BEGIN IONS TITLE=CCMSLIB00017321540 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 283.0925 Da; putative annotation: N/A; putative formula: C11H17N5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:28_b3t2_Pbt:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321540 SCANS=1 55.881199 14.0 88.850899 15.0 121.456902 17.0 127.460197 15.0 133.015106 61.0 150.041397 999.0 150.132904 16.0 187.854294 15.0 212.758698 18.0 231.069504 29.0 254.328003 16.0 282.084808 628.0 302.697998 17.0 318.042114 17.0 545.194824 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321541 PEPMASS=232.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D182_NEG:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321541 SCANS=2 79.957001 96.0 80.964798 21.0 122.036797 188.0 123.044701 15.0 152.071198 999.0 232.027893 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321542 PEPMASS=596.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 268.0758 Da; putative annotation: N/A; putative formula: C9H22N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:13920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321542 SCANS=3 50.175499 17.0 61.3573 18.0 76.094803 19.0 78.957901 42.0 86.510399 26.0 92.216599 22.0 92.221397 29.0 134.046204 222.0 136.510605 22.0 144.488907 19.0 267.070587 93.0 328.042603 999.0 343.12439 23.0 409.940704 24.0 419.786011 22.0 467.822815 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321543 PEPMASS=445.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-O-Methylinosine; LC-tDDA; CE10 (delta mass: 164.0694 Da; putative annotation: N/A; putative formula: C7H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321543 SCANS=4 131.071198 83.0 135.030899 223.0 147.047302 15.0 191.057999 12.0 199.057907 18.0 201.041306 33.0 211.024994 20.0 219.077103 12.0 233.104004 45.0 234.106598 57.0 237.104996 16.0 281.089294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321544 PEPMASS=404.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 213.0484 Da; putative annotation: N/A; putative formula: C5H11NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321544 SCANS=5 61.9869 359.0 85.028099 60.0 87.007301 14.0 93.033096 18.0 127.038597 20.0 173.044601 10.0 191.055298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321545 PEPMASS=383.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Quinic acid (delta mass: 192.0694 Da; putative annotation: N/A; putative formula: C13H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.40.HWS2_neg:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321545 SCANS=6 85.029297 44.0 87.008797 10.0 93.034401 18.0 111.045303 11.0 127.040001 17.0 173.045807 13.0 191.056107 999.0 192.059494 77.0 193.060898 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321546 PEPMASS=383.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Quinic acid (delta mass: 192.0354 Da; putative annotation: N/A; putative formula: CH4N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS1_neg:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321546 SCANS=7 85.029503 46.0 87.008698 11.0 93.034302 19.0 127.040199 15.0 173.045898 12.0 191.056107 999.0 192.059601 78.0 193.060394 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321547 PEPMASS=418.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031712 Guanosine (delta mass: 135.9735 Da; putative annotation: N/A; putative formula: C5N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_F1-F12_NEG:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321547 SCANS=8 51.744701 10.0 59.949402 11.0 68.184196 10.0 86.879501 12.0 133.014801 21.0 150.041397 999.0 151.038406 13.0 151.0448 26.0 172.023407 14.0 173.517105 63.0 173.526596 163.0 202.441193 11.0 282.083405 588.0 282.101105 14.0 283.086395 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321548 PEPMASS=297.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 85.243 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:5319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321548 SCANS=9 59.013802 59.0 61.988201 102.0 66.213303 57.0 73.110199 57.0 73.1614 50.0 74.302803 62.0 76.373901 63.0 79.957199 532.0 80.964996 483.0 82.720901 68.0 102.099403 71.0 109.207199 66.0 117.055801 89.0 126.142899 49.0 131.514999 53.0 132.045395 165.0 178.292297 81.0 212.002808 999.0 213.006805 67.0 297.244293 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321549 PEPMASS=405.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 214.0094 Da; putative annotation: N/A; putative formula: C5H6N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321549 SCANS=10 61.9869 25.0 61.987301 75.0 61.987801 131.0 61.988201 175.0 61.988701 142.0 61.989201 85.0 61.989601 31.0 85.028999 26.0 85.029701 25.0 87.007301 30.0 87.008102 48.0 87.008797 52.0 87.009598 35.0 96.958 37.0 96.9589 69.0 96.959801 99.0 96.960701 88.0 96.961601 54.0 98.954903 36.0 98.955902 46.0 98.956802 35.0 111.004997 49.0 111.006104 173.0 111.007202 335.0 111.0084 494.0 111.009499 454.0 111.010597 283.0 111.011703 125.0 111.012802 36.0 129.017197 24.0 129.0186 38.0 129.020004 39.0 129.021393 25.0 173.005295 35.0 173.007401 57.0 173.009598 66.0 173.011703 46.0 173.013901 25.0 191.009293 31.0 191.011795 125.0 191.014297 407.0 191.0168 729.0 191.019302 999.0 191.021805 829.0 191.024307 498.0 191.026794 192.0 191.029297 56.0 192.019806 24.0 192.022293 36.0 192.024796 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321550 PEPMASS=446.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 234.9914 Da; putative annotation: N/A; putative formula: C6HN7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321550 SCANS=11 79.955902 425.0 80.963699 395.0 92.049004 12.0 132.044205 118.0 212.001602 999.0 446.993103 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321551 PEPMASS=231.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 79.7387 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D163_NEG:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321551 SCANS=12 79.956902 92.0 80.9645 25.0 122.032097 10.0 122.036697 181.0 123.044197 22.0 152.070999 999.0 173.470901 24.0 232.027603 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321552 PEPMASS=1349.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloeresin A (delta mass: 810.739 Da; putative annotation: N/A; putative formula: C45H94N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321552 SCANS=13 83.886101 14.0 159.042206 17.0 163.0401 274.0 164.053894 14.0 189.207306 14.0 248.525299 17.0 259.682098 16.0 375.109192 551.0 376.114105 34.0 378.669312 12.0 393.109802 39.0 495.1745 13.0 539.155579 999.0 540.156982 151.0 540.229675 14.0 540.407104 18.0 541.177002 54.0 543.44342 18.0 959.277405 15.0 1079.330811 172.0 1080.325806 87.0 1081.350464 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321553 PEPMASS=218.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 60.0258 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321553 SCANS=14 59.0145 373.0 60.016602 41.0 80.9655 41.0 96.962601 22.0 116.9291 12.0 128.050797 464.0 129.059799 41.0 130.066193 552.0 131.067307 33.0 144.017502 12.0 156.046494 33.0 157.053299 14.0 157.981796 14.0 158.060593 999.0 158.126801 11.0 168.031204 17.0 174.016998 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321554 PEPMASS=239.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S3_W1:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321554 SCANS=15 131.038101 12.0 132.045593 12.0 159.031906 33.0 160.0401 999.0 224.025604 20.0 239.995605 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321555 PEPMASS=1464.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380481-01_C23H28O13S_ (delta mass: 920.9973 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8212:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321555 SCANS=16 121.029198 45.0 213.022293 11.0 259.028107 40.0 375.076813 10.0 421.078888 19.0 543.118225 999.0 544.120911 155.0 545.119812 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321556 PEPMASS=197.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 46.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321556 SCANS=17 59.013699 32.0 71.0131 51.0 89.018303 80.0 101.017799 76.0 119.035103 15.0 131.034897 18.0 133.050705 16.0 151.061096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321557 PEPMASS=197.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 45.9564 Da; putative annotation: N/A; putative formula: O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321557 SCANS=18 59.013699 33.0 71.0131 47.0 89.018303 83.0 101.017799 75.0 113.024498 15.0 119.034897 17.0 131.034897 16.0 133.050598 13.0 151.061096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321558 PEPMASS=196.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 45.2744 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321558 SCANS=19 59.013699 32.0 71.0131 45.0 89.018303 80.0 101.017799 73.0 113.024399 12.0 119.034897 17.0 131.034897 20.0 133.050598 15.0 151.061096 999.0 151.072296 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321559 PEPMASS=454.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 126.0438 Da; putative annotation: N/A; putative formula: C5H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321559 SCANS=20 78.958801 88.0 134.046906 583.0 134.055695 11.0 192.990295 11.0 328.044891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321560 PEPMASS=431.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 501-36-0 CollisionEnergy:102040 (delta mass: 204.0415 Da; putative annotation: N/A; putative formula: C5H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:7169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321560 SCANS=21 143.049301 53.0 157.064896 13.0 159.080505 23.0 183.080902 33.0 185.060196 116.0 186.062805 15.0 189.055099 18.0 227.071198 999.0 228.0746 157.0 233.081802 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321561 PEPMASS=249.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321561 SCANS=22 85.028 54.0 87.007401 13.0 93.033203 15.0 127.039001 15.0 173.044006 11.0 191.055206 999.0 249.014603 43.0 249.096405 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321562 PEPMASS=500.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 192.0275 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321562 SCANS=23 50.563599 14.0 57.034302 75.0 83.886902 13.0 85.029404 76.0 87.008698 788.0 87.014099 28.0 91.9263 12.0 92.062103 26.0 101.024498 21.0 119.034897 60.0 129.004898 19.0 129.019394 999.0 131.377808 15.0 147.029999 88.0 170.045807 168.0 191.019806 395.0 191.055695 27.0 220.083298 20.0 281.342407 12.0 290.088989 22.0 294.7005 12.0 308.099091 162.0 437.569702 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321563 PEPMASS=310.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 119.9493 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321563 SCANS=24 50.231998 13.0 55.248001 13.0 60.177799 13.0 63.8508 14.0 65.929703 13.0 69.809402 18.0 85.029297 35.0 87.008698 60.0 90.468597 15.0 106.639999 16.0 109.321701 17.0 111.008698 492.0 129.018906 35.0 130.998093 17.0 138.962204 18.0 173.009796 60.0 191.004105 21.0 191.019699 999.0 191.037506 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321564 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:6077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321564 SCANS=25 50.801601 65.0 54.4049 68.0 59.013 644.0 63.574402 75.0 71.0131 658.0 76.841103 125.0 79.489403 79.0 79.530098 73.0 81.006599 79.0 82.334801 85.0 83.246597 80.0 89.024002 999.0 91.9132 301.0 94.029602 150.0 95.976097 82.0 96.935097 85.0 97.611603 80.0 98.425797 89.0 101.024101 249.0 102.988503 98.0 108.045303 406.0 108.650597 83.0 109.048798 92.0 111.920303 81.0 113.024399 114.0 114.013702 80.0 119.034698 178.0 121.830002 103.0 125.0243 152.0 130.983505 414.0 131.434494 77.0 137.024307 290.0 141.181396 83.0 152.035294 573.0 156.733902 102.0 158.9785 248.0 161.045898 88.0 179.056 905.0 181.014008 150.0 183.029602 302.0 193.985504 103.0 194.993393 822.0 203.028198 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321565 PEPMASS=340.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 43.006 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321565 SCANS=26 57.1199 13.0 67.665199 13.0 76.910896 14.0 93.034103 145.0 191.107697 999.0 203.107498 81.0 297.149811 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321566 PEPMASS=803.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 536.164 Da; putative annotation: N/A; putative formula: C24H28N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321566 SCANS=27 92.025299 13.0 126.031097 13.0 135.031296 999.0 136.034393 42.0 267.073486 408.0 268.077301 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321567 PEPMASS=635.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 444.0645 Da; putative annotation: N/A; putative formula: C14H20N8OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321567 SCANS=28 59.012402 11.0 71.012398 11.0 85.028099 73.0 87.007401 18.0 93.033302 22.0 111.0438 11.0 127.038803 23.0 173.0448 12.0 191.055298 999.0 192.058701 61.0 405.101501 457.0 406.105011 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321568 PEPMASS=619.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 428.0912 Da; putative annotation: N/A; putative formula: C19H20N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321568 SCANS=29 85.028099 67.0 87.007202 13.0 93.033203 24.0 111.0438 12.0 127.039001 23.0 173.044601 13.0 191.055298 999.0 192.058701 78.0 405.101593 462.0 406.105011 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321569 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321569 SCANS=30 85.028 78.0 87.007202 17.0 93.033302 22.0 127.038597 18.0 173.045395 11.0 191.055298 999.0 192.058807 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321570 PEPMASS=1556.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(18:0_18:1) - (2-aminoethoxy)[2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 812.3827 Da; putative annotation: N/A; putative formula: C46H60N4O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_1:scan:6687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321570 SCANS=31 173.405701 23.0 173.423401 51.0 196.039001 11.0 202.078796 75.0 281.248901 999.0 282.252197 223.0 283.264587 320.0 283.300201 13.0 284.267609 64.0 290.087585 10.0 462.303497 14.0 480.311005 68.0 481.31311 27.0 591.60907 10.0 744.555298 451.0 745.559387 320.0 1265.826172 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321571 PEPMASS=915.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Paxilline (delta mass: 481.242 Da; putative annotation: N/A; putative formula: C23H35N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8287:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321571 SCANS=32 151.0755 10.0 358.181396 24.0 376.192108 358.0 377.195007 25.0 434.234009 999.0 435.23761 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321572 PEPMASS=401.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 60.6511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321572 SCANS=33 59.012402 76.0 71.012398 68.0 87.0075 12.0 89.022903 203.0 101.023003 64.0 113.0233 57.0 119.033501 107.0 131.033493 19.0 143.033997 54.0 149.044495 17.0 161.0448 73.0 179.055603 331.0 180.058701 20.0 341.108002 999.0 342.111115 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321573 PEPMASS=381.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2F:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321573 SCANS=34 63.885502 16.0 65.440201 14.0 67.154297 17.0 70.6157 16.0 79.830902 14.0 80.443497 16.0 90.534103 14.0 108.019798 22.0 116.272003 16.0 129.183807 15.0 141.253006 14.0 151.025803 999.0 173.460907 54.0 198.427505 15.0 212.198502 16.0 274.832611 16.0 283.068115 523.0 321.024902 34.0 338.0578 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321574 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321574 SCANS=35 91.461502 19.0 116.050598 156.0 131.037598 13.0 132.045593 24.0 159.032593 34.0 160.029999 11.0 160.040497 999.0 204.030701 19.0 229.292801 13.0 240.6353 10.0 366.083405 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321575 PEPMASS=296.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 84.9791 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:5344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321575 SCANS=36 61.988098 31.0 79.9571 480.0 80.964897 423.0 132.045502 175.0 212.002899 999.0 297.245209 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321576 PEPMASS=261.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harman (delta mass: 79.9659 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:3969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321576 SCANS=37 140.049896 40.0 165.045395 74.0 180.070404 109.0 180.494598 20.0 181.077606 999.0 225.064896 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321577 PEPMASS=324.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harman (delta mass: 143.0572 Da; putative annotation: N/A; putative formula: C6H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:11145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321577 SCANS=38 127.871902 56.0 164.833694 42.0 165.039398 85.0 169.041397 86.0 180.074402 133.0 181.070404 999.0 181.088196 89.0 251.9505 105.0 280.138489 110.0 324.126404 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321578 PEPMASS=337.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloe emodin (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_507:scan:7870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321578 SCANS=39 96.960197 55.0 183.045593 12.0 223.040604 18.0 239.035004 26.0 240.042999 419.0 241.050507 24.0 257.046509 10.0 268.0383 28.0 269.045685 999.0 337.205688 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321579 PEPMASS=530.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AVE3295 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:4238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321579 SCANS=40 192.012207 16.0 217.076996 30.0 235.067505 20.0 237.083298 20.0 259.07489 11.0 398.167297 19.0 462.129303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321580 PEPMASS=452.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU042751 Thalidomide (delta mass: 195.8656 Da; putative annotation: N/A; putative formula: C2H2O-1P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321580 SCANS=41 112.985497 72.0 136.040207 21.0 211.0513 47.0 228.054001 23.0 229.061798 114.0 239.046005 19.0 257.056793 999.0 317.058289 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321581 PEPMASS=613.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 291.0948 Da; putative annotation: N/A; putative formula: C16H13N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321581 SCANS=42 78.958603 999.0 96.9692 536.0 110.035698 13.0 138.979904 63.0 150.980103 31.0 181.0616 26.0 192.990295 16.0 211.001099 74.0 279.039215 33.0 322.044312 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321582 PEPMASS=408.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 196.0598 Da; putative annotation: N/A; putative formula: C7H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321582 SCANS=43 51.8899 12.0 75.387199 14.0 79.951103 22.0 79.955902 527.0 80.963699 437.0 80.968597 16.0 81.846802 15.0 92.049103 23.0 98.869797 17.0 132.044006 156.0 212.001694 999.0 239.745605 15.0 304.604614 17.0 393.442902 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321583 PEPMASS=405.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU073652 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide|2-Chloro-4-fluoro-N-{[(E)-2-phenylethenyl]sulfonyl}benzamide|PharmaGSID_48516 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:7484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321583 SCANS=44 79.980904 15.0 101.039703 67.0 119.050301 999.0 128.991699 23.0 153.022003 15.0 171.997299 423.0 208.007507 28.0 238.066605 46.0 302.029785 27.0 328.192505 26.0 338.006409 880.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321584 PEPMASS=424.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU073352 CP-401387|4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:8418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321584 SCANS=45 80.0504 12.0 96.960098 30.0 199.124207 34.0 251.142807 11.0 252.150803 58.0 334.229187 305.0 378.219086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321585 PEPMASS=341.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2F:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321585 SCANS=46 61.253201 13.0 63.828499 12.0 64.440002 12.0 65.060501 13.0 65.527802 12.0 76.638802 12.0 81.326599 12.0 83.751099 13.0 92.332001 11.0 92.9702 11.0 101.065697 13.0 108.019798 25.0 115.276497 14.0 151.025803 999.0 151.032196 18.0 169.113907 12.0 173.453903 26.0 173.462204 53.0 229.048996 14.0 283.068115 514.0 305.049591 36.0 305.309296 14.0 341.026886 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321586 PEPMASS=357.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 73.933 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2F:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321586 SCANS=47 58.720501 15.0 61.931301 12.0 64.171799 13.0 68.317902 12.0 72.357697 12.0 86.728302 13.0 91.315903 13.0 94.490898 13.0 108.019798 32.0 140.402802 14.0 141.045197 12.0 141.0513 13.0 147.525894 12.0 151.025803 999.0 151.032394 24.0 151.443497 12.0 155.571594 13.0 167.210495 14.0 167.910507 13.0 170.067001 13.0 173.462799 98.0 176.675003 13.0 199.926895 12.0 214.004807 13.0 283.068115 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321587 PEPMASS=425.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 84.0215 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_8_HILICneg:scan:14016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321587 SCANS=48 59.014198 999.0 71.014099 532.0 73.029701 489.0 85.029099 381.0 89.024696 692.0 101.025002 559.0 113.024696 435.0 119.035301 435.0 128.764999 341.0 135.383698 319.0 161.047104 425.0 162.050201 285.0 221.067505 638.0 222.069901 681.0 268.491699 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321588 PEPMASS=431.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Resveratrol (delta mass: 204.0637 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:7137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321588 SCANS=49 143.049301 81.0 157.064804 17.0 159.080597 30.0 181.065704 15.0 182.0728 15.0 183.080902 34.0 185.060104 148.0 186.063797 21.0 227.071106 999.0 228.074493 165.0 233.082397 19.0 251.071793 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321589 PEPMASS=275.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Tryptophan CollisionEnergy:102040 (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321589 SCANS=50 57.4874 15.0 59.012299 20.0 71.057602 17.0 72.007698 223.0 74.0233 213.0 75.151001 18.0 75.181099 18.0 87.056702 16.0 87.678596 16.0 97.2062 16.0 116.049301 667.0 121.838898 20.0 130.065094 31.0 142.065201 176.0 147.287704 20.0 159.091507 201.0 161.046494 18.0 186.055099 43.0 203.081894 999.0 218.847794 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321590 PEPMASS=315.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 128.1203 Da; putative annotation: N/A; putative formula: C8H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E4_11:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321590 SCANS=51 57.033901 30.0 95.050102 12.0 97.065697 94.0 113.097198 15.0 123.081596 51.0 125.097099 999.0 143.107697 28.0 169.086899 21.0 187.097504 630.0 315.217712 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321591 PEPMASS=371.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 176.0312 Da; putative annotation: N/A; putative formula: C10H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321591 SCANS=52 59.0149 20.0 75.009804 42.0 99.009102 26.0 115.003098 100.0 129.022293 60.0 159.029907 28.0 175.026398 305.0 177.041595 80.0 195.052399 999.0 195.074799 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321592 PEPMASS=325.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_33_HILICneg:scan:7034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321592 SCANS=53 45.159801 21.0 75.6661 20.0 135.031601 923.0 135.048798 46.0 136.035095 27.0 137.038406 23.0 148.325806 25.0 178.864899 26.0 267.074188 999.0 269.077606 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321593 PEPMASS=373.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 46.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:10926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321593 SCANS=54 51.467999 15.0 51.914299 16.0 52.561699 19.0 55.8601 20.0 56.0611 19.0 57.494099 24.0 59.013302 130.0 61.824902 24.0 61.987701 21.0 63.325699 24.0 71.013298 75.0 81.733398 23.0 83.050003 999.0 84.053398 39.0 84.936401 24.0 85.029198 38.0 89.024101 139.0 93.0345 497.0 95.050102 34.0 101.024399 86.0 102.956802 31.0 113.024399 39.0 119.035202 55.0 122.976501 22.0 131.126801 22.0 137.2789 25.0 149.133408 37.0 161.060806 28.0 171.103195 28.0 174.9561 70.0 181.352097 25.0 189.092102 591.0 190.095596 90.0 193.123505 43.0 201.091995 36.0 209.118301 24.0 221.1185 329.0 222.122299 47.0 233.1185 55.0 233.688705 24.0 295.134491 56.0 296.138611 25.0 312.115692 28.0 327.160095 776.0 328.163086 231.0 358.196899 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321594 PEPMASS=973.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 510.2113 Da; putative annotation: N/A; putative formula: C36H31OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321594 SCANS=55 151.002899 25.0 173.527603 18.0 173.546005 153.0 178.997803 21.0 255.029404 28.0 271.024292 44.0 300.026886 591.0 301.03421 371.0 302.037109 16.0 463.087006 999.0 464.09079 67.0 481.227814 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321595 PEPMASS=335.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 168.0289 Da; putative annotation: N/A; putative formula: C5H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321595 SCANS=56 56.994499 41.0 56.9949 69.0 56.9953 87.0 56.995701 65.0 56.996101 37.0 59.984001 38.0 59.984501 62.0 59.984901 69.0 59.985401 47.0 59.985802 24.0 69.007599 24.0 69.008102 53.0 69.008698 83.0 69.009201 87.0 69.009804 57.0 69.0103 28.0 96.017799 25.0 96.0186 65.0 96.019501 108.0 96.020401 128.0 96.021301 92.0 96.022202 50.0 97.004097 22.0 124.011002 41.0 124.012299 133.0 124.013603 243.0 124.0149 341.0 124.016197 291.0 124.017502 176.0 124.018799 69.0 142.025208 21.0 167.009506 23.0 167.011505 25.0 167.013596 70.0 167.015594 251.0 167.0177 570.0 167.019699 917.0 167.021698 999.0 167.023804 678.0 167.025803 351.0 167.027893 103.0 167.029907 31.0 167.031998 20.0 188.936096 37.0 188.938599 54.0 188.940994 47.0 188.943497 29.0 206.946701 21.0 206.9496 29.0 206.952393 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321596 PEPMASS=507.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321596 SCANS=57 75.007698 73.0 99.007698 11.0 129.018402 35.0 147.029007 24.0 165.039597 999.0 195.050201 14.0 215.758301 27.0 303.501495 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321597 PEPMASS=391.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 196.0205 Da; putative annotation: N/A; putative formula: C2N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321597 SCANS=58 75.008301 57.0 85.028999 12.0 87.008301 26.0 99.008202 50.0 129.018707 162.0 159.029205 13.0 177.039703 21.0 195.050201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321598 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run713:scan:4170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321598 SCANS=59 55.935001 67.0 59.013 181.0 63.974998 72.0 68.739304 66.0 71.013397 215.0 76.483398 71.0 82.148499 75.0 89.024101 269.0 101.024597 291.0 109.947502 76.0 118.886497 83.0 121.811501 77.0 125.444801 96.0 129.055893 652.0 144.4021 76.0 151.061203 999.0 168.006302 235.0 193.072693 160.0 211.025497 521.0 211.082596 913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321599 PEPMASS=405.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5'-Methylthioinosine (delta mass: 108.053 Da; putative annotation: N/A; putative formula: C3H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:8440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321599 SCANS=60 148.747696 10.0 153.018097 130.0 173.530899 21.0 173.548401 61.0 177.018204 30.0 195.065002 16.0 197.058899 18.0 209.081802 11.0 242.057098 36.0 243.064804 820.0 243.087494 13.0 243.094696 16.0 244.068497 48.0 285.0755 29.0 297.060089 999.0 298.06369 48.0 329.058289 18.0 359.207611 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321600 PEPMASS=204.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 36.0384 Da; putative annotation: N/A; putative formula: C4H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:KB-1:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321600 SCANS=61 72.0093 43.0 73.012497 12.0 74.024803 30.0 116.050598 77.0 117.053902 120.0 130.087402 55.0 143.069504 31.0 146.046005 94.0 146.065002 12.0 150.056198 58.0 158.126602 18.0 159.092697 12.0 160.095993 71.0 161.894196 23.0 166.051193 33.0 168.066605 999.0 172.040298 23.0 187.059601 15.0 203.940994 24.0 204.030197 18.0 204.066193 17.0 204.079498 24.0 204.0858 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321601 PEPMASS=414.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_B5_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321601 SCANS=62 78.957802 999.0 96.676003 10.0 96.965302 17.0 96.968399 315.0 134.046295 310.0 138.979294 33.0 146.945694 11.0 150.979507 54.0 154.203796 10.0 162.666504 10.0 190.959595 11.0 192.990402 40.0 211.001297 121.0 278.915192 21.0 346.056702 580.0 368.039093 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321602 PEPMASS=259.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 78.0352 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:4965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321602 SCANS=63 59.013199 24.0 71.013298 35.0 73.028999 10.0 77.028099 137.0 85.0289 15.0 89.024101 59.0 92.6689 10.0 101.024498 56.0 113.0243 12.0 119.035004 15.0 163.061005 30.0 177.046204 15.0 181.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321603 PEPMASS=135.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 3.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S020:scan:10497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321603 SCANS=64 104.053101 133.0 131.038803 149.0 132.046097 999.0 132.062103 252.0 133.051804 150.0 135.057297 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321604 PEPMASS=335.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 166.0745 Da; putative annotation: N/A; putative formula: C8H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321604 SCANS=65 59.014198 83.0 61.989101 490.0 70.029297 72.0 71.050003 55.0 75.004898 37.0 112.026703 69.0 113.022697 138.0 115.004097 46.0 125.036003 48.0 127.037201 24.0 131.047897 50.0 151.049805 372.0 157.106903 41.0 168.052399 28.0 169.061203 999.0 169.098404 338.0 275.102509 538.0 335.105286 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321605 PEPMASS=381.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 191.0641 Da; putative annotation: N/A; putative formula: C6H14N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321605 SCANS=66 84.045601 45.0 98.060402 39.0 112.041901 36.0 128.031998 18.0 138.052597 12.0 142.052307 283.0 144.102707 20.0 148.044296 347.0 150.0439 29.0 166.065002 10.0 167.062302 17.0 171.078506 10.0 171.093307 10.0 180.078796 21.0 183.093903 19.0 188.092194 100.0 189.098801 11.0 189.449295 33.0 190.054596 999.0 190.097305 40.0 191.057999 29.0 192.049698 27.0 192.060898 40.0 195.092697 15.0 199.069305 15.0 209.131104 11.0 215.082108 44.0 237.108398 24.0 273.125 13.0 327.156891 14.0 335.117004 65.0 337.100494 14.0 345.1521 19.0 381.107788 15.0 381.143005 20.0 381.205902 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321606 PEPMASS=401.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 60.4611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321606 SCANS=67 59.012402 75.0 66.204201 13.0 71.012299 54.0 87.0075 12.0 89.022903 198.0 101.023102 57.0 113.023399 49.0 119.0336 107.0 131.0336 21.0 143.034103 45.0 149.044495 19.0 161.044907 69.0 179.055695 298.0 341.108307 999.0 342.111511 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321607 PEPMASS=353.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TES (delta mass: 125.0145 Da; putative annotation: N/A; putative formula: C4H4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321607 SCANS=68 79.955704 28.0 80.963501 17.0 122.973999 14.0 124.005997 132.0 136.006302 10.0 150.022003 17.0 180.032394 48.0 210.043396 11.0 228.054306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321608 PEPMASS=366.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 234.0352 Da; putative annotation: N/A; putative formula: C6H13N4P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321608 SCANS=69 89.0261 169.0 99.006897 122.0 104.051598 175.0 131.036606 106.0 132.0298 76.0 132.046204 999.0 144.5233 139.0 162.048401 155.0 163.758896 109.0 191.435303 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321609 PEPMASS=671.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 484.3186 Da; putative annotation: N/A; putative formula: C30H44O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:3346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321609 SCANS=70 57.033798 47.0 59.0131 22.0 83.050003 23.0 97.065804 145.0 99.008301 19.0 100.960701 24.0 111.081596 52.0 112.985802 28.0 115.076202 19.0 123.082199 73.0 125.097099 999.0 171.103394 20.0 187.097397 470.0 189.129105 11.0 261.136108 11.0 627.418213 29.0 635.394226 24.0 653.406616 29.0 671.416809 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321610 PEPMASS=276.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C10_348:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321610 SCANS=71 72.044899 14.0 79.957001 11.0 181.159805 10.0 183.175598 11.0 198.186096 54.0 212.201797 108.0 238.217499 76.0 240.196899 77.0 254.212494 152.0 256.228088 999.0 276.171295 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321611 PEPMASS=287.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of thymidine CollisionEnergy:102040 (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ar.el._1-A,7_01_16811:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321611 SCANS=72 57.8801 15.0 72.452103 20.0 77.742798 22.0 88.087196 23.0 88.729202 15.0 89.2575 14.0 103.943901 20.0 116.0923 22.0 123.041397 20.0 125.038696 83.0 126.035698 17.0 130.1064 31.0 137.294006 17.0 143.117996 31.0 149.609497 20.0 151.049301 123.0 154.122498 20.0 155.828903 21.0 157.472702 18.0 169.358505 14.0 181.136795 19.0 188.099197 27.0 189.953796 19.0 192.438797 14.0 193.940002 17.0 195.329498 28.0 198.080994 22.0 199.026093 23.0 200.096802 20.0 200.1772 24.0 202.301193 17.0 207.020203 23.0 210.096207 14.0 215.104706 25.0 224.479706 15.0 224.758698 23.0 225.774399 16.0 229.076294 20.0 232.312805 16.0 240.394699 28.0 240.462906 25.0 241.082306 999.0 242.085693 144.0 243.139008 22.0 243.192505 19.0 243.997894 20.0 246.306702 15.0 250.943802 18.0 258.140808 17.0 287.091492 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321612 PEPMASS=630.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 418.1079 Da; putative annotation: N/A; putative formula: C26H10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321612 SCANS=73 79.956802 477.0 80.9646 360.0 81.952599 25.0 82.960503 21.0 92.050102 21.0 132.045395 137.0 133.048798 16.0 137.060806 16.0 181.050705 47.0 212.002304 999.0 213.005402 133.0 213.996994 51.0 261.007294 58.0 291.959412 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321613 PEPMASS=848.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031712 Guanosine (delta mass: 566.1859 Da; putative annotation: N/A; putative formula: C34H31O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321613 SCANS=74 65.313301 15.0 76.747902 16.0 81.983803 16.0 84.777702 18.0 91.868301 32.0 126.030899 33.0 133.015594 216.0 150.042206 999.0 151.0457 32.0 165.884506 16.0 226.037704 22.0 282.085114 479.0 283.089111 25.0 297.792297 23.0 565.175171 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321614 PEPMASS=306.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 90.033 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321614 SCANS=75 59.013302 36.0 74.0065 13.0 76.125603 19.0 89.024101 20.0 99.008797 26.0 100.988098 13.0 116.051102 32.0 127.004204 11.0 136.007996 17.0 156.046295 182.0 216.067596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321615 PEPMASS=225.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmane (delta mass: 43.9669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:3435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321615 SCANS=76 59.009602 72.0 61.986 47.0 84.9757 17.0 92.991699 17.0 96.953796 133.0 99.002899 26.0 109.034897 17.0 118.032997 17.0 118.989304 78.0 137.031998 17.0 140.050903 17.0 145.0849 17.0 149.007904 34.0 153.049393 17.0 165.0392 34.0 166.050003 17.0 180.066803 81.0 181.073395 999.0 182.052399 17.0 225.072998 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321616 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU111853 Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 202.0466 Da; putative annotation: N/A; putative formula: C12H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321616 SCANS=77 94.0411 37.0 122.035896 229.0 135.007507 20.0 140.0466 34.0 164.033905 605.0 179.057404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321617 PEPMASS=637.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Warfarin (delta mass: 330.0892 Da; putative annotation: N/A; putative formula: C21H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_504:scan:7629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321617 SCANS=78 57.034 81.0 59.539398 11.0 71.530602 10.0 75.086304 10.0 81.875603 11.0 94.819901 12.0 100.936203 11.0 102.554802 11.0 131.230896 11.0 141.654099 12.0 161.024597 883.0 162.456802 11.0 223.077499 24.0 239.018707 12.0 250.063599 350.0 307.0979 999.0 557.372986 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321618 PEPMASS=524.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrocidine B (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:19864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321618 SCANS=79 171.100998 13.0 189.058304 15.0 391.246613 97.0 392.240814 200.0 393.230103 38.0 445.284607 56.0 445.301605 23.0 488.284485 999.0 489.291504 133.0 506.334991 16.0 524.232788 22.0 524.262695 91.0 524.288025 17.0 524.341614 91.0 524.370483 41.0 524.412903 96.0 524.480225 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321619 PEPMASS=403.846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 208.9281 Da; putative annotation: N/A; putative formula: C4H3NO3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE30:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321619 SCANS=80 79.891197 12.0 149.040298 12.0 156.958099 11.0 194.917603 999.0 195.920898 841.0 196.913895 15.0 208.160599 17.0 208.171799 28.0 280.192108 10.0 303.89801 97.0 331.89151 28.0 367.86911 671.0 378.466888 10.0 397.223785 10.0 403.846893 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321620 PEPMASS=603.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_HCD100_170918 (delta mass: 302.0063 Da; putative annotation: N/A; putative formula: C14H6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321620 SCANS=81 173.024399 10.0 185.024399 19.0 201.019394 16.0 229.014297 35.0 245.009201 12.0 257.009186 23.0 283.996399 29.0 299.991486 25.0 300.998688 999.0 301.015289 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321621 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 204.0645 Da; putative annotation: Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_14_HILICneg:scan:14276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321621 SCANS=82 59.014099 999.0 67.268097 223.0 71.014099 427.0 89.024902 541.0 91.279503 228.0 99.489304 208.0 101.024597 577.0 119.035599 372.0 161.046402 310.0 163.052704 265.0 221.068695 508.0 223.070801 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321622 PEPMASS=260.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harman (delta mass: 78.9461 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321622 SCANS=83 79.957199 126.0 80.964996 12.0 92.063301 20.0 165.043198 52.0 166.026901 78.0 166.046402 184.0 180.066605 92.0 181.036499 20.0 181.050995 671.0 181.070206 999.0 181.086502 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321623 PEPMASS=713.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 360.0857 Da; putative annotation: N/A; putative formula: C19H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321623 SCANS=84 96.998703 33.0 126.382103 18.0 127.32 19.0 135.044205 61.0 137.023697 20.0 152.880402 19.0 155.033798 28.0 173.044907 544.0 179.034393 366.0 191.055695 313.0 233.747803 15.0 242.057999 25.0 269.081512 17.0 271.0979 140.0 353.088196 999.0 359.078186 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321624 PEPMASS=216.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_2RF14647_NEG:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321624 SCANS=85 128.049393 148.0 144.044403 39.0 172.039597 446.0 190.050293 999.0 215.993195 64.0 216.012604 32.0 216.029907 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321625 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_26_HILICneg:scan:14042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321625 SCANS=86 43.828602 162.0 47.6269 161.0 53.231098 164.0 59.013901 852.0 71.014397 392.0 81.162697 192.0 86.535004 158.0 89.024902 498.0 101.024902 501.0 113.812302 165.0 141.085999 198.0 179.055893 256.0 221.066498 307.0 383.122009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321626 PEPMASS=305.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 37.9747 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL45:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321626 SCANS=87 92.025398 22.0 108.020798 32.0 135.031296 999.0 136.036804 10.0 137.033401 20.0 267.073792 776.0 269.077789 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321627 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321627 SCANS=88 92.025299 21.0 108.019997 22.0 135.031693 999.0 177.045395 11.0 267.074402 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321628 PEPMASS=1323.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCRIS 2382 CollisionEnergy:102040 (delta mass: 920.9969 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321628 SCANS=89 147.043396 14.0 164.070297 13.0 166.990005 168.0 167.0298 15.0 209.994293 12.0 211.0159 232.0 212.021896 15.0 231.051407 17.0 239.009399 23.0 249.021103 15.0 254.026199 40.0 255.026093 10.0 314.058899 70.0 322.103699 18.0 323.109711 12.0 340.069794 14.0 358.086487 641.0 359.089111 48.0 360.082214 27.0 402.074707 999.0 403.077209 141.0 404.073395 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321629 PEPMASS=683.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321629 SCANS=90 58.0061 21.0 59.013901 629.0 68.890404 202.0 68.8937 41.0 71.013901 446.0 72.993202 53.0 73.029404 34.0 83.013802 24.0 84.803299 16.0 85.029503 76.0 89.024399 580.0 95.013802 40.0 101.024399 250.0 107.507698 17.0 113.024399 201.0 118.956299 16.0 119.035202 176.0 131.034805 23.0 143.035202 42.0 160.329498 20.0 161.045303 128.0 179.056107 246.0 197.007904 21.0 221.066406 29.0 274.808807 21.0 288.946014 23.0 341.108307 999.0 342.110901 102.0 343.117493 22.0 350.860596 25.0 463.249603 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321630 PEPMASS=475.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321630 SCANS=91 83.014198 22.0 93.035301 67.0 107.014999 93.0 119.051003 198.0 125.0252 11.0 151.003006 421.0 164.010101 11.0 165.017807 20.0 169.012894 32.0 177.017303 74.0 269.044312 11.0 270.046112 11.0 271.061493 999.0 475.124298 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321631 PEPMASS=473.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 132.0935 Da; putative annotation: N/A; putative formula: C10H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:3892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321631 SCANS=92 59.012501 999.0 64.501602 49.0 65.300102 52.0 69.123199 399.0 71.012398 662.0 72.991699 63.0 73.028 104.0 83.012604 58.0 85.028198 196.0 87.007599 65.0 89.023003 480.0 96.777802 148.0 101.022903 485.0 113.022903 167.0 119.033302 286.0 125.023102 252.0 141.662003 57.0 143.033493 139.0 145.027893 58.0 148.3349 49.0 149.095703 572.0 161.044693 131.0 177.054703 59.0 179.054703 73.0 212.157196 56.0 221.065796 144.0 263.077087 82.0 311.149414 122.0 313.349915 49.0 323.097809 163.0 343.904694 57.0 376.116699 57.0 423.933807 49.0 473.164703 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321632 PEPMASS=279.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321632 SCANS=93 61.9883 21.0 63.5028 16.0 66.487999 17.0 73.8815 16.0 79.957001 597.0 80.964897 487.0 100.9338 21.0 120.9459 17.0 132.045502 244.0 146.960693 36.0 169.315506 16.0 174.956299 18.0 178.283401 18.0 212.002808 999.0 275.664795 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321633 PEPMASS=833.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicin (delta mass: 386.1246 Da; putative annotation: N/A; putative formula: C14H26O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_10_st2a_Amb_0h_5ul_ddms2:scan:2747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321633 SCANS=94 59.012901 12.0 62.2743 10.0 71.012901 12.0 74.990097 282.0 79.956497 163.0 80.964203 19.0 85.028503 14.0 95.951401 659.0 96.959198 999.0 163.941605 11.0 195.032898 12.0 205.043793 20.0 259.013214 25.0 274.98999 17.0 384.246002 10.0 447.053894 259.0 475.930908 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321634 PEPMASS=695.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321634 SCANS=95 71.013298 13.0 85.029198 91.0 87.0084 26.0 93.034401 40.0 111.045197 15.0 127.040001 33.0 171.029907 11.0 173.045502 17.0 191.056 999.0 353.109192 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321635 PEPMASS=518.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 172.0176 Da; putative annotation: N/A; putative formula: C3H4N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321635 SCANS=96 78.957199 22.0 96.966202 11.0 211.000595 25.0 346.056488 999.0 346.085907 23.0 518.086975 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321636 PEPMASS=341.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321636 SCANS=97 83.049797 714.0 84.053101 42.0 93.034203 26.0 95.049896 10.0 109.029297 17.0 189.091904 999.0 190.095306 149.0 209.118195 11.0 295.133789 256.0 296.137085 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321637 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:11410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321637 SCANS=98 50.4021 54.0 50.404598 48.0 52.209202 57.0 57.534801 71.0 59.0131 107.0 67.083801 60.0 70.009201 62.0 71.049301 58.0 71.123001 64.0 79.791702 65.0 83.049698 278.0 88.769501 64.0 93.034203 183.0 111.081398 125.0 112.282799 67.0 115.3284 59.0 122.158096 78.0 125.097 104.0 163.039001 93.0 171.102493 350.0 173.827301 68.0 189.092194 231.0 191.107697 999.0 201.113495 81.0 203.107895 114.0 211.134293 98.0 213.149094 74.0 225.150406 92.0 227.130798 87.0 233.116104 254.0 275.050415 82.0 297.149689 756.0 341.138397 125.0 341.196014 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321638 PEPMASS=502.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 173.9648 Da; putative annotation: N/A; putative formula: CH2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321638 SCANS=99 59.012199 20.0 78.957603 93.0 116.927299 10.0 119.0158 51.0 134.046097 661.0 192.988495 17.0 319.180511 10.0 328.045807 999.0 329.047302 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321639 PEPMASS=691.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 402.153 Da; putative annotation: N/A; putative formula: C21H27N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321639 SCANS=100 97.028603 18.0 109.028603 67.0 123.044197 29.0 125.023399 71.0 137.023499 43.0 139.039093 13.0 149.023697 14.0 150.031204 11.0 151.038895 34.0 161.059799 23.0 164.0103 13.0 165.018295 26.0 167.033798 19.0 173.537201 50.0 175.039093 11.0 179.033905 53.0 187.038895 20.0 188.046799 16.0 202.062897 13.0 203.070297 77.0 205.049698 70.0 221.080994 25.0 227.070404 15.0 245.080704 177.0 247.059799 12.0 289.070587 999.0 289.101288 15.0 290.073914 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321640 PEPMASS=819.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 356.1114 Da; putative annotation: N/A; putative formula: C19H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321640 SCANS=101 151.003098 19.0 173.535294 92.0 173.554504 28.0 178.998306 18.0 255.028 20.0 271.023987 49.0 277.218109 10.0 300.026886 599.0 301.03421 349.0 302.039093 18.0 316.021912 66.0 401.183807 11.0 463.087494 999.0 463.670197 11.0 464.090302 84.0 807.082825 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321641 PEPMASS=505.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ascochlorin (delta mass: 102.066 Da; putative annotation: N/A; putative formula: CH6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_2993:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321641 SCANS=102 101.058998 23.0 200.084793 16.0 209.006897 22.0 228.087204 11.0 237.056503 12.0 264.050415 24.0 265.070404 26.0 278.987488 13.0 290.273804 12.0 401.147888 11.0 403.170013 999.0 505.249908 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321642 PEPMASS=269.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321642 SCANS=103 51.595699 46.0 54.641499 58.0 59.493099 45.0 67.390198 47.0 79.955902 461.0 80.963699 383.0 104.901299 59.0 105.015602 54.0 132.044495 134.0 140.764603 50.0 145.3974 66.0 151.826508 59.0 212.001602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321643 PEPMASS=697.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 315.1431 Da; putative annotation: N/A; putative formula: C13H21N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321643 SCANS=104 115.003601 106.0 134.046799 50.0 206.068298 332.0 209.092407 12.0 250.057693 46.0 252.134705 12.0 266.089386 24.0 284.125 28.0 314.136108 132.0 382.100189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321644 PEPMASS=617.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 309.1062 Da; putative annotation: N/A; putative formula: C11H19NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321644 SCANS=105 87.008698 999.0 98.060898 20.0 100.040497 14.0 101.0242 18.0 119.035004 85.0 170.045807 252.0 220.082703 27.0 290.088501 31.0 308.098907 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321645 PEPMASS=665.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 283.1169 Da; putative annotation: N/A; putative formula: C12H17N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321645 SCANS=106 50.069901 25.0 52.3787 23.0 63.151798 23.0 66.140297 22.0 78.766701 26.0 84.343803 27.0 111.231499 33.0 115.003502 107.0 134.047302 81.0 156.740799 28.0 206.068405 342.0 250.057907 58.0 266.087585 34.0 312.610809 37.0 340.291687 27.0 382.100586 999.0 561.014099 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321646 PEPMASS=519.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 260.0299 Da; putative annotation: N/A; putative formula: C6H13O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321646 SCANS=107 78.958 129.0 93.074303 10.0 96.968597 689.0 109.5625 11.0 138.979294 42.0 168.9897 48.0 199.000504 92.0 219.3246 13.0 221.578506 10.0 223.000107 16.0 259.021912 999.0 303.509186 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321647 PEPMASS=262.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:5165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321647 SCANS=108 51.278 66.0 63.173901 61.0 68.253197 77.0 80.974602 77.0 81.489799 69.0 91.921204 89.0 92.160202 70.0 92.929001 146.0 101.341698 63.0 102.525497 65.0 116.858597 66.0 122.9646 86.0 126.863602 71.0 142.276703 64.0 158.940796 999.0 165.554901 63.0 177.563599 69.0 194.917404 217.0 210.003601 197.0 223.048798 66.0 223.509598 78.0 247.318207 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321648 PEPMASS=409.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 228.1363 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321648 SCANS=109 59.012299 59.0 71.012299 66.0 73.028 16.0 85.028 18.0 85.0644 40.0 89.022903 74.0 101.023003 108.0 113.023003 11.0 119.033798 23.0 131.070099 730.0 163.060104 51.0 181.070999 999.0 245.139297 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321649 PEPMASS=639.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 176.0474 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:6942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321649 SCANS=110 51.455502 12.0 71.012299 10.0 92.189903 20.0 96.958298 11.0 151.002106 80.0 161.0233 23.0 175.0392 12.0 178.996994 42.0 193.050003 10.0 243.029099 13.0 255.029999 76.0 271.024811 122.0 272.032288 20.0 273.041199 11.0 299.019989 14.0 300.027313 999.0 301.035004 444.0 315.050995 36.0 323.076508 12.0 463.088715 332.0 477.104309 15.0 639.136475 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321650 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B5:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321650 SCANS=111 59.0131 682.0 69.488297 150.0 70.269203 137.0 71.013397 747.0 87.212799 183.0 89.024002 999.0 90.051003 141.0 90.995399 152.0 100.702003 182.0 101.024101 229.0 103.980301 175.0 107.020798 148.0 113.0243 174.0 127.554604 158.0 179.057007 219.0 208.126495 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321651 PEPMASS=380.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_HCD100_170918 (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:6278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321651 SCANS=112 111.008904 12.0 145.029404 10.0 173.024399 17.0 185.024506 28.0 201.019699 28.0 229.014008 48.0 245.009094 20.0 257.009308 28.0 283.996399 39.0 299.991486 36.0 300.998993 999.0 380.954803 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321652 PEPMASS=747.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 556.1614 Da; putative annotation: N/A; putative formula: C46H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321652 SCANS=113 59.012299 13.0 85.028099 92.0 87.007301 17.0 93.033302 25.0 127.038498 20.0 173.044601 14.0 191.055298 999.0 192.058899 67.0 405.101715 386.0 406.105896 47.0 476.424011 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321653 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-resveratrol - 40.0 eV (delta mass: 230.04 Da; putative annotation: N/A; putative formula: C5H6N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321653 SCANS=114 56.768398 13.0 115.055496 21.0 117.034698 37.0 119.050201 24.0 141.071198 21.0 143.050293 326.0 157.065796 32.0 159.081497 44.0 180.058701 15.0 181.066101 41.0 182.073502 43.0 183.045105 16.0 183.081696 43.0 185.060898 232.0 225.055893 82.0 227.071701 999.0 249.053696 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321654 PEPMASS=163.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 5.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S080:scan:11585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321654 SCANS=115 108.019798 184.0 128.050903 502.0 130.063904 708.0 158.061996 999.0 159.061493 112.0 159.102493 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321655 PEPMASS=401.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 60.5811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321655 SCANS=116 59.012501 88.0 71.012398 70.0 87.007401 13.0 89.022903 207.0 101.023102 67.0 113.023499 51.0 119.0336 118.0 131.0336 26.0 143.034103 47.0 149.0448 15.0 161.044998 70.0 179.055801 343.0 180.058701 17.0 341.108398 999.0 342.111603 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321656 PEPMASS=401.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 60.3311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321656 SCANS=117 59.012501 81.0 65.9076 11.0 71.012398 54.0 87.0075 12.0 89.022903 179.0 101.023102 50.0 113.022797 46.0 119.0336 100.0 131.0336 21.0 143.034103 50.0 149.044601 12.0 161.044907 54.0 179.055695 296.0 341.108307 999.0 342.111298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321657 PEPMASS=547.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 380.0189 Da; putative annotation: N/A; putative formula: C21H8N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_28_T10_NEG:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321657 SCANS=118 69.007599 14.0 69.008202 41.0 69.008698 63.0 69.0093 64.0 69.009804 41.0 69.010399 18.0 96.017899 25.0 96.018799 61.0 96.019699 101.0 96.020599 113.0 96.0215 77.0 96.0224 38.0 97.003304 18.0 97.004204 20.0 97.005096 16.0 124.011002 39.0 124.012299 136.0 124.013603 252.0 124.0149 356.0 124.016197 307.0 124.017502 186.0 124.018898 74.0 124.020203 17.0 142.023804 13.0 142.025406 18.0 142.026993 17.0 167.009598 18.0 167.011597 21.0 167.013702 71.0 167.015701 267.0 167.017807 593.0 167.019806 945.0 167.021896 999.0 167.023895 665.0 167.026001 337.0 167.028 100.0 167.029999 35.0 167.032104 27.0 167.034103 18.0 167.036194 18.0 185.8927 13.0 232.556503 12.0 357.020813 32.0 357.0271 55.0 357.033508 62.0 357.039886 42.0 357.046295 21.0 479.297913 14.0 479.3078 17.0 479.317688 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321658 PEPMASS=638.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 316.1273 Da; putative annotation: N/A; putative formula: C13H20N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_1-:scan:4338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321658 SCANS=119 78.959 999.0 88.224098 13.0 96.969299 415.0 102.866997 13.0 110.036201 26.0 124.7491 12.0 128.559402 12.0 138.980804 46.0 150.980804 17.0 211.001099 23.0 220.793106 13.0 322.044495 613.0 485.050598 15.0 518.137573 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321659 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321659 SCANS=120 85.029404 82.0 87.008698 17.0 93.0345 30.0 111.045197 13.0 127.0401 31.0 173.045502 16.0 191.055893 999.0 191.071793 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321660 PEPMASS=279.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Ile (delta mass: 35.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S2_W1:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321660 SCANS=121 82.065804 19.0 128.109207 15.0 129.102295 19.0 130.087494 249.0 182.155197 17.0 199.181198 307.0 243.134094 20.0 243.1707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321661 PEPMASS=419.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 229.0183 Da; putative annotation: N/A; putative formula: C5H14NO3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321661 SCANS=122 73.366402 12.0 80.350601 12.0 84.044998 31.0 85.788597 12.0 98.0606 41.0 112.039902 35.0 118.961197 11.0 141.016495 17.0 142.050598 271.0 145.769196 11.0 148.043503 321.0 173.456894 49.0 175.489594 12.0 182.267502 13.0 183.572495 12.0 190.054001 999.0 193.689499 10.0 226.514496 12.0 264.980103 10.0 326.056 12.0 369.048309 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321662 PEPMASS=203.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:2_b2t1_blank:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321662 SCANS=123 73.161003 49.0 106.216499 60.0 116.049698 477.0 141.045105 82.0 156.954605 54.0 159.040894 60.0 159.055496 999.0 159.069595 71.0 174.918594 102.0 192.928406 167.0 203.045593 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321663 PEPMASS=805.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 464.2632 Da; putative annotation: N/A; putative formula: C33H37P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321663 SCANS=124 52.448299 138.0 59.013 999.0 68.793297 139.0 71.013199 650.0 74.661903 138.0 74.943497 160.0 85.029297 260.0 89.023903 605.0 92.984299 153.0 101.0243 681.0 108.862602 153.0 113.0243 321.0 119.035004 366.0 179.055801 221.0 179.410904 157.0 208.552002 179.0 221.067398 274.0 320.410889 158.0 481.18631 146.0 481.263489 372.0 545.965881 182.0 643.317871 234.0 657.349487 183.0 711.481689 183.0 805.373413 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321664 PEPMASS=541.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoisolariciresinol (delta mass: 180.0791 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321664 SCANS=125 90.289803 13.0 91.134697 14.0 108.020798 10.0 109.028198 33.0 119.618202 12.0 121.028198 31.0 122.0364 73.0 123.043999 25.0 135.044296 19.0 137.023499 20.0 147.042801 12.0 149.060303 12.0 151.039001 20.0 154.026398 12.0 165.055099 230.0 179.071304 70.0 181.087204 14.0 206.446396 11.0 224.947006 23.0 250.900803 11.0 255.209793 10.0 308.21521 12.0 313.141113 12.0 315.124115 27.0 346.142487 152.0 347.148987 41.0 360.156891 14.0 361.165985 999.0 375.180511 45.0 427.481201 11.0 472.910187 11.0 479.503387 11.0 501.734802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321665 PEPMASS=689.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 460.2319 Da; putative annotation: N/A; putative formula: C33H33P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321665 SCANS=126 92.052101 11.0 100.039902 15.0 116.049202 26.0 183.091202 19.0 185.109207 49.0 228.369598 18.0 229.098801 999.0 344.1763 16.0 459.208099 65.0 689.332703 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321666 PEPMASS=613.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 307.0843 Da; putative annotation: N/A; putative formula: C18H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_3:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321666 SCANS=127 58.028198 13.0 74.0233 59.0 86.023499 50.0 90.000801 15.0 99.054604 27.0 120.011597 14.0 128.034393 424.0 129.037903 13.0 143.044495 609.0 144.049393 15.0 145.059906 19.0 146.044296 74.0 153.065796 42.0 160.005707 283.0 166.096695 18.0 167.0448 28.0 171.076904 19.0 177.032806 117.0 179.044998 196.0 185.054901 57.0 197.055603 56.0 210.089294 229.0 211.0923 12.0 213.034302 14.0 228.099197 26.0 231.044907 17.0 242.077698 41.0 254.077393 455.0 255.083298 24.0 272.087402 591.0 273.09079 36.0 288.066315 135.0 306.078308 999.0 307.081909 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321667 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole (delta mass: 73.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S029:scan:13860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321667 SCANS=128 104.0448 148.0 131.037201 333.0 131.049805 83.0 132.045593 999.0 201.115707 309.0 202.049393 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321668 PEPMASS=535.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 268.0802 Da; putative annotation: N/A; putative formula: C10H20O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Pulled_Sample_QC_180228023327:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321668 SCANS=129 78.9589 49.0 92.025299 35.0 92.927803 20.0 108.019997 10.0 135.031204 999.0 267.07309 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321669 PEPMASS=522.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-L-.alpha.-lysophosphatidic acid (delta mass: 87.0319 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321669 SCANS=130 78.959099 696.0 96.969597 57.0 150.980499 18.0 152.996002 999.0 171.006607 29.0 281.248688 25.0 325.312103 15.0 435.252289 280.0 522.284912 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321670 PEPMASS=387.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321670 SCANS=131 78.959099 40.0 92.025497 30.0 96.960197 141.0 96.969398 37.0 108.020599 18.0 135.031494 999.0 267.0737 683.0 387.033203 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321671 PEPMASS=523.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100514 Adenosine 5'-diphosphate|ADP (delta mass: 97.9768 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_2:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321671 SCANS=132 55.277401 51.0 60.666 56.0 61.008301 64.0 62.973801 58.0 69.969398 52.0 76.518799 58.0 78.959099 974.0 87.047203 66.0 91.0047 67.0 105.621002 65.0 128.707901 59.0 134.047195 502.0 147.434204 58.0 153.691803 66.0 158.199905 69.0 158.9254 694.0 194.0793 60.0 217.235504 61.0 232.859802 66.0 271.117706 63.0 272.588989 66.0 328.045288 228.0 426.022491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321672 PEPMASS=554.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 226.0597 Da; putative annotation: N/A; putative formula: C10H14N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321672 SCANS=133 78.958801 74.0 134.046997 502.0 134.052597 11.0 173.456299 12.0 173.463593 11.0 192.990295 10.0 328.045013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321673 PEPMASS=387.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 46.7816 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321673 SCANS=134 55.0182 37.0 57.033798 15.0 58.005501 26.0 59.010201 21.0 59.013199 856.0 60.016602 19.0 66.040199 16.0 71.013496 597.0 72.016701 21.0 72.992699 69.0 75.681503 17.0 77.648697 16.0 77.912201 16.0 81.7258 17.0 83.013496 21.0 85.029503 72.0 87.009003 36.0 89.018799 32.0 89.0243 743.0 90.027802 32.0 92.040398 23.0 95.013901 34.0 99.925797 21.0 101.021797 411.0 102.024803 27.0 103.917702 30.0 111.011703 67.0 113.015999 277.0 119.019699 304.0 122.878403 23.0 127.855301 43.0 131.020294 41.0 142.863007 30.0 143.021103 52.0 144.859802 69.0 149.033905 19.0 157.850998 70.0 159.848007 129.0 160.830002 55.0 161.033401 80.0 162.812607 24.0 162.826599 999.0 179.045395 224.0 180.048798 38.0 206.126602 19.0 234.344498 19.0 299.524292 22.0 341.108307 217.0 342.113403 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321674 PEPMASS=425.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 213.0104 Da; putative annotation: N/A; putative formula: C9H11NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321674 SCANS=135 79.956802 999.0 80.9646 426.0 92.050201 42.0 120.045303 12.0 132.045395 208.0 133.049194 18.0 212.002304 637.0 213.005493 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321675 PEPMASS=434.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 93.1028 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098373_n:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321675 SCANS=136 54.942101 178.0 59.012299 999.0 69.056 211.0 71.012199 623.0 80.254898 229.0 82.706703 193.0 85.028198 420.0 87.1446 210.0 89.023003 685.0 92.088799 234.0 98.700798 248.0 101.022903 561.0 113.023003 332.0 119.033699 538.0 128.368607 236.0 132.089005 245.0 156.422501 232.0 179.054993 232.0 196.448502 269.0 388.20639 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321676 PEPMASS=688.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine Monophosphate (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321676 SCANS=137 78.956398 17.0 78.957001 60.0 78.957703 151.0 78.958397 250.0 78.959 292.0 78.959702 208.0 78.960403 113.0 78.960999 34.0 96.967003 21.0 96.967903 48.0 96.968803 77.0 96.969704 85.0 96.970596 58.0 96.971497 30.0 134.0466 10.0 150.979095 13.0 150.980896 11.0 210.994507 14.0 210.997406 28.0 211.000305 41.0 211.003204 38.0 211.006104 24.0 211.009003 10.0 346.016907 18.0 346.02301 25.0 346.029114 35.0 346.035187 105.0 346.04129 348.0 346.047394 674.0 346.053497 999.0 346.059601 928.0 346.065704 579.0 346.071808 256.0 346.077911 69.0 346.084015 21.0 346.090088 19.0 347.045013 25.0 347.051086 45.0 347.05719 64.0 347.063385 56.0 347.069489 34.0 347.075592 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321677 PEPMASS=625.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Warfarin (delta mass: 318.1714 Da; putative annotation: N/A; putative formula: C14H27N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321677 SCANS=138 57.034 91.0 59.013302 49.0 73.584999 10.0 82.170601 11.0 85.029297 66.0 91.907097 16.0 114.4123 10.0 117.034599 22.0 117.658699 10.0 128.992905 34.0 161.024597 986.0 213.371399 10.0 223.076797 22.0 250.063599 384.0 278.135315 143.0 303.398102 11.0 307.0979 999.0 397.173004 222.0 419.153687 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321678 PEPMASS=350.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:12:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321678 SCANS=139 50.172901 16.0 133.014496 65.0 150.041504 999.0 282.084808 477.0 306.071808 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321679 PEPMASS=243.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0171_2:scan:4100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321679 SCANS=140 59.0126 17.0 71.012604 63.0 87.0075 44.0 113.0233 12.0 115.002502 315.0 157.013199 87.0 175.024002 999.0 176.0271 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321680 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 157.9978 Da; putative annotation: N/A; putative formula: C5H6N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1C:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321680 SCANS=141 85.029297 44.0 87.008598 23.0 93.034401 16.0 113.035202 669.0 113.039497 20.0 113.041801 14.0 114.019402 53.0 127.039902 17.0 157.025299 773.0 157.032394 12.0 157.036407 12.0 173.045395 10.0 191.056 999.0 191.064697 11.0 191.071304 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321681 PEPMASS=377.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_64NEG:scan:5181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321681 SCANS=142 50.591301 13.0 52.104801 13.0 54.366901 12.0 55.692501 13.0 57.835602 16.0 79.957603 85.0 80.965302 21.0 81.118103 13.0 92.961098 13.0 93.035004 62.0 116.810303 14.0 149.061905 16.0 158.582596 16.0 170.240295 13.0 187.134506 36.0 188.138306 38.0 191.108505 411.0 195.169296 16.0 203.108002 22.0 279.140503 31.0 297.150787 259.0 314.823212 13.0 361.879303 12.0 377.108185 999.0 377.1633 38.0 377.184204 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321682 PEPMASS=294.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 119.9469 Da; putative annotation: N/A; putative formula: CN2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321682 SCANS=143 59.0135 18.0 71.013702 65.0 87.008598 22.0 92.063103 14.0 96.9599 43.0 113.024498 20.0 114.996101 20.0 115.003601 235.0 118.941803 12.0 168.374893 10.0 175.008408 13.0 175.012695 13.0 175.024597 999.0 227.103699 57.0 276.577911 11.0 293.237701 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321683 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 182.0586 Da; putative annotation: N/A; putative formula: C2H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321683 SCANS=144 72.993103 14.0 119.050301 81.0 121.029602 18.0 134.037399 12.0 135.045303 149.0 163.040298 297.0 181.050903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321684 PEPMASS=228.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321684 SCANS=145 60.8283 42.0 61.8932 41.0 66.983902 45.0 83.682899 48.0 84.044899 71.0 88.709702 48.0 98.0606 65.0 121.489502 47.0 126.564499 43.0 142.050705 453.0 148.043396 503.0 150.038803 78.0 173.456207 119.0 177.666 48.0 190.044998 61.0 190.054001 999.0 192.049393 102.0 192.058395 52.0 228.203796 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321685 PEPMASS=357.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321685 SCANS=146 78.959702 103.0 96.9692 808.0 109.0457 13.0 127.048897 22.0 138.981293 84.0 145.063705 111.0 168.992493 73.0 199.002594 111.0 223.000397 27.0 258.220093 33.0 259.024292 999.0 357.071503 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321686 PEPMASS=284.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 95.9885 Da; putative annotation: N/A; putative formula: C3HN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321686 SCANS=147 41.996601 60.0 59.010399 606.0 61.991199 30.0 79.955299 30.0 83.045799 60.0 98.017899 26.0 99.720001 26.0 101.061897 26.0 104.059303 26.0 106.0037 26.0 107.042297 26.0 108.0392 30.0 109.0084 26.0 109.968697 26.0 112.0327 30.0 114.051399 26.0 116.047302 336.0 121.019897 30.0 122.096802 26.0 130.0811 60.0 133.021194 30.0 142.065598 89.0 144.076096 198.0 149.057693 60.0 150.057999 89.0 156.049301 30.0 158.058899 30.0 159.042801 60.0 161.060806 89.0 162.046906 30.0 163.016205 30.0 181.013107 30.0 186.116104 30.0 188.069107 999.0 194.056107 30.0 199.001297 30.0 211.013306 30.0 222.164795 30.0 224.043594 26.0 227.1996 30.0 228.160202 26.0 236.034897 26.0 238.038498 30.0 240.109406 30.0 242.176193 30.0 255.189102 30.0 273.047607 30.0 273.196289 60.0 284.0242 30.0 284.253998 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321687 PEPMASS=451.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Deoxycholic acid (delta mass: 60.0734 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:9M.N8:scan:5230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321687 SCANS=148 327.269592 31.0 329.284698 21.0 329.288391 15.0 343.264496 14.0 345.277008 50.0 345.290314 13.0 347.297211 44.0 355.262085 15.0 355.2659 13.0 391.285309 999.0 392.285004 18.0 392.289001 18.0 392.293091 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321688 PEPMASS=537.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 342.115 Da; putative annotation: N/A; putative formula: C16H24O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_26:scan:5943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321688 SCANS=149 75.007599 75.0 87.0075 11.0 89.0233 13.0 99.0075 15.0 129.018097 55.0 159.028595 27.0 177.039398 38.0 195.006393 14.0 195.049896 999.0 195.1064 10.0 196.053696 28.0 317.147491 10.0 341.106506 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321689 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1019:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321689 SCANS=150 53.810902 22.0 55.018799 30.0 59.013599 523.0 63.116001 22.0 71.013702 495.0 72.992996 34.0 78.424004 25.0 79.7686 20.0 85.029404 27.0 87.572197 24.0 87.852402 22.0 89.0243 591.0 89.539597 20.0 101.024399 87.0 107.634903 23.0 113.024399 142.0 115.0037 156.0 119.035004 47.0 131.035095 40.0 133.014206 472.0 143.035004 56.0 149.045303 30.0 150.444901 22.0 161.045593 60.0 173.500793 77.0 179.056198 240.0 181.071793 615.0 202.078796 999.0 202.101303 98.0 202.106705 28.0 217.029999 257.0 217.048599 153.0 217.065994 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321690 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole (delta mass: 171.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S018:scan:7376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321690 SCANS=151 104.052002 78.0 113.024597 61.0 113.037598 82.0 131.040802 460.0 132.043793 999.0 157.076294 144.0 175.026093 203.0 219.081207 57.0 234.022003 59.0 262.016388 62.0 262.031311 124.0 290.069214 65.0 303.03479 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321691 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 162.0317 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:5745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321691 SCANS=152 59.0131 14.0 71.013199 11.0 75.008202 104.0 85.029099 23.0 87.0084 13.0 99.008499 30.0 111.008598 12.0 129.019302 104.0 135.045105 48.0 159.0298 76.0 177.040497 23.0 179.034897 75.0 195.050903 999.0 196.054199 85.0 357.082703 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321692 PEPMASS=531.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-O-Methylinosine; LC-tDDA; CE10 (delta mass: 250.0608 Da; putative annotation: N/A; putative formula: C9H15O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321692 SCANS=153 131.072906 23.0 135.030701 169.0 165.055893 10.0 176.0354 11.0 191.060303 22.0 200.096497 29.0 210.087601 15.0 237.119095 53.0 279.102386 14.0 281.058411 34.0 281.088501 999.0 531.284973 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321693 PEPMASS=1391.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 928.1918 Da; putative annotation: N/A; putative formula: C42H40O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321693 SCANS=154 151.002899 20.0 173.533203 81.0 173.553894 54.0 178.997803 17.0 255.029099 22.0 271.024689 42.0 300.026886 476.0 301.034088 287.0 302.037201 18.0 316.021393 10.0 463.087311 999.0 464.090515 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321694 PEPMASS=326.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 97.9761 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_30:scan:5825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321694 SCANS=155 77.802101 11.0 78.958 221.0 88.470703 12.0 96.959503 37.0 96.968498 999.0 96.974602 17.0 96.978897 14.0 101.022797 13.0 130.992401 12.0 134.752594 14.0 138.979095 123.0 164.070496 84.0 168.9897 22.0 189.946899 11.0 192.989502 23.0 211.0 41.0 229.011093 766.0 230.014496 32.0 242.985306 59.0 326.984589 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321695 PEPMASS=550.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 383.1153 Da; putative annotation: N/A; putative formula: C16H21N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:4887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321695 SCANS=156 69.007698 32.0 69.008301 63.0 69.008797 95.0 69.009399 89.0 69.009903 55.0 69.010498 23.0 93.033997 20.0 93.034798 20.0 96.017899 29.0 96.018799 65.0 96.019699 105.0 96.0205 115.0 96.0214 78.0 96.022301 41.0 97.003304 21.0 97.004204 27.0 97.005096 21.0 123.044998 17.0 124.011002 42.0 124.012398 132.0 124.013702 234.0 124.014999 315.0 124.016296 256.0 124.017601 152.0 124.018898 55.0 142.025299 25.0 142.026993 21.0 166.096405 20.0 166.098404 24.0 166.100403 17.0 167.007599 17.0 167.009598 25.0 167.011703 29.0 167.013702 83.0 167.015793 297.0 167.017807 628.0 167.019897 982.0 167.021896 999.0 167.024002 650.0 167.026001 318.0 167.028107 90.0 167.030106 29.0 167.032196 24.0 167.034195 17.0 260.134796 31.0 260.138794 44.0 260.142792 37.0 260.14679 22.0 338.114197 17.0 338.120087 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321696 PEPMASS=334.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 167.9389 Da; putative annotation: N/A; putative formula: CHN2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321696 SCANS=157 56.9944 22.0 56.994801 40.0 56.995201 57.0 56.995602 49.0 56.995998 29.0 59.983898 27.0 59.984402 45.0 59.984798 56.0 59.985199 42.0 59.985699 24.0 69.008102 46.0 69.008598 75.0 69.009201 85.0 69.009697 59.0 69.0103 31.0 96.0177 23.0 96.0186 65.0 96.019501 110.0 96.020401 140.0 96.021301 106.0 96.022202 61.0 97.002998 21.0 97.003899 31.0 97.004799 29.0 124.010902 36.0 124.012199 116.0 124.013496 222.0 124.014801 326.0 124.016098 298.0 124.017403 185.0 124.0187 80.0 124.019997 20.0 142.025299 21.0 167.011307 22.0 167.013306 62.0 167.015396 225.0 167.017395 539.0 167.019501 881.0 167.0215 999.0 167.023605 698.0 167.025604 374.0 167.027695 113.0 167.029694 33.0 167.031799 20.0 188.936096 26.0 188.938599 38.0 188.940994 34.0 188.943497 21.0 206.949799 23.0 206.952606 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321697 PEPMASS=807.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ascochlorin (delta mass: 404.1762 Da; putative annotation: N/A; putative formula: C15H29N6O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3295:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321697 SCANS=158 174.030502 27.0 209.001694 24.0 213.0625 14.0 264.056702 62.0 317.090698 14.0 401.173615 14.0 403.169495 999.0 404.169312 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321698 PEPMASS=738.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 356.169 Da; putative annotation: N/A; putative formula: C17H29N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321698 SCANS=159 71.013802 14.0 115.003601 125.0 134.046906 60.0 145.061707 21.0 206.068298 340.0 209.093201 16.0 250.057999 50.0 266.089691 31.0 355.162415 108.0 382.100586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321699 PEPMASS=925.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 462.0918 Da; putative annotation: N/A; putative formula: C13H18N8O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321699 SCANS=160 151.002808 27.0 178.997803 21.0 255.029297 12.0 271.024506 23.0 300.0271 714.0 301.034912 444.0 463.087402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321700 PEPMASS=359.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 168.0283 Da; putative annotation: N/A; putative formula: C5H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321700 SCANS=161 85.029404 52.0 87.008598 79.0 111.008698 542.0 129.019104 43.0 130.998306 11.0 167.021194 29.0 169.025803 13.0 173.009003 62.0 191.019699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321701 PEPMASS=1037.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 564.1768 Da; putative annotation: N/A; putative formula: C31H28N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDC_n_5_6_3:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321701 SCANS=162 64.158203 41.0 184.4487 54.0 242.440506 44.0 282.1138 77.0 285.099396 47.0 289.897797 48.0 364.660187 51.0 403.631104 51.0 445.169312 602.0 473.198486 999.0 517.419922 49.0 533.040283 49.0 575.277893 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321702 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 44.0415 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321702 SCANS=163 50.473701 76.0 55.4814 86.0 56.316002 84.0 56.947498 81.0 59.013199 578.0 59.063099 83.0 67.322304 86.0 67.730499 78.0 69.285599 75.0 71.013397 516.0 77.085098 95.0 86.113602 77.0 87.008301 84.0 87.461601 93.0 89.024101 999.0 91.913696 239.0 99.486 94.0 101.0242 160.0 113.024399 108.0 119.035103 109.0 126.446404 100.0 135.117905 291.0 148.119202 100.0 161.046005 163.0 162.914795 89.0 170.3983 95.0 174.328506 101.0 177.040405 134.0 179.056198 806.0 179.107605 905.0 221.731201 103.0 223.133804 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321703 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.1571 Da; putative annotation: N/A; putative formula: C21H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B6:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321703 SCANS=164 51.2029 59.0 56.353001 56.0 59.013199 745.0 62.642101 63.0 71.013397 618.0 73.542 60.0 75.359596 59.0 85.029099 125.0 89.0242 999.0 97.374496 64.0 100.693604 75.0 101.0243 207.0 101.068497 66.0 113.0243 148.0 124.340302 77.0 125.266296 64.0 141.358398 78.0 215.603394 66.0 220.074799 108.0 235.098694 143.0 243.470505 106.0 341.10321 170.0 356.090698 109.0 356.129089 103.0 371.112 221.0 371.152802 280.0 389.162415 167.0 401.160797 170.0 419.172699 75.0 551.213074 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321704 PEPMASS=345.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321704 SCANS=165 91.055298 11.0 129.103607 286.0 130.107101 18.0 147.045395 77.0 164.072006 81.0 233.166199 38.0 277.156097 999.0 278.159393 158.0 345.144714 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321705 PEPMASS=447.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321705 SCANS=166 107.048798 74.0 119.048798 57.0 146.960205 25.0 151.039001 30.0 153.054504 51.0 163.039001 593.0 174.9552 247.0 181.049805 139.0 185.081604 13.0 195.065506 602.0 215.106903 13.0 225.0914 12.0 227.107101 40.0 242.093903 23.0 242.944 49.0 243.102402 34.0 253.0858 55.0 256.075012 11.0 257.117493 19.0 269.0802 12.0 271.097687 25.0 273.113586 11.0 285.112305 17.0 303.123688 999.0 369.09549 23.0 379.140198 344.0 401.121796 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321706 PEPMASS=462.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 250.9655 Da; putative annotation: N/A; putative formula: C6H6NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321706 SCANS=167 52.608501 30.0 74.553299 32.0 79.955902 438.0 80.963699 397.0 81.952904 32.0 91.792397 39.0 132.044098 113.0 136.921494 57.0 196.405197 41.0 212.001602 999.0 226.975296 38.0 291.925812 39.0 331.592285 38.0 385.353088 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321707 PEPMASS=470.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 258.0684 Da; putative annotation: N/A; putative formula: C11H18N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321707 SCANS=168 68.995598 27.0 79.957397 999.0 80.965202 279.0 92.050697 41.0 126.905296 48.0 132.045593 134.0 212.002304 322.0 213.005905 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321708 PEPMASS=644.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Phe (delta mass: 381.1032 Da; putative annotation: N/A; putative formula: C23H16N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200506_neg_1:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321708 SCANS=169 91.053703 14.0 96.007599 20.0 115.086098 246.0 127.049797 38.0 128.033905 34.0 130.0858 22.0 147.043701 76.0 164.070496 59.0 167.045303 11.0 219.149994 36.0 243.171295 33.0 263.140015 999.0 300.195007 17.0 644.328125 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321709 PEPMASS=651.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 268.0767 Da; putative annotation: N/A; putative formula: C5H12N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:3353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321709 SCANS=170 52.922901 11.0 71.012299 22.0 74.989304 29.0 80.772598 10.0 86.989304 41.0 114.932198 15.0 134.045303 999.0 176.036804 28.0 188.037598 51.0 248.058594 43.0 267.07309 11.0 383.111603 552.0 384.11441 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321710 PEPMASS=805.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCRIS 2382 CollisionEnergy:102040 (delta mass: 403.0793 Da; putative annotation: N/A; putative formula: C23H18NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321710 SCANS=171 147.046295 12.0 166.989899 195.0 191.880707 12.0 211.018097 179.0 231.055496 20.0 239.006104 23.0 249.020905 18.0 254.023697 41.0 270.065796 12.0 314.062988 39.0 358.085785 501.0 359.086792 23.0 402.074585 999.0 403.080292 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321711 PEPMASS=257.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol CollisionEnergy:102040 (delta mass: 79.8901 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321711 SCANS=172 56.4515 13.0 61.316299 13.0 78.918297 616.0 79.956802 142.0 80.9161 51.0 80.964401 40.0 92.718697 14.0 115.175697 12.0 115.658096 11.0 118.7995 12.0 122.082397 11.0 134.059799 15.0 134.068207 15.0 149.059906 229.0 158.001404 13.0 162.054794 37.0 174.085297 12.0 177.979202 13.0 178.086395 999.0 195.174896 65.0 196.177994 77.0 239.163895 40.0 240.167297 71.0 256.310913 13.0 257.174286 72.0 257.239288 19.0 258.043091 566.0 258.178192 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321712 PEPMASS=359.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indarubicin (delta mass: 97.9837 Da; putative annotation: N/A; putative formula: C4H4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180727_MV_JS_Wildermuth_Diurnal3_20180627re_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_exudate-EOD-TxCtrl-3-459-1_IR02__017:scan:5979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321712 SCANS=173 58.0284 24.0 88.039101 23.0 96.958801 19.0 100.039001 11.0 132.029099 10.0 145.097107 18.0 155.081604 30.0 157.060898 17.0 171.076797 70.0 173.092102 38.0 199.071793 34.0 215.067001 119.0 217.082901 11.0 243.062302 51.0 261.073212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321713 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 84.0214 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321713 SCANS=174 72.007599 45.0 74.0233 84.0 116.049202 300.0 142.065002 96.0 159.091705 113.0 186.055099 21.0 203.081894 999.0 269.045502 12.0 287.056305 86.0 287.103088 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321714 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 415.1631 Da; putative annotation: N/A; putative formula: C22H25NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H6:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321714 SCANS=175 52.382999 95.0 59.0131 613.0 71.013298 831.0 83.546799 120.0 85.0289 113.0 89.024101 999.0 101.024399 279.0 103.578796 133.0 113.0242 147.0 119.034897 441.0 124.292 113.0 165.292801 124.0 179.056503 218.0 209.083099 185.0 330.383301 133.0 341.103699 343.0 356.127808 360.0 371.148987 933.0 383.695892 142.0 419.171814 239.0 551.211426 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321715 PEPMASS=563.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 226.0572 Da; putative annotation: N/A; putative formula: C6H2N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8346:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321715 SCANS=176 145.038193 150.0 235.083405 106.0 279.079803 64.0 291.072113 82.0 306.077087 140.0 306.104614 109.0 307.065186 126.0 322.088715 526.0 337.110199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321716 PEPMASS=743.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 402.1692 Da; putative annotation: N/A; putative formula: C23H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321716 SCANS=177 55.685001 185.0 59.012402 903.0 71.012199 395.0 77.645897 218.0 87.007202 221.0 89.023003 455.0 97.402496 211.0 101.023102 575.0 113.022903 323.0 119.0336 392.0 124.009903 213.0 153.054901 698.0 177.427505 248.0 191.156906 233.0 277.608307 271.0 370.210205 238.0 399.598602 234.0 419.172699 789.0 581.224915 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321717 PEPMASS=373.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_EGC:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321717 SCANS=178 57.033501 19.0 81.033302 16.0 83.012703 21.0 95.049103 15.0 97.028198 21.0 109.028503 65.0 111.044098 43.0 123.007599 37.0 123.044296 14.0 125.0233 999.0 135.044495 15.0 137.0112 13.0 137.023407 420.0 139.039093 230.0 151.039093 20.0 161.023605 43.0 164.010696 57.0 165.005096 12.0 165.018402 320.0 166.025894 15.0 167.034195 314.0 175.039505 19.0 177.0186 24.0 177.054901 52.0 178.025604 16.0 179.034103 360.0 181.050095 18.0 191.070694 33.0 192.999207 12.0 201.054993 22.0 203.034698 51.0 204.042099 41.0 207.014206 21.0 217.831406 32.0 218.057098 14.0 219.065704 260.0 221.045303 135.0 233.081894 15.0 235.009094 25.0 237.075394 13.0 243.027206 12.0 243.067505 28.0 259.057495 14.0 261.076599 121.0 263.056702 14.0 301.056488 17.0 305.066498 972.0 327.048096 144.0 345.046387 20.0 373.0401 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321718 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B8:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321718 SCANS=179 51.6521 27.0 59.013599 505.0 71.013901 387.0 78.959099 212.0 79.9571 34.0 85.029602 61.0 87.008797 37.0 87.056297 36.0 88.767303 29.0 89.024399 662.0 92.928001 963.0 94.917297 29.0 94.924698 49.0 101.024498 160.0 108.020103 37.0 111.008698 141.0 113.024597 77.0 115.003197 50.0 119.035004 65.0 124.007599 182.0 125.010696 36.0 126.003197 46.0 135.031403 169.0 140.211395 33.0 143.034805 34.0 151.026306 299.0 152.995605 36.0 174.996994 476.0 191.019897 57.0 221.092697 32.0 235.988205 33.0 250.923492 181.0 250.994598 69.0 251.077393 999.0 251.102402 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321719 PEPMASS=263.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harman (delta mass: 81.9637 Da; putative annotation: N/A; putative formula: C2H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321719 SCANS=180 89.025597 12.0 126.970703 16.0 131.070297 78.0 140.054993 40.0 140.982697 33.0 143.0065 10.0 156.9823 15.0 165.042007 82.0 166.052994 11.0 167.050293 15.0 172.9776 15.0 180.066498 86.0 180.492798 24.0 181.076904 999.0 183.0858 55.0 187.005203 16.0 201.054199 37.0 225.043396 13.0 225.065399 148.0 227.0737 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321720 PEPMASS=396.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 67.989 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321720 SCANS=181 61.574902 18.0 61.5765 14.0 68.914703 11.0 78.959 18.0 82.011597 18.0 82.130302 10.0 116.771301 13.0 123.972504 16.0 134.047806 209.0 134.322403 10.0 179.418701 11.0 185.688095 13.0 328.015503 19.0 328.0466 999.0 396.035004 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321721 PEPMASS=332.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 43.0055 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H11:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321721 SCANS=182 55.1427 24.0 69.311996 25.0 101.069901 27.0 109.029297 222.0 112.653503 26.0 123.045403 106.0 125.0242 191.0 137.024704 103.0 149.024307 38.0 151.040207 76.0 161.061096 48.0 162.238297 26.0 165.019501 68.0 167.035095 34.0 174.171494 25.0 179.035599 105.0 187.039703 36.0 190.861298 26.0 203.071701 183.0 205.0513 136.0 221.083298 42.0 227.071701 40.0 245.081802 365.0 289.072113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321722 PEPMASS=381.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU042752 Thalidomide (delta mass: 124.0323 Da; putative annotation: N/A; putative formula: C10H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321722 SCANS=183 94.029701 95.0 107.037498 13.0 108.045403 56.0 118.029701 27.0 134.024597 78.0 136.040298 181.0 162.019501 17.0 183.056107 12.0 185.071899 39.0 211.051193 430.0 227.046204 18.0 228.054001 207.0 229.061707 605.0 239.046295 80.0 257.056702 999.0 267.065613 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321723 PEPMASS=378.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ371151 Imazaquin|2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_504:scan:6837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321723 SCANS=184 92.205902 10.0 131.440994 11.0 173.999603 11.0 223.075104 51.0 266.129913 999.0 306.122711 25.0 310.119904 240.0 332.102295 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321724 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321724 SCANS=185 51.1455 71.0 54.466801 60.0 59.012199 999.0 63.315201 58.0 71.012199 463.0 73.027802 324.0 80.732903 69.0 83.0121 141.0 83.495003 65.0 85.027496 93.0 87.007004 340.0 89.022797 135.0 89.593399 73.0 98.135696 78.0 101.022499 156.0 110.649597 97.0 113.022903 148.0 118.470398 71.0 124.950996 68.0 128.473801 66.0 160.090805 80.0 204.551102 71.0 259.572815 80.0 296.204315 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321725 PEPMASS=429.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 217.035 Da; putative annotation: N/A; putative formula: C15H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321725 SCANS=186 66.034302 19.0 79.955902 507.0 80.238503 21.0 80.963699 424.0 112.737297 20.0 116.513603 22.0 124.7285 23.0 132.044403 104.0 142.5634 22.0 145.561203 28.0 212.001694 999.0 342.590698 23.0 404.043701 23.0 429.036987 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321726 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A1_blank_blank_170406035709_170527123246:scan:65 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321726 SCANS=187 57.033501 22.0 59.013 735.0 71.013298 755.0 71.0494 49.0 72.9925 38.0 73.028603 38.0 78.917999 15.0 81.033798 17.0 83.0495 51.0 85.0289 63.0 87.0084 39.0 89.024498 999.0 95.013496 14.0 97.029503 35.0 99.008499 48.0 99.044899 14.0 101.024696 187.0 101.061096 23.0 109.065201 42.0 113.024902 248.0 115.0401 67.0 115.076401 17.0 119.035004 48.0 125.097298 21.0 125.873299 14.0 127.075401 37.0 127.113503 23.0 131.035294 58.0 135.082001 15.0 143.035294 51.0 143.118103 15.0 149.044998 17.0 153.055893 22.0 153.091904 66.0 153.128006 262.0 161.044907 83.0 171.101807 69.0 171.137695 43.0 179.055893 338.0 194.988205 18.0 197.118195 199.0 199.989502 17.0 214.144501 21.0 214.994095 16.0 215.009094 156.0 215.033005 209.0 215.054001 65.0 215.093201 189.0 215.128601 564.0 215.146606 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321727 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-1-E140_IR002_048:scan:4553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321727 SCANS=188 54.126499 11.0 59.012199 233.0 62.179001 10.0 71.012299 216.0 84.007401 999.0 85.028 19.0 87.007103 11.0 89.022697 186.0 95.012199 16.0 101.022797 115.0 113.022499 83.0 119.0336 46.0 131.033493 13.0 143.035004 13.0 166.051895 17.0 179.055405 24.0 245.079803 12.0 341.108795 199.0 359.082886 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321728 PEPMASS=433.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 90.0302 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321728 SCANS=189 88.987198 49.0 89.024597 101.0 101.024002 24.0 113.024498 18.0 119.035301 68.0 149.043793 13.0 161.0448 18.0 163.059204 11.0 179.055695 154.0 342.057892 19.0 343.125793 999.0 344.127594 19.0 433.156708 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321729 PEPMASS=291.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321729 SCANS=190 61.9879 48.0 73.804604 31.0 84.044998 98.0 98.0606 61.0 104.349602 29.0 112.040001 51.0 112.869003 33.0 129.056503 35.0 142.050598 288.0 148.043503 336.0 173.456604 96.0 173.465607 67.0 174.518494 33.0 190.054092 999.0 227.300507 38.0 242.244797 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321730 PEPMASS=388.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 197.0305 Da; putative annotation: N/A; putative formula: C12H7NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321730 SCANS=191 78.711899 11.0 85.029503 34.0 85.920799 12.0 87.008499 71.0 111.008698 403.0 129.019196 23.0 139.595001 10.0 173.009094 38.0 174.040497 30.0 191.019699 999.0 212.968796 13.0 213.002808 21.0 225.2612 11.0 284.027893 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321731 PEPMASS=1480.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100660 Robinin|Kaem-3-Rob-7-Rha|Kaem-3-Gal-Rha-7-Rha|kaempferol-3-O-robinoside-7-O-rhamnoside|Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose|3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)o (delta mass: 741.21 Da; putative annotation: N/A; putative formula: C50H27N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3236:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321731 SCANS=192 170.9375 11.0 178.998901 15.0 255.027893 52.0 256.039612 24.0 283.026611 435.0 284.033386 565.0 285.040985 369.0 286.042206 43.0 287.040192 12.0 327.053497 33.0 430.089905 183.0 431.098602 78.0 432.094208 21.0 433.086609 14.0 590.2547 10.0 593.151611 999.0 594.153809 244.0 595.160278 33.0 596.170471 16.0 739.211121 840.0 740.217773 252.0 741.217712 73.0 742.196289 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321732 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E11_NEG:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321732 SCANS=193 57.033501 12.0 58.0047 28.0 58.998901 10.0 59.012501 999.0 59.0149 16.0 71.012497 557.0 71.224098 13.0 72.991699 35.0 85.028099 45.0 87.0075 311.0 89.023102 380.0 89.028801 11.0 101.022797 42.0 113.022797 43.0 131.033295 35.0 149.044205 42.0 237.061096 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321733 PEPMASS=258.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_A3_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321733 SCANS=194 84.043999 28.0 98.0597 41.0 102.947403 11.0 112.039001 23.0 142.049805 311.0 146.937393 16.0 148.042603 347.0 190.053604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321734 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321734 SCANS=195 59.014702 999.0 71.013702 30.0 73.029602 27.0 85.029602 31.0 89.024498 40.0 101.024399 10.0 103.040001 45.0 163.061493 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321735 PEPMASS=357.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 98.0461 Da; putative annotation: N/A; putative formula: H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321735 SCANS=196 78.9589 126.0 96.668701 42.0 96.965202 991.0 99.345001 14.0 109.037804 20.0 127.0513 16.0 138.977707 72.0 145.061005 114.0 168.988205 61.0 199.003601 74.0 222.996002 11.0 241.077499 11.0 259.021698 999.0 259.091309 17.0 264.173798 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321736 PEPMASS=402.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 119.9594 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:54_b3t4_double_KO_4uL:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321736 SCANS=197 54.2243 12.0 66.426201 12.0 67.465897 13.0 75.766602 13.0 75.905296 15.0 78.958 31.0 96.959198 25.0 96.968498 35.0 99.253899 14.0 108.019699 13.0 112.052498 17.0 133.014603 67.0 150.041397 999.0 186.014694 15.0 188.061401 12.0 223.9664 16.0 232.429993 16.0 282.084595 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321737 PEPMASS=492.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 164.0331 Da; putative annotation: N/A; putative formula: C6H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321737 SCANS=198 78.958801 65.0 81.045502 27.0 125.035202 13.0 134.046906 471.0 163.024704 14.0 173.459 11.0 192.990295 10.0 328.0448 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321738 PEPMASS=470.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 212.0761 Da; putative annotation: N/A; putative formula: C4H12N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_A1-A12_NEG:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321738 SCANS=199 78.958603 201.0 96.964203 35.0 96.965797 48.0 96.969101 999.0 138.979401 62.0 160.954498 12.0 160.961304 99.0 173.522598 100.0 189.088593 36.0 198.990799 14.0 199.000504 156.0 211.069 97.0 240.026794 162.0 258.037415 208.0 273.02771 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321739 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Leu (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321739 SCANS=200 82.064796 14.0 129.102493 30.0 130.086502 281.0 182.154999 24.0 199.181 232.0 243.171204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321740 PEPMASS=240.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E2_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321740 SCANS=201 57.393902 13.0 64.079498 11.0 66.811897 10.0 84.989098 15.0 86.177696 10.0 86.483101 11.0 92.006897 13.0 103.9188 15.0 104.952599 18.0 109.064903 12.0 109.091698 11.0 128.049301 459.0 129.052597 20.0 144.044296 44.0 150.914307 37.0 153.151993 11.0 164.645599 13.0 168.924896 16.0 171.853699 13.0 172.006393 50.0 172.039505 999.0 173.042892 39.0 181.896805 45.0 183.912292 60.0 205.563599 12.0 240.027405 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321741 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 178.0991 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321741 SCANS=202 56.571098 52.0 59.012501 965.0 64.288803 51.0 69.033096 66.0 69.384102 373.0 71.012497 706.0 72.991798 80.0 73.028099 102.0 83.012398 55.0 85.028198 146.0 87.007797 65.0 89.023003 532.0 95.012802 102.0 96.7798 123.0 97.028297 65.0 101.023102 355.0 113.022903 284.0 119.033501 299.0 125.023102 288.0 131.033005 74.0 143.033005 88.0 149.095703 723.0 161.043396 72.0 177.659805 49.0 179.054596 188.0 221.065796 304.0 263.076385 128.0 299.989899 85.0 323.098114 999.0 385.112793 91.0 473.199188 73.0 519.185486 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321742 PEPMASS=833.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicin (delta mass: 386.1947 Da; putative annotation: N/A; putative formula: C22H31N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_55_Col_FR_6h_5ul_ddms2:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321742 SCANS=203 59.0126 23.0 62.850101 11.0 70.532303 12.0 71.012604 13.0 74.989799 254.0 76.871498 12.0 78.171799 11.0 79.9562 162.0 85.316399 12.0 89.5121 12.0 92.174202 12.0 92.542801 12.0 95.950996 639.0 96.9589 999.0 98.564003 18.0 102.6772 12.0 113.184097 11.0 137.9879 12.0 141.889297 12.0 161.570099 11.0 205.042694 20.0 250.947205 12.0 259.012085 29.0 265.050812 15.0 297.66571 13.0 366.241089 12.0 378.773102 12.0 447.052185 244.0 508.100006 13.0 529.504089 12.0 576.060608 14.0 701.94043 15.0 753.873901 14.0 815.115784 13.0 822.235229 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321743 PEPMASS=529.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 284.0564 Da; putative annotation: N/A; putative formula: C9H16O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0169_1:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321743 SCANS=204 58.028599 12.0 70.028702 35.0 72.044197 10.0 74.023499 130.0 98.023598 21.0 116.034103 64.0 116.0494 26.0 201.102707 26.0 203.082108 285.0 204.086197 17.0 245.093002 999.0 246.096405 78.0 283.049286 46.0 529.150085 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321744 PEPMASS=719.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 378.0926 Da; putative annotation: N/A; putative formula: C22H18O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321744 SCANS=205 59.012402 11.0 71.012299 18.0 89.023003 40.0 101.022797 13.0 113.023102 17.0 119.0336 33.0 143.033203 13.0 161.044098 19.0 179.054993 133.0 197.021606 18.0 215.031998 162.0 341.108398 999.0 377.085297 589.0 377.126007 10.0 412.824097 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321745 PEPMASS=441.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 273.1057 Da; putative annotation: N/A; putative formula: C6H7N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321745 SCANS=206 59.013699 22.0 75.015099 34.0 82.0298 26.0 87.008797 18.0 108.044601 20.0 110.061401 10.0 113.026497 31.0 113.036903 10.0 122.062302 150.0 123.030899 59.0 124.0383 165.0 133.066605 11.0 142.085297 35.0 150.057007 507.0 154.130997 36.0 156.103394 187.0 164.111801 37.0 166.051102 150.0 167.083603 38.0 168.067902 999.0 170.120499 13.0 171.158493 133.0 180.063293 104.0 183.148895 13.0 200.092499 14.0 200.1073 27.0 214.025101 71.0 214.149307 57.0 224.100204 14.0 227.145706 87.0 228.104599 88.0 228.144196 117.0 244.120605 45.0 258.118805 62.0 271.1297 32.0 272.092285 271.0 272.117004 24.0 272.133698 176.0 272.173706 112.0 381.037292 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321746 PEPMASS=443.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 275.1117 Da; putative annotation: N/A; putative formula: C10H17N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321746 SCANS=207 59.014198 32.0 91.056 261.0 99.008499 42.0 122.058998 62.0 123.033501 47.0 135.044296 269.0 138.055099 99.0 142.087204 17.0 150.055405 542.0 152.075607 52.0 156.097397 53.0 164.070496 18.0 166.051102 181.0 168.067001 999.0 168.104401 18.0 170.051895 92.0 173.081406 18.0 182.119293 19.0 189.020599 58.0 195.118301 128.0 200.091003 89.0 207.122101 152.0 209.085297 183.0 215.106903 41.0 216.099899 41.0 259.188812 23.0 283.131805 71.0 355.050415 26.0 443.188599 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321747 PEPMASS=683.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 394.1844 Da; putative annotation: N/A; putative formula: C20H31N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321747 SCANS=208 83.942497 11.0 86.772301 14.0 97.028503 15.0 109.028702 62.0 122.732903 13.0 123.044197 38.0 125.023598 85.0 137.024002 23.0 146.175293 13.0 148.745102 44.0 148.756104 32.0 148.765701 27.0 149.0242 18.0 151.039398 51.0 161.059601 20.0 165.018799 29.0 173.545898 65.0 179.033905 46.0 187.040298 13.0 188.047394 14.0 203.070908 83.0 205.050003 64.0 221.080093 20.0 245.081207 166.0 289.071198 999.0 290.074402 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321748 PEPMASS=955.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 492.2001 Da; putative annotation: N/A; putative formula: C28H33N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321748 SCANS=209 151.003204 20.0 173.539505 60.0 178.997803 20.0 255.029205 32.0 271.023987 74.0 300.026794 643.0 301.034088 375.0 302.037415 18.0 312.099396 22.0 327.122986 50.0 463.086792 999.0 464.090393 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321749 PEPMASS=476.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 264.1112 Da; putative annotation: N/A; putative formula: C13H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_09_T10_NEG:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321749 SCANS=210 79.954498 35.0 79.9552 148.0 79.955803 456.0 79.956497 779.0 79.957199 999.0 79.957901 766.0 79.958603 446.0 79.959198 150.0 79.9599 47.0 79.960602 19.0 79.961304 12.0 80.9627 27.0 80.963402 104.0 80.964104 208.0 80.964798 316.0 80.9655 302.0 80.966103 191.0 80.966797 88.0 80.967499 25.0 92.049599 11.0 92.0504 14.0 92.051201 13.0 120.0448 12.0 120.045998 12.0 131.034302 15.0 131.035797 30.0 131.037201 46.0 131.038605 42.0 131.039993 26.0 131.041397 11.0 132.039993 13.0 132.041504 54.0 132.042892 142.0 132.044296 236.0 132.045807 278.0 132.047195 199.0 132.048599 109.0 132.050095 35.0 132.051498 11.0 211.989105 11.0 211.992096 45.0 211.994995 178.0 211.997894 381.0 212.000793 600.0 212.003799 617.0 212.006699 404.0 212.009598 202.0 212.012604 61.0 212.015503 20.0 212.018402 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321750 PEPMASS=691.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 383.1436 Da; putative annotation: N/A; putative formula: C15H29NO6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321750 SCANS=211 87.008698 999.0 98.061096 21.0 100.040497 15.0 101.0242 24.0 119.034897 89.0 170.031097 11.0 170.045807 257.0 220.082001 26.0 290.088409 33.0 308.098907 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321751 PEPMASS=743.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 534.1017 Da; putative annotation: N/A; putative formula: C17H22N6O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321751 SCANS=212 85.028503 169.0 129.018204 20.0 133.013306 10.0 147.0289 25.0 179.0345 10.0 191.019104 208.0 209.029602 999.0 371.062195 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321752 PEPMASS=655.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 333.1075 Da; putative annotation: N/A; putative formula: C15H27NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Sept_m2:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321752 SCANS=213 57.332699 20.0 58.703098 18.0 59.902699 23.0 71.850197 25.0 78.954803 999.0 79.953102 37.0 83.199501 19.0 96.959198 104.0 96.968803 398.0 121.622704 18.0 124.006798 182.0 128.034393 33.0 135.030502 25.0 138.979294 37.0 139.782501 19.0 166.289001 24.0 205.772293 21.0 211.001801 22.0 273.038696 29.0 278.185211 20.0 306.076294 78.0 322.044586 575.0 323.046387 32.0 375.800415 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321753 PEPMASS=387.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 196.0349 Da; putative annotation: N/A; putative formula: C13H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321753 SCANS=214 71.0131 142.0 85.028702 54.0 87.008102 32.0 89.023598 250.0 93.033699 14.0 95.012802 17.0 101.023598 121.0 111.008003 24.0 113.023499 110.0 119.033897 87.0 127.039299 13.0 131.033997 18.0 143.0345 24.0 161.044601 33.0 173.044601 19.0 173.529602 19.0 173.547897 62.0 175.022202 12.0 179.054993 101.0 191.018997 30.0 191.054993 999.0 191.072906 13.0 192.058701 37.0 313.053589 12.0 341.107605 527.0 342.110199 31.0 387.089203 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321754 PEPMASS=608.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Phe (delta mass: 345.2266 Da; putative annotation: N/A; putative formula: C16H31N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200506_neg_2:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321754 SCANS=215 91.053802 12.0 115.086304 267.0 127.049896 19.0 128.033997 18.0 130.086197 30.0 144.076202 14.0 147.0439 93.0 164.070404 53.0 199.180695 20.0 219.149399 36.0 243.171005 194.0 244.174698 17.0 257.093201 11.0 263.139893 999.0 264.143799 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321755 PEPMASS=405.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100736 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate|ZMP|AICAR|AICAR monophosphate|Z-nucleotide|AICAriboside 5'-monophosphate|N1-(beta-D-5'-Phosphoribofuranosyl)-5-aminoimidazole-4-c (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_A9_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321755 SCANS=216 51.883801 22.0 55.788601 25.0 60.689899 25.0 65.2024 27.0 78.957802 999.0 80.690697 26.0 87.522202 27.0 96.304802 30.0 96.968498 488.0 114.5746 29.0 125.045898 307.0 128.268799 29.0 138.979401 59.0 150.979706 69.0 165.905197 33.0 192.990204 66.0 211.001205 211.0 231.889694 33.0 265.698395 31.0 320.253204 32.0 337.056793 622.0 354.7883 31.0 359.03891 125.0 387.03421 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321756 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 97.9767 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321756 SCANS=217 75.008301 100.0 78.958603 65.0 80.916397 17.0 87.0084 24.0 96.9599 95.0 99.008698 13.0 105.019096 12.0 110.985298 158.0 129.019394 59.0 147.029999 36.0 165.040497 999.0 166.0439 70.0 167.0448 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321757 PEPMASS=241.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RZM_GW-11047-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run534:scan:4494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321757 SCANS=218 56.110901 27.0 57.306301 25.0 59.013 70.0 66.940903 33.0 69.620399 34.0 71.013298 48.0 89.0242 85.0 91.1465 31.0 99.439796 34.0 101.0243 86.0 101.611099 34.0 110.708199 37.0 115.700699 34.0 140.744293 34.0 142.959396 40.0 163.061996 56.0 168.914307 34.0 181.071793 999.0 198.918106 30.0 223.783005 36.0 241.218201 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321758 PEPMASS=400.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 59.6211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:2950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321758 SCANS=219 59.012402 71.0 66.197304 12.0 71.012299 48.0 87.0075 11.0 89.022797 152.0 101.023003 44.0 113.023201 41.0 119.033501 82.0 131.0336 16.0 143.033997 42.0 149.044403 13.0 161.0448 66.0 179.055603 278.0 341.108093 999.0 400.30719 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321759 PEPMASS=376.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.0449 Da; putative annotation: N/A; putative formula: C8H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_41_05:scan:10683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321759 SCANS=220 50.536098 102.0 53.2966 103.0 54.5923 108.0 55.313499 84.0 56.218102 91.0 59.0121 711.0 61.0891 94.0 61.9034 91.0 62.039501 90.0 67.873703 100.0 67.929703 96.0 67.981903 572.0 71.012199 622.0 79.992599 92.0 85.573303 83.0 89.022797 999.0 91.250198 114.0 92.705803 100.0 97.028099 150.0 98.039703 96.0 100.039001 100.0 101.023102 200.0 102.753601 94.0 112.519302 89.0 113.023102 183.0 115.038803 163.0 119.034203 91.0 128.428101 80.0 129.265198 88.0 142.049896 516.0 152.931595 101.0 160.060699 639.0 169.512497 90.0 179.055801 212.0 218.089996 103.0 275.790588 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321760 PEPMASS=385.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 204.0401 Da; putative annotation: N/A; putative formula: C15H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321760 SCANS=221 72.993401 34.0 119.051003 95.0 134.037796 11.0 135.045593 170.0 163.039001 362.0 181.048706 999.0 203.031204 60.0 385.090698 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321761 PEPMASS=448.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 190.0943 Da; putative annotation: N/A; putative formula: C9H19PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_A1-A12_NEG:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321761 SCANS=222 78.958603 195.0 96.963898 16.0 96.965797 52.0 96.969002 999.0 138.980392 53.0 173.521805 50.0 199.000702 148.0 240.0271 152.0 258.037598 211.0 274.902802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321762 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 240.0841 Da; putative annotation: N/A; putative formula: C8H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321762 SCANS=223 85.029198 92.0 87.008499 21.0 93.0345 34.0 111.045097 14.0 127.039902 24.0 173.044907 16.0 191.056198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321763 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321763 SCANS=224 72.9935 65.0 116.0494 367.0 128.047195 557.0 130.066193 432.0 158.063705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321764 PEPMASS=283.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 123.9475 Da; putative annotation: N/A; putative formula: C2H4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321764 SCANS=225 116.050301 88.0 131.037292 15.0 132.045105 25.0 159.032501 50.0 159.553802 13.0 160.039398 999.0 204.029404 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321765 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run853:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321765 SCANS=226 59.013699 53.0 71.013702 52.0 73.029404 12.0 85.029404 13.0 89.024399 60.0 101.024399 73.0 113.024498 10.0 119.035004 15.0 163.061203 27.0 181.071503 999.0 181.080399 15.0 181.086105 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321766 PEPMASS=369.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Robinetin CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool6_20230523065023:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321766 SCANS=227 83.012802 21.0 102.2547 16.0 107.013 38.0 121.028397 44.0 140.215195 17.0 140.672806 18.0 147.579803 17.0 151.002899 313.0 178.997894 169.0 194.291901 18.0 224.986893 33.0 244.985901 18.0 297.245087 16.0 300.994812 24.0 301.0354 999.0 301.075104 39.0 323.0159 24.0 341.0159 39.0 350.358704 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321767 PEPMASS=403.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 213.0441 Da; putative annotation: N/A; putative formula: C13H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321767 SCANS=228 60.442699 10.0 84.044998 29.0 88.074203 11.0 98.060898 56.0 112.040001 29.0 142.050705 290.0 148.043396 345.0 173.458893 51.0 190.054001 999.0 209.743896 10.0 403.097412 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321768 PEPMASS=576.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 230.0166 Da; putative annotation: N/A; putative formula: C9H11O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321768 SCANS=229 78.9618 35.0 96.968399 24.0 211.0 32.0 229.003799 13.0 229.015396 73.0 306.071808 46.0 346.020599 49.0 346.054108 999.0 346.083405 17.0 478.085602 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321769 PEPMASS=683.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 342.1154 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A8_172:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321769 SCANS=230 56.813499 95.0 59.012901 710.0 71.013 350.0 73.028801 200.0 89.024002 344.0 97.029602 132.0 98.059402 111.0 101.023903 284.0 113.731796 136.0 119.034698 221.0 151.972702 129.0 161.044998 344.0 179.055298 291.0 313.541595 145.0 341.109802 999.0 503.001495 140.0 609.486572 178.0 630.497681 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321770 PEPMASS=653.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 338.0644 Da; putative annotation: N/A; putative formula: C8H14N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321770 SCANS=231 108.022301 40.0 109.0299 55.0 151.041199 11.0 152.012207 215.0 153.020004 157.0 165.020401 21.0 315.073608 999.0 337.047485 13.0 653.134827 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321771 PEPMASS=591.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 250.1235 Da; putative annotation: N/A; putative formula: C13H19N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321771 SCANS=232 54.758301 183.0 59.014 999.0 71.014801 481.0 89.025002 621.0 101.0252 381.0 112.6213 217.0 113.025398 257.0 119.0364 349.0 149.046005 226.0 161.136093 322.0 166.403595 169.0 187.113693 411.0 205.124298 623.0 229.124298 347.0 249.114594 732.0 327.053009 429.0 429.181488 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321772 PEPMASS=657.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 351.0479 Da; putative annotation: N/A; putative formula: C21H11N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_2:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321772 SCANS=233 58.028198 13.0 71.438202 12.0 71.687401 25.0 74.0233 71.0 78.957397 23.0 84.738098 14.0 86.023598 55.0 99.054604 28.0 128.034302 521.0 129.037903 22.0 143.044495 734.0 144.049393 13.0 145.059906 37.0 146.044403 78.0 153.065903 49.0 160.005707 333.0 166.098694 32.0 166.873001 13.0 167.044907 50.0 171.076904 12.0 177.032593 134.0 179.044907 231.0 181.061493 18.0 185.054901 45.0 197.056 78.0 205.744507 12.0 210.089203 298.0 211.092194 13.0 213.034195 18.0 228.098694 15.0 229.467407 15.0 231.0448 14.0 238.0802 25.0 242.077606 22.0 253.028107 27.0 254.077499 471.0 255.082993 20.0 272.087189 605.0 273.090515 34.0 275.728912 12.0 288.066589 151.0 294.070404 67.0 306.078308 999.0 307.079712 64.0 328.060394 568.0 329.060608 38.0 350.038605 20.0 424.808502 12.0 437.432007 14.0 552.465576 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321773 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 79.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S027:scan:3722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321773 SCANS=234 102.0504 80.0 113.024597 85.0 123.042999 177.0 150.057495 585.0 168.071396 413.0 236.057602 122.0 244.084793 185.0 246.093796 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321774 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321774 SCANS=235 68.995102 13.0 68.9953 11.0 79.955597 17.0 79.955902 66.0 79.956299 161.0 79.956596 265.0 79.956902 305.0 79.957298 216.0 79.957603 117.0 79.958 36.0 79.958298 10.0 80.963799 11.0 80.964104 26.0 80.964401 41.0 80.964798 45.0 80.965103 30.0 80.9655 15.0 104.0495 19.0 104.050003 32.0 104.050499 42.0 104.051003 32.0 104.051498 18.0 131.035599 20.0 131.036301 59.0 131.037003 100.0 131.037704 126.0 131.038406 94.0 131.039093 54.0 131.039795 17.0 132.042801 63.0 132.043503 223.0 132.044205 539.0 132.044907 879.0 132.045593 999.0 132.046402 698.0 132.047104 373.0 132.047806 112.0 132.048492 33.0 132.049194 19.0 132.050003 14.0 133.046494 10.0 133.047195 35.0 133.047897 67.0 133.048706 98.0 133.049393 88.0 133.050095 54.0 133.050797 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321775 PEPMASS=341.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_EGC:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321775 SCANS=236 57.033401 16.0 76.2649 11.0 81.033501 11.0 83.012604 11.0 95.048897 13.0 97.028397 19.0 109.028198 47.0 111.044098 46.0 123.007896 28.0 123.0439 12.0 125.0233 974.0 137.0233 262.0 139.039001 226.0 151.0392 24.0 159.044296 11.0 161.0233 25.0 164.010696 48.0 165.018402 304.0 166.025696 12.0 167.033997 293.0 173.059799 11.0 175.039001 14.0 175.075302 14.0 177.018204 19.0 177.054993 55.0 178.026505 12.0 179.034103 333.0 189.055099 12.0 191.070602 32.0 201.054901 19.0 203.034393 46.0 204.042206 47.0 215.070099 13.0 217.7043 36.0 218.057098 16.0 219.041397 11.0 219.065796 237.0 221.044998 112.0 233.081696 13.0 237.076599 21.0 243.066193 27.0 247.023499 10.0 261.076508 107.0 263.056213 13.0 287.056 16.0 305.066406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321776 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321776 SCANS=237 51.5019 114.0 57.5625 108.0 59.012402 728.0 71.012497 601.0 71.326797 136.0 72.608803 124.0 85.028198 692.0 89.023102 999.0 96.246201 119.0 101.023201 265.0 113.023499 147.0 119.0336 283.0 134.094406 117.0 139.215103 125.0 140.060898 157.0 183.434402 155.0 204.494797 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321777 PEPMASS=196.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 45.833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_2:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321777 SCANS=238 59.013699 39.0 71.013802 65.0 73.029297 12.0 78.959 106.0 89.024399 95.0 96.969498 26.0 98.973801 23.0 101.0243 79.0 113.024498 11.0 119.034897 18.0 131.035004 15.0 133.050598 17.0 151.061203 999.0 152.893799 10.0 152.894806 11.0 152.904495 396.0 196.894608 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321778 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 314.1212 Da; putative annotation: N/A; putative formula: C11H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321778 SCANS=239 71.013298 12.0 85.029099 91.0 87.008499 18.0 93.0345 36.0 111.044998 10.0 127.040001 28.0 173.045593 11.0 191.056107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321779 PEPMASS=602.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 411.0279 Da; putative annotation: N/A; putative formula: C18H13N5OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321779 SCANS=240 67.077797 27.0 67.0783 24.0 85.028297 25.0 85.028999 38.0 85.0298 36.0 87.007401 45.0 87.008202 70.0 87.008904 69.0 87.009697 45.0 96.958 29.0 96.9589 53.0 96.959801 75.0 96.960701 65.0 96.961601 40.0 96.968803 27.0 96.969704 29.0 111.003998 24.0 111.005096 76.0 111.006203 241.0 111.007401 443.0 111.008499 628.0 111.009598 547.0 111.010696 332.0 111.011803 134.0 111.012901 34.0 129.018799 34.0 129.020203 35.0 173.005295 35.0 173.007507 57.0 173.009598 64.0 173.011795 43.0 191.009399 37.0 191.011902 137.0 191.014404 426.0 191.016907 747.0 191.019394 999.0 191.021896 805.0 191.024399 478.0 191.026901 173.0 191.029404 47.0 192.022507 26.0 263.945801 28.0 263.949799 36.0 263.953888 27.0 388.028198 38.0 388.035492 57.0 388.042694 53.0 388.049988 33.0 403.294189 25.0 403.301788 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321780 PEPMASS=359.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coumatetralyl (delta mass: 67.9033 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321780 SCANS=241 85.029297 115.0 93.034401 12.0 104.953697 54.0 106.042297 77.0 119.050102 28.0 135.044907 68.0 138.031998 38.0 141.070908 281.0 187.039902 47.0 208.574905 24.0 219.081299 45.0 245.097305 11.0 247.112701 251.0 263.107208 24.0 291.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321781 PEPMASS=225.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ137_neg_1:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321781 SCANS=242 59.012699 14.0 65.038696 82.0 67.017998 32.0 93.033798 70.0 96.959198 27.0 109.019798 21.0 109.028603 912.0 109.035599 16.0 109.0373 25.0 135.008194 84.0 137.023605 625.0 137.033493 12.0 137.059998 10.0 137.096298 34.0 153.091003 12.0 153.128403 15.0 163.111893 25.0 178.997192 13.0 181.013794 999.0 181.029099 19.0 181.085999 26.0 181.122696 58.0 207.102097 11.0 224.979507 14.0 225.003906 167.0 225.078598 81.0 225.112198 88.0 225.148804 60.0 225.277695 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321782 PEPMASS=524.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ingliforib (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_505:scan:7740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321782 SCANS=243 50.6814 27.0 50.684101 28.0 91.9095 15.0 193.017395 29.0 325.07489 46.0 456.133514 999.0 478.116791 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321783 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 89.0472 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321783 SCANS=244 50.498299 25.0 58.004299 29.0 59.0121 797.0 71.0121 661.0 71.668404 22.0 83.012398 27.0 85.027397 38.0 87.007004 44.0 88.002197 55.0 88.038597 302.0 89.022598 659.0 92.569199 23.0 95.012199 53.0 101.022598 440.0 113.022598 278.0 119.033302 129.0 143.033203 39.0 179.054993 57.0 201.467194 28.0 341.108093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321784 PEPMASS=395.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU022052 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321784 SCANS=245 50.2481 27.0 51.5858 25.0 60.065102 30.0 67.0243 28.0 78.687103 27.0 102.948898 82.0 112.736603 34.0 131.037994 46.0 132.045502 65.0 146.938599 166.0 149.048294 41.0 168.989502 44.0 176.059402 208.0 266.155609 83.0 291.149994 208.0 309.161194 999.0 309.197388 33.0 327.171509 271.0 347.550598 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321785 PEPMASS=421.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole (delta mass: 289.0949 Da; putative annotation: N/A; putative formula: C15H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321785 SCANS=246 66.532097 33.0 66.702202 27.0 67.424896 23.0 68.303398 23.0 71.013496 45.0 73.7565 27.0 91.911003 35.0 99.926102 33.0 104.050598 176.0 120.045502 30.0 131.037903 393.0 132.045593 999.0 132.055695 48.0 144.045395 44.0 148.040894 33.0 151.858307 24.0 228.901001 27.0 314.522186 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321786 PEPMASS=683.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 342.1169 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321786 SCANS=247 58.004601 12.0 59.012501 438.0 71.012398 252.0 72.991699 20.0 73.028099 11.0 83.012497 16.0 85.028099 46.0 87.007301 14.0 89.023003 146.0 95.012398 15.0 101.023003 109.0 113.022903 69.0 119.033501 64.0 131.033203 10.0 143.033401 16.0 161.043793 21.0 179.054901 107.0 341.108307 999.0 342.112305 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321787 PEPMASS=553.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 212.0686 Da; putative annotation: N/A; putative formula: C10H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321787 SCANS=248 51.697201 111.0 59.012501 999.0 69.839699 427.0 71.012398 741.0 72.0187 119.0 76.611298 116.0 85.028099 266.0 87.721497 104.0 89.023003 493.0 96.780602 173.0 97.028 148.0 101.023102 446.0 113.022697 238.0 119.0336 433.0 125.023003 420.0 135.874893 108.0 153.0177 539.0 168.040405 123.0 172.033096 127.0 179.055298 162.0 221.065704 293.0 275.197906 125.0 323.097198 671.0 504.077087 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321788 PEPMASS=214.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.9401 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0089_1:scan:4001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321788 SCANS=249 52.989498 21.0 53.7995 23.0 53.907299 21.0 59.011101 39.0 59.0126 576.0 62.581799 26.0 70.953499 22.0 71.012703 583.0 80.882698 22.0 87.007599 357.0 89.0233 999.0 99.0075 100.0 101.023102 178.0 108.044502 26.0 112.688004 25.0 113.0233 161.0 115.002602 190.0 116.717598 22.0 117.017799 27.0 119.033699 63.0 121.436302 29.0 122.451302 25.0 122.8936 21.0 128.496002 24.0 131.033798 72.0 132.011505 239.0 133.136505 24.0 142.997498 77.0 143.033707 83.0 143.117599 49.0 147.065506 56.0 148.042892 247.0 149.044601 29.0 153.4328 24.0 154.013504 31.0 157.752304 25.0 161.008301 233.0 161.044296 77.0 176.946503 26.0 179.055405 296.0 185.750198 23.0 214.071701 28.0 215.032196 199.0 215.066406 47.0 215.103394 47.0 215.139404 65.0 215.322006 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321789 PEPMASS=639.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 298.1567 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096840_n:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321789 SCANS=250 59.012299 999.0 61.772598 186.0 71.0121 523.0 77.454498 170.0 85.028099 313.0 86.876701 182.0 89.022797 777.0 89.119102 167.0 94.198196 176.0 101.023003 673.0 113.022903 735.0 119.033501 496.0 121.027901 285.0 145.007996 224.0 147.2005 190.0 159.005905 279.0 181.286102 198.0 187.4272 210.0 197.893097 164.0 209.078705 258.0 221.311005 204.0 282.262695 208.0 315.160889 564.0 477.213806 308.0 639.264587 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321790 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 144.042 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321790 SCANS=251 53.905102 28.0 53.9076 31.0 55.018299 28.0 57.033798 36.0 59.0103 23.0 59.013302 706.0 60.354801 13.0 71.013397 404.0 72.9925 16.0 73.029297 80.0 75.937698 13.0 83.013603 41.0 85.029198 176.0 87.0084 43.0 87.408401 15.0 89.0186 17.0 89.0242 506.0 92.197304 15.0 95.013702 46.0 97.029404 40.0 99.0084 59.0 101.019203 12.0 101.0243 438.0 101.030998 21.0 113.024498 329.0 119.035004 269.0 125.024498 66.0 127.450897 14.0 131.035004 52.0 143.034698 69.0 159.029907 16.0 161.045593 181.0 179.056198 174.0 179.613998 14.0 198.161499 20.0 221.066605 383.0 221.087204 29.0 245.065994 18.0 263.076294 20.0 305.088409 25.0 314.864014 17.0 323.098114 462.0 383.121094 82.0 467.14209 36.0 485.150787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321791 PEPMASS=288.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_E1_F2:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321791 SCANS=252 50.702702 49.0 52.242901 51.0 56.658501 60.0 61.505699 48.0 63.468498 50.0 74.691498 58.0 80.616798 58.0 83.401901 53.0 91.681099 47.0 103.4925 57.0 125.639099 56.0 138.622696 51.0 139.010696 49.0 144.044601 77.0 145.052505 89.0 146.060593 304.0 148.816696 54.0 159.055695 105.0 173.455704 127.0 173.464798 162.0 177.612595 65.0 190.050598 999.0 196.917206 58.0 203.0327 67.0 207.000305 62.0 216.059097 64.0 228.007004 304.0 243.279907 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321792 PEPMASS=707.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 354.096 Da; putative annotation: N/A; putative formula: C17H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321792 SCANS=253 68.106697 27.0 135.044006 52.0 137.023193 21.0 155.033905 29.0 173.044907 603.0 179.034302 420.0 191.038101 14.0 191.055496 232.0 353.088196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321793 PEPMASS=346.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 172.0181 Da; putative annotation: N/A; putative formula: C9H5N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321793 SCANS=254 59.012798 15.0 78.959297 40.0 88.041199 68.0 96.994797 19.0 112.039398 16.0 114.019203 89.0 115.002197 11.0 115.007103 21.0 130.051895 109.0 132.034607 13.0 156.033493 64.0 171.008102 168.0 174.0439 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321794 PEPMASS=934.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 633.5744 Da; putative annotation: N/A; putative formula: C41H71N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321794 SCANS=255 123.008797 10.0 145.029495 19.0 157.029602 12.0 163.0401 11.0 173.024399 26.0 185.024399 32.0 189.019302 13.0 199.003693 12.0 200.011398 12.0 201.019302 46.0 202.023102 13.0 203.035004 17.0 214.998596 16.0 217.014099 17.0 226.998596 23.0 228.005707 11.0 229.014206 89.0 230.018494 17.0 230.9935 37.0 231.029694 19.0 242.9935 16.0 245.009094 37.0 247.024704 17.0 257.009186 62.0 258.014313 16.0 258.988403 10.0 270.988403 33.0 273.003998 20.0 274.011108 13.0 275.019714 72.0 276.023102 14.0 283.996185 39.0 286.983307 68.0 287.987091 14.0 298.983704 27.0 299.991394 81.0 300.998688 999.0 302.002014 209.0 314.978394 93.0 315.984894 63.0 316.99231 25.0 631.057373 17.0 633.072876 94.0 634.076416 46.0 897.041382 15.0 898.044617 16.0 933.0625 22.0 934.067078 31.0 934.571899 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321795 PEPMASS=934.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 633.4057 Da; putative annotation: N/A; putative formula: C38H56N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321795 SCANS=256 145.029495 21.0 157.029495 12.0 163.0401 11.0 173.024399 29.0 185.024399 35.0 189.019302 14.0 191.035004 11.0 199.003693 12.0 200.011398 13.0 201.019302 50.0 202.0233 10.0 203.034897 18.0 214.998596 17.0 217.014099 18.0 226.998703 24.0 228.005905 12.0 229.014206 95.0 230.018707 13.0 230.9935 38.0 231.029694 18.0 242.9935 18.0 245.009003 40.0 247.024796 16.0 257.009186 66.0 258.015015 15.0 270.988495 30.0 273.004089 21.0 274.011292 13.0 275.019714 74.0 276.023285 10.0 283.996307 45.0 286.983398 70.0 298.983887 28.0 299.991608 78.0 300.998688 999.0 302.002106 152.0 314.978485 95.0 315.985199 59.0 316.992889 22.0 469.005096 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321796 PEPMASS=295.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0099 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:4256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321796 SCANS=257 50.359699 89.0 56.104599 97.0 59.012299 730.0 62.949001 99.0 68.068802 101.0 71.012199 794.0 75.609703 92.0 81.768997 123.0 89.022797 999.0 101.023102 126.0 103.060799 99.0 113.023102 127.0 133.013 511.0 179.054901 167.0 199.206497 496.0 242.390793 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321797 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321797 SCANS=258 57.0336 25.0 59.012798 733.0 69.0336 208.0 71.008499 29.0 71.012802 526.0 72.992104 72.0 73.028198 53.0 75.007698 383.0 85.028503 164.0 87.007896 117.0 87.0438 25.0 89.017097 21.0 89.023399 999.0 89.0299 20.0 91.930397 19.0 95.012703 56.0 97.028503 768.0 99.008003 135.0 101.016701 18.0 101.023399 156.0 111.007599 43.0 111.044403 18.0 113.015404 23.0 113.023399 229.0 115.039101 44.0 117.018097 28.0 119.033699 29.0 123.007698 47.0 128.034302 52.0 129.018295 201.0 129.037704 33.0 131.023697 24.0 131.033997 280.0 141.018402 334.0 141.030701 24.0 147.028305 27.0 147.956802 19.0 149.0448 151.0 159.029205 71.0 161.044907 90.0 177.039795 159.0 191.055496 76.0 249.061295 54.0 263.019592 36.0 264.981903 26.0 267.074097 18.0 273.062714 25.0 291.072601 139.0 309.041992 30.0 309.082611 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321798 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321798 SCANS=259 59.012901 505.0 59.508701 112.0 71.012901 667.0 72.991997 95.0 76.347198 95.0 85.028297 156.0 87.007896 254.0 89.023499 999.0 101.023804 202.0 101.035004 100.0 101.712601 123.0 113.023003 164.0 155.070206 123.0 163.060593 183.0 222.776306 115.0 248.972 111.0 249.098999 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321799 PEPMASS=531.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hyperin (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:8755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321799 SCANS=260 51.454498 13.0 51.4557 15.0 91.913399 13.0 125.024101 15.0 151.003296 83.0 169.014206 41.0 178.998306 56.0 255.029495 35.0 271.024811 65.0 300.027405 999.0 301.034698 684.0 302.038513 112.0 303.040894 14.0 323.017212 13.0 463.087799 486.0 464.0914 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321800 PEPMASS=270.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321800 SCANS=261 41.997398 19.0 44.995399 16.0 61.987202 19.0 62.962502 16.0 71.012901 16.0 79.712898 16.0 79.954002 38.0 80.958702 38.0 96.961502 16.0 108.016502 16.0 110.026802 16.0 110.982697 16.0 118.0243 19.0 122.022697 16.0 125.904602 16.0 126.177597 16.0 126.900101 16.0 130.029999 16.0 131.033493 94.0 132.042496 56.0 134.002197 16.0 138.998398 16.0 143.6091 16.0 144.038895 56.0 146.058105 287.0 153.019608 19.0 154.997299 16.0 158.017807 16.0 161.040695 19.0 162.021301 19.0 172.046295 19.0 175.025101 56.0 176.146103 16.0 176.295395 16.0 178.006897 16.0 188.027405 16.0 189.471603 16.0 190.0466 999.0 190.240402 16.0 190.787399 16.0 190.9505 16.0 191.772903 16.0 197.022095 16.0 197.673706 16.0 201.633194 16.0 206.1241 16.0 226.020905 19.0 231.815002 16.0 270.014801 19.0 270.127899 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321801 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRYPTAMINE (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person01_blood_youth_NEG:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321801 SCANS=262 58.2225 11.0 64.485497 12.0 64.485901 14.0 64.486298 11.0 109.9104 11.0 109.911301 26.0 109.912201 33.0 109.913002 27.0 109.913902 16.0 116.047798 29.0 116.048798 119.0 116.049698 246.0 116.050697 332.0 116.051598 312.0 116.052498 201.0 116.053497 78.0 128.254807 10.0 130.065704 11.0 130.066803 12.0 130.087006 15.0 130.088104 15.0 142.063202 50.0 142.064499 115.0 142.065796 168.0 142.067093 171.0 142.068298 122.0 142.069595 56.0 142.070908 11.0 159.085907 11.0 159.087402 37.0 159.088898 251.0 159.0905 616.0 159.091995 942.0 159.093506 999.0 159.095001 745.0 159.096497 368.0 159.098007 95.0 173.046005 13.0 173.047699 15.0 173.049393 13.0 173.054596 30.0 173.056305 43.0 173.057999 42.0 173.059692 27.0 194.852295 10.0 197.236404 22.0 197.238495 31.0 197.240601 31.0 197.242706 20.0 203.081696 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321802 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Leu (delta mass: 244.1783 Da; putative annotation: N/A; putative formula: C12H24N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321802 SCANS=263 82.066101 14.0 129.103302 13.0 130.087296 166.0 173.470596 12.0 182.154999 21.0 199.181595 150.0 202.078796 29.0 243.124695 13.0 243.171295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321803 PEPMASS=246.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 43.0516 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321803 SCANS=264 72.0075 55.0 74.023201 97.0 80.9636 10.0 109.015198 17.0 116.049103 316.0 128.106796 26.0 130.064804 11.0 130.086105 60.0 140.106293 11.0 142.064896 134.0 142.084793 13.0 159.0914 108.0 170.117493 89.0 186.055099 22.0 203.081696 999.0 210.0755 28.0 246.097504 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321804 PEPMASS=459.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B7:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321804 SCANS=265 50.925201 23.0 53.687302 25.0 58.553001 32.0 59.013199 33.0 71.920898 36.0 88.290901 31.0 93.034203 167.0 93.3255 31.0 99.008202 39.0 114.477898 32.0 156.477905 37.0 159.102493 68.0 191.107803 999.0 203.108597 84.0 225.114105 57.0 297.149811 990.0 398.574707 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321805 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:8405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321805 SCANS=266 57.033901 79.0 59.013199 83.0 61.1623 21.0 62.7929 27.0 64.321701 23.0 69.799599 29.0 71.013397 38.0 85.112999 24.0 89.0242 47.0 91.277901 24.0 91.913803 96.0 93.705803 30.0 99.045097 104.0 101.024498 46.0 101.060799 51.0 104.701698 27.0 108.585899 27.0 115.476898 28.0 119.614304 25.0 121.112 27.0 122.037399 211.0 123.045303 55.0 125.024399 69.0 154.564102 31.0 162.185303 27.0 162.686096 27.0 165.056396 28.0 191.056503 43.0 193.164307 26.0 204.2397 27.0 211.076294 52.0 263.020996 30.0 268.280701 27.0 269.082489 96.0 270.089111 136.0 270.732697 31.0 271.097412 79.0 272.102509 31.0 283.097412 48.0 284.104889 37.0 284.809296 28.0 302.07959 57.0 303.084015 28.0 314.759613 36.0 331.787109 29.0 342.984985 29.0 343.118591 999.0 344.122009 252.0 385.926208 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321806 PEPMASS=425.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 501-36-0 CollisionEnergy:102040 (delta mass: 198.0302 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:11697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321806 SCANS=267 143.049103 40.0 157.064697 11.0 159.080505 18.0 183.081406 15.0 185.060196 75.0 227.071106 999.0 228.0746 139.0 389.124603 72.0 390.130188 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321807 PEPMASS=541.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2`-Deoxyinosine (delta mass: 290.0418 Da; putative annotation: N/A; putative formula: C6H14N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321807 SCANS=268 135.031403 552.0 161.046707 62.0 251.078796 999.0 252.081604 30.0 541.122803 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321808 PEPMASS=390.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:2467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321808 SCANS=269 51.621201 38.0 52.9744 45.0 54.4464 42.0 58.028702 96.0 64.632301 44.0 74.023499 238.0 76.767097 39.0 86.023499 142.0 87.055199 79.0 91.775803 43.0 93.301102 49.0 94.426102 39.0 96.273697 46.0 96.385399 46.0 99.055099 204.0 104.555 45.0 105.886597 47.0 106.099998 42.0 118.088097 56.0 127.050102 67.0 128.034103 745.0 141.065704 54.0 143.045105 999.0 146.044601 95.0 153.065704 74.0 160.006393 254.0 165.0784 41.0 166.097397 44.0 167.045105 138.0 177.032806 91.0 179.045303 256.0 210.087006 251.0 217.669006 165.0 217.676605 41.0 254.077103 266.0 258.493591 46.0 272.088409 249.0 303.182312 42.0 306.075409 320.0 310.897888 49.0 329.260406 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321809 PEPMASS=521.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 175.0161 Da; putative annotation: N/A; putative formula: C3H5N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321809 SCANS=270 78.959297 16.0 96.968903 17.0 134.049698 19.0 174.038406 15.0 210.998505 32.0 261.028015 10.0 345.001587 11.0 346.054901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321810 PEPMASS=432.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 173.966 Da; putative annotation: N/A; putative formula: C2H-2N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_B:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321810 SCANS=271 55.0173 15.0 55.208099 10.0 72.9729 15.0 78.953003 12.0 78.957603 271.0 85.075798 12.0 94.979401 46.0 96.968201 164.0 116.927101 20.0 119.015701 512.0 137.026993 14.0 138.979294 22.0 174.058502 15.0 175.042297 14.0 192.070908 14.0 213.345901 11.0 239.435104 12.0 241.012299 71.0 256.213104 17.0 259.022614 414.0 397.277191 21.0 414.253906 52.0 414.824188 137.0 414.9422 13.0 415.286896 999.0 433.296295 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321811 PEPMASS=419.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 210.0375 Da; putative annotation: N/A; putative formula: C6H10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_C:scan:3579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321811 SCANS=272 57.0331 29.0 59.012299 40.0 71.012398 23.0 71.267303 17.0 84.020302 11.0 85.028 679.0 86.031502 13.0 89.022903 17.0 103.002296 16.0 111.007301 35.0 129.018097 63.0 133.013199 57.0 147.028793 71.0 173.008301 30.0 191.018997 516.0 192.022507 14.0 209.0298 999.0 210.033203 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321812 PEPMASS=445.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 103.9825 Da; putative annotation: N/A; putative formula: C5N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A2_728:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321812 SCANS=273 54.597599 68.0 59.013199 399.0 62.699902 74.0 71.013199 284.0 74.8983 88.0 86.383102 73.0 89.024002 247.0 96.865898 73.0 101.024399 259.0 102.956802 200.0 113.024597 143.0 119.035004 92.0 153.697998 88.0 183.004898 142.0 292.811401 81.0 336.408813 94.0 341.108398 391.0 363.091705 125.0 367.455902 89.0 367.610291 105.0 405.079193 999.0 425.080688 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321813 PEPMASS=340.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_19_HILICneg:scan:9265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321813 SCANS=274 105.252502 58.0 133.015396 86.0 150.042496 999.0 282.085114 807.0 339.20401 77.0 340.044891 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321814 PEPMASS=400.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 59.8878 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:8721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321814 SCANS=275 53.758598 15.0 57.033298 13.0 59.012402 890.0 71.012299 363.0 72.9916 49.0 73.027802 67.0 78.957397 21.0 85.027901 62.0 87.006897 18.0 89.022797 501.0 95.012199 24.0 101.022697 359.0 105.071899 13.0 110.999496 31.0 113.022697 238.0 119.033203 257.0 124.005798 48.0 125.094597 15.0 131.033401 20.0 141.015198 88.0 143.032806 23.0 149.984894 48.0 154.988495 841.0 161.044296 28.0 176.968796 29.0 179.054306 89.0 194.979706 47.0 211.587006 13.0 221.152405 222.0 223.170898 18.0 236.969193 88.0 236.992599 387.0 239.164597 38.0 319.000793 22.0 341.106995 284.0 400.141113 32.0 401.216003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321815 PEPMASS=428.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: 3'-AMP|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (delta mass: 82.0 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321815 SCANS=276 59.0121 14.0 78.957497 162.0 96.968201 32.0 134.045395 116.0 135.029099 34.0 151.0242 14.0 210.999405 999.0 212.001099 12.0 219.625397 18.0 286.059204 16.0 346.053711 388.0 368.036011 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321816 PEPMASS=223.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D34_NEG:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321816 SCANS=277 55.813202 12.0 64.676598 16.0 67.262497 11.0 70.993896 10.0 71.013199 52.0 72.9478 12.0 73.028999 18.0 83.0131 44.0 85.028801 43.0 86.0261 12.0 89.023697 13.0 92.967598 11.0 95.111702 11.0 96.622299 11.0 99.661903 11.0 101.023804 228.0 104.942299 11.0 107.049698 78.0 113.023804 105.0 119.049301 25.0 124.0065 34.0 131.0345 21.0 135.080597 14.0 142.979996 20.0 148.075699 12.0 159.745102 12.0 163.060303 999.0 179.070404 132.0 180.030106 11.0 195.804504 11.0 208.513 13.0 223.060303 72.0 223.169403 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321817 PEPMASS=1215.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 1040.4169 Da; putative annotation: N/A; putative formula: C56H60N6O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321817 SCANS=278 85.064903 155.0 113.059799 169.0 115.039101 370.0 131.070404 32.0 157.049896 54.0 175.060593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321818 PEPMASS=496.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 284.0877 Da; putative annotation: N/A; putative formula: C9H22N2O2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:2900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321818 SCANS=279 79.953003 11.0 79.953697 14.0 79.954399 37.0 79.955101 135.0 79.955803 424.0 79.956398 746.0 79.9571 999.0 79.957802 806.0 79.958504 478.0 79.959099 172.0 79.959801 48.0 79.960503 18.0 79.961197 16.0 80.962601 27.0 80.963303 94.0 80.963997 195.0 80.964699 303.0 80.965401 305.0 80.966003 197.0 80.966698 96.0 80.9674 26.0 92.049004 12.0 92.049896 19.0 92.050697 19.0 92.051598 12.0 120.043297 11.0 120.044502 18.0 120.045799 19.0 120.046997 12.0 131.036896 15.0 131.038406 14.0 132.041397 29.0 132.042801 78.0 132.044205 131.0 132.0457 160.0 132.047104 117.0 132.048492 65.0 132.050003 20.0 211.986099 13.0 211.988998 15.0 211.991898 46.0 211.994797 165.0 211.997803 359.0 212.000702 568.0 212.003601 593.0 212.0065 392.0 212.009506 197.0 212.012405 57.0 212.015305 18.0 212.018295 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321819 PEPMASS=532.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 320.081 Da; putative annotation: N/A; putative formula: C19H8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321819 SCANS=280 79.9533 20.0 79.953903 24.0 79.954597 59.0 79.955299 201.0 79.956001 509.0 79.956703 844.0 79.957298 999.0 79.958 719.0 79.958702 395.0 79.959396 118.0 79.960098 31.0 79.960701 17.0 79.961403 16.0 80.962799 36.0 80.963501 116.0 80.964203 219.0 80.964897 318.0 80.965599 286.0 80.966301 175.0 80.967003 73.0 80.967697 17.0 92.050499 13.0 96.959801 15.0 96.960701 13.0 120.0448 14.0 120.046097 13.0 131.034393 16.0 131.035797 28.0 131.037292 37.0 131.038696 31.0 131.0401 18.0 132.040207 20.0 132.041702 72.0 132.043106 171.0 132.044601 279.0 132.046005 312.0 132.047394 214.0 132.048904 111.0 132.050293 31.0 211.989502 16.0 211.992401 55.0 211.995407 200.0 211.998306 407.0 212.001205 624.0 212.004105 610.0 212.007095 390.0 212.009995 185.0 212.012894 53.0 212.0159 18.0 212.018799 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321820 PEPMASS=518.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine monophosphate (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6H8N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321820 SCANS=281 56.360901 25.0 62.196899 23.0 65.140198 22.0 66.274803 23.0 70.489403 23.0 78.958 456.0 82.290497 27.0 84.445801 26.0 90.121399 25.0 96.968597 111.0 109.546204 29.0 133.914795 23.0 134.046402 131.0 142.043198 25.0 143.081604 30.0 147.234207 26.0 152.381607 26.0 162.205704 31.0 165.941803 29.0 167.020294 72.0 167.303299 26.0 185.294495 26.0 199.614197 24.0 208.503494 25.0 211.000702 910.0 212.519608 29.0 215.873596 33.0 215.8862 84.0 260.910492 28.0 303.504089 75.0 308.894196 25.0 340.304688 31.0 346.055115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321821 PEPMASS=310.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 119.9477 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321821 SCANS=282 72.992798 20.0 85.029297 40.0 92.064903 12.0 96.960197 13.0 106.501099 11.0 111.008797 208.0 117.019203 21.0 129.019302 31.0 154.998306 48.0 169.061905 11.0 173.008804 354.0 191.005203 10.0 191.019699 999.0 311.099091 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321822 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1263 Da; putative annotation: N/A; putative formula: C13H28N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E2:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321822 SCANS=283 56.0326 135.0 59.013199 817.0 64.467903 148.0 71.013397 676.0 79.885201 178.0 85.0289 172.0 87.008202 284.0 89.024399 999.0 89.992798 197.0 98.194702 169.0 101.024399 199.0 113.024902 173.0 123.775497 155.0 127.349701 159.0 153.055603 305.0 215.072205 257.0 238.960007 165.0 339.08609 241.0 355.120789 261.0 370.105591 271.0 385.129913 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321823 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 210.1044 Da; putative annotation: N/A; putative formula: C15H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D1:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321823 SCANS=284 57.1427 115.0 58.4832 83.0 59.013302 999.0 64.330498 99.0 71.013199 474.0 85.029404 169.0 87.0811 153.0 89.0242 625.0 100.645203 140.0 101.024498 566.0 113.024696 261.0 119.034897 299.0 203.865402 111.0 209.081497 339.0 210.085098 247.0 309.793915 121.0 341.104797 201.0 374.138611 290.0 389.159302 664.0 421.585388 132.0 551.211975 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321824 PEPMASS=431.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,ął.0?,ą˛]pentadeca-7(12),8,10-trien-9-ol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:4896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321824 SCANS=285 254.057907 12.0 267.066101 149.0 282.089386 65.0 294.089508 28.0 314.080109 12.0 363.160309 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321825 PEPMASS=353.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321825 SCANS=286 51.542 11.0 51.865299 13.0 52.302399 13.0 57.860298 12.0 65.001701 22.0 67.313599 13.0 79.048599 15.0 91.053902 13.0 97.028198 42.0 119.048897 724.0 119.057404 36.0 121.028 33.0 135.076599 17.0 148.955399 241.0 163.039001 76.0 165.018204 766.0 183.029205 145.0 207.055893 17.0 210.484604 18.0 216.943695 101.0 251.103607 16.0 285.076599 999.0 307.057404 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321826 PEPMASS=421.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 230.0192 Da; putative annotation: N/A; putative formula: C5H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321826 SCANS=287 59.012402 12.0 85.028099 101.0 87.007401 21.0 93.033203 33.0 127.038696 25.0 173.044403 12.0 191.055298 999.0 192.058701 67.0 421.075287 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321827 PEPMASS=282.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 71.9825 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2402:190928-28_S9-SPE-Neg-MS1DD_Picolinafen_R2:scan:4004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321827 SCANS=288 65.001503 33.0 93.034599 22.0 94.0299 178.0 155.0383 15.0 161.022202 80.0 170.041306 46.0 184.038193 37.0 189.039795 15.0 190.047699 144.0 191.051102 18.0 208.058197 14.0 210.053894 999.0 211.0383 15.0 211.057098 118.0 218.042801 47.0 238.048798 317.0 239.052505 39.0 282.038513 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321828 PEPMASS=555.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-resveratrol - 40.0 eV (delta mass: 328.1515 Da; putative annotation: N/A; putative formula: C20H26P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321828 SCANS=289 87.045097 15.0 91.458603 16.0 115.055603 25.0 117.0345 31.0 119.050301 28.0 141.071106 18.0 143.050293 278.0 157.065598 24.0 159.082108 29.0 181.065506 30.0 182.073807 25.0 183.081802 36.0 183.102295 16.0 185.061005 196.0 227.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321829 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 36.0731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321829 SCANS=290 57.033501 66.0 59.010601 58.0 59.013302 999.0 69.033501 78.0 71.0131 681.0 72.9925 109.0 73.028603 188.0 75.0084 372.0 78.958504 69.0 79.054497 45.0 80.185204 45.0 80.963898 49.0 83.012802 70.0 83.0494 84.0 85.0289 227.0 89.024101 808.0 91.0401 45.0 95.013496 64.0 96.515701 44.0 97.029503 194.0 97.065697 47.0 98.791901 52.0 99.0448 91.0 101.024597 526.0 109.029503 86.0 111.0084 280.0 111.474701 46.0 113.024597 352.0 119.034897 305.0 125.0243 85.0 132.320801 47.0 143.035202 51.0 158.494995 49.0 159.066193 50.0 161.046402 82.0 167.035706 60.0 171.101501 195.0 179.057693 114.0 201.112701 94.0 203.093994 60.0 215.128403 58.0 297.406708 53.0 318.457001 49.0 331.175415 85.0 341.111511 200.0 373.793304 60.0 377.084686 80.0 377.126404 59.0 377.181885 127.0 377.216095 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321830 PEPMASS=283.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 27.0108 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F8_727:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321830 SCANS=291 68.417099 17.0 70.754601 18.0 95.034103 21.0 100.112396 21.0 138.234894 18.0 144.102295 21.0 165.227493 22.0 183.175797 23.0 198.185593 79.0 212.202393 86.0 238.216599 49.0 240.197205 70.0 254.212601 127.0 256.228088 999.0 283.263794 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321831 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 41.0275 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:4436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321831 SCANS=292 59.012798 999.0 59.944901 285.0 71.013802 666.0 72.9897 285.0 87.006798 333.0 88.754997 285.0 89.022697 666.0 100.002899 285.0 101.025803 666.0 107.0326 285.0 111.046097 285.0 112.034599 285.0 113.024498 333.0 118.912697 285.0 119.038399 666.0 131.031601 666.0 142.971207 285.0 148.997192 285.0 153.014008 285.0 161.042206 666.0 163.679901 285.0 179.056305 666.0 184.055405 285.0 191.060898 285.0 195.987503 285.0 202.070206 666.0 206.004807 285.0 207.949799 285.0 211.009003 285.0 218.0112 333.0 220.376907 285.0 220.884201 333.0 221.065903 285.0 221.887894 285.0 232.922302 285.0 241.181107 285.0 245.088303 285.0 248.982498 333.0 262.101501 285.0 279.049011 285.0 284.266113 333.0 298.012695 285.0 322.075989 285.0 323.095795 285.0 349.972687 285.0 364.109985 666.0 381.969299 285.0 382.087402 285.0 382.238495 285.0 382.384094 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321832 PEPMASS=410.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321832 SCANS=293 50.419201 10.0 78.958801 98.0 134.046906 743.0 134.984802 10.0 173.457901 27.0 173.466003 16.0 192.990601 13.0 328.044891 999.0 350.027313 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321833 PEPMASS=576.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 230.0249 Da; putative annotation: N/A; putative formula: C9H10O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321833 SCANS=294 78.959702 18.0 96.971199 17.0 211.004196 49.0 229.015305 105.0 346.059692 999.0 346.099792 10.0 478.109009 15.0 576.082275 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321834 PEPMASS=551.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.165 Da; putative annotation: N/A; putative formula: C12H23N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321834 SCANS=295 50.6427 68.0 53.055401 70.0 59.014099 967.0 71.014099 499.0 89.025002 684.0 101.024803 494.0 105.194199 66.0 113.025101 379.0 119.035698 330.0 134.037704 162.0 161.046799 77.0 165.056 395.0 178.028305 263.0 179.057098 134.0 180.042603 58.0 193.051804 999.0 195.067093 329.0 282.09079 141.0 301.500092 86.0 341.107513 404.0 371.176514 219.0 373.042786 72.0 389.109589 78.0 389.220886 180.0 505.077698 82.0 506.123413 60.0 551.285095 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321835 PEPMASS=695.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 367.0096 Da; putative annotation: N/A; putative formula: C15H14NO4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321835 SCANS=296 78.958801 58.0 134.046906 481.0 173.461395 33.0 192.990204 13.0 328.044891 999.0 695.052795 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321836 PEPMASS=315.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 164.0144 Da; putative annotation: N/A; putative formula: C5H8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:rice_01mgmL_neg_2:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321836 SCANS=297 66.752602 14.0 81.0336 26.0 93.033997 20.0 96.959198 22.0 106.041397 20.0 107.049202 274.0 121.028702 19.0 133.273895 14.0 151.028305 10.0 151.0392 999.0 222.256805 23.0 222.276505 26.0 242.260696 16.0 246.896805 14.0 315.054901 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321837 PEPMASS=177.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Malic acid - 40.0 eV (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_35_Col_Amb_3h_5ul_ddms2:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321837 SCANS=298 59.012699 36.0 71.012703 492.0 72.991997 163.0 87.007599 25.0 89.023201 45.0 115.002403 999.0 132.987503 11.0 133.013 421.0 177.039795 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321838 PEPMASS=353.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321838 SCANS=299 51.462101 10.0 59.012501 51.0 67.017502 12.0 70.9776 20.0 71.012604 20.0 85.028099 156.0 87.0075 30.0 93.033203 72.0 99.007004 11.0 109.028 14.0 111.043297 16.0 127.038696 21.0 130.182007 11.0 133.028503 14.0 143.8125 11.0 161.023499 19.0 171.028107 13.0 173.044205 18.0 179.0336 14.0 191.054993 999.0 197.951508 11.0 205.0495 48.0 233.045303 51.0 353.087799 71.0 353.127014 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321839 PEPMASS=213.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 41.1458 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_24HRS_D_LIPID_014_NEG_24Jun16_Legolas_HSS-T3_A925:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321839 SCANS=300 78.963097 275.0 169.191498 872.0 172.033905 439.0 185.182495 999.0 186.172897 814.0 195.272705 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321840 PEPMASS=513.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 369.1404 Da; putative annotation: N/A; putative formula: C14H23N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321840 SCANS=301 61.987701 28.0 92.042397 14.0 100.077003 34.0 116.059601 21.0 126.041 13.0 144.052994 999.0 145.056793 41.0 163.048706 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321841 PEPMASS=437.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 225.0644 Da; putative annotation: N/A; putative formula: C11H15NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321841 SCANS=302 79.956802 999.0 80.9646 339.0 92.050201 41.0 96.9599 12.0 108.021599 27.0 120.045601 16.0 123.045197 12.0 132.045502 165.0 133.048798 14.0 203.001694 16.0 212.002304 490.0 213.0056 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321842 PEPMASS=624.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 412.1366 Da; putative annotation: N/A; putative formula: C17H20N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321842 SCANS=303 79.956802 599.0 80.9646 384.0 92.050102 27.0 92.080399 18.0 92.0867 15.0 113.023903 15.0 120.045197 18.0 123.044998 21.0 132.045395 146.0 133.048492 10.0 181.050797 33.0 203.001999 21.0 207.065994 10.0 212.002304 999.0 213.005295 94.0 261.008606 46.0 287.023285 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321843 PEPMASS=569.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoisolariciresinol (delta mass: 208.058 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321843 SCANS=304 109.029602 34.0 121.029602 69.0 122.037399 146.0 123.045197 15.0 135.045303 17.0 136.053101 22.0 147.045197 25.0 165.055695 322.0 179.071396 97.0 202.078796 11.0 209.081894 10.0 223.097702 16.0 298.121002 14.0 313.144592 16.0 315.123688 43.0 346.141998 147.0 361.165314 999.0 361.219208 11.0 523.217285 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321844 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0471 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E1_698:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321844 SCANS=305 58.005199 16.0 59.0131 603.0 71.013199 610.0 71.049599 166.0 72.9925 24.0 85.028999 42.0 87.008301 23.0 89.024002 999.0 95.013496 19.0 97.029198 46.0 101.0242 108.0 113.024399 166.0 115.040001 633.0 119.034798 47.0 131.034805 36.0 143.034897 55.0 149.045898 28.0 161.045502 61.0 179.056 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321845 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.105 Da; putative annotation: N/A; putative formula: C16H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321845 SCANS=306 55.3839 130.0 59.012402 751.0 63.6917 152.0 66.600197 127.0 67.402802 126.0 71.012299 576.0 75.356102 233.0 75.818497 139.0 76.644302 119.0 78.634201 116.0 78.794601 165.0 78.952698 127.0 89.023003 999.0 96.037003 132.0 101.022903 200.0 113.023003 175.0 115.434502 135.0 119.033897 377.0 180.362595 151.0 211.2052 157.0 241.049896 302.0 256.074707 655.0 271.098297 952.0 289.073212 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321846 PEPMASS=479.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 300.0832 Da; putative annotation: N/A; putative formula: C10H8N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098379_n:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321846 SCANS=307 57.5177 116.0 59.012199 504.0 68.014 99.0 71.012299 668.0 71.985603 112.0 72.086502 114.0 77.551903 102.0 78.596703 109.0 89.022903 890.0 91.8685 119.0 101.023003 208.0 110.3517 121.0 113.023003 177.0 124.015297 115.0 125.023003 419.0 125.802498 108.0 130.086395 127.0 131.033905 289.0 140.009506 163.0 140.219101 111.0 155.033707 999.0 161.044907 186.0 246.598694 115.0 293.087891 326.0 317.089386 271.0 343.017792 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321847 PEPMASS=291.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321847 SCANS=308 79.954597 28.0 79.9552 98.0 79.955902 312.0 79.956596 556.0 79.957298 759.0 79.958 625.0 79.958603 373.0 79.959297 138.0 79.959999 37.0 79.960701 14.0 79.961304 14.0 80.960701 16.0 80.961304 24.0 80.961998 28.0 80.9627 80.0 80.963402 287.0 80.964104 615.0 80.964798 967.0 80.9655 999.0 80.966202 655.0 80.966904 325.0 80.967598 92.0 80.9683 28.0 80.969002 21.0 92.049599 23.0 92.050499 34.0 92.0513 30.0 92.0522 18.0 132.041595 19.0 132.042999 53.0 132.044495 90.0 132.045898 109.0 132.047394 79.0 132.048798 44.0 132.050201 14.0 211.992798 56.0 211.995804 248.0 211.998703 513.0 212.001602 786.0 212.004501 761.0 212.007507 489.0 212.010406 235.0 212.013306 79.0 212.016296 33.0 212.019196 20.0 212.034393 14.0 212.037399 28.0 212.040298 29.0 212.043198 24.0 212.046204 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321848 PEPMASS=226.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 79.9589 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321848 SCANS=309 96.958298 32.0 96.959198 61.0 96.960098 89.0 96.960999 79.0 96.961899 48.0 96.962799 19.0 125.899002 14.0 125.900299 15.0 131.034607 39.0 131.036102 74.0 131.037506 106.0 131.038895 93.0 131.040298 56.0 131.041794 23.0 145.0495 18.0 145.051102 39.0 145.052795 61.0 145.054398 60.0 145.056107 38.0 145.057693 16.0 146.051895 18.0 146.053497 23.0 146.055206 68.0 146.0569 246.0 146.058594 565.0 146.060196 911.0 146.061905 999.0 146.063599 681.0 146.065308 355.0 146.066895 105.0 146.068604 32.0 146.070297 22.0 146.072006 15.0 146.0737 21.0 163.028107 13.0 177.040695 16.0 177.042999 20.0 177.045197 18.0 226.009796 26.0 226.013 65.0 226.016296 107.0 226.019501 121.0 226.022705 84.0 226.025894 45.0 226.029205 13.0 226.106598 17.0 226.109802 30.0 226.113007 38.0 226.116196 27.0 226.119507 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321849 PEPMASS=288.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321849 SCANS=310 54.513599 22.0 56.885899 21.0 62.767502 25.0 67.534798 23.0 80.009102 25.0 84.045303 108.0 86.019798 22.0 87.201897 22.0 98.0606 90.0 112.040001 48.0 142.050705 419.0 148.037399 37.0 148.043503 493.0 157.683899 25.0 173.459793 218.0 187.204605 23.0 190.054001 999.0 193.246506 24.0 248.944702 23.0 261.107513 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321850 PEPMASS=247.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU111853 Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_503:scan:4687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321850 SCANS=311 64.452904 28.0 94.0411 72.0 122.036102 288.0 133.762299 30.0 135.007004 42.0 140.046707 51.0 155.067596 29.0 164.034302 741.0 170.432007 29.0 179.057495 999.0 231.698105 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321851 PEPMASS=226.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321851 SCANS=312 79.957497 248.0 103.042503 18.0 118.066704 30.0 131.037903 350.0 144.046295 20.0 145.052399 11.0 146.060699 999.0 226.018005 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321852 PEPMASS=433.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 224.0525 Da; putative annotation: N/A; putative formula: C12H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A9:scan:54 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321852 SCANS=313 57.033798 28.0 59.0131 18.0 71.013298 14.0 72.992599 11.0 85.029099 492.0 89.0243 16.0 96.959999 11.0 101.023804 11.0 111.008797 63.0 129.019608 53.0 133.014496 33.0 147.030106 31.0 173.008896 16.0 191.019897 302.0 205.035294 47.0 209.030396 999.0 223.046402 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321853 PEPMASS=264.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salbutamol - 30.0 eV (delta mass: 25.9794 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:6741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321853 SCANS=314 51.374699 11.0 55.0326 12.0 55.035301 12.0 59.012798 326.0 59.377602 12.0 61.976799 12.0 66.653603 11.0 68.831802 10.0 72.044502 15.0 75.007599 36.0 100.075798 14.0 107.049202 27.0 109.027298 11.0 112.0756 21.0 118.588799 11.0 121.219803 12.0 122.036102 22.0 123.043404 13.0 132.080795 32.0 136.075699 13.0 139.573593 11.0 142.086395 97.0 149.047195 36.0 160.076996 11.0 176.070496 42.0 178.086807 29.0 180.048492 16.0 180.065994 269.0 192.100998 10.0 202.087097 30.0 203.1064 31.0 204.066101 52.0 218.118393 44.0 220.095596 34.0 220.133896 999.0 221.156906 25.0 264.058411 14.0 264.088013 59.0 264.121704 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321854 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0162:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321854 SCANS=315 83.049599 11.0 96.9599 12.0 97.065598 31.0 111.081497 72.0 123.081497 13.0 125.097198 801.0 169.087204 17.0 187.097702 999.0 217.085098 17.0 217.122406 20.0 261.045105 15.0 261.079407 39.0 261.114288 27.0 261.134888 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321855 PEPMASS=1385.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 924.4749 Da; putative annotation: N/A; putative formula: C36H72N6O21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321855 SCANS=316 101.025497 17.0 299.166504 278.0 300.168396 18.0 461.219086 999.0 462.22229 161.0 463.221588 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321856 PEPMASS=1379.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 920.3819 Da; putative annotation: N/A; putative formula: C54H56N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8281:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321856 SCANS=317 71.015198 14.0 85.031799 29.0 85.995796 19.0 101.026802 47.0 113.0233 34.0 119.0298 13.0 147.080994 11.0 159.028397 11.0 161.042206 26.0 165.092606 155.0 191.054199 18.0 215.063904 13.0 321.212585 11.0 327.144989 639.0 328.156311 27.0 349.123505 13.0 459.187103 999.0 460.19809 95.0 461.192993 11.0 481.173004 22.0 497.145203 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321857 PEPMASS=274.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 93.0544 Da; putative annotation: N/A; putative formula: C6H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66RZM_BESC-847-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run412:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321857 SCANS=318 54.0895 12.0 59.013302 43.0 61.1772 15.0 69.606598 12.0 71.013199 36.0 82.307701 10.0 85.029602 18.0 89.0242 59.0 90.9207 12.0 91.655998 11.0 92.047302 211.0 92.673599 16.0 101.024498 97.0 108.832298 12.0 156.232407 13.0 163.061096 30.0 181.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321858 PEPMASS=533.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 277.2415 Da; putative annotation: N/A; putative formula: C18H31NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F8_727:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321858 SCANS=319 72.0448 10.0 198.186295 39.0 212.201904 62.0 238.217697 44.0 240.197098 48.0 254.212601 99.0 256.22821 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321859 PEPMASS=476.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 148.0254 Da; putative annotation: N/A; putative formula: C3N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321859 SCANS=320 53.354198 11.0 78.958702 105.0 81.045197 36.0 86.814301 10.0 91.810997 10.0 122.749802 11.0 125.035202 11.0 134.046906 753.0 173.462799 25.0 192.990707 24.0 235.359802 12.0 308.341309 12.0 328.022003 25.0 328.0448 999.0 350.026886 125.0 476.069611 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321860 PEPMASS=310.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 131.0946 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E1_698:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321860 SCANS=321 53.882401 40.0 58.0383 41.0 59.012901 546.0 70.466599 60.0 71.013 511.0 71.912399 44.0 89.023903 831.0 96.110199 46.0 101.0242 88.0 113.024597 90.0 115.039902 123.0 130.087097 999.0 138.207108 48.0 143.035202 70.0 161.045807 50.0 179.056198 165.0 216.530899 56.0 249.442596 51.0 263.512604 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321861 PEPMASS=927.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercetrin (delta mass: 464.0957 Da; putative annotation: N/A; putative formula: C26H18N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:8580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321861 SCANS=322 51.4557 28.0 151.003494 65.0 178.998398 57.0 255.0298 28.0 271.024506 45.0 300.027405 999.0 301.034698 597.0 302.038788 84.0 463.087799 550.0 464.091309 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321862 PEPMASS=521.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 175.0503 Da; putative annotation: N/A; putative formula: C5H10N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321862 SCANS=323 78.9589 27.0 96.9702 22.0 211.003204 26.0 344.951813 19.0 346.0578 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321863 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 146.0363 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:7363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321863 SCANS=324 59.0131 26.0 71.013298 15.0 75.008202 98.0 85.029099 40.0 87.0084 15.0 89.023903 14.0 91.915001 19.0 99.008499 31.0 119.050201 57.0 125.024597 10.0 129.019302 107.0 134.037598 12.0 141.019302 25.0 149.024307 15.0 159.029694 72.0 163.039902 92.0 164.0439 11.0 169.014297 18.0 177.040207 22.0 179.034805 18.0 179.056305 62.0 191.071503 15.0 193.0504 18.0 195.043793 11.0 195.050797 999.0 196.054306 58.0 205.014206 10.0 221.009399 12.0 233.009598 10.0 237.041306 10.0 341.051605 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321864 PEPMASS=383.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 204.0894 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321864 SCANS=325 50.5327 80.0 51.966599 71.0 59.013599 743.0 63.166901 68.0 71.013702 964.0 72.992996 116.0 74.024597 119.0 85.028702 77.0 87.0084 78.0 89.0243 999.0 92.573997 68.0 94.9804 106.0 101.0243 143.0 113.024002 148.0 116.050598 422.0 133.015396 92.0 134.159195 73.0 142.066101 165.0 151.505203 72.0 161.045105 109.0 175.665405 75.0 179.056107 155.0 203.082504 554.0 215.784698 162.0 215.808899 161.0 282.083313 72.0 304.88681 89.0 343.484192 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321865 PEPMASS=1191.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 596.1371 Da; putative annotation: N/A; putative formula: C24H24N10O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321865 SCANS=326 151.002899 14.0 173.539505 44.0 178.997894 15.0 255.029602 35.0 271.0242 74.0 300.026886 794.0 301.03299 107.0 433.038696 15.0 595.129211 999.0 596.132507 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321866 PEPMASS=584.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 372.1071 Da; putative annotation: N/A; putative formula: C17H16N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:2925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321866 SCANS=327 79.953003 14.0 79.953697 14.0 79.9543 37.0 79.955002 138.0 79.955704 433.0 79.956398 755.0 79.9571 999.0 79.957703 794.0 79.958397 469.0 79.959099 166.0 79.959801 48.0 79.960403 17.0 79.961098 13.0 80.962502 28.0 80.963203 100.0 80.963898 206.0 80.9646 318.0 80.965302 316.0 80.966003 203.0 80.966698 98.0 80.9674 28.0 92.049301 14.0 92.050102 22.0 92.051003 21.0 92.051804 13.0 120.043098 10.0 120.044403 17.0 120.045601 20.0 120.046898 14.0 131.037003 15.0 131.038498 15.0 132.041199 31.0 132.042694 83.0 132.044098 140.0 132.045593 168.0 132.046997 123.0 132.048401 69.0 132.049896 22.0 211.985901 14.0 211.9888 16.0 211.991699 50.0 211.994705 184.0 211.997604 401.0 212.000504 635.0 212.003403 665.0 212.006393 441.0 212.009293 223.0 212.012207 67.0 212.015198 22.0 212.018097 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321867 PEPMASS=683.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 342.2063 Da; putative annotation: N/A; putative formula: C19H36O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3115:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321867 SCANS=328 207.175995 22.0 235.208893 14.0 249.186005 30.0 251.165894 66.0 279.196198 34.0 297.20929 20.0 311.185699 28.0 323.184814 22.0 341.19809 999.0 342.200409 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321868 PEPMASS=693.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 311.126 Da; putative annotation: N/A; putative formula: C19H22NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321868 SCANS=329 52.290901 22.0 69.130699 22.0 73.013603 22.0 80.9179 23.0 106.993797 27.0 115.003502 51.0 134.047104 41.0 155.709396 29.0 198.354004 30.0 206.068497 301.0 250.058502 44.0 260.382507 25.0 266.088715 44.0 272.040405 57.0 382.100311 999.0 420.748596 29.0 448.160614 26.0 527.04541 30.0 539.302979 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321869 PEPMASS=650.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 342.1169 Da; putative annotation: N/A; putative formula: C13H26O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321869 SCANS=330 52.012199 18.0 53.183601 18.0 63.395901 20.0 87.008598 999.0 87.014 37.0 92.062302 56.0 101.024498 28.0 119.034798 71.0 120.432297 22.0 149.712097 20.0 170.0457 263.0 220.082397 26.0 290.088715 44.0 291.946411 23.0 308.098389 354.0 472.245392 24.0 523.192017 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321870 PEPMASS=566.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 240.086 Da; putative annotation: N/A; putative formula: C9H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321870 SCANS=331 59.0135 38.0 75.008499 72.0 85.029503 177.0 92.060303 38.0 92.065002 74.0 95.013496 69.0 99.008499 60.0 100.6679 36.0 103.003304 98.0 113.024399 999.0 113.030403 25.0 114.224297 33.0 117.019402 43.0 150.055603 265.0 175.024506 444.0 256.652802 31.0 274.678192 37.0 302.685211 37.0 326.088196 788.0 326.124512 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321871 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 223.0994 Da; putative annotation: N/A; putative formula: C7H17N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B9:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321871 SCANS=332 51.447899 109.0 58.222698 125.0 58.525101 119.0 59.013199 999.0 66.298599 142.0 71.013397 553.0 77.175499 159.0 89.024399 795.0 101.0243 422.0 113.024597 301.0 119.035301 525.0 149.170807 152.0 177.786606 149.0 213.621399 157.0 273.493286 161.0 284.077698 148.0 311.129395 210.0 341.101105 210.0 546.540527 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321872 PEPMASS=564.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.1525 Da; putative annotation: N/A; putative formula: C21H23NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E9:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321872 SCANS=333 51.5947 101.0 52.177799 89.0 54.0406 101.0 59.013199 632.0 61.633701 120.0 61.859001 103.0 63.726799 95.0 71.013397 578.0 71.059601 105.0 72.858498 99.0 84.530197 113.0 89.024101 999.0 95.587303 108.0 101.0242 200.0 113.0242 187.0 119.035004 353.0 171.838898 123.0 179.057007 257.0 221.679993 133.0 251.003098 123.0 326.116302 187.0 341.139404 485.0 347.045685 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321873 PEPMASS=358.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 167.019 Da; putative annotation: N/A; putative formula: C3HN7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321873 SCANS=334 72.992996 17.0 85.029404 30.0 96.9599 44.0 111.008698 148.0 117.019302 14.0 129.019501 33.0 154.998596 28.0 173.009094 265.0 191.001495 13.0 191.006104 14.0 191.019806 999.0 194.991699 21.0 213.002396 46.0 266.730103 10.0 279.923615 12.0 334.744507 10.0 358.042297 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321874 PEPMASS=1200.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 865.5175 Da; putative annotation: N/A; putative formula: C51H71N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321874 SCANS=335 83.0121 18.0 140.033905 126.0 154.064804 69.0 180.065598 89.0 199.063095 10.0 335.140198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321875 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.1152 Da; putative annotation: N/A; putative formula: C8H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321875 SCANS=336 85.029503 105.0 95.013901 87.0 103.0037 29.0 113.024399 999.0 131.035202 13.0 131.450897 11.0 131.475494 13.0 131.481705 17.0 131.489304 18.0 131.501297 23.0 131.509094 12.0 131.514801 10.0 143.107697 104.0 157.014496 16.0 175.024704 747.0 193.035202 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321876 PEPMASS=371.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 197.0292 Da; putative annotation: N/A; putative formula: C4H11N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_H:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321876 SCANS=337 58.028301 34.0 59.012402 81.0 71.012299 11.0 88.038902 202.0 112.0392 24.0 114.018303 175.0 115.002296 68.0 130.049805 178.0 156.029205 59.0 174.039993 999.0 175.043793 23.0 196.022095 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321877 PEPMASS=611.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Robinetin CollisionEnergy:102040 (delta mass: 310.1776 Da; putative annotation: N/A; putative formula: C17H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321877 SCANS=338 95.048698 95.0 107.012497 12.0 121.028099 30.0 151.002502 219.0 169.013199 11.0 178.997696 134.0 273.040497 15.0 301.035187 999.0 309.170288 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321878 PEPMASS=325.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',4',6'-Trihydroxydihydrochalcone (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321878 SCANS=339 81.033203 12.0 122.036003 16.0 125.023102 47.0 173.059601 17.0 213.091599 148.0 239.070999 33.0 257.081909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321879 PEPMASS=343.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321879 SCANS=340 83.048698 999.0 93.033096 217.0 99.0439 59.0 109.028099 75.0 121.028099 569.0 138.927002 12.0 185.022995 32.0 189.091095 270.0 205.086304 182.0 215.070496 34.0 221.117798 261.0 237.113495 23.0 243.065796 23.0 283.059814 12.0 311.128693 227.0 343.15451 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321880 PEPMASS=949.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloronectrin (delta mass: 486.1775 Da; putative annotation: N/A; putative formula: C22H35N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321880 SCANS=341 59.012402 94.0 209.000397 30.0 237.067993 10.0 264.055115 59.0 265.063507 29.0 403.167999 999.0 463.189209 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321881 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 292.9977 Da; putative annotation: N/A; putative formula: C9H7N7O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321881 SCANS=342 59.012501 17.0 71.012497 13.0 72.9916 11.0 78.984596 16.0 79.956001 418.0 80.963799 371.0 81.951797 17.0 82.959503 19.0 85.028 18.0 92.049103 12.0 96.958801 18.0 102.945702 13.0 103.919098 11.0 113.0233 36.0 123.0439 23.0 124.006104 125.0 128.034302 11.0 132.044205 98.0 136.921402 140.0 137.059601 29.0 148.938797 23.0 149.985794 16.0 151.038895 11.0 154.888 15.0 162.019806 11.0 164.916702 76.0 167.034103 12.0 178.050598 21.0 178.086502 46.0 180.028 28.0 181.049698 90.0 195.051605 148.0 196.054092 11.0 203.001297 49.0 212.001694 999.0 213.005096 95.0 213.995895 45.0 217.016693 15.0 251.982605 10.0 258.008301 14.0 258.044006 39.0 261.007294 59.0 267.960205 61.0 269.020996 33.0 273.976105 24.0 327.073792 14.0 329.066986 24.0 347.098999 13.0 411.135101 17.0 462.959503 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321882 PEPMASS=825.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 558.1453 Da; putative annotation: N/A; putative formula: C32H31O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321882 SCANS=343 91.869102 14.0 92.025398 42.0 92.999298 11.0 109.745201 11.0 115.103302 10.0 130.183807 10.0 135.031296 999.0 136.034698 52.0 140.778397 12.0 183.743393 11.0 233.737595 10.0 267.074097 371.0 268.076996 24.0 418.233185 11.0 557.138977 74.0 672.218872 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321883 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 116.0482 Da; putative annotation: N/A; putative formula: C6H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321883 SCANS=344 57.974602 13.0 59.012501 66.0 96.9589 18.0 99.140099 16.0 101.265297 13.0 109.028397 42.0 115.038902 42.0 119.049103 24.0 121.027802 33.0 122.889 16.0 130.086197 42.0 135.044205 15.0 137.059799 331.0 179.375198 14.0 181.049896 999.0 184.007095 17.0 224.012604 80.0 251.070206 23.0 263.742188 18.0 297.011902 48.0 297.099609 35.0 297.144501 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321884 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2`-Deoxyinosine (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d0:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321884 SCANS=345 70.005302 19.0 71.012398 26.0 72.991798 35.0 74.0233 33.0 85.028297 30.0 87.0075 41.0 91.326599 21.0 96.9683 44.0 99.0075 32.0 105.892303 27.0 121.530502 20.0 125.023499 29.0 127.039597 22.0 128.034302 24.0 135.030197 576.0 151.038498 31.0 161.046005 78.0 168.026398 26.0 211.148193 23.0 251.078796 999.0 301.867401 24.0 319.065887 80.0 319.104401 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321885 PEPMASS=320.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321885 SCANS=346 74.025002 43.0 126.0317 15.0 133.0159 122.0 150.041397 999.0 282.084503 531.0 284.088287 33.0 284.159607 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321886 PEPMASS=339.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 45.9874 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321886 SCANS=347 113.098503 184.0 139.1129 17.0 167.106003 22.0 179.106094 25.0 183.010406 52.0 195.137604 29.0 249.222504 26.0 293.212585 999.0 339.0513 35.0 339.200104 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321887 PEPMASS=357.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:51:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321887 SCANS=348 78.959503 309.0 96.970497 999.0 138.980392 63.0 168.989304 44.0 199.000397 32.0 259.022491 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321888 PEPMASS=360.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 148.9307 Da; putative annotation: N/A; putative formula: CN3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:5363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321888 SCANS=349 73.237297 22.0 79.313202 22.0 79.957199 338.0 80.964996 345.0 132.045593 147.0 139.898407 108.0 183.889008 40.0 212.003006 999.0 213.005798 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321889 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 308.1362 Da; putative annotation: N/A; putative formula: C9H21N6O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321889 SCANS=350 123.0457 21.0 147.044205 14.0 149.024704 34.0 191.0354 112.0 221.117996 21.0 263.130188 46.0 289.109497 31.0 307.119995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321890 PEPMASS=615.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 428.3659 Da; putative annotation: N/A; putative formula: C29H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E7_Bell_pepper:scan:4126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321890 SCANS=351 57.033699 30.0 97.065903 106.0 123.081001 55.0 125.097397 999.0 143.108505 12.0 187.098099 714.0 427.361786 12.0 615.459412 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321891 PEPMASS=281.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Ile (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321891 SCANS=352 82.065399 14.0 129.103806 20.0 130.087204 249.0 182.155594 15.0 199.182098 261.0 243.172195 999.0 245.1604 10.0 245.176605 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321892 PEPMASS=576.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 230.0269 Da; putative annotation: N/A; putative formula: C3H6N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:2072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321892 SCANS=353 78.959099 15.0 96.971001 19.0 211.004303 39.0 229.014496 91.0 346.060913 999.0 478.108795 21.0 576.08429 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321893 PEPMASS=743.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 402.1696 Da; putative annotation: N/A; putative formula: C16H30N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321893 SCANS=354 53.074299 44.0 55.929501 57.0 59.009899 65.0 59.012501 812.0 71.012398 521.0 73.027901 73.0 85.027901 125.0 88.885902 58.0 89.023102 420.0 95.6558 58.0 101.023102 563.0 103.112099 58.0 113.023201 252.0 115.038902 55.0 119.033798 198.0 130.4104 52.0 138.030899 196.0 143.034607 73.0 153.054993 470.0 175.132996 56.0 187.906693 61.0 202.0634 113.0 203.071198 166.0 233.082199 176.0 239.054398 66.0 261.585205 59.0 332.153198 57.0 371.115387 106.0 373.129913 158.0 404.150909 167.0 419.171509 489.0 581.225525 999.0 724.485413 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321894 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096880_n:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321894 SCANS=355 58.549099 113.0 59.012501 784.0 66.808296 113.0 71.012398 892.0 72.748802 116.0 83.607803 117.0 89.023003 999.0 101.022903 192.0 109.027802 214.0 113.022903 200.0 125.023003 446.0 143.361694 128.0 150.094604 149.0 153.017807 185.0 214.043106 126.0 225.076096 222.0 229.552399 140.0 281.516907 124.0 293.066803 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321895 PEPMASS=335.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D3:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321895 SCANS=356 78.959198 68.0 92.025398 21.0 98.956596 12.0 110.984901 13.0 114.9515 16.0 125.035599 77.0 135.031296 999.0 142.946503 16.0 154.945908 11.0 168.9617 11.0 170.941605 18.0 198.936996 30.0 267.073395 566.0 272.060303 10.0 335.065002 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321896 PEPMASS=417.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met2:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321896 SCANS=357 52.480202 68.0 68.439697 85.0 89.807297 72.0 135.044296 138.0 160.841599 115.0 184.440704 78.0 208.532806 78.0 220.462799 173.0 220.487701 209.0 228.986603 86.0 290.300293 83.0 307.060486 220.0 322.084503 667.0 337.108307 999.0 349.071198 82.0 417.064697 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321897 PEPMASS=337.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU077154 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_502:scan:8431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321897 SCANS=358 51.355202 11.0 82.4412 12.0 91.911003 22.0 93.2407 10.0 96.9599 70.0 105.0345 16.0 132.0 11.0 136.037201 11.0 153.071198 33.0 169.066498 19.0 171.045593 25.0 179.049606 14.0 180.057907 84.0 181.066101 158.0 182.037094 98.0 185.060699 64.0 195.046402 25.0 196.053101 37.0 197.060898 200.0 207.045593 26.0 210.032806 125.0 213.056396 70.0 223.0401 12.0 224.048294 98.0 225.032501 16.0 225.055893 999.0 225.079102 23.0 227.034897 89.0 240.042801 60.0 241.050705 398.0 269.016296 24.0 269.045593 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321898 PEPMASS=555.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 296.9926 Da; putative annotation: N/A; putative formula: C8H15N3O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321898 SCANS=359 96.959801 71.0 138.970398 111.0 168.980896 25.0 198.991501 448.0 258.028687 999.0 555.02063 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321899 PEPMASS=539.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 281.0187 Da; putative annotation: N/A; putative formula: C12H3N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321899 SCANS=360 96.959801 72.0 138.970306 133.0 168.980896 25.0 173.462601 20.0 198.991501 518.0 258.017212 20.0 258.028687 999.0 539.04657 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321900 PEPMASS=573.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 383.0659 Da; putative annotation: N/A; putative formula: C13H17N7OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321900 SCANS=361 51.6651 35.0 53.451199 34.0 62.038101 37.0 65.050499 39.0 65.543297 40.0 65.746399 36.0 69.219902 40.0 87.386101 36.0 104.488098 44.0 137.564499 35.0 138.735794 41.0 144.045395 88.0 146.060303 317.0 173.517395 254.0 173.526993 498.0 190.050201 999.0 191.054794 79.0 201.271393 34.0 207.077805 42.0 217.797104 35.0 228.233398 41.0 258.039001 61.0 338.479889 40.0 342.77121 34.0 403.093109 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321901 PEPMASS=587.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE (delta mass: 305.0719 Da; putative annotation: N/A; putative formula: C7H11N7O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_F1-F12_NEG:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321901 SCANS=362 78.166603 11.0 86.2593 11.0 133.015198 25.0 150.041397 999.0 151.044693 14.0 156.317993 10.0 162.216599 11.0 172.0233 23.0 173.520493 223.0 173.529495 38.0 175.911606 11.0 270.342407 12.0 282.07019 20.0 282.083313 800.0 282.101105 17.0 283.086212 90.0 304.065704 94.0 398.057007 12.0 484.887909 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321902 PEPMASS=572.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 360.1063 Da; putative annotation: N/A; putative formula: C18H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321902 SCANS=363 79.956802 895.0 80.964699 487.0 92.050201 42.0 108.021599 26.0 118.0299 11.0 120.0457 16.0 123.044998 22.0 132.045502 215.0 133.049194 18.0 203.001801 19.0 212.002396 999.0 213.005402 94.0 213.998901 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321903 PEPMASS=461.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 249.068 Da; putative annotation: N/A; putative formula: C10H19NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321903 SCANS=364 79.956802 999.0 80.964699 356.0 85.029099 20.0 92.050003 51.0 92.082199 10.0 96.9599 20.0 113.025002 17.0 132.045395 173.0 144.045807 34.0 212.002304 661.0 213.005798 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321904 PEPMASS=655.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 443.0462 Da; putative annotation: N/A; putative formula: C24H13NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321904 SCANS=365 79.956802 325.0 80.9646 260.0 92.050102 19.0 92.083099 15.0 132.045395 99.0 212.002304 999.0 213.005493 84.0 291.959412 48.0 425.011902 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321905 PEPMASS=517.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321905 SCANS=366 72.009003 15.0 89.035599 131.0 115.0149 28.0 132.041504 638.0 158.020706 10.0 175.024902 53.0 175.047195 999.0 175.061203 14.0 191.056198 91.0 202.078796 35.0 517.164612 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321906 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 111.9923 Da; putative annotation: N/A; putative formula: C3N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321906 SCANS=367 59.0131 22.0 71.013199 10.0 75.008202 128.0 89.024002 43.0 96.969299 11.0 101.0242 17.0 117.019203 18.0 119.034798 13.0 135.029694 999.0 136.033005 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321907 PEPMASS=216.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321907 SCANS=368 52.743198 53.0 56.716599 42.0 58.486099 45.0 58.545601 42.0 72.912399 52.0 76.038399 51.0 79.525703 49.0 82.837997 47.0 87.508904 47.0 99.925697 57.0 100.2463 51.0 106.2771 41.0 110.676003 51.0 111.585403 43.0 128.050507 999.0 144.045502 135.0 172.040405 502.0 178.090698 55.0 211.105103 108.0 214.958893 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321908 PEPMASS=701.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU026052 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 394.1824 Da; putative annotation: N/A; putative formula: C14H22N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:6623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321908 SCANS=369 79.957298 42.0 80.965103 15.0 91.9077 13.0 145.029404 15.0 227.071198 133.0 228.042892 54.0 228.980301 29.0 264.01059 17.0 290.996185 28.0 292.005005 23.0 307.02829 999.0 464.188812 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321909 PEPMASS=641.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 370.111 Da; putative annotation: N/A; putative formula: C13H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321909 SCANS=370 121.029602 42.0 124.016701 14.0 139.0401 12.0 152.011597 126.0 165.019394 16.0 173.060898 14.0 191.056198 18.0 202.078796 35.0 225.113403 10.0 238.063599 50.0 253.087097 82.0 256.074188 30.0 271.097595 999.0 271.11319 12.0 271.124298 13.0 433.150604 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321910 PEPMASS=667.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.3508 Da; putative annotation: N/A; putative formula: C31H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321910 SCANS=371 54.510899 73.0 59.012402 498.0 71.012299 571.0 72.647102 108.0 73.903603 88.0 89.023003 999.0 101.023201 181.0 113.0233 161.0 119.033897 193.0 141.906601 96.0 143.033707 106.0 178.602295 98.0 179.055298 280.0 200.508499 113.0 248.156799 108.0 339.199707 102.0 495.815613 105.0 526.656982 126.0 555.345398 114.0 590.221497 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321911 PEPMASS=713.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2113 Da; putative annotation: N/A; putative formula: C38H31OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098432_n:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321911 SCANS=372 53.750401 85.0 56.499802 78.0 58.0812 69.0 59.012299 617.0 60.373798 72.0 64.623497 81.0 66.521797 75.0 70.423103 83.0 71.012398 624.0 85.027496 85.0 89.023003 774.0 90.049599 81.0 101.023102 221.0 106.9104 83.0 113.022697 167.0 119.033302 106.0 131.033493 130.0 149.044006 96.0 153.054504 120.0 157.322495 104.0 165.054901 162.0 171.312805 93.0 172.027695 100.0 175.097198 187.0 181.807404 92.0 235.097504 198.0 271.097107 154.0 272.102386 99.0 281.33429 97.0 371.152191 111.0 401.160889 999.0 551.209595 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321912 PEPMASS=387.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.1659 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E2_NEG:scan:4570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321912 SCANS=373 56.935398 13.0 57.033298 15.0 59.009499 16.0 59.012501 384.0 69.356598 14.0 71.012497 221.0 80.675598 13.0 83.012497 17.0 85.028 30.0 89.023003 170.0 91.038803 24.0 101.023003 108.0 113.023102 75.0 119.033203 72.0 126.407799 14.0 127.111603 14.0 143.033905 30.0 161.044205 25.0 179.054596 96.0 201.112305 120.0 226.674103 16.0 299.293091 14.0 313.238403 305.0 313.272095 23.0 315.881592 14.0 341.10849 999.0 342.112305 21.0 387.114014 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321913 PEPMASS=256.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Esculetin CollisionEnergy:102040 (delta mass: 79.9558 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321913 SCANS=374 63.026501 16.0 89.037598 22.0 91.022499 33.0 92.1661 13.0 105.0355 20.0 107.016998 10.0 109.024399 19.0 121.030502 15.0 133.028793 90.0 135.002594 27.0 149.023697 29.0 177.018799 999.0 178.022202 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321914 PEPMASS=743.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 402.1372 Da; putative annotation: N/A; putative formula: C20H26N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-2-E190_IR002_223:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321914 SCANS=375 52.475101 17.0 58.0042 81.0 59.012199 915.0 59.212898 16.0 60.593899 15.0 65.521202 16.0 71.012199 785.0 72.991997 17.0 73.027901 25.0 83.011803 17.0 85.027901 112.0 87.007103 84.0 87.744499 19.0 89.022797 720.0 95.012299 98.0 101.022903 508.0 113.022797 358.0 119.033501 184.0 131.033295 22.0 143.033798 90.0 161.044403 28.0 179.055695 30.0 257.688812 17.0 321.069305 18.0 341.108612 999.0 370.890015 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321915 PEPMASS=260.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:7:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321915 SCANS=376 85.066498 142.0 87.028 17.0 113.062202 153.0 115.041199 372.0 131.071793 25.0 157.0495 48.0 175.059296 999.0 260.038208 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321916 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 204.0895 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321916 SCANS=377 61.987 65.0 61.989601 13.0 65.316498 11.0 72.007698 129.0 74.0233 133.0 76.661903 12.0 91.801399 44.0 96.652199 13.0 108.758301 12.0 116.049301 444.0 119.227402 13.0 121.725197 12.0 130.064301 16.0 130.086395 21.0 142.064804 118.0 151.945404 16.0 158.577499 13.0 159.091507 122.0 169.133804 12.0 186.054794 22.0 192.928299 38.0 203.061996 22.0 203.081802 999.0 203.101501 19.0 204.086304 20.0 251.693207 14.0 361.000702 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321917 PEPMASS=404.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 209.9218 Da; putative annotation: N/A; putative formula: C2H-2N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321917 SCANS=378 52.305801 14.0 54.6054 10.0 57.433498 11.0 62.1208 12.0 67.942703 10.0 68.170303 11.0 70.210297 11.0 76.104401 14.0 81.208702 12.0 85.5868 11.0 86.8629 12.0 90.992203 12.0 91.878403 12.0 96.696098 11.0 96.9599 40.0 99.8498 14.0 112.459602 11.0 114.721802 12.0 117.796501 11.0 122.964203 45.0 132.961502 30.0 149.122696 13.0 158.940903 999.0 160.937897 457.0 194.917603 298.0 196.914597 282.0 208.175003 44.0 243.931595 16.0 249.281906 11.0 330.005798 14.0 381.317902 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321918 PEPMASS=390.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU128052 CP-457920|1,5-Naphthyridine-3-carboxamide, 6-ethoxy-1,4-dihydro-4-oxo-N-(phenylmethyl)-|N-benzyl-6-ethoxy-4-oxo-1H-1,5-naphthyridine-3-carboxamide (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_504:scan:7460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321918 SCANS=379 160.027802 23.0 161.035797 107.0 176.022797 67.0 189.067001 13.0 293.080414 138.0 294.088501 999.0 322.119904 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321919 PEPMASS=224.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B10_612:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321919 SCANS=380 51.0783 45.0 53.5467 49.0 54.227501 55.0 54.261299 53.0 57.431702 45.0 57.899799 61.0 59.013199 77.0 71.013199 100.0 73.028603 85.0 83.220802 64.0 89.0243 84.0 101.0242 115.0 147.079102 70.0 168.759903 65.0 169.630005 64.0 181.071793 999.0 199.488907 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321920 PEPMASS=216.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 35.7819 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B9_618:scan:2745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321920 SCANS=381 50.9235 25.0 53.7565 27.0 59.013 95.0 71.013298 111.0 73.028801 58.0 73.319504 29.0 82.044502 37.0 88.019096 28.0 89.023804 72.0 90.3601 28.0 99.9254 90.0 101.0242 77.0 109.7117 32.0 116.615997 34.0 116.928299 307.0 136.7668 32.0 181.071701 999.0 181.087708 51.0 199.851105 297.0 216.853394 285.0 217.048203 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321921 PEPMASS=767.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 478.1693 Da; putative annotation: N/A; putative formula: C21H34O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321921 SCANS=382 57.033901 10.0 59.013302 13.0 71.013298 18.0 81.033798 22.0 83.013603 16.0 89.024399 19.0 95.049698 22.0 97.029602 49.0 109.029701 222.0 121.029503 21.0 123.0448 106.0 125.024498 194.0 135.044998 17.0 137.025101 90.0 139.040207 32.0 149.024399 41.0 151.039398 87.0 159.045593 21.0 160.052704 14.0 161.025604 13.0 161.060104 53.0 162.032104 16.0 164.012299 33.0 165.018997 52.0 167.035797 26.0 175.040695 23.0 175.077393 14.0 179.035004 81.0 187.039795 53.0 188.048401 41.0 202.0634 22.0 203.072098 150.0 205.051407 100.0 221.082504 37.0 227.072906 26.0 245.081497 248.0 247.0625 15.0 271.062286 13.0 289.072601 999.0 289.163605 43.0 293.091003 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321922 PEPMASS=342.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.0557 Da; putative annotation: N/A; putative formula: C9H10NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321922 SCANS=383 54.084702 12.0 54.876202 15.0 55.018299 20.0 57.034 18.0 58.005402 130.0 59.008701 33.0 59.013199 838.0 60.016499 153.0 64.958603 16.0 71.013397 914.0 72.016701 277.0 72.992798 122.0 73.0289 21.0 73.996002 31.0 83.013496 35.0 84.016998 31.0 85.029099 134.0 86.0326 68.0 87.008499 76.0 89.0242 999.0 90.027603 260.0 93.192101 21.0 95.013802 37.0 96.017197 25.0 99.529404 18.0 101.024498 300.0 102.027802 134.0 113.024498 192.0 114.027802 133.0 119.035103 297.0 119.043198 32.0 120.038399 153.0 131.034698 42.0 132.037994 19.0 143.034897 64.0 144.038895 61.0 147.035797 20.0 149.0457 47.0 150.049805 18.0 161.046005 72.0 162.048904 63.0 179.056198 407.0 180.059601 315.0 326.706512 19.0 342.11261 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321923 PEPMASS=623.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 282.1615 Da; putative annotation: N/A; putative formula: C19H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321923 SCANS=384 59.012299 999.0 59.150299 318.0 64.598999 301.0 71.012199 688.0 89.022903 488.0 97.028198 485.0 101.0233 549.0 106.050102 381.0 112.984001 599.0 113.022903 406.0 119.033798 557.0 121.028397 847.0 165.055099 593.0 187.097198 556.0 299.164612 784.0 324.285889 426.0 561.096802 488.0 623.273071 641.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321924 PEPMASS=321.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 152.0466 Da; putative annotation: DL-3,4-Dihydroxyphenyl glycol; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:2935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321924 SCANS=385 122.036697 62.0 123.0373 16.0 123.040001 19.0 123.044601 404.0 124.048698 17.0 151.029907 33.0 151.033096 48.0 151.039398 999.0 151.048401 10.0 152.042694 70.0 169.0513 12.0 173.520493 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321925 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.0684 Da; putative annotation: D-Sorbitol; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321925 SCANS=386 55.0182 20.0 59.013 411.0 59.016102 17.0 71.0131 326.0 73.028801 92.0 74.640297 12.0 82.1054 14.0 83.013298 47.0 85.0289 74.0 87.008003 22.0 89.023903 255.0 91.040199 13.0 96.874496 14.0 97.028999 35.0 101.024002 253.0 103.033997 13.0 105.460602 15.0 113.024002 87.0 119.034698 81.0 131.034897 33.0 143.035095 23.0 161.045197 73.0 163.061096 32.0 179.056503 96.0 181.055298 32.0 181.071701 999.0 181.088104 25.0 221.066696 81.0 323.098694 139.0 378.577393 15.0 379.249298 16.0 444.831787 19.0 505.17511 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321926 PEPMASS=295.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0098 Da; putative annotation: MALIC ACID; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:5174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321926 SCANS=387 53.204399 112.0 55.467098 97.0 59.012299 960.0 60.226898 110.0 60.7337 104.0 71.012299 896.0 83.841202 103.0 89.022797 999.0 90.626099 98.0 101.022903 205.0 113.023003 157.0 115.002296 230.0 119.033401 165.0 133.012802 926.0 179.054993 231.0 182.796799 117.0 207.170807 115.0 233.231201 113.0 271.51059 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321927 PEPMASS=274.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Aminoadipic acid - 40.0 eV (delta mass: 114.031 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_C1-C12_NEG:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321927 SCANS=388 96.044998 24.0 98.057297 11.0 98.0606 206.0 112.035698 16.0 112.039803 343.0 113.023697 35.0 113.0439 14.0 114.056099 21.0 114.092499 13.0 116.064697 24.0 116.066803 39.0 116.071098 800.0 117.074303 29.0 126.092598 17.0 131.035202 22.0 142.037903 11.0 142.041595 29.0 142.044495 49.0 142.050293 999.0 142.122894 36.0 143.053604 45.0 150.091797 63.0 160.0504 24.0 160.053696 38.0 160.060806 831.0 160.070297 10.0 161.065399 38.0 168.103607 16.0 173.520294 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321928 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321928 SCANS=389 57.344101 73.0 58.451302 66.0 59.012798 700.0 65.163399 69.0 68.696404 68.0 70.376297 66.0 71.012802 461.0 72.386497 61.0 72.4925 73.0 75.071404 66.0 75.760399 71.0 78.957901 98.0 82.216301 63.0 85.028397 100.0 86.819504 59.0 87.007599 146.0 88.164497 65.0 88.987 94.0 89.0233 511.0 96.021103 66.0 96.968399 118.0 97.602997 65.0 101.023399 364.0 105.431 69.0 113.023201 113.0 118.945999 71.0 119.033798 159.0 125.023201 92.0 127.050102 209.0 128.034103 74.0 143.033997 108.0 145.060806 999.0 161.044601 270.0 164.615601 80.0 179.055206 401.0 196.4646 73.0 200.765106 72.0 203.019608 80.0 207.283005 69.0 217.576294 264.0 240.859406 79.0 247.825897 77.0 270.917297 74.0 272.629211 78.0 295.437805 74.0 300.33551 68.0 310.149506 83.0 314.598206 68.0 341.108093 441.0 356.646088 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321929 PEPMASS=399.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamic acid (delta mass: 211.0453 Da; putative annotation: N/A; putative formula: C5H5N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321929 SCANS=390 52.543499 10.0 59.013401 25.0 68.6959 12.0 74.277702 10.0 77.9916 12.0 79.5494 11.0 102.055901 29.0 109.974098 11.0 126.0569 12.0 128.0354 156.0 144.066696 35.0 170.045593 134.0 184.770996 12.0 188.042892 18.0 188.056305 999.0 210.038498 151.0 399.094086 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321930 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 172.0739 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321930 SCANS=391 57.033798 411.0 59.013199 588.0 64.764297 168.0 67.415199 142.0 70.061401 146.0 71.013298 597.0 74.681999 155.0 74.940804 138.0 89.0243 984.0 98.918198 177.0 99.045097 422.0 101.024597 274.0 113.024803 180.0 127.076698 885.0 131.071503 383.0 142.962997 214.0 146.011093 180.0 171.066498 999.0 179.057297 259.0 185.091995 166.0 270.23349 177.0 323.903412 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321931 PEPMASS=230.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Aspartic acid (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321931 SCANS=392 70.028801 12.0 71.013802 34.0 78.959 114.0 88.040604 444.0 96.968597 36.0 114.019096 30.0 115.0037 164.0 131.632797 16.0 132.030396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321932 PEPMASS=357.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 97.9785 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321932 SCANS=393 78.959198 120.0 96.970398 75.0 127.051498 17.0 138.981598 15.0 145.062103 87.0 241.013596 14.0 241.082001 15.0 259.023804 999.0 357.072906 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321933 PEPMASS=356.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 97.9448 Da; putative annotation: N/A; putative formula: C3H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321933 SCANS=394 78.959099 67.0 96.965698 861.0 98.072403 14.0 112.987801 49.0 138.978806 68.0 168.995102 73.0 199.002396 120.0 223.005203 43.0 247.0513 46.0 259.023895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321934 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 249.1362 Da; putative annotation: N/A; putative formula: C14H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C6:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321934 SCANS=395 59.0131 556.0 59.827202 148.0 60.155102 120.0 61.115898 125.0 71.013199 727.0 72.6502 112.0 89.023903 999.0 100.862099 170.0 101.024002 277.0 110.7948 152.0 113.024498 195.0 119.034698 257.0 125.097 407.0 153.0923 234.0 169.087296 330.0 170.090698 332.0 179.057297 201.0 214.2621 175.0 238.840393 169.0 385.189789 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321935 PEPMASS=227.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 46.0569 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321935 SCANS=396 59.012798 99.0 61.9874 52.0 65.5121 33.0 67.2258 43.0 71.013 38.0 72.992104 48.0 85.039703 290.0 87.055397 143.0 89.023499 66.0 101.023399 87.0 113.034599 96.0 120.730698 38.0 130.0867 89.0 139.111801 90.0 181.071106 999.0 183.055603 871.0 183.092407 295.0 183.113998 255.0 183.138794 134.0 184.059296 47.0 184.076797 56.0 184.134506 46.0 199.181305 459.0 204.323196 32.0 209.119202 78.0 227.083298 196.0 227.104004 182.0 227.129593 412.0 227.179092 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321936 PEPMASS=425.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 84.0218 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321936 SCANS=397 53.4748 221.0 59.012699 999.0 61.987301 269.0 62.4841 214.0 64.624702 227.0 71.012802 905.0 73.028297 453.0 83.012802 302.0 89.0233 941.0 101.023102 606.0 102.775299 254.0 111.0075 771.0 113.022797 370.0 119.033798 353.0 128.034103 575.0 170.117203 259.0 175.569901 215.0 183.285797 290.0 189.600403 210.0 190.215302 280.0 201.898102 221.0 221.091599 437.0 237.3125 208.0 238.083206 255.0 260.046509 232.0 282.794006 250.0 292.458801 255.0 425.184692 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321937 PEPMASS=188.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 44.0145 Da; putative annotation: N/A; putative formula: C2H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321937 SCANS=398 65.997398 23.0 65.997902 34.0 65.998398 32.0 74.023102 30.0 74.023697 56.0 74.0243 79.0 74.024902 68.0 74.025497 41.0 79.956001 33.0 79.956596 55.0 79.957298 63.0 79.958 45.0 79.958702 24.0 98.023399 24.0 98.0243 36.0 98.0252 35.0 98.026199 22.0 108.043297 22.0 108.044296 41.0 108.045403 60.0 108.046501 53.0 108.047501 32.0 114.055603 32.0 114.056801 30.0 116.049896 26.0 116.051102 27.0 142.049301 24.0 142.050903 30.0 142.052505 22.0 144.038605 35.0 144.040298 119.0 144.041901 388.0 144.043503 711.0 144.045197 999.0 144.046799 858.0 144.048401 521.0 144.050095 209.0 144.051697 57.0 159.032104 21.0 188.033493 22.0 188.035904 26.0 188.050598 42.0 188.052994 70.0 188.055496 86.0 188.057907 64.0 188.060394 37.0 188.089493 30.0 188.091904 45.0 188.094406 41.0 188.096802 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321938 PEPMASS=517.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 259.0367 Da; putative annotation: N/A; putative formula: C9H14N3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321938 SCANS=399 96.959801 72.0 138.970398 111.0 168.981003 25.0 198.991501 438.0 258.028687 999.0 258.041199 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321939 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:3878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321939 SCANS=400 50.188202 180.0 55.962002 231.0 59.013199 514.0 59.0238 192.0 63.5975 226.0 64.133003 227.0 70.423897 228.0 71.0131 327.0 74.143898 238.0 81.5765 237.0 86.1558 218.0 87.0084 279.0 89.024002 810.0 101.0242 429.0 107.311996 256.0 113.024498 736.0 115.370697 236.0 116.771599 261.0 119.034897 456.0 123.171799 262.0 132.673599 225.0 144.216599 265.0 155.208893 208.0 160.267807 239.0 162.181503 265.0 179.056305 405.0 206.141998 245.0 224.689697 241.0 341.109009 999.0 341.880615 294.0 367.248688 274.0 367.352295 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321940 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 342.1469 Da; putative annotation: N/A; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098496_n:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321940 SCANS=401 59.012402 796.0 68.959297 55.0 71.012398 618.0 77.942299 62.0 82.767197 68.0 83.012398 115.0 83.048698 67.0 86.006401 63.0 87.006897 72.0 89.022903 999.0 101.022797 216.0 111.7584 62.0 112.984398 103.0 113.022903 195.0 118.573601 59.0 119.033897 98.0 121.028 84.0 123.496803 56.0 130.529495 62.0 131.033997 86.0 143.105698 63.0 144.558701 72.0 149.044907 100.0 160.103394 60.0 168.842499 64.0 187.095993 77.0 189.091202 195.0 207.064697 112.0 220.073502 152.0 225.113602 90.0 235.097702 228.0 293.081696 82.0 295.134186 205.0 311.094513 92.0 313.071808 74.0 313.145294 212.0 326.116211 176.0 332.780487 66.0 341.139709 160.0 345.900513 79.0 356.128113 70.0 357.135315 85.0 358.138794 162.0 359.106903 97.0 359.144501 203.0 371.150391 791.0 446.536102 79.0 475.197205 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321941 PEPMASS=109.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321941 SCANS=402 50.002499 56.0 58.028702 88.0 64.018097 24.0 65.013397 41.0 67.029099 999.0 68.0131 110.0 79.029099 46.0 81.044601 11.0 81.992302 23.0 82.028702 286.0 109.003502 14.0 109.028397 26.0 109.039703 779.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321942 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 171.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S058:scan:7120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321942 SCANS=403 104.052498 236.0 107.049004 184.0 108.056 114.0 109.037697 115.0 113.025002 493.0 131.037903 283.0 132.046097 999.0 141.003204 164.0 175.023407 399.0 297.09549 189.0 298.128906 190.0 299.078613 95.0 302.086487 191.0 302.973602 191.0 303.082214 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321943 PEPMASS=412.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 206.0431 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0169_1:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321943 SCANS=404 51.521099 11.0 58.0285 26.0 70.028603 20.0 91.0541 21.0 147.044098 60.0 164.070801 340.0 206.081802 999.0 207.085098 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321944 PEPMASS=435.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 229.0706 Da; putative annotation: N/A; putative formula: C9H15N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0169_2:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321944 SCANS=405 51.519798 11.0 58.028599 27.0 70.028503 34.0 91.054001 19.0 111.0075 11.0 147.044006 71.0 164.070694 356.0 191.0186 16.0 206.081604 999.0 207.085007 51.0 435.153687 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321945 PEPMASS=695.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 504.1688 Da; putative annotation: N/A; putative formula: C24H32N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321945 SCANS=406 85.029404 15.0 87.008698 26.0 111.008698 200.0 129.019394 19.0 173.009201 24.0 191.019608 999.0 191.029694 11.0 191.0354 18.0 191.055801 18.0 202.078796 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321946 PEPMASS=434.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 175.0585 Da; putative annotation: N/A; putative formula: C7H14NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321946 SCANS=407 78.960297 60.0 88.040497 14.0 96.972099 358.0 130.057098 14.0 138.984894 50.0 156.035202 15.0 168.992599 70.0 174.045395 212.0 199.007507 70.0 223.012299 13.0 241.013397 60.0 258.206299 12.0 259.028992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321947 PEPMASS=342.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 47.0087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321947 SCANS=408 83.049698 825.0 84.053001 82.0 93.034103 24.0 95.049797 13.0 109.029297 14.0 189.091904 999.0 190.095306 271.0 191.098297 21.0 201.113007 10.0 209.118103 11.0 295.133789 204.0 296.137085 95.0 297.140106 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321948 PEPMASS=480.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dCMP CollisionEnergy:102040 (delta mass: 173.9652 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_F:scan:3666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321948 SCANS=409 59.012299 21.0 63.647099 18.0 71.479103 17.0 71.641502 16.0 77.976196 17.0 78.957497 999.0 78.961899 40.0 83.620102 18.0 96.968201 355.0 110.034401 141.0 117.687202 19.0 119.0158 87.0 119.532501 18.0 127.145103 21.0 133.968506 21.0 135.609497 18.0 176.994797 179.0 195.0056 490.0 263.044312 32.0 306.049896 938.0 307.055206 41.0 428.515991 24.0 461.290894 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321949 PEPMASS=834.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 493.1641 Da; putative annotation: N/A; putative formula: C22H31N5O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321949 SCANS=410 59.012402 80.0 68.490898 12.0 71.012299 69.0 89.022903 202.0 101.022903 74.0 113.023003 74.0 119.033501 123.0 131.033707 19.0 133.014099 35.0 143.0336 55.0 149.044296 18.0 150.040894 996.0 161.044296 64.0 179.054993 277.0 341.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321950 PEPMASS=849.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoquercitin (delta mass: 386.1196 Da; putative annotation: N/A; putative formula: C22H26S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321950 SCANS=411 125.0242 19.0 148.731796 11.0 148.751602 36.0 151.002899 18.0 173.534805 27.0 173.553406 17.0 178.997894 14.0 255.029297 14.0 271.025085 37.0 300.027313 496.0 300.065887 22.0 301.034607 228.0 316.022095 209.0 317.028809 52.0 407.079193 12.0 463.088013 999.0 464.0914 81.0 547.870117 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321951 PEPMASS=953.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 506.216 Da; putative annotation: N/A; putative formula: C27H38O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321951 SCANS=412 151.002899 29.0 169.013397 19.0 173.544998 84.0 178.998093 25.0 255.029297 47.0 271.0242 52.0 284.031708 53.0 300.026886 525.0 301.034302 471.0 302.037598 22.0 447.092407 999.0 448.095795 81.0 953.115479 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321952 PEPMASS=1007.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (delta mass: 504.3452 Da; putative annotation: N/A; putative formula: C30H48O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:11351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321952 SCANS=413 409.309814 42.0 421.307587 14.0 441.336212 33.0 453.300415 17.0 457.32901 12.0 485.325409 46.0 503.336304 999.0 504.3396 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321953 PEPMASS=524.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 312.0777 Da; putative annotation: N/A; putative formula: C15H13N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321953 SCANS=414 79.953697 18.0 79.9543 35.0 79.955002 125.0 79.955704 404.0 79.956398 726.0 79.9571 999.0 79.957703 834.0 79.958397 501.0 79.959099 193.0 79.959801 55.0 79.960403 20.0 79.961098 17.0 80.962502 26.0 80.963203 94.0 80.963898 204.0 80.9646 323.0 80.965302 338.0 80.966003 224.0 80.966698 113.0 80.9673 33.0 92.050102 23.0 92.051003 22.0 120.045403 18.0 122.024498 20.0 122.025803 16.0 131.037201 19.0 131.038605 19.0 132.041199 27.0 132.042603 78.0 132.044098 131.0 132.045502 165.0 132.046997 124.0 132.048401 71.0 132.049896 23.0 165.0392 16.0 165.041199 27.0 165.043198 35.0 165.045197 27.0 165.047195 15.0 211.991699 42.0 211.994598 155.0 211.997604 348.0 212.000504 556.0 212.003403 596.0 212.006302 401.0 212.009293 207.0 212.012207 62.0 212.015106 20.0 260.020508 17.0 260.024414 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321954 PEPMASS=849.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one (delta mass: 558.1502 Da; putative annotation: N/A; putative formula: C35H26O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321954 SCANS=415 113.025703 126.0 121.065201 27.0 123.044403 28.0 149.025208 15.0 165.055206 999.0 166.058395 106.0 177.056 87.0 178.057098 14.0 291.087402 213.0 292.093903 54.0 293.094086 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321955 PEPMASS=1059.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 450.1122 Da; putative annotation: N/A; putative formula: C16H22N2O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_RC4_01_2981:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321955 SCANS=416 99.045197 36.0 113.028397 18.0 135.044693 15.0 151.004501 37.0 177.020203 19.0 179.002396 25.0 211.033707 11.0 243.026093 12.0 254.025894 23.0 255.030197 23.0 255.069901 23.0 270.554993 13.0 271.024994 144.0 272.036591 44.0 299.874512 12.0 300.029114 671.0 301.034485 366.0 302.897705 23.0 325.602814 25.0 326.819611 17.0 354.20929 16.0 609.148071 999.0 610.154419 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321956 PEPMASS=765.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 383.1046 Da; putative annotation: N/A; putative formula: C10H21N7O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3056:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321956 SCANS=417 121.028702 10.0 122.022903 52.0 136.038193 30.0 151.026199 40.0 163.049301 35.0 166.014603 10.0 191.079803 31.0 215.079803 13.0 217.0242 10.0 219.076508 239.0 241.061401 38.0 245.055893 45.0 338.112793 53.0 382.104095 999.0 383.109589 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321957 PEPMASS=331.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valylphenylalanine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:2_b2t1_blank:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321957 SCANS=418 91.054199 14.0 115.0867 617.0 147.044296 177.0 164.070908 114.0 219.150101 54.0 263.140106 999.0 303.120209 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321958 PEPMASS=653.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 327.0961 Da; putative annotation: N/A; putative formula: C17H18N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321958 SCANS=419 59.013599 72.0 71.013702 23.0 75.008698 59.0 85.029404 177.0 87.008499 19.0 89.024399 12.0 95.013802 70.0 99.008698 86.0 103.0037 74.0 113.024399 999.0 115.003502 19.0 117.019203 50.0 129.019394 39.0 150.055801 252.0 157.014099 32.0 175.024704 399.0 308.077789 15.0 326.088196 760.0 326.118195 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321959 PEPMASS=608.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 282.0971 Da; putative annotation: N/A; putative formula: C4H14N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321959 SCANS=420 59.013599 69.0 71.013702 25.0 75.008698 50.0 85.029404 157.0 87.008499 18.0 89.0243 13.0 92.064499 12.0 95.013802 71.0 99.008698 85.0 103.0037 77.0 113.024399 999.0 115.003601 19.0 117.019402 53.0 129.019104 33.0 150.043701 10.0 150.055893 239.0 157.014404 32.0 175.024704 406.0 308.076691 18.0 326.088409 732.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321960 PEPMASS=405.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 214.0971 Da; putative annotation: N/A; putative formula: C10H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321960 SCANS=421 85.028503 60.0 87.007698 80.0 111.007797 551.0 125.008598 10.0 129.018402 43.0 168.998596 25.0 173.008698 33.0 191.018997 999.0 196.993393 40.0 216.849396 12.0 405.029205 14.0 405.116302 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321961 PEPMASS=514.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine monophosphate (delta mass: 168.027 Da; putative annotation: N/A; putative formula: C4H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321961 SCANS=422 56.5177 23.0 78.958 500.0 84.643204 23.0 88.686996 25.0 89.136101 27.0 95.221497 27.0 96.968498 164.0 106.241501 30.0 115.247002 25.0 134.045807 127.0 142.562698 25.0 148.058395 30.0 148.395401 25.0 167.020493 61.0 171.005402 28.0 192.734497 27.0 211.000702 979.0 211.452393 28.0 264.589996 26.0 346.055206 999.0 365.882812 28.0 419.883698 28.0 435.476715 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321962 PEPMASS=538.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 347.0636 Da; putative annotation: N/A; putative formula: C10H14N5O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321962 SCANS=423 59.5243 23.0 59.605202 19.0 72.013802 19.0 78.957901 63.0 85.028503 54.0 87.007698 90.0 92.790497 21.0 95.7323 20.0 96.968597 25.0 102.670998 20.0 111.007698 546.0 113.034302 20.0 129.018204 27.0 134.046494 30.0 147.487 21.0 147.846802 21.0 162.224197 20.0 173.008698 37.0 178.478394 21.0 181.070602 19.0 191.019104 999.0 208.699799 22.0 211.000595 110.0 217.9832 42.0 295.005615 24.0 303.502197 46.0 346.055511 95.0 348.287109 21.0 456.081909 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321963 PEPMASS=315.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-aspartic acid (delta mass: 169.0357 Da; putative annotation: N/A; putative formula: C11H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_F:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321963 SCANS=424 71.012398 20.0 102.054703 100.0 115.002403 223.0 128.034195 12.0 146.044907 999.0 147.048492 24.0 168.026993 17.0 186.025101 105.0 255.047104 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321964 PEPMASS=489.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kuwanon C (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321964 SCANS=425 109.028 137.0 121.028099 66.0 124.015099 10.0 148.955505 35.0 149.096497 11.0 193.086105 147.0 201.018707 12.0 216.943695 23.0 219.065704 37.0 227.070999 48.0 230.058304 14.0 243.066101 16.0 283.0242 26.0 284.931793 12.0 297.040314 54.0 299.128601 827.0 309.040192 136.0 311.12851 91.0 319.021698 27.0 352.095612 40.0 421.165497 999.0 443.147308 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321965 PEPMASS=568.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 226.2293 Da; putative annotation: N/A; putative formula: C15H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321965 SCANS=426 57.0331 41.0 58.028301 33.0 59.012299 60.0 84.0439 729.0 100.038902 155.0 239.237503 202.0 266.248413 21.0 268.264587 21.0 294.279907 233.0 300.290588 59.0 310.274994 273.0 324.29071 28.0 342.301086 999.0 356.317108 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321966 PEPMASS=514.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 302.0635 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321966 SCANS=427 51.230301 21.0 62.367699 23.0 62.695999 24.0 68.962502 24.0 71.704903 23.0 79.955704 365.0 80.9636 332.0 130.384598 25.0 132.044205 121.0 132.186493 26.0 185.428101 28.0 211.986298 21.0 212.001602 999.0 212.0224 51.0 257.076202 28.0 372.845306 31.0 423.93869 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321967 PEPMASS=559.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 347.0627 Da; putative annotation: N/A; putative formula: C20H15NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321967 SCANS=428 52.050499 19.0 58.2108 20.0 58.409199 18.0 79.955902 381.0 80.963699 322.0 132.044403 98.0 210.449997 24.0 212.001801 999.0 407.182312 29.0 478.059387 27.0 498.041687 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321968 PEPMASS=371.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 162.0319 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321968 SCANS=429 51.767502 22.0 57.032902 35.0 59.012199 50.0 59.0313 27.0 64.971603 23.0 71.012199 41.0 85.028 798.0 111.0075 31.0 129.0177 71.0 133.012604 38.0 147.028793 48.0 157.153 32.0 162.510605 27.0 166.105301 30.0 173.009399 26.0 179.033798 36.0 191.018997 482.0 209.0298 999.0 335.010803 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321969 PEPMASS=318.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salbutamol (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D152_NEG:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321969 SCANS=430 59.115898 12.0 63.056801 12.0 71.2938 13.0 79.956802 17.0 80.964798 20.0 96.956001 23.0 96.959602 462.0 108.6026 15.0 123.044197 17.0 154.798996 13.0 163.063202 67.0 173.472702 14.0 174.127808 15.0 176.928406 13.0 177.1651 14.0 190.122894 105.0 202.123199 26.0 203.001099 31.0 208.310303 14.0 218.117706 583.0 218.1297 28.0 220.133408 574.0 234.584702 12.0 238.143799 432.0 249.748306 13.0 258.080688 15.0 318.100403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321970 PEPMASS=318.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_177NEG:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321970 SCANS=431 62.258301 53.0 104.916702 64.0 111.117996 65.0 133.016602 100.0 150.043503 999.0 191.651505 56.0 194.206406 60.0 204.555298 62.0 221.843704 113.0 282.087189 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321971 PEPMASS=672.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 460.0745 Da; putative annotation: N/A; putative formula: C18H20N8O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000:scan:125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321971 SCANS=432 79.957397 927.0 80.965202 536.0 91.867599 18.0 92.050598 54.0 132.045502 256.0 212.002304 999.0 213.005707 83.0 291.958588 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321972 PEPMASS=375.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:205060 (delta mass: 184.0346 Da; putative annotation: N/A; putative formula: C12H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321972 SCANS=433 57.033901 13.0 59.0131 19.0 71.013298 56.0 83.050003 10.0 85.029198 242.0 87.008499 34.0 93.034401 37.0 95.013603 20.0 109.029503 14.0 111.044998 18.0 113.024498 125.0 127.040001 44.0 173.045395 26.0 191.056107 999.0 285.059296 167.0 327.070496 96.0 357.07959 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321973 PEPMASS=630.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-AMP (delta mass: 284.0705 Da; putative annotation: N/A; putative formula: C10H8N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:3723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321973 SCANS=434 66.106102 30.0 78.957298 162.0 85.553802 24.0 96.968102 40.0 113.906197 28.0 114.989197 30.0 121.096802 30.0 121.851997 32.0 134.045395 131.0 143.540405 26.0 151.024506 63.0 210.999405 999.0 211.022202 52.0 254.576096 30.0 281.422699 32.0 283.066315 80.0 285.455292 25.0 346.052704 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321974 PEPMASS=625.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 284.2351 Da; putative annotation: N/A; putative formula: C17H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:13383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321974 SCANS=435 55.3391 41.0 56.085899 45.0 57.213799 38.0 59.013 410.0 59.280201 40.0 60.196201 43.0 61.987598 38.0 65.964996 50.0 69.967598 37.0 71.0131 401.0 79.685303 41.0 83.693901 43.0 85.015503 45.0 85.028801 54.0 89.023903 485.0 89.079201 47.0 89.147903 44.0 91.913002 88.0 100.933403 75.0 101.024101 249.0 104.0392 39.0 111.588699 53.0 112.418404 43.0 112.985497 61.0 113.024399 208.0 114.0327 42.0 115.920502 264.0 118.638 46.0 119.034798 344.0 130.943893 321.0 133.545807 47.0 139.7332 46.0 143.034805 88.0 152.995804 64.0 161.045502 85.0 166.0495 49.0 179.056198 168.0 211.624405 46.0 255.232803 999.0 256.236389 150.0 262.287415 58.0 269.249512 106.0 323.098907 139.0 327.278198 46.0 334.942688 52.0 336.394287 49.0 341.1091 244.0 374.370514 53.0 398.295197 57.0 552.56012 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321975 PEPMASS=478.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 287.0861 Da; putative annotation: N/A; putative formula: C19H14NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321975 SCANS=436 71.013397 12.0 85.029297 114.0 87.008598 16.0 93.0345 32.0 111.045303 14.0 127.040199 30.0 173.045197 15.0 191.056305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321976 PEPMASS=296.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lauric isopropanolamide (delta mass: 40.0121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C11_349:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321976 SCANS=437 52.933102 20.0 74.492599 27.0 74.915298 21.0 95.1604 23.0 97.040604 21.0 98.008904 28.0 111.7229 23.0 148.245895 27.0 150.938904 26.0 198.185898 47.0 212.201797 61.0 216.733902 30.0 238.217499 42.0 240.198196 43.0 246.3927 28.0 254.213303 122.0 256.22821 999.0 284.665405 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321977 PEPMASS=490.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 43.0062 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G3:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321977 SCANS=438 51.137699 15.0 51.791801 15.0 59.013199 405.0 61.023201 18.0 63.890099 15.0 71.013298 402.0 73.029099 103.0 78.686996 17.0 82.098999 17.0 84.419403 17.0 85.029503 51.0 89.024002 999.0 96.520798 18.0 99.008499 148.0 101.0242 436.0 113.024399 182.0 113.030197 16.0 119.034897 160.0 125.024902 35.0 131.035004 191.0 143.0354 34.0 149.045502 466.0 161.046295 43.0 179.0569 40.0 191.056305 115.0 221.066895 21.0 251.078201 26.0 315.183685 37.0 357.082794 19.0 447.224091 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321978 PEPMASS=352.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S2:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321978 SCANS=439 59.012199 32.0 69.222702 13.0 71.012199 12.0 89.022797 13.0 101.022797 10.0 144.044098 96.0 146.059906 338.0 172.039307 136.0 189.963699 14.0 190.050095 999.0 191.053894 56.0 351.130188 23.0 352.103088 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321979 PEPMASS=378.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 37.5311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000796:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321979 SCANS=440 59.011398 18.0 59.0131 35.0 66.206596 42.0 71.013298 18.0 89.020897 18.0 89.023697 78.0 101.024002 23.0 113.023903 18.0 119.034798 54.0 131.034302 11.0 143.034897 32.0 161.044998 35.0 179.054794 205.0 180.058807 46.0 199.019196 18.0 215.032104 60.0 216.035904 55.0 217.028595 176.0 297.154602 13.0 341.108307 999.0 342.111389 490.0 343.112793 93.0 378.089386 242.0 378.277496 14.0 378.30191 21.0 379.081299 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321980 PEPMASS=409.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 205.0742 Da; putative annotation: N/A; putative formula: C11H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:27:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321980 SCANS=441 72.993401 35.0 116.051598 59.0 128.051102 20.0 130.066498 21.0 132.0457 12.0 142.065796 51.0 144.045105 17.0 158.059998 169.0 186.054306 95.0 204.065399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321981 PEPMASS=392.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 188.1053 Da; putative annotation: N/A; putative formula: C4H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:3503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321981 SCANS=442 72.993401 36.0 116.051697 55.0 128.051102 23.0 130.066605 25.0 132.045807 13.0 142.065903 50.0 144.045105 16.0 158.060104 179.0 186.054398 91.0 204.065598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321982 PEPMASS=711.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380320-01_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, (5aS,9R,9aR)- (delta mass: 250.157 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8201:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321982 SCANS=443 180.045303 12.0 191.035294 117.0 207.066696 11.0 238.050705 16.0 248.983597 11.0 329.138794 49.0 385.171814 27.0 389.195099 23.0 403.176788 18.0 417.224915 21.0 417.26001 11.0 443.203003 25.0 461.218811 999.0 462.216095 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321983 PEPMASS=599.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 412.3707 Da; putative annotation: N/A; putative formula: C29H48O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C2_Mango_Mango1:scan:4701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321983 SCANS=444 57.034 29.0 97.065697 110.0 123.0821 53.0 125.097198 999.0 143.108093 10.0 187.097794 780.0 599.469299 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321984 PEPMASS=265.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Aspartic acid (delta mass: 133.0375 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321984 SCANS=445 71.013496 56.0 72.008698 13.0 88.040298 444.0 114.019997 37.0 115.002602 174.0 132.0298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321985 PEPMASS=530.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 224.0692 Da; putative annotation: N/A; putative formula: C4H12N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321985 SCANS=446 66.258698 15.0 66.259201 24.0 66.259697 23.0 66.260201 15.0 128.0345 18.0 128.035797 19.0 143.044296 17.0 143.045898 22.0 143.047501 18.0 160.005402 13.0 160.007401 17.0 160.009293 13.0 177.034698 13.0 254.069794 20.0 254.0737 37.0 254.077499 52.0 254.081406 45.0 254.085205 27.0 272.076813 28.0 272.081085 73.0 272.085388 121.0 272.0896 144.0 272.093903 104.0 272.098114 58.0 272.102386 18.0 288.0578 28.0 288.062408 46.0 288.067108 53.0 288.071686 37.0 288.076385 20.0 306.047211 20.0 306.052307 22.0 306.057404 61.0 306.0625 221.0 306.067596 535.0 306.072601 876.0 306.077698 999.0 306.082794 701.0 306.087891 377.0 306.092987 115.0 306.097992 34.0 306.103088 21.0 306.108185 16.0 307.070801 25.0 307.075897 40.0 307.080994 46.0 307.08609 32.0 307.091187 17.0 530.135681 15.0 530.147278 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321986 PEPMASS=451.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Catechin (delta mass: 162.0549 Da; putative annotation: N/A; putative formula: H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321986 SCANS=447 57.215302 35.0 65.556099 42.0 70.331902 34.0 85.193298 34.0 96.006302 34.0 109.030296 65.0 125.024803 52.0 126.590698 38.0 127.173103 33.0 137.025101 51.0 179.037201 55.0 209.538605 31.0 213.731201 34.0 225.065903 116.0 245.084 194.0 286.891693 58.0 289.073486 999.0 289.115204 53.0 313.072205 43.0 315.074005 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321987 PEPMASS=469.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 294.1299 Da; putative annotation: N/A; putative formula: C9H14N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321987 SCANS=448 85.069397 26.0 89.027603 10.0 113.059601 57.0 115.039803 157.0 131.073105 24.0 157.050095 39.0 174.501907 14.0 175.060806 999.0 266.010712 11.0 293.11319 19.0 333.081512 54.0 378.085297 11.0 379.074707 14.0 381.147003 19.0 431.147888 21.0 469.182404 54.0 469.254211 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321988 PEPMASS=920.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 614.168 Da; putative annotation: N/A; putative formula: C30H27N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321988 SCANS=449 128.034393 101.0 143.044693 148.0 146.044296 16.0 160.005798 86.0 177.033203 44.0 179.044907 45.0 185.055603 18.0 197.055801 19.0 210.086304 51.0 254.077606 162.0 255.082993 12.0 272.087494 274.0 273.090515 16.0 288.066193 91.0 306.078491 999.0 307.081085 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321989 PEPMASS=328.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 173.9646 Da; putative annotation: N/A; putative formula: CH2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_19_EMR_04_60_TC_Hilic_neg-EMR_04_60_TC:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321989 SCANS=450 93.045502 56.0 108.057297 12.0 110.0728 30.0 136.0504 26.0 137.035904 78.0 154.0625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321990 PEPMASS=274.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:11026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321990 SCANS=451 51.0387 29.0 116.054802 32.0 144.042999 138.0 144.873306 12.0 145.051804 60.0 157.048492 25.0 173.048798 217.0 173.061005 40.0 174.053207 126.0 183.968704 14.0 184.045898 82.0 185.050003 14.0 186.054001 999.0 187.060104 274.0 200.065796 57.0 230.093506 30.0 230.115906 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321991 PEPMASS=645.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 323.0506 Da; putative annotation: N/A; putative formula: C12H21NOS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_H1-H12_NEG:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321991 SCANS=452 78.9562 23.0 78.958603 487.0 96.965897 21.0 96.969101 408.0 110.036003 16.0 138.979507 52.0 150.979401 34.0 173.521698 66.0 181.061203 26.0 192.991394 16.0 211.000504 80.0 279.038208 67.0 322.012909 27.0 322.04361 999.0 323.046997 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321992 PEPMASS=459.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of pantothenic acid CollisionEnergy:102040 (delta mass: 241.0929 Da; putative annotation: N/A; putative formula: C15H15NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321992 SCANS=453 59.013199 19.0 71.013298 135.0 71.049797 122.0 85.192497 10.0 86.162498 11.0 88.040199 999.0 89.043602 18.0 92.043503 24.0 99.045197 42.0 114.044403 12.0 116.059898 27.0 116.916901 11.0 129.040298 19.0 129.909103 29.0 132.568695 11.0 138.003204 43.0 146.068497 389.0 171.695007 11.0 218.076096 13.0 218.097702 527.0 219.101196 36.0 240.081299 37.0 271.01651 13.0 288.863098 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321993 PEPMASS=386.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 242.077 Da; putative annotation: N/A; putative formula: C8H14N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321993 SCANS=454 51.302799 11.0 59.013199 118.0 71.013199 30.0 76.151604 13.0 85.028801 13.0 89.024002 28.0 91.102402 13.0 92.043098 76.0 97.943199 14.0 98.474998 14.0 100.076797 50.0 101.021698 30.0 111.103203 13.0 116.059601 27.0 126.040901 22.0 144.052902 999.0 145.056503 44.0 163.048996 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321994 PEPMASS=588.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 376.1378 Da; putative annotation: N/A; putative formula: C17H28O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321994 SCANS=455 79.956802 748.0 80.9646 435.0 92.050201 38.0 132.045395 184.0 133.049103 15.0 212.002304 999.0 213.005402 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321995 PEPMASS=685.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 473.1465 Da; putative annotation: N/A; putative formula: C21H24N5O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321995 SCANS=456 79.956802 299.0 80.9646 259.0 92.050201 16.0 92.083 13.0 132.045395 88.0 212.002304 999.0 213.005402 87.0 213.998596 11.0 291.959106 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321996 PEPMASS=353.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 162.0875 Da; putative annotation: N/A; putative formula: C11H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321996 SCANS=457 85.029198 104.0 87.0084 22.0 93.034401 36.0 111.045303 16.0 127.040199 29.0 133.029602 13.0 135.045105 51.0 161.024399 24.0 173.045105 18.0 179.034698 32.0 191.056107 999.0 353.088104 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321997 PEPMASS=354.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 163.0348 Da; putative annotation: N/A; putative formula: C3H9N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321997 SCANS=458 59.013199 49.0 71.013397 70.0 75.012398 81.0 85.029198 157.0 86.032501 45.0 87.0084 34.0 89.024002 75.0 93.034401 46.0 94.037903 33.0 99.0448 10.0 101.024101 27.0 109.029701 14.0 111.045097 17.0 112.048698 13.0 113.0243 20.0 119.034798 23.0 127.040199 39.0 127.077599 16.0 128.043701 13.0 135.045502 50.0 136.048203 53.0 156.075394 243.0 162.027802 14.0 173.0457 15.0 174.048599 20.0 174.098907 486.0 179.034393 29.0 179.056 18.0 180.038498 32.0 191.056107 999.0 192.059494 751.0 354.091003 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321998 PEPMASS=558.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU033255 Novaluron|N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321998 SCANS=459 68.995399 50.0 73.008003 16.0 80.964996 22.0 82.9608 21.0 84.990501 999.0 93.014503 254.0 113.020798 159.0 140.998596 35.0 165.993607 53.0 208.667206 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017321999 PEPMASS=521.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU042753 Thalidomide (delta mass: 264.0408 Da; putative annotation: N/A; putative formula: C10H17O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:7409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017321999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017321999 SCANS=460 50.389 17.0 65.998001 17.0 76.625198 18.0 86.674004 22.0 91.909798 29.0 92.014 19.0 93.034599 32.0 94.029701 609.0 106.029503 32.0 107.037697 338.0 108.045502 344.0 112.985603 39.0 113.308296 18.0 118.0299 542.0 118.088402 20.0 119.025398 52.0 134.024796 485.0 134.034897 21.0 135.032806 40.0 136.040497 423.0 146.024399 22.0 162.019608 54.0 172.520798 17.0 177.028107 18.0 182.947006 23.0 183.056305 72.0 184.064194 27.0 185.072296 116.0 211.051498 999.0 227.047302 34.0 228.033401 13.0 228.054092 482.0 229.061996 480.0 239.046402 155.0 250.036697 64.0 251.0439 61.0 257.05661 218.0 279.037994 47.0 291.817902 21.0 297.047485 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322000 PEPMASS=226.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 45.8936 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-6:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322000 SCANS=461 51.388802 16.0 58.660198 13.0 59.012199 37.0 59.808102 13.0 60.564499 46.0 68.566101 14.0 68.599503 13.0 71.012299 34.0 73.028 33.0 86.587196 13.0 88.012901 14.0 89.022903 53.0 98.179001 15.0 101.023102 72.0 102.987099 18.0 114.987396 87.0 115.485703 14.0 117.017403 25.0 119.033699 24.0 123.900002 21.0 125.898003 24.0 127.895897 28.0 130.9823 557.0 132.1064 15.0 142.991104 42.0 158.977295 716.0 163.060898 17.0 174.955093 17.0 180.923492 20.0 181.070694 999.0 182.962708 42.0 183.9702 13.0 202.160995 15.0 227.139603 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322001 PEPMASS=387.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.9342 Da; putative annotation: N/A; putative formula: H-2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322001 SCANS=462 59.009499 17.0 59.012501 374.0 71.012398 217.0 72.991699 15.0 73.488602 11.0 75.094299 12.0 83.012901 15.0 85.028 35.0 89.023003 163.0 101.023003 118.0 113.022903 74.0 119.033302 78.0 124.447601 14.0 143.033295 16.0 143.223099 10.0 161.0439 22.0 166.261002 12.0 179.054993 116.0 341.108612 999.0 387.114899 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322002 PEPMASS=545.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 364.2126 Da; putative annotation: N/A; putative formula: C16H33N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:15823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322002 SCANS=463 59.015499 53.0 59.027699 18.0 71.013298 19.0 71.023399 29.0 83.048897 10.0 85.029099 95.0 89.024803 98.0 101.021797 104.0 101.0345 23.0 111.009201 247.0 112.011803 122.0 119.029701 31.0 131.035706 13.0 153.084198 57.0 155.106094 86.0 157.012405 122.0 163.061401 95.0 181.070007 999.0 217.158707 85.0 235.168106 53.0 249.128098 154.0 249.136993 36.0 267.075287 113.0 277.223389 38.0 295.230286 365.0 315.203888 82.0 501.386108 129.0 545.29718 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322003 PEPMASS=301.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 129.0439 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322003 SCANS=464 51.738098 13.0 77.898102 15.0 84.045998 20.0 124.041397 23.0 125.025398 25.0 128.035995 999.0 132.046097 93.0 144.046097 25.0 146.061096 20.0 161.049896 36.0 168.007507 68.0 171.057495 44.0 172.041 104.0 190.051605 32.0 213.104401 55.0 239.083694 20.0 241.0513 16.0 242.0616 23.0 254.022903 18.0 255.065201 14.0 272.867096 30.0 283.048492 16.0 300.820312 151.0 301.054993 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322004 PEPMASS=344.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.0599 Da; putative annotation: N/A; putative formula: CH7N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RZM_GW-9591-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run664:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322004 SCANS=465 55.0966 55.0 56.1245 56.0 59.013199 596.0 60.016499 149.0 61.017399 111.0 61.987 54.0 71.013397 853.0 72.016701 271.0 72.183701 58.0 72.992699 130.0 73.0177 135.0 76.465202 75.0 85.029099 111.0 87.008598 112.0 89.0243 836.0 90.027496 390.0 91.028397 285.0 92.068199 111.0 100.395798 65.0 101.024399 209.0 102.532303 71.0 113.024399 148.0 114.027603 184.0 115.028702 93.0 117.337402 66.0 119.035004 218.0 120.0382 139.0 121.039101 134.0 122.977699 73.0 130.112106 62.0 162.049606 70.0 179.055801 274.0 180.059402 199.0 181.060394 216.0 182.063705 156.0 275.129913 74.0 311.69101 72.0 344.116211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322005 PEPMASS=298.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 117.9182 Da; putative annotation: N/A; putative formula: C2H-2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322005 SCANS=466 59.012901 41.0 59.013302 54.0 59.013699 42.0 71.012497 105.0 71.0131 181.0 71.013603 237.0 71.014198 184.0 71.014801 105.0 73.028198 76.0 73.028801 124.0 73.029404 141.0 73.029999 98.0 73.030602 52.0 85.029297 39.0 89.023399 52.0 89.0242 80.0 89.025002 75.0 89.025803 46.0 92.926201 81.0 92.927101 148.0 92.927902 210.0 92.928802 181.0 92.929604 108.0 92.930496 40.0 94.921898 80.0 94.922798 253.0 94.923698 569.0 94.924599 912.0 94.925499 999.0 94.9263 678.0 94.9272 348.0 94.928101 91.0 101.022903 67.0 101.023903 107.0 101.024902 109.0 101.025803 70.0 117.0177 72.0 117.018898 112.0 117.020103 109.0 117.021301 68.0 181.064407 73.0 181.066696 250.0 181.069 469.0 181.071304 673.0 181.073593 595.0 181.075897 365.0 181.078293 153.0 181.080597 42.0 240.880707 40.0 240.884201 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322006 PEPMASS=629.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 276.026 Da; putative annotation: N/A; putative formula: C10N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322006 SCANS=467 51.965599 11.0 67.719398 36.0 67.723297 21.0 76.029701 12.0 97.005997 13.0 112.984703 27.0 135.044296 52.0 161.0233 29.0 173.044495 17.0 179.034302 340.0 191.055603 507.0 202.578598 11.0 353.088287 999.0 461.819702 10.0 515.1203 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322007 PEPMASS=233.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322007 SCANS=468 65.039101 18.0 91.0187 48.0 107.050003 42.0 109.029297 118.0 133.0289 12.0 135.008606 77.0 136.016296 49.0 151.039795 999.0 151.046295 15.0 151.050293 16.0 153.018799 11.0 173.461899 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322008 PEPMASS=357.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 98.0561 Da; putative annotation: N/A; putative formula: C6H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322008 SCANS=469 78.9608 142.0 96.971397 71.0 127.052399 24.0 128.037506 11.0 138.985001 37.0 145.065201 147.0 241.020599 16.0 259.028595 999.0 259.099091 19.0 357.076904 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322009 PEPMASS=957.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 479.3024 Da; putative annotation: N/A; putative formula: C24H42N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322009 SCANS=470 78.958603 30.0 140.0121 20.0 196.0383 99.0 214.048996 22.0 281.174408 11.0 281.249115 999.0 282.252289 58.0 478.294495 771.0 479.298004 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322010 PEPMASS=464.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 135.9736 Da; putative annotation: N/A; putative formula: C5N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_C1-C12_NEG:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322010 SCANS=471 78.959 48.0 134.0466 565.0 135.050507 17.0 173.517899 68.0 173.527405 106.0 192.990799 21.0 328.044189 999.0 329.047913 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322011 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322011 SCANS=472 50.302101 134.0 51.424801 178.0 56.2845 175.0 56.522701 165.0 56.873798 152.0 57.539799 142.0 58.056099 141.0 59.013199 838.0 60.033699 140.0 71.013298 448.0 72.344803 188.0 75.5569 178.0 78.387703 160.0 79.509697 161.0 81.107597 183.0 84.435699 200.0 89.024101 999.0 91.912102 212.0 91.914497 269.0 96.959999 438.0 100.960197 208.0 101.024399 599.0 113.024399 400.0 119.034897 338.0 150.345596 182.0 166.0383 218.0 172.953796 216.0 178.670898 179.0 179.056396 259.0 185.175705 174.0 185.439194 223.0 188.432297 176.0 197.098801 213.0 207.972794 197.0 217.552704 209.0 224.9496 262.0 341.110291 330.0 387.001892 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322012 PEPMASS=391.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 196.0579 Da; putative annotation: N/A; putative formula: C6H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322012 SCANS=473 59.0131 18.0 71.013298 11.0 75.008301 79.0 78.958504 13.0 85.028999 12.0 87.0084 23.0 88.0401 19.0 89.024101 11.0 96.9599 183.0 96.969398 95.0 99.008698 24.0 101.0243 58.0 110.9851 24.0 113.024399 12.0 113.035698 36.0 114.019501 12.0 118.051003 87.0 129.019394 95.0 130.050903 39.0 131.046204 371.0 132.030197 89.0 132.049393 18.0 159.029907 52.0 177.040207 23.0 185.056503 11.0 190.072098 17.0 194.946304 14.0 195.050995 999.0 196.054306 66.0 203.067307 114.0 204.051498 19.0 280.103912 14.0 293.099091 59.0 294.083008 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322013 PEPMASS=649.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE CollisionEnergy:102040 (delta mass: 146.1044 Da; putative annotation: N/A; putative formula: C6H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_3:scan:5806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322013 SCANS=474 55.905701 26.0 55.909199 13.0 59.012699 187.0 71.012703 215.0 73.028397 18.0 85.028503 17.0 87.007599 114.0 89.0233 588.0 89.028099 10.0 89.036903 12.0 101.023201 318.0 113.0233 186.0 119.033798 143.0 125.0233 21.0 131.033997 47.0 141.018097 14.0 143.033798 90.0 144.990799 29.0 145.097107 131.0 146.044693 32.0 149.044296 34.0 161.044495 155.0 179.055099 789.0 179.093796 12.0 180.058594 23.0 221.065796 442.0 222.068802 21.0 263.077606 14.0 281.087311 36.0 323.097687 54.0 341.108398 70.0 503.160889 999.0 503.339905 12.0 504.164612 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322014 PEPMASS=699.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 504.1685 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_5:scan:5785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322014 SCANS=475 75.007599 82.0 87.007599 13.0 89.0233 13.0 99.007698 11.0 129.018204 47.0 159.028793 15.0 177.039398 53.0 195.050003 999.0 196.053604 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322015 PEPMASS=413.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322015 SCANS=476 84.9897 88.0 107.049599 79.0 112.9851 150.0 121.0289 316.0 122.032204 14.0 127.112198 442.0 128.115295 23.0 129.127899 36.0 134.036697 999.0 135.0392 56.0 147.008194 57.0 149.023895 10.0 165.018799 13.0 197.115295 128.0 205.159195 79.0 233.154297 155.0 234.157303 14.0 277.144196 857.0 278.147705 117.0 381.209595 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322016 PEPMASS=515.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.0165 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_37_Col_FR_3h_5ul_ddms2:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322016 SCANS=477 53.974098 96.0 54.6031 104.0 59.012699 999.0 60.150902 82.0 61.468102 94.0 61.5084 84.0 68.905296 88.0 71.012703 691.0 77.025002 92.0 85.028397 170.0 85.129997 87.0 86.058197 92.0 87.007401 116.0 89.023201 744.0 93.033401 227.0 97.488297 107.0 99.007599 194.0 101.023201 421.0 104.181099 95.0 112.9869 416.0 113.023102 335.0 115.002899 104.0 119.033897 527.0 142.773895 110.0 142.997604 171.0 145.033997 128.0 156.225296 97.0 164.107895 93.0 173.044601 169.0 175.023697 98.0 179.054993 510.0 187.505295 107.0 188.076096 110.0 209.212708 98.0 220.050201 117.0 244.647202 90.0 301.878815 95.0 304.155609 95.0 341.107513 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322017 PEPMASS=328.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 149.0504 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0089_3:scan:3905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322017 SCANS=478 50.013699 15.0 59.0126 464.0 69.363403 10.0 71.012604 426.0 72.0158 11.0 83.012398 11.0 85.028397 16.0 87.0075 239.0 89.023102 717.0 99.007599 52.0 100.0392 20.0 101.023201 90.0 113.023201 130.0 115.002403 127.0 117.018097 17.0 119.033699 40.0 122.998398 11.0 131.033798 26.0 135.028503 10.0 142.997406 123.0 143.033905 64.0 145.013199 12.0 147.065201 14.0 148.042603 999.0 148.048004 13.0 149.044998 34.0 155.080994 13.0 156.092804 84.0 160.060394 25.0 161.008102 151.0 161.044403 48.0 169.961105 10.0 179.055206 139.0 212.055893 12.0 260.059387 22.0 327.126312 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322018 PEPMASS=516.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 170.0142 Da; putative annotation: N/A; putative formula: C6H6N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322018 SCANS=479 78.958099 24.0 96.971298 28.0 168.995499 19.0 211.003494 17.0 346.058899 999.0 346.144501 13.0 516.047607 11.0 516.062073 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322019 PEPMASS=729.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 388.1168 Da; putative annotation: N/A; putative formula: C21H24O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322019 SCANS=480 59.012501 31.0 71.012703 63.0 85.278198 17.0 87.007698 15.0 89.0233 225.0 92.219498 17.0 101.023399 77.0 113.023499 66.0 119.033997 164.0 131.033997 23.0 143.033798 52.0 149.044403 16.0 161.044296 78.0 179.054703 385.0 341.10611 999.0 387.11261 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322020 PEPMASS=540.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 212.0724 Da; putative annotation: N/A; putative formula: C8H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:2622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322020 SCANS=481 59.012501 69.0 78.957603 109.0 116.927399 34.0 119.0158 49.0 134.046097 573.0 328.045685 999.0 329.047485 59.0 443.282806 29.0 461.296509 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322021 PEPMASS=402.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 212.0718 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_E:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322021 SCANS=482 59.012299 14.0 71.480598 22.0 84.044098 22.0 98.059898 53.0 112.039001 15.0 116.927299 127.0 119.015701 26.0 142.049896 343.0 143.053299 37.0 148.042694 421.0 149.046295 34.0 190.053802 999.0 191.057098 139.0 192.0495 20.0 255.880997 14.0 279.917206 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322022 PEPMASS=683.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 342.1155 Da; putative annotation: N/A; putative formula: C25H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322022 SCANS=483 59.012402 344.0 71.012398 264.0 85.028099 14.0 87.007202 37.0 89.023003 661.0 95.012497 14.0 101.023003 233.0 107.033501 12.0 113.023003 216.0 119.0336 317.0 125.023102 13.0 131.033707 67.0 143.033707 133.0 149.044296 43.0 161.044296 161.0 179.055099 540.0 341.108612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322023 PEPMASS=488.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 182.1679 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ95_neg_1:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322023 SCANS=484 58.028801 62.0 74.023697 227.0 82.028999 18.0 86.023804 95.0 87.055199 21.0 90.001099 19.0 97.039902 19.0 99.055298 177.0 101.071198 31.0 112.039398 19.0 120.011803 19.0 123.055801 16.0 125.034599 23.0 127.0504 28.0 128.034393 645.0 135.055298 53.0 141.066498 34.0 143.031998 19.0 143.045395 999.0 145.061401 39.0 146.044907 98.0 153.066406 76.0 155.082001 15.0 160.006699 256.0 160.021103 16.0 162.838806 31.0 166.097595 53.0 167.045898 64.0 167.082596 52.0 169.160095 15.0 170.032898 15.0 171.076904 16.0 177.033295 106.0 179.0457 249.0 179.062393 18.0 181.0616 34.0 184.109299 19.0 185.055893 58.0 192.077393 26.0 197.056793 39.0 210.088196 254.0 219.015106 44.0 219.041595 17.0 242.077301 19.0 254.078293 244.0 272.088989 266.0 288.066101 63.0 306.076996 395.0 306.117188 17.0 488.241791 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322024 PEPMASS=651.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin (delta mass: 362.1578 Da; putative annotation: N/A; putative formula: C16H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322024 SCANS=485 109.028503 38.0 123.0439 22.0 125.0233 67.0 137.023102 35.0 139.038696 13.0 146.979904 13.0 148.754196 30.0 151.038895 23.0 165.018402 19.0 173.548492 56.0 179.033997 38.0 188.045105 13.0 203.070206 68.0 205.049103 53.0 221.079102 14.0 245.080795 156.0 269.460999 12.0 289.03241 25.0 289.070496 999.0 289.108002 20.0 290.075012 52.0 329.899902 14.0 361.145691 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322025 PEPMASS=865.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Garcinoic acid (delta mass: 440.277 Da; putative annotation: N/A; putative formula: C24H40O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:11760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322025 SCANS=486 122.0364 82.0 135.033798 11.0 135.044296 142.0 136.052704 24.0 137.059692 35.0 148.052002 35.0 149.059601 13.0 173.519897 11.0 173.5513 21.0 232.149399 14.0 258.161713 34.0 268.88501 12.0 277.215302 51.0 301.214294 12.0 366.255493 49.0 381.223511 18.0 381.278687 447.0 382.283905 40.0 425.268707 999.0 426.271698 96.0 495.410187 13.0 773.9245 15.0 816.582214 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322026 PEPMASS=526.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 314.0677 Da; putative annotation: N/A; putative formula: C13H19N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322026 SCANS=487 79.953697 16.0 79.954399 38.0 79.955101 136.0 79.955704 425.0 79.956398 746.0 79.9571 999.0 79.957802 805.0 79.958504 478.0 79.959099 172.0 79.959801 47.0 79.960503 17.0 79.961197 14.0 80.962601 28.0 80.963303 97.0 80.963997 201.0 80.964699 313.0 80.965302 315.0 80.966003 204.0 80.966698 99.0 80.9674 28.0 92.0494 15.0 92.050301 23.0 92.051102 22.0 93.032898 17.0 93.033699 28.0 93.034599 34.0 93.0354 25.0 93.036301 14.0 120.044701 17.0 120.045898 18.0 131.037292 19.0 131.038696 18.0 132.041397 28.0 132.042801 75.0 132.044205 126.0 132.0457 152.0 132.047104 110.0 132.048492 61.0 132.050003 19.0 211.986099 14.0 211.988998 17.0 211.991898 48.0 211.994797 169.0 211.997803 364.0 212.000702 573.0 212.003601 597.0 212.006607 394.0 212.009506 197.0 212.012405 57.0 212.015305 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322027 PEPMASS=575.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 363.1238 Da; putative annotation: N/A; putative formula: C18H22NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322027 SCANS=488 79.953201 12.0 79.953796 13.0 79.954498 43.0 79.9552 169.0 79.955902 477.0 79.956596 806.0 79.957199 999.0 79.957901 746.0 79.958603 426.0 79.959297 139.0 79.959999 43.0 79.960602 21.0 79.961304 15.0 80.9627 32.0 80.963402 115.0 80.964104 223.0 80.964798 330.0 80.9655 304.0 80.966202 190.0 80.966904 85.0 80.967598 25.0 92.0494 13.0 92.050301 19.0 92.051102 16.0 120.043404 11.0 120.044701 18.0 120.045898 18.0 120.047203 12.0 131.035599 12.0 131.037003 18.0 131.038406 18.0 132.041504 34.0 132.042892 84.0 132.044403 139.0 132.045807 159.0 132.047302 111.0 132.048706 60.0 132.050095 18.0 211.986404 11.0 211.989304 14.0 211.992203 49.0 211.995102 180.0 211.998093 374.0 212.001007 580.0 212.003906 578.0 212.006897 373.0 212.009796 181.0 212.012695 54.0 212.015594 20.0 212.0186 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322028 PEPMASS=608.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 396.0177 Da; putative annotation: N/A; putative formula: C12H12O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:2743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322028 SCANS=489 79.953201 16.0 79.953903 19.0 79.954498 51.0 79.9552 178.0 79.955902 484.0 79.956596 814.0 79.957298 999.0 79.957901 740.0 79.958603 418.0 79.959297 131.0 79.959999 35.0 79.960602 16.0 79.961304 14.0 80.961998 12.0 80.9627 38.0 80.963402 127.0 80.964104 243.0 80.964798 356.0 80.9655 324.0 80.966202 201.0 80.966904 87.0 80.967598 23.0 92.049004 10.0 92.049797 18.0 92.050697 24.0 92.051498 18.0 120.0448 17.0 120.045998 19.0 120.047302 13.0 131.037094 13.0 131.038605 13.0 132.041504 36.0 132.042999 86.0 132.044403 140.0 132.045898 158.0 132.047302 110.0 132.048706 58.0 132.050201 17.0 211.986496 15.0 211.989395 19.0 211.992294 57.0 211.9953 196.0 211.998199 402.0 212.001099 621.0 212.004105 619.0 212.007004 398.0 212.009903 192.0 212.012802 53.0 212.015793 16.0 212.018707 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322029 PEPMASS=855.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040"" (delta mass: 486.1776 Da; putative annotation: N/A; putative formula: C22H35N2O4PS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3239:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322029 SCANS=490 180.803802 60.0 190.994202 44.0 191.462296 88.0 192.002502 202.0 193.639297 27.0 204.347305 29.0 204.375305 43.0 206.020905 139.0 206.299805 32.0 207.029907 475.0 354.061188 41.0 369.085785 999.0 370.091888 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322030 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_D3_690:scan:4224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322030 SCANS=491 53.068298 71.0 57.033699 256.0 59.013 927.0 61.6558 74.0 63.735699 72.0 69.033798 170.0 70.401199 93.0 71.0131 207.0 71.0494 229.0 72.2491 72.0 77.666199 81.0 79.6745 76.0 81.033897 264.0 83.049698 314.0 85.028801 183.0 87.453697 103.0 89.024002 249.0 95.049797 114.0 101.060303 277.0 111.044601 508.0 111.718201 103.0 113.060898 288.0 131.070801 502.0 137.061096 272.0 163.002701 86.0 166.587296 89.0 189.515396 95.0 191.0923 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322031 PEPMASS=642.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 316.0791 Da; putative annotation: N/A; putative formula: C13H16O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322031 SCANS=492 51.709999 14.0 59.0135 71.0 59.7425 14.0 66.857399 13.0 71.013802 19.0 72.992996 24.0 75.008598 63.0 75.949303 15.0 85.029404 168.0 87.008598 25.0 92.0625 35.0 92.2425 19.0 93.332001 16.0 95.013702 84.0 99.008698 73.0 103.003197 92.0 113.016098 27.0 113.024399 999.0 113.0326 30.0 117.019203 58.0 129.019394 51.0 139.040802 29.0 139.051605 41.0 139.302704 16.0 150.055801 252.0 157.014496 25.0 175.024704 451.0 315.071899 224.0 326.088104 677.0 369.80069 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322032 PEPMASS=804.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 463.436 Da; putative annotation: N/A; putative formula: C26H53N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322032 SCANS=493 57.587002 57.0 58.4599 53.0 59.012402 999.0 60.160801 58.0 61.539902 57.0 61.986801 741.0 70.466904 53.0 71.012299 682.0 73.267303 65.0 74.568298 56.0 85.028198 258.0 87.007301 89.0 89.022903 871.0 91.925301 580.0 97.597702 67.0 101.022797 600.0 112.984299 131.0 113.023003 419.0 119.033699 325.0 129.974304 66.0 158.1203 68.0 179.055603 124.0 195.8517 76.0 224.201904 260.0 228.028397 69.0 231.576996 63.0 269.14801 68.0 281.641113 90.0 395.635712 75.0 480.444 287.0 587.505127 93.0 656.785278 76.0 663.083496 77.0 804.552124 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322033 PEPMASS=515.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 174.0165 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322033 SCANS=494 57.5924 184.0 57.7328 189.0 59.012699 999.0 64.056198 185.0 66.666702 187.0 71.012703 531.0 83.7817 202.0 87.972298 197.0 89.023201 761.0 93.785896 194.0 94.8507 218.0 94.922501 190.0 101.0233 422.0 109.564499 201.0 112.986702 222.0 113.023201 234.0 114.747002 235.0 119.033997 270.0 126.502502 190.0 131.773407 221.0 142.997498 288.0 163.358704 221.0 173.008606 237.0 175.367493 218.0 203.786301 211.0 216.547394 214.0 216.738007 611.0 216.744904 232.0 242.308594 199.0 427.606415 253.0 464.547211 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322034 PEPMASS=454.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 195.9538 Da; putative annotation: N/A; putative formula: C2H4N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322034 SCANS=495 65.664001 14.0 69.554199 13.0 70.638 13.0 78.957901 32.0 81.661301 13.0 96.968597 330.0 108.041397 14.0 109.491302 14.0 109.737801 14.0 121.864899 12.0 133.012894 17.0 138.979599 24.0 150.965805 15.0 153.795593 13.0 161.465897 13.0 168.990005 30.0 194.900406 16.0 199.000595 54.0 202.414902 15.0 205.266998 14.0 214.904602 15.0 259.021912 999.0 303.510712 18.0 356.998993 47.0 433.131287 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322035 PEPMASS=361.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:3858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322035 SCANS=496 119.0494 11.0 129.103394 94.0 163.039597 13.0 180.066696 32.0 187.109894 15.0 249.160599 33.0 293.114685 19.0 293.125 12.0 293.150787 999.0 315.131805 53.0 333.142395 21.0 361.138702 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322036 PEPMASS=333.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 142.0247 Da; putative annotation: N/A; putative formula: C10H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322036 SCANS=497 66.713501 13.0 72.191803 12.0 72.992996 19.0 74.945999 11.0 76.729897 12.0 82.984398 13.0 85.029503 24.0 86.481102 13.0 92.063004 23.0 96.9599 24.0 97.875999 14.0 100.384804 11.0 111.008797 174.0 117.019302 36.0 119.835403 15.0 125.971397 12.0 129.019302 37.0 137.086105 12.0 144.038803 14.0 154.998993 49.0 159.011307 18.0 164.727905 12.0 173.009094 308.0 183.445496 12.0 188.179199 14.0 191.001694 19.0 191.005493 15.0 191.019699 999.0 194.991806 74.0 213.002304 145.0 214.925003 15.0 215.005096 30.0 252.947693 18.0 314.947388 18.0 315.019287 15.0 333.028809 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322037 PEPMASS=558.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDC_n_5_6_3:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322037 SCANS=498 61.986801 86.0 66.546204 29.0 69.726601 28.0 81.426804 27.0 90.497101 28.0 111.9282 35.0 131.236298 30.0 135.070801 33.0 151.269196 31.0 227.880402 36.0 244.097 51.0 282.113495 115.0 285.100098 137.0 286.109406 56.0 445.167206 647.0 473.1987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322038 PEPMASS=325.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.0676 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060125:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322038 SCANS=499 76.0187 15.0 76.853401 14.0 81.6558 17.0 85.029404 98.0 87.880699 14.0 94.100502 13.0 94.953003 13.0 95.013802 73.0 103.003502 28.0 105.192902 17.0 113.0242 999.0 120.706299 14.0 122.4226 14.0 131.033798 23.0 131.433807 18.0 131.440598 27.0 131.457108 16.0 131.460907 29.0 131.468201 23.0 131.478302 47.0 131.486298 57.0 131.497299 44.0 131.501801 60.0 131.512405 31.0 131.517899 47.0 131.5345 21.0 131.542892 16.0 131.784195 15.0 133.680801 17.0 149.060501 274.0 156.163696 14.0 171.701096 16.0 175.024399 859.0 193.034897 591.0 217.2052 15.0 230.788498 14.0 245.884796 13.0 246.442703 14.0 282.633789 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322039 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060133:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322039 SCANS=500 85.029503 120.0 85.9646 11.0 89.970901 11.0 95.013901 91.0 96.548203 11.0 97.941704 11.0 101.024399 16.0 103.003502 20.0 105.150101 10.0 113.0243 999.0 114.216301 11.0 115.003998 11.0 122.301102 11.0 123.747398 11.0 129.018997 30.0 131.034897 40.0 131.428604 11.0 131.468506 11.0 131.478607 20.0 131.491592 20.0 131.499893 27.0 131.505096 10.0 131.514297 37.0 131.522202 35.0 131.526398 42.0 131.534698 24.0 131.537796 25.0 131.545593 19.0 131.556702 23.0 132.227493 11.0 136.787201 10.0 139.003693 28.0 152.745102 11.0 153.091995 24.0 157.014008 134.0 160.363602 12.0 171.102402 938.0 175.024506 731.0 193.035095 246.0 207.009796 14.0 208.557297 10.0 217.090103 27.0 229.107895 19.0 236.309204 10.0 264.087311 115.0 266.092102 37.0 266.595612 12.0 285.133911 15.0 286.843506 12.0 329.123413 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322040 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0989 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060147:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322040 SCANS=501 78.764198 10.0 80.231102 13.0 85.029404 66.0 90.737297 13.0 91.075996 10.0 92.6502 11.0 93.716202 10.0 94.281898 11.0 95.013802 75.0 103.003601 27.0 108.5821 11.0 113.0243 823.0 131.0345 21.0 131.426407 10.0 131.448502 16.0 131.452805 12.0 131.462601 25.0 131.475204 23.0 131.480499 40.0 131.492096 44.0 131.497498 30.0 131.505402 36.0 131.512497 60.0 131.522095 18.0 131.531799 16.0 131.539795 14.0 131.5522 17.0 131.567093 11.0 131.662292 11.0 141.091904 88.0 162.887405 11.0 175.024506 630.0 189.794403 10.0 191.154099 11.0 192.133804 11.0 193.035004 999.0 230.2966 12.0 233.895203 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322041 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 130.0996 Da; putative annotation: N/A; putative formula: C7H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060148:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322041 SCANS=502 85.029503 106.0 95.013802 100.0 103.0037 33.0 113.024399 999.0 129.091995 74.0 131.034805 15.0 131.465698 16.0 131.4785 20.0 131.5056 11.0 157.013702 15.0 175.024597 766.0 193.035095 290.0 193.0504 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322042 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 388.153 Da; putative annotation: N/A; putative formula: C22H28O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322042 SCANS=503 50.685101 56.0 55.864601 58.0 57.4771 60.0 59.012402 999.0 61.939499 60.0 71.012398 806.0 73.028099 70.0 79.506203 62.0 87.007401 910.0 89.018303 102.0 89.023003 968.0 96.967697 79.0 97.999496 144.0 101.022903 226.0 104.669701 70.0 113.023201 143.0 115.474602 63.0 119.033997 108.0 125.022598 99.0 131.033997 76.0 147.044205 122.0 153.054398 92.0 165.054703 474.0 167.020096 74.0 167.070999 107.0 181.049896 245.0 181.085999 86.0 195.065903 94.0 203.033295 75.0 204.638 70.0 220.073303 87.0 232.181702 68.0 244.594803 69.0 260.807709 72.0 327.087708 221.0 339.087799 269.0 341.101196 98.0 354.111511 248.0 355.118988 83.0 357.099396 117.0 359.115509 163.0 369.134613 867.0 381.133209 167.0 390.133301 124.0 405.157288 512.0 408.167389 77.0 519.187622 160.0 567.175293 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322043 PEPMASS=780.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 567.9977 Da; putative annotation: N/A; putative formula: C24H16N4O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:3025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322043 SCANS=504 72.991798 11.0 79.955902 374.0 80.963699 295.0 81.951698 19.0 82.959702 14.0 85.028198 10.0 92.049202 15.0 108.020401 10.0 113.023102 15.0 120.944099 10.0 123.0439 33.0 132.044296 105.0 136.921494 84.0 164.917496 11.0 180.028 27.0 195.051697 89.0 203.001495 45.0 212.001801 999.0 213.005096 105.0 213.996796 41.0 266.952087 11.0 267.960297 75.0 269.021301 23.0 346.053589 13.0 442.110992 11.0 446.993408 72.0 447.998993 18.0 462.959595 19.0 675.968628 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322044 PEPMASS=276.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322044 SCANS=505 59.012501 21.0 61.9869 69.0 85.028099 114.0 87.007202 25.0 93.033302 29.0 111.0438 11.0 127.038902 31.0 173.044601 10.0 191.055298 999.0 192.058899 74.0 209.066101 38.0 276.033813 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322045 PEPMASS=292.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 100.9516 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322045 SCANS=506 59.012501 10.0 61.9869 37.0 85.028099 110.0 87.007401 20.0 93.033096 37.0 111.043503 14.0 127.038902 30.0 173.044601 13.0 191.055298 999.0 192.058807 80.0 292.007996 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322046 PEPMASS=188.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5H:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322046 SCANS=507 102.0345 10.0 116.050301 172.0 144.045197 999.0 144.050598 13.0 146.060898 34.0 158.024399 10.0 159.032501 17.0 160.040207 56.0 186.055695 12.0 188.035095 168.0 188.071503 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322047 PEPMASS=663.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 322.2138 Da; putative annotation: N/A; putative formula: C19H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:12371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322047 SCANS=508 59.012901 417.0 71.0131 381.0 72.992104 27.0 73.028801 53.0 77.105499 26.0 77.6064 26.0 85.0289 72.0 87.008202 229.0 87.829399 27.0 89.023903 737.0 91.913803 49.0 93.366501 29.0 95.013496 28.0 101.024101 405.0 101.423401 26.0 109.065697 32.0 112.985397 58.0 113.0242 301.0 114.027702 30.0 119.034698 353.0 125.024399 35.0 131.034698 56.0 138.709595 32.0 138.988297 25.0 143.034698 98.0 148.655106 28.0 158.389008 26.0 161.045502 83.0 163.568802 25.0 168.201904 27.0 169.398697 25.0 171.102798 45.0 177.584595 26.0 179.055801 233.0 183.138702 166.0 211.133804 89.0 223.133698 36.0 265.395813 27.0 275.201813 123.0 276.2052 30.0 293.212006 999.0 294.215912 194.0 308.657013 35.0 313.690796 29.0 317.212189 87.0 321.037994 29.0 323.097687 36.0 340.513 31.0 341.108887 339.0 388.5242 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322048 PEPMASS=135.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 3.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S092:scan:12257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322048 SCANS=509 104.049797 210.0 131.039307 354.0 132.043396 999.0 134.036896 119.0 135.041306 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322049 PEPMASS=296.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 115.063 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G4_655:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322049 SCANS=510 50.764801 22.0 59.012901 102.0 61.2206 25.0 63.3871 27.0 69.954102 29.0 71.0131 107.0 73.028702 54.0 85.793701 28.0 87.414398 35.0 88.039902 82.0 89.023903 94.0 99.944298 28.0 101.024101 94.0 114.055901 376.0 121.9925 33.0 130.897598 30.0 152.113098 30.0 181.071503 999.0 219.002197 29.0 262.947296 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322050 PEPMASS=401.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 60.3611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322050 SCANS=511 59.012402 63.0 66.201302 10.0 71.012398 46.0 89.022903 170.0 101.023003 50.0 113.0233 44.0 119.033501 90.0 131.0336 18.0 143.033997 46.0 149.044495 11.0 161.0448 65.0 179.055603 273.0 341.108093 999.0 342.110992 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322051 PEPMASS=746.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin P CollisionEnergy:102040 (delta mass: 137.0476 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57LM_BESC-833-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run20:scan:3126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322051 SCANS=512 151.003601 17.0 178.998306 13.0 255.029007 12.0 271.024506 29.0 300.027496 525.0 301.035309 120.0 609.146484 999.0 746.196411 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322052 PEPMASS=370.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 161.8426 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:5446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322052 SCANS=513 57.032902 45.0 59.012199 20.0 71.0121 31.0 84.019798 26.0 85.022301 11.0 85.027802 629.0 87.007103 11.0 89.022697 23.0 103.002197 15.0 111.007004 13.0 129.017899 58.0 133.012802 38.0 135.043503 20.0 147.028503 39.0 173.007401 17.0 179.033707 23.0 191.0186 480.0 209.029404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322053 PEPMASS=303.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 36.5151 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322053 SCANS=514 55.705601 41.0 57.859901 39.0 97.373199 41.0 104.530403 46.0 124.1978 46.0 128.035706 46.0 135.031097 999.0 136.033905 64.0 136.892105 80.0 148.132904 43.0 213.573196 157.0 223.1716 41.0 252.886307 40.0 256.373596 48.0 267.073303 753.0 268.076508 172.0 271.432098 45.0 303.587097 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322054 PEPMASS=452.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 264.1201 Da; putative annotation: N/A; putative formula: C15H22P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322054 SCANS=515 54.110401 14.0 66.301003 13.0 89.168297 16.0 101.022903 23.0 126.269203 18.0 130.086105 153.0 144.044495 999.0 162.054199 23.0 188.034897 573.0 196.591904 16.0 206.046799 25.0 263.092499 21.0 265.373993 17.0 330.267792 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322055 PEPMASS=675.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 488.3511 Da; putative annotation: N/A; putative formula: C31H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B7_Apple_Apple1:scan:3389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322055 SCANS=516 56.574402 12.0 57.033699 56.0 57.974701 11.0 61.987801 72.0 62.856899 11.0 68.9953 20.0 69.033897 16.0 73.028999 15.0 81.034203 13.0 82.928001 13.0 83.049896 16.0 97.065498 138.0 98.792603 15.0 104.402397 12.0 111.081398 80.0 112.985603 48.0 123.081802 69.0 125.087601 31.0 125.096802 999.0 126.099602 15.0 143.107803 26.0 159.103897 20.0 168.6689 15.0 171.103104 20.0 173.083801 20.0 175.4888 13.0 187.097198 742.0 188.101807 18.0 209.0811 16.0 293.213501 14.0 295.228699 17.0 627.700378 17.0 662.675903 16.0 675.443298 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322056 PEPMASS=163.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 4.4436 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S100:scan:4323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322056 SCANS=517 116.069702 999.0 116.080803 88.0 141.047394 261.0 157.083298 275.0 158.093399 69.0 159.070099 208.0 159.112503 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322057 PEPMASS=397.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P7B:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322057 SCANS=518 61.152199 10.0 72.992798 69.0 76.823097 12.0 92.927498 24.0 94.924599 19.0 102.4757 11.0 123.044601 19.0 128.7099 11.0 133.029404 64.0 135.044907 93.0 137.071396 11.0 150.892502 11.0 154.752396 11.0 161.024094 999.0 161.032394 17.0 162.026794 34.0 163.028397 18.0 173.461304 80.0 179.025696 12.0 179.034607 159.0 190.392303 12.0 197.035095 16.0 197.045303 291.0 197.335907 11.0 219.088806 13.0 317.716309 12.0 359.076691 259.0 361.082001 42.0 365.394989 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322058 PEPMASS=403.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 135.9733 Da; putative annotation: N/A; putative formula: C5N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_B1-B12_NEG:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322058 SCANS=519 61.3423 18.0 62.2873 17.0 64.068001 13.0 90.398201 13.0 99.151802 13.0 111.149803 14.0 117.360703 13.0 118.424896 14.0 122.0495 13.0 135.030502 760.0 136.0345 29.0 151.765793 15.0 162.162598 15.0 165.494797 18.0 173.5224 267.0 182.692596 14.0 185.819305 17.0 218.928497 13.0 267.072388 999.0 268.077087 99.0 274.126587 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322059 PEPMASS=647.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 324.0338 Da; putative annotation: N/A; putative formula: C11H16O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322059 SCANS=520 96.971703 13.0 210.999496 13.0 280.021088 19.0 306.083099 14.0 323.028015 999.0 402.996613 23.0 647.062988 152.0 647.214905 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322060 PEPMASS=248.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyrosine (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322060 SCANS=521 72.009003 241.0 74.024399 12.0 93.034401 170.0 96.959602 11.0 106.042198 45.0 107.050102 111.0 108.0215 50.0 119.050003 585.0 134.060593 22.0 163.039795 586.0 180.066299 999.0 202.048203 158.0 248.054001 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322061 PEPMASS=592.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 251.1269 Da; putative annotation: N/A; putative formula: C12H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322061 SCANS=522 59.014198 999.0 59.0219 45.0 60.017799 47.0 71.014099 493.0 72.017899 57.0 78.960503 45.0 84.2043 47.0 85.030098 51.0 89.024696 722.0 90.028603 82.0 101.025101 413.0 102.028801 86.0 113.025101 299.0 114.0289 70.0 119.035797 291.0 120.038696 72.0 143.129196 47.0 161.047699 72.0 161.134705 247.0 162.138 200.0 179.057205 101.0 185.866501 56.0 187.112595 306.0 188.116699 354.0 205.1241 502.0 206.127197 509.0 219.656494 55.0 229.125198 60.0 230.127304 70.0 231.105301 51.0 249.114197 453.0 250.117905 488.0 293.046692 904.0 311.052795 84.0 327.050598 69.0 413.089813 400.0 429.189606 60.0 430.180908 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322062 PEPMASS=1072.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 715.566 Da; putative annotation: N/A; putative formula: C47H69N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322062 SCANS=523 179.109207 47.0 245.156204 35.0 271.133514 19.0 289.149597 29.0 295.210602 10.0 311.203094 45.0 313.217896 135.0 339.197388 174.0 357.208588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322063 PEPMASS=679.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 351.0334 Da; putative annotation: N/A; putative formula: C15H14NO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322063 SCANS=524 78.958603 48.0 134.038895 13.0 134.041107 31.0 134.0466 597.0 135.050797 18.0 173.522095 15.0 192.991501 15.0 328.012787 28.0 328.023499 40.0 328.044312 999.0 329.047699 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322064 PEPMASS=310.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 119.9589 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH1_3:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322064 SCANS=525 65.169998 11.0 68.778397 11.0 85.028099 36.0 87.0075 96.0 111.007401 691.0 112.010399 17.0 125.891899 10.0 129.018402 48.0 130.998093 19.0 134.045197 24.0 143.425003 11.0 173.007706 78.0 191.018906 999.0 192.022095 48.0 222.011703 12.0 285.69281 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322065 PEPMASS=215.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322065 SCANS=526 70.029099 27.0 71.0243 15.0 72.008301 13.0 78.958397 82.0 88.039902 18.0 88.987602 34.0 95.024696 42.0 96.959801 46.0 96.969299 180.0 111.019798 22.0 113.0355 413.0 114.019501 226.0 114.038696 21.0 115.003502 11.0 126.943703 17.0 131.046005 999.0 132.030106 84.0 132.049194 56.0 198.917496 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322066 PEPMASS=669.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 354.0351 Da; putative annotation: N/A; putative formula: C11H15O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run710:scan:3765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322066 SCANS=527 85.029297 17.0 95.013802 12.0 108.021797 92.0 109.029602 40.0 151.040298 13.0 152.011597 279.0 153.019608 170.0 165.019608 10.0 191.056305 32.0 315.072388 999.0 353.087189 28.0 669.10791 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322067 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C6:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322067 SCANS=528 80.965302 13.0 119.050301 17.0 132.045807 30.0 134.061493 19.0 144.045807 43.0 147.032898 41.0 159.0327 21.0 160.040695 999.0 161.048599 13.0 162.056396 386.0 176.035797 11.0 188.035797 31.0 206.046295 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322068 PEPMASS=312.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 131.0941 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322068 SCANS=529 59.012699 15.0 71.0121 20.0 89.024498 56.0 101.024399 58.0 119.033897 26.0 129.034607 10.0 129.689804 13.0 130.087006 641.0 131.033905 10.0 149.045502 16.0 163.060196 39.0 181.071701 772.0 215.915207 45.0 233.923096 27.0 257.868408 34.0 275.027588 16.0 275.880096 999.0 276.877594 11.0 293.891113 272.0 312.1698 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322069 PEPMASS=331.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 177.0504 Da; putative annotation: N/A; putative formula: C3H7N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_40_Pool_Hilic_neg-Pool:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322069 SCANS=530 93.045898 55.0 108.056702 17.0 110.071999 29.0 136.050797 26.0 137.035797 71.0 154.062302 999.0 155.065002 20.0 176.043198 21.0 330.977295 25.0 331.112793 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322070 PEPMASS=328.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 174.11 Da; putative annotation: N/A; putative formula: C9H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322070 SCANS=531 93.044899 55.0 108.056297 14.0 109.040497 16.0 110.072197 29.0 131.085098 12.0 136.052994 21.0 137.033798 66.0 153.591293 13.0 154.062393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322071 PEPMASS=334.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 180.0623 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_65_EMR_04_72_RB_Hilic_neg-EMR_04_72_RB:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322071 SCANS=532 93.044701 46.0 108.056702 10.0 110.071602 27.0 136.050705 23.0 137.035294 69.0 154.062393 999.0 252.031204 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322072 PEPMASS=330.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cladribine (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_504:scan:4961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322072 SCANS=533 71.015701 10.0 132.031494 18.0 168.008301 71.0 248.079193 55.0 284.055695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322073 PEPMASS=304.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trp-gly CollisionEnergy:102040 (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_4:scan:4574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322073 SCANS=534 74.023598 194.0 85.039497 65.0 87.055298 55.0 96.959 12.0 113.034401 16.0 116.049599 17.0 116.070602 16.0 129.057098 13.0 130.065094 104.0 131.045105 455.0 131.067993 13.0 132.048599 11.0 142.065308 12.0 143.044907 20.0 157.075897 40.0 161.047104 25.0 199.0858 12.0 203.081696 22.0 216.113297 129.0 217.117096 11.0 225.066803 12.0 242.093094 18.0 242.129196 13.0 260.103485 999.0 260.171997 11.0 261.106689 83.0 304.130005 242.0 304.6138 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322074 PEPMASS=610.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 398.1196 Da; putative annotation: N/A; putative formula: C23H26S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322074 SCANS=535 59.013 13.0 71.013 31.0 72.992302 14.0 75.008202 60.0 79.956802 726.0 80.9646 439.0 80.969498 10.0 81.952599 11.0 85.0289 44.0 92.050201 12.0 92.0793 12.0 92.085602 31.0 96.959702 14.0 113.024498 61.0 120.045303 12.0 123.008499 22.0 123.044899 11.0 132.045502 156.0 133.048798 12.0 138.032303 67.0 153.055496 45.0 203.001007 23.0 212.002304 999.0 213.005905 100.0 213.998901 35.0 217.989304 28.0 233.012695 116.0 234.016006 11.0 375.130707 60.0 610.121582 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322075 PEPMASS=931.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 466.2576 Da; putative annotation: N/A; putative formula: C26H42O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322075 SCANS=536 71.0131 17.0 75.008102 132.0 85.028999 107.0 95.013298 14.0 113.024399 91.0 447.239014 13.0 465.249512 999.0 466.252594 230.0 931.507874 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322076 PEPMASS=561.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307441 Isofraxidin (delta mass: 340.0957 Da; putative annotation: N/A; putative formula: C20H20OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ac.mi._1-F,1_01_16830:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322076 SCANS=537 190.996902 112.0 191.999695 12.0 206.021606 999.0 207.025101 105.0 208.026398 18.0 221.044601 856.0 222.047897 105.0 223.049698 21.0 303.086792 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322077 PEPMASS=258.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 79.9656 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:7-1:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322077 SCANS=538 79.957703 10.0 96.960197 62.0 135.045303 384.0 179.035095 999.0 215.002808 12.0 258.991913 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322078 PEPMASS=647.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 332.0742 Da; putative annotation: N/A; putative formula: C13H16O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322078 SCANS=539 108.022003 25.0 109.029602 19.0 152.011597 114.0 153.019394 95.0 165.019501 11.0 169.014297 145.0 202.078796 87.0 313.05661 39.0 315.072205 999.0 331.067108 220.0 647.146179 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322079 PEPMASS=341.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-Laurotetanine (delta mass: 14.9629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_162_H3_DD_Neg:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322079 SCANS=540 253.275208 19.0 265.180695 17.0 267.136688 62.0 269.241791 13.0 273.151215 25.0 279.15271 25.0 281.167511 17.0 282.144287 159.0 283.060211 11.0 295.160797 12.0 297.133514 236.0 309.104309 57.0 310.162689 30.0 311.109009 42.0 313.114014 22.0 323.145386 50.0 325.108704 14.0 326.133698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322080 PEPMASS=685.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 344.1636 Da; putative annotation: N/A; putative formula: C21H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322080 SCANS=541 59.012402 999.0 59.119801 58.0 68.604401 69.0 69.269897 59.0 71.012398 480.0 73.369904 68.0 73.475998 69.0 75.007301 102.0 75.404602 72.0 80.359802 55.0 83.012199 72.0 85.028 184.0 89.023003 633.0 99.794701 68.0 101.023102 615.0 113.023102 368.0 113.573303 72.0 119.033699 298.0 145.085999 756.0 165.055405 156.0 167.070999 171.0 169.084503 79.0 182.790604 71.0 195.065399 176.0 197.044601 101.0 209.0784 171.0 211.471695 73.0 221.065994 92.0 264.597992 81.0 361.166901 397.0 505.205292 84.0 523.218811 207.0 629.947815 81.0 685.270325 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322081 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 236.1411 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322081 SCANS=542 59.0126 544.0 71.012497 604.0 72.991798 69.0 85.028198 146.0 89.023102 999.0 95.012802 58.0 95.310501 54.0 101.0233 222.0 113.0233 199.0 119.033798 354.0 141.821503 57.0 145.028503 303.0 179.054794 321.0 187.112701 74.0 274.211487 69.0 415.196014 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322082 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 174.0171 Da; putative annotation: N/A; putative formula: C7H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322082 SCANS=543 55.017601 22.0 56.3466 14.0 57.0331 32.0 58.004601 27.0 59.012501 72.0 71.008797 22.0 71.012497 356.0 72.9916 32.0 73.028198 168.0 75.007103 15.0 83.012604 73.0 83.048798 30.0 84.362602 15.0 85.028198 178.0 87.0075 20.0 89.023102 187.0 93.033401 210.0 97.028297 17.0 99.007599 132.0 99.043701 40.0 101.016502 21.0 101.023201 363.0 109.028503 29.0 111.0075 30.0 111.0438 65.0 112.986801 281.0 113.023399 122.0 115.973198 15.0 119.033798 61.0 129.018005 81.0 131.033493 25.0 137.023499 76.0 142.997299 29.0 143.033905 28.0 145.013596 22.0 155.034698 73.0 161.044693 71.0 163.060394 77.0 165.770294 14.0 173.008698 97.0 173.044693 674.0 179.055801 18.0 181.070999 999.0 191.019302 41.0 193.071503 159.0 205.035004 20.0 249.139404 15.0 265.056305 18.0 309.119385 55.0 355.125 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322083 PEPMASS=496.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 306.1312 Da; putative annotation: N/A; putative formula: C13H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322083 SCANS=544 87.0121 41.0 144.050003 79.0 144.055695 53.0 146.064407 530.0 172.040604 144.0 188.036301 91.0 190.051407 999.0 232.061096 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322084 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322084 SCANS=545 59.012501 202.0 71.012398 110.0 72.991699 19.0 85.028099 22.0 89.023003 166.0 95.012398 10.0 101.023003 99.0 113.023003 55.0 119.033699 61.0 135.0439 25.0 136.986694 39.0 161.023407 14.0 163.075394 16.0 164.083099 25.0 165.090897 999.0 166.094299 15.0 212.046799 11.0 241.050095 12.0 267.066315 16.0 284.032196 283.0 285.039093 75.0 327.144012 10.0 489.103607 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322085 PEPMASS=321.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322085 SCANS=546 111.007401 25.0 121.028 13.0 133.028198 32.0 134.036194 35.0 135.044006 22.0 137.023193 62.0 139.038696 19.0 161.0233 92.0 178.026093 22.0 193.049698 999.0 205.050293 12.0 216.042297 16.0 222.052704 31.0 237.076202 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322086 PEPMASS=434.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100502 7-Hydroxy-4-methylcoumarin|4-MU|4-Methylumbelliferone|beta-Methylumbelliferone|Hymecromone|Cholestil (delta mass: 258.9693 Da; putative annotation: N/A; putative formula: C11H5N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE90:scan:3339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322086 SCANS=547 55.115898 43.0 56.9119 49.0 59.8316 43.0 60.502602 49.0 79.139297 55.0 91.184601 46.0 93.048401 56.0 93.714996 54.0 99.925697 271.0 105.2174 51.0 106.147903 46.0 119.050301 152.0 131.050293 193.0 133.029205 248.0 147.045197 180.0 147.336502 48.0 150.752701 53.0 157.823395 63.0 166.028198 48.0 175.039993 999.0 207.857498 84.0 207.869598 172.0 253.167999 53.0 341.476288 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322087 PEPMASS=346.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 144.115 Da; putative annotation: N/A; putative formula: C8H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ91_neg_1:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322087 SCANS=548 116.0495 48.0 128.049393 14.0 130.065506 48.0 143.106995 22.0 157.052597 31.0 158.060394 60.0 161.099899 142.0 167.106903 14.0 174.055496 62.0 202.050598 999.0 202.066605 20.0 217.805496 28.0 240.175598 27.0 256.170898 88.0 284.165802 154.0 346.166687 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322088 PEPMASS=457.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 116.0473 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G9_252:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322088 SCANS=549 50.796799 51.0 53.595699 28.0 55.018299 103.0 57.033901 72.0 59.013302 999.0 60.696098 30.0 62.617401 34.0 71.013397 704.0 72.992699 64.0 73.028999 97.0 83.013397 90.0 85.029099 243.0 87.008499 44.0 88.849701 33.0 89.0242 512.0 97.029198 39.0 99.008499 80.0 101.024399 726.0 113.024696 389.0 119.035103 289.0 132.853104 35.0 133.050995 218.0 143.034897 230.0 161.045898 289.0 161.082001 95.0 179.055801 196.0 210.541702 42.0 221.067001 87.0 233.179398 36.0 263.076508 54.0 264.864685 37.0 266.478302 35.0 295.103485 802.0 457.156494 986.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322089 PEPMASS=364.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1F:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322089 SCANS=550 50.2686 37.0 55.082298 31.0 90.908997 38.0 91.711899 38.0 108.019897 38.0 118.220398 32.0 133.015106 137.0 148.748093 40.0 150.041901 999.0 173.459503 316.0 183.325394 37.0 282.084412 766.0 359.682007 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322090 PEPMASS=205.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 17.9024 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:6691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322090 SCANS=551 57.033199 44.0 59.012299 24.0 79.955902 31.0 97.0644 163.0 123.080299 80.0 125.095802 999.0 126.0905 10.0 126.099098 84.0 133.064606 125.0 134.068604 13.0 141.009598 33.0 141.091293 30.0 143.106598 24.0 169.085907 33.0 181.083298 18.0 187.096603 363.0 188.100906 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322091 PEPMASS=688.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 342.1143 Da; putative annotation: N/A; putative formula: C17H26OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322091 SCANS=552 78.958603 23.0 150.979599 11.0 211.001602 17.0 346.056 999.0 688.140808 41.0 688.176392 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322092 PEPMASS=196.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 45.8857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:4720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322092 SCANS=553 59.013599 42.0 68.995697 20.0 71.0131 61.0 89.018303 109.0 101.017799 105.0 112.985603 84.0 113.0243 17.0 119.035004 15.0 131.035004 21.0 133.050598 11.0 149.045502 12.0 151.061096 999.0 178.983704 46.0 196.994202 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322093 PEPMASS=172.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 28.0512 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322093 SCANS=554 116.048897 37.0 126.033302 12.0 127.074501 10.0 128.078293 58.0 130.0858 184.0 144.044006 999.0 145.047607 15.0 154.057297 10.0 172.039093 396.0 172.068695 35.0 172.094604 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322094 PEPMASS=249.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 116.0102 Da; putative annotation: DL-Malic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_18:scan:5469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322094 SCANS=555 71.012703 35.0 72.991997 11.0 87.007599 16.0 88.0392 10.0 89.023201 11.0 115.002502 244.0 129.018097 10.0 132.982193 13.0 133.013107 999.0 133.037201 17.0 134.016403 29.0 228.987396 17.0 248.996597 15.0 249.059998 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322095 PEPMASS=383.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 192.027 Da; putative annotation: Saccharic acid - 30.0 eV; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322095 SCANS=556 57.033699 11.0 71.995796 12.0 77.236397 11.0 85.028503 66.0 87.007698 101.0 111.007698 537.0 129.018402 35.0 173.008408 39.0 191.018906 999.0 202.932404 11.0 221.497101 14.0 301.655304 10.0 303.506287 15.0 347.603485 10.0 357.537903 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322096 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 46.0064 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322096 SCANS=557 51.9828 244.0 52.787998 200.0 59.012901 999.0 62.994499 242.0 70.206001 249.0 71.012901 564.0 81.218498 280.0 85.028099 254.0 87.697701 224.0 89.023499 802.0 89.577698 271.0 101.023598 420.0 102.806198 247.0 108.556297 273.0 119.033897 391.0 124.872398 239.0 158.895203 254.0 165.951797 313.0 179.055695 398.0 194.767395 279.0 201.728302 310.0 208.344894 286.0 217.483597 544.0 235.6642 229.0 246.0802 229.0 294.25769 312.0 341.107697 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322097 PEPMASS=367.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 194.058 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322097 SCANS=558 68.309998 16.0 72.991798 16.0 85.028099 137.0 96.958702 106.0 101.023003 12.0 111.0075 999.0 129.018005 86.0 154.997498 225.0 173.008194 946.0 173.044296 18.0 367.066193 22.0 367.104614 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322098 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:14396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322098 SCANS=559 59.013901 999.0 89.0243 537.0 101.024803 348.0 104.3162 227.0 113.024696 318.0 119.035202 283.0 179.055405 233.0 267.243713 237.0 383.118988 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322099 PEPMASS=290.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322099 SCANS=560 89.023003 308.0 122.0625 270.0 123.031998 181.0 129.056702 185.0 136.038193 285.0 150.053406 999.0 168.062103 634.0 172.077393 963.0 184.076202 111.0 290.10849 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322100 PEPMASS=351.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Isoascorbic acid (delta mass: 176.0288 Da; putative annotation: N/A; putative formula: C4H9N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322100 SCANS=561 59.013302 24.0 71.014603 26.0 73.0336 22.0 87.007797 73.0 115.002197 319.0 135.029999 22.0 135.035706 22.0 175.023193 999.0 177.728302 25.0 267.071899 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322101 PEPMASS=336.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 157.1002 Da; putative annotation: N/A; putative formula: C10H11N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322101 SCANS=562 50.013401 250.0 59.009102 44.0 59.012299 796.0 71.012299 622.0 85.027702 25.0 89.022797 992.0 101.022797 148.0 113.022598 181.0 126.376503 24.0 131.033203 44.0 143.033295 39.0 149.043396 34.0 156.092407 999.0 161.043396 27.0 179.054596 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322102 PEPMASS=433.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 92.0281 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:6777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322102 SCANS=563 50.0965 131.0 59.012798 483.0 61.987301 168.0 65.448097 116.0 71.012703 298.0 72.846901 119.0 77.4589 113.0 86.9468 112.0 89.023201 417.0 101.023201 243.0 109.028503 999.0 113.023201 278.0 116.927498 121.0 119.0336 206.0 124.840698 118.0 125.035698 111.0 130.086395 178.0 130.6492 115.0 136.126007 108.0 137.061905 116.0 197.0448 121.0 204.663803 132.0 244.385605 126.0 271.165894 729.0 371.160004 170.0 430.923309 135.0 433.138214 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322103 PEPMASS=665.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 324.2292 Da; putative annotation: N/A; putative formula: C19H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:12628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322103 SCANS=564 50.8717 32.0 51.058601 27.0 52.3009 25.0 52.493401 25.0 54.6707 27.0 56.729401 27.0 58.233501 28.0 59.013199 407.0 69.152496 30.0 71.013298 347.0 85.028999 45.0 87.0084 97.0 87.751503 30.0 89.024101 667.0 89.026604 18.0 90.027496 30.0 91.914597 70.0 99.0084 35.0 101.0243 286.0 108.822701 32.0 109.601196 34.0 112.985703 58.0 113.0243 267.0 119.034897 290.0 119.4981 36.0 123.2649 32.0 125.0243 49.0 129.504501 31.0 143.034805 63.0 151.485504 36.0 159.029205 32.0 161.045502 63.0 171.102402 113.0 173.054398 38.0 179.055801 181.0 195.139206 110.0 207.158401 34.0 217.488098 32.0 238.768799 30.0 277.217285 131.0 295.227692 999.0 296.230896 199.0 341.10849 229.0 485.675903 34.0 640.075806 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322104 PEPMASS=416.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 237.0271 Da; putative annotation: N/A; putative formula: C10H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322104 SCANS=565 53.239101 79.0 59.014 555.0 59.525501 74.0 63.009701 82.0 71.014099 520.0 72.993103 418.0 74.024902 243.0 83.868103 68.0 89.024597 566.0 101.024696 204.0 113.024399 96.0 119.034897 163.0 143.036102 92.0 161.047195 76.0 179.050598 601.0 206.169296 76.0 341.063293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322105 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dioxotetrahydrofuran-3-yl)acetic acid (delta mass: 46.0422 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322105 SCANS=566 59.0131 32.0 69.033997 706.0 71.013298 83.0 85.029198 23.0 87.0448 10.0 113.024498 564.0 115.0037 13.0 157.014206 999.0 203.056 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322106 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:3774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322106 SCANS=567 59.013199 594.0 65.891296 64.0 71.013298 966.0 72.992599 168.0 82.137299 66.0 85.028999 172.0 87.0084 84.0 89.0242 999.0 101.024399 315.0 103.768097 66.0 108.557404 70.0 113.0243 169.0 119.035004 276.0 121.029297 218.0 123.045303 285.0 136.710602 73.0 141.141205 69.0 143.035004 83.0 179.055695 397.0 225.126404 72.0 274.657715 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322107 PEPMASS=454.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 195.9539 Da; putative annotation: N/A; putative formula: C2H4N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322107 SCANS=568 78.959503 241.0 78.963799 14.0 96.970497 999.0 138.980392 55.0 168.989395 43.0 199.000397 54.0 259.022491 972.0 356.998413 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322108 PEPMASS=711.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 370.1626 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322108 SCANS=569 53.486198 31.0 54.1576 33.0 57.2589 33.0 59.012501 999.0 65.471497 32.0 71.012497 462.0 73.028198 98.0 76.3853 36.0 77.575996 35.0 83.012497 82.0 85.027901 107.0 87.007004 50.0 89.023102 642.0 91.797699 182.0 96.989998 36.0 100.723 43.0 101.023003 682.0 108.901604 42.0 111.759003 41.0 113.023102 320.0 113.762199 36.0 114.676903 39.0 119.033897 312.0 125.0233 68.0 128.034195 64.0 131.033798 89.0 137.022903 48.0 141.986603 38.0 161.044403 160.0 163.112 55.0 179.055405 150.0 207.1026 146.0 221.065903 428.0 369.155487 84.0 387.166901 336.0 549.218689 342.0 549.375122 76.0 564.192017 55.0 607.761108 43.0 669.96051 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322109 PEPMASS=521.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ROSMARINIC ACID (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322109 SCANS=570 72.991699 116.0 109.028099 27.0 123.043701 32.0 133.028198 55.0 135.0439 114.0 161.0233 999.0 162.026596 19.0 179.033905 131.0 180.041107 11.0 197.044601 229.0 243.066101 15.0 254.0578 42.0 297.112915 23.0 298.048004 36.0 323.09201 19.0 341.102386 25.0 359.076996 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322110 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS307:Urine_19_Top10_posneg_neg:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322110 SCANS=571 100.040298 33.0 100.040802 33.0 116.0494 49.0 116.050003 92.0 116.050598 131.0 116.051201 115.0 116.051804 69.0 116.052399 28.0 118.066002 30.0 118.066597 33.0 128.049606 26.0 128.050293 43.0 128.050995 48.0 128.051697 32.0 131.035507 48.0 131.036194 163.0 131.036896 318.0 131.037598 474.0 131.0383 443.0 131.039001 278.0 131.039703 125.0 131.040405 34.0 144.043198 66.0 144.044006 210.0 144.0448 373.0 144.045593 505.0 144.046494 413.0 144.047302 247.0 144.048096 91.0 146.045303 26.0 146.046097 35.0 146.046906 27.0 146.0578 29.0 146.058594 103.0 146.059494 353.0 146.060303 679.0 146.061096 999.0 146.061996 917.0 146.062805 571.0 146.063599 252.0 146.064499 71.0 172.0401 37.0 172.041107 42.0 172.042206 29.0 190.048294 66.0 190.049606 136.0 190.050797 210.0 190.052094 206.0 190.053299 132.0 190.054596 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322111 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322111 SCANS=572 54.458099 14.0 57.033001 65.0 58.0047 20.0 59.012501 616.0 64.856796 14.0 66.953499 14.0 71.012398 701.0 72.991501 60.0 73.027901 44.0 75.003304 20.0 75.007301 392.0 81.9963 15.0 83.0121 27.0 85.028099 592.0 87.007401 382.0 89.017601 33.0 89.023003 639.0 91.038498 30.0 94.513603 15.0 95.012398 129.0 99.007202 201.0 101.022903 89.0 102.199097 16.0 103.001999 57.0 104.034103 36.0 105.036903 21.0 110.0709 22.0 111.007301 26.0 112.015404 17.0 113.015099 21.0 113.023003 999.0 115.001999 38.0 117.017998 124.0 119.033501 72.0 124.482101 17.0 129.017395 48.0 130.321594 15.0 131.033493 53.0 135.028397 28.0 147.249496 14.0 149.044006 30.0 154.061005 16.0 157.013596 17.0 175.023407 33.0 205.070099 19.0 207.049896 58.0 237.573502 15.0 249.060394 87.0 267.071686 663.0 267.115906 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322112 PEPMASS=861.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 666.2207 Da; putative annotation: N/A; putative formula: C29H38N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_1:scan:6099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322112 SCANS=573 75.007599 76.0 87.007599 17.0 99.007599 20.0 129.018204 101.0 159.029007 31.0 177.039597 27.0 195.005707 12.0 195.050095 999.0 196.053604 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322113 PEPMASS=422.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 251.9425 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:2488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322113 SCANS=574 71.012398 26.0 71.409897 12.0 81.032997 15.0 99.0438 12.0 109.028198 188.0 119.015701 17.0 127.038803 658.0 128.042404 14.0 171.029099 999.0 172.032394 25.0 189.087402 64.0 211.069504 275.0 232.924606 75.0 423.135101 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322114 PEPMASS=623.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 452.3145 Da; putative annotation: N/A; putative formula: C27H48OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322114 SCANS=575 71.012398 24.0 72.004997 13.0 81.033203 18.0 99.043701 16.0 109.028198 188.0 127.038902 674.0 128.042206 20.0 171.029007 999.0 172.032501 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322115 PEPMASS=455.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 212.0717 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_E:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322115 SCANS=576 61.987 44.0 74.0056 11.0 156.084198 10.0 165.1026 13.0 166.086502 67.0 175.042496 15.0 199.090607 34.0 200.074707 138.0 209.092896 20.0 243.080902 999.0 244.083801 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322116 PEPMASS=519.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 260.0287 Da; putative annotation: N/A; putative formula: C11H9N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_Mix_marco_Phosp_Meta_Conc_220517_Neg-448:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322116 SCANS=577 78.957497 102.0 96.968201 999.0 138.978806 63.0 168.989502 90.0 199.000198 152.0 223.000305 23.0 259.022003 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322117 PEPMASS=254.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322117 SCANS=578 66.0336 999.0 80.049301 43.0 95.012703 22.0 96.9589 13.0 99.0438 12.0 106.028503 20.0 108.044296 209.0 110.023598 865.0 114.037003 45.0 122.059998 17.0 122.096298 16.0 124.0392 50.0 136.003098 42.0 136.039398 236.0 154.013901 138.0 154.050095 620.0 164.071304 23.0 166.085907 28.0 168.066299 33.0 176.070801 30.0 210.058701 140.0 210.077194 126.0 210.112701 14.0 254.066696 822.0 254.103104 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322118 PEPMASS=427.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Phe (delta mass: 150.0482 Da; putative annotation: N/A; putative formula: C4H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322118 SCANS=579 59.0144 14.0 91.055199 29.0 129.102493 178.0 130.087601 33.0 141.101303 16.0 147.043304 51.0 151.085007 16.0 154.087601 22.0 157.0345 11.0 163.088593 17.0 164.073502 73.0 182.082108 24.0 185.045105 51.0 193.044601 24.0 233.166306 84.0 277.071411 22.0 277.1297 66.0 277.155609 999.0 313.175507 39.0 427.182098 36.0 427.234314 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322119 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.1104 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096848_n:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322119 SCANS=580 52.307701 100.0 52.766399 92.0 58.304798 123.0 59.012299 797.0 66.611504 111.0 69.005302 101.0 71.012398 657.0 74.521599 104.0 89.022903 999.0 101.023201 340.0 113.022903 196.0 119.033501 404.0 126.508797 122.0 131.531006 120.0 136.8461 111.0 143.034805 172.0 179.055099 201.0 187.2854 136.0 190.878403 119.0 196.378006 115.0 204.266296 133.0 319.600891 129.0 338.500885 116.0 384.471802 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322120 PEPMASS=754.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 542.2777 Da; putative annotation: N/A; putative formula: C25H42N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322120 SCANS=581 79.953201 13.0 79.953903 14.0 79.954498 43.0 79.9552 167.0 79.955902 474.0 79.956596 803.0 79.957199 999.0 79.957901 748.0 79.958603 427.0 79.959297 139.0 79.959999 42.0 79.960602 19.0 79.961304 14.0 80.961998 10.0 80.9627 39.0 80.963402 136.0 80.964104 264.0 80.964798 392.0 80.9655 363.0 80.966202 227.0 80.966904 101.0 80.967598 29.0 80.9683 11.0 92.0495 17.0 92.0504 24.0 92.051201 21.0 92.052002 13.0 120.043503 11.0 120.0448 18.0 120.045998 20.0 120.047302 14.0 132.041504 37.0 132.042999 91.0 132.044403 149.0 132.045898 169.0 132.047302 118.0 132.048706 63.0 132.050201 19.0 211.986404 15.0 211.989304 18.0 211.992203 59.0 211.995193 215.0 211.998093 448.0 212.001007 696.0 212.003906 697.0 212.006897 450.0 212.009796 219.0 212.012695 65.0 212.015701 23.0 212.0186 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322121 PEPMASS=538.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 357.1033 Da; putative annotation: N/A; putative formula: C11H15N7O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322121 SCANS=582 69.0075 16.0 69.008102 39.0 69.008598 66.0 69.009201 77.0 69.009697 55.0 69.0103 30.0 83.023399 32.0 83.024101 58.0 83.024902 80.0 83.025597 68.0 83.026299 41.0 83.027 15.0 96.0186 27.0 96.019501 47.0 96.020401 60.0 96.021301 45.0 96.022202 25.0 110.033897 20.0 110.035004 35.0 110.036102 44.0 110.037201 33.0 110.0383 18.0 122.022102 19.0 122.023399 28.0 122.024597 26.0 122.025902 16.0 138.026505 38.0 138.028 110.0 138.029495 187.0 138.031097 238.0 138.032593 181.0 138.034103 104.0 138.035706 33.0 166.010803 15.0 166.012802 21.0 166.014893 17.0 181.021805 14.0 181.024094 23.0 181.026398 29.0 181.028702 86.0 181.031006 304.0 181.033295 635.0 181.035706 989.0 181.037994 999.0 181.040298 648.0 181.042603 316.0 181.044907 90.0 181.047195 29.0 181.0495 22.0 181.051804 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322122 PEPMASS=407.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 195.0577 Da; putative annotation: N/A; putative formula: C6H15NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322122 SCANS=583 79.953003 13.0 79.953697 16.0 79.954399 37.0 79.955101 133.0 79.955704 418.0 79.956398 740.0 79.9571 999.0 79.957802 814.0 79.958504 485.0 79.959099 179.0 79.959801 50.0 79.960503 18.0 79.961197 15.0 80.962601 25.0 80.963203 91.0 80.963898 193.0 80.9646 303.0 80.965302 308.0 80.966003 201.0 80.966698 99.0 80.9674 29.0 92.0494 14.0 92.050301 21.0 92.051102 20.0 92.051903 12.0 120.044502 18.0 120.0457 20.0 120.046997 14.0 131.035706 12.0 131.037094 18.0 131.038498 18.0 132.041306 26.0 132.042694 71.0 132.044205 119.0 132.045593 145.0 132.047104 107.0 132.048492 60.0 132.049896 19.0 211.985992 12.0 211.988907 14.0 211.991898 42.0 211.994797 150.0 211.997696 327.0 212.000595 518.0 212.003601 544.0 212.0065 361.0 212.009399 183.0 212.012299 54.0 212.015305 17.0 212.018204 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322123 PEPMASS=557.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 345.1131 Da; putative annotation: N/A; putative formula: C8H19N5O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322123 SCANS=584 79.953201 18.0 79.953903 20.0 79.954597 55.0 79.9552 200.0 79.955902 510.0 79.956596 846.0 79.957298 999.0 79.957901 718.0 79.958603 395.0 79.959297 122.0 79.959999 35.0 79.960701 19.0 80.9627 40.0 80.963402 134.0 80.964104 249.0 80.964798 356.0 80.9655 312.0 80.966202 191.0 80.966904 79.0 80.967598 21.0 92.049599 20.0 92.0504 27.0 92.051201 22.0 93.032997 26.0 93.033897 43.0 93.034698 46.0 93.035599 31.0 93.0364 16.0 120.0448 20.0 120.045998 20.0 131.037201 16.0 132.041504 34.0 132.042892 82.0 132.044403 135.0 132.045807 152.0 132.047195 105.0 132.048706 56.0 132.050095 17.0 194.044998 18.0 194.047607 17.0 211.992203 54.0 211.995102 201.0 211.998001 416.0 212.001007 644.0 212.003906 639.0 212.006805 412.0 212.009796 200.0 212.012695 60.0 212.015594 22.0 212.018494 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322124 PEPMASS=615.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 308.1003 Da; putative annotation: N/A; putative formula: C16H21O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3051:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322124 SCANS=585 119.049301 660.0 143.048904 586.0 145.027405 58.0 146.071106 11.0 151.780502 18.0 163.034103 36.0 187.039597 999.0 237.095596 21.0 307.098602 788.0 308.097992 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322125 PEPMASS=227.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 15.4977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322125 SCANS=586 79.955902 999.0 80.955597 10.0 80.963699 450.0 81.951599 49.0 82.959602 29.0 92.049103 53.0 118.028397 12.0 120.044197 15.0 124.015503 16.0 131.036697 14.0 132.044205 334.0 133.047699 36.0 146.059906 37.0 148.051804 15.0 150.054794 11.0 153.055099 15.0 162.054993 31.0 212.001602 311.0 213.004898 31.0 213.996506 15.0 226.017197 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322126 PEPMASS=333.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 166.0489 Da; putative annotation: N/A; putative formula: C6H6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_61_Top10_posneg_neg:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322126 SCANS=587 69.008598 20.0 69.008797 38.0 69.009102 57.0 69.009399 56.0 69.009598 35.0 69.009903 15.0 75.007797 21.0 75.008102 53.0 75.0084 88.0 75.008698 106.0 75.009003 76.0 75.0093 41.0 96.019402 26.0 96.019798 54.0 96.020302 83.0 96.020699 82.0 96.021202 52.0 96.021599 24.0 97.003899 17.0 97.004303 23.0 97.004799 19.0 124.013298 39.0 124.014 120.0 124.014603 213.0 124.015297 288.0 124.0159 237.0 124.016602 141.0 124.017303 51.0 142.025803 15.0 142.026596 14.0 165.037399 28.0 165.038406 98.0 165.039398 187.0 165.040405 275.0 165.041397 250.0 165.042404 155.0 165.043396 67.0 165.044403 18.0 167.015503 19.0 167.016495 22.0 167.017502 64.0 167.018494 234.0 167.019501 550.0 167.020599 893.0 167.021606 999.0 167.022598 691.0 167.023605 366.0 167.024704 110.0 167.025696 33.0 167.026703 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322127 PEPMASS=317.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 142.1052 Da; putative annotation: N/A; putative formula: C3H10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_86_Top10_posneg_neg:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322127 SCANS=588 57.034199 92.0 59.013302 95.0 71.013 170.0 71.013199 323.0 71.013496 476.0 71.013802 438.0 71.014099 269.0 71.014397 113.0 72.992401 145.0 72.992699 239.0 72.992996 280.0 72.993301 198.0 72.993599 106.0 75.008301 133.0 75.008598 176.0 75.008904 139.0 85.028603 241.0 85.028999 508.0 85.029297 795.0 85.029701 823.0 85.030098 541.0 85.030403 267.0 87.008499 92.0 87.008904 112.0 95.0131 97.0 95.013603 165.0 95.014 207.0 95.014397 154.0 99.008301 166.0 99.008698 240.0 99.009201 216.0 99.009697 132.0 103.003502 102.0 103.003998 101.0 113.023102 302.0 113.023598 632.0 113.0242 985.0 113.024803 999.0 113.025299 649.0 113.025902 317.0 141.089706 105.0 141.0905 348.0 141.091293 637.0 141.092102 893.0 141.092896 765.0 141.093704 464.0 141.094498 187.0 193.034607 112.0 193.035904 132.0 193.037094 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322128 PEPMASS=409.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 182.0895 Da; putative annotation: N/A; putative formula: C2H6N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322128 SCANS=589 82.0317 29.0 112.040901 37.0 116.071899 31.0 119.051498 11.0 127.087997 93.0 135.045807 24.0 154.074493 18.0 155.083801 25.0 155.119797 18.0 163.040207 34.0 181.050797 88.0 183.114197 767.0 226.376694 26.0 227.1035 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322129 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.1369 Da; putative annotation: N/A; putative formula: C9H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F10:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322129 SCANS=590 50.686199 69.0 53.644299 84.0 59.0131 646.0 59.192101 89.0 59.5956 90.0 60.227299 75.0 61.9818 80.0 71.013298 517.0 83.049797 142.0 89.024002 999.0 100.290703 93.0 101.024101 224.0 113.024498 186.0 119.035004 385.0 124.437897 97.0 179.056396 321.0 187.8862 94.0 211.585693 104.0 212.352707 117.0 250.937698 110.0 278.184814 117.0 326.64859 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322130 PEPMASS=541.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDC_n_3_6_3:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322130 SCANS=591 244.095505 35.0 282.114288 117.0 285.099915 149.0 286.10791 25.0 288.086487 10.0 445.166809 626.0 473.196014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322131 PEPMASS=392.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 197.0626 Da; putative annotation: N/A; putative formula: C8H11N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322131 SCANS=592 75.008202 74.0 76.011597 30.0 85.028999 16.0 87.008202 37.0 88.011597 10.0 99.008202 69.0 100.011497 31.0 129.0186 204.0 130.022003 120.0 159.029205 13.0 160.0327 12.0 177.039505 18.0 178.043106 22.0 195.050201 999.0 196.053497 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322132 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.1213 Da; putative annotation: N/A; putative formula: C15H17N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B6:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322132 SCANS=593 51.8064 68.0 59.0131 976.0 68.336502 77.0 69.298401 66.0 71.0131 698.0 74.741402 80.0 85.029198 99.0 89.023903 999.0 101.024002 189.0 102.3013 72.0 113.0243 156.0 119.035301 116.0 125.453903 85.0 153.056 104.0 160.274704 78.0 165.045898 82.0 220.074997 119.0 232.762405 100.0 235.098999 90.0 325.071899 185.0 326.079803 98.0 341.104004 199.0 355.755188 84.0 356.089386 142.0 356.128296 173.0 371.112488 262.0 371.152191 189.0 401.161285 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322133 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1107 Da; putative annotation: N/A; putative formula: C15H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D5:scan:88 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322133 SCANS=594 58.250401 98.0 59.013302 432.0 71.013199 589.0 71.016899 84.0 79.858002 115.0 87.520302 92.0 89.0242 999.0 99.008904 309.0 101.0243 236.0 113.0252 153.0 125.024696 631.0 131.035599 195.0 157.454605 114.0 160.162796 103.0 162.296707 110.0 175.599197 101.0 179.056702 234.0 233.068207 369.0 293.089813 472.0 296.944092 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322134 PEPMASS=333.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 158.0936 Da; putative annotation: N/A; putative formula: C8H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322134 SCANS=595 85.029503 109.0 95.013702 68.0 98.948502 12.0 99.182198 14.0 99.870201 13.0 101.512199 14.0 103.003601 34.0 104.566002 13.0 106.502098 13.0 107.2146 14.0 111.302803 14.0 113.0243 999.0 128.034897 16.0 131.034698 26.0 131.187195 13.0 131.423798 14.0 131.444305 16.0 131.452896 30.0 131.466507 78.0 131.472504 43.0 131.477997 28.0 131.492798 25.0 131.500702 26.0 131.505707 29.0 131.518906 18.0 131.5578 16.0 139.076401 17.0 139.764603 13.0 140.706497 12.0 140.9841 14.0 156.935501 13.0 157.014297 21.0 157.0867 448.0 165.637497 16.0 175.024506 821.0 183.075607 15.0 189.216293 16.0 193.035004 640.0 198.684692 20.0 198.700104 13.0 206.261307 12.0 210.329803 13.0 218.896896 13.0 221.678604 13.0 227.063904 19.0 238.118393 13.0 252.124695 37.0 286.513885 13.0 292.781006 13.0 322.7146 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322135 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060148:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322135 SCANS=596 85.029503 105.0 95.013802 65.0 103.003601 25.0 113.024399 999.0 131.034607 15.0 131.468506 20.0 131.473999 11.0 131.478302 16.0 131.482803 26.0 131.489594 32.0 131.494904 17.0 131.503403 26.0 131.509399 23.0 131.524094 13.0 157.013901 16.0 167.107498 390.0 175.024597 871.0 193.035202 105.0 325.200989 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322136 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060148:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322136 SCANS=597 85.029404 73.0 93.026199 10.0 95.013802 49.0 103.0037 21.0 111.081596 29.0 113.0243 792.0 131.411407 10.0 131.442307 21.0 131.450195 16.0 131.456406 12.0 131.466507 42.0 131.473907 38.0 131.483704 21.0 131.496307 21.0 131.504395 18.0 131.5103 27.0 131.519104 12.0 131.554901 11.0 157.013901 11.0 173.081604 579.0 175.013794 11.0 175.024506 999.0 193.034805 58.0 294.888885 10.0 304.996094 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322137 PEPMASS=548.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:3205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322137 SCANS=598 78.959099 34.0 140.0121 26.0 152.996201 11.0 196.038406 111.0 214.048904 25.0 283.264709 999.0 284.268005 150.0 480.310303 296.0 481.31369 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322138 PEPMASS=271.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_15NEG:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322138 SCANS=599 50.484798 34.0 52.810902 33.0 58.875099 38.0 69.771896 34.0 72.959801 37.0 74.024498 137.0 75.475502 30.0 75.974297 35.0 79.425301 38.0 84.005203 34.0 86.6064 37.0 88.8564 33.0 93.591698 34.0 109.022202 33.0 111.380096 35.0 116.050598 421.0 117.410301 34.0 127.138702 39.0 130.066498 38.0 136.143295 36.0 142.066101 147.0 156.999603 37.0 159.093002 121.0 159.735703 40.0 173.474792 89.0 186.056107 48.0 196.746307 40.0 197.894104 36.0 203.002594 42.0 203.072403 66.0 203.082901 999.0 207.939606 55.0 225.065308 241.0 234.861298 37.0 257.137909 40.0 271.069885 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322139 PEPMASS=515.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 303.143 Da; putative annotation: N/A; putative formula: C12H21N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322139 SCANS=600 59.935699 25.0 63.727699 22.0 67.307404 23.0 79.955803 311.0 80.9636 334.0 91.7929 53.0 94.601601 30.0 132.044296 88.0 212.001694 999.0 266.40979 32.0 355.068604 55.0 370.212799 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322140 PEPMASS=741.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 532.1225 Da; putative annotation: N/A; putative formula: C26H28O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-ACR12b:scan:5682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322140 SCANS=601 55.0173 11.0 57.033001 60.0 59.012199 18.0 71.012001 26.0 75.007103 11.0 83.011902 11.0 84.020103 27.0 85.027802 999.0 87.007004 15.0 101.022797 16.0 103.002197 20.0 111.007401 38.0 129.017899 122.0 133.012695 22.0 147.028503 144.0 163.038696 11.0 173.008102 41.0 191.018707 619.0 193.049393 18.0 209.029404 999.0 223.045105 32.0 355.066803 34.0 385.078491 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322141 PEPMASS=389.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 216.0193 Da; putative annotation: N/A; putative formula: C9H13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:6186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322141 SCANS=602 72.991501 23.0 85.028 186.0 92.111198 12.0 96.958504 52.0 98.954399 31.0 99.007301 15.0 101.022697 17.0 111.007401 999.0 111.015503 13.0 129.017899 82.0 135.043793 17.0 137.138397 10.0 154.997696 182.0 173.008194 302.0 173.023697 12.0 261.010803 32.0 389.09491 42.0 389.165802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322142 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 168.0518 Da; putative annotation: N/A; putative formula: C9H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:3962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322142 SCANS=603 81.045197 16.0 93.045197 67.0 108.055901 12.0 110.071602 27.0 127.0504 32.0 129.018402 17.0 136.050903 31.0 137.034805 83.0 145.061005 72.0 154.061295 999.0 173.473602 16.0 176.043198 13.0 195.049896 52.0 322.111694 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322143 PEPMASS=885.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380726-01_C25H33NO6_(2'R,6'S,8a'S)-4,7'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6'-yl acetate (delta mass: 443.2289 Da; putative annotation: N/A; putative formula: C18H38NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322143 SCANS=604 176.034805 17.0 177.042999 49.0 209.031799 14.0 382.202515 151.0 400.213501 45.0 442.224091 999.0 443.227814 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322144 PEPMASS=869.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epicatechin CollisionEnergy:205060 (delta mass: 580.157 Da; putative annotation: N/A; putative formula: C30H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322144 SCANS=605 69.0345 29.0 81.034599 46.0 83.013901 71.0 93.034698 41.0 95.013901 15.0 95.050201 66.0 97.029404 98.0 108.021797 43.0 109.029503 354.0 117.034599 11.0 121.029701 50.0 122.0373 61.0 123.045197 249.0 125.024399 167.0 135.045303 31.0 137.024399 134.0 138.032196 17.0 139.039993 54.0 145.029602 19.0 146.037506 21.0 149.024307 58.0 150.032104 17.0 151.0401 77.0 159.045105 48.0 160.053101 24.0 161.024704 13.0 161.060699 50.0 162.032196 18.0 163.040298 15.0 164.011597 31.0 165.019699 51.0 167.034805 14.0 173.060806 21.0 175.040298 18.0 175.076706 23.0 179.034805 63.0 187.040497 39.0 188.047897 34.0 201.055603 15.0 202.063904 20.0 203.071701 90.0 205.050705 81.0 221.082397 38.0 227.071899 20.0 245.082001 267.0 289.071991 999.0 290.073914 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322145 PEPMASS=353.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 180.217 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12e:scan:6084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322145 SCANS=606 72.991402 47.0 83.012199 11.0 85.027802 210.0 99.007004 10.0 101.022598 13.0 110.9991 15.0 111.007103 999.0 117.017998 36.0 129.017807 79.0 135.043304 34.0 154.997101 202.0 173.007706 294.0 179.0336 31.0 191.018402 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322146 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Gallocatechin (delta mass: 176.0684 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41LM_BESC-360-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run208:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322146 SCANS=607 99.045197 20.0 125.024399 117.0 137.024506 37.0 139.0401 28.0 143.035004 16.0 165.019394 47.0 167.035004 38.0 175.061203 115.0 179.035004 53.0 202.078796 41.0 219.066299 37.0 221.045593 21.0 261.076904 19.0 305.066589 999.0 305.084686 11.0 305.098511 11.0 481.157288 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322147 PEPMASS=309.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 155.0695 Da; putative annotation: N/A; putative formula: C6H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_62_EMR_04_62_JC_Hilic_neg-EMR_04_62_JC:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322147 SCANS=608 93.045197 68.0 108.056396 13.0 110.072197 34.0 132.029495 16.0 136.051102 28.0 137.034897 79.0 154.061996 999.0 309.168915 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322148 PEPMASS=371.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 162.2198 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:5292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322148 SCANS=609 55.0172 11.0 57.032902 31.0 59.0121 24.0 71.0121 35.0 72.991402 13.0 84.019897 36.0 85.027802 612.0 89.022697 23.0 92.191597 11.0 103.001999 15.0 111.007301 44.0 129.017899 53.0 133.012695 58.0 135.0439 12.0 147.028305 52.0 173.007797 30.0 179.0336 13.0 191.018494 376.0 191.036102 16.0 209.029205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322149 PEPMASS=356.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM831851 Chloramphenicol|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:40_OS10_M_SAMPLE_Env_D4_Neg:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322149 SCANS=610 78.033501 27.0 82.944702 33.0 84.007599 13.0 121.028198 223.0 122.0233 31.0 125.950699 23.0 126.934502 48.0 148.039307 46.0 150.0186 17.0 151.026306 319.0 152.034103 727.0 159.031799 17.0 166.013794 16.0 166.050003 13.0 176.034393 167.0 179.044998 11.0 194.045105 208.0 219.040207 19.0 237.051697 22.0 249.051407 56.0 257.033508 356.0 321.005005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322150 PEPMASS=354.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 179.0578 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322150 SCANS=611 85.029503 29.0 95.013802 21.0 103.0037 11.0 113.024399 345.0 131.462494 13.0 131.472305 12.0 131.479004 13.0 131.484802 19.0 131.498795 15.0 134.061005 52.0 175.024597 450.0 178.050797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322151 PEPMASS=452.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 257.1025 Da; putative annotation: N/A; putative formula: C11H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322151 SCANS=612 75.008698 49.0 87.008499 11.0 99.008698 22.0 129.019394 122.0 159.029999 18.0 177.041 25.0 195.050507 999.0 196.054504 39.0 210.252899 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322152 PEPMASS=578.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 383.1434 Da; putative annotation: N/A; putative formula: C17H26N3O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322152 SCANS=613 75.008797 56.0 87.008698 18.0 99.008797 18.0 129.019394 128.0 159.029999 15.0 177.040604 27.0 195.051102 999.0 211.716202 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322153 PEPMASS=253.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:013_QC:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322153 SCANS=614 75.008698 44.0 87.008598 16.0 99.008904 25.0 129.019394 118.0 159.029999 18.0 177.040802 24.0 195.050507 999.0 196.054504 66.0 252.055206 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322154 PEPMASS=537.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 358.1409 Da; putative annotation: N/A; putative formula: C12H26N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322154 SCANS=615 58.005402 49.0 59.013199 475.0 66.504097 46.0 66.617401 57.0 71.013298 714.0 72.992699 134.0 85.029198 167.0 87.008202 90.0 89.0242 898.0 95.013397 70.0 101.0242 278.0 106.970001 46.0 108.021896 90.0 109.029099 126.0 113.024399 163.0 119.034897 423.0 123.009102 63.0 136.016602 908.0 143.035095 82.0 149.024307 91.0 150.032196 137.0 151.039993 999.0 151.051193 93.0 160.052902 155.0 161.045395 68.0 165.054703 78.0 175.039398 49.0 175.075806 80.0 179.055893 287.0 187.039795 92.0 188.048706 90.0 191.071793 59.0 205.087601 46.0 235.077698 60.0 243.066696 57.0 251.070297 69.0 263.071198 135.0 279.06601 166.0 293.082489 81.0 294.089905 53.0 309.07959 70.0 309.1138 121.0 318.705414 48.0 323.093811 51.0 324.100006 59.0 327.123688 550.0 339.123291 613.0 357.134186 53.0 376.065002 59.0 435.222198 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322155 PEPMASS=533.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322155 SCANS=616 85.029503 17.0 87.008698 29.0 111.008797 189.0 129.019394 22.0 173.009201 22.0 191.019699 999.0 191.0354 16.0 191.056107 40.0 202.078796 48.0 202.095901 11.0 341.109192 14.0 487.167206 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322156 PEPMASS=396.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2',3'-cyclic monophosphate (delta mass: 67.9865 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322156 SCANS=617 78.958603 86.0 96.969704 11.0 134.038696 30.0 134.041199 44.0 134.046707 999.0 134.053802 13.0 135.044495 14.0 135.050903 36.0 173.523697 17.0 192.990097 20.0 328.014099 11.0 328.044312 352.0 329.047699 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322157 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 186.0893 Da; putative annotation: N/A; putative formula: C9H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060078:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322157 SCANS=618 85.029602 81.0 95.014 49.0 103.003899 19.0 113.024498 732.0 129.019501 11.0 131.034897 14.0 131.422104 10.0 131.441101 25.0 131.451401 27.0 131.463593 22.0 131.466995 24.0 131.478104 42.0 131.482407 45.0 131.486206 21.0 131.495193 16.0 131.504593 23.0 131.513596 13.0 131.521103 17.0 131.533905 16.0 141.091995 29.0 157.014206 21.0 168.296906 12.0 175.024796 999.0 185.081894 843.0 185.117798 19.0 193.035294 173.0 207.4711 10.0 230.342697 11.0 243.132004 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322158 PEPMASS=725.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 363.0582 Da; putative annotation: N/A; putative formula: C10H14N5O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:2722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322158 SCANS=619 211.000305 16.0 362.050995 999.0 442.014099 17.0 442.031311 32.0 725.109375 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322159 PEPMASS=693.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 347.0755 Da; putative annotation: N/A; putative formula: C15H13N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322159 SCANS=620 211.006393 15.0 346.061707 999.0 347.059204 17.0 426.039703 10.0 693.134094 100.0 693.157776 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322160 PEPMASS=837.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 496.2502 Da; putative annotation: N/A; putative formula: C29H33N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322160 SCANS=621 51.705601 155.0 58.768299 159.0 59.012901 769.0 68.693802 138.0 71.013 507.0 86.857101 142.0 87.407501 171.0 89.024101 729.0 90.781601 179.0 99.9338 208.0 101.024101 485.0 108.163597 170.0 113.0243 265.0 119.035004 350.0 206.672607 185.0 221.066895 340.0 323.096985 213.0 375.084686 214.0 390.110291 161.0 402.263885 206.0 777.336975 999.0 812.333984 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322161 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octanedioic acid CollisionEnergy:205060 (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:2509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322161 SCANS=622 54.597198 11.0 57.033798 71.0 57.131802 12.0 57.2542 10.0 66.8582 10.0 71.013397 13.0 75.008301 14.0 83.050102 153.0 109.065102 61.0 111.081299 999.0 122.958702 25.0 129.091507 71.0 142.065598 20.0 150.954102 26.0 159.635895 14.0 171.101807 12.0 173.081299 383.0 247.117798 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322162 PEPMASS=649.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 308.0719 Da; putative annotation: N/A; putative formula: C15H16O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322162 SCANS=623 59.014099 999.0 59.017899 48.0 64.124702 36.0 71.014198 413.0 73.0299 26.0 75.582901 26.0 83.014297 41.0 85.029999 65.0 89.024803 537.0 89.031303 49.0 101.024803 403.0 113.025002 189.0 118.592102 30.0 119.0355 205.0 120.3321 24.0 125.874496 54.0 307.064789 204.0 323.059387 32.0 324.304993 29.0 325.072815 136.0 337.07431 67.0 349.072205 29.0 369.012512 56.0 382.474792 25.0 397.006287 173.0 398.015198 39.0 413.000305 67.0 437.048004 60.0 437.512787 24.0 440.997101 66.0 455.057495 104.0 473.017609 117.0 474.032104 77.0 488.095795 33.0 515.085815 41.0 532.089722 77.0 544.0755 41.0 545.097412 33.0 546.099304 55.0 547.106812 333.0 548.115173 35.0 549.116516 74.0 575.125122 34.0 576.107178 138.0 577.117371 737.0 609.116516 27.0 613.095093 377.0 649.184875 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322163 PEPMASS=1095.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 738.4159 Da; putative annotation: N/A; putative formula: C45H59N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:6263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322163 SCANS=624 81.934502 15.0 179.108704 46.0 245.155594 35.0 271.135712 26.0 289.145813 36.0 295.209106 14.0 311.2034 52.0 313.218689 107.0 339.197815 302.0 357.208496 999.0 375.220001 22.0 737.406677 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322164 PEPMASS=459.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 230.0553 Da; putative annotation: N/A; putative formula: C17H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322164 SCANS=625 92.0504 23.0 100.0411 108.0 116.051399 177.0 142.067093 93.0 156.070496 25.0 156.083603 15.0 168.082596 16.0 183.091904 45.0 185.108505 254.0 228.365707 11.0 229.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322165 PEPMASS=455.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 228.0747 Da; putative annotation: N/A; putative formula: C9H12N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322165 SCANS=626 82.030899 10.0 112.041397 15.0 116.071899 11.0 127.087303 32.0 155.113495 13.0 183.112793 319.0 226.382599 12.0 227.103394 999.0 293.149292 26.0 365.165802 35.0 455.178589 36.0 455.258301 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322166 PEPMASS=743.667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 534.637 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:5203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322166 SCANS=627 57.033001 11.0 85.027901 211.0 129.018005 23.0 133.013107 16.0 147.028702 19.0 191.018906 205.0 209.029694 999.0 210.032898 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322167 PEPMASS=488.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 278.1019 Da; putative annotation: N/A; putative formula: C12H14N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322167 SCANS=628 122.035301 13.0 123.033699 43.0 130.089005 30.0 136.113403 21.0 149.045593 25.0 168.104507 58.0 191.518997 25.0 192.102707 999.0 209.131104 17.0 210.017807 52.0 210.113693 888.0 227.140305 45.0 254.102005 90.0 289.059814 20.0 488.241394 39.0 488.261505 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322168 PEPMASS=226.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-methionine (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3E:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322168 SCANS=629 61.513302 21.0 66.7192 25.0 73.6642 22.0 81.524803 25.0 84.045097 153.0 85.457603 22.0 98.0606 87.0 98.064102 20.0 112.039902 67.0 123.901001 29.0 125.899399 64.0 127.896797 27.0 129.032394 27.0 134.737198 22.0 142.050598 385.0 142.912292 25.0 148.037399 41.0 148.043503 468.0 152.297394 26.0 173.458603 204.0 179.785095 21.0 179.972794 20.0 190.054001 999.0 190.063904 49.0 211.806 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322169 PEPMASS=320.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 125.9932 Da; putative annotation: N/A; putative formula: C9H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:8041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322169 SCANS=630 118.966599 15.0 122.964104 18.0 132.961807 38.0 158.941101 900.0 194.917801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322170 PEPMASS=556.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 297.9963 Da; putative annotation: N/A; putative formula: C11H6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322170 SCANS=631 50.470699 18.0 77.511398 17.0 82.840302 16.0 90.413597 17.0 96.9599 119.0 97.804901 18.0 99.329002 19.0 124.972 19.0 138.970093 154.0 168.980499 40.0 173.462402 59.0 198.991501 573.0 199.995193 203.0 200.600906 17.0 258.028687 999.0 258.041107 14.0 258.044495 30.0 259.032104 832.0 260.354797 17.0 270.800903 17.0 304.617493 18.0 313.911285 17.0 323.632294 18.0 349.015411 17.0 556.023987 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322171 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.0687 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322171 SCANS=632 55.018101 38.0 57.033901 45.0 59.013199 665.0 69.033997 52.0 71.013298 527.0 72.992599 38.0 74.0242 170.0 81.034401 49.0 83.013496 51.0 83.049896 83.0 85.029099 68.0 87.008598 47.0 89.024101 643.0 95.014 43.0 99.0457 32.0 101.021797 336.0 111.011002 32.0 112.068001 37.0 113.015602 181.0 114.044403 34.0 116.0597 999.0 117.063202 39.0 119.019501 239.0 126.041397 40.0 131.020401 35.0 141.052505 40.0 142.037506 164.0 143.021393 50.0 150.079407 32.0 152.095306 75.0 155.069199 876.0 156.073593 44.0 156.127197 39.0 171.139008 34.0 179.045197 152.0 180.0923 64.0 182.109894 37.0 195.105301 72.0 197.084503 435.0 209.159103 80.0 211.138504 47.0 215.133698 88.0 221.087708 39.0 241.114899 33.0 253.154205 71.0 255.132004 171.0 295.166687 53.0 297.144897 79.0 313.107697 43.0 341.107605 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322172 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 38.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322172 SCANS=633 57.505299 72.0 58.005501 106.0 59.013199 999.0 60.016701 89.0 60.966999 92.0 61.141701 86.0 67.100998 69.0 71.013298 713.0 71.634399 91.0 73.4869 105.0 76.759598 93.0 87.645203 78.0 89.024101 770.0 92.038498 159.0 92.044296 234.0 101.021797 358.0 105.076698 83.0 113.015999 216.0 119.019897 271.0 161.033295 106.0 179.0457 345.0 181.098999 95.0 216.985596 95.0 227.893799 94.0 304.019196 90.0 341.109589 243.0 352.739502 104.0 356.848389 93.0 368.824799 111.0 379.082306 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322173 PEPMASS=212.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:fumigatus+Cu_deltadmaW_neg:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322173 SCANS=634 52.1856 52.0 54.779499 65.0 59.042702 56.0 61.9869 166.0 71.434898 58.0 71.763298 65.0 72.991699 75.0 82.028297 185.0 92.021301 162.0 95.012497 85.0 97.028 162.0 99.0075 111.0 110.023201 66.0 123.0439 444.0 124.0392 483.0 132.343094 67.0 133.234604 71.0 140.041794 65.0 150.054901 999.0 168.065308 568.0 194.016907 235.0 212.027405 254.0 212.059799 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322174 PEPMASS=614.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 402.1553 Da; putative annotation: N/A; putative formula: C20H18N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322174 SCANS=635 71.0131 12.0 78.958298 11.0 79.956802 598.0 80.9646 329.0 92.050102 11.0 92.0812 28.0 96.959702 28.0 113.0243 22.0 123.045097 12.0 132.045502 143.0 163.039993 11.0 212.002304 999.0 213.005005 85.0 213.997696 21.0 223.061005 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322175 PEPMASS=398.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 217.1204 Da; putative annotation: N/A; putative formula: C12H15N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-rhizo-S1_Run695:scan:3543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322175 SCANS=636 59.013199 19.0 71.013298 30.0 73.029099 12.0 75.012398 39.0 77.028099 22.0 85.029297 11.0 89.024002 35.0 101.024399 56.0 119.035103 14.0 125.074402 99.0 153.096802 25.0 163.061295 23.0 171.120407 52.0 181.071701 999.0 182.074707 10.0 216.113403 906.0 398.191589 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322176 PEPMASS=152.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322176 SCANS=637 66.034401 48.0 82.029503 659.0 84.008797 15.0 96.045403 14.0 98.024597 54.0 106.030098 26.0 108.045898 10.0 109.017303 25.0 110.0252 999.0 124.040901 51.0 126.020203 85.0 152.035904 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322177 PEPMASS=248.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 112.9958 Da; putative annotation: N/A; putative formula: C4H5NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322177 SCANS=638 59.013199 24.0 71.013199 10.0 75.008202 145.0 78.958603 14.0 88.0401 11.0 89.024002 49.0 96.969398 59.0 101.0242 18.0 117.019302 22.0 119.035004 19.0 135.029907 999.0 136.033203 115.0 137.033997 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322178 PEPMASS=295.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Pro (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:11_b3t1_blank:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322178 SCANS=639 74.493103 11.0 79.463097 11.0 82.065201 53.0 84.080803 17.0 96.044998 16.0 112.075897 36.0 114.055099 391.0 116.411697 11.0 130.086395 27.0 183.149902 27.0 227.139893 999.0 231.189301 19.0 258.634705 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322179 PEPMASS=416.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 204.0392 Da; putative annotation: N/A; putative formula: C7H12N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322179 SCANS=640 53.959099 30.0 54.324001 24.0 61.7486 29.0 62.902199 28.0 67.304604 35.0 79.955803 397.0 80.963799 291.0 86.185799 30.0 104.503502 38.0 132.044006 87.0 212.001694 999.0 331.229095 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322180 PEPMASS=295.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid (delta mass: 57.9581 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Acetyl_CoA_NAD_mix-444:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322180 SCANS=641 67.239403 29.0 67.243401 66.0 79.955902 454.0 80.963799 11.0 97.269897 13.0 106.9795 50.0 193.065308 11.0 237.090897 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322181 PEPMASS=270.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,8-Dihydroxy-3-methylisocoumarin (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322181 SCANS=642 65.006599 24.0 81.037498 62.0 91.056099 12.0 105.035202 14.0 119.050499 19.0 123.045197 59.0 147.0439 99.0 149.023697 224.0 150.031006 20.0 176.010605 28.0 176.104904 16.0 191.034607 999.0 192.036697 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322182 PEPMASS=693.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine Monophosphate (delta mass: 347.0633 Da; putative annotation: N/A; putative formula: C10H14N5O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_01:scan:7044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322182 SCANS=643 78.958 424.0 96.968597 119.0 134.046204 18.0 150.979294 15.0 211.0009 47.0 346.055695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322183 PEPMASS=629.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 307.0902 Da; putative annotation: N/A; putative formula: C11H17NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_16:scan:7109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322183 SCANS=644 78.958 352.0 96.968597 150.0 138.979202 16.0 181.061203 11.0 211.000702 33.0 279.038391 30.0 322.044403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322184 PEPMASS=565.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 224.1042 Da; putative annotation: N/A; putative formula: C6H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322184 SCANS=645 59.012402 665.0 60.300598 40.0 61.986801 163.0 65.444298 47.0 69.1054 43.0 71.012398 398.0 72.9916 210.0 73.028198 55.0 85.028099 104.0 87.007202 196.0 88.986504 73.0 89.023003 849.0 91.801804 119.0 99.043503 64.0 101.022797 275.0 109.028099 49.0 112.384201 53.0 113.023003 317.0 119.033798 246.0 121.517403 50.0 135.044495 280.0 135.116501 62.0 146.937805 51.0 161.023499 67.0 161.044601 97.0 161.095795 88.0 179.034607 92.0 179.054092 60.0 179.069595 54.0 179.106705 562.0 195.065399 74.0 207.065903 112.0 223.097 999.0 230.0961 57.0 265.108002 92.0 408.745209 53.0 409.158386 60.0 409.679108 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322185 PEPMASS=591.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 250.1202 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322185 SCANS=646 59.009399 43.0 59.012402 849.0 64.140701 36.0 71.008499 47.0 71.012398 652.0 72.991798 89.0 83.012604 63.0 85.027901 119.0 87.007004 42.0 89.022903 999.0 95.011803 81.0 95.048599 38.0 96.958603 70.0 96.968002 51.0 97.028099 34.0 99.043701 152.0 101.023003 431.0 109.028 44.0 113.023003 455.0 117.07 36.0 117.2416 36.0 119.033501 319.0 121.028099 50.0 123.042397 35.0 131.0336 45.0 135.043594 217.0 143.033798 39.0 147.043701 45.0 159.043503 38.0 161.023193 109.0 161.045502 36.0 161.132401 193.0 173.132401 34.0 179.033798 60.0 179.054794 73.0 181.736801 46.0 185.132401 267.0 187.111801 368.0 196.514297 35.0 197.0448 38.0 203.143204 45.0 205.122498 371.0 229.122604 260.0 231.1035 42.0 249.1129 230.0 273.113586 69.0 283.133606 53.0 291.123199 72.0 346.07959 38.0 512.213013 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322186 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 288.063 Da; putative annotation: N/A; putative formula: C10H17N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322186 SCANS=647 109.028 13.0 121.028 11.0 133.028107 32.0 134.035904 31.0 135.043793 43.0 137.023193 59.0 139.0383 16.0 161.023193 106.0 178.026093 19.0 179.034195 29.0 187.038895 11.0 193.049698 999.0 194.053207 11.0 215.033707 34.0 216.042007 123.0 289.071411 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322187 PEPMASS=304.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 123.0924 Da; putative annotation: N/A; putative formula: C5H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run719:scan:3911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322187 SCANS=648 59.013302 34.0 71.013397 27.0 73.029503 11.0 85.029099 14.0 89.024101 48.0 101.024597 63.0 119.0355 12.0 122.085602 491.0 141.016907 66.0 163.060898 19.0 181.071793 999.0 183.7276 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322188 PEPMASS=477.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 298.2513 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B1:scan:1889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322188 SCANS=649 59.013199 639.0 63.297298 102.0 71.013298 502.0 89.0242 999.0 94.672501 146.0 101.0242 214.0 103.0466 138.0 113.024597 186.0 118.991798 126.0 138.055893 121.0 277.251404 112.0 297.243286 562.0 305.671906 112.0 351.813995 126.0 389.101501 141.0 464.98761 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322189 PEPMASS=603.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 262.2294 Da; putative annotation: N/A; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:6217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322189 SCANS=650 59.012402 740.0 69.560898 447.0 69.564903 999.0 71.012299 691.0 73.027901 482.0 83.0121 310.0 85.708 217.0 87.007301 283.0 89.022903 446.0 96.778702 496.0 101.023102 379.0 111.293701 212.0 113.022598 322.0 119.033203 205.0 161.442307 195.0 279.232697 894.0 293.247406 412.0 341.108185 642.0 439.802612 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322190 PEPMASS=478.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 137.0851 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322190 SCANS=651 59.0103 19.0 59.0131 313.0 71.013298 147.0 85.029198 31.0 89.024101 226.0 99.008904 10.0 101.0242 104.0 113.0243 67.0 119.034897 131.0 131.034607 13.0 143.034805 14.0 161.046097 26.0 179.056396 107.0 341.109009 999.0 361.118286 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322191 PEPMASS=217.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Aspartic acid (delta mass: 84.9762 Da; putative annotation: N/A; putative formula: CH-1N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322191 SCANS=652 61.988098 154.0 70.0298 10.0 71.013603 69.0 72.009499 21.0 88.040199 972.0 114.018799 80.0 115.003502 348.0 132.0298 999.0 173.013306 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322192 PEPMASS=639.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 298.1571 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097148_n:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322192 SCANS=653 59.012402 999.0 71.009003 69.0 71.012299 625.0 85.027802 113.0 89.022797 453.0 90.723396 93.0 101.022797 509.0 113.022797 379.0 119.0336 202.0 161.046097 103.0 223.443405 93.0 237.770294 102.0 262.855286 86.0 264.13501 110.0 312.677399 90.0 315.161499 624.0 477.212708 189.0 639.268005 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322193 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0578 Da; putative annotation: Arabitol; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322193 SCANS=654 51.733398 36.0 55.601101 36.0 57.033699 41.0 58.005402 58.0 59.013199 594.0 71.013298 865.0 72.992599 180.0 85.029297 201.0 89.0242 999.0 95.014 48.0 96.516296 46.0 101.024399 344.0 107.050201 47.0 113.024597 191.0 119.034698 419.0 128.867798 44.0 143.034805 60.0 151.060806 253.0 161.045593 130.0 175.250397 43.0 179.056305 552.0 278.042206 54.0 313.113708 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322194 PEPMASS=261.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322194 SCANS=655 59.013599 98.0 71.013702 68.0 72.992996 189.0 73.029404 35.0 85.029404 53.0 89.0243 135.0 95.013496 14.0 96.959801 28.0 101.0243 74.0 103.003601 172.0 113.024399 289.0 129.019302 35.0 131.034897 116.0 133.014206 42.0 149.045303 10.0 157.014099 40.0 163.024796 25.0 175.024994 50.0 193.035294 999.0 261.029114 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322195 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:4445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322195 SCANS=656 53.3894 15.0 74.866203 15.0 75.008499 22.0 83.5438 15.0 92.050598 24.0 92.065804 17.0 100.040398 142.0 110.065399 17.0 116.050598 161.0 116.556 18.0 142.065994 45.0 148.527695 19.0 185.108307 129.0 229.078201 19.0 229.098206 999.0 251.080795 48.0 297.095093 119.0 297.135315 150.0 297.243988 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322196 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 85.0141 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_PlasmaSRM1950:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322196 SCANS=657 53.706402 31.0 72.008904 44.0 74.798599 29.0 87.316399 29.0 93.709801 36.0 116.191902 29.0 119.198303 38.0 144.044998 100.0 146.061096 286.0 172.039703 50.0 190.050903 999.0 190.0672 73.0 207.077499 85.0 258.039093 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322197 PEPMASS=450.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 257.1028 Da; putative annotation: N/A; putative formula: C11H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322197 SCANS=658 59.013599 68.0 71.013702 46.0 72.992996 122.0 73.029503 25.0 85.029297 35.0 89.024399 80.0 101.0243 46.0 103.0037 102.0 113.024399 180.0 129.019104 20.0 131.035004 89.0 133.014008 25.0 157.014099 35.0 163.024704 24.0 175.024597 46.0 193.035294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322198 PEPMASS=451.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 258.0469 Da; putative annotation: N/A; putative formula: C21H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322198 SCANS=659 59.013599 87.0 71.013702 51.0 72.992996 176.0 73.029404 27.0 85.029503 36.0 89.024399 120.0 101.024399 62.0 101.035301 13.0 103.0037 147.0 113.024399 206.0 113.036003 12.0 129.019302 29.0 131.035004 103.0 133.014099 37.0 149.045593 15.0 157.013794 27.0 163.024796 20.0 175.024994 48.0 192.051102 14.0 193.035294 999.0 235.057297 96.0 451.081085 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322199 PEPMASS=273.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322199 SCANS=660 79.9562 19.0 96.959 58.0 134.036301 77.0 149.059692 113.0 178.026199 165.0 193.001999 11.0 193.005203 12.0 193.049698 999.0 194.053207 63.0 229.016205 10.0 273.006897 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322200 PEPMASS=524.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 218.0692 Da; putative annotation: N/A; putative formula: C11H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-ACR12c:scan:6324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322200 SCANS=661 58.028198 42.0 74.023102 157.0 86.023003 82.0 87.054802 29.0 90.000198 17.0 92.189697 12.0 96.958397 16.0 99.054901 127.0 101.070503 24.0 107.060097 10.0 116.0158 17.0 124.039299 12.0 125.033997 20.0 127.049599 16.0 128.033798 624.0 135.055099 27.0 141.065796 36.0 143.0448 999.0 143.0569 14.0 145.060394 49.0 146.0448 90.0 153.065506 74.0 160.006104 301.0 166.097198 40.0 167.045105 80.0 167.0811 27.0 170.031799 12.0 171.039795 21.0 171.075897 14.0 177.0327 90.0 179.044907 226.0 181.061798 18.0 184.108093 16.0 185.055893 49.0 192.076996 22.0 193.034698 10.0 197.056305 49.0 202.037506 31.0 210.087494 226.0 213.032898 18.0 217.061203 64.0 228.064102 13.0 228.0979 25.0 231.044907 11.0 242.078094 30.0 254.078094 343.0 272.088806 474.0 288.06601 130.0 306.076508 936.0 311.825714 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322201 PEPMASS=319.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Phe (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322201 SCANS=662 73.040901 295.0 74.022301 13.0 91.056099 34.0 103.055801 25.0 130.0849 43.0 147.044907 169.0 164.071106 203.0 177.102005 50.0 221.094406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322202 PEPMASS=591.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 250.1205 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322202 SCANS=663 50.765999 136.0 56.911499 139.0 59.013 999.0 59.759899 124.0 65.4235 116.0 67.886597 114.0 71.0131 642.0 72.7621 121.0 75.3022 120.0 75.836403 117.0 80.698601 122.0 83.049896 222.0 87.814697 117.0 89.024002 955.0 90.178398 121.0 93.117699 112.0 95.219101 122.0 96.959999 249.0 101.024399 521.0 102.099998 127.0 106.175102 123.0 111.768501 138.0 113.024696 320.0 116.086899 134.0 119.035004 368.0 121.029503 161.0 125.0243 229.0 125.180901 125.0 132.475204 136.0 147.0448 177.0 147.338394 122.0 161.133896 437.0 169.014206 625.0 178.556702 155.0 179.056595 120.0 184.516998 123.0 187.113297 534.0 204.400208 134.0 205.087402 396.0 205.1241 462.0 229.124298 155.0 231.029602 959.0 249.113403 653.0 301.000092 277.0 327.124695 236.0 332.4375 162.0 365.047913 192.0 374.059692 153.0 429.178192 178.0 467.161102 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322203 PEPMASS=326.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_F8_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322203 SCANS=664 79.955803 11.0 96.958702 145.0 138.969498 370.0 146.937302 22.0 160.951508 36.0 168.979996 38.0 183.011002 15.0 197.0271 41.0 198.034698 12.0 198.991196 669.0 220.973297 118.0 258.028992 999.0 325.184509 433.0 326.187897 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322204 PEPMASS=586.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Gln (delta mass: 342.1149 Da; putative annotation: N/A; putative formula: C9H14N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_08:scan:4369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322204 SCANS=665 115.086197 18.0 127.049797 53.0 145.060806 15.0 182.128799 117.0 200.140106 34.0 208.107605 13.0 226.118393 201.0 244.129303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322205 PEPMASS=402.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 234.11 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322205 SCANS=666 61.987202 13.0 91.0532 16.0 108.045502 118.0 122.0298 14.0 122.051102 18.0 122.061401 160.0 123.042603 28.0 136.039093 19.0 138.054993 88.0 150.0242 51.0 150.056 529.0 151.036407 20.0 157.103607 21.0 165.056503 32.0 166.050705 209.0 168.047501 22.0 168.066498 999.0 180.042099 33.0 190.0914 46.0 200.090897 47.0 244.074203 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322206 PEPMASS=227.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 46.0312 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322206 SCANS=667 59.012699 65.0 71.012703 42.0 74.023598 20.0 81.664703 15.0 87.007401 24.0 89.023003 53.0 91.175499 18.0 97.028297 15.0 99.007698 153.0 101.023003 58.0 110.619003 16.0 113.023003 64.0 113.034302 50.0 120.750504 17.0 127.0392 227.0 130.050903 21.0 139.074997 36.0 140.070297 37.0 144.368195 17.0 151.967606 15.0 154.086594 85.0 155.068298 15.0 155.082108 19.0 156.102097 17.0 163.059998 29.0 165.054199 20.0 165.1026 75.0 166.086594 19.0 168.807999 17.0 169.013107 34.0 181.070908 999.0 183.113205 386.0 183.138306 33.0 184.059296 20.0 209.042694 19.0 210.075897 19.0 227.030106 35.0 227.055695 806.0 227.1035 597.0 227.128601 96.0 227.165695 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322207 PEPMASS=1613.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1076.3419 Da; putative annotation: N/A; putative formula: C54H60N8O8S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_GE4_01_8227:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322207 SCANS=668 89.023201 13.0 101.023903 12.0 113.0233 19.0 119.034798 28.0 121.029099 999.0 122.032303 28.0 131.049896 96.0 149.059799 44.0 161.047302 11.0 175.039307 130.0 179.058105 20.0 193.051605 31.0 253.070602 99.0 254.0746 14.0 355.104004 97.0 356.111298 14.0 371.134186 11.0 375.109802 42.0 537.161926 704.0 538.165894 120.0 539.166382 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322208 PEPMASS=601.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Grevillic acid (delta mass: 422.1207 Da; putative annotation: N/A; putative formula: C18H18N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322208 SCANS=669 59.012501 11.0 72.991699 11.0 109.028198 12.0 133.028198 74.0 134.035995 51.0 135.0439 999.0 136.047501 25.0 137.023193 39.0 149.059402 11.0 150.031097 14.0 151.038803 11.0 161.0233 65.0 165.054596 12.0 175.038895 12.0 177.018494 21.0 177.054596 12.0 178.026001 26.0 179.033997 964.0 180.037506 30.0 192.042603 14.0 193.049698 46.0 197.0448 13.0 221.044601 28.0 373.092407 210.0 374.094604 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322209 PEPMASS=222.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_A4_n:scan:24 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322209 SCANS=670 81.044502 10.0 93.044403 50.0 109.039497 12.0 110.0709 19.0 136.050598 20.0 137.034393 64.0 154.061096 999.0 155.064499 30.0 176.043304 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322210 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 210.1046 Da; putative annotation: N/A; putative formula: C15H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322210 SCANS=671 50.297901 20.0 59.009602 32.0 59.012402 585.0 71.008598 34.0 71.012299 419.0 72.9916 27.0 73.028 23.0 74.771004 21.0 78.957397 41.0 85.028099 63.0 86.224899 22.0 87.007202 23.0 89.0177 47.0 89.023003 867.0 89.028503 44.0 101.023102 322.0 107.381302 20.0 113.023003 243.0 119.0336 298.0 131.033707 43.0 143.033798 71.0 153.055206 46.0 161.044998 25.0 169.631607 29.0 179.055801 79.0 185.684296 26.0 195.066101 28.0 197.045395 130.0 209.079193 265.0 211.060806 41.0 239.055405 218.0 269.067596 29.0 285.112915 32.0 299.079498 51.0 311.096313 28.0 324.102386 25.0 325.108185 89.0 326.116394 55.0 339.12439 36.0 340.134613 37.0 341.103394 621.0 341.142487 50.0 356.126892 513.0 356.841309 29.0 371.150391 999.0 398.776215 25.0 425.019989 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322211 PEPMASS=381.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 39.9894 Da; putative annotation: N/A; putative formula: C2HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322211 SCANS=672 59.012501 467.0 61.987099 31.0 71.012497 307.0 72.991898 34.0 85.028198 89.0 87.007301 30.0 89.023102 513.0 90.026497 46.0 96.9589 454.0 101.023102 251.0 108.0205 42.0 113.0233 121.0 118.979301 42.0 119.033699 204.0 125.023499 42.0 131.034393 35.0 138.031693 31.0 143.033401 40.0 152.917603 40.0 160.977402 31.0 160.989899 32.0 161.044495 71.0 178.931793 42.0 179.055695 266.0 180.059097 49.0 181.071106 125.0 196.942795 81.0 203.001205 52.0 210.905106 35.0 221.011795 91.0 228.870605 58.0 242.877502 31.0 246.881607 137.0 246.920303 32.0 256.909302 52.0 257.045502 83.0 301.034912 35.0 304.866302 35.0 310.865387 53.0 314.876404 143.0 315.072388 55.0 341.108887 210.0 342.113892 91.0 343.124786 999.0 344.128815 269.0 345.131104 41.0 379.089386 151.0 380.092102 58.0 381.049805 49.0 381.094696 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322212 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 204.0643 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_11_HILICneg:scan:14281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322212 SCANS=673 53.7766 137.0 59.014 999.0 71.014198 513.0 73.0299 207.0 89.024902 654.0 90.028297 178.0 101.024902 540.0 113.025002 408.0 119.035599 249.0 127.9963 171.0 161.046906 541.0 162.096207 169.0 179.055695 380.0 180.059998 171.0 181.062302 208.0 221.066803 714.0 222.070297 297.0 223.071899 560.0 388.210602 181.0 511.570587 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322213 PEPMASS=162.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 27.046 Da; putative annotation: N/A; putative formula: C2H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:12_1_clavu_M_SAMPLE_OE_5-Media_7_A12_Neg:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322213 SCANS=674 72.991501 109.0 77.0131 83.0 80.012901 94.0 81.044296 64.0 82.028397 67.0 87.007202 49.0 90.008499 44.0 91.028702 999.0 92.012703 60.0 92.024002 126.0 92.378403 47.0 93.007896 127.0 94.028397 67.0 95.023499 48.0 105.044296 52.0 106.039497 62.0 107.023499 161.0 108.007401 56.0 109.0392 84.0 117.0439 69.0 118.039497 82.0 119.023201 125.0 120.019096 66.0 120.031403 43.0 120.0429 69.0 120.055099 192.0 121.039497 205.0 121.050301 48.0 122.010902 87.0 132.029694 51.0 132.054901 63.0 134.034698 188.0 135.018707 362.0 135.029999 149.0 135.038803 75.0 135.055298 338.0 144.018997 70.0 147.030304 54.0 162.029205 385.0 162.065994 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322214 PEPMASS=181.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:3594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322214 SCANS=675 81.032997 11.0 92.918602 15.0 93.033096 51.0 108.020203 22.0 109.028099 28.0 136.015396 52.0 137.023193 999.0 151.002502 16.0 166.026093 21.0 180.989502 11.0 181.013306 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322215 PEPMASS=314.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 135.0614 Da; putative annotation: N/A; putative formula: C8H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:4712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322215 SCANS=676 50.506401 15.0 55.018299 27.0 57.033798 22.0 58.005299 113.0 59.008598 30.0 59.013199 765.0 60.016602 178.0 62.509899 17.0 69.679703 20.0 71.013397 888.0 72.0168 301.0 72.992699 187.0 73.028702 26.0 73.995903 45.0 81.562103 22.0 83.013397 21.0 85.0289 98.0 86.032501 76.0 87.0084 74.0 88.012001 29.0 89.0242 999.0 90.027496 344.0 95.013603 44.0 96.017197 32.0 100.358398 18.0 101.024399 378.0 102.027802 191.0 102.607903 20.0 113.024597 215.0 114.027702 184.0 119.035004 343.0 120.038498 183.0 131.034805 36.0 132.038101 24.0 137.792206 19.0 143.034897 75.0 144.038101 87.0 144.877106 19.0 151.061005 113.0 152.064606 126.0 161.045593 65.0 162.048996 93.0 179.056 392.0 180.059601 446.0 186.868805 20.0 190.504898 16.0 218.996307 22.0 226.479202 21.0 255.512802 18.0 314.117493 938.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322216 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322216 SCANS=677 56.192699 26.0 56.6101 26.0 58.344398 32.0 59.013699 96.0 64.017403 26.0 64.290497 25.0 71.013802 101.0 73.029404 35.0 73.295403 28.0 76.929802 29.0 78.275398 27.0 81.484001 26.0 85.029602 33.0 86.298302 27.0 89.024399 46.0 101.024498 58.0 114.931 28.0 133.014297 77.0 142.818405 28.0 162.5121 31.0 173.495895 41.0 173.503204 49.0 181.071793 870.0 184.546799 29.0 202.078796 999.0 202.089203 15.0 202.095901 237.0 202.100601 143.0 202.107407 51.0 217.048599 205.0 217.065506 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322217 PEPMASS=863.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoerucin (delta mass: 443.0382 Da; putative annotation: N/A; putative formula: C14H21NO9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:2569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322217 SCANS=678 63.961498 12.0 74.990097 284.0 79.956497 162.0 80.964302 23.0 85.028603 11.0 95.951401 536.0 96.959198 999.0 136.939407 17.0 178.036102 18.0 195.033295 11.0 216.897095 14.0 259.013 23.0 420.046509 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322218 PEPMASS=448.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 242.0901 Da; putative annotation: N/A; putative formula: C10H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0169_1:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322218 SCANS=679 51.519798 11.0 51.521198 11.0 58.0285 30.0 70.028603 26.0 91.0541 18.0 147.044296 55.0 159.927307 11.0 164.070908 296.0 206.070297 14.0 206.081802 999.0 207.085205 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322219 PEPMASS=548.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 186.0369 Da; putative annotation: N/A; putative formula: C9H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322219 SCANS=680 78.958099 47.0 211.006699 32.0 362.055908 999.0 504.109009 79.0 548.13623 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322220 PEPMASS=498.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 176.0342 Da; putative annotation: N/A; putative formula: C7H14O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322220 SCANS=681 78.958504 37.0 138.983398 23.0 175.026199 34.0 211.003998 37.0 304.068695 11.0 306.06131 68.0 322.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322221 PEPMASS=458.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 111.9897 Da; putative annotation: N/A; putative formula: C5H5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322221 SCANS=682 78.959 112.0 96.9646 12.0 96.970398 37.0 134.046005 29.0 346.053192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322222 PEPMASS=461.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 290.049 Da; putative annotation: N/A; putative formula: C10H15N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322222 SCANS=683 71.012497 24.0 71.558502 14.0 81.033096 16.0 99.0438 12.0 109.028099 199.0 119.015701 38.0 127.038803 661.0 128.041702 18.0 171.029007 999.0 172.032501 37.0 211.069702 54.0 443.278503 25.0 461.291412 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322223 PEPMASS=725.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_G:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322223 SCANS=684 59.012402 273.0 71.012398 257.0 73.028 45.0 85.028099 29.0 87.007301 152.0 89.023003 499.0 101.023003 420.0 113.023102 186.0 116.927002 53.0 119.0336 141.0 125.023201 75.0 131.033798 47.0 143.033905 193.0 149.044601 22.0 161.044601 140.0 179.055298 609.0 203.055695 58.0 221.066101 174.0 323.098206 22.0 341.109314 83.0 383.119812 999.0 384.122803 74.0 425.128906 24.0 443.138306 10.0 485.1521 69.0 665.214417 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322224 PEPMASS=728.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine (delta mass: 486.1697 Da; putative annotation: N/A; putative formula: C23H22N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322224 SCANS=685 78.957497 40.0 81.044403 15.0 91.028702 27.0 109.039299 439.0 110.034599 97.0 152.045395 80.0 242.077805 999.0 402.011108 11.0 402.997711 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322225 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin CollisionEnergy:102040 (delta mass: 244.0886 Da; putative annotation: N/A; putative formula: C18H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_05:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322225 SCANS=686 74.0056 10.0 96.936501 14.0 96.942596 22.0 122.095901 18.0 156.084 14.0 165.102203 12.0 166.086502 67.0 199.090897 17.0 200.0746 115.0 209.092896 11.0 243.080795 999.0 487.168091 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322226 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 192.0632 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322226 SCANS=687 59.013199 38.0 71.013298 30.0 75.008202 112.0 85.029099 39.0 87.0084 24.0 89.024101 52.0 96.969398 50.0 99.008598 38.0 101.0242 34.0 111.008698 10.0 113.024399 20.0 119.034897 17.0 128.035294 18.0 129.019302 118.0 135.029907 39.0 159.0298 64.0 161.045502 15.0 165.040207 19.0 176.935806 15.0 177.040405 29.0 179.056 48.0 191.019699 12.0 191.056107 245.0 192.059402 33.0 193.060501 14.0 195.050903 999.0 196.054199 76.0 200.056305 13.0 209.066605 28.0 341.108612 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322227 PEPMASS=1401.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 954.3161 Da; putative annotation: N/A; putative formula: C61H50N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322227 SCANS=688 148.751007 21.0 151.002594 16.0 173.532806 32.0 178.996597 14.0 255.028595 14.0 271.02359 33.0 300.026001 365.0 301.033813 341.0 447.0914 999.0 448.094513 53.0 745.731384 12.0 895.184875 17.0 1377.567017 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322228 PEPMASS=611.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 416.153 Da; putative annotation: N/A; putative formula: C15H28O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322228 SCANS=689 75.008301 43.0 89.024002 34.0 99.008102 35.0 111.009003 21.0 129.0186 101.0 159.029099 60.0 173.538406 287.0 173.556595 27.0 184.001099 32.0 195.050705 999.0 195.066498 24.0 196.054306 45.0 229.4095 22.0 237.062103 27.0 269.087494 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322229 PEPMASS=1187.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1592 Da; putative annotation: N/A; putative formula: C19H36N2O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322229 SCANS=690 173.547897 30.0 227.034302 17.0 229.049393 15.0 255.029099 38.0 256.035614 11.0 257.044403 18.0 284.032013 317.0 285.039703 558.0 286.043304 32.0 593.150513 999.0 594.153503 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322230 PEPMASS=574.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 268.2046 Da; putative annotation: N/A; putative formula: C17H24N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322230 SCANS=691 58.028702 60.0 74.023804 209.0 82.0289 14.0 86.023804 88.0 86.7108 12.0 87.055397 19.0 90.0009 16.0 96.959198 26.0 97.039597 20.0 99.055397 145.0 101.071098 28.0 111.055099 14.0 112.039299 13.0 125.035004 22.0 127.050598 29.0 128.0345 689.0 135.042694 11.0 135.055801 38.0 141.066193 44.0 143.045395 999.0 145.061295 52.0 146.045197 102.0 153.066299 82.0 155.0811 12.0 160.006897 319.0 166.097794 59.0 167.045898 74.0 167.081894 42.0 170.033798 12.0 171.077103 11.0 177.033401 142.0 179.045807 270.0 179.063202 14.0 181.061096 42.0 184.109406 14.0 185.056396 49.0 192.077896 23.0 197.056107 55.0 210.087997 272.0 213.034302 12.0 228.098999 14.0 242.078705 28.0 254.0784 322.0 255.552994 13.0 267.196899 13.0 272.089111 431.0 274.369385 12.0 288.066803 95.0 306.076904 787.0 370.673309 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322231 PEPMASS=689.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 477.1177 Da; putative annotation: N/A; putative formula: C16H25N5O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322231 SCANS=692 79.953003 14.0 79.953697 17.0 79.954399 35.0 79.955101 128.0 79.955704 411.0 79.956398 733.0 79.9571 999.0 79.957802 824.0 79.958504 492.0 79.959099 186.0 79.959801 53.0 79.960503 20.0 79.961197 15.0 80.962601 33.0 80.963303 119.0 80.963997 252.0 80.9646 396.0 80.965302 406.0 80.966003 265.0 80.966698 131.0 80.9674 37.0 92.049301 16.0 92.050102 25.0 92.051003 24.0 92.051804 15.0 120.044098 18.0 120.045403 23.0 120.0466 17.0 131.035599 13.0 131.037003 20.0 131.038406 20.0 132.041306 28.0 132.042801 77.0 132.044205 130.0 132.045593 160.0 132.047104 118.0 132.048492 67.0 132.050003 21.0 211.985992 14.0 211.988907 16.0 211.991806 49.0 211.994705 183.0 211.997696 408.0 212.000595 651.0 212.003494 695.0 212.0065 467.0 212.009399 240.0 212.012299 72.0 212.015198 23.0 212.018204 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322232 PEPMASS=331.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 150.0533 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:3861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322232 SCANS=693 69.008301 49.0 69.008797 79.0 69.0093 88.0 69.009903 61.0 69.010399 31.0 75.007401 54.0 75.008102 87.0 75.008698 88.0 75.0093 57.0 75.009903 27.0 83.024101 39.0 83.024803 57.0 83.025597 50.0 83.026299 30.0 94.028999 37.0 94.0298 49.0 94.030701 28.0 96.019501 38.0 96.020401 51.0 96.021301 38.0 122.023399 29.0 122.024696 47.0 128.0327 80.0 128.033997 139.0 128.0354 180.0 128.036804 139.0 128.038101 81.0 128.039505 26.0 138.026398 34.0 138.027893 109.0 138.029495 190.0 138.031006 248.0 138.032501 191.0 138.034103 110.0 138.035599 36.0 149.042206 64.0 149.0439 107.0 149.045593 125.0 149.047394 89.0 149.049103 48.0 181.028702 81.0 181.031097 301.0 181.033401 635.0 181.035706 992.0 181.037994 999.0 181.040298 647.0 181.042603 316.0 181.044907 92.0 181.047195 34.0 181.0495 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322233 PEPMASS=623.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 297.1077 Da; putative annotation: N/A; putative formula: C11H15N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322233 SCANS=694 59.013599 69.0 71.013702 19.0 72.992996 10.0 75.008598 55.0 85.029404 175.0 87.008499 19.0 95.013702 59.0 99.008698 80.0 103.0037 84.0 113.024399 999.0 115.003799 14.0 117.019302 46.0 129.019394 38.0 150.055893 234.0 157.013901 29.0 175.024704 476.0 308.077209 13.0 326.088501 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322234 PEPMASS=505.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 312.2092 Da; putative annotation: N/A; putative formula: C21H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:5720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322234 SCANS=695 59.013599 74.0 63.808899 11.0 71.013603 65.0 72.992996 156.0 73.029297 23.0 85.029404 37.0 89.0242 118.0 95.013496 20.0 101.0242 63.0 103.0037 130.0 113.0243 225.0 129.018997 30.0 131.035004 94.0 131.651093 10.0 133.014297 40.0 149.045593 19.0 157.014099 42.0 163.024796 20.0 175.025101 49.0 193.020096 15.0 193.035202 999.0 436.244598 11.0 505.245392 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322235 PEPMASS=282.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 115.9189 Da; putative annotation: N/A; putative formula: C3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:3842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322235 SCANS=696 69.007896 17.0 69.0084 36.0 69.008904 56.0 69.009499 57.0 69.010002 37.0 69.010597 17.0 92.9263 41.0 92.927101 74.0 92.928001 103.0 92.928802 86.0 92.929703 50.0 92.930496 17.0 96.018402 24.0 96.019203 53.0 96.020103 84.0 96.021004 94.0 96.021896 63.0 96.022797 32.0 97.004303 16.0 124.011497 41.0 124.012802 124.0 124.014099 211.0 124.015404 271.0 124.016701 209.0 124.017998 121.0 124.019302 39.0 142.025803 16.0 167.0103 18.0 167.012405 28.0 167.014404 100.0 167.016495 348.0 167.018494 675.0 167.020599 999.0 167.022598 923.0 167.024704 576.0 167.026703 255.0 167.028793 72.0 167.030807 25.0 167.032898 20.0 224.972504 19.0 224.975693 34.0 224.978897 48.0 224.982101 41.0 224.985306 24.0 246.960693 18.0 246.964401 17.0 283.255707 18.0 283.260193 31.0 283.264709 39.0 283.269196 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322236 PEPMASS=303.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 136.0389 Da; putative annotation: N/A; putative formula: C5H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_fullscan3_neg:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322236 SCANS=697 69.008499 22.0 69.008797 41.0 69.009003 58.0 69.0093 52.0 69.009598 32.0 69.009903 12.0 75.008102 14.0 75.0084 23.0 75.008698 25.0 75.009003 17.0 96.019402 29.0 96.019798 56.0 96.020302 81.0 96.020699 74.0 96.021202 45.0 96.021599 18.0 97.003799 17.0 97.004204 23.0 97.0047 18.0 98.024803 12.0 124.012604 15.0 124.013298 47.0 124.014 130.0 124.014603 219.0 124.015297 277.0 124.0159 210.0 124.016602 121.0 124.017197 37.0 135.028595 14.0 135.029297 23.0 135.030106 27.0 135.030807 20.0 142.024902 11.0 142.025696 15.0 142.026505 12.0 167.014297 13.0 167.015396 21.0 167.016403 26.0 167.017395 75.0 167.018402 269.0 167.019394 591.0 167.020493 940.0 167.0215 999.0 167.022507 668.0 167.023499 341.0 167.024597 100.0 167.025604 31.0 167.026596 21.0 167.027603 14.0 203.082794 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322237 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1371 Da; putative annotation: N/A; putative formula: C24H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G6:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322237 SCANS=698 51.760101 122.0 59.013199 615.0 71.013298 641.0 76.0364 127.0 87.008102 190.0 89.024002 999.0 101.024399 290.0 113.024399 228.0 116.928001 238.0 119.035103 262.0 124.048103 136.0 272.565887 160.0 331.388 187.0 355.082489 254.0 385.129913 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322238 PEPMASS=585.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 406.163 Da; putative annotation: N/A; putative formula: C21H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D7:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322238 SCANS=699 53.081799 110.0 59.013199 736.0 60.6922 128.0 62.685799 129.0 63.491699 128.0 71.013397 597.0 74.5914 126.0 89.024101 999.0 101.0243 268.0 113.025002 218.0 119.035202 495.0 139.911102 189.0 167.922302 154.0 179.055801 382.0 183.394302 154.0 199.885895 147.0 209.081406 158.0 211.280899 161.0 233.906693 174.0 316.56601 141.0 410.732208 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322239 PEPMASS=917.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicin (delta mass: 470.0453 Da; putative annotation: N/A; putative formula: C18H18N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322239 SCANS=700 74.989799 199.0 79.9562 171.0 80.964104 20.0 85.028397 10.0 95.951202 617.0 96.9589 999.0 136.939194 40.0 205.043304 18.0 216.896896 18.0 259.01181 21.0 274.989288 13.0 447.053497 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322240 PEPMASS=524.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 345.1214 Da; putative annotation: N/A; putative formula: C18H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F1:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322240 SCANS=701 59.013302 527.0 68.395897 145.0 71.013496 564.0 72.333504 163.0 74.158401 165.0 77.950104 161.0 89.0242 999.0 101.024597 284.0 113.025002 177.0 116.188301 157.0 119.035103 282.0 143.035797 171.0 153.647293 194.0 163.067993 179.0 179.056793 246.0 256.07489 374.0 271.098602 623.0 489.951996 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322241 PEPMASS=254.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PANTOTHENIC ACID - 40.0 eV (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_media_16_MSMS_70_200:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322241 SCANS=702 59.013 26.0 71.0131 101.0 71.0495 502.0 72.008202 15.0 87.008202 33.0 88.039902 999.0 89.043198 44.0 99.0448 111.0 102.956902 11.0 118.0513 14.0 128.035202 111.0 144.967896 12.0 146.082108 537.0 147.085693 20.0 218.103302 333.0 219.1064 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322242 PEPMASS=277.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 117.0794 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d14:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322242 SCANS=703 116.070602 394.0 134.060303 34.0 160.039597 999.0 177.066406 22.0 192.988907 15.0 209.079102 36.0 233.1306 15.0 249.125198 14.0 277.119904 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322243 PEPMASS=509.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 344.1315 Da; putative annotation: N/A; putative formula: C25H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322243 SCANS=704 59.012501 43.0 71.012398 20.0 72.991798 25.0 75.007301 161.0 78.798302 10.0 78.957703 40.0 85.027901 16.0 87.007401 185.0 89.023102 31.0 96.958702 57.0 96.968201 144.0 99.0075 26.0 101.022797 23.0 105.017998 185.0 106.0215 16.0 112.984497 12.0 129.018204 35.0 147.0289 29.0 164.943802 11.0 164.957596 45.0 165.039505 999.0 166.042999 50.0 177.039398 11.0 195.050201 194.0 297.069214 11.0 343.125488 19.0 463.074188 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322244 PEPMASS=489.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 298.0283 Da; putative annotation: N/A; putative formula: C10H19O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322244 SCANS=705 59.012501 54.0 61.987 138.0 68.994202 32.0 71.012398 76.0 72.991898 22.0 83.012199 16.0 83.048798 15.0 85.028 162.0 87.007401 48.0 89.022903 32.0 93.033302 40.0 97.028099 13.0 99.007103 12.0 101.022903 15.0 104.293404 11.0 109.028503 18.0 111.044296 17.0 112.984596 48.0 113.023201 39.0 115.002296 32.0 127.039101 52.0 129.975494 16.0 140.979797 13.0 143.989899 16.0 145.050003 31.0 149.044601 40.0 157.011505 13.0 173.0448 13.0 174.955307 55.0 175.024399 76.0 183.161697 12.0 191.037704 28.0 191.055405 999.0 191.073395 20.0 192.058502 118.0 193.072098 17.0 196.9767 15.0 197.006607 13.0 216.966003 46.0 249.061401 37.0 271.043701 22.0 280.012787 13.0 284.955994 24.0 323.3284 13.0 335.096191 20.0 337.076111 65.0 379.733002 14.0 381.041687 14.0 390.13089 14.0 422.055603 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322245 PEPMASS=309.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-2-Hydroxyglutaric acid (delta mass: 162.0315 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC4:scan:6303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322245 SCANS=706 57.032902 15.0 85.027901 61.0 96.958702 30.0 98.954399 46.0 101.022797 41.0 103.038399 40.0 129.017899 577.0 132.028397 15.0 135.043701 33.0 145.012894 12.0 146.044601 15.0 147.028503 999.0 161.022995 47.0 179.033401 36.0 309.118896 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322246 PEPMASS=296.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 117.0789 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322246 SCANS=707 59.013 465.0 71.013 449.0 86.071503 34.0 89.023804 687.0 91.891098 37.0 101.0242 90.0 101.880501 36.0 112.416801 31.0 113.0243 147.0 116.071602 999.0 116.079697 51.0 116.487099 35.0 119.034897 79.0 149.045395 38.0 179.056107 135.0 190.958801 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322247 PEPMASS=501.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 322.1217 Da; putative annotation: N/A; putative formula: C21H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322247 SCANS=708 51.975899 129.0 59.0131 592.0 60.4282 115.0 68.005096 132.0 71.013397 610.0 76.411003 140.0 84.307899 127.0 85.368698 145.0 89.024101 999.0 95.770103 134.0 101.024597 261.0 113.024696 220.0 114.659302 138.0 119.034401 281.0 179.0569 308.0 208.017807 167.0 216.321899 162.0 256.073212 260.0 271.097107 574.0 426.970306 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322248 PEPMASS=376.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 35.5111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322248 SCANS=709 59.012199 28.0 66.205803 33.0 71.012398 14.0 89.023102 61.0 101.023499 12.0 113.023399 20.0 119.033501 38.0 143.034103 18.0 161.044693 26.0 179.055603 139.0 197.020996 31.0 215.0327 211.0 255.233902 20.0 341.108185 999.0 377.086914 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322249 PEPMASS=857.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 516.1648 Da; putative annotation: N/A; putative formula: C20H32N6O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322249 SCANS=710 50.797699 228.0 51.134602 236.0 52.016499 218.0 57.849499 213.0 59.012402 999.0 60.086201 221.0 61.818501 237.0 69.417198 277.0 71.012497 889.0 76.800903 262.0 89.023201 980.0 89.293602 246.0 90.4832 244.0 101.023201 727.0 113.023399 354.0 119.033997 580.0 121.624496 216.0 125.023598 623.0 151.038605 294.0 161.045593 341.0 165.018494 508.0 167.182297 227.0 173.2565 259.0 190.063705 369.0 191.070999 507.0 205.084595 345.0 341.102814 434.0 353.104095 429.0 371.116089 484.0 382.039398 290.0 447.332886 283.0 544.709473 281.0 762.769775 285.0 785.316711 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322250 PEPMASS=426.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322250 SCANS=711 61.8521 44.0 73.711197 43.0 78.958603 99.0 81.412498 55.0 107.199402 47.0 109.653198 48.0 117.201103 43.0 124.5299 61.0 134.046997 634.0 139.6409 50.0 172.0345 47.0 173.455505 215.0 173.464905 232.0 205.007095 49.0 283.313507 56.0 328.0448 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322251 PEPMASS=623.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.3602 Da; putative annotation: N/A; putative formula: C29H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H2:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322251 SCANS=712 52.056198 143.0 55.395 142.0 59.013401 490.0 71.013496 636.0 76.166 173.0 79.968102 166.0 86.3246 170.0 89.024002 903.0 101.024696 222.0 106.471497 181.0 113.024498 206.0 118.417603 194.0 118.689697 176.0 119.035202 264.0 213.555893 175.0 293.208496 187.0 379.783112 194.0 440.950989 199.0 443.262787 205.0 443.3526 999.0 525.052795 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322252 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F2:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322252 SCANS=713 54.179501 67.0 59.013199 638.0 60.3615 69.0 68.681099 61.0 70.331596 67.0 71.013496 370.0 89.0242 999.0 101.024498 261.0 113.024803 245.0 115.747498 86.0 119.035301 381.0 131.034393 81.0 143.035095 135.0 153.055893 94.0 166.064407 220.0 179.057007 135.0 181.088394 295.0 182.022598 103.0 184.335403 73.0 197.045593 525.0 341.1026 381.0 356.128387 278.0 371.151306 858.0 491.567596 88.0 518.834412 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322253 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 180.0785 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322253 SCANS=714 85.029503 40.0 95.013901 25.0 103.003799 14.0 113.024399 421.0 131.493607 17.0 131.506195 12.0 131.510696 10.0 135.081497 27.0 175.024597 545.0 179.071198 999.0 296.143097 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322254 PEPMASS=672.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rutin - 40.0 eV (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322254 SCANS=715 151.004395 109.0 163.004501 20.0 178.998596 74.0 243.030899 29.0 255.029297 137.0 271.023285 271.0 272.033203 22.0 283.024689 10.0 300.026611 999.0 301.034912 360.0 609.150513 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322255 PEPMASS=617.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 430.3823 Da; putative annotation: N/A; putative formula: C15H42N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E10_Bell_pepper:scan:4186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322255 SCANS=716 57.0341 22.0 97.066101 96.0 123.082497 40.0 125.097603 999.0 143.108505 16.0 187.098404 586.0 617.478027 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322256 PEPMASS=363.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 188.1045 Da; putative annotation: N/A; putative formula: C9H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060041:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322256 SCANS=717 85.029503 109.0 95.013901 60.0 103.003601 21.0 111.081398 43.0 113.024399 974.0 131.035004 21.0 131.468002 15.0 131.473007 17.0 131.480499 16.0 131.486206 22.0 131.492294 30.0 131.500107 13.0 131.5047 19.0 131.513794 12.0 131.519501 19.0 131.533401 24.0 131.568497 10.0 157.014206 22.0 175.024597 999.0 185.117905 33.0 186.121307 44.0 187.097397 338.0 187.133896 54.0 193.035202 578.0 254.981598 13.0 266.263702 11.0 278.102905 14.0 344.142395 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322257 PEPMASS=341.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060051:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322257 SCANS=718 82.715897 12.0 85.029503 100.0 95.013901 62.0 98.136703 12.0 98.955803 12.0 103.003799 33.0 109.459 12.0 113.024399 999.0 124.007301 21.0 131.015106 12.0 131.034805 26.0 131.485397 16.0 131.489395 28.0 131.502594 48.0 131.511398 25.0 131.515701 37.0 131.519806 45.0 131.535797 21.0 131.543793 26.0 131.565201 18.0 131.571793 13.0 139.352402 12.0 148.917999 12.0 157.013702 15.0 163.076294 20.0 164.0793 25.0 165.091797 434.0 167.276505 12.0 175.024597 870.0 189.5672 12.0 193.035095 908.0 195.139404 13.0 203.829407 12.0 232.434097 13.0 239.128906 41.0 258.113312 42.0 260.128296 86.0 261.18631 20.0 262.144287 182.0 277.365387 11.0 279.196289 78.0 297.171204 20.0 297.206604 69.0 305.174896 26.0 306.685913 15.0 311.18689 12.0 311.875 12.0 323.185608 223.0 326.151306 36.0 328.766815 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322258 PEPMASS=216.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 37.8811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322258 SCANS=719 55.018799 24.0 58.0061 17.0 59.013699 883.0 59.015598 53.0 59.016399 31.0 71.013802 670.0 71.016197 35.0 72.993103 13.0 83.013802 17.0 85.029404 46.0 87.009003 17.0 89.024399 999.0 89.029297 26.0 91.0289 10.0 92.9599 166.0 95.013901 18.0 99.009102 10.0 101.024399 195.0 102.679001 10.0 102.988701 28.0 104.959999 17.0 112.923599 11.0 113.024498 218.0 119.035004 88.0 120.954903 302.0 130.9832 15.0 131.035095 65.0 142.301804 11.0 143.035004 91.0 147.892593 11.0 147.901901 15.0 147.911804 20.0 147.920898 31.0 147.930695 21.0 147.966705 11.0 148.949799 322.0 149.045502 55.0 158.978394 14.0 161.045593 119.0 163.061493 19.0 172.313004 11.0 173.503098 14.0 179.056198 446.0 181.071899 516.0 181.085297 12.0 202.078796 231.0 202.095901 55.0 217.0298 557.0 217.048706 113.0 217.066299 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322259 PEPMASS=207.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_U:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322259 SCANS=720 59.0131 33.0 71.013298 15.0 72.992599 15.0 75.008202 259.0 88.987701 23.0 89.024101 61.0 117.019302 25.0 135.029999 999.0 136.033203 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322260 PEPMASS=491.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 185.1053 Da; putative annotation: N/A; putative formula: C9H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_2:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322260 SCANS=721 65.559998 29.0 67.136101 31.0 68.265099 33.0 72.952599 32.0 74.0233 99.0 84.345802 30.0 86.023598 77.0 88.420799 27.0 95.0271 27.0 99.054604 63.0 112.378998 29.0 128.034302 605.0 143.044495 999.0 146.044205 79.0 153.065903 70.0 160.0056 357.0 167.044907 55.0 177.033203 172.0 179.045105 287.0 185.054901 71.0 197.055603 86.0 210.086502 388.0 228.098694 39.0 254.077393 551.0 260.08609 38.0 272.087189 694.0 273.090393 43.0 288.066498 182.0 306.078491 996.0 307.081604 51.0 372.147095 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322261 PEPMASS=300.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 146.0695 Da; putative annotation: N/A; putative formula: C5H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D79_NEG:scan:3945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322261 SCANS=722 72.0084 13.0 81.045197 18.0 93.045197 108.0 108.055901 13.0 109.039902 23.0 110.071701 35.0 113.035004 13.0 127.050499 41.0 131.045502 24.0 132.048706 17.0 136.050797 36.0 137.034805 103.0 145.061096 92.0 146.064407 11.0 154.061295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322262 PEPMASS=677.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 465.0277 Da; putative annotation: N/A; putative formula: C22H15N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322262 SCANS=723 79.956703 404.0 80.9646 274.0 81.9524 10.0 92.081299 48.0 119.049896 12.0 132.045303 105.0 136.922394 68.0 148.076401 16.0 176.071701 44.0 212.002197 999.0 213.005005 84.0 213.998001 15.0 223.0616 13.0 261.008606 13.0 267.958496 20.0 300.018005 48.0 375.130493 11.0 446.994293 208.0 447.994995 18.0 503.987915 10.0 663.467896 10.0 675.969971 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322263 PEPMASS=210.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 59.8707 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_53_EMR_04_9_DC_Hilic_neg-EMR_04_9_DC:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322263 SCANS=724 41.004101 36.0 43.0191 37.0 59.014198 165.0 71.013397 213.0 83.014999 17.0 89.024399 238.0 101.024399 460.0 119.033401 71.0 122.092903 41.0 136.934998 87.0 151.060394 999.0 154.942307 93.0 156.944397 23.0 165.055405 96.0 167.147003 121.0 193.022995 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322264 PEPMASS=575.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307441 Isofraxidin (delta mass: 354.1135 Da; putative annotation: N/A; putative formula: C19H19N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ac.mi._1-D,7_01_16843:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322264 SCANS=725 190.994293 121.0 206.019394 999.0 207.023499 131.0 208.021194 20.0 220.250504 11.0 221.042999 871.0 222.044296 82.0 223.050003 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322265 PEPMASS=272.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322265 SCANS=726 59.112598 14.0 60.433399 16.0 60.436199 51.0 105.038399 15.0 117.069397 82.0 130.064804 101.0 132.080002 23.0 148.520493 14.0 154.5569 13.0 160.075806 875.0 204.066101 999.0 204.587906 16.0 228.123596 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322266 PEPMASS=263.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_E1_F2:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322266 SCANS=727 53.226601 25.0 53.246601 23.0 57.415001 27.0 58.745602 23.0 62.4687 25.0 65.236298 28.0 69.685997 27.0 70.269501 26.0 72.992599 67.0 95.620903 25.0 103.655602 27.0 119.050003 249.0 133.257706 28.0 134.037003 44.0 134.872498 26.0 135.044907 432.0 144.313797 22.0 146.270798 27.0 150.412994 23.0 157.026505 30.0 163.039703 472.0 172.418198 24.0 172.8405 24.0 173.456207 68.0 173.464798 48.0 177.755402 27.0 181.050201 999.0 181.059601 39.0 199.227905 23.0 203.032196 193.0 206.930496 27.0 209.325897 26.0 220.645004 25.0 221.043396 35.0 256.49649 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322267 PEPMASS=384.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU027952 Nilutamide|5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:7548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322267 SCANS=728 84.045303 36.0 202.011902 27.0 205.023102 711.0 273.049286 999.0 301.031799 54.0 316.055298 657.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322268 PEPMASS=649.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 470.3382 Da; putative annotation: N/A; putative formula: C34H46O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322268 SCANS=729 57.032902 60.0 59.010201 50.0 59.012402 582.0 63.745701 55.0 71.012299 460.0 78.850899 62.0 81.951797 57.0 84.314003 60.0 87.435303 60.0 89.022903 770.0 99.841003 54.0 101.022797 265.0 112.9841 63.0 113.022797 138.0 115.0746 72.0 119.033501 245.0 125.059402 80.0 125.095596 263.0 126.098801 62.0 144.397293 75.0 158.476395 61.0 161.045105 90.0 171.100296 82.0 179.054703 325.0 187.096603 210.0 242.533401 68.0 297.243286 137.0 337.798889 72.0 339.200104 999.0 354.300812 184.0 355.303986 141.0 589.255981 226.0 649.279785 406.0 649.409912 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322269 PEPMASS=382.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 224.0526 Da; putative annotation: N/A; putative formula: C12H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322269 SCANS=730 55.0233 22.0 59.0182 25.0 75.010399 43.0 101.026604 33.0 115.053902 39.0 116.051399 85.0 129.058197 30.0 130.065704 121.0 132.044998 216.0 146.065308 36.0 157.052902 80.0 158.060196 999.0 159.061295 17.0 174.054001 44.0 202.0522 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322270 PEPMASS=439.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 79.9259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322270 SCANS=731 72.991798 129.0 78.917603 329.0 78.957802 25.0 123.043999 37.0 133.028503 45.0 135.044098 111.0 161.023499 999.0 179.034195 173.0 197.044998 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322271 PEPMASS=711.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 370.1615 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322271 SCANS=732 51.245499 63.0 55.356098 61.0 59.009899 83.0 59.012501 999.0 59.069401 69.0 61.986801 69.0 64.309898 65.0 66.227097 69.0 71.012299 576.0 72.991898 96.0 73.028099 120.0 83.0121 109.0 85.027901 174.0 86.996498 80.0 87.007301 76.0 89.022903 852.0 91.796303 173.0 91.802498 331.0 101.023102 735.0 113.023399 341.0 114.194 72.0 116.9272 92.0 119.033501 381.0 137.022598 90.0 147.269806 72.0 161.044403 199.0 163.112 70.0 164.719193 76.0 179.055099 224.0 181.475006 73.0 181.703598 74.0 207.1017 131.0 221.065704 429.0 225.112396 109.0 377.032715 74.0 383.539612 72.0 387.166992 350.0 441.647308 73.0 489.500214 69.0 526.492188 95.0 549.219482 166.0 575.173584 78.0 614.728271 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322272 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 224.0678 Da; putative annotation: N/A; putative formula: C8H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322272 SCANS=733 121.028297 12.0 133.028198 24.0 134.035995 26.0 135.044006 47.0 137.0233 51.0 139.038696 16.0 161.0233 90.0 178.026199 22.0 193.049805 999.0 194.053604 10.0 225.075897 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322273 PEPMASS=383.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 202.0849 Da; putative annotation: N/A; putative formula: C10H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_A2_374:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322273 SCANS=734 59.013 103.0 71.0131 105.0 73.028801 35.0 85.0289 15.0 89.023903 54.0 101.024002 57.0 119.034599 13.0 163.060699 11.0 181.071594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322274 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 170.0108 Da; putative annotation: N/A; putative formula: C3H3N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322274 SCANS=735 70.030197 12.0 72.009399 12.0 95.025497 21.0 113.036201 286.0 114.020203 132.0 131.046799 999.0 132.030899 11.0 255.000305 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322275 PEPMASS=349.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322275 SCANS=736 57.0331 30.0 59.012001 17.0 65.037804 11.0 83.048698 32.0 87.007202 33.0 111.043602 28.0 111.079498 15.0 121.064003 13.0 123.080101 176.0 137.095306 12.0 139.074997 22.0 145.101105 26.0 151.074799 17.0 153.090897 30.0 169.085495 13.0 169.100693 20.0 171.116806 229.0 189.127701 80.0 201.127502 106.0 207.138397 59.0 219.138306 56.0 237.149094 391.0 281.139313 999.0 303.122314 37.0 349.127289 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322276 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00676 Naringenin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run461:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322276 SCANS=737 93.034401 34.0 107.014198 16.0 116.037697 10.0 119.050201 71.0 151.003601 183.0 163.004196 10.0 165.019302 12.0 177.019196 14.0 271.061401 999.0 313.073486 16.0 313.107513 16.0 433.124207 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322277 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 224.0682 Da; putative annotation: N/A; putative formula: C11H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322277 SCANS=738 58.5345 158.0 59.012501 874.0 68.996696 450.0 69.033501 215.0 69.286697 999.0 71.012497 539.0 85.028297 173.0 89.023201 413.0 93.033203 226.0 96.780296 416.0 101.023003 690.0 112.809097 193.0 113.023003 267.0 119.033401 271.0 121.027397 183.0 130.085693 249.0 143.3405 160.0 143.956406 174.0 179.054794 212.0 223.059692 451.0 237.041199 173.0 237.091095 426.0 238.057098 159.0 311.581085 205.0 319.61911 177.0 393.192291 317.0 564.788086 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322278 PEPMASS=845.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322278 SCANS=739 55.017899 16.0 57.033798 20.0 59.0131 832.0 71.013 744.0 72.992401 24.0 73.028503 82.0 83.013496 40.0 85.028801 112.0 87.008202 78.0 89.024101 999.0 95.013496 57.0 97.029404 50.0 99.008598 26.0 101.0243 609.0 111.008301 17.0 113.024597 516.0 115.039902 15.0 119.034897 232.0 125.024399 36.0 129.018494 20.0 131.035004 67.0 143.035095 131.0 149.044907 32.0 153.055695 23.0 161.022995 20.0 161.044403 269.0 179.055603 363.0 221.066895 120.0 263.076385 16.0 323.100586 140.0 341.1073 97.0 383.115112 20.0 503.166199 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322279 PEPMASS=337.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 146.0506 Da; putative annotation: N/A; putative formula: C5H10N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322279 SCANS=740 59.0131 19.0 71.013298 13.0 73.0289 10.0 85.029198 145.0 87.008499 26.0 93.034401 66.0 109.029701 13.0 111.044998 23.0 127.040199 31.0 171.030396 14.0 173.045593 29.0 191.056107 999.0 255.048904 13.0 337.077606 17.0 337.108185 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322280 PEPMASS=483.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactose (delta mass: 304.1309 Da; putative annotation: N/A; putative formula: C12H25N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322280 SCANS=741 55.310501 41.0 59.009602 56.0 59.012402 809.0 61.768501 45.0 65.847099 52.0 71.009102 67.0 71.012398 702.0 77.265297 46.0 80.963699 543.0 83.797203 59.0 85.027702 55.0 86.125801 47.0 87.007301 62.0 89.023003 999.0 101.023102 98.0 113.022797 99.0 123.080299 59.0 131.033493 108.0 135.0448 62.0 149.045105 60.0 149.059204 62.0 152.046097 53.0 155.106201 56.0 167.070602 87.0 229.220901 55.0 244.110504 165.0 288.100586 115.0 303.125 216.0 333.134705 742.0 351.145996 118.0 359.089203 55.0 461.325012 72.0 483.191498 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322281 PEPMASS=481.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1153 Da; putative annotation: N/A; putative formula: C12H23N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097058_n:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322281 SCANS=742 58.9403 147.0 59.012299 717.0 67.2062 148.0 67.484299 199.0 71.012398 527.0 89.022903 999.0 96.967796 181.0 97.562302 163.0 101.023201 226.0 109.399002 204.0 113.023003 194.0 123.747299 197.0 126.662201 201.0 151.373199 174.0 156.333603 179.0 179.055405 204.0 203.366806 175.0 241.052002 214.0 270.089203 288.0 271.097504 261.0 285.406586 205.0 286.085114 292.0 301.108795 726.0 308.157898 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322282 PEPMASS=469.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 226.17 Da; putative annotation: N/A; putative formula: C11H23N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322282 SCANS=743 100.040703 13.0 122.097801 11.0 156.086197 13.0 165.104004 18.0 166.087997 65.0 199.091599 23.0 200.076004 137.0 209.093994 23.0 243.081802 999.0 469.250793 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322283 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 162.0542 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_22_HILICneg:scan:13242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322283 SCANS=744 41.831001 99.0 46.568199 103.0 47.782501 108.0 59.014099 437.0 65.468201 105.0 70.054199 116.0 71.014198 409.0 89.025101 344.0 101.024696 181.0 113.024597 150.0 119.035202 225.0 179.057404 350.0 229.708298 112.0 240.829605 105.0 300.966003 95.0 340.027313 108.0 341.108398 999.0 503.158905 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322284 PEPMASS=740.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 415.1398 Da; putative annotation: N/A; putative formula: C18H26NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_59.48:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322284 SCANS=745 183.013397 11.0 197.026505 17.0 311.163086 16.0 325.182587 999.0 326.184113 63.0 390.243286 21.0 590.129883 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322285 PEPMASS=1440.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myricetin-3-O-hexoside (delta mass: 961.1825 Da; putative annotation: N/A; putative formula: C33H43N11O15S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_RC2_01_2976:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322285 SCANS=746 178.997498 12.0 270.015686 10.0 271.023499 28.0 287.017609 20.0 316.02359 713.0 317.029114 161.0 318.031311 30.0 479.084686 999.0 480.087494 217.0 481.088806 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322286 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322286 SCANS=747 50.512001 93.0 55.108799 95.0 59.012501 724.0 61.557201 89.0 69.892998 299.0 69.897102 190.0 71.012299 538.0 73.028297 131.0 80.963799 126.0 85.028 248.0 89.023102 999.0 101.022903 254.0 113.022903 210.0 164.893494 125.0 183.359207 108.0 220.844696 190.0 221.065308 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322287 PEPMASS=395.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_7_HILICneg:scan:13795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322287 SCANS=748 59.014198 999.0 71.014099 333.0 89.004997 249.0 89.024803 313.0 101.024803 411.0 119.034897 289.0 126.043503 253.0 174.290497 259.0 221.069794 244.0 293.486115 260.0 395.12381 256.0 395.204193 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322288 PEPMASS=494.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 188.0581 Da; putative annotation: N/A; putative formula: C10H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12e:scan:6278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322288 SCANS=749 58.028198 35.0 74.023003 187.0 74.026802 16.0 82.028 14.0 86.018303 11.0 86.023003 83.0 87.054703 15.0 90.000397 21.0 92.191299 15.0 99.054604 109.0 101.070396 31.0 107.059898 15.0 111.054802 11.0 120.010803 17.0 125.033997 22.0 127.049797 30.0 128.033707 644.0 135.054092 12.0 135.759598 12.0 137.070007 11.0 141.065506 39.0 143.044693 987.0 143.056503 19.0 145.059998 34.0 146.044098 90.0 153.065506 69.0 160.005798 317.0 166.097 40.0 167.044495 72.0 167.081497 32.0 170.031998 17.0 171.076202 18.0 177.032806 104.0 179.044693 225.0 181.060196 30.0 184.107895 14.0 185.055603 46.0 187.050293 129.0 192.076096 21.0 197.055298 39.0 198.086502 17.0 210.087402 260.0 213.0336 15.0 242.077194 34.0 254.077606 305.0 272.06601 12.0 272.088501 459.0 272.118988 18.0 288.065704 109.0 306.076111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322289 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D3:scan:78 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322289 SCANS=750 59.0131 514.0 71.0131 416.0 72.992401 12.0 73.028801 20.0 83.013199 12.0 85.028801 37.0 87.008202 44.0 89.023903 999.0 95.013397 26.0 101.024101 386.0 112.985397 13.0 113.0243 322.0 119.034798 342.0 125.0243 12.0 131.034897 63.0 143.034805 102.0 149.045197 36.0 161.045502 105.0 179.056 344.0 203.092606 37.0 204.0961 52.0 341.108795 692.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322290 PEPMASS=340.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decanedioic acid (delta mass: 139.1361 Da; putative annotation: N/A; putative formula: C9H17N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample11_1295_Pellet_DublNEG:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322290 SCANS=751 57.033501 41.0 111.080597 32.0 137.095993 14.0 139.112 999.0 183.082504 12.0 183.102097 534.0 201.112793 536.0 340.249512 393.0 340.296906 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322291 PEPMASS=1129.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 565.2312 Da; putative annotation: N/A; putative formula: C31H35NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322291 SCANS=752 95.050797 38.0 101.025299 26.0 127.0401 993.0 128.0466 11.0 147.046494 10.0 149.022903 29.0 149.060898 36.0 159.045502 29.0 161.0578 24.0 162.0569 54.0 201.056198 12.0 204.067902 10.0 220.098907 157.0 230.0811 35.0 272.094391 96.0 290.101898 11.0 300.088013 94.0 300.126801 49.0 332.117401 68.0 370.130798 28.0 384.148407 39.0 402.158691 84.0 403.161285 14.0 564.210022 999.0 565.211975 161.0 566.211792 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322292 PEPMASS=513.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 334.2152 Da; putative annotation: N/A; putative formula: C21H34O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322292 SCANS=753 57.033699 16.0 59.013199 338.0 71.0131 304.0 72.9925 22.0 73.028999 11.0 83.050201 20.0 85.028999 24.0 87.008301 23.0 89.0242 444.0 95.013199 16.0 97.065399 18.0 101.0243 106.0 108.021202 11.0 111.081596 33.0 113.024498 114.0 115.075897 17.0 119.0345 52.0 123.0457 136.0 123.081802 11.0 125.097 100.0 129.091904 11.0 131.035095 20.0 136.053101 13.0 139.112793 13.0 141.091507 17.0 143.035004 41.0 153.091293 14.0 161.024597 16.0 161.046097 46.0 171.102997 45.0 173.081604 12.0 179.057297 135.0 179.106598 20.0 185.117996 13.0 187.097702 50.0 201.112503 23.0 209.118301 16.0 215.071106 12.0 219.032104 11.0 246.161697 137.0 261.187714 21.0 269.140289 12.0 289.071686 14.0 290.152313 34.0 301.073486 18.0 305.173187 23.0 307.190796 11.0 331.191589 13.0 333.207489 999.0 513.288818 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322293 PEPMASS=291.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroferulic acid (delta mass: 95.9879 Da; putative annotation: N/A; putative formula: C3HN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322293 SCANS=754 44.996201 21.0 59.007801 42.0 61.981899 21.0 71.048798 11.0 72.9869 21.0 87.042 11.0 92.990799 11.0 108.017899 11.0 113.017303 11.0 119.043503 53.0 121.028297 32.0 122.033798 11.0 123.038803 32.0 124.013496 11.0 134.030396 21.0 135.039398 123.0 135.632904 11.0 136.047302 737.0 139.060394 11.0 140.006607 11.0 142.990707 21.0 147.030304 11.0 149.056702 21.0 150.019104 11.0 151.076096 75.0 162.013504 11.0 175.035904 11.0 177.042297 32.0 180.041199 21.0 192.000702 11.0 194.473999 11.0 195.062393 999.0 201.035202 11.0 202.020798 11.0 207.065796 11.0 217.075195 11.0 231.050507 11.0 243.061096 21.0 247.063004 11.0 271.112305 11.0 272.999298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322294 PEPMASS=399.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C5H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322294 SCANS=755 121.027802 13.0 133.028305 47.0 134.036102 33.0 135.043701 12.0 137.023193 51.0 139.038696 21.0 161.023193 96.0 178.026703 22.0 179.034302 16.0 193.049698 999.0 206.057693 31.0 207.065506 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322295 PEPMASS=527.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Phe (delta mass: 264.1471 Da; putative annotation: N/A; putative formula: C14H20N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322295 SCANS=756 91.055199 36.0 115.087601 284.0 147.045197 89.0 164.071793 54.0 173.471207 10.0 202.078796 52.0 219.150101 38.0 263.140106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322296 PEPMASS=518.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 260.0406 Da; putative annotation: N/A; putative formula: C8H4N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322296 SCANS=757 54.0294 17.0 55.056599 17.0 56.1189 17.0 62.0574 18.0 62.184502 20.0 96.959801 140.0 101.381401 19.0 101.4757 19.0 109.335999 18.0 138.9655 18.0 138.970398 222.0 139.358994 17.0 162.466797 18.0 164.503693 20.0 166.0728 20.0 168.980499 39.0 173.458405 228.0 198.991501 624.0 199.994995 266.0 258.028687 999.0 258.044586 38.0 259.032104 884.0 262.838104 19.0 272.312012 22.0 280.879303 18.0 457.469513 21.0 472.577087 18.0 486.503815 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322297 PEPMASS=493.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 234.1065 Da; putative annotation: N/A; putative formula: C8H19N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_H1-H12_NEG:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322297 SCANS=758 78.959 96.0 96.964203 36.0 96.965797 51.0 96.969101 999.0 138.979507 70.0 168.990005 74.0 173.518097 46.0 173.527802 48.0 199.000595 135.0 259.007507 29.0 259.021606 691.0 260.0271 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322298 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 242.0791 Da; putative annotation: N/A; putative formula: C11H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:4363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322298 SCANS=759 51.504101 168.0 55.783001 140.0 59.013199 536.0 59.996201 164.0 71.013298 830.0 82.8246 180.0 86.5522 175.0 89.024101 999.0 89.329697 173.0 90.324501 152.0 101.0242 282.0 113.024498 216.0 119.034897 336.0 123.904297 166.0 135.216202 165.0 145.029404 187.0 156.110794 194.0 157.111298 173.0 161.024399 338.0 162.031998 295.0 177.055893 429.0 179.056702 255.0 241.899399 183.0 283.130707 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322299 PEPMASS=256.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_D12_n:scan:26 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322299 SCANS=760 61.9869 493.0 65.0382 16.0 69.033096 12.0 71.012398 34.0 81.033096 30.0 99.043701 19.0 109.028099 225.0 111.007401 15.0 127.038803 638.0 153.018295 18.0 171.0289 999.0 256.007294 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322300 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 204.0638 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_10_HILICneg:scan:14278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322300 SCANS=761 52.186699 54.0 54.570499 63.0 59.013901 999.0 60.0177 78.0 70.870399 63.0 71.014099 473.0 73.029602 196.0 83.014 86.0 85.029701 202.0 89.024498 644.0 90.028099 70.0 97.0299 159.0 101.024696 521.0 102.028 130.0 113.024902 426.0 114.027901 96.0 119.035301 248.0 121.0401 79.0 143.035995 117.0 161.046402 301.0 162.050095 128.0 163.051102 121.0 167.196106 64.0 179.056 357.0 180.059006 72.0 181.061996 122.0 221.066406 678.0 222.069702 279.0 223.071396 397.0 367.113495 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322301 PEPMASS=315.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322301 SCANS=762 59.013699 38.0 71.013802 14.0 72.992996 27.0 75.008598 316.0 75.011299 16.0 89.0243 47.0 117.019302 17.0 135.0298 999.0 135.035904 26.0 135.038895 22.0 135.041794 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322302 PEPMASS=729.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 388.1219 Da; putative annotation: N/A; putative formula: C19H16N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_46_st2a_FR_3h_5ul_ddms2:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322302 SCANS=763 57.575199 106.0 58.0275 101.0 59.012798 492.0 59.9711 100.0 61.987202 999.0 68.406799 110.0 71.012703 381.0 77.122597 114.0 78.704102 106.0 85.028297 107.0 89.0233 414.0 90.331299 99.0 93.690002 110.0 98.3563 109.0 101.023102 172.0 105.000397 122.0 109.168999 113.0 113.023201 154.0 119.033699 155.0 125.149597 111.0 136.096405 115.0 162.938705 148.0 176.224792 113.0 179.055099 236.0 185.021301 140.0 218.147507 137.0 218.154404 240.0 240.383194 122.0 241.035202 111.0 274.613007 170.0 280.527802 115.0 302.177094 118.0 341.107605 902.0 646.615112 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322303 PEPMASS=516.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 169.9933 Da; putative annotation: N/A; putative formula: CH-2N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322303 SCANS=764 78.958702 23.0 96.969498 27.0 134.049301 11.0 150.978394 17.0 168.989594 10.0 192.992996 12.0 210.996902 17.0 346.053711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322304 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:7221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322304 SCANS=765 59.013 38.0 109.029198 14.0 119.050102 18.0 121.029198 17.0 135.044907 12.0 137.060501 189.0 138.063904 20.0 169.013901 10.0 181.0504 999.0 182.053802 108.0 298.092987 14.0 343.102905 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322305 PEPMASS=385.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 212.0091 Da; putative annotation: N/A; putative formula: C6H13O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_9:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322305 SCANS=766 72.6287 16.0 73.027901 159.0 83.048698 11.0 85.027901 15.0 93.0336 342.0 99.007896 76.0 99.044098 37.0 111.044403 287.0 129.017807 33.0 137.023407 192.0 137.0327 12.0 143.033905 66.0 155.034195 212.0 173.044403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322306 PEPMASS=489.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biotin (delta mass: 246.0436 Da; putative annotation: N/A; putative formula: C8H6N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_02:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322306 SCANS=767 67.611702 19.0 68.049202 24.0 74.005699 18.0 76.001404 12.0 112.984497 52.0 120.0812 12.0 122.096397 36.0 156.084396 29.0 158.079895 18.0 165.1026 30.0 166.086502 175.0 167.089996 25.0 168.092102 12.0 197.092606 12.0 199.0896 19.0 200.0746 144.0 201.076004 29.0 202.069199 87.0 209.092102 32.0 243.080795 999.0 244.083801 271.0 245.076096 755.0 489.167786 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322307 PEPMASS=372.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methyluric acid (delta mass: 191.0251 Da; putative annotation: N/A; putative formula: C6H9NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322307 SCANS=768 67.956902 10.0 110.034698 57.0 112.0392 25.0 138.029602 33.0 156.040405 15.0 166.012405 47.0 181.035904 999.0 190.016907 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322308 PEPMASS=401.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.1065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:8995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322308 SCANS=769 59.012299 999.0 71.012199 382.0 72.991699 63.0 73.027901 42.0 74.023201 24.0 75.0131 13.0 78.957397 20.0 79.955597 18.0 80.824799 15.0 83.012398 23.0 85.028099 47.0 87.007202 37.0 89.022797 657.0 92.435303 17.0 93.8274 17.0 95.012398 20.0 100.902802 22.0 101.022697 340.0 109.064201 41.0 113.022797 210.0 119.033203 302.0 121.027901 28.0 125.023201 22.0 131.033096 28.0 141.015396 100.0 143.0336 35.0 149.044098 23.0 152.994507 20.0 154.994995 84.0 156.026703 45.0 157.085693 25.0 161.044403 27.0 176.970398 22.0 179.054092 130.0 193.046707 58.0 194.980499 31.0 220.440399 50.0 221.152802 235.0 236.966599 118.0 236.993301 137.0 237.110107 67.0 239.163696 26.0 319.113586 24.0 341.106812 424.0 401.215607 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322309 PEPMASS=342.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100743 5'-Deoxy-5'-Methylthioadenosine|MTA|Vitamin L2|Thiomethyladenosine|5'-S-Methylthioadenosine (delta mass: 46.0094 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-2:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322309 SCANS=770 79.958099 57.0 83.0485 57.0 90.017601 57.0 91.076103 57.0 91.580704 57.0 92.025703 57.0 107.036797 172.0 133.621902 57.0 134.048203 999.0 134.727295 57.0 134.915802 57.0 135.050293 57.0 135.444305 57.0 135.740204 57.0 136.532501 57.0 136.813004 57.0 136.958405 57.0 137.553802 57.0 139.8965 57.0 145.849304 57.0 149.398102 57.0 158.322296 57.0 201.974899 57.0 206.881607 57.0 233.863098 57.0 235.883804 57.0 295.128815 57.0 295.827606 57.0 296.072906 230.0 299.278198 57.0 302.842102 57.0 342.086395 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322310 PEPMASS=386.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.8304 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:95 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322310 SCANS=771 59.012402 675.0 69.740799 49.0 71.012497 538.0 73.028 71.0 82.507004 49.0 87.0075 66.0 89.023003 999.0 97.028702 89.0 101.023201 626.0 107.922401 65.0 112.984299 165.0 113.023102 426.0 114.988403 84.0 119.033897 359.0 130.982803 149.0 138.999695 99.0 143.033997 174.0 158.9776 611.0 161.044601 241.0 164.934204 169.0 166.931396 450.0 174.955704 65.0 179.055405 500.0 182.906998 90.0 184.511307 59.0 206.9254 71.0 221.066101 275.0 228.951996 119.0 232.922195 238.0 234.918793 522.0 250.271805 63.0 250.896896 172.0 250.920807 115.0 272.959595 191.0 319.050995 78.0 341.110107 458.0 383.786194 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322311 PEPMASS=1041.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin-3-O-pentoside (delta mass: 608.2106 Da; putative annotation: N/A; putative formula: C34H34N4O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322311 SCANS=772 145.029007 12.0 151.003403 12.0 173.531403 23.0 173.550903 33.0 178.998199 11.0 255.0298 22.0 271.024414 49.0 300.027008 763.0 301.033905 200.0 302.037811 11.0 433.076813 999.0 434.0802 81.0 607.203003 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322312 PEPMASS=867.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin-3-O-pentoside (delta mass: 434.085 Da; putative annotation: N/A; putative formula: C20H18O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322312 SCANS=773 151.003204 11.0 173.544006 29.0 178.997803 12.0 255.029205 27.0 271.024292 45.0 300.027008 810.0 301.033905 208.0 302.038696 10.0 433.076691 999.0 434.079987 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322313 PEPMASS=955.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin-3-O-pentoside (delta mass: 522.211 Da; putative annotation: N/A; putative formula: C27H38O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322313 SCANS=774 125.023804 17.0 151.002808 19.0 173.524094 10.0 173.540604 205.0 243.0298 11.0 255.029999 23.0 271.024109 71.0 300.0271 768.0 301.034088 210.0 302.036011 10.0 433.077087 999.0 434.0802 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322314 PEPMASS=985.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 538.1693 Da; putative annotation: N/A; putative formula: C28H31N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322314 SCANS=775 99.442398 10.0 102.258102 12.0 114.826797 11.0 130.193695 12.0 149.839096 14.0 151.003098 30.0 160.883606 16.0 168.611099 12.0 169.3965 13.0 173.5336 317.0 173.552597 230.0 178.998001 31.0 195.103104 17.0 255.029907 25.0 264.426514 16.0 271.023712 42.0 300.026611 513.0 300.996796 31.0 301.033997 518.0 302.037598 41.0 323.015594 27.0 402.088593 18.0 447.092194 999.0 448.09491 91.0 548.203308 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322315 PEPMASS=373.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 198.0507 Da; putative annotation: N/A; putative formula: C13H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322315 SCANS=776 85.064903 81.0 107.308197 10.0 108.055702 27.0 113.059898 83.0 115.039101 208.0 131.070496 24.0 153.077301 50.0 157.049896 38.0 164.071396 18.0 175.060593 999.0 197.042206 13.0 224.951904 16.0 301.130005 15.0 373.113007 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322316 PEPMASS=244.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322316 SCANS=777 61.986301 31.0 61.986801 93.0 61.987202 181.0 61.987701 272.0 61.988201 261.0 61.988602 163.0 61.989101 72.0 69.008102 41.0 69.008598 67.0 69.009201 76.0 69.009697 53.0 69.0103 28.0 83.0233 24.0 83.024002 44.0 83.024696 62.0 83.025497 52.0 83.026199 31.0 96.018501 26.0 96.019402 45.0 96.020302 58.0 96.021202 45.0 96.022102 26.0 110.033997 25.0 110.035103 42.0 110.036201 50.0 110.0373 36.0 110.038399 19.0 122.0233 18.0 138.026398 39.0 138.027893 111.0 138.029404 189.0 138.031006 239.0 138.032501 181.0 138.034103 105.0 138.035599 33.0 166.011002 18.0 166.013 25.0 166.014999 22.0 181.024002 24.0 181.026398 29.0 181.028702 86.0 181.031006 305.0 181.033295 636.0 181.035599 990.0 181.037903 999.0 181.040207 647.0 181.042496 316.0 181.0448 90.0 181.047104 29.0 181.0495 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322317 PEPMASS=735.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 368.1096 Da; putative annotation: N/A; putative formula: C11H21N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_3158:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322317 SCANS=778 93.0345 29.0 134.036697 97.0 137.023895 39.0 149.059402 17.0 155.034897 46.0 173.044495 999.0 174.046097 14.0 193.049698 187.0 367.104401 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322318 PEPMASS=330.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly-Leu (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322318 SCANS=779 129.102997 12.0 130.087204 440.0 143.118896 53.0 169.098206 119.0 187.107697 12.0 256.203003 204.0 300.192902 999.0 312.19339 22.0 330.203613 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322319 PEPMASS=609.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 135.976 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_4_6_2:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322319 SCANS=780 112.984497 12.0 244.096893 15.0 282.112213 50.0 285.099609 68.0 429.174713 35.0 445.167114 467.0 473.198608 999.0 474.203003 11.0 541.1875 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322320 PEPMASS=326.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.0623 Da; putative annotation: N/A; putative formula: C8H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS20:973_Acetaminophen_glucuronide_NEG:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322320 SCANS=781 85.029701 37.0 95.014099 50.0 103.003899 22.0 113.024498 750.0 150.056107 25.0 157.014008 15.0 169.798599 18.0 175.024796 858.0 189.0802 26.0 308.077393 39.0 321.946106 13.0 326.087708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322321 PEPMASS=353.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 176.0258 Da; putative annotation: N/A; putative formula: C5H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_11:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322321 SCANS=782 58.0284 33.0 71.199997 20.0 74.023201 141.0 85.039299 15.0 99.055298 120.0 100.003098 15.0 102.000298 12.0 131.0448 21.0 143.045105 725.0 160.006195 12.0 175.018097 111.0 177.032196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322322 PEPMASS=473.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45RM_BESC-388-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1007:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322322 SCANS=783 70.029701 30.0 71.025002 12.0 72.009003 13.0 95.025101 43.0 111.020103 17.0 113.035698 328.0 114.019699 277.0 131.046204 999.0 131.051895 18.0 131.055099 20.0 202.078796 28.0 341.1091 36.0 473.155701 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322323 PEPMASS=741.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid (delta mass: 546.1732 Da; putative annotation: N/A; putative formula: C40H22N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322323 SCANS=784 59.012299 38.0 107.085297 16.0 109.064697 38.0 133.064194 12.0 135.043793 131.0 151.063004 15.0 151.075302 252.0 153.054398 60.0 177.054306 53.0 195.065506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322324 PEPMASS=591.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 302.1154 Da; putative annotation: N/A; putative formula: C17H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096961_n:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322324 SCANS=785 59.012402 14.0 83.012299 21.0 96.968102 13.0 97.027802 23.0 103.0383 12.0 109.028 84.0 119.084396 14.0 122.035599 16.0 123.043602 49.0 125.023003 85.0 135.044098 22.0 135.165207 12.0 137.0233 78.0 139.0392 21.0 142.764297 12.0 149.023407 35.0 150.030807 12.0 151.039001 46.0 161.023407 35.0 161.059692 54.0 162.031296 27.0 164.010101 24.0 165.018005 93.0 171.064606 13.0 175.038895 16.0 179.033997 62.0 181.048706 13.0 187.039001 32.0 188.047195 18.0 197.045105 27.0 202.061493 13.0 203.070602 126.0 205.050201 138.0 221.081604 18.0 227.073105 13.0 239.055893 12.0 245.081604 256.0 247.061096 32.0 257.080505 17.0 259.06131 32.0 271.062012 17.0 273.076904 18.0 287.09201 17.0 289.071808 999.0 301.072388 34.0 371.814789 14.0 393.139099 13.0 437.123413 118.0 445.134491 23.0 591.186279 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322325 PEPMASS=757.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 548.1169 Da; putative annotation: N/A; putative formula: C31H16N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-ACR24b:scan:6035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322325 SCANS=786 57.033001 37.0 59.012199 14.0 71.012199 18.0 84.020103 27.0 85.027901 643.0 103.002197 15.0 111.007202 12.0 129.017899 81.0 133.012497 16.0 147.028595 83.0 173.007904 25.0 191.018707 425.0 193.049805 11.0 209.029404 999.0 385.077393 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322326 PEPMASS=607.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 266.0942 Da; putative annotation: N/A; putative formula: C17H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12d:scan:6653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322326 SCANS=787 59.0121 338.0 69.491798 50.0 71.012001 279.0 85.028 79.0 89.022697 245.0 92.190598 96.0 96.958397 144.0 101.022697 259.0 104.686897 64.0 113.022797 177.0 119.033096 106.0 125.022797 53.0 134.916 55.0 137.446701 60.0 157.110107 59.0 161.044601 79.0 193.049301 91.0 209.325897 62.0 309.076294 290.0 323.092102 226.0 324.099701 320.0 339.122894 999.0 503.318512 118.0 521.325317 66.0 561.297424 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322327 PEPMASS=875.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 666.2894 Da; putative annotation: N/A; putative formula: C26H46N6O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12d:scan:6917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322327 SCANS=788 85.027802 212.0 129.017899 29.0 133.012695 16.0 147.028503 22.0 179.033707 11.0 191.018494 238.0 209.029297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322328 PEPMASS=857.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 648.2253 Da; putative annotation: N/A; putative formula: C33H36N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12e:scan:5355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322328 SCANS=789 71.0121 21.0 85.027802 222.0 89.0224 13.0 96.958099 12.0 101.022598 12.0 129.017502 26.0 133.013 17.0 147.028107 22.0 179.033295 10.0 179.055099 18.0 191.018402 201.0 209.029205 999.0 221.065399 24.0 485.184906 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322329 PEPMASS=707.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 534.1015 Da; putative annotation: N/A; putative formula: C27H23N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl2:scan:5944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322329 SCANS=790 72.991501 25.0 85.027802 131.0 101.022697 13.0 111.007301 999.0 129.018005 75.0 135.043503 17.0 154.997299 211.0 173.007996 680.0 179.033798 55.0 191.018707 392.0 353.051697 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322330 PEPMASS=865.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 519.0792 Da; putative annotation: N/A; putative formula: C31H23NO-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322330 SCANS=791 63.360199 16.0 71.537598 14.0 76.511299 16.0 78.959 999.0 82.301598 19.0 91.868896 18.0 96.969597 289.0 110.090202 18.0 134.047195 183.0 138.980804 27.0 150.979599 18.0 302.500702 18.0 346.055511 421.0 347.059113 36.0 395.161896 17.0 720.285828 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322331 PEPMASS=762.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide, reduced (delta mass: 97.9813 Da; putative annotation: N/A; putative formula: C4H2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322331 SCANS=792 64.005402 16.0 64.0252 16.0 78.959099 999.0 80.132103 18.0 96.969597 302.0 111.1614 17.0 134.047394 76.0 158.9254 140.0 191.348404 18.0 272.957001 24.0 420.514313 24.0 595.438721 22.0 664.115417 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322332 PEPMASS=616.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 339.2523 Da; putative annotation: N/A; putative formula: C18H33N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_2:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322332 SCANS=793 91.053703 13.0 96.007599 10.0 127.050102 21.0 128.033798 27.0 129.102005 207.0 130.0858 38.0 141.102097 19.0 147.0439 68.0 164.070602 62.0 233.165695 27.0 277.155701 999.0 284.125305 11.0 616.327515 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322333 PEPMASS=382.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine (delta mass: 100.0161 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200517_neg_1:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322333 SCANS=794 115.002296 12.0 133.014206 33.0 134.045898 34.0 150.040894 541.0 164.0569 39.0 192.051804 53.0 206.067398 26.0 250.0569 12.0 282.08429 999.0 382.098694 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322334 PEPMASS=621.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 280.2034 Da; putative annotation: N/A; putative formula: C17H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:13087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322334 SCANS=795 55.176601 79.0 59.013199 606.0 59.124699 76.0 60.689499 89.0 63.009998 80.0 66.788399 77.0 69.395401 86.0 71.013298 436.0 71.044701 78.0 83.049797 137.0 87.008499 234.0 89.024101 822.0 100.688202 110.0 101.0242 380.0 112.985603 192.0 113.024399 217.0 117.397102 98.0 119.035004 230.0 121.029701 150.0 132.570404 103.0 161.045502 134.0 166.698105 102.0 171.102707 170.0 176.025696 129.0 179.056 245.0 187.839005 91.0 251.201294 999.0 251.277802 108.0 252.204697 167.0 323.097687 145.0 341.1091 201.0 389.586914 109.0 468.072388 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322335 PEPMASS=617.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 276.2083 Da; putative annotation: N/A; putative formula: C12H29N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:12474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322335 SCANS=796 53.629299 147.0 56.279701 142.0 58.3606 163.0 59.011902 133.0 59.0131 926.0 59.639 134.0 67.948601 160.0 69.4953 156.0 71.013298 747.0 73.0289 241.0 79.176598 153.0 89.024101 782.0 91.912697 256.0 101.0242 637.0 103.882797 193.0 112.985603 289.0 113.024498 491.0 119.034798 292.0 125.0242 242.0 128.212296 181.0 131.182205 178.0 144.777405 171.0 169.637497 179.0 171.102905 275.0 187.528793 196.0 211.754196 187.0 256.589386 209.0 293.212006 999.0 294.214996 230.0 300.997894 295.0 322.409485 181.0 377.342987 227.0 408.949188 203.0 424.70459 220.0 441.266113 211.0 506.93689 224.0 556.514221 227.0 607.510681 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322336 PEPMASS=653.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 312.2652 Da; putative annotation: N/A; putative formula: C19H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:13816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322336 SCANS=797 51.514999 61.0 53.143902 62.0 54.189899 66.0 57.422798 73.0 57.756699 70.0 58.097599 63.0 59.013199 582.0 61.027302 73.0 65.559196 76.0 70.273804 69.0 71.013397 408.0 76.373901 73.0 77.872101 72.0 79.302002 65.0 80.807098 72.0 87.0084 227.0 89.0242 825.0 91.914703 172.0 101.0243 383.0 101.346703 80.0 112.276901 74.0 113.024498 367.0 115.920799 158.0 119.035004 335.0 130.944199 108.0 161.045303 139.0 165.150208 69.0 179.056107 232.0 188.812302 74.0 203.912796 82.0 204.189301 83.0 250.480804 81.0 267.178009 82.0 278.502808 89.0 283.263885 999.0 284.267792 282.0 311.672485 88.0 315.614807 83.0 323.097992 179.0 341.109009 220.0 380.840607 89.0 434.961487 94.0 438.979797 89.0 470.130005 94.0 520.053101 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322337 PEPMASS=793.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Griseophenone B (delta mass: 456.1741 Da; putative annotation: N/A; putative formula: C18H24N12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8281:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322337 SCANS=798 149.025497 32.0 167.035507 14.0 198.980301 19.0 216.994293 11.0 239.033295 58.0 262.008698 17.0 289.998901 209.0 305.0224 999.0 306.033295 28.0 321.990295 36.0 337.049194 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322338 PEPMASS=429.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 234.0141 Da; putative annotation: N/A; putative formula: C15H6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B8_Apple_Apple1:scan:29 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322338 SCANS=799 57.034 20.0 59.013199 37.0 71.013702 24.0 75.0084 241.0 85.029503 18.0 87.008301 48.0 89.0243 15.0 99.0084 75.0 129.019897 228.0 159.029602 14.0 177.040604 29.0 195.0522 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322339 PEPMASS=397.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322339 SCANS=800 57.033901 26.0 97.065804 88.0 123.082001 35.0 125.097198 999.0 143.107697 17.0 187.097794 928.0 290.988586 13.0 356.978088 11.0 397.221008 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322340 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322340 SCANS=801 58.140499 141.0 59.013199 979.0 60.016499 173.0 61.208199 139.0 71.013199 955.0 75.190102 159.0 89.024101 999.0 92.819504 172.0 93.710899 201.0 101.0242 353.0 113.024101 212.0 118.980598 361.0 131.450607 181.0 180.243393 175.0 193.897995 178.0 239.105301 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322341 PEPMASS=383.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 89.9937 Da; putative annotation: N/A; putative formula: C6H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322341 SCANS=802 103.055603 11.0 114.0606 16.0 119.051003 64.0 129.104294 199.0 147.045807 26.0 160.839905 35.0 160.854507 14.0 163.039993 17.0 163.055496 14.0 164.070602 17.0 177.104401 12.0 180.069305 97.0 184.010406 14.0 187.106003 36.0 187.116898 24.0 189.104202 12.0 221.093399 174.0 221.124298 13.0 249.162506 160.0 292.214386 19.0 293.125 76.0 293.151611 999.0 323.115295 12.0 383.056396 13.0 383.0979 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322342 PEPMASS=377.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 36.4511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000792:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322342 SCANS=803 59.012402 54.0 66.197998 25.0 71.012299 27.0 89.022797 79.0 101.022903 22.0 113.0233 19.0 119.033501 44.0 121.027802 18.0 131.033401 10.0 143.033905 19.0 161.0448 32.0 179.055603 156.0 197.020996 24.0 215.032593 179.0 216.035004 11.0 255.2323 25.0 281.247711 12.0 283.265015 14.0 341.108002 999.0 342.111298 81.0 377.086609 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322343 PEPMASS=621.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 280.2411 Da; putative annotation: N/A; putative formula: C18H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322343 SCANS=804 59.012299 72.0 66.197304 24.0 71.012199 42.0 84.989197 22.0 87.0075 11.0 89.023102 127.0 101.022903 39.0 113.023201 38.0 119.033997 56.0 131.033203 16.0 143.033905 34.0 152.995193 13.0 161.044601 45.0 179.055496 217.0 255.233704 26.0 279.231812 22.0 281.247894 68.0 282.252594 44.0 283.265106 999.0 284.266998 211.0 293.179413 30.0 337.204315 12.0 339.200897 154.0 339.327911 20.0 341.108185 670.0 621.295593 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322344 PEPMASS=379.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D013d0:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322344 SCANS=805 71.023804 153.0 91.054001 78.0 146.060196 39.0 146.960098 36.0 147.044296 147.0 163.086899 111.0 164.070999 157.0 174.955399 155.0 175.086899 226.0 242.943405 15.0 250.124496 26.0 267.150604 13.0 311.140411 999.0 312.143585 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322345 PEPMASS=195.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 43.9687 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RM_BESC-133-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run821:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322345 SCANS=806 59.013699 33.0 71.013802 43.0 89.024399 55.0 101.024399 47.0 119.035004 11.0 131.035004 11.0 151.061096 999.0 151.0681 21.0 151.072098 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322346 PEPMASS=725.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 132.0446 Da; putative annotation: N/A; putative formula: C4H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-38_NEG:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322346 SCANS=807 461.219696 170.0 575.255127 24.0 593.258118 999.0 594.260071 28.0 679.235291 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322347 PEPMASS=725.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 132.0561 Da; putative annotation: N/A; putative formula: C3H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-40_NEG:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322347 SCANS=808 461.22171 135.0 575.252686 30.0 593.262878 999.0 679.229126 164.0 707.30957 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322348 PEPMASS=421.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 229.983 Da; putative annotation: N/A; putative formula: C4H7O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SIR12b:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322348 SCANS=809 57.032902 23.0 78.957497 11.0 85.027901 140.0 87.007103 215.0 92.190697 12.0 96.958504 59.0 111.007202 999.0 129.017899 77.0 130.997101 15.0 173.007996 67.0 191.018707 927.0 323.029205 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322349 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322349 SCANS=810 71.012398 106.0 72.991699 31.0 87.007401 10.0 89.023003 22.0 115.002403 502.0 123.0439 57.0 133.013107 999.0 140.981796 23.0 153.054703 100.0 162.055206 11.0 269.066589 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322350 PEPMASS=635.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 456.3609 Da; putative annotation: N/A; putative formula: C30H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:3516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322350 SCANS=811 55.342701 107.0 59.013199 771.0 61.987499 272.0 67.227097 107.0 68.995003 190.0 69.012398 124.0 69.8265 129.0 71.0131 684.0 73.925903 107.0 76.066399 119.0 89.024101 999.0 94.994202 129.0 101.024399 291.0 111.081802 177.0 112.986 247.0 113.024696 251.0 119.035004 207.0 121.855797 119.0 125.097298 251.0 130.940002 159.0 179.055603 550.0 187.098206 254.0 255.234695 148.0 357.388489 158.0 454.254089 161.0 482.999115 155.0 555.504211 142.0 635.425598 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322351 PEPMASS=858.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 517.4903 Da; putative annotation: N/A; putative formula: C29H59N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:12944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322351 SCANS=812 53.3414 44.0 59.013599 999.0 67.570297 47.0 71.013603 466.0 73.029297 99.0 78.958801 349.0 81.887497 56.0 85.029602 54.0 87.008499 72.0 89.0242 763.0 96.969498 73.0 101.0242 547.0 108.854301 50.0 113.0242 306.0 116.361298 48.0 119.034798 266.0 143.034698 137.0 152.995804 230.0 161.0457 128.0 178.279205 85.0 179.056198 226.0 198.630005 46.0 223.002197 157.0 241.012299 536.0 242.017303 65.0 255.233307 682.0 256.236908 308.0 280.264801 149.0 283.264801 93.0 297.041504 87.0 303.234009 380.0 304.237 240.0 391.227386 139.0 392.231598 97.0 432.507812 53.0 440.543488 55.0 534.490723 202.0 608.633728 52.0 772.06073 64.0 858.526917 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322352 PEPMASS=380.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1F:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322352 SCANS=813 57.014702 28.0 67.574402 29.0 86.409103 34.0 87.831299 28.0 104.908897 29.0 126.030502 32.0 133.014999 135.0 150.041901 999.0 152.271194 32.0 152.541794 30.0 162.852097 31.0 172.0242 39.0 173.455002 45.0 173.462997 75.0 190.380997 28.0 269.061005 34.0 282.08429 862.0 290.358887 31.0 350.370392 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322353 PEPMASS=474.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 299.1478 Da; putative annotation: N/A; putative formula: C13H21N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322353 SCANS=814 85.067497 35.0 113.060204 80.0 115.0401 201.0 129.056198 15.0 131.073303 25.0 157.0513 37.0 174.509094 16.0 175.061096 999.0 298.136902 12.0 430.24939 12.0 438.235413 12.0 474.251495 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322354 PEPMASS=301.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 129.9581 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_A2_n:scan:34 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322354 SCANS=815 54.5144 34.0 58.1731 27.0 60.752602 31.0 78.569 31.0 80.153297 36.0 95.802002 38.0 128.049301 999.0 129.052902 35.0 133.837296 37.0 146.960205 315.0 172.039597 548.0 174.237595 36.0 179.056503 36.0 203.7258 36.0 203.757294 45.0 225.550995 40.0 238.108002 48.0 240.727798 40.0 260.774506 42.0 267.290985 33.0 274.003601 123.0 284.973785 38.0 286.971313 42.0 295.930603 41.0 301.998596 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322355 PEPMASS=419.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Adenosyl-homocysteine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_2:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322355 SCANS=816 50.703999 12.0 52.497799 11.0 59.822201 13.0 71.012299 25.0 71.379204 18.0 73.568703 11.0 74.989502 34.0 85.098 12.0 85.8181 13.0 86.9897 34.0 96.959198 15.0 129.000305 21.0 134.046494 999.0 135.050293 21.0 176.0383 45.0 188.038406 73.0 233.016006 12.0 248.059296 70.0 321.051208 14.0 383.11499 320.0 384.1203 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322356 PEPMASS=489.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 183.0535 Da; putative annotation: N/A; putative formula: C8H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322356 SCANS=817 57.954498 28.0 62.7943 25.0 68.296204 26.0 71.453102 56.0 74.0233 90.0 86.023598 71.0 90.407997 32.0 95.2155 28.0 99.055603 35.0 111.023003 28.0 126.494301 26.0 128.034195 645.0 143.044403 912.0 145.059906 55.0 146.046005 101.0 151.513397 27.0 153.065903 59.0 158.924698 41.0 160.005707 403.0 161.010696 32.0 167.044907 49.0 171.040894 29.0 177.032593 175.0 179.044495 317.0 185.054901 88.0 190.026306 29.0 197.055603 72.0 210.089005 338.0 242.077698 29.0 254.076797 592.0 272.091003 706.0 273.090515 34.0 288.064789 197.0 306.078003 999.0 307.081604 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322357 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S026:scan:10694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322357 SCANS=818 102.037804 206.0 128.049606 191.0 130.066605 999.0 130.078003 78.0 131.075699 233.0 137.058395 159.0 174.058594 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322358 PEPMASS=243.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322358 SCANS=819 85.065903 86.0 105.630096 11.0 113.060898 76.0 115.040001 216.0 130.087204 14.0 131.071396 21.0 146.960999 19.0 152.904404 41.0 157.050507 36.0 174.956299 45.0 175.061096 999.0 196.894302 25.0 243.171204 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322359 PEPMASS=321.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Phe (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322359 SCANS=820 91.057602 13.0 103.0569 35.0 115.086998 248.0 119.051498 22.0 147.043396 66.0 147.0569 25.0 160.931396 26.0 162.832703 17.0 164.074493 79.0 208.949097 30.0 219.156006 96.0 263.138702 999.0 321.094788 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322360 PEPMASS=329.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322360 SCANS=821 107.048302 13.0 119.051903 110.0 129.103897 260.0 143.123199 12.0 163.0392 47.0 180.067001 123.0 187.108704 59.0 247.146393 14.0 249.162399 176.0 293.153107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322361 PEPMASS=400.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 59.5311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322361 SCANS=822 59.012402 57.0 66.174797 11.0 71.012299 44.0 89.022797 155.0 101.023003 40.0 113.0233 39.0 119.033501 80.0 131.033401 17.0 143.034103 38.0 149.044601 11.0 161.0448 55.0 179.055603 276.0 341.108093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322362 PEPMASS=389.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 245.0772 Da; putative annotation: N/A; putative formula: C8H7N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322362 SCANS=823 59.013199 62.0 71.0131 12.0 85.029198 12.0 88.040199 13.0 100.076797 51.0 101.021698 17.0 102.0532 15.0 114.044403 12.0 116.059799 44.0 126.040901 22.0 144.052994 999.0 145.056595 148.0 146.057907 26.0 163.048401 33.0 311.056305 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322363 PEPMASS=381.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 37.9746 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322363 SCANS=824 59.014099 25.0 71.013199 14.0 89.023903 72.0 101.024498 29.0 113.024803 42.0 115.004204 15.0 119.033798 112.0 149.045898 13.0 161.045395 27.0 163.059601 14.0 179.056107 180.0 181.070801 16.0 189.0392 20.0 207.049103 23.0 265.147095 11.0 342.042694 15.0 343.125305 999.0 345.127899 90.0 380.973602 34.0 381.098602 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322364 PEPMASS=752.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 481.2481 Da; putative annotation: N/A; putative formula: C29H31N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:3668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322364 SCANS=825 83.014503 23.0 93.0354 67.0 107.015099 87.0 119.051102 213.0 151.003098 365.0 165.0177 17.0 169.013 29.0 177.017395 60.0 271.061615 999.0 480.240509 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322365 PEPMASS=501.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091553 Dinoterb|2-tert-butyl-4,6-dinitrophenol (delta mass: 262.0562 Da; putative annotation: N/A; putative formula: C8H6N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322365 SCANS=826 107.086502 22.0 150.055893 18.0 151.076294 75.0 164.071594 14.0 166.014496 12.0 166.050797 12.0 176.035202 11.0 178.050797 25.0 179.071198 88.0 194.0457 55.0 207.040894 601.0 208.061295 27.0 209.069107 75.0 224.043793 35.0 239.067093 999.0 256.0336 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322366 PEPMASS=605.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coumatetralyl (delta mass: 314.0914 Da; putative annotation: N/A; putative formula: C17H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322366 SCANS=827 106.042297 47.0 119.050003 19.0 135.045197 62.0 138.031998 32.0 141.070908 208.0 187.0401 30.0 219.081299 28.0 245.097305 13.0 247.112701 194.0 263.107697 18.0 291.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322367 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 73.9324 Da; putative annotation: N/A; putative formula: CH-2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_1_TP0_3:scan:3404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322367 SCANS=828 50.770302 11.0 72.009102 77.0 74.024696 97.0 116.050499 348.0 130.065903 13.0 142.066101 86.0 159.092804 71.0 186.055603 23.0 192.989502 16.0 203.082596 999.0 241.039093 40.0 277.015503 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322368 PEPMASS=669.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 490.365 Da; putative annotation: N/A; putative formula: C27H42N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097179_n:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322368 SCANS=829 51.822102 118.0 53.695099 135.0 59.012299 824.0 71.012299 718.0 76.273003 141.0 83.039803 143.0 88.157204 159.0 89.022903 999.0 91.2313 148.0 94.9496 153.0 101.023201 248.0 113.023102 256.0 119.033501 357.0 161.044205 197.0 179.054993 354.0 192.378006 162.0 227.512802 207.0 259.541992 168.0 293.713898 164.0 428.919495 166.0 458.723511 186.0 464.149414 199.0 484.463989 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322369 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322369 SCANS=830 59.0126 999.0 69.552803 127.0 69.612801 403.0 69.616699 260.0 71.012497 442.0 71.493202 125.0 85.028297 332.0 89.023003 336.0 96.775803 149.0 96.781197 244.0 101.023003 168.0 110.095596 114.0 136.379196 137.0 177.018494 167.0 221.008301 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322370 PEPMASS=214.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.8229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322370 SCANS=831 53.750801 17.0 59.009899 30.0 59.012798 757.0 61.987301 31.0 64.590202 20.0 71.012901 768.0 71.234001 16.0 76.415298 17.0 83.993401 19.0 85.028603 31.0 87.008003 29.0 89.023697 999.0 95.012901 25.0 101.023903 168.0 104.243896 21.0 113.023903 249.0 119.034401 47.0 122.893501 515.0 131.034103 49.0 131.253799 23.0 143.033997 137.0 161.044601 127.0 168.885803 287.0 179.055099 411.0 186.8965 629.0 214.879105 21.0 215.009399 140.0 215.031494 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322371 PEPMASS=412.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 83.9594 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2sm_neg:scan:13906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322371 SCANS=832 54.437302 23.0 78.958199 67.0 92.219101 43.0 112.811096 24.0 134.036301 28.0 134.046402 511.0 243.170303 39.0 328.043213 999.0 410.34021 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322372 PEPMASS=402.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115252 Carabersat|N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:6436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322372 SCANS=833 91.908203 19.0 102.013397 12.0 135.045395 197.0 135.054993 14.0 137.041 147.0 138.036102 252.0 139.020905 15.0 159.045502 11.0 160.040604 637.0 162.056595 39.0 177.072205 154.0 217.087708 46.0 283.065491 39.0 284.072906 584.0 285.081085 14.0 286.090302 16.0 298.088715 999.0 320.109589 148.0 338.120087 250.0 338.1586 15.0 356.130615 82.0 397.955994 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322373 PEPMASS=419.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 244.0774 Da; putative annotation: N/A; putative formula: C12H20O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322373 SCANS=834 85.064301 130.0 88.986603 28.0 113.059303 103.0 115.038597 309.0 128.033905 10.0 129.054306 16.0 131.070007 29.0 142.008606 13.0 143.016098 12.0 157.049393 43.0 175.060104 999.0 243.069595 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322374 PEPMASS=615.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 287.1125 Da; putative annotation: N/A; putative formula: C12H21N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:18:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322374 SCANS=835 56.5481 19.0 65.6987 15.0 78.958 96.0 87.524101 14.0 103.158302 17.0 134.046402 654.0 142.016205 17.0 328.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322375 PEPMASS=623.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 282.1607 Da; putative annotation: N/A; putative formula: C13H23N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322375 SCANS=836 56.8283 93.0 59.012299 565.0 65.454697 86.0 65.866997 90.0 71.012299 671.0 72.347702 104.0 83.012299 147.0 89.022903 422.0 99.007004 140.0 101.022903 472.0 113.023003 179.0 119.0336 300.0 121.028099 156.0 125.0233 139.0 133.080994 105.0 159.101303 119.0 179.055603 213.0 195.064499 142.0 198.936005 120.0 219.548599 119.0 253.180801 655.0 293.753815 125.0 312.794312 149.0 323.099213 207.0 329.175201 999.0 491.227814 421.0 623.2724 786.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322376 PEPMASS=609.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 430.3463 Da; putative annotation: N/A; putative formula: C29H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098431_n:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322376 SCANS=837 55.034901 112.0 59.012501 658.0 67.969597 103.0 71.012398 576.0 72.772499 141.0 72.924797 115.0 80.655701 119.0 89.022903 999.0 101.023102 373.0 112.395401 131.0 113.023102 148.0 119.033897 264.0 149.097305 121.0 184.378601 123.0 211.331604 122.0 215.173492 135.0 221.417801 139.0 353.434509 144.0 376.810211 139.0 411.327515 165.0 429.336914 828.0 503.923096 155.0 577.634521 164.0 609.405884 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322377 PEPMASS=353.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Theanine (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D95_NEG:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322377 SCANS=838 74.024101 17.0 84.0448 48.0 99.055603 14.0 127.0504 13.0 127.086899 17.0 128.034805 51.0 129.102402 28.0 155.081802 411.0 173.092194 999.0 173.464096 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322378 PEPMASS=507.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 166.0621 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322378 SCANS=839 50.832298 170.0 51.054501 209.0 52.146702 203.0 52.502399 190.0 59.012199 999.0 60.009399 229.0 60.721901 196.0 71.012299 600.0 75.644402 220.0 82.474998 222.0 84.552299 234.0 85.028099 506.0 89.022797 773.0 90.226402 222.0 99.007103 304.0 101.023003 619.0 113.022903 820.0 119.033501 319.0 131.069199 274.0 143.034103 370.0 161.044601 369.0 168.040894 410.0 173.650299 242.0 183.139603 248.0 310.137909 245.0 310.755493 263.0 323.099304 334.0 335.403809 342.0 378.894012 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322379 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1065 Da; putative annotation: Sucrose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_2_HILICneg:scan:13234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322379 SCANS=840 49.565899 52.0 59.014 616.0 71.014 503.0 72.017998 89.0 85.029503 75.0 86.267403 57.0 89.024498 628.0 90.028397 105.0 101.024803 190.0 111.684097 63.0 112.986298 93.0 113.024803 153.0 119.035202 157.0 162.050507 59.0 179.0569 197.0 341.110199 568.0 342.11261 999.0 444.001404 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322380 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0695 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample4_1332_SN_125ML_2NEG2:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322380 SCANS=841 51.065399 184.0 59.012798 999.0 70.021004 230.0 71.012901 817.0 85.028503 339.0 89.023499 963.0 96.958702 271.0 101.023499 753.0 113.023598 991.0 119.034103 610.0 180.208801 192.0 193.070496 455.0 224.8116 380.0 355.125092 624.0 368.756989 219.0 517.177429 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322381 PEPMASS=305.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 130.0952 Da; putative annotation: N/A; putative formula: C3H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322381 SCANS=842 57.033901 85.0 57.034401 86.0 59.013401 93.0 59.013802 87.0 71.012497 186.0 71.013 331.0 71.013603 444.0 71.014198 351.0 71.014801 200.0 72.992104 90.0 72.992699 121.0 72.993301 117.0 72.993896 81.0 75.007103 82.0 75.007698 174.0 75.008301 270.0 75.008904 258.0 75.009598 158.0 85.027901 256.0 85.028702 473.0 85.029404 666.0 85.030197 567.0 85.030899 337.0 85.0317 126.0 87.007797 134.0 87.008499 200.0 87.0093 179.0 87.010101 83.0 95.013199 109.0 95.014099 198.0 95.014999 154.0 96.959999 112.0 96.960899 110.0 99.007401 141.0 99.0084 236.0 99.0093 252.0 99.010201 162.0 113.022003 306.0 113.023102 582.0 113.0243 845.0 113.025398 759.0 113.026604 469.0 113.027702 204.0 129.088196 122.0 129.0896 398.0 129.090897 726.0 129.0923 999.0 129.093704 821.0 129.095093 484.0 129.096497 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322382 PEPMASS=411.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 244.0704 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_posneg:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322382 SCANS=843 69.008499 15.0 69.008698 33.0 69.009003 52.0 69.0093 57.0 69.009598 38.0 69.009804 19.0 96.019302 21.0 96.019699 49.0 96.020203 78.0 96.020599 88.0 96.021103 61.0 96.0215 31.0 97.003899 12.0 97.004303 18.0 97.004799 16.0 97.005203 10.0 124.012497 11.0 124.013199 30.0 124.013901 95.0 124.014503 179.0 124.015198 258.0 124.0158 231.0 124.016502 141.0 124.017097 59.0 124.017799 14.0 142.024902 12.0 142.025696 18.0 142.026505 17.0 142.027298 11.0 167.015198 16.0 167.016296 18.0 167.017303 50.0 167.018295 180.0 167.019302 487.0 167.020401 816.0 167.021393 999.0 167.0224 739.0 167.023407 417.0 167.024506 133.0 167.025497 37.0 167.026505 16.0 167.027496 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322383 PEPMASS=347.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 180.0689 Da; putative annotation: N/A; putative formula: C12H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_87_Top10_posneg:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322383 SCANS=844 69.008499 18.0 69.008797 37.0 69.009003 57.0 69.0093 55.0 69.009598 34.0 69.009804 15.0 96.019302 23.0 96.019798 49.0 96.020203 76.0 96.020699 75.0 96.021103 48.0 96.021599 22.0 97.004303 11.0 97.004799 11.0 124.013199 32.0 124.013901 108.0 124.014603 196.0 124.015198 269.0 124.0159 223.0 124.016502 134.0 124.017197 51.0 124.017799 15.0 124.019897 10.0 142.025803 11.0 167.017395 49.0 167.018402 213.0 167.019394 532.0 167.020401 876.0 167.0215 999.0 167.022507 702.0 167.023499 381.0 167.024506 125.0 167.025604 46.0 167.026596 27.0 167.027603 16.0 179.053894 15.0 179.055099 29.0 179.056198 43.0 179.057297 39.0 179.058502 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322384 PEPMASS=387.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 194.0428 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322384 SCANS=845 59.013699 78.0 71.013802 53.0 72.992996 134.0 73.029297 22.0 85.029404 32.0 89.0243 90.0 101.024002 44.0 103.0037 110.0 113.024399 208.0 129.019806 13.0 131.034805 100.0 133.014099 19.0 157.013702 25.0 163.025299 24.0 175.025101 36.0 193.035202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322385 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 203.079 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322385 SCANS=846 59.013599 57.0 71.013702 49.0 72.992897 127.0 73.029099 18.0 85.029404 34.0 89.0243 89.0 101.024399 48.0 103.003502 112.0 113.0242 165.0 129.019302 23.0 131.034897 81.0 133.014008 21.0 142.050507 13.0 157.013794 23.0 163.024704 19.0 175.024704 43.0 193.035202 999.0 396.11441 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322386 PEPMASS=420.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 287.0857 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322386 SCANS=847 71.013397 181.0 72.992798 47.0 85.607697 12.0 87.008301 12.0 89.0242 39.0 115.0037 558.0 133.014297 999.0 252.353195 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322387 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.1829 Da; putative annotation: N/A; putative formula: C16H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:10681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322387 SCANS=848 58.4557 97.0 58.535 106.0 59.013199 579.0 59.927299 91.0 66.908302 111.0 71.013298 553.0 89.024101 999.0 90.1894 103.0 100.6623 103.0 101.0243 335.0 108.752403 110.0 112.985802 132.0 113.024399 171.0 119.035004 293.0 125.0243 126.0 130.952103 119.0 146.938995 136.0 147.822693 111.0 169.014297 201.0 174.956299 398.0 179.056 278.0 190.928299 185.0 209.118393 146.0 283.8255 127.0 321.616486 120.0 415.233398 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322388 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:8157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322388 SCANS=849 50.750198 122.0 54.255901 118.0 59.013 636.0 59.0779 99.0 61.319801 121.0 64.769203 108.0 71.0131 674.0 71.139999 154.0 84.180603 109.0 85.028801 161.0 89.024002 999.0 91.914902 234.0 93.238602 138.0 99.475899 125.0 100.732697 110.0 101.0242 331.0 112.985199 131.0 113.0243 229.0 119.034698 319.0 125.0242 396.0 136.477707 140.0 143.035095 155.0 151.003601 473.0 151.040298 155.0 161.045502 285.0 169.013794 688.0 180.003098 136.0 225.149902 399.0 271.060394 681.0 300.999115 302.0 341.065094 177.0 387.201996 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322389 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.0568 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:8758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322389 SCANS=850 54.4603 16.0 59.012798 439.0 59.746399 14.0 61.9874 25.0 71.012802 265.0 85.431198 16.0 87.007797 18.0 89.016998 25.0 89.023399 577.0 89.0298 25.0 96.2201 16.0 99.007797 18.0 101.0233 112.0 101.631203 15.0 113.023697 89.0 119.034103 109.0 120.456398 14.0 131.033798 18.0 143.0345 19.0 149.0457 22.0 149.979004 15.0 156.613998 14.0 161.045593 36.0 163.087601 14.0 163.112305 17.0 165.066498 36.0 179.055603 291.0 181.076508 999.0 181.096802 49.0 181.122498 225.0 181.138596 20.0 182.080795 30.0 197.060303 29.0 199.165604 14.0 207.102005 305.0 225.066696 343.0 225.088806 85.0 225.113297 915.0 225.139801 213.0 225.160095 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322390 PEPMASS=520.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_M:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322390 SCANS=851 78.958199 31.0 112.985603 86.0 140.011902 21.0 196.037796 89.0 214.048798 22.0 248.960098 18.0 255.233002 999.0 256.236206 69.0 452.27829 215.0 453.280487 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322391 PEPMASS=1261.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL357497 CollisionEnergy:102040 (delta mass: 654.2547 Da; putative annotation: N/A; putative formula: C33H42N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G12_GG12_01_8348:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322391 SCANS=852 137.024796 37.0 153.056305 65.0 155.035797 44.0 181.014603 114.0 182.022705 12.0 197.046295 28.0 211.062698 142.0 380.172485 39.0 395.19809 11.0 577.220703 57.0 592.245178 187.0 593.247314 23.0 607.268921 999.0 608.271301 218.0 609.272583 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322392 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 17.1455 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_24HRS_B_LIPID_171_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322392 SCANS=853 115.129501 162.0 164.995804 101.0 183.204605 999.0 184.230392 113.0 209.185593 167.0 210.064407 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322393 PEPMASS=523.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 332.0739 Da; putative annotation: N/A; putative formula: C26H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322393 SCANS=854 50.0187 30.0 54.363098 30.0 55.8825 29.0 58.272701 27.0 59.864899 30.0 67.776398 29.0 75.058098 33.0 80.068398 34.0 82.248802 37.0 85.029297 48.0 85.4272 37.0 87.008499 110.0 89.237 29.0 91.070503 30.0 100.173897 38.0 100.320702 32.0 111.008698 716.0 112.012199 35.0 114.139702 37.0 129.019608 57.0 134.086899 38.0 155.951294 33.0 156.406403 33.0 158.184601 36.0 169.603394 34.0 173.009201 73.0 185.909103 37.0 187.231201 32.0 191.019699 999.0 191.028 60.0 192.023605 73.0 197.137405 35.0 211.568298 34.0 273.107391 33.0 282.319 35.0 290.720215 31.0 317.626404 37.0 339.413788 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322394 PEPMASS=349.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 44.3051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:3742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322394 SCANS=855 57.0336 31.0 59.012901 390.0 78.9179 79.0 78.958 93.0 79.956398 74.0 80.915802 167.0 80.964203 68.0 96.959099 105.0 101.059998 25.0 121.028503 23.0 121.064301 23.0 124.0065 29.0 125.0961 25.0 127.112602 29.0 146.986404 128.0 180.988907 54.0 199.134003 59.0 204.989304 28.0 216.989502 37.0 219.137802 22.0 225.122498 34.0 232.957108 125.0 232.981995 29.0 242.987305 25.0 243.177002 28.0 244.985397 48.0 261.186615 47.0 261.2229 68.0 268.985413 61.0 282.980103 83.0 287.202911 54.0 288.991302 50.0 291.19519 80.0 293.212708 26.0 295.227509 39.0 304.909485 314.0 305.177399 33.0 305.212189 268.0 305.249603 27.0 311.133789 32.0 311.222809 263.0 313.238586 999.0 328.982605 106.0 331.122711 60.0 331.192688 41.0 348.99231 58.0 349.075714 54.0 349.126587 41.0 349.203796 355.0 349.23999 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322395 PEPMASS=308.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 111.9771 Da; putative annotation: N/A; putative formula: C8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322395 SCANS=856 59.9603 10.0 65.0392 34.0 65.0411 13.0 65.653099 10.0 66.034599 15.0 69.808899 13.0 81.227097 12.0 84.361099 13.0 88.115303 11.0 92.0504 574.0 96.503601 13.0 103.323799 13.0 114.575996 14.0 116.050301 15.0 118.066101 44.0 120.081703 150.0 130.066498 14.0 132.338898 11.0 144.081802 68.0 148.146698 16.0 162.933899 11.0 179.073898 146.0 179.086502 325.0 180.081802 999.0 188.762497 12.0 192.081802 907.0 193.089493 36.0 194.097397 603.0 196.113007 592.0 211.063705 78.0 225.078995 31.0 226.838593 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322396 PEPMASS=517.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 259.0445 Da; putative annotation: N/A; putative formula: C8H9N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_A1-A12_NEG:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322396 SCANS=857 78.958504 210.0 96.969101 999.0 138.979507 42.0 173.519104 23.0 173.528595 14.0 199.000504 265.0 240.026993 231.0 241.030594 15.0 258.037506 442.0 259.040894 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322397 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322397 SCANS=858 57.033199 12.0 58.718601 11.0 59.012402 133.0 59.994301 11.0 62.926899 10.0 71.012398 99.0 73.027901 26.0 81.523003 11.0 85.027901 39.0 85.262703 11.0 89.022903 70.0 95.012199 16.0 101.023102 89.0 113.023201 47.0 119.034103 15.0 123.965698 13.0 126.710701 13.0 161.044601 31.0 165.053406 12.0 227.070297 29.0 256.07309 15.0 313.144714 999.0 326.115509 27.0 327.088013 28.0 330.110809 55.0 341.102112 24.0 341.141815 24.0 344.127899 37.0 345.134186 261.0 356.127686 24.0 357.134796 43.0 359.110687 27.0 359.149689 136.0 370.95459 13.0 371.149811 21.0 374.138092 41.0 389.161194 101.0 422.202393 12.0 521.205322 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322398 PEPMASS=429.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_23:scan:4308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322398 SCANS=859 59.012699 133.0 61.987301 12.0 71.012703 116.0 73.028397 23.0 83.012802 59.0 85.028198 13.0 85.274498 11.0 87.007599 64.0 89.0233 310.0 101.0233 153.0 112.984703 12.0 113.0233 159.0 119.033798 148.0 125.0233 12.0 131.033798 30.0 143.033707 56.0 149.044693 26.0 161.044601 102.0 179.054993 237.0 221.065994 13.0 323.097992 98.0 341.108185 999.0 342.111694 65.0 383.118713 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322399 PEPMASS=305.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0085 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D7_483:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322399 SCANS=860 56.112801 25.0 59.013302 593.0 67.029503 34.0 71.013397 498.0 73.028999 83.0 85.029198 80.0 89.0187 33.0 89.0242 858.0 97.029602 30.0 101.024399 301.0 107.086304 33.0 113.024803 162.0 119.034897 260.0 125.035698 91.0 131.034698 165.0 143.035004 71.0 149.045593 369.0 161.044998 154.0 167.132996 36.0 179.056198 999.0 209.067093 95.0 225.966797 35.0 236.928696 32.0 239.077896 52.0 251.077301 42.0 269.087494 209.0 270.166809 32.0 274.552002 38.0 292.263885 31.0 305.064514 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322400 PEPMASS=217.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF9_NEG:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322400 SCANS=861 72.9925 51.0 87.007896 23.0 93.033897 13.0 107.049202 15.0 115.0028 12.0 119.0494 220.0 121.028702 81.0 134.036301 35.0 135.044296 293.0 137.023407 16.0 163.039001 431.0 173.471405 10.0 181.0495 999.0 183.162399 11.0 190.2397 10.0 217.107193 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322401 PEPMASS=481.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 203.9629 Da; putative annotation: N/A; putative formula: C8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322401 SCANS=862 84.9897 76.0 107.049301 59.0 112.985001 768.0 113.988197 13.0 121.028801 302.0 122.031898 11.0 127.112198 404.0 128.115906 14.0 129.127502 31.0 134.036697 928.0 135.042999 34.0 147.007706 53.0 149.023697 11.0 184.532898 10.0 197.115402 144.0 205.1595 64.0 221.040405 13.0 233.154099 154.0 234.158203 16.0 277.144196 999.0 278.147797 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322402 PEPMASS=617.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 255.0161 Da; putative annotation: N/A; putative formula: C7H6N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322402 SCANS=863 54.299099 10.0 78.959198 999.0 89.599899 13.0 89.603203 17.0 96.969803 51.0 97.994698 31.0 131.868607 11.0 150.042297 20.0 156.012802 55.0 211.001602 127.0 219.276901 18.0 254.0065 102.0 362.0513 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322403 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 207.0892 Da; putative annotation: N/A; putative formula: C11H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0169_2:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322403 SCANS=864 55.1035 10.0 58.0285 43.0 61.987 10.0 70.028397 39.0 73.5737 10.0 81.7276 12.0 87.388702 10.0 91.053902 33.0 147.044098 75.0 164.063202 13.0 164.070801 364.0 165.073395 25.0 174.547302 10.0 176.135406 11.0 206.081604 999.0 206.093201 25.0 207.0849 69.0 216.895905 15.0 375.310303 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322404 PEPMASS=432.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 126.1046 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322404 SCANS=865 58.031601 23.0 74.023201 30.0 86.020203 13.0 99.056396 78.0 101.069504 21.0 127.051102 31.0 128.0354 294.0 135.054703 18.0 137.076599 12.0 141.065201 25.0 142.5952 12.0 143.046997 670.0 144.012604 17.0 144.991104 17.0 145.061996 27.0 146.044006 40.0 153.070099 58.0 160.006195 143.0 166.100204 49.0 167.048904 88.0 167.082703 34.0 170.032196 14.0 177.032196 67.0 179.047302 175.0 181.059692 14.0 184.110199 12.0 185.060196 62.0 192.077194 14.0 197.057907 37.0 197.072906 22.0 198.091507 61.0 210.089798 257.0 213.035095 20.0 228.101593 26.0 254.078705 308.0 270.108704 23.0 272.088104 451.0 273.236603 17.0 288.066895 136.0 288.082397 12.0 295.262512 12.0 305.100403 12.0 306.076904 999.0 345.053192 45.0 432.062714 22.0 432.087708 87.0 432.104095 14.0 432.158508 25.0 432.181702 402.0 432.217407 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322405 PEPMASS=520.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 260.9945 Da; putative annotation: N/A; putative formula: C8H7NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322405 SCANS=866 78.958702 32.0 96.969101 332.0 138.979706 42.0 168.989899 74.0 169.992706 22.0 199.002197 66.0 200.005096 37.0 224.002502 14.0 241.011703 24.0 242.014496 23.0 258.212189 16.0 259.02179 999.0 260.025696 970.0 520.052979 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322406 PEPMASS=473.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 169.997 Da; putative annotation: N/A; putative formula: C7H9O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322406 SCANS=867 58.031101 12.0 78.955597 28.0 96.008698 83.0 96.9702 79.0 128.034195 318.0 146.046707 118.0 155.043106 50.0 156.023605 17.0 168.989807 104.0 182.045303 99.0 211.0 36.0 226.034103 97.0 229.014206 81.0 241.081299 28.0 243.0336 31.0 285.072693 999.0 303.084991 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322407 PEPMASS=520.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 261.0547 Da; putative annotation: N/A; putative formula: C8H7N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322407 SCANS=868 78.958298 29.0 96.968803 286.0 138.979004 33.0 168.989105 56.0 169.9935 15.0 199.000198 77.0 200.003403 47.0 223.002502 11.0 224.006393 13.0 259.021912 975.0 259.194092 11.0 260.024994 999.0 520.053528 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322408 PEPMASS=401.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:11588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322408 SCANS=869 52.672501 48.0 59.012299 999.0 61.3741 49.0 71.012398 290.0 72.543098 51.0 72.991501 120.0 78.957497 93.0 89.022797 583.0 89.7201 54.0 90.003799 50.0 96.968697 51.0 101.022903 296.0 113.023003 212.0 119.033302 369.0 125.022598 81.0 129.605896 58.0 129.616196 72.0 141.015396 115.0 143.034302 59.0 154.9935 98.0 161.044006 98.0 179.053802 362.0 220.888397 63.0 220.915802 56.0 236.967896 64.0 253.216202 328.0 279.31839 58.0 309.348114 55.0 319.244904 71.0 341.106415 963.0 400.981598 115.0 401.243896 151.0 401.299103 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322409 PEPMASS=707.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 354.0952 Da; putative annotation: N/A; putative formula: C16H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322409 SCANS=870 114.439102 19.0 135.044495 178.0 161.023804 41.0 173.044601 31.0 173.536102 198.0 179.034195 613.0 191.055298 890.0 208.148102 14.0 353.08609 999.0 353.125214 20.0 354.089691 31.0 375.066589 23.0 628.41272 17.0 659.627014 15.0 707.179077 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322410 PEPMASS=524.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 87.0313 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322410 SCANS=871 78.959 674.0 96.969498 56.0 150.980103 18.0 152.995697 999.0 171.006302 26.0 283.263885 23.0 437.267212 323.0 464.312592 14.0 524.298584 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322411 PEPMASS=426.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322411 SCANS=872 58.028702 60.0 74.023697 219.0 82.028702 14.0 86.023697 96.0 86.060097 12.0 87.055298 17.0 90.000999 17.0 93.0336 12.0 99.055298 131.0 100.0028 17.0 101.071098 14.0 109.076103 13.0 125.035004 59.0 127.0504 27.0 128.034393 683.0 135.055801 35.0 141.066193 39.0 143.045303 999.0 145.061096 45.0 146.045105 93.0 153.000793 44.0 153.066101 66.0 160.006699 278.0 166.098099 55.0 167.045502 71.0 167.081802 29.0 169.024704 14.0 171.076294 23.0 177.033295 113.0 179.045593 246.0 181.061096 29.0 184.108093 17.0 185.055893 47.0 192.076904 23.0 194.045395 14.0 197.056396 49.0 210.088104 266.0 228.098694 20.0 242.077606 20.0 254.048996 21.0 254.078094 281.0 272.055511 17.0 272.088989 382.0 272.121002 22.0 288.066711 91.0 297.054199 13.0 303.152496 46.0 306.076508 752.0 426.098785 15.0 426.15271 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322412 PEPMASS=651.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Preglabridin (delta mass: 326.1526 Da; putative annotation: N/A; putative formula: C13H22N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3308:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322412 SCANS=873 109.030502 15.0 121.030403 59.0 135.045502 191.0 147.045197 53.0 148.053497 19.0 173.062897 20.0 177.092697 39.0 188.085007 13.0 189.093796 63.0 203.106796 95.0 215.107697 43.0 216.113602 17.0 256.078796 12.0 263.140991 14.0 307.129486 10.0 325.145813 999.0 326.153015 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322413 PEPMASS=547.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 274.062 Da; putative annotation: N/A; putative formula: C12H11N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3146:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322413 SCANS=874 133.030502 41.0 172.018494 28.0 186.033798 52.0 213.020706 21.0 230.024002 20.0 258.017914 210.0 258.21051 18.0 273.040009 999.0 284.020294 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322414 PEPMASS=229.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 79.9561 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322414 SCANS=875 78.0336 12.0 79.955902 75.0 80.963699 83.0 106.028397 49.0 107.036301 16.0 108.044098 11.0 122.023399 72.0 150.018494 999.0 150.054596 322.0 229.976303 192.0 230.011703 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322415 PEPMASS=345.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:3888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322415 SCANS=876 51.304501 11.0 84.9897 69.0 92.794899 11.0 107.0494 56.0 121.028603 313.0 127.1119 500.0 129.127106 13.0 134.036407 999.0 135.044098 30.0 147.007996 103.0 190.998795 19.0 197.115204 55.0 205.159302 52.0 232.529404 11.0 233.154297 108.0 234.964203 10.0 277.144806 658.0 317.296295 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322416 PEPMASS=541.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 348.2303 Da; putative annotation: N/A; putative formula: C21H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322416 SCANS=877 59.013599 61.0 60.142899 14.0 71.013702 50.0 72.992996 138.0 73.029404 22.0 85.029297 29.0 89.0243 95.0 96.959503 10.0 101.0243 54.0 103.003601 110.0 113.024399 199.0 129.019104 23.0 131.034897 100.0 133.014206 31.0 149.0448 10.0 157.013901 27.0 163.024902 26.0 175.024597 45.0 193.035202 999.0 296.616791 62.0 297.1203 24.0 297.617004 13.0 302.598785 21.0 303.606506 22.0 304.614014 15.0 443.172913 19.0 461.18219 19.0 541.266602 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322417 PEPMASS=338.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole (delta mass: 206.0429 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:25_st2a_1h:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322417 SCANS=878 104.049599 54.0 131.036407 527.0 132.044495 999.0 175.026398 190.0 176.034302 784.0 338.087006 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322418 PEPMASS=721.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 440.1903 Da; putative annotation: N/A; putative formula: C19H36O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322418 SCANS=879 51.5718 12.0 54.5154 13.0 57.033401 17.0 58.5755 12.0 59.012798 23.0 73.8069 13.0 83.049004 23.0 86.267799 14.0 89.682701 15.0 101.072502 15.0 106.010002 19.0 111.044296 17.0 113.022598 16.0 115.075302 14.0 120.893997 15.0 121.208298 14.0 123.080299 73.0 139.075607 18.0 171.117096 107.0 176.278305 15.0 181.047699 17.0 189.127701 41.0 201.127304 57.0 207.137695 36.0 219.138 36.0 234.408203 14.0 237.149094 284.0 280.112 16.0 281.100708 43.0 281.139191 999.0 303.492096 26.0 303.512299 30.0 313.421814 15.0 341.107605 71.0 377.676697 17.0 503.848114 17.0 514.865784 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322419 PEPMASS=363.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 172.0138 Da; putative annotation: N/A; putative formula: C6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322419 SCANS=880 73.507896 12.0 75.041 14.0 78.437103 14.0 85.028503 40.0 87.007698 97.0 91.916901 16.0 111.007797 455.0 124.029602 16.0 129.018494 83.0 129.364395 13.0 130.571793 16.0 173.008499 26.0 191.018997 999.0 206.645096 16.0 217.333893 25.0 230.245895 18.0 283.511414 17.0 289.183289 14.0 303.508911 25.0 309.459015 17.0 363.058197 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322420 PEPMASS=223.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 44.0777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:11749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322420 SCANS=881 51.868698 110.0 55.5177 107.0 56.7598 109.0 56.798401 102.0 56.9501 104.0 58.514702 104.0 59.013 416.0 71.0131 395.0 74.581802 109.0 74.628502 116.0 84.076897 117.0 87.008102 192.0 89.023804 827.0 101.0242 206.0 112.504501 110.0 113.0242 140.0 114.217499 128.0 115.4002 111.0 119.034798 137.0 131.933395 123.0 135.197006 112.0 148.205093 140.0 151.531906 132.0 167.106506 155.0 179.056 527.0 179.143906 140.0 195.138794 446.0 199.231201 108.0 200.939804 130.0 205.122803 316.0 223.027496 149.0 223.133698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322421 PEPMASS=457.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 326.1214 Da; putative annotation: N/A; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322421 SCANS=882 70.029099 15.0 72.008499 10.0 95.0242 25.0 112.984703 15.0 113.034698 263.0 114.018799 150.0 131.045197 999.0 131.056396 22.0 131.062103 16.0 132.048706 22.0 145.060898 12.0 173.531799 23.0 173.551498 28.0 285.081085 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322422 PEPMASS=647.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 306.2207 Da; putative annotation: N/A; putative formula: C20H26N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322422 SCANS=883 50.423901 49.0 57.034698 59.0 59.013901 738.0 61.9884 878.0 69.141296 439.0 71.013901 535.0 72.992996 57.0 83.013901 67.0 85.029503 80.0 87.008598 191.0 89.0243 725.0 101.024101 329.0 108.668404 50.0 113.024696 222.0 119.035004 233.0 138.588806 62.0 143.035507 88.0 152.850998 63.0 161.0457 118.0 179.056702 262.0 277.217194 999.0 278.220093 194.0 323.096008 278.0 341.108307 565.0 383.942505 62.0 445.916809 64.0 601.322083 181.0 602.332825 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322423 PEPMASS=259.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxo-5-phenylpentanoic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322423 SCANS=884 55.017502 22.0 91.053802 47.0 99.007401 214.0 102.947403 41.0 146.9375 55.0 147.080307 369.0 173.059906 52.0 190.927094 14.0 191.070496 999.0 213.053101 15.0 259.058197 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322424 PEPMASS=643.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2,N2-Dimethylguanosine (delta mass: 333.1065 Da; putative annotation: N/A; putative formula: C16H20N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322424 SCANS=885 65.313797 34.0 79.185501 34.0 80.264297 39.0 133.014297 83.0 139.145493 39.0 178.072601 999.0 203.977798 44.0 206.750305 38.0 214.4599 34.0 220.6689 38.0 247.891602 41.0 310.115692 622.0 386.173004 39.0 396.798615 56.0 527.215027 42.0 643.219421 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322425 PEPMASS=493.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2,N2-Dimethylguanosine (delta mass: 183.0574 Da; putative annotation: N/A; putative formula: C6H9N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322425 SCANS=886 51.080601 17.0 51.7789 17.0 58.771 19.0 70.669899 18.0 91.792397 42.0 94.247803 20.0 98.071198 21.0 133.014206 72.0 173.617599 26.0 178.072601 999.0 238.929001 21.0 310.115509 690.0 408.814087 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322426 PEPMASS=699.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 490.111 Da; putative annotation: N/A; putative formula: C23H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:5416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322426 SCANS=887 57.033001 14.0 85.027802 220.0 129.017807 31.0 133.012604 16.0 147.028503 25.0 165.039093 91.0 179.0336 14.0 191.0186 217.0 209.029404 999.0 327.074493 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322427 PEPMASS=817.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 644.1376 Da; putative annotation: N/A; putative formula: C29H36N6O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl5:scan:6192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322427 SCANS=888 72.991203 18.0 85.027702 136.0 101.022903 11.0 111.007103 999.0 129.017807 80.0 135.043396 20.0 154.997101 210.0 173.007706 653.0 179.033493 57.0 191.018402 372.0 209.029404 12.0 353.05249 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322428 PEPMASS=203.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxypyridine-2-methanol (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0001_MX746106_negBA_46-046:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322428 SCANS=889 66.036201 40.0 78.0326 55.0 94.0289 453.0 96.959396 103.0 106.028603 72.0 106.037598 36.0 122.023903 999.0 124.040901 875.0 160.034897 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322429 PEPMASS=245.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 58.0421 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D013d-14:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322429 SCANS=890 57.0331 24.0 97.064598 168.0 123.080704 19.0 125.0961 999.0 126.0998 13.0 143.106506 10.0 159.065399 12.0 169.086304 17.0 187.097 491.0 188.101105 12.0 245.048294 38.0 245.139404 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322430 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 71.9525 Da; putative annotation: N/A; putative formula: C2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322430 SCANS=891 50.379501 12.0 59.012501 52.0 61.580601 17.0 61.987 59.0 71.012299 18.0 72.9916 56.0 73.028 33.0 74.997498 24.0 75.001801 328.0 75.007301 386.0 78.957603 312.0 81.932404 18.0 87.547798 19.0 89.023102 69.0 92.1782 35.0 94.991402 40.0 96.958397 26.0 103.196701 16.0 103.918999 22.0 116.9757 24.0 117.0177 27.0 118.991798 874.0 135.028702 839.0 135.039001 40.0 136.032196 43.0 140.010895 119.0 146.752197 17.0 156.447693 17.0 161.044098 22.0 162.981903 999.0 163.985596 29.0 193.137207 17.0 196.201996 17.0 206.972107 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322431 PEPMASS=637.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 296.1892 Da; putative annotation: N/A; putative formula: C19H24N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322431 SCANS=892 51.872101 94.0 51.940399 93.0 59.013 693.0 60.475201 116.0 61.544102 109.0 64.981499 98.0 65.038696 103.0 71.0131 509.0 81.436203 113.0 89.023903 578.0 91.9142 173.0 101.024101 315.0 104.346901 122.0 104.406097 121.0 106.901398 130.0 112.985497 272.0 113.0242 370.0 119.034798 305.0 122.396301 106.0 123.5037 123.0 150.853104 120.0 179.056107 159.0 197.093094 131.0 227.327301 132.0 261.753387 139.0 277.217285 999.0 278.220612 172.0 311.989807 131.0 313.581512 161.0 341.109314 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322432 PEPMASS=651.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2Z)-2-(.beta.-D-Glucopyranosyloxy)-3-phenyl-2-propenoic acid (delta mass: 326.1 Da; putative annotation: N/A; putative formula: C10H23N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:7920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322432 SCANS=893 71.013298 58.0 73.028999 20.0 85.029099 25.0 91.055 28.0 101.0242 43.0 113.0243 33.0 119.050201 999.0 120.053497 82.0 125.024101 10.0 161.045395 52.0 163.039993 116.0 169.014297 19.0 181.014297 11.0 300.998596 14.0 325.092804 245.0 326.096008 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322433 PEPMASS=378.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.1675 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A1_blank_blank_170406035709_170527123246:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322433 SCANS=894 59.0103 27.0 59.013401 632.0 60.016602 36.0 68.995102 25.0 71.013397 479.0 72.992599 30.0 75.007896 25.0 85.028999 40.0 87.008499 31.0 89.018799 28.0 89.024597 666.0 90.0271 100.0 101.024696 352.0 108.990799 27.0 112.986099 32.0 113.025101 255.0 114.027496 42.0 119.035301 255.0 120.038002 35.0 131.0354 32.0 143.0354 80.0 149.045197 37.0 161.046707 116.0 171.006302 29.0 179.055801 331.0 180.059998 87.0 190.993698 81.0 191.0112 34.0 195.0065 25.0 198.077393 76.0 199.019394 46.0 202.992798 39.0 206.987305 32.0 210.999298 140.0 215.012299 40.0 215.030304 53.0 216.035599 101.0 217.029602 238.0 221.248306 25.0 231.005295 37.0 233.344193 27.0 234.999496 34.0 290.989197 27.0 338.988708 40.0 341.111908 999.0 342.111603 741.0 343.116913 88.0 360.154205 28.0 378.087189 337.0 378.240997 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322434 PEPMASS=386.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.7326 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC2-Top5_neg:scan:5527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322434 SCANS=895 50.525501 77.0 56.558102 113.0 57.702599 90.0 59.012402 179.0 71.012199 138.0 71.414703 99.0 83.478798 102.0 89.0233 496.0 95.601997 100.0 101.023102 243.0 101.544296 97.0 107.884903 92.0 113.023102 111.0 113.971001 132.0 119.034203 241.0 161.044907 117.0 167.758408 139.0 172.054901 119.0 179.055496 181.0 194.875702 100.0 210.195999 114.0 219.097397 102.0 224.859894 162.0 267.854004 138.0 268.851196 999.0 312.840912 604.0 341.1091 285.0 352.361298 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322435 PEPMASS=379.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 38.2911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322435 SCANS=896 59.011398 18.0 59.0131 29.0 66.196602 26.0 71.013298 12.0 89.021004 15.0 89.023697 45.0 101.024002 20.0 113.024002 18.0 119.034798 35.0 123.045097 18.0 143.034897 18.0 161.045898 30.0 179.054794 163.0 199.018204 23.0 217.028595 172.0 283.265411 11.0 303.2323 12.0 341.108398 999.0 342.111511 14.0 343.113098 99.0 379.081512 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322436 PEPMASS=376.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 35.5711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322436 SCANS=897 59.012299 30.0 66.0588 11.0 66.0606 34.0 71.012398 13.0 89.023102 52.0 101.023003 17.0 113.023399 18.0 119.033501 41.0 143.034103 14.0 161.044907 20.0 179.055695 161.0 197.020798 26.0 215.032593 165.0 255.233902 20.0 341.108307 999.0 377.087006 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322437 PEPMASS=707.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep1:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322437 SCANS=898 52.408298 39.0 59.0135 140.0 63.2355 225.0 67.965302 35.0 68.056702 36.0 71.014 207.0 85.465302 38.0 86.021202 40.0 87.008499 64.0 89.024399 421.0 96.688904 35.0 101.024498 233.0 112.985497 108.0 113.0243 168.0 119.034798 124.0 122.786903 42.0 123.210701 37.0 123.733597 43.0 139.000397 39.0 143.034302 70.0 153.016495 124.0 161.045303 139.0 162.510193 40.0 165.016495 109.0 179.041794 58.0 179.056107 637.0 221.066895 398.0 243.049301 592.0 273.059296 110.0 287.038696 52.0 303.116394 40.0 311.033813 70.0 323.099213 59.0 341.105011 49.0 347.457306 41.0 379.021393 134.0 393.032715 52.0 503.162292 999.0 525.144714 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322438 PEPMASS=286.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TES (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322438 SCANS=899 79.955803 31.0 80.9636 28.0 124.005898 153.0 136.005905 15.0 150.021698 22.0 180.032501 67.0 228.054092 999.0 286.013611 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322439 PEPMASS=312.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.048 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322439 SCANS=900 79.5215 17.0 80.772797 16.0 82.7295 19.0 84.522499 19.0 84.818199 19.0 85.029602 74.0 85.555397 18.0 87.500801 21.0 92.923798 21.0 94.862 20.0 95.013901 49.0 100.061302 19.0 103.003899 32.0 109.224098 19.0 113.024399 822.0 113.062103 19.0 117.147301 18.0 120.706902 18.0 122.602097 20.0 125.559502 20.0 131.452301 43.0 131.463699 36.0 131.471497 70.0 131.476898 54.0 131.488403 32.0 131.499298 32.0 131.502701 22.0 131.512207 53.0 131.529007 28.0 131.545303 27.0 131.587006 19.0 136.040298 919.0 137.254807 17.0 147.685104 17.0 151.5495 18.0 152.868607 22.0 156.397293 19.0 157.506393 21.0 175.024597 999.0 177.674896 19.0 179.8228 19.0 189.067001 18.0 210.227798 23.0 213.356705 19.0 276.924805 18.0 295.129211 42.0 298.609589 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322440 PEPMASS=350.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 175.0632 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322440 SCANS=901 85.029602 66.0 88.088898 14.0 89.346397 13.0 95.014 37.0 103.422401 15.0 110.6353 17.0 113.024399 783.0 116.046997 14.0 118.398399 17.0 122.931396 15.0 131.035095 54.0 131.077194 13.0 131.3311 17.0 131.423096 19.0 131.453796 17.0 131.477005 22.0 131.484497 27.0 131.489304 21.0 131.493195 39.0 131.496796 24.0 131.5 35.0 131.507401 81.0 131.519608 41.0 131.529007 35.0 131.540604 29.0 143.748199 16.0 144.443802 15.0 148.115295 16.0 153.169098 16.0 160.421204 15.0 169.756104 13.0 174.056107 57.0 175.024704 999.0 185.998993 15.0 193.035202 114.0 202.6642 15.0 217.444199 15.0 221.985596 14.0 229.017395 28.0 238.597305 15.0 241.687302 16.0 245.120102 16.0 248.428299 14.0 263.004913 137.0 263.13269 18.0 287.10321 29.0 322.780396 14.0 325.36499 15.0 331.092804 74.0 332.077087 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322441 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 15.0196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322441 SCANS=902 59.0144 10.0 79.957298 18.0 80.964203 80.0 84.019997 12.0 85.068199 19.0 133.0289 207.0 134.037003 999.0 149.059601 16.0 178.027298 265.0 193.050903 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322442 PEPMASS=619.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 278.1311 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322442 SCANS=903 57.034 555.0 59.013302 711.0 61.987499 36.0 71.013199 428.0 72.992401 30.0 73.028702 264.0 78.958504 14.0 79.055099 12.0 83.013702 88.0 83.0494 558.0 85.028999 64.0 87.008301 15.0 87.045197 12.0 89.0243 450.0 93.033997 11.0 95.013397 29.0 95.0494 17.0 97.065697 39.0 99.0382 11.0 99.044899 372.0 101.024399 569.0 113.024597 264.0 113.061096 46.0 119.034897 167.0 123.036797 12.0 123.044701 195.0 125.0243 169.0 131.035095 58.0 141.055298 38.0 143.035095 100.0 149.0448 39.0 151.040894 10.0 153.020004 55.0 153.055695 33.0 161.024994 32.0 161.046204 699.0 168.043503 33.0 171.1035 12.0 179.055206 264.0 189.091995 730.0 195.0681 11.0 203.055405 31.0 221.066803 16.0 233.066605 34.0 263.075989 245.0 295.132812 999.0 323.099487 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322443 PEPMASS=611.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 305.4355 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DXC-4:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322443 SCANS=904 92.928001 29.0 94.925201 15.0 128.035507 91.0 143.046204 100.0 146.046097 16.0 160.007401 66.0 177.033997 28.0 179.046204 42.0 197.056503 18.0 203.049896 10.0 210.088501 34.0 254.078506 130.0 255.232605 13.0 272.088715 408.0 281.248108 17.0 286.050903 11.0 288.066315 88.0 304.061401 117.0 306.076508 999.0 328.05899 43.0 338.048309 51.0 350.040314 12.0 611.146423 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322444 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060041:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322444 SCANS=905 85.029701 58.0 88.364403 11.0 95.013802 43.0 98.7603 10.0 103.003899 22.0 113.024498 631.0 118.2323 11.0 119.3601 10.0 130.349594 12.0 131.035202 23.0 131.406693 10.0 131.411301 13.0 131.451004 24.0 131.465103 17.0 131.479095 41.0 131.486298 14.0 131.491302 37.0 131.497696 22.0 131.505402 38.0 131.511703 15.0 131.517303 10.0 131.524094 30.0 131.532593 16.0 131.539307 14.0 131.543701 19.0 131.632004 13.0 131.647995 11.0 144.302307 11.0 148.294998 10.0 169.123306 135.0 175.024704 559.0 181.7043 11.0 193.035294 999.0 202.307999 11.0 219.102203 13.0 219.760803 11.0 260.137299 11.0 265.108307 37.0 276.090912 19.0 297.269287 10.0 313.161713 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322445 PEPMASS=408.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 67.7648 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301338_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_Blank_Neg:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322445 SCANS=906 58.005199 13.0 59.009399 14.0 59.012798 488.0 71.012802 440.0 85.028603 25.0 87.007698 35.0 89.023399 999.0 95.013199 15.0 101.023399 362.0 102.9879 21.0 113.023399 257.0 119.033997 367.0 127.0 34.0 131.034393 58.0 139.000397 16.0 141.003403 10.0 143.034195 109.0 149.0448 36.0 161.044693 110.0 179.055496 415.0 195.015503 25.0 219.3246 19.0 219.350494 22.0 243.035797 66.0 244.903503 43.0 272.898895 73.0 341.066711 10.0 341.1091 616.0 341.157501 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322446 PEPMASS=1117.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 760.3974 Da; putative annotation: N/A; putative formula: C48H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:4329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322446 SCANS=907 179.108704 33.0 245.155899 39.0 271.135315 17.0 289.145905 32.0 311.204712 34.0 313.219086 87.0 339.197815 170.0 357.208496 999.0 737.407227 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322447 PEPMASS=474.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 299.198 Da; putative annotation: N/A; putative formula: C14H21N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:1951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322447 SCANS=908 85.066902 42.0 113.060898 93.0 115.0401 194.0 129.057495 11.0 130.064606 10.0 131.072296 27.0 157.050995 45.0 174.499802 18.0 175.061401 999.0 242.187302 19.0 268.19339 16.0 299.207489 36.0 351.046295 26.0 382.252014 12.0 400.218811 12.0 412.230591 12.0 430.227814 109.0 472.730499 13.0 474.133911 13.0 474.229187 13.0 474.266113 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322448 PEPMASS=633.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylphenylalanylvaline (delta mass: 328.1404 Da; putative annotation: N/A; putative formula: C11H25N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322448 SCANS=909 58.028801 113.0 76.2864 16.0 80.037804 13.0 108.923203 13.0 116.070702 662.0 129.976593 12.0 131.0495 28.0 188.071198 202.0 202.123306 439.0 222.209595 29.0 222.231995 18.0 246.113495 27.0 263.140411 48.0 305.109802 30.0 305.150787 999.0 305.191406 23.0 327.13269 18.0 432.099091 14.0 542.572876 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322449 PEPMASS=195.811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanine CollisionEnergy:102040 (delta mass: 45.769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_117:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322449 SCANS=910 66.009003 31.0 77.170898 31.0 79.105301 24.0 79.135696 25.0 107.034599 84.0 108.0186 80.0 126.0289 134.0 132.993195 50.0 133.014008 999.0 150.040405 404.0 160.840302 286.0 178.250793 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322450 PEPMASS=653.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 462.0796 Da; putative annotation: N/A; putative formula: C21H18O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:3819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322450 SCANS=911 57.033901 28.0 59.013302 10.0 71.013397 16.0 84.0214 18.0 85.029198 485.0 89.024101 14.0 101.024498 36.0 129.019196 13.0 147.029999 30.0 161.024704 11.0 191.019806 999.0 285.040405 486.0 461.072601 835.0 503.140808 26.0 653.09668 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322451 PEPMASS=399.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 211.0494 Da; putative annotation: N/A; putative formula: C10H5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322451 SCANS=912 112.553398 28.0 134.952606 29.0 142.050201 153.0 144.065506 42.0 188.055801 999.0 210.037292 34.0 334.702393 33.0 399.101105 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322452 PEPMASS=959.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',6-Disinapoylsucrose (delta mass: 206.0582 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322452 SCANS=913 164.046295 23.0 164.048294 28.0 190.019302 21.0 190.021698 71.0 190.0242 128.0 190.026703 176.0 190.029205 145.0 190.031693 87.0 190.034195 33.0 191.032303 32.0 191.034805 40.0 191.037292 31.0 205.039597 52.0 205.042404 189.0 205.045197 497.0 205.048004 829.0 205.050797 999.0 205.053604 730.0 205.056305 408.0 205.059097 127.0 205.061905 35.0 206.048004 23.0 206.050903 39.0 206.053696 51.0 206.056503 41.0 206.059296 24.0 223.053299 74.0 223.056396 153.0 223.059601 236.0 223.062805 234.0 223.065903 150.0 223.069107 72.0 247.054596 23.0 247.058304 38.0 247.061996 44.0 247.065704 31.0 265.063904 34.0 265.067993 58.0 265.072113 74.0 265.076202 57.0 265.080292 33.0 295.076294 23.0 295.081085 30.0 295.085907 24.0 367.096008 22.0 367.102692 30.0 367.109314 26.0 529.144226 27.0 529.155823 34.0 529.167297 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322453 PEPMASS=212.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Anthranilic acid; LC-tDDA; CE40 (delta mass: 76.0316 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_508:scan:7664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322453 SCANS=914 50.003101 31.0 60.639099 12.0 60.897301 12.0 63.0238 12.0 65.003098 40.0 65.0392 735.0 66.034599 30.0 67.018898 20.0 75.023697 62.0 90.035103 50.0 92.050499 999.0 93.0345 269.0 163.709595 12.0 211.112701 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322454 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU094154 Theobromine|3,7-dimethylpurine-2,6-dione (delta mass: 202.0468 Da; putative annotation: N/A; putative formula: C12H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE75:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322454 SCANS=915 65.9981 30.0 79.017303 71.0 94.041 137.0 121.028099 12.0 122.035896 571.0 135.007401 116.0 135.031204 77.0 136.039001 28.0 140.046402 32.0 164.033905 999.0 179.057404 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322455 PEPMASS=369.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322455 SCANS=916 59.1147 45.0 64.861397 48.0 66.517097 53.0 75.725304 50.0 85.158501 46.0 107.013901 120.0 121.029602 200.0 151.003693 999.0 169.014694 69.0 177.632706 47.0 178.998795 511.0 195.751205 55.0 273.039886 77.0 299.83139 46.0 301.035095 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322456 PEPMASS=375.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU037752 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:7856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322456 SCANS=917 57.034 141.0 83.013397 13.0 89.106499 11.0 107.278603 10.0 109.531799 10.0 116.928802 11.0 117.0345 33.0 129.016098 18.0 161.024597 999.0 182.353607 11.0 191.062302 11.0 223.076508 31.0 250.063797 624.0 275.199402 10.0 307.0979 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322457 PEPMASS=379.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 247.0848 Da; putative annotation: N/A; putative formula: C6H13N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322457 SCANS=918 71.013496 34.0 96.960098 13.0 104.050499 17.0 121.029602 17.0 131.037796 39.0 132.045593 999.0 133.962006 10.0 146.961502 66.0 151.252899 11.0 174.056305 21.0 192.177505 11.0 249.8797 11.0 334.769287 12.0 353.190613 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322458 PEPMASS=775.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 600.3501 Da; putative annotation: N/A; putative formula: C21H44N16O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322458 SCANS=919 85.066399 127.0 98.025497 13.0 113.062202 125.0 115.0411 283.0 131.071594 29.0 157.0495 42.0 175.059402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322459 PEPMASS=591.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 307.0848 Da; putative annotation: N/A; putative formula: C11H21N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322459 SCANS=920 63.9618 83.0 64.233002 10.0 64.969803 125.0 112.985497 14.0 129.539795 10.0 141.001404 624.0 164.074799 84.0 198.059296 581.0 207.210098 61.0 240.106293 382.0 240.1203 19.0 258.115997 44.0 276.127289 22.0 284.0961 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322460 PEPMASS=501.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dinoseb (delta mass: 262.0563 Da; putative annotation: N/A; putative formula: C8H6N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE45:scan:4677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322460 SCANS=921 179.071198 12.0 192.066498 15.0 193.025299 54.0 194.0457 158.0 209.069107 17.0 210.027893 11.0 221.056595 17.0 222.064407 35.0 239.067093 999.0 242.017807 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322461 PEPMASS=395.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 54.0078 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:4097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322461 SCANS=922 50.074902 152.0 50.3251 117.0 56.182701 131.0 59.0121 999.0 71.012299 680.0 75.081398 144.0 83.5467 181.0 84.783501 154.0 87.125 160.0 88.357597 156.0 89.022797 322.0 101.022903 384.0 113.022797 241.0 119.033302 216.0 122.317497 162.0 138.993393 161.0 157.680298 208.0 260.095001 238.0 305.450195 185.0 313.113892 717.0 359.191406 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322462 PEPMASS=651.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.355 Da; putative annotation: N/A; putative formula: C30H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322462 SCANS=923 50.771801 121.0 54.058701 110.0 59.012199 655.0 59.816502 137.0 63.432201 121.0 64.243103 125.0 71.012199 633.0 76.486702 128.0 89.022797 999.0 91.906197 134.0 101.022903 363.0 112.985001 190.0 113.023003 198.0 119.033501 307.0 125.095497 313.0 174.954697 237.0 178.879898 205.0 179.054993 502.0 186.589706 137.0 206.182205 140.0 211.672607 150.0 212.666107 149.0 425.342499 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322463 PEPMASS=1241.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 632.1324 Da; putative annotation: N/A; putative formula: C29H24N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322463 SCANS=924 151.002396 78.0 178.997406 47.0 243.029007 12.0 255.029602 81.0 256.034302 10.0 271.024506 148.0 272.026886 27.0 299.018707 13.0 300.027496 848.0 301.034485 500.0 302.038696 37.0 323.017303 48.0 341.026611 14.0 609.146118 999.0 610.149414 247.0 611.153015 15.0 1241.28186 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322464 PEPMASS=951.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 67.6997 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-1_Neg_high:scan:4829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322464 SCANS=925 152.992996 23.0 152.994003 35.0 152.994995 36.0 152.996002 23.0 222.998993 31.0 223.000793 35.0 223.002594 24.0 241.006393 69.0 241.008408 121.0 241.010406 160.0 241.012405 127.0 241.014404 75.0 241.016403 26.0 281.23941 23.0 281.241913 72.0 281.244507 128.0 281.247009 172.0 281.249512 140.0 281.252106 83.0 281.254608 31.0 297.035004 27.0 297.037689 28.0 303.22229 23.0 303.225098 77.0 303.227997 142.0 303.230804 201.0 303.233612 173.0 303.236511 105.0 303.239288 43.0 417.230804 45.0 417.235413 75.0 417.23999 89.0 417.244507 65.0 417.249115 36.0 579.27478 44.0 579.282288 80.0 579.289795 112.0 579.297302 95.0 579.30481 57.0 597.294373 24.0 597.302307 30.0 883.471619 36.0 883.485718 131.0 883.499695 418.0 883.513794 740.0 883.527893 999.0 883.541992 816.0 883.556091 487.0 883.57019 182.0 883.58429 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322465 PEPMASS=487.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 356.1317 Da; putative annotation: N/A; putative formula: C13H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:5180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322465 SCANS=926 70.028198 23.0 71.023499 21.0 72.007301 12.0 95.023499 90.0 111.018898 16.0 113.034103 455.0 114.018097 199.0 131.0448 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322466 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-3-E119_IR02_23:scan:4572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322466 SCANS=927 59.012199 221.0 66.924103 32.0 67.091003 35.0 71.012199 191.0 74.101601 38.0 84.0075 999.0 89.022903 145.0 101.022903 189.0 113.022797 76.0 119.033203 50.0 131.710205 44.0 149.124298 38.0 180.923004 39.0 215.743896 36.0 341.107788 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322467 PEPMASS=743.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 372.1048 Da; putative annotation: N/A; putative formula: C10H21N4O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322467 SCANS=928 57.033199 17.0 59.012501 131.0 69.033096 15.0 71.012398 105.0 72.991699 29.0 73.027901 13.0 75.007301 160.0 85.028099 171.0 87.007301 53.0 89.023003 56.0 93.033096 13.0 95.012497 45.0 99.007301 89.0 103.002098 29.0 111.007301 14.0 113.023003 311.0 115.002296 23.0 117.017998 48.0 121.028099 999.0 122.031403 23.0 129.018097 28.0 157.013 15.0 175.023605 33.0 189.039307 17.0 191.055099 11.0 231.050201 72.0 249.061096 699.0 250.064407 21.0 371.097992 273.0 372.102295 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322468 PEPMASS=379.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Leu (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322468 SCANS=929 50.990002 11.0 53.426998 11.0 57.028801 13.0 59.012299 23.0 61.9869 27.0 63.133099 13.0 71.012299 20.0 73.028 33.0 73.0392 48.0 75.177101 13.0 87.923897 16.0 89.993202 13.0 91.797798 20.0 104.379402 15.0 126.857399 12.0 128.106903 23.0 130.086105 622.0 141.102493 23.0 143.117996 138.0 147.294907 12.0 155.117905 32.0 156.065704 28.0 164.070496 26.0 169.133499 20.0 185.091995 22.0 187.107895 999.0 187.125504 22.0 199.107605 31.0 202.108307 20.0 213.123703 16.0 217.118698 504.0 217.139893 22.0 219.6754 13.0 229.119293 35.0 236.194397 13.0 259.129486 203.0 271.130005 38.0 289.139893 183.0 373.299591 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322469 PEPMASS=228.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU047653 Undecanedioic acid (delta mass: 13.8455 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322469 SCANS=930 53.000401 12.0 57.034401 24.0 59.013699 18.0 84.990799 251.0 97.065903 14.0 125.097397 35.0 151.113098 34.0 153.029007 25.0 153.128799 999.0 153.224701 12.0 167.144302 12.0 185.154694 11.0 196.972702 16.0 197.118698 750.0 197.259995 12.0 197.268799 12.0 215.129105 240.0 217.047195 29.0 229.144806 25.0 229.181396 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322470 PEPMASS=289.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 156.0033 Da; putative annotation: N/A; putative formula: C2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322470 SCANS=931 71.013298 187.0 72.992599 49.0 87.0084 11.0 89.024101 37.0 115.003601 575.0 133.014297 999.0 289.017914 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322471 PEPMASS=695.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 520.2271 Da; putative annotation: N/A; putative formula: C28H28N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322471 SCANS=932 85.064499 128.0 87.007301 11.0 111.0075 50.0 113.059502 118.0 115.038803 304.0 131.070404 21.0 157.0495 44.0 175.060196 999.0 219.050903 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322472 PEPMASS=631.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 436.0821 Da; putative annotation: N/A; putative formula: C25H8N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322472 SCANS=933 75.008202 23.0 87.008202 15.0 99.008102 34.0 129.0186 135.0 159.029099 13.0 177.039597 23.0 195.050095 999.0 217.032196 15.0 377.068207 35.0 395.078613 14.0 413.089508 684.0 631.128418 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322473 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 85.0158 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:5520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322473 SCANS=934 54.706001 48.0 59.0131 246.0 60.000702 51.0 67.637199 47.0 69.144402 46.0 70.619102 47.0 71.013397 474.0 72.992699 80.0 75.680298 46.0 80.1642 46.0 80.720001 53.0 82.504204 50.0 83.013 68.0 84.008698 999.0 85.029099 112.0 87.008598 150.0 89.0242 457.0 95.307297 58.0 101.0243 323.0 104.5457 55.0 105.098602 51.0 113.024399 156.0 116.322899 53.0 119.034897 82.0 123.7686 69.0 133.5168 62.0 134.039703 55.0 161.045502 131.0 168.904099 57.0 170.850204 60.0 179.056107 684.0 221.066803 318.0 491.098785 74.0 503.162689 835.0 531.956116 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322474 PEPMASS=507.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.1282 Da; putative annotation: N/A; putative formula: C15H16N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097149_n:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322474 SCANS=935 52.8517 71.0 54.8871 97.0 59.012299 549.0 65.7808 83.0 71.0121 389.0 71.015503 87.0 82.723099 93.0 89.022903 567.0 99.044296 98.0 100.358597 88.0 101.023102 167.0 110.864601 89.0 113.023399 120.0 113.971199 86.0 159.195908 108.0 161.043503 150.0 164.798599 86.0 211.075699 125.0 214.063004 129.0 235.518906 93.0 285.113495 106.0 312.0672 130.0 312.10199 306.0 315.087708 250.0 327.087494 359.0 327.124603 999.0 411.9104 101.0 507.18689 753.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322475 PEPMASS=373.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 178.0478 Da; putative annotation: D-Gluconic acid; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_F9_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322475 SCANS=936 59.012402 12.0 71.012398 13.0 75.007301 125.0 85.028198 14.0 87.007301 39.0 99.007401 56.0 129.013306 12.0 129.018097 220.0 146.9599 13.0 159.028793 26.0 174.954895 36.0 177.039597 29.0 195.050293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322476 PEPMASS=431.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 244.1309 Da; putative annotation: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322476 SCANS=937 57.034 22.0 97.065804 82.0 123.0821 32.0 125.097198 999.0 143.108093 13.0 169.087799 15.0 187.0979 964.0 261.136108 196.0 431.226715 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322477 PEPMASS=563.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 222.1238 Da; putative annotation: 3-(Hepta-1,3-dienyl)hexanedioic acid; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322477 SCANS=938 51.260899 44.0 54.446899 46.0 55.864498 43.0 56.097198 46.0 58.532398 45.0 59.013199 311.0 59.376099 43.0 60.002602 38.0 71.013298 214.0 71.055603 49.0 73.028999 97.0 75.317596 45.0 82.811996 51.0 87.008598 88.0 87.0448 124.0 87.857597 50.0 88.528397 52.0 89.024101 308.0 91.913399 159.0 93.613899 48.0 101.0242 222.0 104.469704 48.0 112.985703 99.0 113.024498 93.0 115.128601 59.0 119.034897 151.0 146.527405 51.0 150.116699 54.0 151.755402 56.0 161.045807 61.0 169.014206 104.0 172.982697 51.0 177.128296 107.0 191.056 54.0 195.138901 999.0 196.142593 137.0 239.128403 354.0 240.133301 59.0 313.144592 68.0 331.156586 133.0 337.104401 63.0 407.216003 60.0 420.037109 62.0 467.662292 67.0 550.858276 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322478 PEPMASS=807.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 466.2936 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322478 SCANS=939 59.012798 999.0 65.152298 107.0 66.880501 96.0 71.012802 804.0 73.028397 140.0 81.363899 100.0 83.665901 100.0 85.028397 205.0 89.023399 879.0 101.023399 951.0 107.450699 93.0 113.023399 457.0 119.033997 520.0 128.162796 99.0 143.034698 135.0 143.080704 107.0 161.044601 261.0 169.531601 106.0 175.122192 95.0 179.055206 152.0 195.278702 90.0 199.874802 96.0 203.029297 92.0 219.962402 87.0 219.973602 120.0 221.066101 295.0 221.745804 97.0 232.731903 117.0 235.287903 105.0 242.643204 111.0 243.448898 94.0 328.542206 115.0 369.459503 91.0 390.087585 117.0 483.294006 214.0 584.226624 110.0 645.347229 339.0 759.037292 105.0 807.403809 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322479 PEPMASS=807.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleoside 11-methyl ester (delta mass: 404.1318 Da; putative annotation: Lamiide; putative formula: C17H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322479 SCANS=940 89.0243 69.0 101.024399 58.0 113.024399 42.0 119.035004 67.0 121.029503 18.0 131.035004 10.0 143.035004 21.0 161.045593 31.0 179.056198 171.0 202.078796 20.0 223.061203 178.0 245.048996 12.0 359.135101 12.0 371.098297 11.0 403.12439 999.0 807.256287 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322480 PEPMASS=270.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 89.0474 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57RM_BESC-833-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run801:scan:4773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322480 SCANS=941 59.013302 19.0 71.013397 38.0 85.029198 12.0 87.008499 23.0 88.040199 166.0 89.024002 54.0 101.024498 64.0 118.051003 29.0 119.034698 21.0 163.061096 22.0 181.071793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322481 PEPMASS=1267.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 634.0692 Da; putative annotation: N/A; putative formula: C34H22N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_BE2_01_3268:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322481 SCANS=942 123.009804 11.0 169.011505 20.0 191.034103 10.0 231.0271 16.0 245.006897 16.0 249.037796 26.0 257.010986 25.0 273.006287 60.0 274.012207 28.0 275.020813 133.0 299.99469 11.0 300.99881 724.0 302.002014 36.0 329.023987 13.0 343.023499 11.0 419.066406 21.0 463.053497 98.0 464.055115 22.0 633.072021 999.0 634.080872 175.0 635.086182 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322482 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.225 Da; putative annotation: N/A; putative formula: C21H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:11439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322482 SCANS=943 50.851299 54.0 54.367401 55.0 55.487099 52.0 58.319599 60.0 59.0131 578.0 59.704498 61.0 60.732101 64.0 61.187099 65.0 61.987701 99.0 71.013199 578.0 85.029198 82.0 87.666 68.0 89.024101 999.0 89.026398 79.0 97.065598 89.0 101.024399 315.0 103.4384 70.0 112.985397 75.0 113.024597 213.0 119.035103 350.0 121.065903 134.0 129.039597 72.0 137.749603 75.0 143.035004 100.0 145.0298 71.0 179.056 338.0 185.118301 141.0 209.118896 74.0 235.134598 98.0 249.187195 96.0 253.092407 92.0 275.595612 80.0 307.191711 148.0 309.20639 90.0 335.221985 97.0 424.712311 76.0 449.074005 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322483 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 98.0602 Da; putative annotation: N/A; putative formula: C3H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322483 SCANS=944 78.958504 64.0 96.665901 41.0 96.961197 919.0 138.983902 61.0 145.057907 28.0 145.072906 25.0 168.993698 68.0 199.001099 176.0 241.014999 24.0 259.022003 999.0 357.076385 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322484 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B10:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322484 SCANS=945 59.013199 563.0 64.606102 154.0 65.309303 155.0 71.013199 430.0 89.024101 999.0 101.0243 430.0 107.652397 197.0 113.024101 335.0 119.035004 477.0 141.091599 258.0 179.056305 354.0 185.082901 277.0 215.936203 198.0 222.243805 193.0 239.470306 224.0 341.112213 560.0 382.160004 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322485 PEPMASS=386.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 45.8649 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322485 SCANS=946 59.012299 490.0 71.012299 302.0 85.027702 21.0 87.007301 18.0 89.022797 541.0 95.012299 16.0 101.022797 211.0 113.022903 189.0 119.033401 212.0 131.033203 37.0 143.033493 64.0 149.0439 19.0 161.044098 71.0 179.054596 268.0 341.107605 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322486 PEPMASS=343.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 162.0516 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_08:scan:4328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322486 SCANS=947 59.012299 48.0 71.012299 45.0 73.027802 13.0 89.023003 49.0 101.022903 60.0 113.022903 13.0 181.070297 999.0 343.123108 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322487 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 97.0169 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322487 SCANS=948 59.0126 999.0 61.724602 80.0 69.033203 143.0 70.700203 183.0 71.012604 533.0 72.007797 112.0 73.028297 106.0 78.322701 94.0 78.957901 90.0 84.077003 75.0 85.028099 130.0 87.007599 100.0 87.0439 201.0 89.023201 317.0 98.023804 143.0 98.2687 91.0 101.023102 215.0 113.023003 215.0 114.018303 200.0 115.038696 206.0 119.033798 185.0 140.033997 338.0 142.0504 94.0 152.033997 137.0 155.033203 76.0 158.045395 99.0 161.337204 81.0 168.065308 192.0 168.837204 83.0 179.054993 154.0 180.066193 101.0 181.069199 162.0 186.076996 476.0 196.061203 242.0 204.050201 99.0 214.071594 154.0 235.081207 135.0 254.9422 77.0 438.127289 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322488 PEPMASS=1360.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 921.0425 Da; putative annotation: N/A; putative formula: C41H47NO-1S12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322488 SCANS=949 113.028999 81.0 115.924797 19.0 125.023003 406.0 126.032097 47.0 129.025299 44.0 141.017395 72.0 147.046005 49.0 171.007904 50.0 175.044098 34.0 177.094406 101.0 189.128998 63.0 191.033203 32.0 195.100906 39.0 200.053101 47.0 201.051407 39.0 202.056396 35.0 204.045105 30.0 209.053299 29.0 217.045502 31.0 221.048203 27.0 221.112503 51.0 231.144806 71.0 232.139694 29.0 235.026398 41.0 245.112396 24.0 247.067993 30.0 247.856705 30.0 248.108597 29.0 249.165802 26.0 259.128387 66.0 275.786987 20.0 277.145813 55.0 295.174805 45.0 321.007996 43.0 321.139191 54.0 351.108307 45.0 359.081787 25.0 365.126099 52.0 383.133087 999.0 384.136108 186.0 403.09201 25.0 411.126495 100.0 439.126404 258.0 440.13269 33.0 516.19751 29.0 559.05658 27.0 606.078613 28.0 607.156189 22.0 809.973694 21.0 1134.134521 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322489 PEPMASS=205.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322489 SCANS=950 95.049698 19.0 105.034103 13.0 108.021103 15.0 122.037003 131.0 123.044899 472.0 151.039795 999.0 151.046204 19.0 169.042603 11.0 169.0504 176.0 173.461807 27.0 205.159393 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322490 PEPMASS=248.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322490 SCANS=951 56.0923 15.0 79.9571 38.0 80.965202 20.0 96.9599 52.0 116.153999 14.0 123.0448 37.0 129.164093 15.0 150.056 99.0 168.066498 733.0 168.080704 37.0 188.986099 53.0 248.023499 999.0 248.066498 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322491 PEPMASS=187.861 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 43.8154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:SF_12C_WT3_NEG:scan:3203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322491 SCANS=952 61.987999 34.0 99.925903 35.0 115.920898 20.0 116.928902 13.0 141.868103 150.0 144.045502 999.0 159.878693 71.0 187.861206 14.0 188.035095 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322492 PEPMASS=274.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-phenylalanine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RZM_BESC-847-Clat-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run418:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322492 SCANS=953 58.029701 25.0 70.0298 16.0 91.055298 34.0 147.045197 84.0 164.071701 294.0 173.501801 18.0 202.078796 138.0 202.095901 30.0 202.100601 19.0 206.082306 999.0 206.093399 16.0 206.099106 14.0 274.069702 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322493 PEPMASS=199.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 67.9862 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322493 SCANS=954 70.029999 35.0 71.025299 20.0 72.0093 19.0 95.025902 74.0 111.021301 36.0 113.037003 489.0 114.020699 288.0 131.0466 999.0 132.0504 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322494 PEPMASS=218.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_2243_10Add_TP5_1_R1:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322494 SCANS=955 59.012798 43.0 61.9874 55.0 71.012802 158.0 84.566299 17.0 85.028503 20.0 87.0075 104.0 115.002701 711.0 115.011902 29.0 116.005997 33.0 130.878296 27.0 132.9897 31.0 154.946396 33.0 170.986099 54.0 172.956406 37.0 175.023895 999.0 176.027802 43.0 178.992493 33.0 179.376495 22.0 198.981903 52.0 198.999802 30.0 216.990204 43.0 218.027802 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322495 PEPMASS=546.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:16:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322495 SCANS=956 78.959503 87.0 140.0121 47.0 152.995193 14.0 196.036499 92.0 214.0466 27.0 281.249115 999.0 478.294495 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322496 PEPMASS=294.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 115.0264 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322496 SCANS=957 57.5009 37.0 59.012402 732.0 66.247902 40.0 67.319504 48.0 71.012398 555.0 75.011398 49.0 77.200302 43.0 85.028 62.0 87.007202 77.0 88.039001 128.0 89.023003 999.0 101.023102 290.0 102.112396 52.0 113.023201 221.0 114.0186 218.0 119.033897 274.0 132.0289 604.0 156.739502 51.0 191.616501 48.0 267.190399 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322497 PEPMASS=209.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 74.0294 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322497 SCANS=958 65.023499 94.0 91.019402 323.0 91.041199 53.0 92.022202 54.0 102.040802 63.0 107.029404 48.0 109.044098 68.0 117.950699 58.0 135.010605 999.0 136.014297 175.0 137.020401 71.0 153.024597 120.0 153.085297 48.0 154.953995 46.0 156.3638 78.0 162.958206 47.0 163.005493 84.0 180.979294 53.0 196.077393 51.0 209.048706 101.0 209.100693 58.0 209.212296 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322498 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 16-HDoHE (delta mass: 36.0208 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:4433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322498 SCANS=959 57.034599 15.0 59.013802 74.0 121.102097 12.0 123.081497 12.0 125.097298 19.0 135.117905 35.0 161.133499 16.0 163.076401 10.0 169.159805 31.0 173.468002 24.0 173.477402 33.0 189.164902 116.0 202.078796 86.0 233.141006 14.0 233.154602 611.0 233.168594 16.0 261.149597 19.0 281.227203 38.0 299.237396 39.0 319.22821 10.0 325.21701 71.0 343.227814 999.0 379.248596 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322499 PEPMASS=358.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322499 SCANS=960 106.042297 13.0 121.0662 20.0 147.081604 45.0 149.060898 134.0 163.076508 25.0 315.1604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322500 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:10445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322500 SCANS=961 59.013 41.0 109.029297 14.0 109.065498 13.0 119.050003 27.0 121.029198 19.0 135.045303 16.0 137.060699 248.0 138.064102 26.0 143.107697 31.0 181.050598 999.0 182.054001 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322501 PEPMASS=405.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 210.0736 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322501 SCANS=962 59.013 22.0 71.0131 15.0 75.008102 110.0 78.958397 33.0 85.0289 21.0 87.008202 26.0 89.024002 16.0 96.9692 177.0 99.0084 47.0 101.024101 25.0 110.985001 73.0 113.0355 13.0 129.019196 141.0 131.046005 122.0 132.029999 38.0 159.029694 54.0 165.040207 138.0 166.0439 10.0 176.935699 63.0 177.040298 29.0 194.946304 49.0 195.050797 999.0 196.054199 75.0 203.067001 34.0 293.098694 13.0 294.083008 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322502 PEPMASS=220.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_04:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322502 SCANS=963 68.742599 14.0 99.924797 86.0 100.925003 11.0 116.049103 11.0 116.927597 63.0 128.049698 32.0 130.065308 999.0 131.068695 22.0 132.080994 10.0 133.0112 13.0 144.045197 21.0 145.052795 48.0 161.8564 43.0 174.055496 383.0 175.058594 16.0 175.860596 45.0 190.848404 151.0 191.846497 42.0 208.858505 49.0 219.845398 111.0 219.991104 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322503 PEPMASS=336.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cystine (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0175_1:scan:5269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322503 SCANS=964 74.005699 200.0 86.023598 36.0 96.959 42.0 96.9683 25.0 112.984398 21.0 117.995598 39.0 120.0112 999.0 151.983398 156.0 239.016098 593.0 240.020096 19.0 300.865387 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322504 PEPMASS=429.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 200.0078 Da; putative annotation: N/A; putative formula: C7H8N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322504 SCANS=965 78.959503 106.0 96.969803 595.0 138.980499 101.0 168.994293 25.0 180.991501 19.0 199.001495 721.0 211.002396 331.0 229.012802 999.0 259.014801 54.0 259.034088 25.0 331.043396 25.0 429.024414 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322505 PEPMASS=459.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 230.0187 Da; putative annotation: N/A; putative formula: C8H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322505 SCANS=966 78.960197 63.0 96.969498 492.0 138.979202 134.0 168.986801 11.0 192.9823 24.0 192.999603 12.0 229.013794 999.0 289.038086 50.0 459.025513 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322506 PEPMASS=518.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 259.9356 Da; putative annotation: N/A; putative formula: C10N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322506 SCANS=967 78.958099 15.0 96.9692 144.0 138.979599 19.0 168.990005 39.0 199.001099 41.0 241.011002 11.0 259.022186 999.0 519.053589 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322507 PEPMASS=413.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 218.0403 Da; putative annotation: N/A; putative formula: C12H10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_H:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322507 SCANS=968 59.012299 14.0 75.007301 113.0 87.007301 29.0 99.007401 45.0 129.018204 183.0 159.029099 20.0 177.039703 34.0 195.050507 999.0 196.053894 26.0 217.033401 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322508 PEPMASS=495.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thymidine 5'-monophosphate (delta mass: 173.9657 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:3706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322508 SCANS=969 59.012402 66.0 71.028397 26.0 71.0326 36.0 78.957603 999.0 96.727699 12.0 96.968102 181.0 119.015701 38.0 125.034401 483.0 126.038002 41.0 176.995102 223.0 177.998306 11.0 182.020401 14.0 195.005798 917.0 196.009293 106.0 321.0495 646.0 322.052795 177.0 323.051514 11.0 417.273193 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322509 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 152.0312 Da; putative annotation: N/A; putative formula: C8H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322509 SCANS=970 80.964699 57.0 119.049103 52.0 135.041794 37.0 149.057404 136.0 157.063202 60.0 160.049698 40.0 161.059494 40.0 163.076096 41.0 166.016907 82.0 173.065506 63.0 189.057602 55.0 201.056396 90.0 207.067398 137.0 218.059402 117.0 242.118301 99.0 253.090195 51.0 267.098785 156.0 279.102112 40.0 293.078888 41.0 295.096313 827.0 297.073212 55.0 307.095612 278.0 325.105011 515.0 339.049011 146.0 339.086487 999.0 361.210693 60.0 369.095093 458.0 377.196808 339.0 379.068115 263.0 379.147308 62.0 421.261505 98.0 423.162811 65.0 423.265686 310.0 459.060699 85.0 459.079193 102.0 459.101715 68.0 459.124512 493.0 459.147491 102.0 459.171814 340.0 459.203094 68.0 459.222595 51.0 459.244385 272.0 459.269714 306.0 459.308685 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322510 PEPMASS=393.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 67.9796 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096866_n:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322510 SCANS=971 78.957298 17.0 183.010406 19.0 197.027405 11.0 325.184296 999.0 332.995209 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322511 PEPMASS=679.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 338.1214 Da; putative annotation: N/A; putative formula: C13H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322511 SCANS=972 55.210499 93.0 57.358002 104.0 59.012798 584.0 71.012703 404.0 73.028503 149.0 82.7267 102.0 85.028397 250.0 87.007698 160.0 89.023201 396.0 95.012703 127.0 96.959 137.0 101.023598 543.0 108.210503 105.0 113.023201 999.0 117.859398 90.0 119.033897 295.0 150.466705 126.0 161.044296 296.0 179.055496 121.0 193.071106 332.0 220.368301 375.0 225.827393 95.0 336.827209 99.0 355.126495 474.0 373.707214 117.0 517.174011 197.0 679.230408 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322512 PEPMASS=659.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 330.2383 Da; putative annotation: N/A; putative formula: C22H34S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_RC7_01_3165:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322512 SCANS=973 127.113197 17.0 139.113098 37.0 171.103195 73.0 211.134293 96.0 229.144897 60.0 311.221588 18.0 329.2341 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322513 PEPMASS=354.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322513 SCANS=974 51.919102 34.0 54.621399 28.0 57.033901 77.0 59.013 147.0 71.013199 61.0 74.458 29.0 75.0084 43.0 79.748199 32.0 79.956802 219.0 85.023804 36.0 85.029099 999.0 85.033997 70.0 87.008301 51.0 89.024101 47.0 95.013603 153.0 96.959702 71.0 97.466103 35.0 99.008598 183.0 99.606201 30.0 113.024399 872.0 117.0196 43.0 124.007301 132.0 129.018997 47.0 134.061203 472.0 147.992401 45.0 165.433197 37.0 172.991196 284.0 175.025604 151.0 178.050995 853.0 179.034302 51.0 191.020401 42.0 203.002502 56.0 209.029999 83.0 219.058197 54.0 231.395493 37.0 243.172104 45.0 290.106812 413.0 292.120789 61.0 307.04541 75.0 312.069489 35.0 354.121307 64.0 354.159302 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322514 PEPMASS=461.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 120.0429 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322514 SCANS=975 50.252899 40.0 52.400799 38.0 57.3297 42.0 59.012699 212.0 64.757896 40.0 65.256897 38.0 67.679298 54.0 67.681297 42.0 71.012604 212.0 81.302803 42.0 87.0075 49.0 89.023201 436.0 101.023201 330.0 113.0233 196.0 119.033897 279.0 142.050201 113.0 142.059799 47.0 143.033997 70.0 161.044693 73.0 179.055099 146.0 215.686295 86.0 215.696503 999.0 225.008194 41.0 253.092697 169.0 415.145508 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322515 PEPMASS=489.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 279.9767 Da; putative annotation: N/A; putative formula: C14H4N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322515 SCANS=976 85.028503 183.0 96.959099 115.0 118.940804 11.0 129.018295 31.0 133.012802 11.0 147.029007 30.0 179.034103 15.0 191.018997 289.0 209.029602 999.0 216.325302 27.0 266.978088 18.0 303.512909 17.0 310.968903 30.0 328.979095 81.0 371.061096 56.0 473.00061 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322516 PEPMASS=254.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 75.0321 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D7_483:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322516 SCANS=977 59.012901 575.0 71.0131 392.0 72.992401 15.0 74.024002 999.0 85.0289 37.0 87.008301 17.0 89.023903 614.0 95.013397 18.0 101.024101 165.0 113.024399 137.0 119.034897 144.0 131.034805 26.0 143.034897 33.0 149.045395 16.0 161.045395 41.0 179.056107 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322517 PEPMASS=808.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 633.2734 Da; putative annotation: N/A; putative formula: C32H39N7O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322517 SCANS=978 85.064201 124.0 113.059196 115.0 115.038498 283.0 131.070007 26.0 157.049103 48.0 175.059998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322518 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_4_6_2:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322518 SCANS=979 50.506199 26.0 56.325298 32.0 70.145103 34.0 89.3703 31.0 91.901497 113.0 174.955795 44.0 178.9384 38.0 203.838196 31.0 259.761597 37.0 282.110291 91.0 285.100098 106.0 309.522888 34.0 365.911591 39.0 415.590912 34.0 445.167999 498.0 473.196198 999.0 528.560791 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322519 PEPMASS=213.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run892:scan:5135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322519 SCANS=980 70.029404 11.0 95.024803 22.0 111.020203 15.0 113.035698 234.0 114.0196 125.0 131.046204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322520 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olodaterol (delta mass: 18.0198 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322520 SCANS=981 129.019104 30.0 131.406204 11.0 131.472794 13.0 131.4785 13.0 131.489594 36.0 131.496597 33.0 131.503296 30.0 131.5112 38.0 131.516602 27.0 131.537796 12.0 155.107101 25.0 157.013901 77.0 175.024597 50.0 198.648697 16.0 227.164902 43.0 285.1698 49.0 297.169403 15.0 327.180389 48.0 343.17511 179.0 385.185486 999.0 386.187714 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322521 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322521 SCANS=982 51.547699 10.0 53.080502 11.0 58.4249 14.0 58.4319 29.0 58.434399 27.0 58.438301 22.0 58.441002 23.0 58.444698 23.0 58.4478 14.0 66.083099 11.0 66.514801 12.0 68.185204 10.0 68.2286 11.0 72.058197 12.0 76.538399 13.0 77.239899 12.0 82.439102 12.0 84.677101 11.0 102.503998 14.0 103.996101 11.0 108.463699 11.0 109.808502 11.0 114.885498 11.0 122.425301 12.0 125.024399 14.0 128.805695 13.0 131.440598 11.0 131.447403 22.0 131.462799 14.0 131.470001 63.0 131.478806 45.0 131.486206 50.0 131.495605 36.0 131.502808 24.0 131.511993 12.0 131.525406 15.0 131.536499 14.0 131.544205 15.0 160.040207 418.0 161.043594 29.0 162.055801 999.0 163.059097 77.0 163.075897 31.0 188.035095 21.0 188.659393 11.0 188.898499 11.0 189.683701 12.0 198.759598 27.0 199.295898 11.0 202.390305 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322522 PEPMASS=357.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl- (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:3603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322522 SCANS=983 141.090897 87.0 141.127396 18.0 153.091095 55.0 155.142899 39.0 157.085907 156.0 171.101898 61.0 171.138504 27.0 187.097 32.0 277.217102 54.0 295.227997 88.0 313.238495 999.0 357.228485 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322523 PEPMASS=477.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloretin (delta mass: 204.0636 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322523 SCANS=984 81.033096 11.0 93.033203 36.0 119.049004 34.0 123.043999 95.0 125.023201 122.0 149.023499 16.0 167.034103 923.0 179.034195 91.0 191.0345 20.0 229.087097 10.0 273.076996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322524 PEPMASS=679.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 504.169 Da; putative annotation: N/A; putative formula: C18H32O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322524 SCANS=985 59.012299 18.0 71.012199 83.0 72.991402 11.0 85.028 11.0 87.007202 84.0 92.190498 12.0 113.023003 13.0 115.002197 374.0 175.023697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322525 PEPMASS=329.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 162.079 Da; putative annotation: N/A; putative formula: C9H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322525 SCANS=986 70.029404 80.0 81.033997 68.0 83.013496 31.0 96.009003 231.0 108.045502 660.0 114.0196 143.0 120.045403 86.0 121.029701 10.0 123.045197 568.0 125.024399 69.0 137.024399 24.0 139.040497 12.0 149.024597 11.0 151.003601 18.0 163.039795 10.0 164.034897 12.0 167.034897 999.0 179.034698 17.0 181.050507 21.0 191.035004 224.0 205.061905 35.0 209.045502 85.0 214.087799 51.0 221.0457 27.0 223.072403 429.0 329.087189 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322526 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322526 SCANS=987 59.012299 641.0 67.122398 168.0 71.012199 709.0 71.0159 164.0 72.375099 180.0 85.027802 244.0 89.023003 999.0 92.109497 390.0 94.212502 173.0 101.023003 329.0 113.023003 252.0 119.033501 407.0 135.064896 280.0 196.502594 196.0 210.951797 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322527 PEPMASS=571.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4687 - 40.0 eV (delta mass: 304.059 Da; putative annotation: N/A; putative formula: C8H12N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322527 SCANS=988 60.7551 16.0 65.998398 20.0 92.025299 125.0 108.020798 26.0 120.792 20.0 126.030701 141.0 135.031204 999.0 172.139008 21.0 267.07309 250.0 401.6539 23.0 408.201599 21.0 456.897797 22.0 465.155212 25.0 527.226929 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322528 PEPMASS=413.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 234.0388 Da; putative annotation: N/A; putative formula: C9H6N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322528 SCANS=989 54.2901 52.0 59.012501 786.0 61.9869 266.0 64.270798 57.0 71.012398 746.0 72.9916 62.0 75.880096 50.0 78.957703 491.0 81.959503 52.0 85.028 119.0 87.007599 86.0 87.404198 64.0 89.023003 999.0 92.176498 102.0 92.926804 112.0 96.958702 216.0 96.968498 116.0 101.023102 343.0 102.055 60.0 113.023201 257.0 119.033699 351.0 143.033707 71.0 179.055099 331.0 194.941299 68.0 198.904404 122.0 200.884201 62.0 214.882599 105.0 278.871094 495.0 279.872406 96.0 296.877686 226.0 302.691986 71.0 312.860992 107.0 314.887909 209.0 316.834106 103.0 324.118713 77.0 341.109009 976.0 342.111511 150.0 384.836487 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322529 PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 13.8911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322529 SCANS=990 51.381699 42.0 59.009701 53.0 59.012501 999.0 61.9869 130.0 69.033302 54.0 69.754303 44.0 71.012398 604.0 72.991699 105.0 73.028198 60.0 74.526199 44.0 75.007301 157.0 78.957397 119.0 79.955803 40.0 85.028 183.0 87.007301 147.0 88.038696 48.0 89.0177 85.0 89.022903 930.0 94.408699 42.0 95.012299 98.0 96.958702 230.0 96.968102 86.0 99.007202 81.0 100.039299 54.0 101.023003 362.0 103.002098 57.0 111.006897 47.0 113.023102 447.0 113.034203 89.0 115.002296 158.0 115.019402 50.0 119.033699 272.0 124.006104 45.0 124.038498 45.0 131.033295 94.0 135.029495 49.0 143.033905 103.0 149.044495 166.0 161.044006 77.0 162.018799 82.0 172.714493 48.0 175.023499 154.0 175.040802 52.0 179.054901 239.0 205.051102 62.0 303.40329 56.0 336.098694 50.0 337.094604 68.0 341.108887 333.0 342.108093 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322530 PEPMASS=775.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mycophenolic acid IV (delta mass: 388.1875 Da; putative annotation: N/A; putative formula: C16H29N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322530 SCANS=991 187.076096 11.0 191.034698 40.0 203.033798 23.0 245.082306 16.0 343.191315 29.0 355.155304 89.0 387.182007 999.0 388.184692 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322531 PEPMASS=271.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 136.0371 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322531 SCANS=992 59.013199 15.0 74.990501 13.0 75.008301 121.0 87.0084 11.0 89.024101 36.0 117.019302 20.0 135.029907 999.0 136.033096 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322532 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 206.0424 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322532 SCANS=993 83.013802 12.0 93.034599 48.0 107.013901 66.0 119.050301 267.0 125.024498 13.0 145.029602 12.0 151.003693 502.0 164.011597 14.0 165.019302 24.0 169.014297 22.0 175.003693 16.0 177.019394 63.0 202.078796 12.0 227.071304 10.0 243.029602 11.0 271.025696 15.0 271.047394 15.0 271.061005 999.0 273.030304 11.0 433.113708 84.0 433.243896 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322533 PEPMASS=390.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 211.0808 Da; putative annotation: N/A; putative formula: C6H9N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322533 SCANS=994 59.013302 843.0 60.016701 190.0 61.0173 111.0 62.020401 17.0 71.013199 663.0 72.016403 148.0 73.017197 77.0 73.029198 17.0 75.0084 39.0 85.029198 74.0 87.008301 25.0 89.0243 999.0 90.022102 16.0 90.027802 269.0 91.028603 148.0 92.031898 23.0 95.013496 15.0 101.024498 283.0 102.027702 138.0 103.029198 46.0 104.032402 17.0 113.024696 254.0 114.027397 149.0 115.029503 48.0 116.031898 16.0 119.035004 204.0 120.038498 81.0 121.039497 66.0 122.043602 21.0 131.035202 41.0 131.659195 11.0 132.0383 14.0 143.035202 66.0 144.038406 42.0 145.042206 13.0 161.023193 16.0 161.0457 74.0 162.0495 24.0 179.055603 200.0 179.5383 11.0 180.059799 158.0 181.058701 82.0 181.0746 16.0 182.063095 55.0 197.170502 11.0 228.098801 23.0 341.111603 25.0 342.110687 128.0 343.114807 259.0 344.117889 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322534 PEPMASS=499.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 328.1521 Da; putative annotation: N/A; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322534 SCANS=995 59.0131 13.0 71.013298 16.0 71.0494 28.0 99.0811 31.0 101.024002 21.0 125.097198 18.0 127.112602 196.0 153.092194 43.0 165.092102 45.0 171.1026 999.0 327.144989 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322535 PEPMASS=333.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Enterolactone (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322535 SCANS=996 34.967201 111.0 107.045898 99.0 119.043503 33.0 121.063797 49.0 131.046906 12.0 133.062393 14.0 145.061905 16.0 165.054398 46.0 189.052002 90.0 251.108704 14.0 253.121506 236.0 297.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322536 PEPMASS=310.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 115.9169 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322536 SCANS=997 75.008598 31.0 92.9282 184.0 99.008797 13.0 128.035507 13.0 129.019394 73.0 177.041 19.0 181.070007 11.0 195.050507 999.0 196.054504 71.0 253.009003 163.0 254.014404 13.0 311.167786 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322537 PEPMASS=518.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 172.0137 Da; putative annotation: N/A; putative formula: C6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:5216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322537 SCANS=998 64.925903 16.0 78.959 999.0 96.969398 238.0 132.243393 14.0 134.047195 145.0 138.980804 23.0 149.895401 14.0 150.980804 16.0 166.985703 14.0 172.954193 14.0 177.930603 15.0 192.990997 17.0 225.385193 16.0 346.060089 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322538 PEPMASS=621.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.3446 Da; putative annotation: N/A; putative formula: C29H46O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:3574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322538 SCANS=999 50.774899 118.0 50.8134 103.0 59.013302 999.0 61.9874 130.0 66.038399 111.0 68.995399 229.0 71.013603 831.0 72.992996 119.0 74.167603 115.0 76.746696 122.0 85.138199 122.0 89.0242 973.0 94.994904 123.0 101.0243 289.0 111.844002 144.0 112.985802 179.0 113.024597 237.0 119.034798 251.0 125.097198 149.0 164.091599 140.0 179.057602 258.0 187.098007 237.0 235.327301 160.0 278.522003 130.0 347.1297 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322539 PEPMASS=182.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060073:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322539 SCANS=1000 58.426701 12.0 58.4361 15.0 58.438301 13.0 58.439098 10.0 58.446098 19.0 58.449799 15.0 58.4515 12.0 78.035004 12.0 106.029999 45.0 121.029602 38.0 122.024803 99.0 123.032303 11.0 131.455002 15.0 131.467804 12.0 131.473099 27.0 131.480606 32.0 131.486801 11.0 131.490402 20.0 131.498703 13.0 131.5103 34.0 131.516693 17.0 131.525696 15.0 131.541504 14.0 131.546707 10.0 140.035294 23.0 150.019699 999.0 163.039703 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322540 PEPMASS=737.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 380.2003 Da; putative annotation: N/A; putative formula: C17H38N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:5938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322540 SCANS=1001 179.108597 51.0 191.110199 10.0 245.155594 51.0 255.234497 18.0 271.134003 21.0 277.217987 13.0 289.146088 23.0 295.205811 13.0 311.202393 54.0 313.218994 126.0 339.19809 181.0 357.208588 999.0 737.404419 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322541 PEPMASS=1293.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 936.5866 Da; putative annotation: N/A; putative formula: C57H80N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322541 SCANS=1002 179.1091 38.0 191.108902 16.0 245.154602 35.0 271.133789 10.0 289.14621 26.0 311.203705 34.0 313.218903 147.0 339.197296 147.0 357.208405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322542 PEPMASS=551.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.071 Da; putative annotation: N/A; putative formula: C13H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322542 SCANS=1003 59.014099 667.0 61.643398 140.0 71.014702 241.0 84.712997 135.0 89.024902 577.0 101.025597 319.0 113.026497 162.0 119.035202 300.0 165.056396 342.0 178.027496 309.0 193.050903 999.0 195.068497 342.0 254.199203 140.0 310.581207 162.0 341.105103 308.0 371.177399 284.0 551.276123 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322543 PEPMASS=1271.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 914.6032 Da; putative annotation: N/A; putative formula: C56H78N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322543 SCANS=1004 166.216599 21.0 179.108597 39.0 245.157806 46.0 289.146393 34.0 311.201111 27.0 313.219208 115.0 339.196198 198.0 357.208405 999.0 444.501892 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322544 PEPMASS=774.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 564.243 Da; putative annotation: N/A; putative formula: C36H37O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322544 SCANS=1005 59.299 12.0 66.553596 13.0 68.066803 14.0 70.834198 22.0 79.282204 13.0 89.880898 13.0 107.850601 15.0 128.034302 18.0 150.016205 101.0 164.031799 22.0 166.048096 131.0 168.027298 79.0 181.535706 14.0 192.027206 66.0 210.037994 999.0 217.690002 16.0 257.73111 17.0 278.103088 30.0 296.112091 309.0 296.143799 27.0 360.414612 17.0 418.390015 16.0 447.272186 16.0 642.502319 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322545 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322545 SCANS=1006 60.027699 33.0 88.574799 33.0 170.410294 33.0 180.328094 37.0 183.521698 34.0 204.065704 210.0 205.073395 418.0 220.097595 999.0 221.032104 67.0 222.214294 52.0 237.064697 127.0 264.088409 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322546 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 333.9803 Da; putative annotation: N/A; putative formula: C15H12OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 15 eV:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322546 SCANS=1007 85.028603 33.0 87.007698 46.0 110.988503 10.0 111.007599 702.0 112.011101 39.0 129.0186 48.0 154.997696 33.0 173.007706 123.0 189.979996 31.0 190.016296 92.0 190.985794 22.0 191.018097 999.0 191.053497 21.0 192.021606 74.0 192.050705 20.0 193.021896 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322547 PEPMASS=219.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 38.0023 Da; putative annotation: N/A; putative formula: H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322547 SCANS=1008 43.0177 22.0 59.014801 60.0 71.014603 19.0 89.024101 95.0 101.021004 90.0 111.0084 277.0 113.025703 36.0 115.042999 12.0 157.074005 182.0 163.061295 107.0 181.070801 999.0 183.072495 91.0 191.038193 15.0 219.043198 306.0 219.059692 33.0 219.0746 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322548 PEPMASS=282.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 132.1143 Da; putative annotation: N/A; putative formula: C3H12N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D151_NEG:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322548 SCANS=1009 61.987801 11.0 82.040497 12.0 107.035698 29.0 108.019798 73.0 126.030296 29.0 130.080994 14.0 130.0867 300.0 133.014893 277.0 150.041397 999.0 282.083405 213.0 282.100006 13.0 282.251007 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322549 PEPMASS=388.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 47.3211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322549 SCANS=1010 59.012402 176.0 61.9869 16.0 66.0392 35.0 71.012398 74.0 87.007401 15.0 89.022903 228.0 101.023003 55.0 113.0233 49.0 119.033501 120.0 131.033401 29.0 141.015396 41.0 142.018906 26.0 143.033997 53.0 149.044495 21.0 161.0448 77.0 179.055603 332.0 180.058197 23.0 279.231995 28.0 280.237091 110.0 283.242493 15.0 283.265106 57.0 284.246613 20.0 284.267212 291.0 327.232086 24.0 328.236786 34.0 328.284393 26.0 341.108093 999.0 342.111298 151.0 388.155914 142.0 388.253815 80.0 388.290497 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322550 PEPMASS=376.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 35.6711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322550 SCANS=1011 59.012402 29.0 71.012398 21.0 89.022697 50.0 101.023003 19.0 113.0233 16.0 119.033203 40.0 143.033997 20.0 161.044601 33.0 179.055603 153.0 197.020996 16.0 215.032593 194.0 341.108185 999.0 377.086792 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322551 PEPMASS=303.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sinapic acid (delta mass: 79.9728 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_16:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322551 SCANS=1012 79.9562 43.0 96.9589 81.0 112.984596 11.0 149.023895 15.0 152.010101 27.0 164.046997 65.0 169.049896 11.0 179.070404 71.0 193.013702 17.0 208.036804 310.0 209.039597 23.0 222.994202 11.0 223.060303 999.0 223.113007 15.0 224.063705 68.0 282.976898 18.0 302.985413 12.0 303.019287 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322552 PEPMASS=561.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 233.0652 Da; putative annotation: N/A; putative formula: C7H11N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322552 SCANS=1013 78.959 34.0 134.038498 15.0 134.041107 29.0 134.0466 577.0 135.050903 26.0 173.517899 25.0 173.527496 35.0 192.991302 20.0 328.012787 28.0 328.023407 36.0 328.044189 999.0 329.047485 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322553 PEPMASS=350.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 206.1004 Da; putative annotation: N/A; putative formula: C8H19N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322553 SCANS=1014 52.8372 12.0 59.013199 144.0 63.272099 13.0 85.029404 18.0 92.040001 38.0 100.076897 59.0 105.469101 16.0 116.059898 37.0 117.408798 16.0 126.0411 35.0 144.041199 25.0 144.053101 999.0 145.056107 32.0 163.048904 27.0 197.525696 18.0 265.153198 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322554 PEPMASS=785.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid (delta mass: 404.0701 Da; putative annotation: N/A; putative formula: C14H16N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_2a_NEG:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322554 SCANS=1015 79.956398 104.0 80.963997 27.0 95.268501 10.0 107.049103 21.0 209.060303 13.0 218.721695 27.0 218.748703 38.0 301.124207 14.0 303.15921 12.0 366.054901 31.0 381.0802 999.0 381.122314 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322555 PEPMASS=361.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G12_716:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322555 SCANS=1016 59.013199 441.0 71.013298 244.0 72.992599 10.0 73.028999 11.0 83.013397 13.0 85.029198 32.0 87.008301 13.0 89.024101 383.0 95.013496 11.0 101.0243 173.0 113.024498 112.0 119.034897 174.0 131.034897 23.0 143.034805 33.0 149.045303 14.0 161.045303 36.0 179.056 165.0 341.10849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322556 PEPMASS=359.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coumatetralyl (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:8118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322556 SCANS=1017 93.034698 13.0 106.042397 54.0 119.050201 11.0 135.045395 41.0 138.031998 12.0 141.071106 156.0 187.039597 33.0 219.081604 35.0 247.1129 202.0 263.108002 14.0 291.102814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322557 PEPMASS=483.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bexarotene (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:6098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322557 SCANS=1018 112.985603 85.0 257.154297 15.0 303.2117 999.0 305.191193 107.0 317.191498 13.0 335.200714 16.0 347.201385 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322558 PEPMASS=631.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 316.0789 Da; putative annotation: N/A; putative formula: C13H16O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60RM_BESC-845-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run761:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322558 SCANS=1019 108.022102 28.0 109.0252 12.0 109.029602 25.0 152.011597 129.0 153.014206 15.0 153.019501 73.0 154.022797 32.0 165.019608 12.0 202.078796 174.0 202.095901 26.0 202.100601 21.0 315.072388 985.0 316.075714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322559 PEPMASS=1073.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rutin (delta mass: 464.0933 Da; putative annotation: N/A; putative formula: C20H17N8O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322559 SCANS=1020 82.126602 12.0 89.697601 12.0 100.669403 10.0 105.121902 14.0 106.063904 11.0 106.792801 12.0 121.028297 13.0 125.023399 17.0 142.307495 12.0 151.002701 67.0 154.174805 14.0 178.997803 59.0 202.892197 13.0 243.029495 20.0 245.0448 14.0 255.029297 97.0 256.03479 16.0 271.024597 150.0 272.029999 37.0 300.027405 999.0 301.03421 525.0 302.038788 47.0 339.407593 14.0 343.044708 14.0 521.569519 15.0 587.529419 14.0 609.146118 995.0 610.150024 267.0 686.842896 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322560 PEPMASS=765.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 424.1191 Da; putative annotation: N/A; putative formula: C12H20N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322560 SCANS=1021 58.004799 162.0 59.012199 999.0 59.157799 139.0 69.133202 140.0 71.012199 813.0 76.737198 132.0 83.191399 142.0 89.022797 601.0 100.242104 139.0 101.022797 310.0 113.022697 300.0 119.033302 209.0 128.078903 143.0 141.015396 150.0 171.992493 158.0 175.421402 156.0 223.082001 197.0 341.108887 605.0 655.106201 187.0 765.634705 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322561 PEPMASS=337.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 146.0255 Da; putative annotation: N/A; putative formula: C3H6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.LWS1_neg:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322561 SCANS=1022 85.029503 86.0 87.009003 31.0 93.035103 28.0 111.0448 11.0 119.050003 23.0 127.039803 55.0 163.040405 16.0 173.0448 34.0 179.0345 20.0 191.056396 999.0 192.059204 68.0 335.173706 12.0 337.091095 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322562 PEPMASS=302.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 121.0768 Da; putative annotation: N/A; putative formula: C5H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322562 SCANS=1023 59.013199 13.0 71.013298 27.0 85.029198 13.0 89.024101 53.0 101.0242 54.0 119.034897 13.0 120.060997 12.0 120.069801 237.0 163.061401 28.0 181.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322563 PEPMASS=508.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 333.1323 Da; putative annotation: N/A; putative formula: C16H19N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322563 SCANS=1024 85.064301 117.0 88.986603 14.0 111.007301 31.0 113.059402 116.0 115.038696 280.0 131.070206 28.0 157.0495 46.0 175.060196 999.0 332.124695 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322564 PEPMASS=829.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 488.3516 Da; putative annotation: N/A; putative formula: C31H44N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322564 SCANS=1025 59.012798 323.0 71.0131 295.0 72.992401 15.0 73.028702 38.0 83.013496 14.0 85.028999 33.0 87.0084 25.0 89.0242 449.0 95.013397 14.0 97.029404 18.0 97.065697 10.0 101.024399 246.0 113.024597 165.0 119.034798 148.0 125.097298 60.0 131.034897 33.0 143.035202 55.0 149.0448 17.0 161.046204 122.0 179.055298 248.0 187.098206 39.0 221.066406 45.0 341.111115 999.0 487.347412 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322565 PEPMASS=239.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322565 SCANS=1026 50.713299 10.0 51.978401 13.0 63.471199 10.0 72.4226 11.0 72.919701 10.0 72.993401 37.0 76.007896 11.0 93.4869 12.0 96.960503 20.0 97.119797 11.0 97.402397 12.0 100.496696 12.0 106.197899 12.0 106.944504 14.0 107.050903 14.0 119.051003 187.0 121.030098 35.0 134.037994 19.0 135.046097 342.0 163.041306 387.0 175.0448 10.0 176.730103 12.0 181.052094 999.0 203.033997 24.0 238.580002 15.0 239.0112 139.0 239.088196 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322566 PEPMASS=363.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 182.0789 Da; putative annotation: N/A; putative formula: C10H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322566 SCANS=1027 50.5928 13.0 59.013302 27.0 71.013496 39.0 79.854897 15.0 82.5868 16.0 85.029297 17.0 89.0243 70.0 101.024597 88.0 114.887199 16.0 163.061493 22.0 181.071899 999.0 213.631805 17.0 216.292496 17.0 281.043701 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322567 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 174.0527 Da; putative annotation: D-(?)-Quinic acid - 30.0 eV; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322567 SCANS=1028 55.017502 21.0 57.033298 17.0 59.012501 57.0 71.012497 314.0 72.991699 42.0 73.028297 138.0 76.710899 14.0 79.959099 14.0 83.012703 36.0 85.028198 122.0 86.495102 14.0 87.007202 24.0 89.023201 194.0 93.033302 132.0 95.048203 15.0 97.028198 19.0 99.0075 96.0 99.044098 22.0 101.023201 366.0 109.028297 22.0 111.007401 40.0 111.043999 71.0 112.986801 255.0 113.023201 105.0 113.808899 13.0 115.002197 14.0 117.111504 14.0 119.0336 40.0 125.023003 14.0 129.018402 94.0 131.034195 31.0 137.023193 90.0 142.997894 26.0 143.033905 24.0 145.013504 25.0 153.314606 16.0 155.034103 65.0 161.044907 55.0 163.060303 59.0 173.009293 74.0 173.0448 473.0 179.056 19.0 181.070999 999.0 191.018906 23.0 193.071396 131.0 196.661407 14.0 197.445694 17.0 243.125702 18.0 309.11969 63.0 355.125 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322568 PEPMASS=461.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 172.11 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096897_n:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322568 SCANS=1029 59.012402 35.0 78.957603 11.0 83.012199 15.0 83.048798 15.0 85.479202 10.0 97.028 26.0 99.007698 12.0 109.028198 101.0 121.028297 22.0 123.0439 52.0 125.023201 94.0 125.096298 19.0 135.044296 14.0 137.0233 124.0 137.032898 12.0 139.039093 19.0 149.0233 33.0 151.039398 47.0 151.111694 15.0 155.1073 11.0 161.023804 14.0 161.060104 44.0 162.031204 12.0 164.010803 15.0 165.018799 37.0 166.026398 10.0 173.081696 18.0 175.040604 14.0 179.034195 63.0 187.039597 24.0 187.097107 17.0 188.047607 22.0 202.062698 17.0 203.071198 122.0 205.050201 117.0 214.194901 10.0 237.114594 14.0 245.082199 233.0 247.061905 33.0 281.072815 20.0 289.07251 999.0 291.12561 25.0 325.062408 72.0 381.170105 17.0 399.182312 19.0 443.171387 150.0 461.233185 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322569 PEPMASS=296.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 115.9182 Da; putative annotation: N/A; putative formula: C3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322569 SCANS=1030 56.995201 31.0 59.012901 33.0 59.013401 42.0 59.013802 31.0 71.012001 31.0 71.012604 84.0 71.0131 143.0 71.013702 182.0 71.014297 138.0 71.014801 79.0 79.956703 31.0 79.957397 37.0 85.029404 33.0 89.023499 39.0 89.0243 59.0 89.025101 56.0 89.025902 35.0 92.9245 40.0 92.9254 119.0 92.926201 378.0 92.927101 700.0 92.927902 999.0 92.928802 877.0 92.929604 533.0 92.930496 216.0 92.931297 51.0 101.022102 32.0 101.023102 69.0 101.024002 109.0 101.025002 111.0 101.025902 72.0 101.026901 34.0 181.064499 50.0 181.066803 179.0 181.069107 340.0 181.071396 493.0 181.0737 440.0 181.076004 271.0 181.0784 115.0 181.080704 33.0 188.940002 30.0 198.890305 36.0 198.893005 45.0 198.895706 34.0 238.882996 35.0 238.886505 38.0 239.030106 35.0 297.001801 40.0 297.006714 47.0 297.011505 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322570 PEPMASS=673.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 348.1607 Da; putative annotation: N/A; putative formula: C16H28O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_31.46:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322570 SCANS=1031 183.013306 14.0 197.027603 25.0 311.173187 21.0 324.151215 22.0 325.1828 999.0 480.295807 12.0 481.280914 12.0 673.352112 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322571 PEPMASS=425.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 231.9984 Da; putative annotation: N/A; putative formula: C4H9O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322571 SCANS=1032 59.013599 66.0 71.013702 51.0 72.992996 132.0 73.029404 27.0 85.029404 34.0 89.0243 98.0 101.024399 60.0 103.003601 124.0 113.024399 205.0 129.019302 29.0 131.034897 107.0 133.014297 28.0 157.014099 28.0 163.024796 22.0 175.024704 41.0 193.035202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322572 PEPMASS=665.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 312.0856 Da; putative annotation: N/A; putative formula: C15H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322572 SCANS=1033 58.298199 28.0 59.582298 23.0 68.145599 97.0 89.9552 23.0 118.828903 23.0 135.0439 63.0 138.598297 24.0 140.951401 21.0 162.928696 24.0 173.045502 33.0 179.0345 380.0 191.055603 470.0 195.322403 25.0 238.923706 28.0 353.088409 999.0 353.132385 56.0 434.752106 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322573 PEPMASS=347.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 156.0038 Da; putative annotation: N/A; putative formula: C6H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322573 SCANS=1034 68.182404 13.0 85.027901 17.0 87.007301 46.0 111.0075 256.0 129.018005 21.0 133.013 72.0 159.009598 11.0 168.888794 16.0 173.007996 32.0 191.018997 999.0 213.001205 11.0 248.846695 73.0 346.817108 18.0 347.019714 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322574 PEPMASS=1217.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 724.3235 Da; putative annotation: N/A; putative formula: C40H40N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_BC7_01_3261:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322574 SCANS=1035 99.007202 11.0 113.026703 12.0 127.040604 11.0 147.0495 10.0 176.073196 11.0 242.110703 10.0 313.143585 68.0 329.147797 12.0 331.155212 167.0 341.158386 17.0 420.553589 11.0 493.208801 999.0 494.208588 127.0 722.261719 33.0 723.334717 16.0 953.176819 14.0 964.940979 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322575 PEPMASS=401.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.0221 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:12386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322575 SCANS=1036 53.124199 195.0 59.014099 513.0 71.014198 330.0 81.308296 225.0 89.024803 545.0 96.413902 206.0 99.782097 190.0 101.024597 376.0 179.058304 304.0 340.986389 267.0 355.124908 999.0 401.17511 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322576 PEPMASS=324.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2040_neg:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322576 SCANS=1037 60.577301 10.0 80.264397 10.0 96.9599 34.0 144.045303 134.0 148.887604 10.0 188.035202 999.0 201.332901 11.0 204.980698 11.0 210.0168 36.0 228.014999 25.0 256.009796 49.0 278.93399 64.0 280.009186 16.0 323.99881 23.0 324.112915 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322577 PEPMASS=545.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 204.0779 Da; putative annotation: N/A; putative formula: C6H13N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:10234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322577 SCANS=1038 59.013 759.0 71.0131 604.0 87.044502 72.0 89.023903 999.0 91.913498 151.0 101.024002 371.0 101.060402 163.0 112.985397 73.0 113.0243 255.0 115.003601 236.0 116.477997 65.0 117.528503 69.0 119.034698 338.0 121.029503 70.0 125.024399 66.0 131.034805 134.0 133.013901 343.0 135.044998 334.0 145.310898 66.0 149.045303 100.0 160.298294 64.0 161.133499 394.0 163.076706 76.0 165.055496 145.0 165.190399 78.0 169.014008 148.0 169.398499 68.0 177.056 96.0 179.056198 99.0 187.112396 66.0 191.056198 74.0 193.014008 83.0 193.532501 71.0 203.071304 914.0 204.0746 177.0 205.123199 905.0 206.126694 148.0 249.113205 649.0 249.125198 102.0 250.116394 198.0 257.245789 73.0 309.59491 64.0 315.721405 69.0 325.106903 356.0 326.112701 73.0 361.557709 75.0 420.402313 72.0 429.175507 231.0 430.178986 89.0 497.187988 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322578 PEPMASS=435.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 240.084 Da; putative annotation: N/A; putative formula: C8H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322578 SCANS=1039 59.0131 14.0 62.683601 10.0 71.0131 19.0 75.008102 87.0 78.958397 66.0 85.029198 18.0 87.0084 14.0 89.024002 19.0 92.927597 65.0 94.924599 11.0 96.969299 147.0 99.008598 27.0 101.0242 14.0 110.9851 201.0 110.988403 14.0 111.008698 15.0 111.988503 14.0 112.9897 22.0 113.024597 28.0 119.035103 10.0 126.270103 11.0 129.019196 121.0 131.035095 11.0 140.829407 11.0 141.019302 10.0 159.0298 60.0 160.033707 14.0 165.040207 117.0 174.039993 12.0 176.936096 37.0 177.040298 21.0 179.057297 12.0 194.946701 32.0 195.042404 21.0 195.050903 999.0 196.054092 71.0 221.066696 14.0 224.998398 11.0 273.791412 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322579 PEPMASS=349.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 175.0534 Da; putative annotation: N/A; putative formula: C12H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322579 SCANS=1040 59.0154 17.0 88.038696 116.0 96.968498 34.0 101.025703 15.0 112.041298 32.0 114.018501 70.0 115.002602 58.0 130.052094 142.0 156.034393 47.0 174.042892 999.0 198.902206 42.0 349.064514 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322580 PEPMASS=339.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 80.0046 Da; putative annotation: N/A; putative formula: C8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322580 SCANS=1041 78.960701 187.0 96.972702 999.0 138.981903 47.0 150.982605 260.0 158.930099 175.0 168.995697 26.0 176.941193 211.0 241.0177 808.0 248.956406 42.0 259.021606 86.0 259.037506 43.0 338.995789 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322581 PEPMASS=677.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 174.1103 Da; putative annotation: N/A; putative formula: C9H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_11:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322581 SCANS=1042 53.5005 23.0 55.417099 23.0 59.012299 123.0 64.468597 21.0 68.390404 24.0 71.012398 146.0 73.027496 24.0 87.007103 37.0 89.022903 174.0 101.022903 106.0 113.023201 119.0 119.033997 31.0 131.0811 760.0 143.033096 35.0 156.077301 27.0 161.043793 51.0 173.102905 999.0 173.1194 35.0 179.054993 219.0 180.4832 24.0 208.907593 24.0 221.065704 128.0 426.603699 27.0 477.190002 24.0 484.0625 28.0 503.158813 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322582 PEPMASS=673.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 482.0685 Da; putative annotation: N/A; putative formula: C25H14N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322582 SCANS=1043 50.362099 27.0 51.6138 23.0 53.316502 28.0 53.399502 29.0 57.955002 23.0 63.611801 25.0 66.553802 27.0 68.723801 26.0 69.177101 25.0 69.326103 25.0 69.948303 25.0 80.686996 32.0 85.028999 63.0 86.440002 31.0 87.008202 114.0 96.2202 29.0 109.563202 32.0 111.004997 60.0 111.008598 704.0 129.018997 46.0 134.616699 32.0 142.728607 29.0 146.916504 31.0 151.1241 28.0 161.779404 34.0 173.008698 45.0 191.019501 999.0 191.028305 39.0 192.022903 46.0 195.216095 34.0 199.129807 35.0 202.477402 38.0 219.525604 34.0 220.100693 33.0 225.590393 31.0 227.738495 32.0 277.636597 31.0 279.534302 34.0 300.999298 67.0 315.008087 34.0 323.577301 43.0 355.211487 35.0 356.127808 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322583 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Val - 40.0 eV (delta mass: 43.9368 Da; putative annotation: N/A; putative formula: H-2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:4549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322583 SCANS=1044 73.039597 26.0 73.039902 79.0 73.040199 140.0 73.040497 192.0 73.040802 160.0 73.0411 96.0 73.041397 36.0 100.076302 14.0 100.076698 19.0 100.077202 16.0 116.067802 12.0 116.068398 20.0 116.069 28.0 116.069603 90.0 116.070198 314.0 116.070801 646.0 116.071404 999.0 116.071999 998.0 116.072601 645.0 116.073196 314.0 116.073799 89.0 116.074303 28.0 116.074898 20.0 116.0755 13.0 127.087502 17.0 127.088203 16.0 129.100906 21.0 129.101593 79.0 129.102295 165.0 129.102997 256.0 129.103699 256.0 129.104401 165.0 129.105103 80.0 129.105804 23.0 173.088699 17.0 173.089798 63.0 173.090805 217.0 173.091904 412.0 173.093002 598.0 173.094101 538.0 173.0952 333.0 173.096207 144.0 173.097305 41.0 173.098404 14.0 217.116196 32.0 217.117706 58.0 217.119202 81.0 217.120697 68.0 217.122192 41.0 217.123703 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322584 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 20-Hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid (delta mass: 36.0209 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_01_serum_10_1781:scan:4293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322584 SCANS=1045 59.013802 97.0 67.055099 15.0 71.013702 13.0 71.050201 81.0 80.965103 35.0 92.876099 12.0 93.071198 19.0 97.065804 18.0 101.475998 11.0 105.070999 24.0 107.086502 43.0 119.086403 25.0 121.102303 42.0 129.040405 12.0 133.102203 111.0 135.117996 56.0 145.101898 17.0 147.117798 18.0 149.133896 32.0 159.117996 47.0 161.133698 29.0 163.076508 14.0 163.149399 12.0 173.133606 41.0 173.473907 24.0 175.148804 15.0 187.149506 76.0 189.164902 23.0 202.078796 96.0 227.180496 63.0 236.848694 12.0 241.196198 372.0 245.191101 26.0 247.170502 13.0 268.153412 13.0 271.170593 15.0 273.258606 17.0 281.227386 523.0 281.244995 27.0 285.186005 307.0 295.227814 26.0 299.238098 340.0 321.173706 17.0 325.217194 400.0 325.238098 25.0 343.227814 999.0 379.21521 11.0 379.248901 27.0 379.285309 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322585 PEPMASS=247.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUBERIC ACID (delta mass: 74.0726 Da; putative annotation: N/A; putative formula: H6N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322585 SCANS=1046 83.048698 73.0 109.064499 19.0 111.080101 999.0 129.090698 37.0 171.1017 32.0 173.080795 831.0 201.112396 25.0 215.128403 33.0 227.128006 20.0 229.143997 45.0 247.118393 184.0 247.1548 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322586 PEPMASS=521.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A7_449:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322586 SCANS=1047 51.025299 17.0 55.3396 19.0 59.012901 691.0 59.0159 24.0 71.013 443.0 72.992699 23.0 73.028999 27.0 85.028999 45.0 87.008301 19.0 89.023804 575.0 89.029198 32.0 101.024002 227.0 113.024498 187.0 119.034599 172.0 131.034805 51.0 143.034393 34.0 149.046097 29.0 153.9039 23.0 161.045395 86.0 179.056 299.0 288.603912 19.0 295.581207 20.0 341.077393 21.0 341.108612 999.0 348.029297 23.0 472.524689 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322587 PEPMASS=444.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1694_Ld1s_spleen_P79_1_20200815002410:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322587 SCANS=1048 73.6483 33.0 78.954803 999.0 86.3713 31.0 96.968697 283.0 124.006302 51.0 134.046707 125.0 159.379501 29.0 160.087494 38.0 208.336197 34.0 211.000793 38.0 232.950699 33.0 238.598801 39.0 268.728607 34.0 301.972198 32.0 346.055786 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322588 PEPMASS=241.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E4_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322588 SCANS=1049 73.028 176.0 81.033096 11.0 83.048798 39.0 85.028 33.0 93.033096 459.0 99.007301 67.0 99.043701 59.0 101.023003 10.0 111.043701 324.0 129.018005 31.0 137.023102 179.0 143.033798 67.0 155.033798 195.0 173.044601 999.0 241.010193 10.0 241.032806 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322589 PEPMASS=529.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 350.136 Da; putative annotation: N/A; putative formula: C12H23N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322589 SCANS=1050 51.9487 111.0 52.559101 97.0 59.012402 985.0 71.012299 847.0 76.839302 111.0 82.793701 157.0 87.007103 146.0 89.023003 999.0 101.022797 276.0 112.9841 239.0 113.023102 268.0 123.0439 238.0 131.033096 136.0 143.069901 139.0 144.754501 163.0 149.044907 153.0 151.039795 152.0 157.086899 146.0 162.1875 142.0 189.849899 161.0 197.043594 202.0 239.053604 185.0 262.006897 135.0 274.120789 148.0 277.148102 164.0 303.123993 457.0 321.131714 164.0 333.135193 369.0 345.155304 160.0 348.129211 215.0 349.134308 295.0 351.145111 287.0 453.176788 405.0 483.187897 365.0 529.184021 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322590 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 95.9976 Da; putative annotation: N/A; putative formula: C2HN4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322590 SCANS=1051 59.010799 28.0 59.013901 999.0 59.017101 23.0 71.013901 313.0 73.029503 26.0 73.9562 12.0 78.959198 80.0 79.957497 166.0 80.916801 27.0 80.965202 95.0 83.013901 23.0 85.029404 22.0 89.024498 272.0 91.460701 32.0 94.980904 217.0 101.024498 339.0 101.0308 29.0 113.024498 33.0 119.035004 425.0 137.919693 16.0 149.045502 32.0 209.067093 51.0 245.033096 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322591 PEPMASS=729.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 388.1224 Da; putative annotation: N/A; putative formula: C16H25N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_64_st2a_FR_6h_5ul_ddms2:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322591 SCANS=1052 53.020699 55.0 59.012699 851.0 61.987202 380.0 65.439102 58.0 66.281502 56.0 67.3992 50.0 67.508202 51.0 71.012604 356.0 73.358597 61.0 77.963303 55.0 78.446098 54.0 81.570999 54.0 88.1707 54.0 89.023201 399.0 90.926498 58.0 94.8564 58.0 95.149101 65.0 101.0233 218.0 113.023102 105.0 115.790398 50.0 118.677498 56.0 119.033798 225.0 134.621506 54.0 138.606598 59.0 139.131897 62.0 145.691895 57.0 156.618393 59.0 161.0439 61.0 162.938904 75.0 165.604095 55.0 179.055099 326.0 182.287094 68.0 185.5401 58.0 199.944199 55.0 206.765305 58.0 208.890503 53.0 216.497604 144.0 216.505798 186.0 231.446701 53.0 231.833405 65.0 235.877396 58.0 257.100708 54.0 268.566895 54.0 314.71701 59.0 330.968201 60.0 339.185791 57.0 341.107513 999.0 357.640411 59.0 370.079407 58.0 476.895691 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322592 PEPMASS=987.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 494.2171 Da; putative annotation: N/A; putative formula: C19H30N10O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322592 SCANS=1053 54.802601 41.0 59.0131 24.0 89.023903 16.0 91.913101 20.0 191.107407 15.0 313.144592 66.0 331.154907 126.0 332.1586 19.0 443.388306 11.0 493.207397 999.0 494.210907 266.0 495.212311 17.0 750.68927 11.0 762.361328 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322593 PEPMASS=505.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 79.9666 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322593 SCANS=1054 78.954803 17.0 78.955399 22.0 78.9561 29.0 78.956802 99.0 78.957397 344.0 78.958099 672.0 78.958702 999.0 78.959396 928.0 78.960098 580.0 78.960701 258.0 78.961403 72.0 78.962097 27.0 78.9627 24.0 78.963402 14.0 78.964104 12.0 134.043198 15.0 134.044601 44.0 134.046097 75.0 134.047607 92.0 134.049103 67.0 134.050507 37.0 134.052002 10.0 158.917801 11.0 158.919693 42.0 158.9216 136.0 158.923492 238.0 158.9254 318.0 158.927307 253.0 158.929199 148.0 158.931107 50.0 158.932999 11.0 176.934692 13.0 176.936905 13.0 407.996796 18.0 408.004608 31.0 408.01239 36.0 408.020203 27.0 408.028015 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322594 PEPMASS=440.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 234.1098 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322594 SCANS=1055 58.030201 32.0 70.030502 23.0 91.055496 53.0 103.055603 24.0 143.047195 11.0 147.045502 218.0 164.072098 825.0 185.045303 13.0 206.083206 999.0 396.177612 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322595 PEPMASS=246.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamic acid (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_3:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322595 SCANS=1056 59.012501 74.0 70.8666 20.0 97.722603 11.0 102.054298 54.0 128.034302 272.0 129.037903 13.0 144.065598 105.0 146.044296 15.0 150.015594 12.0 166.048004 23.0 170.0457 206.0 188.056305 999.0 189.058701 40.0 192.029694 12.0 210.037292 285.0 211.039993 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322596 PEPMASS=1125.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 678.3098 Da; putative annotation: N/A; putative formula: C31H50O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322596 SCANS=1057 151.003601 18.0 173.530899 201.0 173.550995 241.0 175.637604 12.0 178.996902 21.0 213.391693 11.0 255.028702 24.0 271.025299 35.0 300.026398 557.0 301.034088 472.0 367.424713 13.0 398.0448 13.0 447.091888 999.0 448.09491 58.0 486.959686 12.0 788.076416 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322597 PEPMASS=210.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 12.932 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322597 SCANS=1058 72.044098 587.0 73.047302 14.0 74.0233 14.0 83.023598 38.0 85.0392 136.0 87.007202 14.0 87.055 13.0 96.018997 11.0 96.958702 14.0 97.0392 44.0 98.023399 41.0 98.0345 472.0 99.037498 13.0 110.034798 36.0 111.007301 20.0 112.026398 29.0 116.9272 33.0 125.023201 16.0 127.049896 999.0 128.053604 52.0 137.022202 10.0 140.045303 374.0 140.056305 14.0 141.0495 13.0 153.040695 22.0 154.061203 260.0 155.056198 29.0 176.894501 36.0 180.028107 74.0 194.905106 43.0 195.051407 55.0 197.067093 228.0 197.083801 14.0 198.069901 19.0 199.850494 25.0 206.048203 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322598 PEPMASS=241.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.8606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322598 SCANS=1059 79.955803 161.0 80.9636 40.0 120.044197 11.0 147.031204 48.0 160.039093 12.0 162.054901 999.0 242.012497 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322599 PEPMASS=507.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 314.2248 Da; putative annotation: N/A; putative formula: C21H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:6876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322599 SCANS=1060 56.364399 13.0 59.013599 69.0 71.013702 59.0 72.992996 143.0 73.029404 26.0 85.029503 36.0 89.024399 105.0 96.960098 23.0 101.024399 51.0 103.0037 123.0 113.024399 191.0 129.019394 28.0 131.035004 110.0 133.014206 30.0 157.014099 31.0 163.024796 26.0 175.024796 46.0 193.0354 999.0 461.29129 36.0 507.258514 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322600 PEPMASS=490.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 297.1428 Da; putative annotation: N/A; putative formula: C14H24N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322600 SCANS=1061 59.013599 71.0 71.013702 50.0 72.992996 132.0 73.029297 28.0 85.029297 34.0 89.0243 99.0 101.024399 53.0 103.0037 117.0 113.024399 204.0 129.019196 29.0 131.034897 91.0 133.014099 24.0 157.014297 34.0 163.024704 18.0 175.024597 45.0 193.035294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322601 PEPMASS=639.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 320.1473 Da; putative annotation: N/A; putative formula: C14H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322601 SCANS=1062 55.953499 16.0 59.013401 45.0 71.013802 44.0 71.416901 16.0 75.0084 46.0 77.592903 18.0 85.029297 156.0 87.008698 19.0 89.024101 21.0 95.013702 72.0 95.898399 17.0 99.008598 80.0 103.003601 81.0 104.259201 18.0 104.425903 21.0 113.012703 23.0 113.024399 999.0 117.018799 34.0 129.019394 53.0 140.587006 19.0 143.107605 401.0 157.013901 26.0 159.678604 20.0 175.024704 355.0 193.035904 153.0 319.139404 295.0 361.753204 20.0 376.784302 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322602 PEPMASS=630.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 440.1897 Da; putative annotation: N/A; putative formula: C21H33N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322602 SCANS=1063 76.714699 11.0 79.454399 10.0 82.989197 12.0 87.007599 12.0 100.2071 11.0 128.274597 12.0 144.044403 135.0 146.060104 399.0 154.948807 10.0 167.707397 12.0 172.039505 21.0 190.050095 999.0 211.554199 12.0 225.359695 11.0 257.060211 11.0 416.843903 12.0 453.675293 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322603 PEPMASS=385.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 176.0547 Da; putative annotation: N/A; putative formula: C4H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322603 SCANS=1064 57.0336 23.0 59.012798 25.0 85.028503 284.0 89.023399 11.0 89.0345 15.0 129.018402 48.0 132.040604 31.0 133.013397 23.0 147.029099 32.0 173.007706 10.0 175.046906 11.0 191.019104 272.0 209.029694 999.0 209.066101 121.0 215.885498 12.0 215.897903 20.0 303.495514 15.0 303.515594 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322604 PEPMASS=298.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 117.0786 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run850:scan:3897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322604 SCANS=1065 59.013199 14.0 71.013298 27.0 89.0242 44.0 101.024399 52.0 116.071701 467.0 119.034401 13.0 163.061401 23.0 181.071701 999.0 298.15509 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322605 PEPMASS=344.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly-Leu (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322605 SCANS=1066 70.887398 12.0 77.230003 15.0 78.929398 19.0 87.162598 18.0 87.441704 13.0 87.465599 16.0 89.882896 12.0 100.961403 13.0 107.090599 16.0 130.087204 447.0 134.264694 17.0 143.119095 47.0 169.097794 106.0 187.108795 23.0 198.913101 18.0 256.203003 241.0 256.228088 23.0 300.158905 43.0 300.192688 999.0 300.227509 38.0 344.221405 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322606 PEPMASS=412.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 233.1413 Da; putative annotation: N/A; putative formula: C14H19NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B2:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322606 SCANS=1067 51.533401 118.0 55.985001 120.0 59.0131 567.0 65.894501 137.0 71.013298 657.0 89.0242 999.0 99.268097 120.0 101.024399 253.0 113.024597 264.0 119.035301 345.0 149.291702 143.0 168.336197 139.0 179.055298 248.0 214.011795 157.0 254.943695 137.0 351.459808 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322607 PEPMASS=285.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 80.9669 Da; putative annotation: N/A; putative formula: C3H-1NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322607 SCANS=1068 59.012299 34.0 74.023201 13.0 117.069099 46.0 121.027702 109.0 130.064407 91.0 132.0802 17.0 160.074905 473.0 202.985504 30.0 203.031799 41.0 204.064606 999.0 284.265015 15.0 285.170685 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322608 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 182.0942 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322608 SCANS=1069 85.029602 56.0 95.013802 32.0 103.003799 15.0 113.024399 520.0 131.035095 20.0 131.431702 11.0 131.444595 19.0 131.4496 11.0 131.461899 30.0 131.468201 32.0 131.477997 16.0 131.492401 15.0 131.504105 11.0 131.516602 10.0 145.060806 13.0 157.013901 13.0 175.024704 491.0 181.0504 81.0 181.086807 336.0 193.035202 999.0 210.077103 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322609 PEPMASS=329.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.1356 Da; putative annotation: N/A; putative formula: C10H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322609 SCANS=1070 81.4076 17.0 83.730698 18.0 84.584602 19.0 85.029503 90.0 88.886703 17.0 95.013802 60.0 96.671799 16.0 96.795403 16.0 99.981697 15.0 103.003502 28.0 108.4002 17.0 113.0243 999.0 113.3424 17.0 114.027802 23.0 120.944901 19.0 129.019699 35.0 130.842804 19.0 131.444199 52.0 131.458694 24.0 131.470001 50.0 131.474899 26.0 131.478302 26.0 131.488907 52.0 131.498703 51.0 131.503296 57.0 131.510605 74.0 131.519394 32.0 131.523697 28.0 131.533203 17.0 131.554092 38.0 131.680405 16.0 134.102005 17.0 136.794495 18.0 143.549194 18.0 155.107605 272.0 157.013794 56.0 157.621902 19.0 158.017593 28.0 175.024597 727.0 186.338501 19.0 195.459305 17.0 233.626602 20.0 235.503403 17.0 268.162689 49.0 268.194489 18.0 270.142487 32.0 301.310608 15.0 312.15271 392.0 313.154694 38.0 321.583405 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322610 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 12.4977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:11005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322610 SCANS=1071 77.039803 45.0 79.709801 23.0 79.957497 999.0 80.965302 396.0 81.953903 67.0 82.9618 27.0 92.0504 18.0 118.030602 19.0 120.045601 61.0 131.037598 174.0 131.625595 12.0 132.045502 772.0 133.049301 113.0 146.025101 13.0 183.138199 12.0 201.113602 23.0 211.136002 10.0 211.324203 68.0 212.002502 767.0 212.747101 34.0 212.839401 16.0 212.871094 18.0 213.004593 370.0 213.998993 301.0 215.002594 50.0 215.998703 16.0 217.003006 24.0 217.145004 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322611 PEPMASS=495.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,11,12a-Trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322611 SCANS=1072 112.984398 19.0 177.0186 11.0 190.062805 18.0 218.058105 27.0 219.065903 77.0 222.961105 11.0 395.113586 18.0 397.093414 70.0 411.108795 14.0 412.117004 51.0 427.140106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322612 PEPMASS=345.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322612 SCANS=1073 67.017403 110.0 97.028 22.0 153.054703 54.0 175.039703 24.0 189.054993 12.0 190.026306 137.0 190.063095 12.0 200.047501 23.0 203.034302 82.0 205.050095 852.0 205.086502 74.0 215.071106 45.0 218.058105 62.0 233.081802 999.0 277.071686 521.0 345.060211 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322613 PEPMASS=781.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 402.1291 Da; putative annotation: N/A; putative formula: C14H27O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322613 SCANS=1074 83.042503 10.0 107.049004 66.0 119.049202 25.0 151.0383 16.0 153.054306 30.0 153.586899 10.0 163.039001 446.0 174.955597 11.0 181.050003 87.0 195.065598 467.0 214.098694 15.0 215.106201 17.0 227.107193 32.0 242.095001 27.0 243.102798 10.0 253.086395 37.0 257.118103 11.0 271.095886 13.0 285.113892 18.0 288.091797 11.0 303.123596 999.0 304.91629 12.0 369.092712 20.0 379.091095 21.0 379.139709 411.0 401.121613 60.0 658.664795 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322614 PEPMASS=557.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 378.1311 Da; putative annotation: N/A; putative formula: C19H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097031_n:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322614 SCANS=1075 57.400799 113.0 59.012299 597.0 71.012199 445.0 75.007401 232.0 78.905899 129.0 89.023102 999.0 101.023003 290.0 113.022797 153.0 117.342598 161.0 119.0336 536.0 161.045303 179.0 179.055496 372.0 179.712402 233.0 188.762405 144.0 263.611786 215.0 286.08551 429.0 289.073486 218.0 300.1008 236.0 301.10849 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322615 PEPMASS=553.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 212.0734 Da; putative annotation: N/A; putative formula: C8H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322615 SCANS=1076 53.9879 165.0 59.012402 999.0 68.196999 190.0 70.897598 165.0 71.012199 568.0 89.022903 952.0 101.022903 692.0 113.022797 447.0 119.0336 386.0 125.023598 344.0 131.895493 195.0 135.308899 182.0 140.460205 172.0 153.054092 230.0 179.054703 388.0 200.883408 188.0 270.300201 199.0 289.070312 451.0 303.81839 205.0 311.411713 230.0 323.09671 219.0 376.880615 190.0 389.16861 216.0 425.535187 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322616 PEPMASS=730.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 424.1665 Da; putative annotation: N/A; putative formula: C22H25N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SIR12a:scan:5732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322616 SCANS=1077 58.028099 21.0 74.023003 92.0 85.027702 54.0 86.023201 37.0 92.189102 20.0 99.054802 59.0 125.034401 17.0 127.049698 12.0 128.033905 350.0 141.065598 18.0 143.044907 599.0 145.028198 42.0 145.060699 30.0 146.0448 58.0 153.065506 41.0 160.005997 192.0 160.018997 12.0 166.097107 31.0 167.0448 54.0 167.081802 23.0 171.039902 10.0 171.076599 15.0 177.032196 61.0 179.0439 116.0 180.058701 11.0 181.061295 21.0 184.107697 10.0 185.055206 35.0 191.018799 35.0 192.021805 12.0 197.055801 37.0 209.029694 76.0 210.033005 24.0 210.087494 154.0 211.033295 23.0 213.0336 10.0 228.098801 12.0 242.078201 24.0 254.078003 212.0 272.088898 314.0 277.122498 16.0 288.065887 106.0 306.076508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322617 PEPMASS=654.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 445.1245 Da; putative annotation: N/A; putative formula: C20H15N9O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:4851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322617 SCANS=1078 57.032902 13.0 85.027802 241.0 90.603302 11.0 129.018005 20.0 133.013 18.0 135.043396 12.0 147.028702 26.0 179.033798 12.0 191.002396 16.0 191.018707 182.0 209.029297 999.0 282.005402 14.0 328.577209 10.0 347.501007 10.0 351.438904 11.0 459.290588 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322618 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.1206 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:14636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322618 SCANS=1079 58.004501 27.0 59.012402 631.0 61.987 248.0 70.255096 23.0 71.012398 467.0 72.432404 26.0 72.991798 86.0 74.566299 24.0 85.028198 47.0 87.007301 30.0 89.017601 60.0 89.023003 999.0 99.043701 56.0 101.023003 293.0 112.984497 87.0 113.023102 176.0 119.033699 216.0 141.191803 26.0 142.259201 30.0 146.965195 35.0 157.010696 274.0 161.0448 39.0 161.132507 144.0 164.926697 28.0 179.054794 87.0 205.122803 388.0 206.126694 47.0 208.935806 63.0 224.998703 43.0 225.925705 81.0 249.113297 499.0 250.117294 58.0 346.509705 28.0 353.367188 29.0 362.374298 29.0 362.426605 30.0 369.546814 31.0 429.174713 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322619 PEPMASS=541.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 350.0202 Da; putative annotation: N/A; putative formula: C6H14N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322619 SCANS=1080 59.012402 10.0 61.9869 76.0 71.012398 10.0 85.028099 87.0 87.007401 18.0 93.033203 33.0 111.043503 11.0 127.039101 24.0 129.974396 46.0 171.0289 12.0 191.055298 999.0 192.058807 66.0 405.101501 335.0 406.106598 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322620 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.1623 Da; putative annotation: N/A; putative formula: C14H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:7838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322620 SCANS=1081 51.252701 33.0 57.0331 79.0 59.012501 469.0 64.3946 38.0 64.995102 46.0 71.012398 413.0 78.989998 49.0 85.027901 94.0 87.422501 47.0 89.022903 640.0 92.178596 96.0 101.023102 212.0 102.257896 40.0 112.984497 141.0 113.023201 160.0 118.904198 46.0 119.033798 276.0 125.023399 49.0 142.171707 46.0 143.033707 63.0 149.095596 262.0 153.091202 144.0 161.044693 146.0 167.106796 632.0 168.110397 51.0 179.054794 288.0 225.148697 132.0 228.246994 46.0 243.160294 105.0 317.987305 47.0 405.213715 999.0 406.214203 208.0 451.218994 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322621 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 128.047 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322621 SCANS=1082 68.509201 34.0 69.1381 181.0 69.142303 150.0 96.7798 124.0 102.169403 37.0 105.033302 55.0 108.572502 34.0 109.028198 40.0 110.149101 32.0 118.410103 40.0 122.035599 100.0 123.043503 490.0 149.023407 56.0 150.031006 389.0 151.038696 999.0 151.050293 76.0 172.227798 43.0 224.048004 62.0 267.066101 132.0 282.089905 170.0 297.097595 114.0 297.243591 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322622 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 142.0268 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322622 SCANS=1083 53.832401 13.0 58.202499 13.0 59.012501 42.0 68.996597 12.0 70.597504 43.0 71.012497 75.0 71.295097 12.0 81.033203 17.0 81.467697 13.0 84.500397 12.0 85.028 21.0 87.007401 19.0 88.488098 12.0 93.033401 14.0 95.048698 25.0 95.207901 11.0 96.780701 13.0 101.889099 14.0 106.943901 14.0 108.019501 23.0 109.028 42.0 113.0224 19.0 122.035698 55.0 123.043701 359.0 125.022598 17.0 133.636093 12.0 134.035797 16.0 149.0233 61.0 150.030807 504.0 151.038696 999.0 151.048294 12.0 163.038895 17.0 169.013 19.0 177.712906 13.0 188.442307 12.0 311.131287 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322623 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 144.0423 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322623 SCANS=1084 59.0126 15.0 71.012604 11.0 71.182999 14.0 78.957802 11.0 87.007401 19.0 93.033302 12.0 95.049004 16.0 105.033302 27.0 108.0205 31.0 109.028198 27.0 121.027802 13.0 122.035599 59.0 123.043701 334.0 149.023102 42.0 150.030899 483.0 151.038696 999.0 193.049896 20.0 276.878601 11.0 313.059601 14.0 313.090698 51.0 313.239014 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322624 PEPMASS=525.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 184.1096 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322624 SCANS=1085 57.0345 79.0 58.005901 40.0 59.013901 999.0 59.016899 41.0 69.034599 110.0 71.010399 42.0 71.013901 618.0 73.029503 149.0 83.0504 29.0 85.029503 198.0 89.024597 387.0 91.458 50.0 91.463799 46.0 95.013901 48.0 95.887299 29.0 99.009102 34.0 101.0243 289.0 111.139603 31.0 113.024696 181.0 115.255898 34.0 119.0354 85.0 119.050201 42.0 125.023697 42.0 127.076897 65.0 131.034698 44.0 133.050705 74.0 133.102798 32.0 139.113007 297.0 148.166504 37.0 149.045898 57.0 151.061005 243.0 154.268906 33.0 155.072098 68.0 161.0457 77.0 165.091797 35.0 175.0616 77.0 179.056503 133.0 183.102798 912.0 185.118698 83.0 197.118805 150.0 207.103302 48.0 225.113007 218.0 244.5103 41.0 295.102997 90.0 299.336609 33.0 313.114105 432.0 326.095703 36.0 479.253113 42.0 487.211609 35.0 497.424194 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322625 PEPMASS=507.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 166.0986 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322625 SCANS=1086 59.013901 771.0 68.995697 205.0 71.013802 468.0 73.029503 130.0 81.070999 50.0 83.013702 31.0 83.050301 42.0 85.029503 149.0 87.008598 15.0 89.024399 282.0 91.4618 59.0 95.014 21.0 97.029404 32.0 98.037102 16.0 99.008904 16.0 100.933296 30.0 101.024399 211.0 112.985603 104.0 113.024399 105.0 119.034897 113.0 121.066498 18.0 121.102203 72.0 125.024597 29.0 131.034698 19.0 131.0867 15.0 133.050598 64.0 133.103104 22.0 134.037704 38.0 135.045197 237.0 143.035095 23.0 145.102402 39.0 149.045807 25.0 149.097 19.0 151.061401 297.0 151.112793 60.0 161.045395 35.0 163.113205 43.0 165.092102 999.0 167.107407 28.0 175.0616 63.0 179.035095 130.0 179.055695 88.0 179.107697 289.0 205.901794 16.0 207.102493 328.0 267.124603 19.0 295.104004 94.0 313.114197 290.0 349.489197 15.0 476.435089 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322626 PEPMASS=259.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000339 Tryptophan (delta mass: 56.0377 Da; putative annotation: N/A; putative formula: C2H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ139_neg_1:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322626 SCANS=1087 50.769501 10.0 55.029202 31.0 72.008202 57.0 72.055901 23.0 73.028503 10.0 74.023804 163.0 86.023598 17.0 97.027603 11.0 99.019203 14.0 110.035103 88.0 111.042801 29.0 112.050697 73.0 116.049698 276.0 130.065002 10.0 139.074799 11.0 142.065399 86.0 143.1185 10.0 153.091293 19.0 159.092102 149.0 171.101898 11.0 186.055695 29.0 199.087494 15.0 203.082199 999.0 215.035004 14.0 215.090897 14.0 215.128403 11.0 222.843002 11.0 228.077896 17.0 241.071396 14.0 241.108704 51.0 259.026001 16.0 259.082214 19.0 259.118408 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322627 PEPMASS=347.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-3-(2-methoxyphenyl)coumarin (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322627 SCANS=1088 132.021194 24.0 195.044693 45.0 196.051102 10.0 208.051895 21.0 223.039398 110.0 224.046494 37.0 239.0354 28.0 251.033997 70.0 252.042297 718.0 267.065796 999.0 269.045898 138.0 270.047302 21.0 278.114685 12.0 347.02301 162.0 347.097107 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322628 PEPMASS=325.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 144.0416 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322628 SCANS=1089 57.034599 141.0 59.013901 146.0 71.014503 65.0 73.031303 45.0 78.961304 25.0 79.957603 11.0 83.017403 22.0 85.030296 20.0 87.009102 23.0 89.0243 52.0 99.0438 151.0 101.024101 139.0 103.004601 19.0 113.0224 20.0 113.028702 36.0 119.035599 20.0 125.024101 69.0 131.036407 14.0 143.035599 37.0 155.065598 15.0 161.045395 132.0 163.059296 274.0 163.068893 16.0 180.520401 17.0 181.070602 999.0 223.079498 83.0 265.125488 30.0 281.080688 10.0 281.126587 21.0 325.050293 55.0 325.071808 11.0 325.11261 289.0 325.135712 155.0 325.184113 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322629 PEPMASS=505.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.1515 Da; putative annotation: N/A; putative formula: C20H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E5:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322629 SCANS=1090 52.351898 17.0 59.013199 602.0 60.499802 20.0 71.013397 468.0 75.4552 21.0 81.755402 21.0 83.044899 36.0 83.049896 693.0 83.054703 46.0 85.029297 55.0 87.008797 34.0 89.0242 899.0 91.917999 37.0 95.013901 31.0 101.0243 233.0 113.024399 202.0 119.035103 302.0 121.0298 59.0 131.035004 24.0 143.035202 42.0 150.761993 24.0 161.046402 36.0 179.055695 109.0 189.092194 999.0 203.108093 194.0 219.102707 31.0 325.144806 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322630 PEPMASS=473.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.2188 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:12961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322630 SCANS=1091 52.4198 57.0 56.747601 58.0 56.785099 61.0 57.059898 66.0 59.0131 383.0 59.014301 59.0 71.013199 309.0 71.459602 75.0 80.914597 86.0 89.024002 685.0 89.379601 75.0 98.983101 71.0 101.0242 163.0 105.039001 91.0 110.340599 75.0 112.115303 72.0 113.024399 128.0 128.895798 74.0 131.785995 80.0 143.417694 78.0 145.029495 181.0 146.366592 84.0 169.014297 98.0 195.139206 102.0 223.134094 92.0 242.057098 93.0 275.201904 288.0 293.212097 999.0 294.216095 282.0 324.106415 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322631 PEPMASS=377.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 36.6211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322631 SCANS=1092 59.012402 34.0 71.012398 22.0 89.022903 80.0 101.023102 24.0 113.022797 25.0 119.033501 43.0 121.028 14.0 143.034103 22.0 161.044907 32.0 179.055801 174.0 180.058807 13.0 197.021301 31.0 215.032806 208.0 216.035294 16.0 341.10849 999.0 342.111603 159.0 377.087097 430.0 378.089386 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322632 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:5355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322632 SCANS=1093 34.969501 999.0 36.967701 114.0 41.0019 114.0 44.9958 114.0 59.014599 266.0 71.012199 133.0 72.989304 114.0 83.011703 114.0 85.026398 114.0 88.314201 114.0 89.023499 266.0 97.028503 266.0 99.007004 114.0 101.029503 133.0 113.028397 133.0 119.034798 133.0 131.035904 114.0 143.032806 114.0 149.044601 114.0 154.002396 114.0 161.046906 400.0 179.053696 266.0 221.073593 114.0 228.951294 114.0 262.977386 114.0 292.974915 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322633 PEPMASS=311.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 180.0637 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322633 SCANS=1094 70.0299 32.0 71.0252 16.0 72.009201 14.0 95.025902 56.0 111.021202 29.0 113.036903 373.0 114.020599 252.0 131.046494 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322634 PEPMASS=305.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 173.9639 Da; putative annotation: N/A; putative formula: C5H4O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_72_EMR_04_N-27_PA_Hilic_neg-EMR_04_N-27_PA:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322634 SCANS=1095 41.997299 11.0 70.0298 22.0 95.025299 40.0 113.035202 409.0 114.019402 272.0 131.046005 999.0 244.989304 10.0 305.006989 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322635 PEPMASS=695.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 354.1111 Da; putative annotation: N/A; putative formula: C20H19ClN2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322635 SCANS=1096 54.4132 114.0 59.012501 857.0 68.182999 128.0 71.012604 950.0 80.060898 115.0 81.980904 118.0 85.028297 142.0 89.023201 999.0 101.023201 600.0 111.360497 113.0 113.023399 322.0 119.033997 342.0 125.023499 416.0 137.023102 130.0 151.039307 207.0 153.0495 120.0 161.044907 187.0 165.018707 512.0 179.055496 168.0 189.055801 133.0 190.0625 417.0 191.071503 669.0 197.813705 114.0 203.071106 202.0 205.086807 415.0 217.647797 142.0 221.065704 159.0 263.077911 140.0 311.092102 124.0 323.096313 219.0 341.102905 469.0 353.103088 234.0 356.090912 144.0 371.114594 864.0 384.982697 127.0 393.39389 124.0 428.055389 125.0 443.185486 146.0 615.45813 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322636 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322636 SCANS=1097 57.0005 15.0 59.014198 999.0 71.013603 244.0 80.964302 12.0 85.029999 31.0 89.0242 205.0 101.023102 19.0 113.0233 13.0 165.060806 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322637 PEPMASS=317.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322637 SCANS=1098 53.484699 20.0 55.759899 20.0 55.8741 21.0 58.005299 20.0 58.483398 21.0 59.013199 97.0 59.357899 23.0 71.013298 162.0 72.992699 42.0 77.718597 24.0 78.420502 25.0 88.379097 24.0 89.024101 165.0 89.702797 23.0 101.024498 55.0 113.024399 36.0 119.035004 85.0 137.093903 53.0 137.104401 999.0 146.287796 26.0 164.999207 27.0 175.054092 24.0 175.070007 22.0 179.055496 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322638 PEPMASS=669.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 488.3508 Da; putative annotation: N/A; putative formula: C31H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:2593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322638 SCANS=1099 59.013302 91.0 71.013199 98.0 73.029297 34.0 83.050102 10.0 85.028801 21.0 89.0243 118.0 101.024597 97.0 111.081596 29.0 113.024597 24.0 119.034798 18.0 125.097298 87.0 159.102295 10.0 163.061798 16.0 171.1035 16.0 173.082001 10.0 181.072205 987.0 187.098007 60.0 487.347198 999.0 488.348785 24.0 489.353485 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322639 PEPMASS=365.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_22a_NEG:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322639 SCANS=1100 99.080498 20.0 127.111801 11.0 129.091095 30.0 139.111801 11.0 155.106995 14.0 171.101807 27.0 181.122894 16.0 199.133408 126.0 201.112595 48.0 211.133606 57.0 229.144394 34.0 293.212708 22.0 311.222809 40.0 329.233307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322640 PEPMASS=411.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 220.9871 Da; putative annotation: N/A; putative formula: C9H4NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322640 SCANS=1101 59.514099 75.0 60.2682 111.0 61.0784 88.0 62.061501 79.0 63.1339 81.0 63.594002 72.0 66.165001 88.0 77.293198 74.0 79.7388 85.0 83.598396 81.0 83.918503 75.0 86.707703 84.0 93.617104 87.0 99.2043 78.0 99.531799 76.0 109.238602 94.0 112.985199 80.0 120.0728 96.0 122.454697 88.0 124.366096 80.0 144.045197 126.0 146.061203 452.0 153.236893 98.0 166.543106 79.0 173.5224 321.0 183.525803 88.0 190.051498 999.0 196.069 83.0 255.902496 78.0 301.139008 78.0 386.293488 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322641 PEPMASS=328.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.0431 Da; putative annotation: N/A; putative formula: C7H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060042:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322641 SCANS=1102 81.508003 12.0 85.029602 102.0 95.013901 80.0 99.008499 13.0 103.0037 26.0 108.045601 24.0 113.024498 999.0 131.451202 11.0 131.458298 14.0 131.476196 28.0 131.485397 34.0 131.492294 30.0 131.501602 43.0 131.512894 23.0 131.518799 20.0 131.531799 19.0 131.548401 10.0 131.552399 11.0 152.035294 217.0 157.014603 17.0 175.024796 737.0 284.123596 22.0 310.05661 325.0 311.124298 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322642 PEPMASS=338.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 163.0761 Da; putative annotation: N/A; putative formula: C6H14NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060044:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322642 SCANS=1103 85.029503 99.0 87.4543 15.0 93.539101 17.0 95.014 90.0 95.366203 20.0 97.054497 16.0 102.0662 15.0 103.003601 25.0 103.440498 16.0 107.075203 15.0 113.024498 999.0 120.8022 15.0 127.842201 16.0 131.438797 29.0 131.458206 25.0 131.462204 16.0 131.469193 46.0 131.478302 34.0 131.483505 55.0 131.491898 23.0 131.500702 36.0 131.508408 16.0 131.5186 35.0 131.534897 34.0 131.554596 17.0 131.609207 22.0 131.753204 17.0 133.124405 18.0 141.8228 16.0 147.704102 17.0 153.730698 17.0 163.039902 24.0 168.865097 18.0 173.045502 287.0 175.024704 647.0 176.232101 24.0 183.8134 16.0 190.152206 15.0 207.225098 16.0 210.077896 35.0 210.679001 16.0 222.527298 17.0 226.622192 16.0 236.849106 16.0 256.763885 16.0 320.089386 107.0 321.44101 16.0 328.631195 18.0 335.826599 17.0 338.230408 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322643 PEPMASS=331.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.1517 Da; putative annotation: N/A; putative formula: C10H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060076:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322643 SCANS=1104 80.221703 16.0 85.029602 95.0 94.710602 14.0 95.014 88.0 99.008598 18.0 103.003899 26.0 113.024498 999.0 114.027901 33.0 114.610001 12.0 123.396004 13.0 127.5261 12.0 129.019394 52.0 130.022797 19.0 131.409302 15.0 131.434998 13.0 131.442001 24.0 131.452805 23.0 131.464798 16.0 131.471497 27.0 131.483597 42.0 131.492294 47.0 131.500504 57.0 131.514694 21.0 131.526505 14.0 131.529602 13.0 131.539398 15.0 131.545502 19.0 131.548798 17.0 133.106903 13.0 143.821899 14.0 157.014297 109.0 157.123306 298.0 158.017395 71.0 163.480698 13.0 174.345398 17.0 175.024796 780.0 176.029907 14.0 178.262299 15.0 193.035599 47.0 198.1577 22.0 204.806503 17.0 251.630707 13.0 252.716705 13.0 261.1492 15.0 270.178986 81.0 272.158203 89.0 297.893188 13.0 314.169006 636.0 315.171692 80.0 319.476196 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322644 PEPMASS=736.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 379.2885 Da; putative annotation: N/A; putative formula: C19H37N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:4433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322644 SCANS=1105 179.108704 57.0 245.155594 52.0 271.134003 24.0 289.147186 40.0 295.207703 13.0 311.202606 52.0 313.217987 95.0 339.197815 199.0 357.208405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322645 PEPMASS=1431.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 1074.6498 Da; putative annotation: N/A; putative formula: C60H90N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:6237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322645 SCANS=1106 73.255997 10.0 169.714798 12.0 170.1698 10.0 179.108902 51.0 221.543304 10.0 245.155807 43.0 271.13501 13.0 279.234985 11.0 289.145813 27.0 311.2052 41.0 313.219086 93.0 339.197296 207.0 357.16449 13.0 357.208313 999.0 358.213013 39.0 370.420105 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322646 PEPMASS=1263.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 906.5213 Da; putative annotation: N/A; putative formula: C47H70N8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:8039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322646 SCANS=1107 59.064301 13.0 63.164001 12.0 70.441498 16.0 75.1045 12.0 80.561996 13.0 80.791702 11.0 90.700996 14.0 179.108902 50.0 220.0439 15.0 245.156601 51.0 271.134186 31.0 289.147003 37.0 311.165894 20.0 311.203888 51.0 313.218292 126.0 339.19751 205.0 357.208496 999.0 764.0979 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322647 PEPMASS=669.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.2072 Da; putative annotation: N/A; putative formula: C18H32O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322647 SCANS=1108 54.361599 63.0 59.014099 392.0 71.014297 182.0 89.0242 222.0 101.025101 141.0 108.501404 41.0 112.987701 55.0 113.025597 104.0 119.035896 56.0 150.920502 46.0 173.097595 91.0 181.983307 38.0 327.198486 402.0 334.229004 42.0 489.25061 999.0 503.290314 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322648 PEPMASS=292.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 182.0218 Da; putative annotation: N/A; putative formula: C3H3N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:741_1mgmL_neg:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322648 SCANS=1109 66.033897 236.0 81.033501 20.0 110.014503 12.0 110.023697 999.0 120.044998 16.0 122.023598 16.0 125.023399 36.0 137.023193 11.0 154.013702 80.0 160.076004 24.0 164.033905 10.0 204.065903 25.0 220.413498 25.0 248.056305 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322649 PEPMASS=278.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 109.8728 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC5_2:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322649 SCANS=1110 50.440102 70.0 53.433899 79.0 54.150299 70.0 54.9398 87.0 60.661701 75.0 66.762497 80.0 75.1381 90.0 79.957802 643.0 80.9655 89.0 91.014999 101.0 91.972504 118.0 91.977699 88.0 96.961502 158.0 105.035896 112.0 122.038902 126.0 123.0467 556.0 135.046402 121.0 151.041306 999.0 278.999298 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322650 PEPMASS=587.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 294.1592 Da; putative annotation: N/A; putative formula: C16H18N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322650 SCANS=1111 119.049698 16.0 129.102707 73.0 163.0401 14.0 180.065598 44.0 187.108398 22.0 249.160599 89.0 292.206909 15.0 293.149506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322651 PEPMASS=319.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of xanthosine CollisionEnergy:102040 (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_18_EMR_04_34_NG_Hilic_neg-EMR_04_34_NG:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322651 SCANS=1112 108.020302 62.0 150.565002 26.0 151.026703 999.0 283.069214 838.0 319.141815 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322652 PEPMASS=301.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 86.001 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322652 SCANS=1113 53.751301 12.0 59.012901 17.0 73.028297 10.0 75.007599 14.0 79.956398 54.0 80.964104 45.0 96.959099 18.0 97.028198 13.0 121.028603 24.0 147.001205 29.0 150.041595 28.0 163.030396 12.0 164.004501 12.0 174.997299 30.0 177.054901 15.0 193.995102 78.0 195.003296 45.0 209.018997 17.0 214.001007 54.0 215.009506 999.0 219.066193 11.0 221.014404 21.0 221.044403 32.0 221.082596 67.0 224.982697 12.0 229.025406 152.0 257.020508 20.0 257.127594 12.0 259.048187 12.0 283.062286 21.0 301.037598 33.0 301.074188 97.0 301.113403 50.0 301.166687 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322653 PEPMASS=335.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formononetin (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:7628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322653 SCANS=1114 132.022003 16.0 208.053497 11.0 223.0401 33.0 224.048203 14.0 251.035095 32.0 252.042801 999.0 267.066193 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322654 PEPMASS=321.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080454 Chrysin|5,7-dihydroxy-2-phenylchromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:7341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322654 SCANS=1115 63.023499 999.0 65.0028 470.0 69.185699 11.0 71.049896 11.0 79.0187 26.0 79.266899 10.0 80.964897 12.0 83.013702 31.0 89.002998 73.0 96.959801 21.0 101.039703 112.0 107.013901 272.0 115.055298 51.0 117.034203 15.0 118.966103 12.0 119.050301 212.0 119.058296 19.0 121.029701 21.0 139.055603 42.0 143.038803 14.0 143.050293 647.0 145.029602 235.0 146.961502 12.0 148.0168 15.0 151.003403 75.0 152.063095 20.0 153.070801 24.0 155.050095 34.0 157.066193 17.0 165.070999 100.0 167.0504 104.0 169.065903 15.0 171.082306 12.0 180.057693 48.0 181.066299 83.0 183.045105 22.0 185.061203 55.0 197.060394 20.0 208.053497 29.0 209.042603 18.0 209.061005 158.0 211.0401 48.0 225.055801 23.0 253.023407 16.0 253.050598 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322655 PEPMASS=377.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 36.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322655 SCANS=1116 59.012199 28.0 65.868301 29.0 65.8703 15.0 71.012398 18.0 89.023102 64.0 101.022797 21.0 113.0233 21.0 119.033302 41.0 143.033905 24.0 161.044601 36.0 179.055496 169.0 197.021103 28.0 215.032501 203.0 255.233704 11.0 341.108185 999.0 342.111389 54.0 377.086792 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322656 PEPMASS=629.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 301.0531 Da; putative annotation: N/A; putative formula: C7H11N9OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322656 SCANS=1117 53.4916 16.0 58.671902 16.0 64.409599 16.0 64.952202 13.0 67.050201 13.0 78.959 28.0 84.393501 16.0 84.859802 15.0 102.671997 13.0 130.051193 16.0 131.9366 16.0 134.0466 446.0 168.082794 15.0 173.518097 119.0 173.527603 138.0 192.991104 24.0 227.858398 15.0 232.059006 27.0 248.695602 16.0 249.574203 14.0 263.455505 15.0 271.912292 14.0 301.951385 19.0 328.012787 20.0 328.044189 999.0 328.4758 14.0 329.049286 75.0 350.02951 25.0 443.092896 18.0 565.800598 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322657 PEPMASS=495.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_106NEG:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322657 SCANS=1118 61.988602 56.0 65.786201 11.0 75.009003 14.0 85.0298 46.0 95.014297 40.0 96.398003 11.0 99.009201 24.0 101.7202 11.0 102.606796 11.0 113.0252 172.0 175.026199 48.0 203.713699 11.0 256.172791 108.0 345.094086 11.0 432.206207 999.0 482.117401 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322658 PEPMASS=232.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322658 SCANS=1119 61.987499 16.0 62.077999 12.0 65.002403 64.0 78.958397 244.0 79.956802 296.0 81.033897 64.0 91.0186 116.0 95.678802 10.0 96.959702 395.0 96.969398 46.0 97.081596 11.0 98.242401 11.0 99.9254 47.0 105.001198 15.0 108.021599 593.0 109.029503 999.0 110.0327 78.0 123.045097 16.0 134.865601 15.0 136.940308 16.0 147.045303 18.0 153.019302 722.0 153.055801 63.0 154.022507 28.0 165.871307 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322659 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Saccharic acid - 30.0 eV (delta mass: 144.0209 Da; putative annotation: N/A; putative formula: C9H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322659 SCANS=1120 57.033798 20.0 59.013199 13.0 71.013298 37.0 84.0215 12.0 85.029198 430.0 96.959801 14.0 129.019302 27.0 135.045502 13.0 137.024506 61.0 147.029999 55.0 173.008408 28.0 179.035095 19.0 191.019806 999.0 353.0513 51.0 353.203186 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322660 PEPMASS=233.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322660 SCANS=1121 59.013199 13.0 75.008202 104.0 87.0084 10.0 89.024002 33.0 96.9599 11.0 96.969299 26.0 117.019302 22.0 135.029907 999.0 136.033096 52.0 233.030197 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322661 PEPMASS=464.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 158.0216 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322661 SCANS=1122 58.0289 26.0 65.018402 20.0 69.033501 43.0 74.023697 180.0 76.702003 20.0 86.023903 56.0 87.055801 21.0 99.055199 140.0 101.071098 42.0 112.015701 55.0 113.023598 81.0 123.056 24.0 127.051102 21.0 128.034302 655.0 135.054901 25.0 141.066406 43.0 143.032394 51.0 143.045303 999.0 145.061401 38.0 146.045197 107.0 153.067001 73.0 160.006805 287.0 166.098099 53.0 167.045898 55.0 167.081696 47.0 171.039505 31.0 171.076401 22.0 177.033401 102.0 179.045898 213.0 181.062302 31.0 185.056396 63.0 186.404404 26.0 197.057205 46.0 210.088501 215.0 242.077393 26.0 254.0784 314.0 272.088989 341.0 288.067596 89.0 290.109894 22.0 303.293091 70.0 306.046387 15.0 306.076996 808.0 306.116913 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322662 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100611 Thymidine-5'-monophosphate|dTMP|deoxy-TMP|Deoxythymidine 5'-phosphate|Deoxythymidylic acid|Thymidylic acid|Thymidylate (delta mass: 246.1219 Da; putative annotation: N/A; putative formula: C12H25O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322662 SCANS=1123 65.166603 67.0 68.264801 67.0 72.2845 68.0 78.958 999.0 96.968399 279.0 109.080498 64.0 125.034798 441.0 128.034698 66.0 130.317902 77.0 155.952606 68.0 176.995193 213.0 187.387405 69.0 195.0056 719.0 261.571594 69.0 299.033997 329.0 321.049408 891.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322663 PEPMASS=352.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322663 SCANS=1124 50.002899 55.0 51.823299 48.0 51.862202 47.0 63.791199 56.0 63.961899 106.0 64.567497 45.0 64.969803 233.0 66.6231 49.0 68.7285 55.0 72.762001 50.0 79.073097 47.0 86.5186 53.0 91.967102 61.0 94.064201 59.0 141.001495 965.0 143.354904 49.0 146.0121 57.0 164.074799 117.0 198.059204 905.0 205.579605 61.0 212.007095 86.0 240.106293 470.0 258.116791 78.0 284.0961 999.0 321.475891 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322664 PEPMASS=499.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU055153 4,4'-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol (delta mass: 250.0299 Da; putative annotation: N/A; putative formula: C12H10O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:6122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322664 SCANS=1125 66.646004 24.0 79.9571 180.0 84.8246 19.0 95.014 29.0 104.128197 18.0 108.021698 999.0 155.988998 100.0 184.053101 59.0 185.061096 37.0 236.495407 23.0 249.022705 448.0 258.053894 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322665 PEPMASS=497.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 342.0462 Da; putative annotation: N/A; putative formula: C12H6N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_500:scan:7004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322665 SCANS=1126 54.034199 14.0 64.006104 65.0 65.014 32.0 65.998001 999.0 79.0299 382.0 87.056099 29.0 91.018799 92.0 97.0168 49.0 109.004402 19.0 110.012199 27.0 123.020103 11.0 125.035599 124.0 140.022797 153.0 155.046295 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322666 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322666 SCANS=1127 50.2621 158.0 57.067501 134.0 59.0121 999.0 71.0121 820.0 72.709297 162.0 75.309502 146.0 85.158798 149.0 89.022697 947.0 91.524399 150.0 101.022797 281.0 109.028 723.0 113.023102 231.0 119.033401 269.0 173.044495 272.0 175.862793 182.0 179.055099 221.0 301.707489 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322667 PEPMASS=549.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 208.1091 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322667 SCANS=1128 55.017601 13.0 58.907501 12.0 59.009399 30.0 59.012501 999.0 59.015598 24.0 71.012398 339.0 72.991402 43.0 73.028198 80.0 74.747498 15.0 75.007103 17.0 83.012299 73.0 85.028099 81.0 87.007202 18.0 89.022903 589.0 91.800499 20.0 95.012497 22.0 101.023003 476.0 102.136902 15.0 111.593498 14.0 113.023003 258.0 116.927002 16.0 119.0336 228.0 123.043404 22.0 125.022903 18.0 131.033707 36.0 137.023102 65.0 143.034103 26.0 149.044006 20.0 154.617004 16.0 161.023102 35.0 161.044006 24.0 163.111603 71.0 175.809204 16.0 179.033997 26.0 179.054703 39.0 193.049805 26.0 193.091705 16.0 197.044296 20.0 207.065201 16.0 207.102005 226.0 221.064697 27.0 225.112595 54.0 310.426697 16.0 369.156586 90.0 387.11441 20.0 387.165588 580.0 408.903503 17.0 423.166504 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322668 PEPMASS=420.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322668 SCANS=1129 51.545502 13.0 60.992699 18.0 63.961899 712.0 64.772598 12.0 64.969803 271.0 76.001404 12.0 79.0187 13.0 79.413597 12.0 79.957199 44.0 103.919899 13.0 112.985603 42.0 130.155304 14.0 138.172195 12.0 139.993698 69.0 141.001404 940.0 153.197693 13.0 155.312195 13.0 155.988602 21.0 164.074799 589.0 166.880707 13.0 176.145706 11.0 198.059204 999.0 207.525299 56.0 212.075806 12.0 240.106293 560.0 258.117004 85.0 276.127106 23.0 281.904602 13.0 284.095886 267.0 301.565613 27.0 336.411499 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322669 PEPMASS=301.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 168.0032 Da; putative annotation: N/A; putative formula: C3N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322669 SCANS=1130 71.013397 179.0 72.992699 46.0 73.029404 16.0 76.102097 12.0 87.008499 16.0 89.0242 28.0 101.024399 99.0 103.7295 11.0 107.421997 11.0 113.974998 11.0 115.003601 559.0 133.014297 999.0 145.014099 186.0 166.996094 52.0 181.3517 12.0 195.169403 11.0 301.018311 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322670 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322670 SCANS=1131 74.023598 20.0 116.070602 12.0 143.898102 17.0 144.044495 999.0 159.893295 15.0 188.034607 82.0 188.0923 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322671 PEPMASS=596.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 255.2196 Da; putative annotation: N/A; putative formula: C15H29NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:4689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322671 SCANS=1132 59.013802 955.0 71.013802 838.0 73.029602 196.0 75.226097 43.0 85.029602 105.0 87.0084 49.0 89.024399 999.0 95.014 54.0 96.157303 42.0 97.029602 51.0 101.024399 898.0 107.155098 45.0 112.986 45.0 113.024498 412.0 119.035004 530.0 125.0243 144.0 131.035294 112.0 143.0354 166.0 161.045502 397.0 179.056396 432.0 184.458893 49.0 199.171097 91.0 221.066406 357.0 240.197098 59.0 245.066193 45.0 263.077209 109.0 272.222992 710.0 287.087891 49.0 354.23819 50.0 434.276306 501.0 504.196503 63.0 596.332581 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322672 PEPMASS=153.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-nonster-Brachy-4-429_IR02_038:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322672 SCANS=1133 58.175499 14.0 62.397499 15.0 67.0298 99.0 79.0299 16.0 81.045601 252.0 84.450401 19.0 97.040703 55.0 103.586998 16.0 107.025398 17.0 117.032402 16.0 121.564003 17.0 123.020302 29.0 125.035698 999.0 153.030304 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322673 PEPMASS=341.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.9633 Da; putative annotation: N/A; putative formula: C5H6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run947:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322673 SCANS=1134 50.273399 11.0 55.0182 15.0 57.033798 21.0 58.005402 125.0 59.013199 831.0 65.299301 14.0 71.013397 973.0 72.992699 122.0 73.029099 23.0 83.013397 30.0 85.029297 164.0 87.008499 85.0 89.0242 999.0 95.013702 64.0 101.024498 363.0 101.948097 16.0 113.024498 272.0 119.035103 302.0 131.034698 46.0 143.035202 87.0 149.046402 30.0 161.045593 118.0 179.040497 24.0 179.056198 465.0 306.399414 16.0 315.921112 17.0 316.366394 16.0 341.1091 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322674 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0469 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060128:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322674 SCANS=1135 81.329597 17.0 84.872002 19.0 85.029503 97.0 85.1157 15.0 87.442802 16.0 91.349098 17.0 94.582603 16.0 95.013802 77.0 97.431801 16.0 99.698402 16.0 103.0037 29.0 105.098099 17.0 109.512199 17.0 109.627998 16.0 113.0243 999.0 117.400803 16.0 119.050003 279.0 119.2705 15.0 122.118202 17.0 125.896103 16.0 131.429306 18.0 131.450699 18.0 131.455994 23.0 131.474503 29.0 131.478104 29.0 131.488297 32.0 131.499893 69.0 131.510101 59.0 131.516403 54.0 131.524399 20.0 131.534393 41.0 131.5513 28.0 131.577698 19.0 148.040207 52.0 150.730392 19.0 152.843399 17.0 157.013397 19.0 163.039597 808.0 170.922897 17.0 175.024399 787.0 190.199707 17.0 193.034698 110.0 202.365799 15.0 212.167801 15.0 220.535904 17.0 231.096298 15.0 258.48349 15.0 266.07019 17.0 285.75119 15.0 321.059509 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322675 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 270.1473 Da; putative annotation: N/A; putative formula: C15H26S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322675 SCANS=1136 54.450298 138.0 59.012501 680.0 62.463001 121.0 63.201401 101.0 71.012398 514.0 85.027802 135.0 89.023201 999.0 101.023102 360.0 113.022903 172.0 119.0336 290.0 131.070007 683.0 136.749496 151.0 169.020294 150.0 178.518295 142.0 179.055405 224.0 241.145096 473.0 403.196808 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322676 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 170.1352 Da; putative annotation: N/A; putative formula: C9H19N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322676 SCANS=1137 57.033699 125.0 57.0341 175.0 57.0345 146.0 59.013401 115.0 71.012604 245.0 71.013199 415.0 71.013702 536.0 71.014297 411.0 71.0149 235.0 72.992203 131.0 72.992798 192.0 72.993401 176.0 75.007202 257.0 75.007797 509.0 75.0084 769.0 75.009102 736.0 75.009697 461.0 75.0103 205.0 85.028 348.0 85.028702 626.0 85.029503 870.0 85.030197 740.0 85.030998 445.0 85.0317 170.0 87.008598 132.0 87.0093 123.0 95.012299 115.0 95.013199 195.0 95.014 241.0 95.0149 181.0 99.008499 152.0 99.009399 162.0 113.022102 379.0 113.023201 703.0 113.0243 999.0 113.025497 865.0 113.026604 523.0 113.027802 210.0 169.117996 139.0 169.120102 363.0 169.122192 606.0 169.124298 720.0 169.126404 519.0 169.128494 286.0 345.180206 258.0 345.18631 482.0 345.192413 711.0 345.198486 682.0 345.204498 430.0 345.210602 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322677 PEPMASS=403.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 222.0733 Da; putative annotation: N/A; putative formula: C12H16P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_posneg:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322677 SCANS=1138 69.008499 22.0 69.008797 45.0 69.009003 69.0 69.0093 69.0 69.009598 44.0 69.009804 20.0 83.024002 11.0 83.024399 31.0 83.024696 53.0 83.025101 69.0 83.025497 54.0 83.025803 31.0 96.019302 17.0 96.019798 35.0 96.020203 54.0 96.020699 55.0 96.021103 35.0 96.0215 17.0 110.0354 16.0 110.035896 23.0 110.036499 20.0 110.037003 12.0 122.023201 13.0 122.023804 13.0 138.028503 26.0 138.029297 85.0 138.029999 159.0 138.030807 230.0 138.031601 204.0 138.032303 125.0 138.033096 52.0 138.033905 13.0 141.019104 10.0 141.019897 11.0 181.029907 13.0 181.031006 18.0 181.032196 35.0 181.033295 123.0 181.0345 397.0 181.035599 719.0 181.036804 999.0 181.037903 846.0 181.039093 511.0 181.040298 201.0 181.041397 55.0 181.042603 20.0 181.043701 17.0 220.975098 12.0 220.9767 16.0 220.978302 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322678 PEPMASS=354.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322678 SCANS=1139 54.604599 16.0 63.594101 20.0 68.145897 17.0 68.748596 16.0 69.649101 15.0 70.3209 17.0 80.049599 28.0 82.7164 16.0 91.1408 17.0 96.044502 83.0 103.041702 25.0 104.0495 73.0 106.0289 302.0 118.029198 25.0 120.044502 63.0 134.9151 26.0 142.089798 18.0 144.675507 18.0 146.023895 33.0 147.031693 74.0 148.039597 925.0 149.524399 18.0 171.987396 19.0 172.039993 38.0 174.019104 90.0 181.176102 18.0 188.263397 24.0 191.021896 94.0 192.029694 999.0 216.030106 77.0 217.884201 38.0 217.891602 33.0 220.395798 20.0 234.040405 20.0 320.895996 19.0 346.698486 19.0 348.074188 19.0 354.083313 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322679 PEPMASS=450.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322679 SCANS=1140 71.013603 16.0 92.061096 11.0 92.066803 11.0 115.003601 168.0 134.046906 106.0 206.048492 11.0 206.068298 437.0 250.057495 63.0 254.029694 70.0 266.089691 37.0 272.040405 280.0 382.100311 999.0 404.081696 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322680 PEPMASS=359.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 144.0542 Da; putative annotation: N/A; putative formula: C6H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_86NEG:scan:4446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322680 SCANS=1141 85.029701 18.0 113.024696 23.0 116.970596 11.0 147.002899 102.0 164.005707 17.0 174.997803 40.0 195.004196 47.0 215.010895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322681 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-Inositol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_F6_F12:scan:3722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322681 SCANS=1142 71.013496 16.0 83.013603 17.0 85.029198 52.0 87.008499 237.0 89.024002 12.0 97.029099 23.0 99.008499 64.0 101.024101 25.0 113.024002 14.0 117.018997 59.0 125.0242 41.0 141.018402 28.0 159.029495 23.0 161.045197 237.0 173.461502 13.0 177.040207 21.0 179.055695 999.0 179.063705 16.0 179.069504 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322682 PEPMASS=152.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 44.0045 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:2927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322682 SCANS=1143 63.9618 65.0 63.962299 50.0 67.029198 79.0 67.0298 102.0 67.030296 79.0 78.985703 61.0 85.028503 65.0 85.029297 88.0 85.029999 72.0 95.0131 83.0 95.013901 101.0 95.014801 71.0 108.018799 111.0 108.019798 308.0 108.020897 522.0 108.022003 651.0 108.023003 485.0 108.024101 274.0 108.0252 81.0 108.042198 118.0 108.043297 369.0 108.044296 692.0 108.045403 999.0 108.046501 892.0 108.047501 543.0 108.048599 222.0 108.049698 49.0 109.015602 52.0 109.016701 75.0 109.0177 64.0 110.033096 130.0 110.034103 308.0 110.035202 501.0 110.036301 560.0 110.037399 384.0 110.038498 201.0 110.039597 56.0 123.007599 54.0 123.008904 71.0 123.010201 57.0 137.017395 54.0 137.018906 91.0 137.020401 104.0 137.022003 72.0 152.031204 156.0 152.033005 325.0 152.034805 501.0 152.036499 486.0 152.0383 307.0 152.0401 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322683 PEPMASS=397.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 56.0254 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:13393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322683 SCANS=1144 59.014 999.0 71.014099 674.0 73.029503 256.0 78.266998 154.0 79.571999 161.0 85.0299 200.0 87.009102 567.0 89.024803 424.0 97.0298 291.0 101.024498 701.0 113.025299 205.0 119.036797 167.0 120.627701 166.0 125.024498 717.0 143.0354 233.0 179.056396 204.0 215.5849 165.0 235.082901 769.0 287.07901 264.0 305.090088 210.0 397.009491 199.0 397.13739 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322684 PEPMASS=340.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 111.9828 Da; putative annotation: N/A; putative formula: C3HN2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322684 SCANS=1145 78.959396 572.0 80.965698 336.0 96.970901 508.0 110.9767 455.0 138.981796 245.0 211.004105 478.0 229.009705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322685 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.136 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B1:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322685 SCANS=1146 54.223301 99.0 56.3013 95.0 57.0952 97.0 59.013199 598.0 59.574799 98.0 71.013298 393.0 79.709602 109.0 85.028801 119.0 89.024101 999.0 101.024597 223.0 102.563904 126.0 113.0242 147.0 119.035004 409.0 125.097298 448.0 153.091705 168.0 169.086594 261.0 179.056396 538.0 187.097397 309.0 195.1539 128.0 251.130005 143.0 261.134613 310.0 309.412201 139.0 356.943512 133.0 431.195892 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322686 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 82.0707 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project11_P1_A_Blank01_Neg_24May18_Lola-WCSH7804:scan:3902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322686 SCANS=1147 170.873795 33.0 171.762802 103.0 189.178696 45.0 229.094498 999.0 239.363403 50.0 243.061005 200.0 249.039795 29.0 251.262802 63.0 255.599899 52.0 265.184204 83.0 266.271393 72.0 267.194092 165.0 293.378601 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322687 PEPMASS=224.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 45.0373 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322687 SCANS=1148 59.012798 860.0 71.012802 516.0 77.911499 82.0 89.023399 999.0 90.757202 80.0 101.023399 261.0 101.715599 85.0 109.015999 81.0 112.853996 76.0 113.023598 192.0 119.033997 152.0 153.631897 92.0 154.123093 157.0 165.018997 196.0 167.078796 87.0 179.055206 636.0 181.049194 142.0 181.077499 641.0 181.106598 767.0 207.101898 88.0 220.656403 143.0 220.677505 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322688 PEPMASS=225.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 45.9479 Da; putative annotation: N/A; putative formula: H-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322688 SCANS=1149 59.012798 714.0 71.012901 453.0 72.992302 13.0 73.028397 12.0 82.028702 20.0 85.028397 22.0 87.007896 28.0 89.023499 999.0 93.033699 73.0 95.012497 14.0 95.060501 92.0 97.028503 15.0 101.023598 193.0 109.028702 11.0 109.076202 21.0 110.023804 33.0 112.039803 16.0 113.023499 194.0 119.033997 212.0 127.050697 14.0 128.034195 38.0 129.038101 33.0 131.034195 25.0 137.023804 178.0 137.035004 16.0 137.060303 14.0 143.034302 33.0 149.0448 21.0 153.018402 17.0 153.066803 25.0 161.044998 48.0 163.002899 30.0 163.087006 16.0 165.067001 16.0 179.055496 261.0 181.013596 224.0 181.049805 12.0 181.071304 34.0 181.097397 181.0 206.993805 14.0 207.125305 18.0 225.004105 56.0 225.060303 83.0 225.088196 131.0 225.114502 13.0 225.127502 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322689 PEPMASS=162.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxybenzonitrile (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322689 SCANS=1150 50.002899 22.0 50.003101 32.0 50.0033 28.0 50.003399 17.0 64.018898 13.0 77.964798 28.0 77.965103 53.0 77.965401 77.0 77.965698 69.0 77.966103 43.0 77.9664 18.0 82.028702 22.0 82.028999 73.0 82.029404 148.0 82.029701 226.0 82.030098 222.0 82.030403 141.0 82.0308 66.0 82.031097 18.0 90.033302 14.0 90.033699 49.0 90.034103 152.0 90.0345 268.0 90.035004 362.0 90.0354 295.0 90.035797 176.0 90.036201 64.0 90.036598 17.0 91.018799 14.0 92.013901 16.0 92.014297 20.0 92.014801 14.0 118.026001 16.0 118.026604 23.0 118.027298 30.0 118.027901 95.0 118.028503 328.0 118.029099 657.0 118.029701 999.0 118.030296 968.0 118.030899 616.0 118.031502 289.0 118.032097 82.0 118.0327 27.0 118.033302 22.0 119.0326 15.0 119.033203 21.0 119.033798 17.0 161.987 16.0 162.020203 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322690 PEPMASS=611.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.0498 Da; putative annotation: N/A; putative formula: C25H20O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322690 SCANS=1151 55.6703 128.0 59.014 691.0 69.034599 223.0 71.013802 703.0 75.316597 133.0 83.071999 142.0 84.362198 137.0 85.0299 143.0 89.024597 999.0 97.975098 116.0 98.115898 147.0 101.024399 383.0 109.901604 122.0 113.024696 243.0 119.035202 379.0 125.024399 253.0 156.235001 138.0 161.0457 190.0 172.054398 155.0 175.596893 136.0 179.050598 271.0 390.3526 143.0 496.006989 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322691 PEPMASS=443.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 101.9702 Da; putative annotation: N/A; putative formula: CH-2N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322691 SCANS=1152 57.0345 375.0 57.862301 161.0 59.013901 772.0 60.974998 207.0 69.034599 280.0 71.013802 918.0 76.9701 603.0 83.013901 225.0 85.029701 466.0 89.024696 681.0 94.980797 509.0 97.029701 617.0 101.024597 611.0 113.0242 429.0 118.980698 999.0 119.017403 539.0 119.035202 455.0 125.024498 400.0 143.035095 916.0 154.947006 357.0 179.050797 506.0 198.976593 204.0 213.122406 682.0 263.023285 264.0 304.805603 487.0 304.84549 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322692 PEPMASS=285.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 154.0351 Da; putative annotation: N/A; putative formula: C2H2N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:5090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322692 SCANS=1153 70.027901 17.0 71.023201 13.0 95.023399 91.0 111.018501 16.0 113.033997 468.0 114.017998 207.0 131.044693 999.0 285.081696 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322693 PEPMASS=360.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 181.074 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322693 SCANS=1154 59.0135 146.0 63.736401 36.0 69.348297 40.0 71.013603 130.0 72.842003 32.0 89.024399 304.0 101.024803 77.0 108.911102 34.0 113.0243 45.0 119.035202 103.0 153.906799 38.0 163.040298 81.0 163.812698 41.0 168.042206 41.0 180.066498 999.0 299.076294 36.0 360.212708 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322694 PEPMASS=521.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 180.0181 Da; putative annotation: N/A; putative formula: C8H8N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322694 SCANS=1155 51.121601 42.0 59.010101 47.0 59.012501 470.0 65.464302 53.0 71.012497 421.0 85.027901 184.0 89.023003 999.0 89.361099 58.0 91.797699 259.0 91.803802 86.0 96.920601 73.0 96.967903 132.0 101.023102 547.0 102.307503 62.0 110.974197 79.0 113.022903 426.0 119.033798 513.0 125.023201 85.0 131.033005 77.0 143.033905 148.0 161.044495 176.0 170.567596 65.0 179.055099 238.0 208.824402 58.0 221.065994 571.0 323.097412 265.0 383.11969 97.0 485.152405 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322695 PEPMASS=517.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 259.1547 Da; putative annotation: N/A; putative formula: C12H17N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Hilic_Neg:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322695 SCANS=1156 70.597298 47.0 79.273697 45.0 93.651802 45.0 112.984802 195.0 144.044495 238.0 147.2901 62.0 147.298706 112.0 147.308502 181.0 147.318893 161.0 147.327393 86.0 147.337494 50.0 159.031693 62.0 170.060196 174.0 173.400208 141.0 173.409805 230.0 189.037903 51.0 223.820694 54.0 240.138397 143.0 241.146194 90.0 258.148407 999.0 297.242889 61.0 381.2276 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322696 PEPMASS=537.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 368.1106 Da; putative annotation: N/A; putative formula: C17H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322696 SCANS=1157 59.012501 92.0 68.996696 62.0 69.033203 43.0 70.227898 28.0 71.012398 67.0 81.033401 14.0 89.023003 31.0 93.033203 21.0 95.049103 33.0 96.780701 14.0 99.007301 15.0 101.022903 45.0 105.033302 41.0 108.020203 31.0 109.028397 11.0 113.023003 23.0 119.033401 15.0 121.028198 56.0 122.035797 91.0 123.043701 466.0 125.022499 11.0 133.028702 14.0 135.0439 13.0 137.022507 18.0 149.022995 83.0 150.030899 226.0 151.038696 999.0 179.054794 11.0 223.060104 111.0 357.098389 24.0 375.111115 10.0 537.167419 36.0 537.25708 45.0 537.326416 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322697 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 282.0739 Da; putative annotation: N/A; putative formula: C13H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322697 SCANS=1158 59.0103 14.0 59.013199 255.0 61.987701 100.0 65.0028 13.0 71.013298 35.0 81.034203 53.0 83.013496 47.0 85.029099 16.0 93.034401 48.0 95.0131 10.0 95.049797 14.0 107.013901 10.0 123.045197 574.0 125.0243 96.0 135.009201 10.0 135.045303 27.0 137.024399 37.0 149.024506 22.0 151.003693 28.0 151.0401 17.0 161.044998 11.0 163.040298 13.0 167.034897 999.0 175.003494 23.0 179.034607 26.0 181.050293 18.0 191.035004 182.0 191.055801 54.0 209.044907 59.0 213.149597 22.0 239.056107 12.0 281.067108 12.0 285.036285 13.0 296.027893 12.0 297.032288 12.0 449.109406 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322698 PEPMASS=547.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 206.1288 Da; putative annotation: N/A; putative formula: C9H14N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097066_n:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322698 SCANS=1159 59.012402 999.0 71.012199 850.0 75.026199 178.0 79.372002 210.0 79.778999 221.0 85.064201 259.0 86.538101 236.0 89.022903 732.0 101.022903 826.0 113.022697 785.0 119.0336 441.0 135.383804 258.0 152.081894 253.0 155.8862 213.0 157.0867 503.0 165.054993 445.0 205.123795 289.0 316.059204 214.0 385.184204 262.0 409.660095 259.0 547.242615 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322699 PEPMASS=866.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 504.1744 Da; putative annotation: N/A; putative formula: C24H28N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322699 SCANS=1160 78.922501 21.0 78.959099 999.0 78.994598 11.0 96.969704 53.0 150.042603 20.0 211.001602 155.0 215.4133 19.0 362.0513 914.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322700 PEPMASS=489.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 230.0155 Da; putative annotation: N/A; putative formula: C19H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322700 SCANS=1161 78.958397 33.0 96.968803 302.0 138.978897 56.0 168.992004 40.0 198.999802 45.0 229.012207 344.0 241.0112 18.0 259.0224 999.0 489.038605 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322701 PEPMASS=434.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 175.0094 Da; putative annotation: N/A; putative formula: C9H5NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322701 SCANS=1162 78.957001 31.0 96.970901 197.0 138.981995 17.0 156.032196 20.0 168.993301 38.0 174.044296 184.0 199.006302 87.0 258.194305 13.0 259.026886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322702 PEPMASS=421.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 230.0555 Da; putative annotation: N/A; putative formula: C17H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322702 SCANS=1163 78.957802 18.0 85.028297 97.0 87.007599 174.0 96.968498 12.0 111.007698 999.0 112.010902 56.0 129.018295 84.0 130.997406 23.0 142.965195 11.0 154.997696 10.0 173.008408 103.0 184.976303 15.0 191.019104 950.0 192.0224 67.0 193.023697 12.0 201.007401 10.0 202.987305 11.0 212.971298 17.0 230.982101 52.0 241.012497 10.0 254.981796 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322703 PEPMASS=485.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine (delta mass: 243.0844 Da; putative annotation: N/A; putative formula: C11H18NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322703 SCANS=1164 67.028702 12.0 69.009499 16.0 78.957397 19.0 81.044197 45.0 91.028702 36.0 109.039299 999.0 110.034599 141.0 134.0457 10.0 152.045105 150.0 158.924103 16.0 242.077698 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322704 PEPMASS=423.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:5986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322704 SCANS=1165 58.005901 63.0 59.013599 571.0 71.013702 579.0 72.992996 100.0 80.916603 35.0 85.029602 74.0 89.0242 457.0 99.176903 25.0 101.0242 199.0 109.942902 27.0 113.024399 161.0 119.034897 181.0 134.763901 25.0 135.945099 102.0 143.034698 85.0 145.627106 26.0 161.045303 106.0 179.056198 422.0 218.290298 27.0 218.311493 47.0 313.690308 27.0 341.10849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322705 PEPMASS=579.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of avicularin (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:9307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322705 SCANS=1166 173.529999 11.0 173.548706 37.0 178.998398 12.0 255.029007 14.0 271.023987 24.0 300.027008 277.0 301.034485 662.0 302.037811 44.0 415.066406 33.0 433.076599 999.0 434.080109 89.0 459.055603 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322706 PEPMASS=1313.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 634.3719 Da; putative annotation: N/A; putative formula: C35H54O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:10529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322706 SCANS=1167 437.306885 17.0 455.315613 67.0 499.308014 12.0 517.316223 249.0 518.317322 26.0 559.326782 48.0 679.369385 999.0 680.371887 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322707 PEPMASS=601.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322707 SCANS=1168 78.958298 259.0 94.924301 15.0 95.975304 26.0 96.921303 45.0 96.968803 999.0 96.976303 19.0 138.979294 36.0 149.724594 10.0 168.990295 25.0 173.528198 22.0 173.546707 141.0 199.0009 27.0 259.02179 529.0 259.067688 13.0 260.027496 19.0 317.055115 33.0 503.161499 12.0 601.140686 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322708 PEPMASS=263.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 132.0531 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Medicago-4-449-4c-R_IR02__089:scan:4964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322708 SCANS=1169 70.028397 23.0 71.023598 10.0 72.007599 19.0 95.023697 26.0 111.0187 15.0 113.034203 223.0 114.018204 165.0 131.044907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322709 PEPMASS=258.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 79.9476 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_23:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322709 SCANS=1170 96.959 50.0 112.984497 16.0 135.044006 206.0 154.991394 40.0 174.997696 40.0 178.995102 17.0 179.033798 999.0 180.037399 61.0 192.9888 12.0 215.000504 13.0 230.985397 11.0 238.990494 15.0 258.991211 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322710 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 176.0837 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A3_184:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322710 SCANS=1171 60.952 27.0 71.976097 25.0 80.209297 26.0 84.417198 31.0 91.892097 39.0 108.021004 38.0 109.029503 76.0 122.037399 74.0 123.044899 335.0 150.031998 104.0 151.027405 37.0 151.039703 999.0 155.1828 32.0 174.136093 35.0 181.050705 208.0 187.039093 37.0 207.799896 33.0 225.511002 30.0 297.113708 169.0 318.256409 35.0 345.131805 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322711 PEPMASS=555.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 284.0992 Da; putative annotation: N/A; putative formula: C9H16N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3210:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322711 SCANS=1172 124.015297 31.0 149.998993 28.0 152.013107 59.0 181.062607 12.0 238.068497 19.0 253.074203 20.0 256.067688 37.0 270.904694 17.0 270.975006 26.0 271.098602 999.0 282.652008 11.0 283.099792 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322712 PEPMASS=799.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bonactin (delta mass: 400.2436 Da; putative annotation: N/A; putative formula: C25H36O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_3180:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322712 SCANS=1173 95.0868 21.0 97.066101 12.0 135.117004 12.0 157.125305 28.0 171.138901 178.0 183.102707 121.0 197.118607 25.0 201.113205 108.0 215.129395 749.0 399.239685 999.0 400.239288 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322713 PEPMASS=525.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 332.2356 Da; putative annotation: N/A; putative formula: C21H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:5542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322713 SCANS=1174 58.3657 24.0 59.0135 62.0 59.7169 15.0 66.472099 13.0 66.734596 14.0 71.013702 50.0 72.850502 13.0 72.992996 154.0 73.029503 18.0 75.008904 19.0 85.029404 26.0 89.024399 95.0 89.981003 14.0 99.334297 15.0 101.024399 57.0 103.003799 99.0 113.024498 189.0 127.740303 14.0 129.018997 25.0 131.034897 105.0 133.014603 31.0 149.045502 22.0 157.014206 19.0 163.025101 34.0 175.024796 36.0 182.454102 15.0 193.020599 14.0 193.0354 999.0 353.533203 17.0 454.037994 17.0 525.271118 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322714 PEPMASS=509.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 316.2405 Da; putative annotation: N/A; putative formula: C21H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:6623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322714 SCANS=1175 56.588501 28.0 59.013699 55.0 71.013802 42.0 72.992996 144.0 73.029198 28.0 85.029602 29.0 89.024399 102.0 101.024399 41.0 103.0037 120.0 113.024498 181.0 129.019394 20.0 131.035004 91.0 133.014297 31.0 157.013901 28.0 163.024994 20.0 175.024704 43.0 193.0354 999.0 509.197296 12.0 509.276001 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322715 PEPMASS=1009.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 536.1275 Da; putative annotation: N/A; putative formula: C21H20N12O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_4_6_2:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322715 SCANS=1176 83.861702 93.0 91.902298 211.0 97.036697 75.0 121.745697 86.0 160.442398 92.0 209.548004 87.0 209.962997 85.0 265.493591 89.0 282.114685 160.0 285.100098 203.0 347.718109 102.0 411.348389 87.0 445.167389 839.0 473.195709 999.0 535.157288 89.0 904.853516 99.0 950.698486 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322716 PEPMASS=394.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Omeprazole 4-desmethylthioether (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_24NEG:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322716 SCANS=1177 124.0075 18.0 162.997406 92.0 164.005402 69.0 166.033905 16.0 173.4729 22.0 178.020905 66.0 179.0289 297.0 265.086792 38.0 280.109589 46.0 299.074097 48.0 314.097992 999.0 314.140808 100.0 394.05481 90.0 394.098999 48.0 394.155396 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322717 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 200.1148 Da; putative annotation: N/A; putative formula: C11H21O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322717 SCANS=1178 143.034103 21.0 148.751007 14.0 159.028702 37.0 161.030502 13.0 161.044296 290.0 173.536606 72.0 173.555496 15.0 179.054306 18.0 181.086502 10.0 315.107208 65.0 317.158905 999.0 318.162994 56.0 343.137085 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322718 PEPMASS=414.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 221.0616 Da; putative annotation: N/A; putative formula: C10H11N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322718 SCANS=1179 57.034401 27.0 58.005901 13.0 59.013699 387.0 71.013901 417.0 72.993202 559.0 73.029503 125.0 73.996597 10.0 75.008797 190.0 83.013901 28.0 85.029602 271.0 86.001099 11.0 87.008797 158.0 89.024498 109.0 95.013901 48.0 99.008797 59.0 101.024498 184.0 103.003799 120.0 113.024498 455.0 114.027603 16.0 115.003799 31.0 116.011597 90.0 129.019501 41.0 131.035202 81.0 133.014496 65.0 145.014496 16.0 157.014297 25.0 163.024994 66.0 169.051407 13.0 175.025101 52.0 191.020905 16.0 193.035599 267.0 194.038895 16.0 199.134705 13.0 207.0392 34.0 414.096985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322719 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 116.0626 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322719 SCANS=1180 55.0784 13.0 58.004601 18.0 59.012402 783.0 61.564899 11.0 63.400002 13.0 68.792297 12.0 69.033096 24.0 71.012398 745.0 72.991699 19.0 73.028099 88.0 78.766197 12.0 81.033302 49.0 83.012497 38.0 85.028099 124.0 87.007401 51.0 89.023003 999.0 95.012299 62.0 97.028099 53.0 99.0075 43.0 101.023003 834.0 111.007301 21.0 113.023102 417.0 119.033699 467.0 125.023201 387.0 131.033798 113.0 133.064697 320.0 139.039001 20.0 141.018204 14.0 143.033707 108.0 146.936905 13.0 146.960098 16.0 149.044907 21.0 159.029007 14.0 161.023697 13.0 161.044495 151.0 174.955505 87.0 179.055603 88.0 203.056595 18.0 221.066498 170.0 245.066101 43.0 263.077606 45.0 273.979309 11.0 278.115112 13.0 321.904297 13.0 323.098114 68.0 345.550995 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322720 PEPMASS=567.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 388.1496 Da; putative annotation: N/A; putative formula: C17H20N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322720 SCANS=1181 51.101799 156.0 52.873901 180.0 56.068802 155.0 59.012501 999.0 69.033203 254.0 71.012299 727.0 80.190399 168.0 83.595398 226.0 87.007202 710.0 87.012398 200.0 89.023003 922.0 97.213402 189.0 99.420502 200.0 101.023399 227.0 110.895699 188.0 113.022797 211.0 156.528107 192.0 157.410797 211.0 246.5737 281.0 247.055099 204.0 304.24411 198.0 333.902008 241.0 339.087006 231.0 354.112915 238.0 369.134003 868.0 381.137695 337.0 405.160187 373.0 501.560699 198.0 544.991516 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322721 PEPMASS=630.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 307.0834 Da; putative annotation: N/A; putative formula: C12H14N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322721 SCANS=1182 78.957298 661.0 96.967903 467.0 111.018204 73.0 138.978699 53.0 143.044907 12.0 150.978607 69.0 192.989502 34.0 211.000305 145.0 280.022491 58.0 306.077087 20.0 323.028015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322722 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run619:scan:2781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322722 SCANS=1183 57.116402 100.0 58.005501 115.0 59.0131 614.0 59.535301 100.0 71.013397 904.0 71.777496 112.0 72.9925 183.0 79.3349 104.0 86.998199 107.0 87.008499 173.0 89.024101 999.0 92.9282 141.0 101.0243 165.0 113.024498 324.0 115.457703 108.0 118.901703 141.0 119.034798 411.0 141.582199 134.0 145.029297 430.0 146.037003 263.0 147.045502 149.0 161.024902 752.0 162.032196 768.0 177.055099 407.0 179.056 276.0 180.043396 302.0 195.066299 155.0 225.054398 104.0 271.655304 112.0 357.117188 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322723 PEPMASS=248.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 79.9201 Da; putative annotation: N/A; putative formula: O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:PoolQC007_MX746106_negBA_postThackray0060:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322723 SCANS=1184 41.000301 17.0 80.962799 54.0 95.045097 13.0 96.957199 59.0 105.029297 34.0 108.018997 35.0 114.947197 57.0 121.032402 29.0 122.032898 151.0 122.046898 11.0 123.041603 462.0 151.035202 999.0 169.046494 177.0 188.979797 59.0 248.973495 231.0 248.998795 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322724 PEPMASS=587.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Leu (delta mass: 294.1582 Da; putative annotation: N/A; putative formula: C15H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:17_b2t2_blank:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322724 SCANS=1185 107.049103 97.0 130.086395 231.0 134.060303 11.0 141.102493 84.0 143.118301 15.0 187.108505 81.0 232.133606 22.0 249.160294 17.0 293.151001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322725 PEPMASS=661.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 320.0771 Da; putative annotation: N/A; putative formula: C14H8N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322725 SCANS=1186 52.011398 85.0 54.100201 108.0 59.013199 371.0 62.7859 92.0 71.013298 420.0 77.322998 109.0 77.394501 102.0 85.964798 109.0 89.024002 767.0 91.664101 96.0 91.912102 135.0 91.914497 168.0 92.8088 92.0 99.3722 107.0 101.0243 438.0 103.499001 92.0 108.322304 109.0 112.985497 251.0 113.0243 264.0 119.034897 249.0 155.114502 120.0 156.085403 112.0 179.055893 149.0 185.118607 113.0 199.337997 126.0 212.937897 115.0 266.323914 106.0 285.848907 110.0 287.035797 122.0 291.196808 999.0 296.51709 123.0 316.736603 105.0 341.108093 212.0 354.092712 124.0 369.197205 137.0 402.15509 114.0 432.450897 111.0 497.015289 118.0 504.599213 117.0 606.091492 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322726 PEPMASS=649.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 308.2349 Da; putative annotation: N/A; putative formula: C19H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322726 SCANS=1187 57.033901 10.0 59.0131 492.0 71.013199 381.0 72.016602 15.0 72.992599 11.0 73.0289 18.0 83.013298 50.0 85.028999 50.0 87.008202 144.0 89.023903 801.0 90.027298 24.0 91.9142 16.0 95.013496 21.0 97.028999 12.0 99.008499 14.0 101.024101 331.0 102.027397 14.0 113.0242 351.0 114.027603 22.0 119.034698 293.0 120.0383 18.0 125.0242 17.0 129.019196 11.0 131.034805 50.0 143.034805 109.0 149.045502 26.0 161.045303 91.0 179.055893 173.0 180.059402 13.0 279.232697 999.0 280.236115 214.0 281.239685 14.0 293.248199 51.0 294.252106 11.0 321.243103 17.0 323.098114 103.0 324.101898 18.0 341.108704 235.0 342.112396 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322727 PEPMASS=651.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 310.2138 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:11256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322727 SCANS=1188 52.749298 61.0 53.494202 70.0 54.111401 65.0 59.013199 563.0 60.113098 77.0 61.195801 77.0 61.8563 83.0 71.013397 538.0 73.8536 72.0 74.442802 85.0 81.466103 82.0 85.029198 163.0 89.0242 396.0 93.9562 83.0 99.044998 156.0 101.0243 264.0 112.985703 184.0 113.024498 279.0 119.034798 141.0 125.024399 226.0 138.939697 94.0 139.506393 77.0 149.114807 75.0 171.1026 599.0 172.431702 90.0 174.956406 140.0 179.055893 129.0 211.133606 148.0 223.0159 81.0 229.144196 101.0 300.998199 97.0 316.03241 82.0 327.217499 999.0 328.221191 231.0 345.127808 83.0 366.257507 104.0 433.687195 87.0 448.541107 79.0 456.462585 95.0 550.486511 93.0 553.814514 100.0 599.296326 99.0 631.69812 116.0 640.945618 83.0 649.171875 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322728 PEPMASS=603.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 338.0968 Da; putative annotation: N/A; putative formula: C14H19N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:7938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322728 SCANS=1189 91.914497 15.0 121.029198 13.0 123.008499 20.0 125.0242 38.0 161.024094 11.0 163.039993 10.0 169.014008 127.0 177.019394 68.0 189.019104 22.0 191.056107 248.0 192.059494 24.0 205.013794 18.0 232.997192 16.0 233.009003 386.0 233.044601 11.0 234.012497 51.0 265.035187 999.0 266.038513 148.0 273.00351 18.0 300.998596 103.0 302.002808 12.0 322.981506 11.0 337.092896 33.0 339.0354 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322729 PEPMASS=354.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 164.068 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_2:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322729 SCANS=1190 68.994598 25.0 80.963997 10.0 85.028099 13.0 112.984398 82.0 113.023102 31.0 144.044403 135.0 146.059998 341.0 147.063202 12.0 164.083694 22.0 172.039307 34.0 179.106293 23.0 181.070099 18.0 189.998398 12.0 190.049896 999.0 190.090607 13.0 191.053406 51.0 193.158707 96.0 210.997604 11.0 231.004303 12.0 237.148895 166.0 255.159607 128.0 269.174988 34.0 295.190094 14.0 354.119202 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322730 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 96.0085 Da; putative annotation: N/A; putative formula: C2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1102M_20210406_9wk_RBG:scan:4144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322730 SCANS=1191 52.143902 97.0 54.595299 96.0 59.012699 616.0 69.966499 109.0 71.012703 477.0 72.443802 106.0 72.745903 93.0 74.133102 97.0 75.285301 101.0 83.940804 107.0 88.666199 100.0 89.0233 999.0 101.023102 307.0 102.295403 100.0 113.023102 187.0 116.927399 231.0 117.632797 143.0 119.033699 387.0 120.812302 105.0 148.050797 109.0 153.644394 113.0 161.044403 225.0 163.712708 138.0 173.223099 121.0 178.374298 122.0 179.054993 825.0 186.529297 116.0 215.031799 365.0 216.194 398.0 216.200699 529.0 236.915207 217.0 238.911301 664.0 239.673401 104.0 256.921387 350.0 259.071808 149.0 274.880188 868.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322731 PEPMASS=596.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 417.1789 Da; putative annotation: N/A; putative formula: C22H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F1:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322731 SCANS=1192 50.191799 135.0 53.226898 139.0 59.013302 610.0 71.013603 493.0 80.377296 199.0 85.029297 208.0 87.605003 178.0 89.0242 999.0 101.024498 308.0 113.025002 195.0 129.375595 155.0 141.097305 144.0 166.064804 459.0 166.174301 173.0 173.393204 151.0 179.0578 201.0 181.051498 299.0 181.086899 889.0 195.066299 213.0 312.698212 164.0 406.1633 231.0 421.18811 870.0 512.841187 168.0 525.858215 181.0 553.229614 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322732 PEPMASS=636.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 175.0485 Da; putative annotation: N/A; putative formula: C7H13NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322732 SCANS=1193 59.013199 88.0 71.013397 113.0 73.0289 38.0 83.013397 19.0 85.029099 58.0 89.0243 71.0 99.008598 57.0 101.024399 140.0 113.024399 74.0 125.024902 15.0 131.035294 20.0 177.091995 11.0 191.056198 14.0 299.165497 999.0 380.003387 10.0 443.207306 46.0 461.218506 636.0 593.260803 510.0 593.358276 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322733 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 253.11 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G10:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322733 SCANS=1194 59.0131 463.0 59.135601 158.0 64.410004 178.0 65.150299 158.0 71.013298 354.0 73.605499 153.0 89.0242 835.0 101.024399 309.0 104.722504 193.0 105.9114 192.0 119.034897 396.0 140.1306 184.0 179.056396 261.0 223.901199 301.0 240.287399 241.0 341.102692 419.0 356.127197 488.0 371.151001 999.0 421.008392 240.0 459.721802 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322734 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 458.2511 Da; putative annotation: N/A; putative formula: C21H26N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D3:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322734 SCANS=1195 57.033901 19.0 59.013 13.0 61.971699 13.0 65.437302 13.0 97.065697 62.0 111.081703 21.0 111.171303 13.0 123.081802 29.0 125.097099 999.0 169.086395 22.0 173.082703 17.0 187.097504 737.0 219.195007 16.0 221.185593 14.0 231.124298 110.0 243.1241 30.0 261.134308 126.0 431.229401 53.0 573.836121 19.0 645.348572 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322735 PEPMASS=329.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.0265 Da; putative annotation: N/A; putative formula: C7H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322735 SCANS=1196 85.029503 93.0 95.013901 81.0 99.008797 13.0 103.0037 33.0 113.024399 999.0 114.027802 36.0 129.019196 13.0 131.485703 12.0 131.492996 36.0 131.498199 22.0 131.502808 29.0 131.513 30.0 131.520096 24.0 131.531998 11.0 131.539001 16.0 131.589996 11.0 153.019196 162.0 157.013702 15.0 175.024597 658.0 176.027893 28.0 311.040497 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322736 PEPMASS=633.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 446.3761 Da; putative annotation: N/A; putative formula: C29H50O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F2_swab_blank:scan:4073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322736 SCANS=1197 57.034 15.0 61.987598 13.0 97.065804 80.0 123.082199 36.0 125.097298 999.0 143.108505 14.0 169.087997 11.0 187.0979 997.0 633.470276 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322737 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 194.0573 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run880:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322737 SCANS=1198 51.4627 25.0 54.403702 25.0 55.4268 26.0 59.013302 164.0 61.331001 29.0 66.5933 26.0 71.013298 144.0 87.008301 47.0 89.024101 304.0 101.0243 228.0 113.0242 106.0 118.383003 31.0 119.034897 180.0 125.0243 132.0 143.034805 57.0 151.039993 290.0 161.045502 46.0 179.056396 185.0 221.067398 100.0 263.076996 61.0 299.277008 31.0 323.097992 999.0 475.145294 96.0 499.083191 76.0 535.019287 87.0 535.326477 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322738 PEPMASS=401.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322738 SCANS=1199 57.380402 18.0 60.1572 18.0 66.841698 19.0 77.445801 18.0 78.958801 108.0 80.116997 20.0 88.534897 20.0 93.151001 18.0 94.987297 22.0 110.914001 18.0 115.829498 24.0 129.333496 23.0 134.046906 757.0 142.329895 21.0 173.461502 151.0 213.598999 21.0 282.658508 22.0 306.621094 21.0 328.021698 39.0 328.044708 999.0 356.77121 24.0 357.60321 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322739 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322739 SCANS=1200 85.029503 78.0 95.013901 65.0 103.003899 36.0 113.024498 856.0 121.029503 442.0 131.442596 19.0 131.4617 17.0 131.473999 18.0 131.484894 23.0 131.492203 30.0 131.498398 17.0 131.503296 19.0 131.508102 12.0 131.510193 12.0 131.516403 14.0 131.522995 11.0 131.562805 12.0 157.013901 18.0 175.024704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322740 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.0479 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060064:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322740 SCANS=1201 85.029503 104.0 95.013901 98.0 99.009102 15.0 103.003799 29.0 113.024498 999.0 114.027702 33.0 131.441803 14.0 131.451401 10.0 131.455399 12.0 131.466904 20.0 131.471603 17.0 131.480392 24.0 131.491104 18.0 131.504501 13.0 131.512695 12.0 148.039902 20.0 157.013596 12.0 175.024704 718.0 176.027893 27.0 198.787094 10.0 306.061707 75.0 307.065186 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322741 PEPMASS=342.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 167.058 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060074:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322741 SCANS=1202 85.029503 105.0 85.268799 21.0 92.787903 21.0 95.013802 67.0 97.668701 21.0 100.674103 20.0 102.390297 21.0 103.003197 39.0 107.059601 25.0 109.735603 25.0 113.024399 844.0 124.040802 46.0 125.243301 25.0 131.441803 27.0 131.455505 46.0 131.461594 47.0 131.469696 62.0 131.481796 98.0 131.493698 73.0 131.5056 75.0 131.514694 35.0 131.519897 58.0 131.540405 23.0 131.549698 42.0 131.557602 28.0 132.413696 21.0 136.3228 23.0 150.641602 25.0 152.766006 23.0 166.050705 999.0 171.263 22.0 172.456604 29.0 175.024597 719.0 178.623398 24.0 183.918793 23.0 185.310699 24.0 192.052597 238.0 208.083405 75.0 229.838196 25.0 246.310806 21.0 266.252502 23.0 279.426697 25.0 284.405487 23.0 298.116302 32.0 324.093994 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322742 PEPMASS=814.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 556.0299 Da; putative annotation: N/A; putative formula: C30H12N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322742 SCANS=1203 61.668499 12.0 96.959602 32.0 120.198601 11.0 138.970398 82.0 158.725998 10.0 168.980804 27.0 173.454803 44.0 173.464401 65.0 198.980896 20.0 198.991501 372.0 234.340607 11.0 258.012512 20.0 258.028687 999.0 431.963989 11.0 554.971985 18.0 555.020508 347.0 734.918091 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322743 PEPMASS=224.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C1:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322743 SCANS=1204 50.003399 32.0 65.039597 113.0 79.957603 45.0 93.0355 32.0 116.051804 134.0 117.036301 31.0 144.0466 999.0 160.041504 101.0 188.036102 37.0 224.002701 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322744 PEPMASS=473.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 147.923 Da; putative annotation: N/A; putative formula: CH-2N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301350_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_Blank_Neg:scan:5050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322744 SCANS=1205 102.947601 37.0 146.937897 68.0 183.011703 19.0 190.927902 30.0 197.026794 28.0 325.184692 999.0 326.18869 24.0 327.184601 110.0 381.103394 14.0 415.109589 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322745 PEPMASS=713.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid (delta mass: 476.1991 Da; putative annotation: N/A; putative formula: C27H25N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081289:E_coli_B2_MG1655_6PooledS_fragNEG:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322745 SCANS=1206 79.952797 15.0 79.953499 19.0 79.954201 22.0 79.954903 73.0 79.955597 261.0 79.9562 531.0 79.956902 813.0 79.957603 794.0 79.958298 507.0 79.9589 240.0 79.959602 69.0 79.960297 24.0 79.960999 19.0 79.9617 11.0 80.963699 16.0 80.964401 27.0 80.965103 33.0 80.965797 24.0 80.966499 13.0 106.978798 17.0 106.979797 29.0 106.980904 38.0 106.981903 30.0 106.983002 17.0 193.064194 14.0 193.066803 15.0 207.079407 10.0 237.070404 15.0 237.073807 17.0 237.077301 33.0 237.080795 122.0 237.084198 400.0 237.087708 723.0 237.091202 999.0 237.094604 838.0 237.098099 505.0 237.101501 197.0 237.104996 57.0 237.108505 22.0 237.111893 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322746 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 78.4494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S012:scan:4682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322746 SCANS=1207 105.0345 120.0 108.021301 213.0 121.028297 118.0 122.037003 150.0 122.662201 61.0 123.044502 869.0 124.048401 121.0 150.580399 92.0 151.041 999.0 152.042099 120.0 155.125198 45.0 169.051407 297.0 183.113998 79.0 188.982697 98.0 190.987 50.0 210.074905 84.0 216.087296 53.0 218.067001 47.0 227.103394 438.0 241.111206 56.0 242.998795 85.0 243.063599 63.0 244.094406 168.0 245.114594 252.0 246.112305 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322747 PEPMASS=611.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin (delta mass: 306.0313 Da; putative annotation: N/A; putative formula: C13H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC3_neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322747 SCANS=1208 109.029198 10.0 111.044502 12.0 125.0252 168.0 126.027702 13.0 137.025208 41.0 139.039993 50.0 165.018997 39.0 167.035095 61.0 179.035797 68.0 180.038605 14.0 219.067093 44.0 221.046097 32.0 237.078903 12.0 261.078003 44.0 262.080688 13.0 305.067291 999.0 306.071686 149.0 307.073395 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322748 PEPMASS=378.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 37.3811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322748 SCANS=1209 59.0116 30.0 59.0131 31.0 66.1465 44.0 71.013298 12.0 89.020897 24.0 89.024101 89.0 90.027199 17.0 101.024002 17.0 113.023903 30.0 119.034798 52.0 143.034897 34.0 161.044998 45.0 179.054703 206.0 180.058899 82.0 197.0224 10.0 199.019196 31.0 215.031906 94.0 216.035797 87.0 217.028595 181.0 341.108307 988.0 342.111511 999.0 343.112701 95.0 378.089691 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322749 PEPMASS=720.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 508.1537 Da; putative annotation: N/A; putative formula: C25H28N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322749 SCANS=1210 79.956703 308.0 80.9646 234.0 85.028801 11.0 92.081299 30.0 109.029503 12.0 113.024498 48.0 132.045197 91.0 203.001495 20.0 212.002197 999.0 213.005096 74.0 223.061401 33.0 359.099701 29.0 720.148926 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322750 PEPMASS=534.819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 267.7453 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322750 SCANS=1211 65.014297 24.0 65.998299 24.0 92.025497 193.0 108.020401 141.0 126.030899 127.0 135.031296 999.0 136.035706 30.0 267.073792 252.0 268.076294 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322751 PEPMASS=563.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 60.0262 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322751 SCANS=1212 71.010597 11.0 89.0205 57.0 101.023399 19.0 110.027 11.0 113.025002 11.0 119.034401 35.0 143.037292 15.0 149.044098 11.0 161.048096 41.0 179.054993 106.0 221.064606 15.0 263.081512 15.0 323.09671 81.0 341.112488 34.0 503.161407 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322752 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 342.1156 Da; putative annotation: N/A; putative formula: C25H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:5958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322752 SCANS=1213 50.0201 52.0 51.2328 51.0 52.902199 55.0 55.877602 60.0 57.034 97.0 59.0131 120.0 61.875301 53.0 71.013397 751.0 72.7397 57.0 72.992599 613.0 73.029099 180.0 79.223 55.0 85.029099 713.0 87.009003 85.0 89.024399 95.0 95.013802 214.0 99.008797 153.0 99.905502 71.0 100.232399 65.0 101.0243 210.0 103.040199 71.0 113.024399 902.0 115.003304 77.0 129.019394 235.0 131.035004 436.0 140.461197 62.0 157.014206 168.0 175.024796 999.0 385.688904 78.0 517.141174 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322753 PEPMASS=395.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322753 SCANS=1214 59.013199 161.0 71.013199 27.0 73.029198 35.0 83.013397 12.0 89.0242 20.0 93.034401 76.0 99.0084 15.0 99.0448 12.0 101.0243 31.0 109.029404 24.0 111.045097 82.0 113.024597 25.0 119.034897 23.0 135.045593 13.0 137.024704 37.0 143.035294 18.0 153.056 16.0 155.035004 107.0 161.046005 11.0 173.045502 999.0 179.055801 18.0 197.045593 74.0 215.056107 148.0 275.077393 85.0 335.098694 109.0 395.119385 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322754 PEPMASS=326.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_20_metabolomics_neg:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322754 SCANS=1215 76.502502 155.0 78.957802 999.0 90.875702 157.0 96.968498 622.0 97.573097 151.0 124.645699 160.0 133.012802 181.0 138.980301 196.0 166.974792 264.0 197.072205 159.0 206.9673 160.0 211.000504 444.0 224.990005 274.0 229.011902 663.0 247.026505 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322755 PEPMASS=703.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU017253 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]|Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-|4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol (delta mass: 374.2132 Da; putative annotation: N/A; putative formula: C20H38S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_500:scan:6865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322755 SCANS=1216 55.094101 16.0 56.583599 18.0 56.646702 16.0 70.398903 17.0 79.9571 62.0 87.882401 17.0 91.906502 27.0 93.034599 20.0 95.014 30.0 115.2351 18.0 121.029297 59.0 132.057907 98.0 133.065903 50.0 135.045303 345.0 148.052994 939.0 149.059906 19.0 163.040604 33.0 196.020004 42.0 197.0271 59.0 235.076401 37.0 250.099396 93.0 273.023712 28.0 299.037598 101.0 313.051697 23.0 329.085388 999.0 484.565887 20.0 555.766113 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322756 PEPMASS=273.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 97.9767 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322756 SCANS=1217 50.727299 15.0 52.532101 13.0 57.3242 13.0 57.485802 14.0 57.7803 15.0 72.008102 42.0 79.100601 15.0 85.5998 14.0 89.034599 322.0 96.959099 52.0 96.968597 31.0 99.486702 12.0 115.013901 62.0 132.040497 999.0 158.019699 28.0 175.046494 421.0 206.344604 15.0 218.352295 23.0 247.545898 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322757 PEPMASS=261.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322757 SCANS=1218 58.028801 58.0 61.5084 10.0 102.932404 11.0 111.191101 11.0 122.004898 10.0 123.981796 13.0 131.036606 19.0 146.922302 17.0 158.060104 222.0 201.112595 18.0 213.865601 11.0 217.097595 999.0 218.863297 11.0 257.787292 11.0 261.087494 23.0 261.134094 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322758 PEPMASS=401.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-2-E148_IR002_260:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322758 SCANS=1219 53.469398 43.0 54.244499 46.0 58.0042 53.0 59.012001 999.0 60.1129 48.0 71.012199 811.0 83.012001 61.0 85.027802 87.0 89.022697 748.0 101.022797 481.0 113.022797 314.0 119.033401 141.0 120.4767 54.0 121.047897 54.0 123.850502 50.0 162.696793 54.0 243.8479 71.0 255.237106 57.0 341.108887 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322759 PEPMASS=379.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 184.0002 Da; putative annotation: N/A; putative formula: CH5N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:4968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322759 SCANS=1220 67.017197 717.0 75.007103 91.0 85.027702 22.0 87.007103 22.0 95.012398 36.0 99.007301 35.0 129.017807 161.0 139.002197 681.0 177.039001 23.0 182.992294 271.0 195.049896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322760 PEPMASS=685.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 506.36 Da; putative annotation: N/A; putative formula: C24H51N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322760 SCANS=1221 50.010799 86.0 50.507599 81.0 59.012402 593.0 60.849602 92.0 65.334503 110.0 71.012299 458.0 89.023003 999.0 101.023102 211.0 104.5186 100.0 113.0233 211.0 119.033699 373.0 179.055695 584.0 197.594604 118.0 220.516296 108.0 241.814499 115.0 256.749298 107.0 301.251587 115.0 302.390503 116.0 653.143677 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322761 PEPMASS=194.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322761 SCANS=1222 50.139 18.0 57.093201 17.0 59.013699 151.0 62.075802 16.0 64.770798 17.0 70.907997 17.0 71.013901 235.0 72.428596 17.0 72.982597 16.0 73.029602 21.0 75.008797 36.0 75.184402 17.0 76.012199 19.0 76.043098 18.0 76.970001 25.0 85.0298 28.0 88.244698 18.0 89.024399 168.0 89.0439 20.0 96.969498 22.0 97.4468 16.0 97.669502 16.0 100.381104 17.0 101.024498 166.0 103.262703 14.0 116.928596 110.0 119.960503 17.0 125.756599 17.0 151.061295 999.0 151.068298 34.0 176.895493 192.0 177.903305 256.0 194.082703 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322762 PEPMASS=393.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 224.0684 Da; putative annotation: N/A; putative formula: C11H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322762 SCANS=1223 59.012501 81.0 60.630402 49.0 65.119202 42.0 67.017601 76.0 69.033203 87.0 70.848503 116.0 70.912498 39.0 78.957802 66.0 81.032799 60.0 89.022903 55.0 93.033302 70.0 96.4226 47.0 97.028397 48.0 99.290802 45.0 108.020302 51.0 122.035698 150.0 123.043602 618.0 125.022903 330.0 127.038597 50.0 137.022903 69.0 137.551895 46.0 151.038696 999.0 153.054306 159.0 169.013107 442.0 195.065704 103.0 241.071594 169.0 304.797913 54.0 312.4552 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322763 PEPMASS=385.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 204.0609 Da; putative annotation: N/A; putative formula: C12H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B11_blank3:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322763 SCANS=1224 53.765999 18.0 59.012901 148.0 59.061001 19.0 60.788601 22.0 64.818604 19.0 71.013199 77.0 73.0289 43.0 78.589897 20.0 78.803101 21.0 83.041298 20.0 83.902397 21.0 89.024101 96.0 101.0243 102.0 119.035004 27.0 127.616203 24.0 137.084396 22.0 153.0159 21.0 181.055298 26.0 181.059799 17.0 181.071793 999.0 203.053802 104.0 271.375214 23.0 359.061188 26.0 365.106903 30.0 370.740295 23.0 385.132904 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322764 PEPMASS=575.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 286.1044 Da; putative annotation: N/A; putative formula: C17H20P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322764 SCANS=1225 57.033901 33.0 79.956703 14.0 81.034203 40.0 83.013397 43.0 93.034302 30.0 95.050003 66.0 96.959801 14.0 97.029404 119.0 109.029503 366.0 121.029503 38.0 122.037399 14.0 123.045097 279.0 125.024399 208.0 135.045303 26.0 137.024399 130.0 138.032196 14.0 139.040207 59.0 145.029297 20.0 146.037003 17.0 149.024399 45.0 150.031906 21.0 151.039993 134.0 159.045197 45.0 160.053696 20.0 161.026093 12.0 161.061005 62.0 162.032501 14.0 164.011505 43.0 165.019302 42.0 167.035004 31.0 173.061096 20.0 175.040298 17.0 175.076508 27.0 177.036499 32.0 179.0354 37.0 187.039597 50.0 188.048203 52.0 199.077103 13.0 201.055405 18.0 202.063599 24.0 203.071594 114.0 205.0504 63.0 221.082199 42.0 245.081802 90.0 271.060791 12.0 289.071686 999.0 297.15329 16.0 437.161896 12.0 480.977814 13.0 575.196899 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322765 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoisolariciresinol (delta mass: 160.0375 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322765 SCANS=1226 71.013802 13.0 101.024498 11.0 109.029503 39.0 113.024498 10.0 121.029602 98.0 122.037399 165.0 123.045097 11.0 135.045303 16.0 136.053101 26.0 137.024307 12.0 147.045197 34.0 149.061005 16.0 155.107803 10.0 165.055695 335.0 169.014297 39.0 179.071396 99.0 202.078796 164.0 202.095901 36.0 202.100601 24.0 209.082306 12.0 223.097702 15.0 298.121094 10.0 313.144989 13.0 315.123596 48.0 316.131104 12.0 331.067505 15.0 346.142212 110.0 361.16571 999.0 361.188995 13.0 361.218994 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322766 PEPMASS=341.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.1399 Da; putative annotation: N/A; putative formula: C12H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322766 SCANS=1227 57.033901 23.0 58.005501 95.0 59.013199 712.0 60.544399 11.0 68.908897 10.0 69.5905 12.0 71.013397 880.0 72.124496 13.0 72.511497 12.0 72.992699 109.0 73.028999 12.0 78.923798 12.0 83.013397 21.0 85.029297 138.0 87.008598 83.0 89.0243 999.0 95.014099 73.0 96.223099 14.0 101.024498 346.0 107.313698 11.0 113.024597 284.0 119.035103 346.0 122.914398 11.0 127.780296 11.0 131.035004 48.0 143.035202 124.0 149.0457 35.0 161.045807 136.0 171.809601 12.0 179.040405 26.0 179.056305 526.0 196.210098 13.0 229.164902 14.0 232.052505 14.0 245.092102 16.0 305.639008 15.0 341.109009 808.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322767 PEPMASS=605.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.3513 Da; putative annotation: N/A; putative formula: C28H47N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096872_n:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322767 SCANS=1228 54.354801 157.0 59.012299 750.0 63.0205 150.0 71.012299 663.0 73.012901 141.0 75.007202 276.0 85.027901 403.0 89.023003 999.0 96.958801 410.0 101.023003 263.0 106.267403 202.0 112.984497 196.0 113.022903 577.0 119.0336 270.0 235.682297 188.0 265.950409 166.0 309.702209 183.0 390.817291 189.0 425.345306 969.0 456.290192 218.0 581.74353 204.0 605.40979 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322768 PEPMASS=619.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 278.1322 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097000_n:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322768 SCANS=1229 51.3428 32.0 52.127701 38.0 53.3811 37.0 56.791 34.0 57.033199 365.0 59.009602 54.0 59.012402 694.0 60.447701 41.0 63.357101 35.0 66.477402 38.0 71.012398 320.0 73.027901 190.0 78.957001 41.0 81.731102 44.0 83.012497 41.0 83.048698 196.0 83.614799 37.0 85.028 60.0 87.043602 46.0 89.022903 554.0 95.012199 45.0 99.0438 380.0 100.954697 40.0 101.023003 554.0 104.295197 51.0 113.023102 215.0 113.059196 58.0 113.498398 39.0 119.033699 250.0 123.043999 152.0 125.023399 93.0 141.055206 54.0 141.102097 42.0 142.708206 48.0 143.0336 108.0 161.044601 733.0 167.834106 47.0 179.055099 363.0 189.0914 768.0 263.077515 169.0 295.134186 999.0 309.065186 56.0 323.097687 228.0 468.439911 52.0 573.371582 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322769 PEPMASS=607.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.3301 Da; putative annotation: N/A; putative formula: C29H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322769 SCANS=1230 54.5797 102.0 58.2878 99.0 59.012402 814.0 71.012299 793.0 72.9916 428.0 76.059502 110.0 78.958099 120.0 89.023102 999.0 91.900101 119.0 101.023102 466.0 112.984703 162.0 113.0233 190.0 119.033501 310.0 143.034393 197.0 179.055405 289.0 180.346298 167.0 234.459702 115.0 350.906891 139.0 524.424622 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322770 PEPMASS=344.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322770 SCANS=1231 128.036102 16.0 147.003098 102.0 164.005905 16.0 174.998199 36.0 195.004593 44.0 215.011002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322771 PEPMASS=363.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 200.0321 Da; putative annotation: N/A; putative formula: C8H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322771 SCANS=1232 71.013802 17.0 85.029404 38.0 89.024399 13.0 93.034599 25.0 101.024399 81.0 111.045197 414.0 113.024399 15.0 127.040001 12.0 131.035004 45.0 155.035095 152.0 161.045593 14.0 163.061203 999.0 202.078796 106.0 207.051102 52.0 261.003998 18.0 275.113708 22.0 319.103485 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322772 PEPMASS=303.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 134.037 Da; putative annotation: 3-Methoxybenzoic acid; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322772 SCANS=1233 93.034401 15.0 95.050003 11.0 105.034302 30.0 108.0214 17.0 109.029297 36.0 121.029198 15.0 122.037102 44.0 123.044899 413.0 133.029297 60.0 139.039795 27.0 149.0242 47.0 150.031998 263.0 151.039795 999.0 151.046204 19.0 151.049301 14.0 255.066299 20.0 303.087402 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322773 PEPMASS=457.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 116.0478 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322773 SCANS=1234 52.1651 51.0 52.174599 49.0 59.013302 992.0 63.341499 48.0 68.995102 81.0 70.809097 48.0 71.013397 617.0 73.028999 79.0 75.6959 48.0 85.029297 64.0 87.008499 59.0 89.0242 999.0 95.623199 70.0 100.004097 104.0 100.556099 62.0 101.024399 507.0 112.985703 139.0 113.024498 321.0 113.359802 57.0 115.040298 370.0 118.050903 79.0 119.035202 249.0 119.050102 72.0 123.081802 91.0 129.336807 54.0 151.041199 70.0 163.040497 67.0 171.119003 61.0 171.354294 61.0 179.056305 127.0 189.128906 105.0 262.854095 72.0 341.110413 98.0 457.173615 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322774 PEPMASS=339.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ()-Naringenin - 40.0 eV (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:4454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322774 SCANS=1235 51.368599 42.0 53.3815 32.0 55.840099 33.0 56.434898 37.0 57.2225 40.0 63.0229 146.0 64.636597 40.0 65.002098 189.0 70.125099 40.0 76.733597 42.0 83.012703 86.0 86.692703 44.0 92.395103 38.0 93.033302 161.0 97.005798 37.0 103.624001 35.0 107.012604 186.0 115.002296 56.0 119.048897 734.0 121.028297 67.0 125.899696 39.0 149.023193 80.0 149.050003 40.0 151.002396 554.0 164.0466 49.0 165.018204 48.0 177.018204 106.0 183.011307 121.0 221.671204 46.0 223.059998 55.0 271.060394 999.0 310.123108 41.0 311.040009 66.0 339.199005 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322775 PEPMASS=439.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1113 Da; putative annotation: N/A; putative formula: C13H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322775 SCANS=1236 59.0135 32.0 65.061798 10.0 71.013603 33.0 72.992996 63.0 72.996201 11.0 75.0084 23.0 77.170998 11.0 85.029503 157.0 87.008797 13.0 89.0242 20.0 90.544502 10.0 92.059998 15.0 92.065102 21.0 94.616898 11.0 95.013702 59.0 103.0037 40.0 113.016296 31.0 113.024399 999.0 113.0326 25.0 115.003502 15.0 121.7397 13.0 127.051598 17.0 131.034607 30.0 133.014496 25.0 145.061905 287.0 160.664902 13.0 167.897797 12.0 175.024597 259.0 193.035095 65.0 244.659103 12.0 263.058899 13.0 263.104797 205.0 337.058289 12.0 439.128387 30.0 439.18219 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322776 PEPMASS=280.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_30:scan:6456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322776 SCANS=1237 58.174099 21.0 61.987202 35.0 66.030998 21.0 69.788696 17.0 70.395699 17.0 75.007698 109.0 85.805496 22.0 87.007599 28.0 99.007698 29.0 129.018494 141.0 159.029007 34.0 176.971207 26.0 177.039001 41.0 195.050201 999.0 195.070908 35.0 196.053696 22.0 216.921494 70.0 234.931503 81.0 280.02771 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322777 PEPMASS=416.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322777 SCANS=1238 61.602798 39.0 65.884903 45.0 84.310501 41.0 100.145699 43.0 107.284401 46.0 117.026001 49.0 129.065598 41.0 134.016098 43.0 135.044205 61.0 173.044693 612.0 179.034195 517.0 191.055603 200.0 212.114304 40.0 265.529785 42.0 276.381195 41.0 352.040497 48.0 353.088287 999.0 367.859192 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322778 PEPMASS=228.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 59.9653 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322778 SCANS=1239 61.9893 999.0 122.061897 771.0 123.0355 422.0 124.040604 283.0 150.055099 699.0 168.068405 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322779 PEPMASS=338.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 79.942 Da; putative annotation: N/A; putative formula: H2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:8642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322779 SCANS=1240 78.959198 327.0 96.6744 13.0 96.969902 999.0 138.980804 64.0 143.035797 12.0 150.980606 87.0 158.926407 213.0 162.980804 13.0 168.991501 45.0 176.937393 145.0 180.991501 12.0 204.993195 17.0 223.002502 81.0 241.013 395.0 248.960297 13.0 259.027313 34.0 320.980194 56.0 338.990601 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322780 PEPMASS=995.597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 40:4 (delta mass: 82.0159 Da; putative annotation: N/A; putative formula: C3H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_59.48:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322780 SCANS=1241 128.0103 11.0 241.011002 20.0 283.2659 39.0 331.264099 35.0 419.255493 25.0 581.291809 13.0 581.311829 19.0 889.563293 25.0 913.575012 999.0 995.553894 77.0 995.657104 10.0 995.692871 11.0 995.742371 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322781 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D3:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322781 SCANS=1242 52.800999 47.0 53.069901 47.0 55.321602 51.0 59.013199 798.0 59.754299 57.0 63.815399 55.0 66.775002 55.0 71.013298 581.0 72.992798 96.0 73.029099 133.0 75.008598 158.0 82.588303 70.0 87.008797 110.0 89.0242 999.0 90.027702 68.0 95.976997 71.0 96.969597 57.0 99.008499 75.0 101.0243 601.0 102.478798 64.0 112.985497 60.0 113.024399 405.0 119.0354 271.0 129.714493 60.0 131.072998 66.0 141.056305 69.0 141.093002 86.0 143.034805 119.0 161.0466 188.0 161.082901 199.0 162.085693 95.0 175.097794 435.0 176.101807 203.0 179.056595 389.0 203.092499 350.0 204.095901 404.0 221.0681 183.0 230.090698 67.0 315.62381 72.0 317.509399 67.0 341.109711 234.0 341.146912 63.0 363.482208 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322782 PEPMASS=449.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 108.0214 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322782 SCANS=1243 52.624599 82.0 59.012798 730.0 71.012901 466.0 73.938004 75.0 74.023903 91.0 79.311203 76.0 89.023399 732.0 93.068703 78.0 101.023499 607.0 101.719803 97.0 113.0233 279.0 114.055099 130.0 115.002602 105.0 119.033501 340.0 125.023598 999.0 127.049896 218.0 128.034302 341.0 133.407303 79.0 156.529999 85.0 221.065796 407.0 238.082199 109.0 245.113403 200.0 264.097198 109.0 277.119904 99.0 286.186188 173.0 287.146698 100.0 302.121613 106.0 306.223511 105.0 316.006897 90.0 358.21109 137.0 359.211304 116.0 413.865997 107.0 449.204803 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322783 PEPMASS=1265.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose (delta mass: 45.983 Da; putative annotation: N/A; putative formula: C4H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322783 SCANS=1244 161.044495 44.0 247.081894 55.0 325.108185 13.0 367.123199 32.0 409.135193 13.0 469.156006 365.0 470.15921 21.0 749.450012 151.0 750.449829 19.0 1219.610474 999.0 1220.619263 212.0 1221.619873 11.0 1265.616577 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322784 PEPMASS=293.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 158.019 Da; putative annotation: N/A; putative formula: C10H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-1-E028_IR002_126:scan:4316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322784 SCANS=1245 59.012299 32.0 71.012199 18.0 75.007103 184.0 89.022797 59.0 117.0177 20.0 135.028503 999.0 293.049011 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322785 PEPMASS=614.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057151 Chloralose (delta mass: 307.9623 Da; putative annotation: N/A; putative formula: C4N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:4950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322785 SCANS=1246 59.013302 187.0 71.013496 627.0 73.029198 225.0 83.013603 34.0 85.029297 162.0 87.008598 31.0 89.0243 65.0 95.013802 26.0 97.029503 27.0 99.008698 112.0 101.0243 642.0 113.024399 453.0 116.906998 304.0 125.0242 40.0 143.034897 98.0 159.0298 171.0 161.045395 999.0 189.040298 194.0 217.123901 13.0 219.138794 12.0 225.016602 19.0 261.112915 23.0 261.149414 21.0 263.128906 34.0 263.165894 18.0 303.123688 13.0 305.103607 22.0 305.139587 57.0 305.159485 13.0 306.954803 212.0 307.118286 78.0 307.154999 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322786 PEPMASS=407.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 81.9964 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:21656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322786 SCANS=1247 59.014 55.0 152.996506 12.0 183.012802 28.0 197.028702 13.0 325.185211 999.0 339.201294 24.0 407.189301 11.0 407.22229 17.0 407.280487 20.0 407.31601 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322787 PEPMASS=403.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1044 Da; putative annotation: N/A; putative formula: C12H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322787 SCANS=1248 53.031502 53.0 53.800598 64.0 58.958199 64.0 59.013 620.0 71.0131 469.0 73.911201 67.0 89.024002 770.0 101.0242 307.0 105.143303 66.0 110.366997 65.0 113.0243 154.0 119.034897 188.0 120.3302 67.0 124.052803 63.0 135.117706 84.0 154.758698 73.0 161.096802 79.0 179.107605 506.0 180.110992 109.0 189.019302 92.0 223.097595 999.0 230.4048 65.0 243.123398 105.0 279.809601 66.0 349.139099 78.0 358.056885 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322788 PEPMASS=803.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 462.0667 Da; putative annotation: N/A; putative formula: C19H18N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322788 SCANS=1249 59.012501 189.0 71.012497 182.0 79.9561 10.0 85.027901 31.0 87.007401 18.0 88.986702 23.0 89.023102 307.0 90.026497 13.0 92.926697 19.0 94.923798 16.0 95.012901 13.0 96.958801 999.0 98.954597 16.0 101.023201 117.0 113.023201 103.0 118.940903 195.0 119.033798 83.0 131.033798 14.0 143.033905 24.0 149.044296 11.0 161.044403 18.0 178.949402 72.0 178.962708 177.0 179.055603 61.0 190.962402 29.0 238.891907 18.0 238.985703 14.0 341.109314 131.0 342.11319 11.0 461.059296 444.0 462.063293 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322789 PEPMASS=557.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of inosine CollisionEnergy:102040 (delta mass: 290.0638 Da; putative annotation: N/A; putative formula: C11H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:7202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322789 SCANS=1250 42.445599 11.0 42.9543 11.0 61.905602 14.0 62.974602 12.0 75.432503 11.0 97.258102 11.0 114.107903 12.0 131.980194 10.0 135.031494 893.0 135.068802 13.0 162.055496 13.0 189.028397 10.0 206.044601 17.0 267.002411 14.0 267.073914 999.0 268.080505 10.0 279.35379 12.0 425.089905 29.0 556.329773 28.0 556.999878 11.0 557.135803 304.0 557.341309 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322790 PEPMASS=420.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 131.0441 Da; putative annotation: N/A; putative formula: C2H5N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322790 SCANS=1251 62.615898 12.0 70.982101 13.0 106.623901 15.0 109.028 69.0 123.043503 42.0 125.023102 111.0 130.441696 14.0 137.023102 103.0 149.022797 23.0 151.038803 39.0 154.702896 16.0 165.018204 69.0 175.041199 16.0 179.034103 54.0 187.039902 16.0 188.046402 16.0 189.0177 18.0 203.070801 94.0 205.050201 66.0 221.081696 21.0 245.081604 218.0 289.071991 999.0 310.610901 15.0 374.03949 24.0 395.128998 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322791 PEPMASS=548.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 45.7797 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322791 SCANS=1252 59.013802 452.0 69.0308 13.0 71.013901 387.0 71.4841 12.0 73.029602 50.0 75.008698 13.0 79.4534 11.0 79.483398 12.0 80.678596 11.0 82.809601 12.0 84.153503 11.0 84.510201 11.0 85.029602 23.0 87.008904 158.0 89.024597 930.0 89.068398 16.0 89.286697 13.0 95.014 27.0 101.024498 444.0 112.985703 59.0 113.024597 245.0 119.035103 190.0 125.024696 43.0 131.035202 60.0 132.888306 11.0 141.019394 14.0 143.035294 151.0 144.285095 12.0 149.045898 53.0 161.045898 207.0 168.956207 13.0 179.056503 999.0 179.181702 13.0 188.386505 12.0 191.525894 12.0 215.951996 12.0 216.6642 12.0 221.067001 454.0 221.142593 12.0 263.077393 16.0 281.087799 43.0 323.099396 56.0 341.108795 60.0 347.857391 11.0 392.945496 12.0 467.962402 15.0 503.162415 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322792 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 242.0894 Da; putative annotation: N/A; putative formula: C12H19OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0111_1:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322792 SCANS=1253 58.0285 10.0 61.274101 12.0 70.028503 24.0 74.023499 123.0 98.023499 15.0 116.034103 72.0 116.0494 22.0 201.1026 25.0 203.081894 261.0 204.065506 14.0 245.092804 999.0 246.096603 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322793 PEPMASS=1021.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (4aR,4bR,10aR,12aS)-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (delta mass: 534.237 Da; putative annotation: N/A; putative formula: C23H34N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8496:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322793 SCANS=1254 223.061005 11.0 245.117599 18.0 311.129913 11.0 323.166412 31.0 339.161804 27.0 341.176514 72.0 367.156403 113.0 368.159607 11.0 385.167206 10.0 393.171204 12.0 399.181702 14.0 411.146698 116.0 412.148987 15.0 417.192291 13.0 425.1987 13.0 443.173492 118.0 444.176514 12.0 455.172211 143.0 456.176086 18.0 459.202698 17.0 469.187714 26.0 487.1987 999.0 488.202515 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322794 PEPMASS=520.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 261.0757 Da; putative annotation: N/A; putative formula: C13H15N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322794 SCANS=1255 78.962799 16.0 96.973 197.0 138.983597 42.0 168.997192 25.0 199.007797 94.0 200.010498 60.0 259.031189 999.0 260.035187 848.0 260.922485 18.0 520.065918 97.0 520.089172 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322795 PEPMASS=520.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 261.0383 Da; putative annotation: N/A; putative formula: C11H7N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322795 SCANS=1256 96.970497 203.0 138.979202 17.0 168.992996 40.0 170.001297 30.0 199.000397 48.0 200.0056 52.0 224.004807 19.0 241.0224 13.0 259.027008 892.0 260.030701 999.0 520.061279 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322796 PEPMASS=491.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 232.014 Da; putative annotation: N/A; putative formula: C8H9O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322796 SCANS=1257 78.957901 62.0 96.968803 257.0 138.978607 41.0 168.990097 61.0 199.003403 99.0 220.987198 104.0 231.026093 525.0 259.02121 999.0 273.038605 416.0 338.983398 43.0 491.048096 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322797 PEPMASS=730.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 389.4259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:10954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322797 SCANS=1258 57.700401 10.0 59.012501 74.0 71.012802 151.0 87.007896 28.0 89.023399 445.0 89.2118 11.0 90.027 40.0 92.219704 36.0 94.9617 12.0 98.743301 15.0 101.023598 173.0 102.0271 38.0 113.023697 114.0 114.026901 22.0 119.034203 313.0 120.037498 66.0 122.000397 14.0 131.034103 34.0 140.010895 58.0 143.034195 91.0 144.037399 18.0 149.044296 50.0 161.044403 117.0 162.047607 37.0 172.154602 13.0 179.054901 581.0 179.070908 19.0 180.058304 190.0 196.036804 26.0 253.215897 266.0 255.231598 441.0 267.230988 25.0 269.246887 53.0 281.245605 23.0 295.26239 114.0 297.27771 64.0 341.106598 999.0 342.109985 907.0 387.111908 22.0 388.116486 12.0 498.172791 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322798 PEPMASS=347.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 168.115 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:9759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322798 SCANS=1259 50.643799 43.0 50.980499 44.0 51.7192 40.0 53.989899 39.0 54.403099 42.0 56.8176 47.0 58.667999 44.0 59.013 744.0 61.995201 43.0 66.0774 45.0 71.0131 600.0 71.112701 47.0 72.507401 45.0 73.0289 81.0 77.066101 49.0 77.994904 51.0 81.908798 48.0 85.0289 120.0 89.023903 999.0 90.027397 52.0 91.914101 74.0 95.830299 58.0 101.024101 358.0 106.462997 56.0 111.045097 68.0 112.985397 67.0 113.0243 232.0 113.107803 54.0 119.034798 372.0 125.7565 48.0 155.035004 126.0 161.316803 55.0 165.645599 58.0 167.107895 200.0 170.986404 52.0 324.441711 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322799 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:6521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322799 SCANS=1260 52.718399 66.0 53.875198 73.0 56.209999 85.0 56.242802 78.0 56.345501 75.0 56.375 78.0 56.754002 68.0 57.990002 73.0 58.740799 71.0 59.0131 690.0 59.460899 87.0 60.944 75.0 61.520599 78.0 70.051804 88.0 71.0131 550.0 80.7724 95.0 85.0289 87.0 89.023903 999.0 91.9123 96.0 91.914703 138.0 98.859596 101.0 101.024002 266.0 113.0242 253.0 119.034798 434.0 122.577904 84.0 127.329498 86.0 143.034698 136.0 151.298996 82.0 179.056198 386.0 192.5401 87.0 219.384796 91.0 245.631393 89.0 276.456207 100.0 310.674194 107.0 332.987213 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322800 PEPMASS=433.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 254.0996 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322800 SCANS=1261 52.5937 17.0 59.0131 713.0 68.600601 17.0 71.013199 477.0 72.992302 21.0 85.029099 51.0 89.018501 47.0 89.024101 999.0 89.028397 12.0 95.013397 25.0 100.548599 22.0 101.0243 240.0 113.024399 214.0 119.034897 247.0 131.035202 44.0 143.034897 77.0 149.045593 29.0 161.045105 67.0 179.055801 317.0 189.559296 23.0 253.0923 154.0 327.420502 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322801 PEPMASS=441.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 260.0471 Da; putative annotation: N/A; putative formula: C17H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322801 SCANS=1262 54.239399 24.0 59.013 93.0 71.013199 124.0 71.3731 27.0 73.028603 34.0 87.639603 31.0 87.822403 24.0 89.023804 85.0 90.545502 26.0 101.023903 52.0 116.035004 37.0 117.889801 26.0 120.261299 27.0 122.751404 30.0 142.621094 27.0 170.727997 36.0 181.071701 999.0 183.076401 24.0 186.185699 31.0 219.028 38.0 239.0327 44.0 401.106415 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322802 PEPMASS=470.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 146.9927 Da; putative annotation: N/A; putative formula: C3H5N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322802 SCANS=1263 78.957497 549.0 78.969101 13.0 96.967903 398.0 111.018204 43.0 124.005699 64.0 138.9785 42.0 150.9785 41.0 166.016205 14.0 192.988693 26.0 210.999298 109.0 280.020508 61.0 323.026306 999.0 324.0289 20.0 470.022095 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322803 PEPMASS=329.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 142.0634 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B5_Apple_Apple1:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322803 SCANS=1264 57.033798 24.0 59.013 16.0 97.065598 106.0 111.0812 11.0 123.081902 30.0 125.096901 941.0 125.104797 15.0 143.107605 13.0 159.065399 11.0 159.101898 24.0 169.087097 23.0 173.081604 12.0 187.097397 999.0 329.160187 215.0 329.193909 20.0 329.233612 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322804 PEPMASS=503.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 252.0972 Da; putative annotation: N/A; putative formula: C17H16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3039:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322804 SCANS=1265 123.044296 12.0 139.119293 14.0 191.029099 28.0 206.055801 32.0 209.050095 16.0 221.080597 42.0 233.076401 44.0 251.091904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322805 PEPMASS=913.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 468.2042 Da; putative annotation: N/A; putative formula: C20H38O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322805 SCANS=1266 146.019501 15.0 151.072601 28.0 165.092407 22.0 166.099701 16.0 181.086304 55.0 195.065201 136.0 208.851807 19.0 209.080597 999.0 209.311096 11.0 211.503494 11.0 219.130493 12.0 231.089294 32.0 263.12381 45.0 445.218109 450.0 446.223602 32.0 446.256012 19.0 467.207092 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322806 PEPMASS=371.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 162.0669 Da; putative annotation: N/A; putative formula: C4H11N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322806 SCANS=1267 57.033501 18.0 59.012798 16.0 85.028397 329.0 129.018295 43.0 133.013199 27.0 147.0289 29.0 163.039093 36.0 173.008301 11.0 179.033997 12.0 191.018906 321.0 209.029495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322807 PEPMASS=409.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 67.9532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D7:scan:70 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322807 SCANS=1268 52.9688 76.0 57.777401 83.0 59.013199 349.0 67.503502 80.0 67.962303 90.0 71.013298 481.0 87.008499 999.0 89.0242 610.0 96.960098 294.0 96.969498 219.0 101.024498 279.0 111.009399 91.0 113.0243 193.0 115.003197 116.0 119.035004 182.0 119.281601 85.0 127.001198 129.0 133.014603 305.0 139.001205 221.0 152.203201 78.0 161.045593 96.0 166.975098 100.0 177.040298 150.0 179.056702 191.0 228.975494 728.0 229.032593 201.0 246.978699 89.0 293.13681 102.0 341.109009 229.0 400.651794 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322808 PEPMASS=335.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 156.0511 Da; putative annotation: N/A; putative formula: C2H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322808 SCANS=1269 135.044601 221.0 161.024094 28.0 173.534607 20.0 179.034698 999.0 180.037903 40.0 289.072113 15.0 291.087585 12.0 292.120209 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322809 PEPMASS=249.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 79.9501 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:2273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322809 SCANS=1270 59.012299 28.0 78.917099 13.0 78.957497 48.0 79.955704 22.0 96.958397 112.0 96.967796 282.0 108.018898 11.0 112.983704 15.0 123.043297 29.0 123.053902 10.0 129.934097 14.0 130.941895 100.0 133.013702 16.0 145.965393 68.0 147.944397 32.0 151.024307 999.0 151.0383 683.0 152.027603 23.0 152.042007 17.0 154.971802 16.0 165.955093 79.0 169.048798 325.0 170.052002 13.0 188.984406 47.0 189.9552 79.0 204.981293 31.0 207.965805 145.0 248.854599 21.0 249.006104 751.0 249.054306 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322810 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 28.0399 Da; putative annotation: N/A; putative formula: CH4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060116:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322810 SCANS=1271 58.4412 12.0 131.470001 14.0 131.482101 31.0 131.486603 22.0 131.494293 25.0 131.500504 11.0 131.508499 10.0 134.037201 85.0 135.044998 206.0 161.0242 163.0 162.027206 15.0 163.076202 14.0 178.026993 43.0 179.034805 999.0 180.038101 90.0 207.066193 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322811 PEPMASS=359.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.1096 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322811 SCANS=1272 85.029503 96.0 86.350502 11.0 95.013802 48.0 98.918098 11.0 100.759102 11.0 103.003502 21.0 106.577797 11.0 113.024399 884.0 114.027702 45.0 125.096901 16.0 131.035095 38.0 131.426102 13.0 131.443405 15.0 131.466202 33.0 131.473495 32.0 131.480896 17.0 131.485397 21.0 131.490295 42.0 131.497696 13.0 131.515793 18.0 131.526596 13.0 131.552994 14.0 133.955704 11.0 139.343597 12.0 157.014206 35.0 157.508102 11.0 165.949203 11.0 167.107407 29.0 171.878998 12.0 172.844894 11.0 175.024597 859.0 176.027893 80.0 178.5858 11.0 183.102493 218.0 184.105804 322.0 184.931595 12.0 185.118103 929.0 193.035095 999.0 205.787796 11.0 211.570801 13.0 229.978195 11.0 248.952698 11.0 264.13739 11.0 271.803497 11.0 280.154114 19.0 303.031403 11.0 318.485992 11.0 326.31131 12.0 343.141815 45.0 343.175995 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322812 PEPMASS=339.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0834 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060138:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322812 SCANS=1273 85.029404 116.0 95.013802 95.0 99.008598 11.0 103.0037 24.0 113.0243 999.0 117.019203 10.0 129.019302 13.0 131.429794 11.0 131.447296 23.0 131.459396 17.0 131.4664 15.0 131.480194 36.0 131.485794 17.0 131.500504 11.0 131.511398 12.0 157.014008 18.0 163.076096 13.0 175.024506 623.0 193.0354 17.0 321.09729 84.0 321.180389 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322813 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 152.0835 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060143:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322813 SCANS=1274 85.029404 105.0 88.194 14.0 92.239899 16.0 92.7052 15.0 94.386902 15.0 95.013802 88.0 95.095001 17.0 97.928596 17.0 103.003304 30.0 106.163101 15.0 108.010696 17.0 113.0243 999.0 125.766403 19.0 130.222595 15.0 131.039398 20.0 131.044205 19.0 131.442993 33.0 131.461594 29.0 131.470596 54.0 131.480499 83.0 131.487198 32.0 131.494904 65.0 131.504395 58.0 131.521698 33.0 131.569702 17.0 136.110306 16.0 148.520599 18.0 152.288498 19.0 153.668106 16.0 157.471893 17.0 167.341293 15.0 171.303299 17.0 175.024506 603.0 175.1642 17.0 197.086899 18.0 197.300507 18.0 200.1138 17.0 202.335205 17.0 250.808701 17.0 276.557892 19.0 309.097504 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322814 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 43.0098 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322814 SCANS=1275 59.013302 21.0 59.013599 21.0 69.033997 16.0 69.034302 23.0 69.034599 20.0 71.012604 22.0 71.012901 76.0 71.013199 157.0 71.013496 243.0 71.013802 244.0 71.014099 157.0 71.014297 75.0 71.014603 20.0 72.008499 23.0 72.008797 35.0 72.009102 32.0 72.009399 20.0 88.038002 14.0 88.038399 20.0 88.038803 37.0 88.0392 123.0 88.039597 392.0 88.040001 714.0 88.040398 999.0 88.040703 855.0 88.0411 518.0 88.041496 206.0 88.041901 55.0 88.042297 18.0 88.042702 15.0 114.018402 14.0 114.018997 27.0 114.0196 39.0 114.020203 34.0 114.020798 20.0 115.001999 30.0 115.002602 71.0 115.003197 116.0 115.003799 130.0 115.004402 89.0 115.004997 47.0 132.027405 33.0 132.028107 114.0 132.028793 331.0 132.029602 562.0 132.030304 717.0 132.031006 549.0 132.031693 319.0 132.032394 103.0 132.033203 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322815 PEPMASS=327.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322815 SCANS=1276 58.0284 33.0 70.028297 77.0 72.043999 23.0 74.0233 305.0 98.0233 48.0 116.033997 269.0 116.048798 51.0 129.057404 42.0 130.064804 14.0 142.065094 14.0 159.091507 14.0 161.047195 23.0 186.055695 12.0 201.102905 77.0 203.082108 650.0 204.085693 29.0 223.085602 21.0 245.093094 999.0 246.096298 55.0 249.064194 28.0 267.075409 389.0 268.079498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322816 PEPMASS=471.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ascochlorin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322816 SCANS=1277 209.000504 54.0 210.008804 13.0 228.079102 17.0 264.055786 77.0 403.168091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322817 PEPMASS=695.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 486.1752 Da; putative annotation: N/A; putative formula: C16H34N6O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:5307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322817 SCANS=1278 57.033001 14.0 71.012001 11.0 85.027802 241.0 96.958603 51.0 114.018402 12.0 129.017899 27.0 133.013199 14.0 147.0289 23.0 191.018707 240.0 209.029404 999.0 323.086212 13.0 323.118011 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322818 PEPMASS=835.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 626.127 Da; putative annotation: N/A; putative formula: C36H26N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:6300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322818 SCANS=1279 85.027802 248.0 129.017807 28.0 133.013 18.0 147.028397 21.0 191.0186 210.0 209.029404 999.0 300.02771 11.0 301.035004 11.0 463.088409 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322819 PEPMASS=484.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 297.2651 Da; putative annotation: N/A; putative formula: C14H31N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322819 SCANS=1280 97.065201 77.0 123.079803 42.0 125.097099 999.0 142.124405 11.0 143.107407 33.0 166.055405 16.0 169.087296 172.0 170.118103 28.0 171.104095 19.0 186.115097 30.0 187.097794 711.0 295.229889 13.0 312.249603 12.0 484.362793 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322820 PEPMASS=355.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.2272 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:5444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322820 SCANS=1281 55.017399 10.0 57.0331 78.0 59.012299 36.0 71.012299 44.0 72.991501 15.0 83.012604 12.0 84.020203 42.0 85.028 999.0 87.007401 12.0 89.023003 11.0 92.111397 12.0 101.023003 11.0 103.002296 22.0 115.002899 10.0 119.048698 18.0 129.018005 69.0 133.013199 30.0 147.028793 69.0 163.038895 24.0 191.018906 278.0 209.008896 12.0 209.029694 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322821 PEPMASS=617.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 276.2089 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322821 SCANS=1282 50.684799 42.0 53.987801 45.0 54.734001 48.0 59.0131 338.0 59.599098 39.0 59.608799 52.0 62.5695 50.0 63.806301 46.0 68.021004 43.0 68.431602 50.0 69.860397 48.0 70.137001 49.0 71.013397 215.0 78.547203 57.0 79.553101 55.0 81.596901 43.0 82.592903 50.0 83.753998 50.0 84.929497 48.0 87.008598 96.0 89.024101 365.0 89.790497 52.0 91.001198 48.0 91.913803 77.0 101.024399 177.0 108.571503 59.0 110.9758 138.0 112.985603 999.0 113.024597 161.0 119.035202 203.0 125.024399 72.0 137.355499 53.0 163.414093 52.0 179.056503 100.0 188.5168 65.0 275.202209 121.0 293.198608 63.0 293.211792 335.0 323.098785 62.0 336.811005 57.0 337.151489 55.0 341.109589 170.0 423.936615 66.0 538.226013 57.0 549.193176 64.0 549.236206 65.0 573.200012 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322822 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A2:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322822 SCANS=1283 51.547001 29.0 52.604801 32.0 59.0131 159.0 71.013298 134.0 89.023903 360.0 93.808701 32.0 101.024002 57.0 113.0243 42.0 113.0606 36.0 115.039803 48.0 121.029503 999.0 121.037804 73.0 123.008797 106.0 138.032303 136.0 139.039398 57.0 184.136398 39.0 186.479202 42.0 189.533295 37.0 284.094086 40.0 301.130188 103.0 301.165314 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322823 PEPMASS=379.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 38.1596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A1_blank_blank_170406035709_170527123246:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322823 SCANS=1284 50.597401 25.0 59.013302 758.0 59.851501 29.0 67.4636 27.0 67.907799 30.0 71.013199 720.0 73.028603 67.0 77.5438 31.0 78.958603 31.0 85.0289 129.0 87.0084 47.0 89.0243 999.0 91.412903 33.0 97.029503 35.0 99.925903 34.0 101.024498 546.0 112.984901 37.0 113.024902 328.0 114.075996 37.0 119.035004 209.0 128.036102 30.0 143.035294 123.0 146.961594 39.0 161.046494 307.0 162.979095 31.0 174.304703 34.0 174.957001 218.0 179.055099 375.0 181.072403 53.0 199.037903 47.0 215.938995 39.0 217.029694 75.0 221.067093 228.0 313.260803 126.0 333.2659 382.0 341.110504 508.0 343.121887 599.0 344.131592 46.0 379.079803 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322824 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 310.1202 Da; putative annotation: N/A; putative formula: C19H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D9:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322824 SCANS=1285 50.836498 69.0 59.0107 69.0 59.013199 566.0 67.554604 93.0 70.188301 76.0 71.013496 456.0 73.028999 121.0 89.024002 538.0 97.029297 246.0 101.0243 224.0 109.527901 97.0 113.024498 118.0 146.923004 96.0 167.117004 96.0 199.076202 148.0 213.091995 97.0 223.760193 86.0 225.092499 249.0 225.640793 87.0 309.11319 339.0 402.691803 89.0 453.803589 104.0 466.26181 92.0 470.055786 101.0 489.175995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322825 PEPMASS=373.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 194.0669 Da; putative annotation: N/A; putative formula: C5H6N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322825 SCANS=1286 57.033401 12.0 59.0126 17.0 72.991898 16.0 73.028297 30.0 78.957802 12.0 79.9562 38.0 80.963997 93.0 87.007698 12.0 87.0439 12.0 95.049103 10.0 99.044197 13.0 107.048798 14.0 111.044197 14.0 121.064796 15.0 134.036499 17.0 135.044098 865.0 135.080704 11.0 161.023605 29.0 179.034302 999.0 216.475296 42.0 216.488602 81.0 267.124115 14.0 285.149597 11.0 311.113708 11.0 329.081909 22.0 329.139709 24.0 329.176514 17.0 355.104004 16.0 373.061005 22.0 373.094696 106.0 373.133301 33.0 373.166504 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322826 PEPMASS=400.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 59.6611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322826 SCANS=1287 59.012402 56.0 66.204102 16.0 71.012398 51.0 89.022903 170.0 101.023102 45.0 113.022797 49.0 119.0336 91.0 131.033707 15.0 143.034103 49.0 161.044998 63.0 179.055801 291.0 341.10849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322827 PEPMASS=379.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 38.4311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322827 SCANS=1288 59.0116 33.0 59.013302 30.0 66.098297 29.0 71.011299 12.0 71.013298 12.0 89.020897 21.0 89.024101 54.0 101.024002 17.0 113.023903 17.0 119.034798 38.0 123.044998 11.0 143.034897 24.0 161.044693 29.0 179.055801 162.0 199.018097 28.0 217.029907 173.0 255.232803 24.0 341.108307 999.0 342.111298 96.0 343.112915 95.0 379.08139 434.0 379.212708 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322828 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:4105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322828 SCANS=1289 57.071701 91.0 57.323601 88.0 58.219398 84.0 58.379902 104.0 83.162804 104.0 89.777702 97.0 89.883202 90.0 98.313499 96.0 119.1623 92.0 119.250999 90.0 122.037003 138.0 123.045303 501.0 133.882507 92.0 151.039505 999.0 163.415894 94.0 173.524002 838.0 284.293793 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322829 PEPMASS=452.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 193.9106 Da; putative annotation: N/A; putative formula: C3H2N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_H1-H12_NEG:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322829 SCANS=1290 72.718903 35.0 73.399399 35.0 78.958603 999.0 87.447998 39.0 89.151802 37.0 96.960098 147.0 96.969101 528.0 105.2043 39.0 110.608398 35.0 119.269096 35.0 138.045593 31.0 138.970901 152.0 138.980392 230.0 147.100998 44.0 168.931396 34.0 171.005798 379.0 173.5177 218.0 173.527298 378.0 193.450607 34.0 194.906097 65.0 198.991302 519.0 199.995804 48.0 206.345901 39.0 208.921402 41.0 241.011002 325.0 251.913101 66.0 252.993805 43.0 256.838898 46.0 258.030304 166.0 259.021515 357.0 269.8703 202.0 307.299408 34.0 326.973297 53.0 345.459412 43.0 366.995697 35.0 380.255096 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322830 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C10:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322830 SCANS=1291 52.942001 30.0 54.323898 25.0 56.839001 33.0 59.0131 450.0 71.0131 338.0 76.108498 30.0 89.023804 842.0 92.609596 41.0 101.023903 282.0 113.024002 241.0 116.686302 32.0 119.0345 299.0 124.889503 35.0 131.034897 40.0 143.035202 72.0 161.046005 87.0 179.056503 200.0 261.62619 41.0 326.115601 48.0 341.103394 377.0 341.141296 58.0 356.12619 301.0 371.149902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322831 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.147 Da; putative annotation: N/A; putative formula: C22H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G2:scan:947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322831 SCANS=1292 54.146999 100.0 56.528702 122.0 57.968102 135.0 59.013199 972.0 71.013298 628.0 85.007401 130.0 85.170303 112.0 89.024002 999.0 91.917397 200.0 100.7873 148.0 101.024399 340.0 113.024696 213.0 131.241898 147.0 153.019196 219.0 154.027603 352.0 166.027405 365.0 166.971207 142.0 168.042801 226.0 169.050507 620.0 181.0513 605.0 209.006897 184.0 214.0634 198.0 218.059601 262.0 225.111603 129.0 233.083099 250.0 247.096802 134.0 267.843201 141.0 373.130615 157.0 385.127289 217.0 433.151886 264.0 469.340393 174.0 549.193115 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322832 PEPMASS=217.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322832 SCANS=1293 73.028801 147.0 81.033997 11.0 83.049599 41.0 85.0289 31.0 93.034103 400.0 99.0084 64.0 99.0448 54.0 111.044899 301.0 129.019104 36.0 137.0242 154.0 143.034698 60.0 155.034805 171.0 157.0504 21.0 173.045303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322833 PEPMASS=729.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 388.121 Da; putative annotation: N/A; putative formula: C26H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322833 SCANS=1294 59.013302 166.0 71.011497 10.0 71.013397 151.0 85.029198 22.0 87.0084 27.0 89.0242 496.0 89.026703 12.0 90.027496 13.0 95.013603 15.0 101.024399 132.0 113.024498 132.0 119.035004 196.0 131.035004 30.0 133.014206 13.0 143.034897 86.0 149.045502 12.0 161.045502 74.0 162.048798 11.0 179.056 229.0 180.059799 12.0 191.056107 22.0 341.108704 999.0 342.112 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322834 PEPMASS=359.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 82.0762 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:10247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322834 SCANS=1295 59.012402 89.0 99.004601 47.0 101.000397 17.0 107.0485 39.0 112.983902 57.0 113.020798 11.0 121.027802 176.0 124.005699 36.0 126.999496 12.0 127.111 244.0 129.126602 20.0 134.035507 568.0 135.042206 21.0 141.015198 40.0 147.007004 59.0 194.987305 24.0 195.136993 25.0 205.158096 32.0 211.1297 62.0 219.673996 13.0 233.153107 81.0 255.209793 13.0 277.142395 999.0 278.145691 50.0 299.200195 14.0 341.210388 11.0 358.991608 13.0 359.154114 60.0 359.220612 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322835 PEPMASS=314.864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 179.8341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C3:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322835 SCANS=1296 59.013199 18.0 71.013298 10.0 72.992599 11.0 73.029099 16.0 75.008301 150.0 89.024101 23.0 96.9599 47.0 105.019203 10.0 117.019203 49.0 133.050598 26.0 134.916199 13.0 135.029999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322836 PEPMASS=273.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 86.073 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E4_11:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322836 SCANS=1297 57.034 27.0 97.065598 90.0 101.060699 24.0 123.081703 45.0 125.097099 999.0 169.087296 24.0 187.097397 620.0 273.170593 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322837 PEPMASS=321.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 142.0184 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run594:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322837 SCANS=1298 55.957802 102.0 59.0131 530.0 59.644699 96.0 69.283302 119.0 71.013397 776.0 79.18 103.0 80.462402 122.0 85.018898 108.0 85.029099 137.0 89.024101 979.0 92.157097 118.0 93.875999 118.0 96.959999 834.0 101.024597 266.0 104.533699 99.0 113.024101 265.0 119.034897 413.0 159.659897 119.0 161.045807 180.0 179.055405 999.0 190.379593 117.0 196.440399 112.0 238.749893 138.0 285.098907 760.0 321.20929 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322838 PEPMASS=981.731 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 704.5862 Da; putative annotation: N/A; putative formula: C46H76N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322838 SCANS=1299 78.958801 183.0 107.050201 36.0 121.029297 144.0 127.112701 274.0 129.128403 15.0 134.037201 586.0 135.044601 38.0 147.008698 74.0 168.043106 188.0 178.2901 16.0 205.160202 42.0 233.154999 88.0 277.145111 999.0 278.148712 27.0 689.56189 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322839 PEPMASS=765.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 424.1196 Da; putative annotation: N/A; putative formula: C24H28O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run792:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322839 SCANS=1300 59.013302 104.0 71.013397 165.0 72.992897 10.0 85.029404 11.0 87.008499 16.0 89.0242 396.0 101.024498 146.0 113.024399 126.0 119.035004 173.0 131.035202 34.0 141.017105 81.0 143.034805 45.0 149.046097 18.0 153.0168 55.0 161.045898 51.0 179.056305 169.0 183.027496 70.0 195.027893 16.0 213.037796 12.0 243.049194 25.0 341.1091 990.0 363.091187 353.0 407.082092 19.0 423.112213 999.0 705.20813 739.0 765.230713 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322840 PEPMASS=403.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 75.9302 Da; putative annotation: N/A; putative formula: H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322840 SCANS=1301 78.958504 120.0 81.962898 39.0 106.805397 34.0 120.260902 34.0 124.9412 35.0 126.923599 35.0 127.614197 41.0 134.046906 799.0 138.344696 37.0 157.699707 36.0 163.038193 43.0 173.4552 57.0 173.463593 60.0 272.750793 37.0 276.940704 36.0 292.087585 39.0 294.327789 36.0 328.045197 999.0 330.048401 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322841 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 140.0475 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060045:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322841 SCANS=1302 78.250198 14.0 79.622002 12.0 82.2537 13.0 85.029404 99.0 90.214897 12.0 93.2043 15.0 95.013802 114.0 99.431801 13.0 103.0037 29.0 103.512802 11.0 103.514297 11.0 112.717697 13.0 113.0243 999.0 118.526802 12.0 131.381805 16.0 131.452698 29.0 131.461899 29.0 131.469299 25.0 131.478104 29.0 131.4832 17.0 131.488007 38.0 131.495697 48.0 131.501404 51.0 131.5177 28.0 131.526596 15.0 131.530197 18.0 131.536407 19.0 131.549103 13.0 131.595795 15.0 135.724792 14.0 139.270004 12.0 145.240601 11.0 154.428497 12.0 167.456406 11.0 172.746994 13.0 175.024506 754.0 181.526199 14.0 194.044403 18.0 219.577499 14.0 247.852707 15.0 253.820404 11.0 279.491699 13.0 297.061707 35.0 314.051697 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322842 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.0731 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322842 SCANS=1303 85.029503 108.0 95.013802 131.0 96.960098 23.0 99.008797 14.0 103.0037 36.0 113.024399 999.0 117.019203 11.0 124.171799 10.0 129.019608 12.0 131.440994 14.0 131.469193 16.0 131.474594 22.0 131.479797 20.0 131.485596 30.0 131.491806 16.0 131.496994 20.0 131.501999 33.0 131.511002 28.0 131.520493 19.0 131.526306 18.0 131.554794 13.0 157.014099 21.0 175.024597 549.0 211.087906 11.0 216.123505 20.0 253.103607 18.0 279.086792 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322843 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 181.0741 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060063:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322843 SCANS=1304 85.029602 108.0 95.013901 88.0 103.0037 26.0 113.024498 999.0 129.019302 19.0 131.482697 24.0 131.493393 28.0 131.501602 12.0 131.509399 17.0 131.513901 11.0 157.014099 24.0 165.043198 20.0 175.024704 908.0 179.056793 13.0 180.066498 107.0 192.088806 10.0 206.068207 195.0 222.099197 44.0 236.078598 17.0 266.088593 14.0 312.1315 16.0 338.087799 48.0 338.110413 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322844 PEPMASS=604.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 304.0882 Da; putative annotation: N/A; putative formula: C15H16N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322844 SCANS=1305 78.958504 11.0 96.969398 75.0 128.0345 57.0 158.9245 12.0 199.003296 143.0 265.037811 16.0 282.040405 88.0 285.070709 252.0 300.049896 999.0 303.082611 159.0 442.022614 94.0 604.075012 140.0 604.099487 59.0 604.128418 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322845 PEPMASS=607.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 304.1029 Da; putative annotation: N/A; putative formula: C11H20N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:2450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322845 SCANS=1306 96.011703 16.0 128.037506 167.0 146.050201 30.0 155.048599 18.0 182.050995 57.0 226.042007 48.0 241.091507 14.0 284.17099 26.0 285.080811 999.0 303.090515 627.0 607.090881 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322846 PEPMASS=1070.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 713.5494 Da; putative annotation: N/A; putative formula: C46H71N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:6497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322846 SCANS=1307 62.282398 15.0 116.928497 20.0 168.289001 12.0 179.108597 44.0 245.155594 33.0 271.136414 16.0 286.895996 15.0 289.146912 28.0 311.202515 52.0 313.218292 121.0 339.197113 150.0 357.208496 999.0 489.096985 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322847 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olodaterol (delta mass: 2.3231 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S012:scan:20371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322847 SCANS=1308 113.026497 56.0 115.001198 23.0 175.026001 56.0 185.113693 22.0 193.036407 81.0 209.1147 46.0 213.148895 69.0 214.160904 23.0 215.160599 23.0 217.047806 74.0 272.119812 17.0 319.140991 38.0 320.147888 38.0 343.152405 79.0 344.224915 49.0 345.187592 20.0 367.136414 41.0 367.164795 10.0 381.126312 15.0 381.1474 46.0 381.220886 21.0 381.240295 21.0 382.161285 15.0 382.232605 31.0 383.147888 149.0 383.167389 57.0 383.20401 83.0 384.166687 187.0 385.170685 999.0 385.209412 32.0 385.228485 10.0 386.1633 257.0 386.193207 121.0 387.111694 156.0 387.125793 147.0 387.146515 74.0 387.165314 127.0 387.175812 100.0 387.197296 67.0 387.2164 52.0 387.242615 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322848 PEPMASS=611.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylphenylalanylvaline (delta mass: 306.1581 Da; putative annotation: N/A; putative formula: C16H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322848 SCANS=1309 58.028801 116.0 76.285599 10.0 116.070702 645.0 127.086601 14.0 131.049301 26.0 188.071106 166.0 202.123306 396.0 217.437103 33.0 246.113495 24.0 263.139709 46.0 305.150696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322849 PEPMASS=358.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 69.058 Da; putative annotation: N/A; putative formula: C4H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096858_n:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322849 SCANS=1310 59.012199 16.0 83.012604 14.0 97.028297 33.0 109.028198 147.0 121.028198 19.0 123.0438 82.0 125.023102 85.0 137.023407 46.0 139.039505 16.0 149.022995 31.0 151.039001 72.0 159.043503 11.0 161.023697 16.0 161.059799 44.0 162.030502 14.0 163.038895 15.0 164.010803 12.0 165.018204 36.0 167.033905 16.0 175.039902 19.0 179.034195 72.0 187.038895 29.0 188.046204 26.0 194.081696 31.0 202.061905 15.0 203.070908 129.0 205.050201 145.0 206.081299 17.0 221.081604 22.0 227.071899 17.0 231.0298 11.0 234.076004 15.0 245.082108 247.0 247.061707 31.0 248.092697 12.0 272.1297 16.0 289.072296 999.0 312.096405 18.0 314.139496 35.0 328.091309 22.0 343.11499 12.0 358.129913 88.0 358.197693 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322850 PEPMASS=693.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 518.1683 Da; putative annotation: N/A; putative formula: C20H30N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322850 SCANS=1311 85.065002 13.0 113.060402 41.0 115.039803 79.0 131.068893 14.0 157.051605 21.0 175.060593 999.0 517.155518 17.0 601.116028 10.0 693.14978 13.0 693.222717 29.0 693.272217 30.0 693.31488 20.0 693.364807 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322851 PEPMASS=404.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 98.0733 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:5462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322851 SCANS=1312 58.028301 37.0 68.420601 24.0 74.023201 207.0 74.973801 27.0 86.023201 74.0 91.5653 25.0 92.107002 44.0 92.112198 25.0 96.958603 29.0 99.055099 142.0 101.070099 34.0 120.0112 27.0 123.445396 27.0 128.034103 674.0 134.067703 30.0 135.055298 31.0 141.065598 38.0 143.044998 999.0 145.060593 33.0 146.044601 70.0 153.065903 54.0 160.006393 306.0 166.096802 27.0 167.045395 77.0 167.081497 34.0 171.075806 32.0 174.408707 26.0 177.033096 115.0 179.045303 230.0 184.106201 30.0 185.056198 48.0 197.056702 39.0 202.076599 26.0 210.087601 300.0 241.0009 29.0 242.076996 47.0 254.0784 327.0 272.089905 342.0 288.066406 51.0 306.077209 560.0 324.138489 56.0 356.711487 31.0 404.095306 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322852 PEPMASS=817.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.3294 Da; putative annotation: N/A; putative formula: C46H42N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322852 SCANS=1313 58.213001 47.0 59.011101 94.0 59.013901 999.0 68.925102 63.0 71.013901 670.0 85.029503 78.0 89.024498 956.0 91.457703 156.0 91.4636 143.0 101.024399 328.0 113.024597 208.0 114.721603 65.0 119.035301 348.0 143.035095 129.0 144.376907 70.0 151.434097 60.0 161.046005 140.0 179.056305 751.0 406.668304 79.0 431.189087 133.0 691.363708 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322853 PEPMASS=659.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 344.1084 Da; putative annotation: N/A; putative formula: C13H23N4OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run149:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322853 SCANS=1314 108.021896 21.0 109.029602 21.0 152.011597 112.0 153.019394 88.0 159.066406 14.0 165.019302 15.0 202.078796 106.0 202.101105 11.0 315.072205 801.0 321.118988 161.0 383.059296 10.0 659.17981 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322854 PEPMASS=488.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380726-01_C25H33NO6_(2'R,6'S,8a'S)-4,7'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6'-yl acetate (delta mass: 46.0035 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8270:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322854 SCANS=1315 83.546799 13.0 176.035904 11.0 177.047394 46.0 382.203705 104.0 400.213715 81.0 442.223206 999.0 443.224701 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322855 PEPMASS=409.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322855 SCANS=1316 58.7565 65.0 65.180397 88.0 96.958702 131.0 101.1297 71.0 142.503204 63.0 214.679703 85.0 215.070908 86.0 222.379303 193.0 245.188797 66.0 290.061615 79.0 307.060486 720.0 322.084686 999.0 335.054291 118.0 337.107788 595.0 349.104004 93.0 350.077606 359.0 365.10321 187.0 409.078705 88.0 409.167297 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322856 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.0844 Da; putative annotation: N/A; putative formula: C10H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:6366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322856 SCANS=1317 59.0093 400.0 61.984501 171.0 63.256802 171.0 71.009003 599.0 88.7528 171.0 89.021797 999.0 93.862198 171.0 98.998398 171.0 101.026497 200.0 113.021103 200.0 115.035004 171.0 119.0289 400.0 131.031601 171.0 141.010406 400.0 153.0215 171.0 161.041107 599.0 163.849701 171.0 166.030106 171.0 171.018005 171.0 179.059296 200.0 181.007294 171.0 183.064606 171.0 190.959503 171.0 193.021698 171.0 204.957108 171.0 205.059692 171.0 207.024597 171.0 221.061996 400.0 242.985901 171.0 245.152893 171.0 247.192596 171.0 266.106506 171.0 269.03299 171.0 295.004395 171.0 300.960205 171.0 312.175812 171.0 341.208405 171.0 342.871887 171.0 355.09021 171.0 362.921692 171.0 373.071991 171.0 383.114594 799.0 406.890411 171.0 424.868195 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322857 PEPMASS=365.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 39.9847 Da; putative annotation: N/A; putative formula: C2HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:6-2:scan:6830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322857 SCANS=1318 183.012695 23.0 197.028397 25.0 207.732101 13.0 283.264008 23.0 325.184814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322858 PEPMASS=577.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 300.1334 Da; putative annotation: N/A; putative formula: C14H16N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE30:scan:4964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322858 SCANS=1319 54.7211 11.0 73.115601 11.0 76.933197 11.0 81.901199 11.0 95.860397 12.0 107.050201 71.0 121.029404 302.0 125.3283 11.0 127.112701 417.0 129.128601 19.0 131.792404 10.0 134.037201 970.0 135.045303 31.0 147.008499 63.0 148.841507 10.0 149.024307 49.0 165.019302 22.0 166.789795 13.0 167.452896 10.0 169.120895 61.0 179.430801 11.0 191.032196 18.0 205.1595 70.0 233.154495 142.0 273.147186 22.0 277.144409 999.0 281.246185 117.0 286.154388 16.0 301.142303 26.0 429.261414 31.0 518.849609 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322859 PEPMASS=286.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322859 SCANS=1320 51.848499 48.0 55.573101 45.0 59.012901 84.0 59.299599 46.0 63.011101 43.0 65.861702 48.0 89.198502 52.0 96.959099 133.0 99.253197 44.0 102.055199 63.0 114.490997 46.0 115.7463 50.0 115.919403 46.0 127.607498 45.0 128.034393 304.0 144.065506 83.0 157.251297 52.0 170.045303 172.0 185.502197 49.0 188.055801 999.0 217.874496 109.0 235.325806 52.0 249.934402 56.0 272.1297 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322860 PEPMASS=667.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.2063 Da; putative annotation: N/A; putative formula: C28H40O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098365_n:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322860 SCANS=1321 59.012402 427.0 71.012299 478.0 82.136497 40.0 85.028099 49.0 89.023003 669.0 90.444504 45.0 97.629402 54.0 101.023003 225.0 113.023003 186.0 119.033699 213.0 121.028 48.0 128.891205 43.0 143.033005 78.0 151.111496 309.0 161.044205 66.0 164.018204 52.0 179.055405 229.0 195.1017 133.0 202.206802 51.0 239.091904 999.0 326.117493 196.0 341.139587 266.0 416.623688 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322861 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 220.0574 Da; putative annotation: N/A; putative formula: C12H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322861 SCANS=1322 51.910702 16.0 54.103001 16.0 56.7649 21.0 57.4533 17.0 61.539398 17.0 72.043999 182.0 72.847801 21.0 77.8396 17.0 78.174301 19.0 79.2267 22.0 85.039398 38.0 98.0233 23.0 98.034302 127.0 100.9244 19.0 127.050003 827.0 130.929901 41.0 140.045303 404.0 140.496307 19.0 153.039703 23.0 154.061203 432.0 155.056595 30.0 173.510406 21.0 185.650406 19.0 197.067307 999.0 217.585205 20.0 276.96521 23.0 350.131195 27.0 372.627686 21.0 417.123199 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322862 PEPMASS=951.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-1_Neg_high:scan:4522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322862 SCANS=1323 98.170197 24.0 171.004501 27.0 171.005707 25.0 178.284805 33.0 178.286102 49.0 178.287399 48.0 178.288696 28.0 222.998795 27.0 223.000595 27.0 241.004196 31.0 241.006195 79.0 241.008194 131.0 241.010193 158.0 241.012207 114.0 241.014206 61.0 281.239197 36.0 281.241699 98.0 281.244202 165.0 281.246704 208.0 281.249298 156.0 281.251801 88.0 281.254303 24.0 303.221985 31.0 303.224915 84.0 303.227692 146.0 303.230591 193.0 303.233398 153.0 303.236206 88.0 303.239105 27.0 417.230499 53.0 417.234985 87.0 417.239594 98.0 417.244202 67.0 417.24881 34.0 579.274292 41.0 579.281799 72.0 579.289307 94.0 579.296814 73.0 579.304321 43.0 601.270813 25.0 601.278687 25.0 883.470825 36.0 883.484924 132.0 883.499023 418.0 883.513123 738.0 883.527222 999.0 883.541321 819.0 883.55542 488.0 883.569519 182.0 883.583618 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322863 PEPMASS=387.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trehalose CollisionEnergy:102040 (delta mass: 46.2016 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:10917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322863 SCANS=1324 58.004799 17.0 59.009701 13.0 59.012699 235.0 59.0154 15.0 71.008797 17.0 71.012802 376.0 72.992203 27.0 73.028503 13.0 85.028801 22.0 87.007896 43.0 89.018799 17.0 89.023499 999.0 101.023598 433.0 113.023804 307.0 119.0252 12.0 119.034203 617.0 119.0429 16.0 125.023598 17.0 131.033905 83.0 143.033997 144.0 149.044601 68.0 161.044601 213.0 179.038101 10.0 179.054993 685.0 227.979996 10.0 321.321991 11.0 341.106689 966.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322864 PEPMASS=505.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.0833 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322864 SCANS=1325 59.012501 289.0 71.012497 272.0 72.9916 44.0 73.027901 34.0 85.028 72.0 89.023003 338.0 99.007103 42.0 101.023003 226.0 101.029198 20.0 109.027901 21.0 113.022903 128.0 116.927399 27.0 119.033699 94.0 123.044197 58.0 125.0233 21.0 130.086395 30.0 135.0439 43.0 146.035904 21.0 147.043396 21.0 151.075104 117.0 158.036102 39.0 161.022797 32.0 161.044907 70.0 163.075302 121.0 164.083099 294.0 164.096207 20.0 165.054306 38.0 165.090897 131.0 179.069901 54.0 180.078293 117.0 181.085999 999.0 207.101898 23.0 280.07309 80.0 281.081299 27.0 282.090607 25.0 283.097595 41.0 291.066711 21.0 292.074005 40.0 293.081696 27.0 294.088989 60.0 295.097809 110.0 307.099304 22.0 309.0755 60.0 310.08429 144.0 313.107208 114.0 323.057495 27.0 325.107086 253.0 327.145203 24.0 459.184509 48.0 505.187195 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322865 PEPMASS=402.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 207.9248 Da; putative annotation: N/A; putative formula: C3N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:5448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322865 SCANS=1326 115.920601 31.0 130.944199 19.0 158.940903 79.0 194.917603 999.0 208.121094 13.0 208.132904 24.0 302.894196 84.0 366.865509 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322866 PEPMASS=355.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 12S-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322866 SCANS=1327 59.013802 33.0 65.808502 11.0 69.034599 12.0 83.050301 12.0 107.086601 13.0 135.117905 23.0 139.1129 18.0 139.322906 10.0 141.200394 10.0 155.071304 55.0 163.112701 32.0 163.149597 25.0 173.468704 34.0 173.478302 25.0 179.107803 206.0 202.078796 61.0 203.180603 19.0 208.110504 60.0 257.227509 94.0 301.217285 193.0 319.197113 17.0 319.227814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322867 PEPMASS=457.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.0997 Da; putative annotation: N/A; putative formula: C11H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E1_698:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322867 SCANS=1328 53.6245 38.0 59.0131 794.0 59.837002 42.0 66.346703 39.0 71.013298 564.0 71.050003 51.0 73.0289 46.0 75.452904 40.0 89.024101 999.0 89.916 42.0 101.024399 388.0 108.369003 49.0 113.024399 185.0 115.039902 202.0 119.034897 113.0 131.035797 52.0 143.035202 71.0 161.044998 100.0 179.056107 786.0 287.110413 53.0 341.108307 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322868 PEPMASS=523.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoisolariciresinol (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322868 SCANS=1329 109.029503 38.0 121.029602 102.0 122.037399 174.0 123.045197 16.0 134.037399 10.0 135.045197 20.0 136.053101 25.0 147.045197 36.0 149.060898 12.0 161.060898 11.0 165.055695 351.0 179.071396 107.0 202.078796 14.0 209.082001 11.0 223.097702 16.0 298.121094 13.0 313.144714 13.0 315.12381 47.0 346.142212 114.0 361.165497 999.0 523.218079 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322869 PEPMASS=633.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097010_n:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322869 SCANS=1330 59.012402 76.0 71.012299 53.0 71.048599 12.0 73.027901 33.0 75.007004 14.0 78.957397 18.0 83.012398 11.0 85.028 39.0 89.023003 26.0 99.0075 13.0 99.0439 10.0 101.023003 97.0 113.023003 38.0 125.095901 64.0 126.099098 23.0 127.111504 83.0 153.091003 36.0 169.085907 84.0 170.089401 44.0 171.101807 438.0 197.082001 13.0 211.061005 11.0 299.165405 771.0 305.957886 11.0 461.218506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322870 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 152.0105 Da; putative annotation: Gallic acid CollisionEnergy:102040; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322870 SCANS=1331 52.475498 16.0 59.013802 80.0 69.034698 39.0 71.013802 48.0 78.010902 21.0 78.959198 124.0 79.018799 51.0 81.0345 27.0 82.678001 17.0 83.050301 30.0 85.029602 286.0 87.008698 59.0 89.0243 31.0 91.460701 20.0 93.034599 121.0 107.013901 999.0 107.021301 38.0 109.010803 17.0 109.029404 26.0 111.045197 42.0 125.024498 877.0 127.040703 52.0 144.822006 19.0 169.014404 977.0 173.044601 20.0 191.056396 793.0 191.074097 27.0 191.667801 18.0 205.897995 26.0 238.905197 24.0 256.946106 20.0 273.473785 22.0 297.119598 26.0 343.067688 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322871 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1062 Da; putative annotation: Massbank:RP023212 Gentiobiose|(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_13_HILICneg:scan:13212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322871 SCANS=1332 44.710098 176.0 56.536999 188.0 57.897499 201.0 59.014198 528.0 71.014198 450.0 81.184502 167.0 89.024803 622.0 101.024498 219.0 113.025101 176.0 113.738701 156.0 147.611801 170.0 341.109314 563.0 342.114105 999.0 490.849701 167.0 495.389008 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322872 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:5746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322872 SCANS=1333 54.6199 20.0 54.905201 20.0 59.013599 346.0 60.3778 24.0 71.013702 268.0 72.993103 41.0 77.221603 22.0 79.058998 22.0 85.029404 54.0 89.024101 300.0 97.107399 22.0 101.0242 115.0 113.0242 65.0 119.0345 69.0 139.848404 24.0 152.488907 23.0 154.071793 24.0 172.110306 24.0 179.056 31.0 216.395203 80.0 251.076904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322873 PEPMASS=485.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 144.0414 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322873 SCANS=1334 55.018398 73.0 56.300701 58.0 58.0019 59.0 59.013599 773.0 71.013702 999.0 72.992996 156.0 73.029701 77.0 73.075798 63.0 84.334297 69.0 85.029404 162.0 87.008301 78.0 89.0243 802.0 95.013603 96.0 97.029198 76.0 99.008598 71.0 101.024399 469.0 102.9673 61.0 113.0242 360.0 119.0354 299.0 131.034302 82.0 143.034805 153.0 161.045502 336.0 176.078003 60.0 179.055496 332.0 194.010101 79.0 221.066101 280.0 258.914307 63.0 304.884491 272.0 343.361511 73.0 364.105988 71.0 445.646515 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322874 PEPMASS=697.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 504.17 Da; putative annotation: (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid; putative formula: C25H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_17:scan:5499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322874 SCANS=1335 59.012699 78.0 71.012703 68.0 72.991997 156.0 73.028297 36.0 75.007698 11.0 85.028297 73.0 89.023201 87.0 95.012703 16.0 101.023201 71.0 103.002502 114.0 113.023201 256.0 129.018204 34.0 131.033798 84.0 133.013199 32.0 157.013199 31.0 163.023605 23.0 175.023605 40.0 192.990005 11.0 193.034302 999.0 193.069595 32.0 194.037994 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322875 PEPMASS=347.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 172.1452 Da; putative annotation: N/A; putative formula: C10H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322875 SCANS=1336 57.033901 81.0 59.013302 77.0 71.012497 195.0 71.0131 349.0 71.013702 474.0 71.014198 385.0 71.014801 224.0 72.992104 142.0 72.992699 210.0 72.993301 189.0 72.993896 111.0 75.007103 84.0 75.007698 171.0 75.008301 260.0 75.008904 245.0 75.009499 149.0 85.027199 76.0 85.027901 256.0 85.028603 478.0 85.029404 683.0 85.030098 600.0 85.030899 364.0 85.031601 147.0 87.008499 146.0 87.0093 142.0 87.010101 86.0 95.012199 123.0 95.0131 218.0 95.014 277.0 95.014801 206.0 95.015701 115.0 99.007401 121.0 99.008301 198.0 99.0093 214.0 99.010201 144.0 99.011101 74.0 113.020798 98.0 113.021896 363.0 113.023102 691.0 113.0242 999.0 113.025398 884.0 113.026497 539.0 113.027603 224.0 171.133804 231.0 171.135895 551.0 171.138 893.0 171.140198 982.0 171.142303 671.0 171.144394 352.0 171.1465 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322876 PEPMASS=352.835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057151 Chloralose (delta mass: 45.8804 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2025_neg:scan:4902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322876 SCANS=1337 55.018299 11.0 59.013302 214.0 71.013496 704.0 73.029198 234.0 83.013603 40.0 85.029297 199.0 87.008598 31.0 89.0243 65.0 95.013702 29.0 97.029404 28.0 99.008698 114.0 101.0243 676.0 113.0243 498.0 116.906998 391.0 125.0243 32.0 129.019196 17.0 143.034805 83.0 159.0298 173.0 161.045395 999.0 189.040405 184.0 225.017197 18.0 306.954712 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322877 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 252.0637 Da; putative annotation: N/A; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322877 SCANS=1338 52.8694 13.0 53.5359 15.0 59.013599 164.0 71.013702 119.0 72.989304 25.0 72.992996 328.0 73.029297 50.0 85.029297 84.0 87.008202 15.0 89.024399 197.0 91.150497 16.0 95.013901 23.0 101.0243 126.0 103.003601 285.0 113.016296 18.0 113.024399 490.0 113.031097 12.0 113.032402 21.0 125.0243 28.0 129.019608 76.0 131.034805 175.0 133.014496 41.0 140.213501 18.0 157.014694 44.0 161.504593 16.0 163.024796 37.0 175.024796 88.0 181.451004 17.0 193.017395 35.0 193.022095 21.0 193.035202 999.0 230.013794 23.0 233.046295 26.0 253.994705 16.0 269.066406 148.0 319.066711 30.0 445.098694 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322878 PEPMASS=1126.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 920.998 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_3176:scan:9 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322878 SCANS=1339 75.605003 30.0 87.007301 156.0 87.815102 22.0 111.008003 999.0 112.011299 30.0 122.880096 17.0 130.999603 25.0 143.034698 297.0 145.015106 30.0 173.011505 55.0 187.018707 30.0 205.034302 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322879 PEPMASS=458.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 267.9389 Da; putative annotation: N/A; putative formula: C7H4N4P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-SIR12d:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322879 SCANS=1340 57.032902 18.0 85.027802 108.0 87.007103 196.0 111.007202 922.0 117.0177 44.0 129.017899 64.0 173.007797 60.0 191.018707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322880 PEPMASS=281.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 146.0835 Da; putative annotation: N/A; putative formula: C9H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-02:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322880 SCANS=1341 57.0326 23.0 57.034 306.0 59.013302 22.0 69.034103 52.0 71.013397 15.0 71.049797 23.0 73.029099 27.0 79.055 16.0 81.070602 23.0 83.049896 24.0 95.050102 23.0 96.959999 27.0 101.0606 21.0 111.045303 49.0 121.065903 45.0 123.045303 222.0 123.081596 344.0 124.048798 20.0 124.085098 38.0 125.060898 18.0 135.012299 365.0 135.081802 60.0 137.097397 69.0 139.076508 20.0 141.055893 18.0 151.1129 108.0 151.767502 15.0 153.092606 18.0 155.071594 53.0 156.624802 15.0 157.086899 17.0 167.071701 23.0 177.129196 21.0 193.098495 29.0 193.123795 38.0 195.066696 60.0 195.139297 53.0 215.069199 302.0 219.114304 16.0 221.1194 17.0 221.155106 50.0 237.113403 999.0 237.150101 18.0 238.117004 154.0 239.129196 471.0 239.1651 62.0 263.1297 19.0 281.046112 104.0 281.103607 236.0 281.139893 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322881 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 256.1675 Da; putative annotation: N/A; putative formula: C14H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:9703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322881 SCANS=1342 53.0411 94.0 59.0131 561.0 61.987701 247.0 71.013298 476.0 76.213203 107.0 82.223396 99.0 85.028999 185.0 89.024101 999.0 91.914703 135.0 93.838501 103.0 101.0242 307.0 101.060699 234.0 101.429398 141.0 104.245697 114.0 111.6362 108.0 113.024399 194.0 119.035004 418.0 124.499298 106.0 124.688499 108.0 125.024597 204.0 149.045593 145.0 161.045303 134.0 167.6586 109.0 169.014206 371.0 179.056107 370.0 209.154404 174.0 232.0298 128.0 255.399399 121.0 298.470703 109.0 300.998108 124.0 342.686798 115.0 358.62851 113.0 359.069489 159.0 389.217804 181.0 390.221313 196.0 394.61731 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322882 PEPMASS=319.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 90.0018 Da; putative annotation: N/A; putative formula: C6H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322882 SCANS=1343 78.957802 242.0 96.9701 999.0 97.385902 49.0 101.023697 67.0 138.979706 137.0 192.9935 46.0 229.008301 201.0 319.0495 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322883 PEPMASS=584.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Pro (delta mass: 342.1151 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_11:scan:4501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322883 SCANS=1344 58.028198 12.0 70.028397 53.0 109.039299 15.0 114.054398 322.0 127.049698 92.0 198.123901 31.0 242.113693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322884 PEPMASS=416.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 75.0319 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322884 SCANS=1345 59.0144 116.0 71.013397 33.0 74.026398 17.0 87.008598 12.0 89.024803 132.0 101.024498 33.0 113.024101 29.0 119.034103 52.0 131.034698 11.0 143.033493 26.0 161.044907 47.0 179.055695 175.0 202.047699 11.0 284.123596 13.0 341.109802 999.0 416.139191 16.0 416.167786 16.0 416.195099 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322885 PEPMASS=363.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 186.1256 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322885 SCANS=1346 58.0298 67.0 74.024803 90.0 99.056396 163.0 131.045898 23.0 133.043793 19.0 143.046295 852.0 143.057602 14.0 143.107895 12.0 177.033905 999.0 363.158997 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322886 PEPMASS=435.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 266.2596 Da; putative annotation: N/A; putative formula: C14H30N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:7380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322886 SCANS=1347 53.528999 34.0 61.196098 44.0 62.958801 40.0 69.083 197.0 69.087303 174.0 78.957397 69.0 96.781898 103.0 109.028801 37.0 122.035797 113.0 123.043602 445.0 151.038696 999.0 152.143494 43.0 152.995102 69.0 316.653412 43.0 368.082214 37.0 415.494904 39.0 435.200714 51.0 435.349609 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322887 PEPMASS=207.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 37.9738 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322887 SCANS=1348 50.6852 20.0 51.069599 23.0 52.719299 22.0 54.416199 24.0 55.3134 24.0 65.2258 23.0 69.594002 22.0 71.669296 22.0 103.039398 63.0 122.037201 124.0 123.044899 462.0 151.039703 999.0 169.050293 172.0 173.459106 79.0 207.040497 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322888 PEPMASS=197.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 60.0056 Da; putative annotation: N/A; putative formula: C2H4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:3456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322888 SCANS=1349 79.956398 16.0 79.9571 21.0 79.957802 17.0 108.019997 15.0 108.021004 21.0 108.022102 17.0 108.023102 11.0 109.028297 11.0 109.029404 16.0 109.030502 14.0 136.014206 20.0 136.015701 33.0 136.017197 37.0 136.018707 25.0 136.020203 13.0 137.015396 15.0 137.016907 18.0 137.018402 48.0 137.020004 172.0 137.0215 477.0 137.022995 805.0 137.024506 999.0 137.026001 747.0 137.027603 426.0 137.029099 136.0 137.030594 38.0 137.032104 15.0 137.033707 12.0 153.092102 11.0 154.048706 15.0 154.050507 16.0 154.052307 10.0 197.037201 16.0 197.039795 47.0 197.042404 89.0 197.045105 127.0 197.047699 111.0 197.050293 66.0 197.052902 26.0 197.060806 15.0 197.0634 35.0 197.066101 57.0 197.068695 61.0 197.071304 43.0 197.073898 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322889 PEPMASS=529.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:10104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322889 SCANS=1350 50.294399 50.0 52.105801 45.0 54.300999 52.0 54.348499 45.0 63.286598 55.0 83.937103 63.0 85.126701 64.0 91.912003 131.0 91.914703 136.0 98.758698 64.0 105.248497 61.0 105.464203 56.0 105.821404 61.0 108.821404 61.0 109.445198 53.0 111.519302 58.0 112.985802 60.0 113.0243 62.0 125.024399 76.0 130.2314 78.0 130.429993 60.0 130.5159 67.0 136.053802 72.0 146.527695 62.0 163.0401 69.0 169.014694 144.0 186.122406 67.0 202.450394 72.0 202.795105 65.0 226.597397 68.0 313.145111 80.0 322.104187 74.0 331.156799 130.0 332.814087 69.0 373.404602 75.0 493.207397 999.0 494.210785 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322890 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0319 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322890 SCANS=1351 50.736801 84.0 57.195202 77.0 59.013199 950.0 62.4417 102.0 67.580399 91.0 71.013298 553.0 72.016502 92.0 78.958603 155.0 85.029099 258.0 87.008598 604.0 89.024101 999.0 91.913101 101.0 92.615303 89.0 95.013496 129.0 96.959801 278.0 96.969299 988.0 101.0242 639.0 101.182701 114.0 104.159203 88.0 106.018501 88.0 112.274399 86.0 113.024498 916.0 117.718697 88.0 119.035004 405.0 131.563293 92.0 139.558105 115.0 144.228897 92.0 152.766403 100.0 161.045593 145.0 172.435593 117.0 172.913803 93.0 176.042892 167.0 179.055893 308.0 188.729797 98.0 189.049606 102.0 198.917801 160.0 216.888306 135.0 216.928406 365.0 257.499207 112.0 290.047607 111.0 292.2164 97.0 293.087799 501.0 299.434692 101.0 337.078186 271.0 341.109314 240.0 376.798309 108.0 377.084106 179.0 380.245514 109.0 469.512787 118.0 517.141174 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322891 PEPMASS=611.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322891 SCANS=1352 57.033199 26.0 59.012501 752.0 71.012497 197.0 72.991501 36.0 73.027901 54.0 83.012398 51.0 85.028099 68.0 87.007401 34.0 89.023003 397.0 91.799004 112.0 93.033401 22.0 95.012199 23.0 99.0438 169.0 101.023003 261.0 113.023003 155.0 119.033699 177.0 123.044098 26.0 125.022797 21.0 128.034195 28.0 131.034103 26.0 135.044205 138.0 137.023193 86.0 151.002396 96.0 161.023407 82.0 161.044907 36.0 165.127808 63.0 167.033798 26.0 179.033997 42.0 179.055496 24.0 189.128098 58.0 207.138504 197.0 209.117599 543.0 225.148804 128.0 227.127304 23.0 251.128906 188.0 269.139313 999.0 270.143188 31.0 275.128998 51.0 281.068207 22.0 287.055115 40.0 287.151794 37.0 293.14151 22.0 300.542603 26.0 301.034302 128.0 302.038513 105.0 303.041504 85.0 311.148987 29.0 389.183594 23.0 449.202911 157.0 588.753113 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322892 PEPMASS=345.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 164.0479 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_1:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322892 SCANS=1353 59.013 57.0 67.866699 26.0 71.012901 82.0 72.992401 64.0 73.028397 40.0 80.964203 30.0 85.028603 49.0 86.365196 27.0 87.007896 54.0 89.023399 90.0 97.029099 32.0 101.023499 100.0 111.044403 60.0 113.024002 31.0 122.036499 497.0 123.043999 33.0 125.023804 33.0 125.059601 29.0 137.023499 39.0 137.059998 999.0 137.071899 46.0 151.0392 37.0 151.0755 34.0 163.059998 71.0 181.050201 737.0 181.070908 228.0 220.684692 82.0 299.11499 38.0 345.062988 44.0 345.105591 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322893 PEPMASS=429.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 260.214 Da; putative annotation: N/A; putative formula: C18H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:01_Blank_st_1:scan:5019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322893 SCANS=1354 55.815102 23.0 58.929298 24.0 72.512001 25.0 72.658203 29.0 114.421204 28.0 121.960701 27.0 122.037201 55.0 123.044998 267.0 151.039993 999.0 175.034393 24.0 186.391098 24.0 217.089005 24.0 252.986099 26.0 275.202515 30.0 281.527405 26.0 350.9021 30.0 365.965393 23.0 373.594788 24.0 429.213013 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322894 PEPMASS=527.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 348.1229 Da; putative annotation: N/A; putative formula: C12H16N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322894 SCANS=1355 59.012299 573.0 68.144203 184.0 71.012199 602.0 77.064102 175.0 82.698502 171.0 86.362801 177.0 89.023003 618.0 90.109596 201.0 101.022797 180.0 113.022598 196.0 119.033897 203.0 179.055298 314.0 180.446198 217.0 200.298294 221.0 216.647995 193.0 271.097412 999.0 376.990204 213.0 485.779114 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322895 PEPMASS=525.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2`-Deoxyinosine (delta mass: 274.0691 Da; putative annotation: N/A; putative formula: C14H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_10_HILICneg:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322895 SCANS=1356 56.914101 15.0 76.654099 14.0 81.394501 15.0 94.756599 14.0 96.960297 60.0 135.031494 704.0 145.871002 16.0 161.046997 76.0 177.404694 14.0 251.078995 999.0 525.149414 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322896 PEPMASS=313.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0491 Da; putative annotation: N/A; putative formula: C5H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322896 SCANS=1357 55.018101 21.0 57.0336 16.0 58.005402 136.0 59.013199 965.0 71.013298 885.0 71.017502 17.0 72.992599 153.0 73.0289 44.0 77.693398 13.0 83.013397 33.0 85.029198 177.0 87.008698 72.0 89.0242 999.0 95.013702 56.0 101.0177 25.0 101.024399 437.0 104.618896 11.0 113.024498 249.0 116.361 11.0 117.019302 14.0 119.034897 401.0 121.040703 286.0 131.034805 46.0 133.050903 16.0 143.034805 84.0 149.045395 48.0 151.061295 305.0 157.361298 15.0 161.045593 151.0 179.056107 661.0 222.845993 12.0 253.083099 52.0 313.114105 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322897 PEPMASS=421.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 132.092 Da; putative annotation: N/A; putative formula: C4H13N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322897 SCANS=1358 59.012299 13.0 99.043503 11.0 109.028297 65.0 123.0439 34.0 125.023102 98.0 137.023193 111.0 149.023193 18.0 150.031204 19.0 151.039001 46.0 153.054596 27.0 161.059692 24.0 163.038605 16.0 165.018402 42.0 165.054794 66.0 167.033798 23.0 179.034393 63.0 187.0392 22.0 188.046997 11.0 195.065796 22.0 203.071106 76.0 205.0504 62.0 225.075302 11.0 227.071793 14.0 245.082108 188.0 247.061707 12.0 289.072296 999.0 421.1138 27.0 421.163208 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322898 PEPMASS=764.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoiberin CollisionEnergy:205060 (delta mass: 342.1173 Da; putative annotation: N/A; putative formula: C23H19OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322898 SCANS=1359 54.6301 14.0 59.388302 13.0 61.3382 15.0 63.961399 22.0 68.023903 16.0 71.625198 14.0 74.989899 271.0 75.274696 13.0 79.956299 159.0 80.487602 15.0 80.964203 27.0 84.931099 14.0 85.028503 15.0 92.8769 13.0 95.951103 702.0 96.959 999.0 97.065697 16.0 114.383102 13.0 114.776398 14.0 116.016403 16.0 120.3004 13.0 140.972 15.0 148.168106 14.0 164.001602 16.0 173.3806 13.0 176.931396 12.0 183.1922 13.0 195.973801 65.0 259.012787 38.0 271.799286 16.0 273.660889 15.0 278.400787 13.0 303.460205 29.0 358.026886 107.0 365.316895 18.0 376.256897 17.0 397.454498 13.0 422.025085 394.0 559.716492 16.0 591.260925 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322899 PEPMASS=1015.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 688.2599 Da; putative annotation: N/A; putative formula: C24H46N6O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:8006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322899 SCANS=1360 59.013199 23.0 71.013298 15.0 83.049698 103.0 89.024002 19.0 101.024101 10.0 109.029297 39.0 119.034798 11.0 121.029404 145.0 147.045105 50.0 161.060699 10.0 179.071304 60.0 203.071396 28.0 205.086899 491.0 206.090195 55.0 325.108093 88.0 326.111389 16.0 327.12381 999.0 328.127106 176.0 507.186798 127.0 508.190704 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322900 PEPMASS=519.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 260.0951 Da; putative annotation: N/A; putative formula: C17H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322900 SCANS=1361 78.962097 16.0 96.973198 181.0 138.985001 33.0 168.997101 49.0 199.009293 90.0 223.009293 10.0 259.03241 999.0 519.072571 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322901 PEPMASS=349.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 175.0637 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_03:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322901 SCANS=1362 128.049393 65.0 130.065308 999.0 130.075302 22.0 174.043106 13.0 174.055496 890.0 192.981003 11.0 305.489685 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322902 PEPMASS=335.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2`-Deoxyinosine (delta mass: 83.9616 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_3_HILICneg:scan:4765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322902 SCANS=1363 45.6521 16.0 61.988701 23.0 73.912598 16.0 79.958099 20.0 80.965401 22.0 108.232803 16.0 124.007401 41.0 125.873802 34.0 132.822998 16.0 135.031403 701.0 152.565704 15.0 160.842407 37.0 161.047302 70.0 251.078796 999.0 252.079102 21.0 262.965088 30.0 314.990814 17.0 321.0867 17.0 334.991791 47.0 335.124512 99.0 335.195587 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322903 PEPMASS=1247.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 624.206 Da; putative annotation: N/A; putative formula: C43H32N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322903 SCANS=1364 113.023598 30.0 125.023499 14.0 133.028503 39.0 135.044296 43.0 161.023407 429.0 162.026794 19.0 173.5466 33.0 179.033997 23.0 315.107697 17.0 461.165588 122.0 623.197388 999.0 624.200989 139.0 769.252991 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322904 PEPMASS=203.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglycylglycine (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322904 SCANS=1365 58.029499 38.0 70.0298 26.0 73.040703 13.0 74.024696 491.0 87.056297 999.0 88.040298 45.0 98.024597 66.0 99.056198 11.0 102.055901 10.0 113.0355 12.0 115.087601 13.0 116.071602 19.0 128.035294 18.0 129.066895 136.0 129.103302 78.0 131.046097 26.0 141.066895 34.0 141.103302 64.0 145.061707 21.0 155.082596 20.0 159.077606 13.0 173.056702 461.0 173.092896 212.0 185.056793 32.0 203.0681 34.0 203.103699 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322905 PEPMASS=263.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:5129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322905 SCANS=1366 70.028397 15.0 72.0075 11.0 95.023804 20.0 111.018898 25.0 113.034302 211.0 114.018303 136.0 131.044998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322906 PEPMASS=341.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 166.0952 Da; putative annotation: N/A; putative formula: C6H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322906 SCANS=1367 57.033501 90.0 57.033901 135.0 57.034302 123.0 59.013302 114.0 71.012299 215.0 71.012901 387.0 71.013397 538.0 71.014 457.0 71.014603 275.0 71.015099 105.0 72.992104 128.0 72.992699 193.0 72.993301 181.0 72.993896 111.0 75.0075 89.0 75.008202 142.0 75.008797 148.0 75.009399 96.0 85.027603 253.0 85.028397 511.0 85.029099 778.0 85.0298 749.0 85.030602 474.0 85.031303 219.0 87.008202 124.0 87.009003 137.0 87.009804 93.0 95.012802 144.0 95.013702 196.0 95.014603 160.0 95.015503 94.0 99.007004 100.0 99.008003 170.0 99.008904 205.0 99.009804 149.0 113.0205 88.0 113.021599 312.0 113.022697 645.0 113.023903 999.0 113.025002 995.0 113.026199 640.0 113.027298 306.0 121.101601 112.0 121.102898 111.0 165.087708 286.0 165.089706 534.0 165.091705 765.0 165.093704 672.0 165.095703 411.0 165.097702 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322907 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of octopamine - 30.0 eV (delta mass: 25.9798 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322907 SCANS=1368 50.003799 12.0 59.014 64.0 79.957603 48.0 106.066498 459.0 108.045998 15.0 116.051003 12.0 130.993103 65.0 134.007599 18.0 134.025299 36.0 134.0616 999.0 136.077393 15.0 150.056503 22.0 163.028198 61.0 177.904007 29.0 177.948196 14.0 177.9646 81.0 177.997101 17.0 178.006897 23.0 178.016006 48.0 178.026001 17.0 178.034698 22.0 178.051605 427.0 178.061295 16.0 178.071594 27.0 178.087906 36.0 178.096603 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322908 PEPMASS=639.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0503 Da; putative annotation: N/A; putative formula: C6H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322908 SCANS=1369 108.020302 65.0 113.026802 47.0 122.035797 58.0 145.029694 472.0 163.036804 52.0 189.103104 43.0 239.496704 42.0 299.185089 44.0 313.149994 33.0 325.088287 51.0 331.154785 220.0 431.21579 257.0 475.195587 97.0 493.206909 999.0 593.26709 383.0 594.262512 98.0 639.225098 361.0 639.258118 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322909 PEPMASS=719.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 360.1538 Da; putative annotation: N/A; putative formula: C17H31O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3038:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322909 SCANS=1370 83.051201 12.0 109.028999 32.0 121.0289 38.0 135.046906 15.0 147.042999 21.0 203.074203 11.0 205.087006 78.0 237.115997 123.0 249.106903 16.0 325.108398 12.0 327.122406 31.0 357.13269 66.0 358.136505 44.0 359.150299 999.0 360.159088 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322910 PEPMASS=621.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 296.2242 Da; putative annotation: N/A; putative formula: C20H28N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_RC5_01_3163:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322910 SCANS=1371 183.006607 22.0 197.025803 31.0 297.87149 13.0 323.166595 22.0 325.186798 999.0 326.188507 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322911 PEPMASS=277.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322911 SCANS=1372 58.028198 33.0 76.193497 31.0 76.345802 31.0 79.9561 227.0 85.234596 35.0 96.958504 81.0 121.028397 71.0 122.035896 69.0 123.0075 81.0 131.188599 36.0 138.031097 125.0 140.879898 35.0 142.878906 34.0 153.055099 142.0 166.997498 131.0 182.021393 999.0 182.057205 370.0 191.367798 37.0 193.533401 35.0 197.044907 799.0 197.0811 317.0 235.721497 33.0 242.159897 40.0 256.374603 34.0 277.039001 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322912 PEPMASS=542.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 234.0484 Da; putative annotation: N/A; putative formula: C7H10N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322912 SCANS=1373 53.615002 14.0 83.2603 18.0 87.008598 999.0 87.014 39.0 92.063904 20.0 93.039101 17.0 98.0606 19.0 106.516899 16.0 119.034897 75.0 121.439102 20.0 155.537598 18.0 170.045502 234.0 233.042007 99.0 250.317307 17.0 290.089386 29.0 308.098694 269.0 351.646088 20.0 443.267792 18.0 462.093689 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322913 PEPMASS=248.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indolelactic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:6310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322913 SCANS=1374 82.0317 155.0 98.023201 38.0 100.037201 76.0 102.7323 51.0 103.054199 148.0 116.049797 571.0 118.067001 28.0 128.047501 279.0 128.056305 57.0 129.058899 58.0 130.066605 575.0 140.055099 60.0 142.063095 527.0 147.044601 504.0 156.045303 87.0 157.048904 64.0 157.554199 16.0 158.060501 999.0 164.070908 743.0 186.052994 362.0 186.083694 35.0 186.100998 35.0 204.063705 678.0 248.054993 80.0 248.092896 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322914 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322914 SCANS=1375 59.012699 49.0 71.012802 42.0 72.991997 23.0 75.007698 999.0 89.0233 103.0 101.023399 30.0 113.023399 25.0 119.033997 52.0 131.033997 14.0 143.034302 17.0 161.044296 17.0 179.055298 76.0 216.6745 11.0 341.108307 317.0 371.120697 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322915 PEPMASS=351.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 176.0542 Da; putative annotation: N/A; putative formula: C4H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322915 SCANS=1376 72.008003 44.0 89.0345 338.0 115.013901 48.0 132.040405 999.0 158.019806 11.0 175.046494 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322916 PEPMASS=312.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322916 SCANS=1377 51.2061 12.0 55.356701 15.0 57.711498 16.0 59.013599 111.0 63.988899 14.0 64.033096 15.0 71.013603 66.0 72.992996 195.0 73.029404 21.0 85.029404 27.0 89.0243 126.0 96.959999 506.0 101.0243 57.0 103.003601 170.0 112.531898 17.0 113.0243 244.0 124.9916 70.0 129.019394 35.0 131.034805 98.0 133.014404 27.0 157.014297 23.0 163.024796 39.0 175.024796 51.0 176.935898 18.0 193.017303 35.0 193.021606 16.0 193.035202 999.0 208.3927 17.0 223.624405 22.0 239.114807 47.0 252.845795 17.0 269.007599 46.0 312.998108 120.0 313.041199 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322917 PEPMASS=431.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 244.1667 Da; putative annotation: N/A; putative formula: C13H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322917 SCANS=1378 97.064201 78.0 123.080002 37.0 125.095596 999.0 143.1064 14.0 169.085693 11.0 187.096497 952.0 261.134308 195.0 431.228485 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322918 PEPMASS=233.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 102.0311 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-2-E100_IR002__087:scan:5058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322918 SCANS=1379 59.012199 88.0 70.028198 41.0 71.023499 12.0 72.0075 16.0 80.189102 11.0 92.505302 11.0 95.023399 127.0 98.0233 16.0 111.018303 22.0 113.034103 483.0 113.041702 19.0 114.017998 272.0 131.0448 999.0 233.154205 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322919 PEPMASS=638.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 361.0769 Da; putative annotation: N/A; putative formula: C13H11N7O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322919 SCANS=1380 83.930702 42.0 85.946404 14.0 99.925598 38.0 100.933601 16.0 101.941704 10.0 107.050003 68.0 121.029297 294.0 127.112602 466.0 129.128098 19.0 134.037201 999.0 134.048203 20.0 135.044907 59.0 147.008606 96.0 159.962402 23.0 165.018997 11.0 177.972397 12.0 187.957108 20.0 203.952194 103.0 204.960205 29.0 205.160004 56.0 205.946594 15.0 205.967697 286.0 212.051193 56.0 214.067596 31.0 221.962799 36.0 230.061295 15.0 232.077393 98.0 233.154907 109.0 247.942398 80.0 248.950302 19.0 249.931198 15.0 249.957794 165.0 277.145111 942.0 316.077515 34.0 318.093414 22.0 342.186005 20.0 360.067902 15.0 362.083588 28.0 378.075714 12.0 490.204193 114.0 638.22113 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322920 PEPMASS=366.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 235.1533 Da; putative annotation: N/A; putative formula: C9H21N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322920 SCANS=1381 70.029198 25.0 72.008499 22.0 95.024101 47.0 113.034599 307.0 114.018501 175.0 129.011398 12.0 131.044998 999.0 131.062302 17.0 132.048294 12.0 173.539703 120.0 299.09729 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322921 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060120:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322921 SCANS=1382 72.822601 11.0 75.205597 10.0 85.029503 108.0 86.868797 11.0 90.265198 11.0 95.013802 114.0 99.008598 12.0 101.668404 12.0 103.003601 28.0 108.437698 10.0 108.502403 11.0 113.0243 999.0 117.018898 12.0 131.338196 10.0 131.421494 12.0 131.459702 17.0 131.470093 36.0 131.477905 36.0 131.486298 27.0 131.490799 27.0 131.496399 29.0 131.501205 30.0 131.505707 13.0 131.567795 12.0 137.400803 10.0 157.013107 12.0 162.089905 11.0 166.032898 66.0 175.024506 713.0 180.023697 10.0 183.457306 10.0 198.668396 15.0 235.832199 10.0 251.577393 11.0 277.071289 39.0 277.144012 20.0 285.635406 11.0 292.074707 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322922 PEPMASS=240.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tryptophol (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060153:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322922 SCANS=1383 58.446201 17.0 79.957497 12.0 80.965401 24.0 96.960197 33.0 130.065994 11.0 131.476898 11.0 131.492996 12.0 131.501404 17.0 160.076706 999.0 161.080002 99.0 210.023193 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322923 PEPMASS=426.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 247.0843 Da; putative annotation: N/A; putative formula: C13H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322923 SCANS=1384 58.004299 11.0 59.012299 457.0 69.032997 29.0 71.012299 822.0 72.991501 18.0 73.027901 74.0 81.033096 50.0 83.012398 40.0 85.028 101.0 87.007202 21.0 89.022903 999.0 95.012398 24.0 97.028099 92.0 99.007401 40.0 101.023003 289.0 111.007401 19.0 113.023003 221.0 115.038696 15.0 119.033798 34.0 125.023102 341.0 131.033905 276.0 135.044907 11.0 139.039001 13.0 143.033905 70.0 149.044403 241.0 159.028503 25.0 161.044495 392.0 173.044495 19.0 175.039001 22.0 188.055603 42.0 189.054703 14.0 191.055496 95.0 205.034897 16.0 233.066406 79.0 293.087585 192.0 358.060699 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322924 PEPMASS=651.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 310.2513 Da; putative annotation: N/A; putative formula: C19H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:4267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322924 SCANS=1385 50.142101 15.0 53.7355 16.0 58.337799 15.0 59.012199 231.0 59.014702 18.0 62.310699 14.0 67.347603 16.0 70.910103 15.0 71.012199 211.0 71.015503 21.0 73.028 20.0 73.4645 16.0 85.027901 36.0 87.007301 73.0 89.022903 455.0 91.863701 24.0 91.8685 18.0 95.012604 29.0 99.755997 17.0 101.023003 232.0 112.984299 35.0 113.022903 159.0 119.0336 202.0 121.467201 17.0 131.033493 29.0 143.033798 69.0 161.044693 62.0 174.9552 408.0 179.055298 159.0 236.106903 16.0 242.9431 125.0 261.847198 19.0 279.388214 19.0 281.248413 999.0 295.263611 60.0 307.529694 20.0 310.930695 50.0 323.098785 146.0 341.108887 366.0 434.473602 21.0 605.354187 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322925 PEPMASS=635.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Raffinose (delta mass: 132.055 Da; putative annotation: N/A; putative formula: C5H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322925 SCANS=1386 113.035301 50.0 114.020302 28.0 131.045502 276.0 179.055298 34.0 221.065704 30.0 293.099213 18.0 323.098297 18.0 341.110199 28.0 503.161896 999.0 504.170288 15.0 633.128601 15.0 635.118286 13.0 635.166321 15.0 635.21637 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322926 PEPMASS=649.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 476.1309 Da; putative annotation: N/A; putative formula: C22H23N8O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:6348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322926 SCANS=1387 72.991402 22.0 83.012199 10.0 85.027802 205.0 101.022598 13.0 111.007202 999.0 129.017807 129.0 137.022995 15.0 154.997101 202.0 173.007797 354.0 189.054199 11.0 193.049393 40.0 281.066406 13.0 475.125702 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322927 PEPMASS=819.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 610.2894 Da; putative annotation: N/A; putative formula: C25H48N4O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl5:scan:9336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322927 SCANS=1388 61.9865 10.0 84.020103 11.0 85.027802 251.0 129.017395 28.0 133.012894 19.0 147.028305 17.0 179.034103 10.0 191.018402 217.0 209.029205 999.0 279.231201 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322928 PEPMASS=499.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 312.2242 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322928 SCANS=1389 61.9884 16.0 97.064796 67.0 113.0942 14.0 123.079697 23.0 125.096497 999.0 135.023102 12.0 139.110397 14.0 143.109207 40.0 145.041901 12.0 147.040695 12.0 155.106995 30.0 157.088898 10.0 169.087296 175.0 169.125504 31.0 170.115906 11.0 171.102203 103.0 172.059799 16.0 181.121597 14.0 183.133194 14.0 185.1194 12.0 187.097 889.0 197.119995 25.0 199.130707 64.0 201.106293 46.0 209.119202 16.0 211.133804 79.0 265.1539 23.0 275.196686 10.0 293.173096 14.0 293.18219 16.0 293.208099 52.0 309.209991 11.0 311.216797 18.0 311.237701 14.0 329.228394 86.0 340.225189 30.0 367.277802 12.0 401.322815 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322929 PEPMASS=217.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenethyl alcohol (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0020_MX746106_negBA_66-066:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322929 SCANS=1390 53.037399 21.0 79.954002 54.0 93.031998 31.0 106.0429 121.0 107.0485 59.0 119.0467 120.0 135.038696 17.0 137.059494 999.0 217.014206 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322930 PEPMASS=1155.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100821 Vitexin-2''-O-rhamnoside|Vitx-2pp-Rha|2-O-Rhamnosylvitexin|Apigenin-8-C-glucoside-2'-rhamnoside|Vitexin-4'-Rhamnoside (delta mass: 578.1648 Da; putative annotation: N/A; putative formula: C28H26N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322930 SCANS=1391 92.1791 14.0 117.033203 84.0 125.023003 39.0 131.012894 11.0 161.023499 13.0 173.023605 51.0 175.002701 62.0 269.04541 14.0 281.046295 14.0 282.053009 11.0 283.060913 57.0 293.045807 999.0 294.049103 126.0 311.056793 115.0 312.059387 16.0 323.054108 12.0 341.066315 13.0 413.088013 198.0 414.091187 29.0 457.116302 12.0 577.156921 566.0 578.159485 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322931 PEPMASS=709.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 347.0593 Da; putative annotation: N/A; putative formula: C13H18NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322931 SCANS=1392 78.957497 999.0 96.968102 79.0 150.040894 21.0 150.978394 11.0 167.019806 16.0 210.999603 168.0 222.982498 18.0 277.921387 12.0 321.07019 10.0 346.052887 63.0 347.039398 40.0 362.048492 954.0 363.050507 23.0 523.712524 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322932 PEPMASS=398.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dAMP CollisionEnergy:102040 (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_A7_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322932 SCANS=1393 54.213299 19.0 55.844101 19.0 59.051998 19.0 62.180401 19.0 67.503998 27.0 68.129402 20.0 75.769402 23.0 78.957802 999.0 81.486298 24.0 83.972099 24.0 85.945 22.0 87.563004 24.0 87.614098 22.0 92.3274 25.0 93.300102 22.0 96.968498 393.0 106.928299 23.0 134.046402 578.0 136.501099 24.0 147.920807 31.0 149.936203 55.0 150.1866 23.0 176.995605 203.0 193.926193 25.0 195.006195 592.0 235.716599 28.0 254.619995 29.0 294.621185 31.0 306.0401 27.0 330.062103 934.0 334.446808 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322933 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322933 SCANS=1394 57.032501 46.0 57.0345 399.0 57.696098 73.0 58.742802 50.0 59.011501 78.0 59.013901 884.0 68.996002 72.0 70.797897 60.0 71.013802 280.0 73.029503 229.0 78.9589 160.0 84.032204 62.0 85.0298 116.0 86.582001 73.0 89.024399 243.0 91.460197 205.0 101.0243 240.0 113.024696 138.0 119.034897 106.0 123.045303 116.0 135.045502 617.0 161.082901 86.0 179.843201 73.0 243.100494 90.0 265.542786 83.0 280.210785 83.0 297.098114 172.0 315.109314 999.0 323.135101 106.0 357.117706 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322934 PEPMASS=353.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 180.0423 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN24b:scan:9200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322934 SCANS=1395 72.991402 33.0 83.012398 12.0 85.027901 179.0 96.958504 22.0 101.022697 18.0 111.007202 999.0 117.017799 25.0 129.017899 75.0 135.043594 31.0 154.997299 206.0 173.007904 299.0 173.023102 12.0 179.0336 28.0 191.0186 254.0 353.199493 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322935 PEPMASS=387.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.4011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322935 SCANS=1396 59.012402 165.0 66.198898 12.0 71.012299 43.0 73.028099 18.0 75.043701 20.0 89.022903 138.0 101.023003 54.0 113.0233 39.0 119.033501 65.0 125.095703 10.0 131.033493 13.0 141.016006 226.0 143.033997 34.0 149.044693 12.0 161.0448 48.0 179.055603 225.0 223.019104 11.0 229.195099 12.0 277.218506 19.0 279.232086 949.0 283.24469 48.0 283.265198 999.0 284.267303 48.0 305.251007 23.0 327.232086 96.0 341.108185 811.0 342.111115 36.0 343.172913 20.0 387.257294 22.0 387.292206 41.0 387.312805 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322936 PEPMASS=757.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 578.3447 Da; putative annotation: N/A; putative formula: C37H46N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run652:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322936 SCANS=1397 55.626801 52.0 59.0131 557.0 64.0299 42.0 71.013199 358.0 71.226997 53.0 72.992599 83.0 85.287598 53.0 89.024101 491.0 101.024399 157.0 113.024597 96.0 119.034798 185.0 130.250107 56.0 131.051498 54.0 136.709198 50.0 170.482193 52.0 179.056503 356.0 517.317383 143.0 535.327393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322937 PEPMASS=417.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 92.0195 Da; putative annotation: N/A; putative formula: C6H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322937 SCANS=1398 160.037598 17.0 183.011795 32.0 184.018906 17.0 240.001694 13.0 289.058197 13.0 325.185699 999.0 417.209198 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322938 PEPMASS=430.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 89.0706 Da; putative annotation: N/A; putative formula: CH7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322938 SCANS=1399 51.950001 27.0 51.952599 21.0 57.033901 37.0 58.005402 115.0 59.013199 775.0 60.016399 82.0 67.634003 19.0 71.013397 873.0 72.0168 121.0 72.992699 163.0 83.013496 37.0 85.029297 151.0 86.0327 39.0 87.003197 48.0 87.008499 999.0 88.011902 219.0 88.040199 75.0 89.0186 44.0 89.0242 829.0 90.027496 137.0 92.988998 21.0 95.013901 68.0 99.044998 84.0 101.024399 312.0 102.027603 45.0 113.024498 289.0 114.027702 71.0 119.035004 348.0 120.038399 68.0 131.035294 33.0 132.038895 23.0 143.035004 60.0 149.044998 34.0 161.045303 52.0 161.133408 110.0 162.049103 28.0 162.136505 152.0 179.056198 183.0 180.059097 43.0 188.116302 41.0 205.123398 311.0 206.126801 567.0 245.271194 21.0 249.113495 372.0 250.116592 763.0 316.317902 22.0 341.108887 424.0 407.481903 24.0 430.179504 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322939 PEPMASS=595.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.3295 Da; putative annotation: N/A; putative formula: C27H44O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A3:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322939 SCANS=1400 50.685101 99.0 59.013199 466.0 61.049 129.0 70.983803 118.0 71.013298 432.0 89.0242 824.0 90.3983 159.0 91.918297 181.0 100.055702 110.0 101.024597 224.0 113.024597 198.0 119.035599 209.0 168.911606 132.0 193.043304 139.0 225.402206 139.0 298.449188 147.0 352.185486 147.0 391.340088 143.0 396.253693 134.0 408.610687 144.0 415.322601 999.0 474.115509 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322940 PEPMASS=233.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 57.9596 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240901_NEG_B1:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322940 SCANS=1401 85.0662 59.0 113.061302 57.0 115.040497 202.0 115.0504 13.0 131.072098 26.0 136.933395 37.0 157.051605 37.0 164.928207 64.0 172.986206 13.0 175.047699 19.0 175.061905 999.0 186.873901 24.0 188.883499 12.0 204.885895 18.0 214.913803 46.0 232.925705 67.0 233.021805 18.0 233.156204 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322941 PEPMASS=343.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.0407 Da; putative annotation: N/A; putative formula: C2H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:159_p15_24h_VC_UR_Claudia_r1_DDA_NEG:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322941 SCANS=1402 85.029602 90.0 85.292999 15.0 93.474701 11.0 93.487701 12.0 95.013901 68.0 103.0037 25.0 108.021599 18.0 113.024399 731.0 123.044899 42.0 152.011093 17.0 157.014008 16.0 167.034698 999.0 175.024399 544.0 193.034805 34.0 195.011093 10.0 200.389999 11.0 283.852203 18.0 341.172485 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322942 PEPMASS=535.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 268.1957 Da; putative annotation: N/A; putative formula: C16H29OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322942 SCANS=1403 47.841099 17.0 62.929501 11.0 64.860497 10.0 69.921997 11.0 78.209999 10.0 108.281403 13.0 122.6623 14.0 130.460403 17.0 135.030701 659.0 136.033905 39.0 137.095093 13.0 151.0224 22.0 159.086304 12.0 193.779907 13.0 198.961899 18.0 201.044205 13.0 215.083099 17.0 218.000198 11.0 219.098495 15.0 219.699295 16.0 230.145996 15.0 232.935593 11.0 234.112 14.0 247.104202 10.0 249.068604 13.0 252.134201 16.0 266.878906 10.0 266.964508 15.0 267.072113 999.0 267.903687 10.0 268.074188 125.0 270.171814 12.0 282.065887 15.0 295.041687 11.0 329.23111 20.0 405.912506 12.0 445.674988 13.0 476.249115 10.0 485.137909 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322943 PEPMASS=653.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 472.3553 Da; putative annotation: N/A; putative formula: C30H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:3141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322943 SCANS=1404 59.013199 75.0 68.994904 31.0 71.013 102.0 73.029099 17.0 89.0242 93.0 101.0243 91.0 111.081596 12.0 112.985802 19.0 113.024597 10.0 119.034798 13.0 125.097099 33.0 179.055298 10.0 181.071899 912.0 187.098007 15.0 471.351807 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322944 PEPMASS=543.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 272.1047 Da; putative annotation: N/A; putative formula: C16H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322944 SCANS=1405 124.016502 77.0 139.0401 32.0 152.011307 452.0 152.018707 10.0 152.022202 10.0 165.019302 47.0 173.060806 38.0 210.068604 44.0 238.0634 142.0 253.086899 144.0 256.074188 50.0 271.096985 999.0 271.123596 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322945 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 146.0579 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-2_IR002__098:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322945 SCANS=1406 57.032902 27.0 83.012199 64.0 107.0121 62.0 125.022903 286.0 151.002304 999.0 169.013 709.0 315.071899 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322946 PEPMASS=887.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 546.174 Da; putative annotation: N/A; putative formula: C33H22N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322946 SCANS=1407 50.586498 61.0 51.209499 74.0 53.3508 63.0 55.6292 73.0 59.012402 920.0 69.033096 395.0 71.012398 655.0 73.027901 156.0 83.012604 103.0 85.028099 114.0 87.007301 91.0 89.022903 999.0 95.012299 107.0 95.048798 725.0 101.022903 805.0 108.155998 90.0 113.023003 541.0 119.033897 666.0 119.749397 90.0 121.064697 490.0 125.023102 404.0 131.033096 204.0 143.033997 242.0 144.806595 88.0 147.080399 286.0 155.986206 89.0 161.0448 368.0 171.971695 83.0 179.055496 266.0 184.027496 78.0 209.078506 168.0 214.108505 274.0 221.065796 454.0 231.112793 85.0 279.093506 113.0 323.099609 284.0 340.093689 417.0 355.119812 531.0 454.879608 106.0 485.155487 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322947 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 3.3962 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S058:scan:7058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322947 SCANS=1408 113.034103 93.0 134.061005 521.0 152.069 36.0 161.976501 111.0 161.986694 112.0 175.023804 58.0 283.077911 197.0 328.100311 999.0 329.105194 159.0 329.123108 318.0 330.020813 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322948 PEPMASS=931.832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00691 PI 36:1 (delta mass: 68.2665 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:SA-1:scan:4873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322948 SCANS=1409 130.046097 26.0 139.000595 25.0 146.046097 26.0 148.364594 26.0 148.597702 31.0 149.508499 24.0 150.026993 26.0 150.495193 26.0 153.269196 28.0 166.124496 24.0 171.406097 23.0 174.173599 27.0 175.617493 27.0 188.876602 28.0 191.417694 31.0 237.778503 28.0 241.012405 110.0 243.004898 23.0 255.233597 31.0 268.55899 26.0 273.843811 26.0 281.249115 179.0 282.252014 36.0 283.265289 97.0 317.769287 30.0 351.949799 34.0 356.760315 35.0 417.24231 30.0 419.257996 60.0 474.986115 27.0 481.929596 26.0 514.056091 26.0 516.624573 28.0 520.179016 31.0 571.038818 28.0 572.444214 28.0 581.309387 59.0 639.526917 29.0 697.30188 45.0 863.564575 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322949 PEPMASS=485.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 354.1519 Da; putative annotation: N/A; putative formula: C27H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_181_EF21-RtExud-NH4-Norig-w5-12h_1__501:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322949 SCANS=1410 70.028603 17.0 95.023903 33.0 111.018799 17.0 113.0345 226.0 114.018402 120.0 131.044907 999.0 485.198212 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322950 PEPMASS=299.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Phe (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:2818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322950 SCANS=1411 91.054901 43.0 103.055397 50.0 115.0877 260.0 119.058296 34.0 147.044296 109.0 164.0681 43.0 170.153595 47.0 219.150406 94.0 263.140808 999.0 299.196686 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322951 PEPMASS=534.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 267.7577 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322951 SCANS=1412 65.014297 18.0 65.998398 27.0 92.025497 216.0 108.020401 168.0 126.030899 161.0 135.031296 999.0 136.0354 32.0 267.0737 261.0 268.076996 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322952 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 66.0316 Da; putative annotation: N/A; putative formula: C2H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322952 SCANS=1413 73.028801 135.0 83.049698 36.0 85.028999 24.0 93.034203 396.0 99.0084 71.0 99.044899 50.0 109.029297 10.0 111.044998 279.0 125.0242 31.0 129.019196 28.0 137.0242 145.0 143.034805 48.0 153.019196 50.0 155.034897 163.0 169.014099 23.0 173.045303 999.0 197.008896 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322953 PEPMASS=361.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F2_679:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322953 SCANS=1414 59.0131 753.0 60.636501 173.0 71.013603 443.0 75.7798 188.0 89.024002 612.0 91.891197 197.0 101.024101 339.0 119.035004 206.0 168.560196 217.0 179.055801 537.0 198.765305 200.0 341.106415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322954 PEPMASS=375.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Warfarin (delta mass: 68.1205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:7842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322954 SCANS=1415 50.361599 14.0 57.034 142.0 99.831703 14.0 107.842796 16.0 117.034599 57.0 124.424301 14.0 137.063004 15.0 161.024597 999.0 193.086594 94.0 213.806702 18.0 223.076004 33.0 243.806503 16.0 250.063599 635.0 252.324997 16.0 274.144501 23.0 307.0979 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322955 PEPMASS=790.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU073652 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide|2-Chloro-4-fluoro-N-{[(E)-2-phenylethenyl]sulfonyl}benzamide|PharmaGSID_48516 (delta mass: 452.205 Da; putative annotation: N/A; putative formula: C26H33N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:7492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322955 SCANS=1416 66.567299 10.0 71.872101 11.0 101.039703 73.0 103.0802 11.0 119.050301 985.0 136.533401 13.0 165.000702 12.0 171.997299 467.0 178.430206 10.0 208.006195 24.0 238.067398 43.0 272.270386 11.0 302.029297 35.0 327.125214 11.0 329.348999 10.0 338.006195 999.0 467.671387 11.0 645.785278 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322956 PEPMASS=1071.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 730.7241 Da; putative annotation: N/A; putative formula: C50H90N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:11060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322956 SCANS=1417 89.022797 45.0 92.218697 38.0 101.022903 15.0 113.023003 19.0 119.0336 39.0 143.033005 13.0 161.043503 17.0 179.053696 108.0 341.104614 999.0 342.108398 34.0 387.109985 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322957 PEPMASS=671.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.3785 Da; putative annotation: N/A; putative formula: C26H48N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098496_n:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322957 SCANS=1418 56.2565 167.0 57.033001 153.0 59.012299 633.0 65.805099 179.0 69.253998 170.0 71.012299 508.0 89.022797 999.0 98.025002 219.0 101.022903 301.0 113.0233 230.0 119.033401 434.0 125.095901 686.0 148.674805 232.0 179.056595 355.0 187.096802 909.0 202.399399 203.0 339.199188 549.0 353.217407 780.0 369.240295 207.0 476.839691 216.0 599.551025 246.0 625.429504 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322958 PEPMASS=493.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 319.1056 Da; putative annotation: N/A; putative formula: C16H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322958 SCANS=1419 85.028297 22.0 111.005501 19.0 128.048996 195.0 130.065002 999.0 131.066895 11.0 156.044403 251.0 156.065308 42.0 160.540894 19.0 161.044907 451.0 173.507706 24.0 174.054993 843.0 175.062302 37.0 179.058197 26.0 287.122009 54.0 287.202393 35.0 306.166107 45.0 317.216705 26.0 318.092194 17.0 331.186615 64.0 361.194489 18.0 405.280304 19.0 457.32431 41.0 493.240601 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322959 PEPMASS=456.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 115.064 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322959 SCANS=1420 58.833698 33.0 59.0159 467.0 59.036999 11.0 71.014702 220.0 71.041603 26.0 83.013603 13.0 85.031898 49.0 89.025299 999.0 95.014 26.0 101.024902 239.0 113.0243 266.0 114.056099 415.0 114.075203 18.0 114.118103 11.0 115.062798 21.0 119.034401 555.0 131.034393 76.0 143.035706 85.0 149.044205 136.0 161.043304 139.0 179.055496 351.0 180.058807 12.0 341.111206 491.0 341.150513 16.0 342.108185 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322960 PEPMASS=468.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 278.1003 Da; putative annotation: N/A; putative formula: C11H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322960 SCANS=1421 59.0191 20.0 101.024498 13.0 128.055603 44.0 131.038193 30.0 132.042999 30.0 144.046494 54.0 146.060501 805.0 158.062103 16.0 172.041794 476.0 174.053207 34.0 190.050705 999.0 193.046799 18.0 214.048798 57.0 232.060593 158.0 290.181702 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322961 PEPMASS=330.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly-Ile (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:6018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322961 SCANS=1422 129.107498 51.0 130.087997 497.0 139.088196 54.0 141.1035 51.0 143.119995 416.0 153.106201 13.0 155.119003 13.0 169.0979 166.0 187.108994 24.0 238.193893 14.0 240.061005 36.0 256.202911 665.0 268.202698 41.0 299.23761 18.0 300.195099 999.0 312.210785 16.0 330.171814 13.0 330.210999 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322962 PEPMASS=517.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 324.0627 Da; putative annotation: N/A; putative formula: C10H16N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322962 SCANS=1423 91.798798 34.0 121.027802 25.0 133.028 20.0 134.035797 24.0 137.022903 61.0 139.038605 15.0 161.0233 63.0 178.026093 18.0 193.049698 999.0 194.052994 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322963 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tryptophan (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322963 SCANS=1424 72.004799 10.0 72.008598 161.0 74.0243 161.0 96.960098 25.0 116.050598 546.0 129.055893 31.0 130.066406 12.0 142.066193 148.0 159.092606 82.0 186.056305 16.0 203.082596 999.0 309.125 140.0 309.177185 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322964 PEPMASS=596.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Methylpentanoyl)phenylalanine (delta mass: 334.1294 Da; putative annotation: N/A; putative formula: C13H23N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322964 SCANS=1425 72.007401 13.0 82.952599 13.0 83.048599 14.0 88.986504 39.0 91.053802 30.0 114.091003 98.0 116.070198 140.0 126.091003 44.0 126.902802 10.0 128.033905 24.0 147.043701 157.0 147.054794 16.0 157.096893 14.0 164.070496 654.0 229.236298 11.0 243.068893 14.0 248.130005 19.0 255.135193 30.0 262.144989 999.0 273.145203 56.0 315.156494 176.0 502.904205 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322965 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid CollisionEnergy:102040 (delta mass: 141.1403 Da; putative annotation: N/A; putative formula: C6H15N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_08_Algae_11:scan:5103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322965 SCANS=1426 50.094601 103.0 52.146599 97.0 73.098297 102.0 74.024498 100.0 75.244797 113.0 79.585503 94.0 82.635803 95.0 83.050102 100.0 95.444603 98.0 96.251602 89.0 99.925499 97.0 124.888298 94.0 140.923706 94.0 173.466599 99.0 173.473694 461.0 198.214706 99.0 202.078796 999.0 222.612198 100.0 233.153107 92.0 257.212494 219.0 269.919586 88.0 298.503906 95.0 299.238495 310.0 343.229187 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322966 PEPMASS=474.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 295.1374 Da; putative annotation: N/A; putative formula: C12H26NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G4_655:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322966 SCANS=1427 51.162498 44.0 58.2687 51.0 59.013199 450.0 66.939499 43.0 71.013397 279.0 74.982101 45.0 77.719803 50.0 85.029099 59.0 88.0401 676.0 89.024101 386.0 101.0243 125.0 111.939301 49.0 113.023903 60.0 119.034897 182.0 130.061996 154.0 179.055695 297.0 181.826599 58.0 206.662201 50.0 343.124115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322967 PEPMASS=482.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate (delta mass: 79.9668 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322967 SCANS=1428 62.962799 12.0 62.9632 16.0 62.963699 15.0 62.964199 11.0 78.955101 37.0 78.955803 68.0 78.956398 119.0 78.9571 268.0 78.957802 562.0 78.958397 892.0 78.959099 999.0 78.959801 678.0 78.960403 339.0 78.961098 52.0 111.017403 12.0 111.018501 21.0 111.019699 37.0 111.020798 26.0 111.021896 12.0 158.917297 14.0 158.919098 41.0 158.921097 127.0 158.922897 235.0 158.924896 332.0 158.926697 289.0 158.928604 175.0 158.930496 70.0 158.932404 16.0 176.933807 13.0 176.936005 14.0 176.938293 11.0 344.873596 10.0 344.879608 11.0 384.973907 16.0 384.980988 21.0 384.98819 19.0 384.995392 13.0 480.464813 13.0 480.474792 17.0 480.484802 16.0 480.494812 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322968 PEPMASS=448.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:16_20230602133230:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322968 SCANS=1429 50.8144 10.0 67.290802 14.0 72.107803 13.0 78.958099 125.0 85.066498 11.0 88.3237 12.0 96.968597 28.0 127.544601 14.0 134.046402 822.0 164.380707 11.0 192.860596 12.0 280.813202 14.0 328.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322969 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 182.0788 Da; putative annotation: N/A; putative formula: C10H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:4854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322969 SCANS=1430 73.028999 42.0 85.029099 11.0 93.034401 110.0 99.008698 15.0 99.045097 18.0 109.029404 14.0 111.045097 63.0 129.018707 13.0 137.024597 51.0 143.035706 11.0 155.035004 52.0 173.045395 999.0 181.071701 134.0 191.056305 21.0 355.127899 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322970 PEPMASS=377.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Omeprazole 4-desmethylthioether (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322970 SCANS=1431 56.240501 20.0 60.518101 25.0 61.9883 60.0 75.650703 22.0 112.239197 25.0 117.0494 26.0 133.336807 22.0 135.544998 21.0 137.478195 22.0 149.9897 22.0 150.514496 23.0 153.019897 19.0 162.998398 160.0 164.006302 138.0 173.476105 61.0 178.021805 81.0 179.029602 322.0 197.873795 21.0 218.659607 21.0 265.088013 54.0 280.111298 56.0 299.0755 57.0 314.099396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322971 PEPMASS=239.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-5-carboxylic acid (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:2395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322971 SCANS=1432 79.9571 14.0 96.9599 111.0 116.050201 999.0 160.040298 679.0 196.007507 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322972 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.042 Da; putative annotation: 2-Hydroxy-3,4-dimethoxybenzoic acid; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F9:scan:115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322972 SCANS=1433 51.703098 87.0 55.960899 86.0 59.013 421.0 59.027901 83.0 59.1101 93.0 70.541397 96.0 71.013199 340.0 74.660301 109.0 77.745499 108.0 82.590103 113.0 82.9431 114.0 85.028198 85.0 89.023804 601.0 101.023697 179.0 113.0242 163.0 131.071594 432.0 138.032593 181.0 144.656204 107.0 149.507904 107.0 153.019104 200.0 153.055405 136.0 161.082001 574.0 182.022507 216.0 197.045303 999.0 222.472794 100.0 230.109299 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322973 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.125 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322973 SCANS=1434 55.047001 86.0 56.903999 91.0 57.719501 95.0 58.147701 81.0 59.0131 423.0 59.523102 88.0 69.516899 97.0 71.013199 300.0 71.785004 100.0 73.0289 117.0 80.800797 118.0 83.013199 106.0 89.024101 861.0 91.914001 141.0 101.0243 374.0 113.024399 448.0 119.034897 325.0 128.139801 108.0 129.509598 104.0 129.932007 112.0 134.7444 106.0 154.8526 102.0 163.588501 107.0 165.128494 393.0 179.055893 321.0 183.138702 720.0 184.142105 141.0 200.597702 113.0 227.128998 999.0 228.132507 162.0 233.813904 113.0 251.129501 130.0 293.197205 111.0 341.108398 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322974 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0537 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_6_HILICneg:scan:13153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322974 SCANS=1435 56.091202 234.0 59.014198 726.0 65.376602 281.0 71.014099 603.0 89.025101 408.0 90.028397 202.0 93.9272 231.0 101.023598 278.0 119.035599 266.0 125.655098 241.0 145.098297 270.0 179.056305 289.0 204.576904 218.0 264.396606 205.0 341.106506 448.0 342.113708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322975 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 134.0363 Da; putative annotation: Atranol; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322975 SCANS=1436 50.853401 67.0 50.922501 60.0 50.9557 79.0 53.0042 63.0 55.308701 68.0 56.586102 63.0 59.012501 190.0 59.255501 75.0 65.430603 94.0 69.040298 86.0 71.012398 175.0 73.4515 75.0 85.027901 115.0 89.022697 113.0 101.022697 208.0 109.028 192.0 123.043602 999.0 150.031494 144.0 151.038895 853.0 153.018097 236.0 203.884995 106.0 225.040802 168.0 285.098297 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322976 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.0421 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322976 SCANS=1437 55.018101 31.0 58.005199 98.0 59.0131 620.0 71.013298 889.0 72.992798 149.0 77.028099 104.0 77.532303 26.0 83.013496 39.0 85.029198 214.0 87.008301 66.0 89.024101 999.0 93.940498 28.0 95.013603 91.0 96.7379 27.0 101.024399 403.0 102.376404 29.0 113.0243 259.0 118.9804 122.0 119.034798 329.0 131.034302 32.0 143.034698 78.0 144.994507 26.0 148.990402 55.0 149.045197 59.0 159.031693 65.0 160.991104 89.0 161.045807 136.0 171.143204 26.0 179.056198 463.0 233.013 47.0 254.932205 26.0 263.074585 28.0 323.043213 106.0 323.132996 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322977 PEPMASS=285.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 73.9328 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3F:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322977 SCANS=1438 68.956299 25.0 70.312202 28.0 71.466599 28.0 79.9571 299.0 80.964897 224.0 89.299103 30.0 89.705101 25.0 94.577301 30.0 96.370697 25.0 107.305 26.0 109.842598 25.0 111.169098 24.0 119.095497 25.0 121.258003 29.0 132.044907 132.0 140.015106 30.0 162.611404 28.0 166.472397 30.0 173.463196 167.0 212.001999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322978 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322978 SCANS=1439 59.013599 99.0 71.013802 77.0 72.992897 17.0 75.008698 93.0 85.029404 202.0 87.008698 26.0 89.0243 20.0 95.013802 56.0 99.008797 92.0 103.003799 69.0 113.024399 999.0 115.003502 19.0 117.019402 47.0 129.019501 30.0 143.107697 717.0 157.014099 28.0 175.024704 368.0 193.0354 35.0 211.095093 115.0 211.134003 61.0 319.140015 170.0 387.165802 169.0 387.239594 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322979 PEPMASS=547.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 368.1202 Da; putative annotation: N/A; putative formula: C28H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322979 SCANS=1440 72.991699 14.0 135.044403 104.0 177.018494 39.0 178.022202 21.0 179.0345 999.0 205.050705 26.0 223.062103 17.0 341.087891 13.0 367.10321 40.0 503.15799 20.0 547.140625 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322980 PEPMASS=1156.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Roquefortine C (delta mass: 768.271 Da; putative annotation: N/A; putative formula: C54H42OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3118:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322980 SCANS=1441 105.033203 18.0 165.000595 16.0 176.029099 16.0 177.045105 36.0 189.038406 94.0 190.050507 309.0 191.039795 15.0 201.056107 16.0 203.056 28.0 203.459595 24.0 217.779297 14.0 236.077194 11.0 262.079712 10.0 264.020386 11.0 276.101501 12.0 279.044586 15.0 297.055115 52.0 318.098999 30.0 388.178986 999.0 389.034912 11.0 389.180206 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322981 PEPMASS=167.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_50uM_NEG_03:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322981 SCANS=1442 68.908798 11.0 70.028603 49.0 71.012604 24.0 71.023697 18.0 72.007797 23.0 80.963799 40.0 86.023598 11.0 95.023804 49.0 111.018898 29.0 113.034599 381.0 114.0186 249.0 131.045197 999.0 132.029007 38.0 132.048706 18.0 132.866898 11.0 150.970001 17.0 166.834396 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322982 PEPMASS=356.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322982 SCANS=1443 57.033901 27.0 65.430397 11.0 85.823303 11.0 112.457703 12.0 113.440102 13.0 121.707298 14.0 148.054703 12.0 149.060898 999.0 163.076706 145.0 189.092606 19.0 195.8591 12.0 207.1035 37.0 313.144592 264.0 356.224213 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322983 PEPMASS=981.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 40:4 (delta mass: 67.9837 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_69.11:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322983 SCANS=1444 241.012695 19.0 283.264099 33.0 331.264008 30.0 419.255707 21.0 581.307129 27.0 913.573181 999.0 914.583191 15.0 981.567627 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322984 PEPMASS=927.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 626.2209 Da; putative annotation: N/A; putative formula: C29H38O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322984 SCANS=1445 124.016602 23.0 139.0401 14.0 152.011597 166.0 165.019394 18.0 166.027206 17.0 180.042892 25.0 193.050598 11.0 202.078796 24.0 203.071304 14.0 253.050598 56.0 268.074005 69.0 283.097595 66.0 286.084686 45.0 301.10791 999.0 463.160492 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322985 PEPMASS=437.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 96.0212 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322985 SCANS=1446 56.2575 72.0 59.009998 89.0 59.012501 999.0 66.904503 78.0 71.012398 752.0 72.106697 77.0 73.028 105.0 83.048897 115.0 85.028 262.0 89.023003 310.0 95.048698 108.0 101.023102 335.0 107.048599 107.0 113.023003 301.0 113.059097 88.0 119.033501 230.0 119.048798 94.0 133.834702 79.0 137.022598 84.0 137.059494 481.0 139.038696 161.0 151.075699 82.0 161.044098 129.0 179.055298 112.0 181.0495 242.0 225.153702 91.0 237.9823 101.0 264.558289 112.0 288.018097 87.0 317.123901 111.0 361.114288 469.0 398.727295 84.0 405.104889 479.0 405.153107 90.0 437.127106 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322986 PEPMASS=439.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 259.9694 Da; putative annotation: N/A; putative formula: C6H16O-1P4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322986 SCANS=1447 58.006199 71.0 59.013901 730.0 71.014 609.0 72.993202 116.0 78.959198 960.0 78.964302 62.0 89.024597 623.0 95.013901 58.0 96.969803 810.0 101.024597 199.0 113.024803 162.0 119.035301 235.0 143.035507 82.0 160.974594 51.0 161.046204 135.0 173.1577 55.0 179.0504 459.0 218.868805 82.0 224.644302 52.0 304.820312 63.0 341.062592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322987 PEPMASS=527.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 348.2296 Da; putative annotation: N/A; putative formula: C21H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322987 SCANS=1448 51.920898 64.0 56.141499 66.0 56.623699 72.0 56.808601 68.0 59.013 707.0 61.987499 117.0 63.0392 70.0 66.751404 83.0 71.0131 655.0 71.509903 73.0 73.028801 118.0 74.114197 73.0 75.534798 73.0 77.916496 87.0 79.8862 77.0 83.509102 80.0 83.5392 88.0 84.4729 82.0 87.0084 81.0 87.679604 75.0 87.9095 82.0 89.023903 999.0 89.305702 83.0 100.564201 90.0 101.024002 427.0 113.0243 222.0 119.034698 323.0 125.0242 90.0 135.400604 102.0 140.065002 95.0 143.034607 93.0 151.390305 101.0 161.045593 125.0 169.015106 107.0 170.939697 87.0 176.271896 87.0 179.055893 277.0 181.6474 84.0 208.405899 89.0 307.025085 86.0 309.771088 101.0 404.096802 98.0 419.777496 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322988 PEPMASS=531.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.1306 Da; putative annotation: N/A; putative formula: C13H24N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:10712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322988 SCANS=1449 50.047501 72.0 54.184399 73.0 59.013199 472.0 60.396099 66.0 70.650002 82.0 71.013397 422.0 73.238899 96.0 75.638702 63.0 80.541298 65.0 87.0084 102.0 89.024002 999.0 91.912498 184.0 101.0242 230.0 112.985298 129.0 113.024399 183.0 119.035103 194.0 142.493393 102.0 143.035004 98.0 179.055893 212.0 208.317307 78.0 225.373993 76.0 300.999786 95.0 311.129791 95.0 325.539795 86.0 368.132812 84.0 425.506104 91.0 442.377899 88.0 522.547485 83.0 530.395325 92.0 531.520691 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322989 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H3:scan:72 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322989 SCANS=1450 59.013199 486.0 71.013298 445.0 73.028999 10.0 85.029099 27.0 87.008499 25.0 89.024101 999.0 95.013802 22.0 101.0243 219.0 113.024498 204.0 119.035004 147.0 131.035004 46.0 138.032303 31.0 143.034897 64.0 149.045593 29.0 153.055893 20.0 161.0457 56.0 179.056107 206.0 182.022095 28.0 197.045502 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322990 PEPMASS=266.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine CollisionEnergy:102040 (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322990 SCANS=1451 52.4007 13.0 58.0285 214.0 59.012402 20.0 61.4445 13.0 65.047203 13.0 70.028198 52.0 71.147697 14.0 72.007599 32.0 75.148102 16.0 82.028503 21.0 85.263496 13.0 91.053802 38.0 100.038803 16.0 121.615799 14.0 146.769394 14.0 147.032806 31.0 147.044006 282.0 162.091599 91.0 164.070602 999.0 181.538803 15.0 191.670197 15.0 206.081604 231.0 219.844498 20.0 230.168793 18.0 230.262299 21.0 266.103912 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322991 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:4189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322991 SCANS=1452 59.013 914.0 60.4053 130.0 63.369598 118.0 63.509102 117.0 65.334396 164.0 65.722099 117.0 71.013 739.0 71.071701 128.0 71.564903 143.0 72.613197 157.0 75.764099 119.0 76.141998 121.0 81.900597 146.0 84.173302 134.0 86.514702 163.0 89.023903 887.0 91.914497 492.0 101.024399 427.0 108.591698 173.0 113.024498 165.0 119.035004 318.0 125.848396 132.0 129.055603 287.0 133.1548 160.0 174.956299 480.0 179.781097 181.0 220.651306 150.0 241.983597 158.0 274.041504 161.0 309.118713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322992 PEPMASS=535.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 342.1149 Da; putative annotation: N/A; putative formula: C9H14N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322992 SCANS=1453 59.012798 75.0 71.012703 65.0 72.987701 11.0 72.991997 161.0 73.028603 34.0 75.007401 19.0 85.028297 79.0 87.0075 10.0 89.023201 84.0 95.012398 14.0 101.023399 67.0 103.002502 118.0 111.007698 15.0 112.984299 27.0 113.023201 254.0 128.034195 27.0 129.018097 35.0 131.033707 89.0 133.013199 31.0 157.013107 23.0 163.023697 26.0 175.023804 33.0 175.060196 14.0 179.054993 14.0 192.993195 16.0 193.0345 999.0 193.068695 146.0 194.040695 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322993 PEPMASS=327.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 192.0271 Da; putative annotation: N/A; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322993 SCANS=1454 59.0131 32.0 71.013199 16.0 72.9925 33.0 75.008202 229.0 89.024101 36.0 117.019501 11.0 135.029999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322994 PEPMASS=408.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 102.0691 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_24_Col_FR_1h_5ul_ddms2:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322994 SCANS=1455 57.291 60.0 58.028801 137.0 61.971298 57.0 74.023804 254.0 77.876404 66.0 83.216904 65.0 83.516701 59.0 86.023804 114.0 87.055397 101.0 89.282898 58.0 92.937698 63.0 96.114799 58.0 99.055496 194.0 103.393799 69.0 107.790901 56.0 108.4011 66.0 128.034393 779.0 134.904602 63.0 135.055405 69.0 140.747696 60.0 141.066193 109.0 143.003693 61.0 143.045395 999.0 144.419907 65.0 146.045105 125.0 153.066406 78.0 160.0065 364.0 167.045395 101.0 177.033096 90.0 179.045807 263.0 192.077805 68.0 210.087799 189.0 217.367493 112.0 249.243805 62.0 254.078293 219.0 256.762695 67.0 272.088989 397.0 288.066193 108.0 303.475586 103.0 306.077087 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322995 PEPMASS=995.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-5-((6-O-((4-(2-hydroxypropan-2-yl)cyclohex-1-en-1-yl)carbonyl)-.beta.-D-glucopyranosyl)oxy)benzoic acid (delta mass: 498.1715 Da; putative annotation: N/A; putative formula: C20H38N2O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8214:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322995 SCANS=1456 124.017097 24.0 125.024101 185.0 166.996201 11.0 168.006607 85.0 169.014099 894.0 170.017105 18.0 183.106506 12.0 313.057892 32.0 331.067413 91.0 497.167603 999.0 498.168396 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322996 PEPMASS=490.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 231.0281 Da; putative annotation: N/A; putative formula: C10H5N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322996 SCANS=1457 78.9552 34.0 78.960701 128.0 96.969803 817.0 138.983002 57.0 168.987106 50.0 168.999893 100.0 169.993896 25.0 223.005203 57.0 229.000397 116.0 229.018997 347.0 230.011307 159.0 241.0159 89.0 259.0224 430.0 260.029999 999.0 490.0513 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322997 PEPMASS=513.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltryptophan (delta mass: 268.082 Da; putative annotation: N/A; putative formula: C11H8N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322997 SCANS=1458 58.028301 19.0 70.028297 63.0 72.0439 18.0 74.0233 272.0 98.0233 43.0 116.033997 180.0 116.048897 39.0 201.102798 57.0 203.082108 539.0 204.085297 24.0 245.093307 999.0 246.096497 59.0 267.0755 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322998 PEPMASS=394.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine (delta mass: 112.0102 Da; putative annotation: N/A; putative formula: C4H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:3410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322998 SCANS=1459 50.170601 15.0 50.172901 14.0 66.127098 11.0 74.005402 17.0 79.955803 10.0 89.022903 61.0 110.974403 45.0 110.982498 12.0 124.005699 30.0 128.033905 21.0 133.013794 21.0 135.029907 15.0 149.985001 25.0 150.040298 899.0 151.043198 11.0 172.022202 12.0 187.998901 14.0 192.031693 43.0 214.013397 16.0 222.618301 16.0 222.640503 12.0 265.062103 22.0 267.072601 25.0 268.075409 15.0 282.082092 999.0 283.084106 41.0 350.077301 95.0 376.056 12.0 394.0672 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017322999 PEPMASS=582.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_3:scan:5753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017322999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017322999 SCANS=1460 237.218796 34.0 254.244995 21.0 255.229004 23.0 263.233887 30.0 280.260406 75.0 296.255188 16.0 488.477112 10.0 504.470886 19.0 506.486511 40.0 536.496582 999.0 537.499878 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323000 PEPMASS=527.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetyl-L-glutamine (delta mass: 264.1118 Da; putative annotation: N/A; putative formula: C14H20N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_72NEG:scan:3861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323000 SCANS=1461 109.041298 13.0 127.051903 124.0 128.035797 23.0 145.0625 999.0 245.094894 21.0 263.105286 823.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323001 PEPMASS=655.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 328.1255 Da; putative annotation: N/A; putative formula: C26H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323001 SCANS=1462 83.049103 18.0 109.028099 19.0 121.0289 126.0 147.048706 19.0 179.071701 29.0 205.086197 302.0 327.125 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323002 PEPMASS=1031.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 678.1606 Da; putative annotation: N/A; putative formula: C36H30N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_BC5_01_3333:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323002 SCANS=1463 93.034599 37.0 135.045898 136.0 137.024002 28.0 155.036301 27.0 161.025101 44.0 173.046005 567.0 179.036194 482.0 180.040497 34.0 191.057495 231.0 192.060196 28.0 199.084595 13.0 203.037003 28.0 229.019501 11.0 254.969406 12.0 255.069794 16.0 299.054413 14.0 317.065308 13.0 335.083496 13.0 353.088104 999.0 354.091492 55.0 355.097412 11.0 370.490204 10.0 407.006592 10.0 515.120911 278.0 516.123474 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323003 PEPMASS=643.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyclohexen-1-one, 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethyl- (delta mass: 322.135 Da; putative annotation: N/A; putative formula: C16H22N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3055:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323003 SCANS=1464 107.048599 39.0 108.803497 88.0 114.649597 28.0 123.0467 23.0 135.041901 23.0 137.057693 136.0 140.048599 18.0 151.039093 86.0 153.0616 48.0 155.070908 17.0 167.033005 20.0 232.093094 22.0 233.096802 15.0 287.084198 17.0 321.134705 999.0 322.136902 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323004 PEPMASS=510.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 335.1115 Da; putative annotation: N/A; putative formula: C15H17N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323004 SCANS=1465 85.064903 123.0 113.059898 97.0 115.039101 285.0 131.070404 15.0 157.049301 39.0 175.060501 999.0 251.912003 11.0 303.272797 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323005 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.1829 Da; putative annotation: N/A; putative formula: C20H30P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323005 SCANS=1466 55.675701 11.0 55.694199 11.0 59.013599 31.0 66.908096 10.0 69.9627 13.0 71.013496 41.0 72.993103 65.0 75.008797 78.0 78.958702 15.0 80.079803 12.0 85.029404 164.0 87.008598 19.0 89.024597 17.0 92.062401 14.0 95.013603 42.0 99.008904 31.0 103.003403 40.0 113.016197 23.0 113.024399 999.0 113.032799 24.0 115.003502 24.0 131.0345 35.0 133.014297 21.0 154.914795 13.0 157.014496 33.0 175.024597 388.0 175.039993 16.0 193.035797 39.0 234.467194 15.0 331.175598 556.0 331.237396 27.0 371.557892 18.0 374.279388 13.0 427.651611 13.0 507.208191 23.0 507.278412 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323006 PEPMASS=655.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 347.0622 Da; putative annotation: N/A; putative formula: C13H13N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323006 SCANS=1467 71.926399 17.0 87.008698 999.0 87.014099 36.0 92.064598 35.0 101.0243 28.0 119.034897 88.0 122.447502 17.0 126.056 19.0 149.195694 15.0 170.045593 250.0 188.453293 19.0 220.084 35.0 290.088013 47.0 308.098785 463.0 308.133087 26.0 315.099915 18.0 332.542389 20.0 578.435913 18.0 581.840393 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323007 PEPMASS=255.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:5481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323007 SCANS=1468 116.0504 36.0 140.0504 137.0 141.045197 10.0 165.046997 51.0 166.864899 54.0 167.060394 999.0 193.075394 30.0 195.051407 15.0 201.832397 23.0 209.069305 23.0 211.050293 26.0 211.089493 183.0 219.844604 18.0 255.078201 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323008 PEPMASS=425.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323008 SCANS=1469 78.921501 34.0 78.924004 17.0 78.959198 999.0 78.995399 36.0 89.603996 27.0 89.607101 18.0 96.969704 71.0 150.042297 42.0 150.980698 11.0 199.586105 10.0 211.001602 129.0 215.001099 13.0 215.013397 59.0 362.051514 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323009 PEPMASS=391.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 212.1411 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323009 SCANS=1470 50.5998 142.0 59.012901 593.0 61.583401 126.0 64.971001 128.0 70.673203 149.0 71.012901 493.0 73.8713 126.0 76.117699 127.0 84.056503 135.0 89.023399 999.0 101.023598 343.0 104.297096 141.0 113.023499 196.0 161.044296 174.0 179.055496 583.0 211.133408 400.0 220.970901 222.0 221.018402 153.0 233.906097 128.0 244.283798 144.0 294.333008 137.0 363.646912 137.0 373.185913 159.0 391.19751 823.0 391.270599 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323010 PEPMASS=603.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 129.9591 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_4_6_2:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323010 SCANS=1471 54.559601 12.0 58.327999 15.0 87.4403 15.0 91.901604 19.0 152.102203 17.0 225.306305 16.0 244.098297 18.0 282.112915 174.0 285.099701 233.0 286.107513 46.0 445.167206 934.0 473.198212 999.0 534.459595 20.0 603.158997 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323011 PEPMASS=714.551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 535.4946 Da; putative annotation: N/A; putative formula: C30H61N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Nov_m24:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323011 SCANS=1472 55.014099 21.0 57.029598 16.0 58.0009 36.0 59.008701 999.0 60.012001 23.0 71.008499 696.0 72.011597 23.0 72.988098 53.0 73.024498 24.0 78.954803 82.0 83.010101 35.0 85.026199 119.0 87.005997 40.0 88.037697 13.0 89.021698 534.0 90.025703 18.0 95.012199 38.0 101.023598 425.0 102.026802 18.0 113.023598 230.0 114.0271 11.0 119.034103 271.0 131.034302 35.0 143.034103 70.0 149.045105 22.0 152.994995 15.0 161.044907 49.0 179.055405 116.0 225.222305 160.0 226.226898 21.0 237.222198 20.0 239.237503 49.0 253.217102 48.0 255.233002 61.0 271.227509 67.0 272.231689 14.0 278.248413 18.0 279.233795 12.0 280.264496 78.0 281.247314 88.0 296.259796 48.0 534.489685 341.0 535.492615 111.0 536.491516 22.0 552.499817 128.0 553.50293 55.0 666.644104 11.0 714.554077 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323012 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 18.0051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323012 SCANS=1473 85.028503 11.0 89.023399 11.0 101.023399 44.0 113.023399 14.0 131.033798 42.0 149.044296 42.0 161.044098 18.0 173.538193 16.0 193.070404 999.0 193.089203 18.0 193.102402 15.0 194.074005 11.0 203.054596 17.0 221.027802 10.0 221.065201 635.0 221.087799 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323013 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 184.1198 Da; putative annotation: N/A; putative formula: C9H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323013 SCANS=1474 101.023697 68.0 110.4786 11.0 113.023499 108.0 117.006897 10.0 119.034401 38.0 127.487602 13.0 131.034195 21.0 143.033997 83.0 148.752701 30.0 159.029205 43.0 161.044693 466.0 165.055206 42.0 165.090698 42.0 173.545502 152.0 179.055405 78.0 179.071198 18.0 271.227692 16.0 301.165009 999.0 302.166992 61.0 315.117401 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323014 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323014 SCANS=1475 85.029503 102.0 95.013802 120.0 99.008698 12.0 103.0037 29.0 113.0243 999.0 131.4207 11.0 131.447205 10.0 131.470795 16.0 131.485794 14.0 131.4935 21.0 131.498993 24.0 131.504807 20.0 131.523102 16.0 157.013596 12.0 175.024506 656.0 291.086914 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323015 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060125:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323015 SCANS=1476 81.178596 12.0 82.480103 11.0 82.6772 15.0 85.029503 53.0 94.093102 11.0 95.013901 27.0 113.024399 516.0 115.495903 12.0 117.708 11.0 119.729698 11.0 126.871399 12.0 131.034805 53.0 131.211807 13.0 131.417206 16.0 131.4384 14.0 131.444199 19.0 131.4617 13.0 131.471802 28.0 131.478394 31.0 131.495499 63.0 131.508804 31.0 131.514008 20.0 131.522797 32.0 132.416107 14.0 132.525894 12.0 134.077606 12.0 144.141403 15.0 144.533997 11.0 152.920105 14.0 157.014206 14.0 163.039795 198.0 164.841904 12.0 165.499802 11.0 175.024597 807.0 178.047501 49.0 193.035095 999.0 195.446304 12.0 202.418701 14.0 206.953293 12.0 214.417496 12.0 217.050293 30.0 224.573395 14.0 229.050201 89.0 259.060791 57.0 259.108398 93.0 263.901093 12.0 286.996185 12.0 299.127197 11.0 321.060699 31.0 322.224304 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323016 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060142:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323016 SCANS=1477 58.440899 10.0 58.447601 15.0 85.029404 20.0 111.008698 205.0 129.019394 21.0 131.442596 10.0 131.473999 16.0 131.488403 26.0 131.496002 16.0 131.505493 16.0 131.512604 11.0 147.0298 12.0 154.998398 44.0 173.009003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323017 PEPMASS=328.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.0786 Da; putative annotation: N/A; putative formula: C8H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323017 SCANS=1478 85.029503 101.0 95.013802 81.0 99.008698 12.0 103.003601 35.0 113.024399 999.0 124.076599 15.0 131.448105 12.0 131.452301 11.0 131.465897 20.0 131.4758 45.0 131.485504 21.0 131.491699 18.0 131.499496 19.0 131.509094 20.0 131.513901 18.0 131.528107 13.0 131.540695 16.0 151.059601 16.0 152.071503 694.0 157.014008 15.0 175.024597 844.0 295.127686 13.0 309.144592 14.0 310.091888 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323018 PEPMASS=395.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hexanoic acid, 5-(acetylamino)-4-oxo- (delta mass: 209.0662 Da; putative annotation: N/A; putative formula: C14H11NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323018 SCANS=1479 58.0284 28.0 83.049004 11.0 98.059799 26.0 100.075302 63.0 124.075401 18.0 142.086197 172.0 144.065704 76.0 146.9375 28.0 168.065598 22.0 186.076508 999.0 190.927902 20.0 208.058594 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323019 PEPMASS=638.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 429.1066 Da; putative annotation: N/A; putative formula: C14H19N7O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24d:scan:5377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323019 SCANS=1480 57.032799 13.0 59.012199 12.0 71.011803 11.0 85.027802 266.0 92.188599 10.0 129.017807 23.0 133.012604 17.0 147.027802 23.0 191.0186 250.0 209.029297 999.0 638.236023 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323020 PEPMASS=759.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 550.1234 Da; putative annotation: N/A; putative formula: C38H19N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:5687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323020 SCANS=1481 57.033001 13.0 71.012199 10.0 85.027802 255.0 129.017899 32.0 133.013107 14.0 147.028503 22.0 191.0186 219.0 209.029404 999.0 210.033401 16.0 211.033798 16.0 307.122192 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323021 PEPMASS=352.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 179.8636 Da; putative annotation: N/A; putative formula: C3O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-B-CC:scan:5907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323021 SCANS=1482 67.017403 13.0 72.9916 33.0 83.012199 11.0 85.028 177.0 92.110703 16.0 101.022797 14.0 111.007401 999.0 117.018097 32.0 129.018295 82.0 135.044098 18.0 154.997498 193.0 173.008194 306.0 179.0345 33.0 191.018997 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323022 PEPMASS=311.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 119.9495 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323022 SCANS=1483 59.012501 57.0 71.012497 41.0 75.007301 13.0 85.028099 116.0 87.007301 27.0 89.023003 54.0 93.033203 38.0 96.958702 949.0 101.023102 30.0 111.043503 13.0 113.023201 14.0 119.033699 17.0 127.038399 24.0 131.033997 12.0 146.960403 22.0 173.044693 17.0 174.955597 26.0 191.055298 999.0 192.059006 74.0 311.006012 329.0 311.098511 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323023 PEPMASS=937.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380387-01_C21H27NO11_ (delta mass: 469.1621 Da; putative annotation: N/A; putative formula: C21H32N3O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8229:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323023 SCANS=1484 101.023499 37.0 113.022598 43.0 119.036102 18.0 130.065308 296.0 131.033905 14.0 161.043503 10.0 174.055206 16.0 200.069794 17.0 262.108887 74.0 306.100311 77.0 424.162689 19.0 468.151001 999.0 469.155487 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323024 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 326.1364 Da; putative annotation: N/A; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323024 SCANS=1485 55.018799 206.0 55.874599 54.0 59.013901 999.0 60.9179 56.0 63.144001 58.0 68.995796 268.0 71.014 435.0 72.565002 61.0 73.029503 104.0 83.014397 61.0 85.029404 75.0 89.024498 363.0 91.459198 264.0 101.024498 156.0 101.060799 121.0 107.074203 72.0 107.0868 64.0 112.985603 87.0 113.024696 171.0 114.994598 58.0 115.076897 120.0 117.034599 78.0 119.035004 168.0 123.009102 90.0 125.024399 129.0 135.081696 308.0 145.029297 96.0 153.092499 328.0 161.024307 72.0 161.046204 129.0 163.061096 172.0 169.014603 146.0 179.056503 232.0 179.071304 108.0 180.838806 76.0 195.102707 168.0 197.080795 77.0 325.113098 394.0 410.905212 89.0 505.192413 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323025 PEPMASS=149.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 3.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S064:scan:15363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323025 SCANS=1486 131.035797 591.0 145.033096 249.0 146.029297 375.0 146.057999 125.0 146.069397 999.0 147.068298 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323026 PEPMASS=330.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 149.0523 Da; putative annotation: N/A; putative formula: C5H13NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:2143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323026 SCANS=1487 59.0145 39.0 71.014 39.0 89.024902 54.0 100.0411 37.0 101.024597 41.0 119.0355 12.0 148.044006 999.0 163.061493 45.0 181.072495 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323027 PEPMASS=388.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 47.4311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323027 SCANS=1488 59.012402 209.0 61.9869 11.0 66.205002 21.0 71.012398 66.0 87.0075 12.0 89.022903 220.0 101.023003 67.0 113.0233 56.0 119.033501 95.0 131.0336 27.0 141.016098 34.0 142.018906 27.0 143.034103 43.0 149.044601 17.0 161.044907 72.0 179.055695 321.0 180.058594 34.0 279.232513 31.0 280.237305 105.0 283.242615 16.0 283.265289 58.0 284.246796 15.0 284.267303 343.0 327.234589 25.0 328.237488 26.0 328.284607 22.0 341.108307 999.0 342.111389 203.0 343.112915 13.0 388.155792 95.0 388.253815 83.0 388.301605 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323028 PEPMASS=386.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.8313 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323028 SCANS=1489 59.012501 484.0 71.012497 378.0 73.028 19.0 76.756599 10.0 83.012199 18.0 85.028198 37.0 87.007202 30.0 89.023003 671.0 89.605003 10.0 95.012398 22.0 101.023102 391.0 113.023102 237.0 119.033798 341.0 130.982498 272.0 131.033707 52.0 131.985306 13.0 143.034103 114.0 145.097504 22.0 146.960693 11.0 149.0448 35.0 158.9776 999.0 159.978607 32.0 161.0448 83.0 167.553802 11.0 174.954895 19.0 179.055496 270.0 216.969498 24.0 220.929092 16.0 228.952301 18.0 240.030899 17.0 244.963898 23.0 248.924896 57.0 256.947601 21.0 257.059387 19.0 272.959198 360.0 273.961609 35.0 302.899994 32.0 341.109009 915.0 375.103485 14.0 387.065704 20.0 387.11441 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323029 PEPMASS=369.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 27.9963 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323029 SCANS=1490 41.005299 83.0 42.8866 71.0 44.994598 414.0 57.028599 71.0 58.837399 71.0 59.011101 999.0 59.5033 71.0 60.013901 83.0 71.011902 634.0 72.014999 166.0 73.026299 575.0 73.579697 71.0 74.031303 166.0 74.7537 71.0 79.013298 83.0 81.028503 83.0 82.036102 83.0 83.011497 331.0 85.029999 83.0 87.005997 166.0 89.020599 705.0 90.024498 83.0 96.020302 83.0 97.030998 414.0 98.0289 166.0 99.009499 71.0 100.046997 71.0 101.022102 658.0 102.027496 248.0 110.9963 83.0 113.023598 575.0 114.026901 166.0 116.043602 83.0 119.0345 248.0 120.039398 83.0 125.023499 166.0 126.021698 83.0 132.028397 83.0 143.037399 166.0 144.035904 83.0 149.045898 71.0 155.032806 71.0 161.051895 83.0 162.046799 83.0 179.059006 248.0 180.047607 83.0 181.398499 71.0 182.440994 71.0 187.0233 83.0 221.073196 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323030 PEPMASS=414.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 260.1162 Da; putative annotation: N/A; putative formula: C14H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323030 SCANS=1491 72.009399 11.0 82.954498 50.0 93.046501 77.0 110.073601 23.0 136.051407 11.0 137.035706 86.0 154.061493 999.0 172.0755 24.0 259.109985 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323031 PEPMASS=373.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 198.0488 Da; putative annotation: N/A; putative formula: C4H10N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:7:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323031 SCANS=1492 85.066399 113.0 113.062103 122.0 115.041 257.0 130.087494 10.0 131.071503 17.0 157.049698 44.0 175.059296 999.0 373.112488 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323032 PEPMASS=465.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulfasalazine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323032 SCANS=1493 50.547901 19.0 51.940102 16.0 52.4757 17.0 53.0098 16.0 53.284698 17.0 58.420399 20.0 59.0126 37.0 67.279297 20.0 74.023499 29.0 81.354698 22.0 85.108597 25.0 122.022903 37.0 123.271202 21.0 140.961197 21.0 146.859406 21.0 151.025894 31.0 152.210403 26.0 155.839005 23.0 196.064301 45.0 197.071396 999.0 198.075699 27.0 212.058594 70.0 240.053894 31.0 241.0625 66.0 289.109894 72.0 397.062012 739.0 465.318512 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323033 PEPMASS=372.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 181.021 Da; putative annotation: N/A; putative formula: C8H9NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:5028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323033 SCANS=1494 55.0173 13.0 57.032902 50.0 58.036301 15.0 59.012199 39.0 71.012001 48.0 72.9916 19.0 84.019897 32.0 85.023399 14.0 85.027802 849.0 86.031097 278.0 87.007103 10.0 89.022697 27.0 92.187798 13.0 92.192596 12.0 96.958397 68.0 103.002098 23.0 111.007202 146.0 112.010498 88.0 129.0177 72.0 130.021103 43.0 133.013107 72.0 134.016403 33.0 135.0439 18.0 136.046997 18.0 147.028305 54.0 148.032104 27.0 154.997192 21.0 156.000702 17.0 161.023102 12.0 173.007507 64.0 174.011002 42.0 179.034103 16.0 180.036194 16.0 180.5457 10.0 191.018402 330.0 192.021805 198.0 209.029205 999.0 209.990295 11.0 210.008102 34.0 210.032593 671.0 355.5513 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323034 PEPMASS=309.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3F:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323034 SCANS=1495 54.1273 33.0 55.7859 37.0 66.4216 34.0 77.223 37.0 77.792801 33.0 79.957001 252.0 80.964897 239.0 85.366302 36.0 99.892998 38.0 106.154198 33.0 108.6651 39.0 131.037094 85.0 132.045303 168.0 134.155701 43.0 137.444595 35.0 148.755005 48.0 148.766296 50.0 148.774902 78.0 148.784302 86.0 148.793594 76.0 148.803604 74.0 148.811798 37.0 172.809006 35.0 173.461899 82.0 195.880295 39.0 201.699295 34.0 212.001999 999.0 212.013107 34.0 235.969803 36.0 250.254898 34.0 267.563599 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323035 PEPMASS=285.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 110.0381 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323035 SCANS=1496 67.433296 18.0 68.388 19.0 68.518898 18.0 68.847504 17.0 69.173897 19.0 71.728302 17.0 75.614998 18.0 76.698097 20.0 79.385597 19.0 79.883499 18.0 80.385597 19.0 85.029503 148.0 86.946899 17.0 95.013802 115.0 96.009102 40.0 96.799103 17.0 103.003601 29.0 105.903801 18.0 113.024399 999.0 126.285301 18.0 128.035294 939.0 131.479797 19.0 131.484802 25.0 131.4888 35.0 131.494995 69.0 131.500397 41.0 131.508102 35.0 131.512802 125.0 131.526093 49.0 131.539902 28.0 131.562698 21.0 131.579697 25.0 145.843597 20.0 155.044907 19.0 156.030594 24.0 168.791 24.0 172.255997 17.0 175.024597 487.0 182.0457 70.0 206.330002 20.0 215.655502 18.0 217.358902 19.0 226.0354 107.0 240.051605 38.0 241.083405 30.0 241.237305 20.0 250.030197 21.0 266.029907 44.0 267.050812 82.0 280.678802 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323036 PEPMASS=663.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gibberellin A4 (delta mass: 332.1687 Da; putative annotation: N/A; putative formula: C15H29N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323036 SCANS=1497 213.123795 16.0 223.146606 11.0 225.161407 27.0 243.174103 66.0 257.119293 24.0 269.152802 23.0 287.164093 74.0 313.14209 23.0 331.154297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323037 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_38_NEG:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323037 SCANS=1498 55.118198 247.0 59.012798 623.0 71.012802 722.0 73.435204 216.0 77.387001 220.0 79.285599 215.0 87.7136 278.0 88.285797 254.0 88.292801 214.0 89.023201 947.0 94.181198 219.0 101.023399 279.0 109.500397 217.0 113.023201 295.0 113.825699 245.0 119.033798 531.0 169.705505 220.0 179.055405 479.0 181.564896 209.0 219.242294 999.0 219.2686 564.0 243.171494 305.0 303.157898 321.0 303.982513 284.0 341.110901 664.0 348.420013 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323038 PEPMASS=308.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 133.0529 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060038:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323038 SCANS=1499 85.029602 106.0 95.013901 108.0 99.008797 13.0 103.003799 36.0 113.024399 999.0 131.456604 11.0 131.479599 13.0 131.490005 17.0 131.498001 22.0 131.503403 15.0 131.508499 23.0 131.514801 28.0 131.524902 19.0 131.534698 17.0 131.551102 11.0 131.566498 12.0 157.014297 15.0 175.024704 780.0 227.092499 33.0 290.066711 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323039 PEPMASS=300.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 125.0481 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060051:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323039 SCANS=1500 73.085098 21.0 84.170403 19.0 85.029701 98.0 85.790703 18.0 86.214104 19.0 92.762703 18.0 95.014 117.0 98.681999 21.0 103.003799 34.0 110.939201 16.0 113.024498 999.0 114.177902 22.0 116.861397 16.0 119.1362 19.0 124.040497 301.0 131.465393 25.0 131.472595 39.0 131.4888 17.0 131.497894 40.0 131.504807 25.0 131.512497 30.0 131.517899 57.0 131.5233 32.0 131.527496 60.0 131.530304 49.0 131.539001 38.0 131.547104 35.0 131.554504 29.0 131.566299 26.0 131.584503 16.0 139.660095 20.0 152.5383 18.0 157.672104 17.0 175.024796 776.0 183.055496 20.0 223.994797 17.0 226.828003 19.0 237.290207 17.0 244.519302 17.0 253.287003 16.0 275.185303 16.0 278.597809 17.0 282.143494 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323040 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 124.0524 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323040 SCANS=1501 85.029503 106.0 95.013802 117.0 99.008797 20.0 103.003601 27.0 113.024399 999.0 123.044899 96.0 129.595795 11.0 131.442307 12.0 131.471298 17.0 131.481003 26.0 131.486603 14.0 131.493698 18.0 131.498993 36.0 131.507202 26.0 131.521698 15.0 131.5578 11.0 157.014297 13.0 175.024597 612.0 198.653198 12.0 210.076904 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323041 PEPMASS=607.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 304.0141 Da; putative annotation: N/A; putative formula: C15H13OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323041 SCANS=1502 96.008797 18.0 128.037094 208.0 146.047104 70.0 155.046997 25.0 182.050003 113.0 226.034393 51.0 226.045197 22.0 283.780212 30.0 284.176514 19.0 285.075592 999.0 303.033813 20.0 303.088501 638.0 607.078491 48.0 607.103821 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323042 PEPMASS=613.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 440.0748 Da; putative annotation: N/A; putative formula: C25H17N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323042 SCANS=1503 67.019096 11.0 72.993202 26.0 85.0298 184.0 111.0093 999.0 121.030197 42.0 129.019897 117.0 151.003006 16.0 154.999298 239.0 173.009903 862.0 194.991806 97.0 229.049103 12.0 295.046295 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323043 PEPMASS=309.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 139.9604 Da; putative annotation: N/A; putative formula: C2H4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323043 SCANS=1504 55.9189 77.0 57.034199 68.0 57.129101 65.0 71.963203 74.0 79.957802 156.0 96.960999 127.0 118.169403 97.0 122.038399 167.0 123.0467 536.0 133.791702 91.0 151.041199 999.0 211.608704 87.0 235.107101 96.0 295.046692 104.0 309.010803 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323044 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323044 SCANS=1505 59.013802 641.0 64.8862 167.0 65.870399 184.0 67.864799 195.0 71.013802 495.0 73.029503 999.0 85.029503 316.0 88.686302 202.0 89.024399 199.0 91.456596 162.0 91.461998 463.0 92.380997 210.0 118.993202 225.0 161.046005 731.0 162.983002 434.0 200.896896 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323045 PEPMASS=643.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.1211 Da; putative annotation: N/A; putative formula: C23H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:3322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323045 SCANS=1506 59.012402 559.0 61.9869 66.0 65.858101 307.0 65.860199 285.0 71.012299 326.0 75.172401 40.0 78.917397 160.0 78.957603 148.0 80.915199 52.0 84.989403 999.0 87.575302 41.0 89.022903 324.0 92.9263 53.0 97.715401 71.0 101.023003 344.0 107.333603 41.0 108.541397 46.0 113.022797 166.0 119.033501 204.0 127.839401 41.0 143.034103 52.0 152.995407 290.0 170.214706 40.0 179.055801 85.0 179.681198 43.0 220.946899 38.0 241.217194 42.0 255.231903 180.0 256.236603 45.0 279.2323 550.0 281.248291 328.0 282.252808 63.0 283.265198 337.0 284.267303 175.0 303.231995 310.0 304.236389 61.0 305.21521 220.0 305.248108 165.0 327.218109 44.0 331.263885 52.0 339.201508 421.0 341.108002 304.0 359.295288 45.0 364.199493 40.0 480.440399 407.0 481.441986 70.0 560.414673 53.0 561.416382 44.0 599.368408 42.0 642.490479 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323046 PEPMASS=423.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 82.6611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323046 SCANS=1507 59.012402 171.0 71.012299 66.0 87.007401 14.0 89.022797 189.0 101.023003 63.0 113.0233 56.0 119.033501 93.0 131.0336 21.0 141.016006 11.0 143.033997 51.0 145.104706 92.0 149.044403 19.0 161.044693 72.0 179.055603 311.0 180.058502 18.0 279.231995 10.0 283.265106 18.0 341.108002 999.0 342.111115 134.0 363.091003 55.0 387.293488 12.0 423.243988 11.0 423.291412 10.0 423.3508 11.0 423.386414 12.0 423.419403 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323047 PEPMASS=535.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 268.406 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323047 SCANS=1508 65.014397 27.0 65.998398 23.0 92.025497 217.0 108.020401 169.0 126.030998 181.0 135.031296 999.0 136.035904 40.0 267.073792 258.0 268.077393 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323048 PEPMASS=403.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 60.0193 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323048 SCANS=1509 59.014198 22.0 89.024696 77.0 101.024498 33.0 113.023903 42.0 119.0354 115.0 149.048004 11.0 161.044998 25.0 179.056107 159.0 221.011093 17.0 343.125397 999.0 367.068298 17.0 385.078888 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323049 PEPMASS=510.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100669 Luteolin-7-O-glucoside|Lutl-7-Glc|Cynaroside|Cinaroside|Glucoluteolin|7-Glucosylluteolin|Luteoloside|Luteolin 7-O-beta-D-glucoside|Luteolin 7-O-glucopyranoside|7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydro (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323049 SCANS=1510 61.987701 104.0 107.013702 18.0 133.0298 32.0 134.037506 11.0 149.024307 12.0 151.003601 45.0 193.383606 11.0 199.039703 16.0 227.035004 17.0 241.053894 10.0 256.037811 56.0 284.032806 873.0 285.040405 865.0 285.087097 15.0 447.093506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323050 PEPMASS=513.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 198.0504 Da; putative annotation: N/A; putative formula: C13H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run904:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323050 SCANS=1511 108.022003 23.0 109.029602 32.0 147.919205 12.0 152.011597 141.0 153.019394 132.0 165.019608 15.0 175.061203 14.0 197.043304 64.0 197.056793 18.0 202.050507 13.0 202.078796 161.0 202.095901 11.0 202.101196 18.0 315.072205 999.0 337.054199 20.0 353.019012 25.0 399.024689 23.0 467.011505 50.0 513.121887 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323051 PEPMASS=623.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 330.2415 Da; putative annotation: N/A; putative formula: C19H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323051 SCANS=1512 54.138901 20.0 57.033199 39.0 58.859798 18.0 88.864998 22.0 96.855301 28.0 113.095901 286.0 119.442703 18.0 137.253601 23.0 167.106995 50.0 179.107697 33.0 181.783997 19.0 185.118393 20.0 195.137894 39.0 200.740402 24.0 206.846893 19.0 222.877701 21.0 234.643906 23.0 249.222702 51.0 293.212585 999.0 311.16861 292.0 441.809296 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323052 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 64.0159 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323052 SCANS=1513 71.0131 13.0 73.028801 138.0 81.033897 13.0 83.049698 37.0 85.028999 37.0 93.034203 396.0 99.008499 62.0 99.0448 53.0 109.029404 17.0 111.044998 280.0 113.0243 20.0 125.0242 36.0 129.019104 32.0 137.0242 151.0 143.034805 57.0 153.019104 68.0 155.034805 144.0 169.014008 24.0 171.029907 12.0 173.045303 999.0 197.009094 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323053 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323053 SCANS=1514 85.066399 97.0 113.062103 93.0 115.0411 243.0 131.071594 16.0 157.0495 29.0 175.059296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323054 PEPMASS=725.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 384.1215 Da; putative annotation: N/A; putative formula: C13H26N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323054 SCANS=1515 51.213299 33.0 59.012402 896.0 66.783501 29.0 68.653999 25.0 70.940598 27.0 71.008797 54.0 71.012398 715.0 71.687103 28.0 73.027802 96.0 83.012398 40.0 85.027901 121.0 87.0075 58.0 89.023003 999.0 95.012199 47.0 97.027901 56.0 101.023003 777.0 113.023102 450.0 119.033699 512.0 121.028503 49.0 125.023102 401.0 131.033905 172.0 141.018997 34.0 143.033798 155.0 151.037903 32.0 159.1008 36.0 161.044495 213.0 163.825897 33.0 178.296799 33.0 179.055099 195.0 221.066605 294.0 230.467194 37.0 245.066498 49.0 263.078003 90.0 305.939514 34.0 315.124908 128.0 323.098389 431.0 328.950287 36.0 340.096313 234.0 355.077301 28.0 355.118896 666.0 355.159485 63.0 679.226807 51.0 718.389771 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323055 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86LM_GW-11047-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run160:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323055 SCANS=1516 53.4417 13.0 56.126598 13.0 56.943199 15.0 59.013401 32.0 65.2743 13.0 66.448303 14.0 71.013496 44.0 84.008797 999.0 89.0242 132.0 95.9384 16.0 101.0243 52.0 104.916801 15.0 109.966904 17.0 113.024498 34.0 117.575798 16.0 119.034798 64.0 124.484001 14.0 124.494797 16.0 143.034897 21.0 160.550095 17.0 161.045395 30.0 179.056198 123.0 199.219406 16.0 231.313995 16.0 264.243103 17.0 341.1091 816.0 344.118988 39.0 426.125702 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323056 PEPMASS=417.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 224.0617 Da; putative annotation: N/A; putative formula: C2H8N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323056 SCANS=1517 57.034199 24.0 59.013599 372.0 61.988098 11.0 69.0345 24.0 71.013802 357.0 72.992996 501.0 73.029404 98.0 73.996399 12.0 75.008698 157.0 78.9589 11.0 83.013702 23.0 85.029404 241.0 86.0327 12.0 87.008698 138.0 89.0243 118.0 95.013802 45.0 99.008698 38.0 101.0243 169.0 103.0037 119.0 112.985603 49.0 113.024399 389.0 114.027496 34.0 115.003601 23.0 116.011398 79.0 129.019302 37.0 131.035095 69.0 133.014297 62.0 157.014099 28.0 162.056198 36.0 163.024597 44.0 174.956207 12.0 175.024597 54.0 177.128204 24.0 193.0354 245.0 193.052994 10.0 194.039307 28.0 196.037994 38.0 203.107407 10.0 207.038803 23.0 221.118698 58.0 302.935303 44.0 320.946686 31.0 416.094208 999.0 417.096802 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323057 PEPMASS=381.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 132.0416 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323057 SCANS=1518 55.017601 49.0 57.0331 30.0 58.004601 16.0 59.009399 13.0 59.012501 389.0 69.033203 11.0 71.012398 621.0 72.991699 24.0 73.028 396.0 73.032303 12.0 75.007401 22.0 83.012398 141.0 85.028 353.0 85.999496 17.0 87.007301 44.0 89.022903 176.0 91.801399 30.0 95.012497 36.0 97.028099 31.0 99.007301 161.0 101.023003 999.0 101.0299 20.0 102.355598 11.0 111.007401 25.0 113.023003 373.0 115.038696 25.0 125.023201 42.0 129.018097 23.0 131.0336 32.0 135.044098 10.0 143.033707 42.0 146.959793 10.0 157.085999 11.0 159.028702 63.0 161.030701 11.0 161.044296 331.0 205.0336 13.0 233.066696 20.0 249.133804 646.0 250.137604 17.0 293.125793 18.0 381.175995 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323058 PEPMASS=475.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 306.2187 Da; putative annotation: N/A; putative formula: C13H31N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323058 SCANS=1519 50.925701 35.0 57.935902 34.0 60.478298 36.0 61.577702 36.0 63.3666 33.0 93.033096 44.0 121.028198 109.0 121.1754 41.0 122.035896 99.0 123.0439 360.0 137.022797 59.0 139.038696 86.0 147.062607 47.0 149.023102 471.0 150.030807 151.0 151.038895 999.0 154.025406 56.0 163.075104 81.0 165.054794 80.0 183.389008 39.0 284.03241 356.0 285.040192 121.0 407.720703 52.0 443.247589 82.0 475.086395 77.0 475.266815 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323059 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 35.9762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RZM_BESC-847-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run637:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323059 SCANS=1520 51.507099 34.0 67.156403 36.0 69.969597 36.0 76.009201 40.0 107.036301 56.0 108.020203 44.0 123.190002 49.0 133.015305 245.0 150.042099 999.0 176.057602 114.0 196.606796 45.0 266.089294 992.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323060 PEPMASS=576.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 397.3169 Da; putative annotation: N/A; putative formula: C27H43NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:7208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323060 SCANS=1521 50.308601 117.0 59.0126 999.0 69.624603 462.0 69.628799 276.0 71.012299 585.0 89.023003 359.0 96.780296 264.0 100.444298 132.0 101.023201 163.0 108.869301 116.0 113.022903 196.0 119.033203 223.0 130.085495 184.0 138.604599 125.0 157.133804 143.0 206.188202 135.0 281.282196 146.0 349.235596 128.0 352.321899 763.0 396.309998 929.0 404.952209 134.0 576.371887 573.0 576.441223 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323061 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C15H18N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323061 SCANS=1522 56.331902 53.0 59.012299 119.0 67.1343 56.0 68.996902 61.0 69.408897 393.0 71.012604 101.0 73.377296 50.0 75.197098 52.0 80.548798 60.0 96.7771 74.0 96.782204 66.0 122.035896 168.0 123.043602 553.0 123.333801 56.0 151.038498 999.0 154.590897 57.0 157.684601 59.0 224.968796 57.0 267.778015 61.0 323.078003 69.0 410.094086 57.0 540.681824 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323062 PEPMASS=655.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.3502 Da; putative annotation: N/A; putative formula: C29H48O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323062 SCANS=1523 59.013901 390.0 71.013802 295.0 73.901802 51.0 78.959099 314.0 84.086197 61.0 89.0242 383.0 101.024597 155.0 113.025002 95.0 119.035301 106.0 152.996597 110.0 199.170502 90.0 203.816605 56.0 219.489197 53.0 240.028595 85.0 253.218307 85.0 431.358398 294.0 475.347595 366.0 495.256104 103.0 655.40802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323063 PEPMASS=355.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15(S)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323063 SCANS=1524 59.013802 56.0 99.081497 11.0 113.097099 32.0 121.102303 40.0 133.102493 10.0 149.133606 11.0 175.1492 159.0 203.180695 31.0 219.139099 352.0 257.227509 192.0 275.238098 13.0 301.217194 395.0 319.227692 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323064 PEPMASS=356.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of guanosine CollisionEnergy:102040 (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1F:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323064 SCANS=1525 53.625301 38.0 53.640099 43.0 67.621399 53.0 76.718201 47.0 108.834198 46.0 116.341599 46.0 123.519402 45.0 133.014893 189.0 137.468506 46.0 140.364807 45.0 143.313095 43.0 144.330795 47.0 149.627197 45.0 150.035797 63.0 150.041901 999.0 154.460999 41.0 164.077698 44.0 173.459106 89.0 176.996994 44.0 218.110306 46.0 282.084198 807.0 316.333496 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323065 PEPMASS=364.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3D:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323065 SCANS=1526 55.887901 16.0 64.4804 17.0 66.829102 17.0 67.433899 15.0 68.342697 16.0 93.923599 15.0 96.625099 16.0 108.019897 37.0 110.135002 18.0 124.072098 20.0 133.015396 128.0 134.984406 17.0 135.902298 17.0 150.035004 30.0 150.041794 870.0 150.048798 17.0 164.809692 16.0 171.211594 17.0 172.023407 20.0 173.462006 126.0 176.057404 113.0 249.379395 20.0 266.089294 999.0 266.102997 15.0 266.105896 33.0 293.819305 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323066 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 360.0817 Da; putative annotation: N/A; putative formula: C24H13N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323066 SCANS=1527 81.034302 17.0 83.013702 12.0 109.029701 10.0 116.928497 19.0 121.029701 12.0 123.045097 252.0 125.0243 38.0 137.024307 20.0 163.039505 13.0 167.034897 999.0 181.050003 25.0 191.035202 109.0 209.044998 38.0 329.087494 557.0 527.113586 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323067 PEPMASS=599.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 420.143 Da; putative annotation: N/A; putative formula: C22H28O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323067 SCANS=1528 51.435398 70.0 59.012402 698.0 61.833698 76.0 63.420399 81.0 71.012299 592.0 80.184799 89.0 83.012001 73.0 86.584999 84.0 89.022903 999.0 93.083397 75.0 101.022903 372.0 113.023102 241.0 119.033501 475.0 131.034302 100.0 159.302795 93.0 161.044601 87.0 165.054596 209.0 167.070404 523.0 179.033401 82.0 179.055603 321.0 195.066406 114.0 213.113007 91.0 343.118988 181.0 355.571411 90.0 389.162415 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323068 PEPMASS=633.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.3468 Da; putative annotation: N/A; putative formula: C31H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096951_n:scan:2379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323068 SCANS=1529 51.1758 194.0 51.671398 179.0 59.012299 800.0 63.120499 173.0 64.153198 182.0 64.319801 166.0 71.012398 557.0 78.958 355.0 83.647499 288.0 89.023003 999.0 101.023003 336.0 113.023598 236.0 119.033897 270.0 141.410706 239.0 172.490005 220.0 179.055695 461.0 179.538803 213.0 188.328598 222.0 201.0103 306.0 206.752701 222.0 219.858704 255.0 247.173096 215.0 249.184601 286.0 271.22879 711.0 339.2005 842.0 339.633698 239.0 378.343689 244.0 480.33551 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323069 PEPMASS=625.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.3401 Da; putative annotation: N/A; putative formula: C29H50O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323069 SCANS=1530 50.8195 157.0 51.628101 147.0 56.4039 155.0 59.012402 782.0 64.962997 156.0 71.012299 685.0 77.836502 175.0 89.023003 916.0 99.007103 229.0 101.023102 338.0 105.018204 238.0 113.023102 268.0 117.697502 183.0 119.0336 343.0 121.028099 999.0 125.096199 538.0 145.117004 205.0 161.427307 196.0 307.194885 204.0 311.224396 242.0 313.239014 796.0 339.200806 270.0 445.331909 291.0 524.103271 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323070 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323070 SCANS=1531 53.6814 68.0 59.009602 84.0 59.012402 954.0 66.947403 75.0 69.650299 88.0 71.012299 597.0 73.164497 78.0 75.007103 76.0 81.209297 84.0 83.012199 98.0 83.7304 91.0 83.793404 94.0 89.022903 999.0 91.016899 81.0 96.958504 251.0 101.022797 219.0 101.720398 87.0 113.022903 244.0 127.002098 164.0 127.0252 150.0 130.086197 425.0 131.033798 361.0 133.049606 128.0 142.983002 127.0 149.044296 389.0 150.040802 107.0 151.025101 395.0 151.060104 654.0 156.997894 185.0 168.998398 267.0 204.602402 105.0 215.004105 319.0 222.993698 88.0 254.984894 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323071 PEPMASS=845.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 342.1193 Da; putative annotation: Junipediol A 8-glucoside; putative formula: C16H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323071 SCANS=1532 59.014099 253.0 71.014297 231.0 87.009201 73.0 89.024696 596.0 98.926804 39.0 101.024696 265.0 113.025299 157.0 119.035896 179.0 143.036697 63.0 149.045898 88.0 161.046097 139.0 176.315094 48.0 179.057007 746.0 221.0681 415.0 323.098694 58.0 341.109406 169.0 387.992096 39.0 401.058899 121.0 407.376892 43.0 432.049591 40.0 503.162903 999.0 575.889282 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323072 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0576 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:4755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323072 SCANS=1533 53.4813 30.0 54.172901 32.0 57.033901 55.0 58.005199 183.0 59.013199 899.0 71.013298 959.0 72.992798 194.0 73.0289 186.0 80.569504 35.0 83.049698 41.0 85.029198 280.0 87.008499 151.0 87.520798 38.0 89.024101 999.0 89.867302 37.0 92.5989 41.0 93.034302 118.0 99.008499 68.0 99.045303 57.0 101.024498 282.0 103.0401 173.0 107.718597 44.0 119.034798 138.0 119.049896 47.0 124.8451 44.0 129.056198 79.0 145.029602 43.0 145.050598 176.0 161.045303 260.0 163.061203 759.0 173.0457 262.0 181.072205 69.0 183.0121 809.0 197.027695 63.0 216.008301 64.0 265.093506 43.0 325.11441 493.0 325.183685 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323073 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.1264 Da; putative annotation: Mussaenosidic acid; putative formula: C16H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323073 SCANS=1534 53.845402 101.0 59.009998 125.0 59.012501 843.0 69.193604 115.0 70.924797 256.0 71.012497 470.0 85.028099 172.0 89.023003 276.0 90.503899 138.0 96.332603 136.0 101.0233 143.0 102.8013 121.0 107.049004 131.0 107.690498 124.0 113.022797 173.0 119.033302 254.0 134.700607 117.0 179.054596 206.0 267.794403 124.0 271.147797 135.0 302.962006 136.0 306.719086 119.0 537.18042 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323074 PEPMASS=481.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1152 Da; putative annotation: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate; putative formula: C17H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323074 SCANS=1535 59.012402 993.0 69.743202 175.0 71.012299 641.0 89.023003 999.0 101.023201 361.0 113.023598 239.0 117.820297 183.0 119.033699 449.0 142.170197 217.0 158.076004 199.0 255.070496 267.0 270.089813 434.0 271.062103 233.0 271.098297 464.0 301.109192 411.0 382.841797 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323075 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323075 SCANS=1536 52.107498 39.0 56.956501 47.0 57.090698 39.0 59.012699 999.0 60.016102 103.0 61.987301 71.0 63.042 42.0 71.012703 403.0 72.016098 96.0 89.0233 319.0 91.054199 42.0 101.0233 153.0 102.026703 64.0 107.049103 96.0 113.023399 144.0 114.026604 63.0 115.988197 41.0 116.0494 184.0 117.033203 37.0 117.052696 197.0 119.033897 106.0 120.0373 67.0 120.835403 45.0 123.043602 41.0 128.602402 40.0 134.036102 267.0 135.0439 238.0 135.947998 35.0 136.241806 43.0 160.039398 220.0 161.042603 355.0 163.039001 374.0 165.089706 36.0 177.322205 39.0 194.079102 44.0 197.346893 45.0 202.050003 61.0 203.053497 201.0 207.029007 106.0 218.578995 83.0 233.163101 40.0 249.667206 40.0 263.074707 198.0 293.412994 39.0 298.909302 40.0 303.472992 77.0 303.525085 44.0 305.118591 44.0 323.095886 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323076 PEPMASS=428.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323076 SCANS=1537 52.9916 20.0 53.9207 19.0 70.695297 23.0 71.706703 26.0 82.759102 22.0 83.013603 112.0 87.003197 32.0 87.008598 999.0 89.0243 49.0 96.959801 44.0 98.061096 29.0 100.040199 36.0 119.034698 95.0 123.514603 25.0 140.035004 49.0 142.050903 402.0 170.0457 232.0 202.073196 53.0 206.968903 245.0 290.088013 44.0 308.098511 207.0 426.212891 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323077 PEPMASS=1246.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323077 SCANS=1538 183.013504 12.0 197.026794 40.0 230.025803 36.0 323.171387 11.0 325.185303 999.0 326.188904 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323078 PEPMASS=1626.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rutin (delta mass: 1017.5883 Da; putative annotation: N/A; putative formula: C52H83N5O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_RC4_01_2981:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323078 SCANS=1539 149.694595 15.0 151.003204 40.0 178.997498 64.0 190.023697 14.0 207.032104 12.0 245.048294 10.0 255.514603 10.0 271.025604 35.0 272.014709 11.0 272.034912 14.0 287.96759 24.0 300.027893 749.0 301.033112 350.0 302.037994 88.0 608.178284 11.0 608.655518 15.0 608.887085 13.0 609.146912 999.0 610.150391 254.0 611.157593 88.0 612.179688 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323079 PEPMASS=1736.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of avicularin (delta mass: 1303.2609 Da; putative annotation: N/A; putative formula: C83H167N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3001:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323079 SCANS=1540 121.039597 12.0 151.014099 10.0 178.999405 14.0 271.020813 18.0 300.0289 420.0 301.035614 485.0 301.884003 10.0 302.039093 61.0 433.079193 999.0 434.084198 205.0 435.062897 25.0 867.166809 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323080 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 610.1509 Da; putative annotation: N/A; putative formula: C31H30O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_3176:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323080 SCANS=1541 178.998199 11.0 227.032196 27.0 255.027603 86.0 256.041809 15.0 257.045593 12.0 283.028992 29.0 284.033295 826.0 284.681 10.0 285.038605 281.0 286.033203 13.0 300.028015 16.0 429.086212 22.0 609.146484 999.0 610.152588 249.0 611.145813 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323081 PEPMASS=388.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 47.016 Da; putative annotation: N/A; putative formula: C4HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E2:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323081 SCANS=1542 50.137001 127.0 57.102501 122.0 59.013199 330.0 63.372299 156.0 71.013199 177.0 83.986504 177.0 87.276001 158.0 89.024101 557.0 93.670898 153.0 101.024399 348.0 106.795197 151.0 106.986298 999.0 108.679604 149.0 113.024597 287.0 119.034798 217.0 153.731903 149.0 179.0569 211.0 195.077698 165.0 341.1091 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323082 PEPMASS=506.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 165.0445 Da; putative annotation: N/A; putative formula: C9H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_04:scan:4574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323082 SCANS=1543 59.0121 206.0 63.960899 47.0 65.532997 17.0 71.012001 143.0 76.968597 32.0 79.955803 41.0 89.022903 225.0 95.012001 21.0 100.038803 94.0 101.022797 103.0 113.022797 189.0 119.033302 102.0 161.044403 79.0 164.037201 999.0 164.061996 31.0 179.054596 229.0 222.296494 20.0 493.192902 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323083 PEPMASS=390.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 222.0979 Da; putative annotation: N/A; putative formula: C7H10N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323083 SCANS=1544 91.057198 44.0 108.043404 63.0 115.039497 491.0 122.062401 67.0 123.054199 34.0 129.103806 104.0 138.058701 179.0 150.056198 935.0 153.065308 57.0 155.033707 76.0 166.050797 275.0 168.066803 999.0 199.076508 129.0 226.117401 229.0 300.213287 212.0 390.240814 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323084 PEPMASS=531.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 190.0845 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323084 SCANS=1545 53.104099 250.0 53.462799 283.0 53.693901 324.0 59.012901 919.0 59.446499 280.0 60.1488 260.0 65.287201 252.0 66.740501 283.0 68.026001 249.0 71.012802 490.0 72.580597 307.0 77.343399 269.0 89.023399 999.0 101.023499 442.0 101.649101 304.0 113.023399 513.0 119.033699 505.0 128.034698 644.0 154.175003 264.0 172.774002 254.0 207.087296 303.0 319.354706 293.0 369.142487 471.0 395.04361 286.0 506.076508 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323085 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 58.0061 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323085 SCANS=1546 59.012699 399.0 63.5723 103.0 67.062798 103.0 68.933601 99.0 71.012802 189.0 74.345001 96.0 75.007599 461.0 87.007599 130.0 89.023399 999.0 101.023003 164.0 113.023499 181.0 119.033798 142.0 141.018494 184.0 149.044998 132.0 176.587402 98.0 179.056 107.0 181.869003 112.0 220.269897 102.0 258.589691 107.0 306.193787 131.0 309.08371 168.0 339.092987 274.0 399.114197 955.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323086 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 92.0265 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323086 SCANS=1547 59.012798 771.0 61.987099 163.0 71.012802 999.0 73.028801 259.0 74.167198 120.0 85.028503 236.0 87.007896 114.0 89.023499 789.0 98.713997 101.0 98.7686 107.0 99.008102 167.0 101.0233 843.0 101.7257 126.0 109.028503 203.0 111.008301 145.0 111.018898 169.0 113.023399 379.0 116.927803 125.0 119.033997 344.0 125.023697 194.0 128.035004 261.0 131.0345 146.0 143.034103 266.0 153.119995 123.0 161.044693 851.0 184.934494 119.0 221.018494 202.0 221.040298 148.0 221.067505 139.0 245.066498 273.0 247.459305 132.0 303.093414 152.0 343.375488 119.0 345.148285 169.0 433.136597 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323087 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 280.1311 Da; putative annotation: N/A; putative formula: C15H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323087 SCANS=1548 51.0219 62.0 53.378201 55.0 54.9967 55.0 57.033199 216.0 59.012501 842.0 62.857601 55.0 71.012497 462.0 83.048798 125.0 85.028099 254.0 88.039101 66.0 89.023003 261.0 95.049004 85.0 97.064598 102.0 97.238998 58.0 101.022903 142.0 113.022697 118.0 119.033203 128.0 128.223999 56.0 139.0383 96.0 147.043503 57.0 147.080704 90.0 149.095993 90.0 152.009903 78.0 177.0905 392.0 185.777695 57.0 217.122406 217.0 221.081894 81.0 261.112701 139.0 271.146301 67.0 279.122894 348.0 294.125092 65.0 373.113892 122.0 437.310486 79.0 459.129486 157.0 459.189606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323088 PEPMASS=513.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 172.081 Da; putative annotation: N/A; putative formula: C12H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323088 SCANS=1549 57.034 685.0 59.010201 44.0 59.013302 999.0 67.477303 32.0 68.995003 183.0 69.573196 29.0 71.013199 416.0 72.991997 34.0 73.029297 191.0 78.547699 28.0 83.013603 37.0 83.050201 225.0 85.028999 126.0 87.0084 31.0 87.848198 38.0 88.852501 31.0 89.024399 358.0 90.508698 36.0 97.029602 43.0 97.345001 31.0 99.044899 987.0 101.024498 474.0 112.985802 373.0 113.024597 299.0 113.061302 36.0 119.035103 190.0 119.498398 34.0 123.046097 71.0 125.0242 456.0 127.559196 32.0 129.242905 34.0 130.992493 236.0 131.0354 50.0 137.098297 39.0 161.025406 35.0 161.046707 126.0 167.035904 74.0 175.075699 40.0 177.945007 33.0 179.055695 44.0 189.092606 222.0 207.749207 33.0 210.404495 34.0 295.133392 495.0 315.157593 97.0 321.618103 35.0 360.731812 39.0 420.361298 40.0 477.212708 298.0 506.2388 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323089 PEPMASS=346.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 185.9992 Da; putative annotation: N/A; putative formula: C8H10O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323089 SCANS=1550 79.956398 58.0 80.964401 25.0 96.959099 39.0 116.049698 278.0 160.039795 999.0 160.051605 20.0 183.011703 13.0 219.493195 22.0 222.092499 97.0 251.026306 20.0 258.157715 18.0 266.049805 19.0 266.083313 53.0 270.122498 14.0 302.050293 25.0 302.146515 18.0 302.184906 25.0 346.040405 178.0 346.078796 13.0 346.127289 49.0 346.178589 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323090 PEPMASS=297.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU131753 2,3,4-Trihydroxbenzophenone|2,3,4-Trihydroxybenzophenone|phenyl-(2,3,4-trihydroxyphenyl)methanone (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323090 SCANS=1551 91.018799 999.0 93.0345 726.0 101.723396 23.0 109.029404 90.0 117.0345 50.0 135.008698 606.0 135.014496 31.0 153.019196 245.0 156.211197 25.0 157.065506 28.0 183.012207 52.0 185.060699 107.0 205.519501 26.0 229.050507 217.0 250.603195 23.0 251.791794 23.0 264.71759 22.0 270.382385 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323091 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323091 SCANS=1552 74.419502 18.0 102.795601 22.0 103.810997 20.0 112.009003 17.0 150.914993 59.0 156.055801 25.0 182.060196 36.0 194.905396 21.0 197.082794 999.0 220.206497 22.0 241.175903 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323092 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1569 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323092 SCANS=1553 50.280602 84.0 50.521801 86.0 50.783699 94.0 53.9897 95.0 55.489201 81.0 59.013199 588.0 59.876598 101.0 61.499599 102.0 62.499001 98.0 62.7939 90.0 64.379402 93.0 64.738701 96.0 65.993698 84.0 68.751404 93.0 71.013298 449.0 73.0756 110.0 75.919601 99.0 80.621002 105.0 89.024101 999.0 91.913597 366.0 94.915604 94.0 96.041801 113.0 100.345596 111.0 101.0243 319.0 113.024498 192.0 116.928497 225.0 119.035004 331.0 134.163193 119.0 150.657303 109.0 162.091202 121.0 162.505096 139.0 191.055801 118.0 195.209198 124.0 198.464706 114.0 237.149597 352.0 299.991791 167.0 301.819397 118.0 316.797607 118.0 373.186798 407.0 417.047699 265.0 417.130005 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323093 PEPMASS=545.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100656 Isorhamnetin-3-O-glucoside|Isor-3-Glc|Isorhamnetin-3-beta-D-galactopyranoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323093 SCANS=1554 57.4953 35.0 65.003197 42.0 68.995903 232.0 78.959099 43.0 91.357201 40.0 91.463501 109.0 112.985802 78.0 133.029297 77.0 142.038803 47.0 143.049805 51.0 145.030502 59.0 151.004105 71.0 169.029907 61.0 169.7211 46.0 171.045807 77.0 187.039902 79.0 198.033295 53.0 199.040802 156.0 201.020004 82.0 215.035599 131.0 226.026001 87.0 227.035095 105.0 230.063202 45.0 242.022797 377.0 243.030197 778.0 257.04599 176.0 270.017212 231.0 271.024811 751.0 285.040497 218.0 286.0448 71.0 299.019012 215.0 300.027802 76.0 314.044312 788.0 315.052094 341.0 477.103302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323094 PEPMASS=741.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 400.0761 Da; putative annotation: N/A; putative formula: C18H17N4O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323094 SCANS=1555 59.012501 455.0 59.0154 32.0 61.986801 20.0 64.223198 14.0 71.012497 375.0 71.016197 31.0 73.028397 20.0 74.960701 102.0 83.012604 18.0 85.028198 47.0 87.007797 23.0 88.986801 22.0 89.023201 637.0 90.026703 20.0 92.927498 31.0 92.958603 39.0 96.9589 40.0 101.023201 267.0 113.023201 235.0 116.971298 317.0 118.968498 40.0 119.0336 194.0 128.971298 99.0 131.033707 37.0 135.915802 19.0 143.034103 58.0 146.981598 24.0 149.0448 20.0 161.044693 56.0 176.992905 64.0 179.055603 137.0 185.314697 16.0 341.109192 422.0 341.14859 24.0 342.110504 45.0 399.067902 999.0 400.070404 132.0 401.064514 104.0 555.617126 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323095 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 230.0402 Da; putative annotation: N/A; putative formula: C13H10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323095 SCANS=1556 58.004601 51.0 59.012501 780.0 60.0158 19.0 61.987 130.0 63.991299 34.0 71.012497 655.0 72.0159 24.0 72.991898 23.0 73.028099 26.0 85.028099 102.0 87.0075 43.0 89.023102 872.0 90.026497 30.0 95.012497 35.0 96.958801 36.0 101.023201 316.0 102.026299 16.0 102.987602 34.0 113.023201 262.0 114.026497 13.0 119.033798 244.0 120.0373 19.0 121.028503 63.0 126.987602 16.0 127.0 26.0 131.0336 35.0 143.034393 69.0 149.044495 14.0 153.003601 17.0 161.044403 85.0 165.018494 534.0 166.021896 166.0 167.023407 39.0 179.055298 297.0 180.058807 19.0 195.014297 47.0 207.029495 25.0 243.036102 104.0 244.037903 14.0 327.072388 180.0 328.076294 99.0 329.078186 33.0 341.109314 999.0 342.112396 181.0 343.114502 19.0 363.088287 13.0 407.029785 75.0 408.032715 35.0 409.033691 22.0 409.090912 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323096 PEPMASS=265.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ferulic acid CollisionEnergy:102040 (delta mass: 72.0207 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323096 SCANS=1557 59.012299 23.0 71.012497 13.0 86.984001 10.0 91.796799 22.0 91.802498 18.0 121.028397 40.0 132.019897 15.0 133.028 50.0 134.035995 963.0 135.044205 13.0 137.023193 189.0 139.038696 55.0 147.043701 31.0 149.059601 443.0 150.031204 21.0 156.775101 11.0 160.015396 246.0 161.023605 19.0 175.038895 230.0 176.047302 28.0 176.505493 10.0 177.018707 16.0 178.026093 850.0 191.034607 11.0 191.070404 21.0 193.049606 999.0 193.068497 17.0 206.057404 22.0 221.082397 12.0 233.008102 18.0 247.058899 12.0 250.046997 23.0 257.123596 11.0 265.071899 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323097 PEPMASS=955.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000531 4-Methoxy-3-indolylmethyl glucosinolate (delta mass: 478.0727 Da; putative annotation: N/A; putative formula: C28H19N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_28_st2a_Amb_1h_5ul_ddms2:scan:3460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323097 SCANS=1558 74.989799 174.0 79.9562 165.0 80.963898 15.0 85.028397 11.0 95.951103 510.0 96.9589 999.0 138.969498 19.0 235.054092 75.0 241.001694 84.0 259.012299 65.0 274.989807 20.0 477.06311 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323098 PEPMASS=543.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 181.5289 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323098 SCANS=1559 52.137199 25.0 53.221802 31.0 54.060299 24.0 57.764999 35.0 78.959198 999.0 78.9618 38.0 96.969803 77.0 100.6287 27.0 113.588203 28.0 150.042603 38.0 164.522095 29.0 182.627197 26.0 211.001999 141.0 221.146393 43.0 222.126999 29.0 253.703293 30.0 262.826996 151.0 362.051514 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323099 PEPMASS=877.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 550.2187 Da; putative annotation: N/A; putative formula: C36H38O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323099 SCANS=1560 55.624599 11.0 56.838501 12.0 60.0271 12.0 61.888901 11.0 64.063698 13.0 76.650101 14.0 81.699097 15.0 82.905998 13.0 83.049698 60.0 84.723701 16.0 88.705803 15.0 91.912201 31.0 91.915001 32.0 108.944504 14.0 109.029404 24.0 119.729301 15.0 121.029404 88.0 121.461998 16.0 140.602997 14.0 143.023499 14.0 147.044998 24.0 195.100006 338.0 205.086594 277.0 206.090195 54.0 209.079498 27.0 221.0793 689.0 222.082703 75.0 225.338394 15.0 227.068604 80.0 228.072601 22.0 228.197601 15.0 239.089706 62.0 249.593597 16.0 327.123596 999.0 328.126801 216.0 333.847412 14.0 343.372314 16.0 349.105896 217.0 350.1091 35.0 393.640594 15.0 408.667114 15.0 455.419495 15.0 465.426788 18.0 468.526794 19.0 523.161804 15.0 524.575989 15.0 555.835876 17.0 560.995728 15.0 604.531494 16.0 639.338928 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323100 PEPMASS=451.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 192.0381 Da; putative annotation: N/A; putative formula: C5H8N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323100 SCANS=1561 57.034901 38.0 78.959099 34.0 85.028603 16.0 87.007896 64.0 96.6623 11.0 96.969398 185.0 99.0084 11.0 101.023903 14.0 111.008301 11.0 117.020897 19.0 129.016296 39.0 138.9785 30.0 147.029602 73.0 168.988403 30.0 191.015305 155.0 199.002701 95.0 259.022614 999.0 352.98819 11.0 353.009888 19.0 451.050995 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323101 PEPMASS=530.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 230.0425 Da; putative annotation: N/A; putative formula: C9H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323101 SCANS=1562 78.959801 24.0 96.969803 88.0 138.983795 13.0 199.000595 133.0 210.999893 48.0 229.011795 159.0 282.039612 105.0 300.049805 999.0 529.942383 22.0 530.06488 50.0 530.09137 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323102 PEPMASS=419.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltryptophan (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323102 SCANS=1563 58.0284 27.0 70.028297 73.0 71.197601 11.0 72.044098 21.0 74.0233 277.0 96.731003 11.0 98.0233 44.0 116.033997 221.0 116.048798 38.0 119.015602 45.0 159.091904 12.0 201.102905 64.0 203.082001 591.0 204.085297 23.0 245.093201 999.0 246.096497 49.0 400.240204 22.0 419.167511 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323103 PEPMASS=439.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-L-tryptophan (delta mass: 220.0851 Da; putative annotation: N/A; putative formula: C11H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_D:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323103 SCANS=1564 72.007599 17.0 74.0233 89.0 114.932701 13.0 116.927101 13.0 119.015701 20.0 132.044296 128.0 144.044403 200.0 158.059998 35.0 175.086807 50.0 202.050995 16.0 219.077194 999.0 220.080704 43.0 237.088196 24.0 343.181091 19.0 361.191711 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323104 PEPMASS=566.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 378.1589 Da; putative annotation: N/A; putative formula: C23H26N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_10:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323104 SCANS=1565 59.0126 196.0 68.731201 11.0 116.049599 78.0 142.065399 40.0 144.081207 29.0 188.053894 19.0 188.058502 19.0 188.071304 999.0 264.554993 10.0 377.151489 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323105 PEPMASS=352.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 164.0685 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_03:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323105 SCANS=1566 59.012501 214.0 70.012901 13.0 99.9245 32.0 101.023201 20.0 115.919502 17.0 116.0495 86.0 116.928001 11.0 142.065201 30.0 144.080994 30.0 163.060394 63.0 188.070999 999.0 324.868988 11.0 352.141602 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323106 PEPMASS=462.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 203.0781 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323106 SCANS=1567 78.959999 98.0 96.010201 27.0 96.969597 291.0 109.036102 29.0 113.035103 51.0 124.042099 23.0 138.979599 16.0 168.994507 67.0 171.111298 18.0 179.044403 28.0 198.998596 49.0 223.001007 10.0 241.014099 48.0 259.021393 635.0 299.090393 60.0 301.034698 24.0 343.042786 275.0 361.053314 262.0 374.153412 53.0 444.087097 175.0 444.157715 44.0 444.177002 29.0 462.100311 999.0 462.176514 185.0 462.193695 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323107 PEPMASS=369.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 196.0345 Da; putative annotation: N/A; putative formula: C10H6F2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323107 SCANS=1568 73.028999 114.0 83.049896 30.0 85.029198 31.0 93.034302 413.0 94.037697 29.0 99.008598 61.0 99.044998 58.0 111.045097 294.0 112.0485 21.0 129.019394 30.0 137.024307 146.0 138.027603 14.0 143.034805 51.0 155.034897 188.0 156.038101 17.0 173.045303 999.0 174.048706 92.0 369.079803 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323108 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 36.0724 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:8911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323108 SCANS=1569 52.506901 145.0 53.0854 205.0 54.948399 154.0 58.432598 155.0 59.013199 524.0 59.122299 168.0 59.360298 139.0 64.270699 175.0 65.704697 156.0 65.963997 172.0 69.889801 188.0 71.013199 310.0 74.566399 174.0 80.696602 182.0 89.023903 999.0 91.912003 271.0 91.914597 469.0 96.692101 159.0 98.215302 165.0 101.024399 305.0 119.035103 424.0 120.5485 175.0 164.071304 189.0 175.641693 199.0 179.056305 261.0 180.503494 170.0 184.916504 188.0 189.572098 169.0 209.652603 192.0 278.974701 183.0 282.471802 222.0 312.3508 220.0 314.394806 187.0 328.490997 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323109 PEPMASS=431.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 227.0526 Da; putative annotation: N/A; putative formula: C5HN13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323109 SCANS=1570 74.023102 11.0 103.053497 10.0 117.069199 52.0 130.064407 109.0 132.0802 26.0 160.074905 506.0 161.0784 15.0 204.064697 999.0 205.0681 29.0 226.046997 25.0 431.117004 77.0 431.204803 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323110 PEPMASS=434.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine-5'-monophosphate (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323110 SCANS=1571 52.216702 18.0 53.093102 18.0 54.800499 19.0 55.117298 20.0 56.038601 19.0 58.025799 18.0 62.4617 19.0 64.361198 19.0 67.124397 20.0 73.143204 24.0 74.473297 30.0 78.958099 999.0 82.518303 25.0 93.814003 19.0 96.968498 61.0 98.998299 18.0 103.077904 31.0 106.845596 17.0 116.364403 28.0 143.162903 21.0 146.960602 46.0 150.041504 48.0 170.893204 20.0 174.955795 111.0 209.564499 34.0 211.000793 89.0 232.082901 19.0 238.204605 22.0 240.942902 19.0 246.212997 17.0 263.912598 29.0 264.244293 20.0 303.497803 21.0 342.567902 21.0 362.051208 244.0 363.053894 26.0 417.963593 29.0 434.070587 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323111 PEPMASS=408.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 67.8243 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098371_n:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323111 SCANS=1572 59.012402 522.0 71.012299 374.0 72.991402 19.0 73.027702 17.0 75.007202 25.0 78.929001 12.0 84.989403 17.0 85.027901 53.0 87.007202 42.0 89.022903 788.0 91.9058 12.0 92.926498 25.0 94.979301 39.0 95.012398 18.0 101.022903 354.0 102.955101 23.0 102.9869 29.0 104.952202 14.0 105.0177 14.0 112.983902 13.0 113.022903 287.0 115.995499 19.0 119.033501 364.0 125.023102 18.0 126.987297 44.0 126.999901 50.0 131.033798 72.0 139.000305 37.0 141.003006 45.0 141.014694 25.0 142.982697 23.0 143.033707 122.0 147.028702 16.0 149.044296 44.0 158.977402 36.0 161.044601 109.0 179.054993 391.0 183.013901 20.0 185.663696 14.0 187.008896 13.0 187.041595 14.0 195.013397 77.0 196.435394 12.0 204.965103 77.0 221.066101 32.0 243.035599 241.0 281.088715 19.0 341.108704 999.0 363.082092 38.0 409.106995 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323112 PEPMASS=1217.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 594.1597 Da; putative annotation: N/A; putative formula: C28H26N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323112 SCANS=1573 113.024101 36.0 133.029205 36.0 135.0448 45.0 161.024002 431.0 162.027603 12.0 173.550903 20.0 179.034607 22.0 284.031708 13.0 285.039795 24.0 300.999115 11.0 315.107788 15.0 461.165894 111.0 593.14978 22.0 623.19751 999.0 624.200989 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323113 PEPMASS=516.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 205.0744 Da; putative annotation: N/A; putative formula: C11H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_2NEG:scan:4622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323113 SCANS=1574 71.024803 17.0 91.055 26.0 146.060806 11.0 147.044998 68.0 163.087708 45.0 164.071594 56.0 173.474701 12.0 175.087601 102.0 204.067001 64.0 250.123596 12.0 311.140411 999.0 312.144287 56.0 380.130615 14.0 516.274475 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323114 PEPMASS=379.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid; LC-tDDA; CE10 (delta mass: 211.9889 Da; putative annotation: N/A; putative formula: C7H4N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323114 SCANS=1575 69.007599 31.0 69.008102 67.0 69.008698 106.0 69.009201 115.0 69.009804 78.0 69.0103 40.0 75.007004 26.0 75.007698 54.0 75.008301 82.0 75.008904 83.0 75.009499 52.0 96.0177 33.0 96.0186 94.0 96.019501 160.0 96.020401 201.0 96.021202 151.0 96.022102 86.0 97.002197 29.0 97.003098 53.0 97.003998 74.0 97.004898 63.0 97.005798 36.0 124.010902 41.0 124.012199 131.0 124.013603 244.0 124.0149 349.0 124.016197 307.0 124.017502 186.0 124.018799 74.0 135.026703 72.0 135.028198 128.0 135.029602 176.0 135.031097 147.0 135.032593 87.0 135.034103 32.0 167.013397 65.0 167.015396 237.0 167.017502 556.0 167.019501 900.0 167.021606 999.0 167.023605 686.0 167.025696 359.0 167.027695 105.0 167.0298 30.0 189.002701 26.0 253.984207 64.0 253.988098 107.0 253.991898 122.0 253.995804 85.0 253.999603 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323115 PEPMASS=603.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantiamine (delta mass: 302.1752 Da; putative annotation: N/A; putative formula: C14H27N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_BA12_01_3328:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323115 SCANS=1576 135.093796 15.0 217.076004 35.0 232.095001 21.0 258.113007 35.0 286.147705 14.0 301.167694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323116 PEPMASS=555.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 278.0763 Da; putative annotation: N/A; putative formula: C10H10N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_2970:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323116 SCANS=1577 86.068802 19.0 86.094398 25.0 86.919601 29.0 90.503304 14.0 97.033096 22.0 153.054001 89.0 159.036697 20.0 161.031204 22.0 163.0849 30.0 175.038803 53.0 190.028702 203.0 193.016907 21.0 200.0439 26.0 201.0569 13.0 203.027206 24.0 205.049301 855.0 215.0746 26.0 218.059998 78.0 230.718903 29.0 233.081802 999.0 233.141693 54.0 233.692093 10.0 275.265015 24.0 277.071411 779.0 277.177307 14.0 431.247314 47.0 555.15979 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323117 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_23_Top10_posneg_neg:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323117 SCANS=1578 57.034199 91.0 59.013401 100.0 59.013599 88.0 71.013 169.0 71.013298 312.0 71.013603 447.0 71.013802 395.0 71.014099 239.0 71.014397 94.0 72.992401 98.0 72.992699 160.0 72.992996 180.0 72.993301 123.0 75.008102 86.0 75.0084 146.0 75.008698 186.0 75.009003 141.0 85.028603 223.0 85.028999 455.0 85.029404 701.0 85.029701 699.0 85.030098 446.0 85.030502 210.0 87.008499 105.0 87.008904 124.0 87.0093 88.0 95.0131 89.0 95.013603 149.0 95.014 181.0 95.014503 133.0 99.007896 86.0 99.008301 159.0 99.008797 225.0 99.0093 195.0 99.009697 117.0 113.022598 98.0 113.023102 325.0 113.023697 653.0 113.0243 999.0 113.024803 980.0 113.025398 625.0 113.026001 294.0 167.104401 91.0 167.105499 319.0 167.106506 644.0 167.107498 982.0 167.108505 952.0 167.109604 605.0 167.110596 283.0 175.025208 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323118 PEPMASS=385.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 193.9957 Da; putative annotation: N/A; putative formula: C9H7OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323118 SCANS=1579 50.133499 15.0 62.9757 24.0 77.686699 22.0 85.028397 54.0 87.007698 92.0 88.714699 19.0 92.2938 16.0 92.493103 15.0 96.985802 18.0 100.540298 19.0 103.676598 17.0 111.007698 586.0 113.227303 17.0 129.018295 49.0 140.225098 17.0 173.007904 56.0 191.018906 999.0 205.695007 19.0 206.953903 18.0 213.016602 31.0 217.044495 32.0 249.318207 24.0 280.991791 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323119 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323119 SCANS=1580 71.013199 13.0 73.0289 170.0 81.034103 13.0 83.049797 45.0 85.029099 39.0 93.034203 426.0 94.037598 33.0 99.008499 65.0 99.0448 66.0 111.044998 301.0 112.048401 25.0 129.019104 62.0 137.0242 164.0 138.027496 16.0 143.034698 51.0 155.034805 176.0 156.038101 17.0 173.045197 999.0 174.048599 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323120 PEPMASS=286.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 82.0011 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:7245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323120 SCANS=1581 59.012402 21.0 74.023201 14.0 82.028198 11.0 117.069298 56.0 121.027397 16.0 122.031197 23.0 130.064499 105.0 132.0802 21.0 160.074905 492.0 161.078201 13.0 204.064606 999.0 205.066696 38.0 207.911407 38.0 225.921799 22.0 285.942596 14.0 286.071014 18.0 286.163605 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323121 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323121 SCANS=1582 58.436798 12.0 113.0243 32.0 131.034698 26.0 131.473999 16.0 131.486801 16.0 131.490494 18.0 131.495804 14.0 131.508804 16.0 134.037094 61.0 149.060699 13.0 175.023895 10.0 177.055603 18.0 178.018005 14.0 178.026794 999.0 178.037399 11.0 179.030106 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323122 PEPMASS=470.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(14-Methylpentadecanoyl)phenylalanine (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:5341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323122 SCANS=1583 91.054001 39.0 91.866203 11.0 129.974304 29.0 147.044098 144.0 164.070694 794.0 254.248901 122.0 266.248901 44.0 402.301086 999.0 470.290009 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323123 PEPMASS=563.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 255.8882 Da; putative annotation: N/A; putative formula: H4O8P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097042_n:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323123 SCANS=1584 50.1591 17.0 52.473999 17.0 57.948101 21.0 57.974201 22.0 58.112701 22.0 58.851101 22.0 59.012199 22.0 59.179798 19.0 60.593201 23.0 64.014198 20.0 73.940903 23.0 78.957497 54.0 83.124001 22.0 87.007301 999.0 87.012703 57.0 96.958702 217.0 96.968201 122.0 98.059799 50.0 99.104202 23.0 101.023003 35.0 119.034103 57.0 126.903702 94.0 129.644104 21.0 131.2099 23.0 167.020203 116.0 170.044601 172.0 206.955994 65.0 206.968796 40.0 232.903397 34.0 239.252502 25.0 308.098114 219.0 350.824707 27.0 402.029694 28.0 428.051392 42.0 493.896301 26.0 539.121826 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323124 PEPMASS=561.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 246.0087 Da; putative annotation: N/A; putative formula: C13H11O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:3815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323124 SCANS=1585 71.013496 10.0 108.0214 62.0 109.029602 30.0 113.024696 16.0 152.011398 211.0 153.019394 264.0 165.019394 18.0 175.0009 49.0 193.011795 28.0 235.022598 24.0 257.004913 20.0 315.072113 999.0 337.013092 16.0 337.053802 280.0 397.075195 605.0 419.05719 162.0 479.077789 123.0 501.061005 196.0 561.079285 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323125 PEPMASS=705.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 532.1579 Da; putative annotation: N/A; putative formula: C26H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:6788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323125 SCANS=1586 72.991402 23.0 83.012199 12.0 85.027901 206.0 92.190697 11.0 96.958504 187.0 101.022697 11.0 111.007301 999.0 129.017899 97.0 154.997299 193.0 173.007904 325.0 175.038605 22.0 193.0495 28.0 287.096313 21.0 289.111603 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323126 PEPMASS=735.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 526.2053 Da; putative annotation: N/A; putative formula: C31H26N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:7160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323126 SCANS=1587 59.012199 28.0 71.0121 18.0 85.027802 255.0 96.958298 39.0 111.006699 14.0 129.018097 32.0 133.012497 19.0 147.028595 24.0 191.018494 237.0 195.068893 48.0 209.029297 999.0 371.125 19.0 620.325989 12.0 735.392822 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323127 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 180.1363 Da; putative annotation: N/A; putative formula: C9H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-SA3-CC:scan:5860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323127 SCANS=1588 67.017303 13.0 72.991501 35.0 83.012199 11.0 85.027901 194.0 101.023003 14.0 111.007401 999.0 117.017799 30.0 129.018005 80.0 135.043701 34.0 154.997406 187.0 173.008102 293.0 179.034103 25.0 191.018997 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323128 PEPMASS=254.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C - 40.0 eV (delta mass: 79.9572 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_7_MSMS_200_400_HIL_NEG:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323128 SCANS=1589 55.0186 38.0 59.0135 230.0 67.0187 38.0 68.9981 52.0 70.185303 36.0 71.013702 197.0 71.9086 36.0 72.992897 86.0 74.634804 30.0 79.928703 42.0 79.957199 156.0 80.410599 35.0 87.008797 999.0 87.060097 34.0 114.995903 52.0 115.003601 648.0 137.817093 35.0 175.024902 458.0 196.549103 35.0 224.774704 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323129 PEPMASS=949.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 486.0772 Da; putative annotation: N/A; putative formula: C27H18O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:12587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323129 SCANS=1590 66.1492 18.0 70.695999 20.0 102.045601 23.0 107.012497 44.0 109.472 20.0 112.984398 35.0 119.945702 30.0 121.028099 33.0 125.022903 80.0 129.974503 100.0 137.069397 23.0 146.965103 85.0 148.603394 22.0 151.002701 167.0 163.002808 24.0 178.998001 44.0 179.034698 43.0 220.098007 25.0 226.026901 31.0 243.030106 95.0 255.029495 228.0 256.035706 30.0 271.024994 462.0 272.030701 70.0 300.027588 880.0 301.03479 522.0 302.038086 70.0 323.016815 100.0 342.433105 29.0 387.478302 26.0 463.088715 999.0 464.091888 182.0 502.458313 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323130 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.157 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323130 SCANS=1591 51.3102 95.0 57.851501 107.0 59.012501 840.0 61.9869 999.0 63.3419 104.0 71.012497 494.0 72.991898 166.0 85.028 203.0 89.023003 876.0 91.979599 117.0 96.711502 119.0 101.023102 332.0 113.023003 146.0 119.033798 592.0 131.979202 150.0 150.331894 169.0 170.798599 135.0 176.324997 132.0 225.149704 835.0 226.152298 125.0 289.791199 137.0 299.47821 137.0 392.322693 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323131 PEPMASS=477.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 342.116 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323131 SCANS=1592 59.012402 43.0 71.012398 32.0 72.991699 35.0 75.007301 297.0 89.023003 58.0 101.023003 15.0 117.017998 30.0 119.033897 11.0 135.028702 999.0 136.032104 34.0 341.108795 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323132 PEPMASS=767.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 426.0776 Da; putative annotation: N/A; putative formula: C22H18O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323132 SCANS=1593 58.004601 13.0 59.012402 302.0 61.9869 16.0 71.0084 11.0 71.012398 280.0 72.991699 22.0 85.028 35.0 87.007301 21.0 89.023003 468.0 95.012299 14.0 101.023102 181.0 113.023102 143.0 118.965103 42.0 119.033699 176.0 131.0336 24.0 132.980698 14.0 143.033997 43.0 149.044006 20.0 161.044495 50.0 179.055206 151.0 341.066101 18.0 341.108887 999.0 342.11261 123.0 425.067993 92.0 426.080414 33.0 721.174194 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323133 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 158.0582 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323133 SCANS=1594 58.935902 84.0 59.012501 507.0 61.987 454.0 71.012398 446.0 71.502197 88.0 89.023003 999.0 89.759399 97.0 92.175301 91.0 97.6959 97.0 101.023697 128.0 113.023102 204.0 119.033798 264.0 129.974792 148.0 179.055099 474.0 216.151306 97.0 294.634888 110.0 337.115295 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323134 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:5668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323134 SCANS=1595 55.551998 64.0 58.004601 76.0 59.012402 913.0 61.987 107.0 71.012398 569.0 72.991898 135.0 75.007301 656.0 80.236298 80.0 89.023102 999.0 92.177902 100.0 99.0439 280.0 101.023201 313.0 104.319603 78.0 110.191498 80.0 113.0233 241.0 119.0336 390.0 142.9953 198.0 143.034103 89.0 151.210999 78.0 157.037994 111.0 198.062897 99.0 279.108887 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323135 PEPMASS=609.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 316.1402 Da; putative annotation: N/A; putative formula: C21H20N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:1_b1t1_blank:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323135 SCANS=1596 107.0495 11.0 119.049301 95.0 129.102402 360.0 163.039505 45.0 180.066193 128.0 187.108398 46.0 190.050507 10.0 249.160797 90.0 293.150787 999.0 315.133911 44.0 333.055389 13.0 609.200806 28.0 609.295776 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323136 PEPMASS=549.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetyl-L-glutamine (delta mass: 286.0972 Da; putative annotation: N/A; putative formula: C13H19O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:6639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323136 SCANS=1597 109.040604 13.0 116.928497 21.0 127.051102 120.0 128.035706 18.0 145.061798 999.0 145.076401 14.0 245.093796 15.0 263.104492 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323137 PEPMASS=671.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 348.0422 Da; putative annotation: N/A; putative formula: C23H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323137 SCANS=1598 78.945801 16.0 78.957497 702.0 96.967903 427.0 111.018097 32.0 135.029099 43.0 138.978394 38.0 150.978302 46.0 192.989197 30.0 210.999298 125.0 280.020508 43.0 323.026611 999.0 324.029114 35.0 325.033112 10.0 347.037689 437.0 348.040894 16.0 369.019714 15.0 402.993286 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323138 PEPMASS=710.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 348.0406 Da; putative annotation: N/A; putative formula: C17H17O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323138 SCANS=1599 78.943703 16.0 78.957497 999.0 96.967903 94.0 100.9104 10.0 135.029907 18.0 150.040405 15.0 210.999405 150.0 277.920013 13.0 346.05661 18.0 347.037415 164.0 362.048401 823.0 363.050903 111.0 427.006714 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323139 PEPMASS=635.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 282.0736 Da; putative annotation: N/A; putative formula: C13H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:7237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323139 SCANS=1600 59.0131 14.0 71.013199 17.0 81.513496 10.0 90.7845 11.0 91.914597 15.0 93.034203 57.0 111.045097 20.0 119.050201 17.0 125.024498 69.0 135.029907 132.0 135.045105 193.0 136.048706 15.0 137.024399 32.0 155.035202 41.0 161.024506 18.0 163.039993 65.0 164.043701 12.0 166.999298 12.0 168.006302 15.0 169.014099 227.0 170.018295 12.0 173.045395 999.0 174.048996 56.0 177.019394 17.0 179.034897 686.0 180.038193 72.0 187.725403 11.0 191.056 770.0 192.059601 71.0 193.014694 14.0 205.014404 15.0 211.024902 17.0 219.031906 10.0 275.020508 13.0 279.012787 11.0 281.029907 15.0 295.0466 17.0 300.99939 40.0 302.001892 20.0 313.057098 21.0 353.087799 379.0 354.091095 72.0 361.838287 11.0 388.446991 10.0 427.027008 10.0 465.068207 33.0 466.071289 13.0 530.231689 11.0 619.543579 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323140 PEPMASS=423.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 82.4511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323140 SCANS=1601 59.012501 116.0 71.012398 56.0 87.0075 10.0 89.022903 180.0 101.023102 63.0 113.022797 51.0 119.0336 102.0 131.033707 19.0 141.016098 13.0 143.034103 47.0 145.104797 71.0 149.044403 14.0 152.9944 13.0 161.044907 65.0 179.055801 319.0 279.2323 15.0 283.265503 20.0 341.108398 999.0 342.111511 56.0 363.091309 47.0 387.294586 27.0 423.242096 15.0 423.279297 32.0 423.352386 14.0 423.386688 13.0 423.419708 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323141 PEPMASS=349.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 82.001 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:3221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323141 SCANS=1602 45.9879 31.0 59.011299 36.0 61.989899 36.0 65.010201 31.0 66.005501 31.0 79.952499 31.0 80.916801 36.0 85.064697 31.0 92.024696 73.0 96.003601 31.0 96.9533 31.0 108.012604 36.0 108.899498 31.0 109.0242 31.0 119.985901 31.0 127.016602 31.0 135.025299 999.0 135.651505 31.0 136.947693 31.0 137.489395 31.0 144.062195 31.0 151.016403 31.0 153.045593 31.0 154.001602 36.0 157.001907 31.0 158.959198 31.0 159.9814 31.0 161.063995 31.0 162.537094 31.0 172.982605 36.0 185.089401 36.0 217.014099 31.0 220.114105 31.0 221.074295 31.0 227.067703 31.0 227.213898 31.0 233.091995 31.0 243.165207 31.0 245.077805 36.0 249.022995 31.0 257.104889 31.0 264.037689 31.0 265.130402 31.0 267.072205 390.0 270.276611 31.0 289.014496 31.0 305.104187 31.0 313.094788 31.0 317.093903 31.0 349.135101 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323142 PEPMASS=712.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 533.4811 Da; putative annotation: N/A; putative formula: C34H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:8726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323142 SCANS=1603 57.033298 22.0 58.004799 32.0 59.009499 25.0 59.0126 999.0 59.0149 16.0 59.015598 23.0 59.162498 17.0 59.165199 30.0 69.5989 86.0 70.028297 14.0 71.008499 20.0 71.012497 594.0 72.991898 54.0 73.028198 18.0 76.614799 17.0 79.168999 14.0 79.172997 25.0 80.380096 15.0 83.012398 33.0 85.028297 99.0 87.0075 21.0 89.023102 381.0 95.012398 43.0 96.630798 15.0 96.777901 27.0 101.023102 287.0 112.075203 18.0 113.023201 185.0 119.033401 232.0 131.033707 37.0 134.177002 15.0 143.033493 48.0 149.044601 24.0 161.044098 28.0 179.055298 62.0 182.355194 15.0 211.206497 100.0 257.212402 48.0 272.056396 40.0 282.244385 30.0 283.051086 17.0 292.265015 24.0 341.955414 16.0 404.234314 15.0 456.203705 54.0 532.473877 509.0 533.477722 18.0 550.48468 186.0 712.437683 71.0 712.538391 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323143 PEPMASS=808.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 36:3 (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:10809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323143 SCANS=1604 71.173401 30.0 71.417 15.0 71.449699 13.0 78.957703 360.0 82.2826 28.0 121.999603 32.0 131.478302 15.0 136.933105 16.0 140.010406 27.0 196.036606 26.0 214.2742 16.0 259.803101 14.0 275.463409 15.0 279.232788 999.0 279.264496 32.0 280.238495 19.0 281.248291 485.0 478.294189 42.0 740.52417 563.0 741.525513 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323144 PEPMASS=657.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 470.3394 Da; putative annotation: N/A; putative formula: C30H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323144 SCANS=1605 57.033901 51.0 59.0131 27.0 61.9879 12.0 83.050003 12.0 97.065697 133.0 111.081703 40.0 112.985703 28.0 123.081703 84.0 125.097 999.0 143.108002 31.0 159.102097 33.0 171.103302 10.0 173.081802 21.0 187.097397 348.0 187.114807 12.0 189.128998 25.0 215.127701 48.0 243.1241 24.0 261.135895 13.0 271.230103 28.0 299.258698 11.0 323.242615 11.0 332.2005 25.0 459.26239 22.0 657.43512 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323145 PEPMASS=319.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323145 SCANS=1606 59.013199 26.0 71.013397 39.0 85.029297 12.0 89.024002 51.0 101.024399 49.0 119.034897 17.0 137.104507 658.0 163.061798 19.0 181.071701 999.0 277.049286 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323146 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.1151 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060056:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323146 SCANS=1607 80.054703 13.0 81.139397 16.0 85.029503 103.0 88.359802 14.0 95.013802 77.0 99.715202 14.0 103.003601 37.0 103.337997 15.0 105.487 13.0 106.860298 12.0 111.522499 12.0 113.0243 999.0 120.259399 12.0 121.643997 13.0 131.465195 12.0 131.477997 23.0 131.492096 24.0 131.498306 23.0 131.512405 35.0 131.517502 57.0 131.5233 59.0 131.534897 36.0 131.541 29.0 131.547104 18.0 131.552307 25.0 131.572998 12.0 131.583496 21.0 132.033295 12.0 132.924805 12.0 140.6987 12.0 142.516098 14.0 147.625595 12.0 155.107498 279.0 157.246902 12.0 160.2845 12.0 165.018005 14.0 175.024597 855.0 177.367706 12.0 189.765594 13.0 190.889999 14.0 193.817902 15.0 198.640106 17.0 201.095596 29.0 236.491104 12.0 246.297394 16.0 259.828094 14.0 308.150085 13.0 308.231903 13.0 312.15271 39.0 313.2034 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323147 PEPMASS=597.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 275.0981 Da; putative annotation: N/A; putative formula: C15H17NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323147 SCANS=1608 78.958603 28.0 96.969398 11.0 322.044403 999.0 322.071411 32.0 597.150696 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323148 PEPMASS=774.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 348.0546 Da; putative annotation: N/A; putative formula: C12H17N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:3455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323148 SCANS=1609 134.046997 19.0 158.930695 28.0 328.045898 63.0 347.046906 21.0 408.018494 57.0 426.030396 999.0 774.069885 124.0 774.099609 41.0 774.19812 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323149 PEPMASS=434.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 260.0793 Da; putative annotation: N/A; putative formula: C13H12N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-GM_n:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323149 SCANS=1610 88.039497 67.0 114.018799 97.0 115.002899 26.0 130.050201 89.0 156.029404 40.0 174.039993 999.0 200.038605 18.0 213.757294 17.0 237.091507 51.0 238.094299 36.0 298.047607 15.0 376.100311 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323150 PEPMASS=703.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 362.1218 Da; putative annotation: N/A; putative formula: C18H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A2_728:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323150 SCANS=1611 59.010201 22.0 59.0131 314.0 69.693199 10.0 71.013199 190.0 73.045097 11.0 85.028999 32.0 89.024002 249.0 101.024101 79.0 113.024399 84.0 119.035004 102.0 131.035095 16.0 132.177994 10.0 143.035202 37.0 149.899597 11.0 161.046402 15.0 170.220795 12.0 177.490402 13.0 179.056198 102.0 215.973999 11.0 341.108795 999.0 496.602905 14.0 503.267487 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323151 PEPMASS=492.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 146.022 Da; putative annotation: N/A; putative formula: C6H10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323151 SCANS=1612 72.963203 15.0 78.957397 551.0 94.923599 16.0 95.725998 12.0 96.968399 167.0 99.008797 14.0 134.046707 54.0 150.978806 19.0 154.509399 12.0 169.871506 13.0 186.170197 13.0 192.989899 21.0 211.001694 61.0 218.673706 11.0 346.054199 999.0 347.057709 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323152 PEPMASS=653.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine Monophosphate (delta mass: 307.0848 Da; putative annotation: N/A; putative formula: C11H21N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323152 SCANS=1613 78.957397 491.0 96.968201 156.0 128.034302 22.0 134.0457 18.0 143.044495 39.0 150.978806 21.0 160.005905 17.0 179.044907 11.0 210.089493 16.0 211.001907 60.0 254.076996 23.0 272.087494 40.0 306.078308 61.0 346.053802 999.0 347.057709 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323153 PEPMASS=711.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 502.1125 Da; putative annotation: N/A; putative formula: C10H22N12O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-SA3-CC:scan:5504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323153 SCANS=1614 50.716099 10.0 51.877102 11.0 57.033001 36.0 71.012398 15.0 72.9916 16.0 84.019997 21.0 85.022499 13.0 85.027901 647.0 85.033203 31.0 92.107498 23.0 92.112602 13.0 96.958397 15.0 109.151901 12.0 111.007004 24.0 129.018204 76.0 147.028702 90.0 147.751205 13.0 152.498703 14.0 163.038803 19.0 173.007904 23.0 191.018906 444.0 209.009399 26.0 209.029694 999.0 323.118195 116.0 355.067688 54.0 524.525085 16.0 594.636292 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323154 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 378.9389 Da; putative annotation: N/A; putative formula: C9H17NOS7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Faeces Global pool neg 30eV:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323154 SCANS=1615 116.046204 46.0 116.047501 86.0 116.048897 62.0 116.050301 48.0 116.051598 49.0 128.046295 56.0 128.047806 98.0 128.049194 117.0 128.050598 52.0 131.027893 60.0 131.029404 84.0 131.030899 150.0 131.032303 311.0 131.033798 563.0 131.035202 766.0 131.036697 618.0 131.038101 314.0 131.039597 129.0 131.041 59.0 132.037201 49.0 132.038696 46.0 132.040207 44.0 132.041595 42.0 144.0354 50.0 144.036896 101.0 144.038406 113.0 144.039902 184.0 144.041504 429.0 144.042999 523.0 144.044495 501.0 144.046097 251.0 144.047607 176.0 145.042999 52.0 145.046005 83.0 145.047501 57.0 146.049393 52.0 146.050903 60.0 146.052505 101.0 146.054001 207.0 146.055603 371.0 146.057098 738.0 146.058594 999.0 146.060196 834.0 146.061707 483.0 146.063202 142.0 146.064804 69.0 147.059402 77.0 147.060898 92.0 147.062393 84.0 147.063995 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323155 PEPMASS=655.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 314.121 Da; putative annotation: N/A; putative formula: C24H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323155 SCANS=1616 58.005402 53.0 59.013302 275.0 71.013397 477.0 72.992699 73.0 73.029099 11.0 83.013397 16.0 85.029198 73.0 87.008499 33.0 89.0242 614.0 95.013802 32.0 101.024498 272.0 113.024399 180.0 119.035103 186.0 131.0354 17.0 143.034698 23.0 149.045593 13.0 151.061203 60.0 161.0457 36.0 179.056198 235.0 313.114197 999.0 341.108887 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323156 PEPMASS=233.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-4,8-dimethyl-2H-chromen-2-one (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323156 SCANS=1617 79.956398 29.0 80.964104 20.0 145.065094 77.0 147.044601 29.0 149.060394 15.0 159.044205 28.0 161.059906 28.0 161.097 15.0 171.081299 13.0 174.031296 12.0 189.055298 999.0 189.091507 53.0 189.128494 24.0 191.071198 24.0 191.107605 12.0 205.050705 21.0 215.070496 13.0 215.108002 16.0 218.022095 12.0 218.338196 17.0 233.046005 262.0 233.082596 117.0 233.118393 85.0 233.154694 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323157 PEPMASS=538.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 173.967 Da; putative annotation: N/A; putative formula: C3H2N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323157 SCANS=1618 93.034698 21.0 129.012405 96.0 189.066803 17.0 206.029099 265.0 223.054993 999.0 303.077606 28.0 320.107208 209.0 364.097687 389.0 364.158203 23.0 519.784973 11.0 538.058289 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323158 PEPMASS=599.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 412.3634 Da; putative annotation: N/A; putative formula: C20H44N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_59_EMR_04_67_DN_Hilic_neg-EMR_04_67_DN:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323158 SCANS=1619 125.070702 20.0 127.0504 26.0 128.033401 16.0 145.060806 35.0 169.059998 36.0 187.072296 999.0 599.434814 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323159 PEPMASS=611.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin (delta mass: 306.054 Da; putative annotation: N/A; putative formula: C19H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC4_neg:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323159 SCANS=1620 125.0243 160.0 137.024704 48.0 139.0401 44.0 165.019302 76.0 167.035095 59.0 179.035004 48.0 203.034195 15.0 219.066193 58.0 221.045303 27.0 261.077209 33.0 305.066711 999.0 306.070007 169.0 307.072113 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323160 PEPMASS=349.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 205.1165 Da; putative annotation: N/A; putative formula: C8H20N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323160 SCANS=1621 59.013199 150.0 71.013199 22.0 88.040199 35.0 92.040901 20.0 100.076797 58.0 101.021797 17.0 104.952301 10.0 116.060303 22.0 126.040901 54.0 144.052994 999.0 144.064697 17.0 145.056305 38.0 163.048706 26.0 337.98761 10.0 348.032288 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323161 PEPMASS=447.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.0958 Da; putative annotation: N/A; putative formula: C14H20OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098405_n:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323161 SCANS=1622 57.688599 115.0 59.012299 563.0 63.062401 123.0 63.214802 125.0 71.012398 576.0 80.101402 124.0 89.023003 999.0 91.900299 177.0 97.028503 153.0 98.127197 136.0 101.023003 278.0 101.432701 148.0 109.028297 231.0 113.022903 273.0 115.039101 190.0 125.023201 554.0 131.033707 409.0 141.017807 163.0 149.044403 274.0 156.009598 162.0 161.043594 286.0 173.3759 173.0 174.955307 652.0 198.016296 144.0 224.585205 145.0 242.941101 166.0 293.089386 409.0 329.552795 169.0 391.410004 164.0 403.148987 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323162 PEPMASS=516.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323162 SCANS=1623 88.040398 34.0 114.019798 37.0 115.003799 15.0 130.050995 47.0 131.082703 52.0 156.030304 15.0 173.045593 15.0 174.040802 999.0 174.048904 23.0 174.054596 12.0 174.058304 10.0 174.088394 86.0 202.078796 91.0 202.095993 18.0 202.100601 12.0 342.112793 10.0 516.162903 25.0 516.205383 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323163 PEPMASS=509.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323163 SCANS=1624 124.016701 28.0 139.040207 17.0 152.011505 202.0 165.019394 22.0 166.027206 18.0 180.042892 30.0 193.050705 11.0 202.078796 37.0 203.071396 16.0 253.050797 47.0 268.074188 72.0 283.097687 66.0 286.0849 44.0 301.108093 999.0 301.124603 15.0 463.160797 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323164 PEPMASS=971.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 646.3605 Da; putative annotation: N/A; putative formula: C35H42N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_11b_NEG:scan:4369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323164 SCANS=1625 80.964104 124.0 81.294601 15.0 82.9599 25.0 96.959 23.0 100.171402 15.0 183.011795 25.0 197.028107 33.0 225.154404 20.0 297.156403 13.0 311.168915 264.0 312.171814 13.0 321.173706 34.0 323.164215 149.0 324.173706 25.0 325.184387 999.0 325.248688 15.0 339.2005 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323165 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 200.1045 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323165 SCANS=1626 53.7286 21.0 59.0098 32.0 59.012501 448.0 71.012398 220.0 83.048698 51.0 85.028 54.0 88.956299 23.0 89.023102 120.0 95.012604 30.0 101.022797 57.0 113.022697 62.0 119.033401 38.0 123.043198 33.0 131.489395 26.0 137.095596 48.0 155.106293 153.0 182.164001 27.0 199.0961 348.0 217.106903 56.0 379.109589 75.0 379.160187 999.0 379.235992 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323166 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 238.229 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:6627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323166 SCANS=1627 53.415501 48.0 57.627499 50.0 73.917 47.0 80.422302 46.0 96.777298 196.0 114.896103 51.0 115.302299 48.0 122.035896 104.0 123.043701 357.0 127.415199 49.0 144.664505 43.0 151.038696 999.0 195.995499 47.0 219.479095 51.0 229.174194 61.0 293.550598 48.0 324.4422 47.0 325.933594 58.0 407.331207 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323167 PEPMASS=386.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:16_20230602133230:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323167 SCANS=1628 56.246201 28.0 69.668297 19.0 78.958099 136.0 87.8097 17.0 88.566002 19.0 95.849899 19.0 96.968597 34.0 112.985901 19.0 127.539902 18.0 134.046402 863.0 328.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323168 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 103.0276 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:4:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323168 SCANS=1629 55.968899 28.0 56.467999 30.0 58.028801 111.0 58.619598 33.0 65.251503 32.0 65.424896 38.0 80.639801 31.0 96.233597 34.0 100.798401 31.0 146.401093 38.0 186.057007 48.0 188.071503 999.0 205.098404 79.0 219.077393 42.0 223.145401 96.0 247.110504 127.0 291.099396 251.0 291.134613 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323169 PEPMASS=345.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Phe (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:5118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323169 SCANS=1630 91.056297 18.0 103.055 33.0 129.103806 193.0 135.052597 16.0 147.044296 62.0 164.066605 24.0 164.078201 27.0 165.056793 87.0 233.163406 128.0 277.155914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323170 PEPMASS=411.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 232.0039 Da; putative annotation: N/A; putative formula: C10H5N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323170 SCANS=1631 54.967899 194.0 59.0121 939.0 59.755299 176.0 61.054901 182.0 71.0121 911.0 83.7995 192.0 85.002403 188.0 89.022598 999.0 92.653801 221.0 95.432602 209.0 96.958298 990.0 101.022697 359.0 113.023003 323.0 179.053207 246.0 254.313095 264.0 259.916809 236.0 266.658508 236.0 280.510712 232.0 363.873108 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323171 PEPMASS=423.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 244.1095 Da; putative annotation: N/A; putative formula: C15H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323171 SCANS=1632 58.004601 16.0 59.012501 426.0 71.012398 301.0 72.9916 82.0 78.957603 12.0 85.028099 56.0 87.007301 22.0 89.023003 578.0 95.012604 18.0 101.023003 173.0 113.023003 144.0 119.0336 160.0 135.044098 15.0 143.033295 12.0 158.036102 415.0 159.043701 14.0 167.033905 20.0 172.052094 41.0 173.059204 14.0 179.054901 14.0 186.031296 11.0 199.112106 11.0 204.041702 14.0 225.092194 17.0 241.086502 10.0 243.102097 999.0 245.117905 12.0 261.11319 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323172 PEPMASS=373.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 194.0573 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323172 SCANS=1633 57.033298 14.0 58.004601 38.0 59.012501 983.0 71.012398 734.0 72.991699 157.0 73.028099 22.0 75.007301 392.0 83.012299 53.0 85.028099 109.0 87.007202 37.0 89.023003 999.0 93.032898 19.0 95.012497 30.0 99.007301 19.0 101.023003 395.0 101.0298 14.0 109.028198 73.0 113.023003 265.0 117.017799 18.0 117.033203 25.0 119.0336 335.0 121.028099 144.0 123.0438 133.0 129.018097 119.0 131.033707 20.0 133.028198 50.0 134.036102 29.0 135.0439 349.0 137.023193 52.0 143.033905 20.0 149.044296 15.0 149.059402 28.0 150.030899 18.0 151.0392 33.0 161.023193 143.0 161.044006 13.0 163.038803 16.0 165.054596 43.0 178.026901 13.0 179.033997 221.0 179.054703 15.0 193.049698 682.0 193.067902 13.0 197.044495 148.0 211.060394 41.0 219.050507 95.0 239.053406 14.0 327.107788 32.0 341.087494 145.0 373.112915 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323173 PEPMASS=385.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 192.0421 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323173 SCANS=1634 91.799004 11.0 109.028297 17.0 121.028099 11.0 133.028503 37.0 134.035904 26.0 137.022903 57.0 139.038895 23.0 161.023193 92.0 177.0186 12.0 178.026306 18.0 192.041901 59.0 193.049698 999.0 325.071594 11.0 385.093292 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323174 PEPMASS=399.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 192.048 Da; putative annotation: N/A; putative formula: CN14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323174 SCANS=1635 91.797501 34.0 91.803703 15.0 121.028 16.0 133.028198 40.0 134.035995 26.0 135.043793 120.0 137.023102 40.0 139.039001 11.0 161.023499 101.0 178.026001 23.0 179.034103 150.0 192.041901 55.0 193.049606 133.0 207.065506 999.0 318.980011 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323175 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 202.0473 Da; putative annotation: N/A; putative formula: C8H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323175 SCANS=1636 57.033798 11.0 59.0131 156.0 65.002502 20.0 67.018204 13.0 71.013199 118.0 73.0289 36.0 83.013298 19.0 85.028999 63.0 89.024002 67.0 101.0242 87.0 111.008797 126.0 113.0243 14.0 115.039902 25.0 119.034798 16.0 136.988007 51.0 154.998703 23.0 157.050293 78.0 163.061295 54.0 181.071701 999.0 183.0298 115.0 319.0672 59.0 383.120087 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323176 PEPMASS=442.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 84.98 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:6529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323176 SCANS=1637 61.988602 19.0 179.108704 50.0 191.108597 12.0 245.156097 63.0 271.135986 27.0 289.145386 31.0 311.203003 71.0 313.218994 143.0 339.19809 198.0 357.208496 999.0 398.154388 11.0 442.127991 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323177 PEPMASS=425.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:5177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323177 SCANS=1638 179.108704 59.0 191.108795 12.0 245.156006 69.0 271.135895 30.0 289.145813 40.0 295.207794 15.0 311.202301 60.0 313.218811 148.0 339.197815 206.0 357.208405 999.0 381.281494 259.0 407.262512 20.0 425.269196 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323178 PEPMASS=478.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00590 Phloretin (delta mass: 205.0586 Da; putative annotation: N/A; putative formula: C7H11NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G9:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323178 SCANS=1639 93.034302 10.0 119.050499 11.0 123.045097 28.0 125.0243 57.0 167.034897 402.0 179.034698 36.0 191.033905 10.0 195.066406 12.0 273.076904 999.0 435.128906 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323179 PEPMASS=560.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Methylpentanoyl)phenylalanine (delta mass: 298.1533 Da; putative annotation: N/A; putative formula: C16H29O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323179 SCANS=1640 72.007599 22.0 91.053802 30.0 114.091103 136.0 116.070297 171.0 126.091103 57.0 126.9039 22.0 147.0439 214.0 155.117798 12.0 157.097107 27.0 164.070602 829.0 175.059998 15.0 193.134094 12.0 248.128799 22.0 255.134598 32.0 262.144806 999.0 273.145996 71.0 315.156403 83.0 496.36911 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323180 PEPMASS=209.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxymethyl-2-furancarboxylic acid (delta mass: 68.0474 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_27NEG:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323180 SCANS=1641 67.018898 100.0 69.034599 149.0 79.018997 16.0 84.990601 11.0 95.013802 12.0 97.029701 999.0 108.0457 26.0 128.870605 12.0 141.019699 661.0 165.017303 40.0 209.007202 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323181 PEPMASS=597.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 418.3469 Da; putative annotation: N/A; putative formula: C20H48N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098414_n:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323181 SCANS=1642 59.012402 927.0 67.548203 115.0 71.012299 612.0 74.654404 147.0 89.023102 999.0 89.148102 137.0 97.028297 434.0 101.023003 434.0 113.023003 158.0 115.386497 127.0 119.033897 370.0 161.509506 141.0 175.905304 133.0 179.055206 265.0 179.984695 124.0 187.830994 120.0 231.427902 138.0 316.999298 159.0 319.301697 564.0 325.184387 207.0 380.675507 134.0 417.336609 442.0 549.427917 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323182 PEPMASS=372.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 190.0716 Da; putative annotation: N-(Aminocarbonyl)-L-phenylalanine; putative formula: C10H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323182 SCANS=1643 72.007599 74.0 72.991798 10.0 81.044296 27.0 88.0028 12.0 88.986504 11.0 97.038902 12.0 122.070999 18.0 123.055199 57.0 124.038696 13.0 130.085999 20.0 137.070999 42.0 144.080399 17.0 147.0439 385.0 164.070404 999.0 164.082199 248.0 165.065796 14.0 188.081696 26.0 206.092499 210.0 207.076096 20.0 229.109299 19.0 271.11969 16.0 330.157288 157.0 372.156097 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323183 PEPMASS=333.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 152.0133 Da; putative annotation: N/A; putative formula: C6H5N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_60_Top10_posneg:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323183 SCANS=1644 69.0084 17.0 69.008698 37.0 69.009003 58.0 69.0093 60.0 69.009499 40.0 69.009804 19.0 83.0243 27.0 83.024696 47.0 83.025002 63.0 83.025398 51.0 83.025703 30.0 96.019302 13.0 96.019699 29.0 96.020203 45.0 96.020599 48.0 96.021004 31.0 96.0215 15.0 110.035103 17.0 110.035599 26.0 110.036201 24.0 110.036697 15.0 122.023003 14.0 122.023697 13.0 138.028397 22.0 138.029205 70.0 138.029999 136.0 138.030701 201.0 138.031494 187.0 138.032303 117.0 138.033005 51.0 138.033798 12.0 166.012604 12.0 166.013596 14.0 181.029694 15.0 181.030807 20.0 181.031998 33.0 181.033203 113.0 181.034302 373.0 181.035507 696.0 181.036606 999.0 181.037796 884.0 181.038895 542.0 181.0401 228.0 181.041199 62.0 181.042404 21.0 181.043503 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323184 PEPMASS=375.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 182.0746 Da; putative annotation: N/A; putative formula: C6H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323184 SCANS=1645 57.736801 43.0 59.012798 68.0 59.013302 90.0 59.013699 82.0 59.014099 51.0 60.4086 42.0 60.4091 50.0 71.012901 66.0 71.013397 82.0 71.014 75.0 71.014603 48.0 76.637398 58.0 76.638 63.0 76.638603 48.0 78.184303 42.0 78.184998 49.0 78.1856 43.0 89.023201 60.0 89.024002 88.0 89.024803 85.0 89.025597 55.0 103.000603 112.0 103.001602 357.0 103.002502 682.0 103.003502 999.0 103.004501 916.0 103.005501 566.0 103.0065 243.0 103.0075 59.0 111.426498 45.0 111.427597 64.0 111.428703 62.0 111.429802 41.0 117.824699 49.0 117.825897 56.0 117.827103 45.0 119.487999 41.0 119.489304 50.0 119.490501 45.0 123.824097 53.0 123.825401 58.0 123.826698 45.0 193.026703 41.0 193.029205 219.0 193.031693 492.0 193.034302 784.0 193.036804 788.0 193.039398 503.0 193.041901 235.0 193.044495 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323185 PEPMASS=429.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 236.095 Da; putative annotation: N/A; putative formula: C15H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:4314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323185 SCANS=1646 58.314899 14.0 59.013401 66.0 59.863998 15.0 71.013603 61.0 72.992996 172.0 75.390999 18.0 85.029297 25.0 89.0196 21.0 89.0242 120.0 94.154999 17.0 97.920502 17.0 101.0243 67.0 101.708603 17.0 103.003601 139.0 105.6931 19.0 106.588501 15.0 111.896004 17.0 113.024399 212.0 131.034805 90.0 132.094696 21.0 133.014496 34.0 157.013306 39.0 163.024796 32.0 174.626099 17.0 175.024994 55.0 185.160004 17.0 193.017105 37.0 193.021805 15.0 193.035202 999.0 361.179413 25.0 386.124115 65.0 429.133698 34.0 429.197998 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323186 PEPMASS=411.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 218.1668 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323186 SCANS=1647 59.013599 157.0 71.013802 109.0 72.222198 18.0 72.871101 18.0 72.992996 349.0 73.029297 45.0 85.029404 94.0 89.024399 204.0 101.024101 113.0 103.0037 253.0 112.985901 43.0 113.024399 389.0 118.724403 21.0 126.1418 23.0 129.019302 28.0 131.034698 206.0 133.014297 58.0 157.014099 69.0 157.057999 19.0 158.773102 23.0 163.024902 35.0 175.024994 70.0 187.5979 20.0 193.017197 25.0 193.022095 16.0 193.035202 999.0 266.986786 27.0 304.984192 29.0 309.841614 28.0 344.980713 42.0 346.930908 25.0 380.18869 22.0 380.834808 24.0 390.98291 24.0 410.977386 52.0 411.199188 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323187 PEPMASS=403.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 213.0396 Da; putative annotation: N/A; putative formula: C8H11N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:4454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323187 SCANS=1648 144.045303 124.0 146.061096 248.0 172.040298 15.0 190.050903 999.0 212.0327 21.0 331.1185 32.0 335.187408 11.0 403.138397 39.0 403.182587 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323188 PEPMASS=602.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 390.1494 Da; putative annotation: N/A; putative formula: C23H23N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:QCDDA_SCAN3_01_HILICneg:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323188 SCANS=1649 52.4534 20.0 61.129902 23.0 65.177696 19.0 78.031403 21.0 78.270401 21.0 79.956001 242.0 80.793701 23.0 80.963898 242.0 86.650497 24.0 91.801804 29.0 96.958702 362.0 115.422798 25.0 128.352402 22.0 129.901703 24.0 132.044601 83.0 211.980804 27.0 212.001907 999.0 212.022705 46.0 367.157898 258.0 602.150879 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323189 PEPMASS=508.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norisoboldine (delta mass: 196.0739 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323189 SCANS=1650 50.920399 13.0 51.8428 11.0 58.7757 11.0 59.714199 11.0 86.511803 11.0 93.0196 12.0 114.345802 13.0 149.023102 15.0 149.059799 47.0 150.031403 28.0 165.054703 225.0 178.0504 28.0 195.065506 137.0 297.101105 45.0 310.108307 27.0 311.115814 28.0 312.124207 999.0 366.140106 14.0 460.177094 207.0 461.299408 13.0 467.415894 13.0 508.197815 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323190 PEPMASS=1301.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 868.2445 Da; putative annotation: N/A; putative formula: C44H44N4O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3308:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323190 SCANS=1651 117.037201 11.0 119.051102 22.0 125.026604 11.0 151.004501 178.0 165.022293 14.0 169.014603 36.0 175.004196 11.0 177.007004 11.0 227.068497 20.0 259.151489 11.0 271.062714 999.0 272.061188 48.0 313.061798 52.0 432.796295 11.0 433.116486 824.0 434.115295 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323191 PEPMASS=1187.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1525 Da; putative annotation: N/A; putative formula: C34H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3185:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323191 SCANS=1652 104.577499 10.0 148.845001 33.0 169.011093 18.0 227.034393 59.0 255.033096 101.0 257.040894 40.0 281.300995 23.0 281.936096 19.0 283.029602 57.0 283.118591 19.0 284.0336 992.0 284.102203 21.0 285.034393 221.0 286.58609 21.0 286.791901 35.0 429.069489 35.0 463.100708 20.0 587.529175 16.0 593.145813 999.0 594.156616 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323192 PEPMASS=377.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.0977 Da; putative annotation: N/A; putative formula: C5H10N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_26_HILICneg:scan:11083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323192 SCANS=1653 59.014 422.0 71.014198 463.0 89.024399 747.0 101.024597 269.0 113.024902 190.0 116.071701 337.0 128.036301 435.0 171.634796 125.0 179.056702 999.0 201.125793 176.0 221.064804 228.0 245.1147 231.0 262.128296 168.0 317.140594 294.0 333.130096 170.0 341.104309 143.0 377.161591 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323193 PEPMASS=1161.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 820.1411 Da; putative annotation: N/A; putative formula: C43H36N2O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323193 SCANS=1654 89.022697 41.0 101.022903 26.0 113.023201 18.0 119.033302 26.0 143.033905 18.0 161.044693 27.0 179.055496 145.0 255.233597 115.0 281.247711 170.0 303.231995 27.0 327.231812 13.0 341.10791 999.0 342.111115 35.0 480.310913 16.0 673.480774 32.0 744.559509 376.0 745.562073 47.0 766.540405 34.0 767.547974 11.0 768.547607 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323194 PEPMASS=579.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 238.2288 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:13116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323194 SCANS=1655 51.2677 66.0 54.070499 78.0 54.381001 87.0 54.434502 73.0 55.020599 79.0 55.6143 73.0 59.0131 429.0 61.480301 71.0 68.7173 86.0 71.013298 454.0 79.803902 77.0 84.590797 83.0 85.0289 96.0 87.008301 126.0 89.024101 825.0 90.205803 84.0 90.471802 80.0 92.103897 85.0 94.092003 87.0 94.514503 83.0 100.925697 97.0 101.0242 304.0 109.105698 81.0 113.024498 219.0 114.927299 93.0 115.920502 648.0 119.034897 339.0 120.184097 89.0 120.973297 83.0 130.944199 456.0 161.045502 118.0 161.727493 88.0 179.056 119.0 182.179199 93.0 183.139206 116.0 207.979797 92.0 255.232803 999.0 256.237 101.0 268.636993 106.0 341.109009 188.0 342.113007 97.0 375.952393 90.0 442.914398 100.0 463.484192 97.0 492.915009 101.0 515.168823 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323195 PEPMASS=559.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 380.1639 Da; putative annotation: N/A; putative formula: C24H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323195 SCANS=1656 53.0354 81.0 59.0131 436.0 67.048897 93.0 71.013397 569.0 82.842903 97.0 83.690201 93.0 89.024002 999.0 101.024498 262.0 113.024498 237.0 119.035301 443.0 119.394203 115.0 151.040604 123.0 165.055298 151.0 166.027603 477.0 179.0569 588.0 181.050705 927.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323196 PEPMASS=665.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 324.229 Da; putative annotation: N/A; putative formula: C19H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:12568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323196 SCANS=1657 51.1236 93.0 53.310699 86.0 57.844101 79.0 59.013199 310.0 59.3158 84.0 63.591 90.0 69.8871 78.0 70.567101 107.0 71.013397 316.0 71.849197 96.0 72.736603 96.0 87.0084 561.0 89.024002 510.0 99.363098 92.0 101.0243 311.0 110.856697 124.0 112.985703 144.0 113.024498 455.0 116.0923 97.0 119.035103 272.0 125.262703 98.0 130.2146 91.0 143.035599 97.0 161.0457 134.0 168.949097 98.0 177.033707 96.0 179.056198 177.0 253.962296 97.0 295.227509 999.0 296.230988 171.0 319.227905 126.0 324.781006 105.0 341.109589 310.0 344.825195 140.0 353.476013 96.0 357.015015 125.0 372.457092 105.0 384.398895 114.0 398.529114 102.0 412.170807 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323197 PEPMASS=264.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 85.016 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323197 SCANS=1658 52.9091 12.0 59.012199 143.0 71.0121 138.0 84.007301 999.0 89.022598 125.0 96.340302 14.0 101.022697 24.0 113.023003 30.0 142.997192 23.0 155.215393 14.0 161.480698 16.0 167.224701 16.0 168.849899 13.0 177.0513 16.0 188.3069 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323198 PEPMASS=461.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 135.9672 Da; putative annotation: N/A; putative formula: CHN2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323198 SCANS=1659 68.994904 17.0 112.986 31.0 183.012695 17.0 197.028397 41.0 198.0345 15.0 325.186401 999.0 329.268311 13.0 367.172089 62.0 393.175995 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323199 PEPMASS=477.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 298.156 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66159_neg:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323199 SCANS=1660 55.0182 69.0 57.033798 81.0 59.0103 71.0 59.0131 999.0 71.013199 565.0 78.332703 61.0 78.339104 180.0 78.348198 66.0 79.637497 47.0 83.013199 68.0 85.029099 145.0 89.024002 375.0 101.0242 212.0 106.042099 85.0 113.024399 171.0 119.034798 114.0 147.081696 73.0 149.060699 138.0 297.149994 57.0 313.333588 186.0 313.374207 222.0 315.160706 336.0 380.954498 55.0 383.997101 62.0 398.256287 52.0 477.212006 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323200 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 201.0296 Da; putative annotation: N/A; putative formula: C6H8N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323200 SCANS=1661 59.013901 757.0 65.793701 93.0 70.353302 315.0 70.357002 109.0 71.013901 600.0 72.017403 92.0 85.029404 252.0 89.024399 999.0 100.256798 86.0 101.024498 390.0 113.024399 257.0 119.035103 324.0 129.5466 84.0 143.034698 106.0 161.045303 230.0 175.664597 93.0 179.055695 791.0 180.058899 91.0 217.031006 285.0 218.144196 98.0 221.068893 105.0 260.179596 102.0 341.108002 816.0 342.112915 434.0 343.118103 276.0 378.090088 117.0 379.083008 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323201 PEPMASS=196.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 59.8456 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323201 SCANS=1662 108.0205 12.0 108.021599 16.0 108.022697 12.0 109.028297 10.0 109.029404 12.0 114.934898 11.0 114.935997 15.0 114.937202 12.0 116.932899 14.0 116.934097 18.0 116.935303 14.0 136.013794 21.0 136.015305 34.0 136.0168 37.0 136.018295 25.0 136.019806 13.0 137.015396 17.0 137.016907 20.0 137.018494 53.0 137.020004 191.0 137.0215 499.0 137.022995 832.0 137.024597 999.0 137.026093 727.0 137.027603 405.0 137.029099 127.0 137.030594 36.0 137.032196 18.0 137.033707 14.0 153.090607 15.0 153.092407 18.0 153.094193 13.0 197.037201 16.0 197.039902 49.0 197.042496 90.0 197.045105 125.0 197.047699 107.0 197.0504 64.0 197.052994 26.0 197.063507 22.0 197.066101 36.0 197.068695 38.0 197.071396 26.0 197.074005 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323202 PEPMASS=511.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 332.1835 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:8314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323202 SCANS=1663 55.801601 90.0 58.108002 90.0 59.013302 643.0 60.624001 123.0 61.1996 81.0 68.747902 106.0 71.013496 577.0 71.739197 99.0 72.7911 93.0 76.616203 104.0 89.0242 999.0 91.027397 98.0 91.914597 133.0 101.024399 467.0 106.404701 123.0 113.024597 113.0 119.035103 219.0 122.865196 96.0 123.008598 106.0 125.024399 220.0 131.035004 526.0 149.045593 841.0 158.424698 117.0 161.0457 243.0 169.014694 261.0 173.662506 99.0 179.056305 255.0 191.056503 524.0 246.369995 105.0 267.944794 123.0 282.163513 107.0 291.118805 108.0 343.693787 126.0 380.500885 151.0 465.234589 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323203 PEPMASS=416.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 228.078 Da; putative annotation: N/A; putative formula: C8H13N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:3133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323203 SCANS=1664 52.7244 32.0 63.016701 33.0 63.0172 37.0 63.0177 30.0 66.320297 33.0 66.320801 30.0 82.953201 34.0 82.953903 44.0 82.954597 39.0 86.060204 33.0 86.060898 36.0 98.022301 102.0 98.0233 230.0 98.0242 368.0 98.025101 385.0 98.026001 252.0 98.026901 122.0 114.051804 30.0 114.053001 122.0 114.054199 257.0 114.055298 399.0 114.056503 400.0 114.057602 258.0 114.0588 124.0 114.059898 33.0 126.0541 33.0 126.055397 37.0 126.056801 29.0 133.704697 31.0 133.7061 34.0 133.707596 29.0 142.046005 44.0 142.047607 145.0 142.049194 253.0 142.050797 320.0 142.052399 239.0 142.054001 134.0 142.055603 37.0 144.064697 53.0 144.066299 71.0 144.067993 66.0 144.069595 41.0 188.048096 87.0 188.050507 312.0 188.052994 646.0 188.055405 999.0 188.057907 985.0 188.060303 630.0 188.062805 297.0 188.065201 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323204 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 76.104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:10384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323204 SCANS=1665 54.236301 115.0 56.5424 139.0 57.756802 132.0 59.013199 795.0 59.4282 160.0 71.013298 837.0 75.491898 139.0 82.914497 146.0 89.024101 999.0 101.024101 627.0 102.711197 156.0 104.479797 180.0 110.395798 174.0 112.985397 233.0 113.0243 289.0 119.034897 555.0 121.029198 180.0 142.201508 155.0 147.753906 157.0 195.972 182.0 220.020096 198.0 235.0439 289.0 237.149002 227.0 244.037598 155.0 255.066803 265.0 264.883392 190.0 341.115112 261.0 346.807312 219.0 369.015106 204.0 369.997894 284.0 373.186188 737.0 417.046906 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323205 PEPMASS=523.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 182.0572 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323205 SCANS=1666 54.349499 129.0 59.0126 999.0 62.8731 148.0 68.788902 149.0 69.033302 159.0 69.207199 133.0 69.218903 131.0 71.012398 521.0 83.012497 169.0 83.6716 136.0 85.028 215.0 89.022797 294.0 89.5336 129.0 95.048897 461.0 99.594398 136.0 101.0233 172.0 111.007103 453.0 111.080399 205.0 113.023399 182.0 114.633499 160.0 119.033897 163.0 126.758904 154.0 133.470795 159.0 137.023102 295.0 137.059204 414.0 149.043304 167.0 161.0439 162.0 179.054794 219.0 181.048401 179.0 199.060303 708.0 312.012299 153.0 330.171814 143.0 351.515015 188.0 361.114502 323.0 415.856598 144.0 523.160095 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323206 PEPMASS=281.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ile (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323206 SCANS=1667 64.969101 26.0 80.963699 10.0 87.055099 28.0 88.0392 16.0 96.959099 17.0 105.995697 20.0 121.9907 18.0 130.086304 97.0 140.106705 10.0 149.985703 64.0 157.133698 167.0 183.1129 11.0 201.123901 999.0 262.827209 24.0 281.081512 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323207 PEPMASS=561.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 382.0643 Da; putative annotation: N/A; putative formula: C17H19O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:13248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323207 SCANS=1668 42.5326 154.0 48.459499 191.0 51.3894 186.0 59.014099 729.0 71.013802 511.0 75.729301 181.0 89.024498 929.0 92.912399 180.0 101.024597 223.0 113.024902 262.0 128.9729 201.0 179.0569 438.0 221.0672 301.0 235.269699 181.0 237.016907 241.0 268.982697 196.0 279.025299 533.0 283.802795 171.0 470.549896 183.0 484.190399 199.0 503.163208 999.0 561.120483 873.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323208 PEPMASS=609.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 416.1525 Da; putative annotation: N/A; putative formula: C28H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323208 SCANS=1669 59.012798 90.0 71.012802 66.0 72.991997 166.0 73.028397 33.0 75.007797 32.0 85.028397 78.0 89.0233 87.0 95.012703 15.0 99.007401 16.0 101.023201 67.0 103.002502 117.0 112.984299 12.0 113.0233 277.0 127.050003 11.0 128.033997 10.0 129.018097 50.0 131.033798 94.0 133.013397 33.0 157.013596 29.0 163.023499 23.0 175.023895 43.0 175.060303 17.0 192.991898 17.0 193.0345 999.0 193.070099 78.0 193.089005 13.0 194.037704 31.0 232.109207 13.0 590.262024 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323209 PEPMASS=443.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 154.0992 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323209 SCANS=1670 59.012299 33.0 71.012299 15.0 81.032997 17.0 83.012398 16.0 85.027802 22.0 87.0439 18.0 95.048599 20.0 97.028198 45.0 97.0644 27.0 99.043701 23.0 101.059502 20.0 109.028099 134.0 111.080101 27.0 121.028503 16.0 123.0438 84.0 125.023102 130.0 125.059799 16.0 125.095703 16.0 137.0233 82.0 139.039001 19.0 139.074905 21.0 145.0858 27.0 149.023407 31.0 151.038605 56.0 159.043793 16.0 159.101593 27.0 161.060303 42.0 164.010803 19.0 165.0186 54.0 167.034195 26.0 175.039703 26.0 179.034302 87.0 187.039597 29.0 187.096695 16.0 188.047501 30.0 202.063904 24.0 203.070801 146.0 205.050293 150.0 221.081604 28.0 227.071304 32.0 231.030197 17.0 237.113297 92.0 245.081894 314.0 247.061401 30.0 271.062103 17.0 289.072113 999.0 399.143707 25.0 425.160492 23.0 443.172089 249.0 443.268097 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323210 PEPMASS=471.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323210 SCANS=1671 53.076199 10.0 56.769402 11.0 59.012798 325.0 61.681 13.0 69.227402 10.0 71.012802 264.0 79.912498 10.0 85.028397 29.0 87.007698 24.0 89.0233 359.0 96.959099 15.0 97.062798 13.0 101.0233 128.0 113.0233 128.0 113.825798 11.0 118.965202 134.0 119.033897 120.0 128.958496 999.0 129.018295 12.0 129.054703 34.0 131.033997 25.0 142.965393 41.0 143.033905 41.0 146.070206 11.0 149.044495 14.0 150.273895 11.0 153.059601 11.0 156.981201 11.0 160.1745 12.0 161.044693 72.0 175.372101 14.0 179.055298 193.0 196.975906 13.0 202.986404 39.0 220.870102 13.0 223.903198 11.0 242.382996 10.0 244.997299 15.0 263.305603 12.0 341.108185 633.0 345.678986 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323211 PEPMASS=399.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 170.0185 Da; putative annotation: N/A; putative formula: C3H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323211 SCANS=1672 78.958504 153.0 96.969101 735.0 113.025398 22.0 115.039803 29.0 138.979996 104.0 150.980896 66.0 158.924301 132.0 158.933899 13.0 168.990005 40.0 176.935303 130.0 180.989105 27.0 192.992203 94.0 199.001999 14.0 203.054993 48.0 211.002502 206.0 229.0112 440.0 283.024994 34.0 301.033813 572.0 301.057312 94.0 301.105011 47.0 380.995605 66.0 399.009491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323212 PEPMASS=458.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 267.1682 Da; putative annotation: N/A; putative formula: C15H27NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323212 SCANS=1673 85.028297 69.0 87.007599 132.0 111.007698 827.0 112.011002 38.0 116.927498 39.0 129.018402 69.0 130.997498 20.0 173.008499 86.0 191.019196 999.0 192.022598 62.0 228.975098 12.0 250.927505 24.0 354.93869 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323213 PEPMASS=535.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltryptophan (delta mass: 290.0484 Da; putative annotation: N/A; putative formula: C13H6N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323213 SCANS=1674 58.0284 20.0 59.012299 19.0 70.028297 57.0 72.043999 15.0 74.0233 217.0 98.023399 38.0 116.034103 161.0 116.048698 30.0 119.0159 11.0 129.057205 16.0 201.102798 56.0 203.082108 476.0 204.085693 29.0 245.093201 999.0 246.096603 68.0 249.064301 10.0 253.020706 55.0 267.075409 154.0 271.031799 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323214 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 332.1835 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:3319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323214 SCANS=1675 55.017601 28.0 56.357601 48.0 57.033199 112.0 59.012501 84.0 60.623199 16.0 69.753998 20.0 71.012497 141.0 72.991699 127.0 73.028297 35.0 75.0075 421.0 75.011803 13.0 81.823196 13.0 83.012497 35.0 85.028198 724.0 85.205002 14.0 87.007401 34.0 89.0233 18.0 93.056396 15.0 95.012604 151.0 99.007301 35.0 99.8843 13.0 101.023102 29.0 103.002403 33.0 112.015404 24.0 113.023201 999.0 113.031403 21.0 113.034897 19.0 115.002502 54.0 129.018295 30.0 131.033997 25.0 133.013199 25.0 157.012604 33.0 161.134201 16.0 175.008301 20.0 175.024002 994.0 175.039505 26.0 193.035095 51.0 203.037292 24.0 230.094299 15.0 241.1465 16.0 241.401199 14.0 313.1604 17.0 331.135712 26.0 331.176392 663.0 331.207703 13.0 335.060608 16.0 502.170197 16.0 507.207092 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323215 PEPMASS=665.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (delta mass: 360.1059 Da; putative annotation: N/A; putative formula: C10H17N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323215 SCANS=1676 98.6353 15.0 125.023499 290.0 125.990601 17.0 137.023499 90.0 139.0392 74.0 165.018295 103.0 166.023895 16.0 167.034103 82.0 173.539001 225.0 179.034103 130.0 219.065598 81.0 221.045105 44.0 261.076508 42.0 273.344513 15.0 295.217499 16.0 300.99881 45.0 305.066101 999.0 306.069 74.0 345.858093 14.0 391.031311 56.0 391.531311 24.0 466.53299 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323216 PEPMASS=872.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (delta mass: 582.225 Da; putative annotation: N/A; putative formula: C27H38N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_RG7_01_3010:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323216 SCANS=1677 92.049797 52.0 118.064903 15.0 132.080704 16.0 135.0327 98.0 136.039505 84.0 158.096405 46.0 184.1129 30.0 186.091003 18.0 202.086899 22.0 202.122406 17.0 228.103607 17.0 230.078995 16.0 246.112305 201.0 290.102692 999.0 291.106812 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323217 PEPMASS=248.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_Aa:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323217 SCANS=1678 57.0336 19.0 85.028999 112.0 87.008301 268.0 96.959801 70.0 111.008598 981.0 112.012001 35.0 125.8731 84.0 127.001198 14.0 129.019196 59.0 151.000793 15.0 157.863297 30.0 169.011597 12.0 173.009003 61.0 176.858795 30.0 177.859695 28.0 180.066696 35.0 180.912003 21.0 191.019699 999.0 192.022995 51.0 213.001602 38.0 213.889496 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323218 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H8:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323218 SCANS=1679 55.3629 137.0 59.013199 813.0 59.0961 153.0 63.1446 169.0 71.013298 823.0 87.008301 183.0 89.024101 999.0 101.0243 499.0 106.085503 165.0 113.024399 240.0 119.035103 243.0 119.8349 172.0 138.031906 260.0 153.056 457.0 196.036896 261.0 220.117706 217.0 253.965393 192.0 262.20639 187.0 285.842102 184.0 358.778412 219.0 419.170807 583.0 581.224304 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323219 PEPMASS=359.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.0283 Da; putative annotation: N/A; putative formula: C6H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323219 SCANS=1680 59.012798 879.0 70.048203 49.0 71.012802 663.0 72.310402 44.0 79.289001 46.0 89.023399 999.0 95.607803 41.0 101.0233 281.0 113.023499 312.0 119.033798 98.0 125.601501 51.0 143.034195 65.0 148.951096 52.0 150.768997 51.0 161.044998 67.0 179.055496 279.0 195.484406 47.0 223.027893 161.0 252.013397 49.0 266.303589 52.0 303.503204 52.0 313.113007 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323220 PEPMASS=380.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly-Ile (delta mass: 80.0036 Da; putative annotation: N/A; putative formula: C8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:6428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323220 SCANS=1681 129.1026 16.0 130.087997 251.0 139.087494 42.0 141.102402 25.0 143.119705 160.0 169.098404 97.0 199.185303 21.0 256.204498 349.0 275.115601 11.0 282.169189 19.0 298.248596 23.0 299.238007 36.0 300.194214 999.0 342.240692 74.0 344.220703 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323221 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Tyrosylglycylglycine (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323221 SCANS=1682 52.335602 17.0 56.9944 15.0 65.467598 17.0 73.048599 18.0 73.169403 19.0 74.024696 242.0 74.7472 18.0 78.877502 16.0 78.985901 21.0 85.040398 18.0 89.088097 17.0 113.036201 20.0 142.062393 43.0 144.077896 184.0 219.076996 231.0 231.078201 23.0 235.666901 20.0 250.119507 149.0 257.118713 20.0 280.06839 36.0 294.109589 999.0 324.120605 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323222 PEPMASS=571.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323222 SCANS=1683 59.012798 119.0 65.227898 49.0 71.012901 199.0 71.106796 46.0 78.470398 48.0 87.007698 108.0 89.023399 464.0 101.023598 249.0 113.023804 86.0 119.033798 179.0 143.034302 77.0 153.016403 65.0 161.045105 158.0 161.4077 61.0 176.797806 53.0 179.055206 704.0 181.8936 56.0 187.853897 53.0 198.991394 51.0 201.777695 50.0 208.760406 52.0 221.066299 389.0 243.048798 188.0 248.433105 53.0 269.853699 59.0 289.026611 53.0 303.362305 472.0 341.109192 57.0 377.894104 54.0 451.233307 56.0 503.159302 999.0 525.143494 168.0 546.880676 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323223 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 4.3555 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S067:scan:23499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323223 SCANS=1684 149.061401 66.0 163.076508 51.0 163.144699 103.0 167.102295 105.0 220.144501 300.0 237.150299 42.0 311.203888 95.0 313.140991 999.0 313.269714 48.0 314.143707 190.0 314.155304 48.0 314.178101 332.0 315.155396 240.0 315.163513 262.0 315.181 71.0 316.155212 382.0 316.171997 144.0 316.194611 48.0 317.176392 240.0 317.187897 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323224 PEPMASS=220.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 47.0087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323224 SCANS=1685 59.013 12.0 71.0131 12.0 73.028801 201.0 74.032204 18.0 81.033997 11.0 83.049698 53.0 85.028999 45.0 93.034203 450.0 94.037498 87.0 99.0084 75.0 99.0448 81.0 109.029297 11.0 111.044998 312.0 112.048401 42.0 129.019302 41.0 137.024307 156.0 138.027695 35.0 143.034805 56.0 144.038193 11.0 155.034897 169.0 156.0383 38.0 157.050507 10.0 173.045395 999.0 174.048706 204.0 175.0495 36.0 175.060898 12.0 219.051407 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323225 PEPMASS=286.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 82.087 Da; putative annotation: N/A; putative formula: C5H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323225 SCANS=1686 103.053299 15.0 117.069199 56.0 130.064407 103.0 132.0802 24.0 160.074905 500.0 161.078003 24.0 204.064606 999.0 205.0681 45.0 286.066803 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323226 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 138.068 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060117:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323226 SCANS=1687 85.029503 76.0 95.013802 84.0 99.008598 13.0 103.003502 16.0 113.024399 704.0 129.019302 11.0 131.443405 12.0 131.455704 11.0 131.462601 16.0 131.484207 14.0 131.497803 15.0 157.013901 10.0 175.024597 386.0 202.050507 37.0 234.061996 11.0 234.076797 999.0 282.007385 101.0 295.081909 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323227 PEPMASS=323.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060130:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323227 SCANS=1688 75.067299 10.0 77.874199 11.0 80.771301 10.0 85.029404 102.0 92.628502 13.0 95.013802 74.0 103.003799 31.0 103.055 17.0 107.050102 48.0 113.024399 999.0 115.1007 11.0 116.468002 10.0 117.868401 11.0 119.538597 11.0 131.428299 15.0 131.465103 20.0 131.473007 13.0 131.491394 52.0 131.498993 39.0 131.501907 35.0 131.514801 14.0 131.517303 15.0 131.523895 16.0 133.349792 11.0 147.044998 478.0 151.039902 131.0 157.014694 14.0 175.024597 943.0 175.995605 10.0 177.503494 11.0 182.485199 10.0 187.112503 33.0 188.2771 13.0 192.787994 11.0 231.102005 35.0 242.0896 15.0 243.679306 12.0 261.148102 12.0 269.321411 10.0 275.340302 11.0 279.160095 29.0 291.258087 11.0 301.598297 11.0 305.138885 255.0 309.194794 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323228 PEPMASS=352.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 177.0787 Da; putative annotation: N/A; putative formula: C10H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060143:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323228 SCANS=1689 85.029503 104.0 85.101402 31.0 95.014 81.0 97.842697 32.0 106.486397 30.0 106.882599 32.0 107.550598 33.0 109.221397 27.0 113.0243 999.0 127.221802 27.0 131.040695 42.0 131.452896 90.0 131.469101 98.0 131.474594 106.0 131.483307 100.0 131.489304 99.0 131.498505 170.0 131.5047 48.0 131.509796 42.0 131.519104 38.0 131.546005 38.0 141.299301 29.0 154.589203 28.0 163.093399 30.0 172.071106 33.0 175.024506 471.0 176.071304 212.0 176.607697 29.0 188.434296 29.0 190.939804 31.0 191.851807 29.0 201.466797 37.0 202.360504 32.0 219.610107 29.0 220.191803 32.0 221.831207 29.0 238.067902 36.0 239.112701 32.0 246.143707 32.0 251.949799 36.0 284.379791 29.0 321.080688 34.0 327.746399 32.0 334.092194 436.0 335.094086 44.0 342.883606 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323229 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060147:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323229 SCANS=1690 66.237396 12.0 85.029503 101.0 95.013802 92.0 103.003601 40.0 111.045097 103.0 113.024399 999.0 131.443497 12.0 131.470901 21.0 131.476898 19.0 131.486298 22.0 131.492203 32.0 131.500793 28.0 131.512299 14.0 131.518906 18.0 152.565002 11.0 157.014496 17.0 175.024597 877.0 198.717194 11.0 269.114014 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323230 PEPMASS=377.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 198.2788 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089747:hops_ms2_target_neg:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323230 SCANS=1691 50.085999 23.0 53.622501 24.0 58.7771 22.0 59.013699 519.0 67.880302 26.0 69.054703 35.0 71.013702 231.0 89.0242 232.0 101.024399 93.0 113.024399 73.0 119.034798 55.0 143.034805 51.0 161.045303 56.0 179.055496 206.0 207.455902 30.0 215.032806 93.0 249.375107 27.0 254.564301 29.0 341.108307 999.0 377.085297 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323231 PEPMASS=475.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323231 SCANS=1692 58.005299 22.0 59.013199 218.0 69.034103 18.0 71.013397 350.0 72.992699 36.0 73.029099 27.0 81.034203 23.0 83.013496 24.0 85.029297 41.0 87.008499 48.0 89.0242 566.0 91.018997 12.0 93.034302 16.0 95.013901 34.0 97.029404 28.0 99.008598 17.0 101.024399 369.0 111.008698 12.0 113.024498 217.0 119.034897 388.0 121.029602 23.0 125.024498 263.0 131.035095 53.0 137.024506 66.0 143.035095 106.0 149.045593 25.0 151.0401 655.0 153.019104 10.0 161.024704 85.0 161.045395 109.0 167.035095 15.0 177.019699 11.0 179.056305 263.0 221.066895 187.0 245.066803 29.0 263.076508 67.0 305.086792 11.0 323.098297 999.0 415.159393 16.0 439.161194 187.0 443.120605 43.0 475.080505 13.0 475.128815 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323232 PEPMASS=473.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methylgallate (delta mass: 290.0791 Da; putative annotation: N/A; putative formula: C15H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323232 SCANS=1693 111.008904 11.0 124.016701 139.0 136.988098 10.0 139.003799 17.0 140.011597 21.0 152.011505 13.0 165.019394 28.0 167.035004 16.0 168.0065 75.0 180.042892 30.0 183.0298 999.0 183.044601 15.0 195.066299 22.0 202.078796 41.0 473.076294 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323233 PEPMASS=467.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323233 SCANS=1694 61.9869 62.0 71.136902 13.0 92.025703 18.0 92.0494 45.0 96.044098 22.0 108.560699 11.0 122.023697 90.0 136.039505 140.0 146.060593 15.0 151.026398 138.0 163.050507 44.0 166.013596 22.0 191.046295 15.0 191.082001 74.0 215.082397 22.0 217.025803 34.0 219.077301 729.0 241.061996 85.0 245.057205 104.0 291.115601 16.0 294.124603 11.0 338.11499 40.0 382.104797 999.0 382.991211 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323234 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305046 Ethylbeta-carboline (delta mass: 192.0737 Da; putative annotation: N/A; putative formula: C8H17OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323234 SCANS=1695 73.028503 111.0 78.958099 54.0 96.968498 11.0 137.0961 21.0 138.031403 103.0 153.091293 16.0 163.075699 16.0 180.078598 86.0 181.086502 31.0 195.102203 999.0 227.128601 92.0 387.162689 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323235 PEPMASS=271.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 59.9562 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323235 SCANS=1696 50.694801 60.0 60.009998 61.0 78.652496 66.0 79.957703 321.0 80.965302 204.0 85.390297 67.0 117.750801 57.0 118.934097 64.0 120.786697 69.0 132.046005 134.0 132.506104 66.0 137.776398 59.0 139.785507 68.0 147.8759 65.0 171.0383 64.0 173.475906 218.0 182.244003 60.0 182.977707 69.0 188.894104 63.0 191.024704 64.0 200.529007 74.0 212.003601 999.0 213.169998 77.0 213.998795 157.0 248.349701 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323236 PEPMASS=588.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 379.1267 Da; putative annotation: N/A; putative formula: C18H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:5512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323236 SCANS=1697 57.032902 21.0 59.012001 11.0 71.012199 11.0 85.027802 244.0 88.038902 11.0 92.1884 10.0 92.192902 12.0 129.017899 29.0 133.0121 16.0 135.044907 11.0 147.028305 26.0 179.034393 20.0 191.018494 285.0 191.036102 11.0 209.029297 999.0 216.087601 47.0 227.600601 10.0 250.595093 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323237 PEPMASS=739.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 566.128 Da; putative annotation: N/A; putative formula: C26H30O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl1:scan:6433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323237 SCANS=1698 72.991402 21.0 85.027802 204.0 92.190498 17.0 101.022797 15.0 111.007202 999.0 129.017899 77.0 154.997101 219.0 172.996597 12.0 173.007797 599.0 179.033997 15.0 191.0186 118.0 209.029205 95.0 367.067902 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323238 PEPMASS=401.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 208.1188 Da; putative annotation: N/A; putative formula: C7H12N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_18:scan:4418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323238 SCANS=1699 59.012001 123.0 59.015598 13.0 68.993896 16.0 71.011902 102.0 72.991096 254.0 72.996002 19.0 73.027496 44.0 75.006798 18.0 85.028397 122.0 87.006897 16.0 88.0392 27.0 89.0233 152.0 95.011902 23.0 101.0233 119.0 103.002502 172.0 112.984398 60.0 113.0233 382.0 113.031898 15.0 114.054199 16.0 116.069702 17.0 119.033302 11.0 129.018402 45.0 129.102005 15.0 130.086197 29.0 131.033905 109.0 133.013199 46.0 137.095398 16.0 149.044205 12.0 157.013306 38.0 163.023499 37.0 175.024002 47.0 192.979599 11.0 193.0345 999.0 193.076996 16.0 194.0383 36.0 207.113495 13.0 239.127899 81.0 313.225006 10.0 357.214691 84.0 400.220215 31.0 401.184601 234.0 401.240295 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323239 PEPMASS=951.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 428.1721 Da; putative annotation: N/A; putative formula: C20H33N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8353:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323239 SCANS=1700 133.031296 75.0 134.038605 22.0 135.044907 128.0 137.024902 19.0 161.024704 792.0 162.028 27.0 163.039505 97.0 178.028503 12.0 179.035599 201.0 203.070999 11.0 247.063293 14.0 343.086609 11.0 361.092102 19.0 521.175293 13.0 523.146973 999.0 524.151428 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323240 PEPMASS=759.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(5-O-((2E)-3,7-Dimethylocta-2,6-dien-1-yl)pentofuranosyl)pyrimidine-2,4(1H,3H)-dione (delta mass: 380.2181 Da; putative annotation: N/A; putative formula: C18H32N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8415:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323240 SCANS=1701 82.032799 10.0 110.023102 211.0 111.018097 31.0 122.0243 29.0 136.041504 16.0 140.034897 86.0 153.026901 18.0 164.031403 20.0 199.944397 10.0 336.180908 223.0 379.066406 15.0 379.187103 999.0 380.193115 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323241 PEPMASS=400.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 59.2211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323241 SCANS=1702 59.012402 185.0 60.015701 11.0 61.9869 237.0 66.2006 10.0 66.2024 45.0 71.012299 53.0 87.007401 11.0 89.022903 140.0 94.923599 19.0 101.023003 62.0 113.0233 46.0 115.038696 22.0 119.033501 76.0 131.033493 18.0 143.033905 38.0 143.069702 19.0 161.044693 49.0 179.055603 296.0 256.236511 22.0 279.231812 90.0 339.3284 10.0 340.329498 60.0 341.108093 999.0 342.111511 124.0 364.284912 44.0 400.07019 30.0 400.255096 48.0 400.306885 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323242 PEPMASS=158.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 69.9536 Da; putative annotation: N/A; putative formula: C2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Sept_m2:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323242 SCANS=1703 59.008801 60.0 70.993401 25.0 71.0084 37.0 73.024498 93.0 74.019699 60.0 75.004204 17.0 85.026299 34.0 86.991096 90.0 88.037498 22.0 89.021599 999.0 90.025597 75.0 91.026604 18.0 95.048698 16.0 97.064903 70.0 101.023598 22.0 102.9879 257.0 103.9888 40.0 104.985497 17.0 113.023399 27.0 113.059799 19.0 114.091599 50.0 114.987701 37.0 115.075699 31.0 116.0709 64.0 129.003403 18.0 130.982803 459.0 131.036499 25.0 131.983795 58.0 132.044693 17.0 132.980103 33.0 158.081497 154.0 158.892303 32.0 158.977997 16.0 159.031204 10.0 159.065704 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323243 PEPMASS=681.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 340.1324 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323243 SCANS=1704 55.017399 37.0 59.012501 809.0 59.107101 20.0 69.033203 43.0 71.012497 897.0 73.028 105.0 81.033302 36.0 83.012497 81.0 85.028198 159.0 87.007401 102.0 89.023102 999.0 95.012703 46.0 97.028 87.0 99.007401 74.0 101.023102 906.0 111.622902 25.0 113.023201 553.0 119.033798 435.0 125.0233 388.0 131.034103 150.0 136.0159 162.0 143.034103 169.0 151.039093 983.0 159.028503 28.0 160.063599 28.0 161.044693 174.0 179.055496 103.0 221.066193 265.0 226.1194 23.0 247.620499 29.0 297.0401 27.0 306.390686 23.0 312.22641 25.0 323.099701 153.0 324.099304 26.0 327.123505 61.0 342.110504 37.0 357.092987 49.0 357.134705 680.0 358.138702 40.0 470.897308 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323244 PEPMASS=421.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 230.0425 Da; putative annotation: N/A; putative formula: C9H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:5309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323244 SCANS=1705 55.0173 11.0 57.032902 76.0 59.012199 41.0 71.012199 74.0 72.9916 55.0 75.007103 19.0 75.870903 14.0 83.012398 15.0 84.019997 42.0 85.023697 19.0 85.027802 999.0 87.007401 14.0 89.022797 33.0 93.033401 12.0 96.958504 143.0 103.002197 25.0 109.027802 17.0 121.028 47.0 123.043503 38.0 129.018097 83.0 133.012695 50.0 137.022995 57.0 139.038696 36.0 147.028702 90.0 149.022903 70.0 165.017807 14.0 167.033295 64.0 191.018402 398.0 193.014206 18.0 209.029297 477.0 237.203598 10.0 288.281006 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323245 PEPMASS=387.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 178.0259 Da; putative annotation: N/A; putative formula: C3H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC6:scan:5089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323245 SCANS=1706 57.032902 65.0 59.012199 37.0 71.012199 46.0 72.991501 14.0 75.007004 11.0 84.020103 35.0 85.027802 999.0 87.007301 12.0 89.022697 24.0 103.0019 14.0 111.007103 37.0 123.043602 64.0 129.017899 97.0 133.012604 53.0 133.028198 21.0 147.028397 100.0 151.0383 41.0 154.996994 11.0 173.007706 33.0 177.018402 12.0 191.018494 413.0 191.036102 18.0 195.028702 18.0 209.029297 799.0 307.121399 13.0 341.108307 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323246 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of thymidine CollisionEnergy:102040 (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1D:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323246 SCANS=1707 125.0354 36.0 151.050995 60.0 173.454697 11.0 173.464005 23.0 241.082703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323247 PEPMASS=650.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 471.3707 Da; putative annotation: N/A; putative formula: C30H49NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F8:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323247 SCANS=1708 51.672001 171.0 59.0131 691.0 71.013298 642.0 83.921303 215.0 89.0242 999.0 90.168404 213.0 99.5009 194.0 101.024101 244.0 109.271004 188.0 111.583603 199.0 112.531303 187.0 113.024399 318.0 119.0354 355.0 119.284203 229.0 122.830803 207.0 179.056503 242.0 194.661194 214.0 214.380096 224.0 230.342606 228.0 233.357697 192.0 247.439102 197.0 401.668213 233.0 433.634491 255.0 626.705322 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323248 PEPMASS=337.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 162.0319 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060081:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323248 SCANS=1709 81.140404 13.0 82.503799 12.0 82.781403 11.0 85.029404 102.0 85.445297 11.0 91.070099 12.0 95.013802 84.0 96.017403 11.0 103.0037 32.0 112.597198 14.0 113.0243 994.0 131.456802 13.0 131.467407 20.0 131.478806 24.0 131.490601 19.0 131.496902 35.0 131.508606 23.0 131.514801 40.0 131.522705 33.0 131.528503 15.0 131.535706 18.0 142.8918 12.0 157.014206 18.0 161.024094 815.0 169.272003 11.0 169.530502 10.0 175.024506 999.0 252.146393 11.0 252.286194 11.0 315.169403 10.0 318.108307 22.0 319.420593 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323249 PEPMASS=208.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.9042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl1:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323249 SCANS=1710 55.0173 10.0 57.033001 80.0 59.012199 50.0 68.996696 12.0 71.012199 141.0 72.991501 30.0 75.007103 26.0 78.957397 154.0 84.020103 39.0 85.027901 999.0 87.007103 56.0 89.022797 78.0 96.958702 20.0 96.968002 13.0 101.022598 13.0 103.002098 24.0 111.007401 15.0 115.002098 14.0 118.940697 32.0 129.017899 76.0 133.012894 124.0 135.940598 23.0 136.938797 911.0 136.948303 177.0 147.028 37.0 152.943604 28.0 190.922302 12.0 191.0186 284.0 208.933594 628.0 208.9543 11.0 209.029404 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323250 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 252.0548 Da; putative annotation: N/A; putative formula: C15H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060051:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323250 SCANS=1711 113.024101 11.0 131.035004 20.0 131.497498 23.0 131.503601 25.0 131.510101 41.0 131.516098 37.0 131.520706 19.0 131.525406 21.0 131.537994 13.0 131.548706 15.0 132.495193 11.0 175.024994 31.0 193.035202 999.0 301.056793 31.0 317.050812 30.0 319.06839 20.0 427.087097 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323251 PEPMASS=405.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 224.0669 Da; putative annotation: N/A; putative formula: C8H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323251 SCANS=1712 59.0131 123.0 69.033897 11.0 71.013199 149.0 73.0289 48.0 85.029099 13.0 89.024002 100.0 99.005898 13.0 101.024101 87.0 113.0243 16.0 119.0345 17.0 131.034393 11.0 141.016403 17.0 153.016907 32.0 181.071701 999.0 203.053696 282.0 223.060593 73.0 385.132904 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323252 PEPMASS=453.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 258.0915 Da; putative annotation: N/A; putative formula: C14H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323252 SCANS=1713 59.014198 137.0 71.014297 65.0 73.029999 35.0 75.009102 104.0 85.0298 60.0 85.882698 21.0 87.009102 39.0 89.025002 56.0 91.638298 22.0 99.009201 68.0 101.025002 28.0 113.024902 21.0 129.019897 128.0 159.030899 83.0 177.041306 202.0 183.851303 21.0 187.077103 156.0 195.051895 999.0 209.067596 28.0 213.094894 24.0 215.072495 49.0 231.068802 137.0 231.102097 141.0 257.083588 81.0 275.093109 101.0 391.099915 28.0 407.084106 45.0 435.13089 29.0 453.141907 117.0 453.216492 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323253 PEPMASS=657.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP CollisionEnergy:102040 (delta mass: 329.051 Da; putative annotation: N/A; putative formula: C12H7N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_C1-C12_NEG:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323253 SCANS=1714 78.959 39.0 134.046494 544.0 173.521896 172.0 328.012299 14.0 328.044098 999.0 329.047211 75.0 383.981415 29.0 473.923309 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323254 PEPMASS=345.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 133.053 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323254 SCANS=1715 66.608101 142.0 79.957703 727.0 80.9655 999.0 91.974098 884.0 96.960999 285.0 110.330002 166.0 132.0466 469.0 212.003204 669.0 345.052185 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323255 PEPMASS=1127.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307055 NP-000004(11) (delta mass: 564.1358 Da; putative annotation: N/A; putative formula: C27H21N10OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_BA2_01_3065:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323255 SCANS=1716 297.073792 23.0 311.058014 12.0 325.069885 41.0 353.066589 202.0 354.071411 19.0 365.058289 14.0 383.078888 163.0 384.081909 13.0 413.084595 21.0 425.090515 22.0 443.097107 106.0 473.112305 68.0 503.119507 12.0 563.140076 999.0 564.144897 149.0 565.151978 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323256 PEPMASS=432.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamic acid (delta mass: 244.0694 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323256 SCANS=1717 52.304401 24.0 59.0126 93.0 72.044098 46.0 79.710899 25.0 102.054703 74.0 102.491302 25.0 103.5755 24.0 107.363701 29.0 128.033401 298.0 142.719299 30.0 144.064606 94.0 170.044601 188.0 188.054596 999.0 338.039612 29.0 392.312103 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323257 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 82.1247 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project01_P_A_Blank04_NEG_09Dec16_Brandi-WCSH8002:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323257 SCANS=1718 125.031197 25.0 149.298996 31.0 153.440002 69.0 161.044006 65.0 167.119003 53.0 173.110901 999.0 192.968994 25.0 195.060699 217.0 197.068893 138.0 211.174393 293.0 212.183304 130.0 227.3284 41.0 237.213104 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323258 PEPMASS=395.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 216.0606 Da; putative annotation: N/A; putative formula: C5H8N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:4281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323258 SCANS=1719 53.853199 49.0 59.013199 375.0 66.673698 53.0 71.013397 471.0 71.623703 64.0 72.992798 81.0 77.007599 52.0 85.029297 61.0 86.270599 73.0 89.0242 487.0 101.0242 155.0 113.0243 168.0 119.035004 119.0 146.497299 71.0 151.061203 164.0 178.901001 65.0 179.056198 288.0 230.113693 76.0 313.114105 999.0 335.096588 189.0 338.023102 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323259 PEPMASS=383.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 57.9513 Da; putative annotation: N/A; putative formula: CH-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:7-1:scan:6561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323259 SCANS=1720 83.0504 44.0 183.012695 32.0 197.027893 29.0 298.157013 27.0 325.184509 999.0 383.143494 251.0 383.241913 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323260 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:5706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323260 SCANS=1721 55.0182 21.0 57.033798 63.0 58.005199 14.0 59.013199 117.0 67.018303 43.0 68.997704 12.0 69.033997 68.0 71.013397 762.0 72.992599 768.0 73.028999 219.0 75.008202 24.0 83.013496 79.0 85.029198 731.0 87.008499 56.0 89.024101 13.0 95.013702 162.0 96.992996 38.0 99.008698 153.0 101.024399 185.0 103.040001 33.0 111.008598 27.0 113.024399 999.0 115.003601 144.0 129.019302 328.0 131.034897 524.0 131.259796 10.0 157.014099 226.0 175.024704 958.0 277.055786 12.0 295.066589 19.0 355.088593 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323261 PEPMASS=637.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 296.2873 Da; putative annotation: N/A; putative formula: C23H36O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323261 SCANS=1722 59.012798 505.0 59.540798 62.0 64.0849 64.0 67.128098 60.0 70.459 74.0 71.012703 503.0 72.646202 63.0 73.028397 118.0 85.028397 103.0 87.007698 413.0 89.0233 408.0 96.703796 62.0 101.023399 599.0 103.570198 64.0 113.023598 217.0 119.034103 187.0 143.034103 98.0 161.0448 184.0 191.070602 113.0 219.801498 191.0 240.949799 66.0 269.24881 999.0 270.252289 168.0 315.2323 74.0 323.098511 548.0 452.97821 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323262 PEPMASS=379.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole (delta mass: 247.0847 Da; putative annotation: N/A; putative formula: C13H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323262 SCANS=1723 79.957497 40.0 80.0877 34.0 91.909798 82.0 93.034698 39.0 93.388702 33.0 104.050499 229.0 104.926903 30.0 117.958603 31.0 118.966202 96.0 124.744598 31.0 131.037796 636.0 132.045593 999.0 148.039902 49.0 186.490402 35.0 233.231506 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323263 PEPMASS=481.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU044951 Gibberellic acid|(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323263 SCANS=1724 67.0625 17.0 67.139702 15.0 71.049797 47.0 83.050003 48.0 108.635696 16.0 111.302002 16.0 112.985703 18.0 113.859596 15.0 116.346497 14.0 143.086395 198.0 165.967194 16.0 214.633698 15.0 221.133301 74.0 227.106796 17.0 239.144104 284.0 253.122604 77.0 257.155212 34.0 260.950195 15.0 283.133606 59.0 290.446594 15.0 292.399597 20.0 301.144592 42.0 345.134003 999.0 367.117493 17.0 413.121613 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323264 PEPMASS=499.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octylparaben (delta mass: 250.1568 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_499:scan:8156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323264 SCANS=1725 50.799198 12.0 50.863201 12.0 51.216301 14.0 54.216499 14.0 60.684101 16.0 62.971199 15.0 71.949097 15.0 73.851799 15.0 75.647598 19.0 91.909897 36.0 92.026901 24.0 93.034401 175.0 95.013702 50.0 108.021896 32.0 117.485802 15.0 127.018799 17.0 136.007004 11.0 136.016602 301.0 136.026398 32.0 137.024399 268.0 158.342499 16.0 246.891907 18.0 249.122406 15.0 249.130005 16.0 249.149597 999.0 252.549805 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323265 PEPMASS=653.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.3715 Da; putative annotation: N/A; putative formula: C23H50N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323265 SCANS=1726 53.133801 93.0 56.349499 86.0 59.012402 655.0 61.0928 92.0 63.752201 108.0 68.370399 94.0 71.012497 626.0 89.023003 999.0 89.888802 108.0 91.628403 92.0 95.505898 96.0 97.063904 143.0 97.410599 110.0 101.023003 346.0 101.491402 123.0 113.0233 281.0 119.0336 314.0 125.095901 809.0 152.994095 161.0 161.044296 201.0 179.054993 263.0 187.097 982.0 202.705399 113.0 255.231705 134.0 336.677185 119.0 511.002899 122.0 520.311584 111.0 559.602417 135.0 638.646484 139.0 644.901184 120.0 653.393127 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323266 PEPMASS=368.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 193.0734 Da; putative annotation: N/A; putative formula: C10H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323266 SCANS=1727 51.789398 61.0 53.860901 60.0 57.033199 67.0 59.012402 158.0 71.012398 196.0 72.991699 85.0 77.391899 77.0 84.1548 95.0 85.028 827.0 95.012398 167.0 111.732002 73.0 113.023102 999.0 145.145004 83.0 148.075699 564.0 192.065903 290.0 218.033707 77.0 231.655594 73.0 270.445404 97.0 343.706299 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323267 PEPMASS=1167.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306693 Kaempferol-3-O-glucoside-3''-rhamnoside (delta mass: 574.215 Da; putative annotation: N/A; putative formula: C33H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323267 SCANS=1728 100.0392 11.0 112.983803 13.0 116.049301 11.0 125.0233 20.0 137.023804 13.0 142.065399 27.0 151.003098 18.0 161.023499 16.0 167.060501 27.0 169.075699 33.0 180.975601 13.0 185.107803 22.0 202.463501 11.0 213.053299 12.0 227.034302 54.0 228.041595 13.0 229.049896 42.0 229.097305 21.0 235.048492 21.0 255.029907 159.0 256.036804 30.0 257.045105 53.0 265.099609 12.0 284.032593 669.0 285.0401 987.0 286.043488 109.0 317.130615 33.0 331.145203 13.0 361.119385 21.0 363.095703 26.0 393.144714 70.0 573.204712 75.0 574.216675 19.0 593.151428 999.0 594.154297 272.0 660.645874 14.0 871.229492 13.0 914.88678 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323268 PEPMASS=955.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-3_Neg_high:scan:7289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323268 SCANS=1729 152.992905 25.0 152.993896 35.0 152.994904 28.0 178.286102 24.0 178.287399 37.0 178.288696 36.0 222.998901 33.0 223.000595 33.0 241.004196 26.0 241.006195 64.0 241.008194 106.0 241.010193 129.0 241.012299 94.0 241.014297 52.0 283.255096 36.0 283.25769 85.0 283.260193 138.0 283.262787 161.0 283.265411 114.0 283.267914 61.0 290.083313 25.0 290.085999 32.0 290.088593 24.0 305.2388 55.0 305.241699 126.0 305.244507 204.0 305.247406 224.0 305.250305 153.0 305.253113 79.0 419.246094 36.0 419.250702 59.0 419.255402 68.0 419.26001 48.0 419.264587 26.0 581.292908 46.0 581.300415 76.0 581.307922 91.0 581.315491 65.0 581.322998 36.0 599.312988 24.0 599.320801 23.0 887.502075 39.0 887.516296 138.0 887.530396 429.0 887.544617 749.0 887.558777 999.0 887.572998 803.0 887.587219 475.0 887.601379 170.0 887.615601 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323269 PEPMASS=548.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.2877 Da; putative annotation: N/A; putative formula: C21H39NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F4:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323269 SCANS=1730 59.013199 968.0 61.209801 236.0 63.485699 203.0 71.013298 752.0 71.047997 275.0 74.513298 193.0 89.024002 999.0 101.024002 435.0 104.1978 225.0 113.024696 257.0 119.035202 570.0 119.992699 237.0 121.431602 233.0 132.358093 246.0 135.987595 245.0 158.900604 278.0 174.759399 253.0 253.254196 314.0 278.992889 245.0 324.291412 952.0 368.281403 602.0 501.742706 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323270 PEPMASS=516.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323270 SCANS=1731 99.060097 21.0 128.035095 42.0 143.042603 94.0 160.006393 31.0 177.032196 23.0 179.044693 21.0 197.058899 13.0 210.083893 45.0 254.077103 123.0 272.087799 152.0 288.066711 65.0 288.084991 30.0 306.077209 999.0 307.073212 17.0 307.089996 22.0 516.150879 70.0 516.171082 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323271 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 414.1157 Da; putative annotation: N/A; putative formula: C31H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323271 SCANS=1732 93.034103 32.0 121.029198 23.0 123.008698 22.0 137.0242 416.0 138.030197 39.0 151.040894 11.0 153.055206 134.0 166.997101 43.0 182.021393 266.0 183.032806 16.0 196.423294 10.0 197.0448 999.0 198.048004 28.0 281.067413 13.0 413.110809 157.0 431.120789 21.0 611.163513 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323272 PEPMASS=653.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 446.1211 Da; putative annotation: N/A; putative formula: C17H27N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323272 SCANS=1733 109.028198 61.0 133.028397 41.0 134.036194 19.0 135.0439 130.0 137.023193 27.0 139.038605 10.0 161.0233 78.0 175.039307 26.0 178.026093 17.0 179.033905 154.0 193.049896 44.0 207.065506 999.0 208.068695 29.0 293.081909 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323273 PEPMASS=509.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 167.9992 Da; putative annotation: N/A; putative formula: C6H4N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:13779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323273 SCANS=1734 50.857101 13.0 59.012501 34.0 59.6478 16.0 71.012604 55.0 89.023102 202.0 92.218399 80.0 101.023201 101.0 104.953003 18.0 113.0233 65.0 119.033897 147.0 119.887199 17.0 131.033707 31.0 138.999893 401.0 139.268005 18.0 143.033493 59.0 161.044006 76.0 179.054504 318.0 257.701508 19.0 341.105591 999.0 363.087402 313.0 366.929199 21.0 463.1008 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323274 PEPMASS=403.846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067753 2,4,5-Trichlorophenol (delta mass: 208.9282 Da; putative annotation: N/A; putative formula: C5H-1N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323274 SCANS=1735 51.082298 20.0 51.871799 19.0 62.2286 24.0 65.519699 23.0 69.796501 29.0 72.735497 25.0 77.837303 22.0 79.552101 27.0 80.817497 21.0 86.563103 24.0 93.219704 23.0 98.942902 22.0 110.189499 22.0 122.964203 40.0 123.967598 30.0 132.961304 23.0 144.895096 26.0 158.940796 999.0 159.944199 841.0 183.578003 24.0 189.156906 20.0 194.917496 450.0 195.920807 324.0 208.711395 23.0 211.798004 22.0 239.421295 22.0 267.920807 38.0 297.019989 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323275 PEPMASS=210.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 18.011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:3717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323275 SCANS=1736 80.964897 20.0 87.924896 15.0 120.939598 18.0 121.029503 14.0 123.946503 14.0 125.942299 21.0 136.053101 27.0 151.027603 60.0 162.032196 20.0 164.035599 23.0 166.051102 999.0 192.030502 333.0 210.041107 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323276 PEPMASS=559.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 390.1521 Da; putative annotation: N/A; putative formula: C14H28N6OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323276 SCANS=1737 59.012501 142.0 69.072502 75.0 71.012497 127.0 72.991699 10.0 73.028 12.0 85.028198 32.0 89.023102 29.0 93.033096 12.0 95.012802 12.0 95.049103 23.0 96.780197 23.0 101.023102 54.0 105.033096 21.0 108.020203 38.0 109.028 14.0 109.064201 22.0 113.022903 22.0 119.033501 22.0 121.027901 26.0 121.064499 25.0 122.035896 176.0 123.043701 517.0 125.0224 11.0 133.064499 15.0 137.022797 18.0 149.023407 18.0 150.030701 60.0 151.038696 999.0 151.074203 51.0 161.044495 22.0 165.054993 17.0 169.087296 13.0 209.044693 20.0 239.055206 20.0 313.129395 89.0 345.118103 18.0 357.118408 51.0 375.130096 21.0 377.144714 111.0 389.144897 127.0 407.155487 85.0 511.179199 14.0 523.17981 13.0 529.19342 12.0 541.187195 26.0 559.188477 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323277 PEPMASS=867.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoiberin CollisionEnergy:102040 (delta mass: 445.0146 Da; putative annotation: N/A; putative formula: C17H11N5O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323277 SCANS=1738 61.901699 20.0 66.083603 20.0 74.989601 66.0 79.956001 38.0 84.079102 20.0 89.546402 21.0 95.950699 194.0 96.958702 337.0 108.3237 23.0 126.410797 23.0 153.519897 24.0 165.908401 25.0 193.565399 25.0 195.747299 23.0 195.973999 34.0 198.281006 22.0 266.171112 25.0 269.324493 26.0 340.322693 22.0 358.027405 64.0 407.00119 30.0 422.025787 999.0 495.8909 31.0 867.044128 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323278 PEPMASS=451.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323278 SCANS=1739 108.021896 30.0 109.029503 25.0 121.029602 33.0 151.003601 28.0 152.005798 10.0 152.011597 148.0 153.019302 128.0 163.039993 14.0 165.019608 19.0 173.491806 11.0 173.506897 11.0 241.072205 22.0 242.058594 54.0 242.074203 14.0 242.989197 11.0 243.065796 17.0 243.078003 15.0 283.082611 20.0 297.062103 12.0 315.072296 999.0 337.054199 63.0 383.059692 588.0 405.041901 104.0 405.119507 185.0 451.047791 247.0 451.144714 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323279 PEPMASS=542.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 220.0587 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323279 SCANS=1740 78.959702 72.0 96.970299 41.0 158.923203 16.0 192.991806 13.0 210.999496 25.0 274.959991 18.0 322.044586 999.0 329.04541 18.0 330.047394 16.0 498.114594 43.0 498.1297 14.0 542.058899 118.0 542.102417 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323280 PEPMASS=383.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323280 SCANS=1741 97.029503 20.0 108.021797 72.0 109.029503 56.0 112.985703 17.0 141.019394 61.0 152.011505 238.0 153.019394 134.0 165.019394 12.0 202.078796 76.0 202.095901 17.0 202.100494 11.0 315.072205 999.0 315.09079 13.0 337.054199 52.0 383.059601 360.0 383.207703 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323281 PEPMASS=639.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.3538 Da; putative annotation: N/A; putative formula: C33H48O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323281 SCANS=1742 59.012299 562.0 71.012299 613.0 85.028297 176.0 89.022903 999.0 101.023102 445.0 113.023102 165.0 119.033699 416.0 121.028397 182.0 171.045395 135.0 171.101807 443.0 173.0811 180.0 179.055298 363.0 194.000504 137.0 201.113205 233.0 313.239105 153.0 446.848114 165.0 607.289917 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323282 PEPMASS=614.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 272.2351 Da; putative annotation: N/A; putative formula: C16H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323282 SCANS=1743 57.032902 17.0 58.028099 20.0 59.012402 41.0 84.0439 406.0 100.039001 78.0 239.237793 119.0 268.266602 16.0 294.279785 134.0 300.289886 36.0 310.274994 177.0 324.28949 13.0 342.3013 999.0 356.317688 34.0 568.531982 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323283 PEPMASS=443.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(2-Hydroxy-3-methylbutanoyl)leucine (delta mass: 213.1366 Da; putative annotation: N-(2-Hydroxy-3-methylbutanoyl)leucine; putative formula: C11H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323283 SCANS=1744 71.048698 49.0 114.091003 11.0 117.054398 71.0 130.086105 110.0 186.1492 74.0 194.118103 13.0 212.128906 15.0 230.139603 999.0 343.224701 13.0 443.277008 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323284 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 164.0681 Da; putative annotation: Dulcitol; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323284 SCANS=1745 55.018101 36.0 57.033901 95.0 58.005299 14.0 59.013199 144.0 67.018204 44.0 68.997398 15.0 69.034103 78.0 71.013298 879.0 72.992599 837.0 73.028999 242.0 73.285896 10.0 75.008202 24.0 75.353104 12.0 83.013496 94.0 84.0214 13.0 85.029099 768.0 87.008301 76.0 89.024101 12.0 95.013702 168.0 99.008598 122.0 101.0243 204.0 103.039902 44.0 111.008499 22.0 113.024399 999.0 115.003601 110.0 129.019394 300.0 131.034897 549.0 157.014099 215.0 175.024597 764.0 183.011993 83.0 268.185699 13.0 339.092896 200.0 339.198914 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323285 PEPMASS=605.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 264.2459 Da; putative annotation: (Z)-6-Octadecenoic acid; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:4268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323285 SCANS=1746 53.160999 14.0 59.012402 299.0 63.568501 15.0 71.012299 286.0 79.851997 16.0 83.012398 37.0 83.964302 16.0 85.027901 34.0 87.007301 101.0 89.023003 538.0 95.012497 28.0 96.684898 19.0 101.023003 275.0 112.9842 97.0 113.023201 171.0 119.033798 198.0 128.973495 23.0 129.974503 30.0 131.033401 31.0 131.118393 18.0 143.033707 88.0 161.044495 67.0 170.555695 17.0 179.055298 191.0 213.165802 22.0 248.960403 35.0 281.248291 999.0 295.263885 82.0 323.097992 74.0 323.259705 28.0 324.892609 24.0 341.109009 250.0 373.528992 22.0 510.533813 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323286 PEPMASS=515.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.0176 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323286 SCANS=1747 51.234501 15.0 53.5616 15.0 55.017899 28.0 57.033699 48.0 58.0051 19.0 59.012798 999.0 71.012802 640.0 72.991997 21.0 73.028702 57.0 75.007896 28.0 83.013 56.0 85.028603 68.0 87.007698 58.0 89.023399 698.0 93.033699 66.0 95.013199 20.0 96.959099 25.0 99.007797 160.0 101.023499 278.0 111.008102 34.0 111.044502 31.0 112.987 365.0 113.023499 236.0 115.002899 43.0 118.6166 16.0 119.034302 320.0 124.987297 25.0 129.018707 51.0 131.034103 46.0 139.199402 17.0 142.997803 249.0 143.034103 88.0 145.013504 44.0 149.045105 23.0 161.044601 85.0 173.009003 53.0 173.044907 117.0 175.024399 16.0 179.055695 372.0 184.721298 15.0 211.391006 16.0 216.135696 31.0 216.1436 48.0 216.403198 16.0 297.98111 15.0 303.477814 20.0 341.109192 386.0 424.313293 16.0 444.018707 16.0 481.361115 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323287 PEPMASS=239.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323287 SCANS=1748 59.0126 58.0 59.013 98.0 59.013401 120.0 59.013802 86.0 59.014301 46.0 71.012001 71.0 71.012604 176.0 71.013199 293.0 71.013702 360.0 71.014297 264.0 71.0149 144.0 73.029404 42.0 79.9561 64.0 79.956802 103.0 79.957497 115.0 79.958199 78.0 85.029404 47.0 89.022797 53.0 89.023598 100.0 89.024399 146.0 89.0252 133.0 89.026001 81.0 92.9254 49.0 92.926201 151.0 92.927101 272.0 92.927902 377.0 92.928802 318.0 92.929604 190.0 92.930496 70.0 101.022202 66.0 101.023201 133.0 101.024101 202.0 101.025101 194.0 101.026001 120.0 101.027 52.0 124.004898 115.0 124.006203 196.0 124.007599 252.0 124.008904 193.0 124.010201 111.0 163.059692 44.0 163.061707 52.0 181.064606 120.0 181.067001 386.0 181.069305 709.0 181.071594 999.0 181.073898 861.0 181.076202 522.0 181.078506 209.0 181.080795 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323288 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 144.1152 Da; putative annotation: N/A; putative formula: C8H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323288 SCANS=1749 57.034199 83.0 59.013302 113.0 59.0135 95.0 71.013 162.0 71.013199 296.0 71.013496 418.0 71.013802 362.0 71.014099 216.0 72.992401 97.0 72.992699 155.0 72.992996 169.0 72.993301 114.0 75.008003 94.0 75.008301 158.0 75.008598 197.0 75.008904 147.0 75.009201 82.0 85.028603 223.0 85.028999 442.0 85.029297 672.0 85.029701 655.0 85.030098 414.0 85.030502 188.0 87.008499 112.0 87.008904 134.0 87.0093 96.0 95.0131 103.0 95.013496 169.0 95.014 197.0 95.014397 140.0 99.008301 145.0 99.008698 204.0 99.009201 175.0 99.009697 106.0 113.022499 104.0 113.023102 333.0 113.023697 654.0 113.0242 987.0 113.024803 947.0 113.025398 598.0 113.025902 272.0 143.104904 81.0 143.105698 279.0 143.106506 603.0 143.1073 953.0 143.108093 999.0 143.108902 661.0 143.109695 331.0 143.110504 92.0 175.024994 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323289 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 74.001 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_7_Col_FR_0h_5ul_ddms2:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323289 SCANS=1750 52.067902 64.0 57.252499 62.0 58.348 90.0 58.503201 75.0 59.012901 999.0 61.306499 62.0 61.987499 97.0 66.602402 74.0 69.957397 62.0 71.013 470.0 72.992104 383.0 80.487 69.0 81.207901 83.0 81.418701 67.0 85.028603 69.0 87.007797 178.0 88.107697 64.0 89.023598 272.0 94.1007 72.0 95.0131 89.0 97.086197 73.0 101.023598 179.0 113.023697 139.0 122.034698 80.0 131.835999 73.0 179.055801 73.0 208.261795 82.0 209.687897 89.0 219.645706 107.0 219.841202 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323290 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323290 SCANS=1751 59.012699 77.0 71.012703 94.0 73.028503 10.0 80.964104 80.0 85.028297 20.0 89.0233 206.0 101.0233 43.0 113.023201 19.0 119.0336 14.0 124.039101 26.0 131.033905 29.0 142.049393 15.0 149.044601 42.0 151.060104 999.0 151.089905 16.0 152.0634 35.0 158.026794 15.0 168.028702 19.0 239.999405 11.0 283.102509 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323291 PEPMASS=337.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 164.0477 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323291 SCANS=1752 57.033298 12.0 67.887901 32.0 72.9916 18.0 85.028198 218.0 102.947601 30.0 111.0075 999.0 129.018204 92.0 146.9375 157.0 147.028793 19.0 154.997498 229.0 163.039597 29.0 173.008301 907.0 190.927704 141.0 191.020096 13.0 191.055801 54.0 337.057312 33.0 337.097107 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323292 PEPMASS=1261.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100996 Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|Quer-3-(Rha-Glu)-7-Rha|Quercetin-3-neohesperidoside-7-rhamnoside|Quercetin-3-O-alpha-L-rhamnopyranosyl(1- (delta mass: 506.1535 Da; putative annotation: N/A; putative formula: C21H14N16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3236:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323292 SCANS=1753 127.042099 13.0 151.003494 22.0 165.774704 15.0 178.736801 19.0 193.061096 16.0 227.092194 28.0 233.043396 17.0 270.328705 13.0 271.026398 83.0 295.032501 14.0 297.067291 12.0 299.020813 773.0 300.028809 270.0 301.035492 152.0 301.780212 13.0 302.040802 30.0 302.582794 11.0 337.144897 11.0 343.049103 20.0 356.371887 11.0 359.578491 18.0 417.634399 12.0 431.107513 14.0 446.0849 381.0 447.084686 74.0 448.100494 11.0 499.149902 14.0 505.162506 46.0 599.68573 11.0 609.14447 268.0 610.149109 34.0 755.205505 999.0 756.200378 204.0 758.208191 15.0 760.210815 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323293 PEPMASS=483.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of thymidine CollisionEnergy:102040 (delta mass: 242.0904 Da; putative annotation: N/A; putative formula: C10H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:F_4H_Campy_60stepped_1E5_Top5:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323293 SCANS=1754 55.144299 12.0 56.2285 10.0 56.228699 13.0 56.228901 10.0 56.784199 11.0 56.784401 14.0 56.784599 13.0 57.278198 13.0 57.2784 11.0 58.783199 13.0 58.783401 14.0 58.7836 11.0 60.400101 12.0 114.611397 12.0 114.612 15.0 114.612602 13.0 125.034401 15.0 125.035004 25.0 125.035698 29.0 125.036301 26.0 125.037003 16.0 151.049103 16.0 151.050003 30.0 151.050903 62.0 151.051804 58.0 151.052704 28.0 151.053497 13.0 151.514099 15.0 151.514999 18.0 151.5159 16.0 151.5168 11.0 225.890106 17.0 225.891693 21.0 225.893295 19.0 225.894897 13.0 241.073807 18.0 241.075607 31.0 241.077393 102.0 241.079193 343.0 241.080902 669.0 241.082703 999.0 241.084503 936.0 241.086304 586.0 241.087997 262.0 241.089798 66.0 241.091599 19.0 309.047302 14.0 309.049805 18.0 309.052399 17.0 309.054993 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323294 PEPMASS=529.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 356.1103 Da; putative annotation: N/A; putative formula: C16H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC4:scan:5576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323294 SCANS=1755 72.991501 21.0 85.027802 171.0 101.022903 13.0 111.007202 999.0 129.017807 78.0 154.997299 187.0 173.007904 306.0 193.049805 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323295 PEPMASS=339.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 79.9948 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323295 SCANS=1756 78.959099 318.0 96.969704 999.0 138.9814 68.0 143.035004 17.0 150.980896 73.0 158.925903 184.0 162.981293 13.0 168.990295 46.0 176.936401 145.0 180.992294 15.0 204.994095 18.0 223.003296 53.0 241.013702 261.0 320.981201 17.0 338.991211 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323296 PEPMASS=339.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 80.0529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323296 SCANS=1757 78.959099 318.0 96.9701 999.0 134.988403 10.0 138.980698 78.0 150.985107 77.0 158.927094 201.0 168.997696 58.0 176.936493 112.0 180.995605 18.0 194.947693 12.0 204.991394 19.0 230.950195 20.0 241.013702 329.0 259.029297 78.0 320.977295 16.0 320.990295 61.0 338.971313 32.0 338.995605 323.0 339.077698 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323297 PEPMASS=931.561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 36:1 (delta mass: 67.9954 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_69.11:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323297 SCANS=1758 241.013 26.0 281.248688 43.0 283.264587 43.0 419.257812 33.0 581.310486 34.0 863.560974 999.0 931.546875 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323298 PEPMASS=951.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hispidulin 7-glucuronide (delta mass: 476.0948 Da; putative annotation: N/A; putative formula: C20H16N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:3189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323298 SCANS=1759 71.013397 17.0 75.008202 12.0 85.029198 58.0 95.013802 24.0 99.008797 23.0 103.003799 13.0 113.024399 148.0 175.024796 70.0 284.032715 117.0 299.056 563.0 475.088196 999.0 951.177429 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323299 PEPMASS=347.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 168.0178 Da; putative annotation: N/A; putative formula: C7H8N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:4326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323299 SCANS=1760 59.012402 765.0 71.012199 910.0 85.028297 151.0 85.755798 126.0 87.007401 575.0 89.023003 999.0 101.022797 448.0 113.023102 292.0 125.023102 168.0 129.018402 170.0 143.0336 563.0 147.028702 202.0 149.044006 197.0 161.044495 289.0 167.503098 138.0 186.123993 164.0 198.630905 503.0 233.067505 137.0 311.098206 226.0 347.162689 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323300 PEPMASS=332.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 153.0432 Da; putative annotation: N/A; putative formula: C7H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323300 SCANS=1761 59.013 562.0 71.012802 366.0 87.007797 121.0 89.023499 999.0 101.0233 270.0 110.719398 124.0 113.023003 147.0 113.362701 113.0 119.033798 382.0 128.0345 285.0 140.0345 259.0 149.0439 181.0 150.399704 116.0 155.281998 124.0 170.081207 146.0 179.055298 388.0 226.120193 201.0 261.652191 118.0 317.7323 122.0 332.137512 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323301 PEPMASS=595.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 420.1209 Da; putative annotation: N/A; putative formula: C24H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323301 SCANS=1762 56.4035 15.0 57.033699 101.0 58.083801 14.0 59.013 123.0 68.079903 14.0 70.638199 15.0 71.013199 76.0 74.024101 121.0 75.008102 83.0 76.425598 16.0 85.028999 907.0 86.032402 23.0 87.008202 15.0 95.013496 114.0 96.959801 18.0 99.008499 92.0 103.003403 86.0 111.008698 74.0 113.0243 999.0 114.027901 21.0 127.076302 18.0 129.019394 277.0 134.714401 16.0 147.030106 75.0 164.047897 19.0 173.009293 36.0 175.024506 240.0 191.019897 39.0 197.044907 28.0 212.002808 32.0 223.060699 124.0 231.077499 130.0 236.096802 28.0 253.050598 921.0 254.054199 19.0 283.061188 85.0 292.121613 29.0 293.106293 30.0 380.173187 20.0 429.082886 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323302 PEPMASS=1184.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spirodionic acid (delta mass: 921.0005 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323302 SCANS=1763 149.097397 15.0 163.111694 50.0 189.092606 22.0 190.099197 171.0 191.105392 18.0 191.145706 55.0 201.128601 23.0 204.116302 11.0 219.140594 262.0 220.138306 13.0 245.119095 15.0 263.129089 999.0 264.136597 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323303 PEPMASS=255.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 59.9557 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323303 SCANS=1764 52.9422 10.0 69.197098 12.0 75.008499 52.0 75.181099 11.0 77.179001 12.0 80.916801 25.0 87.0084 16.0 99.008499 25.0 99.412697 13.0 119.707397 13.0 124.007103 22.0 126.003304 54.0 129.019501 99.0 135.029694 120.0 155.671295 15.0 158.965103 14.0 177.040604 21.0 193.044601 15.0 195.050903 999.0 197.055695 45.0 208.849701 34.0 254.856506 39.0 255.007507 43.0 255.044601 21.0 255.068604 27.0 255.233093 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323304 PEPMASS=400.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 221.8679 Da; putative annotation: N/A; putative formula: H-1O8PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323304 SCANS=1765 58.005901 47.0 59.013901 949.0 61.1628 24.0 71.013901 528.0 72.993202 62.0 75.9944 25.0 78.919502 24.0 85.029602 83.0 86.645897 26.0 87.008904 37.0 87.9104 28.0 89.024597 481.0 95.014099 29.0 101.024597 177.0 113.024399 138.0 119.035004 237.0 131.034698 45.0 143.035004 104.0 149.045197 34.0 161.045593 146.0 179.050705 434.0 227.694107 25.0 341.062408 999.0 354.928314 26.0 390.056305 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323305 PEPMASS=401.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 222.1666 Da; putative annotation: N/A; putative formula: C13H23N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323305 SCANS=1766 56.368401 25.0 58.005798 40.0 58.351601 23.0 59.013901 999.0 71.013901 636.0 72.993103 59.0 85.029602 86.0 89.024597 509.0 95.014099 42.0 100.976601 28.0 101.024597 193.0 113.024399 144.0 119.035103 221.0 130.153702 26.0 131.035294 34.0 143.034698 88.0 149.046906 27.0 161.046097 122.0 179.050705 430.0 223.266403 24.0 231.735504 26.0 304.818207 197.0 332.346497 26.0 341.015411 41.0 341.062592 803.0 390.686493 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323306 PEPMASS=293.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-3-E250_IR002__278:scan:5343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323306 SCANS=1767 70.028198 25.0 73.027702 19.0 95.023499 67.0 98.023102 21.0 101.022903 100.0 111.018402 18.0 113.034103 367.0 114.018204 155.0 131.0448 999.0 173.055603 33.0 185.056 10.0 203.066498 90.0 221.154602 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323307 PEPMASS=299.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 60.01 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323307 SCANS=1768 58.002102 84.0 59.011501 335.0 61.986801 84.0 71.012604 167.0 74.986801 84.0 85.022102 84.0 89.023102 251.0 91.019302 84.0 95.0149 84.0 97.026901 84.0 100.9842 84.0 109.0215 167.0 111.078201 84.0 112.029701 84.0 120.055496 251.0 121.063103 84.0 139.072906 84.0 146.037796 167.0 149.052505 84.0 150.035599 84.0 155.030899 84.0 157.072693 84.0 167.094894 84.0 169.079102 167.0 171.1008 84.0 180.061295 84.0 181.005493 84.0 183.100906 84.0 191.052795 84.0 194.987106 84.0 196.052307 251.0 197.057098 84.0 203.030197 84.0 211.045898 167.0 212.043396 84.0 213.020706 84.0 215.0336 84.0 223.137802 84.0 227.104202 167.0 239.071701 419.0 253.085205 335.0 253.237305 84.0 254.307404 84.0 255.094696 999.0 263.166595 84.0 269.0401 84.0 281.085297 251.0 283.001801 84.0 287.187805 84.0 299.088409 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323308 PEPMASS=837.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucralose (delta mass: 442.0199 Da; putative annotation: N/A; putative formula: C10H21O13P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:4168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323308 SCANS=1769 60.7356 15.0 61.357101 15.0 66.1455 15.0 72.444298 15.0 77.626701 18.0 78.466103 13.0 80.170601 17.0 83.9496 16.0 83.984802 18.0 87.008499 54.0 87.503998 16.0 87.721298 15.0 91.2854 15.0 91.889397 16.0 92.285004 20.0 101.0242 69.0 104.7015 16.0 117.1203 17.0 125.637001 13.0 143.034897 123.0 151.272797 15.0 161.044998 38.0 179.863907 14.0 183.498505 15.0 184.229004 15.0 192.653397 19.0 193.963104 16.0 197.021805 37.0 245.792007 17.0 263.531891 15.0 301.53891 98.0 324.925293 15.0 359.010498 13.0 359.030487 543.0 395.007111 999.0 395.168091 17.0 407.539398 16.0 439.159393 23.0 451.567596 15.0 495.442108 15.0 716.166992 18.0 729.161377 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323309 PEPMASS=263.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 84.0143 Da; putative annotation: N/A; putative formula: C3H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323309 SCANS=1770 51.883999 60.0 57.492199 71.0 59.012501 999.0 64.9021 72.0 67.794098 82.0 68.270203 68.0 71.012398 619.0 85.027496 87.0 89.023003 907.0 101.022697 351.0 102.242798 80.0 110.0233 178.0 112.655403 74.0 113.023102 174.0 113.034203 197.0 121.660202 83.0 148.042496 869.0 153.296402 78.0 159.058594 423.0 173.073807 95.0 201.069504 93.0 228.033401 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323310 PEPMASS=606.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2`-Deoxyinosine (delta mass: 355.1875 Da; putative annotation: N/A; putative formula: C13H30N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_12:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323310 SCANS=1771 112.984596 18.0 135.030106 233.0 161.0457 16.0 251.077896 999.0 252.080902 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323311 PEPMASS=435.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 129.0574 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_37_Col_FR_3h_5ul_ddms2:scan:3635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323311 SCANS=1772 52.656799 31.0 54.769901 32.0 55.837799 34.0 58.028702 110.0 59.012798 77.0 62.922298 31.0 63.2122 33.0 71.149803 38.0 74.023598 295.0 86.023697 104.0 87.055199 34.0 90.000603 45.0 99.055099 170.0 101.662201 34.0 109.039497 56.0 113.204002 34.0 126.8843 33.0 127.050201 48.0 128.034195 709.0 135.055298 42.0 137.070694 40.0 141.066101 81.0 143.045197 999.0 145.060806 51.0 146.044907 91.0 146.960205 40.0 153.065796 52.0 156.438095 32.0 158.524002 32.0 159.280899 33.0 160.006302 285.0 166.097397 44.0 167.045395 82.0 174.955002 36.0 177.032898 103.0 179.045197 172.0 182.300797 35.0 193.406403 34.0 201.123199 31.0 210.087601 199.0 211.925095 33.0 254.077393 414.0 256.227905 38.0 272.088501 380.0 288.065613 79.0 306.075806 376.0 313.596313 36.0 328.585907 54.0 362.759308 35.0 401.714996 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323312 PEPMASS=504.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 325.1091 Da; putative annotation: N/A; putative formula: C16H16N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323312 SCANS=1773 50.805801 79.0 51.8265 86.0 52.796398 78.0 59.013699 802.0 71.014 503.0 71.281502 90.0 77.0364 79.0 79.576401 84.0 83.0112 78.0 86.173698 75.0 87.008904 222.0 89.024597 999.0 90.027901 175.0 101.024597 420.0 110.089401 85.0 113.024803 143.0 114.028 107.0 119.034798 220.0 125.689102 74.0 139.395493 78.0 168.048706 84.0 179.056305 410.0 180.060303 176.0 189.960495 81.0 194.658905 90.0 214.887802 88.0 221.066895 174.0 221.2052 121.0 222.070297 207.0 248.633499 90.0 287.267487 92.0 304.127411 107.0 324.361298 82.0 360.570709 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323313 PEPMASS=368.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 193.9931 Da; putative annotation: N/A; putative formula: C3H6N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323313 SCANS=1774 58.030102 22.0 59.0163 22.0 78.959396 38.0 88.040703 77.0 112.042801 15.0 114.019897 102.0 115.006203 46.0 130.054596 93.0 140.015396 59.0 156.029999 102.0 171.007401 37.0 174.043106 999.0 196.031998 50.0 368.024811 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323314 PEPMASS=434.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 175.0445 Da; putative annotation: N/A; putative formula: C4H10N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323314 SCANS=1775 78.961197 43.0 96.968803 310.0 114.019997 16.0 138.979401 53.0 168.991196 75.0 174.041199 182.0 198.994797 25.0 199.004807 35.0 222.996002 19.0 241.007797 17.0 259.023102 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323315 PEPMASS=547.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 200.009 Da; putative annotation: N/A; putative formula: C4H9O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:3629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323315 SCANS=1776 78.959297 18.0 96.969398 31.0 211.001297 19.0 347.041199 999.0 547.22583 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323316 PEPMASS=429.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 170.0238 Da; putative annotation: N/A; putative formula: H8N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323316 SCANS=1777 78.958603 24.0 96.9701 392.0 138.982605 21.0 168.994904 131.0 199.003906 25.0 259.0271 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323317 PEPMASS=471.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 226.0873 Da; putative annotation: N/A; putative formula: C10H15N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323317 SCANS=1778 58.028301 43.0 70.028297 104.0 72.043999 23.0 74.0233 374.0 98.023399 58.0 116.033997 278.0 116.048897 66.0 117.037804 19.0 119.015602 26.0 201.102798 68.0 202.106201 25.0 203.082001 665.0 204.085495 127.0 245.093201 999.0 246.096497 295.0 455.282288 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323318 PEPMASS=484.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 239.0828 Da; putative annotation: N/A; putative formula: C8H17NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323318 SCANS=1779 58.028301 15.0 59.012299 25.0 70.028297 57.0 71.043999 19.0 72.0439 14.0 74.0233 205.0 96.731796 16.0 98.0233 32.0 116.033997 161.0 116.049004 33.0 119.015404 25.0 201.102707 51.0 203.082001 439.0 204.085297 19.0 245.093094 999.0 246.096497 64.0 389.270813 22.0 407.279297 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323319 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_B:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323319 SCANS=1780 59.012402 549.0 71.012299 481.0 73.027901 58.0 83.012398 11.0 85.028 16.0 87.007301 235.0 89.023003 999.0 90.0261 10.0 95.012398 11.0 97.028297 15.0 101.023003 546.0 113.023102 335.0 115.038696 13.0 116.9272 228.0 119.015602 13.0 119.0336 267.0 125.023201 36.0 131.0336 90.0 141.017899 29.0 143.033798 158.0 149.044601 47.0 161.044601 224.0 179.055298 847.0 180.058899 31.0 194.905899 16.0 221.066299 683.0 222.069595 36.0 263.07901 12.0 281.087494 13.0 323.098114 35.0 341.109711 12.0 383.119904 13.0 503.162292 132.0 504.166809 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323320 PEPMASS=867.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of avicularin (delta mass: 434.0855 Da; putative annotation: N/A; putative formula: C23H19N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323320 SCANS=1781 151.003403 28.0 155.518005 10.0 158.309494 10.0 159.078094 11.0 172.494003 10.0 173.544601 205.0 178.998398 21.0 219.633896 15.0 255.029007 38.0 271.025787 34.0 284.032806 37.0 299.996185 10.0 300.027191 661.0 300.084503 17.0 301.002991 11.0 301.034698 701.0 302.039307 34.0 388.760986 15.0 433.007812 28.0 433.077087 999.0 434.082214 73.0 447.093597 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323321 PEPMASS=333.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 158.1312 Da; putative annotation: N/A; putative formula: C9H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323321 SCANS=1782 57.033901 116.0 57.034302 96.0 59.013302 100.0 71.012299 202.0 71.012901 358.0 71.013496 486.0 71.014 400.0 71.014603 235.0 72.991997 115.0 72.992599 176.0 72.993202 171.0 72.993797 108.0 75.007599 142.0 75.008202 223.0 75.008797 225.0 75.009399 145.0 85.027702 241.0 85.028397 461.0 85.029198 675.0 85.0299 613.0 85.030701 378.0 85.031403 161.0 87.008301 123.0 87.009003 127.0 95.013 156.0 95.013802 207.0 95.014702 165.0 95.015602 95.0 99.007202 131.0 99.008102 218.0 99.009003 251.0 99.010002 174.0 113.020599 94.0 113.021698 328.0 113.022797 657.0 113.024002 995.0 113.025101 951.0 113.026299 598.0 113.027397 269.0 157.118301 242.0 157.120193 566.0 157.121994 916.0 157.123901 999.0 157.125793 677.0 157.127594 349.0 157.129501 102.0 253.045502 139.0 253.049301 197.0 253.053101 167.0 253.057007 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323322 PEPMASS=359.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 184.1152 Da; putative annotation: N/A; putative formula: C8H16N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323322 SCANS=1783 57.0336 120.0 57.034 152.0 57.034401 109.0 59.013401 99.0 71.012398 269.0 71.013 459.0 71.013603 588.0 71.014099 449.0 71.014702 259.0 72.992104 172.0 72.992699 238.0 72.993301 200.0 72.993896 117.0 75.007103 126.0 75.007698 240.0 75.0084 354.0 75.009003 325.0 75.009598 199.0 85.027802 297.0 85.028503 556.0 85.029198 789.0 85.029999 678.0 85.030701 407.0 85.031502 156.0 87.007599 104.0 87.0084 165.0 87.009201 166.0 87.009903 105.0 95.013 129.0 95.013901 157.0 95.014801 116.0 99.008102 146.0 99.009102 156.0 99.010002 102.0 113.020699 103.0 113.021797 348.0 113.023003 675.0 113.024101 999.0 113.025299 922.0 113.026398 571.0 113.027496 248.0 175.022095 100.0 175.024307 141.0 175.026505 123.0 183.097794 241.0 183.100098 439.0 183.102493 607.0 183.104797 508.0 183.107193 303.0 183.109497 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323323 PEPMASS=571.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of licochalcone B (delta mass: 286.079 Da; putative annotation: N/A; putative formula: C15H16N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3201:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323323 SCANS=1784 84.0 15.0 149.020004 13.0 150.031998 181.0 177.018707 11.0 191.031403 12.0 253.051193 18.0 270.054291 314.0 285.076508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323324 PEPMASS=923.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 612.2351 Da; putative annotation: N/A; putative formula: C28H40N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323324 SCANS=1785 83.050797 28.0 93.034103 11.0 121.028702 102.0 189.0914 96.0 205.087601 182.0 309.112915 36.0 311.129791 999.0 312.133087 94.0 461.181885 120.0 462.185394 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323325 PEPMASS=404.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 212.9942 Da; putative annotation: N/A; putative formula: C4H7NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_F:scan:125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323325 SCANS=1786 57.033798 15.0 78.958504 111.0 85.029099 76.0 87.0084 130.0 89.024101 17.0 92.927597 13.0 94.924896 15.0 96.9599 50.0 96.9692 36.0 111.008797 764.0 129.019302 44.0 130.998398 11.0 134.047302 21.0 146.983398 30.0 173.009094 51.0 191.019897 999.0 346.055603 104.0 347.057495 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323326 PEPMASS=204.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 73.9326 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_25RM_BESC-307-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run865:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323326 SCANS=1787 70.029701 35.0 71.025002 12.0 72.009003 16.0 95.025101 31.0 111.019997 10.0 113.035698 189.0 114.019699 157.0 131.046204 999.0 131.052307 25.0 131.055099 24.0 131.057907 10.0 145.061798 11.0 202.078796 42.0 202.095795 11.0 204.978806 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323327 PEPMASS=544.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 236.0644 Da; putative annotation: N/A; putative formula: C7H12N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323327 SCANS=1788 54.941101 11.0 57.564701 11.0 58.730598 13.0 58.794399 11.0 59.0135 26.0 72.992897 42.0 86.191902 14.0 87.008698 999.0 91.161499 12.0 92.061996 24.0 97.917503 15.0 98.060898 28.0 100.040001 18.0 101.024399 18.0 101.035599 41.0 103.003799 29.0 113.023903 22.0 113.035797 22.0 119.034798 87.0 130.051407 34.0 148.852097 14.0 170.045807 238.0 192.050995 18.0 220.082794 32.0 224.324799 14.0 235.0569 340.0 290.090607 19.0 308.099396 330.0 309.096985 13.0 399.370789 15.0 445.053497 15.0 484.665802 14.0 512.192688 16.0 518.160522 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323328 PEPMASS=441.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 232.0192 Da; putative annotation: N/A; putative formula: C4H4N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323328 SCANS=1789 57.033501 18.0 59.012798 17.0 85.028503 293.0 129.018402 24.0 133.013306 39.0 141.016006 77.0 147.0289 20.0 191.018997 310.0 194.990494 14.0 209.029602 999.0 213.0009 15.0 231.011597 214.0 387.004791 25.0 405.015686 21.0 423.034088 12.0 441.047791 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323329 PEPMASS=693.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 358.1295 Da; putative annotation: N/A; putative formula: C15H23N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323329 SCANS=1790 83.0121 32.0 140.033798 167.0 151.038803 15.0 154.064804 93.0 180.065506 116.0 335.140198 999.0 693.269775 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323330 PEPMASS=381.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 191.0581 Da; putative annotation: N/A; putative formula: C10H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS20:N239_5-Hydroxyindoleacetic_acid_neg:scan:12 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323330 SCANS=1791 144.045593 117.0 146.061096 232.0 190.033905 24.0 190.050903 999.0 381.108795 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323331 PEPMASS=272.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 82.0014 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:6262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323331 SCANS=1792 59.012402 14.0 74.023201 350.0 96.968002 15.0 128.048904 10.0 130.0858 41.0 143.117203 26.0 144.043701 158.0 146.059296 456.0 147.062607 12.0 172.038101 23.0 190.049103 999.0 191.052505 30.0 193.048798 17.0 212.031204 127.0 229.117706 65.0 246.060501 10.0 271.9888 19.0 272.038696 32.0 272.148712 215.0 272.228088 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323332 PEPMASS=391.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 198.0797 Da; putative annotation: N/A; putative formula: C5H10N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323332 SCANS=1793 99.666199 12.0 101.300598 16.0 112.133598 15.0 112.815002 14.0 113.024399 50.0 113.5672 13.0 118.127098 13.0 119.227997 12.0 120.153603 13.0 131.034805 48.0 131.162094 14.0 131.4496 36.0 131.4561 16.0 131.461807 23.0 131.465698 19.0 131.470596 38.0 131.476501 30.0 131.481903 54.0 131.488602 39.0 131.495407 33.0 131.507401 17.0 131.540207 20.0 131.636902 14.0 131.677795 15.0 133.417999 14.0 143.618698 14.0 165.665894 14.0 165.676697 12.0 170.879196 17.0 171.438293 12.0 172.142899 15.0 172.309906 13.0 175.024506 47.0 193.035004 999.0 194.037903 37.0 199.921204 14.0 202.426498 15.0 214.084595 15.0 214.107803 42.0 215.091797 43.0 246.991104 21.0 258.774994 15.0 261.726196 13.0 264.760803 12.0 278.844299 13.0 289.790985 16.0 333.597809 14.0 342.059814 13.0 373.106689 21.0 381.674988 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323333 PEPMASS=513.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 172.0381 Da; putative annotation: N/A; putative formula: C8H12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_2:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323333 SCANS=1794 52.567299 74.0 59.012901 999.0 71.0131 261.0 72.462997 68.0 73.028702 121.0 74.416801 68.0 79.957001 83.0 80.964104 91.0 83.0131 126.0 87.008003 284.0 89.023697 282.0 99.008202 89.0 100.039398 587.0 101.023697 516.0 101.0429 105.0 113.0233 237.0 116.928101 122.0 119.034302 485.0 120.037201 115.0 125.023804 81.0 137.060394 76.0 149.093002 86.0 150.404602 96.0 161.046204 76.0 200.128799 136.0 201.131393 157.0 220.340607 297.0 297.487213 83.0 323.100311 126.0 341.110504 242.0 383.118988 598.0 384.124207 99.0 447.722992 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323334 PEPMASS=367.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323334 SCANS=1795 91.865303 13.0 119.925903 10.0 123.044098 18.0 137.059494 14.0 196.087906 14.0 211.112106 55.0 227.107498 37.0 237.091995 68.0 239.071503 21.0 240.078995 160.0 243.066299 72.0 254.095398 10.0 255.1026 512.0 299.092407 999.0 321.073914 25.0 367.208588 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323335 PEPMASS=371.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 190.0123 Da; putative annotation: N/A; putative formula: C7H10O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323335 SCANS=1796 59.012402 99.0 61.987 34.0 71.012497 128.0 72.991798 23.0 73.028099 56.0 75.007401 43.0 78.957603 64.0 85.028099 25.0 89.023003 141.0 92.926498 11.0 96.9589 17.0 96.968498 11.0 101.023102 128.0 113.023201 30.0 119.034103 16.0 131.033707 13.0 135.028793 53.0 140.916901 11.0 163.060196 15.0 166.941299 14.0 178.960297 12.0 181.070999 999.0 182.074402 65.0 242.246201 11.0 273.867401 15.0 280.893188 13.0 292.871613 20.0 312.834808 10.0 314.868896 12.0 323.872192 19.0 352.876801 11.0 369.860809 17.0 370.854187 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323336 PEPMASS=778.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 574.1902 Da; putative annotation: N/A; putative formula: C24H34N10O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8218:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323336 SCANS=1797 83.017998 47.0 104.046402 24.0 108.021103 15.0 130.075104 20.0 145.026001 16.0 145.054001 121.0 146.034897 40.0 146.064606 18.0 147.040695 33.0 160.076294 999.0 161.009705 16.0 161.095306 31.0 165.069702 19.0 173.028 26.0 176.078003 21.0 178.086502 68.0 187.076202 20.0 189.059692 40.0 201.103302 25.0 204.065598 860.0 217.053802 64.0 222.067902 60.0 223.071304 16.0 227.0755 18.0 229.083603 22.0 231.077606 19.0 233.074799 25.0 243.057495 16.0 247.062393 27.0 255.065796 19.0 263.096008 21.0 265.072113 16.0 273.080811 19.0 278.988495 19.0 300.878815 18.0 301.102386 18.0 319.080292 19.0 321.101105 29.0 333.100708 20.0 336.214996 22.0 340.974915 18.0 346.980804 24.0 347.116608 20.0 369.121613 50.0 383.135193 62.0 383.168701 27.0 441.885315 20.0 651.046814 19.0 655.637085 20.0 732.254272 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323337 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323337 SCANS=1798 50.159199 21.0 55.193199 23.0 57.033901 32.0 59.0131 157.0 71.013397 53.0 80.964699 37.0 85.029198 82.0 93.950897 30.0 99.008698 87.0 129.019302 999.0 137.947998 34.0 159.029694 85.0 177.040894 220.0 191.054001 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323338 PEPMASS=378.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 37.4211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323338 SCANS=1799 59.012501 89.0 66.319603 27.0 66.321602 26.0 71.012398 27.0 89.022903 99.0 90.026398 10.0 101.023003 30.0 113.022697 31.0 119.0336 58.0 121.027901 12.0 131.033493 10.0 143.033203 32.0 161.0439 45.0 162.047806 23.0 179.054703 179.0 180.058899 62.0 198.0242 11.0 199.017807 23.0 215.032806 81.0 216.035294 60.0 217.029495 159.0 256.236511 10.0 284.267212 14.0 303.232086 22.0 341.108612 999.0 342.111694 725.0 343.112701 93.0 378.089386 336.0 378.301788 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323339 PEPMASS=682.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 341.7911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323339 SCANS=1800 59.012402 64.0 71.012299 20.0 89.022797 87.0 94.923698 25.0 101.022903 27.0 113.023201 25.0 116.971001 13.0 119.033401 35.0 143.033905 19.0 161.0448 33.0 179.055603 162.0 258.930389 10.0 281.247711 19.0 340.203613 13.0 341.108093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323340 PEPMASS=645.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 304.2411 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323340 SCANS=1801 59.012402 96.0 65.955101 21.0 65.956902 94.0 71.012398 42.0 78.917397 48.0 78.957703 94.0 89.022903 116.0 101.023102 59.0 113.022797 42.0 115.038696 12.0 119.033798 73.0 122.214302 10.0 131.0336 11.0 143.034103 33.0 152.994202 97.0 161.044907 62.0 179.055893 185.0 181.086395 18.0 227.201004 10.0 253.2173 49.0 255.231903 69.0 279.232513 70.0 280.235199 17.0 281.248413 133.0 282.25061 16.0 283.266113 56.0 303.231903 67.0 341.10849 667.0 389.21051 17.0 391.224792 18.0 399.069397 18.0 503.049591 10.0 644.503479 36.0 645.388916 999.0 645.505615 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323341 PEPMASS=404.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.0405 Da; putative annotation: N/A; putative formula: C6H12NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_31_10:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323341 SCANS=1802 52.673801 38.0 56.670898 41.0 59.012001 450.0 63.329399 39.0 68.504997 173.0 71.0121 502.0 72.680199 43.0 73.622101 41.0 78.319199 44.0 82.167099 42.0 89.022903 999.0 94.293701 42.0 94.923698 60.0 97.746597 47.0 100.039001 548.0 100.787804 45.0 101.023102 270.0 105.466202 47.0 113.023201 227.0 116.583801 38.0 119.033699 202.0 119.340797 38.0 124.039299 57.0 125.023499 45.0 128.034195 861.0 131.034103 199.0 142.049896 165.0 143.033997 99.0 161.0448 175.0 161.874893 52.0 170.045303 106.0 179.055298 538.0 188.056 79.0 190.392395 49.0 193.244797 43.0 193.651199 41.0 199.167297 41.0 203.576004 43.0 221.066406 92.0 222.5345 41.0 377.703094 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323342 PEPMASS=603.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 262.0226 Da; putative annotation: N/A; putative formula: C11H6N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_8_HILICneg:scan:14275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323342 SCANS=1803 48.470299 104.0 59.014 314.0 71.014397 200.0 89.024498 265.0 93.3554 117.0 96.414299 99.0 101.024399 208.0 110.504501 138.0 113.025101 202.0 118.294098 112.0 119.0355 141.0 221.067902 372.0 279.027496 248.0 321.353485 112.0 481.073792 119.0 545.174316 999.0 603.11792 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323343 PEPMASS=297.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 85.1411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_198NEG:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323343 SCANS=1804 51.149799 33.0 69.7826 27.0 72.169601 24.0 74.840103 26.0 78.812798 30.0 79.957901 260.0 80.965797 228.0 82.222801 28.0 82.604599 28.0 92.928497 48.0 93.426804 29.0 116.072403 47.0 120.860199 29.0 132.046494 132.0 132.456802 27.0 185.167404 82.0 212.003998 999.0 229.157806 294.0 232.863297 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323344 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 18.0314 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323344 SCANS=1805 59.015701 159.0 66.000397 504.0 80.9599 372.0 144.045502 744.0 146.061798 999.0 172.039597 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323345 PEPMASS=266.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323345 SCANS=1806 55.018101 15.0 59.013199 155.0 61.987801 112.0 71.013397 179.0 73.028999 64.0 83.013496 13.0 85.029099 33.0 89.0242 123.0 101.0243 122.0 113.024597 23.0 115.039902 11.0 119.035103 29.0 131.035202 11.0 163.061707 24.0 181.071701 999.0 266.048889 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323346 PEPMASS=707.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chartreusin (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool9_20230523074105:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323346 SCANS=1807 332.032806 999.0 333.037994 189.0 355.021912 13.0 357.042297 27.0 479.096893 11.0 639.172302 276.0 640.177185 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323347 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 152.0475 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060039:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323347 SCANS=1808 85.029503 108.0 85.668198 17.0 93.0989 17.0 95.013702 94.0 98.686302 22.0 102.441299 21.0 103.003601 41.0 104.831299 19.0 105.256302 18.0 111.208199 16.0 113.0243 999.0 116.203697 19.0 118.746696 17.0 131.447998 25.0 131.471298 36.0 131.483795 48.0 131.489899 24.0 131.497101 25.0 131.502594 53.0 131.510101 100.0 131.525299 74.0 131.557297 18.0 134.360001 17.0 142.016907 19.0 142.046494 16.0 151.039902 87.0 159.466507 15.0 161.058304 17.0 175.024506 885.0 177.695801 22.0 184.887604 22.0 195.489899 19.0 198.707306 21.0 204.203293 18.0 216.7966 19.0 235.262299 18.0 235.991806 16.0 243.943298 17.0 279.789215 21.0 286.176086 19.0 309.144897 454.0 310.147491 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323348 PEPMASS=841.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione, oxidized (delta mass: 230.0228 Da; putative annotation: N/A; putative formula: C13H2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323348 SCANS=1809 272.089111 22.0 306.077911 112.0 338.046112 19.0 482.104004 20.0 593.131592 16.0 611.145813 999.0 841.168701 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323349 PEPMASS=347.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 135.9744 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323349 SCANS=1810 57.821201 30.0 68.746101 26.0 79.957298 999.0 80.965103 620.0 98.340897 30.0 102.946701 146.0 118.941399 182.0 119.800003 30.0 120.957298 50.0 129.404205 29.0 131.037598 572.0 132.044907 198.0 159.642395 33.0 212.002106 847.0 233.9832 46.0 334.671295 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323350 PEPMASS=753.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 396.1952 Da; putative annotation: N/A; putative formula: C25H24N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:4385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323350 SCANS=1811 179.108505 53.0 191.108307 11.0 245.156403 63.0 269.157013 18.0 271.13559 16.0 289.145386 43.0 295.208588 16.0 311.2034 67.0 313.218689 93.0 329.2146 16.0 339.197906 216.0 355.191498 18.0 357.20871 999.0 373.203705 241.0 753.411072 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323351 PEPMASS=1103.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 746.4251 Da; putative annotation: N/A; putative formula: C42H66O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323351 SCANS=1812 72.6549 11.0 93.500999 11.0 179.108597 53.0 183.139496 16.0 189.240799 10.0 245.156296 68.0 271.135986 28.0 289.146606 34.0 311.202698 50.0 313.218506 89.0 339.197601 203.0 357.208588 999.0 404.240601 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323352 PEPMASS=701.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 348.2317 Da; putative annotation: N/A; putative formula: C22H28N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323352 SCANS=1813 113.097298 19.0 137.097397 23.0 191.144501 39.0 209.118805 24.0 219.175797 31.0 221.118698 34.0 223.134293 29.0 235.134399 287.0 273.222992 205.0 317.212891 999.0 335.223694 234.0 353.2341 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323353 PEPMASS=373.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylphenylalanylvaline (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323353 SCANS=1814 58.028801 177.0 63.677898 20.0 80.787804 23.0 116.070702 960.0 116.080002 51.0 117.018799 35.0 126.053398 21.0 131.049393 48.0 137.060303 23.0 188.071304 234.0 202.123199 622.0 235.026703 30.0 240.590393 26.0 246.113495 59.0 263.140594 64.0 268.096191 30.0 287.344513 22.0 293.066711 24.0 303.172913 44.0 305.150909 999.0 327.133392 110.0 371.286499 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323354 PEPMASS=357.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323354 SCANS=1815 81.032997 16.0 83.0121 14.0 95.048698 16.0 97.028099 36.0 109.028099 168.0 121.028 16.0 123.0438 80.0 125.023003 185.0 135.043701 13.0 137.023102 268.0 139.038605 28.0 149.023193 38.0 150.030899 11.0 151.038803 87.0 159.043701 14.0 161.023102 14.0 161.059692 51.0 162.030807 15.0 163.038605 12.0 164.010193 21.0 165.018204 51.0 167.034103 33.0 175.039307 22.0 175.0755 12.0 179.033997 106.0 187.039001 43.0 188.046997 40.0 202.0625 22.0 203.070602 174.0 205.049896 140.0 221.081802 36.0 225.052597 19.0 227.032196 19.0 227.070694 28.0 231.029694 12.0 243.063293 44.0 245.081604 324.0 247.061096 13.0 271.06131 12.0 289.071808 999.0 311.053802 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323355 PEPMASS=727.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 518.1079 Da; putative annotation: N/A; putative formula: C17H24N6O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:5283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323355 SCANS=1816 57.0331 28.0 59.0121 15.0 71.0121 11.0 84.019997 12.0 85.028 468.0 92.108704 10.0 129.018097 55.0 133.013107 18.0 147.028595 55.0 173.007797 15.0 191.001099 12.0 191.018997 325.0 209.029694 999.0 355.067688 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323356 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 334.949 Da; putative annotation: N/A; putative formula: C12H5N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Faeces Global pool neg 15eV:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323356 SCANS=1817 128.046295 25.0 128.047806 28.0 131.032303 23.0 131.033798 34.0 131.035202 22.0 131.036697 23.0 144.039902 48.0 144.041504 75.0 144.042999 84.0 144.044495 50.0 144.046097 21.0 146.049393 39.0 146.050903 51.0 146.052505 96.0 146.054001 229.0 146.055603 458.0 146.057098 916.0 146.058594 999.0 146.060196 532.0 146.061707 209.0 146.063202 84.0 146.064804 45.0 147.056305 28.0 147.0578 31.0 147.059402 40.0 147.060898 82.0 147.062393 76.0 147.063995 62.0 147.065506 21.0 172.038406 22.0 190.030197 24.0 190.035507 22.0 190.037292 42.0 190.039001 53.0 190.040802 133.0 190.042496 215.0 190.044296 447.0 190.046005 712.0 190.047806 741.0 190.0495 516.0 190.0513 228.0 190.052994 101.0 190.054794 40.0 191.044907 30.0 191.0466 28.0 191.048401 43.0 191.050201 80.0 191.051895 74.0 191.053696 46.0 191.055405 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323357 PEPMASS=587.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 342.1134 Da; putative annotation: N/A; putative formula: C18H19N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_35_EMR_04_N-13_LB_Hilic_neg-EMR_04_N-13_LB:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323357 SCANS=1818 203.104797 50.0 228.097595 15.0 244.134003 33.0 245.066101 10.0 245.079498 13.0 245.125107 999.0 413.203613 13.0 551.23468 15.0 587.019775 16.0 587.2323 112.0 587.257019 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323358 PEPMASS=257.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 79.0163 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323358 SCANS=1819 62.519001 28.0 78.1036 27.0 78.919098 43.0 79.957703 580.0 80.965599 28.0 92.714897 26.0 134.037598 58.0 135.046005 204.0 147.034103 59.0 148.053802 192.0 149.061798 701.0 157.951202 38.0 160.041901 57.0 162.057007 222.0 178.087997 999.0 213.143005 31.0 234.968903 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323359 PEPMASS=258.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323359 SCANS=1820 51.254601 28.0 55.8134 29.0 68.143204 35.0 69.871498 32.0 73.378197 34.0 75.563202 33.0 79.148003 30.0 79.957497 677.0 81.807098 32.0 82.406197 37.0 134.039001 72.0 135.045197 119.0 147.0336 159.0 147.045593 69.0 148.053406 265.0 149.061798 761.0 150.065598 75.0 160.041199 55.0 162.057205 210.0 178.088196 999.0 179.091202 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323360 PEPMASS=505.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0058 Da; putative annotation: N/A; putative formula: C5H9O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run348:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323360 SCANS=1821 51.328499 66.0 58.010799 64.0 59.0131 239.0 63.2775 66.0 71.013298 284.0 72.922302 74.0 89.0242 491.0 90.378899 70.0 101.024399 205.0 113.023903 135.0 116.020203 72.0 119.034599 275.0 131.3293 93.0 135.184998 69.0 139.099503 71.0 179.055695 144.0 196.655197 75.0 197.171204 67.0 341.10849 999.0 423.112213 133.0 505.116394 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323361 PEPMASS=723.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 398.1916 Da; putative annotation: N/A; putative formula: C24H30O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_11a_NEG:scan:4109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323361 SCANS=1822 80.915802 24.0 183.011093 12.0 197.027206 45.0 323.169006 164.0 324.172089 12.0 325.149902 51.0 325.184692 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323362 PEPMASS=403.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 222.0382 Da; putative annotation: N/A; putative formula: C10H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323362 SCANS=1823 59.013302 26.0 71.013298 28.0 79.939201 840.0 89.0243 43.0 95.934303 14.0 101.0242 40.0 113.043297 11.0 119.034599 16.0 125.042999 141.0 139.076096 21.0 157.087296 54.0 163.061295 18.0 179.055893 14.0 181.071793 999.0 187.043304 25.0 203.020401 35.0 221.031204 821.0 223.027496 10.0 403.110809 92.0 403.190613 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323363 PEPMASS=410.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 103.993 Da; putative annotation: N/A; putative formula: C5HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323363 SCANS=1824 53.807999 18.0 58.029701 44.0 65.474403 19.0 74.024803 200.0 86.024803 72.0 87.056602 25.0 97.040703 49.0 99.056396 162.0 99.172501 18.0 100.003899 22.0 101.072304 22.0 105.001701 41.0 105.996803 22.0 112.040398 24.0 125.035599 25.0 127.0513 37.0 128.0298 34.0 128.035294 687.0 135.056503 47.0 141.030106 21.0 141.067001 42.0 143.046204 811.0 145.061905 47.0 146.045898 63.0 153.066803 55.0 160.007401 229.0 166.098602 22.0 167.046204 39.0 167.082306 21.0 169.062103 56.0 175.018295 80.0 177.034103 105.0 179.046295 199.0 181.0625 19.0 182.280701 20.0 185.057205 41.0 197.057098 69.0 203.049805 24.0 210.088303 169.0 214.913803 19.0 226.083298 25.0 254.078293 249.0 272.088989 467.0 288.065399 100.0 288.537506 19.0 303.289307 29.0 304.060791 383.0 306.076508 999.0 357.607697 19.0 410.071503 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323364 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 43.042 Da; putative annotation: N/A; putative formula: C2H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m33:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323364 SCANS=1825 59.008801 10.0 72.0037 44.0 74.019699 78.0 79.953201 27.0 80.961304 11.0 89.0215 27.0 94.028297 22.0 116.049698 344.0 117.0532 18.0 123.008003 15.0 123.044403 12.0 125.023598 134.0 129.003693 10.0 132.044693 14.0 142.065598 52.0 159.032196 22.0 159.091705 29.0 160.039703 999.0 161.043304 57.0 176.908203 12.0 201.124802 10.0 202.016907 12.0 203.082199 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323365 PEPMASS=352.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_506:scan:6429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323365 SCANS=1826 59.013302 26.0 71.013496 65.0 73.029198 36.0 85.029198 39.0 87.008698 11.0 89.024399 21.0 99.008904 26.0 101.024399 224.0 113.024597 144.0 116.907204 112.0 125.024399 11.0 143.035095 55.0 146.939194 11.0 159.030197 73.0 161.0457 999.0 189.040695 207.0 205.035599 10.0 306.9552 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323366 PEPMASS=561.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU077153 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 292.0341 Da; putative annotation: N/A; putative formula: C13H12N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323366 SCANS=1827 180.057907 20.0 181.065506 53.0 182.037201 16.0 197.060104 55.0 210.031998 39.0 213.055405 12.0 224.048203 18.0 225.055603 539.0 227.034897 35.0 240.042007 12.0 241.0504 166.0 269.045502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323367 PEPMASS=561.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Emodin (delta mass: 292.0341 Da; putative annotation: N/A; putative formula: C13H12N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323367 SCANS=1828 57.108101 15.0 59.649899 18.0 72.895798 17.0 86.827003 16.0 105.034302 32.0 105.358597 20.0 113.434601 16.0 119.490898 18.0 131.480103 20.0 137.0271 22.0 148.610001 16.0 150.041 17.0 152.063004 21.0 153.070694 29.0 154.042007 18.0 157.066193 30.0 163.857803 16.0 164.271194 19.0 165.445496 17.0 171.044693 63.0 179.050293 26.0 180.058395 104.0 181.065796 204.0 182.037094 172.0 185.060898 101.0 195.044998 49.0 196.052902 77.0 197.060699 248.0 199.0401 17.0 207.044495 38.0 210.032196 142.0 213.055496 81.0 224.047806 107.0 225.055603 999.0 227.034897 104.0 240.042801 109.0 241.050507 339.0 256.037689 32.0 269.04541 420.0 299.23941 18.0 378.186188 18.0 405.620209 18.0 452.469391 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323368 PEPMASS=367.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 179.9714 Da; putative annotation: N/A; putative formula: C8H6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:6547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323368 SCANS=1829 66.722298 122.0 78.941597 123.0 84.230103 132.0 112.984703 288.0 143.951096 292.0 153.412903 132.0 175.941895 224.0 187.941498 999.0 220.488098 138.0 221.274094 604.0 231.931396 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323369 PEPMASS=637.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 296.1101 Da; putative annotation: N/A; putative formula: C16H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:4838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323369 SCANS=1830 55.018101 11.0 58.005299 25.0 59.013199 141.0 59.807598 11.0 66.900497 12.0 69.4562 11.0 71.013397 177.0 72.9925 38.0 79.956902 17.0 85.029297 36.0 89.024101 211.0 95.013702 19.0 100.465103 11.0 101.0243 129.0 101.899803 13.0 102.758202 13.0 113.024399 77.0 119.035004 62.0 166.054199 107.0 189.569397 13.0 286.112305 14.0 295.103394 999.0 301.296509 14.0 618.463928 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323370 PEPMASS=667.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 386.1944 Da; putative annotation: N/A; putative formula: C22H31N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323370 SCANS=1831 57.033001 12.0 83.048698 11.0 87.007004 15.0 123.0802 79.0 145.100403 11.0 153.090897 15.0 171.116898 116.0 189.127594 45.0 196.0177 17.0 201.127701 45.0 207.138306 50.0 219.139008 30.0 237.1492 233.0 269.017487 45.0 281.139313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323371 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd_20211214122206:scan:2680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323371 SCANS=1832 59.013802 279.0 59.015499 13.0 71.011703 16.0 71.013901 299.0 73.029602 83.0 83.013901 18.0 85.029503 32.0 89.024597 167.0 99.008797 36.0 99.925903 96.0 100.9338 74.0 101.024498 190.0 113.024597 18.0 114.056099 14.0 115.920898 724.0 115.925797 13.0 116.921097 16.0 116.928703 100.0 117.019402 64.0 119.035004 32.0 121.0774 12.0 131.034897 26.0 133.050797 25.0 135.092896 28.0 142.944595 11.0 147.092697 13.0 149.045502 13.0 151.061401 999.0 151.067093 14.0 161.108505 30.0 163.124298 471.0 184.954803 32.0 189.103302 33.0 196.9552 12.0 207.114304 171.0 207.125107 13.0 214.965393 37.0 251.103806 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323372 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 180.094 Da; putative annotation: N/A; putative formula: C14H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G11:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323372 SCANS=1833 59.0131 960.0 59.0695 230.0 65.3536 217.0 69.441803 299.0 71.013199 468.0 89.024002 999.0 92.543098 281.0 101.024597 523.0 119.035004 347.0 169.623398 284.0 204.990707 273.0 233.070496 292.0 341.103485 622.0 403.158386 330.0 517.46582 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323373 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323373 SCANS=1834 71.082802 71.0 94.481598 60.0 108.044701 87.0 112.984398 82.0 116.927498 557.0 121.052299 182.0 122.059998 999.0 123.055298 92.0 131.578796 75.0 133.619797 68.0 134.060394 141.0 136.039597 89.0 152.070694 385.0 196.023407 133.0 196.060699 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323374 PEPMASS=303.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 128.0828 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:089_p5_240min_VM_UR_Claudia_r1_DDA_NEG:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323374 SCANS=1835 70.963097 13.0 74.822197 12.0 85.029602 126.0 85.324097 13.0 85.338699 37.0 85.3526 14.0 88.831596 13.0 91.996696 15.0 92.0075 17.0 92.021599 32.0 92.033897 23.0 92.041199 17.0 92.063797 23.0 92.0746 13.0 92.091904 15.0 92.120399 20.0 92.145798 17.0 92.172897 15.0 95.013802 107.0 99.009102 14.0 103.0037 27.0 113.024399 999.0 120.255402 22.0 127.076302 85.0 128.499695 14.0 128.5177 17.0 128.524399 18.0 128.5401 18.0 128.581207 17.0 128.636002 16.0 143.113998 22.0 175.024399 557.0 191.876205 22.0 191.948502 14.0 191.968399 26.0 192.004105 16.0 192.051407 20.0 192.077896 15.0 192.120499 19.0 192.143494 13.0 192.180405 13.0 192.2211 15.0 192.238602 12.0 193.035294 31.0 199.871902 15.0 200.759094 23.0 207.840302 12.0 239.679199 15.0 263.046997 15.0 283.851807 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323375 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 126.1041 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D5:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323375 SCANS=1836 59.0131 390.0 61.500702 109.0 71.013298 340.0 73.0289 404.0 80.043701 119.0 82.714203 119.0 89.024002 384.0 101.0243 312.0 119.034798 161.0 125.089302 128.0 125.097099 593.0 169.087204 510.0 174.7173 122.0 180.081299 117.0 211.061096 146.0 215.276703 131.0 245.816696 147.0 287.150208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323376 PEPMASS=557.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 388.1368 Da; putative annotation: N/A; putative formula: C15H12N14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323376 SCANS=1837 50.749401 15.0 59.012402 96.0 69.033096 35.0 71.012299 32.0 73.376099 16.0 89.022797 23.0 93.033096 38.0 95.048698 20.0 121.027496 21.0 121.064499 45.0 122.036003 115.0 123.043602 352.0 125.022797 23.0 137.022903 26.0 150.030899 39.0 151.020798 22.0 151.038803 999.0 151.048492 12.0 165.054199 20.0 193.049805 18.0 227.761002 17.0 239.055695 31.0 291.530487 22.0 377.124603 40.0 408.595703 21.0 504.986786 22.0 557.179077 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323377 PEPMASS=813.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 472.3546 Da; putative annotation: N/A; putative formula: C30H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323377 SCANS=1838 59.013302 321.0 71.013199 305.0 73.028503 25.0 85.028801 26.0 87.008202 28.0 89.024399 442.0 97.029404 19.0 100.9608 12.0 101.024498 241.0 112.985802 10.0 113.024803 157.0 119.035103 160.0 125.097504 53.0 131.035095 33.0 143.035294 56.0 149.046494 18.0 161.024994 10.0 161.0466 118.0 179.055603 234.0 187.098007 22.0 221.066803 28.0 341.111206 999.0 471.343109 642.0 471.42041 11.0 472.354492 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323378 PEPMASS=132.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 65.005 Da; putative annotation: N/A; putative formula: C2H-1N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:7881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323378 SCANS=1839 64.0186 122.0 65.014297 151.0 66.001297 23.0 66.018402 29.0 66.0336 22.0 67.030502 999.0 71.013397 39.0 77.014503 117.0 78.035896 24.0 81.045601 318.0 88.041298 33.0 89.015503 35.0 90.015999 110.0 91.010696 24.0 91.029297 817.0 99.923798 27.0 104.030098 12.0 105.017799 28.0 105.045799 289.0 106.036697 16.0 115.004204 22.0 131.040497 22.0 132.021194 23.0 132.034103 56.0 132.057907 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323379 PEPMASS=401.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 227.1529 Da; putative annotation: N/A; putative formula: C13H17N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:28:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323379 SCANS=1840 61.264 12.0 65.0802 13.0 107.404602 11.0 112.106796 16.0 114.874901 13.0 116.0495 12.0 116.070801 13.0 117.033897 69.0 122.600304 13.0 130.086594 999.0 135.044403 20.0 140.071304 32.0 148.076904 16.0 155.081207 18.0 156.067902 13.0 174.055801 400.0 192.065308 16.0 197.165298 15.0 207.585693 14.0 225.161102 34.0 227.107101 45.0 231.8367 21.0 239.307693 13.0 270.1138 80.0 287.006714 12.0 339.208191 13.0 357.217407 24.0 370.133606 12.0 401.208496 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323380 PEPMASS=599.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 420.1781 Da; putative annotation: N/A; putative formula: C22H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323380 SCANS=1841 55.697498 45.0 56.291599 46.0 58.005299 101.0 59.013199 596.0 69.673599 53.0 71.009804 89.0 71.013298 917.0 72.9925 183.0 81.384003 59.0 83.050102 71.0 85.029099 187.0 87.008301 73.0 89.024101 999.0 94.690102 53.0 95.013397 87.0 101.024399 357.0 108.711197 56.0 110.923798 57.0 113.0243 299.0 114.102997 60.0 119.035202 515.0 133.589096 68.0 143.034195 155.0 145.029602 63.0 153.572006 58.0 160.016403 118.0 161.025101 104.0 161.044998 115.0 162.032501 142.0 166.0634 113.0 175.041107 54.0 179.056198 747.0 205.145401 62.0 206.779999 57.0 385.988586 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323381 PEPMASS=367.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 188.068 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323381 SCANS=1842 52.187801 64.0 58.005299 92.0 59.013199 999.0 70.837097 65.0 71.013298 598.0 72.992599 77.0 85.029099 118.0 87.008301 93.0 89.024101 773.0 101.024498 202.0 113.024399 302.0 119.034897 348.0 142.872696 70.0 143.035004 135.0 161.045807 154.0 179.055893 743.0 192.730499 77.0 316.057587 71.0 350.3255 80.0 367.104889 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323382 PEPMASS=435.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 120.0212 Da; putative annotation: Sesamol; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323382 SCANS=1843 71.013 14.0 85.028999 18.0 93.034103 342.0 108.0215 318.0 109.029503 207.0 137.024902 999.0 151.040298 12.0 152.0121 738.0 153.019699 331.0 153.055695 10.0 163.039505 11.0 179.034897 10.0 297.061188 174.0 315.071686 158.0 435.092194 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323383 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 102.0316 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323383 SCANS=1844 53.627899 74.0 54.046101 63.0 57.9743 121.0 59.012501 999.0 70.764099 109.0 70.7677 165.0 71.012497 534.0 72.966797 59.0 73.240196 60.0 73.525497 53.0 83.918602 57.0 85.028297 62.0 89.023003 295.0 96.294701 66.0 101.023102 197.0 110.023399 65.0 113.023102 134.0 119.033501 205.0 164.278793 73.0 264.359497 61.0 281.088104 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323384 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.1257 Da; putative annotation: Loganic acid; putative formula: C16H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323384 SCANS=1845 56.557598 16.0 58.005299 23.0 59.013199 822.0 61.0509 17.0 71.009804 34.0 71.013397 391.0 71.017097 40.0 72.992699 61.0 85.029198 60.0 87.008598 26.0 89.024101 422.0 89.029404 32.0 101.024399 151.0 113.0243 144.0 119.034897 165.0 127.001404 87.0 131.035004 26.0 141.0168 100.0 143.035202 40.0 143.263397 22.0 143.7621 21.0 161.045898 100.0 171.343399 22.0 176.047607 44.0 179.056107 999.0 191.072098 20.0 209.004303 31.0 346.691315 21.0 415.241486 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323385 PEPMASS=476.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 168.0275 Da; putative annotation: N/A; putative formula: C7H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323385 SCANS=1846 63.664398 16.0 69.431702 17.0 70.071999 16.0 70.305 17.0 78.957497 85.0 81.951401 19.0 87.007301 999.0 96.958603 120.0 96.968102 101.0 98.059502 60.0 101.022697 29.0 111.006599 20.0 119.033501 51.0 126.054497 27.0 126.9039 45.0 133.050095 27.0 134.052704 24.0 167.019897 313.0 167.043793 21.0 170.044693 199.0 171.076401 19.0 184.072006 69.0 193.072205 94.0 198.440704 19.0 258.926086 26.0 259.022797 34.0 306.955505 20.0 308.099792 150.0 476.188812 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323386 PEPMASS=425.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 232.1461 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323386 SCANS=1847 59.013599 60.0 71.013603 47.0 72.992996 97.0 73.029198 30.0 75.008797 11.0 85.029503 51.0 89.024002 65.0 92.063904 11.0 95.9562 11.0 101.0243 55.0 103.003601 103.0 112.985397 12.0 113.0243 271.0 120.353302 10.0 129.019196 28.0 131.034897 96.0 133.014496 16.0 157.014496 35.0 163.024506 17.0 175.024399 104.0 193.035202 999.0 249.112396 13.0 249.149307 90.0 279.575287 12.0 313.278015 14.0 332.444397 11.0 404.978394 44.0 424.985504 13.0 425.170502 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323387 PEPMASS=435.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 242.1056 Da; putative annotation: N/A; putative formula: C14H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323387 SCANS=1848 59.013599 67.0 71.013702 60.0 72.992996 99.0 73.029297 14.0 75.008698 38.0 85.029404 74.0 87.008598 16.0 89.0242 83.0 95.013802 20.0 99.008598 24.0 101.0242 34.0 103.003502 77.0 113.0243 285.0 115.003502 11.0 117.019402 11.0 129.019104 32.0 131.034897 80.0 133.014008 22.0 149.046295 11.0 157.014206 29.0 163.025101 17.0 175.024307 64.0 193.035202 999.0 244.074799 16.0 259.060089 58.0 259.096008 61.0 259.155487 22.0 435.139801 176.0 435.189911 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323388 PEPMASS=519.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 260.136 Da; putative annotation: N/A; putative formula: C8H12N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep3:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323388 SCANS=1849 128.034805 597.0 130.087006 197.0 139.352493 10.0 140.148193 12.0 147.641495 10.0 155.6241 11.0 157.744797 11.0 173.412003 211.0 174.9561 21.0 179.772202 18.0 179.781296 14.0 180.170197 10.0 197.129501 43.0 223.107803 89.0 241.118698 282.0 259.129303 999.0 273.999786 20.0 298.976593 19.0 299.903015 20.0 315.715912 21.0 329.227509 18.0 335.955292 17.0 411.274994 20.0 435.852386 18.0 439.589203 18.0 441.012787 27.0 473.581604 23.0 480.789886 17.0 498.888611 19.0 519.169983 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323389 PEPMASS=262.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosaminic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_A12_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323389 SCANS=1850 59.012402 113.0 68.012703 16.0 70.028397 11.0 74.0233 558.0 84.044296 10.0 86.023399 124.0 89.023003 27.0 98.023399 111.0 101.023102 24.0 128.034195 76.0 158.0448 63.0 176.055893 12.0 194.066406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323390 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 260.1262 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:8017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323390 SCANS=1851 52.772202 89.0 53.561798 83.0 59.013199 449.0 59.503601 82.0 62.8815 78.0 69.322098 78.0 71.013397 417.0 77.722099 78.0 85.029198 97.0 89.0242 999.0 98.170799 95.0 101.0243 331.0 113.024597 121.0 119.035004 187.0 131.035004 408.0 149.0457 233.0 154.394699 110.0 167.632904 90.0 169.014694 140.0 179.056305 221.0 184.737793 97.0 191.056107 157.0 193.914795 91.0 201.527603 94.0 261.384186 101.0 300.98349 102.0 331.598785 89.0 336.015503 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323391 PEPMASS=356.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 97.9299 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323391 SCANS=1852 78.960098 45.0 96.960098 999.0 112.982597 39.0 138.978699 62.0 145.060196 19.0 168.990997 41.0 176.893402 14.0 198.998093 73.0 247.044403 25.0 259.025085 493.0 357.001007 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323392 PEPMASS=295.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0786 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323392 SCANS=1853 51.1749 23.0 53.594799 24.0 59.012798 68.0 71.012901 57.0 72.271797 24.0 84.726898 24.0 85.028702 45.0 87.2789 27.0 89.023399 39.0 90.727997 30.0 101.023102 115.0 104.165001 23.0 108.783401 24.0 113.023201 53.0 115.039101 32.0 131.0336 33.0 157.175201 24.0 163.060303 835.0 163.076004 41.0 249.134293 999.0 249.164001 35.0 251.137802 27.0 295.123413 39.0 295.227386 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323393 PEPMASS=687.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 344.126 Da; putative annotation: N/A; putative formula: C19H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:8406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323393 SCANS=1854 53.788601 18.0 57.0387 14.0 58.932999 14.0 62.052502 18.0 62.894402 15.0 62.905499 14.0 68.180298 17.0 74.943398 17.0 107.229599 18.0 112.985802 25.0 129.931793 20.0 138.479004 19.0 169.014603 26.0 243.065994 35.0 266.88739 17.0 269.082001 56.0 270.089813 116.0 271.097107 57.0 282.260498 19.0 283.097809 53.0 284.104187 31.0 302.079498 76.0 303.083191 25.0 325.108002 63.0 331.046692 25.0 343.096985 30.0 343.102814 16.0 343.118408 999.0 344.122009 200.0 409.532806 21.0 429.074188 22.0 552.932312 23.0 573.143005 21.0 604.67041 20.0 651.662415 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323394 PEPMASS=701.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 360.0825 Da; putative annotation: N/A; putative formula: C15H24N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC36:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323394 SCANS=1855 53.5266 35.0 58.107601 37.0 59.012199 232.0 62.6805 38.0 71.0121 421.0 73.027397 53.0 83.012299 58.0 85.027901 58.0 89.022697 410.0 90.506798 40.0 90.720398 36.0 91.905899 75.0 101.022797 418.0 113.022903 237.0 119.033096 160.0 143.033493 98.0 161.044205 174.0 179.054596 303.0 221.066193 680.0 249.061401 438.0 323.0979 413.0 341.107605 390.0 383.120514 79.0 485.152008 68.0 665.217285 409.0 701.19043 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323395 PEPMASS=1226.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylphenylalanylvaline (delta mass: 921.0019 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_RA10_01_8260:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323395 SCANS=1856 116.071602 179.0 188.072495 69.0 189.074402 13.0 202.124405 277.0 203.126404 22.0 246.113007 26.0 263.14151 25.0 305.150787 999.0 306.153809 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323396 PEPMASS=1216.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid (delta mass: 921.0089 Da; putative annotation: N/A; putative formula: C38H19N17O-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8459:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323396 SCANS=1857 103.003304 15.0 137.098206 24.0 147.117493 30.0 189.128098 60.0 193.123398 14.0 203.106705 28.0 221.118607 90.0 233.117905 60.0 249.112503 11.0 251.129501 80.0 265.107697 102.0 295.119293 999.0 296.122101 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323397 PEPMASS=1235.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11b,13-Dihydrolactucopicrin (delta mass: 824.3381 Da; putative annotation: N/A; putative formula: C43H48N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8378:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323397 SCANS=1858 107.0494 62.0 121.030197 10.0 133.031097 14.0 149.059799 13.0 151.039993 473.0 152.042404 13.0 171.083893 11.0 171.116104 18.0 185.060699 18.0 185.096695 24.0 187.111496 51.0 197.097702 42.0 199.074295 21.0 200.083694 56.0 213.091705 84.0 215.107605 999.0 216.110901 69.0 232.078506 10.0 257.082611 60.0 258.088013 17.0 259.096405 204.0 260.1008 17.0 277.107605 84.0 411.144806 243.0 412.148499 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323398 PEPMASS=361.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:pool_neg:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323398 SCANS=1859 57.033798 32.0 78.273697 14.0 78.278198 18.0 78.533997 10.0 93.034302 54.0 106.042397 86.0 108.0214 13.0 119.050201 15.0 121.065598 59.0 147.044998 48.0 147.081604 95.0 149.060699 223.0 163.076508 50.0 313.09079 35.0 315.160187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323399 PEPMASS=141.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erythritol (delta mass: 20.006 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_F2_545:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323399 SCANS=1860 55.0182 14.0 58.005299 13.0 59.0131 182.0 71.013298 635.0 72.992599 22.0 83.013496 18.0 87.008499 39.0 89.024101 414.0 101.0243 389.0 119.035004 58.0 121.050697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323400 PEPMASS=190.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 17.9444 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323400 SCANS=1861 72.992996 128.0 73.029404 67.0 85.029404 304.0 99.008797 14.0 101.024399 21.0 103.040001 10.0 111.008698 999.0 117.019203 235.0 129.019302 166.0 154.998505 245.0 173.009003 406.0 191.019608 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323401 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323401 SCANS=1862 125.060699 11.0 130.042404 49.0 131.050201 135.0 143.070801 14.0 158.037399 128.0 159.045197 999.0 187.039993 921.0 187.074905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323402 PEPMASS=663.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 343.1757 Da; putative annotation: N/A; putative formula: C16H21N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323402 SCANS=1863 126.091003 22.0 130.085999 68.0 161.0961 26.0 163.111603 999.0 165.127304 12.0 191.106598 28.0 276.196594 99.0 320.186493 811.0 663.362427 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323403 PEPMASS=525.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 346.1471 Da; putative annotation: N/A; putative formula: C25H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323403 SCANS=1864 51.996601 80.0 59.0131 614.0 64.8395 97.0 71.0131 433.0 89.024101 718.0 101.023903 262.0 109.950699 124.0 113.024399 202.0 119.035004 335.0 139.311798 106.0 179.056198 215.0 235.614502 104.0 294.464905 130.0 326.781189 108.0 343.124786 999.0 458.157806 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323404 PEPMASS=444.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2'-monophosphate (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1692_Ld1s_liver_P79_20200815141038:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323404 SCANS=1865 59.162899 23.0 59.6408 26.0 69.458702 71.0 69.462799 62.0 78.954803 756.0 84.383202 24.0 96.536301 48.0 96.541901 41.0 96.968597 176.0 107.035103 26.0 116.033897 28.0 120.968201 42.0 129.1203 25.0 134.046295 281.0 189.122498 21.0 193.720901 24.0 210.980392 38.0 211.000793 999.0 346.055511 665.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323405 PEPMASS=502.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Aminoadipic acid (delta mass: 342.1153 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_A1-A12_NEG:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323405 SCANS=1866 96.045502 18.0 98.0606 33.0 116.071098 139.0 142.041504 10.0 142.044601 13.0 142.050293 279.0 143.054703 13.0 160.046097 11.0 160.050201 28.0 160.053696 42.0 160.060806 999.0 160.070099 13.0 161.064102 61.0 173.520599 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323406 PEPMASS=521.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 175.047 Da; putative annotation: N/A; putative formula: C3HN11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_H1-H12_NEG:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323406 SCANS=1867 78.9562 66.0 78.958504 999.0 88.040298 12.0 96.965897 29.0 96.969101 559.0 104.638 13.0 134.046494 150.0 138.980499 40.0 149.549896 11.0 150.979706 103.0 173.523102 54.0 174.041107 42.0 192.991302 38.0 197.901306 12.0 211.000595 127.0 224.904099 11.0 231.801804 12.0 239.763901 11.0 274.867493 11.0 321.397095 12.0 345.337494 12.0 346.054688 923.0 347.057495 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323407 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run57:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323407 SCANS=1868 107.013901 14.0 125.024498 31.0 135.045197 181.0 151.003693 779.0 202.078796 31.0 284.032715 16.0 285.037598 17.0 286.03891 28.0 287.056091 999.0 316.022614 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323408 PEPMASS=751.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 410.1038 Da; putative annotation: N/A; putative formula: C19H22O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323408 SCANS=1869 58.0047 26.0 59.009602 31.0 59.012501 626.0 60.2477 19.0 61.987 26.0 71.012497 535.0 71.016197 39.0 72.991501 22.0 74.0634 20.0 82.585197 19.0 85.028099 56.0 87.0075 43.0 88.986702 55.0 89.023201 837.0 92.131798 41.0 95.012604 28.0 98.764801 20.0 101.023201 336.0 113.023201 245.0 118.4245 20.0 119.033699 220.0 125.022697 25.0 127.000198 38.0 131.0336 31.0 138.999802 24.0 141.016098 38.0 141.423096 21.0 143.033997 79.0 149.045303 27.0 161.044403 44.0 179.055405 152.0 183.027893 39.0 196.014206 21.0 231.800507 21.0 238.284393 22.0 241.104797 23.0 308.124908 27.0 311.363495 20.0 326.537598 25.0 341.1091 999.0 342.112 118.0 343.112396 22.0 363.092407 51.0 409.096588 451.0 410.101013 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323409 PEPMASS=501.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 160.0415 Da; putative annotation: N/A; putative formula: C4H8N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:13045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323409 SCANS=1870 53.618 158.0 59.013802 749.0 71.014198 528.0 85.030197 235.0 89.024696 601.0 101.024597 340.0 113.024696 999.0 119.034798 196.0 161.046097 220.0 179.058899 262.0 187.770203 188.0 212.772293 160.0 269.09021 169.0 341.112091 337.0 446.558197 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323410 PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 17.9666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323410 SCANS=1871 109.065903 17.0 113.097298 62.0 123.081497 15.0 137.097198 33.0 177.128799 19.0 185.118607 15.0 191.144501 57.0 209.118805 52.0 219.175903 33.0 221.118805 67.0 223.134598 35.0 235.134506 358.0 273.222992 232.0 317.213013 999.0 335.223602 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323411 PEPMASS=331.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F7_684:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323411 SCANS=1872 59.013302 129.0 71.013397 125.0 73.029099 34.0 85.029099 17.0 87.008598 30.0 89.0242 123.0 101.0243 52.0 119.0355 16.0 131.034607 11.0 151.061096 999.0 161.0457 15.0 179.056 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323412 PEPMASS=293.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ethylhexylparaben (delta mass: 43.9905 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_146NEG:scan:6377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323412 SCANS=1873 79.957703 29.0 92.027199 596.0 93.035103 134.0 96.960602 10.0 121.0299 12.0 136.017395 235.0 137.025208 99.0 192.116592 11.0 220.148499 77.0 221.156296 184.0 236.107101 111.0 249.151398 775.0 293.141602 999.0 293.180908 215.0 293.211304 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323413 PEPMASS=220.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:4490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323413 SCANS=1874 61.987801 73.0 75.008301 84.0 89.024101 24.0 117.019096 16.0 135.029907 999.0 143.991302 27.0 201.996704 10.0 220.007401 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323414 PEPMASS=434.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 175.0648 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323414 SCANS=1875 78.9562 32.0 96.969299 209.0 130.050705 23.0 138.979904 32.0 168.988602 32.0 174.041 171.0 198.998703 61.0 241.011902 20.0 259.022308 999.0 336.027496 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323415 PEPMASS=451.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 192.0238 Da; putative annotation: N/A; putative formula: C4H9N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323415 SCANS=1876 78.957901 33.0 96.965302 99.0 138.980194 22.0 168.987793 24.0 191.019699 152.0 259.017609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323416 PEPMASS=489.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 230.055 Da; putative annotation: N/A; putative formula: C9H14N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323416 SCANS=1877 78.962898 12.0 96.971397 408.0 138.985504 32.0 168.9953 70.0 229.017395 245.0 259.031586 999.0 312.943115 96.0 489.032715 30.0 489.048401 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323417 PEPMASS=533.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 274.0765 Da; putative annotation: N/A; putative formula: C15H15O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323417 SCANS=1878 78.9589 10.0 96.969498 73.0 110.987503 33.0 138.977997 19.0 168.989899 19.0 199.001404 24.0 199.023499 18.0 259.022614 471.0 273.039307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323418 PEPMASS=409.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 216.0246 Da; putative annotation: N/A; putative formula: C6H11N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_C:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323418 SCANS=1879 59.012402 325.0 71.012398 171.0 72.9916 436.0 73.028 98.0 85.028099 133.0 89.023003 147.0 94.978996 10.0 95.012497 38.0 99.007301 18.0 101.023003 171.0 103.002296 206.0 113.023102 576.0 119.015701 130.0 120.015701 29.0 121.012398 23.0 129.018204 48.0 131.033798 180.0 133.013199 100.0 153.016006 23.0 154.994797 57.0 157.013107 46.0 163.024002 43.0 175.024094 85.0 193.034698 999.0 194.037994 18.0 215.016907 42.0 228.983307 29.0 372.262085 41.0 390.27301 395.0 391.272186 141.0 408.283386 121.0 409.282013 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323419 PEPMASS=506.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 165.0783 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323419 SCANS=1880 59.012402 196.0 68.479103 13.0 71.012299 160.0 87.007301 21.0 89.022903 448.0 95.012199 15.0 96.958801 25.0 101.022903 152.0 113.023003 143.0 116.927101 119.0 119.0336 216.0 131.033798 38.0 143.033707 73.0 147.0439 90.0 149.044403 32.0 161.044098 83.0 164.037598 33.0 164.070496 999.0 179.054993 274.0 341.108398 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323420 PEPMASS=448.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 244.068 Da; putative annotation: N/A; putative formula: C21H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323420 SCANS=1881 72.997498 14.0 116.051697 13.0 126.055801 13.0 128.052002 30.0 130.064896 35.0 142.066895 102.0 158.060699 301.0 186.057007 160.0 200.059494 20.0 204.066101 999.0 231.081497 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323421 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323421 SCANS=1882 54.053699 100.0 59.013199 416.0 62.964298 95.0 64.261597 122.0 67.510498 119.0 71.013298 455.0 72.099701 93.0 74.185204 103.0 81.417198 98.0 88.027702 102.0 89.024002 999.0 93.3032 108.0 101.0242 268.0 113.024498 225.0 119.0186 107.0 119.034798 199.0 161.046005 164.0 168.148407 126.0 174.955902 265.0 179.056503 114.0 189.479706 136.0 192.116898 108.0 217.090607 115.0 243.199707 111.0 311.767395 124.0 341.109985 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323422 PEPMASS=361.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 166.0478 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323422 SCANS=1883 59.0131 24.0 68.049896 12.0 71.013199 15.0 75.008202 91.0 78.958603 37.0 85.029099 12.0 87.008301 18.0 88.040001 999.0 89.024002 23.0 89.043404 15.0 96.969398 13.0 99.008499 25.0 101.0242 58.0 110.985199 83.0 129.019302 84.0 130.050797 91.0 147.029694 15.0 152.995697 90.0 159.0298 51.0 160.061401 239.0 165.040298 278.0 166.043701 19.0 172.061401 20.0 177.040298 16.0 190.072006 21.0 195.050903 693.0 196.054199 64.0 202.072006 19.0 250.092896 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323423 PEPMASS=583.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-glucoside (delta mass: 120.0217 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323423 SCANS=1884 173.534302 46.0 173.553299 25.0 178.998199 19.0 255.029099 15.0 271.023987 25.0 285.040009 36.0 297.060913 30.0 300.0271 202.0 301.034698 565.0 302.038788 32.0 343.045593 15.0 445.077209 34.0 447.092804 19.0 463.087585 999.0 464.09021 77.0 537.16333 43.0 537.315613 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323424 PEPMASS=881.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of avicularin (delta mass: 448.1013 Da; putative annotation: N/A; putative formula: C22H24O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323424 SCANS=1885 148.748703 14.0 151.002701 27.0 173.541794 22.0 178.997803 29.0 255.029007 40.0 271.023987 55.0 284.031586 49.0 285.038208 13.0 299.995697 28.0 300.026703 663.0 301.034088 633.0 302.038696 32.0 315.013702 83.0 433.076385 999.0 434.079803 75.0 447.053986 83.0 447.096313 54.0 448.060089 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323425 PEPMASS=343.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.2405 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323425 SCANS=1886 59.013302 826.0 68.994904 77.0 71.0131 760.0 72.9925 89.0 75.0084 239.0 85.029602 92.0 89.024101 999.0 97.065697 68.0 101.0242 344.0 112.985802 102.0 113.025002 346.0 115.076202 203.0 119.034798 64.0 125.097099 423.0 137.098007 65.0 141.091904 202.0 142.992996 64.0 143.035095 65.0 146.988403 71.0 151.113098 65.0 153.091705 260.0 155.107498 87.0 169.085602 58.0 171.103302 528.0 179.057602 200.0 181.072205 98.0 183.102005 155.0 192.988998 171.0 201.112595 472.0 209.118896 95.0 210.998795 60.0 213.113495 277.0 214.993896 88.0 234.998901 80.0 242.987793 75.0 252.986694 59.0 262.995605 95.0 263.206085 75.0 283.002106 225.0 299.224701 251.0 302.981812 412.0 303.989288 68.0 307.161011 62.0 307.190002 532.0 322.990906 366.0 325.203308 72.0 342.98349 274.0 343.121094 313.0 343.212585 575.0 343.254791 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323426 PEPMASS=517.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 268.2042 Da; putative annotation: N/A; putative formula: C16H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323426 SCANS=1887 86.023697 127.0 88.0392 14.0 102.984901 17.0 120.011497 171.0 127.0504 23.0 127.0868 130.0 128.034393 999.0 153.066101 80.0 171.076904 494.0 179.0457 20.0 197.056107 10.0 213.033401 17.0 215.067093 38.0 231.044495 78.0 249.055099 266.0 267.197113 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323427 PEPMASS=609.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 310.1183 Da; putative annotation: N/A; putative formula: C12H23O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_RA6_01_2968:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323427 SCANS=1888 196.089294 17.0 211.112595 32.0 227.103806 11.0 237.091095 14.0 240.080994 93.0 243.072098 39.0 255.101807 281.0 271.09079 11.0 299.093811 999.0 300.093811 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323428 PEPMASS=611.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 306.1542 Da; putative annotation: N/A; putative formula: C11H22N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_RA9_01_2971:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323428 SCANS=1889 114.263901 23.0 134.031799 19.0 144.187698 18.0 148.049103 38.0 149.059494 152.0 190.056396 41.0 204.063004 28.0 263.14151 23.0 289.1185 31.0 290.129486 17.0 305.151703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323429 PEPMASS=1051.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 710.4262 Da; putative annotation: N/A; putative formula: C40H62N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3115:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323429 SCANS=1890 207.176193 38.0 235.207108 13.0 249.187302 49.0 251.166794 135.0 279.197113 46.0 297.209106 18.0 311.184113 17.0 320.997589 12.0 323.187714 26.0 339.182007 75.0 340.184509 23.0 341.199097 999.0 342.2034 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323430 PEPMASS=711.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ilicicolin B (delta mass: 356.2308 Da; putative annotation: N/A; putative formula: C18H32N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_BE7_01_3273:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323430 SCANS=1891 84.880699 13.0 163.041 65.0 164.046906 10.0 175.038498 16.0 203.073196 20.0 217.087799 22.0 218.098694 12.0 355.228699 999.0 356.229004 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323431 PEPMASS=473.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.0818 Da; putative annotation: N/A; putative formula: C10H19O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323431 SCANS=1892 57.034302 10.0 59.013599 47.0 71.013702 69.0 72.992996 109.0 75.008698 11.0 85.029404 154.0 89.024399 51.0 95.013802 45.0 99.008499 15.0 101.0243 19.0 103.0037 41.0 113.024399 999.0 115.003601 38.0 129.019501 12.0 131.035202 43.0 133.014297 129.0 154.996201 24.0 157.014297 25.0 158.037399 41.0 169.066299 18.0 170.0737 11.0 173.060699 35.0 175.024704 324.0 175.076096 25.0 185.097 47.0 193.035294 125.0 202.064102 13.0 215.017395 18.0 229.0867 29.0 297.076294 11.0 297.207703 11.0 405.1185 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323432 PEPMASS=437.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 112.0045 Da; putative annotation: N/A; putative formula: CHN6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_83.83:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323432 SCANS=1893 119.047699 12.0 183.011505 155.0 184.018402 25.0 197.026306 137.0 198.035294 23.0 324.178406 11.0 325.183411 999.0 326.183502 14.0 339.20639 12.0 353.202087 24.0 355.192596 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323433 PEPMASS=268.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 89.0456 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323433 SCANS=1894 59.012402 286.0 59.015701 16.0 71.012299 158.0 78.957497 88.0 80.778099 11.0 80.9636 135.0 85.028099 15.0 86.023201 22.0 87.007103 18.0 88.038803 999.0 89.022797 319.0 96.0075 12.0 96.967903 32.0 100.038696 21.0 101.022697 89.0 113.022903 73.0 113.031799 12.0 113.9095 10.0 119.033203 114.0 124.005501 95.0 131.033096 16.0 142.049103 14.0 143.033203 23.0 148.908295 10.0 149.026306 29.0 161.0439 19.0 167.036499 77.0 171.004395 169.0 178.016602 25.0 179.054092 89.0 268.013885 11.0 268.050293 89.0 268.084991 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323434 PEPMASS=336.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 161.0478 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060121:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323434 SCANS=1895 85.029503 101.0 95.013802 72.0 103.0037 34.0 113.024399 999.0 131.449203 17.0 131.470093 15.0 131.478195 28.0 131.486801 23.0 131.492706 30.0 131.497696 20.0 131.500702 14.0 131.505707 15.0 131.512497 16.0 131.532394 11.0 145.061005 11.0 157.013901 17.0 160.040207 837.0 175.024597 956.0 217.093399 19.0 245.091904 19.0 263.102692 20.0 292.130493 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323435 PEPMASS=212.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylpyrrole-2,4-dicarboxylic Acid (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323435 SCANS=1896 80.050697 349.0 81.054001 10.0 94.0299 17.0 124.040604 999.0 125.043999 33.0 125.060898 30.0 168.030502 544.0 168.065506 16.0 169.033997 25.0 169.087494 11.0 212.020599 132.0 212.058502 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323436 PEPMASS=420.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 97.9748 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323436 SCANS=1897 78.959999 98.0 96.967499 140.0 138.985703 41.0 210.998596 34.0 279.042694 48.0 322.043213 999.0 420.121185 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323437 PEPMASS=456.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Roquefortine C (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323437 SCANS=1898 150.053406 12.0 176.0327 13.0 177.040802 42.0 189.041107 106.0 190.048798 526.0 191.056702 28.0 203.056793 49.0 318.100494 17.0 388.177887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323438 PEPMASS=450.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323438 SCANS=1899 92.025597 15.0 92.049301 46.0 96.044098 26.0 121.028397 11.0 122.023499 112.0 136.039307 157.0 146.060104 25.0 151.026505 145.0 162.018799 11.0 163.0504 64.0 165.029602 10.0 166.013504 27.0 187.050903 16.0 191.046097 14.0 191.082001 81.0 215.082397 21.0 217.025497 28.0 219.077301 769.0 241.061707 94.0 245.056702 110.0 263.06601 12.0 291.114594 10.0 338.115204 47.0 382.104797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323439 PEPMASS=719.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 378.0936 Da; putative annotation: N/A; putative formula: C23H22O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323439 SCANS=1900 57.809601 12.0 59.012199 45.0 63.018101 13.0 71.012199 56.0 83.750504 11.0 88.682404 14.0 89.022697 151.0 96.958702 36.0 101.022797 40.0 103.535202 13.0 109.010696 15.0 113.0233 40.0 119.033302 73.0 131.033401 16.0 143.033798 24.0 156.980896 19.0 161.044403 30.0 179.055298 113.0 197.021606 19.0 200.159393 13.0 215.031693 121.0 315.009094 15.0 341.065704 22.0 341.108612 818.0 377.085297 999.0 590.998291 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323440 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.0831 Da; putative annotation: N/A; putative formula: C4H13N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC1:scan:5531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323440 SCANS=1901 55.0173 10.0 57.0331 82.0 59.012402 33.0 71.012299 34.0 72.991402 16.0 75.007103 13.0 83.012299 11.0 84.019997 41.0 85.028 999.0 89.022797 10.0 92.109802 12.0 103.002197 19.0 111.0075 19.0 119.049004 22.0 129.018097 88.0 133.013199 24.0 147.028595 59.0 163.039093 34.0 191.018997 262.0 193.049805 17.0 209.029694 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323441 PEPMASS=418.916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',4',6'-Trihydroxydihydrochalcone (delta mass: 161.834 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:20244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323441 SCANS=1902 81.033096 26.0 83.012604 12.0 122.035896 22.0 125.023102 75.0 151.002396 17.0 169.064499 11.0 171.080597 18.0 173.059906 28.0 195.0811 21.0 213.0914 130.0 214.095505 14.0 239.070999 55.0 257.081787 999.0 258.085205 126.0 419.135712 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323442 PEPMASS=395.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 228.8734 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:8891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323442 SCANS=1903 61.9869 529.0 61.9902 15.0 81.033203 20.0 83.012398 17.0 102.947304 32.0 112.984398 15.0 123.0438 218.0 125.022903 49.0 146.937302 39.0 146.959106 35.0 163.950104 80.0 167.033905 999.0 174.9552 68.0 177.966293 14.0 190.927994 30.0 191.945404 606.0 191.9711 11.0 209.0439 11.0 259.933502 70.0 329.087708 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323443 PEPMASS=555.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 278.1542 Da; putative annotation: N/A; putative formula: C9H24N6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:10701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323443 SCANS=1904 56.631401 10.0 61.236698 12.0 61.8363 11.0 95.286499 12.0 107.050201 34.0 121.029404 191.0 127.112801 322.0 129.128494 26.0 134.037292 764.0 135.044998 50.0 147.008896 73.0 165.019394 19.0 205.160004 44.0 233.155701 107.0 237.1763 12.0 250.461502 11.0 277.145599 999.0 306.531891 12.0 394.266296 16.0 492.136902 12.0 555.4505 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323444 PEPMASS=619.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 278.1884 Da; putative annotation: N/A; putative formula: C17H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323444 SCANS=1905 50.183498 71.0 51.1049 68.0 52.815701 72.0 54.661098 68.0 57.740002 78.0 58.2799 74.0 58.442299 81.0 59.0131 406.0 59.289398 88.0 59.512402 75.0 59.843601 78.0 62.155602 79.0 67.659599 77.0 71.013298 311.0 73.028801 98.0 76.1754 84.0 81.553802 79.0 83.563599 87.0 87.0084 518.0 89.024101 496.0 99.008598 117.0 101.0243 355.0 112.985703 159.0 113.024498 248.0 119.034798 109.0 143.034805 196.0 154.448593 95.0 161.045593 216.0 169.013702 115.0 179.056396 142.0 191.861206 93.0 195.840897 97.0 213.407501 112.0 243.211807 99.0 249.186005 999.0 250.189804 192.0 263.202087 125.0 291.197113 133.0 295.227692 156.0 341.109314 339.0 344.671509 88.0 438.817688 97.0 507.212189 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323445 PEPMASS=629.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 302.0418 Da; putative annotation: N/A; putative formula: C9H11N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323445 SCANS=1906 57.033699 10.0 71.013298 18.0 83.049797 131.0 91.9123 12.0 109.029503 68.0 109.1091 10.0 112.985397 19.0 121.029404 167.0 122.0326 15.0 128.037292 10.0 147.045105 28.0 150.196793 10.0 151.003601 37.0 151.680099 12.0 169.014206 13.0 179.071106 28.0 182.858093 10.0 205.086807 521.0 206.090103 85.0 213.055695 81.0 214.058899 14.0 217.086502 13.0 300.998993 37.0 301.0354 57.0 302.039307 15.0 313.106995 14.0 325.776489 11.0 326.94101 12.0 327.108398 13.0 327.123505 999.0 328.127014 220.0 329.128815 13.0 375.638092 11.0 442.747711 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323446 PEPMASS=637.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 296.1892 Da; putative annotation: N/A; putative formula: C19H24N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:13222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323446 SCANS=1907 56.627602 164.0 59.013199 490.0 62.246399 148.0 62.784901 140.0 66.312798 135.0 68.906403 140.0 69.198601 181.0 71.013298 307.0 78.470901 170.0 80.910698 154.0 84.050598 152.0 89.024002 810.0 101.0242 705.0 105.147697 166.0 109.449203 184.0 112.985703 300.0 113.0242 378.0 119.034897 257.0 125.684998 200.0 129.361206 171.0 133.533096 187.0 173.118195 203.0 179.056305 265.0 196.575607 173.0 225.112 170.0 235.029099 227.0 244.002304 229.0 277.217285 999.0 278.221191 249.0 293.212799 243.0 301.883087 187.0 341.109192 299.0 424.955994 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323447 PEPMASS=925.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aspergamide A (delta mass: 463.2407 Da; putative annotation: N/A; putative formula: C26H33N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_GC3_01_8414:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323447 SCANS=1908 131.033798 13.0 160.036102 15.0 163.049698 15.0 165.065598 21.0 186.053894 15.0 200.071304 38.0 201.074799 12.0 211.045898 13.0 214.050797 26.0 214.086502 17.0 228.063705 29.0 229.071503 44.0 230.082794 12.0 239.050003 11.0 242.079697 15.0 282.115295 30.0 334.08371 13.0 351.142792 10.0 376.127502 25.0 378.114807 10.0 380.162109 72.0 382.115509 10.0 393.133514 15.0 394.147308 27.0 418.213104 17.0 434.213806 11.0 444.191986 73.0 445.201599 19.0 462.203308 999.0 463.205902 148.0 923.466675 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323448 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 95.9974 Da; putative annotation: N/A; putative formula: C3N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323448 SCANS=1909 74.0243 15.0 75.008301 66.0 78.958603 441.0 85.029099 17.0 94.980598 75.0 96.9599 34.0 96.969299 14.0 99.008598 10.0 110.985298 999.0 111.988503 12.0 129.019394 68.0 142.014297 17.0 147.029907 11.0 165.040405 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323449 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D10_Hand_swab_Tomato:scan:61 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323449 SCANS=1910 51.025799 18.0 54.6241 15.0 59.013302 190.0 68.146103 17.0 69.702103 16.0 71.0131 163.0 73.028603 37.0 75.008499 999.0 87.008499 686.0 89.024399 373.0 91.028603 29.0 96.959702 90.0 101.024597 200.0 101.745796 19.0 105.019997 187.0 113.024696 82.0 119.034897 82.0 128.035995 24.0 143.035202 30.0 161.046402 138.0 179.055695 162.0 220.082001 19.0 221.067001 67.0 317.194092 20.0 341.110687 132.0 371.120697 39.0 394.680298 24.0 399.158203 21.0 414.152008 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323450 PEPMASS=504.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D1:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323450 SCANS=1911 55.0182 19.0 59.013199 111.0 71.013397 119.0 73.029099 47.0 83.013496 38.0 85.029099 63.0 89.024002 51.0 91.917702 13.0 95.013702 17.0 99.008797 24.0 101.024399 166.0 101.030899 17.0 104.7827 12.0 111.008904 18.0 113.024597 78.0 119.035103 16.0 204.809601 11.0 285.165192 10.0 299.165405 999.0 341.511108 10.0 461.218201 992.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323451 PEPMASS=376.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 35.5011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000796:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323451 SCANS=1912 59.012402 33.0 65.972603 13.0 65.974701 44.0 71.012398 15.0 89.023201 80.0 101.022903 28.0 113.023399 19.0 119.033997 36.0 161.044495 30.0 179.055603 151.0 197.020905 31.0 212.839493 16.0 215.032593 186.0 341.10849 999.0 377.087097 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323452 PEPMASS=632.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 453.3606 Da; putative annotation: N/A; putative formula: C30H47NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G1:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323452 SCANS=1913 59.0131 734.0 71.013199 703.0 74.269798 156.0 74.601501 176.0 89.0242 999.0 89.028702 197.0 101.024498 441.0 104.748703 169.0 113.0252 272.0 119.034897 379.0 120.761002 185.0 155.518997 164.0 179.057098 288.0 190.741501 171.0 256.21109 163.0 277.748413 186.0 297.538086 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323453 PEPMASS=631.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 316.1674 Da; putative annotation: N/A; putative formula: C19H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323453 SCANS=1914 67.440002 11.0 121.576401 13.0 127.762802 12.0 147.081894 22.0 149.061096 66.0 168.303696 11.0 219.571198 12.0 219.659302 12.0 292.212311 12.0 315.1604 999.0 630.64447 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323454 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 138.0317 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323454 SCANS=1915 75.835999 21.0 82.209396 23.0 83.4655 22.0 83.974602 22.0 85.029404 107.0 85.548302 20.0 85.717796 21.0 86.834602 23.0 87.475502 23.0 94.021004 24.0 94.783401 24.0 95.013901 137.0 96.510696 20.0 98.6436 24.0 101.9431 21.0 104.779701 20.0 105.232101 21.0 113.024399 999.0 116.509697 24.0 130.760895 20.0 131.446701 21.0 131.476501 60.0 131.485596 44.0 131.494705 40.0 131.499496 63.0 131.506897 70.0 131.511093 71.0 131.519302 48.0 131.530701 45.0 131.540405 31.0 137.0242 34.0 163.965607 25.0 164.835403 23.0 175.024597 587.0 176.647598 24.0 185.920807 23.0 190.492905 20.0 196.698898 26.0 198.595993 27.0 209.156601 26.0 228.138 22.0 233.092804 25.0 269.05899 53.0 281.077515 55.0 292.468506 24.0 295.046204 44.0 295.128815 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323455 PEPMASS=352.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 140.0464 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:5357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323455 SCANS=1916 79.9571 265.0 80.964897 264.0 116.928398 444.0 132.045502 84.0 212.002899 999.0 220.028198 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323456 PEPMASS=707.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 113.9964 Da; putative annotation: N/A; putative formula: C5H-2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323456 SCANS=1917 82.900299 23.0 101.024399 32.0 112.983902 165.0 113.0215 41.0 163.042496 47.0 292.866089 41.0 299.166809 199.0 321.144592 54.0 328.646515 35.0 443.198486 48.0 461.183289 43.0 461.213898 139.0 465.176514 56.0 483.205292 327.0 501.8237 19.0 593.258179 999.0 594.248718 23.0 596.065613 32.0 615.243774 795.0 616.248108 115.0 642.299194 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323457 PEPMASS=373.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 198.0139 Da; putative annotation: N/A; putative formula: C12H6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:3851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323457 SCANS=1918 59.013199 18.0 71.013397 57.0 72.992699 11.0 87.008598 41.0 115.003601 246.0 175.024704 999.0 313.016602 20.0 373.038788 263.0 373.14801 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323458 PEPMASS=677.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rutin - 40.0 eV (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D6_Tomato:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323458 SCANS=1919 107.013603 19.0 121.029404 21.0 151.003998 126.0 163.004395 15.0 169.014694 14.0 175.097397 59.0 178.998505 71.0 227.033798 11.0 243.030304 34.0 254.023193 17.0 255.029404 161.0 271.027405 288.0 272.032501 18.0 273.039795 15.0 283.024597 10.0 300.026611 999.0 301.034698 388.0 323.018188 21.0 609.149719 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323459 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyltyramine (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_35b_NEG:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323459 SCANS=1920 58.024101 17.0 58.028801 744.0 70.028801 347.0 70.033203 13.0 72.008102 78.0 79.956497 15.0 86.023399 13.0 101.038498 10.0 104.049797 11.0 132.044601 10.0 148.076004 20.0 160.076202 15.0 161.060501 57.0 176.017303 11.0 176.069595 38.0 176.1073 321.0 178.086807 999.0 219.374695 41.0 219.8452 12.0 219.949097 11.0 220.007904 11.0 220.061493 22.0 220.078506 10.0 220.097595 531.0 220.137497 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323460 PEPMASS=666.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 487.3661 Da; putative annotation: N/A; putative formula: C30H49NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A6:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323460 SCANS=1921 59.013199 558.0 61.519001 114.0 63.2691 104.0 63.732201 117.0 70.337196 125.0 71.013397 516.0 89.024101 999.0 91.915604 151.0 95.2883 154.0 101.0242 234.0 102.016403 126.0 113.024696 277.0 119.035301 228.0 128.144806 152.0 179.056702 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323461 PEPMASS=410.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 106.0274 Da; putative annotation: N/A; putative formula: C4H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3B:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323461 SCANS=1922 105.019096 11.0 110.035599 999.0 110.039803 24.0 110.042 22.0 192.990295 11.0 304.033813 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323462 PEPMASS=1025.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 684.2322 Da; putative annotation: N/A; putative formula: C19H52N12O-1P4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A2_728:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323462 SCANS=1923 54.0303 18.0 55.639 15.0 59.012901 501.0 63.2164 16.0 71.013 288.0 71.3759 16.0 73.028801 17.0 73.117699 17.0 73.573303 18.0 75.982201 16.0 79.8992 18.0 80.188904 19.0 85.029099 41.0 87.0084 29.0 89.024002 405.0 89.077202 17.0 101.024101 122.0 113.024399 126.0 119.034897 142.0 125.024803 20.0 131.035004 33.0 143.035507 32.0 161.045303 51.0 179.056 112.0 200.845398 21.0 341.108887 999.0 341.151306 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323463 PEPMASS=401.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 222.0734 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E6_274:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323463 SCANS=1924 50.133801 126.0 56.212002 139.0 59.0131 563.0 59.429401 126.0 61.845001 140.0 71.013298 455.0 76.417 177.0 79.697601 140.0 84.677399 150.0 89.024101 999.0 100.9804 144.0 101.024101 245.0 103.144897 174.0 107.484901 170.0 113.024597 249.0 179.056107 332.0 200.530807 177.0 212.047394 192.0 225.566299 165.0 254.459305 170.0 306.375305 222.0 319.063507 175.0 341.109314 603.0 393.850586 187.0 395.736389 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323464 PEPMASS=737.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 380.2919 Da; putative annotation: N/A; putative formula: C23H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:4677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323464 SCANS=1925 179.108704 61.0 245.155594 74.0 255.233398 13.0 271.13559 29.0 277.218506 48.0 278.222198 34.0 279.234497 53.0 280.23819 34.0 289.145508 43.0 311.202698 66.0 313.218994 114.0 339.197906 223.0 357.208588 999.0 737.409119 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323465 PEPMASS=592.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 251.1268 Da; putative annotation: N/A; putative formula: C12H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323465 SCANS=1926 51.429798 143.0 58.512001 145.0 59.014 999.0 66.175499 139.0 71.014099 411.0 85.294197 136.0 89.024399 976.0 98.716904 146.0 101.025101 374.0 113.025002 351.0 119.035599 320.0 129.915604 184.0 162.136993 192.0 185.962997 246.0 187.113693 435.0 188.117004 212.0 205.124893 532.0 206.128006 539.0 226.430893 160.0 249.114395 408.0 250.117599 481.0 308.029907 310.0 309.040894 427.0 310.046204 166.0 327.053192 461.0 357.061188 229.0 429.083099 179.0 430.18161 252.0 438.101807 178.0 489.053986 290.0 503.295685 185.0 592.134521 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323466 PEPMASS=715.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 358.3092 Da; putative annotation: N/A; putative formula: C22H38N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:6157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323466 SCANS=1927 179.108597 73.0 191.1082 10.0 245.155807 71.0 255.2341 40.0 256.237305 29.0 271.13501 30.0 279.233795 102.0 280.23761 83.0 289.146088 41.0 295.207886 15.0 311.203094 85.0 313.218292 126.0 339.197601 293.0 357.208313 999.0 653.42511 11.0 715.514404 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323467 PEPMASS=776.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 518.0736 Da; putative annotation: N/A; putative formula: C23H23N2O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323467 SCANS=1928 96.959801 39.0 138.970306 53.0 168.981003 15.0 173.460495 20.0 198.991501 295.0 240.018295 11.0 258.028595 999.0 337.985504 27.0 517.06488 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323468 PEPMASS=792.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 613.4939 Da; putative annotation: N/A; putative formula: C37H59N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323468 SCANS=1929 59.012199 533.0 66.2342 199.0 66.3041 161.0 70.533096 148.0 71.012299 484.0 89.022903 999.0 101.023102 335.0 113.022903 219.0 119.033798 308.0 125.0961 182.0 179.057007 279.0 194.353607 203.0 315.461487 212.0 349.351105 205.0 365.378204 361.0 438.617401 208.0 466.42569 420.0 590.467285 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323469 PEPMASS=923.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 462.2264 Da; putative annotation: N/A; putative formula: C26H38O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097141_n:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323469 SCANS=1930 59.012402 166.0 69.033203 77.0 71.012398 60.0 73.028 35.0 83.012497 24.0 85.027802 47.0 89.022903 31.0 95.048798 171.0 96.052399 14.0 101.023102 109.0 110.496803 10.0 111.007896 17.0 113.022797 51.0 119.033401 18.0 119.049004 23.0 121.028099 11.0 121.064598 89.0 147.080597 30.0 173.096207 19.0 299.165497 876.0 461.218903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323470 PEPMASS=525.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 219.09 Da; putative annotation: N/A; putative formula: C5H13N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_1:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323470 SCANS=1931 70.427299 138.0 74.023399 94.0 86.022903 50.0 87.353401 33.0 99.055603 70.0 128.034607 658.0 143.044693 999.0 146.044403 80.0 153.065994 44.0 160.005997 393.0 167.044998 50.0 177.032898 157.0 179.044998 342.0 183.152405 39.0 185.054993 50.0 197.055695 116.0 210.089096 373.0 230.297302 43.0 248.111496 47.0 254.077499 592.0 272.087097 637.0 273.090607 60.0 288.066406 143.0 306.078308 808.0 307.081787 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323471 PEPMASS=406.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_2:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323471 SCANS=1932 69.993698 16.0 78.957397 563.0 80.961899 14.0 96.9683 168.0 111.018501 12.0 134.046494 56.0 150.978806 23.0 158.924698 14.0 192.989899 20.0 211.002106 69.0 346.054108 999.0 347.0578 281.0 348.059601 71.0 368.040894 25.0 406.014496 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323472 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside C (delta mass: 4.3809 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S067:scan:10007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323472 SCANS=1933 113.020103 89.0 134.0513 64.0 175.020706 73.0 178.048798 295.0 255.136993 133.0 275.099609 343.0 276.132904 137.0 277.100891 46.0 347.066986 207.0 453.118713 999.0 455.067108 178.0 455.142487 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323473 PEPMASS=258.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323473 SCANS=1934 58.0299 205.0 79.957397 88.0 80.965202 66.0 88.040497 20.0 106.042603 22.0 130.087097 14.0 178.087402 940.0 216.107101 23.0 258.044312 999.0 258.117401 29.0 258.146606 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323474 PEPMASS=425.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 68.0859 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8231:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323474 SCANS=1935 142.086594 72.0 174.737198 58.0 206.174301 81.0 227.145905 72.0 270.992096 31.0 299.126709 68.0 303.19989 47.0 327.127014 253.0 342.1474 260.0 357.172913 999.0 361.015503 88.0 361.060303 43.0 381.232391 56.0 421.43811 25.0 424.681305 48.0 425.164612 48.0 425.242615 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323475 PEPMASS=1022.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 294.1785 Da; putative annotation: N/A; putative formula: C12H26N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_35_NEG_fotoquimica_escuro_controle3_30minTPP:scan:4009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323475 SCANS=1936 281.250092 475.0 282.250214 50.0 446.303192 48.0 446.322693 20.0 464.300598 31.0 464.318207 23.0 465.318298 15.0 728.556824 999.0 728.645996 61.0 729.552307 185.0 729.588074 29.0 872.52301 113.0 872.576172 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323476 PEPMASS=335.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sebacic acid - 40.0 eV (delta mass: 134.058 Da; putative annotation: N/A; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323476 SCANS=1937 57.033199 35.0 69.448303 24.0 111.080101 22.0 137.095795 10.0 139.111496 466.0 151.059799 13.0 183.101593 174.0 201.112396 999.0 335.171814 280.0 335.208801 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323477 PEPMASS=331.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU051452 Hydrochlorothiazide|6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_147:scan:2498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323477 SCANS=1938 50.0112 18.0 50.088699 23.0 50.0909 26.0 52.375099 19.0 53.020901 21.0 70.4049 21.0 70.528999 19.0 77.965302 126.0 87.702301 20.0 104.326698 18.0 136.894394 25.0 137.892502 47.0 139.908203 32.0 160.237198 23.0 204.9841 715.0 216.983704 28.0 231.995102 61.0 268.946014 882.0 295.956909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323478 PEPMASS=388.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 47.0011 Da; putative annotation: N/A; putative formula: HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:1899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323478 SCANS=1939 59.012402 151.0 61.9869 15.0 71.012299 52.0 87.007401 12.0 89.022903 168.0 101.023102 61.0 113.022797 50.0 119.033501 94.0 141.016098 27.0 142.018799 30.0 143.033905 44.0 149.044495 12.0 161.0448 56.0 179.055695 321.0 180.058701 20.0 279.232788 22.0 280.237305 88.0 283.265289 225.0 284.246704 14.0 284.267212 207.0 327.231995 18.0 328.236603 35.0 328.287292 15.0 341.108185 999.0 342.111206 161.0 388.156189 107.0 388.253601 92.0 388.301514 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323479 PEPMASS=609.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 305.0425 Da; putative annotation: N/A; putative formula: C18H12NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3B:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323479 SCANS=1940 67.0299 12.0 110.0355 999.0 110.039703 21.0 110.041397 22.0 110.043999 10.0 173.457901 17.0 192.990494 13.0 304.033691 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323480 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323480 SCANS=1941 50.949402 183.0 55.891399 205.0 59.0131 827.0 65.896896 180.0 66.416496 161.0 71.013298 929.0 84.011902 183.0 85.028999 202.0 87.008904 218.0 89.0243 544.0 92.039497 281.0 92.044601 428.0 92.954697 182.0 97.476997 190.0 101.021797 484.0 113.015404 212.0 115.262604 206.0 116.059998 999.0 118.950897 378.0 119.0196 427.0 127.060997 265.0 139.684494 216.0 143.948196 343.0 146.948105 526.0 155.069702 628.0 171.945206 312.0 179.046204 278.0 200.933899 218.0 221.061005 886.0 255.132599 338.0 257.029785 291.0 332.966492 265.0 341.108612 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323481 PEPMASS=379.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 35.9617 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_73_Pool_Hilic_neg-Pool:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323481 SCANS=1942 89.022598 74.0 101.027702 83.0 113.0261 12.0 115.003098 25.0 119.032501 73.0 119.041496 26.0 143.0354 28.0 147.028107 19.0 161.045105 40.0 161.053299 20.0 179.056198 189.0 202.074997 56.0 203.088501 56.0 258.962585 25.0 283.26709 999.0 341.112091 181.0 343.126892 708.0 379.075897 23.0 379.098297 408.0 379.174591 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323482 PEPMASS=353.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 180.0629 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:4800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323482 SCANS=1943 73.028999 53.0 83.049797 15.0 93.034401 112.0 99.008698 26.0 99.045097 14.0 111.045197 65.0 129.019196 13.0 137.024399 53.0 143.035202 13.0 155.035095 51.0 173.045395 999.0 191.056107 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323483 PEPMASS=242.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 68.9905 Da; putative annotation: N/A; putative formula: CN3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323483 SCANS=1944 71.0131 12.0 73.028801 155.0 74.032097 12.0 81.033897 15.0 83.049599 50.0 85.0289 29.0 91.913002 11.0 93.034203 472.0 94.037498 75.0 99.008499 87.0 99.0448 58.0 109.029099 14.0 110.024597 26.0 111.044998 317.0 112.048401 45.0 125.024002 21.0 129.019104 38.0 137.0242 139.0 138.027695 25.0 143.034805 54.0 144.038193 14.0 153.019196 41.0 154.022202 11.0 155.034897 161.0 156.038193 35.0 169.013901 23.0 173.045303 999.0 174.048599 181.0 175.049896 30.0 200.056305 14.0 241.032806 74.0 242.036194 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323484 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 314.2437 Da; putative annotation: N/A; putative formula: C22H34O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Lip_Neg:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323484 SCANS=1945 144.0448 180.0 159.031799 44.0 170.060394 140.0 173.4039 12.0 214.158905 17.0 240.138107 124.0 241.145798 42.0 258.14859 999.0 259.151886 18.0 260.154785 10.0 273.135712 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323485 PEPMASS=631.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 360.136 Da; putative annotation: N/A; putative formula: C23H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run628:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323485 SCANS=1946 112.985703 19.0 124.016602 45.0 139.0401 22.0 147.921799 11.0 152.011505 326.0 165.019394 38.0 173.060898 29.0 202.078796 106.0 202.095993 27.0 202.100693 14.0 210.068604 38.0 212.048004 20.0 238.063599 132.0 253.087097 125.0 256.074188 50.0 271.097595 999.0 271.113098 11.0 290.9487 11.0 359.128906 31.0 631.234497 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323486 PEPMASS=358.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 179.8171 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-2-E037_IR002_337:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323486 SCANS=1947 58.004299 52.0 59.012199 999.0 71.012199 932.0 73.027603 18.0 78.917198 278.0 80.9151 579.0 83.012398 18.0 85.027802 76.0 87.007202 55.0 89.022697 738.0 95.0121 47.0 101.022797 247.0 113.022903 270.0 119.0336 37.0 131.0336 49.0 143.033707 149.0 149.0439 16.0 160.841599 90.0 161.044296 65.0 162.839493 46.0 179.054993 256.0 218.895706 81.0 220.893295 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323487 PEPMASS=275.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Blank007:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323487 SCANS=1948 53.9193 15.0 55.918201 14.0 59.333599 16.0 61.634399 15.0 61.987099 40.0 77.617599 19.0 78.104797 16.0 79.9561 17.0 85.028198 77.0 87.0075 154.0 97.292702 12.0 111.0075 675.0 111.079697 16.0 112.010597 23.0 112.984299 67.0 129.018005 43.0 153.873901 15.0 163.927795 34.0 173.008194 44.0 186.021393 47.0 191.018906 999.0 191.033401 22.0 192.0224 23.0 192.9879 21.0 198.525101 15.0 204.050598 15.0 207.917801 25.0 224.4664 15.0 227.841003 15.0 230.011795 26.0 231.915405 31.0 245.077301 15.0 248.023102 33.0 275.167786 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323488 PEPMASS=667.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.3495 Da; putative annotation: N/A; putative formula: C24H49N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096951_n:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323488 SCANS=1949 56.179001 114.0 59.012402 605.0 65.391899 118.0 66.654198 107.0 71.012199 507.0 87.007301 127.0 89.022903 999.0 92.529198 127.0 101.022797 356.0 112.151703 133.0 113.023102 236.0 119.033897 492.0 125.095901 329.0 141.942703 166.0 171.101303 151.0 179.055298 613.0 195.916107 161.0 283.486206 164.0 339.202087 252.0 360.688293 154.0 656.140015 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323489 PEPMASS=378.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2,N2-Dimethylguanosine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323489 SCANS=1950 54.149899 23.0 59.6134 20.0 97.633499 25.0 108.360901 21.0 133.013901 104.0 146.891296 21.0 160.833694 24.0 176.490295 21.0 178.059601 17.0 178.072403 999.0 178.088196 41.0 203.146606 24.0 229.426498 24.0 240.442001 21.0 257.036804 24.0 283.059601 24.0 301.690002 21.0 310.115601 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323490 PEPMASS=344.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly-Ile (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:6739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323490 SCANS=1951 126.093697 13.0 129.105103 49.0 130.086807 417.0 139.084702 84.0 141.103699 43.0 143.118195 349.0 169.097794 182.0 220.036896 20.0 238.192307 28.0 256.203003 626.0 282.180786 15.0 300.19281 999.0 344.110901 17.0 344.216187 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323491 PEPMASS=569.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 390.1219 Da; putative annotation: N/A; putative formula: C15H26N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323491 SCANS=1952 51.576698 44.0 55.0037 40.0 58.004902 55.0 59.0126 775.0 69.033302 994.0 70.036697 54.0 71.012497 555.0 72.033897 46.0 72.991798 102.0 80.570702 52.0 85.028397 98.0 89.023003 661.0 95.836197 48.0 101.023102 260.0 113.023399 175.0 119.033997 251.0 126.000298 59.0 163.171494 49.0 179.055099 100.0 181.076401 998.0 182.079102 151.0 217.076706 68.0 225.066406 131.0 243.055893 62.0 261.066895 153.0 261.104187 82.0 274.406097 55.0 275.082794 421.0 276.087311 68.0 285.105011 79.0 295.085785 71.0 313.098511 182.0 320.077301 71.0 345.12561 71.0 363.136902 113.0 389.114502 999.0 390.117615 230.0 417.977112 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323492 PEPMASS=418.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 287.085 Da; putative annotation: N/A; putative formula: C21H9N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-1-E059_IR002_275:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323492 SCANS=1953 70.028198 32.0 71.023399 11.0 95.023399 93.0 111.018303 28.0 113.033997 469.0 114.017998 226.0 131.044601 999.0 166.052994 351.0 286.078308 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323493 PEPMASS=513.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 320.0892 Da; putative annotation: N/A; putative formula: C16H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323493 SCANS=1954 91.798599 14.0 133.028198 26.0 134.036194 24.0 135.044006 49.0 137.0233 39.0 139.038498 13.0 161.0233 99.0 178.026596 22.0 179.034103 30.0 192.041504 13.0 193.049698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323494 PEPMASS=406.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057654 Sulfanilamide|4-aminobenzenesulfonamide (delta mass: 235.0429 Da; putative annotation: N/A; putative formula: C10H11N3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE90:scan:3376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323494 SCANS=1955 50.828602 108.0 53.057499 101.0 53.898499 90.0 57.209 88.0 61.9701 455.0 63.962002 347.0 70.07 91.0 71.013496 193.0 73.002197 95.0 77.965202 152.0 78.973099 490.0 79.981003 999.0 93.960197 212.0 96.752403 108.0 103.830299 96.0 144.684296 110.0 145.861603 106.0 171.023499 648.0 211.721695 196.0 243.086105 98.0 253.075897 115.0 260.745087 109.0 330.437195 100.0 376.659088 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323495 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 27.9935 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_18:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323495 SCANS=1956 102.780197 269.0 123.363998 37.0 137.0336 49.0 141.240204 67.0 142.958206 40.0 163.936996 89.0 167.333801 59.0 170.9832 97.0 174.949402 235.0 177.194504 29.0 178.789597 139.0 183.049393 25.0 191.195602 35.0 193.061005 863.0 194.038101 67.0 195.083801 999.0 196.954102 59.0 211.042496 33.0 221.115799 106.0 223.997192 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323496 PEPMASS=591.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 422.0982 Da; putative annotation: N/A; putative formula: C19H24N2O3P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323496 SCANS=1957 55.8564 83.0 59.012299 166.0 61.206799 67.0 68.996803 91.0 69.757301 202.0 69.761101 165.0 96.778 200.0 119.005203 90.0 122.035797 198.0 123.043602 552.0 137.023804 94.0 144.679306 77.0 151.038696 999.0 155.116699 87.0 179.410904 76.0 227.635895 95.0 372.18219 83.0 401.106415 97.0 403.121613 170.0 555.172302 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323497 PEPMASS=623.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 312.1484 Da; putative annotation: N/A; putative formula: C11H20N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_59NEG:scan:4610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323497 SCANS=1958 71.025703 19.0 91.056198 29.0 146.062607 14.0 147.0466 60.0 163.089401 43.0 164.073395 71.0 175.089493 101.0 250.126602 20.0 311.143585 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323498 PEPMASS=335.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 154.1195 Da; putative annotation: N/A; putative formula: C10H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:6069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323498 SCANS=1959 59.0131 18.0 71.013397 27.0 89.024101 42.0 101.0243 51.0 153.112396 978.0 163.061005 21.0 181.071701 999.0 335.191986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323499 PEPMASS=215.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 63.9619 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323499 SCANS=1960 57.034302 26.0 59.013599 38.0 65.039497 69.0 69.034897 19.0 71.013397 27.0 72.993103 28.0 73.029099 40.0 79.9571 226.0 85.029503 24.0 88.973701 17.0 91.018898 34.0 94.432098 18.0 107.049896 82.0 109.029198 224.0 109.065598 54.0 110.331497 18.0 113.060799 24.0 126.911598 25.0 127.075798 66.0 133.029099 21.0 135.008499 72.0 135.045105 26.0 143.901093 27.0 150.3853 20.0 151.039902 999.0 153.054993 38.0 153.092896 21.0 171.066101 22.0 171.102097 34.0 184.3367 22.0 198.9711 22.0 215.001801 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323500 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.0692 Da; putative annotation: D-(+)-Catechin - 40.0 eV; putative formula: C15H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323500 SCANS=1961 50.875 92.0 53.9589 91.0 59.012402 682.0 62.201599 117.0 71.012398 562.0 78.1632 104.0 79.130997 98.0 79.4394 107.0 89.023003 999.0 101.023102 239.0 113.023003 315.0 119.033501 318.0 119.690002 121.0 123.044197 155.0 125.023201 196.0 137.0233 291.0 143.0345 132.0 145.433395 121.0 151.038895 313.0 161.081406 174.0 165.018494 150.0 174.955093 111.0 179.0345 194.0 179.053894 111.0 180.569397 111.0 195.428101 116.0 205.049606 129.0 241.050995 262.0 245.082001 294.0 256.07489 694.0 271.097412 795.0 287.724091 111.0 289.072601 477.0 300.494904 116.0 406.787811 119.0 451.126892 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323501 PEPMASS=601.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 260.2117 Da; putative annotation: Pinolenic acid; putative formula: C18H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323501 SCANS=1962 51.090599 26.0 51.360001 28.0 59.0116 53.0 59.013 679.0 59.625999 32.0 66.399399 29.0 71.0131 558.0 71.438499 31.0 73.028702 49.0 77.220703 29.0 83.013298 63.0 85.028999 93.0 87.008202 226.0 89.023903 999.0 95.013702 37.0 101.024101 340.0 110.953697 33.0 112.895203 32.0 112.985603 56.0 113.0242 419.0 114.206703 33.0 119.034698 423.0 119.615997 38.0 125.0242 45.0 128.740494 37.0 131.035004 43.0 141.019501 38.0 143.034805 170.0 149.045197 42.0 160.932098 39.0 161.045593 97.0 179.056 218.0 251.215393 36.0 259.429108 35.0 277.21701 970.0 278.220886 215.0 300.259399 35.0 323.099213 49.0 341.108093 191.0 349.602386 31.0 385.563385 35.0 442.6521 45.0 551.860779 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323502 PEPMASS=887.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 546.1887 Da; putative annotation: 4-(.beta.-D-Glucopyranosyloxy)benzyl 3-(.beta.-D-glucopyranosyloxy)-2-hydroxy-3-methylbutanoate; putative formula: C24H34O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323502 SCANS=1963 56.813499 30.0 59.0098 68.0 59.012501 771.0 64.027397 34.0 71.012497 602.0 73.028099 55.0 87.0075 83.0 89.023201 999.0 91.869698 76.0 95.012802 48.0 95.458504 42.0 97.028099 46.0 101.023201 742.0 112.735497 40.0 113.0233 293.0 119.033897 426.0 125.0233 404.0 127.378403 43.0 131.033997 140.0 136.016006 46.0 143.034393 136.0 157.7677 42.0 160.795807 39.0 161.045502 200.0 161.057602 45.0 175.076401 62.0 179.055801 177.0 189.055695 51.0 193.086502 678.0 219.065796 67.0 221.066605 248.0 245.067001 52.0 245.217407 40.0 263.077698 141.0 323.098907 515.0 369.098114 911.0 737.691589 50.0 807.642395 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323503 PEPMASS=284.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 103.0582 Da; putative annotation: N/A; putative formula: C3H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323503 SCANS=1964 59.012402 21.0 59.012901 36.0 59.013302 42.0 59.013699 29.0 71.012001 51.0 71.012497 125.0 71.0131 207.0 71.013702 249.0 71.014198 180.0 71.014801 99.0 71.015404 25.0 73.027702 23.0 73.028297 49.0 73.0289 78.0 73.029503 79.0 73.030098 50.0 73.030602 22.0 85.028603 34.0 85.029297 47.0 85.030098 39.0 85.0308 22.0 89.023201 45.0 89.024002 70.0 89.024803 65.0 89.025597 39.0 101.022003 53.0 101.023003 106.0 101.023903 161.0 101.024902 153.0 101.025902 96.0 101.026802 42.0 102.053497 71.0 102.054497 152.0 102.055397 239.0 102.056396 244.0 102.057404 157.0 102.058403 74.0 163.059601 36.0 163.0616 44.0 163.063507 32.0 181.062103 29.0 181.064407 114.0 181.066696 384.0 181.069 708.0 181.071304 999.0 181.0737 858.0 181.076004 520.0 181.078293 209.0 181.080597 58.0 181.082901 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323504 PEPMASS=345.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 164.0733 Da; putative annotation: N/A; putative formula: C4H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323504 SCANS=1965 69.008202 19.0 69.008797 29.0 69.0093 32.0 69.009903 25.0 71.013 18.0 71.013603 22.0 71.014198 20.0 83.023697 34.0 83.024399 60.0 83.025101 80.0 83.025803 64.0 83.026604 36.0 85.029404 20.0 85.030197 20.0 96.019897 25.0 96.020699 30.0 96.021599 25.0 111.007401 20.0 111.008499 22.0 111.009598 17.0 113.022102 21.0 113.0233 44.0 113.024399 67.0 113.025497 60.0 113.026703 37.0 122.024002 18.0 122.025299 15.0 138.026794 46.0 138.028397 123.0 138.029907 205.0 138.031403 232.0 138.033005 161.0 138.0345 85.0 138.035995 27.0 139.002701 23.0 139.004303 26.0 139.005798 21.0 181.027496 21.0 181.0298 109.0 181.032104 390.0 181.034393 717.0 181.036697 999.0 181.039093 842.0 181.041397 509.0 181.043701 202.0 181.046005 63.0 181.048294 28.0 181.050598 21.0 342.049103 16.0 342.055115 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323505 PEPMASS=276.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 83.9612 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323505 SCANS=1966 56.008999 18.0 59.0135 81.0 59.016102 17.0 70.771103 19.0 71.013603 77.0 72.992996 233.0 73.029297 40.0 74.5672 16.0 85.029198 54.0 89.0242 136.0 89.714996 18.0 89.721001 18.0 92.061798 31.0 101.0242 113.0 103.003601 181.0 113.024399 368.0 129.019196 35.0 131.034805 139.0 132.000595 20.0 133.014297 31.0 157.014297 38.0 163.024796 26.0 175.024597 50.0 192.972702 61.0 193.035294 999.0 225.998795 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323506 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 202.1206 Da; putative annotation: N/A; putative formula: C10H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323506 SCANS=1967 51.018299 13.0 51.673698 13.0 54.626801 17.0 59.0135 34.0 64.373703 18.0 71.013702 68.0 72.992897 67.0 80.262299 16.0 85.029404 161.0 86.1483 18.0 89.024399 47.0 92.062401 19.0 95.014 37.0 100.868599 18.0 101.024002 35.0 103.003799 35.0 113.024399 999.0 114.135498 18.0 115.2845 17.0 119.051903 16.0 129.019501 25.0 131.034897 43.0 133.014404 161.0 133.619202 17.0 159.063202 19.0 175.024704 257.0 201.113403 184.0 210.023804 43.0 377.146393 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323507 PEPMASS=1119.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 560.1157 Da; putative annotation: N/A; putative formula: C20H25N4O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3294:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323507 SCANS=1968 87.5242 12.0 93.034103 16.0 94.969398 13.0 95.049103 11.0 117.037903 18.0 123.046204 11.0 125.025101 193.0 131.012695 21.0 134.406601 12.0 149.0224 48.0 159.043701 17.0 161.020905 44.0 165.022903 25.0 167.033905 83.0 168.045898 12.0 169.015198 730.0 175.003601 105.0 177.056702 17.0 193.016205 89.0 201.001495 12.0 203.037994 15.0 215.073807 19.0 217.0159 29.0 223.025894 51.0 225.062393 16.0 241.0495 17.0 243.065598 51.0 245.045898 230.0 248.736099 22.0 257.049194 33.0 261.068298 12.0 269.0466 959.0 270.050903 76.0 287.057007 999.0 288.061493 42.0 295.050812 26.0 299.057007 18.0 311.058594 73.0 313.058807 13.0 317.011108 14.0 317.066711 294.0 329.048004 23.0 389.09079 187.0 390.089386 12.0 407.098114 750.0 407.178101 13.0 408.100494 81.0 465.060608 12.0 559.111877 825.0 560.116882 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323508 PEPMASS=363.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 168.0516 Da; putative annotation: N/A; putative formula: C3H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D3_NEG:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323508 SCANS=1969 71.013199 10.0 75.008202 116.0 85.028801 10.0 87.008003 23.0 99.008102 72.0 129.0186 219.0 154.061096 14.0 167.020096 18.0 177.039398 26.0 195.050003 999.0 363.101105 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323509 PEPMASS=547.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 338.1004 Da; putative annotation: N/A; putative formula: C11H15N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-ACR12b:scan:5596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323509 SCANS=1970 57.032799 13.0 85.027901 267.0 85.064301 20.0 87.007103 26.0 113.059097 14.0 115.038399 19.0 129.018295 32.0 133.012695 19.0 147.028198 19.0 175.059906 167.0 191.018707 273.0 209.029404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323510 PEPMASS=313.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_F3_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323510 SCANS=1971 58.0284 25.0 70.028397 69.0 72.044098 12.0 74.0233 250.0 98.0233 47.0 116.033997 171.0 116.049202 47.0 129.057297 18.0 130.065094 13.0 142.065201 12.0 159.091904 13.0 201.1026 38.0 203.082001 499.0 245.093094 999.0 267.075409 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323511 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:4107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323511 SCANS=1972 55.625 71.0 59.013199 483.0 59.266201 58.0 59.870998 56.0 66.237503 70.0 69.117798 96.0 71.011597 69.0 71.013298 456.0 74.069298 73.0 85.286102 78.0 89.024101 999.0 90.438202 78.0 91.913498 197.0 93.445 72.0 101.0242 260.0 102.497498 67.0 104.677902 66.0 113.024399 313.0 119.034798 365.0 120.859398 82.0 143.034897 145.0 158.386398 74.0 161.0457 118.0 170.156601 96.0 179.056305 302.0 191.035004 339.0 192.928101 81.0 204.382797 77.0 318.937805 79.0 337.860504 82.0 341.108887 357.0 342.114594 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323512 PEPMASS=386.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-phenylalanine (delta mass: 180.0626 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323512 SCANS=1973 58.0298 55.0 70.029099 29.0 91.055298 70.0 103.055298 36.0 147.044601 245.0 164.071106 892.0 206.081696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323513 PEPMASS=338.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 145.0527 Da; putative annotation: N/A; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323513 SCANS=1974 57.033798 26.0 59.013199 386.0 71.013298 268.0 72.992599 533.0 73.0289 161.0 75.008202 74.0 79.956902 31.0 80.964699 11.0 83.013298 22.0 85.029099 329.0 86.032501 10.0 87.0084 40.0 89.024101 181.0 95.013802 73.0 96.9599 28.0 97.065697 177.0 99.008698 45.0 101.0243 164.0 103.003601 224.0 106.980797 28.0 113.024498 642.0 114.028099 22.0 115.003502 11.0 115.0765 181.0 121.029602 20.0 124.0075 98.0 129.019501 38.0 131.035004 110.0 133.014404 79.0 134.061203 131.0 157.013504 33.0 158.951004 25.0 159.066299 999.0 160.040497 46.0 160.069702 34.0 160.842499 20.0 161.0439 35.0 162.056198 10.0 163.025101 27.0 163.039902 24.0 175.024597 47.0 178.050995 430.0 179.054398 31.0 193.0354 294.0 222.044601 12.0 337.111511 38.0 338.087799 134.0 338.127808 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323514 PEPMASS=433.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 264.2447 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:7073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323514 SCANS=1975 75.007401 13.0 78.958 22.0 87.538696 10.0 95.048897 13.0 105.033203 19.0 108.019997 22.0 121.028 12.0 122.035896 127.0 123.043602 384.0 151.038696 999.0 152.994598 12.0 343.94931 12.0 397.334015 15.0 433.27951 23.0 433.332489 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323515 PEPMASS=636.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 504.1722 Da; putative annotation: N/A; putative formula: C21H36N4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323515 SCANS=1976 59.013401 16.0 59.013599 15.0 71.012703 27.0 71.013 89.0 71.013298 175.0 71.013603 263.0 71.013802 251.0 71.014099 158.0 71.014397 72.0 71.014702 18.0 72.008301 16.0 72.008598 29.0 72.008904 41.0 72.009201 35.0 72.009499 21.0 78.958702 21.0 78.959 29.0 78.959297 22.0 88.038498 17.0 88.038902 40.0 88.0392 135.0 88.039597 417.0 88.040001 737.0 88.040398 999.0 88.040802 820.0 88.041199 489.0 88.041603 181.0 88.042 47.0 88.042397 15.0 114.018997 22.0 114.019501 31.0 114.020103 28.0 114.020699 17.0 115.002098 39.0 115.002701 89.0 115.003304 144.0 115.003899 156.0 115.004501 105.0 115.005096 54.0 115.0056 15.0 132.026794 16.0 132.027496 45.0 132.028198 159.0 132.029007 428.0 132.029694 718.0 132.030396 882.0 132.031097 655.0 132.031799 371.0 132.032593 116.0 132.033295 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323516 PEPMASS=1559.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:1 (delta mass: 786.6634 Da; putative annotation: N/A; putative formula: C44H90N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:3769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323516 SCANS=1977 140.012207 37.0 168.042892 13.0 173.247498 11.0 196.037796 28.0 255.233597 11.0 281.248993 91.0 283.264587 369.0 284.268188 11.0 300.944092 12.0 300.98761 11.0 309.280792 999.0 310.283691 41.0 311.296387 90.0 337.311707 13.0 480.309814 24.0 771.640076 48.0 772.587097 512.0 773.591675 45.0 1559.249268 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323517 PEPMASS=585.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octanedioic acid CollisionEnergy:102040 (delta mass: 412.3713 Da; putative annotation: N/A; putative formula: C22H48N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:4209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323517 SCANS=1978 57.033798 40.0 83.050201 99.0 109.066597 29.0 111.081802 999.0 125.097397 74.0 129.092102 34.0 173.082199 960.0 187.098206 66.0 585.454529 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323518 PEPMASS=191.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 18.0806 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323518 SCANS=1979 72.992996 127.0 73.029404 74.0 85.029404 304.0 99.008698 17.0 101.024399 21.0 103.040001 10.0 111.008698 999.0 117.019302 232.0 129.019302 176.0 154.998596 245.0 173.009003 435.0 191.019699 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323519 PEPMASS=507.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 342.1088 Da; putative annotation: N/A; putative formula: C13H27O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323519 SCANS=1980 59.0131 25.0 71.013298 13.0 75.008202 148.0 85.029099 12.0 87.008301 22.0 89.024101 51.0 96.969398 18.0 99.008598 23.0 101.0242 12.0 105.019203 18.0 110.984703 11.0 113.024597 15.0 117.019302 26.0 129.019302 72.0 135.029907 999.0 136.033096 50.0 147.029907 22.0 165.040298 810.0 166.0439 51.0 191.056107 49.0 192.059601 23.0 195.051102 23.0 297.082611 25.0 360.28299 11.0 426.478485 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323520 PEPMASS=280.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:3848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323520 SCANS=1981 41.995201 11.0 43.0187 11.0 44.008801 11.0 44.997898 13.0 55.021301 25.0 58.0271 38.0 58.8339 25.0 59.009701 999.0 59.328602 11.0 59.455299 11.0 59.641899 11.0 60.012501 11.0 60.5406 11.0 60.7146 11.0 61.7771 11.0 61.984901 25.0 64.082603 11.0 71.008202 63.0 72.004097 13.0 72.131798 11.0 72.997398 13.0 75.741203 11.0 81.0261 11.0 82.027298 11.0 83.0103 51.0 84.001801 11.0 86.015404 11.0 88.005402 11.0 89.019501 208.0 89.518799 11.0 99.010002 11.0 100.036301 344.0 100.375298 11.0 100.712097 13.0 101.021202 121.0 101.328003 11.0 101.4412 11.0 112.034401 13.0 118.667702 13.0 119.029297 173.0 142.050598 13.0 159.887695 11.0 164.064102 11.0 171.978897 11.0 173.067993 11.0 176.076202 11.0 179.505493 11.0 189.033997 11.0 190.800293 11.0 262.179993 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323521 PEPMASS=319.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0833 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323521 SCANS=1982 55.017399 11.0 57.0331 26.0 58.004501 30.0 59.012501 945.0 59.015701 16.0 69.033203 19.0 71.012497 556.0 71.048698 37.0 72.991699 67.0 73.027802 10.0 74.348999 10.0 82.187798 10.0 83.012604 19.0 85.028099 98.0 87.007301 35.0 89.023003 999.0 91.798897 28.0 93.069504 29.0 95.012497 51.0 101.023003 319.0 113.023102 255.0 119.0336 270.0 122.059502 18.0 131.0336 11.0 135.044006 21.0 139.075195 395.0 147.055695 42.0 158.097198 18.0 174.091705 26.0 181.5159 10.0 201.075104 13.0 201.102402 809.0 213.102997 17.0 231.113297 30.0 245.092697 97.0 275.104004 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323522 PEPMASS=450.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 271.1499 Da; putative annotation: N/A; putative formula: C8H17N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323522 SCANS=1983 57.033298 24.0 58.004799 13.0 59.012501 999.0 60.0159 98.0 71.012497 171.0 72.0158 25.0 72.991699 24.0 85.028198 33.0 87.007401 12.0 89.023003 315.0 90.026398 53.0 95.012497 15.0 99.0438 111.0 100.047203 29.0 101.023102 133.0 102.026398 26.0 113.023201 91.0 114.026703 21.0 119.033699 102.0 120.037003 21.0 125.023399 12.0 135.044006 26.0 137.023102 20.0 151.002899 11.0 165.127304 35.0 166.130798 41.0 168.005493 23.0 190.130905 16.0 207.138397 91.0 208.141693 110.0 209.117599 282.0 210.121094 278.0 225.1492 59.0 226.152603 85.0 251.128693 46.0 252.132004 65.0 269.139313 313.0 270.1427 486.0 450.205811 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323523 PEPMASS=491.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 324.0842 Da; putative annotation: N/A; putative formula: C15H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323523 SCANS=1984 57.034 17.0 59.013302 13.0 61.987598 12.0 71.013199 12.0 81.034203 60.0 83.013702 31.0 97.029999 12.0 104.573799 11.0 123.045197 516.0 125.0243 125.0 133.029694 65.0 134.036499 11.0 135.045303 61.0 151.003494 22.0 161.024704 116.0 167.035004 999.0 179.035004 18.0 181.050095 13.0 191.034897 54.0 205.441101 11.0 221.045105 15.0 239.035904 11.0 276.422089 11.0 277.048615 10.0 305.04541 23.0 311.167297 24.0 323.080688 56.0 491.118988 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323524 PEPMASS=444.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine monophosphate (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1701_Naive_liver_P79_20200815124715:scan:122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323524 SCANS=1985 52.9753 80.0 53.637501 74.0 65.295197 76.0 71.1772 97.0 72.380898 78.0 72.597 78.0 78.954803 999.0 91.166298 77.0 96.968903 293.0 134.0466 211.0 151.391495 82.0 163.046494 81.0 168.165207 79.0 197.968903 90.0 211.001495 599.0 336.923309 102.0 346.056396 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323525 PEPMASS=473.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine (delta mass: 248.0889 Da; putative annotation: N/A; putative formula: C14H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1E:scan:4264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323525 SCANS=1986 88.040199 33.0 93.045403 13.0 110.072197 220.0 127.050797 19.0 154.061996 388.0 163.098801 67.0 173.460297 18.0 181.108795 21.0 225.099106 999.0 225.110001 13.0 473.187805 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323526 PEPMASS=1003.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 523.3648 Da; putative annotation: N/A; putative formula: C25H53N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_V:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323526 SCANS=1987 78.958603 17.0 112.985802 51.0 140.011795 21.0 146.923798 11.0 196.038193 142.0 214.049805 11.0 283.264496 999.0 284.267914 86.0 389.205597 11.0 480.309814 303.0 481.311615 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323527 PEPMASS=555.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 262.1317 Da; putative annotation: N/A; putative formula: C14H18N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:17_b2t2_blank:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323527 SCANS=1988 71.7258 47.0 113.071198 120.0 119.0495 71.0 129.102295 338.0 129.111496 35.0 134.154495 27.0 141.037094 30.0 163.039001 68.0 180.065994 136.0 187.1091 54.0 249.161301 127.0 261.125092 264.0 293.151215 999.0 387.348511 29.0 512.060974 29.0 545.112671 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323528 PEPMASS=497.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 304.2409 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ127_neg_1:scan:3616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323528 SCANS=1989 59.012798 473.0 71.012802 372.0 72.992203 627.0 73.028397 139.0 75.007698 204.0 79.956299 70.0 80.915901 97.0 80.922302 52.0 85.028503 393.0 87.007599 216.0 89.023499 217.0 95.013 59.0 96.959 139.0 99.008003 71.0 100.340698 43.0 101.023201 156.0 102.891701 46.0 103.002602 198.0 111.044601 63.0 113.0233 687.0 113.059998 48.0 126.904503 66.0 129.018707 73.0 131.034393 106.0 133.013702 109.0 171.982407 107.0 175.024307 96.0 193.0354 299.0 225.205795 100.0 276.119904 53.0 364.802094 53.0 497.180115 141.0 497.279785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323529 PEPMASS=537.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 358.2148 Da; putative annotation: N/A; putative formula: C15H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323529 SCANS=1990 57.032902 119.0 59.012402 999.0 60.905102 144.0 66.027298 132.0 67.3675 137.0 67.398598 132.0 71.012398 746.0 71.230499 113.0 74.624298 128.0 74.640099 132.0 75.007202 181.0 88.160599 152.0 89.023201 997.0 89.166 137.0 101.023102 296.0 101.506699 173.0 113.0233 339.0 119.0336 315.0 165.054596 179.0 167.034393 156.0 179.055298 379.0 190.576904 172.0 250.324097 195.0 353.553711 192.0 399.374908 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323530 PEPMASS=409.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 230.1243 Da; putative annotation: N/A; putative formula: C14H18N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep2:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323530 SCANS=1991 59.013802 13.0 73.029503 25.0 135.045197 349.0 161.024399 24.0 179.034897 999.0 180.0383 13.0 193.050598 20.0 202.078796 37.0 245.154694 12.0 289.144714 17.0 289.181 13.0 321.170685 13.0 333.134613 17.0 333.170807 14.0 365.160706 30.0 365.197205 29.0 373.092804 632.0 374.096405 21.0 377.123993 13.0 409.116089 13.0 409.150696 98.0 409.187012 123.0 409.222992 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323531 PEPMASS=303.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 124.069 Da; putative annotation: N/A; putative formula: C11H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323531 SCANS=1992 56.030399 27.0 58.43 29.0 59.013 999.0 59.016102 38.0 60.0434 31.0 67.098503 30.0 70.450302 30.0 71.0131 555.0 84.1567 31.0 85.028999 65.0 87.3908 34.0 89.023903 980.0 95.013496 34.0 101.0242 259.0 113.024399 244.0 114.936302 46.0 119.034698 418.0 137.345093 34.0 143.035004 98.0 149.045593 49.0 161.045395 66.0 179.056198 298.0 262.598389 34.0 299.459686 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323532 PEPMASS=429.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 169.9972 Da; putative annotation: N/A; putative formula: C6H6N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323532 SCANS=1993 78.959999 129.0 96.969704 999.0 138.981506 171.0 168.995193 73.0 199.000107 609.0 211.003494 375.0 228.285706 51.0 229.011597 846.0 259.0242 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323533 PEPMASS=399.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 139.9905 Da; putative annotation: N/A; putative formula: C2N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323533 SCANS=1994 78.960602 128.0 96.971298 731.0 116.927902 49.0 138.982498 152.0 158.930496 38.0 168.997894 59.0 199.003006 192.0 214.109207 89.0 229.015594 206.0 230.027893 23.0 230.107803 69.0 241.013107 458.0 259.028107 999.0 301.037598 250.0 399.028107 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323534 PEPMASS=540.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 281.9733 Da; putative annotation: N/A; putative formula: C5H6N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323534 SCANS=1995 78.958702 24.0 96.968803 138.0 138.982101 30.0 168.989105 53.0 198.916504 40.0 199.000397 107.0 216.927094 47.0 240.928894 15.0 241.007202 24.0 259.02179 931.0 288.950806 20.0 300.951813 19.0 360.970886 379.0 481.016998 22.0 505.007904 11.0 523.00177 11.0 541.032227 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323535 PEPMASS=355.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 159.9795 Da; putative annotation: N/A; putative formula: C8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:5397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323535 SCANS=1996 57.026199 24.0 65.169899 26.0 70.021103 23.0 71.013 37.0 75.008102 43.0 75.313904 25.0 78.063499 27.0 85.0289 29.0 91.912399 55.0 93.034203 30.0 98.044502 30.0 98.316299 23.0 99.0084 81.0 104.061203 25.0 111.008499 32.0 113.024597 43.0 113.726402 26.0 121.029404 68.0 127.641899 24.0 129.019302 88.0 134.4832 26.0 137.024002 42.0 138.031906 29.0 147.045502 25.0 147.538605 25.0 149.024094 397.0 150.027893 26.0 153.019302 36.0 159.0298 49.0 160.848206 23.0 163.039795 37.0 173.045197 418.0 178.811401 26.0 179.035095 43.0 179.070999 261.0 181.050598 74.0 181.875397 25.0 191.034698 122.0 192.039597 28.0 195.050797 999.0 197.378403 24.0 199.837402 28.0 205.050705 103.0 206.053894 40.0 235.024597 126.0 249.040604 68.0 250.907196 29.0 293.030304 55.0 294.033997 31.0 311.040802 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323536 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 256.1097 Da; putative annotation: N/A; putative formula: C16H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323536 SCANS=1997 72.007599 77.0 118.064903 14.0 119.015503 31.0 128.0495 42.0 131.036301 23.0 144.044205 170.0 146.059998 390.0 147.063293 13.0 172.039505 67.0 190.050293 999.0 191.054001 47.0 202.053696 48.0 207.076996 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323537 PEPMASS=463.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 122.0365 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323537 SCANS=1998 59.012402 444.0 65.653397 29.0 71.012497 332.0 75.328598 27.0 80.387001 27.0 87.007202 65.0 89.022903 816.0 96.121101 25.0 101.023102 308.0 113.023201 303.0 116.9272 51.0 117.926903 46.0 118.925201 117.0 119.033501 372.0 121.028 999.0 122.023399 927.0 125.023201 168.0 129.430603 27.0 131.0336 62.0 141.422104 34.0 143.033295 202.0 148.989807 49.0 154.946198 46.0 155.946503 38.0 156.943298 138.0 161.044403 175.0 179.054993 480.0 184.990402 37.0 203.000107 50.0 221.011902 55.0 280.978088 32.0 282.976593 319.0 300.987793 205.0 341.108307 777.0 365.647797 31.0 403.030609 43.0 445.033203 192.0 463.042389 723.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323538 PEPMASS=472.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 131.0937 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323538 SCANS=1999 59.012402 459.0 67.136398 63.0 71.012398 382.0 73.028099 17.0 87.007301 41.0 89.022903 999.0 95.012299 11.0 101.022903 307.0 113.023003 323.0 119.0336 470.0 130.085999 551.0 131.0336 94.0 143.033707 183.0 149.044495 71.0 161.044205 191.0 179.054993 650.0 341.10849 887.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323539 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_02:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323539 SCANS=2000 59.0126 244.0 71.012604 48.0 116.049599 104.0 142.065399 43.0 144.081207 27.0 159.893097 37.0 160.891907 19.0 188.071304 999.0 221.842407 28.0 223.839401 21.0 242.816696 20.0 243.815598 13.0 259.819305 42.0 260.093201 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323540 PEPMASS=526.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 347.1542 Da; putative annotation: N/A; putative formula: C15H23N7O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323540 SCANS=2001 51.353901 18.0 53.104698 23.0 56.640598 23.0 59.009998 570.0 64.241203 26.0 71.009598 293.0 74.2995 26.0 85.024803 53.0 89.019402 559.0 89.024597 36.0 96.955002 31.0 101.019096 188.0 108.386497 31.0 110.947197 24.0 111.755501 28.0 113.0186 103.0 115.770103 30.0 119.029198 252.0 131.343506 23.0 143.028397 107.0 161.038498 167.0 163.105301 106.0 179.048203 999.0 179.062805 47.0 213.266296 27.0 254.957199 28.0 318.159393 103.0 482.543915 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323541 PEPMASS=248.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 57.0033 Da; putative annotation: N/A; putative formula: C2H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323541 SCANS=2002 69.841797 29.0 74.0233 23.0 82.064796 26.0 85.028198 48.0 87.0075 187.0 111.0075 741.0 112.010399 23.0 112.984802 42.0 114.055199 10.0 126.055496 18.0 128.034393 11.0 129.018295 53.0 130.997894 26.0 157.059998 11.0 169.009506 16.0 173.007706 80.0 185.093094 11.0 187.052795 15.0 191.019104 999.0 192.022095 33.0 205.065994 188.0 213.002304 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323542 PEPMASS=448.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 102.0287 Da; putative annotation: N/A; putative formula: H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323542 SCANS=2003 53.745998 27.0 63.870399 29.0 78.9524 72.0 78.957497 999.0 80.609802 29.0 80.777702 35.0 96.967796 344.0 97.513603 36.0 99.923798 40.0 124.005699 34.0 129.604202 31.0 134.045807 105.0 141.724197 34.0 203.046906 36.0 211.0 70.0 222.004395 78.0 266.981689 31.0 271.147003 29.0 346.054108 792.0 448.085693 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323543 PEPMASS=341.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Glu (delta mass: 97.9792 Da; putative annotation: N/A; putative formula: C7H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-08022018-1:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323543 SCANS=2004 58.871799 24.0 68.049202 24.0 72.671501 24.0 78.963699 24.0 82.045303 24.0 84.047096 24.0 86.062401 24.0 88.657799 24.0 96.972298 24.0 98.744499 24.0 100.044899 24.0 102.07 24.0 108.9571 24.0 112.039101 24.0 113.0756 47.0 114.057899 217.0 115.0158 24.0 115.608498 24.0 116.652199 24.0 116.957298 24.0 126.766998 24.0 127.0914 24.0 128.027298 71.0 129.489807 24.0 129.628006 24.0 139.117905 24.0 139.953293 24.0 142.272598 24.0 142.589294 24.0 145.9431 24.0 146.045502 24.0 153.104797 71.0 154.916199 24.0 155.120102 71.0 159.942993 24.0 162.383896 24.0 163.080795 24.0 166.065308 24.0 173.089203 24.0 179.049606 47.0 181.099304 123.0 199.116394 170.0 225.087402 146.0 242.492905 24.0 243.102203 999.0 243.238693 24.0 243.454498 24.0 245.089401 24.0 251.977295 24.0 340.934296 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323544 PEPMASS=386.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 45.8308 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096863_n:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323544 SCANS=2005 58.672401 15.0 59.012402 618.0 61.5476 12.0 71.012398 556.0 73.028 52.0 75.007401 14.0 83.012299 24.0 85.028099 39.0 87.007301 47.0 89.023003 999.0 95.012497 26.0 96.958603 187.0 97.028099 31.0 98.107803 13.0 99.043404 14.0 101.023003 493.0 113.023102 389.0 115.038696 23.0 119.025703 27.0 119.033798 407.0 120.150398 15.0 125.023201 15.0 130.981705 22.0 131.033997 60.0 143.033707 124.0 149.044601 28.0 158.977493 101.0 161.044495 185.0 166.931702 62.0 179.055298 411.0 182.907394 28.0 221.066803 27.0 228.949905 18.0 232.921799 23.0 234.918304 82.0 250.895401 32.0 250.920502 20.0 254.857498 26.0 267.071991 55.0 272.959198 45.0 274.850891 19.0 290.828705 27.0 302.850098 48.0 318.82251 37.0 341.109192 969.0 346.852112 15.0 358.816589 20.0 386.814087 22.0 387.013214 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323545 PEPMASS=408.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 67.8249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098451_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323545 SCANS=2006 53.825298 64.0 56.165798 73.0 59.012299 269.0 61.9869 120.0 71.012299 301.0 71.5588 69.0 73.027802 128.0 74.169899 76.0 85.028 101.0 87.007401 94.0 89.022797 437.0 92.9263 228.0 94.923599 102.0 97.027496 105.0 100.552597 101.0 101.022903 302.0 102.955399 117.0 107.678497 78.0 110.628899 89.0 112.9842 96.0 113.022697 220.0 113.045601 90.0 119.033302 188.0 126.987099 131.0 126.999802 112.0 130.982193 191.0 131.033203 132.0 139.001205 105.0 141.015701 170.0 143.033493 200.0 154.461304 81.0 158.977295 999.0 161.044296 159.0 179.054993 230.0 180.998398 142.0 187.041595 123.0 195.013397 91.0 204.967102 96.0 221.066299 192.0 243.035599 288.0 272.95929 258.0 289.045197 140.0 315.512787 88.0 341.109802 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323546 PEPMASS=619.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: Epigallocatechin|(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|(-)-epigallocatechin|(-)-Epigallo catechin (delta mass: 314.1 Da; putative annotation: N/A; putative formula: C14H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323546 SCANS=2007 79.612297 11.0 111.0438 15.0 125.014397 16.0 125.023201 235.0 137.023193 85.0 139.038803 66.0 142.516403 13.0 151.038895 13.0 153.018097 139.0 165.017807 81.0 167.034103 65.0 167.989807 14.0 173.532501 75.0 173.551498 61.0 177.055496 12.0 178.896194 12.0 179.033798 108.0 204.041199 19.0 219.065201 82.0 220.962402 14.0 221.0439 40.0 227.651001 13.0 261.076202 41.0 305.065308 999.0 306.068298 56.0 414.649689 14.0 481.005402 14.0 609.677185 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323547 PEPMASS=631.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323547 SCANS=2008 112.386497 17.0 148.740799 30.0 148.751495 67.0 169.013 22.0 173.537292 70.0 178.997894 22.0 255.030197 35.0 271.023987 66.0 300.026794 999.0 300.066101 39.0 301.032715 136.0 405.858704 16.0 595.128784 780.0 596.131897 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323548 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 198.1252 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323548 SCANS=2009 57.033699 125.0 57.0341 166.0 57.0345 130.0 59.013401 98.0 71.012398 263.0 71.013 448.0 71.013496 570.0 71.014099 433.0 71.014702 248.0 72.991501 125.0 72.992104 229.0 72.992699 321.0 72.993301 276.0 72.993896 166.0 75.007599 99.0 75.008202 149.0 75.008904 139.0 85.027802 284.0 85.028503 521.0 85.029297 729.0 85.029999 620.0 85.0308 373.0 85.031502 143.0 87.007797 96.0 87.008499 147.0 87.0093 140.0 95.012001 92.0 95.012802 160.0 95.013702 202.0 95.014603 153.0 99.007202 97.0 99.008202 155.0 99.009102 162.0 99.010002 105.0 113.020699 106.0 113.021797 361.0 113.023003 686.0 113.024101 999.0 113.0252 903.0 113.026398 558.0 113.027496 239.0 193.0336 143.0 193.036102 152.0 193.038696 101.0 197.110901 102.0 197.113602 275.0 197.116196 464.0 197.118805 556.0 197.121399 402.0 197.1241 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323549 PEPMASS=212.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(2-Furoyl)glycine (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323549 SCANS=2010 67.016701 89.0 67.017197 318.0 67.0177 643.0 67.018303 983.0 67.018799 952.0 67.019302 603.0 67.019798 277.0 67.020302 72.0 68.0131 63.0 68.013603 77.0 68.014198 65.0 69.0336 54.0 69.034103 53.0 74.023499 41.0 74.024101 62.0 74.024696 63.0 74.025299 45.0 85.895203 45.0 92.926598 46.0 92.927498 73.0 92.928299 79.0 92.929199 59.0 94.925003 50.0 94.925903 44.0 95.011902 75.0 95.012802 142.0 95.013702 196.0 95.014603 164.0 95.015404 69.0 96.044403 52.0 96.045303 62.0 96.046204 52.0 100.003899 53.0 100.004898 46.0 124.036697 132.0 124.038002 300.0 124.039299 481.0 124.040604 503.0 124.041901 331.0 124.043198 166.0 124.044502 50.0 168.022903 74.0 168.024994 296.0 168.026993 637.0 168.029099 999.0 168.031204 998.0 168.033203 638.0 168.035294 300.0 168.037399 82.0 168.043701 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323550 PEPMASS=332.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyridoxine (delta mass: 163.9913 Da; putative annotation: N/A; putative formula: C4N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_57.155:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323550 SCANS=2011 59.0163 17.0 87.009598 39.0 89.024902 16.0 92.050003 18.0 96.960098 36.0 100.037903 27.0 107.039803 89.0 108.045197 98.0 108.055801 40.0 109.040604 21.0 114.935402 21.0 120.0476 25.0 121.053398 107.0 121.681099 15.0 122.061096 624.0 123.0681 11.0 123.080704 11.0 127.0009 15.0 127.054604 22.0 128.034698 11.0 129.053604 34.0 130.087204 79.0 135.037003 46.0 135.048294 23.0 136.037994 15.0 138.056107 246.0 139.066101 16.0 142.011398 16.0 145.063202 62.0 147.046494 24.0 148.042801 50.0 149.590897 20.0 150.056 999.0 151.050797 12.0 151.060898 20.0 163.037506 23.0 164.073196 51.0 166.052704 330.0 167.546494 17.0 168.030396 147.0 168.067795 663.0 171.649796 17.0 180.068695 100.0 189.971603 62.0 202.043106 24.0 296.262909 23.0 332.268097 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323551 PEPMASS=293.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 114.0689 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:2622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323551 SCANS=2012 57.5285 64.0 59.012798 760.0 70.396599 48.0 71.012802 336.0 73.443604 52.0 73.8172 53.0 77.132004 49.0 85.0289 76.0 85.065102 194.0 89.023697 197.0 89.542198 60.0 101.023499 135.0 110.397003 63.0 113.023499 90.0 118.3899 58.0 119.033897 91.0 128.034607 136.0 131.070602 999.0 132.044907 156.0 147.044693 66.0 160.039505 814.0 177.4189 62.0 193.788605 59.0 200.770004 60.0 218.938705 121.0 267.07489 64.0 273.222992 69.0 293.124115 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323552 PEPMASS=977.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000528 4-Methoxy-3-indolylmethyl glucosinolate (delta mass: 500.0573 Da; putative annotation: N/A; putative formula: C20H16N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323552 SCANS=2013 74.989998 178.0 79.956398 204.0 80.964302 14.0 95.9515 665.0 96.959099 999.0 136.939606 14.0 195.033295 12.0 259.012299 20.0 274.989594 18.0 477.065491 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323553 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 68.0259 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323553 SCANS=2014 51.200802 37.0 57.033699 38.0 59.013 339.0 69.033897 61.0 71.013199 330.0 73.0289 202.0 75.806602 36.0 85.028801 160.0 89.023903 189.0 90.880402 41.0 101.024002 262.0 113.024399 81.0 115.0392 91.0 117.055603 79.0 137.551605 37.0 140.582199 39.0 147.067398 44.0 163.060501 55.0 181.071701 999.0 191.056503 67.0 207.088303 70.0 248.983505 43.0 249.097794 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323554 PEPMASS=387.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 46.1105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ01:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323554 SCANS=2015 59.013302 77.0 59.013901 123.0 59.0144 120.0 59.0149 77.0 71.012901 61.0 71.013702 103.0 71.014397 109.0 71.015099 70.0 89.022499 126.0 89.023499 225.0 89.024498 300.0 89.025497 238.0 89.026497 141.0 101.023499 62.0 101.024696 80.0 101.026001 74.0 113.023499 78.0 113.025002 99.0 113.026398 79.0 119.032204 51.0 119.033798 99.0 119.035301 141.0 119.036903 119.0 119.038399 72.0 153.091003 69.0 153.093201 81.0 179.0513 65.0 179.054092 109.0 179.057007 131.0 179.059906 96.0 179.062805 53.0 215.104996 67.0 215.108795 98.0 215.112595 85.0 281.229004 53.0 341.08429 110.0 341.091797 391.0 341.099396 717.0 341.106995 999.0 341.114502 842.0 341.122101 510.0 341.129608 206.0 341.137207 67.0 387.195892 177.0 387.204987 386.0 387.214203 612.0 387.223297 662.0 387.232513 461.0 387.241608 252.0 387.250793 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323555 PEPMASS=357.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305042 Ethylbeta-carboline (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323555 SCANS=2016 113.023499 16.0 159.029099 17.0 161.044601 55.0 163.075394 35.0 173.546204 40.0 177.054596 10.0 180.078201 175.0 181.0858 161.0 195.065598 68.0 195.1017 999.0 195.120193 17.0 196.104904 52.0 339.144104 10.0 342.130707 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323556 PEPMASS=187.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-CARBOXALDEHYDE CollisionEnergy:205060 (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N10_neg_2:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323556 SCANS=2017 57.033699 11.0 71.049103 11.0 92.994598 16.0 99.9245 18.0 116.049797 22.0 116.994698 11.0 125.0961 14.0 142.897507 24.0 143.897705 13.0 144.044601 999.0 158.892502 18.0 159.042999 11.0 159.056107 23.0 159.893494 15.0 169.039093 16.0 186.984207 16.0 187.050903 558.0 187.096405 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323557 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0365 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323557 SCANS=2018 53.392502 17.0 53.9114 18.0 58.571999 23.0 59.012402 607.0 63.479 22.0 66.957703 24.0 68.441101 51.0 70.007401 20.0 71.012398 645.0 71.192596 19.0 72.991699 107.0 73.028 99.0 75.007401 43.0 85.028099 87.0 87.007301 616.0 87.723099 21.0 89.022903 870.0 93.908302 20.0 95.012001 32.0 99.0075 84.0 101.023003 291.0 111.007301 269.0 113.023003 507.0 115.919701 21.0 116.927299 30.0 119.033501 129.0 119.567596 20.0 129.018005 666.0 131.033203 32.0 141.017807 100.0 143.033707 45.0 149.044205 25.0 159.029297 45.0 161.044296 300.0 179.054993 165.0 189.039703 28.0 219.049896 44.0 243.880096 37.0 261.889587 44.0 263.008606 23.0 298.451813 22.0 298.776886 21.0 303.845795 22.0 320.784698 280.0 321.7854 104.0 338.79541 999.0 339.120514 35.0 339.200104 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323558 PEPMASS=867.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 596.2098 Da; putative annotation: N/A; putative formula: C20H40N2O16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323558 SCANS=2019 124.016602 21.0 139.040207 15.0 152.011597 181.0 165.019501 22.0 173.060898 18.0 202.078796 74.0 210.068604 13.0 238.063599 75.0 253.087097 104.0 256.074097 35.0 271.097504 999.0 433.150299 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323559 PEPMASS=254.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hexanoic acid, 5-(acetylamino)-4-oxo- (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323559 SCANS=2020 58.0284 37.0 83.048798 19.0 98.059799 32.0 100.075401 99.0 124.075699 27.0 142.086197 196.0 144.065506 90.0 168.065704 28.0 169.013306 32.0 186.076401 999.0 208.058701 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323560 PEPMASS=464.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323560 SCANS=2021 50.998798 13.0 54.7113 14.0 61.9869 65.0 73.947098 14.0 80.181602 14.0 81.138397 16.0 107.0485 61.0 119.048798 36.0 153.054596 20.0 163.039093 470.0 181.035797 19.0 181.049393 102.0 195.065598 603.0 219.201508 17.0 227.107193 23.0 242.094498 21.0 243.102295 31.0 253.087997 48.0 271.0979 23.0 280.042786 22.0 285.113495 17.0 303.123688 999.0 379.140198 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323561 PEPMASS=499.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 256.0902 Da; putative annotation: N/A; putative formula: C7H16N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:3264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323561 SCANS=2022 55.4636 36.0 122.098 12.0 124.077301 82.0 156.0495 40.0 165.104294 26.0 166.088196 52.0 199.091507 22.0 200.075806 126.0 209.094498 45.0 211.091507 106.0 243.081894 999.0 255.083099 54.0 287.074493 10.0 499.170593 747.0 499.305511 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323562 PEPMASS=385.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 194.0583 Da; putative annotation: N/A; putative formula: C3H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:6342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323562 SCANS=2023 55.017399 11.0 57.033001 90.0 59.012299 28.0 71.012299 31.0 72.9916 12.0 75.007202 13.0 83.012199 11.0 84.020203 43.0 85.028 999.0 92.110001 16.0 103.002098 17.0 115.002403 14.0 129.017899 81.0 134.036499 28.0 147.0289 55.0 191.018906 218.0 193.049805 30.0 209.0298 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323563 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323563 SCANS=2024 56.896 12.0 57.033298 14.0 59.012501 488.0 68.819099 12.0 70.648102 39.0 71.012497 290.0 72.991798 17.0 85.027901 49.0 89.023102 139.0 95.012497 22.0 96.778603 18.0 101.023102 97.0 111.303398 13.0 113.022797 65.0 119.033401 56.0 125.994301 241.0 135.7677 15.0 141.018005 345.0 148.908493 15.0 179.054794 23.0 179.330902 13.0 200.926407 16.0 204.668503 16.0 251.818298 13.0 302.973389 30.0 306.059692 190.0 312.207886 13.0 321.082397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323564 PEPMASS=937.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-5-((6-O-((4-(2-hydroxypropan-2-yl)cyclohex-1-en-1-yl)carbonyl)-.beta.-D-glucopyranosyl)oxy)benzoic acid (delta mass: 440.1668 Da; putative annotation: N/A; putative formula: C26H32S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8214:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323564 SCANS=2025 124.016998 13.0 125.024002 169.0 161.025101 28.0 166.998398 15.0 168.006195 88.0 169.014008 744.0 170.018204 12.0 211.026199 12.0 313.054199 20.0 331.068298 88.0 439.159698 26.0 497.166901 999.0 498.173004 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323565 PEPMASS=879.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 440.158 Da; putative annotation: N/A; putative formula: C15H28N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323565 SCANS=2026 72.994797 11.0 97.028198 18.0 113.024597 126.0 125.023804 473.0 138.032196 11.0 141.020004 129.0 143.035797 21.0 177.092896 38.0 179.108505 13.0 191.106705 27.0 195.103104 26.0 202.062698 16.0 203.107697 11.0 213.1297 11.0 230.091202 20.0 231.137299 24.0 241.121506 27.0 246.053207 11.0 247.096298 23.0 248.106293 15.0 249.151306 12.0 259.135193 82.0 277.142487 22.0 281.136414 11.0 303.120697 46.0 321.134186 63.0 337.126312 12.0 339.144287 22.0 365.124298 53.0 383.135315 999.0 384.138306 86.0 395.135193 17.0 411.132599 82.0 412.132904 12.0 439.125702 319.0 440.128906 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323566 PEPMASS=337.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 164.1411 Da; putative annotation: N/A; putative formula: C9H16N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:6411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323566 SCANS=2027 59.012199 12.0 71.012199 11.0 72.991402 30.0 83.012199 14.0 85.027802 192.0 101.022598 17.0 111.007202 999.0 119.048698 12.0 129.017899 67.0 154.997192 176.0 163.038605 14.0 173.007904 233.0 191.018707 73.0 337.150604 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323567 PEPMASS=211.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:3049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323567 SCANS=2028 116.051697 23.0 121.030998 43.0 138.036102 11.0 139.043594 11.0 140.052704 157.0 141.046997 16.0 165.045593 71.0 166.056595 15.0 167.062302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323568 PEPMASS=597.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.2411 Da; putative annotation: N/A; putative formula: C16H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323568 SCANS=2029 59.012501 156.0 71.012398 57.0 89.023003 198.0 97.7192 12.0 101.023201 120.0 113.023499 57.0 119.033699 89.0 131.033707 19.0 143.034195 56.0 152.994705 40.0 161.045105 63.0 179.055893 309.0 236.104904 13.0 255.2323 28.0 271.210907 17.0 272.213501 14.0 279.232513 22.0 281.248108 66.0 282.252808 45.0 283.267395 38.0 293.178192 25.0 297.278503 30.0 298.282898 69.0 341.108612 999.0 523.362976 84.0 536.507019 47.0 537.509277 164.0 597.231323 16.0 597.307373 12.0 597.404419 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323569 PEPMASS=597.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.6611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323569 SCANS=2030 59.012501 136.0 66.201401 18.0 66.203499 19.0 71.012398 60.0 89.022903 175.0 101.023102 107.0 113.023399 64.0 115.038803 14.0 119.0336 90.0 131.0336 20.0 143.034195 44.0 149.044601 17.0 152.9944 18.0 161.044998 76.0 179.055801 303.0 236.104797 12.0 255.231705 34.0 271.210785 20.0 272.213409 12.0 279.232391 14.0 281.248108 40.0 281.268188 12.0 282.252899 17.0 283.265594 42.0 293.179901 36.0 297.281494 39.0 298.282898 64.0 341.10849 999.0 342.111603 17.0 523.362671 74.0 537.326721 12.0 537.509583 130.0 597.307129 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323570 PEPMASS=707.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 366.1168 Da; putative annotation: N/A; putative formula: C17H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:13992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323570 SCANS=2031 59.014198 630.0 71.013901 413.0 76.916901 237.0 85.029297 210.0 89.024597 554.0 101.024498 531.0 113.023903 414.0 119.033302 275.0 142.074295 228.0 161.046707 327.0 170.260498 241.0 171.119705 266.0 179.056198 479.0 257.705902 231.0 383.123108 665.0 503.168915 390.0 647.203003 999.0 665.208374 863.0 707.237183 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323571 PEPMASS=369.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 27.9959 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323571 SCANS=2032 44.998199 263.0 47.199402 75.0 53.0401 75.0 58.006802 75.0 59.011902 625.0 61.0261 75.0 61.987202 88.0 71.011597 351.0 72.0159 75.0 72.987602 88.0 83.008598 176.0 85.032303 88.0 87.009598 88.0 89.021599 999.0 97.022301 88.0 97.753197 75.0 97.9562 75.0 99.010597 75.0 101.020401 263.0 103.039001 75.0 111.018204 176.0 112.019897 88.0 113.024696 263.0 115.037201 75.0 115.320702 75.0 119.034103 263.0 131.036697 176.0 161.042496 88.0 162.046295 75.0 172.935898 75.0 176.986496 88.0 179.058502 88.0 192.967697 75.0 209.906296 75.0 211.003204 75.0 212.945007 88.0 219.985199 88.0 221.068405 75.0 230.876602 75.0 236.978897 75.0 239.9673 75.0 244.987396 75.0 248.973999 75.0 255.934006 75.0 262.994507 75.0 264.980988 75.0 278.957794 75.0 286.931213 75.0 289.013214 88.0 330.9823 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323572 PEPMASS=373.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 206.1132 Da; putative annotation: N/A; putative formula: C13H18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.LWS2_neg:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323572 SCANS=2033 81.035004 25.0 85.029701 12.0 99.044098 11.0 101.024002 17.0 119.050598 27.0 123.045097 247.0 124.047699 12.0 125.0243 61.0 145.028793 22.0 151.0047 21.0 161.047302 24.0 163.039993 33.0 165.092606 89.0 166.098007 13.0 167.035095 999.0 168.038498 45.0 173.046005 11.0 209.045303 11.0 329.087799 410.0 330.093201 26.0 373.153198 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323573 PEPMASS=334.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 116.0112 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323573 SCANS=2034 71.012299 92.0 71.048798 52.0 72.991699 49.0 82.952797 105.0 84.949799 19.0 85.028198 12.0 87.007202 10.0 88.039001 999.0 88.986504 27.0 89.023201 16.0 95.023697 13.0 96.007698 11.0 98.023003 15.0 99.0438 25.0 101.023102 12.0 114.054604 11.0 115.002403 34.0 115.038597 12.0 116.070297 22.0 119.023903 11.0 128.033905 20.0 132.044205 18.0 133.012894 54.0 146.080994 357.0 158.081299 12.0 218.102905 970.0 278.96579 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323574 PEPMASS=209.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 51.0134 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC11:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323574 SCANS=2035 140.053497 716.0 153.054199 809.0 154.062302 590.0 165.037704 531.0 165.041794 916.0 165.045898 361.0 165.045898 858.0 165.047897 473.0 166.037506 214.0 167.040207 546.0 167.056595 999.0 180.069107 473.0 180.231201 73.0 180.318695 73.0 181.055603 570.0 181.072693 341.0 181.072693 941.0 181.100494 273.0 182.179901 88.0 192.044998 726.0 192.060394 517.0 193.052597 867.0 196.073593 73.0 196.078094 570.0 208.672104 171.0 209.074005 400.0 209.078598 770.0 209.080902 473.0 209.083206 541.0 209.083206 785.0 209.085495 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323575 PEPMASS=726.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 547.4965 Da; putative annotation: N/A; putative formula: C35H65NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:9201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323575 SCANS=2036 55.017502 28.0 58.004601 29.0 59.009499 35.0 59.012501 999.0 60.722301 41.0 69.033401 25.0 69.737396 43.0 69.741501 93.0 71.012497 614.0 72.9916 42.0 78.957703 315.0 85.028099 60.0 87.0075 46.0 89.023003 347.0 95.012398 49.0 96.781303 25.0 101.023201 232.0 112.075203 34.0 113.023201 160.0 119.033501 228.0 131.033203 20.0 131.342606 20.0 138.855301 21.0 142.325607 19.0 143.033798 25.0 161.044296 42.0 179.054703 48.0 180.865204 24.0 182.180099 20.0 225.222107 109.0 271.228485 33.0 292.265198 26.0 293.118805 21.0 296.258789 39.0 310.219513 21.0 311.416687 23.0 546.489319 495.0 564.498901 223.0 581.338501 29.0 726.553284 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323576 PEPMASS=478.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Morphine-3-glucuronide (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323576 SCANS=2037 120.43 96.0 131.412704 151.0 131.4487 136.0 131.465698 253.0 131.473495 121.0 131.4785 332.0 131.498001 259.0 131.503494 300.0 131.508606 241.0 131.513596 292.0 131.533096 121.0 131.565994 86.0 131.615707 119.0 138.936005 114.0 155.264999 106.0 163.997406 104.0 175.024902 999.0 181.022705 97.0 183.047302 112.0 188.026993 91.0 202.324493 92.0 203.715103 114.0 227.9897 89.0 240.570404 93.0 241.537399 92.0 254.9823 121.0 273.577789 109.0 277.956604 103.0 302.139893 944.0 303.136108 104.0 402.74231 114.0 413.181 131.0 460.161499 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323577 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 152.1116 Da; putative annotation: N/A; putative formula: C10H17O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323577 SCANS=2038 85.029503 17.0 89.024399 12.0 101.024399 19.0 113.024399 103.0 131.034897 79.0 131.493896 10.0 131.503204 11.0 131.516403 10.0 157.014008 21.0 163.024597 21.0 175.024704 54.0 193.035202 999.0 285.133209 11.0 327.144806 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323578 PEPMASS=192.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323578 SCANS=2039 59.013699 57.0 71.013802 30.0 72.992996 46.0 75.008797 290.0 76.9543 29.0 85.029503 22.0 89.024399 47.0 103.0037 11.0 113.024101 15.0 116.972504 14.0 117.019501 28.0 135.030304 999.0 158.846405 48.0 192.9879 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323579 PEPMASS=351.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 153.9921 Da; putative annotation: N/A; putative formula: C7H6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Pl.la._1-C,8_01_16810:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323579 SCANS=2040 123.007896 45.0 138.0298 46.0 153.067703 17.0 166.992203 31.0 181.915405 10.0 182.023804 355.0 183.028397 30.0 197.046997 999.0 198.049194 98.0 199.051407 18.0 243.024002 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323580 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-2-E207_IR002_299:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323580 SCANS=2041 58.0042 49.0 59.0121 999.0 71.0121 536.0 72.991302 31.0 85.027496 67.0 87.006798 17.0 89.022598 427.0 101.022598 32.0 113.022697 78.0 120.019203 11.0 121.027802 672.0 131.033295 31.0 149.0439 15.0 181.048798 11.0 209.044495 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323581 PEPMASS=645.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitexin-2-O-rhamnoside (delta mass: 67.9904 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323581 SCANS=2042 59.014198 55.0 60.326698 11.0 64.128899 20.0 71.014099 17.0 89.025002 16.0 101.025002 14.0 182.229797 12.0 269.046509 11.0 281.046204 15.0 282.054413 15.0 285.041412 66.0 293.046814 999.0 311.05719 157.0 311.098694 16.0 323.059387 18.0 333.039001 53.0 341.068207 30.0 375.029114 12.0 405.048187 22.0 413.017212 17.0 413.089294 722.0 429.240509 10.0 435.058014 46.0 457.116486 48.0 479.09729 13.0 577.040527 14.0 577.158691 470.0 599.134583 18.0 645.111511 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323582 PEPMASS=1079.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 722.4284 Da; putative annotation: N/A; putative formula: C42H50N12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:4320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323582 SCANS=2043 53.283298 16.0 92.234802 16.0 138.126099 15.0 144.150299 18.0 179.1082 64.0 245.155899 71.0 271.135498 33.0 289.145905 52.0 311.201599 55.0 313.216492 104.0 339.197815 211.0 357.208405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323583 PEPMASS=387.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 175.0482 Da; putative annotation: N/A; putative formula: C6H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C1:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323583 SCANS=2044 50.104099 113.0 58.1203 126.0 59.7425 108.0 63.776798 117.0 67.6166 135.0 71.625801 112.0 77.109299 123.0 79.957703 999.0 80.9655 305.0 91.9758 175.0 111.983498 196.0 124.7882 136.0 132.046707 215.0 212.002808 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323584 PEPMASS=813.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-TRIPHOSPHATE (delta mass: 307.0836 Da; putative annotation: N/A; putative formula: HN23O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323584 SCANS=2045 70.899696 32.0 74.428703 22.0 78.957603 45.0 86.591202 15.0 112.557999 17.0 158.925201 999.0 176.935303 275.0 199.110794 17.0 238.891403 51.0 272.958801 77.0 306.074402 39.0 310.043701 20.0 347.365387 18.0 408.009308 652.0 409.011902 29.0 426.023102 145.0 487.977509 66.0 505.985107 550.0 506.990906 48.0 641.935608 21.0 667.071228 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323585 PEPMASS=613.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 440.1701 Da; putative annotation: N/A; putative formula: C23H28N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:6589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323585 SCANS=2046 67.261101 14.0 67.524101 13.0 72.991501 24.0 79.3703 15.0 85.027901 149.0 89.583397 15.0 101.023003 27.0 111.007401 999.0 124.906502 16.0 129.018097 66.0 154.997498 167.0 161.024506 17.0 173.008194 270.0 178.026596 19.0 209.807297 16.0 250.235199 17.0 267.072205 39.0 296.306305 16.0 372.753693 18.0 466.542694 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323586 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323586 SCANS=2047 51.738602 72.0 57.4585 94.0 59.014 976.0 59.234901 74.0 60.0084 96.0 65.837601 92.0 68.995903 213.0 71.014 502.0 71.017097 87.0 73.029503 215.0 76.244202 91.0 77.487701 94.0 77.565399 80.0 85.029503 177.0 85.878998 131.0 89.024696 159.0 100.716499 86.0 101.024597 372.0 113.024597 149.0 137.097397 167.0 139.113098 181.0 155.107895 553.0 161.045395 281.0 181.087097 165.0 183.102905 999.0 197.153595 94.0 199.098206 348.0 211.793198 110.0 226.080093 120.0 246.107697 102.0 267.108887 291.0 287.151093 383.0 327.681213 117.0 456.05719 128.0 479.216705 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323587 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 9.9838 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:249183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323587 SCANS=2048 63.021999 117.0 79.053902 117.0 81.033302 16.0 117.970001 24.0 122.037003 302.0 123.044601 890.0 124.0504 87.0 125.047997 138.0 127.375 70.0 136.923599 95.0 151.040207 999.0 152.042206 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323588 PEPMASS=547.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 372.132 Da; putative annotation: N/A; putative formula: C19H20N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:3300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323588 SCANS=2049 59.013199 29.0 71.013397 44.0 87.0084 38.0 115.0037 218.0 139.003403 11.0 156.996506 19.0 157.014404 36.0 175.024902 999.0 201.019394 27.0 371.125488 13.0 397.1073 14.0 429.128601 43.0 485.158386 21.0 487.141602 24.0 487.328796 23.0 529.146729 14.0 547.155579 143.0 547.348511 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323589 PEPMASS=357.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid (delta mass: 190.0106 Da; putative annotation: N/A; putative formula: C10H8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323589 SCANS=2050 69.008102 31.0 69.008301 73.0 69.008598 119.0 69.008904 131.0 69.009102 90.0 69.009399 48.0 96.0186 29.0 96.019096 100.0 96.019501 195.0 96.019897 290.0 96.020401 271.0 96.020798 170.0 96.021301 76.0 96.021698 22.0 97.003197 28.0 97.003601 50.0 97.004097 67.0 97.004601 53.0 97.004997 31.0 124.0121 20.0 124.012703 57.0 124.013397 207.0 124.014 518.0 124.014702 854.0 124.015297 999.0 124.015999 714.0 124.016602 392.0 124.017303 121.0 124.017998 36.0 124.0186 20.0 125.017403 23.0 125.018097 38.0 125.018799 42.0 125.019402 28.0 142.024307 16.0 142.025101 27.0 142.025894 32.0 142.026703 23.0 167.0168 18.0 167.017807 60.0 167.018799 201.0 167.019806 377.0 167.020798 543.0 167.021896 483.0 167.022903 297.0 167.023895 126.0 167.024902 35.0 168.0233 23.0 168.024307 32.0 168.025299 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323590 PEPMASS=655.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 314.1212 Da; putative annotation: N/A; putative formula: C11H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:4800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323590 SCANS=2051 59.013199 65.0 71.013397 87.0 89.0242 225.0 101.024399 77.0 113.024399 58.0 119.034897 96.0 131.035004 14.0 143.035004 19.0 151.060898 26.0 161.045898 25.0 179.056305 123.0 313.114105 999.0 341.108887 434.0 655.231079 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323591 PEPMASS=425.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 67.9913 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8247:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323591 SCANS=2052 136.985504 83.0 253.0047 61.0 270.998596 80.0 274.975006 126.0 327.120392 212.0 342.152802 244.0 357.169098 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323592 PEPMASS=263.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323592 SCANS=2053 82.030602 39.0 84.047501 12.0 100.076897 22.0 110.023102 27.0 112.040001 75.0 112.073601 14.0 116.073898 45.0 127.088303 139.0 130.091705 31.0 140.110107 37.0 153.104095 20.0 154.090607 37.0 155.082504 39.0 155.124802 27.0 165.100494 14.0 181.063507 11.0 181.095093 49.0 181.135605 11.0 183.114304 732.0 183.148499 28.0 226.377106 12.0 227.103104 999.0 227.135895 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323593 PEPMASS=625.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 354.1832 Da; putative annotation: N/A; putative formula: C22H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:4093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323593 SCANS=2054 124.016602 40.0 139.040298 23.0 152.011597 335.0 165.019501 28.0 173.060806 22.0 173.5 48.0 202.078796 195.0 202.0961 37.0 202.100403 22.0 210.068497 32.0 238.063705 115.0 253.087097 122.0 256.074188 49.0 271.097595 999.0 353.175812 17.0 625.287781 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323594 PEPMASS=280.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 68.0803 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323594 SCANS=2055 79.957703 267.0 80.965599 211.0 83.050697 59.0 102.056602 97.0 128.036102 116.0 132.046204 144.0 146.046707 169.0 151.040802 13.0 212.003799 999.0 280.087708 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323595 PEPMASS=231.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.9942 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200229_SSA_BFBlank_neg_2:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323595 SCANS=2056 60.924702 11.0 83.005501 10.0 89.299301 10.0 99.926201 31.0 100.933601 15.0 115.920898 45.0 134.962402 11.0 143.951996 72.0 144.923599 28.0 151.041397 17.0 175.942505 20.0 187.941895 999.0 231.872894 28.0 231.931702 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323596 PEPMASS=395.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 54.0075 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run594:scan:4200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323596 SCANS=2057 58.0467 40.0 58.662701 38.0 59.013199 405.0 60.087002 39.0 60.4897 39.0 68.066101 40.0 71.013298 600.0 72.9925 79.0 85.029297 60.0 87.008102 63.0 89.024101 569.0 95.013496 64.0 101.0243 300.0 113.0243 130.0 119.034897 175.0 125.055298 52.0 144.864197 47.0 151.060593 172.0 162.702805 50.0 179.056107 335.0 313.114288 999.0 335.095703 162.0 392.751801 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323597 PEPMASS=979.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 501.285 Da; putative annotation: N/A; putative formula: C28H43N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323597 SCANS=2058 78.9589 12.0 140.010895 13.0 140.012497 13.0 196.030807 26.0 196.033401 59.0 196.035995 94.0 196.038605 103.0 196.041199 70.0 196.0439 36.0 196.046402 11.0 214.044205 17.0 214.047104 26.0 214.050095 26.0 214.053101 17.0 281.221313 11.0 281.225708 15.0 281.230194 39.0 281.234711 139.0 281.239197 429.0 281.243591 749.0 281.248108 999.0 281.252594 803.0 281.256989 476.0 281.261505 170.0 281.265991 47.0 281.270508 16.0 281.274994 14.0 282.239288 17.0 282.243805 44.0 282.248291 72.0 282.252808 84.0 282.257294 60.0 282.26181 33.0 478.258789 19.0 478.268707 66.0 478.278687 138.0 478.288605 215.0 478.298492 218.0 478.308411 141.0 478.318298 69.0 478.328186 20.0 479.282593 17.0 479.292603 26.0 479.30249 26.0 479.3125 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323598 PEPMASS=287.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 152.0021 Da; putative annotation: N/A; putative formula: C2N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:9695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323598 SCANS=2059 50.431599 44.0 51.247501 49.0 54.033001 51.0 55.535599 52.0 57.395 47.0 59.518501 49.0 67.084602 51.0 98.689201 62.0 103.460403 62.0 120.6577 55.0 126.334801 69.0 129.666595 63.0 135.044693 302.0 135.079803 66.0 151.003601 314.0 152.007095 75.0 157.382294 59.0 158.9785 66.0 169.646805 63.0 174.9561 71.0 184.025497 70.0 225.149399 100.0 237.452805 70.0 240.174103 68.0 242.036102 128.0 243.032303 999.0 244.035004 169.0 259.984802 60.0 268.873596 65.0 287.150391 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323599 PEPMASS=343.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 194.1306 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:8550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323599 SCANS=2060 59.017502 398.0 71.016197 237.0 85.031601 42.0 89.026199 999.0 90.0289 16.0 101.025497 33.0 113.024696 62.0 119.035301 28.0 131.035995 75.0 149.046005 191.0 164.075195 15.0 171.102798 21.0 193.124405 275.0 194.127701 41.0 209.117905 40.0 211.1315 19.0 229.1436 12.0 307.191101 14.0 325.202087 10.0 333.211487 13.0 343.178497 108.0 343.215912 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323600 PEPMASS=435.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 254.1872 Da; putative annotation: N/A; putative formula: C15H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323600 SCANS=2061 59.015099 88.0 71.0168 168.0 73.030296 97.0 85.027901 18.0 89.025299 215.0 101.025299 172.0 113.024101 61.0 118.678299 41.0 119.034302 198.0 119.050003 999.0 131.0336 87.0 137.098495 44.0 145.025803 262.0 145.034698 46.0 155.107895 95.0 163.059906 182.0 177.053497 51.0 181.070496 776.0 248.1828 60.0 273.165314 188.0 290.183502 469.0 290.196808 210.0 316.163788 422.0 435.220886 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323601 PEPMASS=661.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 486.3334 Da; putative annotation: N/A; putative formula: C24H47N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323601 SCANS=2062 50.623299 36.0 55.0173 55.0 57.033001 139.0 59.012402 139.0 71.012299 216.0 72.635101 58.0 72.991699 288.0 75.007401 898.0 83.012398 60.0 85.028099 999.0 87.007401 81.0 89.023102 58.0 90.123802 50.0 91.798599 325.0 95.012703 111.0 99.007301 111.0 102.205498 53.0 109.028503 59.0 113.023102 940.0 116.010201 280.0 117.8573 52.0 121.2761 54.0 133.028198 94.0 135.043701 706.0 136.047501 79.0 157.013107 159.0 161.023407 365.0 175.0233 90.0 179.0336 271.0 197.044006 98.0 294.122803 54.0 408.459991 53.0 437.304291 103.0 485.322906 255.0 486.317688 60.0 645.517212 65.0 661.357971 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323602 PEPMASS=402.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 207.9247 Da; putative annotation: N/A; putative formula: C3N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323602 SCANS=2063 50.4674 19.0 54.956402 17.0 69.5746 18.0 69.898003 19.0 79.190201 17.0 95.735199 18.0 114.951401 35.0 115.9207 160.0 122.964104 42.0 132.961197 28.0 144.742599 21.0 158.940903 999.0 160.626694 19.0 194.917496 411.0 207.171494 20.0 240.894806 22.0 250.114304 17.0 273.422913 20.0 284.435791 19.0 336.815887 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323603 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B12:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323603 SCANS=2064 52.469299 112.0 56.450199 136.0 56.9137 117.0 57.395 113.0 59.0131 594.0 62.7318 132.0 71.013298 262.0 73.028801 631.0 74.978302 127.0 87.532303 128.0 89.024101 550.0 99.6577 144.0 101.024498 342.0 113.024696 259.0 119.034798 202.0 125.097099 912.0 169.087494 787.0 169.100204 168.0 205.877899 153.0 269.140808 263.0 287.149689 999.0 377.993713 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323604 PEPMASS=683.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 180.0613 Da; putative annotation: N/A; putative formula: C10H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323604 SCANS=2065 59.0131 603.0 61.9874 58.0 69.033897 31.0 71.012901 570.0 73.028999 590.0 73.033096 17.0 81.034103 55.0 83.013298 153.0 85.028702 81.0 87.008102 51.0 89.024002 533.0 95.013298 52.0 97.029099 381.0 99.008102 10.0 99.044601 11.0 101.024002 992.0 113.024399 279.0 115.039497 86.0 119.0345 239.0 119.043198 11.0 125.023903 54.0 131.034805 46.0 143.0345 186.0 149.046204 12.0 161.034393 14.0 161.045593 999.0 179.056702 478.0 221.065598 416.0 221.088196 14.0 263.074402 60.0 281.087494 39.0 341.110596 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323605 PEPMASS=531.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-diphosphate (delta mass: 129.0775 Da; putative annotation: N/A; putative formula: C2H7N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323605 SCANS=2066 78.958199 91.0 110.035698 23.0 158.924393 190.0 176.936493 16.0 272.953796 35.0 290.967896 42.0 304.033691 77.0 304.044891 11.0 322.044098 41.0 359.000488 17.0 383.998688 208.0 402.010498 999.0 531.088684 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323606 PEPMASS=615.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.1732 Da; putative annotation: N/A; putative formula: C22H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323606 SCANS=2067 52.199902 33.0 54.961399 31.0 57.033001 102.0 57.973999 41.0 59.009701 41.0 59.012402 665.0 61.199402 33.0 70.908897 30.0 71.012299 499.0 75.007301 270.0 76.109596 34.0 78.957603 360.0 89.023003 999.0 96.958801 83.0 96.968102 156.0 99.043999 167.0 101.023102 358.0 113.022903 242.0 119.0336 301.0 123.412399 32.0 125.023399 63.0 127.049698 48.0 131.033997 71.0 136.200302 34.0 143.033707 92.0 151.0392 68.0 161.044296 75.0 167.032593 38.0 171.064896 64.0 175.097504 62.0 179.055405 285.0 179.174194 39.0 179.7621 36.0 181.007904 36.0 211.096802 277.0 285.194305 54.0 321.173889 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323607 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0265 Da; putative annotation: 3-Hydroxyglutaric acid; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323607 SCANS=2068 50.549599 55.0 53.719299 58.0 57.034 97.0 59.0131 277.0 62.8629 64.0 71.013397 481.0 72.930702 65.0 72.992599 76.0 81.437798 61.0 85.029099 999.0 85.160103 74.0 89.024399 424.0 96.960098 132.0 99.008698 236.0 100.1101 75.0 101.024803 167.0 104.9618 63.0 113.0243 121.0 119.034798 220.0 119.718498 72.0 133.029602 108.0 147.029907 412.0 156.191406 69.0 161.024002 465.0 166.844696 82.0 169.542404 72.0 179.056 261.0 244.281097 70.0 309.083801 99.0 309.174286 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323608 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 226.1203 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E5:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323608 SCANS=2069 51.868599 24.0 53.696098 25.0 59.010399 38.0 59.013199 738.0 59.016102 37.0 71.013397 317.0 73.028999 84.0 85.029198 52.0 89.0242 304.0 101.024399 163.0 113.024597 99.0 119.035202 105.0 122.898003 34.0 152.084106 47.0 153.020004 63.0 153.091904 94.0 161.045395 85.0 163.113205 75.0 168.042603 160.0 179.055893 50.0 181.123703 407.0 183.066803 143.0 187.0979 37.0 197.0457 45.0 205.1241 38.0 223.135406 36.0 225.113403 999.0 243.123398 41.0 370.545502 36.0 405.177399 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323609 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 270.1472 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323609 SCANS=2070 57.033199 31.0 59.0126 999.0 59.0154 22.0 71.012604 165.0 72.991997 20.0 73.039497 41.0 74.0233 29.0 78.957703 13.0 85.028 37.0 87.007599 17.0 87.055 53.0 88.039001 26.0 89.023201 330.0 91.796898 34.0 91.803299 17.0 93.033096 15.0 95.012497 17.0 96.9589 14.0 99.0075 13.0 99.0439 112.0 101.023201 121.0 109.015701 27.0 113.023201 88.0 116.070503 38.0 119.033897 97.0 123.044296 23.0 127.050499 14.0 130.086304 115.0 137.023499 32.0 144.076797 26.0 147.044006 21.0 152.011093 15.0 161.023697 20.0 164.071304 57.0 165.127594 77.0 167.034195 25.0 177.102402 15.0 186.124405 27.0 189.128296 17.0 207.138397 164.0 209.117798 508.0 225.149307 142.0 239.153107 12.0 251.128906 108.0 257.161713 15.0 269.139587 670.0 357.145599 35.0 405.213806 20.0 413.277588 28.0 449.2034 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323610 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0682 Da; putative annotation: METHYL GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323610 SCANS=2071 53.717602 215.0 59.0131 999.0 71.013298 869.0 71.513 212.0 72.7565 204.0 72.992599 210.0 84.605698 243.0 85.029099 923.0 87.008598 221.0 89.0243 863.0 92.7845 199.0 96.003197 222.0 101.024399 275.0 113.024597 297.0 119.035301 272.0 134.037506 242.0 161.046402 322.0 179.056 505.0 295.139191 641.0 297.128296 220.0 310.493988 228.0 347.207397 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323611 PEPMASS=267.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 106.9857 Da; putative annotation: N/A; putative formula: CHNO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_E1_F2:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323611 SCANS=2072 57.1068 11.0 61.987801 24.0 65.844902 11.0 77.623299 10.0 79.751701 11.0 98.722198 11.0 105.033997 13.0 114.740898 11.0 116.049797 11.0 116.148499 12.0 132.044907 42.0 133.028793 29.0 138.449707 12.0 159.032501 51.0 160.0401 999.0 160.051605 17.0 171.122101 11.0 173.457397 46.0 179.222305 10.0 204.029495 48.0 226.410004 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323612 PEPMASS=394.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 219.1109 Da; putative annotation: N/A; putative formula: C9H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323612 SCANS=2073 52.2103 25.0 55.502102 24.0 56.812698 29.0 59.0135 43.0 71.014 45.0 72.992996 50.0 73.012604 33.0 79.611099 31.0 80.971001 29.0 85.029198 93.0 88.0401 113.0 89.038399 29.0 90.985298 40.0 92.062897 41.0 92.687103 30.0 95.013702 55.0 102.811203 27.0 113.016296 39.0 113.0243 999.0 131.035095 55.0 133.013901 37.0 148.100494 30.0 175.024597 404.0 203.536499 32.0 218.103699 251.0 229.223099 32.0 252.461594 33.0 394.140503 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323613 PEPMASS=449.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.1697 Da; putative annotation: N/A; putative formula: C14H27O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_AfricanAmericanPlasma:scan:5712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323613 SCANS=2074 51.9174 23.0 52.921398 21.0 53.208199 20.0 59.0135 47.0 59.7612 26.0 62.150299 22.0 64.438904 22.0 65.1371 25.0 65.195297 22.0 71.013901 30.0 72.992897 72.0 74.359497 24.0 85.029404 98.0 89.0243 47.0 95.013802 70.0 96.9692 25.0 103.003601 51.0 103.378799 28.0 113.024399 999.0 131.035004 39.0 133.014099 134.0 140.276306 30.0 151.002304 28.0 159.118103 38.0 172.952301 32.0 175.024704 465.0 175.038895 21.0 193.036301 43.0 205.123596 66.0 255.233307 62.0 256.236115 126.0 274.362091 31.0 278.984406 31.0 313.2388 123.0 344.978912 39.0 381.156006 140.0 385.22229 32.0 448.97229 29.0 449.246399 40.0 449.30249 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323614 PEPMASS=395.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Tyr (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:3746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323614 SCANS=2075 71.024902 30.0 163.038696 15.0 163.088699 25.0 168.324097 11.0 180.066803 47.0 191.082596 105.0 221.092896 23.0 266.11911 11.0 283.145996 28.0 327.13501 999.0 349.116791 45.0 395.120697 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323615 PEPMASS=449.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.1186 Da; putative annotation: N/A; putative formula: C20H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_HypertriglyceridemicPlasma:scan:5673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323615 SCANS=2076 54.937599 20.0 57.534599 17.0 57.5653 17.0 59.013401 43.0 59.111099 21.0 71.013603 50.0 72.992897 80.0 85.029404 184.0 89.024101 63.0 95.013702 47.0 95.323799 21.0 100.685997 18.0 103.0037 24.0 111.999397 20.0 112.007202 21.0 113.016296 32.0 113.024399 999.0 115.003304 31.0 129.019394 34.0 131.035095 37.0 133.014206 127.0 136.700394 25.0 157.014603 45.0 159.117905 67.0 161.449997 24.0 175.024704 388.0 193.035797 91.0 205.123993 75.0 256.23819 52.0 313.239502 71.0 381.155212 122.0 448.981293 28.0 449.233795 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323616 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.131 Da; putative annotation: N/A; putative formula: C14H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323616 SCANS=2077 57.034302 12.0 59.013599 42.0 71.013702 34.0 72.992996 56.0 73.029297 15.0 75.008698 14.0 85.029404 187.0 89.0243 28.0 95.013702 59.0 99.008598 14.0 101.024399 25.0 103.003601 47.0 113.024399 999.0 115.002998 11.0 129.019501 18.0 131.034897 44.0 133.014099 19.0 157.013901 18.0 175.024597 217.0 179.143906 30.0 193.035202 112.0 223.133804 258.0 267.12381 287.0 267.196289 13.0 443.223999 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323617 PEPMASS=1251.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385380-02!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 626.1438 Da; putative annotation: N/A; putative formula: C35H22N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3182:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323617 SCANS=2078 151.003098 15.0 169.014603 11.0 179.002106 27.0 216.040604 12.0 255.030106 31.0 271.025208 120.0 272.033386 41.0 299.016388 43.0 300.027802 983.0 301.0336 295.0 302.040802 14.0 625.14032 999.0 626.143494 220.0 627.144287 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323618 PEPMASS=233.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 87.0584 Da; putative annotation: N/A; putative formula: C4H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5B:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323618 SCANS=2079 57.4548 18.0 75.3508 16.0 85.717903 17.0 136.4478 17.0 144.045105 283.0 145.048203 348.0 145.053696 37.0 146.051407 337.0 146.056396 25.0 147.059601 129.0 154.947098 37.0 158.143997 18.0 161.919296 19.0 173.463699 54.0 188.985306 86.0 193.210205 15.0 217.093704 156.0 218.096497 999.0 233.119995 375.0 233.1539 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323619 PEPMASS=238.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-Inositol (delta mass: 59.938 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_F6_F12:scan:3717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323619 SCANS=2080 71.013496 26.0 83.0131 12.0 85.029198 44.0 87.008499 228.0 89.023697 12.0 97.029198 27.0 99.008499 54.0 101.0242 20.0 113.023697 12.0 117.018997 52.0 125.024101 35.0 129.018799 11.0 141.017197 26.0 159.029404 23.0 161.045197 257.0 173.464401 10.0 177.039597 12.0 179.055695 999.0 179.063995 14.0 179.069397 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323620 PEPMASS=445.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 294.1452 Da; putative annotation: N/A; putative formula: C13H14N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:12242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323620 SCANS=2081 42.926899 116.0 50.618099 140.0 59.013901 276.0 61.9884 180.0 71.014198 251.0 81.917198 140.0 88.040497 272.0 89.024803 353.0 101.025497 139.0 104.203903 128.0 107.852303 146.0 146.551407 137.0 151.061203 999.0 283.104492 617.0 288.709015 144.0 401.180603 292.0 445.220001 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323621 PEPMASS=539.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 330.0601 Da; putative annotation: N/A; putative formula: C14H10N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:4781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323621 SCANS=2082 57.032902 18.0 84.019897 11.0 85.027802 288.0 129.0177 30.0 133.012497 17.0 147.028793 26.0 167.019806 88.0 179.033905 17.0 191.0186 235.0 209.029404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323622 PEPMASS=287.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Thr (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S1_W1:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323622 SCANS=2083 56.015701 22.0 74.0261 140.0 83.023499 27.0 87.056801 138.0 88.043297 28.0 99.056999 39.0 104.038597 81.0 116.068703 43.0 131.046005 999.0 140.034698 12.0 143.051407 71.0 145.061096 48.0 161.057098 517.0 175.070602 79.0 205.084396 646.0 243.138901 62.0 269.115814 16.0 287.088013 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323623 PEPMASS=304.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 135.9813 Da; putative annotation: N/A; putative formula: C7H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_06:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323623 SCANS=2084 59.013802 51.0 61.988998 30.0 77.041199 50.0 98.0252 38.0 107.0373 39.0 108.046501 208.0 121.029503 31.0 121.052597 115.0 122.061699 810.0 123.036201 42.0 138.055695 269.0 149.045807 93.0 150.0401 70.0 150.055099 999.0 166.052795 270.0 168.064804 946.0 190.020401 26.0 201.073196 27.0 244.075806 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323624 PEPMASS=411.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 70.0064 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323624 SCANS=2085 59.012798 999.0 71.012703 793.0 73.397903 174.0 84.838997 171.0 85.028397 203.0 87.008102 232.0 89.023399 857.0 99.4133 165.0 101.023399 342.0 113.023399 507.0 119.034103 249.0 125.023003 200.0 128.034698 596.0 154.0616 247.0 154.257507 177.0 161.045502 239.0 208.436203 162.0 220.787003 179.0 221.217194 212.0 226.757202 166.0 254.626404 200.0 346.780792 187.0 411.146088 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323625 PEPMASS=307.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_E7_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323625 SCANS=2086 58.0284 136.0 87.055 57.0 102.955399 22.0 151.050201 28.0 166.097702 150.0 168.076904 770.0 195.124405 38.0 239.114807 999.0 307.194794 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323626 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 92.0988 Da; putative annotation: N/A; putative formula: C8H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:8562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323626 SCANS=2087 50.811901 156.0 50.890598 161.0 51.479698 154.0 51.844799 144.0 53.177898 159.0 53.460499 177.0 53.7001 169.0 57.2015 179.0 58.149502 178.0 59.013 619.0 59.948898 172.0 62.047298 175.0 63.679798 174.0 70.684097 220.0 71.0131 840.0 82.171501 197.0 86.426003 217.0 89.024002 999.0 91.914597 229.0 97.291901 210.0 101.0242 860.0 107.384598 186.0 107.675903 181.0 113.0243 448.0 119.034698 517.0 140.098907 210.0 155.882507 228.0 161.045593 623.0 164.469803 232.0 179.056396 520.0 193.916702 214.0 223.425201 219.0 224.252701 227.0 253.518906 208.0 297.167999 248.0 299.991302 715.0 300.998505 842.0 321.077698 360.0 341.110809 222.0 387.203094 330.0 432.079803 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323627 PEPMASS=449.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 270.1827 Da; putative annotation: N/A; putative formula: C15H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:10992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323627 SCANS=2088 52.766499 70.0 53.6912 71.0 57.382702 90.0 57.650101 85.0 59.0131 474.0 60.355301 87.0 71.013298 454.0 76.756302 79.0 85.028999 121.0 87.518097 103.0 89.024002 999.0 91.913696 139.0 101.0243 262.0 101.390602 98.0 113.024399 235.0 119.034698 535.0 125.0243 109.0 125.8377 87.0 130.036102 84.0 135.008698 104.0 149.603699 92.0 151.003601 103.0 153.018997 88.0 161.0457 280.0 169.014297 133.0 179.055801 422.0 200.241394 97.0 241.984604 87.0 242.059296 247.0 243.065598 105.0 271.487701 111.0 277.129791 389.0 405.120087 134.0 440.663513 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323628 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:4348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323628 SCANS=2089 51.181099 124.0 52.946301 132.0 59.0131 427.0 61.400101 144.0 61.563801 130.0 64.087196 140.0 71.013298 378.0 78.468498 136.0 80.376701 142.0 87.338097 143.0 87.571198 168.0 88.289597 177.0 89.024101 999.0 92.590302 187.0 101.024002 267.0 113.024696 191.0 113.3004 154.0 119.035004 429.0 154.113693 157.0 164.857193 191.0 165.055603 201.0 179.056503 315.0 191.035202 590.0 251.521606 170.0 265.604706 151.0 275.019714 205.0 279.673889 163.0 334.986389 166.0 341.108093 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323629 PEPMASS=413.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 234.1113 Da; putative annotation: N/A; putative formula: C11H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323629 SCANS=2090 57.034302 11.0 59.013901 612.0 71.014297 322.0 71.020401 25.0 89.024002 999.0 101.024696 248.0 113.022903 112.0 119.034599 33.0 131.033005 17.0 143.037094 108.0 149.041 55.0 153.067001 250.0 161.047104 209.0 165.062897 77.0 179.053696 591.0 233.104797 206.0 233.119904 46.0 255.1745 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323630 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323630 SCANS=2091 55.017799 48.0 58.0051 18.0 59.012798 999.0 59.016399 20.0 71.012802 581.0 72.992104 49.0 73.028198 41.0 74.023499 37.0 83.012802 60.0 85.028603 109.0 87.007698 113.0 87.055199 23.0 89.016998 20.0 89.023399 848.0 89.0299 19.0 93.033501 79.0 99.007401 25.0 101.016197 19.0 101.023399 366.0 111.007401 47.0 111.043701 36.0 113.023499 90.0 121.914299 20.0 125.023399 20.0 128.034302 18.0 129.018204 56.0 131.0336 26.0 143.034195 22.0 143.960907 27.0 144.981094 64.0 159.028198 24.0 160.8918 81.0 160.974197 21.0 161.972107 21.0 162.991394 24.0 172.975998 48.0 173.0439 114.0 187.008102 30.0 190.986206 35.0 191.054596 25.0 203.067001 92.0 203.102905 22.0 214.985596 36.0 215.055099 22.0 232.9711 26.0 232.996704 28.0 233.029907 65.0 233.065201 366.0 233.110306 102.0 233.1548 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323631 PEPMASS=677.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 336.194 Da; putative annotation: N/A; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:11390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323631 SCANS=2092 51.1521 84.0 52.095402 92.0 56.450901 77.0 59.013199 526.0 60.911701 79.0 62.909901 77.0 65.039101 127.0 65.340599 84.0 71.013298 484.0 74.389397 123.0 80.657303 81.0 87.008499 150.0 89.0242 999.0 91.913498 390.0 97.065598 393.0 101.0243 277.0 112.985802 136.0 113.024399 312.0 113.908401 94.0 116.928703 127.0 119.034798 498.0 121.066002 265.0 125.097099 175.0 128.5634 97.0 130.7397 98.0 143.035004 206.0 161.118301 112.0 169.014297 156.0 179.055603 197.0 182.354797 108.0 185.118103 504.0 191.752197 93.0 196.295197 119.0 209.118301 155.0 211.133499 187.0 215.128906 127.0 222.891205 93.0 232.243607 99.0 235.133896 396.0 243.004196 100.0 249.056503 88.0 289.181305 141.0 307.191315 262.0 323.227905 113.0 341.107697 250.0 375.598114 100.0 398.83551 111.0 542.977722 114.0 573.802124 133.0 595.418579 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323632 PEPMASS=336.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 143.0373 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323632 SCANS=2093 59.013302 218.0 71.013298 118.0 72.992599 249.0 73.028999 94.0 75.008202 11.0 85.029198 200.0 89.024101 131.0 95.013603 48.0 99.008698 22.0 101.0243 120.0 103.003601 155.0 113.024498 530.0 114.027802 16.0 116.050697 34.0 129.019394 30.0 131.035004 150.0 133.014206 35.0 149.045502 11.0 157.014206 38.0 160.040405 56.0 163.024902 27.0 175.024704 63.0 193.035294 999.0 194.038498 32.0 336.148712 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323633 PEPMASS=418.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 243.0567 Da; putative annotation: N/A; putative formula: C10H13NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323633 SCANS=2094 57.034 30.0 59.013302 54.0 71.013397 64.0 72.992699 55.0 73.028999 62.0 75.008301 26.0 85.029198 354.0 87.008598 12.0 95.013702 101.0 99.008598 20.0 101.024399 32.0 103.003601 19.0 113.024498 999.0 114.027901 27.0 115.003799 32.0 122.028198 57.0 124.0075 13.0 129.019699 23.0 131.035095 50.0 157.014404 25.0 165.055496 20.0 172.053299 21.0 175.024902 132.0 198.059402 960.0 199.062897 43.0 242.049301 702.0 243.051193 27.0 349.053314 60.0 350.055389 21.0 350.164703 14.0 417.175598 59.0 418.167511 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323634 PEPMASS=596.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 421.0788 Da; putative annotation: N/A; putative formula: C16H16N5O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323634 SCANS=2095 57.033699 14.0 59.012901 32.0 71.0131 55.0 72.992401 81.0 85.028999 250.0 89.023804 12.0 95.013496 80.0 103.003502 13.0 113.024399 999.0 114.027702 12.0 115.003899 26.0 131.035095 21.0 133.014496 28.0 141.001602 84.0 154.995697 10.0 164.075607 11.0 175.024796 369.0 192.973404 25.0 197.9991 11.0 198.059494 75.0 240.106598 12.0 284.096405 297.0 285.098907 13.0 298.111786 110.0 352.083099 27.0 460.126892 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323635 PEPMASS=1288.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309019 Feruloyl quinic acid (isomer of 887, 888) (delta mass: 921.0302 Da; putative annotation: N/A; putative formula: C35H23N9O14S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323635 SCANS=2096 117.035103 15.0 134.037292 272.0 135.041199 10.0 149.060394 42.0 155.035004 33.0 173.046097 63.0 191.057007 72.0 193.050705 999.0 194.054901 46.0 367.104797 333.0 368.109985 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323636 PEPMASS=225.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323636 SCANS=2097 72.045403 19.0 127.051201 224.0 140.0466 124.0 154.062103 328.0 183.0522 32.0 197.067902 999.0 225.062897 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323637 PEPMASS=343.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.9584 Da; putative annotation: N/A; putative formula: C3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323637 SCANS=2098 59.013802 565.0 71.013802 697.0 89.024696 999.0 95.050201 262.0 101.0243 210.0 109.8032 164.0 113.024101 339.0 115.475304 181.0 119.034599 324.0 125.024002 222.0 132.655807 183.0 161.0242 214.0 161.044205 232.0 177.014099 354.0 179.050995 305.0 181.045105 990.0 186.382004 178.0 207.131104 193.0 213.305695 405.0 219.976196 202.0 227.663498 189.0 304.809814 561.0 304.844604 198.0 343.164886 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323638 PEPMASS=340.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 161.8878 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323638 SCANS=2099 55.018902 24.0 57.0345 32.0 58.0061 55.0 59.013901 999.0 59.021 15.0 71.014 636.0 72.993202 60.0 73.029701 15.0 83.014099 18.0 85.029701 82.0 87.008797 29.0 89.024597 699.0 95.014099 27.0 101.024597 271.0 113.024498 199.0 119.035103 279.0 131.035294 50.0 143.035202 76.0 149.045593 31.0 161.045593 75.0 179.050797 228.0 213.326004 19.0 304.833313 12.0 341.062286 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323639 PEPMASS=189.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323639 SCANS=2100 71.013397 16.0 81.034203 22.0 87.0084 36.0 99.045403 13.0 109.029404 185.0 125.024498 130.0 127.0401 398.0 143.034805 49.0 153.019302 140.0 171.029907 999.0 189.040497 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323640 PEPMASS=566.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 224.2159 Da; putative annotation: N/A; putative formula: C15H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323640 SCANS=2101 57.034698 41.0 58.029999 28.0 59.014 68.0 84.0457 510.0 100.040703 107.0 239.238602 174.0 253.254303 27.0 268.265289 42.0 282.281006 11.0 294.281006 196.0 300.291809 31.0 308.296692 22.0 310.276093 158.0 324.292114 34.0 328.286194 12.0 342.302185 999.0 356.318207 117.0 550.520081 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323641 PEPMASS=921.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 746.239 Da; putative annotation: N/A; putative formula: C32H46N2O14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_U:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323641 SCANS=2102 57.033699 15.0 59.013 52.0 63.961601 11.0 64.969498 25.0 71.013199 62.0 72.9925 78.0 73.0289 12.0 85.028999 250.0 89.024002 20.0 95.013603 88.0 99.008499 14.0 103.003502 28.0 113.024399 999.0 114.027702 21.0 115.003601 43.0 129.019302 13.0 131.034897 26.0 133.014206 47.0 139.993805 10.0 141.001602 105.0 157.014206 19.0 164.075195 19.0 175.024796 414.0 198.059494 110.0 240.106201 24.0 284.096191 400.0 285.099304 22.0 460.127686 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323642 PEPMASS=828.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 649.6356 Da; putative annotation: N/A; putative formula: C38H79N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323642 SCANS=2103 58.004902 12.0 59.012699 999.0 71.012802 639.0 72.991997 16.0 73.028503 16.0 83.012901 17.0 85.028503 41.0 87.007797 34.0 88.039497 11.0 89.023499 913.0 95.012901 27.0 101.023598 656.0 113.023804 290.0 119.034401 243.0 131.034393 44.0 143.0345 42.0 149.0457 19.0 161.045197 26.0 179.055603 28.0 281.247589 71.0 282.251007 15.0 282.27951 108.0 337.347198 97.0 339.325012 16.0 365.340607 21.0 367.355591 14.0 368.3591 13.0 383.352203 34.0 408.383301 29.0 648.631287 258.0 666.641174 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323643 PEPMASS=416.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 237.1445 Da; putative annotation: N/A; putative formula: C8H15N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:8976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323643 SCANS=2104 51.227501 54.0 51.827202 55.0 52.120098 53.0 54.9767 51.0 59.013199 498.0 60.541302 52.0 61.865101 51.0 66.532402 56.0 69.591904 60.0 71.013298 446.0 72.636902 64.0 77.454201 55.0 83.013496 76.0 89.024101 999.0 91.911598 124.0 91.9142 237.0 101.0243 276.0 108.567299 55.0 113.0242 235.0 119.034897 283.0 119.995903 62.0 121.226402 66.0 131.035202 85.0 143.035004 85.0 146.059799 70.0 149.993805 64.0 167.811203 68.0 179.056198 214.0 247.072403 73.0 299.990997 312.0 357.456512 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323644 PEPMASS=427.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 235.9904 Da; putative annotation: N/A; putative formula: C10H8N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323644 SCANS=2105 53.012699 25.0 54.159 23.0 58.269299 26.0 85.029198 89.0 87.008301 189.0 95.614601 32.0 96.9599 43.0 106.610397 27.0 111.008797 866.0 112.0121 36.0 120.668701 36.0 128.035095 33.0 129.019394 56.0 133.900208 29.0 134.847794 28.0 136.026306 27.0 137.955307 29.0 145.398697 28.0 166.946503 48.0 173.009094 60.0 191.019608 999.0 192.022995 106.0 192.962296 46.0 218.988205 42.0 232.988098 32.0 234.973099 127.0 234.983994 40.0 236.998901 37.0 248.782196 33.0 249.9879 32.0 252.946701 78.0 322.951904 51.0 376.254791 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323645 PEPMASS=295.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 206.0401 Da; putative annotation: N/A; putative formula: C11H10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323645 SCANS=2106 54.090801 19.0 57.0331 33.0 59.012299 45.0 62.791401 20.0 71.012299 55.0 71.023201 25.0 72.991501 25.0 75.007301 75.0 78.957603 84.0 83.012299 27.0 85.027802 80.0 87.006798 20.0 88.038696 38.0 89.0065 25.0 89.022797 999.0 90.004402 25.0 92.926399 41.0 96.961601 23.0 96.967499 95.0 99.007301 54.0 103.9188 33.0 111.007202 44.0 112.001999 22.0 113.022202 25.0 114.017899 34.0 115.001999 106.0 115.038696 26.0 124.005402 116.0 128.033493 27.0 129.017593 192.0 130.0858 39.0 131.088501 21.0 133.013107 20.0 148.005203 33.0 167.019196 167.0 179.080704 63.0 180.065201 75.0 181.878296 23.0 182.904007 27.0 183.014694 92.0 188.018402 31.0 198.9366 36.0 199.521606 22.0 205.032898 107.0 210.005798 75.0 251.101501 42.0 294.979797 48.0 295.060303 33.0 295.09549 148.0 295.225311 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323646 PEPMASS=447.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 106.0415 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323646 SCANS=2107 57.0341 11.0 57.0984 10.0 58.0051 13.0 59.0131 154.0 61.248501 11.0 71.013298 248.0 72.992798 30.0 73.029297 12.0 83.013603 13.0 83.102898 11.0 85.029404 60.0 85.652 11.0 87.008499 24.0 89.0242 437.0 95.013397 16.0 99.008698 34.0 100.5952 12.0 101.024399 234.0 105.107399 14.0 113.024498 185.0 119.035103 162.0 121.029602 59.0 123.045197 299.0 131.035202 18.0 134.055893 12.0 143.035202 66.0 146.110504 12.0 149.045105 19.0 161.024399 30.0 161.045197 136.0 179.056107 203.0 181.220505 12.0 223.253906 13.0 319.73999 18.0 323.098602 447.0 341.108887 769.0 447.095612 35.0 447.150696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323647 PEPMASS=504.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 163.1233 Da; putative annotation: N/A; putative formula: C8H13N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:13163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323647 SCANS=2108 49.5186 96.0 58.930599 103.0 59.013901 496.0 71.013901 627.0 89.024101 496.0 101.024498 211.0 111.008598 98.0 113.024597 219.0 119.0355 177.0 120.038597 129.0 137.114594 99.0 154.272797 101.0 171.077698 198.0 179.056503 200.0 180.058395 146.0 332.939392 117.0 341.109802 632.0 342.111786 999.0 355.998993 100.0 386.1698 239.0 430.191315 157.0 474.222809 249.0 504.234589 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323648 PEPMASS=571.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 392.0944 Da; putative annotation: N/A; putative formula: C20H16N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:13237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323648 SCANS=2109 41.3591 43.0 59.014 377.0 71.014099 259.0 84.361801 37.0 89.024696 424.0 101.024803 168.0 107.303902 41.0 113.024902 119.0 132.405899 42.0 143.035904 78.0 147.683502 40.0 153.016205 59.0 161.045197 40.0 165.017197 53.0 179.056793 262.0 221.067703 175.0 243.049301 229.0 341.109497 77.0 503.1633 999.0 525.144226 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323649 PEPMASS=911.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoraphanin (delta mass: 475.0075 Da; putative annotation: N/A; putative formula: C10H17N7O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_3_Col_Amb_0h_5ul_ddms2:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323649 SCANS=2110 64.365997 35.0 64.779099 41.0 67.755699 42.0 74.769402 37.0 74.990196 244.0 79.956497 170.0 90.5476 37.0 92.790604 35.0 95.951401 809.0 96.959297 999.0 97.106903 40.0 101.811302 38.0 113.249298 39.0 114.783401 33.0 121.649101 37.0 124.158798 37.0 128.157196 38.0 152.916901 50.0 171.153503 47.0 178.012299 35.0 178.017303 216.0 195.886093 36.0 205.327499 40.0 221.009705 50.0 259.012787 51.0 261.650787 38.0 261.786987 39.0 334.789886 46.0 362.327606 45.0 372.043304 190.0 421.018005 61.0 436.041107 514.0 442.702789 40.0 585.223511 45.0 716.965027 40.0 745.231384 40.0 818.040588 41.0 878.272705 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323650 PEPMASS=417.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ()-Naringenin - 40.0 eV (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:3992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323650 SCANS=2111 59.640499 11.0 63.0229 36.0 65.002098 123.0 83.012604 62.0 93.033302 93.0 107.012604 145.0 108.020302 14.0 117.726898 12.0 119.049004 704.0 125.023201 15.0 145.028198 16.0 151.002502 516.0 165.018097 17.0 169.013306 26.0 177.018402 52.0 187.039505 10.0 271.060608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323651 PEPMASS=485.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 208.0764 Da; putative annotation: N/A; putative formula: C10H13N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_55_Col_FR_6h_5ul_ddms2:scan:7565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323651 SCANS=2112 61.987099 11.0 71.810204 11.0 72.255997 11.0 75.022797 46.0 78.404404 12.0 78.462898 14.0 79.9561 101.0 91.500603 11.0 92.979897 15.0 95.950897 37.0 96.958801 871.0 107.048897 63.0 110.013199 11.0 110.888496 11.0 121.028198 339.0 122.974297 21.0 127.111504 516.0 134.035995 999.0 135.043594 42.0 147.007599 92.0 165.018204 17.0 169.933899 11.0 185.087006 14.0 188.034195 23.0 202.9505 29.0 205.158798 58.0 207.068497 146.0 209.084106 38.0 216.548599 11.0 233.153702 115.0 254.714905 13.0 277.143585 931.0 304.362091 13.0 338.857788 12.0 344.476105 12.0 470.4021 16.0 473.913086 14.0 485.277313 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323652 PEPMASS=857.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 516.1705 Da; putative annotation: N/A; putative formula: C23H37N2O3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323652 SCANS=2113 59.013199 46.0 71.013298 47.0 73.028999 42.0 85.029198 14.0 89.024101 144.0 93.034302 148.0 99.008598 16.0 99.0448 12.0 101.0243 56.0 111.045097 114.0 113.024498 55.0 119.034897 62.0 131.034805 13.0 137.024307 48.0 143.034897 55.0 155.034897 81.0 161.045395 29.0 172.061295 18.0 173.045395 999.0 174.048706 76.0 179.055893 111.0 191.056 102.0 287.019592 12.0 341.108612 329.0 342.112 49.0 515.162598 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323653 PEPMASS=492.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 151.0486 Da; putative annotation: N/A; putative formula: C4H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323653 SCANS=2114 59.012402 109.0 71.012398 80.0 87.007202 11.0 89.022903 206.0 101.023003 76.0 107.034302 11.0 113.023003 65.0 119.0336 103.0 131.033905 19.0 133.014206 70.0 143.033707 43.0 149.044205 11.0 150.041 999.0 161.044296 43.0 179.054993 138.0 341.108398 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323654 PEPMASS=377.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 189.0796 Da; putative annotation: N/A; putative formula: C11H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_07:scan:3331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323654 SCANS=2115 59.012699 258.0 68.314499 12.0 116.049599 113.0 142.065506 39.0 144.081207 26.0 188.071304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323655 PEPMASS=309.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 177.0018 Da; putative annotation: N/A; putative formula: C3H3N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323655 SCANS=2116 64.871902 17.0 64.872398 22.0 64.872902 20.0 71.011597 21.0 71.0121 94.0 71.012703 205.0 71.013298 326.0 71.013901 339.0 71.014397 224.0 71.014999 113.0 71.015602 33.0 72.008301 28.0 72.008904 38.0 72.009499 34.0 72.010101 21.0 73.167198 20.0 73.167801 24.0 73.168404 21.0 88.0373 29.0 88.038101 148.0 88.038902 456.0 88.039703 783.0 88.040497 999.0 88.041298 763.0 88.042 443.0 88.042801 147.0 88.043602 43.0 114.016899 17.0 114.017998 27.0 114.019203 28.0 114.020302 20.0 115.000298 30.0 115.001404 94.0 115.002602 168.0 115.003799 229.0 115.004898 188.0 115.006104 111.0 115.007301 37.0 132.024704 42.0 132.026199 179.0 132.027603 478.0 132.029099 801.0 132.030502 959.0 132.031906 695.0 132.033401 385.0 132.034805 119.0 132.036301 33.0 145.640793 21.0 145.642395 25.0 145.644104 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323656 PEPMASS=342.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.03 Da; putative annotation: N/A; putative formula: C7H6N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_9_HILICneg:scan:11852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323656 SCANS=2117 40.7346 126.0 59.013802 999.0 60.0172 160.0 71.014198 464.0 74.8918 117.0 78.729698 111.0 89.0243 984.0 90.028297 215.0 101.025002 167.0 102.028198 187.0 113.024101 146.0 114.028297 149.0 119.035301 378.0 120.039001 129.0 162.050598 141.0 179.055405 296.0 180.059906 281.0 281.091705 127.0 313.112213 125.0 342.1138 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323657 PEPMASS=256.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 67.9897 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_1:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323657 SCANS=2118 52.858299 22.0 59.012501 76.0 60.090801 21.0 83.3778 25.0 88.875298 22.0 102.054497 71.0 128.034302 454.0 139.527802 22.0 144.065903 132.0 150.015701 64.0 166.048096 58.0 168.026093 36.0 170.045898 265.0 188.056305 999.0 189.058594 42.0 192.027206 67.0 210.037201 781.0 211.039993 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323658 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Glu (delta mass: 119.963 Da; putative annotation: N/A; putative formula: CN2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtM343L-10092018-3:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323658 SCANS=2119 68.050499 43.0 68.459801 43.0 76.241501 43.0 78.953499 43.0 83.049301 43.0 85.048698 43.0 93.803299 43.0 94.0345 43.0 95.146599 43.0 102.056198 85.0 108.281998 43.0 112.0438 43.0 112.847603 43.0 113.083199 43.0 113.697998 43.0 114.056503 222.0 114.764702 43.0 115.933601 43.0 116.377899 43.0 116.557701 43.0 118.928802 43.0 119.639603 43.0 122.0215 43.0 127.095901 43.0 128.038193 85.0 129.044907 43.0 132.922302 43.0 134.889008 43.0 138.103394 43.0 141.264999 43.0 151.044205 43.0 153.108902 43.0 154.642899 43.0 155.115402 85.0 160.624298 43.0 181.108597 128.0 199.117599 222.0 225.096497 222.0 242.306107 43.0 243.097794 999.0 247.893005 43.0 259.012512 43.0 264.927795 43.0 265.086395 43.0 268.545197 43.0 270.025391 43.0 275.923798 43.0 344.899414 43.0 363.056488 85.0 363.207214 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323659 PEPMASS=661.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179752-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323659 SCANS=2120 151.002701 18.0 161.023697 16.0 173.546097 90.0 226.055603 12.0 227.035004 22.0 229.049896 23.0 255.029205 51.0 257.044586 21.0 284.032104 515.0 285.039612 906.0 286.042694 35.0 327.050903 20.0 593.15033 999.0 594.154419 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323660 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307960 Matairesinol (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:6829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323660 SCANS=2121 83.0131 188.0 121.028603 23.0 122.036499 25.0 123.044197 26.0 136.052002 20.0 137.059799 70.0 147.044296 22.0 162.067307 10.0 173.549194 28.0 209.080902 21.0 221.080994 46.0 313.144501 16.0 342.110291 56.0 357.133606 999.0 358.137085 108.0 519.186829 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323661 PEPMASS=872.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 535.4022 Da; putative annotation: N/A; putative formula: C35H53NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323661 SCANS=2122 171.667297 11.0 194.060898 16.0 223.0802 59.0 250.060501 15.0 279.063293 59.0 306.056396 12.0 307.060791 935.0 321.615814 16.0 321.897797 24.0 322.08551 609.0 323.088898 31.0 325.254913 14.0 335.122986 15.0 335.211609 19.0 336.989685 10.0 337.109589 999.0 338.1203 114.0 372.345306 45.0 534.393127 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323662 PEPMASS=603.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Morin (delta mass: 302.0389 Da; putative annotation: N/A; putative formula: C12H17O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3185:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323662 SCANS=2123 125.021797 16.0 148.016907 14.0 149.024094 30.0 151.002701 63.0 163.005295 40.0 229.0513 33.0 257.047607 11.0 273.041199 16.0 301.035187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323663 PEPMASS=857.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306693 Kaempferol-3-O-glucoside-3''-rhamnoside (delta mass: 264.0937 Da; putative annotation: N/A; putative formula: C21H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3239:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323663 SCANS=2124 144.382095 12.0 147.0457 29.0 150.998093 36.0 159.041794 20.0 175.039597 86.0 223.039398 32.0 227.032104 21.0 227.070602 21.0 229.041794 17.0 235.060806 12.0 239.033096 19.0 245.088898 11.0 255.0298 134.0 256.0289 10.0 257.054291 31.0 261.075012 13.0 263.093109 134.0 264.105103 20.0 267.02121 13.0 284.0336 634.0 285.040497 887.0 286.046692 47.0 327.054504 37.0 448.102905 10.0 593.022705 20.0 593.150513 999.0 593.449585 12.0 594.159729 123.0 595.81958 12.0 597.219727 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323664 PEPMASS=356.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.1516 Da; putative annotation: N/A; putative formula: C11H19N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323664 SCANS=2125 51.1721 17.0 52.9422 19.0 57.033501 56.0 59.012699 47.0 59.832901 21.0 60.2556 18.0 71.026497 18.0 71.8255 22.0 74.023697 131.0 77.1474 20.0 78.2668 17.0 85.028397 999.0 86.0317 345.0 88.527397 21.0 102.709702 19.0 104.034302 304.0 129.018204 60.0 130.0215 39.0 133.013107 28.0 147.029099 102.0 148.032104 51.0 163.038696 22.0 164.042603 23.0 186.886902 20.0 187.486496 23.0 191.018906 440.0 192.022507 262.0 207.138107 122.0 209.029602 868.0 210.033005 622.0 308.150299 45.0 326.159912 23.0 356.170685 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323665 PEPMASS=570.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 229.0715 Da; putative annotation: N/A; putative formula: C9H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323665 SCANS=2126 54.087101 13.0 54.6464 15.0 57.3116 13.0 59.012798 81.0 69.8088 15.0 71.012802 59.0 78.957802 24.0 89.0233 221.0 101.0233 64.0 102.774498 14.0 113.023201 60.0 119.033897 108.0 131.033905 19.0 143.033997 27.0 161.044495 42.0 165.923996 17.0 168.041901 103.0 178.410004 16.0 179.055206 178.0 197.392593 16.0 201.061996 16.0 215.539093 31.0 215.552399 27.0 228.063995 31.0 298.578003 16.0 303.496307 22.0 303.517303 23.0 341.108185 999.0 387.115112 42.0 504.623901 17.0 534.679199 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323666 PEPMASS=972.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 631.4009 Da; putative annotation: N/A; putative formula: C36H58NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323666 SCANS=2127 71.012802 14.0 89.0233 63.0 113.023598 26.0 119.033798 38.0 129.855698 10.0 143.0345 18.0 161.044601 29.0 179.055405 91.0 303.496613 29.0 303.518005 16.0 341.108185 999.0 387.114288 364.0 863.11853 10.0 874.709778 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323667 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:4992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323667 SCANS=2128 59.013302 59.0 71.013496 79.0 89.0243 181.0 101.024597 74.0 113.024696 62.0 119.035202 77.0 131.0354 14.0 143.0354 17.0 161.045395 28.0 179.056396 93.0 341.109009 999.0 503.162109 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323668 PEPMASS=597.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 393.1688 Da; putative annotation: N/A; putative formula: C22H23N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323668 SCANS=2129 72.991402 29.0 101.059196 13.0 116.049004 53.0 123.080002 31.0 128.049103 17.0 130.064606 24.0 140.021393 24.0 142.064804 44.0 144.044006 10.0 150.030899 12.0 155.044907 110.0 158.059799 186.0 165.054306 17.0 186.054993 92.0 204.065704 999.0 295.154785 17.0 329.088898 19.0 392.161804 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323669 PEPMASS=393.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 198.0636 Da; putative annotation: N/A; putative formula: C10H15PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323669 SCANS=2130 75.005997 10.0 75.008301 156.0 76.011597 17.0 77.012299 31.0 85.028801 28.0 87.008202 40.0 88.011497 16.0 89.012497 11.0 99.008102 65.0 100.011398 17.0 101.012398 22.0 129.018707 208.0 130.022095 47.0 131.022797 71.0 159.029297 12.0 177.039597 17.0 179.044098 12.0 195.050201 999.0 196.053604 271.0 197.054504 935.0 392.691895 21.0 393.194214 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323670 PEPMASS=533.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 354.1106 Da; putative annotation: N/A; putative formula: C20H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C5:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323670 SCANS=2131 51.896599 125.0 59.013401 734.0 67.520798 153.0 71.010201 149.0 71.013298 999.0 78.3881 142.0 85.029701 171.0 89.024498 725.0 91.8265 187.0 101.024399 215.0 109.471497 154.0 113.024696 213.0 123.152496 169.0 131.035294 183.0 200.049194 520.0 215.073105 385.0 256.099304 164.0 258.053192 210.0 323.060211 174.0 353.103394 201.0 363.108093 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323671 PEPMASS=787.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 405.0939 Da; putative annotation: N/A; putative formula: C14H20N3O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323671 SCANS=2132 51.741501 16.0 58.9076 16.0 70.127602 15.0 74.7845 15.0 79.985802 17.0 80.232903 15.0 92.049301 27.0 94.4422 16.0 97.926598 17.0 113.810799 16.0 116.141098 17.0 122.023598 70.0 127.255302 17.0 136.039307 98.0 140.313507 17.0 151.026596 92.0 163.050598 33.0 167.361694 18.0 174.955795 43.0 191.081604 63.0 215.083206 20.0 217.025101 28.0 219.077393 515.0 232.188995 19.0 241.062195 76.0 245.057205 78.0 247.128998 18.0 276.358887 19.0 338.114899 39.0 382.104797 999.0 588.750977 21.0 779.39679 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323672 PEPMASS=721.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 548.1173 Da; putative annotation: N/A; putative formula: C26H28O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-ACR12a:scan:6412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323672 SCANS=2133 72.991501 22.0 85.027802 139.0 96.958397 23.0 111.007202 999.0 129.017807 69.0 154.997192 215.0 172.991592 11.0 173.007904 602.0 179.033401 22.0 191.018402 139.0 191.034302 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323673 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 148.0731 Da; putative annotation: N/A; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:4476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323673 SCANS=2134 58.005402 95.0 59.013302 474.0 71.013298 577.0 72.992798 93.0 76.002403 74.0 76.801003 61.0 82.039101 68.0 83.608597 60.0 85.029099 199.0 89.024101 647.0 101.0243 342.0 113.024803 161.0 119.034798 186.0 135.030502 151.0 141.202896 61.0 156.118103 69.0 165.076599 364.0 179.056702 226.0 201.680099 75.0 247.502396 66.0 247.528702 78.0 327.129486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323674 PEPMASS=558.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 346.2157 Da; putative annotation: N/A; putative formula: C22H26N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323674 SCANS=2135 60.861301 14.0 72.809402 16.0 76.707397 15.0 79.957397 999.0 80.965202 309.0 91.864403 27.0 91.8694 27.0 112.986504 18.0 118.967102 20.0 132.045807 213.0 212.002396 360.0 307.254913 18.0 457.200714 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323675 PEPMASS=1496.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 757.5695 Da; putative annotation: N/A; putative formula: C55H71N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:5808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323675 SCANS=2136 178.283295 51.0 178.2845 72.0 178.285797 75.0 178.287094 49.0 178.2948 29.0 178.296005 26.0 196.035095 24.0 196.036606 28.0 255.224396 52.0 255.226593 169.0 255.228699 312.0 255.230896 440.0 255.233093 381.0 255.235306 231.0 255.237503 92.0 259.237 28.0 259.239288 49.0 259.241486 64.0 259.243713 51.0 259.246002 30.0 303.213104 27.0 303.215912 33.0 303.218689 34.0 303.221588 94.0 303.224396 326.0 303.227203 657.0 303.230103 999.0 303.23291 963.0 303.235687 610.0 303.238586 282.0 303.241394 75.0 434.262512 27.0 434.267395 28.0 452.262207 34.0 452.267303 71.0 452.272491 111.0 452.27771 115.0 452.282806 75.0 452.287994 37.0 469.187012 24.0 469.192505 23.0 738.473022 45.0 738.483826 152.0 738.494507 267.0 738.50531 353.0 738.516113 279.0 738.526917 164.0 738.537598 58.0 1194.806519 26.0 1194.828613 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323676 PEPMASS=273.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 94.9775 Da; putative annotation: N/A; putative formula: H2NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0015_MX746106_negBA_39-039:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323676 SCANS=2137 96.960197 16.0 106.043503 16.0 133.028503 73.0 134.037598 999.0 135.037903 14.0 149.060394 141.0 178.027496 506.0 193.049805 608.0 229.011307 27.0 272.997314 12.0 273.010986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323677 PEPMASS=751.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 572.157 Da; putative annotation: N/A; putative formula: C38H26N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323677 SCANS=2138 58.004501 27.0 59.012402 544.0 59.015099 12.0 60.015701 16.0 71.012398 480.0 71.016502 13.0 72.015701 11.0 72.991699 29.0 73.028099 12.0 83.012604 15.0 85.028099 55.0 87.007401 36.0 89.023003 817.0 90.026398 18.0 92.179802 19.0 95.012398 22.0 101.016296 14.0 101.023102 310.0 113.015602 14.0 113.023201 234.0 114.0261 12.0 119.0252 15.0 119.033699 272.0 125.0233 15.0 127.000198 32.0 131.033707 37.0 139.000198 16.0 141.015594 33.0 143.033707 53.0 149.044296 34.0 153.016098 19.0 161.044403 90.0 179.055298 239.0 180.059204 15.0 183.026596 19.0 341.065613 17.0 341.108887 999.0 342.112305 128.0 363.091492 88.0 364.094513 12.0 407.079407 14.0 409.09671 695.0 410.101105 78.0 705.209412 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323678 PEPMASS=477.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 136.0887 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323678 SCANS=2139 51.924599 53.0 55.019199 56.0 59.011501 65.0 59.013901 732.0 68.995598 118.0 71.013802 337.0 73.029503 275.0 73.2379 53.0 85.029602 147.0 87.044899 69.0 89.024498 141.0 100.933403 87.0 101.024399 230.0 113.024498 145.0 117.056702 68.0 119.034897 102.0 135.066299 186.0 138.759201 58.0 139.040604 128.0 153.092407 999.0 153.104599 88.0 153.109802 65.0 160.017502 77.0 161.045898 73.0 167.107498 70.0 169.050003 123.0 172.817993 58.0 176.267502 64.0 197.082001 130.0 284.511292 69.0 297.11911 194.0 305.492401 65.0 315.017609 83.0 316.993713 177.0 392.431 75.0 477.19809 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323679 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1013:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323679 SCANS=2140 83.013802 12.0 93.034599 48.0 107.013901 61.0 119.050301 264.0 125.024399 12.0 151.003601 498.0 164.011505 12.0 165.019302 22.0 169.014297 24.0 175.003693 15.0 177.019302 62.0 202.078796 13.0 227.071396 11.0 271.061096 999.0 271.076599 15.0 271.087799 11.0 433.114197 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323680 PEPMASS=377.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 36.1639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A1_blank_blank_170406035709_170527123246:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323680 SCANS=2141 51.180302 36.0 52.566898 37.0 59.012901 510.0 67.155502 45.0 71.0131 245.0 85.650299 47.0 89.023598 418.0 101.024399 229.0 113.024696 54.0 119.034897 110.0 139.7285 50.0 143.035202 49.0 145.710602 47.0 161.046494 68.0 162.012299 48.0 179.0578 180.0 215.032898 301.0 255.687698 54.0 328.448486 47.0 341.110596 999.0 377.085297 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323681 PEPMASS=495.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 316.148 Da; putative annotation: N/A; putative formula: C8H12N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323681 SCANS=2142 56.672798 95.0 59.0131 337.0 60.323002 73.0 71.013298 296.0 76.6343 86.0 78.958801 167.0 83.049698 411.0 87.008003 94.0 89.0242 636.0 101.024399 219.0 102.287903 102.0 113.024597 135.0 119.035004 118.0 144.454498 92.0 153.056 281.0 165.245499 81.0 179.057007 215.0 182.584702 99.0 187.097305 101.0 189.092102 999.0 189.6884 112.0 220.361496 108.0 250.3367 103.0 291.824707 124.0 295.134399 963.0 341.08609 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323682 PEPMASS=495.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 154.095 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323682 SCANS=2143 56.093601 123.0 59.013401 568.0 71.013397 335.0 78.958603 999.0 83.050102 507.0 86.762901 141.0 87.882004 165.0 89.024101 851.0 94.295097 157.0 101.024803 238.0 113.024902 175.0 118.570999 142.0 119.035301 182.0 126.051903 129.0 171.103394 353.0 189.092697 896.0 295.135712 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323683 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 342.1469 Da; putative annotation: N/A; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:9055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323683 SCANS=2144 50.527599 29.0 52.107101 28.0 54.063801 27.0 59.013302 716.0 65.988602 28.0 66.976402 31.0 71.011597 43.0 71.013397 540.0 79.3787 37.0 79.710701 34.0 83.050003 295.0 85.029297 52.0 89.0242 999.0 91.913498 151.0 91.9161 55.0 101.0243 71.0 107.562698 37.0 109.029602 60.0 112.811302 40.0 113.024399 118.0 119.035004 64.0 119.716499 41.0 121.029503 195.0 131.035202 59.0 132.812302 36.0 142.671707 33.0 149.045593 115.0 153.019302 52.0 160.053101 74.0 160.075699 38.0 169.014206 113.0 173.061493 36.0 175.076401 59.0 190.063507 116.0 203.071396 130.0 204.074295 52.0 205.087204 225.0 219.102707 386.0 220.105194 35.0 296.105988 44.0 300.999908 51.0 309.113007 62.0 310.117004 121.0 311.130005 70.0 341.139709 396.0 342.143311 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323684 PEPMASS=621.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 280.7011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323684 SCANS=2145 59.012402 188.0 65.972603 45.0 71.012398 82.0 87.007401 13.0 89.022903 216.0 101.023003 88.0 113.022697 79.0 119.033501 112.0 131.033401 24.0 143.033905 50.0 149.044495 21.0 152.995102 21.0 161.0448 96.0 179.055695 342.0 236.104599 13.0 255.233597 26.0 256.236511 17.0 279.232391 57.0 281.247986 67.0 282.252686 21.0 283.265106 560.0 284.26709 461.0 293.179413 53.0 308.295593 17.0 337.204315 17.0 339.200806 223.0 339.3284 23.0 340.20459 21.0 341.108093 999.0 342.111298 62.0 562.521729 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323685 PEPMASS=435.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of phloretin CollisionEnergy:102040 (delta mass: 162.0202 Da; putative annotation: N/A; putative formula: C4H7N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.40.HWS1_neg:scan:3628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323685 SCANS=2146 71.014 11.0 81.0345 42.0 93.035301 44.0 119.0513 34.0 123.045502 143.0 125.025101 83.0 141.091507 11.0 149.024597 16.0 151.003693 40.0 152.010803 11.0 167.034805 439.0 168.037292 18.0 179.0354 42.0 189.056702 12.0 211.076706 12.0 227.070694 12.0 273.077515 999.0 274.080811 156.0 392.159607 11.0 433.244507 14.0 435.132996 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323686 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C16H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H9:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323686 SCANS=2147 59.013199 341.0 62.887001 66.0 71.013 126.0 89.024002 502.0 90.745102 63.0 95.845398 63.0 101.024399 218.0 113.024902 213.0 119.034897 222.0 138.032593 171.0 151.339203 74.0 153.056198 266.0 166.064102 263.0 179.056198 120.0 181.014801 92.0 181.087296 289.0 182.021698 104.0 196.039993 92.0 197.0457 999.0 209.867096 74.0 341.103485 247.0 356.127289 304.0 371.150299 524.0 554.478577 73.0 597.22113 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323687 PEPMASS=690.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169476-02_C22H28O12_2(3H)-Furanone, 4-[2-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-1-methylethyl]dihydro-4-hydroxy- (delta mass: 207.0953 Da; putative annotation: N/A; putative formula: C9H13N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G12_GG12_01_8248:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323687 SCANS=2148 111.955902 11.0 113.023598 13.0 119.032898 11.0 133.028397 76.0 135.044495 67.0 145.026505 33.0 154.019501 12.0 161.0233 455.0 161.061798 29.0 162.029099 11.0 163.038193 44.0 164.073303 19.0 177.057404 48.0 179.0336 131.0 205.051697 20.0 206.080902 53.0 221.046097 86.0 251.056702 162.0 265.068787 11.0 281.064606 327.0 282.072906 11.0 323.07489 12.0 325.082214 11.0 341.085693 187.0 465.142792 177.0 483.151886 999.0 484.130707 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323688 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 29.9891 Da; putative annotation: N/A; putative formula: C4H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323688 SCANS=2149 54.5112 15.0 58.285099 16.0 59.013302 110.0 59.598301 18.0 63.898899 18.0 69.033897 26.0 71.013397 106.0 75.4925 18.0 80.740402 17.0 89.0242 169.0 101.0243 86.0 108.431602 19.0 113.0242 52.0 114.265701 19.0 116.060303 20.0 118.016403 19.0 119.0345 69.0 121.0653 37.0 123.045097 148.0 127.0009 82.0 141.016403 43.0 143.034607 29.0 149.060699 170.0 151.040207 28.0 161.045593 38.0 163.039307 26.0 165.054993 37.0 167.071396 324.0 179.055603 52.0 179.070496 71.0 193.049606 64.0 207.066803 39.0 211.041901 28.0 211.061096 430.0 254.057205 24.0 255.0672 22.0 269.082306 122.0 270.088806 24.0 283.096802 22.0 284.104492 57.0 313.109314 92.0 313.139099 23.0 328.095306 25.0 343.118591 999.0 355.750214 22.0 373.115509 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323689 PEPMASS=245.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adipic acid (delta mass: 100.0537 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230823_NEG_B5:scan:3022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323689 SCANS=2150 81.034897 11.0 83.050598 340.0 101.061302 287.0 117.056297 26.0 127.040703 52.0 145.040405 20.0 145.051407 999.0 201.091293 17.0 201.128403 20.0 244.929199 13.0 245.053497 15.0 245.094193 45.0 245.120407 49.0 245.156494 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323690 PEPMASS=231.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 61.983 Da; putative annotation: N/A; putative formula: CH2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060079:scan:5489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323690 SCANS=2151 80.076302 111.0 81.015602 75.0 151.049805 999.0 152.156204 106.0 168.1987 25.0 185.1474 20.0 186.046707 11.0 188.091904 33.0 212.116302 16.0 213.042603 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323691 PEPMASS=647.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 347.0603 Da; putative annotation: N/A; putative formula: C11H13N3O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323691 SCANS=2152 78.9571 36.0 96.971802 40.0 199.008698 27.0 282.042511 72.0 300.048889 999.0 301.720795 25.0 346.058289 399.0 647.123108 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323692 PEPMASS=647.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 324.0558 Da; putative annotation: N/A; putative formula: C11H13N6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:3204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323692 SCANS=2153 192.995407 10.0 211.001907 29.0 280.034607 28.0 323.039001 999.0 384.985992 12.0 403.003387 17.0 647.089111 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323693 PEPMASS=1045.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 704.2388 Da; putative annotation: N/A; putative formula: C38H41O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_E4_530:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323693 SCANS=2154 57.948101 78.0 59.013 326.0 59.197399 112.0 59.205299 86.0 59.9575 72.0 70.669601 76.0 71.0131 309.0 73.253998 76.0 73.4291 81.0 75.213402 78.0 76.0327 75.0 77.614899 78.0 83.131104 92.0 89.024101 271.0 91.3619 85.0 93.2603 85.0 95.068604 97.0 100.119698 83.0 101.024002 123.0 119.035103 182.0 131.174301 80.0 179.055893 147.0 291.862305 92.0 313.75119 119.0 341.108612 999.0 351.496613 96.0 542.282715 96.0 775.793091 144.0 939.539673 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323694 PEPMASS=172.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 27.9959 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323694 SCANS=2155 53.938702 31.0 61.8004 28.0 71.776001 40.0 72.188004 31.0 74.025002 39.0 84.746101 31.0 90.897903 32.0 91.976601 42.0 116.052002 38.0 126.036598 59.0 127.868301 35.0 130.088806 47.0 144.0466 999.0 172.041199 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323695 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_G2_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323695 SCANS=2156 50.211899 25.0 50.9417 24.0 53.494999 25.0 56.732201 28.0 58.108299 34.0 59.011002 41.0 59.012501 616.0 60.8713 25.0 61.186699 29.0 61.993999 26.0 62.6861 28.0 62.7066 32.0 67.270203 26.0 71.012398 595.0 72.2575 35.0 79.444603 32.0 85.028297 41.0 88.466003 33.0 89.023003 999.0 92.009903 30.0 95.012398 44.0 96.401604 28.0 101.023003 564.0 113.023102 500.0 119.033699 456.0 131.033905 83.0 143.033905 132.0 143.836899 32.0 161.044693 152.0 168.703506 32.0 179.055099 399.0 187.297806 38.0 196.402893 35.0 222.456894 34.0 224.532806 39.0 243.035706 70.0 272.297211 34.0 287.188507 34.0 341.108795 934.0 342.11319 63.0 396.166595 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323696 PEPMASS=258.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 121.9197 Da; putative annotation: N/A; putative formula: CH-1O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC3_p_1:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323696 SCANS=2157 50.9645 16.0 57.034401 83.0 62.917099 13.0 63.3414 13.0 79.019402 38.0 79.957703 121.0 80.027 15.0 80.917397 78.0 80.921303 15.0 91.9767 19.0 93.0355 41.0 95.051102 726.0 99.988403 17.0 106.890701 15.0 110.0961 16.0 119.051697 31.0 122.038696 59.0 135.046997 32.0 137.062103 999.0 146.410797 18.0 156.535904 16.0 165.539703 19.0 175.008408 16.0 181.052002 75.0 190.388397 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323697 PEPMASS=477.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 171.0901 Da; putative annotation: N/A; putative formula: C8H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_3:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323697 SCANS=2158 74.023399 134.0 78.400002 48.0 80.353798 51.0 83.2127 51.0 94.543098 53.0 107.885498 50.0 108.437103 60.0 116.174301 49.0 128.034393 593.0 143.0448 999.0 146.044296 85.0 160.005905 358.0 167.042892 59.0 177.032898 195.0 179.044693 290.0 182.837708 54.0 185.054901 99.0 210.089203 343.0 254.076996 509.0 265.82901 60.0 272.087189 606.0 288.066315 170.0 306.078888 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323698 PEPMASS=553.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.194 Da; putative annotation: N/A; putative formula: C18H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323698 SCANS=2159 58.005402 53.0 59.013199 275.0 71.013397 485.0 72.992699 84.0 83.013496 23.0 85.029198 81.0 87.008598 28.0 89.0242 464.0 95.013901 30.0 101.024498 170.0 113.024498 139.0 119.035103 120.0 131.035004 13.0 143.035202 23.0 149.0457 14.0 161.045593 32.0 179.056198 101.0 193.122894 31.0 373.187012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323699 PEPMASS=263.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 118.0419 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323699 SCANS=2160 74.023598 98.0 74.023903 166.0 74.0242 204.0 74.024498 151.0 74.024803 85.0 82.029198 109.0 82.029602 107.0 84.044098 106.0 84.044502 233.0 84.0448 370.0 84.045197 390.0 84.045601 259.0 84.045898 132.0 101.070999 91.0 101.071503 152.0 101.071999 180.0 101.072403 129.0 107.0243 84.0 107.024803 130.0 107.025299 128.0 107.025803 82.0 109.039497 80.0 109.0401 149.0 109.040604 212.0 109.0411 183.0 109.041702 111.0 125.034798 96.0 125.0354 147.0 125.036102 142.0 125.036697 90.0 127.049103 99.0 127.049698 339.0 127.0504 666.0 127.051102 999.0 127.051804 947.0 127.052498 597.0 127.053101 274.0 128.033905 201.0 128.034607 353.0 128.035294 471.0 128.035995 379.0 128.036697 224.0 128.037399 80.0 145.059402 100.0 145.060303 294.0 145.061096 500.0 145.061905 635.0 145.062805 484.0 145.063599 280.0 145.064407 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323700 PEPMASS=487.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 180.0998 Da; putative annotation: N/A; putative formula: C8H12N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8413:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323700 SCANS=2161 82.922401 10.0 84.549896 10.0 86.297699 18.0 97.026001 19.0 101.022003 49.0 103.037201 15.0 113.0196 19.0 114.266602 20.0 119.034103 18.0 125.023903 236.0 127.043098 19.0 129.022095 13.0 133.063293 307.0 134.034195 24.0 134.147293 10.0 143.035095 58.0 147.834793 26.0 154.602402 37.0 161.043594 36.0 163.059402 575.0 164.0634 17.0 171.061905 19.0 175.053101 24.0 187.0625 31.0 189.0737 14.0 205.068604 56.0 229.073303 39.0 247.079895 286.0 289.101013 22.0 292.545502 22.0 307.1026 999.0 441.17511 22.0 487.176392 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323701 PEPMASS=281.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 32.0267 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_40NEG:scan:5318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323701 SCANS=2162 51.479099 28.0 53.497398 24.0 60.601799 28.0 69.883698 25.0 79.957298 27.0 89.602097 23.0 96.960297 177.0 98.956001 35.0 124.064796 26.0 135.081604 34.0 141.181595 25.0 161.097397 67.0 168.151199 25.0 171.313797 25.0 175.040497 53.0 177.092697 149.0 205.087799 483.0 216.923401 30.0 218.240097 25.0 227.904099 27.0 231.0672 74.0 249.077805 999.0 280.623688 403.0 281.104492 355.0 281.124695 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323702 PEPMASS=367.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 198.0526 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323702 SCANS=2163 59.012501 145.0 70.146896 128.0 77.588097 36.0 85.027802 45.0 95.049004 67.0 96.781197 49.0 108.020203 58.0 109.027901 47.0 109.064499 202.0 111.0075 60.0 119.0485 87.0 121.028099 62.0 122.035698 146.0 123.043701 642.0 151.038803 999.0 153.054504 597.0 163.0383 57.0 163.447006 42.0 169.049606 270.0 171.065094 67.0 197.044205 122.0 199.059998 120.0 215.055405 107.0 261.11441 47.0 295.139313 139.0 301.333496 48.0 323.113892 149.0 349.090912 47.0 367.102112 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323703 PEPMASS=204.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-2-452-3-S_IR02__095:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323703 SCANS=2164 52.291801 30.0 54.0662 27.0 64.494904 29.0 66.027603 28.0 81.459396 29.0 91.542397 32.0 159.031097 50.0 160.039398 999.0 163.919907 31.0 175.026093 38.0 184.459595 37.0 204.029099 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323704 PEPMASS=447.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 312.1073 Da; putative annotation: N/A; putative formula: C14H23N2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323704 SCANS=2165 59.013699 138.0 71.014 63.0 72.993202 173.0 75.008904 999.0 76.012299 16.0 87.009102 16.0 89.024902 47.0 91.990196 11.0 117.020401 13.0 135.031006 697.0 136.033997 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323705 PEPMASS=397.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:3834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323705 SCANS=2166 53.045601 11.0 56.806499 12.0 61.256401 12.0 62.267799 13.0 66.657204 12.0 72.948097 12.0 85.029099 16.0 108.021599 107.0 109.029404 57.0 152.011398 232.0 153.019196 138.0 165.020996 21.0 165.814301 16.0 217.003906 23.0 315.072205 999.0 337.054108 103.0 397.075897 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323706 PEPMASS=410.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 84.9696 Da; putative annotation: N/A; putative formula: C2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:15-2:scan:6957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323706 SCANS=2167 61.9884 155.0 183.012894 30.0 197.028305 40.0 325.184814 999.0 326.187897 20.0 410.162506 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323707 PEPMASS=580.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 368.1664 Da; putative annotation: N/A; putative formula: C20H32S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:40-1:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323707 SCANS=2168 79.957497 213.0 80.965302 245.0 96.960197 78.0 132.045502 77.0 210.060699 10.0 212.002594 999.0 220.146698 23.0 221.154694 19.0 367.158997 136.0 580.341614 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323708 PEPMASS=501.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bentazone (delta mass: 262.0387 Da; putative annotation: N/A; putative formula: C8H6N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_504:scan:7035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323708 SCANS=2169 50.174999 26.0 50.502499 29.0 52.442902 27.0 57.108898 25.0 69.458801 24.0 79.957199 31.0 83.870796 28.0 103.329597 27.0 117.045898 52.0 117.142403 28.0 132.033096 999.0 132.329697 26.0 133.040802 358.0 147.081894 32.0 149.194702 26.0 164.360703 27.0 175.088104 369.0 195.995697 66.0 197.002808 504.0 220.097 29.0 239.049896 454.0 368.242188 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323709 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 73.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S042:scan:12841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323709 SCANS=2170 102.054001 257.0 102.060997 129.0 119.058098 142.0 131.038193 999.0 132.043594 65.0 145.052002 155.0 146.038895 58.0 146.061401 935.0 147.060303 100.0 178.051498 64.0 215.127197 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323710 PEPMASS=670.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 347.0676 Da; putative annotation: N/A; putative formula: C13H17NO8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-07042018-3:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323710 SCANS=2171 78.958801 88.0 96.969704 49.0 111.019501 19.0 150.974304 19.0 192.993103 19.0 211.006104 59.0 280.018005 20.0 300.1297 20.0 323.028687 999.0 328.875397 11.0 346.05481 88.0 426.035187 19.0 538.257996 20.0 670.078125 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323711 PEPMASS=693.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 347.0729 Da; putative annotation: N/A; putative formula: C19H13N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-08022018-1:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323711 SCANS=2172 78.9599 162.0 79.168297 41.0 81.3741 41.0 83.785797 41.0 96.969398 81.0 122.727303 41.0 134.049606 81.0 139.145996 41.0 154.054504 41.0 188.884399 41.0 192.990494 41.0 197.620804 41.0 200.424896 41.0 220.8815 41.0 223.210098 41.0 242.943207 41.0 250.068893 41.0 272.54599 41.0 282.0784 41.0 291.152802 41.0 291.743286 41.0 323.040314 41.0 344.943695 41.0 346.048401 999.0 347.773193 41.0 350.519196 41.0 353.24411 41.0 353.830688 41.0 358.955597 41.0 362.223389 41.0 372.878387 41.0 377.263702 41.0 384.983093 41.0 388.311401 41.0 400.035004 41.0 412.764313 41.0 425.99881 41.0 445.982788 41.0 448.995911 41.0 517.839417 41.0 525.914673 41.0 550.853271 41.0 580.855286 41.0 619.147217 41.0 632.006409 41.0 647.043091 41.0 674.750427 41.0 675.212524 41.0 692.938721 41.0 693.139404 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323712 PEPMASS=297.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:19_b2t2_wt:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323712 SCANS=2173 72.008003 24.0 79.4664 11.0 80.964302 14.0 81.044899 43.0 92.049698 92.0 100.039497 575.0 110.011902 20.0 115.982101 12.0 116.049797 576.0 116.113297 12.0 142.065506 202.0 144.081497 11.0 155.071396 14.0 156.068497 20.0 156.081497 41.0 158.097198 19.0 168.081696 20.0 174.528702 10.0 183.092606 66.0 185.089096 18.0 185.108002 387.0 229.098297 999.0 251.080505 76.0 297.087494 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323713 PEPMASS=329.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-2-E069_IR002_394:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323713 SCANS=2174 59.012199 12.0 71.012199 84.0 72.991402 12.0 75.007103 69.0 87.007202 22.0 99.007202 22.0 115.002098 305.0 129.018005 112.0 133.012802 999.0 177.039505 12.0 195.050095 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323714 PEPMASS=347.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 53.9869 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-2:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323714 SCANS=2175 57.0331 29.0 59.690601 27.0 82.378098 27.0 113.095703 293.0 115.324699 28.0 145.564697 29.0 156.554596 29.0 165.127304 40.0 167.105698 49.0 179.105804 48.0 194.999298 26.0 195.137604 55.0 205.754501 24.0 211.338501 28.0 222.888702 26.0 249.221893 40.0 268.875488 27.0 293.212097 999.0 312.354095 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323715 PEPMASS=679.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 322.2486 Da; putative annotation: N/A; putative formula: C16H30N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323715 SCANS=2176 75.007004 14.0 125.095703 10.0 179.106598 58.0 245.154297 53.0 271.133911 15.0 289.145508 23.0 299.25769 14.0 311.200989 55.0 313.217285 63.0 339.196198 167.0 357.207214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323716 PEPMASS=693.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 352.0954 Da; putative annotation: N/A; putative formula: C15H16N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323716 SCANS=2177 59.012402 447.0 69.032997 20.0 71.012398 394.0 73.028 43.0 81.032898 23.0 83.012199 28.0 84.020302 65.0 85.028099 53.0 87.007202 31.0 89.023003 586.0 95.012398 23.0 97.028198 37.0 99.007103 18.0 101.023003 413.0 108.020401 68.0 109.028 22.0 113.023003 230.0 119.033699 306.0 121.028198 58.0 125.023102 235.0 131.033707 73.0 136.015396 59.0 137.023193 40.0 139.038696 25.0 143.033707 91.0 149.044205 22.0 150.031204 18.0 161.044403 109.0 161.059601 39.0 163.075394 23.0 165.0177 28.0 179.055206 123.0 189.055099 54.0 190.062393 26.0 191.033798 35.0 191.070496 54.0 201.054901 27.0 204.041595 35.0 219.065796 151.0 221.066101 150.0 234.052597 18.0 245.066605 25.0 263.076599 49.0 283.098206 25.0 311.091888 50.0 323.098511 98.0 339.088287 55.0 340.09549 67.0 341.103607 31.0 369.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323717 PEPMASS=1209.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309245 Flavonol base + 3O, O-Hex-dHex (delta mass: 616.1387 Da; putative annotation: N/A; putative formula: C29H26N6O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323717 SCANS=2178 92.3629 16.0 95.768402 10.0 102.270302 12.0 151.003006 30.0 159.198105 10.0 161.024307 14.0 227.034393 55.0 229.050293 18.0 255.029907 173.0 256.036102 39.0 257.046387 24.0 284.032715 729.0 285.039612 445.0 286.043915 52.0 307.022308 113.0 308.026215 16.0 559.984314 13.0 574.905884 14.0 593.151001 999.0 594.154114 244.0 595.151611 16.0 615.133972 27.0 674.440796 16.0 885.106384 11.0 901.612915 12.0 1157.058716 13.0 1209.29126 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323718 PEPMASS=503.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 322.2511 Da; putative annotation: N/A; putative formula: C20H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:14970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323718 SCANS=2179 59.017601 129.0 71.014801 57.0 73.030701 80.0 78.959396 12.0 85.028397 93.0 89.025101 114.0 97.071602 26.0 101.025299 189.0 119.035103 154.0 131.036697 46.0 137.097504 16.0 149.047501 16.0 163.059692 273.0 169.090805 17.0 175.043106 71.0 175.469803 18.0 181.069901 999.0 209.080597 243.0 249.131805 64.0 249.155197 85.0 290.173004 137.0 290.185608 137.0 427.230591 222.0 503.233307 121.0 503.265015 271.0 503.337708 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323719 PEPMASS=545.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 364.2619 Da; putative annotation: N/A; putative formula: C23H40O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:15787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323719 SCANS=2180 59.016499 90.0 67.016701 14.0 71.012901 25.0 73.031303 34.0 83.014702 14.0 85.029602 22.0 89.025101 125.0 97.067101 45.0 101.024597 63.0 109.068497 24.0 111.009598 80.0 112.013702 14.0 113.024902 20.0 119.032898 43.0 131.036606 27.0 137.093094 16.0 145.0522 13.0 149.043594 37.0 153.092697 58.0 155.107605 69.0 157.011795 29.0 161.043396 32.0 163.061295 203.0 179.055695 17.0 180.500397 10.0 180.510406 18.0 181.071503 999.0 182.074905 51.0 217.158798 80.0 235.1698 39.0 249.136398 160.0 253.176407 40.0 277.215302 16.0 353.322113 16.0 388.337097 16.0 501.391602 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323720 PEPMASS=176.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6D:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323720 SCANS=2181 116.0504 16.0 128.050293 455.0 129.058197 32.0 130.065903 445.0 146.060699 41.0 156.044907 16.0 158.060806 999.0 158.067505 17.0 158.072296 15.0 173.455902 14.0 173.465607 11.0 176.071304 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323721 PEPMASS=351.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 57.96 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323721 SCANS=2182 93.036301 21.0 106.043297 16.0 119.046799 28.0 119.055702 31.0 128.035202 18.0 129.102997 208.0 146.048599 17.0 163.039902 44.0 180.067703 72.0 187.109695 35.0 204.106201 23.0 249.160202 207.0 293.149994 999.0 307.09549 11.0 315.132111 25.0 351.111206 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323722 PEPMASS=482.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 287.0853 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:4995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323722 SCANS=2183 57.032799 15.0 59.0121 18.0 71.0121 16.0 75.007004 155.0 85.027496 26.0 87.006897 32.0 99.006897 59.0 129.0177 280.0 177.0392 18.0 195.049896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323723 PEPMASS=675.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 448.1573 Da; putative annotation: N/A; putative formula: C18H27N8P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323723 SCANS=2184 82.028397 56.0 89.022797 12.0 112.038803 18.0 112.0755 10.0 116.070503 30.0 123.0438 29.0 127.086403 55.0 153.054596 126.0 183.1129 537.0 184.115906 12.0 227.102997 999.0 228.106201 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323724 PEPMASS=395.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 67.9893 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:4980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323724 SCANS=2185 83.905403 11.0 102.949303 16.0 146.939499 43.0 146.9608 22.0 190.929794 22.0 206.095596 24.0 241.088501 16.0 256.11319 20.0 259.13559 149.0 272.1409 11.0 284.14209 16.0 309.186707 64.0 312.175995 39.0 325.180206 13.0 327.197906 999.0 395.263306 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323725 PEPMASS=415.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetylglutamine; LC-tDDA; CE10 (delta mass: 152.0482 Da; putative annotation: N/A; putative formula: C9H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:6624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323725 SCANS=2186 109.041 13.0 127.051102 126.0 128.035095 26.0 129.055603 53.0 145.061707 999.0 145.076004 11.0 145.082397 17.0 245.093201 13.0 263.104401 278.0 347.056213 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323726 PEPMASS=434.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 93.0544 Da; putative annotation: N/A; putative formula: C6H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323726 SCANS=2187 57.033901 11.0 58.005299 32.0 59.010399 13.0 59.013199 235.0 71.013397 378.0 72.992699 55.0 83.013496 14.0 85.029198 50.0 87.008499 29.0 89.0242 389.0 92.047302 236.0 95.013603 24.0 101.024399 168.0 113.024399 133.0 119.035004 122.0 131.035004 16.0 143.034805 28.0 161.0457 35.0 179.056198 207.0 341.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323727 PEPMASS=433.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323727 SCANS=2188 124.016602 80.0 139.0401 32.0 152.011505 431.0 152.022598 10.0 165.019394 40.0 173.060806 43.0 202.078796 22.0 210.068695 56.0 238.063599 148.0 253.087006 130.0 256.074097 40.0 271.097504 999.0 271.124115 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323728 PEPMASS=629.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 450.3347 Da; putative annotation: N/A; putative formula: C27H46O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323728 SCANS=2189 56.227402 131.0 59.013802 819.0 71.013702 623.0 78.959198 450.0 89.0242 999.0 101.024498 412.0 113.0252 284.0 119.0354 472.0 141.056 438.0 143.036499 152.0 152.996201 351.0 172.398697 128.0 227.203201 161.0 237.219803 132.0 242.790298 114.0 253.2173 331.0 254.222702 218.0 307.265289 578.0 369.346985 123.0 385.349792 120.0 387.325195 187.0 389.488312 115.0 431.315186 163.0 449.3237 591.0 629.263 157.0 629.391785 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323729 PEPMASS=723.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rutin - 40.0 eV (delta mass: 113.9936 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323729 SCANS=2190 68.994904 12.0 112.985802 23.0 151.004105 116.0 163.002594 11.0 178.998398 70.0 243.030899 26.0 249.082108 22.0 254.020401 12.0 255.029602 144.0 271.027313 287.0 300.026703 999.0 301.034698 396.0 609.150024 378.0 609.248718 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323730 PEPMASS=528.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 324.1186 Da; putative annotation: N/A; putative formula: C20H20O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323730 SCANS=2191 72.992104 25.0 116.049797 48.0 128.0168 23.0 128.049698 14.0 130.065399 12.0 130.086807 25.0 142.065399 39.0 146.081696 52.0 158.060501 201.0 186.056 98.0 200.139893 20.0 204.066498 999.0 211.1436 12.0 275.107513 67.0 277.123901 35.0 309.146698 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323731 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 252.0631 Da; putative annotation: N/A; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323731 SCANS=2192 55.018398 18.0 57.033798 17.0 58.005299 28.0 59.013199 881.0 65.277802 15.0 67.469597 14.0 71.013298 321.0 72.992599 47.0 73.028999 37.0 75.831497 16.0 76.109802 15.0 78.109398 18.0 85.029297 81.0 87.008598 22.0 88.334999 15.0 89.024101 208.0 89.6064 17.0 95.013397 19.0 96.153702 15.0 101.0243 211.0 113.024101 87.0 119.034599 111.0 119.071198 38.0 130.998306 28.0 131.035294 19.0 133.029404 381.0 135.045303 174.0 143.035004 26.0 149.044205 20.0 149.060898 18.0 161.024399 999.0 161.044296 141.0 177.055801 46.0 179.034698 194.0 179.055893 76.0 185.005096 19.0 203.034897 41.0 221.045898 55.0 251.055603 52.0 281.065887 72.0 281.093109 35.0 281.123993 676.0 341.087585 155.0 341.197388 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323732 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0422 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323732 SCANS=2193 50.597698 79.0 59.0121 858.0 59.583199 83.0 63.770302 74.0 69.356598 80.0 71.012299 898.0 71.073898 76.0 85.028297 102.0 89.022903 999.0 99.007301 466.0 101.022903 612.0 113.0233 125.0 146.752197 87.0 149.044205 208.0 161.217407 89.0 196.871201 87.0 199.939499 79.0 259.399109 90.0 306.127106 98.0 310.972809 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323733 PEPMASS=551.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 372.1056 Da; putative annotation: Secologanoside; putative formula: C16H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323733 SCANS=2194 59.012501 889.0 68.494301 130.0 69.033096 581.0 69.261398 999.0 71.012398 572.0 74.698097 147.0 87.114899 161.0 89.022903 331.0 95.049004 174.0 96.779198 434.0 101.023003 222.0 113.022697 187.0 121.027496 298.0 146.055206 154.0 179.054794 226.0 371.097809 261.0 389.107208 392.0 551.1604 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323734 PEPMASS=843.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 502.1858 Da; putative annotation: .beta.-D-Glucopyranoside, 2-methoxy-4-[[rel-(1R,3aS,4R,6aS)]-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl; putative formula: C26H30O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323734 SCANS=2195 50.5863 43.0 56.9062 47.0 59.012501 743.0 66.3433 43.0 71.012497 741.0 73.028297 125.0 83.012398 83.0 89.023102 838.0 101.023201 936.0 113.023201 412.0 119.033699 359.0 125.023697 280.0 131.033997 157.0 136.015594 171.0 143.034195 159.0 151.0392 999.0 151.050797 102.0 161.044998 228.0 179.055298 129.0 221.066696 281.0 241.661804 54.0 245.705704 67.0 263.07959 91.0 323.097687 273.0 327.125092 72.0 348.816315 73.0 349.687714 57.0 357.134186 857.0 386.225586 61.0 617.946594 72.0 808.897583 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323735 PEPMASS=387.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 213.1371 Da; putative annotation: N-(2-Hydroxy-3-methylbutanoyl)leucine; putative formula: C11H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:3069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323735 SCANS=2196 57.3512 23.0 59.7831 21.0 88.575104 22.0 90.027 23.0 96.6922 22.0 111.048897 24.0 111.707298 21.0 112.1092 20.0 116.0709 149.0 117.033897 64.0 126.054604 22.0 130.086594 999.0 141.066803 26.0 150.804306 24.0 174.055695 394.0 195.148697 29.0 211.145096 42.0 213.092407 51.0 256.097504 87.0 258.059601 35.0 265.648895 24.0 298.3349 21.0 343.204987 29.0 387.191986 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323736 PEPMASS=407.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.1144 Da; putative annotation: Asp-Leu; putative formula: C10H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323736 SCANS=2197 58.004601 24.0 59.009499 19.0 59.012501 519.0 64.542198 10.0 67.384399 10.0 71.012398 329.0 72.991501 39.0 75.107201 10.0 77.103203 11.0 78.957703 87.0 82.427696 11.0 85.027802 47.0 87.007202 25.0 89.023003 637.0 93.032303 10.0 95.012703 15.0 96.958504 36.0 96.968201 26.0 101.022903 192.0 102.084396 12.0 102.232697 11.0 113.023003 202.0 119.033699 175.0 119.047997 12.0 120.519302 12.0 121.417702 12.0 131.034302 13.0 133.027695 14.0 135.043793 31.0 135.740204 12.0 143.0336 15.0 146.976807 11.0 147.200195 12.0 150.589996 12.0 158.036102 440.0 159.042099 16.0 164.070297 23.0 169.076096 52.0 170.0793 33.0 183.117203 33.0 186.030899 16.0 227.088394 14.0 227.106995 999.0 228.110794 29.0 229.693604 13.0 245.118301 28.0 300.093506 14.0 309.041595 18.0 319.227997 27.0 363.217804 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323737 PEPMASS=989.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 648.3873 Da; putative annotation: (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside; putative formula: C36H56O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323737 SCANS=2198 55.041901 52.0 59.009701 63.0 59.012501 724.0 61.8265 54.0 66.756302 61.0 71.012398 449.0 73.028198 130.0 85.028099 104.0 87.007599 64.0 89.023003 819.0 101.023003 734.0 104.405197 57.0 113.023102 295.0 116.049301 60.0 117.733299 52.0 119.033699 366.0 125.023003 314.0 131.033905 396.0 139.087296 59.0 161.044693 180.0 161.363602 52.0 179.055405 248.0 221.065796 253.0 231.529602 59.0 263.076813 163.0 323.098602 499.0 506.986908 59.0 619.384827 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323738 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 249.0833 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:3948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323738 SCANS=2199 50.402699 54.0 59.012299 627.0 61.790401 47.0 65.061401 41.0 71.012299 482.0 75.044701 43.0 89.022697 837.0 94.177803 48.0 101.022903 225.0 113.022903 276.0 119.033401 118.0 131.033493 79.0 143.033707 107.0 144.054306 42.0 145.039001 57.0 161.044006 86.0 179.054398 999.0 202.995804 63.0 221.066498 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323739 PEPMASS=403.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 254.225 Da; putative annotation: N/A; putative formula: C16H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323739 SCANS=2200 58.004601 27.0 59.0126 602.0 62.786201 14.0 67.8536 69.0 71.012497 585.0 72.991898 18.0 79.286903 16.0 85.028099 34.0 89.023102 999.0 93.924698 14.0 97.006203 18.0 97.582901 16.0 101.023003 52.0 113.023102 99.0 119.033897 26.0 131.033798 119.0 140.923096 15.0 149.044601 153.0 165.662796 15.0 221.306702 17.0 239.621994 15.0 253.2173 378.0 271.22821 161.0 280.217285 16.0 368.279907 15.0 403.270508 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323740 PEPMASS=1117.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380158-01!2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoic acid (delta mass: 559.3006 Da; putative annotation: N/A; putative formula: C28H41N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_BE12_01_3278:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323740 SCANS=2201 100.0765 16.0 116.071503 89.0 126.093697 18.0 144.103104 67.0 152.071396 11.0 172.133804 61.0 188.093094 859.0 189.0979 38.0 198.114899 12.0 216.125 655.0 217.127106 26.0 315.191711 32.0 387.213898 376.0 388.218414 37.0 558.302612 999.0 559.306824 176.0 560.316101 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323741 PEPMASS=491.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 281.9802 Da; putative annotation: N/A; putative formula: C7H10N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24c:scan:4059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323741 SCANS=2202 55.3727 11.0 71.407501 12.0 85.027802 258.0 86.313698 11.0 91.870201 12.0 96.958397 172.0 129.017807 36.0 133.012802 22.0 135.043793 15.0 147.028503 44.0 165.154099 12.0 191.018707 273.0 209.029495 999.0 226.580994 12.0 282.65451 12.0 310.968994 14.0 328.979401 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323742 PEPMASS=547.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 356.1108 Da; putative annotation: N/A; putative formula: C16H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:4824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323742 SCANS=2203 55.0173 12.0 57.033001 71.0 59.0121 19.0 71.012001 22.0 72.991402 12.0 75.007103 15.0 84.020103 35.0 85.027802 999.0 87.006897 14.0 103.002098 20.0 129.017899 104.0 147.028503 124.0 173.007507 10.0 191.0186 265.0 193.0495 54.0 209.029099 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323743 PEPMASS=545.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.2407 Da; putative annotation: N/A; putative formula: C21H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323743 SCANS=2204 54.401901 67.0 56.453701 64.0 59.013 672.0 71.0131 483.0 74.423698 78.0 78.596901 80.0 85.028999 159.0 89.023903 999.0 91.913498 208.0 101.024101 359.0 107.230499 78.0 111.142799 86.0 113.0243 243.0 119.034897 316.0 130.873001 86.0 149.565506 85.0 151.003296 159.0 161.044907 119.0 169.014099 110.0 179.056107 283.0 204.271194 103.0 224.017303 96.0 307.957794 80.0 328.062195 93.0 332.682587 96.0 449.24881 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323744 PEPMASS=386.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 207.0731 Da; putative annotation: N/A; putative formula: C11H15NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_17:scan:4860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323744 SCANS=2205 50.500999 83.0 59.012299 723.0 71.012398 766.0 73.5952 70.0 89.022797 838.0 101.023201 342.0 113.023201 307.0 115.038498 139.0 119.0336 89.0 131.034103 116.0 142.0495 290.0 160.061005 119.0 161.044296 131.0 179.054398 999.0 197.181793 90.0 221.065796 181.0 271.169708 79.0 340.123505 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323745 PEPMASS=330.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 151.0639 Da; putative annotation: N/A; putative formula: C8H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323745 SCANS=2206 58.028702 90.0 59.012798 713.0 61.9874 96.0 71.012802 451.0 74.023697 685.0 85.028603 52.0 87.007599 49.0 88.039497 268.0 89.023499 999.0 101.023499 231.0 104.034203 213.0 113.023697 271.0 115.050301 92.0 115.086601 76.0 119.034103 399.0 128.034302 60.0 130.086105 130.0 138.054901 69.0 143.080994 53.0 150.055405 467.0 152.034607 288.0 152.070694 116.0 164.035294 91.0 166.049896 324.0 168.066299 52.0 179.055099 101.0 180.1017 73.0 187.107895 50.0 198.094406 57.0 200.140198 94.0 206.0448 107.0 208.061295 93.0 211.108795 51.0 214.155396 125.0 223.108505 53.0 225.121902 70.0 240.170197 64.0 242.150803 79.0 243.134094 65.0 256.166809 63.0 258.146393 226.0 268.169312 308.0 286.093109 413.0 286.140503 546.0 286.174805 60.0 290.029999 59.0 300.156311 714.0 312.1604 57.0 330.119385 793.0 330.166107 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323746 PEPMASS=677.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 498.158 Da; putative annotation: N/A; putative formula: C32H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323746 SCANS=2207 51.0061 81.0 53.430099 80.0 54.713402 87.0 55.0233 79.0 57.939602 84.0 58.3909 90.0 59.0131 453.0 59.899502 88.0 60.318699 86.0 63.8349 98.0 64.445999 86.0 65.577904 108.0 66.203903 113.0 67.110603 91.0 67.247597 102.0 68.134697 85.0 71.013298 533.0 71.0149 96.0 73.0289 115.0 76.863503 95.0 82.144897 100.0 82.775101 114.0 87.919502 107.0 89.024002 999.0 93.034203 264.0 101.0242 403.0 102.5383 106.0 105.166801 102.0 105.894699 107.0 111.045097 208.0 113.024597 176.0 137.255005 116.0 143.034607 198.0 144.922394 112.0 147.075394 108.0 155.035004 187.0 161.045395 230.0 173.045303 629.0 179.055893 524.0 203.560699 113.0 221.066498 299.0 350.4888 100.0 440.327393 132.0 478.774109 131.0 503.162598 134.0 538.368591 117.0 547.863586 124.0 574.529724 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323747 PEPMASS=476.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.0981 Da; putative annotation: N/A; putative formula: C15H16N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323747 SCANS=2208 57.033901 15.0 59.013199 38.0 63.961899 11.0 64.969597 35.0 71.013298 46.0 72.992599 47.0 73.028999 66.0 85.029099 282.0 93.034302 77.0 95.013603 86.0 99.008797 16.0 101.0243 32.0 103.003601 22.0 113.024498 999.0 114.027802 18.0 115.003799 32.0 129.019501 30.0 131.035095 66.0 137.024506 12.0 141.001694 486.0 142.004898 14.0 157.014099 36.0 175.024902 252.0 198.059494 499.0 199.063293 18.0 214.053894 16.0 242.049896 18.0 300.091095 554.0 301.094788 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323748 PEPMASS=1215.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 608.2767 Da; putative annotation: N/A; putative formula: C28H32N16O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323748 SCANS=2209 83.016197 15.0 85.032097 11.0 89.027199 10.0 97.030098 13.0 101.023697 43.0 113.021202 21.0 115.041 20.0 145.047104 24.0 163.057404 19.0 171.084503 21.0 177.096207 13.0 186.995499 14.0 200.964203 22.0 202.986801 15.0 207.005493 10.0 207.088104 14.0 209.010895 21.0 227.001404 14.0 230.992294 17.0 231.986893 18.0 247.035202 15.0 281.142395 19.0 292.005707 13.0 294.983185 13.0 295.092194 16.0 298.125092 17.0 298.227905 11.0 299.1651 413.0 306.863403 15.0 321.142395 15.0 331.08429 13.0 461.220612 360.0 462.231506 19.0 463.213806 12.0 465.177399 13.0 483.189697 13.0 607.276123 999.0 608.278381 208.0 609.282471 46.0 619.247375 14.0 645.211487 14.0 667.259705 10.0 1198.22229 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323749 PEPMASS=273.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323749 SCANS=2210 58.905998 21.0 66.657898 24.0 67.422997 21.0 71.077599 21.0 79.384499 21.0 109.926102 23.0 144.045395 999.0 188.035095 823.0 212.246201 28.0 229.021698 36.0 266.471405 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323750 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 194.0569 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323750 SCANS=2211 59.012501 665.0 67.508499 48.0 71.012398 496.0 72.991501 67.0 73.028 141.0 83.012901 54.0 85.027901 160.0 87.007401 60.0 87.023598 60.0 89.023003 999.0 91.797997 243.0 97.028 52.0 99.007103 81.0 101.023102 589.0 109.028297 61.0 113.0233 331.0 116.070503 60.0 116.8647 48.0 119.033401 329.0 121.028 71.0 125.023201 182.0 131.033798 83.0 134.035706 123.0 135.043701 114.0 140.189499 50.0 143.033401 107.0 160.0159 103.0 161.023804 64.0 161.044601 194.0 164.083405 146.0 165.090897 99.0 169.864594 61.0 175.038696 390.0 179.055298 91.0 179.070999 51.0 193.049194 303.0 197.045898 108.0 199.293701 56.0 199.570099 54.0 221.891006 51.0 230.169998 59.0 235.060394 117.0 263.079102 56.0 269.081299 154.0 285.11261 116.0 300.159607 52.0 323.0979 88.0 387.141388 56.0 485.18689 54.0 503.136688 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323751 PEPMASS=508.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 179.9805 Da; putative annotation: N/A; putative formula: C6N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323751 SCANS=2212 52.189301 20.0 62.246201 17.0 64.348 18.0 78.958702 25.0 91.815598 16.0 134.041794 27.0 134.046997 454.0 173.459106 134.0 217.619797 22.0 285.9245 21.0 327.71759 19.0 328.045105 999.0 350.027588 51.0 370.349487 21.0 410.049591 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323752 PEPMASS=355.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 77.9876 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323752 SCANS=2213 51.1367 11.0 58.0289 23.0 59.012901 23.0 70.028801 46.0 71.049202 15.0 87.055603 29.0 98.256897 10.0 109.637398 10.0 118.0326 49.0 127.544197 10.0 128.071396 44.0 129.065994 45.0 130.032501 131.0 139.087402 15.0 146.081604 581.0 147.047302 14.0 147.059006 67.0 189.070602 15.0 217.119202 211.0 259.113403 27.0 277.122986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323753 PEPMASS=459.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 170.0936 Da; putative annotation: N/A; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D10:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323753 SCANS=2214 57.600601 17.0 61.760601 20.0 65.6026 20.0 97.029198 19.0 109.029404 129.0 112.687401 19.0 112.769897 22.0 121.029602 21.0 123.045502 40.0 125.024399 148.0 125.097198 131.0 137.024796 72.0 151.040207 70.0 152.011902 31.0 153.019806 38.0 161.061401 31.0 168.125 20.0 169.087006 211.0 179.035202 84.0 180.381393 20.0 187.039902 36.0 203.070999 122.0 205.050903 69.0 223.748795 25.0 227.070099 26.0 245.082001 303.0 289.071686 999.0 321.281799 21.0 381.609711 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323754 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323754 SCANS=2215 59.013199 387.0 60.016499 16.0 71.013298 410.0 72.016701 15.0 72.992599 16.0 73.028999 54.0 75.008202 932.0 76.011703 17.0 85.029198 59.0 87.0084 55.0 89.024101 999.0 90.027397 30.0 91.914299 24.0 97.029297 30.0 101.020798 18.0 101.0242 598.0 101.027603 13.0 102.027702 37.0 103.003601 65.0 105.019203 274.0 113.024399 350.0 114.027802 14.0 115.003601 14.0 119.030602 19.0 119.034897 409.0 120.0383 15.0 125.024696 16.0 129.019302 23.0 131.034897 102.0 133.014099 96.0 135.0298 11.0 141.019302 11.0 143.034897 112.0 149.045395 50.0 159.0298 14.0 161.045395 127.0 173.045502 13.0 179.056 496.0 180.059204 38.0 189.040497 22.0 191.056107 102.0 192.059601 42.0 209.066605 127.0 221.066803 81.0 225.017395 15.0 267.072205 13.0 341.1091 81.0 342.113586 13.0 371.119202 196.0 372.123108 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323755 PEPMASS=598.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 60.0719 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:3M.N9:scan:15431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323755 SCANS=2216 59.012501 460.0 59.018002 69.0 59.021198 16.0 237.220398 221.0 237.223495 201.0 237.237701 17.0 239.236206 138.0 239.239304 141.0 239.245697 25.0 253.252594 36.0 253.257507 24.0 254.247299 96.0 254.250595 81.0 254.258698 16.0 255.230896 134.0 255.244003 23.0 268.264313 37.0 280.264313 703.0 280.276306 40.0 280.281403 24.0 280.284912 22.0 281.266205 25.0 296.259308 146.0 300.292908 37.0 300.298187 23.0 490.481903 21.0 490.497711 248.0 491.501587 24.0 491.508301 16.0 506.477905 18.0 506.491699 269.0 506.51239 42.0 506.526215 18.0 506.530792 19.0 507.497986 17.0 520.512207 24.0 538.52002 999.0 538.541321 19.0 539.521973 87.0 539.529175 71.0 539.543396 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323756 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 26.0255 Da; putative annotation: N/A; putative formula: CH2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084865:20200108_NBC_UMETAB108_Globomycin_NEG_14:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323756 SCANS=2217 90.962898 111.0 91.054901 730.0 92.024597 120.0 118.992599 130.0 119.049797 999.0 126.200897 135.0 135.019608 372.0 136.267395 119.0 137.395493 121.0 148.390396 115.0 148.415802 322.0 148.427399 243.0 148.433899 895.0 148.444901 540.0 148.451706 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323757 PEPMASS=544.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 365.1122 Da; putative annotation: N/A; putative formula: C18H15N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323757 SCANS=2218 53.4972 55.0 54.675301 64.0 58.7491 61.0 59.012798 999.0 69.0336 176.0 71.012802 581.0 71.183701 61.0 72.992203 117.0 79.272499 59.0 87.007797 74.0 89.023598 423.0 97.028603 112.0 101.023399 264.0 113.023499 168.0 117.846497 55.0 119.034203 370.0 127.149597 64.0 131.036896 599.0 134.877899 58.0 145.052597 107.0 146.060303 450.0 166.112701 60.0 179.055603 227.0 188.071198 102.0 195.857697 73.0 197.047501 80.0 200.071106 73.0 213.994705 65.0 216.067703 219.0 218.082001 231.0 234.077103 271.0 256.097412 81.0 276.087311 134.0 313.91391 63.0 431.616211 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323758 PEPMASS=347.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:10721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323758 SCANS=2219 83.050003 461.0 84.0532 27.0 91.913803 11.0 93.0345 87.0 109.029701 39.0 121.025101 14.0 121.029602 408.0 122.032898 25.0 189.092102 114.0 190.095596 13.0 205.087006 581.0 206.0905 84.0 311.128815 999.0 312.132111 217.0 313.134613 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323759 PEPMASS=490.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 149.0503 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323759 SCANS=2220 59.012402 259.0 68.404602 33.0 71.012398 204.0 87.007202 14.0 89.022903 519.0 99.924202 13.0 101.022903 200.0 113.023102 153.0 116.927002 34.0 119.025398 12.0 119.0336 286.0 130.013107 10.0 131.033997 56.0 143.033493 100.0 146.044495 34.0 148.042404 999.0 149.044296 43.0 161.044403 102.0 171.945496 113.0 179.054993 381.0 231.966293 17.0 273.977814 57.0 327.953888 16.0 341.108307 516.0 453.791107 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323760 PEPMASS=766.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Dephosphocoenzyme A (delta mass: 79.9728 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:3602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323760 SCANS=2221 68.866402 18.0 70.0755 17.0 76.804703 17.0 78.955498 19.0 78.9561 33.0 78.956802 110.0 78.957497 367.0 78.958099 691.0 78.958801 999.0 78.959503 887.0 78.960098 542.0 78.9608 223.0 78.961502 56.0 78.962097 19.0 78.962799 22.0 78.963402 17.0 80.223396 17.0 96.968697 22.0 96.969597 25.0 96.970497 20.0 107.035797 22.0 107.036903 22.0 125.503601 19.0 125.504898 17.0 134.044601 28.0 134.046005 43.0 134.047501 66.0 134.048996 36.0 134.050507 19.0 139.209503 19.0 139.211105 17.0 158.9216 25.0 158.923492 54.0 158.9254 70.0 158.927307 41.0 158.929199 24.0 201.136597 18.0 203.238602 18.0 208.037201 24.0 208.039993 25.0 208.042892 18.0 218.1035 17.0 218.106598 19.0 419.04071 22.0 419.048798 23.0 419.057007 17.0 741.504883 19.0 741.524109 29.0 741.543213 29.0 741.562378 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323761 PEPMASS=409.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Cinnamoylglycine (delta mass: 205.0711 Da; putative annotation: N/A; putative formula: C7H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323761 SCANS=2222 59.012402 18.0 78.957397 19.0 82.028297 20.0 113.022598 11.0 117.069199 53.0 130.064407 107.0 132.080307 21.0 152.994095 28.0 160.074997 500.0 161.077698 13.0 204.064697 999.0 205.068207 15.0 220.040497 28.0 326.943787 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323762 PEPMASS=325.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0539 Da; putative annotation: N/A; putative formula: C5H12N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:5941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323762 SCANS=2223 58.005199 93.0 58.005699 112.0 58.0061 100.0 59.011902 91.0 59.012402 302.0 59.012798 535.0 59.013199 716.0 59.013699 588.0 59.014099 351.0 59.0145 130.0 71.012299 327.0 71.012901 662.0 71.013397 999.0 71.014 918.0 71.014603 560.0 71.015099 230.0 72.991898 103.0 72.9925 159.0 72.993103 170.0 72.993698 128.0 74.006599 100.0 85.028397 108.0 85.029099 142.0 85.0298 132.0 87.009003 99.0 89.022102 119.0 89.022903 380.0 89.023697 657.0 89.024498 790.0 89.025299 561.0 89.0261 299.0 101.022598 107.0 101.023598 171.0 101.024498 197.0 101.025497 164.0 101.026497 97.0 127.039497 100.0 145.048599 98.0 145.050293 124.0 145.051895 106.0 161.045593 123.0 161.047501 117.0 163.058701 141.0 163.060699 201.0 163.062698 208.0 163.064697 156.0 183.010605 100.0 183.012894 115.0 276.503815 94.0 317.856598 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323763 PEPMASS=545.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 333.1132 Da; putative annotation: N/A; putative formula: C17H20NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323763 SCANS=2224 79.954498 40.0 79.9552 171.0 79.955902 480.0 79.956596 812.0 79.957199 999.0 79.957901 741.0 79.958603 421.0 79.959297 137.0 79.959999 41.0 80.962799 28.0 80.963501 99.0 80.964203 191.0 80.964897 280.0 80.9655 252.0 80.966202 154.0 80.966904 64.0 104.0494 23.0 104.0504 28.0 104.051399 24.0 120.0448 17.0 120.046097 20.0 120.047302 17.0 131.034103 44.0 131.035507 92.0 131.036896 140.0 131.038406 129.0 131.039795 79.0 131.041199 33.0 132.0401 46.0 132.041504 186.0 132.042999 449.0 132.044403 733.0 132.045898 824.0 132.047302 572.0 132.048706 305.0 132.050201 94.0 132.051605 30.0 132.053101 20.0 132.056 18.0 211.989197 17.0 211.992203 66.0 211.995102 255.0 211.998001 534.0 212.001007 830.0 212.003906 829.0 212.006805 536.0 212.009705 260.0 212.012695 79.0 212.015594 28.0 212.018494 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323764 PEPMASS=1061.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 708.2079 Da; putative annotation: N/A; putative formula: C38H28N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3146:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323764 SCANS=2225 93.034103 18.0 111.0438 14.0 134.035706 10.0 135.043793 180.0 137.026093 24.0 155.034302 37.0 161.023407 33.0 173.044296 816.0 174.0495 21.0 179.034103 579.0 191.055496 401.0 192.061707 28.0 339.048187 11.0 353.088104 999.0 354.09491 75.0 500.569702 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323765 PEPMASS=329.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Phe (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:49_b1t4_Nrp:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323765 SCANS=2226 88.039398 51.0 91.054298 16.0 113.071098 472.0 116.070702 58.0 117.074203 20.0 147.044403 172.0 164.070999 45.0 168.065994 48.0 195.113495 12.0 213.124298 12.0 217.134201 35.0 257.11441 75.0 261.124603 999.0 285.237396 20.0 329.101715 11.0 329.226288 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323766 PEPMASS=561.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 382.1114 Da; putative annotation: N/A; putative formula: C20H14N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323766 SCANS=2227 59.013699 286.0 69.2686 32.0 71.013802 259.0 85.029602 39.0 87.008698 89.0 89.0243 930.0 91.882896 37.0 101.024399 323.0 102.132301 40.0 113.024399 438.0 119.035004 267.0 125.024597 102.0 131.035004 95.0 143.035095 333.0 145.050095 50.0 149.045807 45.0 161.045593 407.0 163.0616 84.0 166.072906 37.0 171.029694 120.0 179.055893 999.0 184.191498 35.0 191.020294 82.0 191.056396 61.0 205.072205 250.0 207.050903 104.0 247.082001 51.0 330.449188 36.0 471.5448 38.0 526.515015 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323767 PEPMASS=507.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.0426 Da; putative annotation: N/A; putative formula: C9H18O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323767 SCANS=2228 51.090599 10.0 55.753799 11.0 59.0135 50.0 60.281399 13.0 60.577801 11.0 66.809097 11.0 67.724297 13.0 71.013603 65.0 72.505699 15.0 72.992798 80.0 73.029297 19.0 85.029503 140.0 86.564003 12.0 87.008698 18.0 89.0242 64.0 92.064003 20.0 95.013802 56.0 99.008904 13.0 103.003601 50.0 113.024399 999.0 113.0326 16.0 115.003601 22.0 129.019394 34.0 130.400497 13.0 131.034805 43.0 133.014297 99.0 153.016907 20.0 154.995697 96.0 157.014297 18.0 163.437103 14.0 171.324493 16.0 174.724594 14.0 175.024597 445.0 191.434494 16.0 193.0354 186.0 204.035294 32.0 215.018295 56.0 219.057999 235.0 236.025208 27.0 242.177002 51.0 263.048706 22.0 264.158813 43.0 314.243011 31.0 439.080505 66.0 507.257599 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323768 PEPMASS=423.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 97.9634 Da; putative annotation: N/A; putative formula: C3H-2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_53.109:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323768 SCANS=2229 59.015202 16.0 61.988499 11.0 80.963799 14.0 82.959198 25.0 82.965897 28.0 96.960403 23.0 148.998001 12.0 176.979996 14.0 176.993805 20.0 183.0112 217.0 184.018204 23.0 197.027802 221.0 198.036896 57.0 199.021103 14.0 210.004303 15.0 227.130096 20.0 311.166992 147.0 315.071289 45.0 324.143494 31.0 325.182312 999.0 333.074188 47.0 338.191315 28.0 339.193298 128.0 339.20929 63.0 341.203003 144.0 355.179901 19.0 355.196899 77.0 423.341003 14.0 423.386108 70.0 423.419495 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323769 PEPMASS=340.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.0788 Da; putative annotation: N/A; putative formula: C7H16NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323769 SCANS=2230 59.012798 768.0 60.016102 148.0 71.012802 506.0 72.016197 124.0 73.028503 12.0 83.012802 13.0 85.028397 37.0 86.031799 19.0 87.007698 31.0 88.0112 18.0 89.023399 999.0 90.026802 315.0 95.012703 13.0 101.023399 330.0 102.026802 139.0 113.023399 273.0 114.026802 179.0 119.033997 427.0 120.0373 190.0 131.033997 53.0 132.037506 31.0 143.034103 77.0 144.037399 85.0 149.044495 24.0 150.048096 19.0 161.044693 94.0 162.048004 77.0 179.055405 333.0 180.058701 283.0 223.928497 12.0 303.503387 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323770 PEPMASS=409.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 180.0633 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323770 SCANS=2231 92.049301 37.0 100.040001 64.0 100.0495 13.0 116.050598 311.0 142.067001 199.0 156.074097 80.0 168.0784 33.0 178.925705 17.0 183.099304 17.0 185.109894 358.0 229.098999 999.0 319.994385 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323771 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 230.1605 Da; putative annotation: N/A; putative formula: C7H18N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323771 SCANS=2232 57.0331 15.0 59.012402 22.0 72.991501 12.0 73.028 40.0 80.9636 15.0 87.007103 20.0 96.958504 11.0 99.043701 12.0 107.0485 12.0 135.043701 497.0 136.047104 34.0 137.059296 11.0 161.022995 21.0 179.033707 999.0 180.037201 88.0 193.049301 28.0 215.143097 11.0 217.158905 10.0 245.117203 12.0 245.153198 24.0 245.190704 14.0 271.133911 11.0 277.179413 12.0 289.143707 21.0 289.179901 27.0 303.195801 14.0 321.169098 21.0 321.205597 17.0 333.13739 15.0 333.169495 14.0 347.147308 10.0 347.185608 14.0 365.157715 35.0 365.196014 37.0 373.091797 339.0 374.095612 72.0 377.160187 10.0 408.174103 15.0 409.145996 83.0 409.186096 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323772 PEPMASS=252.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,5-Trichlorophenol (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:8241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323772 SCANS=2233 57.034 11.0 57.822701 11.0 66.636703 13.0 71.049896 43.0 79.330399 12.0 83.050003 29.0 91.905998 23.0 104.719398 12.0 111.345299 12.0 115.0401 61.0 121.220299 11.0 132.961899 41.0 158.941193 817.0 161.484497 14.0 188.065002 12.0 194.917892 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323773 PEPMASS=472.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 131.0579 Da; putative annotation: N/A; putative formula: C5H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323773 SCANS=2234 59.013199 49.0 71.013397 64.0 89.0242 166.0 101.024498 48.0 113.024399 42.0 119.034897 71.0 128.035507 18.0 130.050903 396.0 143.034897 15.0 161.046005 23.0 179.056107 101.0 341.108795 999.0 472.167206 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323774 PEPMASS=445.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Madurastatin B2 (delta mass: 221.0686 Da; putative annotation: N/A; putative formula: C11H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323774 SCANS=2235 50.222599 11.0 56.401901 14.0 56.708801 12.0 58.430599 13.0 70.0839 14.0 70.519096 11.0 72.087196 12.0 93.033203 42.0 104.033798 19.0 124.565903 13.0 137.023193 374.0 150.054794 254.0 162.054901 704.0 176.034103 55.0 180.065704 82.0 194.045105 443.0 206.046005 24.0 212.622803 15.0 223.431198 18.0 224.056 999.0 249.882507 14.0 377.091309 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323775 PEPMASS=661.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 468.2874 Da; putative annotation: N/A; putative formula: C29H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:7712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323775 SCANS=2236 57.033001 15.0 58.004398 25.0 59.012199 164.0 71.012199 232.0 72.991402 427.0 73.027901 59.0 75.007202 24.0 78.957397 20.0 85.027802 175.0 87.007103 27.0 89.022697 148.0 92.190598 39.0 95.012199 31.0 96.958504 155.0 99.007103 21.0 101.022903 137.0 103.001999 164.0 113.022903 500.0 113.030899 22.0 129.017807 75.0 131.033493 122.0 133.013107 62.0 150.836594 10.0 152.994095 22.0 157.012695 36.0 157.1185 11.0 163.023407 33.0 171.004898 17.0 175.023804 58.0 193.034302 999.0 437.307709 26.0 455.318604 105.0 469.294495 27.0 593.831482 10.0 661.323181 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323776 PEPMASS=145.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 9.9701 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323776 SCANS=2237 55.017601 11.0 57.033199 12.0 59.012501 125.0 71.012398 55.0 72.991699 119.0 75.007301 999.0 76.010597 25.0 78.957603 11.0 79.956001 38.0 85.028099 45.0 87.007401 24.0 89.023003 58.0 94.979401 25.0 96.958603 25.0 96.968201 26.0 99.007301 13.0 117.017998 52.0 124.005898 17.0 124.990097 38.0 129.018005 27.0 131.033707 20.0 135.028702 343.0 136.031998 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323777 PEPMASS=387.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 298.0573 Da; putative annotation: N/A; putative formula: C9H19N2O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:5377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323777 SCANS=2238 58.004501 30.0 59.007999 11.0 59.012299 839.0 71.012299 269.0 72.991501 36.0 85.027901 91.0 87.007401 16.0 89.022903 253.0 92.110298 14.0 95.012497 18.0 96.958702 43.0 101.022903 234.0 113.023003 105.0 119.033699 114.0 131.033707 12.0 147.079895 11.0 163.111694 667.0 207.102097 106.0 209.031097 12.0 289.112213 11.0 307.121796 75.0 387.166901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323778 PEPMASS=351.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 79.9559 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323778 SCANS=2239 56.124699 16.0 65.001701 19.0 83.012299 30.0 93.033203 84.0 96.958801 135.0 107.012497 76.0 119.048897 253.0 134.406693 21.0 138.218704 20.0 151.002502 572.0 166.101593 20.0 177.0186 71.0 189.481796 19.0 190.213898 18.0 193.459396 18.0 252.203995 22.0 255.054199 27.0 259.961914 22.0 269.04599 60.0 271.061615 999.0 271.091614 30.0 283.049805 38.0 351.017487 46.0 351.163391 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323779 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323779 SCANS=2240 108.020401 29.0 109.027901 17.0 136.014999 73.0 137.022995 999.0 299.076691 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323780 PEPMASS=663.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 322.2141 Da; putative annotation: N/A; putative formula: C19H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:12314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323780 SCANS=2241 55.277802 84.0 56.438801 82.0 59.013199 487.0 61.3494 90.0 61.987801 144.0 63.5923 100.0 65.553802 89.0 71.013298 386.0 75.138397 91.0 81.285797 95.0 82.993301 102.0 85.029503 112.0 89.024101 645.0 95.013397 109.0 101.0242 398.0 112.210899 96.0 112.985802 201.0 113.024597 308.0 115.920502 115.0 119.035004 382.0 127.630096 103.0 179.048294 102.0 211.572495 105.0 293.212189 999.0 294.21579 278.0 341.108612 211.0 441.792114 106.0 450.805298 110.0 497.176086 114.0 541.22052 107.0 586.924927 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323781 PEPMASS=911.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(3R,4S,8S,8aS)-3-Hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (delta mass: 456.2519 Da; putative annotation: N/A; putative formula: C20H36N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8452:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323781 SCANS=2242 93.033897 28.0 99.044899 48.0 136.016602 122.0 137.024002 232.0 217.159195 12.0 355.191986 303.0 356.193512 14.0 455.244812 999.0 456.249298 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323782 PEPMASS=801.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one (delta mass: 401.244 Da; putative annotation: N/A; putative formula: C22H27N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8506:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323782 SCANS=2243 163.026093 33.0 176.0345 37.0 177.042404 72.0 209.033798 30.0 382.203491 10.0 400.213898 999.0 401.217896 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323783 PEPMASS=273.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:4406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323783 SCANS=2244 58.815899 34.0 64.831497 33.0 72.93 34.0 78.821899 44.0 83.201698 46.0 87.008301 223.0 90.263 33.0 90.2911 36.0 91.924004 35.0 93.004204 40.0 93.178703 36.0 111.008698 999.0 112.011902 54.0 112.5495 47.0 128.0354 59.0 143.034897 166.0 161.714905 48.0 169.013901 72.0 173.008804 110.0 182.304398 43.0 183.016006 44.0 184.6185 43.0 205.034805 333.0 213.499207 38.0 240.792999 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323784 PEPMASS=327.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 98.1139 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323784 SCANS=2245 67.030296 26.0 74.006203 27.0 78.959198 742.0 79.960899 47.0 81.022499 34.0 96.960297 795.0 100.042397 35.0 102.055199 144.0 109.040497 226.0 115.088303 45.0 124.075302 31.0 127.0513 501.0 127.5578 31.0 128.034805 437.0 138.059494 25.0 138.979507 143.0 141.065903 25.0 146.045105 97.0 151.086594 51.0 152.072998 211.0 153.066696 215.0 167.048401 54.0 169.069305 45.0 169.098907 50.0 170.093506 82.0 171.077606 114.0 183.570099 71.0 185.054993 28.0 195.113205 49.0 204.101593 50.0 211.000107 438.0 212.138 81.0 224.142502 62.0 226.096893 115.0 229.0103 999.0 241.101303 70.0 248.089005 27.0 256.128693 167.0 256.149902 33.0 263.097809 851.0 268.131287 51.0 279.144714 93.0 283.137085 23.0 290.125885 89.0 305.133209 109.0 306.146088 49.0 312.122406 37.0 324.153015 44.0 327.123291 176.0 327.140015 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323785 PEPMASS=516.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 337.1158 Da; putative annotation: N/A; putative formula: C16H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D9:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323785 SCANS=2246 50.285801 46.0 59.0131 635.0 66.970596 57.0 69.783897 54.0 71.013199 422.0 85.028999 100.0 85.2183 55.0 89.024002 999.0 91.916298 95.0 99.045097 59.0 101.0243 266.0 110.980301 54.0 113.024597 246.0 119.035004 405.0 124.016502 128.0 129.986404 58.0 138.031998 71.0 138.619797 59.0 138.797104 60.0 139.039795 585.0 143.035202 76.0 161.045395 110.0 165.056305 81.0 179.056 277.0 193.617401 66.0 283.082214 320.0 302.329712 60.0 350.07251 62.0 356.274292 78.0 366.685486 60.0 379.181396 62.0 383.552887 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323786 PEPMASS=479.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 288.0378 Da; putative annotation: N/A; putative formula: C9H16N4O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:Blank_NEG_2:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323786 SCANS=2247 50.451401 36.0 57.153801 37.0 65.188904 37.0 85.028397 128.0 87.007896 217.0 111.007797 999.0 111.4002 38.0 129.018906 61.0 129.723099 32.0 150.541504 36.0 173.009201 73.0 181.2966 31.0 182.049103 35.0 184.102997 41.0 190.578003 35.0 191.019196 749.0 199.602997 37.0 224.293793 41.0 224.316406 44.0 268.273102 41.0 316.320404 33.0 425.753815 47.0 446.025696 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323787 PEPMASS=445.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 266.115 Da; putative annotation: N/A; putative formula: C14H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:5216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323787 SCANS=2248 54.169201 52.0 54.262402 49.0 58.0051 90.0 59.0131 572.0 61.168499 58.0 61.987801 395.0 61.990299 56.0 65.824699 55.0 71.013298 746.0 71.049599 71.0 72.992599 154.0 85.029198 205.0 89.024101 653.0 101.0243 313.0 113.0242 204.0 119.034897 374.0 147.118301 79.0 149.563705 64.0 159.117798 371.0 161.044693 76.0 176.690903 65.0 177.127899 154.0 179.056305 217.0 203.107697 999.0 221.118301 754.0 247.097 374.0 265.106903 345.0 315.175995 72.0 396.918701 63.0 427.157715 258.0 445.170013 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323788 PEPMASS=772.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 683.5352 Da; putative annotation: N/A; putative formula: C40H69N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:8620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323788 SCANS=2249 54.681702 24.0 58.004601 35.0 59.0126 962.0 69.097702 256.0 71.012497 371.0 71.945396 24.0 72.991898 49.0 80.730202 46.0 82.584198 26.0 85.028397 59.0 89.023201 290.0 95.012398 37.0 96.775803 50.0 96.782097 54.0 101.023201 195.0 104.739197 25.0 111.546997 28.0 113.023201 143.0 119.033699 142.0 125.635902 34.0 138.262894 27.0 143.033493 40.0 179.054993 113.0 225.221893 109.0 253.215805 30.0 281.243988 26.0 546.489319 357.0 564.499207 139.0 586.674377 30.0 726.553284 999.0 727.550415 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323789 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 89.0473 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:4784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323789 SCANS=2250 59.013199 55.0 71.013298 77.0 87.008499 270.0 88.003799 22.0 88.011902 66.0 88.0401 34.0 89.0242 225.0 101.024498 69.0 113.024399 56.0 119.035004 94.0 131.034805 12.0 143.035095 17.0 161.045593 30.0 179.056198 131.0 341.108795 999.0 342.113007 24.0 430.129913 35.0 430.177094 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323790 PEPMASS=643.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.3664 Da; putative annotation: N/A; putative formula: C25H48N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E5:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323790 SCANS=2251 59.013302 511.0 71.013496 527.0 73.351097 126.0 73.613297 137.0 89.0242 999.0 91.919998 160.0 101.024696 198.0 113.024803 295.0 119.0355 567.0 128.263596 142.0 130.716202 128.0 179.0569 416.0 210.597 141.0 216.300797 160.0 434.778107 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323791 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 198.0303 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323791 SCANS=2252 51.003502 161.0 51.953201 126.0 59.0135 368.0 59.883999 146.0 66.548599 137.0 71.013901 484.0 78.716202 128.0 80.339104 146.0 89.024498 744.0 101.024498 444.0 113.024498 413.0 119.035004 386.0 130.193497 142.0 134.478104 133.0 143.034897 136.0 159.408203 158.0 161.045105 262.0 179.056198 385.0 187.723999 144.0 206.960999 169.0 209.660095 999.0 323.098389 344.0 328.214111 148.0 356.712097 158.0 389.816711 197.0 503.161499 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323792 PEPMASS=351.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 139.9198 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:5374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323792 SCANS=2253 55.284801 13.0 55.686798 14.0 57.8438 13.0 64.258003 13.0 69.363998 13.0 79.957199 275.0 80.960602 19.0 80.964996 262.0 95.916603 15.0 116.928596 729.0 123.423897 13.0 132.045593 103.0 158.895493 19.0 178.279007 17.0 178.293304 22.0 212.003006 999.0 220.882507 18.0 241.709503 13.0 280.978912 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323793 PEPMASS=715.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 388.1127 Da; putative annotation: N/A; putative formula: C16H24N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323793 SCANS=2254 50.117199 12.0 56.298199 15.0 58.960098 13.0 59.0131 51.0 61.9963 12.0 63.5005 12.0 64.005501 13.0 67.536201 13.0 71.013298 19.0 79.448097 15.0 83.049797 100.0 85.065399 38.0 85.356903 18.0 85.938904 14.0 86.205101 15.0 91.912201 16.0 96.702499 14.0 98.066597 16.0 101.024399 17.0 103.800301 18.0 109.029404 64.0 116.234802 16.0 117.370697 15.0 121.029404 176.0 121.175797 18.0 122.107101 17.0 125.024399 18.0 136.263306 19.0 139.304398 15.0 147.045197 48.0 154.399399 19.0 169.014496 46.0 176.660904 15.0 179.071594 46.0 203.071106 22.0 205.086807 523.0 205.0961 35.0 206.090302 70.0 241.859497 15.0 287.748199 18.0 287.766388 16.0 325.1091 41.0 327.123596 999.0 328.126801 175.0 595.726685 19.0 643.847473 23.0 667.846313 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323794 PEPMASS=737.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 380.132 Da; putative annotation: N/A; putative formula: C15H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:4722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323794 SCANS=2255 179.108597 56.0 245.155899 62.0 271.135498 25.0 277.218597 34.0 278.222107 24.0 279.233398 28.0 280.238403 22.0 289.145599 44.0 311.203003 53.0 313.218811 101.0 339.197906 210.0 357.208313 999.0 669.275085 13.0 737.328186 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323795 PEPMASS=308.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 139.8837 Da; putative annotation: N/A; putative formula: HO-1P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C6:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323795 SCANS=2256 60.6231 111.0 79.957703 138.0 80.723602 126.0 96.961197 187.0 97.378304 122.0 105.036003 187.0 116.9086 226.0 122.038399 223.0 123.046799 619.0 150.032898 170.0 151.041306 999.0 157.298492 124.0 255.0448 154.0 258.202087 132.0 309.01059 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323796 PEPMASS=279.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 110.006 Da; putative annotation: N/A; putative formula: C3H2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T6:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323796 SCANS=2257 52.482201 95.0 53.311798 83.0 57.246201 88.0 59.121399 83.0 60.222698 72.0 62.559299 62.0 73.089401 93.0 75.036598 75.0 79.957603 543.0 91.9729 109.0 96.961098 130.0 98.946098 80.0 105.036102 139.0 108.023003 113.0 109.816101 92.0 115.102303 82.0 115.260597 80.0 122.038597 218.0 122.370697 89.0 123.0467 572.0 133.965607 85.0 151.041306 999.0 211.546799 82.0 278.999786 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323797 PEPMASS=405.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 128.0816 Da; putative annotation: N/A; putative formula: C3H8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323797 SCANS=2258 59.0126 11.0 71.012497 10.0 78.957703 37.0 83.048897 14.0 96.958702 23.0 96.968102 11.0 97.064499 15.0 107.048897 70.0 111.080002 20.0 115.074997 21.0 121.028099 333.0 122.031403 17.0 125.095802 66.0 127.111397 442.0 128.114594 21.0 129.127197 24.0 134.035904 999.0 135.038803 53.0 135.044403 28.0 147.007294 90.0 165.017899 24.0 173.117096 11.0 187.095795 24.0 205.158096 48.0 216.934097 10.0 233.153305 103.0 234.156906 12.0 273.151611 41.0 277.143097 703.0 278.146515 84.0 297.241913 10.0 318.887604 19.0 386.815002 15.0 404.316498 10.0 405.299408 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323798 PEPMASS=541.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 390.1523 Da; putative annotation: N/A; putative formula: C15H22N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323798 SCANS=2259 55.008301 52.0 59.011501 79.0 59.013901 855.0 64.488503 55.0 70.122398 55.0 71.013901 573.0 73.029503 678.0 74.545097 57.0 78.959 203.0 85.0299 75.0 87.384399 79.0 89.024399 395.0 91.459396 169.0 96.969597 95.0 101.018402 77.0 101.0242 332.0 101.551598 70.0 113.024498 168.0 119.034897 119.0 123.492203 73.0 125.024696 83.0 126.792 62.0 133.051102 115.0 139.076904 199.0 141.708893 69.0 151.061493 209.0 165.869202 72.0 167.071304 93.0 179.056305 92.0 199.098099 999.0 240.880096 74.0 241.107803 131.0 295.103607 98.0 298.819611 87.0 313.114014 664.0 404.282501 81.0 423.755402 89.0 508.097504 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323799 PEPMASS=234.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T4_neg_2:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323799 SCANS=2260 65.997498 10.0 131.037201 13.0 132.044601 12.0 162.055695 15.0 190.050598 999.0 202.014404 68.0 234.040894 440.0 234.083099 10.0 234.158798 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323800 PEPMASS=863.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 526.175 Da; putative annotation: N/A; putative formula: C31H30N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.HWS3_neg:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323800 SCANS=2261 93.033997 13.0 119.050003 11.0 137.023605 17.0 155.0345 21.0 163.039993 114.0 164.043503 14.0 173.045502 596.0 174.048492 41.0 337.092712 999.0 338.095886 155.0 339.097412 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323801 PEPMASS=379.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 38.6111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323801 SCANS=2262 59.012402 91.0 71.012299 25.0 89.022797 85.0 101.022903 27.0 113.0233 25.0 119.033401 43.0 123.043701 31.0 143.033997 21.0 161.0448 29.0 179.055603 171.0 180.058502 16.0 199.0177 32.0 217.029297 210.0 218.031998 14.0 255.231796 17.0 283.262695 13.0 303.232086 15.0 341.108185 999.0 341.125885 14.0 342.111389 149.0 343.112793 89.0 344.115509 11.0 379.080994 453.0 380.087799 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323802 PEPMASS=597.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.8011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323802 SCANS=2263 54.300999 13.0 56.155499 12.0 59.012402 169.0 59.677399 13.0 66.172501 109.0 66.175301 16.0 67.060097 12.0 71.012398 82.0 89.022903 256.0 91.502701 14.0 91.805603 13.0 97.714897 18.0 101.023003 135.0 110.843201 12.0 112.739502 13.0 113.0233 59.0 119.0336 99.0 120.988098 14.0 131.033493 14.0 138.573593 13.0 143.033997 60.0 158.710403 13.0 161.0448 86.0 179.055603 352.0 193.312698 14.0 195.675797 13.0 210.289795 14.0 236.104599 15.0 255.233795 28.0 281.247894 72.0 283.265198 27.0 293.179413 18.0 297.280914 33.0 298.282501 78.0 341.108093 999.0 342.111298 62.0 373.593414 17.0 396.641693 13.0 523.356812 57.0 537.508911 141.0 548.423279 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323803 PEPMASS=432.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 263.0117 Da; putative annotation: N/A; putative formula: C9H5N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323803 SCANS=2264 52.185001 12.0 52.874901 13.0 59.660301 13.0 61.988201 22.0 64.361198 13.0 79.957603 362.0 80.965401 29.0 81.034798 28.0 91.990196 23.0 93.035103 56.0 93.286102 13.0 95.014099 23.0 95.050903 22.0 96.960899 166.0 97.030098 14.0 105.035599 22.0 108.022598 55.0 109.030602 24.0 121.030998 19.0 122.038498 314.0 123.046303 845.0 124.017197 14.0 124.0495 69.0 125.025398 100.0 136.252594 14.0 137.024994 29.0 151.041 999.0 152.044403 67.0 154.028107 31.0 163.579407 15.0 169.051895 63.0 185.944107 14.0 204.982101 68.0 248.981796 22.0 249.007599 652.0 250.010696 34.0 374.252106 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323804 PEPMASS=427.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 248.1042 Da; putative annotation: N/A; putative formula: C8H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097141_n:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323804 SCANS=2265 57.0331 79.0 59.012402 814.0 68.002701 66.0 71.012398 521.0 71.048599 67.0 73.028 79.0 83.048599 195.0 85.028099 189.0 87.007004 80.0 87.043602 175.0 89.023003 598.0 95.048698 80.0 97.028099 160.0 97.064499 83.0 99.007401 88.0 99.043701 260.0 99.0802 123.0 101.023201 187.0 101.059799 91.0 109.064003 91.0 111.043701 87.0 113.023003 143.0 113.059196 111.0 115.038696 216.0 123.043999 131.0 125.023201 189.0 125.059402 210.0 126.904198 77.0 127.0383 93.0 127.074997 85.0 131.033401 89.0 133.064301 169.0 135.080307 70.0 145.086105 725.0 165.091095 126.0 169.085495 73.0 189.091202 88.0 193.083694 344.0 203.143295 124.0 215.034302 72.0 217.107697 67.0 219.100403 70.0 221.117004 134.0 223.093994 88.0 247.095306 999.0 259.119995 183.0 281.103912 137.0 359.207611 97.0 383.210114 78.0 427.234985 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323805 PEPMASS=505.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 164.0058 Da; putative annotation: N/A; putative formula: C5H9O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:4653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323805 SCANS=2266 50.474899 14.0 52.2994 14.0 57.1861 13.0 57.599499 16.0 58.005402 47.0 59.013199 346.0 59.0317 12.0 65.282097 19.0 69.592499 15.0 71.013298 530.0 72.992599 81.0 73.560997 19.0 81.708397 15.0 85.029099 94.0 87.008598 28.0 88.335701 16.0 89.0242 551.0 95.013802 38.0 101.0243 243.0 113.024399 172.0 119.034897 143.0 141.016907 36.0 143.034805 27.0 153.017303 33.0 161.045105 45.0 163.039795 135.0 179.056305 213.0 183.027802 28.0 266.209412 18.0 341.108704 999.0 363.091003 81.0 423.112793 60.0 445.093201 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323806 PEPMASS=433.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 236.0834 Da; putative annotation: N/A; putative formula: C8H16N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323806 SCANS=2267 121.032501 11.0 123.009003 44.0 138.029907 95.0 153.056595 94.0 166.996597 39.0 182.020096 319.0 183.024902 14.0 196.034805 19.0 197.043793 999.0 198.045807 87.0 199.046707 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323807 PEPMASS=399.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 211.026 Da; putative annotation: N/A; putative formula: C6H6N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323807 SCANS=2268 107.424896 11.0 114.056503 45.0 131.046707 23.0 144.046097 752.0 159.033295 12.0 188.036194 999.0 210.018295 18.0 311.081085 24.0 355.07251 40.0 381.178986 16.0 399.061615 537.0 399.154205 14.0 399.190491 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323808 PEPMASS=894.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307265 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 506.1259 Da; putative annotation: N/A; putative formula: C24H28O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323808 SCANS=2269 74.990303 20.0 74.990898 28.0 74.9916 22.0 95.950897 19.0 95.951797 30.0 95.952698 27.0 96.956398 19.0 96.957298 53.0 96.958199 140.0 96.959099 236.0 96.959999 299.0 96.960899 227.0 96.9618 130.0 96.9627 37.0 135.969696 18.0 135.971207 20.0 146.0242 28.0 146.025894 53.0 146.027496 78.0 146.029205 70.0 146.030899 42.0 195.032593 24.0 195.035202 18.0 240.999695 22.0 241.003296 21.0 259.006104 20.0 259.010101 33.0 259.014008 35.0 259.018005 23.0 388.00061 20.0 388.007812 40.0 388.015106 130.0 388.022308 405.0 388.029602 726.0 388.036804 999.0 388.044098 834.0 388.0513 499.0 388.058594 187.0 388.065796 47.0 389.024506 54.0 389.031799 98.0 389.039093 137.0 389.046295 116.0 389.053589 70.0 389.060913 27.0 390.023712 38.0 390.030914 62.0 390.0383 75.0 390.045593 55.0 390.052887 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323809 PEPMASS=731.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323809 SCANS=2270 68.878403 111.0 68.878998 126.0 68.879501 84.0 135.967102 99.0 135.968597 199.0 135.970093 306.0 135.971603 309.0 135.973099 198.0 135.974594 92.0 152.991394 225.0 152.993195 431.0 152.994995 640.0 152.996796 596.0 152.998596 367.0 153.000397 156.0 241.003799 175.0 241.007401 331.0 241.010895 479.0 241.014496 427.0 241.018005 260.0 241.021606 105.0 279.219788 170.0 279.224213 471.0 279.228607 795.0 279.233093 999.0 279.237488 757.0 279.241913 435.0 279.246307 136.0 280.230988 90.0 280.235413 120.0 280.239899 96.0 315.039703 200.0 315.045013 327.0 315.050293 366.0 315.055603 252.0 315.060913 130.0 415.215088 90.0 415.223114 133.0 415.23111 117.0 595.249573 198.0 595.263306 512.0 595.2771 852.0 595.290894 992.0 595.304626 703.0 595.31842 383.0 595.332214 120.0 596.27179 118.0 596.285583 185.0 596.299377 185.0 596.313171 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323810 PEPMASS=363.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU022052 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323810 SCANS=2271 58.768902 68.0 70.517197 69.0 88.7743 68.0 99.925903 382.0 116.928703 92.0 130.993607 74.0 132.046204 94.0 158.940094 100.0 176.059601 358.0 237.511795 63.0 266.156189 121.0 291.1521 227.0 309.161499 999.0 327.171509 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323811 PEPMASS=561.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloe emodin (delta mass: 292.0345 Da; putative annotation: N/A; putative formula: C13H4N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:4503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323811 SCANS=2272 52.333698 18.0 53.601799 20.0 57.879398 17.0 64.329201 17.0 64.958504 20.0 64.990898 19.0 65.029999 18.0 80.212601 17.0 82.029701 24.0 123.994797 21.0 139.050003 18.0 147.430603 20.0 161.024506 24.0 183.044998 133.0 197.061493 25.0 211.039795 46.0 213.056 32.0 223.039902 54.0 226.0271 30.0 239.035004 259.0 240.042801 999.0 241.050797 79.0 257.045288 30.0 268.037292 114.0 269.045685 628.0 334.817993 23.0 381.13739 21.0 409.053894 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323812 PEPMASS=571.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 369.0543 Da; putative annotation: N/A; putative formula: C17H7N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323812 SCANS=2273 72.189796 38.0 72.308403 38.0 75.771797 34.0 77.387398 48.0 77.783302 31.0 78.485001 32.0 83.050102 91.0 85.522202 31.0 92.050499 521.0 102.713898 34.0 109.029404 999.0 109.954697 32.0 110.364899 39.0 114.241501 41.0 115.437202 35.0 132.355392 38.0 155.056702 37.0 156.081696 41.0 158.061295 52.0 202.087494 241.0 212.965607 37.0 261.244995 38.0 276.405914 43.0 334.278809 44.0 336.990295 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323813 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 198.0292 Da; putative annotation: N/A; putative formula: C8H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:65 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323813 SCANS=2274 59.012501 923.0 70.071701 165.0 71.012497 657.0 73.028 307.0 83.012497 124.0 85.028099 140.0 87.081497 53.0 88.017502 60.0 89.023003 291.0 95.012604 72.0 96.738197 48.0 96.778 57.0 97.028 183.0 101.023003 605.0 113.023003 326.0 119.033302 144.0 120.667 54.0 143.0336 118.0 161.044296 999.0 165.758896 49.0 179.054794 521.0 221.065994 277.0 263.077087 113.0 281.087402 96.0 341.108307 234.0 383.118103 658.0 425.128387 191.0 503.162292 174.0 532.027405 55.0 539.137573 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323814 PEPMASS=635.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:5502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323814 SCANS=2275 59.013199 26.0 70.029404 70.0 71.013397 60.0 71.024696 31.0 72.008698 45.0 85.028999 14.0 85.065804 32.0 86.024597 14.0 87.008499 14.0 89.0242 56.0 95.024902 95.0 101.024498 33.0 111.019798 35.0 113.024101 18.0 113.035599 421.0 114.0196 431.0 129.055801 40.0 130.059402 11.0 131.046204 999.0 131.071304 79.0 179.056305 45.0 221.066605 21.0 503.161896 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323815 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 96.021 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323815 SCANS=2276 55.017502 11.0 57.033298 38.0 59.009701 11.0 59.012501 202.0 67.017601 18.0 68.996803 12.0 71.012497 141.0 72.991699 35.0 73.028 19.0 75.0075 95.0 85.023003 13.0 85.028198 266.0 87.007301 90.0 89.023102 48.0 95.012497 68.0 97.028099 49.0 99.0075 107.0 103.002403 19.0 113.023102 204.0 115.002296 33.0 117.018097 41.0 129.017899 25.0 161.059998 197.0 174.031204 34.0 175.024002 24.0 187.0392 23.0 188.046799 18.0 189.054993 999.0 189.089996 13.0 285.077087 11.0 285.1138 26.0 365.088715 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323816 PEPMASS=367.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 37.9749 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:13200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323816 SCANS=2277 139.115402 11.0 171.100906 98.0 185.121994 25.0 197.111603 13.0 199.136398 35.0 201.109604 61.0 201.123596 17.0 202.117599 17.0 229.141205 14.0 275.211395 25.0 293.211914 42.0 311.219788 43.0 329.233398 999.0 331.230713 17.0 331.246002 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323817 PEPMASS=425.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 109.9978 Da; putative annotation: N/A; putative formula: CH-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:3831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323817 SCANS=2278 55.619598 10.0 69.892998 11.0 108.021797 96.0 109.029701 46.0 133.932602 12.0 152.011597 263.0 153.019501 127.0 165.019699 12.0 315.072296 999.0 425.070312 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323818 PEPMASS=1019.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-1_Neg_high:scan:4886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323818 SCANS=2279 152.994995 35.0 176.864899 37.0 176.866196 39.0 178.287506 67.0 178.288803 121.0 178.2901 143.0 178.291397 101.0 178.292694 56.0 241.006393 56.0 241.008408 98.0 241.010406 126.0 241.012405 93.0 241.014404 50.0 281.241913 84.0 281.244507 146.0 281.247009 182.0 281.249512 134.0 281.252106 74.0 303.225098 74.0 303.227997 138.0 303.230804 196.0 303.233612 173.0 303.236511 106.0 303.239288 46.0 315.047607 36.0 366.060699 38.0 417.230804 42.0 417.235413 73.0 417.23999 80.0 417.244507 50.0 440.946289 36.0 493.827087 38.0 534.762573 40.0 534.769287 36.0 579.282288 64.0 579.289795 88.0 579.297302 69.0 613.924377 37.0 613.932495 41.0 638.411011 35.0 695.897888 41.0 695.907715 35.0 883.485718 127.0 883.499695 411.0 883.513794 735.0 883.527893 999.0 883.541992 821.0 883.556091 491.0 883.57019 184.0 883.58429 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323819 PEPMASS=368.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323819 SCANS=2280 96.959801 12.0 102.054802 13.0 112.035004 10.0 119.052498 14.0 120.045601 67.0 128.036301 16.0 134.068497 26.0 144.045898 43.0 152.042694 54.0 155.082397 16.0 160.035904 48.0 160.044006 18.0 161.5401 39.0 162.057404 999.0 163.076202 16.0 176.071899 17.0 215.065308 18.0 224.048996 19.0 238.0793 15.0 244.122299 37.0 251.969696 15.0 252.042496 10.0 262.098389 38.0 264.117615 20.0 270.087097 21.0 280.158905 16.0 280.201385 16.0 322.134003 40.0 324.104492 62.0 324.139587 17.0 332.142914 11.0 350.101196 18.0 368.094604 24.0 368.169708 30.0 368.187897 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323820 PEPMASS=386.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trehalose CollisionEnergy:102040 (delta mass: 45.8019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:11040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323820 SCANS=2281 58.004501 12.0 59.012299 138.0 71.012299 390.0 72.9916 27.0 73.027901 12.0 83.012299 11.0 85.028 21.0 87.007301 56.0 89.022903 966.0 95.012398 12.0 101.023003 564.0 113.023003 296.0 119.033401 531.0 125.022797 17.0 131.033295 84.0 143.033096 179.0 149.043594 63.0 161.043503 193.0 179.053802 713.0 341.104401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323821 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 89.0473 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-3-E129_IR02_32:scan:4524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323821 SCANS=2282 55.946602 28.0 58.522598 28.0 59.012199 656.0 66.740501 30.0 71.012299 585.0 72.007401 218.0 72.990898 31.0 74.0233 86.0 74.104797 31.0 74.472603 32.0 74.819702 33.0 78.452003 33.0 78.790703 43.0 81.677803 33.0 85.028297 46.0 87.007202 74.0 88.038803 182.0 89.022903 543.0 99.1147 32.0 101.022797 391.0 113.022797 204.0 118.0494 999.0 119.033501 70.0 131.0336 47.0 143.033096 51.0 146.341095 35.0 153.476105 34.0 159.7276 35.0 178.242996 34.0 179.054092 38.0 210.713501 38.0 278.926086 37.0 341.1091 717.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323822 PEPMASS=307.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 139.0636 Da; putative annotation: N/A; putative formula: C7H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323822 SCANS=2283 73.028503 23.0 79.9562 13.0 80.964104 26.0 111.007202 10.0 122.060501 14.0 123.031197 15.0 125.060204 16.0 135.080795 11.0 138.055298 999.0 138.065399 19.0 140.034805 23.0 140.071106 110.0 150.055603 119.0 163.075607 12.0 166.049805 12.0 168.065796 103.0 175.112198 15.0 201.127304 11.0 225.749207 21.0 243.114304 61.0 263.093597 15.0 263.134399 28.0 275.100311 14.0 278.091614 51.0 279.134491 13.0 289.119995 193.0 307.084412 42.0 307.127289 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323823 PEPMASS=356.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin (delta mass: 113.0853 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323823 SCANS=2284 74.007401 11.0 100.077202 41.0 122.098297 15.0 156.085495 16.0 165.104797 15.0 166.087906 81.0 199.091095 21.0 200.076004 148.0 209.094193 24.0 243.081894 999.0 287.075409 15.0 310.997589 14.0 356.163788 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323824 PEPMASS=297.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Thr (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323824 SCANS=2285 58.0284 19.0 64.969002 30.0 72.007698 34.0 74.023499 100.0 78.957802 58.0 79.956001 12.0 88.039101 70.0 91.799202 14.0 96.9589 84.0 96.9683 26.0 98.972397 11.0 116.070702 27.0 127.0504 10.0 127.086403 24.0 129.102203 184.0 134.026596 12.0 138.927902 11.0 141.065704 11.0 147.0439 14.0 155.081604 74.0 155.118195 24.0 164.071106 23.0 169.8983 11.0 170.892593 54.0 173.0923 999.0 176.934692 26.0 178.017395 36.0 187.108704 29.0 217.085205 11.0 217.118896 638.0 228.8508 14.0 235.074799 12.0 278.8703 14.0 297.076813 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323825 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 142.099 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323825 SCANS=2286 58.004601 48.0 58.0228 13.0 59.012501 971.0 59.015598 19.0 60.386398 11.0 65.332298 11.0 69.518501 12.0 71.012398 563.0 72.9916 47.0 73.028297 13.0 75.0065 11.0 83.012398 20.0 85.028 104.0 87.007202 27.0 89.023003 999.0 89.027496 11.0 89.658096 12.0 91.798401 38.0 93.032799 14.0 95.012299 48.0 101.023003 355.0 110.924797 13.0 112.977303 15.0 113.023102 261.0 116.049103 77.0 119.0336 348.0 119.049004 36.0 125.615501 12.0 131.0336 25.0 135.044006 15.0 141.090805 522.0 143.034103 12.0 169.075806 64.0 189.055298 19.0 230.043198 13.0 234.092407 15.0 277.134186 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323826 PEPMASS=961.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Caffeoylquinic acid (delta mass: 608.1153 Da; putative annotation: N/A; putative formula: C34H26O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323826 SCANS=2287 93.033096 48.0 111.0438 18.0 135.0439 227.0 137.023102 36.0 155.033798 52.0 161.023407 42.0 173.044403 999.0 174.048004 21.0 179.033905 718.0 180.037399 22.0 191.055099 310.0 203.033997 25.0 255.065201 12.0 353.087402 406.0 354.090515 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323827 PEPMASS=396.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trilostane (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323827 SCANS=2288 65.0028 62.0 66.933403 10.0 68.244904 11.0 92.014099 586.0 95.331596 12.0 116.928497 26.0 117.928596 20.0 137.243103 10.0 211.270203 11.0 233.154694 28.0 235.170303 143.0 266.155304 28.0 267.160187 12.0 280.17041 66.0 282.186188 121.0 292.103485 11.0 294.149689 16.0 300.196198 25.0 307.355713 10.0 310.181213 53.0 328.191711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323828 PEPMASS=895.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylsulfinyl-n-butyl glucosinolate (delta mass: 459.0299 Da; putative annotation: N/A; putative formula: C18H21NO5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323828 SCANS=2289 74.989502 68.0 79.955803 34.0 95.950798 166.0 96.958702 330.0 178.016998 94.0 195.032501 10.0 259.01239 15.0 372.043396 66.0 421.017792 12.0 436.041412 999.0 895.073914 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323829 PEPMASS=742.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 79.9706 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323829 SCANS=2290 62.962601 21.0 62.9631 40.0 62.9636 60.0 62.964001 58.0 62.9645 35.0 62.965 14.0 78.955002 24.0 78.955704 48.0 78.956398 90.0 78.957001 208.0 78.957703 494.0 78.958397 816.0 78.959 999.0 78.959702 732.0 78.960403 402.0 78.960999 94.0 96.967697 12.0 96.968597 27.0 96.969498 29.0 96.970398 18.0 107.035599 12.0 134.044403 33.0 134.045898 55.0 134.047302 70.0 134.048798 54.0 134.050293 30.0 158.919205 14.0 158.921097 51.0 158.923004 97.0 158.924896 142.0 158.926804 127.0 158.928604 78.0 158.930603 32.0 174.977097 20.0 174.979294 30.0 174.981506 27.0 174.983704 16.0 272.949402 16.0 272.953613 28.0 272.957886 36.0 272.962189 28.0 272.966492 16.0 407.991211 16.0 407.999115 32.0 408.006897 49.0 408.014709 46.0 408.022491 29.0 408.030304 13.0 740.38208 13.0 740.401184 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323830 PEPMASS=597.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 256.0736 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323830 SCANS=2291 54.051399 150.0 55.3162 131.0 58.000599 156.0 59.012402 999.0 63.277901 165.0 65.640297 151.0 71.012299 526.0 75.007401 191.0 89.023003 855.0 91.801399 192.0 92.431503 164.0 101.0233 370.0 107.537697 179.0 119.033997 244.0 137.022797 325.0 138.745407 165.0 149.023193 190.0 167.034103 445.0 181.049896 986.0 240.863907 184.0 252.3461 190.0 341.102112 320.0 359.113892 842.0 363.478485 208.0 371.112 874.0 399.145508 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323831 PEPMASS=641.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 462.3718 Da; putative annotation: N/A; putative formula: C30H54O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098479_n:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323831 SCANS=2292 51.457802 85.0 59.012501 874.0 60.561901 94.0 68.830101 102.0 71.012398 670.0 79.466904 100.0 89.023003 999.0 94.588501 104.0 95.037697 107.0 101.023102 455.0 112.983902 153.0 113.023003 279.0 119.033997 540.0 129.945099 111.0 171.101196 129.0 179.055496 181.0 187.095398 150.0 247.320099 119.0 284.668213 133.0 290.395691 120.0 315.255493 127.0 317.286285 218.0 323.635101 143.0 408.183594 128.0 417.373688 192.0 449.250305 135.0 461.36319 297.0 641.429077 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323832 PEPMASS=602.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 287.0856 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RM_BESC-847-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run883:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323832 SCANS=2293 108.021599 81.0 109.029198 32.0 152.011398 216.0 153.019394 123.0 165.019501 15.0 315.072296 999.0 602.158081 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323833 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 210.1251 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323833 SCANS=2294 59.011799 17.0 59.013199 247.0 71.013199 196.0 73.0289 24.0 85.029198 28.0 87.008301 26.0 89.0214 24.0 89.024002 391.0 91.913101 22.0 95.013603 13.0 101.0242 230.0 107.472099 14.0 111.684303 13.0 112.985298 13.0 113.0243 112.0 119.034897 124.0 125.024399 46.0 131.035095 23.0 137.024307 38.0 143.035004 38.0 155.3909 13.0 161.045395 30.0 165.128296 475.0 166.131699 61.0 169.014404 41.0 179.056107 34.0 183.130096 22.0 183.132797 13.0 183.138794 999.0 184.142197 129.0 192.112595 13.0 195.300507 13.0 209.117493 23.0 219.139297 29.0 227.128693 832.0 228.132004 130.0 236.528503 13.0 237.149094 89.0 238.153107 27.0 260.28009 13.0 263.12851 23.0 269.138702 15.0 281.139496 29.0 303.584686 14.0 371.807892 16.0 407.290985 13.0 472.090698 14.0 503.506805 15.0 525.980896 13.0 551.233276 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323834 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 210.1252 Da; putative annotation: Traumatic Acid - 40.0 eV; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323834 SCANS=2295 59.013199 303.0 71.013298 301.0 73.028801 76.0 82.487503 24.0 83.0131 26.0 84.242104 26.0 85.028999 58.0 87.008301 31.0 89.024101 408.0 90.027298 24.0 90.415398 26.0 91.912598 54.0 91.9151 28.0 93.034203 89.0 101.0242 335.0 105.166298 28.0 112.985703 33.0 113.024399 181.0 115.947304 26.0 119.035004 172.0 119.7304 23.0 123.044998 25.0 125.024399 30.0 131.034897 51.0 137.018906 35.0 137.024307 999.0 138.027405 71.0 143.034805 30.0 153.019104 26.0 161.045395 66.0 165.128296 384.0 166.131805 35.0 169.014297 85.0 179.055298 30.0 183.138901 822.0 183.147003 48.0 184.142197 147.0 209.118698 42.0 219.139099 28.0 227.128906 502.0 228.132599 84.0 231.486496 25.0 237.149094 62.0 273.979004 23.0 282.866699 26.0 316.6651 27.0 332.816803 26.0 363.139008 28.0 420.852112 26.0 496.254211 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323835 PEPMASS=547.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 338.0638 Da; putative annotation: Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846); putative formula: C15H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SIR24b:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323835 SCANS=2296 57.032902 19.0 59.012199 11.0 71.0121 11.0 85.027802 342.0 129.017899 41.0 133.012695 16.0 147.028305 36.0 179.033401 11.0 191.0186 258.0 209.029404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323836 PEPMASS=371.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0633 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-3-E036_IR002__236:scan:4569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323836 SCANS=2297 51.655399 14.0 54.5056 11.0 58.555599 11.0 59.012199 375.0 71.012199 397.0 73.027802 56.0 79.861198 12.0 85.027901 107.0 89.022797 359.0 101.022903 219.0 113.022903 77.0 117.3881 12.0 119.938599 15.0 131.033905 111.0 149.033295 16.0 149.0439 124.0 166.052994 90.0 166.524094 13.0 191.055298 999.0 252.885696 16.0 274.320007 13.0 356.345001 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323837 PEPMASS=455.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 228.1116 Da; putative annotation: Val-Glu; putative formula: C10H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323837 SCANS=2298 82.028397 56.0 112.039001 20.0 116.070396 24.0 127.086502 57.0 183.113098 414.0 227.103394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323838 PEPMASS=413.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.1206 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323838 SCANS=2299 59.013699 53.0 71.013702 91.0 72.992996 119.0 73.029404 137.0 75.008698 20.0 79.9571 29.0 80.964897 38.0 85.029503 175.0 87.008499 21.0 89.024399 68.0 95.013802 56.0 99.008698 16.0 101.0243 28.0 103.003601 46.0 113.024399 999.0 115.003502 43.0 129.019196 29.0 131.0345 51.0 133.014099 174.0 133.065704 15.0 157.014008 47.0 161.024597 12.0 173.096207 12.0 175.024597 350.0 193.0354 72.0 211.980896 15.0 212.002197 555.0 212.022995 19.0 236.984802 16.0 237.077499 24.0 237.113998 24.0 333.060211 27.0 413.147186 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323839 PEPMASS=713.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2834 Da; putative annotation: N/A; putative formula: C30H46O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323839 SCANS=2300 59.0126 566.0 65.117996 39.0 71.012497 554.0 80.963402 37.0 85.028099 51.0 87.007401 47.0 89.0177 70.0 89.023003 999.0 101.023102 367.0 113.0233 272.0 119.033699 374.0 131.033707 66.0 135.799698 34.0 143.033905 129.0 161.044296 197.0 179.055206 950.0 246.274597 38.0 404.052185 57.0 405.058807 58.0 451.249512 146.0 469.259308 309.0 487.269501 681.0 600.662781 39.0 607.3125 55.0 617.265686 42.0 667.334412 218.0 713.173584 101.0 713.276184 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323840 PEPMASS=1247.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acteoside (delta mass: 624.2055 Da; putative annotation: N/A; putative formula: C29H36O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_BA8_01_3324:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323840 SCANS=2301 89.025803 16.0 113.025299 48.0 115.025299 12.0 125.025703 12.0 133.032196 46.0 135.046097 88.0 161.025299 861.0 162.0271 35.0 179.036499 69.0 180.042694 11.0 251.064499 23.0 315.106689 40.0 461.167694 141.0 462.177185 16.0 623.200012 999.0 624.203796 182.0 624.267822 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323841 PEPMASS=563.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 372.0696 Da; putative annotation: N/A; putative formula: C18H17N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323841 SCANS=2302 60.179798 26.0 63.1581 30.0 63.1614 31.0 65.0821 27.0 67.258598 32.0 70.9832 27.0 72.831703 34.0 77.8508 31.0 85.028 153.0 87.007103 223.0 92.189598 36.0 93.059601 29.0 93.877502 31.0 96.958603 35.0 98.602501 30.0 111.007202 896.0 114.6185 41.0 119.3573 33.0 129.017807 80.0 173.007706 51.0 185.350998 31.0 191.018494 999.0 209.029297 131.0 225.147797 32.0 359.904999 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323842 PEPMASS=547.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.2557 Da; putative annotation: N/A; putative formula: C21H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:11838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323842 SCANS=2303 57.492199 93.0 58.609699 93.0 59.0131 452.0 59.582699 90.0 61.987801 147.0 71.013199 362.0 73.028999 93.0 75.831802 107.0 80.865402 116.0 85.029099 191.0 89.024002 888.0 91.912102 250.0 91.914703 144.0 101.0243 282.0 110.541901 101.0 112.985603 139.0 113.0242 174.0 119.034897 185.0 126.610199 101.0 131.827698 104.0 161.045807 215.0 162.293198 99.0 201.113297 227.0 253.093002 315.0 279.075989 116.0 311.2229 999.0 312.226501 300.0 388.920105 124.0 409.408112 124.0 484.444397 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323843 PEPMASS=479.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 344.1321 Da; putative annotation: N/A; putative formula: C12H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_Val_10L_TP4_1:scan:4394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323843 SCANS=2304 59.013599 19.0 72.992996 18.0 75.008698 227.0 89.0242 24.0 117.019302 19.0 135.0298 999.0 135.058395 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323844 PEPMASS=903.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 67.9983 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_12.74:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323844 SCANS=2305 241.011597 30.0 255.233002 36.0 281.248505 44.0 321.244293 11.0 391.225494 20.0 417.238586 10.0 553.281189 27.0 579.292786 15.0 835.533081 999.0 836.535706 10.0 903.556274 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323845 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 211.1679 Da; putative annotation: N/A; putative formula: C11H21N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB1:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323845 SCANS=2306 72.993401 25.0 91.054497 15.0 103.0541 112.0 103.064102 16.0 119.049599 98.0 130.085693 12.0 147.045303 999.0 165.055695 925.0 226.088394 24.0 315.207611 19.0 376.223999 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323846 PEPMASS=269.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 106.0529 Da; putative annotation: N/A; putative formula: C6H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323846 SCANS=2307 59.012798 746.0 59.0163 13.0 71.012802 45.0 73.028503 17.0 85.028397 43.0 88.039299 22.0 89.023399 209.0 96.959 23.0 101.023399 115.0 113.023804 24.0 115.003502 11.0 131.033997 71.0 143.033798 10.0 153.066101 15.0 161.044998 34.0 163.060394 999.0 179.081802 31.0 180.066299 11.0 181.070999 24.0 197.093002 42.0 220.762894 14.0 223.082001 78.0 225.124695 14.0 269.080902 29.0 269.114502 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323847 PEPMASS=465.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 286.1168 Da; putative annotation: N/A; putative formula: C12H18N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323847 SCANS=2308 59.012699 474.0 71.012703 417.0 72.762802 82.0 89.023399 999.0 89.941101 100.0 101.023598 283.0 113.023399 216.0 119.033897 244.0 123.055901 116.0 127.752502 86.0 128.034302 330.0 131.271301 88.0 133.841797 87.0 161.045395 103.0 176.427994 100.0 177.066696 187.0 179.055695 211.0 198.076706 168.0 213.088394 108.0 224.336105 78.0 329.496185 83.0 342.701996 85.0 414.011597 92.0 465.158112 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323848 PEPMASS=741.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 400.1547 Da; putative annotation: N/A; putative formula: C24H16N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:8405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323848 SCANS=2309 57.1805 187.0 59.012901 782.0 71.012901 795.0 73.028198 244.0 89.023598 880.0 99.0075 212.0 101.023399 999.0 105.982002 209.0 113.023697 476.0 119.034302 403.0 125.023399 237.0 138.845901 208.0 143.033905 374.0 161.044907 811.0 163.747192 238.0 181.050293 480.0 183.807098 207.0 221.066696 245.0 245.066498 547.0 417.154388 388.0 466.737793 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323849 PEPMASS=773.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 598.1649 Da; putative annotation: N/A; putative formula: C38H32OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323849 SCANS=2310 57.033798 13.0 59.0131 20.0 64.969597 15.0 85.029099 234.0 95.013603 77.0 103.003601 18.0 113.024399 999.0 114.027802 19.0 141.001602 56.0 175.024704 316.0 198.059296 64.0 284.096191 221.0 285.099609 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323850 PEPMASS=449.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 280.24 Da; putative annotation: N/A; putative formula: C18H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:6396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323850 SCANS=2311 55.190701 26.0 55.813499 27.0 59.012798 34.0 63.215698 30.0 69.407303 103.0 69.4114 92.0 78.957703 262.0 81.033501 36.0 92.925697 30.0 95.049202 54.0 96.779602 70.0 96.9683 39.0 98.644302 28.0 105.033501 39.0 108.020302 60.0 115.919197 55.0 121.027802 43.0 122.035797 172.0 123.043701 501.0 133.028397 70.0 151.038696 999.0 152.994202 116.0 171.102707 36.0 247.060593 37.0 249.076904 78.0 250.839706 26.0 279.234894 35.0 289.79361 32.0 297.243103 400.0 411.268097 33.0 449.223907 200.0 449.281494 58.0 449.334808 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323851 PEPMASS=200.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 67.9898 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:7036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323851 SCANS=2312 70.029503 17.0 70.0298 17.0 71.012703 34.0 71.013 111.0 71.013199 215.0 71.013496 322.0 71.013802 306.0 71.014099 192.0 71.014397 87.0 71.014702 20.0 72.008499 19.0 72.008797 23.0 72.009102 20.0 82.682098 13.0 88.038399 16.0 88.038803 36.0 88.0392 129.0 88.039597 409.0 88.040001 730.0 88.040398 999.0 88.040802 826.0 88.0411 493.0 88.041496 183.0 88.041901 46.0 114.018303 14.0 114.018898 26.0 114.019501 32.0 114.020103 27.0 114.020699 15.0 115.001999 38.0 115.002602 91.0 115.003197 150.0 115.003799 165.0 115.004402 112.0 115.004997 57.0 115.0056 15.0 128.257294 14.0 132.027405 41.0 132.028198 154.0 132.0289 426.0 132.029602 720.0 132.030304 897.0 132.031006 674.0 132.031799 387.0 132.032501 124.0 132.033203 32.0 133.013397 15.0 133.014099 19.0 133.014801 16.0 196.096802 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323852 PEPMASS=387.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0047 Da; putative annotation: N/A; putative formula: C7H12OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323852 SCANS=2313 55.076698 93.0 57.908501 90.0 59.013901 602.0 71.013802 610.0 74.282204 82.0 89.024498 457.0 98.777802 80.0 101.024498 142.0 113.024498 122.0 114.055801 243.0 119.0354 156.0 129.024902 86.0 130.250198 84.0 160.292496 89.0 161.046402 123.0 167.022995 90.0 179.050507 481.0 182.039902 334.0 194.958099 84.0 311.13681 93.0 341.061188 999.0 387.085693 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323853 PEPMASS=401.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 221.9667 Da; putative annotation: N/A; putative formula: C7H10S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323853 SCANS=2314 55.018902 51.0 58.006001 55.0 59.010502 48.0 59.013901 999.0 71.014 654.0 72.993301 58.0 73.029701 35.0 76.9702 59.0 81.749496 25.0 83.013802 58.0 85.029503 91.0 87.008698 32.0 87.527802 27.0 89.024597 630.0 94.980499 67.0 95.013901 60.0 101.0243 228.0 113.024498 227.0 118.980499 100.0 119.035103 270.0 125.024696 23.0 131.034805 49.0 143.035202 111.0 149.046295 31.0 161.045395 193.0 179.050705 751.0 213.230499 99.0 220.990601 68.0 237.990997 24.0 304.83429 80.0 305.842102 30.0 341.062714 435.0 383.015411 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323854 PEPMASS=277.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323854 SCANS=2315 57.032799 17.0 59.012199 15.0 71.012001 12.0 75.007103 169.0 85.027901 16.0 87.007103 41.0 99.007202 47.0 129.018005 273.0 177.039795 17.0 195.050201 999.0 277.179596 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323855 PEPMASS=386.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.0212 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323855 SCANS=2316 59.013401 281.0 63.853401 37.0 70.029198 59.0 71.013603 235.0 85.029404 45.0 89.024399 692.0 101.0242 194.0 112.040497 178.0 113.0242 180.0 119.034897 288.0 130.0513 61.0 131.035507 53.0 142.051102 192.0 143.034805 43.0 149.045593 105.0 160.061707 41.0 161.045395 100.0 171.0065 74.0 179.056107 326.0 214.050598 42.0 250.091797 57.0 299.956604 42.0 303.625092 37.0 341.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323856 PEPMASS=413.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Tyr (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:17_b2t2_blank:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323856 SCANS=2317 59.377201 31.0 78.958099 61.0 88.549896 35.0 96.959099 173.0 96.968697 109.0 112.066902 37.0 119.0494 109.0 129.102402 526.0 158.532898 31.0 163.0392 64.0 180.065796 145.0 187.108093 78.0 207.837997 29.0 249.160995 126.0 293.151001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323857 PEPMASS=418.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 141.0796 Da; putative annotation: N/A; putative formula: C7H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323857 SCANS=2318 53.5336 24.0 53.639599 33.0 70.028801 73.0 71.049103 51.0 87.055298 44.0 114.443199 27.0 122.629601 28.0 130.032501 172.0 132.043396 30.0 146.081497 999.0 147.059097 90.0 217.119598 288.0 277.122711 400.0 418.202209 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323858 PEPMASS=427.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 254.0999 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323858 SCANS=2319 59.0131 17.0 71.013199 19.0 73.0289 86.0 75.008102 11.0 83.049698 21.0 85.029099 35.0 87.0084 43.0 93.034302 239.0 96.9599 29.0 99.008598 40.0 99.044899 41.0 101.0242 12.0 103.003502 24.0 111.045097 177.0 112.048401 15.0 113.024399 17.0 115.0037 10.0 125.0243 25.0 129.019302 36.0 133.014206 54.0 137.024307 80.0 138.027603 11.0 143.034805 41.0 155.034897 99.0 156.038406 11.0 169.014008 17.0 173.045303 999.0 174.048599 92.0 175.024796 16.0 191.056 185.0 193.014008 12.0 205.035202 40.0 221.066498 12.0 237.061707 62.0 287.019897 11.0 300.999115 11.0 331.066986 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323859 PEPMASS=231.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C4:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323859 SCANS=2320 57.033901 16.0 97.065697 64.0 123.081703 26.0 125.097198 999.0 169.087006 18.0 187.097702 282.0 231.123901 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323860 PEPMASS=484.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 291.0944 Da; putative annotation: N/A; putative formula: C16H13N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:5025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323860 SCANS=2321 59.012699 81.0 71.012604 71.0 72.991997 178.0 73.028397 39.0 80.964104 11.0 85.028297 59.0 87.007698 11.0 89.0233 86.0 98.059799 11.0 99.007698 14.0 101.023399 92.0 103.002502 119.0 111.007599 20.0 112.984497 27.0 113.0233 209.0 114.054604 11.0 116.016602 20.0 124.006104 10.0 128.034195 205.0 129.018204 46.0 130.0495 15.0 131.033905 104.0 149.045303 10.0 149.573807 13.0 157.013107 35.0 161.044006 15.0 163.024002 28.0 170.044205 59.0 175.023895 46.0 178.0168 15.0 193.0345 999.0 194.037292 25.0 200.055801 232.0 200.103394 12.0 225.087296 12.0 241.177094 12.0 272.077911 10.0 290.087311 185.0 291.092804 10.0 306.146698 11.0 314.115112 14.0 321.147095 10.0 356.126709 49.0 484.238892 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323861 PEPMASS=559.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 366.1141 Da; putative annotation: N/A; putative formula: C11H22N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:5084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323861 SCANS=2322 59.012798 77.0 71.012703 77.0 72.987602 13.0 72.991997 166.0 73.028297 49.0 85.028397 87.0 89.0233 96.0 95.012604 14.0 101.023201 97.0 103.002602 115.0 103.039101 13.0 112.984703 11.0 113.0233 219.0 128.034302 22.0 129.018204 69.0 131.033997 107.0 157.013702 38.0 163.023407 29.0 175.023895 43.0 193.0345 999.0 193.076797 12.0 194.037994 31.0 275.076385 101.0 365.108307 199.0 366.111908 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323862 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 171.9674 Da; putative annotation: N/A; putative formula: C4HN2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323862 SCANS=2323 54.4977 20.0 59.013199 185.0 71.0131 163.0 73.029099 27.0 85.028801 32.0 89.024002 183.0 89.326302 21.0 101.024101 130.0 113.0243 36.0 119.035103 58.0 151.061203 999.0 151.0737 46.0 158.816498 24.0 179.056198 27.0 183.1828 28.0 204.623398 25.0 211.001694 55.0 238.913696 25.0 285.118988 153.0 323.096588 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323863 PEPMASS=303.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G7_16:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323863 SCANS=2324 59.012901 148.0 71.013 138.0 73.028702 28.0 85.0289 14.0 89.023804 119.0 101.024002 58.0 119.034698 12.0 131.034698 12.0 151.060898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323864 PEPMASS=289.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323864 SCANS=2325 53.797199 34.0 61.988201 331.0 72.115898 37.0 84.491699 32.0 86.369499 31.0 96.959999 71.0 99.787003 39.0 100.042 40.0 116.0504 55.0 128.050507 52.0 130.065796 45.0 133.150894 44.0 142.065994 71.0 148.155502 36.0 153.294006 34.0 158.061203 329.0 176.131104 33.0 186.056107 153.0 204.067001 999.0 260.996613 34.0 288.620911 248.0 289.044098 188.0 289.119904 61.0 289.167206 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323865 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 30.9581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C6:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323865 SCANS=2326 73.438698 258.0 117.504601 272.0 119.427803 250.0 120.153801 277.0 121.029297 270.0 153.056 424.0 166.093094 250.0 166.998398 350.0 182.022293 999.0 197.046204 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323866 PEPMASS=1025.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 536.2046 Da; putative annotation: N/A; putative formula: C30H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323866 SCANS=2327 81.035698 19.0 89.0233 39.0 99.008003 16.0 101.025902 17.0 125.024498 496.0 131.033295 11.0 149.0233 21.0 149.045197 116.0 151.076996 88.0 177.054306 29.0 191.055496 71.0 195.065506 110.0 221.067307 37.0 251.077499 48.0 293.087708 51.0 311.098785 38.0 489.162506 999.0 490.167206 123.0 535.172424 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323867 PEPMASS=431.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 172.0329 Da; putative annotation: N/A; putative formula: C5H9N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323867 SCANS=2328 78.957497 37.0 96.969597 321.0 138.983398 16.0 161.046005 17.0 168.992798 113.0 171.005203 29.0 199.005096 45.0 241.006805 54.0 259.022888 999.0 259.048615 15.0 273.059204 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323868 PEPMASS=415.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 112.0082 Da; putative annotation: N/A; putative formula: C5H5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323868 SCANS=2329 58.029202 16.0 80.965599 55.0 96.008904 131.0 102.057198 16.0 110.975197 143.0 128.034698 469.0 146.0457 131.0 155.047195 93.0 156.030396 25.0 182.0457 142.0 223.074203 21.0 226.035507 90.0 241.083603 30.0 285.072693 999.0 303.083588 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323869 PEPMASS=381.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 190.9917 Da; putative annotation: N/A; putative formula: C4H6N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323869 SCANS=2330 61.986801 17.0 72.007599 76.0 118.064598 15.0 118.991302 50.0 128.049194 44.0 131.036407 18.0 144.044296 183.0 146.059998 395.0 147.063507 13.0 154.946198 11.0 168.988495 13.0 172.039597 72.0 172.957108 11.0 190.050201 999.0 191.053406 33.0 207.076996 71.0 353.118713 11.0 380.97699 114.0 381.11319 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323870 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323870 SCANS=2331 59.012402 707.0 61.986801 12.0 71.012398 529.0 71.971703 14.0 73.028099 20.0 83.012497 20.0 85.028198 33.0 87.007301 50.0 89.023003 999.0 95.012497 20.0 101.023003 545.0 113.023102 324.0 119.016098 39.0 119.033699 491.0 125.023201 22.0 131.033707 60.0 143.033905 115.0 149.044403 47.0 161.044495 120.0 175.042007 12.0 179.055298 404.0 221.0112 14.0 256.959686 17.0 341.1091 478.0 342.112091 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323871 PEPMASS=400.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 59.7648 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323871 SCANS=2332 59.012402 496.0 64.713303 24.0 65.0812 25.0 66.615402 24.0 68.954597 50.0 71.012299 364.0 73.4095 24.0 73.4142 23.0 73.923203 22.0 76.759102 26.0 89.017502 41.0 89.022903 999.0 91.360901 25.0 101.023201 339.0 113.023003 334.0 115.503799 26.0 119.033401 495.0 131.033203 53.0 143.033401 146.0 148.990204 38.0 149.0448 34.0 161.044495 184.0 163.685593 27.0 179.054901 659.0 221.010696 54.0 224.815399 26.0 254.828293 29.0 341.108185 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323872 PEPMASS=522.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 181.0721 Da; putative annotation: N/A; putative formula: C5H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323872 SCANS=2333 59.012402 272.0 67.320702 34.0 71.012398 206.0 87.007301 25.0 89.022903 547.0 95.012497 13.0 101.023003 179.0 113.023003 182.0 119.033501 250.0 119.048203 14.0 131.033493 52.0 143.033707 106.0 149.044205 39.0 161.044403 115.0 163.039001 50.0 179.054993 363.0 180.065506 999.0 341.108398 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323873 PEPMASS=817.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 155.0722 Da; putative annotation: N/A; putative formula: C5H10N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_26_neg_29:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323873 SCANS=2334 215.551605 11.0 289.908386 10.0 289.935211 10.0 380.549194 12.0 430.009186 11.0 483.741089 17.0 540.052979 712.0 591.919373 12.0 615.088928 12.0 627.035828 13.0 662.09967 999.0 695.121826 45.0 721.735229 13.0 749.089172 12.0 793.231201 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323874 PEPMASS=404.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 57.9633 Da; putative annotation: N/A; putative formula: H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11102018-3:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323874 SCANS=2335 78.958603 999.0 96.966301 645.0 133.014404 322.0 134.045303 645.0 150.970901 322.0 158.918106 322.0 170.876801 322.0 208.052399 322.0 211.0112 322.0 229.838394 322.0 269.083313 322.0 346.05899 645.0 359.983307 322.0 368.019989 322.0 404.008209 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323875 PEPMASS=941.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricitrin CollisionEnergy:102040 (delta mass: 478.147 Da; putative annotation: N/A; putative formula: C36H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323875 SCANS=2336 148.747696 12.0 151.003204 11.0 161.023499 40.0 173.5354 34.0 178.997803 19.0 270.016113 13.0 271.023987 37.0 287.017792 20.0 316.020813 756.0 317.028198 175.0 463.08609 999.0 464.089386 47.0 477.138 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323876 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323876 SCANS=2337 57.033501 111.0 57.034 132.0 59.012901 121.0 59.013401 131.0 71.012398 193.0 71.012901 326.0 71.013496 409.0 71.014099 307.0 71.014603 174.0 72.992203 143.0 72.992798 199.0 72.993401 163.0 75.007103 104.0 75.007698 201.0 75.008301 295.0 75.009003 269.0 75.009598 163.0 85.0271 95.0 85.027802 292.0 85.028503 523.0 85.029297 719.0 85.029999 601.0 85.0308 357.0 85.031502 131.0 87.0084 116.0 87.009201 113.0 95.013 131.0 95.013901 165.0 95.014702 122.0 99.007401 156.0 99.008301 248.0 99.009201 256.0 99.010201 165.0 113.020699 117.0 113.021896 377.0 113.023003 699.0 113.0242 999.0 113.025299 881.0 113.026398 537.0 113.027603 220.0 155.102295 141.0 155.104202 411.0 155.106003 697.0 155.107803 874.0 155.109695 656.0 155.111496 373.0 155.113297 117.0 331.170288 141.0 331.176086 186.0 331.181793 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323877 PEPMASS=428.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 216.1077 Da; putative annotation: N/A; putative formula: C13H16N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323877 SCANS=2338 79.954399 34.0 79.955002 120.0 79.955704 393.0 79.956398 715.0 79.9571 999.0 79.957703 850.0 79.958397 513.0 79.959099 203.0 79.959801 56.0 79.960503 20.0 80.962502 22.0 80.963203 82.0 80.963898 182.0 80.9646 289.0 80.965302 307.0 80.966003 204.0 80.966698 104.0 80.9674 30.0 107.035797 40.0 107.036903 65.0 107.037903 71.0 107.039001 49.0 107.040001 25.0 131.037994 20.0 132.041199 25.0 132.042603 72.0 132.044098 122.0 132.045502 154.0 132.046997 117.0 132.048401 67.0 132.049896 22.0 150.051605 27.0 150.053406 57.0 150.055099 89.0 150.056793 89.0 150.058594 58.0 150.060303 28.0 211.991699 41.0 211.994705 148.0 211.997604 337.0 212.000504 541.0 212.003403 587.0 212.006393 397.0 212.009293 206.0 212.012207 61.0 230.014008 20.0 232.003601 23.0 232.007004 33.0 232.0103 32.0 232.013702 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323878 PEPMASS=610.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 398.0077 Da; putative annotation: N/A; putative formula: C16H10N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323878 SCANS=2339 75.008301 22.0 75.008904 21.0 79.954498 50.0 79.9552 180.0 79.955902 486.0 79.956596 816.0 79.957199 999.0 79.957901 738.0 79.958603 416.0 79.959297 131.0 79.959999 36.0 80.9627 37.0 80.963402 124.0 80.964104 237.0 80.964798 348.0 80.9655 317.0 80.966202 196.0 80.966904 85.0 80.967598 22.0 81.952202 30.0 81.952904 45.0 81.953598 41.0 81.9543 25.0 92.0504 20.0 120.044403 21.0 120.0457 22.0 131.037506 24.0 131.038895 22.0 132.041504 36.0 132.042892 86.0 132.044403 141.0 132.045807 159.0 132.047302 110.0 132.048706 58.0 145.058899 19.0 145.060593 32.0 145.062302 40.0 145.063904 29.0 211.989395 19.0 211.992294 60.0 211.9953 206.0 211.998199 418.0 212.001099 641.0 212.004105 629.0 212.007004 403.0 212.009903 191.0 212.012802 53.0 213.995499 24.0 213.998398 26.0 345.158691 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323879 PEPMASS=661.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of jaceidin (delta mass: 302.0743 Da; putative annotation: N/A; putative formula: C13H19O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_GA2_01_3196:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323879 SCANS=2340 149.020493 16.0 155.033005 12.0 175.001694 21.0 258.005188 12.0 286.011902 77.0 301.035889 47.0 314.004486 38.0 329.029785 213.0 330.0354 18.0 344.053009 579.0 345.056213 13.0 359.0784 999.0 359.160889 12.0 360.0802 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323880 PEPMASS=977.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Preglabridin (delta mass: 652.305 Da; putative annotation: N/A; putative formula: C41H40N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3308:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323880 SCANS=2341 95.049896 11.0 103.057297 12.0 108.024696 28.0 109.030502 36.0 121.031403 45.0 133.027893 13.0 135.046295 188.0 147.0439 48.0 147.082901 11.0 148.0513 16.0 160.054703 14.0 165.1259 12.0 172.057098 14.0 173.056503 18.0 177.090195 39.0 189.094406 57.0 203.109207 164.0 204.110794 16.0 215.112198 52.0 241.047501 11.0 256.075012 56.0 257.082214 15.0 279.139801 10.0 281.080414 16.0 281.157501 14.0 283.137512 11.0 307.132202 29.0 323.117096 22.0 325.145294 999.0 326.148285 113.0 503.153198 10.0 807.906921 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323881 PEPMASS=675.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 338.1088 Da; putative annotation: N/A; putative formula: C19H18N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323881 SCANS=2342 251.069901 42.0 279.065491 100.0 307.057709 427.0 308.070892 82.0 309.071014 25.0 322.080994 423.0 337.066803 54.0 337.109406 999.0 338.117706 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323882 PEPMASS=502.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 194.0431 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323882 SCANS=2343 55.138302 16.0 58.359299 14.0 58.589802 14.0 59.0135 57.0 64.796204 15.0 71.013802 32.0 72.992996 115.0 73.029404 35.0 78.4645 14.0 80.6185 19.0 85.029099 22.0 87.003098 16.0 87.008698 999.0 89.0243 75.0 98.060898 32.0 101.024101 77.0 103.003502 74.0 105.773003 15.0 113.024498 124.0 119.034798 104.0 129.019302 36.0 131.026199 22.0 131.034897 92.0 157.013702 34.0 170.045807 229.0 175.026001 28.0 180.639099 17.0 193.017593 37.0 193.022202 19.0 193.035294 976.0 220.082901 17.0 252.884003 18.0 259.410614 17.0 275.86731 17.0 300.042694 24.0 308.099213 235.0 375.761414 20.0 445.223785 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323883 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 284.1265 Da; putative annotation: N/A; putative formula: C15H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323883 SCANS=2344 50.136501 10.0 59.013401 30.0 71.013603 27.0 72.992996 59.0 73.0709 10.0 85.029404 157.0 89.0242 18.0 95.013901 53.0 99.008698 20.0 101.024399 14.0 101.0989 12.0 103.0037 39.0 113.024399 999.0 113.032501 28.0 115.003799 17.0 129.019501 18.0 131.035294 20.0 133.014099 26.0 157.014893 13.0 174.451294 10.0 175.024597 283.0 192.936996 11.0 193.035004 85.0 204.662201 10.0 237.113098 17.0 239.128403 108.0 239.165604 25.0 281.104004 41.0 283.058685 27.0 283.118805 147.0 283.154388 34.0 283.191711 47.0 459.087097 23.0 459.224304 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323884 PEPMASS=255.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 88.0736 Da; putative annotation: N/A; putative formula: C2H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323884 SCANS=2345 114.098801 19.0 116.053398 19.0 119.982803 38.0 130.089096 56.0 140.050201 185.0 155.115097 22.0 165.046799 56.0 166.126297 34.0 166.868698 112.0 167.062103 999.0 182.060196 31.0 193.073898 48.0 201.832199 53.0 211.090103 151.0 219.842194 26.0 255.078094 37.0 255.136597 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323885 PEPMASS=469.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 290.1148 Da; putative annotation: N/A; putative formula: C10H19N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323885 SCANS=2346 53.700401 88.0 59.012699 809.0 71.012802 597.0 73.874397 85.0 85.028702 75.0 89.0233 999.0 96.959 359.0 100.613403 82.0 101.0233 373.0 113.023201 309.0 119.033897 452.0 131.033905 107.0 143.034302 127.0 156.189499 77.0 161.044907 135.0 179.055603 508.0 194.158905 96.0 216.197906 280.0 265.143707 87.0 303.497986 172.0 340.615295 104.0 400.757111 92.0 417.630096 99.0 444.174011 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323886 PEPMASS=303.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 112.0136 Da; putative annotation: N/A; putative formula: CN6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VC5T2:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323886 SCANS=2347 85.029701 46.0 87.008698 160.0 108.991302 32.0 111.008598 756.0 129.019394 48.0 130.997894 14.0 154.997604 15.0 169.012894 18.0 173.009293 62.0 191.018799 999.0 199.007996 13.0 213.001602 52.0 257.099487 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323887 PEPMASS=401.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 152.0482 Da; putative annotation: N/A; putative formula: C9H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H11:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323887 SCANS=2348 55.0182 15.0 59.0103 13.0 59.013199 206.0 71.013298 214.0 72.992599 12.0 73.0289 133.0 83.013298 36.0 85.007301 20.0 85.029099 141.0 89.024002 47.0 95.013496 12.0 97.029297 22.0 99.008698 47.0 101.0242 396.0 113.024399 159.0 113.060997 11.0 115.0401 10.0 125.024399 24.0 125.060501 13.0 125.097198 33.0 129.018997 12.0 131.034897 322.0 143.035095 28.0 159.029404 38.0 159.102997 18.0 161.045502 219.0 161.058197 15.0 169.087296 38.0 249.134399 999.0 381.176208 122.0 401.21759 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323888 PEPMASS=520.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.2569 Da; putative annotation: N/A; putative formula: C14H32N9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A6:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323888 SCANS=2349 55.4505 147.0 56.211899 165.0 56.2901 141.0 59.0131 578.0 71.013298 620.0 86.6772 174.0 89.023903 995.0 101.024399 492.0 113.024101 193.0 119.035301 341.0 120.679802 188.0 175.634094 175.0 218.067307 213.0 225.223602 222.0 251.4328 180.0 271.146515 202.0 277.539795 191.0 296.259796 999.0 340.250488 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323889 PEPMASS=1449.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 1300.61 Da; putative annotation: N/A; putative formula: C62H88N14O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323889 SCANS=2350 59.012199 999.0 71.012299 558.0 72.9916 111.0 73.027901 171.0 73.200699 85.0 85.028 170.0 87.0075 130.0 87.043404 91.0 89.023102 297.0 95.012398 168.0 99.007797 94.0 99.0439 170.0 101.023102 379.0 107.657898 81.0 112.984299 108.0 113.023102 414.0 115.038803 216.0 127.038902 141.0 131.033798 658.0 143.033707 588.0 145.049698 276.0 149.044998 87.0 191.055893 225.0 205.071304 402.0 255.637497 81.0 290.845215 94.0 329.516388 91.0 337.111389 113.0 523.05957 94.0 1195.162598 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323890 PEPMASS=555.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 376.1533 Da; putative annotation: N/A; putative formula: C21H28O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098413_n:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323890 SCANS=2351 59.012501 977.0 70.240997 124.0 71.012497 690.0 74.3564 126.0 76.699501 112.0 83.648399 137.0 84.158897 136.0 84.867302 149.0 89.023003 999.0 101.023003 414.0 111.0075 305.0 113.023003 315.0 119.033699 283.0 129.508408 132.0 131.033005 145.0 137.022705 125.0 153.054901 152.0 169.087296 175.0 174.549896 130.0 197.045502 346.0 254.069504 148.0 276.668091 172.0 285.058685 126.0 290.233795 165.0 311.077606 129.0 321.713898 131.0 327.125885 291.0 329.106415 176.0 346.342285 161.0 375.145599 460.0 483.059998 160.0 555.216003 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323891 PEPMASS=383.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 190.1346 Da; putative annotation: N/A; putative formula: C7H19N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_18:scan:3660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323891 SCANS=2352 59.012699 329.0 68.994698 22.0 71.012703 319.0 72.991997 724.0 72.996597 26.0 73.028397 116.0 75.007599 160.0 85.022499 19.0 85.028397 325.0 87.007698 67.0 89.0233 316.0 95.012604 62.0 96.959099 35.0 98.954697 25.0 99.007797 28.0 101.0233 248.0 101.030403 22.0 102.994797 22.0 103.002502 393.0 103.038597 26.0 112.935799 29.0 112.9842 79.0 113.0233 923.0 114.0271 24.0 114.055199 40.0 115.002701 26.0 119.033401 18.0 124.0065 23.0 129.018494 96.0 129.065903 18.0 131.033798 206.0 133.013107 155.0 155.080902 19.0 157.013504 66.0 163.024002 55.0 175.024002 94.0 181.135498 24.0 193.0345 999.0 194.0392 19.0 225.123505 74.0 236.073593 19.0 238.991898 23.0 267.099701 22.0 269.114105 36.0 302.986603 27.0 303.101715 49.0 382.232391 35.0 382.995087 39.0 383.054199 107.0 383.168793 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323892 PEPMASS=261.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_164:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323892 SCANS=2353 54.433601 28.0 59.0144 120.0 73.726601 24.0 74.867996 31.0 79.957603 80.0 102.131104 22.0 102.935204 44.0 109.030602 77.0 109.058701 24.0 109.066704 70.0 119.048897 63.0 121.028099 56.0 135.040405 42.0 137.054092 322.0 137.067795 258.0 146.400101 35.0 146.410904 34.0 146.433105 44.0 146.443695 32.0 181.0504 999.0 210.507507 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323893 PEPMASS=945.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380381-01_C24H27NO9_ (delta mass: 473.1728 Da; putative annotation: N/A; putative formula: C22H35NO4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8229:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323893 SCANS=2354 116.049797 32.0 119.049202 16.0 128.048599 18.0 131.036697 11.0 137.059692 12.0 144.044601 236.0 146.060303 402.0 162.056107 191.0 172.039597 843.0 173.041702 29.0 190.050293 490.0 191.054703 15.0 232.061798 16.0 292.081207 26.0 299.113586 12.0 472.161713 999.0 473.16391 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323894 PEPMASS=230.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085632:QExHF03_HPLC_0000226:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323894 SCANS=2355 50.201599 67.0 50.257401 67.0 50.563301 80.0 55.812698 71.0 59.0135 521.0 64.532402 82.0 64.621597 67.0 67.066597 74.0 69.047203 70.0 69.943298 81.0 71.013702 298.0 73.209396 63.0 79.748299 65.0 85.496597 72.0 85.870102 80.0 87.800003 68.0 89.024498 848.0 89.050499 78.0 89.649498 81.0 90.439102 72.0 91.174797 77.0 92.940201 79.0 96.960197 131.0 101.024399 170.0 103.920303 528.0 104.861504 79.0 111.009003 133.0 113.024597 170.0 118.955498 68.0 119.035004 403.0 122.894302 999.0 124.891296 276.0 137.676804 76.0 143.034897 78.0 153.294006 71.0 156.959595 147.0 157.0504 77.0 159.102798 74.0 161.003693 109.0 162.962799 81.0 179.056198 286.0 179.4767 78.0 188.998901 498.0 190.9944 80.0 208.630707 454.0 208.638107 480.0 208.643097 327.0 219.241302 77.0 223.028793 77.0 225.043701 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323895 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323895 SCANS=2356 59.013302 696.0 71.0131 461.0 72.992401 55.0 75.0084 999.0 85.028801 105.0 87.008202 36.0 89.0243 728.0 95.050201 40.0 96.959702 758.0 97.065598 160.0 101.024399 396.0 111.081596 44.0 113.024803 276.0 119.034798 239.0 125.097 170.0 131.035004 38.0 139.113007 125.0 141.091797 38.0 143.035004 94.0 157.086594 39.0 159.065994 45.0 161.046204 107.0 171.103195 332.0 173.081894 41.0 179.055298 266.0 187.0979 145.0 192.988907 37.0 201.112503 91.0 202.991699 186.0 204.990097 33.0 211.132401 143.0 215.128204 32.0 216.989395 250.0 221.004303 47.0 222.999603 484.0 229.144302 106.0 236.996704 44.0 240.988205 38.0 243.005798 480.0 254.986801 59.0 263.010895 418.0 266.9888 59.0 282.979309 190.0 283.015503 97.0 302.985992 43.0 306.982086 38.0 329.234406 621.0 341.110413 963.0 387.100586 95.0 387.238708 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323896 PEPMASS=423.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 82.6411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:3259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323896 SCANS=2357 59.012501 202.0 66.272499 12.0 71.012398 73.0 87.0075 15.0 89.022903 191.0 101.023003 75.0 113.022797 57.0 116.971001 11.0 119.033501 110.0 131.033707 20.0 141.016098 11.0 143.034103 51.0 143.0495 11.0 145.104797 118.0 149.044601 11.0 152.994202 21.0 161.044907 68.0 179.055801 323.0 180.058594 19.0 279.232086 47.0 283.265015 28.0 341.108307 999.0 341.221893 12.0 342.111298 123.0 363.091614 48.0 386.291595 26.0 387.295197 28.0 423.242188 12.0 423.283508 19.0 423.349609 16.0 423.386688 52.0 423.4198 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323897 PEPMASS=377.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 36.2811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323897 SCANS=2358 59.012402 71.0 61.9869 10.0 65.966698 27.0 71.012398 11.0 89.022797 63.0 101.023003 18.0 113.023201 20.0 119.033501 36.0 121.027901 28.0 143.034302 23.0 161.044693 32.0 179.055695 149.0 197.020996 25.0 215.0327 180.0 255.232101 24.0 283.263306 21.0 341.108398 999.0 377.087097 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323898 PEPMASS=386.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 159.0904 Da; putative annotation: N/A; putative formula: C8H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323898 SCANS=2359 82.030197 51.0 112.041801 13.0 116.072601 26.0 127.088203 60.0 158.081299 10.0 183.112198 419.0 227.103195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323899 PEPMASS=697.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 356.1277 Da; putative annotation: N/A; putative formula: C21H16N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323899 SCANS=2360 55.630402 148.0 56.0882 202.0 56.098499 179.0 57.063801 157.0 57.161098 155.0 57.471802 189.0 59.012501 870.0 59.360001 164.0 71.012497 721.0 73.028198 217.0 80.8993 188.0 89.023201 999.0 97.765404 193.0 101.023201 586.0 119.033798 350.0 125.023003 235.0 138.031906 397.0 156.457306 220.0 179.054199 211.0 373.130402 434.0 402.015106 207.0 407.014801 197.0 469.375397 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323900 PEPMASS=1387.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 1046.305 Da; putative annotation: N/A; putative formula: C70H44N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323900 SCANS=2361 50.337399 19.0 55.9296 18.0 59.012501 721.0 59.397301 25.0 59.9828 24.0 71.012497 644.0 72.991798 40.0 73.028099 78.0 74.787003 20.0 81.033096 37.0 84.0205 36.0 85.028099 58.0 87.007401 59.0 89.023102 999.0 95.012901 38.0 97.028099 70.0 101.016701 50.0 101.023201 731.0 108.0205 37.0 113.023201 419.0 119.0252 24.0 119.033798 451.0 121.028297 44.0 125.0233 480.0 131.033798 170.0 136.014801 36.0 139.038193 22.0 143.033997 193.0 148.7547 22.0 149.044693 26.0 158.905594 23.0 161.0448 176.0 161.056595 23.0 179.055099 197.0 191.070007 27.0 196.563797 32.0 219.066803 100.0 221.066696 282.0 245.068893 28.0 263.077606 130.0 311.090302 32.0 323.098785 567.0 339.087402 35.0 340.094513 45.0 369.098206 890.0 369.144806 48.0 370.099304 29.0 411.578003 25.0 715.617371 26.0 1227.368896 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323901 PEPMASS=371.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 180.0625 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SIR12b:scan:7316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323901 SCANS=2362 57.033001 42.0 59.012199 30.0 71.012199 42.0 84.020103 32.0 85.027802 656.0 87.006897 11.0 89.022697 21.0 96.958397 286.0 103.001701 13.0 111.007004 24.0 129.018005 62.0 133.012802 51.0 135.043594 20.0 147.028793 41.0 173.007507 14.0 179.033997 20.0 191.0186 354.0 209.029297 999.0 241.001205 17.0 291.127197 280.0 371.137695 484.0 371.18689 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323902 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyadenosine CollisionEnergy:102040 (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4A:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323902 SCANS=2363 52.700199 22.0 56.7118 25.0 58.352299 27.0 66.562798 25.0 72.446198 27.0 78.162903 27.0 85.916702 23.0 91.855202 27.0 93.689499 24.0 95.107002 26.0 101.290901 24.0 113.837601 24.0 134.046906 999.0 139.481598 26.0 147.065598 35.0 149.990097 25.0 158.677994 28.0 160.062393 94.0 162.518097 23.0 173.463196 93.0 209.860107 24.0 219.671402 29.0 250.094299 926.0 258.5177 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323903 PEPMASS=209.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323903 SCANS=2364 51.158401 12.0 51.2677 11.0 52.750999 12.0 56.9482 11.0 59.013 111.0 66.759697 13.0 71.0131 43.0 73.028801 131.0 74.990303 27.0 83.049599 46.0 85.028999 74.0 89.023903 52.0 90.787498 14.0 91.913498 30.0 93.034203 302.0 94.037498 20.0 95.846802 17.0 99.0084 68.0 99.0448 52.0 101.024101 39.0 101.910004 14.0 106.710098 16.0 111.044998 210.0 116.331398 14.0 124.506699 16.0 129.019302 50.0 132.159897 15.0 136.893997 14.0 137.024094 99.0 143.034698 47.0 154.931503 15.0 155.034897 128.0 165.983093 15.0 173.045395 999.0 174.048706 64.0 184.065704 16.0 194.832596 16.0 209.067001 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323904 PEPMASS=324.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 131.0281 Da; putative annotation: N/A; putative formula: C8H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:202_p8_120min_VC_UR_Claudia_r1_DDA_NEG:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323904 SCANS=2365 85.029404 21.0 85.352798 35.0 85.362 16.0 88.821701 19.0 91.918503 17.0 91.934898 16.0 91.944504 33.0 91.959602 33.0 91.997597 31.0 92.010498 18.0 92.016403 19.0 92.026299 21.0 92.040497 23.0 92.045898 16.0 92.065102 19.0 92.089699 15.0 92.106903 19.0 101.0243 40.0 113.024498 131.0 128.412003 30.0 128.421402 19.0 128.435699 15.0 128.477097 24.0 128.523499 24.0 131.034897 58.0 143.107101 18.0 148.039902 36.0 157.012497 16.0 160.040207 80.0 163.025696 17.0 175.0242 76.0 191.809692 24.0 191.824997 21.0 191.854904 23.0 191.872498 23.0 191.886703 22.0 191.917603 15.0 191.959503 28.0 191.983093 27.0 192.005096 22.0 192.067093 15.0 192.085495 15.0 192.127304 16.0 193.035004 999.0 200.738495 31.0 207.804596 17.0 263.004608 21.0 283.852386 47.0 306.062286 29.0 317.448792 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323905 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 186.1172 Da; putative annotation: N/A; putative formula: C10H19OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060042:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323905 SCANS=2366 113.024399 138.0 131.034897 43.0 131.4104 11.0 131.459793 13.0 131.473297 14.0 131.482101 28.0 131.495193 17.0 131.501907 32.0 163.024796 15.0 175.024597 175.0 193.035095 999.0 203.128601 477.0 360.119507 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323906 PEPMASS=683.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 321.0992 Da; putative annotation: N/A; putative formula: C13H16N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323906 SCANS=2367 78.959801 12.0 211.000198 19.0 240.056 25.0 302.055115 85.0 320.067108 88.0 362.053314 999.0 683.124207 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323907 PEPMASS=767.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 426.0813 Da; putative annotation: N/A; putative formula: C19H14N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323907 SCANS=2368 59.014198 138.0 71.014099 151.0 89.024498 349.0 101.0252 89.0 113.024803 84.0 119.035103 172.0 142.968597 36.0 143.035004 53.0 160.672806 33.0 161.0466 84.0 179.057007 236.0 341.110199 999.0 472.102386 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323908 PEPMASS=685.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 332.1999 Da; putative annotation: N/A; putative formula: C21H32O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323908 SCANS=2369 91.918297 13.0 113.097298 17.0 137.097397 19.0 161.024902 14.0 191.144302 29.0 209.119003 20.0 219.175095 22.0 221.1185 28.0 223.134201 28.0 235.134399 292.0 235.158096 16.0 249.151001 11.0 273.2229 172.0 293.139587 10.0 303.123291 21.0 317.212891 999.0 331.156403 28.0 331.191895 340.0 335.223511 204.0 337.126801 13.0 353.191986 12.0 353.2341 192.0 685.374817 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323909 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Dimethyluric acid; LC-tDDA; CE10 (delta mass: 178.4476 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S022:scan:9099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323909 SCANS=2370 110.036797 78.0 121.016701 17.0 123.007103 26.0 134.060898 34.0 136.037704 26.0 137.023193 183.0 138.024994 38.0 178.051804 124.0 179.054398 27.0 179.468002 17.0 180.029694 548.0 181.031601 77.0 182.038803 11.0 195.053604 999.0 196.057007 145.0 197.057098 21.0 369.071899 13.0 370.100708 14.0 373.112793 34.0 373.148102 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323910 PEPMASS=242.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of m-Coumaric acid - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T6:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323910 SCANS=2371 50.9268 11.0 50.9524 12.0 52.7383 12.0 55.400501 12.0 58.769501 13.0 79.957901 46.0 91.056099 59.0 93.0355 64.0 117.036598 23.0 119.051498 999.0 119.060303 32.0 143.698303 15.0 163.027206 18.0 163.041199 490.0 163.055099 15.0 169.172806 13.0 242.997299 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323911 PEPMASS=938.628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 769.577 Da; putative annotation: N/A; putative formula: C50H71N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_50:scan:22905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323911 SCANS=2372 151.034195 764.0 152.296204 55.0 736.721497 50.0 776.0 134.0 887.720276 121.0 887.724976 325.0 891.620422 231.0 892.607483 479.0 892.621704 404.0 892.621704 999.0 892.626526 509.0 893.628296 364.0 938.816711 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323912 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyluric acid (delta mass: 343.9633 Da; putative annotation: N/A; putative formula: C16H8O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323912 SCANS=2373 69.008797 104.0 83.0243 110.0 96.019699 160.0 110.0355 34.0 122.022102 110.0 123.006203 18.0 124.013702 37.0 137.021805 14.0 138.029999 999.0 139.031906 58.0 166.016205 11.0 181.0354 713.0 182.038193 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323913 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 78.4341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S057:scan:19716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323913 SCANS=2374 115.0578 116.0 130.086899 81.0 130.100403 14.0 141.072098 86.0 142.075699 23.0 169.067307 999.0 170.068893 185.0 171.069595 20.0 241.141693 24.0 243.163406 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323914 PEPMASS=685.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cysteine-glutathione disulfide (delta mass: 260.0294 Da; putative annotation: N/A; putative formula: C9H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer4_blood_4h_NEG:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323914 SCANS=2375 197.783707 10.0 197.785797 11.0 254.074295 11.0 254.077301 14.0 254.080399 12.0 272.082611 21.0 272.085999 32.0 272.089386 33.0 272.092804 24.0 272.096191 11.0 304.049896 32.0 304.053894 68.0 304.057892 96.0 304.06189 96.0 304.065887 67.0 304.069885 30.0 338.047791 10.0 407.058411 11.0 407.064697 17.0 407.070892 18.0 407.077087 13.0 425.047699 17.0 425.054413 33.0 425.061005 236.0 425.067596 593.0 425.074188 924.0 425.080902 999.0 425.087494 760.0 425.094086 386.0 425.100708 105.0 623.086426 19.0 623.098083 31.0 623.109924 34.0 623.121582 27.0 623.133423 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323915 PEPMASS=338.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057654 Sulfanilamide|4-aminobenzenesulfonamide (delta mass: 167.0561 Da; putative annotation: N/A; putative formula: C4H5N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:6245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323915 SCANS=2376 51.3013 48.0 51.321701 51.0 61.9701 553.0 63.961899 283.0 66.6362 56.0 77.965401 184.0 78.973099 547.0 79.980904 999.0 84.234901 52.0 93.960503 262.0 166.379898 48.0 171.023804 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323916 PEPMASS=683.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 342.4911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323916 SCANS=2377 59.012402 142.0 61.9869 13.0 65.862999 36.0 71.012398 32.0 89.022903 99.0 94.923698 45.0 101.023102 32.0 113.022797 21.0 116.971497 16.0 119.033501 44.0 131.0336 15.0 143.034103 24.0 161.0448 38.0 179.055695 184.0 255.233795 11.0 258.930389 11.0 279.232788 18.0 281.248199 39.0 283.265289 90.0 341.108307 999.0 341.224792 21.0 593.125916 104.0 631.481628 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323917 PEPMASS=625.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 456.1406 Da; putative annotation: N/A; putative formula: C21H16N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323917 SCANS=2378 57.688599 16.0 60.742298 15.0 64.068001 17.0 67.664902 16.0 67.715897 18.0 92.757401 19.0 109.029404 35.0 118.999702 16.0 119.477798 17.0 123.045097 37.0 135.861603 17.0 146.938797 20.0 151.039398 999.0 152.043396 22.0 158.626801 17.0 169.050003 459.0 173.518204 150.0 173.527802 158.0 176.291702 18.0 190.929398 35.0 193.049896 123.0 218.869904 67.0 255.067596 154.0 262.858887 26.0 273.077209 27.0 296.541901 20.0 303.085999 197.0 319.622894 17.0 323.521912 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323918 PEPMASS=441.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 260.1397 Da; putative annotation: N/A; putative formula: C10H21N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323918 SCANS=2379 59.013599 75.0 60.394402 58.0 66.699799 49.0 69.009201 253.0 69.143402 57.0 77.422501 61.0 79.957603 281.0 83.025597 128.0 88.940002 63.0 91.994797 82.0 94.981201 110.0 96.020897 90.0 111.638298 59.0 122.038696 108.0 136.053802 450.0 137.062302 71.0 138.031799 479.0 149.073303 61.0 158.385193 67.0 178.975403 73.0 181.037903 999.0 201.072998 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323919 PEPMASS=700.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 488.1039 Da; putative annotation: N/A; putative formula: C18H16N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323919 SCANS=2380 79.956703 221.0 80.9646 232.0 92.049797 11.0 92.083199 14.0 132.045303 66.0 212.002304 999.0 213.005402 80.0 213.999405 11.0 229.994003 22.0 291.961792 37.0 345.035492 17.0 425.011993 95.0 426.015808 21.0 460.078003 21.0 470.070587 39.0 540.0354 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323920 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 364.1002 Da; putative annotation: N/A; putative formula: C27H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:5304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323920 SCANS=2381 55.018101 23.0 57.033901 41.0 58.005299 11.0 59.013199 281.0 67.018402 44.0 68.997498 15.0 69.033897 18.0 71.013298 321.0 72.9925 15.0 73.0289 30.0 83.013298 54.0 85.029099 346.0 87.0084 108.0 89.024101 107.0 95.013702 37.0 97.029297 34.0 99.0084 20.0 100.016403 11.0 101.0243 87.0 111.008698 43.0 113.024399 285.0 115.039597 12.0 129.019394 15.0 131.035095 18.0 133.050598 15.0 139.003601 13.0 151.049896 15.0 151.061203 200.0 157.013901 16.0 173.045303 51.0 189.039703 18.0 205.071701 11.0 215.055099 10.0 265.092194 72.0 283.103912 23.0 325.112915 14.0 397.136108 21.0 455.139404 50.0 473.151703 54.0 483.139893 10.0 515.161377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323921 PEPMASS=255.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 43.9904 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323921 SCANS=2382 47.863998 26.0 59.0536 31.0 67.481796 29.0 72.623199 37.0 78.216301 33.0 84.820099 43.0 88.151398 29.0 95.105103 42.0 97.685303 42.0 106.420097 51.0 117.040901 32.0 143.757507 40.0 155.125198 43.0 177.6978 55.0 183.078598 33.0 183.871994 45.0 185.645401 46.0 193.066498 155.0 195.046494 247.0 195.5354 29.0 196.046997 49.0 208.089905 43.0 209.059692 101.0 210.063507 89.0 210.161499 62.0 210.320801 43.0 211.075302 999.0 211.280396 26.0 212.078705 163.0 221.069702 31.0 255.145706 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323922 PEPMASS=219.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 17199-29-0 CollisionEnergy:205060 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323922 SCANS=2383 50.255001 12.0 50.862999 10.0 68.585197 12.0 70.345802 18.0 84.990402 20.0 91.018799 36.0 92.037903 24.0 92.040298 17.0 93.034599 72.0 106.042397 93.0 107.050301 731.0 108.021797 77.0 109.029503 22.0 121.029404 155.0 123.837898 14.0 130.096405 14.0 137.024307 15.0 141.612396 14.0 151.033707 24.0 151.0401 999.0 151.046402 27.0 163.781097 14.0 171.742004 13.0 173.022003 95.0 175.037704 20.0 219.027603 54.0 219.123901 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323923 PEPMASS=294.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 82.0036 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:15-2:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323923 SCANS=2384 79.957603 233.0 80.965302 217.0 96.960098 85.0 132.0457 62.0 212.002594 999.0 293.633911 11.0 294.140198 13.0 294.182892 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323924 PEPMASS=357.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0838 Da; putative annotation: N/A; putative formula: C7H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:3902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323924 SCANS=2385 50.536098 87.0 53.142899 85.0 54.096699 83.0 59.013 312.0 71.013397 412.0 89.0242 415.0 91.436401 86.0 101.0243 222.0 113.025299 117.0 120.990799 103.0 151.467499 113.0 171.225098 129.0 179.056 228.0 297.119507 999.0 356.596313 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323925 PEPMASS=503.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 307.0818 Da; putative annotation: N/A; putative formula: C14H9N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323925 SCANS=2386 52.9165 65.0 67.039497 60.0 73.325897 60.0 92.050499 466.0 110.712898 58.0 120.082001 71.0 130.806107 63.0 144.081406 75.0 149.636093 70.0 173.624802 54.0 179.073898 180.0 179.086594 382.0 180.081802 999.0 192.081802 888.0 194.097595 823.0 196.113098 739.0 208.459396 205.0 347.612305 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323926 PEPMASS=1071.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 730.2287 Da; putative annotation: N/A; putative formula: C51H31N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:10923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323926 SCANS=2387 89.023201 32.0 92.216202 39.0 92.222702 21.0 101.023399 19.0 113.0233 13.0 119.034103 23.0 161.043793 16.0 179.054504 98.0 341.105499 999.0 387.110809 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323927 PEPMASS=655.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.3467 Da; putative annotation: N/A; putative formula: C25H52N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323927 SCANS=2388 59.012402 781.0 64.962799 107.0 71.012199 480.0 72.991402 148.0 74.834602 106.0 78.591904 124.0 84.584702 115.0 89.023003 999.0 96.958801 122.0 101.022797 419.0 113.022598 199.0 113.095802 128.0 119.0336 467.0 121.028099 148.0 125.095901 387.0 127.256897 122.0 131.195694 123.0 143.034103 170.0 171.101807 417.0 174.954697 369.0 179.055298 549.0 187.096802 300.0 187.909897 127.0 209.117706 805.0 321.210907 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323928 PEPMASS=669.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.3153 Da; putative annotation: N/A; putative formula: C14H36N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098398_n:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323928 SCANS=2389 54.708302 191.0 59.012299 959.0 62.664001 212.0 66.415604 238.0 71.012299 555.0 77.510597 217.0 79.955597 237.0 80.815002 255.0 83.7257 231.0 89.022903 999.0 91.978203 274.0 92.336403 235.0 96.346497 241.0 96.958397 258.0 101.022903 531.0 102.9561 232.0 113.023499 540.0 119.033798 448.0 125.096199 676.0 145.086197 430.0 152.447098 245.0 164.571198 270.0 179.055695 339.0 187.0979 588.0 199.006195 458.0 236.106293 248.0 243.935501 246.0 245.847702 235.0 307.194702 327.0 315.293396 254.0 327.317505 302.0 329.815002 273.0 339.201508 475.0 351.222809 501.0 497.762787 314.0 609.295715 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323929 PEPMASS=497.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid (delta mass: 260.081 Da; putative annotation: N/A; putative formula: C14H8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS882:FRAG_NEG_n:scan:3082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323929 SCANS=2390 79.952698 13.0 79.9534 22.0 79.954102 25.0 79.954803 70.0 79.955399 252.0 79.9561 573.0 79.956802 920.0 79.957497 999.0 79.958199 677.0 79.958801 351.0 79.959503 103.0 79.960197 31.0 79.960899 21.0 79.961502 15.0 80.963699 13.0 80.964401 24.0 80.965103 33.0 80.965797 26.0 80.966499 15.0 106.978203 15.0 106.979202 32.0 106.980301 51.0 106.9813 51.0 106.982399 32.0 106.983398 15.0 193.061905 10.0 193.064407 16.0 193.067001 14.0 207.079498 14.0 207.082306 12.0 237.070297 12.0 237.073807 16.0 237.077301 36.0 237.080704 128.0 237.084198 406.0 237.087708 722.0 237.091095 983.0 237.094604 810.0 237.098007 484.0 237.101501 183.0 237.104996 51.0 237.108398 18.0 237.111893 14.0 497.149414 21.0 497.159912 40.0 497.170502 59.0 497.181 53.0 497.191498 33.0 497.201996 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323930 PEPMASS=539.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 180.0414 Da; putative annotation: N/A; putative formula: C3H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323930 SCANS=2391 72.991699 161.0 109.027901 26.0 119.048798 14.0 123.0438 51.0 133.028305 45.0 134.035904 12.0 135.043793 268.0 135.054306 11.0 136.047104 13.0 151.038803 20.0 161.023193 999.0 162.026505 26.0 163.0392 32.0 167.033203 23.0 177.0186 29.0 179.033905 198.0 181.049805 90.0 193.049194 10.0 197.044601 298.0 219.065094 11.0 341.100311 24.0 359.076813 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323931 PEPMASS=525.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 183.9729 Da; putative annotation: N/A; putative formula: C2N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:13528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323931 SCANS=2392 59.0126 31.0 71.012604 67.0 71.376503 18.0 76.2836 17.0 85.470596 23.0 89.023201 219.0 92.218002 111.0 93.955597 20.0 101.023201 74.0 113.023102 68.0 117.018097 20.0 119.033897 150.0 119.788002 20.0 143.033798 39.0 149.044601 26.0 154.973907 86.0 161.044403 54.0 179.054199 301.0 341.105713 999.0 341.139191 18.0 439.177399 22.0 504.122101 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323932 PEPMASS=295.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 122.0382 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323932 SCANS=2393 67.019203 13.0 72.993401 28.0 85.0298 208.0 101.024803 15.0 111.0093 999.0 129.019897 59.0 154.999298 204.0 173.009903 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323933 PEPMASS=292.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 82.0041 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:5337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323933 SCANS=2394 150.017197 68.0 164.033203 22.0 166.048599 83.0 168.027603 32.0 192.028198 46.0 210.0383 999.0 292.041412 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323934 PEPMASS=395.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 79.9592 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:9831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323934 SCANS=2395 61.987999 36.0 64.2873 26.0 71.522797 30.0 76.468697 31.0 79.957001 159.0 96.959801 38.0 124.592003 27.0 146.938705 54.0 147.081406 83.0 149.060501 200.0 163.076401 42.0 190.927399 33.0 191.946304 48.0 255.876297 28.0 315.160706 947.0 395.118011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323935 PEPMASS=434.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 93.0545 Da; putative annotation: N/A; putative formula: C6H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323935 SCANS=2396 59.013199 53.0 71.013397 78.0 89.0242 229.0 92.047302 44.0 101.024498 67.0 113.024498 55.0 119.035004 99.0 131.035095 10.0 143.035004 18.0 161.0457 25.0 179.056198 130.0 341.109009 999.0 434.16449 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323936 PEPMASS=483.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 304.1309 Da; putative annotation: N/A; putative formula: C12H25N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323936 SCANS=2397 59.012299 774.0 66.656898 18.0 71.008598 26.0 71.012299 476.0 72.991699 19.0 80.9636 999.0 85.027901 82.0 87.007103 20.0 89.022903 813.0 90.912903 19.0 97.763702 19.0 101.023003 55.0 105.069397 40.0 109.526497 20.0 113.022797 94.0 123.080101 70.0 131.033493 63.0 137.022903 27.0 137.059494 48.0 139.074905 36.0 148.490402 19.0 149.044006 35.0 149.059402 43.0 151.038803 38.0 152.046494 40.0 153.054703 20.0 157.086304 25.0 159.517899 23.0 167.069702 85.0 175.097198 24.0 191.509399 20.0 192.911606 19.0 206.878799 19.0 229.086304 41.0 244.110001 143.0 259.134399 69.0 274.122101 26.0 277.107605 30.0 277.142914 19.0 288.101501 91.0 289.145294 30.0 292.131592 41.0 303.089386 29.0 303.123505 224.0 307.155487 41.0 321.134308 61.0 333.134308 615.0 351.144714 80.0 469.304108 20.0 483.189606 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323937 PEPMASS=495.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323937 SCANS=2398 59.012402 51.0 71.012398 68.0 73.027901 28.0 83.0121 12.0 85.027802 28.0 89.022903 46.0 99.007401 18.0 101.022903 86.0 113.023201 45.0 131.033707 18.0 153.018295 22.0 161.044907 17.0 165.091202 182.0 297.062714 10.0 327.145203 374.0 459.187714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323938 PEPMASS=297.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 162.0318 Da; putative annotation: Caffeic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:6946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323938 SCANS=2399 59.012501 20.0 72.991798 30.0 75.007401 252.0 89.022903 45.0 92.926804 21.0 102.955498 10.0 117.018097 16.0 135.028702 999.0 135.043396 87.0 136.032196 45.0 136.047607 12.0 161.023697 36.0 179.034195 55.0 297.060303 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323939 PEPMASS=639.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.1574 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096929_n:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323939 SCANS=2400 54.541801 85.0 55.189701 82.0 59.012402 502.0 60.144299 92.0 63.727299 96.0 71.012299 453.0 84.268898 120.0 89.023003 999.0 95.776497 94.0 96.194801 99.0 101.023003 259.0 113.023201 265.0 119.033699 156.0 125.023201 382.0 131.070694 106.0 131.351807 106.0 133.283203 110.0 161.080704 606.0 177.313599 119.0 179.056107 333.0 184.699402 114.0 215.881302 148.0 237.464493 114.0 275.868713 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323940 PEPMASS=209.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323940 SCANS=2401 59.0126 25.0 59.013 43.0 59.0135 55.0 59.013901 40.0 59.014301 21.0 71.011902 30.0 71.012497 87.0 71.0131 150.0 71.013603 198.0 71.014198 155.0 71.014801 90.0 71.015297 27.0 72.992599 26.0 72.993202 22.0 89.022499 20.0 89.0233 45.0 89.024101 73.0 89.024902 76.0 89.025703 49.0 89.026497 24.0 92.923599 23.0 92.9245 39.0 92.925301 117.0 92.926201 370.0 92.927002 693.0 92.927902 999.0 92.928703 890.0 92.929604 544.0 92.930397 225.0 92.931297 55.0 101.022003 28.0 101.023003 61.0 101.023903 97.0 101.024902 99.0 101.025902 65.0 101.026802 31.0 102.954102 27.0 102.955101 73.0 102.9561 123.0 102.9571 149.0 102.958099 108.0 102.959099 59.0 151.054504 24.0 151.056305 100.0 151.058105 261.0 151.059799 435.0 151.0616 513.0 151.063293 369.0 151.065094 203.0 151.066895 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323941 PEPMASS=238.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 57.8082 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323941 SCANS=2402 59.0126 37.0 59.0131 62.0 59.0135 72.0 59.013901 50.0 71.0121 81.0 71.012604 186.0 71.013199 303.0 71.013802 353.0 71.014397 249.0 71.0149 132.0 72.992897 36.0 73.029099 41.0 73.029701 39.0 79.956703 36.0 79.957397 39.0 85.0289 44.0 85.029602 56.0 85.030403 42.0 89.022797 49.0 89.023598 91.0 89.024399 131.0 89.0252 116.0 89.026001 70.0 92.926399 92.0 92.927299 160.0 92.928101 215.0 92.928902 173.0 92.929802 101.0 101.022202 55.0 101.023201 109.0 101.0242 163.0 101.025101 155.0 101.0261 96.0 101.027 42.0 124.005096 40.0 124.006401 68.0 124.007698 85.0 124.009003 63.0 124.0103 35.0 163.060104 49.0 163.061996 59.0 163.063995 43.0 181.064697 119.0 181.067001 388.0 181.069305 711.0 181.071594 999.0 181.073898 858.0 181.076202 520.0 181.078598 209.0 181.080902 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323942 PEPMASS=1191.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eriocitrin CollisionEnergy:102040 (delta mass: 596.1669 Da; putative annotation: N/A; putative formula: C38H30O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3210:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323942 SCANS=2403 86.930397 11.0 125.027397 26.0 135.044098 311.0 151.003799 874.0 152.0056 88.0 153.018005 15.0 164.262695 19.0 169.014008 17.0 175.001205 33.0 193.015793 15.0 205.011307 20.0 211.033401 16.0 243.071198 17.0 287.056488 999.0 288.062408 101.0 293.041504 13.0 311.059113 26.0 324.29071 12.0 459.116608 58.0 577.138489 12.0 595.16803 616.0 596.170715 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323943 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 100.0516 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323943 SCANS=2404 66.033401 21.0 69.465202 14.0 69.469299 20.0 94.028503 48.0 96.044098 12.0 96.958801 20.0 98.023499 11.0 107.036301 15.0 110.0233 999.0 111.007202 28.0 120.043999 28.0 122.023201 51.0 122.059799 29.0 123.080101 11.0 124.039101 64.0 148.075394 21.0 166.013 15.0 166.049896 20.0 166.086197 27.0 210.047302 19.0 210.076096 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323944 PEPMASS=443.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.1724 Da; putative annotation: N/A; putative formula: C16H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323944 SCANS=2405 59.013302 637.0 61.987801 212.0 66.235001 150.0 68.513702 134.0 71.013496 577.0 72.725601 138.0 73.671303 139.0 75.287102 126.0 78.690399 146.0 89.0243 999.0 91.911499 265.0 91.914101 393.0 99.045303 164.0 101.024399 334.0 105.241997 131.0 107.050003 139.0 113.024696 324.0 119.035301 184.0 119.695297 156.0 124.878502 176.0 129.055603 147.0 147.250702 135.0 149.022903 122.0 161.045502 184.0 170.397995 141.0 179.056503 279.0 193.068497 185.0 223.465897 160.0 226.855499 149.0 327.217499 358.0 415.190399 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323945 PEPMASS=339.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 80.0177 Da; putative annotation: N/A; putative formula: C5H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323945 SCANS=2406 78.959099 372.0 87.0401 30.0 96.9692 999.0 124.010803 24.0 138.9823 83.0 150.980499 35.0 158.924698 168.0 158.939102 27.0 168.996902 28.0 176.937698 183.0 204.991104 41.0 223.011002 11.0 241.014999 408.0 259.028992 11.0 320.97879 76.0 320.997803 38.0 338.986603 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323946 PEPMASS=328.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 149.0498 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323946 SCANS=2407 59.012299 925.0 59.091702 73.0 64.8778 67.0 66.332802 71.0 71.012299 668.0 83.571602 76.0 89.022598 852.0 89.487396 71.0 100.830498 62.0 101.022598 131.0 113.0224 268.0 139.381393 70.0 148.042007 999.0 172.810196 66.0 179.054794 95.0 229.688904 63.0 234.133606 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323947 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 106.0383 Da; putative annotation: N/A; putative formula: C2H6N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323947 SCANS=2408 59.012699 41.0 59.045399 21.0 59.749199 22.0 71.013 50.0 74.023903 28.0 78.958 119.0 85.039703 162.0 87.007896 21.0 89.023499 36.0 94.0289 25.0 96.968697 39.0 98.060204 27.0 112.039497 56.0 113.035103 33.0 119.049599 77.0 129.054794 39.0 134.059601 26.0 141.065994 309.0 154.951202 26.0 159.029205 19.0 174.055801 32.0 175.059097 44.0 176.072006 66.0 182.180206 20.0 184.071701 129.0 185.056305 999.0 185.074799 114.0 191.083496 68.0 196.287399 24.0 203.056305 24.0 218.081604 43.0 219.078506 37.0 247.082001 25.0 247.107697 106.0 291.097992 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323948 PEPMASS=547.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 206.1316 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323948 SCANS=2409 50.097401 116.0 59.012699 737.0 61.9874 238.0 64.221298 131.0 71.012901 717.0 72.774803 113.0 73.028297 218.0 80.716499 120.0 85.028503 156.0 86.015099 113.0 87.008003 139.0 89.023201 684.0 90.720001 113.0 97.028999 162.0 98.887802 119.0 101.023399 999.0 113.023201 403.0 119.033501 327.0 131.751099 128.0 143.035004 125.0 146.746994 108.0 152.083893 279.0 153.091202 619.0 161.0448 426.0 177.249496 119.0 180.570694 123.0 205.122406 427.0 218.900208 118.0 221.066299 175.0 223.133102 167.0 265.068512 131.0 306.198303 135.0 385.247589 167.0 463.991089 139.0 547.235474 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323949 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 181.0739 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Fa:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323949 SCANS=2410 57.033699 71.0 59.0131 221.0 71.013298 143.0 72.992401 23.0 75.008301 119.0 84.0448 27.0 85.029099 999.0 86.032204 28.0 87.008301 77.0 95.013702 144.0 99.008598 176.0 103.003098 70.0 110.006699 81.0 113.024498 855.0 115.003304 66.0 115.0401 42.0 117.0196 85.0 122.024803 27.0 123.0326 21.0 124.007401 43.0 128.017593 337.0 128.034805 92.0 129.019608 120.0 134.061096 52.0 135.044693 48.0 138.056198 789.0 147.029297 48.0 153.018997 44.0 159.066101 57.0 162.023407 46.0 165.042496 21.0 175.025101 117.0 178.050903 232.0 179.0354 109.0 180.066803 781.0 181.048401 66.0 181.069702 24.0 191.019699 155.0 195.066101 57.0 197.021896 104.0 209.030502 343.0 210.033295 51.0 215.023895 179.0 228.069901 281.0 287.148407 27.0 289.164795 76.0 295.085602 49.0 320.079895 44.0 339.075989 309.0 356.098206 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323950 PEPMASS=1226.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 921.013 Da; putative annotation: N/A; putative formula: C65H128N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323950 SCANS=2411 94.304604 12.0 121.030296 15.0 133.030899 17.0 148.017899 16.0 149.022598 12.0 154.980392 10.0 161.022705 75.0 162.031296 38.0 163.039001 189.0 181.010895 11.0 189.019302 636.0 190.022705 25.0 192.003799 14.0 195.030197 16.0 201.014801 11.0 207.031906 12.0 261.114197 19.0 277.111115 57.0 305.102905 999.0 306.10611 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323951 PEPMASS=340.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 161.8951 Da; putative annotation: N/A; putative formula: H-2N4O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323951 SCANS=2412 55.018902 27.0 57.034599 24.0 58.0061 59.0 59.006699 17.0 59.013901 999.0 59.023102 11.0 71.014 644.0 72.993202 58.0 73.029602 14.0 83.013901 19.0 85.029602 75.0 87.008904 36.0 89.011299 11.0 89.024597 765.0 95.014 28.0 101.024498 277.0 113.024498 221.0 119.035103 321.0 125.025002 11.0 131.035004 45.0 143.035004 80.0 149.045807 33.0 161.045593 91.0 179.050598 261.0 341.062286 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323952 PEPMASS=387.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 208.0046 Da; putative annotation: N/A; putative formula: C6H8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323952 SCANS=2413 55.019199 23.0 55.183701 14.0 58.005901 49.0 59.013901 784.0 71.014 628.0 72.993103 73.0 85.029404 86.0 87.008598 30.0 89.024597 509.0 89.030899 23.0 95.013901 20.0 101.024498 225.0 113.0243 142.0 114.055901 35.0 119.035103 250.0 131.0354 31.0 143.0354 106.0 148.770798 16.0 149.0457 41.0 161.045593 101.0 179.050797 493.0 182.040894 24.0 183.256699 18.0 186.218903 19.0 304.802185 20.0 341.062286 999.0 341.099915 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323953 PEPMASS=503.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.0338 Da; putative annotation: N/A; putative formula: C11H16O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323953 SCANS=2414 55.019001 48.0 57.034698 85.0 58.0061 68.0 59.013901 782.0 71.009499 42.0 71.014 999.0 72.993202 107.0 73.029999 32.0 83.013901 43.0 85.029701 420.0 87.008698 60.0 89.024597 763.0 92.758003 23.0 95.014099 140.0 99.009201 30.0 101.024498 258.0 113.024498 921.0 119.034897 207.0 131.0354 70.0 143.034897 150.0 144.866104 21.0 149.045502 47.0 161.045593 348.0 174.121704 20.0 178.748306 20.0 179.050598 470.0 275.037811 34.0 304.815308 26.0 323.056488 35.0 341.062195 168.0 503.025909 19.0 503.089996 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323954 PEPMASS=286.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 140.0044 Da; putative annotation: N/A; putative formula: C5H4N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:4467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323954 SCANS=2415 113.017799 221.0 119.050301 12.0 131.037598 69.0 145.029404 12.0 146.061096 999.0 175.975601 15.0 252.077805 64.0 286.065613 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323955 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1204 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323955 SCANS=2416 53.780998 55.0 53.8279 51.0 54.432499 47.0 55.0812 52.0 58.5807 59.0 59.0131 649.0 61.987701 183.0 64.282402 60.0 71.013298 427.0 75.715797 60.0 83.050102 84.0 83.683998 57.0 87.044899 79.0 87.500099 66.0 87.543404 67.0 89.024101 999.0 91.913002 135.0 99.044998 111.0 101.0243 334.0 105.257797 60.0 113.024399 234.0 113.060699 144.0 116.193901 80.0 119.034798 448.0 130.2957 77.0 134.983307 63.0 138.916794 72.0 145.529099 70.0 148.326401 69.0 159.262604 65.0 161.097107 261.0 183.138901 221.0 195.286499 63.0 195.720703 66.0 205.1987 67.0 224.656403 82.0 227.128998 291.0 237.112793 331.0 238.115799 113.0 269.359894 66.0 300.997498 100.0 310.122894 65.0 313.743713 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323956 PEPMASS=480.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 294.0534 Da; putative annotation: N/A; putative formula: C9H16N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_50NEG:scan:5666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323956 SCANS=2417 118.0308 60.0 140.0728 18.0 142.070908 272.0 173.0737 11.0 181.078796 32.0 186.061295 999.0 205.046204 18.0 225.069397 22.0 231.062103 27.0 247.0578 32.0 259.057404 89.0 283.268188 14.0 293.045593 62.0 390.136505 21.0 402.136902 18.0 436.123413 31.0 480.114594 93.0 480.280914 10.0 480.348999 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323957 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl phthalate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_159NEG:scan:4986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323957 SCANS=2418 77.039902 17.0 84.991203 45.0 102.934097 20.0 105.035202 14.0 113.022499 38.0 119.050903 28.0 121.030296 220.0 121.066597 135.0 128.3414 11.0 144.081604 10.0 147.009598 54.0 149.061707 85.0 161.016403 35.0 162.024597 75.0 182.030899 26.0 193.052002 999.0 261.017212 129.0 261.040985 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323958 PEPMASS=955.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 627.9852 Da; putative annotation: N/A; putative formula: C24H20O12S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:8181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323958 SCANS=2419 59.0131 31.0 71.013199 25.0 83.049797 112.0 89.024002 34.0 91.912498 10.0 109.029404 38.0 121.029404 168.0 123.008797 25.0 125.0242 49.0 147.045105 69.0 159.044998 14.0 166.998398 24.0 169.014206 103.0 177.055496 35.0 179.034897 12.0 179.071198 64.0 191.035095 45.0 205.051102 18.0 205.086899 549.0 205.096802 15.0 206.090195 59.0 221.009903 10.0 221.045105 12.0 233.009506 13.0 235.024399 35.0 249.039795 42.0 259.996185 19.0 261.003906 120.0 262.007812 16.0 293.030396 31.0 300.998596 11.0 327.12381 999.0 327.144501 19.0 328.127411 147.0 477.104492 11.0 477.141388 10.0 477.1763 200.0 478.180298 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323959 PEPMASS=523.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 200.0161 Da; putative annotation: N/A; putative formula: C9H4N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:3500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323959 SCANS=2420 78.959297 26.0 96.971802 20.0 323.034088 999.0 347.040894 67.0 347.067902 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323960 PEPMASS=489.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 230.0441 Da; putative annotation: N/A; putative formula: C10H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323960 SCANS=2421 78.958702 35.0 96.969597 403.0 101.022797 22.0 138.976105 15.0 168.992294 41.0 211.003906 64.0 229.012299 195.0 241.009796 25.0 259.022614 999.0 489.041412 63.0 489.069397 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323961 PEPMASS=583.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 162.0502 Da; putative annotation: N/A; putative formula: C10H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2Ra_neg:scan:15161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323961 SCANS=2422 65.6679 13.0 67.5923 16.0 70.973396 13.0 78.958 390.0 83.886002 17.0 93.353104 14.0 96.968803 47.0 103.260803 17.0 103.384102 15.0 112.984596 50.0 159.474304 16.0 160.396896 17.0 241.010803 155.0 270.452911 18.0 403.061798 28.0 421.072815 999.0 583.126282 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323962 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 46.0628 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:11199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323962 SCANS=2423 64.207298 11.0 83.013298 12.0 83.049797 771.0 84.0532 29.0 85.028999 14.0 91.913902 14.0 93.034401 25.0 95.049896 24.0 109.029404 147.0 110.032898 10.0 113.060997 10.0 121.066101 10.0 124.109596 13.0 125.060799 11.0 151.039993 34.0 155.990799 10.0 161.060898 18.0 163.113098 13.0 165.128403 14.0 171.102997 54.0 185.118301 52.0 189.091995 999.0 190.079895 11.0 190.095306 171.0 197.117996 19.0 199.134094 13.0 201.113403 53.0 209.118195 401.0 209.128098 21.0 210.121399 46.0 211.134399 22.0 219.066299 39.0 227.128693 109.0 235.133194 12.0 237.150497 19.0 239.1297 11.0 250.395798 11.0 255.160507 16.0 265.144714 25.0 295.133698 309.0 295.150909 10.0 296.137299 99.0 297.207611 14.0 305.176086 34.0 306.178986 14.0 323.185791 60.0 325.201691 12.0 341.028992 13.0 341.101593 66.0 341.197205 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323963 PEPMASS=504.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dAMP CollisionEnergy:102040 (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_G:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323963 SCANS=2424 61.9869 12.0 78.957603 999.0 88.986397 51.0 96.968201 168.0 101.0028 11.0 119.015701 12.0 134.045898 448.0 176.994904 221.0 195.005798 747.0 250.015594 11.0 330.061005 694.0 331.063995 21.0 358.951691 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323964 PEPMASS=432.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 173.9616 Da; putative annotation: N/A; putative formula: C5H2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323964 SCANS=2425 52.315601 12.0 56.7099 11.0 59.012501 16.0 61.987 13.0 72.074997 36.0 72.0784 19.0 78.957603 251.0 83.060303 20.0 94.979401 20.0 96.934998 15.0 96.968201 999.0 118.991096 20.0 119.015701 148.0 129.482697 13.0 130.481094 13.0 146.177399 12.0 153.0186 19.0 168.972702 14.0 175.042496 20.0 199.0009 257.0 203.921402 16.0 222.195206 18.0 240.026993 234.0 241.7686 14.0 256.215088 25.0 258.038696 514.0 258.066315 17.0 344.472809 15.0 396.251099 19.0 402.228699 17.0 413.270691 101.0 413.825012 273.0 414.254913 100.0 414.823486 116.0 430.973999 83.0 431.278198 20.0 432.263306 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323965 PEPMASS=479.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 240.1226 Da; putative annotation: N/A; putative formula: C10H16N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_E:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323965 SCANS=2426 58.0284 98.0 59.012402 23.0 87.054901 62.0 116.927299 26.0 119.015701 28.0 151.049805 12.0 166.097702 191.0 168.076996 709.0 195.124603 49.0 239.115005 999.0 240.1185 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323966 PEPMASS=423.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:3168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323966 SCANS=2427 59.014702 105.0 71.012299 23.0 80.915604 17.0 81.032402 11.0 89.0233 107.0 101.023903 31.0 113.023499 29.0 119.035103 40.0 143.038605 44.0 148.041 15.0 161.046402 23.0 165.018005 16.0 179.056 119.0 183.026398 17.0 243.039597 19.0 279.109192 46.0 335.140015 56.0 341.080811 23.0 341.106812 999.0 363.088593 117.0 377.157013 24.0 379.139191 36.0 391.135712 12.0 423.085907 51.0 423.113586 126.0 423.151001 284.0 423.220612 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323967 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 97.9734 Da; putative annotation: N/A; putative formula: C4H3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323967 SCANS=2428 59.012199 23.0 71.012398 12.0 78.957497 180.0 79.955704 13.0 84.0439 96.0 87.007202 999.0 89.022598 29.0 96.952003 15.0 96.958397 91.0 96.967796 527.0 98.059402 36.0 100.038902 14.0 101.022697 51.0 102.054398 25.0 119.033302 52.0 124.0056 818.0 124.989899 62.0 125.008499 13.0 128.0336 114.0 139.982498 15.0 145.059998 25.0 146.044006 630.0 152.993896 301.0 154.926102 12.0 162.020996 25.0 166.015701 204.0 168.988693 25.0 170.0439 196.0 171.004303 16.0 188.053802 12.0 196.026398 29.0 198.999893 15.0 200.054596 116.0 218.008301 28.0 218.064697 168.0 218.084702 13.0 243.025604 26.0 243.964294 33.0 252.053604 56.0 257.111908 12.0 259.020813 216.0 260.077911 12.0 271.001801 19.0 285.975586 21.0 286.0578 210.0 290.086487 75.0 308.096497 449.0 309.088806 15.0 406.015015 63.0 406.0672 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323968 PEPMASS=1345.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 666.4006 Da; putative annotation: N/A; putative formula: C38H50N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323968 SCANS=2429 437.305603 14.0 455.315887 64.0 456.312195 11.0 499.303986 17.0 517.316528 262.0 518.320618 34.0 559.327026 53.0 679.369812 999.0 680.372986 142.0 1183.709106 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323969 PEPMASS=407.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0133:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323969 SCANS=2430 78.918503 64.0 80.916298 68.0 96.959602 25.0 107.050102 45.0 121.029503 149.0 125.097397 11.0 126.904404 11.0 127.112801 237.0 129.128693 15.0 134.037292 525.0 134.047806 16.0 135.045197 30.0 147.009003 37.0 152.995895 21.0 177.093307 13.0 205.159698 33.0 231.138 10.0 233.154495 72.0 277.144592 999.0 291.161896 10.0 316.753601 19.0 331.230194 12.0 335.002289 12.0 335.046204 20.0 339.202789 12.0 345.282593 14.0 363.08139 12.0 363.256592 13.0 363.292786 38.0 370.977814 54.0 375.2146 12.0 389.270386 19.0 407.076813 16.0 407.239502 93.0 407.281097 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323970 PEPMASS=543.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one (delta mass: 272.0636 Da; putative annotation: N/A; putative formula: C12H17O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_BA9_01_3251:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323970 SCANS=2431 109.031403 72.0 159.041199 29.0 161.020004 15.0 183.084702 43.0 209.060303 30.0 225.056396 15.0 227.071701 140.0 271.062012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323971 PEPMASS=999.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 500.0889 Da; putative annotation: N/A; putative formula: C23H20N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323971 SCANS=2432 291.032013 160.0 292.036987 80.0 293.042206 24.0 295.022797 16.0 296.032104 29.0 308.037109 15.0 319.024811 185.0 324.028503 10.0 336.0289 215.0 337.035706 161.0 499.088715 999.0 500.092499 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323972 PEPMASS=1011.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 506.1025 Da; putative annotation: N/A; putative formula: C21H23N4O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_3168:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323972 SCANS=2433 151.003006 48.0 179.000793 17.0 243.028 40.0 255.031006 51.0 271.026215 113.0 272.035797 25.0 300.028015 999.0 301.035187 387.0 302.0401 34.0 463.082306 21.0 464.084412 11.0 505.097992 946.0 506.101593 157.0 507.11319 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323973 PEPMASS=691.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 346.1345 Da; putative annotation: N/A; putative formula: C20H19N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3062:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323973 SCANS=2434 109.028 18.0 121.029297 61.0 165.054306 235.0 179.070801 89.0 223.096497 42.0 345.134003 999.0 346.135986 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323974 PEPMASS=250.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 97.9283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323974 SCANS=2435 57.033401 12.0 59.012501 37.0 71.012604 19.0 79.956001 188.0 80.963799 41.0 84.007896 12.0 93.033096 12.0 96.958504 41.0 99.9245 16.0 100.932297 12.0 106.979599 14.0 108.031601 46.0 111.043701 11.0 112.038803 13.0 113.005402 20.0 115.919403 19.0 116.927399 20.0 117.054802 16.0 118.923103 17.0 118.940697 20.0 122.036003 71.0 123.0448 10.0 123.055199 46.0 124.006104 55.0 135.044006 119.0 136.047394 11.0 139.013702 21.0 151.025299 11.0 151.050201 12.0 152.070602 999.0 153.074097 87.0 162.018295 15.0 163.038696 15.0 179.034195 174.0 180.037292 19.0 214.9142 21.0 216.989899 14.0 232.028397 170.0 233.031494 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323975 PEPMASS=521.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 328.2031 Da; putative annotation: N/A; putative formula: C15H29N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:5539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323975 SCANS=2436 59.013599 76.0 71.013702 78.0 72.992996 193.0 73.029503 32.0 85.029297 43.0 87.008499 12.0 89.024399 113.0 92.063698 12.0 95.013496 12.0 96.959999 55.0 99.045303 29.0 100.040298 13.0 101.024399 72.0 103.003601 150.0 113.024498 234.0 127.051102 22.0 129.019699 32.0 131.035004 111.0 133.014099 32.0 143.046005 12.0 144.030304 15.0 157.014603 45.0 163.024902 22.0 171.041199 130.0 175.025101 48.0 193.035294 999.0 231.050995 16.0 245.065796 11.0 246.075699 14.0 260.053894 13.0 286.603394 13.0 287.612488 13.0 288.620514 27.0 295.608704 10.0 296.617004 55.0 423.147705 22.0 441.160797 83.0 441.220001 10.0 447.23819 10.0 453.238403 17.0 491.225098 10.0 503.222809 18.0 521.238281 175.0 521.350891 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323976 PEPMASS=571.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 263.0993 Da; putative annotation: N/A; putative formula: C14H19NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323976 SCANS=2437 50.2351 28.0 50.2374 37.0 53.079102 32.0 54.448799 27.0 55.511902 27.0 56.322498 29.0 87.003601 69.0 87.008698 999.0 98.060997 42.0 101.0243 49.0 104.313499 32.0 119.035301 143.0 153.623703 39.0 170.045502 224.0 199.8396 41.0 224.5672 41.0 281.410095 37.0 308.100311 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323977 PEPMASS=384.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid (delta mass: 146.9915 Da; putative annotation: N/A; putative formula: C2HN3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_90.POOL.5:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323977 SCANS=2438 59.012299 13.0 74.025703 13.0 79.956596 199.0 89.022903 19.0 106.9786 21.0 117.056702 22.0 119.037804 17.0 123.6325 22.0 124.0065 345.0 136.008102 10.0 142.062607 11.0 160.093903 11.0 193.067703 25.0 203.084503 45.0 204.0867 64.0 207.078506 13.0 207.104507 26.0 235.076508 10.0 236.349197 27.0 237.092499 999.0 238.423996 16.0 253.988403 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323978 PEPMASS=803.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-methoxyglucobrassicin (delta mass: 326.0677 Da; putative annotation: N/A; putative formula: C14H19N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323978 SCANS=2439 59.012901 19.0 71.012901 11.0 74.990196 260.0 79.956398 175.0 85.028603 17.0 95.9515 746.0 96.959099 999.0 138.969803 11.0 195.033401 17.0 259.014008 17.0 477.065308 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323979 PEPMASS=497.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 156.0903 Da; putative annotation: N/A; putative formula: C7H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323979 SCANS=2440 58.9175 19.0 59.012901 137.0 66.8172 21.0 71.012901 133.0 89.023499 334.0 101.023598 113.0 109.562897 27.0 113.023201 105.0 114.055099 156.0 119.034103 142.0 143.033905 67.0 155.081802 999.0 161.044495 80.0 162.241898 24.0 165.387604 23.0 179.055298 246.0 185.696304 22.0 292.631989 22.0 341.108307 853.0 369.451111 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323980 PEPMASS=549.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 44.0235 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323980 SCANS=2441 85.028503 10.0 112.984596 26.0 151.002808 33.0 167.033798 10.0 178.997696 31.0 255.029007 51.0 271.024689 70.0 273.076385 59.0 300.027191 999.0 301.035004 360.0 341.050812 14.0 435.12851 12.0 463.087494 32.0 505.098602 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323981 PEPMASS=499.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 320.2349 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:7157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323981 SCANS=2442 54.353802 92.0 55.695599 127.0 59.012798 707.0 66.666199 96.0 67.830101 114.0 70.2584 122.0 71.012901 394.0 73.325996 94.0 77.690804 102.0 83.242996 127.0 89.023399 751.0 92.884598 101.0 92.943802 102.0 96.177498 112.0 98.832001 99.0 101.0233 337.0 106.0327 112.0 113.023003 129.0 119.033897 378.0 121.688103 96.0 131.294601 112.0 175.044403 112.0 202.991302 125.0 206.737198 109.0 319.2276 999.0 342.490997 116.0 415.660004 115.0 434.520599 135.0 499.290985 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323982 PEPMASS=591.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 287.0862 Da; putative annotation: N/A; putative formula: C19H14NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:4998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323982 SCANS=2443 50.185299 14.0 59.588902 15.0 63.115601 15.0 65.457397 17.0 67.028801 28.0 70.886101 18.0 99.938004 17.0 110.034698 999.0 110.067703 18.0 131.653198 18.0 210.666306 18.0 304.034607 670.0 591.120605 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323983 PEPMASS=405.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323983 SCANS=2444 126.091103 27.0 130.0858 63.0 161.096497 25.0 163.111694 999.0 165.127594 17.0 191.107101 23.0 240.989197 31.0 260.995605 20.0 276.196686 112.0 281.002106 16.0 320.186707 861.0 405.164215 280.0 405.213013 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323984 PEPMASS=467.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_CID30_170918 (delta mass: 166.0375 Da; putative annotation: N/A; putative formula: C7H6N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323984 SCANS=2445 95.013901 21.0 107.013901 16.0 108.021698 69.0 109.029602 58.0 121.029602 16.0 123.008904 70.0 124.016602 21.0 125.024498 149.0 145.029602 30.0 147.045197 18.0 152.011505 276.0 153.019394 309.0 157.029495 15.0 161.024506 21.0 163.039993 17.0 169.014297 102.0 173.024506 33.0 175.0401 25.0 185.024399 38.0 189.019394 20.0 191.035004 24.0 201.019394 60.0 202.078796 64.0 202.095993 15.0 203.035004 46.0 213.019501 14.0 217.014206 26.0 226.998703 14.0 229.014297 121.0 231.029999 37.0 245.009293 43.0 247.024902 25.0 249.040497 14.0 257.009186 79.0 258.016602 22.0 259.06131 217.0 273.004211 20.0 275.019897 101.0 283.99649 42.0 297.06189 22.0 299.991302 47.0 300.999115 689.0 302.002594 40.0 382.026093 19.0 391.031006 33.0 421.114197 28.0 453.039093 25.0 458.031189 76.0 458.533112 20.0 467.036285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323985 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.1206 Da; putative annotation: N/A; putative formula: C14H25N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D3:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323985 SCANS=2446 56.223598 72.0 56.571701 70.0 59.013199 785.0 60.429401 69.0 61.571098 88.0 69.547997 70.0 71.013199 543.0 71.282097 90.0 72.612701 80.0 85.028503 102.0 89.024101 999.0 91.9179 151.0 101.024399 360.0 113.024399 296.0 119.035103 461.0 131.035004 133.0 137.024094 150.0 149.060806 714.0 153.056 117.0 160.513596 83.0 164.047501 158.0 167.035004 338.0 167.071106 97.0 179.0569 211.0 181.014603 189.0 182.022797 145.0 182.058197 172.0 197.045898 671.0 197.082397 378.0 212.069107 177.0 227.092804 301.0 290.369293 92.0 295.584595 91.0 311.077301 390.0 324.389496 90.0 341.088593 495.0 539.174805 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323986 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 20.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:10405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323986 SCANS=2447 72.990799 36.0 83.047997 12.0 111.088699 13.0 116.049797 32.0 117.035004 23.0 128.050095 94.0 128.991501 14.0 128.9991 17.0 129.054504 14.0 130.064606 39.0 130.085495 48.0 137.068802 27.0 142.065704 73.0 143.065598 20.0 144.044403 51.0 147.002396 10.0 148.031403 10.0 148.053802 21.0 157.057693 27.0 157.134598 32.0 158.059998 348.0 159.060196 27.0 160.075195 11.0 162.092407 16.0 166.997299 16.0 167.149704 22.0 174.062195 22.0 180.070297 60.0 186.057907 188.0 187.057495 20.0 187.073196 12.0 192.101105 12.0 196.016602 18.0 200.989197 45.0 201.112503 37.0 203.414902 46.0 204.065399 999.0 205.072906 129.0 206.078903 18.0 207.035797 12.0 211.045593 31.0 212.076797 133.0 213.084305 19.0 215.068893 12.0 216.026703 12.0 217.114105 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323987 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 222.163 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323987 SCANS=2448 57.034302 28.0 59.013699 317.0 71.013901 243.0 72.993202 350.0 73.029503 76.0 75.008797 172.0 85.029602 268.0 87.008797 142.0 89.024498 100.0 95.014 56.0 99.008904 50.0 101.024498 108.0 103.003799 94.0 111.008598 21.0 112.985901 29.0 113.024597 490.0 114.027802 11.0 115.0037 34.0 116.011703 54.0 129.019699 41.0 131.035202 56.0 133.014496 61.0 157.014694 36.0 163.025299 22.0 175.025406 72.0 177.165497 11.0 191.020004 11.0 193.035797 238.0 223.096603 10.0 239.165802 128.0 240.168594 11.0 271.0 11.0 347.243805 24.0 369.226501 43.0 415.198303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323988 PEPMASS=381.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl- (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:3591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323988 SCANS=2449 57.032902 11.0 59.012199 11.0 141.090897 96.0 141.127197 19.0 153.091003 59.0 155.143097 82.0 157.085907 183.0 171.1017 77.0 171.138 29.0 179.0681 136.0 187.096802 32.0 277.217194 62.0 295.227692 70.0 313.238495 999.0 381.225708 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323989 PEPMASS=239.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323989 SCANS=2450 71.048798 50.0 99.080101 83.0 102.9552 18.0 125.0961 35.0 127.111603 300.0 153.091202 58.0 158.924194 15.0 171.101807 999.0 238.891602 42.0 239.090195 50.0 239.165695 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323990 PEPMASS=283.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homononactinic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323990 SCANS=2451 57.032501 161.0 57.035599 11.0 69.032997 26.0 71.048599 202.0 71.0522 11.0 83.048798 22.0 93.068901 19.0 95.085098 47.0 97.025597 22.0 97.064301 38.0 101.058601 18.0 111.080101 116.0 135.115997 13.0 152.977005 17.0 171.138107 408.0 215.128403 999.0 235.095505 14.0 237.111099 31.0 283.116699 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323991 PEPMASS=533.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323991 SCANS=2452 51.6931 13.0 51.695801 38.0 57.0331 46.0 59.012199 26.0 71.012299 45.0 72.991501 20.0 75.002899 15.0 75.007202 318.0 83.012001 10.0 85.028 293.0 87.007202 15.0 91.792 11.0 95.012199 40.0 99.007301 20.0 113.022903 179.0 117.017799 10.0 129.0177 11.0 130.997299 11.0 447.236206 16.0 465.249115 999.0 533.236023 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323992 PEPMASS=622.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 413.1103 Da; putative annotation: N/A; putative formula: C13H23N3O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12e:scan:6259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323992 SCANS=2453 57.032902 18.0 59.012001 13.0 71.0121 11.0 85.027802 282.0 92.188103 18.0 92.193298 12.0 96.958397 122.0 129.017807 43.0 133.012604 25.0 147.028198 22.0 179.033707 15.0 191.018494 254.0 206.080902 12.0 209.029297 999.0 304.023102 11.0 418.212585 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323993 PEPMASS=1012.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 246.0052 Da; putative annotation: N/A; putative formula: C8H11N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:10420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323993 SCANS=2454 78.957397 59.0 140.009995 71.0 141.015106 254.0 196.036407 54.0 205.193802 18.0 259.241394 81.0 283.262085 581.0 284.2659 18.0 303.230713 999.0 304.234314 46.0 462.297699 14.0 480.306213 67.0 766.534485 418.0 767.538025 42.0 848.536926 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323994 PEPMASS=930.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 164.0008 Da; putative annotation: N/A; putative formula: C10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:10547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323994 SCANS=2455 78.957497 77.0 121.027702 38.0 121.999496 12.0 140.009796 82.0 141.014999 65.0 152.9944 13.0 196.035995 63.0 205.193405 19.0 259.241608 69.0 283.261993 590.0 284.265289 21.0 303.230713 999.0 304.234589 39.0 462.295013 10.0 480.305786 57.0 766.534912 330.0 767.538391 35.0 848.536926 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323995 PEPMASS=619.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 278.2238 Da; putative annotation: N/A; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:12611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323995 SCANS=2456 50.323399 131.0 51.2752 146.0 52.714199 127.0 53.073898 115.0 54.5504 128.0 59.012901 626.0 67.447502 169.0 70.276901 148.0 71.0131 475.0 81.947998 126.0 84.530197 130.0 85.676201 140.0 85.970398 144.0 87.945801 161.0 89.023903 837.0 91.014603 138.0 91.588699 131.0 91.911301 139.0 91.914001 445.0 101.024101 381.0 111.319603 132.0 112.985397 374.0 113.024002 262.0 117.8349 134.0 119.035004 423.0 137.843994 177.0 141.987 144.0 169.015594 196.0 170.2397 163.0 189.395996 144.0 195.139008 256.0 257.749207 165.0 266.161407 168.0 277.216797 174.0 295.2276 999.0 341.109009 173.0 493.408203 165.0 598.175903 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323996 PEPMASS=803.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vaccinoside (delta mass: 268.0657 Da; putative annotation: N/A; putative formula: C9H21N2O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8313:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323996 SCANS=2457 113.023598 14.0 119.030098 20.0 119.0494 31.0 145.027695 17.0 147.044296 111.0 148.048492 23.0 163.038895 449.0 164.038803 19.0 165.052795 56.0 179.058304 10.0 191.0345 211.0 267.104614 13.0 311.094513 41.0 329.101593 32.0 371.096893 61.0 373.090912 43.0 491.145691 15.0 535.145874 999.0 536.148499 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323997 PEPMASS=839.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 534.2183 Da; putative annotation: N/A; putative formula: C22H38N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323997 SCANS=2458 133.030594 25.0 161.022507 98.0 162.032501 29.0 163.038696 133.0 180.0634 12.0 189.019302 542.0 194.025101 21.0 206.027802 13.0 207.029297 13.0 277.108307 33.0 305.105194 999.0 306.108002 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323998 PEPMASS=448.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 105.0424 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_c_10Add_TP2_1_R2:scan:5071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323998 SCANS=2459 57.677299 21.0 59.012798 176.0 68.995201 25.0 71.012802 135.0 72.008003 63.0 74.023804 38.0 74.394501 22.0 89.023399 557.0 101.023499 217.0 104.034203 959.0 105.018204 469.0 105.025803 37.0 112.984299 107.0 113.023399 139.0 115.141403 25.0 119.033699 296.0 131.034195 31.0 143.034195 48.0 146.411194 21.0 149.044403 38.0 161.045197 75.0 179.055298 447.0 180.0578 25.0 261.117889 33.0 287.577301 23.0 331.48819 24.0 343.124115 999.0 344.128387 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017323999 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 312.1362 Da; putative annotation: N/A; putative formula: C19H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017323999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017323999 SCANS=2460 59.010399 13.0 59.013199 221.0 71.009697 10.0 71.013298 163.0 83.049698 26.0 85.028999 16.0 89.0242 293.0 101.024399 110.0 113.024696 88.0 119.035202 92.0 119.050301 149.0 135.045395 31.0 143.034698 17.0 145.065903 55.0 147.045502 14.0 161.060898 999.0 179.056198 35.0 186.068604 13.0 187.076706 32.0 189.0923 34.0 191.071594 87.0 293.118103 26.0 311.128906 234.0 327.124908 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324000 PEPMASS=249.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03218:scan:5710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324000 SCANS=2461 57.0341 18.0 59.013302 26.0 79.9571 75.0 83.050003 19.0 93.034599 49.0 96.9599 12.0 109.065697 13.0 112.985603 137.0 121.029404 11.0 149.060394 11.0 149.097107 13.0 161.035599 12.0 161.042892 10.0 161.060501 24.0 161.097107 35.0 163.076508 10.0 163.113205 10.0 169.065796 999.0 175.112701 16.0 177.092102 45.0 177.128204 17.0 179.107803 12.0 187.076294 21.0 187.112793 60.0 191.107803 25.0 203.107895 12.0 205.050507 28.0 205.069595 34.0 205.087006 103.0 205.113297 13.0 205.123199 133.0 205.149597 11.0 205.159607 105.0 221.027695 11.0 221.045303 29.0 221.117294 11.0 231.102402 19.0 231.138596 11.0 249.022202 190.0 249.032593 224.0 249.077194 122.0 249.092896 19.0 249.113403 167.0 249.149597 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324001 PEPMASS=682.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 341.8111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324001 SCANS=2462 59.012402 89.0 71.012398 27.0 89.022903 82.0 94.923698 15.0 101.023102 24.0 113.0233 23.0 115.038696 16.0 119.033501 38.0 143.034302 17.0 161.044907 32.0 179.055695 173.0 279.231995 12.0 281.247711 27.0 282.252899 22.0 283.265411 15.0 341.108307 999.0 593.119812 22.0 632.482117 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324002 PEPMASS=171.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G7_16:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324002 SCANS=2463 59.012901 221.0 71.013 222.0 73.028702 48.0 85.0289 23.0 89.023903 211.0 101.024101 101.0 113.0243 14.0 119.034798 21.0 131.034698 19.0 132.996002 64.0 149.045303 12.0 151.007401 12.0 151.060898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324003 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:2857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324003 SCANS=2464 43.019001 78.0 44.9963 314.0 58.002602 67.0 58.8372 67.0 59.010899 999.0 60.329899 67.0 61.025002 67.0 61.276699 67.0 61.985001 157.0 71.010498 551.0 72.987602 78.0 77.672096 67.0 83.008698 67.0 85.032402 78.0 87.009697 78.0 89.023003 838.0 100.019997 67.0 101.0233 235.0 103.037598 67.0 105.985703 67.0 111.022697 67.0 113.021797 314.0 119.0326 392.0 125.027901 78.0 131.038406 78.0 139.034897 67.0 143.030396 67.0 149.0439 67.0 161.044296 314.0 166.058594 67.0 169.859695 67.0 171.032196 67.0 174.011505 67.0 179.052902 314.0 190.467407 78.0 191.306198 67.0 192.985397 67.0 195.111496 67.0 209.151703 78.0 216.971207 67.0 221.068497 157.0 224.611893 67.0 226.926193 67.0 236.099304 67.0 252.988403 67.0 253.089005 67.0 268.905304 67.0 270.930206 67.0 325.178711 67.0 336.878906 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324004 PEPMASS=415.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 74.0023 Da; putative annotation: N/A; putative formula: C3H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:5816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324004 SCANS=2465 44.9949 24.0 57.842899 21.0 58.004398 49.0 59.010601 406.0 60.238998 21.0 61.988098 49.0 71.009201 188.0 72.989899 389.0 85.024803 73.0 87.0112 24.0 88.750298 21.0 89.019203 999.0 89.630203 21.0 90.5186 21.0 90.900002 21.0 92.926498 21.0 95.009499 21.0 97.029701 24.0 100.713203 21.0 101.019501 248.0 104.029099 24.0 107.037903 24.0 113.0196 98.0 115.038002 24.0 115.540497 24.0 119.030403 408.0 125.022598 49.0 131.023499 49.0 143.025101 73.0 149.043701 73.0 155.021805 24.0 157.042404 24.0 161.048004 189.0 175.058899 24.0 179.0495 409.0 180.542007 24.0 193.070007 49.0 221.069702 49.0 270.937195 24.0 295.090088 24.0 323.087189 24.0 327.1138 21.0 329.076385 21.0 343.068207 21.0 347.104401 21.0 353.012787 24.0 354.101501 24.0 355.115112 597.0 357.125488 21.0 369.079803 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324005 PEPMASS=855.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 514.148 Da; putative annotation: N/A; putative formula: C29H27N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324005 SCANS=2466 59.012501 782.0 71.012398 693.0 85.028297 257.0 87.0075 100.0 89.023003 837.0 99.007698 108.0 101.0233 403.0 104.682297 92.0 113.0233 999.0 119.033897 304.0 125.023499 298.0 131.033295 91.0 137.023605 124.0 141.036301 114.0 143.034302 129.0 145.871902 92.0 159.029602 101.0 161.044601 228.0 165.083893 105.0 173.297195 92.0 179.055603 160.0 207.253906 106.0 210.295807 109.0 221.066895 242.0 323.098999 311.0 369.098511 382.0 405.716888 100.0 485.148712 153.0 648.204407 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324006 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC1:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324006 SCANS=2467 50.6632 13.0 59.012199 217.0 70.325401 13.0 71.012199 246.0 72.491798 18.0 89.022797 468.0 91.904297 42.0 92.926399 22.0 94.3368 18.0 94.923798 24.0 96.921097 16.0 101.022797 138.0 102.9552 85.0 104.9524 115.0 112.983902 74.0 113.023003 120.0 113.240601 18.0 119.0336 229.0 131.033401 29.0 161.044495 82.0 179.055496 192.0 185.124695 18.0 203.740997 21.0 204.943604 23.0 245.274902 20.0 341.109009 999.0 341.997986 132.0 342.111786 35.0 409.09671 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324007 PEPMASS=635.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Datiscin (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060098:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324007 SCANS=2468 229.0504 20.0 255.029495 14.0 257.045288 33.0 267.029297 11.0 284.032196 48.0 285.040192 999.0 286.04361 21.0 327.050415 44.0 447.092712 21.0 482.117188 31.0 526.000183 27.0 526.053894 16.0 557.130005 23.0 575.14032 194.0 593.150879 834.0 594.153687 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324008 PEPMASS=629.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 35.9894 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324008 SCANS=2469 148.954407 96.0 299.172607 110.0 318.435608 178.0 461.217712 341.0 593.260315 999.0 593.321777 70.0 594.26532 57.0 629.236877 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324009 PEPMASS=403.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324009 SCANS=2470 83.012299 31.0 98.0233 16.0 140.033997 177.0 154.064804 92.0 167.059799 15.0 168.063904 12.0 180.065399 143.0 228.989502 10.0 278.986511 36.0 298.993988 17.0 315.134888 13.0 335.140289 999.0 335.181885 17.0 403.1297 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324010 PEPMASS=659.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 484.3223 Da; putative annotation: N/A; putative formula: C27H48O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:4522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324010 SCANS=2471 53.7029 11.0 59.012299 23.0 61.986599 10.0 71.012398 78.0 72.9916 182.0 85.028 154.0 89.023102 55.0 92.657097 15.0 92.662102 21.0 95.012497 36.0 101.023201 17.0 103.002602 16.0 112.936203 21.0 113.023201 999.0 113.029404 16.0 115.002197 23.0 131.033997 48.0 133.013199 164.0 157.013901 24.0 175.024307 276.0 175.038406 15.0 232.925995 12.0 473.871002 12.0 483.313812 409.0 658.804382 11.0 659.336792 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324011 PEPMASS=323.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.0405 Da; putative annotation: N/A; putative formula: C10H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324011 SCANS=2472 59.012402 938.0 71.012299 582.0 72.9916 49.0 75.007301 150.0 78.957298 425.0 85.028099 188.0 87.007103 93.0 89.022903 999.0 96.967499 228.0 99.0438 171.0 101.022697 323.0 111.018799 51.0 113.022697 444.0 119.033302 396.0 120.152397 46.0 124.0383 59.0 125.022598 93.0 129.606796 52.0 143.033295 74.0 145.096497 96.0 146.689102 50.0 153.026794 97.0 161.044296 117.0 179.054199 317.0 211.000397 110.0 221.091507 88.0 222.257599 59.0 224.3022 54.0 240.982697 69.0 244.877502 68.0 262.890106 81.0 263.075195 972.0 263.101807 100.0 264.095306 166.0 265.117889 98.0 280.022308 64.0 288.095215 155.0 289.077515 56.0 304.848389 86.0 306.105408 190.0 307.089813 454.0 323.031708 168.0 323.09259 110.0 323.161804 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324012 PEPMASS=687.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 508.2115 Da; putative annotation: N/A; putative formula: C17H36N2O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C12:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324012 SCANS=2473 59.013199 442.0 71.013496 479.0 85.3834 193.0 87.056602 217.0 89.023903 999.0 90.306801 211.0 101.024101 314.0 101.261299 210.0 102.932899 312.0 113.024399 226.0 113.678596 194.0 133.478104 235.0 179.056107 441.0 223.264297 214.0 261.928986 183.0 263.596985 191.0 264.104187 226.0 271.9487 187.0 341.140198 461.0 556.566101 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324013 PEPMASS=288.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-formyl-1H-indole-2-carboxylate (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060045:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324013 SCANS=2474 173.060501 33.0 186.055695 11.0 188.071701 11.0 199.039703 14.0 215.071198 14.0 216.066299 999.0 217.069702 84.0 258.076691 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324014 PEPMASS=154.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 17.0266 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324014 SCANS=2475 84.045601 31.0 109.029602 13.0 110.061203 21.0 136.040497 39.0 137.024506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324015 PEPMASS=217.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:4302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324015 SCANS=2476 59.012199 121.0 71.012001 17.0 72.991302 11.0 75.007103 210.0 89.022797 51.0 117.018303 11.0 135.028503 999.0 174.991302 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324016 PEPMASS=858.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-2_Neg_high:scan:6794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324016 SCANS=2477 140.009506 40.0 140.010406 53.0 140.011307 42.0 196.035599 41.0 196.037003 42.0 229.192001 43.0 229.193802 67.0 229.195694 67.0 229.197601 42.0 283.232208 34.0 283.234711 105.0 283.237305 230.0 283.239899 371.0 283.242401 407.0 283.244995 292.0 283.247498 155.0 283.250092 58.0 283.252686 51.0 283.255188 154.0 283.257812 397.0 283.260315 664.0 283.262909 804.0 283.265503 583.0 283.268005 323.0 283.270599 99.0 327.218811 55.0 327.221893 199.0 327.225098 509.0 327.228302 844.0 327.231506 999.0 327.234589 719.0 327.237793 398.0 327.240997 123.0 327.244202 31.0 462.293213 32.0 462.298615 32.0 480.292114 54.0 480.297699 114.0 480.303406 179.0 480.30899 184.0 480.314697 120.0 480.320312 59.0 790.493896 42.0 790.505798 147.0 790.517822 294.0 790.529724 446.0 790.541626 431.0 790.553589 274.0 790.565491 128.0 790.577393 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324017 PEPMASS=729.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 550.2071 Da; putative annotation: N/A; putative formula: C29H34N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324017 SCANS=2478 56.213402 77.0 57.0331 122.0 59.012402 670.0 71.012497 519.0 72.9916 121.0 89.023102 999.0 101.023102 455.0 113.023102 217.0 119.033699 501.0 161.044998 174.0 171.065308 463.0 179.055298 451.0 187.513 124.0 189.076294 386.0 197.018997 108.0 211.098404 305.0 237.892303 106.0 326.118591 160.0 341.140411 395.0 639.558594 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324018 PEPMASS=432.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 126.0318 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_1:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324018 SCANS=2479 56.462799 26.0 60.055901 29.0 72.939598 42.0 74.023399 118.0 86.022903 80.0 99.054604 45.0 116.691498 32.0 128.034393 656.0 143.044403 999.0 144.552597 30.0 145.059998 42.0 146.044296 86.0 153.065994 59.0 160.005997 412.0 166.096802 57.0 167.044998 62.0 177.032394 147.0 179.044907 294.0 184.108307 35.0 185.054993 58.0 197.055695 47.0 210.088699 374.0 224.994003 31.0 242.077698 70.0 254.077393 504.0 272.087189 581.0 288.066406 114.0 294.018799 32.0 306.078003 721.0 348.552704 38.0 357.088196 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324019 PEPMASS=504.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 294.1295 Da; putative annotation: N/A; putative formula: C16H22O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324019 SCANS=2480 94.9785 31.0 122.035599 18.0 153.065308 119.0 164.070007 123.0 192.104599 848.0 201.030502 45.0 210.087601 58.0 210.114304 999.0 233.102997 343.0 254.060303 128.0 254.102798 77.0 281.089691 269.0 293.148285 27.0 293.178406 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324020 PEPMASS=387.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E2 CollisionEnergy:102040 (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324020 SCANS=2481 57.034302 38.0 59.013699 71.0 69.034798 13.0 79.957497 111.0 80.965202 87.0 83.0504 12.0 95.050201 38.0 96.959999 13.0 106.042397 12.0 107.0504 42.0 109.066002 87.0 111.081802 12.0 113.097397 95.0 121.065804 52.0 123.082001 27.0 125.097298 46.0 135.082001 46.0 137.097305 13.0 158.074493 11.0 159.082199 15.0 161.097595 12.0 163.113205 40.0 171.102707 42.0 173.098099 26.0 174.105392 26.0 175.113205 97.0 187.0979 48.0 187.113205 28.0 188.121002 14.0 189.128906 418.0 191.145004 27.0 193.1241 27.0 197.118698 30.0 203.144608 26.0 204.115799 15.0 216.990295 29.0 217.160202 43.0 233.118805 204.0 235.134598 74.0 253.196701 14.0 269.190491 28.0 271.207001 924.0 291.196594 15.0 315.197296 999.0 329.232697 35.0 333.207886 748.0 351.218689 242.0 387.152008 27.0 387.196686 25.0 387.239594 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324021 PEPMASS=341.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 162.2497 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E9_NEG:scan:5978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324021 SCANS=2482 54.493301 21.0 58.997898 22.0 59.009602 50.0 59.012501 999.0 60.261501 22.0 61.574001 26.0 63.0089 21.0 70.530098 19.0 71.012497 565.0 73.028099 28.0 79.5494 25.0 83.012398 36.0 85.028198 82.0 87.007301 52.0 89.023102 486.0 95.013 41.0 101.023102 272.0 102.6147 22.0 113.023102 193.0 119.0336 206.0 128.085495 21.0 143.033798 68.0 149.043793 25.0 161.044403 90.0 179.054901 292.0 183.0112 40.0 184.014206 45.0 185.006607 101.0 222.497299 20.0 265.255798 43.0 283.239502 15.0 283.264008 838.0 283.29541 47.0 327.253906 32.0 327.7789 24.0 330.558685 22.0 341.109192 599.0 341.201202 263.0 341.306091 537.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324022 PEPMASS=517.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 338.1084 Da; putative annotation: N/A; putative formula: C11H22N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run284:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324022 SCANS=2483 67.286301 10.0 73.597702 11.0 95.050102 22.0 100.590302 10.0 121.029701 32.0 123.045097 36.0 134.037598 64.0 135.045197 999.0 160.016907 58.0 165.026398 11.0 175.039597 49.0 179.034897 419.0 235.998795 11.0 243.6017 12.0 265.139191 12.0 283.047485 12.0 337.092712 167.0 341.087402 35.0 381.222504 12.0 473.145111 37.0 504.954803 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324023 PEPMASS=283.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 108.0578 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person30_RBC_elder_NEG:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324023 SCANS=2484 85.028 17.0 85.028603 64.0 85.029198 131.0 85.0298 180.0 85.030403 174.0 85.030998 116.0 85.031601 47.0 95.012398 26.0 95.0131 74.0 95.013802 122.0 95.014503 137.0 95.015198 107.0 95.0159 56.0 95.016602 15.0 99.007797 13.0 99.008499 21.0 99.0093 22.0 99.010002 16.0 103.003197 14.0 103.003998 19.0 103.004799 16.0 107.050201 11.0 107.051003 12.0 109.908501 17.0 109.909401 29.0 109.910301 34.0 109.911102 27.0 109.912003 14.0 113.021698 96.0 113.022598 365.0 113.023499 740.0 113.024498 999.0 113.025398 949.0 113.026299 626.0 113.027199 258.0 113.028099 39.0 175.019302 52.0 175.020996 169.0 175.022797 311.0 175.024506 387.0 175.026306 337.0 175.028 199.0 175.0298 68.0 197.230301 17.0 197.232407 37.0 197.234497 52.0 197.236603 51.0 197.238602 34.0 197.240707 13.0 227.899506 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324024 PEPMASS=582.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 370.1827 Da; putative annotation: N/A; putative formula: C19H32O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:5-2:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324024 SCANS=2485 58.3699 18.0 73.259697 22.0 79.957497 241.0 80.965401 195.0 83.599297 21.0 90.244102 21.0 90.805603 24.0 96.960297 37.0 101.536797 24.0 131.339005 21.0 132.045593 86.0 154.944504 25.0 165.0681 21.0 210.304306 32.0 210.322495 27.0 210.664795 20.0 212.002594 999.0 213.007004 21.0 234.825897 22.0 369.174408 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324025 PEPMASS=397.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324025 SCANS=2486 51.7019 10.0 55.785999 11.0 58.8564 11.0 60.054901 50.0 60.057899 16.0 67.059799 10.0 72.055496 12.0 75.007004 22.0 76.971298 10.0 93.282402 10.0 101.022903 22.0 106.461098 12.0 119.033699 127.0 138.295898 11.0 143.914993 11.0 148.109695 12.0 155.106903 20.0 156.797104 11.0 171.101501 45.0 183.101898 109.0 183.138397 25.0 195.138199 44.0 221.404907 12.0 277.216888 110.0 295.227997 999.0 315.725189 10.0 356.976898 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324026 PEPMASS=1213.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 618.2814 Da; putative annotation: N/A; putative formula: C33H34N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324026 SCANS=2487 152.990906 74.0 152.992706 163.0 152.994507 258.0 152.996307 272.0 152.998093 181.0 152.999893 91.0 153.001694 26.0 241.003204 74.0 241.006805 148.0 241.0103 224.0 241.013901 214.0 241.017395 136.0 241.020996 62.0 279.219208 58.0 279.223694 179.0 279.228088 310.0 279.232513 409.0 279.236908 324.0 279.241394 191.0 279.245789 66.0 280.230988 27.0 280.235413 37.0 280.239899 32.0 315.034088 41.0 315.039398 99.0 315.044708 162.0 315.049988 186.0 315.055298 130.0 315.060608 70.0 415.206909 33.0 415.214996 63.0 415.222992 92.0 415.230988 83.0 415.239014 51.0 595.223083 22.0 595.236877 62.0 595.250671 220.0 595.264404 533.0 595.278198 872.0 595.291992 999.0 595.305725 703.0 595.319519 380.0 595.333313 116.0 595.346985 34.0 596.257385 39.0 596.271179 81.0 596.284973 126.0 596.298828 128.0 596.312622 83.0 596.326477 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324027 PEPMASS=681.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 340.1314 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324027 SCANS=2488 56.948002 39.0 59.012402 631.0 60.2393 42.0 71.012398 663.0 73.028 80.0 79.499298 58.0 85.028 94.0 89.022903 999.0 89.990303 43.0 93.579201 45.0 95.012398 77.0 96.968102 58.0 97.028397 67.0 101.023003 687.0 112.049797 52.0 113.023102 467.0 117.436798 60.0 119.0336 383.0 125.023003 273.0 131.033798 163.0 135.639893 55.0 136.0159 62.0 143.033997 124.0 151.038895 603.0 156.115494 62.0 161.044403 241.0 166.469696 55.0 175.096207 119.0 179.055298 136.0 221.065704 242.0 263.076813 70.0 284.148407 75.0 306.456604 60.0 323.099396 139.0 357.13501 518.0 388.479401 62.0 452.389404 55.0 457.083496 246.0 488.103302 91.0 635.166687 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324028 PEPMASS=419.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 240.0634 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324028 SCANS=2489 56.971401 81.0 59.012501 999.0 66.424004 77.0 67.948097 69.0 68.996696 383.0 69.459999 534.0 71.012398 535.0 71.849297 74.0 73.028 109.0 83.598801 74.0 86.7248 74.0 89.023003 384.0 93.033501 152.0 95.049004 95.0 96.777496 164.0 101.023003 274.0 110.285103 86.0 113.022797 150.0 119.033401 178.0 137.022598 148.0 137.058899 365.0 144.919006 86.0 153.054092 197.0 167.248199 88.0 195.065399 649.0 239.054794 129.0 242.933899 80.0 255.087097 176.0 257.067596 428.0 322.500305 91.0 326.289886 105.0 389.111694 95.0 404.126007 117.0 419.145111 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324029 PEPMASS=785.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rutin - 40.0 eV (delta mass: 176.1025 Da; putative annotation: N/A; putative formula: C12H16O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324029 SCANS=2490 121.029404 11.0 151.004196 116.0 163.004593 21.0 178.998505 75.0 243.031006 27.0 255.029205 138.0 271.026794 255.0 283.024811 10.0 300.026093 999.0 301.034088 373.0 609.148682 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324030 PEPMASS=526.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 62.9955 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324030 SCANS=2491 61.9879 27.0 151.003906 15.0 178.998901 13.0 255.030106 15.0 271.025208 32.0 300.027802 386.0 301.035706 126.0 463.088409 999.0 526.191284 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324031 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0316 Da; putative annotation: CIS-CAFFEIC ACID; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:4835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324031 SCANS=2492 58.005402 36.0 59.013199 234.0 71.013298 458.0 72.992599 72.0 73.0289 11.0 83.013603 22.0 85.029198 65.0 87.008598 37.0 89.0186 20.0 89.0242 424.0 95.013802 21.0 97.029503 10.0 101.024399 182.0 113.0243 114.0 119.034897 151.0 131.035202 20.0 133.0298 28.0 134.037292 25.0 135.045197 999.0 143.034897 45.0 149.046097 14.0 161.024597 95.0 161.045395 73.0 179.035507 43.0 179.056396 246.0 179.071106 16.0 192.095093 10.0 203.035797 10.0 341.109894 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324032 PEPMASS=365.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.125 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324032 SCANS=2493 54.7584 13.0 55.018799 30.0 56.385502 12.0 57.034401 24.0 59.013901 999.0 60.546501 12.0 71.010101 27.0 71.013901 391.0 72.992996 22.0 73.029404 35.0 73.889397 12.0 83.014099 34.0 84.0214 17.0 85.029602 105.0 86.0009 15.0 87.008598 26.0 89.024399 221.0 91.458099 37.0 91.463997 30.0 92.2379 15.0 95.013901 24.0 99.044998 14.0 101.024498 166.0 113.0243 97.0 119.035202 92.0 120.3899 13.0 127.113197 114.0 132.683701 14.0 139.112793 24.0 155.108002 70.0 157.123398 320.0 168.630295 15.0 171.139893 21.0 185.118607 55.0 199.134598 42.0 203.128998 752.0 203.148499 23.0 245.139206 46.0 249.023499 19.0 365.181793 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324033 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 314.1732 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B1:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324033 SCANS=2494 59.013302 815.0 71.013397 132.0 87.040703 29.0 89.0242 243.0 101.024399 102.0 109.066002 42.0 110.027496 29.0 113.024597 44.0 119.035103 82.0 121.066498 36.0 132.642899 26.0 179.071198 169.0 181.486603 26.0 189.128998 92.0 191.108505 60.0 207.139206 999.0 209.118607 87.0 223.0616 33.0 251.128006 184.0 269.138397 36.0 313.165894 827.0 313.200714 52.0 391.172485 27.0 470.0737 29.0 493.230591 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324034 PEPMASS=443.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 102.0314 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:3015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324034 SCANS=2495 55.017101 21.0 57.9967 16.0 59.012199 999.0 69.033203 17.0 71.012199 426.0 73.027802 150.0 78.346298 15.0 83.012299 206.0 84.8536 16.0 85.027901 99.0 87.007004 149.0 89.022797 289.0 95.012199 28.0 101.022697 273.0 113.022903 310.0 119.033302 70.0 125.022202 16.0 126.1381 16.0 131.0336 22.0 143.033203 42.0 161.044495 30.0 179.054398 24.0 183.3526 19.0 323.098297 34.0 341.108398 541.0 383.120605 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324035 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0733 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324035 SCANS=2496 57.033798 37.0 58.005299 89.0 59.013199 513.0 71.013298 801.0 72.992599 160.0 73.029099 32.0 80.269699 20.0 81.662102 20.0 83.013496 52.0 85.029198 156.0 87.008499 133.0 89.024101 797.0 93.0345 57.0 95.013901 112.0 101.024399 374.0 107.050598 27.0 109.029503 45.0 113.024498 246.0 117.034599 166.0 119.035103 367.0 119.050003 255.0 129.071198 21.0 131.034607 41.0 133.029495 148.0 133.065308 50.0 133.638702 21.0 135.045395 23.0 143.0354 67.0 143.049393 29.0 145.029999 26.0 145.065903 409.0 147.045395 30.0 149.0457 35.0 153.019608 23.0 157.065598 92.0 159.045303 31.0 161.046906 51.0 161.060806 252.0 171.045502 22.0 173.060394 77.0 179.056107 228.0 189.055695 999.0 201.055603 554.0 207.066803 29.0 219.066299 371.0 296.014893 88.0 297.022705 35.0 311.039001 26.0 312.044586 26.0 327.070404 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324036 PEPMASS=787.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 114.6931 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_30.75:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324036 SCANS=2497 59.014198 15.0 85.028801 11.0 87.009399 25.0 101.024803 20.0 113.025101 76.0 142.052002 17.0 143.034302 14.0 161.045502 39.0 168.065506 11.0 170.045807 13.0 179.058105 13.0 255.233002 33.0 280.261993 49.0 281.247009 16.0 290.0867 364.0 408.146515 22.0 438.143585 39.0 518.491577 26.0 536.158325 16.0 536.502808 100.0 572.178772 38.0 655.214722 84.0 673.227173 437.0 674.231201 25.0 680.534302 59.0 698.550171 54.0 713.488098 20.0 719.4953 18.0 755.487915 10.0 757.910828 999.0 758.411499 186.0 787.56427 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324037 PEPMASS=791.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 612.2212 Da; putative annotation: N/A; putative formula: C24H42N2O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324037 SCANS=2498 59.0126 509.0 66.890602 42.0 71.012497 504.0 87.007004 48.0 89.023003 927.0 101.0233 311.0 113.023102 274.0 119.033798 421.0 131.034103 63.0 143.033401 109.0 161.044296 179.0 162.031097 54.0 177.054398 394.0 179.039307 50.0 179.055206 999.0 188.304596 47.0 387.144806 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324038 PEPMASS=499.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Coumaroylquinic acid (delta mass: 162.0328 Da; putative annotation: N/A; putative formula: C10H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324038 SCANS=2499 67.757301 45.0 119.049202 27.0 155.033203 11.0 161.023895 25.0 163.0392 999.0 173.045105 73.0 191.056 60.0 335.077087 20.0 337.093506 700.0 482.267487 11.0 499.124512 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324039 PEPMASS=1278.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 920.9959 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3209:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324039 SCANS=2500 93.037697 18.0 122.037201 23.0 135.046204 52.0 154.024902 14.0 170.343307 23.0 191.106003 47.0 213.042801 15.0 272.025513 24.0 297.14801 531.0 315.163391 86.0 346.155212 13.0 356.109009 15.0 357.170593 999.0 357.228485 17.0 358.171814 72.0 359.177307 13.0 379.153809 15.0 542.855225 11.0 561.190125 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324040 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 166.0995 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324040 SCANS=2501 59.012798 999.0 59.016201 36.0 71.012802 635.0 71.016899 45.0 72.992302 49.0 73.028397 68.0 83.012604 35.0 85.028503 111.0 87.007698 72.0 89.016998 31.0 89.023399 801.0 90.026802 26.0 95.012802 39.0 97.028801 25.0 101.023399 330.0 109.028603 31.0 111.044296 60.0 113.023399 232.0 119.033798 239.0 121.064598 28.0 123.043999 32.0 127.074997 25.0 131.033997 31.0 151.039307 32.0 165.055695 24.0 165.075394 37.0 165.0914 914.0 166.094604 101.0 167.034897 48.0 179.035507 41.0 187.076202 48.0 213.090698 48.0 215.108795 43.0 215.141907 26.0 217.668304 137.0 239.106598 26.0 257.119904 44.0 259.131714 43.0 270.051514 26.0 285.077789 51.0 285.112213 31.0 301.072205 26.0 301.108307 36.0 301.144989 30.0 303.089386 31.0 303.124512 98.0 303.158295 41.0 303.277588 24.0 345.098602 46.0 345.147614 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324041 PEPMASS=315.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Phe (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324041 SCANS=2502 91.055801 26.0 103.054802 65.0 129.102798 358.0 147.045105 128.0 164.070801 153.0 233.165695 147.0 255.230301 59.0 277.156586 999.0 279.161011 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324042 PEPMASS=917.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 82.0249 Da; putative annotation: N/A; putative formula: C5H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_12.74:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324042 SCANS=2503 241.013794 25.0 255.233795 38.0 281.248413 45.0 391.22641 16.0 417.239807 17.0 553.2854 23.0 579.285583 14.0 597.297119 11.0 835.53772 999.0 857.515076 35.0 917.488281 15.0 917.539673 39.0 917.588501 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324043 PEPMASS=945.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00691 PI 36:1 (delta mass: 82.0005 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_31.46:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324043 SCANS=2504 241.013397 23.0 281.246185 32.0 283.262604 40.0 419.256195 28.0 581.307373 35.0 863.55719 999.0 945.524475 14.0 945.560425 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324044 PEPMASS=446.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 105.0413 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_04:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324044 SCANS=2505 59.012402 492.0 62.007801 71.0 65.966003 80.0 71.012299 389.0 73.028099 104.0 77.089699 72.0 88.471603 66.0 89.022903 462.0 101.022903 605.0 104.033699 999.0 113.023003 159.0 114.310303 66.0 119.033798 138.0 161.044296 283.0 179.054794 697.0 200.549896 155.0 221.065903 124.0 235.940094 73.0 258.686401 66.0 306.124115 77.0 381.139893 452.0 411.14801 551.0 428.175995 81.0 446.188202 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324045 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 116.0098 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:5051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324045 SCANS=2506 59.012402 35.0 71.012199 86.0 72.991501 15.0 73.027702 11.0 89.022903 36.0 101.022797 45.0 115.002098 57.0 133.012497 68.0 163.059799 14.0 181.070297 999.0 297.081299 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324046 PEPMASS=368.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 203.0783 Da; putative annotation: N/A; putative formula: C5H5N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324046 SCANS=2507 68.995796 63.0 72.9925 47.0 91.053001 39.0 103.054604 126.0 112.986198 59.0 119.050201 83.0 122.061798 15.0 147.044601 801.0 165.056107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324047 PEPMASS=1011.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 836.2075 Da; putative annotation: N/A; putative formula: C44H40N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324047 SCANS=2508 57.293598 11.0 58.5662 11.0 59.0131 20.0 64.146103 11.0 64.969597 14.0 69.702003 11.0 71.013199 77.0 72.9925 157.0 85.029099 242.0 88.472603 12.0 89.024101 15.0 95.013603 68.0 101.024002 17.0 103.003304 18.0 110.3293 14.0 113.024399 999.0 114.887802 12.0 115.003799 60.0 121.758499 13.0 128.305496 13.0 131.0354 23.0 133.014496 103.0 141.001602 121.0 148.909607 68.0 168.975403 58.0 175.024704 384.0 198.059204 93.0 206.988693 57.0 211.584396 12.0 220.968704 68.0 222.910095 21.0 284.0961 476.0 298.112396 254.0 299.11441 18.0 460.13031 17.0 672.107178 16.0 683.531128 16.0 721.411377 16.0 909.740784 15.0 946.49707 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324048 PEPMASS=331.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 140.0088 Da; putative annotation: N/A; putative formula: C10H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_W:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324048 SCANS=2509 57.033901 14.0 85.028999 97.0 87.008301 244.0 96.959702 76.0 111.008598 832.0 112.012001 30.0 127.001198 19.0 129.019302 51.0 151.000793 13.0 156.999695 14.0 169.0121 19.0 173.009094 65.0 191.019806 999.0 192.023193 39.0 213.001907 63.0 227.005096 12.0 232.874298 78.0 250.884201 21.0 330.841888 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324049 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 88.0674 Da; putative annotation: N/A; putative formula: C8H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324049 SCANS=2510 59.012501 999.0 62.123699 78.0 67.883598 75.0 69.813103 269.0 71.012497 583.0 73.027802 84.0 85.028 115.0 87.007698 70.0 89.023003 477.0 92.258202 79.0 95.012703 107.0 96.7798 129.0 101.022903 391.0 108.759804 90.0 110.967697 84.0 111.0075 74.0 113.023003 278.0 119.033401 194.0 121.447701 73.0 124.014999 109.0 125.022797 250.0 130.100296 83.0 143.033005 94.0 161.044296 209.0 168.005005 141.0 179.054993 298.0 265.050201 138.0 269.1026 166.0 317.115509 83.0 343.117004 203.0 431.106293 531.0 431.1604 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324050 PEPMASS=1160.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 921.0212 Da; putative annotation: N/A; putative formula: C35H23N9O14S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324050 SCANS=2511 175.011505 13.0 180.070297 50.0 193.077698 92.0 195.092606 471.0 196.1008 23.0 212.056793 13.0 221.071899 204.0 222.076202 16.0 239.083206 999.0 240.087097 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324051 PEPMASS=1437.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 1233.4551 Da; putative annotation: N/A; putative formula: C66H71N7O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8389:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324051 SCANS=2512 145.052902 146.0 160.076508 999.0 161.078903 46.0 178.087494 81.0 187.0401 19.0 189.054504 11.0 204.065994 752.0 205.068802 59.0 217.049103 35.0 222.077301 43.0 231.063507 10.0 247.062302 11.0 259.062408 47.0 273.075989 23.0 291.08609 16.0 333.097412 16.0 369.119385 57.0 393.119995 11.0 411.13089 31.0 453.138 28.0 658.215271 48.0 659.225098 16.0 676.220825 12.0 718.236328 370.0 719.243225 94.0 720.239807 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324052 PEPMASS=1483.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1308.5671 Da; putative annotation: N/A; putative formula: C79H80N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8341:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324052 SCANS=2513 71.013199 11.0 85.0289 101.0 95.011597 30.0 103.004204 55.0 113.024696 999.0 114.026802 21.0 129.019897 11.0 131.033798 19.0 149.0439 13.0 167.001099 16.0 175.026398 369.0 193.038803 58.0 325.078094 35.0 435.160309 10.0 455.308685 14.0 748.327209 15.0 907.213379 13.0 1483.616577 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324053 PEPMASS=579.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 334.0805 Da; putative annotation: N/A; putative formula: C17H21OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S4:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324053 SCANS=2514 58.028198 11.0 70.028198 26.0 74.023201 100.0 98.0233 25.0 116.033997 39.0 116.049301 21.0 201.102707 16.0 203.081894 196.0 244.970398 16.0 245.093002 999.0 245.2267 13.0 246.0961 56.0 289.083313 171.0 579.172302 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324054 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324054 SCANS=2515 59.0121 49.0 71.012299 96.0 73.027802 999.0 89.022697 48.0 101.022598 77.0 117.0177 58.0 133.048996 17.0 151.059799 877.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324055 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:42 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324055 SCANS=2516 59.0131 427.0 71.012901 332.0 73.028503 59.0 85.028702 49.0 87.008301 36.0 89.024002 665.0 95.013397 11.0 97.029404 12.0 101.0242 457.0 101.031097 12.0 113.024399 234.0 119.034599 160.0 125.024101 50.0 131.034805 52.0 143.034805 103.0 149.0448 34.0 161.045898 172.0 179.057098 860.0 203.055405 12.0 221.065903 170.0 235.084396 12.0 281.088104 29.0 323.098999 48.0 341.110199 262.0 383.121185 999.0 443.139313 60.0 503.162201 20.0 539.133179 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324056 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 98.0734 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324056 SCANS=2517 59.013302 37.0 71.013397 123.0 73.0289 14.0 74.946297 11.0 85.029198 17.0 87.008598 86.0 99.008904 13.0 101.024902 12.0 113.0242 18.0 115.003799 442.0 123.044899 12.0 125.024101 11.0 151.076599 28.0 167.0354 44.0 175.024902 999.0 193.086502 12.0 211.097305 24.0 273.042297 10.0 273.076385 28.0 273.099792 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324057 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.13 Da; putative annotation: N/A; putative formula: C14H21N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:9531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324057 SCANS=2518 50.6814 67.0 54.528702 68.0 55.976101 74.0 59.013199 751.0 61.937599 67.0 65.588097 73.0 65.926598 86.0 68.139702 85.0 70.781898 82.0 71.013397 620.0 71.908302 77.0 79.466202 76.0 82.367599 76.0 86.131599 90.0 89.0242 999.0 91.9133 192.0 92.624496 82.0 101.0243 425.0 112.985802 230.0 113.024498 311.0 119.035004 518.0 123.786499 91.0 131.0354 119.0 133.834198 101.0 169.014297 140.0 179.056 355.0 205.086807 173.0 220.261993 104.0 221.945206 86.0 263.10141 86.0 271.128113 96.0 298.420593 106.0 308.93689 89.0 313.256805 99.0 327.12381 387.0 375.120087 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324058 PEPMASS=260.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 84.977 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:6534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324058 SCANS=2519 61.9879 67.0 69.031097 335.0 71.0103 134.0 72.989899 57.0 81.032097 57.0 87.043999 201.0 88.031502 67.0 97.071297 57.0 98.015198 57.0 110.010002 57.0 112.046204 57.0 113.016701 134.0 113.977997 57.0 114.999001 57.0 119.010696 67.0 130.018707 57.0 131.033401 134.0 138.0177 57.0 143.978302 57.0 153.122604 57.0 154.028198 57.0 157.009506 999.0 170.0383 57.0 172.0177 57.0 174.503998 57.0 174.868103 57.0 175.0242 201.0 178.988205 57.0 182.081299 57.0 188.051895 57.0 191.043304 57.0 199.956207 67.0 200.164902 57.0 216.909195 57.0 241.887802 67.0 259.937103 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324059 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 115.0504 Da; putative annotation: N/A; putative formula: C2H5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324059 SCANS=2520 41.001202 34.0 41.996201 34.0 59.0098 101.0 61.986198 69.0 77.038498 34.0 80.959198 34.0 81.947304 34.0 87.007698 34.0 89.0382 34.0 104.049698 69.0 108.0411 17.0 109.032303 34.0 110.013298 17.0 111.040199 17.0 122.030502 52.0 123.0448 34.0 131.032196 153.0 132.046005 98.0 133.026505 34.0 135.0392 86.0 136.078201 34.0 137.019196 34.0 138.056 52.0 145.0616 34.0 147.036896 17.0 149.047806 34.0 151.043106 17.0 153.042892 17.0 157.062607 17.0 158.032806 17.0 159.029007 168.0 159.539902 17.0 160.035507 999.0 161.046997 52.0 163.074005 34.0 172.030899 52.0 185.032806 34.0 187.032104 34.0 189.053696 34.0 201.0867 34.0 203.070602 52.0 213.094894 34.0 227.057907 34.0 230.051498 17.0 231.060898 17.0 239.061096 34.0 245.082901 52.0 257.078491 86.0 275.092804 34.0 275.193115 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324060 PEPMASS=161.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 71.9833 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-4d-3_IR002__255:scan:2121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324060 SCANS=2521 53.903198 21.0 55.0172 293.0 56.692699 22.0 57.874901 19.0 58.0042 40.0 58.923599 22.0 59.0121 999.0 59.546299 24.0 62.1511 27.0 62.162601 22.0 70.6157 24.0 71.0121 426.0 72.991203 44.0 82.141296 28.0 82.3759 26.0 87.006798 25.0 89.022598 327.0 97.463898 27.0 100.985703 32.0 115.9189 798.0 116.926003 28.0 118.924698 27.0 121.062698 28.0 160.840607 129.0 161.007401 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324061 PEPMASS=369.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324061 SCANS=2522 72.991501 11.0 91.800697 16.0 133.028305 18.0 134.035797 19.0 135.0439 120.0 137.023102 22.0 161.0233 60.0 179.033798 112.0 190.026703 25.0 205.050095 31.0 206.057297 19.0 207.065506 999.0 215.034698 39.0 266.057709 36.0 295.060211 10.0 325.072601 33.0 369.098907 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324062 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 59.0819 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P24:scan:34172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324062 SCANS=2523 149.306107 49.0 173.050201 465.0 185.051193 245.0 201.047806 377.0 205.720505 49.0 227.064499 157.0 227.064499 343.0 227.066895 460.0 229.072998 103.0 255.953506 387.0 269.012512 436.0 270.944489 171.0 271.036102 563.0 271.043915 455.0 271.0466 372.0 271.051788 578.0 271.051788 597.0 271.051788 764.0 271.051788 999.0 271.054413 299.0 271.054413 588.0 272.052094 152.0 315.012909 338.0 315.029907 348.0 315.035492 353.0 315.035492 421.0 315.0383 255.0 315.0383 357.0 315.0383 480.0 315.0383 529.0 315.041107 157.0 315.041107 338.0 315.041107 446.0 315.041107 744.0 315.044006 524.0 315.046814 260.0 315.046814 299.0 315.046814 774.0 315.049591 348.0 315.049591 470.0 315.396606 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324063 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324063 SCANS=2524 57.033901 29.0 59.0131 21.0 83.049896 10.0 93.034203 11.0 107.050201 12.0 125.097099 33.0 145.087601 13.0 149.060699 999.0 155.107193 11.0 163.076401 143.0 170.735306 10.0 171.102295 13.0 187.097794 54.0 189.091995 18.0 195.063995 19.0 199.096497 11.0 201.114105 24.0 207.102997 33.0 209.079193 11.0 215.128693 16.0 217.108307 36.0 225.114594 22.0 313.144501 228.0 339.140411 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324064 PEPMASS=219.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Thr (delta mass: 44.0255 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:5319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324064 SCANS=2525 74.023697 172.0 85.028397 17.0 87.055298 108.0 118.049698 46.0 129.018402 44.0 131.015793 15.0 131.045105 999.0 131.068497 14.0 132.0495 30.0 148.042496 27.0 157.060699 46.0 175.071503 254.0 176.0746 18.0 218.987198 27.0 219.051102 23.0 219.098007 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324065 PEPMASS=432.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 253.1395 Da; putative annotation: N/A; putative formula: C8H15N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096866_n:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324065 SCANS=2526 51.2929 23.0 57.033001 82.0 59.012402 570.0 60.0158 62.0 71.012398 444.0 72.015602 66.0 83.048798 45.0 85.027901 49.0 89.022903 999.0 89.179497 30.0 90.026299 163.0 99.0438 46.0 101.022903 368.0 102.026199 147.0 109.4972 36.0 113.023102 227.0 114.026604 77.0 114.217201 32.0 115.198402 34.0 119.0336 370.0 120.036903 113.0 125.023102 70.0 126.026703 68.0 131.033798 58.0 143.033997 91.0 144.036804 45.0 149.044403 38.0 150.528198 33.0 161.044601 109.0 162.048401 53.0 170.966202 28.0 174.3965 33.0 177.776703 32.0 179.055099 477.0 180.057999 237.0 260.190308 32.0 356.096497 45.0 432.194397 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324066 PEPMASS=1093.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 766.162 Da; putative annotation: N/A; putative formula: C43H30N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:8769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324066 SCANS=2527 58.330101 15.0 59.013 18.0 60.6078 15.0 71.0131 20.0 71.708603 16.0 83.049797 58.0 91.912102 18.0 91.914597 23.0 93.756897 19.0 102.310898 17.0 109.029297 53.0 121.029503 101.0 147.045105 62.0 157.533005 19.0 179.071396 75.0 184.217606 19.0 205.086807 486.0 206.090805 33.0 267.807892 20.0 285.899811 20.0 327.107513 17.0 327.123505 999.0 328.126892 162.0 477.175995 174.0 478.179291 66.0 527.11853 20.0 619.433594 19.0 621.990173 21.0 644.199524 25.0 828.985474 21.0 1057.033325 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324067 PEPMASS=490.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 261.0371 Da; putative annotation: N/A; putative formula: C13H12NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324067 SCANS=2528 78.959396 185.0 96.970703 573.0 138.9776 43.0 168.992706 32.0 229.016296 333.0 230.013397 463.0 230.037201 111.0 259.025391 742.0 260.027008 999.0 490.039215 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324068 PEPMASS=520.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 173.9648 Da; putative annotation: N/A; putative formula: CH2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_H:scan:3838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324068 SCANS=2529 56.299 10.0 59.012299 20.0 70.669098 10.0 72.594803 24.0 78.957603 999.0 88.986702 18.0 96.968201 381.0 102.398804 10.0 110.119102 10.0 119.016098 23.0 129.356003 12.0 134.046295 88.0 150.979004 63.0 169.630905 11.0 182.020401 17.0 192.990402 13.0 211.001099 67.0 257.094391 15.0 273.667694 16.0 295.23819 11.0 346.056213 760.0 347.0578 44.0 359.537903 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324069 PEPMASS=189.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324069 SCANS=2530 56.9949 39.0 56.9953 47.0 56.995701 41.0 56.996201 24.0 59.9841 34.0 59.984501 50.0 59.984901 54.0 59.985401 43.0 59.985802 25.0 60.987801 36.0 60.9883 45.0 60.988701 40.0 60.989201 25.0 71.0121 75.0 71.012703 175.0 71.013298 283.0 71.013802 304.0 71.014397 204.0 71.014999 105.0 71.015503 31.0 72.0084 36.0 72.008904 42.0 72.009499 33.0 88.0373 26.0 88.038101 160.0 88.038902 475.0 88.039703 809.0 88.040398 999.0 88.041199 744.0 88.042 425.0 88.042801 144.0 88.043602 48.0 114.018097 24.0 114.019203 34.0 114.020401 31.0 115.001198 63.0 115.002403 124.0 115.003601 180.0 115.0047 156.0 115.005898 93.0 115.007103 35.0 132.024597 37.0 132.026093 187.0 132.027496 500.0 132.0289 837.0 132.030396 986.0 132.031799 707.0 132.033295 389.0 132.034698 126.0 132.036102 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324070 PEPMASS=703.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulisobenzone (delta mass: 396.1037 Da; putative annotation: N/A; putative formula: C14H26N2O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:2222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324070 SCANS=2531 79.956299 37.0 80.964203 13.0 219.961105 15.0 227.071503 55.0 228.042892 20.0 228.981094 13.0 241.054504 54.0 290.997101 15.0 307.028595 999.0 308.031891 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324071 PEPMASS=459.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 152.0661 Da; putative annotation: N/A; putative formula: C9H12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324071 SCANS=2532 119.049103 101.0 147.046402 33.0 151.041306 17.0 160.050797 23.0 161.060898 49.0 163.076797 17.0 166.018799 21.0 173.062195 27.0 175.038498 106.0 177.053604 30.0 187.040802 19.0 188.048096 59.0 189.057404 110.0 191.074203 25.0 200.050903 26.0 201.055099 71.0 203.0345 29.0 205.051193 85.0 218.055893 13.0 219.063599 54.0 223.111206 27.0 238.063507 35.0 253.092194 47.0 265.082886 59.0 267.102814 186.0 279.104706 46.0 295.097412 999.0 297.113708 31.0 307.096313 208.0 309.105591 24.0 323.091309 25.0 325.105499 461.0 337.107086 42.0 339.086487 985.0 341.106598 34.0 351.083191 43.0 361.114014 35.0 367.122711 39.0 369.096893 579.0 397.267487 45.0 411.108398 28.0 415.170685 93.0 421.256012 42.0 421.279388 47.0 423.13031 37.0 423.274292 327.0 459.125488 117.0 459.232697 54.0 459.257904 29.0 459.287292 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324072 PEPMASS=515.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324072 SCANS=2533 73.702301 23.0 85.263802 23.0 148.744904 49.0 148.765198 28.0 151.003403 59.0 159.0047 31.0 173.528305 47.0 173.547104 139.0 178.997192 40.0 255.027893 34.0 271.022797 44.0 295.825104 22.0 300.026306 721.0 301.033813 695.0 302.038208 32.0 324.237701 24.0 382.186188 22.0 394.298096 23.0 421.178711 22.0 423.268311 23.0 447.092102 999.0 448.095886 83.0 475.469696 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324073 PEPMASS=223.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 59.9483 Da; putative annotation: N/A; putative formula: CO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF74_NEG:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324073 SCANS=2534 71.013298 43.0 83.013199 47.0 85.0289 31.0 101.023804 222.0 113.023804 99.0 131.034195 30.0 132.976501 15.0 144.9953 18.0 150.987198 38.0 150.9944 12.0 163.060303 999.0 223.008194 14.0 223.0811 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324074 PEPMASS=389.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-Desmethylquinidine (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324074 SCANS=2535 79.956398 32.0 80.963997 12.0 96.959198 26.0 144.0448 286.0 144.057907 12.0 172.039703 19.0 224.065506 11.0 226.074005 50.0 309.161407 999.0 389.11911 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324075 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 315.1148 Da; putative annotation: N/A; putative formula: C15H25NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324075 SCANS=2536 79.954399 35.0 79.955002 122.0 79.955704 397.0 79.956398 720.0 79.9571 999.0 79.957802 842.0 79.958397 506.0 79.959099 196.0 79.959801 54.0 80.963203 89.0 80.963898 198.0 80.9646 317.0 80.965302 337.0 80.966003 225.0 80.966698 115.0 80.9674 33.0 81.952599 51.0 81.9533 54.0 81.954002 37.0 93.031998 36.0 93.032799 109.0 93.033699 186.0 93.0345 238.0 93.0354 182.0 93.036201 105.0 93.037102 34.0 132.042694 70.0 132.044098 119.0 132.045502 151.0 132.046997 116.0 132.048401 68.0 211.991501 36.0 211.994507 149.0 211.997406 359.0 212.000305 586.0 212.003296 657.0 212.006195 455.0 212.009094 244.0 212.011993 77.0 234.141296 39.0 234.144699 90.0 234.148102 145.0 234.151505 158.0 234.154907 107.0 234.158295 55.0 314.095612 50.0 314.100891 95.0 314.106201 137.0 314.111511 120.0 314.116699 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324076 PEPMASS=623.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 312.0831 Da; putative annotation: N/A; putative formula: C11H8N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3030:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324076 SCANS=2537 89.024101 13.0 135.045303 85.0 149.044296 999.0 161.020798 16.0 179.033493 209.0 311.076904 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324077 PEPMASS=753.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbine CollisionEnergy:102040 (delta mass: 400.1945 Da; putative annotation: N/A; putative formula: C16H32O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_GC9_01_3215:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324077 SCANS=2538 176.469894 51.0 178.669296 23.0 197.113602 81.0 303.146515 262.0 321.162292 90.0 327.084015 44.0 335.178802 656.0 336.183289 26.0 353.18689 999.0 354.020111 70.0 354.190887 195.0 388.700714 43.0 399.194092 216.0 400.179901 36.0 590.733276 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324078 PEPMASS=759.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 380.151 Da; putative annotation: N/A; putative formula: C17H32O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324078 SCANS=2539 107.0495 34.0 119.049896 154.0 151.079407 21.0 153.055405 32.0 163.039398 612.0 181.0495 154.0 195.066101 761.0 196.067596 14.0 225.093796 12.0 227.107895 11.0 242.087708 13.0 243.104599 10.0 253.086105 41.0 256.076294 12.0 271.094513 10.0 303.123993 954.0 304.125702 37.0 347.109711 15.0 379.139709 999.0 380.145203 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324079 PEPMASS=627.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 314.1626 Da; putative annotation: N/A; putative formula: C20H27O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3139:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324079 SCANS=2540 121.028198 34.0 122.038101 12.0 156.961594 10.0 191.105103 65.0 207.102905 215.0 219.098801 36.0 311.125488 33.0 312.131287 26.0 313.143188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324080 PEPMASS=273.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 80.1205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324080 SCANS=2541 79.955902 27.0 96.958702 61.0 121.028198 13.0 134.036102 495.0 137.023193 62.0 139.039001 20.0 149.059692 264.0 178.026306 590.0 193.049896 999.0 273.007996 70.0 273.172699 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324081 PEPMASS=618.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 439.1804 Da; putative annotation: N/A; putative formula: C16H29N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324081 SCANS=2542 59.013599 151.0 71.013702 172.0 85.029404 16.0 87.008698 37.0 88.040298 260.0 89.024399 627.0 101.024399 144.0 113.024498 185.0 119.034897 169.0 125.024101 19.0 130.062103 253.0 131.034805 37.0 143.034897 223.0 145.050705 12.0 149.045303 43.0 161.045502 160.0 163.060898 18.0 179.056107 999.0 185.045197 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324082 PEPMASS=489.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 163.9962 Da; putative annotation: N/A; putative formula: C7H5N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_11.191:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324082 SCANS=2543 80.963501 18.0 149.059097 12.0 183.008301 48.0 183.027695 12.0 197.026398 84.0 324.167694 15.0 325.184296 999.0 339.193512 34.0 339.215912 19.0 411.296204 64.0 411.3125 12.0 421.22641 36.0 429.299408 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324083 PEPMASS=563.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 384.1215 Da; putative annotation: N/A; putative formula: C13H26N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A4:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324083 SCANS=2544 59.013199 745.0 71.013298 537.0 89.0242 999.0 91.921303 83.0 95.014 95.0 101.024696 347.0 113.024902 310.0 119.0354 293.0 119.739098 82.0 154.027893 156.0 169.051804 241.0 200.049393 352.0 209.082703 151.0 213.093399 251.0 215.071793 955.0 234.871307 99.0 257.084015 163.0 383.114899 215.0 401.124695 515.0 427.440887 95.0 508.5849 92.0 527.45282 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324084 PEPMASS=297.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324084 SCANS=2545 85.029404 65.0 87.008698 116.0 111.008797 734.0 111.013298 23.0 111.015602 17.0 129.019501 42.0 173.009201 181.0 173.496597 13.0 191.019699 999.0 191.029495 18.0 191.035202 15.0 202.078796 102.0 202.095901 22.0 202.100693 14.0 297.061707 184.0 297.100586 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324085 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 198.0293 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324085 SCANS=2546 59.013199 43.0 71.013397 75.0 89.0242 151.0 101.024399 59.0 113.024399 59.0 119.034897 62.0 131.035202 16.0 143.035004 19.0 161.045502 36.0 179.055893 84.0 341.108704 746.0 503.161194 86.0 539.138123 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324086 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 128.0469 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060118:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324086 SCANS=2547 72.574097 12.0 74.566399 11.0 75.974998 11.0 81.099998 13.0 85.029503 104.0 90.769096 11.0 94.534698 12.0 94.668999 11.0 95.013802 156.0 96.763 14.0 99.008797 24.0 102.173698 14.0 103.003799 21.0 106.675903 14.0 113.024399 999.0 114.5448 12.0 118.557404 12.0 123.448799 11.0 126.606499 12.0 126.898003 12.0 127.039902 17.0 129.018997 13.0 131.459198 16.0 131.464401 19.0 131.470093 26.0 131.4776 36.0 131.482101 36.0 131.493301 44.0 131.497696 22.0 131.505402 14.0 131.5112 29.0 131.540802 18.0 131.550507 13.0 131.560196 11.0 131.567902 11.0 136.605103 12.0 145.375504 11.0 148.068695 12.0 158.324905 12.0 159.065994 117.0 172.294296 11.0 175.024597 425.0 198.701904 19.0 218.624298 11.0 219.628693 11.0 227.143906 11.0 236.207397 12.0 244.176804 13.0 284.125214 44.0 285.061005 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324087 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 162.0682 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060127:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324087 SCANS=2548 85.029404 62.0 87.274803 15.0 93.067596 15.0 95.013802 51.0 97.050499 14.0 100.052803 12.0 102.234901 15.0 103.0037 25.0 113.024399 704.0 117.070602 28.0 119.0494 14.0 120.949997 13.0 121.143501 15.0 127.672302 17.0 130.643402 15.0 131.491104 24.0 131.4953 25.0 131.501999 20.0 131.5121 23.0 131.519104 66.0 131.5271 63.0 131.533798 20.0 131.542892 26.0 131.547699 18.0 131.555099 23.0 131.569794 16.0 131.574707 16.0 147.928299 15.0 154.552795 13.0 154.809692 16.0 161.060593 999.0 164.705994 13.0 175.024597 798.0 175.995804 18.0 178.445297 14.0 193.516403 14.0 198.618896 25.0 213.931 21.0 224.469406 14.0 225.316406 14.0 255.230698 13.0 257.081207 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324088 PEPMASS=518.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324088 SCANS=2549 60.953499 13.0 66.563499 11.0 68.994499 13.0 78.280197 12.0 92.025101 13.0 92.0494 21.0 93.153099 11.0 95.3918 12.0 112.984497 25.0 116.429199 12.0 122.023499 57.0 136.039001 73.0 146.059998 16.0 151.026703 75.0 162.018402 80.0 163.050095 30.0 191.044601 18.0 191.082504 59.0 219.077194 472.0 236.054993 13.0 241.062805 64.0 245.056396 105.0 253.059906 29.0 307.034698 17.0 338.114685 31.0 382.104889 999.0 404.085205 171.0 472.076294 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324089 PEPMASS=469.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:4496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324089 SCANS=2550 112.984299 57.0 128.973694 10.0 197.001099 10.0 209.0009 95.0 210.009003 16.0 228.078995 40.0 264.055603 149.0 265.063293 48.0 319.111603 58.0 345.125305 12.0 401.152496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324090 PEPMASS=737.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+/-)-Taxifolin CollisionEnergy:102040 (delta mass: 434.1217 Da; putative annotation: N/A; putative formula: C16H19N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324090 SCANS=2551 50.058498 17.0 63.223301 22.0 68.502899 28.0 74.267799 20.0 74.837601 23.0 83.174301 20.0 118.598099 21.0 125.023201 738.0 149.022903 23.0 151.002304 26.0 151.0392 26.0 152.010498 26.0 152.839798 24.0 153.018204 90.0 160.128098 25.0 175.039307 86.0 177.018494 283.0 178.421204 25.0 178.997894 158.0 181.013702 56.0 199.039902 45.0 217.050095 75.0 241.051193 78.0 255.943893 26.0 259.060486 48.0 270.053314 39.0 275.056396 127.0 285.040497 999.0 303.05069 622.0 366.519287 25.0 645.057678 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324091 PEPMASS=373.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324091 SCANS=2552 59.185101 11.0 146.960098 12.0 161.023407 166.0 162.031097 23.0 163.039001 255.0 174.9552 34.0 189.018494 990.0 277.107788 17.0 305.103088 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324092 PEPMASS=276.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Tyrosine (delta mass: 95.9857 Da; putative annotation: N/A; putative formula: C4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_64_Pool_Hilic_neg-Pool:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324092 SCANS=2553 72.0093 20.0 93.033997 40.0 119.050499 115.0 136.074799 10.0 163.041901 176.0 180.066803 999.0 257.923004 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324093 PEPMASS=561.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phytolaccinic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run643:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324093 SCANS=2554 202.078796 43.0 202.095901 11.0 407.29599 13.0 411.290894 27.0 437.306396 27.0 439.322113 19.0 483.312012 16.0 515.337891 999.0 515.375122 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324094 PEPMASS=356.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.0509 Da; putative annotation: N/A; putative formula: C3H11N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-SA3-CC:scan:5591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324094 SCANS=2555 55.017399 13.0 57.0331 94.0 57.037701 10.0 58.0364 19.0 59.012199 31.0 71.012299 45.0 72.015701 16.0 72.9916 15.0 75.007401 18.0 83.0121 17.0 83.5718 11.0 84.020203 26.0 85.027901 999.0 86.031303 372.0 87.007004 17.0 92.110703 25.0 103.002602 19.0 111.007401 63.0 112.010597 47.0 113.012497 12.0 119.048698 15.0 125.255997 12.0 129.018204 75.0 130.021393 39.0 133.012207 18.0 134.017197 11.0 147.029099 47.0 148.032501 22.0 156.000702 13.0 163.038406 17.0 164.042892 16.0 173.007294 21.0 174.011505 11.0 174.4608 12.0 175.038803 12.0 176.042007 25.0 191.019104 222.0 192.022202 156.0 193.049393 15.0 194.054092 23.0 209.029907 369.0 210.033401 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324095 PEPMASS=400.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 235.9105 Da; putative annotation: N/A; putative formula: C6H4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324095 SCANS=2556 57.033298 13.0 58.1978 10.0 59.012501 46.0 61.9869 146.0 71.012299 39.0 72.991501 23.0 73.028099 12.0 75.007301 171.0 76.010902 13.0 82.765503 11.0 85.028099 17.0 87.007301 287.0 88.010803 12.0 89.023102 26.0 95.1632 13.0 99.007599 69.0 101.023003 10.0 102.987602 21.0 105.017998 232.0 106.021698 18.0 112.983902 51.0 126.987602 43.0 129.017899 54.0 129.973297 11.0 141.003693 11.0 145.948807 13.0 146.965698 12.0 147.028793 51.0 148.9487 26.0 154.982803 46.0 159.029297 14.0 165.024704 21.0 165.039398 999.0 165.053604 27.0 165.398499 10.0 166.042999 74.0 166.661194 12.0 174.955093 15.0 184.993698 54.0 195.050293 401.0 196.053497 86.0 197.055099 18.0 215.004501 21.0 218.876907 44.0 233.014603 133.0 233.030807 44.0 234.016693 23.0 238.462799 10.0 248.994293 14.0 250.018204 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324096 PEPMASS=617.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 422.0442 Da; putative annotation: N/A; putative formula: C19H14N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324096 SCANS=2557 52.472099 18.0 59.012402 69.0 61.9869 40.0 71.012497 63.0 72.991898 30.0 75.007301 406.0 75.011299 35.0 76.076103 19.0 85.028297 43.0 87.007202 166.0 89.023003 51.0 92.175003 30.0 95.739098 20.0 99.007599 101.0 99.785202 18.0 103.982597 19.0 105.018097 127.0 118.965401 23.0 129.018097 300.0 141.019608 18.0 145.845505 18.0 147.028702 26.0 159.029205 31.0 163.207794 18.0 165.039398 328.0 177.0401 56.0 195.035507 19.0 195.050201 999.0 196.054199 55.0 217.0327 37.0 280.027588 29.0 307.404114 23.0 383.080994 498.0 384.083405 41.0 413.0914 275.0 414.092285 43.0 416.686096 24.0 460.321198 21.0 463.066986 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324097 PEPMASS=928.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 164.0009 Da; putative annotation: N/A; putative formula: C10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:13108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324097 SCANS=2558 78.957497 78.0 121.027802 46.0 140.009995 84.0 141.014999 69.0 152.9944 14.0 196.035995 58.0 205.194595 19.0 255.231293 15.0 259.241913 80.0 281.246399 601.0 282.249298 24.0 303.230804 999.0 304.234009 43.0 329.246094 20.0 478.290802 58.0 764.518799 332.0 765.526978 44.0 846.53363 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324098 PEPMASS=623.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 282.2195 Da; putative annotation: N/A; putative formula: C17H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:13366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324098 SCANS=2559 59.013199 434.0 60.016499 14.0 71.011497 23.0 71.013397 397.0 72.016701 16.0 72.7444 12.0 83.013496 19.0 85.029198 37.0 87.008499 80.0 89.024101 999.0 90.027496 31.0 91.912102 25.0 91.914902 23.0 95.013603 15.0 101.0243 350.0 102.027603 19.0 103.969398 13.0 113.024498 294.0 113.896698 11.0 114.027802 18.0 115.9207 20.0 119.034897 343.0 119.039299 15.0 120.038399 13.0 125.024597 15.0 130.944305 15.0 131.035004 54.0 143.034897 104.0 149.045593 48.0 159.779694 12.0 161.045502 93.0 162.048996 13.0 179.056 345.0 180.059296 16.0 195.113998 12.0 227.587997 14.0 240.567703 12.0 243.598495 13.0 253.217194 218.0 254.220703 63.0 258.416901 12.0 277.216614 22.0 292.3461 15.0 295.2276 19.0 313.978088 14.0 323.097992 54.0 334.929688 12.0 341.108887 789.0 342.112213 102.0 411.616089 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324099 PEPMASS=639.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 312.1051 Da; putative annotation: N/A; putative formula: C24H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:8002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324099 SCANS=2560 57.033699 10.0 59.012901 21.0 71.013 12.0 83.049698 128.0 89.023903 30.0 91.913399 14.0 100.933296 18.0 101.024101 14.0 109.029297 43.0 115.920601 41.0 121.029297 181.0 122.032799 14.0 125.0243 14.0 130.944107 44.0 147.044998 66.0 169.014008 29.0 179.071198 70.0 180.074097 10.0 205.076904 14.0 205.086807 525.0 205.096893 16.0 206.090302 59.0 279.050812 15.0 300.999298 13.0 327.123688 999.0 328.127106 209.0 357.154388 27.0 477.175812 20.0 489.175903 66.0 490.177704 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324100 PEPMASS=753.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4a,6-Trimethyl-5-[(2,4,5-trihydroxy-3-methylidene-7-oxabicyclo[4.1.0]heptan-6-yl)methyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (delta mass: 362.1715 Da; putative annotation: N/A; putative formula: C17H18N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8207:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324100 SCANS=2561 121.031303 11.0 221.154602 11.0 241.163193 13.0 271.174896 12.0 275.1651 79.0 293.188995 37.0 305.179413 18.0 311.201904 37.0 315.167206 13.0 315.198395 10.0 333.173096 20.0 345.20639 19.0 355.194214 52.0 373.202515 47.0 391.213409 999.0 392.217285 44.0 409.223511 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324101 PEPMASS=919.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 460.1889 Da; putative annotation: N/A; putative formula: C23H25N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8281:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324101 SCANS=2562 101.024597 40.0 113.023399 18.0 131.033905 19.0 143.033203 13.0 161.044998 21.0 165.091904 294.0 327.144806 774.0 328.147186 41.0 459.188385 999.0 460.190704 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324102 PEPMASS=754.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 550.1702 Da; putative annotation: N/A; putative formula: C28H38O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8389:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324102 SCANS=2563 71.3536 23.0 81.102798 40.0 98.460503 33.0 104.050499 55.0 123.012497 32.0 131.039001 28.0 145.052002 98.0 146.038498 91.0 146.058899 61.0 151.035797 49.0 156.054092 39.0 160.074295 999.0 171.038101 44.0 173.054306 40.0 175.062393 44.0 178.085403 113.0 179.097198 37.0 203.670395 42.0 204.065598 809.0 207.064407 38.0 222.077805 119.0 229.050201 93.0 231.067596 35.0 243.070297 46.0 248.070404 56.0 259.167114 23.0 265.074799 45.0 273.076508 30.0 287.071808 33.0 296.995514 48.0 297.048798 42.0 302.992401 27.0 305.106293 65.0 315.060699 27.0 321.052002 31.0 351.106598 29.0 369.114594 73.0 378.990814 29.0 394.992615 44.0 411.133911 38.0 444.985901 31.0 453.145294 38.0 454.161285 60.0 502.974091 22.0 537.006287 48.0 633.000305 27.0 634.204407 47.0 658.23407 24.0 718.22522 190.0 719.228821 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324103 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324103 SCANS=2564 52.405499 53.0 59.011101 91.0 59.013901 999.0 71.013901 631.0 73.5252 60.0 78.959099 76.0 79.336304 66.0 85.029099 56.0 87.008797 110.0 89.024498 328.0 91.460098 194.0 101.024696 72.0 112.755302 58.0 112.786003 54.0 113.025002 70.0 114.027298 62.0 121.064903 62.0 179.056305 202.0 196.143906 70.0 217.378998 75.0 222.912094 69.0 222.932907 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324104 PEPMASS=282.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 100.9513 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324104 SCANS=2565 51.722198 12.0 54.474701 10.0 55.286598 12.0 56.5079 11.0 59.013 149.0 61.987701 34.0 64.335403 12.0 71.013199 155.0 73.0289 61.0 73.375397 12.0 75.001999 12.0 85.0289 24.0 89.024101 125.0 101.0242 129.0 105.282303 15.0 113.024696 19.0 115.040398 18.0 119.035103 28.0 149.266296 13.0 163.0616 18.0 181.055298 27.0 181.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324105 PEPMASS=491.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 312.1569 Da; putative annotation: N/A; putative formula: C16H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:10491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324105 SCANS=2566 50.271099 140.0 59.013302 564.0 64.149803 124.0 66.442596 132.0 69.809998 139.0 71.013397 512.0 76.205002 141.0 76.491402 152.0 81.181702 133.0 85.029404 207.0 87.849197 168.0 89.0243 999.0 89.221802 138.0 91.913101 151.0 95.672997 179.0 101.024597 396.0 109.809097 171.0 113.024696 250.0 131.035202 430.0 151.003799 224.0 161.024704 202.0 161.0457 424.0 169.014694 293.0 174.701294 159.0 191.056198 390.0 191.948196 146.0 194.262695 166.0 206.479004 171.0 214.551804 178.0 245.945404 189.0 253.301804 185.0 267.299286 153.0 273.781403 170.0 289.105713 500.0 301.035889 602.0 303.735992 164.0 307.99649 170.0 309.985596 165.0 313.166199 221.0 315.182007 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324106 PEPMASS=388.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 47.3511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324106 SCANS=2567 59.012501 216.0 61.9869 33.0 71.012299 72.0 89.022903 206.0 101.023102 63.0 113.0233 60.0 119.0336 114.0 131.0336 23.0 141.016098 59.0 142.018799 35.0 143.033997 45.0 161.044998 58.0 179.055801 311.0 180.058807 26.0 279.232086 28.0 280.237488 102.0 283.242706 16.0 283.265411 86.0 284.249207 17.0 284.267303 451.0 306.252197 18.0 327.233002 31.0 328.236603 44.0 328.285187 48.0 341.108398 999.0 342.111603 174.0 388.156586 145.0 388.253204 104.0 388.303101 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324107 PEPMASS=421.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 162.0551 Da; putative annotation: N/A; putative formula: H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:6037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324107 SCANS=2568 59.014099 117.0 71.010399 117.0 78.955498 892.0 80.915604 136.0 96.972504 272.0 111.004799 136.0 138.488403 117.0 138.978394 272.0 161.063797 117.0 198.953995 117.0 201.038803 117.0 224.976105 117.0 241.011002 409.0 243.101303 117.0 246.935593 117.0 249.151199 117.0 253.037201 117.0 259.018707 545.0 272.987915 117.0 290.189697 117.0 301.026306 117.0 332.930511 117.0 361.059296 409.0 384.993805 117.0 403.072693 117.0 421.081696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324108 PEPMASS=817.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 476.108 Da; putative annotation: N/A; putative formula: C22H16N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324108 SCANS=2569 55.240601 145.0 57.574299 159.0 59.012501 694.0 60.517399 190.0 71.012604 999.0 86.530098 175.0 89.023201 708.0 91.862396 214.0 95.219704 206.0 99.026001 197.0 101.023399 952.0 113.023399 301.0 119.034103 484.0 125.023399 280.0 125.836502 181.0 131.033401 176.0 131.193207 198.0 136.309402 170.0 141.015793 351.0 151.039703 665.0 153.016693 220.0 166.809692 176.0 172.388 196.0 258.350586 212.0 323.097809 330.0 355.84549 214.0 357.134094 453.0 380.213196 231.0 428.468292 213.0 620.336975 243.0 692.447327 228.0 694.059082 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324109 PEPMASS=387.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 298.0326 Da; putative annotation: N/A; putative formula: C12H10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:5644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324109 SCANS=2570 58.004299 25.0 59.0098 12.0 59.012199 726.0 71.012199 186.0 72.991501 26.0 83.012299 12.0 85.027802 72.0 87.007004 13.0 89.022797 217.0 95.012299 15.0 96.958397 31.0 101.022903 196.0 113.022797 104.0 119.033501 96.0 163.097504 11.0 163.111496 266.0 191.018707 10.0 193.035004 16.0 207.101807 276.0 209.029404 13.0 289.111115 12.0 307.121704 79.0 387.166107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324110 PEPMASS=703.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 232.0736 Da; putative annotation: N/A; putative formula: C13H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:7633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324110 SCANS=2571 50.3638 37.0 65.0019 23.0 67.017403 17.0 68.996696 61.0 78.1474 13.0 78.152397 52.0 78.957802 18.0 91.017403 43.0 96.778503 21.0 109.028 17.0 115.017097 12.0 117.032997 11.0 133.028198 12.0 135.0439 11.0 137.023499 28.0 138.030701 17.0 161.022507 28.0 163.001999 19.0 165.018005 74.0 166.025406 46.0 177.018204 30.0 178.997299 28.0 179.033707 59.0 181.012802 54.0 190.997192 23.0 193.013199 69.0 194.0215 33.0 202.997803 27.0 205.013199 369.0 207.0289 890.0 221.044495 18.0 235.060501 18.0 247.060806 11.0 249.076706 37.0 250.083099 15.0 251.091995 12.0 282.074493 15.0 425.270386 13.0 451.249512 67.0 453.264313 664.0 454.266907 13.0 521.325073 16.0 703.348083 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324111 PEPMASS=627.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 314.1519 Da; putative annotation: N/A; putative formula: C19H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324111 SCANS=2572 57.033901 17.0 64.892403 14.0 66.234703 14.0 87.511299 16.0 100.430603 17.0 126.973 20.0 149.060699 999.0 163.076401 179.0 165.054504 17.0 181.050995 23.0 181.616806 17.0 189.092896 20.0 207.067596 34.0 207.103607 45.0 209.046494 45.0 288.974609 18.0 313.144501 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324112 PEPMASS=537.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eurostoside (delta mass: 46.015 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8479:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324112 SCANS=2573 118.042999 24.0 119.050201 38.0 121.0299 16.0 123.048599 16.0 137.062393 10.0 145.030304 270.0 147.045197 40.0 162.031204 16.0 163.039398 149.0 165.055695 60.0 311.09491 169.0 329.10611 59.0 491.157013 999.0 492.162109 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324113 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324113 SCANS=2574 81.033302 13.0 83.012497 17.0 92.049301 12.0 92.994102 13.0 99.007401 12.0 103.0541 19.0 105.033302 13.0 115.038498 14.0 116.0494 12.0 123.0438 111.0 126.903702 23.0 147.0439 202.0 149.0233 43.0 189.018005 13.0 189.054398 15.0 190.026001 77.0 191.015793 16.0 191.033997 999.0 203.082001 31.0 204.066605 11.0 217.012802 32.0 231.065308 11.0 254.986206 17.0 274.920593 18.0 275.055908 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324114 PEPMASS=631.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.3265 Da; putative annotation: N/A; putative formula: C28H45N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324114 SCANS=2575 50.592201 15.0 51.1656 10.0 54.813599 11.0 59.012402 56.0 61.986698 26.0 70.5961 12.0 71.012604 60.0 72.991798 191.0 75.007301 12.0 85.028503 163.0 85.134102 12.0 89.0233 66.0 92.658401 26.0 92.663498 20.0 95.012497 51.0 101.023499 13.0 103.002197 17.0 105.339401 14.0 113.023201 999.0 115.003197 22.0 131.033997 28.0 132.977295 12.0 133.013794 141.0 157.012894 19.0 175.023605 238.0 257.168091 58.0 259.182312 83.0 289.157288 17.0 291.173004 23.0 418.465607 13.0 455.320312 405.0 489.07019 13.0 508.113586 17.0 563.265503 20.0 593.338318 18.0 595.344727 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324115 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 136.0519 Da; putative annotation: N/A; putative formula: C2H9N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:173_p1_48h_VM_UR_Claudia_r1_DDA_NEG:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324115 SCANS=2576 76.9692 12.0 85.029503 132.0 85.400703 15.0 85.407402 28.0 91.019302 12.0 91.041901 24.0 91.0662 18.0 91.071701 14.0 91.089104 19.0 91.106003 14.0 91.120796 13.0 91.132202 13.0 91.146103 11.0 91.159401 11.0 91.171501 13.0 95.014 125.0 99.008797 22.0 103.0037 38.0 113.024399 999.0 120.264397 17.0 127.149696 15.0 127.1595 14.0 127.188202 13.0 127.2211 13.0 127.241798 13.0 129.018997 10.0 135.044998 283.0 143.123795 12.0 157.015396 13.0 175.024506 541.0 189.915604 14.0 189.934692 19.0 189.969406 16.0 189.986893 11.0 190.008606 14.0 190.029602 13.0 190.049301 13.0 190.087601 13.0 190.121399 12.0 190.167603 16.0 191.889496 20.0 200.001801 12.0 200.891693 20.0 239.695297 15.0 263.037415 14.0 283.851898 41.0 307.874786 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324116 PEPMASS=335.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ148_neg_1:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324116 SCANS=2577 52.240101 29.0 58.530102 36.0 62.041302 33.0 63.726398 29.0 78.917999 117.0 79.956497 168.0 80.915901 68.0 96.959297 47.0 107.049698 47.0 116.996201 40.0 121.028397 336.0 127.1119 404.0 134.036499 933.0 134.047302 65.0 135.044098 49.0 138.296906 39.0 147.008194 62.0 204.988998 59.0 205.159195 60.0 225.169693 63.0 225.1931 46.0 228.989105 200.0 231.006699 46.0 233.154999 110.0 247.1707 41.0 247.207397 55.0 266.986115 241.0 273.222809 143.0 274.991791 53.0 277.144714 999.0 291.162689 48.0 291.200012 674.0 291.233795 206.0 293.177612 76.0 294.980103 320.0 314.986908 283.0 334.990509 172.0 335.149902 78.0 335.187012 118.0 335.224091 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324117 PEPMASS=771.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.2361 Da; putative annotation: N/A; putative formula: C39H32N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324117 SCANS=2578 58.005299 62.0 59.013199 270.0 59.984501 11.0 71.013397 409.0 72.992599 84.0 83.013603 19.0 85.029198 87.0 87.008499 29.0 89.0242 393.0 95.013802 31.0 99.045303 94.0 101.024498 193.0 113.024399 122.0 119.035004 198.0 131.034698 19.0 143.035095 48.0 149.046494 17.0 150.068298 19.0 161.044998 45.0 161.133804 94.0 179.056107 258.0 187.112503 15.0 193.509201 10.0 205.123398 306.0 249.113205 607.0 271.024811 29.0 299.020691 10.0 385.187012 77.0 429.176514 999.0 756.906189 10.0 771.194214 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324118 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 126.0321 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060076:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324118 SCANS=2579 71.047897 14.0 77.2854 12.0 85.029602 112.0 85.809601 15.0 92.780098 12.0 95.013901 154.0 95.838501 13.0 99.008904 28.0 103.0037 32.0 112.087303 12.0 113.024498 999.0 113.311096 11.0 117.748497 13.0 118.320396 12.0 124.793701 12.0 125.024498 32.0 129.019104 14.0 131.176605 11.0 131.409103 17.0 131.422302 20.0 131.430405 18.0 131.437897 14.0 131.442993 19.0 131.457901 29.0 131.466904 46.0 131.480606 52.0 131.485504 59.0 131.494293 30.0 131.497101 28.0 131.514297 18.0 131.520203 16.0 131.5298 20.0 131.582397 13.0 157.014496 20.0 157.050598 169.0 169.052597 12.0 173.438797 13.0 175.024704 368.0 176.142303 14.0 181.840393 11.0 201.5354 12.0 209.871094 11.0 231.049896 17.0 232.861099 12.0 246.723404 12.0 287.125488 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324119 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Dimethyluric acid; LC-tDDA; CE10 (delta mass: 192.4476 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S086:scan:8566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324119 SCANS=2580 110.037399 53.0 123.007896 14.0 136.043503 23.0 137.024399 164.0 138.027206 37.0 179.471603 11.0 180.029602 503.0 181.030899 77.0 182.036804 13.0 194.443207 20.0 195.053406 999.0 196.056503 185.0 197.058197 28.0 383.108795 18.0 385.120209 17.0 387.135498 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324120 PEPMASS=1294.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 920.9915 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324120 SCANS=2581 108.021301 22.0 109.031998 12.0 121.032501 18.0 122.0383 29.0 130.050507 16.0 137.025604 11.0 137.0625 20.0 147.043503 29.0 150.103394 11.0 154.028107 28.0 188.707596 21.0 189.323196 11.0 191.105301 113.0 192.658707 17.0 285.158112 17.0 286.150604 15.0 310.122589 12.0 310.945709 13.0 313.145508 601.0 313.195709 14.0 314.151703 41.0 315.152588 10.0 315.670013 16.0 373.165588 999.0 374.17099 154.0 375.176788 19.0 1273.80835 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324121 PEPMASS=225.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid (delta mass: 58.0389 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324121 SCANS=2582 69.008499 31.0 69.008698 77.0 69.009003 128.0 69.0093 150.0 69.009598 107.0 69.009804 58.0 71.013 29.0 71.013298 62.0 71.013496 98.0 71.013802 100.0 71.014099 65.0 71.014397 32.0 96.019302 64.0 96.019798 157.0 96.020203 258.0 96.020699 294.0 96.021103 206.0 96.021599 111.0 96.022003 35.0 97.003899 45.0 97.004303 69.0 97.004799 67.0 97.005203 43.0 112.9879 26.0 112.988503 29.0 124.012703 27.0 124.013298 107.0 124.014 369.0 124.014603 694.0 124.015297 999.0 124.0159 886.0 124.016602 546.0 124.017197 232.0 124.017899 69.0 124.0186 28.0 124.019203 22.0 125.018097 27.0 125.0187 37.0 125.019402 31.0 142.024994 25.0 142.025803 37.0 142.026596 33.0 167.017502 24.0 167.018494 97.0 167.019501 248.0 167.020599 412.0 167.021606 486.0 167.022598 349.0 167.023605 193.0 167.024704 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324122 PEPMASS=1716.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:0 (delta mass: 1026.3346 Da; putative annotation: N/A; putative formula: C75H46O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324122 SCANS=2583 140.0103 10.0 227.200104 42.0 253.2155 32.0 255.231094 999.0 256.234406 22.0 281.246307 16.0 434.264801 20.0 452.275085 53.0 688.485474 22.0 689.494019 23.0 690.503113 334.0 690.625977 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324123 PEPMASS=347.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 129.0466 Da; putative annotation: N/A; putative formula: C3H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081288:EcoliB2_CFT073_SN_cT10_posneg:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324123 SCANS=2584 59.013302 19.0 71.012901 28.0 71.013199 49.0 71.013496 67.0 71.013802 54.0 71.014099 32.0 71.049301 21.0 71.049599 45.0 71.049896 70.0 71.050102 67.0 71.0504 41.0 88.039001 55.0 88.039398 181.0 88.039803 439.0 88.040199 721.0 88.040604 841.0 88.041 600.0 88.041397 327.0 88.041702 94.0 88.042099 19.0 99.044296 30.0 99.0448 51.0 99.045197 65.0 99.0457 51.0 99.046204 29.0 128.033203 19.0 128.033905 66.0 128.034607 129.0 128.035294 193.0 128.035904 179.0 128.036697 111.0 128.037292 48.0 146.079407 22.0 146.0802 90.0 146.0811 191.0 146.081894 298.0 146.082794 300.0 146.083603 194.0 146.084396 94.0 146.085297 26.0 218.096603 21.0 218.098206 81.0 218.099701 301.0 218.101196 632.0 218.102707 985.0 218.104294 999.0 218.105804 652.0 218.1073 323.0 218.108795 96.0 218.110397 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324124 PEPMASS=663.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324124 SCANS=2585 66.236 66.0 66.236504 89.0 66.237 66.0 152.989304 56.0 152.991104 186.0 152.992905 386.0 152.994705 600.0 152.996506 609.0 152.998306 394.0 153.000107 190.0 241.003403 150.0 241.006897 296.0 241.010498 445.0 241.014008 420.0 241.017502 264.0 241.021103 119.0 279.219391 128.0 279.223785 389.0 279.22821 672.0 279.232605 880.0 279.237091 691.0 279.241486 406.0 279.245911 139.0 280.230896 62.0 280.235291 87.0 280.239685 72.0 315.033997 77.0 315.039307 187.0 315.044586 306.0 315.049896 350.0 315.055206 246.0 315.060486 133.0 415.206512 51.0 415.214508 99.0 415.222504 147.0 415.230591 136.0 415.238586 84.0 595.236572 54.0 595.250427 202.0 595.264099 513.0 595.277893 850.0 595.291687 999.0 595.30542 716.0 595.319214 394.0 595.333008 123.0 596.272217 103.0 596.286011 161.0 596.299805 164.0 596.313721 106.0 596.327515 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324125 PEPMASS=551.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324125 SCANS=2586 66.999702 18.0 67.000198 16.0 85.602402 19.0 85.603104 21.0 152.990997 43.0 152.992798 94.0 152.994598 149.0 152.996399 158.0 152.998199 106.0 153.0 54.0 157.433899 17.0 157.435806 21.0 157.437698 15.0 227.0233 17.0 227.026596 45.0 227.0298 74.0 227.033096 90.0 227.036301 65.0 227.039597 36.0 245.041504 15.0 255.213898 18.0 255.217804 49.0 255.221603 168.0 255.225494 471.0 255.229401 797.0 255.2332 999.0 255.237106 753.0 255.240997 432.0 255.244904 137.0 255.248703 36.0 256.226013 15.0 256.229889 34.0 256.233795 55.0 256.237701 60.0 256.241608 41.0 256.245514 21.0 391.223907 16.0 483.23761 42.0 483.247711 144.0 483.25769 299.0 483.267792 465.0 483.277893 472.0 483.287994 307.0 483.298004 150.0 483.308105 42.0 484.2565 18.0 484.266602 30.0 484.276703 39.0 484.286804 30.0 484.296906 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324126 PEPMASS=419.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 113.0474 Da; putative annotation: N/A; putative formula: C5H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324126 SCANS=2587 58.0298 54.0 74.024696 179.0 81.397102 21.0 86.024803 85.0 87.056396 34.0 88.040398 87.0 94.347801 21.0 99.056297 158.0 101.072098 34.0 102.056 22.0 112.040497 51.0 113.860397 24.0 120.229301 23.0 123.056702 28.0 125.035599 198.0 127.051598 40.0 128.029999 30.0 128.0354 757.0 130.050995 83.0 135.056396 28.0 137.072006 32.0 141.067093 60.0 143.046204 807.0 145.061996 83.0 146.027802 44.0 146.046097 46.0 153.067307 58.0 160.007294 309.0 166.098099 26.0 167.046005 52.0 167.082596 35.0 170.0327 29.0 171.077301 25.0 177.033707 77.0 179.046295 194.0 181.061996 32.0 185.056595 37.0 187.072906 46.0 197.057404 47.0 197.820404 26.0 210.088104 205.0 254.078506 353.0 256.093506 36.0 272.089203 394.0 288.066315 129.0 306.076599 999.0 306.571198 21.0 350.036499 25.0 360.429596 24.0 419.125305 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324127 PEPMASS=679.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 338.2831 Da; putative annotation: N/A; putative formula: C22H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324127 SCANS=2588 57.0336 24.0 59.012798 345.0 71.012802 250.0 72.991898 56.0 73.028503 84.0 74.023499 20.0 75.007797 34.0 83.012497 30.0 83.049202 20.0 85.028397 68.0 87.007698 496.0 88.011002 22.0 89.023399 368.0 96.959099 73.0 97.028198 23.0 99.007599 22.0 99.044098 23.0 101.023399 576.0 111.0075 22.0 111.044098 21.0 112.984703 23.0 113.0233 165.0 119.033997 183.0 123.044403 23.0 125.023399 46.0 131.033798 41.0 137.0233 27.0 139.039093 21.0 143.033997 128.0 161.045593 83.0 177.056 20.0 179.055405 143.0 299.19989 36.0 309.238708 30.0 309.28009 999.0 310.284088 241.0 311.292206 67.0 315.194794 77.0 319.191315 22.0 323.054596 27.0 323.098389 684.0 324.100189 83.0 327.291504 23.0 331.191406 45.0 341.109314 338.0 342.112396 49.0 349.201813 23.0 355.319702 24.0 591.419495 22.0 679.386597 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324128 PEPMASS=707.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU072951 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid (delta mass: 452.204 Da; putative annotation: N/A; putative formula: C17H33N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:7460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324128 SCANS=2589 66.586998 15.0 77.039902 24.0 86.586998 14.0 91.9058 15.0 93.034698 33.0 105.034599 54.0 107.050301 865.0 121.029602 547.0 123.045197 52.0 125.060898 25.0 147.008698 80.0 149.024597 44.0 151.039993 55.0 165.019501 40.0 177.983994 17.0 181.968307 13.0 183.081696 824.0 187.134598 22.0 195.168304 13.0 197.060806 33.0 211.076797 187.0 228.297501 14.0 245.358994 14.0 255.066406 999.0 431.18811 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324129 PEPMASS=298.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-2:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324129 SCANS=2590 86.023201 18.0 93.0327 27.0 137.023102 90.0 147.043793 73.0 149.070801 26.0 150.054703 625.0 150.074402 30.0 162.054596 45.0 163.062805 28.0 178.086197 999.0 223.075699 109.0 254.118301 172.0 298.107086 66.0 298.136688 12.0 298.173309 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324130 PEPMASS=646.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 467.3658 Da; putative annotation: N/A; putative formula: C25H49N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096823_n:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324130 SCANS=2591 53.4617 130.0 55.081001 112.0 55.995098 129.0 59.012299 634.0 60.507 127.0 69.910896 130.0 71.012299 700.0 89.023201 999.0 93.032997 142.0 94.418503 151.0 101.023102 500.0 106.905197 135.0 113.023003 264.0 119.033798 388.0 137.060394 161.0 179.055298 221.0 282.280701 164.0 324.291199 158.0 348.211395 189.0 381.084808 173.0 438.358704 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324131 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 116.0472 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324131 SCANS=2592 53.265701 100.0 55.0177 181.0 57.0784 99.0 59.012501 999.0 71.012604 540.0 72.991501 152.0 73.028198 282.0 81.044701 118.0 85.028198 212.0 89.023598 119.0 101.023102 169.0 110.070801 198.0 115.0382 230.0 132.880997 101.0 132.925095 114.0 133.049301 357.0 135.029694 485.0 151.059097 132.0 238.551804 109.0 267.07251 361.0 267.108002 767.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324132 PEPMASS=308.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 79.9681 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_10:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324132 SCANS=2593 60.0284 18.0 64.572197 20.0 69.541901 18.0 73.818802 36.0 78.957397 999.0 96.958397 520.0 96.968201 235.0 108.463402 22.0 108.812599 25.0 129.875793 20.0 138.979904 249.0 155.994797 22.0 162.979294 21.0 192.990997 270.0 200.9552 20.0 211.001602 145.0 229.011002 80.0 289.541901 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324133 PEPMASS=549.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.1419 Da; putative annotation: N/A; putative formula: C14H30N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324133 SCANS=2594 58.6474 66.0 59.012501 737.0 60.577 53.0 61.544601 54.0 66.878197 56.0 68.525101 55.0 71.012497 466.0 72.991699 87.0 85.019501 62.0 89.023003 999.0 101.0233 302.0 110.931396 71.0 112.984398 193.0 113.0233 332.0 119.033798 249.0 121.4291 63.0 122.023499 83.0 130.998001 67.0 138.030701 99.0 141.765503 69.0 149.0439 80.0 161.024002 91.0 175.039307 141.0 176.341202 80.0 179.055298 155.0 184.593994 86.0 193.049805 90.0 203.071701 238.0 248.000504 117.0 339.122101 143.0 369.135803 211.0 518.716125 80.0 531.184509 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324134 PEPMASS=503.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloretin (delta mass: 230.0405 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324134 SCANS=2595 53.506901 14.0 80.623001 17.0 83.012703 19.0 84.664902 17.0 84.676399 18.0 86.470901 18.0 93.033401 52.0 101.391602 23.0 119.049103 52.0 123.0438 117.0 125.023399 78.0 137.3246 26.0 164.126297 20.0 165.056198 21.0 167.033997 853.0 168.037704 59.0 179.033905 95.0 214.270905 18.0 273.076813 999.0 274.0802 144.0 295.058807 79.0 342.544403 21.0 435.128113 141.0 457.114197 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324135 PEPMASS=725.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 546.2308 Da; putative annotation: N/A; putative formula: C38H30N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324135 SCANS=2596 59.009399 24.0 59.012501 755.0 69.033203 22.0 71.012398 568.0 72.9916 99.0 73.027901 30.0 83.012398 28.0 85.027901 77.0 87.007103 42.0 89.023003 999.0 95.012398 35.0 97.028099 119.0 99.007004 22.0 99.043602 58.0 101.023003 416.0 109.027802 34.0 113.023102 294.0 119.0336 434.0 131.033493 30.0 133.0495 62.0 135.034103 24.0 135.0439 272.0 141.018295 96.0 143.033493 51.0 149.044098 28.0 151.059998 438.0 161.0233 377.0 161.043396 78.0 161.0961 29.0 161.132507 270.0 175.059998 50.0 179.034103 148.0 179.054993 229.0 185.132904 24.0 187.111893 476.0 197.044205 78.0 203.143402 32.0 205.122498 302.0 213.054703 24.0 219.138901 23.0 229.121902 81.0 231.102493 51.0 241.050507 44.0 247.134201 69.0 249.112701 124.0 285.039795 95.0 291.126587 25.0 295.103607 53.0 313.113495 335.0 545.2229 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324136 PEPMASS=424.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 212.0019 Da; putative annotation: N/A; putative formula: C12H5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324136 SCANS=2597 79.957703 67.0 80.965599 89.0 132.046295 27.0 210.995895 14.0 212.003799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324137 PEPMASS=217.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324137 SCANS=2598 71.013901 11.0 78.959198 13.0 80.965202 22.0 87.008904 12.0 99.925903 66.0 101.024597 15.0 103.920403 17.0 113.024597 13.0 116.928703 32.0 143.071594 204.0 161.045807 13.0 172.863907 45.0 188.858902 38.0 205.861893 34.0 216.8535 29.0 227.092697 103.0 245.103806 12.0 246.808701 29.0 262.815887 24.0 263.812012 10.0 264.819885 46.0 277.791595 15.0 278.799103 71.0 279.799194 13.0 283.838989 13.0 308.809814 48.0 326.820801 14.0 350.794586 13.0 378.773193 11.0 379.085602 46.0 379.161713 999.0 379.5383 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324138 PEPMASS=637.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 444.3599 Da; putative annotation: N/A; putative formula: C29H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324138 SCANS=2599 52.576401 19.0 59.013901 361.0 61.988499 21.0 63.4072 16.0 63.561901 18.0 70.821999 30.0 71.013802 169.0 72.993103 286.0 73.029404 102.0 76.229698 18.0 78.959 60.0 84.626801 20.0 85.029404 143.0 89.024399 220.0 95.014198 27.0 99.933403 19.0 101.024399 192.0 103.003601 163.0 107.150703 23.0 113.024498 427.0 119.0354 48.0 131.034698 145.0 133.014297 52.0 152.995895 45.0 157.014694 52.0 163.025497 41.0 171.1026 69.0 171.139801 28.0 175.024506 47.0 193.012497 30.0 193.017303 18.0 193.0354 999.0 193.058395 29.0 199.170898 114.0 227.201508 33.0 253.216003 115.0 254.219696 24.0 255.232193 38.0 411.325989 19.0 413.342102 135.0 431.354401 45.0 457.334412 43.0 461.359802 26.0 475.343109 25.0 476.419708 21.0 593.40802 22.0 637.398071 789.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324139 PEPMASS=742.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 563.5286 Da; putative annotation: N/A; putative formula: C37H65N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324139 SCANS=2600 59.013901 620.0 66.140701 137.0 71.013802 562.0 89.0243 788.0 101.024902 463.0 113.024696 148.0 118.255402 112.0 119.0355 357.0 119.718597 106.0 167.452393 123.0 188.495605 115.0 253.1866 154.0 253.218002 997.0 253.250198 188.0 281.248993 999.0 282.252106 218.0 562.523071 493.0 580.531921 270.0 742.571716 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324140 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 115.0632 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324140 SCANS=2601 89.024002 47.0 101.025002 20.0 113.024803 23.0 114.055603 25.0 119.035301 70.0 143.033005 13.0 161.044907 26.0 179.055405 116.0 341.109985 999.0 456.168488 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324141 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid benzyl ester (delta mass: 354.116 Da; putative annotation: N/A; putative formula: C18H28O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324141 SCANS=2602 83.013702 10.0 85.029503 40.0 89.024399 87.0 92.026703 54.0 93.034599 351.0 93.0382 12.0 97.029503 25.0 101.024399 124.0 103.0401 124.0 107.050301 30.0 108.021698 12.0 113.024597 12.0 119.035004 69.0 121.029602 501.0 121.034698 13.0 121.037201 12.0 125.024498 176.0 127.040199 16.0 136.016693 36.0 137.024506 509.0 137.030594 14.0 137.033401 11.0 143.034897 18.0 145.050797 48.0 149.996002 13.0 151.0401 25.0 163.061203 297.0 173.498199 12.0 179.035095 14.0 197.060898 133.0 199.076599 72.0 202.078796 153.0 202.095901 40.0 202.100693 22.0 205.071899 17.0 209.060898 13.0 225.056198 10.0 227.071396 999.0 227.085297 11.0 247.082504 58.0 281.066895 26.0 289.092987 22.0 307.103607 468.0 427.124695 524.0 429.140411 34.0 581.187988 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324142 PEPMASS=372.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 177.0523 Da; putative annotation: N/A; putative formula: C4H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324142 SCANS=2603 71.013298 12.0 75.008202 118.0 85.028801 22.0 87.008003 36.0 99.008301 80.0 129.013397 14.0 129.0186 231.0 154.061401 60.0 159.028397 11.0 176.043198 13.0 177.039993 28.0 195.050095 999.0 336.080994 15.0 372.101013 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324143 PEPMASS=364.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',4',5,7-tetrahydroxyflavone (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324143 SCANS=2604 59.0131 15.0 107.014 22.0 129.041702 16.0 133.029495 145.0 149.024506 33.0 151.003693 87.0 175.039993 39.0 199.0401 54.0 201.018799 11.0 217.050293 29.0 241.050507 22.0 285.040497 999.0 364.99649 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324144 PEPMASS=367.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kaempferide CollisionEnergy:205060 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324144 SCANS=2605 63.023899 21.0 83.013802 26.0 107.013901 94.0 108.021698 12.0 120.021797 12.0 132.021805 42.0 149.996002 23.0 151.003693 257.0 163.003693 30.0 164.011597 93.0 169.014297 57.0 200.048004 11.0 202.078796 69.0 202.095703 12.0 227.035095 38.0 228.042892 22.0 240.042999 13.0 255.029907 39.0 283.025085 20.0 284.032715 865.0 299.056091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324145 PEPMASS=319.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0834 Da; putative annotation: 2-((2R)-2-Hydroxycyclohexyl)acetic acid; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324145 SCANS=2606 57.0345 23.0 58.006001 13.0 59.013901 999.0 59.016701 18.0 63.045399 12.0 64.969597 11.0 70.3619 10.0 71.013901 384.0 73.029503 41.0 83.013901 35.0 84.021797 23.0 85.029701 86.0 88.609398 13.0 89.024498 186.0 91.458603 45.0 95.013802 24.0 101.024498 172.0 106.370102 15.0 109.328201 12.0 111.081596 288.0 113.024696 82.0 115.3312 14.0 119.034897 74.0 139.076797 63.0 141.092697 19.0 153.093094 21.0 157.087097 821.0 164.704697 14.0 166.854599 14.0 199.0979 49.0 243.581207 17.0 257.505188 17.0 273.764893 16.0 316.089294 16.0 319.140686 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324146 PEPMASS=617.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 276.2088 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324146 SCANS=2607 51.687698 92.0 57.6031 104.0 57.6534 98.0 58.353401 94.0 59.013199 727.0 59.426201 95.0 64.158699 96.0 66.192101 85.0 69.3741 86.0 70.477402 90.0 71.013298 639.0 73.028999 143.0 75.247002 108.0 87.008301 144.0 89.024101 999.0 91.914398 147.0 93.008904 122.0 101.0243 734.0 112.985603 270.0 113.024498 409.0 118.460999 112.0 119.034897 263.0 125.0243 125.0 126.501198 153.0 141.234604 121.0 171.758301 117.0 179.055893 175.0 194.391006 119.0 200.508804 123.0 212.788803 124.0 216.746506 124.0 237.544006 140.0 274.622589 119.0 275.200714 215.0 293.212402 841.0 294.215912 210.0 299.697906 133.0 316.404785 118.0 351.563202 134.0 353.2966 142.0 409.068512 145.0 615.945984 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324147 PEPMASS=1145.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 568.1786 Da; putative annotation: N/A; putative formula: C32H40O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324147 SCANS=2608 109.029602 104.0 121.029602 21.0 123.045197 90.0 125.024399 553.0 133.029602 28.0 137.024506 153.0 139.040207 27.0 149.024506 53.0 151.0401 139.0 159.045303 29.0 161.024506 225.0 161.060898 43.0 162.032303 26.0 163.0401 36.0 164.011597 46.0 165.019394 51.0 175.0401 107.0 177.019394 62.0 179.035004 48.0 187.0401 84.0 188.048004 38.0 202.078796 29.0 203.071396 123.0 205.014297 33.0 205.050598 88.0 215.035004 24.0 217.050705 25.0 221.082001 31.0 227.071396 26.0 229.050598 53.0 243.029907 42.0 245.045502 48.0 245.081894 122.0 255.029907 118.0 256.037689 94.0 257.045502 30.0 269.045593 27.0 273.040588 29.0 281.045502 53.0 283.024811 27.0 285.040405 41.0 287.056 102.0 289.071686 352.0 299.056091 41.0 339.087189 43.0 407.076904 417.0 425.087494 609.0 451.10321 171.0 559.124023 25.0 577.134216 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324148 PEPMASS=379.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022911 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 198.0281 Da; putative annotation: N/A; putative formula: C9H13O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324148 SCANS=2609 59.012402 31.0 71.012199 28.0 72.7267 13.0 89.022903 62.0 94.704803 14.0 101.022598 21.0 113.022797 16.0 132.623398 14.0 179.054199 29.0 181.055206 18.0 181.070297 999.0 198.832901 57.0 222.128006 15.0 343.122589 219.0 379.098999 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324149 PEPMASS=549.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 208.0572 Da; putative annotation: N/A; putative formula: C11H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_15:scan:4558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324149 SCANS=2610 59.012299 163.0 71.012199 189.0 76.290802 33.0 89.022797 220.0 98.692703 35.0 101.022903 79.0 113.022697 79.0 119.033401 79.0 127.726997 35.0 148.691299 32.0 179.053696 242.0 193.776398 32.0 197.086594 294.0 277.466614 40.0 304.210602 53.0 337.789215 38.0 341.107788 999.0 341.154114 34.0 387.046906 38.0 403.5495 34.0 466.025513 34.0 503.161102 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324150 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.1276 Da; putative annotation: N/A; putative formula: C16H28O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324150 SCANS=2611 55.1721 28.0 59.012699 251.0 71.012901 297.0 72.249901 23.0 73.028603 46.0 75.186302 26.0 85.028397 84.0 89.017097 24.0 89.023399 817.0 89.028198 16.0 97.028503 24.0 101.023499 139.0 111.8162 24.0 113.023399 349.0 119.033401 36.0 128.034607 114.0 131.034103 999.0 142.603104 21.0 149.044998 173.0 161.044998 27.0 179.058395 26.0 191.055496 59.0 203.055298 44.0 221.067093 31.0 221.673004 34.0 263.078491 110.0 323.099213 32.0 335.099701 26.0 370.64801 22.0 391.599792 25.0 395.118805 45.0 479.910492 24.0 545.173096 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324151 PEPMASS=411.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 70.0063 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324151 SCANS=2612 51.941399 248.0 59.012798 999.0 71.012802 754.0 87.007698 365.0 89.0233 890.0 101.0233 286.0 113.023399 586.0 119.033401 396.0 128.034195 912.0 131.034607 331.0 153.064194 238.0 154.061996 442.0 184.072495 299.0 190.843994 249.0 306.201202 518.0 411.169312 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324152 PEPMASS=201.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_A2_374:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324152 SCANS=2613 59.0131 146.0 71.013199 171.0 73.0289 58.0 85.029099 31.0 89.024002 122.0 101.0242 128.0 113.024399 21.0 119.034798 24.0 131.034607 11.0 163.061401 25.0 181.071793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324153 PEPMASS=683.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.0857 Da; putative annotation: N/A; putative formula: C31H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324153 SCANS=2614 59.014 650.0 71.013901 626.0 85.029602 113.0 89.024597 519.0 101.024399 231.0 106.065697 96.0 106.603897 118.0 112.466698 114.0 113.024101 181.0 119.0355 235.0 141.269104 84.0 161.045898 200.0 179.050507 999.0 221.046204 726.0 263.039795 220.0 429.593597 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324154 PEPMASS=339.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 45.9883 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:6058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324154 SCANS=2615 113.097298 71.0 167.108002 12.0 179.108093 14.0 195.139603 14.0 215.946899 10.0 249.222397 16.0 271.227997 38.0 292.946014 24.0 293.212402 999.0 293.469086 19.0 339.1651 99.0 339.199799 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324155 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 94.0418 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324155 SCANS=2616 59.013699 375.0 60.3904 38.0 70.284103 35.0 71.013802 129.0 85.257202 34.0 89.0243 175.0 93.0345 239.0 101.024498 66.0 103.002899 33.0 107.050201 30.0 111.008797 226.0 113.024597 45.0 119.0354 66.0 147.900497 57.0 147.909103 60.0 147.916901 121.0 147.925705 96.0 147.934402 91.0 147.942093 42.0 151.001495 46.0 173.501297 69.0 174.088303 38.0 180.956497 41.0 202.078796 999.0 202.090302 13.0 202.095795 270.0 202.106796 52.0 215.730103 34.0 245.946594 37.0 265.418213 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324156 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 174.0524 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324156 SCANS=2617 59.013 100.0 71.0131 86.0 73.028801 83.0 83.049698 20.0 85.028999 23.0 89.023903 214.0 93.034203 253.0 94.037498 18.0 99.0084 40.0 99.0448 29.0 101.024101 85.0 111.044998 192.0 112.048401 14.0 113.0243 65.0 119.034798 77.0 129.019302 18.0 131.034805 19.0 137.0242 93.0 143.034805 67.0 149.045502 11.0 155.034897 115.0 156.0383 11.0 161.045303 31.0 173.045303 999.0 174.048599 84.0 179.055893 111.0 341.108887 206.0 342.112213 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324157 PEPMASS=431.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 262.2297 Da; putative annotation: N/A; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:01_Blank_st_1:scan:5514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324157 SCANS=2618 58.669601 32.0 58.763599 24.0 67.039597 25.0 81.268097 28.0 94.680801 24.0 95.115501 28.0 112.056297 23.0 122.0373 70.0 123.045197 197.0 151.0401 999.0 270.184998 28.0 289.872101 29.0 296.367615 28.0 358.173889 29.0 376.913513 26.0 417.051514 27.0 429.944397 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324158 PEPMASS=379.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:IA000418 11-HDoHE (delta mass: 36.0201 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:4632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324158 SCANS=2619 55.945599 19.0 56.683998 22.0 59.013699 129.0 63.630699 20.0 64.619598 20.0 65.037498 20.0 69.0345 24.0 69.156303 18.0 69.783798 19.0 85.709702 20.0 89.156799 23.0 93.0709 30.0 95.050102 46.0 99.804703 24.0 114.565399 23.0 119.086403 29.0 121.102097 487.0 133.102203 71.0 135.117798 46.0 149.097107 143.0 149.133499 247.0 165.092102 186.0 169.670105 23.0 173.048996 22.0 173.475204 116.0 176.084198 28.0 177.128204 63.0 193.086807 58.0 194.094894 220.0 202.078796 226.0 227.180206 26.0 281.227295 145.0 299.237488 30.0 325.217285 94.0 335.258301 57.0 343.227905 999.0 379.24881 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324159 PEPMASS=313.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0539 Da; putative annotation: N/A; putative formula: C4H12N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:5300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324159 SCANS=2620 59.012402 203.0 59.012901 448.0 59.013302 514.0 59.013699 352.0 59.014198 156.0 71.011902 163.0 71.012398 469.0 71.013 808.0 71.013603 999.0 71.014099 728.0 71.014702 392.0 72.992599 123.0 72.993202 112.0 78.957001 113.0 78.957703 331.0 78.958397 530.0 78.959 553.0 78.959702 347.0 78.960403 148.0 89.0224 251.0 89.023201 548.0 89.024002 863.0 89.024803 855.0 89.025597 534.0 89.026398 231.0 93.958099 114.0 93.959 96.0 98.060997 101.0 98.061897 110.0 101.022697 141.0 101.023697 215.0 101.024597 224.0 101.025597 161.0 115.305099 131.0 115.306297 133.0 115.307503 99.0 119.033302 112.0 119.0345 162.0 119.035698 159.0 119.036903 108.0 151.059402 170.0 151.061096 214.0 151.062897 188.0 151.064606 114.0 251.382706 116.0 251.386398 136.0 251.390198 114.0 308.291595 119.0 308.296814 141.0 308.30191 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324160 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 266.1519 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H11:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324160 SCANS=2621 59.0131 953.0 60.5149 123.0 61.3629 122.0 63.983299 129.0 64.766296 130.0 71.013298 451.0 73.029099 150.0 85.007401 245.0 89.024101 438.0 97.565498 126.0 101.024696 235.0 113.0243 248.0 125.097198 206.0 125.520302 144.0 152.084503 258.0 153.091705 999.0 159.103302 165.0 161.046295 233.0 171.962906 146.0 205.123505 324.0 283.503113 176.0 385.185303 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324161 PEPMASS=628.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 286.2874 Da; putative annotation: N/A; putative formula: C14H34N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:28M.N9:scan:14454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324161 SCANS=2622 59.013199 23.0 84.044197 139.0 100.038803 43.0 239.236099 119.0 239.240799 68.0 268.264313 28.0 294.278107 136.0 300.287598 52.0 300.292908 45.0 310.276093 179.0 310.292297 20.0 324.289703 28.0 324.293396 39.0 342.299103 999.0 343.302185 43.0 343.307892 36.0 356.316589 148.0 568.529114 180.0 568.551025 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324162 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 146.0575 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324162 SCANS=2623 59.012402 229.0 63.1325 14.0 67.137398 33.0 68.900597 13.0 71.012299 174.0 72.9916 374.0 73.027901 62.0 75.007301 15.0 83.467796 14.0 85.028 114.0 87.007301 29.0 89.022903 185.0 96.790802 17.0 97.009201 14.0 99.007202 17.0 101.023102 125.0 103.002197 195.0 113.023201 368.0 122.0382 13.0 129.018005 19.0 131.033707 126.0 133.013 69.0 157.013596 31.0 175.024307 57.0 193.034607 875.0 193.174896 15.0 246.300095 13.0 338.971405 25.0 339.009094 539.0 339.052185 21.0 339.091705 153.0 339.199188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324163 PEPMASS=719.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 378.0942 Da; putative annotation: N/A; putative formula: C12H19N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324163 SCANS=2624 51.018398 69.0 51.777802 82.0 52.476398 68.0 59.012699 285.0 61.3759 72.0 68.571999 92.0 70.401001 72.0 71.012703 296.0 73.4077 68.0 79.628998 63.0 80.889198 70.0 83.971298 83.0 85.564697 64.0 88.987503 79.0 89.023201 364.0 89.440201 71.0 97.054001 101.0 101.023201 112.0 104.587097 65.0 106.726097 86.0 113.023399 97.0 116.3452 73.0 119.033699 120.0 120.274101 71.0 121.150101 80.0 130.844604 72.0 164.520401 80.0 170.844498 82.0 179.054993 198.0 187.335297 77.0 215.031998 190.0 341.107788 999.0 349.630402 78.0 368.221405 82.0 374.937988 85.0 377.085602 536.0 389.244598 90.0 432.412903 84.0 501.077606 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324164 PEPMASS=536.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoraphanin (delta mass: 100.9534 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324164 SCANS=2625 50.830101 24.0 51.811501 22.0 51.9664 21.0 55.4496 23.0 61.9874 51.0 71.0476 22.0 74.990097 247.0 79.956596 127.0 80.964302 51.0 83.950401 25.0 84.813004 23.0 92.297096 23.0 95.951401 941.0 96.959297 999.0 99.379799 28.0 109.463898 24.0 135.4328 25.0 159.109802 31.0 165.012207 25.0 178.017593 177.0 197.902405 33.0 210.2164 24.0 216.146393 84.0 216.155304 54.0 222.863693 27.0 372.04361 121.0 391.685394 28.0 395.885895 26.0 421.017487 26.0 436.040497 203.0 512.746094 23.0 530.46228 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324165 PEPMASS=521.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 262.0441 Da; putative annotation: N/A; putative formula: C11H11N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324165 SCANS=2626 78.959198 31.0 96.969002 226.0 98.974197 55.0 138.980804 38.0 140.9823 15.0 168.989594 62.0 170.994995 28.0 199.001205 82.0 200.006699 23.0 201.004898 51.0 225.010803 10.0 259.022095 973.0 260.026306 225.0 261.026306 999.0 521.054504 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324166 PEPMASS=419.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 229.098 Da; putative annotation: N/A; putative formula: C9H16N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324166 SCANS=2627 61.986801 20.0 72.007599 76.0 118.064903 21.0 119.015503 24.0 128.049103 38.0 131.036697 35.0 144.044205 193.0 146.059998 394.0 172.039307 63.0 190.050201 999.0 191.053604 50.0 207.076706 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324167 PEPMASS=387.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 197.0898 Da; putative annotation: N/A; putative formula: C10H17NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324167 SCANS=2628 59.012299 49.0 61.9869 77.0 71.012199 26.0 72.007599 69.0 73.027802 15.0 89.022797 36.0 101.022903 26.0 113.022797 15.0 118.064903 16.0 119.015503 20.0 128.049301 43.0 131.036194 25.0 144.044296 191.0 146.059998 359.0 172.039505 53.0 190.050201 999.0 191.054306 35.0 207.076797 85.0 221.066299 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324168 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 244.0698 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324168 SCANS=2629 59.012199 12.0 61.986801 20.0 66.033501 31.0 82.028297 65.0 108.044197 27.0 110.023399 999.0 111.0187 267.0 111.026398 27.0 117.018097 22.0 122.0233 30.0 132.029099 15.0 138.0186 13.0 140.034103 172.0 152.034195 252.0 153.029297 147.0 175.042999 11.0 182.0448 19.0 200.055801 700.0 201.059402 31.0 243.062103 921.0 244.065598 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324169 PEPMASS=375.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Formyl-L-methionine (delta mass: 199.0278 Da; putative annotation: N/A; putative formula: C4H5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_D:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324169 SCANS=2630 84.044098 66.0 98.023399 182.0 99.026802 16.0 128.034103 418.0 129.037704 51.0 132.047699 18.0 176.037903 999.0 177.041397 172.0 178.032806 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324170 PEPMASS=725.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 384.0685 Da; putative annotation: N/A; putative formula: C14H20N6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324170 SCANS=2631 59.012402 410.0 68.6651 16.0 71.012398 387.0 85.027802 25.0 87.007599 48.0 89.023003 868.0 95.0121 14.0 101.022903 308.0 113.023102 319.0 118.979202 17.0 119.0336 437.0 119.042099 16.0 125.022797 16.0 131.0336 83.0 143.0233 13.0 143.033707 209.0 148.990097 88.0 149.044006 50.0 161.031403 11.0 161.044205 186.0 179.055099 671.0 203.001099 77.0 221.011597 117.0 341.10849 999.0 365.055298 54.0 383.064392 48.0 401.075989 35.0 545.117371 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324171 PEPMASS=423.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324171 SCANS=2632 58.0056 95.0 59.013599 913.0 71.013702 782.0 84.239304 51.0 85.029198 87.0 89.0242 736.0 95.013901 58.0 99.006699 54.0 101.0243 379.0 113.024399 246.0 119.034599 351.0 120.989899 48.0 121.085297 52.0 121.620499 56.0 131.034698 98.0 141.015594 79.0 143.033997 146.0 150.595795 52.0 161.045197 230.0 179.055893 999.0 180.876907 51.0 341.108795 588.0 363.089111 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324172 PEPMASS=582.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin (delta mass: 339.2547 Da; putative annotation: N/A; putative formula: C17H34N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:3902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324172 SCANS=2633 54.8806 15.0 82.148399 17.0 112.823502 15.0 166.088303 68.0 199.092804 21.0 200.075195 117.0 209.095993 25.0 243.081894 999.0 243.128906 22.0 273.837799 15.0 582.334473 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324173 PEPMASS=338.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 159.0198 Da; putative annotation: N/A; putative formula: C4H6N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_5:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324173 SCANS=2634 57.208099 30.0 59.010201 503.0 60.307598 27.0 63.912498 27.0 69.317398 32.0 71.009697 308.0 71.013 29.0 72.3283 34.0 76.563499 30.0 83.947899 33.0 85.024498 44.0 87.1511 33.0 89.019501 386.0 101.019203 197.0 113.018303 66.0 119.029198 164.0 145.1698 37.0 157.708405 34.0 168.464996 40.0 176.027298 257.0 262.145203 37.0 337.138214 999.0 338.076111 209.0 338.141907 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324174 PEPMASS=426.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of tras-4-Hydroxycinnamic acid sulfate (delta mass: 183.0555 Da; putative annotation: N/A; putative formula: C7H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324174 SCANS=2635 61.987499 48.0 80.965103 35.0 96.956902 60.0 119.0504 191.0 121.966698 29.0 124.004997 29.0 163.038193 802.0 169.035004 23.0 199.003006 62.0 229.051102 13.0 242.998398 999.0 302.072113 15.0 344.098999 32.0 426.062714 126.0 426.087311 18.0 426.159698 18.0 426.179993 54.0 426.195892 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324175 PEPMASS=250.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 59.9553 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_3:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324175 SCANS=2636 71.524101 26.0 85.028099 49.0 87.007401 202.0 88.010597 16.0 89.0233 22.0 111.007301 763.0 112.011398 84.0 129.018402 34.0 129.539795 12.0 130.998001 18.0 133.487503 13.0 169.011597 13.0 173.007599 80.0 191.018707 999.0 192.021698 138.0 193.0233 53.0 206.066803 17.0 207.060806 22.0 213.001801 15.0 250.143997 27.0 250.941406 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324176 PEPMASS=376.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 146.9937 Da; putative annotation: N/A; putative formula: CH2N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324176 SCANS=2637 72.007301 25.0 74.023201 37.0 78.957497 302.0 96.968002 379.0 118.049202 303.0 118.058701 16.0 119.052803 63.0 124.0056 305.0 126.0009 46.0 138.978302 73.0 140.010101 84.0 146.044098 25.0 152.994003 53.0 171.0047 32.0 177.032501 63.0 179.027603 11.0 193.033401 18.0 195.048904 35.0 196.052399 21.0 210.999496 222.0 214.046799 999.0 215.049194 11.0 222.465805 10.0 225.953598 23.0 229.0103 467.0 242.078003 18.0 243.964294 18.0 256.058411 37.0 286.068909 24.0 376.011902 45.0 376.098297 210.0 376.152008 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324177 PEPMASS=432.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 165.0369 Da; putative annotation: N/A; putative formula: C5H12NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324177 SCANS=2638 135.029404 544.0 136.033798 16.0 142.049103 72.0 267.071686 999.0 268.075012 36.0 432.109894 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324178 PEPMASS=496.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin-3-O-pentoside (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324178 SCANS=2639 79.989899 21.0 119.403099 25.0 137.233704 22.0 137.949799 22.0 151.001602 40.0 154.881302 21.0 171.811798 24.0 173.536102 245.0 173.555405 68.0 255.029007 37.0 271.024597 107.0 300.027191 999.0 301.033691 321.0 314.967712 23.0 433.077301 975.0 434.082214 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324179 PEPMASS=1273.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 666.3992 Da; putative annotation: N/A; putative formula: C37H54N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324179 SCANS=2640 127.4188 11.0 146.975403 10.0 173.530396 63.0 173.549301 213.0 190.717194 11.0 255.030304 19.0 283.024292 160.0 284.032715 20.0 298.048004 449.0 299.055511 248.0 300.056 16.0 607.166809 999.0 608.170227 141.0 690.769287 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324180 PEPMASS=265.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Phe (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324180 SCANS=2641 54.487999 17.0 59.012798 20.0 59.575401 15.0 73.035004 37.0 73.039703 999.0 75.007896 33.0 91.054497 27.0 96.713501 15.0 133.028503 31.0 135.044296 18.0 140.897598 16.0 147.044403 215.0 149.061005 21.0 150.036499 18.0 164.055496 37.0 164.070999 598.0 177.018997 71.0 177.054794 36.0 177.104401 38.0 219.917099 41.0 221.048996 25.0 221.053299 32.0 221.093201 767.0 229.156601 27.0 265.038208 19.0 265.07251 30.0 265.088898 17.0 265.120087 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324181 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 226.1052 Da; putative annotation: N/A; putative formula: C11H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324181 SCANS=2642 57.033901 75.0 59.013302 80.0 71.012299 159.0 71.012901 293.0 71.013496 409.0 71.014 347.0 71.014603 210.0 71.015198 81.0 72.991402 88.0 72.991997 202.0 72.992599 323.0 72.993202 329.0 72.993797 215.0 72.9944 105.0 75.008202 88.0 75.008797 91.0 85.027603 240.0 85.028397 496.0 85.029099 759.0 85.0299 726.0 85.030602 458.0 85.031403 208.0 95.012901 75.0 95.013802 87.0 95.014702 72.0 96.957802 178.0 96.958801 381.0 96.959702 599.0 96.960602 602.0 96.961502 388.0 96.962402 186.0 99.008102 77.0 99.009003 97.0 99.010002 83.0 113.0215 293.0 113.022697 635.0 113.023804 999.0 113.024902 996.0 113.0261 642.0 113.027199 309.0 113.028397 94.0 175.0242 72.0 175.026398 74.0 179.085907 88.0 179.088104 92.0 225.086197 211.0 225.089401 364.0 225.092606 465.0 225.095795 351.0 225.098999 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324182 PEPMASS=671.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 478.1485 Da; putative annotation: N/A; putative formula: C24H30O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_GE8_01_3047:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324182 SCANS=2643 90.575401 22.0 109.028702 25.0 109.996399 14.0 111.047096 31.0 133.0336 31.0 134.037994 76.0 137.995499 33.0 145.027893 22.0 149.061005 19.0 155.032196 21.0 160.0159 79.0 170.708603 24.0 175.036194 126.0 193.048706 999.0 207.063705 55.0 234.439896 11.0 235.774307 10.0 242.023605 21.0 334.076691 45.0 349.0914 422.0 350.074097 17.0 366.093506 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324183 PEPMASS=252.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 57.7795 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324183 SCANS=2644 57.033001 27.0 57.552898 16.0 59.009998 20.0 59.012501 194.0 61.984402 23.0 61.9869 242.0 67.060997 17.0 71.012199 68.0 72.9916 149.0 73.028099 40.0 75.002899 24.0 75.007202 487.0 78.957497 34.0 85.028 88.0 87.007301 89.0 89.022797 118.0 92.9263 110.0 94.923599 674.0 94.929398 43.0 99.007401 152.0 101.023003 55.0 103.002296 48.0 109.018501 18.0 110.862602 19.0 110.8964 23.0 113.023102 115.0 115.560402 21.0 124.005898 37.0 129.017899 288.0 133.012894 24.0 157.048294 19.0 159.029602 35.0 168.076599 53.0 176.8992 54.0 177.040298 55.0 178.896606 45.0 193.034195 94.0 195.031998 28.0 195.050293 999.0 195.068802 31.0 200.463394 20.0 204.577805 21.0 233.140503 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324184 PEPMASS=259.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 80.057 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324184 SCANS=2645 79.955902 15.0 96.958702 46.0 112.050102 13.0 118.028503 60.0 135.0439 825.0 146.023605 187.0 147.031296 11.0 179.034103 999.0 215.106995 43.0 258.992096 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324185 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 384.1266 Da; putative annotation: N/A; putative formula: C14H24O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324185 SCANS=2646 59.013599 163.0 71.013802 160.0 75.008698 481.0 85.029404 20.0 87.008698 39.0 89.0243 696.0 92.063499 12.0 101.0243 145.0 113.024399 207.0 119.034897 174.0 125.024101 17.0 131.035004 40.0 143.034897 223.0 145.050507 16.0 149.045502 50.0 161.045502 170.0 163.060898 11.0 179.056107 999.0 185.045303 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324186 PEPMASS=487.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.0781 Da; putative annotation: N/A; putative formula: C13H16N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324186 SCANS=2647 59.013699 37.0 67.682602 18.0 71.013802 42.0 72.993103 38.0 75.560097 23.0 85.029404 105.0 89.024002 22.0 95.013496 40.0 103.003899 64.0 113.016296 26.0 113.024399 996.0 113.0327 36.0 121.486504 21.0 128.0354 231.0 131.034805 46.0 133.014297 23.0 136.642197 23.0 175.024597 406.0 177.054993 21.0 181.993301 29.0 182.011093 42.0 182.028 999.0 182.044601 29.0 193.035294 281.0 269.092285 26.0 304.06839 59.0 311.072815 28.0 311.147308 24.0 354.682587 24.0 419.190887 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324187 PEPMASS=729.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 452.3054 Da; putative annotation: N/A; putative formula: C29H36N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VaginalFluid:scan:6105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324187 SCANS=2648 107.050102 21.0 121.029404 65.0 127.112801 88.0 129.128006 10.0 134.037292 217.0 147.009201 19.0 205.1595 26.0 233.154602 74.0 244.6707 10.0 277.120697 12.0 277.144501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324188 PEPMASS=379.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_47.1:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324188 SCANS=2649 59.013901 234.0 71.013603 165.0 79.959099 116.0 80.962303 37.0 85.027199 43.0 89.025101 305.0 89.036301 27.0 95.013298 45.0 96.6651 30.0 96.9599 999.0 97.030502 40.0 97.990997 20.0 101.0233 146.0 101.034302 21.0 113.024696 134.0 119.037399 182.0 125.021103 34.0 129.058395 35.0 130.086594 192.0 131.034698 32.0 143.031204 80.0 155.996597 58.0 157.074799 52.0 157.123505 26.0 161.043198 119.0 179.057495 241.0 181.054398 28.0 183.006607 28.0 185.020096 21.0 199.017303 101.0 217.0354 23.0 221.076096 130.0 237.092606 103.0 263.097412 25.0 267.028503 34.0 269.194397 59.0 297.15271 35.0 297.259796 35.0 299.17099 67.0 299.261597 441.0 299.296814 27.0 315.09079 27.0 332.118805 28.0 336.043488 80.0 341.110596 223.0 343.116089 57.0 378.020294 30.0 379.052612 140.0 379.073914 232.0 379.213898 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324189 PEPMASS=195.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 25.9805 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324189 SCANS=2650 78.958099 256.0 93.031898 366.0 105.033798 107.0 107.0485 54.0 108.020699 82.0 121.028801 346.0 122.036797 519.0 123.045097 999.0 136.018906 290.0 151.0392 402.0 165.016693 353.0 195.031296 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324190 PEPMASS=547.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 41.9852 Da; putative annotation: N/A; putative formula: H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324190 SCANS=2651 151.002701 51.0 178.997894 27.0 255.029602 58.0 271.024597 83.0 273.039886 10.0 300.027191 999.0 301.035004 374.0 463.086212 18.0 505.098602 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324191 PEPMASS=369.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 160.027 Da; putative annotation: N/A; putative formula: C8H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324191 SCANS=2652 57.033501 27.0 59.012798 22.0 71.012901 10.0 85.028503 376.0 129.018494 39.0 133.013397 27.0 135.044205 11.0 147.029007 33.0 179.034393 25.0 191.019104 281.0 209.029602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324192 PEPMASS=549.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324192 SCANS=2653 50.799 34.0 51.805302 35.0 59.013302 264.0 61.235699 38.0 62.885799 34.0 65.462997 35.0 66.649101 42.0 68.7453 74.0 68.746803 435.0 71.013397 242.0 73.234802 37.0 78.958801 78.0 87.008698 64.0 89.024399 635.0 96.759102 31.0 96.875603 79.0 101.024597 384.0 108.804398 36.0 112.900803 39.0 113.024597 261.0 115.040497 36.0 119.035103 163.0 132.639008 35.0 135.627701 44.0 141.247406 40.0 143.035294 57.0 153.726593 35.0 161.045502 162.0 179.056305 999.0 186.865707 183.0 188.862793 381.0 199.070602 40.0 207.501801 45.0 221.066605 428.0 231.844696 38.0 247.516098 39.0 258.066315 42.0 266.765198 42.0 372.645508 38.0 418.968994 70.0 450.939209 47.0 452.936493 214.0 458.562286 40.0 458.929901 47.0 470.948486 46.0 503.162689 817.0 512.930786 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324193 PEPMASS=347.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11-Hydroxy-.DELTA.9-tetrahydrocannabinol (delta mass: 17.9478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_18:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324193 SCANS=2654 210.925201 13.0 278.992493 58.0 300.909393 21.0 302.963501 11.0 311.201508 999.0 329.164398 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324194 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 180.0941 Da; putative annotation: N/A; putative formula: C14H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A12:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324194 SCANS=2655 59.013199 999.0 67.770103 145.0 71.013199 618.0 75.7267 145.0 76.7407 139.0 81.180801 143.0 85.028999 158.0 89.024498 883.0 91.919502 302.0 101.024399 257.0 113.024498 264.0 119.035004 166.0 123.735397 147.0 147.814896 152.0 178.955307 177.0 190.465302 159.0 237.531693 200.0 249.571396 174.0 329.140106 928.0 341.101898 292.0 341.140411 248.0 374.137085 244.0 389.164001 408.0 408.696289 170.0 491.736511 206.0 521.204773 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324195 PEPMASS=385.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 192.1062 Da; putative annotation: N/A; putative formula: C6H18N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060141:scan:4979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324195 SCANS=2656 113.102898 54.0 124.046898 13.0 131.042694 86.0 157.0681 13.0 163.129501 10.0 175.015793 48.0 193.035706 999.0 194.045807 23.0 209.119797 38.0 306.168915 40.0 341.315704 12.0 355.164886 26.0 367.1604 29.0 368.275208 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324196 PEPMASS=637.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kaempferol 3-glucuronoside (delta mass: 176.0332 Da; putative annotation: N/A; putative formula: C7H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:4519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324196 SCANS=2657 71.014099 17.0 85.029999 83.0 95.014297 45.0 99.009399 29.0 103.004204 13.0 113.025101 186.0 117.020103 13.0 129.020004 11.0 151.0047 51.0 173.476105 12.0 175.026001 53.0 229.052399 19.0 257.047485 34.0 285.042603 999.0 461.075989 463.0 637.110107 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324197 PEPMASS=381.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(7-Hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol (delta mass: 67.9865 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324197 SCANS=2658 109.028297 66.0 173.059906 24.0 241.049896 47.0 242.058899 39.0 297.114502 11.0 298.120911 137.0 313.144806 999.0 320.103607 21.0 335.127014 63.0 340.982605 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324198 PEPMASS=681.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isomaltose (delta mass: 340.0582 Da; putative annotation: N/A; putative formula: C18H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324198 SCANS=2659 55.881401 12.0 57.033001 17.0 59.012199 559.0 59.015099 28.0 64.901398 15.0 66.464302 12.0 69.033096 23.0 69.273598 13.0 71.012199 569.0 72.9916 24.0 73.027901 50.0 79.3834 14.0 81.032997 39.0 81.3703 13.0 81.695396 14.0 83.012497 35.0 85.028099 81.0 87.007202 61.0 89.022903 999.0 91.183098 18.0 95.012199 39.0 97.028099 62.0 101.022903 650.0 103.724503 14.0 112.984001 18.0 113.023003 320.0 119.0336 440.0 125.023003 423.0 131.0336 98.0 139.038498 21.0 143.0336 158.0 149.044495 31.0 161.044495 156.0 179.055405 215.0 188.662292 16.0 189.503204 14.0 221.066299 233.0 228.957397 15.0 245.066895 36.0 263.077209 69.0 296.032806 73.0 311.056213 340.0 323.098114 260.0 340.827789 16.0 341.964905 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324199 PEPMASS=823.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 630.3402 Da; putative annotation: N/A; putative formula: C33H38N14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24e:scan:6722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324199 SCANS=2660 58.004501 16.0 59.012199 122.0 71.0121 233.0 72.991402 437.0 73.027901 40.0 75.007004 18.0 83.012199 12.0 85.027702 182.0 85.032898 10.0 87.007202 29.0 89.022697 157.0 92.187103 18.0 92.193497 11.0 95.012398 42.0 96.958397 58.0 99.007202 22.0 101.022797 147.0 103.001999 164.0 103.008797 10.0 111.007103 16.0 113.022797 491.0 115.002098 12.0 129.017807 58.0 131.033493 125.0 133.012894 66.0 149.044403 11.0 157.012695 42.0 163.023193 40.0 175.023499 75.0 175.037994 10.0 193.034195 999.0 289.110687 13.0 451.16391 30.0 823.375488 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324200 PEPMASS=371.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:3326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324200 SCANS=2661 52.757198 15.0 55.017101 12.0 57.0331 45.0 57.213501 16.0 58.004601 19.0 58.063099 14.0 59.012199 38.0 71.012199 46.0 84.020203 35.0 85.020203 18.0 85.028 720.0 87.007004 20.0 89.022697 23.0 94.357498 16.0 105.653999 14.0 129.018204 50.0 133.013107 69.0 135.044601 26.0 147.028503 25.0 177.628098 17.0 179.035004 32.0 191.001694 23.0 191.018997 375.0 198.306793 17.0 209.009094 28.0 209.029694 999.0 209.050598 25.0 209.118195 18.0 253.129303 16.0 271.790588 16.0 335.851288 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324201 PEPMASS=354.892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.8721 Da; putative annotation: N/A; putative formula: C2O-1P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:5551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324201 SCANS=2662 55.017399 12.0 57.0331 86.0 59.012199 25.0 68.996696 11.0 71.012299 31.0 72.991699 11.0 75.007401 13.0 83.012398 16.0 84.020103 28.0 85.028 999.0 87.007202 10.0 89.023201 10.0 92.109497 23.0 103.002197 15.0 119.049004 22.0 129.018204 79.0 133.013397 23.0 147.028397 78.0 160.949203 10.0 163.039001 27.0 191.018906 261.0 209.0298 470.0 271.667114 10.0 321.383392 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324202 PEPMASS=203.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324202 SCANS=2663 59.012402 39.0 61.9869 38.0 71.012398 20.0 72.991699 57.0 75.007301 426.0 75.011703 13.0 87.007202 11.0 89.022903 40.0 117.017998 40.0 129.018204 32.0 134.059906 11.0 135.028702 999.0 136.031998 46.0 178.050003 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324203 PEPMASS=228.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 46.9824 Da; putative annotation: N/A; putative formula: HNS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324203 SCANS=2664 55.017502 10.0 59.012402 78.0 71.012398 101.0 73.028 34.0 79.955902 21.0 85.028099 14.0 89.023003 75.0 92.178299 19.0 96.958702 374.0 96.965103 20.0 101.023201 83.0 119.033897 15.0 163.060196 14.0 168.032593 999.0 169.036407 41.0 181.047501 12.0 181.070908 597.0 182.074799 54.0 183.075607 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324204 PEPMASS=690.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 238.2257 Da; putative annotation: N/A; putative formula: C12H26N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:14051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324204 SCANS=2665 78.957497 24.0 116.970596 39.0 140.009995 33.0 141.014801 11.0 152.994003 12.0 196.035599 18.0 255.231094 999.0 256.23349 26.0 452.276306 14.0 690.503906 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324205 PEPMASS=645.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 152.0107 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:10675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324205 SCANS=2666 53.0028 42.0 59.012901 50.0 70.918297 46.0 74.204803 41.0 78.526497 48.0 86.989899 45.0 88.070198 43.0 88.283501 49.0 89.024002 77.0 108.131798 48.0 111.364403 47.0 112.5354 51.0 112.985603 128.0 118.305099 48.0 121.0299 58.0 121.703201 50.0 123.666702 46.0 128.552902 50.0 169.014099 90.0 180.278595 48.0 184.294601 57.0 185.559402 58.0 187.040207 109.0 188.269699 47.0 223.392197 52.0 253.620499 48.0 271.024994 62.0 299.019989 296.0 301.526398 50.0 313.144196 115.0 323.093414 51.0 331.154297 229.0 333.180389 55.0 403.8927 49.0 433.841187 48.0 457.486389 52.0 460.761292 60.0 467.806702 52.0 471.86731 50.0 493.207397 999.0 494.212097 279.0 544.90332 59.0 632.621521 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324206 PEPMASS=783.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4a,6-Trimethyl-5-[(2,4,5-trihydroxy-3-methylidene-7-oxabicyclo[4.1.0]heptan-6-yl)methyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (delta mass: 392.2187 Da; putative annotation: N/A; putative formula: C26H34O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8207:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324206 SCANS=2667 137.062897 13.0 221.151199 17.0 261.148712 11.0 271.172485 14.0 275.166107 95.0 293.187012 22.0 305.174591 30.0 311.200287 33.0 315.194794 13.0 333.170105 28.0 345.2117 18.0 355.189514 52.0 373.203491 35.0 391.213287 999.0 392.215607 57.0 409.225006 16.0 783.432129 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324207 PEPMASS=841.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 332.1813 Da; putative annotation: N/A; putative formula: C20H28O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8204:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324207 SCANS=2668 113.026497 10.0 117.034302 58.0 119.049599 186.0 125.023399 28.0 139.040405 51.0 145.029404 454.0 146.030502 11.0 157.050797 16.0 161.046707 20.0 163.039795 999.0 164.040604 13.0 165.056396 56.0 183.068207 42.0 201.077103 10.0 329.097198 13.0 345.11731 11.0 509.166199 475.0 510.172791 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324208 PEPMASS=963.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169148-03_C22H26O12_Benzoic acid, 4-hydroxy-, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester (delta mass: 482.1494 Da; putative annotation: N/A; putative formula: C22H26N8O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8234:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324208 SCANS=2669 93.032097 75.0 108.019302 23.0 111.043098 45.0 113.026001 23.0 119.036003 23.0 121.446198 14.0 136.014694 137.0 137.023804 999.0 138.023804 39.0 151.036407 14.0 161.024796 17.0 161.0448 32.0 163.038193 21.0 179.056396 18.0 181.047699 51.0 257.076202 13.0 301.071289 480.0 302.076202 18.0 343.111511 19.0 481.134491 350.0 482.141693 36.0 483.147003 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324209 PEPMASS=493.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 342.1312 Da; putative annotation: N/A; putative formula: C16H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324209 SCANS=2670 51.829201 69.0 55.0368 67.0 56.2785 63.0 59.013901 924.0 68.575104 64.0 68.995796 200.0 71.013901 441.0 73.029503 182.0 78.958702 79.0 85.029404 127.0 87.045197 96.0 89.024498 333.0 91.458801 99.0 97.029602 86.0 101.024399 331.0 104.765999 75.0 112.985901 105.0 119.034897 103.0 135.082108 74.0 151.061707 324.0 153.092194 999.0 167.1082 157.0 175.061203 76.0 176.392197 86.0 179.056396 109.0 180.114105 76.0 195.102905 324.0 313.114594 276.0 368.695404 98.0 493.192993 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324210 PEPMASS=327.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C - 40.0 eV (delta mass: 152.0107 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324210 SCANS=2671 50.8535 24.0 58.576199 23.0 59.013901 296.0 71.013802 284.0 72.993103 40.0 78.959198 79.0 79.968102 28.0 82.484802 29.0 83.515404 27.0 84.763397 25.0 85.029701 43.0 85.182404 31.0 87.008797 999.0 87.901299 28.0 88.274696 30.0 89.424004 27.0 91.4589 161.0 91.464996 66.0 107.014 43.0 115.0037 633.0 121.019699 40.0 124.0168 80.0 125.023903 68.0 135.839493 33.0 175.024902 820.0 231.747101 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324211 PEPMASS=387.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.6811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324211 SCANS=2672 59.012402 176.0 61.987 12.0 66.081299 14.0 71.012299 50.0 89.023201 173.0 101.023003 62.0 113.023201 54.0 119.033997 84.0 131.034195 18.0 141.016006 109.0 142.018799 15.0 143.033997 52.0 149.044495 17.0 161.0448 68.0 179.055603 293.0 229.195602 11.0 255.231995 10.0 277.218506 11.0 279.2323 294.0 280.237305 44.0 283.244385 35.0 283.265411 992.0 284.267395 176.0 305.251007 15.0 327.232391 82.0 328.237 17.0 341.10849 999.0 342.111694 76.0 387.257385 19.0 387.293213 34.0 387.3302 18.0 388.156494 45.0 388.253906 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324212 PEPMASS=745.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 404.1685 Da; putative annotation: N/A; putative formula: C18H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:4731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324212 SCANS=2673 57.033798 13.0 58.005299 43.0 59.013199 260.0 59.9846 12.0 71.013397 402.0 72.992699 118.0 82.983299 10.0 83.013496 23.0 85.029198 69.0 87.008499 24.0 89.0242 392.0 95.013901 37.0 99.045303 100.0 101.024498 165.0 111.045502 17.0 113.024399 144.0 119.035004 161.0 135.117493 19.0 138.031494 10.0 139.781693 10.0 139.804398 11.0 143.034897 42.0 149.024094 23.0 149.045593 13.0 161.045502 51.0 161.097504 34.0 164.048004 46.0 179.056396 242.0 179.070908 13.0 179.108002 242.0 201.495499 11.0 208.037796 17.0 223.0616 34.0 223.097702 827.0 241.072296 36.0 291.648499 11.0 303.886688 11.0 318.950195 12.0 359.170685 26.0 382.530304 10.0 403.163086 999.0 639.806396 13.0 687.80957 14.0 739.001709 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324213 PEPMASS=743.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 402.1371 Da; putative annotation: N/A; putative formula: C20H26N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run467:scan:5081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324213 SCANS=2674 59.013302 83.0 71.013397 104.0 87.008499 13.0 89.0242 270.0 101.024399 117.0 113.024498 64.0 119.035004 147.0 131.034607 15.0 143.035294 28.0 149.045395 15.0 161.045593 28.0 179.056198 105.0 341.108795 999.0 401.130188 707.0 683.227112 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324214 PEPMASS=743.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 402.1369 Da; putative annotation: N/A; putative formula: C27H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324214 SCANS=2675 58.005299 35.0 59.0103 20.0 59.013199 263.0 71.013397 347.0 72.992599 58.0 83.013702 12.0 85.029099 57.0 87.008598 32.0 89.0242 424.0 95.014 12.0 101.024399 227.0 102.209297 11.0 113.024498 130.0 116.7873 11.0 119.035004 145.0 143.034302 13.0 161.045502 11.0 162.921402 10.0 179.055893 40.0 341.108795 999.0 401.129395 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324215 PEPMASS=353.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 222.023 Da; putative annotation: N/A; putative formula: C6H11N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324215 SCANS=2676 70.030098 22.0 78.793297 12.0 82.750603 12.0 95.025902 20.0 108.339897 10.0 111.021004 39.0 113.037003 367.0 114.020699 160.0 129.092194 12.0 131.0466 999.0 157.440308 11.0 173.054596 28.0 182.047607 26.0 183.050705 23.0 199.032593 64.0 203.217804 13.0 249.482407 12.0 285.081909 253.0 286.461487 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324216 PEPMASS=431.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 172.0143 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:4:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324216 SCANS=2677 78.959503 350.0 96.970497 999.0 138.979996 54.0 168.9897 30.0 171.005295 34.0 198.999298 29.0 259.022797 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324217 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 176.0421 Da; putative annotation: N/A; putative formula: C2N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060084:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324217 SCANS=2678 131.471695 14.0 131.480804 14.0 131.485992 10.0 131.500504 15.0 131.5065 16.0 131.513596 20.0 175.024704 146.0 201.091797 27.0 215.1073 18.0 218.094696 40.0 233.117996 208.0 250.121002 40.0 259.097504 13.0 265.144409 87.0 277.108093 106.0 309.113586 14.0 309.134003 999.0 467.156586 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324218 PEPMASS=137.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 27.0094 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324218 SCANS=2679 77.012901 39.0 79.0159 10.0 79.028503 15.0 80.023903 31.0 81.044197 26.0 82.015701 12.0 82.028297 66.0 82.039497 29.0 83.023598 64.0 83.031601 12.0 91.028397 11.0 92.012604 51.0 92.023804 14.0 93.007797 16.0 93.032997 999.0 93.044601 32.0 94.028297 53.0 94.039703 18.0 95.012398 20.0 95.023598 93.0 96.007599 186.0 96.018501 17.0 97.026604 94.0 106.039497 15.0 107.023697 43.0 107.034897 34.0 107.042801 30.0 108.019402 21.0 108.044098 17.0 109.027802 20.0 109.039299 90.0 109.047401 97.0 110.023399 79.0 110.0345 232.0 110.042603 66.0 119.023598 268.0 119.0345 19.0 119.042999 17.0 122.035103 16.0 136.014893 26.0 137.022995 459.0 137.034195 219.0 137.045105 52.0 137.053894 21.0 137.070404 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324219 PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:2540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324219 SCANS=2680 85.027802 15.0 87.043503 78.0 171.101303 12.0 201.112305 80.0 223.169907 281.0 235.170303 29.0 275.202515 34.0 293.212402 60.0 309.206299 13.0 311.2229 999.0 347.186096 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324220 PEPMASS=790.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 404.0862 Da; putative annotation: N/A; putative formula: C10H22N4O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324220 SCANS=2681 74.990097 43.0 79.957298 12.0 95.9515 61.0 96.959702 189.0 97.948898 10.0 144.0495 15.0 259.014008 22.0 386.058899 999.0 387.06189 152.0 388.058105 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324221 PEPMASS=667.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 206.0938 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:11337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324221 SCANS=2682 53.897099 33.0 55.037998 33.0 59.013199 41.0 60.6091 36.0 66.271698 36.0 68.283798 39.0 74.152199 43.0 83.049797 221.0 84.705399 47.0 86.241898 39.0 87.566498 51.0 90.197403 43.0 93.034302 106.0 94.967598 41.0 100.184196 40.0 109.029503 43.0 112.985603 60.0 117.028297 43.0 120.9506 53.0 121.029602 207.0 140.665894 37.0 141.7966 36.0 189.092194 138.0 190.095596 49.0 203.107697 66.0 205.087006 432.0 206.090607 79.0 311.128998 999.0 312.132202 224.0 391.094208 44.0 408.709686 60.0 427.434387 43.0 451.90329 47.0 457.8573 50.0 465.355194 43.0 527.752686 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324222 PEPMASS=771.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 430.1836 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324222 SCANS=2683 57.033798 13.0 58.005402 58.0 59.013199 297.0 59.984501 13.0 71.013397 384.0 72.992699 68.0 83.0131 16.0 85.029198 100.0 87.0084 40.0 89.0242 442.0 95.013702 42.0 99.045097 97.0 101.017998 11.0 101.024498 197.0 113.024597 152.0 119.035004 176.0 131.034607 20.0 143.0345 31.0 149.045807 13.0 150.068405 15.0 151.003799 49.0 161.045593 63.0 161.133606 98.0 179.056305 258.0 187.113403 20.0 199.039993 15.0 205.123398 329.0 205.142807 16.0 215.035797 11.0 227.034607 23.0 243.0298 22.0 249.113297 582.0 255.030197 33.0 271.024902 387.0 299.019806 455.0 300.027313 61.0 301.035614 92.0 385.187286 77.0 429.176697 999.0 462.082886 24.0 463.088409 16.0 609.146606 102.0 771.200012 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324223 PEPMASS=659.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FA 18:1+3O (delta mass: 330.2407 Da; putative annotation: N/A; putative formula: C18H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F6:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324223 SCANS=2684 99.081398 16.0 171.102493 45.0 183.138397 22.0 211.134003 167.0 229.144608 123.0 329.233612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324224 PEPMASS=768.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 589.5462 Da; putative annotation: N/A; putative formula: C39H67N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098488_n:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324224 SCANS=2685 52.612999 256.0 59.012299 960.0 65.383598 287.0 65.989799 312.0 70.961601 248.0 71.012398 624.0 82.290001 308.0 89.023003 999.0 100.118202 301.0 101.022499 331.0 113.023003 342.0 113.806099 315.0 119.033501 533.0 130.852295 266.0 148.046402 350.0 166.740005 352.0 177.846298 294.0 281.284912 368.0 588.535889 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324225 PEPMASS=229.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3`-Biphenol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324225 SCANS=2686 141.127396 19.0 157.064804 12.0 167.106903 22.0 184.052094 20.0 185.060196 999.0 185.117096 16.0 211.097 21.0 221.967804 11.0 229.0504 289.0 229.106796 46.0 229.144806 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324226 PEPMASS=659.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (Z)-9,12,13-Trihydroxyoctadec-15-enoic acid (delta mass: 330.2412 Da; putative annotation: N/A; putative formula: C19H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324226 SCANS=2687 99.080498 28.0 127.111801 24.0 139.112 93.0 157.122696 19.0 171.101898 290.0 183.138199 10.0 211.133606 84.0 229.143997 65.0 293.212097 13.0 311.221588 12.0 329.233398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324227 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0791 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098335_n:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324227 SCANS=2688 59.012501 769.0 70.404701 149.0 71.012299 469.0 82.5532 158.0 85.028198 418.0 89.023003 999.0 101.023201 357.0 108.3657 145.0 111.482903 147.0 113.023399 268.0 123.308601 167.0 133.217606 196.0 147.098999 140.0 156.383896 172.0 184.867905 166.0 191.071304 404.0 200.136703 189.0 323.419403 189.0 324.493591 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324228 PEPMASS=640.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 334.0992 Da; putative annotation: N/A; putative formula: C24H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:3751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324228 SCANS=2689 72.048203 38.0 74.023499 80.0 85.461304 29.0 85.610603 26.0 86.023102 63.0 92.507797 24.0 107.286697 26.0 128.034607 518.0 143.0448 744.0 145.060303 29.0 146.044693 78.0 152.170395 26.0 153.066406 43.0 160.006104 325.0 167.045395 32.0 177.033295 119.0 179.0448 217.0 185.055405 39.0 197.056198 66.0 210.087097 292.0 218.028595 25.0 228.099304 29.0 254.078094 443.0 255.114807 133.0 272.088104 605.0 273.087006 33.0 288.067291 172.0 296.507202 28.0 306.079193 999.0 307.077393 74.0 325.723999 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324229 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 333.9803 Da; putative annotation: N/A; putative formula: C15H12OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 15 eV:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324229 SCANS=2690 85.028702 37.0 111.007698 519.0 112.011803 28.0 117.0187 65.0 129.018295 71.0 154.997192 225.0 156.000793 12.0 173.007797 721.0 174.011795 48.0 175.012802 12.0 189.979095 11.0 190.981995 16.0 191.018295 999.0 191.054596 640.0 192.021805 71.0 192.057907 59.0 193.023605 27.0 193.063705 17.0 194.9599 14.0 195.0513 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324230 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 94.0172 Da; putative annotation: N/A; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324230 SCANS=2691 57.0345 131.0 59.013802 702.0 69.034698 112.0 71.014 592.0 72.993202 455.0 73.029602 394.0 75.008904 383.0 78.959099 148.0 80.965401 95.0 81.034599 135.0 83.014 171.0 85.029602 746.0 87.008904 583.0 89.024597 263.0 95.014099 101.0 96.960197 287.0 97.029503 170.0 99.008904 423.0 99.045197 158.0 100.040604 196.0 101.024597 395.0 103.003998 129.0 109.029701 100.0 111.008797 203.0 111.045403 113.0 112.040604 105.0 113.024597 999.0 115.040398 153.0 117.019501 86.0 124.040497 129.0 125.024696 113.0 125.060997 83.0 126.056099 85.0 127.040199 197.0 129.019501 238.0 138.056305 83.0 139.040405 112.0 143.035202 323.0 149.061295 84.0 163.076797 92.0 189.092102 130.0 193.071701 150.0 217.915207 99.0 233.118607 104.0 295.119385 89.0 339.072906 87.0 339.105713 140.0 383.063507 172.0 383.099304 482.0 383.123505 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324231 PEPMASS=589.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Glu (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C19H15N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324231 SCANS=2692 118.053101 35.0 128.033997 82.0 141.064499 19.0 185.056595 73.0 185.098999 15.0 203.066406 46.0 229.084106 89.0 247.093307 999.0 352.853088 40.0 480.983093 18.0 516.798584 61.0 534.819397 12.0 588.954712 58.0 589.224609 39.0 589.243713 91.0 589.26947 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324232 PEPMASS=691.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 479.9393 Da; putative annotation: N/A; putative formula: C20H17PS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324232 SCANS=2693 79.956802 488.0 80.9646 352.0 92.050301 12.0 92.079498 28.0 92.086197 41.0 103.919998 14.0 104.927902 69.0 123.045097 33.0 131.037598 15.0 132.045395 122.0 135.044205 10.0 152.895004 300.0 196.044006 11.0 203.001495 52.0 203.975006 17.0 212.002197 999.0 213.005295 93.0 213.997894 38.0 221.985901 70.0 223.061203 13.0 267.937897 90.0 276.001587 34.0 283.931885 130.0 398.973511 69.0 462.968414 31.0 478.932007 97.0 479.934387 17.0 496.940399 72.0 611.984009 47.0 612.987488 14.0 691.94397 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324233 PEPMASS=433.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 236.0902 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324233 SCANS=2694 59.012402 26.0 60.009499 14.0 62.198399 11.0 65.6091 12.0 69.449898 14.0 77.294998 14.0 79.396202 12.0 80.500298 13.0 85.064301 16.0 89.023003 13.0 91.863899 16.0 113.887199 15.0 114.401604 16.0 123.007797 21.0 131.070007 89.0 138.030899 82.0 153.054703 85.0 166.997498 22.0 182.021194 308.0 197.044907 999.0 201.076706 16.0 297.331299 16.0 433.13269 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324234 PEPMASS=428.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin (delta mass: 185.0701 Da; putative annotation: N/A; putative formula: C9H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324234 SCANS=2695 80.617401 12.0 83.613503 10.0 100.041298 12.0 112.040802 157.0 162.840302 11.0 165.103699 11.0 166.087906 59.0 199.091797 21.0 200.076096 121.0 209.094406 33.0 243.049194 24.0 243.081802 999.0 247.893799 13.0 324.141693 15.0 326.12149 11.0 344.36969 11.0 370.233185 56.0 428.148987 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324235 PEPMASS=767.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gluconapin (delta mass: 395.0332 Da; putative annotation: N/A; putative formula: C18H13N5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324235 SCANS=2696 74.989502 50.0 74.990097 93.0 74.9907 129.0 74.991402 106.0 74.991997 64.0 74.992599 25.0 79.956497 40.0 79.957199 57.0 79.957901 49.0 79.958504 29.0 95.949997 39.0 95.950897 81.0 95.951797 126.0 95.952599 125.0 95.953499 81.0 95.954399 39.0 96.9561 26.0 96.957001 95.0 96.957901 312.0 96.958801 573.0 96.959801 811.0 96.960701 705.0 96.961601 431.0 96.962502 178.0 96.963402 50.0 130.031906 26.0 130.033401 29.0 195.030106 23.0 195.0327 33.0 195.035294 29.0 259.009888 36.0 259.013885 40.0 259.017792 28.0 372.014191 33.0 372.020996 117.0 372.027802 386.0 372.034607 709.0 372.041412 999.0 372.048187 861.0 372.054993 523.0 372.061798 211.0 372.068604 59.0 373.03009 32.0 373.036896 59.0 373.043793 85.0 373.050598 75.0 373.057404 46.0 404.621399 23.0 404.629211 35.0 404.636902 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324236 PEPMASS=375.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU026052 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324236 SCANS=2697 79.957298 50.0 83.050003 22.0 111.081596 21.0 145.0298 14.0 145.050598 18.0 151.123306 10.0 173.081802 21.0 211.041107 11.0 227.071701 114.0 228.042892 50.0 228.981598 27.0 264.009491 14.0 290.997101 33.0 292.005005 19.0 307.028595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324237 PEPMASS=233.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324237 SCANS=2698 51.1366 15.0 58.164001 14.0 61.005798 13.0 66.0513 15.0 75.007599 84.0 79.770203 14.0 80.3685 15.0 82.225098 14.0 84.630402 14.0 87.007698 17.0 97.4813 15.0 99.007698 14.0 99.059601 12.0 101.809196 12.0 105.018097 73.0 106.142403 13.0 111.314697 15.0 126.987801 18.0 129.018494 28.0 135.0289 76.0 142.982498 16.0 147.029205 24.0 154.983093 28.0 165.039505 999.0 175.674194 16.0 182.205002 15.0 184.993607 28.0 185.185303 15.0 215.003906 21.0 225.466599 16.0 231.514603 14.0 233.015106 40.0 233.153702 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324238 PEPMASS=271.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 42.0115 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:31_b1t3_wt:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324238 SCANS=2699 54.798401 12.0 65.049103 14.0 67.019203 11.0 72.064598 12.0 86.655403 13.0 112.563797 11.0 116.049599 23.0 163.672699 13.0 214.075195 27.0 227.119705 97.0 229.098297 999.0 230.8396 21.0 253.144302 18.0 271.109711 200.0 271.141998 20.0 271.157593 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324239 PEPMASS=365.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-2-E190_IR002_223:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324239 SCANS=2700 99.080002 28.0 127.111397 12.0 171.101593 30.0 183.138 35.0 211.133499 142.0 229.143997 82.0 327.21759 79.0 329.233398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324240 PEPMASS=523.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 182.0795 Da; putative annotation: N/A; putative formula: C7H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324240 SCANS=2701 51.829201 13.0 58.835701 12.0 59.012501 120.0 60.129601 12.0 64.219597 12.0 71.012497 346.0 72.991699 43.0 85.028 32.0 87.007202 47.0 88.401199 17.0 89.023102 556.0 101.023201 274.0 113.023399 132.0 116.927299 48.0 119.033798 186.0 131.034103 37.0 143.033798 70.0 149.044693 24.0 153.055496 14.0 158.250504 15.0 161.044601 76.0 179.055298 297.0 181.014801 13.0 181.071106 84.0 182.110001 15.0 191.054993 34.0 283.644501 14.0 302.838409 16.0 315.107391 29.0 341.109009 999.0 356.592804 19.0 371.248688 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324241 PEPMASS=526.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrocidine B (delta mass: 37.974 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:19890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324241 SCANS=2702 93.038101 25.0 147.042694 47.0 149.104095 32.0 189.055603 160.0 247.122299 41.0 255.221603 83.0 279.236206 670.0 280.230988 217.0 292.197601 88.0 297.260803 134.0 309.210999 91.0 351.228088 145.0 376.225708 151.0 393.237305 487.0 394.240387 694.0 445.275787 382.0 482.388397 85.0 488.280914 999.0 490.293701 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324242 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 290.2239 Da; putative annotation: N/A; putative formula: C13H31N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:7856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324242 SCANS=2703 71.048599 15.0 108.019798 11.0 121.028297 36.0 122.0364 44.0 123.035103 12.0 123.0438 192.0 135.043793 24.0 149.0233 100.0 150.0186 14.0 150.031006 481.0 151.038803 999.0 152.042297 15.0 154.025894 12.0 163.039307 19.0 164.046906 12.0 165.040298 10.0 165.054504 278.0 235.1698 62.0 275.200806 50.0 293.211395 94.0 427.248413 557.0 428.252686 21.0 459.271301 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324243 PEPMASS=443.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Warfarin (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324243 SCANS=2704 50.723 84.0 51.1828 83.0 54.137299 81.0 54.1506 78.0 55.429798 80.0 57.034 173.0 57.0387 81.0 57.049599 77.0 58.381001 95.0 60.1908 102.0 69.4114 80.0 70.487396 73.0 70.745399 78.0 80.337303 85.0 80.883102 79.0 88.170502 81.0 93.9011 82.0 102.956802 143.0 117.034698 117.0 117.882301 81.0 161.0242 976.0 178.128403 77.0 211.423096 121.0 223.885895 87.0 250.063507 999.0 281.508392 82.0 307.096588 251.0 343.00061 84.0 430.281097 84.0 436.345886 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324244 PEPMASS=207.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 16.0054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:3709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324244 SCANS=2705 55.017899 15.0 57.033501 52.0 59.012798 83.0 68.994698 21.0 71.012703 83.0 72.991997 25.0 78.8423 11.0 83.023903 19.0 84.020599 14.0 85.028397 999.0 86.131599 10.0 87.007599 20.0 89.0233 61.0 92.029701 11.0 92.695099 15.0 96.959099 55.0 99.007599 13.0 103.002502 25.0 112.984802 51.0 115.002602 13.0 118.941002 45.0 129.018204 89.0 133.013199 125.0 133.465393 13.0 147.028793 58.0 154.861893 10.0 160.750107 10.0 162.954697 20.0 165.604004 13.0 171.831802 11.0 173.008301 18.0 180.965195 45.0 182.056107 16.0 191.018997 475.0 191.729507 11.0 205.313995 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324245 PEPMASS=310.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 177.9852 Da; putative annotation: N/A; putative formula: C7H4N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:5034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324245 SCANS=2706 71.013397 197.0 72.992699 88.0 89.0243 31.0 94.980499 19.0 96.976196 79.0 115.003601 581.0 129.754593 10.0 130.980896 10.0 133.014297 999.0 136.985794 22.0 173.080002 11.0 174.970306 30.0 176.967102 16.0 183.012299 33.0 194.976501 13.0 250.978699 18.0 290.982605 20.0 310.995514 85.0 311.096802 13.0 311.168091 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324246 PEPMASS=570.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 391.1871 Da; putative annotation: N/A; putative formula: C16H30N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:3948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324246 SCANS=2707 58.005501 16.0 59.013199 158.0 71.013298 255.0 72.992599 35.0 85.029198 37.0 87.008598 18.0 89.0242 313.0 101.024399 122.0 113.024498 97.0 119.034897 114.0 121.029602 28.0 122.085503 999.0 123.045097 34.0 143.035202 21.0 161.0457 33.0 179.056107 248.0 285.097992 672.0 323.098297 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324247 PEPMASS=623.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 454.1093 Da; putative annotation: N/A; putative formula: C17H22N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324247 SCANS=2708 52.512199 118.0 55.850201 127.0 67.586899 162.0 67.865997 148.0 95.538902 142.0 122.035896 171.0 123.043297 390.0 151.038895 999.0 201.218201 154.0 258.654694 148.0 285.131195 184.0 460.262299 188.0 504.444214 146.0 550.080872 152.0 555.172913 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324248 PEPMASS=625.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 474.3351 Da; putative annotation: N/A; putative formula: C30H50S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:6389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324248 SCANS=2709 50.638401 34.0 50.917702 34.0 52.410198 29.0 59.012501 160.0 69.3022 102.0 69.306503 175.0 71.012497 296.0 78.957802 40.0 81.033302 78.0 89.023102 103.0 90.790802 35.0 96.777901 85.0 96.783997 31.0 97.064598 59.0 101.023102 179.0 111.824303 35.0 137.095795 102.0 137.236206 39.0 149.705597 42.0 151.059906 999.0 169.5495 37.0 195.816299 36.0 293.212585 42.0 311.222504 473.0 313.144196 132.0 457.726013 35.0 554.770325 40.0 625.383606 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324249 PEPMASS=610.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 269.2351 Da; putative annotation: N/A; putative formula: C16H31NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:4953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324249 SCANS=2710 59.009998 30.0 59.013802 782.0 71.013802 691.0 73.029503 156.0 81.0345 18.0 83.013901 25.0 85.029503 106.0 87.008904 50.0 89.017197 22.0 89.018799 15.0 89.024399 999.0 89.031799 22.0 90.056198 16.0 95.013901 28.0 97.0299 42.0 99.008904 36.0 101.015602 26.0 101.018204 12.0 101.024399 992.0 111.008904 26.0 113.024399 398.0 115.902901 14.0 119.035004 469.0 125.024498 111.0 131.035004 114.0 141.019394 21.0 141.181793 14.0 143.035004 181.0 149.045593 30.0 159.030304 33.0 161.045593 393.0 175.579803 15.0 179.055893 452.0 179.075195 26.0 195.174393 17.0 213.185593 87.0 221.066696 327.0 233.066498 31.0 238.2173 46.0 245.067505 57.0 254.214096 32.0 255.577499 13.0 263.076813 98.0 273.782288 16.0 286.196808 24.0 286.238586 654.0 323.098694 37.0 444.630493 14.0 448.29071 515.0 610.343018 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324250 PEPMASS=445.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 168.0017 Da; putative annotation: N/A; putative formula: C2H4N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:9:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324250 SCANS=2711 70.0289 26.0 71.049004 27.0 71.743401 12.0 77.680199 11.0 78.403603 11.0 87.055603 29.0 88.575401 13.0 128.016907 30.0 130.032806 95.0 130.086807 15.0 146.081604 613.0 147.058899 59.0 185.130005 11.0 201.984406 10.0 203.046295 11.0 217.1194 229.0 275.107605 109.0 277.123291 999.0 277.856598 11.0 309.09671 22.0 354.300507 13.0 398.426605 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324251 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 156.0786 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324251 SCANS=2712 59.012199 29.0 59.013699 999.0 64.468201 24.0 65.414398 25.0 71.013802 296.0 72.992996 38.0 73.029503 30.0 76.4981 23.0 85.029404 93.0 87.008904 29.0 89.024399 384.0 93.070999 426.0 95.014 37.0 96.969803 37.0 99.008797 33.0 101.024498 154.0 111.045197 48.0 111.081596 60.0 112.9879 42.0 113.024498 144.0 119.035103 226.0 137.024506 78.0 138.056 39.0 143.035294 36.0 144.288696 27.0 153.055801 49.0 155.071503 276.0 161.0457 63.0 167.071396 78.0 173.009094 67.0 173.497894 75.0 174.016998 428.0 175.024994 29.0 177.019608 41.0 179.034897 23.0 179.056107 121.0 201.070496 24.0 202.044296 60.0 202.078796 961.0 202.101196 100.0 211.061096 102.0 240.959702 25.0 249.792007 26.0 271.082489 121.0 299.077515 112.0 335.134888 837.0 335.170288 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324252 PEPMASS=607.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.3671 Da; putative annotation: N/A; putative formula: C28H49N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324252 SCANS=2713 56.48 63.0 56.591099 58.0 58.240101 72.0 59.009602 80.0 59.012402 942.0 59.346901 68.0 61.663101 52.0 63.336601 55.0 64.307404 54.0 64.570198 51.0 71.012398 594.0 71.248001 68.0 72.991699 659.0 73.953697 55.0 77.403503 68.0 84.423599 60.0 85.027802 117.0 89.023003 999.0 92.555298 70.0 101.023201 500.0 105.017799 203.0 112.9842 212.0 113.023102 218.0 119.033897 448.0 143.034897 82.0 161.008301 289.0 171.1017 70.0 179.055206 263.0 181.260193 63.0 215.419098 73.0 291.197693 250.0 295.228088 184.0 297.245911 121.0 297.562103 73.0 309.207703 143.0 311.224396 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324253 PEPMASS=607.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:4497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324253 SCANS=2714 50.959202 24.0 51.698502 28.0 52.4757 24.0 57.516399 29.0 58.005402 36.0 59.0131 253.0 71.013397 346.0 72.992599 77.0 73.030197 28.0 80.371597 29.0 85.029099 107.0 86.025299 31.0 86.649902 32.0 89.024101 257.0 95.013199 30.0 99.045197 102.0 100.227798 37.0 101.024597 131.0 110.854202 32.0 113.024597 167.0 119.035004 104.0 129.455505 35.0 221.1539 159.0 265.144501 541.0 290.86969 36.0 307.15451 36.0 427.195801 134.0 445.208405 999.0 570.391479 41.0 607.259521 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324254 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.043 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_A_Cellulomonas_sp_URHD0024______Run55:scan:3431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324254 SCANS=2715 57.033298 367.0 57.888 76.0 59.012501 385.0 66.661003 79.0 71.012398 360.0 73.027901 113.0 89.023102 513.0 90.866203 95.0 99.043602 374.0 101.0233 206.0 111.443001 91.0 113.023201 190.0 118.485497 81.0 161.044693 999.0 179.055496 193.0 252.563705 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324255 PEPMASS=689.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 336.2319 Da; putative annotation: Prostaglandin E1; putative formula: C20H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324255 SCANS=2716 109.066002 24.0 113.097397 35.0 123.081802 15.0 137.097305 47.0 177.128906 15.0 185.1185 16.0 191.144501 79.0 209.118805 46.0 217.123596 13.0 219.175797 52.0 221.118698 65.0 223.134293 52.0 235.134399 411.0 273.222992 326.0 275.202606 16.0 297.152313 10.0 299.202393 18.0 317.213013 999.0 335.223694 240.0 353.234314 56.0 653.44458 24.0 671.452576 14.0 689.463684 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324256 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 116.0483 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324256 SCANS=2717 55.019402 40.0 55.029598 16.0 57.037498 104.0 58.8344 57.0 59.0168 999.0 59.0504 62.0 59.061501 30.0 69.037498 81.0 71.016098 267.0 71.032501 18.0 71.036499 12.0 71.058403 30.0 72.020699 49.0 73.001198 37.0 73.030197 49.0 78.960602 124.0 83.016098 49.0 85.0299 195.0 87.009804 64.0 87.045601 321.0 87.060699 11.0 87.066498 20.0 89.026703 304.0 95.014099 35.0 97.004402 102.0 97.029602 35.0 97.999298 14.0 98.947098 14.0 101.022499 105.0 110.984299 155.0 113.0233 57.0 115.040001 210.0 116.045998 31.0 119.033997 47.0 124.001701 32.0 126.020302 68.0 128.037094 134.0 133.049103 493.0 133.065506 34.0 134.056396 75.0 175.061096 19.0 185.018494 39.0 295.114288 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324257 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 162.0546 Da; putative annotation: Glucose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324257 SCANS=2718 57.033901 110.0 59.012501 126.0 59.012901 218.0 59.013302 283.0 59.013802 217.0 59.014198 123.0 71.012299 286.0 71.012802 533.0 71.013397 757.0 71.014 658.0 71.014503 399.0 71.015099 160.0 72.991402 326.0 72.991997 655.0 72.992599 999.0 72.993103 967.0 72.993698 612.0 72.994301 282.0 85.027603 167.0 85.028297 347.0 85.029099 533.0 85.0298 515.0 85.030602 326.0 85.031303 149.0 89.023804 151.0 89.024597 161.0 89.025398 107.0 95.013702 128.0 95.014603 108.0 101.023697 158.0 101.024597 181.0 101.025597 126.0 103.002403 116.0 103.003304 176.0 103.004303 164.0 113.021599 186.0 113.022697 400.0 113.023804 631.0 113.025002 645.0 113.0261 420.0 113.027298 205.0 131.034103 142.0 131.035599 153.0 193.028107 184.0 193.030594 492.0 193.033203 824.0 193.035706 975.0 193.0383 702.0 193.040802 388.0 193.043396 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324258 PEPMASS=369.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 196.0348 Da; putative annotation: 4-(3,4-Difluorophenyl)-4-oxobutanoic acid; putative formula: C10H6F2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-3-E036_IR002__236:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324258 SCANS=2719 65.899399 17.0 71.0121 19.0 73.027901 222.0 75.664497 19.0 77.045403 18.0 83.048599 101.0 85.027802 37.0 85.733803 19.0 93.032997 999.0 93.181801 18.0 99.007202 121.0 99.043701 158.0 111.043602 449.0 129.018402 19.0 137.023102 326.0 143.034302 72.0 152.038406 18.0 154.650894 22.0 155.033798 176.0 166.041 23.0 166.052994 230.0 167.056305 112.0 173.044495 829.0 185.739105 21.0 189.901794 20.0 297.893707 21.0 369.080597 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324259 PEPMASS=617.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 276.2084 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:12225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324259 SCANS=2720 51.057098 88.0 51.368 85.0 58.376801 79.0 59.013302 448.0 61.987598 98.0 71.013397 370.0 72.091202 76.0 75.972 96.0 78.163101 83.0 79.303398 109.0 81.417397 87.0 89.024101 813.0 93.027496 90.0 96.9655 91.0 101.0242 367.0 102.298401 96.0 103.078003 92.0 110.118301 101.0 112.985603 288.0 113.024498 329.0 119.034897 331.0 125.0243 120.0 125.212799 93.0 179.056396 148.0 223.242004 98.0 226.924393 97.0 236.248703 105.0 240.561005 141.0 249.348999 104.0 258.535187 101.0 275.201813 108.0 293.212189 999.0 294.216614 166.0 327.217407 119.0 342.283386 96.0 390.10321 116.0 403.417114 102.0 420.454987 102.0 464.850311 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324260 PEPMASS=791.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 450.2999 Da; putative annotation: (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside; putative formula: C26H42O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324260 SCANS=2721 56.087101 58.0 57.268101 64.0 57.619301 58.0 58.5252 62.0 59.012901 749.0 62.010502 62.0 70.805199 59.0 71.012901 580.0 73.028503 79.0 73.553902 65.0 75.945602 63.0 83.013 93.0 85.028503 154.0 87.007797 192.0 87.805603 65.0 89.023499 564.0 97.065002 67.0 101.023499 526.0 111.080498 202.0 113.023598 606.0 115.0756 907.0 119.034203 430.0 129.091293 222.0 132.365402 67.0 135.080704 76.0 139.075302 101.0 141.055206 484.0 143.034103 122.0 143.070602 67.0 149.044907 126.0 157.086502 100.0 161.044907 307.0 173.132599 86.0 179.055298 198.0 197.369995 66.0 224.529007 67.0 235.134293 96.0 253.144501 660.0 303.508514 245.0 323.097412 318.0 324.131805 67.0 326.109894 82.0 341.086914 100.0 341.1091 567.0 439.182312 999.0 546.831726 76.0 629.356689 250.0 791.40918 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324261 PEPMASS=697.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 504.1676 Da; putative annotation: (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid; putative formula: C25H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_13:scan:5817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324261 SCANS=2722 59.012798 58.0 71.012802 39.0 72.991997 55.0 73.028297 13.0 75.007599 11.0 85.028297 32.0 87.007698 10.0 89.0233 71.0 101.023201 28.0 103.002502 638.0 103.019203 13.0 113.023399 92.0 129.017899 15.0 131.034103 29.0 133.013199 11.0 175.023804 15.0 191.055298 410.0 192.058701 155.0 192.980194 12.0 193.019196 18.0 193.0345 999.0 193.0569 25.0 193.066803 10.0 193.076904 12.0 194.038193 27.0 195.050507 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324262 PEPMASS=583.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactose (delta mass: 404.2416 Da; putative annotation: N/A; putative formula: C21H40O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324262 SCANS=2723 59.012501 387.0 67.554802 126.0 70.7183 18.0 71.012398 411.0 77.023201 19.0 85.028397 41.0 89.023003 999.0 92.775398 18.0 101.023003 61.0 113.023102 144.0 119.033699 31.0 131.033798 264.0 131.363495 18.0 149.044403 614.0 161.044601 28.0 179.055298 254.0 194.204605 19.0 225.185501 377.0 229.307999 21.0 268.936005 19.0 387.238098 192.0 477.268707 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324263 PEPMASS=1262.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 921.0059 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3115:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324263 SCANS=2724 71.016296 15.0 89.026604 22.0 207.175003 62.0 249.186401 86.0 251.164307 101.0 252.172302 12.0 279.194702 40.0 293.177399 11.0 297.206085 33.0 298.214111 12.0 311.185486 34.0 323.194 47.0 341.197906 999.0 342.201599 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324264 PEPMASS=1512.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169000-02![(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 757.2579 Da; putative annotation: N/A; putative formula: C35H39N11O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_RE11_01_3000:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324264 SCANS=2725 89.023003 30.0 113.025398 53.0 114.027702 15.0 130.0215 10.0 131.036606 11.0 132.023895 10.0 133.029404 49.0 135.046005 86.0 161.0242 979.0 162.026993 106.0 179.036896 88.0 202.064407 10.0 251.085999 12.0 275.078796 10.0 315.106812 35.0 387.531586 11.0 392.789307 12.0 461.165985 41.0 575.206909 15.0 593.211121 108.0 594.209229 38.0 595.223999 20.0 648.35083 13.0 755.242371 999.0 756.240173 286.0 757.248291 84.0 758.244019 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324265 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324265 SCANS=2726 65.997101 124.0 75.001602 32.0 79.4897 24.0 86.544601 25.0 94.028801 32.0 99.537498 22.0 106.028297 45.0 107.036003 112.0 108.0439 40.0 112.011101 37.0 118.991203 53.0 121.051498 39.0 122.023102 28.0 122.035896 43.0 134.023605 41.0 136.038803 56.0 136.075104 86.0 149.046799 999.0 150.054199 77.0 152.034393 53.0 162.054306 56.0 162.981506 62.0 163.062393 161.0 176.070297 25.0 178.085999 517.0 181.036804 479.0 188.070694 29.0 195.052994 49.0 206.081299 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324266 PEPMASS=415.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 264.086 Da; putative annotation: N/A; putative formula: C11H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:11671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324266 SCANS=2727 59.014099 378.0 71.014099 226.0 85.0299 147.0 89.024597 364.0 101.024696 202.0 109.322601 98.0 149.046005 194.0 151.061401 816.0 191.056305 375.0 283.104309 326.0 351.616699 88.0 415.137512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324267 PEPMASS=483.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 274.0239 Da; putative annotation: N/A; putative formula: C10H11O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:2827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324267 SCANS=2728 57.032799 11.0 59.012402 11.0 78.957497 16.0 84.019798 20.0 85.027802 304.0 92.189499 13.0 96.958298 14.0 104.293404 10.0 129.017899 37.0 133.012497 23.0 134.200897 10.0 135.0439 24.0 141.015396 21.0 141.570999 10.0 147.028397 33.0 158.923904 63.0 179.033203 46.0 191.0186 251.0 209.029297 999.0 231.011093 72.0 343.181488 11.0 371.062714 15.0 384.984497 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324268 PEPMASS=434.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 255.155 Da; putative annotation: N/A; putative formula: C8H17N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:7696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324268 SCANS=2729 59.013199 564.0 60.016499 41.0 71.013298 521.0 73.028999 59.0 83.013397 41.0 85.029099 54.0 89.024101 999.0 89.026802 54.0 90.027397 88.0 91.9133 59.0 95.050003 146.0 101.0242 423.0 102.027702 83.0 113.0243 247.0 114.027802 50.0 119.034897 382.0 120.038101 60.0 121.029602 55.0 123.008797 40.0 125.0242 136.0 127.076202 59.0 131.087097 39.0 143.034897 114.0 149.0457 66.0 153.0923 54.0 157.511093 42.0 159.029999 42.0 161.024597 51.0 161.0457 133.0 162.048798 44.0 165.019501 42.0 169.013901 273.0 173.0457 84.0 177.019302 44.0 179.034698 43.0 179.055801 218.0 183.0289 41.0 186.056 51.0 191.056198 167.0 198.297302 40.0 204.067001 56.0 208.032898 43.0 217.087097 142.0 229.014099 46.0 251.019806 72.0 257.009186 76.0 289.035797 94.0 290.037506 45.0 365.050995 122.0 397.077698 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324269 PEPMASS=463.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 152.011 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324269 SCANS=2730 59.013199 21.0 61.987701 33.0 64.614601 15.0 72.480202 16.0 76.570702 17.0 78.958603 53.0 79.030998 16.0 83.047501 28.0 83.050003 499.0 84.053299 40.0 93.034302 85.0 96.969398 31.0 109.029602 42.0 115.149002 19.0 121.029602 459.0 122.032997 31.0 122.186203 18.0 123.009003 101.0 123.110397 18.0 124.267502 19.0 125.024498 40.0 125.3423 19.0 128.541 17.0 133.961304 18.0 137.735001 15.0 140.969498 19.0 144.651596 18.0 145.269196 16.0 151.003601 80.0 163.494797 21.0 174.955902 33.0 189.091995 114.0 190.095093 30.0 190.928802 28.0 193.916702 22.0 205.086899 698.0 206.090393 83.0 236.645905 19.0 265.989105 21.0 276.165588 22.0 311.101196 24.0 311.128815 999.0 312.131897 265.0 343.211914 45.0 350.638092 20.0 385.816803 23.0 409.651703 21.0 458.989594 20.0 463.140686 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324270 PEPMASS=358.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 99.9651 Da; putative annotation: N/A; putative formula: C2HN2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324270 SCANS=2731 78.959702 141.0 96.958 25.0 96.969597 469.0 98.956596 295.0 98.974297 125.0 138.982895 49.0 140.980896 60.0 168.988998 11.0 170.999603 33.0 178.885895 821.0 179.897003 78.0 199.000397 94.0 201.008606 130.0 216.901306 25.0 259.023499 410.0 261.028687 999.0 358.943604 95.0 358.962799 47.0 359.000793 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324271 PEPMASS=339.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 80.0553 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324271 SCANS=2732 78.959396 427.0 96.9701 912.0 138.979904 104.0 150.983505 83.0 158.926697 147.0 161.032104 21.0 162.981003 21.0 168.991806 22.0 176.933899 167.0 221.052505 87.0 223.001999 38.0 241.015793 648.0 259.025604 95.0 320.976105 173.0 338.990906 999.0 339.015198 61.0 339.064392 177.0 339.081787 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324272 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 205.0584 Da; putative annotation: N/A; putative formula: C7H11NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E6:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324272 SCANS=2733 59.0131 494.0 59.986401 170.0 63.791401 167.0 65.797798 175.0 71.013298 517.0 78.063301 206.0 86.756599 208.0 89.0242 999.0 96.2444 204.0 101.0243 285.0 113.024498 299.0 119.034897 419.0 130.849701 198.0 138.848206 254.0 164.227295 199.0 179.056305 483.0 341.109589 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324273 PEPMASS=376.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 211.0966 Da; putative annotation: N/A; putative formula: C10H9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324273 SCANS=2734 72.992996 31.0 73.999199 17.0 80.965401 18.0 91.056503 25.0 103.055397 78.0 119.050301 54.0 121.065903 37.0 127.041199 45.0 131.0672 57.0 147.043793 554.0 150.056107 16.0 165.054703 999.0 167.083496 17.0 189.023407 27.0 210.089401 135.0 256.130493 43.0 316.091095 47.0 376.178802 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324274 PEPMASS=326.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 135.9236 Da; putative annotation: N/A; putative formula: C2H3O-1P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324274 SCANS=2735 57.033798 23.0 85.0289 116.0 87.008202 184.0 96.959702 112.0 111.008598 999.0 112.011902 26.0 124.007103 23.0 129.019302 64.0 130.998306 14.0 134.047195 37.0 152.917603 82.0 173.009094 64.0 191.019699 959.0 192.023102 37.0 222.923294 49.0 240.933701 10.0 326.092712 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324275 PEPMASS=1139.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 921.0346 Da; putative annotation: N/A; putative formula: C51H27N3O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8504:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324275 SCANS=2736 116.050598 126.0 142.065399 24.0 156.081604 20.0 157.051407 11.0 172.075806 136.0 200.0728 11.0 218.082397 999.0 219.084793 61.0 310.054688 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324276 PEPMASS=215.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324276 SCANS=2737 71.013603 82.0 75.0084 35.0 83.013298 17.0 85.029198 51.0 87.008202 23.0 89.024101 191.0 99.008499 97.0 111.008598 45.0 117.018799 18.0 129.019104 185.0 131.0345 17.0 141.019104 55.0 159.029602 44.0 173.464096 20.0 177.0401 999.0 179.044296 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324277 PEPMASS=401.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 222.0189 Da; putative annotation: N/A; putative formula: C9H7N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324277 SCANS=2738 55.018902 22.0 57.034599 13.0 58.005901 41.0 59.013901 832.0 71.014 440.0 72.993202 59.0 73.029602 14.0 83.013901 21.0 85.029701 68.0 87.009003 30.0 89.024597 442.0 89.030998 13.0 95.014 27.0 101.024498 237.0 113.024399 133.0 119.035004 220.0 131.035004 28.0 143.035294 64.0 149.045395 19.0 161.0457 101.0 179.050598 411.0 215.292297 11.0 304.831085 11.0 341.062195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324278 PEPMASS=760.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 581.5022 Da; putative annotation: N/A; putative formula: C35H67NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:14311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324278 SCANS=2739 59.013802 958.0 61.9883 512.0 71.013802 493.0 77.262299 104.0 89.024498 563.0 101.0243 217.0 113.024597 247.0 119.035004 343.0 179.056107 216.0 215.413605 180.0 227.201294 609.0 227.386703 153.0 301.528595 159.0 714.555115 999.0 715.553223 305.0 723.455811 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324279 PEPMASS=776.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 597.4985 Da; putative annotation: N/A; putative formula: C36H63N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324279 SCANS=2740 54.1073 53.0 59.013901 999.0 61.9883 125.0 71.013901 562.0 89.024399 607.0 101.0242 249.0 113.024498 221.0 119.034897 268.0 138.806 62.0 139.723404 60.0 161.046295 80.0 162.409302 71.0 175.166595 56.0 179.056107 246.0 179.072495 61.0 186.192093 61.0 197.066605 67.0 212.379395 58.0 225.222702 179.0 227.237106 113.0 271.226807 78.0 326.269409 369.0 503.151794 93.0 730.548218 771.0 731.548828 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324280 PEPMASS=440.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 99.0469 Da; putative annotation: N/A; putative formula: C8H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324280 SCANS=2741 59.012501 497.0 61.9869 22.0 71.012398 412.0 72.991501 28.0 73.028099 79.0 75.007202 19.0 83.012398 37.0 85.028099 119.0 87.007797 26.0 89.023003 709.0 90.026299 34.0 99.007301 35.0 101.023102 434.0 113.023201 296.0 114.026497 28.0 116.049202 614.0 116.057602 30.0 119.033699 300.0 119.0485 28.0 120.037201 20.0 121.531097 19.0 130.086105 138.0 131.033401 66.0 131.089706 24.0 135.044098 75.0 135.065002 161.0 141.101807 28.0 143.033997 37.0 145.028503 153.0 149.044403 37.0 160.019608 19.0 160.025604 30.0 160.039307 999.0 161.023499 43.0 161.044205 85.0 163.039307 33.0 179.033005 19.0 179.055496 67.0 191.055099 31.0 202.0504 107.0 262.071686 172.0 277.156006 95.0 278.159393 72.0 286.987396 19.0 297.119598 42.0 304.083496 37.0 350.181213 22.0 351.018707 23.0 367.104187 20.0 440.156311 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324281 PEPMASS=473.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 304.0936 Da; putative annotation: N/A; putative formula: C10H17N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:3375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324281 SCANS=2742 123.044502 81.0 151.029694 28.0 151.033005 44.0 151.039398 999.0 152.042694 62.0 169.049896 179.0 173.520599 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324282 PEPMASS=435.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 158.0371 Da; putative annotation: N/A; putative formula: C3H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324282 SCANS=2743 70.028801 79.0 71.049202 49.0 87.055298 55.0 99.044098 20.0 115.0504 15.0 116.070396 19.0 129.054703 18.0 130.032303 142.0 145.986603 15.0 146.081497 999.0 147.059006 78.0 189.001205 12.0 190.007904 25.0 191.0168 151.0 217.119202 265.0 277.122986 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324283 PEPMASS=444.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 265.9372 Da; putative annotation: N/A; putative formula: C9H3N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C7:scan:66 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324283 SCANS=2744 59.013199 474.0 69.230103 58.0 71.013298 344.0 73.151299 60.0 75.008202 108.0 79.0644 56.0 84.056 60.0 89.024002 441.0 101.0243 226.0 102.957001 192.0 103.003601 999.0 103.040199 465.0 105.3498 67.0 113.024498 137.0 113.755699 65.0 115.003502 360.0 119.0354 71.0 124.0532 67.0 131.035995 89.0 133.014297 854.0 179.056595 218.0 195.937302 77.0 197.957596 65.0 202.729996 66.0 221.065796 80.0 264.741089 68.0 265.093506 308.0 337.312897 72.0 423.461792 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324284 PEPMASS=324.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 131.0348 Da; putative annotation: N/A; putative formula: C4HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:4542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324284 SCANS=2745 57.033001 15.0 59.009102 14.0 59.012299 246.0 61.4921 15.0 71.012299 207.0 72.991501 257.0 73.027901 128.0 75.007301 96.0 78.957497 113.0 83.012001 16.0 85.027901 169.0 87.007103 127.0 89.022697 129.0 95.012001 31.0 96.958702 46.0 96.967903 186.0 99.007004 42.0 101.022598 135.0 103.002098 130.0 113.022598 440.0 114.054398 52.0 115.001602 22.0 117.017403 26.0 120.043701 18.0 128.015701 63.0 129.017502 48.0 131.033096 111.0 132.043594 39.0 133.012299 50.0 134.045395 16.0 145.012299 61.0 146.023102 64.0 147.030304 64.0 148.038605 161.0 154.012405 16.0 157.012695 40.0 160.038498 196.0 163.022903 30.0 172.038696 19.0 174.054092 27.0 175.0233 72.0 193.033493 904.0 202.0495 20.0 204.084305 32.0 209.127899 76.0 220.936005 23.0 307.090912 17.0 324.070892 999.0 324.106201 40.0 324.189514 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324285 PEPMASS=307.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 125.9643 Da; putative annotation: N/A; putative formula: C2N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324285 SCANS=2746 51.4305 18.0 59.012901 168.0 59.075199 18.0 67.317101 22.0 70.198303 26.0 71.013 209.0 73.0289 67.0 81.955803 25.0 85.029099 27.0 85.176903 21.0 85.542503 23.0 89.024002 113.0 101.024101 118.0 103.188698 27.0 123.044998 23.0 144.242996 24.0 163.060806 55.0 177.5755 27.0 181.055298 33.0 181.071594 999.0 231.197693 24.0 267.023102 50.0 275.809113 27.0 287.029388 88.0 287.105591 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324286 PEPMASS=424.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 83.8027 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324286 SCANS=2747 51.925098 58.0 59.012402 373.0 71.012299 608.0 75.007004 130.0 89.022903 660.0 96.5121 68.0 96.958702 255.0 101.022903 377.0 102.955399 137.0 104.033897 99.0 104.952301 205.0 106.749496 76.0 112.984001 118.0 113.022903 365.0 118.965103 266.0 119.0336 223.0 125.022697 76.0 128.433304 78.0 129.018097 120.0 130.9823 283.0 132.053497 67.0 142.974396 167.0 154.973602 135.0 158.977493 999.0 159.979599 111.0 161.044205 144.0 174.954605 619.0 179.055298 345.0 186.928802 615.0 188.924896 109.0 202.902496 85.0 221.065796 329.0 254.916504 210.0 256.850311 98.0 267.071289 105.0 272.959686 221.0 288.937012 350.0 289.043915 111.0 321.642792 91.0 341.110413 231.0 357.104309 728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324287 PEPMASS=344.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ractopamine (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2H_FPool_Neg:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324287 SCANS=2748 59.012699 13.0 79.956299 12.0 239.144394 23.0 256.176514 26.0 257.154907 55.0 282.149414 57.0 288.132294 16.0 300.160889 999.0 326.140686 23.0 326.204407 23.0 331.152588 14.0 332.158508 35.0 344.151398 352.0 344.217987 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324288 PEPMASS=1019.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 510.1627 Da; putative annotation: N/A; putative formula: C31H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8311:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324288 SCANS=2749 99.009399 11.0 117.0327 45.0 118.0411 15.0 119.049698 176.0 121.024902 15.0 125.0233 10.0 135.043396 12.0 137.059006 10.0 139.0392 31.0 145.029007 613.0 157.049103 24.0 163.038895 999.0 164.044296 29.0 165.053802 43.0 179.053802 31.0 183.064804 67.0 207.066803 11.0 329.105194 15.0 345.120605 20.0 509.167511 778.0 510.167603 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324289 PEPMASS=533.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5`-monophosphate (delta mass: 186.0368 Da; putative annotation: N/A; putative formula: C9H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324289 SCANS=2750 78.963303 20.0 96.971703 22.0 211.003098 90.0 347.046387 999.0 349.802185 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324290 PEPMASS=458.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 229.9266 Da; putative annotation: N/A; putative formula: C6H2N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324290 SCANS=2751 78.959503 64.0 96.970299 368.0 138.978195 59.0 168.994202 39.0 223.005493 30.0 229.011795 999.0 230.6147 30.0 360.959686 88.0 459.046509 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324291 PEPMASS=501.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 159.9455 Da; putative annotation: N/A; putative formula: C4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324291 SCANS=2752 52.029598 71.0 59.012402 387.0 67.136299 905.0 71.012398 334.0 86.067101 75.0 89.022903 999.0 101.022903 309.0 113.022903 322.0 116.927498 163.0 119.033798 399.0 129.017899 358.0 143.0336 111.0 150.719803 66.0 158.080795 524.0 158.938004 854.0 159.0289 81.0 159.065399 170.0 159.085403 244.0 161.044998 108.0 179.054993 529.0 268.270905 76.0 307.015015 72.0 341.108795 807.0 403.160004 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324292 PEPMASS=517.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 170.9925 Da; putative annotation: N/A; putative formula: C5H5N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324292 SCANS=2753 70.028297 42.0 74.946602 15.0 78.957497 999.0 78.970703 24.0 80.773003 20.0 89.993301 23.0 92.258698 15.0 96.968002 314.0 134.045807 79.0 135.029297 40.0 138.266495 16.0 138.978806 19.0 148.005295 106.0 150.977997 41.0 192.988007 24.0 210.999405 59.0 299.928589 19.0 318.284698 18.0 346.053711 942.0 347.048096 39.0 368.034912 25.0 369.019012 208.0 370.021912 20.0 517.04657 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324293 PEPMASS=248.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115451 4-Phenylphenol (delta mass: 79.9241 Da; putative annotation: N/A; putative formula: O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324293 SCANS=2754 79.722504 40.0 79.955902 106.0 79.956596 186.0 79.957298 240.0 79.958 185.0 79.958603 105.0 80.964104 40.0 80.964798 57.0 80.9655 60.0 80.966202 45.0 93.032204 158.0 93.032997 422.0 93.033897 706.0 93.034698 826.0 93.035599 587.0 93.0364 319.0 93.0373 102.0 96.958 48.0 96.9589 116.0 96.959801 185.0 96.960701 180.0 96.961601 110.0 96.962502 43.0 107.449097 45.0 107.450104 40.0 130.885101 44.0 141.068802 45.0 141.070404 62.0 141.072006 64.0 141.073502 47.0 146.022995 44.0 169.058807 68.0 169.060898 284.0 169.063004 622.0 169.065002 983.0 169.067093 999.0 169.069199 643.0 169.071304 307.0 169.073395 81.0 248.634903 41.0 248.638596 49.0 248.642395 39.0 249.022095 62.0 249.025803 78.0 249.029495 79.0 249.033203 63.0 249.037003 40.0 249.145096 45.0 249.148804 58.0 249.152603 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324294 PEPMASS=1063.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid (delta mass: 355.213 Da; putative annotation: N/A; putative formula: C16H30N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_BA2_01_3065:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324294 SCANS=2755 116.034401 21.0 158.044403 115.0 182.044998 214.0 200.054794 672.0 201.061203 13.0 706.430176 11.0 707.892822 11.0 708.433228 999.0 709.441589 298.0 710.446472 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324295 PEPMASS=623.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z,12Z)-6,8-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 312.225 Da; putative annotation: N/A; putative formula: C25H28O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_BA2_01_3244:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324295 SCANS=2756 87.012802 13.0 129.056305 390.0 147.120697 17.0 155.069305 253.0 156.841293 10.0 159.557297 10.0 163.147705 180.0 173.080002 30.0 231.225006 15.0 275.156891 14.0 275.204895 137.0 293.213287 92.0 310.21759 13.0 311.223297 999.0 312.221985 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324296 PEPMASS=599.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 300.0978 Da; putative annotation: N/A; putative formula: C10H21O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_RA6_01_2968:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324296 SCANS=2757 211.113907 26.0 227.107803 19.0 237.094696 14.0 239.073593 15.0 240.079102 71.0 243.065308 42.0 255.1026 262.0 299.092987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324297 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3315:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324297 SCANS=2758 107.013199 39.0 125.023598 36.0 135.0457 504.0 144.033295 20.0 151.004898 999.0 155.237198 12.0 161.0215 13.0 165.019699 39.0 168.244705 20.0 176.808105 11.0 197.053497 17.0 286.046906 31.0 287.056488 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324298 PEPMASS=775.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid (delta mass: 422.1191 Da; putative annotation: N/A; putative formula: C17H30N2O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_2999:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324298 SCANS=2759 91.359398 17.0 133.0271 37.0 135.046097 207.0 137.020798 27.0 138.029694 52.0 143.703293 16.0 155.035202 46.0 161.0224 71.0 172.685699 17.0 173.046494 999.0 173.131393 27.0 178.888504 18.0 178.9944 11.0 179.037292 687.0 191.057602 261.0 191.3517 21.0 192.071701 30.0 289.080597 30.0 353.084808 581.0 354.103912 65.0 421.113312 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324299 PEPMASS=689.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 310.1816 Da; putative annotation: N/A; putative formula: C16H27N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324299 SCANS=2760 107.047203 32.0 115.799202 16.0 119.0476 42.0 141.628601 16.0 153.054092 18.0 162.7099 23.0 163.038498 416.0 176.085602 29.0 177.714493 21.0 180.098297 18.0 181.050995 72.0 188.938995 20.0 195.065094 489.0 199.110001 23.0 211.0905 24.0 212.038193 18.0 215.070602 18.0 227.108795 23.0 228.117401 13.0 243.098007 30.0 253.083603 53.0 263.171814 35.0 265.179413 20.0 291.09549 14.0 303.123413 999.0 303.173615 10.0 304.13089 32.0 305.866608 14.0 347.127594 24.0 372.985413 20.0 377.146698 12.0 379.140411 925.0 380.135498 36.0 657.130127 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324300 PEPMASS=339.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 146.0561 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324300 SCANS=2761 57.033901 19.0 59.0107 23.0 59.013302 439.0 60.016701 17.0 71.013397 247.0 72.988899 26.0 72.992699 578.0 73.029198 189.0 74.0205 27.0 74.0243 359.0 75.0084 66.0 79.957298 17.0 85.029297 386.0 87.0084 77.0 89.0242 227.0 95.013603 75.0 96.959999 132.0 99.008598 32.0 101.024399 232.0 103.0037 229.0 113.024498 777.0 114.027603 70.0 119.050003 36.0 129.019501 35.0 131.034805 153.0 132.038696 22.0 133.014603 66.0 152.464905 17.0 152.917007 119.0 157.014008 25.0 158.082199 999.0 160.039307 22.0 163.026505 20.0 163.040405 109.0 167.904404 23.0 175.025101 68.0 180.912399 171.0 181.050201 33.0 193.035706 298.0 194.038696 30.0 203.003494 21.0 227.024307 23.0 250.007599 38.0 271.014008 130.0 272.017212 21.0 275.114105 92.0 293.997314 194.0 312.007996 64.0 339.11499 31.0 339.154999 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324301 PEPMASS=489.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.0641 Da; putative annotation: N/A; putative formula: C8H11N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324301 SCANS=2762 59.0135 19.0 61.811298 13.0 71.013802 21.0 72.5214 16.0 72.992897 35.0 85.029602 122.0 89.024101 28.0 93.0345 35.0 94.516098 15.0 95.013603 36.0 98.4468 14.0 98.506897 14.0 99.243599 15.0 103.003998 34.0 113.016403 37.0 113.024399 897.0 113.032799 20.0 116.226997 16.0 119.386398 15.0 131.034607 20.0 133.014099 24.0 137.024307 999.0 138.2789 16.0 175.024506 316.0 193.035599 61.0 195.050293 16.0 217.067902 16.0 260.024506 50.0 292.088013 15.0 313.057007 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324302 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 282.1105 Da; putative annotation: N/A; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324302 SCANS=2763 59.013599 54.0 69.305901 22.0 71.013702 54.0 72.992798 61.0 82.1371 24.0 85.029602 174.0 87.008698 25.0 89.0243 32.0 95.013702 72.0 99.008499 33.0 101.024803 32.0 103.003502 55.0 109.633698 22.0 112.317497 25.0 113.016403 23.0 113.024399 999.0 113.0326 28.0 128.334702 29.0 129.019501 30.0 131.034607 49.0 133.013107 26.0 154.615295 25.0 157.039001 24.0 175.024597 280.0 193.035507 133.0 195.817001 22.0 237.113205 162.0 263.095001 31.0 281.074493 55.0 281.103302 384.0 281.134796 38.0 281.175415 77.0 362.568787 31.0 457.211609 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324303 PEPMASS=383.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 188.0293 Da; putative annotation: N/A; putative formula: C3H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324303 SCANS=2764 50.7239 10.0 59.236599 11.0 59.736198 14.0 61.9249 10.0 63.2402 12.0 63.4608 10.0 64.966797 11.0 65.138199 11.0 69.765297 11.0 75.007698 44.0 85.028297 14.0 86.580498 11.0 87.007698 24.0 98.2089 11.0 98.734802 14.0 99.007599 21.0 105.018303 44.0 105.9646 12.0 109.541199 11.0 127.182098 12.0 129.018204 109.0 147.029007 55.0 159.028793 19.0 165.039505 440.0 177.039505 64.0 183.529404 12.0 191.055206 26.0 195.050201 999.0 217.058105 13.0 234.635101 12.0 290.881989 12.0 303.50589 21.0 313.363495 12.0 317.048096 23.0 340.459015 11.0 347.059113 12.0 383.079407 131.0 383.101013 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324304 PEPMASS=237.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 102.1298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_48HRS_D_LIPID_003_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324304 SCANS=2765 135.023895 638.0 154.071793 208.0 155.026093 534.0 167.174393 691.0 179.114395 233.0 179.982498 410.0 193.178406 999.0 194.149094 137.0 195.051804 128.0 220.961395 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324305 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D88_NEG:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324305 SCANS=2766 50.043499 62.0 61.9879 286.0 67.362701 60.0 67.987099 52.0 75.008003 77.0 85.028702 272.0 86.294296 63.0 87.008202 65.0 95.013 213.0 99.008102 137.0 104.305 60.0 113.023697 999.0 117.018097 70.0 120.303703 62.0 144.079895 67.0 150.055206 706.0 153.472595 69.0 159.0914 63.0 175.024399 284.0 206.0811 152.0 212.657394 65.0 223.393097 63.0 247.734497 58.0 279.453491 56.0 326.086487 968.0 326.12149 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324306 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324306 SCANS=2767 71.013802 36.0 97.029602 30.0 101.024498 34.0 102.056099 65.0 108.021698 567.0 109.025101 203.0 109.029602 365.0 110.032898 146.0 117.034698 95.0 118.038002 55.0 119.050301 227.0 120.053596 103.0 121.029503 50.0 123.008904 254.0 124.0121 81.0 124.016701 113.0 125.019897 44.0 125.024498 131.0 126.027802 47.0 128.035507 66.0 135.045303 38.0 145.029602 541.0 146.032898 318.0 146.046005 193.0 147.045303 39.0 149.995895 107.0 150.9991 42.0 152.011597 999.0 153.014603 287.0 153.019608 315.0 154.022797 210.0 163.040207 116.0 164.043396 61.0 167.035095 46.0 168.006393 161.0 169.009903 82.0 173.496307 29.0 202.050201 41.0 202.078796 438.0 202.100998 41.0 313.05661 60.0 314.059998 119.0 315.072113 55.0 316.0755 57.0 416.237213 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324307 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kelampayoside A (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C1:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324307 SCANS=2768 59.0131 438.0 63.631302 72.0 71.013496 517.0 73.029099 99.0 85.029297 102.0 89.024101 999.0 97.029297 102.0 99.008598 232.0 101.024399 209.0 108.138901 87.0 113.024597 118.0 125.024597 403.0 130.828293 118.0 131.034607 143.0 149.0457 201.0 181.784302 95.0 191.057007 150.0 203.006897 97.0 233.067001 441.0 265.788086 98.0 293.088501 397.0 353.437103 105.0 472.580414 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324308 PEPMASS=266.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 131.093 Da; putative annotation: N/A; putative formula: C2H9N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324308 SCANS=2769 59.012402 118.0 61.016499 19.0 79.955803 131.0 94.028297 99.0 96.043602 19.0 99.004501 22.0 102.954697 25.0 110.023003 60.0 113.020302 32.0 116.926804 29.0 116.970901 33.0 119.048401 91.0 128.069702 50.0 130.942795 22.0 134.045303 58.0 135.029495 999.0 137.033707 293.0 137.044998 19.0 137.095596 23.0 137.106598 202.0 159.040802 30.0 164.913498 19.0 172.989502 61.0 178.085602 81.0 181.096497 35.0 187.035904 220.0 187.085693 31.0 195.111404 35.0 199.005295 146.0 203.031006 29.0 204.111404 25.0 205.096207 109.0 205.915405 67.0 221.0914 43.0 222.097504 28.0 222.122894 370.0 223.002701 31.0 223.926498 37.0 225.086395 24.0 239.102295 56.0 241.013596 30.0 241.937103 22.0 266.085205 39.0 266.1138 363.0 266.185699 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324309 PEPMASS=362.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 177.0579 Da; putative annotation: N/A; putative formula: C13H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324309 SCANS=2770 78.960197 287.0 110.025597 339.0 128.037399 731.0 141.069702 384.0 146.045807 390.0 184.075607 585.0 185.054001 147.0 185.062103 440.0 239.0793 167.0 283.054901 362.0 344.106689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324310 PEPMASS=579.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 400.1526 Da; putative annotation: N/A; putative formula: C25H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324310 SCANS=2771 56.7528 84.0 58.2342 100.0 59.009899 102.0 59.012402 999.0 60.609001 90.0 71.012398 808.0 73.027802 116.0 75.007401 91.0 85.027901 157.0 87.007698 104.0 89.022797 942.0 101.023003 554.0 113.023201 258.0 119.033302 232.0 121.028198 143.0 139.002594 224.0 153.018097 226.0 154.026199 570.0 161.045197 100.0 168.041702 163.0 169.0495 979.0 175.097 620.0 179.054596 121.0 181.050201 274.0 212.231201 94.0 232.074097 115.0 247.096405 177.0 253.073105 181.0 295.502991 99.0 339.090393 159.0 341.293793 102.0 353.102692 179.0 369.09671 125.0 399.144592 313.0 412.401886 107.0 417.1586 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324311 PEPMASS=723.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 532.1586 Da; putative annotation: N/A; putative formula: C29H29N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:6101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324311 SCANS=2772 57.033001 91.0 59.012299 21.0 71.0121 24.0 72.991501 11.0 83.012199 14.0 84.019997 39.0 85.027901 999.0 87.007202 12.0 96.958603 14.0 103.0019 17.0 111.007202 32.0 129.017899 100.0 147.028503 119.0 173.007904 29.0 175.038696 19.0 178.026398 12.0 191.0186 345.0 193.049606 63.0 337.091309 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324312 PEPMASS=742.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 533.1247 Da; putative annotation: N/A; putative formula: C21H24N7O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC2:scan:5687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324312 SCANS=2773 57.0331 61.0 59.012199 24.0 71.012199 29.0 72.991302 22.0 75.007103 11.0 83.012299 12.0 84.019997 27.0 85.027802 999.0 86.031197 122.0 87.006897 15.0 89.023003 17.0 92.190102 30.0 101.022797 17.0 103.002098 23.0 111.007202 35.0 129.017899 121.0 130.020996 26.0 133.012802 20.0 134.035706 12.0 137.023102 19.0 147.028503 134.0 148.031693 20.0 173.007599 35.0 178.025406 22.0 189.054703 32.0 191.0186 597.0 191.036606 15.0 192.022003 134.0 209.007996 15.0 209.029297 930.0 210.032806 220.0 223.044006 32.0 356.069611 20.0 386.0802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324313 PEPMASS=839.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 646.3711 Da; putative annotation: N/A; putative formula: C36H54O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC6:scan:6963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324313 SCANS=2774 59.012199 131.0 71.0121 230.0 72.991402 398.0 73.027802 47.0 75.007004 12.0 85.027702 183.0 87.007103 19.0 89.022697 143.0 95.0121 48.0 96.958504 12.0 99.007103 23.0 101.022697 147.0 103.001999 160.0 111.007103 12.0 113.022797 473.0 129.017807 64.0 131.033401 124.0 133.012802 61.0 157.012802 49.0 163.023407 39.0 175.023407 53.0 175.039093 13.0 193.034103 999.0 501.321991 63.0 663.377075 15.0 839.404724 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324314 PEPMASS=501.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 243.1602 Da; putative annotation: N/A; putative formula: C12H17N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Hilic_Neg:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324314 SCANS=2775 112.984901 50.0 144.044601 194.0 159.031693 43.0 170.060104 178.0 173.4039 37.0 184.075699 13.0 214.158997 20.0 240.138107 136.0 241.145706 33.0 242.153702 38.0 258.14859 999.0 273.135712 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324315 PEPMASS=902.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 164.002 Da; putative annotation: N/A; putative formula: C3N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:12373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324315 SCANS=2776 69.421799 15.0 78.957497 76.0 121.027603 119.0 140.009995 82.0 141.014999 73.0 148.772705 10.0 152.993698 18.0 196.036606 59.0 205.194199 24.0 241.009003 12.0 255.231293 815.0 256.234314 31.0 259.241302 84.0 281.246704 18.0 303.230713 999.0 304.2341 42.0 452.274689 57.0 738.503723 301.0 739.504028 35.0 820.501221 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324316 PEPMASS=629.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 302.0625 Da; putative annotation: N/A; putative formula: C16H16O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:8298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324316 SCANS=2777 51.825401 28.0 55.033199 31.0 62.745602 31.0 65.521004 30.0 67.761299 38.0 71.013397 30.0 74.053497 32.0 76.094704 27.0 83.049797 130.0 85.492996 36.0 88.0634 29.0 89.0242 49.0 100.465599 31.0 102.838997 34.0 105.921997 33.0 109.0224 35.0 109.383797 31.0 112.985199 38.0 114.885597 33.0 121.029602 133.0 144.770706 42.0 147.044998 61.0 159.501007 38.0 168.283005 33.0 169.014694 47.0 173.088104 34.0 179.071899 73.0 185.063599 31.0 192.313095 34.0 195.065994 34.0 199.756897 31.0 205.087097 486.0 206.090393 63.0 220.543503 37.0 327.123688 999.0 328.127686 170.0 474.790314 42.0 477.177185 110.0 480.30011 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324317 PEPMASS=831.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 416.1485 Da; putative annotation: N/A; putative formula: C23H20N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324317 SCANS=2778 123.044502 148.0 137.024094 45.0 138.032303 101.0 147.081406 16.0 149.060593 55.0 151.039505 285.0 152.046997 33.0 153.054596 106.0 161.061707 12.0 163.076294 23.0 173.097305 17.0 174.067703 22.0 175.075394 126.0 179.034897 13.0 181.013306 17.0 182.0215 291.0 188.0466 12.0 189.091293 49.0 195.028503 64.0 196.037506 749.0 197.045197 991.0 198.048706 21.0 199.075195 10.0 202.064407 14.0 217.086899 999.0 218.0896 32.0 235.097198 18.0 371.153107 21.0 415.140503 453.0 416.146515 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324318 PEPMASS=805.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380334-01_C34H42O18_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[3-O-acetyl-6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 2-acetate (delta mass: 67.9907 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324318 SCANS=2779 113.0298 19.0 117.036003 67.0 119.049599 145.0 127.931801 15.0 135.0448 26.0 144.524399 18.0 145.028503 999.0 148.920593 15.0 151.038498 17.0 163.040695 283.0 187.0327 19.0 189.051407 18.0 199.036301 23.0 227.040497 17.0 249.050705 23.0 249.071594 36.0 291.098907 15.0 340.839813 16.0 351.116913 78.0 355.216003 10.0 359.126709 31.0 377.117096 17.0 387.151306 15.0 419.140106 154.0 420.013 10.0 505.184692 18.0 507.147705 13.0 515.134583 17.0 537.141907 13.0 538.152771 15.0 549.033691 15.0 618.169495 14.0 635.199097 36.0 677.214294 525.0 678.221619 47.0 693.447205 18.0 695.225525 128.0 696.214294 15.0 699.106689 16.0 717.205017 42.0 737.231201 618.0 738.236694 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324319 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324319 SCANS=2780 56.381302 74.0 59.013901 999.0 63.899899 86.0 70.725998 84.0 71.014 847.0 77.688698 108.0 78.959099 98.0 85.029404 90.0 87.008698 113.0 89.024498 394.0 91.459602 145.0 101.025002 99.0 109.029297 422.0 128.204102 112.0 137.0242 198.0 144.617294 93.0 172.330704 89.0 179.057098 239.0 181.014999 170.0 203.629593 100.0 224.186798 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324320 PEPMASS=1121.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of URIDINE 5'-DIPHOSPHATE (delta mass: 718.3019 Da; putative annotation: N/A; putative formula: C39H47N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324320 SCANS=2781 111.016701 38.0 111.017799 65.0 111.018898 80.0 111.019997 58.0 111.021103 32.0 158.919098 17.0 158.921005 44.0 158.922897 75.0 158.924805 88.0 158.926697 63.0 158.928604 34.0 272.950714 17.0 272.954987 28.0 272.95929 32.0 272.963593 23.0 305.005402 20.0 305.010406 42.0 305.015503 63.0 305.020508 60.0 305.025604 37.0 371.158203 18.0 384.968506 39.0 384.975708 74.0 384.98291 107.0 384.98999 96.0 384.997192 59.0 385.004395 25.0 402.963287 37.0 402.971008 131.0 402.978699 414.0 402.986389 736.0 402.993988 999.0 403.001709 820.0 403.009399 489.0 403.01709 182.0 403.024689 49.0 699.274597 20.0 699.292114 23.0 797.207092 20.0 797.228394 44.0 797.249817 69.0 797.271118 70.0 797.29248 45.0 797.313782 21.0 1121.21875 40.0 1121.254272 75.0 1121.289917 110.0 1121.325562 99.0 1121.361206 61.0 1121.396851 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324321 PEPMASS=387.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 46.3311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324321 SCANS=2782 59.012402 188.0 66.015297 19.0 71.012299 46.0 87.007301 12.0 89.022903 165.0 101.022903 51.0 113.0233 42.0 119.033501 73.0 131.033707 17.0 141.016098 311.0 143.033997 35.0 161.0448 53.0 179.055695 260.0 223.018799 11.0 229.195801 12.0 277.218414 13.0 279.232208 317.0 283.243988 33.0 283.265198 999.0 284.267303 55.0 305.250488 28.0 327.2323 74.0 341.108185 965.0 342.111115 23.0 387.257294 28.0 387.293488 47.0 387.330597 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324322 PEPMASS=387.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.5511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324322 SCANS=2783 59.012402 187.0 66.224197 17.0 71.012398 55.0 73.028099 21.0 75.043701 19.0 89.022903 174.0 101.023003 52.0 113.023399 50.0 119.033501 83.0 125.095802 10.0 131.033707 19.0 141.016098 235.0 143.034103 41.0 149.044601 12.0 161.044907 51.0 179.055695 271.0 277.218414 20.0 279.2323 962.0 280.237396 61.0 281.247986 10.0 283.242706 47.0 283.265411 999.0 284.267212 93.0 305.250885 18.0 327.232208 109.0 341.108307 961.0 342.111511 71.0 387.259308 16.0 387.292908 44.0 387.312897 15.0 388.157196 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324323 PEPMASS=373.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 204.2095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:32:scan:4030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324323 SCANS=2784 83.014297 32.0 83.050697 10.0 107.0149 25.0 111.082802 92.0 125.025002 63.0 125.097801 34.0 129.092697 27.0 143.107498 81.0 151.003098 310.0 169.012894 999.0 170.016205 22.0 171.101501 15.0 173.080093 39.0 187.095993 16.0 229.108093 21.0 247.118607 18.0 311.129211 11.0 311.223602 23.0 373.22229 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324324 PEPMASS=491.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pravastatin (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324324 SCANS=2785 59.012501 999.0 67.517197 10.0 71.012299 18.0 73.028198 11.0 85.028198 327.0 92.618797 13.0 101.023102 23.0 101.059502 658.0 106.644203 14.0 108.989799 23.0 109.028503 15.0 111.005203 19.0 124.505898 12.0 124.553398 12.0 127.000298 22.0 128.034103 11.0 135.0439 15.0 141.070099 79.0 153.1474 14.0 199.112701 23.0 201.3815 12.0 285.1138 15.0 285.149994 16.0 303.160309 305.0 304.164703 13.0 321.171204 291.0 322.174713 20.0 329.234497 73.0 365.665894 14.0 423.238312 207.0 424.244293 21.0 452.159912 13.0 491.226898 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324325 PEPMASS=889.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 548.1909 Da; putative annotation: N/A; putative formula: C20H42N2O7P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324325 SCANS=2786 52.006901 158.0 59.012501 804.0 68.775597 177.0 71.012497 824.0 83.845703 201.0 89.023102 999.0 101.023201 999.0 107.101898 195.0 113.023201 560.0 119.033699 390.0 125.0233 434.0 130.126801 239.0 132.947098 236.0 143.034607 246.0 151.039597 310.0 221.067001 272.0 248.543106 225.0 297.007202 212.0 323.097595 421.0 410.802795 206.0 454.094696 246.0 524.995178 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324326 PEPMASS=388.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 299.1447 Da; putative annotation: N/A; putative formula: C8H21N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:5835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324326 SCANS=2787 57.032902 17.0 58.004299 35.0 59.012199 806.0 59.014702 13.0 60.015598 101.0 71.012199 180.0 72.015602 37.0 72.991501 34.0 73.027802 12.0 85.027802 149.0 86.031303 44.0 87.0075 13.0 89.022697 208.0 90.0261 39.0 92.189796 13.0 96.958397 167.0 101.022903 166.0 102.026199 45.0 113.022903 84.0 114.026497 32.0 119.033302 88.0 119.694603 11.0 120.036598 25.0 131.033493 11.0 163.111298 135.0 164.114899 185.0 191.018799 15.0 193.035202 18.0 193.5354 13.0 207.101898 78.0 208.105499 117.0 209.0298 20.0 211.033203 16.0 290.113495 19.0 307.121704 24.0 308.125092 301.0 388.169312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324327 PEPMASS=428.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 255.969 Da; putative annotation: N/A; putative formula: C10H8O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_C1-C12_NEG:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324327 SCANS=2788 56.045101 17.0 59.4547 17.0 96.128998 17.0 118.966103 19.0 119.935303 18.0 123.730598 15.0 128.044998 45.0 128.049896 999.0 129.053894 65.0 144.045807 16.0 144.890793 20.0 172.039505 273.0 173.520798 330.0 177.031799 17.0 194.891098 16.0 228.984802 29.0 246.008698 19.0 250.311401 18.0 274.004791 63.0 386.49649 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324328 PEPMASS=653.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 46.002 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324328 SCANS=2789 101.022598 15.0 113.025497 31.0 159.032196 17.0 163.061905 14.0 177.0905 26.0 299.167114 301.0 461.217285 207.0 607.276794 999.0 608.280212 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324329 PEPMASS=657.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 352.1632 Da; putative annotation: N/A; putative formula: C17H24N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324329 SCANS=2790 116.0513 81.0 243.092697 20.0 245.110306 94.0 305.129486 999.0 306.13031 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324330 PEPMASS=1006.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 686.3544 Da; putative annotation: N/A; putative formula: C33H55N2O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324330 SCANS=2791 73.705399 13.0 73.709198 17.0 91.944702 14.0 126.091599 18.0 130.0858 69.0 161.096207 18.0 163.111694 999.0 165.127106 12.0 191.107407 21.0 276.196991 116.0 320.186707 885.0 605.669128 10.0 663.36438 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324331 PEPMASS=344.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.0439 Da; putative annotation: N/A; putative formula: C9H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324331 SCANS=2792 59.012299 314.0 61.987 57.0 66.027496 26.0 70.217796 26.0 71.012398 298.0 73.028297 27.0 80.963799 48.0 89.023102 669.0 92.657997 36.0 92.6632 40.0 101.0233 290.0 111.386803 30.0 111.670197 30.0 113.023201 69.0 119.033798 295.0 120.044197 193.0 130.247406 31.0 135.043106 29.0 138.054993 383.0 150.055298 122.0 158.446106 38.0 164.034607 999.0 164.071106 121.0 173.104507 42.0 228.171295 59.0 230.151398 112.0 260.924988 28.0 272.174591 70.0 299.6633 34.0 300.110596 353.0 344.100098 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324332 PEPMASS=176.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-03:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324332 SCANS=2793 69.033997 55.0 71.013199 13.0 78.958603 32.0 85.028999 11.0 87.008301 18.0 87.0448 66.0 104.0504 51.0 113.0243 41.0 118.966103 19.0 131.038193 45.0 132.045395 999.0 133.048798 99.0 146.961197 62.0 157.014206 206.0 158.0177 32.0 175.024704 22.0 176.035294 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324333 PEPMASS=639.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.3195 Da; putative annotation: N/A; putative formula: C29H48S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324333 SCANS=2794 58.005402 12.0 59.013302 798.0 68.994904 16.0 71.013199 575.0 72.9925 42.0 73.029099 15.0 85.028999 74.0 87.008301 46.0 89.0243 999.0 95.013397 33.0 100.9608 14.0 101.024498 426.0 112.985802 60.0 113.016602 10.0 113.024696 302.0 119.034897 343.0 125.097198 26.0 131.035095 46.0 143.035294 110.0 149.0466 27.0 161.025101 40.0 161.046097 102.0 179.055405 343.0 187.098007 10.0 219.029602 11.0 311.172607 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324334 PEPMASS=263.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B11_blank3:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324334 SCANS=2795 52.2295 26.0 59.013199 169.0 60.239498 23.0 68.755203 26.0 71.013397 173.0 73.028999 76.0 76.969597 61.0 80.916496 109.0 85.029198 38.0 88.650497 26.0 89.023903 41.0 90.4571 25.0 94.980698 61.0 101.024399 114.0 118.980698 69.0 163.061707 31.0 181.055405 29.0 181.059692 18.0 181.071793 999.0 185.506607 29.0 199.856094 31.0 205.017303 98.0 223.028503 284.0 243.034698 102.0 250.8004 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324335 PEPMASS=463.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.2009 Da; putative annotation: N/A; putative formula: C17H24N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324335 SCANS=2796 59.014 893.0 71.013802 829.0 73.030197 199.0 85.030502 202.0 89.024399 999.0 95.730499 100.0 101.024498 542.0 102.776604 108.0 113.0252 317.0 119.0354 210.0 131.036301 207.0 149.046494 271.0 149.114304 106.0 161.0466 322.0 191.058701 110.0 196.943802 112.0 222.973297 177.0 293.121613 95.0 301.071686 418.0 331.175415 216.0 373.143585 300.0 463.232513 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324336 PEPMASS=442.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 230.0362 Da; putative annotation: N/A; putative formula: C8H10N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC4_2:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324336 SCANS=2797 60.798401 57.0 74.072098 62.0 79.957802 999.0 80.965599 389.0 91.971703 75.0 91.9767 149.0 124.249802 64.0 132.047195 126.0 133.595703 59.0 133.859207 68.0 210.023102 75.0 212.003098 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324337 PEPMASS=1520.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Di-p-coumaroylputrescine (delta mass: 1141.5279 Da; putative annotation: N/A; putative formula: C64H71N9O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3301:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324337 SCANS=2798 119.050797 294.0 120.054001 28.0 145.028 13.0 216.104797 16.0 233.130493 11.0 259.109406 582.0 260.112 69.0 379.167603 999.0 380.169495 217.0 381.174591 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324338 PEPMASS=607.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 90.031 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324338 SCANS=2799 89.025101 14.0 119.033302 16.0 128.034302 11.0 132.021103 12.0 160.017303 94.0 175.041199 391.0 193.052307 75.0 320.117188 12.0 324.167786 16.0 337.095093 51.0 341.111511 73.0 343.172394 20.0 431.212585 22.0 445.230988 22.0 517.109314 24.0 517.158691 999.0 517.217224 12.0 607.213623 32.0 607.26178 47.0 607.286377 26.0 607.304321 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324339 PEPMASS=307.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid benzyl ester (delta mass: 80.0605 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_3_NEG_C18:scan:10426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324339 SCANS=2800 60.496498 31.0 80.683502 32.0 80.965202 61.0 91.055 41.0 92.026703 127.0 93.0345 282.0 96.959999 555.0 121.020798 37.0 121.029404 568.0 136.052902 272.0 147.045105 183.0 156.066299 104.0 159.101898 56.0 173.189194 39.0 175.076996 80.0 178.291 38.0 180.041901 41.0 190.051407 215.0 197.060898 111.0 199.076401 87.0 219.066498 125.0 223.135803 42.0 227.046997 66.0 227.072006 999.0 249.150696 40.0 257.823914 35.0 292.09549 75.0 307.030396 102.0 307.118286 157.0 307.157806 103.0 307.195404 672.0 307.234009 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324340 PEPMASS=279.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid (delta mass: 112.0089 Da; putative annotation: N/A; putative formula: C4H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324340 SCANS=2801 69.008598 41.0 69.008797 80.0 69.009102 120.0 69.009399 115.0 69.009598 72.0 69.009903 31.0 96.018898 25.0 96.019402 85.0 96.019798 175.0 96.020302 270.0 96.020699 269.0 96.021202 172.0 96.021599 81.0 96.022003 20.0 96.9599 24.0 96.960403 22.0 97.003403 20.0 97.003899 38.0 97.004402 54.0 97.004799 47.0 97.005302 28.0 124.012001 18.0 124.012703 40.0 124.013298 134.0 124.014 414.0 124.014603 734.0 124.015297 999.0 124.015999 823.0 124.016602 491.0 124.017303 182.0 124.017899 46.0 125.018097 28.0 125.0187 36.0 125.019402 27.0 142.0242 18.0 142.024994 35.0 142.025803 51.0 142.026596 45.0 142.027405 27.0 167.017502 24.0 167.018494 95.0 167.019501 234.0 167.020493 385.0 167.021606 441.0 167.022598 310.0 167.023605 168.0 167.024597 52.0 168.024094 22.0 168.025101 25.0 168.026093 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324341 PEPMASS=657.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 342.0925 Da; putative annotation: N/A; putative formula: C19H18O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run972:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324341 SCANS=2802 85.029503 19.0 89.024399 44.0 101.024498 42.0 108.017601 17.0 108.021797 510.0 108.026199 13.0 109.029602 263.0 113.024597 40.0 119.034897 24.0 121.029701 15.0 123.045303 18.0 147.901993 10.0 147.911102 19.0 147.920898 23.0 147.929504 16.0 151.040207 20.0 152.011597 999.0 153.019394 344.0 163.039993 24.0 165.019302 26.0 202.078796 343.0 202.101196 33.0 315.056 17.0 315.072388 989.0 319.103607 143.0 341.068787 40.0 341.087708 19.0 657.164612 988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324342 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin 2 (delta mass: 71.985 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324342 SCANS=2803 76.292702 10.0 151.112396 15.0 160.841904 12.0 219.1745 20.0 224.946594 13.0 233.192093 16.0 243.175507 158.0 261.186188 169.0 305.175995 999.0 333.170197 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324343 PEPMASS=347.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 258.1465 Da; putative annotation: N/A; putative formula: C13H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324343 SCANS=2804 51.898701 19.0 58.0047 38.0 59.009499 38.0 59.012501 903.0 71.012497 417.0 71.440399 55.0 72.991501 40.0 77.782204 23.0 83.012199 28.0 85.028099 76.0 85.1334 22.0 89.023003 230.0 93.033302 207.0 101.022903 235.0 113.022903 104.0 119.033302 171.0 137.022995 172.0 171.100998 31.0 185.117401 43.0 193.115707 24.0 201.112 38.0 246.452393 26.0 345.228485 31.0 347.078094 127.0 347.120087 36.0 347.171997 928.0 347.242096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324344 PEPMASS=307.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid benzyl ester (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_41NEG:scan:5142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324344 SCANS=2805 60.201401 22.0 60.500401 19.0 70.098801 17.0 78.463501 20.0 79.957298 20.0 80.0382 25.0 82.066299 38.0 92.026901 90.0 93.034698 181.0 94.254204 19.0 99.495499 21.0 99.678001 18.0 107.061699 35.0 107.343697 21.0 121.0298 285.0 121.077698 30.0 123.093002 50.0 124.490196 26.0 127.315399 21.0 131.893906 20.0 139.639297 20.0 143.487793 19.0 144.525894 22.0 149.072006 32.0 149.368301 18.0 150.080399 19.0 167.082993 777.0 173.473907 41.0 187.007706 27.0 197.061005 84.0 199.077103 46.0 227.072205 999.0 239.141006 767.0 304.575714 23.0 307.029297 327.0 307.127289 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324345 PEPMASS=329.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 113.9927 Da; putative annotation: N/A; putative formula: H-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_1:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324345 SCANS=2806 59.584999 11.0 68.994598 328.0 74.005898 157.0 80.963898 16.0 89.181801 12.0 95.599297 13.0 95.755699 11.0 112.0215 187.0 112.039299 22.0 112.823303 10.0 112.977402 11.0 112.984398 999.0 112.997597 17.0 113.9879 18.0 143.063705 307.0 162.021805 14.0 171.058701 91.0 171.102005 15.0 176.996994 15.0 181.008408 17.0 204.9897 17.0 215.048798 710.0 215.0728 24.0 216.052597 29.0 224.996201 24.0 240.989105 14.0 268.983704 35.0 288.990112 35.0 308.989899 13.0 328.986908 71.0 329.234985 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324346 PEPMASS=539.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 281.0263 Da; putative annotation: N/A; putative formula: C14H7N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_A1-A12_NEG:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324346 SCANS=2807 53.365601 14.0 62.243999 14.0 78.958603 145.0 84.5718 16.0 96.965797 60.0 96.969002 999.0 128.260803 15.0 132.292007 16.0 138.979904 18.0 139.340393 15.0 154.934296 16.0 173.5159 29.0 173.524994 268.0 198.918594 94.0 199.000504 232.0 208.663193 15.0 216.927795 23.0 240.026993 186.0 240.929398 35.0 258.037598 495.0 259.042908 23.0 523.002991 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324347 PEPMASS=505.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.0057 Da; putative annotation: N/A; putative formula: C5H9O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RM_BESC-470-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run917:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324347 SCANS=2808 58.005501 11.0 59.013199 92.0 71.013397 116.0 72.992798 11.0 87.008904 11.0 89.0242 272.0 101.024399 106.0 113.024597 72.0 119.035103 112.0 141.017105 25.0 143.035294 22.0 153.017105 11.0 161.045807 25.0 163.040207 162.0 179.056198 143.0 183.028198 11.0 341.108887 999.0 363.092102 45.0 423.112213 141.0 445.095093 90.0 505.109497 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324348 PEPMASS=231.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 81.9544 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324348 SCANS=2809 41.999699 13.0 44.016102 11.0 57.971001 11.0 59.012501 11.0 61.986698 51.0 63.733799 11.0 65.007896 11.0 66.010002 11.0 68.995796 25.0 73.025497 11.0 74.030502 11.0 78.034897 51.0 79.037498 13.0 79.958504 25.0 80.724403 11.0 80.965698 25.0 81.9487 38.0 82.959396 51.0 84.084503 11.0 91.037201 13.0 92.051102 13.0 96.044197 11.0 105.020798 38.0 106.028503 157.0 107.033699 25.0 108.042198 25.0 110.0336 13.0 122.023598 158.0 123.006699 25.0 124.0392 76.0 126.896301 13.0 134.061798 25.0 143.021301 13.0 149.580704 13.0 150.019302 999.0 151.017593 25.0 152.024506 91.0 153.0746 13.0 159.002808 11.0 160.074905 11.0 164.891907 11.0 166.016296 11.0 168.076096 13.0 188.032593 13.0 202.029999 11.0 205.047501 11.0 228.990204 11.0 229.969498 13.0 231.825195 25.0 232.043594 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324349 PEPMASS=184.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Creatinine; LC-tDDA; CE10 (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_13_HILICneg:scan:4272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324349 SCANS=2810 41.998501 33.0 112.041496 26.0 112.051804 680.0 113.072304 47.0 125.873497 41.0 128.035706 120.0 140.073105 32.0 140.879303 25.0 146.868301 31.0 166.098404 48.0 182.094101 56.0 184.062607 73.0 184.109299 999.0 184.169006 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324350 PEPMASS=649.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 470.3755 Da; putative annotation: N/A; putative formula: C31H50O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run518:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324350 SCANS=2811 58.005299 11.0 59.013199 999.0 61.987801 12.0 71.013298 132.0 72.992699 11.0 85.029099 13.0 87.008598 16.0 89.024101 293.0 101.0243 104.0 113.024399 78.0 119.034897 136.0 131.034805 14.0 143.034698 49.0 149.0457 14.0 161.045303 47.0 179.056 302.0 239.077103 29.0 353.341095 13.0 649.431702 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324351 PEPMASS=711.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-arabinofuranoside (delta mass: 290.0797 Da; putative annotation: N/A; putative formula: C8H14N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324351 SCANS=2812 89.022697 11.0 97.028 21.0 109.028198 46.0 123.043701 24.0 125.023102 139.0 126.026497 16.0 137.0233 154.0 139.038696 10.0 149.023193 15.0 151.039307 44.0 161.0233 40.0 161.059601 12.0 165.018906 46.0 167.034103 21.0 175.038696 13.0 179.033798 75.0 187.039505 24.0 188.048096 12.0 203.070999 85.0 205.050507 88.0 218.064301 10.0 221.081406 14.0 227.071106 11.0 231.123795 12.0 233.102997 26.0 245.081802 179.0 247.061798 19.0 271.062592 12.0 289.072113 999.0 331.083099 35.0 409.083496 12.0 421.112213 17.0 425.743713 11.0 449.108887 21.0 451.112396 18.0 469.113892 12.0 601.155029 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324352 PEPMASS=396.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 221.1051 Da; putative annotation: N/A; putative formula: C12H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324352 SCANS=2813 52.4011 118.0 52.799999 130.0 52.9632 104.0 55.063702 99.0 57.033298 130.0 59.012501 296.0 63.664799 140.0 65.584 116.0 71.012497 889.0 72.991699 406.0 85.027901 999.0 86.806099 153.0 89.023102 160.0 95.012398 307.0 113.023102 994.0 115.002197 261.0 120.849503 144.0 121.028099 239.0 129.845795 143.0 133.012695 218.0 148.075699 766.0 219.423798 142.0 220.097305 575.0 242.127304 234.0 271.264801 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324353 PEPMASS=407.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 228.0994 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324353 SCANS=2814 55.017502 53.0 59.009499 51.0 59.012501 999.0 68.996803 53.0 69.033302 44.0 70.633301 88.0 70.636703 50.0 71.012497 690.0 73.028 77.0 75.007401 81.0 83.012901 53.0 85.028099 154.0 89.023003 343.0 93.033401 47.0 95.012802 51.0 101.023102 281.0 107.085098 66.0 108.020203 250.0 109.064499 77.0 113.022797 178.0 116.101799 47.0 119.033501 164.0 121.028198 55.0 121.064201 224.0 122.035202 56.0 123.007004 65.0 123.043602 174.0 125.022598 50.0 133.064102 152.0 136.015503 64.0 138.030807 47.0 150.030899 252.0 151.038101 55.0 151.075195 130.0 161.022598 43.0 162.030807 86.0 165.054398 283.0 165.090302 41.0 177.054001 71.0 178.026306 158.0 183.065399 56.0 193.048706 232.0 195.065704 85.0 227.091202 334.0 313.130005 88.0 357.119385 145.0 377.147491 184.0 389.087799 203.0 389.144196 140.0 407.155304 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324354 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 100.052 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324354 SCANS=2815 55.929699 45.0 59.012501 934.0 71.012398 414.0 71.048897 44.0 72.9916 46.0 77.655701 45.0 79.956001 61.0 80.034203 45.0 80.9636 67.0 82.959602 111.0 85.028099 95.0 89.023003 176.0 95.012398 54.0 96.958702 101.0 98.009003 43.0 99.043602 194.0 101.023003 169.0 109.028397 50.0 112.834198 41.0 113.022797 75.0 117.0541 403.0 119.033401 123.0 121.027702 47.0 123.044403 60.0 135.0439 78.0 137.022995 49.0 151.074997 67.0 161.022995 96.0 163.038406 92.0 173.059601 54.0 175.037994 65.0 179.055603 48.0 191.033997 198.0 191.070404 41.0 227.707397 47.0 235.023605 127.0 235.060104 155.0 235.097794 89.0 263.840515 49.0 276.047913 41.0 279.056091 316.0 279.080688 77.0 279.109009 999.0 279.230499 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324355 PEPMASS=269.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Methylgallic acid (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324355 SCANS=2816 57.881699 41.0 59.673 40.0 65.002098 43.0 67.017601 337.0 69.033302 155.0 69.574501 234.0 71.012497 46.0 72.9916 50.0 79.017899 57.0 81.033302 135.0 83.048798 61.0 83.935501 39.0 85.028397 50.0 93.0336 57.0 95.012604 999.0 95.049202 139.0 95.796204 46.0 96.780998 69.0 96.958397 53.0 97.028297 123.0 104.260902 46.0 107.048897 67.0 107.870903 41.0 109.028297 119.0 109.064301 43.0 111.044098 46.0 113.059998 45.0 116.996399 45.0 120.889099 45.0 121.064201 64.0 123.007301 354.0 123.043701 79.0 124.015099 62.0 125.023201 55.0 132.709396 48.0 134.558502 42.0 139.0392 79.0 140.010406 43.0 151.002396 143.0 155.033798 168.0 157.049698 43.0 165.054596 67.0 166.997803 43.0 181.019196 48.0 183.014206 70.0 183.029007 428.0 183.064606 78.0 194.951401 43.0 227.018997 173.0 227.056 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324356 PEPMASS=426.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine Monophosphate (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_01:scan:6682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324356 SCANS=2817 78.958 253.0 96.968597 61.0 134.046295 18.0 158.915207 17.0 211.000793 80.0 328.045197 13.0 346.055695 999.0 426.014587 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324357 PEPMASS=392.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115252 Carabersat|N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:6442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324357 SCANS=2818 66.664597 24.0 74.601799 24.0 118.742996 28.0 135.045502 162.0 137.040604 119.0 138.036194 250.0 160.040497 540.0 177.072403 144.0 189.289307 25.0 190.095596 26.0 217.086594 55.0 283.065094 49.0 284.072815 575.0 298.088806 999.0 320.109192 119.0 338.120514 273.0 356.130188 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324358 PEPMASS=687.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 518.1635 Da; putative annotation: N/A; putative formula: C22H30O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324358 SCANS=2819 55.893902 30.0 59.012501 462.0 67.017097 31.0 68.996696 109.0 69.033096 58.0 71.012497 367.0 72.991798 46.0 73.028 110.0 89.023102 360.0 93.032799 67.0 93.203796 30.0 95.0485 60.0 99.007301 172.0 101.022797 270.0 105.677803 30.0 108.020103 45.0 111.007202 54.0 113.022797 39.0 121.027802 111.0 122.035599 262.0 123.043602 658.0 131.033295 110.0 149.023193 64.0 149.044006 555.0 150.031296 42.0 151.026306 54.0 151.038605 999.0 191.055206 81.0 197.082199 39.0 223.058502 45.0 238.202805 34.0 250.255798 30.0 251.075806 52.0 293.088287 34.0 294.841888 32.0 311.09729 88.0 535.165222 132.0 669.213074 42.0 687.212097 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324359 PEPMASS=627.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.3186 Da; putative annotation: N/A; putative formula: C27H44O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:4972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324359 SCANS=2820 59.014 999.0 61.820301 349.0 71.014 799.0 89.024498 980.0 99.221199 400.0 101.025002 453.0 113.025597 352.0 119.035202 558.0 136.450195 347.0 164.662796 338.0 190.364197 338.0 210.017303 610.0 238.296097 361.0 260.781311 417.0 357.94281 416.0 447.311005 614.0 627.36792 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324360 PEPMASS=218.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 36.9949 Da; putative annotation: N/A; putative formula: C2H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:QC_1_1:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324360 SCANS=2821 59.012199 32.0 71.012199 44.0 72.991402 15.0 73.027802 15.0 80.915199 14.0 84.043701 25.0 88.038696 57.0 89.022797 155.0 101.022797 66.0 102.054398 12.0 119.033501 11.0 121.990303 25.0 127.868698 15.0 128.033905 152.0 146.044998 45.0 163.059204 10.0 174.076096 51.0 181.070694 999.0 182.074097 111.0 183.074707 26.0 185.952896 26.0 200.055405 37.0 217.029205 19.0 217.047806 135.0 218.048004 13.0 218.067398 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324361 PEPMASS=349.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 154.0361 Da; putative annotation: N/A; putative formula: C2H2N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324361 SCANS=2822 71.0131 15.0 75.008202 140.0 85.0289 24.0 87.008003 37.0 99.008202 71.0 129.0186 222.0 173.473495 30.0 177.039597 25.0 195.050095 999.0 341.450806 10.0 349.085693 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324362 PEPMASS=497.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 35.9779 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098335_n:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324362 SCANS=2823 51.862099 14.0 59.009701 18.0 59.012402 242.0 68.474998 20.0 68.555298 16.0 71.012299 60.0 73.028 35.0 78.957603 27.0 83.048599 22.0 85.028 55.0 89.023102 23.0 96.958801 40.0 99.043404 24.0 101.023102 76.0 113.023102 25.0 115.0383 21.0 117.533401 20.0 123.239304 19.0 132.742706 21.0 165.037994 22.0 171.102005 28.0 188.338501 22.0 209.080002 37.0 274.700012 20.0 299.165405 453.0 461.218689 999.0 497.196106 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324363 PEPMASS=589.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1305 Da; putative annotation: 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324363 SCANS=2824 50.151798 38.0 67.004601 35.0 78.301903 34.0 82.967201 37.0 83.049896 999.0 93.034401 165.0 119.0504 124.0 141.326797 42.0 187.076202 249.0 189.091797 354.0 197.060104 213.0 211.076904 171.0 221.228195 42.0 225.091797 64.0 267.104004 55.0 281.1185 133.0 293.118408 390.0 306.867401 41.0 377.123505 44.0 377.177185 61.0 387.160889 133.0 394.310913 50.0 399.159698 367.0 483.217712 56.0 550.906616 46.0 589.260071 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324364 PEPMASS=595.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.0793 Da; putative annotation: Arbutin; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324364 SCANS=2825 59.012699 634.0 60.855999 145.0 71.012802 493.0 85.028603 186.0 89.023499 832.0 101.023102 669.0 101.706802 190.0 109.027802 220.0 113.023102 448.0 119.033897 339.0 125.023598 201.0 128.034195 999.0 133.189102 151.0 143.0345 197.0 161.044998 741.0 220.884995 195.0 220.904999 275.0 221.066895 209.0 238.082993 430.0 256.094604 409.0 271.082397 449.0 305.086609 211.0 306.192993 211.0 403.288696 180.0 433.133209 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324365 PEPMASS=407.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.0734 Da; putative annotation: N/A; putative formula: C13H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324365 SCANS=2826 50.5322 11.0 51.7393 10.0 54.8806 12.0 55.317902 13.0 57.758801 12.0 59.0135 51.0 71.013802 83.0 72.992996 137.0 73.029404 21.0 78.286797 13.0 78.985802 25.0 80.981598 15.0 85.029404 223.0 89.0242 89.0 92.062798 17.0 95.013603 52.0 95.805801 12.0 101.024399 37.0 103.003601 41.0 112.021698 13.0 113.016197 23.0 113.024399 999.0 113.0326 20.0 115.003601 56.0 129.019394 29.0 131.0345 38.0 133.014206 145.0 157.014297 44.0 175.024597 269.0 185.060806 135.0 187.076797 216.0 193.035507 93.0 231.065903 109.0 407.098389 108.0 407.206207 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324366 PEPMASS=247.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU094154 Theobromine|3,7-dimethylpurine-2,6-dione (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324366 SCANS=2827 53.239201 26.0 56.8311 28.0 63.8358 34.0 64.626602 31.0 65.998001 40.0 72.706001 36.0 79.017502 75.0 82.960503 34.0 93.4058 31.0 94.041 139.0 99.8423 29.0 99.925903 28.0 120.470802 36.0 122.035896 556.0 128.3853 35.0 135.007599 108.0 135.031403 75.0 140.0466 41.0 160.369095 30.0 164.033905 999.0 179.057297 360.0 202.797699 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324367 PEPMASS=581.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.1334 Da; putative annotation: N/A; putative formula: C15H18N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324367 SCANS=2828 55.5704 45.0 57.517399 43.0 59.0126 445.0 60.4781 42.0 61.235001 42.0 68.7817 116.0 71.012604 421.0 79.765404 42.0 81.939201 44.0 89.017899 55.0 89.0233 999.0 101.023399 248.0 104.9207 43.0 112.984497 47.0 113.0233 253.0 115.560799 47.0 119.033997 404.0 131.033905 70.0 143.033997 92.0 161.0448 170.0 177.055206 530.0 179.055801 932.0 325.110199 77.0 355.119385 253.0 374.57431 44.0 504.192505 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324368 PEPMASS=459.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 280.1691 Da; putative annotation: N/A; putative formula: C17H20N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324368 SCANS=2829 52.130001 42.0 59.012699 380.0 61.130501 43.0 66.974503 42.0 67.900902 77.0 67.904701 149.0 71.012703 446.0 89.023201 999.0 97.005501 48.0 101.023399 295.0 112.984497 177.0 113.023499 215.0 114.083504 44.0 119.033997 499.0 133.796005 42.0 138.613205 43.0 143.034103 92.0 150.321106 42.0 161.044601 162.0 179.055496 979.0 179.445602 42.0 219.344299 41.0 233.154602 195.0 264.4711 40.0 413.219788 451.0 459.225403 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324369 PEPMASS=745.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 566.2167 Da; putative annotation: N/A; putative formula: C32H30N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324369 SCANS=2830 58.0047 43.0 59.0098 34.0 59.012501 475.0 71.012497 537.0 72.792702 19.0 72.991898 58.0 74.169601 20.0 85.028 33.0 87.0075 33.0 89.023102 999.0 95.012604 41.0 96.997803 40.0 101.023201 352.0 113.023003 278.0 119.033798 425.0 143.033798 94.0 149.044495 25.0 150.031906 32.0 157.291107 22.0 161.044601 103.0 165.054703 199.0 179.055405 387.0 195.065598 247.0 264.487488 22.0 324.5961 22.0 354.110504 53.0 369.135193 323.0 380.179504 27.0 416.584503 25.0 464.180603 20.0 517.187927 82.0 565.205078 22.0 745.276123 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324370 PEPMASS=1199.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 600.1343 Da; putative annotation: N/A; putative formula: C26H24N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3143:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324370 SCANS=2831 109.0299 13.0 121.028397 15.0 124.014801 15.0 125.022903 11.0 151.002396 106.0 169.012497 135.0 178.997101 58.0 245.047195 11.0 273.036804 24.0 283.026215 13.0 297.063904 46.0 298.061188 14.0 300.025696 80.0 301.035095 999.0 302.036713 59.0 447.0961 31.0 599.106323 825.0 600.11261 174.0 601.115906 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324371 PEPMASS=1161.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 820.1811 Da; putative annotation: N/A; putative formula: C49H32N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324371 SCANS=2832 89.022797 43.0 101.023003 24.0 113.0233 20.0 119.0336 26.0 143.034103 16.0 161.044998 26.0 179.055801 143.0 255.233902 115.0 281.247986 182.0 303.232208 31.0 327.232605 17.0 341.108398 999.0 342.111603 34.0 480.311707 15.0 673.481506 30.0 744.560608 361.0 745.563171 40.0 766.540894 37.0 767.549194 15.0 768.548706 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324372 PEPMASS=543.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 216.0394 Da; putative annotation: N/A; putative formula: C8H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:8044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324372 SCANS=2833 59.013199 36.0 71.013298 24.0 83.049797 133.0 89.024101 33.0 101.024101 18.0 109.029404 50.0 121.029404 172.0 125.0243 21.0 147.044998 57.0 161.060806 30.0 169.014099 49.0 179.071198 81.0 193.014099 12.0 203.071198 73.0 205.086807 580.0 206.090103 69.0 247.024796 30.0 248.028 16.0 300.998291 20.0 325.108002 164.0 326.110992 43.0 327.123505 999.0 328.126892 195.0 329.129089 10.0 507.18631 52.0 508.189392 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324373 PEPMASS=236.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 25.9869 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_12:scan:5521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324373 SCANS=2834 122.025398 755.0 149.056503 392.0 177.0625 86.0 177.094193 808.0 192.108795 999.0 192.117599 258.0 218.771896 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324374 PEPMASS=383.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 204.0891 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324374 SCANS=2835 59.014198 319.0 71.014297 159.0 74.024696 75.0 89.024696 428.0 101.025101 30.0 113.024803 51.0 116.051102 146.0 119.034897 33.0 131.033005 27.0 142.066605 89.0 143.036102 22.0 143.119797 11.0 149.046097 20.0 159.092499 84.0 161.045898 47.0 169.100601 42.0 169.138702 29.0 179.055603 135.0 185.069199 10.0 186.055801 19.0 203.083099 999.0 213.124207 70.0 226.155807 18.0 240.133896 10.0 240.172897 27.0 242.188599 14.0 266.117798 16.0 308.199799 11.0 339.243286 27.0 383.19281 79.0 383.228912 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324375 PEPMASS=415.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 250.1398 Da; putative annotation: N/A; putative formula: C15H24O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324375 SCANS=2836 72.994102 32.0 91.056 17.0 103.056297 80.0 119.048203 57.0 123.0522 19.0 135.029694 20.0 145.076996 11.0 147.044907 610.0 163.044998 22.0 165.056107 999.0 169.098206 11.0 249.127106 17.0 249.145996 21.0 265.11969 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324376 PEPMASS=781.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 454.0754 Da; putative annotation: N/A; putative formula: C22H19N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:9993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324376 SCANS=2837 51.9361 35.0 55.5839 33.0 56.474201 35.0 56.600601 35.0 57.655899 34.0 60.558701 33.0 61.061199 34.0 62.264301 38.0 62.563 38.0 64.505699 37.0 67.419296 36.0 77.110001 40.0 83.049599 137.0 90.876297 36.0 91.913696 99.0 102.203102 40.0 107.339897 39.0 109.029503 52.0 119.918098 41.0 121.029198 177.0 122.757698 38.0 123.008301 38.0 125.0242 268.0 126.686302 39.0 138.368195 38.0 143.057602 43.0 146.256897 44.0 147.044998 119.0 165.055405 220.0 167.034195 44.0 167.055801 42.0 169.014008 999.0 170.017303 94.0 179.071396 102.0 195.066101 99.0 201.224503 45.0 205.0867 839.0 206.090103 96.0 211.024902 86.0 216.294403 41.0 267.349701 43.0 275.020905 54.0 289.822906 45.0 300.999298 123.0 301.056793 110.0 327.123505 795.0 328.127014 181.0 463.3172 49.0 468.779999 48.0 477.177887 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324377 PEPMASS=323.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 158.0189 Da; putative annotation: N/A; putative formula: C10H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:4491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324377 SCANS=2838 56.238998 11.0 59.013199 44.0 68.108803 11.0 70.260902 12.0 71.0131 13.0 72.992699 13.0 75.008202 95.0 79.871399 13.0 82.456001 11.0 89.024101 36.0 90.553001 10.0 96.843803 12.0 101.0242 18.0 105.210403 12.0 129.019302 28.0 135.029999 155.0 147.0298 43.0 157.010895 13.0 161.023697 16.0 161.046005 30.0 165.040405 999.0 247.968094 13.0 305.048706 23.0 314.501099 13.0 323.059204 418.0 323.135712 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324378 PEPMASS=478.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6H8N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_KO3_NEG:scan:4925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324378 SCANS=2839 57.444302 22.0 67.846298 25.0 74.024696 47.0 78.959 76.0 86.024696 42.0 96.970001 73.0 99.0569 33.0 128.035507 262.0 143.046204 477.0 146.047104 42.0 160.007797 111.0 167.045898 30.0 167.081696 28.0 171.006805 92.0 177.034195 74.0 179.0466 112.0 207.508499 31.0 208.569595 31.0 208.588394 46.0 210.087997 137.0 254.078201 177.0 272.088501 239.0 288.067413 91.0 297.460205 25.0 306.036285 49.0 306.076508 999.0 308.074707 72.0 365.709198 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324379 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 350.2454 Da; putative annotation: N/A; putative formula: C21H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:11480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324379 SCANS=2840 54.319401 71.0 54.754398 70.0 57.684601 83.0 59.013302 475.0 61.987701 109.0 71.013397 691.0 72.071701 104.0 73.029099 131.0 79.474297 88.0 82.2481 90.0 89.0243 999.0 91.914001 185.0 101.024399 402.0 105.748596 89.0 106.182602 81.0 109.165199 94.0 110.745399 84.0 112.985901 121.0 113.024498 290.0 113.761101 85.0 115.799103 101.0 119.035004 344.0 119.151299 107.0 130.589294 100.0 143.035095 117.0 146.938705 308.0 147.035904 84.0 147.598694 94.0 153.826996 88.0 161.0457 212.0 174.9561 148.0 179.056198 297.0 182.679504 105.0 182.950699 92.0 190.928299 279.0 215.489105 96.0 230.515396 116.0 237.909195 90.0 365.584808 100.0 528.896179 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324380 PEPMASS=537.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 196.1099 Da; putative annotation: N/A; putative formula: C11H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324380 SCANS=2841 59.0126 386.0 59.690201 52.0 68.172897 49.0 68.764397 51.0 71.012497 356.0 85.028198 73.0 85.167702 49.0 85.509399 61.0 89.023102 174.0 91.088501 52.0 101.023201 213.0 102.5933 61.0 107.012497 132.0 113.023003 135.0 119.033401 134.0 123.007103 124.0 125.023102 374.0 129.016907 61.0 141.372192 46.0 143.0336 52.0 151.240906 49.0 151.886993 52.0 161.044205 110.0 168.0056 58.0 169.012604 245.0 179.055099 113.0 191.577698 57.0 211.024506 83.0 214.572098 52.0 215.092407 48.0 221.066696 80.0 265.473389 60.0 268.691895 52.0 271.045685 144.0 300.999298 143.0 323.098114 247.0 331.066803 91.0 367.843903 58.0 491.212708 344.0 537.127075 54.0 537.197571 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324381 PEPMASS=383.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01095 Tyrosine (delta mass: 203.0561 Da; putative annotation: N/A; putative formula: C7H5N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324381 SCANS=2842 72.008102 32.0 93.0336 31.0 106.041801 15.0 107.050003 29.0 119.050697 92.0 136.074799 15.0 163.040207 494.0 180.067703 999.0 202.046906 129.0 320.889801 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324382 PEPMASS=506.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 327.1115 Da; putative annotation: N/A; putative formula: C19H21NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324382 SCANS=2843 48.157799 188.0 59.014198 742.0 59.071701 216.0 71.014099 456.0 89.024696 781.0 101.025299 213.0 113.024597 274.0 179.056702 380.0 222.065704 240.0 276.602386 214.0 457.183197 236.0 480.401886 224.0 506.173096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324383 PEPMASS=215.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Gly (delta mass: 44.0254 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_11:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324383 SCANS=2844 74.023598 44.0 99.055099 16.0 114.055 18.0 123.055199 11.0 125.0709 29.0 127.086502 143.0 153.065796 64.0 153.102005 15.0 171.041 14.0 171.076401 999.0 171.121597 10.0 172.080093 67.0 215.013596 12.0 215.102905 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324384 PEPMASS=234.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 88.0521 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324384 SCANS=2845 118.064598 25.0 131.036606 14.0 144.044205 19.0 145.052002 45.0 146.059692 999.0 182.059998 11.0 190.086594 11.0 198.091293 25.0 216.102005 21.0 234.075897 24.0 234.113205 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324385 PEPMASS=514.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 335.1001 Da; putative annotation: N/A; putative formula: C16H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:3279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324385 SCANS=2846 57.033501 22.0 58.004902 35.0 59.012699 999.0 68.881599 21.0 69.033501 79.0 71.012703 525.0 71.014099 30.0 72.991898 30.0 73.028297 20.0 85.028297 48.0 87.0075 48.0 89.023201 625.0 91.308098 20.0 95.012703 49.0 97.028297 121.0 99.0075 37.0 101.023201 283.0 113.023201 216.0 116.0494 773.0 119.033798 262.0 128.049393 102.0 130.064896 113.0 131.033798 44.0 141.018295 28.0 142.065002 81.0 143.033798 88.0 158.059998 285.0 161.044403 73.0 170.060196 30.0 172.075897 112.0 179.055206 214.0 182.060196 36.0 186.055099 92.0 188.070801 469.0 200.070908 69.0 204.065506 455.0 208.075897 27.0 210.055298 113.0 216.066101 41.0 216.685806 22.0 217.007904 37.0 217.015396 48.0 218.081497 59.0 226.086594 101.0 246.076706 111.0 288.087708 21.0 302.356415 22.0 414.348389 23.0 434.207794 120.0 468.149902 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324386 PEPMASS=1147.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 820.2995 Da; putative annotation: N/A; putative formula: C49H44N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324386 SCANS=2847 54.7607 20.0 56.606499 28.0 58.938202 21.0 64.2659 25.0 65.309502 24.0 79.691803 22.0 79.796799 29.0 83.049698 90.0 85.955597 24.0 86.186699 27.0 88.334297 23.0 89.023903 32.0 91.914299 84.0 101.189499 27.0 107.5224 29.0 109.029404 36.0 121.029297 89.0 122.300697 31.0 132.360596 24.0 147.045593 27.0 205.086807 429.0 247.451996 26.0 274.437805 26.0 281.793396 28.0 300.998901 69.0 313.939087 29.0 327.12381 999.0 328.126495 146.0 489.175812 70.0 507.186615 47.0 518.559998 30.0 551.473328 28.0 724.941101 31.0 747.03833 30.0 756.930298 35.0 830.949097 30.0 1137.625122 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324387 PEPMASS=521.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 262.0718 Da; putative annotation: N/A; putative formula: C9H15N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324387 SCANS=2848 78.963402 39.0 96.972 339.0 98.977402 67.0 138.985504 48.0 140.987701 16.0 168.998199 150.0 169.009506 18.0 171.001099 18.0 199.008301 72.0 201.015396 14.0 223.019302 76.0 243.028 42.0 259.030609 925.0 259.816986 11.0 260.034698 283.0 261.036194 999.0 521.070007 232.0 521.098206 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324388 PEPMASS=399.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 170.0005 Da; putative annotation: N/A; putative formula: C10H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324388 SCANS=2849 78.9599 179.0 96.971497 377.0 138.984207 41.0 158.933502 88.0 168.997803 251.0 210.998001 254.0 211.003998 228.0 211.0112 51.0 229.012497 999.0 301.033112 304.0 399.013611 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324389 PEPMASS=317.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 182.0791 Da; putative annotation: N/A; putative formula: C7H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_03 (2):scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324389 SCANS=2850 59.012501 16.0 68.743401 16.0 72.991699 19.0 75.0075 208.0 89.022903 10.0 117.018501 31.0 135.0289 999.0 160.840897 14.0 162.838898 14.0 188.014008 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324390 PEPMASS=809.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 147.0578 Da; putative annotation: N/A; putative formula: C4H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_09_neg_12:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324390 SCANS=2851 224.839905 12.0 256.467285 10.0 299.273407 11.0 315.260895 11.0 435.703094 11.0 539.969727 11.0 540.053528 631.0 662.101929 999.0 687.10553 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324391 PEPMASS=438.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 234.1094 Da; putative annotation: N/A; putative formula: C14H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324391 SCANS=2852 116.050201 26.0 128.049301 32.0 130.066299 39.0 142.065994 74.0 158.060898 353.0 186.055099 148.0 204.066101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324392 PEPMASS=460.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100567 Guanosine 5'-monophosphate|GMP|G-5'-P|5'-GMP|Guanosine monophosphate|Guanylic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_G6:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324392 SCANS=2853 77.576401 22.0 78.959 999.0 81.268898 25.0 96.960197 42.0 96.969299 145.0 100.127998 26.0 133.015701 141.0 134.046799 30.0 150.042099 247.0 211.0009 601.0 324.522095 25.0 362.050812 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324393 PEPMASS=513.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 187.0592 Da; putative annotation: N/A; putative formula: C6H9N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324393 SCANS=2854 58.387501 22.0 75.009102 40.0 85.029999 249.0 85.346298 20.0 87.009201 30.0 93.032204 17.0 95.014503 130.0 99.009499 101.0 103.004303 49.0 113.0252 724.0 117.019897 32.0 117.332298 18.0 129.020004 29.0 129.504303 23.0 130.029907 21.0 132.156403 22.0 150.051102 23.0 150.057205 411.0 152.371399 20.0 166.775299 22.0 175.026199 211.0 325.3479 19.0 326.09079 999.0 371.908386 20.0 413.528198 24.0 501.286804 21.0 501.331909 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324394 PEPMASS=531.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 336.1036 Da; putative annotation: N/A; putative formula: C10H20N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324394 SCANS=2855 57.405201 20.0 58.0457 17.0 58.472 17.0 63.343899 19.0 75.008102 47.0 80.926399 19.0 81.776604 27.0 85.169403 18.0 99.008003 41.0 125.250702 19.0 129.0186 136.0 129.514801 19.0 148.770401 18.0 148.781601 19.0 148.804306 25.0 177.039505 36.0 187.507706 17.0 195.050095 999.0 249.985596 18.0 251.105896 19.0 363.101013 150.0 394.889496 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324395 PEPMASS=425.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 250.1552 Da; putative annotation: N/A; putative formula: C9H23N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324395 SCANS=2856 57.033901 126.0 59.012901 127.0 59.013302 167.0 59.013802 132.0 71.012299 205.0 71.012901 370.0 71.013397 514.0 71.014 434.0 71.014603 259.0 72.991997 176.0 72.9925 268.0 72.993103 259.0 72.993698 163.0 75.008202 149.0 75.008904 156.0 79.957001 144.0 85.027603 229.0 85.028397 452.0 85.029099 680.0 85.0299 644.0 85.030602 404.0 85.031403 182.0 95.012802 167.0 95.013702 226.0 95.014603 184.0 99.008003 148.0 99.008904 176.0 99.009804 126.0 107.047501 134.0 107.0485 289.0 107.049599 456.0 107.050697 471.0 107.051697 308.0 107.052696 152.0 113.021599 313.0 113.022697 645.0 113.023903 999.0 113.025002 995.0 113.0261 641.0 113.027298 307.0 175.024002 155.0 175.026199 145.0 187.005203 163.0 187.007599 178.0 191.107407 135.0 193.035797 133.0 249.144394 254.0 249.148102 385.0 249.151901 367.0 249.155594 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324396 PEPMASS=183.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 12.9798 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324396 SCANS=2857 111.020302 24.0 111.081802 36.0 120.901604 11.0 139.015305 385.0 140.023102 69.0 155.0103 89.0 170.033798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324397 PEPMASS=747.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 374.1671 Da; putative annotation: N/A; putative formula: C28H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324397 SCANS=2858 108.022301 23.0 121.028702 10.0 122.038803 17.0 135.044098 11.0 154.029099 11.0 191.106598 72.0 295.132812 11.0 313.144592 451.0 331.155212 21.0 373.166199 999.0 374.172699 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324398 PEPMASS=939.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 470.2334 Da; putative annotation: N/A; putative formula: C26H35N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_2995:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324398 SCANS=2859 71.016403 13.0 89.024498 23.0 101.025398 82.0 113.023499 37.0 119.0383 21.0 125.025703 15.0 143.036194 27.0 159.028503 11.0 161.045593 168.0 254.726898 11.0 307.178406 398.0 308.181305 19.0 469.23291 999.0 470.234314 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324399 PEPMASS=705.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 397.1224 Da; putative annotation: N/A; putative formula: C17H24N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324399 SCANS=2860 50.228699 29.0 59.0135 41.0 59.060299 36.0 64.799599 33.0 71.013802 71.0 72.992798 181.0 73.029404 92.0 73.174896 35.0 74.403198 32.0 83.013802 36.0 85.029099 54.0 87.003502 75.0 87.008598 999.0 89.024399 85.0 98.833298 33.0 101.0243 99.0 102.160202 34.0 113.024399 211.0 119.034897 62.0 129.019196 115.0 131.035095 413.0 154.463394 37.0 157.014404 128.0 170.0457 239.0 175.024597 867.0 193.035202 743.0 220.082703 59.0 273.149506 35.0 308.098999 291.0 396.114105 566.0 462.391998 51.0 532.199524 40.0 551.514099 46.0 620.318909 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324400 PEPMASS=673.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 480.117 Da; putative annotation: N/A; putative formula: C16H34O8P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324400 SCANS=2861 59.013401 19.0 71.013496 17.0 72.992897 36.0 85.029198 12.0 89.0242 22.0 101.0243 16.0 103.003601 26.0 113.024399 105.0 131.034897 43.0 157.013901 14.0 160.040207 27.0 175.024597 55.0 193.035202 999.0 336.07309 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324401 PEPMASS=241.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:8447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324401 SCANS=2862 101.041702 94.0 115.055801 433.0 117.032303 16.0 139.058502 53.0 141.071899 599.0 143.0504 22.0 149.041901 22.0 150.044296 13.0 151.056396 246.0 167.048203 81.0 167.063904 44.0 169.067001 999.0 203.135605 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324402 PEPMASS=485.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324402 SCANS=2863 59.012798 146.0 71.012802 131.0 83.012802 82.0 85.028397 16.0 87.007698 59.0 89.023399 235.0 95.012901 13.0 96.959 36.0 97.028099 10.0 101.0233 99.0 113.023399 200.0 115.038902 13.0 115.075401 369.0 119.033897 102.0 125.023399 21.0 131.034103 26.0 141.018494 12.0 143.033997 83.0 149.0448 19.0 161.044601 88.0 164.868103 11.0 179.055298 183.0 216.100296 20.0 303.506012 15.0 323.097595 166.0 341.108093 999.0 439.180603 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324403 PEPMASS=463.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 272.0534 Da; putative annotation: N/A; putative formula: C11H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324403 SCANS=2864 50.6968 12.0 54.037102 13.0 56.6404 11.0 57.033501 27.0 57.8508 11.0 59.012699 28.0 59.6824 12.0 62.711399 12.0 66.537399 14.0 66.919098 13.0 71.012802 16.0 85.028397 506.0 91.252701 13.0 99.787804 13.0 99.949799 13.0 114.615997 15.0 129.018204 51.0 133.013107 42.0 133.059494 12.0 147.029007 27.0 154.339493 15.0 158.938095 12.0 176.519806 12.0 191.018997 440.0 209.029602 999.0 210.701401 12.0 243.070602 14.0 301.036591 16.0 303.508911 16.0 415.385193 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324404 PEPMASS=587.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 408.2309 Da; putative annotation: N/A; putative formula: C27H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:8576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324404 SCANS=2865 59.012798 992.0 71.012802 639.0 72.425201 122.0 86.194801 125.0 89.023399 999.0 92.319199 148.0 99.627296 133.0 101.023499 308.0 109.1698 133.0 113.023399 365.0 114.7939 126.0 116.4869 141.0 116.541801 134.0 119.033897 544.0 132.570602 128.0 137.501297 150.0 143.093399 135.0 179.055099 285.0 192.731705 196.0 215.534393 191.0 215.549301 425.0 247.007202 160.0 251.133698 170.0 271.000214 133.0 303.504303 477.0 338.151489 304.0 397.450592 159.0 453.881897 156.0 587.284485 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324405 PEPMASS=341.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 168.0033 Da; putative annotation: N/A; putative formula: C11H4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324405 SCANS=2866 66.032303 13.0 67.110603 15.0 78.628998 14.0 85.029198 39.0 85.507401 16.0 92.062103 18.0 92.104897 14.0 92.980797 13.0 93.285103 14.0 101.024498 71.0 111.008698 364.0 129.019302 57.0 145.014099 130.0 153.313095 16.0 153.336899 17.0 154.998398 105.0 166.996506 44.0 167.0466 22.0 172.996597 14.0 173.009003 999.0 194.991104 98.0 341.014191 27.0 341.108612 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324406 PEPMASS=315.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 120.0421 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324406 SCANS=2867 60.001999 14.0 63.495602 12.0 71.510902 17.0 75.008499 49.0 79.873703 14.0 82.789001 12.0 87.008499 22.0 93.249702 16.0 95.139297 14.0 96.959999 101.0 96.969597 46.0 99.008904 17.0 101.268997 14.0 129.019394 97.0 135.029602 50.0 151.041595 13.0 157.638504 14.0 159.0298 17.0 163.019806 14.0 168.672699 17.0 177.041107 28.0 179.056396 37.0 195.031998 27.0 195.050797 999.0 195.069305 23.0 198.917892 50.0 216.929001 22.0 315.00351 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324407 PEPMASS=731.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 402.2623 Da; putative annotation: N/A; putative formula: C22H42O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324407 SCANS=2868 99.080002 32.0 125.095901 12.0 127.111504 26.0 139.111603 56.0 171.1017 150.0 183.138306 30.0 193.122406 10.0 209.117905 16.0 211.133408 177.0 229.144196 119.0 293.211914 12.0 311.222595 13.0 329.233398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324408 PEPMASS=393.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324408 SCANS=2869 83.012299 28.0 107.048698 44.0 140.033997 189.0 151.038895 150.0 154.065094 107.0 180.065704 139.0 196.944901 11.0 325.07019 13.0 335.140198 999.0 393.098785 145.0 393.191315 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324409 PEPMASS=348.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 175.0561 Da; putative annotation: N/A; putative formula: C9H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324409 SCANS=2870 71.013397 13.0 73.028702 169.0 74.032097 45.0 81.033897 10.0 83.0494 60.0 84.052902 28.0 85.028801 34.0 93.033699 358.0 93.040604 14.0 94.037102 215.0 99.007896 68.0 99.044296 52.0 100.011299 29.0 100.047699 23.0 111.044197 213.0 112.0476 139.0 112.986801 11.0 129.0186 27.0 137.023407 121.0 138.026794 98.0 142.997604 14.0 143.033997 39.0 144.037094 22.0 155.033905 92.0 156.037399 83.0 173.009293 12.0 173.044403 999.0 173.061096 10.0 173.532394 20.0 173.5513 27.0 174.047806 898.0 175.048798 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324410 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-3-(4-hydroxyphenyl)-4-methylcoumarin (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:11_CA_FE:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324410 SCANS=2871 109.028503 46.0 121.028801 16.0 137.023605 67.0 145.028702 37.0 197.059799 13.0 221.060501 18.0 224.047699 11.0 239.071198 47.0 249.055893 66.0 250.063599 39.0 266.058594 32.0 267.066498 999.0 299.092407 25.0 311.056488 28.0 343.084198 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324411 PEPMASS=555.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin (delta mass: 266.0787 Da; putative annotation: N/A; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324411 SCANS=2872 56.882301 11.0 59.012402 73.0 73.027802 11.0 73.487198 11.0 75.007301 12.0 83.491096 11.0 90.432503 11.0 97.028 20.0 100.239304 12.0 109.028099 90.0 121.028198 23.0 122.023399 40.0 123.043701 48.0 125.023003 113.0 136.039398 16.0 137.023102 172.0 149.022903 17.0 150.837006 12.0 151.038605 78.0 161.023605 51.0 161.059998 33.0 163.0392 16.0 165.018295 47.0 165.054398 20.0 167.034393 24.0 175.038803 20.0 179.033798 74.0 187.038696 27.0 188.047302 19.0 189.0186 43.0 191.034103 11.0 202.062805 18.0 203.070404 98.0 205.050201 89.0 209.117599 16.0 221.081604 13.0 225.150101 19.0 243.065308 20.0 245.081696 220.0 269.139709 61.0 270.143188 32.0 289.071808 999.0 312.948792 11.0 313.073212 21.0 365.699188 14.0 393.099213 13.0 467.850006 12.0 482.507812 12.0 555.15271 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324412 PEPMASS=683.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 492.1261 Da; putative annotation: N/A; putative formula: C36H16N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:5643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324412 SCANS=2873 57.032902 17.0 59.012199 11.0 71.0121 16.0 84.020203 13.0 85.027901 370.0 85.033096 14.0 103.002098 11.0 129.017807 35.0 133.013 15.0 147.028397 41.0 165.039307 34.0 191.018707 300.0 191.036606 10.0 209.029404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324413 PEPMASS=585.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 394.0517 Da; putative annotation: N/A; putative formula: C14H14N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324413 SCANS=2874 54.405201 11.0 57.033001 10.0 85.027802 174.0 87.007103 149.0 92.191002 11.0 111.007202 763.0 129.0177 65.0 135.043793 16.0 141.015396 27.0 147.029007 12.0 154.996902 16.0 173.007507 52.0 179.033493 53.0 191.0186 999.0 209.029297 189.0 213.001801 16.0 231.011703 132.0 362.197906 11.0 393.045593 30.0 537.917297 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324414 PEPMASS=665.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 456.1629 Da; putative annotation: N/A; putative formula: C26H34O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-SIR12d:scan:5576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324414 SCANS=2875 50.8745 10.0 57.0331 19.0 59.012001 14.0 64.435204 11.0 71.012001 19.0 85.027802 295.0 86.030998 15.0 92.188698 23.0 96.698997 12.0 96.958504 17.0 102.2995 12.0 129.017807 54.0 132.720901 14.0 133.013 29.0 146.331696 13.0 147.028503 26.0 152.262802 11.0 158.607498 12.0 173.008102 16.0 191.018402 216.0 201.237396 13.0 209.029297 999.0 245.474197 14.0 473.618988 14.0 514.750671 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324415 PEPMASS=1025.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 850.3603 Da; putative annotation: N/A; putative formula: C52H42N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent4:scan:7096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324415 SCANS=2876 71.012199 68.0 72.991501 157.0 75.007202 102.0 79.826599 17.0 83.298103 16.0 85.027802 243.0 92.1875 38.0 92.193398 51.0 95.012299 78.0 99.006897 24.0 103.002098 55.0 113.022903 999.0 113.030899 42.0 116.981201 92.0 133.012604 30.0 154.995697 43.0 159.802094 20.0 175.023499 312.0 193.033997 174.0 211.0979 18.0 233.029297 35.0 246.490906 20.0 863.395813 120.0 865.38269 43.0 919.388977 31.0 923.38678 36.0 966.400024 22.0 981.403687 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324416 PEPMASS=983.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.35 Da; putative annotation: N/A; putative formula: C37H56N6O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent6:scan:6500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324416 SCANS=2877 71.012001 45.0 71.493698 13.0 72.851799 13.0 72.991302 113.0 75.007103 137.0 85.027702 277.0 87.006798 23.0 89.022598 19.0 95.012299 88.0 99.043404 25.0 101.022598 21.0 103.002296 34.0 106.2677 20.0 113.022697 999.0 115.002098 20.0 116.9813 110.0 124.584 20.0 127.0383 22.0 131.0345 19.0 133.012207 23.0 139.541901 15.0 157.141098 21.0 162.468201 15.0 171.0289 22.0 175.023193 327.0 179.255798 17.0 193.0345 136.0 233.029495 49.0 253.247498 17.0 309.042389 18.0 327.941986 18.0 339.891693 18.0 342.008087 18.0 423.289215 21.0 522.05188 17.0 637.799805 21.0 680.692017 19.0 823.384277 50.0 939.393921 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324417 PEPMASS=310.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 135.9234 Da; putative annotation: N/A; putative formula: C2H3O-1P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324417 SCANS=2878 54.942501 25.0 59.012199 41.0 60.401402 27.0 67.514198 27.0 68.672096 26.0 71.012199 144.0 81.687202 29.0 85.027901 45.0 87.007401 149.0 111.007599 192.0 115.002296 547.0 172.486099 30.0 175.023804 999.0 191.018295 125.0 228.255005 29.0 260.431 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324418 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 136.0376 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324418 SCANS=2879 56.495701 13.0 59.0126 78.0 59.0149 13.0 71.012497 78.0 73.028099 25.0 78.957703 159.0 79.955704 19.0 80.963997 29.0 84.089302 13.0 85.028198 64.0 88.7034 13.0 89.023201 32.0 96.958801 18.0 101.023201 136.0 108.044197 144.0 113.023003 41.0 114.054703 20.0 124.006203 707.0 124.050697 16.0 131.033798 38.0 131.081894 29.0 152.034393 834.0 153.037903 17.0 161.044601 21.0 163.060303 999.0 164.927094 19.0 168.919601 21.0 184.072601 32.0 203.057495 18.0 212.888504 19.0 214.884094 37.0 215.022202 25.0 215.982803 60.0 216.018707 15.0 221.103699 32.0 227.278595 14.0 231.001404 27.0 239.115601 44.0 244.012802 89.0 253.092697 196.0 254.854797 55.0 270.850494 22.0 270.898804 32.0 273.992004 18.0 281.126007 33.0 298.846405 17.0 298.89389 17.0 299.018311 108.0 299.076111 32.0 299.135498 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324419 PEPMASS=269.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-2-carboxylic acid (delta mass: 73.9353 Da; putative annotation: N/A; putative formula: C29H43N9O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_33_HILICneg:scan:8330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324419 SCANS=2880 51.959999 33.0 67.233704 33.0 68.264603 32.0 71.014198 128.0 88.040703 49.0 125.900597 56.0 152.033798 112.0 154.013397 87.0 178.012802 135.0 196.023193 999.0 211.998001 71.0 269.746613 61.0 269.955994 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324420 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 206.0788 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324420 SCANS=2881 57.033199 12.0 58.004601 20.0 59.012501 765.0 70.883003 10.0 71.012497 372.0 72.9916 31.0 83.012497 22.0 85.028198 63.0 87.0075 11.0 89.023102 200.0 95.012497 33.0 101.023102 183.0 101.029404 13.0 113.023003 106.0 119.025902 11.0 119.033501 123.0 143.0336 22.0 179.055206 11.0 295.10321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324421 PEPMASS=659.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 332.0744 Da; putative annotation: N/A; putative formula: C18H14N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:9499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324421 SCANS=2882 59.0131 21.0 83.049797 131.0 89.0242 31.0 91.913902 10.0 101.0243 12.0 109.029503 45.0 121.029503 181.0 122.032997 19.0 125.0243 11.0 147.045303 54.0 148.048706 10.0 169.014297 18.0 179.071304 79.0 205.076904 17.0 205.086899 597.0 206.0905 78.0 327.123901 999.0 328.127014 228.0 507.187805 69.0 508.190887 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324422 PEPMASS=615.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 350.0602 Da; putative annotation: N/A; putative formula: C13H21O5P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:7737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324422 SCANS=2883 60.503201 12.0 62.812698 11.0 65.944504 12.0 71.013199 15.0 89.0242 13.0 91.912598 28.0 91.915298 23.0 99.440903 12.0 119.247299 14.0 120.726303 12.0 125.024399 34.0 140.428207 17.0 146.346497 13.0 161.024506 26.0 163.667892 13.0 165.055603 51.0 169.014099 101.0 170.018402 15.0 177.019104 80.0 185.101898 16.0 189.019394 33.0 191.034607 16.0 195.066299 51.0 195.597107 13.0 205.013794 23.0 206.082306 18.0 208.266693 13.0 233.008896 571.0 234.011993 80.0 245.906693 12.0 263.730713 13.0 265.022888 14.0 265.035095 999.0 266.038788 151.0 267.014496 14.0 269.433594 15.0 273.004395 83.0 274.007202 14.0 289.071808 16.0 300.998596 30.0 305.029907 93.0 306.033386 37.0 307.035095 34.0 308.038605 17.0 309.024811 180.0 309.039398 15.0 310.028687 32.0 359.150391 63.0 407.170593 21.0 452.371613 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324423 PEPMASS=383.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 190.1354 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_22:scan:3719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324423 SCANS=2884 57.033501 22.0 59.012798 180.0 71.012802 258.0 72.991997 322.0 72.996696 15.0 73.028297 54.0 75.007599 364.0 83.012802 13.0 85.028397 302.0 87.007599 135.0 89.0233 154.0 95.012703 48.0 96.958801 36.0 99.0075 32.0 101.023201 116.0 103.002602 198.0 103.038696 11.0 112.984299 31.0 113.0233 618.0 113.0308 10.0 113.047997 11.0 114.026497 18.0 115.002403 23.0 116.010101 16.0 117.017799 29.0 124.006599 16.0 129.018097 46.0 131.033905 96.0 133.013107 75.0 157.012802 47.0 160.841003 131.0 163.023407 30.0 175.023895 68.0 193.034393 381.0 207.137497 15.0 225.124893 11.0 258.999786 12.0 275.138885 15.0 322.991913 11.0 365.157898 15.0 382.175812 21.0 382.230408 11.0 383.056488 37.0 383.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324424 PEPMASS=937.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-Benzoylsucrose (delta mass: 492.1275 Da; putative annotation: N/A; putative formula: C16H24N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8328:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324424 SCANS=2885 87.008698 16.0 113.022598 49.0 119.0345 14.0 121.029198 999.0 122.032501 15.0 135.044601 258.0 141.019699 20.0 143.036102 19.0 159.029007 21.0 161.045898 51.0 163.041595 37.0 179.055206 29.0 193.052994 15.0 223.062393 57.0 283.082092 59.0 323.096985 256.0 324.102112 29.0 445.135193 858.0 446.143799 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324425 PEPMASS=837.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 419.2721 Da; putative annotation: N/A; putative formula: C22H37N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8231:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324425 SCANS=2886 97.064697 11.0 121.065903 15.0 138.092407 42.0 180.103897 39.0 218.1539 126.0 220.168503 28.0 222.111801 42.0 234.111206 13.0 272.202515 22.0 300.2052 11.0 316.227203 588.0 317.234314 30.0 356.255188 15.0 358.239594 999.0 359.240112 63.0 382.247711 13.0 388.246094 24.0 400.248413 485.0 401.251099 36.0 418.258392 364.0 419.259186 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324426 PEPMASS=588.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 398.0122 Da; putative annotation: N/A; putative formula: C15H10O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-01:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324426 SCANS=2887 71.013298 11.0 74.024399 11.0 79.956902 20.0 82.433197 10.0 87.008598 15.0 88.040001 10.0 96.9599 14.0 107.050102 62.0 115.076302 13.0 116.071701 12.0 119.279099 10.0 127.051498 12.0 128.035507 35.0 129.055893 26.0 130.087402 13.0 131.037506 10.0 132.045502 16.0 135.045502 13.0 144.045593 199.0 145.048996 16.0 146.061203 480.0 146.067093 21.0 147.064499 51.0 159.066299 82.0 171.066101 11.0 172.040604 19.0 172.109497 12.0 187.007202 357.0 188.010696 58.0 189.003204 66.0 189.010605 15.0 189.076996 127.0 190.051193 999.0 190.080002 14.0 191.054504 110.0 241.121506 11.0 282.333496 10.0 327.917603 11.0 364.713287 11.0 449.339996 11.0 500.511688 11.0 503.194 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324427 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 240.0629 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324427 SCANS=2888 55.0187 32.0 58.0061 22.0 59.010899 31.0 59.013901 999.0 67.3899 20.0 71.010002 27.0 71.013802 424.0 72.993202 22.0 78.9589 26.0 83.013702 38.0 85.029297 128.0 89.024498 234.0 95.013298 31.0 95.049797 40.0 101.019897 18.0 101.024597 180.0 113.024597 95.0 119.034698 84.0 122.037498 88.0 123.045197 196.0 149.024597 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324428 PEPMASS=257.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324428 SCANS=2889 50.312801 46.0 58.019901 43.0 58.991299 46.0 59.548698 44.0 60.3508 46.0 62.353901 49.0 64.011101 50.0 66.453598 49.0 72.148598 52.0 73.028999 96.0 75.932098 56.0 77.527298 51.0 80.814301 55.0 85.029297 74.0 87.008301 95.0 93.034401 330.0 98.939201 50.0 99.008598 107.0 99.045097 66.0 102.948601 223.0 107.512802 59.0 111.008797 244.0 111.045303 273.0 111.237099 52.0 117.825897 50.0 129.019394 79.0 137.024597 109.0 143.035004 74.0 146.938599 337.0 153.959503 53.0 155.035004 181.0 173.045395 999.0 174.048706 110.0 191.020004 236.0 191.056305 221.0 215.736694 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324429 PEPMASS=350.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 185.1181 Da; putative annotation: N/A; putative formula: C7H16N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324429 SCANS=2890 57.9758 12.0 68.995697 43.0 72.992699 49.0 87.009201 41.0 91.056999 26.0 103.055603 189.0 112.988098 23.0 119.050499 166.0 147.044403 825.0 165.055206 999.0 184.069305 22.0 193.097 30.0 350.234711 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324430 PEPMASS=518.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.1468 Da; putative annotation: N/A; putative formula: C20H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C12:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324430 SCANS=2891 59.0131 286.0 65.515999 85.0 71.013298 307.0 83.049896 419.0 83.825996 83.0 87.611298 81.0 89.0242 550.0 94.2705 91.0 100.5625 86.0 101.0243 236.0 113.024696 139.0 113.620697 87.0 119.034798 149.0 127.008698 87.0 129.450104 87.0 145.085693 85.0 168.826599 88.0 179.056503 222.0 185.341095 90.0 189.092194 999.0 295.134094 983.0 408.906097 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324431 PEPMASS=469.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 154.0259 Da; putative annotation: N/A; putative formula: CH7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:5357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324431 SCANS=2892 71.013397 16.0 85.029198 12.0 101.0242 12.0 108.021599 198.0 109.025101 18.0 109.029503 152.0 113.024399 11.0 151.039703 24.0 152.011398 473.0 153.019394 322.0 154.022797 38.0 163.0401 12.0 165.019196 25.0 315.071991 999.0 316.075287 178.0 317.076385 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324432 PEPMASS=423.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 82.3111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324432 SCANS=2893 59.012501 183.0 71.012398 52.0 82.959396 12.0 87.0075 10.0 89.022903 175.0 94.923698 154.0 101.023102 62.0 113.023399 51.0 116.971001 61.0 118.9683 48.0 119.033501 80.0 131.033798 19.0 141.016098 11.0 143.034103 43.0 145.104797 215.0 149.044601 11.0 152.994507 22.0 161.044998 61.0 176.927307 11.0 179.055801 300.0 258.929993 19.0 279.232391 32.0 281.247986 11.0 283.265198 37.0 341.108398 999.0 341.20401 14.0 341.221893 57.0 363.091095 41.0 387.2948 31.0 423.225708 14.0 423.242188 11.0 423.291809 28.0 423.349609 14.0 423.38681 24.0 423.419891 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324433 PEPMASS=741.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.3502 Da; putative annotation: N/A; putative formula: C32H50O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80RZM_BESC-904-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run366:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324433 SCANS=2894 55.6227 47.0 59.0131 360.0 65.743301 41.0 67.566101 34.0 71.013 184.0 86.727898 35.0 89.024101 399.0 101.0243 140.0 113.0243 101.0 119.034897 158.0 120.075401 38.0 179.056107 275.0 229.294006 43.0 254.313095 41.0 262.957794 36.0 372.561401 39.0 501.321289 51.0 519.33252 999.0 741.40332 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324434 PEPMASS=369.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 190.0488 Da; putative annotation: N/A; putative formula: C8H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324434 SCANS=2895 44.997501 200.0 55.021599 100.0 59.013302 500.0 61.988499 100.0 71.010696 500.0 71.618401 86.0 72.9963 86.0 85.027496 100.0 85.920097 86.0 86.417099 86.0 87.002098 100.0 88.081703 86.0 88.633797 86.0 89.021896 999.0 89.952599 86.0 90.397003 86.0 95.009399 100.0 96.9729 86.0 98.027496 86.0 99.006798 100.0 101.022202 300.0 107.033203 86.0 111.020103 300.0 113.022202 300.0 115.081299 86.0 119.036102 200.0 125.022003 86.0 126.986 100.0 129.022797 200.0 131.032394 300.0 143.029099 100.0 149.047699 86.0 153.025299 86.0 154.990906 100.0 161.048401 100.0 179.059097 200.0 186.990799 86.0 191.054092 100.0 201.151306 86.0 211.097794 86.0 221.062805 200.0 248.970398 86.0 265.14209 86.0 268.915192 86.0 278.984497 86.0 286.913086 100.0 290.828003 86.0 309.194489 86.0 311.492096 86.0 369.227295 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324435 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 105.0425 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324435 SCANS=2896 72.991501 32.0 78.957603 15.0 80.049004 19.0 83.048599 16.0 87.007401 12.0 88.986603 12.0 94.028297 13.0 96.007401 15.0 98.0233 14.0 100.002602 14.0 103.041298 36.0 109.039398 11.0 110.984001 12.0 111.018204 12.0 114.018303 13.0 118.064796 324.0 120.043999 14.0 122.059898 30.0 123.055 27.0 134.059799 114.0 138.054703 12.0 146.059998 10.0 147.031204 22.0 151.050003 10.0 161.047104 34.0 162.054794 999.0 163.050293 23.0 181.060699 22.0 189.066696 10.0 193.060898 27.0 203.082993 10.0 221.092606 165.0 231.076797 19.0 267.098602 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324436 PEPMASS=727.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 548.3358 Da; putative annotation: N/A; putative formula: C32H52O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324436 SCANS=2897 57.704899 48.0 58.165199 29.0 59.0126 389.0 71.012497 244.0 72.992104 33.0 75.341499 28.0 85.028 52.0 89.022903 222.0 92.147697 33.0 95.012802 34.0 101.023003 102.0 101.070198 31.0 113.022797 111.0 119.033302 112.0 143.033203 49.0 161.043594 49.0 179.054901 297.0 225.061203 55.0 444.929413 42.0 510.731201 44.0 519.332397 999.0 727.388123 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324437 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 253.11 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A12:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324437 SCANS=2898 52.690201 122.0 59.013199 393.0 59.107201 103.0 71.013199 198.0 76.189102 150.0 76.603401 130.0 89.0242 999.0 97.021004 163.0 98.301498 112.0 101.024101 234.0 113.024498 267.0 115.585899 133.0 119.034798 182.0 163.126602 153.0 179.056107 173.0 242.255096 126.0 323.534088 130.0 341.103485 403.0 356.127014 460.0 363.195587 132.0 369.148499 129.0 371.150696 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324438 PEPMASS=525.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 184.0244 Da; putative annotation: N/A; putative formula: C6N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324438 SCANS=2899 55.480099 75.0 59.013599 459.0 60.976398 82.0 64.2062 93.0 71.013901 357.0 71.187103 92.0 72.4123 80.0 72.938004 73.0 89.0243 999.0 98.024696 79.0 101.0242 218.0 113.024597 257.0 119.035103 325.0 141.966095 70.0 143.034393 120.0 145.062103 325.0 161.0448 173.0 175.051102 176.0 179.056107 636.0 198.159302 96.0 214.298492 152.0 244.145706 154.0 246.088394 519.0 247.092102 97.0 266.471802 85.0 270.123413 574.0 271.127106 141.0 274.831085 85.0 286.521912 108.0 313.505615 79.0 341.109009 900.0 342.115509 114.0 365.644104 81.0 467.97229 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324439 PEPMASS=336.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 143.2946 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324439 SCANS=2900 59.0126 117.0 59.013 197.0 59.013401 241.0 59.013901 176.0 71.012398 276.0 71.012901 479.0 71.013496 630.0 71.014099 497.0 71.014603 292.0 72.991501 310.0 72.992104 583.0 72.992599 840.0 72.993202 748.0 72.993797 455.0 72.9944 185.0 85.027802 212.0 85.028503 392.0 85.029297 555.0 85.029999 480.0 85.0308 289.0 89.024696 122.0 95.013802 156.0 95.014603 125.0 101.023598 164.0 101.024597 180.0 101.025497 119.0 103.002197 141.0 103.003197 209.0 103.004204 189.0 113.021698 242.0 113.022903 480.0 113.024002 719.0 113.0252 674.0 113.026299 420.0 113.027397 184.0 116.048599 120.0 116.049797 197.0 116.051003 216.0 116.0522 144.0 131.034195 140.0 131.035706 149.0 193.028503 243.0 193.031097 562.0 193.0336 908.0 193.036194 999.0 193.038696 681.0 193.041199 356.0 336.32489 163.0 336.330688 182.0 336.336609 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324440 PEPMASS=713.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 386.1593 Da; putative annotation: N/A; putative formula: C20H34O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324440 SCANS=2901 55.015999 20.0 55.686501 20.0 55.930199 19.0 58.7654 26.0 62.330101 19.0 63.874199 23.0 66.049599 21.0 69.6959 27.0 72.6745 22.0 73.420197 23.0 76.573799 27.0 83.049896 103.0 86.104301 25.0 91.802299 26.0 109.029701 29.0 111.074699 26.0 112.985703 370.0 119.5308 26.0 121.029503 208.0 126.449997 28.0 132.958206 26.0 147.045197 38.0 161.097198 37.0 169.014297 52.0 179.071396 48.0 179.107803 44.0 180.973099 70.0 205.087006 556.0 206.090302 47.0 223.097198 37.0 300.256989 28.0 327.12381 999.0 328.127197 209.0 370.189087 26.0 394.9422 27.0 410.888306 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324441 PEPMASS=578.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 252.1213 Da; putative annotation: N/A; putative formula: C13H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:2624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324441 SCANS=2902 51.285099 20.0 52.069698 19.0 52.1628 19.0 75.009102 29.0 76.230904 18.0 81.513603 20.0 85.029999 244.0 94.186798 22.0 95.014503 114.0 99.009201 86.0 107.038002 25.0 113.025299 642.0 117.019897 48.0 123.216301 19.0 128.855896 22.0 129.020203 39.0 136.692398 20.0 142.899002 21.0 145.714096 22.0 150.050797 36.0 150.057098 395.0 157.015198 28.0 175.026306 199.0 177.020203 24.0 200.859299 19.0 238.855194 20.0 265.488495 23.0 326.091003 999.0 365.406586 27.0 385.093414 20.0 421.18161 20.0 422.67569 19.0 429.6362 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324442 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2Z)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid (delta mass: 57.9539 Da; putative annotation: N/A; putative formula: CO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_2_NEG:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324442 SCANS=2903 291.134308 47.0 349.210388 29.0 393.201904 999.0 415.186005 36.0 433.1492 40.0 451.160492 18.0 451.331512 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324443 PEPMASS=182.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 71.984 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324443 SCANS=2904 65.002197 11.0 68.0131 12.0 110.023697 268.0 111.007599 24.0 120.991997 12.0 136.003098 17.0 136.987106 22.0 138.018707 999.0 138.0439 10.0 163.998093 528.0 182.008804 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324444 PEPMASS=284.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060044:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324444 SCANS=2905 65.035797 16.0 72.822899 16.0 75.507301 17.0 78.244797 16.0 80.163696 15.0 85.029503 166.0 86.1464 16.0 94.262199 18.0 95.013802 134.0 95.606201 15.0 99.008499 23.0 103.0037 35.0 104.806999 16.0 110.436501 15.0 113.024399 999.0 114.119499 17.0 123.203796 15.0 127.517197 16.0 128.253098 16.0 129.019608 19.0 131.412003 22.0 131.4272 15.0 131.442505 15.0 131.451996 16.0 131.478394 19.0 131.485596 25.0 131.501495 22.0 131.506805 60.0 131.518097 34.0 131.524704 29.0 131.529602 64.0 131.5345 31.0 131.540207 35.0 131.545395 28.0 131.550797 37.0 131.557205 22.0 131.577606 20.0 131.698593 17.0 157.0168 22.0 170.913895 16.0 171.542496 15.0 175.024597 456.0 190.854599 18.0 202.246399 17.0 240.633102 17.0 246.998596 15.0 254.746994 16.0 266.066803 138.0 271.876099 17.0 281.779388 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324445 PEPMASS=403.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 210.0374 Da; putative annotation: N/A; putative formula: C6H10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324445 SCANS=2906 59.0131 576.0 71.0131 99.0 72.9925 21.0 85.028999 10.0 88.987701 13.0 89.023903 96.0 101.024101 110.0 103.003403 968.0 119.034798 175.0 191.019501 61.0 193.0354 999.0 193.049194 13.0 209.030807 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324446 PEPMASS=595.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.2075 Da; putative annotation: N/A; putative formula: C19H33N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324446 SCANS=2907 59.014 785.0 71.014198 488.0 85.083603 145.0 89.024696 794.0 90.028397 171.0 100.504402 195.0 101.024902 318.0 113.024696 258.0 119.036003 431.0 179.057404 261.0 224.666107 176.0 251.124802 150.0 489.298004 179.0 490.281311 163.0 551.265625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324447 PEPMASS=751.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 492.2006 Da; putative annotation: N/A; putative formula: C36H29P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324447 SCANS=2908 85.029602 11.0 113.024597 32.0 128.035507 999.0 130.087494 379.0 179.119598 13.0 197.130096 74.0 223.109207 106.0 241.119705 204.0 259.130096 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324448 PEPMASS=563.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 351.0524 Da; putative annotation: N/A; putative formula: C6H9N9O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC5_1:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324448 SCANS=2909 56.750599 80.0 61.215099 90.0 61.261101 82.0 77.622498 90.0 79.957703 999.0 80.965599 390.0 84.8713 90.0 86.877998 83.0 111.8535 107.0 132.046402 123.0 134.486694 106.0 212.003006 490.0 277.757904 101.0 425.01239 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324449 PEPMASS=1331.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 1036.3897 Da; putative annotation: N/A; putative formula: C54H64N6O9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_2974:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324449 SCANS=2910 83.0504 71.0 113.023804 10.0 133.064697 13.0 149.061798 29.0 159.042007 11.0 175.040604 44.0 189.091599 625.0 190.094193 45.0 191.033798 16.0 192.042801 19.0 193.091003 11.0 205.086304 53.0 206.057404 136.0 207.066193 614.0 208.067993 14.0 221.080597 341.0 222.092407 29.0 249.076996 425.0 250.079803 27.0 279.085602 32.0 280.083801 11.0 295.134308 999.0 296.138214 156.0 303.083588 11.0 309.098297 28.0 369.122101 11.0 665.249878 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324450 PEPMASS=421.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of URIDINE-5-MONOPHOSPHATE (delta mass: 97.9777 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_1:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324450 SCANS=2911 60.833302 16.0 70.458702 13.0 78.957397 332.0 85.488098 14.0 94.923599 20.0 96.9683 243.0 105.367897 14.0 106.605698 13.0 111.0186 31.0 115.710098 14.0 133.013504 37.0 138.979202 17.0 150.978806 33.0 172.761795 14.0 192.990005 14.0 211.002197 116.0 280.021393 91.0 296.100189 15.0 302.005707 16.0 323.029785 999.0 324.03479 50.0 362.663391 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324451 PEPMASS=849.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 654.1227 Da; putative annotation: N/A; putative formula: C45H22N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324451 SCANS=2912 51.7066 10.0 75.008301 57.0 79.002701 11.0 89.200798 11.0 99.008202 43.0 109.878403 11.0 110.027397 11.0 129.018707 160.0 160.953598 12.0 169.187805 13.0 172.683197 12.0 177.039993 23.0 195.050095 999.0 237.216507 12.0 269.380402 13.0 282.385193 12.0 321.753204 14.0 348.026703 14.0 369.246887 12.0 377.069092 29.0 395.076385 26.0 412.021912 12.0 413.0896 750.0 591.469971 15.0 716.810608 14.0 727.489929 16.0 728.599915 13.0 736.166382 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324452 PEPMASS=194.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 43.9257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_3:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324452 SCANS=2913 59.013699 49.0 68.995796 32.0 69.034599 50.0 71.013802 76.0 89.024399 95.0 101.024399 89.0 101.060699 21.0 104.014099 24.0 109.029503 22.0 111.081497 26.0 120.009201 39.0 122.024803 21.0 125.097198 77.0 131.035004 23.0 133.0168 30.0 137.011795 40.0 137.097107 29.0 138.989807 27.0 140.084305 43.0 150.019699 83.0 150.989899 38.0 151.027893 19.0 151.061203 999.0 153.091995 404.0 153.128403 149.0 166.984802 182.0 166.992798 20.0 179.009598 29.0 179.107803 20.0 180.0177 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324453 PEPMASS=302.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_19NEG:scan:4430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324453 SCANS=2914 147.003601 163.0 163.033096 11.0 164.006302 16.0 173.474701 10.0 174.998795 52.0 195.005493 49.0 215.011795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324454 PEPMASS=317.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU055153 4,4'-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324454 SCANS=2915 79.9571 185.0 95.013802 46.0 95.502602 11.0 108.021599 999.0 112.985703 19.0 155.988495 90.0 184.052795 52.0 185.060501 39.0 249.022598 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324455 PEPMASS=909.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 734.3874 Da; putative annotation: N/A; putative formula: C52H50N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324455 SCANS=2916 71.013199 48.0 72.992302 46.0 75.008003 37.0 85.028999 291.0 89.023903 21.0 92.083603 40.0 95.013496 83.0 103.003403 29.0 113.024399 999.0 114.027603 42.0 131.035202 24.0 133.014404 28.0 175.024704 339.0 179.143799 34.0 193.035294 22.0 223.133896 125.0 267.123596 117.0 268.127991 23.0 443.156311 446.0 443.22171 19.0 444.158691 71.0 465.250214 144.0 466.253113 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324456 PEPMASS=388.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.9654 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324456 SCANS=2917 59.0131 221.0 59.0135 338.0 59.013901 321.0 71.013 230.0 71.013603 321.0 71.014099 276.0 74.990402 225.0 74.990997 250.0 87.007599 400.0 87.0084 570.0 87.009201 506.0 87.010002 307.0 89.0233 399.0 89.024101 577.0 89.024902 518.0 89.025703 313.0 95.952003 257.0 96.958298 485.0 96.959198 810.0 96.960098 999.0 96.960999 737.0 96.961899 408.0 101.0243 222.0 103.919098 303.0 103.920097 403.0 103.921097 328.0 113.024696 230.0 116.927803 287.0 116.929001 283.0 119.034401 286.0 119.035599 319.0 125.058197 244.0 125.059601 404.0 125.060898 475.0 125.062202 338.0 127.040497 222.0 157.047195 380.0 157.048996 620.0 157.050903 700.0 157.052795 481.0 157.054596 247.0 169.050095 317.0 169.0522 279.0 179.053894 279.0 179.056198 362.0 179.058395 279.0 341.101288 283.0 341.107208 405.0 341.11319 369.0 341.119202 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324457 PEPMASS=388.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 46.9292 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324457 SCANS=2918 59.013 179.0 59.0135 288.0 59.013901 325.0 59.014301 229.0 71.012901 191.0 71.013496 298.0 71.014 305.0 71.014603 201.0 89.022301 273.0 89.023003 589.0 89.023804 929.0 89.024597 974.0 89.025398 649.0 89.026199 331.0 96.9589 160.0 96.959801 227.0 96.960701 198.0 101.022903 167.0 101.023804 257.0 101.024803 257.0 101.025703 166.0 113.023201 203.0 113.0243 270.0 113.025497 216.0 119.032402 232.0 119.033699 396.0 119.034897 507.0 119.036102 390.0 119.0373 228.0 143.033203 135.0 143.034805 181.0 143.036407 147.0 161.043106 149.0 161.044998 207.0 161.046997 176.0 179.051193 308.0 179.053406 552.0 179.055695 755.0 179.057999 625.0 179.060303 374.0 179.0625 141.0 341.094604 340.0 341.100586 668.0 341.106598 999.0 341.11261 938.0 341.1185 589.0 341.124512 267.0 342.106689 178.0 342.112701 228.0 342.118713 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324458 PEPMASS=263.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 128.0083 Da; putative annotation: N/A; putative formula: CN6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_c_Ac10_2_TP6i:scan:4598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324458 SCANS=2919 59.013599 21.0 72.992996 38.0 75.008598 273.0 89.0243 27.0 105.019096 157.0 117.018997 21.0 135.005005 12.0 135.0298 999.0 136.033005 14.0 220.344696 13.0 263.038086 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324459 PEPMASS=208.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 72.9873 Da; putative annotation: N/A; putative formula: H-1N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_2243_1_TP1_1_R3:scan:5776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324459 SCANS=2920 59.012798 17.0 72.991898 16.0 75.007698 470.0 76.011101 28.0 88.9869 23.0 89.023201 48.0 92.994797 35.0 105.018303 53.0 117.018097 18.0 134.997498 16.0 135.028793 999.0 135.053101 14.0 136.032303 134.0 137.033096 22.0 142.991196 11.0 145.007401 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324460 PEPMASS=727.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coumatetralyl (delta mass: 435.9381 Da; putative annotation: N/A; putative formula: C18H12O3S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324460 SCANS=2921 57.975201 31.0 93.034401 175.0 102.7603 11.0 106.042297 216.0 113.014503 11.0 115.055298 21.0 117.0345 24.0 119.050102 132.0 131.421295 10.0 135.044998 194.0 138.032104 133.0 141.070908 999.0 143.050095 215.0 160.956696 14.0 161.024307 13.0 162.953598 16.0 163.011002 35.0 164.950806 24.0 170.009506 31.0 182.009796 31.0 183.017303 205.0 187.039703 128.0 213.299698 11.0 217.986404 14.0 219.081406 118.0 233.980499 11.0 243.989304 42.0 244.436096 11.0 245.097107 145.0 247.112595 215.0 249.958206 127.0 253.985107 13.0 263.106995 17.0 267.989197 32.0 277.952393 13.0 281.992401 21.0 291.102509 254.0 291.11969 19.0 350.186493 11.0 571.519226 13.0 591.653076 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324461 PEPMASS=257.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 98.0735 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324461 SCANS=2922 50.185001 20.0 65.701698 21.0 68.155098 21.0 68.3536 18.0 72.461197 18.0 76.401901 19.0 84.868896 19.0 90.409103 19.0 100.861603 24.0 101.386803 18.0 109.899696 22.0 112.571701 18.0 114.091904 59.0 116.049797 999.0 116.927803 201.0 123.5345 19.0 129.054703 25.0 133.992798 19.0 141.045105 201.0 159.056 110.0 160.039902 83.0 166.404602 19.0 183.913803 24.0 213.437805 23.0 217.586197 36.0 232.096802 19.0 257.129303 307.0 257.176086 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324462 PEPMASS=294.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 115.0628 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324462 SCANS=2923 56.216301 56.0 59.013699 393.0 67.087196 52.0 68.378403 131.0 68.382004 150.0 71.013496 220.0 86.379799 63.0 89.023804 319.0 101.024002 140.0 113.023804 83.0 114.055702 999.0 119.0354 64.0 150.900406 58.0 233.070007 70.0 234.695404 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324463 PEPMASS=635.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 172.0368 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324463 SCANS=2924 127.040199 19.0 151.003799 21.0 161.024506 31.0 171.029694 30.0 171.102295 18.0 178.999603 14.0 179.035202 13.0 244.802597 12.0 255.029694 20.0 271.025909 23.0 300.027405 377.0 301.0354 170.0 319.623108 14.0 331.521393 10.0 399.143005 12.0 435.073608 13.0 445.115204 12.0 463.085999 999.0 584.505005 11.0 623.849915 11.0 626.987183 11.0 635.357117 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324464 PEPMASS=637.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 322.1261 Da; putative annotation: N/A; putative formula: C13H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_1LM_BESC-13-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run45:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324464 SCANS=2925 101.024498 14.0 108.021896 37.0 109.025497 10.0 109.029602 34.0 141.055893 22.0 152.011597 193.0 153.014206 32.0 153.019501 94.0 154.022797 37.0 159.066406 32.0 160.069794 12.0 165.019501 12.0 202.078796 115.0 202.101105 13.0 315.072205 999.0 316.075592 986.0 321.11911 913.0 322.122589 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324465 PEPMASS=189.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 55.9899 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324465 SCANS=2926 59.013699 302.0 68.998199 26.0 71.013901 148.0 71.050201 21.0 72.992996 19.0 73.029602 50.0 81.034599 27.0 87.008797 19.0 87.045197 19.0 89.024399 204.0 95.8564 10.0 99.008797 132.0 99.081596 734.0 100.9879 18.0 112.988297 39.0 115.003799 176.0 115.0401 999.0 115.043701 14.0 115.044998 12.0 127.039902 18.0 127.0765 201.0 143.034897 31.0 145.065796 16.0 145.0867 20.0 171.066605 19.0 189.076996 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324466 PEPMASS=721.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 380.0719 Da; putative annotation: N/A; putative formula: C21H16O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324466 SCANS=2927 71.0158 10.0 89.025299 50.0 113.024803 19.0 119.0355 40.0 143.034393 16.0 149.044907 12.0 156.990707 13.0 161.045502 46.0 168.990097 16.0 179.056595 190.0 199.001205 32.0 229.011398 18.0 259.022095 41.0 341.110413 999.0 342.114594 54.0 379.067413 445.0 380.075195 23.0 721.192993 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324467 PEPMASS=484.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 143.0706 Da; putative annotation: N/A; putative formula: C5H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324467 SCANS=2928 59.016201 766.0 71.016899 525.0 89.028702 999.0 101.026604 876.0 113.021004 530.0 119.031799 544.0 147.046097 680.0 160.080704 630.0 323.123993 672.0 484.233002 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324468 PEPMASS=500.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 309.0677 Da; putative annotation: N/A; putative formula: C7H15N7O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324468 SCANS=2929 55.539398 12.0 67.161903 13.0 85.027802 66.0 87.007202 165.0 111.007103 999.0 129.018005 23.0 173.007904 27.0 191.018707 794.0 191.677597 14.0 250.462006 18.0 376.172607 13.0 458.160187 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324469 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 100.0156 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324469 SCANS=2930 51.867699 55.0 52.313801 61.0 59.012501 404.0 65.437302 84.0 71.012299 389.0 73.027901 116.0 75.124496 70.0 77.816498 76.0 85.027901 81.0 89.022903 999.0 91.798798 166.0 99.007004 219.0 101.022797 275.0 113.023003 326.0 119.0336 319.0 121.483704 86.0 141.0177 206.0 145.578201 79.0 161.044296 110.0 171.131195 78.0 175.535995 68.0 179.055603 171.0 224.988907 81.0 300.38089 70.0 300.569885 97.0 408.560791 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324470 PEPMASS=415.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 57.9605 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:5809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324470 SCANS=2931 114.125298 10.0 179.109497 25.0 191.108704 24.0 245.155899 30.0 279.233795 50.0 289.146698 13.0 311.204712 24.0 313.218811 133.0 339.197815 104.0 357.208588 999.0 386.557892 10.0 415.158508 36.0 415.289307 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324471 PEPMASS=507.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.2388 Da; putative annotation: N/A; putative formula: C16H33N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX02N:scan:5374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324471 SCANS=2932 59.012199 987.0 59.539799 35.0 71.0121 395.0 89.022598 999.0 99.685204 35.0 101.022499 174.0 113.022499 80.0 119.033302 320.0 179.055298 88.0 311.294891 171.0 327.232513 350.0 501.299011 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324472 PEPMASS=236.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 84.9752 Da; putative annotation: N/A; putative formula: CH-1N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B4_Hilic_neg:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324472 SCANS=2933 61.9879 814.0 65.013496 33.0 65.998001 32.0 66.012001 23.0 67.029297 13.0 69.009201 18.0 72.991096 13.0 82.028397 40.0 83.0233 72.0 91.0298 15.0 94.030502 38.0 95.026901 28.0 96.009102 18.0 96.0205 25.0 97.039597 12.0 98.0345 16.0 100.005203 16.0 107.029503 26.0 108.018501 193.0 109.041397 20.0 110.034203 23.0 111.021004 13.0 112.012497 43.0 119.0252 48.0 120.0308 26.0 120.057503 16.0 122.023804 38.0 123.016502 31.0 124.004898 35.0 127.014 18.0 135.013504 16.0 136.019302 29.0 136.999405 18.0 138.021103 18.0 138.034103 18.0 139.012207 22.0 139.048996 19.0 140.010895 15.0 147.029404 55.0 151.026199 999.0 153.0383 16.0 157.940903 16.0 203.102005 22.0 208.033997 18.0 208.126099 14.0 217.908905 51.0 218.119003 23.0 221.124298 21.0 236.122498 19.0 236.140793 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324473 PEPMASS=434.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 248.0693 Da; putative annotation: N/A; putative formula: C14H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:14:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324473 SCANS=2934 55.718201 16.0 116.016701 135.0 140.070999 37.0 142.069 532.0 146.421997 15.0 151.818893 16.0 167.082001 29.0 186.059204 999.0 324.184509 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324474 PEPMASS=380.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dobutamine (delta mass: 79.9579 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_106NEG:scan:4073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324474 SCANS=2935 79.957703 102.0 80.965698 13.0 122.038002 51.0 123.045898 18.0 300.162598 761.0 380.119995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324475 PEPMASS=627.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.3552 Da; putative annotation: N/A; putative formula: C28H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324475 SCANS=2936 51.706001 247.0 59.012299 583.0 59.5937 219.0 63.512299 196.0 71.012199 727.0 73.309502 256.0 73.643402 237.0 84.9095 247.0 85.028099 332.0 89.023003 999.0 95.678001 242.0 100.3825 237.0 101.023003 466.0 113.0233 304.0 119.033302 437.0 121.028099 535.0 125.095802 799.0 171.101898 286.0 179.056107 278.0 236.948395 261.0 339.198792 473.0 627.407227 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324476 PEPMASS=505.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.2571 Da; putative annotation: N/A; putative formula: C18H34N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097172_n:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324476 SCANS=2937 59.012501 889.0 62.124001 137.0 71.012199 607.0 77.758598 148.0 89.023102 874.0 101.022797 402.0 112.984299 261.0 113.023598 284.0 116.503403 156.0 119.0933 154.0 188.291306 177.0 200.146896 182.0 243.692307 177.0 261.749603 157.0 281.260986 601.0 325.250702 498.0 330.119385 194.0 467.390106 214.0 473.299713 210.0 505.31311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324477 PEPMASS=345.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 164.0476 Da; putative annotation: 3,4-Dihydroxyhydrocinnamic acid; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324477 SCANS=2938 59.012501 80.0 109.028198 40.0 109.064598 28.0 119.049004 127.0 121.028397 29.0 135.0439 33.0 137.059692 313.0 163.0392 157.0 181.049896 999.0 182.053406 25.0 345.097504 32.0 345.22821 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324478 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 134.0577 Da; putative annotation: D-(+)-Arabitol; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324478 SCANS=2939 58.0047 14.0 59.012501 441.0 71.012497 342.0 71.195396 14.0 72.991699 17.0 73.028297 49.0 85.028198 36.0 89.023102 206.0 101.022903 89.0 113.022797 24.0 119.033203 12.0 131.033401 29.0 149.044205 38.0 151.025803 54.0 151.059906 999.0 192.682098 10.0 283.103394 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324479 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 164.0692 Da; putative annotation: L-Iditol; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324479 SCANS=2940 56.999001 12.0 59.014 999.0 71.013802 61.0 73.0289 64.0 85.028999 65.0 87.009102 15.0 89.024498 184.0 91.054703 151.0 101.0252 43.0 103.039803 240.0 109.030701 13.0 119.034698 88.0 119.0467 16.0 127.039001 23.0 139.050201 14.0 145.050507 33.0 161.082397 27.0 162.088501 11.0 163.004395 32.0 163.038406 111.0 163.060806 288.0 267.086395 18.0 327.075989 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324480 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 114.0682 Da; putative annotation: 2-Ethyl-2-hydroxybutyric acid; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324480 SCANS=2941 55.018902 17.0 57.0345 18.0 59.013901 999.0 59.0168 17.0 59.018398 18.0 68.995796 85.0 71.009903 13.0 71.013901 367.0 72.993103 15.0 73.029503 18.0 83.013802 28.0 85.029602 85.0 85.066002 343.0 89.024498 208.0 91.457603 22.0 91.463799 26.0 95.013901 16.0 101.024498 166.0 112.985802 45.0 113.024498 96.0 113.061096 46.0 115.0765 28.0 119.035103 101.0 127.076599 28.0 131.061203 18.0 131.071396 778.0 131.081604 14.0 143.637405 10.0 161.045502 11.0 173.082199 20.0 186.264206 10.0 293.124695 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324481 PEPMASS=274.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 44.0225 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324481 SCANS=2942 67.673401 33.0 72.993103 38.0 73.293503 32.0 84.6269 33.0 85.040398 48.0 111.380402 32.0 113.0355 112.0 116.071701 451.0 129.103394 112.0 141.9655 33.0 166.858994 37.0 186.124802 190.0 189.368393 36.0 201.962402 53.0 229.957901 70.0 230.114502 999.0 274.093506 160.0 274.141296 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324482 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Tyr (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324482 SCANS=2943 70.835503 11.0 73.040604 262.0 119.050102 71.0 130.867401 11.0 131.046005 54.0 155.671402 11.0 163.040207 38.0 180.066498 342.0 193.0979 191.0 237.087906 999.0 281.033203 15.0 281.114197 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324483 PEPMASS=235.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 100.9512 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324483 SCANS=2944 59.012699 39.0 61.987202 318.0 63.320301 10.0 72.991997 46.0 75.007599 386.0 83.964203 10.0 86.573402 10.0 89.023201 38.0 117.018097 17.0 135.028793 999.0 163.950302 16.0 220.218094 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324484 PEPMASS=411.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.105 Da; putative annotation: N/A; putative formula: C13H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324484 SCANS=2945 57.034401 12.0 59.013599 62.0 71.013802 68.0 72.992996 93.0 73.029404 122.0 75.008598 21.0 85.029404 202.0 87.008598 15.0 89.0243 73.0 95.013802 59.0 99.008698 29.0 101.0243 18.0 103.003601 49.0 113.024399 999.0 115.003502 42.0 117.019402 15.0 129.019501 22.0 131.034897 41.0 133.014206 123.0 157.014099 28.0 175.024704 248.0 191.107697 305.0 193.035202 121.0 235.097107 21.0 411.129395 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324485 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Gly (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_1:scan:4814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324485 SCANS=2946 59.012699 12.0 74.023697 164.0 85.039597 172.0 87.055199 15.0 88.0392 21.0 89.0233 13.0 96.044403 13.0 101.023598 12.0 106.041298 28.0 107.049103 233.0 108.0541 11.0 111.018799 21.0 131.045105 156.0 132.029297 13.0 134.060104 26.0 139.086502 10.0 176.070404 35.0 180.065796 23.0 193.097397 63.0 219.076904 34.0 219.112503 15.0 237.027893 12.0 237.087296 999.0 238.090607 79.0 281.087189 13.0 281.114014 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324486 PEPMASS=385.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 192.0427 Da; putative annotation: N/A; putative formula: C3H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324486 SCANS=2947 67.995796 28.0 134.036102 27.0 149.059906 65.0 163.039093 11.0 178.026093 64.0 193.049896 999.0 267.066315 13.0 282.088806 11.0 297.112915 10.0 298.085297 18.0 313.108398 45.0 341.103607 28.0 385.094391 22.0 385.185699 20.0 385.230591 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324487 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 157.0376 Da; putative annotation: N/A; putative formula: C6H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_12:scan:29348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324487 SCANS=2948 158.005402 999.0 211.467896 69.0 223.056305 554.0 227.058105 485.0 245.037399 542.0 257.031311 57.0 271.043304 582.0 271.048492 605.0 271.053802 502.0 271.053802 639.0 271.695007 57.0 315.040009 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324488 PEPMASS=1271.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licoricidin (delta mass: 848.4423 Da; putative annotation: N/A; putative formula: C42H64N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3246:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324488 SCANS=2949 163.0383 15.0 176.082901 15.0 177.093002 27.0 189.090698 30.0 192.086105 11.0 203.106796 206.0 204.0784 26.0 207.101898 76.0 215.108398 38.0 218.095901 15.0 219.106003 49.0 231.103104 21.0 233.118698 74.0 245.117996 20.0 311.093414 13.0 322.12381 15.0 339.129211 13.0 347.204407 11.0 391.18811 30.0 423.217804 999.0 424.2211 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324489 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380564-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (delta mass: 610.1526 Da; putative annotation: N/A; putative formula: C19H34N2O18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3024:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324489 SCANS=2950 165.019394 34.0 193.016998 18.0 271.024414 48.0 285.038696 16.0 299.017487 334.0 314.042603 999.0 315.048798 113.0 607.130981 13.0 609.145996 945.0 610.146423 142.0 611.148071 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324490 PEPMASS=1129.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 630.123 Da; putative annotation: N/A; putative formula: C30H30O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324490 SCANS=2951 92.3937 13.0 117.037498 17.0 124.040398 20.0 162.998596 17.0 164.063004 17.0 169.0186 30.0 187.038696 15.0 213.049301 11.0 235.033005 13.0 238.508804 17.0 264.037689 13.0 271.043213 19.0 279.992188 21.0 290.694885 12.0 291.031891 130.0 292.038696 109.0 293.050415 47.0 296.033386 103.0 297.042908 11.0 307.018585 19.0 308.030701 22.0 314.039398 15.0 319.027588 303.0 320.030487 42.0 335.016602 13.0 336.03009 178.0 337.0336 163.0 338.0354 13.0 447.243805 12.0 499.087585 999.0 500.087585 163.0 502.557495 11.0 515.981384 14.0 629.105713 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324491 PEPMASS=1133.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169000-02![(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 378.6198 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3213:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324491 SCANS=2952 87.008904 15.0 113.026703 24.0 119.034897 13.0 133.029404 73.0 134.033203 18.0 135.042892 90.0 153.050201 15.0 161.024399 999.0 162.026703 49.0 179.030502 48.0 187.037399 17.0 314.110809 13.0 331.124786 12.0 350.634491 13.0 375.107391 11.0 461.163208 54.0 463.197815 10.0 593.208618 85.0 594.212524 25.0 755.23938 792.0 756.242493 256.0 757.245178 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324492 PEPMASS=1255.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385175-01!7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one (delta mass: 628.1139 Da; putative annotation: N/A; putative formula: C37H20N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_GE3_01_3042:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324492 SCANS=2953 71.015701 12.0 85.030098 15.0 101.025101 13.0 133.036697 14.0 145.047607 11.0 161.022995 781.0 162.024796 17.0 163.060104 48.0 171.039307 11.0 211.336304 10.0 261.76709 19.0 275.021301 13.0 292.033905 10.0 367.067413 14.0 393.074005 111.0 408.060089 17.0 409.067505 24.0 419.040405 13.0 437.065094 284.0 438.066986 47.0 479.086304 18.0 481.054596 999.0 482.056488 180.0 483.062286 21.0 627.110229 540.0 628.120422 103.0 629.116516 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324493 PEPMASS=351.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-epsilon-Acetyllysine (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:F_24H_Campy_60stepped_1E5_Top5:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324493 SCANS=2954 58.028599 18.0 58.028801 39.0 58.028999 61.0 58.029202 61.0 58.029499 39.0 58.029701 17.0 128.071899 11.0 139.086899 15.0 139.087708 17.0 139.088501 14.0 143.116699 15.0 143.117493 35.0 143.118301 56.0 143.119095 61.0 143.119904 40.0 143.120697 20.0 145.093704 11.0 145.094604 16.0 145.095398 46.0 145.096207 156.0 145.097107 317.0 145.0979 488.0 145.098694 484.0 145.099503 309.0 145.100403 146.0 145.101196 37.0 187.101898 19.0 187.103195 25.0 187.104401 72.0 187.105606 250.0 187.106796 566.0 187.108002 910.0 187.109207 999.0 187.110397 682.0 187.111694 355.0 187.1129 101.0 187.114105 26.0 187.115295 16.0 187.116501 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324494 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324494 SCANS=2955 51.447899 103.0 58.588699 100.0 59.012901 362.0 60.0616 105.0 61.9874 266.0 62.6572 94.0 67.8825 115.0 70.223099 99.0 71.0131 178.0 79.456802 106.0 83.971802 110.0 84.935303 104.0 89.023499 999.0 101.023804 287.0 111.692101 89.0 113.023499 164.0 114.8255 103.0 119.034103 129.0 159.028397 180.0 180.716095 104.0 221.066605 124.0 301.928497 106.0 306.193512 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324495 PEPMASS=384.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 125.0148 Da; putative annotation: N/A; putative formula: C4H4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1711_Ld1s_spleen_P80_1_20200814211213:scan:79 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324495 SCANS=2956 70.245399 22.0 78.950104 16.0 78.954803 486.0 79.953102 55.0 96.5382 13.0 96.968697 999.0 123.997299 10.0 124.0065 293.0 138.979202 56.0 168.990204 29.0 199.001099 43.0 259.022308 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324496 PEPMASS=665.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 338.0406 Da; putative annotation: N/A; putative formula: C15H10N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:8743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324496 SCANS=2957 51.088902 55.0 53.509399 70.0 59.764801 70.0 63.3032 75.0 64.184799 75.0 68.747299 75.0 69.380798 73.0 81.4851 72.0 82.386398 64.0 83.049896 122.0 88.770401 71.0 89.456398 71.0 105.416 83.0 121.029701 106.0 148.401596 72.0 165.871902 79.0 169.014694 114.0 179.056396 90.0 192.632507 83.0 205.0867 397.0 228.220505 86.0 243.230392 106.0 300.028198 132.0 323.017609 107.0 327.12381 999.0 328.127991 274.0 374.324005 99.0 395.657013 88.0 432.812805 80.0 463.089203 121.0 477.177307 178.0 620.501282 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324497 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 212.1412 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324497 SCANS=2958 50.9342 31.0 57.033699 74.0 59.013 162.0 60.122398 43.0 66.914299 35.0 68.994698 41.0 71.0131 184.0 72.863403 36.0 73.028801 41.0 75.008102 97.0 85.028999 648.0 94.995102 41.0 95.013496 202.0 96.802299 50.0 99.008301 103.0 103.003304 50.0 112.985802 156.0 113.0243 999.0 129.019302 46.0 141.091904 289.0 143.107697 393.0 175.025208 267.0 199.000107 39.0 203.344299 39.0 211.134003 548.0 216.990204 94.0 255.160995 214.0 264.990906 68.0 282.981506 58.0 284.999603 42.0 292.6492 47.0 319.158203 349.0 382.042389 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324498 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324498 SCANS=2959 59.012501 52.0 69.901604 10.0 71.012497 40.0 89.023201 25.0 101.023003 13.0 108.020103 15.0 122.035797 26.0 125.022903 18.0 147.043304 30.0 148.051498 89.0 149.059402 999.0 233.065903 15.0 457.155396 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324499 PEPMASS=1191.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169467-03_C42H66O14_Hexopyranose, 1-O-[3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- (delta mass: 397.736 Da; putative annotation: N/A; putative formula: H10O-1P12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324499 SCANS=2960 101.027199 15.0 102.028 15.0 119.0345 41.0 125.023201 21.0 161.041595 43.0 179.054596 50.0 207.007797 14.0 269.137604 13.0 292.730194 12.0 329.416687 14.0 371.584595 18.0 409.179108 11.0 587.396301 999.0 588.397827 175.0 589.418213 15.0 629.415283 27.0 630.401978 26.0 659.416077 31.0 673.348816 12.0 748.563477 10.0 749.452209 120.0 750.468323 18.0 793.365784 28.0 793.442322 308.0 793.65918 14.0 794.434021 75.0 861.412903 15.0 1191.159668 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324500 PEPMASS=1186.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (delta mass: 920.9947 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8288:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324500 SCANS=2961 71.014603 16.0 185.133606 43.0 191.140503 28.0 193.157196 28.0 203.138596 14.0 219.140701 13.0 221.154694 456.0 222.156296 28.0 237.147797 39.0 265.144287 999.0 266.149109 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324501 PEPMASS=730.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 551.4929 Da; putative annotation: N/A; putative formula: C35H61N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324501 SCANS=2962 59.011002 59.0 59.013901 999.0 61.988602 70.0 71.013802 565.0 72.016998 33.0 72.045403 53.0 72.992897 69.0 85.029503 88.0 89.024399 809.0 101.024399 380.0 113.024498 209.0 119.034897 402.0 125.856697 39.0 131.035095 47.0 132.308105 36.0 143.034897 87.0 161.045593 97.0 179.056107 200.0 225.221695 273.0 253.212006 39.0 261.803711 36.0 271.227509 76.0 326.269501 607.0 327.275299 91.0 568.492981 58.0 569.498474 81.0 610.884277 44.0 730.553284 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324502 PEPMASS=383.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Phe (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324502 SCANS=2963 58.0284 39.0 59.012299 29.0 71.012199 26.0 73.027901 30.0 73.039299 453.0 73.043503 13.0 84.043999 11.0 91.053703 27.0 91.797699 17.0 96.968102 15.0 101.022697 17.0 127.050003 14.0 147.044006 165.0 162.091202 10.0 164.070602 401.0 175.086395 17.0 177.102295 114.0 189.102005 16.0 221.092499 999.0 263.103088 18.0 293.114014 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324503 PEPMASS=343.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305167 Harman (delta mass: 162.0622 Da; putative annotation: N/A; putative formula: C9H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324503 SCANS=2964 138.031006 105.0 163.075394 14.0 166.0625 17.0 179.070206 11.0 180.078201 20.0 181.085999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324504 PEPMASS=505.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 315.0787 Da; putative annotation: N/A; putative formula: C13H19NO4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:2146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324504 SCANS=2965 72.726898 44.0 81.113197 34.0 86.2033 35.0 97.956703 39.0 128.050598 45.0 128.555496 39.0 144.045395 145.0 146.055496 35.0 146.061401 214.0 161.248703 36.0 166.033401 40.0 173.519104 168.0 173.528305 76.0 180.736298 35.0 190.050003 999.0 191.054794 56.0 211.716995 38.0 212.031998 40.0 238.907104 36.0 245.690094 32.0 272.74649 35.0 403.093903 160.0 438.000305 38.0 452.87439 43.0 466.250885 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324505 PEPMASS=527.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 186.032 Da; putative annotation: N/A; putative formula: C11H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097001_n:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324505 SCANS=2966 52.783199 174.0 54.9347 167.0 56.5205 185.0 59.012299 648.0 62.041401 160.0 63.463799 154.0 69.358002 196.0 71.012398 537.0 72.893097 199.0 87.696098 203.0 89.023003 999.0 90.427498 217.0 101.023003 506.0 113.022797 261.0 119.033699 415.0 130.347107 190.0 147.869797 205.0 148.102402 190.0 179.055298 396.0 203.032501 289.0 271.098389 489.0 337.096588 448.0 365.090302 285.0 379.108795 806.0 472.610901 213.0 481.143799 215.0 527.14563 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324506 PEPMASS=200.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl indole-4-carboxylate (delta mass: 26.0149 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CY:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324506 SCANS=2967 115.041496 12.0 131.036697 11.0 140.049606 77.0 159.031693 62.0 168.044601 198.0 174.055206 999.0 200.016998 69.0 200.070999 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324507 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0836 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324507 SCANS=2968 59.013302 680.0 71.013397 416.0 79.592102 79.0 85.306099 97.0 87.992401 88.0 89.0242 546.0 91.914101 221.0 99.779198 96.0 99.782501 98.0 101.024498 235.0 113.024399 171.0 115.0765 114.0 119.035202 173.0 127.403999 112.0 145.087097 999.0 160.076706 147.0 176.071396 91.0 233.009399 156.0 242.993607 137.0 263.019592 353.0 303.282715 103.0 307.139496 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324508 PEPMASS=323.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 141.9384 Da; putative annotation: N/A; putative formula: CH2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324508 SCANS=2969 54.808102 21.0 59.013199 134.0 59.7444 22.0 60.9865 38.0 65.531197 25.0 70.945099 25.0 71.013397 197.0 73.029099 37.0 84.740997 28.0 89.0242 80.0 94.033897 27.0 95.565498 31.0 101.024101 78.0 181.055603 45.0 181.058899 26.0 181.071594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324509 PEPMASS=955.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 628.2398 Da; putative annotation: N/A; putative formula: C32H44N4OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:8246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324509 SCANS=2970 56.150501 37.0 58.615601 34.0 65.117104 39.0 67.948196 43.0 79.597504 39.0 83.049797 98.0 89.024101 60.0 91.913101 132.0 99.442398 42.0 112.279099 44.0 121.029503 90.0 125.024399 67.0 150.492096 44.0 169.014603 72.0 179.071594 67.0 198.865906 42.0 205.0867 504.0 228.043701 57.0 259.997498 47.0 261.003998 58.0 263.669403 57.0 272.431 44.0 313.837402 56.0 327.123505 999.0 328.126801 276.0 372.633209 43.0 477.17749 177.0 505.276001 45.0 549.041382 49.0 692.996216 48.0 762.494385 51.0 788.559326 54.0 922.373108 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324510 PEPMASS=1047.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 524.1567 Da; putative annotation: N/A; putative formula: C27H24N8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8353:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324510 SCANS=2971 133.030197 52.0 134.037399 11.0 135.044998 92.0 137.0298 14.0 161.024399 595.0 162.027802 13.0 163.039993 74.0 179.035599 163.0 181.048706 12.0 247.061005 34.0 361.095398 11.0 523.1474 999.0 524.148193 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324511 PEPMASS=971.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glabridin (delta mass: 648.2983 Da; putative annotation: N/A; putative formula: C35H44N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8422:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324511 SCANS=2972 109.028099 43.0 121.027901 15.0 135.043198 211.0 147.044098 22.0 175.075302 25.0 201.0905 124.0 305.120209 12.0 323.128113 999.0 324.131592 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324512 PEPMASS=405.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 176.0489 Da; putative annotation: N/A; putative formula: C11H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324512 SCANS=2973 78.956802 148.0 96.968399 370.0 138.970093 98.0 139.984406 99.0 146.041595 101.0 211.007095 243.0 212.003799 973.0 229.0121 999.0 230.019897 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324513 PEPMASS=729.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 388.4137 Da; putative annotation: N/A; putative formula: C27H52N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2sm_neg:scan:10733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324513 SCANS=2974 59.012901 39.0 61.633099 31.0 65.7808 25.0 67.323898 24.0 71.012703 72.0 71.596603 26.0 89.023399 187.0 92.215401 57.0 92.220703 127.0 99.130203 26.0 101.023598 86.0 101.113098 30.0 107.016899 27.0 113.023499 49.0 118.2342 27.0 119.033997 141.0 140.011093 40.0 143.034195 52.0 150.0495 32.0 161.043793 97.0 179.054794 339.0 181.117294 32.0 226.453903 32.0 251.199707 95.0 252.205093 63.0 253.215607 159.0 254.218796 116.0 267.230408 71.0 268.234894 44.0 282.250885 52.0 295.26181 52.0 315.394287 31.0 341.106293 999.0 387.111115 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324514 PEPMASS=349.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:10591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324514 SCANS=2975 50.191399 23.0 52.136398 26.0 55.436001 27.0 56.193298 23.0 56.375801 29.0 56.377201 33.0 58.788101 32.0 74.866203 27.0 78.543297 31.0 83.049896 999.0 83.134804 28.0 83.710701 29.0 84.053101 131.0 85.313202 28.0 91.9133 36.0 93.034302 99.0 97.907402 30.0 99.406097 39.0 106.691803 36.0 107.185799 34.0 111.045197 61.0 121.029404 359.0 122.032997 65.0 126.2379 30.0 137.024506 127.0 147.045395 48.0 151.315903 32.0 163.291595 37.0 189.092102 952.0 190.095398 323.0 193.084702 119.0 195.211899 30.0 197.094604 35.0 200.692093 31.0 203.573898 35.0 205.087204 106.0 243.726395 31.0 252.090897 33.0 311.128693 539.0 312.132507 258.0 313.134399 56.0 349.127289 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324515 PEPMASS=1003.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 810.269 Da; putative annotation: N/A; putative formula: C49H38N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324515 SCANS=2976 50.4851 15.0 57.4604 14.0 59.014099 108.0 71.014099 156.0 72.9935 192.0 73.0298 61.0 75.009102 51.0 85.0298 100.0 87.009102 50.0 88.216797 15.0 89.024696 139.0 95.014198 37.0 96.960503 237.0 98.956703 18.0 99.009003 27.0 101.024803 113.0 103.004204 115.0 103.040703 17.0 111.479301 33.0 113.024902 461.0 115.004303 20.0 117.0196 15.0 119.035698 33.0 125.025002 433.0 126.904503 18.0 131.035507 114.0 133.014603 42.0 149.046402 17.0 157.014801 43.0 163.025406 26.0 175.025497 134.0 193.036194 999.0 214.847794 17.0 215.697098 15.0 235.046707 33.0 265.057587 218.0 287.091705 17.0 295.06781 22.0 301.055389 32.0 319.067993 90.0 337.0784 256.0 355.087311 25.0 390.129303 14.0 517.143921 242.0 633.551392 16.0 679.19751 17.0 839.670715 15.0 841.248779 316.0 1003.030823 24.0 1003.302185 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324516 PEPMASS=460.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 119.0584 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324516 SCANS=2977 59.014198 25.0 71.013901 10.0 74.025101 280.0 89.024399 47.0 113.0242 11.0 117.018898 37.0 118.051102 999.0 119.034401 25.0 161.044998 16.0 179.056793 75.0 341.108704 632.0 460.167999 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324517 PEPMASS=447.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 262.0772 Da; putative annotation: N/A; putative formula: C15H11N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324517 SCANS=2978 78.959801 119.0 128.034607 684.0 155.081497 112.0 166.061798 58.0 184.073807 334.0 185.053497 366.0 411.117188 999.0 429.120605 974.0 447.136597 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324518 PEPMASS=135.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 24.9922 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048146TP00_3Philic_P3A3_01_14245:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324518 SCANS=2979 20.764 35.0 26.4132 52.0 33.322601 31.0 33.817101 31.0 33.938499 31.0 33.969799 31.0 35.160999 31.0 35.798401 31.0 36.753101 31.0 37.152802 31.0 37.573101 31.0 37.895401 31.0 38.239601 31.0 38.9702 31.0 40.260399 31.0 41.998402 999.0 42.362301 77.0 44.041801 31.0 45.087299 35.0 45.705002 31.0 46.184898 31.0 46.590698 31.0 47.101299 31.0 47.808998 31.0 48.678398 31.0 49.1516 31.0 49.274601 31.0 49.754002 31.0 58.0285 230.0 64.007004 233.0 65.014801 240.0 65.998901 132.0 66.147102 42.0 66.164299 66.0 68.256302 52.0 69.008301 230.0 75.438698 56.0 75.488098 59.0 80.250999 35.0 80.966003 198.0 81.707397 42.0 90.009697 195.0 92.0252 390.0 93.008301 94.0 93.0354 167.0 99.927299 104.0 107.027 216.0 108.022102 164.0 134.035599 115.0 134.118195 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324519 PEPMASS=384.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 125.012 Da; putative annotation: N/A; putative formula: C5H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324519 SCANS=2980 56.0145 14.0 59.012299 26.0 64.172997 11.0 74.005501 67.0 75.007202 17.0 78.957497 181.0 79.956001 15.0 80.963898 31.0 81.714104 13.0 83.727798 14.0 86.0233 21.0 87.007301 17.0 96.9608 32.0 96.968002 674.0 100.904602 14.0 101.022903 21.0 103.604401 13.0 105.017799 63.0 105.288902 13.0 124.0056 418.0 124.990799 15.0 126.001404 42.0 126.985397 16.0 128.033905 23.0 132.028503 38.0 138.978897 38.0 146.044205 44.0 151.982697 65.0 166.0159 999.0 168.988998 51.0 196.027603 15.0 199.000595 33.0 221.127304 21.0 221.146698 14.0 241.011703 16.0 259.020813 575.0 266.03241 43.0 271.360687 16.0 285.986206 24.0 286.058105 439.0 343.456085 13.0 343.503998 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324520 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 99.0654 Da; putative annotation: N/A; putative formula: CH5N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:8498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324520 SCANS=2981 51.665798 12.0 57.9743 21.0 59.012299 73.0 61.986801 19.0 70.028297 43.0 71.048698 31.0 78.957199 18.0 85.027397 13.0 85.869102 13.0 87.054703 26.0 110.445198 13.0 124.0056 38.0 130.031494 136.0 130.942596 33.0 132.047302 62.0 146.080399 717.0 147.057495 94.0 210.111694 14.0 217.117905 248.0 218.004898 14.0 277.120605 999.0 278.12439 32.0 294.169586 15.0 376.138611 20.0 376.19339 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324521 PEPMASS=843.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 650.3455 Da; putative annotation: N/A; putative formula: C38H50O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324521 SCANS=2982 59.012798 363.0 60.6096 78.0 69.996498 65.0 70.032501 69.0 70.1744 63.0 71.012802 917.0 72.992104 677.0 73.028397 127.0 73.151299 59.0 75.007797 403.0 76.604698 65.0 82.528 73.0 83.012802 83.0 85.028603 427.0 86.2276 74.0 87.007896 165.0 89.023499 153.0 92.296799 72.0 95.012901 111.0 99.007797 239.0 101.023499 149.0 101.467903 65.0 102.778099 76.0 103.002998 105.0 103.182297 67.0 112.0158 118.0 113.023499 954.0 131.034302 176.0 133.013596 218.0 140.720596 70.0 153.016602 73.0 153.521194 70.0 154.995605 304.0 175.023804 83.0 176.273697 91.0 193.035004 697.0 214.440399 72.0 257.028503 123.0 573.846985 67.0 725.7677 80.0 794.901672 80.0 843.381409 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324522 PEPMASS=933.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eupatorin-5-methylether CollisionEnergy:102040 (delta mass: 576.44 Da; putative annotation: N/A; putative formula: C36H64OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:11117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324522 SCANS=2983 148.7453 39.0 148.756302 28.0 148.766006 22.0 173.538498 66.0 209.292297 13.0 284.031311 26.0 299.056702 19.0 312.026398 65.0 313.025787 13.0 327.050507 438.0 328.053711 28.0 333.205688 17.0 342.026001 16.0 342.073914 508.0 343.077789 34.0 357.09729 999.0 358.100403 67.0 577.269897 27.0 929.469177 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324523 PEPMASS=1359.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 680.3788 Da; putative annotation: N/A; putative formula: C37H52N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324523 SCANS=2984 455.315308 50.0 499.309113 14.0 517.315674 254.0 518.317078 27.0 551.703003 13.0 559.327576 42.0 679.369324 999.0 680.37207 143.0 1197.703125 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324524 PEPMASS=848.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00091915-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9948 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324524 SCANS=2985 89.024101 18.0 101.024002 18.0 113.023804 24.0 119.034897 14.0 125.023804 20.0 133.029205 64.0 135.044907 58.0 153.055405 14.0 161.008301 17.0 161.0242 801.0 162.026993 23.0 173.535599 174.0 173.554504 61.0 179.034698 34.0 179.055206 14.0 459.15271 11.0 461.166199 10.0 477.161407 30.0 623.218628 292.0 624.223022 38.0 785.081787 23.0 785.250305 999.0 786.253479 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324525 PEPMASS=832.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384651-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324525 SCANS=2986 113.024002 39.0 133.029205 70.0 135.044907 59.0 143.034393 11.0 148.749893 41.0 153.055695 21.0 161.008408 17.0 161.0242 978.0 162.027695 38.0 163.061295 13.0 173.532394 22.0 173.550903 18.0 179.034805 21.0 205.072693 10.0 297.09729 13.0 315.107788 39.0 326.691315 10.0 413.747894 12.0 461.166504 126.0 505.292511 10.0 607.223877 266.0 608.229797 25.0 623.207092 13.0 769.255127 999.0 770.259583 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324526 PEPMASS=501.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin-3-O-pentoside (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324526 SCANS=2987 80.727501 13.0 95.881401 14.0 97.886803 16.0 98.932899 16.0 104.7892 15.0 106.012199 15.0 128.168701 14.0 148.735107 19.0 148.744797 38.0 148.755905 41.0 151.003601 28.0 158.712494 14.0 173.540695 85.0 178.996506 14.0 255.029404 41.0 271.024109 91.0 300.027008 999.0 301.0336 284.0 316.115295 16.0 323.015991 17.0 433.008209 27.0 433.076813 849.0 434.080292 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324527 PEPMASS=217.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Suberic acid (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B6:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324527 SCANS=2988 51.7272 13.0 51.883202 17.0 55.685101 16.0 58.473099 17.0 63.502602 16.0 63.569401 16.0 83.049896 75.0 87.0084 32.0 87.459099 17.0 109.0662 25.0 111.081596 999.0 116.590698 19.0 129.092102 37.0 155.071793 24.0 155.1082 36.0 173.081894 229.0 174.917694 26.0 199.052399 19.0 217.107803 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324528 PEPMASS=951.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 656.2695 Da; putative annotation: N/A; putative formula: C32H40N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3313:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324528 SCANS=2989 83.051399 76.0 89.025703 10.0 101.025299 34.0 103.033401 10.0 113.023804 92.0 119.036301 56.0 143.0383 19.0 144.335907 11.0 161.0466 88.0 179.057602 247.0 189.093002 674.0 190.095703 27.0 295.135406 999.0 296.138397 106.0 475.203094 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324529 PEPMASS=471.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 130.0739 Da; putative annotation: N/A; putative formula: C5H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324529 SCANS=2990 50.764702 13.0 59.012798 82.0 71.012901 60.0 73.398804 11.0 80.2845 12.0 82.086403 13.0 83.006798 12.0 89.023399 186.0 89.458801 13.0 101.0233 63.0 111.055298 184.0 113.023399 51.0 119.033897 87.0 120.723099 12.0 129.065903 999.0 131.034103 15.0 143.034195 19.0 149.044601 13.0 149.260696 13.0 150.539902 12.0 155.613907 12.0 161.044693 35.0 173.524094 13.0 174.2397 12.0 179.055099 106.0 188.235703 13.0 197.031403 13.0 267.51651 14.0 277.613708 14.0 315.897797 13.0 336.451294 14.0 341.108398 354.0 391.908508 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324530 PEPMASS=504.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 163.0847 Da; putative annotation: N/A; putative formula: C6H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324530 SCANS=2991 56.0121 22.0 59.012798 132.0 71.012802 106.0 72.164803 22.0 72.362099 24.0 75.5756 24.0 89.023399 190.0 92.105797 26.0 95.129204 27.0 95.301003 25.0 101.0233 88.0 113.0233 65.0 119.033997 117.0 119.698601 26.0 146.067596 22.0 148.7099 26.0 150.031601 27.0 157.856003 27.0 161.044693 45.0 173.324997 26.0 179.055496 193.0 219.803299 45.0 303.5065 30.0 341.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324531 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 118.0051 Da; putative annotation: N/A; putative formula: C7H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324531 SCANS=2992 52.368801 14.0 55.018398 33.0 57.033798 22.0 58.005402 113.0 59.013199 672.0 67.018303 23.0 69.033997 266.0 71.013298 999.0 72.992699 187.0 73.028999 61.0 79.0186 41.0 83.013702 46.0 85.029198 345.0 87.008301 84.0 89.024101 952.0 91.018799 58.0 95.013702 266.0 97.029404 192.0 99.008904 28.0 101.0243 476.0 107.014 50.0 108.021797 48.0 109.029503 63.0 113.024399 334.0 115.039902 22.0 119.034897 365.0 119.042801 27.0 121.0299 24.0 123.008797 120.0 125.0242 91.0 129.943207 14.0 131.035202 40.0 135.008804 135.0 135.044601 15.0 135.066299 216.0 137.024094 26.0 143.034897 98.0 149.024597 39.0 149.045395 24.0 151.003998 36.0 153.019394 484.0 161.045395 196.0 177.019897 19.0 179.056107 375.0 179.071106 26.0 183.011703 144.0 195.029907 16.0 297.064789 192.0 297.119598 864.0 297.153503 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324532 PEPMASS=517.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0771 Da; putative annotation: N/A; putative formula: C2H8N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324532 SCANS=2993 59.013302 414.0 63.0214 55.0 71.013397 381.0 78.958801 145.0 79.894501 63.0 83.013901 73.0 85.029404 276.0 87.008698 70.0 89.0243 633.0 91.820396 164.0 92.240799 57.0 95.013802 90.0 96.960098 999.0 100.040703 65.0 101.024498 559.0 110.976196 80.0 113.024803 682.0 119.035599 293.0 126.9058 112.0 127.121002 57.0 131.035004 82.0 143.036102 124.0 161.047195 126.0 193.074295 323.0 239.027893 75.0 284.869385 59.0 291.524689 73.0 330.232788 63.0 355.129486 383.0 517.188721 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324533 PEPMASS=541.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324533 SCANS=2994 53.900799 39.0 55.748901 39.0 56.1422 45.0 60.275799 41.0 62.069302 45.0 62.9958 47.0 70.896004 41.0 78.959099 999.0 79.57 43.0 84.965797 43.0 86.4478 48.0 96.969803 104.0 105.071701 47.0 110.152603 43.0 112.205299 49.0 120.251198 57.0 129.035095 45.0 168.616104 62.0 174.305893 46.0 188.765305 55.0 211.001801 124.0 218.264999 139.0 285.983887 72.0 362.050995 452.0 365.001495 46.0 381.931 50.0 459.104889 51.0 477.186615 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324534 PEPMASS=371.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 173.1054 Da; putative annotation: N/A; putative formula: C8H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:35_OS5_M_SAMPLE_Env_C11_Neg:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324534 SCANS=2995 70.677696 16.0 78.345001 13.0 81.033096 66.0 82.028297 397.0 83.711899 13.0 84.007401 16.0 84.043999 44.0 85.027901 65.0 87.007202 18.0 92.049103 30.0 94.028099 142.0 95.012604 22.0 98.059402 16.0 98.324799 15.0 103.002701 14.0 107.036102 59.0 108.043999 971.0 109.028198 32.0 110.023399 51.0 110.059799 47.0 111.043701 16.0 112.038902 229.0 114.054298 23.0 124.038803 91.0 125.059196 17.0 126.055 52.0 126.903801 32.0 128.033997 29.0 128.1073 23.0 130.085999 543.0 136.039001 999.0 137.095993 22.0 145.060303 19.0 154.048004 18.0 172.096802 639.0 185.761795 16.0 198.0401 101.0 198.112396 70.0 267.067291 21.0 291.085388 45.0 327.119904 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324535 PEPMASS=461.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324535 SCANS=2996 58.005199 74.0 59.013199 929.0 71.013397 949.0 72.992699 181.0 78.001602 66.0 85.029099 230.0 87.008904 113.0 89.0242 999.0 95.013702 124.0 101.024597 516.0 113.024498 384.0 119.034798 543.0 130.171402 71.0 134.941895 76.0 143.034897 148.0 161.045303 123.0 179.056305 489.0 206.094894 123.0 221.118301 165.0 246.9935 79.0 274.622894 76.0 368.603607 80.0 401.179413 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324536 PEPMASS=609.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 434.2919 Da; putative annotation: N/A; putative formula: C23H50O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324536 SCANS=2997 50.021702 24.0 57.034199 78.0 59.013401 91.0 61.414902 25.0 71.013397 117.0 72.992996 29.0 75.008301 431.0 75.013603 50.0 85.028999 443.0 86.655502 29.0 87.0084 53.0 95.013802 60.0 99.0084 59.0 113.024002 385.0 115.003403 53.0 129.019196 35.0 142.439407 26.0 175.024307 44.0 178.287094 54.0 224.0616 33.0 415.269287 47.0 433.281586 999.0 535.486084 36.0 609.315918 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324537 PEPMASS=399.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Averufin (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324537 SCANS=2998 256.037109 54.0 283.025208 19.0 284.032501 80.0 295.024597 110.0 309.041199 25.0 310.047791 16.0 316.021606 14.0 367.082306 999.0 378.977814 10.0 399.1091 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324538 PEPMASS=639.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324538 SCANS=2999 52.4151 10.0 60.6819 12.0 69.2911 12.0 83.144798 12.0 87.583 11.0 101.023201 15.0 117.032898 15.0 119.049202 14.0 145.028305 999.0 163.039093 37.0 174.954697 19.0 197.864197 13.0 277.264099 13.0 313.144196 47.0 331.154694 129.0 360.227295 14.0 451.662415 14.0 475.194489 21.0 493.208008 467.0 536.159485 16.0 639.242004 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324539 PEPMASS=971.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 796.4266 Da; putative annotation: N/A; putative formula: C43H64N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:7008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324539 SCANS=3000 71.0121 27.0 72.991501 33.0 85.027901 287.0 89.022697 27.0 95.012199 93.0 103.002098 34.0 113.022903 999.0 131.033493 10.0 149.0439 12.0 175.023605 411.0 193.034302 45.0 325.077515 27.0 663.372986 11.0 971.449219 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324540 PEPMASS=430.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 89.048 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-5-438-4-R_IR02_rerun_346:scan:4685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324540 SCANS=3001 51.141201 30.0 52.260502 33.0 59.012402 70.0 66.817902 39.0 71.012398 110.0 72.0075 56.0 88.039101 59.0 89.023003 287.0 101.0233 85.0 112.240097 34.0 113.023201 87.0 118.049797 502.0 118.158096 33.0 119.033401 187.0 143.034195 55.0 149.044998 93.0 161.044907 37.0 179.055099 146.0 242.293396 43.0 297.741486 37.0 303.361389 37.0 341.109314 999.0 403.128906 36.0 430.162903 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324541 PEPMASS=1502.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 751.552 Da; putative annotation: N/A; putative formula: C43H78NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_5:scan:6326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324541 SCANS=3002 202.078796 13.0 205.195999 11.0 259.243286 51.0 260.24649 17.0 303.233307 999.0 304.236603 309.0 446.304291 46.0 447.308014 18.0 464.314789 157.0 465.317993 64.0 750.543274 313.0 751.546509 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324542 PEPMASS=964.746 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 579.6529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8258:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324542 SCANS=3003 91.004303 12.0 159.066193 10.0 165.542496 12.0 227.072205 11.0 267.103607 56.0 282.083588 27.0 283.086212 11.0 311.051697 30.0 326.078888 42.0 327.069702 12.0 341.103302 999.0 342.0513 16.0 342.110809 138.0 382.651215 12.0 384.808411 17.0 385.092896 849.0 386.0961 93.0 386.751312 11.0 388.554596 17.0 578.195007 11.0 805.985779 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324543 PEPMASS=524.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 183.053 Da; putative annotation: N/A; putative formula: C8H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324543 SCANS=3004 71.012398 20.0 71.012901 17.0 89.0215 45.0 89.022301 78.0 89.023102 100.0 89.023903 77.0 89.024696 44.0 101.022003 21.0 101.023003 29.0 101.024002 25.0 101.024902 15.0 113.021797 19.0 113.022903 27.0 113.024002 24.0 113.0252 15.0 119.030502 17.0 119.031799 37.0 119.032997 59.0 119.034203 61.0 119.0355 40.0 119.036697 20.0 138.054001 18.0 138.055603 19.0 143.033096 20.0 143.034698 20.0 161.040207 20.0 161.042099 39.0 161.044098 58.0 161.046005 54.0 161.047897 33.0 179.048004 24.0 179.050293 77.0 179.052597 143.0 179.054794 202.0 179.057098 174.0 179.059402 106.0 179.0616 42.0 182.039993 17.0 182.042297 28.0 182.044601 26.0 182.046906 17.0 341.085114 43.0 341.091095 154.0 341.096985 457.0 341.102997 778.0 341.109009 999.0 341.11499 768.0 341.121002 448.0 341.126892 148.0 341.132904 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324544 PEPMASS=248.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 29.9963 Da; putative annotation: N/A; putative formula: CH2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02469:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324544 SCANS=3005 68.515404 11.0 69.153801 12.0 69.254898 12.0 72.992798 117.0 75.315903 10.0 75.956299 10.0 87.0065 17.0 89.005096 15.0 104.233299 11.0 109.808502 11.0 117.017097 15.0 130.017105 349.0 131.013504 174.0 156.013504 59.0 158.958298 15.0 168.033707 18.0 174.024094 635.0 185.874802 105.0 186.026306 18.0 193.905197 19.0 200.020493 28.0 201.946899 27.0 202.018906 538.0 202.9478 41.0 204.036499 33.0 211.148895 21.0 218.031097 999.0 219.027405 15.0 219.925598 18.0 220.029297 273.0 247.882904 17.0 247.939896 16.0 248.042694 22.0 248.130096 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324545 PEPMASS=345.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 166.0029 Da; putative annotation: N/A; putative formula: C7H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324545 SCANS=3006 50.741699 65.0 55.662399 66.0 59.013199 379.0 59.2981 68.0 71.013298 483.0 71.3853 80.0 87.008598 140.0 89.0242 626.0 92.065804 113.0 99.0084 136.0 101.024399 263.0 113.024002 223.0 119.0354 209.0 121.029297 100.0 123.044998 210.0 161.0448 196.0 165.055405 508.0 177.983704 78.0 179.056305 999.0 183.066696 161.0 309.082611 776.0 345.057404 220.0 345.118805 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324546 PEPMASS=753.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106RM_SKWD-24-1-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run935:scan:5913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324546 SCANS=3007 59.013199 47.0 71.013298 66.0 87.008499 999.0 89.0242 158.0 101.024399 120.0 113.024597 51.0 119.035103 42.0 125.0243 15.0 131.035202 14.0 143.035004 44.0 161.0457 41.0 174.955704 12.0 179.056107 167.0 203.056595 16.0 221.066498 49.0 263.076599 10.0 341.108704 111.0 383.119812 252.0 443.139313 54.0 485.151215 51.0 503.162689 20.0 665.214417 988.0 753.231812 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324547 PEPMASS=707.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 366.1171 Da; putative annotation: N/A; putative formula: C15H26O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:14018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324547 SCANS=3008 59.014099 591.0 71.014297 378.0 89.024803 778.0 101.0252 417.0 119.036003 239.0 179.056198 514.0 250.620697 276.0 383.117615 456.0 647.2099 999.0 665.213013 993.0 707.230286 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324548 PEPMASS=381.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 228.2253 Da; putative annotation: N/A; putative formula: C18H28O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324548 SCANS=3009 40.999298 23.0 65.036697 361.0 67.015701 382.0 91.014099 353.0 96.953697 23.0 107.011902 16.0 109.0261 999.0 135.006104 208.0 153.014603 44.0 337.293488 32.0 380.962494 20.0 381.2341 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324549 PEPMASS=405.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 214.047 Da; putative annotation: N/A; putative formula: C13H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC5:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324549 SCANS=3010 50.055698 23.0 51.957199 24.0 57.033001 68.0 59.012199 52.0 71.012199 45.0 77.657799 25.0 84.020103 42.0 85.023903 23.0 85.027802 999.0 85.033096 44.0 89.022903 29.0 92.189301 38.0 94.1297 29.0 96.958504 32.0 101.022697 55.0 123.043701 38.0 129.0177 71.0 147.028702 132.0 151.0383 162.0 157.022003 60.0 180.923492 27.0 191.018402 382.0 209.010605 33.0 209.029495 513.0 213.040802 44.0 378.913513 31.0 405.090912 52.0 405.172607 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324550 PEPMASS=264.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324550 SCANS=3011 73.028 832.0 85.028 14.0 106.064697 106.0 118.064796 128.0 134.059799 349.0 146.059906 412.0 162.054901 36.0 174.091904 11.0 178.050095 10.0 192.102097 999.0 218.080704 13.0 220.097198 180.0 236.092499 462.0 264.087585 879.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324551 PEPMASS=303.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 85.0167 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4A:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324551 SCANS=3012 71.013496 42.0 71.049896 41.0 84.008797 194.0 88.0401 790.0 88.044601 17.0 99.044601 20.0 116.071098 23.0 129.055298 11.0 146.081894 382.0 173.454498 13.0 173.463501 45.0 218.103104 999.0 303.080994 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324552 PEPMASS=322.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 153.0511 Da; putative annotation: N/A; putative formula: C2H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324552 SCANS=3013 61.1488 34.0 62.107201 33.0 86.683296 38.0 102.655098 31.0 116.586304 32.0 122.036598 64.0 123.044899 321.0 124.048203 243.0 130.569901 32.0 133.5793 36.0 151.039703 999.0 152.043106 831.0 169.050507 260.0 170.053604 237.0 173.456406 99.0 228.154999 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324553 PEPMASS=760.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 671.534 Da; putative annotation: N/A; putative formula: C38H73NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:8694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324553 SCANS=3014 53.764198 16.0 55.017399 20.0 58.0047 25.0 59.012501 933.0 59.015598 31.0 59.389099 16.0 71.012497 462.0 72.991699 50.0 79.392899 18.0 79.396896 46.0 79.617599 16.0 83.012604 23.0 85.028099 73.0 88.038696 17.0 89.023102 307.0 95.012604 34.0 96.779099 68.0 101.023102 220.0 106.889297 16.0 107.740402 17.0 113.023003 152.0 119.033401 155.0 126.9963 17.0 131.033096 20.0 135.363693 20.0 143.0336 43.0 149.044098 18.0 161.044006 30.0 179.054596 124.0 183.986603 15.0 224.733902 17.0 225.221298 77.0 226.369293 16.0 271.229401 26.0 280.264099 22.0 354.347412 17.0 377.696899 18.0 400.605103 16.0 407.473297 19.0 534.489014 259.0 552.498596 137.0 657.388977 19.0 714.553284 999.0 715.559082 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324554 PEPMASS=721.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 113.9889 Da; putative annotation: N/A; putative formula: C3H2N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324554 SCANS=3015 112.989197 230.0 124.884903 25.0 191.112198 22.0 194.985199 36.0 230.079803 69.0 259.137787 69.0 299.162109 201.0 321.1427 47.0 327.128601 44.0 461.213501 274.0 483.204987 150.0 584.406982 39.0 607.284729 523.0 623.244873 76.0 629.267029 999.0 630.257202 55.0 675.247375 31.0 720.313477 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324555 PEPMASS=300.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-(cyclohexylmethyl)- (delta mass: 44.0232 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324555 SCANS=3016 58.125999 20.0 71.126198 18.0 78.563797 21.0 80.274002 20.0 88.517197 21.0 92.658401 49.0 109.039398 50.0 112.039299 34.0 114.054604 101.0 116.070297 321.0 117.731697 23.0 130.0495 50.0 133.540405 25.0 139.050293 100.0 142.086395 37.0 155.082794 47.0 169.097504 23.0 185.103897 85.0 186.077499 30.0 187.1073 54.0 189.888107 23.0 200.6297 28.0 212.139206 154.0 239.859299 21.0 256.130493 999.0 300.154114 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324556 PEPMASS=382.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 57.8025 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:QC-Mix_4_NEG:scan:5114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324556 SCANS=3017 53.926701 36.0 61.0424 32.0 78.972198 37.0 80.915604 111.0 125.870201 37.0 137.884003 42.0 163.617294 41.0 181.435501 36.0 183.011093 49.0 225.177399 75.0 256.985687 50.0 322.977386 50.0 325.183899 999.0 342.989288 58.0 362.991699 55.0 382.992798 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324557 PEPMASS=413.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE"" (delta mass: 84.9767 Da; putative annotation: N/A; putative formula: CH-1N3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_C1-C12_NEG:scan:2107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324557 SCANS=3018 54.3606 34.0 57.735199 36.0 59.045502 30.0 78.9589 83.0 91.4813 34.0 92.300499 37.0 101.950996 43.0 108.013496 36.0 134.046494 999.0 134.8927 41.0 135.539902 39.0 172.179596 37.0 173.519302 221.0 173.528397 105.0 241.450699 34.0 308.788605 35.0 328.044189 427.0 329.048615 59.0 336.678711 34.0 375.887085 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324558 PEPMASS=686.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 260.0198 Da; putative annotation: N/A; putative formula: C8H9N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324558 SCANS=3019 134.043198 62.0 158.924896 91.0 408.021088 73.0 426.019897 999.0 426.050201 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324559 PEPMASS=489.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 148.0911 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324559 SCANS=3020 57.034698 187.0 59.014099 999.0 71.014198 274.0 73.0299 544.0 78.763397 139.0 83.014297 129.0 87.635803 124.0 89.024597 370.0 97.441101 124.0 101.024597 701.0 113.0252 296.0 116.887901 124.0 118.670197 112.0 119.035698 221.0 123.045197 146.0 133.116501 132.0 161.047104 300.0 165.092804 438.0 203.603302 122.0 299.058685 238.0 311.149689 190.0 314.083099 190.0 345.157898 296.0 385.186493 136.0 403.198486 240.0 421.190002 358.0 443.193512 226.0 443.854797 171.0 445.208801 527.0 489.089508 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324560 PEPMASS=1013.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 656.253 Da; putative annotation: N/A; putative formula: C33H36N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:4510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324560 SCANS=3021 137.098007 14.0 179.108398 74.0 245.156097 101.0 271.135193 38.0 289.144592 50.0 295.207397 17.0 311.2034 77.0 313.218811 130.0 339.197388 249.0 339.247589 16.0 357.208496 999.0 357.290009 13.0 489.105591 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324561 PEPMASS=680.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 421.1336 Da; putative annotation: N/A; putative formula: C18H24N5O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_C1-C12_NEG:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324561 SCANS=3022 78.958603 138.0 96.965897 48.0 96.969101 999.0 138.979706 87.0 168.990997 58.0 173.526093 99.0 199.002304 15.0 223.002304 15.0 225.399307 10.0 259.02179 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324562 PEPMASS=771.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CATECHIN (delta mass: 482.1752 Da; putative annotation: N/A; putative formula: C21H31N4O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324562 SCANS=3023 54.468899 33.0 63.375599 33.0 67.427498 32.0 76.612396 35.0 89.079597 36.0 92.269203 35.0 102.128502 37.0 102.319603 38.0 109.028198 138.0 123.043404 46.0 125.0233 155.0 137.023407 162.0 151.038605 46.0 158.707596 43.0 165.017899 51.0 179.033997 92.0 188.046402 39.0 203.071701 91.0 203.575699 37.0 205.050995 104.0 207.683502 36.0 245.081696 243.0 248.839493 38.0 289.071899 999.0 550.926819 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324563 PEPMASS=311.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbicillin (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:2680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324563 SCANS=3024 119.049301 11.0 137.059692 53.0 163.039001 30.0 164.047394 19.0 187.075699 21.0 189.091507 22.0 219.338104 13.0 231.102295 999.0 249.221497 11.0 267.234009 12.0 311.168793 116.0 311.222412 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324564 PEPMASS=964.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 658.1295 Da; putative annotation: N/A; putative formula: C30H22N6O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324564 SCANS=3025 71.153999 60.0 77.865097 26.0 96.8013 24.0 98.828102 22.0 128.034805 117.0 143.044907 155.0 160.005997 108.0 175.195602 20.0 177.033295 35.0 179.045502 64.0 210.087097 61.0 254.078598 176.0 266.786102 23.0 272.087799 321.0 288.065002 107.0 306.074097 999.0 307.082489 53.0 328.056305 231.0 636.646179 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324565 PEPMASS=742.598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 533.5673 Da; putative annotation: N/A; putative formula: C35H71N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:5181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324565 SCANS=3026 71.0121 21.0 84.020203 10.0 85.028 319.0 92.107101 19.0 92.112396 13.0 129.018402 25.0 133.012604 17.0 147.028702 19.0 191.019104 270.0 209.029694 999.0 425.843994 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324566 PEPMASS=547.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 416.1525 Da; putative annotation: N/A; putative formula: C28H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:5367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324566 SCANS=3027 58.029301 10.0 70.029297 70.0 71.024597 45.0 72.008598 37.0 85.065598 11.0 95.025002 81.0 111.020203 43.0 113.035698 368.0 114.0196 371.0 131.046204 999.0 131.071304 46.0 415.144806 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324567 PEPMASS=527.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 382.1531 Da; putative annotation: N/A; putative formula: C23H29O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324567 SCANS=3028 74.024002 62.0 74.0243 104.0 74.024597 129.0 74.024902 96.0 82.029602 64.0 82.029999 68.0 84.044899 136.0 84.045303 221.0 84.045601 249.0 84.045998 173.0 84.046402 92.0 101.071098 62.0 101.071602 108.0 101.072098 144.0 101.072601 117.0 101.073097 69.0 107.024803 90.0 107.025299 102.0 107.025902 72.0 109.040001 90.0 109.040497 138.0 109.0411 137.0 109.041603 88.0 125.034599 81.0 125.035301 133.0 125.035896 154.0 125.036598 109.0 125.0373 59.0 127.048897 65.0 127.049599 223.0 127.050301 527.0 127.050903 856.0 127.051598 966.0 127.052299 672.0 127.053001 358.0 127.053703 106.0 128.033798 143.0 128.0345 279.0 128.035202 418.0 128.035904 395.0 128.036606 248.0 128.037292 112.0 145.059296 112.0 145.060104 361.0 145.061005 685.0 145.061798 999.0 145.062607 908.0 145.0634 562.0 145.064301 242.0 145.065094 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324568 PEPMASS=887.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mitoxantrone (delta mass: 444.2008 Da; putative annotation: N/A; putative formula: C22H28N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MXT:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324568 SCANS=3029 62.264999 21.0 66.943802 23.0 68.564499 23.0 86.4478 23.0 89.770599 22.0 91.572998 22.0 114.567802 26.0 216.862793 235.0 254.046097 26.0 256.98291 22.0 264.051697 56.0 277.061707 30.0 279.077301 54.0 295.072296 246.0 303.149414 36.0 342.121399 169.0 343.128387 72.0 351.121185 38.0 352.130615 214.0 364.129211 79.0 369.1315 74.0 370.141205 709.0 383.148407 999.0 383.190308 17.0 425.187103 49.0 443.193787 657.0 662.433289 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324569 PEPMASS=209.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybenzaldehyde (delta mass: 87.979 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324569 SCANS=3030 91.017799 14.0 92.025597 36.0 93.033401 243.0 108.0205 29.0 120.020599 16.0 121.028297 999.0 137.023193 377.0 165.018204 79.0 180.964905 20.0 209.008194 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324570 PEPMASS=299.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:4433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324570 SCANS=3031 82.033501 62.0 84.044197 17.0 89.024399 59.0 112.039803 22.0 114.056801 57.0 116.074799 12.0 127.089897 73.0 128.033997 55.0 130.087006 43.0 153.098907 18.0 154.079697 16.0 165.1035 16.0 167.043701 20.0 167.055603 12.0 167.068604 37.0 183.114502 627.0 209.093201 21.0 227.104401 999.0 227.137802 48.0 281.113403 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324571 PEPMASS=612.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 400.2293 Da; putative annotation: N/A; putative formula: C21H38O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:30-2:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324571 SCANS=3032 79.957603 200.0 80.965302 209.0 96.960403 11.0 132.045807 66.0 206.780304 36.0 212.002594 999.0 399.220795 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324572 PEPMASS=216.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 29.0265 Da; putative annotation: N/A; putative formula: CH3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324572 SCANS=3033 57.034401 34.0 58.006001 11.0 71.013802 21.0 95.050201 14.0 97.065804 110.0 123.081398 57.0 125.097099 999.0 143.107498 24.0 187.097504 236.0 216.123993 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324573 PEPMASS=445.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 104.0108 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B2_swab_blank_swab_blank:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324573 SCANS=3034 54.635899 26.0 59.013199 433.0 70.323303 30.0 71.013 135.0 72.992401 43.0 73.029099 40.0 75.0084 361.0 76.969704 33.0 85.028801 67.0 89.024101 120.0 89.985497 40.0 101.0243 196.0 103.003403 999.0 103.040001 159.0 113.024597 190.0 119.034798 68.0 128.035797 44.0 137.023407 34.0 150.042206 47.0 151.3759 35.0 161.044403 52.0 179.055298 56.0 191.018204 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324574 PEPMASS=328.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine (delta mass: 84.98 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_2_NEG_C18:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324574 SCANS=3035 53.8242 21.0 57.5989 24.0 85.387199 18.0 108.743698 20.0 110.024902 38.0 111.0205 33.0 120.899696 133.0 120.908203 22.0 121.898003 30.0 124.6567 23.0 131.926804 24.0 136.714798 20.0 137.2285 21.0 140.035507 74.0 147.958099 63.0 153.0168 44.0 153.031006 999.0 178.294693 24.0 178.962097 20.0 181.919495 67.0 183.041901 120.0 195.829102 23.0 243.063797 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324575 PEPMASS=248.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:20_b1t2_Pbt:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324575 SCANS=3036 67.014397 30.0 77.712097 31.0 91.054398 48.0 93.669601 31.0 99.263802 34.0 116.050003 91.0 117.034103 54.0 118.065598 69.0 119.6726 30.0 126.267998 29.0 128.071594 48.0 136.361404 32.0 146.366302 34.0 160.075806 46.0 188.071304 999.0 204.103104 92.0 210.423401 29.0 232.3452 35.0 248.0569 36.0 248.084305 90.0 248.140198 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324576 PEPMASS=423.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RZM_SKWD-24-1-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run391:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324576 SCANS=3037 52.744801 34.0 57.372799 36.0 59.0131 118.0 60.3424 35.0 60.422699 38.0 62.139099 42.0 71.013298 134.0 89.024101 351.0 93.524399 42.0 101.024399 121.0 103.386597 45.0 112.727303 44.0 113.0242 92.0 119.034897 134.0 161.045395 63.0 179.055801 170.0 180.176498 48.0 209.071701 45.0 236.704498 42.0 274.076691 44.0 318.885986 48.0 341.068909 75.0 341.108795 999.0 423.109314 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324577 PEPMASS=515.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305473 Kaempferol-3-O-glucoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324577 SCANS=3038 59.971298 26.0 76.666603 25.0 93.033699 29.0 109.028397 38.0 115.295197 25.0 125.023201 48.0 146.9599 26.0 151.039505 28.0 157.672806 26.0 168.371704 26.0 174.955093 165.0 177.019501 23.0 227.034897 244.0 228.039795 46.0 230.270096 27.0 255.029907 502.0 256.035706 142.0 257.042297 29.0 284.032715 987.0 284.064392 55.0 285.039001 325.0 286.043488 46.0 322.660706 28.0 447.093292 999.0 447.154785 60.0 448.095612 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324578 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.1577 Da; putative annotation: N/A; putative formula: C13H24N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E4:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324578 SCANS=3039 51.2323 159.0 59.0131 459.0 71.0131 703.0 88.810799 288.0 89.023903 999.0 90.500504 180.0 101.0242 443.0 113.024498 262.0 119.034698 223.0 149.060699 825.0 155.630203 240.0 179.056 261.0 197.045807 346.0 340.084991 221.0 341.086914 336.0 355.251709 293.0 359.149597 266.0 377.160004 707.0 429.349213 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324579 PEPMASS=329.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.1037 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324579 SCANS=3040 58.004501 15.0 59.012501 456.0 71.012398 312.0 72.991501 59.0 75.122002 15.0 85.028 52.0 87.007004 30.0 87.043701 17.0 87.1213 17.0 89.001503 28.0 89.023003 420.0 92.996803 78.0 95.0121 27.0 101.023003 203.0 109.028099 80.0 113.023003 141.0 117.033302 323.0 119.0336 126.0 123.007401 999.0 123.020599 16.0 124.010696 30.0 135.0439 55.0 141.033203 94.0 147.054596 15.0 149.060104 31.0 149.095993 358.0 153.018204 21.0 161.0233 31.0 165.034103 48.0 167.069794 17.0 177.018005 16.0 181.531097 19.0 185.023407 90.0 197.0233 90.0 198.030594 24.0 209.024002 38.0 225.018402 60.0 227.035004 19.0 229.014404 59.0 229.049301 28.0 241.086395 26.0 253.013596 122.0 257.045197 85.0 263.245911 15.0 266.75061 17.0 271.060913 26.0 285.041199 38.0 297.005096 18.0 329.029907 185.0 329.19989 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324580 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324580 SCANS=3041 59.012501 345.0 59.015598 11.0 71.012398 452.0 72.991699 95.0 73.028 49.0 75.007301 101.0 83.012299 27.0 85.028099 82.0 87.007202 34.0 89.023003 571.0 91.797302 21.0 95.012497 24.0 97.028198 11.0 99.007301 23.0 101.023003 402.0 109.028 46.0 113.023003 188.0 117.017899 11.0 119.033699 232.0 121.028198 142.0 123.0438 999.0 125.023003 19.0 129.017807 90.0 131.033798 54.0 133.028503 16.0 135.0439 228.0 137.0233 17.0 143.033905 32.0 149.0233 16.0 149.044098 17.0 151.038803 48.0 161.023499 57.0 161.044296 67.0 165.055099 17.0 177.054901 14.0 179.034195 181.0 179.055206 126.0 193.031799 14.0 193.049698 397.0 197.044693 100.0 210.053604 21.0 211.060394 465.0 221.065994 423.0 251.057098 19.0 341.087494 14.0 355.10321 24.0 373.117188 13.0 381.103607 25.0 503.141205 79.0 535.166321 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324581 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324581 SCANS=3042 58.004501 15.0 59.009399 14.0 59.012501 391.0 62.076599 13.0 64.200104 14.0 71.012398 238.0 72.973999 18.0 72.991699 353.0 73.027802 17.0 75.007301 25.0 83.012299 30.0 85.028198 92.0 87.007004 25.0 89.023003 294.0 91.798302 20.0 91.803001 14.0 93.032898 17.0 95.012299 28.0 101.023003 201.0 102.287498 13.0 109.028099 47.0 113.023003 96.0 119.033501 82.0 121.028099 52.0 122.035301 13.0 123.0439 226.0 131.032898 19.0 135.043793 194.0 137.023407 19.0 137.059998 22.0 139.038803 91.0 148.015305 51.0 149.023193 425.0 151.038696 69.0 162.758896 14.0 163.039093 34.0 163.075195 54.0 165.0186 39.0 166.011902 33.0 166.026001 715.0 167.033798 53.0 179.033798 304.0 181.049606 999.0 181.085297 46.0 191.033798 26.0 193.070694 16.0 197.044601 365.0 223.314499 13.0 286.863403 18.0 343.103394 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324582 PEPMASS=481.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 20.0063 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A3:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324582 SCANS=3043 54.542 11.0 55.018398 22.0 57.034 17.0 59.013199 131.0 71.013397 114.0 73.029099 66.0 73.142799 11.0 83.013702 28.0 85.029198 80.0 89.024498 53.0 91.917801 24.0 93.469498 11.0 99.008598 19.0 101.0243 161.0 101.029701 12.0 111.008904 18.0 113.0243 67.0 124.0299 13.0 170.685394 13.0 175.009003 11.0 190.163895 13.0 215.975098 13.0 299.165314 907.0 305.992706 13.0 439.713593 14.0 461.218109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324583 PEPMASS=683.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.3453 Da; putative annotation: N/A; putative formula: C30H48O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324583 SCANS=3044 59.0131 706.0 61.987499 999.0 68.994904 22.0 71.013496 508.0 83.013496 12.0 85.028801 61.0 87.008202 44.0 89.024101 811.0 95.013397 25.0 101.0242 364.0 112.985802 56.0 113.024399 268.0 119.026199 12.0 119.034599 306.0 125.096703 53.0 131.034607 63.0 143.034698 92.0 149.046494 35.0 161.024994 28.0 161.045898 95.0 179.057007 268.0 187.0979 31.0 219.029495 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324584 PEPMASS=665.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 342.1144 Da; putative annotation: N/A; putative formula: C17H26OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324584 SCANS=3045 78.957001 11.0 211.0047 30.0 280.023102 38.0 323.029388 999.0 665.135193 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324585 PEPMASS=239.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF28_NEG:scan:3961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324585 SCANS=3046 61.987701 30.0 81.045197 17.0 93.042198 11.0 93.045197 153.0 108.056 23.0 109.039803 13.0 110.071602 34.0 136.050995 37.0 137.034805 120.0 154.061203 999.0 239.038696 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324586 PEPMASS=509.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 330.112 Da; putative annotation: N/A; putative formula: C12H22N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324586 SCANS=3047 51.344398 42.0 51.982101 41.0 52.394402 40.0 54.499802 39.0 59.012501 712.0 71.012398 559.0 72.991501 82.0 73.028 47.0 75.627602 45.0 75.659698 46.0 83.012299 54.0 85.027802 78.0 89.023003 929.0 90.026497 114.0 93.033203 257.0 100.689301 49.0 101.023003 474.0 113.022903 251.0 119.033798 176.0 121.028503 54.0 121.6474 51.0 136.014603 54.0 137.0233 999.0 139.994202 46.0 143.034195 65.0 149.059906 106.0 152.046799 63.0 153.054001 54.0 161.0448 256.0 161.057602 52.0 162.048492 59.0 163.038605 74.0 167.033905 88.0 167.070297 89.0 168.041901 95.0 183.065994 179.0 183.175003 51.0 184.069199 84.0 185.020493 61.0 212.068802 278.0 221.617294 48.0 227.091797 357.0 275.778412 51.0 281.067108 802.0 314.119385 69.0 329.103607 84.0 329.140411 272.0 331.177612 82.0 347.148895 82.0 509.171387 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324587 PEPMASS=359.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salidroside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324587 SCANS=3048 58.005199 19.0 59.013199 500.0 71.013298 221.0 72.992599 18.0 85.029297 18.0 87.008598 16.0 89.024101 462.0 101.024399 220.0 113.024498 146.0 119.034897 285.0 119.049896 140.0 131.034607 22.0 143.034897 51.0 149.045197 25.0 161.045395 54.0 179.056 147.0 197.081604 31.0 299.113403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324588 PEPMASS=369.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.0322 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E36_NEG:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324588 SCANS=3049 51.044601 93.0 55.978699 112.0 57.033001 112.0 59.012501 570.0 69.9161 93.0 71.012398 999.0 72.991699 769.0 73.028198 363.0 74.028503 95.0 75.0075 385.0 77.5597 94.0 78.957802 168.0 80.963997 137.0 81.5355 98.0 85.028099 649.0 87.007301 321.0 89.023201 228.0 95.012604 180.0 99.008003 122.0 101.023201 256.0 103.002197 126.0 105.017799 162.0 110.936699 123.0 111.007202 143.0 113.023003 645.0 115.002197 364.0 115.539497 104.0 129.0186 116.0 131.033798 183.0 147.028198 100.0 147.206604 123.0 175.023605 267.0 193.034195 440.0 291.035187 109.0 309.046814 448.0 309.0802 188.0 323.099701 130.0 369.051392 306.0 369.10321 719.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324589 PEPMASS=281.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 88.0159 Da; putative annotation: D-Glyceric acid CollisionEnergy:102040; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324589 SCANS=3050 55.017601 18.0 57.033199 49.0 59.009499 39.0 59.012501 816.0 65.346802 19.0 65.599297 17.0 69.780098 73.0 71.012497 553.0 72.987602 21.0 72.991798 684.0 73.028099 129.0 75.007401 149.0 79.9561 93.0 80.963799 195.0 82.959702 58.0 83.012497 40.0 85.0233 26.0 85.028198 335.0 87.0075 99.0 89.023102 170.0 89.545799 18.0 94.979599 23.0 95.012398 71.0 96.780197 24.0 99.007401 39.0 100.932198 17.0 101.023102 211.0 103.002403 106.0 105.017899 739.0 113.023003 389.0 115.9188 35.0 119.033203 63.0 124.726501 18.0 129.017593 45.0 130.996902 60.0 131.033295 72.0 133.012695 36.0 135.341599 18.0 145.820496 20.0 175.0233 70.0 193.034607 402.0 209.444595 18.0 210.834 20.0 217.290497 17.0 221.065704 31.0 238.008698 22.0 251.0336 26.0 281.050903 999.0 281.086487 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324590 PEPMASS=293.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of D-RIBOSE (delta mass: 144.0436 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324590 SCANS=3051 55.019199 20.0 57.034801 16.0 59.014099 999.0 59.0173 18.0 71.014099 406.0 71.019302 15.0 73.0298 194.0 83.014099 38.0 85.029999 122.0 87.008598 14.0 87.045197 18.0 89.017799 18.0 89.024696 533.0 90.028 12.0 95.014099 23.0 99.008904 27.0 101.016403 25.0 101.024803 441.0 103.041 57.0 107.566299 10.0 112.873199 11.0 113.024902 213.0 119.0354 150.0 131.035599 313.0 143.053406 18.0 149.046295 26.0 157.031998 10.0 160.893005 31.0 161.046097 62.0 161.062393 21.0 188.362 13.0 230.938904 11.0 274.881989 199.0 292.812592 17.0 292.892609 30.0 293.088989 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324591 PEPMASS=603.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 262.2291 Da; putative annotation: Linoleic acid; LC-tDDA; CE30; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:6641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324591 SCANS=3052 57.033199 29.0 58.004601 25.0 59.009499 35.0 59.012501 693.0 59.015301 15.0 61.987 41.0 69.033096 18.0 70.899399 20.0 71.008499 23.0 71.012497 519.0 72.991798 23.0 73.028 39.0 78.957802 28.0 79.738701 21.0 82.731201 20.0 83.012398 50.0 85.028198 75.0 87.007599 134.0 89.023102 315.0 95.012604 33.0 101.023003 168.0 111.2341 20.0 113.022903 227.0 117.032997 76.0 119.033501 134.0 143.0336 63.0 145.027893 72.0 161.0439 87.0 163.038406 20.0 171.100403 20.0 179.054901 176.0 220.611298 19.0 279.232697 999.0 279.264191 44.0 293.248291 96.0 321.241486 40.0 323.097412 132.0 341.108612 472.0 417.115387 23.0 534.393188 21.0 559.350891 112.0 594.967102 22.0 603.361877 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324592 PEPMASS=839.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 646.3737 Da; putative annotation: 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; putative formula: C36H54O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC2:scan:6744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324592 SCANS=3053 59.012402 124.0 71.012199 222.0 72.9916 404.0 73.027901 53.0 75.0075 26.0 85.028 180.0 87.324699 19.0 89.023102 112.0 92.106598 58.0 92.112503 39.0 95.012703 25.0 101.023102 156.0 102.962997 21.0 103.002296 157.0 113.023102 486.0 129.018097 69.0 131.033905 120.0 133.013306 62.0 149.041397 18.0 157.013199 47.0 163.0242 56.0 164.526001 21.0 175.024597 40.0 181.091797 19.0 193.016403 23.0 193.034607 999.0 275.766815 19.0 295.570404 25.0 436.489899 22.0 501.320587 71.0 839.410889 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324593 PEPMASS=278.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324593 SCANS=3054 58.0056 11.0 59.010601 11.0 59.013599 319.0 71.013702 311.0 84.045303 74.0 85.029297 17.0 89.0243 999.0 89.028603 13.0 89.030197 12.0 96.959999 19.0 101.024399 51.0 113.024399 80.0 119.034897 19.0 128.025497 15.0 128.035202 455.0 131.034897 97.0 149.045395 145.0 210.038193 47.0 232.020996 12.0 278.038513 14.0 278.064789 16.0 278.088806 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324594 PEPMASS=385.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 206.0427 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324594 SCANS=3055 53.4333 116.0 54.2229 88.0 58.558201 90.0 59.012798 755.0 64.980103 88.0 66.875 102.0 67.069397 103.0 71.012802 883.0 72.992104 128.0 73.028397 175.0 85.028503 350.0 86.909798 103.0 87.007599 455.0 89.0233 999.0 89.999001 97.0 94.649002 91.0 95.012802 166.0 97.3843 105.0 98.611397 91.0 99.007896 172.0 101.023399 266.0 108.025703 100.0 109.576599 109.0 111.007698 125.0 112.820602 97.0 113.023399 448.0 114.0233 89.0 119.033997 257.0 124.546097 100.0 126.902702 95.0 129.018295 276.0 129.624405 108.0 132.215805 114.0 135.548294 93.0 135.901199 94.0 138.956207 104.0 141.018295 414.0 142.992203 112.0 150.956802 90.0 153.413406 97.0 162.998596 130.0 176.129898 90.0 179.055298 243.0 212.019608 122.0 217.144196 100.0 217.936493 141.0 217.944305 277.0 224.762207 102.0 251.886597 104.0 385.072388 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324595 PEPMASS=261.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 15.9116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS146:global_negative_QC8_3:scan:6695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324595 SCANS=3056 130.086807 41.0 131.105698 400.0 217.335907 11.0 218.012299 65.0 219.043701 373.0 233.053406 20.0 243.105194 28.0 244.193405 103.0 245.123596 999.0 246.037704 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324596 PEPMASS=1187.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR101000 Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Kaempferol-3-O-beta-D-glucoside-7-O-alpha-L-rhamnoside|Kaem-3-Glc-7-Rha|Kaempferol-3-glucoside-7-rhamnoside|Kaempferol-3-O-b-glucopyranosy (delta mass: 594.1457 Da; putative annotation: N/A; putative formula: C25H30N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_BA7_01_3070:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324596 SCANS=3057 141.191406 14.0 197.472504 11.0 227.029694 12.0 255.026001 57.0 283.024811 713.0 284.027405 120.0 285.041199 308.0 286.051086 10.0 428.028412 13.0 430.089111 320.0 431.100098 144.0 432.107513 25.0 447.09079 220.0 593.152588 999.0 593.234375 12.0 594.157776 178.0 595.15509 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324597 PEPMASS=1099.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384611-01!2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (delta mass: 550.1507 Da; putative annotation: N/A; putative formula: C16H14N20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_BE11_01_3277:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324597 SCANS=3058 107.018097 29.0 109.032997 42.0 111.008102 19.0 116.6371 18.0 118.034401 14.0 119.014397 49.0 120.045601 24.0 135.004593 17.0 153.019608 441.0 154.021805 51.0 160.063705 66.0 161.019897 11.0 161.067505 27.0 163.003006 788.0 164.005707 30.0 167.053406 14.0 168.731506 11.0 170.542099 11.0 178.999405 146.0 211.041794 338.0 229.052307 618.0 230.063095 17.0 230.814804 14.0 231.113602 723.0 231.232803 10.0 231.781097 12.0 232.116592 35.0 255.030899 999.0 256.032898 129.0 262.245605 14.0 273.03949 91.0 299.018799 60.0 411.12561 34.0 487.116394 21.0 487.1474 20.0 505.160614 95.0 531.141174 301.0 532.148376 36.0 533.145081 13.0 549.152222 398.0 550.154419 60.0 563.91333 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324598 PEPMASS=850.551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 81.996 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_31.46:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324598 SCANS=3059 140.012497 12.0 196.039703 11.0 283.264099 278.0 305.248108 898.0 462.296692 13.0 480.306 76.0 530.228271 10.0 700.559082 48.0 768.551208 999.0 790.429321 29.0 790.616211 28.0 850.458618 58.0 850.553528 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324599 PEPMASS=929.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 466.1105 Da; putative annotation: N/A; putative formula: C34H14N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run169:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324599 SCANS=3060 151.003601 16.0 178.998596 13.0 255.030304 12.0 271.024292 18.0 300.027496 379.0 301.035187 157.0 303.051086 36.0 463.088409 999.0 464.09079 23.0 465.10141 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324600 PEPMASS=959.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 480.0893 Da; putative annotation: N/A; putative formula: C26H16N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324600 SCANS=3061 69.554497 10.0 84.770798 11.0 107.013702 12.0 111.483101 12.0 137.0242 31.0 149.097305 11.0 151.004105 92.0 164.011398 13.0 175.516602 10.0 178.998596 76.0 214.027405 62.0 227.034103 12.0 242.022003 54.0 243.029602 25.0 246.018707 12.0 259.024414 68.0 270.017395 116.0 271.024902 560.0 287.019714 279.0 288.026703 24.0 316.0224 776.0 317.030487 51.0 479.083099 999.0 668.240723 11.0 771.610229 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324601 PEPMASS=479.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 138.0327 Da; putative annotation: N/A; putative formula: C8H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324601 SCANS=3062 59.013 619.0 71.013 763.0 81.857597 165.0 89.023598 999.0 101.023499 684.0 111.462097 200.0 113.023598 426.0 115.002998 225.0 119.034103 331.0 128.034302 809.0 143.0345 304.0 161.045105 827.0 200.139603 237.0 207.322403 170.0 221.065704 272.0 222.027695 262.0 224.813004 177.0 229.154694 197.0 245.067398 489.0 271.083313 325.0 281.526398 270.0 316.150787 349.0 323.098694 372.0 433.135315 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324602 PEPMASS=249.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324602 SCANS=3063 112.985703 29.0 117.026802 11.0 117.034798 187.0 145.0298 172.0 149.097504 14.0 154.974396 29.0 161.010895 13.0 161.024704 738.0 163.113403 15.0 173.024796 112.0 187.076797 11.0 187.113297 23.0 189.019699 999.0 191.035706 21.0 205.086395 23.0 205.123199 51.0 217.014603 62.0 221.119507 17.0 249.041 770.0 249.080399 29.0 249.113297 88.0 249.149307 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324603 PEPMASS=1083.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 542.1566 Da; putative annotation: N/A; putative formula: C25H27N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8280:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324603 SCANS=3064 125.024399 158.0 169.014008 999.0 170.016998 23.0 195.065796 12.0 277.073212 12.0 309.062408 38.0 347.076385 23.0 379.104095 23.0 541.156677 917.0 542.160583 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324604 PEPMASS=1108.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 509.3492 Da; putative annotation: N/A; putative formula: C25H52NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324604 SCANS=3065 78.958702 51.0 96.969498 12.0 152.996094 232.0 223.000198 10.0 241.0121 177.0 283.264587 359.0 283.299896 18.0 284.266907 24.0 300.944885 17.0 300.984711 19.0 315.0495 93.0 419.25531 36.0 599.320618 999.0 599.407227 16.0 600.324219 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324605 PEPMASS=242.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 62.9871 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:2813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324605 SCANS=3066 34.9683 171.0 41.994801 171.0 58.032001 171.0 58.872299 171.0 59.011398 999.0 60.3894 171.0 61.984501 599.0 63.990002 171.0 64.633499 171.0 69.033401 171.0 71.011398 400.0 74.080399 171.0 77.005798 171.0 78.915604 171.0 85.023399 171.0 87.007202 171.0 89.019096 599.0 89.604897 171.0 101.019501 200.0 107.043701 171.0 113.0196 200.0 116.0336 171.0 118.658203 171.0 119.031998 171.0 126.030403 171.0 136.0121 171.0 140.112305 171.0 142.129105 171.0 159.905304 171.0 160.052795 171.0 162.012802 171.0 171.018097 200.0 172.013794 171.0 177.981506 171.0 198.0289 200.0 207.1035 171.0 213.971405 171.0 224.115005 171.0 225.111298 171.0 241.939896 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324606 PEPMASS=281.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU096553 3-Phenoxybenzoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324606 SCANS=3067 59.013401 20.0 61.607498 16.0 62.798401 16.0 69.346802 17.0 73.2584 15.0 76.406601 14.0 77.503098 16.0 91.018799 464.0 93.0345 999.0 117.040604 17.0 135.008804 355.0 139.028503 17.0 141.071304 21.0 143.050201 30.0 149.097397 26.0 153.019394 178.0 169.065994 216.0 177.004196 22.0 204.945999 20.0 213.055695 293.0 228.995804 17.0 253.035507 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324607 PEPMASS=812.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 633.6061 Da; putative annotation: N/A; putative formula: C41H79NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:30594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324607 SCANS=3068 54.625702 50.0 59.014 999.0 71.014 431.0 75.139503 40.0 85.029701 72.0 85.8769 43.0 86.061203 47.0 89.024696 504.0 91.721001 42.0 101.024696 274.0 102.442902 42.0 113.024902 135.0 115.043503 42.0 115.978203 44.0 119.035301 223.0 127.001503 42.0 131.035706 50.0 141.017502 179.0 142.160797 44.0 146.734299 45.0 154.6483 41.0 167.805801 49.0 170.802704 44.0 179.056793 133.0 192.444504 44.0 193.281097 54.0 207.275497 40.0 220.344894 47.0 273.080292 39.0 281.286194 77.0 295.891113 70.0 296.886292 137.0 632.601318 326.0 650.610901 138.0 812.664978 918.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324608 PEPMASS=486.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.0441 Da; putative annotation: N/A; putative formula: C17H13NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_T:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324608 SCANS=3069 54.252701 11.0 59.0131 22.0 62.720798 13.0 63.2575 13.0 68.824501 12.0 71.013298 28.0 72.9925 55.0 73.276001 13.0 80.753197 13.0 80.897499 12.0 85.029099 292.0 93.244499 13.0 95.013802 96.0 113.024597 999.0 115.003899 23.0 124.007301 21.0 175.024994 200.0 198.059204 228.0 211.800598 13.0 242.0495 245.0 243.052597 13.0 256.065186 607.0 257.069 24.0 264.031586 91.0 278.046204 13.0 287.240692 16.0 380.041595 105.0 412.070312 84.0 440.065399 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324609 PEPMASS=455.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 178.0272 Da; putative annotation: N/A; putative formula: C2H6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324609 SCANS=3070 53.358299 24.0 53.360802 21.0 61.870201 13.0 63.720402 14.0 70.0289 75.0 71.049103 58.0 77.724503 15.0 86.450203 14.0 87.055298 59.0 98.474899 14.0 99.044296 23.0 112.984497 17.0 115.050102 16.0 123.044403 148.0 130.032593 122.0 130.048996 16.0 130.1138 14.0 133.028595 288.0 135.891998 14.0 146.081497 999.0 147.059006 78.0 162.281006 14.0 200.711899 15.0 217.119293 263.0 277.123505 349.0 293.724091 15.0 304.797089 14.0 310.118195 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324610 PEPMASS=474.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 299.1013 Da; putative annotation: N/A; putative formula: C14H21NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324610 SCANS=3071 61.988701 25.0 71.014297 14.0 85.030098 302.0 89.025101 29.0 95.014503 133.0 101.025101 17.0 103.004501 12.0 113.025101 995.0 115.004501 41.0 131.035995 36.0 133.015305 77.0 157.015701 22.0 175.026199 407.0 191.109406 156.0 193.037003 28.0 235.099503 11.0 411.133301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324611 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 398.23 Da; putative annotation: N/A; putative formula: C21H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:3564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324611 SCANS=3072 50.5867 84.0 59.013901 999.0 60.848999 101.0 71.014 670.0 71.379097 102.0 73.029297 251.0 74.836998 124.0 78.959099 124.0 81.303299 99.0 85.029602 242.0 86.5765 114.0 89.024498 438.0 96.609901 109.0 101.024399 289.0 113.024399 297.0 119.035202 190.0 131.035202 222.0 149.0457 196.0 161.046097 359.0 224.825104 129.0 240.284897 122.0 295.741913 134.0 311.291504 134.0 399.23941 455.0 439.032013 144.0 531.281372 258.0 567.896912 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324612 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 173.0474 Da; putative annotation: N/A; putative formula: C10H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324612 SCANS=3073 55.017502 16.0 58.004501 32.0 59.012501 816.0 59.015701 16.0 71.008598 12.0 71.012398 166.0 72.991798 50.0 73.027901 13.0 83.012497 48.0 87.007599 17.0 89.023003 219.0 101.016296 11.0 101.023003 197.0 105.017799 16.0 116.049301 826.0 119.033699 17.0 128.049194 20.0 130.065201 16.0 144.044098 26.0 146.049194 10.0 146.059998 39.0 156.044403 11.0 158.060196 29.0 159.031494 63.0 160.025696 15.0 160.039307 434.0 172.039795 35.0 174.054794 30.0 181.884995 11.0 202.050201 999.0 262.072205 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324613 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324613 SCANS=3074 44.620098 23.0 59.013901 425.0 60.535801 25.0 71.014 266.0 79.439796 21.0 85.029297 24.0 89.024498 457.0 89.032997 39.0 95.014099 29.0 101.0243 159.0 113.024696 209.0 119.035599 166.0 143.035004 54.0 161.046097 86.0 179.056 286.0 221.064896 37.0 341.109009 999.0 341.179688 49.0 503.159607 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324614 PEPMASS=548.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.8855 Da; putative annotation: N/A; putative formula: C12H6N2S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324614 SCANS=3075 57.2062 17.0 57.800301 18.0 59.013802 552.0 59.4025 18.0 62.211102 19.0 64.252296 18.0 71.014 525.0 71.016197 29.0 73.029602 36.0 76.877899 17.0 83.014099 31.0 85.0298 26.0 86.429199 19.0 87.008904 204.0 89.022202 20.0 89.024597 999.0 89.027702 37.0 101.024597 461.0 112.985802 80.0 113.024597 237.0 119.035202 155.0 125.024803 27.0 127.196602 18.0 127.681999 22.0 131.035202 55.0 143.035202 65.0 149.046204 29.0 161.045898 81.0 179.056503 447.0 221.067093 190.0 221.207703 37.0 251.387299 21.0 341.108704 22.0 482.683197 21.0 503.162415 216.0 547.925781 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324615 PEPMASS=893.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 566.1852 Da; putative annotation: N/A; putative formula: C26H35N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:8319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324615 SCANS=3076 53.403099 12.0 54.168999 12.0 54.3265 14.0 57.033699 13.0 59.012901 37.0 71.0131 48.0 81.867302 18.0 83.049698 165.0 89.024101 36.0 91.473503 15.0 98.931801 18.0 101.0606 35.0 101.378601 13.0 109.029297 31.0 115.076302 93.0 121.029297 201.0 123.008698 87.0 125.0243 124.0 131.0345 18.0 137.407104 16.0 141.019302 17.0 144.246094 17.0 147.044998 75.0 151.003494 126.0 168.006607 41.0 169.0065 21.0 169.007599 13.0 169.014099 932.0 170.017899 47.0 175.042099 14.0 179.071106 68.0 205.086899 559.0 206.090195 77.0 211.024704 55.0 217.086807 24.0 251.477203 16.0 253.035004 17.0 270.885498 17.0 327.12381 999.0 328.127411 227.0 415.124512 447.0 416.126801 98.0 423.967194 18.0 456.674194 21.0 477.17691 216.0 478.178711 41.0 492.879211 19.0 497.119202 18.0 570.803528 17.0 660.041016 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324616 PEPMASS=915.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 588.2215 Da; putative annotation: N/A; putative formula: C31H40O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324616 SCANS=3077 55.257301 49.0 61.1912 54.0 65.504204 52.0 74.068802 50.0 80.269402 51.0 81.004501 61.0 83.049896 112.0 87.264503 56.0 91.913902 313.0 92.128601 53.0 93.434097 58.0 94.989502 50.0 96.224998 64.0 103.957497 57.0 121.029503 139.0 143.139206 53.0 153.462494 53.0 157.645798 53.0 179.071503 79.0 187.040497 64.0 205.087006 468.0 206.090897 76.0 227.6064 56.0 285.940094 62.0 327.123505 999.0 328.127808 112.0 404.864105 65.0 409.252686 62.0 550.600525 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324617 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_B:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324617 SCANS=3078 54.803902 65.0 59.012299 859.0 61.986801 118.0 64.147499 61.0 65.168404 56.0 71.012299 830.0 71.335701 418.0 72.991699 63.0 73.027901 340.0 83.012497 105.0 85.028099 73.0 89.022903 999.0 97.028 90.0 101.022903 919.0 113.023201 523.0 114.0261 84.0 116.927101 973.0 119.015602 397.0 119.033501 592.0 132.047607 113.0 137.204193 70.0 140.610397 76.0 143.0336 117.0 161.0448 167.0 176.120605 65.0 179.055298 174.0 184.457596 66.0 221.066605 474.0 341.110291 173.0 342.113892 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324618 PEPMASS=385.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 44.0625 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324618 SCANS=3079 59.013199 497.0 71.013298 390.0 71.015198 20.0 73.0289 22.0 78.958603 27.0 83.013397 22.0 85.029099 54.0 87.0084 111.0 88.987396 15.0 89.024002 909.0 91.913399 17.0 95.013496 23.0 96.9692 24.0 97.029198 12.0 99.0084 12.0 101.0242 524.0 113.0243 308.0 113.028397 13.0 117.019203 10.0 119.034798 246.0 125.0242 53.0 131.034805 63.0 131.046005 30.0 131.082397 616.0 132.085999 37.0 141.019608 12.0 143.034805 183.0 149.045303 42.0 154.011993 12.0 156.077896 39.0 161.045395 354.0 173.104095 774.0 174.107605 54.0 179.055893 660.0 281.088013 13.0 323.098389 12.0 341.108612 999.0 361.939087 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324619 PEPMASS=449.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Glycolylneuraminic acid (delta mass: 125.0116 Da; putative annotation: N/A; putative formula: C5H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324619 SCANS=3080 59.012299 20.0 79.955704 22.0 87.007202 505.0 101.022598 13.0 114.054298 67.0 116.0336 999.0 117.037399 12.0 119.032997 19.0 124.0056 672.0 142.0495 16.0 158.0439 23.0 166.016006 43.0 186.039093 246.0 218.065796 12.0 236.076096 127.0 286.058197 18.0 306.081299 17.0 324.091614 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324620 PEPMASS=955.651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 786.6003 Da; putative annotation: N/A; putative formula: C53H78N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_15:scan:24152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324620 SCANS=3081 124.024002 604.0 136.664902 77.0 151.039993 635.0 432.684998 77.0 777.542908 666.0 873.173706 194.0 908.653992 999.0 909.612183 658.0 909.626587 302.0 909.631409 441.0 909.631409 573.0 909.645691 248.0 909.645691 945.0 910.609314 410.0 910.633301 240.0 910.638123 294.0 910.647705 805.0 910.657288 201.0 910.657288 310.0 910.67157 511.0 911.650085 333.0 911.659729 457.0 911.83728 217.0 912.840393 209.0 921.314514 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324621 PEPMASS=769.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 596.2531 Da; putative annotation: N/A; putative formula: C36H40N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324621 SCANS=3082 93.0336 106.0 99.007797 12.0 99.044296 11.0 111.044098 87.0 137.0233 59.0 143.033798 23.0 155.033707 74.0 173.044205 999.0 173.059799 15.0 173.534805 44.0 174.047394 19.0 297.117798 150.0 471.170105 421.0 472.172607 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324622 PEPMASS=503.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324622 SCANS=3083 70.736 57.0 71.013199 272.0 71.806297 47.0 72.627899 54.0 74.033897 60.0 78.273003 52.0 85.028702 52.0 87.007797 156.0 89.023598 421.0 101.023697 286.0 113.023598 174.0 119.034203 155.0 138.448196 47.0 143.033798 84.0 156.367401 45.0 161.044495 195.0 165.039505 66.0 173.544006 999.0 179.055206 435.0 221.065506 267.0 235.141403 56.0 256.015106 55.0 333.705994 58.0 341.112793 52.0 365.499908 54.0 368.121704 47.0 381.868195 62.0 503.160187 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324623 PEPMASS=460.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 154.0991 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324623 SCANS=3084 52.609402 10.0 58.029499 128.0 66.034599 12.0 74.024597 221.0 82.0299 19.0 86.024597 107.0 87.056297 46.0 90.002296 13.0 97.040497 24.0 99.056198 166.0 101.0718 22.0 102.055901 23.0 109.040604 17.0 112.040497 16.0 123.055801 13.0 125.035202 21.0 127.051697 20.0 128.025604 20.0 128.035202 580.0 135.056 76.0 141.067001 43.0 143.046097 763.0 143.089798 53.0 145.061905 23.0 146.045502 92.0 153.066696 58.0 155.083099 12.0 160.007095 211.0 160.019608 16.0 166.098495 22.0 167.046005 63.0 167.082596 61.0 171.042603 12.0 177.033798 85.0 179.046097 194.0 181.061707 37.0 197.056305 15.0 210.087997 127.0 213.031296 12.0 238.729797 11.0 254.078201 268.0 272.088501 452.0 288.065887 130.0 306.076202 999.0 460.1763 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324624 PEPMASS=367.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324624 SCANS=3085 57.034 148.0 59.013302 138.0 71.012398 215.0 71.013 367.0 71.013496 471.0 71.014099 360.0 71.014702 205.0 72.992104 177.0 72.992699 255.0 72.993301 224.0 72.993896 135.0 75.007599 135.0 75.008202 200.0 75.008904 183.0 79.956596 128.0 79.957298 158.0 85.027702 257.0 85.028503 477.0 85.029198 676.0 85.029999 585.0 85.030701 355.0 85.031502 141.0 87.0084 128.0 87.009201 125.0 95.012802 131.0 95.013702 166.0 95.014603 124.0 96.958702 150.0 96.959602 228.0 96.960503 214.0 96.961403 133.0 99.008102 192.0 99.009102 201.0 99.010002 132.0 113.021896 353.0 113.023003 680.0 113.024101 999.0 113.025299 907.0 113.026398 559.0 113.027496 236.0 147.116898 176.0 147.118607 194.0 147.1203 129.0 181.049393 165.0 181.051697 161.0 191.102707 179.0 191.105194 318.0 191.107697 427.0 191.110199 341.0 191.112701 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324625 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 188.1452 Da; putative annotation: N/A; putative formula: C8H20N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324625 SCANS=3086 57.033501 63.0 57.033901 91.0 57.034401 80.0 59.013302 70.0 71.012299 140.0 71.012802 254.0 71.013397 356.0 71.014 305.0 71.014503 183.0 71.015099 71.0 72.991402 69.0 72.991898 139.0 72.9925 213.0 72.993103 209.0 72.993698 133.0 72.994301 63.0 75.008102 57.0 75.008698 61.0 85.027603 185.0 85.028397 370.0 85.029099 564.0 85.0298 547.0 85.030602 348.0 85.031303 162.0 95.011902 58.0 95.012802 106.0 95.013603 149.0 95.014503 126.0 95.015404 76.0 113.020401 83.0 113.0215 296.0 113.022697 625.0 113.023804 978.0 113.024902 999.0 113.0261 652.0 113.027199 322.0 113.028397 93.0 133.013504 60.0 133.014893 59.0 134.097 69.0 134.098495 68.0 175.021896 71.0 175.024002 110.0 175.026199 110.0 175.028397 70.0 187.128906 96.0 187.131302 172.0 187.133698 235.0 187.1362 192.0 187.138596 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324626 PEPMASS=615.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 308.1007 Da; putative annotation: N/A; putative formula: C14H16N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3051:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324626 SCANS=3087 77.290398 21.0 119.046997 49.0 143.047699 63.0 145.029099 270.0 157.080704 11.0 161.061707 39.0 163.037994 62.0 187.039993 22.0 211.074295 17.0 263.099701 14.0 305.35791 11.0 306.559204 14.0 307.096313 999.0 307.850006 10.0 307.931885 12.0 308.103912 34.0 310.039886 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324627 PEPMASS=1013.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180395-03!(2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid (delta mass: 507.2751 Da; putative annotation: N/A; putative formula: C27H42NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_BE7_01_3273:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324627 SCANS=3088 85.026802 86.0 93.070396 24.0 95.051804 38.0 97.067497 27.0 100.581299 17.0 116.019699 29.0 121.0308 14.0 121.066803 36.0 124.043503 31.0 130.675995 20.0 131.989304 16.0 133.103104 55.0 137.059799 33.0 137.102997 14.0 145.022202 13.0 149.057999 22.0 151.076004 21.0 151.105499 19.0 153.055099 14.0 154.087708 94.0 163.040894 14.0 169.260895 13.0 173.097504 26.0 180.065308 87.0 191.106705 64.0 197.0811 331.0 198.076599 22.0 206.156693 16.0 210.110794 62.0 222.116898 27.0 231.139893 54.0 237.114502 74.0 248.164505 14.0 250.144501 763.0 251.143295 36.0 255.122604 374.0 256.12439 16.0 272.151611 21.0 278.137299 18.0 279.148712 16.0 290.175293 999.0 291.177185 97.0 295.155609 48.0 300.417999 13.0 318.15271 20.0 462.290894 13.0 462.367798 15.0 488.264313 160.0 506.278015 973.0 507.277893 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324628 PEPMASS=1037.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl 6-O-(8-methylnonanoyl)-.beta.-D-glucopyranoside (delta mass: 542.2776 Da; putative annotation: N/A; putative formula: C25H42N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3139:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324628 SCANS=3089 85.033302 13.0 87.007797 85.0 89.023598 16.0 101.024902 71.0 113.023399 24.0 119.034401 17.0 125.023102 17.0 143.033798 44.0 171.138 999.0 172.1427 36.0 179.054504 31.0 180.055695 12.0 185.155197 39.0 323.098602 972.0 324.102112 28.0 341.105194 42.0 495.245911 314.0 496.248199 38.0 541.254517 187.0 542.249878 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324629 PEPMASS=461.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 120.0427 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324629 SCANS=3090 55.679798 35.0 57.033401 33.0 57.8638 33.0 58.7752 32.0 59.0126 598.0 67.002403 38.0 67.870697 33.0 71.012604 432.0 73.028397 92.0 74.669197 36.0 83.893204 36.0 85.028397 75.0 87.007599 101.0 89.023201 999.0 91.640602 38.0 97.028397 57.0 99.0075 36.0 101.023201 592.0 113.0233 268.0 114.449997 31.0 119.033798 349.0 124.208 37.0 125.023697 120.0 139.487 34.0 143.034103 67.0 143.569305 36.0 155.5336 37.0 161.0448 141.0 179.055298 173.0 190.947906 37.0 208.893494 30.0 212.509903 39.0 215.3974 252.0 215.410507 616.0 220.025497 31.0 240.102203 37.0 253.093094 42.0 263.077606 46.0 301.688507 54.0 361.647186 38.0 400.550293 34.0 415.145508 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324630 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 309.0966 Da; putative annotation: N/A; putative formula: C14H19N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324630 SCANS=3091 96.959801 44.0 138.970703 11.0 198.991898 113.0 282.028687 36.0 300.039612 999.0 609.153198 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324631 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100984 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:3866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324631 SCANS=3092 51.151299 10.0 51.8834 11.0 60.633801 10.0 61.216202 12.0 63.616299 11.0 65.002197 21.0 67.013397 10.0 71.049301 12.0 80.461098 10.0 82.524399 11.0 84.199097 10.0 84.969498 11.0 86.615196 12.0 89.038498 13.0 93.033302 291.0 94.775703 12.0 96.244202 12.0 101.9608 12.0 105.082497 11.0 106.496902 11.0 110.5271 11.0 121.028503 636.0 131.6371 11.0 135.044006 77.0 143.607193 10.0 147.044296 32.0 148.0159 13.0 149.023193 999.0 152.0103 90.0 163.0392 107.0 164.046799 705.0 165.018097 87.0 166.5215 12.0 169.049194 50.0 179.070496 140.0 193.013107 353.0 208.037201 717.0 219.453796 21.0 221.982895 11.0 223.060303 855.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324632 PEPMASS=725.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846) (delta mass: 370.0654 Da; putative annotation: N/A; putative formula: C17H15N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:3718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324632 SCANS=3093 57.033501 38.0 59.012798 26.0 75.007896 11.0 85.028503 706.0 87.007896 10.0 129.018402 96.0 147.029099 116.0 163.0392 21.0 173.008499 21.0 191.019104 532.0 209.029602 999.0 303.509888 13.0 337.055389 13.0 355.066711 293.0 371.061096 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324633 PEPMASS=331.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324633 SCANS=3094 50.093899 17.0 51.868801 19.0 56.9006 21.0 57.119598 20.0 58.484901 23.0 60.780102 20.0 61.376301 17.0 63.1791 25.0 70.585403 22.0 72.144096 20.0 75.007599 136.0 84.528603 22.0 87.007797 38.0 88.182404 19.0 88.557098 21.0 91.314003 21.0 97.3694 21.0 99.007896 46.0 105.018303 40.0 111.055603 57.0 114.419701 23.0 129.018494 116.0 129.066193 32.0 132.029495 35.0 134.219803 21.0 135.0289 122.0 141.024597 25.0 145.069199 21.0 147.029404 38.0 155.045807 33.0 159.029404 27.0 165.039597 914.0 173.056 439.0 177.039902 51.0 195.0504 999.0 217.448395 49.0 230.520798 21.0 257.989899 23.0 259.408203 21.0 295.979401 23.0 303.509186 44.0 312.955688 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324634 PEPMASS=393.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 57.9177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324634 SCANS=3095 79.955704 18.0 83.012398 26.0 98.0233 16.0 104.607903 10.0 107.048599 388.0 140.033707 125.0 151.038696 999.0 154.064697 74.0 167.317993 12.0 180.065506 99.0 192.989197 14.0 196.945496 82.0 214.957794 12.0 219.028107 17.0 236.9785 11.0 240.935593 64.0 240.989197 10.0 242.987198 11.0 254.000198 11.0 272.003113 10.0 313.012207 15.0 325.069611 131.0 335.140015 672.0 385.314514 11.0 393.099701 98.0 393.19281 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324635 PEPMASS=371.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060131:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324635 SCANS=3096 95.013802 55.0 96.090103 10.0 103.003799 27.0 113.024399 901.0 131.034607 15.0 131.416794 10.0 131.477097 24.0 131.485001 35.0 131.491699 13.0 131.499603 45.0 131.505707 11.0 131.509094 11.0 131.516403 17.0 131.520996 18.0 131.530304 15.0 131.548904 12.0 131.592697 12.0 157.014206 17.0 175.024597 999.0 181.050293 16.0 193.035095 624.0 195.065994 876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324636 PEPMASS=623.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.142 Da; putative annotation: N/A; putative formula: C21H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324636 SCANS=3097 54.379799 149.0 59.012402 743.0 67.382401 152.0 71.012398 776.0 71.095001 146.0 79.027901 156.0 86.694298 185.0 89.023102 999.0 95.012802 219.0 96.063599 181.0 98.690598 206.0 101.023003 436.0 107.884903 212.0 109.6297 156.0 113.023003 394.0 119.033798 458.0 161.045502 214.0 179.055893 297.0 191.875595 179.0 235.283096 183.0 293.556702 182.0 406.232086 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324637 PEPMASS=567.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324637 SCANS=3098 57.997799 59.0 64.600502 60.0 72.201797 53.0 106.640198 56.0 121.423599 54.0 219.615601 60.0 291.029694 83.0 292.037994 110.0 319.024689 408.0 336.026886 285.0 337.035797 277.0 359.016205 191.0 445.960693 75.0 499.088287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324638 PEPMASS=446.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Atalaphylline (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:4157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324638 SCANS=3099 95.7556 10.0 177.959198 10.0 236.119507 11.0 266.045898 23.0 280.061401 110.0 291.172211 10.0 292.060913 73.0 320.091095 15.0 322.109314 53.0 332.152405 11.0 334.107208 15.0 335.116791 16.0 378.171112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324639 PEPMASS=373.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 182.0976 Da; putative annotation: N/A; putative formula: C9H15N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:5094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324639 SCANS=3100 57.032902 58.0 59.012402 61.0 64.5476 15.0 71.012299 84.0 72.015701 12.0 72.800003 12.0 72.9916 24.0 84.020203 21.0 85.022598 13.0 85.028 999.0 86.031303 207.0 87.031998 136.0 89.022903 49.0 92.108597 35.0 94.0252 16.0 96.958603 210.0 101.022797 21.0 103.002502 24.0 111.007301 44.0 129.018097 81.0 130.0215 25.0 131.022903 27.0 132.505997 15.0 133.013107 44.0 134.017197 25.0 135.017105 27.0 135.0439 14.0 147.0289 64.0 149.0336 20.0 149.096298 29.0 173.009506 15.0 175.012802 18.0 179.033707 22.0 191.018997 244.0 191.035294 20.0 192.022293 138.0 193.023605 322.0 193.051407 19.0 209.029694 541.0 210.033203 356.0 211.034195 923.0 279.120392 14.0 373.117798 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324640 PEPMASS=1776.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 888.5713 Da; putative annotation: N/A; putative formula: C49H80N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_2:scan:5322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324640 SCANS=3101 241.0121 44.0 283.264496 43.0 305.248901 60.0 419.257202 52.0 581.31012 60.0 599.321228 12.0 603.294312 11.0 887.565002 999.0 888.566223 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324641 PEPMASS=681.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 469.9794 Da; putative annotation: N/A; putative formula: C18H14O9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324641 SCANS=3102 79.955704 56.0 80.9636 83.0 132.043793 12.0 204.028305 15.0 212.000397 999.0 213.003998 19.0 446.990814 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324642 PEPMASS=820.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 81.9989 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:12723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324642 SCANS=3103 59.012402 55.0 61.986801 24.0 78.957397 78.0 121.999397 11.0 140.009903 94.0 152.994202 16.0 196.036194 60.0 205.194702 25.0 255.231201 722.0 256.235107 37.0 259.241302 81.0 279.230591 24.0 280.234497 21.0 281.245392 56.0 282.249298 31.0 283.263214 63.0 303.230713 999.0 304.234314 34.0 327.230804 13.0 328.233307 11.0 329.246094 11.0 434.265808 10.0 452.275299 62.0 738.503174 215.0 739.504883 14.0 820.518616 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324643 PEPMASS=747.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 374.2016 Da; putative annotation: N/A; putative formula: C22H31O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_GG8_01_8244:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324643 SCANS=3104 89.022598 11.0 101.023499 38.0 113.025398 34.0 119.034599 45.0 149.042999 17.0 161.0439 12.0 179.054703 46.0 193.123306 174.0 211.133102 52.0 373.186707 999.0 374.192108 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324644 PEPMASS=379.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 38.5911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000796:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324644 SCANS=3105 59.0131 60.0 71.011299 12.0 71.013298 16.0 89.021004 20.0 89.024101 60.0 101.024002 23.0 113.024002 21.0 119.034798 35.0 123.045097 63.0 143.034897 21.0 161.045898 34.0 179.055893 171.0 180.058594 11.0 199.018097 29.0 217.029999 177.0 218.032501 15.0 255.2332 39.0 283.265106 15.0 297.153992 18.0 297.244202 11.0 297.280304 11.0 303.234192 13.0 341.108398 999.0 342.111511 156.0 343.113098 96.0 379.081512 427.0 379.252991 36.0 379.325104 11.0 379.358398 14.0 380.085205 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324645 PEPMASS=404.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.1734 Da; putative annotation: N/A; putative formula: C13H23NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_62_12:scan:4208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324645 SCANS=3106 52.331902 17.0 59.0112 25.0 59.0126 565.0 59.599701 15.0 61.618 15.0 62.1203 16.0 64.515099 20.0 67.223503 164.0 71.012703 425.0 71.5951 16.0 81.8377 17.0 85.2761 15.0 87.007698 76.0 89.023399 972.0 89.026199 34.0 95.933502 425.0 96.941299 181.0 97.028397 23.0 98.023804 82.0 100.039497 614.0 101.023399 339.0 112.039299 17.0 113.023598 264.0 114.054802 16.0 115.0392 26.0 119.034103 240.0 124.039597 63.0 125.023598 22.0 128.0345 999.0 131.034302 124.0 140.034698 23.0 142.050293 288.0 143.034302 86.0 149.045197 25.0 161.044907 137.0 170.045395 152.0 179.048401 26.0 179.055695 511.0 181.957901 16.0 188.055893 141.0 199.260498 19.0 211.672699 16.0 221.066193 166.0 265.047699 16.0 280.264008 404.0 306.029602 17.0 384.791687 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324646 PEPMASS=341.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose-1-phosphate (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324646 SCANS=3107 41.004002 99.0 43.013302 85.0 44.997101 99.0 59.012901 999.0 60.681702 85.0 61.984798 85.0 63.795898 85.0 69.031197 85.0 71.011597 495.0 73.029503 679.0 78.956802 839.0 81.033203 99.0 83.013702 99.0 84.020599 85.0 85.0271 198.0 85.997902 85.0 87.008301 99.0 89.021599 643.0 95.011803 99.0 96.678001 85.0 96.969803 495.0 97.576897 85.0 98.000702 85.0 99.004997 99.0 101.0233 601.0 111.006401 99.0 113.0233 396.0 115.043297 99.0 119.026604 99.0 138.973801 297.0 141.014008 85.0 143.035599 99.0 149.045807 99.0 161.048203 198.0 178.465103 85.0 178.908493 85.0 179.0457 99.0 186.025208 85.0 190.956894 85.0 192.993607 85.0 199.006195 85.0 202.961105 85.0 220.977097 99.0 230.975601 85.0 241.022995 198.0 259.015289 396.0 261.886688 85.0 278.987 85.0 280.418396 85.0 281.247406 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324647 PEPMASS=901.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 560.1539 Da; putative annotation: N/A; putative formula: C28H32O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324647 SCANS=3108 51.127602 111.0 59.012501 719.0 71.012604 825.0 83.465202 131.0 85.028198 140.0 86.631599 131.0 89.023201 625.0 93.499702 132.0 101.023102 569.0 112.984299 304.0 113.023102 999.0 119.033798 271.0 125.0233 286.0 149.238007 147.0 161.044601 348.0 179.056107 209.0 200.681793 134.0 221.067093 341.0 323.099396 271.0 369.100708 217.0 663.548584 175.0 770.449219 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324648 PEPMASS=372.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 181.1177 Da; putative annotation: N/A; putative formula: C5H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:6634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324648 SCANS=3109 55.0172 12.0 57.032902 47.0 59.012299 50.0 60.015499 10.0 68.996597 11.0 71.012199 54.0 72.991501 23.0 75.006897 14.0 84.019897 24.0 85.023903 17.0 85.027802 812.0 86.031097 284.0 87.006897 20.0 89.022697 32.0 96.958298 44.0 101.022697 17.0 103.001999 30.0 129.017807 91.0 130.021194 36.0 133.012894 75.0 134.016098 20.0 136.0466 10.0 147.028503 40.0 148.032104 23.0 173.007904 14.0 174.0103 13.0 179.034302 12.0 180.037003 12.0 191.0186 392.0 192.022003 290.0 209.029404 999.0 210.0121 21.0 210.032806 667.0 291.12851 16.0 292.130493 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324649 PEPMASS=712.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 623.5127 Da; putative annotation: N/A; putative formula: C37H69NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:8474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324649 SCANS=3110 56.835701 21.0 58.004601 29.0 59.009602 41.0 59.0126 999.0 59.0149 17.0 69.480003 115.0 69.4841 47.0 71.012497 481.0 72.991699 43.0 78.957703 29.0 85.028198 103.0 89.023102 379.0 95.012398 40.0 96.778503 51.0 101.023003 299.0 113.022903 174.0 119.033501 248.0 143.033997 49.0 161.044693 28.0 179.054703 85.0 192.453506 24.0 194.760498 23.0 211.2061 89.0 246.257904 22.0 255.163498 23.0 257.212311 50.0 282.243713 34.0 532.398376 39.0 532.473999 441.0 533.482178 34.0 550.485229 194.0 712.537292 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324650 PEPMASS=716.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 537.4758 Da; putative annotation: N/A; putative formula: C33H63NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:7096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324650 SCANS=3111 57.236099 41.0 59.012501 999.0 69.226799 114.0 69.230904 288.0 71.012497 591.0 72.991501 53.0 74.467499 47.0 78.0522 50.0 78.957901 73.0 85.028099 57.0 86.991501 44.0 89.023003 381.0 95.012497 54.0 96.777496 83.0 101.023003 302.0 113.022903 109.0 115.919197 63.0 119.0336 184.0 121.6763 45.0 149.043701 57.0 161.023193 80.0 179.054794 101.0 197.189499 80.0 215.070496 531.0 299.164886 932.0 337.648987 49.0 378.499207 51.0 467.617493 50.0 518.458374 87.0 525.60968 54.0 536.469421 491.0 554.480896 202.0 699.169983 52.0 716.396484 441.0 716.531189 878.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324651 PEPMASS=609.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin gallate_CID15_170919 (delta mass: 152.0121 Da; putative annotation: N/A; putative formula: C8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060096:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324651 SCANS=3112 269.045288 26.0 285.040497 19.0 287.055511 22.0 305.066406 85.0 321.024811 387.0 331.045288 20.0 457.077301 999.0 458.080597 21.0 471.055115 10.0 526.001221 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324652 PEPMASS=372.921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 177.8696 Da; putative annotation: N/A; putative formula: C3H-2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324652 SCANS=3113 50.486301 10.0 59.013699 18.0 71.013702 11.0 75.008797 144.0 78.951202 24.0 85.029602 12.0 87.008598 40.0 89.024399 13.0 92.928299 14.0 94.925201 112.0 96.921997 51.0 96.9599 13.0 99.009003 67.0 129.018997 169.0 135.030304 11.0 136.909302 12.0 177.039902 26.0 195.050903 999.0 197.056305 48.0 214.206207 17.0 244.197205 10.0 253.009705 39.0 255.006302 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324653 PEPMASS=581.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (delta mass: 291.1094 Da; putative annotation: N/A; putative formula: C12H9N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8203:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324653 SCANS=3114 92.050003 84.0 109.026802 12.0 111.0438 13.0 118.0644 10.0 132.082596 35.0 135.034698 140.0 136.040207 85.0 158.096497 46.0 162.054703 11.0 184.111694 47.0 186.087097 12.0 202.084503 22.0 202.125107 16.0 230.077194 12.0 246.113907 254.0 290.103302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324654 PEPMASS=333.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:9667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324654 SCANS=3115 54.170898 13.0 54.5242 13.0 57.012001 15.0 61.881599 18.0 67.325302 15.0 73.588501 24.0 74.073502 19.0 78.3974 16.0 80.5644 17.0 107.013802 50.0 108.016998 22.0 112.985603 89.0 125.024399 33.0 135.045105 408.0 136.048599 41.0 147.045395 22.0 151.003601 999.0 152.007004 86.0 169.014603 25.0 211.4422 19.0 287.056 421.0 288.059113 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324655 PEPMASS=259.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adipic acid (delta mass: 114.0692 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B5:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324655 SCANS=3116 59.014099 10.0 81.034798 18.0 83.050499 498.0 101.061203 310.0 127.040604 89.0 131.072006 113.0 145.0513 999.0 215.108597 12.0 241.108505 11.0 259.119293 177.0 259.171387 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324656 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 104.047 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:4410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324656 SCANS=3117 54.609798 53.0 57.7654 60.0 58.005402 128.0 58.784801 52.0 59.013302 647.0 64.445297 70.0 65.854897 58.0 70.0569 62.0 71.013397 972.0 72.9925 214.0 73.028999 69.0 74.9533 58.0 76.949203 70.0 79.891998 58.0 83.013397 57.0 85.029099 173.0 87.008202 68.0 89.0242 999.0 93.995697 69.0 95.013496 101.0 97.3825 73.0 101.024498 502.0 113.024498 337.0 116.9524 75.0 119.034698 515.0 119.753197 69.0 121.029297 141.0 121.050598 240.0 143.034897 78.0 161.045593 153.0 179.056396 429.0 283.103394 965.0 283.264008 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324657 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentalenolactone O (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324657 SCANS=3118 54.563499 13.0 59.013 29.0 64.054497 14.0 72.992203 56.0 82.989502 13.0 88.471703 14.0 91.440697 14.0 93.070801 17.0 103.002502 182.0 105.018898 18.0 114.122803 15.0 121.868103 14.0 129.441406 15.0 135.0811 48.0 145.101395 184.0 147.117096 91.0 157.102097 21.0 159.080597 15.0 187.112305 108.0 189.092102 23.0 191.107498 18.0 201.091599 26.0 219.102493 154.0 225.004593 34.0 231.102203 96.0 236.696304 14.0 249.113098 263.0 263.09259 62.0 293.069702 19.0 293.10321 999.0 315.086304 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324658 PEPMASS=553.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324658 SCANS=3119 89.024902 20.0 119.036301 11.0 132.023102 30.0 134.040497 15.0 160.016998 144.0 175.039307 390.0 191.064301 10.0 193.049698 53.0 229.0979 11.0 299.146912 31.0 322.058502 17.0 324.148895 17.0 337.092987 51.0 341.1073 80.0 431.119385 13.0 509.265991 13.0 517.155884 999.0 535.270508 19.0 553.154907 39.0 553.221313 47.0 553.269775 18.0 553.29718 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324659 PEPMASS=399.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglycylglycine (delta mass: 226.2274 Da; putative annotation: N/A; putative formula: C11H26N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:3237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324659 SCANS=3120 58.028599 12.0 70.028503 24.0 74.023399 517.0 87.055 999.0 88.058296 20.0 98.023399 90.0 111.055 10.0 113.034302 28.0 129.065506 385.0 130.068695 11.0 131.044693 153.0 173.055298 430.0 174.058807 16.0 324.252686 24.0 381.273895 35.0 399.284088 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324660 PEPMASS=541.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 235.085 Da; putative annotation: N/A; putative formula: C5H13N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_3:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324660 SCANS=3121 61.099701 32.0 62.471802 31.0 70.424004 56.0 74.023399 78.0 86.023598 55.0 94.289101 34.0 128.034393 587.0 143.044601 875.0 145.0616 59.0 146.044296 88.0 153.065994 47.0 160.005707 337.0 161.909698 35.0 167.081802 42.0 177.032898 149.0 179.044601 328.0 185.057297 62.0 197.055695 81.0 201.660797 33.0 210.089294 336.0 228.098694 55.0 232.379807 35.0 241.147995 32.0 254.077606 556.0 272.090912 711.0 280.787415 30.0 288.066315 117.0 306.078308 999.0 307.081696 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324661 PEPMASS=637.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 392.133 Da; putative annotation: N/A; putative formula: C27H21OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:6370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324661 SCANS=3122 58.028198 33.0 59.012299 58.0 70.028297 66.0 73.762703 27.0 74.023201 195.0 74.644402 26.0 79.349701 27.0 92.109497 119.0 98.023598 52.0 114.704498 29.0 116.034103 112.0 116.049103 35.0 128.227997 31.0 165.263 32.0 180.790405 35.0 190.062897 33.0 201.102707 41.0 203.081894 447.0 212.294495 33.0 245.093201 999.0 323.015289 38.0 382.115112 36.0 503.391815 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324662 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 153.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S063:scan:9359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324662 SCANS=3123 124.040199 77.0 134.057495 20.0 134.069 20.0 163.042801 88.0 178.051605 999.0 179.052505 70.0 185.080994 234.0 253.121002 55.0 271.141815 29.0 326.069885 94.0 326.0849 78.0 330.0979 63.0 330.108704 125.0 331.009613 95.0 331.081787 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324663 PEPMASS=946.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 468.2409 Da; putative annotation: N/A; putative formula: C22H36N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_41_NEG_fotoquimica_escuro_MB3_30min:scan:3846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324663 SCANS=3124 78.957199 12.0 140.006104 32.0 196.037003 114.0 214.050903 59.0 281.228912 68.0 281.245209 684.0 478.265289 59.0 478.290497 999.0 500.276398 121.0 560.286987 64.0 585.46582 131.0 782.528076 38.0 782.551697 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324664 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 90.0317 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D7:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324664 SCANS=3125 55.018398 36.0 58.005699 22.0 59.013599 999.0 70.2658 39.0 70.2696 16.0 71.013802 763.0 72.992996 50.0 73.029297 31.0 78.959 328.0 83.013802 55.0 85.029297 58.0 87.008698 36.0 89.024399 671.0 94.925003 81.0 96.674896 10.0 96.922096 912.0 96.969498 49.0 97.029099 11.0 101.0243 418.0 110.984802 11.0 113.024399 92.0 119.034698 73.0 131.034805 79.0 149.045303 122.0 170.892593 11.0 176.335495 10.0 178.9077 80.0 178.996201 15.0 238.862305 54.0 238.902603 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324665 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 170.0578 Da; putative annotation: N/A; putative formula: C8H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324665 SCANS=3126 52.123199 141.0 52.748402 143.0 59.012501 932.0 70.662003 350.0 70.665497 279.0 71.012604 445.0 74.749603 161.0 89.023201 202.0 101.023499 211.0 113.023102 167.0 115.038597 296.0 125.059601 412.0 125.448303 145.0 167.847107 163.0 187.059799 671.0 217.610703 183.0 227.911499 196.0 234.843201 167.0 234.985901 165.0 349.113892 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324666 PEPMASS=504.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 163.6811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324666 SCANS=3127 59.012402 135.0 66.033897 40.0 71.012299 35.0 87.007401 13.0 89.022797 137.0 94.923599 22.0 101.023003 44.0 113.022797 36.0 119.0336 81.0 143.034103 33.0 161.0448 54.0 179.055603 251.0 223.018799 14.0 279.232208 32.0 281.247803 23.0 283.265106 22.0 284.266815 25.0 341.108093 999.0 363.091309 86.0 407.082092 18.0 423.113892 23.0 445.092712 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324667 PEPMASS=647.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 342.9987 Da; putative annotation: N/A; putative formula: C17H13NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3B:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324667 SCANS=3128 67.0298 10.0 110.035698 999.0 110.042 17.0 173.459106 32.0 192.990204 17.0 304.013397 11.0 304.033691 482.0 304.054199 12.0 647.030823 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324668 PEPMASS=506.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 180.064 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D141_NEG:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324668 SCANS=3129 50.771301 17.0 62.720402 21.0 71.0131 26.0 75.008003 55.0 85.028999 219.0 91.303802 20.0 95.013298 134.0 99.008102 102.0 103.0028 33.0 111.356499 18.0 113.023804 679.0 117.018402 40.0 126.432198 18.0 129.0186 44.0 150.049103 29.0 150.055298 363.0 160.203506 19.0 161.678894 20.0 166.244705 17.0 168.052094 18.0 170.148407 20.0 174.459396 19.0 175.023804 191.0 176.5289 23.0 183.496002 19.0 186.091507 27.0 206.0802 32.0 236.826004 20.0 249.811798 19.0 291.533508 21.0 326.086609 999.0 326.121185 27.0 363.490814 20.0 450.373596 18.0 497.082214 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324669 PEPMASS=567.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 388.2982 Da; putative annotation: N/A; putative formula: C25H40O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:4807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324669 SCANS=3130 55.0182 20.0 57.033798 16.0 58.005402 31.0 59.010201 18.0 59.013199 486.0 71.0075 10.0 71.013397 387.0 72.992699 33.0 73.029198 39.0 75.341499 10.0 78.958397 21.0 83.013603 17.0 85.029198 48.0 87.0084 23.0 87.332901 10.0 89.0242 310.0 92.041702 45.0 92.995697 23.0 95.013702 23.0 101.021797 134.0 113.0158 109.0 119.019699 79.0 149.084503 18.0 153.079102 29.0 189.1185 12.0 191.134201 19.0 210.836304 11.0 212.409195 10.0 215.139404 42.0 219.171204 21.0 221.310898 11.0 240.985397 11.0 283.263489 21.0 288.988892 11.0 312.614502 11.0 313.253387 12.0 351.269287 268.0 352.272797 43.0 369.279205 103.0 387.290497 999.0 388.294312 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324670 PEPMASS=443.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetyl-L-glutamine (delta mass: 180.0643 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324670 SCANS=3131 58.029598 46.0 71.014099 20.0 74.024803 70.0 82.029999 21.0 84.045799 95.0 101.0728 31.0 109.041603 140.0 125.036003 21.0 127.052299 370.0 128.036194 121.0 140.617905 21.0 145.062897 999.0 146.066406 23.0 150.964798 20.0 186.223602 19.0 245.093201 28.0 263.103302 247.0 355.427795 24.0 385.583008 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324671 PEPMASS=1191.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 596.2982 Da; putative annotation: N/A; putative formula: C32H32N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324671 SCANS=3132 152.990906 76.0 152.992706 167.0 152.994507 265.0 152.996307 283.0 152.998093 189.0 152.999893 96.0 153.001602 28.0 241.003204 80.0 241.006699 159.0 241.0103 240.0 241.013794 230.0 241.017395 145.0 241.020905 67.0 279.219208 64.0 279.223602 196.0 279.227997 340.0 279.232513 448.0 279.236908 355.0 279.241302 209.0 279.245697 73.0 280.230804 27.0 280.235291 37.0 280.239685 32.0 315.033905 42.0 315.039215 103.0 315.044495 169.0 315.049805 193.0 315.055115 135.0 315.060394 73.0 415.207092 36.0 415.215088 69.0 415.223114 101.0 415.23111 91.0 415.239197 56.0 595.223022 25.0 595.236816 67.0 595.25061 234.0 595.264282 548.0 595.278076 889.0 595.29187 999.0 595.305725 693.0 595.319519 368.0 595.333313 109.0 595.346985 31.0 596.257629 43.0 596.271423 88.0 596.285217 136.0 596.299011 136.0 596.312927 88.0 596.326721 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324672 PEPMASS=323.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 46.0201 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:10648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324672 SCANS=3133 57.2896 29.0 78.958702 824.0 96.969299 389.0 104.679604 29.0 107.050598 49.0 116.133797 30.0 121.029198 285.0 127.112602 485.0 129.128998 40.0 134.026505 45.0 134.037094 999.0 135.044998 60.0 140.048798 36.0 143.257401 32.0 147.008408 107.0 178.279007 73.0 178.295197 50.0 205.160004 53.0 213.973206 37.0 233.154495 81.0 274.383789 34.0 277.144989 356.0 323.221893 78.0 323.260101 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324673 PEPMASS=170.833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 19.7718 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324673 SCANS=3134 51.2066 16.0 57.776501 20.0 59.013199 225.0 69.742798 16.0 71.013397 209.0 89.024101 214.0 101.023804 99.0 119.035103 21.0 132.996307 216.0 135.201996 20.0 151.005905 36.0 151.048401 22.0 151.061096 999.0 170.833099 352.0 171.102005 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324674 PEPMASS=685.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 488.1523 Da; putative annotation: N/A; putative formula: C34H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096825_n:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324674 SCANS=3135 59.012299 13.0 71.012299 26.0 113.022697 12.0 123.0075 12.0 138.030899 43.0 139.038696 38.0 145.061005 11.0 153.054398 82.0 166.997192 18.0 168.005402 21.0 181.013199 22.0 181.085403 11.0 182.020996 282.0 183.012405 13.0 183.028793 330.0 196.037003 84.0 197.044601 999.0 211.060303 158.0 225.039307 17.0 239.055801 57.0 251.055405 13.0 255.051102 11.0 255.134903 11.0 312.048492 15.0 326.064789 28.0 327.072113 290.0 341.087708 165.0 539.140198 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324675 PEPMASS=310.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine (delta mass: 84.9776 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324675 SCANS=3136 61.9869 62.0 71.635803 13.0 88.039001 69.0 110.070999 238.0 154.061096 516.0 155.064606 14.0 161.082108 21.0 163.098206 65.0 181.108597 53.0 207.088196 20.0 225.098999 999.0 226.102493 55.0 274.880798 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324676 PEPMASS=312.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 133.0526 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324676 SCANS=3137 55.962799 31.0 57.4356 30.0 57.514099 36.0 57.524601 32.0 57.528 28.0 59.012501 781.0 63.358898 30.0 65.401703 32.0 71.012398 459.0 71.857101 34.0 72.991501 43.0 74.384697 36.0 78.4366 32.0 85.027702 69.0 89.023003 999.0 100.4198 38.0 101.023003 359.0 104.653999 33.0 108.0439 74.0 109.028099 58.0 113.023003 288.0 116.070297 81.0 117.230698 34.0 117.857498 33.0 119.0336 345.0 120.044601 40.0 121.679398 32.0 122.0597 164.0 147.109497 39.0 147.237198 38.0 150.054794 258.0 168.347198 42.0 178.058594 48.0 213.450302 37.0 222.048004 34.0 300.196503 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324677 PEPMASS=797.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 426.1879 Da; putative annotation: N/A; putative formula: C21H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324677 SCANS=3138 57.0331 18.0 59.012402 97.0 67.017403 11.0 68.996498 14.0 71.012497 96.0 72.9916 40.0 75.007301 159.0 85.028 182.0 87.0075 46.0 89.023003 38.0 91.800301 28.0 93.032898 15.0 95.012497 40.0 97.028 14.0 99.007202 85.0 103.002197 29.0 109.028 22.0 111.0075 11.0 113.0149 11.0 113.023003 285.0 115.002403 24.0 117.017899 52.0 121.028099 999.0 122.031601 31.0 129.017899 26.0 135.044098 24.0 161.0233 46.0 175.0242 27.0 179.034302 29.0 189.039902 13.0 191.055206 32.0 202.086899 13.0 220.097 15.0 231.050293 71.0 249.038696 11.0 249.061005 747.0 250.064804 36.0 264.088287 26.0 353.090088 13.0 371.097809 294.0 372.101715 20.0 670.041382 12.0 737.13562 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324678 PEPMASS=441.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trehalose CollisionEnergy:102040 (delta mass: 100.0125 Da; putative annotation: N/A; putative formula: N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:14285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324678 SCANS=3139 56.3204 12.0 58.0047 14.0 59.012402 161.0 59.015099 11.0 71.008598 20.0 71.012497 315.0 71.016197 18.0 72.991997 32.0 76.519302 13.0 85.028603 18.0 87.007599 58.0 89.023201 996.0 92.216904 74.0 92.223 30.0 95.337402 13.0 96.402702 11.0 99.007896 24.0 101.023201 468.0 106.525002 12.0 113.0233 284.0 118.807701 14.0 119.033798 592.0 119.042397 25.0 131.0336 78.0 143.033707 179.0 149.044296 73.0 161.0439 210.0 179.054398 733.0 210.924393 14.0 231.751007 15.0 341.105499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324679 PEPMASS=413.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GA3 (GIBBERELLIC ACID) CollisionEnergy:102040 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324679 SCANS=3140 60.992599 12.0 71.049797 273.0 73.029099 28.0 83.050003 246.0 143.086395 999.0 157.065506 17.0 161.097107 62.0 171.0811 11.0 197.096802 16.0 197.133301 12.0 199.112595 10.0 201.128296 18.0 213.128403 51.0 221.133499 398.0 223.112503 11.0 225.092102 16.0 227.107407 117.0 235.113205 22.0 237.128006 35.0 239.143997 610.0 251.107605 17.0 253.123398 124.0 257.154388 131.0 271.097412 66.0 271.133789 10.0 283.133698 101.0 301.144287 100.0 327.123596 26.0 345.134094 895.0 367.115997 18.0 413.122009 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324680 PEPMASS=208.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.1247 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324680 SCANS=3141 57.0336 38.0 59.012798 48.0 71.012901 29.0 84.020798 15.0 85.028503 999.0 89.023399 32.0 103.002701 25.0 111.007797 15.0 129.018402 125.0 133.013306 114.0 147.029099 81.0 162.076401 15.0 173.008499 35.0 191.019104 975.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324681 PEPMASS=409.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 230.1176 Da; putative annotation: N/A; putative formula: C10H19N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324681 SCANS=3142 59.014099 663.0 71.014099 725.0 73.029999 229.0 85.030098 226.0 89.024696 999.0 101.024902 506.0 113.025299 318.0 115.077599 124.0 123.045898 211.0 125.024803 148.0 126.927399 82.0 131.036407 166.0 149.0466 227.0 161.046494 303.0 211.099106 262.0 343.565308 86.0 356.821106 86.0 363.166595 182.0 409.108704 163.0 409.173401 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324682 PEPMASS=857.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 678.6003 Da; putative annotation: N/A; putative formula: C43H82O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324682 SCANS=3143 59.013901 830.0 71.013901 725.0 89.0242 999.0 100.933899 273.0 101.024696 579.0 108.526299 229.0 113.024696 288.0 116.929298 214.0 119.035103 597.0 161.045898 247.0 281.767487 204.0 335.677399 193.0 438.397095 637.0 439.398285 809.0 677.582092 323.0 857.652405 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324683 PEPMASS=339.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 170.0584 Da; putative annotation: N/A; putative formula: C9H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324683 SCANS=3144 61.233898 27.0 92.927498 41.0 98.1064 25.0 103.319603 26.0 122.036903 66.0 123.044899 311.0 124.043701 28.0 134.447998 26.0 141.016693 36.0 151.039795 999.0 169.050293 231.0 173.459503 159.0 219.725906 27.0 255.066605 42.0 287.203003 29.0 303.087311 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324684 PEPMASS=347.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_175NEG:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324684 SCANS=3145 52.471699 22.0 52.647301 21.0 53.990601 22.0 60.185902 26.0 63.460499 22.0 71.025299 31.0 72.322701 24.0 78.6586 20.0 88.416199 22.0 91.055801 42.0 96.376099 24.0 134.272293 27.0 136.190399 24.0 147.045898 75.0 155.585693 23.0 163.088394 41.0 164.072495 57.0 175.088806 90.0 256.71109 23.0 257.067688 23.0 311.1427 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324685 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324685 SCANS=3146 71.013702 256.0 73.029404 91.0 83.013702 40.0 85.029404 154.0 89.0243 24.0 93.0345 27.0 95.013802 26.0 99.008698 41.0 101.024399 196.0 106.042397 99.0 107.050201 999.0 113.024399 155.0 121.029503 22.0 123.045197 54.0 125.024399 16.0 133.050903 12.0 135.045197 18.0 143.034897 33.0 149.060593 10.0 151.039993 930.0 153.019394 11.0 159.029907 71.0 161.045502 426.0 173.500504 18.0 178.998596 12.0 197.0457 17.0 202.050201 13.0 202.078796 137.0 202.100906 13.0 207.050903 11.0 291.108887 13.0 313.092804 154.0 359.062103 33.0 359.097107 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324686 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 136.052 Da; putative annotation: (3,4-Dihydroxyphenyl)ethanol; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324686 SCANS=3147 52.846401 19.0 57.422001 23.0 59.012501 194.0 62.347599 19.0 71.012497 176.0 74.022598 20.0 78.957603 47.0 83.0121 21.0 85.027802 28.0 87.007401 36.0 88.038803 70.0 89.023003 265.0 91.799301 42.0 100.258797 24.0 101.023003 153.0 108.020401 62.0 109.027702 45.0 113.022797 89.0 119.033699 97.0 123.035202 30.0 123.0438 534.0 123.052803 39.0 125.812401 29.0 130.085403 25.0 135.0439 177.0 152.010498 152.0 153.018295 145.0 153.041901 39.0 153.054504 999.0 179.056107 27.0 195.029694 26.0 209.170303 23.0 211.069305 24.0 221.065598 49.0 255.049896 33.0 281.115112 36.0 297.513397 25.0 315.108887 115.0 363.203308 33.0 428.882507 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324687 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 88.0155 Da; putative annotation: D-(+)-Glyceric acid - 40.0 eV; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E12_NEG:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324687 SCANS=3148 51.575298 80.0 59.012501 999.0 71.012497 475.0 72.991699 92.0 75.0075 136.0 85.028297 94.0 85.449303 67.0 87.007599 232.0 89.022903 351.0 96.653503 61.0 96.776398 202.0 96.7827 158.0 105.017998 81.0 182.633408 68.0 208.176407 67.0 235.705994 67.0 237.060806 943.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324688 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 178.0478 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324688 SCANS=3149 57.0336 11.0 58.005299 37.0 59.013199 999.0 59.015499 18.0 59.0163 20.0 60.016499 12.0 71.009399 20.0 71.013298 503.0 72.016602 13.0 72.992599 67.0 73.0289 11.0 83.013199 16.0 85.029099 55.0 87.008499 272.0 89.0242 375.0 89.029503 21.0 92.038696 11.0 92.044098 24.0 95.013901 26.0 101.021698 240.0 101.028 18.0 103.917603 36.0 113.015701 100.0 119.019699 102.0 122.878197 54.0 143.021606 11.0 148.897003 99.0 161.033798 12.0 267.071594 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324689 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.0683 Da; putative annotation: GALACTITOL; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324689 SCANS=3150 51.958599 87.0 53.639 98.0 57.306999 83.0 57.429001 90.0 59.013199 534.0 61.493401 89.0 64.898499 97.0 71.013298 505.0 78.740196 98.0 85.665001 97.0 87.0084 98.0 89.024101 882.0 101.0243 374.0 101.894402 107.0 104.010498 110.0 113.024399 282.0 119.034897 284.0 129.740707 88.0 135.066193 122.0 141.251602 102.0 142.966003 123.0 143.035202 105.0 150.327194 95.0 161.095398 111.0 175.490799 101.0 179.055893 347.0 180.066605 974.0 181.069901 217.0 186.593994 105.0 191.020004 262.0 198.843002 105.0 210.953903 191.0 280.877106 137.0 296.95401 158.0 297.119385 999.0 298.123108 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324690 PEPMASS=681.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 340.101 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324690 SCANS=3151 55.939201 40.0 57.8596 43.0 59.012798 471.0 67.194298 53.0 71.012901 313.0 84.294296 48.0 85.028297 59.0 87.007599 292.0 89.023399 678.0 95.012802 65.0 99.007698 87.0 101.023399 291.0 113.023399 404.0 115.719101 52.0 117.017998 43.0 117.657997 44.0 119.033798 253.0 123.984398 51.0 129.018097 144.0 133.931396 45.0 141.018402 745.0 143.034195 106.0 152.339401 46.0 159.021896 43.0 159.028702 226.0 161.044403 164.0 179.055405 855.0 195.816498 48.0 216.165894 221.0 303.510712 82.0 321.081787 302.0 339.092896 272.0 341.10849 999.0 386.961792 48.0 441.987488 59.0 498.6875 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324691 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 144.0427 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_73_Top10_posneg:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324691 SCANS=3152 57.034 142.0 57.034199 167.0 59.013302 158.0 59.0135 134.0 71.012901 232.0 71.013199 441.0 71.013496 647.0 71.013802 593.0 71.014099 366.0 71.014397 156.0 72.992599 165.0 72.992897 198.0 72.993202 143.0 75.008301 144.0 75.008598 190.0 75.008904 152.0 85.028603 227.0 85.0289 482.0 85.029297 756.0 85.029701 782.0 85.030098 513.0 85.030403 254.0 87.008102 167.0 87.008499 280.0 87.008904 341.0 87.009201 250.0 87.009598 140.0 95.014 133.0 99.008301 174.0 99.008698 251.0 99.009201 221.0 99.009697 134.0 113.023003 295.0 113.023598 625.0 113.0242 979.0 113.024696 999.0 113.025299 652.0 113.025902 323.0 143.033401 129.0 143.034195 222.0 143.035004 285.0 143.035797 219.0 175.024902 162.0 175.026001 136.0 289.053192 152.0 289.055511 245.0 289.0578 259.0 289.060211 173.0 319.067108 177.0 319.069794 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324692 PEPMASS=507.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 338.2825 Da; putative annotation: N/A; putative formula: C21H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324692 SCANS=3153 61.987 15.0 62.1847 13.0 65.624901 15.0 67.709198 90.0 74.380997 16.0 94.023903 19.0 116.487396 14.0 123.0438 31.0 149.059799 307.0 151.039001 233.0 154.025696 35.0 158.827393 13.0 169.049698 999.0 176.4133 14.0 177.055801 29.0 245.541107 15.0 285.618713 15.0 507.320801 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324693 PEPMASS=1099.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384611-01!2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (delta mass: 550.1477 Da; putative annotation: N/A; putative formula: C24H23N8O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_BE11_01_3277:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324693 SCANS=3154 81.896599 13.0 93.854599 13.0 109.028999 41.0 118.027702 26.0 119.013397 22.0 119.615898 12.0 135.007996 22.0 153.020203 349.0 155.021393 11.0 161.024902 25.0 161.906097 12.0 163.004196 726.0 164.004593 16.0 178.9991 65.0 183.051697 17.0 185.056396 18.0 190.412796 12.0 197.014603 22.0 211.038406 216.0 212.044495 21.0 216.490799 13.0 229.050705 510.0 230.056595 20.0 230.196793 16.0 231.115204 528.0 232.115601 41.0 233.126297 11.0 255.0298 999.0 256.036713 92.0 273.042908 61.0 274.060699 10.0 299.019592 37.0 318.036194 13.0 385.137085 33.0 412.126404 10.0 487.136108 11.0 487.164215 14.0 505.159393 116.0 506.173706 16.0 531.144226 192.0 531.224487 10.0 532.140991 43.0 549.149597 331.0 550.159424 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324694 PEPMASS=1247.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208435 CollisionEnergy:102040 (delta mass: 624.1675 Da; putative annotation: N/A; putative formula: C26H44N2O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_RE9_01_2998:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324694 SCANS=3155 243.029297 26.0 257.044098 20.0 271.025513 35.0 285.040314 26.0 286.0466 10.0 299.020294 121.0 300.031586 107.0 314.045593 405.0 315.052795 676.0 316.057495 72.0 623.164124 999.0 624.164307 222.0 625.173401 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324695 PEPMASS=205.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 43.9777 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324695 SCANS=3156 51.569401 14.0 59.5741 16.0 63.873798 13.0 63.961102 14.0 64.986397 16.0 70.901802 32.0 72.991798 25.0 75.0075 105.0 89.877899 15.0 116.049202 265.0 117.033203 399.0 117.052498 999.0 118.130798 15.0 125.384903 15.0 148.780594 13.0 160.039398 51.0 161.023102 259.0 161.042603 307.0 161.058395 19.0 205.032303 58.0 205.050095 25.0 205.1073 37.0 205.124603 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324696 PEPMASS=485.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:3626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324696 SCANS=3157 59.013199 106.0 71.013298 27.0 89.0242 45.0 101.024399 34.0 113.0243 19.0 119.034698 19.0 163.113007 24.0 207.102402 61.0 245.058594 10.0 263.069702 15.0 305.080688 13.0 387.165985 999.0 425.121887 108.0 485.142395 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324697 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 298.126 Da; putative annotation: N/A; putative formula: C11H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:4038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324697 SCANS=3158 52.733299 12.0 62.230202 15.0 104.465698 17.0 109.029602 34.0 125.024399 55.0 127.040001 73.0 153.018799 75.0 170.429504 14.0 171.029907 680.0 175.061401 20.0 189.040405 999.0 210.739304 13.0 289.073212 18.0 487.110107 35.0 487.178589 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324698 PEPMASS=491.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 299.9907 Da; putative annotation: N/A; putative formula: C14H4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324698 SCANS=3159 57.032902 24.0 59.012199 16.0 59.562401 11.0 61.323502 11.0 71.011803 18.0 85.027901 305.0 96.958504 180.0 110.069901 13.0 118.940903 16.0 119.138496 11.0 129.018204 25.0 135.043396 28.0 147.029099 29.0 151.8591 12.0 179.034195 45.0 191.018494 310.0 204.2043 12.0 209.029404 999.0 231.010803 25.0 242.372192 13.0 310.969086 17.0 328.979095 43.0 367.244598 13.0 390.0914 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324699 PEPMASS=293.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_D12_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324699 SCANS=3160 67.028702 12.0 81.044403 10.0 88.039001 56.0 110.070999 244.0 127.050003 15.0 154.061096 478.0 161.082108 19.0 163.097794 58.0 181.108704 39.0 207.088303 17.0 225.098999 999.0 247.081406 11.0 293.179413 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324700 PEPMASS=435.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 256.0941 Da; putative annotation: N/A; putative formula: C6H17N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:6722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324700 SCANS=3161 59.013199 699.0 60.284599 88.0 62.380199 105.0 71.013298 549.0 80.650497 89.0 85.029198 137.0 89.024002 999.0 91.433601 91.0 99.008499 134.0 101.0243 404.0 103.260803 97.0 113.0243 334.0 119.034897 545.0 123.008499 129.0 145.0298 176.0 158.908005 110.0 165.055801 345.0 169.014206 280.0 177.056107 116.0 179.056198 248.0 193.927795 99.0 194.058197 133.0 195.065994 196.0 197.881699 98.0 209.081894 461.0 217.014496 261.0 239.805893 123.0 275.019897 216.0 343.044312 109.0 347.290405 121.0 366.784698 108.0 414.321686 111.0 418.203796 110.0 425.995605 157.0 428.416595 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324701 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 178.0845 Da; putative annotation: N/A; putative formula: C7H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324701 SCANS=3162 57.033401 79.0 59.0126 133.0 62.166801 17.0 63.2827 18.0 68.996902 16.0 71.012604 205.0 72.991898 35.0 73.028297 46.0 75.007599 605.0 83.012604 43.0 84.232597 16.0 85.028297 999.0 86.762802 19.0 87.007599 143.0 89.023102 29.0 93.600098 14.0 95.012604 76.0 99.007599 217.0 101.0233 94.0 108.985901 16.0 112.015503 45.0 113.0233 587.0 115.002701 41.0 117.017899 25.0 127.039001 24.0 129.018204 58.0 133.203003 17.0 141.567093 16.0 157.013306 37.0 159.474304 18.0 163.873901 18.0 175.023895 38.0 177.076294 222.0 216.158493 229.0 216.171799 105.0 266.580597 19.0 335.099304 24.0 345.556213 16.0 353.1091 852.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324702 PEPMASS=929.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 466.1106 Da; putative annotation: N/A; putative formula: C34H14N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324702 SCANS=3163 83.013496 10.0 107.013901 26.0 108.021797 12.0 109.029198 15.0 121.029404 19.0 125.024399 39.0 148.016495 10.0 151.003601 138.0 163.003601 29.0 178.998398 55.0 211.040497 10.0 226.027893 15.0 227.035202 28.0 243.029694 102.0 245.045593 14.0 254.022507 30.0 255.0298 315.0 271.024689 663.0 272.030212 30.0 273.037201 12.0 283.024109 14.0 299.020508 11.0 300.027496 693.0 301.035187 181.0 303.05069 53.0 463.088196 999.0 464.09201 24.0 465.097412 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324703 PEPMASS=934.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 633.0718 Da; putative annotation: N/A; putative formula: C26H23N3O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324703 SCANS=3164 145.029495 18.0 157.029495 12.0 173.024399 26.0 185.024399 32.0 189.019302 13.0 191.035004 10.0 199.003693 11.0 200.011505 12.0 201.019302 46.0 203.035004 17.0 214.998596 15.0 217.014206 17.0 226.998703 24.0 228.006393 10.0 229.014206 88.0 230.9935 35.0 231.0298 18.0 242.9935 16.0 245.009094 37.0 247.024796 16.0 257.009186 62.0 258.016602 10.0 258.988495 10.0 270.988495 32.0 273.004211 20.0 274.01181 11.0 275.019806 72.0 283.996307 41.0 286.983398 69.0 298.9841 26.0 299.992096 77.0 300.998688 999.0 302.002014 30.0 314.978485 94.0 315.986115 53.0 316.993713 20.0 469.005402 10.0 613.047607 11.0 631.058411 20.0 633.073608 109.0 897.043091 26.0 915.053528 16.0 933.064087 41.0 934.072021 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324704 PEPMASS=389.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 210.1418 Da; putative annotation: N/A; putative formula: C16H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H9:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324704 SCANS=3165 50.130699 57.0 59.010601 81.0 59.013199 762.0 62.081699 63.0 67.742104 59.0 71.013298 481.0 71.685501 63.0 79.613899 59.0 83.045502 67.0 83.049599 317.0 89.024101 999.0 101.0242 410.0 101.060898 58.0 113.024498 287.0 119.027199 95.0 119.034798 418.0 122.436897 62.0 123.045197 116.0 125.097198 315.0 131.035004 97.0 137.097 77.0 143.034607 80.0 145.050797 476.0 150.031601 81.0 165.055603 337.0 171.102997 148.0 178.028 111.0 179.056 202.0 187.097595 546.0 193.050095 385.0 195.066193 586.0 198.818298 68.0 261.133606 235.0 389.13089 122.0 389.181305 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324705 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of phloretin CollisionEnergy:102040 (delta mass: 351.9232 Da; putative annotation: N/A; putative formula: C6H8O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324705 SCANS=3166 59.012402 11.0 71.012901 31.0 81.034302 69.0 83.013397 27.0 89.024101 82.0 93.0345 38.0 101.0252 26.0 103.0028 17.0 113.024399 12.0 119.0495 86.0 123.045097 251.0 125.024399 156.0 134.036499 13.0 135.044693 19.0 145.029099 24.0 148.052704 18.0 149.025208 16.0 151.002502 14.0 161.021393 10.0 163.039505 17.0 167.035294 925.0 168.038498 48.0 173.060898 22.0 175.040894 18.0 179.035706 74.0 189.054596 11.0 191.047394 11.0 191.057495 14.0 191.068497 10.0 193.049606 35.0 235.061295 32.0 273.078308 999.0 274.081787 125.0 275.084595 12.0 435.131104 62.0 436.134705 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324706 PEPMASS=614.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 402.0812 Da; putative annotation: N/A; putative formula: C17H14N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324706 SCANS=3167 79.956703 58.0 80.964699 82.0 132.045502 21.0 178.051102 37.0 212.002304 999.0 213.005096 32.0 413.04071 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324707 PEPMASS=307.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA025761 Dinoseb|2,4-dinitro-6-sec-butyl-phenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324707 SCANS=3168 50.110901 17.0 53.880699 16.0 54.677799 18.0 55.931198 19.0 63.584099 16.0 69.098 18.0 78.189796 19.0 84.8311 17.0 95.111198 20.0 134.024307 21.0 151.0392 18.0 151.076096 110.0 164.035507 33.0 164.047394 27.0 176.035202 101.0 177.043106 36.0 178.050903 69.0 179.071198 85.0 180.030304 45.0 192.066498 306.0 193.025299 862.0 194.045593 999.0 207.041 173.0 208.061096 47.0 209.019897 64.0 209.069199 39.0 210.028305 33.0 210.520996 36.0 221.056702 44.0 222.064606 100.0 239.0672 556.0 242.018005 29.0 264.144897 19.0 267.388489 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324708 PEPMASS=397.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 248.1048 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324708 SCANS=3169 52.181801 37.0 55.1786 38.0 55.253601 39.0 55.623001 41.0 56.0578 36.0 57.421398 43.0 59.013 613.0 59.014301 53.0 70.378998 41.0 71.0131 348.0 71.948799 42.0 76.737801 45.0 77.223 41.0 81.131104 41.0 85.689102 38.0 86.078598 39.0 87.4897 37.0 88.275803 39.0 89.023903 999.0 89.026398 54.0 89.637497 43.0 90.914597 42.0 95.050003 46.0 100.299698 44.0 101.0242 80.0 109.029099 43.0 113.024498 121.0 125.0243 101.0 131.035095 136.0 145.932404 47.0 149.045197 289.0 169.014297 150.0 189.019302 64.0 190.401001 43.0 203.035095 54.0 225.044693 44.0 279.679596 56.0 329.139587 244.0 330.144012 63.0 343.315002 63.0 347.241394 49.0 353.050293 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324709 PEPMASS=596.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 60.0594 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:28M.N10:scan:16356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324709 SCANS=3170 59.013302 397.0 237.222198 474.0 237.231598 61.0 254.247604 236.0 254.250793 198.0 255.229599 186.0 255.234497 155.0 255.239304 59.0 255.250702 30.0 263.238007 234.0 266.246307 31.0 266.251312 31.0 268.259613 29.0 268.264587 47.0 280.262909 841.0 280.281708 47.0 280.319305 27.0 281.26651 48.0 281.271606 38.0 296.257904 161.0 296.264893 66.0 488.475586 62.0 488.482391 104.0 488.493713 39.0 504.473602 115.0 504.47821 113.0 504.484985 93.0 504.489594 52.0 506.485413 87.0 506.49231 187.0 506.513 32.0 536.505188 999.0 536.526428 46.0 537.505371 87.0 537.51947 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324710 PEPMASS=443.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 117.0793 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D90_NEG:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324710 SCANS=3171 71.013298 34.0 75.008202 43.0 85.0289 265.0 87.008202 33.0 95.013298 160.0 99.008102 91.0 103.002998 31.0 113.023697 748.0 115.002998 21.0 117.018501 42.0 129.018799 16.0 150.055206 422.0 157.013397 16.0 175.023895 200.0 326.0867 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324711 PEPMASS=1047.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 868.5216 Da; putative annotation: N/A; putative formula: C41H68N14O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324711 SCANS=3172 54.440102 94.0 56.1021 97.0 57.523602 101.0 57.995602 98.0 59.013302 620.0 71.013397 621.0 74.340897 99.0 89.0242 999.0 100.452003 121.0 101.024399 540.0 105.607597 110.0 113.024498 248.0 119.035004 273.0 119.535004 122.0 125.0243 167.0 131.035095 169.0 133.178802 122.0 135.233398 113.0 143.035004 159.0 161.045502 137.0 171.1026 234.0 174.376297 106.0 179.055893 201.0 185.843002 118.0 211.133804 225.0 237.800095 115.0 293.212402 477.0 295.934692 108.0 327.21701 915.0 328.222107 165.0 335.317413 111.0 344.325714 113.0 404.513 126.0 411.149689 132.0 456.009613 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324712 PEPMASS=303.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:6341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324712 SCANS=3173 59.013699 14.0 78.959099 11.0 79.957497 14.0 81.034698 49.0 83.0504 999.0 85.0177 15.0 96.960197 43.0 127.040199 77.0 135.006699 13.0 145.050797 88.0 178.992905 30.0 181.1604 18.0 198.998993 58.0 215.9776 21.0 219.005295 17.0 225.149796 10.0 239.012207 13.0 257.175995 262.0 259.170807 11.0 303.072113 12.0 303.126495 11.0 303.160004 19.0 303.196503 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324713 PEPMASS=554.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 192.0343 Da; putative annotation: N/A; putative formula: C10H9O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324713 SCANS=3174 78.960701 23.0 129.018204 26.0 143.050201 18.0 191.025604 26.0 211.004501 60.0 362.058685 999.0 554.249817 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324714 PEPMASS=449.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 126.011 Da; putative annotation: N/A; putative formula: C2H2N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324714 SCANS=3175 78.956802 34.0 96.966797 38.0 124.990196 127.0 138.980103 27.0 211.000793 50.0 280.017914 64.0 300.895905 53.0 323.028107 999.0 449.13269 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324715 PEPMASS=435.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 176.0488 Da; putative annotation: N/A; putative formula: C11H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324715 SCANS=3176 78.956497 142.0 96.968597 571.0 114.018997 85.0 138.975998 94.0 168.9888 104.0 174.039795 333.0 175.043793 386.0 259.019592 999.0 260.026794 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324716 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Quinic acid (delta mass: 148.0366 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324716 SCANS=3177 59.013199 23.0 71.013397 18.0 85.029099 23.0 87.008499 10.0 89.024101 35.0 93.034302 10.0 101.0243 25.0 113.024399 15.0 149.045395 106.0 173.045395 14.0 191.037003 10.0 191.056 999.0 192.059402 79.0 235.024704 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324717 PEPMASS=349.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324717 SCANS=3178 50.581001 17.0 54.440899 19.0 55.3615 18.0 58.030701 17.0 62.877499 20.0 78.278702 22.0 95.333298 19.0 105.963501 22.0 107.674896 20.0 109.5513 20.0 112.051201 20.0 119.013901 36.0 119.724998 20.0 119.886002 21.0 122.027603 24.0 126.780701 23.0 135.008896 55.0 143.786102 26.0 147.008804 434.0 148.012405 27.0 149.060806 977.0 149.066895 29.0 150.064301 86.0 163.003693 184.0 163.076401 120.0 190.027206 47.0 200.599503 22.0 206.022202 41.0 207.102402 36.0 218.022293 84.0 219.0271 25.0 235.650604 25.0 245.009003 57.0 246.014008 22.0 260.924713 29.0 277.035614 69.0 288.998505 31.0 290.006805 999.0 290.023285 38.0 291.010101 157.0 305.030304 74.0 313.144501 450.0 314.148102 68.0 349.186707 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324718 PEPMASS=731.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biotin (delta mass: 488.177 Da; putative annotation: N/A; putative formula: C28H28N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_10:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324718 SCANS=3179 54.130901 18.0 70.016296 16.0 74.005699 10.0 122.0961 16.0 156.084702 22.0 165.1026 11.0 166.086502 73.0 199.091202 22.0 200.074799 111.0 209.093201 12.0 243.062393 18.0 243.080704 999.0 243.106705 18.0 273.202393 10.0 418.115692 10.0 476.231689 10.0 487.169403 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324719 PEPMASS=463.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0732 Da; putative annotation: N/A; putative formula: C14H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_6:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324719 SCANS=3180 51.9697 19.0 52.693802 22.0 59.010101 505.0 59.3302 20.0 71.009598 291.0 87.004097 40.0 89.019501 566.0 101.019302 273.0 110.055397 25.0 113.018799 134.0 119.029198 282.0 143.028503 91.0 153.049194 307.0 161.038803 104.0 179.048294 999.0 225.053101 227.0 255.149399 32.0 300.484314 27.0 307.148285 26.0 463.126709 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324720 PEPMASS=528.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 316.9903 Da; putative annotation: N/A; putative formula: C9H11N5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:5108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324720 SCANS=3181 79.955803 62.0 80.963501 85.0 132.043594 13.0 142.937607 13.0 145.012405 12.0 172.022797 10.0 212.000305 999.0 213.003296 36.0 273.975708 24.0 446.990387 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324721 PEPMASS=431.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 164.0029 Da; putative annotation: N/A; putative formula: C8H5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:3435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324721 SCANS=3182 59.012299 21.0 135.029404 606.0 136.033905 85.0 137.035095 33.0 157.011597 34.0 207.911102 19.0 220.041901 15.0 239.014404 38.0 267.071289 999.0 268.073395 23.0 298.951813 42.0 349.073212 141.0 371.054901 13.0 431.126709 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324722 PEPMASS=747.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid (delta mass: 374.2081 Da; putative annotation: N/A; putative formula: C19H22N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_RC5_01_3163:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324722 SCANS=3183 120.057404 17.0 123.080498 14.0 141.091507 25.0 152.047897 16.0 175.112595 71.0 187.113495 35.0 219.103302 13.0 231.103302 36.0 329.214691 34.0 373.202789 999.0 374.207489 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324723 PEPMASS=777.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Roquefortine C (delta mass: 389.1871 Da; putative annotation: N/A; putative formula: C18H31NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3118:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324723 SCANS=3184 107.052299 14.0 123.017601 62.0 147.041595 14.0 149.023605 23.0 150.028198 27.0 161.042801 14.0 167.053207 20.0 177.055405 21.0 180.011307 23.0 183.047897 15.0 189.040894 121.0 190.023605 20.0 190.048798 354.0 191.055496 91.0 191.846603 16.0 192.067093 43.0 203.059097 28.0 204.031006 29.0 205.680298 15.0 207.061096 48.0 237.218597 27.0 246.078094 12.0 262.0784 18.0 318.101715 15.0 350.401886 13.0 350.539795 11.0 359.153015 21.0 387.558685 17.0 388.178589 999.0 389.181213 193.0 390.182312 33.0 391.182709 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324724 PEPMASS=1031.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Dicaffeoylquinic acid (delta mass: 516.1454 Da; putative annotation: N/A; putative formula: C26H28O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3146:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324724 SCANS=3185 135.044693 15.0 179.034607 47.0 191.053894 19.0 335.079895 13.0 353.087494 999.0 354.091888 73.0 515.120605 986.0 516.125671 81.0 1031.255127 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324725 PEPMASS=272.884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 79.8335 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324725 SCANS=3186 79.955902 30.0 96.958801 60.0 116.927299 249.0 134.036102 461.0 137.023193 84.0 139.039505 26.0 149.059799 271.0 150.031403 12.0 178.026306 575.0 193.049896 999.0 272.883606 25.0 273.008392 54.0 273.170898 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324726 PEPMASS=605.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 303.1226 Da; putative annotation: N/A; putative formula: C16H21N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324726 SCANS=3187 127.0513 22.0 145.061798 571.0 145.071396 11.0 156.045502 47.0 258.123505 26.0 284.104614 45.0 302.114807 999.0 605.245422 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324727 PEPMASS=216.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Protocatechuic aldehyde - 40.0 eV (delta mass: 79.9558 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324727 SCANS=3188 81.036003 42.0 91.025299 50.0 92.026901 25.0 93.033897 25.0 108.022903 96.0 109.0289 21.0 119.017998 22.0 119.049103 68.0 134.036499 19.0 135.043701 96.0 136.017197 259.0 137.024597 999.0 163.037292 38.0 199.098999 28.0 217.106796 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324728 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroferulic acid (delta mass: 196.0719 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:5215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324728 SCANS=3189 119.050598 30.0 121.030701 95.0 123.046204 11.0 135.046204 97.0 136.054306 315.0 151.075897 16.0 177.055496 12.0 194.445206 14.0 195.066895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324729 PEPMASS=329.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324729 SCANS=3190 59.0135 47.0 71.013702 32.0 72.992996 72.0 73.029297 16.0 89.024399 65.0 92.0625 13.0 92.927597 19.0 101.0243 26.0 102.956703 18.0 102.997498 11.0 103.003502 58.0 113.024399 102.0 131.034897 66.0 133.014603 18.0 140.980698 14.0 154.996307 19.0 157.014496 14.0 163.024994 13.0 175.024796 27.0 178.994095 14.0 192.973099 113.0 193.035294 999.0 261.024292 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324730 PEPMASS=570.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 67.7322 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324730 SCANS=3191 58.989799 21.0 59.013802 416.0 59.015499 20.0 71.014 340.0 73.029602 50.0 87.009003 171.0 88.980202 31.0 89.024597 846.0 89.067802 25.0 91.939301 18.0 95.014099 21.0 97.029404 18.0 101.024597 389.0 101.028099 27.0 112.985802 241.0 113.024597 253.0 119.035202 183.0 125.024498 35.0 127.001404 28.0 128.045303 18.0 131.035202 61.0 139.001602 20.0 143.035202 143.0 149.045807 35.0 153.016998 88.0 156.030197 17.0 160.852203 17.0 161.045898 177.0 162.968399 57.0 165.017105 50.0 178.929703 25.0 179.056503 999.0 179.179901 22.0 179.187607 20.0 214.808807 126.0 221.067001 479.0 243.048798 261.0 252.936996 69.0 263.078796 20.0 273.059601 47.0 281.088196 26.0 298.94339 23.0 303.071014 25.0 320.92511 46.0 323.100006 36.0 341.109802 34.0 388.914215 17.0 503.121796 30.0 503.162415 472.0 525.142578 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324731 PEPMASS=635.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 329.1604 Da; putative annotation: N/A; putative formula: C23H23NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324731 SCANS=3192 126.091003 24.0 130.085999 82.0 147.080307 21.0 149.095901 999.0 151.111298 13.0 177.091003 31.0 260.165497 10.0 262.181 106.0 306.17099 956.0 307.174011 12.0 635.331177 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324732 PEPMASS=546.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 367.1416 Da; putative annotation: N/A; putative formula: C13H25N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324732 SCANS=3193 59.0131 554.0 60.4771 147.0 60.5896 153.0 64.692299 157.0 69.359398 164.0 71.013199 470.0 82.517197 173.0 87.008598 199.0 89.024101 999.0 100.976303 181.0 101.024002 305.0 113.024597 316.0 119.035004 451.0 128.725403 187.0 150.813004 216.0 179.056107 397.0 189.092697 661.0 227.686401 192.0 253.973999 196.0 268.224213 225.0 295.134613 767.0 376.663086 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324733 PEPMASS=550.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 375.0314 Da; putative annotation: N/A; putative formula: C19H9N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_159NEG:scan:5175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324733 SCANS=3194 71.014198 53.0 72.993401 54.0 85.029999 285.0 89.024803 26.0 95.014397 136.0 99.009201 10.0 101.025002 18.0 103.004097 14.0 113.025101 999.0 115.004402 66.0 129.019897 16.0 131.035904 26.0 133.015198 79.0 150.039398 60.0 152.028198 63.0 157.015198 32.0 175.026001 540.0 193.036697 29.0 262.048401 174.0 482.071899 365.0 550.06012 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324734 PEPMASS=593.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Farrerol (delta mass: 294.0962 Da; putative annotation: N/A; putative formula: C22H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324734 SCANS=3195 56.571098 15.0 56.968498 14.0 68.150101 20.0 71.012398 19.0 78.847702 17.0 90.983101 17.0 93.033096 31.0 114.771599 17.0 119.048698 96.0 124.936302 18.0 125.024002 23.0 132.964798 16.0 135.0439 58.0 153.057098 22.0 174.955002 70.0 179.008301 22.0 179.034302 291.0 197.044907 22.0 205.050003 32.0 246.913101 25.0 252.915207 33.0 257.006805 18.0 299.092499 999.0 314.043213 23.0 325.367889 19.0 593.188477 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324735 PEPMASS=915.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RHAMNOSE (delta mass: 752.3986 Da; putative annotation: N/A; putative formula: C39H60O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324735 SCANS=3196 51.058399 23.0 52.355 24.0 59.012402 999.0 60.985699 27.0 71.012299 118.0 73.028 77.0 85.028099 82.0 87.007401 62.0 89.023102 169.0 99.454201 30.0 101.023003 334.0 103.038597 131.0 112.984299 131.0 113.023102 36.0 113.434898 35.0 115.038803 57.0 119.033997 80.0 125.023003 93.0 127.038696 114.0 131.033905 46.0 143.033798 118.0 145.049606 103.0 145.188293 33.0 163.059998 315.0 173.061005 29.0 205.070801 225.0 219.791306 32.0 247.082199 57.0 463.617889 37.0 497.321503 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324736 PEPMASS=441.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:2422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324736 SCANS=3197 83.048698 19.0 120.056602 31.0 123.080002 90.0 141.090805 49.0 146.960297 16.0 174.955002 87.0 175.111801 176.0 187.112 104.0 219.103195 29.0 231.1017 63.0 304.913208 34.0 311.201202 25.0 329.212311 63.0 373.201904 999.0 395.181702 10.0 413.191315 11.0 441.189514 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324737 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324737 SCANS=3198 55.017399 12.0 57.033199 16.0 59.012199 480.0 71.012299 372.0 72.991898 15.0 73.028 59.0 83.012398 39.0 85.028 93.0 87.0075 19.0 89.022903 363.0 95.012299 36.0 99.007599 22.0 101.023003 422.0 106.040901 15.0 113.023003 183.0 119.033699 151.0 121.064499 29.0 131.0336 17.0 143.0336 13.0 147.080399 62.0 149.047104 11.0 149.059601 163.0 152.010696 10.0 161.024002 13.0 161.044205 10.0 163.075699 22.0 179.056503 11.0 297.148895 107.0 315.051788 15.0 315.160187 999.0 477.101715 19.0 477.212708 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324738 PEPMASS=825.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 424.1415 Da; putative annotation: N/A; putative formula: C28H25PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324738 SCANS=3199 197.000504 12.0 209.000397 96.0 228.078705 36.0 264.055695 179.0 265.063599 43.0 319.110413 56.0 401.152405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324739 PEPMASS=285.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 72.0904 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324739 SCANS=3200 148.955704 52.0 157.052002 16.0 158.060196 45.0 213.029999 999.0 227.045807 44.0 228.053696 553.0 241.134705 18.0 242.118393 16.0 268.098785 11.0 285.124298 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324740 PEPMASS=760.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 569.2183 Da; putative annotation: N/A; putative formula: C20H35N5O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC7:scan:5597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324740 SCANS=3201 57.032799 21.0 84.019997 14.0 85.027702 374.0 86.031097 58.0 87.031998 12.0 96.958504 12.0 129.017807 35.0 133.012497 16.0 147.028305 32.0 191.018494 281.0 191.035904 13.0 192.021606 65.0 193.022705 28.0 209.029099 999.0 210.032501 243.0 211.033401 65.0 212.037994 15.0 307.122009 29.0 308.124908 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324741 PEPMASS=358.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 269.1115 Da; putative annotation: N/A; putative formula: C12H20N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_cell_14_MSMS:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324741 SCANS=3202 58.005699 70.0 59.011002 52.0 59.013699 999.0 71.013901 466.0 72.008904 241.0 72.992996 80.0 74.024902 737.0 75.504799 43.0 77.0299 39.0 84.726799 46.0 89.024597 327.0 90.8908 79.0 90.895798 85.0 90.901802 42.0 101.0242 89.0 118.051003 423.0 131.035904 46.0 149.045898 49.0 149.177902 51.0 171.274094 42.0 190.389999 44.0 251.310699 46.0 254.451599 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324742 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324742 SCANS=3203 55.017502 45.0 57.0331 81.0 59.012501 571.0 60.000599 29.0 61.182999 32.0 66.0886 31.0 71.012299 349.0 72.9916 69.0 73.027901 46.0 75.007202 226.0 83.0121 45.0 85.028 662.0 87.007301 183.0 89.023003 141.0 91.625504 37.0 95.012299 198.0 99.007202 236.0 111.0075 53.0 113.023003 514.0 115.002197 76.0 117.017799 126.0 119.048798 242.0 121.064499 265.0 129.018097 59.0 135.0439 77.0 150.030899 667.0 165.054703 999.0 167.424698 44.0 175.023895 77.0 179.056305 87.0 199.075806 175.0 199.549103 43.0 219.763504 36.0 243.065506 149.0 261.077515 199.0 289.736603 36.0 341.032104 96.0 341.0867 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324743 PEPMASS=336.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 143.037 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324743 SCANS=3204 51.408798 68.0 53.255299 68.0 59.012501 758.0 69.9673 89.0 71.012497 425.0 72.991699 775.0 73.028 304.0 78.822098 78.0 82.719902 96.0 85.027901 541.0 89.023003 291.0 95.012398 134.0 101.023102 219.0 101.841103 83.0 103.002197 322.0 109.965401 86.0 112.663803 94.0 113.022903 999.0 116.049301 356.0 131.033905 170.0 161.022903 108.0 193.034897 545.0 302.510986 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324744 PEPMASS=897.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 472.1781 Da; putative annotation: N/A; putative formula: C23H28N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8201:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324744 SCANS=3205 71.014999 23.0 83.011902 14.0 87.007202 23.0 89.022102 10.0 101.0242 42.0 101.060097 917.0 113.027901 53.0 119.037102 20.0 124.042702 16.0 125.024399 28.0 143.035995 101.0 161.042297 40.0 164.006393 20.0 167.027802 16.0 179.054901 73.0 206.835907 10.0 215.066498 12.0 246.973297 10.0 323.098907 878.0 324.098114 36.0 341.118805 27.0 425.16571 999.0 426.169189 60.0 471.173706 214.0 472.180603 15.0 895.302002 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324745 PEPMASS=764.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 560.1758 Da; putative annotation: N/A; putative formula: C26H40O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8218:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324745 SCANS=3206 139.0392 13.0 141.072601 15.0 145.054199 125.0 151.039398 21.0 153.058701 17.0 157.704193 16.0 158.075806 19.0 159.736603 14.0 160.076706 999.0 161.077499 31.0 162.057495 18.0 163.038498 18.0 163.078003 13.0 173.028595 19.0 174.964706 17.0 177.041901 16.0 178.089005 171.0 187.054901 20.0 198.082199 16.0 203.085297 22.0 204.068405 646.0 217.054596 88.0 221.486694 13.0 222.073593 16.0 231.047806 20.0 231.062103 20.0 240.966797 22.0 241.010895 18.0 244.928299 18.0 255.069702 26.0 259.058899 21.0 273.075287 17.0 277.078796 17.0 291.0849 21.0 303.09021 13.0 350.001587 14.0 351.103485 30.0 369.119598 29.0 393.123505 21.0 406.992889 24.0 417.242706 16.0 418.008087 13.0 420.133606 13.0 453.136414 27.0 454.976105 23.0 492.935699 13.0 528.864807 15.0 658.228577 14.0 718.252014 110.0 719.226318 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324746 PEPMASS=257.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324746 SCANS=3207 72.008598 58.0 89.035301 395.0 115.014801 60.0 132.041397 999.0 156.023102 22.0 158.020798 12.0 175.047104 419.0 197.017807 17.0 257.045288 151.0 257.115204 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324747 PEPMASS=477.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 298.0637 Da; putative annotation: N/A; putative formula: C13H10N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:4244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324747 SCANS=3208 58.005199 42.0 59.013199 307.0 67.453796 29.0 69.8741 31.0 71.013397 533.0 72.9925 73.0 78.649803 32.0 85.028999 96.0 89.0242 527.0 95.0131 57.0 101.0243 266.0 113.024597 167.0 119.035103 185.0 151.004105 36.0 151.061401 246.0 161.045105 54.0 173.042099 41.0 179.056305 297.0 301.034393 155.0 313.113892 999.0 335.095612 263.0 417.099213 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324748 PEPMASS=361.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 196.0563 Da; putative annotation: N/A; putative formula: C10H12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324748 SCANS=3209 68.997597 22.0 72.994499 38.0 91.054298 11.0 103.054604 116.0 112.983902 25.0 119.049896 101.0 120.053299 49.0 138.0298 28.0 147.045105 601.0 165.055206 999.0 207.027298 26.0 239.149399 14.0 257.161285 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324749 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-tryptophan (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S6p:scan:3167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324749 SCANS=3210 58.0284 34.0 59.012299 21.0 70.028297 55.0 74.023201 223.0 85.027901 22.0 98.0233 41.0 116.033997 104.0 116.049004 54.0 142.065094 15.0 159.092194 15.0 201.102203 27.0 203.081894 408.0 204.0849 18.0 244.9617 13.0 245.093002 999.0 245.209793 15.0 246.096207 48.0 289.165985 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324750 PEPMASS=447.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324750 SCANS=3211 59.7047 31.0 60.0466 27.0 66.721703 32.0 75.8293 29.0 78.2883 30.0 79.955902 97.0 87.1679 32.0 96.9589 53.0 134.036102 314.0 137.730194 34.0 143.770798 32.0 149.059906 999.0 150.062195 40.0 158.036804 105.0 173.060196 548.0 174.955704 134.0 175.040207 68.0 217.0504 656.0 266.995697 105.0 281.010712 67.0 305.301086 36.0 367.116302 231.0 447.236908 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324751 PEPMASS=768.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 679.5745 Da; putative annotation: N/A; putative formula: C41H77NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:11382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324751 SCANS=3212 55.017601 14.0 57.033298 19.0 58.0047 33.0 59.012501 999.0 65.394897 20.0 67.395897 10.0 71.012497 522.0 72.991699 55.0 73.028099 13.0 83.012604 28.0 84.0205 12.0 85.028198 87.0 85.402702 19.0 87.0075 28.0 89.023102 340.0 95.012497 40.0 96.781403 16.0 101.023102 267.0 113.023003 156.0 119.033501 185.0 131.033798 23.0 143.033295 38.0 149.044296 11.0 161.044098 31.0 179.054794 69.0 278.24939 18.0 281.285187 92.0 309.27829 16.0 327.290802 43.0 352.320496 34.0 588.536316 422.0 589.539612 15.0 606.546814 174.0 768.599426 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324752 PEPMASS=430.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 89.0707 Da; putative annotation: N/A; putative formula: CH7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:4689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324752 SCANS=3213 58.005299 23.0 59.010399 10.0 59.013199 175.0 71.013397 244.0 72.016701 22.0 72.992699 47.0 85.029099 42.0 87.008499 999.0 88.003601 23.0 88.011902 260.0 88.040199 62.0 89.0242 268.0 90.027802 21.0 95.013802 24.0 99.045303 20.0 101.024498 102.0 102.027802 12.0 113.024399 72.0 119.035004 89.0 120.0383 17.0 143.035507 16.0 144.038193 10.0 161.045502 21.0 161.133606 17.0 162.136597 20.0 179.056396 83.0 205.123306 57.0 206.126801 104.0 249.113297 55.0 250.116699 137.0 250.140793 14.0 341.108887 339.0 342.113007 40.0 430.179413 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324753 PEPMASS=612.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 433.1737 Da; putative annotation: N/A; putative formula: C22H27NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D11:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324753 SCANS=3214 53.017399 33.0 54.606998 29.0 59.013199 542.0 61.940201 35.0 61.987598 99.0 68.5028 28.0 71.013298 389.0 77.401001 30.0 85.028999 34.0 86.970299 31.0 89.0242 999.0 101.024399 311.0 108.809303 39.0 113.024597 255.0 119.035301 322.0 122.208702 35.0 131.035004 42.0 140.292999 40.0 143.035202 102.0 149.045395 39.0 161.045303 56.0 162.243607 38.0 179.056503 221.0 195.065903 45.0 231.128403 40.0 320.434204 40.0 324.490204 36.0 439.744904 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324754 PEPMASS=355.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 162.0599 Da; putative annotation: N/A; putative formula: C10H11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060101:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324754 SCANS=3215 131.496704 12.0 134.037399 27.0 149.060898 15.0 175.039993 96.0 178.027298 14.0 193.050705 999.0 217.050598 131.0 235.061096 25.0 265.071686 10.0 295.082306 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324755 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-08-ESIneg_01_30831:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324755 SCANS=3216 104.050598 448.0 130.212097 141.0 130.349106 275.0 131.039093 442.0 131.107101 166.0 132.045502 999.0 132.135605 134.0 132.485306 147.0 133.044693 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324756 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324756 SCANS=3217 71.014603 653.0 73.029297 413.0 83.005203 133.0 85.031502 340.0 87.005402 127.0 89.022903 733.0 89.062897 93.0 101.024498 333.0 107.049896 186.0 109.137299 107.0 112.969902 153.0 113.024498 246.0 113.188797 380.0 119.036499 273.0 119.128304 233.0 119.2481 226.0 119.470001 293.0 137.018906 213.0 137.275696 147.0 138.029495 266.0 179.035294 999.0 179.056595 233.0 180.201904 100.0 299.077209 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324757 PEPMASS=249.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324757 SCANS=3218 72.992897 112.0 75.836403 24.0 100.399002 27.0 100.933296 77.0 119.050201 275.0 121.029503 150.0 121.038399 28.0 135.045197 435.0 141.975906 35.0 163.040298 543.0 180.913498 35.0 181.051102 999.0 203.017197 36.0 203.035599 59.0 221.031006 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324758 PEPMASS=449.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 143.9006 Da; putative annotation: N/A; putative formula: O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324758 SCANS=3219 51.608398 16.0 52.262001 15.0 64.581596 17.0 68.455299 15.0 68.517303 60.0 69.0467 15.0 72.864304 15.0 75.184898 14.0 101.005699 15.0 109.294701 16.0 114.066803 14.0 128.033905 78.0 143.0448 120.0 144.908493 202.0 146.045303 21.0 160.0065 90.0 169.0616 18.0 171.682098 18.0 177.033096 32.0 179.045105 105.0 203.049606 21.0 210.087708 31.0 254.078201 154.0 272.088715 247.0 287.096588 18.0 288.065613 96.0 291.965088 20.0 293.106415 18.0 304.059906 75.0 306.076294 999.0 332.278015 15.0 364.5354 16.0 370.01889 21.0 386.033386 21.0 418.692902 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324759 PEPMASS=786.708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 617.6571 Da; putative annotation: N/A; putative formula: C41H83N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P54:scan:16898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324759 SCANS=3220 151.037292 966.0 232.021393 83.0 329.811615 83.0 453.377289 83.0 455.321411 429.0 484.017792 83.0 537.773315 83.0 613.441406 83.0 613.614624 83.0 739.687378 479.0 740.6427 239.0 740.672974 603.0 740.69458 421.0 740.69458 528.0 740.698975 751.0 740.698975 999.0 740.703308 182.0 740.707581 446.0 740.737915 272.0 741.590088 372.0 741.66803 347.0 741.685303 561.0 741.689575 512.0 741.711304 553.0 742.40387 215.0 742.815186 586.0 786.678711 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324760 PEPMASS=736.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 557.4308 Da; putative annotation: N/A; putative formula: C32H55N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324760 SCANS=3221 59.012402 844.0 61.987202 120.0 63.815399 123.0 68.743599 145.0 71.012398 471.0 78.957298 144.0 79.964302 135.0 83.011703 137.0 84.716103 153.0 86.665901 163.0 89.0149 156.0 89.022797 999.0 89.812401 131.0 101.022797 500.0 113.023102 178.0 115.511299 155.0 119.0336 258.0 179.054504 255.0 223.130096 152.0 225.825104 153.0 309.317108 182.0 333.005402 162.0 373.839294 163.0 410.362915 758.0 465.185913 164.0 475.605988 150.0 528.454773 167.0 560.025024 190.0 690.479919 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324761 PEPMASS=230.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC3_1:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324761 SCANS=3222 65.039497 16.0 77.039803 10.0 79.055496 27.0 79.957603 127.0 80.9655 30.0 81.035004 13.0 93.0354 111.0 95.051003 83.0 95.953102 63.0 96.961098 12.0 106.043503 57.0 107.051498 720.0 108.022797 18.0 121.030701 18.0 123.046501 102.0 151.041199 999.0 187.007904 24.0 230.997299 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324762 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 167.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S063:scan:9904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324762 SCANS=3223 107.013901 11.0 113.0252 66.0 121.0662 46.0 134.040695 60.0 134.059097 30.0 144.045395 37.0 163.037094 125.0 167.036804 67.0 177.014206 28.0 178.048904 999.0 179.053299 125.0 179.971893 28.0 182.051407 70.0 259.059601 50.0 339.021393 134.0 339.070404 321.0 340.121307 38.0 341.091309 57.0 341.121307 19.0 343.060211 19.0 343.071991 124.0 343.109711 380.0 344.060486 96.0 344.10379 77.0 344.119507 19.0 345.040009 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324763 PEPMASS=771.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 580.1444 Da; putative annotation: N/A; putative formula: C28H36O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC3:scan:5528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324763 SCANS=3224 57.0331 55.0 59.012299 21.0 71.012299 16.0 72.9916 11.0 78.957298 18.0 83.0121 15.0 84.020103 38.0 85.022598 26.0 85.028 999.0 92.108101 19.0 103.002098 10.0 115.002296 14.0 129.018295 110.0 133.012894 15.0 134.035995 14.0 147.028503 120.0 173.008804 24.0 177.122406 12.0 191.018799 518.0 193.049896 16.0 209.009598 21.0 209.029602 482.0 210.3237 12.0 223.044998 22.0 283.570801 11.0 300.027496 19.0 301.035187 26.0 385.07901 42.0 456.674286 12.0 491.364502 11.0 609.147583 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324764 PEPMASS=179.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 44.8622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_50_3-neg:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324764 SCANS=3225 94.227798 39.0 95.169098 120.0 97.0242 183.0 107.035301 143.0 107.970299 130.0 117.1642 250.0 118.327698 233.0 119.036598 88.0 120.867996 59.0 134.0392 30.0 135.0186 999.0 135.909195 708.0 138.011002 212.0 141.956894 89.0 150.111603 151.0 151.272003 258.0 151.970306 420.0 153.033905 70.0 157.011902 28.0 161.0811 127.0 162.955597 380.0 179.970993 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324765 PEPMASS=501.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 262.0815 Da; putative annotation: N/A; putative formula: C10H10N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324765 SCANS=3226 88.935204 11.0 89.5121 12.0 109.0271 22.0 158.216202 36.0 193.069504 41.0 195.094498 258.0 198.043793 16.0 212.0634 28.0 221.0728 67.0 239.082504 999.0 260.922607 11.0 261.069489 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324766 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 256.1308 Da; putative annotation: N/A; putative formula: C13H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324766 SCANS=3227 58.0047 36.0 59.012501 999.0 61.7957 13.0 62.047699 16.0 69.695198 61.0 71.012497 524.0 71.015503 12.0 72.991798 47.0 73.028198 27.0 83.012497 28.0 85.028099 95.0 87.007202 23.0 89.023102 344.0 95.012398 36.0 96.778099 29.0 101.023102 325.0 108.020897 15.0 109.028099 23.0 113.022903 172.0 119.033401 224.0 121.028099 18.0 124.014297 19.0 131.0336 29.0 143.0336 26.0 146.364807 15.0 149.043503 30.0 161.044693 25.0 163.039307 18.0 165.0905 15.0 177.055099 14.0 179.054504 33.0 188.217499 15.0 197.029694 13.0 209.1194 14.0 211.038803 19.0 227.035004 25.0 228.042496 20.0 243.066299 24.0 257.046906 17.0 260.785706 14.0 271.023804 17.0 275.084686 13.0 315.088287 19.0 328.831512 18.0 345.060303 48.0 345.096802 112.0 345.157715 321.0 345.227814 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324767 PEPMASS=428.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 284.0876 Da; putative annotation: N/A; putative formula: C9H22N2O2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324767 SCANS=3228 55.301899 18.0 57.721802 18.0 58.130001 15.0 59.013302 317.0 61.9879 47.0 75.515503 19.0 77.669701 19.0 78.958702 27.0 84.962502 16.0 92.040199 36.0 92.044899 24.0 99.926003 41.0 100.077003 40.0 114.044403 34.0 116.060204 30.0 126.040901 107.0 129.051697 25.0 131.067902 21.0 144.041306 31.0 144.052994 999.0 145.057007 41.0 150.8936 21.0 189.125198 21.0 193.968796 31.0 216.014801 24.0 229.339096 18.0 257.15799 18.0 257.248993 20.0 296.385406 21.0 351.087494 31.0 379.041199 19.0 390.782196 21.0 408.406189 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324768 PEPMASS=543.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 350.1739 Da; putative annotation: N/A; putative formula: C20H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324768 SCANS=3229 55.018002 105.0 57.033699 155.0 59.010201 40.0 59.013 848.0 61.987499 102.0 68.994698 39.0 68.997902 34.0 69.033798 62.0 71.013199 818.0 72.992401 874.0 73.0289 266.0 75.008102 759.0 79.769402 27.0 83.013397 104.0 85.0242 41.0 85.029099 999.0 87.008301 191.0 89.023903 277.0 92.084099 48.0 95.013496 134.0 96.959702 40.0 97.029099 162.0 99.008301 201.0 101.0243 268.0 103.003601 249.0 112.985703 45.0 113.024498 952.0 115.003799 40.0 117.019402 51.0 125.024399 216.0 129.019394 46.0 131.034805 113.0 131.989594 25.0 133.014297 61.0 157.014603 40.0 161.021194 23.0 175.025101 129.0 193.0354 610.0 217.034897 28.0 235.046005 688.0 236.051697 33.0 265.056885 215.0 272.843506 26.0 295.067108 528.0 319.068787 38.0 337.077087 308.0 338.084686 32.0 525.196899 38.0 543.207825 994.0 543.279419 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324769 PEPMASS=214.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 43.9866 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_17_EMR_04_46_AB_Hilic_neg-EMR_04_46_AB:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324769 SCANS=3230 42.003201 17.0 43.000801 212.0 99.006104 27.0 99.923599 27.0 113.002602 57.0 115.019997 290.0 125.9347 106.0 126.053902 364.0 131.017502 124.0 141.928406 193.0 143.015701 387.0 159.894501 68.0 170.025497 999.0 170.045395 106.0 214.012497 686.0 214.043396 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324770 PEPMASS=346.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 34.9691 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324770 SCANS=3231 83.047302 11.0 83.050003 659.0 84.053299 20.0 93.034401 107.0 109.029503 77.0 121.029503 578.0 122.032997 21.0 125.024498 15.0 169.014206 38.0 183.138794 70.0 184.142395 11.0 189.091904 160.0 190.095398 16.0 205.086899 759.0 206.090103 42.0 211.024796 12.0 217.087097 19.0 232.030502 14.0 311.128693 999.0 312.132202 118.0 324.102814 14.0 337.092499 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324771 PEPMASS=514.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Asparagine (delta mass: 383.1422 Da; putative annotation: N/A; putative formula: C27H17N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324771 SCANS=3232 70.029404 68.0 71.024597 35.0 72.008598 36.0 86.024498 13.0 95.025002 73.0 111.019997 33.0 113.035698 341.0 114.019699 349.0 131.046295 999.0 382.135498 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324772 PEPMASS=329.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-1:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324772 SCANS=3233 54.345299 10.0 59.012501 54.0 59.847301 41.0 71.012299 90.0 81.414299 11.0 85.028198 20.0 89.023003 64.0 90.932098 15.0 101.023102 113.0 103.038902 12.0 119.033501 11.0 131.034393 19.0 133.0495 51.0 138.905594 25.0 146.921906 12.0 148.053101 12.0 151.060104 999.0 151.111801 294.0 177.091293 462.0 179.070496 11.0 195.102005 146.0 201.112503 20.0 211.133698 15.0 249.077103 18.0 288.989105 13.0 329.067596 15.0 329.2341 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324773 PEPMASS=653.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.3353 Da; putative annotation: N/A; putative formula: C30H50S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324773 SCANS=3234 57.033501 100.0 59.012798 960.0 68.994698 90.0 71.012802 607.0 72.992203 154.0 73.028397 69.0 83.049004 44.0 85.028397 146.0 87.007301 113.0 89.0233 999.0 90.026703 43.0 95.049301 52.0 99.007698 57.0 101.023201 455.0 102.027397 52.0 109.028198 72.0 111.044601 41.0 112.984398 91.0 113.0233 325.0 115.038597 48.0 119.033897 476.0 125.023399 46.0 125.096199 55.0 131.033798 56.0 143.033798 102.0 149.044998 49.0 161.044403 131.0 179.055206 204.0 273.148895 80.0 275.129303 86.0 283.263489 539.0 284.267609 97.0 289.145386 160.0 290.148407 45.0 291.159912 106.0 303.282104 76.0 309.174103 116.0 311.168488 105.0 312.171204 48.0 315.199585 68.0 317.212494 67.0 333.207214 65.0 376.982086 46.0 421.975708 49.0 440.974701 59.0 490.976807 68.0 607.383484 190.0 608.387024 121.0 609.361694 49.0 653.438477 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324774 PEPMASS=812.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324774 SCANS=3235 140.011597 14.0 202.078796 28.0 281.24881 999.0 282.251587 12.0 283.264587 307.0 309.281311 20.0 460.283813 12.0 462.298096 16.0 480.309906 84.0 744.554077 605.0 745.556885 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324775 PEPMASS=210.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 41.037 Da; putative annotation: N/A; putative formula: CH3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324775 SCANS=3236 41.001099 116.0 41.996101 977.0 42.850201 100.0 43.014999 100.0 52.017399 100.0 58.028301 349.0 59.012001 100.0 61.796101 100.0 61.986301 620.0 62.719799 100.0 64.0131 100.0 66.031403 116.0 67.003403 116.0 71.015701 100.0 80.010101 100.0 80.965797 100.0 82.0214 100.0 82.717796 100.0 84.045998 100.0 85.034599 100.0 87.0382 116.0 95.021301 116.0 96.013 116.0 96.959999 232.0 98.025803 232.0 107.056396 349.0 108.040199 116.0 111.0186 116.0 113.067001 581.0 121.042702 100.0 122.026497 465.0 122.649803 100.0 123.031502 999.0 124.037399 232.0 124.972099 100.0 125.585602 100.0 126.549698 100.0 136.041397 116.0 138.055206 232.0 139.013 116.0 149.069504 116.0 150.016403 116.0 151.047607 919.0 164.000793 100.0 165.064407 232.0 166.082504 100.0 167.082001 116.0 179.972595 100.0 182.058197 100.0 210.001907 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324776 PEPMASS=554.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 296.2323 Da; putative annotation: N/A; putative formula: C14H28N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Hilic_Neg:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324776 SCANS=3237 105.042999 13.0 112.984901 18.0 127.784401 13.0 135.262695 11.0 144.044495 198.0 157.052002 17.0 159.031601 54.0 170.060104 175.0 172.945999 14.0 173.408005 127.0 212.107697 13.0 214.159103 23.0 235.431305 11.0 240.138 159.0 241.145905 23.0 242.153702 91.0 257.544708 11.0 258.132294 13.0 258.148499 999.0 267.715912 12.0 273.13501 24.0 293.211395 19.0 311.166992 166.0 325.18219 34.0 329.27771 12.0 335.141205 13.0 339.535889 11.0 345.60199 12.0 384.088989 10.0 456.82489 11.0 489.210785 12.0 494.287994 12.0 515.788696 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324777 PEPMASS=661.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 336.2222 Da; putative annotation: N/A; putative formula: C20H33O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097139_n:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324777 SCANS=3238 96.958397 27.0 183.011093 11.0 325.184387 999.0 327.184113 16.0 661.38208 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324778 PEPMASS=653.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 312.3196 Da; putative annotation: N/A; putative formula: C24H40O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098379_n:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324778 SCANS=3239 54.018002 205.0 55.014801 205.0 58.674301 205.0 59.012299 739.0 71.012299 580.0 81.201302 202.0 89.022903 999.0 97.214897 208.0 101.0224 406.0 106.522102 249.0 112.984001 436.0 113.023102 365.0 114.126099 253.0 119.033302 342.0 125.095802 623.0 161.063904 255.0 164.175598 223.0 171.102005 516.0 187.096405 583.0 190.299606 270.0 252.314804 294.0 341.110901 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324779 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324779 SCANS=3240 51.597099 11.0 57.033901 999.0 59.013199 745.0 69.6698 11.0 71.013397 172.0 72.9925 23.0 73.029099 40.0 81.034103 15.0 82.905998 12.0 83.013496 50.0 85.029198 95.0 89.0242 29.0 99.008499 35.0 99.045097 730.0 101.024399 307.0 113.024498 75.0 124.832603 13.0 125.024399 232.0 129.004501 12.0 143.034897 30.0 161.0457 37.0 240.967804 14.0 279.144806 225.0 290.886688 16.0 321.154602 67.0 326.644104 14.0 361.189911 17.0 423.185486 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324780 PEPMASS=729.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100963 Kaempferol-3-Glucoside-3''-Rhamnoside|Kaem-3-Glc-3''-Rha|Kaempferol-3-rungioside|Kaempferol-3-Glucoside-3-Rhamnoside (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324780 SCANS=3241 54.9552 31.0 55.5345 31.0 74.6315 43.0 75.862503 36.0 81.483498 36.0 92.367599 66.0 102.370201 41.0 124.3293 40.0 125.0233 107.0 137.023895 68.0 161.023697 94.0 227.033997 87.0 229.050995 44.0 249.080902 44.0 255.0298 260.0 256.036896 46.0 257.045197 64.0 284.032288 669.0 285.040192 999.0 286.044312 178.0 290.072113 45.0 307.023285 67.0 593.150879 562.0 594.151794 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324781 PEPMASS=325.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 146.0409 Da; putative annotation: N/A; putative formula: C6H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324781 SCANS=3242 55.024799 160.0 57.0355 23.0 57.040298 65.0 57.043701 12.0 59.017899 999.0 59.032799 49.0 59.0425 59.0 59.052299 36.0 60.0187 12.0 71.015503 465.0 72.022598 52.0 73.030701 66.0 73.036102 26.0 79.957199 28.0 83.014198 168.0 85.031403 198.0 89.024803 275.0 95.012497 105.0 97.031097 30.0 99.046097 46.0 101.026802 155.0 111.040398 65.0 113.025703 115.0 115.036903 50.0 119.042397 34.0 124.0065 86.0 163.043503 773.0 164.043396 20.0 164.054306 20.0 195.0457 54.0 223.030502 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324782 PEPMASS=514.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 324.0903 Da; putative annotation: N/A; putative formula: C14H12N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324782 SCANS=3243 128.042694 47.0 144.042099 199.0 146.063507 550.0 172.035507 326.0 190.050598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324783 PEPMASS=336.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly-Ile (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:5957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324783 SCANS=3244 129.100098 37.0 130.0867 236.0 139.0896 18.0 141.106506 26.0 143.117294 198.0 152.071793 11.0 169.096893 81.0 199.179596 13.0 255.374695 20.0 256.205597 436.0 299.227997 16.0 300.191895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324784 PEPMASS=387.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 46.1726 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:17232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324784 SCANS=3245 50.581902 46.0 52.136398 41.0 56.315601 40.0 59.012501 153.0 71.012299 362.0 71.708298 45.0 89.022797 999.0 89.028 93.0 92.217697 81.0 94.985298 48.0 101.022797 455.0 113.022697 284.0 119.033302 576.0 122.540604 49.0 131.033203 103.0 143.033295 124.0 161.043396 203.0 179.053497 651.0 179.169098 50.0 182.841202 56.0 341.104004 974.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324785 PEPMASS=290.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:39:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324785 SCANS=3246 72.6791 19.0 75.782799 19.0 80.260002 20.0 82.030296 44.0 82.454803 16.0 83.076599 19.0 87.673401 18.0 112.041397 27.0 115.1502 23.0 116.072899 29.0 127.088699 96.0 129.821701 19.0 148.792297 20.0 164.081696 30.0 183.112198 514.0 211.548996 20.0 217.951202 22.0 227.103195 999.0 281.500305 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324786 PEPMASS=345.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyisovanillic acid (delta mass: 162.0498 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.HWS2_neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324786 SCANS=3247 89.025299 14.0 95.0149 15.0 96.021896 11.0 121.066597 16.0 123.0065 50.0 124.016197 390.0 125.019302 20.0 137.024796 10.0 138.032196 42.0 138.053497 56.0 139.040298 43.0 153.053101 10.0 166.999405 18.0 168.005402 326.0 168.040695 35.0 169.009201 25.0 180.037796 14.0 182.019196 14.0 182.995407 10.0 183.029007 999.0 183.064896 108.0 184.031998 78.0 184.069794 14.0 185.030106 15.0 300.105896 25.0 301.109589 21.0 305.063293 11.0 345.079315 268.0 345.11499 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324787 PEPMASS=443.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ile (delta mass: 198.052 Da; putative annotation: N/A; putative formula: C3H11N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324787 SCANS=3248 55.912102 25.0 70.002899 25.0 72.6605 29.0 72.9916 35.0 86.962799 31.0 91.800797 36.0 99.924202 47.0 109.015701 40.0 110.022598 28.0 113.034401 162.0 115.9198 48.0 122.017303 27.0 128.034607 28.0 130.086105 999.0 140.070404 121.0 140.106796 52.0 156.102005 51.0 166.0867 75.0 183.113403 168.0 210.076202 194.0 227.102997 587.0 241.931396 32.0 245.113495 51.0 280.997192 42.0 291.2341 29.0 300.325897 35.0 301.625214 29.0 410.998291 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324788 PEPMASS=809.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3242 Da; putative annotation: N/A; putative formula: C47H40N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324788 SCANS=3249 56.634499 14.0 57.0331 32.0 59.0098 25.0 59.012501 228.0 61.668201 14.0 65.422203 15.0 71.012398 242.0 72.991699 937.0 73.028 98.0 75.007202 103.0 85.028099 431.0 86.163101 16.0 87.007401 22.0 89.023003 228.0 91.797096 34.0 91.802902 29.0 95.012497 100.0 99.007301 28.0 101.023003 182.0 103.002296 379.0 113.0149 36.0 113.023003 999.0 113.0289 20.0 113.031097 32.0 123.0439 14.0 129.018005 47.0 129.3582 13.0 130.997406 123.0 131.0336 151.0 133.013397 74.0 135.044006 106.0 137.225906 15.0 149.007904 32.0 157.013 46.0 161.023193 39.0 163.024002 40.0 172.677704 15.0 175.023804 119.0 179.033798 43.0 193.034393 677.0 274.421692 15.0 408.341705 16.0 458.878113 16.0 473.001801 15.0 587.12793 17.0 599.34552 19.0 629.637573 17.0 670.054321 22.0 677.352173 47.0 736.992126 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324789 PEPMASS=671.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.3457 Da; putative annotation: N/A; putative formula: C30H52OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324789 SCANS=3250 59.013901 720.0 71.013901 532.0 78.959099 384.0 89.0243 913.0 96.348602 119.0 101.024498 440.0 113.024902 280.0 119.0354 524.0 139.494598 125.0 152.995605 606.0 161.046707 159.0 179.056396 321.0 196.3461 118.0 253.218201 291.0 267.196808 999.0 409.311188 409.0 429.570892 141.0 447.346588 523.0 463.339691 161.0 491.337494 310.0 625.39563 408.0 653.364014 124.0 671.408875 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324790 PEPMASS=401.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 123.998 Da; putative annotation: N/A; putative formula: C6H4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:3322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324790 SCANS=3251 51.853802 16.0 63.362598 17.0 70.0299 36.0 78.078903 14.0 80.474297 14.0 87.056702 24.0 97.711899 17.0 125.007004 31.0 128.018097 24.0 130.032898 94.0 146.082306 659.0 147.060303 48.0 149.032394 15.0 185.676697 17.0 217.119095 276.0 237.431702 13.0 243.134399 18.0 275.107208 84.0 277.083008 29.0 277.122711 999.0 277.162598 30.0 353.111115 14.0 401.121704 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324791 PEPMASS=500.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 223.0402 Da; putative annotation: N/A; putative formula: C10H10NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324791 SCANS=3252 54.461899 13.0 70.029999 33.0 75.892899 13.0 87.056 12.0 91.994102 12.0 130.033295 60.0 146.082397 364.0 147.059799 44.0 217.119507 191.0 228.159302 13.0 268.950592 11.0 277.083405 26.0 277.122711 999.0 287.122314 15.0 324.619812 12.0 408.218414 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324792 PEPMASS=611.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.3237 Da; putative annotation: N/A; putative formula: C27H44O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324792 SCANS=3253 59.013802 206.0 71.013901 111.0 89.0243 203.0 97.066002 22.0 101.0243 74.0 113.0243 65.0 119.034897 85.0 179.056107 18.0 187.097107 10.0 369.316101 22.0 387.326385 999.0 431.316193 210.0 611.391418 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324793 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 178.0482 Da; putative annotation: N/A; putative formula: C7H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324793 SCANS=3254 61.492298 19.0 64.236298 18.0 71.013397 45.0 85.0289 60.0 89.024101 154.0 92.927399 50.0 99.008202 77.0 105.324402 20.0 111.008202 47.0 116.972 25.0 118.969002 23.0 121.229599 19.0 129.019196 134.0 139.921402 18.0 141.018799 43.0 159.029297 38.0 163.805496 22.0 164.571503 19.0 167.274399 21.0 173.460007 88.0 177.031403 33.0 177.0401 999.0 189.4776 18.0 195.656204 21.0 315.954498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324794 PEPMASS=383.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isomaltose (delta mass: 42.0116 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324794 SCANS=3255 59.014099 999.0 71.014099 608.0 73.029701 126.0 75.0093 46.0 78.919197 94.0 80.917198 46.0 83.014503 58.0 85.029999 198.0 87.009201 81.0 89.024696 724.0 89.031601 36.0 95.014503 36.0 97.0299 35.0 98.0252 42.0 99.0093 58.0 101.024803 706.0 113.025002 465.0 119.0354 369.0 125.025497 46.0 125.874001 107.0 126.056396 50.0 127.870499 169.0 131.0354 118.0 142.877304 48.0 143.035797 88.0 143.866302 39.0 144.873505 110.0 148.910599 91.0 152.036407 41.0 161.046295 195.0 164.036804 40.0 166.051697 33.0 179.056595 113.0 182.046906 76.0 189.936203 40.0 194.0466 87.0 199.893005 37.0 218.067795 52.0 218.940903 34.0 219.077499 33.0 221.067795 409.0 234.043594 52.0 248.951706 45.0 308.972504 197.0 310.968597 79.0 344.948486 112.0 346.946808 239.0 364.896515 57.0 382.907104 342.0 383.117798 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324795 PEPMASS=394.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Diprotin B (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089765:B4:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324795 SCANS=3256 102.948502 11.0 113.071503 10.0 115.087402 19.0 116.071602 36.0 130.087097 556.0 131.090302 17.0 141.103195 25.0 146.938599 21.0 146.961105 25.0 165.103302 13.0 166.123596 13.0 167.118607 40.0 174.955795 123.0 183.150208 325.0 184.152206 11.0 190.927597 12.0 195.113602 83.0 197.128906 13.0 209.092896 16.0 211.144608 12.0 227.140503 154.0 241.119003 14.0 264.207886 11.0 282.219604 115.0 304.164398 14.0 308.199005 14.0 326.209412 999.0 327.212311 102.0 348.154999 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324796 PEPMASS=605.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.3488 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324796 SCANS=3257 59.012199 548.0 71.012299 576.0 72.774399 182.0 72.991501 145.0 75.007301 378.0 84.255402 125.0 85.027702 279.0 89.022903 740.0 96.958397 325.0 101.022903 284.0 112.9841 336.0 113.023102 394.0 125.095299 160.0 247.335495 159.0 267.104706 150.0 289.843903 149.0 293.213715 278.0 316.80481 175.0 425.342896 999.0 605.415283 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324797 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 335.1154 Da; putative annotation: N/A; putative formula: C12H21N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324797 SCANS=3258 59.012199 17.0 71.048698 63.0 99.080002 64.0 125.095596 39.0 127.111397 340.0 153.079498 17.0 153.090805 121.0 169.086502 10.0 171.101501 999.0 274.088104 65.0 304.098114 11.0 305.069214 105.0 320.093597 60.0 506.218109 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324798 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 342.0938 Da; putative annotation: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate; putative formula: C15H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100737_neg:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324798 SCANS=3259 54.4505 64.0 59.012798 94.0 71.0131 105.0 73.519203 94.0 78.268402 330.0 90.679001 79.0 94.316704 73.0 110.048103 74.0 113.023598 107.0 121.029404 141.0 123.008499 224.0 124.016502 94.0 137.0242 151.0 138.032196 272.0 139.040207 112.0 153.055893 273.0 166.998199 244.0 168.006104 152.0 181.014999 204.0 182.021698 999.0 183.029999 414.0 196.038406 216.0 197.045105 937.0 211.061996 161.0 299.382904 84.0 310.126587 78.0 313.0513 368.0 313.091187 352.0 327.072601 362.0 341.086487 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324799 PEPMASS=497.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.1698 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096824_n:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324799 SCANS=3260 51.6315 104.0 57.784901 98.0 59.0103 80.0 59.012402 893.0 60.707001 117.0 67.558098 127.0 71.012299 999.0 73.027802 327.0 75.340103 115.0 85.027901 337.0 86.163002 127.0 89.022903 916.0 90.409302 141.0 97.028099 208.0 99.007401 130.0 99.043503 173.0 101.022797 573.0 113.023102 313.0 115.038696 136.0 125.022598 349.0 139.0383 163.0 143.033798 230.0 149.044205 240.0 157.122604 483.0 159.0289 138.0 161.044006 500.0 197.044907 399.0 233.065308 244.0 289.070587 226.0 319.176697 258.0 451.217407 964.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324800 PEPMASS=639.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.1575 Da; putative annotation: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324800 SCANS=3261 59.012299 416.0 59.6749 121.0 61.712799 103.0 67.634697 120.0 71.012199 389.0 89.023003 908.0 98.385696 119.0 101.022903 271.0 113.0233 246.0 119.033302 181.0 125.023102 289.0 131.070007 283.0 161.081299 999.0 168.041702 136.0 179.055496 411.0 353.107605 156.0 354.297394 128.0 423.104614 149.0 433.803894 152.0 461.923187 153.0 549.294678 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324801 PEPMASS=595.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 254.0794 Da; putative annotation: Arbutin; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324801 SCANS=3262 55.731602 189.0 57.285198 163.0 57.831699 160.0 59.012798 616.0 71.012802 646.0 81.128799 192.0 89.023499 799.0 101.023399 746.0 101.713203 189.0 102.803001 177.0 109.028801 272.0 113.023499 506.0 115.002197 184.0 119.033997 282.0 128.034195 999.0 129.072098 171.0 131.033905 252.0 133.277206 179.0 143.034393 351.0 161.044601 631.0 177.882095 188.0 193.838898 173.0 221.066193 174.0 238.083206 527.0 256.093811 413.0 271.081604 605.0 433.135101 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324802 PEPMASS=827.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0553 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_3:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324802 SCANS=3263 161.043396 127.0 179.051498 33.0 221.070099 74.0 341.104889 185.0 383.116089 245.0 443.141388 158.0 503.164703 224.0 545.16333 175.0 545.181213 58.0 587.186401 484.0 605.199707 61.0 665.218506 999.0 707.226929 498.0 749.232727 205.0 827.271729 72.0 827.297913 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324803 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 144.0787 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:3401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324803 SCANS=3264 55.0177 13.0 58.004799 11.0 59.012699 999.0 60.016102 126.0 61.987099 10.0 71.012703 396.0 72.016098 81.0 72.991898 23.0 83.012703 29.0 85.028397 61.0 86.031601 20.0 87.007599 13.0 89.0233 329.0 90.026604 104.0 95.012604 29.0 96.0159 11.0 101.0233 215.0 102.026604 62.0 113.0233 131.0 114.026604 50.0 116.046501 15.0 116.0494 162.0 117.052803 182.0 119.033897 125.0 120.037201 44.0 160.039398 207.0 161.042801 283.0 202.050095 79.0 203.053497 189.0 233.064102 28.0 262.071503 34.0 263.07489 218.0 323.095886 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324804 PEPMASS=421.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 246.1474 Da; putative annotation: N/A; putative formula: C13H26S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324804 SCANS=3265 59.013599 81.0 65.435898 16.0 68.462196 13.0 70.852402 14.0 71.013802 88.0 72.992996 63.0 75.008598 51.0 84.586601 18.0 85.029404 175.0 87.008598 15.0 89.024399 32.0 95.013702 62.0 99.008598 33.0 103.003601 59.0 113.016296 18.0 113.024399 999.0 113.032501 18.0 117.018898 38.0 129.019394 26.0 131.035004 27.0 133.014008 38.0 139.051193 20.0 143.101898 17.0 165.019394 102.0 175.024597 343.0 189.902802 16.0 193.0354 204.0 227.1035 18.0 244.976196 86.0 245.1008 22.0 245.139297 965.0 256.128998 28.0 268.267792 19.0 279.431702 16.0 300.157104 26.0 340.374786 16.0 341.052307 70.0 373.081604 18.0 421.127594 24.0 421.174408 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324805 PEPMASS=763.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 584.2265 Da; putative annotation: N/A; putative formula: C24H36N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324805 SCANS=3266 55.0639 54.0 56.922501 52.0 59.012501 586.0 59.671299 51.0 60.500702 55.0 71.012398 427.0 89.023102 999.0 96.998299 83.0 101.0233 407.0 113.023102 235.0 119.033699 490.0 143.034103 110.0 149.044098 69.0 161.0448 170.0 177.054794 323.0 179.055298 742.0 179.070099 96.0 182.481094 55.0 195.065094 67.0 220.598099 60.0 325.108002 63.0 329.139587 110.0 341.138794 128.0 361.87381 68.0 414.112488 66.0 435.606506 67.0 507.202515 101.0 537.212585 219.0 649.978271 66.0 717.281372 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324806 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 164.0323 Da; putative annotation: N/A; putative formula: C5H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_5RF9237_NEG:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324806 SCANS=3267 68.355598 21.0 68.359299 20.0 80.110497 10.0 97.006203 15.0 116.049301 240.0 121.791496 11.0 134.060104 14.0 136.039398 13.0 146.024002 12.0 146.059402 29.0 160.039398 999.0 162.018707 30.0 178.050293 25.0 188.070694 34.0 190.050003 63.0 228.992096 11.0 275.676208 10.0 280.081909 45.0 324.072601 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324807 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 402.1677 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:8841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324807 SCANS=3268 50.0061 30.0 59.013 619.0 59.5308 30.0 70.051903 34.0 71.0131 484.0 71.014801 43.0 73.516296 36.0 83.960602 32.0 85.029099 50.0 87.560799 45.0 89.023903 999.0 91.9132 65.0 98.322304 35.0 99.008499 37.0 101.0242 98.0 103.023598 36.0 109.703201 29.0 112.985497 37.0 113.024399 100.0 123.009102 50.0 125.024597 71.0 126.478897 43.0 131.035095 60.0 133.851898 35.0 135.045502 41.0 138.1754 41.0 149.045593 58.0 169.014008 179.0 177.055405 182.0 194.882797 36.0 202.064301 59.0 220.074707 118.0 235.098206 138.0 235.943802 35.0 241.652496 33.0 300.998688 49.0 314.188293 38.0 328.355194 37.0 343.118011 51.0 356.125397 64.0 356.149689 41.0 371.14859 46.0 386.136292 49.0 390.748993 35.0 401.160004 285.0 402.165497 102.0 434.707001 36.0 450.42569 39.0 454.711609 39.0 516.861877 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324808 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324808 SCANS=3269 55.020199 11.0 59.014099 999.0 71.013802 233.0 85.029404 22.0 89.0242 256.0 95.012199 16.0 101.024696 37.0 113.024101 69.0 119.035202 88.0 179.057602 10.0 223.026199 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324809 PEPMASS=465.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:7678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324809 SCANS=3270 59.0131 13.0 71.013298 24.0 73.028999 44.0 83.013496 19.0 83.049797 17.0 85.029099 12.0 89.024002 11.0 93.034401 149.0 94.037697 12.0 99.008598 23.0 99.044998 18.0 101.024399 31.0 101.060699 144.0 109.029503 14.0 111.008698 11.0 111.045197 139.0 112.048599 10.0 115.0765 60.0 123.008904 12.0 125.024399 40.0 135.045303 10.0 137.024506 54.0 143.035004 23.0 143.071503 12.0 151.003601 10.0 153.055801 11.0 155.035095 127.0 156.0383 11.0 166.998596 14.0 169.014404 42.0 173.045502 999.0 174.048904 91.0 197.0457 32.0 215.056198 27.0 257.066589 12.0 285.040588 13.0 300.999115 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324810 PEPMASS=826.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 82.0416 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_25.110:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324810 SCANS=3271 140.011703 16.0 196.037201 19.0 280.3638 15.0 281.247711 999.0 283.263214 412.0 460.281311 12.0 462.299103 20.0 478.288788 10.0 480.307404 88.0 618.576599 11.0 742.186707 13.0 744.548523 613.0 745.545776 11.0 780.63092 23.0 826.554626 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324811 PEPMASS=388.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 213.0505 Da; putative annotation: N/A; putative formula: C7H11N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324811 SCANS=3272 57.035 151.0 59.0149 284.0 67.018303 25.0 71.013397 104.0 72.993896 382.0 73.028801 263.0 85.029701 921.0 89.025597 116.0 95.014297 240.0 99.011497 153.0 101.024696 232.0 103.0037 94.0 111.009102 32.0 113.024597 999.0 115.003197 215.0 127.040497 139.0 129.019302 350.0 131.036194 406.0 133.014603 142.0 157.012802 560.0 175.025497 245.0 193.036697 749.0 217.032898 45.0 217.045303 45.0 235.047104 685.0 277.053192 103.0 309.049286 271.0 347.055206 57.0 365.073212 648.0 388.194214 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324812 PEPMASS=385.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 206.0795 Da; putative annotation: N/A; putative formula: C9H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324812 SCANS=3273 59.012798 492.0 59.015999 48.0 61.9874 458.0 71.012802 474.0 71.195 29.0 72.992104 61.0 73.028297 43.0 74.126198 29.0 85.028503 90.0 87.007599 49.0 89.023399 968.0 91.039001 80.0 94.028198 27.0 97.028503 36.0 101.023499 369.0 113.023499 271.0 119.033897 287.0 121.048698 41.0 129.017807 34.0 131.034302 171.0 133.050003 248.0 143.0345 77.0 149.044693 119.0 161.044907 213.0 163.059692 41.0 179.055405 209.0 194.4655 33.0 220.952606 28.0 222.413696 39.0 223.083801 150.0 223.105896 51.0 235.083099 42.0 253.062393 44.0 253.092697 999.0 303.06131 30.0 314.708313 28.0 325.113007 36.0 366.85141 34.0 385.131592 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324813 PEPMASS=338.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 159.9313 Da; putative annotation: N/A; putative formula: O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324813 SCANS=3274 59.012798 578.0 61.987202 141.0 69.033699 128.0 71.012802 390.0 75.007797 451.0 81.191803 98.0 85.028198 103.0 87.007599 196.0 87.6418 88.0 89.023399 999.0 90.932701 224.0 97.028397 206.0 99.007896 251.0 101.023499 316.0 102.947304 115.0 113.023499 261.0 119.034203 238.0 129.018005 118.0 131.033493 112.0 141.018204 246.0 142.626205 109.0 144.943604 104.0 145.940506 221.0 146.937805 439.0 159.029007 110.0 172.503906 95.0 179.055801 207.0 274.426208 98.0 293.086914 133.0 339.092987 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324814 PEPMASS=418.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 239.0539 Da; putative annotation: N/A; putative formula: C9H9N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324814 SCANS=3275 55.018501 142.0 55.0187 122.0 58.0056 126.0 58.029301 148.0 58.029499 160.0 59.013 179.0 59.013199 330.0 59.013401 468.0 59.013599 409.0 59.013802 247.0 71.013 335.0 71.013298 660.0 71.013603 999.0 71.013802 965.0 71.014099 610.0 71.014397 279.0 72.992401 112.0 72.992699 199.0 72.992996 269.0 72.993301 218.0 72.993599 127.0 83.013901 117.0 85.029297 119.0 85.029701 127.0 89.023598 291.0 89.024002 578.0 89.024399 872.0 89.024696 831.0 89.0252 522.0 89.025597 236.0 99.008797 128.0 101.023399 197.0 101.023903 355.0 101.0243 488.0 101.024803 408.0 101.025299 244.0 113.023903 126.0 113.024399 156.0 113.025002 113.0 119.033699 244.0 119.034401 424.0 119.035004 559.0 119.035599 442.0 119.036201 259.0 179.053604 188.0 179.054794 374.0 179.055893 567.0 179.057007 551.0 179.058197 352.0 179.059296 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324815 PEPMASS=227.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 67.9978 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324815 SCANS=3276 50.4426 13.0 58.554199 17.0 75.571701 15.0 80.032204 14.0 111.020203 34.0 111.056099 34.0 116.071602 31.0 141.056396 20.0 155.045898 17.0 159.066193 999.0 183.078201 29.0 227.054306 139.0 227.106506 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324816 PEPMASS=377.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.9776 Da; putative annotation: N/A; putative formula: C11H2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324816 SCANS=3277 59.013802 569.0 71.014099 900.0 79.305199 173.0 89.024498 800.0 96.334999 201.0 101.024399 393.0 101.310501 182.0 113.0243 301.0 118.758102 171.0 119.035797 205.0 127.5168 174.0 133.173004 205.0 161.045502 356.0 179.050293 999.0 216.679306 217.0 222.224899 164.0 239.188095 209.0 304.82019 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324817 PEPMASS=683.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 504.086 Da; putative annotation: N/A; putative formula: C24H20N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324817 SCANS=3278 57.0345 20.0 58.005901 41.0 59.013901 467.0 63.218399 10.0 71.009499 17.0 71.014 427.0 72.993401 53.0 83.013901 12.0 85.029701 68.0 87.008598 20.0 87.707603 11.0 89.024597 321.0 95.013802 25.0 101.024399 144.0 113.024498 123.0 119.035103 119.0 131.035004 31.0 143.035202 56.0 149.045502 16.0 161.045807 83.0 179.050705 319.0 215.322906 23.0 216.393005 12.0 231.803497 10.0 304.816315 25.0 341.062286 999.0 382.814301 10.0 671.095886 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324818 PEPMASS=548.767 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 45.605 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B6p:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324818 SCANS=3279 55.908298 24.0 59.012402 226.0 61.987 58.0 69.646103 41.0 69.6493 27.0 71.012497 272.0 72.946198 22.0 87.007401 36.0 89.022903 509.0 101.022903 405.0 112.9842 31.0 113.022797 178.0 119.033798 154.0 128.958405 603.0 129.974197 37.0 131.034698 25.0 134.885803 22.0 143.034103 46.0 145.948105 28.0 152.808701 23.0 153.187698 25.0 161.0448 150.0 177.449707 26.0 179.055405 871.0 179.070694 44.0 184.087708 28.0 184.491501 22.0 193.621399 26.0 212.920898 95.0 221.066895 184.0 296.882507 371.0 323.098602 101.0 341.109314 818.0 380.845215 208.0 383.1203 999.0 413.130005 132.0 425.406311 26.0 443.140198 463.0 452.898407 32.0 485.150513 40.0 503.162811 876.0 549.172791 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324819 PEPMASS=457.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-apioside (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC2:scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324819 SCANS=3280 68.815804 27.0 109.028099 19.0 125.023201 39.0 137.023193 303.0 151.038605 20.0 179.034103 28.0 203.070908 30.0 205.050507 40.0 245.081406 123.0 269.067505 39.0 289.072113 603.0 290.075806 40.0 421.114502 999.0 422.117401 105.0 457.09021 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324820 PEPMASS=626.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 284.2373 Da; putative annotation: N/A; putative formula: C16H33N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324820 SCANS=3281 57.034801 31.0 58.029999 22.0 59.014 99.0 84.0457 439.0 100.040703 102.0 128.2229 11.0 141.017593 13.0 239.238602 150.0 253.255096 13.0 268.265503 40.0 294.281311 146.0 300.290985 42.0 308.298004 16.0 310.276215 119.0 324.291992 25.0 328.286102 15.0 342.302307 999.0 356.318298 118.0 568.53241 305.0 582.547974 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324821 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.089 Da; putative annotation: N/A; putative formula: C9H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F1:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324821 SCANS=3282 50.092201 156.0 59.0131 699.0 71.013298 476.0 74.226601 218.0 83.361 206.0 83.602501 192.0 86.527802 218.0 89.023804 999.0 101.023697 305.0 113.023804 339.0 141.091995 306.0 143.035004 260.0 167.071396 268.0 168.042404 270.0 177.892502 225.0 183.066895 216.0 185.082001 845.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324822 PEPMASS=322.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 93.0466 Da; putative annotation: N/A; putative formula: C3H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324822 SCANS=3283 53.7966 16.0 59.012299 35.0 63.325001 15.0 68.246902 14.0 73.028 57.0 74.710503 16.0 78.957497 831.0 78.969101 26.0 80.963402 21.0 82.0653 18.0 96.188904 14.0 96.967903 403.0 99.007202 16.0 102.278999 15.0 103.918098 18.0 111.018204 212.0 117.017502 388.0 126.054199 22.0 135.029495 28.0 138.978302 33.0 150.9785 40.0 157.012497 70.0 175.023193 60.0 192.989502 24.0 210.999496 999.0 235.023102 33.0 240.017593 21.0 261.698486 20.0 261.889587 60.0 280.019287 27.0 288.377289 20.0 303.842896 20.0 322.042786 63.0 322.104492 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324823 PEPMASS=545.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 204.0647 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324823 SCANS=3284 52.6577 80.0 55.873901 90.0 58.089001 96.0 59.012402 746.0 71.012497 726.0 87.007202 257.0 89.023003 999.0 91.912102 126.0 96.958603 798.0 101.023003 893.0 113.023003 508.0 119.033501 170.0 119.439003 108.0 131.033905 158.0 143.033707 197.0 163.3535 111.0 179.055298 221.0 182.0802 111.0 221.066406 398.0 281.284485 109.0 365.110687 143.0 372.101715 125.0 389.748596 109.0 435.890686 117.0 545.174683 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324824 PEPMASS=152.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 15.0192 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_QCMix_Neg_MS2:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324824 SCANS=3285 92.0261 25.0 93.029404 79.0 108.021004 30.0 109.024399 76.0 136.016006 153.0 137.019501 999.0 152.042892 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324825 PEPMASS=352.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetyl-L-threonine (delta mass: 192.0266 Da; putative annotation: N/A; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0297_2:scan:3930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324825 SCANS=3286 70.028603 48.0 72.044197 26.0 74.023499 213.0 98.023499 45.0 116.034103 226.0 132.011307 11.0 142.997406 14.0 148.042801 35.0 160.023895 11.0 160.060501 999.0 161.063904 20.0 216.030502 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324826 PEPMASS=542.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 236.1766 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:4670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324826 SCANS=3287 128.034805 55.0 143.045303 136.0 152.995895 46.0 159.998596 22.0 160.009293 54.0 177.033707 30.0 179.047607 114.0 210.088501 41.0 242.076706 44.0 254.080902 145.0 254.096695 27.0 272.088593 301.0 288.064697 77.0 306.075897 999.0 455.214203 49.0 542.070007 27.0 542.242798 186.0 542.265076 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324827 PEPMASS=481.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 174.9778 Da; putative annotation: N/A; putative formula: C3H2N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:3480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324827 SCANS=3288 128.036804 77.0 141.068497 16.0 143.0466 112.0 160.008194 72.0 166.099304 11.0 167.043503 16.0 171.047897 13.0 177.033997 26.0 179.048203 66.0 185.056107 32.0 197.060699 21.0 210.088593 85.0 213.034805 15.0 254.079697 150.0 272.089813 213.0 288.066986 122.0 306.078613 999.0 308.07251 41.0 347.042511 23.0 407.168915 27.0 481.045898 11.0 481.118286 22.0 481.200806 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324828 PEPMASS=385.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 212.0718 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324828 SCANS=3289 50.688301 11.0 55.3181 11.0 59.012199 24.0 61.986801 261.0 65.0466 12.0 71.869499 10.0 73.028 129.0 73.678101 11.0 82.474503 12.0 85.027901 13.0 93.033096 300.0 93.347099 12.0 95.561302 13.0 99.007103 55.0 99.0438 49.0 110.2351 13.0 111.043701 250.0 113.788002 12.0 114.955299 13.0 119.016098 17.0 128.665802 11.0 129.018204 23.0 137.023193 138.0 143.033798 62.0 150.273102 13.0 153.987503 12.0 155.033707 178.0 173.044601 999.0 200.282898 12.0 210.860504 12.0 254.483002 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324829 PEPMASS=483.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 271.0632 Da; putative annotation: N/A; putative formula: C18H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_F:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324829 SCANS=3290 79.955803 79.0 80.963699 128.0 132.044205 20.0 212.002106 999.0 213.005096 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324830 PEPMASS=401.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.2928 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324830 SCANS=3291 59.0098 20.0 59.012402 404.0 70.875099 18.0 71.012497 326.0 87.007004 45.0 89.017502 35.0 89.022903 999.0 101.023003 277.0 113.022903 339.0 119.033501 388.0 131.033401 101.0 138.489197 17.0 139.810806 19.0 143.033997 195.0 148.989594 46.0 161.0439 175.0 179.054993 559.0 203.000504 33.0 221.010605 32.0 341.10849 761.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324831 PEPMASS=255.822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 67.7507 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_10:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324831 SCANS=3292 59.0126 345.0 116.049599 159.0 142.065399 84.0 144.080994 46.0 158.060394 12.0 188.071198 999.0 210.053497 439.0 219.845306 255.0 255.822693 16.0 256.059387 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324832 PEPMASS=259.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH3_2:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324832 SCANS=3293 61.652901 11.0 70.594101 36.0 85.027901 53.0 87.007401 295.0 89.0233 60.0 96.9683 13.0 101.003601 14.0 111.007401 999.0 112.011497 39.0 127.000504 21.0 129.018295 79.0 130.998001 25.0 135.385895 10.0 140.794693 10.0 140.948593 11.0 142.671997 11.0 146.981201 97.0 150.999893 19.0 152.979706 19.0 154.996994 31.0 169.011597 38.0 173.007095 63.0 191.018906 716.0 192.022095 21.0 213.001297 57.0 240.177597 14.0 259.0271 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324833 PEPMASS=969.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acteoside (delta mass: 346.1634 Da; putative annotation: N/A; putative formula: C19H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324833 SCANS=3294 113.023903 39.0 133.029007 54.0 135.044907 49.0 161.023895 734.0 161.046005 12.0 162.027603 29.0 173.519806 14.0 173.532593 75.0 173.552002 38.0 179.034805 14.0 214.036194 10.0 315.107605 29.0 329.90271 11.0 461.165802 116.0 623.197021 999.0 624.201294 72.0 645.178894 35.0 925.294189 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324834 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324834 SCANS=3295 173.532898 39.0 173.554001 24.0 227.034103 19.0 229.049194 30.0 255.0289 70.0 256.036011 20.0 257.044189 20.0 269.174713 24.0 284.031586 464.0 285.039093 999.0 286.042511 65.0 431.096588 611.0 432.100311 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324835 PEPMASS=591.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 342.2776 Da; putative annotation: N/A; putative formula: C21H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324835 SCANS=3296 86.023697 110.0 96.959503 12.0 102.9851 13.0 117.413101 11.0 120.011398 188.0 120.020699 13.0 127.050797 15.0 127.0868 135.0 128.025208 21.0 128.034302 999.0 153.065994 70.0 171.051804 13.0 171.059799 20.0 171.076706 518.0 179.045898 12.0 197.056702 23.0 213.034302 18.0 215.066299 46.0 220.0746 33.0 231.044006 75.0 241.181 20.0 249.054993 326.0 303.153595 11.0 329.269714 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324836 PEPMASS=284.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:7356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324836 SCANS=3297 72.0093 11.0 79.956497 26.0 81.047302 19.0 85.029602 51.0 93.044502 107.0 95.062897 34.0 110.0737 47.0 129.0168 39.0 136.053802 49.0 137.034103 193.0 153.582306 23.0 154.062103 999.0 196.110794 48.0 284.270691 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324837 PEPMASS=331.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 4.0893 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324837 SCANS=3298 71.013603 23.0 79.957298 38.0 83.046303 11.0 127.109703 10.0 135.045807 19.0 163.034302 19.0 163.073807 14.0 171.107101 14.0 183.012299 359.0 184.020996 66.0 185.003906 69.0 186.011307 41.0 187.014008 16.0 188.020493 13.0 196.900696 28.0 197.024704 22.0 197.032196 10.0 199.007507 200.0 199.132706 10.0 200.011307 10.0 200.0242 12.0 201.001999 39.0 201.015305 14.0 203.005203 35.0 209.020996 29.0 209.151306 12.0 213.015106 15.0 213.032394 17.0 214.914597 62.0 215.014496 16.0 216.009598 21.0 225.060394 20.0 227.050507 16.0 230.010498 11.0 239.072693 17.0 240.910706 73.0 243.044098 13.0 253.083298 14.0 258.920593 133.0 259.253693 17.0 271.078796 20.0 283.082306 12.0 285.111206 47.0 309.134613 17.0 309.151611 100.0 313.252106 31.0 327.16571 999.0 331.170013 129.0 331.263489 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324838 PEPMASS=460.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 285.1221 Da; putative annotation: N/A; putative formula: C14H23NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324838 SCANS=3299 61.988701 140.0 85.030098 279.0 89.025101 15.0 95.014503 123.0 99.009598 10.0 101.025101 15.0 103.004501 13.0 113.025101 999.0 115.004601 24.0 131.035995 45.0 133.015305 35.0 157.015594 17.0 175.026306 554.0 177.129898 138.0 191.109406 12.0 193.037003 32.0 221.120407 40.0 397.1539 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324839 PEPMASS=203.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-OXOADIPATE (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:5583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324839 SCANS=3300 59.013199 999.0 69.033997 52.0 71.013298 26.0 71.049698 22.0 85.029503 11.0 87.008499 31.0 87.0448 182.0 95.013702 65.0 97.029297 115.0 113.024597 13.0 115.040001 601.0 129.667999 10.0 131.035004 13.0 141.019501 37.0 159.029907 294.0 185.009094 64.0 203.019394 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324840 PEPMASS=720.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 545.2596 Da; putative annotation: N/A; putative formula: C35H36N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324840 SCANS=3301 58.361599 18.0 59.013401 17.0 71.013496 19.0 75.0084 10.0 85.029404 63.0 92.064697 10.0 93.034103 11.0 95.013496 22.0 99.008499 22.0 103.003502 29.0 113.016197 12.0 113.024399 436.0 150.056305 79.0 157.013397 13.0 175.024597 281.0 175.0401 12.0 194.0457 405.0 349.201996 999.0 525.233398 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324841 PEPMASS=328.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Phenylalanine (delta mass: 164.0052 Da; putative annotation: N/A; putative formula: C15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_60.84:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324841 SCANS=3302 59.013901 62.0 72.009399 75.0 91.055397 17.0 103.054298 179.0 125.966797 11.0 141.014801 12.0 141.0233 31.0 147.045105 670.0 148.046799 34.0 163.560898 20.0 164.071106 999.0 165.072098 51.0 186.988998 11.0 246.072998 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324842 PEPMASS=681.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 340.1005 Da; putative annotation: N/A; putative formula: C10H8N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324842 SCANS=3303 59.012798 382.0 71.012901 368.0 71.744698 78.0 74.152199 83.0 82.843399 72.0 84.749603 78.0 84.974197 80.0 85.028198 84.0 87.007698 343.0 89.023399 575.0 95.653702 82.0 101.023399 316.0 113.023399 331.0 119.033997 254.0 123.007698 114.0 123.324203 74.0 127.439796 74.0 129.018494 150.0 136.127502 82.0 138.2444 77.0 141.018402 800.0 143.033997 121.0 159.028793 264.0 161.044601 139.0 164.697601 81.0 174.685394 82.0 179.055496 625.0 185.934402 86.0 226.981293 88.0 231.077896 90.0 249.451996 93.0 250.057907 81.0 303.50531 371.0 303.522003 127.0 321.083099 493.0 339.092194 168.0 341.108093 999.0 353.020386 104.0 423.813904 80.0 492.58609 81.0 519.518372 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324843 PEPMASS=498.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 176.0548 Da; putative annotation: N/A; putative formula: C4H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324843 SCANS=3304 50.9888 44.0 53.6031 45.0 58.069401 43.0 58.351601 48.0 60.742001 59.0 62.6651 51.0 66.738701 45.0 71.3778 43.0 78.006104 46.0 78.958099 350.0 95.700401 49.0 96.968597 93.0 110.035103 56.0 120.224998 59.0 163.8806 48.0 175.039902 63.0 175.117798 53.0 201.591202 54.0 211.000702 870.0 216.8069 71.0 300.947906 57.0 303.496185 77.0 303.51239 71.0 322.044006 999.0 332.460205 58.0 332.773804 48.0 352.958008 54.0 439.68689 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324844 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 98.0727 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324844 SCANS=3305 56.4314 118.0 59.012901 511.0 59.2682 149.0 71.013 283.0 83.013 165.0 84.750702 121.0 87.007599 409.0 89.0233 999.0 96.959099 172.0 101.023399 538.0 113.0233 495.0 115.075401 969.0 119.033997 378.0 129.085907 138.0 129.090897 597.0 138.970596 130.0 140.396103 139.0 143.033707 205.0 149.044693 279.0 161.044601 240.0 167.158401 137.0 179.055298 274.0 182.409805 123.0 216.4841 299.0 241.001801 466.0 274.197693 131.0 303.501801 253.0 323.096893 167.0 341.107788 663.0 373.371704 146.0 393.175598 334.0 439.051697 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324845 PEPMASS=671.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.2003 Da; putative annotation: N/A; putative formula: C26H36O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324845 SCANS=3306 50.173599 129.0 59.012798 957.0 66.6577 129.0 71.012802 670.0 71.340202 154.0 78.761299 129.0 89.0233 999.0 89.6996 143.0 101.0233 451.0 107.893898 169.0 113.023399 367.0 113.364601 155.0 116.272102 135.0 119.033897 614.0 119.842003 130.0 131.033798 141.0 143.034103 187.0 161.044495 181.0 179.055298 478.0 194.513901 149.0 219.1651 219.0 288.164398 134.0 495.935394 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324846 PEPMASS=387.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324846 SCANS=3307 71.012299 19.0 89.023003 24.0 91.038803 77.0 99.080299 12.0 125.0961 46.0 127.111397 58.0 137.095703 12.0 139.111404 18.0 153.091003 11.0 155.106796 45.0 157.121796 13.0 165.090607 33.0 171.101807 118.0 183.101105 21.0 185.116302 10.0 187.096893 10.0 199.096802 29.0 200.104706 10.0 201.112396 567.0 203.128494 12.0 215.128296 17.0 216.989197 15.0 222.9991 12.0 275.150085 26.0 277.217194 127.0 282.980988 17.0 295.228088 134.0 313.238495 999.0 329.234314 11.0 387.274994 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324847 PEPMASS=523.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1621 Da; putative annotation: N/A; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D5:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324847 SCANS=3308 59.0131 569.0 65.907898 56.0 71.0131 530.0 73.0289 115.0 83.013397 58.0 85.028999 111.0 89.023903 740.0 101.024002 443.0 113.024399 202.0 119.034599 102.0 131.034897 356.0 137.023804 92.0 149.0457 311.0 153.056107 63.0 165.056107 218.0 166.027405 254.0 181.050598 525.0 182.020996 67.0 183.211899 74.0 191.056396 259.0 197.046005 221.0 332.807892 68.0 341.086792 64.0 343.157013 109.0 350.028198 61.0 361.165314 999.0 420.847687 63.0 475.45929 70.0 523.221008 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324848 PEPMASS=369.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 176.1297 Da; putative annotation: N/A; putative formula: C11H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:7409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324848 SCANS=3309 106.990303 16.0 113.0187 179.0 123.398697 17.0 124.0681 107.0 131.021103 56.0 149.154694 133.0 157.077606 12.0 175.017899 338.0 178.940598 12.0 191.170395 13.0 193.050903 999.0 204.149796 11.0 218.158905 21.0 289.273804 13.0 293.100891 16.0 294.146301 16.0 307.332092 18.0 309.198212 20.0 314.047485 12.0 325.27829 53.0 326.225006 13.0 337.231903 32.0 338.332001 19.0 339.14621 25.0 340.125092 29.0 351.24649 35.0 354.115295 32.0 355.162201 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324849 PEPMASS=871.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloridzin - 40.0 eV (delta mass: 436.1352 Da; putative annotation: N/A; putative formula: C26H28S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324849 SCANS=3310 80.964897 15.0 81.034203 91.0 83.013397 44.0 93.0345 87.0 107.013802 17.0 119.050201 140.0 123.045197 369.0 125.024399 178.0 135.045303 18.0 149.024307 25.0 151.003693 78.0 152.007706 11.0 167.035004 999.0 179.035004 110.0 189.055893 22.0 191.034897 11.0 229.087296 13.0 255.065598 15.0 271.024506 15.0 271.061096 20.0 272.065308 13.0 273.076996 973.0 300.027405 16.0 434.075287 11.0 434.118591 16.0 435.1297 231.0 871.482605 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324850 PEPMASS=451.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 110.0373 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324850 SCANS=3311 54.615898 33.0 59.012501 302.0 61.9869 97.0 71.012497 200.0 85.028099 61.0 87.007103 67.0 89.023003 551.0 101.023003 373.0 109.028 241.0 113.023102 139.0 119.0336 213.0 123.0438 69.0 137.043396 41.0 143.033493 54.0 152.010498 46.0 153.018204 999.0 155.034195 201.0 174.955307 44.0 179.055496 90.0 225.016006 77.0 225.076599 43.0 260.629211 41.0 274.936005 54.0 297.061798 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324851 PEPMASS=493.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11-Hydroxytephrosin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324851 SCANS=3312 131.048996 12.0 149.059799 32.0 173.059799 65.0 175.039001 18.0 191.070496 45.0 217.050201 999.0 235.061203 10.0 367.082092 62.0 381.097809 14.0 382.105988 26.0 425.124512 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324852 PEPMASS=399.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324852 SCANS=3313 87.0438 90.0 122.036003 29.0 123.0439 261.0 137.059494 19.0 170.671906 10.0 173.244598 11.0 201.091202 12.0 207.102005 95.0 243.102493 999.0 284.340088 12.0 331.154999 638.0 353.13559 36.0 380.7211 12.0 399.143707 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324853 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 190.0476 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_7:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324853 SCANS=3314 107.012604 38.0 109.028099 23.0 113.023003 23.0 125.023102 31.0 135.0439 453.0 151.002594 999.0 161.023499 10.0 165.018295 12.0 169.013504 25.0 175.002808 97.0 193.013397 35.0 287.056 525.0 301.071106 45.0 311.054596 12.0 477.102386 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324854 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 388.1526 Da; putative annotation: N/A; putative formula: C16H21N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096863_n:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324854 SCANS=3315 50.966499 39.0 59.012402 594.0 71.012398 395.0 72.9916 38.0 75.007202 63.0 85.027901 59.0 87.0075 50.0 89.022903 631.0 101.023201 80.0 113.022697 129.0 131.033401 44.0 149.044205 42.0 166.026199 286.0 175.096603 999.0 181.049606 670.0 190.063599 81.0 195.062897 65.0 205.0867 105.0 207.964401 46.0 229.050201 286.0 233.082504 50.0 256.694794 43.0 323.093201 114.0 337.1073 41.0 338.115387 178.0 354.917206 46.0 369.094788 68.0 369.137787 79.0 374.928009 48.0 375.14389 59.0 384.121613 92.0 387.145813 257.0 391.1008 72.0 399.145386 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324855 PEPMASS=593.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 252.1362 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324855 SCANS=3316 59.012402 348.0 71.012299 528.0 73.289803 223.0 89.022797 999.0 101.023399 312.0 113.023003 818.0 119.0336 428.0 161.043701 425.0 165.055206 407.0 165.337402 220.0 176.507202 259.0 179.055496 376.0 188.053299 250.0 190.868393 251.0 313.705994 239.0 341.110413 384.0 547.240112 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324856 PEPMASS=999.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 824.3825 Da; putative annotation: N/A; putative formula: C54H52N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-ACR12c:scan:16488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324856 SCANS=3317 71.012001 61.0 72.991501 139.0 75.007103 131.0 85.027802 216.0 87.007103 27.0 89.022797 18.0 95.012199 72.0 97.1101 12.0 97.195198 11.0 99.043404 16.0 101.022903 28.0 103.002197 61.0 112.986801 17.0 113.014702 25.0 113.022903 999.0 113.030998 28.0 115.002403 18.0 116.981201 120.0 118.400597 10.0 124.069603 11.0 127.038597 28.0 129.017502 25.0 131.033295 20.0 133.012497 26.0 158.992798 20.0 171.028702 12.0 175.023605 396.0 193.034195 209.0 213.018707 13.0 233.029099 83.0 251.040802 17.0 309.047485 21.0 412.653809 12.0 439.323395 15.0 541.235229 11.0 621.656128 12.0 839.404785 76.0 897.411621 51.0 955.418884 65.0 966.333679 15.0 999.408325 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324857 PEPMASS=675.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 502.1476 Da; putative annotation: N/A; putative formula: C25H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:6544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324857 SCANS=3318 67.017303 15.0 72.991402 18.0 83.012299 15.0 85.027802 215.0 96.958397 11.0 111.007202 999.0 129.017807 108.0 145.027298 12.0 154.997192 195.0 165.038696 11.0 173.007797 313.0 173.0233 10.0 193.049805 25.0 307.082092 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324858 PEPMASS=555.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM848751 Flufenoxuron|N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix3_neg:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324858 SCANS=3319 76.018799 44.0 84.990501 14.0 91.925598 13.0 93.014397 101.0 95.013802 80.0 104.014099 262.0 109.986298 107.0 112.986099 11.0 113.021103 508.0 113.023102 15.0 124.0205 111.0 150.023804 133.0 156.027206 995.0 168.010406 14.0 178.988297 320.0 194.983398 430.0 222.978394 52.0 224.014801 47.0 238.048904 35.0 248.033493 49.0 256.015411 26.0 266.043396 25.0 268.039612 16.0 269.037201 86.0 283.001892 63.0 284.010315 172.0 289.044098 179.0 304.016388 999.0 327.015686 15.0 329.011902 830.0 348.006989 10.0 390.980103 12.0 411.040985 326.0 444.024597 38.0 447.01709 177.0 455.030304 11.0 467.023987 217.0 487.030701 437.0 491.008087 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324859 PEPMASS=1544.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 794.3696 Da; putative annotation: N/A; putative formula: C57H50N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_3:scan:6292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324859 SCANS=3320 202.078796 71.0 205.196396 10.0 259.243195 55.0 281.249298 10.0 303.233185 999.0 304.236603 269.0 446.304901 34.0 464.314697 164.0 465.317291 38.0 750.543274 370.0 751.546692 316.0 1498.892578 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324860 PEPMASS=848.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 81.9979 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:10712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324860 SCANS=3321 59.012402 38.0 78.957497 74.0 121.999199 11.0 140.009903 83.0 196.036301 61.0 205.194504 22.0 259.241608 80.0 283.261993 609.0 284.265808 25.0 303.230591 999.0 304.234314 40.0 480.30661 55.0 766.534912 231.0 767.538513 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324861 PEPMASS=617.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 276.2088 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324861 SCANS=3322 51.9258 51.0 52.135799 49.0 53.911999 56.0 54.298801 63.0 54.3181 59.0 58.577099 63.0 59.0121 65.0 59.013199 611.0 59.470798 75.0 60.016399 80.0 67.167297 63.0 69.799103 58.0 71.013397 526.0 73.029198 125.0 77.503799 65.0 85.029099 95.0 87.0084 145.0 89.0242 999.0 96.823898 61.0 97.834396 77.0 101.024498 605.0 108.929901 68.0 112.985901 155.0 113.024498 426.0 119.034897 312.0 125.024399 162.0 161.0457 82.0 171.1026 133.0 175.746201 81.0 179.055496 125.0 195.139099 105.0 235.1707 111.0 275.201508 533.0 276.204498 104.0 293.212097 882.0 294.215302 258.0 305.865601 77.0 317.212585 93.0 341.109192 120.0 385.436401 85.0 391.549408 104.0 421.195007 81.0 577.670776 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324862 PEPMASS=627.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 300.0482 Da; putative annotation: N/A; putative formula: C12H12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:9915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324862 SCANS=3323 59.011799 21.0 59.013199 87.0 62.997601 20.0 66.239502 21.0 66.5914 23.0 71.013298 57.0 76.205399 22.0 83.049896 135.0 85.256104 23.0 88.252502 20.0 88.894096 21.0 89.024101 92.0 91.913498 37.0 109.029503 58.0 114.3311 21.0 121.029404 215.0 122.283798 26.0 125.024002 26.0 147.044998 53.0 161.061005 23.0 167.113495 22.0 169.014206 106.0 179.071396 65.0 199.729904 23.0 205.0867 601.0 205.095795 44.0 235.822906 30.0 272.033112 33.0 279.140106 23.0 279.275085 22.0 285.040405 125.0 286.048004 97.0 300.998688 65.0 311.061493 23.0 327.123688 999.0 373.313202 26.0 419.621613 25.0 431.616486 27.0 477.1185 434.0 477.17569 94.0 478.121704 142.0 627.170288 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324863 PEPMASS=803.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 402.1846 Da; putative annotation: N/A; putative formula: C27H22N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8489:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324863 SCANS=3324 80.241997 11.0 100.018204 12.0 106.047302 36.0 107.051003 109.0 109.030701 13.0 121.067596 31.0 122.035797 48.0 123.080399 62.0 135.045395 433.0 136.0513 16.0 137.060898 255.0 137.098495 28.0 147.0448 14.0 149.060303 192.0 149.103607 18.0 154.028793 10.0 163.040604 13.0 163.076004 26.0 165.091507 73.0 167.070007 12.0 175.110596 48.0 176.086197 50.0 177.091904 198.0 180.043106 422.0 181.050797 660.0 182.058197 18.0 188.043594 10.0 190.057098 11.0 191.069 16.0 191.108505 41.0 193.134903 12.0 199.083801 10.0 201.091095 34.0 204.076004 21.0 217.087204 21.0 219.104004 999.0 220.106003 53.0 237.112595 48.0 238.1138 15.0 325.147888 10.0 357.174286 11.0 401.161011 261.0 402.15799 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324864 PEPMASS=863.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 424.163 Da; putative annotation: N/A; putative formula: C15H28N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324864 SCANS=3325 101.027802 15.0 113.025002 136.0 125.024696 385.0 129.022095 11.0 135.045593 16.0 141.017807 117.0 146.033096 19.0 156.061905 11.0 165.090607 13.0 167.111496 14.0 177.0867 14.0 179.112701 13.0 191.072906 15.0 191.113098 13.0 192.002106 13.0 195.020096 12.0 195.100998 30.0 197.011597 18.0 197.047195 14.0 203.064407 14.0 209.109406 22.0 216.048798 12.0 225.1147 38.0 227.578293 10.0 228.046204 22.0 230.095505 14.0 231.142197 18.0 247.0952 21.0 251.128403 14.0 259.131287 48.0 275.127686 12.0 277.142792 68.0 281.141907 22.0 292.096405 12.0 303.116791 13.0 321.130188 34.0 322.1409 14.0 365.125092 90.0 367.138885 13.0 382.611908 16.0 383.135498 999.0 384.139496 61.0 395.135498 19.0 411.130798 109.0 439.127899 216.0 440.148712 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324865 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 100.0165 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324865 SCANS=3326 83.048897 13.0 97.0644 25.0 99.007301 431.0 117.017899 37.0 125.095901 699.0 156.893906 12.0 169.0858 19.0 173.081207 11.0 187.096695 999.0 225.113205 27.0 261.134308 923.0 293.101501 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324866 PEPMASS=273.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:4492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324866 SCANS=3327 50.6348 37.0 50.956501 32.0 51.1227 30.0 52.491299 37.0 52.5009 40.0 54.026901 34.0 55.0858 34.0 55.9804 36.0 58.858799 39.0 59.515598 36.0 60.032299 35.0 64.883904 35.0 70.325996 42.0 77.048698 45.0 81.863503 38.0 87.0084 235.0 89.126099 40.0 90.413498 45.0 94.453003 41.0 99.0448 44.0 99.347099 36.0 101.262398 38.0 107.841202 37.0 110.494301 41.0 111.008698 999.0 112.011902 67.0 126.988701 56.0 128.609695 41.0 143.035004 186.0 154.983704 54.0 173.009094 109.0 173.045807 66.0 180.005203 39.0 195.0439 38.0 205.0354 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324867 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324867 SCANS=3328 54.7985 104.0 55.804699 107.0 59.0131 468.0 61.983898 97.0 64.034698 102.0 64.276901 130.0 66.1101 130.0 66.715897 104.0 71.013199 319.0 73.028801 172.0 81.1213 114.0 82.018402 102.0 87.008301 452.0 87.961998 110.0 89.023903 618.0 91.913597 167.0 101.0243 273.0 111.020203 150.0 113.0242 186.0 117.019203 999.0 119.035004 220.0 127.001297 123.0 176.977798 283.0 184.192703 116.0 208.954697 123.0 225.547195 134.0 234.933105 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324868 PEPMASS=480.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 301.1886 Da; putative annotation: N/A; putative formula: C15H27NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RZM_GW-9591-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run664:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324868 SCANS=3329 53.791401 16.0 55.018299 43.0 55.833302 19.0 58.005299 64.0 59.013199 361.0 60.464699 17.0 71.013298 990.0 72.9925 70.0 80.964203 18.0 85.029099 72.0 87.0084 67.0 89.024101 927.0 89.768097 16.0 90.379402 16.0 95.013702 42.0 99.008698 999.0 101.0243 100.0 113.024498 170.0 119.034798 76.0 125.0243 70.0 143.035095 72.0 149.0457 30.0 151.003296 35.0 153.330093 20.0 161.045593 89.0 165.019302 31.0 179.056198 403.0 300.059113 57.0 300.181091 112.0 311.493195 21.0 318.069397 26.0 331.643799 19.0 367.821198 21.0 432.125 24.0 451.980804 23.0 480.12439 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324869 PEPMASS=315.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 136.0618 Da; putative annotation: N/A; putative formula: C3H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324869 SCANS=3330 59.012402 11.0 106.0411 10.0 109.028198 111.0 120.441704 11.0 121.028297 29.0 135.044098 999.0 136.047394 11.0 137.059799 19.0 146.036606 21.0 147.044998 10.0 149.059906 17.0 159.044006 10.0 161.023605 99.0 161.059906 111.0 179.034195 810.0 180.037003 11.0 181.049606 47.0 205.049393 13.0 225.091904 11.0 240.042801 50.0 241.050797 43.0 241.123306 342.0 255.066605 120.0 256.073608 16.0 267.102509 57.0 271.0979 64.0 271.127197 11.0 285.11319 50.0 297.077515 10.0 297.111908 17.0 315.052185 17.0 315.087799 96.0 315.124512 167.0 315.180908 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324870 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:5964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324870 SCANS=3331 36.966 666.0 43.2393 285.0 44.997002 285.0 59.012001 999.0 61.9841 285.0 69.034103 285.0 71.008598 666.0 73.027702 666.0 81.030296 285.0 83.013298 666.0 89.024002 333.0 90.216103 285.0 91.022797 285.0 97.029198 285.0 99.040001 285.0 101.0233 999.0 113.023697 285.0 115.036201 285.0 119.033203 666.0 124.076599 285.0 126.9991 285.0 128.035507 285.0 131.031403 285.0 143.030106 333.0 155.072693 285.0 161.046295 666.0 166.973007 333.0 170.990402 666.0 179.055603 333.0 180.969498 285.0 183.072205 285.0 185.041794 285.0 201.010696 285.0 205.031693 285.0 209.161606 285.0 217.101593 285.0 221.070602 999.0 222.575607 285.0 223.0728 285.0 227.023804 285.0 228.081696 285.0 229.005905 285.0 247.044998 285.0 247.1577 285.0 251.008194 285.0 259.024689 285.0 263.075714 285.0 276.963409 285.0 317.082611 285.0 334.968689 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324871 PEPMASS=563.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A5 (delta mass: 46.0148 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324871 SCANS=3332 119.0354 28.0 132.020493 21.0 149.042404 11.0 160.0168 156.0 175.040405 999.0 179.054306 68.0 193.0522 122.0 248.642303 14.0 337.096405 23.0 341.109589 61.0 517.155579 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324872 PEPMASS=620.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 458.2607 Da; putative annotation: N/A; putative formula: C34H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_GC7_01_8418:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324872 SCANS=3333 101.020401 26.0 122.020897 82.0 134.0578 202.0 144.0457 96.0 158.061996 97.0 162.054703 999.0 162.165604 48.0 164.032196 79.0 209.087997 63.0 213.0952 76.0 236.111404 132.0 245.073395 62.0 290.160492 56.0 308.088287 47.0 356.171112 100.0 357.146698 65.0 380.19751 55.0 398.184906 79.0 443.215698 53.0 444.23999 82.0 451.111298 47.0 453.024292 49.0 500.227203 146.0 529.260803 68.0 543.259216 83.0 559.280273 84.0 603.286926 48.0 620.319824 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324873 PEPMASS=527.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 200.1512 Da; putative annotation: N/A; putative formula: C10H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324873 SCANS=3334 71.048798 60.0 73.028099 17.0 87.007202 65.0 99.043701 13.0 109.0644 32.0 111.080101 184.0 123.0802 11.0 124.051498 11.0 139.075195 16.0 147.080093 12.0 149.095901 262.0 151.111603 17.0 163.111801 10.0 175.111801 105.0 177.090897 16.0 189.127502 83.0 192.115097 12.0 193.122604 27.0 209.117798 18.0 210.125397 80.0 215.143402 21.0 237.1129 25.0 250.157303 33.0 269.139404 352.0 295.154999 18.0 309.170593 223.0 327.181213 999.0 381.229187 12.0 399.238708 37.0 421.259613 20.0 439.269989 79.0 491.301514 28.0 509.311493 26.0 527.322876 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324874 PEPMASS=629.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 452.3306 Da; putative annotation: N/A; putative formula: C31H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:5395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324874 SCANS=3335 61.987 15.0 74.023399 46.0 99.055199 24.0 143.045303 247.0 170.033707 14.0 177.033401 999.0 469.334015 73.0 485.313599 21.0 551.388123 10.0 595.378174 10.0 629.362915 17.0 629.516296 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324875 PEPMASS=207.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C4_70:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324875 SCANS=3336 57.974602 14.0 104.037697 33.0 117.045799 104.0 119.053596 14.0 148.000504 13.0 148.009903 999.0 148.022003 38.0 163.021805 18.0 163.033401 959.0 207.023499 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324876 PEPMASS=243.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 133.1452 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_2_of_4_MeOHExt__Run51:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324876 SCANS=3337 66.0336 39.0 82.028397 43.0 108.044197 21.0 110.023499 999.0 111.018799 84.0 111.026802 35.0 117.017899 17.0 122.023697 26.0 130.086304 56.0 138.018295 15.0 140.034195 153.0 152.034302 259.0 153.029297 129.0 182.045395 15.0 199.181 37.0 200.055893 626.0 201.058899 41.0 242.175995 23.0 243.062195 379.0 243.171494 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324877 PEPMASS=1261.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 904.5044 Da; putative annotation: N/A; putative formula: C46H72N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:7495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324877 SCANS=3338 73.828697 44.0 81.881203 39.0 96.119698 39.0 164.040604 42.0 179.109695 53.0 245.155807 124.0 289.145386 49.0 311.205292 57.0 313.219086 157.0 339.199402 243.0 357.208496 999.0 624.264893 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324878 PEPMASS=675.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AICA ribonucleotide CollisionEnergy:102040 (delta mass: 338.0615 Da; putative annotation: N/A; putative formula: C12H22N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_E1-E12_NEG:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324878 SCANS=3339 78.955002 20.0 78.9562 21.0 78.958603 502.0 96.965897 22.0 96.969101 441.0 125.046303 76.0 150.979507 81.0 158.925293 10.0 173.523605 25.0 211.000595 144.0 294.048309 37.0 337.021088 23.0 337.032288 31.0 337.054504 999.0 338.057892 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324879 PEPMASS=836.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 68.0596 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-3_Neg_high:scan:8726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324879 SCANS=3340 140.010406 20.0 196.035507 15.0 196.037003 16.0 281.244293 24.0 281.246796 30.0 281.249298 23.0 282.244507 16.0 282.247009 30.0 282.249512 43.0 282.252106 37.0 282.254608 22.0 283.25 15.0 283.252594 33.0 283.255096 81.0 283.25769 177.0 283.260193 285.0 283.262787 332.0 283.265411 236.0 283.267914 128.0 283.270508 33.0 305.227295 19.0 305.230194 30.0 305.233093 34.0 305.235901 75.0 305.2388 239.0 305.241699 552.0 305.244507 893.0 305.247406 999.0 305.250214 689.0 305.253113 363.0 305.256012 101.0 305.258789 20.0 462.293091 16.0 480.291901 21.0 480.297607 44.0 480.303192 69.0 480.308899 71.0 480.314514 46.0 480.32019 23.0 768.510071 23.0 768.521484 78.0 768.53302 160.0 768.544373 248.0 768.555908 250.0 768.567322 162.0 768.578674 79.0 768.59021 22.0 776.57843 17.0 776.590027 25.0 776.601624 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324880 PEPMASS=500.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Isopropylmalic acid (delta mass: 325.165 Da; putative annotation: N/A; putative formula: C16H19N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324880 SCANS=3341 85.067497 42.0 113.062103 82.0 115.040703 158.0 129.061096 13.0 131.072693 25.0 157.050797 49.0 175.061295 999.0 324.160614 19.0 408.107697 13.0 410.12381 28.0 410.15799 11.0 426.197693 14.0 426.229309 34.0 454.120514 10.0 456.260101 36.0 500.240387 40.0 500.2677 73.0 500.304596 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324881 PEPMASS=214.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 36.9795 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324881 SCANS=3342 50.509998 11.0 56.480701 11.0 57.033001 22.0 59.012402 18.0 71.012299 15.0 71.568604 59.0 76.233299 11.0 85.027901 53.0 99.007301 137.0 100.010696 15.0 129.018097 999.0 130.0215 133.0 132.0103 18.0 134.005798 22.0 141.017197 11.0 154.945801 88.0 159.028 82.0 172.956497 26.0 177.039307 471.0 178.043106 100.0 213.016495 224.0 213.149506 59.0 213.185303 880.0 213.963898 88.0 214.019608 66.0 214.152802 17.0 214.188705 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324882 PEPMASS=227.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid (delta mass: 59.9789 Da; putative annotation: N/A; putative formula: N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324882 SCANS=3343 69.008499 41.0 69.008797 93.0 69.009003 150.0 69.0093 164.0 69.009598 111.0 69.009804 57.0 71.013 44.0 71.013298 87.0 71.013603 131.0 71.013802 125.0 71.014099 78.0 71.014397 36.0 96.019302 81.0 96.019798 184.0 96.020203 295.0 96.020699 319.0 96.021103 216.0 96.021599 112.0 97.003899 41.0 97.004402 61.0 97.004799 55.0 97.005302 34.0 112.987297 59.0 112.9879 95.0 112.988503 103.0 112.988998 70.0 112.989601 36.0 124.013298 117.0 124.014 390.0 124.014603 713.0 124.015297 999.0 124.0159 854.0 124.016602 519.0 124.017197 210.0 124.017899 61.0 125.018097 59.0 125.0187 79.0 125.019402 64.0 125.020103 38.0 142.025803 48.0 142.026596 41.0 167.018494 100.0 167.019501 246.0 167.020599 404.0 167.021606 462.0 167.022598 324.0 167.023605 175.0 167.024704 55.0 168.024094 37.0 168.025208 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324883 PEPMASS=525.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric Acid - 40.0 eV (delta mass: 358.0389 Da; putative annotation: N/A; putative formula: C13H15N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324883 SCANS=3344 69.008499 20.0 69.008797 50.0 69.009003 82.0 69.0093 93.0 69.009598 64.0 69.009903 33.0 96.019302 64.0 96.019798 147.0 96.020203 237.0 96.020699 257.0 96.021103 174.0 96.021599 90.0 96.022003 27.0 97.003899 30.0 97.004303 45.0 97.004799 42.0 97.005302 26.0 124.012703 34.0 124.013298 123.0 124.014 397.0 124.014702 719.0 124.015297 999.0 124.015999 844.0 124.016602 509.0 124.017303 199.0 124.017899 55.0 124.0186 20.0 125.017998 32.0 125.0186 43.0 125.019302 34.0 125.019897 20.0 133.985001 23.0 142.0242 25.0 142.024994 46.0 142.025803 65.0 142.026596 57.0 142.027405 35.0 167.017502 54.0 167.0186 197.0 167.019608 463.0 167.020599 753.0 167.021606 842.0 167.022705 582.0 167.023697 309.0 167.024704 92.0 167.025696 28.0 168.022797 31.0 168.023895 51.0 168.024902 56.0 168.025894 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324884 PEPMASS=204.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uric acid (delta mass: 37.9689 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324884 SCANS=3345 69.008499 51.0 69.008797 101.0 69.009102 152.0 69.0093 146.0 69.009598 91.0 69.009903 41.0 96.018898 29.0 96.019402 97.0 96.019798 200.0 96.020203 310.0 96.020699 312.0 96.021103 201.0 96.021599 96.0 97.003403 28.0 97.003899 53.0 97.004303 75.0 97.004799 66.0 97.005302 40.0 124.012604 35.0 124.013298 126.0 124.013901 404.0 124.014603 725.0 124.015198 999.0 124.0159 836.0 124.016602 502.0 124.017197 194.0 124.017899 53.0 125.017403 34.0 125.017998 60.0 125.0187 79.0 125.019402 62.0 125.019997 36.0 125.024002 31.0 125.024696 35.0 142.024902 37.0 142.025696 53.0 142.026505 47.0 142.027298 29.0 166.833405 36.0 166.834503 29.0 167.018402 96.0 167.019394 246.0 167.020401 407.0 167.0215 476.0 167.022507 340.0 167.023499 187.0 167.024506 61.0 168.024002 42.0 168.025101 46.0 168.026093 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324885 PEPMASS=486.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine; LC-tDDA; CE10 (delta mass: 204.09 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324885 SCANS=3346 108.019402 21.0 114.056801 12.0 130.087799 19.0 133.016205 55.0 150.042496 733.0 164.072601 16.0 186.126907 16.0 282.083588 999.0 283.165985 19.0 317.149689 40.0 327.122406 26.0 486.120209 25.0 486.228088 78.0 486.259888 38.0 486.277008 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324886 PEPMASS=300.749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 41.7265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324886 SCANS=3347 62.963501 23.0 71.012901 10.0 78.958603 999.0 92.043701 14.0 92.927803 260.0 94.924896 142.0 96.969498 153.0 120.954102 93.0 138.906601 13.0 138.966003 19.0 152.9823 54.0 168.031693 142.0 170.995102 11.0 240.982697 12.0 241.007706 314.0 242.0112 33.0 242.075699 227.0 242.098694 18.0 243.013901 15.0 243.080704 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324887 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 174.0523 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:4794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324887 SCANS=3348 59.013199 33.0 71.013397 69.0 73.028999 88.0 83.049797 18.0 85.028999 21.0 89.0242 146.0 93.034401 188.0 99.008698 34.0 99.044899 27.0 101.024399 53.0 109.028999 16.0 111.044998 103.0 113.024498 70.0 119.035004 60.0 129.018997 20.0 131.034805 11.0 137.024399 70.0 143.035202 39.0 155.034805 81.0 161.024307 18.0 161.045502 71.0 173.045395 999.0 179.035202 26.0 179.056107 111.0 191.056107 203.0 306.014008 10.0 341.108795 961.0 353.088715 26.0 515.15387 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324888 PEPMASS=522.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 211.0617 Da; putative annotation: N/A; putative formula: C7H10N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:15-2:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324888 SCANS=3349 61.9883 37.0 71.0252 146.0 91.055496 32.0 146.061295 40.0 147.045395 114.0 163.087906 67.0 164.072006 126.0 175.088196 178.0 206.544006 44.0 210.054596 12.0 250.123901 27.0 311.139496 999.0 522.200928 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324889 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Oxononanoic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324889 SCANS=3350 57.0331 40.0 60.839401 11.0 60.841999 17.0 69.032997 10.0 99.080101 10.0 111.080299 51.0 125.095901 44.0 127.111702 95.0 153.091202 86.0 157.085999 23.0 171.101807 999.0 187.096298 15.0 197.116898 11.0 215.0103 44.0 215.092606 80.0 215.128296 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324890 PEPMASS=1025.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 684.2335 Da; putative annotation: N/A; putative formula: C39H44N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324890 SCANS=3351 71.013298 32.0 71.013901 34.0 71.014503 23.0 89.022102 26.0 89.022903 63.0 89.023697 103.0 89.024498 114.0 89.025299 79.0 89.0261 42.0 101.022797 24.0 101.023697 37.0 101.024696 39.0 101.025597 25.0 113.023102 29.0 113.0242 39.0 113.025299 32.0 119.032303 31.0 119.033501 53.0 119.034798 69.0 119.036003 54.0 119.037201 32.0 143.033005 24.0 143.034607 33.0 143.036301 27.0 161.043106 35.0 161.044998 50.0 161.046997 43.0 161.048904 26.0 179.048904 31.0 179.051102 98.0 179.053406 176.0 179.055695 242.0 179.057999 202.0 179.060196 121.0 179.0625 46.0 341.082886 33.0 341.088806 105.0 341.094788 353.0 341.1008 678.0 341.106812 999.0 341.112701 919.0 341.118713 572.0 341.124695 252.0 341.130615 69.0 341.136597 24.0 342.100586 32.0 342.106689 54.0 342.112701 67.0 342.118713 50.0 342.124695 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324891 PEPMASS=557.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 211.0245 Da; putative annotation: N/A; putative formula: C5H10NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090012:yeast_RP_ACN_DDA_neg_1:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324891 SCANS=3352 78.959099 999.0 78.960999 15.0 78.972801 11.0 87.814102 11.0 92.448196 11.0 96.969597 299.0 113.252296 11.0 134.047302 99.0 138.980301 18.0 150.979904 43.0 158.9254 185.0 174.979996 13.0 176.935593 36.0 192.0065 21.0 200.935699 17.0 205.576996 11.0 210.017899 54.0 211.000702 27.0 230.946198 24.0 272.957001 36.0 289.983185 31.0 303.292114 26.0 312.762787 11.0 328.044586 18.0 346.055908 656.0 346.080902 20.0 408.010986 50.0 426.020203 20.0 557.081787 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324892 PEPMASS=397.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 90.9802 Da; putative annotation: N/A; putative formula: CH2NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324892 SCANS=3353 50.685398 21.0 55.937599 19.0 67.173698 356.0 68.294899 26.0 74.0242 167.0 81.229897 21.0 86.0242 129.0 97.948799 123.0 97.954498 23.0 99.056099 106.0 100.003998 22.0 105.996399 25.0 106.731796 24.0 127.0513 31.0 128.035095 740.0 143.045898 999.0 145.062103 27.0 146.0457 94.0 153.066406 56.0 160.007095 294.0 167.045898 100.0 171.077698 27.0 175.018097 88.0 177.033997 58.0 179.045898 267.0 179.232407 22.0 185.056107 28.0 197.056305 52.0 210.087997 333.0 254.077606 282.0 272.088196 259.0 288.06601 48.0 304.060303 56.0 306.0755 326.0 397.226288 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324893 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 2.4228 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S018:scan:7407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324893 SCANS=3354 101.026703 105.0 113.024002 50.0 113.059303 75.0 119.031601 26.0 119.039101 156.0 125.024696 999.0 126.026901 133.0 133.044998 27.0 149.026398 86.0 161.042404 89.0 162.028198 89.0 176.058502 124.0 204.977798 67.0 225.087296 157.0 283.112915 79.0 284.123291 176.0 286.094513 79.0 287.057098 40.0 287.075287 789.0 287.162506 119.0 288.089691 40.0 288.161713 40.0 288.941711 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324894 PEPMASS=672.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 493.4143 Da; putative annotation: N/A; putative formula: C31H51N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324894 SCANS=3355 50.494598 174.0 56.935101 153.0 59.012199 891.0 71.012299 702.0 71.264603 144.0 84.747398 153.0 86.418297 160.0 89.022797 999.0 93.032997 165.0 101.022797 638.0 113.022697 221.0 119.033501 315.0 122.219597 180.0 124.218498 159.0 133.647598 206.0 157.808197 182.0 208.298203 159.0 294.28299 169.0 301.484589 160.0 354.338013 230.0 479.772003 206.0 492.404205 260.0 496.167389 216.0 505.882812 189.0 538.238281 212.0 672.465088 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324895 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324895 SCANS=3356 51.986698 30.0 57.0331 31.0 57.348598 28.0 59.009602 41.0 59.012501 872.0 60.155899 26.0 60.621899 28.0 61.603699 29.0 61.987 30.0 62.988701 24.0 67.182999 24.0 67.400299 23.0 67.901802 28.0 69.0336 37.0 71.012398 495.0 72.991699 899.0 73.028 248.0 75.007301 141.0 78.371201 26.0 78.858803 29.0 85.008598 28.0 85.023102 44.0 85.028 616.0 87.0075 62.0 89.022797 346.0 92.926598 55.0 95.012398 130.0 96.958702 101.0 99.0075 49.0 101.022903 275.0 103.002296 366.0 108.545898 26.0 113.015198 65.0 113.023003 999.0 113.030701 60.0 129.018204 62.0 131.033707 185.0 131.866898 28.0 133.013107 102.0 135.029007 54.0 157.012802 73.0 161.025803 36.0 161.046402 31.0 165.039505 103.0 175.0242 100.0 193.034805 495.0 198.662399 41.0 240.687698 32.0 247.026703 44.0 355.087311 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324896 PEPMASS=477.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 135.9333 Da; putative annotation: N/A; putative formula: N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324896 SCANS=3357 89.023598 20.0 113.027603 15.0 119.034401 45.0 131.032593 18.0 133.017593 14.0 134.026398 21.0 135.012497 14.0 135.029999 184.0 149.053604 15.0 161.045197 30.0 179.055099 134.0 236.958496 24.0 295.111511 47.0 338.984589 11.0 341.107788 999.0 342.108612 22.0 342.127106 15.0 379.076904 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324897 PEPMASS=386.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trehalose CollisionEnergy:102040 (delta mass: 45.8584 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:13141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324897 SCANS=3358 59.013302 151.0 61.023602 23.0 63.348499 26.0 71.013397 353.0 72.992897 41.0 87.008698 38.0 89.0242 999.0 92.220703 148.0 101.024498 438.0 113.024696 273.0 119.028397 16.0 119.035103 656.0 131.035004 61.0 140.265198 26.0 143.035095 156.0 145.494003 22.0 149.045502 69.0 161.045807 248.0 162.8936 164.0 172.952606 26.0 179.042297 16.0 179.056396 711.0 184.4758 26.0 341.109802 984.0 359.459412 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324898 PEPMASS=621.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 532.2877 Da; putative annotation: N/A; putative formula: C39H36N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-1-E059_IR002_275:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324898 SCANS=3359 58.004299 16.0 59.0121 999.0 71.0121 382.0 72.991203 12.0 83.012199 13.0 85.027901 55.0 87.006897 14.0 89.022697 222.0 95.0121 31.0 101.022697 175.0 113.022797 115.0 119.033203 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324899 PEPMASS=670.491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 581.4663 Da; putative annotation: N/A; putative formula: C35H67NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:7444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324899 SCANS=3360 54.493 24.0 55.017502 23.0 57.439999 14.0 58.004601 32.0 59.012501 999.0 61.264198 16.0 71.012497 535.0 72.991699 73.0 73.028297 20.0 74.501297 31.0 78.957703 79.0 83.012703 31.0 85.028198 64.0 89.023102 341.0 95.012604 19.0 101.023102 260.0 113.023102 122.0 116.687401 16.0 119.0336 229.0 143.0336 41.0 152.9944 31.0 161.045197 27.0 163.323303 18.0 169.159103 102.0 179.055405 67.0 215.164703 58.0 240.196793 48.0 253.216293 22.0 490.4263 505.0 491.42981 24.0 508.43689 230.0 661.055481 25.0 670.490417 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324900 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 173.1625 Da; putative annotation: N/A; putative formula: C7H19N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324900 SCANS=3361 128.0504 999.0 128.055405 22.0 128.058395 17.0 128.061005 11.0 130.087097 283.0 146.060806 15.0 172.040207 440.0 172.097702 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324901 PEPMASS=369.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 176.0322 Da; putative annotation: D-Galacturonic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:52 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324901 SCANS=3362 50.217701 53.0 53.926498 46.0 57.033199 126.0 59.012501 526.0 68.168198 57.0 69.625 64.0 69.710403 94.0 69.7145 177.0 71.012497 614.0 72.991798 999.0 73.028099 442.0 75.007401 94.0 78.957703 65.0 83.012497 98.0 85.028198 597.0 89.023102 113.0 95.012497 146.0 96.781097 82.0 96.968597 71.0 99.007896 120.0 101.023399 175.0 103.002197 63.0 113.023102 859.0 115.002403 130.0 126.470299 57.0 129.018005 171.0 131.033798 415.0 157.013 149.0 175.023697 841.0 185.357803 63.0 193.017105 80.0 193.034393 983.0 369.066986 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324902 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_18:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324902 SCANS=3363 59.012402 999.0 71.012398 286.0 72.991699 10.0 73.028099 31.0 85.028198 25.0 89.023003 279.0 101.023201 40.0 103.039001 25.0 119.033798 10.0 127.039101 31.0 141.016098 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324903 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 130.063 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324903 SCANS=3364 58.755199 41.0 59.013199 517.0 62.620098 46.0 69.134804 39.0 71.0131 203.0 71.495796 46.0 86.355904 45.0 89.023499 180.0 101.023598 152.0 101.060204 110.0 108.824699 47.0 113.024002 69.0 119.034103 113.0 129.054993 104.0 147.054092 56.0 147.065308 562.0 173.542801 378.0 185.286499 50.0 309.117889 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324904 PEPMASS=555.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 284.1045 Da; putative annotation: 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone; putative formula: C17H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324904 SCANS=3365 59.013199 25.0 97.029404 11.0 117.033997 17.0 119.049896 13.0 121.029297 17.0 123.008797 11.0 124.016502 129.0 136.016296 14.0 139.039902 41.0 145.029297 28.0 152.011307 527.0 165.019104 47.0 173.060303 52.0 184.000504 17.0 210.068207 69.0 237.054703 32.0 238.063293 130.0 253.086807 124.0 256.074097 37.0 271.09729 999.0 283.096802 22.0 333.101807 10.0 339.325714 13.0 555.393127 14.0 555.47467 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324905 PEPMASS=395.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.1093 Da; putative annotation: N/A; putative formula: C7H17N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324905 SCANS=3366 56.040901 26.0 57.945099 30.0 59.013599 57.0 71.013702 114.0 72.992897 109.0 75.008598 125.0 82.6129 34.0 85.029297 254.0 87.0084 54.0 89.024399 88.0 92.065002 43.0 93.079002 30.0 95.013901 87.0 96.960098 79.0 99.008797 31.0 103.003098 43.0 110.485397 36.0 113.024399 999.0 115.0037 61.0 133.014008 104.0 157.013504 48.0 172.014099 31.0 175.024597 202.0 175.1129 338.0 193.035599 77.0 219.103302 67.0 281.863312 35.0 309.396301 34.0 327.145813 289.0 376.198914 35.0 387.404999 33.0 395.194397 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324906 PEPMASS=815.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 636.3886 Da; putative annotation: N/A; putative formula: C36H52N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324906 SCANS=3367 58.0047 42.0 58.6814 24.0 59.0098 43.0 59.0126 641.0 60.342602 25.0 67.681801 161.0 71.012604 561.0 72.410698 24.0 72.991997 49.0 73.658501 25.0 85.028099 33.0 87.007698 60.0 89.023201 999.0 91.874603 24.0 94.305901 27.0 95.012901 31.0 101.023201 504.0 113.0233 275.0 119.033798 496.0 131.034302 63.0 143.034103 113.0 144.675003 28.0 149.044205 53.0 161.044403 104.0 178.232697 27.0 179.055298 395.0 198.766907 28.0 235.479797 26.0 238.283203 23.0 248.079895 28.0 442.478912 29.0 474.732513 26.0 589.375122 31.0 687.21228 31.0 769.438416 567.0 815.438782 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324907 PEPMASS=343.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Enterolactone (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-02:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324907 SCANS=3368 59.0131 13.0 76.022003 26.0 107.050102 168.0 119.050102 85.0 121.065804 75.0 131.050201 20.0 133.066101 21.0 145.065704 33.0 147.045303 17.0 165.055695 70.0 189.055801 114.0 190.059006 15.0 247.206894 16.0 251.108002 13.0 253.123703 205.0 254.126907 48.0 297.113495 999.0 298.116913 243.0 299.118988 17.0 309.207794 13.0 327.218903 21.0 343.212891 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324908 PEPMASS=591.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 296.1405 Da; putative annotation: N/A; putative formula: C13H21N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324908 SCANS=3369 83.050003 580.0 84.053299 37.0 93.034302 17.0 95.050003 12.0 189.092102 999.0 190.095505 118.0 251.165405 18.0 271.024506 21.0 295.133789 419.0 296.137207 74.0 300.027496 129.0 301.035095 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324909 PEPMASS=543.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324909 SCANS=3370 57.033901 46.0 58.492901 20.0 58.855801 18.0 67.423401 16.0 68.102303 19.0 75.184799 16.0 76.008102 18.0 83.049698 21.0 89.024002 19.0 91.262703 16.0 91.912598 28.0 102.1922 19.0 109.029404 76.0 111.684601 23.0 116.530098 17.0 118.267197 19.0 119.034698 27.0 121.029503 120.0 123.008598 48.0 123.364403 20.0 125.0242 79.0 126.925102 24.0 135.045197 24.0 145.029297 54.0 161.060593 28.0 165.055603 999.0 166.058807 96.0 166.998398 23.0 169.014206 192.0 174.485794 21.0 179.071198 523.0 180.074799 42.0 203.071198 22.0 205.086899 66.0 223.097397 44.0 225.053101 39.0 230.465195 19.0 273.288788 22.0 275.019989 27.0 300.99881 48.0 325.107697 35.0 327.123505 56.0 340.059204 22.0 345.134003 883.0 346.138092 201.0 347.090088 136.0 348.093414 33.0 425.703888 23.0 458.171692 21.0 507.185486 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324910 PEPMASS=433.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 228.0243 Da; putative annotation: N/A; putative formula: C5H4N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:4539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324910 SCANS=3371 52.327599 55.0 57.882599 56.0 61.502602 66.0 63.5919 57.0 65.815102 56.0 68.002403 61.0 70.213303 59.0 73.386902 56.0 78.0485 56.0 79.704903 56.0 87.008499 179.0 91.914398 249.0 97.769501 65.0 107.390404 62.0 111.008698 999.0 112.012199 80.0 132.990204 65.0 143.035004 203.0 149.9496 62.0 173.008896 118.0 205.035294 608.0 278.579712 68.0 293.400299 65.0 342.584595 84.0 387.650604 86.0 410.276489 63.0 419.622314 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324911 PEPMASS=437.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 264.0221 Da; putative annotation: N/A; putative formula: C9H13O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324911 SCANS=3372 51.3433 16.0 52.029301 17.0 55.180401 18.0 73.028999 60.0 83.050003 21.0 85.029099 21.0 91.913696 74.0 93.034401 226.0 96.959999 22.0 99.008499 46.0 101.024399 21.0 109.710701 19.0 111.045097 169.0 125.488098 20.0 128.467804 18.0 133.981201 18.0 137.024506 85.0 141.452606 19.0 143.034897 47.0 149.040802 24.0 155.034897 122.0 173.045395 999.0 174.048798 95.0 190.983307 28.0 214.4478 20.0 216.962006 21.0 241.032898 272.0 242.037903 21.0 252.983704 24.0 263.015411 37.0 278.670288 22.0 329.92981 19.0 369.0802 384.0 370.082611 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324912 PEPMASS=829.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-oleoyl-phosphatidylglycerol (delta mass: 81.9917 Da; putative annotation: N/A; putative formula: CH-2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_72.147:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324912 SCANS=3373 152.996399 20.0 255.233994 155.0 281.24939 425.0 327.237 10.0 391.225891 18.0 465.257507 12.0 483.269592 28.0 744.513672 64.0 747.515381 999.0 766.524902 16.0 769.532471 13.0 829.504211 189.0 829.576599 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324913 PEPMASS=91.0037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 1.9793 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2402:190928-15_S9-SPE-Neg-MS1DD_NC3:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324913 SCANS=3374 59.0135 69.0 60.9599 25.0 69.390404 40.0 73.011398 69.0 73.777 28.0 74.990601 79.0 76.618698 23.0 89.024498 999.0 90.027702 54.0 90.933899 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324914 PEPMASS=941.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 462.1151 Da; putative annotation: N/A; putative formula: C27H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324914 SCANS=3375 107.013702 12.0 108.021599 29.0 124.016998 21.0 137.024506 31.0 145.029495 24.0 151.003601 80.0 152.011505 50.0 153.018799 18.0 163.003601 20.0 164.011993 18.0 178.998596 66.0 203.034607 12.0 214.027206 66.0 227.034698 11.0 242.0224 78.0 243.029907 29.0 259.024902 73.0 270.016815 113.0 271.024994 521.0 287.019806 307.0 288.028687 13.0 299.019501 12.0 316.022491 647.0 317.030304 54.0 461.109406 63.0 479.083313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324915 PEPMASS=899.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100974 Myricetin-3-Xyloside|Myrc-3-Xyl (delta mass: 450.0793 Da; putative annotation: N/A; putative formula: C15H31O5PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324915 SCANS=3376 124.016502 26.0 137.024704 14.0 151.003601 51.0 164.011505 18.0 178.998703 48.0 203.035599 12.0 214.027298 57.0 232.037903 13.0 242.022202 65.0 243.030197 27.0 259.024811 63.0 270.017395 102.0 271.024994 484.0 287.019897 296.0 288.027802 19.0 316.022491 686.0 317.03009 31.0 449.072906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324916 PEPMASS=351.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 172.0359 Da; putative annotation: N/A; putative formula: C4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_10:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324916 SCANS=3377 59.012199 999.0 69.439102 92.0 71.012199 527.0 74.900398 80.0 89.022903 726.0 94.725601 83.0 101.022903 358.0 111.939697 89.0 113.023003 157.0 179.054901 210.0 197.608002 572.0 304.223389 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324917 PEPMASS=365.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100898 Adenosine 3'-monophosphate|3'-AMP|3'-Adenylic acid|Synadenylic acid|3'-Adenosine monophosphate|AMP 3'-phosphate (delta mass: 18.9732 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:3276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324917 SCANS=3378 78.9589 999.0 96.969498 101.0 107.037697 29.0 110.035202 39.0 134.047195 347.0 192.989899 52.0 203.080505 53.0 211.002304 422.0 272.960999 62.0 346.058014 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324918 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 45.0725 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:9240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324918 SCANS=3379 58.262199 50.0 59.012901 166.0 59.335499 56.0 61.987202 253.0 63.855999 53.0 71.013 87.0 89.023003 130.0 97.016197 83.0 101.023598 72.0 154.123901 75.0 155.016693 56.0 165.128098 206.0 181.071106 999.0 182.080505 292.0 183.138199 437.0 183.574097 51.0 208.134293 104.0 209.117798 306.0 225.926895 72.0 226.050507 152.0 226.069702 107.0 226.089005 129.0 226.144608 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324919 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 92.0263 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324919 SCANS=3380 59.012699 365.0 61.987301 211.0 71.012901 228.0 74.845001 83.0 77.970001 105.0 87.007202 107.0 89.023804 485.0 101.023399 162.0 109.028503 999.0 110.022202 87.0 113.023399 222.0 119.034203 116.0 130.086594 183.0 271.166412 552.0 277.031799 95.0 403.241913 142.0 433.13739 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324920 PEPMASS=209.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324920 SCANS=3381 78.958397 15.0 108.021698 37.0 109.029404 23.0 121.029701 66.0 122.037598 77.0 123.045403 343.0 136.016907 49.0 137.024399 17.0 149.061005 96.0 151.040298 762.0 165.001404 11.0 165.037994 14.0 165.056 26.0 165.092499 44.0 177.019806 11.0 177.055801 20.0 181.087204 116.0 191.072006 23.0 194.022095 28.0 209.0466 51.0 209.082199 999.0 209.116196 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324921 PEPMASS=175.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ala (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324921 SCANS=3382 73.040604 21.0 88.040298 526.0 101.071999 53.0 131.082504 11.0 132.086304 36.0 145.061905 999.0 146.960999 10.0 157.061996 16.0 175.072296 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324922 PEPMASS=269.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 72.0566 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324922 SCANS=3383 55.733398 44.0 59.012299 119.0 72.159698 51.0 87.043503 258.0 96.958504 80.0 105.292297 49.0 137.022903 78.0 138.031006 103.0 138.191605 50.0 166.998505 63.0 181.013199 55.0 182.020905 600.0 197.044495 999.0 201.112701 321.0 225.113495 73.0 237.042603 51.0 254.042297 50.0 269.066895 143.0 269.102905 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324923 PEPMASS=242.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 62.9875 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324923 SCANS=3384 34.966801 102.0 40.999001 29.0 41.997601 29.0 43.016499 34.0 44.996498 29.0 55.018501 29.0 56.993599 29.0 59.012199 999.0 60.012901 29.0 61.014301 29.0 61.801701 29.0 61.987499 702.0 71.009598 288.0 71.289299 29.0 71.732597 29.0 72.990303 29.0 74.988503 29.0 75.992203 29.0 83.012802 34.0 85.023598 68.0 86.021698 29.0 87.0047 68.0 89.021896 707.0 95.013496 34.0 101.026398 68.0 113.020699 136.0 115.969498 29.0 119.037598 34.0 119.940903 29.0 134.0336 29.0 134.921799 29.0 137.025894 29.0 142.000702 29.0 149.040894 29.0 163.048492 29.0 170.067307 29.0 171.023499 29.0 179.047806 68.0 180.070404 29.0 181.158295 29.0 195.931503 29.0 198.111206 29.0 209.990494 29.0 212.0177 29.0 215.009705 29.0 223.917892 29.0 225.137207 34.0 227.060196 29.0 242.045105 34.0 242.211304 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324924 PEPMASS=333.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 145.9237 Da; putative annotation: N/A; putative formula: C3HOP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ138:scan:29 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324924 SCANS=3385 55.208302 78.0 55.208801 126.0 55.209301 134.0 55.209801 98.0 55.2103 44.0 78.900703 62.0 78.901604 102.0 78.902397 116.0 78.903198 96.0 78.904099 54.0 97.990997 53.0 97.992104 95.0 97.993301 118.0 97.9944 104.0 97.995598 62.0 99.945999 71.0 99.947197 158.0 99.948402 282.0 99.9496 317.0 99.950798 208.0 99.952003 81.0 143.9328 119.0 143.934799 428.0 143.936905 753.0 143.938995 999.0 143.940994 782.0 143.9431 452.0 143.945206 152.0 183.926605 74.0 183.929596 119.0 183.932602 133.0 183.935593 111.0 183.938599 67.0 187.919495 65.0 187.922607 236.0 187.925705 421.0 187.928802 557.0 187.9319 434.0 187.934998 248.0 187.938095 79.0 210.6418 57.0 210.645493 103.0 210.649094 130.0 210.652802 121.0 210.656494 82.0 284.35791 64.0 284.363708 109.0 284.369507 128.0 284.375214 108.0 284.381012 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324925 PEPMASS=498.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.077 Da; putative annotation: N/A; putative formula: C11H18NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324925 SCANS=3386 57.0336 15.0 59.013 75.0 71.0131 100.0 72.992401 91.0 73.028702 19.0 85.0289 267.0 87.008301 25.0 89.023903 45.0 95.013397 102.0 96.959702 73.0 101.024002 24.0 103.003304 19.0 113.0242 999.0 114.027397 21.0 115.003403 65.0 121.029297 351.0 129.019104 32.0 131.034805 30.0 133.014099 109.0 134.060898 26.0 135.044998 13.0 157.013702 25.0 175.024597 287.0 178.050903 156.0 260.054901 17.0 297.006805 50.0 297.061096 137.0 297.997894 22.0 318.00351 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324926 PEPMASS=469.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 143.095 Da; putative annotation: N/A; putative formula: C7H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF45_NEG:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324926 SCANS=3387 50.539299 18.0 53.824299 20.0 56.104401 20.0 60.857399 19.0 75.008202 45.0 82.619301 21.0 84.1465 20.0 85.029099 227.0 95.013496 129.0 99.008301 116.0 103.002899 52.0 112.950302 20.0 113.024002 650.0 113.1465 19.0 117.0186 33.0 124.650902 20.0 129.0186 21.0 134.744598 19.0 139.025497 79.0 148.761093 21.0 148.769699 25.0 148.777802 30.0 148.785995 29.0 148.802704 36.0 148.811005 22.0 150.055496 386.0 153.505096 20.0 161.764404 19.0 173.470596 35.0 175.024094 194.0 180.032303 19.0 182.031204 77.0 183.014999 20.0 183.034897 26.0 188.073807 19.0 216.718506 21.0 218.492004 22.0 218.732803 24.0 275.170013 18.0 291.704803 22.0 326.087189 999.0 396.563385 23.0 405.324799 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324927 PEPMASS=447.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_23RM_BESC-285-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run889:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324927 SCANS=3388 59.013199 127.0 71.013397 218.0 74.5728 18.0 75.051201 21.0 82.072403 19.0 85.029099 26.0 89.024101 387.0 101.024399 163.0 113.024399 119.0 119.034897 175.0 121.0298 31.0 123.045197 71.0 131.0354 22.0 143.034607 40.0 154.136597 19.0 161.024506 60.0 179.055801 197.0 198.862595 21.0 263.997192 26.0 285.044586 21.0 341.108795 963.0 387.5737 23.0 447.151093 999.0 447.261597 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324928 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 323.2512 Da; putative annotation: N/A; putative formula: C17H33N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1333:QExHF03_NM_0000153:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324928 SCANS=3389 58.029499 141.0 59.0135 24.0 74.024597 166.0 85.011803 16.0 97.040802 15.0 99.056503 298.0 100.004204 15.0 113.043198 25.0 115.040199 68.0 116.0177 22.0 124.035301 13.0 131.046402 29.0 133.044205 10.0 143.046295 999.0 160.007996 20.0 160.020096 53.0 168.180801 35.0 177.034103 365.0 240.184097 56.0 260.243286 22.0 294.230988 52.0 338.220886 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324929 PEPMASS=529.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 188.1206 Da; putative annotation: N/A; putative formula: C6H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097156_n:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324929 SCANS=3390 50.761398 65.0 51.682999 64.0 57.033199 679.0 59.012501 991.0 62.758999 72.0 67.212402 73.0 71.012299 309.0 73.027901 144.0 77.856102 64.0 85.028099 85.0 89.023003 212.0 98.096802 82.0 99.0439 999.0 101.023003 572.0 110.560997 72.0 112.1017 75.0 113.023201 129.0 119.033699 118.0 121.028397 453.0 125.023201 418.0 143.033798 91.0 153.091202 196.0 161.045105 244.0 169.048996 92.0 181.086197 95.0 205.123398 206.0 233.857895 84.0 235.934906 80.0 253.071899 352.0 469.140106 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324930 PEPMASS=209.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 18.0435 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_2:scan:6664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324930 SCANS=3391 57.033501 51.0 59.012798 64.0 68.997101 10.0 71.012802 89.0 72.992104 20.0 75.007698 31.0 83.012802 26.0 84.020699 33.0 85.012299 14.0 85.028503 999.0 85.0411 20.0 86.0317 42.0 87.007797 64.0 89.0233 96.0 92.994797 12.0 101.023399 15.0 103.002701 30.0 111.007698 47.0 115.002602 19.0 129.018295 119.0 133.013306 149.0 147.0289 57.0 173.008606 23.0 191.018997 282.0 192.022507 13.0 209.029602 346.0 209.0634 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324931 PEPMASS=822.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.5995 Da; putative annotation: N/A; putative formula: C44H75N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324931 SCANS=3392 57.0345 48.0 59.013802 368.0 60.5485 29.0 63.752602 31.0 65.406898 31.0 71.014 575.0 72.017303 34.0 72.905502 31.0 72.993202 453.0 73.029602 109.0 75.008904 459.0 75.7603 30.0 76.656898 28.0 83.014 39.0 84.988297 34.0 85.029602 595.0 86.032898 41.0 87.008904 196.0 89.024498 166.0 95.014 126.0 99.009003 280.0 101.024696 151.0 103.003799 187.0 113.024597 999.0 114.027901 148.0 115.003998 92.0 117.019501 69.0 129.019501 48.0 131.0354 84.0 135.167892 34.0 140.617294 33.0 140.723907 34.0 141.146896 37.0 152.294006 34.0 157.014999 51.0 163.210999 37.0 175.025299 171.0 189.609802 35.0 193.035797 298.0 194.039597 54.0 213.984695 37.0 277.337097 35.0 304.126709 213.0 351.057495 197.0 352.061005 97.0 610.111511 38.0 710.031128 47.0 822.404297 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324932 PEPMASS=620.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate CollisionEnergy:102040 (delta mass: 217.0578 Da; putative annotation: N/A; putative formula: C12H13NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_3:scan:5493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324932 SCANS=3393 58.455399 10.0 58.839199 10.0 63.415001 11.0 65.617897 11.0 66.281601 12.0 73.931 12.0 76.158096 12.0 78.957703 309.0 78.960197 22.0 81.335999 12.0 96.9683 86.0 111.0187 353.0 111.023102 21.0 121.268898 16.0 135.028595 16.0 158.924301 656.0 174.979004 21.0 176.934692 20.0 192.990097 29.0 243.802597 14.0 272.957001 214.0 277.905304 15.0 278.006409 17.0 290.96701 41.0 296.016815 12.0 305.017609 167.0 323.02829 35.0 340.676788 14.0 375.983704 17.0 384.984314 220.0 402.962891 16.0 402.994385 999.0 403.997314 45.0 421.447815 14.0 421.487 15.0 466.690613 13.0 471.739014 15.0 560.587097 14.0 599.102417 14.0 620.052979 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324933 PEPMASS=1045.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 866.4169 Da; putative annotation: N/A; putative formula: C55H50N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:12837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324933 SCANS=3394 59.0131 663.0 69.195602 104.0 70.2304 93.0 71.013199 652.0 73.028801 149.0 83.013397 98.0 85.0289 177.0 87.0084 183.0 89.024002 999.0 91.912804 179.0 101.0242 478.0 113.024399 345.0 113.294601 100.0 119.031097 122.0 119.035103 325.0 125.0243 313.0 131.034698 190.0 143.035004 146.0 149.671204 127.0 161.045395 210.0 172.187393 105.0 179.055801 274.0 181.573593 108.0 205.867706 113.0 206.774094 116.0 221.066696 216.0 230.189606 110.0 277.217285 118.0 293.212494 181.0 305.451996 124.0 327.218109 151.0 427.852997 130.0 470.087891 140.0 644.289978 117.0 652.978271 141.0 872.362915 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324934 PEPMASS=1013.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 686.2419 Da; putative annotation: N/A; putative formula: C39H31N10OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:8211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324934 SCANS=3395 59.013199 30.0 71.013397 13.0 83.049896 138.0 89.0243 39.0 109.029503 44.0 121.029602 176.0 139.785797 10.0 147.045197 70.0 179.071503 70.0 205.086899 642.0 205.096802 17.0 206.090103 77.0 230.624496 11.0 244.616898 10.0 327.123688 999.0 328.126892 180.0 340.095093 35.0 355.118713 111.0 477.176086 193.0 478.17981 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324935 PEPMASS=435.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 176.0637 Da; putative annotation: N/A; putative formula: C6H14N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324935 SCANS=3396 78.9599 26.0 96.973297 258.0 168.990494 76.0 174.047607 116.0 175.048599 155.0 199.018204 83.0 200.009796 83.0 259.032013 657.0 260.032806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324936 PEPMASS=686.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 324.0329 Da; putative annotation: N/A; putative formula: C10H12O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324936 SCANS=3397 78.957603 999.0 96.968102 135.0 111.018402 14.0 138.979004 10.0 150.040695 12.0 150.979004 13.0 211.000397 289.0 280.022308 30.0 323.028107 377.0 362.050507 794.0 363.052887 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324937 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 242.1151 Da; putative annotation: N/A; putative formula: C12H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324937 SCANS=3398 57.032902 12.0 59.013901 144.0 71.011803 14.0 89.026299 15.0 101.023399 107.0 110.062103 17.0 119.037201 18.0 131.035004 13.0 137.098206 38.0 142.974792 195.0 156.991501 55.0 163.060104 56.0 181.071594 999.0 181.089996 77.0 197.119598 242.0 241.087494 17.0 241.106995 331.0 241.119202 153.0 243.1259 34.0 423.150208 34.0 423.18631 22.0 423.210785 34.0 423.22641 22.0 423.244385 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324938 PEPMASS=1002.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 175.096 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324938 SCANS=3399 101.023499 70.0 113.023598 43.0 119.034103 21.0 125.023598 16.0 131.034103 10.0 131.081696 98.0 143.033905 50.0 161.044495 43.0 173.5401 148.0 174.087296 53.0 179.054993 136.0 203.054794 20.0 221.065704 67.0 323.096588 27.0 341.1073 118.0 365.107086 32.0 371.165588 15.0 383.118011 367.0 383.174103 17.0 384.120789 12.0 443.138489 50.0 485.150085 59.0 503.160187 27.0 545.17041 135.0 647.199524 25.0 827.264587 999.0 828.268677 60.0 1002.357117 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324939 PEPMASS=555.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 210.0893 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:9012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324939 SCANS=3400 148.747498 33.0 173.540497 264.0 189.392395 11.0 199.527802 13.0 208.0728 24.0 219.514297 14.0 223.097794 30.0 326.113098 17.0 345.133514 999.0 346.1362 71.0 357.133514 405.0 358.137604 40.0 359.149506 174.0 360.151215 14.0 371.149292 202.0 372.150085 19.0 375.144287 125.0 389.159485 18.0 508.357086 44.0 509.293701 61.0 509.369598 21.0 525.210571 56.0 537.213623 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324940 PEPMASS=359.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C2_Mango_Mango1:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324940 SCANS=3401 57.033699 57.0 95.050102 13.0 97.065498 180.0 123.081802 104.0 125.096901 999.0 143.107803 24.0 171.103104 201.0 187.097595 258.0 223.207993 37.0 267.196014 10.0 359.079315 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324941 PEPMASS=455.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 129.0435 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D115_NEG:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324941 SCANS=3402 51.1912 13.0 51.227901 10.0 55.0327 12.0 55.713902 11.0 57.7281 11.0 61.190399 11.0 61.2841 10.0 62.668701 10.0 64.854202 11.0 71.013397 35.0 74.2202 13.0 75.0084 49.0 81.510399 11.0 85.029099 280.0 87.0084 30.0 90.707901 13.0 90.741699 11.0 95.013397 148.0 99.008301 114.0 103.003098 24.0 113.023903 755.0 115.003098 20.0 117.018898 45.0 127.947701 24.0 129.018707 20.0 145.211899 12.0 150.055496 435.0 157.013596 21.0 174.627304 12.0 175.024307 189.0 181.345093 11.0 182.2276 11.0 201.373795 12.0 220.696396 12.0 326.087189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324942 PEPMASS=847.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licoricidin (delta mass: 424.2171 Da; putative annotation: N/A; putative formula: C16H32N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3246:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324942 SCANS=3403 137.025497 12.0 147.045303 11.0 148.056107 12.0 149.024094 17.0 151.038498 12.0 163.038193 19.0 175.042206 15.0 176.086304 12.0 177.091904 43.0 189.091095 42.0 191.072098 13.0 201.094299 13.0 203.071396 21.0 203.106903 200.0 204.081604 21.0 207.101807 78.0 215.108398 42.0 218.096207 17.0 219.1035 60.0 231.102707 22.0 233.119202 114.0 245.120605 24.0 278.128815 11.0 322.116394 10.0 339.122986 13.0 347.203705 15.0 354.149414 11.0 391.191895 40.0 423.218506 999.0 424.220306 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324943 PEPMASS=715.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 358.1734 Da; putative annotation: N/A; putative formula: C18H31O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3209:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324943 SCANS=3404 122.037598 16.0 135.044296 21.0 191.1073 87.0 297.150696 440.0 315.159607 82.0 357.172211 999.0 358.176788 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324944 PEPMASS=521.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 346.1395 Da; putative annotation: N/A; putative formula: C16H22N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324944 SCANS=3405 51.887901 14.0 52.797298 16.0 56.649799 13.0 59.0135 29.0 62.083302 14.0 71.013702 57.0 72.992897 33.0 85.029404 138.0 87.008904 19.0 89.554604 17.0 92.0634 31.0 95.013603 42.0 99.008797 37.0 103.003799 55.0 110.272202 15.0 112.985397 98.0 113.0243 999.0 117.019501 21.0 129.019699 23.0 130.705002 16.0 133.014496 37.0 153.017105 66.0 154.996094 66.0 163.076599 42.0 166.996002 41.0 175.024597 479.0 175.9431 17.0 193.035095 157.0 197.007401 58.0 204.023499 16.0 215.016998 30.0 229.437195 18.0 233.154495 36.0 248.960693 30.0 270.041595 18.0 277.144287 195.0 299.126312 323.0 317.136902 18.0 343.114594 17.0 387.142914 36.0 413.156189 22.0 415.138 41.0 447.164215 35.0 453.177887 90.0 475.158905 269.0 521.241577 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324945 PEPMASS=543.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 350.1733 Da; putative annotation: N/A; putative formula: C12H26N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324945 SCANS=3406 51.3801 16.0 57.716099 17.0 59.0135 81.0 71.013496 48.0 72.992996 176.0 75.008598 54.0 77.754097 18.0 79.523102 20.0 85.029404 66.0 89.024399 144.0 91.596802 23.0 101.0243 61.0 103.0037 143.0 113.024399 298.0 125.024399 152.0 125.279404 22.0 127.491302 19.0 129.019699 36.0 129.217697 25.0 131.034897 99.0 133.014099 41.0 157.014404 42.0 175.024994 90.0 175.365707 26.0 183.905701 22.0 193.017395 47.0 193.035202 999.0 224.022705 22.0 235.0457 827.0 265.056 157.0 295.067108 670.0 319.0672 78.0 336.818207 23.0 337.078094 258.0 385.763611 26.0 543.208374 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324946 PEPMASS=596.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 59.9825 Da; putative annotation: N/A; putative formula: CO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_43.POOL.3:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324946 SCANS=3407 59.0149 90.0 235.205505 16.0 237.222504 437.0 239.236404 11.0 250.253799 12.0 253.253693 42.0 254.249298 179.0 255.232803 131.0 263.238007 158.0 266.249512 36.0 268.263794 46.0 280.264313 914.0 296.259003 135.0 298.274292 16.0 308.296509 12.0 488.480591 196.0 504.473907 189.0 506.490997 271.0 518.487671 12.0 534.805115 19.0 536.500305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324947 PEPMASS=409.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 150.1494 Da; putative annotation: N/A; putative formula: C10H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324947 SCANS=3408 59.012798 159.0 71.012802 54.0 89.0233 140.0 89.838799 24.0 96.6996 25.0 96.959 642.0 96.964302 30.0 101.023399 124.0 113.023201 40.0 119.033997 95.0 138.969498 84.0 143.034607 34.0 161.471207 25.0 167.033707 66.0 185.117599 398.0 216.574799 49.0 222.991104 33.0 229.107895 116.0 241.001907 999.0 247.118301 38.0 303.511505 47.0 320.265503 21.0 372.037109 25.0 404.862396 22.0 409.044312 380.0 409.171295 650.0 409.203003 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324948 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 85.0161 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324948 SCANS=3409 56.046001 40.0 59.012901 166.0 63.0746 41.0 71.012901 85.0 79.526604 42.0 83.024101 165.0 84.008102 999.0 89.023399 333.0 101.023499 68.0 113.023499 63.0 119.033997 145.0 127.048401 38.0 161.0448 98.0 179.055496 181.0 222.182098 50.0 313.03949 43.0 341.107788 366.0 343.186188 44.0 360.380402 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324949 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 97.9768 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_17:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324949 SCANS=3410 57.0331 272.0 59.012299 68.0 71.4617 74.0 75.837898 11.0 87.614098 10.0 99.0438 565.0 101.023003 152.0 101.787003 13.0 107.387604 12.0 136.999603 18.0 155.011703 17.0 161.044601 999.0 173.012497 82.0 198.992599 25.0 203.774902 14.0 209.338593 10.0 223.861603 11.0 228.270706 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324950 PEPMASS=271.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_9:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324950 SCANS=3411 57.1031 18.0 72.628098 35.0 73.027901 277.0 83.048698 22.0 85.028603 29.0 85.4842 20.0 93.0327 522.0 99.007599 89.0 99.044098 89.0 110.634697 21.0 111.044403 378.0 114.290199 22.0 129.019196 29.0 133.171295 22.0 137.023407 254.0 143.033707 53.0 155.034103 235.0 173.044495 999.0 206.452194 25.0 224.431396 21.0 249.668594 27.0 271.228394 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324951 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324951 SCANS=3412 94.028297 19.0 126.091301 16.0 130.085693 74.0 161.0961 33.0 163.111496 993.0 191.106506 21.0 276.197113 94.0 320.186615 999.0 366.202789 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324952 PEPMASS=378.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 57.9569 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324952 SCANS=3413 86.023399 11.0 113.0597 12.0 115.038696 32.0 126.091202 22.0 130.085999 64.0 156.101807 15.0 161.096298 29.0 163.111801 999.0 191.106796 30.0 195.089493 16.0 200.091904 61.0 218.118103 67.0 276.196686 94.0 283.071014 19.0 320.186798 994.0 378.145996 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324953 PEPMASS=269.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324953 SCANS=3414 57.033199 89.0 69.033096 21.0 71.048798 26.0 87.0438 16.0 93.069504 11.0 95.085297 44.0 97.064499 32.0 111.0802 71.0 114.900597 43.0 157.122406 321.0 159.013901 11.0 171.065399 16.0 180.984802 17.0 181.122803 20.0 201.112595 999.0 223.096802 13.0 225.005402 12.0 225.051193 33.0 225.095901 11.0 232.988098 14.0 237.067001 15.0 241.039597 20.0 269.039703 57.0 269.101898 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324954 PEPMASS=494.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol (delta mass: 83.0374 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324954 SCANS=3415 112.984001 17.0 123.043999 31.0 135.043701 17.0 222.9608 10.0 367.264801 30.0 369.241913 14.0 411.253998 999.0 451.283203 33.0 494.290009 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324955 PEPMASS=495.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0Å‚,Ä…?.0?,?.0Ä…?,Ä…?]icosa-1(12),2,5,10,14,16,18-heptaen-20-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324955 SCANS=3416 279.065094 23.0 295.059692 28.0 307.061096 159.0 308.03241 150.0 323.055786 130.0 351.050903 603.0 384.083893 19.0 399.108093 23.0 409.091705 12.0 427.103088 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324956 PEPMASS=530.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 333.1064 Da; putative annotation: N/A; putative formula: C16H20N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324956 SCANS=3417 70.441597 72.0 72.0439 169.0 91.795097 184.0 98.034302 91.0 108.901802 93.0 127.049896 873.0 135.651901 96.0 140.045197 460.0 154.060806 534.0 168.511703 94.0 197.067398 999.0 530.168518 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324957 PEPMASS=743.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 552.1119 Da; putative annotation: N/A; putative formula: C38H20N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12a:scan:4342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324957 SCANS=3418 57.032902 18.0 85.027802 254.0 116.270203 11.0 129.0177 26.0 147.028198 20.0 156.961502 14.0 179.0336 19.0 191.018494 224.0 209.0009 16.0 209.029404 999.0 371.065796 13.0 560.389099 11.0 568.764771 13.0 592.50769 12.0 672.449524 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324958 PEPMASS=349.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 170.0349 Da; putative annotation: N/A; putative formula: C7H2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324958 SCANS=3419 59.012299 353.0 71.012199 298.0 76.584297 119.0 89.022797 579.0 92.110199 480.0 101.023102 175.0 113.0233 208.0 119.033798 370.0 128.912796 132.0 129.435303 151.0 151.060196 323.0 165.9711 127.0 179.054993 385.0 270.946991 144.0 313.114105 999.0 349.090393 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324959 PEPMASS=325.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 132.0376 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0042_MX746106_negBA_45-045:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324959 SCANS=3420 59.012299 77.0 71.010201 42.0 72.990898 120.0 73.030502 120.0 85.028198 120.0 89.022202 38.0 99.006104 120.0 101.0196 121.0 103.0019 316.0 113.021202 365.0 131.030594 184.0 133.011597 23.0 157.009796 75.0 193.032394 999.0 325.069489 326.0 325.102997 109.0 325.123291 109.0 325.187805 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324960 PEPMASS=639.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 427.9698 Da; putative annotation: N/A; putative formula: C8N10O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:5029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324960 SCANS=3421 79.955803 63.0 80.9636 77.0 132.043503 17.0 212.000305 999.0 213.003403 24.0 219.500107 10.0 233.982101 20.0 404.980499 24.0 446.989807 166.0 447.988098 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324961 PEPMASS=887.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 712.9116 Da; putative annotation: N/A; putative formula: C18H3N9O21S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324961 SCANS=3422 62.7118 30.0 71.012497 34.0 74.023102 72.0 75.007103 64.0 85.027901 227.0 87.122498 36.0 95.012199 121.0 95.849701 35.0 99.007004 105.0 103.001999 44.0 110.939102 82.0 112.936203 100.0 113.022697 999.0 117.0177 56.0 128.160995 32.0 142.060699 36.0 150.547607 33.0 175.022995 378.0 192.064697 62.0 201.514801 34.0 286.970703 186.0 288.96759 199.0 300.69101 34.0 322.948212 146.0 324.945496 330.0 326.942413 137.0 538.000977 49.0 540.000427 121.0 541.996277 43.0 672.879211 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324962 PEPMASS=647.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 306.2193 Da; putative annotation: N/A; putative formula: C19H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:12951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324962 SCANS=3423 59.013 330.0 61.253399 54.0 62.1203 63.0 71.0131 219.0 72.642799 70.0 83.357498 64.0 87.008301 75.0 89.023903 508.0 91.912598 92.0 101.024002 246.0 111.594597 94.0 112.985397 195.0 113.0243 166.0 115.9207 199.0 119.034897 220.0 120.238998 67.0 130.944305 121.0 131.944397 76.0 143.034698 117.0 178.933395 74.0 197.105301 84.0 206.657593 75.0 233.294296 80.0 234.250107 72.0 264.858704 70.0 277.217194 999.0 278.221008 185.0 296.207306 81.0 328.357697 86.0 341.109192 239.0 354.412689 82.0 388.489594 75.0 391.029907 80.0 414.49649 81.0 632.297913 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324963 PEPMASS=317.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AC000426 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 67.985 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324963 SCANS=3424 87.007103 23.0 99.043602 11.0 112.984001 232.0 129.054398 13.0 165.090897 509.0 180.972504 10.0 205.083893 322.0 223.094803 37.0 229.008194 24.0 229.0513 13.0 231.063507 32.0 249.074203 999.0 257.138885 20.0 267.084808 13.0 271.056885 55.0 272.997711 22.0 273.071594 45.0 298.978394 14.0 316.987915 17.0 317.029297 11.0 317.062195 86.0 317.161591 25.0 317.196991 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324964 PEPMASS=328.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 149.0555 Da; putative annotation: N/A; putative formula: C2H7N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324964 SCANS=3425 57.034599 16.0 59.013901 999.0 59.016998 29.0 60.0172 181.0 70.527397 11.0 71.013901 350.0 72.017303 90.0 72.993103 83.0 73.996696 13.0 75.438202 11.0 82.123398 12.0 85.029602 118.0 86.032898 26.0 89.024399 198.0 90.027802 52.0 91.462196 54.0 95.013901 22.0 101.024498 135.0 101.039703 17.0 102.027901 48.0 113.024696 66.0 114.028 34.0 119.035301 60.0 119.0504 50.0 120.0383 23.0 120.053703 46.0 147.015198 14.0 147.045303 565.0 148.048599 879.0 165.055695 82.0 166.059296 124.0 194.811005 13.0 253.591507 14.0 325.992493 16.0 328.11261 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324965 PEPMASS=477.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid (delta mass: 324.084 Da; putative annotation: N/A; putative formula: C9H17N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:3207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324965 SCANS=3426 59.0131 13.0 71.013496 15.0 81.034401 11.0 85.029404 19.0 95.013901 25.0 108.021797 154.0 109.029503 999.0 123.008598 35.0 123.044998 14.0 133.029694 74.0 135.045197 73.0 152.011597 293.0 153.019394 949.0 161.024597 154.0 162.028702 10.0 179.035004 15.0 315.072296 991.0 442.497986 10.0 477.099487 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324966 PEPMASS=479.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324966 SCANS=3427 124.016602 28.0 139.0401 22.0 152.011505 249.0 165.019394 25.0 173.060806 25.0 202.078796 13.0 210.068604 20.0 238.063599 89.0 253.087006 114.0 256.074097 41.0 271.097412 999.0 271.124207 13.0 271.191406 15.0 433.150513 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324967 PEPMASS=423.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 82.6211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324967 SCANS=3428 59.012501 377.0 71.012398 76.0 80.963997 29.0 82.959297 31.0 87.0075 14.0 89.022903 208.0 94.923698 51.0 101.023003 76.0 113.022797 51.0 116.971199 35.0 118.9683 20.0 119.0336 97.0 131.033493 32.0 143.034103 50.0 145.104797 247.0 149.044495 21.0 152.994293 42.0 154.998993 21.0 161.0448 73.0 179.055695 308.0 180.058701 19.0 279.232391 49.0 281.247894 15.0 283.265289 61.0 341.108185 999.0 341.221802 36.0 342.111389 112.0 363.090393 49.0 386.291412 28.0 387.294098 50.0 423.225586 21.0 423.291595 48.0 423.324707 18.0 423.349487 20.0 423.386597 26.0 423.419708 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324968 PEPMASS=406.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.0372 Da; putative annotation: N/A; putative formula: C16H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_75_03:scan:6863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324968 SCANS=3429 59.0126 351.0 61.708099 38.0 65.238503 38.0 66.571297 55.0 66.571999 128.0 66.573997 662.0 67.108101 45.0 71.012497 286.0 80.869301 38.0 85.977798 39.0 89.023102 810.0 91.399498 39.0 94.431801 38.0 100.0392 477.0 101.023201 265.0 113.0233 149.0 119.033897 175.0 119.267403 43.0 128.034393 999.0 130.872803 45.0 131.034103 51.0 132.876404 46.0 142.050201 237.0 145.954605 55.0 161.0448 75.0 170.045502 62.0 174.468704 44.0 179.055496 499.0 188.055801 63.0 192.422806 49.0 227.684998 39.0 239.132401 43.0 291.388794 46.0 324.609985 47.0 368.510315 47.0 402.108612 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324969 PEPMASS=822.647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 643.5906 Da; putative annotation: N/A; putative formula: C42H77NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_9_HILICneg:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324969 SCANS=3430 59.014 956.0 68.108597 65.0 71.014 579.0 87.361603 63.0 89.024399 869.0 91.621201 110.0 91.631798 125.0 95.0149 86.0 96.9599 412.0 101.0243 459.0 113.024902 257.0 118.522903 58.0 119.035004 347.0 132.471207 65.0 143.036194 64.0 150.607803 66.0 161.047104 115.0 166.007507 78.0 179.056793 294.0 239.240707 87.0 280.263092 199.0 335.334015 220.0 381.338715 137.0 391.003387 81.0 482.091797 65.0 644.596802 999.0 662.604004 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324970 PEPMASS=421.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of protirelin CollisionEnergy:102040 (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2F:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324970 SCANS=3431 67.029602 22.0 82.029297 16.0 93.045502 18.0 108.056503 211.0 109.040398 15.0 113.071899 40.0 123.055901 13.0 124.040001 69.0 127.051102 74.0 132.056396 283.0 135.056 36.0 153.066406 11.0 160.087601 32.0 167.045898 380.0 173.4599 18.0 179.045898 57.0 186.066406 10.0 189.114197 40.0 203.093506 999.0 204.077103 30.0 219.088394 40.0 233.104095 49.0 247.083405 514.0 263.114685 212.0 264.110992 13.0 343.152191 90.0 361.162689 834.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324971 PEPMASS=523.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(3R,4S,8S,8aS)-3-Hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (delta mass: 67.9889 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_GC6_01_8216:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324971 SCANS=3432 92.025497 17.0 93.034698 24.0 99.043198 70.0 135.884399 13.0 136.016205 114.0 137.024796 108.0 199.146301 16.0 217.161194 15.0 224.570206 12.0 239.9897 14.0 319.016205 11.0 355.190002 366.0 454.758789 13.0 455.243988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324972 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C16H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324972 SCANS=3433 59.013199 448.0 68.994797 53.0 71.009499 17.0 71.013 329.0 72.992401 18.0 73.029099 17.0 75.008301 24.0 83.013397 20.0 85.028702 50.0 87.008202 25.0 89.024101 514.0 95.013298 26.0 101.0243 268.0 109.029297 19.0 112.985397 96.0 113.024399 214.0 119.034599 187.0 121.029198 135.0 123.008202 43.0 131.035004 23.0 137.024796 127.0 143.035004 64.0 145.0867 76.0 153.055603 219.0 155.035904 20.0 160.0159 88.0 161.024902 19.0 161.046204 54.0 166.062698 282.0 167.000595 18.0 179.057007 108.0 181.014206 73.0 181.087708 164.0 182.0233 68.0 183.029007 57.0 197.046494 543.0 270.089996 28.0 285.113495 67.0 298.08371 59.0 313.107697 45.0 324.098785 58.0 325.106415 96.0 326.078094 76.0 326.117188 50.0 340.133087 59.0 341.104614 699.0 356.127899 396.0 371.146698 999.0 415.128296 19.0 597.219604 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324973 PEPMASS=815.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 474.3196 Da; putative annotation: N/A; putative formula: C25H46O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool2_20230523052559:scan:5521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324973 SCANS=3434 59.012699 534.0 61.7313 120.0 71.012604 367.0 85.027496 153.0 89.023399 809.0 101.023003 505.0 116.034401 138.0 119.033798 508.0 125.023399 182.0 143.0345 238.0 161.044495 185.0 179.055496 999.0 283.265289 329.0 284.053314 149.0 303.139709 273.0 341.109497 322.0 352.249603 152.0 485.14621 259.0 524.844604 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324974 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060044:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324974 SCANS=3435 93.025101 11.0 95.013901 40.0 103.003601 16.0 113.024399 554.0 113.225304 11.0 128.541504 10.0 131.034897 29.0 131.437607 17.0 131.453293 14.0 131.473907 18.0 131.482193 33.0 131.488297 43.0 131.495697 58.0 131.501694 40.0 131.511993 27.0 131.5345 13.0 131.538895 15.0 131.546494 19.0 131.778198 11.0 170.9254 11.0 175.024597 650.0 193.035095 994.0 198.1138 17.0 199.133606 999.0 201.512207 12.0 207.2724 10.0 253.805206 10.0 281.056305 10.0 338.228485 11.0 356.830811 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324975 PEPMASS=389.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 214.1567 Da; putative annotation: N/A; putative formula: C12H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060059:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324975 SCANS=3436 95.013397 29.0 96.309097 21.0 100.004501 18.0 102.561203 18.0 103.0037 28.0 106.374603 17.0 110.116302 17.0 113.0243 690.0 116.874702 19.0 123.013702 19.0 124.634003 21.0 131.035095 33.0 131.459396 34.0 131.467102 53.0 131.478104 28.0 131.488098 55.0 131.493103 23.0 131.496597 25.0 131.504898 107.0 131.5112 87.0 131.515793 45.0 131.525894 19.0 131.540405 30.0 131.787003 23.0 134.746506 19.0 145.812607 17.0 167.861893 20.0 171.894302 21.0 175.024506 935.0 185.357697 19.0 193.035004 902.0 205.315994 18.0 205.983505 21.0 213.149094 999.0 243.748001 19.0 252.4814 17.0 271.540009 21.0 283.686615 18.0 300.304993 19.0 328.230804 21.0 328.32901 18.0 332.926208 21.0 338.301208 21.0 344.154602 21.0 375.596588 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324976 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060067:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324976 SCANS=3437 64.8535 32.0 65.025497 28.0 65.962601 29.0 66.2034 37.0 70.765198 31.0 71.240898 32.0 72.377899 29.0 72.777901 27.0 75.371696 30.0 78.293999 28.0 82.861702 30.0 85.029602 318.0 87.008698 84.0 87.063797 28.0 88.0382 31.0 88.9114 30.0 90.948997 33.0 95.013802 120.0 98.3993 28.0 98.721703 31.0 99.008698 136.0 113.024498 999.0 113.787697 35.0 114.028 30.0 119.404999 29.0 129.019302 199.0 131.035004 51.0 131.426804 34.0 131.436401 34.0 131.455002 36.0 131.463501 62.0 131.469299 42.0 131.474899 43.0 131.485397 89.0 131.493393 54.0 131.498001 50.0 131.502701 134.0 131.513199 106.0 157.014099 258.0 160.443695 27.0 171.958298 33.0 175.024704 142.0 175.356094 30.0 191.056107 164.0 193.209595 29.0 207.050903 283.0 237.032501 30.0 249.061203 264.0 254.536499 28.0 256.711304 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324977 PEPMASS=167.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324977 SCANS=3438 50.421101 18.0 74.197197 24.0 83.014801 20.0 95.060402 199.0 111.617599 22.0 112.066399 22.0 121.076302 46.0 122.0476 38.0 123.055603 65.0 123.091904 31.0 134.047699 42.0 137.071198 999.0 149.071198 415.0 151.050797 41.0 165.066299 23.0 166.0383 25.0 167.034897 42.0 167.082108 898.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324978 PEPMASS=750.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-diphosphate (delta mass: 324.0158 Da; putative annotation: N/A; putative formula: C13H13N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:3302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324978 SCANS=3439 158.922806 49.0 408.014496 79.0 426.022491 999.0 750.072083 41.0 750.093628 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324979 PEPMASS=845.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 504.1731 Da; putative annotation: N/A; putative formula: C21H20N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324979 SCANS=3440 59.014198 409.0 71.014397 215.0 89.024597 570.0 101.025299 275.0 113.026001 245.0 114.385902 154.0 119.034698 189.0 149.046402 432.0 161.042694 173.0 179.057098 999.0 221.066803 402.0 341.115814 250.0 391.154297 150.0 503.166595 901.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324980 PEPMASS=655.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 384.1266 Da; putative annotation: N/A; putative formula: C14H24O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324980 SCANS=3441 59.013199 51.0 124.0168 37.0 139.040207 19.0 152.011505 258.0 165.019394 33.0 166.054199 51.0 167.057907 11.0 173.061005 24.0 184.001007 12.0 210.068604 22.0 237.055603 20.0 238.063705 85.0 253.086807 122.0 256.074097 37.0 271.097595 999.0 433.150604 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324981 PEPMASS=489.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mitoxantrone (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MXT:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324981 SCANS=3442 64.811401 17.0 88.5924 16.0 125.427002 17.0 167.161194 21.0 167.860504 17.0 217.242905 39.0 217.269608 102.0 254.046097 27.0 276.054688 28.0 277.0625 25.0 279.076996 42.0 280.869995 25.0 291.077606 32.0 292.084015 30.0 295.07251 179.0 297.085205 21.0 303.169006 25.0 325.120605 24.0 342.122192 153.0 343.130615 74.0 352.130707 198.0 357.135101 39.0 364.130798 87.0 369.132904 65.0 370.140503 590.0 375.525085 17.0 383.090088 29.0 383.14859 999.0 383.190002 22.0 413.179993 18.0 425.181091 46.0 435.735504 15.0 443.193512 581.0 464.281799 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324982 PEPMASS=419.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 46.0092 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_GG8_01_8244:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324982 SCANS=3443 85.031403 42.0 101.026802 67.0 113.023804 85.0 119.035004 77.0 143.034805 24.0 147.116196 29.0 149.041397 62.0 179.054794 102.0 193.121506 146.0 373.186188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324983 PEPMASS=413.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 251.044 Da; putative annotation: N/A; putative formula: C12H13NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324983 SCANS=3444 119.050598 12.0 120.0457 24.0 134.061401 20.0 144.045502 17.0 147.032898 37.0 160.040695 176.0 162.056396 999.0 188.035904 26.0 206.046295 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324984 PEPMASS=339.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 158.0577 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324984 SCANS=3445 50.430401 14.0 59.012501 189.0 71.012497 215.0 71.086899 35.0 72.991898 22.0 73.028198 47.0 78.957802 25.0 79.955704 15.0 80.963699 19.0 81.033096 18.0 83.012604 22.0 85.028297 48.0 85.064598 41.0 89.023003 94.0 96.778 21.0 97.028198 18.0 101.023102 138.0 113.059402 79.0 115.038803 64.0 159.055496 41.0 181.070801 999.0 205.060898 27.0 215.152298 16.0 219.077194 49.0 339.078308 61.0 339.123993 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324985 PEPMASS=614.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 439.1839 Da; putative annotation: N/A; putative formula: C21H29NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324985 SCANS=3446 57.033699 86.0 59.013 193.0 71.013199 284.0 72.992401 175.0 73.0289 21.0 75.008003 160.0 79.956802 280.0 80.9646 58.0 84.021301 17.0 85.028999 746.0 86.0326 14.0 87.008202 50.0 89.023903 73.0 92.085297 71.0 95.013397 125.0 96.959801 270.0 99.008499 53.0 101.024101 17.0 103.0037 44.0 107.050102 716.0 113.024399 962.0 114.027802 52.0 114.092499 16.0 115.003601 47.0 127.051399 22.0 128.035706 16.0 130.066406 50.0 133.014297 52.0 137.060593 21.0 145.061996 73.0 149.024597 16.0 165.091995 233.0 169.127808 15.0 174.056 40.0 175.024704 348.0 179.072006 20.0 187.007004 999.0 193.0354 51.0 243.134903 41.0 245.048798 140.0 259.027588 15.0 263.113892 100.0 350.088501 395.0 351.091888 66.0 371.134888 174.0 385.168304 17.0 437.239594 22.0 613.117798 18.0 613.275391 16.0 614.267883 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324986 PEPMASS=258.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098427_n:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324986 SCANS=3447 59.809502 21.0 66.173302 21.0 80.773102 24.0 81.942101 22.0 143.069199 24.0 144.044205 188.0 146.059799 626.0 161.059906 23.0 172.039307 30.0 190.049896 999.0 190.115295 25.0 230.031906 34.0 232.220993 27.0 258.109589 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324987 PEPMASS=363.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324987 SCANS=3448 59.659901 24.0 155.106506 12.0 171.101593 63.0 183.101898 146.0 195.138397 16.0 238.081696 23.0 277.21759 161.0 295.227997 999.0 317.210114 103.0 363.216187 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324988 PEPMASS=653.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 57.9547 Da; putative annotation: N/A; putative formula: CO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324988 SCANS=3449 135.969696 69.0 135.971207 70.0 152.9897 61.0 152.991394 189.0 152.993195 372.0 152.994995 561.0 152.996796 534.0 152.998596 330.0 153.000397 141.0 241.003998 130.0 241.007599 245.0 241.011093 355.0 241.014694 317.0 241.018204 191.0 241.021805 75.0 279.21991 124.0 279.224304 355.0 279.22879 604.0 279.233185 769.0 279.23761 585.0 279.242004 336.0 279.24649 103.0 280.230988 71.0 280.235413 99.0 280.239899 82.0 280.244385 47.0 315.034607 72.0 315.039886 170.0 315.045197 277.0 315.050507 308.0 315.055786 209.0 315.061096 106.0 415.206085 51.0 415.214111 101.0 415.222107 148.0 415.230194 131.0 415.23819 80.0 595.237122 58.0 595.250916 210.0 595.264709 522.0 595.278381 860.0 595.292175 999.0 595.30603 709.0 595.319824 384.0 595.333618 115.0 596.27063 85.0 596.284424 137.0 596.298218 141.0 596.312012 92.0 596.325806 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324989 PEPMASS=563.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 304.1012 Da; putative annotation: N/A; putative formula: C12H21N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324989 SCANS=3450 121.124901 29.0 125.1483 28.0 126.301003 23.0 128.034393 999.0 128.045303 49.0 130.086395 483.0 189.100403 24.0 197.128998 56.0 221.751404 91.0 223.108505 120.0 237.124496 41.0 241.118698 125.0 259.13031 300.0 281.111603 196.0 303.046112 104.0 321.055786 30.0 423.56311 27.0 494.549713 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324990 PEPMASS=693.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 352.2986 Da; putative annotation: N/A; putative formula: C23H36N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324990 SCANS=3451 57.033401 14.0 59.012798 252.0 59.016201 16.0 71.012901 195.0 72.991898 19.0 73.028397 58.0 75.007301 20.0 80.822403 10.0 85.028503 46.0 87.007698 476.0 87.013802 18.0 87.0439 11.0 88.010696 11.0 89.023399 277.0 90.026497 13.0 95.012604 13.0 97.028099 13.0 99.007401 22.0 101.023399 478.0 102.026398 21.0 112.984596 11.0 113.023399 130.0 119.033997 120.0 125.0233 32.0 131.033905 18.0 143.034103 121.0 149.044403 10.0 161.044907 60.0 179.055405 106.0 211.076202 11.0 279.233704 11.0 299.202515 16.0 315.197388 17.0 323.098389 525.0 323.295593 999.0 324.101715 75.0 324.298889 263.0 325.103088 14.0 325.303986 34.0 337.312195 18.0 341.108704 254.0 342.110809 47.0 343.113708 10.0 693.381714 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324991 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-tyrosine (delta mass: 223.0846 Da; putative annotation: N/A; putative formula: C11H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324991 SCANS=3452 70.0299 20.0 93.0354 17.0 107.051399 86.0 108.022903 10.0 119.051102 37.0 163.039001 78.0 178.085403 87.0 180.064606 700.0 222.076401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324992 PEPMASS=570.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 312.2281 Da; putative annotation: N/A; putative formula: C22H32O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Hilic_Neg:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324992 SCANS=3453 144.0448 148.0 159.031799 43.0 170.060394 125.0 173.4021 13.0 214.159103 12.0 240.138306 103.0 241.145905 35.0 258.148712 999.0 259.1521 35.0 260.154694 16.0 273.135986 13.0 277.183014 14.0 278.186188 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324993 PEPMASS=773.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 347.0649 Da; putative annotation: N/A; putative formula: C8H19N3O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-07042018-2:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324993 SCANS=3454 78.963402 82.0 82.520103 49.0 111.021698 49.0 112.023499 49.0 118.948097 49.0 134.045502 213.0 138.972 49.0 158.9328 164.0 168.030807 49.0 174.979904 49.0 182.994797 49.0 189.957504 49.0 190.370193 49.0 211.010101 49.0 211.494293 49.0 212.011993 49.0 253.997803 82.0 261.136597 49.0 266.091888 49.0 272.97049 49.0 288.372498 49.0 300.637604 49.0 315.879486 49.0 323.024902 82.0 327.173798 49.0 328.047607 164.0 329.037903 49.0 334.912598 49.0 342.041687 49.0 346.055786 49.0 347.71759 49.0 349.164215 49.0 355.068787 49.0 368.0224 49.0 382.739288 49.0 386.005188 49.0 391.083496 49.0 393.877411 49.0 402.995789 82.0 408.030304 82.0 426.015289 999.0 469.972809 82.0 656.858704 49.0 709.209595 49.0 727.107117 49.0 737.057129 49.0 742.601685 49.0 753.927673 49.0 772.911072 49.0 773.099487 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324994 PEPMASS=665.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.3359 Da; putative annotation: N/A; putative formula: C31H42N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096943_n:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324994 SCANS=3455 59.012501 764.0 60.6735 72.0 60.985699 93.0 67.193703 72.0 69.355904 74.0 71.012299 553.0 75.920303 71.0 76.119202 81.0 78.748596 81.0 82.957901 91.0 87.007401 101.0 89.023003 999.0 96.958504 97.0 99.006897 128.0 101.023003 374.0 112.9841 110.0 113.023003 365.0 119.033798 372.0 131.033295 86.0 143.034195 141.0 144.791504 104.0 161.044907 244.0 171.102097 101.0 179.055099 511.0 187.098007 88.0 209.078293 109.0 215.164703 82.0 239.698898 82.0 250.083893 90.0 265.148407 253.0 296.65271 83.0 311.169403 164.0 315.256195 88.0 331.189911 104.0 612.231323 100.0 613.351196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324995 PEPMASS=715.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 536.2279 Da; putative annotation: N/A; putative formula: C29H36N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324995 SCANS=3456 59.012402 812.0 60.015701 33.0 71.008598 34.0 71.012398 611.0 72.015602 46.0 72.991699 27.0 73.028 37.0 83.012001 29.0 85.028099 107.0 87.007301 46.0 89.023003 999.0 90.026299 64.0 95.012398 26.0 99.007103 40.0 99.043503 25.0 101.023003 458.0 102.026802 42.0 112.984497 23.0 113.023201 353.0 114.026497 35.0 119.033798 352.0 120.037201 35.0 125.022903 24.0 131.033905 57.0 137.023193 25.0 143.033905 79.0 144.037598 42.0 151.038895 39.0 161.044495 80.0 179.055099 243.0 180.059006 64.0 181.048599 41.0 189.112793 39.0 195.065994 46.0 209.081207 24.0 221.065598 41.0 239.092499 36.0 312.097595 25.0 326.116608 56.0 327.120697 51.0 328.1203 27.0 341.139099 130.0 342.144409 128.0 342.179688 23.0 343.147308 100.0 388.152405 24.0 421.1875 84.0 515.196472 26.0 535.222229 23.0 715.282471 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324996 PEPMASS=411.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 218.167 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324996 SCANS=3457 56.910702 84.0 57.033199 79.0 59.012501 685.0 66.232498 74.0 68.604897 82.0 69.533798 83.0 71.012398 344.0 72.877403 83.0 72.9916 855.0 73.028 174.0 74.5802 84.0 85.027901 558.0 86.433403 87.0 89.022903 293.0 95.012299 113.0 98.567902 88.0 101.023102 370.0 103.002098 317.0 113.022903 999.0 113.538498 81.0 121.676201 82.0 131.033905 137.0 156.067596 86.0 157.187103 82.0 163.843994 95.0 193.034103 336.0 223.430099 102.0 411.2005 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324997 PEPMASS=882.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 217.1431 Da; putative annotation: N/A; putative formula: C9H19N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324997 SCANS=3458 78.960297 11.0 179.058197 32.0 216.098694 15.0 216.135605 196.0 341.107697 30.0 383.122101 119.0 432.194794 11.0 443.142303 27.0 485.150696 22.0 665.213684 999.0 666.206787 29.0 667.216492 20.0 763.191772 70.0 824.354126 29.0 864.307495 15.0 873.286316 15.0 882.275085 79.0 882.311523 38.0 882.360779 925.0 882.467773 23.0 882.674072 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324998 PEPMASS=307.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine (delta mass: 82.0007 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324998 SCANS=3459 61.986801 14.0 71.5383 34.0 88.039001 61.0 110.071098 277.0 119.015701 51.0 154.061096 549.0 161.082108 12.0 163.097702 66.0 163.110794 15.0 181.108398 50.0 207.087997 12.0 218.054398 13.0 225.098907 999.0 226.102493 33.0 247.080093 11.0 279.083099 38.0 307.077911 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017324999 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 131.0948 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017324999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017324999 SCANS=3460 57.0331 23.0 59.012402 17.0 71.012398 12.0 71.875099 37.0 85.028099 44.0 99.007401 138.0 100.075104 11.0 110.034599 368.0 119.015701 91.0 129.018097 999.0 130.022003 13.0 130.086105 870.0 131.089706 19.0 132.011002 12.0 132.995697 37.0 141.018906 10.0 159.029297 62.0 163.112 235.0 175.042297 198.0 177.039597 305.0 178.983093 16.0 179.106995 45.0 189.059296 14.0 195.576904 10.0 219.175201 17.0 221.030807 36.0 223.097794 13.0 245.095795 21.0 290.052887 11.0 291.10199 18.0 308.067413 120.0 308.132996 10.0 308.186096 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325000 PEPMASS=925.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00683 PI 36:4 (delta mass: 67.9591 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:4568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325000 SCANS=3461 95.279198 20.0 95.279701 21.0 152.993607 26.0 152.994598 32.0 152.995697 23.0 222.998398 28.0 223.000198 32.0 223.001999 23.0 241.005798 43.0 241.007797 83.0 241.009796 124.0 241.011795 115.0 241.013794 72.0 241.015793 32.0 255.226593 52.0 255.228699 99.0 255.230896 143.0 255.233093 127.0 255.235306 78.0 255.237503 33.0 297.036987 22.0 303.224396 55.0 303.227203 113.0 303.230103 174.0 303.23291 173.0 303.235687 111.0 303.238586 53.0 391.215698 50.0 391.21991 85.0 391.223999 103.0 391.22821 76.0 391.2323 43.0 553.256775 25.0 553.263794 58.0 553.270813 94.0 553.277771 103.0 553.28479 70.0 553.291809 37.0 601.269775 19.0 601.27771 20.0 857.459106 44.0 857.472595 150.0 857.486084 451.0 857.499573 770.0 857.513123 999.0 857.526489 778.0 857.539978 456.0 857.553528 153.0 857.567017 39.0 879.479675 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325001 PEPMASS=478.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 287.0859 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-1-E156_IR002_060:scan:5544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325001 SCANS=3462 57.0327 10.0 57.744598 12.0 67.017303 13.0 69.548302 10.0 85.027702 113.0 87.007202 151.0 111.007301 985.0 129.017502 24.0 173.007904 18.0 191.018906 999.0 264.571289 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325002 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 230.0693 Da; putative annotation: N/A; putative formula: C12H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_500:scan:7088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325002 SCANS=3463 54.034199 14.0 64.006104 51.0 65.013901 29.0 65.998001 840.0 79.0299 325.0 87.056198 25.0 97.0168 42.0 98.024803 32.0 108.032997 19.0 109.004303 13.0 109.016899 11.0 110.012001 10.0 111.056801 19.0 112.985497 18.0 123.019798 27.0 125.035698 112.0 133.016907 10.0 135.020004 40.0 136.027893 128.0 140.022797 189.0 151.051407 29.0 155.046295 999.0 156.033005 13.0 163.014801 12.0 164.022903 121.0 179.046204 191.0 184.028107 21.0 284.0672 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325003 PEPMASS=289.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 114.029 Da; putative annotation: N/A; putative formula: CH2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325003 SCANS=3464 51.326099 43.0 54.144001 45.0 54.206699 47.0 57.033798 70.0 57.2337 64.0 59.0131 222.0 65.840103 56.0 71.013496 774.0 72.428802 60.0 72.992699 933.0 73.028999 294.0 81.952904 60.0 83.013603 370.0 85.029198 724.0 87.008698 76.0 88.527496 52.0 91.933701 64.0 95.013901 201.0 99.008904 107.0 100.016403 123.0 100.6605 58.0 101.0243 279.0 101.466103 53.0 102.925201 60.0 111.972397 56.0 113.024399 999.0 129.019302 340.0 131.034698 442.0 139.081894 66.0 157.014099 199.0 175.025101 653.0 185.865005 67.0 186.968994 60.0 191.055801 121.0 207.050903 676.0 207.084595 66.0 214.454193 64.0 242.409698 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325004 PEPMASS=471.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 130.0273 Da; putative annotation: N/A; putative formula: C6H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325004 SCANS=3465 59.012798 999.0 71.012901 281.0 73.028503 272.0 80.288002 88.0 81.034798 78.0 83.012901 256.0 85.028503 171.0 87.007797 544.0 89.0233 385.0 96.783203 92.0 101.023399 685.0 112.984703 104.0 113.023399 522.0 119.033997 180.0 131.790604 93.0 143.034195 212.0 149.045395 96.0 149.448898 86.0 161.044693 272.0 179.056 127.0 225.007904 183.0 270.772797 87.0 323.09671 133.0 341.110291 704.0 383.120209 799.0 391.674713 82.0 428.11731 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325005 PEPMASS=391.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 18.1234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086620:BIDMC-78-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325005 SCANS=3466 96.8862 150.0 172.030899 150.0 209.225906 214.0 227.246201 333.0 306.011292 377.0 317.460999 212.0 331.269592 999.0 333.323914 171.0 337.19101 379.0 353.850098 138.0 355.161987 378.0 373.14679 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325006 PEPMASS=653.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 474.1378 Da; putative annotation: N/A; putative formula: C23H27N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325006 SCANS=3467 50.579102 194.0 59.012501 999.0 70.628502 497.0 71.012398 500.0 79.920403 163.0 89.023201 377.0 101.023003 337.0 113.0233 173.0 116.695297 166.0 119.032898 359.0 145.568497 199.0 170.130295 188.0 179.055099 260.0 183.478806 205.0 223.059998 411.0 235.603699 198.0 264.163788 171.0 403.12561 479.0 424.994812 204.0 493.533203 195.0 622.841919 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325007 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:IA000256 18-HEPE (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325007 SCANS=3468 57.631001 43.0 59.013802 46.0 59.634201 45.0 64.681099 46.0 66.812401 38.0 82.035004 39.0 96.959999 55.0 121.101898 48.0 161.133698 75.0 192.610199 48.0 215.180496 272.0 255.211807 285.0 259.170502 438.0 273.222412 126.0 299.202087 464.0 317.212708 999.0 342.704712 42.0 353.199799 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325008 PEPMASS=453.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 274.178 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_D10_610:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325008 SCANS=3469 51.8787 142.0 54.125801 122.0 56.9119 129.0 59.012798 999.0 63.508999 153.0 65.4198 160.0 66.680801 158.0 69.8787 146.0 71.0131 506.0 78.6362 174.0 85.028999 235.0 89.0242 496.0 96.771698 141.0 101.0242 336.0 113.023903 174.0 115.211899 170.0 119.034897 230.0 291.183105 380.0 338.143311 175.0 426.700409 173.0 436.916412 180.0 453.233612 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325009 PEPMASS=178.815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 89.7908 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F8_Hand_swab_post_Cucumber:scan:44 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325009 SCANS=3470 55.018398 10.0 57.033901 18.0 58.005402 20.0 59.013199 999.0 71.0131 537.0 72.9925 40.0 73.029198 26.0 75.0084 118.0 78.918602 71.0 80.916199 84.0 81.034302 17.0 83.013496 25.0 85.0289 140.0 87.008301 25.0 89.0242 286.0 95.013298 29.0 97.029503 24.0 101.024399 93.0 113.024597 69.0 119.034897 23.0 131.035202 46.0 134.988205 12.0 143.035095 13.0 161.026093 13.0 161.046402 101.0 178.814896 550.0 179.055695 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325010 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 314.1524 Da; putative annotation: N/A; putative formula: C12H22N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096896_n:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325010 SCANS=3471 53.901699 22.0 59.009602 44.0 59.012402 800.0 63.168999 23.0 67.304199 26.0 71.012497 557.0 72.991302 24.0 73.027901 60.0 81.9356 27.0 83.012497 29.0 85.028198 69.0 87.007103 32.0 89.0177 64.0 89.023003 999.0 96.959 30.0 97.536201 29.0 99.0439 71.0 101.023102 453.0 108.0205 172.0 113.023102 326.0 119.033997 364.0 119.048798 339.0 121.028503 34.0 125.023102 58.0 131.033798 34.0 137.059799 196.0 137.424103 33.0 143.033997 92.0 145.065094 169.0 146.960007 30.0 154.179794 29.0 161.044403 80.0 163.075394 81.0 165.055206 36.0 174.955994 146.0 175.097 90.0 179.055496 174.0 243.054504 161.0 289.062805 43.0 295.134705 43.0 313.143799 206.0 343.122009 41.0 493.210693 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325011 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 270.0887 Da; putative annotation: N/A; putative formula: C8H18N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325011 SCANS=3472 52.3713 34.0 58.656399 36.0 59.013199 267.0 61.119801 34.0 65.775398 43.0 71.013298 379.0 73.029297 48.0 80.791 42.0 89.024101 453.0 93.034401 97.0 94.023102 44.0 101.024399 304.0 113.024399 129.0 119.0345 232.0 121.029602 108.0 121.818199 46.0 125.024399 193.0 129.548401 43.0 137.024597 314.0 143.034805 53.0 161.046005 89.0 179.056305 163.0 209.0961 84.0 221.067993 55.0 227.072205 272.0 243.477493 50.0 273.988586 49.0 276.673187 44.0 323.097992 999.0 443.11911 366.0 543.151978 49.0 551.175781 98.0 611.183777 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325012 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 146.0581 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A5M_Neg_MS2_rep1:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325012 SCANS=3473 59.013401 999.0 71.013298 503.0 72.992599 41.0 73.0289 75.0 78.958504 45.0 79.956802 26.0 80.9645 93.0 83.013199 68.0 85.028801 171.0 87.008003 62.0 89.023697 485.0 99.007896 51.0 101.023598 221.0 111.008003 41.0 112.039803 35.0 113.023598 194.0 124.039597 50.0 129.018997 33.0 131.034302 157.0 135.044296 36.0 135.0811 30.0 137.023697 29.0 138.055099 43.0 140.034805 55.0 148.075806 26.0 149.044998 61.0 163.053299 35.0 163.060593 474.0 163.075607 28.0 164.071106 43.0 164.107605 37.0 165.055099 38.0 178.086502 49.0 178.282196 47.0 189.054794 34.0 190.086594 45.0 207.065308 29.0 207.101593 27.0 207.112503 69.0 223.107697 30.0 233.091705 72.0 233.128098 39.0 251.054504 51.0 251.068298 42.0 251.102493 134.0 251.126801 35.0 277.118103 28.0 295.046387 83.0 295.101593 670.0 295.1297 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325013 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 144.0427 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325013 SCANS=3474 57.0336 146.0 57.034 208.0 57.034401 181.0 59.013 171.0 59.013401 217.0 59.013802 165.0 71.012299 308.0 71.012901 557.0 71.013397 770.0 71.014 646.0 71.014603 384.0 71.015099 140.0 72.991898 140.0 72.9925 218.0 72.993103 217.0 72.993698 139.0 75.0075 151.0 75.008202 236.0 75.008797 242.0 75.009399 156.0 85.027603 299.0 85.028397 597.0 85.029099 905.0 85.0299 867.0 85.030602 545.0 85.031403 248.0 87.0075 239.0 87.008202 378.0 87.009003 397.0 87.009804 262.0 87.010498 131.0 95.012802 119.0 95.013702 165.0 95.014603 138.0 99.007004 128.0 99.007896 218.0 99.008904 266.0 99.009804 196.0 101.023697 130.0 101.024696 153.0 113.021599 315.0 113.022697 647.0 113.023903 999.0 113.025002 991.0 113.026199 636.0 113.027298 302.0 143.031906 144.0 143.033493 241.0 143.035095 286.0 143.036697 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325014 PEPMASS=308.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Gly-Phe (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325014 SCANS=3475 66.449402 11.0 72.008904 18.0 73.0401 12.0 92.062401 13.0 97.981697 11.0 98.024399 13.0 112.051598 22.0 113.035599 66.0 118.066299 13.0 130.062103 749.0 133.730698 12.0 134.060593 18.0 137.060699 11.0 143.046005 19.0 144.045105 14.0 146.060898 45.0 147.045395 47.0 149.707993 11.0 153.733704 12.0 164.071396 388.0 167.046494 30.0 168.050293 17.0 174.055801 12.0 177.103806 16.0 180.115402 12.0 190.050705 80.0 192.085602 22.0 233.093201 14.0 234.096298 29.0 234.125504 47.0 236.075195 22.0 247.988998 18.0 249.986893 36.0 252.880997 11.0 278.087891 22.0 278.11441 999.0 308.125488 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325015 PEPMASS=643.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.1691 Da; putative annotation: N/A; putative formula: C24H32O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325015 SCANS=3476 58.004398 59.0 59.012501 571.0 60.660702 60.0 68.003601 279.0 71.012398 506.0 71.758598 66.0 72.991798 78.0 73.315498 67.0 85.028297 81.0 87.0075 102.0 89.023003 951.0 101.023003 398.0 107.933296 63.0 113.023399 308.0 119.033699 390.0 127.866798 53.0 143.034103 77.0 179.055099 650.0 181.049606 999.0 205.086304 205.0 332.280304 68.0 369.131805 111.0 387.145691 480.0 399.145691 412.0 417.157593 141.0 589.470093 69.0 597.219421 722.0 597.307129 119.0 605.937622 71.0 643.262085 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325016 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325016 SCANS=3477 59.012402 64.0 68.420197 30.0 68.678596 33.0 68.681602 46.0 71.012299 75.0 84.538399 28.0 89.022903 110.0 97.910599 34.0 101.023003 135.0 113.022697 50.0 115.424103 30.0 119.033501 72.0 127.603104 31.0 142.359695 29.0 149.2668 35.0 241.720993 28.0 312.17691 32.0 341.138702 50.0 359.149994 485.0 409.290497 31.0 521.20282 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325017 PEPMASS=793.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 614.2369 Da; putative annotation: N/A; putative formula: C35H39N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325017 SCANS=3478 58.0047 42.0 59.0126 476.0 65.714302 42.0 67.776703 39.0 69.760803 36.0 71.012497 443.0 85.028 51.0 87.007301 59.0 89.017799 59.0 89.023003 999.0 101.023102 347.0 113.023201 274.0 119.033699 454.0 131.033493 51.0 143.033798 113.0 149.044907 41.0 161.044495 137.0 162.031296 86.0 165.054993 114.0 174.912994 39.0 177.054596 265.0 179.055206 673.0 195.065506 293.0 266.469604 42.0 357.1203 43.0 359.149506 319.0 371.148499 209.0 585.23407 145.0 638.779785 47.0 686.608398 40.0 747.28717 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325018 PEPMASS=799.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.395 Da; putative annotation: N/A; putative formula: C37H48N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325018 SCANS=3479 57.447201 147.0 59.0126 802.0 71.012604 675.0 72.991798 176.0 73.845901 118.0 78.760597 131.0 80.134399 118.0 89.023003 999.0 101.0233 616.0 103.038902 145.0 113.023102 261.0 119.033897 399.0 143.034698 140.0 147.029099 194.0 161.0448 273.0 163.060593 575.0 179.055206 824.0 180.659103 124.0 191.023499 141.0 247.082504 241.0 325.115997 158.0 337.841187 120.0 496.307312 125.0 574.591675 150.0 613.604919 139.0 753.44397 463.0 799.45282 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325019 PEPMASS=695.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cynarin (delta mass: 180.0437 Da; putative annotation: N/A; putative formula: C10H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325019 SCANS=3480 50.737202 13.0 54.972698 12.0 73.440002 15.0 73.994904 13.0 93.033501 27.0 112.9841 17.0 115.003197 14.0 135.044098 216.0 137.023102 58.0 149.059601 22.0 155.033707 41.0 161.022903 43.0 173.044693 146.0 179.034302 999.0 191.055603 779.0 218.607407 23.0 243.065704 24.0 255.066498 57.0 271.097412 48.0 283.403198 16.0 335.077606 93.0 353.088196 830.0 426.974609 30.0 515.112976 26.0 533.133301 46.0 695.054382 49.0 695.163025 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325020 PEPMASS=597.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 418.1638 Da; putative annotation: N/A; putative formula: C23H30O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_3RF16378_NEG:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325020 SCANS=3481 59.0126 541.0 60.943001 51.0 67.787498 158.0 67.791496 162.0 71.012604 500.0 75.007103 126.0 87.007401 82.0 89.017899 73.0 89.023201 999.0 101.0233 445.0 113.023102 263.0 119.033798 478.0 131.033798 75.0 143.033798 137.0 161.044693 118.0 170.447906 50.0 179.055496 545.0 205.395294 56.0 235.097595 93.0 303.077789 673.0 341.136993 63.0 371.150208 300.0 380.200104 53.0 475.676788 50.0 551.213501 927.0 597.129883 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325021 PEPMASS=369.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_148NEG:scan:4628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325021 SCANS=3482 71.0252 35.0 91.055496 38.0 146.061798 26.0 147.046097 80.0 163.088806 47.0 164.072601 86.0 164.928207 14.0 172.467102 11.0 175.088806 123.0 183.136002 11.0 250.125198 22.0 299.283997 12.0 311.142395 999.0 366.490204 11.0 369.101288 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325022 PEPMASS=965.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 82.1808 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QExHF03_NM_0002489:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325022 SCANS=3483 152.995697 25.0 159.400101 19.0 173.007996 28.0 187.838196 16.0 195.460297 19.0 206.385803 16.0 212.626297 17.0 218.389694 18.0 228.1194 19.0 233.936905 21.0 234.084 17.0 236.936905 19.0 241.011093 30.0 253.216995 36.0 255.233002 90.0 275.468994 19.0 281.248688 214.0 283.263702 41.0 299.201508 25.0 303.233093 196.0 304.235901 32.0 327.231995 32.0 375.289886 19.0 387.648804 22.0 400.116302 18.0 417.239899 81.0 502.567902 23.0 579.294006 73.0 686.67627 19.0 714.020874 45.0 877.709717 19.0 883.53241 999.0 956.091187 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325023 PEPMASS=570.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 243.0582 Da; putative annotation: N/A; putative formula: C11H9N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325023 SCANS=3484 59.013 67.0 61.987598 209.0 71.013298 63.0 83.049599 174.0 89.023903 85.0 91.9133 52.0 101.024101 54.0 109.029198 60.0 112.704903 26.0 121.029297 217.0 123.008698 52.0 125.0242 266.0 131.034805 30.0 135.045197 27.0 137.0242 35.0 145.257507 28.0 145.551804 28.0 146.960907 48.0 147.044998 67.0 149.060394 36.0 161.060593 34.0 166.998398 36.0 169.014099 736.0 170.0177 48.0 174.955994 103.0 175.076401 66.0 179.071396 58.0 191.035599 33.0 203.071701 46.0 205.086807 559.0 206.090195 89.0 217.086105 30.0 246.016205 39.0 247.024902 56.0 249.026306 25.0 273.003601 50.0 274.012085 114.0 275.018188 53.0 297.114685 31.0 300.998901 180.0 305.030304 82.0 313.056 29.0 325.108612 167.0 326.112091 38.0 327.123688 999.0 328.127289 258.0 333.025299 59.0 333.90799 26.0 361.017303 35.0 507.185791 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325024 PEPMASS=224.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100497 L-(-)-Phenylalanine|L-Phe|L-2-Amino-3-phenylpropionic acid|(S)-alpha-Amino-benzenepropanoic acid|(S)-a-Aminohydrocinnamic acid (delta mass: 60.0333 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325024 SCANS=3485 72.0093 79.0 81.046204 13.0 103.055801 296.0 111.054802 82.0 126.0672 49.0 147.045395 893.0 151.076904 54.0 152.081802 24.0 163.088501 37.0 164.070801 999.0 180.076996 59.0 180.113602 181.0 224.1017 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325025 PEPMASS=319.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 90.0166 Da; putative annotation: N/A; putative formula: H2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325025 SCANS=3486 78.9608 288.0 96.969902 999.0 138.977203 176.0 168.987793 130.0 229.014603 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325026 PEPMASS=387.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.9179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325026 SCANS=3487 59.013802 195.0 59.354599 16.0 61.997398 15.0 66.194 16.0 71.014 153.0 71.613403 16.0 77.514297 17.0 78.234001 16.0 87.540298 19.0 89.024597 312.0 101.024597 164.0 112.922699 23.0 112.985802 999.0 113.024696 111.0 113.989403 23.0 114.989998 178.0 115.040199 24.0 115.0765 80.0 119.035004 112.0 127.001602 54.0 130.502396 17.0 131.0354 35.0 134.485901 23.0 136.785797 17.0 137.542099 15.0 143.035294 46.0 149.045807 20.0 157.3983 21.0 161.046097 62.0 165.3797 21.0 179.056595 208.0 180.973694 44.0 182.917892 29.0 182.976807 24.0 183.028 40.0 183.064407 248.0 221.067093 60.0 221.123505 18.0 227.376099 18.0 244.441498 18.0 250.9655 22.0 251.052597 28.0 254.908203 19.0 286.730804 18.0 296.135315 19.0 337.780609 19.0 341.109589 269.0 346.80481 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325027 PEPMASS=911.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 448.1001 Da; putative annotation: N/A; putative formula: C21H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:1884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325027 SCANS=3488 71.721802 10.0 107.013702 25.0 108.021202 12.0 108.357903 10.0 113.485901 10.0 121.0298 22.0 133.029602 21.0 151.003601 143.0 163.003601 30.0 178.998901 47.0 184.608093 11.0 211.041 17.0 227.0354 21.0 243.029694 110.0 244.595901 11.0 245.045898 19.0 254.021698 25.0 255.029999 266.0 271.024811 622.0 272.033112 21.0 283.024811 20.0 284.032806 40.0 285.040497 331.0 300.027405 750.0 301.035309 158.0 447.093689 117.0 463.088501 999.0 652.715515 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325028 PEPMASS=1155.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 578.1409 Da; putative annotation: N/A; putative formula: C27H26N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run285:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325028 SCANS=3489 109.029404 86.0 121.029503 18.0 123.045097 69.0 125.024399 469.0 133.029495 24.0 137.024399 135.0 139.039993 18.0 149.024399 50.0 151.0401 114.0 159.045197 19.0 161.024506 196.0 161.060806 34.0 162.032303 19.0 163.0401 30.0 164.011597 39.0 165.019394 41.0 175.0401 112.0 177.019302 50.0 179.035004 47.0 187.0401 72.0 188.048004 34.0 201.055695 20.0 202.078796 97.0 203.071396 107.0 205.014206 31.0 205.050598 75.0 215.035095 19.0 217.050705 24.0 221.081894 22.0 229.050598 43.0 243.029907 44.0 245.045502 49.0 245.081894 119.0 255.029999 99.0 256.037811 91.0 257.04541 24.0 269.045502 22.0 273.04071 25.0 281.045502 47.0 283.024902 28.0 285.040497 39.0 287.056213 86.0 289.071808 288.0 299.056305 27.0 339.087585 42.0 407.077301 332.0 425.088013 513.0 451.103699 123.0 559.124573 22.0 577.135193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325029 PEPMASS=919.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 342.0943 Da; putative annotation: N/A; putative formula: C20H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run314:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325029 SCANS=3490 109.029503 87.0 121.029503 21.0 123.045197 76.0 125.024399 516.0 133.029495 23.0 137.024399 152.0 139.040207 23.0 149.024399 45.0 151.0401 122.0 159.045197 22.0 161.024506 243.0 161.060806 37.0 162.032303 22.0 163.040207 25.0 164.011597 41.0 165.019394 54.0 175.0401 95.0 177.019394 58.0 179.035004 53.0 187.0401 70.0 188.047897 34.0 201.056 19.0 202.078796 79.0 203.071396 122.0 205.014206 36.0 205.050598 92.0 217.050598 27.0 221.081894 27.0 227.071396 24.0 229.050705 44.0 243.029907 32.0 245.045502 43.0 245.081894 139.0 255.029999 89.0 256.037689 83.0 257.045502 29.0 269.045502 26.0 273.040588 23.0 281.045593 46.0 283.024902 23.0 285.040497 36.0 287.056091 90.0 289.071686 300.0 299.056091 29.0 339.087494 39.0 407.077087 303.0 425.087585 521.0 451.10321 120.0 559.123718 23.0 577.134521 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325030 PEPMASS=384.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325030 SCANS=3491 72.993401 13.0 116.050301 17.0 128.050903 56.0 130.065399 59.0 142.066299 114.0 158.060104 455.0 186.055603 191.0 203.444794 30.0 204.066696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325031 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325031 SCANS=3492 55.018002 17.0 59.009399 28.0 59.012699 625.0 63.179901 13.0 71.012802 401.0 73.028503 46.0 78.958 37.0 83.012703 32.0 85.028503 99.0 85.576401 15.0 87.007599 87.0 88.039299 105.0 89.016998 30.0 89.023399 999.0 89.0298 28.0 89.042801 28.0 91.079399 14.0 95.0131 19.0 96.968597 40.0 97.028603 18.0 99.007797 19.0 101.023399 475.0 111.007301 19.0 113.0233 288.0 119.033897 394.0 119.383797 14.0 125.023201 23.0 128.033905 75.0 129.018402 123.0 129.037399 24.0 131.033997 83.0 143.033798 78.0 149.0448 49.0 159.029205 17.0 161.044693 131.0 179.055496 109.0 185.870499 15.0 191.055695 33.0 203.054901 23.0 221.066101 256.0 222.025497 15.0 222.546005 21.0 233.065308 26.0 251.077896 40.0 293.0802 57.0 337.082489 69.0 382.749298 18.0 383.072906 22.0 383.121185 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325032 PEPMASS=395.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 216.0426 Da; putative annotation: N/A; putative formula: C12H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:7207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325032 SCANS=3493 59.012798 810.0 59.792999 118.0 61.9874 227.0 71.013 349.0 88.039597 170.0 89.023499 999.0 89.397003 138.0 90.510101 119.0 101.023399 377.0 106.270699 128.0 113.023399 163.0 119.034302 278.0 127.050301 166.0 215.0345 915.0 221.674103 264.0 306.201813 174.0 335.174591 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325033 PEPMASS=791.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 464.2264 Da; putative annotation: N/A; putative formula: C24H37N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:11308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325033 SCANS=3494 51.039001 35.0 53.3629 39.0 60.569099 40.0 61.9958 36.0 65.234596 36.0 75.600304 49.0 83.050003 104.0 88.213303 42.0 91.913803 93.0 105.260201 45.0 112.985901 59.0 121.029404 225.0 147.045197 69.0 147.7388 49.0 165.055603 102.0 169.014404 56.0 179.070602 64.0 188.137405 50.0 192.439896 43.0 195.066406 159.0 198.013702 50.0 205.0867 430.0 206.0905 53.0 218.064194 51.0 232.753204 44.0 247.685196 47.0 248.803604 50.0 249.5242 54.0 279.411102 47.0 323.128998 217.0 327.12381 999.0 328.126892 184.0 354.727997 48.0 417.277008 46.0 437.953888 50.0 502.226501 47.0 505.687012 46.0 525.125793 55.0 653.499512 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325034 PEPMASS=539.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 327.0974 Da; putative annotation: N/A; putative formula: C16H17N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325034 SCANS=3495 79.9571 82.0 80.964897 116.0 132.045395 25.0 212.002502 999.0 213.005997 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325035 PEPMASS=490.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.0778 Da; putative annotation: N/A; putative formula: C13H17NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325035 SCANS=3496 57.033798 15.0 59.013 38.0 71.013199 36.0 72.992302 33.0 73.028503 13.0 78.958504 19.0 79.956802 74.0 80.9645 11.0 85.0289 330.0 85.033897 16.0 95.013298 104.0 103.003601 36.0 113.0243 999.0 114.027397 11.0 121.065598 147.0 124.007599 17.0 131.034805 21.0 134.097504 46.0 149.5802 11.0 149.987396 11.0 157.013107 10.0 171.006699 19.0 175.024506 213.0 178.087601 82.0 188.000198 17.0 191.014999 11.0 198.059296 68.0 201.022705 797.0 202.026001 115.0 203.017502 142.0 204.022598 19.0 242.049194 314.0 243.053406 12.0 260.9664 11.0 269.293701 11.0 297.449188 10.0 314.070709 140.0 342.139404 18.0 489.134491 348.0 490.137085 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325036 PEPMASS=424.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 245.0536 Da; putative annotation: N/A; putative formula: C9H11NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325036 SCANS=3497 59.0126 999.0 59.857201 79.0 62.517399 83.0 67.446999 88.0 71.012497 466.0 72.007896 88.0 73.028099 123.0 73.713203 89.0 84.007896 312.0 85.028297 332.0 86.023499 168.0 87.0438 234.0 89.023201 333.0 90.346199 85.0 101.0233 324.0 110.060097 144.0 113.023003 185.0 114.018303 192.0 115.038399 281.0 119.033699 195.0 126.018303 316.0 129.0186 82.0 139.002396 123.0 144.029007 239.0 154.049698 380.0 158.008499 90.0 172.060303 354.0 179.054993 215.0 182.045395 250.0 190.0345 200.0 200.055801 193.0 203.441193 80.0 408.298096 117.0 424.105896 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325037 PEPMASS=1137.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380205-01_C27H35ClN4O6_2(6H)-Isoquinolineacetic acid, 7-(acetyloxy)-alpha-[3-[(aminoiminomethyl)amino]propyl]-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo- (delta mass: 592.2413 Da; putative annotation: N/A; putative formula: C34H41O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_GG8_01_8244:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325037 SCANS=3498 208.017395 26.0 222.0345 12.0 266.158508 18.0 275.062103 11.0 278.158997 12.0 280.174408 14.0 282.146088 14.0 304.112305 11.0 310.143188 67.0 311.121185 11.0 320.162415 18.0 327.105408 60.0 328.110901 723.0 329.111694 52.0 330.112488 45.0 334.179596 58.0 344.143799 16.0 345.132599 11.0 346.118805 82.0 346.186188 13.0 350.226501 14.0 363.202301 14.0 370.118103 152.0 388.130493 999.0 389.137207 119.0 390.131012 60.0 399.183197 48.0 405.227112 46.0 417.200989 13.0 424.179504 41.0 441.205109 844.0 442.21051 143.0 443.20459 39.0 459.217407 64.0 460.222504 27.0 483.214813 51.0 484.212891 26.0 485.229187 11.0 501.225708 155.0 502.225494 11.0 502.257111 12.0 503.225311 34.0 545.218323 320.0 546.222717 54.0 547.213928 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325038 PEPMASS=299.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325038 SCANS=3499 59.0131 298.0 61.9874 149.0 71.014397 75.0 89.018402 224.0 96.031898 75.0 96.958298 75.0 104.996696 149.0 106.041901 75.0 109.026497 75.0 119.037201 75.0 120.052902 373.0 121.065201 75.0 123.043297 75.0 133.0233 75.0 136.042206 75.0 137.022598 75.0 143.099792 75.0 147.043793 149.0 157.083694 75.0 159.044998 149.0 163.027405 75.0 165.056 75.0 169.057693 75.0 171.070007 149.0 173.064697 75.0 177.120605 75.0 179.048599 75.0 192.052994 75.0 193.0905 75.0 196.058502 149.0 197.079193 75.0 199.078903 75.0 203.002502 149.0 209.082596 75.0 211.072693 224.0 213.059998 75.0 223.024704 149.0 225.054703 75.0 227.098099 75.0 237.098495 75.0 238.016998 149.0 239.063202 474.0 241.040405 75.0 253.080902 224.0 255.106094 999.0 271.007812 75.0 281.066498 373.0 282.997192 75.0 299.078705 149.0 299.258514 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325039 PEPMASS=245.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 79.8075 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_106NEG:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325039 SCANS=3500 51.954102 29.0 52.4781 28.0 54.677101 29.0 57.095299 28.0 57.360298 29.0 61.9884 55.0 76.882401 28.0 79.957703 66.0 110.560204 33.0 121.030296 146.0 122.038002 188.0 123.046097 191.0 131.195099 31.0 166.088593 999.0 168.897202 28.0 189.868195 55.0 192.600494 28.0 199.903503 127.0 216.757294 30.0 226.784897 35.0 226.807602 31.0 245.896805 59.0 246.046097 535.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325040 PEPMASS=350.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Girinimbine (delta mass: 87.9802 Da; putative annotation: N/A; putative formula: C3H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:30_b3t2_double_KO:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325040 SCANS=3501 221.084396 16.0 233.084305 115.0 234.092697 41.0 235.100098 33.0 246.092194 13.0 247.100098 11.0 260.109314 31.0 261.116302 22.0 262.12381 999.0 288.106903 11.0 306.114014 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325041 PEPMASS=397.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E2 CollisionEnergy:102040 (delta mass: 45.9689 Da; putative annotation: N/A; putative formula: H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325041 SCANS=3502 54.479099 83.0 55.148102 87.0 57.867199 81.0 66.144302 88.0 70.204002 91.0 78.097504 83.0 93.360802 81.0 107.050201 106.0 109.065697 99.0 110.054802 88.0 110.059196 81.0 113.097 97.0 115.0961 86.0 119.552498 76.0 125.985901 85.0 152.548203 84.0 161.596405 79.0 173.477905 233.0 173.7005 82.0 175.112396 209.0 187.076401 230.0 189.128403 524.0 213.818802 98.0 233.118301 248.0 235.134094 108.0 245.353302 84.0 271.207001 999.0 315.196899 960.0 333.207886 605.0 346.791992 96.0 351.218689 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325042 PEPMASS=388.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325042 SCANS=3503 126.091003 23.0 130.085999 75.0 161.095993 22.0 163.111603 997.0 180.138 11.0 191.106796 25.0 213.987305 11.0 229.010605 20.0 276.196686 94.0 320.186615 999.0 388.174194 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325043 PEPMASS=487.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl glucuronide; LC-tDDA; CE10 (delta mass: 179.0575 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325043 SCANS=3504 57.033798 24.0 59.012901 169.0 71.013 65.0 73.0289 11.0 75.008003 204.0 85.0289 367.0 87.008102 59.0 89.023903 42.0 92.050003 49.0 95.013298 134.0 96.959999 27.0 99.0084 134.0 103.003098 48.0 113.0243 866.0 115.003998 44.0 117.019096 93.0 118.030502 25.0 129.018997 50.0 131.037903 14.0 132.045395 168.0 134.061203 23.0 157.014801 24.0 174.056 19.0 175.024597 156.0 178.050995 104.0 181.123901 11.0 212.003204 13.0 268.021088 23.0 290.069702 34.0 308.077606 999.0 309.082489 71.0 309.136597 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325044 PEPMASS=838.675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 659.6192 Da; putative annotation: N/A; putative formula: C39H77N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325044 SCANS=3505 59.012699 999.0 71.012802 672.0 72.991997 24.0 73.028397 22.0 78.958 23.0 83.012901 27.0 85.028503 51.0 87.007797 30.0 88.039398 18.0 89.023499 995.0 95.012901 27.0 101.023598 695.0 113.023697 296.0 119.034401 255.0 131.034607 40.0 143.0345 46.0 149.045105 18.0 152.995697 55.0 161.045593 32.0 179.055801 33.0 239.2388 49.0 278.245911 14.0 280.264191 139.0 283.263702 106.0 290.246887 12.0 308.259003 36.0 331.264313 28.0 349.34729 103.0 377.339203 16.0 379.358185 20.0 395.35199 51.0 419.254608 21.0 420.384399 99.0 448.377808 11.0 658.616089 267.0 676.627625 70.0 820.647278 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325045 PEPMASS=263.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_F9_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325045 SCANS=3506 52.742901 13.0 55.006401 16.0 56.4226 15.0 56.786301 13.0 59.012299 14.0 63.9599 16.0 66.113602 13.0 66.134499 18.0 66.457703 15.0 66.632797 15.0 70.225502 13.0 73.549004 15.0 75.007301 147.0 75.987297 16.0 84.8964 19.0 87.0075 26.0 87.077103 16.0 88.2341 20.0 92.927498 18.0 97.191803 16.0 99.007401 69.0 125.652298 18.0 126.977997 21.0 129.018097 244.0 132.977997 32.0 135.028702 33.0 137.210495 18.0 149.307404 15.0 157.291107 17.0 159.028503 19.0 177.039398 43.0 186.935303 18.0 187.930496 19.0 195.050293 999.0 215.839401 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325046 PEPMASS=234.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_06:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325046 SCANS=3507 59.0126 330.0 70.016502 16.0 78.499298 10.0 87.730904 12.0 101.826302 11.0 115.156197 10.0 116.049698 118.0 121.837898 11.0 123.010803 12.0 142.065506 76.0 144.0811 37.0 188.046295 17.0 188.071106 999.0 189.073898 18.0 190.050507 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325047 PEPMASS=451.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100933 Deoxycholate|Deoxycholic acid|desoxycholate|3alpha,12alpha-Dihydroxy-5beta-cholanic acid|3alpha,12alpha-Dihydroxy-5beta-cholanate (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:15M.N8:scan:6339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325047 SCANS=3508 311.234894 26.0 311.240295 25.0 317.285187 21.0 325.256989 22.0 327.2677 176.0 327.280609 31.0 329.284607 138.0 329.299408 20.0 343.264496 146.0 343.275787 37.0 343.283386 13.0 345.280701 448.0 347.295288 346.0 347.312408 22.0 355.263885 134.0 355.277405 17.0 373.272003 36.0 373.275909 33.0 389.265411 23.0 389.269409 33.0 389.273499 27.0 389.281494 13.0 389.970306 20.0 389.976288 24.0 389.980408 20.0 389.984406 23.0 389.988403 26.0 389.992493 19.0 389.998505 14.0 390.002594 13.0 390.01059 12.0 391.198395 12.0 391.202393 13.0 391.206512 13.0 391.289215 999.0 392.066589 61.0 392.117096 13.0 392.127197 175.0 392.206085 42.0 392.210114 31.0 392.222198 42.0 392.226288 22.0 392.276794 21.0 392.284912 41.0 392.290894 36.0 392.299011 34.0 392.305115 15.0 392.311096 14.0 392.335388 22.0 392.3414 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325048 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325048 SCANS=3509 59.0131 249.0 71.013298 708.0 85.029099 208.0 87.008598 80.0 89.024101 616.0 93.034401 62.0 99.008797 201.0 101.0243 383.0 106.994003 50.0 113.024399 453.0 119.034897 208.0 121.029503 324.0 123.045097 999.0 125.024399 75.0 131.034698 66.0 143.034897 205.0 161.045197 279.0 179.055603 282.0 185.039505 52.0 189.3358 56.0 203.054703 62.0 221.067093 61.0 245.065903 73.0 263.076508 87.0 323.0979 832.0 341.10849 629.0 447.150208 691.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325049 PEPMASS=529.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325049 SCANS=3510 57.0331 24.0 59.012402 146.0 61.611301 19.0 71.012299 118.0 73.027901 88.0 83.012199 53.0 83.048798 44.0 85.028198 109.0 87.007202 22.0 87.0439 25.0 97.028099 36.0 99.007401 51.0 99.0439 41.0 101.022903 170.0 106.995598 20.0 109.064301 25.0 113.023003 72.0 118.724403 22.0 121.064201 31.0 125.095901 47.0 125.382401 20.0 163.026794 26.0 169.085693 36.0 171.101593 69.0 187.037094 28.0 187.097305 35.0 299.1315 54.0 299.165497 999.0 303.135986 51.0 321.147614 804.0 363.160889 33.0 461.218903 933.0 483.200195 898.0 483.270203 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325050 PEPMASS=825.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 484.0478 Da; putative annotation: N/A; putative formula: C24H12N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325050 SCANS=3511 59.012501 609.0 71.012497 903.0 78.940903 47.0 85.028198 86.0 87.007301 53.0 88.986702 290.0 89.023102 843.0 94.923798 70.0 96.958801 259.0 101.023102 323.0 108.936302 57.0 113.023201 439.0 118.964996 59.0 119.033699 175.0 119.946297 68.0 136.938904 220.0 137.939194 53.0 140.866806 42.0 142.312103 41.0 145.060806 48.0 147.546295 40.0 148.724594 42.0 156.909805 48.0 158.933701 187.0 159.992798 62.0 161.0448 45.0 175.986801 119.0 179.055405 174.0 183.074203 45.0 198.9207 179.0 200.931 380.0 200.947296 610.0 201.932693 51.0 202.002899 142.0 212.944397 679.0 214.002899 44.0 254.954498 48.0 266.155396 45.0 297.855286 51.0 305.271301 42.0 341.109589 241.0 350.631012 50.0 420.100403 61.0 483.040588 999.0 484.037506 171.0 484.098785 49.0 780.429077 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325051 PEPMASS=266.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 87.0314 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325051 SCANS=3512 50.987301 41.0 58.004501 41.0 59.012501 776.0 66.978996 44.0 71.012398 509.0 77.052597 54.0 85.027802 79.0 86.023399 490.0 89.023003 999.0 91.797203 52.0 91.801903 77.0 95.012604 51.0 101.023102 459.0 104.033897 220.0 104.579903 53.0 113.023102 295.0 119.033699 351.0 119.929901 45.0 121.7062 51.0 147.230804 40.0 174.422302 45.0 181.840607 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325052 PEPMASS=433.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.1031 Da; putative annotation: N/A; putative formula: C13H23O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325052 SCANS=3513 71.013298 50.0 72.9925 31.0 85.0289 292.0 87.008102 10.0 89.023804 13.0 95.013298 123.0 99.008202 11.0 101.023903 13.0 103.002899 16.0 113.023697 999.0 115.002899 29.0 129.018494 12.0 131.034195 32.0 133.013504 46.0 157.013397 14.0 175.023895 432.0 177.127502 149.0 193.034103 32.0 221.117203 35.0 397.148499 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325053 PEPMASS=1183.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 856.3732 Da; putative annotation: N/A; putative formula: C55H56N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325053 SCANS=3514 83.049797 132.0 101.060699 50.0 109.029503 48.0 115.076401 83.0 121.029503 181.0 122.032898 11.0 147.045105 77.0 179.071304 76.0 205.086899 617.0 206.090195 63.0 217.0867 11.0 327.123688 999.0 328.127106 159.0 591.24408 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325054 PEPMASS=488.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 125.999 Da; putative annotation: N/A; putative formula: C4H3N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325054 SCANS=3515 78.958504 60.0 124.990097 17.0 124.999603 17.0 211.003601 88.0 362.032196 86.0 362.05191 999.0 415.972809 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325055 PEPMASS=479.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 172.9727 Da; putative annotation: N/A; putative formula: C4H3N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:3590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325055 SCANS=3516 74.024696 27.0 100.039398 14.0 112.042 11.0 127.056198 16.0 128.038498 108.0 143.051407 130.0 146.056 21.0 153.070007 17.0 154.005905 22.0 160.010895 32.0 167.089096 18.0 177.036804 35.0 179.051605 88.0 197.0672 35.0 210.092102 28.0 210.098999 39.0 228.100403 21.0 242.090805 11.0 254.082199 130.0 272.096313 186.0 288.068787 89.0 305.101196 12.0 306.084686 999.0 339.086609 26.0 440.954315 22.0 442.929504 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325056 PEPMASS=411.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosaminic acid (delta mass: 217.0565 Da; putative annotation: N/A; putative formula: C5H11N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_H:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325056 SCANS=3517 59.012402 77.0 68.012604 16.0 71.012398 11.0 74.0233 427.0 86.0233 103.0 89.022797 15.0 98.023399 91.0 101.023102 18.0 116.927101 25.0 128.034103 67.0 158.044998 66.0 176.055695 18.0 194.066498 999.0 195.070007 18.0 216.048599 75.0 260.038696 13.0 315.081909 19.0 411.123505 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325057 PEPMASS=421.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 79.9927 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325057 SCANS=3518 59.012199 49.0 63.960999 173.0 71.012199 60.0 78.917503 79.0 78.984497 999.0 89.022903 141.0 101.022797 44.0 113.022797 47.0 119.033302 58.0 143.033798 12.0 149.043594 12.0 161.044296 21.0 179.054993 137.0 341.10791 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325058 PEPMASS=587.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Glu (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325058 SCANS=3519 116.072502 36.0 128.035202 51.0 157.135406 18.0 183.113602 16.0 185.094193 12.0 201.124603 72.0 227.068802 10.0 227.104202 111.0 243.064804 19.0 244.065506 15.0 244.168594 11.0 245.074997 18.0 245.115204 999.0 421.174286 24.0 525.231628 24.0 569.258484 35.0 587.266479 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325059 PEPMASS=214.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 15.0212 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:12679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325059 SCANS=3520 79.957603 76.0 80.9655 12.0 93.997101 18.0 121.053596 18.0 134.025406 12.0 135.028595 28.0 155.986404 29.0 156.989594 53.0 162.020004 20.0 163.023605 131.0 167.981506 12.0 171.010605 39.0 171.139603 24.0 172.013199 178.0 175.036896 11.0 177.994293 20.0 183.005295 13.0 184.968307 32.0 199.000397 42.0 199.955505 999.0 200.008408 22.0 200.084595 28.0 214.569901 14.0 214.979202 397.0 215.002304 44.0 215.014603 17.0 215.031799 311.0 215.049896 70.0 215.074707 122.0 215.108398 89.0 215.129593 42.0 215.144699 56.0 215.165802 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325060 PEPMASS=765.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 386.1001 Da; putative annotation: N/A; putative formula: C20H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325060 SCANS=3521 107.051399 133.0 117.698502 12.0 119.052101 100.0 132.888702 42.0 150.028305 28.0 151.039093 31.0 151.075806 57.0 153.052002 34.0 163.041 586.0 165.912598 12.0 181.0504 173.0 181.170303 27.0 195.065903 999.0 201.074707 29.0 215.039902 31.0 215.104507 41.0 227.111694 56.0 228.078293 27.0 236.942093 23.0 242.090698 52.0 243.105499 35.0 253.089203 16.0 270.083588 27.0 285.115814 42.0 287.0896 16.0 302.265289 28.0 302.384186 32.0 303.123108 925.0 304.129211 67.0 378.049988 13.0 379.140808 916.0 380.148895 86.0 385.087585 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325061 PEPMASS=911.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 584.1762 Da; putative annotation: N/A; putative formula: C38H33PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3309:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325061 SCANS=3522 83.049896 56.0 109.029404 42.0 121.0289 140.0 205.089005 422.0 206.089294 36.0 227.072693 19.0 229.0289 45.0 271.052887 27.0 301.034912 49.0 314.053009 38.0 325.119293 100.0 326.732788 23.0 327.124115 999.0 328.135406 41.0 330.2901 39.0 331.650391 36.0 477.174805 298.0 478.183594 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325062 PEPMASS=731.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piceatannol (delta mass: 488.1465 Da; putative annotation: N/A; putative formula: C20H28N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_RC9_01_2986:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325062 SCANS=3523 155.084106 11.0 157.067795 18.0 159.045502 28.0 173.062607 17.0 175.076004 98.0 183.041702 11.0 199.078506 69.0 201.057205 34.0 225.059494 40.0 243.067596 999.0 244.072906 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325063 PEPMASS=575.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maesopsin (delta mass: 288.0619 Da; putative annotation: N/A; putative formula: C19H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_RE7_01_3177:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325063 SCANS=3524 125.0242 202.0 152.010696 41.0 153.021103 11.0 173.055603 16.0 177.054794 31.0 178.994705 18.0 180.002808 22.0 201.057907 17.0 203.035294 11.0 243.0681 41.0 259.060791 444.0 269.052185 28.0 287.056 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325064 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325064 SCANS=3525 57.0336 51.0 59.013199 159.0 71.013298 88.0 72.992302 23.0 75.007896 65.0 79.956497 40.0 80.9646 21.0 81.952599 23.0 83.013 10.0 85.029099 489.0 87.008102 43.0 89.024002 36.0 95.013496 181.0 96.959396 58.0 99.008598 148.0 103.003098 23.0 107.049698 41.0 108.976501 21.0 112.040398 10.0 113.024399 688.0 114.027603 20.0 115.003601 36.0 117.0187 46.0 121.029503 999.0 122.032898 32.0 124.006897 23.0 126.003098 78.0 126.055496 23.0 129.018707 20.0 130.087708 18.0 141.001404 36.0 149.060593 22.0 156.012299 41.0 167.045105 14.0 175.024902 105.0 192.991501 12.0 193.553802 10.0 214.054794 110.0 215.056503 37.0 216.049805 15.0 218.083298 15.0 255.135696 17.0 258.044312 165.0 259.046204 47.0 260.04129 22.0 261.042786 11.0 296.098999 733.0 297.006287 12.0 297.101898 228.0 297.139709 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325065 PEPMASS=312.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 137.0476 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325065 SCANS=3526 57.0336 35.0 59.012901 138.0 71.0131 60.0 72.9925 14.0 75.008102 69.0 85.0289 459.0 87.008301 45.0 89.024101 16.0 92.050102 276.0 93.034302 41.0 95.013496 163.0 99.0084 103.0 103.003601 51.0 113.0243 682.0 115.003502 14.0 117.019302 37.0 129.019394 49.0 136.040207 999.0 137.024307 174.0 137.044098 31.0 146.961105 122.0 154.061798 71.0 174.955994 301.0 175.025101 86.0 175.097595 38.0 175.9599 36.0 176.899994 13.0 193.084793 12.0 254.8564 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325066 PEPMASS=189.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_A9_518:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325066 SCANS=3527 50.188999 43.0 55.694199 39.0 56.494202 45.0 57.346901 44.0 60.705101 47.0 61.151501 49.0 70.029297 94.0 71.024696 64.0 71.735901 48.0 72.008301 62.0 79.545799 64.0 95.024902 59.0 113.035698 473.0 114.0196 264.0 131.046295 999.0 177.266098 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325067 PEPMASS=488.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 211.0612 Da; putative annotation: N/A; putative formula: C6H14NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SerumSRM909c:scan:6126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325067 SCANS=3528 107.049896 21.0 121.029404 71.0 127.1129 97.0 134.037292 254.0 147.008698 14.0 205.159698 24.0 233.1548 65.0 277.144501 999.0 428.184387 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325068 PEPMASS=649.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 372.2307 Da; putative annotation: N/A; putative formula: C16H32N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:6080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325068 SCANS=3529 107.050003 21.0 121.029297 80.0 127.112701 87.0 134.037201 226.0 147.008606 15.0 205.158997 22.0 233.154495 71.0 277.144287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325069 PEPMASS=533.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 354.0792 Da; putative annotation: N/A; putative formula: C25H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325069 SCANS=3530 59.013599 203.0 71.013802 213.0 85.029198 31.0 87.008598 45.0 89.0243 728.0 89.028603 13.0 92.063904 17.0 101.0242 167.0 113.0243 231.0 119.0271 18.0 119.034798 189.0 125.024101 20.0 129.019302 201.0 131.035095 55.0 143.034897 209.0 149.045502 63.0 161.045502 161.0 163.061401 15.0 177.040695 11.0 179.042801 11.0 179.055893 999.0 179.078705 14.0 191.019302 64.0 315.124695 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325070 PEPMASS=625.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 432.0494 Da; putative annotation: N/A; putative formula: C17H16N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325070 SCANS=3531 59.0135 23.0 71.013397 19.0 72.992798 43.0 89.0243 35.0 101.0243 20.0 103.003502 44.0 113.0243 58.0 131.034897 46.0 133.014099 11.0 153.016495 14.0 154.995804 10.0 157.014206 13.0 163.024902 13.0 175.024597 27.0 193.035202 899.0 215.017303 63.0 289.018402 14.0 349.039093 47.0 391.049896 26.0 409.059906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325071 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325071 SCANS=3532 57.8092 10.0 59.0112 17.0 59.012798 283.0 71.012802 285.0 73.028397 23.0 83.012802 175.0 84.681297 11.0 85.028397 48.0 87.007698 106.0 89.023399 460.0 95.012703 27.0 96.061501 11.0 101.019897 14.0 101.023399 200.0 113.023399 406.0 115.075401 988.0 119.033997 197.0 125.023102 33.0 129.090805 30.0 131.034103 66.0 139.075607 11.0 141.018402 11.0 143.033997 130.0 145.436996 10.0 149.044403 43.0 157.0858 21.0 161.044495 142.0 179.055298 325.0 191.055298 22.0 210.170105 10.0 323.097595 170.0 341.108093 999.0 393.175415 25.0 430.740112 13.0 439.181702 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325072 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.1516 Da; putative annotation: N/A; putative formula: C16H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325072 SCANS=3533 52.742699 51.0 59.012798 699.0 60.356201 55.0 61.604099 45.0 67.525703 49.0 69.726196 52.0 71.012802 406.0 85.028297 66.0 87.7202 51.0 89.023399 872.0 100.598099 51.0 101.023499 396.0 113.023399 227.0 113.058403 67.0 119.033897 441.0 132.0811 61.0 143.034103 144.0 161.044601 88.0 179.055099 356.0 217.363098 178.0 219.065598 182.0 222.189102 61.0 227.070206 180.0 262.120605 999.0 303.513397 92.0 307.491699 56.0 307.967102 53.0 335.138611 59.0 341.744293 57.0 442.183594 508.0 457.207489 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325073 PEPMASS=247.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G12_125:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325073 SCANS=3534 71.049698 124.0 72.044998 51.0 74.0606 43.0 99.044998 25.0 102.055901 144.0 126.092201 12.0 129.055695 14.0 204.1241 999.0 205.127106 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325074 PEPMASS=373.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 175.0632 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325074 SCANS=3535 71.012299 13.0 80.049004 12.0 81.033096 67.0 82.028297 396.0 82.952599 80.0 83.048698 13.0 84.007599 13.0 84.0439 37.0 84.949699 43.0 85.027901 55.0 92.049004 51.0 94.028297 116.0 95.012497 18.0 96.0439 11.0 98.0597 18.0 101.023003 10.0 107.036201 47.0 108.043999 974.0 109.027901 25.0 110.0233 44.0 110.0597 37.0 111.043602 15.0 112.038902 258.0 114.054497 10.0 116.049202 13.0 124.039001 75.0 126.054703 53.0 128.033997 16.0 130.064697 41.0 130.0858 11.0 134.023407 12.0 136.039001 999.0 146.059799 20.0 174.022797 12.0 174.054901 281.0 198.039795 91.0 243.189896 11.0 255.113098 15.0 329.191406 12.0 373.186401 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325075 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 171.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S034:scan:16201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325075 SCANS=3536 103.044098 118.0 113.025002 141.0 116.051804 80.0 117.018097 68.0 118.066498 184.0 131.037506 787.0 132.042404 154.0 145.0569 200.0 146.061493 999.0 147.064102 80.0 162.022507 43.0 164.019608 37.0 175.0233 83.0 211.174698 50.0 231.060104 39.0 232.100006 74.0 235.058105 53.0 235.094894 65.0 243.028397 36.0 257.149506 137.0 260.09729 55.0 278.146088 38.0 304.084106 60.0 311.023102 201.0 312.041199 75.0 312.122986 41.0 313.029999 81.0 313.049408 40.0 313.116211 81.0 313.175415 41.0 314.09259 61.0 314.112213 106.0 315.075897 41.0 315.112488 41.0 315.180115 187.0 316.11499 41.0 317.045898 82.0 317.194794 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325076 PEPMASS=457.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 260.035 Da; putative annotation: N/A; putative formula: C12H9N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325076 SCANS=3537 79.957001 201.0 80.964897 16.0 94.017303 11.0 95.013496 14.0 96.959801 27.0 99.045601 11.0 101.024399 12.0 108.021896 17.0 109.029404 106.0 110.0326 39.0 111.034302 12.0 121.029503 12.0 123.008797 131.0 123.045097 29.0 138.032303 149.0 149.060394 10.0 153.055893 56.0 160.645004 13.0 163.040894 17.0 163.076096 29.0 164.048004 38.0 166.998505 228.0 179.071198 42.0 182.022095 999.0 197.045502 503.0 236.558197 13.0 243.033203 31.0 259.027496 36.0 273.9375 12.0 281.118988 12.0 281.356903 13.0 377.123291 49.0 419.149414 16.0 457.080688 644.0 457.368103 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325077 PEPMASS=266.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 131.0431 Da; putative annotation: N/A; putative formula: C2H5N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:4004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325077 SCANS=3538 59.012402 14.0 79.955803 21.0 83.048401 11.0 92.048897 33.0 93.0522 26.0 116.0336 27.0 120.004799 30.0 124.005699 18.0 128.033905 19.0 129.036804 11.0 134.045502 64.0 135.029495 999.0 136.038803 119.0 136.058105 44.0 137.042206 151.0 138.015503 252.0 156.026001 69.0 164.069901 67.0 177.101898 24.0 178.105194 87.0 200.015396 26.0 204.084198 18.0 205.916794 12.0 221.091797 17.0 222.094803 181.0 248.025803 15.0 248.074203 45.0 266.033813 51.0 266.064209 42.0 266.087494 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325078 PEPMASS=475.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run803:scan:2473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325078 SCANS=3539 93.034599 37.0 137.024506 423.0 202.078796 155.0 202.095993 32.0 202.100601 22.0 279.066498 31.0 290.058411 11.0 291.066711 41.0 292.07431 22.0 294.090088 32.0 305.082001 13.0 306.089996 95.0 307.061401 225.0 307.096893 12.0 322.0849 185.0 337.108307 999.0 337.128296 10.0 475.051697 12.0 475.140015 13.0 475.304199 10.0 475.342804 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325079 PEPMASS=519.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.1906 Da; putative annotation: N/A; putative formula: C18H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:QC_mix_NEG_2:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325079 SCANS=3540 59.013901 589.0 71.014099 659.0 73.002701 137.0 73.030098 175.0 89.024803 999.0 99.009201 187.0 101.024902 604.0 109.651299 131.0 113.024498 197.0 123.082603 129.0 149.046295 227.0 157.182999 119.0 161.0457 211.0 163.114105 326.0 187.265106 126.0 191.875793 133.0 207.140198 166.0 208.940201 131.0 233.065903 137.0 243.654205 156.0 287.102112 197.0 387.202698 344.0 489.512909 133.0 519.248291 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325080 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 131.0371 Da; putative annotation: N/A; putative formula: C8H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325080 SCANS=3541 53.566399 14.0 55.0177 36.0 57.033199 65.0 58.9454 16.0 59.012501 844.0 68.996696 17.0 71.012497 564.0 72.991699 850.0 73.028099 364.0 75.007301 230.0 82.804298 17.0 83.012497 52.0 85.028099 624.0 87.007301 322.0 89.023003 384.0 91.728302 19.0 91.803299 18.0 92.049202 72.0 95.012398 123.0 99.0075 98.0 101.023003 373.0 103.002296 385.0 104.036797 18.0 113.016602 21.0 113.023102 999.0 113.031097 43.0 115.002296 66.0 117.017998 78.0 118.028297 21.0 120.0439 91.0 129.018097 47.0 131.033905 195.0 132.044296 230.0 133.013 120.0 144.044403 50.0 146.023697 178.0 147.031494 283.0 148.039398 388.0 157.013306 75.0 159.029297 47.0 160.039505 464.0 163.023895 39.0 172.039703 47.0 174.055603 82.0 175.024002 77.0 179.021393 25.0 193.034607 644.0 202.050201 33.0 324.072113 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325081 PEPMASS=625.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 298.1477 Da; putative annotation: N/A; putative formula: C21H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:10731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325081 SCANS=3542 57.723499 25.0 59.013199 39.0 60.763599 24.0 60.908401 23.0 71.013397 32.0 83.049797 179.0 89.0242 46.0 89.8909 28.0 90.320099 27.0 91.9133 61.0 95.945702 25.0 101.0243 70.0 101.060898 58.0 112.985901 120.0 113.024902 31.0 115.076599 90.0 115.814003 30.0 119.164597 24.0 121.029503 173.0 125.024597 41.0 125.185898 25.0 127.841499 26.0 147.045395 77.0 151.003998 44.0 165.128693 76.0 169.014603 58.0 179.071793 51.0 183.139099 289.0 187.040497 38.0 190.962006 29.0 205.086899 485.0 227.129196 108.0 300.999786 92.0 301.052612 32.0 327.12381 999.0 508.971893 37.0 537.098389 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325082 PEPMASS=132.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 43.9719 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G12_125:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325082 SCANS=3543 53.591702 18.0 55.018101 21.0 58.005199 28.0 58.380901 24.0 59.010201 36.0 59.0131 996.0 60.422001 21.0 60.974201 77.0 68.412697 22.0 71.013298 295.0 72.9925 58.0 73.028801 33.0 75.008202 605.0 76.649002 23.0 89.024101 446.0 91.039803 999.0 101.0019 102.0 101.0243 771.0 107.489502 25.0 111.389198 25.0 131.034698 67.0 132.867905 155.0 132.987503 27.0 132.996399 806.0 133.006607 36.0 133.051193 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325083 PEPMASS=949.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 534.2478 Da; putative annotation: N/A; putative formula: C29H34N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325083 SCANS=3544 93.040901 26.0 108.022598 24.0 110.506897 19.0 122.036797 31.0 123.046501 228.0 123.079498 27.0 133.080795 21.0 135.039093 19.0 135.091904 22.0 137.022293 87.0 137.098495 23.0 138.031006 100.0 139.035507 23.0 146.940399 20.0 149.059998 42.0 149.087204 27.0 149.102402 42.0 151.040405 342.0 152.048904 66.0 153.054504 137.0 157.062698 25.0 171.076996 26.0 174.072693 53.0 174.101807 21.0 175.075607 252.0 179.032303 52.0 181.012894 40.0 182.022202 417.0 189.092407 73.0 192.040298 21.0 195.031296 51.0 196.037399 408.0 197.044495 927.0 203.066299 21.0 207.098801 28.0 210.021301 20.0 216.711304 34.0 217.055496 31.0 217.087006 999.0 218.089096 55.0 229.006393 24.0 245.088593 24.0 285.071899 37.0 303.009613 33.0 346.860107 25.0 415.140289 451.0 416.136505 46.0 416.1698 26.0 439.220398 19.0 452.155701 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325084 PEPMASS=873.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asperuloside (delta mass: 460.1161 Da; putative annotation: N/A; putative formula: C19H28N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8291:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325084 SCANS=3545 119.049698 58.0 147.044296 999.0 148.048798 22.0 161.056107 21.0 189.059906 16.0 191.034698 142.0 233.046494 43.0 251.054901 56.0 413.106903 435.0 414.111115 24.0 459.114685 256.0 460.116089 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325085 PEPMASS=387.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325085 SCANS=3546 57.0345 105.0 59.013901 55.0 69.034599 75.0 81.034599 84.0 83.014 129.0 91.460602 54.0 93.034401 115.0 95.014 44.0 95.050301 124.0 97.029701 197.0 108.021698 97.0 109.029602 717.0 121.029701 106.0 122.037697 83.0 123.045303 510.0 123.053596 48.0 125.024498 291.0 135.045593 99.0 137.024597 160.0 139.040298 89.0 145.029999 60.0 146.038101 36.0 147.044998 49.0 149.024704 107.0 150.032501 50.0 151.0401 206.0 159.045303 132.0 160.053497 43.0 161.061203 104.0 162.033005 51.0 163.040207 59.0 164.012207 36.0 165.019394 90.0 167.0345 35.0 173.061203 44.0 175.076706 41.0 177.056396 43.0 179.035507 105.0 187.040695 96.0 188.048492 89.0 191.071899 53.0 203.071899 219.0 205.050507 162.0 221.081604 52.0 227.070908 60.0 245.082001 419.0 289.072113 999.0 299.128387 54.0 343.118896 211.0 387.14621 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325086 PEPMASS=398.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 203.047 Da; putative annotation: N/A; putative formula: C5H9N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B10_Apple_Apple1:scan:37 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325086 SCANS=3547 57.033798 36.0 59.013 31.0 60.012798 14.0 69.033302 10.0 71.012901 35.0 75.008202 212.0 84.013702 10.0 85.028603 80.0 87.008003 62.0 89.023903 12.0 97.029198 14.0 99.008102 65.0 100.008904 51.0 111.008301 21.0 113.0243 15.0 114.024498 48.0 129.019608 233.0 141.020004 15.0 142.019302 49.0 156.034897 22.0 159.028702 26.0 174.046707 16.0 177.039398 23.0 184.031006 12.0 195.051804 209.0 202.040405 107.0 220.050003 113.0 278.058807 14.0 398.099915 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325087 PEPMASS=329.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Ile (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325087 SCANS=3548 70.945801 19.0 89.969803 15.0 107.049301 33.0 119.0494 21.0 129.104004 43.0 130.087296 189.0 141.105499 60.0 143.117401 11.0 163.035599 41.0 180.064301 111.0 187.104797 17.0 232.130707 48.0 249.159698 50.0 293.149414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325088 PEPMASS=378.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 37.5511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325088 SCANS=3549 59.012402 56.0 66.265099 41.0 71.012398 19.0 89.022903 95.0 101.023003 26.0 119.033501 54.0 143.034103 22.0 161.044907 31.0 179.054794 171.0 180.058807 43.0 199.019196 22.0 215.032593 44.0 216.035904 46.0 217.029602 184.0 341.108612 999.0 341.12619 13.0 342.111694 434.0 343.11319 91.0 378.089508 184.0 379.081207 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325089 PEPMASS=796.632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 617.5759 Da; putative annotation: N/A; putative formula: C41H71N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_13_HILICneg:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325089 SCANS=3550 59.014 917.0 59.018398 149.0 71.014099 674.0 73.346901 169.0 88.7425 173.0 89.024399 999.0 101.024597 524.0 113.024803 348.0 119.035103 241.0 179.056198 353.0 255.233994 170.0 280.262604 154.0 309.316498 212.0 475.851715 155.0 618.576782 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325090 PEPMASS=739.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 398.1041 Da; putative annotation: N/A; putative formula: C21H23N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325090 SCANS=3551 59.012501 521.0 71.012299 409.0 73.794296 201.0 87.5382 191.0 89.023102 795.0 89.460999 203.0 101.022797 467.0 112.985001 226.0 113.023003 424.0 119.0336 283.0 123.044098 220.0 124.8778 243.0 125.0233 329.0 131.942398 199.0 140.253403 232.0 310.860809 232.0 323.097992 262.0 333.842407 241.0 369.098694 999.0 485.604187 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325091 PEPMASS=740.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 561.5113 Da; putative annotation: N/A; putative formula: C36H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:7660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325091 SCANS=3552 55.186501 55.0 59.012501 999.0 61.5756 57.0 62.568501 63.0 64.072304 70.0 66.2621 74.0 67.761803 57.0 69.290001 134.0 69.293999 379.0 71.012497 466.0 72.991798 78.0 73.678902 55.0 76.967796 54.0 88.334396 64.0 89.023003 360.0 96.777603 136.0 101.023003 330.0 113.023399 145.0 114.0783 67.0 117.4674 60.0 119.033401 292.0 143.033798 76.0 151.288696 63.0 154.024094 65.0 179.054596 89.0 300.918213 70.0 318.389404 70.0 383.157196 68.0 560.505615 472.0 578.515503 228.0 612.852478 68.0 678.738098 75.0 740.565979 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325092 PEPMASS=636.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 457.3931 Da; putative annotation: N/A; putative formula: C30H51NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E12:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325092 SCANS=3553 58.634102 234.0 59.013199 930.0 71.013397 541.0 76.190804 225.0 84.300301 208.0 89.0242 999.0 101.024498 371.0 101.976402 223.0 113.024803 358.0 119.035004 506.0 142.811707 271.0 161.044495 311.0 174.958496 230.0 199.973999 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325093 PEPMASS=646.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 305.2368 Da; putative annotation: N/A; putative formula: C5H23N17O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G3:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325093 SCANS=3554 51.793201 59.0 59.013199 263.0 62.191002 63.0 71.013397 192.0 87.0084 110.0 89.024101 687.0 91.920403 124.0 101.0243 196.0 107.618401 71.0 113.0243 122.0 118.498802 74.0 119.035301 197.0 143.0354 107.0 154.705093 97.0 179.056595 268.0 213.753799 76.0 235.810303 82.0 279.233307 999.0 341.109802 384.0 367.931488 87.0 481.311096 89.0 603.834717 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325094 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 180.1064 Da; putative annotation: N/A; putative formula: C11H17P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060081:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325094 SCANS=3555 92.338303 14.0 92.4282 14.0 95.013702 20.0 97.032898 14.0 104.142097 14.0 108.300598 13.0 113.0243 169.0 114.7034 14.0 127.714897 14.0 131.035004 41.0 131.3508 14.0 131.393005 13.0 131.465195 23.0 131.469299 17.0 131.476303 16.0 131.483002 14.0 131.488297 37.0 131.503601 54.0 131.511002 41.0 131.515793 36.0 131.520493 13.0 131.524704 26.0 131.536697 28.0 131.543793 17.0 131.552307 27.0 131.555603 16.0 131.561707 24.0 131.590103 13.0 131.868393 15.0 131.916306 15.0 133.644608 13.0 133.693405 13.0 137.4758 15.0 153.128494 36.0 160.873505 13.0 163.0242 18.0 167.344803 14.0 175.024704 159.0 175.086594 15.0 179.107605 24.0 188.479599 12.0 193.035095 999.0 197.117905 112.0 204.789398 16.0 235.755295 12.0 236.098495 13.0 304.221008 15.0 319.531494 13.0 345.231812 13.0 355.138489 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325095 PEPMASS=313.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 35.9778 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:2729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325095 SCANS=3556 70.028503 37.0 71.048698 15.0 79.956299 55.0 80.963898 18.0 87.055099 13.0 113.034401 12.0 130.032196 195.0 146.081406 795.0 147.058899 120.0 149.059906 11.0 184.072205 32.0 217.098404 15.0 217.1194 448.0 277.12381 999.0 313.167694 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325096 PEPMASS=148.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 59.9244 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325096 SCANS=3557 58.004601 54.0 59.012402 999.0 59.014801 11.0 71.012398 529.0 71.016403 14.0 72.991699 47.0 85.028099 83.0 89.023102 369.0 89.028603 10.0 92.958801 10.0 100.039299 43.0 101.022903 33.0 120.953697 128.0 121.028397 43.0 148.042892 88.0 149.023499 39.0 149.045197 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325097 PEPMASS=259.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 90.0211 Da; putative annotation: N/A; putative formula: C5H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325097 SCANS=3558 59.012798 233.0 110.027 281.0 118.980904 78.0 125.038002 180.0 151.058395 264.0 153.068695 44.0 155.059494 200.0 168.054092 139.0 169.058807 999.0 181.059998 481.0 199.050995 252.0 259.075592 115.0 259.10611 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325098 PEPMASS=407.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 228.1407 Da; putative annotation: N/A; putative formula: C10H20N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep3:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325098 SCANS=3559 85.028099 17.0 87.007301 33.0 87.043701 14.0 95.048897 14.0 97.028099 14.0 97.064697 16.0 99.043602 17.0 109.064499 15.0 111.043701 17.0 113.023201 19.0 123.0802 14.0 125.022797 14.0 125.059402 16.0 126.903297 14.0 135.043701 474.0 139.0383 16.0 149.095505 15.0 161.022598 14.0 161.095703 13.0 165.090103 16.0 177.0905 13.0 177.126999 15.0 179.033096 999.0 193.121597 13.0 205.121506 14.0 219.100296 16.0 233.152802 15.0 245.115906 17.0 259.167206 26.0 277.178497 14.0 277.213501 17.0 289.142487 14.0 289.177887 19.0 303.157288 22.0 303.193115 19.0 319.186707 19.0 321.166809 46.0 321.203186 33.0 333.13031 17.0 333.16629 23.0 347.146515 19.0 347.182587 35.0 363.145203 43.0 363.178101 55.0 365.118713 20.0 365.155304 86.0 365.193512 88.0 373.088715 509.0 391.130402 17.0 391.172791 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325099 PEPMASS=402.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 209.1774 Da; putative annotation: N/A; putative formula: C13H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325099 SCANS=3560 59.013302 299.0 71.013397 650.0 72.993103 999.0 73.028801 132.0 85.028999 575.0 89.024101 224.0 97.880402 138.0 101.023804 197.0 103.003197 210.0 106.194702 157.0 113.024101 982.0 131.033997 164.0 134.007996 128.0 140.752396 119.0 159.592102 124.0 168.321503 139.0 193.035599 577.0 204.394897 126.0 215.850204 124.0 218.553207 148.0 357.696411 153.0 377.881195 137.0 394.960785 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325100 PEPMASS=731.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 374.2134 Da; putative annotation: N/A; putative formula: C20H38S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:5220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325100 SCANS=3561 67.2743 10.0 73.025497 12.0 97.926903 11.0 110.2575 10.0 151.713394 11.0 179.108505 93.0 205.125595 25.0 245.155807 83.0 271.136108 31.0 289.146515 41.0 295.206085 19.0 301.218903 20.0 311.203491 114.0 313.219208 113.0 319.702515 11.0 329.217194 23.0 337.183105 23.0 339.198212 244.0 355.192993 72.0 357.208496 999.0 373.203888 241.0 391.213715 110.0 669.422913 17.0 687.426086 17.0 713.411194 24.0 731.409973 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325101 PEPMASS=613.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 434.2182 Da; putative annotation: N/A; putative formula: C19H35N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325101 SCANS=3562 59.014099 757.0 71.014099 492.0 77.288902 49.0 88.074203 51.0 89.024696 999.0 101.024696 421.0 113.024902 314.0 116.375298 50.0 119.035599 452.0 134.385803 57.0 143.035202 73.0 161.046005 122.0 174.897202 51.0 179.057205 387.0 441.087402 66.0 567.268982 197.0 613.201172 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325102 PEPMASS=633.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 129.9697 Da; putative annotation: N/A; putative formula: H-2N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325102 SCANS=3563 59.0144 133.0 71.014503 82.0 87.010101 88.0 89.012398 74.0 89.024399 333.0 91.678101 44.0 101.025002 180.0 113.025703 100.0 116.313904 49.0 119.036697 111.0 128.960907 369.0 161.047104 94.0 179.056 398.0 200.948898 113.0 221.067993 234.0 341.114105 86.0 503.163696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325103 PEPMASS=1186.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 829.671 Da; putative annotation: N/A; putative formula: C51H92NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325103 SCANS=3564 52.680599 42.0 84.960098 45.0 214.884399 43.0 265.696014 49.0 267.570496 44.0 313.221191 96.0 339.196594 116.0 357.208893 999.0 825.937683 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325104 PEPMASS=860.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00204 PE 40:5 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:7448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325104 SCANS=3565 140.010101 29.0 140.011002 32.0 140.011902 25.0 178.288406 41.0 178.289703 61.0 178.290894 53.0 196.035095 37.0 196.036606 38.0 196.038101 27.0 283.254608 67.0 283.257202 215.0 283.259705 382.0 283.262299 517.0 283.264801 421.0 283.267395 249.0 283.269989 88.0 285.25351 54.0 285.256104 83.0 285.258606 79.0 285.2612 49.0 303.227203 33.0 303.230103 42.0 303.23291 36.0 329.222595 26.0 329.2258 31.0 329.229004 34.0 329.232208 34.0 329.235413 90.0 329.238586 317.0 329.241791 650.0 329.244995 999.0 329.248199 983.0 329.251404 627.0 329.254608 295.0 329.257812 80.0 480.296692 46.0 480.302399 77.0 480.308014 92.0 480.31369 65.0 480.319305 35.0 792.512329 33.0 792.524292 128.0 792.536194 245.0 792.548218 358.0 792.560181 322.0 792.572205 199.0 792.584229 87.0 860.526917 35.0 860.540405 40.0 860.554016 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325105 PEPMASS=830.645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 651.5889 Da; putative annotation: N/A; putative formula: C43H77N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096965_n:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325105 SCANS=3566 50.786098 122.0 59.012402 876.0 59.5201 137.0 59.608299 125.0 63.610901 119.0 69.041397 117.0 71.012299 585.0 75.024399 111.0 77.350899 132.0 84.530197 134.0 86.492401 123.0 89.022797 999.0 99.398804 115.0 101.023102 371.0 113.023499 387.0 119.0336 434.0 130.111206 126.0 177.084595 165.0 179.055603 278.0 196.813293 146.0 309.314514 229.0 410.363586 453.0 771.112915 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325106 PEPMASS=481.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 252.0855 Da; putative annotation: N/A; putative formula: C10H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325106 SCANS=3567 92.053902 32.0 100.041298 86.0 116.052696 118.0 142.068497 123.0 144.076096 24.0 156.066299 17.0 156.085403 31.0 168.078003 18.0 168.087204 12.0 183.095596 49.0 185.108902 295.0 212.071594 10.0 229.097794 999.0 251.078995 172.0 303.014587 12.0 481.134003 79.0 481.189789 721.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325107 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_G2_n:scan:26 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325107 SCANS=3568 58.0033 101.0 59.012402 551.0 62.425598 84.0 66.580002 81.0 71.012398 342.0 73.431702 91.0 78.468399 93.0 82.5597 101.0 88.6269 90.0 89.022903 958.0 89.081596 103.0 91.8675 160.0 101.023003 399.0 113.023102 240.0 119.033501 278.0 128.996704 112.0 131.033707 154.0 143.033905 209.0 155.557297 95.0 156.993698 98.0 164.301498 110.0 173.423706 93.0 174.872498 107.0 179.055405 489.0 187.985397 113.0 219.729202 140.0 323.535797 117.0 341.109009 999.0 366.67981 112.0 371.17569 115.0 388.339386 102.0 417.020508 114.0 424.181488 111.0 443.99469 120.0 451.099609 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325108 PEPMASS=694.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylphenylalanylvaline (delta mass: 389.1852 Da; putative annotation: N/A; putative formula: C22H23N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325108 SCANS=3569 51.069 29.0 51.695202 31.0 58.026001 33.0 58.028702 171.0 61.310699 29.0 66.927696 31.0 73.316704 33.0 113.738701 33.0 116.070702 784.0 116.079903 44.0 188.070801 231.0 202.123199 472.0 257.663605 38.0 263.139313 62.0 303.156708 92.0 305.150909 999.0 339.123199 33.0 446.801514 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325109 PEPMASS=1079.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of jaceidin (delta mass: 720.1627 Da; putative annotation: N/A; putative formula: C38H41O4PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_GA2_01_3196:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325109 SCANS=3570 139.040604 11.0 175.007004 17.0 258.018585 18.0 286.012909 93.0 301.035614 41.0 314.005707 80.0 329.031189 388.0 330.034698 18.0 344.054688 678.0 345.058411 50.0 359.077515 999.0 360.081909 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325110 PEPMASS=385.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglycylglycine (delta mass: 212.212 Da; putative annotation: N/A; putative formula: C10H24N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325110 SCANS=3571 58.028599 11.0 70.028503 28.0 74.023399 495.0 79.956001 11.0 83.048897 16.0 87.055 999.0 88.058296 20.0 98.023399 87.0 113.034302 29.0 129.065506 407.0 130.068802 14.0 131.0448 171.0 173.055298 504.0 174.058807 20.0 292.226898 10.0 310.237396 35.0 323.269104 13.0 367.258392 50.0 385.26889 400.0 385.329407 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325111 PEPMASS=233.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325111 SCANS=3572 50.484402 45.0 55.480999 46.0 59.0131 172.0 71.013199 192.0 73.028801 92.0 80.460899 56.0 89.023804 265.0 97.790001 46.0 101.0242 81.0 118.980499 87.0 149.833801 57.0 151.061005 999.0 151.072205 94.0 175.006393 284.0 193.017197 828.0 210.292694 52.0 213.023804 417.0 227.583893 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325112 PEPMASS=1015.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 840.4169 Da; putative annotation: N/A; putative formula: C44H56N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:6963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325112 SCANS=3573 71.012199 41.0 72.9916 196.0 85.023102 20.0 85.027901 270.0 87.007103 10.0 89.022697 20.0 92.108902 24.0 95.012497 93.0 101.022903 23.0 103.002296 62.0 105.017899 285.0 113.023003 999.0 113.031303 18.0 129.018494 11.0 131.0336 19.0 161.007904 30.0 175.023804 271.0 193.034393 164.0 215.503204 12.0 268.772186 11.0 319.029114 19.0 351.059113 12.0 580.599304 12.0 839.407776 39.0 983.418701 112.0 1015.437317 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325113 PEPMASS=393.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.1206 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325113 SCANS=3574 52.2271 185.0 53.0453 198.0 55.3526 227.0 59.013802 999.0 71.014 515.0 74.789497 190.0 77.666 200.0 78.959099 325.0 83.159302 234.0 89.024696 340.0 91.457802 424.0 91.462898 460.0 101.0242 299.0 102.762398 207.0 110.156898 236.0 113.024597 275.0 133.870102 227.0 161.045303 358.0 258.255188 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325114 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305017 Ellipticine (delta mass: 2.3916 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S010:scan:4740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325114 SCANS=3575 151.037704 69.0 154.061798 226.0 164.069794 36.0 216.1418 124.0 225.089096 42.0 227.102997 42.0 242.990402 132.0 243.011307 88.0 243.072998 131.0 243.095001 263.0 244.094299 396.0 245.110794 999.0 246.111099 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325115 PEPMASS=798.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 34:1 (delta mass: 81.9966 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_09_NEG_MIX_Lip_02:scan:3691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325115 SCANS=3576 100.930199 23.0 158.971207 70.0 196.046005 11.0 227.197495 23.0 253.222305 12.0 255.2276 213.0 255.240799 76.0 281.247406 999.0 283.264008 52.0 452.275604 64.0 630.548584 97.0 634.398804 59.0 716.519226 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325116 PEPMASS=209.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 120.0428 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_D8:scan:122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325116 SCANS=3577 55.0187 28.0 57.034401 49.0 58.005901 45.0 59.013699 999.0 61.9883 26.0 71.013901 556.0 72.993202 69.0 73.029602 28.0 75.008797 81.0 78.959198 299.0 80.965302 15.0 83.014099 60.0 85.029602 46.0 87.008904 177.0 89.024498 248.0 92.928101 452.0 96.969704 401.0 99.008797 50.0 100.988197 28.0 101.024498 429.0 110.985397 61.0 111.009201 18.0 112.988297 135.0 113.024696 36.0 115.004204 24.0 118.998901 17.0 119.035202 139.0 124.007698 78.0 124.987503 26.0 129.019608 31.0 131.082901 311.0 133.014206 29.0 135.031204 17.0 142.998901 591.0 147.030594 23.0 156.0784 16.0 165.040298 28.0 173.009506 135.0 173.104706 177.0 174.997192 37.0 208.986694 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325117 PEPMASS=215.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of citramalic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325117 SCANS=3578 57.034401 23.0 85.029503 96.0 87.008698 136.0 103.039902 16.0 129.019394 34.0 147.024307 20.0 147.029907 999.0 147.036804 21.0 151.001099 12.0 154.983795 39.0 215.009598 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325118 PEPMASS=579.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 406.0683 Da; putative annotation: N/A; putative formula: C16H15N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS1_neg:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325118 SCANS=3579 83.049698 17.0 93.034599 87.0 99.008202 12.0 99.044098 27.0 111.045197 72.0 115.003799 38.0 133.013702 101.0 134.017502 12.0 137.023895 58.0 143.033997 15.0 155.0345 50.0 172.977203 10.0 173.044601 999.0 174.047897 40.0 175.048904 20.0 289.053589 883.0 290.058502 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325119 PEPMASS=484.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 309.0406 Da; putative annotation: N/A; putative formula: C9H3N13O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_106NEG:scan:5210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325119 SCANS=3580 71.014297 94.0 72.993599 41.0 85.030098 343.0 89.025002 33.0 95.014503 145.0 99.0093 11.0 101.025101 23.0 103.004303 10.0 113.0252 999.0 114.028503 27.0 115.004501 96.0 115.029198 15.0 129.020203 15.0 131.035995 34.0 133.015198 80.0 150.039505 48.0 152.028198 16.0 154.025406 72.0 157.015396 36.0 175.026199 310.0 177.030304 12.0 193.036804 27.0 264.04541 162.0 484.070099 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325120 PEPMASS=493.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.1218 Da; putative annotation: N/A; putative formula: C18H25O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325120 SCANS=3581 71.014099 20.0 72.993301 13.0 85.0299 286.0 89.024803 10.0 95.014297 122.0 101.024902 18.0 103.004204 21.0 113.024902 999.0 115.004097 12.0 131.035797 39.0 133.014999 20.0 134.061905 14.0 136.041107 10.0 136.077499 17.0 138.0569 17.0 157.014893 11.0 175.025803 440.0 193.036606 76.0 212.108902 24.0 230.119797 10.0 240.092194 27.0 255.115601 224.0 273.126495 53.0 281.095398 18.0 299.105286 21.0 317.116089 24.0 365.116913 13.0 475.138702 21.0 493.149597 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325121 PEPMASS=494.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 319.1253 Da; putative annotation: N/A; putative formula: C10H13N11O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325121 SCANS=3582 64.358299 19.0 65.474701 18.0 66.4869 17.0 67.387299 21.0 71.013901 26.0 72.993202 29.0 73.029701 21.0 73.280098 20.0 85.027298 28.0 85.0299 295.0 86.033096 59.0 90.837196 19.0 95.014297 118.0 96.017502 46.0 99.626198 20.0 108.480904 19.0 113.025002 999.0 114.028397 262.0 122.642998 20.0 131.035797 35.0 131.443802 19.0 147.787598 19.0 158.721298 20.0 175.025894 412.0 176.029404 108.0 180.207108 19.0 188.399307 19.0 193.036194 58.0 194.039795 35.0 213.112503 25.0 255.115295 81.0 256.119507 154.0 259.119812 19.0 274.1297 56.0 282.099304 25.0 357.28009 24.0 425.975311 25.0 476.141296 32.0 494.152008 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325122 PEPMASS=663.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 470.2455 Da; putative annotation: N/A; putative formula: C31H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325122 SCANS=3583 57.0336 33.0 59.0103 14.0 59.013 364.0 67.018204 13.0 71.0131 281.0 72.992401 339.0 73.028801 79.0 75.008102 236.0 84.0448 12.0 85.0242 14.0 85.028999 340.0 86.032204 29.0 87.008102 100.0 89.023903 141.0 92.084702 57.0 95.013496 68.0 96.9599 78.0 99.008698 81.0 101.0242 92.0 103.003403 135.0 109.040604 38.0 113.024399 497.0 114.027802 40.0 115.003197 13.0 117.019302 31.0 127.0513 121.0 128.035095 39.0 129.019196 18.0 131.035202 61.0 133.014206 34.0 145.061798 563.0 146.065704 65.0 157.014099 17.0 162.067902 12.0 175.024597 66.0 179.107697 15.0 193.035202 236.0 193.0522 12.0 205.123901 12.0 206.058701 57.0 207.061707 41.0 221.082108 59.0 222.0849 33.0 223.098099 14.0 263.103699 160.0 264.1073 72.0 397.114899 102.0 398.117798 142.0 399.167603 999.0 400.170685 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325123 PEPMASS=427.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 168.0278 Da; putative annotation: N/A; putative formula: C7H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097150_n:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325123 SCANS=3584 78.957497 298.0 87.007103 16.0 96.968102 999.0 120.220703 10.0 126.903603 42.0 136.916397 14.0 138.978699 48.0 140.209396 13.0 154.9272 97.0 167.020004 216.0 168.990005 52.0 171.0056 30.0 183.4617 13.0 197.044403 16.0 198.917496 16.0 199.000107 61.0 259.022308 484.0 272.850494 16.0 288.407288 12.0 365.527008 11.0 366.490692 12.0 372.797302 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325124 PEPMASS=488.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 147.0554 Da; putative annotation: N/A; putative formula: C4H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325124 SCANS=3585 44.997002 13.0 57.031399 30.0 59.012798 162.0 71.012703 178.0 73.028198 309.0 81.030602 25.0 83.0149 71.0 85.027 20.0 87.004303 17.0 89.022797 404.0 95.011703 15.0 97.029198 202.0 101.023102 556.0 102.0541 113.0 113.021698 104.0 115.040199 113.0 119.034103 153.0 125.023102 55.0 128.031403 100.0 131.035202 19.0 143.033707 173.0 146.044601 999.0 149.0439 17.0 161.048004 298.0 179.054993 265.0 221.066696 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325125 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325125 SCANS=3586 81.0336 26.0 96.9589 22.0 108.020699 29.0 109.028503 27.0 121.028603 11.0 122.036301 78.0 123.0336 12.0 123.044197 472.0 123.054604 13.0 125.023499 24.0 137.023804 17.0 145.086304 20.0 149.023407 12.0 151.039307 999.0 181.122604 11.0 207.066193 33.0 222.119598 13.0 225.044998 27.0 225.076599 452.0 225.1129 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325126 PEPMASS=662.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Warfarin (delta mass: 355.0715 Da; putative annotation: N/A; putative formula: C11H15N7O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325126 SCANS=3587 57.034 12.0 110.010803 31.0 161.024399 310.0 247.018204 33.0 250.063507 51.0 289.065399 164.0 307.097687 999.0 332.082306 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325127 PEPMASS=536.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 214.0233 Da; putative annotation: N/A; putative formula: C8H10N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325127 SCANS=3588 53.091702 11.0 69.771797 15.0 78.958504 999.0 89.658997 13.0 90.213997 12.0 96.9692 465.0 138.979706 56.0 150.874207 12.0 150.979004 12.0 158.925003 82.0 181.061295 14.0 195.006104 12.0 211.001099 59.0 213.016693 156.0 218.985199 12.0 224.1194 14.0 251.983505 13.0 272.956787 50.0 279.038788 23.0 279.62619 14.0 292.983002 78.0 322.008209 26.0 322.044495 563.0 322.27179 15.0 325.572296 13.0 383.999786 75.0 387.168915 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325128 PEPMASS=287.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of thymidine CollisionEnergy:102040 (delta mass: 45.9186 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0090_2:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325128 SCANS=3589 112.984398 26.0 125.034599 29.0 151.050293 38.0 241.082794 999.0 242.086395 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325129 PEPMASS=534.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrocidine B (delta mass: 46.0074 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:19891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325129 SCANS=3590 78.958397 26.0 83.016899 20.0 93.030602 35.0 107.048203 15.0 135.047607 42.0 152.992203 53.0 153.004501 18.0 154.002594 18.0 161.056702 18.0 188.071793 20.0 189.057404 69.0 192.982895 75.0 193.002502 20.0 239.188507 45.0 254.254501 34.0 255.208694 46.0 255.226105 23.0 269.94281 24.0 279.236694 48.0 281.241486 12.0 337.248413 40.0 338.227112 53.0 371.996094 14.0 401.032288 29.0 445.27951 629.0 446.284393 30.0 449.358795 46.0 488.280914 999.0 488.304688 160.0 488.325714 95.0 489.276215 151.0 489.297089 80.0 518.114014 33.0 534.128479 17.0 534.153015 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325130 PEPMASS=397.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 218.0248 Da; putative annotation: N/A; putative formula: C8H10O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325130 SCANS=3591 59.0098 32.0 59.0126 454.0 69.033096 48.0 71.012604 330.0 72.991699 27.0 73.028 30.0 74.023399 38.0 78.957802 181.0 80.915604 306.0 82.952797 36.0 85.028297 134.0 86.023399 28.0 87.007599 169.0 87.055199 46.0 88.039398 126.0 89.017502 29.0 89.023201 999.0 96.007896 27.0 96.958504 35.0 96.968399 558.0 97.028297 120.0 99.043999 37.0 101.0233 259.0 110.071098 44.0 113.023201 219.0 113.034302 25.0 114.018097 38.0 117.018204 53.0 119.033897 321.0 125.0233 182.0 127.039001 119.0 127.0495 40.0 128.034195 40.0 131.034393 30.0 137.023193 25.0 143.033905 83.0 149.044006 32.0 153.065704 32.0 154.0616 95.0 155.034195 264.0 161.044907 40.0 167.033798 32.0 172.991196 28.0 179.055496 206.0 185.092804 35.0 217.016998 40.0 298.968597 31.0 305.090393 32.0 315.166992 47.0 317.146088 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325131 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 234.1106 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325131 SCANS=3592 55.018501 15.0 58.005699 38.0 59.013599 988.0 71.013802 509.0 72.992996 47.0 73.029503 16.0 79.957298 108.0 80.965103 304.0 82.961098 19.0 83.013802 22.0 85.029503 92.0 87.008797 26.0 89.024399 413.0 90.985901 19.0 95.013901 39.0 96.959999 115.0 101.024399 317.0 113.024399 180.0 119.034897 174.0 131.035294 20.0 143.035004 29.0 161.045898 21.0 179.056503 27.0 197.117706 37.0 223.098297 15.0 241.106995 52.0 261.081085 17.0 279.091187 21.0 287.181091 24.0 323.080811 161.0 323.135712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325132 PEPMASS=422.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 195.0899 Da; putative annotation: N/A; putative formula: C10H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325132 SCANS=3593 82.028198 73.0 84.0438 13.0 112.038803 26.0 116.070198 30.0 127.086197 73.0 155.081497 12.0 155.117905 12.0 183.1129 509.0 227.103302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325133 PEPMASS=344.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 173.0409 Da; putative annotation: N/A; putative formula: C9H7N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325133 SCANS=3594 69.034103 11.0 71.013397 28.0 81.034302 90.0 82.037697 61.0 99.044899 20.0 100.048302 10.0 108.0215 39.0 109.029297 510.0 110.0326 347.0 111.008499 18.0 127.039803 815.0 127.045502 15.0 128.043198 565.0 128.050903 12.0 171.029694 999.0 172.033005 940.0 173.460999 35.0 264.027588 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325134 PEPMASS=340.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 73.9327 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3D:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325134 SCANS=3595 56.974701 36.0 68.439796 39.0 82.9785 34.0 91.451897 39.0 100.039001 36.0 108.019798 41.0 125.041199 37.0 133.015106 158.0 150.041794 834.0 173.4608 247.0 176.057098 158.0 232.513397 40.0 266.089294 999.0 326.830902 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325135 PEPMASS=416.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 230.0588 Da; putative annotation: N/A; putative formula: C14H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:11:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325135 SCANS=3596 101.042198 17.0 140.071198 31.0 142.068893 999.0 143.993896 26.0 186.059006 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325136 PEPMASS=639.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 298.1017 Da; putative annotation: N/A; putative formula: C12H19N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325136 SCANS=3597 50.0975 85.0 52.631901 84.0 56.491699 95.0 57.48 79.0 58.386299 99.0 59.012402 573.0 69.209602 95.0 71.012398 549.0 85.028099 157.0 89.023201 999.0 92.250702 104.0 96.778297 95.0 99.007401 260.0 101.022797 265.0 113.023201 534.0 119.0336 192.0 125.023201 439.0 131.034302 184.0 131.070297 862.0 143.033997 255.0 149.044205 155.0 161.0448 194.0 161.080902 259.0 167.0345 114.0 179.054794 143.0 323.099701 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325137 PEPMASS=356.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(.+/-.)-Alliin (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D79_NEG:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325137 SCANS=3598 53.825199 11.0 56.507301 12.0 58.7099 11.0 66.782997 11.0 67.311302 12.0 70.995499 62.0 71.9907 30.0 72.998596 118.0 73.029503 10.0 74.006401 265.0 82.739098 11.0 89.003197 18.0 89.006104 279.0 92.289902 10.0 97.873199 11.0 101.484703 11.0 108.831001 10.0 110.714699 10.0 111.834198 11.0 111.904297 11.0 114.037498 23.0 117.972198 35.0 128.576904 13.0 131.994003 14.0 132.065903 12.0 134.998795 915.0 144.570206 11.0 175.983704 22.0 176.037704 999.0 216.276199 11.0 239.423996 11.0 243.476898 11.0 259.428009 10.0 265.046814 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325138 PEPMASS=511.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 332.1234 Da; putative annotation: N/A; putative formula: C14H16N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096840_n:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325138 SCANS=3599 50.699001 122.0 59.012299 923.0 59.014702 163.0 71.012199 516.0 75.546501 151.0 89.023003 693.0 101.022797 234.0 112.015099 999.0 113.022499 250.0 113.259598 159.0 119.033401 163.0 165.054398 306.0 241.387695 185.0 269.017609 247.0 289.137909 155.0 331.1203 308.0 364.586395 175.0 369.085693 190.0 511.186005 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325139 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0526 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ01:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325139 SCANS=3600 59.012798 197.0 59.013302 410.0 59.013901 627.0 59.0144 582.0 59.0149 355.0 59.015499 147.0 71.012901 276.0 71.013702 456.0 71.014397 470.0 71.015099 297.0 89.022301 375.0 89.0233 713.0 89.0243 999.0 89.025299 823.0 89.026299 485.0 89.027298 184.0 100.531601 162.0 101.022301 169.0 101.023499 343.0 101.024696 430.0 101.026001 234.0 113.022102 193.0 113.023499 283.0 113.025002 287.0 113.026398 203.0 115.016998 177.0 115.018501 479.0 115.019897 806.0 115.0214 886.0 115.022903 594.0 115.024399 297.0 119.032204 246.0 119.033798 437.0 119.035301 554.0 119.036903 404.0 119.038399 212.0 130.9832 162.0 179.0513 282.0 179.054092 466.0 179.057007 538.0 179.059906 366.0 179.062805 179.0 251.131393 171.0 251.1362 184.0 341.087708 328.0 341.095306 642.0 341.102814 907.0 341.110413 742.0 341.118011 444.0 341.125488 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325140 PEPMASS=475.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0586 Da; putative annotation: L-(?)-Arabitol - 30.0 eV; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325140 SCANS=3601 53.513901 40.0 59.012798 576.0 59.505699 31.0 67.895798 33.0 71.012802 529.0 73.028702 80.0 75.117699 34.0 85.028297 90.0 86.923302 31.0 87.007401 60.0 89.023399 938.0 95.905701 32.0 99.007896 39.0 101.023399 587.0 101.714104 37.0 113.0233 411.0 117.054703 70.0 119.033997 569.0 128.034302 100.0 129.018402 53.0 131.033798 298.0 133.049896 405.0 143.033905 123.0 149.044693 111.0 155.033798 107.0 157.190399 36.0 160.060699 81.0 161.0448 999.0 163.060104 126.0 179.055298 477.0 181.071594 199.0 200.059204 40.0 220.995102 85.0 221.065796 351.0 233.066605 167.0 238.082794 77.0 251.076996 60.0 295.10379 315.0 303.152802 33.0 306.196899 63.0 313.113403 206.0 313.187012 47.0 325.112915 103.0 343.122894 69.0 385.133514 60.0 451.120392 35.0 475.167511 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325141 PEPMASS=697.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 268.0943 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325141 SCANS=3602 57.033199 444.0 59.009602 19.0 59.012402 297.0 71.012299 74.0 73.028099 18.0 85.028099 15.0 91.864197 25.0 99.007797 12.0 99.0438 999.0 101.023102 336.0 112.984901 16.0 113.023003 53.0 114.786903 13.0 122.330101 13.0 123.0438 94.0 125.023102 83.0 159.028702 21.0 161.044403 645.0 221.066498 142.0 248.475494 10.0 261.098389 114.0 420.940002 14.0 429.140198 664.0 519.29718 11.0 534.392273 10.0 537.370972 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325142 PEPMASS=807.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoxyloganin (delta mass: 404.1314 Da; putative annotation: Lamiide; putative formula: C17H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325142 SCANS=3603 58.004799 33.0 59.0126 455.0 59.015598 26.0 68.996803 50.0 69.033302 326.0 71.012497 363.0 72.991798 23.0 83.012604 21.0 85.028198 57.0 89.023102 736.0 95.012604 36.0 95.049004 304.0 95.055 18.0 99.0439 27.0 101.023201 513.0 102.026398 18.0 111.0075 150.0 113.023201 227.0 119.033699 280.0 119.049202 34.0 121.028397 999.0 121.064499 52.0 122.031601 61.0 123.043999 228.0 127.038902 134.0 131.033798 22.0 137.059692 55.0 139.002594 152.0 139.038895 29.0 143.033905 39.0 147.044205 90.0 149.023499 50.0 149.044601 18.0 161.044998 54.0 163.039307 27.0 165.054794 306.0 166.058105 31.0 179.055405 228.0 179.070694 80.0 180.059006 18.0 181.049805 79.0 191.033905 49.0 209.045395 24.0 223.060806 209.0 224.064606 21.0 371.098206 317.0 371.145203 17.0 372.101196 60.0 403.124512 739.0 404.127289 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325143 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.1316 Da; putative annotation: Rhaponticin; putative formula: C21H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096975_n:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325143 SCANS=3604 59.012402 468.0 60.337002 56.0 71.012398 338.0 75.428001 51.0 77.785301 55.0 78.957703 60.0 81.364197 59.0 83.712997 61.0 86.097603 56.0 87.007599 67.0 89.023003 369.0 101.023201 161.0 113.023201 159.0 119.033302 84.0 125.0233 70.0 139.002701 88.0 167.035004 75.0 170.512604 70.0 175.097 262.0 179.0336 83.0 181.049393 60.0 193.050095 161.0 211.061005 179.0 226.923599 67.0 297.157196 61.0 302.6297 70.0 344.09079 89.0 359.115204 204.0 404.113007 132.0 419.135101 999.0 581.184387 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325144 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 148.0736 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325144 SCANS=3605 59.0131 999.0 71.0131 559.0 89.023499 635.0 101.023697 323.0 113.023697 178.0 119.034302 348.0 133.013596 215.0 165.075699 698.0 173.531799 526.0 173.551498 638.0 175.895798 137.0 284.953888 223.0 327.127808 882.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325145 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325145 SCANS=3606 59.0135 67.0 71.013702 72.0 72.992996 124.0 73.029297 19.0 75.008598 54.0 85.029404 58.0 87.008499 33.0 89.0243 91.0 99.008499 11.0 101.0242 46.0 103.0037 104.0 103.040001 89.0 113.024399 204.0 117.019402 17.0 129.019196 22.0 131.034698 64.0 133.014206 29.0 157.014008 25.0 163.024796 14.0 175.024796 44.0 193.035294 304.0 279.072113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325146 PEPMASS=397.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.1252 Da; putative annotation: N/A; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:5430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325146 SCANS=3607 50.915298 27.0 52.637299 24.0 52.7775 26.0 59.013401 79.0 71.013603 73.0 72.992897 139.0 85.029404 189.0 89.024399 82.0 89.283203 31.0 92.0644 34.0 95.013603 44.0 96.960098 57.0 103.003403 34.0 113.024399 999.0 115.003899 49.0 131.034698 43.0 133.014297 211.0 133.022995 31.0 157.013901 38.0 157.1017 48.0 159.117798 65.0 169.211197 29.0 175.024796 240.0 175.112595 54.0 199.776398 39.0 249.886993 33.0 397.151215 66.0 397.204803 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325147 PEPMASS=417.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 205.0354 Da; putative annotation: N/A; putative formula: C14H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325147 SCANS=3608 72.992699 11.0 79.9571 44.0 80.964996 57.0 85.029198 20.0 99.008202 11.0 113.0243 92.0 132.044601 11.0 145.061996 37.0 175.024506 25.0 193.035202 28.0 212.002197 999.0 241.109497 31.0 241.118103 27.0 417.183105 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325148 PEPMASS=272.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:5594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325148 SCANS=3609 59.012699 69.0 71.012703 44.0 72.991997 23.0 74.023598 19.0 80.963997 33.0 85.028297 17.0 87.007797 47.0 88.039101 31.0 89.023201 66.0 96.044601 12.0 96.959 350.0 98.023697 18.0 99.924797 20.0 101.070801 18.0 102.986 14.0 103.002502 979.0 104.006302 16.0 113.0233 32.0 114.018204 15.0 114.054901 23.0 116.927597 13.0 127.050201 13.0 128.033997 43.0 131.033905 16.0 136.953903 94.0 138.969299 61.0 142.086197 17.0 145.060806 34.0 167.082001 14.0 169.007202 14.0 175.024399 13.0 182.959702 38.0 186.076797 20.0 192.979797 16.0 193.034393 999.0 194.037094 35.0 201.123703 14.0 210.990707 22.0 211.071899 29.0 212.092896 12.0 227.067093 48.0 229.001694 56.0 232.983795 14.0 244.962097 15.0 254.980896 35.0 255.061798 38.0 272.991791 533.0 273.026093 15.0 273.072693 36.0 273.106506 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325149 PEPMASS=707.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.3097 Da; putative annotation: N/A; putative formula: C32H48O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325149 SCANS=3610 56.573799 24.0 59.012501 276.0 62.173 27.0 64.201897 28.0 67.736504 175.0 71.012497 287.0 87.007103 45.0 89.023201 608.0 101.023201 190.0 112.984001 35.0 113.023201 183.0 119.033798 268.0 131.033401 53.0 142.079498 25.0 143.033707 99.0 149.044601 47.0 161.044495 159.0 179.055298 999.0 225.061005 291.0 226.133698 22.0 276.916901 25.0 410.893799 28.0 422.55069 27.0 449.533997 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325150 PEPMASS=1099.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 594.0876 Da; putative annotation: N/A; putative formula: C18H24N6O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_RA2_01_3148:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325150 SCANS=3611 151.001205 37.0 169.0177 14.0 178.994904 40.0 254.024902 13.0 255.030899 56.0 271.023712 62.0 300.028595 910.0 301.03479 316.0 302.039612 13.0 463.085388 18.0 505.099304 999.0 506.103485 139.0 507.109406 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325151 PEPMASS=461.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 150.0525 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:8912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325151 SCANS=3612 59.013302 38.0 71.013397 31.0 83.050003 438.0 84.053299 23.0 89.0242 55.0 93.034401 81.0 109.029602 53.0 121.029602 422.0 122.032898 35.0 189.091995 109.0 190.095306 16.0 205.086899 555.0 206.090195 81.0 217.086807 10.0 311.128815 999.0 312.132111 249.0 313.134613 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325152 PEPMASS=927.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:0_20:3) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11-trienoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.0004 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_07.73:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325152 SCANS=3613 241.009003 16.0 255.2323 31.0 305.247009 38.0 391.226196 28.0 553.289185 18.0 571.298218 14.0 856.802612 11.0 859.540588 999.0 927.522583 48.0 927.566528 21.0 927.642578 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325153 PEPMASS=292.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 113.8889 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325153 SCANS=3614 54.321999 107.0 59.012699 370.0 61.987301 180.0 71.012703 391.0 72.867401 114.0 73.488403 99.0 88.039398 149.0 89.023499 999.0 90.932198 222.0 101.023102 295.0 101.713501 104.0 106.927399 266.0 113.023399 216.0 116.947899 366.0 121.347 101.0 128.034897 209.0 131.0336 198.0 131.081696 113.0 132.943207 219.0 158.959793 148.0 160.937805 423.0 161.044907 342.0 163.098297 112.0 274.127899 149.0 292.098785 165.0 292.142395 131.0 293.087402 816.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325154 PEPMASS=462.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 313.1176 Da; putative annotation: N/A; putative formula: C15H15N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325154 SCANS=3615 59.012798 654.0 59.594501 148.0 71.012901 386.0 71.1455 103.0 83.697899 122.0 88.039597 117.0 89.023399 999.0 100.086197 107.0 101.022797 134.0 113.023804 198.0 114.055397 212.0 127.049896 118.0 128.033997 564.0 149.0448 201.0 159.909103 105.0 162.223495 110.0 221.048798 246.0 270.145996 193.0 300.156189 389.0 300.190887 176.0 306.183594 128.0 342.168304 174.0 372.176605 910.0 378.470093 119.0 388.191101 145.0 462.198303 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325155 PEPMASS=430.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 145.9292 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Y:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325155 SCANS=3616 61.987598 76.0 64.969398 88.0 74.676003 38.0 76.3311 34.0 141.002106 333.0 158.978897 47.0 164.075195 68.0 164.9272 70.0 174.955902 60.0 192.9608 48.0 198.059692 406.0 228.9888 45.0 235.002197 57.0 267.00531 79.0 284.095795 917.0 285.100098 62.0 287.009094 47.0 306.983093 79.0 340.031006 999.0 341.03421 51.0 342.047699 186.0 386.037506 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325156 PEPMASS=357.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 145.93 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325156 SCANS=3617 79.956703 178.0 80.9645 223.0 85.029297 10.0 96.959801 11.0 113.0242 37.0 131.038193 10.0 132.045502 48.0 136.899994 66.0 180.889603 94.0 189.996506 15.0 212.002304 999.0 213.0056 55.0 233.986099 12.0 322.09729 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325157 PEPMASS=501.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 289.0955 Da; putative annotation: N/A; putative formula: C8H15N7O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_N:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325157 SCANS=3618 79.956703 90.0 80.9646 120.0 113.024597 37.0 123.045197 17.0 124.007401 90.0 132.045807 13.0 203.001495 109.0 212.002304 999.0 213.005295 63.0 213.998001 67.0 266.106903 234.0 288.09201 13.0 376.144897 41.0 501.158508 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325158 PEPMASS=1545.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spirodihydrobenzofuranlactam IV (delta mass: 1031.5114 Da; putative annotation: N/A; putative formula: C55H69N9O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325158 SCANS=3619 384.219513 32.0 410.23291 15.0 426.262787 14.0 452.245605 94.0 453.247711 16.0 470.255005 292.0 471.258698 60.0 496.231598 11.0 514.245422 999.0 515.24823 219.0 516.250488 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325159 PEPMASS=1286.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spirodihydrobenzofuranlactam IV (delta mass: 772.6459 Da; putative annotation: N/A; putative formula: C44H89N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325159 SCANS=3620 384.217987 62.0 410.233612 32.0 426.267395 20.0 452.243286 118.0 470.255615 356.0 471.260406 42.0 496.230286 12.0 514.244629 999.0 515.248291 174.0 516.259094 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325160 PEPMASS=252.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 59.9552 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325160 SCANS=3621 51.579601 11.0 53.389301 10.0 59.013599 61.0 59.8466 10.0 65.837799 12.0 67.959702 10.0 71.013702 72.0 72.992996 170.0 80.326103 13.0 83.285599 12.0 85.029404 37.0 89.024399 120.0 90.875801 12.0 91.043404 10.0 92.060699 16.0 92.0653 18.0 101.0242 71.0 103.003601 126.0 113.0243 197.0 115.028801 13.0 118.969398 27.0 129.019302 31.0 131.034897 122.0 133.014404 32.0 136.304199 14.0 157.014099 32.0 163.024597 14.0 175.025101 52.0 193.035294 999.0 195.039993 51.0 195.619293 14.0 227.603195 14.0 252.991104 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325161 PEPMASS=765.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 586.0814 Da; putative annotation: N/A; putative formula: C30H26N4O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325161 SCANS=3622 59.013802 412.0 61.881599 75.0 71.014 387.0 79.225899 71.0 89.024498 238.0 90.728203 74.0 92.670097 68.0 101.024696 98.0 102.770798 67.0 104.881897 75.0 113.024696 139.0 119.0354 89.0 125.684303 71.0 146.006699 79.0 179.050095 401.0 341.062012 999.0 363.0401 569.0 649.709106 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325162 PEPMASS=437.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 219.1111 Da; putative annotation: N/A; putative formula: C9H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325162 SCANS=3623 59.0131 36.0 59.013401 42.0 59.013599 29.0 71.012901 42.0 71.013199 76.0 71.013496 104.0 71.013702 84.0 71.014 49.0 71.049202 33.0 71.0495 62.0 71.049797 90.0 71.050102 82.0 71.0504 50.0 78.958702 28.0 78.959099 25.0 88.038803 42.0 88.0392 167.0 88.039597 474.0 88.040001 801.0 88.040398 999.0 88.040802 750.0 88.041199 430.0 88.041603 141.0 88.042 42.0 96.968803 24.0 96.9692 39.0 96.969704 41.0 96.9701 28.0 99.044098 37.0 99.044601 71.0 99.044998 104.0 99.045502 94.0 99.045998 58.0 99.046402 25.0 146.079803 49.0 146.080597 151.0 146.081406 258.0 146.082306 332.0 146.083099 256.0 146.084 150.0 146.084793 51.0 218.097 24.0 218.098495 95.0 218.100006 325.0 218.101593 612.0 218.103104 883.0 218.104599 788.0 218.106094 488.0 218.107697 211.0 218.109207 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325163 PEPMASS=555.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 337.1381 Da; putative annotation: N/A; putative formula: C14H27NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX2_60stepped_1E5_Top5_2:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325163 SCANS=3624 59.013302 36.0 59.0135 33.0 71.013 61.0 71.013298 100.0 71.013603 117.0 71.013901 83.0 71.014099 45.0 71.049599 41.0 71.049896 53.0 71.050201 40.0 88.038597 25.0 88.039001 72.0 88.039299 257.0 88.039703 577.0 88.0401 924.0 88.040497 999.0 88.040901 676.0 88.041298 350.0 88.041702 103.0 88.042099 30.0 98.060204 34.0 98.060699 58.0 98.061203 74.0 98.0616 55.0 98.062103 31.0 99.044296 45.0 99.044701 77.0 99.045197 100.0 99.0457 78.0 99.046204 45.0 146.080002 64.0 146.080795 162.0 146.081696 267.0 146.082504 314.0 146.083405 225.0 146.084198 124.0 146.085007 38.0 170.044098 56.0 170.045197 94.0 170.046204 113.0 170.047302 82.0 170.048294 46.0 218.098801 102.0 218.100296 336.0 218.101807 604.0 218.103302 831.0 218.104904 696.0 218.1064 420.0 218.107895 167.0 218.109406 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325164 PEPMASS=471.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 125.0147 Da; putative annotation: N/A; putative formula: C4H4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1694_Ld1s_spleen_P79_1_20200815002410:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325164 SCANS=3625 69.8367 48.0 71.4981 53.0 75.711304 50.0 78.954803 999.0 93.774101 60.0 96.968597 463.0 98.654602 52.0 108.268898 54.0 124.006699 104.0 134.046295 64.0 155.906693 55.0 166.989807 58.0 167.178802 54.0 172.025208 54.0 194.892395 60.0 211.000793 69.0 346.055511 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325165 PEPMASS=616.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 135.9757 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_B:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325165 SCANS=3626 61.987701 38.0 78.958504 34.0 92.927597 47.0 112.985603 70.0 152.995895 12.0 196.038406 127.0 214.049393 22.0 283.264587 999.0 284.26709 90.0 480.310089 345.0 481.310608 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325166 PEPMASS=504.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 292.0557 Da; putative annotation: N/A; putative formula: C10H8N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325166 SCANS=3627 79.956596 86.0 80.9645 127.0 113.024002 24.0 132.045197 26.0 212.002304 999.0 213.005203 46.0 269.065491 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325167 PEPMASS=566.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 391.1085 Da; putative annotation: N/A; putative formula: C21H18N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325167 SCANS=3628 51.234001 14.0 53.2033 14.0 53.7374 13.0 56.170799 16.0 59.0131 32.0 63.9618 176.0 71.013298 132.0 72.992599 94.0 79.956902 106.0 80.066597 16.0 84.045197 247.0 85.029297 253.0 85.337402 15.0 87.0084 21.0 89.024002 26.0 89.7696 16.0 94.387299 16.0 95.013901 126.0 96.913399 18.0 96.959702 18.0 113.024597 999.0 115.003403 94.0 115.010597 142.0 117.973701 16.0 121.029602 671.0 127.1521 18.0 129.020004 20.0 133.014496 98.0 137.006302 25.0 157.014496 29.0 160.040497 29.0 175.024902 426.0 177.0103 857.0 193.0504 220.0 194.054398 95.0 223.635696 17.0 245.013199 38.0 266.995209 145.0 267.997986 21.0 268.065002 526.0 273.008087 107.0 274.010803 42.0 275.005615 22.0 297.006195 35.0 297.062714 193.0 314.744904 20.0 364.566803 22.0 437.554901 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325168 PEPMASS=399.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 204.0438 Da; putative annotation: N/A; putative formula: C12H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325168 SCANS=3629 57.033699 41.0 59.013 36.0 61.009399 13.0 71.013199 47.0 75.008102 244.0 78.958504 111.0 83.013298 13.0 85.009804 13.0 85.028999 100.0 87.008301 63.0 89.023903 20.0 96.959801 63.0 96.969299 63.0 97.029297 27.0 99.008499 97.0 100.011902 14.0 101.004997 28.0 101.0243 13.0 110.9851 24.0 111.008698 69.0 113.0243 30.0 115.020699 51.0 123.008698 12.0 129.019302 292.0 130.022705 23.0 141.019196 47.0 143.015503 62.0 157.031296 21.0 159.0298 131.0 165.040497 24.0 173.026093 17.0 175.042297 20.0 177.040604 26.0 185.026505 36.0 189.040298 25.0 191.056305 18.0 195.050903 453.0 196.054703 36.0 202.040695 17.0 203.036804 112.0 207.068604 18.0 220.051102 29.0 221.047302 228.0 221.0569 16.0 222.051193 20.0 279.052887 21.0 284.124786 23.0 300.048889 61.0 398.098511 103.0 399.095215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325169 PEPMASS=578.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 289.0664 Da; putative annotation: N/A; putative formula: C9H15N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325169 SCANS=3630 57.034599 111.0 69.034698 84.0 80.026802 26.0 81.034698 115.0 83.014 164.0 93.034698 102.0 95.013901 31.0 95.050301 138.0 97.029602 215.0 105.034698 21.0 108.021797 85.0 109.029602 755.0 117.034698 27.0 121.029602 109.0 122.037498 114.0 123.045303 562.0 125.024498 333.0 135.045303 64.0 137.024506 276.0 138.032593 24.0 139.040207 96.0 145.029495 42.0 146.037598 31.0 149.024506 91.0 150.032394 47.0 151.040207 187.0 159.045303 95.0 160.053207 37.0 161.024597 27.0 161.060898 84.0 162.032303 32.0 163.040298 29.0 164.011795 65.0 165.019501 82.0 167.035202 33.0 173.060806 43.0 175.040298 42.0 175.076508 38.0 179.035202 130.0 185.060806 24.0 187.040298 84.0 188.048004 62.0 201.056 22.0 202.063797 37.0 203.071701 201.0 205.050797 161.0 221.082199 48.0 227.071594 30.0 245.082108 471.0 289.072205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325170 PEPMASS=433.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.1839 Da; putative annotation: N/A; putative formula: C15H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_4NEG:scan:5573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325170 SCANS=3631 71.013802 51.0 72.992798 33.0 75.008499 14.0 78.958603 16.0 85.029503 315.0 89.0242 22.0 95.010902 13.0 95.013802 146.0 96.959801 12.0 99.008499 14.0 101.0243 15.0 103.003601 17.0 113.024399 999.0 115.0037 14.0 131.034607 30.0 133.014297 48.0 152.996094 44.0 157.013901 18.0 173.474792 20.0 175.024902 285.0 193.035904 14.0 195.175797 133.0 213.185593 10.0 257.176514 238.0 387.217285 34.0 433.208191 83.0 433.259613 36.0 433.295288 23.0 433.325195 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325171 PEPMASS=839.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 646.3682 Da; putative annotation: N/A; putative formula: C36H54O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325171 SCANS=3632 59.013802 326.0 69.034599 35.0 71.013901 443.0 72.017303 35.0 72.993202 483.0 73.029701 106.0 73.5718 24.0 73.996597 41.0 74.997398 36.0 75.008904 425.0 80.960701 23.0 83.014 36.0 85.029701 582.0 86.032898 55.0 87.008904 121.0 87.033798 28.0 89.024498 154.0 95.014 126.0 99.008904 236.0 100.012299 53.0 101.024498 78.0 103.003899 187.0 113.020103 38.0 113.024597 999.0 114.027901 187.0 115.0037 68.0 115.028801 54.0 117.0196 65.0 120.790398 23.0 127.098396 29.0 129.019196 26.0 131.035202 94.0 133.014694 32.0 157.015106 29.0 175.025406 169.0 176.029007 40.0 193.035904 299.0 194.038803 68.0 195.040207 34.0 214.593597 24.0 214.661301 143.0 214.6745 73.0 270.98819 22.0 304.128296 90.0 351.057404 179.0 352.061493 141.0 353.062897 56.0 760.155884 23.0 838.402527 27.0 839.403687 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325172 PEPMASS=822.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.87 Da; putative annotation: N/A; putative formula: C13H27N2OP13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325172 SCANS=3633 57.0345 52.0 59.013802 312.0 60.017101 22.0 64.861702 15.0 68.998398 16.0 69.034599 19.0 71.014 545.0 72.017303 41.0 72.990898 17.0 72.993202 457.0 73.029602 89.0 73.996498 21.0 75.008904 471.0 76.012299 26.0 83.014 50.0 85.029602 535.0 86.032997 67.0 87.008904 146.0 89.024597 133.0 90.027802 14.0 91.379501 12.0 95.014 110.0 99.008904 251.0 100.012299 21.0 100.880501 13.0 101.024597 92.0 102.027901 13.0 103.003899 177.0 111.009003 19.0 113.024597 999.0 113.028 19.0 114.027901 136.0 115.003799 78.0 117.019501 77.0 129.019608 49.0 131.035294 75.0 132.038406 15.0 133.014496 38.0 157.014694 49.0 175.025101 123.0 176.028503 25.0 193.035797 289.0 194.0392 46.0 235.0466 23.0 289.057709 14.0 304.132385 49.0 351.057709 176.0 352.060913 71.0 353.060791 14.0 822.404724 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325173 PEPMASS=431.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 172.0179 Da; putative annotation: N/A; putative formula: C3H4N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325173 SCANS=3634 78.959801 31.0 96.970802 254.0 138.983795 33.0 168.993301 51.0 171.017395 11.0 199.004593 55.0 223.004898 26.0 241.012207 20.0 259.027588 999.0 273.035004 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325174 PEPMASS=351.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RM_BESC-845-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run871:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325174 SCANS=3635 108.021797 69.0 109.029602 34.0 141.982803 566.0 142.985504 11.0 142.990601 144.0 152.005997 12.0 152.011597 158.0 153.019394 87.0 165.019699 13.0 173.499695 20.0 185.001205 27.0 197.001495 15.0 202.078796 362.0 202.095901 68.0 202.100601 48.0 282.989288 18.0 305.04361 919.0 305.061798 10.0 305.124603 17.0 315.072388 999.0 315.09021 13.0 351.047791 24.0 351.129303 26.0 351.14859 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325175 PEPMASS=835.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 642.3546 Da; putative annotation: N/A; putative formula: C44H52P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325175 SCANS=3636 59.012798 280.0 60.075001 27.0 69.214401 24.0 71.012802 470.0 72.992104 420.0 73.028503 108.0 73.804703 24.0 75.007698 372.0 82.518799 27.0 82.521202 29.0 82.656799 24.0 83.012901 37.0 84.684998 24.0 85.028503 526.0 87.007797 114.0 89.023499 98.0 95.012802 131.0 99.007797 218.0 101.023598 98.0 103.002602 144.0 103.077301 29.0 104.952698 25.0 112.984802 82.0 113.023499 999.0 114.0271 22.0 115.002701 83.0 116.364601 33.0 117.018501 44.0 129.018906 58.0 131.034195 111.0 133.013306 44.0 134.134094 25.0 150.022995 22.0 151.987198 33.0 157.014099 52.0 163.022995 23.0 175.024399 214.0 176.269104 30.0 193.035095 504.0 235.046402 77.0 289.056702 44.0 303.496185 29.0 303.515686 34.0 303.549103 24.0 351.05719 452.0 446.655304 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325176 PEPMASS=171.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 29.0687 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0174_1:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325176 SCANS=3637 50.242802 14.0 55.913101 17.0 58.9902 13.0 61.811199 14.0 61.987 21.0 72.972 23.0 72.974098 354.0 76.956299 14.0 77.130501 16.0 85.028099 16.0 87.002197 32.0 90.757401 16.0 98.023201 19.0 99.985001 30.0 109.064499 65.0 119.454697 15.0 124.890099 129.0 126.091301 21.0 126.8797 90.0 127.075302 999.0 128.033905 24.0 128.0784 52.0 141.995804 295.0 144.044098 18.0 146.492996 17.0 170.987106 23.0 171.018906 39.0 171.065506 281.0 171.1017 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325177 PEPMASS=463.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF106_NEG:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325177 SCANS=3638 71.013199 24.0 75.008202 36.0 85.0289 219.0 87.008202 26.0 95.013298 96.0 99.008202 93.0 103.003197 29.0 113.023697 581.0 115.002899 17.0 117.0187 41.0 129.018799 37.0 135.029297 30.0 136.032501 11.0 150.055206 339.0 157.013702 10.0 175.023895 167.0 326.0867 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325178 PEPMASS=803.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 402.1573 Da; putative annotation: N/A; putative formula: C16H26N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A5_RA5_01_2967:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325178 SCANS=3639 146.035599 11.0 202.064896 17.0 209.001602 43.0 222.011307 14.0 228.081604 12.0 235.020905 17.0 237.072601 12.0 238.040695 26.0 263.066986 13.0 264.05661 64.0 319.111115 55.0 329.097504 13.0 365.181488 15.0 401.153107 999.0 402.157715 89.0 416.004395 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325179 PEPMASS=255.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325179 SCANS=3640 51.740799 67.0 59.860699 65.0 60.7901 91.0 63.922298 77.0 71.551102 79.0 72.044098 170.0 85.159897 70.0 86.715797 75.0 98.034599 154.0 127.049896 798.0 140.045303 609.0 144.046005 99.0 154.061203 411.0 197.067505 954.0 198.896606 86.0 254.984695 94.0 255.233002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325180 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325180 SCANS=3641 50.881699 12.0 54.5868 11.0 55.072201 12.0 59.0135 125.0 59.349098 11.0 71.013802 87.0 72.992699 12.0 73.029297 93.0 75.008698 414.0 76.655602 11.0 83.013901 30.0 86.422798 12.0 89.024399 149.0 92.061996 26.0 97.029404 118.0 101.0243 492.0 103.040001 23.0 105.784401 14.0 113.024498 31.0 113.585197 13.0 115.040001 21.0 119.034698 109.0 124.605103 12.0 125.023499 19.0 143.035095 81.0 145.040207 14.0 145.051102 41.0 155.2845 13.0 161.045502 366.0 163.061401 186.0 193.035904 16.0 205.071899 999.0 247.082199 209.0 283.024109 14.0 309.866211 14.0 315.506104 15.0 325.114197 141.0 367.124512 168.0 409.13559 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325181 PEPMASS=407.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.1527 Da; putative annotation: N/A; putative formula: C9H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325181 SCANS=3642 51.2645 14.0 58.3088 15.0 59.013199 472.0 59.016102 29.0 61.693401 17.0 68.030701 18.0 68.746399 15.0 71.013298 417.0 71.646797 15.0 73.029198 22.0 75.309097 17.0 77.657303 15.0 83.557602 16.0 85.029404 42.0 87.008598 58.0 89.0242 999.0 92.287697 18.0 92.682404 18.0 95.013802 22.0 101.0243 297.0 110.575798 17.0 113.024498 285.0 113.031403 18.0 116.613297 16.0 116.633904 20.0 119.035103 355.0 119.043198 25.0 131.0354 65.0 143.034897 103.0 149.0457 32.0 152.012299 39.0 161.045105 119.0 163.5047 18.0 166.027603 25.0 167.035095 42.0 168.826904 20.0 179.035706 49.0 179.056198 447.0 181.050797 32.0 194.742599 17.0 195.066895 42.0 213.221298 16.0 217.281494 17.0 227.597702 18.0 234.564301 20.0 245.139694 89.0 373.448914 19.0 387.205688 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325182 PEPMASS=389.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 198.0537 Da; putative annotation: N/A; putative formula: C10H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m4:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325182 SCANS=3643 50.090801 27.0 50.0993 28.0 55.014099 28.0 57.029499 149.0 59.008701 79.0 71.008598 67.0 71.3545 69.0 73.035698 64.0 74.0196 40.0 78.955002 378.0 79.814499 37.0 79.953102 127.0 80.961601 75.0 85.0261 999.0 87.006401 43.0 88.037697 72.0 89.021599 297.0 96.959 123.0 96.968697 207.0 98.023399 27.0 98.060204 63.0 101.024002 36.0 102.054901 43.0 110.984299 31.0 111.007004 46.0 124.0065 219.0 124.040001 38.0 127.050797 38.0 128.0345 436.0 129.018494 43.0 130.061203 34.0 130.0867 55.0 143.118103 48.0 146.045303 55.0 146.779602 29.0 147.028702 50.0 157.010803 58.0 170.045303 56.0 173.1922 36.0 174.955093 60.0 187.107803 35.0 191.020294 260.0 209.029404 72.0 218.103302 52.0 227.103699 37.0 239.722397 30.0 326.899109 33.0 387.189087 51.0 387.235809 42.0 388.181305 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325183 PEPMASS=554.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 375.1316 Da; putative annotation: N/A; putative formula: C14H26N5OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B10:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325183 SCANS=3644 59.0131 409.0 63.559399 57.0 71.0131 419.0 81.219299 63.0 89.024002 999.0 93.667297 55.0 101.024101 322.0 106.058197 59.0 113.0243 244.0 119.035004 287.0 161.046005 88.0 173.843506 74.0 179.056396 270.0 271.062012 157.0 286.084808 250.0 300.101013 204.0 301.108307 627.0 331.119598 212.0 484.341187 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325184 PEPMASS=341.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 12,13-Dihydroxy-9Z-octadecenoic acid (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H7:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325184 SCANS=3645 58.005402 40.0 59.013199 187.0 62.146801 16.0 87.308899 16.0 95.690002 17.0 97.065804 23.0 99.081398 143.0 106.681999 15.0 111.0811 18.0 125.097298 30.0 125.2836 20.0 127.076698 41.0 128.815094 16.0 129.092102 323.0 136.824997 15.0 138.231705 16.0 171.102997 38.0 181.1241 22.0 183.139206 694.0 195.139404 91.0 201.113205 118.0 222.223801 18.0 252.703506 17.0 277.218109 98.0 279.234009 32.0 295.2276 306.0 313.238586 999.0 317.605408 22.0 323.223114 24.0 341.200195 34.0 341.275299 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325185 PEPMASS=587.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Purifolin (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325185 SCANS=3646 69.467003 29.0 80.941498 35.0 82.916496 31.0 156.360107 34.0 174.955307 48.0 178.375595 31.0 181.012894 98.0 184.548904 32.0 209.008698 59.0 254.605392 37.0 273.077301 46.0 313.037598 46.0 315.014587 368.0 316.022491 182.0 330.037811 199.0 331.046387 276.0 357.024994 144.0 372.048615 878.0 372.093903 60.0 373.056396 999.0 463.701691 35.0 477.104004 104.0 519.115417 550.0 576.182922 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325186 PEPMASS=523.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 310.1646 Da; putative annotation: N/A; putative formula: C15H26N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325186 SCANS=3647 61.988998 58.0 96.955299 72.0 113.070198 156.0 114.054901 52.0 141.057205 29.0 141.065506 58.0 144.071396 117.0 153.065399 121.0 155.085297 152.0 166.052795 205.0 167.054306 63.0 167.116898 95.0 169.100204 127.0 169.138306 413.0 170.095993 430.0 171.076996 32.0 171.105392 64.0 183.008408 99.0 184.108795 99.0 195.108505 102.0 195.121597 119.0 212.073502 36.0 212.136902 178.0 213.122894 999.0 223.106506 73.0 226.154297 312.0 252.128494 39.0 297.161804 42.0 309.1745 43.0 325.217194 44.0 325.234894 132.0 340.975708 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325187 PEPMASS=328.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325187 SCANS=3648 133.015701 42.0 150.042099 596.0 150.053101 11.0 202.078796 109.0 202.095901 25.0 202.100494 15.0 282.084503 999.0 282.100311 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325188 PEPMASS=481.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 286.028 Da; putative annotation: N/A; putative formula: C8H15O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325188 SCANS=3649 56.448101 15.0 57.033298 21.0 58.3186 16.0 59.012501 49.0 60.3433 14.0 61.5868 15.0 61.9869 59.0 68.771301 18.0 71.012398 49.0 72.991798 19.0 75.007301 418.0 85.028 41.0 87.007202 99.0 89.023102 37.0 96.4813 18.0 99.007401 62.0 105.018097 23.0 113.154503 16.0 120.653099 16.0 129.018097 248.0 130.871597 15.0 135.028702 17.0 159.029205 29.0 165.039703 167.0 177.039597 33.0 191.945801 28.0 195.0504 999.0 196.053406 72.0 263.037811 22.0 303.955902 17.0 413.091492 405.0 414.096985 54.0 435.065887 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325189 PEPMASS=1010.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:5 (delta mass: 246.0017 Da; putative annotation: N/A; putative formula: C11H7N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:13274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325189 SCANS=3650 72.983398 10.0 78.957497 65.0 140.009995 72.0 141.014999 258.0 196.036194 56.0 205.194504 16.0 259.241394 80.0 281.246399 545.0 282.249786 24.0 303.230804 999.0 304.23349 49.0 478.290314 62.0 764.518677 430.0 765.517029 44.0 846.522888 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325190 PEPMASS=585.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 308.2114 Da; putative annotation: N/A; putative formula: C18H24N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:11397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325190 SCANS=3651 59.012402 23.0 62.059101 10.0 70.028297 54.0 71.012497 13.0 71.048599 34.0 78.957397 48.0 85.028 13.0 87.054703 39.0 93.069099 15.0 95.297302 11.0 113.033997 30.0 121.028 56.0 122.402397 12.0 125.095497 42.0 128.070404 24.0 130.031494 147.0 133.100601 11.0 141.014496 15.0 146.080399 735.0 147.057907 75.0 152.9944 73.0 157.098694 11.0 171.100998 57.0 187.095596 35.0 203.029495 17.0 217.117599 267.0 217.141098 17.0 219.686905 17.0 255.2314 77.0 259.112213 16.0 269.247406 16.0 277.120789 999.0 277.213013 22.0 278.12439 30.0 281.220703 12.0 322.927887 11.0 325.216003 34.0 585.315308 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325191 PEPMASS=215.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 28.0133 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H6:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325191 SCANS=3652 57.033901 46.0 59.0131 19.0 93.044998 138.0 93.5466 11.0 97.029602 11.0 97.065804 130.0 123.081596 55.0 125.097198 999.0 126.1007 80.0 143.108002 11.0 153.0923 17.0 153.128693 10.0 169.087601 15.0 171.103195 15.0 187.097702 380.0 188.100204 30.0 215.110703 13.0 215.130295 18.0 215.164795 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325192 PEPMASS=377.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 186.0161 Da; putative annotation: N/A; putative formula: C7H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325192 SCANS=3653 52.931 26.0 53.868698 25.0 59.013901 51.0 60.4118 21.0 67.018898 115.0 69.034599 149.0 71.013603 32.0 74.827904 26.0 78.959099 77.0 79.018997 42.0 85.029602 218.0 87.008698 74.0 91.461098 40.0 93.034599 238.0 95.014 508.0 96.970001 28.0 97.029602 192.0 111.044701 34.0 123.008904 835.0 125.0243 164.0 125.170197 28.0 127.040199 38.0 141.019302 154.0 142.6772 31.0 166.998703 999.0 169.014496 129.0 173.045807 60.0 191.056396 945.0 236.550995 38.0 341.052185 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325193 PEPMASS=252.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Malic acid - 40.0 eV (delta mass: 119.9585 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325193 SCANS=3654 59.013699 18.0 71.013802 489.0 72.993103 160.0 74.990898 16.0 78.959099 82.0 79.957397 17.0 87.008698 12.0 89.024399 71.0 91.460999 24.0 96.960098 283.0 114.951599 28.0 114.9916 13.0 115.003601 749.0 126.428902 11.0 133.006302 11.0 133.014206 999.0 188.606201 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325194 PEPMASS=1192.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate (delta mass: 789.3394 Da; putative annotation: N/A; putative formula: C38H43N15O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325194 SCANS=3655 111.016701 44.0 111.017799 74.0 111.018898 90.0 111.019997 65.0 111.021103 36.0 158.919006 20.0 158.920898 54.0 158.922806 89.0 158.924698 105.0 158.926605 74.0 158.928497 40.0 272.9534 27.0 272.957703 33.0 272.962006 24.0 305.005402 21.0 305.010498 44.0 305.015503 69.0 305.020599 69.0 305.025604 44.0 305.030701 21.0 384.967987 34.0 384.975189 65.0 384.982391 95.0 384.989502 86.0 384.996704 53.0 385.003906 23.0 402.963287 36.0 402.971008 130.0 402.978699 413.0 402.986389 735.0 402.993988 999.0 403.001709 821.0 403.009399 490.0 403.01709 183.0 403.024689 51.0 403.03241 19.0 770.293823 23.0 770.314087 30.0 770.334412 24.0 868.236877 18.0 868.261108 38.0 868.2854 59.0 868.309692 57.0 868.333923 36.0 1192.2229 24.0 1192.261841 64.0 1192.301025 107.0 1192.339966 130.0 1192.37915 96.0 1192.418091 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325195 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325195 SCANS=3656 83.049797 14.0 109.029503 125.0 121.029404 42.0 169.014206 11.0 189.091995 37.0 207.102493 459.0 208.105804 65.0 219.102402 32.0 295.13269 27.0 329.139191 999.0 330.142487 249.0 331.144897 16.0 491.191711 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325196 PEPMASS=226.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 44.9619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325196 SCANS=3657 82.959999 104.0 85.028397 12.0 89.023598 43.0 101.023697 67.0 113.023499 10.0 119.034302 18.0 139.111801 14.0 163.060394 57.0 181.071106 999.0 199.022995 91.0 225.995895 26.0 226.011993 53.0 226.037796 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325197 PEPMASS=669.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.4011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325197 SCANS=3658 51.710602 21.0 59.012501 262.0 61.9869 81.0 71.012398 72.0 89.022903 116.0 90.513702 21.0 91.020599 361.0 97.7145 45.0 101.023003 122.0 113.022797 40.0 115.038696 29.0 117.032799 23.0 119.033501 130.0 125.438797 20.0 131.0336 24.0 134.647003 23.0 143.034103 46.0 152.994293 97.0 161.044907 47.0 165.039703 147.0 179.054504 286.0 213.059006 57.0 223.028397 41.0 255.232101 138.0 256.236603 30.0 262.746185 21.0 265.14801 20.0 267.232391 23.0 279.232208 43.0 281.247894 86.0 283.111511 22.0 283.263306 420.0 284.267609 242.0 293.179413 35.0 303.232086 30.0 325.18399 86.0 326.1875 22.0 327.232086 25.0 331.263885 31.0 332.266907 27.0 339.19809 102.0 340.201813 24.0 341.10849 999.0 361.179199 24.0 363.092499 148.0 415.765015 21.0 445.092896 98.0 527.096008 82.0 661.831299 24.0 669.068726 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325198 PEPMASS=406.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.1687 Da; putative annotation: N/A; putative formula: C16H21N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_62_12:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325198 SCANS=3659 51.149399 42.0 59.012501 408.0 60.569401 34.0 63.604801 32.0 64.432602 38.0 66.7276 35.0 66.910103 440.0 71.012398 340.0 85.294998 37.0 89.023102 819.0 95.932999 48.0 97.028397 63.0 97.9291 204.0 98.936897 64.0 99.447098 36.0 100.0392 621.0 101.023201 290.0 113.023201 217.0 119.033997 212.0 124.039497 72.0 128.0345 999.0 131.033905 75.0 142.050201 261.0 143.034103 68.0 153.177002 39.0 155.126099 39.0 157.371994 40.0 161.044907 76.0 165.164597 43.0 170.045303 160.0 176.775208 33.0 179.055801 550.0 184.860901 38.0 188.055603 65.0 221.066605 59.0 221.2379 47.0 280.263794 174.0 298.118103 50.0 327.307312 35.0 398.382385 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325199 PEPMASS=704.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 363.0871 Da; putative annotation: N/A; putative formula: C17H18NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_36_HILICneg:scan:14273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325199 SCANS=3660 59.014 300.0 71.014198 427.0 73.029602 292.0 89.024597 290.0 97.0299 201.0 101.024803 463.0 113.024399 173.0 119.036598 137.0 143.036499 137.0 150.580399 108.0 161.045898 999.0 162.050095 332.0 179.057098 286.0 180.058395 154.0 221.066406 373.0 222.071106 184.0 341.109985 218.0 342.116089 296.0 383.119995 220.0 384.126495 319.0 546.17981 539.0 588.185425 297.0 704.207886 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325200 PEPMASS=816.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 637.5658 Da; putative annotation: N/A; putative formula: C40H71N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:11471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325200 SCANS=3661 59.012501 964.0 65.042099 161.0 68.024101 144.0 68.458099 147.0 70.331299 526.0 71.012398 412.0 79.255699 152.0 87.108902 185.0 89.023102 477.0 96.775703 153.0 96.781197 224.0 101.023003 308.0 103.836304 153.0 113.0233 199.0 115.919403 170.0 179.055405 203.0 189.095703 184.0 251.393402 174.0 281.283508 208.0 491.956909 169.0 590.545898 273.0 757.137573 185.0 770.618896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325201 PEPMASS=583.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 371.0861 Da; putative annotation: N/A; putative formula: C16H21NO5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_158NEG:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325201 SCANS=3662 63.7099 13.0 71.227798 11.0 75.932404 11.0 79.957603 47.0 80.965698 79.0 100.934303 13.0 109.799797 11.0 132.046295 37.0 212.003906 999.0 273.845398 11.0 326.532196 12.0 329.537506 11.0 367.75119 10.0 407.149811 11.0 466.624786 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325202 PEPMASS=378.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 196.1466 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325202 SCANS=3663 57.0336 51.0 58.028801 27.0 59.012901 61.0 72.008301 44.0 72.992203 50.0 73.028503 64.0 80.964104 22.0 83.049202 26.0 85.028603 37.0 86.060204 36.0 87.007797 26.0 96.044197 25.0 96.959396 20.0 111.044197 27.0 112.984703 23.0 113.096497 39.0 123.080299 32.0 126.055496 22.0 143.106903 37.0 147.044296 204.0 157.122803 51.0 164.071106 999.0 165.074493 107.0 171.138306 147.0 194.1548 46.0 210.149399 88.0 224.423599 22.0 230.175995 62.0 231.177002 29.0 247.1707 46.0 256.984589 33.0 259.134308 24.0 266.985809 21.0 273.185211 35.0 277.180511 74.0 290.183411 25.0 290.986603 26.0 291.197205 43.0 307.097198 23.0 307.191315 30.0 317.174103 33.0 317.213898 30.0 318.980286 26.0 319.191193 113.0 333.208008 55.0 335.186401 42.0 335.224396 40.0 337.200714 27.0 351.217987 20.0 378.230804 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325203 PEPMASS=924.771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 647.6263 Da; putative annotation: N/A; putative formula: C43H77N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_1_NEG_C18:scan:10701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325203 SCANS=3664 50.472198 36.0 63.6469 38.0 103.842903 42.0 107.050102 52.0 116.928497 46.0 121.029404 201.0 127.112801 363.0 134.037292 749.0 135.0457 58.0 135.858795 53.0 142.074005 42.0 147.009598 58.0 233.155106 86.0 277.145386 999.0 600.523499 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325204 PEPMASS=177.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 88.9696 Da; putative annotation: N/A; putative formula: HN3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325204 SCANS=3665 55.018002 11.0 57.0336 11.0 58.0051 32.0 59.012901 999.0 61.9874 724.0 62.984402 59.0 62.9916 17.0 71.012901 553.0 72.992203 34.0 73.028503 13.0 83.012901 16.0 84.989799 167.0 85.028603 60.0 87.007896 38.0 89.023499 252.0 90.9972 28.0 95.012901 22.0 99.008003 10.0 101.023499 86.0 106.040298 12.0 113.023598 72.0 119.034203 36.0 122.958504 49.0 133.049805 12.0 134.987198 56.0 135.044296 12.0 150.953506 86.0 161.044907 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325205 PEPMASS=483.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 308.0741 Da; putative annotation: N/A; putative formula: C9H12N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325205 SCANS=3666 57.035599 28.0 59.013401 32.0 69.035896 39.0 73.028 80.0 85.030502 206.0 87.009003 424.0 89.025497 70.0 95.015404 41.0 103.041496 179.0 112.039597 20.0 113.023598 318.0 129.019897 32.0 131.033401 106.0 145.096298 22.0 149.044601 34.0 157.014496 192.0 163.040298 48.0 175.024704 999.0 180.070206 137.0 181.126404 50.0 193.035507 13.0 203.107193 13.0 209.1035 13.0 359.133789 159.0 385.105988 55.0 393.21701 74.0 403.116791 205.0 405.065308 75.0 423.076599 96.0 447.11499 20.0 465.163788 100.0 483.098694 481.0 483.121796 194.0 483.177399 348.0 483.211395 102.0 483.244507 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325206 PEPMASS=660.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 481.1579 Da; putative annotation: N/A; putative formula: C35H19N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325206 SCANS=3667 50.415699 161.0 59.0131 644.0 69.189201 219.0 70.0336 180.0 71.013397 999.0 72.1772 179.0 73.009499 190.0 78.987503 171.0 85.028801 257.0 89.0242 780.0 90.034599 253.0 101.024498 362.0 113.024803 336.0 119.034897 478.0 123.045303 344.0 132.223495 236.0 134.024902 439.0 147.631302 198.0 152.035507 409.0 158.228897 210.0 165.922394 239.0 179.055695 231.0 202.926804 201.0 286.590088 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325207 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F9:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325207 SCANS=3668 57.033901 96.0 59.013199 689.0 71.013298 258.0 72.992699 95.0 75.008202 74.0 83.049896 90.0 85.029099 131.0 87.0084 211.0 89.0242 999.0 97.029297 145.0 97.065697 79.0 99.008598 89.0 101.0243 135.0 109.029503 99.0 112.985497 128.0 113.024399 94.0 115.040199 102.0 121.0298 115.0 123.045403 101.0 125.061096 100.0 127.0401 94.0 137.024506 167.0 137.061005 96.0 151.040298 102.0 153.055893 151.0 163.040802 108.0 163.076401 76.0 163.113098 127.0 165.019608 114.0 167.035294 72.0 175.097702 79.0 176.101395 86.0 181.050797 257.0 181.087906 120.0 181.123596 155.0 195.066299 390.0 195.100693 74.0 197.118301 290.0 207.0298 95.0 207.066406 76.0 207.103104 81.0 209.012695 99.0 225.0784 117.0 225.113403 221.0 251.056595 95.0 251.092804 89.0 269.032104 154.0 269.06839 432.0 269.10321 830.0 269.140198 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325208 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325208 SCANS=3669 52.122101 17.0 52.756302 16.0 59.0131 59.0 73.029099 26.0 77.2901 18.0 83.754799 20.0 85.1315 19.0 87.044998 20.0 87.508904 21.0 99.008598 245.0 125.097298 74.0 125.400002 23.0 163.113907 66.0 171.102493 25.0 181.123505 226.0 187.605606 21.0 199.134201 154.0 207.1026 338.0 214.818893 22.0 225.056107 112.0 225.113297 999.0 227.071198 30.0 243.124298 197.0 287.092285 90.0 287.150208 177.0 287.186005 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325209 PEPMASS=490.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 305.0879 Da; putative annotation: N/A; putative formula: C11H21N3OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325209 SCANS=3670 50.983501 12.0 53.9464 12.0 57.6488 14.0 58.0284 23.0 59.012501 14.0 65.388802 14.0 90.665199 13.0 102.856796 13.0 141.065598 587.0 157.060593 19.0 159.076599 24.0 166.052094 14.0 167.6129 14.0 185.054901 999.0 203.046204 23.0 203.065506 709.0 472.140289 19.0 490.148102 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325210 PEPMASS=969.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 82.3045 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D7_B_02:scan:3240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325210 SCANS=3671 150.886505 18.0 152.995697 44.0 154.880707 11.0 154.928101 12.0 165.040604 26.0 167.037399 10.0 181.965897 34.0 183.962799 13.0 208.844894 20.0 210.841904 10.0 221.154602 11.0 223.001099 29.0 223.028198 19.0 225.025208 10.0 241.011703 149.0 259.022186 12.0 266.803986 14.0 267.073608 10.0 281.248413 45.0 283.264008 134.0 284.267395 15.0 297.037811 18.0 303.232788 49.0 303.578796 16.0 304.236206 24.0 305.248413 149.0 306.251801 14.0 315.048187 17.0 329.248413 10.0 331.264191 11.0 419.256714 122.0 420.260193 12.0 441.241302 11.0 533.275879 25.0 581.309814 97.0 599.320374 22.0 603.292603 19.0 655.421997 37.0 656.423828 13.0 657.428772 11.0 709.431824 14.0 751.442322 26.0 797.655029 22.0 829.565186 21.0 886.553589 12.0 887.564026 999.0 911.564697 52.0 969.609985 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325211 PEPMASS=489.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.0127 Da; putative annotation: N/A; putative formula: C11H11N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325211 SCANS=3672 53.448502 18.0 56.269299 15.0 59.111 16.0 71.014198 43.0 72.993401 76.0 73.029999 27.0 75.009003 22.0 83.014099 22.0 85.030197 342.0 86.033302 80.0 89.025101 25.0 95.014702 117.0 96.017899 25.0 103.004303 53.0 113.025398 999.0 114.028801 359.0 131.035995 42.0 133.015305 24.0 145.406006 20.0 173.472702 56.0 175.026398 216.0 176.029907 104.0 193.037201 225.0 194.040298 82.0 195.052505 61.0 196.056305 23.0 231.042694 23.0 254.450394 18.0 262.586212 18.0 267.020691 30.0 268.014099 110.0 269.017914 193.0 312.003693 24.0 313.008514 84.0 325.966187 26.0 343.361115 19.0 401.980591 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325212 PEPMASS=1064.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 889.5188 Da; putative annotation: N/A; putative formula: C48H75NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325212 SCANS=3673 75.008102 12.0 85.028999 160.0 89.023697 10.0 92.083199 70.0 95.013496 48.0 99.008301 19.0 103.003502 47.0 113.024399 770.0 114.027802 17.0 115.003601 15.0 129.018997 12.0 131.034805 37.0 133.014206 57.0 157.014404 20.0 159.1185 64.0 175.024704 415.0 175.039703 15.0 193.035202 269.0 205.123398 88.0 381.155609 999.0 382.158813 136.0 480.256195 74.0 494.302795 10.0 682.384277 68.0 763.317871 14.0 1064.54126 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325213 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325213 SCANS=3674 50.574001 22.0 53.646801 20.0 59.012299 36.0 64.039597 20.0 83.048698 23.0 92.049202 112.0 100.006401 27.0 103.884102 24.0 108.4422 26.0 118.028999 85.0 118.065002 120.0 120.044296 35.0 128.049698 31.0 134.059906 639.0 137.955704 25.0 144.044403 974.0 145.048203 52.0 162.055099 999.0 162.067993 46.0 163.058899 47.0 163.112595 23.0 165.279297 25.0 166.864304 22.0 189.020905 40.0 190.036407 56.0 190.051895 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325214 PEPMASS=818.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 432.1252 Da; putative annotation: N/A; putative formula: C23H28O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325214 SCANS=3675 74.989403 16.0 74.990097 30.0 74.9907 40.0 74.991302 32.0 74.991898 19.0 79.956596 17.0 79.957199 22.0 79.957901 17.0 95.950798 28.0 95.951698 44.0 95.952599 43.0 95.953499 27.0 96.9571 40.0 96.958 123.0 96.9589 218.0 96.959801 298.0 96.960701 249.0 96.9617 149.0 96.962601 56.0 144.044403 19.0 144.046005 42.0 144.047699 67.0 144.049301 73.0 144.050903 49.0 144.052597 25.0 240.999405 20.0 241.003006 23.0 241.0065 16.0 259.006012 18.0 259.009888 30.0 259.013885 33.0 259.017914 23.0 386.021606 17.0 386.028809 36.0 386.036011 128.0 386.043213 408.0 386.050415 729.0 386.057587 999.0 386.064789 830.0 386.071991 497.0 386.079193 189.0 386.086395 52.0 386.093597 18.0 386.1008 15.0 387.045197 23.0 387.05249 45.0 387.059692 66.0 387.066895 60.0 387.074097 37.0 387.081299 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325215 PEPMASS=380.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 38.9779 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325215 SCANS=3676 59.0135 156.0 59.014 157.0 71.0131 114.0 71.013603 168.0 71.014198 156.0 89.0224 175.0 89.023201 344.0 89.024002 520.0 89.024803 505.0 89.025597 321.0 89.026398 148.0 101.023003 128.0 101.023903 190.0 101.024902 178.0 101.025902 110.0 113.023399 113.0 113.024498 140.0 119.0326 146.0 119.033897 238.0 119.035103 276.0 119.036301 195.0 119.037598 105.0 143.035004 110.0 161.043396 107.0 161.045303 141.0 161.047302 111.0 179.051498 243.0 179.053802 417.0 179.056 545.0 179.058304 427.0 179.060593 248.0 217.026794 166.0 217.0298 201.0 217.032898 149.0 341.088989 104.0 341.095001 349.0 341.101013 676.0 341.106903 999.0 341.112915 921.0 341.118896 572.0 341.124908 251.0 342.100403 176.0 342.106415 299.0 342.112396 377.0 342.118408 284.0 342.124512 162.0 343.111511 135.0 343.117493 134.0 379.081696 142.0 379.088715 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325216 PEPMASS=1072.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 477.2872 Da; putative annotation: N/A; putative formula: C22H43N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325216 SCANS=3677 152.990906 84.0 152.992706 186.0 152.994507 295.0 152.996307 314.0 152.998093 210.0 152.999893 107.0 153.001694 31.0 241.003204 85.0 241.006805 169.0 241.0103 255.0 241.013901 242.0 241.017395 153.0 241.020996 70.0 279.219208 67.0 279.223602 205.0 279.228088 356.0 279.232513 468.0 279.236908 371.0 279.241302 219.0 279.245789 76.0 280.230988 30.0 280.235413 42.0 280.239899 35.0 315.033905 48.0 315.039215 117.0 315.044495 191.0 315.049805 217.0 315.055115 152.0 315.060486 82.0 415.207092 40.0 415.215088 75.0 415.223114 110.0 415.231201 99.0 415.239197 61.0 415.247192 26.0 595.236816 66.0 595.25061 231.0 595.264282 545.0 595.278076 886.0 595.29187 999.0 595.305725 695.0 595.319519 370.0 595.333313 110.0 595.346985 31.0 596.25769 48.0 596.271484 99.0 596.285278 152.0 596.299072 152.0 596.312927 98.0 596.326721 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325217 PEPMASS=1114.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 519.3328 Da; putative annotation: N/A; putative formula: C26H50NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325217 SCANS=3678 152.989502 32.0 152.991196 102.0 152.992996 209.0 152.994797 323.0 152.996597 325.0 152.998398 208.0 153.000198 98.0 241.0 25.0 241.003494 87.0 241.007095 170.0 241.010605 252.0 241.014206 233.0 241.0177 144.0 241.021301 62.0 279.219513 69.0 279.223999 208.0 279.228394 358.0 279.232788 466.0 279.237213 364.0 279.241699 212.0 279.246094 69.0 280.231689 28.0 280.236206 40.0 280.240601 35.0 315.033905 45.0 315.039215 112.0 315.044495 185.0 315.049805 212.0 315.055115 148.0 315.060394 80.0 415.207794 36.0 415.21579 69.0 415.223785 100.0 415.231903 90.0 415.239899 55.0 595.236572 54.0 595.250427 203.0 595.264221 514.0 595.278015 850.0 595.291687 999.0 595.305481 717.0 595.319275 396.0 595.33313 125.0 595.346924 37.0 596.257324 38.0 596.271118 82.0 596.284912 128.0 596.298706 132.0 596.3125 86.0 596.326416 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325218 PEPMASS=689.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobenzyl phthalate (delta mass: 434.2137 Da; putative annotation: N/A; putative formula: C17H26N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:7464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325218 SCANS=3679 55.388599 19.0 60.9925 21.0 66.5895 28.0 73.921997 23.0 77.040001 21.0 91.908203 31.0 93.0345 47.0 105.034599 60.0 107.050201 839.0 121.029602 518.0 123.045502 75.0 125.061203 20.0 147.008804 77.0 149.024307 49.0 151.040207 72.0 165.018906 28.0 170.092804 20.0 181.798203 20.0 183.081696 748.0 209.114807 27.0 211.076904 194.0 220.0802 24.0 237.086502 39.0 237.110992 999.0 255.066406 778.0 255.086502 20.0 338.006104 81.0 413.19519 34.0 573.380981 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325219 PEPMASS=549.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 400.2463 Da; putative annotation: N/A; putative formula: C21H36O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325219 SCANS=3680 58.714699 38.0 59.012501 705.0 61.034 59.0 71.012497 559.0 73.028099 165.0 74.714699 40.0 85.028099 164.0 89.023102 238.0 96.777199 139.0 99.007301 131.0 101.023003 198.0 108.019997 83.0 113.022903 81.0 149.044205 85.0 161.044296 120.0 162.031204 53.0 174.292496 41.0 185.133301 49.0 233.064301 51.0 262.837097 42.0 417.248505 481.0 481.167786 58.0 549.295227 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325220 PEPMASS=272.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 70.0426 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325220 SCANS=3681 62.0662 110.0 104.276199 106.0 116.050003 366.0 172.077103 308.0 184.076508 227.0 228.139801 999.0 233.651703 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325221 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 522.1355 Da; putative annotation: N/A; putative formula: C21H26N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096898_n:scan:108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325221 SCANS=3682 57.974098 47.0 59.012299 237.0 61.9869 323.0 68.810699 35.0 70.371902 36.0 71.012299 197.0 73.028 90.0 78.957603 999.0 87.007202 132.0 89.023003 571.0 92.926498 451.0 94.923599 304.0 96.920303 40.0 96.959 185.0 96.968201 758.0 97.028099 47.0 101.023102 513.0 108.900398 323.0 110.897797 216.0 113.023003 260.0 119.033203 167.0 119.945801 72.0 121.942596 40.0 124.006104 129.0 125.023003 83.0 126.903503 82.0 131.033401 79.0 135.919693 59.0 143.033798 226.0 149.044296 53.0 154.927399 81.0 161.044403 364.0 167.020493 67.0 170.901306 58.0 172.899399 47.0 179.054993 765.0 179.069199 63.0 187.771606 42.0 214.466202 34.0 219.106796 37.0 221.0672 207.0 232.9021 65.0 281.089294 41.0 341.109314 167.0 383.1203 480.0 443.140686 51.0 490.734009 45.0 545.171326 191.0 593.060303 38.0 665.213074 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325222 PEPMASS=407.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 238.2811 Da; putative annotation: N/A; putative formula: C16H34N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:6729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325222 SCANS=3683 54.4622 41.0 57.0219 48.0 61.580601 47.0 63.659302 42.0 69.189003 421.0 84.687202 45.0 86.235901 46.0 96.777603 118.0 114.981499 58.0 115.195503 44.0 115.474197 47.0 122.035797 209.0 123.0439 379.0 124.026703 42.0 151.038696 999.0 168.289307 48.0 191.290497 49.0 270.512787 47.0 306.888702 54.0 317.361603 58.0 407.332397 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325223 PEPMASS=444.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 247.9525 Da; putative annotation: N/A; putative formula: C10H4N2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:8568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325223 SCANS=3684 52.145802 45.0 76.941002 53.0 92.0504 102.0 92.8396 64.0 100.531998 69.0 126.904999 148.0 140.270996 70.0 154.495605 64.0 179.087296 219.0 180.0811 378.0 192.082703 437.0 194.098206 346.0 196.113297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325224 PEPMASS=219.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325224 SCANS=3685 54.700901 19.0 55.6395 19.0 56.202999 19.0 59.012901 202.0 71.013 201.0 73.028702 37.0 85.028801 27.0 89.023804 177.0 101.0242 90.0 102.940598 22.0 120.674103 26.0 151.048599 38.0 151.060898 999.0 183.247192 35.0 204.122498 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325225 PEPMASS=345.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 173.105 Da; putative annotation: N/A; putative formula: C8H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325225 SCANS=3686 128.050293 999.0 130.087097 162.0 146.060593 19.0 172.0401 471.0 172.097595 167.0 173.454803 11.0 173.464005 19.0 197.045303 13.0 285.076202 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325226 PEPMASS=587.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325226 SCANS=3687 50.999199 10.0 59.013199 207.0 65.049698 11.0 68.500504 11.0 81.034103 29.0 83.049896 229.0 93.034302 95.0 109.029404 144.0 111.045097 117.0 115.480698 14.0 119.0494 13.0 121.029404 999.0 123.045097 166.0 125.024002 15.0 132.187698 14.0 135.045105 14.0 137.0242 205.0 153.019104 13.0 155.034897 189.0 165.018906 14.0 173.060898 21.0 179.071396 13.0 195.281403 16.0 251.327606 15.0 274.705688 13.0 297.862793 13.0 405.118408 146.0 527.155823 112.0 539.225525 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325227 PEPMASS=616.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 437.352 Da; putative annotation: N/A; putative formula: C27H43N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097049_n:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325227 SCANS=3688 51.8228 106.0 55.532001 121.0 55.9538 116.0 59.012501 775.0 71.012299 631.0 71.631897 142.0 79.536499 143.0 85.027496 161.0 89.023003 999.0 101.023102 565.0 104.564903 138.0 110.658096 147.0 113.0233 301.0 118.316101 159.0 119.033699 337.0 141.089401 148.0 142.721497 148.0 147.517807 147.0 253.254898 251.0 272.421509 164.0 296.991089 159.0 298.274292 142.0 299.260101 205.0 436.343201 265.0 537.18158 167.0 596.068115 182.0 616.415527 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325228 PEPMASS=619.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 278.1321 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097066_n:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325228 SCANS=3689 57.0331 410.0 57.973999 66.0 59.010101 47.0 59.012402 566.0 71.012398 311.0 71.080597 48.0 73.027901 244.0 75.232803 52.0 78.957397 52.0 83.012398 63.0 83.048798 252.0 85.028 108.0 87.043503 71.0 89.022797 498.0 99.043701 442.0 100.930702 52.0 101.023102 478.0 110.740601 55.0 113.0233 263.0 113.059196 62.0 119.033798 175.0 121.064697 71.0 122.023399 62.0 123.0438 176.0 125.022903 150.0 131.033798 103.0 143.0327 53.0 149.045105 64.0 161.044403 727.0 179.054703 304.0 189.091293 720.0 208.561005 50.0 259.321411 55.0 263.077515 247.0 295.134094 999.0 315.001099 65.0 323.098907 319.0 573.365173 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325229 PEPMASS=637.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 296.144 Da; putative annotation: N/A; putative formula: C18H21N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097181_n:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325229 SCANS=3690 57.033001 58.0 59.012501 419.0 71.012398 294.0 73.028 46.0 83.012497 48.0 84.3536 48.0 85.027901 169.0 89.022903 319.0 95.012604 69.0 96.959198 44.0 101.022903 277.0 113.023102 296.0 119.033401 62.0 152.579697 55.0 187.502396 54.0 239.112396 63.0 295.134308 231.0 311.129608 102.0 313.145203 863.0 354.328796 58.0 457.189514 194.0 475.199097 192.0 637.252075 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325230 PEPMASS=644.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 465.383 Da; putative annotation: N/A; putative formula: C29H47N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098375_n:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325230 SCANS=3691 59.012299 999.0 60.6497 136.0 65.880203 141.0 71.012199 614.0 83.012703 150.0 89.023003 868.0 101.022903 466.0 113.022499 283.0 119.033501 570.0 125.095901 325.0 187.097305 221.0 202.943405 165.0 235.214905 199.0 251.935699 176.0 281.285095 212.0 301.285889 201.0 464.374908 255.0 579.880371 223.0 644.442688 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325231 PEPMASS=283.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 134.0585 Da; putative annotation: XYLITOL; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:79 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325231 SCANS=3692 57.0341 10.0 58.0056 12.0 59.0135 816.0 71.013397 660.0 71.016701 14.0 72.992798 95.0 73.029503 27.0 75.008698 11.0 80.964897 35.0 85.029198 94.0 87.008698 12.0 89.024597 999.0 101.024597 151.0 105.019997 11.0 105.9366 60.0 106.956398 13.0 113.024902 115.0 119.035202 40.0 131.035599 167.0 133.015594 24.0 133.052002 22.0 135.030304 21.0 147.031296 12.0 149.045303 229.0 150.042892 26.0 151.046799 26.0 151.0625 282.0 161.025696 22.0 180.878998 11.0 283.016907 25.0 283.106903 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325232 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 226.1203 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325232 SCANS=3693 59.009499 12.0 59.012501 340.0 69.500298 26.0 69.504303 15.0 71.012497 143.0 72.991699 23.0 73.028099 32.0 85.028099 33.0 89.023003 74.0 96.780998 12.0 96.959 19.0 101.022903 58.0 113.023102 38.0 119.033501 26.0 125.022598 15.0 163.111298 22.0 179.054596 14.0 181.122192 134.0 225.112503 999.0 226.116104 13.0 242.059097 10.0 243.065796 17.0 243.1241 14.0 405.176086 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325233 PEPMASS=477.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.0769 Da; putative annotation: 1-Naphthol .beta.-D-glucuronide; putative formula: C16H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325233 SCANS=3694 51.501202 13.0 71.013901 35.0 72.993202 28.0 85.0299 297.0 86.033302 100.0 86.881599 12.0 95.014397 131.0 95.959503 11.0 96.017502 40.0 96.960098 14.0 102.668198 11.0 113.003197 17.0 113.007401 249.0 113.025002 999.0 114.006798 19.0 114.010696 97.0 114.028397 334.0 115.004204 18.0 116.047096 56.0 117.050598 13.0 122.542297 12.0 131.035904 21.0 133.015198 27.0 142.0569 13.0 142.063095 268.0 143.060394 19.0 143.066193 107.0 164.935104 12.0 172.857605 12.0 175.017807 18.0 175.026001 312.0 176.029099 126.0 212.003693 159.0 216.0298 58.0 242.720901 11.0 256.077911 67.0 257.081512 87.0 300.067993 145.0 301.071289 229.0 301.833405 14.0 356.075409 14.0 364.967407 12.0 392.062286 26.0 446.016113 13.0 477.102112 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325234 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.021 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325234 SCANS=3695 57.034599 21.0 59.013901 916.0 71.013901 414.0 72.993103 15.0 73.029503 36.0 78.959 13.0 83.014 20.0 85.029602 118.0 87.008904 22.0 89.024498 999.0 95.013901 28.0 101.024498 136.0 113.024498 89.0 119.035004 77.0 131.035202 24.0 143.034607 11.0 179.056198 11.0 251.077499 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325235 PEPMASS=549.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 370.1623 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325235 SCANS=3696 55.017601 12.0 57.033199 11.0 58.004799 16.0 59.012501 999.0 61.0228 13.0 61.026001 15.0 71.012497 419.0 72.991699 20.0 73.028099 116.0 83.012398 39.0 85.028099 87.0 87.007401 60.0 89.023003 595.0 91.798599 20.0 95.012604 20.0 97.028198 14.0 99.0075 42.0 101.016197 13.0 101.023102 483.0 101.029999 11.0 113.023102 248.0 119.033699 284.0 125.023201 35.0 131.033798 138.0 143.033905 41.0 149.044998 22.0 159.029205 25.0 161.044403 201.0 161.0569 11.0 163.111801 80.0 179.055099 111.0 207.102097 115.0 221.065994 266.0 225.113297 19.0 387.167603 28.0 549.218384 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325236 PEPMASS=295.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 116.0107 Da; putative annotation: (S)-MALATE; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325236 SCANS=3697 52.634899 44.0 59.0098 84.0 59.012501 951.0 71.008904 69.0 71.012497 873.0 72.991898 110.0 75.007401 67.0 78.957901 114.0 83.012001 66.0 85.028099 100.0 87.007202 140.0 89.023102 261.0 89.288696 49.0 91.390099 44.0 101.023003 232.0 101.510597 49.0 103.918999 66.0 106.117798 56.0 111.007202 77.0 112.603699 52.0 113.022697 157.0 113.541199 46.0 115.002098 789.0 115.038803 98.0 119.033401 148.0 120.710999 59.0 120.792198 47.0 124.888802 53.0 125.871597 52.0 127.103302 43.0 133.012802 47.0 133.048492 66.0 141.791702 50.0 147.535004 44.0 147.789597 55.0 157.047806 43.0 195.049606 60.0 254.499603 49.0 276.875092 285.0 294.88089 177.0 294.935699 55.0 295.066315 270.0 295.102905 999.0 295.22699 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325237 PEPMASS=619.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.1676 Da; putative annotation: 4-(Prop-2-en-1-yl)phenyl 6-O-hexopyranosylhexopyranoside; putative formula: C21H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325237 SCANS=3698 59.012402 577.0 71.012398 490.0 72.9916 20.0 73.028099 11.0 83.012398 10.0 85.028198 39.0 87.007301 40.0 89.022903 999.0 95.012497 19.0 101.023003 423.0 112.9841 47.0 113.023003 304.0 119.033699 379.0 123.0439 76.0 125.023003 11.0 127.075203 64.0 131.033798 47.0 143.033707 104.0 149.044403 38.0 153.054504 998.0 161.044495 109.0 171.065201 57.0 179.055099 429.0 285.098389 19.0 351.131287 21.0 439.160614 28.0 619.227295 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325238 PEPMASS=665.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.2474 Da; putative annotation: Docynicaside A; putative formula: C24H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325238 SCANS=3699 53.9067 48.0 59.014099 807.0 59.017399 70.0 71.014099 464.0 85.030098 42.0 89.024696 999.0 89.031197 69.0 101.024803 444.0 113.024803 283.0 119.035698 512.0 141.092804 423.0 143.035995 116.0 145.029495 55.0 149.046295 56.0 159.103699 113.0 161.046494 90.0 179.057007 345.0 195.066696 96.0 199.0961 73.0 230.859894 48.0 241.105499 143.0 321.156494 439.0 343.138214 797.0 485.240997 86.0 569.102417 45.0 665.301208 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325239 PEPMASS=308.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Gly-Gly (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325239 SCANS=3700 74.024696 297.0 85.040901 28.0 87.056297 34.0 111.019997 41.0 113.035599 12.0 115.051102 20.0 131.045807 19.0 142.062195 241.0 164.071198 11.0 203.082596 179.0 217.098099 158.0 233.093094 17.0 234.124802 150.0 278.114502 999.0 290.11319 11.0 308.125885 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325240 PEPMASS=821.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 642.2315 Da; putative annotation: N/A; putative formula: C28H35N8O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325240 SCANS=3701 57.637402 47.0 59.0126 521.0 63.880199 44.0 66.051003 45.0 68.009804 188.0 71.012497 590.0 72.991898 60.0 85.028503 46.0 87.007103 64.0 89.017899 65.0 89.023102 999.0 95.0121 75.0 101.023201 365.0 113.023102 376.0 119.033699 393.0 143.033798 136.0 145.028107 107.0 149.044205 49.0 160.051193 52.0 161.044601 109.0 162.031296 115.0 176.154999 51.0 177.054794 577.0 179.055099 540.0 181.049606 141.0 207.066406 55.0 296.167786 54.0 357.120911 54.0 360.317291 47.0 393.227295 46.0 403.612915 41.0 417.153992 130.0 642.256226 54.0 673.565796 57.0 775.280212 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325241 PEPMASS=651.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.3216 Da; putative annotation: N/A; putative formula: C26H48O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325241 SCANS=3702 59.012402 404.0 62.259998 111.0 67.491402 106.0 67.7015 478.0 67.705399 222.0 71.012604 513.0 89.0233 709.0 101.022903 376.0 112.984001 177.0 113.023499 225.0 119.033897 459.0 161.044693 179.0 179.055298 383.0 264.837585 108.0 288.606689 103.0 500.496887 98.0 587.358887 177.0 605.37207 999.0 651.377014 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325242 PEPMASS=705.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 456.2893 Da; putative annotation: N/A; putative formula: C21H42N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325242 SCANS=3703 85.1446 10.0 86.023499 94.0 102.984703 15.0 112.984596 23.0 120.011398 284.0 127.050499 15.0 127.086899 51.0 128.034195 857.0 145.827805 11.0 149.4991 11.0 153.065903 66.0 170.788101 10.0 171.076797 396.0 213.033798 18.0 215.0672 58.0 229.148804 11.0 231.044403 98.0 249.055099 999.0 388.175903 11.0 544.066772 11.0 571.157776 13.0 576.298218 14.0 705.343689 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325243 PEPMASS=348.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 199.1654 Da; putative annotation: N/A; putative formula: C6H17N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325243 SCANS=3704 58.004601 51.0 59.012501 505.0 60.0158 79.0 68.147003 21.0 71.012497 571.0 72.0158 112.0 72.991798 36.0 85.028 40.0 86.031601 15.0 87.007202 28.0 89.023003 974.0 90.026299 206.0 101.023003 64.0 102.026703 20.0 113.023102 111.0 114.026604 48.0 119.0336 28.0 131.033798 149.0 132.037201 63.0 149.044403 232.0 150.047806 106.0 197.1539 427.0 198.157303 999.0 216.168304 37.0 348.210785 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325244 PEPMASS=375.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 226.1933 Da; putative annotation: N/A; putative formula: C14H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325244 SCANS=3705 58.0047 24.0 59.012501 411.0 68.042702 15.0 71.012497 420.0 72.991898 20.0 85.028 36.0 87.007401 16.0 89.023003 700.0 101.023201 61.0 113.023102 92.0 119.033699 18.0 131.033798 119.0 149.044403 178.0 225.185593 999.0 243.196106 16.0 375.2388 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325245 PEPMASS=1830.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306387 Quercetin-3-O-rutinoside (delta mass: 1221.31 Da; putative annotation: N/A; putative formula: C80H164N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_RC4_01_2981:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325245 SCANS=3706 151.005096 13.0 271.022308 12.0 272.027405 11.0 300.028687 417.0 301.034698 231.0 302.039215 31.0 609.148499 999.0 610.150024 230.0 611.1521 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325246 PEPMASS=1135.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 794.2211 Da; putative annotation: N/A; putative formula: C43H38O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325246 SCANS=3707 89.022697 39.0 101.022903 22.0 113.023201 17.0 119.033401 26.0 143.033905 17.0 161.0448 26.0 179.055603 143.0 255.233597 251.0 256.236206 12.0 281.247803 35.0 283.242401 31.0 283.265015 58.0 284.246613 24.0 284.266998 35.0 303.231812 31.0 327.231995 103.0 328.236389 78.0 329.248413 19.0 331.263489 11.0 341.108093 999.0 342.111115 42.0 417.239807 13.0 480.311188 30.0 481.31131 16.0 647.469482 25.0 718.543274 334.0 719.540283 46.0 790.541321 20.0 791.544495 39.0 792.547913 90.0 793.554504 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325247 PEPMASS=1069.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_CID25_170918 (delta mass: 768.174 Da; putative annotation: N/A; putative formula: C38H32N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325247 SCANS=3708 123.008904 14.0 145.029602 12.0 147.045197 12.0 159.045303 13.0 173.024506 16.0 175.0401 22.0 185.024506 33.0 191.035095 17.0 201.019501 46.0 202.078796 52.0 203.035004 77.0 213.019394 17.0 219.029907 20.0 229.014297 140.0 231.029999 74.0 245.009201 24.0 247.024902 20.0 249.040604 44.0 257.009186 147.0 258.01709 45.0 273.004303 12.0 274.012085 13.0 275.019806 377.0 283.996399 31.0 299.991302 33.0 300.998993 999.0 481.0625 22.0 783.068298 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325248 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325248 SCANS=3709 57.0336 95.0 59.013 129.0 71.0131 63.0 72.9925 17.0 73.028801 17.0 75.008202 72.0 83.013199 11.0 85.028999 999.0 86.0327 13.0 87.0084 36.0 89.023804 15.0 95.013496 75.0 96.959801 48.0 99.0084 79.0 101.0243 15.0 103.003403 22.0 108.045403 13.0 111.008797 64.0 113.024399 529.0 113.032204 19.0 115.003799 44.0 115.040001 19.0 117.019402 21.0 121.029602 16.0 128.036102 16.0 129.019394 61.0 133.014496 18.0 135.044998 141.0 138.055893 273.0 147.030197 74.0 153.019608 10.0 162.0233 45.0 163.039703 18.0 164.046799 12.0 175.024506 79.0 178.050797 21.0 179.035004 333.0 179.050201 14.0 180.039902 10.0 180.066696 279.0 181.047897 12.0 181.087204 12.0 191.019897 277.0 209.030304 410.0 287.150299 113.0 301.229797 10.0 320.078491 11.0 355.070892 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325249 PEPMASS=462.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 250.0956 Da; putative annotation: N/A; putative formula: C12H14N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Fa:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325249 SCANS=3710 79.956902 91.0 80.9645 112.0 96.959999 17.0 113.024696 15.0 132.046005 13.0 174.956497 14.0 212.002502 999.0 213.006393 38.0 348.070892 42.0 394.150787 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325250 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 252.1359 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325250 SCANS=3711 59.009602 10.0 59.012501 345.0 59.015499 10.0 69.582298 55.0 71.009003 13.0 71.012497 172.0 72.991699 20.0 73.366898 10.0 78.957703 11.0 85.028 36.0 89.023102 87.0 96.778198 19.0 99.0438 132.0 101.023003 59.0 113.022697 41.0 119.033096 40.0 189.126495 29.0 207.138107 145.0 233.117706 11.0 251.128494 999.0 251.149597 15.0 269.139313 14.0 284.031494 17.0 431.096191 22.0 431.190308 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325251 PEPMASS=467.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 316.1672 Da; putative annotation: N/A; putative formula: C19H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325251 SCANS=3712 54.127602 52.0 56.9678 59.0 59.012501 251.0 71.012604 280.0 89.023102 111.0 101.023003 139.0 115.934303 64.0 120.970802 51.0 151.059906 999.0 217.065598 61.0 269.108887 57.0 277.494507 55.0 322.253113 61.0 346.02121 64.0 355.203308 86.0 356.829102 62.0 467.296906 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325252 PEPMASS=1177.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleoside 11-methyl ester (delta mass: 774.2176 Da; putative annotation: N/A; putative formula: C43H41N2O6P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325252 SCANS=3713 89.026497 34.0 101.023598 97.0 113.024803 62.0 119.034897 66.0 121.028198 19.0 139.003693 21.0 143.033707 22.0 147.047607 10.0 149.045898 21.0 153.018295 12.0 153.055099 21.0 161.044403 40.0 163.0354 14.0 179.056503 287.0 180.058197 16.0 181.050003 28.0 195.033798 16.0 213.046204 19.0 223.061096 231.0 224.064697 18.0 265.07251 53.0 283.080414 21.0 359.141388 17.0 371.09729 16.0 385.112213 11.0 403.124695 999.0 404.129303 140.0 445.136688 25.0 565.174927 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325253 PEPMASS=236.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 87.032 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325253 SCANS=3714 58.005901 13.0 59.013599 288.0 69.481102 11.0 71.010101 18.0 71.013702 271.0 72.992798 43.0 77.267998 12.0 80.549599 13.0 85.029099 29.0 86.019402 19.0 86.024696 701.0 89.0243 999.0 89.028801 11.0 96.585503 14.0 96.784401 16.0 96.969704 47.0 101.0243 41.0 104.035202 42.0 113.024597 91.0 119.034798 21.0 122.975998 23.0 131.035095 77.0 149.045593 155.0 236.077896 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325254 PEPMASS=399.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Tyrosine (delta mass: 218.9751 Da; putative annotation: N/A; putative formula: C6H6NO4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325254 SCANS=3715 72.0093 91.0 74.024597 18.0 78.826897 11.0 93.034599 63.0 95.810501 12.0 107.050201 38.0 116.610802 12.0 117.508102 16.0 119.0504 192.0 122.051399 11.0 163.040207 177.0 180.061096 999.0 209.263596 13.0 214.832596 24.0 218.002502 249.0 225.065994 12.0 237.061203 14.0 250.993393 12.0 304.80249 26.0 304.836914 21.0 399.041992 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325255 PEPMASS=423.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 243.9967 Da; putative annotation: N/A; putative formula: C10H13O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325255 SCANS=3716 55.018799 16.0 57.0345 27.0 58.005901 56.0 59.010502 23.0 59.013901 645.0 60.434399 13.0 62.963902 30.0 71.009499 29.0 71.013901 609.0 72.993103 77.0 73.029602 18.0 78.959198 249.0 80.916801 20.0 80.9748 626.0 83.013901 34.0 85.0298 92.0 87.008698 37.0 89.024498 520.0 95.013901 34.0 101.024498 255.0 107.0345 17.0 113.024399 237.0 119.035004 240.0 131.034897 36.0 135.944794 18.0 141.016495 29.0 143.034897 93.0 149.045197 32.0 161.045593 138.0 179.050705 469.0 179.068893 19.0 180.958206 14.0 183.019699 17.0 216.383408 30.0 243.003494 15.0 304.802185 18.0 304.833313 17.0 341.062195 999.0 362.476105 15.0 363.039703 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325256 PEPMASS=519.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 242.0092 Da; putative annotation: N/A; putative formula: C8H7N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201909_SW_5135_neg:scan:6339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325256 SCANS=3717 53.191502 13.0 56.0037 13.0 56.6791 14.0 57.194901 12.0 57.912498 12.0 59.013401 16.0 62.080101 13.0 69.130798 12.0 78.330704 16.0 80.4002 14.0 80.964996 16.0 96.270203 18.0 96.960098 298.0 96.963402 25.0 107.050301 30.0 121.029503 120.0 127.112801 142.0 130.6996 15.0 134.031799 29.0 134.037201 282.0 138.917603 16.0 147.008698 28.0 150.835403 13.0 150.970306 21.0 175.678802 13.0 205.1595 25.0 205.403793 14.0 208.160797 36.0 208.170807 15.0 209.084396 16.0 220.6017 14.0 233.154694 90.0 239.194305 15.0 241.002396 571.0 277.144501 999.0 324.482513 14.0 403.388489 14.0 437.847595 14.0 457.295807 15.0 475.30719 40.0 501.323212 18.0 519.153381 217.0 519.294189 62.0 519.332703 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325257 PEPMASS=513.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 350.2025 Da; putative annotation: N/A; putative formula: C21H27N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325257 SCANS=3718 52.772598 39.0 55.439602 46.0 56.675301 37.0 59.013 999.0 59.015999 53.0 62.8358 42.0 62.980202 46.0 71.0131 107.0 73.0289 113.0 79.306297 40.0 85.0289 121.0 89.024101 176.0 101.0242 187.0 103.039902 185.0 119.034798 74.0 119.900803 46.0 124.640701 54.0 128.726501 46.0 141.091904 822.0 163.060898 205.0 169.123398 642.0 268.31839 50.0 305.1604 245.0 311.225311 86.0 333.192108 115.0 360.038208 53.0 450.766693 56.0 475.285889 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325258 PEPMASS=155.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 44.9984 Da; putative annotation: N/A; putative formula: C4H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5D:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325258 SCANS=3719 50.6856 25.0 53.061699 22.0 53.7785 20.0 56.899502 24.0 59.296398 25.0 62.019001 23.0 76.969398 48.0 80.064499 22.0 81.033897 78.0 82.177597 24.0 85.200104 25.0 91.018303 68.0 93.376297 22.0 94.980003 33.0 108.0214 329.0 109.029198 999.0 110.025101 240.0 110.032097 183.0 111.008499 34.0 111.032799 889.0 126.082703 19.0 152.381393 23.0 155.023193 766.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325259 PEPMASS=303.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 30.0537 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325259 SCANS=3720 108.020302 11.0 123.044098 70.0 151.039093 11.0 215.070297 11.0 217.0504 36.0 224.767899 12.0 229.050201 34.0 230.022293 23.0 231.029999 18.0 244.073395 46.0 245.045303 115.0 259.097809 94.0 259.129913 17.0 273.040802 999.0 287.055603 13.0 288.064301 570.0 303.087585 262.0 303.123688 28.0 303.157288 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325260 PEPMASS=459.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 244.0683 Da; putative annotation: N/A; putative formula: C13H14N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_2:scan:2819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325260 SCANS=3721 53.7612 12.0 58.0289 16.0 68.994499 14.0 74.005898 192.0 79.9561 15.0 80.964203 40.0 112.0215 239.0 112.038696 31.0 112.984398 52.0 116.015999 12.0 124.006203 25.0 143.063797 389.0 144.029099 62.0 171.058701 143.0 171.0746 11.0 205.049194 15.0 215.048599 999.0 215.065903 46.0 215.103699 18.0 216.051895 51.0 216.087402 37.0 250.993607 14.0 332.266815 15.0 458.226196 106.0 459.224609 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325261 PEPMASS=443.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.1867 Da; putative annotation: N/A; putative formula: C9H20N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_23NEG:scan:5562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325261 SCANS=3722 71.013901 14.0 85.029602 333.0 95.014 143.0 96.960297 147.0 99.009003 14.0 101.024696 15.0 103.003899 17.0 113.024597 999.0 115.003799 16.0 131.035202 38.0 133.014496 11.0 157.014893 13.0 175.025299 269.0 179.144608 118.0 193.035904 49.0 223.134705 343.0 267.124786 280.0 319.265411 19.0 363.25531 57.0 443.212585 821.0 443.317688 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325262 PEPMASS=821.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.8671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325262 SCANS=3723 57.034401 47.0 59.013802 317.0 59.015499 12.0 68.998199 15.0 69.034599 14.0 71.013901 534.0 72.993202 434.0 73.029602 100.0 75.008904 448.0 83.013901 50.0 85.029602 557.0 87.008904 139.0 89.021599 11.0 89.024597 142.0 95.014 118.0 97.029701 15.0 99.008904 236.0 101.024597 108.0 103.0 11.0 103.003799 172.0 103.040199 10.0 111.008904 14.0 113.024597 999.0 114.027901 34.0 115.003799 75.0 117.019402 58.0 129.019699 39.0 131.035202 75.0 133.014404 35.0 157.014404 49.0 163.025208 12.0 175.025101 135.0 193.035706 297.0 215.731003 14.0 215.7435 16.0 235.046295 20.0 289.057312 21.0 304.129486 14.0 351.057587 218.0 352.060486 21.0 821.400818 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325263 PEPMASS=1041.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 714.3125 Da; putative annotation: N/A; putative formula: C36H42N8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325263 SCANS=3724 50.4496 10.0 51.826599 12.0 53.377399 16.0 53.893799 11.0 59.025398 11.0 67.499199 12.0 79.083 12.0 80.694504 13.0 83.049599 148.0 84.766403 13.0 87.044601 32.0 95.293198 13.0 101.024101 14.0 101.060402 77.0 109.029198 51.0 121.029297 197.0 147.044907 72.0 179.071106 81.0 181.605698 14.0 185.381393 15.0 192.248505 14.0 205.086807 617.0 206.0905 61.0 312.309601 14.0 327.123688 999.0 328.126892 192.0 390.141602 17.0 400.802399 16.0 405.855194 15.0 463.197113 55.0 577.227783 53.0 770.120117 17.0 907.169983 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325264 PEPMASS=1434.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 1107.4243 Da; putative annotation: N/A; putative formula: C47H65N9O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:8293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325264 SCANS=3725 53.243198 22.0 59.012901 20.0 59.296799 18.0 64.270897 20.0 74.814903 21.0 77.510902 22.0 78.737701 21.0 80.520798 23.0 83.049599 90.0 84.868896 24.0 89.024002 49.0 104.377197 24.0 109.029602 28.0 119.156303 22.0 121.029297 176.0 147.044998 72.0 179.071198 51.0 184.093597 24.0 205.086807 604.0 206.090393 88.0 226.334595 32.0 257.955688 28.0 327.123596 999.0 328.127411 295.0 337.24469 23.0 344.811707 24.0 391.041107 25.0 477.176605 300.0 478.180695 33.0 562.444092 35.0 611.391724 29.0 643.013611 31.0 699.247803 24.0 1181.428833 31.0 1424.927979 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325265 PEPMASS=801.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 474.1018 Da; putative annotation: N/A; putative formula: C20H26O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:7997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325265 SCANS=3726 52.623901 35.0 53.291801 37.0 53.719501 38.0 54.350101 32.0 56.112999 43.0 58.669899 45.0 59.013199 38.0 65.084099 45.0 65.980904 46.0 83.049797 142.0 94.352699 43.0 97.191299 41.0 100.219704 50.0 108.645599 48.0 109.029297 57.0 112.103699 44.0 114.141998 47.0 121.029404 139.0 125.0243 111.0 162.032196 65.0 169.014206 242.0 177.055496 64.0 182.837494 48.0 183.029602 70.0 190.027298 58.0 191.034698 90.0 205.0504 61.0 205.086899 357.0 217.014694 52.0 235.024307 99.0 249.040405 183.0 261.004089 151.0 280.189209 50.0 293.030609 187.0 296.881104 47.0 300.998993 200.0 302.003113 67.0 327.123596 999.0 328.127289 170.0 335.041901 51.0 663.268005 53.0 698.505127 49.0 781.400574 57.0 796.185608 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325266 PEPMASS=833.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 506.1631 Da; putative annotation: N/A; putative formula: C19H26N10O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325266 SCANS=3727 57.033901 11.0 59.0131 27.0 71.013199 27.0 83.049797 133.0 89.024101 42.0 91.913803 15.0 101.024101 21.0 109.029503 50.0 113.024399 13.0 119.050102 269.0 120.053497 24.0 121.029404 171.0 122.032799 12.0 135.045105 14.0 147.045105 79.0 161.045593 20.0 161.060501 36.0 163.039795 26.0 169.014099 21.0 179.071106 86.0 189.055893 12.0 203.071198 101.0 204.0746 12.0 205.086807 621.0 206.090195 78.0 217.087006 13.0 299.990387 10.0 300.998291 15.0 325.092194 27.0 325.108307 279.0 326.094513 10.0 326.111603 40.0 327.123596 999.0 328.127014 201.0 329.130402 12.0 507.186798 67.0 508.189789 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325267 PEPMASS=1047.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385679-01_C24H28O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]- (delta mass: 524.1568 Da; putative annotation: N/A; putative formula: C24H33N2O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8354:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325267 SCANS=3728 89.024803 14.0 93.0355 22.0 101.025299 12.0 108.020401 19.0 113.024597 25.0 119.039398 21.0 121.066803 25.0 123.045502 143.0 131.050903 136.0 149.060699 288.0 152.011795 42.0 166.030701 50.0 167.035004 999.0 168.0383 18.0 175.039505 132.0 176.041397 10.0 193.050095 138.0 255.103302 11.0 299.093811 126.0 300.098297 31.0 317.105804 104.0 355.1073 43.0 361.094604 37.0 479.150909 20.0 523.148315 587.0 524.153076 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325268 PEPMASS=713.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 424.1368 Da; putative annotation: N/A; putative formula: C18H12N14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325268 SCANS=3729 57.033901 34.0 81.034302 45.0 83.013496 38.0 93.034401 22.0 95.013496 11.0 95.050201 55.0 97.029404 100.0 108.021698 11.0 109.029404 337.0 121.029503 52.0 122.037498 12.0 123.045197 245.0 125.024399 182.0 135.044998 30.0 137.024399 137.0 138.032593 11.0 139.040207 49.0 145.029495 21.0 146.037399 21.0 149.024307 59.0 150.032303 17.0 151.040207 129.0 159.044998 37.0 160.052994 18.0 161.024597 18.0 161.060699 53.0 162.032104 14.0 163.039795 10.0 164.011795 42.0 165.019196 37.0 167.035004 16.0 173.060104 12.0 175.039795 21.0 175.076202 25.0 179.034897 47.0 185.060394 10.0 187.039902 47.0 188.047394 34.0 199.076004 13.0 201.056107 13.0 202.063507 22.0 203.034195 11.0 203.071396 130.0 205.050705 44.0 221.081802 46.0 227.070999 12.0 245.081696 105.0 247.060394 10.0 279.232605 11.0 289.071686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325269 PEPMASS=424.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 212.0719 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_F:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325269 SCANS=3730 53.851299 28.0 59.012299 191.0 60.015999 25.0 78.760101 27.0 79.955803 51.0 80.963699 125.0 83.494499 34.0 100.884804 30.0 116.9272 210.0 117.698303 31.0 119.015701 167.0 157.374496 31.0 212.002106 999.0 244.832199 37.0 277.803009 36.0 423.422485 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325270 PEPMASS=555.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 368.3449 Da; putative annotation: N/A; putative formula: C27H44) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Lipid_Std_mix_neg_82_99-390:scan:10232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325270 SCANS=3731 57.0331 32.0 97.064499 110.0 123.080399 41.0 125.0961 999.0 169.086105 19.0 187.097 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325271 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:7936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325271 SCANS=3732 57.033798 26.0 59.011799 20.0 59.013199 394.0 60.016399 14.0 69.033997 17.0 71.013298 254.0 72.992599 24.0 81.033997 15.0 85.029099 35.0 85.065399 21.0 89.024002 371.0 91.912003 14.0 91.914597 31.0 95.049797 19.0 101.0242 230.0 107.086502 72.0 109.102097 35.0 113.0243 100.0 119.034798 142.0 121.102097 18.0 127.076202 44.0 127.953598 15.0 139.112793 33.0 143.034805 15.0 145.388504 15.0 151.003494 44.0 155.613007 15.0 161.044693 20.0 167.068802 256.0 171.066193 26.0 178.998596 58.0 180.592804 17.0 183.102295 999.0 184.105896 100.0 192.066605 31.0 193.038895 19.0 193.047897 500.0 201.113098 260.0 211.058304 44.0 218.022507 25.0 271.024414 59.0 273.002289 17.0 299.019287 42.0 300.027405 40.0 304.322388 16.0 309.597412 17.0 321.024902 15.0 343.426788 17.0 348.443115 14.0 363.16571 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325272 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 264.0758 Da; putative annotation: N/A; putative formula: C13H8N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:8720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325272 SCANS=3733 57.033199 13.0 59.012402 334.0 71.012398 138.0 72.9916 239.0 73.028 73.0 75.007202 18.0 78.957397 56.0 85.027802 167.0 85.164299 12.0 87.007202 13.0 87.1213 12.0 88.823601 12.0 89.022797 111.0 95.012199 56.0 95.3899 13.0 96.967903 19.0 98.318298 12.0 99.007401 17.0 101.022903 86.0 103.0019 127.0 110.9739 20.0 113.022598 486.0 115.001999 16.0 116.971298 16.0 129.017593 28.0 129.054001 17.0 129.090302 15.0 131.033203 131.0 133.012604 57.0 141.015305 55.0 152.993607 74.0 157.012695 39.0 163.022705 32.0 174.9897 13.0 175.023102 79.0 193.033493 999.0 201.300598 13.0 210.929703 81.0 211.056 17.0 211.093094 26.0 211.130905 21.0 217.001404 97.0 224.112396 16.0 235.128403 16.0 237.090103 150.0 293.136414 18.0 369.8349 14.0 374.99231 33.0 375.199493 21.0 397.180298 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325273 PEPMASS=355.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F6_Cucumber:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325273 SCANS=3734 121.029404 11.0 134.036697 474.0 137.025406 48.0 139.040207 25.0 149.060593 230.0 161.081406 12.0 178.027893 356.0 193.050095 999.0 227.024399 11.0 287.046295 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325274 PEPMASS=431.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 256.1652 Da; putative annotation: N/A; putative formula: C18H24O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_28_T10_NEG:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325274 SCANS=3735 57.033699 144.0 57.0341 182.0 57.0345 135.0 59.012901 128.0 59.013401 143.0 71.012398 327.0 71.013 553.0 71.013496 688.0 71.014099 513.0 71.014702 288.0 72.991501 150.0 72.992104 275.0 72.992699 383.0 72.993301 319.0 72.993896 190.0 75.007103 186.0 75.007698 362.0 75.008301 535.0 75.008904 489.0 75.009499 303.0 75.010101 129.0 85.027802 279.0 85.028603 511.0 85.029297 716.0 85.030098 607.0 85.0308 361.0 85.031601 132.0 87.007797 149.0 87.008499 220.0 87.0093 201.0 95.013901 133.0 107.048897 193.0 107.050003 287.0 107.051003 267.0 107.052101 165.0 113.021797 358.0 113.022903 684.0 113.024101 999.0 113.0252 904.0 113.026299 557.0 113.027496 239.0 187.005707 146.0 187.008102 146.0 193.033798 126.0 193.036301 135.0 255.1521 152.0 255.156006 281.0 255.159897 397.0 255.163696 341.0 255.167603 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325275 PEPMASS=899.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isokaempferide (delta mass: 600.1247 Da; putative annotation: N/A; putative formula: C20H26N8O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_RC2_01_2979:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325275 SCANS=3736 120.020203 10.0 227.036407 149.0 255.032394 200.0 256.039215 28.0 284.033112 682.0 285.036011 33.0 299.056793 999.0 300.060699 69.0 301.062408 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325276 PEPMASS=659.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 330.1447 Da; putative annotation: N/A; putative formula: C23H22S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3031:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325276 SCANS=3737 121.031303 23.0 145.064301 12.0 149.058105 92.0 163.0755 37.0 165.054901 283.0 179.070206 261.0 235.098099 13.0 311.126312 19.0 327.125793 14.0 329.139404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325277 PEPMASS=625.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringin CollisionEnergy:102040 (delta mass: 46.0083 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_GC9_01_3119:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325277 SCANS=3738 107.018501 23.0 119.050499 69.0 150.898407 18.0 151.003204 361.0 177.018097 63.0 187.044296 23.0 193.018295 26.0 217.014404 25.0 217.725998 23.0 248.857407 15.0 271.06131 324.0 295.053314 15.0 313.062714 25.0 456.664886 10.0 459.114197 233.0 578.515625 16.0 579.172729 999.0 579.406494 26.0 580.176575 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325278 PEPMASS=687.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 512.1171 Da; putative annotation: N/A; putative formula: C25H25N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325278 SCANS=3739 57.034302 17.0 59.013599 60.0 71.013901 45.0 75.008499 39.0 85.029404 168.0 86.916901 10.0 89.0243 19.0 92.063202 13.0 95.013901 57.0 99.008698 62.0 103.0037 79.0 113.024399 954.0 117.019302 27.0 123.044998 40.0 129.019302 24.0 131.034698 16.0 157.014404 18.0 167.023499 15.0 167.034805 999.0 175.024597 441.0 188.455093 12.0 193.035294 228.0 335.078796 33.0 343.024811 16.0 343.067108 367.0 354.824585 11.0 511.115387 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325279 PEPMASS=589.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 410.1743 Da; putative annotation: N/A; putative formula: C25H22N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A8:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325279 SCANS=3740 51.929699 113.0 59.013302 544.0 62.652599 115.0 63.372501 118.0 63.494301 136.0 68.105904 149.0 71.013496 321.0 71.964897 147.0 74.465797 175.0 80.531197 143.0 89.024101 999.0 101.024498 365.0 108.991203 166.0 113.025101 173.0 119.035599 411.0 138.800003 168.0 168.044296 212.0 179.056503 381.0 217.369797 152.0 336.246613 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325280 PEPMASS=471.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 280.0697 Da; putative annotation: N/A; putative formula: C12H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325280 SCANS=3741 50.2794 22.0 57.033501 34.0 58.0504 24.0 59.012798 37.0 66.055496 21.0 71.638702 25.0 81.691704 26.0 85.028397 748.0 86.165398 26.0 92.395798 23.0 96.959099 124.0 98.954903 85.0 108.187401 25.0 113.085999 23.0 124.114899 24.0 129.018295 101.0 133.013397 45.0 134.023697 168.0 140.510803 21.0 142.343201 24.0 143.093506 26.0 147.0289 42.0 151.329895 24.0 159.428497 23.0 160.039398 46.0 179.010895 24.0 184.953995 27.0 191.019104 770.0 201.030106 32.0 203.045593 488.0 209.029602 999.0 211.303207 30.0 220.885803 39.0 222.923706 24.0 235.072098 30.0 244.953995 29.0 247.035706 616.0 258.709106 27.0 279.062195 566.0 439.062408 254.0 471.087494 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325281 PEPMASS=521.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid (delta mass: 186.0526 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:2893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325281 SCANS=3742 71.0121 19.0 79.017502 14.0 80.478996 15.0 81.033096 90.0 83.012497 36.0 84.827301 12.0 109.028 210.0 115.225899 18.0 115.546898 15.0 125.022697 32.0 140.034103 260.0 149.745407 16.0 153.018005 21.0 154.064804 160.0 180.065704 193.0 185.044693 222.0 191.945007 15.0 213.576294 17.0 215.049194 18.0 335.140106 999.0 489.167114 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325282 PEPMASS=441.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 268.1159 Da; putative annotation: N/A; putative formula: C10H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325282 SCANS=3743 71.0131 14.0 73.0289 87.0 83.049599 44.0 85.028801 29.0 87.008301 18.0 92.827103 14.0 93.033997 208.0 99.008499 29.0 99.044701 32.0 101.023804 14.0 111.044502 132.0 129.018707 13.0 137.023895 86.0 143.0345 28.0 155.0345 102.0 173.045197 999.0 173.530502 48.0 173.549301 119.0 174.048294 31.0 175.024902 26.0 183.147003 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325283 PEPMASS=546.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 367.1988 Da; putative annotation: N/A; putative formula: C23H31NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E2:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325283 SCANS=3744 52.2486 134.0 53.441799 170.0 59.0131 636.0 67.514503 223.0 71.013199 536.0 89.024101 999.0 99.008301 247.0 101.024101 532.0 113.024902 253.0 118.908302 191.0 131.035004 637.0 149.045898 585.0 161.045807 224.0 211.009399 205.0 223.855301 202.0 244.0625 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325284 PEPMASS=763.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 588.2951 Da; putative annotation: N/A; putative formula: C34H52S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:5551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325284 SCANS=3745 71.014198 12.0 85.030098 337.0 87.009201 11.0 89.025002 20.0 95.014503 142.0 101.0252 19.0 103.004402 15.0 113.025002 999.0 115.004501 38.0 129.020401 11.0 131.035995 36.0 133.015305 60.0 157.015396 17.0 161.134903 29.0 175.026199 428.0 193.037003 30.0 205.125107 28.0 381.158813 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325285 PEPMASS=635.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 460.0536 Da; putative annotation: N/A; putative formula: C25H17O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_164NEG:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325285 SCANS=3746 51.325001 11.0 53.999699 10.0 54.605701 12.0 55.495899 13.0 63.962601 40.0 69.086403 12.0 70.739601 11.0 71.014 37.0 72.993401 33.0 85.027199 19.0 85.029999 304.0 85.565498 12.0 95.014503 133.0 101.696999 14.0 113.025101 999.0 115.004402 16.0 120.013199 326.0 126.248703 12.0 131.035995 32.0 133.015198 25.0 155.804092 13.0 158.979797 16.0 175.026093 427.0 179.367004 12.0 185.024796 11.0 193.037094 32.0 214.071396 26.0 226.967499 17.0 250.048294 131.0 252.062805 15.0 264.064301 321.0 269.63501 12.0 294.038605 110.0 328.026398 231.0 351.097198 31.0 360.052887 26.0 415.059296 83.0 428.670898 14.0 456.814392 14.0 459.0495 188.0 494.4021 12.0 514.064575 14.0 516.078491 18.0 546.542419 12.0 635.083313 157.0 635.487915 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325286 PEPMASS=541.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 329.0734 Da; putative annotation: N/A; putative formula: C17H17NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325286 SCANS=3747 79.957703 62.0 80.9655 89.0 132.046204 39.0 172.992401 13.0 203.002899 12.0 212.003693 999.0 213.007202 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325287 PEPMASS=341.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E7:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325287 SCANS=3748 50.5495 15.0 59.0131 103.0 69.505898 21.0 71.700897 16.0 76.650902 17.0 90.763702 21.0 124.271698 20.0 125.097504 60.0 127.112701 65.0 129.091904 33.0 139.112503 21.0 155.107697 21.0 165.092697 45.0 171.102402 124.0 183.102997 21.0 183.139206 65.0 195.003693 20.0 199.098907 25.0 201.113205 653.0 277.21759 116.0 295.227692 145.0 295.259186 24.0 295.30249 26.0 313.238495 999.0 323.222504 28.0 341.200104 28.0 341.269897 132.0 341.335602 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325288 PEPMASS=553.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 212.0749 Da; putative annotation: N/A; putative formula: C14H13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325288 SCANS=3749 50.104801 143.0 52.481499 131.0 52.779202 121.0 54.662701 158.0 59.012299 716.0 61.3549 172.0 71.012199 353.0 73.776802 173.0 75.007103 682.0 85.028 182.0 87.007202 345.0 89.022903 999.0 101.023003 357.0 108.102501 180.0 113.023003 498.0 119.033203 237.0 125.023003 275.0 131.070007 409.0 143.034195 275.0 204.723801 215.0 289.071594 330.0 323.098907 624.0 383.376495 234.0 435.174591 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325289 PEPMASS=759.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 550.2054 Da; putative annotation: N/A; putative formula: C22H31N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:5836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325289 SCANS=3750 57.032902 23.0 59.012199 10.0 71.012001 12.0 84.019997 12.0 85.027802 387.0 86.031097 30.0 96.958504 11.0 129.017899 46.0 133.013 15.0 147.028397 42.0 173.007996 11.0 191.0186 283.0 192.022202 25.0 193.023407 27.0 209.029404 999.0 210.0327 53.0 211.034103 52.0 307.122314 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325290 PEPMASS=296.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 100.9515 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325290 SCANS=3751 57.0331 22.0 59.012402 87.0 61.9869 33.0 68.994202 75.0 71.012398 57.0 72.991699 47.0 73.028 10.0 75.002998 12.0 75.007301 464.0 75.011703 13.0 85.028 42.0 87.007301 118.0 89.023201 37.0 99.007301 71.0 101.023102 14.0 102.987099 16.0 105.017899 23.0 112.984299 115.0 118.964897 42.0 128.958298 72.0 129.018097 215.0 130.982193 17.0 132.980606 19.0 142.964996 18.0 146.960205 15.0 158.977493 19.0 159.029007 22.0 160.975601 21.0 165.039505 24.0 170.960403 23.0 176.970901 12.0 177.039505 36.0 188.970703 40.0 195.050201 999.0 196.053604 61.0 223.040207 21.0 248.992401 79.0 249.045502 29.0 295.025513 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325291 PEPMASS=653.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 326.1574 Da; putative annotation: N/A; putative formula: C13H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:8060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325291 SCANS=3752 51.936798 31.0 64.172501 26.0 70.579903 28.0 71.856003 32.0 75.034798 30.0 75.607399 27.0 76.031601 27.0 83.049896 151.0 83.620796 29.0 109.029404 64.0 121.029503 158.0 125.028999 32.0 125.034302 40.0 147.044998 62.0 169.013901 52.0 179.071594 86.0 205.086807 641.0 206.090302 96.0 242.771805 34.0 253.184494 34.0 256.837708 35.0 300.026611 59.0 327.123688 999.0 328.127808 153.0 477.176086 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325292 PEPMASS=647.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 496.1428 Da; putative annotation: N/A; putative formula: C19H28O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325292 SCANS=3753 55.018902 34.0 57.0345 56.0 59.013901 834.0 59.016998 23.0 67.018898 74.0 68.998199 32.0 69.034599 33.0 71.009903 37.0 71.013901 999.0 72.993103 36.0 73.029602 81.0 83.013802 103.0 84.021797 22.0 85.029602 565.0 86.001099 49.0 87.008797 245.0 89.024498 292.0 91.461304 33.0 95.013901 118.0 97.029701 54.0 101.024597 133.0 111.008904 90.0 113.024498 719.0 113.0326 26.0 115.0401 21.0 129.019501 40.0 131.034897 125.0 139.004105 58.0 149.045502 106.0 151.061401 524.0 151.073593 28.0 157.014893 46.0 167.088806 20.0 173.032104 21.0 173.044998 86.0 189.040802 82.0 201.041 21.0 203.056305 31.0 215.056107 50.0 245.067093 22.0 265.093597 160.0 265.343994 20.0 283.102692 143.0 317.088013 45.0 397.134613 78.0 415.145905 81.0 441.968811 20.0 587.185425 96.0 605.196106 115.0 647.204529 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325293 PEPMASS=331.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 166.0222 Da; putative annotation: N/A; putative formula: C3H6N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325293 SCANS=3754 72.992302 59.0 74.002197 22.0 87.007599 120.0 103.054802 201.0 119.049896 201.0 131.069305 32.0 147.044601 999.0 165.054993 785.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325294 PEPMASS=495.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 154.0938 Da; putative annotation: N/A; putative formula: C8H14N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F4:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325294 SCANS=3755 51.5966 127.0 56.605499 132.0 59.0131 435.0 69.463699 166.0 70.9086 165.0 71.013199 210.0 78.958504 918.0 83.049599 275.0 89.024002 594.0 100.518097 169.0 101.024101 232.0 110.962898 168.0 113.024498 176.0 119.034897 380.0 148.358795 168.0 148.548996 159.0 171.103104 214.0 179.056198 163.0 187.097198 195.0 189.092407 723.0 295.133514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325295 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.0397 Da; putative annotation: N/A; putative formula: C17H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_85_04:scan:10650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325295 SCANS=3756 58.384899 35.0 59.012402 455.0 60.6348 32.0 62.352798 31.0 63.584999 35.0 67.466003 33.0 68.817902 84.0 71.012398 457.0 72.0158 49.0 77.878998 34.0 80.655502 36.0 87.007401 33.0 89.023102 999.0 90.026497 355.0 90.318001 33.0 100.039101 506.0 101.023201 370.0 101.042603 162.0 101.658501 31.0 102.026497 74.0 113.0233 273.0 114.026604 141.0 119.033897 237.0 120.037399 44.0 124.039703 34.0 125.023804 35.0 128.034393 652.0 129.037796 431.0 131.033997 157.0 132.037399 78.0 142.050201 165.0 143.053696 162.0 160.734894 35.0 161.044998 62.0 162.048294 49.0 170.045395 59.0 171.048492 54.0 179.055603 479.0 180.059204 418.0 182.306503 36.0 189.059601 129.0 221.066498 68.0 222.069595 68.0 233.330002 37.0 247.8367 35.0 255.679901 37.0 289.708191 34.0 297.333099 37.0 314.054108 34.0 399.453094 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325296 PEPMASS=725.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100678 Quercetin-3-O-glucose-6''-acetate|Quer-3-Glc-6pp-acetate|quercetin-3-O-beta-D-glucopyranosyl-6''-acetate|quercetin 3-(6''-acetylglucoside)|Quercetin 3-(6-O-acetyl-beta-glucoside) (delta mass: 220.0217 Da; putative annotation: N/A; putative formula: C7H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325296 SCANS=3757 87.008797 20.0 89.4468 12.0 107.013702 24.0 109.029701 16.0 115.004097 24.0 121.029602 31.0 151.003693 118.0 163.003906 24.0 169.014404 16.0 178.998596 43.0 185.077896 12.0 187.8871 13.0 211.039703 19.0 215.036804 15.0 226.026596 17.0 227.034897 43.0 243.0298 122.0 245.045502 23.0 254.022003 48.0 255.029907 381.0 271.024811 802.0 283.024109 21.0 299.019897 17.0 300.027588 636.0 301.035492 116.0 463.090088 26.0 505.098999 999.0 512.894775 13.0 641.905579 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325297 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 532.1647 Da; putative annotation: N/A; putative formula: C33H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:14254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325297 SCANS=3758 50.298302 75.0 52.604801 72.0 56.380901 63.0 56.856899 73.0 59.014198 293.0 71.014099 154.0 89.024902 300.0 97.2453 63.0 101.025299 90.0 112.2612 74.0 113.024902 110.0 126.395401 65.0 143.035294 75.0 179.057404 262.0 180.061096 96.0 191.502701 71.0 221.067993 186.0 329.134003 78.0 665.218628 104.0 666.219727 999.0 667.203918 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325298 PEPMASS=445.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 266.022 Da; putative annotation: N/A; putative formula: C7H12N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325298 SCANS=3759 58.005501 14.0 59.013302 999.0 65.002701 16.0 71.013496 157.0 72.992897 22.0 83.013603 18.0 83.050102 35.0 85.029404 33.0 87.008698 18.0 89.024399 218.0 95.013802 13.0 101.024597 88.0 107.014 24.0 109.0298 21.0 113.024498 69.0 119.035202 88.0 121.0298 23.0 125.024597 18.0 138.068604 15.0 143.035294 27.0 145.029297 18.0 151.003998 76.0 151.077103 16.0 152.084198 13.0 153.0923 33.0 161.025803 10.0 161.045395 76.0 161.0578 13.0 163.039902 10.0 178.998505 26.0 179.056396 201.0 205.123703 35.0 223.134705 32.0 227.036194 17.0 243.030502 57.0 245.0457 16.0 255.029999 119.0 270.497314 10.0 271.025391 251.0 300.028412 145.0 301.036102 226.0 385.186493 71.0 445.0784 132.0 445.138794 11.0 445.207886 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325299 PEPMASS=761.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 582.1736 Da; putative annotation: N/A; putative formula: C25H35N4O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325299 SCANS=3760 59.012501 999.0 67.017502 83.0 68.996803 296.0 69.033203 295.0 69.130402 249.0 71.012497 489.0 72.991501 53.0 85.028 99.0 87.007401 39.0 89.023003 273.0 93.033203 50.0 95.012398 39.0 95.048897 201.0 96.779099 87.0 101.023102 316.0 111.007202 83.0 113.023003 143.0 119.033203 147.0 121.028 292.0 123.043701 91.0 127.038902 37.0 132.020203 87.0 134.035797 43.0 139.002304 102.0 143.0336 45.0 149.022598 193.0 150.030899 174.0 160.015106 117.0 161.044205 46.0 165.054092 125.0 175.038803 137.0 179.055298 203.0 179.069 46.0 193.048996 37.0 193.064194 68.0 209.060196 40.0 223.060196 282.0 225.091904 59.0 237.054993 105.0 251.071503 38.0 329.102509 121.0 389.121887 49.0 403.125488 348.0 484.7258 38.0 511.157715 41.0 521.16687 117.0 673.214417 424.0 715.220276 53.0 733.22998 61.0 761.224182 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325300 PEPMASS=408.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 221.0914 Da; putative annotation: N/A; putative formula: C9H11N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325300 SCANS=3761 58.028301 25.0 100.039398 11.0 101.023201 12.0 125.070999 79.0 127.0504 99.0 128.034393 16.0 143.045303 58.0 143.081604 30.0 145.061005 120.0 169.061295 127.0 187.072205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325301 PEPMASS=567.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.2941 Da; putative annotation: N/A; putative formula: C25H36N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:5894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325301 SCANS=3762 71.014099 37.0 72.993301 21.0 75.009003 21.0 85.0299 306.0 89.024696 15.0 95.014297 110.0 96.960503 15.0 101.024803 12.0 113.025002 999.0 115.004204 20.0 131.035797 34.0 133.014893 40.0 157.015594 10.0 173.473801 24.0 175.025894 401.0 193.036697 14.0 281.251007 13.0 282.254486 14.0 283.266815 18.0 391.287811 154.0 499.296204 11.0 505.323792 12.0 507.333008 20.0 508.343414 15.0 567.321594 970.0 567.46637 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325302 PEPMASS=273.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 84.9802 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_D_Nocardioides_sp_URHA0020______Run190:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325302 SCANS=3763 51.590199 50.0 52.665798 65.0 53.1446 57.0 54.571499 48.0 56.6063 61.0 61.9869 276.0 74.602798 57.0 80.309303 57.0 102.083 63.0 125.925697 64.0 141.070007 65.0 142.050003 244.0 144.065598 97.0 163.565506 74.0 188.056107 999.0 207.650803 71.0 212.848404 68.0 225.731796 76.0 237.557999 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325303 PEPMASS=765.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 424.1196 Da; putative annotation: N/A; putative formula: C24H28O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325303 SCANS=3764 57.033798 10.0 58.005402 53.0 59.013199 332.0 71.013397 599.0 72.992699 78.0 73.029198 12.0 75.008499 13.0 83.013496 18.0 85.029297 87.0 87.008499 50.0 89.0242 764.0 95.014 32.0 101.024498 395.0 112.0168 12.0 112.986 13.0 113.024498 282.0 119.034897 223.0 125.023598 11.0 131.035599 17.0 141.017105 112.0 143.034897 17.0 153.016907 55.0 161.045395 31.0 166.995697 16.0 179.055801 54.0 183.027695 85.0 198.292694 11.0 341.108887 999.0 358.010986 10.0 363.0914 370.0 407.080811 36.0 423.112091 436.0 423.1698 21.0 481.941986 13.0 705.206421 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325304 PEPMASS=381.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 209.9937 Da; putative annotation: N/A; putative formula: C6H11O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325304 SCANS=3765 69.034203 12.0 71.013603 13.0 81.034302 63.0 99.044899 15.0 108.0215 15.0 109.029297 367.0 111.008499 17.0 127.039803 671.0 171.029602 999.0 381.022888 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325305 PEPMASS=621.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 442.2232 Da; putative annotation: N/A; putative formula: C21H35N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325305 SCANS=3766 59.014099 700.0 69.226501 52.0 71.014 295.0 89.024696 372.0 96.0439 43.0 101.025101 215.0 112.765602 46.0 113.0252 162.0 119.035896 163.0 166.028198 203.0 179.057098 104.0 181.051407 999.0 205.122604 68.0 387.109192 131.0 402.132294 192.0 417.157501 705.0 441.21521 360.0 472.187714 51.0 517.267822 103.0 535.279419 107.0 543.670288 54.0 621.277283 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325306 PEPMASS=1095.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385059-01!5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (delta mass: 548.1428 Da; putative annotation: N/A; putative formula: C26H20N12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3253:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325306 SCANS=3767 283.644897 12.0 291.063507 16.0 295.067688 11.0 307.05661 25.0 308.0625 10.0 309.080414 49.0 312.064606 32.0 319.061493 11.0 324.104797 10.0 337.071686 242.0 339.09021 10.0 349.073608 23.0 367.082397 217.0 368.09259 23.0 379.090698 34.0 397.093994 32.0 409.090515 43.0 427.102814 55.0 428.112915 16.0 457.115814 107.0 487.128113 94.0 529.118103 15.0 546.789612 15.0 547.145996 999.0 548.151611 190.0 549.146973 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325307 PEPMASS=955.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 780.3947 Da; putative annotation: N/A; putative formula: C41H56N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:6522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325307 SCANS=3768 71.0121 18.0 85.027901 262.0 89.023003 21.0 92.108498 22.0 95.012398 84.0 103.002197 31.0 113.023003 999.0 175.023697 332.0 175.038803 17.0 325.077789 20.0 647.344116 11.0 955.419983 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325308 PEPMASS=724.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 533.1627 Da; putative annotation: N/A; putative formula: C36H23NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC3:scan:5972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325308 SCANS=3769 50.579899 38.0 57.0331 95.0 71.643501 37.0 84.019897 43.0 85.028 999.0 86.031403 154.0 87.683502 36.0 92.107399 98.0 92.112701 54.0 104.164001 38.0 124.038498 40.0 129.018204 65.0 146.221802 43.0 147.028702 85.0 191.018799 327.0 193.050095 87.0 219.8069 46.0 232.651993 46.0 614.400574 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325309 PEPMASS=501.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mitoxantrone (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MXT:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325309 SCANS=3770 50.511902 19.0 153.5327 20.0 188.728699 17.0 224.221298 31.0 276.055389 28.0 277.060303 23.0 279.076111 51.0 291.081299 27.0 295.071808 217.0 297.084595 24.0 310.094788 30.0 342.121307 177.0 343.129089 78.0 352.13031 190.0 364.130402 94.0 369.132599 64.0 370.140686 584.0 383.148499 999.0 425.183594 52.0 443.19339 516.0 501.15509 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325310 PEPMASS=1052.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 264.2435 Da; putative annotation: N/A; putative formula: C14H28N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SPC-WM_n:scan:7466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325310 SCANS=3771 78.958298 240.0 94.103104 11.0 96.968498 48.0 134.985001 12.0 152.995102 499.0 162.732895 12.0 281.248413 359.0 283.264099 999.0 305.042999 36.0 307.265686 61.0 309.279694 32.0 417.237488 25.0 419.256805 216.0 435.251312 15.0 437.268005 115.0 701.51123 25.0 836.402893 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325311 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 300.1575 Da; putative annotation: N/A; putative formula: C15H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325311 SCANS=3772 58.005299 18.0 59.013199 999.0 71.013397 167.0 72.992699 31.0 85.029297 30.0 87.008598 22.0 89.0242 246.0 95.014 13.0 101.024399 79.0 113.024498 77.0 119.035004 92.0 131.035004 12.0 143.0354 25.0 161.045593 28.0 179.056107 68.0 389.184113 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325312 PEPMASS=445.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 150.0527 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:9818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325312 SCANS=3773 59.013302 103.0 71.013397 64.0 83.050003 627.0 84.053299 35.0 89.0242 129.0 93.0345 23.0 95.050102 12.0 113.024498 11.0 131.034897 11.0 149.045502 11.0 189.091995 999.0 190.095398 136.0 295.133789 347.0 296.137085 87.0 300.027405 35.0 301.035004 26.0 315.159485 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325313 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325313 SCANS=3774 92.050697 517.0 100.0429 227.0 116.049202 762.0 117.0522 123.0 142.063202 556.0 142.074203 68.0 153.056595 140.0 156.061203 159.0 156.066605 248.0 156.089096 71.0 168.082993 37.0 181.067596 76.0 181.076996 267.0 183.097198 441.0 184.089996 38.0 185.106201 999.0 229.098099 966.0 251.072693 180.0 287.059601 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325314 PEPMASS=808.672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 629.616 Da; putative annotation: N/A; putative formula: C37H75N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_1_NEG_C18:scan:13772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325314 SCANS=3775 59.013599 999.0 71.013702 529.0 89.0242 819.0 90.449402 175.0 101.0243 414.0 108.0812 211.0 113.0243 235.0 119.035004 368.0 143.911194 181.0 149.330994 173.0 184.123398 217.0 241.0121 361.0 255.234497 619.0 257.674011 266.0 265.078888 212.0 331.265503 276.0 337.795288 201.0 392.391907 424.0 646.621277 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325315 PEPMASS=321.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Daidzein (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:6753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325315 SCANS=3776 56.022099 38.0 60.713799 47.0 64.043503 41.0 66.606499 42.0 74.101799 44.0 79.9571 71.0 91.018898 346.0 91.040199 51.0 93.034798 51.0 93.408203 39.0 93.413902 43.0 96.960197 51.0 99.925797 52.0 117.034401 44.0 118.966301 154.0 122.250603 46.0 132.022003 117.0 133.029694 242.0 135.008896 147.0 146.961197 72.0 150.1875 42.0 153.019608 123.0 169.065903 84.0 180.057999 123.0 195.045303 115.0 196.053207 132.0 197.061401 177.0 208.053207 364.0 209.060593 229.0 214.926895 75.0 223.039597 271.0 224.048294 377.0 225.055695 155.0 251.032501 45.0 253.0504 999.0 253.0746 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325316 PEPMASS=295.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-desmethyl-naproxen (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325316 SCANS=3777 58.022499 12.0 61.491402 11.0 64.889702 16.0 77.370598 17.0 77.943703 15.0 79.957497 151.0 94.072098 15.0 96.9608 25.0 103.548698 15.0 115.056297 81.0 118.6772 14.0 124.229698 14.0 129.287598 14.0 138.086395 15.0 141.072403 110.0 143.051498 188.0 148.814697 14.0 156.059204 31.0 156.505905 14.0 158.038193 19.0 167.050903 27.0 169.066696 999.0 169.081207 33.0 170.069702 149.0 171.082397 314.0 172.085098 22.0 215.071793 206.0 216.076401 34.0 262.964508 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325317 PEPMASS=507.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 295.0637 Da; putative annotation: N/A; putative formula: C13H17N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325317 SCANS=3778 57.975498 27.0 66.082603 23.0 72.113403 21.0 73.668999 29.0 79.426102 21.0 79.957603 999.0 80.965401 272.0 94.030296 45.0 96.960899 210.0 97.100304 26.0 104.850403 24.0 108.046303 48.0 111.289001 22.0 126.9058 137.0 132.046402 120.0 137.025299 104.0 160.235703 24.0 163.399002 26.0 170.682297 22.0 183.257004 28.0 212.003098 323.0 213.006302 40.0 316.738098 34.0 409.063599 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325318 PEPMASS=453.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 260.0305 Da; putative annotation: N/A; putative formula: C10H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325318 SCANS=3779 55.0186 112.0 56.3106 78.0 57.034199 88.0 59.013802 771.0 60.273899 59.0 63.0364 59.0 68.262497 72.0 71.013901 802.0 72.993301 999.0 73.029503 132.0 75.008698 104.0 78.627502 76.0 78.959297 505.0 85.0299 698.0 86.5383 73.0 87.009003 62.0 87.123901 62.0 89.025002 86.0 91.995903 74.0 95.014503 96.0 96.9702 86.0 101.025299 83.0 103.0047 100.0 113.025398 429.0 119.215202 72.0 125.814201 80.0 146.877396 67.0 163.023697 71.0 193.035995 572.0 316.76709 79.0 351.577911 78.0 355.089111 838.0 382.345215 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325319 PEPMASS=406.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 100.0152 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325319 SCANS=3780 56.029701 29.0 59.901699 28.0 67.522903 307.0 74.0242 207.0 78.958397 167.0 82.904999 30.0 86.024399 56.0 88.164398 25.0 89.568298 27.0 99.056 116.0 113.919296 28.0 128.035004 641.0 132.905197 140.0 143.045807 999.0 145.061203 55.0 146.0457 138.0 153.065994 38.0 160.006699 362.0 167.045502 58.0 167.082596 43.0 177.033295 49.0 179.045898 237.0 185.056 39.0 210.088104 264.0 254.078598 204.0 272.087585 187.0 284.642303 32.0 288.064514 35.0 306.076294 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325320 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 206.1308 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325320 SCANS=3781 57.033199 71.0 59.012501 842.0 71.012398 606.0 72.991699 741.0 73.028 182.0 75.007301 238.0 77.827698 60.0 85.028099 880.0 86.869797 58.0 87.007401 213.0 89.023003 295.0 95.012497 135.0 99.007301 196.0 101.023201 271.0 103.002197 369.0 107.096703 60.0 113.023003 999.0 117.017799 115.0 125.024002 63.0 131.033493 185.0 133.013107 145.0 145.028503 152.0 151.039093 140.0 179.070602 228.0 182.782898 68.0 193.034897 395.0 203.611206 81.0 205.050003 92.0 205.086594 93.0 223.061096 496.0 223.097107 259.0 253.811203 67.0 319.081512 83.0 319.824188 66.0 386.60321 73.0 399.165314 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325321 PEPMASS=634.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 328.2271 Da; putative annotation: N/A; putative formula: C19H28N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325321 SCANS=3782 90.002296 29.0 99.057503 23.0 128.036896 175.0 143.045197 239.0 146.048798 37.0 160.007004 86.0 162.017899 19.0 162.052597 58.0 175.0401 30.0 177.029999 40.0 179.047195 111.0 184.1026 31.0 185.055206 31.0 197.057297 42.0 206.044098 65.0 210.086395 180.0 213.030807 33.0 242.080704 12.0 254.076904 228.0 272.089996 504.0 288.068115 160.0 306.075897 999.0 307.086212 26.0 471.142303 16.0 634.302612 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325322 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gluconic acid CollisionEnergy:102040 (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325322 SCANS=3783 57.033798 27.0 59.013199 48.0 71.013298 63.0 72.992599 61.0 75.008301 679.0 85.029099 41.0 87.0084 99.0 89.0242 39.0 99.008904 58.0 121.029297 27.0 129.019302 224.0 137.024399 15.0 138.031998 25.0 139.040207 29.0 159.030197 20.0 177.0401 21.0 195.050995 999.0 301.093292 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325323 PEPMASS=419.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.168 Da; putative annotation: N/A; putative formula: C14H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:5474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325323 SCANS=3784 51.165699 11.0 71.014099 60.0 72.993202 35.0 73.780296 11.0 75.009003 15.0 85.0299 351.0 87.009102 16.0 89.024696 31.0 93.239601 11.0 95.014397 140.0 96.960403 17.0 99.009102 27.0 103.004097 17.0 106.007599 11.0 113.025101 999.0 115.004204 26.0 116.682999 12.0 121.030098 15.0 129.019897 15.0 131.035599 27.0 133.014999 49.0 153.129303 30.0 154.084793 10.0 163.778595 10.0 175.017593 18.0 175.025894 255.0 181.161102 175.0 193.036697 32.0 243.161896 382.0 243.197693 24.0 329.1633 14.0 339.991302 11.0 367.418701 13.0 375.329407 32.0 401.309601 36.0 419.194 64.0 419.221008 87.0 419.320404 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325324 PEPMASS=311.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 146.0382 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325324 SCANS=3785 57.034698 12.0 59.014099 27.0 72.993401 31.0 75.009102 125.0 85.0298 41.0 99.0093 33.0 119.050797 366.0 119.061798 16.0 121.030502 12.0 129.020096 79.0 147.030807 122.0 149.046707 20.0 163.040802 999.0 165.041199 884.0 174.957001 28.0 181.978897 11.0 239.019104 10.0 240.999603 10.0 274.882904 10.0 310.821686 10.0 311.077515 23.0 311.1633 13.0 311.205414 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325325 PEPMASS=573.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325325 SCANS=3786 83.050201 30.0 109.029602 21.0 111.045197 64.0 121.029503 370.0 121.034698 10.0 123.045197 52.0 137.024506 111.0 155.035004 125.0 389.124512 10.0 405.119385 97.0 421.114288 18.0 527.155701 999.0 527.195984 13.0 573.161682 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325326 PEPMASS=609.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 458.3397 Da; putative annotation: N/A; putative formula: C29H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:6745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325326 SCANS=3787 59.0126 139.0 69.459801 145.0 69.464104 137.0 71.012703 235.0 78.957497 155.0 89.023003 93.0 96.780296 79.0 101.023003 136.0 107.802101 42.0 109.269997 45.0 119.431801 41.0 136.491806 45.0 151.059998 999.0 166.357803 42.0 167.744095 48.0 220.205704 41.0 278.501007 38.0 313.143311 77.0 370.502411 49.0 411.330597 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325327 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:IA000202 12-HEPE (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325327 SCANS=3788 54.427502 57.0 66.669296 56.0 75.545403 57.0 89.194397 53.0 91.469803 65.0 135.117599 88.0 152.785202 53.0 165.388397 56.0 166.380295 68.0 179.107605 276.0 193.781097 66.0 200.414902 63.0 208.110001 79.0 255.212402 87.0 298.319397 64.0 299.201508 89.0 317.212585 999.0 333.222504 63.0 353.200409 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325328 PEPMASS=762.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hispidulin 7-glucuronide (delta mass: 287.086 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-5-449-3b-R_IR02_rerun_219:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325328 SCANS=3789 53.050499 16.0 53.6189 14.0 55.073502 17.0 71.0121 29.0 75.007103 16.0 83.751602 19.0 85.027802 85.0 95.012497 37.0 99.007103 41.0 103.002502 24.0 113.023003 173.0 175.023895 83.0 181.230103 17.0 284.032013 183.0 299.056091 866.0 475.088593 999.0 482.343811 20.0 536.605103 20.0 749.406799 19.0 762.1745 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325329 PEPMASS=236.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D20_NEG:scan:4088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325329 SCANS=3790 58.397301 28.0 60.167198 27.0 66.189903 30.0 68.445999 25.0 74.724503 27.0 81.277397 29.0 93.045303 153.0 94.153503 31.0 99.520599 28.0 108.055901 46.0 110.071503 41.0 114.960297 28.0 126.395699 30.0 136.0504 38.0 137.034897 129.0 154.061295 999.0 154.343002 29.0 162.112198 27.0 167.105301 29.0 199.572296 31.0 235.290298 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325330 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 146.0366 Da; putative annotation: trans-2-Hydroxycinnamic acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:7688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325330 SCANS=3791 57.033901 16.0 59.0131 24.0 71.013298 12.0 72.9925 20.0 73.028999 10.0 75.008202 162.0 85.029099 29.0 87.008301 15.0 89.024101 10.0 91.912697 11.0 99.0084 23.0 119.050102 337.0 120.053497 41.0 129.019302 112.0 145.029297 10.0 147.0298 116.0 149.045593 12.0 151.040207 11.0 163.039993 836.0 164.043304 91.0 165.040298 999.0 166.043594 47.0 174.955597 13.0 179.035095 17.0 181.087006 40.0 183.029694 11.0 191.034698 10.0 207.029602 17.0 235.024902 15.0 281.02951 13.0 311.040405 13.0 311.076996 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325331 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 86.037 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325331 SCANS=3792 58.004601 28.0 59.012402 288.0 59.708199 20.0 63.765499 20.0 67.914497 21.0 70.558701 21.0 71.012299 303.0 76.058502 26.0 85.028 238.0 89.022903 388.0 89.2397 24.0 92.110298 93.0 92.636902 24.0 95.012199 21.0 101.023003 255.0 101.309502 26.0 103.038696 568.0 103.387604 25.0 107.167603 27.0 113.023201 111.0 119.033699 182.0 147.414307 24.0 165.066605 38.0 198.274796 24.0 265.093414 999.0 265.122192 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325332 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 486.1594 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096970_n:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325332 SCANS=3793 55.9492 190.0 59.012402 502.0 71.012398 482.0 73.028198 331.0 80.066597 174.0 88.259102 187.0 89.022797 786.0 96.958504 702.0 96.967903 226.0 101.022903 999.0 104.137398 196.0 113.023102 294.0 119.033897 189.0 143.033401 258.0 161.044601 697.0 179.055298 484.0 221.066101 437.0 325.321991 276.0 341.107788 383.0 383.119995 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325333 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 130.0266 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:4541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325333 SCANS=3794 51.520199 26.0 54.4193 30.0 55.2728 25.0 55.5886 29.0 59.012299 580.0 71.012199 238.0 73.027802 35.0 74.8909 37.0 85.027901 684.0 89.022697 314.0 92.019501 33.0 92.110703 66.0 101.022797 178.0 106.127502 31.0 113.022797 131.0 119.033699 181.0 129.018005 999.0 129.054504 147.0 137.391098 32.0 140.596695 32.0 143.254898 37.0 147.065201 82.0 161.044098 37.0 194.190994 36.0 205.003403 36.0 227.996002 35.0 309.082306 286.0 309.119293 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325334 PEPMASS=623.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.2146 Da; putative annotation: Aceroside VII; putative formula: C25H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325334 SCANS=3795 59.012402 555.0 71.012398 506.0 72.991699 19.0 73.027901 16.0 83.012299 18.0 85.028198 36.0 87.007401 38.0 89.023003 999.0 95.012398 24.0 101.023003 414.0 113.023102 319.0 119.0336 431.0 131.0336 56.0 143.033798 125.0 149.044403 40.0 161.044495 127.0 179.055099 454.0 341.1763 31.0 353.176086 21.0 366.649506 10.0 369.205414 16.0 371.185699 34.0 397.202209 221.0 415.213287 142.0 571.878479 11.0 577.265198 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325335 PEPMASS=507.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.1152 Da; putative annotation: Aucubin; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:3890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325335 SCANS=3796 55.9725 69.0 59.013199 619.0 63.0424 68.0 64.718597 68.0 68.635902 80.0 70.983101 73.0 71.013298 979.0 72.992699 175.0 75.754097 68.0 78.9561 79.0 80.009903 74.0 82.848503 77.0 85.029404 196.0 87.008499 111.0 88.723503 73.0 89.024101 849.0 93.034401 163.0 95.707497 72.0 101.024399 534.0 113.0243 281.0 115.0541 78.0 116.071602 206.0 119.035004 339.0 121.029404 781.0 121.278099 74.0 122.085602 158.0 123.045197 848.0 125.024597 141.0 153.443695 87.0 161.045502 118.0 179.056595 743.0 182.197296 89.0 191.821304 99.0 197.412399 104.0 261.145508 124.0 285.098114 999.0 293.039307 97.0 306.7854 78.0 316.14679 91.0 320.201599 86.0 323.100098 464.0 337.211395 78.0 338.533691 103.0 348.029694 86.0 494.532013 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325336 PEPMASS=246.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Tartaric acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_60_Top10_posneg:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325336 SCANS=3797 59.0131 17.0 59.013302 24.0 59.0135 21.0 72.991798 21.0 72.992104 59.0 72.992401 132.0 72.992699 213.0 72.992996 237.0 72.993301 162.0 72.993599 83.0 72.993896 19.0 87.007698 48.0 87.008102 115.0 87.008499 190.0 87.008904 226.0 87.0093 163.0 87.009697 89.0 87.010101 24.0 103.003098 21.0 103.003601 31.0 103.004097 29.0 103.004601 18.0 105.019302 17.0 108.020302 25.0 108.020798 59.0 108.021301 96.0 108.021896 110.0 108.0224 77.0 108.022903 41.0 149.004196 17.0 149.005096 20.0 149.005905 55.0 149.006805 200.0 149.007599 510.0 149.008499 845.0 149.009399 999.0 149.010193 719.0 149.011093 397.0 149.011902 123.0 149.012802 35.0 149.013702 18.0 167.032593 25.0 167.0336 51.0 167.034698 79.0 167.035706 77.0 167.036697 49.0 167.037704 23.0 246.990005 18.0 246.991898 24.0 246.993698 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325337 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 126.0324 Da; putative annotation: N/A; putative formula: C7H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_87_Top10_posneg:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325337 SCANS=3798 59.013199 215.0 59.013401 269.0 59.013599 199.0 71.012703 144.0 71.013 403.0 71.013298 691.0 71.013603 905.0 71.013901 713.0 71.014198 415.0 72.992104 319.0 72.992401 648.0 72.992699 999.0 72.992996 998.0 72.993301 637.0 72.993599 298.0 75.008301 175.0 75.008598 205.0 75.008904 145.0 85.028702 221.0 85.028999 420.0 85.029404 611.0 85.0298 548.0 85.030197 335.0 85.030502 137.0 89.024101 148.0 89.024498 181.0 101.023903 149.0 101.024399 196.0 101.024803 152.0 103.003098 230.0 103.003601 328.0 103.004097 285.0 103.004601 172.0 113.023201 292.0 113.023697 557.0 113.0243 813.0 113.024902 735.0 113.025497 452.0 113.026001 192.0 131.034698 186.0 131.0354 181.0 193.032303 139.0 193.0336 305.0 193.034805 485.0 193.036102 505.0 193.037399 332.0 193.038605 166.0 319.138 214.0 319.140686 276.0 319.143402 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325338 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325338 SCANS=3799 53.207298 14.0 59.013599 176.0 70.045898 17.0 71.013802 105.0 72.993103 213.0 73.029198 44.0 73.696503 15.0 75.008499 25.0 76.950401 14.0 79.5569 15.0 85.029404 142.0 89.0243 151.0 95.013702 48.0 99.008301 31.0 101.024399 77.0 103.003601 179.0 113.024399 669.0 118.082901 17.0 129.019394 33.0 131.034698 122.0 133.014206 50.0 137.804504 19.0 157.014099 49.0 163.025406 26.0 175.024597 148.0 193.035294 999.0 251.128006 36.0 251.165695 254.0 277.4646 20.0 299.177399 26.0 325.556 20.0 342.980499 38.0 427.194214 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325339 PEPMASS=669.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 490.3328 Da; putative annotation: N/A; putative formula: C26H50O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325339 SCANS=3800 51.6241 82.0 56.007999 89.0 56.9902 74.0 59.012699 467.0 59.7855 79.0 61.763599 76.0 62.1297 87.0 66.788597 83.0 67.686996 506.0 71.012604 460.0 89.023102 999.0 97.005898 110.0 99.9105 95.0 101.023003 373.0 113.023003 285.0 119.033798 479.0 140.400696 76.0 143.034195 216.0 161.045593 95.0 179.055206 783.0 363.979004 98.0 623.379883 494.0 631.795715 99.0 669.370972 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325340 PEPMASS=377.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.1621 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325340 SCANS=3801 58.0047 45.0 59.012501 587.0 68.260002 26.0 68.263397 16.0 71.012497 572.0 71.330902 10.0 72.991699 37.0 73.028 15.0 83.012398 24.0 85.028099 41.0 87.007401 53.0 89.023003 999.0 89.302002 11.0 95.012398 32.0 101.023102 458.0 113.023201 330.0 119.033699 501.0 131.033798 55.0 143.033905 134.0 149.044601 42.0 161.044601 134.0 174.164902 10.0 179.038803 14.0 179.055206 385.0 197.1539 785.0 377.101715 12.0 377.218414 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325341 PEPMASS=1518.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 1013.2139 Da; putative annotation: N/A; putative formula: C45H43N9O13S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_3168:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325341 SCANS=3802 113.368896 17.0 151.007996 41.0 178.997604 12.0 190.028397 14.0 242.720505 11.0 255.031006 45.0 265.023407 12.0 271.021393 72.0 273.04071 15.0 300.0271 826.0 301.035187 429.0 302.03949 37.0 303.0336 12.0 420.995789 13.0 463.083801 11.0 463.133789 12.0 504.54361 11.0 505.099915 999.0 506.10321 347.0 507.106903 55.0 508.101196 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325342 PEPMASS=361.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 180.0621 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF61_NEG:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325342 SCANS=3803 51.981499 41.0 53.788799 40.0 61.0718 39.0 71.013 61.0 76.339699 35.0 76.662003 37.0 88.928299 38.0 89.023598 81.0 93.033699 73.0 97.031403 41.0 101.023399 60.0 106.554497 37.0 109.509499 39.0 110.1633 36.0 113.023499 54.0 119.049301 48.0 120.052399 77.0 131.641098 37.0 163.0392 91.0 164.042694 252.0 172.054596 49.0 180.065399 730.0 181.060303 60.0 181.068802 999.0 189.5811 43.0 278.490906 48.0 326.025299 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325343 PEPMASS=443.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 102.0326 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_13_HILICneg:scan:13978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325343 SCANS=3804 42.569599 31.0 51.4659 25.0 55.019299 26.0 59.013901 730.0 71.014 320.0 73.0299 62.0 83.013802 33.0 85.029701 81.0 89.024498 508.0 89.033096 39.0 95.015099 29.0 97.030098 52.0 101.024498 403.0 113.024597 209.0 118.969803 33.0 119.035103 270.0 125.0252 33.0 129.376999 26.0 131.036499 32.0 143.035507 66.0 143.161499 28.0 161.045807 261.0 179.056198 300.0 221.066895 316.0 321.016907 88.0 383.120392 999.0 384.124207 37.0 385.126709 66.0 403.002686 29.0 422.996002 30.0 442.986908 55.0 443.086304 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325344 PEPMASS=549.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.199 Da; putative annotation: N/A; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325344 SCANS=3805 50.3269 93.0 52.8368 95.0 53.959702 94.0 55.443199 105.0 56.393902 93.0 57.483101 97.0 57.724499 99.0 59.013199 668.0 59.871601 90.0 61.523399 115.0 61.987701 214.0 71.013496 569.0 73.014099 102.0 74.572601 94.0 76.288803 102.0 83.049896 115.0 85.029099 218.0 86.036499 101.0 87.967598 124.0 89.024101 999.0 91.912102 225.0 91.914597 275.0 101.0243 480.0 113.024498 339.0 117.020103 115.0 118.290802 117.0 119.034897 376.0 119.949097 113.0 125.024498 179.0 125.367699 111.0 127.633202 126.0 131.034805 249.0 134.038803 120.0 161.045395 180.0 164.564804 113.0 169.014008 180.0 169.858597 116.0 176.066803 116.0 179.056305 217.0 209.466797 124.0 304.73819 128.0 312.997314 164.0 320.446503 132.0 335.452911 152.0 339.582306 149.0 371.205902 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325345 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:6056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325345 SCANS=3806 57.033699 68.0 59.013 440.0 71.0131 402.0 71.015099 17.0 73.028801 25.0 85.028999 50.0 87.008301 33.0 89.019897 14.0 89.021698 14.0 89.024002 847.0 90.027397 37.0 91.913498 15.0 95.013496 31.0 99.008499 15.0 101.024101 346.0 102.027496 17.0 113.0243 283.0 114.027802 10.0 119.034798 332.0 120.038101 13.0 125.024101 11.0 131.034897 43.0 139.076294 16.0 143.035004 61.0 149.045502 29.0 149.097 282.0 150.100494 49.0 153.091995 105.0 154.095398 13.0 161.045395 158.0 162.048599 14.0 167.101501 12.0 167.107605 999.0 168.110901 94.0 169.014404 19.0 171.103195 13.0 179.055893 147.0 180.059601 13.0 207.139099 26.0 209.117599 14.0 225.149399 106.0 226.153107 20.0 233.103302 13.0 243.159897 115.0 244.1633 21.0 261.004395 13.0 302.538513 10.0 405.213013 352.0 406.2164 72.0 451.219208 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325346 PEPMASS=850.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 81.8993 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_33.47:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325346 SCANS=3807 140.010101 10.0 196.039597 12.0 255.233902 11.0 283.263885 275.0 305.248688 797.0 462.296509 12.0 480.308289 70.0 700.556274 50.0 746.568115 19.0 768.549927 999.0 776.600708 36.0 790.601379 23.0 850.555908 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325347 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 178.0479 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325347 SCANS=3808 59.012798 441.0 60.0065 65.0 70.759903 86.0 71.012802 311.0 73.028503 177.0 75.007698 218.0 85.028702 142.0 87.007599 102.0 88.499496 74.0 89.023399 999.0 97.028297 158.0 97.188797 75.0 98.075798 65.0 101.023399 658.0 113.023499 440.0 119.033997 295.0 122.330002 80.0 125.023598 84.0 128.034302 150.0 129.018799 174.0 131.034103 341.0 143.033401 143.0 147.027802 81.0 149.0448 316.0 149.981003 74.0 150.530807 74.0 161.044495 489.0 172.8526 79.0 177.039703 271.0 179.055405 528.0 184.980896 76.0 191.056503 84.0 199.035904 120.0 204.086594 80.0 207.051697 341.0 221.066193 285.0 221.6595 87.0 221.681396 121.0 341.108307 137.0 353.107605 264.0 357.144501 131.0 375.151886 114.0 383.119995 98.0 402.216797 80.0 427.094086 88.0 450.773987 79.0 519.150391 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325348 PEPMASS=353.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 174.0535 Da; putative annotation: N/A; putative formula: C8H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325348 SCANS=3809 50.0019 163.0 51.5434 168.0 59.013 425.0 61.987202 340.0 71.013 440.0 87.007599 196.0 89.023499 999.0 90.737999 173.0 101.023598 331.0 106.025902 174.0 113.023399 274.0 127.050598 310.0 129.037704 187.0 131.034103 354.0 145.061295 214.0 150.658493 181.0 161.044998 317.0 221.066895 315.0 221.720505 212.0 231.483597 198.0 269.747192 211.0 353.108185 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325349 PEPMASS=1567.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381215-01_C36H48O19_beta-D-Glucopyranoside, 2-(3,4-dimethoxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]- (delta mass: 784.276 Da; putative annotation: N/A; putative formula: C53H40N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8450:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325349 SCANS=3810 89.023201 29.0 101.021004 11.0 113.020699 12.0 125.023102 25.0 131.035706 12.0 134.036499 40.0 149.057602 44.0 160.015503 200.0 161.0215 17.0 167.075302 11.0 175.039307 999.0 176.041702 53.0 191.054993 20.0 193.049896 210.0 194.055801 14.0 275.091797 13.0 443.156189 11.0 461.165405 39.0 475.186005 13.0 589.229187 23.0 607.222778 147.0 608.234375 19.0 783.273315 811.0 784.275574 237.0 785.278198 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325350 PEPMASS=1399.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 948.2224 Da; putative annotation: N/A; putative formula: C48H40N2O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325350 SCANS=3811 176.011795 11.0 177.018005 162.0 178.022507 10.0 201.053207 11.0 219.029205 62.0 245.078995 14.0 271.054688 11.0 279.053101 34.0 287.087585 25.0 289.078705 12.0 303.0867 11.0 331.083099 78.0 349.092987 15.0 391.103485 165.0 392.108093 31.0 409.11261 14.0 451.125 999.0 452.129303 147.0 453.133698 15.0 925.237976 110.0 926.251892 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325351 PEPMASS=1228.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 921.0219 Da; putative annotation: N/A; putative formula: C35H23N9O14S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8481:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325351 SCANS=3812 122.038696 14.0 123.045898 67.0 147.045807 22.0 149.024597 146.0 165.0569 14.0 167.036499 11.0 190.026901 10.0 191.034897 348.0 192.037399 14.0 263.128998 512.0 264.131104 44.0 265.109894 476.0 266.113007 15.0 289.109802 215.0 290.11441 20.0 307.119507 999.0 308.123199 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325352 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F8_Hand_swab_post_Cucumber:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325352 SCANS=3813 59.0131 62.0 61.9874 33.0 71.013 35.0 83.050003 791.0 83.055099 15.0 85.028801 15.0 89.024101 41.0 93.033798 56.0 99.0812 10.0 101.0243 14.0 109.029404 18.0 112.985802 17.0 113.024498 12.0 121.029099 336.0 137.023407 10.0 145.086395 92.0 147.045807 38.0 164.047806 15.0 167.033493 33.0 179.071198 17.0 189.091705 433.0 205.087097 257.0 217.086899 12.0 226.027893 12.0 243.030701 30.0 251.092606 12.0 271.027313 38.0 285.040497 40.0 287.022797 11.0 299.023285 42.0 311.099487 14.0 311.129913 999.0 313.033813 126.0 314.045288 11.0 328.058807 12.0 329.137909 30.0 343.043488 15.0 461.069702 36.0 476.096588 61.0 491.121704 180.0 491.186188 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325353 PEPMASS=325.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 132.042 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H9:scan:58 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325353 SCANS=3814 53.062 85.0 57.033798 97.0 59.0131 682.0 63.426701 96.0 71.013298 418.0 72.992699 844.0 73.028801 318.0 75.0084 220.0 75.096298 118.0 81.379799 107.0 83.013397 129.0 85.0289 644.0 87.008499 347.0 89.024101 483.0 93.649597 105.0 95.013702 112.0 96.954102 123.0 96.959999 276.0 99.009003 142.0 101.0242 475.0 101.132301 124.0 103.003899 273.0 105.019302 892.0 111.008904 140.0 113.024696 999.0 131.034897 190.0 145.014297 331.0 175.025299 207.0 193.035904 503.0 247.047501 312.0 265.057404 474.0 325.077911 655.0 325.112 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325354 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 85.1348 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325354 SCANS=3815 39.003399 18.0 57.029701 18.0 59.008999 27.0 61.984299 156.0 71.0466 45.0 73.027901 18.0 83.0467 27.0 84.0075 18.0 85.0243 27.0 87.040901 27.0 89.033302 27.0 93.026299 18.0 96.958702 18.0 101.054398 18.0 103.036301 18.0 104.050201 45.0 105.030197 18.0 109.022499 18.0 111.002197 18.0 120.051804 18.0 121.0317 18.0 122.030998 18.0 125.061401 18.0 131.034302 110.0 132.0401 45.0 133.030304 27.0 135.080597 45.0 137.016495 18.0 139.069 18.0 145.087601 18.0 147.110794 18.0 149.096497 89.0 153.088699 202.0 159.027893 83.0 160.037994 999.0 182.051804 18.0 183.031601 18.0 211.130798 27.0 227.071503 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325355 PEPMASS=361.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Phe (delta mass: 100.017 Da; putative annotation: N/A; putative formula: C5N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:8_b2t1_Nrp:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325355 SCANS=3816 57.528801 19.0 88.528198 20.0 91.0541 33.0 96.370598 22.0 98.0233 22.0 99.007896 81.0 113.070999 414.0 147.044296 169.0 152.071198 27.0 164.071503 84.0 202.087097 25.0 217.134705 103.0 261.124695 999.0 349.280609 22.0 361.224213 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325356 PEPMASS=607.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid (delta mass: 280.1322 Da; putative annotation: N/A; putative formula: C16H16N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325356 SCANS=3817 85.030098 34.0 97.066597 24.0 127.113503 16.0 137.097504 13.0 169.085403 17.0 171.101105 128.0 183.136902 17.0 209.117706 14.0 211.133102 126.0 221.117599 19.0 229.144196 91.0 239.128494 22.0 279.12381 125.0 291.196014 32.0 327.218109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325357 PEPMASS=477.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325357 SCANS=3818 59.012199 13.0 71.012398 38.0 85.028099 30.0 93.032997 11.0 95.012497 21.0 101.023003 23.0 108.020302 330.0 109.028198 214.0 113.023003 22.0 121.028099 15.0 123.007401 17.0 123.043701 15.0 133.028198 130.0 135.007507 13.0 135.0439 130.0 137.023499 17.0 151.038803 30.0 152.0103 964.0 153.018204 332.0 161.0233 999.0 162.026596 35.0 163.039307 22.0 165.018097 27.0 177.054794 15.0 179.033997 111.0 193.050201 22.0 221.044907 11.0 300.027313 304.0 301.031189 28.0 315.075989 602.0 316.079407 25.0 323.078003 39.0 433.11261 41.0 459.099213 12.0 477.103485 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325358 PEPMASS=582.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 224.216 Da; putative annotation: N/A; putative formula: C15H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:27816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325358 SCANS=3819 51.771702 10.0 53.669201 14.0 57.6185 11.0 58.029999 71.0 59.014 93.0 69.484299 10.0 70.0299 12.0 72.0457 50.0 80.452003 10.0 84.045601 61.0 86.041702 11.0 96.045799 21.0 100.040703 232.0 100.044601 16.0 102.056297 370.0 102.060501 18.0 114.056297 383.0 168.551895 11.0 225.223297 70.0 227.420303 12.0 255.233505 138.0 267.233612 328.0 280.264801 51.0 284.260315 11.0 292.266113 20.0 316.286713 14.0 322.276215 86.0 326.270386 53.0 340.288086 17.0 358.297302 999.0 372.310913 20.0 461.059814 11.0 487.836487 12.0 538.484802 34.0 566.51532 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325359 PEPMASS=428.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 248.9929 Da; putative annotation: N/A; putative formula: C9H4N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:7683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325359 SCANS=3820 59.013199 509.0 71.013298 386.0 77.895401 54.0 85.029198 54.0 89.024101 991.0 91.9142 114.0 92.019798 53.0 95.013702 62.0 101.0242 335.0 113.024399 267.0 119.034897 405.0 123.008904 269.0 125.0243 655.0 131.034897 64.0 151.003998 62.0 161.0457 94.0 163.003998 71.0 163.996704 52.0 165.020203 77.0 166.998596 53.0 168.006607 111.0 169.014099 999.0 170.017502 110.0 179.056198 219.0 183.030594 64.0 190.028305 53.0 191.035004 89.0 203.108093 178.0 207.030106 81.0 209.009705 182.0 217.015305 79.0 219.029999 53.0 231.030304 102.0 232.030807 70.0 241.034897 66.0 247.024994 87.0 257.009186 66.0 275.019409 288.0 285.198212 65.0 300.998993 416.0 302.002289 126.0 322.536102 67.0 326.868011 53.0 336.031708 210.0 340.470886 55.0 369.199585 58.0 381.154999 78.0 393.258514 55.0 402.833099 56.0 412.036713 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325360 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 252.0998 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325360 SCANS=3821 50.907902 48.0 50.9799 42.0 54.856602 56.0 59.013199 512.0 59.894901 43.0 60.853901 56.0 62.739101 51.0 65.074402 48.0 66.107101 46.0 67.350998 44.0 69.974602 44.0 71.013397 366.0 72.992599 95.0 77.322098 53.0 81.589897 54.0 89.024101 999.0 91.913498 128.0 101.0243 105.0 113.024597 130.0 121.029404 96.0 124.016602 74.0 125.024399 475.0 126.028099 91.0 131.035004 107.0 149.045593 272.0 149.060806 90.0 149.240906 54.0 149.995804 181.0 165.055496 136.0 168.006393 617.0 169.014694 130.0 175.076294 89.0 184.386307 56.0 195.789001 67.0 200.439499 57.0 217.086899 181.0 220.876801 62.0 226.204407 66.0 251.0737 51.0 251.574997 72.0 311.531799 59.0 328.127899 60.0 339.123688 251.0 367.115204 74.0 401.106812 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325361 PEPMASS=482.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.0439 Da; putative annotation: N/A; putative formula: C12H9N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_138NEG:scan:5200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325361 SCANS=3822 71.014297 45.0 85.030098 352.0 87.009399 15.0 89.025002 33.0 95.014503 154.0 99.009499 10.0 101.025101 21.0 103.004402 13.0 109.012497 11.0 113.0252 999.0 115.004501 103.0 129.020401 16.0 131.035995 37.0 133.015305 79.0 150.039505 65.0 152.028503 90.0 157.015503 30.0 175.026306 331.0 193.037201 23.0 262.048706 177.0 482.072113 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325362 PEPMASS=283.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 114.0314 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325362 SCANS=3823 57.033298 32.0 85.027901 11.0 87.043701 24.0 101.023003 17.0 122.035698 11.0 123.0438 163.0 131.033707 15.0 149.0233 22.0 150.031204 22.0 151.038895 999.0 223.061905 12.0 283.082397 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325363 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D3_507:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325363 SCANS=3824 55.018002 21.0 57.0336 11.0 59.012901 97.0 71.0131 51.0 73.028999 10.0 85.028999 43.0 89.023903 13.0 101.024101 162.0 113.0242 20.0 131.035004 13.0 161.044998 11.0 163.061203 999.0 327.129211 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325364 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325364 SCANS=3825 59.013699 224.0 61.9883 349.0 65.519302 124.0 66.563301 126.0 69.696297 132.0 71.014099 290.0 72.331299 133.0 75.8116 113.0 78.959198 742.0 87.008904 298.0 88.1474 120.0 89.024597 558.0 101.024696 393.0 112.210999 138.0 113.024597 157.0 116.928802 277.0 118.943298 128.0 119.035004 224.0 150.042694 205.0 161.046005 206.0 172.998993 154.0 179.056396 999.0 189.783798 147.0 201.783798 141.0 202.7686 147.0 216.179703 714.0 217.319595 130.0 221.066895 387.0 224.253006 155.0 227.895096 702.0 245.905594 164.0 269.907013 188.0 283.921906 295.0 300.928986 165.0 301.937988 165.0 337.7323 191.0 341.927002 314.0 361.942993 242.0 362.051788 230.0 415.971588 171.0 492.976593 582.0 495.944885 171.0 503.161011 667.0 539.138489 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325365 PEPMASS=824.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 631.3841 Da; putative annotation: N/A; putative formula: C35H57N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325365 SCANS=3826 59.013599 202.0 68.344498 146.0 69.996201 174.0 71.013901 334.0 72.993202 305.0 80.965302 166.0 85.029602 382.0 87.009201 183.0 99.4095 167.0 102.7248 185.0 108.014198 212.0 108.991402 174.0 112.278397 182.0 113.024696 999.0 119.398003 185.0 128.248398 208.0 131.387299 170.0 160.651794 183.0 167.840897 215.0 170.261597 182.0 193.035797 463.0 216.121704 723.0 261.234985 190.0 302.964691 176.0 325.743896 179.0 351.056396 659.0 352.117188 206.0 443.084595 207.0 800.177429 217.0 807.420715 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325366 PEPMASS=861.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 682.379 Da; putative annotation: N/A; putative formula: C33H54N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:13325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325366 SCANS=3827 54.5704 109.0 55.825699 105.0 57.531601 100.0 59.013302 706.0 66.369301 106.0 67.3041 99.0 68.030899 107.0 69.103798 111.0 69.8144 115.0 71.013298 653.0 75.111397 108.0 84.654198 155.0 87.008499 209.0 89.0242 999.0 101.0243 475.0 104.856903 121.0 112.986099 138.0 113.024597 382.0 119.035202 262.0 120.514099 122.0 125.024498 277.0 135.5448 115.0 145.423492 130.0 155.415207 128.0 161.045502 221.0 169.014801 164.0 179.056107 307.0 181.254303 153.0 186.116394 114.0 194.583694 134.0 235.082993 144.0 253.217102 135.0 255.233795 179.0 277.21759 145.0 402.441986 139.0 411.650299 146.0 422.769989 142.0 439.940887 129.0 559.18457 198.0 688.636414 156.0 801.238586 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325367 PEPMASS=417.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 188.0092 Da; putative annotation: N/A; putative formula: C4H5N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325367 SCANS=3828 78.960403 109.0 96.968697 379.0 128.036407 40.0 138.982605 83.0 158.921906 66.0 168.988602 306.0 211.000198 253.0 229.009598 999.0 253.085297 111.0 417.013611 72.0 417.033386 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325368 PEPMASS=527.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 268.0759 Da; putative annotation: N/A; putative formula: C15H13N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325368 SCANS=3829 78.960701 19.0 96.968903 155.0 138.981293 35.0 168.993195 59.0 198.999496 40.0 241.009705 44.0 241.025299 36.0 259.02359 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325369 PEPMASS=433.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 243.1137 Da; putative annotation: N/A; putative formula: C10H18N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325369 SCANS=3830 59.012299 21.0 71.958 41.0 72.0075 104.0 94.979202 21.0 119.015602 203.0 128.050293 30.0 130.0495 50.0 131.036194 20.0 144.044296 231.0 146.060104 474.0 146.071503 20.0 172.0401 70.0 175.042099 112.0 176.043793 18.0 177.038498 16.0 190.050293 999.0 191.053101 49.0 202.052704 11.0 207.073196 63.0 209.580795 10.0 214.287292 12.0 221.104904 10.0 237.061493 16.0 238.059097 13.0 256.215088 36.0 257.097412 67.0 396.103485 16.0 397.099792 14.0 414.2547 50.0 414.822388 51.0 415.962891 12.0 432.265991 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325370 PEPMASS=253.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 43.1039 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_12HRS_E_LIPID_124_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325370 SCANS=3831 165.163193 226.0 193.251694 380.0 197.039703 554.0 209.201294 601.0 210.113495 666.0 225.1138 408.0 235.228302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325371 PEPMASS=425.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 244.0731 Da; putative annotation: N/A; putative formula: C14H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325371 SCANS=3832 59.0131 199.0 68.769997 25.0 71.013199 195.0 73.0289 53.0 76.238403 25.0 85.0289 43.0 89.024002 67.0 101.024399 105.0 119.035103 28.0 144.120895 32.0 181.071793 999.0 181.088303 40.0 203.053604 548.0 223.060303 447.0 313.839203 34.0 318.160889 34.0 385.133087 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325372 PEPMASS=404.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 192.9784 Da; putative annotation: N/A; putative formula: C5H8NOPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325372 SCANS=3833 59.0121 13.0 79.955704 94.0 80.9636 130.0 102.945396 43.0 118.940102 13.0 126.000099 10.0 131.035904 28.0 132.043594 22.0 146.022903 12.0 212.000305 999.0 213.003601 21.0 233.982895 73.0 273.065002 19.0 289.060394 28.0 317.054901 92.0 361.0448 29.0 404.979797 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325373 PEPMASS=389.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 214.1552 Da; putative annotation: N/A; putative formula: C8H18N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325373 SCANS=3834 57.033901 132.0 59.0126 122.0 59.0131 207.0 59.0135 257.0 59.013901 190.0 71.012398 234.0 71.013 406.0 71.013496 534.0 71.014099 419.0 71.014702 244.0 72.991898 158.0 72.9925 241.0 72.993103 227.0 72.993698 143.0 75.007698 167.0 75.008301 256.0 75.008904 244.0 75.009499 151.0 85.027802 270.0 85.028503 528.0 85.029297 779.0 85.029999 711.0 85.030701 438.0 85.031502 186.0 87.0084 141.0 87.009102 137.0 95.013199 166.0 95.014099 212.0 95.014999 160.0 96.959702 123.0 96.960602 119.0 98.954903 120.0 98.955803 166.0 98.956703 135.0 99.008102 160.0 99.009102 176.0 99.010002 117.0 113.021698 326.0 113.022797 658.0 113.024002 999.0 113.025101 955.0 113.026299 605.0 113.027397 279.0 175.0242 136.0 175.026398 123.0 213.144302 195.0 213.147293 336.0 213.150208 415.0 213.153198 304.0 213.156097 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325374 PEPMASS=761.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 586.2752 Da; putative annotation: N/A; putative formula: C28H38N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325374 SCANS=3835 57.033798 80.0 57.034199 79.0 59.013302 70.0 71.012199 150.0 71.012802 293.0 71.013397 434.0 71.013901 397.0 71.014503 247.0 71.015099 108.0 72.991798 144.0 72.992401 229.0 72.992996 239.0 72.993599 157.0 72.994202 78.0 85.027496 157.0 85.028297 335.0 85.028999 525.0 85.0298 533.0 85.030502 347.0 85.031303 171.0 87.008904 81.0 95.012901 88.0 95.013702 129.0 95.014603 111.0 99.007797 81.0 99.008797 104.0 99.009697 80.0 113.020302 70.0 113.0215 271.0 113.022598 599.0 113.023804 952.0 113.024902 999.0 113.026001 663.0 113.027199 335.0 113.028297 102.0 157.099594 88.0 157.101501 139.0 157.103302 138.0 157.105194 88.0 175.019501 71.0 175.021698 150.0 175.023895 233.0 175.026093 232.0 175.028305 148.0 175.030502 70.0 193.030701 178.0 193.033203 301.0 193.035797 364.0 193.0383 266.0 193.040802 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325375 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 264.1365 Da; putative annotation: N/A; putative formula: C10H17N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325375 SCANS=3836 57.0341 98.0 59.012901 98.0 59.013401 110.0 71.012398 187.0 71.013 313.0 71.013496 384.0 71.014099 283.0 71.014702 158.0 72.991501 82.0 72.992104 149.0 72.992699 206.0 72.993301 172.0 72.993896 102.0 75.007698 87.0 75.0084 125.0 75.009003 111.0 85.027802 221.0 85.028603 401.0 85.029297 558.0 85.029999 470.0 85.0308 281.0 85.031502 106.0 87.008499 83.0 95.0131 116.0 95.013901 140.0 95.014801 102.0 99.008202 118.0 99.009102 121.0 113.020699 112.0 113.021797 370.0 113.023003 694.0 113.024101 999.0 113.025299 885.0 113.026398 542.0 113.027496 225.0 136.052094 81.0 136.053604 88.0 149.059601 82.0 149.061295 85.0 175.021805 89.0 175.024002 131.0 175.026199 117.0 193.031097 85.0 193.0336 134.0 193.036194 137.0 193.038696 89.0 263.122314 130.0 263.126312 208.0 263.130402 218.0 263.134399 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325376 PEPMASS=594.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 321.1971 Da; putative annotation: N/A; putative formula: C17H28N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3039:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325376 SCANS=3837 130.035797 30.0 230.012802 32.0 258.015411 532.0 273.039886 999.0 319.125214 10.0 593.389282 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325377 PEPMASS=304.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Phe (delta mass: 43.0064 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:18_b1t2_wt:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325377 SCANS=3838 87.007599 10.0 91.054298 18.0 99.250198 10.0 113.071098 464.0 147.044403 180.0 164.070801 97.0 217.134201 44.0 261.124603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325378 PEPMASS=523.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 344.0877 Da; putative annotation: N/A; putative formula: C14H22N2O2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325378 SCANS=3839 58.129398 11.0 59.013599 131.0 71.013702 128.0 87.008598 25.0 89.024399 559.0 101.024399 127.0 113.024399 171.0 119.034897 149.0 125.023903 12.0 131.034805 31.0 143.035004 206.0 145.050598 18.0 149.045502 31.0 161.045502 151.0 163.061295 18.0 179.056107 999.0 185.045395 10.0 323.0979 11.0 343.124908 12.0 523.143616 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325379 PEPMASS=661.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 486.2565 Da; putative annotation: N/A; putative formula: C27H40N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325379 SCANS=3840 50.828098 41.0 56.4142 40.0 59.0135 46.0 61.589199 39.0 63.352699 46.0 64.582199 48.0 67.072304 47.0 67.474098 44.0 75.008202 80.0 80.639999 53.0 85.029404 110.0 92.065903 75.0 95.013397 75.0 99.008904 81.0 103.003899 81.0 113.024399 999.0 116.254402 50.0 116.829102 54.0 117.019302 61.0 120.489601 52.0 145.0616 785.0 156.703598 57.0 175.024902 372.0 221.081604 290.0 263.10379 747.0 339.1633 80.0 397.11441 579.0 397.171906 299.0 419.156891 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325380 PEPMASS=531.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.1361 Da; putative annotation: N/A; putative formula: C19H20N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325380 SCANS=3841 51.1772 11.0 55.303299 10.0 55.989799 12.0 59.013699 329.0 59.020901 10.0 59.0238 35.0 60.4837 10.0 66.984703 15.0 68.945198 12.0 71.013802 345.0 73.029297 30.0 76.847 12.0 83.013802 67.0 85.029297 53.0 87.008499 50.0 89.024399 999.0 92.061996 15.0 95.013496 35.0 97.029297 41.0 99.0084 16.0 101.017601 23.0 101.024399 540.0 101.030197 10.0 106.116501 12.0 113.024399 383.0 119.034897 568.0 119.041496 11.0 125.0242 33.0 131.035095 72.0 143.035004 194.0 149.045502 55.0 161.045395 349.0 171.156906 12.0 179.056198 536.0 183.597 14.0 198.458694 12.0 207.087494 392.0 221.066696 358.0 247.5298 16.0 263.077301 81.0 281.088104 30.0 303.109314 46.0 351.129791 53.0 369.140198 109.0 439.187103 14.0 531.193481 641.0 531.276428 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325381 PEPMASS=545.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.12 Da; putative annotation: N/A; putative formula: C16H22N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325381 SCANS=3842 59.013699 62.0 66.554901 34.0 68.7733 41.0 69.710999 36.0 75.008598 81.0 85.029404 175.0 89.006599 179.0 92.058899 39.0 92.0644 116.0 95.013901 60.0 99.008698 130.0 103.003403 56.0 113.024399 999.0 113.987396 41.0 114.779602 43.0 144.133301 39.0 148.624802 40.0 150.056 252.0 165.435501 41.0 175.024704 362.0 218.012695 140.0 218.048492 62.0 326.087585 492.0 400.143585 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325382 PEPMASS=701.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 526.1326 Da; putative annotation: N/A; putative formula: C26H27N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325382 SCANS=3843 50.136002 33.0 50.9408 27.0 52.337898 30.0 58.503601 36.0 59.013302 38.0 70.247902 37.0 71.013901 33.0 75.008598 57.0 79.058502 37.0 85.029297 182.0 95.013603 87.0 99.008598 105.0 103.0037 74.0 113.024399 999.0 115.003998 49.0 117.837196 39.0 129.019394 44.0 149.044098 45.0 150.057602 54.0 157.014801 41.0 167.034805 869.0 175.024307 399.0 175.035797 36.0 193.035095 177.0 194.045807 484.0 195.049805 199.0 205.409302 39.0 218.527206 39.0 246.441406 37.0 256.062286 38.0 302.807587 40.0 313.092896 202.0 315.650696 45.0 343.066406 267.0 356.097992 125.0 357.085114 111.0 370.547089 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325383 PEPMASS=339.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0557 Da; putative annotation: N/A; putative formula: C7H12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325383 SCANS=3844 55.017799 23.0 59.012699 771.0 68.744003 13.0 71.012703 366.0 72.546799 14.0 72.991798 22.0 73.028198 28.0 83.012703 27.0 83.049004 22.0 85.028397 71.0 87.0075 22.0 89.023201 208.0 91.796204 14.0 95.012604 34.0 95.636803 13.0 100.560402 15.0 101.0233 234.0 107.945702 13.0 111.0438 24.0 113.023201 116.0 118.7528 13.0 119.034103 97.0 129.054596 66.0 131.052597 119.0 133.123093 14.0 143.0336 17.0 147.026993 25.0 149.043396 17.0 159.047394 128.0 173.063202 35.0 176.029297 24.0 176.034698 104.0 177.037598 151.0 177.0578 999.0 183.121902 14.0 199.408005 14.0 219.069199 49.0 220.685394 18.0 220.928497 15.0 224.716293 15.0 231.815094 21.0 264.773987 15.0 276.470612 13.0 279.294006 14.0 293.042603 14.0 296.434387 14.0 310.93631 14.0 320.929504 15.0 339.090302 36.0 339.110413 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325384 PEPMASS=179.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 90.0059 Da; putative annotation: N/A; putative formula: C3H7O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325384 SCANS=3845 55.017799 17.0 57.033501 15.0 58.004902 29.0 59.012699 999.0 61.987301 259.0 69.0336 13.0 71.012901 565.0 72.992104 31.0 73.028503 26.0 75.007698 35.0 83.012703 15.0 84.9897 209.0 85.028397 81.0 87.007797 142.0 89.023201 260.0 90.9972 11.0 95.012604 22.0 97.028603 11.0 99.007599 33.0 101.0233 90.0 113.0233 73.0 117.018097 25.0 119.034103 32.0 125.023499 16.0 134.986801 16.0 141.018204 13.0 161.044601 108.0 179.055298 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325385 PEPMASS=388.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norisoboldine (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:6711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325385 SCANS=3846 79.150497 11.0 152.019196 10.0 217.0215 15.0 254.045395 39.0 254.080505 10.0 268.060913 18.0 269.069214 90.0 270.078003 12.0 270.114197 16.0 271.0849 21.0 282.077515 63.0 284.09259 515.0 285.100006 43.0 286.108185 33.0 296.092407 215.0 297.100403 431.0 303.510193 13.0 312.123688 999.0 341.088898 11.0 356.1138 104.0 388.002991 31.0 388.140594 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325386 PEPMASS=738.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 397.2432 Da; putative annotation: N/A; putative formula: C17H31N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325386 SCANS=3847 54.631001 18.0 59.012901 67.0 62.1744 19.0 70.115601 17.0 71.012901 25.0 73.079697 19.0 89.023399 138.0 101.023201 38.0 107.127899 18.0 113.023499 36.0 119.034103 84.0 121.013802 19.0 143.0345 32.0 161.044693 33.0 165.951599 21.0 179.055405 168.0 190.5242 20.0 203.636307 25.0 218.726303 51.0 227.390701 23.0 230.306595 20.0 303.503113 27.0 341.108307 999.0 354.324097 22.0 387.114288 132.0 605.662415 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325387 PEPMASS=485.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 294.085 Da; putative annotation: N/A; putative formula: C13H14N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325387 SCANS=3848 50.004398 33.0 52.350101 37.0 55.2938 37.0 57.033501 54.0 59.012901 54.0 59.315102 33.0 60.7029 36.0 83.371803 33.0 85.028397 999.0 96.959 802.0 98.954903 142.0 100.932602 44.0 124.821701 35.0 129.018295 131.0 138.793594 38.0 143.191803 34.0 147.028793 134.0 155.613907 36.0 162.777802 32.0 191.018799 764.0 209.029602 705.0 218.919495 35.0 231.291306 34.0 289.995514 34.0 303.503601 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325388 PEPMASS=396.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_177NEG:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325388 SCANS=3849 51.6381 27.0 54.106998 27.0 55.826 24.0 61.988602 35.0 62.281502 22.0 66.3927 23.0 71.025398 54.0 76.997398 29.0 89.077698 26.0 91.055901 54.0 94.852402 25.0 111.4571 23.0 116.649498 22.0 138.946106 28.0 141.203094 24.0 144.7453 23.0 147.0466 135.0 163.089005 56.0 164.072906 104.0 175.089203 172.0 205.966003 26.0 226.931 28.0 250.125397 39.0 251.219299 31.0 305.167694 21.0 311.143188 999.0 312.147095 29.0 396.122101 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325389 PEPMASS=391.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 176.0326 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_76NEG:scan:3741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325389 SCANS=3850 58.472099 10.0 71.013802 19.0 72.993301 94.0 79.477203 10.0 85.029701 18.0 89.024597 20.0 101.024696 19.0 113.024902 83.0 124.678802 10.0 131.035507 15.0 133.014603 41.0 147.003204 65.0 147.647003 11.0 161.018906 11.0 164.005295 16.0 174.998093 28.0 175.025101 43.0 192.7724 12.0 195.004303 43.0 215.010803 999.0 229.026901 20.0 257.021698 171.0 287.033813 11.0 391.0448 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325390 PEPMASS=674.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.2358 Da; putative annotation: N/A; putative formula: C31H33NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_105NEG:scan:5641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325390 SCANS=3851 71.014198 44.0 72.9935 30.0 85.029999 380.0 86.033501 48.0 89.024902 13.0 95.014503 132.0 96.017799 20.0 101.025101 29.0 103.004402 18.0 113.0252 999.0 114.028603 149.0 115.004501 17.0 131.036102 46.0 132.039398 10.0 133.015198 33.0 157.015106 13.0 173.474503 25.0 175.026199 288.0 176.029694 49.0 278.137299 123.0 279.1409 144.0 397.175415 91.0 398.178589 188.0 497.230896 24.0 498.232208 121.0 498.293915 95.0 674.265625 37.0 674.330078 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325391 PEPMASS=544.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 332.0682 Da; putative annotation: N/A; putative formula: C20H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325391 SCANS=3852 79.957703 56.0 80.9655 72.0 132.046204 33.0 172.992401 11.0 212.003693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325392 PEPMASS=415.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.1007 Da; putative annotation: N/A; putative formula: C13H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325392 SCANS=3853 57.034401 34.0 59.013802 65.0 71.013901 52.0 72.993103 66.0 73.029602 46.0 85.029602 330.0 89.0243 24.0 95.014 109.0 101.024498 31.0 103.0037 17.0 112.985497 45.0 113.024498 999.0 114.027702 50.0 120.012398 35.0 129.019699 21.0 131.035202 40.0 151.113205 57.0 157.014297 19.0 174.956802 18.0 175.025101 227.0 193.035706 68.0 195.102997 307.0 196.106705 25.0 239.092697 230.0 240.095993 27.0 257.071808 18.0 285.065887 97.0 346.036102 20.0 415.023102 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325393 PEPMASS=471.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 292.2032 Da; putative annotation: N/A; putative formula: C12H29N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325393 SCANS=3854 56.823799 67.0 57.006901 57.0 58.005199 56.0 59.013302 407.0 69.6091 64.0 71.013397 437.0 72.992996 64.0 85.029198 62.0 89.0242 403.0 89.028801 61.0 95.013496 78.0 101.0242 212.0 111.351097 67.0 113.0243 189.0 115.0401 249.0 119.035202 188.0 121.877701 75.0 192.945206 67.0 272.513092 66.0 291.196686 774.0 296.491089 77.0 471.259308 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325394 PEPMASS=367.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 186.1251 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325394 SCANS=3855 59.012402 245.0 71.012398 79.0 73.028099 16.0 85.028099 66.0 89.023003 91.0 99.080101 18.0 101.023003 119.0 113.023102 14.0 119.033699 23.0 131.033905 14.0 163.060196 67.0 181.070908 999.0 185.117706 13.0 203.128296 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325395 PEPMASS=537.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:4526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325395 SCANS=3856 68.456902 11.0 73.167198 10.0 79.129799 10.0 80.818703 10.0 87.578102 12.0 112.984299 49.0 115.171402 12.0 128.973099 21.0 131.925003 12.0 209.000595 92.0 228.079498 24.0 264.055695 156.0 265.063385 29.0 280.409912 13.0 319.110199 69.0 324.086792 14.0 332.162415 15.0 401.152405 999.0 531.439575 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325396 PEPMASS=481.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Peltatin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_7:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325396 SCANS=3857 121.028198 12.0 127.074997 25.0 153.054596 13.0 159.044006 12.0 171.065308 22.0 173.059692 23.0 200.047104 11.0 271.060791 10.0 311.093201 11.0 325.106812 11.0 339.087006 12.0 355.082306 54.0 370.105408 27.0 383.076904 74.0 384.122314 11.0 385.129211 43.0 398.100189 60.0 413.124115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325397 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 276.1 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325397 SCANS=3858 54.299301 63.0 57.033298 92.0 59.012501 558.0 62.0867 64.0 64.038399 68.0 70.0205 68.0 71.012398 330.0 72.991699 566.0 73.028 194.0 75.007103 88.0 77.092796 61.0 85.028099 582.0 88.860603 71.0 89.022903 260.0 92.607498 82.0 95.012604 120.0 96.958504 120.0 101.0233 191.0 103.002296 277.0 113.023102 999.0 130.469299 72.0 131.0336 115.0 157.013702 79.0 176.513504 75.0 177.054596 264.0 177.127304 548.0 193.033707 458.0 209.042206 77.0 221.117798 215.0 245.003098 75.0 249.113098 539.0 263.1875 73.0 275.092987 155.0 292.156799 156.0 293.103485 502.0 293.157104 105.0 364.396393 85.0 469.132996 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325398 PEPMASS=707.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 532.1931 Da; putative annotation: N/A; putative formula: C24H24N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325398 SCANS=3859 54.043098 122.0 54.1978 124.0 57.033298 140.0 59.012402 295.0 71.012299 212.0 74.415901 147.0 85.028099 861.0 87.007599 246.0 91.806099 181.0 92.735199 133.0 95.012604 237.0 97.992203 137.0 99.007004 315.0 101.480103 139.0 103.003098 145.0 113.022797 999.0 115.001701 169.0 117.017899 168.0 134.036194 281.0 149.059402 479.0 175.023697 222.0 179.6772 176.0 183.101501 960.0 217.214706 147.0 325.090515 229.0 417.564087 174.0 531.18457 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325399 PEPMASS=661.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 320.2348 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325399 SCANS=3860 58.1101 141.0 58.450298 176.0 59.0131 757.0 60.772202 155.0 61.426102 188.0 64.087402 191.0 70.043198 150.0 71.013298 889.0 71.347603 187.0 71.764099 151.0 85.029099 314.0 89.024101 999.0 93.132301 164.0 101.0242 958.0 104.7537 184.0 112.985497 608.0 113.024498 745.0 119.035004 365.0 125.024902 245.0 131.034805 515.0 133.108795 231.0 138.562103 157.0 144.697906 184.0 146.696396 199.0 147.202805 164.0 179.055893 260.0 191.056396 465.0 291.196411 557.0 317.049103 243.0 324.151001 182.0 341.107605 205.0 432.994598 197.0 435.060608 194.0 483.565796 185.0 537.455322 190.0 581.488525 218.0 615.343018 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325400 PEPMASS=613.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 152.0112 Da; putative annotation: N/A; putative formula: C2HN8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:10223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325400 SCANS=3861 51.705399 82.0 54.159199 105.0 71.012901 93.0 75.819199 93.0 81.010201 98.0 83.049698 304.0 84.084801 93.0 89.024101 152.0 90.864098 99.0 91.913597 426.0 94.281097 93.0 96.373299 100.0 121.029404 208.0 125.0242 132.0 125.821404 99.0 135.281097 120.0 139.4729 116.0 144.670105 104.0 147.6129 113.0 153.791107 119.0 155.826706 104.0 169.014297 377.0 189.091904 193.0 195.066498 117.0 197.118103 128.0 205.087097 469.0 215.128906 305.0 227.448303 114.0 239.939301 123.0 285.040192 194.0 300.998901 128.0 311.12851 999.0 312.031891 116.0 312.133301 367.0 320.850311 118.0 325.622009 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325401 PEPMASS=415.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325401 SCANS=3862 52.013302 191.0 53.040501 149.0 66.069 161.0 71.812202 179.0 81.005997 193.0 97.424301 192.0 118.4394 236.0 130.145401 193.0 138.337097 249.0 152.492905 188.0 160.434601 189.0 186.183502 207.0 198.452805 193.0 201.147598 230.0 209.868896 244.0 216.385605 999.0 238.754501 238.0 265.966187 232.0 304.124908 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325402 PEPMASS=925.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 474.1115 Da; putative annotation: N/A; putative formula: C31H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325402 SCANS=3863 133.027206 14.0 149.026199 10.0 163.042999 12.0 165.019806 11.0 176.0112 15.0 177.0186 241.0 193.050903 31.0 201.0578 10.0 219.028793 57.0 237.039505 12.0 243.069397 17.0 245.083893 28.0 246.011398 11.0 271.065704 17.0 279.052185 34.0 287.093597 24.0 289.069214 18.0 303.08551 18.0 331.081299 64.0 349.091797 29.0 391.105988 105.0 409.118713 15.0 451.124786 999.0 452.130188 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325403 PEPMASS=307.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-35:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325403 SCANS=3864 71.013496 35.0 161.870804 24.0 165.055496 115.0 175.040207 21.0 177.019501 26.0 177.055206 27.0 177.091599 101.0 187.076202 111.0 190.0634 20.0 191.034698 64.0 191.071106 49.0 193.050598 70.0 201.055298 32.0 201.092194 28.0 202.062805 69.0 203.0345 75.0 203.070801 124.0 204.988907 40.0 205.050507 25.0 205.086594 999.0 206.090195 111.0 209.045303 47.0 217.086594 80.0 217.859695 43.0 218.089905 31.0 219.067795 39.0 219.103195 42.0 221.046707 49.0 221.081604 61.0 230.058197 37.0 231.065598 106.0 233.0448 28.0 235.061005 38.0 239.128494 51.0 245.081604 93.0 249.037292 23.0 249.076401 673.0 250.080399 86.0 251.055893 39.0 261.076508 56.0 262.080688 28.0 263.0914 38.0 264.122986 40.0 273.041199 46.0 289.071686 28.0 305.067413 23.0 307.082489 248.0 307.118713 26.0 307.156097 20.0 307.191406 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325404 PEPMASS=329.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Leu (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325404 SCANS=3865 72.944199 11.0 87.974602 15.0 107.048798 21.0 129.104797 44.0 130.087296 231.0 141.1064 39.0 142.970795 42.0 143.123093 44.0 187.108704 98.0 231.119095 12.0 232.134201 25.0 249.159103 55.0 293.150787 999.0 296.204803 21.0 329.184601 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325405 PEPMASS=346.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2,N2-Dimethylguanosine (delta mass: 35.9745 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325405 SCANS=3866 59.014301 37.0 133.014694 160.0 133.026001 42.0 163.0466 31.0 178.074203 877.0 184.0793 33.0 310.115997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325406 PEPMASS=435.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid benzyl ester (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325406 SCANS=3867 73.029404 29.0 92.026802 72.0 93.034599 263.0 99.008797 315.0 101.024498 12.0 107.050301 21.0 108.021797 22.0 113.024498 17.0 115.0401 46.0 117.019402 95.0 121.029602 404.0 123.045197 85.0 136.016693 54.0 137.024506 434.0 138.996399 11.0 139.001297 130.0 151.0401 17.0 153.019501 16.0 161.024307 11.0 161.046005 21.0 165.979797 10.0 166.996307 43.0 173.498398 71.0 185.007797 16.0 197.060806 64.0 199.076706 25.0 202.078796 393.0 202.095795 80.0 202.100693 61.0 207.050995 32.0 227.071503 999.0 281.066803 156.0 335.147705 39.0 367.176514 27.0 389.159302 11.0 435.096985 13.0 435.129791 33.0 435.16391 79.0 435.274689 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325407 PEPMASS=824.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 645.6078 Da; putative annotation: N/A; putative formula: C43H75N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_PQC_2x_HILICneg:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325407 SCANS=3868 59.014 392.0 71.014 259.0 71.624001 28.0 85.030098 64.0 87.009003 26.0 89.024597 383.0 91.620903 32.0 91.6325 53.0 96.960297 128.0 101.024803 195.0 113.025299 144.0 119.035202 160.0 129.2285 22.0 143.035294 29.0 161.046005 32.0 179.057205 86.0 212.153397 26.0 219.634705 20.0 239.238007 46.0 268.960785 22.0 280.264404 77.0 335.333893 109.0 363.329712 25.0 365.340912 21.0 381.337494 51.0 406.370209 43.0 449.487213 22.0 644.601929 411.0 645.604675 36.0 652.196289 23.0 662.610718 33.0 824.641602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325408 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 195.0283 Da; putative annotation: N/A; putative formula: C7H5N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SIR24b:scan:5244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325408 SCANS=3869 53.6703 16.0 57.032902 58.0 57.412102 15.0 59.012199 20.0 66.607101 18.0 70.456398 16.0 71.012199 54.0 72.991302 25.0 83.0121 23.0 84.019798 32.0 85.027802 924.0 85.525902 18.0 86.031097 96.0 87.650902 21.0 89.022903 18.0 92.191299 76.0 111.007301 32.0 121.027603 20.0 122.036102 239.0 124.015099 138.0 129.0177 73.0 130.020905 22.0 133.013107 53.0 136.015305 35.0 136.858902 19.0 137.023102 238.0 139.038101 22.0 141.108093 19.0 147.028198 55.0 149.023499 29.0 153.018494 31.0 154.026001 137.0 168.037704 22.0 173.008301 21.0 191.018707 436.0 192.021301 21.0 194.021606 122.0 200.580002 23.0 209.029297 999.0 277.827087 21.0 345.145508 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325409 PEPMASS=342.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325409 SCANS=3870 126.090797 19.0 126.903397 14.0 130.0858 49.0 147.080002 21.0 149.095795 822.0 163.111603 43.0 177.091003 27.0 262.181 79.0 306.17099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325410 PEPMASS=358.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 37.9738 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325410 SCANS=3871 124.039101 11.0 126.091301 18.0 130.086105 63.0 161.0961 26.0 163.111694 968.0 164.115204 32.0 165.116806 22.0 191.107193 26.0 227.128494 19.0 276.196899 93.0 320.186707 999.0 322.192505 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325411 PEPMASS=604.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 425.3512 Da; putative annotation: N/A; putative formula: C26H51NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A5:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325411 SCANS=3872 51.7925 113.0 56.1465 131.0 58.229599 113.0 59.013302 999.0 62.2365 133.0 66.7351 136.0 67.277702 137.0 71.013496 584.0 75.482697 141.0 79.119102 131.0 83.331902 140.0 89.0242 933.0 95.1306 141.0 101.024696 470.0 113.024803 313.0 119.0354 428.0 121.405197 168.0 309.317596 217.0 380.355103 409.0 424.3461 415.0 600.466309 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325412 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 196.073 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325412 SCANS=3873 58.005402 22.0 59.013199 140.0 71.013298 124.0 72.992699 14.0 87.008301 11.0 89.024101 221.0 101.0243 289.0 113.0243 61.0 119.034897 424.0 131.035095 15.0 135.044601 15.0 136.0522 13.0 137.0242 24.0 143.034302 14.0 149.045593 46.0 151.039703 13.0 151.076706 13.0 161.045303 23.0 165.056 99.0 179.056198 87.0 191.057007 26.0 195.066299 999.0 209.046295 21.0 209.066605 467.0 297.152588 38.0 327.109009 102.0 357.119202 756.0 477.069794 16.0 537.181885 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325413 PEPMASS=999.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 642.2374 Da; putative annotation: N/A; putative formula: C32H34N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:4270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325413 SCANS=3874 51.380402 10.0 60.674801 10.0 130.974396 10.0 137.098297 15.0 179.108704 75.0 179.826599 10.0 214.027802 11.0 245.155502 113.0 271.134705 41.0 286.880005 20.0 289.144104 62.0 295.21109 15.0 311.202606 89.0 313.218903 123.0 339.146606 16.0 339.197815 290.0 339.247589 20.0 357.208496 999.0 365.391907 11.0 642.982422 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325414 PEPMASS=609.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00142 Luteolin-7-glucoside (delta mass: 162.0559 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325414 SCANS=3875 78.866699 23.0 111.011002 21.0 247.968796 21.0 284.035309 115.0 285.041412 733.0 285.121185 41.0 309.041809 60.0 327.052002 77.0 343.043915 94.0 357.059601 53.0 373.056885 63.0 429.080597 31.0 447.094513 999.0 489.103088 42.0 532.441284 25.0 549.036621 20.0 593.177917 21.0 609.150513 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325415 PEPMASS=832.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:5946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325415 SCANS=3876 112.983803 42.0 112.984497 52.0 112.9851 39.0 140.010101 32.0 140.011002 30.0 196.036606 34.0 255.228699 32.0 255.230896 45.0 255.233093 39.0 259.237 33.0 259.239288 57.0 259.241486 74.0 259.243713 58.0 259.246002 34.0 281.238708 52.0 281.241211 172.0 281.243805 325.0 281.246307 469.0 281.24881 419.0 281.251404 259.0 281.253906 111.0 281.256409 30.0 303.215912 30.0 303.218689 32.0 303.221588 95.0 303.224396 333.0 303.227203 662.0 303.230103 999.0 303.23291 954.0 303.235687 604.0 303.238586 280.0 303.241394 79.0 329.238586 38.0 329.241791 79.0 329.244995 123.0 329.248199 125.0 329.251404 81.0 329.254608 40.0 478.280304 46.0 478.285889 79.0 478.291504 97.0 478.297089 72.0 478.302704 40.0 764.48761 68.0 764.499023 167.0 764.510315 276.0 764.521729 318.0 764.53302 226.0 764.544312 123.0 764.555725 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325416 PEPMASS=766.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 554.3094 Da; putative annotation: N/A; putative formula: C34H44N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C1:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325416 SCANS=3877 54.251301 39.0 65.0914 38.0 79.469101 41.0 79.957703 999.0 80.965599 225.0 91.972397 108.0 110.818398 45.0 132.046799 118.0 212.002304 282.0 233.450699 43.0 423.837097 59.0 619.268677 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325417 PEPMASS=336.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 169.1471 Da; putative annotation: N/A; putative formula: C10H19NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325417 SCANS=3878 58.029701 32.0 65.039703 13.0 65.3162 12.0 65.319397 14.0 81.034599 44.0 95.014 14.0 99.926102 14.0 102.948601 11.0 108.045502 999.0 123.009003 14.0 124.016602 24.0 124.040604 13.0 135.009201 23.0 139.039703 13.0 144.066696 11.0 146.938599 34.0 151.039902 12.0 152.011703 90.0 152.035294 371.0 155.035706 45.0 167.035095 295.0 168.139694 125.0 182.117599 10.0 189.796799 10.0 200.128494 12.0 216.176407 13.0 260.165192 151.0 292.189789 22.0 292.649597 11.0 295.622498 11.0 304.155792 81.0 321.156311 20.0 336.183014 62.0 336.218292 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325418 PEPMASS=289.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 87.0207 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325418 SCANS=3879 59.014 14.0 71.0886 11.0 94.925201 14.0 106.459198 11.0 112.986397 11.0 118.196198 12.0 122.098099 10.0 138.143204 13.0 146.961502 46.0 160.977203 11.0 199.953003 10.0 201.128998 29.0 202.069107 13.0 202.078796 999.0 203.081894 177.0 245.118195 32.0 274.776489 10.0 289.060211 13.0 289.108795 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325419 PEPMASS=498.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 288.058 Da; putative annotation: N/A; putative formula: C14H14N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S2_W1:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325419 SCANS=3880 80.9646 106.0 122.062302 65.0 123.033798 87.0 130.063095 90.0 131.071503 45.0 134.061096 34.0 139.039001 46.0 149.022705 48.0 151.037704 73.0 155.070694 49.0 156.103302 49.0 176.073807 26.0 192.0672 300.0 192.102295 928.0 199.062698 153.0 210.061905 143.0 210.0802 86.0 210.115402 999.0 219.052704 29.0 221.011902 102.0 221.025803 29.0 246.8535 31.0 253.070007 157.0 253.1203 31.0 254.048904 282.0 254.064194 63.0 254.105698 392.0 454.132294 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325420 PEPMASS=480.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Paxilline (delta mass: 46.0026 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8288:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325420 SCANS=3881 237.0168 518.0 248.303299 131.0 302.9888 134.0 311.042297 281.0 340.174713 103.0 358.173615 163.0 376.190491 676.0 434.224213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325421 PEPMASS=462.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 156.0794 Da; putative annotation: N/A; putative formula: C9H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325421 SCANS=3882 58.029701 97.0 74.024803 204.0 82.029701 26.0 86.024803 76.0 87.056198 52.0 90.0019 11.0 97.040604 19.0 99.056503 172.0 101.072098 34.0 102.056 32.0 109.040901 12.0 112.040497 20.0 120.012703 11.0 123.056702 20.0 124.0075 12.0 125.035599 27.0 127.051003 36.0 128.035507 533.0 135.056396 48.0 141.067093 41.0 143.046402 655.0 145.061996 27.0 146.045807 71.0 153.067398 46.0 160.007507 187.0 166.098907 25.0 167.046402 54.0 167.082993 31.0 177.034302 61.0 179.0466 154.0 184.109802 11.0 185.057205 30.0 192.078201 10.0 197.057602 24.0 210.088806 132.0 242.078598 22.0 254.078598 240.0 272.089111 323.0 288.066589 139.0 306.077087 999.0 462.151489 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325422 PEPMASS=286.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 126.0285 Da; putative annotation: N/A; putative formula: C2H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325422 SCANS=3883 94.030701 170.0 114.058502 14.0 116.073303 19.0 127.051003 13.0 128.034698 49.0 129.037796 32.0 129.098999 10.0 131.037506 31.0 132.045502 67.0 142.0298 19.0 143.119293 18.0 145.061707 13.0 158.082703 18.0 160.039597 999.0 161.044098 18.0 162.052505 23.0 196.145798 42.0 200.142395 42.0 224.089401 11.0 240.069504 18.0 240.139099 16.0 286.13269 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325423 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 81.0317 Da; putative annotation: N/A; putative formula: C3H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325423 SCANS=3884 51.607498 60.0 53.6311 62.0 56.556 54.0 57.709499 62.0 61.9883 111.0 64.696098 50.0 65.039497 94.0 71.607697 53.0 79.957497 622.0 80.917099 303.0 108.568298 71.0 135.046097 280.0 147.0336 100.0 148.053406 129.0 149.061996 697.0 162.057098 335.0 178.088196 999.0 179.035507 619.0 179.092102 111.0 194.505997 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325424 PEPMASS=594.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 419.1349 Da; putative annotation: N/A; putative formula: C21H21N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325424 SCANS=3885 51.5975 32.0 55.0186 42.0 57.034302 174.0 58.1068 33.0 59.013699 298.0 59.016102 38.0 67.963402 42.0 68.995796 58.0 69.100098 35.0 71.014 518.0 72.993103 241.0 75.008598 46.0 85.0299 999.0 91.995598 49.0 95.014603 227.0 101.369102 41.0 113.025497 821.0 133.015305 41.0 153.031601 94.0 175.025696 237.0 175.707504 46.0 194.729401 43.0 202.389404 42.0 256.663208 42.0 350.089508 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325425 PEPMASS=696.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 521.2279 Da; putative annotation: N/A; putative formula: C28H35N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325425 SCANS=3886 55.017899 15.0 57.033699 67.0 59.013 143.0 71.0131 268.0 72.992401 147.0 73.028801 29.0 75.008102 102.0 79.956596 24.0 83.013298 18.0 84.021202 16.0 85.028999 612.0 86.032303 26.0 87.008202 46.0 89.023903 79.0 92.085197 24.0 95.013496 128.0 99.008499 26.0 101.0242 22.0 103.003799 34.0 113.024399 999.0 114.027901 51.0 115.0037 46.0 130.066101 47.0 131.035095 22.0 133.014206 74.0 157.014496 28.0 174.055801 51.0 175.024796 237.0 176.027893 16.0 187.006393 43.0 193.034698 44.0 345.155304 194.0 346.159088 20.0 349.150604 18.0 350.088196 542.0 351.091705 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325426 PEPMASS=215.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 40.0318 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:6443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325426 SCANS=3887 44.0131 39.0 54.095001 39.0 55.015701 39.0 57.0322 39.0 59.010399 46.0 68.819901 46.0 69.031097 995.0 71.007896 183.0 72.9851 39.0 73.192902 39.0 85.020897 91.0 86.7845 39.0 87.043999 999.0 89.3218 39.0 90.224701 39.0 97.063004 39.0 112.038696 39.0 112.680801 39.0 113.022697 183.0 114.999001 46.0 119.521797 39.0 125.890198 39.0 131.035004 91.0 153.126007 39.0 154.950607 39.0 155.106293 39.0 157.005905 228.0 157.8311 39.0 157.953003 39.0 158.076706 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325427 PEPMASS=761.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 432.2735 Da; putative annotation: N/A; putative formula: C23H36N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:4053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325427 SCANS=3888 91.041 23.0 99.082298 23.0 125.097801 12.0 127.113701 19.0 139.113007 43.0 171.101196 153.0 183.137497 14.0 211.133194 93.0 229.144394 75.0 293.213013 19.0 311.223114 48.0 329.233887 999.0 623.450928 15.0 641.462097 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325428 PEPMASS=569.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 285.1047 Da; putative annotation: N/A; putative formula: C13H21NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:7056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325428 SCANS=3889 56.300098 46.0 63.961899 749.0 64.969597 256.0 66.258698 42.0 67.771202 60.0 74.204803 49.0 139.993896 104.0 141.001801 999.0 141.677002 50.0 160.956604 136.0 164.075104 444.0 198.059601 986.0 240.106995 201.0 284.095886 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325429 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 328.1518 Da; putative annotation: N/A; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325429 SCANS=3890 63.022701 43.0 65.0019 34.0 81.033203 34.0 83.012497 15.0 105.033302 22.0 107.012398 19.0 119.048798 12.0 123.043503 11.0 147.043793 34.0 149.022903 28.0 190.026199 24.0 191.033905 999.0 233.044998 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325430 PEPMASS=676.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 497.3696 Da; putative annotation: N/A; putative formula: C32H51NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325430 SCANS=3891 56.270901 168.0 56.522099 176.0 59.012299 949.0 61.0387 177.0 71.0121 548.0 89.022903 999.0 96.555 166.0 100.473297 169.0 101.022903 477.0 112.9841 246.0 113.023102 322.0 117.412697 223.0 119.033798 456.0 125.096397 888.0 130.307297 174.0 139.578995 197.0 151.071701 181.0 152.994598 199.0 179.054993 297.0 187.096603 586.0 201.112305 365.0 281.285309 505.0 381.651611 208.0 382.334015 786.0 676.428589 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325431 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.0453 Da; putative annotation: N/A; putative formula: C12H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325431 SCANS=3892 50.3545 137.0 59.012402 514.0 67.570602 148.0 71.012299 382.0 72.9916 915.0 73.028099 296.0 85.028 375.0 89.022903 429.0 95.012199 166.0 101.023003 241.0 103.002296 345.0 113.022903 999.0 118.452103 155.0 131.0336 348.0 133.013306 187.0 161.044296 215.0 193.033997 850.0 224.328506 156.0 295.408112 145.0 395.082397 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325432 PEPMASS=429.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 254.1869 Da; putative annotation: N/A; putative formula: C15H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325432 SCANS=3893 57.0331 169.0 57.4953 101.0 59.012402 292.0 65.797203 103.0 71.012497 375.0 72.9916 155.0 75.007401 236.0 77.949997 121.0 85.028099 999.0 91.792801 145.0 95.012802 191.0 95.577599 104.0 95.583801 106.0 98.077797 118.0 99.007301 151.0 113.022903 870.0 195.239807 142.0 226.399994 132.0 253.143005 211.0 253.180695 233.0 429.211792 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325433 PEPMASS=393.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 212.0684 Da; putative annotation: N/A; putative formula: C10H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325433 SCANS=3894 55.017601 14.0 57.033401 12.0 59.012501 217.0 63.401199 10.0 67.017502 24.0 67.054001 14.0 69.033203 17.0 70.178497 20.0 71.012497 222.0 72.991898 11.0 73.028198 45.0 78.957703 39.0 83.012604 20.0 85.028 36.0 89.023201 80.0 93.033401 33.0 97.028297 15.0 101.023102 147.0 107.049202 14.0 109.028397 12.0 109.0644 279.0 109.0718 16.0 111.007301 145.0 111.0438 14.0 113.023003 25.0 123.043198 13.0 125.023697 11.0 131.033295 16.0 135.043701 12.0 137.022995 120.0 149.022903 15.0 150.030701 13.0 151.039093 21.0 153.054398 88.0 163.059692 31.0 165.054794 10.0 179.033096 12.0 181.070602 999.0 185.080994 21.0 197.044601 35.0 211.059799 52.0 213.076401 11.0 215.561493 10.0 229.071106 111.0 345.131897 17.0 349.091187 11.0 393.083008 22.0 393.141205 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325434 PEPMASS=192.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_C2_485:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325434 SCANS=3895 60.399101 15.0 81.112396 23.0 116.435699 15.0 118.0662 62.0 128.652893 17.0 130.066299 21.0 131.037598 190.0 133.053604 24.0 136.891296 18.0 146.061203 999.0 148.077103 178.0 162.440903 17.0 165.608093 22.0 180.486298 20.0 192.066696 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325435 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325435 SCANS=3896 128.050201 74.0 130.067398 357.0 131.069901 80.0 156.044601 70.0 161.044693 36.0 174.055893 999.0 175.058594 137.0 175.226898 25.0 179.055298 97.0 179.108505 15.0 189.071793 10.0 243.098404 17.0 274.139801 19.0 293.175507 26.0 336.120392 27.0 336.12851 27.0 336.145813 34.0 336.18811 27.0 336.208099 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325436 PEPMASS=429.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 236.0679 Da; putative annotation: N/A; putative formula: C6H13N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325436 SCANS=3897 91.801201 20.0 121.028099 11.0 133.028305 25.0 134.036102 43.0 137.023193 175.0 161.023193 102.0 163.038803 13.0 178.026703 22.0 193.049698 999.0 194.053299 12.0 237.076202 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325437 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 74.0367 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325437 SCANS=3898 55.804401 24.0 58.374802 22.0 59.0131 864.0 71.013298 405.0 72.992401 40.0 75.008202 28.0 85.028999 77.0 87.391403 26.0 89.024101 999.0 91.039597 82.0 95.646698 25.0 95.713699 25.0 96.958099 31.0 101.024101 100.0 113.0242 59.0 131.034897 275.0 149.045303 176.0 223.082108 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325438 PEPMASS=412.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 237.108 Da; putative annotation: N/A; putative formula: C8H22N3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325438 SCANS=3899 85.030098 408.0 86.033501 107.0 87.0093 16.0 89.025101 40.0 95.014603 154.0 96.017899 53.0 99.009598 13.0 101.0252 22.0 103.004501 18.0 113.0252 999.0 114.028603 355.0 115.004601 62.0 116.007698 17.0 129.020401 11.0 131.035995 40.0 132.039307 13.0 133.015305 99.0 134.0186 25.0 157.015594 23.0 158.019104 11.0 175.026306 232.0 176.029694 102.0 191.109406 101.0 192.112793 163.0 193.036896 35.0 194.040497 17.0 412.136902 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325439 PEPMASS=640.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 461.3589 Da; putative annotation: N/A; putative formula: C23H43N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325439 SCANS=3900 53.642799 115.0 59.013802 584.0 65.250702 121.0 71.014 450.0 78.959 258.0 89.0243 491.0 101.024597 298.0 106.982002 103.0 113.0243 186.0 119.034897 208.0 152.995895 341.0 163.212097 108.0 172.248505 112.0 179.057007 127.0 253.217194 368.0 269.213013 247.0 346.066711 105.0 361.720398 116.0 416.322693 196.0 459.3479 179.0 460.356995 999.0 640.383423 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325440 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyrosine; LC-tDDA; CE10 (delta mass: 43.0083 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325440 SCANS=3901 61.987999 120.0 72.009003 95.0 74.023598 14.0 80.966599 26.0 82.0382 40.0 86.023201 23.0 93.033897 125.0 101.073402 21.0 105.0383 16.0 106.039597 15.0 107.049202 23.0 110.025398 20.0 119.049797 390.0 131.067795 11.0 132.048599 11.0 133.053299 15.0 134.057999 11.0 135.047897 15.0 138.952194 11.0 145.032196 19.0 150.963303 19.0 151.0401 19.0 154.039703 27.0 162.063004 40.0 163.040298 999.0 167.967804 20.0 169.057297 12.0 180.069 802.0 196.064407 22.0 205.0625 14.0 223.030701 31.0 223.078903 14.0 223.127701 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325441 PEPMASS=600.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 258.2198 Da; putative annotation: N/A; putative formula: C15H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325441 SCANS=3902 57.032902 18.0 58.028301 17.0 59.012402 43.0 84.0439 407.0 100.038803 85.0 225.222305 13.0 239.237701 97.0 254.247803 14.0 255.232407 16.0 266.248993 11.0 267.232788 11.0 268.264191 12.0 280.265686 19.0 294.280212 132.0 296.258698 23.0 298.274506 22.0 300.290009 33.0 310.274994 165.0 328.285706 119.0 342.301086 999.0 554.515686 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325442 PEPMASS=411.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 162.0523 Da; putative annotation: Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325442 SCANS=3903 55.017502 78.0 57.033199 70.0 58.004601 26.0 59.012501 727.0 59.458801 28.0 64.423401 22.0 69.032997 24.0 71.008499 42.0 71.012497 999.0 72.991699 48.0 73.028099 338.0 83.012497 209.0 85.028099 455.0 87.007301 47.0 89.023201 144.0 95.012497 89.0 99.007401 129.0 100.4935 24.0 101.023102 814.0 111.007698 25.0 113.023003 371.0 119.033501 61.0 125.023201 51.0 143.033005 43.0 159.028595 97.0 161.044098 419.0 168.813904 25.0 245.064804 27.0 249.134003 876.0 301.350311 24.0 365.181091 58.0 409.589386 25.0 411.18689 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325443 PEPMASS=447.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.0969 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325443 SCANS=3904 59.014099 336.0 62.3451 116.0 71.014503 311.0 82.489502 108.0 89.025002 504.0 101.025398 237.0 113.024803 189.0 123.045403 999.0 152.011795 137.0 155.724396 116.0 161.046005 249.0 172.957703 252.0 221.118805 197.0 272.859009 117.0 281.048798 184.0 401.086304 217.0 403.114105 197.0 447.123596 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325444 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 158.0222 Da; putative annotation: Vitamin C; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325444 SCANS=3905 54.903999 82.0 59.012798 395.0 71.012901 339.0 85.028603 97.0 87.007797 232.0 89.023499 999.0 90.287697 69.0 101.023201 341.0 111.044296 102.0 113.023399 166.0 115.0028 721.0 119.033997 93.0 128.034698 396.0 157.013397 443.0 221.901505 136.0 247.081604 107.0 253.276505 69.0 293.118286 117.0 305.0867 103.0 337.075287 178.0 337.11499 914.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325445 PEPMASS=804.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.4882 Da; putative annotation: N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine; putative formula: C36H67NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIpid_std_195_206_mix1_CE20_Neg:scan:5428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325445 SCANS=3906 58.061699 30.0 59.012501 276.0 71.002197 89.0 71.006104 463.0 71.012497 121.0 72.052101 32.0 74.8022 32.0 80.800102 36.0 89.023102 264.0 92.562897 36.0 101.023003 129.0 113.023399 90.0 119.033798 88.0 143.0345 144.0 161.044907 186.0 179.055695 291.0 193.728302 46.0 259.059906 41.0 264.384094 35.0 406.270111 43.0 480.442413 55.0 624.482788 67.0 642.490417 200.0 723.941101 65.0 782.086914 40.0 804.549622 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325446 PEPMASS=461.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 310.1416 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325446 SCANS=3907 53.500702 19.0 57.008701 18.0 59.013901 999.0 59.016899 37.0 61.120201 21.0 61.750198 19.0 68.995697 32.0 70.291702 18.0 70.732399 20.0 71.013901 576.0 72.795898 19.0 73.029602 124.0 83.014099 45.0 83.050301 91.0 85.029602 130.0 87.0084 25.0 89.024498 344.0 95.014099 32.0 97.029404 43.0 101.024498 285.0 111.045403 37.0 113.024597 138.0 119.034599 113.0 121.101997 23.0 131.5177 23.0 133.051102 28.0 143.035202 37.0 151.061096 267.0 151.112793 33.0 161.0466 35.0 165.092194 838.0 175.0616 39.0 179.056595 84.0 179.108002 387.0 207.103104 235.0 220.030807 24.0 253.0513 74.0 313.114105 170.0 382.381805 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325447 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0476 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325447 SCANS=3908 50.6716 24.0 58.005299 46.0 59.013199 324.0 59.9711 24.0 71.013397 463.0 72.992699 115.0 83.013298 39.0 85.028999 68.0 87.008499 999.0 89.024101 527.0 99.939796 29.0 101.024498 373.0 104.7146 26.0 113.024399 90.0 119.034897 279.0 119.4916 28.0 131.035004 130.0 143.035095 40.0 149.034607 46.0 149.045395 388.0 179.056305 298.0 209.066498 94.0 269.087585 74.0 355.2229 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325448 PEPMASS=807.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 614.386 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-Hydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325448 SCANS=3909 57.0345 66.0 57.0583 27.0 59.013802 289.0 60.803101 30.0 61.449402 29.0 65.241699 28.0 68.8088 26.0 71.014 537.0 71.891296 30.0 72.993202 428.0 73.029701 69.0 75.008904 377.0 83.014 46.0 84.244797 26.0 85.029602 514.0 86.186897 25.0 87.008904 131.0 89.024597 114.0 89.058403 28.0 95.014099 92.0 99.008904 224.0 101.024597 110.0 103.003799 156.0 113.024597 999.0 115.003799 91.0 117.019501 65.0 129.019699 51.0 131.035294 63.0 133.014404 30.0 144.274506 30.0 146.833099 25.0 147.547699 43.0 157.014801 55.0 166.349701 29.0 171.459198 30.0 175.024994 143.0 193.035599 243.0 193.636795 31.0 195.679199 30.0 218.210907 91.0 226.774994 30.0 235.669998 27.0 240.248505 35.0 342.408905 28.0 351.056885 222.0 529.910217 28.0 771.90033 35.0 807.421875 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325449 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 252.0634 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325449 SCANS=3910 59.012501 771.0 71.012299 460.0 72.991699 653.0 73.028 284.0 85.028397 587.0 89.023102 223.0 89.962402 118.0 93.033096 250.0 95.012299 154.0 101.023102 225.0 103.002502 270.0 113.023003 999.0 115.941101 113.0 125.022598 145.0 131.033401 232.0 153.647705 107.0 160.486099 121.0 172.990005 512.0 193.034805 264.0 219.615005 142.0 359.109985 137.0 445.100189 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325450 PEPMASS=493.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 318.22 Da; putative annotation: 17,18-Dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325450 SCANS=3911 55.602901 64.0 55.973598 62.0 57.0331 172.0 59.012299 228.0 71.012299 328.0 72.991501 170.0 75.007202 858.0 85.027901 999.0 86.031303 119.0 87.007401 87.0 87.032097 92.0 89.022903 100.0 95.012001 171.0 99.0075 92.0 106.076698 70.0 113.022697 619.0 117.017303 75.0 117.844299 72.0 120.320396 72.0 125.2687 71.0 129.017899 108.0 143.468903 84.0 166.390594 92.0 173.000793 84.0 213.983994 76.0 215.525604 86.0 227.043396 80.0 227.272995 74.0 227.395004 72.0 262.586487 82.0 317.176086 149.0 317.211792 444.0 493.245605 312.0 493.268707 281.0 493.339294 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325451 PEPMASS=340.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 161.816 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325451 SCANS=3912 50.354 56.0 52.601799 63.0 53.747101 63.0 55.790199 56.0 58.0751 58.0 59.012699 999.0 71.012802 456.0 71.9617 59.0 85.028297 147.0 87.007599 232.0 88.0392 277.0 88.986801 358.0 89.023201 537.0 90.530403 56.0 96.9589 63.0 99.0075 73.0 100.232697 59.0 100.818199 54.0 101.0233 333.0 104.2453 63.0 113.023201 248.0 113.484497 62.0 115.002403 94.0 115.499802 69.0 119.033897 115.0 132.029099 400.0 132.427505 71.0 144.949493 64.0 145.060898 73.0 161.044601 281.0 167.042694 135.0 172.939499 106.0 179.055405 303.0 218.1577 94.0 218.169403 72.0 243.439896 64.0 277.020508 60.0 292.956299 59.0 312.620697 63.0 314.053894 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325452 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 206.1309 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325452 SCANS=3913 59.010799 10.0 59.013599 109.0 71.013702 89.0 72.992996 200.0 73.029404 41.0 75.008698 61.0 85.029404 107.0 87.008301 20.0 89.024399 138.0 95.013702 22.0 96.959702 16.0 99.008499 30.0 101.0243 96.0 103.003601 198.0 113.016197 13.0 113.024399 492.0 113.032501 14.0 117.019096 17.0 129.019608 45.0 131.034805 100.0 133.014008 45.0 143.016693 13.0 145.061798 26.0 157.014008 39.0 163.024994 34.0 175.024704 93.0 179.070908 13.0 193.035202 999.0 205.085098 17.0 222.973907 112.0 223.062195 79.0 223.0952 60.0 263.104614 39.0 303.071014 13.0 319.053406 43.0 319.078888 46.0 361.150787 101.0 369.137604 33.0 399.126404 307.0 399.166107 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325453 PEPMASS=1499.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 1000.1838 Da; putative annotation: N/A; putative formula: C30H56N2O25P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325453 SCANS=3914 169.746002 14.0 291.03009 65.0 292.039612 61.0 293.055389 18.0 296.029602 22.0 308.037292 20.0 319.026093 109.0 336.027405 112.0 337.033386 119.0 499.0914 999.0 500.087708 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325454 PEPMASS=375.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.0136 Da; putative annotation: N/A; putative formula: C5H9O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:11567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325454 SCANS=3915 59.013901 616.0 63.616199 118.0 71.014099 289.0 89.0242 665.0 97.897697 128.0 101.024803 255.0 106.445297 169.0 113.0242 192.0 117.092903 143.0 179.057205 999.0 202.882202 130.0 353.094208 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325455 PEPMASS=508.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.1693 Da; putative annotation: N/A; putative formula: C16H21N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SIR12a:scan:8174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325455 SCANS=3916 59.012199 477.0 60.225601 39.0 71.012199 298.0 72.991501 451.0 73.027901 145.0 75.007004 118.0 78.957298 76.0 81.671204 42.0 85.027603 267.0 86.319 44.0 88.419197 45.0 89.022797 85.0 92.189301 148.0 95.012398 79.0 96.958702 68.0 101.022903 254.0 103.0019 83.0 113.022797 591.0 120.957199 58.0 130.997101 63.0 131.033798 72.0 149.006104 47.0 152.9944 189.0 157.011703 58.0 161.045197 64.0 174.864395 53.0 175.0242 113.0 193.034393 389.0 196.218201 52.0 223.768494 51.0 253.5159 50.0 262.075104 53.0 267.196289 73.0 279.231903 353.0 280.235687 999.0 311.182312 71.0 334.231415 125.0 377.056885 54.0 466.271698 148.0 478.690002 59.0 508.278198 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325456 PEPMASS=1162.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 821.2411 Da; putative annotation: N/A; putative formula: C55H35NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325456 SCANS=3917 84.988998 16.0 89.022903 47.0 101.023003 32.0 113.0233 29.0 119.0336 40.0 143.033997 15.0 152.9953 53.0 161.044907 32.0 168.041901 14.0 179.055801 172.0 180.058304 15.0 253.217407 13.0 255.233994 167.0 256.236511 48.0 281.248108 254.0 282.252899 77.0 283.242401 29.0 283.265503 65.0 303.232086 62.0 304.236603 16.0 327.2323 89.0 328.236511 18.0 341.108398 999.0 342.111511 292.0 343.111786 18.0 391.224915 11.0 417.242004 22.0 419.256805 85.0 420.260101 11.0 437.264893 29.0 463.223907 19.0 480.311188 17.0 673.48053 19.0 674.486572 26.0 715.575378 140.0 716.583618 35.0 744.560791 142.0 745.563477 330.0 746.568726 63.0 747.498718 65.0 748.497681 19.0 766.541626 10.0 767.548584 18.0 770.573425 13.0 1082.827515 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325457 PEPMASS=557.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325457 SCANS=3918 50.181801 16.0 52.619301 16.0 59.0131 20.0 65.420799 17.0 67.1493 18.0 71.013199 17.0 79.524002 16.0 80.175301 15.0 81.7631 17.0 82.897903 18.0 83.049698 295.0 89.024002 26.0 91.912598 60.0 93.034203 55.0 109.029297 42.0 112.985497 49.0 113.0243 26.0 113.060799 29.0 117.656303 19.0 121.029297 307.0 125.0243 38.0 127.076401 22.0 130.842102 17.0 138.287704 21.0 152.995697 22.0 166.641907 21.0 169.014099 72.0 171.102707 42.0 178.729996 18.0 189.091904 221.0 190.095703 30.0 205.086899 395.0 206.090805 52.0 238.7155 23.0 251.7388 19.0 275.019409 40.0 300.998688 92.0 305.702606 24.0 311.128693 999.0 311.147095 28.0 312.132294 199.0 329.233398 48.0 391.031708 94.0 467.036194 32.0 499.483307 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325458 PEPMASS=449.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 108.0221 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325458 SCANS=3919 57.636398 122.0 58.356499 121.0 59.012798 780.0 69.519699 120.0 71.013 588.0 87.0075 133.0 89.023399 999.0 101.023499 504.0 107.615501 128.0 107.658897 123.0 111.282501 112.0 113.023499 266.0 114.055099 135.0 119.034103 410.0 125.023399 847.0 127.050003 351.0 128.034302 428.0 140.783096 127.0 143.034607 159.0 146.045807 145.0 161.044098 138.0 179.056107 168.0 220.532898 290.0 221.066895 463.0 229.156693 202.0 236.858093 121.0 238.082703 241.0 245.112701 391.0 264.099396 197.0 286.187103 391.0 287.190613 172.0 299.510315 126.0 306.213196 134.0 358.210785 408.0 359.213593 159.0 363.694489 134.0 449.191711 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325459 PEPMASS=526.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 351.0759 Da; putative annotation: N/A; putative formula: C20H9N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325459 SCANS=3920 57.033798 12.0 59.013 46.0 63.9618 17.0 71.013199 41.0 72.992599 24.0 85.024399 13.0 85.029198 260.0 87.008301 11.0 95.013802 91.0 101.024399 10.0 103.003799 10.0 113.024597 999.0 115.003502 42.0 119.154701 13.0 129.019302 17.0 133.014297 16.0 139.9944 21.0 141.001801 201.0 157.014099 12.0 174.957108 15.0 175.025101 380.0 269.044495 18.0 270.050293 11.0 282.080597 287.0 282.108887 17.0 283.083588 12.0 362.997101 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325460 PEPMASS=205.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Gly (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325460 SCANS=3921 54.154099 12.0 57.610298 11.0 60.2341 13.0 74.024696 96.0 76.441299 12.0 85.0298 12.0 87.056297 39.0 92.064301 16.0 104.035301 50.0 113.074097 13.0 115.020897 27.0 131.035995 29.0 131.046204 999.0 131.056396 22.0 131.082199 13.0 131.563599 12.0 143.046005 65.0 159.008499 26.0 161.056702 547.0 161.070297 18.0 175.072906 21.0 187.072998 14.0 204.979797 20.0 205.033798 20.0 205.053101 31.0 205.082794 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325461 PEPMASS=531.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.1884 Da; putative annotation: N/A; putative formula: C19H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:11523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325461 SCANS=3922 55.302399 159.0 59.013 855.0 61.4832 134.0 71.0131 740.0 72.0411 153.0 73.9608 156.0 85.7034 163.0 86.192398 172.0 89.024002 999.0 101.024002 601.0 101.060501 216.0 112.985603 299.0 113.024498 351.0 116.757698 194.0 119.034698 206.0 119.589897 190.0 121.084602 186.0 123.098297 184.0 131.034607 905.0 136.338593 205.0 146.938599 377.0 149.045502 577.0 151.003906 215.0 161.045303 220.0 161.439301 186.0 166.669998 168.0 169.014099 247.0 174.956207 532.0 182.041107 172.0 184.950394 184.0 190.928207 363.0 191.056107 271.0 194.898499 178.0 213.063599 175.0 230.835205 180.0 279.313995 199.0 404.522308 202.0 455.122803 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325462 PEPMASS=214.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084493:GNPS00004_G6_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325462 SCANS=3923 59.012402 29.0 61.9869 10.0 70.028397 77.0 72.043999 11.0 74.0233 244.0 84.043999 85.0 98.023399 40.0 104.033997 60.0 116.033997 343.0 146.044693 999.0 147.048294 27.0 181.896698 14.0 213.055405 16.0 213.149307 11.0 214.058899 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325463 PEPMASS=696.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 517.4855 Da; putative annotation: N/A; putative formula: C34H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325463 SCANS=3924 51.538101 29.0 59.014 999.0 59.0158 50.0 60.911598 30.0 61.765301 28.0 68.733704 28.0 71.014 386.0 71.916603 28.0 76.845398 31.0 82.395103 36.0 85.0299 48.0 86.033401 27.0 89.024597 534.0 95.014198 48.0 95.6576 27.0 98.893402 32.0 98.939499 105.0 100.934097 44.0 101.024696 295.0 111.778297 33.0 113.024902 126.0 119.035301 253.0 126.860397 30.0 127.001801 53.0 128.950195 71.0 129.8405 29.0 130.944901 42.0 131.035507 30.0 137.315796 32.0 141.017593 196.0 143.035294 52.0 157.174698 32.0 161.046402 46.0 179.0569 78.0 185.926605 37.0 235.207901 89.0 237.223495 120.0 254.250198 100.0 255.233597 66.0 263.335907 30.0 280.265411 467.0 296.261414 64.0 336.617493 30.0 502.458496 33.0 534.491272 671.0 536.505981 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325464 PEPMASS=469.892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.867 Da; putative annotation: N/A; putative formula: CHN3O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_86NEG:scan:5254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325464 SCANS=3925 52.621399 12.0 64.025902 17.0 71.013901 57.0 72.993103 37.0 78.919197 221.0 80.917099 218.0 85.0298 374.0 87.008904 17.0 89.024696 25.0 89.608902 14.0 92.662598 14.0 95.014198 153.0 99.400497 13.0 101.024696 16.0 103.003899 16.0 113.024902 999.0 113.451897 14.0 115.003899 53.0 131.035294 21.0 131.196198 14.0 133.014694 36.0 146.422501 15.0 159.794998 13.0 165.262695 13.0 175.025803 206.0 175.033493 27.0 205.125305 15.0 209.901001 17.0 221.564301 15.0 229.192795 14.0 249.856003 16.0 249.871094 404.0 293.861298 992.0 469.210388 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325465 PEPMASS=283.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325465 SCANS=3926 59.012501 16.0 91.799202 13.0 180.068298 164.0 193.076202 277.0 195.091904 999.0 212.058502 68.0 221.071396 432.0 239.054901 12.0 239.082108 148.0 283.072113 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325466 PEPMASS=967.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 640.3072 Da; putative annotation: N/A; putative formula: C29H56N2O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325466 SCANS=3927 55.998199 13.0 57.060398 12.0 60.624599 12.0 71.303802 14.0 76.327301 15.0 81.604897 15.0 83.049797 57.0 91.9142 49.0 95.1493 16.0 121.029404 50.0 123.038498 14.0 124.754303 17.0 135.658493 15.0 179.071503 18.0 183.139008 21.0 197.0616 15.0 200.030396 15.0 205.086807 232.0 223.1315 45.0 227.068893 140.0 227.128601 25.0 228.627701 16.0 231.100098 35.0 235.131805 28.0 240.665604 16.0 249.110397 235.0 249.591995 17.0 250.114105 33.0 255.874802 15.0 261.111115 26.0 263.126099 999.0 264.129913 135.0 283.035309 17.0 287.150696 16.0 291.121307 368.0 292.125214 32.0 300.999908 19.0 302.983093 18.0 327.123688 916.0 328.127289 115.0 349.105499 251.0 350.109314 30.0 379.286194 17.0 401.83429 16.0 514.258118 17.0 702.048889 20.0 704.292175 18.0 786.224487 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325467 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325467 SCANS=3928 53.4147 16.0 53.954601 18.0 54.226898 19.0 59.0131 92.0 69.034203 35.0 71.013298 97.0 72.930496 22.0 72.992798 37.0 82.8666 21.0 85.028999 22.0 85.739403 21.0 87.008499 224.0 97.029198 47.0 99.008797 58.0 109.306999 23.0 111.008797 52.0 113.024597 87.0 115.003799 749.0 125.024498 44.0 146.171204 23.0 151.003403 31.0 161.024994 44.0 169.014297 36.0 175.024796 999.0 178.311203 24.0 179.036407 27.0 183.0298 27.0 205.328003 22.0 207.031403 26.0 310.576508 24.0 421.135193 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325468 PEPMASS=472.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 260.1344 Da; putative annotation: N/A; putative formula: C7H16N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325468 SCANS=3929 79.955803 99.0 80.9636 117.0 128.033493 12.0 132.043793 18.0 212.000397 999.0 213.003998 25.0 226.010696 103.0 259.948212 13.0 308.013306 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325469 PEPMASS=347.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 184.0746 Da; putative annotation: N/A; putative formula: C10H16O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B4_523:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325469 SCANS=3930 52.151901 11.0 54.8186 12.0 55.0182 24.0 59.013 59.0 71.013199 73.0 73.028999 18.0 82.607201 13.0 85.028999 36.0 101.024002 140.0 113.024803 24.0 161.046005 15.0 163.061096 999.0 183.0672 96.0 221.817703 15.0 243.296204 15.0 255.231705 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325470 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 268.1316 Da; putative annotation: N/A; putative formula: C15H24S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325470 SCANS=3931 57.0341 67.0 59.0131 71.0 59.0135 78.0 71.012398 126.0 71.013 212.0 71.013496 258.0 71.014099 190.0 71.014702 106.0 72.991501 64.0 72.992104 116.0 72.992699 160.0 72.993301 131.0 72.993896 77.0 75.008301 83.0 75.008904 72.0 85.0271 69.0 85.027802 217.0 85.028503 389.0 85.029297 533.0 85.029999 442.0 85.0308 263.0 85.031502 98.0 87.0084 63.0 95.013 99.0 95.013901 122.0 95.014801 89.0 113.020699 111.0 113.021797 372.0 113.023003 696.0 113.024101 999.0 113.025299 880.0 113.026398 537.0 113.027496 222.0 175.022095 78.0 175.024307 112.0 175.026505 97.0 179.143005 80.0 179.145203 81.0 223.126404 93.0 223.129501 191.0 223.132706 292.0 223.135803 282.0 223.139008 179.0 223.142197 83.0 267.113892 76.0 267.118011 155.0 267.122101 235.0 267.126312 225.0 267.130402 142.0 267.134613 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325471 PEPMASS=375.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 200.1419 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325471 SCANS=3932 57.033798 160.0 57.034302 152.0 59.013302 160.0 59.013699 135.0 71.012199 198.0 71.012802 380.0 71.013397 554.0 71.013901 501.0 71.014503 309.0 72.991898 207.0 72.9925 327.0 72.993103 337.0 72.993698 221.0 85.027496 187.0 85.028297 398.0 85.028999 624.0 85.0298 629.0 85.030502 408.0 85.031197 199.0 95.013702 191.0 95.014503 165.0 99.007004 141.0 99.007896 243.0 99.008904 306.0 99.009804 232.0 99.010696 133.0 107.0485 212.0 107.0495 345.0 107.050598 381.0 107.051598 260.0 107.052696 135.0 113.0215 271.0 113.022598 599.0 113.023804 952.0 113.024902 999.0 113.026001 663.0 113.027199 336.0 187.004898 204.0 187.007401 239.0 187.009796 170.0 193.030701 233.0 193.033203 392.0 193.035797 470.0 193.0383 339.0 193.040802 188.0 199.128204 147.0 199.130905 271.0 199.133499 385.0 199.1362 338.0 199.138901 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325472 PEPMASS=695.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 60.0541 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_RG6_01_3188:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325472 SCANS=3933 95.017303 60.0 125.024498 185.0 141.665604 37.0 145.486298 46.0 169.014694 485.0 179.002808 73.0 206.406799 16.0 221.039703 27.0 237.033096 29.0 253.352097 49.0 282.786896 27.0 283.019012 224.0 283.940613 17.0 284.031311 122.0 285.032806 126.0 285.068695 57.0 287.822205 23.0 295.052094 55.0 297.054596 30.0 308.459595 32.0 313.030487 54.0 313.062012 210.0 353.083191 16.0 421.083099 183.0 429.088806 41.0 446.08429 317.0 465.069611 677.0 483.078888 117.0 591.871582 21.0 593.14502 703.0 594.144104 63.0 596.810486 23.0 599.210022 12.0 631.992126 14.0 633.256714 14.0 635.087585 999.0 635.168884 34.0 635.59021 27.0 636.096802 125.0 649.215271 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325473 PEPMASS=349.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 72.0219 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325473 SCANS=3934 70.028702 54.0 71.012703 28.0 71.049301 31.0 87.055298 33.0 99.044197 17.0 115.050797 12.0 116.070999 36.0 129.055298 14.0 130.032303 159.0 130.042404 13.0 146.081497 999.0 147.058899 79.0 155.081604 14.0 169.096893 10.0 185.093094 15.0 217.119293 340.0 234.185196 12.0 258.074493 12.0 277.122894 663.0 349.143494 58.0 349.189301 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325474 PEPMASS=481.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.1057 Da; putative annotation: N/A; putative formula: C13H23O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325474 SCANS=3935 59.013401 38.0 71.013603 55.0 75.008499 88.0 79.426498 19.0 83.443802 24.0 85.029404 157.0 89.0243 29.0 95.013802 55.0 99.008598 59.0 103.003403 67.0 109.815498 27.0 112.985397 74.0 113.0243 999.0 157.014496 37.0 159.815308 30.0 160.069702 26.0 169.123199 466.0 175.024704 500.0 193.035706 59.0 201.625702 29.0 207.953995 27.0 229.634201 30.0 237.110504 238.0 237.148804 27.0 240.798996 26.0 273.44931 27.0 305.174194 85.0 305.21109 50.0 306.800812 30.0 345.155701 377.0 413.143585 208.0 413.220093 337.0 479.600403 30.0 481.237488 52.0 481.295288 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325475 PEPMASS=539.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 346.2153 Da; putative annotation: N/A; putative formula: C22H34O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325475 SCANS=3936 59.013599 124.0 59.016102 23.0 59.919201 20.0 68.738098 20.0 69.3349 22.0 71.013702 102.0 72.992996 225.0 73.029198 39.0 75.008301 37.0 85.029297 98.0 87.008499 51.0 89.0243 155.0 95.013901 24.0 97.011902 23.0 99.008797 35.0 101.024399 82.0 103.003502 196.0 113.0243 432.0 129.018799 35.0 131.035004 101.0 133.014496 54.0 157.014297 46.0 175.024704 102.0 177.091507 37.0 193.017303 44.0 193.035202 999.0 227.623901 29.0 343.789215 25.0 345.207397 42.0 363.21521 33.0 471.238708 42.0 539.246277 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325476 PEPMASS=582.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 403.1626 Da; putative annotation: N/A; putative formula: C25H22FNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E12:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325476 SCANS=3937 59.013199 500.0 71.013298 405.0 85.029099 38.0 87.0084 26.0 89.024101 999.0 95.013496 29.0 101.0243 336.0 113.024498 285.0 119.034897 369.0 131.035095 44.0 143.035095 74.0 149.045502 37.0 161.0242 11.0 161.045395 73.0 177.056107 13.0 179.056198 289.0 179.071793 15.0 181.086304 15.0 329.140686 22.0 359.15329 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325477 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325477 SCANS=3938 51.4221 57.0 52.130901 58.0 57.992199 55.0 58.7351 59.0 58.868801 53.0 59.012798 344.0 71.012802 344.0 81.495102 60.0 82.334702 55.0 83.012703 93.0 85.028297 136.0 87.007599 91.0 89.0233 999.0 96.261101 54.0 96.959 389.0 101.023399 350.0 109.483398 54.0 113.0233 188.0 115.075401 242.0 119.033897 261.0 125.023003 86.0 129.091202 175.0 131.034103 170.0 138.969498 67.0 141.015701 69.0 143.034103 135.0 149.044601 367.0 151.002502 125.0 152.0103 68.0 161.044998 123.0 177.018097 70.0 178.997696 477.0 179.055099 288.0 186.315704 60.0 191.055496 77.0 231.0112 108.0 233.045197 128.0 241.001907 950.0 261.133789 99.0 277.033997 62.0 285.040009 64.0 294.786102 53.0 303.05069 57.0 306.812805 61.0 341.109894 119.0 360.874207 55.0 393.176514 552.0 406.912811 60.0 407.354401 82.0 439.055115 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325478 PEPMASS=846.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 505.2015 Da; putative annotation: N/A; putative formula: C32H23N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325478 SCANS=3939 59.012798 65.0 59.5009 19.0 71.012802 51.0 77.370796 18.0 89.023399 159.0 101.0233 33.0 109.076202 17.0 113.0233 38.0 119.033897 81.0 121.698601 21.0 143.033997 24.0 161.044601 28.0 179.055405 136.0 212.437607 21.0 215.505798 22.0 226.051193 20.0 279.647003 21.0 303.495789 58.0 303.519714 34.0 341.108398 999.0 387.114502 92.0 390.098206 22.0 390.127197 19.0 423.083893 19.0 442.809387 19.0 557.077515 21.0 603.347229 20.0 699.160217 23.0 716.502014 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325479 PEPMASS=419.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 228.0268 Da; putative annotation: N/A; putative formula: C4H13N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325479 SCANS=3940 57.0336 63.0 59.012699 80.0 60.864101 49.0 66.6698 56.0 71.0131 63.0 72.992203 123.0 76.089302 65.0 79.074799 48.0 85.028503 989.0 95.302299 54.0 116.062897 50.0 129.018295 97.0 137.023407 147.0 147.029007 164.0 149.049606 52.0 153.017899 72.0 155.4216 56.0 165.018402 123.0 191.018906 762.0 197.902603 53.0 209.009506 72.0 209.029602 999.0 216.763306 70.0 216.775299 101.0 236.898193 52.0 254.037506 50.0 256.741699 56.0 303.502808 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325480 PEPMASS=1031.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sildenafil (delta mass: 558.1572 Da; putative annotation: N/A; putative formula: C39H27PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_4_6_2:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325480 SCANS=3941 53.2743 67.0 54.186901 62.0 57.553001 66.0 63.885399 62.0 67.5354 64.0 70.844597 60.0 74.565903 69.0 79.441704 72.0 90.155998 63.0 91.8414 72.0 96.947601 74.0 116.538498 80.0 146.323898 67.0 157.132507 70.0 168.591797 73.0 180.190903 73.0 199.063202 83.0 225.174606 91.0 249.736893 73.0 282.112305 137.0 285.100189 309.0 331.775604 72.0 445.167694 999.0 473.199585 675.0 977.646729 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325481 PEPMASS=275.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 90.0099 Da; putative annotation: N/A; putative formula: H3N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325481 SCANS=3942 167.053299 999.0 168.122101 99.0 170.918396 12.0 184.158096 40.0 185.056595 32.0 202.875504 11.0 211.026001 235.0 212.129593 68.0 213.061707 26.0 214.029205 13.0 230.398697 26.0 231.019501 191.0 232.172607 28.0 248.318497 12.0 257.046387 41.0 258.045593 11.0 260.044891 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325482 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxybenzoic acid sulfate (delta mass: 7.5188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325482 SCANS=3943 59.014099 28.0 79.956802 27.0 87.046303 16.0 93.034798 281.0 94.038597 20.0 96.960403 71.0 113.025497 20.0 116.071098 22.0 123.044701 16.0 128.0354 61.0 135.046402 16.0 136.587799 18.0 137.024399 999.0 138.028198 148.0 139.030304 32.0 141.017899 17.0 143.035599 96.0 147.066406 25.0 151.039597 69.0 152.041504 16.0 153.030899 147.0 154.035507 18.0 161.046494 20.0 167.021606 131.0 169.052994 20.0 172.991501 125.0 173.996399 14.0 174.0746 17.0 174.990204 17.0 183.037094 15.0 183.115601 18.0 188.990601 14.0 192.9814 109.0 194.991394 18.0 202.073395 36.0 204.983597 17.0 207.034302 13.0 209.095398 21.0 210.044098 33.0 212.0746 89.0 213.078201 21.0 215.001602 35.0 216.027206 13.0 216.981598 650.0 217.985794 140.0 218.979202 120.0 220.975693 14.0 222.992798 400.0 223.996506 46.0 224.987106 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325483 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 228.0791 Da; putative annotation: N/A; putative formula: C7H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:6575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325483 SCANS=3944 58.006001 20.0 59.011002 18.0 59.013901 289.0 70.860603 33.0 70.864098 11.0 71.0103 19.0 71.013901 164.0 72.992996 13.0 85.029602 23.0 89.024399 138.0 90.968102 12.0 95.013802 16.0 99.926003 18.0 101.0243 59.0 103.920197 12.0 113.024399 47.0 119.035004 66.0 132.616501 14.0 137.675507 11.0 149.276199 13.0 174.878601 17.0 193.121307 11.0 196.811707 14.0 201.019699 19.0 211.039902 281.0 212.044998 31.0 227.051605 15.0 227.071396 999.0 228.074707 136.0 320.753387 14.0 370.810913 16.0 407.134796 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325484 PEPMASS=467.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 276.0997 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325484 SCANS=3945 95.048698 16.0 103.053802 63.0 119.048798 168.0 147.0439 509.0 163.039001 94.0 176.010803 12.0 191.034103 999.0 467.133789 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325485 PEPMASS=427.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of jaceidin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325485 SCANS=3946 112.9842 34.0 154.972595 11.0 178.997498 23.0 222.961197 12.0 258.016388 11.0 286.011292 53.0 301.035187 194.0 314.007202 31.0 329.030396 465.0 344.053711 857.0 359.077301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325486 PEPMASS=194.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325486 SCANS=3947 82.028297 24.0 94.028397 30.0 95.012398 60.0 95.048897 46.0 106.064796 11.0 107.036697 24.0 107.049004 32.0 108.044197 60.0 110.023399 54.0 122.059799 168.0 123.0438 17.0 135.031296 35.0 149.046906 22.0 150.054993 999.0 152.034302 21.0 194.044998 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325487 PEPMASS=771.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 580.1798 Da; putative annotation: N/A; putative formula: C41H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN24b:scan:5749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325487 SCANS=3948 55.0172 11.0 57.033001 63.0 59.012199 21.0 67.685204 18.0 71.012299 24.0 72.991501 12.0 83.0121 16.0 84.020103 32.0 85.027802 999.0 87.007103 14.0 103.002197 24.0 111.007202 12.0 129.017899 139.0 133.012405 14.0 134.035904 17.0 147.028503 145.0 151.002304 71.0 165.039001 17.0 173.007797 26.0 178.997604 54.0 191.000397 12.0 191.0186 544.0 193.049606 28.0 209.029404 530.0 223.044403 17.0 255.029007 17.0 271.024292 38.0 272.033112 10.0 299.018585 16.0 300.027313 627.0 301.035187 573.0 385.077911 42.0 463.087799 21.0 609.146179 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325488 PEPMASS=757.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 566.1276 Da; putative annotation: N/A; putative formula: C39H22N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl2:scan:5328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325488 SCANS=3949 57.033001 59.0 59.012199 18.0 71.012001 29.0 75.007202 10.0 83.012199 10.0 84.020103 34.0 85.027901 999.0 87.006897 14.0 101.022903 11.0 103.001801 22.0 111.007401 13.0 129.017899 149.0 133.012405 12.0 147.028397 142.0 173.008102 25.0 191.0186 600.0 193.049194 21.0 205.0345 19.0 209.029404 923.0 223.044998 103.0 385.077911 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325489 PEPMASS=497.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 302.0023 Da; putative annotation: N/A; putative formula: C12H15OPS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325489 SCANS=3950 59.012402 50.0 61.9869 22.0 71.012398 47.0 72.991699 13.0 75.007301 361.0 85.028099 20.0 87.007301 78.0 89.023201 17.0 92.179901 10.0 99.007401 63.0 100.6577 13.0 107.698402 10.0 118.649101 11.0 129.018097 216.0 129.026993 19.0 130.021393 14.0 159.028793 25.0 161.129105 13.0 165.039505 35.0 177.0392 32.0 195.050201 999.0 196.052795 58.0 196.668594 12.0 207.971893 12.0 256.839386 14.0 263.037811 27.0 280.028412 63.0 315.799988 12.0 395.080597 21.0 413.09079 406.0 414.097107 56.0 451.036194 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325490 PEPMASS=320.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 141.043 Da; putative annotation: N/A; putative formula: C6H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325490 SCANS=3951 50.137199 17.0 59.0126 533.0 70.280899 32.0 70.284203 24.0 71.012604 206.0 72.991898 30.0 78.235703 15.0 85.028297 68.0 87.7957 17.0 89.023201 135.0 89.216103 15.0 93.796303 14.0 96.044502 31.0 96.775803 14.0 96.781502 20.0 98.693901 16.0 101.023102 83.0 105.561302 16.0 106.448601 16.0 106.455902 17.0 113.0233 50.0 116.129898 16.0 119.033798 48.0 140.034103 310.0 150.439697 15.0 179.055496 24.0 180.578598 16.0 204.052994 36.0 320.100006 999.0 320.131989 63.0 320.167114 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325491 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 224.0897 Da; putative annotation: N/A; putative formula: C8H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325491 SCANS=3952 58.0047 34.0 59.0126 999.0 59.015598 42.0 63.131802 17.0 71.012604 533.0 71.325897 20.0 72.096603 18.0 72.991898 47.0 73.028397 36.0 74.023598 29.0 83.012604 21.0 84.044197 20.0 85.028297 92.0 87.007401 20.0 89.023201 447.0 95.012703 25.0 101.0177 26.0 101.0233 242.0 109.0392 24.0 113.023102 200.0 119.033501 230.0 127.050003 114.0 128.033905 65.0 129.018097 37.0 143.033798 61.0 145.060699 590.0 149.044205 33.0 151.059906 48.0 161.044601 62.0 179.055298 188.0 295.071014 35.0 296.085785 19.0 303.310089 26.0 313.079987 73.0 313.114014 447.0 313.240601 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325492 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 129.0162 Da; putative annotation: N/A; putative formula: C5H8NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325492 SCANS=3953 51.707001 17.0 64.459099 20.0 66.766197 24.0 78.957603 35.0 94.028702 578.0 99.912903 20.0 120.043999 93.0 122.023003 45.0 124.038803 29.0 136.039307 294.0 138.054794 999.0 138.065399 52.0 166.0495 63.0 168.065598 369.0 198.183502 20.0 223.108002 70.0 223.764297 23.0 241.411102 20.0 253.118896 36.0 297.108307 99.0 297.245392 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325493 PEPMASS=609.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 282.0944 Da; putative annotation: N/A; putative formula: C15H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:8218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325493 SCANS=3954 53.938801 57.0 54.225201 50.0 70.8946 58.0 73.1343 54.0 73.155098 68.0 81.743301 59.0 83.049599 99.0 98.417603 56.0 111.4412 68.0 117.330101 61.0 121.029297 148.0 123.9375 71.0 127.2379 74.0 167.285599 62.0 169.014297 277.0 184.670197 66.0 205.086899 420.0 300.999695 155.0 305.297211 69.0 327.123901 999.0 327.949493 72.0 328.126801 218.0 345.137909 74.0 361.763702 70.0 477.177002 126.0 495.275604 77.0 567.814575 83.0 571.058899 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325494 PEPMASS=663.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 322.2137 Da; putative annotation: N/A; putative formula: C19H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:12093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325494 SCANS=3955 57.033901 66.0 59.013199 437.0 59.220699 72.0 61.259102 76.0 61.589001 72.0 64.224197 81.0 68.280197 79.0 71.013298 375.0 80.891899 83.0 81.090302 74.0 82.7024 81.0 87.008499 235.0 89.0242 907.0 91.9132 241.0 94.495399 83.0 101.0242 275.0 107.649498 84.0 112.985802 138.0 113.0242 192.0 113.416496 84.0 119.034897 379.0 121.066101 98.0 128.324997 88.0 129.086594 89.0 135.195999 85.0 140.291901 99.0 149.335098 87.0 161.045502 104.0 164.3685 88.0 173.222107 96.0 179.055801 100.0 183.138901 205.0 231.583405 90.0 234.202499 91.0 239.332504 100.0 243.623703 94.0 293.195587 166.0 293.211487 999.0 294.21521 290.0 323.128815 147.0 324.1008 115.0 341.108185 252.0 350.80899 92.0 620.327576 115.0 632.421021 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325495 PEPMASS=831.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetoxy-6-p-hydroxybenzoyljaeschkeanadiol (delta mass: 416.2356 Da; putative annotation: N/A; putative formula: C21H32N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_RC8_01_8482:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325495 SCANS=3956 92.027802 13.0 93.035004 65.0 136.017197 77.0 137.024704 354.0 355.19339 117.0 415.213898 999.0 416.217712 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325496 PEPMASS=923.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169028-02_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo- (delta mass: 462.2288 Da; putative annotation: N/A; putative formula: C26H42O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8225:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325496 SCANS=3957 191.034698 183.0 206.058594 13.0 238.048203 35.0 311.129211 15.0 315.126495 13.0 329.139893 98.0 331.155792 21.0 385.165985 42.0 389.196686 39.0 403.178009 17.0 417.230408 17.0 443.20871 22.0 461.219208 999.0 462.222595 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325497 PEPMASS=425.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 276.1208 Da; putative annotation: N/A; putative formula: C12H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325497 SCANS=3958 50.942402 60.0 59.014 999.0 68.178596 64.0 71.013901 415.0 71.531403 62.0 83.014099 117.0 85.029297 91.0 89.024597 479.0 91.461098 514.0 93.034798 71.0 96.642601 69.0 101.024498 161.0 113.024597 116.0 119.034897 165.0 125.024498 108.0 131.035095 302.0 137.024902 98.0 149.045898 133.0 151.507004 77.0 164.314301 75.0 175.040405 137.0 178.406494 87.0 179.056702 120.0 191.056503 142.0 222.968002 101.0 385.179108 92.0 409.520691 81.0 419.609589 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325498 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 162.068 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325498 SCANS=3959 55.018799 43.0 57.034599 41.0 59.013901 865.0 68.995598 41.0 69.034698 32.0 71.013901 521.0 73.029503 125.0 78.9589 30.0 79.055099 37.0 83.014 52.0 83.158501 32.0 85.029503 225.0 87.009003 38.0 87.045097 110.0 89.019699 31.0 89.024399 226.0 91.460403 71.0 95.013901 81.0 96.969902 50.0 97.029503 37.0 98.037498 38.0 99.045799 30.0 101.024399 207.0 103.777603 31.0 108.2407 27.0 109.029404 32.0 109.065903 43.0 112.985703 39.0 113.0243 166.0 116.929001 64.0 119.035202 108.0 121.029701 209.0 123.008904 57.0 125.0242 53.0 135.081604 84.0 143.0354 53.0 145.051498 42.0 151.113007 38.0 153.092194 999.0 161.045395 48.0 163.061096 290.0 167.108002 255.0 179.056396 121.0 179.071304 55.0 195.102905 392.0 197.082397 85.0 250.123306 31.0 325.11441 248.0 385.114807 36.0 505.191895 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325499 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Gibberellic acid - 40.0 eV (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_2_neg:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325499 SCANS=3960 71.050301 114.0 73.029404 19.0 78.9589 22.0 83.0504 94.0 105.070801 13.0 128.063599 14.0 143.0867 999.0 161.097702 16.0 186.939194 13.0 193.102493 20.0 197.133698 11.0 201.128799 10.0 205.102402 40.0 209.097504 19.0 219.117996 34.0 221.133896 216.0 227.108002 93.0 237.129898 11.0 239.144501 215.0 253.123199 15.0 257.154907 20.0 271.098999 14.0 283.134308 19.0 301.144897 24.0 345.134613 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325500 PEPMASS=359.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 180.0614 Da; putative annotation: N/A; putative formula: C10H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325500 SCANS=3961 55.02 14.0 59.0145 999.0 67.033302 45.0 71.014 325.0 85.032204 17.0 89.024002 735.0 93.046501 89.0 101.025101 46.0 111.022598 77.0 112.049896 155.0 113.025803 78.0 113.036301 176.0 116.0718 59.0 119.050903 80.0 125.034203 154.0 130.091797 21.0 146.066803 67.0 161.052307 128.0 179.056107 307.0 193.074097 891.0 201.023804 130.0 205.078598 53.0 216.999802 108.0 219.075897 163.0 279.116699 31.0 299.114105 349.0 323.115204 132.0 359.155487 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325501 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 117.0795 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325501 SCANS=3962 81.775002 11.0 82.031998 196.0 84.009598 32.0 84.047798 29.0 96.047203 16.0 100.077499 44.0 109.042603 32.0 110.027702 38.0 111.033798 100.0 112.042099 292.0 112.077103 25.0 114.056198 12.0 116.072601 206.0 125.0756 12.0 127.053703 26.0 127.089401 447.0 128.036301 10.0 128.109299 14.0 130.087906 37.0 135.043701 11.0 140.111404 60.0 153.104507 56.0 154.076996 87.0 155.083603 103.0 155.121201 77.0 165.106293 20.0 166.088593 13.0 167.080994 12.0 181.0634 15.0 181.098495 50.0 181.140305 11.0 182.537994 16.0 183.115997 999.0 209.100006 14.0 226.379501 24.0 227.106796 558.0 227.138 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325502 PEPMASS=712.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 533.4803 Da; putative annotation: N/A; putative formula: C34H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:8185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325502 SCANS=3963 57.0331 44.0 59.012501 999.0 59.014999 26.0 64.009102 28.0 65.922997 31.0 65.926399 25.0 66.193604 30.0 70.7239 55.0 70.726997 34.0 71.012497 495.0 72.991699 59.0 78.957802 48.0 85.028297 81.0 89.023102 360.0 95.013 37.0 101.023201 244.0 113.022903 142.0 116.605904 27.0 119.033699 191.0 136.087204 31.0 143.033798 53.0 149.5634 30.0 152.799301 31.0 179.055099 57.0 207.259094 32.0 211.205902 83.0 245.695999 39.0 277.946991 35.0 282.24411 38.0 532.473389 409.0 550.485291 158.0 712.535889 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325503 PEPMASS=627.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydroplumericinic acid (delta mass: 350.1603 Da; putative annotation: N/A; putative formula: C17H18N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8323:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325503 SCANS=3964 143.086105 50.0 146.037399 23.0 159.079803 19.0 160.052902 17.0 161.096603 94.0 171.081299 94.0 187.076599 73.0 189.091995 664.0 205.087601 10.0 215.070801 33.0 233.082001 205.0 277.071808 999.0 278.075989 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325504 PEPMASS=613.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 307.1783 Da; putative annotation: N/A; putative formula: C17H25NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325504 SCANS=3965 126.091103 20.0 130.086105 51.0 147.080399 18.0 149.095993 801.0 163.111801 24.0 177.091202 24.0 262.181213 85.0 306.171112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325505 PEPMASS=777.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 450.2829 Da; putative annotation: N/A; putative formula: C22H42O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325505 SCANS=3966 51.893101 17.0 53.874599 20.0 54.071499 14.0 57.315498 19.0 59.013199 22.0 64.930702 17.0 64.964897 20.0 68.883202 18.0 71.852097 18.0 75.780998 21.0 78.522102 21.0 79.610703 19.0 82.538002 19.0 83.049797 172.0 104.977097 18.0 109.029404 37.0 121.029404 226.0 122.0327 30.0 122.4067 20.0 124.622299 19.0 147.045395 47.0 158.679001 22.0 162.338699 21.0 165.724396 20.0 168.737198 21.0 169.013596 22.0 179.070999 70.0 205.086899 707.0 205.096298 44.0 206.090393 57.0 287.223297 29.0 327.123688 999.0 328.127106 182.0 622.302612 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325506 PEPMASS=741.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 430.1828 Da; putative annotation: N/A; putative formula: C25H26N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325506 SCANS=3967 51.4874 58.0 59.013199 547.0 63.789299 62.0 69.093697 58.0 71.013397 70.0 75.619102 73.0 80.826698 61.0 81.968803 68.0 83.049797 146.0 83.801697 63.0 87.0084 142.0 89.172997 65.0 89.426399 66.0 89.772202 68.0 91.9132 143.0 101.8293 63.0 112.985703 174.0 121.029602 133.0 131.7603 81.0 154.937103 71.0 165.621902 64.0 187.113007 268.0 189.091995 216.0 190.970001 84.0 197.3573 73.0 205.086899 301.0 205.123398 100.0 207.753998 71.0 213.166 82.0 223.133804 999.0 224.137695 126.0 249.113007 79.0 267.12381 223.0 289.591187 75.0 301.422089 70.0 301.879791 73.0 304.256287 74.0 311.12851 568.0 331.7742 70.0 350.304993 82.0 369.134399 73.0 369.155914 254.0 510.296295 80.0 530.552979 84.0 561.222717 81.0 564.700073 80.0 644.862 74.0 660.242371 71.0 662.581421 77.0 734.096375 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325507 PEPMASS=567.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 355.127 Da; putative annotation: N/A; putative formula: C19H22N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325507 SCANS=3968 79.957703 66.0 80.965599 79.0 132.046204 36.0 212.003693 999.0 331.954987 16.0 446.997009 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325508 PEPMASS=558.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 383.1739 Da; putative annotation: N/A; putative formula: C14H31N3O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_79NEG:scan:5415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325508 SCANS=3969 71.013901 16.0 72.993202 14.0 73.029701 16.0 85.0299 316.0 95.014297 135.0 98.0252 147.0 99.009102 57.0 101.024696 19.0 103.004204 13.0 113.024902 999.0 114.056503 13.0 115.003998 10.0 131.035599 25.0 133.014801 18.0 167.087494 52.0 175.025803 418.0 184.877396 12.0 193.036697 47.0 198.893402 59.0 216.904007 13.0 221.135193 14.0 265.125305 72.0 282.152008 74.0 364.158813 25.0 367.161499 13.0 377.96579 53.0 382.168488 188.0 557.465088 10.0 558.201111 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325509 PEPMASS=373.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run60:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325509 SCANS=3970 152.011505 93.0 165.019302 12.0 180.042892 14.0 202.078796 24.0 253.050797 20.0 268.074097 34.0 283.097595 33.0 286.084686 23.0 301.108002 999.0 301.124786 13.0 301.139191 10.0 355.118713 27.0 373.093201 76.0 373.129089 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325510 PEPMASS=673.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine - 40.0 eV (delta mass: 521.1821 Da; putative annotation: N/A; putative formula: C29H27N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325510 SCANS=3971 50.624001 16.0 59.0131 118.0 61.818802 16.0 61.987499 127.0 63.4459 14.0 68.994904 73.0 71.013 25.0 73.029099 25.0 84.862503 17.0 85.028801 23.0 87.019096 19.0 94.065697 24.0 99.0448 36.0 99.995903 19.0 100.134499 19.0 100.9608 31.0 107.037804 79.0 112.986 292.0 121.029297 76.0 122.061401 666.0 127.001602 130.0 134.0616 70.0 145.937607 18.0 150.054504 31.0 152.072601 999.0 152.085098 23.0 241.258301 19.0 277.099091 21.0 372.139801 21.0 386.149109 41.0 402.1474 22.0 404.159088 21.0 406.178192 25.0 432.153595 249.0 444.15799 99.0 464.184387 30.0 475.2005 22.0 491.992889 24.0 569.240295 29.0 597.233887 416.0 629.256226 86.0 641.222717 144.0 643.492676 23.0 673.254883 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325511 PEPMASS=468.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_3:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325511 SCANS=3972 58.028198 12.0 70.522697 32.0 74.023201 67.0 86.023598 31.0 99.054604 19.0 113.034897 11.0 116.965698 12.0 125.034798 12.0 127.0494 16.0 128.034393 300.0 143.044601 419.0 145.059906 15.0 146.044403 50.0 153.065903 27.0 160.005905 233.0 166.098694 21.0 167.044907 18.0 170.045898 40.0 171.040802 21.0 177.033005 103.0 179.0448 116.0 184.1082 14.0 185.057205 29.0 195.076599 13.0 197.056305 51.0 200.057007 103.0 210.086304 152.0 228.098694 22.0 242.077606 20.0 252.099197 17.0 254.077698 315.0 255.082993 19.0 269.077301 11.0 270.110107 29.0 272.087494 453.0 273.090393 33.0 282.108398 32.0 288.066193 125.0 296.090302 23.0 300.122711 11.0 306.078491 999.0 307.081696 68.0 316.09491 11.0 326.096893 34.0 344.108398 57.0 348.090088 44.0 354.130402 11.0 360.082886 17.0 378.100494 174.0 468.133209 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325512 PEPMASS=269.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUTAMINE (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325512 SCANS=3973 58.0289 115.0 58.029099 159.0 58.029301 134.0 74.023598 129.0 74.023903 214.0 74.0242 245.0 74.024498 171.0 82.029198 139.0 82.029602 135.0 84.044098 117.0 84.044502 270.0 84.0448 436.0 84.045197 458.0 84.045601 303.0 84.045898 152.0 101.070999 207.0 101.071503 345.0 101.071999 410.0 101.072502 296.0 101.072998 164.0 107.024902 169.0 107.025398 164.0 109.039597 129.0 109.0401 236.0 109.040703 329.0 109.041199 279.0 109.041702 167.0 125.0355 130.0 125.036201 125.0 127.049797 338.0 127.0504 668.0 127.051102 999.0 127.051804 935.0 127.052498 583.0 127.0532 258.0 128.033997 223.0 128.034698 388.0 128.0354 512.0 128.036102 405.0 128.036804 237.0 140.106598 283.0 140.107407 484.0 140.1082 624.0 140.108994 480.0 140.109802 279.0 145.060303 280.0 145.061203 472.0 145.061996 579.0 145.062805 429.0 145.063599 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325513 PEPMASS=474.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B7:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325513 SCANS=3974 55.505798 14.0 58.029598 120.0 64.667198 14.0 71.0392 24.0 71.340599 14.0 74.024696 211.0 82.0299 26.0 86.024597 77.0 86.060997 16.0 87.056297 30.0 90.0019 17.0 93.430801 13.0 97.040604 14.0 99.056297 169.0 101.071999 18.0 102.056099 18.0 102.868797 13.0 111.539398 16.0 112.0401 15.0 123.056503 20.0 128.0354 519.0 135.056396 27.0 141.066406 36.0 143.046204 750.0 145.061996 19.0 146.046097 79.0 153.066803 30.0 160.007507 224.0 167.045197 55.0 167.082596 26.0 177.033707 36.0 179.046402 168.0 208.5578 16.0 210.088394 136.0 237.179001 19.0 245.131607 17.0 254.078293 219.0 272.088409 358.0 288.065704 138.0 306.076813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325514 PEPMASS=349.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 170.094 Da; putative annotation: N/A; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325514 SCANS=3975 54.2537 13.0 56.404301 12.0 58.0047 16.0 59.012501 908.0 59.015499 16.0 60.764301 12.0 67.540398 12.0 69.444298 66.0 71.012497 366.0 72.991699 28.0 73.028099 15.0 83.012398 18.0 85.028297 89.0 87.0075 19.0 89.023102 208.0 95.012398 39.0 95.085197 42.0 96.776703 15.0 96.781799 20.0 101.023003 204.0 113.023003 109.0 116.091797 13.0 119.033401 135.0 131.033707 19.0 135.007004 13.0 163.457001 13.0 169.085693 322.0 181.900604 13.0 184.083405 11.0 187.096497 35.0 209.3918 13.0 265.298798 12.0 292.65979 13.0 349.057892 18.0 349.149994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325515 PEPMASS=662.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.0488 Da; putative annotation: N/A; putative formula: C6H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325515 SCANS=3976 62.963902 14.0 78.959 999.0 96.969498 153.0 134.047195 270.0 146.985199 17.0 158.925293 463.0 174.980103 73.0 176.935806 18.0 192.990707 30.0 211.001297 42.0 272.957001 289.0 303.288208 19.0 328.045197 174.0 346.055695 104.0 408.011505 125.0 426.022095 93.0 540.053894 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325516 PEPMASS=319.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trinexapac-ethyl (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325516 SCANS=3977 55.512501 14.0 57.0341 15.0 57.9888 14.0 60.202702 15.0 61.609402 14.0 73.524101 15.0 73.546799 17.0 79.965302 15.0 80.028603 17.0 83.050003 22.0 87.453201 13.0 95.013702 26.0 96.749802 15.0 109.029503 30.0 111.491096 14.0 124.379501 16.0 125.060799 18.0 133.065704 201.0 135.044907 24.0 135.081406 45.0 137.060699 261.0 141.055298 18.0 153.222198 15.0 159.045395 19.0 159.052902 14.0 161.060699 122.0 163.0401 29.0 177.055603 173.0 179.071198 62.0 183.066101 45.0 193.905396 14.0 205.050705 101.0 207.102402 31.0 209.014999 54.0 219.358398 16.0 223.059799 26.0 228.920898 14.0 239.205002 14.0 251.092407 999.0 294.645111 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325517 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325517 SCANS=3978 52.274399 20.0 53.002602 19.0 55.018101 176.0 57.033798 198.0 57.036201 23.0 58.0051 33.0 59.013 967.0 61.9874 24.0 67.017998 42.0 68.997597 46.0 71.013199 940.0 71.017197 30.0 72.016502 25.0 72.9925 416.0 73.028702 42.0 75.008102 332.0 79.957001 24.0 82.201698 21.0 83.013199 34.0 84.021103 40.0 85.028999 999.0 85.034203 33.0 87.008301 279.0 89.024002 105.0 91.2575 21.0 92.083199 52.0 95.013702 197.0 96.959602 24.0 99.008499 296.0 101.024002 23.0 103.003601 52.0 108.044998 27.0 113.024399 989.0 115.0037 94.0 115.484802 21.0 117.019302 113.0 129.019302 47.0 133.013794 25.0 139.076401 900.0 140.079803 100.0 140.122696 21.0 141.461304 22.0 171.887497 19.0 175.025208 42.0 182.438507 19.0 185.100296 306.0 209.730698 23.0 222.990005 21.0 226.651199 23.0 315.181396 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325518 PEPMASS=631.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 456.1644 Da; putative annotation: N/A; putative formula: C17H29N8OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325518 SCANS=3979 57.0336 105.0 59.013 272.0 71.0131 493.0 72.9925 268.0 74.023903 31.0 75.008003 127.0 79.956802 264.0 80.964699 30.0 83.012802 27.0 85.028999 796.0 87.008102 82.0 89.023804 148.0 92.081497 122.0 92.087097 35.0 95.013397 199.0 96.959801 413.0 99.008598 125.0 101.024101 70.0 103.003502 23.0 107.050102 478.0 113.024399 999.0 114.027603 67.0 115.003304 89.0 123.044197 22.0 133.014206 108.0 148.053101 175.0 149.060104 83.0 151.039993 711.0 152.043503 24.0 157.957001 20.0 163.076508 96.0 165.054199 24.0 175.024506 212.0 187.007294 31.0 193.034607 41.0 207.061798 22.0 229.017899 38.0 243.033401 95.0 244.037094 33.0 245.048599 61.0 279.123901 87.0 315.33139 21.0 345.155212 39.0 357.099304 22.0 361.070099 26.0 383.153595 144.0 425.179993 38.0 455.155792 323.0 456.15921 42.0 631.189514 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325519 PEPMASS=521.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine diphosphate - 30.0 eV (delta mass: 79.9681 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person28_RBC_youth_NEG:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325519 SCANS=3980 158.921997 28.0 158.923599 53.0 158.925095 69.0 158.926605 62.0 158.928101 39.0 158.929596 15.0 174.978806 15.0 174.980606 16.0 174.9823 12.0 176.932007 25.0 176.933701 46.0 176.935501 58.0 176.937302 51.0 176.939102 31.0 176.940903 11.0 230.002197 10.0 230.004807 19.0 230.007507 24.0 230.010101 22.0 230.012695 13.0 238.889999 11.0 272.946991 34.0 272.950409 82.0 272.953796 126.0 272.957214 136.0 272.960602 104.0 272.963989 52.0 272.967407 14.0 326.026794 12.0 326.031311 11.0 370.930115 12.0 370.935486 13.0 423.984314 117.0 423.990906 403.0 423.997498 774.0 424.004089 999.0 424.010712 910.0 424.017303 574.0 424.023895 224.0 424.030487 33.0 424.989197 13.0 424.995911 34.0 425.002502 52.0 425.009094 56.0 425.015686 42.0 425.0224 20.0 442.008209 11.0 442.015198 13.0 442.022186 11.0 521.982727 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325520 PEPMASS=385.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307086 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 162.0512 Da; putative annotation: N/A; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325520 SCANS=3981 61.5751 38.0 67.007599 38.0 88.590599 29.0 96.457603 25.0 98.603104 27.0 99.632004 24.0 109.028503 45.0 112.048599 28.0 133.014603 36.0 134.023193 39.0 145.021805 29.0 147.227798 24.0 148.981995 52.0 149.030502 81.0 149.383698 29.0 151.997803 32.0 153.046997 32.0 153.939407 28.0 159.267395 63.0 163.036606 102.0 163.401794 35.0 164.048904 525.0 165.049301 70.0 170.700897 39.0 177.106003 25.0 179.068802 71.0 181.048904 27.0 187.110703 34.0 192.098602 28.0 193.007004 66.0 194.054001 28.0 196.042099 24.0 201.0784 38.0 207.220306 39.0 208.034698 999.0 208.134293 44.0 209.047394 29.0 211.055206 82.0 217.091599 65.0 221.045502 27.0 223.063202 838.0 224.060593 80.0 230.013107 31.0 233.096405 23.0 243.094498 47.0 248.096405 22.0 261.243103 31.0 322.942688 23.0 339.172699 40.0 341.05899 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325521 PEPMASS=270.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:6-2:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325521 SCANS=3982 59.010601 13.0 59.013901 356.0 74.024902 46.0 79.957497 11.0 88.040298 22.0 116.050797 122.0 128.0103 26.0 142.066193 92.0 144.081894 45.0 158.060898 11.0 188.071899 999.0 210.053894 782.0 210.930405 13.0 270.07489 59.0 270.124786 64.0 270.213593 26.0 270.252411 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325522 PEPMASS=891.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 388.1229 Da; putative annotation: N/A; putative formula: C14H20N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325522 SCANS=3983 89.023003 88.0 89.023804 139.0 89.024597 146.0 89.025398 97.0 89.026199 49.0 101.022797 64.0 101.023804 99.0 101.024696 99.0 101.025703 64.0 113.024101 42.0 119.034798 54.0 143.034805 53.0 143.036407 42.0 161.043106 75.0 161.044998 104.0 161.046997 88.0 161.048904 53.0 179.048904 90.0 179.051102 287.0 179.053406 510.0 179.055695 694.0 179.057999 572.0 179.060196 342.0 179.0625 129.0 221.060501 62.0 221.063705 106.0 221.066803 132.0 221.069901 98.0 221.072998 56.0 323.091705 45.0 323.097198 63.0 323.102692 54.0 341.094299 57.0 341.100311 113.0 341.106201 169.0 341.112213 159.0 341.118195 100.0 341.124115 46.0 503.123901 84.0 503.134613 297.0 503.145294 625.0 503.156006 978.0 503.166687 999.0 503.177399 653.0 503.18811 323.0 503.198792 94.0 504.1539 70.0 504.164703 97.0 504.175415 81.0 504.186096 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325523 PEPMASS=619.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamyltyrosine (delta mass: 310.1168 Da; putative annotation: N/A; putative formula: C14H18N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325523 SCANS=3984 65.5849 11.0 83.802902 12.0 88.486099 12.0 105.257698 12.0 107.444504 12.0 113.807198 13.0 119.0494 30.0 123.055099 12.0 127.0504 138.0 128.034393 999.0 128.050293 17.0 141.065598 14.0 163.039505 36.0 167.045593 122.0 171.076797 13.0 180.065903 433.0 185.055893 17.0 220.116196 24.0 220.141495 39.0 247.108795 52.0 291.099213 209.0 309.109314 162.0 315.284698 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325524 PEPMASS=260.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 116.0111 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5H:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325524 SCANS=3985 56.3395 37.0 61.0592 34.0 64.586403 44.0 72.438103 40.0 73.7453 34.0 85.621101 34.0 116.0504 339.0 144.038895 61.0 144.045197 999.0 160.040298 201.0 173.458603 186.0 188.034805 151.0 188.070908 110.0 199.4664 38.0 204.103897 36.0 216.066101 154.0 232.060593 50.0 260.055603 131.0 260.091614 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325525 PEPMASS=615.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU075653 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 308.0821 Da; putative annotation: N/A; putative formula: C16H21PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_507:scan:8086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325525 SCANS=3986 107.037697 23.0 115.055397 29.0 133.016998 10.0 134.024704 25.0 137.035706 390.0 138.019806 38.0 143.050293 999.0 163.014801 35.0 168.045593 49.0 233.061401 16.0 248.071899 30.0 249.078995 27.0 260.072601 26.0 261.07901 12.0 264.066589 13.0 276.066711 20.0 289.062103 14.0 293.069794 110.0 307.072693 962.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325526 PEPMASS=637.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 466.1681 Da; putative annotation: N/A; putative formula: C32H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325526 SCANS=3987 59.013199 11.0 65.039001 22.0 69.033997 27.0 71.013397 49.0 81.034203 59.0 83.049896 20.0 85.028999 35.0 87.008499 55.0 97.029404 15.0 99.045097 27.0 101.024803 16.0 108.021797 23.0 109.029503 505.0 111.009102 13.0 125.024399 141.0 127.0401 735.0 143.034897 104.0 153.019302 160.0 171.029907 999.0 189.040497 697.0 577.213013 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325527 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 136.4443 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S027:scan:9421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325527 SCANS=3988 108.018402 65.0 109.026497 65.0 137.027496 111.0 138.032104 912.0 138.041794 112.0 139.0392 63.0 151.031204 103.0 153.055695 435.0 161.060394 79.0 162.027405 186.0 182.024796 84.0 198.057205 189.0 198.070801 59.0 199.057297 88.0 213.0793 999.0 213.092896 62.0 214.0811 243.0 241.055893 65.0 265.086212 68.0 283.067108 732.0 283.133087 278.0 284.127594 105.0 287.143311 106.0 289.082214 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325528 PEPMASS=704.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 525.4416 Da; putative annotation: N/A; putative formula: C25H55N11O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325528 SCANS=3989 59.009602 50.0 59.012402 829.0 61.353199 50.0 61.986698 81.0 71.012299 542.0 74.147102 48.0 85.027901 83.0 89.022903 999.0 101.023003 494.0 103.110603 62.0 112.9841 204.0 113.023102 327.0 119.033798 426.0 131.033707 62.0 143.033401 67.0 159.752304 70.0 179.055298 201.0 294.440491 58.0 327.881805 58.0 337.347412 227.0 383.3508 91.0 424.377991 91.0 438.395111 478.0 524.432922 84.0 704.499329 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325529 PEPMASS=477.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 136.0333 Da; putative annotation: N/A; putative formula: C3H10N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325529 SCANS=3990 75.014 39.0 89.025398 54.0 113.026703 16.0 119.034798 30.0 134.018906 26.0 135.018005 18.0 135.030899 335.0 161.043701 28.0 162.044006 13.0 179.052994 200.0 195.028702 21.0 243.034393 23.0 295.1008 78.0 295.112213 17.0 297.139313 34.0 303.056213 17.0 338.984711 46.0 340.039398 70.0 341.109985 999.0 342.112488 139.0 477.038696 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325530 PEPMASS=300.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 121.0636 Da; putative annotation: N/A; putative formula: C6H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325530 SCANS=3991 56.8829 15.0 58.005501 124.0 59.013199 539.0 59.041199 15.0 65.256401 19.0 71.013397 870.0 72.179497 16.0 72.992699 175.0 82.112801 16.0 82.4646 16.0 83.013802 19.0 85.029297 187.0 87.008499 65.0 87.389 17.0 89.0242 999.0 95.013603 69.0 101.024399 384.0 108.056801 108.0 113.024597 325.0 119.035004 396.0 122.072701 21.0 131.035507 40.0 132.056793 95.0 138.067398 317.0 143.034805 78.0 149.045502 45.0 161.045502 114.0 162.0672 97.0 176.035294 91.0 179.056 357.0 180.077606 38.0 220.025299 67.0 227.410004 18.0 285.035614 51.0 300.059387 61.0 300.120514 127.0 300.150208 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325531 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:5256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325531 SCANS=3992 57.033901 16.0 59.013199 27.0 71.013397 122.0 73.028999 45.0 85.029198 176.0 87.008499 999.0 95.013802 38.0 103.0401 170.0 113.024498 68.0 115.0037 130.0 125.024498 11.0 129.019302 21.0 157.014404 117.0 175.024796 549.0 303.07251 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325532 PEPMASS=224.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D1_151:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325532 SCANS=3993 55.018002 14.0 71.0494 175.0 72.044701 82.0 74.060402 67.0 99.0448 34.0 102.055702 155.0 126.092102 14.0 129.055496 14.0 156.102905 11.0 204.109299 19.0 204.123795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325533 PEPMASS=411.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 67.9894 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:5325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325533 SCANS=3994 165.092499 26.0 177.093002 60.0 178.100296 11.0 190.101196 11.0 206.899002 94.0 274.884613 23.0 297.186401 21.0 299.203308 147.0 309.188293 16.0 325.182098 109.0 343.192902 999.0 353.176392 30.0 411.257599 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325534 PEPMASS=290.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 155.0555 Da; putative annotation: N/A; putative formula: C3H5N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325534 SCANS=3995 59.013199 18.0 71.013199 11.0 72.992699 61.0 75.008301 466.0 89.024101 79.0 112.040604 11.0 117.018997 35.0 132.066696 17.0 135.029907 999.0 157.0121 11.0 175.022293 11.0 208.098297 43.0 290.085693 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325535 PEPMASS=465.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 208.0767 Da; putative annotation: N/A; putative formula: C10H13N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22MINUS_NEG:scan:6268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325535 SCANS=3996 81.034599 62.0 83.050201 999.0 96.960098 67.0 127.040199 95.0 145.050903 28.0 207.069794 125.0 257.175995 296.0 465.253113 131.0 465.336395 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325536 PEPMASS=604.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 425.3295 Da; putative annotation: N/A; putative formula: C28H43NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325536 SCANS=3997 59.013901 928.0 71.013802 529.0 73.029701 32.0 78.959099 78.0 89.024399 804.0 100.608803 27.0 101.024399 416.0 113.024399 276.0 119.035004 398.0 122.059998 26.0 123.735703 26.0 124.390404 27.0 140.011795 63.0 152.996307 139.0 157.087097 67.0 157.102493 31.0 161.045502 32.0 174.919601 25.0 179.056396 94.0 188.866394 28.0 212.144394 33.0 253.2173 239.0 255.233398 253.0 267.196411 115.0 286.515594 26.0 290.339905 33.0 349.106995 27.0 362.285492 65.0 364.302399 61.0 380.331909 141.0 416.534302 28.0 424.247803 26.0 424.321808 999.0 424.396698 37.0 544.135986 27.0 604.247925 167.0 604.364929 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325537 PEPMASS=766.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 587.5286 Da; putative annotation: N/A; putative formula: C39H65N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325537 SCANS=3998 57.976398 97.0 59.013901 999.0 71.013901 540.0 81.788399 79.0 82.428001 75.0 85.029198 94.0 85.677498 90.0 89.0243 864.0 96.960098 164.0 101.024498 422.0 102.216202 75.0 113.024597 291.0 119.034798 435.0 152.997101 128.0 216.089798 81.0 221.177002 82.0 253.2173 139.0 281.286713 208.0 352.321991 159.0 586.523987 573.0 597.308289 86.0 604.537476 395.0 766.594482 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325538 PEPMASS=524.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Diprotin B (delta mass: 198.1011 Da; putative annotation: N/A; putative formula: C9H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:28:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325538 SCANS=3999 115.0868 26.0 130.086594 249.0 141.103195 27.0 167.081894 10.0 167.1185 18.0 183.149796 283.0 195.113297 38.0 211.144806 14.0 227.139893 76.0 282.21991 49.0 326.208801 999.0 524.331787 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325539 PEPMASS=565.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 224.0261 Da; putative annotation: N/A; putative formula: C9H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_2:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325539 SCANS=4000 59.0144 37.0 89.0261 29.0 113.026299 10.0 119.033501 10.0 141.016998 420.0 154.996399 12.0 161.045395 34.0 176.977097 21.0 179.055603 64.0 223.023102 182.0 341.110596 999.0 363.091492 24.0 363.105988 12.0 423.115295 171.0 445.094299 138.0 505.117798 376.0 505.147491 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325540 PEPMASS=501.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 308.1114 Da; putative annotation: N/A; putative formula: C13H24O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325540 SCANS=4001 57.034199 24.0 57.0961 19.0 59.013302 480.0 68.545601 19.0 71.013298 215.0 72.992599 334.0 73.028999 144.0 75.008499 28.0 78.595001 17.0 82.715599 20.0 83.0131 21.0 85.0289 204.0 87.008202 42.0 88.583 23.0 89.023903 137.0 95.013298 57.0 97.798599 19.0 99.008598 40.0 101.023804 169.0 103.003304 77.0 103.040001 23.0 111.064102 19.0 113.023804 548.0 127.039398 49.0 129.019104 31.0 131.0345 174.0 133.013901 51.0 146.446304 31.0 146.456207 34.0 146.477997 38.0 146.4879 34.0 157.013794 38.0 163.024399 36.0 175.024704 52.0 193.035202 999.0 224.851807 19.0 272.072388 22.0 391.174408 25.0 457.444397 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325541 PEPMASS=339.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.036 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_15:scan:4222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325541 SCANS=4002 59.012299 862.0 64.503799 35.0 71.012299 559.0 75.007202 75.0 83.012199 36.0 87.006798 44.0 89.022797 999.0 101.022697 531.0 113.022903 320.0 119.033203 376.0 125.145599 40.0 143.033295 53.0 143.870499 36.0 156.242996 37.0 161.043701 134.0 179.054398 401.0 199.637405 141.0 299.266815 41.0 339.09021 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325542 PEPMASS=384.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 191.1396 Da; putative annotation: N/A; putative formula: C6H17N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325542 SCANS=4003 50.510799 22.0 59.0135 340.0 59.826401 25.0 60.0168 28.0 63.054199 25.0 64.616096 23.0 71.013702 203.0 72.992996 552.0 73.029099 91.0 73.996201 68.0 75.0084 114.0 76.045097 29.0 76.215202 29.0 85.029503 228.0 87.008301 40.0 89.0243 264.0 90.027603 84.0 93.749199 24.0 95.013802 41.0 96.9599 55.0 99.008598 65.0 101.024399 190.0 102.027603 33.0 103.003601 382.0 104.007004 102.0 113.0243 755.0 114.027603 258.0 115.003601 30.0 119.0867 42.0 128.138199 26.0 129.019302 104.0 131.034607 182.0 132.038803 64.0 133.014099 93.0 138.100998 32.0 157.014404 99.0 163.025208 60.0 163.112305 35.0 173.023804 37.0 175.024597 128.0 176.028 77.0 182.776596 27.0 193.035202 999.0 194.038605 588.0 208.105301 32.0 274.944611 26.0 304.120911 76.0 354.147797 40.0 384.072693 33.0 384.168701 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325543 PEPMASS=775.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 596.2269 Da; putative annotation: N/A; putative formula: C43H33OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325543 SCANS=4004 58.004799 41.0 59.012501 391.0 67.687103 178.0 68.099098 38.0 70.1922 40.0 71.012497 424.0 72.991699 52.0 87.007202 62.0 89.017799 50.0 89.023003 733.0 101.023003 285.0 113.023201 313.0 119.033501 340.0 131.033401 69.0 132.450897 40.0 143.033905 75.0 161.022995 48.0 161.044205 76.0 162.030594 201.0 164.916702 42.0 165.054398 91.0 177.054703 999.0 179.055298 385.0 181.049393 139.0 193.051697 42.0 195.065796 144.0 199.810104 36.0 205.049805 82.0 223.060394 160.0 260.183685 41.0 265.071808 124.0 385.114197 91.0 417.157501 93.0 577.207397 80.0 613.226624 50.0 745.391418 48.0 775.280518 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325544 PEPMASS=547.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.1319 Da; putative annotation: N/A; putative formula: C14H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325544 SCANS=4005 54.187901 199.0 59.012901 838.0 65.753403 210.0 70.652 227.0 71.012901 653.0 89.023598 999.0 101.023697 457.0 113.023804 424.0 119.033401 311.0 122.578499 220.0 128.034195 635.0 132.473099 221.0 161.044296 408.0 179.056503 296.0 220.687103 233.0 221.477905 247.0 369.142212 421.0 405.979187 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325545 PEPMASS=543.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.261 Da; putative annotation: N/A; putative formula: C22H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:12477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325545 SCANS=4006 50.4744 119.0 52.9408 123.0 53.8834 109.0 54.5947 119.0 56.193001 129.0 59.0131 639.0 61.9879 144.0 63.9175 148.0 71.013298 653.0 76.300301 132.0 89.023903 999.0 101.0243 240.0 111.550598 166.0 112.985603 198.0 113.024597 460.0 115.355003 165.0 119.035004 405.0 123.658501 135.0 125.866096 128.0 128.333801 123.0 160.511002 139.0 160.886597 135.0 161.045303 197.0 167.4496 159.0 179.056793 482.0 179.627502 151.0 183.139404 186.0 198.490005 133.0 235.560593 141.0 235.805801 174.0 238.911194 153.0 246.707001 147.0 259.153015 186.0 293.213013 258.0 315.255798 306.0 359.746307 147.0 448.873688 154.0 461.292511 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325546 PEPMASS=249.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE30 (delta mass: 59.0446 Da; putative annotation: N/A; putative formula: CH5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:3559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325546 SCANS=4007 116.054298 200.0 131.042694 283.0 144.052307 999.0 146.068405 150.0 190.054001 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325547 PEPMASS=372.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Lys (delta mass: 97.9758 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325547 SCANS=4008 78.959099 88.0 96.969398 78.0 128.035904 72.0 145.097397 667.0 156.112396 60.0 184.105499 32.0 186.157898 33.0 192.025208 55.0 194.131805 22.0 196.109497 45.0 212.140106 267.0 222.124695 36.0 230.149796 24.0 256.128601 640.0 274.140106 999.0 372.109192 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325548 PEPMASS=191.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325548 SCANS=4009 57.033501 21.0 59.012798 999.0 59.0154 21.0 71.012703 27.0 72.991898 11.0 73.028503 13.0 80.964302 15.0 83.012802 66.0 85.028503 108.0 87.007698 140.0 89.023399 43.0 99.007797 44.0 101.0233 18.0 102.947701 34.0 111.007698 479.0 112.011002 14.0 113.0233 17.0 129.018402 48.0 129.054504 13.0 131.033997 157.0 146.937393 12.0 146.958603 10.0 147.956604 14.0 149.044907 12.0 173.008102 27.0 191.001205 15.0 191.018997 132.0 191.055603 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325549 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 250.1201 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325549 SCANS=4010 58.004601 19.0 59.009399 34.0 59.012501 999.0 61.479698 20.0 69.634201 72.0 69.638199 37.0 70.2304 16.0 71.012497 473.0 71.016296 14.0 72.991699 24.0 73.286903 16.0 83.012199 19.0 85.028099 80.0 87.007401 22.0 89.023102 320.0 95.012497 38.0 96.777901 29.0 99.0439 51.0 101.023003 240.0 113.022797 136.0 115.983902 17.0 119.033501 160.0 140.6306 19.0 143.033203 42.0 161.132401 193.0 179.054398 31.0 205.122406 601.0 223.132706 23.0 249.112701 647.0 267.12439 29.0 369.157898 18.0 411.070892 23.0 429.080292 57.0 429.174713 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325550 PEPMASS=453.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 176.0485 Da; putative annotation: N/A; putative formula: C11H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:44_b2t4_wt:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325550 SCANS=4011 54.223801 34.0 70.028801 48.0 71.7108 43.0 77.612503 33.0 78.346703 34.0 81.6343 33.0 87.055496 42.0 126.855103 40.0 130.032501 132.0 146.081696 999.0 147.044693 76.0 147.0578 47.0 175.039703 379.0 217.119797 256.0 220.054504 35.0 277.123596 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325551 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 120.0415 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325551 SCANS=4012 55.017502 21.0 57.033001 21.0 58.004501 34.0 59.012501 893.0 71.008698 24.0 71.012398 492.0 72.991501 60.0 73.027802 31.0 75.007301 634.0 83.012398 32.0 85.028099 125.0 87.007401 136.0 87.137398 19.0 89.023003 999.0 91.795998 18.0 91.8013 28.0 95.0121 18.0 99.007004 50.0 101.017097 28.0 101.023102 409.0 102.268799 15.0 102.281303 16.0 105.114601 16.0 113.022903 230.0 114.054703 23.0 116.033798 89.0 117.017998 192.0 117.037498 31.0 119.033699 272.0 121.490097 16.0 121.525497 18.0 121.721298 16.0 129.018005 54.0 131.033493 25.0 135.028198 31.0 147.028595 59.0 147.249802 16.0 147.289505 19.0 149.044205 28.0 165.039993 18.0 171.384796 15.0 177.0392 36.0 178.903 15.0 179.054596 25.0 181.507507 17.0 181.796997 16.0 186.743896 16.0 237.061096 27.0 297.047485 34.0 297.082214 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325552 PEPMASS=615.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzophenone-4 (delta mass: 308.0346 Da; putative annotation: N/A; putative formula: C8H13N4O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_E4_604:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325552 SCANS=4013 79.956703 113.0 80.9645 14.0 182.037292 15.0 183.044693 18.0 211.039703 74.0 227.070801 40.0 228.042999 22.0 228.980606 12.0 290.996796 17.0 307.028015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325553 PEPMASS=359.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 46.0636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H10:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325553 SCANS=4014 52.1143 78.0 59.013302 226.0 77.159203 84.0 97.327003 75.0 109.5765 77.0 121.0298 165.0 125.097198 159.0 145.087494 152.0 149.060898 999.0 157.087402 156.0 163.076401 120.0 169.087799 126.0 171.102997 231.0 187.097702 518.0 201.1138 282.0 207.102707 86.0 217.107697 229.0 225.113297 152.0 259.420898 91.0 313.145386 383.0 339.30191 84.0 359.078094 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325554 PEPMASS=519.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 260.0287 Da; putative annotation: N/A; putative formula: C11H9N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_H1-H12_NEG:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325554 SCANS=4015 63.811699 23.0 66.376701 19.0 72.458504 21.0 73.687103 17.0 78.958603 448.0 96.932404 19.0 96.960098 36.0 96.969101 493.0 104.321999 19.0 106.802902 26.0 125.460899 20.0 136.022995 17.0 138.970795 34.0 138.979599 196.0 152.162598 22.0 173.522507 109.0 198.992401 127.0 199.995804 34.0 200.988403 20.0 241.0112 640.0 242.015793 29.0 258.029999 113.0 258.906189 18.0 259.021515 999.0 260.026886 93.0 276.064301 19.0 342.673004 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325555 PEPMASS=498.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 286.0687 Da; putative annotation: N/A; putative formula: C12H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325555 SCANS=4016 79.956802 96.0 80.964699 119.0 132.045593 28.0 212.002502 999.0 213.005096 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325556 PEPMASS=514.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 302.9784 Da; putative annotation: N/A; putative formula: C13HN7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325556 SCANS=4017 79.957001 54.0 80.964798 88.0 174.956406 28.0 212.002502 999.0 213.005798 31.0 446.993195 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325557 PEPMASS=218.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 16.0154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_B:scan:3456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325557 SCANS=4018 100.0392 23.0 101.042198 24.0 118.049599 68.0 119.0158 87.0 119.052902 34.0 173.956299 12.0 174.058502 180.0 192.069305 152.0 201.059906 11.0 202.053604 999.0 203.055695 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325558 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 280.1301 Da; putative annotation: N/A; putative formula: C12H12N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:8204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325558 SCANS=4019 56.298599 16.0 59.0131 454.0 71.0131 344.0 85.028801 33.0 86.188004 16.0 89.021797 19.0 89.023903 999.0 89.026703 37.0 90.027397 16.0 91.914398 56.0 93.248299 14.0 97.650902 14.0 101.024002 84.0 113.0243 127.0 119.034698 53.0 127.076302 46.0 131.034698 170.0 132.038406 16.0 142.196396 15.0 149.045197 249.0 161.795395 15.0 163.409103 16.0 196.013199 19.0 205.123093 31.0 228.772293 18.0 233.118896 24.0 266.737213 17.0 336.045105 17.0 385.186401 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325559 PEPMASS=466.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.1091 Da; putative annotation: N/A; putative formula: C12H9N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:5542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325559 SCANS=4020 61.988701 32.0 71.014297 66.0 72.9935 26.0 85.030098 305.0 87.0093 14.0 89.025002 21.0 95.014503 135.0 96.9608 37.0 101.025002 19.0 101.981499 20.0 113.0252 999.0 115.004601 56.0 125.942101 15.0 129.020294 15.0 131.035995 39.0 133.015305 62.0 143.992599 107.0 155.992493 10.0 157.015594 20.0 157.971802 36.0 161.135101 31.0 175.017502 15.0 175.026199 322.0 193.037094 27.0 198.003693 105.0 205.124802 18.0 217.993698 57.0 260.004913 198.0 290.10321 99.0 381.1586 206.0 422.201599 31.0 465.308685 10.0 466.088898 16.0 466.136993 310.0 466.19519 19.0 466.256104 27.0 466.311798 138.0 466.365509 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325560 PEPMASS=230.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325560 SCANS=4021 82.564003 11.0 87.006897 26.0 91.796501 11.0 93.033096 23.0 99.924202 27.0 116.070198 25.0 117.033203 160.0 130.085999 14.0 135.044098 10.0 144.043793 22.0 158.060394 34.0 159.044296 30.0 160.0392 99.0 184.949799 19.0 185.164795 25.0 186.055099 999.0 187.040894 20.0 187.058395 44.0 214.673996 10.0 229.156204 26.0 229.964996 11.0 230.044998 38.0 230.159897 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325561 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 58.0135 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325561 SCANS=4022 91.800201 11.0 117.033203 18.0 119.048798 138.0 121.027901 12.0 134.036102 113.0 135.043793 659.0 137.023102 34.0 145.028198 237.0 149.059601 50.0 163.038803 49.0 178.026093 103.0 179.033905 999.0 192.995499 11.0 193.0495 54.0 237.040497 20.0 237.076401 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325562 PEPMASS=213.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 44.0294 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_21:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325562 SCANS=4023 71.057297 39.0 97.065102 16.0 107.079201 17.0 109.065598 21.0 115.007004 29.0 123.040001 44.0 125.062798 57.0 140.977798 102.0 151.052505 234.0 166.999603 13.0 169.042801 999.0 177.071503 16.0 184.997604 11.0 213.040298 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325563 PEPMASS=765.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Glu (delta mass: 504.1665 Da; putative annotation: N/A; putative formula: C22H32O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_27:scan:5764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325563 SCANS=4024 96.007896 86.0 102.054802 24.0 113.034401 424.0 114.018501 16.0 128.034103 569.0 128.042206 12.0 128.056793 10.0 129.037598 12.0 146.044601 246.0 182.044601 45.0 199.071503 26.0 226.034393 24.0 242.077896 15.0 242.984299 10.0 243.061295 999.0 243.120804 15.0 244.064499 42.0 260.088196 18.0 261.072113 281.0 262.076691 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325564 PEPMASS=549.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 271.9505 Da; putative annotation: N/A; putative formula: C5H9N2O3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325564 SCANS=4025 57.033199 11.0 61.987099 12.0 84.989601 27.0 107.0495 22.0 112.9851 999.0 113.988403 17.0 121.028999 81.0 127.112297 97.0 134.036697 209.0 136.909103 26.0 147.008194 10.0 197.115295 84.0 205.159302 17.0 233.154297 61.0 277.144196 677.0 278.14859 88.0 293.304993 10.0 345.132111 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325565 PEPMASS=438.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 226.0718 Da; putative annotation: N/A; putative formula: C6H15N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_159NEG:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325565 SCANS=4026 50.2892 29.0 51.8671 28.0 66.919998 37.0 75.791397 32.0 79.957802 57.0 80.965302 92.0 92.167 31.0 104.2528 32.0 107.570198 30.0 108.442001 32.0 129.9086 33.0 132.045593 34.0 138.964798 30.0 148.727707 32.0 148.757507 30.0 148.772797 45.0 148.779907 68.0 148.795502 87.0 148.803101 69.0 148.810898 59.0 154.970596 30.0 160.069504 32.0 166.419693 30.0 212.003906 999.0 420.307709 36.0 438.075897 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325566 PEPMASS=447.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.0886 Da; putative annotation: N/A; putative formula: C6H17N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_20NEG:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325566 SCANS=4027 85.029503 305.0 86.032898 70.0 95.013901 115.0 96.017303 32.0 99.008797 12.0 101.024597 29.0 103.003601 10.0 113.024597 874.0 114.027901 277.0 115.003799 25.0 131.035202 55.0 132.038605 18.0 157.014496 21.0 175.025208 280.0 176.028503 94.0 180.082306 20.0 181.085693 33.0 182.0979 358.0 183.101303 550.0 224.072403 31.0 225.075699 68.0 226.087601 12.0 227.091705 26.0 270.078003 427.0 271.08139 999.0 447.114105 21.0 447.210297 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325567 PEPMASS=483.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 177.0278 Da; putative annotation: N/A; putative formula: C5H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325567 SCANS=4028 51.137199 49.0 51.586601 43.0 58.028702 59.0 74.023598 202.0 75.991402 47.0 78.967102 42.0 79.763802 54.0 81.406403 53.0 87.055199 95.0 94.952103 46.0 96.853104 46.0 96.932404 41.0 99.055099 209.0 99.340897 48.0 106.155701 46.0 109.039497 48.0 113.2024 60.0 128.033997 630.0 132.2034 46.0 133.125595 48.0 139.599197 50.0 141.065704 70.0 143.044998 999.0 146.044693 69.0 148.241501 49.0 148.419098 42.0 153.066299 55.0 155.233093 54.0 160.006195 234.0 167.045395 67.0 170.031998 50.0 177.033401 86.0 179.044998 185.0 185.055893 50.0 209.818893 45.0 210.087601 162.0 222.1418 62.0 239.899704 49.0 254.077499 212.0 272.088593 371.0 288.065887 88.0 306.075592 393.0 318.451111 50.0 353.963989 48.0 365.490295 48.0 369.824493 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325568 PEPMASS=331.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetyl-L-threonine (delta mass: 171.0326 Da; putative annotation: N/A; putative formula: C3H5N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0183_3:scan:3881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325568 SCANS=4029 70.028503 67.0 72.044197 31.0 74.023499 284.0 98.023499 75.0 116.033997 324.0 142.997299 13.0 148.042496 24.0 156.092896 11.0 160.060501 999.0 161.063904 24.0 176.001602 25.0 287.068787 10.0 330.045288 17.0 331.094299 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325569 PEPMASS=941.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 630.1974 Da; putative annotation: N/A; putative formula: C34H46O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:10253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325569 SCANS=4030 55.984501 34.0 59.0131 47.0 66.362396 37.0 70.042801 39.0 71.013199 52.0 83.049797 402.0 89.023903 57.0 92.630402 43.0 95.749901 45.0 108.362 42.0 109.029099 72.0 109.502602 40.0 121.029297 395.0 125.024101 79.0 169.014099 134.0 189.091995 479.0 190.095703 61.0 193.925903 50.0 205.086807 721.0 206.090103 67.0 211.025497 51.0 223.584305 51.0 311.128601 999.0 312.132507 234.0 377.209808 47.0 460.836487 45.0 467.672089 53.0 525.078613 58.0 638.766174 57.0 693.979675 53.0 898.413879 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325570 PEPMASS=1029.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 515.2842 Da; putative annotation: N/A; putative formula: C24H41N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8405:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325570 SCANS=4031 217.072098 12.0 384.216888 76.0 410.232605 19.0 426.264099 26.0 452.243286 66.0 470.255188 380.0 471.259613 33.0 514.245178 999.0 515.247925 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325571 PEPMASS=689.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 226.0473 Da; putative annotation: N/A; putative formula: C6H18N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325571 SCANS=4032 83.013496 13.0 104.026497 12.0 107.013802 30.0 108.021896 17.0 109.029503 22.0 119.050102 21.0 121.029404 25.0 123.008499 16.0 133.029999 13.0 135.045395 16.0 147.009003 16.0 148.016403 30.0 149.024094 23.0 151.003601 112.0 161.0242 20.0 163.003799 41.0 163.039703 51.0 165.019897 10.0 178.998505 45.0 193.014404 40.0 207.029694 56.0 225.0401 57.0 226.026398 16.0 227.0345 18.0 243.029907 87.0 245.046402 20.0 254.022507 28.0 255.029907 252.0 271.024811 507.0 283.025208 16.0 300.027496 565.0 301.0354 178.0 463.088196 999.0 646.874512 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325572 PEPMASS=404.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 175.1206 Da; putative annotation: N/A; putative formula: C8H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:2107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325572 SCANS=4033 78.959702 226.0 88.034302 120.0 96.970596 235.0 111.022797 34.0 128.033798 172.0 138.980896 113.0 146.043304 19.0 174.038803 191.0 210.999207 289.0 229.011093 999.0 239.073303 25.0 257.077911 77.0 386.117615 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325573 PEPMASS=397.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 251.9426 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:2453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325573 SCANS=4034 59.012402 36.0 70.028297 40.0 72.546799 36.0 74.023201 178.0 84.044098 49.0 98.0233 16.0 104.034103 37.0 116.033997 229.0 116.927299 18.0 119.016098 14.0 146.0448 999.0 200.643799 12.0 232.925095 48.0 398.259888 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325574 PEPMASS=496.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 149.0104 Da; putative annotation: N/A; putative formula: CH4N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325574 SCANS=4035 55.5228 34.0 70.028297 35.0 72.902901 37.0 78.957497 999.0 80.782303 38.0 81.510803 34.0 86.508102 32.0 90.002403 39.0 93.362701 43.0 96.967903 326.0 97.081497 37.0 122.730904 34.0 124.005402 62.0 134.045593 40.0 135.029099 66.0 150.979095 59.0 210.999802 100.0 220.068802 40.0 312.532898 35.0 346.052612 175.0 347.036713 692.0 384.030487 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325575 PEPMASS=447.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 235.2177 Da; putative annotation: N/A; putative formula: C13H25N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325575 SCANS=4036 59.012402 17.0 79.955803 101.0 80.9636 128.0 132.043701 20.0 201.023499 16.0 212.000397 999.0 213.003494 56.0 267.158386 14.0 285.168701 32.0 446.98999 46.0 447.22049 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325576 PEPMASS=393.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 196.074 Da; putative annotation: N/A; putative formula: C3H12N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325576 SCANS=4037 57.0331 46.0 59.012199 22.0 74.9403 21.0 78.957603 28.0 81.408401 21.0 93.641296 21.0 121.028297 41.0 138.031204 30.0 149.022995 30.0 150.031296 307.0 151.039001 54.0 153.054794 77.0 165.054703 999.0 166.998596 29.0 180.042496 56.0 182.021301 210.0 195.065506 370.0 197.044907 678.0 234.399597 22.0 274.251587 23.0 275.798615 22.0 301.1091 35.0 305.188599 21.0 345.098114 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325577 PEPMASS=413.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:5427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325577 SCANS=4038 52.623699 11.0 52.6604 11.0 53.068001 12.0 53.892601 12.0 56.498001 12.0 59.013199 58.0 67.166397 14.0 71.013298 98.0 79.8405 14.0 83.037697 13.0 89.024101 202.0 101.0243 105.0 113.024399 63.0 119.034897 108.0 125.024498 19.0 143.034195 21.0 149.0466 21.0 161.045395 30.0 175.533005 20.0 179.055893 153.0 214.099197 19.0 341.108612 999.0 413.094696 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325578 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 194.0583 Da; putative annotation: N/A; putative formula: C3H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325578 SCANS=4039 57.033798 115.0 57.034199 120.0 59.012798 138.0 59.013199 196.0 59.013599 170.0 71.0121 162.0 71.012703 325.0 71.013298 491.0 71.013802 466.0 71.014397 293.0 71.014999 133.0 72.991798 118.0 72.992401 191.0 72.992996 205.0 72.993599 137.0 75.008598 131.0 85.027397 164.0 85.028198 372.0 85.0289 597.0 85.029701 635.0 85.030403 426.0 85.031097 219.0 87.008003 129.0 87.008797 154.0 87.009598 110.0 93.034401 115.0 95.012703 134.0 95.013603 199.0 95.014503 181.0 95.015297 112.0 99.007698 135.0 99.008698 176.0 99.009598 138.0 113.021301 240.0 113.022499 563.0 113.023598 913.0 113.024696 999.0 113.025902 681.0 113.027 357.0 113.028198 114.0 121.028198 176.0 121.029404 223.0 121.030701 169.0 175.023895 110.0 175.026093 115.0 193.0457 290.0 193.048203 491.0 193.050797 610.0 193.053299 455.0 193.055893 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325579 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 488.1742 Da; putative annotation: N/A; putative formula: C18H32O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325579 SCANS=4040 59.013599 156.0 71.013702 139.0 85.029198 13.0 87.0084 30.0 89.0243 574.0 101.0243 138.0 113.0243 162.0 119.034798 157.0 127.040604 11.0 131.034698 35.0 143.034805 183.0 149.045303 29.0 161.045303 168.0 163.061401 18.0 179.043503 10.0 179.055893 999.0 185.045105 17.0 203.056107 11.0 307.104492 13.0 545.553101 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325580 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 35.9786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:7570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325580 SCANS=4041 95.050201 67.0 97.066704 112.0 123.083 185.0 125.097298 999.0 141.866302 117.0 143.104095 52.0 164.040894 37.0 169.077499 19.0 169.088593 136.0 169.861694 82.0 187.096802 828.0 193.010895 20.0 223.108704 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325581 PEPMASS=439.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 98.1733 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325581 SCANS=4042 51.575199 46.0 59.013 206.0 61.450199 43.0 71.0131 175.0 73.028503 59.0 75.305 53.0 82.306297 46.0 83.0131 88.0 87.008102 248.0 89.023697 261.0 92.965401 52.0 101.023697 131.0 113.023804 242.0 115.075897 760.0 119.034401 195.0 121.7174 52.0 127.050697 591.0 128.034805 126.0 129.091507 74.0 143.0345 99.0 145.061401 487.0 161.045105 94.0 179.055695 185.0 223.606003 51.0 289.228607 57.0 323.098511 144.0 341.1091 563.0 360.926788 46.0 391.559387 50.0 412.744202 48.0 421.270294 81.0 427.724915 47.0 439.282288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325582 PEPMASS=395.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 79.9412 Da; putative annotation: N/A; putative formula: H2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_58NEG:scan:4863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325582 SCANS=4043 51.300301 18.0 59.283901 19.0 61.9884 661.0 68.053596 18.0 79.957298 59.0 86.319 20.0 131.050598 21.0 146.939102 31.0 147.081802 94.0 148.766907 24.0 148.774506 23.0 148.783493 38.0 148.800095 48.0 148.807602 32.0 148.816605 27.0 149.061401 162.0 155.748199 19.0 163.077301 31.0 173.464096 19.0 174.956497 28.0 177.627502 18.0 213.311203 19.0 280.0466 24.0 295.141113 78.0 315.161499 595.0 332.105591 28.0 345.785187 22.0 388.864594 23.0 395.118896 999.0 395.193512 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325583 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 124.0794 Da; putative annotation: N/A; putative formula: C8H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325583 SCANS=4044 94.986 38.0 103.045403 33.0 112.991203 727.0 124.111504 21.0 129.067001 15.0 131.026093 35.0 141.143997 82.0 157.062698 30.0 168.1548 10.0 175.022003 898.0 187.1035 20.0 193.040604 999.0 236.221802 10.0 236.997299 17.0 239.126801 11.0 271.089905 10.0 273.116211 30.0 275.148804 10.0 285.167999 11.0 298.139099 12.0 299.276215 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325584 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIHYDROXYBENZOIC ACID"" (delta mass: 21.4807 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:11604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325584 SCANS=4045 57.034302 13.0 58.993801 18.0 59.014599 97.0 60.993401 10.0 65.039902 79.0 67.018303 43.0 68.9963 37.0 85.030502 38.0 91.017601 59.0 99.010101 39.0 109.029297 456.0 110.033501 35.0 110.577202 13.0 111.0811 15.0 114.979202 20.0 118.029503 12.0 121.0299 21.0 122.0382 15.0 123.006798 12.0 128.995804 110.0 130.0009 23.0 134.059204 22.0 134.576508 14.0 135.008606 418.0 135.026093 15.0 136.013596 47.0 136.0728 21.0 139.112396 14.0 141.091904 12.0 146.985504 19.0 150.031693 61.0 152.033493 40.0 152.529495 43.0 153.018799 999.0 154.022293 163.0 155.025696 23.0 157.121201 55.0 158.117493 34.0 160.055405 18.0 160.841293 55.0 161.055603 10.0 162.018295 15.0 162.8414 37.0 164.834198 15.0 166.032593 79.0 166.994003 36.0 168.031296 21.0 171.100296 22.0 171.139099 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325585 PEPMASS=877.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 300.0838 Da; putative annotation: N/A; putative formula: C18H12N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1022:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325585 SCANS=4046 109.029503 87.0 123.045197 79.0 125.024498 546.0 133.029495 20.0 137.024506 167.0 139.0401 22.0 149.024506 48.0 151.040207 129.0 161.024506 217.0 161.060898 38.0 162.032303 24.0 163.0401 30.0 164.011703 37.0 165.019394 55.0 175.040207 111.0 177.019394 57.0 179.035004 47.0 187.040207 78.0 188.048004 32.0 201.055801 20.0 202.078796 107.0 203.071503 109.0 205.014297 27.0 205.050705 92.0 215.035004 27.0 217.050598 27.0 221.082001 30.0 227.071396 23.0 229.050705 50.0 231.030106 20.0 243.029907 38.0 245.045502 48.0 245.082001 138.0 255.029999 120.0 256.037811 86.0 257.045593 33.0 269.045685 27.0 273.040588 26.0 281.045593 53.0 283.024811 31.0 285.040497 47.0 287.056305 90.0 289.071899 288.0 299.056091 29.0 339.087402 60.0 407.077301 370.0 425.087799 671.0 451.103485 121.0 559.124512 22.0 577.134705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325586 PEPMASS=713.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 504.1269 Da; putative annotation: N/A; putative formula: C29H22N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:5484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325586 SCANS=4047 57.033001 27.0 59.0121 12.0 71.012199 18.0 84.019997 17.0 85.027802 392.0 85.033203 12.0 92.189697 11.0 129.018005 60.0 133.012802 12.0 147.028305 62.0 165.039307 40.0 173.007797 11.0 179.054993 58.0 191.0186 315.0 191.036499 11.0 205.034393 15.0 209.029404 999.0 223.045502 50.0 327.075806 18.0 385.079712 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325587 PEPMASS=792.938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide (delta mass: 407.9638 Da; putative annotation: N/A; putative formula: C15H9N2O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix5_neg:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325587 SCANS=4048 198.947693 59.0 225.958801 20.0 239.973999 11.0 305.989502 60.0 306.997406 263.0 334.979187 20.0 384.974915 999.0 386.972687 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325588 PEPMASS=952.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 164.0005 Da; putative annotation: N/A; putative formula: C2H4N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:13084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325588 SCANS=4049 75.735001 15.0 78.957497 126.0 110.2463 10.0 110.974503 11.0 121.028 17.0 121.100502 12.0 121.999397 21.0 135.115997 11.0 140.009995 150.0 141.015198 252.0 152.994095 24.0 177.163696 17.0 191.177094 13.0 196.035995 89.0 220.332397 22.0 229.193604 56.0 249.186493 15.0 281.246613 999.0 282.250092 40.0 283.240814 345.0 284.244995 12.0 327.231201 762.0 328.234711 30.0 409.229309 10.0 460.283508 11.0 478.292206 97.0 506.268707 12.0 561.480774 10.0 788.519409 520.0 789.520386 51.0 870.518005 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325589 PEPMASS=846.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 81.9965 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:12932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325589 SCANS=4050 59.012402 49.0 78.957497 92.0 121.999901 12.0 140.009903 98.0 152.994293 12.0 196.035995 68.0 205.194794 19.0 255.231598 34.0 259.241486 77.0 279.230896 12.0 281.246399 658.0 282.249298 29.0 283.262207 18.0 303.230804 999.0 304.234314 30.0 309.278503 15.0 329.246887 42.0 478.2901 46.0 764.519226 210.0 765.519104 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325590 PEPMASS=597.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0685 Da; putative annotation: N/A; putative formula: C12H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325590 SCANS=4051 51.370899 49.0 52.030102 55.0 53.0835 53.0 53.603401 48.0 54.3913 65.0 55.376499 50.0 59.0131 56.0 71.013199 90.0 71.567703 53.0 83.049797 166.0 86.853104 56.0 88.421997 52.0 91.913002 85.0 93.034103 101.0 99.0084 72.0 100.026398 60.0 112.985603 199.0 113.024498 59.0 116.080299 78.0 116.211998 55.0 121.029404 217.0 123.008499 92.0 137.0242 999.0 151.003494 145.0 169.014099 97.0 189.0923 127.0 197.187805 59.0 204.922104 63.0 205.086807 459.0 216.679703 80.0 261.1521 67.0 285.041504 75.0 311.129303 234.0 312.133209 82.0 321.382202 65.0 327.123413 498.0 327.319794 70.0 328.125885 94.0 331.269806 58.0 371.781097 76.0 388.8078 67.0 392.206299 87.0 440.094513 70.0 440.444305 68.0 563.632629 68.0 589.89093 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325591 PEPMASS=960.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304839 Amygdalin (delta mass: 504.1652 Da; putative annotation: N/A; putative formula: C18H30N6O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325591 SCANS=4052 71.014397 15.0 83.013702 14.0 85.029099 28.0 89.024696 49.0 99.007599 15.0 101.024002 93.0 113.0242 108.0 119.034302 86.0 125.023697 88.0 131.037003 60.0 143.034607 73.0 149.044601 23.0 161.044998 157.0 167.035904 15.0 175.041306 17.0 179.056198 227.0 188.055496 27.0 189.056503 15.0 203.051498 16.0 221.065994 136.0 222.067902 12.0 245.065002 25.0 263.075989 107.0 294.097687 14.0 305.091309 11.0 323.098389 999.0 324.1026 86.0 325.105408 11.0 456.151306 661.0 457.157501 100.0 458.158691 14.0 502.159088 12.0 805.985901 22.0 806.989319 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325592 PEPMASS=805.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 476.2622 Da; putative annotation: N/A; putative formula: C23H40O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8495:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325592 SCANS=4053 107.080704 19.0 108.848396 11.0 139.111801 16.0 157.114304 13.0 171.101501 117.0 183.108093 12.0 183.138794 12.0 193.127502 25.0 209.1147 10.0 211.134293 133.0 229.146896 102.0 327.217102 10.0 329.234589 999.0 330.240204 30.0 489.79599 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325593 PEPMASS=509.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 316.2309 Da; putative annotation: N/A; putative formula: C23H28N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:059_p1_30min_VM_UR_Claudia_r1_DDA_NEG:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325593 SCANS=4054 130.735794 39.0 133.988495 37.0 134.007294 45.0 134.032806 51.0 134.059494 63.0 134.069702 45.0 134.076599 40.0 134.093994 47.0 134.135696 43.0 142.8909 68.0 167.850906 52.0 171.0168 38.0 193.035004 999.0 199.082993 63.0 199.883301 69.0 200.172302 60.0 200.208298 66.0 200.222397 40.0 200.256607 104.0 200.290207 73.0 200.3181 59.0 200.3535 51.0 200.374695 48.0 200.400696 60.0 200.482803 33.0 207.221695 58.0 262.266907 72.0 270.151306 93.0 273.605804 41.0 281.390411 29.0 283.560211 36.0 283.852814 98.0 330.826508 45.0 331.02359 36.0 331.167694 39.0 341.29541 37.0 341.332611 41.0 341.393585 245.0 342.550995 69.0 352.852814 101.0 375.254211 56.0 384.152008 40.0 391.247589 60.0 409.221008 65.0 449.255188 77.0 458.180511 32.0 466.247101 71.0 475.047913 65.0 480.275696 53.0 491.263397 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325594 PEPMASS=240.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 74.0002 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:2577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325594 SCANS=4055 50.428799 11.0 50.727699 10.0 61.663502 11.0 64.0187 12.0 69.033997 13.0 71.013298 13.0 78.960999 15.0 81.021896 15.0 82.029404 177.0 83.013603 68.0 84.045502 16.0 92.0504 21.0 94.029701 52.0 94.066002 25.0 96.045403 101.0 98.025101 16.0 107.037697 56.0 109.017303 14.0 110.024696 226.0 110.060997 229.0 118.8022 13.0 118.809998 15.0 120.045403 205.0 122.024803 68.0 122.061096 979.0 123.045502 27.0 126.437798 12.0 138.019608 14.0 138.056 365.0 139.027603 127.0 148.040405 273.0 166.050995 589.0 168.973694 15.0 182.045898 114.0 210.040695 999.0 217.729401 13.0 240.051193 167.0 240.458405 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325595 PEPMASS=405.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Asparagine (delta mass: 274.1321 Da; putative annotation: N/A; putative formula: C15H18N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:56:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325595 SCANS=4056 70.0299 56.0 71.025398 11.0 72.009201 13.0 78.959396 11.0 95.025803 80.0 109.018303 26.0 111.021202 43.0 113.036903 432.0 114.020599 295.0 125.072701 10.0 126.905701 73.0 131.046494 999.0 186.090897 41.0 189.101501 10.0 273.124786 82.0 290.152008 30.0 405.178986 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325596 PEPMASS=786.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 697.5858 Da; putative annotation: N/A; putative formula: C41H79NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:10612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325596 SCANS=4057 55.017601 17.0 57.033401 17.0 58.0047 28.0 59.012501 999.0 59.014999 14.0 69.533096 64.0 71.008499 18.0 71.012497 562.0 71.016602 14.0 72.044296 13.0 72.991699 64.0 73.028 17.0 78.957703 20.0 83.012398 32.0 85.028198 86.0 87.007401 19.0 87.404198 12.0 89.023102 441.0 95.012703 35.0 96.776802 23.0 101.023102 324.0 113.022903 182.0 119.033501 245.0 120.522301 11.0 131.033707 22.0 143.0336 49.0 149.044098 32.0 157.827393 12.0 161.044205 46.0 179.054993 126.0 197.250305 12.0 256.093994 12.0 279.267609 13.0 281.284607 150.0 327.289001 59.0 382.332397 691.0 382.38269 26.0 435.04361 11.0 496.115387 12.0 532.388428 18.0 606.546326 32.0 624.55719 81.0 786.486023 13.0 786.609619 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325597 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325597 SCANS=4058 65.003197 21.0 83.013802 17.0 93.034599 66.0 107.013901 132.0 108.021698 22.0 119.050301 423.0 121.029503 19.0 125.024399 19.0 134.037399 21.0 136.016602 17.0 145.029495 12.0 151.003693 565.0 162.032394 25.0 164.011597 30.0 165.019302 30.0 167.035095 22.0 169.014297 27.0 173.497498 26.0 175.003799 18.0 177.019394 59.0 178.0271 22.0 202.078796 166.0 221.045593 37.0 222.049194 10.0 223.0513 17.0 271.025696 16.0 271.043304 10.0 271.047607 10.0 271.06131 999.0 313.072113 17.0 403.097412 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325598 PEPMASS=202.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_09_T10_NEG:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325598 SCANS=4059 116.047401 38.0 116.048599 93.0 116.049797 151.0 116.051003 173.0 116.0522 120.0 116.053398 63.0 116.054497 17.0 122.058098 19.0 122.059402 39.0 122.0606 58.0 122.061897 51.0 122.063202 31.0 122.067001 17.0 122.068298 31.0 122.069603 37.0 122.0709 28.0 130.061096 17.0 130.0625 72.0 130.063904 166.0 130.065308 268.0 130.066696 291.0 130.0681 196.0 130.069504 101.0 130.070908 29.0 157.0495 16.0 157.051407 34.0 157.053207 43.0 157.055099 33.0 158.050903 22.0 158.052795 26.0 158.054703 90.0 158.056595 329.0 158.058502 660.0 158.060394 999.0 158.062302 953.0 158.064102 602.0 158.065994 278.0 158.067902 80.0 158.069794 30.0 158.071701 24.0 158.073593 14.0 161.045898 14.0 161.047806 17.0 202.043701 44.0 202.046402 105.0 202.049103 172.0 202.051895 186.0 202.054596 126.0 202.057297 65.0 202.059998 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325599 PEPMASS=687.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381209-01_C34H36O11_5,6-Bis(benzoyloxy)-3,4a,10a-trihydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-4-carboxylic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8262:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325599 SCANS=4060 121.028603 999.0 126.278801 30.0 139.085999 28.0 254.128601 70.0 269.15271 115.0 313.145599 69.0 331.150787 246.0 333.159912 42.0 391.201111 40.0 435.167114 113.0 467.2146 49.0 513.187683 21.0 513.22583 31.0 520.22583 56.0 556.908386 60.0 557.220886 855.0 558.234192 69.0 619.218384 218.0 641.215881 23.0 687.201172 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325600 PEPMASS=475.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 342.1142 Da; putative annotation: N/A; putative formula: C17H26OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325600 SCANS=4061 71.013496 164.0 72.992996 100.0 87.008797 23.0 89.024399 31.0 115.003799 394.0 116.0065 16.0 133.014297 999.0 134.017502 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325601 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 88.0165 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090001:yeast_H2O_OTMS2_IDX_2_MminusHOnly:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325601 SCANS=4062 47.4879 19.0 57.7756 18.0 59.013802 999.0 63.408699 20.0 71.013802 450.0 77.847397 21.0 85.029503 35.0 87.008797 234.0 89.024498 248.0 93.105598 21.0 101.024399 211.0 106.873199 21.0 113.024498 96.0 115.003799 196.0 119.035004 34.0 133.014404 457.0 142.702698 20.0 145.759995 22.0 173.428406 49.0 224.044098 21.0 253.941299 20.0 267.072815 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325602 PEPMASS=323.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:9601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325602 SCANS=4063 51.174801 20.0 52.579102 16.0 52.7724 19.0 62.683899 18.0 80.925697 22.0 82.8237 20.0 89.075203 20.0 107.013702 57.0 125.024498 35.0 131.743393 24.0 135.045105 383.0 136.048492 49.0 151.003494 999.0 152.007004 76.0 152.528702 20.0 159.689499 22.0 161.223099 20.0 169.014099 29.0 171.421494 24.0 188.378296 23.0 203.0858 22.0 227.077606 32.0 249.040405 85.0 250.267593 24.0 255.072296 138.0 261.005188 26.0 287.056 536.0 288.059601 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325603 PEPMASS=225.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.8439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325603 SCANS=4064 59.013199 209.0 59.013599 310.0 59.014 289.0 59.0145 179.0 66.724197 135.0 66.724701 253.0 66.725197 369.0 66.7257 334.0 66.726196 202.0 71.012604 131.0 71.013199 228.0 71.013802 304.0 71.014297 247.0 71.0149 148.0 89.022102 188.0 89.022903 484.0 89.023697 807.0 89.024498 999.0 89.025299 749.0 89.0261 427.0 89.026901 126.0 101.023399 143.0 101.024399 163.0 113.023201 124.0 113.024399 169.0 113.025497 138.0 119.033501 176.0 119.034698 244.0 119.035896 203.0 123.898804 137.0 123.9002 276.0 123.901497 419.0 123.902802 403.0 123.904099 251.0 141.908905 247.0 141.910507 453.0 141.912094 636.0 141.913696 549.0 141.915298 333.0 141.916901 130.0 144.907303 184.0 144.908997 259.0 144.910706 220.0 144.912292 131.0 158.977997 180.0 158.979904 164.0 179.054001 197.0 179.056305 263.0 179.058502 211.0 180.912903 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325604 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Desferrioxamine E (delta mass: 46.0083 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:std_mix_all_neg_2_1uM_ph2:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325604 SCANS=4065 81.276001 15.0 82.028702 38.0 86.180298 15.0 98.023399 593.0 98.2024 13.0 99.007797 24.0 100.039001 34.0 125.426498 14.0 136.075806 123.0 137.1082 14.0 146.934799 12.0 153.1026 105.0 154.086502 28.0 155.118301 174.0 157.097107 25.0 161.070801 45.0 163.086899 269.0 163.100494 17.0 179.081894 65.0 181.097595 999.0 182.081299 18.0 183.113495 52.0 199.108307 647.0 214.3573 15.0 217.118896 305.0 237.123306 25.0 265.119385 23.0 399.225403 416.0 599.342102 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325605 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:5261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325605 SCANS=4066 52.688801 13.0 54.170399 15.0 59.013199 24.0 69.033897 16.0 69.4216 13.0 69.587898 19.0 71.013397 112.0 73.029198 33.0 85.029099 197.0 87.0084 768.0 92.456497 19.0 94.0205 15.0 95.013702 35.0 97.029297 167.0 103.040001 135.0 103.843498 18.0 113.0243 85.0 115.003601 91.0 132.020203 16.0 157.014206 99.0 175.024704 999.0 192.796906 17.0 194.257507 17.0 217.035095 302.0 243.930206 18.0 244.153305 17.0 244.592804 25.0 244.719406 17.0 244.939606 17.0 274.65741 17.0 281.721191 20.0 303.071899 223.0 319.64801 22.0 319.977814 21.0 321.080994 31.0 321.155792 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325606 PEPMASS=906.621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 727.5645 Da; putative annotation: N/A; putative formula: C39H77N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:13615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325606 SCANS=4067 59.013599 999.0 66.852501 169.0 71.013603 484.0 85.029602 199.0 89.0242 861.0 89.627296 194.0 101.0242 460.0 113.024101 209.0 119.035301 218.0 139.663101 178.0 178.282593 238.0 179.056 366.0 217.665695 198.0 266.500488 194.0 378.908813 187.0 439.221588 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325607 PEPMASS=421.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 228.1272 Da; putative annotation: N/A; putative formula: C12H21O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060070:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325607 SCANS=4068 113.024399 17.0 131.035095 30.0 131.442596 14.0 131.470901 17.0 131.475998 27.0 131.483002 26.0 131.497299 16.0 131.508499 20.0 131.513794 13.0 131.520096 14.0 163.015106 11.0 163.024506 12.0 175.024704 23.0 193.035004 999.0 214.610992 10.0 321.306885 10.0 403.161102 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325608 PEPMASS=675.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 496.2514 Da; putative annotation: N/A; putative formula: C35H32N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325608 SCANS=4069 51.015202 245.0 57.766602 233.0 59.013199 999.0 68.945297 257.0 71.013298 572.0 78.620499 276.0 86.406303 276.0 89.0243 411.0 90.421898 245.0 97.402199 263.0 101.024399 315.0 113.024597 358.0 179.056396 366.0 221.066101 419.0 315.916199 329.0 615.280212 928.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325609 PEPMASS=525.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 346.1654 Da; putative annotation: N/A; putative formula: C18H18N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325609 SCANS=4070 50.560799 213.0 51.6021 211.0 59.014099 548.0 66.866203 216.0 68.436798 229.0 71.014198 611.0 73.0299 290.0 89.024902 999.0 99.009499 282.0 101.025101 590.0 113.024902 234.0 125.732498 244.0 149.046707 446.0 161.046799 262.0 219.189606 221.0 286.894287 216.0 347.173187 487.0 479.213989 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325610 PEPMASS=1038.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 681.632 Da; putative annotation: N/A; putative formula: C48H79N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:6401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325610 SCANS=4071 51.1329 16.0 54.3083 17.0 65.392097 18.0 100.934097 36.0 103.6381 16.0 179.108505 44.0 245.156097 34.0 289.145508 22.0 306.082703 17.0 311.20401 42.0 313.218292 83.0 339.198303 160.0 357.208588 999.0 488.219086 19.0 586.838379 20.0 602.85907 20.0 887.249817 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325611 PEPMASS=719.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 366.2423 Da; putative annotation: N/A; putative formula: C22H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325611 SCANS=4072 78.918404 21.0 79.248901 10.0 80.916298 27.0 88.9701 29.0 90.985603 24.0 109.066002 16.0 113.097397 25.0 116.928703 20.0 126.905502 35.0 137.097305 28.0 177.128693 13.0 191.144196 46.0 203.110504 23.0 209.118698 26.0 219.175903 30.0 221.118805 42.0 223.134094 40.0 231.102798 11.0 235.134399 313.0 265.148285 44.0 273.222992 222.0 297.153198 78.0 299.201599 11.0 316.976898 11.0 317.007904 14.0 317.212708 999.0 335.224091 202.0 353.233887 178.0 383.245392 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325612 PEPMASS=917.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 738.2 Da; putative annotation: N/A; putative formula: C25H42N2O21S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325612 SCANS=4073 50.952499 23.0 51.050701 25.0 52.655201 24.0 59.012402 443.0 62.501999 25.0 69.033096 212.0 71.012398 303.0 78.957298 71.0 87.007401 30.0 87.256401 31.0 89.0177 56.0 89.022903 553.0 95.048897 450.0 96.052002 42.0 97.027901 33.0 97.976601 32.0 101.023102 272.0 108.020103 57.0 109.028 112.0 111.107903 29.0 113.023003 189.0 119.033798 253.0 121.064598 255.0 125.0233 99.0 131.033493 51.0 132.024307 27.0 137.0233 999.0 143.033798 91.0 147.0802 91.0 161.045197 147.0 165.0186 108.0 166.7724 32.0 179.055206 557.0 221.066101 144.0 241.072601 55.0 385.094391 172.0 397.044189 35.0 623.102173 36.0 895.19989 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325613 PEPMASS=659.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 492.1477 Da; putative annotation: N/A; putative formula: C26H28N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325613 SCANS=4074 81.034103 25.0 83.013603 21.0 123.045197 388.0 125.024399 51.0 137.024506 14.0 151.003693 15.0 151.039795 13.0 163.039993 14.0 166.027206 10.0 167.034897 999.0 175.003693 11.0 179.034897 11.0 181.050705 39.0 191.035004 224.0 209.045502 62.0 221.045807 19.0 329.087891 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325614 PEPMASS=615.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100562 Guanosine (delta mass: 333.109 Da; putative annotation: N/A; putative formula: C12H20N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325614 SCANS=4075 58.029598 14.0 59.013599 29.0 96.045403 17.0 107.036499 11.0 108.020302 36.0 108.045403 12.0 126.031197 16.0 126.055702 10.0 128.035507 14.0 133.015701 334.0 138.056198 50.0 150.042297 999.0 168.066803 15.0 272.078613 13.0 282.084198 202.0 352.091797 25.0 555.167725 53.0 615.193176 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325615 PEPMASS=508.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 182.0801 Da; putative annotation: N/A; putative formula: C7H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D115_NEG:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325615 SCANS=4076 71.013496 13.0 75.0084 18.0 85.029099 213.0 87.0084 21.0 89.024101 11.0 95.013496 110.0 99.008301 89.0 103.003197 28.0 107.037201 11.0 113.023903 596.0 115.003197 14.0 117.018799 29.0 129.018799 30.0 150.055496 317.0 157.013794 15.0 175.0242 161.0 326.087311 999.0 328.092804 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325616 PEPMASS=492.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 166.096 Da; putative annotation: N/A; putative formula: C6H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D148_NEG:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325616 SCANS=4077 54.513802 13.0 68.157097 12.0 75.008003 34.0 80.663696 11.0 85.026299 11.0 85.0289 215.0 89.023697 14.0 89.5364 12.0 95.013199 118.0 99.008102 64.0 103.002899 24.0 113.023804 577.0 115.002701 22.0 117.018402 26.0 129.018494 51.0 150.055206 320.0 157.013 18.0 160.855499 12.0 175.023895 168.0 194.906296 12.0 225.788895 13.0 278.908691 13.0 290.233185 13.0 326.0867 999.0 355.356415 12.0 357.323792 13.0 374.411285 11.0 417.718811 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325617 PEPMASS=398.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 262.0013 Da; putative annotation: N/A; putative formula: C7H10N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325617 SCANS=4078 54.959702 18.0 63.852402 20.0 79.957603 763.0 82.674698 23.0 93.324303 22.0 94.981499 145.0 99.926399 27.0 106.043297 379.0 108.022499 117.0 110.031403 27.0 115.703102 21.0 136.077698 999.0 137.0811 123.0 137.523193 22.0 138.033005 44.0 156.004303 21.0 216.034195 777.0 217.0392 41.0 231.104095 22.0 271.704193 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325618 PEPMASS=625.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 358.1128 Da; putative annotation: N/A; putative formula: C13H18N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325618 SCANS=4079 54.590401 19.0 62.6255 22.0 69.5504 23.0 70.763901 23.0 89.0243 28.0 91.863403 33.0 91.868797 77.0 92.025398 122.0 94.471199 24.0 99.036102 24.0 126.030998 133.0 128.393997 26.0 135.020996 35.0 135.031403 999.0 135.041199 50.0 136.035706 38.0 202.504593 27.0 267.074188 337.0 603.771423 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325619 PEPMASS=373.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 198.037 Da; putative annotation: N/A; putative formula: C5H10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:4170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325619 SCANS=4080 58.659302 13.0 62.957001 15.0 64.412498 14.0 64.6688 13.0 72.007599 68.0 79.736397 13.0 89.034203 322.0 91.085403 16.0 96.793098 15.0 105.091103 14.0 115.013603 30.0 132.040207 999.0 149.156998 16.0 151.166306 18.0 155.046707 15.0 158.819794 14.0 175.046204 435.0 240.037506 15.0 313.050903 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325620 PEPMASS=388.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_20_metabolomics_neg:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325620 SCANS=4081 54.251499 14.0 64.649803 14.0 70.028801 15.0 99.924698 23.0 127.050003 28.0 128.034302 999.0 128.043503 19.0 130.086395 315.0 130.562698 14.0 183.473801 18.0 197.128998 78.0 214.310501 15.0 221.819107 40.0 223.108704 32.0 235.0056 15.0 241.119293 205.0 259.129089 66.0 352.151093 20.0 388.174286 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325621 PEPMASS=690.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 511.3879 Da; putative annotation: N/A; putative formula: C30H57NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097026_n:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325621 SCANS=4082 52.3946 138.0 58.7579 143.0 59.012402 999.0 59.345299 147.0 60.063499 161.0 67.565697 148.0 68.188797 148.0 69.702103 157.0 70.278 146.0 71.012299 500.0 89.0233 895.0 91.813202 171.0 93.033203 219.0 101.022903 410.0 103.841698 174.0 113.022903 292.0 119.033302 564.0 125.095596 495.0 179.054794 236.0 191.565506 213.0 201.113007 391.0 281.250214 531.0 430.143311 195.0 464.376007 308.0 574.872375 214.0 644.44043 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325622 PEPMASS=702.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 523.4248 Da; putative annotation: N/A; putative formula: C32H53N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325622 SCANS=4083 51.770199 129.0 59.012402 781.0 61.514099 114.0 67.281197 118.0 71.012299 582.0 89.023003 999.0 101.023003 639.0 104.753998 151.0 112.983704 192.0 113.023102 229.0 119.033798 379.0 140.071106 133.0 144.229401 134.0 161.410004 134.0 184.061203 226.0 261.785889 172.0 357.315186 130.0 383.35199 164.0 385.118591 148.0 409.706787 143.0 522.416626 218.0 702.486511 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325623 PEPMASS=429.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.158 Da; putative annotation: N/A; putative formula: C16H18N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:10786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325623 SCANS=4084 59.016102 471.0 71.012497 259.0 85.031898 243.0 89.026001 558.0 101.022202 88.0 101.0271 286.0 113.029099 140.0 119.033798 643.0 143.034805 419.0 149.050903 241.0 161.048203 278.0 231.136902 133.0 329.245789 318.0 341.190613 243.0 429.164001 409.0 429.189301 91.0 429.213287 999.0 429.279297 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325624 PEPMASS=490.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 149.0478 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325624 SCANS=4085 89.025597 28.0 119.034203 35.0 143.040695 21.0 147.065796 14.0 148.043701 167.0 148.063095 53.0 149.047195 87.0 161.046097 28.0 179.056702 175.0 311.085114 41.0 341.110199 999.0 342.114899 78.0 490.169006 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325625 PEPMASS=490.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 311.1048 Da; putative annotation: N/A; putative formula: C11H23NO5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325625 SCANS=4086 59.019001 416.0 68.052498 64.0 71.018097 195.0 83.013 35.0 85.0317 214.0 89.025703 820.0 101.025703 39.0 101.031601 117.0 113.024696 123.0 119.035896 400.0 131.045502 133.0 148.038101 517.0 148.049194 188.0 148.060104 400.0 149.045898 801.0 179.054398 414.0 341.106293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325626 PEPMASS=421.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307986 Secoisolariciresinol (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325626 SCANS=4087 59.0121 172.0 72.991302 20.0 93.033302 11.0 109.027802 42.0 121.027901 54.0 122.035797 99.0 135.043701 19.0 147.043594 48.0 151.037796 11.0 161.059799 10.0 165.054398 281.0 179.070206 78.0 346.141113 12.0 361.165192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325627 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325627 SCANS=4088 133.028198 19.0 134.035995 26.0 137.023102 41.0 161.023193 88.0 178.026505 16.0 193.049698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325628 PEPMASS=463.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.266 Da; putative annotation: N/A; putative formula: C17H36N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:7478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325628 SCANS=4089 58.632999 140.0 59.012299 319.0 71.012299 633.0 76.327698 212.0 89.022797 999.0 92.219498 211.0 93.055801 188.0 101.022697 409.0 113.022301 217.0 119.033203 354.0 127.004997 176.0 127.477097 170.0 223.631195 195.0 283.260406 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325629 PEPMASS=425.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.1577 Da; putative annotation: N/A; putative formula: C16H18N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:5100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325629 SCANS=4090 71.013901 68.0 72.794601 19.0 72.993103 53.0 73.029701 22.0 75.009102 95.0 85.0299 365.0 87.008904 55.0 89.024498 24.0 95.014397 174.0 96.960403 57.0 99.009003 78.0 101.024696 32.0 103.003899 46.0 112.177101 19.0 113.025002 999.0 115.004204 21.0 117.019897 30.0 123.304802 20.0 125.061096 21.0 129.019699 24.0 131.035507 38.0 133.014893 26.0 148.772507 25.0 148.781906 30.0 148.802597 30.0 148.812897 22.0 157.014801 34.0 162.414597 20.0 173.098206 20.0 175.025803 264.0 191.1091 210.0 193.036896 187.0 205.124405 46.0 219.140594 108.0 219.647293 18.0 221.080597 33.0 231.140305 35.0 249.1138 150.0 249.151505 158.0 254.982697 29.0 263.130707 122.0 298.985901 19.0 302.019501 19.0 321.207092 20.0 349.204712 168.0 367.143188 22.0 407.174408 49.0 425.115204 93.0 425.14801 115.0 425.184296 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325630 PEPMASS=886.699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 707.6431 Da; putative annotation: N/A; putative formula: C44H85NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325630 SCANS=4091 59.013802 826.0 63.792301 174.0 71.013901 538.0 89.024597 999.0 92.989197 154.0 100.933899 612.0 101.024803 633.0 113.0252 163.0 116.928497 372.0 119.035202 409.0 166.7388 149.0 178.295502 168.0 179.056305 202.0 188.998596 152.0 253.216797 272.0 365.378204 217.0 409.776215 175.0 466.426208 857.0 478.636597 172.0 645.687927 183.0 678.60553 175.0 840.641479 214.0 860.552979 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325631 PEPMASS=337.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 169.0747 Da; putative annotation: N/A; putative formula: C9H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1G:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325631 SCANS=4092 107.037598 19.0 108.045197 42.0 116.971802 18.0 121.052902 33.0 122.060799 239.0 135.031906 15.0 138.055695 89.0 141.016205 16.0 150.055695 632.0 166.050705 204.0 168.066299 999.0 168.078903 16.0 173.457001 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325632 PEPMASS=379.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 79.9593 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF64_NEG:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325632 SCANS=4093 79.957001 140.0 80.964798 16.0 96.959702 18.0 121.065498 27.0 177.091507 37.0 191.107407 21.0 281.247986 116.0 283.264099 117.0 299.16449 651.0 379.121185 999.0 379.192413 21.0 379.356689 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325633 PEPMASS=154.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 18.9948 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_75_tech2-neg:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325633 SCANS=4094 60.029099 22.0 61.191101 17.0 65.135101 28.0 79.019798 65.0 82.040802 121.0 83.1082 20.0 86.173698 14.0 88.063202 28.0 97.1595 14.0 105.077003 62.0 106.167999 127.0 107.238998 39.0 108.9963 526.0 110.028503 999.0 111.004303 235.0 112.0783 83.0 122.8899 21.0 124.020699 262.0 125.032898 110.0 126.016602 424.0 127.028099 12.0 130.082901 29.0 131.0047 26.0 132.430893 725.0 133.846207 208.0 135.028595 340.0 136.071503 63.0 137.034302 133.0 137.957596 35.0 138.998001 22.0 144.514694 125.0 145.563599 97.0 153.891602 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325634 PEPMASS=613.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 434.1181 Da; putative annotation: N/A; putative formula: C17H26N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096999_n:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325634 SCANS=4095 54.498901 156.0 55.855701 157.0 59.012501 999.0 70.562401 177.0 71.012199 366.0 87.007202 284.0 88.525101 165.0 89.023003 539.0 101.022697 229.0 103.759804 185.0 113.023598 296.0 121.898598 220.0 123.007301 250.0 128.788605 184.0 138.030899 209.0 154.541901 192.0 162.861404 200.0 165.273895 247.0 167.034195 389.0 197.0457 211.0 201.815094 268.0 311.078796 666.0 451.124603 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325635 PEPMASS=641.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 462.3303 Da; putative annotation: N/A; putative formula: C23H46N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325635 SCANS=4096 59.012402 774.0 61.916302 130.0 64.333099 109.0 67.880699 111.0 68.7425 147.0 71.012199 380.0 87.007202 118.0 89.022903 999.0 101.023003 464.0 107.672203 134.0 111.080299 700.0 113.023399 189.0 119.033699 321.0 125.095802 701.0 171.102402 535.0 173.081299 362.0 179.054901 411.0 187.096603 673.0 209.117599 222.0 241.180496 130.0 270.747406 132.0 295.227997 175.0 309.201385 122.0 329.236298 212.0 359.690704 134.0 377.786499 138.0 386.828491 155.0 462.266815 140.0 534.410706 170.0 542.682983 184.0 641.403381 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325636 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325636 SCANS=4097 57.033298 12.0 58.004601 20.0 59.012501 999.0 71.012497 608.0 71.016602 10.0 72.991699 39.0 85.028198 41.0 89.023003 424.0 101.023003 83.0 113.023003 61.0 131.0336 52.0 149.044098 56.0 251.076797 859.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325637 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 648.211 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_26_HILICneg:scan:14528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325637 SCANS=4098 70.997597 132.0 71.014099 344.0 73.029701 225.0 82.279602 161.0 89.024696 366.0 97.029701 193.0 101.024902 557.0 113.025299 361.0 119.035896 294.0 133.053406 139.0 143.035294 204.0 161.046204 999.0 179.056793 484.0 197.567307 123.0 221.067093 840.0 281.090515 217.0 335.916595 151.0 341.110107 518.0 383.120514 860.0 425.127289 222.0 443.14621 199.0 503.16391 176.0 545.174194 605.0 587.186829 250.0 605.205688 207.0 707.218872 536.0 869.265686 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325638 PEPMASS=295.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0099 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:5155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325638 SCANS=4099 59.012199 817.0 71.012299 925.0 73.027802 81.0 89.022797 990.0 101.023102 403.0 113.023003 293.0 115.002602 141.0 119.033501 100.0 122.925598 78.0 133.012405 999.0 161.043503 100.0 179.054794 521.0 199.6987 64.0 201.566895 121.0 205.034698 87.0 205.266907 67.0 259.861298 83.0 295.069092 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325639 PEPMASS=453.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 176.029 Da; putative annotation: GLUCURONIC ACID; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:9864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325639 SCANS=4100 53.003502 11.0 57.033001 42.0 59.012299 306.0 61.9865 12.0 71.012299 110.0 72.991501 25.0 75.007202 85.0 78.957397 31.0 85.027901 451.0 86.031998 15.0 87.007103 40.0 89.022797 30.0 95.0121 171.0 99.007004 124.0 101.022697 13.0 103.001999 88.0 103.270699 12.0 107.048798 28.0 110.974297 19.0 111.006302 11.0 113.022598 999.0 115.001602 32.0 117.017502 53.0 121.027702 164.0 125.041199 16.0 127.1008 14.0 127.111099 213.0 129.0177 36.0 134.035507 530.0 141.015198 49.0 147.007004 52.0 152.993607 35.0 157.013 13.0 171.099792 20.0 175.022903 250.0 189.997803 10.0 205.158005 27.0 209.077805 60.0 233.153793 65.0 277.142395 949.0 278.147705 54.0 289.105988 15.0 289.139404 90.0 452.979889 17.0 453.200287 15.0 453.263885 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325640 PEPMASS=449.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid - 40.0 eV (delta mass: 296.2716 Da; putative annotation: N/A; putative formula: C19H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325640 SCANS=4101 59.012299 73.0 61.057201 51.0 78.957603 100.0 88.243599 51.0 99.179604 66.0 131.159302 62.0 152.994598 235.0 153.017807 316.0 205.763702 58.0 221.620193 63.0 281.24881 402.0 333.280212 200.0 339.200897 75.0 343.300598 172.0 359.291504 63.0 361.312408 224.0 363.292206 79.0 381.246887 847.0 381.296387 91.0 382.180511 63.0 387.289215 221.0 405.295288 333.0 431.274689 90.0 431.325287 79.0 449.281891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325641 PEPMASS=251.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 73.9999 Da; putative annotation: N/A; putative formula: C2H2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_63_st2a_FR_6h_5ul_ddms2:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325641 SCANS=4102 50.494999 105.0 50.9818 115.0 52.211498 118.0 53.699799 105.0 57.033401 286.0 59.0126 126.0 62.973499 93.0 68.402298 108.0 71.012703 723.0 72.393898 116.0 72.991898 321.0 73.028297 176.0 75.007599 188.0 83.012703 250.0 84.820602 113.0 85.028297 350.0 86.285797 108.0 88.986801 97.0 95.715202 100.0 99.007599 825.0 104.028 117.0 109.572502 131.0 111.0075 444.0 112.986603 233.0 122.768402 104.0 124.845703 111.0 129.018005 999.0 129.827805 105.0 168.967606 115.0 169.715698 138.0 178.634995 113.0 226.199493 109.0 251.147705 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325642 PEPMASS=411.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.0482 Da; putative annotation: N/A; putative formula: C8H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325642 SCANS=4103 57.034302 11.0 59.013599 65.0 71.013802 74.0 72.992996 107.0 73.029404 124.0 75.008598 20.0 79.957298 31.0 80.965103 96.0 85.029404 213.0 87.0084 16.0 89.0243 62.0 95.013702 61.0 99.008698 32.0 101.0243 14.0 103.003799 42.0 113.024399 999.0 115.0037 55.0 117.019402 15.0 129.019501 24.0 131.034805 28.0 133.014297 121.0 157.014099 34.0 175.024597 292.0 191.107697 326.0 193.035294 102.0 235.061203 12.0 235.095901 61.0 249.114899 12.0 262.120087 34.0 300.062988 16.0 308.127411 15.0 314.0784 45.0 315.085114 39.0 316.094391 19.0 329.1008 296.0 331.1185 15.0 396.048401 29.0 411.016693 10.0 411.074585 342.0 411.130707 66.0 411.197601 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325643 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325643 SCANS=4104 59.0135 282.0 69.087997 19.0 71.013702 274.0 73.029404 115.0 83.013603 42.0 84.374802 19.0 84.714203 19.0 85.029404 62.0 87.008598 64.0 89.0243 999.0 95.761497 25.0 97.029297 99.0 99.045303 35.0 101.0243 728.0 113.024498 314.0 115.039597 38.0 116.343201 24.0 119.034798 546.0 125.024498 34.0 131.034805 87.0 139.941193 22.0 143.035004 199.0 149.045593 74.0 161.045395 562.0 179.056 716.0 221.066406 730.0 236.388504 21.0 246.860107 22.0 263.077515 75.0 281.087311 31.0 336.124603 26.0 341.385101 23.0 372.213806 27.0 383.119385 870.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325644 PEPMASS=577.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 236.141 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325644 SCANS=4105 56.224602 12.0 59.012501 169.0 71.012497 209.0 87.007103 23.0 89.023003 491.0 101.016296 23.0 101.023003 406.0 113.023003 160.0 117.846603 13.0 119.033699 266.0 124.877098 12.0 125.023102 19.0 131.033493 70.0 143.033798 116.0 145.028 24.0 149.044098 31.0 161.044403 211.0 163.0383 22.0 173.045105 17.0 179.055099 999.0 193.048599 18.0 218.319504 14.0 221.045105 25.0 221.065994 298.0 223.059998 14.0 263.076904 107.0 265.99411 13.0 281.088287 20.0 323.098389 53.0 331.120605 15.0 341.109406 201.0 342.316101 14.0 375.656403 13.0 415.141205 19.0 426.114288 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325645 PEPMASS=677.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 428.296 Da; putative annotation: N/A; putative formula: C24H44O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325645 SCANS=4106 53.3965 15.0 60.824001 14.0 61.4548 16.0 86.023399 60.0 102.984802 18.0 119.424698 14.0 120.011398 208.0 127.086899 29.0 128.034302 720.0 144.271606 12.0 153.065704 45.0 171.076904 326.0 179.045197 12.0 180.093201 14.0 197.055603 15.0 215.067398 54.0 231.044296 103.0 233.114304 18.0 249.055099 999.0 289.498108 14.0 327.218109 34.0 327.702698 14.0 340.887604 13.0 349.198914 32.0 417.296509 16.0 469.263794 33.0 631.312927 21.0 677.346924 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325646 PEPMASS=735.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 368.1119 Da; putative annotation: N/A; putative formula: C28H17O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325646 SCANS=4107 93.033302 21.0 96.998398 11.0 137.023102 22.0 155.034103 28.0 173.0448 999.0 191.055405 118.0 193.050201 142.0 367.10379 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325647 PEPMASS=693.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 514.2563 Da; putative annotation: N/A; putative formula: C29H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325647 SCANS=4108 59.0126 434.0 67.875999 190.0 67.879997 183.0 71.012497 384.0 74.281502 64.0 89.023102 798.0 89.720901 66.0 93.587799 56.0 96.958801 86.0 96.968597 81.0 101.023201 282.0 113.023201 285.0 119.033798 358.0 131.033096 60.0 143.033798 70.0 159.151993 58.0 161.044296 220.0 179.040695 122.0 179.055099 999.0 193.050797 83.0 225.061707 78.0 253.664902 62.0 271.269714 66.0 272.980804 65.0 404.553192 64.0 467.245209 109.0 693.310913 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325648 PEPMASS=245.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091900:14494_19NAVY51_BLOOD_1_EDTA_neg_73:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325648 SCANS=4109 92.026703 18.0 93.034103 80.0 95.013603 12.0 108.021698 14.0 124.991501 17.0 136.016495 72.0 137.0242 146.0 165.055603 999.0 245.012695 287.0 245.139404 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325649 PEPMASS=1089.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385380-02!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 464.0923 Da; putative annotation: N/A; putative formula: C30H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_RC12_01_2989:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325649 SCANS=4110 125.0233 18.0 151.008804 26.0 170.015594 31.0 178.998993 70.0 188.058701 17.0 193.008408 18.0 255.030807 128.0 271.026703 105.0 273.036713 39.0 298.487213 28.0 300.030304 814.0 301.036407 186.0 302.0513 26.0 399.015686 32.0 463.068115 26.0 463.104706 35.0 625.143188 999.0 625.778687 31.0 626.146729 128.0 627.161987 11.0 1085.278931 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325650 PEPMASS=1395.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 966.3261 Da; putative annotation: N/A; putative formula: C52H50N6O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_GC9_01_3036:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325650 SCANS=4111 99.043404 67.0 101.021896 59.0 123.042801 14.0 143.031799 24.0 161.043793 155.0 178.5923 16.0 221.065994 91.0 261.098907 55.0 263.104187 12.0 383.086792 11.0 429.140106 999.0 430.144104 150.0 431.14151 22.0 697.237671 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325651 PEPMASS=362.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_97NEG:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325651 SCANS=4112 71.014099 57.0 72.993401 11.0 75.009003 51.0 85.0299 368.0 87.009201 45.0 89.024803 23.0 95.014397 191.0 99.0093 137.0 103.004204 53.0 107.0382 37.0 111.009201 11.0 113.025002 933.0 115.004204 25.0 117.019997 53.0 129.020004 41.0 150.057007 750.0 157.015305 23.0 175.025894 247.0 180.594498 13.0 308.0802 14.0 326.090515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325652 PEPMASS=409.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 234.986 Da; putative annotation: N/A; putative formula: C4H9N5O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_27_HILICneg:scan:8226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325652 SCANS=4113 58.030102 92.0 59.013901 45.0 85.373199 21.0 88.040497 280.0 114.020599 112.0 115.004402 52.0 130.0513 129.0 156.031097 37.0 174.021896 19.0 174.041107 999.0 174.067001 38.0 196.023193 26.0 409.012207 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325653 PEPMASS=397.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 54.011 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325653 SCANS=4114 59.012798 734.0 61.419899 57.0 61.987701 90.0 71.012802 523.0 78.958504 70.0 83.012802 69.0 85.028603 108.0 87.007797 111.0 89.023499 999.0 101.023499 573.0 113.023399 330.0 115.002502 55.0 119.033997 445.0 131.035095 82.0 143.034103 65.0 161.044907 117.0 179.055801 135.0 221.356995 109.0 235.081299 116.0 396.634003 61.0 397.135101 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325654 PEPMASS=595.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 254.1267 Da; putative annotation: N/A; putative formula: C12H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325654 SCANS=4115 58.775902 104.0 59.012798 421.0 60.9062 89.0 67.071999 93.0 71.012802 589.0 73.061401 85.0 78.141197 104.0 87.007301 128.0 89.023697 618.0 101.023399 577.0 109.028297 198.0 113.023399 426.0 119.033699 320.0 125.022598 207.0 128.033997 352.0 131.033707 122.0 136.769196 83.0 142.771103 92.0 143.0336 321.0 161.044693 712.0 179.054596 121.0 203.054993 132.0 219.123703 86.0 221.065796 300.0 222.615204 114.0 225.087708 999.0 245.065598 448.0 249.541504 106.0 263.078094 484.0 271.081787 293.0 323.098206 393.0 397.248505 126.0 433.135712 249.0 434.27951 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325655 PEPMASS=757.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 416.1308 Da; putative annotation: N/A; putative formula: C23H20N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325655 SCANS=4116 54.393101 105.0 59.012798 764.0 60.565102 134.0 62.903301 110.0 65.092598 124.0 71.012802 835.0 73.028397 237.0 85.028397 293.0 86.706902 127.0 87.007698 125.0 89.0233 999.0 95.086403 108.0 96.721497 108.0 101.023399 734.0 101.720703 135.0 113.0233 731.0 119.033897 248.0 121.800201 111.0 125.0233 298.0 128.033997 254.0 131.034805 628.0 131.070404 199.0 140.832703 129.0 143.034103 316.0 149.0448 266.0 161.044693 576.0 179.055405 241.0 220.427399 220.0 221.066299 317.0 245.066498 341.0 263.076385 487.0 309.161713 120.0 323.0979 419.0 425.130188 132.0 433.132385 153.0 437.129089 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325656 PEPMASS=591.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 412.1366 Da; putative annotation: N/A; putative formula: C17H20N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325656 SCANS=4117 51.819302 12.0 53.791698 10.0 57.033901 309.0 58.005299 42.0 59.0103 20.0 59.013199 284.0 60.333401 10.0 63.506001 12.0 71.013397 487.0 72.9925 64.0 75.436699 13.0 83.013702 15.0 85.029099 66.0 87.0084 30.0 89.024101 549.0 95.013496 41.0 99.045097 110.0 100.552399 11.0 101.0243 297.0 101.580101 13.0 113.024399 182.0 118.269798 11.0 119.035004 191.0 123.045197 36.0 125.024597 126.0 143.035095 24.0 153.376602 15.0 161.045807 35.0 179.056107 299.0 244.882904 12.0 253.781998 13.0 285.097687 999.0 290.255402 13.0 297.920502 13.0 327.107788 30.0 591.193298 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325657 PEPMASS=489.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325657 SCANS=4118 59.012798 645.0 62.642899 52.0 70.810898 48.0 71.012901 270.0 75.007797 327.0 85.028297 63.0 86.099297 52.0 87.007599 379.0 89.023399 580.0 97.028503 65.0 99.506302 53.0 101.023697 213.0 101.713997 61.0 105.018303 320.0 113.023804 333.0 119.034103 122.0 128.034103 86.0 129.018707 99.0 131.033798 371.0 141.018799 102.0 145.013199 87.0 146.045395 237.0 147.029007 666.0 147.048599 88.0 149.044693 287.0 159.1474 52.0 161.045395 88.0 174.076797 160.0 175.024704 61.0 175.080704 51.0 177.039307 55.0 179.055695 241.0 216.054901 58.0 221.066696 159.0 225.418503 52.0 309.605103 59.0 353.109802 178.0 375.151215 73.0 399.106689 77.0 453.127594 97.0 489.147003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325658 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325658 SCANS=4119 50.407398 102.0 59.012901 377.0 61.987499 108.0 66.441498 92.0 71.012703 224.0 75.007797 234.0 87.007599 228.0 89.0233 999.0 91.580704 105.0 97.003601 119.0 97.028801 121.0 99.000801 90.0 101.0233 209.0 104.865898 84.0 113.023499 253.0 117.556702 93.0 119.034103 182.0 129.019104 135.0 131.034195 144.0 141.018799 123.0 143.034607 233.0 161.045197 246.0 179.055603 237.0 180.957001 89.0 221.067093 177.0 251.076904 492.0 283.400085 102.0 323.098114 254.0 339.091003 199.0 429.122803 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325659 PEPMASS=591.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 442.133 Da; putative annotation: N/A; putative formula: C30H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325659 SCANS=4120 59.012798 291.0 71.012802 252.0 73.028397 167.0 75.007401 26.0 85.028503 126.0 87.007599 57.0 89.016998 22.0 89.023399 734.0 89.028801 13.0 89.0298 20.0 99.007401 13.0 101.015999 20.0 101.023399 381.0 113.023399 443.0 113.0326 16.0 114.055 140.0 115.058197 20.0 116.927399 16.0 119.0336 55.0 128.034103 17.0 131.033997 850.0 131.043701 17.0 137.023407 17.0 143.033707 16.0 149.024994 15.0 149.044693 999.0 155.033798 40.0 156.623901 12.0 161.0448 24.0 174.077606 13.0 177.040298 15.0 186.076401 13.0 191.055405 66.0 203.055603 89.0 220.380402 35.0 221.065796 48.0 233.065704 18.0 242.689697 13.0 245.067703 64.0 263.077087 228.0 281.087402 28.0 305.900208 15.0 323.097107 23.0 335.097504 39.0 377.108795 22.0 395.119293 344.0 428.180389 20.0 467.140991 58.0 510.468201 12.0 591.178284 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325660 PEPMASS=307.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0472 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325660 SCANS=4121 59.012798 477.0 69.883102 208.0 71.012802 331.0 85.028 320.0 89.0233 896.0 92.730499 237.0 101.023598 309.0 109.342903 241.0 111.007401 715.0 113.022903 246.0 127.039001 286.0 127.920303 275.0 205.255096 216.0 307.101715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325661 PEPMASS=365.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 190.0237 Da; putative annotation: N/A; putative formula: C6H10N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_L:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325661 SCANS=4122 55.409698 37.0 59.0131 73.0 61.737701 45.0 65.205803 39.0 66.949203 44.0 67.819504 42.0 71.0131 60.0 85.028999 215.0 92.927696 49.0 95.013496 107.0 97.528503 52.0 101.403801 48.0 113.0242 999.0 121.029602 364.0 129.020004 50.0 133.014404 88.0 137.416702 42.0 142.625504 44.0 157.170395 45.0 164.927399 87.0 166.9245 89.0 173.436401 51.0 174.956299 58.0 175.024994 354.0 178.051605 98.0 246.010498 53.0 251.975403 265.0 256.075104 48.0 256.339813 58.0 297.061798 101.0 297.980194 185.0 320.226807 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325662 PEPMASS=510.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 298.0681 Da; putative annotation: N/A; putative formula: C18H10N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325662 SCANS=4123 79.956703 100.0 80.9646 138.0 132.045197 28.0 136.922607 32.0 212.002304 999.0 213.005707 45.0 267.959808 45.0 268.963104 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325663 PEPMASS=415.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 236.0321 Da; putative annotation: N/A; putative formula: C11H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325663 SCANS=4124 55.018902 69.0 58.006001 62.0 59.013901 916.0 69.034599 51.0 71.014 999.0 72.993103 155.0 73.029701 58.0 73.033997 34.0 78.959 48.0 83.014198 41.0 85.029602 112.0 87.008797 149.0 89.024597 782.0 95.013702 42.0 97.029701 55.0 99.7939 34.0 101.024498 691.0 113.024399 277.0 119.034897 327.0 125.024399 164.0 131.035004 62.0 143.035294 138.0 149.046494 74.0 154.362396 37.0 161.045395 134.0 162.632004 37.0 179.050293 272.0 179.309097 42.0 217.5112 47.0 221.045898 73.0 235.057098 175.0 253.061005 84.0 255.094604 38.0 263.03949 55.0 304.819214 68.0 415.088013 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325664 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325664 SCANS=4125 73.028999 43.0 83.050102 11.0 93.034401 101.0 99.008797 23.0 99.044899 26.0 109.029404 11.0 111.045197 67.0 129.056 13.0 137.024094 56.0 143.035095 13.0 155.034897 35.0 163.061203 11.0 173.045395 999.0 181.071304 26.0 183.011597 13.0 325.114014 22.0 325.183899 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325665 PEPMASS=230.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 42.0217 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325665 SCANS=4126 66.0093 32.0 117.034599 12.0 132.045502 65.0 144.045593 134.0 145.029297 45.0 159.056107 10.0 160.040604 19.0 184.051804 30.0 186.067307 49.0 187.051193 91.0 188.0354 999.0 202.063202 16.0 203.0466 25.0 212.047806 10.0 230.035294 10.0 230.057007 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325666 PEPMASS=645.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 330.0947 Da; putative annotation: N/A; putative formula: C9H23N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325666 SCANS=4127 53.149502 24.0 57.222801 26.0 59.0126 30.0 64.510498 28.0 65.309998 27.0 65.329903 27.0 71.012199 41.0 85.028 53.0 93.946503 31.0 95.813904 29.0 101.022598 36.0 102.269302 42.0 108.020401 449.0 109.028099 207.0 113.022598 34.0 123.0439 38.0 147.025497 33.0 151.038803 50.0 152.010406 765.0 153.018204 392.0 153.053696 35.0 163.039703 33.0 165.018494 55.0 181.502396 32.0 181.621094 32.0 197.045303 34.0 209.044907 81.0 300.076599 33.0 300.451508 34.0 300.977295 39.0 315.071686 999.0 424.502289 30.0 503.25589 34.0 587.917725 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325667 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_11_T10_NEG:scan:2392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325667 SCANS=4128 59.012501 229.0 59.013 361.0 59.013401 391.0 59.013802 297.0 63.826801 176.0 63.827301 198.0 67.136703 210.0 67.137199 188.0 71.012398 278.0 71.013 465.0 71.013496 535.0 71.014099 434.0 71.014702 243.0 71.253601 190.0 72.992699 229.0 72.993301 244.0 72.993896 177.0 89.023201 246.0 89.024002 402.0 89.024803 451.0 89.025597 356.0 89.026398 191.0 95.058701 206.0 95.059601 193.0 95.660202 206.0 96.008904 198.0 101.023804 205.0 101.024803 236.0 101.025703 181.0 113.023003 212.0 113.024101 217.0 119.033401 242.0 119.034599 273.0 119.035896 219.0 119.046997 225.0 119.048203 584.0 119.0494 953.0 119.050697 999.0 119.051903 638.0 119.053101 290.0 129.909393 216.0 129.910797 289.0 129.912201 279.0 129.913605 192.0 198.141296 185.0 198.143997 215.0 198.146606 178.0 298.163086 216.0 298.167999 242.0 298.172913 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325668 PEPMASS=551.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 339.0938 Da; putative annotation: N/A; putative formula: C12H17N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325668 SCANS=4129 79.956596 101.0 80.964699 115.0 132.0457 22.0 168.995193 11.0 212.002304 999.0 213.005295 42.0 215.001495 14.0 392.166107 12.0 533.737122 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325669 PEPMASS=383.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 106.019 Da; putative annotation: N/A; putative formula: C3H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325669 SCANS=4130 70.028702 58.0 78.600304 32.0 82.742302 29.0 86.060097 71.0 86.772598 38.0 87.044197 104.0 93.313797 33.0 128.071106 75.0 130.032501 135.0 139.032303 213.0 146.064102 84.0 146.081894 566.0 147.058807 79.0 151.459396 34.0 199.755295 33.0 217.119904 209.0 252.929703 34.0 277.088989 65.0 277.122986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325670 PEPMASS=688.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine (delta mass: 46.0069 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIpid_std_195_206_mix1_NEG_CE_20:scan:5697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325670 SCANS=4131 59.012699 35.0 69.647301 13.0 71.012802 26.0 73.632103 13.0 75.012901 12.0 83.9132 14.0 87.681099 14.0 89.023499 98.0 96.731796 53.0 101.023804 36.0 113.0243 50.0 119.034698 110.0 143.0354 27.0 147.024506 15.0 176.147995 17.0 179.056198 83.0 199.170395 32.0 203.371796 14.0 263.546814 14.0 312.171997 16.0 320.37381 14.0 332.724701 18.0 353.658508 14.0 477.353088 15.0 480.443787 239.0 518.439392 18.0 560.411316 29.0 620.274109 18.0 620.367188 93.0 642.342285 32.0 642.496399 999.0 646.449829 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325671 PEPMASS=827.677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.6204 Da; putative annotation: N/A; putative formula: C46H80O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325671 SCANS=4132 59.012699 325.0 60.015999 13.0 71.012802 244.0 73.357399 13.0 87.007698 13.0 89.023499 558.0 90.026802 35.0 101.023598 250.0 102.026901 35.0 113.023697 154.0 119.034302 222.0 120.037804 18.0 131.0345 30.0 143.034607 110.0 149.045395 36.0 161.045303 94.0 179.055801 217.0 180.059296 19.0 281.248688 19.0 282.251404 11.0 365.342499 19.0 420.384308 67.0 421.386414 91.0 570.438782 10.0 665.629211 65.0 745.562378 68.0 794.651672 40.0 827.679626 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325672 PEPMASS=470.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 295.0171 Da; putative annotation: N/A; putative formula: C8H9NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325672 SCANS=4133 71.014198 33.0 72.993599 54.0 73.0299 14.0 83.014397 10.0 85.030197 410.0 89.025101 14.0 95.014702 135.0 99.009598 12.0 101.025101 34.0 103.004402 28.0 113.025497 999.0 131.036194 52.0 133.015396 20.0 173.475403 23.0 175.026596 232.0 193.037399 230.0 214.045303 29.0 250.022293 370.0 294.012695 66.0 294.182709 21.0 470.217407 23.0 470.265198 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325673 PEPMASS=837.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.3563 Da; putative annotation: N/A; putative formula: C31H49N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_QCmix_Neg_MS2_rep1:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325673 SCANS=4134 58.851799 43.0 59.0126 247.0 61.7234 48.0 65.466103 55.0 66.3508 47.0 71.012604 537.0 72.991898 426.0 73.028297 115.0 74.640404 47.0 75.0075 361.0 83.012604 53.0 85.028297 581.0 87.007599 151.0 89.023102 88.0 92.235802 48.0 93.200897 47.0 95.012604 108.0 97.430199 57.0 99.007599 276.0 101.023399 80.0 101.490997 50.0 103.002602 168.0 113.023201 999.0 115.0028 80.0 127.201401 48.0 129.0186 77.0 131.033798 92.0 145.062698 58.0 154.801697 49.0 175.0242 112.0 186.545807 53.0 193.034805 256.0 218.614899 255.0 218.628296 399.0 262.252289 54.0 269.751587 62.0 351.058105 186.0 433.213409 62.0 529.055725 62.0 710.94458 57.0 837.389526 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325674 PEPMASS=513.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 364.1028 Da; putative annotation: N/A; putative formula: C16H20N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097010_n:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325674 SCANS=4135 56.3246 124.0 59.012402 999.0 67.4823 111.0 71.012398 751.0 73.159103 117.0 75.007301 923.0 83.182404 131.0 85.028 179.0 85.567398 131.0 89.022903 408.0 96.958504 860.0 96.967903 800.0 98.954399 112.0 99.007401 159.0 101.022697 310.0 112.347702 143.0 113.023201 443.0 129.018295 205.0 136.188095 130.0 136.474899 119.0 149.044495 233.0 152.815201 129.0 153.021301 203.0 173.044693 190.0 194.321106 126.0 219.598907 117.0 227.616104 123.0 278.046295 127.0 279.205811 138.0 454.625488 145.0 465.826691 207.0 470.094513 135.0 513.14801 975.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325675 PEPMASS=975.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 492.3299 Da; putative annotation: N/A; putative formula: C25H48O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325675 SCANS=4136 112.985703 37.0 152.995804 162.0 202.078796 173.0 203.081604 12.0 203.0867 18.0 227.032501 55.0 245.042892 12.0 255.232895 879.0 256.236389 21.0 483.272705 999.0 484.277008 23.0 581.299988 23.0 975.552795 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325676 PEPMASS=223.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 88.0067 Da; putative annotation: N/A; putative formula: C5N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_24:scan:5303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325676 SCANS=4137 59.012699 14.0 71.012802 10.0 72.991699 13.0 73.010498 18.0 80.964104 55.0 85.028297 77.0 86.031502 15.0 87.007698 70.0 89.0056 25.0 91.021202 194.0 92.9944 38.0 94.028503 12.0 101.023804 11.0 102.985001 16.0 104.907898 10.0 116.994003 20.0 120.995399 671.0 121.998497 14.0 125.023102 32.0 129.018005 30.0 134.982407 15.0 135.011093 999.0 135.020798 16.0 135.044495 11.0 136.014099 33.0 140.034393 33.0 147.028107 11.0 154.992096 13.0 158.986404 48.0 161.026703 14.0 179.036697 23.0 180.029999 13.0 182.986404 69.0 202.992203 22.0 205.015793 18.0 205.034805 20.0 222.069901 97.0 223.000793 26.0 223.026794 433.0 223.045105 24.0 223.069397 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325677 PEPMASS=444.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 269.1273 Da; putative annotation: N/A; putative formula: C14H23NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:5539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325677 SCANS=4138 61.988701 143.0 71.014297 16.0 85.030098 324.0 87.009399 13.0 89.025002 13.0 95.014503 138.0 101.025299 13.0 103.004402 16.0 113.025101 999.0 114.028503 31.0 115.004601 30.0 131.035995 27.0 133.015305 36.0 157.015793 10.0 161.134903 35.0 175.026199 399.0 180.149002 10.0 193.037003 26.0 205.125107 39.0 223.136093 20.0 224.139206 41.0 267.125885 15.0 268.129791 32.0 381.158905 235.0 444.324799 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325678 PEPMASS=446.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.0851 Da; putative annotation: N/A; putative formula: C8H13N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_42NEG:scan:5078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325678 SCANS=4139 51.008099 18.0 61.988499 355.0 62.9855 21.0 63.961498 19.0 73.029602 24.0 74.690697 17.0 85.0299 236.0 85.750198 17.0 95.014503 104.0 99.683403 17.0 101.024696 30.0 113.025002 814.0 115.003998 29.0 131.0354 69.0 135.295502 19.0 167.647598 19.0 175.026001 212.0 180.082504 43.0 182.098694 712.0 186.451202 20.0 190.908997 18.0 224.073105 84.0 226.088394 20.0 229.998199 503.0 231.001999 434.0 257.178009 37.0 268.568115 20.0 270.079102 999.0 383.072296 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325679 PEPMASS=982.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 655.2334 Da; putative annotation: N/A; putative formula: C48H33NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325679 SCANS=4140 50.3032 27.0 50.983002 28.0 54.084301 31.0 57.471298 26.0 64.2938 31.0 66.179901 32.0 69.235901 33.0 70.516899 32.0 83.049698 172.0 86.739403 35.0 87.5327 35.0 109.029404 87.0 121.029404 161.0 137.2164 36.0 138.784897 37.0 147.045303 66.0 160.776093 37.0 161.060303 58.0 163.039993 119.0 165.979599 39.0 170.707397 34.0 177.878098 36.0 179.070908 77.0 199.118103 36.0 205.0867 598.0 206.089996 134.0 214.036499 35.0 214.9534 38.0 229.128204 44.0 240.087296 44.0 265.071991 41.0 327.123505 999.0 328.126587 261.0 335.397797 36.0 360.018799 37.0 375.326508 41.0 431.483307 52.0 438.985504 39.0 531.89917 40.0 585.29187 41.0 642.037781 45.0 731.025574 40.0 880.664917 43.0 946.196594 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325680 PEPMASS=1029.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 515.2295 Da; putative annotation: N/A; putative formula: C28H25N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325680 SCANS=4141 384.218811 66.0 410.23349 22.0 426.266998 20.0 452.245087 127.0 470.255005 334.0 471.258514 24.0 496.235504 11.0 514.245178 999.0 515.249084 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325681 PEPMASS=493.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 146.9924 Da; putative annotation: N/A; putative formula: C3H5N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325681 SCANS=4142 58.257099 16.0 63.355999 15.0 63.6241 18.0 75.888199 17.0 78.957497 986.0 96.968002 322.0 124.005501 140.0 134.045303 51.0 135.0298 27.0 150.9785 60.0 167.019302 41.0 183.542099 22.0 192.986893 28.0 210.9991 95.0 220.090195 24.0 221.514099 21.0 221.536407 22.0 223.366592 19.0 274.616913 17.0 280.924408 20.0 283.749908 20.0 346.053589 999.0 347.037415 138.0 369.019287 39.0 493.046295 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325682 PEPMASS=251.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Phe (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:QCDDA_SCAN1_02_C18neg:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325682 SCANS=4143 54.5471 14.0 57.790501 14.0 59.1441 13.0 60.389099 13.0 62.762501 12.0 68.9944 19.0 71.023399 17.0 73.035004 28.0 73.039299 999.0 73.043503 26.0 91.0541 48.0 103.049103 23.0 109.254402 19.0 112.984299 26.0 147.0439 166.0 158.889404 17.0 164.070801 306.0 221.070801 22.0 221.092606 295.0 251.103302 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325683 PEPMASS=241.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 131.0932 Da; putative annotation: N/A; putative formula: C2H9N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325683 SCANS=4144 70.029503 78.0 82.029404 462.0 82.065498 12.0 84.045197 39.0 109.039803 22.0 110.023697 17.0 111.030701 30.0 112.040298 138.0 114.090202 36.0 126.092102 14.0 127.051003 74.0 130.086304 233.0 141.102402 710.0 142.125198 11.0 154.124496 43.0 167.117996 49.0 168.089905 81.0 169.0979 51.0 169.135101 63.0 179.119003 10.0 180.103607 13.0 195.076004 10.0 195.112701 31.0 197.128204 999.0 241.119598 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325684 PEPMASS=567.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (delta mass: 284.1633 Da; putative annotation: N/A; putative formula: C16H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_GA6_01_3021:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325684 SCANS=4145 85.307297 19.0 106.046097 22.0 132.057205 12.0 135.117493 39.0 139.8125 11.0 141.512207 11.0 149.095703 20.0 163.149094 15.0 175.834595 15.0 177.128204 262.0 189.127197 217.0 207.137497 136.0 221.155304 191.0 251.131699 45.0 253.143204 16.0 283.155609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325685 PEPMASS=691.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 376.1809 Da; putative annotation: N/A; putative formula: C21H29O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_BG10_01_3288:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325685 SCANS=4146 120.288498 30.0 139.045898 66.0 142.607407 36.0 145.069107 32.0 149.069 48.0 151.047394 125.0 163.077805 58.0 165.057602 56.0 311.072693 20.0 315.158813 999.0 315.239685 37.0 373.874115 18.0 374.079498 13.0 374.730988 11.0 375.083313 21.0 375.181396 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325686 PEPMASS=541.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxo-4-((3-oxodecan-2-yl)amino)butanoic acid (delta mass: 271.1799 Da; putative annotation: N/A; putative formula: C15H21N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_RG10_01_3013:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325686 SCANS=4147 98.024902 57.0 170.152603 45.0 208.170898 24.0 226.181503 83.0 234.148102 16.0 252.159103 268.0 270.170898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325687 PEPMASS=269.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325687 SCANS=4148 50.760201 56.0 54.532101 54.0 58.0284 365.0 77.665901 57.0 85.051903 50.0 101.070602 104.0 125.070702 711.0 127.050003 726.0 128.034195 162.0 143.080704 110.0 145.060699 743.0 169.060806 261.0 187.055695 112.0 187.071396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325688 PEPMASS=545.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dinor-12-oxophytodienoic acid (delta mass: 282.0954 Da; putative annotation: N/A; putative formula: C13H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:4582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325688 SCANS=4149 59.012699 209.0 71.012703 39.0 85.028397 15.0 89.023201 38.0 101.0233 54.0 113.023201 18.0 118.362396 11.0 119.033997 17.0 147.080002 11.0 148.088104 11.0 151.111496 18.0 161.044601 18.0 163.111603 32.0 165.127594 192.0 179.055298 15.0 180.920303 11.0 189.127396 18.0 191.1427 80.0 191.603394 10.0 194.933395 10.0 219.174606 66.0 220.148895 16.0 245.153198 49.0 253.0923 199.0 263.163788 999.0 278.576996 11.0 283.05011 12.0 290.003387 11.0 317.974609 14.0 415.211212 11.0 525.588623 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325689 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2087 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:7240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325689 SCANS=4150 54.325401 48.0 59.012798 999.0 61.111301 40.0 71.012703 536.0 73.366699 52.0 77.683502 57.0 85.028397 110.0 86.647301 45.0 87.097504 56.0 89.0233 848.0 94.072899 50.0 95.3713 51.0 101.0233 448.0 101.058098 61.0 105.152397 61.0 113.023201 277.0 113.742203 45.0 119.033997 411.0 126.379601 54.0 171.494003 50.0 217.969101 116.0 218.084595 48.0 275.201813 380.0 303.496887 64.0 303.513489 62.0 455.264496 991.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325690 PEPMASS=727.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 536.117 Da; putative annotation: N/A; putative formula: C19H21N8O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325690 SCANS=4151 57.0336 35.0 58.0345 10.0 59.012901 18.0 66.738503 11.0 79.820198 11.0 80.113297 11.0 80.833397 10.0 85.028503 493.0 129.018204 75.0 147.029007 83.0 163.039307 12.0 173.008698 12.0 191.018997 478.0 209.029495 999.0 291.696411 11.0 326.462402 11.0 355.066315 196.0 371.060699 27.0 463.579498 13.0 507.097198 12.0 603.125183 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325691 PEPMASS=389.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 210.1615 Da; putative annotation: N/A; putative formula: C13H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:7324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325691 SCANS=4152 59.012699 440.0 59.816799 35.0 63.9151 34.0 71.012802 277.0 89.0233 531.0 99.644096 37.0 101.023399 264.0 104.802101 38.0 112.285698 46.0 113.0233 177.0 119.033897 287.0 161.044006 71.0 179.055298 164.0 209.154007 999.0 211.642395 37.0 221.329605 53.0 268.687408 35.0 389.217285 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325692 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 61.9941 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325692 SCANS=4153 52.457802 11.0 57.033798 20.0 57.564201 10.0 59.012901 221.0 60.986301 39.0 62.529499 13.0 71.0131 179.0 73.028999 65.0 75.008202 17.0 76.969498 51.0 84.434196 11.0 85.028999 26.0 87.3946 13.0 89.019402 15.0 89.023804 80.0 91.364403 15.0 94.980202 53.0 101.024101 90.0 113.024498 26.0 118.980103 76.0 132.996094 16.0 141.0168 65.0 144.996201 22.0 153.016907 90.0 156.686401 13.0 163.060898 22.0 181.058594 19.0 181.071594 993.0 181.088303 22.0 186.414093 14.0 187.005905 14.0 203.053604 999.0 205.016998 214.0 223.027893 277.0 223.060104 248.0 243.033401 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325693 PEPMASS=374.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325693 SCANS=4154 126.091003 23.0 130.085999 73.0 147.080307 24.0 149.095901 894.0 177.091003 28.0 262.181091 88.0 306.17099 999.0 374.158295 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325694 PEPMASS=255.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:4710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325694 SCANS=4155 73.027901 143.0 81.033096 23.0 83.048698 71.0 85.027802 19.0 93.032997 610.0 99.007301 73.0 99.043404 75.0 109.028198 18.0 111.043602 321.0 123.421402 12.0 129.017899 23.0 137.023193 155.0 143.033295 47.0 154.946701 16.0 155.0336 153.0 172.956696 12.0 173.044296 999.0 255.048599 59.0 255.231903 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325695 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 371.1217 Da; putative annotation: N/A; putative formula: C16H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D11:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325695 SCANS=4156 51.640499 61.0 59.013199 569.0 64.785202 68.0 71.013298 579.0 85.029099 91.0 85.8545 70.0 89.0242 999.0 97.029198 86.0 99.008797 123.0 101.024696 113.0 113.024803 114.0 120.698402 84.0 125.0243 527.0 131.035599 104.0 149.0457 218.0 152.816101 95.0 168.042603 139.0 191.057907 126.0 233.067001 428.0 243.122299 86.0 293.088989 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325696 PEPMASS=585.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 304.1287 Da; putative annotation: N/A; putative formula: C21H20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325696 SCANS=4157 57.0327 16.0 59.012001 19.0 83.048203 22.0 87.007401 30.0 95.048401 11.0 111.043098 18.0 111.079399 10.0 121.0644 12.0 123.0802 165.0 137.095703 14.0 139.074493 20.0 145.100403 23.0 153.091202 35.0 169.086899 14.0 169.100998 22.0 171.116806 230.0 189.127396 90.0 201.127701 111.0 207.138596 76.0 219.138 49.0 237.1492 455.0 281.139313 999.0 303.120789 54.0 585.267822 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325697 PEPMASS=477.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 284.1781 Da; putative annotation: N/A; putative formula: C12H24N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325697 SCANS=4158 50.602901 82.0 52.543598 68.0 57.0331 130.0 59.012501 612.0 71.012604 517.0 72.9916 698.0 73.028 228.0 75.007301 335.0 77.6007 79.0 85.028 619.0 89.022903 207.0 95.012497 122.0 101.023003 130.0 103.002403 102.0 113.022903 999.0 131.0336 110.0 175.024704 104.0 193.034698 258.0 218.0466 79.0 243.880295 85.0 301.141113 112.0 301.203094 141.0 331.505798 99.0 362.068909 87.0 477.230408 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325698 PEPMASS=711.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 520.1224 Da; putative annotation: N/A; putative formula: C25H28O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-SIR12d:scan:5619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325698 SCANS=4159 57.032902 41.0 59.0121 32.0 71.0121 21.0 72.991302 13.0 84.019798 16.0 85.027802 638.0 89.022499 31.0 92.192299 11.0 96.958504 59.0 101.022598 22.0 103.002098 15.0 119.033501 19.0 129.017807 73.0 133.012497 13.0 147.028503 102.0 163.0383 17.0 173.007904 17.0 191.0186 425.0 209.029297 999.0 323.112213 140.0 324.121094 10.0 325.115814 23.0 355.065887 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325699 PEPMASS=667.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 476.1316 Da; putative annotation: N/A; putative formula: C28H30O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:6038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325699 SCANS=4160 57.032902 75.0 59.0121 19.0 68.996498 10.0 71.0121 27.0 72.991402 11.0 75.007103 13.0 84.019897 41.0 85.027802 999.0 87.007004 14.0 92.189301 14.0 93.0326 10.0 103.002098 21.0 111.007103 11.0 115.002098 13.0 129.0177 148.0 134.036102 20.0 137.022903 55.0 147.028397 116.0 149.059204 25.0 173.007996 17.0 178.025696 22.0 191.018402 398.0 193.049393 125.0 281.066315 82.0 475.123688 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325700 PEPMASS=611.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 432.2 Da; putative annotation: N/A; putative formula: C23H33N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:10976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325700 SCANS=4161 53.069401 39.0 54.9599 37.0 57.349899 43.0 58.0047 61.0 59.012501 993.0 59.0154 56.0 60.9314 38.0 61.9869 379.0 67.919197 46.0 69.1325 50.0 71.012398 535.0 72.991501 51.0 82.931999 41.0 85.028 168.0 89.023003 618.0 99.043701 412.0 101.023102 365.0 113.023102 199.0 119.033501 245.0 123.220001 45.0 129.974304 68.0 138.946106 47.0 146.965607 55.0 174.955307 58.0 186.928207 71.0 189.127701 92.0 191.945297 96.0 207.138306 605.0 208.1427 70.0 208.935699 72.0 241.336502 50.0 251.128403 853.0 252.132202 79.0 271.909485 76.0 272.401886 54.0 431.192291 862.0 432.195404 192.0 432.647308 53.0 458.576691 48.0 591.238892 55.0 611.255493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325701 PEPMASS=520.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of phloretin CollisionEnergy:102040 (delta mass: 247.03 Da; putative annotation: N/A; putative formula: C4H5N7O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325701 SCANS=4162 57.033199 15.0 81.033096 93.0 83.012299 31.0 93.033096 74.0 112.984299 49.0 119.048897 89.0 123.0439 303.0 124.047096 14.0 125.023102 147.0 135.043793 11.0 149.022903 18.0 151.002396 32.0 167.033997 929.0 168.037399 67.0 179.034195 99.0 189.054596 18.0 191.034195 12.0 229.085999 12.0 273.076996 999.0 274.080597 155.0 357.029114 21.0 358.055389 84.0 359.057312 14.0 435.13031 87.0 436.132812 20.0 520.106689 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325702 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 214.0455 Da; putative annotation: N/A; putative formula: C13H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325702 SCANS=4163 57.0331 27.0 59.012402 67.0 61.987 44.0 71.012299 48.0 72.9916 24.0 75.007301 385.0 85.028099 105.0 87.007301 91.0 89.023102 32.0 92.177002 23.0 96.958702 10.0 99.0075 66.0 127.038498 12.0 129.018097 247.0 135.0289 13.0 159.028702 16.0 165.0392 18.0 177.039993 30.0 179.055801 13.0 191.055298 530.0 191.073196 15.0 192.058701 58.0 193.060593 25.0 195.050293 999.0 196.054092 63.0 313.053192 17.0 341.110107 15.0 373.076111 12.0 391.085907 15.0 407.105591 11.0 409.051788 13.0 409.096497 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325703 PEPMASS=621.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 310.105 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:11284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325703 SCANS=4164 53.798199 88.0 59.013199 115.0 59.486401 84.0 61.904499 91.0 61.987801 999.0 64.556801 79.0 66.957603 100.0 67.602798 91.0 69.180199 100.0 69.9123 87.0 70.601196 92.0 83.049896 460.0 88.780899 100.0 91.912697 244.0 93.034302 142.0 101.156601 102.0 109.029701 127.0 112.183197 107.0 112.985802 286.0 114.961304 102.0 121.029602 553.0 123.008904 106.0 125.024399 144.0 125.947304 115.0 130.826294 105.0 143.190903 99.0 144.826294 102.0 147.045105 165.0 150.476593 99.0 152.835495 104.0 161.118103 97.0 161.126099 105.0 169.014297 449.0 185.178101 114.0 186.178497 134.0 189.092194 200.0 203.359802 114.0 205.086502 769.0 277.628906 123.0 311.128601 684.0 312.131012 254.0 347.469513 117.0 363.224915 127.0 377.391205 110.0 445.691803 129.0 528.763489 110.0 547.022278 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325704 PEPMASS=901.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl 6-O-(3,4,5-trihydroxybenzoyl)hexopyranoside (delta mass: 378.168 Da; putative annotation: N/A; putative formula: C15H23N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_GC5_01_8215:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325704 SCANS=4165 113.023697 11.0 123.008698 68.0 124.0112 16.0 125.0243 28.0 139.001495 24.0 140.011093 16.0 151.003098 75.0 154.998795 15.0 168.006897 22.0 169.013107 115.0 313.056488 21.0 523.219482 999.0 523.331726 16.0 524.223999 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325705 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-ACR12c:scan:6299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325705 SCANS=4166 55.017399 19.0 57.033001 85.0 59.012199 36.0 71.012299 32.0 72.991402 19.0 83.012199 15.0 84.020103 32.0 85.0224 16.0 85.023903 13.0 85.027901 999.0 87.007301 16.0 92.190903 13.0 103.001999 23.0 111.007202 156.0 111.014503 11.0 112.010597 55.0 113.011597 43.0 119.049103 21.0 129.018005 89.0 133.013 21.0 147.028397 62.0 154.997604 23.0 156.001205 12.0 157.002304 20.0 163.038498 26.0 173.008301 35.0 175.012405 32.0 175.038406 21.0 191.018707 306.0 193.022903 42.0 193.050095 17.0 209.029495 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325706 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E10:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325706 SCANS=4167 59.013199 79.0 71.013298 60.0 87.0448 24.0 89.0243 21.0 93.034302 68.0 101.024399 29.0 107.050201 35.0 115.040199 30.0 119.0355 10.0 195.081604 21.0 199.076599 12.0 211.076706 45.0 212.082901 13.0 213.092102 477.0 224.062393 11.0 229.086197 10.0 239.071503 19.0 241.087402 51.0 271.098602 27.0 283.133789 106.0 285.113403 227.0 301.110687 31.0 301.144409 859.0 322.494904 10.0 327.122711 57.0 345.098114 67.0 345.134186 999.0 387.146515 26.0 507.18869 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325707 PEPMASS=386.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 45.7327 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC2-Top5_neg:scan:5639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325707 SCANS=4168 52.949699 103.0 59.012501 267.0 64.979599 91.0 70.660698 98.0 71.012703 196.0 73.899101 99.0 81.0914 108.0 89.023003 551.0 101.023499 134.0 101.158302 104.0 113.0233 205.0 119.033997 251.0 161.045197 228.0 164.804794 107.0 174.955902 136.0 179.055603 140.0 190.607803 113.0 215.452805 118.0 224.861404 144.0 268.851196 999.0 296.846985 150.0 312.841888 503.0 341.109894 416.0 362.099091 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325708 PEPMASS=716.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 537.4763 Da; putative annotation: N/A; putative formula: C34H67NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E2_NEG:scan:5892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325708 SCANS=4169 59.012501 999.0 61.9869 142.0 69.512604 51.0 69.5159 290.0 71.012497 532.0 72.991898 57.0 73.314102 43.0 73.747299 46.0 85.028198 77.0 89.022903 313.0 96.778999 109.0 97.627701 45.0 99.110199 49.0 101.023003 216.0 106.090897 42.0 110.770302 45.0 113.022903 136.0 113.548698 55.0 119.033401 186.0 131.033493 48.0 143.0336 65.0 179.055695 98.0 197.189301 63.0 281.246613 84.0 349.135712 55.0 412.208191 64.0 461.143188 53.0 536.465271 354.0 554.476074 163.0 648.458984 100.0 716.531921 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325709 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 250.12 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325709 SCANS=4170 57.033901 47.0 59.010399 43.0 59.013199 685.0 67.918297 27.0 70.8563 29.0 71.013397 230.0 71.049797 45.0 78.741699 27.0 85.028999 43.0 87.008499 53.0 89.024101 133.0 97.029297 36.0 97.065804 68.0 101.024498 79.0 107.050301 141.0 113.024399 79.0 134.395599 29.0 139.039703 157.0 139.213806 35.0 161.097198 122.0 161.133499 52.0 187.112503 165.0 189.092102 62.0 191.987 34.0 202.105606 33.0 205.123398 50.0 207.101898 54.0 223.134201 815.0 225.885696 33.0 249.113297 134.0 267.123993 999.0 301.637787 35.0 310.938904 37.0 369.156403 53.0 403.014496 37.0 429.176514 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325710 PEPMASS=675.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 338.0955 Da; putative annotation: N/A; putative formula: C24H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8288:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325710 SCANS=4171 111.044296 12.0 119.0513 17.0 137.024002 26.0 155.035797 24.0 163.039597 146.0 173.044907 999.0 174.049301 11.0 337.093506 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325711 PEPMASS=773.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 387.0607 Da; putative annotation: N/A; putative formula: C19H9N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325711 SCANS=4172 65.345703 10.0 73.028999 10.0 74.990898 79.0 79.956497 24.0 85.028198 11.0 95.951897 67.0 96.959503 208.0 98.958298 17.0 144.047699 29.0 195.009995 11.0 241.003998 23.0 242.008301 11.0 259.014801 12.0 261.196686 10.0 315.641998 10.0 385.895996 10.0 386.058411 999.0 386.418488 10.0 386.689911 10.0 387.061005 141.0 387.225708 11.0 387.312988 10.0 387.894196 11.0 388.054199 105.0 388.625885 11.0 388.654907 13.0 388.966309 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325712 PEPMASS=583.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 408.3256 Da; putative annotation: N/A; putative formula: C26H40N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:5151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325712 SCANS=4173 59.012402 60.0 61.9869 90.0 65.307198 33.0 72.163498 45.0 75.007401 71.0 85.028 245.0 95.012497 56.0 99.007599 195.0 113.023201 999.0 117.017998 60.0 148.708801 37.0 175.023499 207.0 198.800705 44.0 329.23349 58.0 374.569305 48.0 407.317291 461.0 487.34491 192.0 500.313904 51.0 583.397827 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325713 PEPMASS=206.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 44.9405 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325713 SCANS=4174 80.964104 29.0 134.059906 11.0 144.043594 13.0 147.031296 30.0 160.039398 101.0 161.042496 17.0 162.014404 13.0 162.054993 999.0 162.087204 15.0 163.058395 186.0 164.060806 11.0 188.034302 77.0 189.037704 15.0 206.044998 216.0 207.048706 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325714 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 306.1105 Da; putative annotation: N/A; putative formula: C16H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325714 SCANS=4175 55.127602 126.0 59.014099 999.0 71.014603 358.0 89.025101 327.0 101.025597 298.0 113.026001 225.0 127.0019 682.0 161.046799 286.0 286.923706 132.0 331.178497 350.0 353.141113 186.0 399.171997 142.0 485.096985 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325715 PEPMASS=562.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 390.0598 Da; putative annotation: N/A; putative formula: C19H18O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325715 SCANS=4176 128.050705 659.0 146.061295 10.0 172.040802 999.0 212.0336 35.0 256.0242 15.0 367.070587 353.0 562.101013 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325716 PEPMASS=759.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 584.2645 Da; putative annotation: N/A; putative formula: C34H40N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325716 SCANS=4177 52.533199 19.0 57.033001 29.0 57.091702 18.0 59.012299 79.0 71.012199 51.0 72.9916 106.0 73.028 31.0 74.149498 25.0 85.027901 280.0 86.287399 23.0 95.012299 96.0 103.002098 32.0 112.984398 36.0 113.023003 999.0 122.0606 44.0 125.096001 151.0 141.090302 41.0 159.101196 28.0 171.1026 36.0 175.023804 238.0 187.096893 175.0 213.103897 37.0 231.177307 27.0 241.135101 116.0 253.134995 59.0 261.13501 39.0 265.147095 156.0 285.124512 705.0 287.529114 30.0 430.186401 27.0 583.25647 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325717 PEPMASS=728.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 549.4779 Da; putative annotation: N/A; putative formula: C35H59N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325717 SCANS=4178 52.3964 63.0 52.629601 63.0 59.009998 79.0 59.012402 999.0 59.782398 87.0 71.012398 738.0 89.023003 983.0 96.958603 105.0 101.023102 628.0 101.842598 81.0 104.367897 108.0 113.022903 343.0 119.0336 546.0 149.374298 96.0 179.054901 182.0 180.187103 94.0 225.222397 111.0 255.235107 108.0 263.063293 89.0 270.243286 107.0 272.054291 90.0 332.997009 88.0 336.653809 105.0 418.005707 115.0 529.844421 117.0 548.46698 222.0 566.47522 134.0 678.482422 107.0 728.538025 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325718 PEPMASS=669.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 307.0839 Da; putative annotation: N/A; putative formula: C10H17N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_2:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325718 SCANS=4179 70.421097 40.0 78.8311 11.0 78.957397 767.0 96.414597 11.0 96.9683 29.0 100.676102 10.0 157.602798 11.0 183.779297 10.0 209.950806 11.0 211.001907 193.0 221.054596 39.0 222.058701 12.0 232.954697 50.0 237.048706 15.0 238.052307 12.0 262.946198 13.0 285.016693 54.0 286.018188 19.0 287.016388 30.0 294.071289 45.0 295.073303 19.0 306.073486 13.0 360.050598 38.0 361.050598 16.0 362.047913 999.0 363.056885 80.0 410.434601 12.0 638.186096 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325719 PEPMASS=479.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 300.195 Da; putative annotation: N/A; putative formula: C17H24N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:5840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325719 SCANS=4180 53.841599 139.0 54.746799 131.0 56.741199 149.0 59.012299 756.0 70.014603 155.0 71.012199 758.0 89.022797 999.0 92.109596 484.0 96.958504 210.0 101.023003 606.0 113.022797 365.0 119.033897 527.0 157.462494 174.0 158.816696 190.0 168.357605 169.0 179.054901 279.0 244.990402 197.0 283.139893 183.0 347.171387 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325720 PEPMASS=515.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 322.1777 Da; putative annotation: N/A; putative formula: C18H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-SA3-CC:scan:7180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325720 SCANS=4181 59.012299 149.0 71.012199 218.0 72.9916 757.0 75.007202 231.0 85.027802 393.0 89.023003 80.0 92.108902 295.0 95.012398 139.0 101.022903 121.0 103.002296 202.0 105.017899 252.0 113.023003 999.0 114.026802 64.0 126.921097 64.0 131.0345 70.0 139.100403 65.0 161.007904 277.0 175.023407 153.0 183.758499 76.0 193.034393 580.0 220.035599 69.0 256.535889 61.0 316.826385 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325721 PEPMASS=296.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 86.0741 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325721 SCANS=4182 67.467003 11.0 74.023201 26.0 76.117798 10.0 97.454201 11.0 98.023003 16.0 100.039101 11.0 123.005096 17.0 124.005203 15.0 128.033997 17.0 129.017899 20.0 138.016098 36.0 138.397202 10.0 146.378906 12.0 148.036804 12.0 150.016098 243.0 164.031693 70.0 166.047699 245.0 168.026794 181.0 192.0271 120.0 210.037903 999.0 278.102814 19.0 296.114594 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325722 PEPMASS=429.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040"" (delta mass: 3.3759 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S031:scan:7693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325722 SCANS=4183 113.023399 20.0 113.033897 20.0 118.029602 93.0 123.049202 47.0 148.057907 35.0 150.056305 212.0 151.052902 58.0 151.059998 47.0 161.061203 36.0 163.038696 24.0 175.028305 76.0 193.033905 166.0 194.047104 999.0 195.048798 160.0 227.106903 43.0 229.123199 43.0 232.026901 87.0 234.023895 58.0 234.9944 43.0 235.034302 29.0 236.053406 43.0 237.049896 87.0 241.108398 15.0 289.058411 80.0 290.068787 32.0 313.095001 59.0 333.11969 35.0 383.042297 74.0 394.138885 57.0 422.15741 59.0 423.111603 39.0 423.144287 204.0 423.153992 39.0 424.904388 78.0 426.105408 127.0 426.130707 306.0 427.051788 718.0 427.070587 20.0 427.078308 60.0 427.144012 529.0 428.025391 20.0 428.048798 176.0 428.072906 107.0 428.125092 216.0 428.144714 98.0 428.200806 79.0 429.059814 88.0 429.085388 59.0 429.102905 254.0 429.120209 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325723 PEPMASS=511.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mitoxantrone (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MXT:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325723 SCANS=4184 254.045807 25.0 264.053711 43.0 276.054199 38.0 277.061096 21.0 278.069305 14.0 279.077606 74.0 281.056488 13.0 282.063507 16.0 291.076996 28.0 292.084595 19.0 295.072205 251.0 296.079712 11.0 297.087585 24.0 310.095215 26.0 325.117493 21.0 342.121704 193.0 343.129395 83.0 351.122986 27.0 352.130096 232.0 356.125885 16.0 357.133514 20.0 364.130096 94.0 369.133087 79.0 370.140594 630.0 383.148499 999.0 392.111603 13.0 413.183289 20.0 425.184204 30.0 442.184692 18.0 443.193512 512.0 465.174896 37.0 509.166687 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325724 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325724 SCANS=4185 58.005798 17.0 59.013699 417.0 60.970001 60.0 71.010101 10.0 71.013901 252.0 72.993202 13.0 73.029602 11.0 75.008904 22.0 76.965103 100.0 85.029404 31.0 89.024498 111.0 92.959999 261.0 104.959999 229.0 120.955002 999.0 121.0298 11.0 121.955902 29.0 134.023499 31.0 148.950302 26.0 149.035797 14.0 149.046402 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325725 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 125.9444 Da; putative annotation: N/A; putative formula: CH2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_163_EF3-RtExud-NO3-Nfree-w5-12h_3__101:scan:5007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325725 SCANS=4186 59.013 694.0 71.0131 138.0 79.956703 55.0 89.023903 310.0 101.024101 210.0 113.0242 62.0 119.034698 186.0 122.975403 61.0 131.0345 104.0 141.016602 999.0 143.034607 27.0 149.045197 245.0 154.992096 23.0 161.001907 11.0 161.045593 21.0 179.055801 203.0 181.007904 24.0 189.0224 470.0 207.032806 588.0 209.066406 75.0 220.983902 31.0 223.019394 25.0 244.983795 27.0 251.077194 12.0 264.98999 31.0 268.979095 137.0 269.087585 122.0 286.989594 395.0 304.99939 47.0 305.063599 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325726 PEPMASS=826.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 647.6232 Da; putative annotation: N/A; putative formula: C43H77N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_750_850:scan:3814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325726 SCANS=4187 59.013 999.0 61.987499 284.0 71.0131 496.0 74.615097 48.0 78.958504 466.0 85.0289 84.0 89.023903 885.0 92.078102 224.0 98.986397 53.0 101.024101 390.0 112.985603 75.0 113.024597 298.0 119.034897 347.0 119.244797 55.0 133.236099 71.0 140.012405 90.0 163.783096 61.0 179.056793 67.0 239.239899 65.0 254.5177 55.0 255.233994 280.0 277.2164 72.0 280.264893 76.0 281.249115 303.0 282.252197 80.0 303.23349 265.0 310.284088 78.0 337.348907 96.0 339.997803 63.0 408.386993 72.0 646.616577 328.0 647.61908 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325727 PEPMASS=335.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 140.0092 Da; putative annotation: N/A; putative formula: C10H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325727 SCANS=4188 59.760399 14.0 59.789799 13.0 65.7202 13.0 68.726601 15.0 70.436501 14.0 71.378197 14.0 73.0289 18.0 73.222397 15.0 75.008202 165.0 76.021004 13.0 87.008102 22.0 99.008102 86.0 117.0187 121.0 120.0392 16.0 129.018707 244.0 136.052307 13.0 139.000305 18.0 151.398102 14.0 175.508499 14.0 177.039505 28.0 178.451401 15.0 195.050095 999.0 335.058014 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325728 PEPMASS=311.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP017411 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 88.0142 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325728 SCANS=4189 47.102402 12.0 59.505798 15.0 63.257599 13.0 90.571899 12.0 104.396301 13.0 107.053299 11.0 110.081398 18.0 110.237999 12.0 113.0149 14.0 116.282898 15.0 119.3563 11.0 122.2575 12.0 124.932999 11.0 139.949905 11.0 142.068405 13.0 142.1203 14.0 146.642502 12.0 146.681305 11.0 149.023407 29.0 150.732605 11.0 153.598206 13.0 163.044495 20.0 163.963196 12.0 164.049606 36.0 169.063507 21.0 171.627396 14.0 177.095001 15.0 179.071106 62.0 193.010193 67.0 194.122101 20.0 195.123199 28.0 199.0327 13.0 204.746506 13.0 206.778702 18.0 208.036606 678.0 208.298004 11.0 209.039795 89.0 209.101898 17.0 220.025208 11.0 221.155197 12.0 222.795502 16.0 222.873703 11.0 223.060699 999.0 224.069199 87.0 225.069199 30.0 250.026993 17.0 265.107697 43.0 265.938599 15.0 267.174591 12.0 291.896088 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325729 PEPMASS=401.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-17:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325729 SCANS=4190 59.012199 18.0 59.932701 27.0 59.935799 19.0 96.862396 17.0 129.0905 13.0 139.111694 19.0 169.122604 18.0 171.101501 105.0 181.122299 20.0 199.133194 74.0 201.112503 115.0 206.100296 13.0 211.133301 66.0 238.342606 10.0 256.983612 12.0 275.201385 23.0 276.989807 21.0 293.212891 45.0 311.223297 57.0 329.233612 999.0 330.239807 13.0 395.315887 10.0 401.25351 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325730 PEPMASS=365.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 214.1565 Da; putative annotation: N/A; putative formula: C12H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325730 SCANS=4191 55.017899 44.0 58.005199 33.0 59.010101 43.0 59.012901 517.0 61.0284 32.0 66.747498 18.0 70.159401 21.0 70.915703 22.0 71.013 999.0 72.956497 20.0 73.028702 204.0 83.013199 89.0 85.0289 109.0 86.000298 56.0 87.008202 35.0 89.024002 225.0 91.039597 185.0 95.013496 25.0 97.029198 58.0 99.008499 53.0 101.024002 346.0 106.642403 27.0 108.214798 21.0 111.008698 35.0 113.024101 121.0 125.024101 73.0 133.050293 322.0 143.034698 36.0 157.0513 31.0 161.045593 178.0 195.167099 29.0 210.587997 23.0 225.149796 45.0 235.082901 210.0 291.181305 211.0 365.217285 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325731 PEPMASS=488.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 203.9618 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325731 SCANS=4192 50.206001 16.0 52.096298 16.0 55.298698 16.0 56.2369 16.0 63.961899 606.0 63.963699 30.0 64.969803 265.0 72.545502 17.0 73.220398 17.0 74.922897 16.0 79.9571 22.0 80.509697 19.0 82.621498 16.0 84.081703 16.0 95.754303 15.0 98.657097 16.0 99.818802 16.0 109.937401 14.0 112.985497 35.0 139.993698 51.0 141.001404 999.0 164.074799 400.0 165.888199 17.0 198.059204 895.0 204.994598 18.0 211.750305 28.0 211.761398 32.0 225.815399 18.0 237.3349 17.0 240.106094 495.0 243.100006 47.0 244.1035 46.0 258.116699 84.0 276.127197 30.0 284.096191 378.0 310.981506 17.0 393.712799 18.0 422.409912 16.0 434.697815 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325732 PEPMASS=485.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310954 Dinoterb|2-tert-butyl-4,6-dinitro-phenol|Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro- (delta mass: 246.0829 Da; putative annotation: N/A; putative formula: C13H14N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_508:scan:8428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325732 SCANS=4193 50.1227 31.0 54.8228 33.0 59.597401 32.0 62.441101 35.0 66.580704 50.0 80.218201 38.0 103.747597 42.0 151.076599 95.0 164.033905 39.0 179.071594 114.0 187.987106 38.0 193.026398 53.0 194.045807 137.0 207.041306 729.0 209.069504 73.0 239.067307 999.0 241.843506 39.0 244.420502 44.0 266.318787 43.0 314.405487 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325733 PEPMASS=233.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-2-Benzopyran-1-one, 6-hydroxy-8-methoxy-3-methyl- (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325733 SCANS=4194 68.997597 14.0 93.033997 20.0 116.995697 17.0 134.038101 87.0 161.025101 34.0 162.031799 638.0 164.996506 15.0 172.984894 10.0 177.018707 31.0 177.056305 33.0 178.028 12.0 190.027893 999.0 192.991501 20.0 205.051407 746.0 212.997894 25.0 218.022705 19.0 232.9823 12.0 233.005905 31.0 233.046295 174.0 233.154694 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325734 PEPMASS=1147.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304611 5(S)-5-carboxystrictosidine (delta mass: 574.2149 Da; putative annotation: N/A; putative formula: C25H26N12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325734 SCANS=4195 89.023102 136.0 92.049004 77.0 100.039001 157.0 101.023201 83.0 113.023499 50.0 116.049301 232.0 119.033699 44.0 121.028297 27.0 122.023697 56.0 127.038803 79.0 142.065201 299.0 147.044205 27.0 148.039093 96.0 156.068298 30.0 156.079895 78.0 160.038803 19.0 167.060593 151.0 168.065506 25.0 168.0811 98.0 169.075806 278.0 174.055206 46.0 181.076096 47.0 183.091995 91.0 184.095398 19.0 185.107697 324.0 206.045502 23.0 212.070694 22.0 213.067093 20.0 229.097702 268.0 230.100601 34.0 265.097687 89.0 271.122101 25.0 277.099213 22.0 279.114197 26.0 287.118805 44.0 288.104401 19.0 289.134094 53.0 299.119202 52.0 309.088501 61.0 317.129608 381.0 318.132202 45.0 331.145111 115.0 349.155396 69.0 361.119385 255.0 362.121613 43.0 393.145508 911.0 394.148712 174.0 573.20929 999.0 574.21167 250.0 575.219971 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325735 PEPMASS=499.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Caffeoylquinic acid (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325735 SCANS=4196 58.414299 11.0 71.012497 16.0 75.920898 11.0 90.5177 10.0 93.033401 97.0 111.0439 34.0 119.049202 20.0 128.868607 11.0 133.028702 19.0 135.044098 307.0 136.047806 23.0 137.0233 59.0 141.958893 12.0 155.034195 52.0 158.048599 12.0 161.023102 54.0 163.038895 38.0 165.737793 10.0 173.044693 999.0 174.047897 79.0 174.299805 13.0 179.034195 650.0 180.037399 50.0 191.037292 20.0 191.055405 521.0 192.059006 43.0 255.068497 15.0 263.207001 14.0 266.691711 14.0 337.091003 65.0 337.156189 33.0 353.088013 398.0 353.130798 26.0 354.091705 51.0 493.623108 15.0 499.12619 120.0 499.203613 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325736 PEPMASS=236.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 54.0231 Da; putative annotation: N/A; putative formula: C2H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:MeOh:scan:4066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325736 SCANS=4197 72.0093 46.0 78.533897 20.0 78.9524 17.0 87.925903 17.0 99.190201 17.0 101.639 19.0 103.921402 113.0 116.054901 33.0 146.938004 22.0 147.044907 478.0 148.052902 18.0 151.075607 33.0 152.079803 20.0 164.070694 999.0 177.090698 108.0 178.098099 69.0 192.113907 177.0 193.121597 27.0 216.9888 77.0 218.095901 26.0 232.124893 21.0 236.105103 459.0 236.141205 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325737 PEPMASS=651.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 310.1045 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325737 SCANS=4198 59.012501 493.0 71.012398 378.0 72.991699 59.0 73.028 98.0 83.012299 63.0 85.028 211.0 87.007202 75.0 89.023003 667.0 95.012299 37.0 97.028099 56.0 99.007401 78.0 101.016899 44.0 101.023003 513.0 109.028198 51.0 111.007401 44.0 113.0158 42.0 113.023003 432.0 119.033798 254.0 123.0438 88.0 125.023201 135.0 134.036102 131.0 135.044006 124.0 143.034195 77.0 149.023193 119.0 149.059296 35.0 150.031006 150.0 151.038895 805.0 160.015305 159.0 161.0233 52.0 161.044403 109.0 164.046906 48.0 164.082993 125.0 165.054703 66.0 175.038895 361.0 179.054901 109.0 191.070801 40.0 193.049805 371.0 193.067398 44.0 207.1017 47.0 221.066299 187.0 223.059692 52.0 235.061005 90.0 253.0448 52.0 253.071304 999.0 327.108398 223.0 355.103485 94.0 471.151093 54.0 489.160889 75.0 589.166321 39.0 651.213379 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325738 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 386.1 Da; putative annotation: N/A; putative formula: C20H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325738 SCANS=4199 91.798599 13.0 109.028603 14.0 133.028107 25.0 134.035995 19.0 135.044006 43.0 137.023102 40.0 161.0233 84.0 178.026093 15.0 179.033997 36.0 192.042297 13.0 193.049698 999.0 194.053207 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325739 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.1002 Da; putative annotation: N/A; putative formula: C6H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325739 SCANS=4200 71.014297 90.0 72.9935 36.0 85.030098 355.0 87.009399 24.0 89.025101 54.0 95.011299 10.0 95.014503 138.0 99.009399 14.0 101.025002 16.0 103.004601 11.0 113.025299 999.0 115.004601 41.0 131.036102 32.0 133.015503 74.0 157.015503 21.0 161.098694 12.0 173.473099 13.0 175.026199 285.0 189.093597 14.0 193.036697 32.0 207.104507 494.0 251.094803 112.0 293.105591 18.0 427.128387 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325740 PEPMASS=416.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 241.1036 Da; putative annotation: N/A; putative formula: C6H11N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_198NEG:scan:5272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325740 SCANS=4201 56.2724 20.0 60.979801 23.0 68.318001 20.0 71.014099 40.0 72.993301 43.0 80.521896 23.0 82.450401 24.0 84.194901 21.0 85.030098 366.0 86.033401 115.0 95.014503 152.0 96.017799 36.0 102.957397 38.0 105.5187 23.0 113.025299 999.0 114.028603 339.0 122.433098 21.0 131.035706 52.0 148.766998 26.0 148.775101 24.0 148.783005 36.0 148.798798 50.0 148.806595 33.0 148.814896 38.0 151.114105 52.0 152.117294 62.0 164.931305 22.0 173.4729 39.0 175.026306 237.0 176.029205 133.0 189.468307 22.0 192.729797 21.0 193.036896 34.0 195.104095 124.0 196.107803 238.0 235.060593 23.0 239.094299 84.0 240.0979 175.0 416.187897 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325741 PEPMASS=220.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 38.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC129:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325741 SCANS=4202 59.012299 58.0 71.012199 53.0 72.9916 64.0 73.028099 23.0 79.955902 27.0 87.007301 23.0 89.022697 61.0 91.903999 24.0 101.023102 75.0 121.990601 21.0 131.033997 11.0 139.038895 12.0 140.959595 32.0 156.954407 24.0 160.841202 283.0 162.901993 90.0 174.920898 159.0 177.033905 11.0 181.0578 12.0 181.071106 999.0 182.0746 165.0 183.075607 75.0 184.9496 122.0 187.948395 47.0 219.045197 303.0 219.844696 129.0 219.891907 28.0 219.9272 28.0 220.047897 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325742 PEPMASS=407.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 130.0272 Da; putative annotation: N/A; putative formula: C6H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:7:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325742 SCANS=4203 70.0289 36.0 71.049103 30.0 87.055496 38.0 99.043999 11.0 116.0709 17.0 129.055298 15.0 130.032593 151.0 130.087296 12.0 146.081604 914.0 147.059097 80.0 217.119507 325.0 243.134796 13.0 277.123199 999.0 339.212097 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325743 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxyphenylacetic acid - 40.0 eV (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325743 SCANS=4204 59.0126 132.0 62.984001 28.0 68.996803 68.0 69.934998 120.0 91.0177 41.0 93.033302 170.0 95.048897 94.0 97.028397 33.0 106.041702 45.0 107.048798 999.0 109.028099 32.0 121.027901 97.0 122.035896 146.0 122.232201 26.0 123.043404 54.0 135.043503 32.0 135.079803 66.0 136.014999 120.0 136.051102 62.0 137.023102 65.0 149.023102 139.0 150.030899 488.0 151.038803 398.0 151.075195 238.0 151.111404 100.0 153.054398 55.0 163.038696 28.0 165.018402 72.0 165.054199 427.0 180.041901 119.0 195.0289 258.0 195.047394 52.0 195.064606 208.0 195.102005 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325744 PEPMASS=603.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 410.357 Da; putative annotation: N/A; putative formula: C26H50OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325744 SCANS=4205 59.012299 492.0 71.012497 292.0 72.991699 999.0 73.028 283.0 85.028198 289.0 89.022903 156.0 95.012604 158.0 95.232201 142.0 101.023003 347.0 103.002197 287.0 112.9842 136.0 113.023201 642.0 121.028198 170.0 131.033493 168.0 142.662994 110.0 193.035095 874.0 214.277206 132.0 355.329712 120.0 603.39502 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325745 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 460.1377 Da; putative annotation: N/A; putative formula: C16H24N6O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096938_n:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325745 SCANS=4206 51.398399 22.0 57.032799 31.0 59.009602 62.0 59.012402 851.0 66.884903 25.0 71.012398 309.0 73.027802 47.0 83.0121 51.0 85.027702 84.0 87.007301 37.0 89.022903 444.0 93.709297 34.0 95.012199 32.0 96.958397 34.0 96.968102 49.0 97.027901 44.0 99.080399 37.0 101.022903 320.0 103.348801 29.0 110.483498 32.0 113.023102 127.0 119.033501 88.0 121.766502 30.0 131.033798 258.0 143.033493 90.0 145.085999 321.0 149.044907 48.0 149.059402 85.0 191.055801 106.0 297.149811 139.0 315.160614 999.0 315.196289 53.0 381.086914 118.0 441.107697 308.0 459.199585 38.0 464.6315 32.0 477.213287 445.0 500.835785 34.0 530.858887 35.0 609.25531 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325746 PEPMASS=349.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_6NEG:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325746 SCANS=4207 71.025398 29.0 78.919403 23.0 91.056099 48.0 101.941597 21.0 125.651001 10.0 145.9319 20.0 146.061905 11.0 147.046707 67.0 163.089005 29.0 164.073303 93.0 173.474396 13.0 175.0896 113.0 193.962997 17.0 197.013306 11.0 219.978607 20.0 250.126099 22.0 280.996185 42.0 302.978088 33.0 311.143402 999.0 313.149689 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325747 PEPMASS=471.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 236.1045 Da; putative annotation: Phomalone; putative formula: C13H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325747 SCANS=4208 165.054092 12.0 178.026398 11.0 205.0495 43.0 220.073593 26.0 235.097305 999.0 471.202698 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325748 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0784 Da; putative annotation: N-acetyl-beta-D-galactosamine - 40.0 eV; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325748 SCANS=4209 53.996498 24.0 55.017601 46.0 57.0331 48.0 59.012402 788.0 60.735699 25.0 67.653297 37.0 71.012299 353.0 72.224197 32.0 72.985298 38.0 72.9916 985.0 73.028 278.0 75.007103 29.0 83.012497 87.0 85.028 448.0 88.855103 28.0 89.022797 379.0 95.012497 132.0 99.924004 38.0 101.023003 325.0 103.002098 454.0 113.022903 999.0 120.227699 29.0 129.018295 42.0 131.033295 215.0 133.013107 75.0 157.013199 109.0 163.023804 48.0 193.0345 773.0 193.051102 60.0 224.055893 32.0 396.114807 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325749 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:8279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325749 SCANS=4210 50.971802 51.0 56.122601 59.0 59.013199 493.0 59.514999 60.0 61.7719 56.0 66.4039 53.0 71.013298 313.0 79.030998 58.0 81.487701 69.0 85.029297 92.0 89.0242 999.0 101.024101 87.0 104.092201 67.0 105.074501 67.0 112.803596 63.0 113.024399 161.0 123.414497 75.0 125.024399 185.0 130.138199 62.0 131.035004 125.0 149.045593 288.0 165.055695 117.0 168.006393 201.0 169.014496 99.0 173.0215 76.0 177.570602 69.0 197.118195 81.0 241.766098 79.0 262.724091 75.0 293.948486 76.0 299.990601 121.0 302.68161 65.0 305.619507 65.0 344.098999 74.0 371.388489 97.0 401.108612 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325750 PEPMASS=305.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0339 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_6_T10_NEG:scan:3474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325750 SCANS=4211 57.828499 209.0 57.828899 234.0 57.887402 212.0 57.887798 201.0 59.012501 334.0 59.012901 707.0 59.013302 874.0 59.013802 665.0 59.014198 269.0 69.033203 423.0 69.033699 729.0 69.034203 846.0 69.034798 561.0 69.035301 261.0 71.012299 296.0 71.012901 688.0 71.013496 894.0 71.014 666.0 71.014603 356.0 72.992599 201.0 80.329399 199.0 85.028503 303.0 85.029198 394.0 85.029999 368.0 85.030701 245.0 87.007599 259.0 87.0084 361.0 87.009102 340.0 87.009903 214.0 89.0224 222.0 89.023201 560.0 89.024002 927.0 89.024803 999.0 89.025597 667.0 89.026398 336.0 95.013901 204.0 101.022797 337.0 101.023697 483.0 101.024696 495.0 101.025703 363.0 114.539902 204.0 115.020401 229.0 125.023003 255.0 125.0243 295.0 125.025703 237.0 135.544495 217.0 135.546005 217.0 174.761002 210.0 174.763199 232.0 229.9384 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325751 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.1516 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325751 SCANS=4212 53.143398 23.0 59.0135 89.0 60.312801 26.0 60.598 22.0 61.111 20.0 71.013802 112.0 72.992897 77.0 75.008598 125.0 75.453697 22.0 85.029297 199.0 89.0242 74.0 91.240303 31.0 95.013901 56.0 99.008698 49.0 103.0037 55.0 113.024399 999.0 115.003899 31.0 129.019501 35.0 131.034805 54.0 133.014206 56.0 157.013596 41.0 175.024506 214.0 179.144196 29.0 183.434601 23.0 193.0354 120.0 209.1548 27.0 222.024597 25.0 223.133194 144.0 239.135498 25.0 253.144501 371.0 253.180695 183.0 267.124207 276.0 331.180115 34.0 429.214905 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325752 PEPMASS=450.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 275.1222 Da; putative annotation: N/A; putative formula: C11H22N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325752 SCANS=4213 50.036499 52.0 53.539398 22.0 54.5327 20.0 58.589199 24.0 59.013599 43.0 59.836201 27.0 62.3512 23.0 62.838501 22.0 71.013496 38.0 72.992798 77.0 73.013 23.0 74.024696 120.0 85.029099 90.0 86.032501 38.0 95.013603 31.0 103.0037 30.0 113.016502 26.0 113.024399 576.0 114.028 188.0 120.489197 23.0 133.013596 40.0 134.531601 24.0 154.996399 33.0 155.733505 24.0 159.116898 45.0 160.121506 79.0 175.024796 252.0 176.028198 124.0 182.328293 30.0 193.035202 63.0 194.0383 47.0 205.123596 44.0 206.126495 82.0 274.114685 68.0 282.252594 63.0 382.15921 97.0 450.313385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325753 PEPMASS=242.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020755 4-Methylumbelliferone|7-hydroxy-4-methylchromen-2-one (delta mass: 67.9034 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:5957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325753 SCANS=4214 50.906502 42.0 52.377499 52.0 53.6908 41.0 54.412498 49.0 57.714001 52.0 62.3242 45.0 65.003098 192.0 89.039597 411.0 90.971603 184.0 91.018997 86.0 93.0345 80.0 95.050598 209.0 97.294098 59.0 103.055496 67.0 105.034798 77.0 118.966202 531.0 119.050301 999.0 123.045097 403.0 130.042892 102.0 131.050201 408.0 132.021896 91.0 133.029694 876.0 138.965393 107.0 143.303299 52.0 147.045105 461.0 152.980896 66.0 154.960205 146.0 175.040207 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325754 PEPMASS=347.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 198.162 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325754 SCANS=4215 58.0047 27.0 59.012501 405.0 68.152496 17.0 71.012497 468.0 72.991898 23.0 85.028198 31.0 89.023102 755.0 101.023102 53.0 113.023201 95.0 119.033897 26.0 131.033707 129.0 149.044495 189.0 197.154007 999.0 215.164795 16.0 347.207794 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325755 PEPMASS=361.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 212.1778 Da; putative annotation: N/A; putative formula: C13H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325755 SCANS=4216 58.0047 17.0 59.012501 359.0 71.012497 379.0 72.991898 15.0 85.028297 24.0 87.007599 18.0 89.023003 718.0 101.0233 52.0 113.023003 101.0 119.033897 22.0 131.033798 135.0 149.044495 177.0 197.154297 13.0 211.169601 999.0 229.181107 12.0 297.244812 11.0 361.222992 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325756 PEPMASS=1485.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (delta mass: 892.2332 Da; putative annotation: N/A; putative formula: C33H48O28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3209:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325756 SCANS=4217 271.027405 27.0 299.020111 319.0 300.028412 54.0 301.034302 227.0 302.042206 41.0 446.085388 265.0 447.092499 294.0 448.093689 86.0 449.099609 12.0 593.151306 999.0 594.15802 274.0 595.157715 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325757 PEPMASS=1620.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloeresin A (delta mass: 1081.3213 Da; putative annotation: N/A; putative formula: C48H63N3O19S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325757 SCANS=4218 119.049202 141.0 163.040207 708.0 164.041702 70.0 189.054993 10.0 201.057404 12.0 211.076797 14.0 213.052597 40.0 215.073593 14.0 217.054504 20.0 231.064896 51.0 243.066101 66.0 245.077698 17.0 255.066696 99.0 256.070496 10.0 257.085205 17.0 259.066193 14.0 273.076294 78.0 274.081512 13.0 275.095612 11.0 276.061493 12.0 285.077515 83.0 286.077606 23.0 297.076385 11.0 303.087006 12.0 315.089203 51.0 333.100891 39.0 339.085785 17.0 375.109009 999.0 376.111389 203.0 377.115997 37.0 389.107086 25.0 393.120697 117.0 394.123596 29.0 539.158081 206.0 540.159485 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325758 PEPMASS=1133.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384983-01!3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 378.5997 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_GE9_01_3048:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325758 SCANS=4219 116.480202 21.0 126.558403 23.0 126.593597 19.0 131.060898 33.0 140.007004 33.0 140.857895 45.0 141.064697 28.0 169.062805 30.0 181.083496 23.0 209.003204 25.0 210.984802 28.0 227.031998 57.0 229.047607 155.0 255.022995 125.0 257.038086 47.0 267.026215 16.0 282.355194 18.0 283.508698 21.0 283.641113 16.0 283.716309 35.0 283.921997 33.0 284.031097 494.0 284.204315 10.0 285.036987 999.0 286.052612 27.0 287.0513 22.0 315.088593 36.0 327.05191 58.0 354.564514 13.0 379.172089 19.0 381.1427 19.0 572.051208 18.0 605.189575 25.0 726.348572 14.0 753.259888 30.0 755.203979 815.0 756.210693 274.0 756.324097 13.0 757.206787 44.0 759.218201 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325759 PEPMASS=400.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 221.0922 Da; putative annotation: N/A; putative formula: C7H16N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325759 SCANS=4220 40.500301 48.0 41.354801 55.0 44.998299 272.0 50.281799 45.0 59.013901 562.0 71.014297 201.0 74.4627 46.0 83.014198 47.0 89.024597 555.0 101.024902 207.0 109.039902 51.0 113.025101 98.0 119.035301 177.0 143.035599 52.0 161.046707 97.0 179.055893 440.0 355.125397 999.0 355.194397 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325760 PEPMASS=443.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.0224 Da; putative annotation: N/A; putative formula: C9H13O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_13_HILICneg:scan:13944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325760 SCANS=4221 53.7911 143.0 59.014099 635.0 59.698399 173.0 66.327698 165.0 71.014099 435.0 89.024696 677.0 98.963799 158.0 101.024803 338.0 113.0252 276.0 119.018501 161.0 119.035599 239.0 157.048401 145.0 179.058105 242.0 203.248795 161.0 383.119904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325761 PEPMASS=1183.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 841.9411 Da; putative annotation: N/A; putative formula: C21H38N4O7S12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325761 SCANS=4222 84.989197 23.0 89.022697 41.0 101.022797 33.0 113.023201 24.0 119.033302 29.0 126.9039 24.0 143.033798 20.0 152.994705 21.0 161.044495 34.0 179.055298 143.0 255.233398 173.0 281.247406 71.0 282.252594 16.0 283.241913 33.0 283.264587 25.0 303.231598 302.0 304.236298 14.0 327.231598 124.0 328.236206 18.0 331.263489 19.0 341.107697 999.0 377.086212 62.0 391.224213 11.0 417.240601 18.0 419.25589 13.0 480.310791 45.0 695.463379 35.0 744.551514 12.0 745.562378 11.0 753.535278 16.0 766.539978 417.0 790.541016 239.0 840.547607 13.0 1182.846802 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325762 PEPMASS=591.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 264.0458 Da; putative annotation: N/A; putative formula: C13H12O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:8288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325762 SCANS=4223 53.521702 29.0 53.549198 25.0 57.510502 27.0 59.0131 28.0 64.384598 27.0 68.995102 325.0 69.2379 27.0 71.013199 34.0 71.181801 25.0 75.181999 30.0 76.031502 25.0 82.295601 26.0 82.973801 28.0 83.049698 142.0 89.023697 34.0 92.090897 29.0 93.073898 28.0 103.430496 29.0 109.029297 59.0 110.975601 81.0 112.971497 48.0 112.985397 999.0 114.934097 38.0 115.003403 62.0 121.029198 216.0 125.0243 44.0 147.044998 64.0 169.014206 105.0 170.016403 32.0 179.071503 68.0 205.086899 608.0 206.090698 65.0 221.355301 30.0 223.970795 30.0 227.068893 108.0 228.185196 29.0 279.556702 31.0 327.12381 935.0 328.128204 206.0 340.187592 35.0 349.105499 267.0 350.110199 42.0 395.873596 35.0 441.697296 37.0 477.176514 137.0 499.157288 68.0 534.259827 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325763 PEPMASS=573.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 262.1049 Da; putative annotation: N/A; putative formula: C11H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:11117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325763 SCANS=4224 54.7836 49.0 56.535 47.0 57.844501 57.0 58.183701 67.0 59.200699 49.0 59.354401 62.0 59.386501 51.0 70.103897 49.0 70.335197 54.0 71.013199 67.0 71.965698 53.0 75.754501 58.0 83.049896 517.0 88.262001 60.0 90.074097 60.0 91.912903 144.0 91.915497 113.0 102.5298 72.0 109.029404 85.0 112.985703 339.0 119.446602 60.0 121.029404 643.0 125.024399 91.0 147.045197 135.0 167.796097 62.0 169.014206 187.0 179.071396 86.0 180.916504 61.0 189.056 75.0 189.092102 419.0 195.237503 70.0 200.9758 59.0 205.086807 999.0 206.090698 127.0 263.575897 61.0 278.153992 70.0 282.943604 69.0 287.39801 66.0 299.990814 68.0 300.998596 78.0 311.128113 297.0 327.123413 885.0 328.127289 129.0 359.992706 62.0 367.24649 75.0 420.975586 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325764 PEPMASS=327.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of galactose-1-phosphate CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_G3_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325764 SCANS=4225 62.989601 15.0 68.3405 17.0 72.991898 15.0 78.957603 819.0 80.649002 15.0 84.903099 16.0 96.968201 484.0 98.033897 14.0 102.947502 44.0 112.145699 16.0 130.516205 17.0 138.979095 161.0 141.528305 18.0 146.937302 93.0 183.916794 17.0 190.928101 26.0 201.360107 19.0 217.5215 17.0 241.011795 282.0 248.987 18.0 259.022614 999.0 290.520386 20.0 326.187714 154.0 327.179199 45.0 327.193909 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325765 PEPMASS=440.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 261.129 Da; putative annotation: N/A; putative formula: C15H20NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:8050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325765 SCANS=4226 59.013199 437.0 60.016499 19.0 71.013298 343.0 72.016701 25.0 73.028999 23.0 83.013496 12.0 85.029198 55.0 87.0084 24.0 89.024101 999.0 90.027496 67.0 91.028397 14.0 95.013702 10.0 99.008598 17.0 101.0242 346.0 102.027603 30.0 113.024399 218.0 114.027702 24.0 119.034897 250.0 120.0382 20.0 125.0243 22.0 129.019196 16.0 131.034897 617.0 132.038193 69.0 133.038803 10.0 143.034805 64.0 149.045303 297.0 150.048706 30.0 161.045395 72.0 179.055893 215.0 180.059204 26.0 191.056 213.0 192.059296 39.0 247.024597 21.0 251.077103 13.0 261.134003 66.0 262.137085 15.0 393.176086 51.0 394.179413 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325766 PEPMASS=326.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.9211 Da; putative annotation: N/A; putative formula: C6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:4129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325766 SCANS=4227 57.033199 28.0 59.017799 58.0 71.013702 95.0 85.031998 174.0 89.025803 71.0 95.014198 184.0 99.010597 270.0 112.940598 856.0 113.0242 999.0 114.725304 40.0 114.935501 210.0 124.011902 378.0 175.026199 200.0 288.966095 257.0 290.967285 322.0 293.156891 258.0 326.938507 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325767 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 80.051 Da; putative annotation: N/A; putative formula: C3H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325767 SCANS=4228 75.008598 39.0 78.959702 435.0 96.968498 889.0 111.008598 12.0 134.981094 39.0 138.984299 106.0 147.028198 14.0 158.926193 352.0 165.0401 94.0 168.991394 95.0 176.938705 209.0 191.044006 62.0 220.032303 17.0 222.9991 243.0 241.011307 999.0 259.01889 136.0 320.977997 352.0 338.990906 824.0 339.066803 260.0 339.085297 42.0 339.107086 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325768 PEPMASS=372.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Glu (delta mass: 97.9764 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325768 SCANS=4229 78.958199 13.0 84.046402 10.0 88.040199 22.0 96.969704 12.0 101.071098 23.0 102.0569 36.0 115.0877 34.0 127.051598 109.0 128.035507 248.0 144.076202 23.0 145.061096 302.0 145.097305 18.0 146.045197 91.0 155.077606 15.0 167.046906 119.0 170.043793 16.0 186.1259 50.0 194.948898 10.0 212.107101 18.0 225.083099 11.0 226.117706 11.0 230.117294 74.0 256.093201 78.0 274.105988 999.0 274.132111 12.0 372.079315 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325769 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 190.0486 Da; putative annotation: N/A; putative formula: C8H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325769 SCANS=4230 52.099899 94.0 59.012699 513.0 71.012802 487.0 74.023804 128.0 75.007698 377.0 85.028801 170.0 87.007797 408.0 89.023499 992.0 99.008102 122.0 101.0233 707.0 113.023499 627.0 114.054901 695.0 115.058601 143.0 116.927902 190.0 117.018402 312.0 119.033997 307.0 128.034103 351.0 131.034302 438.0 143.034195 202.0 149.044693 195.0 150.637405 94.0 161.044601 373.0 179.055603 572.0 192.133301 106.0 220.406998 103.0 220.427994 188.0 221.065903 230.0 233.222198 98.0 237.061203 153.0 263.077393 176.0 306.2005 154.0 317.143707 106.0 335.798492 112.0 341.112305 212.0 413.23761 100.0 531.15448 999.0 531.23468 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325770 PEPMASS=484.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 272.0778 Da; putative annotation: N/A; putative formula: C18H12N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325770 SCANS=4231 67.199699 10.0 79.957001 75.0 80.9645 137.0 135.045898 17.0 159.516403 13.0 181.504303 14.0 212.002396 999.0 213.005493 68.0 215.002304 45.0 240.714798 15.0 249.088196 22.0 279.991394 17.0 308.119812 74.0 315.470093 14.0 348.111786 14.0 415.063599 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325771 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 372.0838 Da; putative annotation: N/A; putative formula: C11H20N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325771 SCANS=4232 72.9916 17.0 109.028198 10.0 133.028107 76.0 134.036102 27.0 135.043793 469.0 136.047394 11.0 137.022995 40.0 139.039001 13.0 161.023193 198.0 177.018707 13.0 178.026306 19.0 179.033905 534.0 180.037598 12.0 192.041504 10.0 193.049805 48.0 197.0448 24.0 207.065399 999.0 208.068802 32.0 339.049194 13.0 373.09259 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325772 PEPMASS=618.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 359.1153 Da; putative annotation: N/A; putative formula: C14H21N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325772 SCANS=4233 82.028503 26.0 85.6866 24.0 93.605698 25.0 94.059402 21.0 99.2742 24.0 113.035202 25.0 116.070503 70.0 127.050003 32.0 128.033997 999.0 130.085999 466.0 130.0952 38.0 180.103195 29.0 197.128204 122.0 210.042694 27.0 223.088699 21.0 223.106995 126.0 226.119293 41.0 227.104095 66.0 241.118607 197.0 259.129913 569.0 296.198486 28.0 340.188812 133.0 358.198486 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325773 PEPMASS=356.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325773 SCANS=4234 126.090698 19.0 130.0858 98.0 161.095901 21.0 163.111496 883.0 169.0858 10.0 191.106598 25.0 276.196686 79.0 294.208313 13.0 320.186615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325774 PEPMASS=523.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 348.0991 Da; putative annotation: N/A; putative formula: C13H20N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325774 SCANS=4235 54.0564 20.0 59.012901 68.0 61.281601 23.0 61.987598 298.0 68.4142 25.0 71.013298 46.0 72.9925 56.0 85.028999 236.0 86.5214 27.0 95.013802 117.0 113.0243 999.0 123.501503 26.0 135.2146 30.0 141.001907 137.0 175.024597 415.0 196.100098 29.0 198.059402 145.0 218.989197 36.0 284.096588 433.0 387.991791 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325775 PEPMASS=642.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 463.4368 Da; putative annotation: N/A; putative formula: C26H53N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIPID_STD_MIX_FDR_1_2mix_all_10_CE20_neg:scan:6047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325775 SCANS=4236 59.012501 369.0 61.417999 31.0 61.970501 32.0 71.012604 270.0 73.389999 60.0 76.693001 29.0 89.0233 618.0 96.129402 31.0 101.0233 299.0 113.023499 158.0 119.033997 333.0 128.039597 34.0 132.831497 32.0 143.034805 54.0 149.045502 41.0 179.055893 171.0 199.170807 39.0 216.527893 33.0 308.833099 32.0 480.376892 50.0 480.441315 999.0 636.834473 41.0 642.39563 46.0 642.495178 941.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325776 PEPMASS=814.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 635.6203 Da; putative annotation: N/A; putative formula: C37H77N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325776 SCANS=4237 58.004902 13.0 59.012699 965.0 71.012802 632.0 72.991997 18.0 73.028503 20.0 83.012802 20.0 85.028503 37.0 87.007797 31.0 89.023499 999.0 95.013 27.0 101.023598 689.0 113.023697 287.0 119.034401 258.0 131.034393 40.0 143.034607 43.0 149.045395 24.0 161.045502 27.0 179.055801 33.0 282.279785 116.0 309.280792 12.0 323.331512 105.0 351.328186 16.0 369.337494 36.0 394.368286 29.0 634.615601 268.0 652.626282 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325777 PEPMASS=333.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 154.0972 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:6861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325777 SCANS=4238 59.012402 856.0 71.012398 286.0 78.121696 47.0 78.957397 61.0 79.822899 47.0 85.027802 63.0 87.007202 480.0 88.039001 65.0 89.022797 511.0 101.022903 300.0 110.974098 55.0 113.023003 151.0 116.926903 67.0 119.033302 252.0 141.016098 55.0 153.090103 358.0 168.912796 82.0 169.009705 217.0 193.0457 45.0 217.002106 49.0 222.820297 80.0 250.257401 49.0 250.922501 50.0 251.005798 122.0 332.760193 82.0 333.082397 81.0 333.154907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325778 PEPMASS=614.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 272.2831 Da; putative annotation: N/A; putative formula: C12H32N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:28M.N18:scan:14127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325778 SCANS=4239 57.033901 32.0 58.029099 25.0 59.0126 38.0 59.014198 32.0 84.044403 206.0 100.039001 52.0 225.220596 16.0 225.223694 17.0 239.236404 205.0 239.252197 16.0 268.264496 44.0 280.262787 28.0 294.278412 265.0 296.259613 33.0 296.264801 15.0 300.289612 103.0 300.302002 21.0 310.274506 334.0 310.292511 17.0 324.288086 26.0 328.283905 189.0 328.300507 14.0 342.299286 999.0 343.306213 50.0 343.313812 13.0 536.504883 22.0 536.512024 24.0 554.515808 178.0 554.530212 16.0 555.510986 14.0 555.52301 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325779 PEPMASS=475.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.1047 Da; putative annotation: N/A; putative formula: C15H16N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325779 SCANS=4240 61.988602 21.0 71.014297 51.0 72.017403 11.0 72.993599 37.0 73.029999 50.0 85.030098 269.0 86.033401 74.0 89.024902 18.0 95.014503 96.0 96.017799 35.0 101.025002 12.0 113.0252 815.0 114.028603 279.0 115.004402 31.0 116.007896 13.0 131.035797 27.0 133.015305 68.0 134.018707 21.0 175.026199 272.0 176.029495 127.0 191.109406 56.0 192.112793 98.0 193.037201 24.0 194.040298 11.0 236.103104 11.0 411.133392 24.0 412.136688 999.0 435.091187 12.0 455.098785 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325780 PEPMASS=463.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 268.0793 Da; putative annotation: N/A; putative formula: C7H4N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:5478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325780 SCANS=4241 59.012798 17.0 71.012703 16.0 72.991798 14.0 75.0075 76.0 87.0075 24.0 89.023102 27.0 96.0084 17.0 101.023102 12.0 103.002701 17.0 112.984497 43.0 113.0233 23.0 113.034103 13.0 119.5812 11.0 128.034195 44.0 129.018295 54.0 130.991302 43.0 150.997299 22.0 177.0392 39.0 193.034897 40.0 194.037796 26.0 195.050201 999.0 195.070999 19.0 196.053894 36.0 204.550507 13.0 218.895599 22.0 233.046799 11.0 267.069214 18.0 288.988098 13.0 309.649689 12.0 374.119904 19.0 462.9841 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325781 PEPMASS=837.899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.8637 Da; putative annotation: N/A; putative formula: C14H15NO16S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325781 SCANS=4242 59.013802 269.0 71.014 562.0 71.028198 28.0 72.993301 463.0 73.029602 84.0 75.008904 441.0 79.0728 27.0 83.013901 62.0 84.300201 36.0 85.029701 499.0 87.008904 169.0 89.024597 147.0 89.407997 28.0 95.014 124.0 99.009003 271.0 101.024597 62.0 101.418999 33.0 103.003899 160.0 105.431396 31.0 110.606201 33.0 111.009003 37.0 111.685898 30.0 113.024597 999.0 113.028 21.0 113.960197 31.0 114.028099 48.0 115.003899 100.0 117.019402 37.0 131.035294 71.0 134.470306 33.0 143.707901 36.0 157.014404 43.0 175.024994 139.0 193.035797 288.0 195.291199 31.0 217.208893 142.0 247.928299 36.0 351.057404 241.0 455.108307 31.0 485.135101 35.0 837.396179 179.0 838.392212 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325782 PEPMASS=1434.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 1107.1705 Da; putative annotation: N/A; putative formula: C76H150N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325782 SCANS=4243 51.8554 42.0 55.429798 37.0 57.838902 37.0 58.117901 43.0 61.8587 36.0 61.995098 35.0 65.506798 34.0 66.416199 34.0 67.462303 36.0 77.296997 37.0 80.412003 36.0 83.049797 116.0 87.528397 45.0 89.024101 114.0 95.872597 40.0 100.618698 40.0 103.450104 39.0 109.029602 66.0 121.029404 229.0 125.024399 88.0 147.045395 69.0 166.998703 72.0 169.013901 280.0 169.072693 41.0 179.071396 159.0 191.034805 102.0 193.014099 47.0 205.050201 57.0 205.086899 810.0 206.090805 122.0 228.643799 46.0 235.024399 79.0 249.040604 151.0 259.994904 54.0 261.003906 370.0 293.030914 158.0 299.941711 48.0 327.123596 999.0 328.127014 234.0 366.255096 47.0 477.177185 351.0 478.17981 53.0 580.744385 44.0 626.123901 46.0 672.29718 55.0 843.375671 51.0 869.093079 45.0 1394.585205 58.0 1405.609253 51.0 1433.086304 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325783 PEPMASS=1039.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bellericagenin B (delta mass: 520.3198 Da; putative annotation: N/A; putative formula: C34H48S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8347:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325783 SCANS=4244 377.284912 12.0 407.297791 68.0 455.319611 10.0 457.33429 27.0 473.328613 13.0 489.32309 19.0 501.322113 23.0 519.33429 999.0 520.337524 155.0 1039.670776 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325784 PEPMASS=425.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 84.0204 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325784 SCANS=4245 55.0186 79.0 56.688301 18.0 57.034302 50.0 58.005798 71.0 59.013599 765.0 59.016998 28.0 59.383801 15.0 64.1959 15.0 69.034401 46.0 71.009201 35.0 71.013702 999.0 72.992996 132.0 73.029404 255.0 76.636398 15.0 77.2118 21.0 81.034203 28.0 82.888603 18.0 83.013603 134.0 85.029198 173.0 87.0084 79.0 89.0242 571.0 95.013397 50.0 97.029503 219.0 99.008598 57.0 101.0243 761.0 113.0242 258.0 115.039597 64.0 116.483498 18.0 119.034698 231.0 119.043098 25.0 125.024002 51.0 130.781006 19.0 131.034698 54.0 137.986603 18.0 143.034393 155.0 149.0457 32.0 157.750595 17.0 161.045197 353.0 179.055695 290.0 218.440796 38.0 218.462708 16.0 221.066406 764.0 238.070099 18.0 243.574707 17.0 263.076813 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325785 PEPMASS=535.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 268.3042 Da; putative annotation: N/A; putative formula: C16H36N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325785 SCANS=4246 135.029495 462.0 135.054398 10.0 136.032806 12.0 267.071808 999.0 268.075012 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325786 PEPMASS=511.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 375.9872 Da; putative annotation: N/A; putative formula: C21H12O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325786 SCANS=4247 78.957703 30.0 92.023903 19.0 101.022499 18.0 105.539101 11.0 113.022598 36.0 124.006203 11.0 135.029404 999.0 150.0401 18.0 157.011398 237.0 159.927094 41.0 177.937103 14.0 198.9384 13.0 206.959503 10.0 216.949097 12.0 217.932907 93.0 218.940308 32.0 221.928101 58.0 222.937302 49.0 235.943497 64.0 264.9487 13.0 267.072113 115.0 282.081787 23.0 289.053192 295.0 349.073212 12.0 353.973297 60.0 354.978088 25.0 371.980896 197.0 372.029114 17.0 429.122986 118.0 451.105286 384.0 467.016907 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325787 PEPMASS=413.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 238.1572 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325787 SCANS=4248 57.033699 131.0 57.0341 159.0 59.013 195.0 59.0135 212.0 59.013901 141.0 71.012497 276.0 71.0131 459.0 71.013603 548.0 71.014198 394.0 71.014801 215.0 72.992104 196.0 72.992699 266.0 72.993301 216.0 75.007202 189.0 75.007797 347.0 75.0084 491.0 75.009003 424.0 75.009598 254.0 85.027901 307.0 85.028603 541.0 85.029404 727.0 85.030098 587.0 85.0308 346.0 87.008499 140.0 87.009201 131.0 95.013199 137.0 95.014099 155.0 96.958099 256.0 96.959 469.0 96.9599 657.0 96.9608 557.0 96.9618 332.0 99.007301 141.0 99.008202 222.0 99.009102 230.0 99.010101 148.0 113.021896 375.0 113.023003 701.0 113.024101 999.0 113.025299 872.0 113.026398 529.0 113.027603 213.0 237.1436 277.0 237.147003 455.0 237.150497 510.0 237.1539 353.0 237.157394 187.0 413.208008 165.0 413.216003 210.0 413.223907 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325788 PEPMASS=462.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metoprolol acid (delta mass: 195.9547 Da; putative annotation: N/A; putative formula: C2H4N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325788 SCANS=4249 106.041702 282.0 107.0495 280.0 114.0914 11.0 121.065102 189.0 123.044197 26.0 156.990097 35.0 173.472504 19.0 188.994797 48.0 222.148697 999.0 266.138397 281.0 304.094086 62.0 364.11499 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325789 PEPMASS=645.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 320.2202 Da; putative annotation: N/A; putative formula: C16H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3241:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325789 SCANS=4250 183.000702 63.0 197.026993 52.0 198.028702 52.0 293.055389 134.0 324.699005 41.0 324.946014 42.0 325.185394 999.0 326.181488 101.0 624.062622 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325790 PEPMASS=735.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Violaceic acid (delta mass: 448.1409 Da; putative annotation: N/A; putative formula: C22H29N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3137:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325790 SCANS=4251 74.022102 30.0 102.927399 68.0 106.317497 34.0 137.023697 179.0 139.801804 42.0 173.023102 73.0 211.044601 51.0 233.039795 67.0 243.068207 77.0 244.065796 60.0 255.029404 170.0 286.477814 96.0 287.055389 999.0 288.060486 64.0 297.328186 118.0 307.003693 70.0 531.105774 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325791 PEPMASS=300.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 116.0182 Da; putative annotation: N/A; putative formula: C8H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325791 SCANS=4252 59.013199 42.0 63.9618 21.0 64.969704 41.0 73.028999 11.0 79.956703 12.0 92.0504 33.0 93.034599 23.0 105.996696 13.0 107.050301 56.0 109.065804 16.0 118.066299 45.0 120.081902 291.0 122.0373 54.0 123.045502 32.0 127.058701 11.0 137.024399 28.0 141.001694 332.0 164.071793 347.0 164.927505 14.0 165.0746 13.0 170.035599 18.0 171.029694 12.0 171.048599 267.0 176.997696 20.0 184.043793 232.0 185.046997 11.0 197.003601 25.0 198.059601 76.0 213.092606 14.0 214.054199 19.0 215.060104 26.0 228.033707 999.0 229.036804 56.0 229.143906 26.0 241.040207 12.0 241.144608 26.0 255.160004 11.0 281.174896 13.0 299.150085 23.0 299.18631 95.0 300.054688 109.0 300.090912 42.0 300.188293 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325792 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325792 SCANS=4253 57.033798 45.0 59.013199 251.0 71.013397 119.0 72.992401 16.0 73.028801 20.0 74.0242 376.0 75.008202 154.0 85.029099 666.0 87.0084 149.0 89.023903 53.0 95.013603 152.0 96.959801 261.0 98.955803 19.0 99.008499 250.0 103.003502 66.0 107.0504 23.0 111.008797 486.0 112.012199 18.0 113.024399 999.0 114.027802 20.0 115.003197 50.0 117.019402 82.0 124.007301 28.0 129.019501 96.0 131.0345 23.0 135.045197 627.0 136.048203 23.0 140.035904 20.0 144.066605 976.0 146.960907 98.0 149.986603 249.0 162.021606 15.0 164.034805 17.0 173.009201 20.0 174.955994 230.0 175.025406 111.0 178.073807 46.0 191.019699 498.0 191.037292 17.0 192.023407 26.0 200.002594 18.0 227.996094 19.0 243.992706 16.0 254.880005 24.0 268.026398 79.0 282.875885 31.0 310.09491 15.0 311.043915 26.0 311.080414 24.0 311.121887 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325793 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325793 SCANS=4254 87.544197 17.0 100.3358 16.0 133.013199 43.0 139.885498 20.0 150.040497 999.0 266.087708 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325794 PEPMASS=579.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.2175 Da; putative annotation: N/A; putative formula: C27H32OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325794 SCANS=4255 54.893002 13.0 59.013599 26.0 71.013702 53.0 75.008598 30.0 83.860397 14.0 85.029404 64.0 95.013603 32.0 99.008797 19.0 99.065903 14.0 103.0037 49.0 113.024399 505.0 113.030701 11.0 129.018402 20.0 145.1689 16.0 175.024704 432.0 186.050797 13.0 200.690994 15.0 243.012894 19.0 243.307907 13.0 258.169189 15.0 270.861694 16.0 335.189209 13.0 335.222992 999.0 396.018707 16.0 403.210297 209.0 415.517609 19.0 511.254211 202.0 533.239075 32.0 553.073792 16.0 579.242004 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325795 PEPMASS=635.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 460.1841 Da; putative annotation: N/A; putative formula: C23H28N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325795 SCANS=4256 57.034199 16.0 58.005699 11.0 59.0135 60.0 68.434097 12.0 71.013702 42.0 72.992996 20.0 73.029198 17.0 75.008499 47.0 85.029297 197.0 89.024399 29.0 92.061996 21.0 95.013802 93.0 99.008301 60.0 99.893204 13.0 103.003799 67.0 113.016098 17.0 113.024399 999.0 113.032402 24.0 117.019096 31.0 129.019196 23.0 131.035004 17.0 135.045197 13.0 145.061798 274.0 151.076401 13.0 157.013901 20.0 175.024597 460.0 175.039993 20.0 180.952393 14.0 193.035095 283.0 195.047607 29.0 195.051895 12.0 195.066101 843.0 198.697998 13.0 263.103912 271.0 371.09729 303.0 371.137512 38.0 386.482086 14.0 426.04599 15.0 556.688782 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325796 PEPMASS=543.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 217.0949 Da; putative annotation: N/A; putative formula: C9H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325796 SCANS=4257 50.892101 38.0 60.029499 49.0 84.705101 48.0 85.029404 253.0 89.092003 42.0 95.013603 66.0 98.733803 41.0 99.008698 86.0 103.003197 77.0 113.0243 999.0 117.590599 40.0 122.927101 49.0 124.993202 49.0 144.030106 163.0 150.055801 227.0 175.024399 349.0 216.086594 71.0 224.471405 50.0 320.832397 55.0 326.088287 671.0 395.805389 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325797 PEPMASS=569.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 33.0004 Da; putative annotation: N/A; putative formula: C3H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_16.12:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325797 SCANS=4258 237.221497 316.0 250.263306 13.0 253.251205 25.0 254.248199 118.0 255.231903 81.0 263.237701 107.0 266.247711 30.0 268.265106 29.0 280.264893 664.0 294.241608 13.0 296.259186 111.0 298.27121 14.0 391.234894 39.0 488.483002 149.0 504.478699 116.0 506.494293 198.0 536.50238 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325798 PEPMASS=231.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyacetophenone (delta mass: 79.9599 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_14_Top10_posneg_neg:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325798 SCANS=4259 79.956703 23.0 79.957001 38.0 79.957397 45.0 79.957703 33.0 96.9599 21.0 96.960297 22.0 108.020897 28.0 108.0214 46.0 108.022003 52.0 108.022499 36.0 109.028099 31.0 109.028603 71.0 109.029198 114.0 109.029701 128.0 109.030296 88.0 109.0308 45.0 109.048599 22.0 109.049202 23.0 111.0084 23.0 111.008904 27.0 123.008301 24.0 123.009003 29.0 123.009598 21.0 124.0159 28.0 124.016502 40.0 124.017197 35.0 136.0168 24.0 151.036102 25.0 151.037003 72.0 151.037903 256.0 151.038803 576.0 151.039597 922.0 151.040497 999.0 151.041397 677.0 151.042297 351.0 151.043198 103.0 151.044006 30.0 151.057205 21.0 151.058105 44.0 151.059006 69.0 151.059906 75.0 151.060699 50.0 151.0616 25.0 151.076599 23.0 230.993393 40.0 230.995102 79.0 230.996704 121.0 230.998398 116.0 231.000107 73.0 231.001694 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325799 PEPMASS=385.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 59.9501 Da; putative annotation: N/A; putative formula: CO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:16398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325799 SCANS=4260 84.9384 13.0 116.927902 13.0 136.910202 19.0 160.841507 13.0 170.005203 23.0 183.011993 295.0 184.009094 29.0 185.009003 55.0 190.848602 19.0 197.029099 25.0 208.824799 10.0 239.070099 11.0 325.1828 999.0 327.179108 257.0 339.203888 61.0 346.899689 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325800 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.0583 Da; putative annotation: N/A; putative formula: C10H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325800 SCANS=4261 52.319099 76.0 58.490799 67.0 59.013599 83.0 72.992996 174.0 73.2136 68.0 80.558601 74.0 81.860497 98.0 85.029503 201.0 89.023903 101.0 92.0625 104.0 95.013603 105.0 103.655098 88.0 113.024399 999.0 130.974594 86.0 145.032898 210.0 163.202393 74.0 175.025208 236.0 190.051102 659.0 193.0354 445.0 212.103897 95.0 236.773193 87.0 324.566101 82.0 366.076813 109.0 366.121887 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325801 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 2.3398 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S070:scan:10698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325801 SCANS=4262 109.031799 158.0 113.023499 25.0 124.020103 39.0 125.096397 118.0 138.061005 83.0 143.045395 14.0 149.059402 29.0 175.022095 62.0 175.043594 46.0 176.031906 47.0 177.031097 86.0 203.082108 33.0 236.079803 72.0 237.081604 36.0 267.131195 142.0 297.138 40.0 311.131714 103.0 311.140411 62.0 312.022003 41.0 313.1185 104.0 314.069885 83.0 315.151215 999.0 316.0867 62.0 316.105499 125.0 316.154694 527.0 317.030396 268.0 317.058685 124.0 317.080902 42.0 317.113403 353.0 317.157715 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325802 PEPMASS=375.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Camptothecin (delta mass: 28.0049 Da; putative annotation: N/A; putative formula: N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325802 SCANS=4263 173.533401 20.0 173.552505 15.0 303.122803 999.0 304.126312 64.0 329.086792 445.0 329.158905 25.0 330.089996 36.0 331.117798 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325803 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325803 SCANS=4264 55.018398 12.0 57.034 16.0 58.005299 45.0 59.013199 250.0 69.033997 37.0 71.013397 495.0 72.992699 61.0 73.028999 56.0 75.008499 13.0 81.034401 17.0 83.013496 41.0 85.029198 135.0 87.008301 55.0 89.0242 440.0 91.0187 157.0 93.034401 141.0 95.013702 60.0 96.257301 13.0 97.029198 54.0 99.008904 22.0 101.024399 317.0 107.050102 32.0 108.021698 15.0 109.029404 18.0 113.024498 176.0 119.013702 65.0 119.034897 245.0 121.029503 179.0 125.024399 169.0 131.035004 40.0 133.029404 55.0 137.024399 110.0 143.0345 56.0 149.045807 15.0 151.0401 999.0 158.598007 10.0 161.024597 120.0 161.045502 53.0 176.575607 12.0 179.055801 90.0 221.066696 119.0 222.366302 12.0 238.109299 12.0 245.065994 16.0 263.077209 38.0 323.098206 109.0 339.971191 13.0 439.162689 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325804 PEPMASS=627.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.2103 Da; putative annotation: N/A; putative formula: C24H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325804 SCANS=4265 56.504299 18.0 59.012402 502.0 71.012497 415.0 73.173897 19.0 77.323997 19.0 85.028099 32.0 87.0075 36.0 89.023003 999.0 91.865196 74.0 95.012901 21.0 101.023102 366.0 105.156097 24.0 113.0233 296.0 119.033798 305.0 119.048698 55.0 121.064796 183.0 131.033905 42.0 143.034103 107.0 149.044098 28.0 161.044693 101.0 179.055298 393.0 187.667892 22.0 199.567093 27.0 223.262802 20.0 231.1017 21.0 301.970612 25.0 365.1763 57.0 383.187286 74.0 401.194489 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325805 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 330.1836 Da; putative annotation: N/A; putative formula: C13H26N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325805 SCANS=4266 59.012501 819.0 71.012398 423.0 72.9916 805.0 73.028 244.0 73.6063 58.0 73.7724 58.0 75.007401 99.0 76.25 69.0 76.426498 67.0 85.028 612.0 87.007401 102.0 89.022903 330.0 90.8778 70.0 95.012199 113.0 98.261597 86.0 101.023102 324.0 103.002403 504.0 113.023003 999.0 121.596199 64.0 131.033493 153.0 133.013 94.0 157.013 99.0 190.039093 90.0 193.034698 682.0 275.961914 70.0 286.343811 94.0 303.196686 86.0 325.352509 94.0 523.216797 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325806 PEPMASS=1701.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 813.4869 Da; putative annotation: N/A; putative formula: C55H63N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_2:scan:5371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325806 SCANS=4267 147.560196 17.0 160.927505 16.0 173.416306 30.0 178.021698 19.0 182.905701 20.0 202.078796 139.0 220.843994 18.0 231.971497 20.0 241.012207 34.0 283.265015 45.0 305.249207 75.0 419.258087 66.0 563.378906 21.0 581.309082 50.0 725.507874 30.0 887.565918 999.0 888.578186 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325807 PEPMASS=551.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 205.0378 Da; putative annotation: N/A; putative formula: C10H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325807 SCANS=4268 78.957497 714.0 93.124001 10.0 96.968002 241.0 134.045303 37.0 135.029404 12.0 138.978104 12.0 150.978607 32.0 192.988602 17.0 210.999695 41.0 219.767807 16.0 221.5578 13.0 289.387207 12.0 346.053802 999.0 347.054199 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325808 PEPMASS=613.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.0632 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325808 SCANS=4269 52.3372 29.0 56.552399 30.0 57.738201 32.0 59.013199 66.0 67.696297 33.0 68.058701 36.0 68.633003 35.0 70.4786 34.0 71.061699 31.0 78.514801 36.0 81.513802 40.0 83.050003 436.0 86.817703 37.0 89.024101 68.0 91.914803 55.0 93.034203 46.0 107.671097 42.0 109.029503 66.0 120.994904 36.0 121.029602 390.0 121.589897 40.0 123.009003 33.0 141.935699 39.0 147.044907 72.0 154.422104 42.0 164.226303 40.0 169.014008 92.0 180.517197 41.0 189.091904 428.0 194.202301 41.0 205.0867 712.0 206.090393 78.0 310.802704 39.0 311.12851 999.0 312.132812 308.0 327.123505 150.0 338.0159 44.0 368.544891 42.0 463.141205 53.0 473.159485 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325809 PEPMASS=811.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Afzelechin (delta mass: 538.1673 Da; putative annotation: N/A; putative formula: C22H22N10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8208:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325809 SCANS=4270 97.029701 20.0 123.0438 13.0 125.024597 28.0 133.029602 19.0 137.023605 129.0 147.043106 13.0 187.075897 19.0 189.057602 15.0 205.085495 46.0 229.085602 59.0 255.065994 27.0 273.077209 999.0 274.079987 34.0 405.120087 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325810 PEPMASS=827.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 490.162 Da; putative annotation: N/A; putative formula: C20H30N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8288:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325810 SCANS=4271 93.034103 15.0 111.043999 42.0 113.021004 19.0 155.032806 40.0 156.034393 22.0 163.039993 229.0 173.0448 999.0 191.054398 78.0 229.021606 14.0 237.009094 36.0 240.685806 21.0 257.07431 13.0 270.065002 26.0 283.018799 18.0 284.029999 19.0 303.049194 18.0 337.092285 332.0 363.105011 34.0 377.048309 25.0 389.014313 22.0 393.0466 15.0 396.203613 16.0 489.138092 16.0 569.191711 13.0 713.131592 13.0 714.133179 18.0 735.138489 13.0 810.249573 12.0 827.249512 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325811 PEPMASS=346.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-65:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325811 SCANS=4272 59.669102 14.0 82.029999 16.0 98.024597 201.0 100.004097 14.0 124.040199 20.0 126.019501 36.0 126.055702 23.0 142.050705 31.0 171.102905 23.0 175.113007 14.0 185.118393 16.0 201.113297 17.0 257.045898 12.0 257.191406 10.0 258.148987 53.0 284.129791 17.0 284.166412 17.0 301.181305 41.0 302.139587 999.0 302.17511 69.0 303.143005 178.0 303.17691 11.0 304.149994 13.0 327.217987 14.0 345.227814 169.0 346.165588 553.0 346.227112 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325812 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 128.0835 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325812 SCANS=4273 50.696999 28.0 52.256302 33.0 57.0345 28.0 59.0112 64.0 59.013901 999.0 59.763802 28.0 70.489197 29.0 71.0103 44.0 71.013901 419.0 73.029602 33.0 78.959 59.0 79.946404 28.0 85.029602 101.0 86.567398 38.0 89.024597 199.0 91.462303 76.0 96.959999 71.0 99.081596 454.0 101.024498 175.0 113.024597 76.0 119.035004 95.0 127.076401 83.0 145.087097 714.0 160.053696 43.0 173.503403 36.0 206.2659 42.0 258.604889 42.0 307.140198 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325813 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082794:20101205_29_neg_32:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325813 SCANS=4274 59.0144 349.0 61.999901 18.0 66.0877 15.0 67.825302 15.0 71.014297 183.0 71.337997 20.0 73.0299 91.0 73.240997 16.0 74.536499 18.0 78.130997 16.0 83.014198 51.0 85.029999 146.0 87.009201 91.0 87.046204 24.0 89.0186 28.0 89.024902 666.0 91.040398 269.0 95.014397 61.0 97.030098 29.0 98.712097 16.0 101.024803 999.0 102.2938 18.0 109.928902 53.0 113.024696 678.0 113.676903 18.0 113.947197 16.0 115.0392 27.0 119.0354 282.0 119.994003 17.0 124.715302 19.0 125.024597 66.0 131.035004 130.0 141.312897 17.0 143.0354 489.0 149.0457 39.0 149.767502 19.0 159.029694 43.0 161.045593 517.0 179.056 315.0 193.835297 21.0 196.932999 46.0 238.011002 21.0 253.092102 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325814 PEPMASS=489.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 340.1315 Da; putative annotation: N/A; putative formula: C13H28N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:10189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325814 SCANS=4275 51.8913 54.0 53.1497 52.0 57.889099 50.0 59.013 458.0 60.194599 52.0 61.7351 60.0 63.272099 66.0 64.381104 60.0 65.679001 53.0 66.588097 50.0 68.6036 55.0 69.013603 50.0 71.0131 429.0 72.960999 63.0 83.049599 219.0 85.028999 117.0 85.662399 62.0 86.140099 56.0 86.560898 55.0 89.023804 999.0 90.204399 60.0 91.914902 89.0 92.8564 58.0 93.034302 86.0 93.905098 72.0 96.568497 57.0 99.0448 79.0 101.024002 104.0 103.328796 63.0 113.0242 158.0 121.029198 77.0 121.2528 64.0 122.001099 73.0 125.024101 162.0 131.035004 87.0 149.045197 211.0 153.329407 64.0 169.014099 208.0 178.091599 77.0 189.091995 349.0 205.087097 147.0 219.924805 71.0 235.645706 62.0 243.272095 67.0 295.133301 133.0 300.998688 181.0 327.12439 124.0 331.799988 62.0 342.125793 67.0 399.007385 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325815 PEPMASS=644.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 303.8111 Da; putative annotation: N/A; putative formula: H9O-1P9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325815 SCANS=4276 52.6707 20.0 59.012501 195.0 61.9869 33.0 66.175903 228.0 71.012497 90.0 74.705399 20.0 75.869698 21.0 78.917397 210.0 78.957703 465.0 80.915604 46.0 83.049103 29.0 83.830597 20.0 89.022903 214.0 96.968498 64.0 101.023201 160.0 101.927696 21.0 113.022903 87.0 119.0336 141.0 131.809601 22.0 133.892303 21.0 137.096405 46.0 143.034195 38.0 152.9944 252.0 161.044998 43.0 163.075195 36.0 179.054901 284.0 181.086502 203.0 190.764801 21.0 233.171402 21.0 249.507507 22.0 253.217499 35.0 255.232101 131.0 279.233002 186.0 281.248596 287.0 282.252991 32.0 283.265808 237.0 284.267487 34.0 303.232086 146.0 311.222687 22.0 321.210785 20.0 341.108704 999.0 360.230804 22.0 399.069489 38.0 480.312012 97.0 503.055206 87.0 581.556824 28.0 644.395081 43.0 644.503479 442.0 644.596924 36.0 645.389221 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325816 PEPMASS=505.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 326.3839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325816 SCANS=4277 59.012402 345.0 71.012299 59.0 84.988998 15.0 89.022797 187.0 94.923599 50.0 97.714897 13.0 101.022903 58.0 113.0233 50.0 116.971497 13.0 118.968201 13.0 119.033501 90.0 143.033798 44.0 149.044495 15.0 161.0448 34.0 177.091202 45.0 179.055603 285.0 221.083893 11.0 242.175705 13.0 255.233704 11.0 277.216003 11.0 279.231995 41.0 281.247986 143.0 341.108185 999.0 363.090912 102.0 407.082092 13.0 423.109802 27.0 445.097107 13.0 445.368896 42.0 505.051086 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325817 PEPMASS=505.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.7911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325817 SCANS=4278 59.012501 349.0 66.063904 15.0 66.065697 72.0 71.012398 58.0 89.022903 225.0 94.923698 10.0 101.023102 88.0 113.023201 46.0 119.0336 112.0 131.0336 12.0 143.033493 39.0 149.044495 11.0 161.044907 86.0 177.0914 37.0 179.054596 319.0 180.058701 29.0 196.037201 13.0 224.068207 27.0 242.175903 30.0 255.231903 14.0 267.232391 94.0 277.218292 11.0 279.232208 33.0 281.248108 613.0 308.267395 14.0 309.279785 41.0 341.10849 999.0 341.126099 14.0 342.111908 218.0 363.091614 112.0 364.093994 27.0 423.109985 25.0 445.092896 13.0 445.36911 30.0 505.358185 11.0 505.390594 12.0 505.428314 10.0 505.498413 24.0 506.285889 54.0 506.3237 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325818 PEPMASS=841.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 338.1161 Da; putative annotation: N/A; putative formula: C13H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325818 SCANS=4279 51.489601 53.0 59.012501 948.0 60.085098 58.0 71.012398 688.0 73.028099 146.0 85.028099 117.0 87.0075 118.0 89.023102 924.0 91.862503 74.0 92.7882 58.0 95.526199 60.0 97.028297 85.0 101.023201 999.0 105.330597 51.0 113.0233 382.0 119.033897 453.0 125.0233 410.0 131.033997 245.0 143.034103 143.0 161.044907 217.0 177.649902 59.0 179.055496 232.0 187.185699 68.0 189.303604 63.0 213.9785 60.0 221.0672 252.0 263.079987 70.0 283.096497 61.0 323.0979 122.0 339.793091 62.0 340.096313 217.0 351.043701 59.0 355.11969 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325819 PEPMASS=799.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ergothioneine (delta mass: 571.206 Da; putative annotation: N/A; putative formula: C21H39N3O11P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E2_NEG:scan:134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325819 SCANS=4280 57.9743 197.0 64.017799 12.0 71.989998 12.0 96.778603 24.0 96.997704 21.0 98.0056 999.0 125.016296 663.0 169.006393 181.0 214.064804 21.0 228.080399 276.0 251.042404 58.0 295.03241 19.0 339.0224 77.0 398.095093 45.0 457.168304 29.0 511.123199 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325820 PEPMASS=752.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 573.5125 Da; putative annotation: N/A; putative formula: C37H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:9830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325820 SCANS=4281 59.012501 999.0 63.025902 37.0 69.032997 40.0 71.012497 595.0 71.245201 54.0 71.248703 87.0 72.9916 75.0 83.012299 46.0 85.028099 98.0 87.007301 50.0 89.023102 374.0 101.023201 270.0 112.0429 44.0 113.022598 143.0 119.0336 199.0 124.053001 39.0 143.033905 58.0 179.055298 82.0 185.156403 43.0 251.237305 55.0 322.275208 154.0 406.207794 53.0 439.981201 42.0 557.14917 43.0 572.504517 352.0 590.512817 165.0 752.569519 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325821 PEPMASS=350.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 175.0638 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325821 SCANS=4282 57.0341 141.0 59.013 168.0 59.013401 208.0 59.013901 153.0 71.012299 289.0 71.012901 507.0 71.013397 675.0 71.014 538.0 71.014603 316.0 72.991501 172.0 72.992104 324.0 72.992699 467.0 72.993301 414.0 72.993797 253.0 75.008102 134.0 75.008698 143.0 85.027702 245.0 85.028503 465.0 85.029198 675.0 85.0299 606.0 85.030701 375.0 85.031403 162.0 87.008202 189.0 87.009003 195.0 87.009804 127.0 95.012703 128.0 95.013603 170.0 95.014503 134.0 99.008102 144.0 99.009003 171.0 103.003197 133.0 113.021698 333.0 113.022903 662.0 113.024002 999.0 113.025101 945.0 113.026299 595.0 113.027397 271.0 130.064896 169.0 130.066299 187.0 130.067703 127.0 174.052994 235.0 174.055206 349.0 174.057404 320.0 174.059494 198.0 193.028305 130.0 193.030807 321.0 193.033295 528.0 193.035904 588.0 193.038406 404.0 193.041 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325822 PEPMASS=543.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol (delta mass: 272.1122 Da; putative annotation: N/A; putative formula: C10H16N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8470:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325822 SCANS=4283 91.055603 16.0 99.953697 14.0 108.019203 12.0 109.0308 65.0 121.028603 24.0 134.047501 30.0 135.044495 261.0 147.040604 36.0 149.061996 29.0 154.021393 31.0 197.0504 23.0 203.108795 11.0 229.086395 10.0 252.039902 61.0 253.049606 26.0 254.014603 25.0 268.053406 12.0 269.080292 34.0 270.085114 80.0 271.098114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325823 PEPMASS=242.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 76.0156 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325823 SCANS=4284 70.028297 11.0 73.972504 10.0 81.0205 163.0 82.028297 56.0 82.064598 35.0 91.9431 20.0 94.028297 11.0 96.043999 15.0 108.080498 15.0 109.015503 163.0 111.080002 17.0 122.096001 50.0 133.056702 11.0 138.091095 239.0 166.065399 15.0 166.086197 999.0 184.096405 54.0 198.055695 16.0 198.093597 13.0 198.111496 22.0 210.077194 14.0 237.619995 13.0 242.102997 112.0 242.175995 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325824 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325824 SCANS=4285 55.013302 14.0 55.0191 119.0 56.9995 36.0 57.034801 243.0 59.013802 225.0 67.024399 46.0 71.013298 127.0 72.993698 521.0 73.029198 747.0 83.013298 181.0 85.029099 999.0 95.014 175.0 100.016899 57.0 101.024597 142.0 113.0233 740.0 129.017105 21.0 131.033707 108.0 157.014297 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325825 PEPMASS=689.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 362.0774 Da; putative annotation: N/A; putative formula: C15H23O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325825 SCANS=4286 59.265301 22.0 65.860703 25.0 66.158798 28.0 68.505203 24.0 69.794998 28.0 70.611198 24.0 75.4599 25.0 83.049896 128.0 87.227203 29.0 87.445702 28.0 89.024101 49.0 91.075699 31.0 91.9132 25.0 109.029503 69.0 119.050301 39.0 121.029404 201.0 125.0243 48.0 134.028198 27.0 145.029404 45.0 147.045105 77.0 163.040497 41.0 169.014404 146.0 176.666702 27.0 179.070999 87.0 196.806595 27.0 205.050903 51.0 205.087006 610.0 206.090302 55.0 211.023804 30.0 224.881393 31.0 225.243301 28.0 235.516495 29.0 257.264801 31.0 262.568512 28.0 262.917908 30.0 271.046387 44.0 288.437286 33.0 313.180511 29.0 324.476288 36.0 327.123688 999.0 328.126801 202.0 390.950104 31.0 481.544312 31.0 488.144714 35.0 518.366089 35.0 591.115295 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325826 PEPMASS=727.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 400.0967 Da; putative annotation: N/A; putative formula: C18H12N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325826 SCANS=4287 50.039398 85.0 57.001999 98.0 57.901001 79.0 58.6017 89.0 59.009899 81.0 62.8894 78.0 64.219803 78.0 64.963402 94.0 66.833099 92.0 77.398903 92.0 77.597298 94.0 81.746498 107.0 83.049896 134.0 86.2481 112.0 91.913101 105.0 101.540901 106.0 109.029503 108.0 112.985497 108.0 121.029404 127.0 131.179703 107.0 134.610504 97.0 140.024002 100.0 169.014404 131.0 179.071198 110.0 205.087097 481.0 227.069504 224.0 263.701111 130.0 327.123993 999.0 328.127106 263.0 330.395905 117.0 342.571686 119.0 349.106293 976.0 350.110107 246.0 467.537506 110.0 686.935608 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325827 PEPMASS=355.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 162.0492 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325827 SCANS=4288 47.526001 14.0 50.450401 15.0 52.2901 17.0 56.7724 14.0 59.2444 17.0 69.165298 17.0 74.934601 19.0 77.491898 18.0 78.780098 14.0 104.110001 18.0 113.862297 15.0 115.601196 15.0 122.135696 16.0 131.035706 16.0 133.528397 14.0 133.605896 15.0 134.035004 502.0 135.039307 20.0 136.047195 16.0 137.020599 34.0 142.072098 15.0 148.052902 16.0 149.061707 311.0 150.092896 15.0 151.180405 17.0 152.0047 16.0 155.032501 14.0 167.025299 23.0 169.132507 20.0 178.027603 275.0 191.029907 14.0 191.998703 17.0 192.069794 17.0 192.340195 14.0 192.876801 15.0 193.048294 999.0 193.692307 15.0 194.050201 105.0 195.145706 15.0 200.003494 14.0 203.037201 15.0 208.0569 14.0 209.078094 23.0 210.985901 15.0 219.064804 16.0 223.094498 15.0 230.093002 18.0 230.147202 18.0 295.136292 15.0 330.115112 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325828 PEPMASS=629.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 168.0178 Da; putative annotation: N/A; putative formula: C7H8N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325828 SCANS=4289 57.033401 11.0 59.013 167.0 71.013397 183.0 73.0289 92.0 83.013199 41.0 85.029198 80.0 87.008202 11.0 89.023804 92.0 97.028397 24.0 99.008698 67.0 101.023697 176.0 111.008301 21.0 113.023804 52.0 115.039803 25.0 125.0242 37.0 131.035004 12.0 165.054703 23.0 177.091995 12.0 207.065796 12.0 299.16571 999.0 461.219788 300.0 593.266296 940.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325829 PEPMASS=335.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325829 SCANS=4290 55.397202 39.0 59.013 61.0 59.623501 43.0 59.625198 47.0 63.842499 43.0 65.574501 41.0 68.964897 42.0 69.491203 46.0 71.0131 73.0 72.095802 47.0 73.028801 149.0 74.741096 45.0 77.353699 46.0 83.049797 46.0 85.0289 63.0 89.024002 81.0 92.553101 48.0 93.034103 294.0 93.816597 50.0 96.959396 56.0 99.0084 123.0 103.003304 48.0 111.044998 371.0 113.024101 91.0 114.952599 52.0 132.496307 49.0 133.014206 58.0 135.042404 50.0 137.0242 298.0 139.998795 172.0 143.034607 104.0 155.034897 258.0 156.191406 48.0 157.014099 327.0 161.045593 211.0 164.7883 54.0 173.045303 999.0 289.014893 100.0 297.617188 57.0 335.062408 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325830 PEPMASS=208.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060045:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325830 SCANS=4291 107.050201 29.0 122.037201 16.0 123.045097 65.0 131.479904 11.0 131.4841 11.0 131.517502 10.0 148.040298 12.0 149.048203 24.0 163.076294 193.0 164.071594 999.0 165.074799 10.0 190.050903 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325831 PEPMASS=790.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-diphosphate (delta mass: 348.0528 Da; putative annotation: N/A; putative formula: C14H12N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:4012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325831 SCANS=4292 344.024109 15.0 344.039703 33.0 423.995789 11.0 424.012512 11.0 442.015015 999.0 790.038879 38.0 790.070984 91.0 790.108887 46.0 790.162476 38.0 790.476196 53.0 790.535828 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325832 PEPMASS=777.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 598.2825 Da; putative annotation: N/A; putative formula: C31H42N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325832 SCANS=4293 53.2309 121.0 56.655602 113.0 59.012901 999.0 71.0131 458.0 72.368301 119.0 78.120102 128.0 89.0242 315.0 101.0242 305.0 113.024002 309.0 119.035103 285.0 125.402901 114.0 144.616196 146.0 158.9543 148.0 167.068604 134.0 179.055603 232.0 250.792297 129.0 285.599487 140.0 615.284973 266.0 670.430115 159.0 777.333313 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325833 PEPMASS=215.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-1-E230_IR002_214:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325833 SCANS=4294 58.7285 59.0 59.012199 999.0 62.054901 70.0 71.012199 826.0 79.533501 75.0 81.531998 74.0 85.027603 79.0 85.492203 80.0 89.022697 756.0 89.815697 88.0 90.891403 82.0 98.558701 86.0 101.022903 90.0 104.675499 83.0 107.040199 91.0 113.023003 369.0 127.574203 84.0 179.054901 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325834 PEPMASS=754.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 575.528 Da; putative annotation: N/A; putative formula: C37H69NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:3201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325834 SCANS=4295 52.943199 126.0 59.012299 999.0 66.093498 121.0 71.012299 556.0 84.007401 419.0 89.023003 962.0 101.022697 629.0 113.0233 174.0 119.033501 524.0 134.751205 160.0 140.942001 165.0 141.546707 144.0 197.002808 157.0 205.953903 159.0 246.428696 167.0 449.25531 175.0 574.524414 224.0 592.527405 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325835 PEPMASS=858.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 679.6124 Da; putative annotation: N/A; putative formula: C43H77N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097021_n:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325835 SCANS=4296 59.012402 991.0 61.2691 127.0 62.1586 171.0 63.430801 150.0 63.709202 176.0 70.021896 172.0 71.012299 676.0 89.022903 999.0 99.751297 168.0 101.022903 615.0 101.513901 161.0 103.725403 166.0 111.714203 171.0 113.023201 338.0 116.9272 186.0 119.033501 343.0 179.053497 207.0 285.694214 188.0 337.347809 233.0 398.990112 201.0 438.395813 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325836 PEPMASS=756.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 577.5092 Da; putative annotation: N/A; putative formula: C35H68N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325836 SCANS=4297 59.012402 902.0 71.012398 639.0 89.023003 999.0 101.023102 642.0 113.023102 291.0 119.033699 356.0 174.007401 182.0 253.215103 266.0 253.255295 197.0 255.234299 172.0 424.291199 151.0 440.842712 161.0 534.501404 175.0 576.497314 211.0 756.558289 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325837 PEPMASS=711.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 405.0611 Da; putative annotation: N/A; putative formula: C18H16NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325837 SCANS=4298 68.670502 17.0 69.196602 19.0 69.7342 18.0 70.142502 19.0 71.406898 48.0 78.957603 21.0 95.351601 20.0 96.958603 58.0 117.507896 20.0 128.033401 78.0 143.044907 86.0 158.923294 58.0 160.006195 63.0 204.721695 22.0 210.087097 27.0 254.077698 114.0 272.087494 226.0 287.174194 18.0 288.067108 47.0 306.074005 999.0 307.082489 60.0 369.102814 20.0 384.987 26.0 402.990814 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325838 PEPMASS=363.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyluric acid (delta mass: 182.0444 Da; putative annotation: N/A; putative formula: C6H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325838 SCANS=4299 69.008797 42.0 69.009102 63.0 69.009399 58.0 69.009598 36.0 79.9571 41.0 79.957397 47.0 83.024002 46.0 83.024399 138.0 83.024803 237.0 83.025101 305.0 83.025497 236.0 83.025803 137.0 83.026199 44.0 96.019402 43.0 96.019798 91.0 96.020203 143.0 96.020699 144.0 96.021103 93.0 96.021599 45.0 99.925697 52.0 99.926201 57.0 99.926598 38.0 110.036003 48.0 110.036598 39.0 122.022697 38.0 122.0233 58.0 122.024002 57.0 122.024597 36.0 138.028595 105.0 138.029297 366.0 138.030106 692.0 138.030899 999.0 138.031601 891.0 138.032394 550.0 138.033203 237.0 138.033997 71.0 139.033798 41.0 139.0345 50.0 139.035294 37.0 142.025696 40.0 142.026505 37.0 181.033401 76.0 181.0345 257.0 181.035706 469.0 181.036804 653.0 181.037994 555.0 181.039093 336.0 181.040298 136.0 181.041504 41.0 182.039993 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325839 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIHYDROXYBENZOIC ACID"" (delta mass: 164.0108 Da; putative annotation: N/A; putative formula: C8H4O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325839 SCANS=4300 50.458801 30.0 50.873699 35.0 53.129101 39.0 55.012299 36.0 60.2173 41.0 64.539398 37.0 64.636398 35.0 65.0028 70.0 65.0392 114.0 65.660004 37.0 67.018501 55.0 68.353798 37.0 75.363701 39.0 75.8395 33.0 77.5177 36.0 83.013702 70.0 86.403099 38.0 86.792 35.0 91.018799 50.0 91.058998 37.0 95.013702 89.0 97.305801 34.0 101.834702 34.0 107.013802 174.0 109.029404 565.0 112.985603 425.0 114.963402 42.0 121.861702 41.0 123.945503 39.0 125.024399 220.0 125.254501 36.0 135.008698 486.0 151.003601 448.0 151.040298 41.0 152.011398 117.0 153.019196 609.0 159.044495 57.0 163.003494 999.0 163.547699 37.0 164.836807 37.0 178.998703 177.0 189.991104 48.0 190.998199 157.0 203.034195 46.0 206.9935 232.0 227.0354 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325840 PEPMASS=505.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 330.1587 Da; putative annotation: N/A; putative formula: C19H26N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325840 SCANS=4301 71.014099 49.0 72.993401 37.0 85.0299 326.0 89.024902 12.0 95.014297 146.0 99.009399 16.0 101.024902 18.0 103.004204 15.0 113.025002 999.0 115.004204 29.0 129.020203 11.0 131.035995 33.0 133.014999 33.0 157.015305 19.0 173.474304 24.0 175.025803 367.0 193.036499 31.0 213.104599 15.0 238.112701 22.0 241.136795 15.0 253.136398 560.0 285.126495 85.0 297.126587 28.0 329.116486 44.0 393.14621 11.0 447.208588 17.0 473.159485 132.0 505.268799 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325841 PEPMASS=457.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid sulfate (delta mass: 196.06 Da; putative annotation: N/A; putative formula: C7H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325841 SCANS=4302 79.956802 277.0 80.964699 65.0 93.033997 26.0 95.050003 39.0 95.952202 35.0 96.959602 34.0 105.034401 18.0 107.050301 40.0 108.0215 11.0 109.029297 19.0 121.029503 68.0 122.037399 377.0 123.044701 38.0 124.016197 18.0 136.016495 48.0 137.024994 40.0 137.060806 842.0 138.064102 83.0 150.055801 26.0 154.0271 36.0 165.0065 19.0 180.029205 30.0 181.050598 571.0 182.054001 73.0 195.052399 23.0 217.016998 50.0 261.007385 999.0 262.010101 100.0 411.082611 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325842 PEPMASS=1534.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Arachidonoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 767.549 Da; putative annotation: N/A; putative formula: C50H73NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325842 SCANS=4303 140.011795 24.0 196.038101 19.0 259.243896 14.0 283.264496 204.0 284.268311 16.0 303.233185 326.0 304.236603 40.0 480.309692 36.0 766.540588 999.0 767.543518 270.0 792.56012 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325843 PEPMASS=363.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.0299 Da; putative annotation: N/A; putative formula: C9H5N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325843 SCANS=4304 59.0131 240.0 59.0135 371.0 59.013901 379.0 59.0144 250.0 61.9879 251.0 61.9884 294.0 61.9888 211.0 66.723801 229.0 66.724297 333.0 66.7248 301.0 66.725304 171.0 71.013 300.0 71.013603 444.0 71.014099 408.0 71.014702 251.0 87.007698 205.0 87.008499 304.0 87.009201 284.0 87.010002 174.0 89.0224 345.0 89.023201 668.0 89.024002 999.0 89.024803 947.0 89.025597 593.0 89.026398 265.0 101.023102 204.0 101.024101 292.0 101.025002 259.0 101.026001 157.0 103.920097 159.0 113.0233 238.0 113.024498 295.0 113.025597 218.0 116.927902 197.0 116.9291 208.0 119.032799 214.0 119.033997 349.0 119.035202 406.0 119.0364 288.0 147.043793 158.0 147.045502 193.0 179.053696 157.0 179.056 211.0 179.058197 170.0 184.095505 207.0 184.0979 258.0 184.100204 194.0 202.106598 247.0 202.109299 269.0 202.112106 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325844 PEPMASS=840.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU046252 Penoxsulam|2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (delta mass: 358.1844 Da; putative annotation: N/A; putative formula: C25H27P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:6976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325844 SCANS=4305 61.008999 588.0 66.009499 71.0 76.380203 40.0 81.015602 295.0 84.359001 51.0 98.205902 46.0 109.004501 61.0 141.339096 52.0 163.713699 42.0 164.033997 144.0 178.700302 45.0 179.057602 999.0 183.532806 46.0 185.0224 58.0 193.060104 298.0 195.038498 81.0 205.028397 119.0 221.985107 185.0 224.031494 71.0 240.026901 77.0 296.052704 151.0 305.052094 80.0 306.026215 66.0 307.032806 388.0 308.040192 70.0 321.048492 256.0 322.056305 300.0 336.071411 112.0 353.075012 55.0 386.016693 284.0 452.009186 207.0 482.056488 706.0 629.849915 50.0 778.657593 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325845 PEPMASS=511.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 360.2302 Da; putative annotation: N/A; putative formula: C22H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:6384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325845 SCANS=4306 59.012402 91.0 59.727299 47.0 61.729401 49.0 69.301903 74.0 69.306297 318.0 69.5606 52.0 71.012497 221.0 89.023102 83.0 89.800102 49.0 96.777901 134.0 101.023201 149.0 151.059998 999.0 303.188812 53.0 328.622894 55.0 415.966797 61.0 432.91571 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325846 PEPMASS=645.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.1474 Da; putative annotation: N/A; putative formula: C22H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325846 SCANS=4307 58.005402 76.0 59.013199 487.0 59.016201 26.0 69.033997 15.0 71.013298 828.0 72.992599 124.0 73.029198 20.0 78.958603 463.0 81.034203 88.0 83.013496 23.0 83.049896 564.0 85.029198 151.0 87.008499 71.0 88.987999 19.0 89.0242 939.0 93.034401 215.0 95.013496 64.0 96.959999 19.0 97.029404 17.0 99.008904 18.0 101.024399 383.0 109.029404 374.0 111.045097 526.0 113.024399 397.0 119.035103 274.0 121.029701 94.0 123.044998 135.0 127.039803 23.0 131.034607 24.0 133.029297 17.0 137.024597 119.0 139.039993 13.0 140.011597 99.0 143.034805 38.0 155.035004 305.0 161.024704 15.0 161.045898 92.0 173.045807 33.0 179.056198 464.0 257.067108 15.0 267.087189 27.0 285.097992 999.0 299.078491 15.0 317.088013 49.0 323.098785 36.0 423.129395 47.0 429.139191 25.0 479.14151 78.0 585.182922 404.0 645.46167 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325847 PEPMASS=401.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 208.1457 Da; putative annotation: N/A; putative formula: C13H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325847 SCANS=4308 56.271999 50.0 57.033298 50.0 58.0284 316.0 59.0126 413.0 62.283901 46.0 71.008698 45.0 71.012398 266.0 72.991699 418.0 73.028 135.0 75.007301 167.0 79.955902 790.0 80.963799 184.0 85.027901 627.0 87.007202 100.0 87.796799 60.0 89.023003 191.0 95.012497 120.0 96.958504 237.0 98.9543 73.0 99.007004 58.0 101.022903 163.0 103.002197 223.0 106.832199 63.0 113.023102 720.0 118.615097 59.0 131.033798 108.0 131.806702 62.0 137.888 56.0 154.122894 213.0 155.126099 223.0 166.123093 123.0 167.126297 249.0 181.122498 97.0 184.133194 238.0 185.136795 364.0 193.035095 263.0 214.121704 56.0 225.113495 106.0 282.718201 61.0 314.187012 60.0 337.206787 59.0 401.143311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325848 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 60.1004 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081892:OMICS_EHUH002_EBOV_24hr_3_lipid_013__NEG_24Oct16_Lola-WCSH8005:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325848 SCANS=4309 73.408096 20.0 87.088699 30.0 89.013802 49.0 97.283798 17.0 101.053902 31.0 111.195198 21.0 113.103401 26.0 117.080101 13.0 125.086502 28.0 127.080299 67.0 129.050797 107.0 135.176102 20.0 137.102707 156.0 143.255295 10.0 153.097702 23.0 155.171402 234.0 157.191696 47.0 158.9776 24.0 169.103302 182.0 171.116898 93.0 173.191101 10.0 175.090607 194.0 183.202896 16.0 185.165298 34.0 187.383102 27.0 195.177307 66.0 199.298096 52.0 200.935806 35.0 209.3125 17.0 211.680893 28.0 213.0439 999.0 213.746307 43.0 215.240097 94.0 227.273407 29.0 229.150497 141.0 231.289398 113.0 243.255402 164.0 255.054596 814.0 255.662506 31.0 259.951599 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325849 PEPMASS=455.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 114.0313 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325849 SCANS=4310 51.3297 58.0 58.895901 54.0 59.012501 720.0 61.986801 71.0 68.996902 89.0 71.012398 672.0 71.195503 50.0 72.991501 84.0 73.028099 456.0 74.618301 53.0 80.914902 62.0 83.012398 81.0 85.028 318.0 87.007599 73.0 89.023102 901.0 91.797501 75.0 99.0075 397.0 101.023102 999.0 113.023003 614.0 119.033699 302.0 125.022598 87.0 132.972702 60.0 143.033203 108.0 161.044601 100.0 169.833099 54.0 179.054504 67.0 193.070801 636.0 221.065994 181.0 230.218002 63.0 271.27951 59.0 315.90799 69.0 341.183899 60.0 355.12439 531.0 408.861786 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325850 PEPMASS=613.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 434.3397 Da; putative annotation: N/A; putative formula: C27H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325850 SCANS=4311 55.5797 23.0 56.917801 23.0 57.0345 22.0 59.013802 461.0 67.244797 22.0 68.151001 53.0 71.013901 235.0 78.958603 50.0 83.050003 28.0 85.029198 48.0 85.869499 21.0 89.0243 513.0 92.003998 22.0 94.550697 22.0 95.013702 27.0 101.024498 206.0 113.024399 174.0 113.0606 39.0 116.9291 45.0 119.035004 196.0 125.097504 28.0 143.035095 28.0 152.9953 61.0 161.758896 28.0 179.055695 61.0 253.216995 47.0 275.238892 124.0 291.267792 64.0 327.305603 38.0 333.279785 224.0 343.298706 141.0 345.313812 77.0 353.320892 57.0 361.309509 43.0 371.334991 129.0 389.301697 254.0 389.345215 166.0 433.292206 160.0 433.328186 221.0 451.30661 218.0 493.315308 163.0 595.348022 210.0 613.358887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325851 PEPMASS=457.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 116.0469 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G5_713:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325851 SCANS=4312 59.012901 292.0 62.661598 161.0 71.0131 391.0 71.0494 177.0 74.373901 159.0 76.039398 158.0 89.023903 344.0 94.970398 197.0 101.0243 331.0 115.040001 292.0 115.458702 178.0 118.943802 203.0 119.035004 263.0 152.307297 179.0 161.6465 182.0 169.245193 198.0 179.056 291.0 211.661606 181.0 274.947205 189.0 312.814514 186.0 341.107697 999.0 444.943787 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325852 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:3882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325852 SCANS=4313 69.182999 21.0 69.187103 31.0 82.004799 19.0 91.017403 46.0 92.025497 104.0 95.012497 186.0 96.781799 17.0 107.048798 12.0 108.020302 216.0 108.027298 14.0 119.012604 13.0 121.028198 18.0 123.007401 24.0 136.015198 518.0 151.038803 999.0 152.042099 13.0 195.0289 536.0 195.065796 28.0 195.101303 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325853 PEPMASS=250.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 87.9839 Da; putative annotation: N/A; putative formula: N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325853 SCANS=4314 70.901497 62.0 94.589104 84.0 105.183899 63.0 108.0439 120.0 120.044296 314.0 152.034103 96.0 162.055496 999.0 165.039703 110.0 248.972 105.0 250.035507 85.0 250.144699 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325854 PEPMASS=278.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 99.0666 Da; putative annotation: 3-Aminopentanoic acid; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325854 SCANS=4315 55.021198 43.0 55.032501 21.0 59.0173 999.0 59.037998 59.0 59.046902 44.0 71.016098 323.0 71.052002 48.0 83.0112 87.0 85.031097 18.0 85.037598 35.0 85.0532 35.0 89.026001 280.0 95.013 112.0 95.953598 216.0 96.957703 94.0 99.049599 86.0 101.028099 96.0 113.026604 153.0 116.071404 630.0 117.056099 124.0 117.0709 31.0 119.035202 94.0 147.026596 70.0 148.023499 47.0 156.029297 180.0 157.0298 72.0 214.020401 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325855 PEPMASS=399.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0579 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:4251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325855 SCANS=4316 59.013199 710.0 60.556599 145.0 63.210201 124.0 71.013298 992.0 72.992897 156.0 73.029198 194.0 85.029198 281.0 87.0084 999.0 89.024002 793.0 94.135696 145.0 99.008698 227.0 101.0243 561.0 104.823502 171.0 111.008797 556.0 113.024498 302.0 114.103302 163.0 119.035004 353.0 129.020004 239.0 129.041595 214.0 159.0298 542.0 179.055893 887.0 187.598099 154.0 210.316803 146.0 244.602997 135.0 249.061096 312.0 273.104492 163.0 320.287689 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325856 PEPMASS=505.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 356.1829 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:9580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325856 SCANS=4317 50.492901 27.0 53.456402 19.0 54.105 24.0 54.2575 20.0 59.0131 420.0 63.6717 21.0 71.013199 337.0 73.028801 61.0 73.583099 21.0 73.680603 21.0 80.834801 21.0 81.622902 22.0 82.885597 21.0 84.3507 21.0 85.028999 68.0 85.626404 22.0 89.024002 555.0 90.027397 26.0 91.083397 22.0 91.913902 54.0 99.0084 118.0 101.0242 218.0 106.4907 22.0 113.024498 122.0 119.034798 35.0 121.028999 25.0 125.005898 24.0 125.0243 71.0 129.019196 74.0 129.577896 24.0 131.034897 999.0 132.038101 36.0 149.045502 105.0 156.158096 28.0 169.014099 175.0 173.045105 37.0 191.055801 536.0 193.123398 62.0 195.0681 27.0 208.009201 26.0 232.914993 35.0 300.027405 98.0 305.655609 27.0 505.227997 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325857 PEPMASS=553.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 372.1055 Da; putative annotation: Secologanoside; putative formula: C16H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325857 SCANS=4318 59.012501 324.0 67.018097 21.0 69.033096 79.0 71.008904 24.0 71.012497 302.0 73.027901 56.0 85.027802 66.0 89.022797 104.0 90.398697 19.0 95.012802 29.0 95.048698 38.0 101.023003 168.0 101.174004 21.0 106.966904 18.0 111.007202 140.0 113.022499 30.0 119.033302 34.0 121.028198 119.0 121.0644 32.0 123.0438 46.0 138.030197 26.0 139.002304 144.0 163.059692 60.0 165.054092 38.0 181.070602 999.0 181.085403 19.0 205.588593 21.0 211.059998 25.0 246.097595 22.0 258.579407 19.0 269.489685 19.0 371.098389 124.0 389.108795 34.0 391.135712 25.0 553.179016 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325858 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 148.0373 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C12:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325858 SCANS=4319 57.033798 96.0 59.0131 999.0 71.013199 211.0 72.9925 71.0 73.028999 51.0 75.008202 159.0 78.958603 60.0 83.049698 77.0 85.028999 96.0 87.008301 111.0 87.044899 45.0 89.023903 223.0 97.029099 64.0 99.0448 74.0 101.024002 117.0 105.019096 196.0 108.0215 42.0 109.029198 39.0 109.066101 43.0 111.045303 51.0 112.985603 55.0 113.024399 116.0 115.040199 79.0 121.029404 63.0 121.066002 37.0 123.045097 343.0 123.081703 37.0 125.060997 66.0 129.055801 145.0 131.071503 61.0 137.024796 41.0 137.060806 45.0 145.086899 224.0 146.090393 41.0 147.030106 417.0 147.045303 164.0 147.066101 351.0 147.091293 67.0 151.040207 53.0 151.076508 47.0 159.0298 52.0 165.056 139.0 167.034698 97.0 175.097702 58.0 195.029999 167.0 195.065903 46.0 283.156097 37.0 327.108795 64.0 327.145996 207.0 327.181885 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325859 PEPMASS=827.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0498 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_1:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325859 SCANS=4320 101.024597 11.0 143.034195 13.0 161.046097 315.0 179.054001 118.0 221.062897 33.0 281.088501 74.0 341.109894 382.0 383.123108 275.0 425.134796 165.0 503.158905 241.0 503.177795 124.0 545.172302 476.0 545.214905 51.0 587.175598 247.0 587.195984 80.0 605.193176 75.0 665.216675 668.0 707.226013 389.0 749.217896 181.0 767.170593 122.0 827.2677 999.0 827.354797 127.0 827.496094 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325860 PEPMASS=277.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6A:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325860 SCANS=4321 130.066101 22.0 131.037506 37.0 146.060898 15.0 157.053101 23.0 158.060898 330.0 175.087402 10.0 217.098099 999.0 217.108398 14.0 217.116501 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325861 PEPMASS=1159.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""Prunin 3""""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""""-p-coumarate CollisionEnergy:102040"" (delta mass: 580.155 Da; putative annotation: N/A; putative formula: C26H32N2O9S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_3180:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325861 SCANS=4322 117.039597 11.0 119.050102 102.0 125.024498 23.0 145.029205 330.0 151.002701 251.0 152.005707 13.0 163.040894 96.0 175.004105 10.0 177.016998 24.0 227.069595 29.0 271.061401 999.0 272.064087 97.0 295.055298 38.0 307.083588 200.0 308.086609 36.0 313.070312 14.0 337.06781 11.0 397.09259 15.0 415.105103 52.0 433.11319 20.0 579.148804 470.0 580.159485 80.0 581.159973 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325862 PEPMASS=1147.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306946 isorhamnetin-3-O-galactoside-6''-rhamnoside (delta mass: 524.2247 Da; putative annotation: N/A; putative formula: C31H32N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_RE9_01_2998:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325862 SCANS=4323 96.959297 49.0 102.092003 15.0 151.0056 23.0 151.0392 40.0 153.276993 26.0 153.437805 10.0 193.023102 33.0 234.076508 31.0 243.034805 78.0 271.0242 113.0 272.026001 37.0 284.031311 43.0 285.039886 77.0 287.056488 36.0 288.05191 41.0 299.018494 259.0 300.033508 109.0 314.046112 471.0 314.439514 19.0 315.052307 406.0 315.157806 17.0 316.068115 45.0 317.416504 30.0 318.114685 21.0 341.088806 36.0 342.036407 43.0 355.049286 47.0 362.551208 13.0 511.947205 58.0 619.608521 33.0 622.155518 22.0 623.161987 999.0 624.18457 46.0 625.192322 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325863 PEPMASS=1343.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 896.1901 Da; putative annotation: N/A; putative formula: C56H32O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_BG2_01_3280:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325863 SCANS=4324 151.004898 11.0 178.998795 45.0 226.026901 13.0 241.211304 12.0 255.031403 23.0 271.030487 46.0 271.962189 12.0 300.027313 775.0 301.035004 542.0 302.044495 26.0 429.088013 13.0 447.092987 999.0 448.097992 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325864 PEPMASS=387.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 213.0045 Da; putative annotation: N/A; putative formula: C5H12NO2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_30_HILICneg:scan:8052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325864 SCANS=4325 58.030201 87.0 59.014 46.0 70.947701 17.0 88.040497 250.0 114.020103 81.0 115.004097 59.0 130.051498 125.0 156.030701 29.0 174.020004 17.0 174.041107 999.0 366.986603 20.0 386.993896 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325865 PEPMASS=300.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 135.054 Da; putative annotation: N/A; putative formula: C5H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325865 SCANS=4326 68.996101 38.0 72.993698 91.0 91.055 23.0 103.055397 312.0 107.036102 33.0 112.983398 12.0 119.049896 152.0 134.047302 324.0 147.044693 999.0 150.059097 11.0 165.055603 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325866 PEPMASS=540.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 213.0481 Da; putative annotation: N/A; putative formula: C5H11NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:7178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325866 SCANS=4327 51.366798 42.0 52.3685 53.0 55.1614 51.0 55.1875 53.0 59.806801 51.0 60.623501 47.0 60.861 48.0 61.987701 258.0 62.856602 52.0 64.964302 51.0 73.3442 48.0 77.576797 48.0 83.049896 117.0 84.1213 56.0 84.585899 57.0 96.883499 57.0 101.0243 59.0 121.029503 130.0 125.024399 104.0 144.712708 62.0 147.045105 87.0 150.056107 97.0 157.014404 66.0 169.014603 225.0 181.050705 167.0 203.071503 72.0 205.087006 416.0 209.386597 64.0 315.106689 62.0 325.108002 68.0 327.124207 999.0 328.127289 195.0 344.910004 77.0 427.964386 73.0 477.177185 110.0 523.853027 64.0 535.652283 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325867 PEPMASS=224.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine - 40.0 eV (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL45:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325867 SCANS=4328 59.015598 293.0 80.965202 172.0 94.031197 924.0 108.047203 99.0 122.059097 948.0 152.072006 999.0 178.088898 254.0 206.082794 205.0 224.024399 571.0 224.109497 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325868 PEPMASS=365.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.0282 Da; putative annotation: N/A; putative formula: C8H13O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:4784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325868 SCANS=4329 59.012299 719.0 59.348701 131.0 71.0121 724.0 71.392601 127.0 73.028 160.0 89.022598 999.0 91.876701 138.0 94.207603 137.0 94.519699 157.0 97.5728 159.0 101.022797 739.0 106.1633 138.0 113.022697 188.0 119.0336 273.0 131.605896 138.0 149.044098 159.0 161.044205 246.0 171.883408 167.0 179.054993 672.0 198.576508 455.0 209.065094 239.0 283.121704 151.0 300.433014 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325869 PEPMASS=466.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 287.101 Da; putative annotation: N/A; putative formula: C15H18N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325869 SCANS=4330 59.012901 638.0 71.013 529.0 89.023399 999.0 98.592201 244.0 101.023598 416.0 113.022598 387.0 113.622498 260.0 132.707108 219.0 136.040298 243.0 149.173294 243.0 161.045593 280.0 164.100601 234.0 166.049896 274.0 214.070999 255.0 345.448212 300.0 466.158386 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325870 PEPMASS=257.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 72.0089 Da; putative annotation: N/A; putative formula: N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:10133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325870 SCANS=4331 67.735199 15.0 93.246399 15.0 116.927597 197.0 132.009995 19.0 132.020798 334.0 156.057098 50.0 157.064606 93.0 167.049393 19.0 185.040802 30.0 185.060196 999.0 185.076401 16.0 185.079895 31.0 211.598495 16.0 213.055298 83.0 215.851501 17.0 256.170105 29.0 257.045013 47.0 257.1745 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325871 PEPMASS=401.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 238.1064 Da; putative annotation: N/A; putative formula: C10H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325871 SCANS=4332 52.307701 42.0 54.945 35.0 59.012901 198.0 71.013 103.0 85.028397 63.0 89.0233 311.0 96.217598 36.0 101.023697 71.0 113.023399 55.0 128.034393 422.0 131.034698 48.0 145.049698 67.0 149.045105 52.0 163.060394 999.0 163.075897 51.0 194.093704 40.0 205.072403 92.0 209.091904 49.0 221.680496 57.0 223.082306 148.0 256.09549 46.0 281.119507 40.0 295.103302 542.0 355.124695 83.0 387.588013 46.0 401.115692 57.0 401.167999 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325872 PEPMASS=436.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol-2,4-diphosphate (delta mass: 97.9671 Da; putative annotation: N/A; putative formula: C2H-1N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325872 SCANS=4333 62.2327 12.0 78.958 53.0 84.745399 14.0 96.9589 15.0 96.968697 75.0 104.561798 10.0 122.180702 11.0 128.035095 16.0 158.924698 54.0 222.069901 14.0 222.092606 12.0 241.011703 442.0 265.194794 11.0 283.957703 10.0 320.978302 33.0 338.988892 999.0 339.036896 21.0 349.52301 12.0 437.069885 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325873 PEPMASS=693.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 352.1387 Da; putative annotation: N/A; putative formula: C16H32S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325873 SCANS=4334 51.3568 116.0 59.013 543.0 71.012901 491.0 73.028397 214.0 81.432602 122.0 82.563904 135.0 89.023598 999.0 97.028801 177.0 98.6036 127.0 101.023697 908.0 113.0233 707.0 119.034203 340.0 128.034393 661.0 131.033295 135.0 143.034195 487.0 161.044998 728.0 179.056702 339.0 198.168396 115.0 207.087799 228.0 239.067902 225.0 247.273102 134.0 263.078186 148.0 293.155487 162.0 369.141205 348.0 391.063599 123.0 391.394806 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325874 PEPMASS=761.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 416.1317 Da; putative annotation: N/A; putative formula: C16H12N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325874 SCANS=4335 57.033699 29.0 59.013 54.0 66.2808 14.0 71.013 30.0 75.598297 14.0 89.023903 22.0 91.914101 20.0 97.029198 17.0 101.023903 20.0 101.060402 141.0 109.029198 57.0 113.024101 33.0 115.076202 300.0 116.079697 19.0 121.029297 111.0 123.008598 186.0 125.024101 153.0 139.003601 31.0 141.018997 36.0 143.070999 33.0 149.591995 15.0 151.003403 341.0 152.006607 38.0 165.055405 813.0 166.058594 73.0 167.034607 26.0 168.006104 58.0 169.013901 999.0 170.0177 59.0 179.071106 301.0 180.074295 30.0 183.0298 22.0 193.013901 25.0 193.052704 17.0 198.858093 14.0 205.086594 25.0 207.640305 19.0 211.024506 166.0 212.028397 18.0 223.097198 52.0 284.691803 15.0 291.388306 16.0 300.998505 18.0 313.056396 47.0 345.134003 853.0 346.137604 213.0 387.274414 15.0 415.124115 831.0 416.127289 151.0 496.539215 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325875 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 114.0315 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325875 SCANS=4336 57.033699 34.0 59.012901 197.0 71.0131 109.0 72.992401 25.0 73.028801 14.0 75.008102 118.0 85.028999 477.0 86.032204 10.0 87.008202 58.0 89.023903 38.0 95.013496 178.0 99.0084 180.0 103.003403 74.0 109.029297 86.0 111.008499 16.0 113.0243 999.0 114.027603 28.0 115.003502 46.0 117.019203 72.0 129.019302 61.0 136.016403 28.0 157.014008 20.0 175.024704 190.0 239.070999 22.0 257.081909 747.0 258.0849 65.0 299.092712 12.0 371.112915 23.0 433.113708 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325876 PEPMASS=360.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 167.0346 Da; putative annotation: N/A; putative formula: C4H10NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325876 SCANS=4337 59.013199 284.0 64.123802 94.0 71.013199 440.0 72.992699 904.0 80.847801 125.0 80.965302 128.0 85.029099 538.0 89.0242 170.0 89.083702 104.0 96.960197 132.0 101.024101 177.0 103.003502 146.0 113.0243 999.0 127.0513 458.0 131.034805 246.0 133.014404 272.0 138.971802 113.0 153.976196 114.0 154.996597 454.0 193.035904 686.0 228.655396 112.0 283.282501 125.0 291.099915 612.0 292.102692 161.0 302.068115 149.0 360.071503 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325877 PEPMASS=518.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 343.0615 Da; putative annotation: N/A; putative formula: C17H14NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325877 SCANS=4338 51.708698 12.0 53.300598 12.0 57.033901 12.0 59.013302 37.0 59.388199 13.0 63.9617 17.0 64.969704 61.0 67.291397 13.0 71.013397 89.0 72.9925 76.0 74.961601 34.0 75.153198 13.0 80.964401 13.0 85.029198 295.0 89.024498 22.0 95.013603 96.0 103.003197 15.0 105.658203 15.0 112.213203 18.0 113.016701 34.0 113.024597 999.0 116.972801 156.0 128.972305 26.0 133.014694 29.0 139.993698 21.0 140.863098 14.0 141.001694 314.0 144.967804 21.0 155.124695 17.0 157.013397 18.0 164.076294 20.0 170.983505 30.0 175.025101 390.0 198.059494 336.0 232.984299 110.0 240.1064 35.0 284.096313 966.0 285.100403 58.0 342.054993 527.0 409.523102 17.0 435.51239 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325878 PEPMASS=1071.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vaccinoside (delta mass: 536.139 Da; putative annotation: N/A; putative formula: C22H24N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8313:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325878 SCANS=4339 147.043304 22.0 163.039093 85.0 191.033798 46.0 329.103485 20.0 371.097809 43.0 373.093811 24.0 535.145386 999.0 536.146973 58.0 1071.306152 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325879 PEPMASS=1475.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eurostoside (delta mass: 984.3483 Da; putative annotation: N/A; putative formula: C44H52N14O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8479:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325879 SCANS=4340 113.024498 10.0 119.051399 14.0 121.029701 33.0 145.029099 157.0 147.045105 30.0 162.031403 15.0 163.039398 139.0 165.053101 31.0 183.069504 17.0 267.105804 26.0 311.092102 119.0 312.09491 12.0 329.103607 26.0 491.157013 999.0 492.1633 199.0 493.159698 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325880 PEPMASS=425.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 246.014 Da; putative annotation: N/A; putative formula: C16H6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325880 SCANS=4341 52.8755 41.0 54.1096 40.0 55.018902 86.0 57.060398 41.0 58.006001 85.0 59.013901 999.0 71.014 950.0 72.993202 99.0 73.0298 48.0 83.013802 61.0 85.029701 188.0 87.008797 90.0 89.024597 989.0 101.024597 767.0 113.024696 304.0 119.035103 407.0 131.035599 100.0 143.0345 126.0 149.046204 71.0 161.045807 151.0 162.246597 44.0 179.050903 625.0 221.046295 468.0 290.624298 44.0 324.730713 40.0 356.709198 40.0 395.993896 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325881 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325881 SCANS=4342 51.174999 116.0 53.595501 112.0 55.535999 117.0 55.917702 114.0 59.013199 741.0 63.807899 127.0 71.013199 872.0 73.028999 179.0 84.2565 130.0 85.0289 488.0 87.008598 185.0 89.024002 793.0 89.121902 129.0 92.505798 130.0 95.013496 226.0 97.029404 172.0 99.008499 162.0 101.0242 999.0 105.844902 165.0 113.024696 692.0 119.035004 246.0 161.045593 258.0 221.066895 859.0 230.061203 138.0 323.099304 455.0 379.843292 158.0 485.151794 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325882 PEPMASS=241.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 60.0509 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:4376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325882 SCANS=4343 40.998798 40.0 43.0172 40.0 55.017502 79.0 57.0308 40.0 58.834301 40.0 59.0112 999.0 61.021 40.0 61.984299 40.0 62.9897 34.0 69.034302 79.0 69.622902 34.0 70.798103 34.0 71.0112 577.0 73.025497 159.0 83.009697 79.0 85.027 159.0 88.744598 40.0 89.0215 597.0 91.025597 79.0 92.026001 40.0 97.026604 40.0 101.020599 719.0 103.030602 40.0 106.042397 308.0 107.047699 40.0 109.024101 40.0 113.019203 79.0 115.0317 79.0 119.036301 79.0 120.022697 40.0 121.022499 79.0 130.030899 40.0 131.037704 79.0 133.653595 34.0 134.071503 790.0 143.036606 40.0 145.064102 40.0 147.042801 40.0 149.063995 79.0 161.038803 40.0 163.060501 159.0 169.029205 40.0 170.017395 34.0 173.098801 34.0 179.049393 40.0 181.069199 408.0 197.109802 79.0 205.020905 40.0 225.036804 40.0 241.120102 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325883 PEPMASS=273.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 128.9666 Da; putative annotation: N/A; putative formula: CN5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:3287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325883 SCANS=4344 41.999401 39.0 45.990898 39.0 58.002102 39.0 59.008301 137.0 61.983501 92.0 71.0103 39.0 73.029503 39.0 93.029503 39.0 112.043198 39.0 113.058601 39.0 113.532799 39.0 114.964401 39.0 116.039803 46.0 119.033699 39.0 122.061096 39.0 127.1073 39.0 141.027298 39.0 144.040695 999.0 144.954697 39.0 145.873306 39.0 151.041107 39.0 153.093002 39.0 153.989899 39.0 155.101105 39.0 157.134506 39.0 158.007797 39.0 160.037003 39.0 166.0448 46.0 172.074905 39.0 173.086594 39.0 174.025299 39.0 175.998001 39.0 182.041397 39.0 183.133408 39.0 185.070801 46.0 188.036499 39.0 190.948105 39.0 210.0672 39.0 212.008804 39.0 213.148102 39.0 237.150497 39.0 273.175598 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325884 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100671 naringenin-7-O-glucoside|Nari-7-Glc|Prunin|Naringenin 7-O-beta-D-glucoside|4',5-Dihydroxy-7-glucosyloxyflavanone|(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopy (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325884 SCANS=4345 83.014297 26.0 93.035202 31.0 107.014999 90.0 119.051102 206.0 125.025101 31.0 145.029099 33.0 151.003098 533.0 165.017899 54.0 169.012894 51.0 177.017303 44.0 185.059204 16.0 187.038498 15.0 227.071106 29.0 269.044586 11.0 271.061493 999.0 313.055603 37.0 433.114014 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325885 PEPMASS=385.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:IA000373 5-HEPE (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:49_EPA_acid_H2O2_KOH:scan:3852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325885 SCANS=4346 59.013599 370.0 65.667603 38.0 85.619102 34.0 111.6063 44.0 115.035797 64.0 115.039803 999.0 173.474701 51.0 201.164993 208.0 255.211899 597.0 277.103088 37.0 299.201996 505.0 312.480499 40.0 317.212494 707.0 372.075714 39.0 385.200592 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325886 PEPMASS=641.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 321.1939 Da; putative annotation: N/A; putative formula: C18H27NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325886 SCANS=4347 126.091103 22.0 130.085999 60.0 161.096207 20.0 163.111694 915.0 191.106903 26.0 276.196594 91.0 320.186493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325887 PEPMASS=499.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 326.1211 Da; putative annotation: N/A; putative formula: C10H18N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:4761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325887 SCANS=4348 59.013 11.0 73.0289 48.0 89.0242 15.0 93.034401 126.0 99.008797 29.0 99.044899 27.0 109.029602 11.0 111.044998 68.0 137.0242 54.0 143.035797 15.0 155.034805 51.0 163.060394 15.0 173.045395 999.0 325.114105 88.0 499.166809 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325888 PEPMASS=491.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 176.0685 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325888 SCANS=4349 71.014 10.0 75.979202 11.0 76.196899 11.0 85.029602 11.0 88.040398 46.0 97.414597 10.0 99.045197 410.0 108.021698 327.0 109.029602 144.0 121.029602 11.0 123.045303 29.0 133.521194 11.0 139.040497 12.0 143.035004 224.0 146.082199 42.0 147.0858 11.0 147.880905 10.0 147.888901 11.0 147.898605 11.0 147.906906 30.0 147.916595 30.0 147.925095 25.0 147.934494 20.0 147.944199 11.0 148.224792 11.0 151.040207 11.0 152.005005 16.0 152.011505 496.0 153.013794 13.0 153.019394 151.0 161.985992 11.0 163.040298 19.0 167.035294 43.0 175.052902 20.0 175.061203 999.0 175.069901 13.0 189.459305 11.0 202.078796 400.0 202.095993 71.0 202.100601 53.0 218.103607 66.0 219.106705 45.0 281.537201 12.0 315.041412 14.0 315.072296 776.0 315.088409 11.0 315.094391 19.0 414.487396 12.0 436.342712 11.0 491.142914 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325889 PEPMASS=359.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 82.0007 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:10244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325889 SCANS=4350 59.012299 107.0 68.994202 11.0 83.048401 11.0 99.004601 47.0 101.000397 23.0 107.0485 48.0 112.983902 76.0 121.027802 188.0 124.0056 26.0 126.999603 31.0 127.111099 244.0 129.126801 21.0 134.035599 583.0 135.042603 22.0 141.014801 52.0 147.006897 70.0 194.986603 22.0 195.137207 51.0 205.1577 33.0 211.129303 66.0 233.153 79.0 255.2099 11.0 277.142395 999.0 278.14621 38.0 299.199005 12.0 341.213287 15.0 358.991302 14.0 359.144104 36.0 359.221191 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325890 PEPMASS=477.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.0529 Da; putative annotation: N/A; putative formula: C8H11N6O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325890 SCANS=4351 71.013298 20.0 72.9925 15.0 78.918297 999.0 80.916298 11.0 85.0289 132.0 95.013199 54.0 101.023903 10.0 113.023697 432.0 115.0028 15.0 131.034195 14.0 133.013596 17.0 157.013107 10.0 175.023895 242.0 177.127594 64.0 193.034302 39.0 397.14859 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325891 PEPMASS=248.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 86.9955 Da; putative annotation: N/A; putative formula: C2HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325891 SCANS=4352 51.009499 11.0 68.313698 11.0 72.232201 13.0 78.958199 17.0 79.9561 19.0 80.034897 10.0 80.964302 45.0 110.516701 11.0 158.059799 15.0 159.533493 13.0 160.051498 78.0 160.075104 71.0 160.112396 13.0 161.019608 12.0 161.035004 291.0 162.0298 31.0 167.581406 12.0 172.040695 18.0 176.071304 13.0 186.091995 18.0 192.228104 11.0 201.019608 16.0 204.018402 25.0 204.041306 999.0 204.065308 103.0 204.100906 76.0 225.669403 20.0 248.033905 58.0 248.061295 41.0 248.091003 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325892 PEPMASS=446.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 105.0412 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_7:scan:5209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325892 SCANS=4353 59.012798 251.0 61.9874 111.0 71.012802 319.0 72.008003 54.0 72.991997 49.0 73.028503 41.0 74.023804 102.0 85.028297 31.0 87.007698 44.0 88.0392 23.0 88.987 86.0 89.0233 960.0 96.007896 25.0 101.0233 562.0 104.026001 24.0 104.034203 972.0 105.018204 37.0 112.984596 26.0 113.0233 239.0 119.033897 243.0 127.049797 57.0 128.034195 219.0 130.086304 65.0 131.033997 63.0 131.045303 35.0 143.033707 116.0 145.060806 42.0 146.045105 23.0 149.044693 40.0 161.044601 239.0 166.086594 73.0 173.091904 38.0 179.055099 999.0 180.058105 23.0 185.056396 26.0 199.072006 99.0 209.092804 23.0 217.985397 24.0 221.065903 415.0 227.102997 30.0 240.134903 28.0 284.124603 26.0 341.107788 26.0 381.139496 29.0 403.183105 52.0 411.148499 23.0 415.192505 23.0 428.179688 36.0 445.202698 95.0 446.193207 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325893 PEPMASS=323.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 172.0745 Da; putative annotation: N/A; putative formula: C9H16O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G9_697:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325893 SCANS=4354 59.012901 130.0 71.013199 51.0 73.028999 23.0 75.384499 20.0 88.5597 21.0 89.024002 55.0 101.024101 28.0 128.663101 22.0 151.0522 12.0 151.061005 999.0 151.073395 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325894 PEPMASS=1030.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 703.1757 Da; putative annotation: N/A; putative formula: C33H29N5O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:9430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325894 SCANS=4355 51.7603 35.0 62.259399 43.0 63.514801 45.0 63.762001 40.0 64.911102 46.0 65.588303 44.0 66.368797 54.0 75.235802 45.0 83.049797 194.0 85.261398 43.0 85.715401 45.0 91.912201 121.0 91.915199 100.0 97.689102 54.0 109.029503 144.0 121.029297 272.0 122.024696 351.0 136.040405 63.0 139.081406 47.0 140.539505 55.0 147.044998 125.0 156.975204 58.0 174.439499 58.0 178.998398 57.0 179.071198 146.0 205.086807 999.0 206.090393 97.0 226.724594 55.0 241.754395 53.0 266.596405 50.0 297.205994 54.0 300.026703 295.0 301.03479 229.0 327.123596 943.0 328.127014 162.0 447.092896 125.0 448.377014 59.0 459.165985 86.0 470.046295 55.0 477.338409 56.0 920.874207 71.0 960.06311 60.0 1009.896179 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325895 PEPMASS=730.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 389.1199 Da; putative annotation: N/A; putative formula: C22H19N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fa_neg:scan:10795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325895 SCANS=4356 54.230202 21.0 59.0126 53.0 59.294498 20.0 59.889599 21.0 71.012604 136.0 75.709198 25.0 78.246803 22.0 81.961502 25.0 85.794098 27.0 87.008003 34.0 87.099701 24.0 89.0233 470.0 90.026604 55.0 92.218498 98.0 101.023499 115.0 102.026901 37.0 106.297897 26.0 113.023499 95.0 119.033997 326.0 120.037201 50.0 131.033997 31.0 140.010696 75.0 143.0336 132.0 149.044205 31.0 161.0448 144.0 162.048004 40.0 164.384201 31.0 179.054703 613.0 180.057999 161.0 196.036606 44.0 251.665695 28.0 253.215103 657.0 253.239807 42.0 255.230804 551.0 269.246185 125.0 281.246307 47.0 295.261108 226.0 297.277496 219.0 341.105988 999.0 342.109497 967.0 548.696472 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325896 PEPMASS=351.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 37.9736 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:10089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325896 SCANS=4357 53.448399 119.0 54.059799 106.0 54.5467 112.0 61.419701 125.0 67.999001 144.0 78.893799 124.0 91.912399 198.0 97.514297 145.0 107.103897 130.0 123.144402 144.0 142.852295 157.0 149.060593 999.0 150.063904 363.0 163.076096 284.0 191.056198 864.0 200.912094 137.0 207.1026 165.0 291.009399 157.0 294.1716 153.0 308.549011 143.0 313.144989 600.0 314.148102 176.0 338.623505 139.0 338.977692 129.0 339.61731 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325897 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 247.0932 Da; putative annotation: N/A; putative formula: C8H9N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325897 SCANS=4358 72.007698 60.0 118.064796 21.0 119.0158 15.0 128.049393 64.0 131.036499 31.0 144.044403 247.0 145.047897 12.0 146.060104 515.0 147.063995 18.0 172.039597 91.0 190.0504 999.0 191.054092 42.0 195.084396 24.0 207.077194 42.0 212.032593 31.0 225.076996 18.0 285.049011 19.0 403.091614 133.0 404.09549 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325898 PEPMASS=486.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 274.9801 Da; putative annotation: N/A; putative formula: C6H5N5O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:5044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325898 SCANS=4359 51.184601 12.0 59.0126 17.0 72.496696 14.0 75.214798 11.0 79.956001 56.0 80.963699 77.0 90.003601 12.0 102.945602 17.0 103.7696 13.0 108.092003 11.0 124.828499 12.0 132.043701 12.0 146.023407 11.0 209.607407 13.0 212.000397 999.0 213.003799 28.0 213.995605 13.0 223.837204 18.0 226.009796 14.0 231.963699 32.0 233.982498 117.0 262.4505 11.0 279.839111 11.0 295.926605 17.0 317.10849 12.0 322.714508 12.0 323.978088 14.0 404.980408 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325899 PEPMASS=271.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 85.0159 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10012018-2:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325899 SCANS=4360 74.022003 699.0 76.112198 300.0 116.050903 999.0 124.041801 300.0 125.069099 300.0 129.053497 300.0 129.863098 300.0 130.067505 300.0 132.082901 300.0 140.032196 300.0 142.065903 999.0 143.078903 300.0 151.044006 300.0 152.477005 300.0 153.216995 300.0 156.064407 300.0 156.956299 300.0 159.0858 300.0 167.073395 300.0 186.059494 300.0 186.940598 300.0 196.987396 300.0 197.191498 300.0 203.086899 999.0 204.085999 300.0 207.033005 300.0 208.997803 300.0 223.941895 300.0 225.060806 699.0 228.867706 300.0 241.047394 300.0 270.78421 300.0 271.070007 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325900 PEPMASS=750.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 661.5093 Da; putative annotation: N/A; putative formula: C44H63N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325900 SCANS=4361 58.005798 32.0 59.013699 745.0 71.013901 382.0 72.993202 38.0 78.959099 108.0 83.014099 13.0 85.029404 68.0 87.008904 16.0 89.024399 388.0 95.013901 14.0 101.024498 278.0 101.031097 14.0 113.024498 142.0 119.035103 165.0 131.035095 16.0 143.035202 44.0 161.045593 45.0 167.012299 11.0 168.043396 14.0 179.056305 152.0 225.2229 104.0 239.238098 43.0 253.217194 15.0 255.232101 11.0 271.227203 62.0 280.264801 84.0 296.259888 47.0 308.262299 10.0 407.258301 16.0 534.489929 206.0 552.503601 65.0 714.55603 999.0 750.533813 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325901 PEPMASS=518.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 343.0206 Da; putative annotation: N/A; putative formula: C11H10N3O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325901 SCANS=4362 71.014099 64.0 72.993202 45.0 78.311501 14.0 78.363197 15.0 85.0299 292.0 87.009201 65.0 87.011597 13.0 95.011803 12.0 95.014397 120.0 99.009201 21.0 103.004097 25.0 111.009399 16.0 113.025002 999.0 115.004204 66.0 126.892998 13.0 127.978401 16.0 129.020004 32.0 133.014893 56.0 149.650299 15.0 150.039307 72.0 152.027893 100.0 157.015198 32.0 173.738495 16.0 175.025803 676.0 183.345993 13.0 193.037292 32.0 262.048096 208.0 392.813599 14.0 408.951202 13.0 482.071106 313.0 517.395325 16.0 518.285706 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325902 PEPMASS=514.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.0696 Da; putative annotation: N/A; putative formula: C15H18NO4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:5179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325902 SCANS=4363 61.363701 25.0 63.108299 23.0 71.014 94.0 72.993301 92.0 75.008904 64.0 75.855797 28.0 77.990402 21.0 82.689697 23.0 84.430099 24.0 85.029999 261.0 89.024803 32.0 95.014503 166.0 95.192596 26.0 100.933998 25.0 101.025101 115.0 103.004303 30.0 104.2509 22.0 106.724297 26.0 109.012299 24.0 113.0252 999.0 114.598801 23.0 115.004402 71.0 118.3563 24.0 125.016998 61.0 131.035599 76.0 133.015198 35.0 150.0392 193.0 152.028503 274.0 154.616394 33.0 157.015396 33.0 161.046906 44.0 163.160599 23.0 173.476593 28.0 175.026199 326.0 181.007599 295.0 184.877899 82.0 193.036896 317.0 196.993393 29.0 234.451797 28.0 262.032715 51.0 262.048492 941.0 275.463013 23.0 301.533691 29.0 306.038696 51.0 320.054199 183.0 348.049591 740.0 378.059692 153.0 470.069397 31.0 482.072601 62.0 514.15033 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325903 PEPMASS=612.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 285.0848 Da; putative annotation: N/A; putative formula: C12H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3313:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325903 SCANS=4364 83.050903 150.0 104.896698 80.0 120.540001 129.0 121.0271 116.0 122.025597 77.0 205.104004 259.0 327.124908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325904 PEPMASS=585.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 410.093 Da; putative annotation: N/A; putative formula: C13H22N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325904 SCANS=4365 50.872799 39.0 58.6693 45.0 59.013599 50.0 71.013702 62.0 85.029404 123.0 95.013802 81.0 103.003799 85.0 112.985802 394.0 113.024498 999.0 117.1465 57.0 139.933899 50.0 154.996399 135.0 159.117905 205.0 175.024597 573.0 193.035294 952.0 194.773605 51.0 205.123306 425.0 215.0177 342.0 243.013 112.0 273.111115 680.0 381.156494 359.0 403.137207 240.0 416.979492 65.0 449.142487 356.0 479.076996 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325905 PEPMASS=575.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 400.1844 Da; putative annotation: N/A; putative formula: C18H28N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325905 SCANS=4366 50.105999 37.0 50.919701 41.0 54.5233 43.0 59.013699 73.0 77.864502 50.0 85.029404 138.0 88.040199 62.0 92.061897 99.0 92.067001 70.0 95.013496 58.0 99.009003 94.0 103.0037 65.0 113.024399 999.0 175.024597 383.0 180.066299 347.0 203.266495 58.0 218.104507 154.0 230.013 170.0 274.004395 147.0 356.098907 407.0 559.314026 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325906 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RZM_BESC-845-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run486:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325906 SCANS=4367 59.013699 108.0 64.694702 11.0 68.3302 10.0 69.0345 17.0 69.562698 11.0 71.013802 97.0 73.029404 46.0 75.105103 11.0 85.029404 64.0 89.024399 40.0 97.029701 27.0 101.024399 229.0 103.040001 13.0 108.737701 11.0 112.986 13.0 113.024399 43.0 115.0401 62.0 131.035294 23.0 137.024597 19.0 145.520493 12.0 161.046097 27.0 163.061295 999.0 168.763794 12.0 173.497604 24.0 173.505402 20.0 202.078796 310.0 202.095795 78.0 202.100693 47.0 228.960205 13.0 286.674896 10.0 289.450806 10.0 297.115997 24.0 297.134491 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325907 PEPMASS=405.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.0478 Da; putative annotation: N/A; putative formula: C10H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F1:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325907 SCANS=4368 59.013199 660.0 63.644199 79.0 71.013397 440.0 71.486801 65.0 73.305199 63.0 77.270798 68.0 79.241997 69.0 83.050301 78.0 87.977097 78.0 89.024101 913.0 101.0243 476.0 113.024597 270.0 116.9291 175.0 119.034897 330.0 119.379501 77.0 135.638306 88.0 150.685394 98.0 152.084503 109.0 153.019394 999.0 153.092194 326.0 154.988495 82.0 156.258102 90.0 161.046402 100.0 163.477798 78.0 179.056198 258.0 181.123993 214.0 197.0457 972.0 204.821793 90.0 225.113602 212.0 243.123001 106.0 296.478699 76.0 324.973297 81.0 385.184692 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325908 PEPMASS=239.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 60.0202 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325908 SCANS=4369 58.004299 44.0 59.0121 999.0 71.0121 621.0 72.991302 23.0 73.027702 19.0 83.012001 27.0 85.027702 93.0 87.007004 37.0 89.022598 509.0 95.012001 63.0 101.022598 308.0 113.022697 218.0 119.033203 131.0 131.033295 19.0 143.033493 44.0 161.0439 15.0 179.054001 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325909 PEPMASS=333.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 166.0263 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060150:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325909 SCANS=4370 125.0243 87.0 131.460495 13.0 131.465302 26.0 131.470703 23.0 131.476395 22.0 131.488403 33.0 131.4953 16.0 137.023895 20.0 139.039703 17.0 165.019104 288.0 166.025604 12.0 167.034698 999.0 193.014008 389.0 206.017105 11.0 206.021896 12.0 207.029602 119.0 247.060806 32.0 249.039902 31.0 271.060913 37.0 273.036804 10.0 274.048187 15.0 283.024811 15.0 287.055511 53.0 288.05899 22.0 289.071411 405.0 300.058502 10.0 305.066193 236.0 315.050598 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325910 PEPMASS=556.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 192.0279 Da; putative annotation: N/A; putative formula: C7H12O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325910 SCANS=4371 53.264599 26.0 62.707199 22.0 69.129501 23.0 76.244904 21.0 88.239304 21.0 93.034203 187.0 94.424004 21.0 99.008202 63.0 104.988297 25.0 106.4403 25.0 109.966499 25.0 109.9711 20.0 112.987396 39.0 121.3274 23.0 129.012405 432.0 133.029007 47.0 142.998093 151.0 145.465805 23.0 163.0215 37.0 171.532898 21.0 172.0401 27.0 173.008408 74.0 189.0672 39.0 202.749802 22.0 206.027603 667.0 212.763306 25.0 223.054092 999.0 244.191605 26.0 245.036697 128.0 286.119812 46.0 303.080414 55.0 320.106598 248.0 350.873901 26.0 364.0961 204.0 386.078888 101.0 387.6073 26.0 496.077087 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325911 PEPMASS=197.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6-DIHYDROURACIL"" (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_1:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325911 SCANS=4372 52.172699 26.0 57.033798 103.0 58.0289 148.0 59.012901 99.0 68.0131 96.0 71.012901 39.0 84.044502 419.0 85.039497 42.0 93.0448 129.0 95.0242 106.0 95.0494 115.0 96.008202 134.0 96.960197 74.0 99.044998 29.0 100.039597 87.0 104.965302 29.0 109.028503 45.0 109.040001 201.0 109.065201 63.0 110.023903 180.0 111.055496 409.0 112.039398 999.0 112.9552 51.0 113.034798 237.0 125.060097 56.0 126.904999 33.0 127.050201 205.0 129.054993 37.0 135.080795 100.0 137.034607 173.0 137.059906 55.0 137.071198 85.0 138.019302 65.0 139.039795 49.0 139.051193 28.0 140.950699 82.0 151.0755 34.0 153.016006 35.0 153.029907 796.0 153.052994 30.0 153.066895 37.0 153.091904 89.0 154.061493 93.0 155.0457 724.0 165.030304 40.0 179.070602 46.0 182.022095 33.0 196.985306 63.0 197.057098 241.0 197.082108 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325912 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 198.163 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325912 SCANS=4373 57.034302 29.0 59.013699 228.0 70.698303 12.0 71.013901 225.0 72.993202 200.0 73.029602 52.0 75.004997 11.0 75.008797 150.0 78.958801 11.0 85.029602 233.0 87.008797 169.0 89.024498 84.0 95.013802 34.0 99.008698 39.0 101.024399 45.0 103.003899 58.0 106.928902 16.0 112.985802 38.0 113.024498 388.0 114.027802 15.0 115.0037 34.0 117.019402 28.0 129.019699 41.0 131.035507 37.0 133.014206 50.0 139.004105 14.0 146.961197 16.0 157.014603 36.0 169.160202 39.0 174.956497 71.0 175.025604 71.0 183.006897 13.0 186.930298 25.0 193.035599 197.0 197.154495 52.0 215.165497 448.0 216.169296 55.0 254.917694 11.0 266.987488 59.0 286.994385 15.0 330.237701 11.0 391.19809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325913 PEPMASS=351.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325913 SCANS=4374 60.991501 56.0 73.027901 456.0 106.041 115.0 135.116699 131.0 149.096298 22.0 163.1483 67.0 177.127594 999.0 189.127808 871.0 207.138504 177.0 221.120193 56.0 221.154205 238.0 235.133698 24.0 245.116592 14.0 253.145798 21.0 256.037598 55.0 271.061188 517.0 283.15509 756.0 351.018585 14.0 351.142792 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325914 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 386.1373 Da; putative annotation: N/A; putative formula: C14H22N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325914 SCANS=4375 59.012402 999.0 63.2043 81.0 63.820202 80.0 71.012497 524.0 85.028198 123.0 89.023003 428.0 100.202499 86.0 100.654999 81.0 106.160301 87.0 113.015701 110.0 113.023102 116.0 124.6436 110.0 125.023003 136.0 129.638306 97.0 145.061203 111.0 153.018997 111.0 168.041901 116.0 171.065399 208.0 183.065994 165.0 205.173798 107.0 252.592194 111.0 261.520203 102.0 275.078003 281.0 350.250793 94.0 354.077515 120.0 355.081085 119.0 357.0979 277.0 369.097504 392.0 370.10791 221.0 371.115814 114.0 385.130493 238.0 401.12851 134.0 415.138489 217.0 535.183594 535.0 547.181213 614.0 565.194824 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325915 PEPMASS=984.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 809.3548 Da; putative annotation: N/A; putative formula: C55H55NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12e:scan:6986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325915 SCANS=4376 71.0121 61.0 72.991402 184.0 73.027802 12.0 75.007004 122.0 85.027702 273.0 86.030998 29.0 87.007004 43.0 89.022697 31.0 92.190201 20.0 95.0121 92.0 96.015602 11.0 99.007401 19.0 99.043602 12.0 101.022797 35.0 103.001999 78.0 112.986198 11.0 113.022797 999.0 114.0261 121.0 115.001999 21.0 116.981201 100.0 127.038498 22.0 129.017807 23.0 131.033493 30.0 133.012802 25.0 142.997101 12.0 158.992294 30.0 161.007706 11.0 171.027893 13.0 175.023407 289.0 176.026703 40.0 193.033997 195.0 194.037094 24.0 233.029602 37.0 249.024307 14.0 309.046509 10.0 424.292999 12.0 648.351624 13.0 823.380005 13.0 824.381226 63.0 880.369995 13.0 882.39032 32.0 940.394287 35.0 984.381775 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325916 PEPMASS=983.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.3481 Da; putative annotation: N/A; putative formula: C49H52N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent4:scan:7974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325916 SCANS=4377 71.0121 78.0 72.991402 187.0 75.007103 213.0 81.033096 12.0 85.027802 310.0 87.007004 59.0 89.022697 43.0 92.190804 13.0 95.012001 92.0 99.007202 28.0 99.0438 12.0 101.023102 51.0 103.001999 58.0 105.017799 17.0 113.022797 999.0 113.030899 20.0 115.002197 29.0 116.9814 113.0 127.038803 25.0 129.018204 21.0 131.0336 20.0 133.012695 38.0 158.992401 31.0 171.029099 21.0 175.023499 318.0 175.037994 19.0 193.034195 186.0 233.0298 33.0 249.025894 13.0 251.040405 12.0 277.217194 94.0 278.22049 72.0 279.224792 12.0 286.267609 11.0 299.911011 10.0 395.877502 12.0 397.136688 18.0 397.611206 11.0 423.291901 23.0 470.256989 13.0 485.325897 29.0 507.768311 13.0 536.840576 12.0 599.359314 34.0 647.343384 14.0 661.353516 13.0 823.398499 109.0 881.392212 38.0 939.395386 45.0 983.383118 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325917 PEPMASS=248.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 81.949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0062_MX746106_negBA_15-015:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325917 SCANS=4378 44.994598 14.0 57.032799 10.0 81.956398 19.0 93.030998 23.0 98.9524 58.0 98.959801 31.0 108.017601 508.0 109.026199 72.0 110.024902 98.0 110.031998 22.0 121.028503 38.0 122.034599 27.0 123.042099 742.0 124.043404 23.0 125.0466 116.0 135.024506 16.0 152.008102 999.0 153.015594 107.0 154.014893 155.0 166.520004 36.0 167.032394 820.0 169.038101 108.0 204.992203 30.0 248.974304 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325918 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 136.9646 Da; putative annotation: N/A; putative formula: N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325918 SCANS=4379 57.033199 119.0 59.012501 964.0 61.987 189.0 71.012497 684.0 72.991699 946.0 73.027901 276.0 75.007301 401.0 85.028099 827.0 87.007301 458.0 89.023003 412.0 95.012199 199.0 96.018898 151.0 97.028198 117.0 99.007401 339.0 99.924301 114.0 101.023102 228.0 103.002296 269.0 113.023102 999.0 117.017899 103.0 119.033798 613.0 123.031403 240.0 124.039001 188.0 129.018295 93.0 131.034103 156.0 132.044296 232.0 133.013199 281.0 133.031998 349.0 133.049301 337.0 139.025208 93.0 146.023804 143.0 147.031204 146.0 148.039597 267.0 151.038895 148.0 154.995102 418.0 159.0289 151.0 160.039505 323.0 161.022705 185.0 164.070602 118.0 175.023499 102.0 193.034897 367.0 215.1035 90.0 216.988495 170.0 228.989807 115.0 232.924103 140.0 240.989304 101.0 254.906799 535.0 274.881104 117.0 314.874207 106.0 322.053589 95.0 324.072815 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325919 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 164.0684 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325919 SCANS=4380 50.231098 86.0 57.755501 90.0 59.012501 999.0 69.033203 119.0 71.012299 626.0 78.957603 117.0 85.028 164.0 89.023003 506.0 100.952202 87.0 101.023003 279.0 107.188904 88.0 123.043602 321.0 131.032898 140.0 149.044006 175.0 150.030807 370.0 151.038895 778.0 163.059906 221.0 167.036194 105.0 248.897003 106.0 258.383087 94.0 276.875488 279.0 294.885315 115.0 313.115204 572.0 313.237701 816.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325920 PEPMASS=981.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_1:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325920 SCANS=4381 98.167297 21.0 98.174599 16.0 173.407898 29.0 173.425705 45.0 202.078796 95.0 241.011597 53.0 281.248413 37.0 303.233307 49.0 417.242798 47.0 579.295776 57.0 597.306519 14.0 883.534912 999.0 884.538818 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325921 PEPMASS=277.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 98.0053 Da; putative annotation: N/A; putative formula: C2H2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1101M_20210330_8wk_RBG:scan:4170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325921 SCANS=4382 54.260502 101.0 56.1931 94.0 59.012798 503.0 61.591301 115.0 71.012802 207.0 71.889198 93.0 79.980598 103.0 83.580704 93.0 87.175201 99.0 89.0233 632.0 100.588203 91.0 101.023201 177.0 113.0233 168.0 113.427002 100.0 114.709297 118.0 116.927399 112.0 117.645103 101.0 119.033897 194.0 121.434303 98.0 138.850006 109.0 145.880203 95.0 176.928207 177.0 179.055206 408.0 180.599197 112.0 194.938904 158.0 196.935699 100.0 208.206299 106.0 215.409103 999.0 216.003204 94.0 217.028793 184.0 224.550293 101.0 251.065598 90.0 270.189209 101.0 276.875397 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325922 PEPMASS=751.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Desglucoruscin (delta mass: 46.0213 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8491:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325922 SCANS=4383 89.023804 10.0 101.025299 20.0 113.025703 32.0 131.0354 133.0 163.059402 19.0 383.25351 14.0 559.32843 148.0 560.33667 11.0 603.316223 18.0 705.387512 999.0 706.388123 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325923 PEPMASS=883.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 465.2778 Da; putative annotation: N/A; putative formula: C31H35N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8231:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325923 SCANS=4384 97.065498 21.0 138.090302 30.0 161.080597 14.0 180.104401 45.0 218.153198 87.0 220.1716 30.0 222.111801 25.0 272.205902 32.0 287.166199 13.0 298.217712 11.0 300.195312 22.0 312.232788 15.0 314.212006 14.0 316.228394 554.0 317.230499 15.0 358.238708 949.0 359.24231 91.0 382.239288 26.0 388.249512 22.0 400.248688 563.0 401.252594 54.0 418.26059 999.0 419.264313 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325924 PEPMASS=881.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 580.0462 Da; putative annotation: N/A; putative formula: C24H24N2O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325924 SCANS=4385 65.003502 25.0 89.039597 24.0 95.049698 21.0 96.960098 53.0 98.269203 19.0 107.113899 19.0 109.316399 19.0 117.034698 63.0 121.029404 21.0 123.009804 24.0 123.045799 25.0 125.024498 96.0 129.035095 35.0 133.029694 43.0 145.029602 147.0 147.0448 28.0 149.023895 30.0 157.0298 49.0 161.024597 48.0 163.040802 49.0 173.024597 70.0 175.0401 32.0 177.019196 84.0 185.024902 83.0 189.019302 49.0 200.012802 31.0 201.019608 77.0 203.035904 62.0 213.019394 40.0 217.014801 25.0 219.029007 28.0 229.013702 152.0 249.039093 28.0 257.009705 78.0 258.017792 43.0 271.597107 25.0 275.020294 288.0 279.456085 22.0 283.997192 62.0 289.070801 46.0 299.992004 65.0 300.97171 15.0 300.999115 999.0 481.063385 60.0 509.959412 23.0 783.066589 92.0 877.812378 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325925 PEPMASS=341.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 131.8825 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325925 SCANS=4386 68.995499 118.0 123.031601 105.0 128.016602 107.0 129.021896 268.0 139.027298 56.0 149.048904 58.0 168.105606 61.0 192.102005 999.0 192.111801 66.0 210.114105 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325926 PEPMASS=490.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 311.1729 Da; putative annotation: N/A; putative formula: C16H25NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E6:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325926 SCANS=4387 52.416302 88.0 54.861599 101.0 57.6493 101.0 59.0131 376.0 61.7192 92.0 62.711102 88.0 71.013397 385.0 89.024101 999.0 91.915703 155.0 101.0242 381.0 113.024399 198.0 119.035301 325.0 119.262497 111.0 129.226501 105.0 131.034698 713.0 143.298599 130.0 149.045807 466.0 157.520706 141.0 179.056702 329.0 191.056305 325.0 288.440491 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325927 PEPMASS=423.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 221.006 Da; putative annotation: N/A; putative formula: C10H8NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325927 SCANS=4388 56.647099 12.0 59.013901 12.0 89.239601 11.0 90.0793 11.0 96.960197 12.0 113.024498 14.0 123.783501 11.0 149.878799 12.0 152.507507 11.0 152.579895 13.0 155.119095 11.0 176.381805 11.0 199.424194 11.0 202.078705 999.0 203.082108 121.0 335.112213 18.0 361.102509 13.0 379.068787 12.0 379.104309 39.0 379.14859 12.0 405.050201 11.0 405.084412 17.0 423.057587 40.0 423.094086 183.0 423.135895 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325928 PEPMASS=246.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100728 D-Pantothenic Acid|Vitamin B5|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|D-(+)-Pantothenic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_1-:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325928 SCANS=4389 55.936199 15.0 59.013901 24.0 60.476299 18.0 71.013802 181.0 71.0504 608.0 72.0093 37.0 81.685402 18.0 88.0401 999.0 96.046501 23.0 99.044899 95.0 116.035202 96.0 116.071503 33.0 126.093002 50.0 128.072296 328.0 128.082993 25.0 144.029907 24.0 145.641205 16.0 146.082901 533.0 200.094803 189.0 210.556503 16.0 218.103699 679.0 223.472 16.0 246.1008 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325929 PEPMASS=698.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 519.4658 Da; putative annotation: N/A; putative formula: C33H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:8076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325929 SCANS=4390 53.856602 23.0 57.033298 25.0 57.6077 34.0 58.004601 27.0 59.009499 37.0 59.0126 999.0 67.165298 19.0 70.028397 37.0 71.012497 583.0 72.991798 49.0 73.028397 25.0 74.023399 42.0 75.0075 129.0 77.615601 22.0 77.6278 28.0 78.957703 91.0 85.028297 96.0 86.023697 21.0 89.017799 32.0 89.023102 427.0 95.012497 35.0 100.039001 54.0 101.023102 312.0 113.023102 151.0 118.049301 80.0 119.033699 220.0 130.049301 56.0 143.033401 33.0 149.044098 20.0 152.994095 24.0 161.044205 35.0 164.727295 19.0 179.054794 75.0 197.189606 92.0 231.149597 18.0 243.195999 67.0 246.104996 21.0 251.2379 23.0 255.233902 24.0 267.233093 38.0 268.228088 35.0 280.235291 30.0 295.558594 21.0 304.489288 21.0 317.33551 22.0 374.291199 513.0 518.457581 524.0 536.468872 231.0 698.52002 412.0 698.632385 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325930 PEPMASS=607.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.184 Da; putative annotation: N/A; putative formula: C27H29N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B7:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325930 SCANS=4391 50.7593 185.0 54.0462 176.0 59.013199 999.0 62.563202 188.0 71.013496 416.0 83.013496 434.0 84.6287 191.0 85.029297 293.0 85.109001 220.0 87.315903 249.0 89.0242 951.0 91.217003 199.0 94.069603 198.0 101.024498 423.0 113.024498 243.0 115.9524 244.0 119.035103 257.0 145.050797 663.0 153.019897 250.0 154.027496 817.0 161.045197 218.0 162.136398 221.0 168.043198 255.0 169.051102 827.0 204.043503 473.0 211.098495 329.0 220.070694 432.0 222.264694 222.0 274.083008 218.0 282.182495 227.0 292.012512 210.0 347.036285 224.0 433.052795 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325931 PEPMASS=459.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 310.092 Da; putative annotation: N/A; putative formula: C14H21N2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325931 SCANS=4392 55.519699 71.0 59.012402 135.0 71.012604 464.0 89.0233 917.0 92.6576 126.0 95.281898 91.0 101.023499 433.0 113.023201 391.0 116.282898 92.0 119.033897 94.0 131.034195 999.0 138.975693 129.0 149.044403 688.0 263.080505 182.0 263.15741 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325932 PEPMASS=791.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 464.1172 Da; putative annotation: N/A; putative formula: C21H25N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:7958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325932 SCANS=4393 51.133202 47.0 53.989201 40.0 56.566898 47.0 56.583 51.0 59.0131 64.0 66.419899 48.0 67.163002 45.0 68.2267 53.0 69.170097 46.0 71.013199 64.0 82.405998 53.0 83.049599 118.0 93.155701 51.0 101.0243 56.0 102.696899 60.0 108.520302 56.0 109.029503 64.0 118.935097 54.0 119.700104 49.0 121.029602 140.0 125.0243 271.0 131.978607 54.0 137.713303 59.0 147.044998 89.0 169.014206 999.0 179.071198 70.0 193.783798 55.0 203.171097 56.0 205.0867 420.0 217.087296 71.0 225.692902 55.0 229.231903 53.0 247.024597 65.0 261.004211 73.0 281.588715 59.0 300.999207 64.0 303.209412 62.0 313.056305 683.0 314.060211 105.0 327.123688 857.0 328.127502 146.0 349.466003 58.0 377.029694 62.0 433.615601 75.0 552.935974 63.0 641.186707 129.0 757.072327 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325933 PEPMASS=697.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 386.1578 Da; putative annotation: N/A; putative formula: C18H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325933 SCANS=4394 52.075401 64.0 59.0131 112.0 71.013298 153.0 80.177299 87.0 81.530197 78.0 83.049896 406.0 93.0345 89.0 93.263603 78.0 101.024101 102.0 102.166 73.0 106.490501 75.0 109.029198 103.0 109.745697 69.0 112.985703 395.0 121.029404 445.0 125.023598 92.0 161.097198 127.0 179.107498 437.0 189.091904 502.0 190.095795 104.0 190.566299 83.0 203.107498 389.0 205.086807 589.0 221.118805 115.0 223.097595 129.0 232.509094 90.0 311.128815 999.0 312.132294 201.0 325.128906 164.0 568.208618 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325934 PEPMASS=326.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 97.0953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325934 SCANS=4395 63.934799 11.0 70.795403 12.0 78.957497 140.0 80.780098 11.0 80.963898 20.0 87.007202 29.0 93.049698 10.0 94.917702 11.0 96.967903 256.0 98.918503 11.0 102.054497 130.0 105.017799 66.0 116.033897 30.0 124.005501 80.0 126.6464 11.0 128.033401 136.0 132.028305 32.0 136.005798 21.0 138.978607 32.0 146.044098 999.0 192.350998 12.0 193.033096 14.0 207.042603 120.0 210.9991 73.0 219.043793 34.0 222.128906 17.0 228.064301 16.0 229.010101 285.0 320.974396 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325935 PEPMASS=601.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 340.1897 Da; putative annotation: N/A; putative formula: C19H24N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089768:B12AB:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325935 SCANS=4396 97.064796 29.0 112.984901 21.0 125.096497 635.0 126.100197 35.0 169.086304 19.0 174.955597 34.0 187.097 999.0 188.100403 35.0 225.113205 22.0 243.123306 30.0 261.134094 266.0 261.161591 17.0 262.137604 23.0 339.200897 14.0 431.227295 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325936 PEPMASS=759.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 580.3429 Da; putative annotation: N/A; putative formula: C34H49N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E5:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325936 SCANS=4397 50.656502 47.0 52.685902 45.0 53.4002 44.0 59.0131 421.0 67.302597 52.0 71.013397 412.0 73.843201 48.0 89.024002 999.0 89.029404 56.0 89.594597 54.0 101.0243 294.0 101.9338 54.0 113.024597 304.0 118.199501 55.0 119.034798 390.0 123.340698 48.0 129.009995 60.0 143.035294 85.0 147.420303 60.0 161.045898 97.0 179.056198 311.0 196.729996 55.0 224.820801 61.0 440.234985 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325937 PEPMASS=372.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nitrotyrosine (delta mass: 147.0536 Da; putative annotation: N/A; putative formula: C6H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325937 SCANS=4398 56.5811 46.0 58.919899 55.0 59.571602 57.0 64.2547 47.0 80.192101 45.0 84.151802 61.0 86.215797 51.0 88.143204 43.0 92.9608 53.0 99.148102 46.0 102.839699 47.0 119.049599 148.0 122.016502 48.0 134.036697 62.0 135.068207 87.0 136.0401 287.0 144.113007 48.0 146.045197 189.0 163.051102 759.0 164.034607 184.0 173.455795 70.0 173.463104 85.0 181.061798 281.0 225.051498 999.0 276.611694 55.0 301.411194 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325938 PEPMASS=272.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 40.0 eV (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Doentes:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325938 SCANS=4399 60.148998 60.0 64.295998 55.0 65.400902 54.0 67.079498 57.0 72.9925 133.0 107.0495 120.0 107.443001 66.0 116.049896 350.0 126.816803 63.0 128.049606 254.0 130.065399 139.0 142.065704 286.0 144.044998 85.0 158.060806 903.0 159.538193 67.0 172.662094 63.0 186.055405 273.0 204.065903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325939 PEPMASS=409.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 205.1311 Da; putative annotation: N/A; putative formula: C9H19NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_F7_65:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325939 SCANS=4400 55.018002 15.0 71.0494 156.0 72.044601 78.0 74.060402 65.0 99.0448 33.0 102.055702 136.0 126.092201 12.0 129.055603 15.0 204.123901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325940 PEPMASS=145.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_78:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325940 SCANS=4401 57.0331 134.0 73.027901 81.0 83.012703 11.0 101.023102 999.0 145.012894 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325941 PEPMASS=575.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 298.2489 Da; putative annotation: N/A; putative formula: C14H30N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325941 SCANS=4402 69.285202 11.0 74.023399 20.0 78.957703 53.0 107.049004 46.0 111.080002 11.0 121.028099 210.0 121.032898 14.0 125.095596 36.0 127.106003 11.0 127.111504 268.0 128.115005 17.0 129.127304 14.0 134.035904 614.0 135.039001 17.0 135.043793 18.0 147.007294 59.0 155.1064 10.0 165.017899 13.0 205.158295 29.0 216.492401 14.0 216.503204 11.0 233.153305 79.0 277.143097 999.0 278.146393 108.0 279.231598 18.0 297.242096 371.0 298.245392 27.0 315.252502 61.0 490.811707 13.0 538.789978 16.0 540.403381 15.0 556.802612 11.0 575.425781 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325942 PEPMASS=853.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 427.0305 Da; putative annotation: N/A; putative formula: C20H17N3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH1_2:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325942 SCANS=4403 71.347801 15.0 78.9571 131.0 96.9683 14.0 134.046402 288.0 158.924606 314.0 176.934494 13.0 272.957794 32.0 290.967804 13.0 328.04361 318.0 329.049194 14.0 346.053986 31.0 408.015198 154.0 409.018585 11.0 426.022888 999.0 427.025513 64.0 429.995911 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325943 PEPMASS=213.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 35.9795 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325943 SCANS=4404 57.033199 35.0 62.2906 11.0 65.997002 25.0 71.0121 15.0 72.276398 17.0 72.279701 19.0 85.028 25.0 99.001999 13.0 99.007401 167.0 111.522797 13.0 129.018097 999.0 130.0215 21.0 155.678207 11.0 159.029297 89.0 176.0439 111.0 177.039307 487.0 212.0923 20.0 213.016693 482.0 213.149597 71.0 213.185303 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325944 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 13.005 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325944 SCANS=4405 48.295601 11.0 53.949902 11.0 54.199299 11.0 57.056999 11.0 71.9841 15.0 85.581802 13.0 88.390503 11.0 91.030998 11.0 97.725899 11.0 99.565804 11.0 121.854103 14.0 125.097198 13.0 125.327103 14.0 131.071396 83.0 143.209305 11.0 152.569702 12.0 153.092194 23.0 170.902298 21.0 171.1026 47.0 197.082001 18.0 197.117798 16.0 198.365402 12.0 202.078796 999.0 203.044601 11.0 203.082199 152.0 206.852097 12.0 215.092499 179.0 215.128799 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325945 PEPMASS=213.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 11.0622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325945 SCANS=4406 47.9431 14.0 49.097 11.0 54.0261 11.0 57.752701 13.0 62.115799 13.0 81.893997 11.0 94.207397 11.0 127.619499 13.0 152.440903 12.0 168.9897 23.0 169.086899 19.0 169.123505 24.0 169.159897 49.0 174.065903 12.0 195.139099 19.0 197.991806 37.0 202.069199 10.0 202.078796 999.0 203.082001 111.0 213.015701 47.0 213.077103 49.0 213.113403 90.0 213.149597 240.0 213.186493 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325946 PEPMASS=497.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.2519 Da; putative annotation: N/A; putative formula: C21H30N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_85NEG:scan:5893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325946 SCANS=4407 71.014099 62.0 72.993401 28.0 75.008904 20.0 85.0299 367.0 87.008904 15.0 89.024902 39.0 95.014297 159.0 96.960403 32.0 99.009201 34.0 101.024597 17.0 103.003899 14.0 113.025002 999.0 115.004204 32.0 117.019501 15.0 131.035599 28.0 133.014999 90.0 157.014694 21.0 175.025803 289.0 251.203293 12.0 321.245697 629.0 417.2677 18.0 497.225006 13.0 497.2771 456.0 497.352814 66.0 497.423309 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325947 PEPMASS=565.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.2822 Da; putative annotation: N/A; putative formula: C25H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:4960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325947 SCANS=4408 54.152802 62.0 54.6688 65.0 57.034 81.0 58.836201 67.0 59.013302 899.0 60.000999 58.0 63.625801 67.0 65.2659 72.0 68.9953 78.0 71.013397 834.0 78.958702 74.0 81.034302 163.0 83.963699 74.0 85.029297 158.0 89.0242 601.0 92.044098 98.0 101.022102 384.0 111.072998 133.0 113.0159 241.0 116.9841 108.0 119.019798 240.0 123.066299 76.0 152.705704 78.0 157.231201 82.0 161.0121 75.0 166.400299 77.0 171.873398 80.0 193.199905 89.0 228.985794 95.0 243.774704 82.0 271.205414 97.0 279.232208 82.0 287.237488 290.0 290.983093 85.0 305.381714 79.0 335.878113 79.0 352.980713 95.0 385.274811 999.0 386.279114 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325948 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of thymidine CollisionEnergy:102040 (delta mass: 46.0928 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_1:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325948 SCANS=4409 112.984299 17.0 125.0345 27.0 151.050293 31.0 241.082901 999.0 242.0867 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325949 PEPMASS=687.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 226.1807 Da; putative annotation: N/A; putative formula: C11H22N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325949 SCANS=4410 55.929298 114.0 60.385101 113.0 101.022797 133.0 112.983803 147.0 150.066895 183.0 160.729202 132.0 165.055496 139.0 165.537201 140.0 225.112396 615.0 278.641602 136.0 299.165588 728.0 461.218292 999.0 521.167419 149.0 687.392517 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325950 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 258.1832 Da; putative annotation: N/A; putative formula: C14H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325950 SCANS=4411 50.1842 31.0 57.033199 85.0 59.0126 230.0 60.9104 29.0 68.846397 27.0 70.205299 31.0 71.012398 490.0 71.179703 34.0 72.9916 238.0 73.028 54.0 75.007202 79.0 79.353203 29.0 79.600998 27.0 83.012604 40.0 85.028 706.0 85.033096 45.0 87.007401 62.0 87.043701 75.0 89.022903 184.0 93.778702 31.0 95.012398 144.0 113.023003 999.0 115.002098 89.0 129.018906 34.0 133.013 243.0 146.907898 30.0 164.763504 34.0 175.0242 67.0 177.092499 35.0 189.091003 204.0 212.510193 32.0 229.084305 77.0 231.099899 206.0 233.028793 34.0 236.755096 33.0 245.079193 247.0 257.079102 298.0 257.175598 351.0 271.095215 216.0 275.091095 68.0 289.069489 35.0 292.645294 37.0 412.710205 35.0 413.104187 44.0 433.112915 120.0 433.206909 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325951 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325951 SCANS=4412 50.571899 17.0 52.113899 11.0 55.017601 24.0 57.033199 97.0 58.004799 13.0 59.009602 21.0 59.0126 478.0 68.996803 24.0 71.012497 269.0 72.991798 63.0 73.028099 33.0 75.007599 145.0 83.012604 18.0 84.020401 16.0 85.028099 644.0 87.007401 125.0 89.023201 99.0 95.012497 189.0 99.007401 244.0 103.002403 61.0 111.007599 29.0 113.015602 27.0 113.023201 375.0 115.002502 44.0 117.018097 81.0 121.028503 31.0 127.8405 16.0 129.018204 52.0 134.036102 999.0 137.0233 131.0 139.0392 35.0 145.679001 13.0 149.059799 404.0 150.030304 16.0 175.023895 44.0 178.026398 914.0 191.923599 17.0 193.035797 18.0 193.050003 932.0 332.411499 15.0 356.352386 17.0 369.081207 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325952 PEPMASS=603.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 262.2276 Da; putative annotation: N/A; putative formula: C14H26N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:19056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325952 SCANS=4413 71.0159 15.0 87.0103 13.0 89.025902 39.0 101.024498 17.0 113.027802 16.0 119.034302 26.0 131.037399 16.0 143.0354 20.0 149.045807 11.0 153.002396 12.0 161.047607 46.0 171.104004 21.0 179.0569 121.0 255.233704 14.0 278.355103 10.0 279.234985 714.0 280.23761 62.0 291.194092 20.0 293.216309 29.0 293.249786 52.0 305.177704 10.0 307.194611 21.0 309.21051 68.0 311.225586 743.0 312.226196 29.0 321.248108 29.0 323.099609 309.0 324.104797 22.0 325.199402 16.0 327.220215 42.0 341.111908 999.0 342.116486 56.0 441.345612 29.0 443.214813 14.0 455.219299 31.0 456.224915 110.0 503.342194 24.0 585.41449 40.0 586.41803 19.0 603.317627 43.0 603.346619 397.0 603.43457 169.0 603.468384 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325953 PEPMASS=455.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325953 SCANS=4414 52.932201 54.0 56.894501 55.0 57.468899 88.0 57.485199 63.0 59.012501 647.0 61.987 133.0 65.312401 60.0 65.428703 75.0 68.996803 218.0 71.012398 503.0 73.028 602.0 75.2873 64.0 80.349197 62.0 80.915199 139.0 85.027901 220.0 87.007301 73.0 89.023003 769.0 91.801697 107.0 99.007401 999.0 101.023003 960.0 101.9702 75.0 103.172997 69.0 103.918503 65.0 112.9842 104.0 113.023003 489.0 119.033699 331.0 139.034897 65.0 143.033905 108.0 161.044098 134.0 179.056 99.0 185.458405 79.0 193.070694 400.0 222.968201 89.0 224.746094 67.0 244.725906 76.0 300.383514 90.0 355.125 392.0 409.058105 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325954 PEPMASS=455.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325954 SCANS=4415 50.9025 39.0 59.012501 543.0 67.8862 42.0 68.996803 104.0 71.012398 457.0 71.253098 44.0 72.605797 39.0 72.991501 46.0 73.027901 198.0 80.915199 68.0 83.012299 66.0 85.027901 149.0 87.007202 43.0 89.022903 999.0 91.799301 100.0 99.007401 347.0 101.023102 681.0 102.101601 48.0 113.023201 321.0 113.0298 57.0 119.0336 470.0 131.0327 46.0 134.0457 176.0 143.033493 97.0 161.044601 57.0 167.522797 44.0 179.055603 103.0 181.412994 50.0 181.769394 51.0 185.060699 41.0 191.055603 57.0 193.070999 70.0 221.065506 72.0 263.076996 74.0 298.846313 44.0 300.023193 63.0 315.025085 48.0 355.123505 203.0 395.234009 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325955 PEPMASS=725.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 222.0727 Da; putative annotation: N/A; putative formula: C12H16P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325955 SCANS=4416 55.017601 11.0 57.033298 13.0 58.004501 14.0 59.009399 14.0 59.012501 522.0 71.012398 507.0 72.991699 36.0 73.028 112.0 81.033096 17.0 83.012398 52.0 85.028099 146.0 87.007401 118.0 89.023003 999.0 91.800003 33.0 95.012604 38.0 97.028297 38.0 99.007401 68.0 101.015999 15.0 101.023003 684.0 111.007698 14.0 113.023003 405.0 113.030998 14.0 115.038902 11.0 119.0336 421.0 125.023003 121.0 131.0336 77.0 137.0233 12.0 141.0177 16.0 143.0336 124.0 149.044098 38.0 161.044403 176.0 161.0569 11.0 167.033905 11.0 179.055099 324.0 185.045303 19.0 193.070801 76.0 203.055496 16.0 221.065903 368.0 222.070206 14.0 245.067505 25.0 249.062195 26.0 263.0784 22.0 305.086304 11.0 323.098999 11.0 355.124512 107.0 383.119293 90.0 499.169403 20.0 517.17627 58.0 670.1297 11.0 679.229614 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325956 PEPMASS=876.678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 697.6222 Da; putative annotation: N/A; putative formula: C42H83NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325956 SCANS=4417 59.014 684.0 71.013901 419.0 75.644203 163.0 80.599197 148.0 89.0242 871.0 100.933899 247.0 101.024803 453.0 102.838097 157.0 113.024399 259.0 119.0355 225.0 131.344604 170.0 144.1483 172.0 337.34729 332.0 438.397003 999.0 522.260925 163.0 522.39978 186.0 627.983521 175.0 696.613586 212.0 876.670715 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325957 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 36.021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325957 SCANS=4418 57.0345 59.0 73.6576 27.0 74.194702 27.0 107.086502 36.0 113.097099 356.0 120.757103 29.0 129.383102 26.0 139.112701 152.0 147.117905 53.0 155.906906 30.0 165.128693 64.0 167.107895 74.0 173.479706 45.0 203.107803 31.0 224.016998 26.0 273.222412 204.0 317.212311 999.0 344.442108 28.0 353.233093 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325958 PEPMASS=837.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100660 Robinin|Kaem-3-Rob-7-Rha|Kaem-3-Gal-Rha-7-Rha|kaempferol-3-O-robinoside-7-O-rhamnoside|Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose|3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)o (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-5-455-4-S_IR02__264:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325958 SCANS=4419 77.887001 69.0 101.585701 72.0 104.564201 79.0 254.911102 79.0 255.029999 113.0 283.025299 735.0 284.033386 520.0 285.040894 238.0 322.99649 145.0 430.0914 143.0 452.523895 78.0 593.149414 580.0 640.83728 84.0 739.209473 999.0 777.16803 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325959 PEPMASS=216.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 35.8963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC127:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325959 SCANS=4420 59.012299 59.0 71.012199 67.0 73.028198 12.0 79.955902 11.0 85.027802 11.0 89.022903 80.0 99.924202 65.0 101.022903 66.0 113.0233 25.0 115.919502 58.0 116.927101 86.0 118.898499 14.0 119.033798 32.0 127.868896 56.0 128.991196 11.0 136.981201 47.0 148.862793 25.0 156.894806 26.0 156.936096 34.0 158.845596 35.0 158.892105 11.0 159.8591 30.0 181.054001 12.0 181.057098 13.0 181.070999 999.0 182.073898 52.0 184.857803 116.0 185.953598 29.0 198.8853 38.0 199.850693 104.0 200.851303 28.0 216.833893 13.0 216.853394 126.0 216.886093 25.0 216.939606 39.0 216.970306 14.0 216.996399 40.0 217.029694 169.0 217.048706 246.0 217.068893 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325960 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325960 SCANS=4421 52.011501 63.0 53.5177 59.0 59.013199 607.0 71.013298 409.0 73.028999 183.0 73.706299 63.0 74.608902 59.0 75.632004 60.0 83.013397 146.0 85.029198 76.0 85.890701 54.0 87.008598 496.0 89.0243 277.0 95.147697 66.0 101.024399 401.0 113.024597 358.0 119.034698 193.0 143.035004 113.0 149.045105 92.0 161.045197 262.0 179.056198 197.0 186.775101 75.0 193.726898 67.0 323.098114 323.0 341.108398 763.0 383.120605 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325961 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 186.008 Da; putative annotation: N/A; putative formula: C10H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325961 SCANS=4422 58.0051 23.0 59.013199 270.0 61.464001 26.0 69.033997 52.0 71.013397 423.0 72.992599 59.0 73.0289 62.0 79.856697 29.0 81.034203 33.0 83.013901 42.0 85.029198 142.0 85.575798 30.0 87.008301 60.0 89.024101 418.0 95.013802 69.0 97.029404 59.0 101.0243 309.0 107.013702 50.0 108.0214 64.0 109.029297 33.0 113.024399 185.0 119.034897 244.0 121.0299 28.0 123.008598 63.0 125.024498 273.0 131.034698 30.0 135.009003 190.0 139.0401 42.0 141.228897 32.0 143.034897 73.0 149.045593 47.0 149.352295 25.0 152.011398 95.0 153.019699 56.0 161.045502 55.0 167.034607 74.0 179.056198 260.0 180.490997 32.0 221.066696 170.0 263.075714 79.0 323.098297 999.0 459.1138 350.0 477.123993 247.0 491.140991 435.0 527.117004 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325962 PEPMASS=600.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 421.1371 Da; putative annotation: N/A; putative formula: C18H11N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325962 SCANS=4423 58.005402 45.0 59.0103 18.0 59.013199 326.0 71.013298 486.0 72.992599 32.0 80.050102 30.0 85.029297 63.0 87.008499 38.0 89.0242 999.0 90.034698 32.0 95.013702 26.0 101.024399 314.0 106.0299 12.0 108.045403 25.0 108.529198 10.0 113.024399 266.0 119.035004 459.0 121.0298 14.0 123.045197 182.0 124.040001 23.0 125.0243 22.0 126.055603 10.0 129.100006 10.0 129.351807 11.0 131.034897 43.0 134.024796 371.0 134.035202 18.0 143.035004 96.0 149.045303 49.0 152.035294 411.0 154.050995 28.0 161.045593 117.0 176.035202 63.0 179.056107 356.0 192.842606 13.0 192.994202 11.0 193.468201 11.0 194.045502 29.0 254.067505 11.0 285.098114 27.0 286.095612 12.0 314.088287 35.0 318.598907 14.0 332.098785 481.0 402.119812 93.0 420.130493 144.0 433.719513 14.0 435.284393 15.0 600.195129 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325963 PEPMASS=325.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0599 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325963 SCANS=4424 55.017899 50.0 57.0336 73.0 59.012798 925.0 69.122498 45.0 71.012802 633.0 72.992104 158.0 73.028397 306.0 75.007797 67.0 75.2584 46.0 78.958 311.0 80.964203 182.0 83.012901 108.0 85.028503 250.0 87.007797 454.0 89.023399 999.0 94.989304 63.0 95.013 78.0 96.959099 153.0 96.968597 101.0 97.028397 90.0 99.007698 117.0 100.0392 45.0 101.023399 600.0 103.078903 53.0 111.008003 90.0 111.018799 44.0 113.023499 350.0 116.369598 58.0 117.018402 46.0 119.034103 141.0 123.044098 49.0 124.999901 49.0 125.023598 62.0 127.039001 56.0 129.018402 125.0 131.034195 99.0 136.039703 43.0 143.034302 87.0 149.044907 49.0 161.044998 305.0 163.060699 232.0 193.071304 499.0 211.001297 83.0 211.170303 67.0 212.004196 78.0 257.043488 55.0 303.499512 52.0 324.073212 98.0 325.057892 75.0 325.114807 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325964 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 180.0628 Da; putative annotation: 6-Amino-5-formamido-1,3-dimethyluracil; LC-tDDA; CE20; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:5769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325964 SCANS=4425 52.940601 25.0 57.032799 36.0 59.0121 120.0 59.585999 23.0 67.017303 29.0 69.0326 36.0 71.012199 272.0 72.991302 505.0 73.027802 729.0 76.864197 30.0 83.012299 53.0 85.027702 565.0 95.0121 120.0 99.007103 187.0 101.022797 128.0 103.038399 41.0 113.022797 999.0 115.002296 30.0 117.327698 25.0 129.018005 68.0 130.542404 29.0 131.033401 320.0 137.644699 26.0 151.418106 25.0 157.012802 30.0 175.023499 371.0 217.363098 31.0 243.205307 32.0 263.220612 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325965 PEPMASS=385.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine61_Top10_NEG:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325965 SCANS=4426 57.033501 146.0 57.033901 274.0 57.034302 224.0 59.012901 126.0 59.013302 158.0 59.013699 141.0 71.012497 244.0 71.0131 434.0 71.013603 578.0 71.014198 452.0 71.014801 253.0 72.992104 117.0 72.992699 169.0 72.993202 260.0 72.993797 134.0 85.027901 305.0 85.028702 582.0 85.029404 842.0 85.030098 740.0 85.030899 444.0 85.031601 172.0 95.014 140.0 95.0149 125.0 96.957397 118.0 96.958298 385.0 96.959198 713.0 96.960098 999.0 96.960999 842.0 96.961899 498.0 96.962799 171.0 99.008301 143.0 99.009201 155.0 99.010201 122.0 113.022102 340.0 113.0233 641.0 113.024399 918.0 113.025497 805.0 113.026703 485.0 113.027802 189.0 209.110397 141.0 209.113297 412.0 209.116196 705.0 209.119003 877.0 209.121902 650.0 209.124802 362.0 385.154388 163.0 385.161499 323.0 385.168701 472.0 385.175812 421.0 385.183014 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325966 PEPMASS=427.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 234.049 Da; putative annotation: N/A; putative formula: C7H10N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325966 SCANS=4427 53.612 15.0 54.560101 17.0 59.013599 68.0 71.013603 46.0 72.992996 145.0 75.008499 37.0 85.029404 40.0 85.079102 17.0 89.0243 97.0 91.002403 21.0 99.008499 42.0 101.024498 46.0 103.003601 130.0 113.024498 168.0 116.624298 21.0 120.750702 19.0 129.019302 124.0 130.721603 22.0 131.035095 121.0 151.602798 19.0 157.014603 24.0 163.024307 24.0 175.024902 47.0 193.017105 45.0 193.035202 999.0 195.051193 785.0 233.042496 38.0 335.273895 22.0 427.088898 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325967 PEPMASS=645.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2726 Da; putative annotation: N/A; putative formula: C22H38N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325967 SCANS=4428 59.012501 327.0 59.643002 75.0 61.1758 60.0 66.871696 68.0 71.012398 247.0 78.860901 81.0 89.023003 607.0 101.023201 173.0 113.023102 212.0 119.033897 282.0 119.428299 65.0 143.033997 209.0 179.054993 999.0 192.225098 62.0 225.059998 177.0 254.376404 74.0 380.742096 80.0 392.304596 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325968 PEPMASS=1441.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (delta mass: 721.3797 Da; putative annotation: N/A; putative formula: C47H52N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3203:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325968 SCANS=4429 113.024002 50.0 157.013306 999.0 158.021896 18.0 175.024307 44.0 562.360718 223.0 563.363586 23.0 702.370117 16.0 720.379028 598.0 721.385376 170.0 722.380127 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325969 PEPMASS=1279.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384648-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (delta mass: 640.1569 Da; putative annotation: N/A; putative formula: C40H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325969 SCANS=4430 165.018707 16.0 271.023895 49.0 285.039093 14.0 299.019989 315.0 300.024506 12.0 313.032593 19.0 314.044189 963.0 315.051605 173.0 639.156311 999.0 640.161926 214.0 641.16217 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325970 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 312.1052 Da; putative annotation: N/A; putative formula: C9H16N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325970 SCANS=4431 54.0285 11.0 55.018299 15.0 57.033901 16.0 58.005299 39.0 59.0131 266.0 61.298698 11.0 65.039101 12.0 69.033997 22.0 71.013298 483.0 72.992401 61.0 73.028999 368.0 78.835297 10.0 81.034103 34.0 83.013199 12.0 83.049896 125.0 85.029099 99.0 87.0084 46.0 89.024101 635.0 93.034401 634.0 99.008698 69.0 99.045197 106.0 101.0243 373.0 102.4263 12.0 105.525803 11.0 109.029503 36.0 111.045097 185.0 113.0243 61.0 119.034698 53.0 125.024696 25.0 129.019806 23.0 131.034897 273.0 137.024399 188.0 143.034897 31.0 149.045395 999.0 155.035202 75.0 159.647003 11.0 173.045395 630.0 191.056 125.0 251.076706 13.0 281.085388 13.0 293.088013 21.0 300.07431 14.0 311.097412 40.0 396.09259 14.0 466.167389 13.0 485.082794 14.0 485.190399 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325971 PEPMASS=487.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 308.098 Da; putative annotation: N/A; putative formula: C10H12N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325971 SCANS=4432 117.034599 34.0 119.050102 39.0 134.037292 28.0 135.045197 999.0 145.029495 151.0 163.040298 27.0 179.034897 392.0 297.098206 18.0 307.082214 200.0 341.087311 44.0 443.134613 66.0 487.123688 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325972 PEPMASS=317.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 35.9787 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325972 SCANS=4433 57.0345 18.0 80.9683 12.0 83.050598 37.0 109.034401 14.0 116.070801 26.0 119.086197 19.0 121.066498 42.0 121.101097 15.0 123.080803 96.0 137.057907 28.0 137.097107 14.0 138.067001 12.0 139.074097 30.0 145.104202 58.0 153.093796 17.0 164.081802 13.0 169.085098 31.0 171.118103 269.0 188.079193 14.0 189.128601 92.0 201.126007 80.0 207.140594 99.0 219.138199 56.0 237.150406 273.0 281.090515 17.0 281.112396 40.0 281.140594 999.0 317.109802 128.0 317.1539 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325973 PEPMASS=1162.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 821.6111 Da; putative annotation: N/A; putative formula: C51H79N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325973 SCANS=4434 84.989098 26.0 89.022797 51.0 101.023003 35.0 113.0233 23.0 119.033501 35.0 126.903397 16.0 143.033997 22.0 152.9944 47.0 161.0448 33.0 168.042007 14.0 179.055695 148.0 180.058701 19.0 253.217804 12.0 255.231903 203.0 256.236389 44.0 279.232605 13.0 281.247894 217.0 282.252594 68.0 283.241699 22.0 283.265686 76.0 303.232086 73.0 304.235901 14.0 327.2323 88.0 328.236115 19.0 341.108307 999.0 342.111389 228.0 343.112701 78.0 377.085999 17.0 417.240509 20.0 419.256714 62.0 437.2659 28.0 439.223907 11.0 463.223602 18.0 480.309509 13.0 674.486328 14.0 675.492126 17.0 715.575317 105.0 716.584717 34.0 738.507385 20.0 744.551514 85.0 745.563599 163.0 746.568604 283.0 747.497498 49.0 748.498596 21.0 762.510986 22.0 768.549988 14.0 770.573303 47.0 820.46759 26.0 1082.832642 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325974 PEPMASS=348.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 174.934 Da; putative annotation: N/A; putative formula: H2NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325974 SCANS=4435 58.030998 68.0 59.013199 62.0 88.039703 137.0 96.973198 48.0 114.019699 35.0 115.004501 70.0 130.049301 202.0 156.026794 122.0 174.0439 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325975 PEPMASS=941.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:0_20:3) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11-trienoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9937 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_58.156:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325975 SCANS=4436 241.011597 25.0 255.230606 22.0 279.231812 15.0 281.247406 20.0 305.245392 24.0 391.223999 17.0 553.270386 18.0 859.528809 999.0 860.547424 12.0 883.523926 30.0 941.451111 16.0 941.477478 16.0 941.520203 47.0 941.591003 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325976 PEPMASS=943.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00692 PI 36:2 (delta mass: 81.9945 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_84.39:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325976 SCANS=4437 241.011505 23.0 279.231598 35.0 283.263702 42.0 419.2547 27.0 581.308472 38.0 861.544678 999.0 885.544983 11.0 943.549377 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325977 PEPMASS=947.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 484.1213 Da; putative annotation: N/A; putative formula: C19H20N10O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325977 SCANS=4438 66.847801 16.0 70.906601 14.0 72.028702 16.0 81.830498 15.0 92.742401 17.0 107.014297 28.0 151.004501 79.0 163.003494 18.0 178.998795 28.0 226.028198 24.0 227.035202 24.0 243.030396 100.0 254.023499 27.0 255.029999 211.0 271.024902 541.0 300.027588 593.0 301.034698 144.0 338.566498 16.0 340.613098 19.0 401.211212 18.0 445.197815 18.0 463.088715 999.0 477.822601 20.0 490.455902 19.0 757.216675 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325978 PEPMASS=1101.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 574.1683 Da; putative annotation: N/A; putative formula: C34H30N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_90RM_GW-4579-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run744:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325978 SCANS=4439 109.029503 20.0 111.045097 44.0 121.029404 263.0 123.045097 45.0 137.024307 79.0 155.035004 92.0 405.11911 73.0 421.114197 16.0 423.129913 15.0 527.118408 14.0 527.155029 999.0 573.160889 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325979 PEPMASS=306.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022911 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 125.1278 Da; putative annotation: N/A; putative formula: C7H15N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325979 SCANS=4440 50.866199 25.0 53.103699 25.0 59.012299 44.0 71.012299 45.0 89.023003 32.0 101.022903 55.0 112.2174 31.0 119.034103 29.0 124.120201 546.0 181.070297 999.0 202.813995 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325980 PEPMASS=519.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 178.0496 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325980 SCANS=4441 59.012798 646.0 71.013 145.0 75.007797 468.0 85.028397 113.0 87.007797 114.0 89.023499 519.0 96.074997 58.0 97.028603 165.0 101.023598 256.0 105.0186 176.0 106.712402 59.0 113.024002 179.0 119.033997 157.0 128.034195 75.0 129.018997 114.0 130.086594 57.0 131.034393 110.0 141.0186 110.0 149.045395 70.0 161.045197 213.0 174.076706 475.0 175.024796 181.0 175.080307 133.0 176.056305 87.0 177.040207 460.0 179.055298 305.0 181.911194 58.0 221.066406 206.0 237.061096 93.0 306.200989 130.0 343.595306 58.0 383.120789 71.0 483.138397 254.0 519.15802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325981 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 72.0488 Da; putative annotation: N/A; putative formula: C4H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325981 SCANS=4442 59.013 181.0 63.0368 49.0 65.401604 52.0 89.023499 144.0 90.711502 51.0 94.029297 50.0 97.029503 51.0 101.059898 91.0 105.8769 54.0 108.044899 57.0 111.0075 52.0 115.697601 47.0 134.036407 58.0 149.059998 136.0 175.039505 348.0 178.027206 123.0 193.050293 999.0 193.069595 90.0 221.082504 97.0 221.131302 60.0 265.072113 119.0 265.118011 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325982 PEPMASS=591.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 412.2108 Da; putative annotation: N/A; putative formula: C22H36O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325982 SCANS=4443 50.582699 180.0 53.4296 142.0 54.675098 157.0 59.012798 723.0 71.012703 610.0 89.023201 796.0 101.023102 587.0 101.7286 196.0 113.0233 232.0 119.034798 269.0 146.324402 222.0 161.045303 202.0 168.117004 176.0 194.286102 157.0 221.039093 468.0 429.213501 775.0 591.268982 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325983 PEPMASS=943.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 768.2207 Da; putative annotation: N/A; putative formula: C45H36O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325983 SCANS=4444 57.033699 14.0 59.013 78.0 63.961601 15.0 64.969597 36.0 71.013199 96.0 72.9925 88.0 73.028702 16.0 85.028999 250.0 87.008301 15.0 89.024002 36.0 95.013496 94.0 99.0084 13.0 101.0242 19.0 103.003502 37.0 113.024399 999.0 114.027603 25.0 115.003502 48.0 129.019699 22.0 131.034897 28.0 133.014206 79.0 139.993805 12.0 141.001602 149.0 153.016998 32.0 157.013702 21.0 164.075195 23.0 175.024796 395.0 193.035294 26.0 198.059494 148.0 240.105698 26.0 284.096313 529.0 285.100098 30.0 298.112091 54.0 366.099609 42.0 420.111298 12.0 440.102905 11.0 482.109589 37.0 591.181824 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325984 PEPMASS=1113.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347572-02_C30H39NO9_Pentanedioic acid, 2-[(2R,2'R,6'S,8a'S)-6'-(acetyloxy)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4-hydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 557.2654 Da; putative annotation: N/A; putative formula: C29H40N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325984 SCANS=4445 245.068695 13.0 366.205994 12.0 392.2211 19.0 408.256989 23.0 424.213989 12.0 426.229187 19.0 434.234985 233.0 435.238312 12.0 452.244995 166.0 453.24649 10.0 468.278687 15.0 494.255707 293.0 495.25769 33.0 512.266724 384.0 513.26947 50.0 538.244629 130.0 539.245178 24.0 556.256714 999.0 557.258789 201.0 558.260315 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325985 PEPMASS=319.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ala (delta mass: 160.0853 Da; putative annotation: N/A; putative formula: C6H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:5215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325985 SCANS=4446 61.9879 29.0 61.988098 28.0 72.044998 30.0 72.045303 33.0 72.045601 22.0 79.9571 28.0 79.957397 31.0 79.957802 21.0 87.055298 22.0 87.055702 57.0 87.056099 96.0 87.056503 112.0 87.0569 81.0 87.057198 44.0 88.0392 71.0 88.039597 236.0 88.040001 432.0 88.040398 603.0 88.040802 514.0 88.041199 311.0 88.041496 123.0 88.041901 34.0 96.959503 38.0 96.9599 57.0 96.960403 54.0 96.9608 35.0 98.060204 24.0 98.060699 42.0 98.061096 52.0 98.0616 38.0 98.062103 21.0 115.086304 63.0 115.086899 120.0 115.087502 174.0 115.087997 155.0 115.0886 96.0 115.089203 41.0 128.035095 27.0 128.035797 26.0 159.073395 25.0 159.074295 87.0 159.075302 314.0 159.076202 646.0 159.077194 999.0 159.078094 994.0 159.079102 641.0 159.080002 310.0 159.080994 90.0 159.081894 31.0 159.082901 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325986 PEPMASS=385.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325986 SCANS=4447 57.0331 81.0 59.012299 44.0 68.934402 13.0 84.020203 19.0 85.003799 27.0 85.028 999.0 85.055099 21.0 86.031303 19.0 87.007103 12.0 103.002098 15.0 129.018097 87.0 134.035904 19.0 147.028702 174.0 190.937607 17.0 191.018906 862.0 191.109604 12.0 192.022507 32.0 193.049698 44.0 209.029602 199.0 367.066498 13.0 385.077789 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325987 PEPMASS=1518.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00573 PE 36:5 (delta mass: 781.5603 Da; putative annotation: N/A; putative formula: C46H75N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325987 SCANS=4448 140.012299 48.0 196.037506 29.0 205.196701 13.0 253.217499 422.0 254.221298 23.0 255.232498 21.0 259.242615 55.0 279.233002 17.0 300.981201 13.0 303.233795 548.0 304.237396 46.0 450.262085 38.0 736.49353 999.0 737.496277 151.0 738.501404 29.0 760.491089 20.0 761.491699 40.0 762.507324 35.0 1518.043335 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325988 PEPMASS=275.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ESTDmix_ESTDmix-1ugmL_1_Rg70to1050-CE102040-leaf-S1_Run318:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325988 SCANS=4449 59.0131 22.0 79.956902 53.0 117.034698 21.0 134.037399 298.0 149.060593 50.0 178.027206 64.0 193.050598 999.0 215.032196 12.0 275.053192 46.0 275.16861 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325989 PEPMASS=711.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 386.1963 Da; putative annotation: N/A; putative formula: C21H30N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:13:scan:4120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325989 SCANS=4450 72.993301 163.0 75.009003 16.0 80.319702 11.0 93.992599 12.0 97.596298 10.0 105.020401 443.0 114.057503 13.0 150.435898 11.0 151.076599 13.0 156.697098 12.0 183.010696 84.0 197.026993 22.0 235.1716 21.0 257.387695 12.0 295.190887 28.0 325.187103 999.0 325.311096 50.0 479.579193 13.0 627.140015 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325990 PEPMASS=329.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 182.0793 Da; putative annotation: N/A; putative formula: C7H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:5174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325990 SCANS=4451 57.033199 55.0 57.0336 99.0 57.034 132.0 57.034401 105.0 57.034801 61.0 57.035198 18.0 59.012901 21.0 59.013302 23.0 59.013699 18.0 78.958397 31.0 78.959 34.0 85.026901 33.0 85.027702 122.0 85.028397 235.0 85.029198 342.0 85.0299 308.0 85.030602 190.0 85.031403 81.0 85.032097 23.0 87.005997 33.0 87.006699 128.0 87.0075 269.0 87.008301 417.0 87.009102 414.0 87.009804 265.0 87.010597 127.0 87.011398 37.0 103.038101 18.0 103.039101 32.0 103.040001 43.0 103.041 34.0 103.042 19.0 129.016602 23.0 129.018005 42.0 129.019394 57.0 129.020798 45.0 129.022202 26.0 146.044601 21.0 146.046295 33.0 146.048004 23.0 147.023499 55.0 147.025208 224.0 147.026901 543.0 147.028595 887.0 147.030304 999.0 147.031998 694.0 147.033707 371.0 147.0354 116.0 147.037094 37.0 147.038803 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325991 PEPMASS=377.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 189.0643 Da; putative annotation: N/A; putative formula: C8H15NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX3_60stepped_1E5_Top5_1:scan:2685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325991 SCANS=4452 58.028999 68.0 58.029202 98.0 58.0294 87.0 58.029701 53.0 59.012699 60.0 59.012901 145.0 59.0131 238.0 59.013401 278.0 59.013599 197.0 59.013802 107.0 100.075699 53.0 100.076202 98.0 100.076698 139.0 100.077202 121.0 100.077599 73.0 102.054199 50.0 102.054703 172.0 102.055199 372.0 102.055702 590.0 102.056198 624.0 102.056702 417.0 102.057198 211.0 102.057701 60.0 128.033493 135.0 128.034195 310.0 128.034805 501.0 128.035507 555.0 128.036194 381.0 128.036896 200.0 128.037598 57.0 144.064804 48.0 144.065598 89.0 144.066406 125.0 144.0672 108.0 144.0681 66.0 146.045502 41.0 146.046295 41.0 170.0439 91.0 170.044998 153.0 170.046097 186.0 170.047104 137.0 170.048203 77.0 188.051804 56.0 188.052994 190.0 188.054199 496.0 188.055405 826.0 188.056595 999.0 188.057907 732.0 188.059097 410.0 188.060303 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325992 PEPMASS=700.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 521.5195 Da; putative annotation: N/A; putative formula: C34H67NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325992 SCANS=4453 55.019199 15.0 59.014 999.0 60.5121 17.0 61.4049 12.0 71.014 468.0 73.029701 41.0 74.782898 10.0 83.014099 25.0 85.029701 68.0 86.849297 13.0 87.009003 22.0 89.024696 620.0 89.5569 14.0 90.913803 12.0 95.014099 27.0 96.721603 14.0 100.933899 526.0 101.024696 438.0 113.024902 224.0 115.921204 14.0 119.035301 312.0 124.277702 12.0 130.944595 369.0 131.0354 33.0 141.017303 53.0 143.035507 44.0 149.045807 25.0 161.046005 41.0 179.056702 131.0 209.191895 16.0 225.320007 13.0 227.201996 13.0 237.223007 49.0 239.239105 42.0 241.217804 19.0 252.233398 65.0 254.249695 16.0 255.233307 56.0 268.229401 14.0 280.265686 182.0 296.26059 25.0 338.365112 14.0 490.499207 62.0 506.497192 53.0 514.904907 13.0 520.510681 20.0 536.50592 94.0 538.521912 566.0 700.573975 685.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325993 PEPMASS=594.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 382.1377 Da; putative annotation: N/A; putative formula: C17H22N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325993 SCANS=4454 65.143997 16.0 71.999496 16.0 79.956802 80.0 80.9646 117.0 137.235901 17.0 146.563004 17.0 212.002304 999.0 213.006195 40.0 236.557602 18.0 253.973999 19.0 283.304596 16.0 474.070587 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325994 PEPMASS=705.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 493.056 Da; putative annotation: N/A; putative formula: C14H23NO14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325994 SCANS=4455 57.306599 12.0 62.187 10.0 79.956902 52.0 80.092598 11.0 80.9646 68.0 82.912903 12.0 95.946503 13.0 110.310204 12.0 137.709305 14.0 212.002304 999.0 213.006302 64.0 240.237198 14.0 407.617401 15.0 431.352997 13.0 446.993011 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325995 PEPMASS=810.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 631.5875 Da; putative annotation: N/A; putative formula: C37H73N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325995 SCANS=4456 59.012798 999.0 70.991997 14.0 70.9963 25.0 71.012802 640.0 72.992203 16.0 73.028503 18.0 78.958099 37.0 83.012901 28.0 85.028503 51.0 87.007797 26.0 88.039497 20.0 89.023499 984.0 95.013 29.0 101.023598 651.0 113.023804 288.0 119.034401 251.0 131.034393 40.0 143.034805 41.0 149.045502 21.0 152.995605 69.0 161.045303 27.0 179.056107 26.0 237.222504 39.0 276.233093 11.0 278.248505 117.0 281.248688 26.0 283.263794 147.0 288.232605 17.0 303.233002 34.0 306.243805 38.0 309.277588 11.0 323.330688 89.0 351.326813 23.0 353.34079 15.0 369.337097 49.0 392.351715 12.0 394.368896 83.0 419.25351 22.0 437.266296 15.0 602.584412 12.0 630.584106 256.0 648.593628 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325996 PEPMASS=218.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 15.9942 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325996 SCANS=4457 74.023499 32.0 119.015602 90.0 130.065201 28.0 131.068604 73.0 132.044205 30.0 144.044495 26.0 145.047501 34.0 147.063507 20.0 174.058105 158.0 175.058807 32.0 177.127594 22.0 192.069199 127.0 202.053497 999.0 203.054596 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325997 PEPMASS=346.778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:3890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325997 SCANS=4458 59.012299 11.0 78.946404 20.0 78.957497 999.0 78.971603 18.0 92.926399 152.0 94.9235 65.0 96.967903 383.0 134.045303 117.0 135.029404 102.0 135.047897 11.0 138.977997 21.0 150.978104 41.0 176.860397 22.0 190.000397 12.0 192.988602 16.0 210.999405 634.0 212.003098 53.0 218.855499 13.0 220.849899 28.0 275.122803 10.0 346.053894 123.0 347.036987 349.0 347.138885 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325998 PEPMASS=181.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 12.0366 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:6814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325998 SCANS=4459 62.3605 144.0 92.920197 167.0 92.994102 335.0 96.960602 398.0 110.685898 143.0 122.038002 397.0 123.009102 457.0 123.0457 603.0 124.016701 748.0 151.040207 999.0 161.086304 157.0 165.056305 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017325999 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 160.0734 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run158:scan:1811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017325999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017325999 SCANS=4460 89.024399 22.0 107.013901 20.0 119.035004 16.0 123.045197 16.0 125.024498 30.0 135.045197 251.0 151.003693 904.0 151.014694 20.0 161.024506 74.0 162.027802 35.0 163.029602 18.0 179.056198 70.0 202.078796 43.0 287.056091 999.0 325.082886 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326000 PEPMASS=822.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.3683 Da; putative annotation: N/A; putative formula: C35H55N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326000 SCANS=4461 59.013802 329.0 64.866798 29.0 70.065598 34.0 71.014 451.0 72.993202 365.0 73.029602 95.0 75.008797 390.0 75.011101 43.0 77.421204 30.0 80.314499 33.0 83.014 41.0 84.796303 32.0 85.029701 496.0 87.008904 107.0 89.024597 107.0 95.014 101.0 96.433601 30.0 99.009102 215.0 101.024399 86.0 103.003799 175.0 113.024597 999.0 114.028 92.0 115.003601 49.0 117.019501 46.0 121.5336 31.0 129.019394 32.0 131.035202 137.0 132.385605 31.0 133.014206 46.0 140.970505 31.0 149.462997 32.0 152.456894 34.0 157.014297 59.0 175.024994 243.0 193.035706 543.0 194.039093 83.0 247.489304 33.0 287.285614 38.0 289.056793 59.0 351.057587 706.0 352.061401 207.0 409.551086 45.0 574.978088 34.0 644.42627 30.0 709.595093 40.0 714.106873 35.0 745.954224 35.0 780.994202 32.0 821.397278 82.0 822.404297 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326001 PEPMASS=314.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 141.04 Da; putative annotation: N/A; putative formula: C2H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326001 SCANS=4462 56.1269 13.0 62.528198 13.0 63.270802 14.0 68.100899 14.0 71.013298 20.0 72.004799 23.0 72.008598 438.0 73.028999 159.0 74.0243 269.0 81.034203 18.0 83.049698 43.0 85.029297 26.0 93.034401 304.0 93.040001 26.0 99.008797 36.0 99.045197 57.0 105.706596 18.0 109.029503 20.0 111.045197 90.0 118.050903 999.0 137.024597 78.0 137.605194 18.0 137.762604 15.0 143.033905 18.0 144.935501 16.0 155.035202 43.0 157.5746 14.0 159.280899 15.0 173.045395 309.0 181.573593 17.0 182.818497 16.0 270.059814 20.0 314.085785 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326002 PEPMASS=983.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 672.2641 Da; putative annotation: N/A; putative formula: C42H41O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326002 SCANS=4463 59.013 13.0 71.013199 16.0 83.049797 155.0 89.024101 24.0 93.034302 23.0 109.029297 18.0 121.029404 150.0 122.0326 15.0 189.091904 157.0 190.095596 13.0 205.086807 284.0 206.090103 36.0 311.128601 999.0 312.131989 187.0 491.191498 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326003 PEPMASS=590.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 244.0679 Da; putative annotation: N/A; putative formula: C21H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326003 SCANS=4464 67.438904 30.0 78.957603 728.0 96.968102 231.0 134.045898 37.0 150.979095 32.0 192.9897 18.0 211.000305 86.0 346.055298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326004 PEPMASS=463.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 232.1422 Da; putative annotation: N/A; putative formula: C10H20N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326004 SCANS=4465 74.024803 28.0 141.104706 12.0 143.119293 226.0 169.099106 108.0 169.136093 16.0 187.109497 923.0 231.1362 999.0 261.12439 22.0 298.140594 27.0 373.183411 15.0 373.217499 17.0 419.196686 15.0 427.2211 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326005 PEPMASS=415.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 236.1761 Da; putative annotation: N/A; putative formula: C11H20N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:9314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326005 SCANS=4466 57.033401 14.0 59.012402 621.0 71.008003 20.0 71.012299 261.0 72.9916 13.0 73.028099 20.0 75.007004 16.0 76.020897 13.0 78.957497 41.0 83.012199 16.0 85.027802 55.0 87.007103 139.0 89.022797 295.0 89.028702 20.0 95.012398 17.0 96.967697 12.0 97.064201 11.0 99.006798 14.0 101.022697 215.0 110.974197 17.0 113.022598 175.0 119.033302 143.0 125.095398 281.0 129.017502 21.0 131.033493 12.0 141.015198 45.0 143.033905 13.0 152.994095 171.0 168.932297 16.0 169.010101 121.0 169.085602 23.0 170.978699 12.0 171.1008 341.0 187.095703 114.0 223.712296 14.0 235.168594 260.0 237.184402 100.0 239.163696 25.0 243.123306 40.0 251.010895 21.0 251.126205 20.0 253.180695 25.0 261.133209 77.0 273.148193 13.0 279.230713 504.0 280.233887 64.0 284.110504 18.0 316.225189 12.0 336.088898 13.0 415.231903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326006 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 276.1004 Da; putative annotation: N/A; putative formula: C8H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_11NEG:scan:4826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326006 SCANS=4467 51.500401 18.0 59.0326 19.0 62.743999 21.0 67.320999 19.0 70.392403 17.0 71.014297 23.0 72.9935 38.0 73.029701 26.0 85.030197 323.0 90.922798 21.0 95.014603 137.0 101.025101 24.0 113.025398 999.0 121.030403 48.0 131.036102 51.0 175.026505 371.0 187.114395 108.0 189.057602 48.0 231.104797 116.0 275.095612 192.0 451.109589 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326007 PEPMASS=458.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 246.137 Da; putative annotation: N/A; putative formula: C14H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_3NEG:scan:3406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326007 SCANS=4468 79.957802 74.0 80.965599 87.0 132.046295 49.0 212.003906 999.0 458.207794 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326008 PEPMASS=763.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of aloesin (delta mass: 370.19 Da; putative annotation: N/A; putative formula: C14H26N8O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326008 SCANS=4469 200.703506 23.0 203.073502 52.0 215.065308 24.0 231.071793 91.0 245.081894 160.0 248.045395 12.0 255.069901 63.0 273.077911 453.0 273.1315 28.0 285.08139 79.0 286.994202 25.0 303.084412 33.0 351.105896 26.0 393.119812 999.0 393.170105 29.0 394.129791 32.0 396.751495 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326009 PEPMASS=863.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 576.1267 Da; putative annotation: N/A; putative formula: C30H24O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3315:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326009 SCANS=4470 79.427803 12.0 83.019997 14.0 86.139801 29.0 107.014603 40.0 125.024597 37.0 135.045898 402.0 151.005203 999.0 161.028595 13.0 169.0168 32.0 269.043915 20.0 287.057404 862.0 288.06369 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326010 PEPMASS=935.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid (delta mass: 468.1331 Da; putative annotation: N/A; putative formula: C28H24N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326010 SCANS=4471 85.0289 21.0 99.008904 45.0 103.001999 24.0 113.024002 152.0 115.002899 23.0 117.017899 36.0 117.031403 30.0 129.016907 31.0 175.024307 126.0 247.079102 33.0 248.083893 93.0 261.090607 18.0 275.0755 33.0 276.078705 999.0 277.084106 27.0 291.102295 237.0 292.105194 51.0 467.13559 301.0 468.141998 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326011 PEPMASS=577.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 384.2282 Da; putative annotation: N/A; putative formula: C28H32O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:6600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326011 SCANS=4472 56.588299 36.0 59.013599 40.0 63.969002 15.0 71.013702 42.0 72.992996 80.0 77.666397 16.0 85.029297 20.0 86.030998 17.0 89.0243 53.0 96.9599 24.0 101.024399 29.0 103.003601 62.0 108.668297 17.0 113.024498 103.0 131.035095 62.0 133.014206 49.0 146.878006 18.0 153.0168 20.0 154.996506 129.0 157.014893 20.0 169.766296 19.0 175.024597 29.0 184.390594 20.0 193.020706 15.0 193.0354 999.0 215.017197 121.0 261.02359 95.0 271.335693 17.0 416.531189 20.0 509.276398 746.0 531.259216 75.0 541.248779 55.0 577.265503 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326012 PEPMASS=516.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 370.1111 Da; putative annotation: N/A; putative formula: C13H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326012 SCANS=4473 70.029503 17.0 74.024696 62.0 84.045197 15.0 98.024597 12.0 104.035301 17.0 116.035301 141.0 146.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326013 PEPMASS=479.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 304.0902 Da; putative annotation: N/A; putative formula: C13H21O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326013 SCANS=4474 59.0135 65.0 65.948799 34.0 71.013901 41.0 75.008301 56.0 85.024803 29.0 85.029404 153.0 87.759598 29.0 95.013802 59.0 99.008499 78.0 102.579102 32.0 103.003601 67.0 110.292198 34.0 112.985703 56.0 113.024399 999.0 167.1073 458.0 175.024704 469.0 192.103897 33.0 193.035004 258.0 195.582596 37.0 235.095306 227.0 303.161285 59.0 343.139496 477.0 411.127289 249.0 411.189606 306.0 458.819794 41.0 479.232788 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326014 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.1422 Da; putative annotation: N/A; putative formula: C17H26OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326014 SCANS=4475 59.0135 56.0 59.436798 20.0 71.013702 63.0 72.992897 46.0 73.029602 68.0 75.008698 46.0 85.029404 228.0 89.0242 31.0 95.013802 72.0 99.008698 110.0 103.0037 63.0 113.024399 999.0 115.003799 44.0 116.9282 30.0 117.0196 45.0 124.2248 27.0 129.019104 47.0 173.638702 26.0 175.024597 320.0 191.107697 532.0 193.035599 41.0 199.445099 29.0 235.096207 53.0 245.117798 33.0 309.134308 606.0 309.167389 50.0 312.352905 27.0 485.260101 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326015 PEPMASS=937.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 776.4225 Da; putative annotation: N/A; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326015 SCANS=4476 71.0131 644.0 72.992302 13.0 73.028702 175.0 75.008003 14.0 83.0131 76.0 85.028801 231.0 87.008003 61.0 89.023697 552.0 95.0131 64.0 97.028801 47.0 99.008102 82.0 101.023697 844.0 103.039299 39.0 111.008102 71.0 113.023804 571.0 115.039398 27.0 119.034401 316.0 124.016098 17.0 125.023804 82.0 129.018799 66.0 131.034393 118.0 141.018799 59.0 143.0345 153.0 149.044998 25.0 159.029602 64.0 161.045197 302.0 163.060806 26.0 179.056 77.0 205.071701 23.0 221.066895 144.0 247.082504 23.0 449.292114 11.0 467.302185 221.0 611.345215 129.0 613.361816 23.0 629.355896 609.0 773.398621 27.0 775.415283 214.0 791.410217 127.0 937.468201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326016 PEPMASS=578.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 225.0637 Da; putative annotation: N/A; putative formula: C10H11NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326016 SCANS=4477 58.2528 67.0 59.1535 68.0 59.824402 60.0 66.261902 57.0 70.579201 78.0 85.958702 66.0 90.531799 62.0 90.879303 66.0 107.721298 73.0 112.182899 72.0 135.043503 202.0 164.567398 65.0 173.044296 512.0 177.522903 70.0 179.034607 398.0 181.074997 74.0 191.055099 166.0 194.022995 82.0 229.625198 81.0 297.411102 71.0 325.504791 92.0 332.762787 76.0 353.088104 999.0 378.581604 70.0 578.155273 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326017 PEPMASS=338.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 145.0523 Da; putative annotation: N/A; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326017 SCANS=4478 56.257599 15.0 56.677101 14.0 57.944901 14.0 59.0135 88.0 62.195599 14.0 71.013702 55.0 72.992996 139.0 75.008698 26.0 85.029503 93.0 87.008499 20.0 89.0243 119.0 95.013496 29.0 99.008598 20.0 101.0242 67.0 103.003502 130.0 113.016899 12.0 113.0243 276.0 113.0317 26.0 117.018898 20.0 120.168701 17.0 129.003693 15.0 129.019104 30.0 131.034698 92.0 133.014206 28.0 142.505997 17.0 157.013306 21.0 162.055496 42.0 163.006607 18.0 163.023697 22.0 175.024307 63.0 193.019394 22.0 193.035202 999.0 258.076385 21.0 314.622894 17.0 338.088715 385.0 338.127289 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326018 PEPMASS=403.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 74.0365 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326018 SCANS=4479 71.012299 10.0 83.048599 11.0 89.022903 23.0 91.038597 116.0 97.064499 18.0 99.080002 45.0 111.080002 38.0 125.095802 32.0 127.111397 40.0 139.111496 85.0 159.065308 21.0 171.101593 240.0 173.080795 29.0 183.138 55.0 187.096298 17.0 193.122101 22.0 201.112198 10.0 209.117294 14.0 211.133194 303.0 229.144104 163.0 293.212585 37.0 311.222687 122.0 329.233307 999.0 403.197296 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326019 PEPMASS=716.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 627.5004 Da; putative annotation: N/A; putative formula: C35H69N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m20:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326019 SCANS=4480 55.014 22.0 58.0009 37.0 59.008701 999.0 60.012001 22.0 71.0084 586.0 72.011703 27.0 72.988098 51.0 78.954803 458.0 83.010101 30.0 85.0261 111.0 87.006104 37.0 89.021599 481.0 90.025703 25.0 95.012299 31.0 96.968903 28.0 101.023499 410.0 102.0271 20.0 113.023499 216.0 119.034103 238.0 120.037598 19.0 131.033997 34.0 143.034302 64.0 152.994995 199.0 161.044601 43.0 179.055405 87.0 225.221802 126.0 226.2258 29.0 239.238007 39.0 253.217606 63.0 255.232895 583.0 256.235992 84.0 271.227814 65.0 272.232208 17.0 280.263397 52.0 281.248413 530.0 282.251801 104.0 283.264099 217.0 296.260101 60.0 434.269806 21.0 452.278107 20.0 480.310303 32.0 534.489624 249.0 535.492004 156.0 536.495972 28.0 552.500183 94.0 553.503601 48.0 674.514587 25.0 714.552124 144.0 715.558105 135.0 716.526184 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326020 PEPMASS=765.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 590.3119 Da; putative annotation: N/A; putative formula: C42H42N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:5642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326020 SCANS=4481 71.014198 35.0 85.029999 365.0 89.024803 12.0 95.014503 135.0 101.025002 13.0 103.004204 16.0 113.025101 999.0 115.004303 11.0 120.082703 88.0 124.077698 46.0 131.035904 26.0 133.015198 26.0 175.026199 314.0 215.120697 28.0 240.128693 19.0 241.136505 21.0 243.152206 33.0 253.136902 71.0 255.152405 333.0 257.168304 22.0 285.127014 55.0 287.142609 282.0 289.15799 38.0 369.177094 15.0 376.242706 12.0 397.208496 17.0 420.23349 20.0 464.222198 13.0 589.308105 240.0 765.34137 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326021 PEPMASS=556.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 344.0738 Da; putative annotation: N/A; putative formula: C12H12N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326021 SCANS=4482 79.957703 96.0 80.965599 85.0 96.960403 10.0 110.976196 13.0 131.038406 10.0 132.046295 43.0 136.900803 23.0 172.992294 15.0 180.891098 54.0 210.995895 31.0 212.003693 999.0 246.8694 10.0 248.975098 10.0 311.929596 54.0 343.042694 23.0 364.018494 15.0 397.970215 12.0 443.975586 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326022 PEPMASS=212.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 10.0054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326022 SCANS=4483 47.577599 11.0 56.253101 11.0 57.803001 11.0 62.444199 10.0 86.199699 12.0 152.664795 11.0 152.723694 17.0 152.814407 11.0 168.066498 15.0 168.103195 68.0 190.485397 12.0 194.082794 19.0 202.068604 12.0 202.078705 999.0 203.082306 148.0 212.000793 13.0 212.056396 47.0 212.093094 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326023 PEPMASS=311.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 18.0143 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326023 SCANS=4484 123.084297 14.0 125.097397 64.0 155.112701 10.0 180.013596 22.0 185.116196 125.0 197.119003 49.0 267.237091 27.0 275.207092 17.0 277.225189 20.0 293.212891 999.0 311.160614 32.0 311.178711 29.0 311.223206 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326024 PEPMASS=728.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 516.1388 Da; putative annotation: N/A; putative formula: C25H28N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326024 SCANS=4485 53.820099 18.0 79.955597 103.0 80.453201 18.0 80.9636 151.0 90.109001 25.0 91.791702 48.0 91.796799 28.0 127.826103 21.0 132.044601 35.0 146.448105 22.0 212.001694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326025 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326025 SCANS=4486 59.013699 999.0 59.015598 48.0 59.0163 30.0 71.013702 469.0 71.016197 20.0 71.017097 13.0 72.992996 12.0 73.029404 10.0 83.013802 20.0 85.029404 104.0 87.008698 22.0 89.0243 715.0 89.027702 24.0 89.029198 20.0 93.0345 14.0 95.013802 53.0 101.024399 300.0 108.021698 17.0 110.000999 10.0 113.024498 260.0 119.035004 334.0 121.029503 74.0 123.045197 208.0 125.024399 90.0 131.035004 55.0 137.995895 18.0 143.035004 126.0 149.045593 57.0 152.011505 14.0 153.019394 118.0 161.045593 184.0 167.034897 21.0 168.042801 33.0 169.014297 76.0 169.050705 11.0 173.500107 11.0 179.056107 911.0 179.064804 14.0 179.070404 14.0 202.078796 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326026 PEPMASS=1043.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 702.139 Da; putative annotation: N/A; putative formula: C41H34O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326026 SCANS=4487 101.022598 14.0 101.023201 19.0 101.023697 15.0 113.022697 14.0 113.0233 17.0 113.023903 12.0 119.0326 13.0 119.033302 20.0 119.033997 21.0 119.034698 14.0 143.033005 13.0 143.033905 15.0 161.042694 19.0 161.043793 26.0 161.044907 21.0 178.291107 15.0 178.292404 15.0 179.0513 32.0 179.052597 64.0 179.053894 98.0 179.055206 97.0 179.056503 61.0 179.0578 28.0 237.085999 17.0 237.087906 30.0 237.089905 39.0 237.091797 30.0 237.093796 17.0 341.084015 19.0 341.087311 27.0 341.090698 27.0 341.094086 64.0 341.097504 225.0 341.100891 540.0 341.104309 881.0 341.107605 999.0 341.110992 697.0 341.11441 373.0 341.117798 112.0 341.121185 29.0 379.058502 13.0 379.0625 17.0 379.066498 13.0 617.136902 18.0 617.145081 54.0 617.153381 92.0 617.161621 115.0 617.1698 86.0 617.177979 49.0 617.186279 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326027 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326027 SCANS=4488 53.568401 33.0 57.032902 48.0 59.012501 999.0 71.012497 598.0 72.991699 723.0 73.028099 135.0 75.007401 190.0 78.957603 77.0 79.955803 149.0 80.963799 226.0 82.959396 41.0 83.012703 42.0 85.028 321.0 87.007202 76.0 89.023102 220.0 89.123901 33.0 94.979301 53.0 95.012398 89.0 99.007301 45.0 101.022797 257.0 103.002296 109.0 105.017899 783.0 113.022903 443.0 119.033401 94.0 129.017899 36.0 130.997101 82.0 131.033493 68.0 133.012695 37.0 175.024704 63.0 193.033997 380.0 280.998291 77.0 281.050903 931.0 281.087097 384.0 281.137207 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326028 PEPMASS=214.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D1:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326028 SCANS=4489 55.9585 12.0 59.013199 14.0 70.373199 12.0 71.049698 52.0 75.3088 13.0 81.315598 13.0 83.013496 14.0 85.332397 12.0 97.065697 18.0 99.0812 111.0 102.086304 15.0 115.767799 13.0 125.097099 139.0 127.112801 409.0 130.087006 19.0 153.092606 82.0 171.102707 999.0 186.112305 70.0 214.116196 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326029 PEPMASS=477.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 149.9257 Da; putative annotation: N/A; putative formula: C2H-2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326029 SCANS=4490 59.013199 23.0 71.013298 22.0 83.049797 203.0 84.053101 11.0 89.024101 37.0 109.029404 57.0 121.029503 251.0 122.032799 17.0 147.045105 73.0 179.071304 67.0 205.086899 577.0 206.090195 82.0 217.086807 11.0 327.123688 999.0 328.127106 249.0 477.1763 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326030 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 150.0527 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:4223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326030 SCANS=4491 50.979401 48.0 56.513 60.0 58.005299 67.0 59.013199 999.0 61.276699 60.0 71.013397 598.0 72.9925 115.0 75.709801 54.0 85.6082 59.0 86.644699 61.0 87.008499 107.0 89.0242 380.0 90.753403 72.0 99.008598 59.0 100.823303 60.0 101.0243 269.0 114.443398 59.0 126.796303 74.0 131.035202 78.0 137.178802 58.0 149.045395 166.0 161.045593 83.0 179.056107 455.0 194.3022 92.0 195.599503 68.0 232.917099 62.0 239.072205 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326031 PEPMASS=404.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.0525 Da; putative annotation: N/A; putative formula: C6H8N7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326031 SCANS=4492 55.5173 19.0 55.6021 17.0 59.0112 32.0 59.0126 436.0 66.907097 241.0 67.999496 20.0 71.012497 317.0 72.1492 19.0 73.756699 21.0 81.012001 18.0 82.076698 18.0 82.887901 19.0 87.007401 41.0 89.023201 841.0 96.927597 18.0 100.039299 463.0 101.023201 278.0 113.023399 256.0 119.033997 194.0 123.175102 19.0 124.039299 37.0 128.034393 999.0 131.034195 177.0 131.952499 22.0 142.050201 233.0 143.034195 46.0 146.045105 26.0 149.0448 27.0 161.0448 106.0 170.045197 108.0 179.055496 489.0 188.055603 79.0 203.6978 19.0 219.255798 20.0 221.066406 162.0 332.303986 21.0 355.082214 19.0 360.835114 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326032 PEPMASS=410.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 237.063 Da; putative annotation: N/A; putative formula: C5H12N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:6040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326032 SCANS=4493 52.465698 14.0 52.480099 14.0 54.1073 15.0 54.756001 15.0 56.2854 15.0 56.552399 16.0 63.838501 15.0 72.991501 113.0 79.999397 18.0 81.249298 19.0 83.5952 18.0 85.027802 184.0 92.187897 28.0 92.192703 26.0 96.958603 75.0 110.999397 46.0 111.007202 999.0 129.018005 96.0 147.044205 33.0 148.038696 41.0 154.997299 230.0 162.054703 26.0 173.007904 419.0 174.054596 76.0 191.018906 56.0 236.055298 54.0 410.063812 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326033 PEPMASS=386.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 195.0616 Da; putative annotation: N/A; putative formula: C4H5N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:5310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326033 SCANS=4494 55.0177 14.0 57.033001 91.0 58.0364 19.0 59.012199 26.0 63.333 13.0 68.996597 12.0 71.012199 50.0 72.991501 20.0 78.710297 12.0 82.794502 12.0 83.012001 19.0 84.020103 41.0 85.024002 24.0 85.027901 999.0 86.031197 200.0 87.006897 16.0 87.858704 12.0 89.022499 22.0 92.189003 21.0 92.194 15.0 101.023003 15.0 103.002197 22.0 108.8312 12.0 111.007202 22.0 115.0019 15.0 121.028099 17.0 122.036102 143.0 124.015099 80.0 129.017807 101.0 130.021301 28.0 133.012894 21.0 136.015106 25.0 137.022995 151.0 147.028397 57.0 148.031693 19.0 149.022995 24.0 150.027603 18.0 153.018295 17.0 154.025604 96.0 165.038803 15.0 185.212296 13.0 191.018707 326.0 192.022293 48.0 194.020706 61.0 194.054001 15.0 209.029495 619.0 210.030899 16.0 223.046097 28.0 257.98999 12.0 275.372009 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326034 PEPMASS=768.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 589.5431 Da; putative annotation: N/A; putative formula: C38H71NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:11296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326034 SCANS=4495 55.017502 18.0 57.033199 24.0 58.004601 15.0 59.012501 999.0 59.738602 13.0 63.3311 12.0 65.394203 27.0 67.232903 11.0 71.012398 509.0 71.225304 14.0 71.228699 17.0 72.991699 61.0 73.028397 17.0 78.957397 15.0 82.460701 13.0 83.012299 23.0 85.028198 84.0 85.402199 23.0 87.007401 13.0 89.017799 17.0 89.023102 323.0 95.012299 28.0 101.023102 256.0 113.023003 128.0 119.033401 206.0 127.051903 10.0 131.033493 13.0 138.597595 12.0 143.033493 54.0 143.399094 12.0 149.044403 16.0 161.044296 27.0 179.054794 60.0 278.248901 29.0 281.284607 93.0 306.244293 16.0 309.279297 23.0 318.335693 12.0 327.288696 28.0 352.320496 44.0 387.245514 13.0 558.425415 14.0 588.535706 408.0 606.546509 185.0 768.471375 24.0 768.600525 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326035 PEPMASS=559.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Altamisic acid (delta mass: 280.1459 Da; putative annotation: N/A; putative formula: C11H24N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8495:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326035 SCANS=4496 96.015099 21.0 111.0439 34.0 123.083099 18.0 138.027405 13.0 145.066406 23.0 149.103195 33.0 159.080994 30.0 173.138504 67.0 188.086197 26.0 191.145096 119.0 193.122192 22.0 202.112305 18.0 207.140198 24.0 217.126404 96.0 220.107101 23.0 235.136398 64.0 237.117905 43.0 261.110809 30.0 279.122803 999.0 282.048401 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326036 PEPMASS=321.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 119.1562 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326036 SCANS=4497 61.461399 10.0 79.558296 10.0 108.226799 10.0 116.928703 15.0 152.6297 13.0 152.730499 16.0 202.078705 999.0 203.082397 137.0 207.601807 11.0 251.498596 11.0 277.253296 35.0 303.234009 18.0 321.170105 17.0 321.208099 19.0 321.242615 194.0 321.280609 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326037 PEPMASS=273.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 172.111 Da; putative annotation: N/A; putative formula: C10H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326037 SCANS=4498 57.033001 94.0 80.963997 10.0 101.023598 999.0 130.086105 26.0 171.1026 115.0 211.131897 14.0 229.144897 12.0 255.123093 14.0 273.134796 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326038 PEPMASS=251.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 81.9528 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326038 SCANS=4499 59.013802 40.0 79.957703 120.0 80.965401 283.0 81.951202 28.0 82.960403 13.0 95.050102 27.0 96.9589 34.0 98.955803 21.0 105.035004 28.0 121.027901 23.0 122.035202 176.0 123.044601 287.0 124.0485 92.0 125.050797 54.0 125.065804 15.0 150.585007 42.0 151.0392 999.0 153.0242 26.0 153.044495 282.0 158.035004 13.0 169.048004 99.0 169.060593 18.0 171.046997 126.0 187.039795 28.0 190.983505 57.0 220.954498 72.0 235.983307 42.0 251.006104 487.0 251.026306 38.0 251.058304 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326039 PEPMASS=764.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 585.1839 Da; putative annotation: N/A; putative formula: C42H23N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326039 SCANS=4500 53.7882 157.0 55.7136 158.0 56.803902 159.0 59.0131 546.0 65.753304 147.0 67.194702 140.0 71.013298 940.0 72.543098 162.0 76.7257 138.0 85.029297 340.0 85.365402 144.0 89.0242 905.0 94.112999 164.0 101.024597 445.0 113.024902 399.0 119.034798 353.0 121.029297 999.0 134.024506 369.0 144.746704 184.0 152.035202 484.0 161.044907 173.0 166.053497 191.0 179.056396 220.0 206.3125 198.0 244.740799 166.0 263.317902 153.0 402.116089 208.0 506.147308 220.0 567.955505 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326040 PEPMASS=663.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.2686 Da; putative annotation: N/A; putative formula: C26H36N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326040 SCANS=4501 56.5681 70.0 59.012901 990.0 63.282001 79.0 71.0131 636.0 73.028801 100.0 76.0382 75.0 85.028999 162.0 89.024002 730.0 89.455299 74.0 89.571999 77.0 91.889297 104.0 101.024101 515.0 113.0243 217.0 119.034798 268.0 143.035202 124.0 161.045593 117.0 165.891907 80.0 166.0858 82.0 179.056198 210.0 194.367599 82.0 221.067001 148.0 231.1026 86.0 263.077087 100.0 304.628693 92.0 305.236115 271.0 349.227905 365.0 362.651001 93.0 448.362488 83.0 481.266205 235.0 523.943604 95.0 611.480103 94.0 631.587891 79.0 643.316223 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326041 PEPMASS=715.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 536.4928 Da; putative annotation: N/A; putative formula: C34H60N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:6541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326041 SCANS=4502 51.4618 122.0 53.262501 106.0 59.014099 999.0 59.5135 99.0 60.0177 151.0 71.014297 423.0 89.024803 739.0 90.027901 127.0 91.028999 115.0 101.024803 304.0 113.024696 218.0 119.0354 305.0 125.217102 131.0 225.223801 116.0 261.148987 116.0 272.2323 107.0 295.937988 107.0 297.262512 111.0 313.218414 177.0 339.198792 224.0 357.206787 292.0 395.260406 153.0 534.478577 266.0 535.485413 248.0 552.496094 115.0 553.49762 210.0 697.419189 129.0 715.403687 149.0 715.547302 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326042 PEPMASS=643.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.2649 Da; putative annotation: N/A; putative formula: C24H32N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326042 SCANS=4503 59.014099 999.0 71.014099 575.0 75.090103 123.0 89.024803 907.0 101.024803 500.0 113.025101 329.0 119.035797 459.0 124.130699 109.0 141.092804 606.0 179.056793 353.0 302.072601 125.0 316.093689 131.0 321.157013 324.0 323.057587 190.0 341.068695 283.0 443.099396 594.0 588.156006 108.0 607.172913 375.0 643.252075 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326043 PEPMASS=1112.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 755.5521 Da; putative annotation: N/A; putative formula: C38H73N7O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:4398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326043 SCANS=4504 51.1548 31.0 81.541801 29.0 145.424194 30.0 156.770401 29.0 179.109497 44.0 196.742203 28.0 243.953201 33.0 245.155594 54.0 311.201691 60.0 313.219208 96.0 339.195709 166.0 357.208588 999.0 446.690613 33.0 754.372803 72.0 782.368713 37.0 929.738403 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326044 PEPMASS=805.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 448.1876 Da; putative annotation: N/A; putative formula: C21H29N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:5520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326044 SCANS=4505 179.109894 13.0 191.108093 29.0 277.21759 11.0 311.202393 14.0 313.218292 131.0 339.198395 76.0 357.093109 10.0 357.208496 999.0 447.107391 11.0 737.406921 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326045 PEPMASS=834.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:3 (delta mass: 66.0537 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:8460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326045 SCANS=4506 140.010101 17.0 140.011002 17.0 196.036606 17.0 261.256287 18.0 261.258514 18.0 281.243805 20.0 281.246307 30.0 281.24881 28.0 281.251404 17.0 282.24649 31.0 282.248993 49.0 282.251587 51.0 282.254089 34.0 282.256714 17.0 283.252014 20.0 283.254608 50.0 283.257202 134.0 283.259705 234.0 283.262299 319.0 283.264801 268.0 283.267395 161.0 283.269989 60.0 285.269012 16.0 305.229706 22.0 305.232513 19.0 305.235413 38.0 305.23819 139.0 305.241089 435.0 305.243988 756.0 305.246796 999.0 305.249695 794.0 305.252594 470.0 305.255402 168.0 305.258301 48.0 480.296692 41.0 480.302399 67.0 480.308014 79.0 480.31369 57.0 480.319305 31.0 768.520203 57.0 768.531616 137.0 768.54303 223.0 768.554504 251.0 768.565918 175.0 768.577393 94.0 768.588806 30.0 776.577026 18.0 776.588623 28.0 776.60022 29.0 776.611877 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326046 PEPMASS=631.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307041 NP-000004(11) (delta mass: 67.9905 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:4911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326046 SCANS=4507 165.064896 10.0 259.114288 19.0 296.07309 27.0 297.080597 31.0 323.052185 26.0 325.07251 39.0 335.049286 22.0 337.077698 27.0 353.064301 176.0 365.066986 14.0 375.047607 96.0 383.077606 151.0 395.065002 29.0 413.083099 54.0 419.071686 14.0 425.086487 41.0 434.135101 17.0 443.095306 93.0 455.100891 11.0 461.112305 11.0 473.108398 109.0 485.107605 15.0 503.112701 48.0 503.144012 13.0 563.14209 999.0 585.120728 77.0 585.250183 24.0 585.357117 23.0 595.269409 50.0 631.129822 18.0 631.208374 40.0 631.282898 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326047 PEPMASS=211.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 37.9745 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_9:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326047 SCANS=4508 51.911301 20.0 60.157001 19.0 65.179001 21.0 66.310898 21.0 71.229202 141.0 73.027901 110.0 87.554001 22.0 93.033501 254.0 96.7351 85.0 97.583702 19.0 99.007599 31.0 111.044296 140.0 137.023605 128.0 143.033707 55.0 155.034393 118.0 173.044403 999.0 175.048706 29.0 188.056702 23.0 211.132294 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326048 PEPMASS=545.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.0866 Da; putative annotation: N/A; putative formula: C20H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326048 SCANS=4509 58.005402 16.0 59.013199 158.0 69.034302 16.0 71.013397 183.0 72.992699 22.0 85.029297 16.0 87.008499 50.0 89.0242 430.0 95.013702 26.0 101.024399 158.0 101.0308 13.0 113.024498 106.0 119.034897 217.0 121.029404 33.0 121.066101 102.0 123.045502 18.0 131.035095 23.0 139.003998 41.0 139.076508 17.0 143.035004 65.0 149.024597 18.0 149.045593 16.0 161.045807 63.0 165.055801 58.0 179.056198 348.0 209.045395 77.0 303.124298 12.0 329.102814 155.0 347.113708 41.0 347.172699 11.0 509.165985 999.0 545.141113 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326049 PEPMASS=479.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 240.0994 Da; putative annotation: N/A; putative formula: C12H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326049 SCANS=4510 180.070297 16.0 193.078293 25.0 195.092804 233.0 212.071106 12.0 221.071304 137.0 239.082794 999.0 239.175507 10.0 349.246094 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326050 PEPMASS=222.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326050 SCANS=4511 66.603104 68.0 75.817802 62.0 76.097801 68.0 94.390099 59.0 95.311203 73.0 100.7127 69.0 119.037003 94.0 120.044296 76.0 123.901398 232.0 128.005997 69.0 134.024094 277.0 135.031998 101.0 147.164993 60.0 148.095596 107.0 149.729202 75.0 150.056 74.0 162.018997 69.0 163.027206 999.0 168.279999 68.0 173.463501 144.0 178.050598 831.0 189.992493 80.0 204.005798 83.0 222.040802 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326051 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Traumatic acid (delta mass: 228.1358 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326051 SCANS=4512 91.914902 14.0 165.128403 281.0 166.131699 34.0 183.138901 999.0 184.142197 127.0 209.117996 13.0 227.128998 956.0 228.132294 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326052 PEPMASS=613.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxycytidine 5'-monophosphate (delta mass: 307.0549 Da; putative annotation: N/A; putative formula: C11H17NO5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_F1-F12_NEG:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326052 SCANS=4513 53.514801 13.0 54.4394 13.0 69.8405 15.0 75.2929 14.0 78.9562 18.0 78.958504 536.0 85.404099 14.0 96.969002 276.0 110.035301 129.0 123.495903 14.0 173.524002 281.0 176.994995 188.0 183.097702 20.0 184.3918 16.0 195.005493 703.0 263.042511 109.0 271.574799 15.0 296.82251 18.0 306.028503 30.0 306.048615 999.0 307.052094 60.0 443.293304 14.0 513.649597 15.0 577.983398 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326053 PEPMASS=505.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 330.1223 Da; putative annotation: N/A; putative formula: C9H24N4O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326053 SCANS=4514 71.014198 40.0 72.993401 23.0 85.0299 325.0 87.009102 12.0 89.024902 12.0 95.014297 121.0 101.025002 16.0 103.004303 13.0 113.025002 999.0 115.004204 26.0 122.061699 19.0 131.035797 55.0 133.015106 24.0 148.781494 10.0 157.015198 12.0 175.025803 353.0 193.036606 38.0 213.104599 53.0 238.112701 18.0 241.1362 40.0 253.136398 443.0 267.115906 32.0 285.126404 292.0 297.126495 27.0 311.105286 18.0 329.116486 189.0 473.159698 110.0 505.148407 54.0 505.213013 12.0 505.26709 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326054 PEPMASS=506.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.0124 Da; putative annotation: N/A; putative formula: C11H5N7O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:4596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326054 SCANS=4515 77.965797 18.0 85.0299 311.0 86.033203 77.0 95.014297 126.0 96.0177 48.0 103.004097 11.0 113.024902 999.0 114.028297 340.0 175.025803 328.0 176.029099 153.0 204.985703 200.0 205.989395 87.0 206.038895 11.0 207.042603 11.0 285.012512 200.0 286.015686 322.0 329.002594 193.0 330.005707 391.0 506.039001 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326055 PEPMASS=237.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 58.0014 Da; putative annotation: N/A; putative formula: CH2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326055 SCANS=4516 55.018398 38.0 55.0219 20.0 57.033798 30.0 57.099998 24.0 58.005199 41.0 59.013199 993.0 59.015598 21.0 62.093899 24.0 69.033997 28.0 70.729797 23.0 71.013298 591.0 71.055099 22.0 71.374496 19.0 72.9925 76.0 73.028999 145.0 74.0242 62.0 75.008301 809.0 79.956902 114.0 80.964798 93.0 83.013496 65.0 83.471703 25.0 84.0448 28.0 85.029198 172.0 86.000603 92.0 87.008499 254.0 89.024101 341.0 91.126503 24.0 92.039703 47.0 95.0131 29.0 97.029503 46.0 98.024498 33.0 99.008598 34.0 101.021599 421.0 106.975403 32.0 113.0158 223.0 117.006897 54.0 119.019699 64.0 122.879204 34.0 123.9925 77.0 129.003998 34.0 130.316605 25.0 133.947998 26.0 153.029404 32.0 193.063797 54.0 199.0569 27.0 219.045395 55.0 227.689697 35.0 237.057205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326056 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 196.147 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326056 SCANS=4517 51.683701 147.0 78.937401 194.0 83.287003 182.0 85.0298 247.0 89.933296 181.0 106.925201 226.0 125.834297 209.0 145.512299 178.0 214.915802 293.0 220.098801 464.0 249.328094 212.0 274.881592 999.0 275.880615 293.0 346.481812 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326057 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098400_n:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326057 SCANS=4518 50.634499 19.0 57.051601 20.0 59.009998 20.0 59.012402 155.0 70.861801 23.0 71.012398 282.0 73.027901 108.0 78.958298 23.0 79.520401 23.0 81.033302 34.0 85.027901 83.0 87.007301 49.0 87.043602 49.0 89.023102 127.0 99.007301 45.0 101.023102 285.0 113.023102 164.0 118.492897 26.0 119.033501 57.0 130.085907 42.0 136.914001 27.0 143.033905 49.0 153.091202 243.0 159.029602 53.0 161.044601 376.0 175.097107 26.0 179.055893 45.0 225.149399 999.0 254.770096 27.0 301.072388 41.0 329.165192 40.0 387.202789 468.0 433.205994 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326058 PEPMASS=251.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:7417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326058 SCANS=4519 53.361 16.0 57.2132 16.0 59.3237 15.0 60.341 15.0 65.990898 17.0 69.201302 20.0 70.922203 16.0 80.865402 18.0 121.029701 47.0 135.045395 20.0 140.632599 18.0 149.024506 80.0 150.098694 21.0 163.040207 61.0 165.055801 60.0 177.011398 37.0 177.019302 999.0 178.022507 111.0 179.034897 36.0 185.647003 20.0 192.005905 28.0 192.819794 17.0 207.029907 186.0 218.993607 34.0 235.996506 41.0 251.019897 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326059 PEPMASS=739.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tiliroside (delta mass: 146.0376 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326059 SCANS=4520 68.994598 16.0 93.0336 10.0 107.012604 11.0 112.984497 29.0 117.033501 34.0 119.049202 77.0 121.028503 19.0 145.028595 375.0 146.032394 36.0 151.002808 60.0 163.003098 11.0 163.0392 130.0 185.060303 11.0 187.039093 12.0 220.659805 13.0 227.035004 69.0 228.0392 11.0 229.050293 39.0 241.050293 14.0 255.029999 206.0 256.036194 72.0 257.045105 46.0 283.025085 35.0 284.032715 660.0 285.040192 999.0 286.043701 174.0 287.0448 22.0 289.071289 21.0 307.083008 15.0 329.177185 12.0 453.120087 49.0 454.122192 13.0 575.121826 20.0 593.133484 21.0 594.130615 11.0 739.168518 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326060 PEPMASS=359.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 166.0479 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326060 SCANS=4521 59.0131 269.0 59.016102 11.0 71.013298 77.0 72.992401 21.0 75.008301 108.0 85.029099 18.0 89.024002 64.0 101.0242 13.0 103.003601 983.0 129.019196 10.0 147.029999 11.0 165.040298 316.0 165.054703 11.0 193.0354 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326061 PEPMASS=375.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310954 Dinoterb|2-tert-butyl-4,6-dinitro-phenol|Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro- (delta mass: 135.9754 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:7794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326061 SCANS=4522 51.9067 24.0 56.556999 26.0 65.271896 24.0 66.564102 26.0 66.705299 30.0 79.7341 25.0 103.040298 62.0 107.086601 34.0 121.654297 28.0 134.432098 27.0 143.050003 58.0 151.076401 89.0 170.561203 31.0 176.0336 31.0 178.050293 43.0 179.071594 116.0 194.046707 35.0 207.041199 757.0 208.061203 34.0 209.069901 64.0 239.067398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326062 PEPMASS=176.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:25:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326062 SCANS=4523 56.356201 11.0 67.029099 71.0 69.411003 11.0 78.958099 12.0 85.028603 10.0 92.024399 42.0 106.027603 54.0 106.0401 33.0 107.035301 29.0 118.965599 25.0 119.049301 38.0 119.969101 11.0 130.379593 13.0 133.014893 236.0 133.051193 999.0 134.035095 19.0 135.030594 11.0 146.960007 22.0 147.963699 33.0 149.059906 17.0 176.057404 674.0 176.070908 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326063 PEPMASS=444.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 103.0993 Da; putative annotation: N/A; putative formula: CH9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326063 SCANS=4524 59.015099 133.0 59.020901 208.0 71.013199 163.0 71.017303 163.0 89.025002 999.0 89.120499 109.0 101.025597 369.0 107.0345 40.0 113.023598 205.0 119.035599 672.0 131.034302 133.0 179.055298 723.0 341.107697 535.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326064 PEPMASS=355.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 42.9916 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B1:scan:3391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326064 SCANS=4525 59.014099 10.0 83.050697 11.0 108.045898 16.0 122.061798 10.0 159.032501 13.0 160.0401 33.0 161.044907 22.0 187.027802 14.0 188.034805 36.0 189.039795 32.0 225.100098 11.0 240.125397 18.0 241.106705 16.0 250.1539 17.0 253.095901 16.0 256.081085 12.0 267.117096 11.0 268.1185 101.0 268.164307 18.0 269.101288 44.0 270.097687 42.0 281.057495 11.0 282.061707 45.0 283.069397 11.0 284.113312 49.0 294.097809 25.0 294.144287 19.0 295.077698 20.0 296.077789 42.0 297.084808 60.0 310.09259 59.0 311.105408 56.0 312.10849 999.0 312.148712 37.0 338.087891 224.0 338.134094 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326065 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 176.068 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326065 SCANS=4526 59.012299 12.0 71.012199 13.0 73.028 10.0 85.028 13.0 95.012703 14.0 101.022903 14.0 107.012398 26.0 108.020203 26.0 109.028099 22.0 111.007202 13.0 121.027802 14.0 122.036003 27.0 123.007401 46.0 123.0438 446.0 124.015503 17.0 135.029694 18.0 137.022903 13.0 139.038895 15.0 151.002396 69.0 152.0103 176.0 153.018402 12.0 154.025803 14.0 167.033798 999.0 181.033203 18.0 181.049606 405.0 239.070999 34.0 253.050598 59.0 255.066605 11.0 299.092896 17.0 328.080811 24.0 343.106415 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326066 PEPMASS=401.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.121 Da; putative annotation: N/A; putative formula: C13H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326066 SCANS=4527 62.199001 17.0 65.007202 15.0 71.014198 92.0 72.993202 59.0 75.008904 21.0 80.162598 16.0 80.965302 21.0 81.202003 16.0 85.0299 397.0 89.024597 27.0 95.014297 169.0 96.125504 16.0 101.025002 21.0 113.025002 999.0 115.004097 58.0 131.0354 31.0 133.014999 78.0 141.235504 16.0 143.321793 16.0 157.014603 19.0 165.093002 168.0 175.025803 248.0 193.035797 19.0 225.114594 150.0 238.4142 18.0 395.131195 18.0 401.144409 37.0 401.184296 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326067 PEPMASS=977.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326067 SCANS=4528 71.012398 999.0 72.991699 70.0 73.028 325.0 75.003601 50.0 75.007401 420.0 75.264397 26.0 76.0215 29.0 79.378799 32.0 81.032997 29.0 81.240898 27.0 83.012497 156.0 85.028099 974.0 85.033302 47.0 85.999397 28.0 87.007401 357.0 87.0438 101.0 89.023102 402.0 95.012497 268.0 99.001404 24.0 99.007401 604.0 101.023102 593.0 103.038803 145.0 104.390999 38.0 111.007202 48.0 112.015198 87.0 113.023003 552.0 115.002701 41.0 115.038803 234.0 119.033501 105.0 120.908096 32.0 131.033905 232.0 139.002396 53.0 143.033707 326.0 145.0495 90.0 157.012802 79.0 161.0439 45.0 163.060196 124.0 205.070297 204.0 402.372406 34.0 416.81131 39.0 418.847198 36.0 557.696716 33.0 941.512817 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326068 PEPMASS=684.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 505.45 Da; putative annotation: N/A; putative formula: C32H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:7710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326068 SCANS=4529 55.017502 15.0 56.048 10.0 56.050499 27.0 57.033199 13.0 58.004601 27.0 58.051601 11.0 59.012501 999.0 59.015301 13.0 71.012497 573.0 71.768898 10.0 72.9916 47.0 73.028198 15.0 76.058296 23.0 83.012398 21.0 85.028297 98.0 87.007401 14.0 89.023102 409.0 95.012398 36.0 96.777603 34.0 96.792999 11.0 99.0075 11.0 101.023102 331.0 113.023003 163.0 119.0336 197.0 131.033005 28.0 143.0336 46.0 149.044601 14.0 161.044296 30.0 179.054993 80.0 183.174301 42.0 197.189804 63.0 211.168198 11.0 229.180801 22.0 243.195801 21.0 254.212799 15.0 255.2323 19.0 268.228912 25.0 396.180786 25.0 423.699493 13.0 504.442413 501.0 505.445709 17.0 522.452515 227.0 577.773682 11.0 684.384827 19.0 684.506104 440.0 684.627075 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326069 PEPMASS=753.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 292.1526 Da; putative annotation: N/A; putative formula: C13H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326069 SCANS=4530 59.013199 133.0 68.994904 13.0 71.013199 132.0 72.993103 11.0 73.029198 80.0 74.357697 13.0 83.013496 13.0 83.090302 12.0 84.115601 13.0 85.0289 62.0 89.0242 80.0 97.029503 22.0 99.0084 55.0 99.304298 13.0 101.024399 164.0 108.879601 16.0 112.985901 26.0 113.024696 67.0 113.097603 239.0 115.040001 34.0 125.0243 17.0 128.732803 15.0 132.052704 13.0 137.381805 14.0 139.001205 14.0 140.980698 20.0 151.041 18.0 153.169098 13.0 156.980392 14.0 159.007202 298.0 159.102295 659.0 164.585297 14.0 197.081299 16.0 233.066803 19.0 247.431107 14.0 299.1651 999.0 358.02359 16.0 461.219513 315.0 526.340698 15.0 591.912292 19.0 593.266296 852.0 593.362915 20.0 635.577209 15.0 686.36853 16.0 751.468018 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326070 PEPMASS=281.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxycoumarin-4-acetic acid (delta mass: 46.0036 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:ResuspMix1_neg_3restart:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326070 SCANS=4531 147.042007 310.0 163.037094 53.0 191.032196 999.0 207.0271 31.0 209.043106 14.0 235.0224 796.0 235.059097 15.0 253.033203 787.0 280.862 16.0 281.030396 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326071 PEPMASS=463.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 270.0953 Da; putative annotation: N/A; putative formula: C9H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326071 SCANS=4532 59.013199 233.0 62.8284 24.0 63.723301 21.0 71.013298 67.0 72.014801 29.0 89.0242 46.0 91.8909 33.0 103.0037 863.0 120.996399 24.0 192.198593 26.0 193.0354 999.0 463.237091 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326072 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 87.0685 Da; putative annotation: N/A; putative formula: C4H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_502:scan:5873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326072 SCANS=4533 54.808998 58.0 58.029202 188.0 65.117996 59.0 78.638702 67.0 90.034897 220.0 104.602798 69.0 116.050499 490.0 117.034698 128.0 118.029602 359.0 144.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326073 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0422 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-3-E188_IR002__045:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326073 SCANS=4534 50.366901 42.0 52.762501 43.0 52.819599 38.0 56.6991 37.0 59.012199 848.0 71.012199 999.0 71.608902 42.0 73.027802 116.0 77.876198 49.0 82.592003 50.0 85.027802 70.0 89.022697 827.0 90.223099 45.0 90.928802 47.0 93.061401 43.0 101.022797 677.0 113.022903 255.0 114.925003 43.0 131.033707 362.0 149.044205 106.0 152.382904 45.0 154.078293 54.0 158.361298 46.0 176.536804 45.0 205.261902 48.0 221.084305 49.0 276.500214 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326074 PEPMASS=539.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.0952 Da; putative annotation: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate; putative formula: C15H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F7:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326074 SCANS=4535 50.8997 60.0 63.589401 57.0 64.537003 58.0 85.877602 61.0 89.745201 59.0 133.398193 64.0 138.0327 152.0 139.041595 80.0 153.055801 112.0 166.999298 76.0 181.012695 70.0 182.022202 547.0 183.029999 423.0 196.037994 151.0 197.045807 999.0 211.060699 100.0 256.201813 77.0 302.482697 65.0 327.071198 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326075 PEPMASS=756.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 430.1968 Da; putative annotation: 17.beta.-Estradiol 3-.beta.-D-glucuronide; putative formula: C24H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF51_NEG:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326075 SCANS=4536 71.013298 21.0 75.008301 26.0 85.029099 210.0 87.0084 16.0 89.024002 15.0 95.013397 109.0 99.008301 72.0 103.003197 34.0 107.037201 16.0 113.023903 548.0 117.0187 27.0 129.018906 28.0 150.055405 299.0 175.0242 151.0 326.087189 999.0 756.279175 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326076 PEPMASS=637.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 458.1948 Da; putative annotation: Platyphylloside; putative formula: C25H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326076 SCANS=4537 54.903801 58.0 59.012501 619.0 71.012398 326.0 79.1698 58.0 85.028099 146.0 89.022797 282.0 101.023102 193.0 113.023201 247.0 115.718399 70.0 148.403793 65.0 171.101593 96.0 247.464096 66.0 269.118195 77.0 295.135101 100.0 313.144897 999.0 457.188507 240.0 475.197388 179.0 637.249512 914.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326077 PEPMASS=204.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 44.0096 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:3320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326077 SCANS=4538 106.0261 45.0 106.0271 97.0 106.028198 153.0 106.029198 156.0 106.030197 101.0 106.031303 49.0 116.047798 127.0 116.049004 275.0 116.050201 435.0 116.051399 449.0 116.052597 295.0 116.053703 146.0 131.036301 66.0 131.037704 94.0 131.039093 80.0 131.040497 48.0 132.045105 51.0 132.046494 50.0 159.030502 58.0 159.032394 87.0 159.034302 81.0 159.036194 50.0 160.033707 60.0 160.035599 249.0 160.037598 573.0 160.039505 923.0 160.041397 999.0 160.043304 676.0 160.045303 352.0 160.047195 110.0 164.053802 144.0 164.055801 287.0 164.0578 428.0 164.059799 388.0 164.061798 242.0 164.063797 105.0 164.067703 54.0 164.069702 103.0 164.071701 139.0 164.0737 129.0 164.075699 75.0 204.026199 110.0 204.0289 184.0 204.031693 206.0 204.0345 141.0 204.037201 75.0 204.045502 47.0 204.048294 82.0 204.050995 103.0 204.053802 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326078 PEPMASS=445.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.158 Da; putative annotation: N/A; putative formula: C13H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326078 SCANS=4539 51.204399 10.0 51.603199 11.0 59.0135 43.0 71.013702 54.0 72.993103 68.0 73.028999 15.0 75.008499 13.0 81.6716 11.0 85.029503 123.0 89.0242 23.0 92.062897 13.0 95.013702 37.0 99.008598 33.0 101.0242 18.0 103.003799 58.0 105.054298 11.0 111.342499 11.0 112.8106 15.0 113.016403 27.0 113.024399 663.0 113.0326 12.0 117.271698 13.0 123.045197 103.0 126.087196 14.0 127.0513 80.0 129.019806 14.0 131.035202 29.0 133.014206 49.0 140.107498 16.0 145.061905 131.0 157.014603 17.0 170.336105 15.0 175.024597 181.0 193.0354 176.0 207.150803 38.0 211.061996 44.0 220.540298 14.0 222.038101 13.0 245.859406 12.0 251.140396 80.0 259.183014 21.0 269.151001 999.0 402.426392 13.0 445.190613 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326079 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Enterolactone (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_18-03:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326079 SCANS=4540 107.050102 88.0 119.050201 47.0 121.065903 40.0 143.071304 63.0 145.065796 20.0 165.055801 42.0 189.055893 76.0 197.118393 16.0 253.123795 152.0 297.078491 10.0 297.113586 999.0 297.148987 12.0 341.104004 22.0 341.19751 35.0 341.231995 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326080 PEPMASS=324.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.927 Da; putative annotation: N/A; putative formula: C2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:3903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326080 SCANS=4541 44.999298 86.0 59.0145 90.0 67.020897 52.0 71.013397 72.0 75.010597 37.0 78.960899 57.0 85.031197 197.0 87.009102 120.0 95.014999 83.0 99.007401 276.0 110.942497 394.0 112.939301 397.0 113.0261 999.0 115.006699 69.0 117.016296 46.0 117.023102 81.0 124.011299 214.0 129.021698 36.0 157.021896 134.0 175.028397 396.0 286.971313 145.0 288.96109 36.0 288.977905 109.0 324.948792 269.0 325.190491 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326081 PEPMASS=235.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-isopropyl-1,2-benzenediol (delta mass: 84.1006 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:5475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326081 SCANS=4542 108.017601 22.0 121.027901 50.0 135.044693 95.0 136.052994 387.0 151.076508 999.0 163.075302 39.0 177.085602 23.0 178.100494 52.0 220.143402 19.0 235.172897 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326082 PEPMASS=1023.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 446.084 Da; putative annotation: N/A; putative formula: C15H19N4O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326082 SCANS=4543 83.013397 59.0 85.029198 32.0 95.050102 30.0 97.029404 56.0 109.029503 285.0 121.0298 47.0 123.045097 198.0 125.0243 999.0 133.029099 57.0 135.045502 30.0 137.024399 239.0 139.0401 43.0 149.024307 97.0 151.0401 230.0 159.045197 51.0 161.024399 329.0 161.060699 59.0 162.032196 31.0 163.040207 39.0 164.011795 63.0 165.019104 57.0 175.039703 155.0 177.018906 84.0 179.035004 48.0 187.040207 97.0 188.047195 51.0 201.056107 43.0 203.071198 145.0 205.014099 42.0 205.050003 94.0 217.051102 39.0 221.082901 41.0 227.071899 35.0 229.050201 43.0 243.030304 46.0 245.0448 50.0 245.081604 78.0 255.029694 137.0 256.037415 84.0 257.045288 45.0 269.04541 321.0 281.045502 50.0 287.055908 140.0 289.071686 462.0 299.056488 48.0 407.076996 468.0 425.087891 696.0 445.078705 42.0 451.103485 246.0 577.13501 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326083 PEPMASS=809.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 660.2138 Da; putative annotation: N/A; putative formula: C37H33N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326083 SCANS=4544 59.012699 291.0 61.375401 72.0 63.330299 79.0 71.012802 386.0 73.028603 154.0 85.028198 212.0 89.023399 791.0 100.700302 63.0 100.709297 67.0 101.0233 406.0 101.720497 77.0 104.390099 70.0 105.720299 62.0 113.023499 631.0 119.0345 84.0 128.033905 140.0 131.034103 999.0 149.044693 713.0 150.602997 62.0 191.055695 175.0 203.057007 81.0 221.064606 76.0 263.076813 415.0 281.087097 77.0 311.936096 73.0 323.098999 95.0 395.11911 405.0 455.1427 148.0 467.14209 198.0 527.160522 200.0 609.159729 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326084 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 206.0432 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326084 SCANS=4545 51.994801 108.0 53.827999 120.0 59.012901 349.0 61.9874 259.0 66.761299 133.0 69.867203 129.0 70.118301 112.0 71.012703 559.0 73.481003 116.0 85.028702 201.0 89.023499 731.0 91.038902 232.0 91.153801 121.0 96.005798 134.0 97.029099 131.0 101.023201 192.0 113.023598 171.0 119.034103 162.0 129.018204 256.0 131.033997 984.0 132.618195 134.0 133.049896 397.0 141.207306 113.0 141.3797 156.0 149.045303 163.0 177.040207 119.0 216.648407 118.0 221.126099 219.0 223.081894 999.0 283.062592 409.0 306.204712 148.0 309.082214 277.0 326.911987 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326085 PEPMASS=457.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 245.069 Da; putative annotation: N/A; putative formula: C13H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326085 SCANS=4546 79.956703 102.0 80.9646 119.0 132.045395 39.0 165.055496 15.0 212.002304 999.0 213.006195 28.0 222.080505 290.0 245.012604 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326086 PEPMASS=664.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 489.0643 Da; putative annotation: N/A; putative formula: C33H15NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326086 SCANS=4547 52.092098 10.0 55.483398 11.0 57.033798 11.0 58.1926 12.0 59.013199 75.0 62.760201 12.0 64.969803 52.0 71.010002 12.0 71.013397 78.0 72.992401 95.0 79.8106 14.0 85.028999 255.0 95.013397 95.0 99.008499 15.0 103.003998 28.0 108.713898 14.0 112.986198 66.0 113.024498 999.0 115.003998 30.0 129.019806 25.0 133.014801 20.0 136.995895 13.0 138.120499 15.0 139.001801 31.0 140.981293 57.0 141.001602 232.0 148.910294 14.0 175.024796 517.0 198.059692 210.0 240.1073 21.0 284.096313 994.0 285.099304 28.0 298.115204 71.0 347.787201 15.0 352.083893 220.0 366.098694 21.0 460.130188 20.0 482.108093 18.0 528.114685 58.0 531.35437 16.0 535.543213 13.0 582.8396 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326087 PEPMASS=465.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 316.1884 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326087 SCANS=4548 59.012501 864.0 70.333702 371.0 71.012398 612.0 73.028 134.0 78.957703 127.0 85.028099 149.0 89.023102 371.0 90.291397 103.0 99.007004 108.0 101.023102 277.0 101.396301 107.0 113.022697 153.0 118.7267 100.0 123.563004 98.0 123.994102 96.0 131.033096 114.0 137.023407 142.0 149.044296 102.0 151.204193 101.0 161.044693 144.0 333.191498 376.0 465.232697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326088 PEPMASS=198.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:5133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326088 SCANS=4549 58.0289 23.0 58.029099 51.0 58.029301 82.0 58.029499 88.0 58.029701 59.0 58.0299 29.0 80.037498 16.0 80.037804 24.0 80.0382 22.0 80.038498 14.0 81.0448 30.0 81.045197 80.0 81.045502 135.0 81.045799 164.0 81.046204 120.0 81.046501 66.0 81.046898 20.0 96.9589 27.0 96.959396 57.0 96.959801 88.0 96.960297 85.0 96.960701 54.0 96.961197 25.0 108.044601 17.0 108.045097 28.0 108.045601 33.0 108.046204 24.0 108.0467 12.0 110.069504 14.0 110.070099 38.0 110.070602 139.0 110.071198 431.0 110.071701 751.0 110.072304 999.0 110.0728 801.0 110.073402 475.0 110.073898 170.0 110.074501 47.0 110.074997 15.0 152.034302 15.0 152.035202 21.0 152.036102 16.0 152.079605 14.0 152.080505 55.0 152.081406 151.0 152.082306 254.0 152.083206 309.0 152.084106 227.0 152.0849 128.0 152.0858 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326089 PEPMASS=250.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326089 SCANS=4550 59.0135 48.0 71.013702 65.0 72.992996 137.0 73.029297 26.0 78.959099 11.0 85.029297 40.0 86.024597 51.0 87.008598 24.0 89.024399 81.0 92.927902 157.0 96.969498 25.0 99.0196 20.0 100.014397 10.0 101.0242 59.0 103.0037 113.0 111.019699 11.0 113.0243 188.0 113.035797 20.0 116.972298 25.0 124.007202 42.0 128.035202 31.0 129.019394 47.0 131.035004 93.0 131.046097 96.0 133.014404 29.0 139.014893 12.0 141.029907 19.0 146.045898 17.0 149.044601 11.0 157.014297 28.0 163.025101 23.0 164.056595 32.0 175.024399 57.0 176.9104 30.0 191.020401 12.0 193.021698 18.0 193.035202 999.0 250.993805 110.0 251.052597 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326090 PEPMASS=485.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 306.0267 Da; putative annotation: N/A; putative formula: C18H11OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326090 SCANS=4551 55.019001 34.0 57.034599 73.0 58.0061 68.0 59.013901 869.0 62.252998 21.0 71.014 999.0 72.658302 20.0 72.993202 110.0 73.029602 69.0 78.959503 30.0 79.685997 22.0 83.014099 70.0 84.763702 21.0 85.029602 217.0 87.009102 80.0 89.024597 835.0 93.034599 24.0 95.014 81.0 97.0298 72.0 99.008797 64.0 101.024597 522.0 113.024498 409.0 119.035004 346.0 125.0242 76.0 131.035004 78.0 137.024902 28.0 143.034698 135.0 149.046005 27.0 155.089096 22.0 159.030304 45.0 161.045395 231.0 167.033005 34.0 179.031906 30.0 179.050598 292.0 213.339905 77.0 221.046295 228.0 223.734207 25.0 263.041687 25.0 304.806091 62.0 304.842285 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326091 PEPMASS=529.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 380.1833 Da; putative annotation: N/A; putative formula: C20H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326091 SCANS=4552 51.062901 76.0 51.894798 69.0 51.898499 72.0 57.101299 90.0 59.013199 460.0 61.960602 89.0 67.477699 90.0 71.013298 325.0 74.375099 86.0 89.024101 999.0 91.913101 273.0 98.968597 98.0 101.0242 313.0 112.985497 201.0 113.024597 276.0 118.028603 102.0 119.035103 128.0 121.018303 120.0 130.524094 95.0 131.034897 816.0 149.045105 511.0 158.628296 98.0 174.9561 144.0 191.056 515.0 287.719513 124.0 291.049988 105.0 299.165894 132.0 371.512909 103.0 378.097687 106.0 453.921814 103.0 461.220093 150.0 483.200104 146.0 503.7836 104.0 506.064392 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326092 PEPMASS=247.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:3726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326092 SCANS=4553 55.950401 22.0 56.581299 24.0 69.848 21.0 71.013199 21.0 75.008202 278.0 87.007896 36.0 95.345901 20.0 99.008102 50.0 121.144501 22.0 129.0186 78.0 133.678406 21.0 147.028702 40.0 165.039505 999.0 173.473099 36.0 226.1035 21.0 244.054703 21.0 245.0168 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326093 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 179.0582 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:3208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326093 SCANS=4554 71.013802 79.0 73.029404 22.0 85.029404 39.0 99.008797 10.0 101.024399 83.0 113.024498 79.0 143.035004 28.0 159.029907 39.0 161.045502 999.0 161.053406 22.0 161.057205 15.0 173.496597 13.0 188.056396 436.0 202.078796 192.0 202.095795 43.0 202.100494 28.0 294.098389 314.0 340.103912 709.0 340.202911 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326094 PEPMASS=165.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 30.0005 Da; putative annotation: N/A; putative formula: CH3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326094 SCANS=4555 77.004303 233.0 81.031502 168.0 91.018402 999.0 92.021698 255.0 93.035301 489.0 109.033096 375.0 109.057602 212.0 109.0737 299.0 120.014099 250.0 121.078796 239.0 121.109497 250.0 123.007797 195.0 126.409798 456.0 130.857498 293.0 135.017105 467.0 135.054398 266.0 137.023193 657.0 137.042892 516.0 148.0121 255.0 165.022995 190.0 165.059799 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326095 PEPMASS=780.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 601.5817 Da; putative annotation: N/A; putative formula: C40H75NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326095 SCANS=4556 59.014 999.0 59.945301 57.0 71.014099 502.0 75.192299 61.0 78.959297 154.0 89.024597 555.0 101.024597 405.0 113.024803 207.0 117.592796 72.0 119.0355 232.0 127.001701 78.0 131.807007 65.0 141.017593 234.0 143.035202 77.0 161.045807 77.0 179.056702 122.0 241.012299 78.0 257.213196 66.0 277.218811 105.0 281.249512 117.0 282.396912 76.0 320.295898 89.0 443.719299 65.0 529.905884 69.0 618.584717 693.0 629.030029 82.0 780.537781 269.0 780.636475 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326096 PEPMASS=549.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 337.0794 Da; putative annotation: N/A; putative formula: C15H15NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326096 SCANS=4557 79.956703 95.0 80.9646 104.0 132.044998 40.0 162.055893 201.0 163.059494 32.0 212.002304 999.0 213.005402 35.0 242.012894 316.0 243.016602 56.0 263.994904 14.0 367.033691 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326097 PEPMASS=745.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 468.1134 Da; putative annotation: N/A; putative formula: C21H21N6O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326097 SCANS=4558 69.917702 15.0 70.028702 81.0 71.049103 52.0 71.7407 21.0 73.448898 17.0 87.055298 47.0 99.044403 29.0 99.296097 27.0 113.592201 17.0 116.070099 19.0 129.054596 19.0 130.032104 128.0 146.081406 999.0 147.059097 70.0 160.125397 16.0 196.039993 33.0 215.003998 17.0 217.119003 312.0 230.028503 76.0 277.088593 34.0 277.122711 651.0 303.474213 19.0 385.243988 18.0 668.563171 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326098 PEPMASS=808.666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.6103 Da; putative annotation: N/A; putative formula: C42H79NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326098 SCANS=4559 59.012699 386.0 61.987301 32.0 71.012802 273.0 73.028397 16.0 83.012703 10.0 85.028397 18.0 87.007797 36.0 89.023499 652.0 95.013 13.0 101.023598 443.0 113.023697 222.0 119.034302 295.0 125.024002 11.0 131.0345 53.0 143.034698 124.0 149.045197 36.0 161.045395 170.0 179.056 250.0 359.294891 43.0 360.298492 61.0 361.301788 37.0 365.341492 42.0 460.327789 13.0 646.615417 180.0 808.670227 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326099 PEPMASS=798.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 619.5921 Da; putative annotation: N/A; putative formula: C41H73N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326099 SCANS=4560 59.012699 999.0 71.012802 599.0 72.992104 18.0 73.028503 14.0 78.958 18.0 83.012901 21.0 85.028503 38.0 87.007698 26.0 88.039299 21.0 89.023499 958.0 95.012901 29.0 101.023598 629.0 113.023697 273.0 119.034401 248.0 131.034698 33.0 143.034607 47.0 149.045303 20.0 161.045502 25.0 168.043106 35.0 179.056107 21.0 239.238205 48.0 278.247986 13.0 280.264099 122.0 281.247894 18.0 282.251495 11.0 308.259186 29.0 309.279388 15.0 309.315308 103.0 337.311188 26.0 339.325287 14.0 355.321411 56.0 380.353912 95.0 618.584595 272.0 636.595093 73.0 798.654297 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326100 PEPMASS=840.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 661.6362 Da; putative annotation: N/A; putative formula: C43H83NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326100 SCANS=4561 59.012699 999.0 71.012802 606.0 72.992203 10.0 83.012802 11.0 85.028603 43.0 87.007797 27.0 88.039703 24.0 89.023499 944.0 95.013199 28.0 101.023697 615.0 113.023804 280.0 119.034401 253.0 131.0345 46.0 143.034607 39.0 161.044998 23.0 179.055695 31.0 239.238007 38.0 255.232193 19.0 278.247314 11.0 280.264008 100.0 283.262604 11.0 294.278992 12.0 308.257996 23.0 309.277802 11.0 351.327087 12.0 351.362 65.0 366.345398 17.0 379.358185 24.0 397.367096 35.0 422.399689 80.0 660.631592 289.0 678.641785 64.0 723.923279 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326101 PEPMASS=419.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 240.1723 Da; putative annotation: N/A; putative formula: C14H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326101 SCANS=4562 54.508499 186.0 56.0112 169.0 56.7411 195.0 58.0215 178.0 59.0131 844.0 60.246601 199.0 60.307098 181.0 65.876198 174.0 70.208504 179.0 71.013298 764.0 75.695702 188.0 83.537399 247.0 89.024101 999.0 90.339203 196.0 101.0242 665.0 113.024498 363.0 178.444397 205.0 193.123505 320.0 222.794907 217.0 223.648102 201.0 236.787903 201.0 239.164993 433.0 373.187714 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326102 PEPMASS=324.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 112.0112 Da; putative annotation: N/A; putative formula: C4H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:5074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326102 SCANS=4563 59.012299 37.0 71.0121 20.0 74.023201 23.0 75.007103 14.0 78.957298 18.0 79.955803 82.0 80.9636 114.0 85.027901 48.0 87.007004 18.0 89.022697 25.0 95.011902 16.0 99.007103 23.0 103.001198 11.0 113.022598 114.0 113.070198 11.0 114.053802 11.0 116.033699 11.0 117.017197 16.0 126.0 19.0 130.085403 33.0 130.942398 13.0 132.043701 20.0 148.038605 107.0 158.080505 16.0 175.022705 29.0 183.148605 13.0 210.075394 12.0 212.000305 999.0 212.090103 21.0 213.003799 27.0 263.885315 11.0 324.06839 25.0 324.111603 10.0 324.191193 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326103 PEPMASS=1433.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 1106.4197 Da; putative annotation: N/A; putative formula: C79H54N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:8242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326103 SCANS=4564 59.0131 32.0 71.013298 23.0 83.049797 121.0 89.024002 48.0 109.029404 42.0 121.029404 223.0 147.044998 76.0 179.071198 100.0 205.086899 749.0 206.090103 47.0 217.0867 22.0 327.10791 12.0 327.123596 999.0 328.127014 115.0 356.096985 10.0 468.200714 12.0 469.946289 11.0 477.176697 156.0 478.180115 25.0 581.486694 11.0 633.27771 11.0 1125.776245 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326104 PEPMASS=1391.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 928.1881 Da; putative annotation: N/A; putative formula: C52H40N4O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:8580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326104 SCANS=4565 51.455799 41.0 51.5672 12.0 91.9132 20.0 151.003403 64.0 178.998199 59.0 255.029907 29.0 255.320404 11.0 271.023987 21.0 300.027496 999.0 301.014404 16.0 301.035004 560.0 302.038086 56.0 463.088104 971.0 464.091003 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326105 PEPMASS=691.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 376.1368 Da; putative annotation: N/A; putative formula: C16H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326105 SCANS=4566 108.021698 363.0 109.029503 174.0 151.040207 11.0 152.011505 588.0 153.019394 185.0 163.040207 14.0 165.019302 11.0 202.078796 119.0 202.100906 14.0 315.072205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326106 PEPMASS=683.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326106 SCANS=4567 83.050102 63.0 109.029503 33.0 111.045097 121.0 121.029503 400.0 121.034599 13.0 123.045197 72.0 129.055695 22.0 137.024399 150.0 155.035004 137.0 173.045593 125.0 202.078796 149.0 202.095901 40.0 202.100601 19.0 405.119385 89.0 421.11441 14.0 527.156189 999.0 683.198975 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326107 PEPMASS=350.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 177.0607 Da; putative annotation: N/A; putative formula: C10H11NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326107 SCANS=4568 59.0131 22.0 73.0289 155.0 74.032303 27.0 75.008202 25.0 75.033203 25.0 83.049797 51.0 85.029099 33.0 87.0084 25.0 87.033203 11.0 93.031197 17.0 93.034302 495.0 94.037598 131.0 95.038498 24.0 95.041199 21.0 99.008598 78.0 99.044899 57.0 100.011803 11.0 100.048401 15.0 101.012901 15.0 101.0242 16.0 111.045097 303.0 112.048401 118.0 113.048897 59.0 113.052696 13.0 117.504997 10.0 125.024696 10.0 129.019394 23.0 137.024307 146.0 138.027802 48.0 139.028702 33.0 143.035004 35.0 144.038193 17.0 145.039505 18.0 155.034897 169.0 156.038406 41.0 157.038803 59.0 158.042603 18.0 163.0401 25.0 173.045303 999.0 174.048798 525.0 175.049606 810.0 175.0616 29.0 176.053101 111.0 177.040497 18.0 191.034897 119.0 209.009399 16.0 235.024704 32.0 305.088196 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326108 PEPMASS=458.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 246.0061 Da; putative annotation: N/A; putative formula: C6H6N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326108 SCANS=4569 59.012402 53.0 78.957397 17.0 79.955704 59.0 80.9636 72.0 102.945297 14.0 131.035599 15.0 132.042999 10.0 177.031906 49.0 184.948196 71.0 204.027802 18.0 212.000397 999.0 213.003906 25.0 226.009796 17.0 233.9823 65.0 244.883102 24.0 266.952393 18.0 294.002686 38.0 315.985504 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326109 PEPMASS=549.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 376.137 Da; putative annotation: N/A; putative formula: C16H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326109 SCANS=4570 73.028702 36.0 85.0289 22.0 88.987099 23.0 89.023697 172.0 93.033798 147.0 99.008202 29.0 99.044701 40.0 101.023697 57.0 111.044502 106.0 113.023598 72.0 119.0345 26.0 121.452499 22.0 137.023804 58.0 143.034393 30.0 155.0345 81.0 161.044006 36.0 164.290497 22.0 173.044907 999.0 173.530197 149.0 173.5495 256.0 179.055603 48.0 212.450607 28.0 251.076996 544.0 459.169495 37.0 503.162689 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326110 PEPMASS=473.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 167.0573 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326110 SCANS=4571 52.18 44.0 53.689301 49.0 56.523499 42.0 63.357601 48.0 74.023903 145.0 81.4533 48.0 86.023903 55.0 96.959 158.0 99.055702 74.0 115.874001 53.0 128.0345 607.0 128.910599 56.0 130.086395 101.0 141.065903 55.0 143.045105 779.0 146.045303 61.0 147.2267 53.0 152.191605 51.0 153.0327 55.0 153.066498 91.0 153.237198 48.0 160.006897 252.0 166.098099 60.0 177.033203 68.0 179.0457 201.0 210.088501 194.0 218.016006 50.0 254.077499 250.0 272.089386 386.0 288.065491 150.0 303.146301 118.0 306.076111 999.0 418.609711 62.0 429.213196 70.0 473.233093 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326111 PEPMASS=514.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.0986 Da; putative annotation: N/A; putative formula: C13H24NO2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326111 SCANS=4572 59.012901 245.0 59.013302 324.0 59.013802 255.0 71.012299 307.0 71.012802 563.0 71.013397 788.0 71.014 673.0 71.014503 405.0 72.991302 317.0 72.991898 650.0 72.9925 999.0 72.993103 974.0 72.993698 620.0 72.994301 290.0 74.023499 184.0 74.024101 291.0 74.024696 290.0 74.025398 185.0 75.008797 162.0 85.027603 190.0 85.028397 388.0 85.029099 593.0 85.0299 574.0 85.030602 360.0 85.031403 162.0 89.024696 166.0 96.959602 237.0 96.960503 245.0 101.023697 172.0 101.024597 203.0 103.003403 195.0 103.004402 184.0 113.021599 234.0 113.022697 493.0 113.023804 770.0 113.025002 777.0 113.0261 504.0 113.027298 246.0 131.035507 170.0 161.018402 275.0 161.020401 466.0 161.022293 570.0 161.0242 419.0 161.026199 233.0 193.028305 165.0 193.030899 428.0 193.033401 710.0 193.035995 837.0 193.038498 600.0 193.041 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326112 PEPMASS=325.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 150.105 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326112 SCANS=4573 57.033901 80.0 59.0131 92.0 59.0135 102.0 71.012398 138.0 71.013 233.0 71.013603 295.0 71.014099 225.0 71.014702 129.0 72.992599 101.0 72.993202 85.0 75.007004 85.0 75.007599 168.0 75.008202 250.0 75.008797 234.0 75.009499 146.0 85.027802 137.0 85.028503 250.0 85.029297 350.0 85.029999 297.0 85.030701 178.0 87.007599 103.0 87.0084 159.0 87.009102 155.0 87.009903 97.0 95.013 80.0 95.013901 102.0 99.007401 109.0 99.008301 174.0 99.009201 184.0 99.010201 120.0 113.021896 212.0 113.023003 406.0 113.0242 594.0 113.025299 537.0 113.026398 329.0 113.027603 136.0 119.049301 77.0 119.050598 86.0 149.091003 83.0 149.092697 289.0 149.094498 615.0 149.096207 966.0 149.0979 999.0 149.099701 654.0 149.101395 323.0 149.103104 86.0 183.008408 94.0 183.010696 149.0 183.013107 152.0 183.015396 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326113 PEPMASS=461.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.1255 Da; putative annotation: N/A; putative formula: C15H18N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326113 SCANS=4574 61.988701 179.0 71.014297 40.0 72.993599 32.0 73.0299 11.0 85.030098 324.0 86.033401 75.0 89.025002 18.0 95.014603 121.0 96.017998 49.0 99.0093 10.0 101.025299 19.0 103.004601 19.0 113.025299 999.0 114.028603 362.0 115.004402 33.0 131.036102 39.0 132.039307 16.0 133.014999 39.0 157.015701 20.0 175.026306 537.0 176.029602 223.0 177.130005 67.0 178.133301 117.0 192.113907 10.0 193.037094 22.0 194.040604 15.0 218.990906 19.0 221.120102 23.0 222.123795 46.0 238.997894 18.0 278.114014 14.0 285.042786 31.0 328.615692 10.0 397.15329 12.0 398.157288 641.0 441.119202 45.0 461.125397 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326114 PEPMASS=453.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 278.071 Da; putative annotation: N/A; putative formula: C14H15O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_14NEG:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326114 SCANS=4575 52.0056 17.0 52.503601 14.0 55.4851 17.0 65.362 13.0 66.898598 14.0 71.013802 43.0 72.992996 48.0 73.029404 53.0 82.414001 14.0 83.013901 45.0 83.284203 15.0 85.029701 353.0 86.8666 15.0 87.119301 18.0 95.014099 159.0 97.823898 17.0 99.008598 22.0 101.024696 184.0 103.003799 22.0 111.061501 14.0 112.985603 53.0 113.024696 999.0 115.003799 28.0 119.744698 15.0 125.809196 16.0 129.055405 15.0 131.035202 36.0 138.889099 16.0 145.014999 16.0 146.966095 27.0 149.061005 26.0 149.727402 14.0 163.025101 62.0 175.017395 24.0 175.025406 318.0 176.039902 39.0 177.047897 17.0 185.444702 15.0 189.047501 20.0 189.128906 30.0 217.078995 110.0 233.1194 24.0 259.097687 18.0 261.069214 178.0 277.064087 48.0 277.109314 308.0 292.748596 16.0 400.158813 16.0 419.475403 15.0 453.097198 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326115 PEPMASS=1057.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,6-Trigalloylglucose (delta mass: 422.0698 Da; putative annotation: N/A; putative formula: C15H18O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3074:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326115 SCANS=4576 87.004097 54.0 110.622398 12.0 115.041801 55.0 123.011597 23.0 125.026001 69.0 134.857803 64.0 138.999802 67.0 149.021698 49.0 150.999496 100.0 151.038193 29.0 167.140305 20.0 168.008301 73.0 169.013794 488.0 172.8638 13.0 192.016998 24.0 193.011398 83.0 211.024506 43.0 211.459396 22.0 212.029602 38.0 215.521805 42.0 225.087402 18.0 241.039993 46.0 245.156097 32.0 249.416107 35.0 259.022705 25.0 269.058899 33.0 272.027191 22.0 295.048309 47.0 301.040802 127.0 313.060303 264.0 337.358002 49.0 465.069 999.0 465.307404 15.0 466.067688 145.0 635.080322 216.0 637.079285 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326116 PEPMASS=248.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326116 SCANS=4577 61.391499 10.0 79.955902 48.0 80.963997 14.0 82.028397 27.0 93.033096 19.0 96.958603 40.0 134.046097 59.0 138.054703 30.0 147.031601 63.0 147.043106 20.0 162.055099 999.0 164.070801 61.0 166.049194 12.0 168.065506 27.0 172.712906 10.0 206.045197 125.0 248.023895 17.0 248.096298 67.0 248.165298 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326117 PEPMASS=465.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 290.1129 Da; putative annotation: N/A; putative formula: C20H18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326117 SCANS=4578 57.034302 28.0 59.013599 78.0 71.013802 89.0 72.992897 60.0 75.008598 39.0 85.029503 158.0 87.008698 24.0 89.024399 37.0 92.061302 19.0 92.066498 13.0 95.013901 59.0 99.008904 55.0 101.024498 17.0 103.003799 88.0 107.050301 17.0 113.024498 999.0 115.003601 15.0 117.019302 32.0 119.050301 40.0 127.000801 12.0 129.019608 27.0 131.034897 44.0 133.014297 50.0 133.065903 20.0 143.086594 14.0 145.050995 13.0 149.045105 12.0 153.0168 22.0 154.996307 132.0 157.014496 34.0 163.076706 23.0 165.0923 64.0 175.024796 483.0 175.113403 19.0 191.107605 131.0 193.020004 11.0 193.035294 752.0 199.007599 44.0 215.017395 173.0 221.118393 225.0 243.012802 13.0 243.099701 21.0 289.10611 267.0 305.049805 12.0 349.037506 17.0 397.150299 142.0 419.133789 18.0 465.136993 16.0 465.198212 48.0 465.304108 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326118 PEPMASS=624.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 449.1686 Da; putative annotation: N/A; putative formula: C22H27NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326118 SCANS=4579 59.013599 52.0 71.013702 46.0 75.008499 47.0 85.029404 128.0 87.008499 22.0 89.0242 10.0 89.956802 11.0 95.014 51.0 97.029404 14.0 99.008598 60.0 103.003502 58.0 108.036499 10.0 113.016197 18.0 113.024399 768.0 113.0327 23.0 115.003304 20.0 117.019302 43.0 129.019394 26.0 156.785294 10.0 157.015106 18.0 174.002396 11.0 174.410004 11.0 175.024796 327.0 186.786896 13.0 187.006607 59.0 191.934906 11.0 212.884201 10.0 272.105286 12.0 272.129486 999.0 294.921906 11.0 448.161591 983.0 624.194824 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326119 PEPMASS=594.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 419.1334 Da; putative annotation: N/A; putative formula: C22H22N5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326119 SCANS=4580 59.0135 39.0 71.013603 14.0 75.008598 46.0 85.029404 122.0 87.008598 18.0 95.013802 44.0 99.008698 49.0 103.003502 54.0 113.016296 19.0 113.024399 698.0 113.032501 15.0 115.003098 13.0 117.019402 32.0 129.019699 23.0 148.0401 152.0 157.014099 15.0 175.024704 318.0 218.996506 19.0 306.060913 20.0 324.038605 19.0 324.072388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326120 PEPMASS=675.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 500.1091 Da; putative annotation: N/A; putative formula: C33H24O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326120 SCANS=4581 51.0116 31.0 59.0135 56.0 63.569 39.0 71.013603 64.0 85.029404 169.0 89.507004 39.0 92.062798 97.0 95.014099 49.0 96.284599 38.0 103.002899 59.0 113.024399 875.0 167.034897 999.0 167.049393 54.0 175.024399 363.0 183.141693 43.0 193.035294 228.0 194.046402 47.0 289.767609 40.0 343.066986 332.0 411.191803 47.0 423.393585 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326121 PEPMASS=649.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 146.0692 Da; putative annotation: N/A; putative formula: C5H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-1-419_IR02_062:scan:5115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326121 SCANS=4582 59.0135 44.0 71.013496 87.0 75.1353 12.0 75.166496 11.0 85.029602 14.0 89.0243 141.0 93.741402 12.0 95.792 13.0 101.024498 125.0 108.8862 13.0 113.024498 97.0 119.035202 62.0 125.035797 18.0 127.051903 48.0 128.035797 24.0 131.035095 67.0 143.035599 53.0 145.061996 432.0 161.046295 58.0 179.056702 62.0 321.683105 16.0 323.098785 187.0 341.108795 339.0 342.384003 16.0 503.162109 999.0 536.250305 15.0 649.230896 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326122 PEPMASS=317.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326122 SCANS=4583 59.0135 85.0 68.297302 20.0 69.034302 30.0 71.013802 102.0 72.992798 61.0 75.008499 55.0 85.029404 249.0 87.008598 27.0 87.972099 17.0 89.024498 43.0 92.063301 23.0 93.993896 20.0 95.013603 114.0 97.029297 322.0 99.008499 61.0 100.435501 20.0 103.003799 59.0 103.850098 19.0 113.0243 999.0 115.0037 59.0 117.0196 27.0 123.045303 28.0 128.035507 103.0 129.019394 45.0 141.019394 690.0 144.251694 20.0 146.045898 48.0 157.014694 35.0 175.024796 167.0 317.090607 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326123 PEPMASS=368.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of xanthosine CollisionEnergy:102040 (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VC1T2:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326123 SCANS=4584 108.022499 15.0 146.9655 80.0 151.025696 658.0 283.068115 999.0 368.049011 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326124 PEPMASS=246.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 41.9879 Da; putative annotation: N/A; putative formula: C5H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_F7_65:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326124 SCANS=4585 71.049599 175.0 72.044899 76.0 74.060501 64.0 94.980499 15.0 95.157898 10.0 99.0448 38.0 102.055901 162.0 126.091904 11.0 129.056 13.0 130.050903 18.0 156.103394 13.0 186.075394 19.0 204.109406 12.0 204.123901 999.0 226.107407 70.0 228.070297 13.0 246.080307 99.0 246.110703 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326125 PEPMASS=376.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Nov_m24:scan:3531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326125 SCANS=4586 52.7505 15.0 64.691704 15.0 71.054497 24.0 71.057999 23.0 71.434898 14.0 87.005997 999.0 88.0093 26.0 98.060097 133.0 98.204597 17.0 100.039703 34.0 108.791702 14.0 119.034103 82.0 154.995605 26.0 169.011597 22.0 170.045395 117.0 172.938507 30.0 178.919495 16.0 192.102203 17.0 210.038193 66.0 214.280304 15.0 234.278702 19.0 308.098999 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326126 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 310.215 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326126 SCANS=4587 54.366299 40.0 54.587799 44.0 54.59 55.0 55.0186 35.0 57.034599 44.0 58.005798 70.0 59.011101 38.0 59.013901 748.0 60.8895 33.0 61.988201 43.0 64.218697 33.0 67.317497 35.0 70.861 118.0 71.013802 391.0 71.0495 33.0 73.029404 85.0 73.3806 44.0 83.013802 36.0 85.029404 142.0 89.024498 266.0 92.483498 39.0 93.034203 35.0 95.013901 59.0 97.065498 53.0 99.045197 48.0 101.0243 294.0 103.920601 39.0 113.024498 188.0 119.034897 79.0 129.093307 41.0 137.097595 48.0 137.693604 44.0 171.103195 182.0 173.602402 42.0 183.139404 139.0 195.138107 39.0 197.117004 58.0 211.134003 586.0 229.145798 72.0 263.6427 44.0 293.212494 112.0 309.206696 125.0 311.223785 76.0 321.841888 51.0 327.21701 566.0 328.219788 100.0 329.231995 250.0 330.894104 43.0 489.270813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326127 PEPMASS=662.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 487.0443 Da; putative annotation: N/A; putative formula: C20H17N5O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326127 SCANS=4588 52.089699 32.0 64.385803 32.0 66.0662 33.0 71.014198 37.0 72.993401 72.0 73.0298 42.0 84.834297 30.0 85.030197 344.0 88.962303 32.0 95.014397 135.0 101.571899 35.0 103.004402 44.0 113.025398 999.0 119.563904 34.0 122.803398 31.0 131.036102 51.0 137.319107 32.0 140.613098 33.0 168.4077 33.0 173.474701 68.0 175.026505 346.0 193.037399 336.0 209.352997 34.0 209.660797 38.0 230.039398 36.0 236.341293 30.0 248.836197 32.0 266.016998 190.0 291.996094 52.0 296.198486 31.0 297.551086 47.0 301.642914 34.0 310.006805 79.0 374.275391 32.0 408.56369 32.0 471.934906 44.0 479.834595 37.0 486.040802 328.0 609.143677 32.0 628.423828 37.0 635.648193 43.0 662.07373 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326128 PEPMASS=339.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 164.0838 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B9:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326128 SCANS=4589 52.412102 24.0 54.053299 25.0 54.705799 34.0 57.034 43.0 59.013302 189.0 71.013496 128.0 75.0084 61.0 75.975098 27.0 83.050102 37.0 85.029198 552.0 85.033897 42.0 86.369499 29.0 87.008598 52.0 89.0243 76.0 91.918098 58.0 95.013901 169.0 99.009003 121.0 103.003502 56.0 113.024498 887.0 117.019501 55.0 153.4832 35.0 160.555496 34.0 163.076508 999.0 164.926407 33.0 171.1035 90.0 175.026093 85.0 220.768402 35.0 286.076904 39.0 339.147888 35.0 339.184387 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326129 PEPMASS=379.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326129 SCANS=4590 55.049702 10.0 77.443497 10.0 101.525299 11.0 122.256798 11.0 146.960098 169.0 174.955093 999.0 242.943695 98.0 264.03009 486.0 269.423187 11.0 279.053589 401.0 294.077393 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326130 PEPMASS=509.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 334.2142 Da; putative annotation: N/A; putative formula: C20H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326130 SCANS=4591 54.591702 105.0 54.806801 94.0 57.033298 95.0 59.012501 179.0 73.027901 114.0 74.596001 104.0 75.007202 200.0 77.536499 104.0 85.028 474.0 89.023003 133.0 95.012497 190.0 99.008102 107.0 113.023201 649.0 123.7939 100.0 141.083496 114.0 153.472794 111.0 240.184998 135.0 298.144714 127.0 333.205688 999.0 346.239502 155.0 350.062012 117.0 454.027191 124.0 509.237305 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326131 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 264.173 Da; putative annotation: N/A; putative formula: C9H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326131 SCANS=4592 57.033199 118.0 58.503799 32.0 59.012501 666.0 63.294399 31.0 68.749702 37.0 71.012497 337.0 72.991699 607.0 73.028099 204.0 75.007301 78.0 75.974297 36.0 81.069397 55.0 83.048599 75.0 85.028099 646.0 87.007301 120.0 89.023003 293.0 89.040703 35.0 92.546303 36.0 95.012497 152.0 99.0075 143.0 99.822899 39.0 101.023003 249.0 103.002403 233.0 113.023201 999.0 129.017899 46.0 129.977295 41.0 131.0336 130.0 133.013306 109.0 145.460999 39.0 157.014893 44.0 172.770706 50.0 175.024399 96.0 193.035004 673.0 242.996399 39.0 259.056793 39.0 281.177795 62.0 392.184204 51.0 457.208008 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326132 PEPMASS=370.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 179.8567 Da; putative annotation: N/A; putative formula: CH-2N2O-1P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:4939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326132 SCANS=4593 51.516701 12.0 57.033001 46.0 59.012299 35.0 71.012199 37.0 72.279503 16.0 72.991699 35.0 75.007004 18.0 78.903397 13.0 84.020103 33.0 85.028 941.0 87.007103 19.0 89.022797 29.0 92.110199 27.0 105.993896 14.0 111.007401 738.0 129.018295 146.0 133.013199 48.0 135.0439 43.0 147.028793 48.0 154.997406 204.0 173.008301 292.0 179.0345 18.0 191.018997 412.0 209.009094 22.0 209.0298 999.0 209.050293 29.0 255.995895 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326133 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.0397 Da; putative annotation: N/A; putative formula: C4H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:5819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326133 SCANS=4594 52.5411 12.0 55.0173 20.0 57.033001 84.0 59.012402 34.0 84.015602 17.0 84.020103 29.0 85.027901 999.0 86.031197 332.0 87.031998 16.0 91.555 15.0 92.110199 26.0 111.007301 236.0 112.010696 161.0 113.011703 120.0 114.015099 35.0 114.713501 13.0 117.018204 18.0 121.209297 14.0 121.4748 16.0 129.018204 81.0 130.0215 24.0 133.013397 23.0 147.028595 57.0 148.032104 23.0 151.599304 14.0 154.996597 22.0 156.001297 25.0 157.001694 25.0 163.038193 16.0 164.041901 20.0 173.007904 35.0 174.011703 47.0 175.012695 41.0 176.016403 37.0 177.366699 14.0 186.387802 14.0 191.018997 224.0 192.0224 156.0 193.022095 34.0 194.026993 29.0 194.051605 15.0 209.029495 349.0 210.033096 267.0 276.581787 16.0 346.424713 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326134 PEPMASS=618.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 310.1009 Da; putative annotation: N/A; putative formula: C8H6N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0035_MX746106_negBA_32-032:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326134 SCANS=4595 87.007698 175.0 119.033501 61.0 170.042099 125.0 170.053299 24.0 220.077805 18.0 290.083893 72.0 291.088715 72.0 308.096497 999.0 309.1008 663.0 574.2323 44.0 600.249878 74.0 601.24231 45.0 618.169983 69.0 618.251709 284.0 618.28363 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326135 PEPMASS=325.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 132.038 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0048_MX746106_negBA_24-024:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326135 SCANS=4596 59.013599 99.0 61.986801 32.0 71.011803 82.0 72.9907 84.0 73.024498 96.0 85.026398 71.0 89.028397 19.0 95.012299 25.0 101.022797 41.0 101.026703 20.0 103.000702 147.0 103.010101 31.0 113.022598 340.0 131.031494 164.0 133.009506 12.0 157.015793 84.0 163.024704 99.0 175.030807 80.0 193.030502 999.0 325.064789 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326136 PEPMASS=441.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 239.0167 Da; putative annotation: N/A; putative formula: C12H7N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326136 SCANS=4597 52.460602 10.0 57.572102 11.0 58.378101 10.0 59.014 15.0 72.993103 11.0 73.029404 12.0 80.965202 11.0 148.523605 10.0 152.639999 13.0 183.460495 11.0 202.078796 999.0 202.096207 15.0 203.082306 154.0 203.108795 13.0 261.111389 12.0 291.125305 17.0 397.077301 15.0 397.115295 35.0 406.168304 11.0 423.094299 19.0 441.06189 27.0 441.106415 171.0 441.139709 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326137 PEPMASS=483.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 281.0276 Da; putative annotation: N/A; putative formula: C12H12NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326137 SCANS=4598 53.6796 12.0 59.014 21.0 60.774799 11.0 72.993103 14.0 85.118599 12.0 87.009003 16.0 90.429298 11.0 96.960297 20.0 97.687599 10.0 100.040901 13.0 113.024597 14.0 121.518799 12.0 171.134003 12.0 183.220596 11.0 199.383804 11.0 202.068604 12.0 202.078796 999.0 203.082397 123.0 227.1436 13.0 235.888596 13.0 240.555801 12.0 309.131287 11.0 377.127502 18.0 395.099609 14.0 395.137299 31.0 403.105194 15.0 421.116394 25.0 439.089294 21.0 439.122406 49.0 439.161102 23.0 465.066193 14.0 465.102386 23.0 483.078186 60.0 483.116486 255.0 483.154694 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326138 PEPMASS=358.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of phloretin CollisionEnergy:102040 (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:21399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326138 SCANS=4599 50.099602 10.0 57.033199 14.0 61.987 79.0 65.0019 15.0 67.483498 13.0 81.033096 160.0 83.012497 38.0 87.007301 40.0 92.499702 11.0 93.033203 97.0 94.502602 12.0 99.693802 16.0 107.012398 16.0 112.984497 18.0 117.502502 13.0 119.048897 125.0 121.143799 12.0 123.0438 361.0 123.052399 26.0 124.047699 32.0 125.0233 95.0 127.878502 12.0 135.043198 17.0 146.963699 16.0 149.023697 18.0 151.002701 20.0 154.995193 24.0 157.782593 13.0 164.925507 14.0 167.033997 996.0 168.037506 73.0 179.034195 66.0 188.957703 13.0 189.055206 43.0 204.956696 46.0 226.604904 13.0 232.677002 13.0 251.860901 15.0 273.077087 999.0 274.080292 149.0 358.053101 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326139 PEPMASS=844.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 81.9972 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:12503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326139 SCANS=4600 59.012402 86.0 61.986599 23.0 69.0327 10.0 71.972504 10.0 78.957497 134.0 96.967697 15.0 107.084801 14.0 117.068901 11.0 121.100304 16.0 121.998802 19.0 133.100403 12.0 135.115204 13.0 140.009903 155.0 149.130997 13.0 152.993607 21.0 163.146805 10.0 175.1474 11.0 177.162598 22.0 196.035904 109.0 229.194199 68.0 249.184402 15.0 255.231293 999.0 256.235413 28.0 279.230988 33.0 283.23941 283.0 284.245392 15.0 303.231903 20.0 304.235107 13.0 305.244507 15.0 306.251099 11.0 307.262512 143.0 327.230988 749.0 328.234711 29.0 434.263 16.0 452.274597 95.0 762.503113 314.0 763.505371 21.0 844.51178 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326140 PEPMASS=595.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 284.0893 Da; putative annotation: N/A; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326140 SCANS=4601 51.994999 65.0 54.320702 57.0 58.4174 57.0 59.013199 59.0 61.157501 77.0 61.2201 86.0 63.696602 61.0 64.0942 62.0 71.013397 135.0 78.954399 87.0 83.050003 761.0 86.394897 73.0 93.034401 155.0 93.553596 71.0 93.832497 91.0 112.985802 115.0 121.029602 791.0 123.029602 80.0 135.045197 170.0 148.686905 83.0 150.166504 75.0 169.014404 169.0 189.091995 207.0 205.086899 999.0 237.334396 96.0 237.434692 81.0 249.561096 76.0 275.926208 81.0 276.906799 79.0 280.653687 82.0 283.785797 88.0 311.128815 880.0 312.132385 317.0 575.16217 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326141 PEPMASS=637.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.243 Da; putative annotation: N/A; putative formula: C26H30N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:13185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326141 SCANS=4602 53.130001 210.0 56.581299 205.0 59.013 613.0 71.0131 720.0 74.695503 244.0 81.885902 242.0 82.156197 217.0 83.013199 249.0 87.597397 232.0 89.023903 801.0 91.9133 940.0 101.0243 487.0 112.985298 329.0 113.0242 347.0 166.649796 303.0 177.837997 270.0 179.055801 497.0 190.554504 247.0 193.916397 302.0 274.525085 271.0 277.21701 999.0 380.036285 252.0 450.877686 272.0 599.00061 276.0 631.644714 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326142 PEPMASS=661.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 334.1258 Da; putative annotation: N/A; putative formula: C12H10N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:10249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326142 SCANS=4603 52.3274 69.0 54.978901 74.0 59.458 81.0 59.990101 76.0 64.914902 73.0 65.361603 65.0 65.499001 73.0 83.049698 180.0 112.985397 100.0 121.029503 144.0 125.024498 79.0 127.076401 324.0 144.686707 83.0 169.014603 149.0 171.066101 282.0 183.008804 90.0 183.266296 79.0 205.087006 343.0 206.090195 124.0 207.441803 87.0 209.659393 77.0 223.652695 74.0 225.838593 82.0 235.802597 95.0 235.893707 90.0 300.99881 105.0 301.033203 108.0 327.12381 999.0 328.127991 193.0 340.756989 85.0 398.888611 95.0 450.406403 90.0 454.369995 81.0 462.312012 84.0 469.517914 92.0 550.298889 96.0 605.576172 98.0 655.566406 89.0 658.345276 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326143 PEPMASS=785.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 484.0851 Da; putative annotation: N/A; putative formula: C26H20N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326143 SCANS=4604 56.431702 18.0 64.121498 21.0 65.003197 26.0 80.193298 20.0 91.4617 141.0 95.014 32.0 103.5541 20.0 107.013901 49.0 117.034698 64.0 119.050301 25.0 123.008598 54.0 124.016899 49.0 125.024399 171.0 129.035294 40.0 131.0504 29.0 132.021805 35.0 133.029907 73.0 145.029694 170.0 147.045303 45.0 156.023804 22.0 159.046295 27.0 160.016296 23.0 161.025101 58.0 163.0401 53.0 169.014694 123.0 173.024506 66.0 175.0401 63.0 185.024796 71.0 188.189499 22.0 189.020203 28.0 191.035599 44.0 200.012207 48.0 201.019196 99.0 203.0354 83.0 213.019897 31.0 217.014297 36.0 229.014099 128.0 231.029999 62.0 249.041107 291.0 257.009186 79.0 258.017914 40.0 275.020294 379.0 283.994507 52.0 299.991608 60.0 300.99939 999.0 313.05719 30.0 553.04657 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326144 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ISOCITRIC ACID (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:9444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326144 SCANS=4605 72.991501 44.0 73.028 10.0 83.012497 12.0 85.027802 195.0 99.006897 10.0 101.022598 16.0 111.007202 999.0 111.015297 11.0 117.017899 26.0 129.017899 87.0 135.043701 41.0 147.028305 20.0 154.997101 188.0 161.022797 20.0 171.101395 85.0 173.007904 290.0 179.034302 39.0 181.122406 15.0 191.018494 244.0 267.158997 13.0 353.025513 17.0 353.230499 12.0 353.270691 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326145 PEPMASS=337.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 169.0818 Da; putative annotation: N/A; putative formula: C3H7N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326145 SCANS=4606 61.988998 179.0 101.0224 58.0 107.0383 60.0 113.035896 131.0 115.039597 326.0 119.0494 32.0 121.054497 175.0 122.062401 353.0 123.034401 16.0 135.036194 17.0 138.057205 195.0 150.054993 999.0 166.049805 242.0 168.065994 801.0 170.057999 151.0 219.076401 300.0 263.108002 94.0 337.21109 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326146 PEPMASS=481.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 186.0291 Da; putative annotation: N/A; putative formula: C7H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:9406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326146 SCANS=4607 55.9697 65.0 62.211498 74.0 71.013298 144.0 74.176201 76.0 77.8451 69.0 79.594597 77.0 83.049698 91.0 84.660797 89.0 89.024002 111.0 89.358002 81.0 106.081497 78.0 108.7621 74.0 112.985497 154.0 114.115601 75.0 116.265198 81.0 125.024498 152.0 128.941299 90.0 166.137299 77.0 169.014206 339.0 189.091995 625.0 190.095001 123.0 295.133606 999.0 296.137512 162.0 300.99939 151.0 312.226501 100.0 321.001709 89.0 445.723297 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326147 PEPMASS=422.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 81.5211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326147 SCANS=4608 59.012501 249.0 71.012398 48.0 78.957603 29.0 80.963501 34.0 89.022903 155.0 101.023102 49.0 113.022797 35.0 119.0336 70.0 131.0336 17.0 141.016098 10.0 143.033997 33.0 145.104904 16.0 149.044601 11.0 152.9944 156.0 153.091202 14.0 153.997894 27.0 161.044907 55.0 179.055695 290.0 242.175797 15.0 283.265289 18.0 284.267303 50.0 341.108307 999.0 363.091095 42.0 386.291687 113.0 422.223999 26.0 422.240509 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326148 PEPMASS=422.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 81.6811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326148 SCANS=4609 59.012501 266.0 66.202698 13.0 71.012398 41.0 78.957603 16.0 80.963898 32.0 87.0075 11.0 89.022903 144.0 94.923698 26.0 101.023102 52.0 113.023399 44.0 116.9711 13.0 119.0336 82.0 131.0336 16.0 141.016205 10.0 143.034103 38.0 145.104797 51.0 149.044495 13.0 152.995193 122.0 153.998199 23.0 157.122696 14.0 161.044907 68.0 179.055801 301.0 242.175995 32.0 279.232391 21.0 283.265411 24.0 284.267212 41.0 341.108398 999.0 363.091705 45.0 386.291809 109.0 422.224091 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326149 PEPMASS=422.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 243.5539 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:3261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326149 SCANS=4610 59.012501 774.0 71.012497 53.0 78.957603 38.0 80.9636 78.0 89.022903 174.0 94.923698 10.0 101.023102 48.0 113.022903 37.0 119.0336 78.0 143.033997 60.0 145.104904 44.0 149.044601 20.0 152.9944 191.0 153.091202 49.0 153.998001 35.0 157.121902 11.0 161.044998 58.0 179.055801 281.0 242.175995 39.0 282.252808 25.0 283.265411 68.0 284.267487 150.0 302.163208 19.0 341.108307 999.0 363.091492 55.0 386.291809 235.0 422.223999 108.0 422.302185 22.0 422.330994 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326150 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 90.0311 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326150 SCANS=4611 44.9963 18.0 55.016201 12.0 59.013 190.0 69.030098 29.0 71.011597 396.0 73.0271 391.0 79.016701 12.0 81.031998 43.0 83.011101 103.0 85.028397 12.0 87.008301 23.0 89.0215 786.0 95.0131 22.0 97.026398 418.0 99.045502 17.0 101.021698 999.0 113.023102 234.0 115.037102 129.0 119.030899 244.0 125.023003 94.0 131.033401 44.0 143.033493 239.0 149.043594 53.0 161.044098 651.0 179.052597 413.0 221.063904 121.0 263.076202 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326151 PEPMASS=739.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 398.1368 Da; putative annotation: N/A; putative formula: C17H19N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326151 SCANS=4612 51.6441 71.0 53.6423 56.0 59.012501 527.0 64.434998 65.0 69.468399 236.0 69.472397 159.0 71.012497 728.0 73.028099 79.0 85.028099 468.0 89.023102 286.0 93.655998 61.0 95.0121 75.0 96.776398 121.0 96.781998 122.0 97.8853 70.0 99.0075 198.0 101.023003 322.0 109.028297 67.0 113.023003 341.0 116.157799 64.0 118.672699 56.0 119.033302 86.0 134.035294 66.0 136.015106 231.0 143.033401 156.0 151.037903 115.0 161.044495 408.0 203.749893 56.0 252.407806 68.0 323.097687 999.0 340.137787 69.0 344.608795 57.0 415.139801 115.0 455.561493 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326152 PEPMASS=655.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 328.169 Da; putative annotation: N/A; putative formula: C21H20N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8254:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326152 SCANS=4613 83.051102 88.0 93.037201 46.0 95.052902 14.0 165.637299 14.0 189.091797 256.0 221.1185 513.0 233.115997 41.0 295.135803 35.0 327.159302 999.0 328.154785 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326153 PEPMASS=180.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 91.0341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326153 SCANS=4614 58.004398 79.0 58.036301 11.0 59.007401 27.0 59.012199 999.0 60.015499 446.0 71.012199 585.0 72.015602 548.0 72.9916 44.0 73.994904 25.0 85.028 48.0 86.031197 110.0 87.007103 26.0 88.010597 22.0 89.022797 219.0 90.0261 207.0 95.012398 22.0 96.015602 63.0 101.022903 122.0 102.026199 136.0 113.022903 32.0 114.026299 108.0 120.037102 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326154 PEPMASS=758.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 452.3313 Da; putative annotation: N/A; putative formula: C29H45N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:4988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326154 SCANS=4615 70.912003 34.0 128.034195 190.0 143.045303 282.0 154.070007 38.0 160.005905 69.0 177.033203 43.0 179.046295 63.0 210.088806 75.0 249.657806 33.0 254.078003 360.0 258.577698 33.0 272.089813 560.0 288.065796 165.0 306.077606 999.0 371.332794 33.0 485.311188 140.0 607.965576 43.0 758.593811 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326155 PEPMASS=522.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 181.0709 Da; putative annotation: N/A; putative formula: C5H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_22_EMR_04_8_MC_Hilic_neg-EMR_04_8_MC:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326155 SCANS=4616 89.023697 91.0 101.025002 13.0 119.033997 37.0 125.030998 14.0 149.046494 69.0 163.039703 32.0 179.054001 38.0 179.061707 58.0 180.031403 42.0 180.064407 134.0 226.077698 28.0 265.149597 10.0 341.109192 999.0 408.069885 13.0 426.0625 39.0 468.032593 68.0 486.040497 330.0 504.046814 84.0 504.078491 14.0 522.154175 57.0 522.181824 292.0 522.229675 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326156 PEPMASS=709.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 364.0782 Da; putative annotation: N/A; putative formula: C22H12N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:8207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326156 SCANS=4617 57.033901 40.0 59.9702 28.0 60.556599 19.0 63.847099 24.0 77.4953 23.0 77.708603 22.0 99.473297 23.0 109.029701 58.0 115.210197 27.0 116.3284 25.0 121.029404 147.0 125.024902 27.0 135.865494 25.0 165.055603 795.0 165.062302 42.0 166.059006 63.0 169.014801 39.0 179.071304 269.0 180.075104 28.0 184.460007 25.0 205.758698 28.0 218.967102 27.0 223.097794 66.0 235.098206 34.0 246.091507 28.0 273.003815 79.0 303.261414 26.0 345.134308 999.0 346.137512 175.0 502.743286 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326157 PEPMASS=315.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G7:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326157 SCANS=4618 50.5704 17.0 59.0131 40.0 59.0644 20.0 64.0298 19.0 71.049797 23.0 85.7939 21.0 93.034401 83.0 99.081497 26.0 101.0606 258.0 107.050201 91.0 108.021599 235.0 112.691597 24.0 115.076599 75.0 121.065697 43.0 124.671799 21.0 125.097099 207.0 127.076202 31.0 129.0923 110.0 132.058594 27.0 145.086899 167.0 148.344803 23.0 149.060593 123.0 155.107697 182.0 157.0867 47.0 165.019302 29.0 171.103104 29.0 174.585602 26.0 181.5728 23.0 187.097595 619.0 191.107697 471.0 199.098694 50.0 207.101898 210.0 217.108307 95.0 286.688385 23.0 297.149506 999.0 315.104187 99.0 315.156586 379.0 315.219696 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326158 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.1311 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002432:YW_20201206_266:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326158 SCANS=4619 71.013702 278.0 72.992897 177.0 73.029297 38.0 75.008598 54.0 83.013802 16.0 85.029297 413.0 87.008598 50.0 89.0243 73.0 95.013702 155.0 99.008598 84.0 101.024399 29.0 103.003601 46.0 111.008797 14.0 113.0243 999.0 115.003601 46.0 117.019302 28.0 129.019104 28.0 131.034897 49.0 133.014206 81.0 157.014297 31.0 159.117996 140.0 161.133499 28.0 175.024704 221.0 175.0327 17.0 193.035294 336.0 205.123398 102.0 380.975189 12.0 381.155396 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326159 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307065 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 162.0478 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326159 SCANS=4620 45.739601 36.0 54.486301 44.0 84.930199 41.0 85.067299 37.0 91.276901 33.0 110.195099 33.0 121.031998 45.0 123.047096 39.0 133.058304 33.0 137.467102 45.0 137.866196 34.0 149.026001 183.0 151.032303 46.0 152.008301 133.0 163.039093 150.0 164.048096 504.0 165.048294 53.0 167.033401 52.0 177.082199 47.0 179.065598 122.0 180.039993 45.0 181.035599 52.0 191.098206 39.0 191.877701 43.0 193.021805 168.0 193.122498 53.0 194.085098 45.0 196.039902 48.0 199.111404 98.0 200.121506 33.0 207.052795 55.0 207.9422 58.0 208.037506 999.0 208.454407 43.0 209.046707 73.0 211.059097 97.0 211.111694 38.0 212.059906 43.0 213.108704 54.0 214.066803 37.0 223.059204 663.0 224.063293 137.0 225.066193 45.0 234.110596 37.0 237.054092 34.0 245.117706 33.0 263.021515 41.0 290.053894 46.0 292.165894 42.0 305.121613 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326160 PEPMASS=193.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 24.995 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE15:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326160 SCANS=4621 70.029404 13.0 90.933403 68.0 104.018204 11.0 105.013603 25.0 119.050201 12.0 122.024597 87.0 123.032402 10.0 146.923599 21.0 148.040207 16.0 149.003403 91.0 149.048004 168.0 150.055893 999.0 175.050903 27.0 176.035202 80.0 192.992905 13.0 193.050995 30.0 193.0616 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326161 PEPMASS=707.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 364.1374 Da; putative annotation: N/A; putative formula: C18H25N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E10_5:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326161 SCANS=4622 51.897099 14.0 58.511398 15.0 59.012901 303.0 59.015701 25.0 71.012901 142.0 72.992401 21.0 85.029198 32.0 89.023903 259.0 91.890701 26.0 95.912102 18.0 101.0242 97.0 113.024498 72.0 115.426003 17.0 119.034599 114.0 121.2342 18.0 131.034897 28.0 143.035904 32.0 154.219498 20.0 161.045898 27.0 163.060806 19.0 176.702805 21.0 179.056396 106.0 343.124603 999.0 343.168213 33.0 428.160004 19.0 462.746887 20.0 533.121887 20.0 616.093811 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326162 PEPMASS=453.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 100.0537 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326162 SCANS=4623 80.916397 17.0 99.0448 15.0 109.065697 19.0 112.985703 15.0 113.097397 64.0 117.056099 39.0 121.029701 31.0 123.081802 16.0 137.097198 43.0 163.112396 12.0 177.128906 19.0 185.118607 16.0 191.144501 55.0 209.119003 51.0 219.175705 49.0 221.118393 87.0 223.133606 40.0 235.134506 336.0 273.2229 265.0 299.200195 10.0 316.992004 12.0 317.025909 11.0 317.213013 999.0 335.223694 298.0 417.264893 26.0 435.277008 15.0 453.242706 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326163 PEPMASS=851.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 510.0431 Da; putative annotation: N/A; putative formula: C24H14O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326163 SCANS=4624 89.023399 17.0 89.023804 15.0 119.033302 16.0 119.033997 17.0 161.043793 15.0 161.044907 14.0 178.288605 16.0 178.289795 30.0 178.291107 34.0 178.292404 24.0 179.0513 26.0 179.052597 53.0 179.053894 81.0 179.055206 80.0 179.056503 51.0 179.0578 23.0 341.084015 14.0 341.087311 23.0 341.090698 22.0 341.094086 56.0 341.097504 206.0 341.100891 518.0 341.104309 856.0 341.107605 999.0 341.110992 711.0 341.11441 387.0 341.117798 117.0 341.121185 30.0 379.058502 15.0 379.0625 17.0 425.056305 15.0 425.061005 30.0 425.065704 44.0 425.070404 39.0 425.075104 24.0 470.993011 23.0 470.998505 59.0 471.003998 98.0 471.009399 114.0 471.014893 81.0 471.020386 44.0 471.998688 49.0 472.004211 95.0 472.009705 139.0 472.015198 125.0 472.020691 78.0 472.026215 34.0 568.973328 21.0 568.980591 27.0 568.987915 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326164 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7-Dimethyluric acid (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326164 SCANS=4625 69.034401 19.0 82.0289 11.0 94.003601 31.0 95.014198 14.0 96.045403 34.0 97.029099 41.0 98.030701 12.0 109.027496 18.0 110.033997 20.0 111.041496 24.0 121.999603 73.0 123.006203 295.0 124.008499 16.0 124.050797 559.0 125.0541 29.0 137.022003 205.0 138.024506 23.0 152.0457 82.0 154.049301 276.0 155.051407 17.0 160.842102 15.0 165.004593 40.0 169.073395 29.0 179.020401 28.0 180.027802 999.0 181.030594 85.0 182.047104 11.0 195.051102 587.0 196.053604 53.0 197.068405 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326165 PEPMASS=294.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Bis(3-methoxyphenyl)-1H-pyrazole (delta mass: 15.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326165 SCANS=4626 59.012402 12.0 91.905197 10.0 147.007401 29.0 175.002701 11.0 198.494095 11.0 200.960403 10.0 236.0923 77.0 264.088013 910.0 279.111389 999.0 280.059998 21.0 294.135101 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326166 PEPMASS=336.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 161.0481 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326166 SCANS=4627 57.034199 108.0 59.013199 119.0 59.013401 154.0 59.013699 120.0 71.012802 160.0 71.0131 437.0 71.013298 752.0 71.013603 999.0 71.013901 800.0 71.014198 468.0 71.014503 149.0 72.992203 273.0 72.9925 555.0 72.992798 857.0 72.993103 875.0 72.993401 565.0 72.993698 268.0 79.9571 111.0 79.957397 120.0 85.028702 291.0 85.029099 550.0 85.029503 805.0 85.0298 739.0 85.030197 455.0 85.030602 192.0 87.008598 117.0 87.009003 134.0 95.013702 159.0 95.014099 173.0 95.014503 117.0 113.023201 122.0 113.023804 237.0 113.024399 351.0 113.024902 323.0 113.025497 200.0 116.0495 133.0 116.050102 232.0 116.050697 311.0 116.0513 251.0 116.051903 147.0 147.031906 161.0 147.032806 209.0 147.0336 161.0 160.038605 237.0 160.039505 429.0 160.040497 593.0 160.041397 500.0 160.042404 301.0 160.043396 117.0 162.056198 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326167 PEPMASS=527.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 336.0542 Da; putative annotation: N/A; putative formula: C14H8N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1009_3_Neg_RP:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326167 SCANS=4628 51.4347 29.0 51.937199 30.0 57.034401 428.0 59.013599 149.0 59.884602 40.0 67.018799 72.0 78.323502 35.0 78.628304 40.0 78.959396 40.0 85.0299 260.0 86.0252 55.0 87.009102 999.0 89.024696 44.0 111.008698 814.0 114.951698 246.0 116.152603 41.0 127.001404 40.0 129.019699 45.0 136.485596 44.0 191.019806 321.0 211.277298 39.0 235.817093 44.0 246.259293 42.0 305.811707 41.0 362.815186 48.0 383.235291 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326168 PEPMASS=778.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 689.5499 Da; putative annotation: N/A; putative formula: C44H71N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326168 SCANS=4629 55.018902 13.0 58.005798 40.0 59.013699 999.0 71.013901 586.0 72.045403 32.0 72.993401 52.0 73.029701 15.0 78.959198 45.0 83.013802 14.0 85.029503 86.0 87.008904 34.0 89.024498 497.0 95.014099 38.0 101.024498 342.0 113.024597 192.0 119.035202 208.0 131.035202 29.0 143.0354 56.0 161.046204 39.0 179.056595 153.0 223.207108 12.0 225.2229 218.0 253.217499 42.0 255.233093 168.0 271.228912 108.0 296.261414 13.0 303.233795 31.0 326.270813 461.0 552.497986 11.0 570.51123 32.0 718.541992 24.0 732.567322 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326169 PEPMASS=227.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 39.1105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep2:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326169 SCANS=4630 149.043106 540.0 152.069397 216.0 179.142502 432.0 181.160095 999.0 183.181595 243.0 184.660507 216.0 188.0448 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326170 PEPMASS=423.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 244.8339 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:3166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326170 SCANS=4631 59.012402 999.0 71.012299 73.0 78.957603 26.0 80.963898 27.0 82.959396 29.0 87.007401 11.0 89.022797 206.0 89.025703 11.0 94.923599 33.0 97.714897 12.0 101.023003 68.0 113.023201 42.0 116.971001 64.0 118.968201 13.0 119.033501 90.0 131.033493 13.0 141.016098 14.0 143.033997 42.0 145.104706 425.0 145.110504 11.0 146.108002 26.0 149.044495 15.0 152.994293 71.0 153.998093 12.0 154.998993 24.0 161.044403 62.0 179.055695 266.0 243.179794 14.0 279.231903 52.0 283.265106 77.0 284.267212 11.0 303.231995 10.0 341.108185 743.0 341.203705 25.0 341.22171 76.0 342.111298 216.0 363.091003 33.0 365.236298 14.0 386.291412 56.0 387.294098 67.0 423.221313 14.0 423.241913 28.0 423.279114 44.0 423.291504 43.0 423.324585 14.0 423.349304 36.0 423.386505 77.0 423.419586 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326171 PEPMASS=504.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 329.0043 Da; putative annotation: N/A; putative formula: C13H7N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:4717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326171 SCANS=4632 53.066898 11.0 53.709301 12.0 53.7108 10.0 56.593601 11.0 69.068001 12.0 69.632896 11.0 71.014099 31.0 72.9935 26.0 73.0298 36.0 84.940498 12.0 85.030197 311.0 89.025002 23.0 95.014702 130.0 99.009102 18.0 101.025101 33.0 102.389397 11.0 103.004303 19.0 113.025398 999.0 114.028603 25.0 114.074898 11.0 129.020493 13.0 131.036102 79.0 133.015396 23.0 136.589493 11.0 157.015106 12.0 157.153305 13.0 170.3853 11.0 173.477402 23.0 175.026505 297.0 177.042099 24.0 193.037399 204.0 195.052994 92.0 196.547195 15.0 208.042206 17.0 210.057907 46.0 239.294098 11.0 246.016495 25.0 246.034805 38.0 248.032394 31.0 282.012085 45.0 283.991302 20.0 284.009186 397.0 327.981415 16.0 328.0 99.0 465.159698 13.0 504.035004 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326172 PEPMASS=490.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.025 Da; putative annotation: N/A; putative formula: C13H9N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326172 SCANS=4633 56.034599 19.0 58.061798 20.0 58.665699 19.0 58.7976 17.0 67.7229 23.0 71.014198 48.0 72.9935 58.0 73.0298 29.0 74.6175 19.0 75.009102 80.0 85.030197 376.0 87.009399 36.0 91.403198 19.0 95.014702 131.0 99.009499 34.0 101.0252 38.0 103.004402 30.0 113.025398 999.0 114.028503 59.0 126.279099 22.0 129.020203 50.0 131.035995 68.0 133.015305 34.0 173.661896 22.0 175.026398 237.0 177.031097 25.0 177.041794 107.0 193.037292 192.0 194.062607 35.0 195.052902 587.0 226.589401 18.0 232.037094 92.0 250.3797 23.0 268.014008 266.0 270.011108 205.0 294.342896 22.0 312.005188 104.0 314.001709 97.0 315.21579 22.0 372.56781 21.0 490.053711 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326173 PEPMASS=656.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 463.1056 Da; putative annotation: N/A; putative formula: C28H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326173 SCANS=4634 57.974701 75.0 59.010601 18.0 59.013 283.0 62.5387 17.0 63.640598 20.0 71.0131 211.0 72.992401 267.0 73.028801 115.0 75.008003 90.0 79.956802 74.0 85.028999 256.0 85.409798 19.0 87.008301 118.0 89.024002 95.0 92.050102 19.0 92.080498 46.0 92.086601 76.0 95.013298 39.0 96.959503 75.0 97.891296 19.0 99.008499 35.0 99.857597 22.0 101.0242 45.0 103.003601 101.0 105.678596 17.0 111.008598 32.0 113.024399 348.0 115.0037 29.0 124.007599 27.0 131.035294 82.0 132.045197 33.0 146.024506 26.0 147.032806 30.0 148.040695 128.0 160.040298 120.0 172.721207 21.0 174.056198 33.0 175.024704 38.0 193.035202 332.0 212.947098 20.0 219.050095 24.0 227.996506 22.0 262.187805 19.0 300.344299 22.0 324.07251 999.0 325.075592 140.0 333.236115 18.0 378.079712 24.0 467.375397 20.0 487.453003 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326174 PEPMASS=391.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ser (delta mass: 173.977 Da; putative annotation: N/A; putative formula: CH-2N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326174 SCANS=4635 130.086594 24.0 143.118393 43.0 155.118698 21.0 169.097305 44.0 187.109406 296.0 215.1017 13.0 217.120499 999.0 294.884094 17.0 336.845795 20.0 354.855194 109.0 391.103302 36.0 391.167694 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326175 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 188.0682 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326175 SCANS=4636 108.021698 423.0 108.026199 10.0 108.028297 12.0 109.029503 186.0 113.024498 11.0 123.045197 12.0 125.060898 127.0 147.920303 17.0 147.929596 11.0 151.039993 13.0 152.011597 626.0 152.018997 13.0 153.019394 207.0 163.0401 19.0 165.019302 18.0 187.061295 98.0 202.078796 163.0 202.095795 41.0 202.100601 24.0 315.072205 999.0 315.091705 14.0 457.191986 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326176 PEPMASS=393.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Phe (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:5-2:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326176 SCANS=4637 71.0252 235.0 80.916901 65.0 91.055496 46.0 146.061707 47.0 147.045303 182.0 163.088196 80.0 164.072098 172.0 175.087906 215.0 250.1241 31.0 311.138489 999.0 325.185303 35.0 393.138794 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326177 PEPMASS=205.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Ketopimelic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20_DHA_ester_V70_F2:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326177 SCANS=4638 43.731899 113.0 44.068901 98.0 47.985199 118.0 50.294102 103.0 54.634899 108.0 55.668201 156.0 55.950401 103.0 57.049599 112.0 59.013699 333.0 63.586498 104.0 81.972702 125.0 83.050003 235.0 85.065697 525.0 85.4002 106.0 99.542603 126.0 111.041801 100.0 111.044899 999.0 113.0242 203.0 113.351303 147.0 124.489502 121.0 127.039803 126.0 129.055496 993.0 132.459198 122.0 137.024307 344.0 152.822906 127.0 153.307495 107.0 155.034805 360.0 162.396805 113.0 173.045395 497.0 176.907303 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326178 PEPMASS=633.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU034251 MK-274|3-[5'-Fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biphenyl-3-yl]-1H-1,2,4-triazole-5-carboxamide|3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (delta mass: 203.9606 Da; putative annotation: N/A; putative formula: C4H4N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE30:scan:4396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326178 SCANS=4639 112.985397 37.0 326.053894 49.0 346.060211 152.0 366.066711 138.0 386.072693 25.0 389.065887 91.0 409.072205 291.0 429.078308 999.0 519.04657 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326179 PEPMASS=590.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 394.0327 Da; putative annotation: N/A; putative formula: C13H18N2O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326179 SCANS=4640 50.840302 56.0 58.656799 48.0 60.9594 56.0 70.020897 50.0 87.0924 61.0 92.0504 109.0 98.750198 49.0 128.695602 60.0 174.014206 293.0 179.086304 128.0 180.081802 332.0 192.082199 336.0 194.097305 169.0 196.113098 999.0 200.498901 57.0 207.481796 155.0 207.494202 167.0 214.898102 50.0 301.589203 90.0 561.610229 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326180 PEPMASS=685.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 506.1656 Da; putative annotation: N/A; putative formula: C15H26N10O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098400_n:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326180 SCANS=4641 55.832901 189.0 59.012299 631.0 71.012299 540.0 85.5877 201.0 86.460197 211.0 89.022797 999.0 99.3517 215.0 101.022903 378.0 113.023102 420.0 119.033699 230.0 125.0233 562.0 125.039703 260.0 125.304901 208.0 127.932297 225.0 131.034302 244.0 137.023499 274.0 154.322205 272.0 161.046295 225.0 190.941101 236.0 194.308701 225.0 229.084503 241.0 470.045898 268.0 500.984589 273.0 637.528625 300.0 639.207825 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326181 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326181 SCANS=4642 59.012501 999.0 61.106899 73.0 61.241798 66.0 71.012398 571.0 71.083702 92.0 79.956001 580.0 80.963799 525.0 81.308197 61.0 85.027702 79.0 87.0075 343.0 89.023003 301.0 96.958702 99.0 101.023201 223.0 105.601196 72.0 108.608398 82.0 113.022697 172.0 119.033501 164.0 143.070206 95.0 187.060196 94.0 207.031693 265.0 267.0177 677.0 267.051788 434.0 267.072388 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326182 PEPMASS=514.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 161.0196 Da; putative annotation: N/A; putative formula: C3H7N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326182 SCANS=4643 71.012604 15.0 93.033302 76.0 111.043999 20.0 133.028397 35.0 135.044006 316.0 137.023193 45.0 155.033905 53.0 161.023499 32.0 173.044601 999.0 177.0186 18.0 179.034103 687.0 191.055298 327.0 203.034393 17.0 351.071899 11.0 353.087708 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326183 PEPMASS=390.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 195.8473 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326183 SCANS=4644 59.017101 23.0 71.015099 56.0 75.010902 83.0 78.960503 283.0 96.969498 999.0 99.011101 88.0 111.007103 47.0 129.016495 159.0 132.028397 34.0 139.050201 17.0 158.927002 19.0 159.028702 75.0 176.934402 628.0 177.044693 59.0 191.019196 20.0 194.943298 289.0 195.048203 834.0 241.001694 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326184 PEPMASS=757.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 416.1547 Da; putative annotation: N/A; putative formula: C16H24N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326184 SCANS=4645 71.014397 13.0 89.025597 41.0 119.034897 42.0 131.034607 12.0 143.035004 19.0 149.046005 12.0 161.046799 30.0 179.055206 203.0 235.084396 19.0 253.090103 13.0 340.024292 11.0 341.109802 999.0 341.191711 13.0 342.113708 47.0 415.146698 620.0 416.150208 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326185 PEPMASS=365.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:13657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326185 SCANS=4646 125.099297 11.0 127.113403 16.0 139.113602 15.0 155.106796 15.0 165.091705 14.0 171.103195 103.0 201.115799 136.0 275.200806 22.0 293.213806 51.0 311.229187 41.0 327.228912 14.0 328.1828 18.0 329.237 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326186 PEPMASS=645.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 470.339 Da; putative annotation: N/A; putative formula: C30H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326186 SCANS=4647 55.017502 51.0 57.030998 15.0 57.033298 168.0 59.012299 88.0 70.032303 20.0 71.012398 176.0 71.709 36.0 72.9916 110.0 74.993202 17.0 75.007301 908.0 76.456703 20.0 82.911201 19.0 83.012001 27.0 85.028099 999.0 87.007202 77.0 89.022697 27.0 95.012497 135.0 99.007301 118.0 112.015198 54.0 113.023003 694.0 115.002098 35.0 116.010101 175.0 117.017998 59.0 129.017807 63.0 135.043594 143.0 157.013107 67.0 161.0233 45.0 175.023804 59.0 179.034698 26.0 237.059402 23.0 326.976013 19.0 327.352295 18.0 402.136597 20.0 469.332214 257.0 523.341614 53.0 541.351013 27.0 583.362183 61.0 584.369324 22.0 588.093018 29.0 645.363708 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326187 PEPMASS=621.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 428.1101 Da; putative annotation: N/A; putative formula: C14H24N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326187 SCANS=4648 133.028198 19.0 134.035904 20.0 135.0439 12.0 137.023193 40.0 161.023193 61.0 178.026306 20.0 189.054703 14.0 193.049698 999.0 194.053101 19.0 203.033707 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326188 PEPMASS=420.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 114.0687 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_38NEG:scan:4283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326188 SCANS=4649 51.1604 33.0 58.721001 29.0 67.675499 34.0 68.347099 31.0 68.447197 35.0 72.244102 35.0 74.024696 134.0 74.349098 35.0 76.565201 35.0 84.419701 36.0 86.024803 77.0 92.267799 32.0 99.056602 181.0 101.072502 35.0 124.182503 41.0 127.051598 46.0 128.030899 53.0 128.035797 586.0 135.056503 65.0 141.0672 57.0 143.040604 66.0 143.046707 999.0 145.062393 71.0 146.046295 99.0 153.067307 62.0 160.007706 167.0 166.098801 57.0 167.046799 38.0 167.082993 70.0 173.476196 40.0 177.034195 94.0 179.046997 282.0 192.350006 34.0 197.057495 36.0 210.089294 276.0 224.377197 37.0 254.079498 375.0 272.089996 491.0 288.067413 160.0 306.077911 924.0 381.013 36.0 388.956604 35.0 397.989197 36.0 420.14679 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326189 PEPMASS=425.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 246.1273 Da; putative annotation: N/A; putative formula: C16H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326189 SCANS=4650 59.014198 501.0 71.014297 253.0 85.228401 67.0 89.024597 396.0 101.025497 207.0 113.024101 139.0 119.036102 195.0 175.000198 82.0 186.106598 204.0 201.1297 999.0 201.173492 93.0 216.322403 65.0 216.602798 59.0 245.118607 455.0 263.093201 179.0 339.044006 90.0 382.085388 67.0 425.1763 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326190 PEPMASS=573.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 46.1355 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run42:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326190 SCANS=4651 83.050201 50.0 109.029503 34.0 111.045197 88.0 121.029503 497.0 121.034698 14.0 121.0373 12.0 123.045197 70.0 137.024399 133.0 155.035004 143.0 267.160309 13.0 277.129303 20.0 405.119202 113.0 421.114197 19.0 527.155579 999.0 527.195374 12.0 527.285522 35.0 573.161377 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326191 PEPMASS=583.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.2562 Da; putative annotation: N/A; putative formula: C24H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:3918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326191 SCANS=4652 59.013901 263.0 60.334702 57.0 71.013901 156.0 89.024399 223.0 90.644699 55.0 101.024597 123.0 103.597 49.0 111.573898 59.0 113.024597 88.0 119.035301 127.0 174.956406 212.0 339.777893 64.0 341.245605 86.0 359.258087 66.0 400.252594 60.0 403.248688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326192 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 158.0214 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:3831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326192 SCANS=4653 57.034 26.0 57.699402 24.0 59.013199 694.0 62.214199 21.0 71.013397 314.0 72.992599 38.0 73.0289 31.0 81.114098 25.0 83.013603 37.0 85.029099 289.0 87.008598 41.0 89.0243 259.0 94.129601 28.0 96.336403 28.0 101.024498 232.0 110.649803 26.0 113.0242 225.0 115.003799 211.0 119.034798 135.0 127.003403 61.0 131.034897 57.0 143.0345 36.0 157.062103 32.0 159.029999 46.0 159.763397 30.0 161.0457 165.0 175.024796 999.0 175.038498 39.0 191.056 42.0 193.051102 49.0 210.004105 26.0 210.599503 28.0 256.822601 27.0 277.128693 427.0 289.056488 32.0 295.874115 30.0 337.079315 370.0 337.150208 699.0 337.183502 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326193 PEPMASS=504.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 325.2624 Da; putative annotation: N/A; putative formula: C20H31N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326193 SCANS=4654 54.8521 93.0 55.621201 84.0 59.012402 999.0 71.012398 564.0 89.023003 711.0 91.906197 202.0 101.023003 461.0 113.023003 218.0 119.033798 477.0 122.232201 105.0 132.765396 105.0 194.206299 124.0 198.839996 127.0 210.231598 188.0 237.222198 298.0 279.233887 171.0 280.265411 132.0 324.25531 814.0 334.208191 140.0 351.9422 130.0 364.651001 148.0 476.327606 138.0 504.31369 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326194 PEPMASS=181.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 2.0787 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C3:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326194 SCANS=4655 53.996799 135.0 56.8335 154.0 57.4953 125.0 59.013199 638.0 59.526798 126.0 71.013397 612.0 73.029297 162.0 82.013496 171.0 85.403603 180.0 89.0243 740.0 101.024399 575.0 107.6054 138.0 109.029503 274.0 113.024498 204.0 117.444 155.0 123.045197 164.0 125.609703 162.0 136.054199 159.0 137.097504 237.0 151.003601 371.0 161.045197 200.0 166.027496 999.0 181.051697 527.0 181.072296 719.0 181.086807 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326195 PEPMASS=161.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 72.02 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_18:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326195 SCANS=4656 57.0331 21.0 58.004398 22.0 59.012402 999.0 61.986801 219.0 71.012398 439.0 72.9916 28.0 73.195702 28.0 85.028 34.0 89.022797 115.0 118.991302 148.0 119.049301 44.0 135.044296 103.0 136.388 23.0 149.270004 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326196 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 402.168 Da; putative annotation: 6,7-Bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326196 SCANS=4657 59.012798 535.0 65.078499 112.0 66.564201 99.0 66.952103 100.0 71.012802 257.0 89.023598 303.0 92.2043 101.0 101.023499 191.0 108.799202 107.0 113.023102 169.0 119.033699 137.0 136.353394 108.0 153.054901 292.0 160.695007 111.0 221.647507 104.0 233.081299 190.0 339.192291 105.0 373.129089 135.0 374.438202 105.0 386.139587 133.0 401.155701 121.0 404.145813 404.0 405.153687 114.0 419.171112 999.0 581.221497 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326197 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 178.0478 Da; putative annotation: D-Gluconic acid; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326197 SCANS=4658 57.0331 44.0 59.012299 20.0 71.012398 24.0 85.028 60.0 89.023102 13.0 99.007301 173.0 129.018097 999.0 130.021301 21.0 159.0289 98.0 177.039597 398.0 178.043304 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326198 PEPMASS=473.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 324.1057 Da; putative annotation: Sucrose; LC-tDDA; CE20; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326198 SCANS=4659 59.0173 516.0 71.017502 464.0 73.030998 244.0 83.012299 74.0 87.010803 552.0 89.025299 999.0 89.0457 116.0 101.023697 328.0 101.032997 123.0 113.0243 282.0 119.0317 89.0 125.021202 137.0 131.036407 794.0 149.042999 746.0 179.050598 109.0 191.059204 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326199 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0838 Da; putative annotation: 2-(3-Methylbutoxy)acetic acid; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326199 SCANS=4660 55.017601 13.0 58.004902 17.0 58.028599 16.0 59.0126 447.0 71.012604 247.0 72.991898 37.0 73.028198 28.0 74.023499 46.0 83.012398 22.0 85.028297 57.0 87.007301 22.0 88.039299 13.0 89.023201 402.0 89.0289 12.0 91.800697 18.0 95.012497 16.0 98.023598 34.0 99.007698 10.0 99.080299 198.0 99.0868 12.0 101.0233 253.0 109.015701 75.0 113.0233 119.0 115.075104 10.0 115.086403 25.0 116.070396 19.0 119.033897 160.0 127.0755 43.0 129.091003 32.0 129.102295 25.0 141.091095 30.0 145.086105 999.0 147.044006 21.0 160.076096 25.0 164.070999 25.0 173.092407 31.0 179.055893 14.0 180.066406 13.0 187.097504 18.0 200.071198 11.0 235.144501 13.0 244.061096 14.0 263.102112 15.0 307.139801 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326200 PEPMASS=549.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 208.0586 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C3_Mango_Mango1:scan:58 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326200 SCANS=4661 57.033901 24.0 59.013302 316.0 69.034203 20.0 71.0131 351.0 72.992599 60.0 73.029297 239.0 75.008499 129.0 81.034302 13.0 83.013603 55.0 85.0289 187.0 87.0084 39.0 89.0243 306.0 95.013496 34.0 97.029503 106.0 99.008499 26.0 101.024498 459.0 103.039902 10.0 113.024696 287.0 115.040199 26.0 117.0196 11.0 119.034897 104.0 125.0243 29.0 129.019897 73.0 131.035202 96.0 143.035095 68.0 149.044693 14.0 157.013794 18.0 161.046295 265.0 175.024994 37.0 179.055405 195.0 207.051697 999.0 221.066696 223.0 233.066498 10.0 263.076385 22.0 281.088013 10.0 323.099487 11.0 341.110413 18.0 383.122498 76.0 425.125488 12.0 503.161896 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326201 PEPMASS=449.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 300.2088 Da; putative annotation: Massbank:IA000003 5-OxoETE-[d7]; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:5938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326201 SCANS=4662 54.019501 16.0 57.033401 23.0 57.8372 16.0 59.012501 572.0 63.667599 18.0 63.676399 19.0 69.528702 49.0 69.532898 55.0 71.012497 358.0 72.991699 69.0 73.028198 17.0 75.0075 197.0 78.957901 89.0 85.028198 72.0 87.0075 46.0 89.023003 189.0 96.776703 30.0 96.782303 19.0 99.007401 87.0 101.023003 36.0 113.023201 36.0 126.057602 18.0 129.018295 35.0 131.033798 47.0 149.044296 37.0 149.132004 26.0 152.994904 38.0 181.561798 16.0 239.179398 20.0 255.212204 162.0 266.079407 17.0 271.208313 18.0 287.200592 25.0 290.144714 18.0 291.674103 17.0 295.081299 29.0 299.166687 33.0 299.201385 999.0 299.236389 24.0 301.217102 38.0 305.211914 58.0 306.078003 18.0 307.079987 45.0 317.212585 43.0 319.227905 28.0 355.191101 46.0 405.189209 53.0 449.178314 88.0 449.260803 900.0 449.325195 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326202 PEPMASS=448.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.1715 Da; putative annotation: N/A; putative formula: C13H19N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326202 SCANS=4663 52.959999 35.0 54.738098 44.0 57.379799 45.0 59.013401 66.0 66.574997 40.0 67.7034 43.0 75.0084 51.0 76.234497 38.0 80.705597 46.0 85.029198 170.0 87.008797 55.0 95.013702 82.0 99.008598 103.0 103.003799 83.0 106.037697 49.0 113.024399 999.0 114.027496 66.0 117.019302 56.0 133.020401 48.0 161.761398 47.0 175.024597 354.0 271.155609 104.0 272.163605 323.0 368.10791 71.0 448.0896 84.0 448.196594 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326203 PEPMASS=1252.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309252 Quercetin-3,4'-O-di-beta-glucoside (delta mass: 627.14 Da; putative annotation: N/A; putative formula: C35H25N5O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_BC4_01_3258:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326203 SCANS=4664 151.005203 30.0 151.769394 12.0 158.990005 13.0 161.844894 11.0 165.716995 12.0 166.929001 11.0 170.3741 11.0 178.999893 48.0 183.672195 10.0 229.0522 12.0 255.029297 22.0 271.023193 70.0 299.019897 252.0 300.027893 624.0 300.537811 11.0 300.663696 13.0 301.034302 999.0 302.038696 108.0 433.081299 10.0 462.084198 22.0 463.088806 745.0 464.0914 207.0 597.200378 14.0 625.140076 341.0 626.146179 170.0 627.159485 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326204 PEPMASS=1133.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00168920-03![4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 378.6168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_BE12_01_3278:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326204 SCANS=4665 89.025002 59.0 123.043098 26.0 125.019203 15.0 133.030197 37.0 134.037003 11.0 135.0466 62.0 149.042099 30.0 153.055206 15.0 161.023605 999.0 162.036499 28.0 163.029099 24.0 179.030197 19.0 315.121185 13.0 318.381714 16.0 593.209778 213.0 594.196716 14.0 595.186523 10.0 623.199524 26.0 755.240784 518.0 756.254822 90.0 757.236023 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326205 PEPMASS=1127.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 564.1381 Da; putative annotation: N/A; putative formula: C28H24N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_BE3_01_3269:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326205 SCANS=4666 151.001999 11.0 158.831696 12.0 227.034393 19.0 255.029999 44.0 283.025909 688.0 284.029999 80.0 285.041809 193.0 285.9021 11.0 417.083588 103.0 418.07019 16.0 430.091187 603.0 431.097107 184.0 432.116302 13.0 562.858582 14.0 563.141479 999.0 564.146912 193.0 565.152771 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326206 PEPMASS=1559.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate (delta mass: 1040.2306 Da; putative annotation: N/A; putative formula: C40H51N8O17P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_GE8_01_3047:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326206 SCANS=4667 209.002701 12.0 287.018097 18.0 315.014496 176.0 316.019989 48.0 330.037415 85.0 331.042999 42.0 357.025085 52.0 372.048309 437.0 373.056 344.0 374.056885 37.0 477.102997 87.0 478.108185 17.0 519.115112 999.0 520.11792 171.0 521.127808 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326207 PEPMASS=368.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 173.877 Da; putative annotation: N/A; putative formula: O3P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326207 SCANS=4668 58.302299 20.0 60.247799 21.0 71.991402 19.0 74.007202 57.0 75.009003 49.0 78.801498 20.0 80.574501 18.0 81.382599 20.0 85.967598 19.0 86.025002 50.0 87.009201 51.0 92.632103 22.0 92.928596 143.0 94.925499 92.0 99.009201 73.0 112.760101 21.0 115.596001 20.0 115.714897 23.0 128.036194 170.0 129.020203 134.0 129.039398 83.0 135.030807 90.0 145.407898 21.0 151.985703 54.0 153.931702 21.0 154.204102 21.0 160.843002 26.0 169.063095 35.0 170.066803 25.0 171.078903 57.0 172.082108 59.0 191.057495 46.0 195.052505 999.0 198.567505 22.0 203.202805 19.0 211.236496 20.0 214.988403 19.0 249.058197 23.0 250.059998 42.0 253.011703 532.0 369.065887 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326208 PEPMASS=441.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 262.0226 Da; putative annotation: N/A; putative formula: C11H6N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_17_HILICneg:scan:13976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326208 SCANS=4669 43.241699 165.0 56.0853 133.0 59.013901 782.0 63.642101 128.0 71.014397 302.0 89.024803 423.0 101.024498 273.0 113.024902 174.0 119.0355 357.0 179.056198 266.0 221.067703 196.0 239.283401 130.0 268.8302 155.0 296.791809 130.0 328.953308 136.0 357.640289 150.0 383.123108 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326209 PEPMASS=1163.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 822.2211 Da; putative annotation: N/A; putative formula: C29H46N2O23S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326209 SCANS=4670 84.989304 17.0 89.022797 61.0 101.023003 35.0 113.0233 25.0 119.033401 36.0 126.903999 16.0 143.033905 22.0 152.995102 55.0 161.0448 32.0 168.041794 14.0 179.055603 171.0 180.058594 19.0 253.217194 18.0 255.233704 278.0 256.236511 53.0 279.232086 23.0 281.247894 222.0 282.252594 75.0 283.242493 29.0 283.265106 82.0 303.232086 134.0 304.236298 22.0 327.232086 108.0 328.236694 21.0 341.108185 999.0 342.111298 234.0 343.112701 106.0 377.086792 27.0 381.23291 19.0 417.241089 20.0 419.256287 68.0 437.266815 18.0 439.224213 16.0 463.224487 22.0 480.311707 17.0 675.490417 23.0 715.575928 55.0 716.583984 34.0 738.508972 27.0 744.560181 60.0 745.554077 110.0 746.568604 344.0 747.497925 44.0 747.575378 37.0 748.497925 15.0 762.510071 29.0 768.546082 15.0 770.57312 81.0 820.468079 27.0 1082.83374 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326210 PEPMASS=256.847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 71.7858 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:10142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326210 SCANS=4671 78.393799 19.0 81.429901 18.0 100.046204 19.0 116.898499 19.0 116.927498 256.0 132.020798 307.0 145.100906 35.0 156.057098 58.0 157.065002 88.0 185.041 34.0 185.060303 999.0 185.083405 82.0 186.091904 23.0 213.055405 96.0 221.433105 31.0 256.098206 48.0 256.170013 264.0 256.236115 40.0 257.045593 72.0 257.077301 24.0 257.174408 91.0 257.210114 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326211 PEPMASS=561.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 382.2362 Da; putative annotation: N/A; putative formula: C22H38OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326211 SCANS=4672 54.5439 66.0 55.564201 66.0 59.013199 583.0 63.9921 74.0 64.952301 62.0 66.288002 67.0 66.352097 65.0 69.446404 69.0 71.013298 493.0 75.008202 114.0 85.029099 98.0 89.024101 999.0 92.210999 74.0 93.366997 79.0 101.024101 460.0 108.4645 72.0 112.985802 121.0 113.024597 347.0 119.035103 419.0 125.0243 352.0 143.035095 106.0 147.238693 90.0 158.355804 69.0 161.0457 82.0 162.843002 76.0 169.014206 938.0 170.017502 130.0 179.056305 260.0 211.133804 94.0 219.358002 78.0 231.065994 80.0 265.658905 96.0 270.612793 84.0 278.599213 91.0 300.998688 149.0 312.19339 88.0 335.515991 79.0 384.825897 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326212 PEPMASS=419.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 238.0995 Da; putative annotation: N/A; putative formula: C16H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326212 SCANS=4673 83.013802 86.0 93.0345 128.0 119.050201 62.0 124.016602 49.0 137.060898 10.0 138.032303 38.0 139.0401 39.0 150.032303 21.0 152.011597 114.0 165.019394 72.0 166.027206 522.0 173.498901 37.0 177.019302 20.0 178.027206 55.0 181.050705 913.0 181.059402 14.0 181.065201 14.0 189.055801 19.0 191.035095 12.0 193.050598 162.0 202.078796 90.0 202.095703 17.0 202.100601 12.0 214.0271 12.0 226.063599 21.0 254.058594 32.0 269.082001 11.0 283.061005 22.0 287.092499 999.0 287.108307 13.0 287.121399 11.0 419.114807 18.0 419.149902 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326213 PEPMASS=322.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 147.9239 Da; putative annotation: N/A; putative formula: CH-2N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:4176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326213 SCANS=4674 44.997398 50.0 57.0327 56.0 59.013302 190.0 71.014801 157.0 72.990799 21.0 73.030602 21.0 75.007401 162.0 85.028198 695.0 89.022301 94.0 95.017197 97.0 99.008499 248.0 103.0056 25.0 110.940102 599.0 111.020401 79.0 113.024597 999.0 117.014 81.0 138.976807 29.0 157.011002 281.0 175.026199 623.0 210.999298 145.0 286.96991 338.0 286.985291 127.0 322.951385 665.0 323.026703 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326214 PEPMASS=301.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 72.0389 Da; putative annotation: N/A; putative formula: C4H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326214 SCANS=4675 78.958199 999.0 96.9683 973.0 138.976807 82.0 168.987595 30.0 169.000504 90.0 210.999207 885.0 229.011902 350.0 301.04541 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326215 PEPMASS=591.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 64.1825 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run51:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326215 SCANS=4676 83.013802 11.0 83.050201 43.0 85.029404 13.0 101.024399 31.0 109.029503 29.0 111.045197 59.0 112.985703 16.0 113.024399 34.0 121.029503 372.0 123.045197 66.0 137.024506 103.0 155.035004 112.0 161.045593 21.0 173.045395 17.0 173.503998 10.0 202.078796 84.0 202.095901 19.0 202.100601 11.0 343.285492 39.0 405.119385 82.0 421.114288 12.0 487.327911 605.0 505.338593 204.0 527.155884 999.0 545.240112 27.0 545.295593 17.0 547.348999 785.0 547.39032 10.0 573.1604 19.0 591.281921 43.0 591.338989 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326216 PEPMASS=455.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 306.095 Da; putative annotation: N/A; putative formula: C12H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326216 SCANS=4677 59.012901 257.0 66.233902 103.0 71.0131 374.0 76.2118 95.0 85.028999 114.0 89.023399 999.0 95.0662 91.0 101.023399 204.0 113.023697 342.0 115.004097 113.0 128.0345 301.0 131.033997 900.0 177.754807 103.0 179.054703 138.0 191.056 551.0 323.097687 169.0 370.348907 98.0 455.135986 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326217 PEPMASS=705.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 378.1128 Da; putative annotation: N/A; putative formula: C23H24O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:10524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326217 SCANS=4678 51.221901 60.0 56.077202 70.0 57.801498 54.0 61.0326 62.0 62.5359 77.0 67.114403 57.0 68.995201 263.0 75.196297 58.0 83.049896 191.0 91.912804 72.0 110.976097 86.0 111.391602 71.0 112.985703 786.0 115.726097 75.0 121.029602 83.0 131.6436 71.0 132.778702 67.0 135.218994 64.0 144.295303 66.0 148.692505 66.0 153.865402 67.0 158.817902 68.0 175.092697 61.0 179.332108 82.0 194.442902 71.0 201.143204 70.0 205.086807 365.0 206.090607 86.0 227.069397 90.0 232.369095 76.0 235.439606 67.0 300.998413 118.0 310.746613 74.0 327.123596 999.0 328.127686 283.0 349.104614 326.0 359.694 79.0 418.974915 72.0 527.786804 76.0 551.39032 78.0 590.227417 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326218 PEPMASS=377.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 184.1089 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326218 SCANS=4679 59.013199 247.0 61.9879 28.0 71.013397 152.0 72.992599 245.0 72.996399 12.0 73.0289 84.0 75.008499 38.0 79.957001 79.0 85.029198 260.0 85.065498 14.0 87.008598 11.0 89.024101 135.0 95.013603 78.0 99.008904 44.0 101.024399 109.0 103.0037 170.0 106.981102 37.0 113.024597 641.0 116.017502 14.0 124.007401 136.0 129.019897 45.0 131.035095 133.0 133.014893 33.0 149.045197 11.0 157.014893 41.0 157.123703 165.0 163.025803 42.0 175.024994 83.0 183.102798 12.0 193.0354 999.0 194.038895 12.0 201.114304 32.0 376.1427 308.0 377.145508 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326219 PEPMASS=1101.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chaetoglobosin A (delta mass: 574.2448 Da; putative annotation: N/A; putative formula: C27H42O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8325:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326219 SCANS=4680 116.0495 30.0 142.066101 48.0 148.076904 34.0 178.062698 31.0 179.071106 24.0 191.057205 17.0 277.136993 12.0 278.11969 27.0 320.116486 46.0 321.124512 55.0 326.139709 42.0 337.179596 11.0 380.189209 19.0 398.197113 13.0 466.239685 19.0 483.2659 23.0 484.251709 127.0 485.253296 21.0 509.243713 39.0 527.255615 999.0 528.260193 196.0 529.257507 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326220 PEPMASS=224.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326220 SCANS=4681 55.660801 57.0 58.716599 47.0 61.0774 50.0 73.140404 49.0 78.9189 71.0 82.521896 66.0 98.511803 55.0 102.941803 65.0 126.011703 58.0 140.7173 59.0 151.991394 167.0 152.027405 136.0 162.586594 60.0 168.022003 354.0 168.034698 62.0 178.006393 835.0 179.969696 176.0 196.016907 999.0 196.032394 87.0 206.000702 85.0 222.605103 61.0 223.938995 62.0 223.959503 131.0 224.012497 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326221 PEPMASS=675.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 334.0712 Da; putative annotation: N/A; putative formula: C18H14N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:4971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326221 SCANS=4682 59.012402 196.0 71.012199 342.0 73.027802 349.0 81.033897 44.0 83.011803 72.0 85.026497 36.0 87.006302 22.0 89.023598 706.0 95.011101 14.0 97.027199 556.0 101.023903 999.0 113.024002 196.0 115.038002 107.0 119.033401 157.0 125.022301 40.0 131.034393 33.0 143.032898 200.0 149.046402 40.0 152.9944 21.0 161.043503 488.0 179.055801 412.0 221.065506 57.0 315.052185 12.0 333.058289 861.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326222 PEPMASS=521.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 194.042 Da; putative annotation: N/A; putative formula: C10H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326222 SCANS=4683 51.896301 28.0 52.6017 28.0 54.0415 32.0 55.164101 31.0 57.033798 68.0 59.013199 150.0 71.013397 49.0 71.502197 31.0 72.523903 32.0 75.809998 35.0 83.050003 456.0 85.029198 37.0 89.024101 167.0 91.913101 85.0 96.459702 40.0 109.029503 157.0 112.918701 36.0 112.985703 56.0 114.152298 37.0 114.309097 44.0 121.029503 511.0 121.587601 34.0 122.032799 69.0 133.158295 33.0 143.729202 38.0 146.037598 36.0 147.045197 125.0 149.060699 812.0 150.063904 112.0 153.227295 40.0 163.076401 158.0 165.055496 41.0 169.014099 71.0 179.071198 127.0 189.091599 48.0 205.086899 999.0 206.090103 106.0 230.843307 36.0 277.036804 40.0 313.144501 431.0 314.148193 105.0 319.045197 40.0 322.981293 53.0 327.122986 250.0 328.206207 44.0 371.113312 522.0 372.116913 136.0 455.02121 49.0 521.16571 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326223 PEPMASS=527.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 198.0287 Da; putative annotation: N/A; putative formula: C8H10N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326223 SCANS=4684 54.171001 21.0 54.385399 22.0 59.0131 42.0 60.631802 28.0 63.717201 25.0 68.592697 27.0 71.811699 26.0 74.968498 29.0 79.731499 26.0 81.974998 32.0 87.724701 30.0 91.9132 66.0 96.057404 31.0 109.029503 71.0 111.266701 32.0 121.029503 48.0 121.238899 33.0 169.014297 47.0 178.855499 27.0 187.271698 32.0 202.418396 32.0 207.102493 245.0 213.543701 32.0 302.836304 32.0 329.139587 999.0 330.143311 189.0 407.076996 58.0 491.192596 46.0 492.195312 36.0 519.014771 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326224 PEPMASS=810.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 481.2472 Da; putative annotation: N/A; putative formula: C21H35N7O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326224 SCANS=4685 99.082497 28.0 127.113503 31.0 139.113007 53.0 171.101303 148.0 183.1371 25.0 211.133102 137.0 229.144302 90.0 329.233887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326225 PEPMASS=728.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 549.5509 Da; putative annotation: N/A; putative formula: C36H71NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326225 SCANS=4686 53.118599 12.0 54.481201 13.0 55.0191 13.0 55.126099 12.0 57.034801 19.0 59.014 956.0 61.1987 13.0 64.550201 14.0 71.014 462.0 73.029701 53.0 81.201103 13.0 82.109299 15.0 83.014099 39.0 85.029602 103.0 87.008904 28.0 89.024597 599.0 95.014198 38.0 95.683502 12.0 100.501404 14.0 101.024696 462.0 109.301498 12.0 113.024902 201.0 119.035301 300.0 130.944504 15.0 131.035507 22.0 141.017395 65.0 143.035599 44.0 149.046005 17.0 161.045898 50.0 179.056503 101.0 227.202393 13.0 239.238495 62.0 253.218597 23.0 265.254303 102.0 267.234192 21.0 268.265808 13.0 282.281891 19.0 283.265686 89.0 295.4216 17.0 298.441895 12.0 300.29129 14.0 308.296692 408.0 324.291901 42.0 486.603485 12.0 492.056213 13.0 518.531128 138.0 534.526611 114.0 548.542725 28.0 566.552979 976.0 728.606384 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326226 PEPMASS=413.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 201.0405 Da; putative annotation: N/A; putative formula: C7H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326226 SCANS=4687 79.956902 111.0 80.964897 150.0 124.007401 40.0 132.045593 32.0 178.051193 21.0 212.002304 999.0 213.005295 44.0 234.932495 12.0 288.091309 15.0 413.104309 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326227 PEPMASS=451.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of chenodeoxycholic acid CollisionEnergy:205060 (delta mass: 59.9919 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:15M.N8:scan:5609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326227 SCANS=4688 327.266113 37.0 327.269806 37.0 329.28299 25.0 329.288605 19.0 343.260986 20.0 343.264709 29.0 345.277191 79.0 345.281006 88.0 347.295502 60.0 347.308807 12.0 355.264191 34.0 391.283386 999.0 392.289215 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326228 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:5003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326228 SCANS=4689 55.489899 11.0 57.033699 23.0 58.005299 26.0 59.013199 528.0 59.686401 12.0 60.230099 11.0 71.010498 11.0 71.013397 150.0 72.992699 27.0 83.013496 16.0 85.028999 39.0 89.0242 128.0 90.014503 13.0 99.044998 132.0 101.0243 52.0 113.0242 56.0 119.034897 40.0 121.029297 21.0 123.045403 19.0 125.023903 19.0 165.128204 20.0 166.055099 20.0 167.035004 25.0 182.527298 13.0 192.785004 15.0 207.139206 50.0 209.117996 185.0 225.149597 37.0 251.128693 25.0 269.139191 999.0 271.551514 14.0 312.072388 14.0 316.022491 16.0 449.202515 788.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326229 PEPMASS=518.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.2468 Da; putative annotation: N/A; putative formula: C17H33N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096842_n:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326229 SCANS=4690 52.932701 105.0 59.012402 999.0 71.012299 717.0 73.028 289.0 73.481697 142.0 89.022903 743.0 89.670303 136.0 95.181999 134.0 97.064697 234.0 99.006798 144.0 101.022903 541.0 105.413002 146.0 112.298798 142.0 113.022797 260.0 119.033501 348.0 125.096199 367.0 145.085693 176.0 159.101593 230.0 161.044693 340.0 171.101593 179.0 181.559097 153.0 187.098206 214.0 212.934204 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326230 PEPMASS=501.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 322.2241 Da; putative annotation: N/A; putative formula: C12H31N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:13915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326230 SCANS=4691 55.739498 103.0 59.013901 999.0 71.013901 482.0 73.029999 145.0 87.009201 101.0 89.024696 826.0 101.024597 436.0 113.025002 268.0 119.035301 223.0 130.0625 354.0 143.036407 102.0 145.097702 579.0 161.0457 142.0 177.602707 87.0 179.055695 682.0 200.177597 199.0 221.066101 482.0 223.055206 88.0 257.197998 95.0 323.099213 129.0 341.110809 143.0 415.231903 253.0 424.724487 102.0 459.259613 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326231 PEPMASS=367.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 50.0372 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326231 SCANS=4692 191.144501 20.0 209.118805 12.0 219.175705 71.0 223.134293 77.0 235.134399 23.0 255.212601 13.0 271.207397 11.0 273.2229 397.0 275.202209 11.0 299.202087 18.0 317.212799 999.0 334.215912 19.0 349.239288 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326232 PEPMASS=283.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 81.0678 Da; putative annotation: N/A; putative formula: C4H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326232 SCANS=4693 52.5592 10.0 55.347698 10.0 62.917198 11.0 68.2006 12.0 71.676804 11.0 87.009003 10.0 121.730598 11.0 136.073196 10.0 153.282593 14.0 165.924194 11.0 202.078796 999.0 203.082306 118.0 215.093094 10.0 239.164703 83.0 265.143585 18.0 283.106293 102.0 283.155792 137.0 283.190002 60.0 283.265198 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326233 PEPMASS=431.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 227.055 Da; putative annotation: N/A; putative formula: C9H13N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326233 SCANS=4694 54.490898 11.0 60.3606 12.0 60.412601 11.0 64.180397 11.0 72.993202 12.0 76.535896 10.0 77.618698 10.0 80.032402 10.0 96.960503 49.0 98.146004 12.0 113.024803 17.0 116.051102 22.0 119.789101 11.0 124.814903 11.0 128.051697 11.0 133.342896 11.0 142.066895 40.0 148.785507 25.0 148.818893 12.0 158.062103 167.0 167.443207 11.0 186.057098 102.0 204.067902 999.0 226.050095 90.0 311.058685 13.0 431.125214 301.0 431.178009 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326234 PEPMASS=238.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 61.041 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_2_neg:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326234 SCANS=4695 97.204697 11.0 140.027603 12.0 141.010193 35.0 151.107697 23.0 157.089493 12.0 165.114197 17.0 167.098206 11.0 176.993805 98.0 177.952301 527.0 178.919998 999.0 179.816696 19.0 181.070908 14.0 191.918304 16.0 193.107193 40.0 194.037598 132.0 195.016403 535.0 195.988495 55.0 197.004501 61.0 207.071396 21.0 208.0923 14.0 209.985901 18.0 211.082504 40.0 211.999802 12.0 216.284698 28.0 217.255402 17.0 218.855606 23.0 219.949799 186.0 220.968201 606.0 221.996506 25.0 223.007599 67.0 223.873306 17.0 227.1604 19.0 238.0401 67.0 239.078598 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326235 PEPMASS=683.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:5516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326235 SCANS=4696 58.005199 21.0 59.013199 132.0 71.013397 256.0 72.992599 39.0 73.028999 21.0 83.013397 15.0 85.029198 82.0 87.0084 99.0 89.0242 246.0 95.013802 12.0 97.029503 12.0 99.008797 17.0 101.024399 161.0 113.024498 71.0 117.019096 14.0 119.035103 49.0 125.024498 40.0 143.035004 18.0 161.045593 144.0 179.056107 214.0 281.086304 11.0 341.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326236 PEPMASS=684.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 369.1056 Da; putative annotation: N/A; putative formula: C16H19NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326236 SCANS=4697 108.021698 366.0 109.029503 175.0 144.045593 70.0 146.024796 37.0 151.040207 11.0 152.011597 630.0 153.019394 207.0 158.061203 22.0 163.0401 16.0 165.019302 12.0 176.071793 19.0 202.078796 129.0 204.066696 14.0 313.952087 30.0 315.072205 999.0 368.098785 115.0 368.991394 24.0 477.01239 18.0 684.0625 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326237 PEPMASS=299.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 89.0641 Da; putative annotation: N/A; putative formula: C7H7NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtM343L-10132018-3:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326237 SCANS=4698 71.020203 57.0 78.9599 114.0 80.5243 57.0 80.973396 57.0 85.0438 57.0 86.026901 57.0 87.403297 57.0 88.043198 400.0 89.040802 57.0 90.8442 57.0 91.642403 57.0 92.147202 57.0 96.013802 171.0 96.978996 57.0 98.034203 57.0 99.022102 57.0 103.040398 57.0 105.435799 57.0 107.050903 57.0 109.017097 57.0 109.555702 57.0 110.363998 57.0 113.066101 171.0 114.080101 57.0 117.303596 57.0 118.072403 57.0 122.922501 57.0 123.061897 114.0 124.047302 57.0 124.9104 57.0 125.869904 57.0 128.178497 57.0 131.644302 57.0 135.082397 57.0 139.0905 57.0 141.486603 57.0 148.914597 57.0 150.945602 57.0 155.937897 57.0 160.583603 57.0 165.555405 57.0 166.115295 57.0 168.031204 171.0 210.0867 999.0 211.0905 114.0 212.5802 57.0 213.035294 57.0 217.934097 114.0 298.971313 57.0 299.137207 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326238 PEPMASS=803.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 610.3544 Da; putative annotation: N/A; putative formula: C37H58O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326238 SCANS=4699 57.033501 81.0 59.012798 284.0 62.552799 25.0 63.834099 25.0 64.755501 27.0 64.821999 28.0 67.5485 28.0 71.012802 422.0 72.992104 339.0 73.028503 88.0 73.429802 29.0 73.522697 29.0 74.471901 31.0 75.007698 422.0 82.517097 40.0 85.028503 454.0 87.007698 93.0 89.023201 90.0 91.940002 31.0 95.012901 102.0 99.007797 197.0 101.0233 105.0 102.955803 31.0 103.002602 160.0 103.074501 35.0 111.007797 33.0 112.984398 85.0 113.019096 55.0 113.023499 999.0 115.002602 76.0 117.018303 63.0 118.533997 29.0 119.726303 24.0 128.188904 29.0 131.034103 69.0 133.013504 47.0 157.013199 46.0 166.324707 26.0 175.0242 156.0 180.530594 32.0 193.034897 444.0 213.033295 30.0 230.269608 27.0 289.057404 41.0 351.057007 539.0 523.447571 25.0 793.581177 31.0 803.387512 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326239 PEPMASS=811.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 146.069 Da; putative annotation: N/A; putative formula: C5H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326239 SCANS=4700 87.008202 26.0 89.023598 97.0 89.0289 17.0 94.280502 17.0 97.768402 17.0 101.023598 84.0 102.055298 21.0 103.536102 19.0 107.057899 26.0 113.023598 75.0 119.034798 43.0 121.6091 29.0 125.023903 24.0 127.0504 83.0 127.829399 22.0 128.034805 64.0 132.130203 23.0 141.940308 25.0 143.033905 62.0 145.060806 369.0 146.044907 164.0 158.815598 31.0 160.585495 26.0 161.044601 74.0 163.288406 26.0 173.486694 37.0 173.543594 549.0 177.556198 29.0 179.055206 255.0 198.085602 31.0 203.444199 32.0 210.009506 38.0 221.065002 88.0 233.815308 35.0 323.099396 45.0 341.106293 77.0 383.118591 490.0 443.142914 54.0 485.152588 52.0 545.168884 194.0 605.197327 48.0 614.951721 37.0 665.213379 999.0 666.219788 66.0 811.271912 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326240 PEPMASS=544.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 238.1217 Da; putative annotation: N/A; putative formula: C14H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326240 SCANS=4701 53.3937 35.0 54.207298 43.0 58.122299 38.0 58.5606 45.0 65.783501 46.0 74.023499 188.0 86.023598 88.0 99.055397 121.0 115.8498 45.0 128.034393 705.0 133.5354 43.0 143.045303 999.0 145.060196 62.0 146.044998 99.0 153.066193 82.0 160.006393 328.0 177.033203 122.0 179.0457 312.0 185.056198 45.0 192.079193 42.0 210.087402 277.0 219.276596 186.0 254.078506 333.0 272.088898 410.0 288.066193 96.0 306.076691 886.0 358.457703 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326241 PEPMASS=632.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 326.2833 Da; putative annotation: N/A; putative formula: C21H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326241 SCANS=4702 57.473301 36.0 58.028702 74.0 74.023903 224.0 75.965897 35.0 86.0242 72.0 99.055298 138.0 99.074997 37.0 109.059402 32.0 112.755898 35.0 116.016602 37.0 128.034393 627.0 129.730499 35.0 135.055496 53.0 143.045395 999.0 145.061401 53.0 145.2742 43.0 146.044907 92.0 151.291 41.0 153.065796 63.0 155.081497 42.0 160.006607 264.0 167.044693 56.0 167.081894 90.0 170.032394 41.0 177.033707 129.0 179.045395 304.0 185.056396 52.0 192.076508 40.0 210.088699 286.0 248.036606 38.0 254.078201 399.0 272.088898 435.0 288.06601 57.0 295.859711 33.0 303.157806 90.0 306.077209 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326242 PEPMASS=977.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Di-p-coumaroylputrescine (delta mass: 598.1662 Da; putative annotation: N/A; putative formula: C34H30O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_BA9_01_3325:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326242 SCANS=4703 76.863701 25.0 83.355202 28.0 108.018303 34.0 119.051102 697.0 123.050102 73.0 124.051697 30.0 133.773697 21.0 145.031998 60.0 149.026306 451.0 159.0466 85.0 167.548706 20.0 189.079102 31.0 191.028702 21.0 203.0327 22.0 207.033203 23.0 209.047501 28.0 245.000198 30.0 259.109802 999.0 260.114502 75.0 261.081787 20.0 317.069611 15.0 379.170502 652.0 380.175293 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326243 PEPMASS=668.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Baicalin (delta mass: 223.0418 Da; putative annotation: N/A; putative formula: C9H9N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_2999:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326243 SCANS=4704 75.009697 15.0 92.620499 14.0 99.011703 21.0 99.875999 11.0 113.025299 255.0 115.0037 13.0 172.239304 11.0 175.021896 198.0 176.015198 21.0 268.054688 30.0 269.044403 999.0 269.149292 12.0 270.049286 34.0 323.053802 16.0 351.147888 12.0 406.129791 10.0 445.080414 697.0 446.08139 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326244 PEPMASS=999.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385001-01!5-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxypentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (delta mass: 500.2687 Da; putative annotation: N/A; putative formula: C32H32N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_GE9_01_3048:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326244 SCANS=4705 133.028503 29.0 134.036194 20.0 135.044098 37.0 137.025299 13.0 161.0233 219.0 179.033707 60.0 455.279388 200.0 456.285095 11.0 481.259491 202.0 482.2612 17.0 499.269897 999.0 500.273407 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326245 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 88.0164 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326245 SCANS=4706 59.013401 41.0 71.013702 63.0 73.029404 77.0 83.013702 28.0 87.008598 999.0 88.9879 61.0 89.0242 112.0 97.029404 71.0 101.0243 272.0 113.0242 37.0 115.039902 33.0 119.034798 66.0 125.0243 13.0 131.034698 10.0 143.034897 101.0 161.045395 721.0 179.055893 316.0 221.066498 175.0 263.076904 71.0 281.087708 72.0 341.108612 58.0 383.119385 323.0 425.130402 56.0 443.139801 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326246 PEPMASS=612.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 437.126 Da; putative annotation: N/A; putative formula: C19H23N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326246 SCANS=4707 50.3839 20.0 58.740898 20.0 59.0135 44.0 71.047798 22.0 75.008499 33.0 85.029297 109.0 92.061798 44.0 95.013901 41.0 99.008698 61.0 104.337997 28.0 113.024399 580.0 113.0317 53.0 134.447403 25.0 146.225998 27.0 166.050903 513.0 175.024399 298.0 195.302795 28.0 196.853195 27.0 231.852707 25.0 244.572693 26.0 246.007904 191.0 342.083008 999.0 342.125214 34.0 349.286896 28.0 350.572296 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326247 PEPMASS=467.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 273.9833 Da; putative annotation: N/A; putative formula: C7H6N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326247 SCANS=4708 54.299099 15.0 54.458 13.0 59.0135 42.0 63.2868 12.0 71.013603 25.0 72.993103 102.0 73.029297 18.0 85.029297 30.0 89.0243 55.0 101.024101 37.0 103.0037 101.0 113.0242 121.0 129.019608 20.0 131.035202 28.0 133.014496 27.0 153.355392 16.0 163.024094 17.0 167.797699 15.0 175.024704 32.0 191.020096 18.0 193.009201 23.0 193.016907 27.0 193.035294 999.0 215.018494 17.0 235.057007 91.0 250.994293 336.0 284.655609 18.0 377.625 20.0 409.060211 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326248 PEPMASS=552.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.1112 Da; putative annotation: N/A; putative formula: C18H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326248 SCANS=4709 52.027599 67.0 52.663399 68.0 53.153999 58.0 59.013699 79.0 66.167397 72.0 75.0084 93.0 77.471901 82.0 85.029404 256.0 92.060501 77.0 95.013496 92.0 113.0243 999.0 149.140305 72.0 175.024902 268.0 181.0504 839.0 357.083801 346.0 505.237915 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326249 PEPMASS=997.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 492.0915 Da; putative annotation: N/A; putative formula: C23H16N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:5351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326249 SCANS=4710 70.4646 10.0 82.5382 12.0 86.555496 13.0 102.972801 12.0 106.276299 15.0 107.908401 13.0 151.002701 27.0 178.997894 26.0 184.612595 13.0 223.421005 15.0 255.029694 18.0 257.268097 13.0 271.024689 42.0 276.697205 13.0 300.027191 999.0 301.035187 444.0 303.503387 51.0 378.445099 14.0 463.087189 58.0 473.936401 16.0 505.098389 947.0 719.790771 17.0 754.663574 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326250 PEPMASS=403.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 212.032 Da; putative annotation: N/A; putative formula: C9H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326250 SCANS=4711 51.6157 12.0 57.033501 63.0 59.012798 43.0 71.012703 29.0 72.991997 40.0 75.007698 16.0 81.033401 17.0 85.028397 973.0 87.007599 14.0 89.023399 20.0 101.0233 15.0 103.002502 22.0 111.774803 12.0 115.002602 22.0 121.028603 134.0 122.0364 213.0 123.007698 15.0 123.043999 47.0 124.015602 20.0 129.018402 135.0 133.013199 44.0 134.036301 96.0 135.044205 30.0 137.023499 110.0 139.0392 84.0 147.029099 189.0 148.051804 20.0 149.023499 228.0 150.031693 13.0 161.023407 20.0 162.031601 22.0 163.023697 19.0 165.039307 16.0 167.034393 88.0 173.008301 24.0 178.026398 128.0 179.033997 44.0 189.055206 99.0 190.063004 15.0 191.019104 746.0 193.013504 28.0 194.021393 90.0 209.029602 999.0 211.024094 31.0 223.060593 13.0 265.565186 12.0 286.071106 15.0 326.062286 55.0 370.054413 75.0 403.05069 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326251 PEPMASS=365.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 190.1029 Da; putative annotation: N/A; putative formula: C9H18O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326251 SCANS=4712 57.8923 65.0 59.013599 96.0 60.135899 69.0 69.698502 60.0 72.771698 61.0 72.992798 115.0 73.223297 80.0 75.008698 151.0 85.029297 218.0 88.290199 69.0 95.013702 88.0 113.024498 999.0 117.019897 84.0 127.7034 77.0 129.331802 85.0 140.035995 75.0 145.061203 92.0 175.024597 144.0 189.095306 544.0 193.0354 408.0 210.686203 76.0 211.626495 73.0 259.088898 77.0 297.181 137.0 346.983093 87.0 365.15799 233.0 365.196991 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326252 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 342.1154 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326252 SCANS=4713 73.029297 50.0 86.558098 27.0 89.024597 76.0 93.034599 143.0 99.009201 30.0 101.024803 38.0 111.045403 96.0 137.024506 41.0 140.140198 27.0 143.035797 36.0 155.035507 78.0 173.045502 892.0 173.059494 54.0 179.056793 90.0 210.436996 28.0 295.836395 32.0 304.356689 27.0 313.5466 31.0 314.390289 36.0 341.109009 999.0 341.148895 49.0 463.301514 31.0 515.162415 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326253 PEPMASS=280.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 191.0796 Da; putative annotation: N/A; putative formula: C7H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_4:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326253 SCANS=4714 55.017502 23.0 58.004501 16.0 58.0284 11.0 59.012501 999.0 71.012398 163.0 72.991798 21.0 83.012604 75.0 89.0233 329.0 100.038902 497.0 101.023003 762.0 119.033798 709.0 142.050003 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326254 PEPMASS=343.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.0555 Da; putative annotation: N/A; putative formula: C6H13O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX3T2:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326254 SCANS=4715 85.029602 11.0 89.025902 17.0 101.0243 192.0 113.024696 23.0 115.039803 36.0 127.0438 17.0 131.035095 26.0 133.052505 37.0 151.026703 65.0 161.044601 26.0 162.986298 15.0 163.060593 680.0 206.971695 20.0 297.133514 999.0 299.060394 20.0 343.137787 28.0 343.204803 14.0 343.216187 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326255 PEPMASS=853.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-phosphate 5'-phosphosulfate (delta mass: 347.0767 Da; putative annotation: N/A; putative formula: C16H9N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3samples_sampl2_NEG:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326255 SCANS=4716 328.032593 22.0 328.037109 52.0 328.041595 77.0 328.046112 78.0 328.050598 56.0 328.055115 26.0 407.99649 24.0 408.002808 47.0 408.009003 60.0 408.015198 54.0 408.021393 33.0 408.02771 11.0 425.995605 34.0 426.002197 229.0 426.008911 579.0 426.015503 914.0 426.022186 999.0 426.028809 770.0 426.035492 398.0 426.042114 113.0 484.416901 11.0 505.959991 39.0 505.968597 124.0 505.977203 223.0 505.985809 273.0 505.994385 235.0 506.002991 139.0 506.011597 49.0 755.050415 11.0 755.066101 16.0 755.081726 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326256 PEPMASS=204.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 32.0646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:E81-2:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326256 SCANS=4717 92.928001 11.0 116.050598 22.0 117.054001 14.0 128.035294 16.0 130.087402 26.0 144.045502 22.0 146.046097 235.0 160.095993 12.0 168.027893 27.0 168.066498 65.0 172.040298 999.0 172.106293 25.0 204.004501 14.0 204.030197 27.0 204.066193 14.0 204.085693 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326257 PEPMASS=689.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 514.2279 Da; putative annotation: N/A; putative formula: C22H34N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_104NEG:scan:5575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326257 SCANS=4718 71.014099 30.0 72.993301 15.0 85.0299 370.0 89.024803 14.0 95.014397 146.0 101.025002 18.0 103.004097 14.0 113.025002 999.0 115.004204 15.0 131.035706 43.0 133.014801 29.0 134.025604 129.0 157.015106 11.0 173.474197 13.0 175.026001 309.0 193.036606 13.0 278.136993 336.0 397.17569 18.0 413.170807 21.0 513.223328 204.0 689.255371 66.0 689.324219 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326258 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 178.0474 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326258 SCANS=4719 56.544201 20.0 57.0737 22.0 59.012501 67.0 61.335201 19.0 71.012299 177.0 72.201302 21.0 73.028099 65.0 83.012497 39.0 85.028297 54.0 89.023102 82.0 99.007401 56.0 101.022903 258.0 113.023499 128.0 121.243401 23.0 154.207199 22.0 159.029297 56.0 161.044403 215.0 249.134094 999.0 249.160004 49.0 369.146606 24.0 381.176605 269.0 411.060394 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326259 PEPMASS=637.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 374.1096 Da; putative annotation: N/A; putative formula: C15H18N8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326259 SCANS=4720 71.919701 40.0 79.955803 181.0 90.538597 38.0 92.631599 41.0 96.958504 50.0 129.376999 47.0 150.031097 562.0 165.054703 999.0 183.065506 177.0 203.001297 90.0 263.023285 994.0 263.046997 35.0 316.078705 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326260 PEPMASS=486.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.0005 Da; putative annotation: N/A; putative formula: C5H-1N11O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326260 SCANS=4721 52.956299 29.0 53.465698 33.0 56.154701 28.0 56.4207 35.0 56.465698 31.0 57.0331 91.0 59.012402 530.0 71.012299 311.0 72.991501 509.0 73.027802 165.0 85.027901 677.0 89.023003 206.0 90.1614 35.0 91.792801 67.0 95.012199 203.0 99.007301 55.0 99.353302 35.0 101.022903 150.0 103.002197 237.0 113.022797 999.0 129.425507 41.0 131.033401 116.0 133.012802 78.0 138.349106 38.0 160.899307 43.0 193.034393 374.0 194.060104 68.0 230.036606 81.0 256.01181 44.0 266.014587 373.0 306.91629 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326261 PEPMASS=1266.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 757.5601 Da; putative annotation: N/A; putative formula: C44H75N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326261 SCANS=4722 56.5877 34.0 72.4674 21.0 78.959198 31.0 90.081802 21.0 100.070602 23.0 110.576599 23.0 132.343307 25.0 152.995697 162.0 189.313202 26.0 227.033203 36.0 233.962799 24.0 253.216797 55.0 255.232803 65.0 281.20871 35.0 281.248596 999.0 282.251495 138.0 509.288391 727.0 510.291687 117.0 511.294891 25.0 655.716614 27.0 733.475586 29.0 1137.932373 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326262 PEPMASS=481.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 279.0115 Da; putative annotation: N/A; putative formula: C12H10NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326262 SCANS=4723 55.146801 11.0 56.2878 13.0 68.836403 11.0 76.934502 12.0 78.3004 11.0 87.008904 13.0 90.514999 11.0 96.960197 37.0 99.666496 13.0 101.735199 14.0 111.920601 12.0 152.316696 11.0 152.401306 16.0 153.249496 10.0 157.791107 12.0 165.0336 12.0 197.821396 12.0 202.068497 16.0 202.078598 999.0 203.082199 130.0 215.557602 12.0 296.441101 12.0 331.120087 15.0 349.131195 13.0 375.108887 16.0 419.100586 19.0 432.990295 12.0 437.107697 70.0 437.146088 27.0 463.091888 21.0 481.064087 29.0 481.102112 175.0 481.140106 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326263 PEPMASS=371.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 62.9921 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0035_MX746106_negBA_32-032:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326263 SCANS=4724 59.014198 27.0 86.746696 13.0 87.007797 999.0 89.023399 13.0 98.060204 151.0 100.042801 58.0 119.0326 110.0 119.043999 10.0 126.052498 26.0 160.059601 29.0 167.041107 24.0 170.044098 584.0 171.042603 12.0 195.046097 39.0 220.074707 21.0 290.088196 87.0 308.097992 927.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326264 PEPMASS=469.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 267.0118 Da; putative annotation: N/A; putative formula: C11H10NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326264 SCANS=4725 59.9548 11.0 63.3773 12.0 69.120499 11.0 93.477203 11.0 95.292198 11.0 99.008698 12.0 101.043503 10.0 152.425095 14.0 152.4431 13.0 152.455597 12.0 173.141403 12.0 198.649002 10.0 201.070602 14.0 202.0616 16.0 202.078796 999.0 203.082596 147.0 227.106506 10.0 381.119293 13.0 407.098297 15.0 407.132812 22.0 425.107086 27.0 425.144012 25.0 451.0867 17.0 469.095093 119.0 469.137787 122.0 469.174408 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326265 PEPMASS=253.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:5691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326265 SCANS=4726 57.0331 20.0 61.986801 25.0 65.001701 23.0 81.033096 19.0 83.012398 71.0 103.9188 13.0 107.012497 45.0 118.940804 15.0 125.023102 108.0 151.002502 355.0 152.005905 18.0 158.934006 14.0 169.013199 999.0 170.016693 75.0 186.927994 212.0 208.968994 12.0 253.990997 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326266 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326266 SCANS=4727 57.033298 51.0 59.012501 81.0 60.629398 33.0 67.0177 30.0 69.033401 42.0 71.012703 66.0 71.109596 40.0 75.871498 26.0 79.017502 32.0 81.0336 42.0 83.049004 47.0 85.028503 28.0 93.033302 31.0 95.012497 46.0 95.049698 34.0 96.9589 255.0 97.064903 31.0 99.9245 109.0 100.770798 25.0 108.020401 714.0 109.027603 39.0 109.064598 67.0 111.007301 69.0 115.919403 69.0 116.927101 701.0 121.064796 31.0 123.0075 43.0 123.043701 256.0 123.080704 35.0 125.0233 44.0 135.043793 31.0 138.5634 30.0 139.075897 36.0 147.658493 32.0 149.757797 28.0 152.010406 302.0 159.102203 49.0 167.033905 999.0 183.065598 38.0 185.007004 52.0 226.330597 36.0 239.059296 52.0 241.119904 36.0 269.010803 47.0 269.102386 55.0 310.121704 29.0 313.0271 62.0 313.094788 366.0 313.129791 133.0 313.168304 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326267 PEPMASS=919.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 536.1548 Da; putative annotation: N/A; putative formula: C29H25N6OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326267 SCANS=4728 71.012199 22.0 74.989403 22.0 80.777802 20.0 86.989403 37.0 100.203697 20.0 100.898102 18.0 100.904701 21.0 109.183403 17.0 134.045395 995.0 176.037003 46.0 183.554794 19.0 186.063004 18.0 188.037201 74.0 222.260895 25.0 248.058701 66.0 267.071106 50.0 356.148285 20.0 382.211792 16.0 383.111908 999.0 384.11499 31.0 416.173004 16.0 579.293579 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326268 PEPMASS=695.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE 5'-MONOPHOSPHATE (delta mass: 348.0409 Da; putative annotation: N/A; putative formula: C17H17O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326268 SCANS=4729 78.943497 10.0 78.957497 530.0 96.967903 226.0 135.029404 56.0 138.9785 13.0 150.978195 27.0 192.989197 14.0 210.999298 64.0 346.054199 20.0 347.037292 999.0 348.040405 68.0 427.002808 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326269 PEPMASS=1016.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 841.7918 Da; putative annotation: N/A; putative formula: C56H99N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326269 SCANS=4730 71.012299 37.0 75.007202 71.0 85.027901 283.0 87.007202 20.0 95.012199 122.0 99.007103 108.0 103.0019 56.0 108.9356 19.0 110.9394 169.0 112.936401 49.0 113.022697 999.0 113.046997 16.0 114.025902 17.0 115.002098 19.0 117.0177 37.0 129.017502 33.0 157.012207 27.0 168.980499 11.0 175.022995 394.0 186.946899 18.0 188.943207 14.0 248.946793 25.0 250.944199 15.0 286.971008 431.0 288.967987 113.0 322.947906 440.0 323.951111 11.0 324.945099 209.0 344.930115 15.0 346.929504 11.0 380.904785 22.0 382.901398 19.0 398.867706 22.0 400.8638 31.0 402.86441 12.0 668.884888 464.0 669.893921 28.0 670.88208 883.0 671.881897 38.0 1016.797424 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326270 PEPMASS=631.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 304.0225 Da; putative annotation: N/A; putative formula: C6H14N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:10960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326270 SCANS=4731 50.447399 60.0 57.284 66.0 57.798599 66.0 62.102901 69.0 62.2668 65.0 63.491199 62.0 63.888599 64.0 64.711403 68.0 68.115799 80.0 74.104401 75.0 74.400902 63.0 75.2407 91.0 83.049797 104.0 86.8442 74.0 89.210701 87.0 94.3097 72.0 101.991302 73.0 110.003197 75.0 111.321999 70.0 115.853104 88.0 121.029602 186.0 123.839203 89.0 154.272797 94.0 168.680695 78.0 169.014496 275.0 205.086899 470.0 241.278397 98.0 264.50119 77.0 300.999298 100.0 305.745911 77.0 311.799408 84.0 327.12381 999.0 328.127808 152.0 407.49231 79.0 431.883514 107.0 442.790802 83.0 492.566803 103.0 514.868774 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326271 PEPMASS=637.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 326.0998 Da; putative annotation: N/A; putative formula: C10H23N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:10490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326271 SCANS=4732 51.399101 84.0 58.8689 93.0 59.013199 179.0 59.345299 105.0 61.659901 89.0 73.038002 93.0 76.767899 91.0 78.933899 96.0 83.050003 501.0 86.681602 105.0 93.034401 146.0 93.930801 113.0 95.591301 99.0 108.6549 97.0 109.029404 180.0 114.620697 114.0 115.423798 100.0 119.050499 271.0 120.683098 114.0 121.029602 812.0 135.045197 145.0 144.923294 124.0 145.029602 346.0 161.060699 187.0 163.0401 778.0 169.014297 249.0 177.055695 123.0 189.0923 223.0 205.041504 124.0 205.050003 516.0 205.086594 999.0 235.061493 266.0 265.071594 597.0 270.388214 100.0 289.721008 116.0 300.998596 137.0 311.128906 773.0 312.132202 207.0 384.480591 135.0 447.322906 129.0 590.417114 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326272 PEPMASS=861.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascofuranone (delta mass: 442.1552 Da; putative annotation: N/A; putative formula: C17H27N6O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326272 SCANS=4733 197.000305 31.0 201.054596 26.0 216.077896 23.0 333.128204 70.0 419.163513 999.0 420.168304 112.0 441.145203 15.0 861.314819 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326273 PEPMASS=342.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 132.0892 Da; putative annotation: N/A; putative formula: C5H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326273 SCANS=4734 87.006599 217.0 129.103699 286.0 130.086304 33.0 148.037598 47.0 149.048706 71.0 192.103195 999.0 210.1129 351.0 210.126694 28.0 227.181305 44.0 271.161987 128.0 342.199707 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326274 PEPMASS=494.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 315.1678 Da; putative annotation: N/A; putative formula: C15H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C2:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326274 SCANS=4735 59.0131 443.0 59.033901 129.0 71.013298 999.0 71.122101 135.0 73.0289 296.0 73.660103 144.0 85.0289 197.0 89.0243 898.0 95.768303 145.0 99.008904 229.0 101.024399 502.0 113.024498 289.0 120.884003 162.0 125.024696 252.0 146.574005 175.0 157.123703 550.0 161.045807 439.0 177.587204 163.0 184.026901 177.0 205.353607 188.0 233.066193 234.0 293.087799 287.0 451.219086 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326275 PEPMASS=497.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 152.0103 Da; putative annotation: N/A; putative formula: CH5N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:9977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326275 SCANS=4736 53.042198 33.0 57.034 82.0 59.7901 37.0 62.322899 41.0 71.013496 52.0 85.468498 39.0 86.935303 45.0 90.945801 43.0 103.6847 41.0 109.029404 92.0 119.477501 48.0 121.029503 166.0 123.008797 80.0 131.820404 45.0 136.4505 40.0 139.003601 51.0 151.003693 79.0 161.060501 61.0 165.055603 949.0 166.059204 84.0 169.014206 310.0 179.071198 415.0 182.192001 50.0 200.094604 39.0 205.086807 54.0 205.308105 45.0 211.024796 100.0 223.097702 60.0 302.47171 46.0 303.392487 49.0 310.881592 46.0 345.134003 999.0 346.13739 158.0 426.270905 49.0 461.107697 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326276 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.157 Da; putative annotation: N/A; putative formula: C14H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326276 SCANS=4737 52.0149 24.0 57.967701 23.0 59.013 532.0 61.393299 24.0 67.178902 27.0 70.472504 29.0 71.0131 442.0 71.0149 29.0 73.479401 27.0 85.0289 73.0 89.023903 999.0 89.901901 26.0 91.913597 69.0 93.137398 27.0 101.024101 434.0 112.985703 80.0 113.024399 310.0 114.028 30.0 115.732201 34.0 119.034798 427.0 121.4338 29.0 123.008904 46.0 125.0242 242.0 131.034805 673.0 131.039398 49.0 132.038696 35.0 137.024704 33.0 143.035202 86.0 149.045807 99.0 152.2742 30.0 161.045593 84.0 162.540894 31.0 169.014099 777.0 169.020401 43.0 179.056198 242.0 184.678497 31.0 191.056 136.0 193.820801 33.0 193.912796 45.0 202.404099 33.0 244.553696 30.0 284.971497 35.0 289.165802 186.0 300.999298 96.0 316.536102 33.0 337.393494 36.0 421.207886 79.0 422.213196 43.0 424.420685 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326277 PEPMASS=378.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.5611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326277 SCANS=4738 59.0116 23.0 59.0131 29.0 66.199402 12.0 66.201202 48.0 71.013 10.0 89.021004 25.0 89.0242 62.0 101.024101 22.0 113.024002 21.0 119.034897 42.0 143.035004 24.0 161.046005 39.0 179.055893 165.0 180.058899 33.0 199.019302 19.0 215.031601 50.0 216.036194 34.0 217.029999 203.0 255.233994 22.0 303.232391 25.0 341.10849 999.0 342.111694 477.0 343.113312 91.0 378.089813 201.0 378.302185 11.0 379.081604 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326278 PEPMASS=705.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 364.0875 Da; putative annotation: N/A; putative formula: C12H20N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_18_HILICneg:scan:14329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326278 SCANS=4739 58.2831 157.0 59.014198 521.0 71.014503 216.0 73.0298 436.0 89.024803 330.0 97.0299 273.0 101.024696 630.0 105.647797 153.0 113.025703 292.0 119.036697 152.0 139.843506 149.0 143.036102 149.0 161.045593 999.0 162.050003 154.0 163.048798 291.0 179.056198 313.0 181.506805 137.0 221.066696 574.0 341.112305 223.0 343.115906 186.0 364.814697 158.0 385.125092 358.0 427.137695 176.0 466.712494 155.0 546.181702 226.0 547.181885 825.0 589.196289 218.0 705.19989 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326279 PEPMASS=400.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.9405 Da; putative annotation: N/A; putative formula: C4H2N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326279 SCANS=4740 41.000801 11.0 43.016399 16.0 44.996498 41.0 56.9967 11.0 59.0121 345.0 69.033897 16.0 71.013 251.0 72.8078 11.0 73.028603 370.0 78.955803 11.0 81.032303 101.0 83.010101 50.0 85.027397 16.0 87.005997 54.0 89.021896 993.0 95.008003 11.0 97.026802 416.0 99.041603 16.0 101.022102 999.0 101.932404 11.0 107.040398 11.0 112.6772 11.0 113.022102 335.0 115.037498 129.0 118.668297 16.0 119.031403 367.0 125.023399 55.0 131.035507 58.0 143.032394 210.0 149.042496 59.0 161.044693 611.0 178.884094 162.0 179.053299 650.0 179.881699 231.0 180.899094 22.0 181.892807 16.0 221.068893 50.0 229.008301 11.0 263.093109 11.0 281.091492 11.0 328.925507 11.0 341.107513 379.0 400.980408 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326280 PEPMASS=365.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326280 SCANS=4741 70.030098 76.0 71.014198 16.0 71.050499 30.0 87.057098 32.0 99.046303 18.0 116.072998 14.0 118.034401 53.0 128.072403 60.0 129.056503 11.0 129.067703 39.0 130.0336 139.0 146.082108 761.0 147.059494 47.0 189.068802 26.0 199.107895 12.0 217.118805 234.0 259.112091 41.0 277.123108 999.0 319.133911 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326281 PEPMASS=459.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326281 SCANS=4742 56.411301 21.0 57.033199 36.0 68.9944 327.0 72.412903 21.0 75.484802 20.0 75.8311 22.0 84.124496 20.0 95.278397 22.0 109.028503 44.0 112.984398 999.0 121.028198 97.0 126.699097 22.0 128.070694 30.0 141.256699 22.0 145.293793 24.0 165.054901 665.0 179.070496 220.0 180.211304 26.0 223.097595 45.0 317.52121 25.0 334.665009 28.0 345.134888 703.0 346.138489 49.0 366.197693 24.0 420.815186 25.0 454.579987 25.0 459.16571 31.0 459.223114 47.0 459.286102 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326282 PEPMASS=855.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 676.2007 Da; putative annotation: N/A; putative formula: C46H32N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326282 SCANS=4743 55.894699 36.0 59.012501 623.0 62.588001 36.0 71.012497 473.0 73.028 73.0 74.358498 43.0 81.590897 42.0 87.007401 98.0 89.023102 999.0 89.621902 47.0 92.5354 48.0 101.023201 496.0 105.166901 48.0 112.984596 58.0 113.0233 314.0 119.033997 309.0 125.023903 55.0 131.033798 176.0 131.103302 55.0 133.865799 47.0 136.032196 45.0 143.033707 124.0 161.044998 167.0 179.055496 943.0 207.302399 44.0 221.067093 196.0 248.791702 57.0 347.055206 62.0 612.642212 63.0 755.499084 55.0 853.783997 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326283 PEPMASS=471.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 298.1341 Da; putative annotation: N/A; putative formula: C15H23O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC5_neg:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326283 SCANS=4744 83.050499 17.0 85.029297 12.0 93.0345 150.0 99.0084 24.0 99.044899 24.0 111.045097 87.0 129.019608 14.0 137.024597 104.0 143.0354 21.0 155.035294 49.0 173.0457 999.0 174.049301 77.0 175.025101 30.0 175.0504 11.0 179.056 12.0 295.067291 21.0 297.119598 164.0 298.122803 22.0 471.172485 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326284 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 118.0625 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-04h-2_IR002__373:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326284 SCANS=4745 54.293999 86.0 58.003899 96.0 59.012001 860.0 71.012001 999.0 73.027802 132.0 73.718102 91.0 83.0121 98.0 85.027397 133.0 89.022598 229.0 101.022598 579.0 107.273499 97.0 113.022903 114.0 115.169098 103.0 128.984604 100.0 135.064804 415.0 137.8022 96.0 175.370193 102.0 177.403 133.0 179.534607 106.0 188.872498 98.0 197.488693 129.0 237.741898 107.0 297.120209 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326285 PEPMASS=730.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 551.4916 Da; putative annotation: N/A; putative formula: C34H65NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:7338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326285 SCANS=4746 55.017601 14.0 57.033199 18.0 58.004601 25.0 59.012501 999.0 59.015202 15.0 59.027 11.0 61.163601 14.0 61.166599 26.0 61.986801 22.0 63.1674 12.0 71.012497 531.0 71.048798 16.0 72.991798 51.0 75.007301 30.0 81.169502 14.0 81.174599 37.0 83.012398 28.0 85.028099 83.0 86.0597 27.0 87.007301 27.0 89.023102 341.0 95.012497 34.0 96.780998 27.0 101.023102 280.0 113.0158 11.0 113.023003 144.0 115.919098 25.0 119.033501 199.0 131.033203 26.0 143.033493 51.0 149.044205 18.0 155.142197 14.0 161.043793 32.0 179.054794 103.0 183.174393 11.0 211.205902 109.0 239.199905 19.0 257.212494 63.0 282.243195 25.0 310.273102 12.0 320.261688 13.0 525.842773 10.0 532.473083 40.0 550.484375 479.0 551.490723 14.0 568.494324 174.0 654.608276 14.0 730.547974 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326286 PEPMASS=613.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 152.0486 Da; putative annotation: N/A; putative formula: C9H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326286 SCANS=4747 51.345299 22.0 57.025398 18.0 59.013199 102.0 71.013298 136.0 73.029099 45.0 85.029198 54.0 86.793503 25.0 89.024101 150.0 93.8993 21.0 99.008598 62.0 101.024399 205.0 113.024498 50.0 115.040199 31.0 125.024399 24.0 131.035507 22.0 136.337402 22.0 202.453705 23.0 204.188995 25.0 233.067993 48.0 278.079193 25.0 299.1651 964.0 461.218414 573.0 593.260376 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326287 PEPMASS=639.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 46.016 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_RC6_01_8480:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326287 SCANS=4748 101.023697 25.0 107.535004 11.0 115.0411 14.0 125.023903 25.0 141.053894 10.0 174.954803 17.0 270.886292 20.0 281.154114 11.0 299.168213 185.0 300.447998 16.0 302.32489 13.0 460.674408 13.0 461.21759 239.0 593.164429 12.0 593.261719 999.0 594.272217 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326288 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00377 Yohimbinic acid (delta mass: 18.0203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:036_p16_24h_VC_UR_Claudia_r1_DDA_NEG:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326288 SCANS=4749 85.341103 24.0 85.350197 34.0 94.870102 24.0 95.587997 36.0 95.614799 50.0 95.628502 37.0 95.635902 31.0 95.6549 21.0 95.665901 36.0 95.691803 24.0 95.698402 29.0 95.708 19.0 95.726196 24.0 95.753197 27.0 111.081703 53.0 120.069603 28.0 133.534393 39.0 133.546707 28.0 133.573196 20.0 133.594894 24.0 133.602707 24.0 133.625397 28.0 133.675003 25.0 138.740707 19.0 142.893295 31.0 167.876602 21.0 183.102707 86.0 199.114502 24.0 199.458496 21.0 199.478394 35.0 199.532593 33.0 199.562302 33.0 199.580002 20.0 199.627304 35.0 199.710297 29.0 199.923599 55.0 207.2556 34.0 262.309814 25.0 270.155396 44.0 273.600586 23.0 277.180603 57.0 283.851715 57.0 295.191711 79.0 329.881287 30.0 339.180908 999.0 341.347412 40.0 341.386902 95.0 342.607513 38.0 349.034698 23.0 352.859192 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326289 PEPMASS=707.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cynarin (delta mass: 192.0629 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:6061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326289 SCANS=4750 51.9254 49.0 56.180698 52.0 57.054798 50.0 57.8727 47.0 69.956596 54.0 70.237198 69.0 71.425201 56.0 81.674698 63.0 84.596901 68.0 91.261101 56.0 91.913002 235.0 108.180298 55.0 110.079201 59.0 119.818604 59.0 124.226799 58.0 128.114594 61.0 135.0448 313.0 140.212708 59.0 142.929398 63.0 148.236206 67.0 153.730499 73.0 173.044998 88.0 179.034805 916.0 182.110992 63.0 191.055893 999.0 192.059906 74.0 217.890701 77.0 300.99881 110.0 353.088104 231.0 389.752014 70.0 390.272614 81.0 393.72821 72.0 394.916107 67.0 402.786194 72.0 450.201294 69.0 491.670502 74.0 556.201782 90.0 611.052429 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326290 PEPMASS=359.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 16.0939 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_30:scan:30869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326290 SCANS=4751 295.237793 691.0 296.240509 999.0 313.2547 567.0 313.257599 467.0 313.257599 706.0 314.253815 457.0 331.267303 656.0 343.158905 527.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326291 PEPMASS=388.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 46.9311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326291 SCANS=4752 74.990501 24.0 89.023102 33.0 89.023903 52.0 89.024696 51.0 89.025497 33.0 90.859703 25.0 90.860603 24.0 96.957397 27.0 96.958298 82.0 96.959198 140.0 96.960098 174.0 96.960999 131.0 96.961899 76.0 96.962799 27.0 119.033203 22.0 119.034401 34.0 119.035599 33.0 161.044601 22.0 161.0466 21.0 179.050903 50.0 179.053207 96.0 179.055496 140.0 179.057693 127.0 179.059998 79.0 179.062302 35.0 341.084503 40.0 341.090515 137.0 341.096405 424.0 341.102386 745.0 341.108398 999.0 341.114288 808.0 341.1203 480.0 341.126312 173.0 341.132294 46.0 342.096008 45.0 342.10199 104.0 342.108002 168.0 342.114014 185.0 342.119995 126.0 342.126007 66.0 343.112 24.0 343.118011 22.0 388.009888 31.0 388.01709 109.0 388.024414 293.0 388.031586 491.0 388.03891 600.0 388.046112 443.0 388.053406 250.0 388.060608 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326292 PEPMASS=710.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 531.2103 Da; putative annotation: N/A; putative formula: C27H33NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C1:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326292 SCANS=4753 59.0103 23.0 59.013199 400.0 64.389801 10.0 71.013298 350.0 73.028999 16.0 85.029099 29.0 85.984703 13.0 87.008301 31.0 89.024101 999.0 101.0243 298.0 104.267899 12.0 106.5989 10.0 113.024498 264.0 119.035004 362.0 125.024002 12.0 131.035202 65.0 143.035004 113.0 149.045807 33.0 161.045502 111.0 179.056198 357.0 190.041199 11.0 311.092194 32.0 326.116302 79.0 341.139587 295.0 514.773987 12.0 594.259521 14.0 618.929871 13.0 662.677917 12.0 668.885681 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326293 PEPMASS=668.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 489.3815 Da; putative annotation: N/A; putative formula: C30H51NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E11:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326293 SCANS=4754 59.013199 734.0 71.013397 525.0 89.024399 999.0 90.672401 250.0 91.771896 290.0 92.150597 301.0 93.061302 302.0 101.024803 428.0 113.025101 409.0 119.035103 572.0 157.817703 342.0 161.048904 285.0 227.363403 305.0 421.037201 357.0 482.643585 391.0 533.42157 334.0 624.901978 358.0 625.439575 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326294 PEPMASS=1291.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 934.5711 Da; putative annotation: N/A; putative formula: C42H74N14O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326294 SCANS=4755 179.108307 27.0 191.106903 32.0 245.156906 14.0 295.2052 11.0 311.202301 29.0 313.218292 148.0 339.198212 116.0 357.208496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326295 PEPMASS=709.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 403.0449 Da; putative annotation: N/A; putative formula: C21H13N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_3:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326295 SCANS=4756 61.544201 30.0 65.192497 34.0 71.814796 60.0 72.626801 31.0 74.447403 27.0 96.958298 212.0 110.509903 30.0 128.034393 95.0 139.092606 30.0 143.044693 134.0 143.537506 28.0 160.007706 66.0 176.073807 30.0 177.032806 30.0 179.044907 42.0 197.055603 30.0 210.086395 56.0 254.077896 153.0 272.087494 452.0 273.094696 30.0 288.066193 62.0 304.062012 124.0 306.078094 999.0 307.076508 43.0 338.050415 31.0 611.138916 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326296 PEPMASS=201.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:3285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326296 SCANS=4757 64.668999 23.0 80.759598 33.0 100.953796 69.0 116.948997 38.0 128.051102 203.0 130.066101 241.0 135.247604 23.0 139.113403 95.0 144.943893 91.0 158.044403 36.0 158.061005 999.0 172.938904 41.0 183.103104 66.0 200.986801 107.0 201.066498 125.0 201.112701 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326297 PEPMASS=321.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 175.9981 Da; putative annotation: N/A; putative formula: C4H5N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326297 SCANS=4758 74.023903 91.0 74.0242 106.0 74.024498 75.0 78.958397 68.0 78.958801 65.0 84.044197 68.0 84.044502 145.0 84.044899 227.0 84.045303 232.0 84.045601 151.0 84.045998 74.0 98.0242 63.0 98.024597 72.0 101.071602 102.0 101.072098 113.0 101.072601 77.0 107.024902 79.0 107.025398 72.0 107.050102 73.0 107.050598 67.0 109.040199 109.0 109.040703 151.0 109.041199 127.0 109.041801 76.0 125.034798 103.0 125.0354 154.0 125.036102 143.0 125.036697 89.0 127.049103 107.0 127.049797 356.0 127.050499 680.0 127.051201 999.0 127.051903 915.0 127.052498 568.0 127.0532 248.0 127.053902 67.0 128.033401 65.0 128.033997 195.0 128.034698 333.0 128.0354 431.0 128.036102 335.0 128.036804 195.0 128.037506 64.0 145.059601 164.0 145.060394 448.0 145.061203 753.0 145.061996 928.0 145.062897 690.0 145.063705 390.0 145.064499 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326298 PEPMASS=437.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 219.1029 Da; putative annotation: N/A; putative formula: C9H18NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8504:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326298 SCANS=4759 116.049301 77.0 142.065308 23.0 144.079407 66.0 156.079407 44.0 157.056595 40.0 218.082596 999.0 218.412598 14.0 243.035004 22.0 349.213806 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326299 PEPMASS=494.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 197.0403 Da; putative annotation: N/A; putative formula: C12H8NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_42_NEG_fotoquimica_escuro_MB3_30minTPP:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326299 SCANS=4760 59.012901 21.0 61.986698 16.0 78.957199 27.0 92.928001 12.0 140.008301 34.0 155.106506 133.0 171.104996 143.0 196.035797 54.0 214.056198 44.0 261.223297 55.0 279.230408 638.0 295.21701 37.0 295.236298 24.0 297.242004 999.0 336.917206 26.0 394.846008 17.0 406.805786 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326300 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 200.0274 Da; putative annotation: N/A; putative formula: C8H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_159:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326300 SCANS=4761 50.089199 694.0 50.091702 381.0 50.119301 186.0 52.1045 195.0 54.270302 186.0 59.014099 999.0 71.011398 443.0 71.015198 434.0 80.007698 224.0 89.022202 525.0 101.026802 280.0 113.024597 389.0 119.034302 457.0 173.612595 225.0 174.688995 217.0 179.054794 261.0 265.662811 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326301 PEPMASS=293.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Methyladenine (delta mass: 145.0356 Da; putative annotation: N/A; putative formula: C9H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326301 SCANS=4762 87.053497 16.0 89.023201 160.0 100.004997 343.0 100.042099 26.0 106.027298 85.0 117.021103 28.0 130.085999 30.0 131.073898 20.0 132.031693 130.0 133.040894 649.0 144.029297 105.0 146.042007 68.0 147.592407 64.0 148.061203 999.0 205.070099 37.0 221.066696 272.0 235.108505 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326302 PEPMASS=379.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 38.3311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326302 SCANS=4763 59.0116 24.0 59.013302 23.0 66.177498 18.0 66.179497 14.0 71.011299 11.0 71.013298 16.0 89.021004 22.0 89.0242 50.0 101.024101 16.0 113.024597 17.0 119.034897 34.0 123.045097 13.0 143.035004 20.0 161.044907 24.0 179.055801 191.0 199.018494 27.0 215.032898 11.0 217.029999 209.0 255.233994 15.0 341.10849 999.0 342.111603 34.0 343.11319 92.0 379.081512 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326303 PEPMASS=487.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.0154 Da; putative annotation: N/A; putative formula: C12H13N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326303 SCANS=4764 71.014397 43.0 72.993797 23.0 85.030296 402.0 86.0336 92.0 89.0252 23.0 95.014801 143.0 96.017998 36.0 99.009598 11.0 101.025497 36.0 103.004799 46.0 113.025497 999.0 114.028801 344.0 115.0047 18.0 131.036301 56.0 132.039703 16.0 133.015701 29.0 157.015793 14.0 175.026596 259.0 176.030106 102.0 193.037399 185.0 194.040894 88.0 230.040497 19.0 231.044098 25.0 266.017609 121.0 267.020996 198.0 293.000885 12.0 310.008209 33.0 311.0112 68.0 487.045593 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326304 PEPMASS=405.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 173.9655 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_18_EMR_04_34_NG_Hilic_neg-EMR_04_34_NG:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326304 SCANS=4765 74.0242 12.0 116.070602 20.0 130.086502 44.0 143.118103 66.0 169.099396 23.0 169.1362 18.0 187.109299 491.0 213.087402 40.0 231.099792 20.0 231.135895 999.0 309.173096 20.0 405.189606 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326305 PEPMASS=190.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.9882 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326305 SCANS=4766 87.925903 11.0 92.051201 16.0 102.949799 49.0 103.921501 15.0 116.051903 13.0 118.067299 22.0 131.037994 999.0 132.041199 41.0 134.0616 21.0 144.044601 15.0 145.053101 31.0 146.060898 462.0 146.938293 20.0 147.064301 19.0 160.039398 10.0 190.047806 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326306 PEPMASS=579.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 271.9494 Da; putative annotation: N/A; putative formula: C6H10O4P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326306 SCANS=4767 51.968102 32.0 52.817001 30.0 57.0341 163.0 59.449902 30.0 64.027802 31.0 64.287498 28.0 68.631599 34.0 70.9011 33.0 74.771103 26.0 78.845703 30.0 82.155098 31.0 86.086601 31.0 87.188499 33.0 99.255798 29.0 103.916702 27.0 104.006203 30.0 112.985298 30.0 116.127899 33.0 120.370796 32.0 122.059303 30.0 135.688507 30.0 161.024307 999.0 161.275406 35.0 174.675797 38.0 175.4664 30.0 183.468796 31.0 209.245407 120.0 224.039398 36.0 250.063507 592.0 297.823608 30.0 307.097595 455.0 318.720093 28.0 353.86911 31.0 357.049011 31.0 374.463715 29.0 400.313812 32.0 428.561096 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326307 PEPMASS=449.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CP-612372 (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:4284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326307 SCANS=4768 58.620499 22.0 59.809799 24.0 63.4305 24.0 70.947304 29.0 76.308098 25.0 80.468903 24.0 88.916702 24.0 94.0298 39.0 95.244797 28.0 113.014198 26.0 113.781403 24.0 118.150299 27.0 120.787903 25.0 122.024803 34.0 133.028107 125.0 135.020203 81.0 138.019608 112.0 140.794296 27.0 142.440598 26.0 157.959595 24.0 174.721207 27.0 197.322906 30.0 207.7341 128.0 223.574295 31.0 223.765198 23.0 231.453094 31.0 237.041397 27.0 240.041901 50.0 240.587097 28.0 241.048996 63.0 282.124603 999.0 295.204315 25.0 301.046906 28.0 342.12439 76.0 367.119385 93.0 368.127502 35.0 369.100189 41.0 384.729309 25.0 385.130188 423.0 389.146301 39.0 403.142303 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326308 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 332.163 Da; putative annotation: N/A; putative formula: C20H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:3013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326308 SCANS=4769 59.0126 999.0 60.2668 100.0 71.012497 628.0 72.991798 133.0 84.330002 90.0 85.028198 95.0 89.0233 442.0 95.099297 111.0 113.023399 120.0 135.540695 90.0 161.401901 96.0 188.123398 96.0 243.176193 108.0 259.17099 416.0 276.589386 112.0 287.165588 465.0 331.15509 288.0 481.207886 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326309 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326309 SCANS=4770 56.5686 65.0 57.033298 103.0 59.012402 337.0 62.9147 63.0 69.355904 64.0 71.012398 347.0 72.991699 191.0 75.007103 173.0 85.028099 984.0 86.785202 73.0 87.007301 424.0 89.023003 136.0 95.012299 158.0 95.555099 61.0 99.007301 134.0 113.023003 999.0 115.527702 66.0 133.012604 89.0 159.029099 228.0 165.127808 273.0 175.023407 116.0 183.137695 540.0 204.042206 362.0 205.049896 404.0 227.128204 336.0 227.165802 118.0 259.022491 99.0 403.064789 143.0 403.159088 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326310 PEPMASS=391.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 212.069 Da; putative annotation: N/A; putative formula: C11H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326310 SCANS=4771 52.740601 47.0 57.033401 62.0 58.6576 52.0 59.0126 999.0 59.112499 49.0 63.1842 54.0 63.2999 54.0 70.077599 121.0 70.081596 145.0 71.012604 671.0 72.991898 110.0 75.9814 54.0 77.684196 53.0 78.4487 45.0 80.441399 53.0 81.103401 56.0 85.028198 175.0 87.0075 56.0 89.023201 355.0 95.012604 85.0 99.0075 79.0 101.023201 232.0 109.064301 63.0 111.0075 75.0 113.023102 246.0 119.0336 133.0 123.080299 321.0 137.023407 67.0 153.054901 68.0 162.892197 75.0 179.055603 140.0 211.060898 218.0 226.846802 52.0 340.877594 51.0 390.380005 57.0 391.077209 67.0 391.121399 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326311 PEPMASS=708.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 402.1319 Da; putative annotation: N/A; putative formula: C14H30N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326311 SCANS=4772 74.026299 30.0 128.034195 192.0 135.052597 41.0 141.063797 31.0 143.047699 166.0 145.061493 16.0 160.009399 72.0 167.044907 90.0 177.033905 122.0 179.049896 93.0 185.057098 36.0 210.0802 76.0 210.093307 25.0 210.099503 38.0 242.076294 14.0 254.079895 236.0 255.070602 56.0 272.086914 315.0 272.105896 14.0 288.064697 207.0 306.077393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326312 PEPMASS=354.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.0628 Da; putative annotation: N/A; putative formula: C4H10N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326312 SCANS=4773 50.397202 45.0 53.325298 50.0 54.913601 52.0 55.505001 51.0 59.012501 748.0 61.121201 50.0 65.3414 55.0 65.426804 59.0 71.012398 335.0 73.111298 58.0 75.102898 52.0 75.1073 52.0 75.138603 58.0 76.048698 65.0 82.028297 105.0 82.603203 56.0 85.028198 84.0 85.793198 61.0 89.022903 761.0 91.799896 73.0 96.080498 54.0 101.022797 257.0 113.023102 271.0 114.054703 179.0 119.0336 235.0 123.044098 90.0 124.047302 82.0 128.033997 999.0 135.044098 72.0 136.046997 76.0 147.389008 61.0 150.040207 88.0 153.054504 317.0 154.058197 325.0 178.072601 170.0 179.033401 131.0 180.036804 88.0 191.055405 419.0 192.058807 358.0 239.066193 198.0 300.544006 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326313 PEPMASS=387.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 194.0427 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326313 SCANS=4774 59.013302 277.0 71.013496 70.0 72.992798 17.0 85.029198 11.0 89.0242 62.0 103.0037 999.0 193.0354 935.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326314 PEPMASS=403.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.1369 Da; putative annotation: N/A; putative formula: C13H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_24NEG:scan:5186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326314 SCANS=4775 51.287601 13.0 54.243301 13.0 60.425301 15.0 63.0947 11.0 69.735703 13.0 71.013603 41.0 72.992996 33.0 73.029404 22.0 78.670403 13.0 85.029602 343.0 88.184998 12.0 89.024498 14.0 89.418999 13.0 95.014 125.0 100.460503 13.0 101.024498 18.0 104.344002 13.0 113.024597 999.0 131.035004 41.0 133.014099 20.0 137.097397 19.0 147.760605 12.0 157.014099 16.0 165.128799 123.0 172.294601 15.0 173.473801 27.0 175.025208 341.0 183.139297 26.0 227.117996 21.0 227.129593 277.0 254.678299 15.0 291.801514 13.0 403.112091 17.0 403.159393 73.0 403.198608 110.0 403.234589 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326315 PEPMASS=850.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 671.5618 Da; putative annotation: N/A; putative formula: C39H78NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:5829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326315 SCANS=4776 50.511799 106.0 59.013802 601.0 71.014 477.0 78.959198 125.0 89.024399 793.0 90.998299 95.0 101.0242 491.0 113.024597 254.0 119.035202 431.0 122.680801 109.0 125.383698 101.0 143.035507 152.0 152.995895 268.0 179.0569 217.0 245.323898 107.0 253.217896 743.0 309.315186 223.0 355.322388 163.0 410.363586 999.0 536.164978 118.0 579.540527 137.0 626.317871 118.0 652.583191 119.0 814.641724 915.0 850.572083 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326316 PEPMASS=895.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 715.9827 Da; putative annotation: N/A; putative formula: C20H23N4O15P3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D2_swab_blank_170406192848:scan:4261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326316 SCANS=4777 50.3578 36.0 51.5518 43.0 54.6973 38.0 59.013199 999.0 61.987499 112.0 64.962898 47.0 65.708801 40.0 65.712303 45.0 65.817001 41.0 68.994904 75.0 71.0131 799.0 83.013496 49.0 85.028801 73.0 89.0242 926.0 90.492996 43.0 90.999702 205.0 97.862503 42.0 100.9608 315.0 101.0242 647.0 112.985901 174.0 113.024399 364.0 118.873596 45.0 119.034599 359.0 127.000603 51.0 131.035095 52.0 143.035095 72.0 179.055405 222.0 196.072098 48.0 204.334793 52.0 216.566101 58.0 220.119003 48.0 281.938995 360.0 300.866394 48.0 315.943695 175.0 337.349609 350.0 338.349915 55.0 339.325714 51.0 343.369385 55.0 383.350189 85.0 438.400391 547.0 439.401886 157.0 459.786102 53.0 543.963379 52.0 783.13147 55.0 805.987671 191.0 806.987 98.0 858.660278 80.0 859.663574 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326317 PEPMASS=221.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxycinnamic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep2:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326317 SCANS=4778 115.055298 43.0 117.034599 14.0 131.050201 22.0 133.065903 24.0 145.029495 47.0 162.032196 23.0 177.055603 999.0 177.091904 15.0 178.059006 10.0 202.078796 23.0 221.045502 63.0 221.0811 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326318 PEPMASS=372.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorthalidone (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_77NEG:scan:4643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326318 SCANS=4779 75.008904 13.0 77.965797 11.0 79.9814 62.0 85.0299 69.0 95.014099 24.0 99.009003 19.0 113.024902 138.0 126.012001 24.0 146.025406 438.0 153.092896 62.0 153.997406 18.0 169.417999 10.0 173.475906 21.0 174.957001 23.0 175.025604 24.0 189.974503 396.0 193.036301 14.0 197.082901 36.0 235.052704 12.0 256.018585 17.0 283.019714 43.0 304.915009 19.0 318.997009 95.0 337.007599 999.0 372.983398 19.0 373.116302 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326319 PEPMASS=408.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Pro-Ile (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089765:B4:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326319 SCANS=4780 53.242802 15.0 58.2733 15.0 70.485298 18.0 116.071602 21.0 116.261299 17.0 129.103104 31.0 130.087296 410.0 144.996307 19.0 155.119293 38.0 158.4319 20.0 161.386307 18.0 164.927505 49.0 169.134796 25.0 181.134506 44.0 183.150299 429.0 184.152802 20.0 185.072403 26.0 195.113602 21.0 201.750107 18.0 203.412598 22.0 209.129303 109.0 211.144501 22.0 213.124802 182.0 225.159302 23.0 227.140594 183.0 296.236786 111.0 335.083893 32.0 340.225006 999.0 341.2258 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326320 PEPMASS=623.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 330.2404 Da; putative annotation: N/A; putative formula: C18H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088216:01003-099-2:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326320 SCANS=4781 59.012199 13.0 60.044701 48.0 113.095703 35.0 120.095001 11.0 125.095596 25.0 137.095703 47.0 139.075394 17.0 153.127701 52.0 163.112396 15.0 167.106293 11.0 180.469894 10.0 185.117401 61.0 195.139008 14.0 197.116501 35.0 249.222702 59.0 275.201599 21.0 293.212097 999.0 311.168304 86.0 398.982208 12.0 463.568604 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326321 PEPMASS=637.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.3765 Da; putative annotation: N/A; putative formula: C30H50O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097061_n:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326321 SCANS=4782 54.270401 103.0 59.012299 776.0 64.574097 97.0 71.012398 551.0 72.7836 128.0 72.991402 144.0 78.504601 107.0 89.022903 999.0 101.022903 480.0 112.984497 224.0 113.023003 401.0 119.033203 295.0 122.397202 127.0 143.034195 170.0 171.1017 482.0 176.239899 129.0 179.055603 206.0 229.890594 125.0 255.233505 389.0 297.244507 224.0 329.520111 139.0 547.468323 137.0 557.972778 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326322 PEPMASS=613.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 416.1309 Da; putative annotation: N/A; putative formula: C12H25N4O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326322 SCANS=4783 52.876701 14.0 54.391102 13.0 59.012299 68.0 60.6903 15.0 62.879101 15.0 63.945702 16.0 71.012199 43.0 85.028198 22.0 89.022903 52.0 101.022598 25.0 108.019897 18.0 109.028099 20.0 113.023201 30.0 121.028198 28.0 123.007698 21.0 123.043602 104.0 125.023201 47.0 137.023804 20.0 138.031097 77.0 139.039001 68.0 152.010193 37.0 153.054398 116.0 162.031906 18.0 165.054901 33.0 166.594193 19.0 166.997498 21.0 167.033905 744.0 175.409897 16.0 181.0504 42.0 182.021194 335.0 183.029007 168.0 195.065506 36.0 196.037598 79.0 197.0448 999.0 199.024796 20.0 211.060593 123.0 239.055603 21.0 257.067108 74.0 258.941315 19.0 300.401611 19.0 311.076111 22.0 327.071594 158.0 341.088989 41.0 399.888092 18.0 401.108398 83.0 415.784607 20.0 440.147003 19.0 473.196198 18.0 539.146484 49.0 613.180176 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326323 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326323 SCANS=4784 50.106899 50.0 53.9552 59.0 55.326599 60.0 59.047298 49.0 71.012299 99.0 72.105499 68.0 72.569901 65.0 73.028198 59.0 77.441002 66.0 89.0233 56.0 96.958801 69.0 101.023102 144.0 114.586403 61.0 119.405296 59.0 169.085999 131.0 299.166199 754.0 413.939911 65.0 439.275085 114.0 451.316498 70.0 461.217712 999.0 507.203613 116.0 507.280914 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326324 PEPMASS=553.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Dec-9-enyl-3-hydroxypentanedioic acid (delta mass: 268.1676 Da; putative annotation: 2-Dec-9-enyl-3-hydroxypentanedioic acid; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:4757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326324 SCANS=4785 87.007301 127.0 102.955498 11.0 181.158997 86.0 197.154099 99.0 223.169907 999.0 225.149094 13.0 285.170593 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326325 PEPMASS=759.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 388.1725 Da; putative annotation: (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid; putative formula: C18H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326325 SCANS=4786 57.0331 15.0 59.009399 17.0 59.012501 578.0 59.015598 14.0 71.012398 165.0 72.991699 52.0 73.027901 19.0 75.007301 161.0 83.012398 12.0 85.028 219.0 87.007401 56.0 89.023003 230.0 95.012497 48.0 99.007401 93.0 101.023102 122.0 103.002098 49.0 109.028 13.0 113.023003 386.0 115.002701 32.0 117.017899 56.0 119.0336 72.0 121.028099 999.0 121.037201 20.0 122.031502 26.0 129.018097 23.0 131.033707 19.0 157.012299 16.0 161.0448 11.0 163.111603 62.0 175.024902 18.0 193.034805 10.0 207.101807 138.0 231.049698 36.0 249.060898 239.0 249.084793 15.0 250.065994 17.0 353.087585 13.0 371.0979 315.0 372.101105 22.0 387.115204 14.0 387.165588 431.0 388.169312 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326326 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.1262 Da; putative annotation: Mussaenosidic acid; putative formula: C16H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326326 SCANS=4787 58.004501 14.0 59.012501 809.0 59.6884 54.0 69.033096 12.0 71.012497 420.0 71.370399 14.0 72.991699 23.0 73.028 16.0 83.012398 16.0 85.028099 82.0 87.007202 25.0 89.0177 17.0 89.023003 283.0 95.012398 26.0 101.023003 161.0 107.048798 219.0 113.022903 112.0 119.033302 125.0 131.033493 17.0 133.064102 23.0 143.033401 36.0 149.044495 13.0 151.074707 25.0 161.044296 61.0 179.054794 256.0 195.065308 20.0 331.139496 69.0 357.1185 24.0 375.129089 105.0 493.188293 17.0 537.182129 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326327 PEPMASS=377.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 198.0907 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326327 SCANS=4788 59.014099 472.0 71.014198 204.0 85.0299 32.0 89.024803 330.0 95.014397 11.0 101.024902 173.0 113.024902 114.0 119.035599 146.0 135.082306 52.0 149.046295 14.0 153.092804 727.0 161.046402 13.0 179.055695 17.0 179.073395 12.0 197.082794 999.0 333.047791 20.0 349.040405 24.0 377.037506 23.0 377.144287 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326328 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.1671 Da; putative annotation: N/A; putative formula: C14H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326328 SCANS=4789 50.622898 20.0 53.941898 19.0 59.013599 47.0 71.013702 83.0 72.992996 30.0 75.008698 102.0 84.741699 19.0 85.029404 183.0 87.008698 43.0 88.020401 20.0 88.643097 20.0 89.0242 34.0 95.013702 39.0 96.960197 29.0 99.008698 62.0 103.0037 72.0 113.024498 808.0 129.019104 40.0 129.959793 21.0 131.034103 32.0 154.996002 28.0 157.014603 36.0 166.871704 24.0 175.024796 249.0 187.134293 35.0 193.035202 111.0 209.155899 26.0 224.230606 23.0 255.068207 59.0 255.160294 594.0 255.600601 24.0 336.466095 22.0 363.165985 999.0 385.148407 44.0 431.189514 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326329 PEPMASS=699.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.3052 Da; putative annotation: N/A; putative formula: C30H40N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326329 SCANS=4790 59.0126 299.0 71.012604 896.0 73.028099 44.0 81.263496 18.0 85.028099 49.0 87.0075 41.0 89.023201 680.0 97.064499 60.0 101.0233 250.0 113.0233 222.0 115.141403 18.0 119.033897 309.0 122.226097 17.0 131.033707 46.0 143.024796 21.0 143.034195 141.0 149.044098 36.0 161.0448 310.0 179.055496 999.0 181.070908 28.0 283.169098 31.0 299.165314 274.0 301.181091 285.0 306.408691 20.0 322.215515 21.0 327.232788 57.0 341.212494 31.0 345.17041 25.0 345.243011 71.0 359.221405 64.0 381.243988 89.0 399.254395 117.0 417.263702 31.0 434.627808 20.0 609.326599 32.0 617.336792 29.0 635.340393 25.0 644.517822 20.0 653.354614 465.0 699.354309 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326330 PEPMASS=319.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326330 SCANS=4791 57.487202 13.0 58.004601 42.0 59.012501 508.0 67.9151 12.0 68.014198 41.0 68.017502 12.0 71.012497 544.0 72.991699 28.0 81.546997 10.0 85.028198 46.0 87.007301 15.0 89.023003 911.0 101.023102 83.0 113.023102 126.0 119.033798 32.0 129.261703 11.0 131.0336 182.0 149.044403 262.0 169.122406 999.0 170.567093 12.0 187.132904 32.0 195.693802 11.0 301.147705 16.0 309.68161 11.0 319.119598 23.0 319.177795 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326331 PEPMASS=1159.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringin CollisionEnergy:102040 (delta mass: 580.186 Da; putative annotation: N/A; putative formula: C34H24N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_GC9_01_3119:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326331 SCANS=4792 93.033997 16.0 105.018097 15.0 107.011497 17.0 119.0495 86.0 125.013298 27.0 145.027206 14.0 151.003601 588.0 151.073502 30.0 152.005096 41.0 165.018906 35.0 169.009903 13.0 177.017395 43.0 177.900299 22.0 188.018005 10.0 193.013 37.0 205.008896 20.0 217.020401 19.0 229.046005 14.0 236.908203 22.0 237.110397 29.0 238.945404 13.0 239.012604 13.0 239.090698 73.0 239.172104 23.0 240.090302 12.0 253.876694 17.0 271.060303 479.0 272.067596 29.0 295.071411 25.0 301.583099 12.0 313.064911 32.0 339.074188 44.0 373.093597 33.0 435.150696 11.0 459.109802 142.0 460.134613 37.0 579.064819 22.0 579.172913 999.0 580.178284 245.0 581.166687 16.0 583.616577 15.0 612.183899 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326332 PEPMASS=1103.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Malformin C (delta mass: 575.2371 Da; putative annotation: N/A; putative formula: C22H37N7O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_BE6_01_3272:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326332 SCANS=4793 109.041603 26.0 126.001297 29.0 140.070801 11.0 141.066803 152.0 143.027496 51.0 155.0802 20.0 167.082993 13.0 181.097595 22.0 210.0896 15.0 211.145203 33.0 234.093704 11.0 251.114502 14.0 253.133698 14.0 254.152893 14.0 306.218597 14.0 350.210388 12.0 367.235107 137.0 419.231201 12.0 451.2388 96.0 452.234589 27.0 460.256195 63.0 462.273499 96.0 494.243103 207.0 495.248901 47.0 528.231812 999.0 529.233276 174.0 530.231873 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326333 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E9_NEG:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326333 SCANS=4794 59.012501 783.0 69.205002 259.0 69.209297 285.0 71.012604 667.0 73.624496 67.0 75.007301 246.0 76.5233 70.0 78.047798 68.0 85.028198 121.0 89.023102 450.0 91.442497 73.0 92.695801 78.0 96.777298 135.0 113.023201 104.0 175.394897 69.0 221.065796 999.0 221.100998 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326334 PEPMASS=297.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3-Phenyllactic acid (delta mass: 132.0818 Da; putative annotation: N/A; putative formula: C5H13N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326334 SCANS=4795 61.987701 16.0 72.992699 92.0 74.001099 12.0 85.066002 60.0 101.040298 15.0 103.055199 292.0 119.049698 197.0 131.071106 159.0 147.044998 999.0 164.550003 10.0 165.055206 749.0 183.013901 16.0 297.159393 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326335 PEPMASS=563.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 236.0896 Da; putative annotation: N/A; putative formula: C9H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:9517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326335 SCANS=4796 52.017899 54.0 54.588402 52.0 56.575401 52.0 62.587299 55.0 66.443604 59.0 71.0131 65.0 71.432404 58.0 71.971001 58.0 79.220901 59.0 83.049896 224.0 83.468697 58.0 90.254898 59.0 95.469902 58.0 103.001602 80.0 109.029503 84.0 112.985802 143.0 116.9244 60.0 116.928703 184.0 121.029701 279.0 133.784103 72.0 147.045303 152.0 148.723404 64.0 163.741302 64.0 169.014801 97.0 171.631302 67.0 179.070999 80.0 205.086807 999.0 205.095795 85.0 206.090195 126.0 225.853607 69.0 273.702911 75.0 327.123993 718.0 328.128204 159.0 384.552185 73.0 555.682373 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326336 PEPMASS=540.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 62.9949 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:8270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326336 SCANS=4797 57.033901 12.0 59.013199 21.0 61.987701 323.0 71.013397 23.0 83.049797 177.0 84.053101 11.0 89.024101 37.0 91.9133 22.0 95.050003 15.0 109.029503 65.0 118.282898 12.0 121.029404 253.0 122.032799 23.0 147.045197 86.0 165.445694 11.0 169.014297 10.0 179.071396 87.0 180.075104 12.0 205.076996 22.0 205.086899 645.0 206.090393 102.0 287.198486 11.0 300.998901 17.0 327.107788 12.0 327.12381 999.0 328.126892 256.0 329.130402 16.0 428.57959 12.0 477.176208 120.0 478.180908 35.0 521.137512 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326337 PEPMASS=278.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_A1_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326337 SCANS=4798 138.016006 22.0 150.016205 113.0 164.031693 25.0 166.047607 113.0 168.026901 42.0 192.0271 64.0 210.037796 999.0 232.020294 35.0 278.025909 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326338 PEPMASS=322.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 93.9352 Da; putative annotation: N/A; putative formula: H-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326338 SCANS=4799 57.033199 118.0 59.013901 180.0 78.959099 631.0 85.025299 142.0 85.0289 36.0 89.026299 74.0 95.014397 114.0 96.9674 548.0 99.009499 156.0 103.000603 26.0 110.938004 624.0 111.016502 206.0 113.024902 496.0 117.018799 99.0 129.022202 59.0 138.978897 169.0 150.981003 96.0 175.025101 104.0 210.999405 455.0 280.029297 87.0 286.960205 133.0 286.976196 133.0 322.941711 141.0 322.953094 94.0 323.022003 999.0 323.044495 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326339 PEPMASS=322.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.9228 Da; putative annotation: N/A; putative formula: CH-2N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:4172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326339 SCANS=4800 57.0359 56.0 59.013802 71.0 85.030899 137.0 95.014397 90.0 96.969002 146.0 99.006699 74.0 110.940102 562.0 113.024902 763.0 115.004898 40.0 157.017807 302.0 175.022003 564.0 286.968506 999.0 322.940399 333.0 323.028412 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326340 PEPMASS=544.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Gly (delta mass: 342.1148 Da; putative annotation: N/A; putative formula: C9H14N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_11:scan:4823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326340 SCANS=4801 53.583199 10.0 64.156197 11.0 74.023102 246.0 79.958298 12.0 84.603104 11.0 87.054703 14.0 92.975601 10.0 99.054604 17.0 127.0495 19.0 140.081604 56.0 141.065094 71.0 154.858704 11.0 185.055298 39.0 202.082001 999.0 202.103806 24.0 392.106689 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326341 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0212 Da; putative annotation: N/A; putative formula: C8H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326341 SCANS=4802 59.013 86.0 71.012901 77.0 81.421303 25.0 85.028397 61.0 101.023499 114.0 108.0448 29.0 113.023697 54.0 116.070396 34.0 130.0867 25.0 131.034103 39.0 132.131104 26.0 148.611603 26.0 149.960907 26.0 163.060303 730.0 172.508698 25.0 179.070206 43.0 192.859604 28.0 221.622894 51.0 249.134094 999.0 251.175598 35.0 265.120392 40.0 295.130402 57.0 295.165802 195.0 295.227997 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326342 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326342 SCANS=4803 51.493801 91.0 54.385399 88.0 59.012798 999.0 61.987301 121.0 71.012802 318.0 85.028297 133.0 87.007698 283.0 89.023399 377.0 97.551498 84.0 101.023499 181.0 101.712097 103.0 111.007301 124.0 113.023201 229.0 115.038498 116.0 117.054497 144.0 128.947906 94.0 161.044601 155.0 163.061203 110.0 197.432404 108.0 235.518906 113.0 249.061798 131.0 249.096207 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326343 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 178.048 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326343 SCANS=4804 59.012798 907.0 71.0131 195.0 75.007698 334.0 83.400597 119.0 87.007698 436.0 89.0233 772.0 97.028603 146.0 101.023003 233.0 101.791702 138.0 105.018204 154.0 113.023804 412.0 119.033997 163.0 128.034393 194.0 129.018005 192.0 131.034393 130.0 143.034897 159.0 161.044296 309.0 174.076294 598.0 175.080093 287.0 177.039795 835.0 179.056595 241.0 221.066696 332.0 252.555695 153.0 309.962494 176.0 345.882202 126.0 383.116302 169.0 383.259888 163.0 519.158875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326344 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 154.0632 Da; putative annotation: N/A; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326344 SCANS=4805 57.033901 53.0 57.974998 59.0 59.013199 244.0 71.013298 147.0 72.992599 35.0 73.0289 27.0 74.0242 29.0 74.990402 34.0 75.008301 155.0 79.956802 36.0 80.964699 29.0 85.029099 658.0 87.008301 79.0 89.0243 53.0 95.013603 192.0 96.9599 132.0 99.008598 207.0 103.003601 75.0 106.980904 29.0 111.008904 29.0 113.024498 999.0 114.027802 33.0 114.056099 29.0 115.003799 69.0 115.051201 70.0 117.019501 104.0 124.007401 418.0 127.051399 42.0 128.0354 43.0 129.019394 75.0 135.045395 118.0 138.032394 44.0 139.040207 65.0 152.035599 36.0 153.019501 55.0 153.055801 467.0 165.066406 38.0 171.078094 28.0 175.024796 109.0 183.0298 52.0 197.043304 34.0 209.030899 24.0 209.057693 24.0 225.051697 72.0 253.046906 85.0 264.0914 68.0 285.061401 55.0 294.065491 735.0 312.120911 27.0 329.087402 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326345 PEPMASS=1588.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-((6-Deoxy-4-O-hexopyranosylhexopyranosyl)oxy)olean-12-ene-27,28-dioic acid (delta mass: 795.4678 Da; putative annotation: N/A; putative formula: C45H69N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8365:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326345 SCANS=4806 89.0242 10.0 95.014297 11.0 101.024902 47.0 113.025299 45.0 119.035202 45.0 161.045395 43.0 179.056702 12.0 210.934692 12.0 441.3396 127.0 442.342499 24.0 569.38269 94.0 570.377686 23.0 587.398804 410.0 588.400574 129.0 589.408325 12.0 749.450317 750.0 750.451416 251.0 751.463623 32.0 793.44043 999.0 794.441772 348.0 795.449585 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326346 PEPMASS=513.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-53_NEG:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326346 SCANS=4807 149.045303 18.0 191.056396 20.0 233.065994 101.0 293.089203 928.0 294.092102 102.0 329.062988 13.0 477.15741 999.0 478.165985 270.0 479.170105 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326347 PEPMASS=517.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 338.1149 Da; putative annotation: N/A; putative formula: C12H22N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:9134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326347 SCANS=4808 56.9296 111.0 57.399899 97.0 58.9062 128.0 59.013 990.0 71.0131 671.0 73.4925 130.0 89.023903 999.0 89.2929 136.0 89.3778 125.0 91.914001 308.0 101.024101 659.0 102.986099 130.0 112.985703 252.0 113.024399 350.0 113.462601 110.0 119.034897 472.0 123.0093 145.0 142.642303 139.0 169.014297 274.0 179.056198 249.0 180.754395 136.0 234.610596 132.0 235.890396 137.0 291.103088 396.0 301.033813 258.0 309.113312 240.0 471.166901 459.0 506.091492 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326348 PEPMASS=299.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 129.9352 Da; putative annotation: N/A; putative formula: C4H2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326348 SCANS=4809 52.765099 26.0 62.564301 26.0 65.136398 35.0 91.555496 29.0 93.034599 149.0 97.018501 31.0 117.116402 37.0 118.3871 28.0 121.029602 39.0 125.358597 31.0 128.039001 30.0 141.071198 47.0 153.070694 37.0 167.050598 37.0 169.065796 999.0 169.074203 49.0 196.052597 45.0 197.060593 328.0 208.993301 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326349 PEPMASS=570.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 212.2161 Da; putative annotation: N/A; putative formula: C14H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326349 SCANS=4810 57.034698 15.0 58.029999 82.0 59.014 148.0 61.988499 90.0 63.160801 12.0 67.071198 12.0 72.045601 45.0 72.949997 12.0 73.029701 10.0 84.0457 68.0 96.045799 23.0 100.040703 219.0 102.056297 373.0 103.034302 12.0 114.056297 392.0 139.113403 11.0 211.207199 29.0 223.207703 12.0 225.223099 82.0 253.217896 20.0 255.233597 161.0 261.746887 15.0 264.233612 11.0 264.269806 11.0 266.250885 13.0 267.233795 310.0 271.228607 13.0 280.265289 48.0 282.245514 15.0 292.265106 14.0 296.260895 16.0 308.259613 16.0 316.287506 13.0 322.276611 91.0 326.270996 87.0 340.286011 25.0 344.282013 18.0 358.297302 999.0 381.087891 13.0 406.02951 19.0 510.482086 44.0 524.469421 25.0 552.502991 30.0 570.51062 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326350 PEPMASS=584.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 226.1959 Da; putative annotation: N/A; putative formula: C13H27N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326350 SCANS=4811 58.029999 69.0 59.014 140.0 61.988499 78.0 70.029999 10.0 71.014099 10.0 72.045799 38.0 73.029701 21.0 84.0457 56.0 96.045898 15.0 100.040703 217.0 100.044502 16.0 102.056297 332.0 114.056396 371.0 223.207703 10.0 225.223099 63.0 239.238693 18.0 252.234695 14.0 253.218597 11.0 255.233704 152.0 263.238495 13.0 267.233795 328.0 280.265991 52.0 292.265503 19.0 322.276703 72.0 326.271088 68.0 330.20401 15.0 340.285889 21.0 358.297394 999.0 524.493225 35.0 538.485718 58.0 566.517517 20.0 570.450684 19.0 584.526794 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326351 PEPMASS=784.628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 605.5719 Da; putative annotation: N/A; putative formula: C35H71N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326351 SCANS=4812 59.012699 999.0 71.012802 563.0 72.992203 15.0 73.028397 14.0 78.957901 24.0 83.013 13.0 85.028503 33.0 87.007797 26.0 88.039398 16.0 89.023499 940.0 95.012901 22.0 101.023598 617.0 113.023697 268.0 119.034401 248.0 131.034698 35.0 143.0345 46.0 149.044998 24.0 152.995697 30.0 161.044907 27.0 168.042603 17.0 179.055695 25.0 239.238602 51.0 255.233398 29.0 278.247192 13.0 280.264313 121.0 281.24649 14.0 295.300598 90.0 308.258698 29.0 309.280304 24.0 310.28241 25.0 323.292786 21.0 341.305206 48.0 366.336914 95.0 576.568787 16.0 604.568726 255.0 622.579773 81.0 784.627075 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326352 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 356.1264 Da; putative annotation: N/A; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326352 SCANS=4813 55.873901 29.0 59.0126 999.0 59.470001 30.0 61.5924 34.0 69.134697 166.0 69.138901 112.0 71.012497 594.0 72.9916 33.0 79.868698 28.0 85.028297 85.0 87.007599 35.0 87.289299 30.0 89.023102 411.0 95.012199 57.0 96.776398 69.0 96.782402 58.0 99.879501 32.0 101.023102 318.0 108.020203 89.0 109.028 115.0 113.022903 172.0 119.033699 198.0 121.028397 47.0 136.015106 384.0 137.022797 106.0 138.030701 70.0 143.033707 46.0 147.043198 33.0 151.038803 201.0 152.010193 47.0 159.043503 81.0 165.054794 30.0 167.033707 38.0 178.064194 36.0 179.055099 70.0 187.037903 41.0 296.067291 33.0 311.088104 39.0 328.095215 64.0 329.138611 117.0 345.504395 33.0 355.118195 36.0 358.103699 77.0 373.129211 981.0 376.303406 30.0 393.699402 33.0 485.502899 45.0 520.190918 33.0 535.21167 405.0 535.280029 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326353 PEPMASS=821.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.1328 Da; putative annotation: N/A; putative formula: C32H24N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326353 SCANS=4814 57.034401 25.0 59.013802 238.0 67.407097 19.0 69.034798 18.0 70.535004 20.0 71.013901 341.0 72.993202 310.0 73.029602 72.0 74.530502 20.0 75.008904 304.0 83.013901 25.0 84.780602 20.0 85.029602 352.0 87.008904 104.0 89.024498 92.0 90.1987 20.0 95.014 85.0 99.008904 194.0 101.024498 78.0 103.003799 156.0 110.334503 22.0 112.220398 20.0 113.024597 837.0 115.003899 45.0 115.441597 22.0 117.019501 44.0 129.019608 37.0 129.076401 22.0 131.035095 91.0 133.014603 45.0 144.047104 22.0 157.014603 67.0 163.024704 21.0 175.025101 218.0 193.035706 516.0 235.046402 42.0 289.057404 52.0 304.142792 40.0 307.067688 23.0 351.057709 670.0 821.401123 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326354 PEPMASS=533.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside N (delta mass: 56.0268 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326354 SCANS=4815 50.132599 28.0 54.539501 30.0 57.033001 107.0 59.0098 51.0 59.012402 810.0 71.012398 796.0 72.991302 37.0 73.028198 245.0 73.031502 38.0 73.617699 30.0 74.694504 32.0 75.007301 32.0 82.148399 40.0 83.012299 70.0 85.028 258.0 87.007103 73.0 89.017899 60.0 89.023102 829.0 95.012604 49.0 96.720703 34.0 99.007896 54.0 99.043602 54.0 101.023003 999.0 113.023102 631.0 119.033501 379.0 125.023102 99.0 131.034103 48.0 136.304398 37.0 143.033707 130.0 143.876907 36.0 149.044907 47.0 159.028503 38.0 161.0448 357.0 179.054993 247.0 219.027496 38.0 221.066803 82.0 226.457993 41.0 336.0625 39.0 371.207214 175.0 533.263916 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326355 PEPMASS=503.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.2283 Da; putative annotation: N/A; putative formula: C23H32O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:13897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326355 SCANS=4816 41.003502 50.0 59.013901 803.0 61.755402 38.0 71.013901 390.0 73.0299 91.0 85.029701 73.0 87.0093 115.0 89.024399 846.0 95.014603 45.0 99.009399 35.0 101.024597 416.0 113.024597 265.0 119.035797 164.0 130.062805 52.0 133.7061 42.0 143.0354 109.0 145.098694 130.0 161.044998 218.0 179.056396 999.0 221.066803 646.0 281.087402 54.0 323.098999 77.0 325.501587 39.0 341.107391 80.0 415.231415 49.0 459.257385 141.0 503.162994 759.0 503.287415 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326356 PEPMASS=445.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Thr (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:4415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326356 SCANS=4817 54.8335 19.0 59.012901 18.0 61.987202 254.0 62.4725 23.0 64.6912 19.0 68.994698 24.0 70.2258 19.0 72.537598 18.0 74.023697 120.0 85.039597 140.0 86.567398 25.0 101.175797 17.0 111.019402 44.0 112.984901 56.0 130.061401 25.0 160.075806 28.0 164.070908 22.0 169.147293 21.0 175.086899 46.0 203.081497 45.0 221.067307 39.0 221.0923 999.0 221.148697 22.0 222.095901 55.0 234.029099 22.0 265.08609 38.0 265.118896 954.0 266.122314 64.0 273.454407 20.0 299.210999 22.0 338.113098 20.0 348.757111 20.0 377.141113 22.0 396.335388 21.0 400.219391 60.0 444.246796 61.0 445.218506 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326357 PEPMASS=563.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 222.0755 Da; putative annotation: N/A; putative formula: C9H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326357 SCANS=4818 54.089298 127.0 59.013802 460.0 71.013901 420.0 83.479103 131.0 89.024498 999.0 96.970703 160.0 99.404503 161.0 101.024597 551.0 101.344597 130.0 112.986 234.0 113.024696 178.0 119.0354 227.0 139.551895 145.0 166.082397 167.0 179.056198 311.0 179.6353 148.0 187.483002 146.0 219.346802 321.0 221.0672 241.0 246.515396 180.0 311.377289 179.0 328.431488 164.0 351.401703 144.0 431.595093 147.0 486.859985 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326358 PEPMASS=502.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 323.8495 Da; putative annotation: N/A; putative formula: C4H8N2O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326358 SCANS=4819 59.013802 539.0 71.013901 499.0 72.993103 12.0 73.029602 44.0 83.014 10.0 85.029602 39.0 87.008904 197.0 89.024597 999.0 95.014 25.0 101.024498 522.0 112.985802 78.0 113.024597 291.0 115.040199 10.0 119.035103 189.0 125.024696 32.0 131.035202 64.0 141.019897 16.0 143.035202 131.0 149.045898 37.0 161.045898 183.0 162.968399 18.0 179.056503 884.0 221.067093 489.0 281.087402 16.0 323.098602 35.0 341.110291 40.0 503.162201 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326359 PEPMASS=401.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 172.0117 Da; putative annotation: N/A; putative formula: C5H4N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326359 SCANS=4820 78.960403 59.0 96.972504 88.0 138.978806 105.0 171.0047 116.0 210.995895 161.0 211.007004 97.0 229.012299 999.0 231.015106 34.0 303.077911 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326360 PEPMASS=299.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 111.9844 Da; putative annotation: N/A; putative formula: C2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084313:Blank_2:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326360 SCANS=4821 78.958603 39.0 85.946198 23.0 94.925003 79.0 94.980797 97.0 96.922096 31.0 99.925797 188.0 100.926201 22.0 100.933403 70.0 104.954002 44.0 112.985603 82.0 115.920898 161.0 116.921204 20.0 116.928703 226.0 117.929199 16.0 120.939697 40.0 126.882103 14.0 129.936401 39.0 136.894897 48.0 136.932693 24.0 141.936493 25.0 143.951996 130.0 144.923599 68.0 151.0177 14.0 157.931396 64.0 162.968704 18.0 164.838806 26.0 164.927399 184.0 170.988007 19.0 173.003403 14.0 174.957596 19.0 175.001297 18.0 175.941605 269.0 175.9552 14.0 176.942307 18.0 176.997406 24.0 186.936798 115.0 187.942001 999.0 188.942795 136.0 194.987701 18.0 197.002701 101.0 198.981903 16.0 216.989502 19.0 231.9319 285.0 232.932999 76.0 240.991104 15.0 245.886993 56.0 260.978394 21.0 263.852692 88.0 265.848511 51.0 280.982788 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326361 PEPMASS=741.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of jaceidin (delta mass: 382.0584 Da; putative annotation: N/A; putative formula: C14H14N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3201:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326361 SCANS=4822 142.540802 52.0 180.005402 66.0 187.416901 29.0 226.024506 40.0 270.003906 48.0 285.042297 54.0 286.009613 95.0 301.030212 44.0 314.000702 40.0 329.028015 547.0 344.053894 999.0 359.077789 990.0 360.085602 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326362 PEPMASS=663.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid (delta mass: 332.0554 Da; putative annotation: N/A; putative formula: C17H18OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_RG7_01_3010:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326362 SCANS=4823 119.012199 16.0 149.021301 15.0 163.002106 470.0 167.033798 694.0 193.015396 127.0 211.047195 13.0 241.050095 16.0 243.064301 35.0 269.0466 185.0 287.055695 999.0 288.055298 12.0 313.033112 34.0 331.045013 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326363 PEPMASS=517.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 342.1056 Da; putative annotation: N/A; putative formula: C16H23O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326363 SCANS=4824 51.255699 13.0 55.325298 16.0 55.449902 14.0 58.986099 14.0 59.0135 68.0 66.292603 21.0 69.232101 16.0 71.013702 75.0 72.992798 49.0 73.627403 20.0 75.008499 36.0 85.029503 139.0 87.042 16.0 95.013702 73.0 99.008598 37.0 103.003899 79.0 104.538902 20.0 112.985298 139.0 113.016403 42.0 113.024399 999.0 116.699203 19.0 117.019203 31.0 127.001999 24.0 129.3237 17.0 131.035004 39.0 133.014404 62.0 153.016998 31.0 154.996002 165.0 157.014404 40.0 159.117905 250.0 175.024597 592.0 178.993393 25.0 192.974396 30.0 193.035294 836.0 205.007095 19.0 205.123398 345.0 215.017303 236.0 221.030197 27.0 243.012604 58.0 273.110809 556.0 287.127289 30.0 328.983307 22.0 341.615997 21.0 381.155701 257.0 403.136414 161.0 419.035706 21.0 449.142914 244.0 481.2995 34.0 486.512604 20.0 517.280579 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326364 PEPMASS=571.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 396.1687 Da; putative annotation: N/A; putative formula: C15H32N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326364 SCANS=4825 59.013599 55.0 71.013603 61.0 72.992996 42.0 75.008598 20.0 85.029404 173.0 89.0242 23.0 95.013802 61.0 99.008598 33.0 103.003502 48.0 113.024399 776.0 113.032799 19.0 116.885902 10.0 117.019402 20.0 129.019302 23.0 131.0345 11.0 133.014404 22.0 143.224106 11.0 157.014206 15.0 163.076706 28.0 175.024597 246.0 178.087906 19.0 189.102905 25.0 193.035294 16.0 195.193695 11.0 212.002197 13.0 241.023499 11.0 243.444901 10.0 279.186493 57.0 289.171692 43.0 307.182098 33.0 323.177094 98.0 333.162201 30.0 337.158813 28.0 342.862213 12.0 351.171204 272.0 377.149811 17.0 395.123688 19.0 395.161102 999.0 395.214203 22.0 430.857697 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326365 PEPMASS=252.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to L-Tyrosine from NIST14 (delta mass: 71.986 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326365 SCANS=4826 93.034401 237.0 94.028702 165.0 95.030602 111.0 106.044296 78.0 107.048103 39.0 108.022797 39.0 108.044098 20.0 119.051697 350.0 120.048203 62.0 122.0271 42.0 132.046295 22.0 136.085098 44.0 163.041702 999.0 180.064697 887.0 208.093002 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326366 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 74.0847 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326366 SCANS=4827 79.9589 86.0 91.023804 122.0 96.961601 440.0 97.026901 220.0 107.012802 66.0 108.022903 563.0 109.029503 999.0 111.018997 101.0 112.085197 304.0 113.036003 373.0 114.057404 867.0 121.067101 316.0 122.035301 106.0 124.017097 107.0 126.043503 107.0 137.022507 859.0 137.037003 112.0 138.025406 112.0 138.032593 150.0 138.042496 75.0 140.073196 340.0 150.034195 195.0 153.0177 907.0 155.113205 119.0 156.100006 80.0 165.089401 41.0 166.031906 247.0 212.036194 209.0 227.044098 96.0 227.057693 649.0 227.074905 48.0 227.140305 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326367 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid (delta mass: 91.0557 Da; putative annotation: N/A; putative formula: C5H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS20:N164_Phenyllactic_acid_fia_neg:scan:14 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326367 SCANS=4828 147.044907 17.0 190.055405 25.0 191.051605 274.0 247.053299 84.0 248.049301 999.0 295.114288 15.0 321.837494 11.0 339.10379 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326368 PEPMASS=623.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 444.2884 Da; putative annotation: N/A; putative formula: C28H44S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326368 SCANS=4829 57.033699 171.0 59.012798 767.0 68.994797 84.0 69.0336 75.0 71.012901 347.0 72.992203 112.0 73.028503 159.0 83.0494 92.0 85.028603 198.0 87.008003 163.0 87.044296 96.0 89.023399 393.0 93.033699 60.0 95.049301 70.0 97.028297 68.0 97.064697 72.0 99.007896 301.0 99.044296 114.0 101.023399 292.0 109.028603 62.0 111.008202 63.0 112.984497 129.0 113.023399 222.0 123.043999 66.0 123.080704 64.0 125.060204 62.0 141.018097 173.0 161.022705 63.0 163.0392 74.0 167.033798 86.0 205.123901 81.0 224.402496 97.0 273.149414 71.0 275.165405 125.0 281.566193 64.0 289.145294 161.0 291.1604 999.0 292.16391 92.0 307.155396 132.0 331.192993 78.0 332.251007 60.0 333.207306 228.0 347.187714 72.0 381.281586 83.0 399.290894 177.0 443.281006 319.0 444.282806 141.0 463.307709 164.0 464.31369 60.0 623.348877 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326369 PEPMASS=417.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 244.0697 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326369 SCANS=4830 73.028702 122.0 82.029404 18.0 83.049599 35.0 85.006699 17.0 85.0289 20.0 93.033798 274.0 99.007896 65.0 99.044197 43.0 101.666603 18.0 110.023903 150.0 111.018898 36.0 111.044296 170.0 113.057404 14.0 129.018097 21.0 137.023499 132.0 143.033905 39.0 152.034103 35.0 155.034103 104.0 173.028107 36.0 173.044403 999.0 173.532501 207.0 173.551697 218.0 174.047806 58.0 191.055405 45.0 200.055206 95.0 207.051102 16.0 234.526306 14.0 243.061096 569.0 244.065308 39.0 284.466888 18.0 327.066193 16.0 342.403015 17.0 417.110901 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326370 PEPMASS=275.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 82.0011 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326370 SCANS=4831 59.012402 262.0 71.012299 83.0 72.9916 255.0 73.028 61.0 78.957497 688.0 78.971397 12.0 85.027901 83.0 89.022797 97.0 94.9235 12.0 95.0121 19.0 96.958603 30.0 96.968002 261.0 98.972397 13.0 99.007004 15.0 101.022797 75.0 103.001999 132.0 113.022697 310.0 116.970703 286.0 129.017502 26.0 131.033203 119.0 133.012497 40.0 136.915802 54.0 140.009995 82.0 154.926498 228.0 157.012497 27.0 163.0233 23.0 175.022995 44.0 176.908997 723.0 177.039001 13.0 192.882996 125.0 192.988297 91.0 193.033493 999.0 194.037292 26.0 198.916199 10.0 200.953094 135.0 256.873199 20.0 260.891113 19.0 274.827911 23.0 274.884094 36.0 274.968292 10.0 274.987 16.0 275.010498 30.0 275.039795 18.0 275.068787 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326371 PEPMASS=647.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 306.2204 Da; putative annotation: N/A; putative formula: C20H26N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326371 SCANS=4832 59.013802 521.0 61.9884 982.0 70.342499 166.0 70.345901 99.0 71.013802 448.0 73.029503 143.0 83.013802 107.0 85.029503 210.0 87.008698 593.0 89.024498 472.0 89.029198 86.0 101.0243 262.0 113.024399 309.0 119.034401 104.0 128.606201 74.0 143.036499 73.0 161.045807 177.0 179.0569 118.0 277.216797 999.0 278.221497 172.0 291.233307 215.0 316.863312 83.0 319.229492 122.0 323.099487 321.0 341.108612 783.0 342.11499 99.0 532.693176 80.0 577.631287 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326372 PEPMASS=735.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cnidioside A (delta mass: 368.1116 Da; putative annotation: N/A; putative formula: C18H24O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:6047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326372 SCANS=4833 71.013603 31.0 105.070999 39.0 133.066101 16.0 151.076599 67.0 159.044907 34.0 161.048492 10.0 161.060593 863.0 162.063797 85.0 187.0401 131.0 188.043304 11.0 205.0504 999.0 206.054001 79.0 350.7547 11.0 367.10321 479.0 367.150085 15.0 368.106415 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326373 PEPMASS=764.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 589.2987 Da; putative annotation: N/A; putative formula: C35H39N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:5561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326373 SCANS=4834 71.014297 72.0 72.993599 26.0 85.030098 351.0 86.033401 44.0 87.0093 13.0 89.025002 14.0 95.014503 149.0 96.017799 24.0 101.025101 19.0 103.004303 12.0 113.0252 999.0 114.028603 149.0 115.004601 40.0 131.035797 35.0 133.015198 67.0 157.015305 13.0 161.134903 21.0 175.026199 396.0 176.029602 82.0 193.036896 24.0 205.125 20.0 206.128098 12.0 381.158813 325.0 382.162292 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326374 PEPMASS=767.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 592.3276 Da; putative annotation: N/A; putative formula: C42H44N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326374 SCANS=4835 71.014099 28.0 72.993401 17.0 85.029999 345.0 95.014503 150.0 103.004204 14.0 113.0252 999.0 115.004204 14.0 120.082703 74.0 124.077698 124.0 131.035797 35.0 133.015305 28.0 134.098404 15.0 166.088394 12.0 175.026093 363.0 193.037003 12.0 243.151901 16.0 245.168106 25.0 253.173004 32.0 255.153305 14.0 255.188904 11.0 257.168091 158.0 287.143188 11.0 289.158112 66.0 378.258698 25.0 422.248901 36.0 466.238586 44.0 591.32373 136.0 767.356873 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326375 PEPMASS=353.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrooroxylin (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326375 SCANS=4836 109.999397 33.0 137.994705 39.0 148.955597 106.0 165.9897 115.0 178.997299 10.0 216.943802 43.0 242.057602 12.0 270.053192 619.0 285.076691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326376 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 288.23 Da; putative annotation: N/A; putative formula: C16H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326376 SCANS=4837 51.4739 48.0 55.017502 38.0 56.2654 39.0 57.033199 118.0 59.0126 224.0 71.012398 368.0 72.9916 168.0 75.007301 760.0 75.4925 43.0 78.752403 43.0 85.028 860.0 86.543701 46.0 86.586403 45.0 87.007301 231.0 89.022697 109.0 91.792999 90.0 95.012299 103.0 99.007599 96.0 113.023201 574.0 127.074898 83.0 138.591797 47.0 141.127502 76.0 157.013596 66.0 173.0849 52.0 175.022202 52.0 269.212097 150.0 287.166107 52.0 287.223206 753.0 311.369507 50.0 463.25119 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326377 PEPMASS=280.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 129.0461 Da; putative annotation: N/A; putative formula: C4H8N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_7_HILICneg:scan:10591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326377 SCANS=4838 44.513 91.0 50.003799 105.0 59.014099 338.0 71.014 155.0 77.0149 167.0 78.523598 83.0 86.249496 82.0 89.024803 355.0 91.882301 104.0 98.987602 87.0 101.024696 108.0 114.057404 90.0 118.6418 102.0 128.003006 194.0 151.061798 999.0 156.012405 210.0 159.197296 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326378 PEPMASS=557.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 213.9289 Da; putative annotation: N/A; putative formula: C2H-2N8O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326378 SCANS=4839 52.8214 14.0 54.010399 13.0 58.462101 16.0 59.012402 175.0 59.6161 14.0 61.9869 435.0 62.734798 16.0 65.959503 14.0 69.0336 15.0 71.012398 155.0 72.397797 17.0 73.028603 16.0 84.3172 18.0 85.028198 33.0 87.007202 91.0 89.023003 245.0 89.5783 16.0 92.499001 15.0 94.666496 17.0 95.1241 15.0 101.023102 151.0 104.081902 18.0 113.023201 65.0 119.025597 21.0 119.0336 110.0 128.958405 703.0 129.974503 126.0 130.956406 19.0 133.796204 15.0 134.046402 16.0 143.0345 19.0 145.948593 51.0 161.044693 35.0 163.060394 22.0 164.064194 18.0 174.954895 23.0 179.055496 76.0 181.071396 84.0 212.920807 19.0 231.736603 16.0 302.844208 15.0 303.855011 23.0 309.691315 17.0 343.124695 999.0 343.167999 26.0 344.128906 111.0 354.460785 18.0 381.075989 23.0 427.081696 65.0 554.640625 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326379 PEPMASS=320.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 141.0429 Da; putative annotation: N/A; putative formula: C6H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:2002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326379 SCANS=4840 51.995899 10.0 59.0126 339.0 71.012497 157.0 72.494797 10.0 72.991699 15.0 78.033699 18.0 85.028297 32.0 86.599998 11.0 89.023201 40.0 95.012901 14.0 96.044296 16.0 101.023201 54.0 110.940804 11.0 111.2994 10.0 113.023102 23.0 114.018303 17.0 119.033302 28.0 125.011299 11.0 140.033997 341.0 163.653397 12.0 163.8022 11.0 188.563705 11.0 226.740005 10.0 303.874207 12.0 320.098785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326380 PEPMASS=1018.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 843.7901 Da; putative annotation: N/A; putative formula: C52H101N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326380 SCANS=4841 71.012299 36.0 72.991501 10.0 75.007202 59.0 85.027901 289.0 87.007103 20.0 95.012199 129.0 99.007103 103.0 103.0019 55.0 110.939301 125.0 112.936302 84.0 113.022697 999.0 114.026299 19.0 115.001801 16.0 117.017601 36.0 129.017593 28.0 157.012604 26.0 175.022995 390.0 286.971008 305.0 287.975403 12.0 288.968109 199.0 290.966309 12.0 322.947815 269.0 324.945099 328.0 326.942993 56.0 346.928711 12.0 380.905914 13.0 382.902405 21.0 668.885315 102.0 669.887878 10.0 670.88208 616.0 671.885803 36.0 672.879272 522.0 673.88501 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326381 PEPMASS=651.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 310.2501 Da; putative annotation: N/A; putative formula: C19H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326381 SCANS=4842 51.019699 53.0 51.948601 60.0 54.260502 52.0 59.013199 260.0 60.233002 63.0 68.0793 62.0 71.013397 425.0 71.635002 56.0 75.8489 66.0 83.013603 106.0 83.548203 59.0 84.204201 59.0 85.730797 63.0 87.008499 618.0 87.852699 58.0 89.022102 61.0 89.0242 668.0 89.053596 57.0 89.545799 59.0 90.844498 62.0 91.913597 114.0 97.405502 73.0 97.626297 58.0 98.437302 67.0 101.0243 326.0 104.233101 75.0 112.985397 86.0 113.024399 474.0 119.034798 173.0 131.695206 67.0 142.778107 66.0 143.034897 168.0 149.647903 72.0 161.044998 162.0 179.055893 167.0 218.377197 70.0 265.327606 73.0 281.248413 999.0 281.262207 89.0 282.251587 189.0 293.71521 68.0 295.263611 581.0 323.098114 196.0 323.259888 89.0 335.601715 83.0 341.109314 293.0 614.469482 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326382 PEPMASS=627.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 300.097 Da; putative annotation: N/A; putative formula: C13H12N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:10678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326382 SCANS=4843 59.0131 13.0 71.013199 11.0 83.049797 183.0 101.0606 56.0 109.029404 51.0 115.076302 87.0 121.029404 233.0 122.0327 14.0 147.044998 87.0 179.071106 77.0 205.086807 656.0 206.090103 82.0 217.086807 11.0 327.123596 999.0 328.127014 198.0 591.24292 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326383 PEPMASS=643.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 332.0743 Da; putative annotation: N/A; putative formula: C13H16O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:10109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326383 SCANS=4844 50.999401 56.0 53.4935 53.0 56.7393 52.0 57.124699 55.0 57.137901 58.0 58.744999 53.0 59.0131 72.0 59.3946 58.0 81.170097 66.0 83.049698 199.0 85.596901 68.0 88.175797 68.0 92.863297 68.0 106.948196 74.0 109.713303 77.0 112.985397 81.0 121.029404 259.0 122.799103 68.0 125.024498 81.0 149.060898 73.0 155.990097 76.0 169.014206 237.0 189.092102 265.0 205.0867 411.0 311.129089 999.0 312.132812 207.0 336.110413 68.0 345.939514 72.0 388.156586 76.0 435.674103 78.0 463.140106 138.0 617.776184 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326384 PEPMASS=377.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 36.5711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:2875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326384 SCANS=4845 59.012402 53.0 66.202499 32.0 71.012497 24.0 89.023003 71.0 101.023102 23.0 113.022903 20.0 119.0336 41.0 121.028 19.0 143.034195 23.0 161.045197 29.0 179.055893 159.0 197.021194 21.0 215.032898 183.0 255.232101 18.0 341.10849 999.0 342.111603 130.0 377.087097 442.0 378.089294 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326385 PEPMASS=379.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 38.5011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326385 SCANS=4846 59.011398 34.0 59.0131 55.0 66.205002 28.0 66.2071 14.0 71.013298 15.0 89.021004 16.0 89.023804 56.0 101.024101 19.0 113.024002 16.0 119.034897 37.0 123.045197 51.0 143.035004 19.0 161.046005 30.0 179.055893 147.0 199.018097 25.0 217.028503 172.0 255.2332 56.0 283.264008 32.0 297.244812 16.0 303.234406 41.0 341.10849 999.0 342.111786 112.0 343.113098 97.0 379.081512 410.0 379.253204 15.0 380.088013 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326386 PEPMASS=733.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 418.1472 Da; putative annotation: N/A; putative formula: C16H22N10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326386 SCANS=4847 108.021698 345.0 109.029602 163.0 151.040207 13.0 152.011597 605.0 153.019394 195.0 163.040207 13.0 165.019501 14.0 202.078796 57.0 315.071991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326387 PEPMASS=446.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 267.1551 Da; putative annotation: N/A; putative formula: C9H17N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326387 SCANS=4848 59.013199 999.0 60.016602 115.0 61.987701 49.0 71.013298 218.0 72.016701 39.0 72.9925 36.0 73.752296 14.0 75.684196 17.0 85.028999 27.0 85.883202 14.0 87.008499 32.0 89.0242 488.0 90.027397 88.0 92.4552 18.0 95.013397 17.0 101.0243 150.0 102.027603 53.0 113.024597 148.0 114.027702 64.0 119.035004 273.0 120.0382 68.0 131.034607 40.0 143.035004 73.0 144.037994 26.0 149.045105 22.0 157.577805 19.0 161.045593 285.0 161.096893 15.0 162.048706 92.0 179.040207 38.0 179.056107 769.0 179.108002 103.0 179.121399 16.0 180.059402 295.0 180.110794 125.0 223.132904 27.0 224.137497 42.0 239.076706 51.0 295.025299 90.0 296.028992 77.0 302.038208 22.0 303.664612 16.0 323.017609 28.0 341.159088 28.0 342.163605 114.0 386.190186 74.0 420.495605 19.0 427.461487 19.0 446.063385 146.0 446.211212 900.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326388 PEPMASS=726.552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 547.4964 Da; putative annotation: N/A; putative formula: C35H65NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:7612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326388 SCANS=4849 55.017601 14.0 57.033298 16.0 58.0047 24.0 59.012501 999.0 60.722698 24.0 69.033302 14.0 71.012497 503.0 72.991798 41.0 73.028198 17.0 80.730904 21.0 83.012497 26.0 85.028198 91.0 87.007401 21.0 89.023102 361.0 95.012497 36.0 96.778099 20.0 101.023102 281.0 113.023003 153.0 119.033501 217.0 131.0336 16.0 143.0336 46.0 149.044296 19.0 161.0439 36.0 179.054901 86.0 223.2061 10.0 225.221497 96.0 251.236893 13.0 253.216705 24.0 271.227509 44.0 292.263885 18.0 296.259888 40.0 546.489075 459.0 547.492188 16.0 564.499084 199.0 726.552612 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326389 PEPMASS=740.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 561.5117 Da; putative annotation: N/A; putative formula: C36H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:8030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326389 SCANS=4850 57.033401 15.0 58.0047 29.0 59.012501 999.0 59.0149 13.0 62.2798 28.0 69.493896 11.0 71.008499 24.0 71.012398 500.0 72.9916 51.0 78.957603 36.0 82.287598 29.0 83.012299 26.0 85.028 90.0 89.017799 23.0 89.023003 357.0 95.012299 36.0 96.777702 52.0 101.022903 260.0 113.022903 163.0 119.033501 219.0 124.838898 12.0 131.033005 18.0 138.612793 14.0 143.033295 27.0 149.0439 23.0 161.044006 25.0 164.004303 13.0 179.054993 83.0 222.408401 16.0 225.221405 29.0 228.897293 15.0 239.237503 45.0 271.229401 23.0 279.230194 31.0 281.248413 43.0 285.243988 19.0 292.265198 16.0 296.258087 25.0 310.273712 30.0 388.041107 13.0 537.238098 18.0 560.504822 467.0 561.505371 34.0 578.51593 230.0 740.567627 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326390 PEPMASS=744.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 565.5075 Da; putative annotation: N/A; putative formula: C36H71NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:7582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326390 SCANS=4851 55.017502 16.0 58.004601 32.0 59.012501 999.0 62.723598 19.0 64.595901 13.0 70.028397 21.0 71.012497 522.0 72.991699 48.0 78.957603 29.0 82.732002 40.0 83.012398 22.0 85.028198 101.0 87.007599 11.0 89.017998 17.0 89.023102 319.0 95.012604 23.0 96.776497 36.0 96.783302 22.0 98.022903 17.0 101.023102 256.0 101.265198 12.0 105.646896 12.0 108.080902 17.0 113.022903 152.0 119.033501 190.0 126.090599 23.0 131.033096 25.0 143.033493 31.0 149.0439 21.0 161.043793 34.0 179.054794 111.0 225.221497 122.0 253.216797 31.0 255.232498 20.0 271.227386 27.0 296.259003 31.0 327.466095 14.0 338.272308 14.0 362.306793 40.0 374.290192 17.0 380.316193 28.0 546.490112 31.0 564.431824 11.0 564.499695 384.0 582.509277 142.0 698.640625 57.0 744.564209 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326391 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F7:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326391 SCANS=4852 58.350399 80.0 59.0131 314.0 68.293198 73.0 71.013298 488.0 73.028999 210.0 80.980202 434.0 85.029297 184.0 85.212303 95.0 89.024101 320.0 90.990898 77.0 97.0271 163.0 101.0243 157.0 106.986198 999.0 113.024498 169.0 125.0177 88.0 161.0457 300.0 163.039001 83.0 192.041901 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326392 PEPMASS=555.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydroplumericinic acid (delta mass: 278.0677 Da; putative annotation: N/A; putative formula: C10H19N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8323:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326392 SCANS=4853 130.042603 10.0 131.0858 14.0 143.087906 47.0 146.035507 36.0 159.084198 26.0 160.053604 17.0 161.098099 84.0 171.082504 91.0 174.070999 16.0 187.076706 69.0 189.091095 766.0 215.070999 61.0 232.681595 10.0 233.081497 219.0 277.071014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326393 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 74.0149 Da; putative annotation: N/A; putative formula: H3N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326393 SCANS=4854 58.004601 78.0 59.012402 999.0 59.0149 11.0 71.012398 653.0 72.991699 99.0 73.028099 59.0 85.028099 99.0 87.007202 21.0 89.023102 348.0 89.028603 11.0 99.043602 23.0 101.023201 34.0 119.049103 222.0 121.039902 47.0 127.038803 10.0 132.979507 10.0 134.983994 13.0 162.892105 11.0 163.003204 32.0 163.039093 66.0 163.050705 105.0 163.061295 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326394 PEPMASS=677.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 350.157 Da; putative annotation: N/A; putative formula: C20H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326394 SCANS=4855 57.053398 26.0 57.0611 26.0 59.0131 28.0 60.571301 26.0 63.341999 32.0 65.224098 32.0 67.3507 31.0 71.013496 52.0 72.018898 27.0 73.666 28.0 74.283997 28.0 80.072197 29.0 83.049896 239.0 87.4375 32.0 87.570297 33.0 89.783203 38.0 95.163696 33.0 104.953598 30.0 105.9543 31.0 109.029503 65.0 112.986099 44.0 116.928299 33.0 121.029602 230.0 125.097198 85.0 127.7985 34.0 129.300201 30.0 130.117004 33.0 141.564194 33.0 147.044907 69.0 151.143204 33.0 169.014297 76.0 179.071106 58.0 187.097504 411.0 188.100998 53.0 203.757706 36.0 205.086899 627.0 206.0905 99.0 211.097702 78.0 226.149796 32.0 229.107895 52.0 274.202911 44.0 327.123688 999.0 328.127106 215.0 384.987396 120.0 452.262085 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326395 PEPMASS=725.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 398.1778 Da; putative annotation: N/A; putative formula: C21H26N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326395 SCANS=4856 53.811199 28.0 55.339401 25.0 58.130798 30.0 58.4198 26.0 59.013199 34.0 60.020901 30.0 66.648598 23.0 69.995102 27.0 71.013397 29.0 72.839401 26.0 75.008202 134.0 83.049698 141.0 89.0243 28.0 109.029404 68.0 112.0075 28.0 116.899902 28.0 121.029297 249.0 130.350098 33.0 147.044907 68.0 161.232407 38.0 179.071396 70.0 205.086807 696.0 205.095901 42.0 206.0905 84.0 209.767807 33.0 237.429001 30.0 247.024597 314.0 247.118301 375.0 248.122299 68.0 249.004501 39.0 253.189697 31.0 271.209015 28.0 281.757812 31.0 327.123596 999.0 328.127014 250.0 417.977814 33.0 455.190613 32.0 477.175507 148.0 478.17981 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326396 PEPMASS=714.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 535.2987 Da; putative annotation: N/A; putative formula: C38H37N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326396 SCANS=4857 59.0131 842.0 60.068901 133.0 62.764999 116.0 63.7948 110.0 71.013199 468.0 76.717003 148.0 85.028999 198.0 88.539398 140.0 89.024002 501.0 101.0242 303.0 108.3806 153.0 113.0243 307.0 113.041397 146.0 115.391403 168.0 140.7332 162.0 159.931198 160.0 179.055893 346.0 289.919006 145.0 339.786896 169.0 374.456696 168.0 428.774689 175.0 671.349182 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326397 PEPMASS=493.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 135.9771 Da; putative annotation: N/A; putative formula: C2H4N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:4804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326397 SCANS=4858 112.986298 36.0 179.108795 20.0 245.155899 36.0 271.134796 40.0 289.145599 40.0 295.208588 21.0 311.202606 20.0 313.219513 59.0 339.197906 481.0 357.208496 999.0 379.190308 266.0 399.196686 94.0 425.185699 13.0 493.301788 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326398 PEPMASS=1172.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 815.6541 Da; putative annotation: N/A; putative formula: C52H85N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:5634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326398 SCANS=4859 86.990402 17.0 117.246902 19.0 118.666496 19.0 156.481003 18.0 157.299698 20.0 191.109406 22.0 234.759201 18.0 313.218903 138.0 333.817688 20.0 339.199097 68.0 357.208191 999.0 382.278198 21.0 422.333893 19.0 724.410278 26.0 792.323181 26.0 793.333374 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326399 PEPMASS=505.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 276.0974 Da; putative annotation: N/A; putative formula: C19H16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326399 SCANS=4860 92.050003 16.0 100.041702 54.0 116.052002 76.0 127.053497 18.0 142.067001 81.0 156.072403 24.0 156.086502 10.0 158.099106 17.0 165.106201 16.0 180.071594 12.0 183.093994 12.0 185.109604 123.0 191.078293 20.0 196.060501 11.0 226.120895 12.0 228.368301 13.0 229.099197 999.0 261.125092 13.0 275.105591 54.0 315.137299 36.0 331.1427 26.0 359.123688 172.0 376.151886 12.0 389.185791 32.0 431.168213 25.0 443.166687 13.0 459.167206 17.0 461.201111 13.0 467.19989 13.0 467.224091 13.0 469.187897 26.0 469.274597 26.0 469.2995 33.0 487.173187 54.0 487.19751 29.0 505.191803 98.0 505.241394 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326400 PEPMASS=661.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 468.289 Da; putative annotation: N/A; putative formula: C30H36N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-B-CC:scan:7377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326400 SCANS=4861 58.004398 20.0 59.012299 210.0 66.700104 19.0 71.012299 216.0 72.9916 448.0 73.028 36.0 82.8442 19.0 85.027901 197.0 87.369598 23.0 89.022903 148.0 92.107201 28.0 95.012703 52.0 96.958397 28.0 101.022903 154.0 103.002403 131.0 113.023102 466.0 129.018097 55.0 131.033905 113.0 133.013107 68.0 144.706207 23.0 157.013901 29.0 175.024506 55.0 178.582504 26.0 186.161499 26.0 193.034698 999.0 216.371704 23.0 378.60321 23.0 423.210907 26.0 436.480804 26.0 543.711792 24.0 661.323914 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326401 PEPMASS=742.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 551.1379 Da; putative annotation: N/A; putative formula: C36H25NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:5464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326401 SCANS=4862 52.021099 36.0 57.033199 70.0 57.2085 36.0 71.517097 41.0 75.031303 35.0 85.028 999.0 86.031403 142.0 91.681999 39.0 92.111 69.0 129.017899 110.0 147.028793 82.0 171.974197 45.0 191.019104 560.0 192.022202 108.0 201.882095 42.0 209.029694 900.0 210.033401 219.0 242.719604 43.0 246.307098 48.0 277.420013 37.0 387.852386 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326402 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C - 40.0 eV (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326402 SCANS=4863 50.8274 18.0 52.270599 19.0 52.721401 15.0 57.0345 52.0 59.013901 282.0 69.865402 17.0 71.013901 337.0 72.992996 41.0 75.008698 62.0 79.330902 18.0 83.013901 28.0 85.029602 23.0 87.008797 958.0 87.014297 35.0 89.023903 20.0 89.039597 18.0 92.781898 17.0 109.029602 64.0 113.025002 27.0 114.995903 44.0 115.003799 682.0 115.011902 37.0 121.029701 30.0 123.044899 33.0 125.024498 156.0 133.0298 23.0 135.030197 41.0 137.024704 34.0 148.016495 47.0 149.024704 42.0 151.040298 31.0 161.024597 56.0 161.061096 24.0 163.041199 22.0 164.012497 26.0 175.009293 35.0 175.024902 999.0 177.019699 81.0 178.027206 34.0 179.035095 30.0 193.014496 31.0 202.998795 27.0 204.006393 45.0 283.062805 32.0 327.052185 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326403 PEPMASS=662.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 347.1216 Da; putative annotation: N/A; putative formula: C14H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326403 SCANS=4864 108.021698 349.0 109.029503 172.0 151.039993 12.0 152.011597 593.0 153.019394 208.0 163.040207 15.0 165.019394 11.0 166.050903 17.0 202.078796 116.0 202.095901 19.0 202.100601 14.0 315.072296 999.0 316.0755 15.0 346.114594 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326404 PEPMASS=333.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 156.1149 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B7:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326404 SCANS=4865 58.029598 117.0 65.925499 28.0 70.030098 31.0 74.024803 157.0 79.957703 34.0 80.965302 38.0 83.050102 43.0 87.009003 111.0 91.794197 28.0 96.085503 32.0 99.056396 172.0 120.012604 50.0 125.097099 55.0 127.022903 28.0 131.046005 41.0 143.046204 557.0 145.050507 28.0 171.085495 44.0 177.033997 999.0 187.098206 40.0 215.128799 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326405 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLACETATE"" (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326405 SCANS=4866 54.023899 13.0 70.720703 15.0 70.723999 30.0 71.500999 11.0 83.012199 20.0 95.012398 18.0 105.348 13.0 108.019897 44.0 111.007401 36.0 123.006798 36.0 124.014702 48.0 151.002808 12.0 152.009796 71.0 156.299698 13.0 158.0793 13.0 167.018997 31.0 167.033707 999.0 167.044296 16.0 167.048492 22.0 180.563095 17.0 183.482803 13.0 203.452194 13.0 314.078308 23.0 329.085693 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326406 PEPMASS=782.654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 603.5983 Da; putative annotation: N/A; putative formula: C40H77NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326406 SCANS=4867 59.0135 999.0 71.013397 521.0 78.959 191.0 85.0289 92.0 89.024002 655.0 101.0242 410.0 108.854698 101.0 113.024498 191.0 119.035103 222.0 120.066902 107.0 140.703293 114.0 150.303406 96.0 178.285599 219.0 210.630402 106.0 221.628601 105.0 253.095901 105.0 321.316711 147.0 364.359192 377.0 375.933807 103.0 620.60321 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326407 PEPMASS=621.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 306.0739 Da; putative annotation: N/A; putative formula: C15H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326407 SCANS=4868 108.021698 358.0 109.029503 179.0 151.0401 13.0 152.011505 608.0 153.019394 190.0 163.0401 13.0 165.019394 14.0 202.078796 56.0 305.066895 16.0 315.072296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326408 PEPMASS=323.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU072952 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326408 SCANS=4869 75.023598 16.0 77.0392 14.0 84.990501 439.0 93.0345 62.0 105.034401 172.0 107.050102 999.0 107.070702 11.0 108.021599 12.0 121.029404 599.0 123.045097 118.0 125.060699 25.0 134.061096 18.0 147.008606 150.0 147.042603 11.0 149.024307 47.0 151.039902 26.0 165.019104 44.0 175.037598 51.0 181.065903 21.0 183.081406 158.0 184.037704 40.0 185.033005 133.0 255.039001 19.0 255.066803 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326409 PEPMASS=483.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.0163 Da; putative annotation: N/A; putative formula: C9H16N2O2P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_10NEG:scan:5103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326409 SCANS=4870 71.014397 24.0 72.993698 11.0 85.030197 272.0 95.014702 105.0 99.009804 11.0 113.025398 726.0 113.098198 77.0 114.028801 22.0 115.0047 25.0 121.030602 20.0 131.036301 27.0 133.015503 36.0 157.015793 10.0 159.104202 999.0 173.476593 10.0 175.026596 235.0 176.030106 11.0 182.031494 312.0 245.994095 17.0 304.058105 11.0 307.121796 64.0 398.066895 477.0 483.044586 32.0 483.155914 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326410 PEPMASS=488.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.0274 Da; putative annotation: N/A; putative formula: C13H17NP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326410 SCANS=4871 71.014099 36.0 72.993401 34.0 73.0299 13.0 75.0093 44.0 83.014397 12.0 85.030197 429.0 87.0093 24.0 89.025101 28.0 95.014603 156.0 99.0093 39.0 101.025101 25.0 103.004303 41.0 113.025398 999.0 114.028503 12.0 129.020706 43.0 131.036102 55.0 157.015701 20.0 175.026505 239.0 177.042404 66.0 193.037201 125.0 194.062607 37.0 195.052902 503.0 230.0401 71.0 232.036896 35.0 266.017303 218.0 267.327087 10.0 268.014313 421.0 310.00769 84.0 311.985687 34.0 312.0047 118.0 357.345306 10.0 488.039612 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326411 PEPMASS=424.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 147.0158 Da; putative annotation: N/A; putative formula: C4H5NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:4885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326411 SCANS=4872 66.5681 16.0 70.029297 12.0 130.033707 56.0 146.082901 232.0 147.060303 33.0 217.120193 145.0 244.0448 30.0 275.108002 27.0 277.12381 999.0 424.106201 11.0 424.139008 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326412 PEPMASS=795.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 409.0482 Da; putative annotation: N/A; putative formula: C18H11N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326412 SCANS=4873 66.305 27.0 66.305603 39.0 66.306099 43.0 66.306602 29.0 74.989601 56.0 74.990196 97.0 74.990799 125.0 74.991402 96.0 74.992104 56.0 79.956497 42.0 79.957199 59.0 79.957802 50.0 79.958504 30.0 95.949997 49.0 95.950897 101.0 95.951797 155.0 95.952698 152.0 95.953499 97.0 95.954399 46.0 96.9561 27.0 96.957001 98.0 96.957901 319.0 96.958801 581.0 96.959801 815.0 96.960701 700.0 96.961601 425.0 96.962502 172.0 96.963402 48.0 144.047897 30.0 144.0495 32.0 195.032898 28.0 195.0354 23.0 259.009491 25.0 259.013489 28.0 386.028687 35.0 386.035889 127.0 386.043091 406.0 386.050293 728.0 386.057495 999.0 386.064697 831.0 386.071899 499.0 386.079102 191.0 386.086304 53.0 387.045502 31.0 387.052704 57.0 387.059906 82.0 387.067108 73.0 387.07431 45.0 389.599701 32.0 389.606995 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326413 PEPMASS=1084.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307265 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 696.1293 Da; putative annotation: N/A; putative formula: C42H24N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326413 SCANS=4874 95.952202 11.0 96.9571 18.0 96.958 57.0 96.9589 102.0 96.959801 140.0 96.960701 118.0 96.961601 71.0 96.962502 27.0 146.023804 23.0 146.025497 47.0 146.027206 72.0 146.0289 72.0 146.030502 47.0 146.032196 23.0 195.031998 11.0 240.999893 14.0 241.003494 15.0 259.006104 13.0 259.010101 22.0 259.014008 24.0 259.018005 17.0 387.992889 16.0 388.000092 20.0 388.007385 35.0 388.014587 120.0 388.021912 390.0 388.029114 712.0 388.036407 999.0 388.04361 856.0 388.050903 519.0 388.058105 207.0 388.065399 57.0 388.072601 21.0 388.079895 18.0 389.024414 26.0 389.031708 49.0 389.039001 70.0 389.046295 62.0 389.053589 38.0 389.060913 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326414 PEPMASS=218.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326414 SCANS=4875 41.002102 83.0 41.996101 83.0 44.997002 36.0 49.997898 36.0 57.974701 36.0 61.986099 83.0 63.4519 36.0 65.014099 83.0 65.992302 36.0 67.027298 36.0 68.007698 36.0 68.988297 42.0 71.008301 36.0 77.964996 36.0 79.955597 83.0 80.913597 42.0 81.224899 36.0 89.012901 42.0 92.002403 36.0 94.027397 83.0 96.955299 166.0 102.026703 36.0 110.019096 42.0 114.935898 125.0 116.047501 208.0 116.930298 42.0 122.022499 42.0 129.046295 42.0 130.065201 83.0 131.033493 166.0 134.023407 42.0 135.999298 42.0 137.926895 42.0 143.042297 36.0 144.037399 999.0 145.610306 42.0 146.058395 393.0 156.010803 42.0 160.013901 36.0 163.0289 42.0 172.032394 558.0 173.045898 36.0 173.867706 36.0 174.054901 377.0 174.394394 36.0 178.507004 36.0 179.1987 36.0 187.993896 42.0 191.029495 42.0 218.050797 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326415 PEPMASS=372.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU044753 2,4-Dinitrophenol (delta mass: 189.0035 Da; putative annotation: N/A; putative formula: C5H-1N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326415 SCANS=4876 50.540501 26.0 50.582199 25.0 54.327702 26.0 56.040001 24.0 60.2173 24.0 62.866798 28.0 67.0186 37.0 69.034302 29.0 69.694702 29.0 88.8368 28.0 92.651398 30.0 95.013702 156.0 100.382401 31.0 107.7929 29.0 123.008698 508.0 125.011902 56.0 153.006607 443.0 173.928299 33.0 183.004501 999.0 192.942596 33.0 195.913803 29.0 259.473511 33.0 337.136688 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326416 PEPMASS=655.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU048352 Enterolactone|(-)-Enterolactone|(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one (delta mass: 358.1778 Da; putative annotation: N/A; putative formula: C16H31N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326416 SCANS=4877 53.038502 50.0 61.608799 46.0 68.2715 44.0 70.377998 56.0 78.167198 48.0 104.518204 50.0 107.050201 699.0 119.050102 310.0 121.065697 334.0 133.065796 73.0 138.061707 50.0 145.065598 137.0 146.757294 53.0 147.044601 59.0 148.731201 52.0 160.668503 49.0 161.170197 48.0 165.055695 233.0 189.055801 424.0 196.223404 49.0 212.125504 48.0 214.921005 50.0 221.674301 48.0 251.107895 60.0 253.123306 999.0 262.279388 48.0 297.113098 953.0 340.927612 53.0 504.562103 59.0 515.963501 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326417 PEPMASS=639.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326417 SCANS=4878 83.050201 65.0 109.029503 45.0 111.045197 70.0 121.029503 475.0 121.034798 12.0 123.045197 87.0 137.024506 139.0 155.035004 146.0 202.078796 83.0 202.095901 19.0 202.100601 10.0 405.119293 110.0 421.114197 15.0 527.155884 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326418 PEPMASS=365.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 35.9373 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:12509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326418 SCANS=4879 99.082001 12.0 127.112602 16.0 139.112396 43.0 171.102005 115.0 183.136505 18.0 193.121704 13.0 209.118607 16.0 211.133606 187.0 229.144104 132.0 293.212402 22.0 311.227203 22.0 327.217896 15.0 328.185394 14.0 329.2341 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326419 PEPMASS=302.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytarabine (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_1:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326419 SCANS=4880 59.0126 65.0 67.028801 22.0 81.044296 45.0 91.028397 44.0 109.039101 999.0 110.034401 446.0 152.045303 151.0 242.079407 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326420 PEPMASS=265.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Gly (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:10:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326420 SCANS=4881 74.023697 294.0 83.0242 20.0 85.039803 478.0 91.054398 55.0 111.019096 220.0 111.055496 19.0 147.044693 11.0 160.076096 122.0 164.070999 31.0 175.087402 48.0 186.092606 10.0 203.082596 98.0 204.066406 11.0 221.093002 999.0 265.119904 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326421 PEPMASS=563.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326421 SCANS=4882 58.7127 18.0 59.0121 999.0 59.3769 19.0 66.858597 24.0 71.0121 887.0 72.991302 45.0 73.027901 41.0 83.012398 25.0 85.027802 149.0 86.155098 20.0 87.007004 34.0 89.022797 652.0 89.098999 20.0 95.012199 49.0 101.022697 551.0 113.022903 388.0 119.033302 51.0 125.960503 22.0 131.844803 21.0 147.369293 23.0 161.043503 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326422 PEPMASS=695.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 516.2201 Da; putative annotation: N/A; putative formula: C37H28N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326422 SCANS=4883 58.004601 34.0 59.009399 36.0 59.012501 918.0 71.012398 659.0 72.991501 94.0 73.027901 84.0 83.012299 64.0 85.028099 144.0 87.007202 51.0 89.023003 999.0 91.801598 57.0 95.012299 45.0 95.048599 46.0 96.958504 23.0 99.007301 37.0 99.043701 66.0 101.023003 641.0 107.049004 35.0 109.027802 27.0 113.023003 360.0 116.926903 47.0 119.0336 415.0 121.0494 402.0 131.033295 31.0 135.0439 134.0 143.033997 43.0 149.044006 34.0 157.064499 22.0 159.116302 26.0 161.022995 48.0 161.044693 216.0 161.058502 23.0 161.096207 36.0 161.132401 425.0 162.1353 27.0 172.088501 24.0 179.034393 77.0 179.055405 123.0 187.111893 830.0 188.1147 33.0 191.054001 30.0 205.122696 453.0 229.122803 35.0 231.101898 130.0 249.112701 171.0 283.102997 684.0 515.211975 245.0 549.322815 36.0 600.600281 24.0 670.038391 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326423 PEPMASS=375.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 162.0377 Da; putative annotation: N/A; putative formula: C5H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326423 SCANS=4884 59.012299 19.0 71.012299 14.0 72.991699 126.0 88.986603 15.0 89.022903 16.0 109.028 17.0 121.027496 11.0 123.043602 28.0 125.022697 17.0 133.028107 29.0 135.043793 89.0 137.022903 27.0 139.038895 59.0 149.023102 13.0 151.038895 376.0 161.022995 22.0 167.033798 99.0 169.049393 71.0 177.017899 17.0 179.0336 31.0 195.0289 110.0 211.039307 29.0 213.039597 999.0 243.089401 23.0 285.039886 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326424 PEPMASS=532.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 353.2929 Da; putative annotation: N/A; putative formula: C21H39NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326424 SCANS=4885 59.009998 28.0 59.010899 18.0 59.013802 999.0 59.750301 18.0 71.008797 21.0 71.013802 465.0 83.013802 27.0 85.029503 50.0 86.024696 24.0 89.0243 617.0 92.436501 16.0 93.732002 16.0 95.014 18.0 101.024399 419.0 101.032097 27.0 113.024498 218.0 119.035103 315.0 131.034805 27.0 143.035004 21.0 149.046997 18.0 152.995804 16.0 153.266602 16.0 179.056107 36.0 265.253693 305.0 308.2966 151.0 352.230286 27.0 352.285187 523.0 352.327606 15.0 461.798004 16.0 532.349426 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326425 PEPMASS=744.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide, reduced (delta mass: 79.9712 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326425 SCANS=4886 62.962799 16.0 62.963299 23.0 62.963699 33.0 62.964199 17.0 78.954399 19.0 78.955101 26.0 78.955704 49.0 78.956398 87.0 78.9571 200.0 78.957703 485.0 78.958397 804.0 78.959 999.0 78.959702 740.0 78.960403 410.0 78.960999 97.0 90.101097 11.0 96.967697 24.0 96.968597 40.0 96.969498 43.0 96.970398 28.0 96.971298 12.0 134.044296 34.0 134.045807 60.0 134.047195 82.0 134.048706 68.0 134.050201 40.0 134.051697 14.0 158.919098 11.0 158.921005 40.0 158.922897 83.0 158.924805 127.0 158.926697 123.0 158.928604 77.0 158.930496 34.0 174.979401 12.0 174.981598 13.0 189.983795 11.0 189.986298 11.0 397.011688 13.0 397.019196 18.0 397.026703 17.0 408.000214 20.0 408.007996 41.0 408.015808 37.0 408.02359 17.0 426.012085 14.0 426.020386 18.0 426.028809 15.0 537.338684 12.0 537.350525 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326426 PEPMASS=601.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 389.1041 Da; putative annotation: N/A; putative formula: C20H16N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326426 SCANS=4887 79.957703 101.0 80.9655 122.0 132.046097 45.0 133.049194 16.0 212.003693 999.0 213.007294 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326427 PEPMASS=337.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0366 Da; putative annotation: p-Coumaric acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326427 SCANS=4888 57.033901 44.0 59.013199 19.0 84.021301 16.0 85.029198 834.0 93.034203 12.0 119.042 12.0 119.050201 194.0 129.019196 35.0 145.029099 23.0 147.029999 173.0 155.035004 11.0 163.039993 999.0 173.045395 113.0 191.019806 49.0 191.056 126.0 231.066101 14.0 337.057892 15.0 337.092896 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326428 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0323 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropanoic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326428 SCANS=4889 59.012798 352.0 68.772903 33.0 71.012802 236.0 89.023399 376.0 96.959 182.0 101.0233 166.0 106.3937 33.0 112.8507 28.0 113.023201 181.0 116.927696 24.0 118.619102 25.0 119.033897 187.0 131.033905 49.0 135.044006 243.0 143.033798 45.0 146.747696 26.0 161.044693 59.0 163.376602 33.0 179.034195 999.0 179.054901 194.0 216.641098 58.0 218.117798 26.0 221.004303 52.0 235.072006 35.0 261.008209 52.0 261.180206 27.0 270.149506 28.0 303.500702 59.0 307.562408 34.0 321.056396 51.0 341.086792 147.0 341.108398 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326429 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0404 Da; putative annotation: Picolinuric acid; putative formula: C8H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326429 SCANS=4890 93.034599 124.0 108.021698 16.0 117.034698 405.0 119.050201 13.0 120.021797 14.0 135.045197 999.0 135.051193 23.0 135.054306 17.0 147.045197 48.0 161.024506 144.0 165.055695 449.0 173.504105 11.0 179.035004 26.0 202.078796 106.0 202.095993 19.0 202.100601 13.0 327.087585 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326430 PEPMASS=505.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0695 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326430 SCANS=4891 50.258301 179.0 52.637699 184.0 59.012299 621.0 59.221901 152.0 63.654598 158.0 69.155701 186.0 69.677803 176.0 71.012199 807.0 73.027802 301.0 75.007301 218.0 75.843803 160.0 85.027702 203.0 88.212097 178.0 89.022903 988.0 91.120697 201.0 97.027603 192.0 101.023003 972.0 113.023102 999.0 117.018097 242.0 119.033699 552.0 159.066299 222.0 161.044601 675.0 163.059906 771.0 179.054993 475.0 208.656906 240.0 215.0047 278.0 247.216202 211.0 264.778992 213.0 269.383087 190.0 287.914703 203.0 332.700592 250.0 343.124786 417.0 398.859192 224.0 459.049103 246.0 475.595612 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326431 PEPMASS=827.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.2093 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_12:scan:6340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326431 SCANS=4892 58.004902 13.0 59.012699 220.0 60.573299 26.0 60.577301 14.0 71.012703 291.0 72.991898 15.0 73.028397 44.0 83.012703 12.0 85.028297 41.0 87.0075 156.0 89.023201 704.0 89.036102 12.0 91.916298 22.0 91.923698 13.0 95.012703 13.0 97.028 19.0 99.0075 12.0 101.023201 569.0 113.023201 256.0 115.039001 12.0 119.033699 194.0 125.023201 117.0 131.033997 51.0 141.018097 14.0 143.033707 224.0 149.044098 39.0 161.044403 214.0 179.054901 904.0 180.057907 22.0 203.055099 65.0 221.065704 307.0 235.080902 13.0 263.076904 21.0 281.087189 33.0 323.096893 39.0 341.108002 264.0 365.108002 183.0 383.1185 848.0 384.122498 55.0 413.131805 20.0 443.139587 170.0 444.14151 12.0 485.150208 83.0 503.160492 118.0 545.171021 999.0 546.174683 90.0 587.182312 30.0 605.1922 22.0 647.202271 43.0 827.266418 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326432 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 108.0578 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326432 SCANS=4893 50.055698 39.0 57.0341 98.0 59.013199 999.0 59.015999 61.0 68.6604 42.0 71.013496 128.0 71.141899 39.0 73.029198 154.0 77.188904 47.0 83.049896 68.0 85.029404 195.0 86.425201 44.0 87.045097 171.0 97.029701 63.0 99.045303 146.0 101.060699 52.0 109.066299 45.0 111.082199 64.0 113.061401 55.0 115.040497 138.0 123.045303 60.0 125.060699 290.0 127.144302 49.0 129.057098 48.0 137.061005 108.0 139.077606 72.0 149.098206 63.0 167.108795 112.0 193.922806 45.0 211.098801 87.0 211.135895 60.0 213.114395 105.0 229.145096 115.0 231.125107 162.0 238.125198 46.0 255.125595 59.0 267.885406 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326433 PEPMASS=931.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 768.3933 Da; putative annotation: 20-Oxopregn-16-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->4)-[.beta.-D-glucopyranosyl-(1->2)]-.beta.-D-glucopyranoside; putative formula: C39H60O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326433 SCANS=4894 50.525299 29.0 59.012402 999.0 65.539101 34.0 71.012398 140.0 73.027901 87.0 73.459602 31.0 73.612999 38.0 85.028099 60.0 89.023003 155.0 89.335503 45.0 101.022903 348.0 102.744698 34.0 103.038399 182.0 112.984398 121.0 115.910004 36.0 119.033798 134.0 125.023102 73.0 127.038803 111.0 131.033905 44.0 134.7892 39.0 143.033997 123.0 145.0495 118.0 163.060104 444.0 205.070999 260.0 268.200287 36.0 423.717407 40.0 606.78363 49.0 675.762207 39.0 810.299927 41.0 853.737915 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326434 PEPMASS=713.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2107 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097074_n:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326434 SCANS=4895 54.721001 73.0 57.607201 78.0 59.012402 988.0 62.3274 87.0 67.293198 83.0 71.012398 637.0 75.007202 93.0 75.5961 86.0 84.669197 84.0 85.028 258.0 89.023003 999.0 100.299896 95.0 101.022903 453.0 104.623398 113.0 109.176102 97.0 113.023201 472.0 119.033501 271.0 121.028702 219.0 131.033905 187.0 175.096207 482.0 202.063705 110.0 235.097794 117.0 253.071594 130.0 314.610687 106.0 357.134613 148.0 373.12851 128.0 386.139313 124.0 401.161102 678.0 419.174194 121.0 533.205872 143.0 551.214905 228.0 713.265076 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326435 PEPMASS=477.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096845_n:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326435 SCANS=4896 53.1353 19.0 53.7327 21.0 55.431999 18.0 56.264801 18.0 57.032902 28.0 59.009602 43.0 59.012299 677.0 59.6287 18.0 71.008598 37.0 71.012299 558.0 73.028 223.0 75.007103 24.0 78.392998 21.0 83.012199 34.0 85.027802 91.0 87.007202 20.0 89.022903 999.0 91.944702 25.0 95.012001 36.0 99.007202 394.0 99.043701 36.0 101.022903 581.0 113.023003 238.0 115.038597 33.0 118.852798 21.0 119.0336 166.0 121.028099 74.0 125.023102 54.0 131.033707 168.0 149.044098 196.0 161.044296 79.0 166.243698 21.0 171.875 19.0 179.055405 25.0 191.055298 159.0 200.946106 26.0 205.7892 23.0 222.992905 25.0 223.312103 25.0 223.332397 24.0 233.065002 31.0 250.987396 26.0 265.001007 27.0 301.163513 32.0 341.0354 32.0 395.993988 24.0 408.494202 28.0 433.208099 58.0 464.908813 25.0 477.197815 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326436 PEPMASS=233.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326436 SCANS=4897 51.2365 23.0 53.347 24.0 54.139599 24.0 58.992298 21.0 61.388699 22.0 61.987301 201.0 63.328701 23.0 67.066002 22.0 67.150703 21.0 68.437798 27.0 69.574097 23.0 71.012802 166.0 72.992104 54.0 77.096199 28.0 78.315697 24.0 79.969902 26.0 81.590302 23.0 87.227997 23.0 89.023399 50.0 90.822701 22.0 91.653702 21.0 96.959198 37.0 109.554703 30.0 115.0028 563.0 117.494003 30.0 122.662903 23.0 127.4589 27.0 133.013397 999.0 135.955597 47.0 139.691803 28.0 142.073395 22.0 149.401596 25.0 175.381302 25.0 191.945801 91.0 215.933395 72.0 215.941299 55.0 232.794403 25.0 234.157898 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326437 PEPMASS=453.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 278.1888 Da; putative annotation: N/A; putative formula: C17H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326437 SCANS=4898 50.664398 18.0 54.412201 19.0 54.469601 17.0 58.589401 20.0 59.0135 98.0 62.8932 17.0 71.013603 71.0 72.992897 34.0 75.008698 44.0 79.2388 22.0 82.8377 24.0 85.029503 228.0 86.6726 20.0 89.023903 27.0 95.013901 64.0 99.008904 77.0 99.267303 20.0 103.003601 72.0 112.985001 23.0 113.024498 999.0 117.019402 40.0 129.019897 51.0 131.034698 32.0 133.014893 26.0 156.940399 21.0 157.014801 25.0 175.024704 406.0 193.035202 201.0 205.158905 28.0 236.280106 31.0 255.234894 24.0 268.118988 30.0 277.181 869.0 304.9841 54.0 315.868713 25.0 374.631012 25.0 453.214386 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326438 PEPMASS=445.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.1466 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326438 SCANS=4899 53.360901 16.0 55.7369 17.0 59.013401 73.0 64.868797 20.0 66.5961 21.0 71.013901 103.0 72.992897 67.0 75.008499 56.0 75.858299 17.0 85.029404 180.0 86.623703 20.0 87.0084 22.0 87.193901 18.0 89.0242 48.0 92.060699 29.0 92.065903 37.0 95.013702 41.0 99.008598 43.0 103.003601 55.0 104.918701 21.0 113.024399 999.0 115.003601 27.0 127.050797 21.0 129.019302 50.0 133.014008 28.0 145.0616 23.0 157.014008 46.0 175.024597 290.0 193.035294 142.0 194.046005 26.0 207.140396 25.0 225.148605 36.0 229.037003 30.0 269.044586 98.0 269.143311 237.0 269.176605 165.0 322.541107 22.0 362.6539 24.0 445.202209 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326439 PEPMASS=535.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 386.2674 Da; putative annotation: N/A; putative formula: C22H42OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326439 SCANS=4900 58.0047 20.0 58.893101 20.0 59.012501 160.0 67.661201 42.0 67.665199 95.0 71.009399 16.0 71.012604 158.0 73.028 28.0 81.787102 23.0 85.028099 34.0 87.007202 49.0 89.023102 429.0 97.005898 23.0 99.007698 24.0 101.023003 58.0 108.728897 19.0 112.9842 54.0 113.0233 129.0 119.033401 28.0 131.033905 605.0 139.820007 20.0 141.891693 25.0 149.044693 553.0 151.161301 22.0 161.997498 24.0 191.055496 999.0 233.066803 337.0 253.217194 159.0 260.546997 19.0 263.076508 65.0 441.399597 19.0 534.353577 20.0 535.313293 804.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326440 PEPMASS=1300.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 921.0027 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326440 SCANS=4901 71.810204 46.0 96.068802 80.0 119.054199 146.0 142.6241 51.0 153.0522 44.0 163.038406 765.0 181.046707 129.0 195.065399 598.0 197.086899 75.0 199.722397 45.0 210.639999 34.0 215.104004 93.0 227.104904 83.0 253.108398 80.0 254.095703 56.0 256.986694 53.0 271.092896 57.0 303.122009 730.0 304.123596 48.0 341.00589 82.0 379.141205 999.0 380.146698 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326441 PEPMASS=1229.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloenin (delta mass: 820.228 Da; putative annotation: N/A; putative formula: C35H48O18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G8_GG8_01_3059:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326441 SCANS=4902 171.043793 127.0 188.047806 49.0 203.070602 110.0 215.034393 73.0 232.037094 16.0 247.060501 999.0 248.062302 69.0 409.113312 209.0 410.118805 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326442 PEPMASS=1136.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 795.1511 Da; putative annotation: N/A; putative formula: C26H35N7O18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326442 SCANS=4903 78.957603 16.0 84.989098 14.0 89.022797 58.0 101.023003 36.0 113.023201 22.0 119.033501 45.0 143.034103 16.0 152.9944 40.0 161.044006 29.0 179.055695 152.0 180.058899 22.0 255.231995 270.0 256.236603 100.0 279.232208 17.0 281.247986 208.0 282.252411 29.0 283.242798 46.0 283.265503 76.0 284.246796 19.0 284.2677 27.0 303.2323 132.0 304.236511 29.0 325.183289 26.0 327.232086 121.0 328.236786 52.0 329.248688 18.0 330.25119 20.0 331.264099 79.0 341.108307 999.0 342.111511 284.0 343.112915 17.0 377.087189 81.0 417.240509 43.0 418.244812 14.0 480.31189 26.0 481.311798 17.0 647.470093 17.0 648.471375 17.0 715.575623 18.0 718.543823 153.0 719.54071 321.0 720.54657 32.0 743.607727 15.0 744.560608 243.0 790.542419 13.0 791.544678 27.0 792.546875 27.0 793.555298 47.0 794.575623 52.0 1135.719238 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326443 PEPMASS=591.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 264.1204 Da; putative annotation: N/A; putative formula: C11H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:Blank_Post_Sequence:scan:8954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326443 SCANS=4904 51.542301 49.0 52.406101 43.0 57.435398 45.0 59.449799 47.0 59.466099 46.0 60.654301 53.0 64.4869 48.0 65.362099 61.0 66.431396 54.0 83.049797 167.0 89.2136 67.0 106.631798 60.0 109.029404 80.0 112.026703 60.0 112.985603 438.0 115.076401 111.0 121.029404 250.0 146.385498 54.0 147.045303 64.0 152.689301 53.0 153.367905 56.0 174.510803 61.0 174.955902 255.0 179.071503 82.0 192.381104 60.0 205.086807 467.0 206.089905 103.0 216.455704 56.0 273.811188 63.0 300.47641 63.0 327.123596 999.0 328.127686 213.0 385.385986 79.0 439.628387 82.0 479.766388 61.0 492.414795 69.0 513.689392 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326444 PEPMASS=319.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 90.0277 Da; putative annotation: N/A; putative formula: C2H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326444 SCANS=4905 78.958298 800.0 96.967697 999.0 138.979095 830.0 211.001999 343.0 229.008896 714.0 319.053192 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326445 PEPMASS=401.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 208.1194 Da; putative annotation: N/A; putative formula: C7H12N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326445 SCANS=4906 59.0145 163.0 67.016701 16.0 71.014099 44.0 72.993401 111.0 73.030602 36.0 75.009903 16.0 85.029701 65.0 89.024597 92.0 95.014603 35.0 101.023003 91.0 103.003601 49.0 113.023697 186.0 130.092407 23.0 131.034897 92.0 133.014999 21.0 157.014099 35.0 162.021698 26.0 163.019302 15.0 163.025299 10.0 175.026001 88.0 178.026199 11.0 181.094406 22.0 193.035004 999.0 207.114105 12.0 207.127197 17.0 228.041702 18.0 241.106705 13.0 242.115204 38.0 253.082794 32.0 281.144409 20.0 297.167908 28.0 313.098389 57.0 313.107086 36.0 339.13089 15.0 357.083588 30.0 359.115814 31.0 383.207611 32.0 401.083313 56.0 401.103607 28.0 401.156403 716.0 401.214813 52.0 401.242889 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326446 PEPMASS=389.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 46.0429 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326446 SCANS=4907 59.012798 231.0 59.015999 19.0 71.012802 178.0 75.007698 62.0 79.285004 18.0 87.007599 27.0 89.023399 516.0 90.026802 24.0 91.027702 27.0 97.028 25.0 101.023399 165.0 103.027298 32.0 112.039497 26.0 113.023499 136.0 119.034103 259.0 121.038101 32.0 128.034302 42.0 131.033905 44.0 131.081696 45.0 143.034195 69.0 149.044907 40.0 152.994904 32.0 161.044403 104.0 163.047897 22.0 163.060806 42.0 179.055405 357.0 180.058594 32.0 181.0737 112.0 185.056 143.0 201.060104 17.0 202.082397 59.0 208.970993 20.0 209.104797 18.0 221.065796 38.0 223.070908 42.0 227.1147 48.0 237.135498 29.0 281.125702 18.0 299.019592 18.0 299.135986 237.0 300.1185 23.0 313.1138 35.0 317.102814 25.0 317.146606 999.0 343.123993 702.0 345.175415 20.0 371.158203 32.0 389.08551 85.0 389.170685 172.0 389.266693 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326447 PEPMASS=1277.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 852.3437 Da; putative annotation: N/A; putative formula: C43H56N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8201:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326447 SCANS=4908 87.008301 35.0 89.024696 21.0 99.010399 20.0 100.6782 16.0 100.891899 13.0 101.022499 29.0 101.060799 999.0 102.066597 24.0 102.549698 16.0 103.879204 29.0 113.0243 42.0 119.033203 56.0 124.174896 18.0 125.786499 27.0 126.312798 16.0 143.031693 19.0 149.038696 14.0 178.357697 12.0 179.020996 21.0 179.0578 69.0 179.135406 24.0 210.993698 27.0 213.011307 12.0 223.023605 24.0 228.797104 21.0 249.067001 22.0 281.089294 28.0 288.0849 38.0 323.099701 929.0 324.074585 17.0 324.101105 19.0 337.146393 29.0 341.111694 187.0 342.110901 63.0 379.100586 12.0 414.207703 17.0 415.023804 27.0 424.30661 10.0 424.829193 12.0 425.167999 691.0 426.175415 30.0 509.224091 59.0 521.020813 34.0 851.348083 14.0 852.349426 11.0 866.416321 21.0 890.379272 18.0 914.184875 21.0 1277.533813 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326448 PEPMASS=475.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 296.0447 Da; putative annotation: N/A; putative formula: C16H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326448 SCANS=4909 59.013901 495.0 66.0839 50.0 66.763496 45.0 69.035103 56.0 71.013901 483.0 72.993202 65.0 78.959396 70.0 81.518501 42.0 83.014 44.0 85.029602 112.0 89.024597 391.0 101.024696 300.0 113.024498 166.0 119.034897 169.0 125.024399 64.0 143.035507 59.0 161.046005 122.0 179.050598 202.0 213.768494 139.0 235.055603 109.0 245.781998 43.0 246.793701 55.0 253.059998 83.0 266.613312 46.0 304.806396 125.0 361.672302 56.0 415.088104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326449 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 204.0903 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048145TP00_2Philic_P3A2_01_14252:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326449 SCANS=4910 17.3787 23.0 22.003201 33.0 28.047199 28.0 30.7894 15.0 34.970001 15.0 41.999401 37.0 62.2901 17.0 74.008797 112.0 87.020798 26.0 124.993103 17.0 158.061905 19.0 166.0168 39.0 170.989105 20.0 171.061005 51.0 178.922699 23.0 192.008408 21.0 192.049301 999.0 192.9823 15.0 193.052505 183.0 193.257004 14.0 193.921295 13.0 194.042007 19.0 195.049698 14.0 202.057602 17.0 205.054703 26.0 208.066895 21.0 222.035202 28.0 238.009003 19.0 255.598694 12.0 265.153992 23.0 285.978394 20.0 289.099609 102.0 290.108185 33.0 312.084412 18.0 317.036713 22.0 332.882812 25.0 333.092194 238.0 334.094604 42.0 335.091705 21.0 339.149109 34.0 351.216309 15.0 354.880402 18.0 363.306 23.0 371.061798 21.0 434.310089 17.0 451.008301 18.0 453.370911 22.0 482.295502 17.0 492.2034 13.0 535.133789 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326450 PEPMASS=433.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 238.2301 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:13074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326450 SCANS=4911 57.034401 58.0 59.013901 131.0 61.988098 64.0 70.097198 28.0 70.906502 85.0 71.013702 272.0 72.992798 57.0 75.008698 744.0 78.954597 35.0 78.9589 354.0 85.029198 101.0 87.0084 73.0 89.024101 38.0 96.4814 21.0 97.029099 25.0 99.008499 67.0 127.1847 29.0 129.019104 240.0 146.966095 46.0 152.995605 503.0 159.029602 43.0 162.839401 41.0 177.0401 256.0 208.402405 27.0 209.531693 26.0 248.318695 28.0 255.232498 490.0 256.237213 80.0 269.248291 43.0 333.944885 27.0 408.153687 29.0 433.280701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326451 PEPMASS=533.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:9457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326451 SCANS=4912 59.013199 154.0 63.251301 140.0 71.013298 194.0 78.704903 138.0 83.049896 289.0 89.024101 200.0 91.913498 360.0 96.112099 152.0 110.060699 146.0 112.985901 293.0 121.029503 341.0 126.550903 169.0 152.118896 181.0 165.055603 243.0 167.499405 179.0 177.055893 248.0 205.087402 592.0 233.877899 156.0 261.113403 266.0 300.999298 217.0 383.149902 999.0 384.153412 379.0 533.202881 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326452 PEPMASS=527.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 216.0398 Da; putative annotation: N/A; putative formula: C16H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326452 SCANS=4913 51.564499 39.0 51.844898 33.0 52.214199 35.0 52.570801 36.0 60.3316 44.0 61.633202 41.0 61.890598 40.0 71.013397 89.0 83.049896 266.0 84.904198 43.0 89.0242 92.0 93.034302 48.0 100.679802 50.0 102.657402 49.0 108.578499 44.0 111.891899 41.0 119.0355 46.0 121.029404 167.0 125.024597 48.0 127.139603 41.0 137.912796 53.0 166.860306 47.0 169.014297 121.0 169.048004 46.0 189.092102 250.0 205.086807 446.0 206.090698 43.0 217.605698 53.0 255.729797 46.0 268.408386 42.0 273.005188 51.0 309.113403 118.0 311.128693 999.0 312.131989 269.0 313.467407 51.0 329.847504 48.0 358.350586 45.0 392.143585 55.0 407.469788 45.0 433.551086 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326453 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 106.0514 Da; putative annotation: N/A; putative formula: H7N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326453 SCANS=4914 50.2267 42.0 55.0182 42.0 58.005299 69.0 59.013199 616.0 60.016399 51.0 61.0173 133.0 66.860001 44.0 71.013397 954.0 72.0168 126.0 72.992599 242.0 73.0177 279.0 73.0289 47.0 77.484001 44.0 83.013397 89.0 85.029099 320.0 87.0084 64.0 87.033501 83.0 89.024101 610.0 89.581902 47.0 90.027496 177.0 91.028297 338.0 93.034698 94.0 95.013802 61.0 96.412003 48.0 101.0242 452.0 102.027496 72.0 103.028999 179.0 113.024597 233.0 115.0289 102.0 119.034798 239.0 120.038696 55.0 120.602898 51.0 121.029503 364.0 121.039497 171.0 121.050201 277.0 123.045097 700.0 123.054703 209.0 129.340302 53.0 133.029602 104.0 161.045502 159.0 162.048203 75.0 163.049698 186.0 179.055496 89.0 181.060898 228.0 190.738602 64.0 285.041809 252.0 285.108185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326454 PEPMASS=565.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 242.02 Da; putative annotation: N/A; putative formula: C7H15O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person02_blood_youth_NEG:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326454 SCANS=4915 210.997696 15.0 211.0 22.0 211.002396 22.0 211.0047 15.0 241.008102 15.0 241.010895 19.0 241.013794 17.0 241.016602 10.0 280.0177 10.0 280.02121 14.0 280.024689 13.0 323.01181 38.0 323.016205 229.0 323.020599 577.0 323.024994 912.0 323.029388 999.0 323.033813 772.0 323.038086 399.0 323.042511 112.0 324.019104 13.0 324.023499 31.0 324.027893 47.0 324.032288 49.0 324.036804 36.0 324.041199 17.0 384.97821 17.0 384.983887 21.0 384.989594 19.0 384.9953 11.0 402.990692 15.0 402.996796 17.0 403.002899 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326455 PEPMASS=661.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.2357 Da; putative annotation: N/A; putative formula: C34H30N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326455 SCANS=4916 51.309601 187.0 51.481098 234.0 56.313 220.0 59.013 660.0 60.111599 196.0 60.345501 224.0 65.559898 195.0 71.013199 615.0 71.405098 187.0 77.7855 205.0 85.028999 262.0 89.024101 853.0 89.407501 194.0 101.024399 371.0 113.024498 439.0 119.034599 343.0 133.2509 269.0 140.816406 236.0 179.057098 340.0 615.283997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326456 PEPMASS=386.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.6062 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-02984_NEG:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326456 SCANS=4917 52.800098 39.0 56.711899 52.0 58.561401 41.0 59.0135 161.0 60.3452 42.0 71.013702 158.0 73.931999 44.0 74.7351 46.0 81.737999 43.0 83.3517 46.0 85.188004 45.0 89.024498 506.0 92.928101 999.0 94.925201 936.0 96.922203 107.0 98.879097 50.0 100.231201 47.0 101.024696 174.0 109.416801 50.0 113.024597 111.0 119.035103 242.0 120.665001 45.0 121.25 52.0 143.034897 55.0 144.373703 46.0 150.886597 207.0 152.883804 519.0 154.8806 129.0 174.308304 54.0 179.056305 220.0 183.471603 50.0 207.688004 291.0 210.842804 213.0 212.839493 88.0 233.479904 55.0 242.090897 48.0 270.797302 58.0 301.118896 111.0 341.108307 304.0 370.906799 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326457 PEPMASS=1205.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 921.2517 Da; putative annotation: N/A; putative formula: C59H43N3O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_Z:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326457 SCANS=4918 51.7957 12.0 52.0201 10.0 52.272099 12.0 58.661098 10.0 63.9618 73.0 64.969498 74.0 133.515396 12.0 139.994293 33.0 141.001602 444.0 151.458496 14.0 157.945496 12.0 164.075195 59.0 175.555298 14.0 178.784698 13.0 198.059402 489.0 199.063004 14.0 211.411499 13.0 240.106903 82.0 241.440399 15.0 284.096191 999.0 285.099487 72.0 591.18103 242.0 768.580322 16.0 781.718201 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326458 PEPMASS=825.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 646.6035 Da; putative annotation: N/A; putative formula: C42H74N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326458 SCANS=4919 59.012798 999.0 60.0159 48.0 71.012802 594.0 72.016098 37.0 72.991997 13.0 85.028603 33.0 87.007797 14.0 88.039398 13.0 89.023499 905.0 90.026802 48.0 95.013 31.0 101.023697 636.0 102.027 54.0 113.023697 261.0 114.027298 28.0 119.034302 227.0 120.038002 32.0 131.034195 28.0 143.035294 27.0 161.045593 26.0 179.056702 13.0 237.221695 12.0 278.248901 47.0 279.252991 33.0 280.264801 15.0 281.247894 38.0 282.251495 15.0 335.332214 33.0 336.299713 10.0 336.336487 25.0 337.347992 31.0 338.35141 29.0 363.3284 34.0 364.329498 32.0 384.356201 13.0 407.372101 31.0 408.383698 41.0 409.387604 16.0 617.610779 13.0 644.597473 39.0 645.604614 242.0 663.618286 64.0 724.129883 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326459 PEPMASS=451.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of chenodeoxycholic acid CollisionEnergy:205060 (delta mass: 60.0649 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:28M.N9:scan:5952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326459 SCANS=4920 327.26059 13.0 327.267914 42.0 329.284912 36.0 329.294098 12.0 343.260986 37.0 343.264709 33.0 345.279114 131.0 345.290497 19.0 345.296112 17.0 345.299988 12.0 347.295502 83.0 347.310699 16.0 355.264191 48.0 389.267792 10.0 391.283508 999.0 392.281189 19.0 392.289215 41.0 392.299286 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326460 PEPMASS=475.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.1943 Da; putative annotation: N/A; putative formula: C17H32S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_85NEG:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326460 SCANS=4921 58.124901 26.0 58.773701 26.0 65.847298 27.0 71.014 49.0 72.993202 36.0 75.886703 28.0 85.0299 329.0 95.014503 129.0 101.024597 39.0 102.901497 26.0 109.087303 30.0 109.469803 24.0 113.025002 999.0 129.000504 23.0 131.0354 72.0 133.014496 31.0 143.108398 66.0 160.306702 26.0 173.475098 38.0 175.025803 418.0 188.073105 155.0 193.036407 67.0 257.233398 31.0 281.047302 33.0 299.104004 44.0 299.187805 157.0 367.807495 30.0 395.171997 50.0 415.717499 32.0 475.222412 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326461 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 38.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326461 SCANS=4922 50.279598 35.0 50.860001 32.0 59.012501 368.0 60.555199 36.0 63.253399 33.0 71.012497 233.0 71.819801 40.0 73.929298 41.0 75.237396 37.0 89.023201 580.0 93.1912 37.0 98.013901 44.0 101.023102 172.0 113.023399 77.0 115.647697 43.0 119.033997 185.0 132.297806 37.0 141.251404 42.0 161.044693 72.0 179.055405 183.0 217.029999 176.0 218.032394 51.0 248.951996 45.0 279.895294 40.0 298.545685 38.0 328.691711 41.0 341.109314 999.0 342.113312 321.0 343.115295 155.0 379.08371 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326462 PEPMASS=569.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 390.277 Da; putative annotation: N/A; putative formula: C24H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:7717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326462 SCANS=4923 59.013901 787.0 63.3727 321.0 71.014099 219.0 85.0298 95.0 89.0243 187.0 101.024498 195.0 113.024803 163.0 119.035202 89.0 162.839493 143.0 390.27359 254.0 406.267609 106.0 407.279388 306.0 408.284393 999.0 512.268005 320.0 569.328308 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326463 PEPMASS=319.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 151.0633 Da; putative annotation: N/A; putative formula: C8H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D1_151:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326463 SCANS=4924 92.050201 42.0 107.037498 35.0 108.0383 18.0 108.045403 289.0 120.045998 50.0 121.053497 34.0 122.024498 24.0 122.061096 205.0 136.040298 32.0 138.056 999.0 148.040298 20.0 150.056107 262.0 152.071198 17.0 166.050995 70.0 168.051804 18.0 168.066605 532.0 271.108185 116.0 289.118011 16.0 301.120605 18.0 319.129913 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326464 PEPMASS=435.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.1003 Da; putative annotation: N/A; putative formula: C12H21O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326464 SCANS=4925 52.030899 16.0 68.588303 14.0 71.0131 51.0 72.992302 51.0 75.0522 13.0 85.028999 345.0 85.6465 15.0 87.008202 14.0 89.023804 26.0 89.761902 14.0 95.013298 178.0 103.003098 17.0 113.023697 999.0 114.026802 35.0 115.002701 38.0 116.099998 15.0 116.387497 14.0 117.3759 14.0 123.047401 15.0 123.931602 14.0 131.034195 23.0 133.013 59.0 136.074493 13.0 148.766205 16.0 148.776093 19.0 148.797806 23.0 148.809097 16.0 157.013 24.0 173.471603 32.0 175.023804 416.0 177.127594 158.0 193.034195 33.0 208.358002 17.0 221.116592 41.0 231.896103 14.0 259.8591 16.0 266.315796 14.0 304.672607 16.0 386.471802 17.0 397.148499 333.0 399.153107 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326465 PEPMASS=951.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 772.3482 Da; putative annotation: N/A; putative formula: C46H52N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:9361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326465 SCANS=4926 59.013199 305.0 71.013298 240.0 71.015198 18.0 74.961601 17.0 80.705803 15.0 83.049797 228.0 85.029198 25.0 87.008499 32.0 89.021301 34.0 89.024101 753.0 91.914299 34.0 93.0345 27.0 98.029602 15.0 101.0243 186.0 108.6455 16.0 113.024399 200.0 118.8908 16.0 119.035004 242.0 131.035202 33.0 143.035294 58.0 149.0457 39.0 153.678604 17.0 161.045807 42.0 179.056107 299.0 186.859695 18.0 189.092102 989.0 190.095505 102.0 199.575195 16.0 199.717102 16.0 231.830994 17.0 235.424393 18.0 242.711304 19.0 265.26239 17.0 285.676697 17.0 287.987701 16.0 295.116791 36.0 295.133789 999.0 295.151215 21.0 296.137299 158.0 299.301788 17.0 301.001007 16.0 311.969086 17.0 328.962494 17.0 404.123108 18.0 473.079498 21.0 621.10321 18.0 726.991699 17.0 761.28479 24.0 773.749084 20.0 863.27533 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326466 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326466 SCANS=4927 59.013302 300.0 66.3116 15.0 71.013397 268.0 78.958603 59.0 81.359001 15.0 85.029198 36.0 87.008598 33.0 89.0242 615.0 90.027298 21.0 91.463203 14.0 91.913498 32.0 95.013397 15.0 101.0243 204.0 110.985298 286.0 113.024498 194.0 119.035004 204.0 120.123398 16.0 122.82 16.0 131.035095 57.0 133.014008 37.0 137.079697 15.0 140.718994 17.0 141.005905 15.0 143.035095 71.0 144.038498 22.0 149.045502 35.0 149.624802 15.0 152.995605 29.0 161.045395 78.0 179.056 320.0 180.059799 16.0 185.015396 14.0 185.021896 999.0 186.025406 68.0 187.035797 39.0 191.056 371.0 191.064697 27.0 192.059204 27.0 197.022202 43.0 207.227097 17.0 215.0327 213.0 217.029602 46.0 220.036606 17.0 237.779907 18.0 265.561615 16.0 267.071991 21.0 295.538208 17.0 341.10849 615.0 342.112396 110.0 377.0849 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326467 PEPMASS=459.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 230.0175 Da; putative annotation: N/A; putative formula: C7H6N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC1:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326467 SCANS=4928 78.958504 368.0 86.025902 21.0 96.968498 146.0 102.055901 30.0 128.035004 225.0 138.978897 140.0 145.059799 18.0 146.033997 27.0 146.045593 54.0 153.071106 82.0 155.082993 18.0 166.060593 19.0 180.098206 20.0 196.064407 21.0 201.088806 37.0 201.123703 26.0 210.999207 415.0 214.155807 22.0 225.052597 22.0 226.116898 22.0 227.105392 84.0 228.126801 34.0 229.011703 999.0 232.093201 23.0 271.134888 98.0 281.130188 12.0 282.080292 112.0 298.136597 26.0 299.13559 64.0 312.15329 78.0 325.183685 40.0 326.099091 27.0 330.160614 27.0 343.138 27.0 344.135498 14.0 361.052887 49.0 361.100006 42.0 361.143799 98.0 361.164307 28.0 385.200897 44.0 415.152313 136.0 441.145813 31.0 441.179688 47.0 441.197388 93.0 458.57489 63.0 459.111908 32.0 459.122009 48.0 459.172089 230.0 459.207611 625.0 459.248413 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326468 PEPMASS=473.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 280.0715 Da; putative annotation: N/A; putative formula: C6H8N12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:7769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326468 SCANS=4929 51.294399 20.0 52.9883 17.0 59.012402 223.0 59.0158 23.0 61.9869 23.0 70.350403 19.0 71.012604 86.0 72.9916 202.0 73.028198 72.0 78.958 24.0 85.027802 141.0 89.022797 118.0 95.012604 39.0 100.902397 20.0 101.022797 81.0 103.002098 125.0 105.476601 15.0 106.570999 18.0 113.022697 437.0 131.033798 78.0 133.0121 35.0 141.015503 28.0 145.085403 42.0 152.994003 44.0 157.012802 55.0 163.0242 19.0 167.366806 21.0 175.023499 97.0 193.0336 999.0 217.001801 47.0 223.314606 26.0 227.088699 45.0 253.085205 156.0 342.997498 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326469 PEPMASS=656.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 481.4519 Da; putative annotation: N/A; putative formula: C31H55N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326469 SCANS=4930 53.089298 57.0 57.033501 147.0 57.691002 67.0 58.141899 58.0 59.012798 225.0 65.072998 61.0 65.276604 61.0 65.897102 62.0 69.033501 186.0 69.973602 62.0 71.012901 178.0 71.046898 63.0 72.992104 241.0 74.141899 85.0 74.324997 63.0 75.007698 244.0 75.892799 58.0 77.498497 73.0 85.028503 658.0 87.007698 561.0 95.012802 170.0 99.007797 839.0 109.389999 77.0 112.984703 676.0 113.023399 999.0 114.605904 59.0 116.360703 77.0 119.458 70.0 129.018494 71.0 131.033905 71.0 157.013702 306.0 170.489197 75.0 175.024994 66.0 180.972595 122.0 184.066299 72.0 209.372192 108.0 209.383804 187.0 248.960403 166.0 296.235596 65.0 303.502106 129.0 316.947693 75.0 319.776398 66.0 327.062592 66.0 451.627686 65.0 497.687592 73.0 498.454102 140.0 499.460999 70.0 568.324097 65.0 656.476624 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326470 PEPMASS=840.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 175.0963 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326470 SCANS=4931 89.0242 76.0 101.0242 89.0 113.024101 48.0 119.034897 35.0 125.024101 22.0 131.034698 16.0 131.045898 29.0 131.070801 12.0 131.082397 583.0 132.085602 13.0 143.034805 65.0 161.045395 68.0 173.547195 61.0 174.088196 288.0 179.056 260.0 203.056 24.0 221.066498 75.0 281.089111 11.0 285.081909 15.0 305.084503 12.0 323.098206 43.0 341.108887 115.0 383.059601 11.0 383.119598 528.0 384.122009 29.0 425.131287 21.0 443.140289 45.0 485.150696 70.0 503.161194 27.0 545.172974 78.0 605.194519 34.0 665.214111 999.0 666.218201 103.0 840.31012 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326471 PEPMASS=635.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 318.0687 Da; putative annotation: N/A; putative formula: C15H16N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_GA6_01_3200:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326471 SCANS=4932 87.380798 20.0 97.5037 15.0 98.5158 19.0 107.308296 11.0 107.402199 12.0 114.084702 18.0 123.0466 99.0 124.0159 99.0 136.990204 19.0 138.034103 26.0 138.767502 15.0 139.040695 198.0 149.023895 291.0 152.008804 70.0 156.035202 11.0 164.007095 19.0 164.757706 22.0 165.019897 289.0 165.059998 11.0 166.0233 58.0 167.034897 534.0 177.019302 50.0 178.997299 218.0 181.065796 15.0 183.0327 12.0 189.059006 16.0 191.035904 10.0 193.013794 384.0 194.021805 69.0 195.028397 382.0 196.056198 14.0 201.006607 34.0 202.076294 15.0 226.011597 46.0 227.035995 26.0 232.034103 11.0 240.041794 18.0 255.036194 17.0 268.998596 11.0 271.061493 23.0 273.108704 20.0 283.305695 11.0 289.073212 999.0 290.104004 11.0 299.023712 19.0 299.058014 482.0 300.020508 30.0 302.111389 17.0 317.070312 573.0 318.072113 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326472 PEPMASS=663.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulochrin (delta mass: 332.0926 Da; putative annotation: N/A; putative formula: C16H17N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3120:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326472 SCANS=4933 85.384598 11.0 105.033699 98.0 106.715302 10.0 148.190002 19.0 149.024094 952.0 149.933701 25.0 164.225601 21.0 166.022003 17.0 167.035095 21.0 181.051697 233.0 193.010406 15.0 225.049698 37.0 239.033798 38.0 240.045395 149.0 267.026611 14.0 299.056702 999.0 331.081909 654.0 331.302612 10.0 332.11499 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326473 PEPMASS=265.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326473 SCANS=4934 55.321499 74.0 59.012501 570.0 71.012497 399.0 72.991699 600.0 73.028 154.0 73.823402 74.0 75.007301 95.0 85.028099 446.0 89.023003 326.0 91.7995 82.0 91.804497 110.0 96.958801 999.0 101.022903 188.0 103.001999 162.0 107.008698 81.0 113.023102 682.0 113.580002 92.0 113.764297 88.0 131.0336 114.0 133.013 136.0 147.081207 90.0 193.0345 330.0 200.059204 102.0 216.989594 113.0 246.283203 102.0 265.056702 134.0 265.148499 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326474 PEPMASS=567.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.1035 Da; putative annotation: N/A; putative formula: C20H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326474 SCANS=4935 54.387699 10.0 56.545601 11.0 57.0345 14.0 58.512402 12.0 59.013699 85.0 59.433701 11.0 62.1954 11.0 71.013702 47.0 75.008499 44.0 85.029503 175.0 86.906502 13.0 87.008598 14.0 95.013802 57.0 99.008698 93.0 103.003601 61.0 113.024399 999.0 113.032501 23.0 115.003403 27.0 117.018997 67.0 118.6213 14.0 129.019302 52.0 139.877197 17.0 157.014496 29.0 175.024704 371.0 181.020599 43.0 184.288803 12.0 196.025299 25.0 196.043701 757.0 237.272293 18.0 241.714905 15.0 282.989197 21.0 350.070709 27.0 354.063599 14.0 372.075714 521.0 372.123901 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326475 PEPMASS=465.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 290.1728 Da; putative annotation: N/A; putative formula: C14H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326475 SCANS=4936 51.688499 13.0 51.690601 50.0 54.271599 12.0 56.437401 13.0 57.034302 16.0 59.013401 65.0 71.013802 149.0 72.992798 50.0 73.029297 36.0 75.0047 16.0 75.008598 229.0 75.9412 14.0 76.947304 14.0 85.024902 18.0 85.029503 221.0 87.008202 48.0 89.0243 43.0 92.064102 18.0 95.013702 36.0 99.008698 101.0 101.024101 63.0 103.003403 29.0 111.008202 19.0 113.016197 21.0 113.024399 938.0 113.030197 10.0 113.344803 14.0 114.573502 16.0 115.003502 26.0 120.862801 14.0 129.019104 34.0 133.014008 36.0 133.065399 40.0 137.401199 15.0 150.198303 14.0 157.015106 47.0 161.045395 42.0 173.044998 16.0 175.024704 275.0 184.602203 14.0 193.034897 27.0 221.119598 17.0 273.925812 15.0 289.074097 25.0 289.106506 69.0 289.165985 45.0 397.150208 89.0 401.181885 18.0 405.180298 17.0 465.198395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326476 PEPMASS=516.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 216.0142 Da; putative annotation: N/A; putative formula: C6N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326476 SCANS=4937 56.303501 12.0 59.0135 28.0 60.3713 10.0 62.4147 10.0 68.369202 10.0 71.013702 24.0 72.993103 59.0 73.029404 12.0 84.765602 11.0 85.029198 21.0 89.0243 53.0 96.960098 43.0 101.024399 31.0 103.0037 44.0 113.024498 99.0 129.019699 24.0 131.035004 54.0 133.014297 15.0 134.7827 12.0 138.970596 35.0 160.952698 14.0 169.679199 13.0 193.017303 22.0 193.035294 527.0 198.992004 116.0 220.973999 50.0 259.013611 31.0 282.029114 31.0 300.012207 18.0 300.039612 999.0 516.064575 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326477 PEPMASS=649.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.1283 Da; putative annotation: N/A; putative formula: C23H26N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326477 SCANS=4938 57.0341 15.0 59.013599 70.0 71.013603 19.0 75.008598 68.0 85.024902 13.0 85.029404 144.0 87.008499 21.0 92.063202 18.0 95.013901 55.0 99.008598 80.0 103.003601 58.0 113.024399 850.0 115.003502 22.0 117.0196 43.0 129.019302 31.0 148.040207 191.0 148.050598 12.0 157.014496 32.0 175.024704 332.0 175.040298 15.0 218.997604 19.0 306.062988 13.0 324.038696 19.0 324.072388 999.0 380.043396 41.0 467.0737 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326478 PEPMASS=661.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 486.2454 Da; putative annotation: N/A; putative formula: C29H34N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326478 SCANS=4939 57.0341 15.0 59.013401 48.0 71.013702 74.0 72.992897 18.0 75.008598 30.0 81.281403 14.0 85.029404 131.0 92.063004 15.0 95.013603 59.0 99.008797 50.0 103.003403 93.0 113.016197 30.0 113.024399 999.0 113.032501 31.0 117.019203 27.0 129.019501 33.0 130.9776 13.0 133.014603 19.0 143.107697 344.0 153.016998 21.0 154.996902 19.0 165.091797 110.0 175.024704 479.0 175.0401 22.0 193.035004 134.0 194.983093 14.0 215.017395 29.0 225.110107 22.0 309.204315 125.0 319.139801 295.0 341.122589 89.0 406.873291 15.0 457.204407 15.0 485.236206 111.0 517.155273 43.0 661.269226 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326479 PEPMASS=391.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 200.1315 Da; putative annotation: N/A; putative formula: C13H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326479 SCANS=4940 57.033501 48.0 59.012798 48.0 65.832001 21.0 69.650597 20.0 71.012703 29.0 73.028397 41.0 75.007599 19.0 78.957901 26.0 85.028397 999.0 90.795799 21.0 93.503998 22.0 96.9589 33.0 99.007401 24.0 103.810204 20.0 113.0233 34.0 115.943497 22.0 124.897697 25.0 129.018295 51.0 133.028503 257.0 141.018295 50.0 145.6371 24.0 147.0289 237.0 156.598907 20.0 157.770996 19.0 161.0233 23.0 169.011002 27.0 169.019302 19.0 173.008499 27.0 177.018494 149.0 186.355499 19.0 191.018997 726.0 191.297302 20.0 201.016205 216.0 205.939499 24.0 213.001007 480.0 217.011597 31.0 247.145493 26.0 249.123703 29.0 255.012497 24.0 273.124603 132.0 303.048096 28.0 323.134399 46.0 327.132996 27.0 345.144501 74.0 347.037811 42.0 363.155914 25.0 373.140411 75.0 391.02951 25.0 391.151215 203.0 391.205688 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326480 PEPMASS=855.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 514.3224 Da; putative annotation: N/A; putative formula: C32H43N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326480 SCANS=4941 67.124603 16.0 71.012802 33.0 71.297997 15.0 83.005798 15.0 89.0233 84.0 92.8629 16.0 97.459198 13.0 114.306396 16.0 119.033897 35.0 147.543106 15.0 157.0923 15.0 161.044693 22.0 162.680603 19.0 179.055298 105.0 189.626999 18.0 303.499908 71.0 303.52121 22.0 341.108185 999.0 387.114502 208.0 611.748413 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326481 PEPMASS=457.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.0065 Da; putative annotation: N/A; putative formula: C12H6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326481 SCANS=4942 59.012798 999.0 71.012802 458.0 71.364197 49.0 73.085197 51.0 80.037498 52.0 84.841904 48.0 85.028397 121.0 89.0233 933.0 96.959198 51.0 98.436401 50.0 101.023399 416.0 113.023201 329.0 117.827904 59.0 119.033997 439.0 135.365906 49.0 143.033997 85.0 151.003006 75.0 152.010696 85.0 161.044601 189.0 171.115295 63.0 179.055206 537.0 180.006104 62.0 195.885605 58.0 208.000198 512.0 209.030197 134.0 214.479904 58.0 216.307404 160.0 234.645599 53.0 241.002502 57.0 272.2034 56.0 279.594299 53.0 279.711304 56.0 303.503601 82.0 371.061615 664.0 413.072113 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326482 PEPMASS=382.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 208.0592 Da; putative annotation: N/A; putative formula: C8H16O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326482 SCANS=4943 114.055 116.0 128.044098 92.0 130.065002 372.0 174.055206 999.0 179.050995 36.0 275.77771 135.0 346.119598 51.0 382.234985 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326483 PEPMASS=499.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 158.0682 Da; putative annotation: N/A; putative formula: C8H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:4511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326483 SCANS=4944 52.883499 18.0 55.301399 18.0 57.865002 18.0 59.013199 38.0 66.718498 18.0 71.013397 53.0 75.918503 18.0 85.884804 20.0 89.024101 133.0 94.213501 19.0 101.0243 70.0 104.6922 18.0 113.024399 50.0 119.035202 48.0 119.489502 20.0 157.061707 889.0 161.045593 31.0 179.055801 65.0 228.954193 20.0 239.388596 21.0 281.121796 22.0 332.303314 19.0 341.108398 999.0 415.854889 23.0 499.178589 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326484 PEPMASS=241.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 131.9701 Da; putative annotation: N/A; putative formula: C4H4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:22_Schmitt_Kopplin_A45M_Neg_MS2_3_28_07_2021:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326484 SCANS=4945 65.0028 22.0 65.808197 22.0 65.818199 22.0 66.024498 22.0 66.0261 22.0 66.029404 22.0 66.034401 999.0 66.038597 255.0 66.041 162.0 66.042702 69.0 66.044403 47.0 66.045998 22.0 66.046799 22.0 66.265099 22.0 66.270897 22.0 66.429703 22.0 66.449699 22.0 66.545303 22.0 66.847 22.0 66.871201 22.0 66.938004 22.0 66.9505 22.0 67.064903 22.0 67.539597 22.0 68.228203 22.0 71.015602 22.0 71.253998 22.0 72.040802 22.0 80.965797 22.0 94.036301 22.0 94.984703 22.0 97.030296 22.0 98.087601 22.0 109.849503 22.0 110.025002 289.0 110.0271 133.0 154.010696 44.0 154.015701 200.0 165.999603 22.0 180.103394 22.0 181.159393 22.0 181.998093 22.0 182.061493 22.0 184.031494 22.0 197.998093 22.0 198.002396 22.0 198.008194 22.0 225.148804 22.0 242.060104 22.0 242.183899 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326485 PEPMASS=391.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.1368 Da; putative annotation: N/A; putative formula: C12H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:5077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326485 SCANS=4946 71.014099 80.0 72.993202 30.0 73.029602 17.0 75.008904 21.0 85.0299 409.0 89.024597 25.0 95.014397 156.0 99.009102 28.0 101.024696 23.0 103.003998 24.0 113.025002 999.0 115.003998 26.0 117.019897 11.0 129.020096 11.0 131.035797 39.0 133.015106 46.0 153.129395 300.0 157.014893 20.0 175.025803 276.0 193.036606 24.0 215.130295 533.0 391.164001 169.0 391.193909 16.0 391.272003 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326486 PEPMASS=630.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 324.2308 Da; putative annotation: N/A; putative formula: C20H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m32:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326486 SCANS=4947 58.024799 63.0 74.019699 138.0 78.954803 82.0 79.953003 31.0 86.0214 45.0 86.988197 15.0 87.053703 28.0 89.999802 14.0 96.959099 15.0 97.039703 16.0 99.055496 115.0 101.071198 20.0 116.016701 15.0 124.006599 27.0 125.034897 19.0 127.050598 20.0 128.0345 313.0 129.037292 16.0 135.030594 18.0 135.055695 38.0 141.065796 33.0 143.045395 447.0 144.048492 21.0 145.060806 24.0 146.045303 45.0 152.994995 22.0 153.065796 45.0 160.006607 142.0 166.097595 16.0 167.045593 37.0 167.082199 21.0 177.033401 51.0 179.045502 94.0 181.060898 15.0 210.087799 81.0 242.0784 16.0 254.078003 163.0 272.088806 278.0 273.0914 36.0 288.065887 97.0 306.076599 999.0 307.078888 124.0 308.073792 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326487 PEPMASS=761.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 586.2799 Da; putative annotation: N/A; putative formula: C26H38N10O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_55NEG:scan:5587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326487 SCANS=4948 71.014198 24.0 85.029999 366.0 95.014503 131.0 101.0252 19.0 103.004204 10.0 113.0252 999.0 115.004204 11.0 120.082703 61.0 122.061996 44.0 131.035904 37.0 133.015106 14.0 166.088394 11.0 175.026199 338.0 213.105103 43.0 238.113098 20.0 239.121307 13.0 241.136597 53.0 243.152496 23.0 253.136795 321.0 255.152496 16.0 285.127014 395.0 287.142609 93.0 374.226898 35.0 418.217407 47.0 462.207306 18.0 585.276672 177.0 761.310425 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326488 PEPMASS=552.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.0282 Da; putative annotation: N/A; putative formula: C18H7N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_164NEG:scan:5243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326488 SCANS=4949 51.033501 12.0 51.189999 15.0 58.158199 12.0 58.632198 12.0 60.1591 12.0 62.897099 10.0 71.014198 86.0 72.9935 58.0 73.0298 18.0 76.411903 12.0 78.959396 12.0 85.029999 324.0 87.009201 40.0 89.024803 27.0 89.902 11.0 90.666603 13.0 95.014503 124.0 99.009201 18.0 100.492203 11.0 103.004601 13.0 113.025101 999.0 114.028603 23.0 115.004501 60.0 115.029503 15.0 129.020203 38.0 131.035706 35.0 133.015106 44.0 137.668793 11.0 145.0672 11.0 150.039307 38.0 152.028198 21.0 154.025497 83.0 157.015396 28.0 173.473999 38.0 175.026093 599.0 176.029602 23.0 177.030899 13.0 193.036697 16.0 196.691101 12.0 197.151993 12.0 262.049103 21.0 264.045288 171.0 359.162598 12.0 484.069489 311.0 492.350006 187.0 507.305389 12.0 538.624084 12.0 552.057617 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326489 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 17.beta.-Estradiol 3-.beta.-D-glucuronide (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326489 SCANS=4950 53.843899 38.0 57.033199 60.0 59.012299 349.0 71.012001 274.0 72.9916 130.0 73.028198 79.0 75.007301 290.0 85.027901 764.0 87.007202 132.0 89.022797 115.0 95.012398 160.0 99.007401 206.0 103.002296 94.0 109.027397 63.0 113.022797 679.0 115.002098 77.0 117.017899 55.0 118.121696 50.0 129.018204 73.0 131.033997 62.0 175.024307 81.0 175.549393 49.0 301.180115 58.0 331.082397 72.0 331.122986 83.0 331.190399 999.0 507.231812 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326490 PEPMASS=491.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 316.2043 Da; putative annotation: N/A; putative formula: C13H28N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:6132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326490 SCANS=4951 51.6549 93.0 55.3563 93.0 57.033199 124.0 59.012299 369.0 71.012398 319.0 75.007401 237.0 85.028198 908.0 87.007896 199.0 95.012398 250.0 99.007202 219.0 103.002296 128.0 113.023003 999.0 117.018402 108.0 149.019897 114.0 170.355698 125.0 171.979401 121.0 175.024506 218.0 203.035202 111.0 219.388504 112.0 302.924896 126.0 315.195892 571.0 406.979004 123.0 491.226807 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326491 PEPMASS=343.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.0685 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:2866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326491 SCANS=4952 55.126099 128.0 59.012001 282.0 68.9412 125.0 71.012299 386.0 75.583099 130.0 89.023003 516.0 89.055298 130.0 92.110703 303.0 95.099998 139.0 101.023003 233.0 102.655296 133.0 113.023598 230.0 119.033501 342.0 128.190201 141.0 135.065506 211.0 156.773102 138.0 161.044601 225.0 206.508804 164.0 209.648499 145.0 273.336395 173.0 297.118408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326492 PEPMASS=620.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4687 - 40.0 eV (delta mass: 353.0996 Da; putative annotation: N/A; putative formula: C12H24N3O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326492 SCANS=4953 51.748402 30.0 53.3899 30.0 60.1311 31.0 64.549202 37.0 67.977798 38.0 71.078102 30.0 71.672699 35.0 84.008797 149.0 85.004097 34.0 90.5466 31.0 91.863701 35.0 92.025299 184.0 107.008003 36.0 126.0308 44.0 133.619797 34.0 135.031296 999.0 158.939896 38.0 169.639999 37.0 198.397995 41.0 267.074493 233.0 283.146698 37.0 517.618225 41.0 613.358826 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326493 PEPMASS=505.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 79.967 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_cell_15_MSMS:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326493 SCANS=4954 57.810398 66.0 62.979301 70.0 75.432098 65.0 78.959099 999.0 89.206497 66.0 158.925507 316.0 163.223099 63.0 225.863907 71.0 291.017914 64.0 391.123901 74.0 437.4021 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326494 PEPMASS=1496.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00241 PG 34:1 (delta mass: 748.5254 Da; putative annotation: N/A; putative formula: C40H77O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-3_Neg_high:scan:6083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326494 SCANS=4955 152.992599 23.0 152.993607 35.0 152.994598 38.0 152.995697 30.0 178.2845 42.0 178.285797 73.0 178.287094 100.0 178.288406 82.0 178.289597 46.0 255.224396 33.0 255.226593 119.0 255.228699 227.0 255.230896 331.0 255.233093 297.0 255.235306 184.0 255.237503 79.0 255.2397 22.0 281.228607 37.0 281.23111 25.0 281.236206 30.0 281.238708 104.0 281.241211 360.0 281.243713 685.0 281.246307 999.0 281.24881 901.0 281.251312 557.0 281.253906 240.0 281.256409 66.0 283.602905 23.0 349.844299 23.0 391.21991 37.0 391.223999 45.0 391.22821 24.0 483.259796 33.0 483.265503 56.0 483.27121 66.0 483.276886 46.0 483.282593 25.0 562.028503 22.0 747.473877 57.0 747.484924 212.0 747.495789 482.0 747.506775 775.0 747.517822 840.0 747.528687 569.0 747.539673 295.0 747.55072 87.0 747.561707 25.0 1055.090332 25.0 1055.108643 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326495 PEPMASS=547.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 84.1515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:12600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326495 SCANS=4956 89.023003 56.0 101.023102 28.0 121.028397 12.0 131.033707 50.0 149.044296 78.0 151.002502 75.0 163.002701 17.0 178.997604 42.0 191.055496 35.0 226.026703 12.0 227.034698 10.0 243.029495 54.0 245.044296 10.0 254.022202 22.0 255.0298 159.0 271.024902 375.0 272.032104 17.0 300.027496 947.0 301.035187 356.0 311.100006 11.0 384.990204 11.0 463.088593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326496 PEPMASS=694.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 347.0571 Da; putative annotation: N/A; putative formula: C17H18NOPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326496 SCANS=4957 78.957497 864.0 96.968002 322.0 134.045807 24.0 135.0298 65.0 138.978607 25.0 150.978302 52.0 167.019196 19.0 173.9646 15.0 192.988998 17.0 210.999405 88.0 220.621002 22.0 288.639099 12.0 346.00531 16.0 346.053894 408.0 347.037109 999.0 348.041107 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326497 PEPMASS=1020.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 845.787 Da; putative annotation: N/A; putative formula: C60H99N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326497 SCANS=4958 71.012398 32.0 75.007301 57.0 85.027901 278.0 87.007004 18.0 89.022797 12.0 95.012199 123.0 99.007103 92.0 103.001999 63.0 110.939301 97.0 112.936302 103.0 113.022697 999.0 113.046997 14.0 114.026001 32.0 114.933296 19.0 115.0019 20.0 117.017601 39.0 129.017395 28.0 157.012299 24.0 175.022995 384.0 286.970886 231.0 287.973785 11.0 288.968109 253.0 289.971405 11.0 290.96579 48.0 322.947998 163.0 324.945007 358.0 325.949097 14.0 326.942291 138.0 382.901001 20.0 384.899902 15.0 668.887329 14.0 670.882385 301.0 671.88562 29.0 672.879211 735.0 673.88147 35.0 674.876221 326.0 675.880127 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326498 PEPMASS=611.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0482 Da; putative annotation: N/A; putative formula: C12H12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:10277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326498 SCANS=4959 51.053799 112.0 51.2388 90.0 51.985298 108.0 57.9977 99.0 67.7966 105.0 71.013298 147.0 75.983299 117.0 83.050003 259.0 89.0242 142.0 91.913696 177.0 92.1287 113.0 100.238503 114.0 103.529999 109.0 109.029602 161.0 109.706398 118.0 121.029602 414.0 176.010498 124.0 179.071503 196.0 189.092194 276.0 195.066605 145.0 205.087006 999.0 211.026794 116.0 211.134094 142.0 215.740402 135.0 242.443695 123.0 256.038788 168.0 301.056091 183.0 311.128998 951.0 327.124115 651.0 461.123596 334.0 536.142273 149.0 539.583679 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326499 PEPMASS=782.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Linearoside (Gentiana) (delta mass: 261.1116 Da; putative annotation: N/A; putative formula: C13H15N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326499 SCANS=4960 119.047798 20.0 163.038895 273.0 164.042099 18.0 195.065506 65.0 297.114014 81.0 298.11731 10.0 313.104889 17.0 315.124512 101.0 339.085205 36.0 357.116302 37.0 358.121307 10.0 359.112488 49.0 477.176514 12.0 519.15033 75.0 520.154724 18.0 521.166809 999.0 522.171875 190.0 523.175415 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326500 PEPMASS=439.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326500 SCANS=4961 57.034599 45.0 59.013901 835.0 62.899601 20.0 64.3993 21.0 67.018898 26.0 67.1381 21.0 68.998398 38.0 69.0345 51.0 71.0103 46.0 71.013901 489.0 71.246803 19.0 72.992996 80.0 73.029602 238.0 73.242798 20.0 75.008797 224.0 83.013901 38.0 85.029602 331.0 87.008797 157.0 89.024498 307.0 89.254097 21.0 95.013901 47.0 99.009003 136.0 99.015297 20.0 101.024399 240.0 103.0401 74.0 113.024399 290.0 115.004097 28.0 115.0401 44.0 119.035202 75.0 121.029503 999.0 125.024498 49.0 127.819 22.0 128.467499 22.0 129.019196 38.0 131.0354 61.0 141.311295 23.0 143.034805 60.0 147.9422 37.0 161.045807 25.0 163.061203 208.0 175.025101 43.0 179.056793 26.0 191.500595 24.0 205.071899 167.0 231.052399 70.0 249.061905 933.0 249.081894 23.0 256.161987 26.0 271.259491 27.0 371.097809 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326501 PEPMASS=352.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 179.0342 Da; putative annotation: N/A; putative formula: C8HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC5:scan:5995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326501 SCANS=4962 59.012199 28.0 67.017197 10.0 71.0121 14.0 72.991402 24.0 83.012299 16.0 85.027802 136.0 87.007103 21.0 101.022797 50.0 101.059097 15.0 111.007202 999.0 112.010498 10.0 113.023201 14.0 129.018005 42.0 134.035995 22.0 135.043793 11.0 137.022995 22.0 146.023407 89.0 147.031097 22.0 154.997192 193.0 160.0392 36.0 173.007904 208.0 178.025803 14.0 191.018799 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326502 PEPMASS=377.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 36.1639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:4056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326502 SCANS=4963 55.163799 64.0 56.620602 65.0 57.100101 63.0 58.2425 73.0 58.991199 68.0 59.012699 489.0 64.455399 74.0 65.155602 79.0 66.57 71.0 71.013 366.0 89.024101 732.0 91.926498 113.0 92.995796 338.0 101.023399 223.0 113.024597 97.0 116.996902 93.0 119.034897 141.0 143.035202 120.0 152.996597 86.0 161.046402 94.0 179.057693 429.0 185.003906 128.0 200.996399 95.0 205.007004 122.0 206.9897 142.0 209.004196 111.0 215.032898 313.0 233.002594 420.0 240.988495 202.0 242.9879 138.0 252.986801 112.0 253.009705 118.0 254.243393 87.0 266.984711 132.0 276.989685 170.0 288.993286 101.0 292.985809 509.0 316.979706 162.0 332.937408 92.0 336.996307 141.0 341.110901 999.0 376.987488 314.0 377.084686 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326503 PEPMASS=402.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 61.6411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:2705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326503 SCANS=4964 59.012402 159.0 60.015701 11.0 66.116203 10.0 71.012398 61.0 72.015503 13.0 87.0075 13.0 89.022903 204.0 90.026299 48.0 101.023003 59.0 102.026299 26.0 113.0233 46.0 114.026604 22.0 119.033501 100.0 120.036903 32.0 121.027901 27.0 123.043701 15.0 131.0336 19.0 143.033997 40.0 144.037201 27.0 149.044403 11.0 161.0448 57.0 162.047806 35.0 179.055603 226.0 180.058594 176.0 181.059601 27.0 279.232086 17.0 280.2258 13.0 281.247803 38.0 341.108093 205.0 342.111298 999.0 343.112793 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326504 PEPMASS=1020.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 859.6296 Da; putative annotation: N/A; putative formula: C47H90NO10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_77_23:scan:7597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326504 SCANS=4965 71.0121 679.0 73.027802 360.0 83.012299 112.0 85.027901 232.0 86.442703 13.0 87.007202 91.0 88.038902 19.0 89.022797 543.0 92.926498 73.0 93.015999 14.0 95.012199 117.0 97.028099 182.0 98.9869 13.0 99.007301 65.0 99.229202 13.0 101.023003 999.0 113.023102 709.0 115.038696 59.0 116.555496 15.0 117.444298 13.0 119.033699 516.0 125.023201 78.0 131.033905 52.0 138.477707 11.0 143.034103 175.0 149.044403 22.0 161.044495 332.0 168.342194 12.0 179.055405 512.0 185.044601 13.0 198.542007 15.0 204.152496 15.0 205.6642 12.0 221.066101 295.0 263.077301 25.0 276.042511 12.0 279.269104 103.0 293.284698 31.0 307.262085 21.0 325.273987 167.0 334.311005 84.0 350.306213 171.0 362.305115 19.0 400.997498 14.0 456.302002 14.0 642.583801 20.0 718.247925 15.0 740.086914 15.0 744.821228 14.0 857.38208 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326505 PEPMASS=345.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:4093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326505 SCANS=4966 97.067001 10.0 119.087303 55.0 125.097702 18.0 127.113701 12.0 137.097198 133.0 155.1073 11.0 167.107697 13.0 171.101395 447.0 183.101105 11.0 185.116592 98.0 201.112595 47.0 209.154495 36.0 213.112595 50.0 229.195206 11.0 251.166199 19.0 273.18689 44.0 291.197205 223.0 309.207611 999.0 345.174103 13.0 345.228302 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326506 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 302.189 Da; putative annotation: N/A; putative formula: C12H26N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D013d-14_20190519071051:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326506 SCANS=4967 58.630699 85.0 59.012501 233.0 71.012703 253.0 72.991798 323.0 75.007401 135.0 79.812798 107.0 81.136497 102.0 82.113403 121.0 85.028198 356.0 89.023003 185.0 95.012199 143.0 101.023499 149.0 103.002296 166.0 112.984299 645.0 113.023003 999.0 117.018501 157.0 131.033707 182.0 154.973099 228.0 174.532196 117.0 179.535095 104.0 183.036896 112.0 187.085007 102.0 193.035202 275.0 222.961304 235.0 236.222595 120.0 290.947113 128.0 319.191986 579.0 337.837097 140.0 495.224487 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326507 PEPMASS=770.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 591.5591 Da; putative annotation: N/A; putative formula: C38H73NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:11550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326507 SCANS=4968 57.033199 15.0 58.004501 20.0 59.009499 22.0 59.012501 999.0 59.015701 24.0 65.6185 22.0 71.012497 563.0 71.016502 15.0 72.991699 46.0 73.027901 16.0 73.095901 12.0 78.957703 22.0 83.012299 35.0 85.028198 81.0 85.626297 23.0 87.007301 25.0 88.433296 11.0 89.023003 406.0 95.012497 36.0 96.779198 53.0 99.007401 11.0 101.023102 309.0 113.022903 165.0 119.033401 235.0 131.0336 20.0 143.033096 39.0 149.044205 17.0 161.044296 29.0 179.054794 92.0 212.839798 11.0 237.222397 15.0 280.265015 14.0 281.253204 14.0 281.283905 54.0 327.289398 20.0 385.230103 10.0 554.29303 11.0 590.55127 346.0 608.562073 193.0 770.616516 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326508 PEPMASS=742.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 563.4916 Da; putative annotation: N/A; putative formula: C35H65NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:7416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326508 SCANS=4969 59.012501 999.0 65.414101 52.0 69.109497 374.0 69.113602 127.0 69.2948 52.0 70.028603 83.0 71.012497 568.0 72.991699 63.0 73.027901 59.0 78.957703 100.0 85.028198 143.0 89.023201 312.0 91.152802 48.0 96.775597 61.0 96.781197 153.0 98.023499 114.0 101.023003 316.0 113.022903 164.0 119.0336 145.0 137.727097 57.0 143.984604 50.0 173.216995 48.0 179.054596 78.0 203.245499 53.0 213.108902 50.0 225.221298 76.0 271.2276 83.0 273.8172 51.0 318.244812 67.0 324.253815 410.0 374.306885 109.0 386.834412 48.0 390.83371 49.0 474.425903 57.0 503.9729 57.0 510.733887 56.0 544.473206 352.0 562.484314 203.0 571.000122 58.0 580.745178 54.0 742.543823 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326509 PEPMASS=607.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 294.0957 Da; putative annotation: N/A; putative formula: C14H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C9:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326509 SCANS=4970 57.320301 26.0 59.013302 63.0 61.859402 27.0 67.655602 27.0 85.007401 41.0 89.024101 86.0 91.019203 32.0 101.024498 49.0 101.663498 36.0 131.0354 34.0 149.045502 87.0 181.050903 60.0 295.13559 36.0 313.145386 999.0 449.923889 37.0 607.236877 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326510 PEPMASS=405.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 228.1366 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B10:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326510 SCANS=4971 58.029598 78.0 74.024696 170.0 87.056099 15.0 99.056297 107.0 130.087708 15.0 131.046204 28.0 143.046204 413.0 177.033997 999.0 405.17569 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326511 PEPMASS=565.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricanol (delta mass: 208.0655 Da; putative annotation: N/A; putative formula: C11H13O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8361:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326511 SCANS=4972 227.144394 13.0 299.130188 12.0 327.122803 137.0 342.147705 85.0 357.171814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326512 PEPMASS=148.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 59.0184 Da; putative annotation: N/A; putative formula: C2H5NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326512 SCANS=4973 58.004601 58.0 58.0569 36.0 58.157902 35.0 59.012501 999.0 60.973801 65.0 65.546097 34.0 67.346397 30.0 71.012497 590.0 72.9916 160.0 80.770302 37.0 85.028297 80.0 88.0392 76.0 88.5383 38.0 89.022797 297.0 92.6595 53.0 100.039101 442.0 101.023102 46.0 118.964996 170.0 119.968498 80.0 120.065399 210.0 120.953499 157.0 138.415405 42.0 148.042801 661.0 148.061005 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326513 PEPMASS=781.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 454.2568 Da; putative annotation: N/A; putative formula: C24H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:12417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326513 SCANS=4974 52.103901 58.0 53.882301 50.0 57.2061 53.0 61.0448 49.0 62.240398 58.0 63.0895 47.0 64.852798 53.0 80.837601 55.0 83.049599 111.0 83.321899 56.0 91.396301 55.0 92.174301 53.0 102.4627 65.0 102.726799 59.0 102.741302 58.0 112.2285 61.0 112.985497 267.0 121.029404 222.0 124.445602 69.0 157.153107 57.0 170.794296 60.0 179.070908 103.0 205.086594 539.0 210.100998 60.0 241.387405 59.0 310.521088 62.0 327.123688 999.0 328.127686 221.0 374.68399 64.0 470.466309 66.0 473.230591 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326514 PEPMASS=683.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326514 SCANS=4975 59.0131 37.0 59.853298 18.0 69.964699 14.0 70.198898 14.0 70.787399 15.0 71.013298 19.0 72.920197 14.0 82.536003 16.0 83.049698 291.0 87.193802 18.0 89.024101 19.0 109.029503 70.0 109.686302 21.0 112.985603 53.0 116.531799 16.0 117.433502 21.0 121.029503 360.0 122.032898 37.0 122.401604 17.0 123.847 18.0 137.013107 19.0 140.985504 16.0 144.875198 20.0 147.039993 23.0 147.045197 117.0 179.071198 113.0 179.107407 32.0 203.107895 39.0 205.086899 926.0 206.090195 144.0 237.230896 19.0 263.235199 19.0 295.787994 18.0 327.123688 999.0 328.127014 234.0 349.192108 25.0 366.465393 18.0 412.922089 19.0 477.176086 33.0 531.9328 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326515 PEPMASS=723.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 396.1636 Da; putative annotation: N/A; putative formula: C19H29N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326515 SCANS=4976 54.598099 54.0 55.8102 51.0 58.269901 55.0 58.676701 46.0 59.0131 79.0 61.669102 49.0 62.575199 52.0 64.927803 51.0 68.962402 53.0 76.717598 57.0 77.387901 53.0 83.049797 107.0 87.928703 65.0 89.024002 102.0 99.6315 56.0 100.933403 145.0 109.029198 68.0 110.003998 67.0 112.985497 95.0 115.920502 361.0 121.029503 210.0 125.024101 79.0 130.944107 369.0 147.045197 79.0 167.574799 70.0 205.086807 469.0 272.370087 57.0 280.968689 56.0 301.2724 75.0 327.123688 999.0 328.127197 128.0 372.993286 60.0 452.643311 73.0 520.307129 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326516 PEPMASS=896.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 717.5362 Da; putative annotation: N/A; putative formula: C43H75NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326516 SCANS=4977 50.005699 213.0 59.013599 912.0 71.013802 416.0 89.024101 999.0 101.0242 270.0 108.659698 197.0 110.513298 208.0 113.0243 378.0 119.035103 326.0 161.045105 213.0 178.288803 904.0 179.057404 196.0 647.773682 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326517 PEPMASS=198.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 47.0079 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_24:scan:4094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326517 SCANS=4978 59.012798 33.0 68.994301 27.0 71.012802 78.0 73.028297 19.0 80.070396 16.0 89.0233 175.0 101.023499 124.0 103.975098 14.0 110.060097 42.0 112.9842 19.0 119.033897 22.0 121.028603 28.0 130.086807 22.0 131.034103 20.0 132.9897 32.0 133.049194 21.0 135.005997 21.0 151.060104 999.0 152.063507 259.0 153.065308 53.0 154.050201 40.0 172.0513 19.0 178.992203 47.0 198.020599 30.0 198.039902 26.0 198.075806 25.0 198.113297 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326518 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.1418 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060053:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326518 SCANS=4979 95.013901 20.0 103.003403 18.0 113.0243 329.0 131.035004 33.0 131.469696 11.0 131.479202 15.0 131.484497 18.0 131.491302 22.0 131.5 13.0 131.512894 29.0 131.518295 22.0 131.523895 16.0 131.534698 21.0 157.013901 18.0 175.024506 437.0 193.035095 999.0 193.044205 16.0 211.133606 735.0 369.154602 14.0 369.191406 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326519 PEPMASS=565.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 224.1075 Da; putative annotation: N/A; putative formula: C11H17N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326519 SCANS=4980 57.008701 13.0 59.014099 331.0 59.017799 15.0 71.014198 185.0 81.927803 14.0 85.0298 30.0 89.017899 11.0 89.024803 332.0 95.014099 16.0 101.025002 158.0 111.044899 17.0 113.024902 138.0 119.035599 152.0 131.035904 14.0 133.1035 25.0 135.118195 91.0 143.035599 19.0 149.045395 18.0 161.046707 30.0 161.097595 67.0 179.056198 80.0 179.108597 521.0 221.1203 18.0 223.069 15.0 223.077698 15.0 223.098495 999.0 223.126801 30.0 233.675903 13.0 265.109406 47.0 282.623688 14.0 286.88269 18.0 324.118896 39.0 325.122406 41.0 353.124695 26.0 354.128601 17.0 355.132507 38.0 359.174011 18.0 385.149811 60.0 403.093994 22.0 403.162109 435.0 519.133179 15.0 565.216614 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326520 PEPMASS=1295.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 938.6009 Da; putative annotation: N/A; putative formula: C51H83N6O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326520 SCANS=4981 99.887299 55.0 179.108795 52.0 311.204987 49.0 313.219086 110.0 339.199005 202.0 357.208893 999.0 358.213593 94.0 359.219391 53.0 1146.786133 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326521 PEPMASS=832.616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 653.5596 Da; putative annotation: N/A; putative formula: C39H75NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326521 SCANS=4982 59.012299 993.0 63.798698 144.0 65.729202 137.0 71.0121 486.0 73.769402 122.0 89.022797 999.0 94.505699 144.0 101.023003 570.0 113.023003 275.0 113.847504 137.0 119.033501 654.0 121.587303 129.0 122.244797 135.0 128.042603 152.0 133.410995 170.0 179.055206 253.0 224.521301 168.0 260.858704 176.0 281.286285 230.0 320.644104 145.0 369.140808 198.0 382.332611 668.0 456.896912 200.0 650.862305 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326522 PEPMASS=784.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 605.5383 Da; putative annotation: N/A; putative formula: C38H71NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326522 SCANS=4983 51.346901 174.0 54.179901 225.0 55.131001 184.0 57.236801 194.0 59.012199 999.0 59.266102 194.0 59.731899 185.0 65.649399 191.0 66.692703 220.0 71.012299 753.0 74.859299 215.0 89.022903 939.0 96.797501 235.0 101.022903 671.0 107.166801 237.0 113.023003 355.0 119.033401 434.0 126.978996 202.0 145.745697 226.0 162.227997 224.0 177.863907 254.0 185.833298 252.0 434.569214 265.0 604.529724 364.0 628.000977 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326523 PEPMASS=570.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 424.1695 Da; putative annotation: N/A; putative formula: C16H28N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326523 SCANS=4984 70.029999 15.0 72.045601 34.0 74.024803 236.0 84.045502 78.0 98.024803 58.0 101.024696 38.0 102.056198 14.0 104.035301 40.0 116.0354 181.0 145.014099 47.0 146.018005 20.0 146.045898 999.0 227.421494 37.0 262.092896 58.0 304.105011 19.0 517.614014 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326524 PEPMASS=557.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 242.0902 Da; putative annotation: N/A; putative formula: C10H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326524 SCANS=4985 108.021698 408.0 109.029503 155.0 121.029701 11.0 123.045303 11.0 147.919205 17.0 147.928497 10.0 151.040207 18.0 152.011597 613.0 152.018997 11.0 153.019302 211.0 163.039993 13.0 202.078796 213.0 202.095795 45.0 202.100601 30.0 315.072296 999.0 315.090698 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326525 PEPMASS=331.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 186.0296 Da; putative annotation: N/A; putative formula: C7H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326525 SCANS=4986 57.974998 101.0 57.9753 133.0 57.975498 103.0 74.024399 98.0 74.024696 112.0 74.025002 78.0 84.044601 74.0 84.044998 159.0 84.045303 250.0 84.0457 257.0 84.046097 166.0 84.046402 79.0 101.071198 82.0 101.071701 141.0 101.072197 183.0 101.072601 142.0 101.073097 83.0 107.024803 82.0 107.025398 87.0 109.0401 84.0 109.040604 126.0 109.041199 118.0 109.041702 73.0 125.034698 89.0 125.0354 143.0 125.036102 156.0 125.036697 105.0 127.049599 237.0 127.050301 552.0 127.051003 895.0 127.051697 999.0 127.052299 689.0 127.053001 364.0 127.053703 107.0 128.033905 154.0 128.034607 303.0 128.035294 453.0 128.035995 425.0 128.036606 265.0 128.037292 118.0 145.059296 98.0 145.060196 334.0 145.061005 636.0 145.061798 930.0 145.062607 844.0 145.063507 523.0 145.064301 226.0 181.019806 76.0 181.020996 97.0 181.022202 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326526 PEPMASS=671.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run137:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326526 SCANS=4987 83.050201 52.0 109.029503 31.0 111.045197 46.0 121.029602 348.0 121.034698 11.0 123.045197 60.0 137.024506 112.0 155.035004 109.0 202.078796 98.0 202.095901 26.0 202.100601 13.0 405.119507 71.0 421.114807 12.0 527.156128 999.0 527.195923 11.0 573.162292 14.0 671.464722 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326527 PEPMASS=463.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 294.137 Da; putative annotation: N/A; putative formula: C11H26N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8325:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326527 SCANS=4988 107.052101 123.0 123.043198 60.0 125.061798 114.0 151.040802 277.0 169.051498 999.0 215.056793 52.0 219.138199 28.0 271.006592 67.0 298.018188 48.0 299.00351 67.0 324.970093 36.0 353.023285 101.0 357.036987 25.0 377.012695 56.0 463.191986 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326528 PEPMASS=732.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 643.5396 Da; putative annotation: N/A; putative formula: C38H69N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_D6:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326528 SCANS=4989 55.0186 17.0 57.034302 17.0 58.005798 49.0 59.013699 999.0 71.013901 566.0 72.045601 28.0 72.993103 57.0 73.029404 16.0 83.013901 35.0 85.029503 99.0 87.008797 39.0 89.024498 539.0 95.013901 40.0 101.024498 389.0 113.024597 217.0 119.035103 264.0 131.035202 36.0 143.035202 76.0 149.045395 25.0 161.0457 45.0 179.056396 116.0 223.207504 17.0 225.222794 251.0 253.217896 33.0 255.2332 23.0 271.228302 86.0 296.260498 20.0 326.270813 515.0 552.498108 14.0 570.511902 35.0 732.566772 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326529 PEPMASS=213.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 44.1358 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:6908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326529 SCANS=4990 67.916702 43.0 83.108704 63.0 87.072304 30.0 88.032097 49.0 94.091904 121.0 97.177399 107.0 107.111198 54.0 113.087196 30.0 114.950302 57.0 123.065201 101.0 123.9039 19.0 125.150597 164.0 125.942596 44.0 131.016495 53.0 132.320801 107.0 133.095306 35.0 138.983994 64.0 142.046707 282.0 145.089798 154.0 151.207199 319.0 153.064697 62.0 155.234406 274.0 158.203506 52.0 159.160797 154.0 167.351501 77.0 169.052994 955.0 170.036896 58.0 171.007904 119.0 185.055893 85.0 186.3004 87.0 195.173004 999.0 197.005096 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326530 PEPMASS=485.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.0437 Da; putative annotation: N/A; putative formula: C12H10N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_158NEG:scan:5168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326530 SCANS=4991 65.747902 10.0 71.014397 112.0 72.017601 16.0 72.993599 84.0 77.1884 11.0 85.030197 397.0 86.0336 91.0 87.009201 19.0 89.0252 58.0 95.014702 127.0 96.017899 54.0 101.0252 26.0 113.025299 999.0 114.028702 290.0 115.0047 96.0 115.029602 17.0 116.007896 24.0 131.036102 36.0 133.015396 76.0 150.039597 43.0 151.043198 26.0 152.028702 14.0 154.025604 64.0 155.0289 43.0 157.015793 30.0 173.474503 21.0 175.026398 301.0 176.0298 110.0 193.037292 20.0 264.045685 63.0 265.049286 162.0 485.073914 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326531 PEPMASS=1334.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 565.5435 Da; putative annotation: N/A; putative formula: C36H71NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326531 SCANS=4992 92.085899 16.0 140.011993 42.0 196.038193 14.0 283.264496 293.0 284.266602 29.0 303.23349 11.0 305.248688 791.0 306.250488 87.0 480.310303 68.0 768.555908 999.0 769.559509 311.0 892.791382 11.0 1120.613892 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326532 PEPMASS=503.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.074 Da; putative annotation: N/A; putative formula: C9H16N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326532 SCANS=4993 55.018101 16.0 57.033699 20.0 58.005299 50.0 59.013199 414.0 69.544601 11.0 71.013298 661.0 72.9925 83.0 73.028999 53.0 75.008301 12.0 78.958603 999.0 83.013496 40.0 85.029099 133.0 87.0084 157.0 89.024101 537.0 95.013603 61.0 96.969597 43.0 97.029198 35.0 99.008499 24.0 101.0243 389.0 113.024399 205.0 119.034798 95.0 119.985603 39.0 125.024399 23.0 131.034805 46.0 135.045105 12.0 143.035004 66.0 153.153397 11.0 161.045593 125.0 161.995499 19.0 179.056 621.0 221.066605 257.0 240.0271 23.0 248.297394 10.0 282.038788 107.0 300.046692 19.0 323.097992 47.0 334.714111 12.0 341.107086 35.0 503.157898 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326533 PEPMASS=649.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 308.2366 Da; putative annotation: N/A; putative formula: C20H28N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326533 SCANS=4994 59.0131 255.0 59.0135 376.0 59.013901 337.0 59.0144 202.0 61.987801 230.0 61.988201 264.0 71.012901 244.0 71.013496 363.0 71.014 329.0 71.014603 197.0 87.006798 225.0 87.007599 425.0 87.0084 612.0 87.009102 541.0 87.009903 329.0 89.022499 215.0 89.0233 412.0 89.024101 610.0 89.024902 566.0 89.025703 347.0 101.023804 274.0 101.024803 237.0 113.0224 209.0 113.023598 346.0 113.024696 415.0 113.025803 297.0 119.034897 234.0 131.033401 235.0 131.034897 242.0 135.969696 207.0 135.971207 213.0 179.051804 233.0 179.054092 397.0 179.056396 498.0 179.058594 374.0 179.060898 210.0 279.224792 400.0 279.229187 685.0 279.233612 873.0 279.238098 660.0 279.242493 372.0 293.244995 221.0 293.249786 248.0 341.09549 357.0 341.101501 683.0 341.107513 999.0 341.113403 904.0 341.119385 552.0 341.125397 226.0 581.286987 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326534 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326534 SCANS=4995 49.711201 17.0 57.0345 26.0 57.744202 16.0 58.419701 22.0 59.013699 43.0 61.648998 16.0 62.149502 16.0 71.013901 38.0 71.050102 58.0 77.891899 19.0 85.618103 15.0 97.922302 19.0 99.081398 269.0 109.102402 24.0 116.712997 17.0 125.097 107.0 127.112701 394.0 149.331894 16.0 153.091904 118.0 159.686096 16.0 171.1026 999.0 173.476303 33.0 215.092499 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326535 PEPMASS=111.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 22.0218 Da; putative annotation: N/A; putative formula: C3H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E7_267:scan:4116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326535 SCANS=4996 58.005299 36.0 59.0131 999.0 59.015598 11.0 61.874001 15.0 63.341801 19.0 63.499901 16.0 70.662804 19.0 71.013298 175.0 72.9925 49.0 89.024002 416.0 89.4506 17.0 91.039703 748.0 91.045403 39.0 97.498299 22.0 105.7258 21.0 111.008102 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326536 PEPMASS=641.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 300.0992 Da; putative annotation: N/A; putative formula: C9H20N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326536 SCANS=4997 51.1422 59.0 55.631001 59.0 56.669102 74.0 57.308201 58.0 59.013199 431.0 59.133598 69.0 71.013397 836.0 71.881897 70.0 72.992798 125.0 73.029404 74.0 78.9589 67.0 83.013603 76.0 85.029297 218.0 87.008499 120.0 89.0242 850.0 93.0345 199.0 93.979698 83.0 95.014099 83.0 96.591797 64.0 97.029602 91.0 101.024498 715.0 107.050201 165.0 108.021797 780.0 113.024597 355.0 118.110001 68.0 119.035004 482.0 121.029503 999.0 123.045303 723.0 125.0243 355.0 128.925903 75.0 135.008896 226.0 143.035004 190.0 150.032501 95.0 151.039902 150.0 152.996307 72.0 161.045395 164.0 179.055695 384.0 195.066895 124.0 221.066605 388.0 225.055695 314.0 257.081909 956.0 263.078796 159.0 277.979797 72.0 291.520599 64.0 295.202911 67.0 304.819397 79.0 323.098206 869.0 359.521606 84.0 479.193512 123.0 492.743408 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326537 PEPMASS=633.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 318.0943 Da; putative annotation: N/A; putative formula: C18H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326537 SCANS=4998 96.960098 20.0 108.021698 362.0 109.029503 173.0 151.040207 14.0 152.011505 594.0 152.022598 10.0 153.019394 198.0 163.039902 11.0 165.019501 11.0 202.078796 104.0 202.095901 21.0 202.100693 14.0 315.072205 999.0 315.090302 16.0 316.075989 15.0 317.077087 19.0 633.150513 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326538 PEPMASS=673.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 494.3622 Da; putative annotation: N/A; putative formula: C30H46N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326538 SCANS=4999 53.440399 93.0 53.732399 138.0 59.012199 505.0 71.012299 402.0 89.023003 999.0 97.6959 134.0 101.023102 312.0 101.961304 148.0 113.023003 349.0 113.848801 140.0 119.0336 261.0 125.0961 347.0 131.033997 145.0 179.054901 253.0 187.096603 140.0 281.453491 128.0 289.488586 134.0 460.901611 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326539 PEPMASS=363.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:10:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326539 SCANS=5000 70.0289 40.0 71.049202 29.0 79.492104 26.0 80.964302 46.0 87.055496 66.0 116.071198 30.0 127.537697 29.0 130.032104 169.0 146.081604 999.0 147.059692 99.0 153.275406 29.0 217.119202 363.0 277.123291 666.0 297.259888 24.0 307.075012 25.0 363.161987 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326540 PEPMASS=959.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 618.175 Da; putative annotation: N/A; putative formula: C44H27O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326540 SCANS=5001 101.022598 20.0 101.023201 29.0 101.023697 25.0 101.0243 15.0 113.022697 15.0 113.0233 19.0 113.023903 13.0 119.033302 16.0 119.033997 17.0 143.033005 18.0 143.033905 19.0 161.042694 18.0 161.043793 25.0 161.044907 20.0 161.046005 12.0 179.050095 12.0 179.0513 40.0 179.052597 81.0 179.053894 126.0 179.055206 127.0 179.056503 82.0 179.0578 39.0 237.087906 18.0 237.089905 23.0 237.091797 18.0 335.051788 26.0 335.055115 44.0 335.058411 51.0 335.061707 37.0 335.065002 20.0 341.080597 12.0 341.084015 20.0 341.087311 28.0 341.090698 27.0 341.094086 65.0 341.097504 229.0 341.100891 544.0 341.104309 886.0 341.107605 999.0 341.110992 694.0 341.11441 370.0 341.117798 111.0 341.121185 30.0 341.124512 13.0 617.136902 21.0 617.145081 49.0 617.153381 79.0 617.161621 86.0 617.1698 59.0 617.177979 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326541 PEPMASS=477.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 296.1992 Da; putative annotation: N/A; putative formula: C18H32O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326541 SCANS=5002 59.015598 110.0 59.025398 69.0 71.021103 15.0 73.027199 31.0 85.029602 83.0 87.046997 101.0 89.026299 127.0 97.066101 71.0 101.026299 226.0 111.009003 114.0 111.0186 85.0 113.0252 76.0 119.0345 88.0 153.089996 145.0 155.1091 56.0 160.041702 91.0 163.063004 414.0 181.070496 999.0 217.158005 318.0 277.186188 60.0 387.250702 71.0 397.281586 72.0 397.318207 179.0 419.13089 74.0 434.154602 112.0 441.317505 38.0 459.320404 270.0 477.349213 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326542 PEPMASS=653.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 312.1087 Da; putative annotation: N/A; putative formula: C21H16N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326542 SCANS=5003 59.0158 38.0 71.014999 45.0 73.031601 24.0 89.0261 162.0 97.028198 17.0 101.025299 101.0 113.024902 53.0 119.036003 92.0 131.036499 100.0 143.035294 57.0 149.045105 392.0 161.045395 167.0 173.0439 10.0 179.056198 177.0 180.065002 18.0 191.057007 114.0 221.066299 21.0 223.063293 18.0 233.064102 31.0 293.076385 20.0 309.118988 139.0 310.125397 96.0 311.100586 355.0 312.10379 11.0 312.1138 16.0 339.139313 36.0 340.023102 15.0 341.109985 999.0 341.18631 11.0 342.112488 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326543 PEPMASS=786.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 445.2163 Da; putative annotation: N/A; putative formula: C20H36N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326543 SCANS=5004 89.025398 11.0 119.0327 13.0 161.0457 16.0 179.054504 100.0 341.109314 999.0 342.112488 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326544 PEPMASS=480.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 251.9606 Da; putative annotation: N/A; putative formula: C8H4N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_17:scan:7428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326544 SCANS=5005 53.129902 30.0 54.576199 30.0 56.811798 30.0 59.759899 29.0 60.1059 29.0 61.686298 29.0 61.988998 34.0 62.660599 31.0 65.839996 30.0 67.003601 29.0 75.7799 34.0 77.551399 30.0 78.955597 52.0 78.958 635.0 96.968498 218.0 133.845093 33.0 134.046204 78.0 136.367203 31.0 136.560104 30.0 138.979004 67.0 156.678497 30.0 158.924606 37.0 166.082504 31.0 167.746002 31.0 171.005203 97.0 176.144608 35.0 211.000504 240.0 212.003494 63.0 227.248505 90.0 229.011703 251.0 230.015198 90.0 237.901093 55.0 260.909393 52.0 271.968903 46.0 276.522186 36.0 280.248413 35.0 315.914215 58.0 332.922913 46.0 333.925903 77.0 383.9953 41.0 445.952911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326545 PEPMASS=281.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Leu (delta mass: 35.9757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326545 SCANS=5006 89.137299 24.0 95.240097 21.0 96.416603 26.0 109.0186 102.0 112.078201 30.0 113.036903 155.0 118.832802 32.0 130.087708 999.0 140.071793 108.0 156.102798 34.0 166.085907 102.0 183.112396 137.0 210.076202 200.0 210.197906 31.0 227.103302 894.0 245.114304 201.0 245.136505 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326546 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 137.0554 Da; putative annotation: N/A; putative formula: CH7N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326546 SCANS=5007 53.8344 93.0 53.941601 80.0 59.012501 999.0 59.782398 92.0 60.015701 147.0 71.012398 438.0 72.015602 100.0 72.991699 135.0 75.063301 77.0 80.580803 80.0 85.027901 79.0 87.054802 131.0 87.561699 74.0 89.023003 760.0 90.0261 124.0 91.797302 98.0 91.802299 182.0 101.023201 385.0 101.717697 78.0 102.026497 125.0 113.022903 233.0 119.033401 207.0 120.037003 82.0 123.0438 551.0 124.047096 312.0 135.043793 423.0 136.038605 105.0 136.047607 430.0 153.018204 157.0 153.054596 821.0 154.021606 138.0 154.058594 600.0 167.827499 71.0 195.029297 136.0 196.032593 139.0 218.464096 77.0 219.844101 157.0 256.053802 112.0 316.11261 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326547 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 320.9334 Da; putative annotation: N/A; putative formula: C7H3N3O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_b003:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326547 SCANS=5008 116.0504 37.0 128.050705 49.0 130.065994 51.0 142.065796 49.0 152.995697 45.0 158.061005 182.0 160.841202 37.0 162.838104 33.0 171.065796 24.0 186.055298 87.0 193.035202 20.0 200.864105 61.0 202.861099 42.0 204.065796 999.0 205.069702 110.0 218.873306 56.0 220.869095 28.0 226.048904 27.0 236.091995 273.0 237.095001 35.0 262.024902 79.0 262.069214 25.0 264.020386 32.0 272.052399 31.0 286.990814 19.0 293.962585 24.0 294.051697 25.0 303.033691 29.0 321.205292 28.0 359.002106 33.0 401.049194 20.0 402.018311 31.0 403.032806 24.0 417.192413 20.0 419.016113 23.0 421.009186 20.0 431.122314 54.0 433.098511 63.0 445.078094 44.0 447.0578 38.0 449.202209 21.0 462.054108 18.0 463.147614 43.0 469.244812 19.0 489.098206 24.0 490.074097 22.0 491.07489 20.0 497.237213 45.0 519.22113 24.0 523.220215 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326548 PEPMASS=313.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 162.0539 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_6_HILICneg:scan:11474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326548 SCANS=5009 51.336201 89.0 56.0355 95.0 59.014099 461.0 71.013901 126.0 84.445297 97.0 88.040703 118.0 89.025002 342.0 101.023804 216.0 102.127602 101.0 108.021599 107.0 119.034897 115.0 145.099396 151.0 151.061401 999.0 185.094406 129.0 272.994385 159.0 312.997314 212.0 313.115509 596.0 313.240387 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326549 PEPMASS=224.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 61.9996 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:2813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326549 SCANS=5010 80.964897 22.0 89.197502 11.0 94.029999 10.0 106.065804 16.0 124.0075 50.0 134.061203 95.0 143.349396 10.0 150.056305 12.0 152.046005 10.0 155.001602 12.0 156.030701 19.0 156.066803 17.0 157.047607 15.0 162.056198 999.0 162.559692 10.0 165.074997 10.0 177.903595 55.0 179.920197 12.0 180.031799 13.0 180.066406 19.0 182.866104 11.0 194.045593 77.0 199.598297 10.0 206.045807 105.0 224.023499 25.0 224.057404 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326550 PEPMASS=420.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 208.0326 Da; putative annotation: N/A; putative formula: C7H13O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_159NEG:scan:3267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326550 SCANS=5011 51.183601 33.0 65.412903 34.0 71.533997 30.0 79.957603 55.0 80.9655 60.0 89.710197 31.0 97.773697 33.0 98.911301 34.0 116.929001 49.0 212.003906 999.0 352.050903 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326551 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 23.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326551 SCANS=5012 54.040199 10.0 64.829399 11.0 71.030296 10.0 87.200203 11.0 98.0 11.0 110.6558 11.0 126.299301 11.0 146.366898 11.0 152.759903 15.0 159.309296 10.0 181.123505 25.0 202.078705 999.0 203.082306 139.0 207.1035 20.0 224.802795 58.0 224.918304 18.0 225.112503 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326552 PEPMASS=555.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 214.0246 Da; putative annotation: N/A; putative formula: C5H11O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:61 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326552 SCANS=5013 53.5312 200.0 59.012501 779.0 67.383797 203.0 69.849403 781.0 71.012497 982.0 85.028099 445.0 89.023003 423.0 94.979301 254.0 96.781097 278.0 97.028297 244.0 99.007599 279.0 101.023102 685.0 104.703697 233.0 113.023003 772.0 119.033699 295.0 141.017807 999.0 159.028 555.0 161.044098 948.0 162.223206 249.0 177.038803 382.0 179.054993 595.0 186.761093 237.0 205.847595 250.0 258.555115 288.0 321.081512 273.0 341.110992 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326553 PEPMASS=874.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 695.608 Da; putative annotation: N/A; putative formula: C43H77N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326553 SCANS=5014 50.1213 186.0 52.755402 194.0 59.013802 999.0 65.044601 187.0 71.013802 641.0 75.230301 236.0 89.024597 848.0 101.024803 619.0 105.5457 203.0 113.0243 270.0 116.928596 263.0 119.035797 459.0 190.973801 219.0 253.216797 294.0 260.840515 198.0 277.169586 189.0 281.248596 246.0 331.615295 190.0 337.349091 293.0 356.244385 403.0 438.395508 504.0 491.470398 239.0 694.604675 373.0 723.510681 225.0 874.653015 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326554 PEPMASS=581.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 266.1362 Da; putative annotation: N/A; putative formula: C11H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326554 SCANS=5015 108.021698 411.0 109.029503 165.0 151.040207 12.0 152.011505 608.0 153.019394 203.0 163.040207 11.0 202.078796 206.0 202.095901 34.0 202.100693 23.0 202.107605 14.0 315.072296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326555 PEPMASS=337.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 162.1255 Da; putative annotation: N/A; putative formula: C9H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:3726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326555 SCANS=5016 57.033798 28.0 58.005199 13.0 59.013199 109.0 71.013298 193.0 72.992599 15.0 73.0289 25.0 83.013397 23.0 85.029198 287.0 87.008598 35.0 89.024101 172.0 95.014 15.0 99.008499 18.0 101.0243 156.0 113.024399 160.0 115.003601 196.0 119.027199 10.0 119.034897 104.0 127.003403 69.0 129.019104 12.0 131.035004 37.0 143.035004 24.0 157.013901 12.0 159.029205 10.0 161.045395 112.0 175.024704 999.0 179.055893 53.0 277.129395 22.0 289.056885 40.0 337.036591 16.0 337.078094 374.0 337.149689 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326556 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 104.0473 Da; putative annotation: Erythritol; LC-tDDA; CE20; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326556 SCANS=5017 55.017502 37.0 57.0331 29.0 58.004601 59.0 59.012402 972.0 59.014999 13.0 59.015499 32.0 61.9869 369.0 70.513702 18.0 71.012398 790.0 72.0159 39.0 72.991501 108.0 73.028099 117.0 73.646103 19.0 75.007401 215.0 75.122101 22.0 76.458199 20.0 83.012497 70.0 85.028099 183.0 87.007301 59.0 89.023003 901.0 90.026604 34.0 92.173698 24.0 92.178802 61.0 95.012398 42.0 99.007301 71.0 101.023102 667.0 102.026497 28.0 112.984398 227.0 113.023102 355.0 119.033699 303.0 121.0494 508.0 129.304199 23.0 129.974594 98.0 131.033096 32.0 143.034103 61.0 159.028305 52.0 161.044601 227.0 179.055405 161.0 221.066498 42.0 233.6521 23.0 258.684601 27.0 283.103699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326557 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1626 Da; putative annotation: (-)-Secoisolariciresinol; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B9:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326557 SCANS=5018 54.274799 51.0 59.0131 427.0 63.575901 60.0 65.622597 51.0 65.636902 59.0 71.013199 380.0 85.028801 153.0 89.024002 342.0 95.013603 64.0 97.703499 52.0 99.678398 58.0 101.0243 284.0 101.589897 85.0 103.747902 63.0 113.024101 125.0 119.035301 75.0 123.045601 84.0 137.275696 61.0 153.055496 122.0 165.055695 218.0 169.182297 60.0 179.072098 77.0 181.051102 193.0 197.045105 82.0 208.777802 58.0 212.944901 59.0 343.156189 79.0 346.1409 89.0 361.165497 999.0 523.217224 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326558 PEPMASS=609.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 428.1697 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326558 SCANS=5019 52.161701 78.0 55.383701 90.0 56.239799 82.0 59.012402 999.0 71.012398 469.0 73.028 104.0 85.027901 189.0 87.007202 200.0 89.022903 626.0 99.007401 208.0 101.023003 570.0 103.039001 141.0 112.984299 265.0 113.023399 235.0 115.038902 134.0 119.0336 148.0 125.023201 131.0 130.588898 108.0 141.054398 154.0 145.049301 128.0 151.111694 161.0 161.095596 107.0 163.060898 300.0 166.062897 298.0 177.128601 288.0 181.085907 567.0 197.8871 114.0 205.072098 159.0 239.128204 280.0 269.017792 393.0 301.459503 103.0 573.384277 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326559 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326559 SCANS=5020 59.012501 999.0 70.400299 161.0 71.012497 511.0 71.719398 67.0 79.956299 121.0 80.963997 174.0 85.028198 144.0 89.023201 343.0 96.959099 70.0 101.023201 225.0 113.023003 133.0 113.0364 71.0 119.033699 135.0 136.039001 67.0 166.049805 70.0 192.838104 67.0 281.036194 129.0 281.088409 848.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326560 PEPMASS=278.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 84.9776 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326560 SCANS=5021 59.013599 92.0 61.9883 42.0 71.013901 55.0 72.989304 15.0 72.992996 192.0 73.029404 29.0 85.029404 52.0 89.024399 134.0 101.0243 69.0 101.980797 13.0 103.003601 144.0 113.024399 273.0 129.019394 37.0 131.035004 102.0 133.014404 41.0 143.991104 56.0 149.045593 14.0 157.014099 27.0 157.970306 20.0 163.025299 31.0 175.024002 47.0 189.293701 11.0 193.035294 999.0 217.991592 14.0 278.012299 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326561 PEPMASS=723.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 474.2999 Da; putative annotation: N/A; putative formula: C22H38N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326561 SCANS=5022 63.771599 10.0 80.777397 11.0 86.023598 53.0 102.984299 15.0 104.144402 13.0 112.947098 11.0 116.738701 10.0 120.011398 230.0 127.086304 39.0 128.034302 742.0 153.065994 46.0 160.207794 11.0 171.076706 358.0 196.024704 13.0 213.033401 15.0 215.0672 54.0 231.044693 110.0 249.055099 999.0 279.927307 10.0 476.427887 11.0 545.520081 12.0 594.309692 26.0 718.903625 12.0 723.35437 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326562 PEPMASS=1317.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381224-01!4-[2-[[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3,7-dihydroxy-6-methylheptanoic acid (delta mass: 659.4085 Da; putative annotation: N/A; putative formula: C43H53N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_3174:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326562 SCANS=5023 112.041496 24.0 140.070099 13.0 157.129807 11.0 183.149094 92.0 185.129501 164.0 201.160095 14.0 225.159805 76.0 227.140396 385.0 228.141006 13.0 229.152893 36.0 269.149811 14.0 287.161896 121.0 288.164886 24.0 299.055695 21.0 300.230499 11.0 328.223785 43.0 370.234894 276.0 371.236694 35.0 578.396973 13.0 580.373474 21.0 640.39093 45.0 658.40271 999.0 659.405884 217.0 660.404785 34.0 753.218872 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326563 PEPMASS=1475.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jaceoside (delta mass: 984.2492 Da; putative annotation: N/A; putative formula: C68H36N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_RE5_01_2994:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326563 SCANS=5024 298.015289 34.0 313.036591 246.0 314.040497 36.0 315.054993 23.0 327.052002 32.0 328.058685 43.0 329.067413 38.0 330.071808 23.0 476.095215 97.0 491.121704 999.0 492.123993 212.0 493.123993 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326564 PEPMASS=1083.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chamaechromone (delta mass: 542.1161 Da; putative annotation: N/A; putative formula: C30H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3184:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326564 SCANS=5025 125.025299 43.0 342.036804 27.0 343.0448 273.0 344.053406 24.0 415.076904 17.0 541.114624 999.0 542.113586 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326565 PEPMASS=278.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_C12_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326565 SCANS=5026 72.007599 34.0 122.035896 19.0 123.043701 15.0 134.036102 56.0 135.044006 45.0 149.059494 25.0 150.054901 36.0 193.049805 153.0 210.076599 999.0 217.035004 27.0 232.058701 82.0 278.064697 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326566 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 154.9954 Da; putative annotation: N/A; putative formula: C6H6NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326566 SCANS=5027 70.244598 11.0 81.962502 12.0 85.281898 11.0 89.175903 13.0 152.306503 11.0 170.206497 12.0 202.078796 999.0 202.0961 19.0 203.082306 128.0 203.810593 13.0 223.097198 12.0 251.092102 13.0 295.082611 24.0 313.093201 41.0 339.071991 28.0 357.043213 13.0 357.055389 12.0 357.082886 131.0 357.120697 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326567 PEPMASS=442.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 101.7641 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F4:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326567 SCANS=5028 50.800701 19.0 57.033798 68.0 59.013199 355.0 71.013298 294.0 83.739799 29.0 89.0242 660.0 97.829201 23.0 101.0243 999.0 113.024498 183.0 119.034897 223.0 131.035202 49.0 133.473495 34.0 142.975403 30.0 143.0354 91.0 151.493698 27.0 161.045502 85.0 179.056396 214.0 180.469406 26.0 221.069107 27.0 341.108612 284.0 367.879791 33.0 383.118011 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326568 PEPMASS=945.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:205060 (delta mass: 482.1052 Da; putative annotation: N/A; putative formula: C15H23N4O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326568 SCANS=5029 107.014 16.0 109.029503 13.0 121.029701 16.0 125.024101 25.0 151.003693 129.0 163.003693 29.0 165.018997 11.0 175.003296 20.0 178.998596 57.0 193.014099 61.0 215.034607 11.0 226.026993 14.0 227.035202 25.0 243.0298 82.0 245.0457 13.0 254.0224 34.0 255.029907 271.0 271.024811 590.0 272.032898 16.0 299.019806 15.0 300.027405 624.0 301.0354 143.0 319.045685 20.0 463.088287 999.0 481.098694 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326569 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326569 SCANS=5030 74.025002 44.0 130.087006 76.0 139.0867 12.0 143.118896 240.0 169.0979 83.0 169.133804 12.0 187.108795 999.0 231.1353 875.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326570 PEPMASS=411.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Asn (delta mass: 166.9987 Da; putative annotation: N/A; putative formula: C3H6NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326570 SCANS=5031 70.031097 19.0 93.047798 12.0 96.008003 22.0 113.035301 16.0 114.019302 64.0 128.035202 99.0 129.102798 185.0 130.087006 13.0 131.044998 23.0 143.119293 13.0 155.1185 40.0 169.102493 13.0 184.063202 10.0 200.139999 35.0 205.065903 11.0 213.095901 11.0 226.1185 715.0 230.115601 11.0 244.129303 999.0 247.164597 16.0 259.157288 18.0 291.151215 17.0 381.170685 15.0 411.122589 43.0 411.187714 96.0 411.226013 20.0 411.255096 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326571 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 64.016 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326571 SCANS=5032 83.050201 49.0 109.029602 31.0 111.045197 54.0 121.029602 353.0 123.045197 60.0 137.024506 99.0 155.035004 109.0 173.045593 14.0 202.078796 30.0 405.118988 72.0 421.114014 13.0 487.327393 70.0 505.338013 23.0 527.155212 999.0 545.165405 13.0 545.239319 15.0 545.296021 30.0 547.348389 104.0 573.160889 27.0 591.283691 19.0 591.3396 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326572 PEPMASS=581.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 406.1264 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326572 SCANS=5033 57.0336 47.0 59.013 106.0 71.013199 63.0 72.992401 17.0 73.0289 15.0 75.008102 256.0 83.013298 23.0 85.028999 479.0 87.008301 25.0 89.024002 15.0 95.013496 143.0 99.008499 87.0 103.003502 59.0 111.008499 11.0 113.024399 999.0 114.027802 22.0 115.003899 19.0 116.011398 13.0 117.019402 40.0 121.029503 927.0 122.0327 27.0 129.019302 41.0 130.998398 12.0 157.014206 21.0 175.024796 321.0 192.066696 10.0 242.012894 16.0 256.065186 25.0 265.071106 37.0 283.082306 838.0 284.085602 53.0 297.061707 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326573 PEPMASS=482.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 270.0739 Da; putative annotation: N/A; putative formula: C12H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326573 SCANS=5034 79.9571 119.0 80.964897 164.0 132.045502 32.0 144.045502 13.0 188.036102 13.0 212.002396 999.0 213.005096 39.0 247.027802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326574 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 202.1206 Da; putative annotation: N/A; putative formula: C10H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326574 SCANS=5035 57.033798 30.0 59.013199 154.0 71.013298 119.0 72.9925 31.0 75.008202 75.0 79.956902 26.0 85.029099 505.0 87.008202 35.0 89.024002 25.0 95.013603 179.0 96.9599 54.0 99.008598 127.0 103.0037 66.0 113.024498 940.0 114.027901 21.0 115.003799 37.0 117.019501 39.0 124.007401 138.0 129.019501 34.0 139.1129 416.0 140.116501 25.0 141.001801 104.0 157.014099 11.0 157.123505 10.0 175.024796 225.0 175.039398 10.0 176.071793 24.0 192.033707 12.0 193.0354 10.0 201.113403 999.0 202.116806 44.0 240.033707 32.0 248.059799 55.0 298.075989 50.0 376.142914 75.0 377.143494 91.0 377.218689 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326575 PEPMASS=1163.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380984-01_C33H34N4O6_ (delta mass: 582.2439 Da; putative annotation: N/A; putative formula: C36H38O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326575 SCANS=5036 180.080399 21.0 194.097107 28.0 209.1091 12.0 221.109207 18.0 223.123505 32.0 290.071808 13.0 305.09491 15.0 318.125 112.0 323.140686 30.0 332.10379 439.0 333.109314 28.0 347.127899 186.0 348.131287 25.0 563.22998 49.0 581.241882 999.0 582.244873 204.0 583.250671 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326576 PEPMASS=1151.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00168892-03_C30H38O17_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-3-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl (delta mass: 482.15 Da; putative annotation: N/A; putative formula: C29H28N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8234:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326576 SCANS=5037 82.507599 18.0 85.0289 18.0 92.993301 15.0 113.021301 16.0 123.046303 14.0 127.037201 11.0 133.029907 64.0 134.038696 12.0 135.041107 66.0 136.0271 10.0 137.022598 20.0 148.048492 13.0 151.037094 40.0 153.014999 16.0 153.053101 11.0 161.022598 999.0 162.026901 15.0 162.9991 32.0 163.041199 44.0 176.0401 11.0 179.036102 89.0 203.050003 24.0 221.047394 15.0 227.006607 11.0 227.084503 12.0 300.028595 12.0 301.070404 15.0 307.079987 22.0 311.292114 15.0 320.75769 18.0 322.830902 13.0 479.116791 17.0 485.175201 10.0 487.183014 15.0 639.203186 33.0 640.205383 20.0 653.184998 13.0 669.151917 56.0 669.205383 604.0 670.20697 88.0 671.206604 26.0 673.965271 11.0 701.240906 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326577 PEPMASS=340.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 159.0538 Da; putative annotation: N/A; putative formula: C7H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326577 SCANS=5038 61.9874 53.0 61.987701 107.0 61.9879 165.0 61.988098 162.0 61.9884 102.0 61.988602 46.0 69.008499 85.0 69.008698 182.0 69.009003 286.0 69.0093 298.0 69.009598 196.0 69.009804 97.0 79.956703 55.0 79.957001 90.0 79.957298 101.0 79.957703 70.0 83.0243 96.0 83.024696 174.0 83.025002 240.0 83.025398 200.0 83.025703 119.0 83.0261 44.0 96.019302 61.0 96.019798 117.0 96.020203 171.0 96.020699 154.0 96.021103 95.0 96.959503 51.0 96.9599 76.0 96.960403 70.0 96.9608 43.0 114.055298 54.0 114.055901 75.0 114.056503 61.0 122.023201 39.0 138.029007 112.0 138.0298 233.0 138.030502 362.0 138.031296 363.0 138.032104 234.0 138.032898 111.0 181.032898 93.0 181.034103 332.0 181.035202 661.0 181.036407 999.0 181.037506 956.0 181.038696 607.0 181.039795 283.0 181.041 82.0 183.012497 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326578 PEPMASS=271.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326578 SCANS=5039 87.0084 28.0 89.024101 29.0 109.029404 74.0 125.024399 125.0 127.0401 181.0 143.035095 24.0 153.019501 151.0 171.029907 999.0 189.040497 815.0 189.058502 14.0 271.043304 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326579 PEPMASS=513.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 186.0291 Da; putative annotation: N/A; putative formula: C7H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:8243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326579 SCANS=5040 59.013199 28.0 71.013298 23.0 83.049896 181.0 89.0242 48.0 109.029503 59.0 121.029503 237.0 122.032898 15.0 147.045197 79.0 179.071396 82.0 205.087006 685.0 206.090302 84.0 217.086807 11.0 327.123688 999.0 328.127106 223.0 329.129791 14.0 477.176392 129.0 478.179596 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326580 PEPMASS=493.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 300.0267 Da; putative annotation: N/A; putative formula: C15H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:3873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326580 SCANS=5041 59.013199 51.0 71.013397 66.0 72.992599 137.0 73.029099 12.0 85.029099 64.0 89.024101 59.0 95.013603 12.0 101.024399 49.0 103.003799 75.0 105.215401 10.0 113.024399 169.0 129.019806 27.0 131.034698 52.0 133.014008 23.0 137.024307 117.0 151.003494 107.0 164.011398 15.0 165.017899 11.0 169.015198 12.0 175.024704 70.0 177.028702 15.0 178.998505 308.0 182.116806 10.0 193.014999 98.0 193.035202 986.0 223.059097 13.0 227.034698 21.0 231.029495 52.0 255.0298 36.0 270.995789 17.0 271.024811 385.0 299.019592 999.0 315.072388 16.0 317.03009 334.0 359.040985 18.0 477.047089 12.0 493.062012 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326581 PEPMASS=521.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 309.083 Da; putative annotation: N/A; putative formula: C11H15N7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326581 SCANS=5042 79.956703 118.0 80.964699 144.0 132.045807 34.0 135.044998 15.0 178.0513 16.0 212.002304 999.0 213.006393 46.0 213.999298 14.0 215.003006 15.0 249.089294 16.0 262.003693 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326582 PEPMASS=771.619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.5632 Da; putative annotation: N/A; putative formula: C39H76OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326582 SCANS=5043 59.012798 999.0 60.016102 44.0 71.012802 535.0 72.016197 40.0 72.991997 16.0 73.352798 14.0 83.012901 14.0 85.028603 18.0 87.007896 38.0 88.039597 16.0 89.023499 899.0 90.026802 64.0 95.013 15.0 101.023598 597.0 102.026901 63.0 113.023697 245.0 114.027702 12.0 119.034401 223.0 120.037598 11.0 131.0345 34.0 143.034805 41.0 149.045303 14.0 161.045197 18.0 168.042603 12.0 179.056107 15.0 239.238297 44.0 240.241394 15.0 280.264801 71.0 281.286285 44.0 282.287415 37.0 305.246887 15.0 306.251709 19.0 308.258911 15.0 310.283691 11.0 327.289612 15.0 328.292694 26.0 352.322815 43.0 353.3255 61.0 563.559082 10.0 590.55249 37.0 591.555786 245.0 609.568909 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326583 PEPMASS=559.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Val (delta mass: 280.1427 Da; putative annotation: N/A; putative formula: C9H17N10O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:16_b1t2_blank:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326583 SCANS=5044 89.968102 10.0 107.049202 95.0 112.075897 10.0 115.0868 67.0 116.070801 152.0 119.049599 19.0 127.086899 73.0 173.092697 70.0 180.066299 13.0 198.5289 11.0 231.329498 14.0 235.145401 27.0 279.135315 999.0 302.679993 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326584 PEPMASS=326.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(nitromethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 119.0664 Da; putative annotation: N/A; putative formula: C3H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326584 SCANS=5045 59.0126 12.0 68.202698 11.0 73.933098 11.0 78.957397 94.0 80.963402 41.0 84.043999 12.0 87.007202 41.0 96.967796 112.0 102.054398 131.0 105.0177 87.0 116.033897 55.0 118.037804 31.0 124.005798 50.0 128.0336 151.0 132.028198 47.0 135.027405 11.0 138.977997 20.0 145.060593 13.0 146.044006 999.0 157.0345 13.0 167.079193 12.0 171.005096 15.0 194.944397 11.0 207.042603 626.0 210.999893 58.0 228.062698 24.0 229.0103 141.0 326.098114 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326585 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 372.1568 Da; putative annotation: N/A; putative formula: C15H25N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097039_n:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326585 SCANS=5046 53.1978 36.0 56.552299 30.0 59.009701 45.0 59.012402 721.0 71.008698 50.0 71.012398 570.0 83.012398 66.0 83.048599 82.0 85.027802 74.0 85.775703 43.0 87.007202 47.0 89.022903 999.0 101.022903 140.0 112.9841 159.0 113.023003 170.0 119.033501 61.0 128.574295 40.0 149.044006 104.0 174.9543 63.0 183.670105 41.0 189.091095 251.0 190.062698 55.0 192.042496 71.0 195.066193 58.0 207.065598 155.0 219.066406 55.0 220.072998 205.0 227.417496 43.0 235.0979 182.0 295.134491 202.0 311.093414 84.0 326.117188 156.0 336.853485 44.0 341.140686 84.0 359.150391 74.0 371.149994 811.0 375.641998 47.0 475.197906 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326586 PEPMASS=457.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 150.0171 Da; putative annotation: N/A; putative formula: C5H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_26_HILICneg:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326586 SCANS=5047 45.050301 65.0 93.034798 87.0 112.5047 78.0 119.050903 286.0 121.030098 73.0 145.029999 106.0 149.024704 82.0 158.035095 68.0 245.047897 73.0 253.086395 152.0 265.087708 389.0 267.105804 148.0 279.104095 153.0 293.082001 950.0 295.095703 77.0 307.096405 447.0 325.108795 224.0 335.092712 76.0 337.072906 891.0 339.090515 111.0 351.087311 999.0 367.081787 305.0 369.096191 360.0 377.108398 92.0 379.079895 144.0 397.091888 381.0 421.092987 219.0 457.00589 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326587 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326587 SCANS=5048 93.033096 67.0 106.039703 12.0 107.024399 16.0 107.036301 54.0 108.0439 31.0 116.049301 22.0 118.028397 999.0 118.064697 36.0 120.043999 19.0 120.055199 11.0 131.036301 27.0 144.044205 77.0 146.059906 765.0 190.049896 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326588 PEPMASS=888.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 561.1053 Da; putative annotation: N/A; putative formula: C24H23N3O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326588 SCANS=5049 50.7449 52.0 52.501499 60.0 59.575199 52.0 62.282299 61.0 64.190598 54.0 65.607002 56.0 73.087097 57.0 82.194099 72.0 83.049698 180.0 83.640297 70.0 86.014603 59.0 91.912697 229.0 100.644897 70.0 120.973999 60.0 121.029404 122.0 126.039299 51.0 127.6595 71.0 128.392593 59.0 129.742599 63.0 133.789597 61.0 136.458694 65.0 145.170593 61.0 156.564697 61.0 190.557602 60.0 193.702698 68.0 205.086594 510.0 206.089798 146.0 226.558395 84.0 273.004303 172.0 274.01181 560.0 275.015106 147.0 285.975311 84.0 288.9151 69.0 300.999512 109.0 305.03009 298.0 306.033295 111.0 327.123688 999.0 328.126587 406.0 333.025208 279.0 334.027893 104.0 377.015594 108.0 398.042694 68.0 426.134796 76.0 440.889099 81.0 477.175995 129.0 628.242371 77.0 701.128723 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326589 PEPMASS=845.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 504.1717 Da; putative annotation: N/A; putative formula: C20H24N8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326589 SCANS=5050 57.7435 40.0 58.173199 37.0 59.013199 384.0 68.128197 49.0 69.254898 35.0 70.740501 37.0 71.013298 347.0 73.028999 62.0 74.306801 44.0 75.008003 53.0 81.802002 38.0 85.029099 51.0 87.008598 120.0 87.636497 37.0 87.668404 37.0 89.024101 999.0 89.714203 46.0 91.793098 41.0 91.796402 42.0 91.913696 41.0 92.013802 39.0 101.0243 463.0 113.024399 334.0 117.726097 41.0 117.864799 47.0 118.051003 50.0 119.034897 165.0 128.187195 43.0 129.300598 42.0 131.035004 86.0 143.035004 78.0 149.045303 55.0 161.0457 131.0 162.565903 50.0 167.339294 44.0 173.045898 44.0 179.056 485.0 221.066406 311.0 248.900803 49.0 267.072113 361.0 300.998688 85.0 324.939087 56.0 341.109711 203.0 350.135498 59.0 463.685089 48.0 503.161987 238.0 562.569275 53.0 622.448486 49.0 679.984924 55.0 801.06311 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326590 PEPMASS=895.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercitrin (delta mass: 448.1013 Da; putative annotation: N/A; putative formula: C22H24O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:9522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326590 SCANS=5051 52.258099 25.0 52.661098 25.0 54.5546 26.0 55.5737 26.0 56.1777 32.0 57.249001 30.0 61.693501 34.0 62.838501 27.0 68.574501 29.0 73.655197 33.0 81.126503 30.0 87.6129 30.0 91.9133 96.0 119.696297 39.0 120.890404 30.0 130.707397 33.0 151.003693 52.0 178.998596 69.0 198.373703 38.0 267.222412 31.0 300.027313 869.0 301.034912 999.0 302.038605 143.0 328.026093 33.0 336.550598 44.0 339.417206 37.0 358.919006 33.0 447.092712 772.0 448.096893 174.0 502.353607 40.0 550.716187 40.0 574.568176 35.0 575.203003 41.0 597.742798 35.0 654.94928 43.0 828.012085 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326591 PEPMASS=975.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (4aR,4bR,10aR,12aS)-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (delta mass: 488.2302 Da; putative annotation: N/A; putative formula: C31H37OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8496:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326591 SCANS=5052 171.029999 34.0 179.0672 18.0 183.031998 14.0 205.086395 12.0 223.067001 13.0 235.103806 13.0 245.118103 62.0 261.077301 16.0 271.1315 23.0 276.098907 18.0 293.148407 16.0 295.170593 19.0 311.129486 27.0 313.177795 23.0 319.133087 15.0 321.187286 13.0 322.993896 12.0 323.168213 75.0 324.138092 21.0 326.157196 15.0 334.155487 32.0 335.130798 19.0 339.160706 65.0 341.17691 177.0 343.147614 14.0 365.174805 17.0 367.155701 172.0 368.156799 13.0 373.134399 15.0 374.132202 20.0 383.152191 16.0 383.187988 24.0 385.164795 18.0 393.167786 36.0 399.186615 44.0 411.1427 142.0 411.180695 52.0 412.152313 24.0 417.194794 30.0 425.199188 24.0 443.172089 202.0 444.176086 35.0 455.168304 159.0 456.172791 36.0 459.204407 26.0 469.190796 76.0 485.331604 77.0 486.327209 16.0 487.196991 999.0 488.199493 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326592 PEPMASS=470.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 170.0065 Da; putative annotation: N/A; putative formula: C3H6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326592 SCANS=5053 78.961403 69.0 96.973602 35.0 169.001801 14.0 282.044403 39.0 300.05899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326593 PEPMASS=532.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 303.1074 Da; putative annotation: N/A; putative formula: C12H21N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326593 SCANS=5054 78.960899 121.0 96.970001 252.0 138.981293 36.0 211.005005 372.0 224.032593 135.0 225.050507 362.0 229.013901 999.0 258.025085 145.0 284.099213 152.0 300.046112 209.0 302.015015 681.0 302.049896 314.0 302.09259 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326594 PEPMASS=404.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 174.9957 Da; putative annotation: N/A; putative formula: C6HN5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326594 SCANS=5055 78.959297 99.0 88.040298 69.0 96.968201 381.0 138.980606 228.0 174.039398 305.0 192.994507 26.0 211.005096 108.0 228.284103 28.0 229.010498 999.0 231.117401 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326595 PEPMASS=401.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 172.0313 Da; putative annotation: N/A; putative formula: C14H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326595 SCANS=5056 78.959999 140.0 96.970299 547.0 138.981995 251.0 193.000305 97.0 229.012604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326596 PEPMASS=647.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sophoraflavonoloside (delta mass: 37.9549 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326596 SCANS=5057 125.023102 16.0 151.002304 14.0 165.054703 10.0 178.997803 29.0 193.050293 11.0 209.029602 10.0 227.034897 13.0 255.0298 40.0 256.035797 14.0 257.046112 18.0 271.060608 12.0 283.024414 23.0 284.032806 999.0 285.039093 750.0 286.042389 143.0 287.045685 22.0 300.028198 15.0 307.140411 29.0 429.082703 39.0 430.087585 13.0 609.146973 233.0 610.14978 126.0 611.150818 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326597 PEPMASS=483.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 190.1189 Da; putative annotation: N/A; putative formula: C13H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326597 SCANS=5058 57.033001 12.0 59.012199 25.0 68.921097 11.0 113.095497 318.0 116.927299 30.0 125.096199 66.0 135.115707 11.0 139.111099 30.0 167.106201 68.0 171.102203 260.0 177.126297 12.0 179.106201 54.0 185.116898 78.0 187.095901 33.0 195.138702 55.0 249.223099 72.0 293.210907 999.0 293.239105 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326598 PEPMASS=402.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.0236 Da; putative annotation: N/A; putative formula: CH5N9O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326598 SCANS=5059 59.012402 468.0 60.015701 50.0 63.673302 23.0 64.306503 23.0 67.475601 167.0 67.479599 45.0 68.7099 25.0 71.012398 313.0 72.015701 57.0 74.307899 23.0 87.007401 45.0 89.023003 999.0 90.026299 278.0 98.6782 25.0 101.023003 289.0 102.026001 96.0 113.023003 276.0 114.026497 154.0 119.033501 403.0 120.036903 124.0 128.871597 28.0 131.033493 39.0 132.036697 26.0 143.033295 138.0 144.036896 97.0 148.9897 163.0 149.990906 50.0 161.044205 108.0 162.047699 47.0 179.055206 333.0 180.058502 337.0 203.000702 105.0 204.002197 112.0 213.901901 24.0 221.0112 165.0 222.013107 208.0 271.112396 24.0 288.791687 24.0 341.108002 102.0 342.111694 794.0 366.05661 41.0 381.859985 27.0 384.065887 49.0 384.259186 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326599 PEPMASS=975.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biotin (delta mass: 732.2652 Da; putative annotation: N/A; putative formula: C38H44N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_05:scan:2354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326599 SCANS=5060 54.130901 35.0 59.067299 11.0 64.122902 13.0 74.0056 17.0 76.976402 14.0 84.173103 15.0 93.455704 14.0 96.938698 60.0 122.096497 17.0 129.408798 14.0 139.510498 15.0 152.725693 13.0 156.084396 24.0 166.086594 80.0 199.090698 15.0 200.074707 100.0 229.004395 17.0 243.055099 36.0 243.080704 999.0 243.117996 20.0 347.470612 15.0 487.169403 595.0 858.0578 17.0 913.053772 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326600 PEPMASS=805.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 612.3701 Da; putative annotation: N/A; putative formula: C33H56O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326600 SCANS=5061 57.033401 87.0 59.012798 347.0 59.209999 24.0 61.987301 41.0 70.2332 24.0 70.245697 28.0 71.012802 528.0 72.992104 343.0 73.028397 67.0 75.007698 370.0 77.229698 28.0 80.132896 25.0 80.151901 27.0 80.2481 28.0 82.5149 30.0 83.012901 56.0 85.028503 525.0 86.698898 26.0 87.007797 146.0 89.023201 122.0 91.609299 26.0 95.012703 121.0 99.007797 207.0 101.023102 92.0 103.002602 160.0 111.376404 26.0 112.984497 105.0 113.018997 49.0 113.023499 999.0 114.468399 26.0 115.002602 96.0 117.018204 50.0 129.018402 41.0 129.185501 25.0 131.033997 82.0 133.013596 29.0 148.295197 25.0 157.013504 76.0 161.333405 24.0 175.024399 198.0 193.035004 450.0 212.610703 33.0 289.056 31.0 319.693512 27.0 351.057098 430.0 442.219086 28.0 443.008392 28.0 570.359985 27.0 729.837891 25.0 805.403992 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326601 PEPMASS=686.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180544-02![(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326601 SCANS=5062 85.7957 28.0 113.023499 53.0 133.029099 51.0 135.044006 70.0 148.746704 69.0 149.306107 30.0 161.023804 999.0 173.530396 52.0 173.549194 116.0 179.033997 47.0 208.422699 25.0 244.496597 30.0 307.979889 33.0 396.863007 25.0 461.167603 102.0 623.20282 825.0 623.310303 31.0 624.205627 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326602 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 136.041 Da; putative annotation: N/A; putative formula: C3H9N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326602 SCANS=5063 65.038002 17.0 91.017197 161.0 93.033096 17.0 109.027802 427.0 109.773804 11.0 121.027702 261.0 123.007103 22.0 123.043098 13.0 125.838402 11.0 126.511398 10.0 133.028503 17.0 135.007202 623.0 135.043503 999.0 142.253494 11.0 149.022903 135.0 149.717804 11.0 153.017899 70.0 163.001907 68.0 170.755905 10.0 215.094101 12.0 227.070404 23.0 243.065399 611.0 253.0513 12.0 256.036591 38.0 266.246399 11.0 271.060394 511.0 271.228302 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326603 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzaldehyde (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C3:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326603 SCANS=5064 54.4286 38.0 57.990601 33.0 58.5275 26.0 59.013199 42.0 59.512901 31.0 66.7556 32.0 75.008003 35.0 78.145798 31.0 78.9067 37.0 90.351402 35.0 91.153099 36.0 92.9599 36.0 123.045097 37.0 136.016495 999.0 137.024704 47.0 150.031998 54.0 151.040207 233.0 151.077301 66.0 165.019104 46.0 165.055298 69.0 180.007095 115.0 180.043304 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326604 PEPMASS=831.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040"" (delta mass: 416.1078 Da; putative annotation: N/A; putative formula: C27H17N2OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326604 SCANS=5065 117.0326 22.0 195.0271 14.0 265.046814 21.0 267.065796 658.0 277.051392 77.0 295.062012 832.0 296.065002 18.0 307.059387 31.0 325.073303 52.0 415.104492 999.0 416.105713 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326605 PEPMASS=527.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E)-2,6-Dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one (delta mass: 264.133 Da; putative annotation: N/A; putative formula: C11H24N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326605 SCANS=5066 107.049103 43.0 111.041702 21.0 135.044495 23.0 144.882706 21.0 145.064102 56.0 149.053207 74.0 151.042404 34.0 151.077393 18.0 162.031403 22.0 162.070404 29.0 175.072006 24.0 189.052307 13.0 201.093201 22.0 203.108307 32.0 210.063293 26.0 215.107101 22.0 220.101593 12.0 221.114304 42.0 235.242599 15.0 245.115997 27.0 248.104095 42.0 263.127991 999.0 263.183289 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326606 PEPMASS=250.834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 57.7983 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326606 SCANS=5067 53.924 14.0 59.012501 209.0 66.403801 13.0 71.012604 111.0 72.991699 228.0 73.028198 77.0 74.322998 15.0 85.028198 115.0 87.007103 18.0 89.023102 101.0 92.921799 12.0 92.926697 999.0 95.012604 38.0 101.023102 83.0 103.002403 117.0 108.900902 18.0 113.023201 254.0 117.395401 15.0 129.718094 15.0 131.033905 67.0 133.013397 38.0 138.317505 15.0 157.013504 29.0 176.898407 130.0 193.034698 273.0 213.087402 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326607 PEPMASS=308.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 133.0529 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326607 SCANS=5068 57.033901 54.0 59.013199 227.0 71.013397 104.0 72.992599 28.0 73.029099 13.0 73.696602 11.0 75.008301 207.0 79.956902 65.0 85.029198 547.0 86.032898 14.0 87.008598 112.0 89.024101 64.0 90.886101 11.0 93.034599 121.0 95.013702 158.0 96.9599 191.0 99.008797 164.0 103.003403 18.0 112.985802 16.0 113.024597 672.0 114.027901 19.0 114.035301 11.0 115.003899 21.0 117.019302 105.0 123.032997 15.0 124.007698 21.0 129.019608 59.0 130.729599 11.0 131.071701 48.0 132.045593 584.0 133.048096 13.0 138.056198 103.0 157.014801 20.0 160.040298 46.0 163.040695 17.0 172.991394 999.0 173.995102 13.0 175.024704 89.0 188.986603 84.0 206.417099 11.0 207.685196 12.0 228.665298 12.0 229.008606 18.0 238.962997 19.0 239.998199 57.0 241.003494 20.0 262.236389 11.0 267.13559 17.0 308.078613 154.0 308.118286 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326608 PEPMASS=541.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.0698 Da; putative annotation: N/A; putative formula: C15H14N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326608 SCANS=5069 59.0135 46.0 71.013802 103.0 72.992897 87.0 75.008499 21.0 84.990601 32.0 85.029503 146.0 89.024399 54.0 92.063698 20.0 92.132599 17.0 95.013901 46.0 99.008797 37.0 101.024002 17.0 103.003799 92.0 112.985802 81.0 113.016403 42.0 113.024498 953.0 129.019897 26.0 131.034897 74.0 133.014206 109.0 135.195999 17.0 141.070496 19.0 153.017197 36.0 153.099594 19.0 154.996307 219.0 157.014206 25.0 158.036896 102.0 166.995102 18.0 169.066101 36.0 170.073502 24.0 173.060898 122.0 175.009094 22.0 175.024796 611.0 175.075897 81.0 184.053299 24.0 185.097 132.0 192.973297 54.0 193.017395 34.0 193.0354 999.0 199.077301 23.0 202.064301 20.0 215.017502 280.0 229.086594 124.0 235.045898 29.0 243.013107 21.0 297.074402 466.0 311.091309 51.0 399.108002 20.0 405.11911 264.0 427.1008 179.0 473.109589 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326609 PEPMASS=562.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 416.1532 Da; putative annotation: N/A; putative formula: C21H20N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326609 SCANS=5070 70.029602 12.0 74.024597 46.0 84.045197 12.0 104.035301 15.0 116.035301 117.0 146.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326610 PEPMASS=455.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 280.0903 Da; putative annotation: N/A; putative formula: C9H16N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326610 SCANS=5071 59.0135 58.0 71.013603 41.0 75.008598 62.0 85.029503 130.0 92.063599 48.0 95.013496 50.0 96.1082 22.0 99.008698 83.0 103.003601 81.0 112.985802 62.0 113.016197 21.0 113.024399 999.0 115.003502 30.0 117.019402 25.0 129.019302 31.0 132.916397 22.0 143.107697 289.0 175.024704 485.0 193.0354 190.0 211.094894 225.0 211.134598 41.0 279.160187 79.0 279.194092 36.0 319.140015 504.0 387.128113 210.0 415.990997 21.0 430.0849 21.0 455.229095 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326611 PEPMASS=582.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 370.088 Da; putative annotation: N/A; putative formula: C12H24N2O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326611 SCANS=5072 58.722198 22.0 73.716797 23.0 79.957001 36.0 80.965103 50.0 104.490303 24.0 109.387703 24.0 212.002396 999.0 213.004395 38.0 213.999405 39.0 245.063599 25.0 294.962494 34.0 313.698486 24.0 357.54071 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326612 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 144.0787 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326612 SCANS=5073 55.025902 13.0 57.033501 23.0 59.012699 999.0 60.015999 177.0 61.938099 15.0 61.987099 25.0 71.0112 30.0 71.012703 411.0 72.016098 77.0 72.992104 26.0 73.028198 14.0 75.604103 14.0 83.012703 19.0 85.028397 60.0 86.0317 19.0 87.0075 15.0 89.023201 365.0 90.026604 66.0 92.708504 15.0 96.650398 14.0 97.056 15.0 101.0233 200.0 102.026398 65.0 113.023201 140.0 114.026703 51.0 116.049599 163.0 117.053001 223.0 117.608803 15.0 119.034103 127.0 120.037201 61.0 125.023003 13.0 134.036499 17.0 135.044006 27.0 141.817596 14.0 143.107697 14.0 144.036804 17.0 160.0392 284.0 161.043106 286.0 163.039307 35.0 195.179092 14.0 202.050293 90.0 203.053406 177.0 218.542099 37.0 224.256393 15.0 231.076599 15.0 233.064407 26.0 239.229202 14.0 262.071686 32.0 263.075592 211.0 323.09729 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326613 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1733 Da; putative annotation: N/A; putative formula: C15H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:6409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326613 SCANS=5074 53.316898 204.0 56.6269 174.0 56.866901 194.0 57.777199 182.0 59.012798 528.0 64.175903 180.0 71.012802 518.0 89.023201 999.0 91.908997 185.0 101.023399 582.0 101.098396 209.0 113.023201 259.0 117.636597 204.0 131.033707 219.0 135.004395 180.0 149.044403 367.0 154.953598 208.0 175.223602 197.0 179.055695 353.0 216.177902 591.0 218.883698 207.0 303.494507 247.0 303.513794 327.0 351.368591 234.0 385.397308 193.0 435.223206 605.0 437.144897 272.0 481.136414 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326614 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326614 SCANS=5075 58.298599 11.0 58.300999 12.0 58.4118 11.0 58.418301 13.0 58.423401 14.0 58.430599 11.0 58.432301 11.0 58.435398 15.0 58.4403 14.0 58.442699 13.0 58.445999 20.0 58.448502 19.0 58.450199 22.0 58.468601 13.0 58.474602 14.0 69.202599 11.0 71.013802 321.0 75.334297 11.0 84.550598 11.0 84.622299 12.0 87.008598 37.0 90.377899 11.0 92.498901 13.0 96.333702 11.0 97.277496 12.0 99.045197 20.0 102.888603 13.0 103.518097 13.0 115.003502 116.0 121.469101 12.0 131.438705 16.0 131.457108 20.0 131.475403 18.0 131.485001 27.0 131.489502 17.0 131.494904 21.0 131.5009 54.0 131.510605 23.0 131.515701 30.0 131.520905 20.0 131.527298 17.0 131.539505 22.0 131.574799 13.0 131.586395 13.0 131.665695 11.0 132.537201 11.0 143.034607 999.0 143.040802 26.0 143.044205 13.0 145.399307 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326615 PEPMASS=690.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 515.2311 Da; putative annotation: N/A; putative formula: C24H41N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_164NEG:scan:5608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326615 SCANS=5076 71.014 37.0 72.993301 40.0 73.0298 18.0 83.291603 10.0 85.029999 380.0 86.033302 37.0 89.024902 14.0 90.867401 10.0 95.014503 114.0 96.017899 20.0 101.025002 16.0 103.004402 14.0 106.5252 11.0 113.0252 999.0 114.028503 138.0 114.308197 10.0 131.035904 44.0 133.015198 33.0 134.025803 120.0 135.029007 23.0 157.015106 15.0 175.026199 318.0 176.029495 66.0 194.688904 11.0 251.5327 10.0 278.13739 166.0 279.140594 171.0 301.4086 11.0 396.161713 11.0 398.17981 18.0 458.127014 10.0 513.224976 42.0 514.226929 184.0 514.288574 25.0 603.113281 11.0 690.262329 69.0 690.325012 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326616 PEPMASS=673.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.2332 Da; putative annotation: N/A; putative formula: C25H35N6OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:5651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326616 SCANS=5077 71.014198 32.0 72.993401 26.0 73.0298 19.0 85.0299 387.0 89.025002 10.0 95.014397 129.0 96.960602 15.0 99.0093 13.0 101.024902 25.0 113.025002 999.0 115.004204 19.0 131.035706 51.0 133.014999 36.0 157.015198 20.0 175.025894 308.0 278.136993 239.0 397.174713 253.0 497.228088 137.0 673.258484 36.0 673.322205 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326617 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:5084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326617 SCANS=5078 59.012798 323.0 71.012802 311.0 72.991898 14.0 73.028297 14.0 83.012604 13.0 85.028397 51.0 87.007698 59.0 88.778397 10.0 89.009697 15.0 89.0233 856.0 89.028099 16.0 89.040703 13.0 90.026604 13.0 95.012497 12.0 101.0233 440.0 102.026703 10.0 112.984703 10.0 113.0233 239.0 119.033897 291.0 125.023499 29.0 128.034302 12.0 131.033905 51.0 143.033905 125.0 145.060898 22.0 149.044403 48.0 157.049805 11.0 161.044495 178.0 179.055099 499.0 180.058701 19.0 193.070999 63.0 217.227402 11.0 355.018585 12.0 355.123901 999.0 356.127106 80.0 401.130493 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326618 PEPMASS=471.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 235.0631 Da; putative annotation: N/A; putative formula: C15H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-27:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326618 SCANS=5079 59.59 26.0 149.060196 18.0 207.068497 100.0 208.072601 12.0 236.071304 999.0 237.074799 138.0 290.012085 14.0 292.006409 155.0 293.009705 19.0 335.994385 27.0 469.218597 22.0 470.225708 15.0 471.238403 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326619 PEPMASS=784.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_CID30_170918 (delta mass: 483.0721 Da; putative annotation: N/A; putative formula: C19H17N9OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326619 SCANS=5080 89.039398 31.0 91.459 33.0 95.014 36.0 117.034599 86.0 119.050102 34.0 123.009003 33.0 125.024399 32.0 129.033997 36.0 132.022202 44.0 133.029007 44.0 145.029495 178.0 146.033997 60.0 147.044693 68.0 156.443695 25.0 157.029404 57.0 161.0242 51.0 163.040298 70.0 164.043594 55.0 172.016907 24.0 173.024002 115.0 174.029602 35.0 175.039795 37.0 185.024307 76.0 189.019699 45.0 191.035797 43.0 198.981796 25.0 200.011902 45.0 201.018906 111.0 202.023499 40.0 203.034698 99.0 226.998505 31.0 229.013504 220.0 230.016907 53.0 231.029602 32.0 245.009003 82.0 246.012405 27.0 249.041 74.0 257.009308 90.0 258.015503 94.0 269.448303 29.0 273.005005 34.0 275.019714 425.0 276.023499 300.0 283.997406 62.0 285.001404 44.0 299.990906 53.0 300.998596 999.0 302.002594 720.0 606.581116 28.0 698.489014 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326620 PEPMASS=553.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 210.125 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326620 SCANS=5081 57.034698 17.0 59.013901 999.0 67.050499 10.0 71.013901 269.0 73.029602 99.0 78.959198 19.0 83.013901 37.0 85.029503 86.0 87.009102 15.0 89.024498 121.0 91.460197 29.0 95.014198 19.0 99.009102 15.0 99.045303 12.0 99.926102 23.0 101.024498 141.0 103.040398 14.0 113.024498 58.0 116.928596 67.0 119.034798 29.0 121.050697 80.0 125.025002 11.0 161.045593 47.0 163.061905 15.0 179.056702 19.0 181.051804 25.0 187.0616 12.0 207.139404 31.0 209.118607 61.0 225.149796 95.0 227.1064 16.0 227.129196 374.0 251.129898 11.0 265.093109 105.0 269.140594 23.0 283.103699 174.0 287.152191 26.0 325.116486 16.0 517.234924 17.0 535.238586 67.0 553.250488 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326621 PEPMASS=549.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326621 SCANS=5082 89.022301 42.0 89.023102 54.0 89.023903 40.0 101.023201 44.0 119.031898 49.0 119.033096 77.0 119.034401 79.0 119.035599 51.0 128.954193 38.0 128.955597 119.0 128.957001 209.0 128.958298 282.0 128.959702 229.0 128.961105 135.0 128.962494 47.0 161.044495 48.0 161.046402 42.0 179.050293 77.0 179.052597 142.0 179.054794 199.0 179.057098 171.0 179.059402 103.0 179.061707 40.0 312.907806 43.0 312.912994 70.0 312.918304 86.0 312.923492 64.0 312.928802 36.0 323.087097 39.0 323.09259 69.0 323.098114 94.0 323.103607 76.0 323.1091 45.0 341.090515 37.0 341.096497 113.0 341.102509 192.0 341.10849 244.0 341.11441 187.0 341.120392 108.0 341.126404 37.0 380.944702 42.0 380.951813 37.0 503.122894 73.0 503.133698 265.0 503.144409 587.0 503.15509 936.0 503.165802 999.0 503.176514 669.0 503.187195 342.0 503.197906 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326622 PEPMASS=473.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326622 SCANS=5083 53.785702 15.0 67.431801 16.0 72.634003 16.0 78.227798 14.0 78.619102 16.0 83.050003 336.0 85.830002 14.0 87.5877 16.0 93.034401 86.0 95.570702 18.0 97.007202 18.0 97.477097 16.0 99.045197 30.0 109.029404 25.0 110.297798 16.0 118.0382 17.0 121.029602 340.0 122.032898 29.0 133.855194 19.0 169.014297 19.0 189.092102 61.0 199.808899 18.0 204.202301 21.0 205.086807 519.0 206.090805 83.0 217.087204 28.0 283.619598 16.0 311.128693 999.0 312.131805 248.0 325.472412 19.0 408.446991 17.0 445.355499 22.0 470.470093 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326623 PEPMASS=402.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 61.7211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326623 SCANS=5084 59.012402 118.0 60.015701 12.0 71.012398 70.0 72.0159 16.0 87.007401 13.0 89.022903 208.0 90.026299 54.0 101.023003 67.0 102.026299 24.0 113.0233 54.0 114.026604 27.0 119.033501 102.0 120.036903 38.0 121.028603 13.0 131.0336 18.0 132.037201 10.0 143.033997 43.0 144.037094 27.0 149.044403 14.0 161.0448 59.0 162.047806 35.0 179.055603 256.0 180.058594 170.0 181.059494 35.0 281.247894 24.0 341.108002 203.0 342.111206 999.0 343.11261 265.0 402.176086 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326624 PEPMASS=504.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 325.8439 Da; putative annotation: N/A; putative formula: C10H-2O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326624 SCANS=5085 59.012501 640.0 71.012497 33.0 89.022903 153.0 94.923798 14.0 101.023201 44.0 113.023499 34.0 116.9711 13.0 119.033798 107.0 143.034302 17.0 149.0448 11.0 152.994507 12.0 161.045105 56.0 177.091705 40.0 179.056 260.0 213.090302 10.0 213.100601 13.0 255.2323 19.0 279.232697 136.0 280.237915 64.0 281.249207 88.0 283.2659 82.0 284.267487 83.0 303.232605 14.0 307.264099 48.0 341.108887 999.0 363.092407 92.0 407.07901 16.0 423.114807 20.0 445.093597 13.0 445.369812 22.0 504.310089 38.0 504.401398 18.0 504.481995 15.0 505.052094 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326625 PEPMASS=406.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.2529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_31_10:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326625 SCANS=5086 53.8946 38.0 59.012501 356.0 59.803501 32.0 64.275299 32.0 64.3451 43.0 67.137001 351.0 67.139 69.0 71.012398 259.0 73.766403 33.0 79.011703 37.0 87.211403 38.0 89.023102 863.0 98.023598 60.0 100.039101 529.0 101.023102 316.0 113.023399 158.0 119.033897 206.0 120.022003 33.0 124.281097 30.0 128.034302 999.0 131.034103 77.0 142.050003 220.0 143.033997 80.0 161.045105 73.0 163.578598 34.0 170.045303 146.0 179.055298 507.0 188.056198 65.0 221.066498 199.0 256.180695 46.0 307.329102 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326626 PEPMASS=749.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 434.1418 Da; putative annotation: N/A; putative formula: C31H18N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1001:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326626 SCANS=5087 108.021698 248.0 109.029602 115.0 151.040207 10.0 152.011597 526.0 153.019394 166.0 163.040207 13.0 165.019394 12.0 202.078796 41.0 315.071899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326627 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 360.0831 Da; putative annotation: N/A; putative formula: C12H25O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_16_HILICneg:scan:14270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326627 SCANS=5088 50.6786 97.0 59.014198 330.0 65.689598 92.0 71.014198 451.0 73.029701 371.0 89.025002 379.0 97.0298 220.0 101.024803 588.0 113.0252 394.0 118.7528 89.0 119.035797 174.0 143.035004 167.0 161.045807 999.0 179.056595 395.0 220.475906 88.0 221.066605 576.0 243.0504 205.0 281.092499 85.0 341.110992 287.0 383.121704 520.0 425.129089 233.0 443.140991 168.0 469.458588 92.0 545.172424 569.0 587.189087 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326628 PEPMASS=901.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.2069 Da; putative annotation: N/A; putative formula: C55H30S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326628 SCANS=5089 53.9496 11.0 58.1222 11.0 59.012501 573.0 67.448097 10.0 71.012497 485.0 73.028198 82.0 74.312897 11.0 83.012497 22.0 85.028198 40.0 87.007401 74.0 89.023102 999.0 95.012703 24.0 101.023102 480.0 107.033997 20.0 113.023201 359.0 113.030899 25.0 119.033798 458.0 125.023598 74.0 131.033905 133.0 143.033905 183.0 145.009705 12.0 149.044601 52.0 161.044693 289.0 179.055405 868.0 196.707397 13.0 221.066696 176.0 446.835693 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326629 PEPMASS=654.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 475.366 Da; putative annotation: N/A; putative formula: C29H49NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E5:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326629 SCANS=5090 59.013199 477.0 71.013496 325.0 77.486298 179.0 79.015099 199.0 89.024498 999.0 89.427399 204.0 91.919601 227.0 101.025002 225.0 113.024696 310.0 119.0355 398.0 126.471497 212.0 129.089096 206.0 176.841003 230.0 179.057205 425.0 226.140503 242.0 331.807312 223.0 364.19989 255.0 654.489685 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326630 PEPMASS=739.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 412.1709 Da; putative annotation: N/A; putative formula: C24H28O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:11395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326630 SCANS=5091 56.433201 13.0 59.013199 18.0 71.013397 18.0 83.049797 125.0 90.309402 14.0 93.961601 13.0 94.692703 14.0 100.684402 13.0 100.937202 16.0 103.320297 15.0 109.029503 34.0 117.050102 14.0 121.029503 86.0 125.024498 22.0 147.045303 23.0 179.070999 25.0 187.884399 14.0 190.784302 15.0 190.968994 19.0 193.911606 14.0 205.086807 233.0 206.090698 23.0 206.447205 15.0 223.132507 80.0 227.068893 96.0 227.127701 21.0 249.110504 173.0 250.1138 34.0 263.126099 999.0 264.129395 151.0 267.122986 20.0 285.490692 17.0 291.121307 274.0 292.125214 26.0 299.712891 15.0 299.933899 17.0 311.128601 19.0 327.123596 568.0 328.127502 106.0 349.105499 234.0 350.109497 21.0 366.895386 19.0 399.315002 19.0 426.633911 16.0 436.578888 15.0 543.300598 17.0 566.544312 18.0 633.295227 18.0 644.055176 18.0 734.62561 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326631 PEPMASS=667.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 340.1144 Da; putative annotation: N/A; putative formula: C13H12N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326631 SCANS=5092 50.495201 17.0 51.817299 15.0 55.616402 18.0 56.715199 17.0 58.943901 19.0 59.013199 41.0 63.875999 17.0 66.005798 18.0 66.713402 18.0 71.013199 22.0 83.049896 174.0 89.0242 38.0 91.912201 48.0 91.914902 46.0 95.050598 25.0 109.029503 77.0 112.985497 29.0 121.029701 220.0 147.045105 75.0 153.403793 22.0 161.060898 29.0 169.014206 37.0 179.071304 89.0 203.071503 84.0 205.086899 819.0 206.090607 69.0 210.024902 23.0 222.059799 22.0 234.534805 24.0 279.872589 24.0 300.997803 45.0 310.561615 25.0 324.175995 23.0 325.107788 132.0 327.123688 999.0 328.126892 195.0 413.999115 25.0 419.696289 23.0 477.175507 143.0 478.178711 54.0 485.123993 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326632 PEPMASS=669.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 342.0944 Da; putative annotation: N/A; putative formula: C20H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:9745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326632 SCANS=5093 50.1287 82.0 56.408401 77.0 59.013302 101.0 64.094002 95.0 65.923203 77.0 69.903999 82.0 70.918297 83.0 71.270599 87.0 74.0895 83.0 76.629898 85.0 77.624298 91.0 78.131203 80.0 79.941803 86.0 83.049698 157.0 83.308998 80.0 85.036301 102.0 85.241402 104.0 86.0756 79.0 89.023804 84.0 91.9142 101.0 96.256401 97.0 102.504601 99.0 109.029198 99.0 116.5765 82.0 118.545601 81.0 120.847298 80.0 121.029503 179.0 135.045105 202.0 161.024399 601.0 169.014206 274.0 171.332703 99.0 179.034897 948.0 205.087097 496.0 221.045303 379.0 251.056107 343.0 281.065887 492.0 327.123505 999.0 328.127808 134.0 341.087494 130.0 426.772888 108.0 573.043213 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326633 PEPMASS=436.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 257.0702 Da; putative annotation: N/A; putative formula: C15H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326633 SCANS=5094 57.769901 61.0 59.014099 918.0 71.014198 412.0 83.014603 62.0 85.0299 87.0 89.024696 493.0 91.520798 57.0 101.024696 359.0 113.025002 256.0 119.0355 208.0 135.413803 60.0 186.057205 306.0 195.792206 66.0 214.052704 424.0 216.066299 115.0 228.068497 137.0 232.063599 110.0 256.062714 952.0 257.070709 242.0 258.077393 410.0 273.062592 83.0 274.074402 157.0 376.105408 209.0 386.127289 57.0 394.11261 123.0 436.125793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326634 PEPMASS=257.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Thr (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S2_W1:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326634 SCANS=5095 58.0285 20.0 74.024696 281.0 85.038101 25.0 87.055801 157.0 131.031204 20.0 131.046799 999.0 175.0728 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326635 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 88.0529 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_04:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326635 SCANS=5096 55.0196 20.0 59.014 960.0 71.013298 350.0 73.028801 56.0 78.918404 12.0 80.047897 12.0 80.917198 413.0 80.964897 272.0 83.013901 36.0 85.029602 85.0 87.009903 25.0 87.045303 999.0 89.024399 258.0 99.044098 13.0 101.024101 13.0 103.040298 114.0 107.052002 54.0 125.024597 88.0 127.039497 59.0 145.046097 63.0 147.048004 24.0 163.066803 17.0 169.066605 34.0 206.996399 38.0 250.997192 42.0 251.010498 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326636 PEPMASS=534.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 219.1106 Da; putative annotation: N/A; putative formula: C9H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326636 SCANS=5097 88.040398 43.0 108.021698 318.0 109.029503 166.0 146.082306 54.0 151.0401 12.0 152.011597 561.0 152.022705 10.0 153.019394 234.0 163.0401 18.0 165.019394 12.0 173.500198 11.0 202.078796 85.0 202.0961 17.0 202.100494 11.0 218.1035 113.0 315.072205 999.0 315.089508 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326637 PEPMASS=1041.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 866.3969 Da; putative annotation: N/A; putative formula: C40H66O18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:7117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326637 SCANS=5098 72.9916 210.0 85.028 359.0 86.7006 20.0 92.108299 50.0 95.012398 118.0 99.0075 21.0 101.0233 19.0 103.0019 31.0 105.017899 284.0 109.897903 18.0 113.023003 999.0 131.033798 22.0 134.260605 19.0 161.007996 43.0 175.023895 280.0 193.034302 155.0 289.38089 18.0 319.031189 27.0 471.104614 23.0 591.855774 20.0 865.393188 31.0 965.200317 36.0 1009.394775 92.0 1041.427612 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326638 PEPMASS=279.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 89.9972 Da; putative annotation: N/A; putative formula: C3H-2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326638 SCANS=5099 69.665398 34.0 90.923698 12.0 90.933701 39.0 91.931503 207.0 96.874702 11.0 109.942299 57.0 130.087494 35.0 178.873993 11.0 187.004898 47.0 189.020996 999.0 189.029907 15.0 190.874207 10.0 205.0159 64.0 207.031601 236.0 212.8797 15.0 214.927002 27.0 221.0672 125.0 233.010895 243.0 235.026398 173.0 251.0215 455.0 279.109192 92.0 279.123596 20.0 279.136597 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326639 PEPMASS=241.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 39.032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326639 SCANS=5100 64.946098 13.0 67.704002 11.0 82.4767 10.0 94.930901 11.0 104.953796 23.0 112.0401 14.0 130.087494 14.0 130.460495 10.0 150.915802 71.0 152.975494 12.0 155.162003 12.0 158.443893 12.0 168.9263 33.0 179.118393 12.0 194.904907 34.0 197.130402 68.0 202.078705 999.0 203.082199 134.0 212.916901 81.0 213.903198 10.0 223.109207 28.0 241.071503 11.0 241.119003 96.0 241.145706 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326640 PEPMASS=242.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate (delta mass: 16.1687 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_36HRS_2_Lipid_002_NEG_23Nov16_Precious_HSS-T3_A924:scan:2417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326640 SCANS=5101 110.280403 11.0 171.222504 20.0 181.253693 16.0 182.298798 24.0 184.187302 57.0 197.974594 52.0 200.347595 22.0 212.178299 11.0 214.098602 46.0 215.130997 47.0 224.185699 61.0 225.111298 173.0 226.014297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326641 PEPMASS=500.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:3187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326641 SCANS=5102 78.959198 79.0 96.969498 33.0 111.019501 67.0 128.035202 18.0 158.924805 140.0 174.979401 28.0 176.934799 13.0 192.989105 40.0 211.003693 30.0 254.953995 13.0 272.954895 51.0 290.965607 136.0 305.018585 70.0 384.98111 68.0 397.942413 31.0 402.993591 999.0 440.928192 11.0 466.226196 29.0 500.885986 11.0 500.914795 15.0 500.966309 12.0 501.162811 39.0 501.241486 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326642 PEPMASS=302.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Gly-Val (delta mass: 30.0109 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326642 SCANS=5103 116.071404 378.0 125.065697 43.0 127.090202 58.0 129.103302 578.0 139.087906 45.0 141.103394 30.0 155.084702 239.0 160.037903 16.0 188.034393 105.0 228.174606 712.0 234.084793 59.0 256.043304 20.0 272.163086 999.0 302.166809 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326643 PEPMASS=799.654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.5976 Da; putative annotation: N/A; putative formula: C38H76N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_D_1_NEG_C18:scan:11537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326643 SCANS=5104 59.013599 999.0 59.393902 45.0 59.545399 42.0 60.016998 85.0 71.013603 446.0 72.880501 51.0 78.958702 258.0 85.029198 65.0 89.0242 719.0 89.6269 46.0 101.0243 384.0 113.0242 226.0 119.034798 399.0 133.339096 43.0 143.034897 43.0 147.725998 43.0 168.042694 167.0 178.286896 217.0 179.0578 77.0 239.238693 60.0 240.504105 46.0 280.264404 97.0 309.3172 91.0 310.320801 70.0 334.929993 52.0 365.030212 58.0 380.353485 56.0 509.913788 52.0 528.367676 49.0 619.590515 220.0 637.598694 93.0 677.909729 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326644 PEPMASS=624.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 429.2357 Da; putative annotation: N/A; putative formula: C26H31N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:3795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326644 SCANS=5105 56.067799 55.0 57.033798 126.0 58.005299 69.0 59.010399 77.0 59.013199 999.0 71.013397 880.0 72.992798 50.0 73.029198 82.0 84.8694 50.0 85.029297 339.0 87.008598 235.0 87.2631 42.0 89.024101 436.0 90.532799 49.0 99.008904 160.0 101.024498 221.0 111.008499 84.0 113.0243 239.0 117.758102 45.0 119.035004 93.0 129.019394 933.0 131.034897 57.0 159.0298 110.0 161.045807 95.0 177.040894 244.0 250.2957 52.0 275.089203 58.0 315.358704 53.0 402.214203 55.0 428.427612 56.0 529.367676 54.0 564.266785 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326645 PEPMASS=341.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 252.8704 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326645 SCANS=5106 55.0182 32.0 58.005299 46.0 59.010101 33.0 59.013199 999.0 59.0163 20.0 60.016399 23.0 71.013298 648.0 72.016701 30.0 72.992699 74.0 73.028999 24.0 83.013496 28.0 85.029099 110.0 87.0084 40.0 89.024101 492.0 89.203003 15.0 90.027496 20.0 92.041397 28.0 95.013702 21.0 98.007103 22.0 99.9254 17.0 101.021797 319.0 102.024803 28.0 102.077003 16.0 103.917297 30.0 108.985497 15.0 113.0159 157.0 119.019699 182.0 122.878601 52.0 124.876503 22.0 125.858101 57.0 127.854897 109.0 128.863297 17.0 131.020401 15.0 139.989807 17.0 140.998199 23.0 142.8629 52.0 143.021805 23.0 143.851593 25.0 144.859207 107.0 148.896805 93.0 150.894196 19.0 157.850906 97.0 159.847702 173.0 171.934296 24.0 178.9095 15.0 179.044907 45.0 185.866302 35.0 267.945404 32.0 303.92099 35.0 305.917908 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326646 PEPMASS=839.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CI-1029 (delta mass: 357.1362 Da; putative annotation: N/A; putative formula: C23H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:4081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326646 SCANS=5107 59.967098 21.0 66.518402 12.0 66.545197 13.0 71.967102 70.0 74.009697 13.0 77.0952 12.0 79.391502 13.0 82.653198 15.0 91.104797 15.0 95.519897 13.0 99.573402 16.0 110.708603 15.0 121.138702 15.0 203.089905 225.0 207.536499 16.0 207.545807 82.0 209.100494 29.0 219.084702 57.0 221.1008 30.0 231.085403 39.0 240.131805 16.0 249.095306 999.0 278.081909 21.0 288.222595 14.0 291.106293 19.0 305.109314 158.0 482.236786 541.0 488.128387 17.0 643.635498 16.0 736.698975 15.0 766.580078 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326647 PEPMASS=663.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 123.0422 Da; putative annotation: N/A; putative formula: C5H5N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11152018-1:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326647 SCANS=5108 62.172901 43.0 78.032997 43.0 78.959801 116.0 80.818298 43.0 84.5886 43.0 93.321602 43.0 93.629997 43.0 96.973198 116.0 124.038902 43.0 134.043594 145.0 135.017899 43.0 136.965302 43.0 137.324097 43.0 138.009796 43.0 139.940308 43.0 158.925201 188.0 174.981201 145.0 211.005096 72.0 217.357803 43.0 230.888199 43.0 242.946701 43.0 249.677399 43.0 254.953598 43.0 260.957306 43.0 272.964386 145.0 273.972809 43.0 274.632202 43.0 276.004791 43.0 279.583496 43.0 290.948914 43.0 298.895599 43.0 310.812286 43.0 319.417511 43.0 322.502991 43.0 323.002594 43.0 328.043091 145.0 329.033295 43.0 329.963501 43.0 330.332886 43.0 335.947296 43.0 336.933807 43.0 338.495514 43.0 339.753815 43.0 346.064209 116.0 348.094513 43.0 408.010406 116.0 426.020996 188.0 540.059387 999.0 541.057129 217.0 663.072876 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326648 PEPMASS=662.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 483.3913 Da; putative annotation: N/A; putative formula: C25H45N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097157_n:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326648 SCANS=5109 52.7258 167.0 59.012402 999.0 60.1157 145.0 69.3078 194.0 69.4758 159.0 71.012398 910.0 82.582397 170.0 89.022797 901.0 98.8722 198.0 101.023003 776.0 113.023201 278.0 119.0336 615.0 179.054703 354.0 224.441696 196.0 281.287415 235.0 286.576294 197.0 297.012512 202.0 358.18161 212.0 370.488403 204.0 382.334686 507.0 388.910309 208.0 516.415771 267.0 624.833313 222.0 653.422791 203.0 660.657593 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326649 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 218.0785 Da; putative annotation: N/A; putative formula: C9H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:9011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326649 SCANS=5110 51.502499 83.0 51.6366 86.0 59.012501 999.0 70.376801 243.0 71.012497 554.0 79.955803 181.0 83.012703 121.0 85.028198 124.0 87.007599 213.0 89.023003 377.0 96.778999 114.0 96.9589 830.0 97.028397 108.0 101.023201 441.0 104.827301 95.0 113.023003 158.0 116.777901 90.0 119.034103 154.0 125.023102 114.0 161.044006 135.0 172.211594 85.0 235.081894 250.0 397.1362 767.0 397.225403 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326650 PEPMASS=368.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly-Ile (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:6168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326650 SCANS=5111 126.091599 36.0 129.102402 49.0 130.088501 153.0 139.087494 13.0 141.101303 51.0 143.120697 180.0 148.910904 39.0 162.835098 41.0 166.233994 55.0 169.101395 140.0 256.198486 258.0 300.193787 999.0 322.184296 116.0 368.197388 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326651 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 210.1261 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326651 SCANS=5112 57.038502 37.0 59.0154 999.0 59.0373 104.0 71.014503 379.0 79.056602 100.0 83.014297 56.0 85.031403 125.0 89.025101 372.0 101.024902 174.0 101.034203 25.0 101.051399 37.0 113.025703 164.0 119.034698 74.0 147.113098 232.0 192.105896 34.0 209.116699 455.0 389.163513 73.0 389.178101 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326652 PEPMASS=183.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_D1-D12_NEG:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326652 SCANS=5113 50.033501 29.0 65.821999 35.0 65.990303 34.0 66.343399 41.0 66.815498 39.0 69.908203 35.0 73.164597 31.0 74.322701 32.0 93.034401 125.0 108.021103 763.0 109.025002 92.0 109.0289 999.0 121.0289 301.0 134.622101 32.0 137.024597 667.0 137.4953 30.0 138.232697 31.0 150.327103 34.0 173.519302 64.0 175.161407 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326653 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 240.0399 Da; putative annotation: N/A; putative formula: C7H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-1-E216_IR002_352:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326653 SCANS=5114 53.280201 23.0 56.365398 26.0 58.004299 36.0 58.240799 23.0 59.012199 999.0 71.012199 577.0 73.027802 39.0 83.636002 27.0 85.028 61.0 85.533203 29.0 87.007401 45.0 89.022797 690.0 94.806999 27.0 100.054001 33.0 101.022797 367.0 113.022797 359.0 119.033401 193.0 119.169998 26.0 134.464706 29.0 143.0336 172.0 161.044098 66.0 179.054794 489.0 257.041809 51.0 320.204407 34.0 419.095703 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326654 PEPMASS=405.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 240.0923 Da; putative annotation: N/A; putative formula: C13H13N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326654 SCANS=5115 59.012199 11.0 61.986698 14.0 71.0121 18.0 73.027603 10.0 85.027702 10.0 101.022598 10.0 107.0485 28.0 116.926498 14.0 117.927002 16.0 119.0485 17.0 134.035995 80.0 135.043503 999.0 147.043396 65.0 161.044403 12.0 165.054199 229.0 297.096893 95.0 327.10611 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326655 PEPMASS=657.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 478.3669 Da; putative annotation: N/A; putative formula: C30H54S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326655 SCANS=5116 59.0107 18.0 59.013901 772.0 71.013901 351.0 78.959198 92.0 85.029701 40.0 89.024399 595.0 101.024498 275.0 113.024399 221.0 119.035004 249.0 140.440094 24.0 143.035507 34.0 147.088394 26.0 152.996094 100.0 161.046799 35.0 179.056396 94.0 253.218399 139.0 267.198303 137.0 317.286499 30.0 329.285614 114.0 333.28009 83.0 341.284485 41.0 359.252289 27.0 359.295288 999.0 359.352692 42.0 377.306 108.0 378.314087 47.0 379.335205 55.0 389.340302 43.0 397.345093 110.0 413.343597 35.0 414.342102 36.0 415.353088 140.0 432.353394 53.0 433.368713 369.0 459.343109 30.0 477.357208 389.0 657.416199 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326656 PEPMASS=219.845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 38.7732 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC68:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326656 SCANS=5117 53.806801 14.0 59.012299 76.0 67.6595 13.0 71.012299 80.0 72.718697 16.0 72.991402 25.0 73.027702 17.0 75.007202 87.0 76.537598 14.0 79.9561 17.0 85.027802 20.0 89.022903 104.0 91.038803 26.0 91.903603 21.0 91.9086 16.0 100.039001 30.0 101.022697 58.0 112.984001 37.0 115.919296 65.0 124.889 16.0 125.872299 16.0 160.840897 574.0 160.909805 18.0 162.838501 27.0 162.901703 224.0 174.9207 98.0 181.070908 999.0 181.087006 32.0 182.074493 126.0 183.075394 72.0 184.949707 97.0 219.026794 22.0 219.045303 357.0 219.844696 143.0 219.891602 74.0 220.081696 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326657 PEPMASS=501.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 158.044 Da; putative annotation: N/A; putative formula: C4H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G12_125:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326657 SCANS=5118 59.013 306.0 60.501499 12.0 67.200302 13.0 71.013199 213.0 71.024399 51.0 71.526497 14.0 83.392998 16.0 85.029099 31.0 85.522301 14.0 89.023903 351.0 89.029198 22.0 97.003899 316.0 97.009499 27.0 101.0242 137.0 113.024002 91.0 114.030701 207.0 119.034698 176.0 131.035202 34.0 140.010498 36.0 143.034805 32.0 144.291 18.0 157.023697 31.0 157.036606 654.0 161.0457 49.0 162.216995 20.0 163.060898 24.0 174.036407 16.0 179.055893 205.0 181.072205 87.0 343.12439 999.0 343.167114 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326658 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097155_n:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326658 SCANS=5119 50.5755 47.0 51.135799 61.0 59.012402 795.0 59.015202 107.0 69.033096 247.0 71.012398 531.0 78.584602 54.0 79.181999 53.0 85.028198 129.0 89.023003 588.0 95.048798 157.0 101.022598 140.0 113.023003 115.0 119.033501 78.0 213.055801 164.0 215.071198 158.0 257.081299 676.0 269.018585 125.0 281.045807 83.0 284.031891 108.0 295.062592 86.0 299.057312 249.0 309.114594 214.0 310.68689 71.0 312.063507 87.0 325.071594 132.0 327.123596 999.0 342.075195 182.0 345.134888 94.0 357.0979 942.0 434.082092 75.0 441.106415 72.0 507.195007 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326659 PEPMASS=307.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 128.0844 Da; putative annotation: 3-Hydroxy-3,4-dimethylpentanoic acid; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326659 SCANS=5120 55.0215 44.0 57.003399 15.0 57.032799 22.0 57.045502 26.0 57.066799 12.0 59.016102 947.0 59.032501 23.0 59.039001 46.0 60.0196 37.0 71.0159 253.0 73.028999 21.0 81.035797 18.0 83.015999 49.0 83.049896 20.0 85.030899 110.0 86.032402 27.0 87.009499 57.0 89.025497 195.0 90.030602 16.0 95.014297 29.0 97.067902 12.0 99.081497 650.0 100.084602 91.0 101.0252 108.0 113.025902 76.0 113.100502 16.0 119.035202 37.0 127.076599 55.0 129.089493 56.0 141.091995 15.0 142.095505 35.0 144.636902 57.0 145.087097 999.0 146.088898 30.0 187.104004 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326660 PEPMASS=653.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.1443 Da; putative annotation: 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy-; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:10872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326660 SCANS=5121 59.0131 80.0 61.721699 39.0 66.514702 39.0 83.049797 535.0 93.034401 70.0 97.431396 50.0 106.478699 54.0 109.029503 77.0 121.029503 519.0 123.931297 44.0 163.366898 56.0 169.014206 111.0 189.092102 166.0 203.071304 97.0 205.086899 558.0 206.089996 124.0 213.570602 48.0 242.610992 50.0 269.155701 49.0 311.128906 999.0 312.132599 198.0 325.108093 120.0 327.122498 65.0 341.139404 129.0 364.232788 54.0 389.988892 57.0 394.939606 54.0 422.994385 58.0 564.828674 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326661 PEPMASS=563.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 384.1779 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326661 SCANS=5122 59.013901 965.0 61.444801 85.0 68.995697 488.0 70.525803 97.0 70.727699 95.0 71.014 999.0 71.414902 88.0 72.651802 88.0 73.029503 113.0 85.029701 574.0 89.024498 668.0 89.256699 91.0 89.851303 95.0 91.460602 358.0 101.024498 227.0 112.985703 313.0 113.024803 448.0 114.509903 106.0 131.035294 130.0 152.084198 306.0 153.092407 545.0 161.046097 349.0 205.123993 423.0 385.1875 266.0 405.006287 123.0 517.231689 492.0 562.331299 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326662 PEPMASS=727.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 548.174 Da; putative annotation: Methyl glucooleoside; putative formula: C23H32O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326662 SCANS=5123 59.013302 180.0 62.785 29.0 66.351097 29.0 67.051804 29.0 69.034103 37.0 71.013298 240.0 85.029198 31.0 89.024101 448.0 101.0243 222.0 113.024399 124.0 119.035202 189.0 129.647202 30.0 131.034805 38.0 143.034897 53.0 149.059601 35.0 166.484604 40.0 179.056107 220.0 223.061401 110.0 292.187195 36.0 304.705902 42.0 334.670197 36.0 341.109009 999.0 385.960205 33.0 403.121307 79.0 470.279114 32.0 565.176086 90.0 589.677979 36.0 727.230225 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326663 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:5637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326663 SCANS=5124 57.0345 146.0 59.0084 146.0 61.981499 146.0 69.032501 125.0 71.0093 291.0 73.023697 728.0 74.465897 125.0 81.032303 146.0 83.0103 146.0 84.0159 125.0 84.561699 125.0 89.024803 437.0 97.035599 146.0 98.026604 125.0 100.039101 125.0 101.022697 999.0 102.558296 125.0 103.458397 125.0 103.863297 125.0 111.009003 125.0 113.0215 146.0 113.8013 125.0 115.032501 146.0 116.922897 125.0 119.038696 146.0 126.914398 125.0 127.796303 125.0 131.032196 291.0 143.027496 291.0 143.8759 125.0 161.038193 583.0 179.054504 583.0 221.063004 728.0 251.1091 125.0 252.130096 125.0 256.973389 125.0 262.971497 125.0 263.087799 125.0 281.084015 146.0 321.072205 125.0 323.097595 125.0 332.102203 125.0 341.111298 125.0 364.917999 125.0 383.072296 146.0 383.311707 125.0 399.172791 125.0 425.026489 146.0 443.053101 146.0 443.227692 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326664 PEPMASS=615.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 307.0892 Da; putative annotation: N-Glycolylneuraminic acid; putative formula: C11H17NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326664 SCANS=5125 50.348801 21.0 59.0135 60.0 62.709499 20.0 62.9599 24.0 71.855003 24.0 86.551003 23.0 87.008598 999.0 87.014 42.0 87.802803 23.0 89.024399 38.0 101.024399 74.0 114.055801 72.0 115.0037 147.0 117.019302 122.0 119.035004 171.0 121.405602 26.0 130.678207 25.0 170.0457 319.0 186.040802 89.0 218.066498 53.0 225.806595 31.0 259.71109 29.0 288.072113 34.0 306.082794 325.0 308.098389 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326665 PEPMASS=446.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.1571 Da; putative annotation: N/A; putative formula: C17H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326665 SCANS=5126 50.915901 15.0 59.013302 77.0 71.013702 34.0 72.992699 24.0 75.008301 85.0 80.722198 16.0 81.136497 16.0 81.429199 15.0 85.025101 20.0 85.029404 187.0 87.008698 34.0 89.024002 46.0 95.013496 74.0 97.0084 19.0 99.008499 78.0 103.003304 79.0 113.016403 41.0 113.024399 999.0 114.027397 32.0 117.018997 57.0 129.019104 53.0 157.014008 50.0 175.024597 341.0 193.034897 23.0 260.184906 40.0 261.087006 24.0 269.149902 26.0 270.149414 381.0 446.181793 816.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326666 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.152 Da; putative annotation: N/A; putative formula: C12H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326666 SCANS=5127 57.018799 11.0 57.034199 14.0 59.013599 90.0 67.055099 31.0 71.013702 97.0 72.992897 36.0 73.029198 12.0 74.138199 10.0 75.008698 81.0 85.029404 259.0 87.008598 38.0 89.0243 39.0 92.060501 12.0 92.065697 11.0 94.831497 11.0 95.013802 81.0 99.008698 90.0 101.697899 13.0 103.003601 93.0 112.985298 12.0 113.024399 999.0 115.003799 26.0 117.019096 41.0 129.019394 36.0 131.035004 32.0 152.983093 11.0 157.014099 31.0 175.024704 248.0 181.499405 11.0 193.0354 244.0 229.046906 12.0 229.086395 51.0 229.144394 910.0 269.147308 24.0 337.127899 11.0 405.119598 22.0 405.171295 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326667 PEPMASS=1274.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 920.9974 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_RE2_01_2991:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326667 SCANS=5128 89.054398 12.0 95.055397 22.0 96.362297 13.0 111.051697 23.0 114.050797 23.0 133.0392 26.0 135.045395 444.0 135.100403 14.0 137.023895 119.0 140.106796 24.0 155.032303 29.0 161.017105 32.0 170.728699 13.0 173.0457 999.0 174.049805 117.0 179.035095 731.0 180.038101 58.0 191.056793 795.0 192.0569 27.0 221.047897 27.0 230.996201 21.0 353.090088 553.0 354.105988 19.0 375.069214 14.0 709.409729 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326668 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 314.121 Da; putative annotation: N/A; putative formula: C24H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326668 SCANS=5129 59.013302 19.0 71.013397 41.0 73.0289 63.0 83.049896 10.0 85.029099 13.0 89.0242 88.0 93.034401 136.0 99.009102 27.0 99.044998 19.0 101.0243 42.0 109.029503 14.0 111.045097 97.0 113.0243 24.0 119.034599 47.0 129.019302 14.0 137.0242 69.0 143.035202 32.0 151.061096 53.0 155.035004 73.0 161.045395 11.0 173.045395 812.0 179.056198 45.0 313.113892 999.0 487.166504 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326669 PEPMASS=1162.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 820.9111 Da; putative annotation: N/A; putative formula: C60H116O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326669 SCANS=5130 84.989098 18.0 89.022797 58.0 92.926804 27.0 94.923698 17.0 101.023102 35.0 113.022797 23.0 119.033501 35.0 143.034103 22.0 152.9944 78.0 161.0448 25.0 168.041901 23.0 179.055695 168.0 180.058807 17.0 253.216705 30.0 255.231995 167.0 256.236511 57.0 279.232208 25.0 281.247986 302.0 282.252686 105.0 283.24231 34.0 283.265289 71.0 303.232391 122.0 304.237213 27.0 327.232391 131.0 328.236694 28.0 331.263885 18.0 341.108307 999.0 342.111389 286.0 417.240906 40.0 419.256592 97.0 437.265106 30.0 439.228485 19.0 463.223389 26.0 480.311798 23.0 673.481384 17.0 674.485474 23.0 715.575012 165.0 716.583984 30.0 744.560181 164.0 745.562805 354.0 747.497192 83.0 766.541077 28.0 767.536926 30.0 857.512695 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326670 PEPMASS=581.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 254.0787 Da; putative annotation: N/A; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:10997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326670 SCANS=5131 53.850498 24.0 56.069199 28.0 57.7864 26.0 59.013199 163.0 65.324799 27.0 71.013298 91.0 74.815598 33.0 80.4505 25.0 80.790001 27.0 83.049797 864.0 84.0532 42.0 84.648697 31.0 85.029099 28.0 89.024002 223.0 90.889297 31.0 91.913696 58.0 104.062103 28.0 109.029404 231.0 112.985497 68.0 121.029404 873.0 121.033798 35.0 122.032898 91.0 125.0242 70.0 129.836197 31.0 150.031998 82.0 151.863495 32.0 165.055603 286.0 166.309601 32.0 169.014099 81.0 174.955994 121.0 195.066406 105.0 205.086899 865.0 206.090393 103.0 210.485703 33.0 212.302002 29.0 213.055603 63.0 225.055496 613.0 226.059906 60.0 251.071304 212.0 270.185791 35.0 309.11319 219.0 339.123413 62.0 421.771606 33.0 422.980804 33.0 431.149506 999.0 432.153198 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326671 PEPMASS=355.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 176.105 Da; putative annotation: N/A; putative formula: C8H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C7:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326671 SCANS=5132 59.0131 287.0 71.013199 92.0 71.049599 11.0 72.992104 12.0 73.028801 10.0 75.008102 18.0 83.013397 10.0 85.0289 13.0 89.023903 205.0 101.0242 36.0 105.968399 11.0 112.985397 18.0 113.024399 70.0 115.040398 12.0 115.076599 31.0 119.034897 22.0 129.019394 11.0 129.092194 15.0 131.035004 12.0 131.071396 52.0 131.082001 16.0 133.051102 18.0 143.034698 18.0 157.087402 29.0 163.061401 10.0 173.082504 34.0 175.064102 49.0 175.097595 999.0 179.056305 30.0 235.030304 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326672 PEPMASS=349.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 90.0363 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326672 SCANS=5133 78.959801 512.0 96.9711 999.0 101.023903 193.0 138.985001 226.0 168.9953 83.0 199.007797 361.0 259.026093 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326673 PEPMASS=947.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 484.1211 Da; putative annotation: N/A; putative formula: C34H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326673 SCANS=5134 151.004196 12.0 178.998596 12.0 271.025391 20.0 300.027588 379.0 301.035309 152.0 463.088593 999.0 465.104095 15.0 947.203918 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326674 PEPMASS=1469.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 980.3779 Da; putative annotation: N/A; putative formula: C47H64N8O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326674 SCANS=5135 81.031601 28.0 86.8591 33.0 88.058899 12.0 89.025902 39.0 99.009499 32.0 101.019699 18.0 102.891197 13.0 105.039902 11.0 119.030502 16.0 123.047897 14.0 125.025497 634.0 126.027496 44.0 131.030899 14.0 137.079102 10.0 149.019897 17.0 149.044098 187.0 151.075897 61.0 167.071396 49.0 177.060699 14.0 191.053101 118.0 195.0672 73.0 196.066498 55.0 208.981003 11.0 217.052307 22.0 235.020706 15.0 253.082504 25.0 275.920013 12.0 293.094208 70.0 294.096008 15.0 295.942688 14.0 311.102203 36.0 341.042511 15.0 377.028687 19.0 435.059814 22.0 488.884003 14.0 489.160706 999.0 490.168488 121.0 491.166809 31.0 515.885986 11.0 577.166199 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326675 PEPMASS=212.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 61.0245 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_F6_F12:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326675 SCANS=5136 66.322701 18.0 66.810898 16.0 71.013496 162.0 71.346703 16.0 72.016899 115.0 72.0261 16.0 73.028801 28.0 74.032204 19.0 76.548698 18.0 87.388901 16.0 87.739899 17.0 89.024101 264.0 90.027496 199.0 101.024002 127.0 102.027496 232.0 106.621201 17.0 113.024399 16.0 113.162102 23.0 113.166603 18.0 114.027 26.0 119.034203 45.0 120.037598 68.0 121.402603 22.0 132.037796 35.0 135.637802 17.0 149.623306 17.0 151.054398 29.0 151.060806 459.0 152.064194 999.0 166.804001 16.0 173.458496 49.0 186.545303 17.0 198.127106 17.0 205.128403 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326676 PEPMASS=229.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylquinolin-4-ol (delta mass: 71.0004 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2674_neg:scan:4109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326676 SCANS=5137 149.060699 29.0 158.024307 11.0 158.061096 999.0 167.107498 24.0 185.060699 15.0 185.071899 16.0 185.118301 10.0 186.055801 59.0 211.050995 35.0 211.097702 24.0 213.030304 35.0 214.038193 12.0 229.0159 17.0 229.052002 27.0 229.061905 519.0 229.088303 44.0 229.098099 23.0 229.1082 53.0 229.123398 27.0 229.144104 21.0 229.155899 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326677 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Hydroxybutyric acid (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326677 SCANS=5138 56.995201 25.0 57.034 921.0 60.9925 12.0 83.013603 23.0 85.029297 999.0 101.0242 730.0 102.055901 22.0 103.039902 453.0 129.019196 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326678 PEPMASS=439.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326678 SCANS=5139 59.012402 16.0 71.012398 31.0 73.028099 15.0 91.054001 40.0 96.9683 15.0 101.022903 27.0 114.091103 121.0 116.070297 11.0 118.064796 30.0 129.102097 519.0 130.086197 11.0 135.044098 16.0 139.0867 13.0 141.102005 12.0 147.0439 216.0 161.0233 31.0 164.070602 346.0 179.033905 14.0 183.0298 11.0 233.165497 114.0 245.165695 19.0 262.143188 24.0 275.141205 11.0 277.155396 999.0 278.1586 35.0 289.155792 15.0 319.165497 45.0 349.176605 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326679 PEPMASS=458.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326679 SCANS=5140 59.012299 21.0 71.012398 100.0 73.028099 35.0 83.012299 16.0 85.028 67.0 91.797501 16.0 95.012604 30.0 99.007301 20.0 101.023003 95.0 108.012901 11.0 108.020302 312.0 109.028198 337.0 113.023102 67.0 116.049202 165.0 135.043793 11.0 151.039001 18.0 152.0103 999.0 153.018204 221.0 159.028702 11.0 160.039307 291.0 161.044205 24.0 165.0186 12.0 304.082397 115.0 315.071991 280.0 414.118805 30.0 458.1091 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326680 PEPMASS=409.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxydodecanoic acid (delta mass: 194.1308 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_03_serum_19_1797:scan:5577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326680 SCANS=5141 57.0345 37.0 69.311798 14.0 69.615898 15.0 84.021599 22.0 105.134399 14.0 111.079903 15.0 116.5327 16.0 125.453102 16.0 141.128296 19.0 151.649094 16.0 167.295502 13.0 169.159698 313.0 173.474503 29.0 179.143997 56.0 181.908295 16.0 185.497101 15.0 187.133896 18.0 197.154694 155.0 202.078796 169.0 213.149704 29.0 215.147797 21.0 215.165298 999.0 231.589096 16.0 315.690887 18.0 335.814301 15.0 347.031494 15.0 365.30719 51.0 409.29541 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326681 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 143.0739 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326681 SCANS=5142 59.012501 252.0 59.012901 426.0 59.013401 533.0 59.013802 398.0 59.014198 224.0 71.011803 140.0 71.012299 433.0 71.012901 754.0 71.013496 999.0 71.014 794.0 71.014603 465.0 71.015198 157.0 72.9925 169.0 72.993103 158.0 78.957703 140.0 78.958397 231.0 78.959 262.0 78.959702 182.0 82.029404 181.0 82.030098 171.0 85.029198 125.0 89.022301 166.0 89.023102 373.0 89.023903 595.0 89.024696 628.0 89.025497 415.0 89.026299 205.0 101.022697 232.0 101.023598 380.0 101.024597 426.0 101.025597 291.0 101.026497 150.0 113.023003 164.0 113.0242 248.0 113.025299 235.0 113.026398 146.0 114.053101 140.0 114.054199 297.0 114.055397 467.0 114.056602 473.0 114.057701 306.0 114.058899 148.0 119.033096 225.0 119.034401 337.0 119.035599 306.0 119.036797 188.0 179.042099 148.0 179.044296 247.0 179.0466 278.0 179.048904 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326682 PEPMASS=772.633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 593.5768 Da; putative annotation: N/A; putative formula: C39H71N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:30615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326682 SCANS=5143 58.823399 11.0 59.014 784.0 68.695396 11.0 71.011497 16.0 71.014 328.0 73.029701 13.0 78.959198 15.0 83.014099 13.0 83.213898 11.0 85.029701 53.0 87.009003 19.0 89.024696 463.0 92.560303 10.0 95.014 12.0 101.024696 299.0 103.649498 13.0 113.024696 190.0 119.035301 244.0 119.040199 17.0 127.001602 12.0 131.035507 36.0 141.017593 34.0 143.0354 33.0 161.046295 33.0 179.056702 86.0 206.355804 10.0 215.096603 12.0 239.239197 28.0 253.050293 11.0 253.217697 18.0 268.264893 18.0 281.250092 82.0 281.285706 135.0 282.252808 64.0 282.280914 71.0 285.130707 11.0 295.2659 19.0 296.26889 14.0 309.281403 29.0 327.292114 45.0 352.32431 34.0 452.686493 11.0 592.56897 316.0 610.579285 242.0 759.375122 12.0 772.633728 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326683 PEPMASS=898.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 614.1695 Da; putative annotation: N/A; putative formula: C23H34O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_U:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326683 SCANS=5144 63.9618 53.0 64.969704 92.0 139.993698 42.0 141.001694 429.0 142.004593 12.0 164.075104 85.0 198.059494 422.0 199.062103 17.0 240.106506 82.0 284.096191 999.0 285.098907 61.0 591.181396 160.0 592.183594 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326684 PEPMASS=800.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.6055 Da; putative annotation: N/A; putative formula: C40H79NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326684 SCANS=5145 58.004902 11.0 59.012699 999.0 71.012802 647.0 72.992104 14.0 73.028397 17.0 83.012802 22.0 85.028503 45.0 87.007797 28.0 88.039398 10.0 89.023499 937.0 95.012901 31.0 101.023598 683.0 113.023697 296.0 119.034401 234.0 131.0345 36.0 143.034698 42.0 149.045303 20.0 161.045395 27.0 179.056 30.0 239.238007 11.0 282.279694 111.0 309.315796 105.0 337.310608 14.0 355.321411 31.0 380.353485 27.0 620.599915 257.0 638.610779 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326685 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 322.1261 Da; putative annotation: N/A; putative formula: C13H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:10772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326685 SCANS=5146 49.1493 118.0 59.013802 656.0 71.013901 392.0 73.0411 147.0 85.028999 136.0 89.024696 258.0 97.119598 132.0 101.024696 532.0 110.080399 121.0 149.045303 171.0 161.045395 142.0 258.257202 118.0 308.390411 133.0 339.132294 717.0 434.164001 125.0 471.15799 999.0 471.269196 378.0 471.308411 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326686 PEPMASS=472.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_16:scan:3381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326686 SCANS=5147 68.994698 42.0 80.964302 10.0 85.028397 11.0 109.052902 13.0 109.060097 10.0 112.984497 123.0 113.023399 33.0 119.039299 21.0 119.049103 552.0 119.056999 11.0 120.052299 25.0 145.028503 176.0 200.156006 11.0 263.951202 11.0 268.037811 16.0 273.160492 18.0 290.186493 137.0 316.122803 12.0 316.165588 465.0 316.208496 11.0 317.168488 58.0 328.981598 16.0 348.991211 12.0 383.074402 18.0 436.223114 999.0 437.226715 173.0 450.492096 10.0 471.259491 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326687 PEPMASS=303.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 122.0363 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326687 SCANS=5148 54.303799 30.0 55.8955 32.0 59.013 96.0 71.0131 68.0 89.024002 70.0 101.0243 66.0 121.029297 999.0 121.037598 56.0 137.279404 37.0 137.871506 45.0 161.607498 39.0 181.071793 787.0 207.879303 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326688 PEPMASS=896.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 585.1402 Da; putative annotation: N/A; putative formula: C39H23NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326688 SCANS=5149 52.933498 21.0 56.873402 21.0 56.986099 25.0 58.081501 26.0 59.030701 24.0 83.049698 81.0 89.024002 35.0 100.267097 33.0 101.438797 29.0 103.067001 27.0 121.029297 119.0 140.553604 30.0 167.034698 116.0 178.998398 31.0 181.3517 27.0 189.091904 52.0 193.536697 27.0 193.715805 27.0 205.086899 295.0 223.201996 30.0 225.947006 36.0 257.85379 28.0 271.025604 31.0 273.076691 211.0 294.882904 29.0 300.027191 693.0 300.044495 46.0 300.998993 55.0 301.032898 262.0 302.034912 51.0 311.128815 999.0 312.132294 54.0 316.112091 30.0 316.261993 30.0 319.881592 32.0 402.891205 32.0 433.077301 482.0 434.080688 179.0 435.083893 58.0 666.207214 43.0 797.049377 34.0 846.145325 35.0 856.296814 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326689 PEPMASS=951.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 624.2232 Da; putative annotation: N/A; putative formula: C35H28N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326689 SCANS=5150 50.527401 26.0 50.835499 28.0 51.247299 26.0 56.9132 30.0 57.033901 32.0 59.830898 30.0 63.071602 30.0 69.548302 27.0 70.795898 29.0 71.013199 43.0 71.285202 38.0 82.867996 28.0 83.049698 145.0 87.5382 30.0 102.960098 39.0 109.029198 55.0 119.050003 34.0 121.029297 250.0 126.741302 34.0 129.7491 32.0 145.029297 442.0 146.299194 34.0 147.045197 81.0 151.716904 35.0 161.060699 39.0 163.0401 100.0 164.304306 31.0 166.631699 36.0 179.071198 70.0 187.0401 98.0 201.624405 35.0 205.086899 736.0 206.0905 107.0 220.930405 32.0 231.910095 30.0 237.447205 37.0 327.123688 999.0 328.128387 103.0 519.749817 41.0 521.964722 36.0 628.967529 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326690 PEPMASS=1123.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 796.3531 Da; putative annotation: N/A; putative formula: C40H52N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:10829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326690 SCANS=5151 59.013199 44.0 71.013199 26.0 83.049797 276.0 85.028999 20.0 89.024101 35.0 91.912399 15.0 91.915298 12.0 95.049896 17.0 101.0606 69.0 109.025803 10.0 109.029404 104.0 113.024399 14.0 115.076401 55.0 121.029404 343.0 122.0326 23.0 143.071198 26.0 147.045105 124.0 179.071304 109.0 205.086807 999.0 206.090393 95.0 217.086807 23.0 327.123596 894.0 328.127014 169.0 459.16571 32.0 561.233521 172.0 562.236328 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326691 PEPMASS=851.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 506.179 Da; putative annotation: N/A; putative formula: C18H38N2O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:8327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326691 SCANS=5152 57.0336 42.0 109.029297 90.0 110.032799 11.0 121.029297 178.0 137.024307 12.0 161.024704 14.0 165.045395 14.0 165.055496 999.0 166.058807 83.0 169.014099 17.0 179.071106 363.0 179.078903 15.0 180.074799 41.0 186.072403 10.0 203.552399 11.0 205.087296 26.0 223.097305 50.0 236.204193 10.0 249.271805 11.0 295.567688 10.0 340.095703 18.0 345.134186 926.0 346.137512 175.0 355.118896 86.0 356.122803 18.0 649.073975 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326692 PEPMASS=1057.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid (delta mass: 529.2962 Da; putative annotation: N/A; putative formula: C22H50N3O5P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326692 SCANS=5153 93.071404 11.0 119.050102 44.0 137.060593 119.0 187.149796 10.0 246.149399 14.0 260.166992 48.0 270.186707 29.0 314.175201 15.0 316.156097 14.0 328.193604 35.0 346.203705 141.0 347.207794 14.0 358.165588 13.0 364.213715 143.0 390.194489 19.0 484.272003 37.0 510.252686 13.0 528.26123 999.0 529.264709 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326693 PEPMASS=519.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 211.0575 Da; putative annotation: N/A; putative formula: C12H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326693 SCANS=5154 57.033298 18.0 78.957497 21.0 87.008102 272.0 96.966698 16.0 98.059799 12.0 101.026299 12.0 119.0354 69.0 126.051201 27.0 129.014999 27.0 147.031403 87.0 148.030197 19.0 170.043304 203.0 191.018799 177.0 192.014893 111.0 210.028 157.0 290.088409 68.0 308.096802 999.0 309.104095 141.0 315.139313 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326694 PEPMASS=501.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 242.0315 Da; putative annotation: N/A; putative formula: C6H15N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326694 SCANS=5155 78.961899 21.0 96.971901 140.0 138.980194 28.0 168.994202 31.0 199.010193 11.0 240.996201 37.0 241.022202 208.0 259.029114 999.0 403.07901 32.0 501.049194 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326695 PEPMASS=502.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 196.1491 Da; putative annotation: N/A; putative formula: C11H21N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326695 SCANS=5156 99.060402 22.0 128.031906 101.0 143.047897 170.0 160.006805 78.0 177.041901 29.0 179.044296 83.0 210.085098 80.0 210.094406 66.0 213.042999 32.0 254.078201 205.0 272.090302 207.0 288.069885 112.0 306.079712 999.0 502.199188 99.0 502.246613 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326696 PEPMASS=438.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine (delta mass: 195.9518 Da; putative annotation: N/A; putative formula: C5N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_1:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326696 SCANS=5157 57.095699 41.0 58.574902 40.0 59.465801 45.0 77.4879 48.0 79.074097 46.0 106.054298 47.0 109.038902 999.0 110.034302 94.0 152.045303 87.0 242.079102 869.0 280.036194 182.0 331.099213 59.0 346.342194 49.0 399.83551 54.0 408.907715 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326697 PEPMASS=322.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 233.0569 Da; putative annotation: N/A; putative formula: C7H12N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326697 SCANS=5158 58.002102 18.0 59.009998 899.0 71.005699 13.0 71.009598 370.0 72.9888 14.0 83.009102 10.0 85.024696 62.0 89.019501 468.0 95.009201 13.0 101.019203 240.0 113.018898 179.0 116.044998 226.0 119.029198 215.0 131.028595 16.0 143.028397 22.0 160.033203 650.0 161.037506 19.0 179.048401 23.0 202.042694 259.0 232.052307 53.0 262.062103 381.0 263.066315 13.0 322.081085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326698 PEPMASS=246.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_01:scan:4539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326698 SCANS=5159 51.890701 19.0 52.329601 20.0 52.604 19.0 58.028198 20.0 69.834099 22.0 70.028297 76.0 74.023201 703.0 83.664001 18.0 87.055 35.0 99.055199 32.0 127.049797 95.0 140.081207 230.0 141.065399 201.0 145.061295 24.0 158.0914 27.0 181.318893 19.0 185.055496 84.0 202.082108 999.0 246.108505 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326699 PEPMASS=659.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180544-02![(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326699 SCANS=5160 78.544601 19.0 84.023598 23.0 85.029404 26.0 95.345299 21.0 113.024399 81.0 133.029007 70.0 135.0448 80.0 161.0242 999.0 161.039902 23.0 162.0271 30.0 173.5336 214.0 173.552704 146.0 179.0345 24.0 461.167297 106.0 623.198303 839.0 624.201782 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326700 PEPMASS=430.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 237.1156 Da; putative annotation: N/A; putative formula: C16H15NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326700 SCANS=5161 59.012501 126.0 59.013 214.0 59.013401 267.0 59.013802 197.0 71.012398 337.0 71.012901 594.0 71.013496 800.0 71.014099 646.0 71.014603 380.0 71.015198 128.0 72.991402 350.0 72.991997 675.0 72.992599 999.0 72.993202 927.0 72.993797 575.0 72.9944 248.0 85.027702 193.0 85.028397 369.0 85.029198 539.0 85.0299 493.0 85.030701 306.0 85.031403 133.0 89.023903 166.0 89.024696 186.0 89.025497 129.0 96.9589 188.0 96.959801 285.0 96.960701 272.0 96.961601 168.0 101.023697 180.0 101.024597 198.0 101.025597 137.0 103.003304 142.0 103.004303 135.0 113.021698 260.0 113.022903 520.0 113.024002 789.0 113.025101 761.0 113.026299 481.0 113.027397 220.0 131.032806 114.0 131.034195 183.0 131.035599 189.0 131.037003 123.0 193.028305 189.0 193.030899 468.0 193.033401 770.0 193.035995 876.0 193.038498 609.0 193.041107 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326701 PEPMASS=283.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 132.0653 Da; putative annotation: N/A; putative formula: C3H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_W:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326701 SCANS=5162 63.9618 107.0 65.899101 50.0 77.283699 51.0 96.960503 66.0 108.988998 71.0 126.067299 112.0 139.993301 89.0 141.002106 284.0 144.029602 82.0 151.026199 524.0 152.9785 116.0 155.890503 53.0 164.075699 81.0 173.092697 402.0 179.2276 57.0 183.914093 73.0 186.992599 222.0 198.058899 132.0 202.965195 214.0 214.987701 999.0 215.104095 824.0 215.991592 72.0 216.106903 59.0 236.867401 73.0 283.140289 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326702 PEPMASS=515.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 174.0164 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326702 SCANS=5163 59.013599 93.0 71.013802 99.0 80.742897 35.0 88.773201 36.0 89.024399 349.0 90.4263 33.0 92.065102 64.0 101.024101 103.0 102.011902 35.0 113.024597 54.0 119.035004 205.0 129.019196 34.0 142.327301 31.0 142.998703 148.0 143.034897 53.0 149.044998 41.0 149.102707 38.0 161.044693 54.0 173.008698 55.0 179.055801 375.0 185.055801 44.0 307.535797 35.0 341.108795 999.0 506.520905 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326703 PEPMASS=713.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.1805 Da; putative annotation: N/A; putative formula: C27H31N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326703 SCANS=5164 57.034302 11.0 59.013599 71.0 71.013702 27.0 75.008598 59.0 85.029404 198.0 87.008499 26.0 89.024399 14.0 95.013802 62.0 99.008698 90.0 103.003601 77.0 111.008698 10.0 113.024399 999.0 115.003601 24.0 117.019203 57.0 129.019501 40.0 157.014297 32.0 165.042694 47.0 175.024597 347.0 180.066498 347.0 356.098785 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326704 PEPMASS=576.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 364.1276 Da; putative annotation: N/A; putative formula: C20H21N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326704 SCANS=5165 79.957001 32.0 80.965202 47.0 92.063698 16.0 212.002304 999.0 213.997604 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326705 PEPMASS=481.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 140.0583 Da; putative annotation: N/A; putative formula: C6H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326705 SCANS=5166 59.013599 52.0 71.013702 99.0 73.029404 102.0 83.013603 28.0 89.0243 166.0 95.014 12.0 97.029404 95.0 101.0243 324.0 113.0243 59.0 115.039803 35.0 119.035004 78.0 125.0243 16.0 131.034302 15.0 139.0513 999.0 143.034805 103.0 161.045395 497.0 179.056107 209.0 221.066605 44.0 263.077515 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326706 PEPMASS=226.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305227 Harmine (delta mass: 15.0129 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_43.POOL.3:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326706 SCANS=5167 59.0144 25.0 60.975498 45.0 61.989498 22.0 77.041496 21.0 79.018898 32.0 79.959702 21.0 92.036797 18.0 93.0336 27.0 106.044601 24.0 108.022202 418.0 109.025497 40.0 126.900703 25.0 127.893204 14.0 128.009201 32.0 129.072693 30.0 133.029602 34.0 134.036194 39.0 134.922699 29.0 135.045898 61.0 136.938797 16.0 137.015793 17.0 139.122498 19.0 139.897003 19.0 141.072601 34.0 148.9758 17.0 149.062393 77.0 153.076797 25.0 155.089005 43.0 157.068298 31.0 164.013794 18.0 165.073807 39.0 166.033493 50.0 167.085999 74.0 167.095993 21.0 169.068298 75.0 181.066406 34.0 182.073898 50.0 182.504898 21.0 183.081894 382.0 184.084702 60.0 193.060806 14.0 193.072906 28.0 195.044601 31.0 196.054596 26.0 209.060806 30.0 209.198105 15.0 210.068497 162.0 211.078293 999.0 212.076202 130.0 226.100693 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326707 PEPMASS=195.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyacetophenone (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326707 SCANS=5168 81.035797 57.0 91.020302 112.0 93.033096 13.0 95.052101 19.0 107.014801 56.0 107.051804 58.0 107.679802 37.0 108.022903 999.0 108.6838 10.0 109.030403 454.0 123.045197 53.0 124.0243 15.0 135.010803 11.0 136.016296 31.0 150.031799 28.0 151.0401 466.0 153.015701 41.0 195.036102 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326708 PEPMASS=162.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 2.0167 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326708 SCANS=5169 89.041801 15.0 91.056297 22.0 104.051804 26.0 105.020699 10.0 108.047203 18.0 116.051399 24.0 119.051804 125.0 120.046997 67.0 131.037003 106.0 132.045395 110.0 134.059998 14.0 144.043396 63.0 158.024002 42.0 159.033997 108.0 159.528702 20.0 160.039993 999.0 161.544998 12.0 162.059006 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326709 PEPMASS=413.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 211.0426 Da; putative annotation: N/A; putative formula: C8H11N3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326709 SCANS=5170 59.013901 21.0 75.009102 29.0 81.658302 12.0 95.931297 13.0 99.008698 28.0 113.024498 23.0 127.158997 14.0 134.9785 11.0 139.003403 15.0 140.463806 11.0 143.035507 17.0 157.013596 25.0 171.030502 12.0 177.076996 38.0 187.280502 11.0 202.068497 13.0 202.078598 999.0 203.082306 136.0 219.1035 18.0 307.082794 13.0 351.109009 24.0 369.082214 20.0 369.116302 38.0 395.061615 17.0 395.099396 30.0 413.069305 87.0 413.109589 219.0 413.144897 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326710 PEPMASS=390.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.0435 Da; putative annotation: N/A; putative formula: C9H13NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:3964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326710 SCANS=5171 52.511101 32.0 52.770699 31.0 60.4814 32.0 61.988602 61.0 68.765503 35.0 71.014 56.0 75.009102 49.0 82.812599 39.0 85.029999 364.0 85.490303 36.0 87.009201 59.0 93.228897 40.0 95.014297 153.0 99.009201 86.0 103.004402 47.0 112.720299 37.0 113.0252 999.0 115.0047 46.0 151.041199 555.0 157.015198 51.0 157.295502 35.0 175.026505 227.0 191.947693 47.0 204.007202 41.0 214.056305 99.0 233.376907 41.0 306.419891 35.0 327.075104 483.0 390.089294 43.0 390.49231 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326711 PEPMASS=698.561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 519.5051 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:14008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326711 SCANS=5172 51.273499 21.0 52.929001 24.0 56.4161 22.0 57.034599 30.0 59.013599 999.0 63.764301 20.0 64.685402 20.0 67.3144 19.0 71.013603 431.0 73.029404 38.0 78.958702 242.0 83.013702 41.0 85.029198 104.0 89.024101 640.0 95.013901 33.0 96.9692 32.0 101.0242 378.0 113.0242 199.0 115.147003 19.0 119.034798 210.0 119.197197 25.0 139.896194 24.0 143.034805 39.0 152.995804 315.0 178.277298 25.0 178.292404 26.0 179.056198 27.0 237.222794 237.0 254.249496 106.0 255.233704 93.0 263.239502 58.0 279.23349 153.0 280.233704 33.0 280.265411 386.0 281.249298 310.0 283.264709 363.0 296.260895 80.0 419.257904 41.0 488.484985 60.0 506.500793 47.0 536.506592 252.0 550.747009 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326712 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326712 SCANS=5173 59.0131 999.0 71.013 639.0 71.017601 25.0 73.028603 76.0 83.013298 50.0 85.028603 182.0 89.023499 394.0 95.012901 61.0 101.023399 338.0 106.531799 24.0 113.023399 220.0 118.227798 22.0 119.033897 126.0 135.056595 20.0 135.065201 236.0 139.185394 20.0 143.034195 41.0 161.044098 78.0 173.541794 327.0 179.054794 63.0 215.279205 21.0 289.236511 20.0 296.395599 22.0 297.117706 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326713 PEPMASS=441.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 248.1768 Da; putative annotation: N/A; putative formula: C10H25N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326713 SCANS=5174 59.0107 23.0 59.013699 702.0 61.3936 14.0 62.364799 13.0 62.474098 13.0 68.995598 30.0 69.180298 17.0 71.013901 353.0 72.989098 31.0 72.993103 764.0 73.029503 165.0 75.008797 61.0 83.013702 17.0 85.029602 402.0 86.405197 14.0 87.008797 200.0 89.024399 242.0 95.013702 67.0 96.612099 28.0 99.008904 36.0 100.003899 131.0 101.0243 235.0 103.0037 194.0 103.920403 22.0 112.985703 87.0 113.024498 883.0 114.027603 22.0 129.019501 76.0 131.035095 196.0 133.014694 109.0 157.014206 30.0 163.024597 31.0 167.945297 15.0 174.956497 76.0 175.024994 73.0 186.016296 102.0 193.035706 999.0 194.039597 25.0 203.180298 17.0 253.009903 17.0 257.002594 19.0 265.182495 21.0 285.07959 28.0 299.081909 22.0 304.916504 24.0 352.093597 19.0 374.066803 32.0 441.214813 365.0 441.281006 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326714 PEPMASS=1000.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 825.3849 Da; putative annotation: N/A; putative formula: C47H51N7O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:7118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326714 SCANS=5175 71.0121 67.0 72.991402 188.0 75.007004 130.0 85.027702 308.0 86.031097 31.0 87.007004 36.0 89.022598 22.0 92.1922 12.0 95.012199 93.0 99.007004 14.0 99.043098 13.0 101.022598 26.0 103.002098 77.0 105.017799 13.0 112.986397 11.0 113.022797 999.0 114.0261 128.0 115.002098 15.0 116.9813 97.0 127.038399 23.0 129.0177 18.0 131.033401 23.0 133.012497 26.0 157.012802 11.0 158.991898 21.0 171.028793 13.0 175.023407 314.0 176.026901 43.0 193.034195 180.0 194.037903 23.0 233.029404 40.0 234.033493 13.0 309.044586 14.0 440.326202 16.0 664.380615 11.0 839.404785 18.0 840.408386 62.0 896.382324 14.0 898.412415 38.0 956.421021 52.0 1000.416809 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326715 PEPMASS=221.838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 61.7978 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0055_MX746106_negBA_38-038:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326715 SCANS=5176 41.996899 14.0 91.0159 202.0 104.048698 53.0 108.042999 76.0 131.035095 109.0 132.040894 170.0 134.025208 48.0 134.057907 68.0 150.054092 159.0 159.029495 35.0 160.037994 999.0 162.016907 186.0 166.859299 22.0 176.029099 17.0 176.041199 12.0 178.050598 29.0 203.829407 31.0 222.041794 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326716 PEPMASS=407.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 205.011 Da; putative annotation: N/A; putative formula: C10H8NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326716 SCANS=5177 62.231998 11.0 65.738602 11.0 68.572899 12.0 69.688599 11.0 74.080101 11.0 78.725899 10.0 79.751602 12.0 83.102402 11.0 86.024597 14.0 87.008904 11.0 145.101898 13.0 152.359604 11.0 169.0634 11.0 202.068497 15.0 202.078705 999.0 203.082306 164.0 254.490997 13.0 275.129211 18.0 319.114105 17.0 319.131195 15.0 319.151703 14.0 339.109497 13.0 345.102203 14.0 363.079315 20.0 363.112488 77.0 363.145813 18.0 389.092987 27.0 407.063812 75.0 407.103302 424.0 407.137787 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326717 PEPMASS=341.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of phloretin CollisionEnergy:102040 (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:21386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326717 SCANS=5178 57.0331 16.0 61.9869 61.0 65.0019 17.0 81.033203 147.0 83.012398 52.0 93.033203 115.0 107.012398 15.0 119.049004 142.0 119.945602 16.0 120.052498 10.0 123.034599 11.0 123.0439 374.0 124.047203 24.0 125.023201 116.0 135.043793 15.0 146.9646 16.0 149.023193 13.0 151.002808 52.0 160.9664 13.0 167.033997 901.0 168.037292 77.0 179.034195 94.0 189.054901 30.0 273.076996 999.0 274.080414 163.0 295.058411 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326718 PEPMASS=411.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326718 SCANS=5179 58.004601 19.0 59.009998 13.0 59.012402 310.0 61.9869 42.0 71.0084 14.0 71.012398 308.0 72.991699 26.0 73.028 37.0 75.007401 30.0 75.052101 12.0 78.957603 232.0 85.027901 53.0 87.007202 28.0 89.023003 552.0 96.958702 385.0 96.9683 862.0 101.023003 232.0 102.987602 24.0 113.023003 144.0 119.033699 187.0 130.982407 56.0 131.033905 29.0 143.033905 33.0 146.959793 52.0 149.0439 24.0 158.977402 79.0 161.044098 43.0 163.060303 48.0 167.018997 20.0 174.955093 133.0 175.967804 20.0 179.055298 152.0 181.070801 198.0 191.945404 16.0 221.0504 98.0 222.052505 18.0 242.942505 44.0 245.053101 17.0 263.062805 37.0 317.074005 31.0 327.093201 58.0 343.081604 31.0 343.124512 999.0 343.544586 15.0 344.127686 108.0 358.691803 13.0 365.095795 285.0 366.096191 67.0 404.812988 13.0 411.102814 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326719 PEPMASS=1003.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:5 (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326719 SCANS=5180 98.167603 16.0 98.174004 17.0 173.410507 15.0 173.425095 18.0 202.078796 140.0 215.496307 13.0 241.011993 57.0 281.249786 25.0 303.233612 50.0 415.930908 12.0 417.242798 43.0 579.293213 60.0 683.208801 14.0 883.534607 999.0 884.536499 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326720 PEPMASS=872.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 81.9966 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:14812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326720 SCANS=5181 69.032997 12.0 76.016296 14.0 78.957497 234.0 96.967903 16.0 107.084801 16.0 121.100403 15.0 121.999496 16.0 135.116196 13.0 140.009903 161.0 140.022202 12.0 141.014893 27.0 152.994095 22.0 168.041199 42.0 177.162903 16.0 191.178802 10.0 196.036102 126.0 229.194595 66.0 241.009995 17.0 249.183899 13.0 269.247406 11.0 281.247589 28.0 283.265198 999.0 284.271393 28.0 327.230988 864.0 328.235901 34.0 462.293793 17.0 480.307007 111.0 790.534424 382.0 791.536804 33.0 797.650879 11.0 798.642029 13.0 872.541199 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326721 PEPMASS=607.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 146.0362 Da; putative annotation: N/A; putative formula: C3H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:10546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326721 SCANS=5182 59.0131 19.0 71.0131 19.0 83.049797 127.0 89.023903 11.0 91.914001 15.0 93.034203 29.0 109.029198 32.0 117.034302 13.0 119.050003 62.0 120.053299 10.0 121.029297 157.0 145.029297 999.0 146.0327 101.0 161.060593 47.0 163.039902 136.0 177.055695 28.0 187.039902 204.0 188.043701 17.0 189.091995 46.0 205.050507 28.0 205.086899 229.0 206.090195 28.0 277.071594 15.0 295.082306 57.0 311.128815 568.0 312.132385 131.0 443.168915 12.0 461.182404 12.0 607.217529 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326722 PEPMASS=609.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 298.1864 Da; putative annotation: N/A; putative formula: C11H22N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326722 SCANS=5183 57.0336 67.0 58.5187 48.0 59.013 190.0 60.576401 59.0 62.311298 49.0 66.140701 54.0 66.284302 53.0 66.6213 66.0 71.013 92.0 72.203201 59.0 82.625999 59.0 83.049599 880.0 84.053001 76.0 84.562103 57.0 89.024101 207.0 91.913002 172.0 101.024101 175.0 101.060204 60.0 109.029404 135.0 112.985603 118.0 115.076302 81.0 121.029297 733.0 122.0327 199.0 144.2948 61.0 147.045197 272.0 148.048706 80.0 161.060806 89.0 169.014404 127.0 169.437393 62.0 170.103302 77.0 171.1026 166.0 189.091904 527.0 196.290298 60.0 205.086899 888.0 206.090103 693.0 207.093002 68.0 216.299301 71.0 229.144897 69.0 253.092804 563.0 257.928894 67.0 298.147186 72.0 311.128906 583.0 327.123993 597.0 327.217896 999.0 328.127197 668.0 328.221405 214.0 330.1315 71.0 426.714111 61.0 474.18689 75.0 566.439575 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326723 PEPMASS=655.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 344.2188 Da; putative annotation: N/A; putative formula: C22H34O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326723 SCANS=5184 56.583 18.0 68.614197 20.0 83.047501 47.0 83.049797 438.0 83.425301 24.0 91.539101 24.0 91.912903 31.0 93.034103 43.0 103.729202 25.0 109.029297 68.0 113.814903 25.0 121.029404 323.0 122.032799 63.0 125.3106 22.0 136.880707 24.0 148.907104 23.0 152.344498 22.0 164.258804 24.0 168.249603 27.0 169.014297 54.0 189.055695 25.0 189.091904 183.0 205.086899 527.0 206.090805 66.0 230.705994 25.0 239.612701 25.0 243.858597 24.0 255.159698 28.0 293.390808 24.0 296.82309 27.0 311.128815 999.0 311.147186 31.0 312.132111 234.0 313.885406 26.0 342.143005 30.0 343.212402 165.0 344.21759 28.0 355.1185 29.0 371.735107 26.0 417.952087 27.0 462.229095 26.0 474.729309 27.0 478.663513 33.0 541.509277 23.0 589.352295 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326724 PEPMASS=643.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 316.0724 Da; putative annotation: N/A; putative formula: C14H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:10966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326724 SCANS=5185 51.810501 77.0 54.0266 78.0 57.053902 76.0 58.4361 90.0 58.982201 85.0 60.1525 90.0 61.533298 73.0 61.569099 97.0 62.275002 94.0 67.638298 81.0 77.930199 101.0 83.049896 209.0 87.331299 102.0 91.913696 345.0 101.899597 100.0 102.851501 91.0 109.029602 153.0 112.985603 561.0 121.029503 323.0 136.674194 128.0 140.020401 98.0 147.045197 124.0 155.035004 120.0 163.739105 101.0 169.014496 183.0 179.071396 173.0 205.086807 999.0 206.090805 129.0 216.339005 95.0 242.703796 105.0 300.99881 164.0 327.123108 866.0 328.12619 176.0 335.670898 104.0 457.579193 128.0 476.301514 109.0 622.441284 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326725 PEPMASS=663.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 336.142 Da; putative annotation: N/A; putative formula: C14H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326725 SCANS=5186 52.190601 44.0 55.4189 51.0 56.236099 54.0 59.0131 80.0 69.803703 65.0 69.929901 55.0 73.210098 53.0 83.049896 210.0 88.934898 58.0 89.023804 77.0 91.9142 97.0 93.659103 52.0 97.029297 200.0 102.151703 55.0 109.029404 152.0 111.081596 100.0 111.697998 57.0 112.985802 87.0 113.544502 61.0 116.928497 76.0 119.858704 55.0 121.029404 303.0 123.452202 60.0 123.656898 55.0 137.160995 57.0 143.866898 59.0 147.045395 117.0 157.247406 69.0 159.664902 63.0 163.0569 55.0 169.013702 72.0 171.405197 64.0 173.081802 508.0 176.171906 59.0 179.071396 97.0 197.082596 128.0 197.242004 63.0 199.305298 57.0 205.086899 997.0 206.090302 107.0 215.092499 84.0 276.015106 66.0 287.827209 67.0 309.113495 547.0 320.515808 66.0 327.12381 999.0 328.127106 329.0 337.5896 67.0 633.996582 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326726 PEPMASS=605.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 278.1362 Da; putative annotation: N/A; putative formula: C12H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326726 SCANS=5187 55.369801 59.0 56.814201 68.0 58.8773 65.0 59.013 82.0 61.282001 60.0 71.938004 66.0 72.401901 69.0 83.049698 155.0 89.396896 72.0 91.914398 90.0 101.060699 97.0 109.1642 76.0 112.985497 276.0 118.596298 79.0 121.029297 215.0 147.044998 88.0 179.071503 98.0 205.086807 576.0 253.093002 108.0 291.96579 80.0 295.51181 94.0 327.124115 999.0 328.127289 215.0 331.294312 86.0 415.1716 94.0 588.653015 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326727 PEPMASS=852.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricanol (delta mass: 495.2335 Da; putative annotation: N/A; putative formula: C23H37N5O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8247:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326727 SCANS=5188 173.058701 13.0 178.6707 11.0 203.014694 11.0 211.077194 13.0 227.142502 93.0 271.128815 10.0 283.092194 11.0 283.134003 50.0 297.112488 15.0 299.128296 82.0 311.139893 10.0 327.122314 484.0 328.125214 31.0 342.147705 253.0 343.150513 25.0 357.17041 999.0 358.173004 69.0 361.012299 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326728 PEPMASS=803.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate (delta mass: 402.1755 Da; putative annotation: N/A; putative formula: C19H27N6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_GG4_01_8240:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326728 SCANS=5189 121.064598 25.0 122.036003 75.0 123.043602 11.0 123.081398 35.0 135.044601 38.0 137.059799 708.0 139.074997 15.0 149.059601 71.0 149.094803 14.0 165.089798 51.0 167.070801 31.0 175.110504 27.0 176.082794 21.0 177.091797 286.0 178.100693 13.0 180.041199 44.0 181.049393 999.0 182.053604 17.0 191.105896 52.0 193.123795 29.0 201.090897 10.0 204.075104 11.0 209.116501 12.0 219.101501 686.0 220.103699 24.0 237.112793 72.0 401.1604 665.0 402.164886 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326729 PEPMASS=507.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 358.2331 Da; putative annotation: N/A; putative formula: C23H34OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326729 SCANS=5190 53.539299 35.0 54.364399 35.0 55.018902 79.0 57.0345 60.0 59.011101 81.0 59.013901 999.0 60.017101 42.0 61.018101 40.0 66.917099 39.0 68.995697 170.0 69.034698 39.0 71.013901 766.0 71.819397 50.0 73.029602 309.0 74.299301 43.0 83.013603 63.0 85.029503 209.0 89.024597 457.0 90.027802 55.0 95.014 47.0 97.0299 48.0 99.008698 132.0 100.933601 193.0 101.024498 451.0 112.985901 58.0 113.024902 185.0 119.034897 75.0 125.024597 136.0 131.0354 84.0 149.045807 102.0 161.045807 159.0 165.0923 308.0 166.095398 140.0 167.096405 57.0 167.108505 149.0 179.106598 81.0 184.084396 56.0 201.482605 55.0 233.067001 109.0 269.482086 53.0 290.090515 53.0 375.23941 258.0 388.986511 56.0 466.188202 59.0 474.139313 57.0 506.191498 57.0 507.28241 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326730 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 300.157 Da; putative annotation: N/A; putative formula: C15H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326730 SCANS=5191 57.013199 54.0 58.953899 58.0 59.0117 81.0 59.014 981.0 62.944401 65.0 64.389603 66.0 67.405998 60.0 68.990097 61.0 71.013901 832.0 73.029602 83.0 75.709602 62.0 85.029404 122.0 89.024498 433.0 91.459702 440.0 100.933296 120.0 101.024399 408.0 107.050499 120.0 113.024498 126.0 119.035202 178.0 121.050697 260.0 121.640701 73.0 125.024399 168.0 156.742004 86.0 161.045502 222.0 167.108307 574.0 169.014893 111.0 173.473007 83.0 179.056305 120.0 184.281204 76.0 198.717606 83.0 236.613495 77.0 258.141205 89.0 283.103088 999.0 286.851013 109.0 356.856598 94.0 359.822998 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326731 PEPMASS=427.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 230.0402 Da; putative annotation: N/A; putative formula: C13H10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326731 SCANS=5192 59.0131 17.0 68.994904 27.0 71.013 11.0 112.986 53.0 123.008202 59.0 138.031693 227.0 153.055695 129.0 166.998703 38.0 182.021103 356.0 189.055099 10.0 197.046906 999.0 249.134094 11.0 359.098999 82.0 427.085785 23.0 427.161102 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326732 PEPMASS=381.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 64.0161 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326732 SCANS=5193 79.304604 11.0 109.066399 11.0 113.097702 11.0 191.144608 23.0 209.119293 18.0 219.1763 54.0 221.119003 18.0 223.134399 73.0 235.134598 51.0 271.207214 10.0 273.223114 362.0 275.203613 13.0 299.201996 27.0 317.213013 999.0 331.193115 12.0 335.223907 41.0 381.187592 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326733 PEPMASS=378.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.6511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:3321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326733 SCANS=5194 59.0116 32.0 59.0131 47.0 66.210098 28.0 71.013298 13.0 89.020897 22.0 89.024101 70.0 101.024002 16.0 113.023903 15.0 119.034798 44.0 123.044998 29.0 143.034897 15.0 161.045898 29.0 179.055695 150.0 180.059906 27.0 199.018097 33.0 215.031693 39.0 216.036194 26.0 217.028503 181.0 255.233795 19.0 283.265198 16.0 297.244507 11.0 303.234192 35.0 341.108307 999.0 342.111511 371.0 343.112701 81.0 378.089386 175.0 378.30191 21.0 379.08139 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326734 PEPMASS=365.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Tyrosine (delta mass: 185.0687 Da; putative annotation: N/A; putative formula: C8H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326734 SCANS=5195 72.0093 62.0 74.025002 33.0 93.035301 146.0 106.043503 15.0 107.0513 14.0 108.023102 18.0 119.051102 110.0 163.039001 127.0 180.064697 999.0 365.135315 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326735 PEPMASS=633.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.074 Da; putative annotation: N/A; putative formula: C17H22N6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326735 SCANS=5196 59.012299 465.0 71.012497 773.0 72.408897 135.0 86.925102 145.0 89.0233 999.0 94.923401 178.0 101.023102 443.0 102.517502 154.0 113.023201 421.0 116.588997 147.0 119.033798 286.0 128.0345 231.0 128.958298 811.0 145.429596 136.0 146.595001 153.0 161.0457 185.0 179.055603 575.0 183.773102 157.0 278.201996 153.0 387.578613 185.0 413.009308 199.0 458.756012 173.0 503.162292 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326736 PEPMASS=721.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 250.0857 Da; putative annotation: N/A; putative formula: C14H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:8453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326736 SCANS=5197 52.365101 31.0 68.996803 82.0 78.953102 39.0 78.957703 999.0 91.017601 36.0 96.968399 88.0 101.5214 34.0 109.027496 34.0 137.022507 44.0 138.031097 30.0 165.018097 97.0 166.025696 35.0 177.018097 55.0 178.197205 39.0 179.033203 59.0 181.012894 35.0 193.012802 95.0 194.019806 28.0 194.096893 33.0 205.012802 302.0 207.0289 878.0 249.076904 93.0 471.274902 489.0 648.217896 39.0 721.357605 693.0 721.462585 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326737 PEPMASS=714.552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 535.4961 Da; putative annotation: N/A; putative formula: C34H65NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:9371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326737 SCANS=5198 53.5826 55.0 59.0098 95.0 59.012501 999.0 60.422501 53.0 69.720703 59.0 71.012497 602.0 78.957703 327.0 85.027802 93.0 87.411499 63.0 89.023102 405.0 92.231201 57.0 95.2631 63.0 101.023003 283.0 112.983803 66.0 113.022903 126.0 119.033203 233.0 137.701797 55.0 143.033203 82.0 161.043503 83.0 179.054794 90.0 225.221802 80.0 255.231903 104.0 267.531006 63.0 271.227814 82.0 296.259491 85.0 534.486816 563.0 552.497314 274.0 646.479675 64.0 714.545715 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326738 PEPMASS=573.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 375.2263 Da; putative annotation: N/A; putative formula: C19H37NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326738 SCANS=5199 80.049103 13.0 81.033096 66.0 82.028297 321.0 83.048698 12.0 84.043999 38.0 85.028 50.0 92.049004 53.0 94.028297 111.0 98.059402 14.0 107.036201 34.0 108.043999 875.0 109.028198 26.0 109.047501 12.0 110.023201 36.0 110.059601 47.0 111.0438 15.0 112.039001 259.0 124.039001 76.0 126.054802 53.0 134.023499 10.0 136.039093 999.0 137.042496 19.0 198.039902 244.0 198.111694 26.0 287.168488 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326739 PEPMASS=542.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 344.22 Da; putative annotation: N/A; putative formula: C18H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326739 SCANS=5200 81.033096 72.0 82.0233 13.0 82.028297 362.0 83.048599 27.0 84.043999 33.0 85.028 47.0 92.049103 52.0 94.028397 104.0 95.012497 16.0 97.064301 12.0 98.023499 11.0 98.0597 16.0 107.036003 42.0 108.043999 958.0 109.028099 32.0 110.0233 36.0 110.059799 48.0 110.984001 14.0 111.043503 20.0 112.039001 244.0 116.070099 11.0 122.023499 13.0 124.039101 74.0 126.055 56.0 136.039093 999.0 168.030594 12.0 171.101501 53.0 198.039902 237.0 201.113495 14.0 209.117493 29.0 229.144196 23.0 325.201691 14.0 343.170502 20.0 343.212585 517.0 397.540192 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326740 PEPMASS=347.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 118.0841 Da; putative annotation: N/A; putative formula: C3H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326740 SCANS=5201 78.943398 16.0 78.957497 886.0 96.967903 343.0 135.029404 283.0 138.030304 24.0 138.977798 16.0 139.0383 13.0 150.978195 41.0 161.043793 17.0 192.989395 18.0 210.999405 999.0 212.003403 21.0 215.102097 16.0 221.091904 27.0 265.116699 26.0 301.091003 21.0 347.037292 437.0 347.140106 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326741 PEPMASS=747.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 385.0432 Da; putative annotation: N/A; putative formula: C18H11NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:4_Schmitt_Kopplin_C_Neg_MS2_1_28_07_2021:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326741 SCANS=5202 78.958099 84.0 78.9608 42.0 168.394302 42.0 210.998093 42.0 211.005493 42.0 211.0233 42.0 214.667603 42.0 245.049194 42.0 246.971405 42.0 312.765686 42.0 312.778412 42.0 312.944397 42.0 345.961395 84.0 362.01239 84.0 362.039612 42.0 362.049286 881.0 362.055115 462.0 362.062805 84.0 362.064789 84.0 362.068695 168.0 362.089996 42.0 362.220093 42.0 362.721313 42.0 363.059601 42.0 363.180115 42.0 363.399902 44.0 363.553589 42.0 363.872803 42.0 366.753387 42.0 366.759308 42.0 384.035797 44.0 390.838593 42.0 445.994202 86.0 463.95871 86.0 463.974091 86.0 463.978485 86.0 463.980713 86.0 463.996094 999.0 464.002686 655.0 464.009308 434.0 464.0159 258.0 464.020294 132.0 464.029114 88.0 619.447571 44.0 747.070984 84.0 747.076477 84.0 747.087708 126.0 747.09613 252.0 747.107178 126.0 747.148987 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326742 PEPMASS=652.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 309.2642 Da; putative annotation: N/A; putative formula: C15H31N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326742 SCANS=5203 55.018299 10.0 57.033798 12.0 58.005402 16.0 59.013199 999.0 61.987598 120.0 68.994904 28.0 71.0131 632.0 72.044701 48.0 72.992401 34.0 73.028503 33.0 83.013496 14.0 85.028999 81.0 87.008202 46.0 87.044403 12.0 89.0242 876.0 95.013397 49.0 99.044701 10.0 100.040497 17.0 100.9608 12.0 101.024399 537.0 112.985802 53.0 113.024696 300.0 119.026199 12.0 119.034798 363.0 125.0242 13.0 131.035095 45.0 131.070694 30.0 143.035202 62.0 143.072403 18.0 149.0448 31.0 155.070801 11.0 161.024994 42.0 161.046295 30.0 179.055298 137.0 182.081497 13.0 225.223801 268.0 225.2435 14.0 253.215698 44.0 255.234299 14.0 270.246002 17.0 271.230591 90.0 296.261688 14.0 326.2677 648.0 426.325714 86.0 444.335388 16.0 606.392212 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326743 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 46.0064 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326743 SCANS=5204 179.0513 30.0 179.053497 52.0 179.055801 71.0 179.058105 58.0 179.060303 35.0 341.096313 54.0 341.102203 96.0 341.108185 129.0 341.114197 105.0 341.120087 62.0 341.126099 23.0 383.098389 19.0 383.105499 55.0 383.11261 94.0 383.11969 119.0 383.126801 91.0 383.134003 53.0 383.141113 17.0 443.117615 25.0 443.126404 54.0 443.135315 85.0 443.144104 89.0 443.153015 59.0 443.161804 30.0 485.130707 33.0 485.1409 57.0 485.151001 74.0 485.161102 58.0 485.171295 34.0 503.149506 21.0 503.160187 29.0 503.170898 25.0 665.131287 18.0 665.147583 38.0 665.163879 131.0 665.180176 414.0 665.196411 735.0 665.212708 999.0 665.228882 822.0 665.245178 491.0 665.261475 184.0 665.277771 51.0 665.294128 18.0 666.173584 37.0 666.18988 88.0 666.206177 143.0 666.222473 162.0 666.23877 113.0 666.255127 60.0 666.271423 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326744 PEPMASS=417.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 242.0578 Da; putative annotation: N/A; putative formula: C14H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool2_20230523052559:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326744 SCANS=5205 57.033501 62.0 59.012798 259.0 66.921097 21.0 67.018204 21.0 71.012802 127.0 73.028503 25.0 75.007698 88.0 85.028397 651.0 87.007797 65.0 89.0233 50.0 95.012703 202.0 96.995201 19.0 99.007698 213.0 103.002602 54.0 104.851196 20.0 113.016701 15.0 113.0233 999.0 113.032402 43.0 115.0028 47.0 117.018501 118.0 129.018295 74.0 139.7556 22.0 152.831894 23.0 175.024506 109.0 180.193497 23.0 225.029404 41.0 241.0504 855.0 279.1362 24.0 347.919586 24.0 365.54361 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326745 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lasalocid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool3_20230523054253:scan:6100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326745 SCANS=5206 65.485497 22.0 93.033401 20.0 99.080498 71.0 121.064903 114.0 153.127197 30.0 173.096603 152.0 174.100098 14.0 189.091507 47.0 191.1073 207.0 192.110596 15.0 217.087097 16.0 235.097397 999.0 236.101105 88.0 571.361694 46.0 572.367615 13.0 589.375183 535.0 590.378296 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326746 PEPMASS=1303.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 946.5918 Da; putative annotation: N/A; putative formula: C55H82N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:5502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326746 SCANS=5207 179.108704 22.0 191.108902 57.0 192.117096 16.0 230.131195 17.0 311.2034 19.0 313.218292 141.0 339.197815 98.0 357.208313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326747 PEPMASS=197.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.9907 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240901_NEG_B1:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326747 SCANS=5208 57.034698 21.0 65.003403 22.0 68.998299 28.0 83.014198 214.0 85.0298 14.0 96.9618 109.0 107.014198 30.0 108.964897 35.0 109.030197 94.0 111.009399 18.0 112.956497 80.0 116.929199 16.0 124.957001 52.0 125.025002 159.0 140.951996 213.0 151.004395 306.0 152.953995 211.0 153.020004 999.0 153.092606 13.0 160.842804 140.0 161.843201 356.0 162.839905 392.0 168.947098 97.0 168.963303 19.0 179.020203 19.0 196.812393 250.0 196.865601 16.0 196.943893 56.0 197.009598 48.0 197.082596 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326748 PEPMASS=802.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 623.5142 Da; putative annotation: N/A; putative formula: C38H65N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326748 SCANS=5209 52.651402 150.0 53.8713 158.0 58.249001 178.0 59.012501 999.0 62.812 155.0 68.049797 159.0 71.012299 644.0 89.023003 809.0 101.023102 634.0 113.022903 238.0 119.033699 366.0 127.570503 172.0 160.831696 201.0 179.055496 282.0 253.2509 233.0 322.511108 225.0 604.737671 205.0 701.572876 210.0 732.599976 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326749 PEPMASS=203.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 45.0206 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_2_neg:scan:13589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326749 SCANS=5210 59.153301 121.0 75.518097 13.0 83.172798 318.0 97.104301 50.0 98.964699 25.0 114.861298 17.0 125.398399 11.0 127.055702 315.0 131.993896 14.0 140.098099 22.0 142.008408 16.0 144.997696 87.0 157.0858 59.0 158.004501 243.0 159.016205 999.0 160.895905 112.0 161.942902 29.0 173.1418 44.0 175.011795 74.0 176.041107 19.0 184.111404 22.0 185.040604 251.0 186.0495 20.0 188.193298 12.0 203.041 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326750 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 73.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S030:scan:13967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326750 SCANS=5211 104.048599 592.0 131.037598 669.0 132.044998 999.0 201.111206 414.0 205.055298 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326751 PEPMASS=1458.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 741.5688 Da; putative annotation: N/A; putative formula: C49H75NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326751 SCANS=5212 140.0121 23.0 196.038406 20.0 253.217194 49.0 255.2332 241.0 256.237091 22.0 281.248688 663.0 282.252106 87.0 283.264008 29.0 303.234009 32.0 452.27829 26.0 688.535095 14.0 690.514771 10.0 716.524719 999.0 717.527527 252.0 718.531799 11.0 737.533875 14.0 766.539917 62.0 767.542908 33.0 768.547913 12.0 1457.021606 14.0 1458.088013 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326752 PEPMASS=396.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 217.1204 Da; putative annotation: N/A; putative formula: C12H15N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326752 SCANS=5213 55.618801 44.0 59.013199 186.0 61.945202 28.0 64.638199 29.0 67.090302 28.0 68.664703 35.0 71.013298 221.0 79.233498 30.0 81.429901 32.0 89.024101 539.0 89.166496 32.0 90.194397 32.0 93.964302 33.0 101.0242 154.0 104.348701 41.0 113.0243 162.0 119.034798 272.0 125.074402 150.0 143.035202 61.0 153.0961 34.0 161.045197 84.0 171.119293 40.0 179.056 429.0 210.422699 34.0 216.113297 999.0 243.399597 40.0 254.283997 38.0 362.250702 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326753 PEPMASS=1094.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 499.2684 Da; putative annotation: N/A; putative formula: C27H37N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326753 SCANS=5214 78.958702 31.0 152.990997 98.0 152.992798 214.0 152.994598 339.0 152.996399 360.0 152.998199 240.0 153.0 122.0 153.001801 34.0 240.999802 30.0 241.003296 101.0 241.006897 199.0 241.010406 301.0 241.014008 286.0 241.017502 181.0 241.021103 83.0 279.219391 80.0 279.223785 241.0 279.22821 415.0 279.232605 545.0 279.237091 429.0 279.241486 252.0 279.245911 86.0 280.23111 31.0 280.235596 43.0 280.23999 36.0 315.034088 54.0 315.039398 128.0 315.044708 210.0 315.049988 238.0 315.055298 166.0 315.060608 89.0 415.207397 42.0 415.215393 78.0 415.223389 112.0 415.231506 100.0 415.239502 61.0 595.237427 69.0 595.251099 234.0 595.264893 547.0 595.278687 888.0 595.292419 999.0 595.306213 693.0 595.320007 368.0 595.333679 107.0 596.258179 42.0 596.271973 85.0 596.285828 131.0 596.299622 130.0 596.313416 83.0 596.327271 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326754 PEPMASS=511.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 203.9617 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326754 SCANS=5215 50.4034 20.0 57.0341 134.0 69.646004 18.0 102.956802 33.0 108.154198 20.0 110.415802 19.0 146.969299 23.0 149.963394 20.0 153.468903 22.0 161.024399 999.0 164.772095 20.0 200.360703 22.0 223.076599 23.0 250.063507 623.0 274.527405 19.0 278.245392 19.0 278.990387 21.0 290.799988 19.0 307.097687 382.0 311.712189 24.0 361.626495 21.0 393.746613 19.0 427.150909 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326755 PEPMASS=555.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU098953 Propylparaben|propyl 4-hydroxybenzoate (delta mass: 376.206 Da; putative annotation: N/A; putative formula: C24H29N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_503:scan:7289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326755 SCANS=5216 50.126099 35.0 54.206402 37.0 55.757099 40.0 57.8326 44.0 60.205002 42.0 61.614399 37.0 66.5588 42.0 70.570198 40.0 76.9244 40.0 84.533699 41.0 91.0187 71.0 91.908302 78.0 92.026604 57.0 93.0345 999.0 95.013802 339.0 108.021797 314.0 136.016693 735.0 137.024506 566.0 163.332001 48.0 179.071793 503.0 275.615906 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326756 PEPMASS=322.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 127.0237 Da; putative annotation: N/A; putative formula: CHN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:5034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326756 SCANS=5217 61.664299 13.0 65.292397 12.0 75.007103 114.0 85.027603 17.0 87.007103 20.0 99.007103 63.0 115.870399 14.0 124.703102 13.0 129.0177 255.0 139.4272 16.0 141.650497 13.0 166.052505 32.0 177.039398 18.0 186.309097 14.0 195.049805 999.0 272.062897 22.0 307.765991 14.0 322.077606 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326757 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 370.1125 Da; putative annotation: N/A; putative formula: C14H18N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326757 SCANS=5218 57.497799 184.0 59.012299 395.0 61.429501 194.0 66.156303 190.0 71.012199 358.0 87.007599 256.0 89.022903 483.0 96.958702 999.0 101.023003 574.0 113.022797 244.0 119.034203 260.0 135.633499 218.0 155.415802 227.0 167.724396 206.0 179.055405 669.0 231.75 221.0 245.340103 205.0 341.10849 279.0 380.648987 268.0 383.120514 822.0 387.5271 294.0 428.830902 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326758 PEPMASS=370.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 177.0423 Da; putative annotation: N/A; putative formula: C9H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326758 SCANS=5219 55.839699 89.0 55.871601 92.0 57.202499 77.0 59.012501 730.0 71.012199 444.0 72.9916 446.0 73.027901 162.0 83.518204 87.0 85.028 620.0 89.022797 175.0 95.012398 155.0 96.306801 98.0 101.022797 189.0 102.857697 92.0 103.002197 345.0 103.302498 95.0 113.023003 837.0 123.030899 165.0 127.050003 221.0 131.033798 152.0 138.054703 813.0 145.060699 999.0 148.039505 183.0 156.044296 190.0 166.049698 196.0 179.021301 124.0 193.0336 483.0 194.044693 627.0 222.113297 104.0 228.055405 153.0 256.049805 394.0 302.11499 139.0 306.086914 156.0 370.077698 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326759 PEPMASS=435.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 242.1059 Da; putative annotation: N/A; putative formula: C14H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326759 SCANS=5220 55.969501 86.0 59.0126 665.0 61.319599 80.0 70.921997 87.0 71.012497 295.0 72.991798 829.0 73.028099 286.0 85.027802 515.0 88.342796 95.0 89.023003 414.0 91.805901 90.0 95.012299 158.0 101.022903 222.0 103.002502 355.0 113.023201 999.0 131.033905 213.0 175.024506 129.0 192.703796 98.0 193.034698 899.0 215.070496 127.0 231.067001 163.0 259.061401 432.0 266.307587 107.0 435.138 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326760 PEPMASS=324.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 145.0819 Da; putative annotation: N/A; putative formula: C5H11N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326760 SCANS=5221 59.0182 426.0 71.009598 67.0 71.013199 150.0 89.024803 486.0 101.025497 219.0 102.024696 160.0 113.028297 63.0 114.023903 296.0 119.033302 43.0 120.037598 239.0 161.045105 201.0 180.059998 53.0 199.080399 56.0 324.087708 392.0 324.138702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326761 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 210.1255 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326761 SCANS=5222 59.018002 353.0 71.016403 234.0 85.0289 60.0 88.749702 62.0 89.026497 984.0 90.029198 71.0 101.025101 32.0 113.0261 74.0 119.0401 35.0 127.058701 12.0 131.035202 153.0 149.046402 242.0 165.126999 55.0 165.1371 28.0 209.119904 596.0 210.116501 31.0 359.124786 30.0 359.171997 999.0 359.229614 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326762 PEPMASS=707.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 111.9826 Da; putative annotation: N/A; putative formula: C3HN2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:17566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326762 SCANS=5223 152.995407 197.0 171.006195 12.0 222.999893 58.0 241.010605 89.0 242.019608 12.0 259.021088 16.0 279.231903 255.0 280.233398 17.0 315.049194 149.0 333.060699 19.0 595.294617 999.0 596.290527 43.0 596.306885 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326763 PEPMASS=375.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 46.032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:13428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326763 SCANS=5224 125.095596 19.0 127.113403 28.0 155.104996 26.0 160.845001 31.0 162.833694 21.0 171.100494 114.0 201.108093 152.0 225.121002 26.0 225.127808 21.0 245.188202 11.0 275.214996 63.0 293.208801 40.0 302.205688 18.0 311.218811 12.0 329.229889 999.0 339.181213 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326764 PEPMASS=475.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 282.0817 Da; putative annotation: N/A; putative formula: C8H18N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326764 SCANS=5225 93.032898 21.0 109.027702 13.0 133.028198 31.0 134.036499 23.0 135.044006 46.0 136.986496 21.0 137.023193 104.0 139.038498 11.0 149.059601 25.0 161.023407 91.0 167.034103 12.0 175.0392 10.0 178.026001 18.0 179.0336 29.0 179.070099 12.0 193.049698 999.0 281.066101 18.0 283.023499 11.0 284.032288 238.0 285.039612 107.0 299.055206 23.0 475.087097 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326765 PEPMASS=310.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 129.0787 Da; putative annotation: N/A; putative formula: C6H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326765 SCANS=5226 59.013199 21.0 62.5042 16.0 69.897102 16.0 72.854103 15.0 79.904999 16.0 89.024101 61.0 101.0243 50.0 115.055099 19.0 128.035507 16.0 128.071701 245.0 143.068405 16.0 146.798401 18.0 163.060593 25.0 181.071701 999.0 192.802002 16.0 193.506805 16.0 245.163193 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326766 PEPMASS=685.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 181.9802 Da; putative annotation: N/A; putative formula: C4H7O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089688:DOM_Interlab_LCMS_Lab13_QCmix_Neg_MS2_rep1_raw:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326766 SCANS=5227 89.024498 42.0 101.024498 32.0 112.985497 999.0 113.024399 18.0 119.034897 14.0 143.034698 15.0 161.045303 19.0 173.370697 36.0 173.379807 11.0 179.056107 143.0 180.973007 236.0 221.067001 57.0 243.048706 22.0 281.088715 11.0 311.036285 19.0 323.098389 23.0 341.10791 16.0 503.162201 821.0 525.144409 97.0 571.148682 137.0 593.130798 112.0 639.136292 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326767 PEPMASS=603.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 410.3557 Da; putative annotation: N/A; putative formula: C22H46N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326767 SCANS=5228 59.012299 551.0 67.773201 119.0 71.012199 377.0 72.9916 802.0 73.028198 211.0 79.313797 120.0 85.027901 274.0 89.023003 333.0 89.511398 152.0 92.966698 127.0 101.023003 226.0 103.002197 422.0 110.362701 125.0 113.023003 809.0 115.719902 127.0 117.399002 162.0 131.033493 241.0 133.013 178.0 175.023804 149.0 191.807007 163.0 193.0 125.0 193.0345 999.0 213.723404 136.0 331.321808 142.0 373.816711 173.0 531.012024 156.0 583.309692 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326768 PEPMASS=486.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 307.2523 Da; putative annotation: N/A; putative formula: C19H33NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326768 SCANS=5229 55.979401 52.0 56.191502 61.0 59.012402 556.0 62.826599 66.0 70.028297 113.0 71.012497 341.0 72.991699 69.0 73.028099 63.0 73.329399 58.0 85.028198 94.0 89.023003 579.0 91.529198 86.0 101.023201 380.0 113.022903 185.0 113.097397 68.0 115.075203 101.0 118.842102 61.0 119.033401 180.0 121.028099 126.0 124.015297 121.0 125.095901 132.0 131.709793 67.0 154.873795 66.0 171.101196 142.0 173.082397 76.0 181.086197 833.0 182.089706 999.0 187.097107 162.0 213.076904 80.0 214.079407 114.0 255.161697 106.0 256.163788 179.0 257.892609 64.0 282.144592 189.0 324.256409 310.0 362.933685 72.0 389.410095 76.0 485.33609 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326769 PEPMASS=603.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 302.2065 Da; putative annotation: N/A; putative formula: C12H26N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run311:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326769 SCANS=5230 119.050301 11.0 124.016602 59.0 139.0401 20.0 152.011505 299.0 165.019394 34.0 166.027206 25.0 180.042801 35.0 193.050598 14.0 203.071396 18.0 253.050598 92.0 268.074005 90.0 283.097595 65.0 286.084686 43.0 301.10791 999.0 535.327209 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326770 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1592 Da; putative annotation: 1-Kestose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326770 SCANS=5231 59.014099 785.0 68.643402 230.0 71.014397 438.0 81.497902 240.0 87.947197 230.0 89.024696 910.0 92.575699 307.0 101.025299 366.0 113.024696 389.0 179.056503 688.0 180.100906 243.0 187.618301 246.0 333.067596 226.0 342.118286 326.0 363.268402 273.0 383.121796 649.0 384.12439 999.0 443.136108 305.0 444.144714 265.0 486.161194 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326771 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 172.0375 Da; putative annotation: 3-Dehydroquinic acid; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326771 SCANS=5232 81.034401 69.0 99.044899 13.0 108.0215 32.0 109.029198 469.0 111.008598 13.0 127.039902 743.0 127.044296 10.0 171.029694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326772 PEPMASS=535.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 212.0088 Da; putative annotation: D-Ribose 1-phosphate; putative formula: C5H9O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_09:scan:7020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326772 SCANS=5233 78.957901 318.0 96.968498 180.0 111.018898 19.0 138.979202 16.0 150.979202 16.0 158.9245 32.0 192.990005 15.0 211.000702 165.0 226.8396 11.0 272.956787 69.0 280.022614 53.0 290.967499 70.0 305.018188 24.0 323.028412 999.0 384.984009 117.0 402.994507 20.0 535.038025 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326773 PEPMASS=396.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 203.0798 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326773 SCANS=5234 53.997002 38.0 55.0187 82.0 56.6665 50.0 57.034302 73.0 59.011101 50.0 59.013802 976.0 68.998299 52.0 71.013901 804.0 72.993301 999.0 73.029602 91.0 75.008698 93.0 85.0299 511.0 85.934799 59.0 89.025002 110.0 91.313004 59.0 101.025299 95.0 101.694099 50.0 103.0047 56.0 113.025497 433.0 117.968399 45.0 131.035294 59.0 193.035904 604.0 386.850311 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326774 PEPMASS=603.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 262.2294 Da; putative annotation: Linoleic acid; LC-tDDA; CE30; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:6188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326774 SCANS=5235 54.126598 120.0 59.012501 738.0 69.445297 420.0 69.449501 326.0 71.012299 856.0 73.028198 303.0 81.608803 105.0 83.012703 138.0 84.851501 94.0 85.028297 150.0 87.007599 316.0 89.023201 172.0 96.775803 153.0 96.7808 160.0 97.028297 140.0 101.023102 327.0 113.022903 270.0 117.032898 169.0 145.027405 111.0 161.044006 181.0 165.054703 107.0 258.169403 120.0 279.232788 999.0 293.247803 368.0 341.108185 472.0 408.261902 130.0 526.859924 115.0 603.362671 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326775 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.1212 Da; putative annotation: N/A; putative formula: C7H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326775 SCANS=5236 50.5359 40.0 52.938301 40.0 54.149799 37.0 58.6255 43.0 59.013699 107.0 71.013603 93.0 74.465797 49.0 75.008598 163.0 85.029198 241.0 95.013702 101.0 99.009102 95.0 103.003098 49.0 110.732101 42.0 113.024399 999.0 114.793503 49.0 116.012398 67.0 117.019203 93.0 119.471703 51.0 120.012802 79.0 129.019196 55.0 164.917404 67.0 175.024902 227.0 181.087006 71.0 193.035294 56.0 205.123306 92.0 245.453796 51.0 249.076401 145.0 249.112595 227.0 329.287201 55.0 338.290894 44.0 357.106598 90.0 425.136108 500.0 425.186798 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326776 PEPMASS=1127.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384733-01![(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 564.1496 Da; putative annotation: N/A; putative formula: C19H30N6O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3069:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326776 SCANS=5237 117.033699 50.0 118.9244 17.0 119.047699 195.0 133.145493 16.0 135.006607 101.0 136.009598 33.0 145.026596 157.0 153.015701 194.0 161.022797 17.0 167.887604 20.0 255.065002 999.0 256.066315 19.0 272.444 21.0 280.806885 16.0 283.532501 20.0 294.385712 31.0 299.059601 22.0 417.102905 22.0 419.150513 12.0 562.330872 19.0 563.157471 701.0 564.160706 230.0 565.153076 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326777 PEPMASS=1475.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 984.2402 Da; putative annotation: N/A; putative formula: C44H56O17S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_GE7_01_3046:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326777 SCANS=5238 201.018799 31.0 261.040192 19.0 271.020599 11.0 299.020203 98.0 313.033691 17.0 314.042999 186.0 328.059113 41.0 329.066315 854.0 330.068787 61.0 331.077911 13.0 353.0672 33.0 371.077606 30.0 489.230103 10.0 491.119202 999.0 492.121094 156.0 493.126495 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326778 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 203.0803 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_7_HILICneg:scan:11748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326778 SCANS=5239 54.1422 72.0 59.014 999.0 67.870697 70.0 71.014198 291.0 85.029503 77.0 89.024498 617.0 96.045601 89.0 101.024696 316.0 104.511101 78.0 113.0242 163.0 114.056702 187.0 119.0355 173.0 126.056602 290.0 138.056305 218.0 156.066605 432.0 161.045502 85.0 179.0569 293.0 204.087799 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326779 PEPMASS=297.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Met (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326779 SCANS=5240 130.087997 18.0 148.044205 55.0 155.119507 126.0 167.119095 13.0 169.135696 140.0 213.125107 417.0 217.139099 44.0 261.128998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326780 PEPMASS=544.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 395.1788 Da; putative annotation: N/A; putative formula: C29H21N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326780 SCANS=5241 51.217999 323.0 59.012901 408.0 60.300999 373.0 71.012901 526.0 89.0233 786.0 91.042198 321.0 101.023399 368.0 113.0233 463.0 114.824203 333.0 128.034393 678.0 131.034103 999.0 149.539597 307.0 155.311401 339.0 221.330597 421.0 221.3517 640.0 399.640686 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326781 PEPMASS=555.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Traumatic acid (delta mass: 328.2242 Da; putative annotation: N/A; putative formula: C15H24N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326781 SCANS=5242 85.028999 14.0 165.128296 296.0 166.1315 33.0 171.1026 34.0 183.138794 920.0 184.142197 124.0 209.118103 12.0 211.133606 33.0 227.128799 999.0 228.132202 140.0 229.144104 30.0 327.217712 270.0 328.2211 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326782 PEPMASS=357.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-fructose 1-phosphate (delta mass: 97.9971 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326782 SCANS=5243 78.958397 17.0 96.959503 999.0 138.9776 40.0 168.994904 11.0 176.920197 14.0 199.008804 30.0 259.02179 235.0 356.995087 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326783 PEPMASS=386.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Ser (delta mass: 169.0508 Da; putative annotation: N/A; putative formula: C7H3N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326783 SCANS=5244 74.025002 15.0 88.037804 18.0 116.073997 11.0 119.035301 21.0 129.103897 25.0 130.087601 215.0 143.1194 140.0 155.081696 20.0 155.117004 105.0 169.099396 32.0 173.0923 149.0 187.108505 791.0 188.108994 17.0 200.142502 10.0 217.118896 999.0 244.131805 32.0 282.090515 39.0 288.076202 115.0 288.158386 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326784 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 206.0796 Da; putative annotation: N/A; putative formula: C9H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326784 SCANS=5245 55.794498 17.0 57.033401 17.0 59.012798 359.0 71.012901 442.0 73.028397 63.0 73.650597 16.0 75.007896 92.0 83.012703 26.0 85.028503 146.0 87.007599 27.0 89.023499 568.0 91.0392 187.0 94.796097 16.0 97.028397 50.0 99.007698 26.0 101.023598 105.0 109.548203 18.0 111.007599 88.0 113.023598 142.0 115.039101 24.0 117.018097 52.0 119.034203 41.0 127.038696 39.0 128.034302 34.0 129.018295 105.0 130.662094 19.0 131.034103 644.0 131.045395 27.0 133.0495 33.0 141.018097 31.0 149.0448 87.0 159.029404 51.0 161.0448 21.0 163.060303 30.0 173.956497 21.0 177.039993 156.0 179.054901 22.0 198.675003 17.0 205.072006 16.0 223.082108 999.0 249.002106 24.0 265.031708 22.0 267.010712 34.0 283.060303 82.0 291.0737 30.0 309.082611 265.0 318.134003 16.0 355.126892 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326785 PEPMASS=378.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 119.959 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1708_Naive_plus_ABX_gut_P79_20200815003231:scan:87 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326785 SCANS=5246 70.508499 11.0 70.591202 22.0 77.2202 12.0 78.954803 651.0 92.926399 22.0 93.360603 11.0 94.923698 18.0 96.464203 11.0 96.968697 999.0 105.245003 10.0 138.979401 39.0 163.557693 13.0 168.990005 22.0 190.247299 11.0 198.917206 85.0 199.000504 24.0 216.928299 16.0 259.0224 425.0 378.980988 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326786 PEPMASS=671.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 360.1779 Da; putative annotation: N/A; putative formula: C17H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:11701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326786 SCANS=5247 58.183998 27.0 71.013298 50.0 78.185402 30.0 83.049896 198.0 83.645203 29.0 85.029198 48.0 91.912003 34.0 91.914497 76.0 93.034203 45.0 101.002296 33.0 101.0243 73.0 107.0289 32.0 109.029404 40.0 112.985901 33.0 113.024597 94.0 116.804703 27.0 119.112801 28.0 119.483704 27.0 121.029701 234.0 131.035095 32.0 132.527603 26.0 133.578506 33.0 138.2901 27.0 139.089294 26.0 156.236694 33.0 165.128494 365.0 166.131699 48.0 167.645798 26.0 168.030396 26.0 183.032196 28.0 183.139099 541.0 184.142593 66.0 189.092606 76.0 193.131104 30.0 197.154907 92.0 205.087006 379.0 207.138504 57.0 209.118301 112.0 225.149704 90.0 227.129105 999.0 228.132401 100.0 244.934906 31.0 251.129105 51.0 269.139313 70.0 273.765808 34.0 311.128906 560.0 312.132385 121.0 329.233093 42.0 592.759094 31.0 621.333984 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326787 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_X:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326787 SCANS=5248 57.0336 72.0 59.013 275.0 59.015499 13.0 69.033699 14.0 71.013199 130.0 72.992599 18.0 73.0289 14.0 75.008102 124.0 79.957001 24.0 85.028999 659.0 87.0084 204.0 89.0243 56.0 95.013496 223.0 96.959801 336.0 99.008598 207.0 103.003197 76.0 107.050499 55.0 111.008797 432.0 112.012703 23.0 113.024399 999.0 114.028 22.0 114.056297 13.0 115.004097 50.0 117.019096 82.0 124.007797 20.0 129.019394 105.0 135.045105 706.0 136.048599 24.0 144.066696 15.0 146.961197 70.0 149.986694 130.0 152.918106 16.0 173.009293 24.0 174.955795 183.0 175.024902 124.0 180.912399 78.0 190.475204 12.0 191.019897 435.0 192.0233 39.0 218.868195 20.0 227.996704 22.0 238.871796 13.0 254.882004 80.0 268.027802 54.0 282.875885 131.0 283.837891 39.0 310.098785 57.0 310.873901 19.0 311.045197 22.0 311.077911 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326788 PEPMASS=1545.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 1031.5522 Da; putative annotation: N/A; putative formula: C61H73N7O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8405:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326788 SCANS=5249 249.063904 14.0 384.216003 44.0 410.230286 14.0 426.261902 18.0 452.247406 60.0 470.2547 321.0 471.258209 73.0 514.24469 999.0 515.249329 201.0 516.251282 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326789 PEPMASS=1229.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381001-01_C32H41NO11_ (delta mass: 615.262 Da; putative annotation: N/A; putative formula: C39H37NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8270:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326789 SCANS=5250 249.064301 10.0 364.192688 19.0 390.205688 14.0 400.2099 29.0 442.222809 29.0 442.254303 35.0 450.227112 61.0 468.23999 162.0 469.240204 22.0 484.266388 18.0 486.249207 227.0 487.250885 14.0 510.247314 66.0 528.258179 159.0 529.271301 30.0 552.262085 30.0 570.270691 240.0 571.27478 40.0 614.26123 999.0 615.266418 203.0 616.269714 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326790 PEPMASS=634.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 455.1185 Da; putative annotation: N/A; putative formula: C19H25N3O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326790 SCANS=5251 55.019001 111.0 59.013901 698.0 67.596001 105.0 71.013702 523.0 72.993103 172.0 85.029701 128.0 89.024399 687.0 93.089302 111.0 95.013603 135.0 101.024498 440.0 102.055496 135.0 113.024399 308.0 119.035202 220.0 136.815994 114.0 141.464203 117.0 161.0457 273.0 179.0504 312.0 192.798996 117.0 207.070908 191.0 214.284897 278.0 221.044693 169.0 229.330902 123.0 304.835999 219.0 369.0896 133.0 434.447693 139.0 531.116516 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326791 PEPMASS=647.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.0638 Da; putative annotation: N/A; putative formula: C23H20N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326791 SCANS=5252 55.232101 67.0 57.034401 82.0 59.013901 999.0 70.252197 61.0 71.014 934.0 72.993103 163.0 73.029198 91.0 85.029503 211.0 87.008698 95.0 89.024696 804.0 95.013802 84.0 97.029503 66.0 99.008698 254.0 101.024498 633.0 102.930901 64.0 108.353897 68.0 113.024803 351.0 119.034798 385.0 125.024597 125.0 131.034195 73.0 141.019302 487.0 143.035202 236.0 161.045197 282.0 164.848907 77.0 179.050705 998.0 216.316193 66.0 221.045593 362.0 328.404694 70.0 383.065887 121.0 435.976013 70.0 557.803406 72.0 597.151978 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326792 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 328.1157 Da; putative annotation: N/A; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326792 SCANS=5253 59.013302 34.0 71.013199 124.0 83.013702 43.0 85.0289 40.0 87.0084 28.0 93.033997 22.0 95.013702 35.0 96.993103 19.0 99.008301 23.0 101.024399 48.0 109.029701 52.0 111.008499 42.0 112.987 26.0 113.024696 41.0 121.029404 150.0 122.037003 49.0 123.0084 146.0 125.0243 31.0 127.003502 48.0 136.988403 45.0 137.024994 313.0 137.996201 19.0 138.031601 119.0 139.004303 63.0 139.040207 46.0 150.031998 43.0 153.019897 167.0 153.055695 342.0 154.026901 38.0 155.034805 49.0 166.0271 43.0 166.998795 123.0 168.006302 23.0 168.043503 413.0 169.050003 37.0 181.014404 202.0 181.050903 64.0 182.021103 441.0 183.029495 175.0 183.066605 999.0 196.038101 79.0 197.046799 738.0 211.063293 31.0 225.041504 46.0 251.056396 27.0 311.042297 21.0 311.078796 25.0 326.067291 112.0 341.087006 614.0 525.162109 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326793 PEPMASS=323.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 45.8696 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:6262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326793 SCANS=5254 58.024502 29.0 73.029198 34.0 78.918999 63.0 78.959198 138.0 79.576797 30.0 79.957397 77.0 80.916801 33.0 80.965202 99.0 81.161003 30.0 93.997101 30.0 96.960197 256.0 107.050102 44.0 109.830704 30.0 121.029701 212.0 125.097702 30.0 127.112999 245.0 134.037598 724.0 147.009094 39.0 157.509003 33.0 178.992798 509.0 192.989899 88.0 198.999207 969.0 202.998795 91.0 205.160004 58.0 217.972 107.0 219.005402 552.0 222.983002 37.0 233.1548 72.0 235.134995 34.0 237.149902 83.0 239.011703 84.0 241.955994 36.0 242.988602 90.0 258.980896 68.0 262.995392 66.0 277.144897 999.0 279.013794 38.0 279.123291 55.0 279.233002 48.0 283.001007 84.0 291.159485 47.0 302.986511 45.0 303.0065 70.0 323.014404 226.0 323.095612 128.0 323.116394 839.0 323.147888 139.0 323.168915 197.0 323.18869 229.0 323.222412 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326794 PEPMASS=179.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 90.0763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:SF_12C_KO3_NEG:scan:3959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326794 SCANS=5255 58.0056 29.0 59.013401 999.0 71.013603 567.0 72.992798 32.0 83.013802 17.0 85.029503 68.0 87.008904 11.0 89.024399 537.0 95.014 30.0 101.024498 129.0 113.024498 102.0 119.035004 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326795 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-trans-Feruloyloctopamine (delta mass: 14.015 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326795 SCANS=5256 72.9916 17.0 88.038902 38.0 91.797203 15.0 109.028397 13.0 115.002098 12.0 117.033203 10.0 119.048897 26.0 121.028297 11.0 132.020203 12.0 132.0289 57.0 133.029404 31.0 133.052002 673.0 134.035995 91.0 134.060104 28.0 135.044006 71.0 145.028595 42.0 148.051697 23.0 149.023407 16.0 149.059601 69.0 160.015503 72.0 160.038605 29.0 161.0233 999.0 163.038193 25.0 165.127106 15.0 175.039001 107.0 181.050293 35.0 194.021698 10.0 252.078506 78.0 268.069611 22.0 283.093811 13.0 295.084503 116.0 310.108307 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326796 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:IA000234 5,6-DiHETE (delta mass: 46.0418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:09_AA_ester_V70_F2:scan:3871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326796 SCANS=5257 52.413502 27.0 59.013599 330.0 61.9897 32.0 69.034401 138.0 69.454399 33.0 71.013702 114.0 73.029297 49.0 99.044998 41.0 115.039902 999.0 118.045998 27.0 125.075897 29.0 129.901505 29.0 145.050507 271.0 162.725006 25.0 163.1492 132.0 168.828094 28.0 188.977402 29.0 189.164902 104.0 219.175507 186.0 273.222595 77.0 300.819214 38.0 317.212402 285.0 335.223511 167.0 352.249298 35.0 381.265198 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326797 PEPMASS=616.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 418.2575 Da; putative annotation: N/A; putative formula: C22H42O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326797 SCANS=5258 80.049103 11.0 81.033203 46.0 82.028297 293.0 84.0439 40.0 85.028099 40.0 92.049103 48.0 94.028397 95.0 95.012199 15.0 98.059601 20.0 107.036301 32.0 108.043999 794.0 109.028099 22.0 110.023499 23.0 110.0597 56.0 111.043602 15.0 112.038902 260.0 124.039101 70.0 126.054802 57.0 136.039093 999.0 154.0495 13.0 198.039902 266.0 417.214813 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326798 PEPMASS=801.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PG 32:1 (delta mass: 82.0057 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326798 SCANS=5259 78.959198 41.0 141.017395 10.0 152.996307 98.0 171.006897 34.0 253.218002 999.0 255.233704 409.0 391.226501 13.0 465.262695 14.0 483.274506 21.0 544.449585 10.0 562.460388 12.0 719.488525 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326799 PEPMASS=354.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 125.0121 Da; putative annotation: N/A; putative formula: C6H-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326799 SCANS=5260 78.957497 524.0 96.967903 999.0 96.985802 16.0 124.0056 426.0 126.001404 18.0 138.966995 11.0 138.978394 118.0 171.004807 40.0 210.999405 409.0 229.009995 964.0 230.014297 13.0 354.069702 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326800 PEPMASS=482.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.1612 Da; putative annotation: N/A; putative formula: C11H28N5O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_3NEG:scan:5055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326800 SCANS=5261 61.988602 254.0 71.014297 71.0 72.9935 71.0 73.0299 19.0 75.009102 12.0 83.014198 14.0 85.029999 365.0 87.009201 13.0 89.025002 23.0 91.6595 12.0 95.014397 141.0 97.0121 15.0 99.0093 23.0 101.024803 37.0 103.004303 15.0 109.012299 17.0 113.025101 999.0 115.004402 54.0 131.035797 78.0 133.015198 46.0 150.0392 88.0 152.028198 157.0 157.015198 54.0 173.475693 39.0 175.026001 302.0 193.036804 31.0 236.715698 11.0 262.048401 256.0 277.410309 11.0 482.071808 28.0 482.194 11.0 482.250214 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326801 PEPMASS=240.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-hydroxy-4-nitrobenzoate (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:3408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326801 SCANS=5262 68.997101 13.0 79.017998 16.0 81.034103 13.0 89.8433 11.0 95.0131 30.0 107.013 26.0 123.007599 19.0 134.894104 12.0 137.010803 53.0 151.003006 129.0 160.841599 62.0 166.026199 89.0 181.001297 18.0 181.897705 32.0 183.912704 26.0 196.003403 22.0 196.009399 17.0 196.024704 999.0 225.793503 19.0 239.798599 11.0 240.014893 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326802 PEPMASS=547.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 396.1282 Da; putative annotation: N/A; putative formula: C16H20N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_21_HILICneg:scan:12708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326802 SCANS=5263 59.014099 652.0 71.014198 336.0 73.618401 273.0 89.024399 655.0 101.024597 352.0 123.994698 382.0 151.061707 999.0 191.056 314.0 415.144989 879.0 547.182678 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326803 PEPMASS=532.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-4-Hydroxycinnamic acid sulfate (delta mass: 289.0621 Da; putative annotation: N/A; putative formula: C11H15NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_23:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326803 SCANS=5264 60.747799 12.0 60.7509 12.0 68.994598 29.0 79.9561 10.0 96.9589 47.0 112.984398 89.0 119.048897 72.0 163.039001 669.0 163.055099 14.0 164.042496 28.0 199.0056 13.0 242.996094 999.0 243.998993 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326804 PEPMASS=609.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 434.3273 Da; putative annotation: N/A; putative formula: C22H47N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_23:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326804 SCANS=5265 52.310799 15.0 59.012699 41.0 71.012802 77.0 72.991898 19.0 75.007599 76.0 85.028397 276.0 87.007401 24.0 89.022697 21.0 95.012802 93.0 99.007797 72.0 103.002502 82.0 113.0233 999.0 113.045998 18.0 114.026001 21.0 115.002296 27.0 117.017799 43.0 123.6325 16.0 124.006104 58.0 127.651199 14.0 129.018005 35.0 133.320404 15.0 166.626404 17.0 175.007294 26.0 175.023697 456.0 193.033493 32.0 200.139999 16.0 258.042603 20.0 266.47229 16.0 432.316803 32.0 433.331207 822.0 433.399506 19.0 434.335693 100.0 529.280396 28.0 565.216309 110.0 566.216614 40.0 580.204773 22.0 593.171509 22.0 595.1922 17.0 596.19397 29.0 597.207581 33.0 609.207825 47.0 609.36377 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326805 PEPMASS=981.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 654.232 Da; putative annotation: N/A; putative formula: C27H38N6O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326805 SCANS=5266 52.0811 10.0 58.010399 17.0 65.193802 11.0 66.100197 12.0 76.7771 11.0 79.259903 12.0 83.049599 196.0 84.660004 11.0 93.920998 13.0 94.951797 12.0 95.303001 11.0 109.029198 41.0 109.747398 16.0 110.382896 12.0 119.050003 16.0 121.029198 255.0 124.100197 11.0 145.029205 36.0 147.044998 95.0 161.060699 36.0 163.039703 76.0 164.042892 13.0 165.481903 12.0 168.988907 13.0 169.014206 16.0 177.055695 35.0 179.071106 114.0 192.610794 13.0 193.930801 19.0 205.050201 85.0 205.086807 852.0 206.090103 84.0 265.072113 65.0 327.123505 999.0 328.126892 151.0 343.006714 15.0 392.184814 14.0 393.610107 14.0 457.371887 18.0 609.468018 15.0 653.222717 20.0 800.37677 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326806 PEPMASS=989.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381046-01_C41H66O14_9,19-Cyclolanost-24-en-26-oic acid, 3-[(2-O-hexopyranosylpentopyranosyl)oxy]-12,15-dihydroxy-, (3beta,8xi,9beta,24E)- (delta mass: 208.0676 Da; putative annotation: N/A; putative formula: C18H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326806 SCANS=5267 89.022003 31.0 101.023102 34.0 113.022102 45.0 119.040199 28.0 131.0298 25.0 145.942505 23.0 146.957108 16.0 151.003403 17.0 161.045197 16.0 188.131302 12.0 221.160202 25.0 239.142502 13.0 333.133209 12.0 343.211792 19.0 367.576996 11.0 397.185699 18.0 410.722809 32.0 487.343292 44.0 541.362183 28.0 552.174927 14.0 601.368408 58.0 619.384399 183.0 619.51123 13.0 635.384705 19.0 636.370117 16.0 662.406616 11.0 763.415588 45.0 764.451111 29.0 779.43573 19.0 781.437683 999.0 781.742126 16.0 782.442505 197.0 783.463989 52.0 794.011292 13.0 823.450195 42.0 824.516418 16.0 905.377808 16.0 943.493713 26.0 945.503723 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326807 PEPMASS=460.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 231.0374 Da; putative annotation: N/A; putative formula: C8H9NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326807 SCANS=5268 78.956398 173.0 96.968201 80.0 138.978699 67.0 210.9991 327.0 212.004593 411.0 212.024399 71.0 229.010605 999.0 230.014099 878.0 362.067688 247.0 460.019012 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326808 PEPMASS=609.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 267.9337 Da; putative annotation: N/A; putative formula: C6H4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:13782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326808 SCANS=5269 52.948101 32.0 63.136799 31.0 78.769302 35.0 89.023003 85.0 92.2202 214.0 101.023201 52.0 109.797798 34.0 110.588402 46.0 113.023201 39.0 119.033897 65.0 121.457497 33.0 156.778107 34.0 179.054398 145.0 311.906006 37.0 341.105286 999.0 441.121185 80.0 457.520294 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326809 PEPMASS=494.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 282.1159 Da; putative annotation: N/A; putative formula: C20H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326809 SCANS=5270 72.902298 11.0 77.459099 10.0 79.955902 81.0 80.963699 70.0 116.927399 16.0 128.033401 33.0 129.603302 12.0 132.0439 19.0 148.781998 10.0 198.899796 18.0 204.028595 13.0 212.000397 999.0 213.004395 14.0 221.991302 15.0 259.127197 23.0 266.002686 20.0 281.108887 27.0 494.11911 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326810 PEPMASS=281.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Val (delta mass: 67.9903 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07282018-2:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326810 SCANS=5271 68.051598 21.0 68.763802 11.0 69.001602 11.0 72.081802 11.0 73.238197 11.0 78.952301 11.0 94.030602 11.0 95.046303 11.0 96.043999 11.0 96.193398 11.0 100.076698 11.0 101.077698 11.0 108.582199 11.0 113.080597 11.0 116.072403 32.0 120.147102 11.0 124.339203 11.0 136.511093 11.0 136.932007 11.0 139.0896 11.0 140.108704 21.0 141.102997 32.0 142.110901 11.0 145.100098 11.0 145.402893 11.0 147.969193 11.0 151.877304 11.0 152.112198 11.0 154.089493 11.0 155.086395 11.0 164.938797 11.0 167.119705 43.0 169.133194 188.0 170.135193 21.0 170.289902 11.0 170.796906 11.0 171.485794 11.0 172.780396 11.0 172.8862 11.0 174.152496 11.0 174.473099 11.0 175.866898 11.0 213.127899 999.0 214.130707 64.0 216.795395 21.0 218.267502 11.0 219.165207 11.0 219.426498 11.0 219.7612 11.0 281.111603 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326811 PEPMASS=531.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326811 SCANS=5272 119.963799 21.0 125.024696 26.0 147.072998 20.0 151.002594 39.0 173.5168 22.0 173.529099 52.0 173.546707 330.0 178.998001 23.0 239.000198 26.0 255.028702 31.0 271.023987 60.0 300.027008 912.0 301.034088 527.0 302.039398 36.0 330.321106 22.0 391.4505 25.0 463.087189 999.0 463.147003 15.0 464.089905 94.0 531.132629 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326812 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 112.0887 Da; putative annotation: N/A; putative formula: C7H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326812 SCANS=5273 57.0336 32.0 58.005001 10.0 59.012798 272.0 61.2836 15.0 69.0336 15.0 71.012802 111.0 71.049202 117.0 73.028397 56.0 83.049301 45.0 84.0205 18.0 85.028297 12.0 85.064697 22.0 87.043999 29.0 97.028503 36.0 97.065102 12.0 99.0439 28.0 99.080498 134.0 101.0597 72.0 109.064796 74.0 111.044197 12.0 111.071602 12.0 111.080498 400.0 113.059799 25.0 115.039001 838.0 125.060501 11.0 127.0755 118.0 129.055099 36.0 129.091293 73.0 139.076096 11.0 145.049805 94.0 147.117004 27.0 153.090897 22.0 155.071304 13.0 165.128006 50.0 173.119095 16.0 181.123001 12.0 183.102402 16.0 201.054504 13.0 209.118301 38.0 225.007095 13.0 227.092499 11.0 227.128494 50.0 245.046402 14.0 245.105804 24.0 245.139496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326813 PEPMASS=587.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (delta mass: 294.1445 Da; putative annotation: N/A; putative formula: C20H22S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326813 SCANS=5274 135.043793 12.0 135.086807 12.0 138.035095 11.0 142.882507 14.0 145.101395 15.0 149.093704 25.0 152.049393 11.0 161.098404 20.0 163.111404 25.0 173.1306 14.0 175.074097 25.0 189.124802 19.0 202.098801 11.0 212.151199 11.0 217.122803 154.0 249.150101 177.0 255.1689 11.0 261.107788 54.0 293.053894 19.0 293.139404 999.0 586.290894 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326814 PEPMASS=960.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 481.0907 Da; putative annotation: N/A; putative formula: C26H15N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_RC2_01_2979:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326814 SCANS=5275 151.003006 13.0 178.998505 22.0 242.019302 15.0 259.027588 22.0 270.014893 38.0 271.024597 119.0 272.028015 14.0 287.019196 76.0 288.026093 14.0 316.022797 999.0 317.028687 192.0 318.032288 17.0 479.083099 942.0 480.086487 145.0 481.090088 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326815 PEPMASS=625.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 313.1289 Da; putative annotation: N/A; putative formula: C22H19NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3032:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326815 SCANS=5276 135.045807 57.0 147.047394 44.0 148.052094 124.0 178.047195 182.0 190.042099 38.0 192.064194 38.0 246.044693 30.0 297.095398 109.0 312.126495 999.0 313.115112 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326816 PEPMASS=938.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one (delta mass: 637.1478 Da; putative annotation: N/A; putative formula: C29H27N5O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3234:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326816 SCANS=5277 83.015404 26.0 102.843498 14.0 105.036301 12.0 107.009804 13.0 108.445198 12.0 125.0242 76.0 137.024094 11.0 147.008606 19.0 149.021805 53.0 151.002899 227.0 162.999496 56.0 169.005905 15.0 183.047897 15.0 191.0 10.0 215.033096 14.0 217.367599 17.0 229.052795 34.0 257.047607 17.0 273.037201 16.0 283.029297 21.0 287.128815 14.0 300.002106 10.0 300.024506 17.0 301.036987 999.0 302.040588 53.0 303.827789 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326817 PEPMASS=627.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 316.1613 Da; putative annotation: N/A; putative formula: C26H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3234:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326817 SCANS=5278 83.053101 22.0 93.035103 52.0 94.038902 50.0 121.028198 158.0 123.032402 74.0 159.044098 21.0 188.101395 23.0 189.0961 156.0 190.101898 46.0 205.087402 152.0 206.087097 42.0 208.108795 24.0 311.128204 999.0 312.132507 195.0 313.132507 78.0 314.140106 45.0 315.160492 268.0 316.160004 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326818 PEPMASS=867.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 554.3458 Da; putative annotation: N/A; putative formula: C30H50O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3139:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326818 SCANS=5279 106.040398 77.0 121.026497 57.0 122.031998 54.0 154.022293 39.0 181.065399 27.0 191.107101 239.0 203.127808 215.0 207.099899 602.0 208.106094 59.0 219.098495 76.0 221.115997 60.0 268.101105 62.0 312.156586 14.0 313.146301 999.0 314.146515 232.0 315.148407 56.0 315.180603 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326819 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.1987 Da; putative annotation: N/A; putative formula: C19H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:7011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326819 SCANS=5280 55.026798 42.0 59.013401 79.0 71.013397 82.0 75.008698 110.0 85.029503 186.0 87.0084 44.0 92.060898 30.0 92.065903 44.0 95.013397 71.0 96.789497 21.0 99.008698 101.0 103.003197 79.0 103.898399 23.0 113.024498 999.0 115.095703 20.0 117.019096 76.0 129.018997 33.0 150.068497 25.0 156.729706 23.0 157.013794 37.0 175.024597 435.0 193.035004 74.0 215.017197 28.0 251.165604 126.0 318.183685 40.0 319.191711 607.0 319.229401 30.0 427.180786 250.0 433.219604 42.0 495.22229 929.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326820 PEPMASS=657.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 482.2067 Da; putative annotation: N/A; putative formula: C27H26N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326820 SCANS=5281 51.248699 16.0 59.013599 79.0 71.013702 76.0 72.992897 17.0 73.033699 15.0 75.008598 36.0 77.870697 16.0 85.029404 196.0 87.008598 69.0 89.024498 45.0 92.060997 27.0 95.013901 63.0 99.008698 52.0 101.024902 20.0 103.0037 72.0 113.024399 999.0 113.032402 28.0 115.003799 40.0 117.019302 46.0 127.050797 23.0 129.019394 48.0 145.061798 38.0 157.014099 48.0 175.024597 457.0 193.035706 67.0 198.268005 20.0 211.0401 604.0 211.134094 104.0 251.1418 36.0 269.150787 396.0 325.44931 20.0 356.688904 19.0 387.072693 265.0 387.164307 97.0 419.229004 20.0 433.223114 256.0 477.213104 269.0 657.277283 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326821 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.1835 Da; putative annotation: N/A; putative formula: C18H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326821 SCANS=5282 59.0135 67.0 71.013901 91.0 75.008598 74.0 84.3535 20.0 84.689598 17.0 85.029503 233.0 87.008797 22.0 92.064697 22.0 95.013802 57.0 99.008698 64.0 101.0242 21.0 102.993202 24.0 103.003799 71.0 112.975998 18.0 112.985397 26.0 113.016296 26.0 113.024399 999.0 117.019897 27.0 129.019196 45.0 136.053299 35.0 157.013901 27.0 169.123093 190.0 175.024796 412.0 193.036102 58.0 225.002396 19.0 237.111404 57.0 261.187408 28.0 305.1763 695.0 305.208496 34.0 345.156586 133.0 377.598206 21.0 413.135406 38.0 413.18161 87.0 413.22699 37.0 481.204193 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326822 PEPMASS=554.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 342.0948 Da; putative annotation: N/A; putative formula: C15H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326822 SCANS=5283 50.1022 11.0 53.052799 13.0 57.9856 13.0 58.775799 15.0 68.726196 13.0 70.755096 14.0 79.957199 54.0 80.964897 51.0 92.064697 34.0 200.591904 20.0 212.002304 999.0 212.023102 31.0 213.005203 38.0 213.998505 22.0 272.8591 16.0 377.020203 18.0 492.578003 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326823 PEPMASS=245.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 109.9978 Da; putative annotation: N/A; putative formula: CH-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326823 SCANS=5284 52.124401 15.0 59.0131 32.0 62.749001 16.0 63.234001 16.0 68.455399 16.0 71.013397 29.0 72.992699 82.0 75.008301 533.0 87.0084 60.0 89.024101 67.0 96.057503 18.0 103.747002 19.0 108.471001 18.0 135.029907 999.0 150.197998 17.0 161.024704 36.0 163.060303 35.0 171.236206 18.0 200.545395 20.0 245.025894 38.0 245.048798 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326824 PEPMASS=485.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326824 SCANS=5285 59.012798 155.0 71.012703 168.0 73.028503 13.0 83.012802 67.0 85.028503 23.0 87.007698 273.0 89.020203 12.0 89.0233 241.0 95.012703 20.0 97.028397 12.0 99.007698 11.0 101.0233 194.0 113.0233 263.0 115.039001 14.0 115.075401 789.0 119.033897 108.0 125.023201 20.0 129.018402 13.0 129.091003 333.0 131.034103 36.0 139.075394 73.0 141.018295 26.0 143.033997 102.0 149.044601 13.0 157.086105 96.0 159.028702 12.0 161.044601 163.0 179.055298 177.0 187.096802 23.0 205.106995 34.0 217.107697 43.0 259.118195 11.0 277.128815 26.0 323.097809 349.0 341.108093 999.0 439.181396 589.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326825 PEPMASS=751.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 410.1035 Da; putative annotation: N/A; putative formula: C19H22O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326825 SCANS=5286 53.364201 31.0 53.589199 35.0 59.012798 156.0 71.012901 97.0 75.2257 33.0 89.023399 202.0 101.0233 56.0 113.0233 64.0 115.386101 36.0 119.033997 141.0 136.162201 38.0 144.344193 35.0 172.913498 33.0 179.055801 220.0 184.876404 38.0 198.620407 34.0 243.035599 79.0 303.5047 137.0 328.7276 37.0 341.108185 999.0 363.091309 45.0 409.096313 467.0 441.338715 45.0 489.797913 35.0 609.635681 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326826 PEPMASS=733.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 542.105 Da; putative annotation: N/A; putative formula: C20H23N4O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:4164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326826 SCANS=5287 54.0425 40.0 57.033501 69.0 57.6856 48.0 58.8358 44.0 72.982597 39.0 85.028503 999.0 111.494797 40.0 119.049599 49.0 129.018494 110.0 141.016006 80.0 147.028793 244.0 151.000595 44.0 163.039597 55.0 177.790695 44.0 191.019104 932.0 209.029694 673.0 213.001297 309.0 223.607895 42.0 231.011902 440.0 249.360596 44.0 303.504211 224.0 308.571411 44.0 333.058289 69.0 355.066986 236.0 364.964508 47.0 377.048889 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326827 PEPMASS=741.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 550.2417 Da; putative annotation: N/A; putative formula: C28H38O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326827 SCANS=5288 57.033699 80.0 68.901703 72.0 85.028397 999.0 88.627602 98.0 90.552902 69.0 125.307999 70.0 129.018005 138.0 135.234604 76.0 147.029099 125.0 191.019104 675.0 209.029602 652.0 255.621094 69.0 284.637787 70.0 303.490387 116.0 303.510406 291.0 322.669098 76.0 355.067108 139.0 454.834595 75.0 659.320984 86.0 716.648376 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326828 PEPMASS=521.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.9908 Da; putative annotation: N/A; putative formula: C9H12O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326828 SCANS=5289 55.945301 55.0 59.012798 928.0 59.405399 51.0 60.558498 51.0 60.870701 48.0 61.645 55.0 66.670601 48.0 71.012802 517.0 72.430801 49.0 78.958298 47.0 88.1203 50.0 89.023399 855.0 90.071404 45.0 95.0131 51.0 97.916801 48.0 101.0233 332.0 101.9655 52.0 113.0233 417.0 117.337997 56.0 119.033897 490.0 134.509003 54.0 137.106506 49.0 139.832001 51.0 143.033798 70.0 147.313202 61.0 151.665207 66.0 161.044907 79.0 178.999405 53.0 179.055405 227.0 190.063202 77.0 205.086304 130.0 223.362198 55.0 293.542389 54.0 296.105713 55.0 300.027496 940.0 301.035095 702.0 302.954712 65.0 311.128815 69.0 325.091705 61.0 341.139404 324.0 463.053192 101.0 463.087402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326829 PEPMASS=981.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 476.0707 Da; putative annotation: N/A; putative formula: C13H24N4O9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:5169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326829 SCANS=5290 90.470398 10.0 151.002396 37.0 178.998093 25.0 255.028702 15.0 271.024689 24.0 300.027313 936.0 301.035004 509.0 303.499512 26.0 380.921112 10.0 463.088013 47.0 505.098511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326830 PEPMASS=581.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 240.0998 Da; putative annotation: N/A; putative formula: C12H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326830 SCANS=5291 134.035995 23.0 149.059692 12.0 151.111694 203.0 178.026398 19.0 193.049805 94.0 195.101807 135.0 221.059906 15.0 223.076096 13.0 237.055695 12.0 239.071106 57.0 249.055496 55.0 250.063599 16.0 266.058594 16.0 267.066315 560.0 281.081696 36.0 282.0896 247.0 297.11319 177.0 308.069305 13.0 311.056305 84.0 323.092285 20.0 326.07959 295.0 341.102997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326831 PEPMASS=685.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 442.1486 Da; putative annotation: N/A; putative formula: C31H23OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326831 SCANS=5292 99.007301 70.0 125.095901 14.0 141.029205 64.0 163.111603 24.0 181.122299 70.0 199.133194 46.0 207.101898 137.0 225.112701 343.0 243.123398 999.0 260.958893 12.0 319.109314 11.0 423.131409 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326832 PEPMASS=398.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 223.1293 Da; putative annotation: N/A; putative formula: C7H13N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326832 SCANS=5293 71.013298 110.0 72.016502 15.0 72.992599 82.0 73.028702 11.0 83.0131 11.0 85.0289 445.0 86.032303 134.0 87.008102 18.0 89.023697 33.0 95.013298 139.0 96.016602 61.0 99.008202 17.0 101.023598 24.0 103.002899 16.0 113.023697 999.0 114.0271 350.0 115.002998 62.0 116.006203 15.0 129.018494 14.0 131.033997 33.0 133.013504 82.0 134.016602 18.0 146.471893 11.0 157.013504 22.0 158.016602 11.0 175.023895 253.0 176.027206 110.0 177.127502 74.0 178.050095 13.0 178.130905 142.0 193.034393 55.0 194.037598 28.0 222.120193 29.0 398.151886 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326833 PEPMASS=149.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxybenzaldehyde - 40.0 eV (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326833 SCANS=5294 59.014801 54.0 65.038498 13.0 91.018204 41.0 92.026703 990.0 93.034103 99.0 106.027 22.0 107.008904 45.0 119.032097 47.0 120.019997 77.0 121.028702 999.0 131.032806 25.0 134.025299 119.0 149.044205 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326834 PEPMASS=861.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 398.0998 Da; putative annotation: N/A; putative formula: C16H23N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326834 SCANS=5295 151.003403 17.0 178.998001 10.0 271.025787 16.0 300.027588 379.0 301.035492 168.0 397.093201 157.0 463.088501 999.0 861.190186 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326835 PEPMASS=589.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347732-02!methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:3948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326835 SCANS=5296 112.9842 182.0 180.972 30.0 192.078293 16.0 215.107101 20.0 216.078796 91.0 217.086197 58.0 246.0168 29.0 248.960098 44.0 259.098114 19.0 268.000092 14.0 272.069305 18.0 275.093414 12.0 289.071899 999.0 311.053497 15.0 315.087585 201.0 316.947815 11.0 332.090393 433.0 337.07019 12.0 347.113708 681.0 354.07309 24.0 369.095795 111.0 375.195099 14.0 447.181091 77.0 521.218384 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326836 PEPMASS=585.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 308.2721 Da; putative annotation: N/A; putative formula: C20H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096825_n:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326836 SCANS=5297 58.906898 19.0 59.506401 14.0 62.017101 15.0 63.656101 17.0 66.312401 16.0 67.616402 17.0 70.028198 87.0 71.0485 60.0 76.621803 19.0 80.674599 17.0 87.054901 61.0 90.150002 20.0 121.1315 22.0 130.031799 209.0 134.983002 20.0 137.137207 19.0 146.080902 999.0 146.310303 21.0 147.058701 118.0 159.247299 22.0 174.955795 19.0 185.701706 19.0 217.118698 352.0 277.122314 848.0 307.264587 34.0 437.732391 22.0 568.099426 22.0 585.388672 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326837 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 416.1476 Da; putative annotation: N/A; putative formula: C25H25N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326837 SCANS=5298 59.012402 999.0 63.141899 114.0 70.401199 119.0 71.012398 703.0 85.027702 139.0 89.023399 626.0 94.118202 124.0 101.022797 205.0 109.930496 106.0 114.963898 125.0 124.334099 157.0 144.201004 186.0 149.044296 159.0 168.041794 289.0 175.096497 246.0 205.048599 169.0 275.079407 171.0 357.099487 245.0 369.098389 512.0 370.108185 202.0 385.131714 229.0 389.125488 231.0 400.116913 250.0 415.139893 387.0 433.25531 154.0 489.572601 153.0 535.178101 671.0 547.181213 706.0 565.194275 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326838 PEPMASS=746.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 567.5228 Da; putative annotation: N/A; putative formula: C35H69NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_LINE_NEG:scan:7400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326838 SCANS=5299 58.141998 58.0 59.013802 999.0 71.013901 523.0 85.029404 48.0 88.205704 59.0 89.024498 869.0 101.024399 496.0 102.956802 55.0 113.024399 338.0 117.944603 50.0 119.035103 500.0 134.895706 74.0 144.923904 102.0 152.996307 67.0 179.057297 110.0 180.895203 57.0 253.217102 421.0 253.253799 341.0 254.220901 244.0 267.195892 81.0 281.248108 209.0 282.254486 103.0 299.259399 175.0 354.301208 960.0 584.526184 207.0 746.577026 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326839 PEPMASS=627.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 316.0397 Da; putative annotation: N/A; putative formula: C8H16N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326839 SCANS=5300 52.390099 40.0 59.013199 88.0 59.688 40.0 71.013397 75.0 73.109596 43.0 83.049896 237.0 89.0242 89.0 92.236702 41.0 93.0345 46.0 104.425102 41.0 113.024399 44.0 121.029503 277.0 123.008904 56.0 125.024399 121.0 127.688004 41.0 128.301804 39.0 130.008896 40.0 135.029999 75.0 141.019501 45.0 145.029694 52.0 166.696899 47.0 168.0065 90.0 169.014206 792.0 189.091797 211.0 189.983902 58.0 194.481705 46.0 200.826294 39.0 203.071503 91.0 205.087006 445.0 211.024796 149.0 227.068802 245.0 241.034897 52.0 297.373901 44.0 298.894287 45.0 300.998291 48.0 301.05661 182.0 311.128815 999.0 312.132507 161.0 313.05661 43.0 327.123291 99.0 333.111206 717.0 334.114594 185.0 363.35611 44.0 375.977203 50.0 379.017792 40.0 401.096497 52.0 451.801697 44.0 458.385101 42.0 499.552307 44.0 609.83313 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326840 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 100.052 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326840 SCANS=5301 51.714298 29.0 55.0187 29.0 59.013901 999.0 71.013901 353.0 71.050102 107.0 72.992699 43.0 75.445396 32.0 78.959 91.0 79.4916 30.0 85.029503 71.0 89.024399 213.0 91.460602 59.0 92.5205 35.0 99.045097 190.0 101.0243 130.0 113.024597 65.0 117.055801 285.0 119.035202 144.0 182.488205 47.0 198.662994 42.0 246.869797 41.0 279.108002 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326841 PEPMASS=277.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 125.9643 Da; putative annotation: N/A; putative formula: C2N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326841 SCANS=5302 59.012901 162.0 70.900803 17.0 71.0131 171.0 71.570801 16.0 73.028603 41.0 81.613403 19.0 85.029198 29.0 89.023804 123.0 90.305496 19.0 93.914597 19.0 101.0242 29.0 114.878601 18.0 150.990601 23.0 151.048599 30.0 151.051498 20.0 151.061005 999.0 177.102402 24.0 196.661407 19.0 215.031296 38.0 251.657501 22.0 257.019012 62.0 263.257294 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326842 PEPMASS=490.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 341.1839 Da; putative annotation: N/A; putative formula: C17H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G10:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326842 SCANS=5303 51.6045 157.0 56.506802 183.0 59.0131 375.0 61.987801 200.0 71.013397 384.0 89.024101 999.0 91.915497 252.0 101.0242 372.0 113.024399 251.0 120.972298 242.0 131.035095 912.0 139.339706 218.0 149.045395 486.0 198.332703 235.0 239.764801 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326843 PEPMASS=497.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 348.122 Da; putative annotation: N/A; putative formula: C19H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G2:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326843 SCANS=5304 59.013199 543.0 62.238899 90.0 71.013298 620.0 75.733498 80.0 76.848 99.0 80.122299 84.0 80.492104 86.0 89.015503 99.0 89.024101 999.0 95.120003 85.0 101.023804 115.0 108.5457 104.0 110.096603 94.0 113.024696 115.0 125.024498 345.0 131.035294 135.0 149.045593 248.0 168.043198 242.0 169.085602 149.0 183.066406 221.0 233.067795 229.0 293.087891 320.0 308.685211 99.0 343.127106 99.0 404.336487 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326844 PEPMASS=733.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run140:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326844 SCANS=5305 83.013802 18.0 83.050102 25.0 85.029404 21.0 99.008698 237.0 109.029503 23.0 111.008797 97.0 111.045197 34.0 112.987999 290.0 115.0037 24.0 121.029503 229.0 123.045197 48.0 129.019394 118.0 137.024506 83.0 142.998703 43.0 145.014297 126.0 155.035095 86.0 173.009201 304.0 202.078796 35.0 205.0354 57.0 205.087006 19.0 311.040802 12.0 405.118988 61.0 421.113708 14.0 423.129486 32.0 527.15509 999.0 701.171021 100.0 733.276611 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326845 PEPMASS=754.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 575.5276 Da; putative annotation: N/A; putative formula: C37H69NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:9953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326845 SCANS=5306 59.009499 51.0 59.012501 999.0 71.012497 560.0 72.991798 43.0 83.012398 29.0 85.028198 110.0 89.023102 324.0 90.697998 26.0 95.012497 39.0 101.023201 311.0 101.029503 41.0 113.023003 125.0 119.0336 222.0 131.033798 49.0 143.033203 62.0 161.044296 39.0 179.054901 86.0 185.513794 29.0 253.253601 74.0 281.247986 36.0 299.259003 56.0 320.970306 29.0 324.293488 41.0 519.744019 32.0 574.521423 443.0 592.531006 172.0 754.585388 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326846 PEPMASS=735.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-Feruloylquinic acid (delta mass: 368.127 Da; putative annotation: N/A; putative formula: C22H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326846 SCANS=5307 117.0345 23.0 134.037399 299.0 149.062195 50.0 155.034805 37.0 173.044098 74.0 191.056107 80.0 193.050797 999.0 367.104889 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326847 PEPMASS=642.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 463.3061 Da; putative annotation: N/A; putative formula: C26H37N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326847 SCANS=5308 59.013199 999.0 59.210999 24.0 59.521599 28.0 60.180901 26.0 61.987499 229.0 68.994904 142.0 71.0131 536.0 83.050102 29.0 85.028801 106.0 87.008301 34.0 89.0242 926.0 89.264503 29.0 100.9608 29.0 101.0242 556.0 112.986 236.0 113.024498 331.0 115.0774 38.0 119.034897 376.0 125.097198 125.0 126.099899 37.0 131.035095 52.0 134.037994 29.0 143.035095 45.0 161.024994 43.0 161.046402 40.0 161.8461 30.0 163.010498 30.0 179.057404 214.0 187.098007 67.0 199.582108 35.0 225.223694 214.0 271.230713 72.0 302.541504 34.0 326.268097 650.0 426.325592 140.0 606.392029 853.0 642.36377 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326848 PEPMASS=421.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool6_20230523065023:scan:2192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326848 SCANS=5309 54.621498 17.0 55.017799 42.0 57.033401 54.0 58.0051 16.0 59.009399 34.0 59.012798 776.0 64.385803 14.0 69.033401 26.0 71.012802 999.0 72.992104 20.0 73.028397 316.0 81.0336 27.0 83.012703 146.0 85.028397 367.0 87.007599 45.0 89.0233 652.0 89.029198 17.0 95.012802 35.0 95.088799 16.0 97.028198 49.0 99.007599 140.0 101.015602 21.0 101.0233 814.0 101.029297 12.0 101.031097 14.0 111.007797 98.0 112.295998 16.0 113.015099 24.0 113.023399 396.0 119.034103 26.0 125.023201 91.0 126.967201 16.0 129.018494 25.0 131.033997 297.0 143.033905 58.0 146.936905 18.0 149.044601 90.0 159.0289 83.0 161.0448 295.0 177.857407 14.0 183.632706 19.0 225.003906 35.0 233.065994 32.0 256.256592 14.0 289.165985 162.0 421.208099 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326849 PEPMASS=602.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 293.9289 Da; putative annotation: N/A; putative formula: C10H-2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326849 SCANS=5310 87.009102 29.0 96.967697 11.0 119.038498 29.0 170.044296 73.0 176.9319 21.0 194.941193 24.0 194.951599 97.0 220.089005 23.0 292.92749 40.0 308.100189 999.0 406.075195 389.0 467.715698 33.0 504.047211 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326850 PEPMASS=797.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 618.2904 Da; putative annotation: N/A; putative formula: C30H42N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326850 SCANS=5311 54.054901 198.0 59.0131 999.0 71.0131 531.0 89.0242 864.0 92.5336 280.0 101.024101 276.0 104.939102 249.0 109.527702 236.0 113.024498 427.0 127.293503 246.0 128.047302 234.0 171.958893 249.0 179.056198 251.0 215.345093 290.0 239.524597 313.0 410.975586 247.0 453.344696 263.0 485.448486 272.0 553.58197 260.0 777.331116 963.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326851 PEPMASS=1114.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 757.5668 Da; putative annotation: N/A; putative formula: C50H71N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:4390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326851 SCANS=5312 74.622299 23.0 78.0355 24.0 78.678299 24.0 84.579002 20.0 89.752502 21.0 100.228897 23.0 179.108597 70.0 192.577896 25.0 219.524307 23.0 245.156097 80.0 271.138 29.0 289.145905 26.0 311.203308 90.0 313.218292 150.0 336.128906 22.0 339.1987 272.0 340.203705 32.0 357.208008 999.0 358.212708 99.0 359.217102 37.0 756.063599 29.0 826.758728 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326852 PEPMASS=713.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.4872 Da; putative annotation: N/A; putative formula: C32H62N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:6412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326852 SCANS=5313 59.014099 999.0 59.275799 22.0 60.017601 50.0 71.014198 484.0 72.017502 42.0 83.014801 18.0 85.029701 65.0 89.017601 31.0 89.024696 734.0 90.028198 70.0 95.014503 29.0 97.978302 15.0 101.024902 414.0 102.028702 48.0 112.0774 18.0 113.024902 266.0 113.034599 19.0 114.028801 24.0 119.0355 377.0 120.039001 32.0 131.036407 38.0 143.035599 24.0 149.046799 14.0 161.047806 21.0 179.057602 52.0 225.223602 139.0 226.226593 74.0 237.223007 28.0 238.227402 24.0 253.218597 38.0 254.221603 16.0 255.235001 44.0 256.237701 35.0 270.244598 17.0 271.229797 39.0 272.2323 32.0 277.218201 73.0 278.2211 59.0 278.251312 59.0 279.253693 53.0 296.262299 74.0 297.265015 57.0 307.247406 18.0 312.253815 18.0 532.476013 107.0 533.479004 476.0 550.486389 40.0 551.487915 278.0 713.39917 20.0 713.542297 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326853 PEPMASS=1163.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 806.5231 Da; putative annotation: N/A; putative formula: C51H70N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:5488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326853 SCANS=5314 179.108398 17.0 191.108597 51.0 192.115097 12.0 204.117493 13.0 311.202515 13.0 313.218414 155.0 339.197296 95.0 357.208405 999.0 358.212891 14.0 781.375427 28.0 782.375488 85.0 783.375977 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326854 PEPMASS=433.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 261.0226 Da; putative annotation: N/A; putative formula: C9H12NO4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326854 SCANS=5315 86.050797 16.0 94.388702 18.0 128.050995 999.0 172.027893 11.0 172.041 749.0 172.056107 33.0 196.005203 18.0 277.997498 63.0 352.472107 20.0 389.075012 52.0 433.064301 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326855 PEPMASS=748.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 569.4285 Da; putative annotation: N/A; putative formula: C32H59NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326855 SCANS=5316 54.4697 125.0 55.258202 104.0 59.012299 999.0 59.655602 129.0 60.810398 111.0 61.840401 122.0 71.012199 573.0 75.833504 117.0 89.023003 927.0 97.654602 126.0 101.022903 659.0 101.218498 120.0 108.381699 122.0 113.023102 260.0 119.033302 517.0 138.211807 144.0 179.055206 236.0 184.060303 222.0 320.765015 163.0 438.395813 176.0 471.666809 165.0 522.415588 279.0 637.50708 160.0 702.476624 587.0 746.118408 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326856 PEPMASS=985.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 810.4068 Da; putative annotation: N/A; putative formula: C40H63N2O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:6435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326856 SCANS=5317 71.012199 28.0 72.991501 136.0 74.134697 18.0 75.007202 111.0 85.028 325.0 87.007698 18.0 89.022598 21.0 95.012199 82.0 99.007103 21.0 103.002502 38.0 113.0149 27.0 113.023003 999.0 113.031303 22.0 115.003403 16.0 116.981499 47.0 158.992294 26.0 161.007507 45.0 175.023697 326.0 179.055298 16.0 193.035095 46.0 214.029297 19.0 487.34549 29.0 616.843079 19.0 825.424011 79.0 913.538025 22.0 965.200623 24.0 985.430298 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326857 PEPMASS=525.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 374.1575 Da; putative annotation: N/A; putative formula: C15H14N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326857 SCANS=5318 57.034599 168.0 59.013901 999.0 69.035004 29.0 71.014 488.0 73.029602 87.0 83.014397 28.0 85.029503 145.0 89.024597 344.0 91.459396 94.0 101.024597 230.0 108.022202 31.0 113.024803 147.0 119.035301 134.0 121.029297 70.0 121.066299 28.0 122.037399 88.0 123.081398 30.0 125.060799 61.0 133.050705 73.0 134.037201 33.0 135.045502 117.0 137.024796 32.0 138.032394 314.0 139.076706 256.0 143.0354 32.0 146.037903 240.0 151.061295 261.0 161.046799 55.0 161.061096 130.0 166.063599 66.0 167.071503 296.0 173.506699 31.0 175.061493 73.0 179.056396 127.0 179.070999 44.0 183.066498 920.0 183.102707 721.0 195.578796 34.0 197.1185 134.0 219.751801 28.0 225.113403 262.0 238.493896 29.0 255.123993 54.0 284.471313 29.0 295.104889 156.0 313.114197 580.0 327.124603 121.0 334.600708 32.0 345.118286 35.0 455.842407 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326858 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 360.178 Da; putative annotation: N/A; putative formula: C17H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326858 SCANS=5319 50.264999 76.0 53.458698 81.0 59.013901 999.0 68.995903 776.0 71.013901 510.0 73.029602 110.0 78.959198 121.0 85.029701 105.0 89.024498 623.0 91.457603 105.0 91.462402 326.0 97.948799 116.0 98.636398 101.0 101.024597 317.0 112.985802 234.0 116.331802 109.0 119.035103 282.0 119.116203 106.0 120.112999 101.0 125.024399 124.0 131.035004 314.0 132.9142 152.0 149.046204 153.0 161.046799 193.0 170.804398 119.0 179.280304 125.0 183.102997 469.0 191.0569 152.0 297.119598 284.0 331.179199 202.0 339.9375 128.0 399.71701 118.0 464.750092 133.0 475.296112 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326859 PEPMASS=896.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 418.2201 Da; putative annotation: N/A; putative formula: C18H22N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_12_NEG_fotoquimica_escuro_MB1_20min:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326859 SCANS=5320 112.982903 16.0 140.011093 39.0 196.036407 146.0 196.053207 14.0 214.044907 33.0 236.034698 62.0 264.010712 16.0 264.024414 16.0 281.220795 16.0 281.24469 999.0 417.233002 21.0 478.293304 293.0 500.25351 45.0 500.27951 23.0 500.298309 23.0 506.286011 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326860 PEPMASS=587.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 375.2537 Da; putative annotation: N/A; putative formula: C19H38NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3F:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326860 SCANS=5321 52.4725 16.0 54.122601 18.0 56.734001 16.0 59.3606 16.0 60.566601 16.0 62.0261 18.0 77.520599 17.0 79.957001 95.0 80.964798 91.0 82.255402 18.0 85.323799 16.0 88.183701 15.0 94.3703 17.0 94.694 17.0 124.621399 21.0 132.044907 53.0 148.6064 17.0 173.454407 69.0 173.464005 118.0 173.903 18.0 188.215698 17.0 189.631805 18.0 201.139603 19.0 210.182098 19.0 212.001907 999.0 212.014008 32.0 255.353394 18.0 260.779114 17.0 354.293793 18.0 394.464996 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326861 PEPMASS=615.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dUMP CollisionEnergy:102040 (delta mass: 308.0396 Da; putative annotation: N/A; putative formula: C12H20OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_D1-D12_NEG:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326861 SCANS=5322 52.920601 26.0 61.847698 24.0 78.958603 256.0 96.969597 118.0 111.019302 322.0 121.261803 26.0 125.603104 31.0 139.759399 32.0 146.436295 25.0 150.045197 28.0 173.522095 440.0 176.996201 154.0 195.005707 999.0 195.105896 26.0 196.0103 46.0 217.863098 28.0 232.952301 24.0 250.401001 26.0 307.032593 591.0 419.910309 27.0 512.010925 31.0 564.759521 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326862 PEPMASS=795.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 620.2853 Da; putative annotation: N/A; putative formula: C16H24N30O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326862 SCANS=5323 57.0336 44.0 59.013 75.0 71.0131 160.0 72.992401 138.0 73.028603 22.0 79.956703 11.0 85.028999 400.0 87.008202 21.0 89.023903 70.0 92.082298 38.0 95.013496 96.0 96.959801 28.0 101.0243 27.0 103.003304 30.0 113.024399 999.0 114.027802 57.0 115.003601 52.0 129.019501 21.0 131.035004 20.0 133.014099 92.0 133.065704 49.0 157.014801 20.0 175.024704 293.0 175.039902 10.0 193.035095 32.0 397.150391 547.0 398.153015 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326863 PEPMASS=378.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 203.0803 Da; putative annotation: N/A; putative formula: C9H17NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_62_EMR_04_62_JC_Hilic_neg-EMR_04_62_JC:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326863 SCANS=5324 43.018501 22.0 57.038101 55.0 59.015202 26.0 69.033699 79.0 73.027397 124.0 85.0298 133.0 87.007401 711.0 95.0131 71.0 95.0261 22.0 103.039398 175.0 113.023903 332.0 115.004997 149.0 116.050697 24.0 142.063599 13.0 154.949203 42.0 156.995407 70.0 157.015305 286.0 173.959198 29.0 175.026001 999.0 203.079697 151.0 204.085403 127.0 227.986893 50.0 255.138107 36.0 299.132812 221.0 342.137695 124.0 378.100006 292.0 378.1651 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326864 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_73RM_BESC-866-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run899:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326864 SCANS=5325 54.4524 14.0 57.472198 13.0 59.013199 196.0 59.792702 15.0 61.987598 85.0 64.202202 19.0 67.6474 17.0 71.013298 153.0 72.531403 15.0 72.992599 19.0 73.028999 19.0 75.008202 24.0 82.953796 35.0 85.029503 23.0 87.009003 18.0 89.0242 337.0 101.024498 173.0 110.489601 16.0 113.024498 67.0 117.019798 39.0 119.034599 40.0 130.844193 18.0 131.035004 167.0 149.045502 390.0 156.441803 18.0 191.055695 98.0 226.903397 20.0 301.070312 20.0 375.62851 21.0 447.223297 999.0 507.245209 52.0 507.3703 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326865 PEPMASS=730.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307257 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 342.1167 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326865 SCANS=5326 66.122101 27.0 66.122597 42.0 66.1231 49.0 66.123596 32.0 74.989601 37.0 74.990196 64.0 74.990799 84.0 74.991501 66.0 74.992104 38.0 79.9571 22.0 95.950897 42.0 95.951797 66.0 95.952599 66.0 95.953499 42.0 96.9571 64.0 96.958 206.0 96.9589 377.0 96.959801 531.0 96.960701 459.0 96.961601 279.0 96.962502 114.0 96.963402 30.0 135.968094 23.0 135.969604 39.0 135.9711 45.0 135.972595 32.0 146.0271 24.0 146.028702 24.0 195.029999 39.0 195.032501 55.0 195.035095 47.0 195.037704 28.0 259.009491 28.0 259.013489 33.0 259.017395 23.0 388.000305 21.0 388.007599 38.0 388.014801 124.0 388.022095 394.0 388.029297 716.0 388.036591 999.0 388.043793 851.0 388.051086 514.0 388.058289 202.0 388.065613 54.0 389.024292 30.0 389.031586 55.0 389.038788 79.0 389.046112 70.0 389.053406 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326866 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 70.0058 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326866 SCANS=5327 40.006199 15.0 41.002499 36.0 43.016399 89.0 44.863602 15.0 44.996399 165.0 45.508801 15.0 45.878399 15.0 53.037201 15.0 55.017399 121.0 55.329498 15.0 55.579601 15.0 57.032799 53.0 58.005901 71.0 58.208401 15.0 58.8503 15.0 59.011002 999.0 59.414398 15.0 59.5802 15.0 59.7854 15.0 61.039398 15.0 69.0327 71.0 70.009903 15.0 71.013 408.0 73.027397 120.0 75.0103 18.0 83.012703 71.0 84.0196 53.0 85.028702 191.0 85.998199 156.0 86.746597 15.0 87.004601 258.0 87.394402 15.0 88.759499 15.0 88.905197 15.0 89.0298 18.0 95.014801 36.0 97.029503 36.0 99.002502 36.0 101.022102 193.0 111.0037 15.0 113.023598 53.0 114.211502 15.0 120.941803 15.0 125.020302 15.0 127.036598 15.0 129.025894 15.0 131.040298 18.0 203.061203 15.0 206.136795 15.0 221.144196 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326867 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spirotetramat BYI08330-enol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326867 SCANS=5328 54.578201 20.0 57.741901 19.0 69.034203 26.0 73.529503 18.0 73.8806 19.0 77.134102 18.0 77.406502 18.0 77.998901 24.0 80.017197 22.0 112.338402 20.0 122.4198 21.0 133.695999 18.0 143.452103 23.0 145.065796 63.0 154.537903 19.0 160.732697 18.0 162.416107 20.0 189.000198 115.0 198.0923 40.0 207.118301 19.0 208.4216 63.0 214.087204 999.0 217.343002 22.0 218.486801 19.0 234.131699 17.0 240.1026 79.0 244.569397 17.0 246.165894 19.0 268.134186 419.0 300.160492 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326868 PEPMASS=460.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 183.0534 Da; putative annotation: N/A; putative formula: C8H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326868 SCANS=5329 70.030098 47.0 71.050598 38.0 87.056999 39.0 92.051399 45.0 99.045998 11.0 116.072701 21.0 130.033493 101.0 130.992905 63.0 136.039993 55.0 146.082001 845.0 147.059494 58.0 217.118805 226.0 264.093811 10.0 275.109985 15.0 277.122986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326869 PEPMASS=883.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 542.1419 Da; putative annotation: N/A; putative formula: C40H18N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:13703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326869 SCANS=5330 78.240501 23.0 89.0233 90.0 92.219002 45.0 101.023201 32.0 119.033699 58.0 119.5755 23.0 143.033493 36.0 143.1642 29.0 161.043701 44.0 177.241898 22.0 179.054504 179.0 255.405106 29.0 341.105499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326870 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0616 Da; putative annotation: N/A; putative formula: C9H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:2574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326870 SCANS=5331 53.292198 28.0 59.012001 28.0 61.9865 405.0 87.154099 27.0 107.048203 29.0 115.918602 28.0 119.048698 51.0 131.498795 33.0 134.035797 106.0 135.043701 999.0 147.043503 55.0 161.354599 29.0 165.054596 343.0 173.855301 30.0 224.777206 30.0 295.484009 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326871 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 18.0203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_149_H3_DN_Neg:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326871 SCANS=5332 83.102097 24.0 85.151901 14.0 87.109703 48.0 96.105797 34.0 99.056801 15.0 101.130203 13.0 115.051102 11.0 117.0373 170.0 125.068001 45.0 135.020096 340.0 136.084106 20.0 137.236893 21.0 140.969193 15.0 143.023193 29.0 150.362701 14.0 151.1875 32.0 152.154099 42.0 159.059799 123.0 161.036407 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326872 PEPMASS=368.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Trp (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:12:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326872 SCANS=5333 55.063999 42.0 63.5695 39.0 74.023697 45.0 113.071198 160.0 116.050102 63.0 127.087196 104.0 171.076996 666.0 203.081894 50.0 256.145508 110.0 300.135498 999.0 322.118011 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326873 PEPMASS=813.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 472.0838 Da; putative annotation: N/A; putative formula: C24H24O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326873 SCANS=5334 59.012402 41.0 66.050102 14.0 71.012604 87.0 89.023102 195.0 91.915703 14.0 97.028198 20.0 101.023102 100.0 108.598297 17.0 113.023201 38.0 119.033897 72.0 128.958405 989.0 161.044601 33.0 179.055099 134.0 195.3573 15.0 197.057098 16.0 230.244095 15.0 311.010193 20.0 341.108887 999.0 376.373993 19.0 387.1138 153.0 425.069885 178.0 670.489014 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326874 PEPMASS=367.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 205.0637 Da; putative annotation: N/A; putative formula: C13H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326874 SCANS=5335 105.435898 45.0 118.0261 24.0 133.627899 13.0 134.0457 775.0 144.043396 287.0 147.0327 146.0 160.040207 194.0 162.055298 999.0 188.032898 158.0 188.050003 45.0 206.043198 250.0 206.061295 47.0 367.215393 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326875 PEPMASS=424.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-4'-chlorobiphenyl (delta mass: 221.9282 Da; putative annotation: N/A; putative formula: C9H4O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE75:scan:4687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326875 SCANS=5336 60.563702 126.0 73.506798 102.0 84.085701 104.0 96.960098 116.0 102.737297 107.0 104.560501 112.0 116.849998 114.0 117.034599 154.0 121.029503 120.0 122.010597 117.0 132.406799 133.0 150.995499 258.0 158.303299 124.0 167.050201 445.0 180.381699 122.0 195.044998 275.0 203.026901 999.0 209.916901 225.0 209.926804 164.0 222.735992 121.0 231.021606 499.0 272.324402 124.0 379.255615 123.0 414.974091 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326876 PEPMASS=355.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 174.0293 Da; putative annotation: N/A; putative formula: C6H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RZM_BESC-847-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run646:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326876 SCANS=5337 83.013802 96.0 93.034599 103.0 119.050201 19.0 124.016602 101.0 138.032303 52.0 139.0401 32.0 150.032593 13.0 152.011597 159.0 165.019302 66.0 166.027206 513.0 173.501099 21.0 177.019501 20.0 178.027206 58.0 181.050705 716.0 189.055695 25.0 193.050598 94.0 202.078796 257.0 202.095901 52.0 202.100601 34.0 226.063599 26.0 254.058701 28.0 269.082214 11.0 287.092499 999.0 287.107697 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326877 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 116.048 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326877 SCANS=5338 55.019402 49.0 57.0014 28.0 57.036701 71.0 57.043098 75.0 59.016399 999.0 59.042801 14.0 59.0495 65.0 60.0182 55.0 71.014999 389.0 71.0289 16.0 73.035103 12.0 78.966202 17.0 83.014801 17.0 85.029503 168.0 85.0504 17.0 87.009201 18.0 87.044403 166.0 89.024498 230.0 89.064903 35.0 96.023399 18.0 97.007401 37.0 101.025398 127.0 110.989197 49.0 113.025497 135.0 114.036499 70.0 115.038101 126.0 119.036697 118.0 128.036896 223.0 133.050598 611.0 134.058594 83.0 144.061996 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326878 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1255 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RZM_BESC-388-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run406:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326878 SCANS=5339 50.117802 66.0 55.5872 63.0 59.0131 422.0 61.124802 80.0 61.987701 87.0 69.328102 78.0 71.013199 408.0 72.993103 87.0 79.718399 81.0 80.468697 82.0 89.024002 951.0 101.024399 296.0 113.024498 350.0 118.717499 86.0 119.035004 344.0 123.045197 141.0 129.3647 87.0 131.034103 85.0 156.5858 101.0 160.052994 314.0 161.045593 141.0 175.076004 126.0 179.056198 999.0 219.066605 622.0 244.008606 88.0 296.104614 102.0 311.129089 540.0 352.181396 90.0 355.118286 952.0 418.640991 120.0 435.693604 80.0 446.3078 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326879 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 388.1367 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G12:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326879 SCANS=5340 50.784 77.0 56.5028 57.0 59.013302 692.0 59.840801 66.0 71.013496 595.0 89.0242 999.0 101.024399 141.0 113.025002 197.0 116.929703 106.0 125.024399 412.0 125.741997 76.0 126.309998 76.0 131.035095 163.0 149.045898 259.0 166.218506 78.0 166.529999 72.0 168.042999 121.0 175.242599 83.0 180.199707 78.0 190.941299 86.0 194.508301 80.0 293.086609 95.0 477.388611 96.0 499.113403 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326880 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326880 SCANS=5341 59.009499 65.0 59.012501 999.0 60.329498 33.0 70.129601 30.0 70.133102 120.0 71.012497 510.0 72.991898 46.0 85.028099 96.0 89.023102 321.0 95.012398 41.0 96.371803 37.0 99.096703 34.0 101.023201 290.0 104.062302 38.0 113.023102 142.0 119.033203 151.0 119.041 35.0 174.629593 40.0 175.254395 41.0 194.862793 35.0 201.392807 36.0 237.087097 45.0 248.108307 35.0 281.087708 789.0 281.118713 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326881 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1938 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326881 SCANS=5342 53.937199 81.0 59.012402 757.0 62.836601 80.0 63.7043 112.0 69.3255 84.0 71.012398 817.0 73.027901 370.0 75.086502 93.0 78.957497 114.0 81.033203 104.0 85.028 360.0 87.007599 113.0 87.043503 170.0 89.023003 999.0 99.007401 223.0 99.043701 190.0 101.0233 632.0 113.022903 460.0 115.038803 141.0 119.033699 194.0 125.059502 139.0 131.033707 142.0 139.075699 123.0 143.106094 188.0 145.086197 207.0 149.044601 267.0 151.039597 106.0 161.044296 267.0 195.064896 133.0 209.080902 143.0 262.703613 102.0 371.205994 239.0 503.251099 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326882 PEPMASS=1135.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-en-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranoside, [rel-(4R,5R)]- (delta mass: 568.2167 Da; putative annotation: 2-Hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranoside; putative formula: C27H36O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326882 SCANS=5343 123.010201 18.0 125.024696 54.0 141.020599 15.0 151.004501 37.0 168.0065 31.0 169.014694 178.0 211.025894 64.0 241.036499 12.0 271.0466 106.0 313.058685 60.0 567.210571 999.0 568.215027 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326883 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 328.1162 Da; putative annotation: Aucubin; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F2:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326883 SCANS=5344 59.0135 15.0 71.013397 97.0 73.029099 19.0 83.013603 17.0 85.029602 18.0 87.008598 26.0 97.029503 15.0 101.024498 39.0 109.029999 17.0 111.008904 37.0 113.025002 53.0 121.030098 54.0 122.037697 36.0 123.009399 52.0 125.025101 16.0 127.004303 22.0 136.988693 22.0 137.024597 118.0 138.032196 98.0 139.003799 28.0 139.040695 35.0 150.032898 38.0 153.020004 48.0 153.055695 245.0 153.066498 17.0 154.028305 23.0 155.035507 24.0 161.046494 16.0 166.027802 28.0 166.999298 45.0 168.042892 288.0 168.056198 17.0 169.051193 41.0 181.014297 133.0 181.051498 54.0 182.022293 376.0 182.204102 16.0 183.030701 145.0 183.066193 999.0 196.037292 65.0 197.045593 817.0 211.061493 36.0 225.040207 22.0 251.055298 34.0 311.077087 18.0 326.065094 76.0 341.087799 399.0 341.127014 22.0 352.050812 17.0 525.161499 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326884 PEPMASS=373.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 176.0327 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_89NEG:scan:3728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326884 SCANS=5345 50.730598 25.0 56.463799 27.0 67.422203 23.0 71.014099 107.0 72.891998 25.0 72.993401 38.0 75.009003 80.0 77.3106 23.0 85.027397 35.0 85.030098 499.0 85.883499 24.0 87.009201 70.0 95.014503 220.0 99.009499 168.0 103.004303 37.0 113.025299 797.0 115.004601 43.0 117.020401 62.0 123.009499 116.0 129.020096 37.0 138.033295 110.0 141.055603 26.0 146.0327 26.0 146.962296 49.0 153.057007 45.0 166.999802 146.0 174.957703 62.0 175.026199 83.0 182.023605 999.0 197.047302 766.0 197.057297 55.0 262.366089 27.0 275.624603 27.0 304.916504 31.0 349.510712 25.0 373.081085 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326885 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326885 SCANS=5346 59.013401 80.0 59.380699 41.0 67.6418 48.0 70.284103 49.0 71.013702 69.0 72.992798 57.0 73.0298 58.0 82.608803 45.0 85.029503 221.0 89.024597 67.0 92.065903 63.0 95.013496 74.0 99.0093 60.0 103.003899 68.0 113.024597 999.0 140.398804 53.0 158.037399 704.0 166.358398 54.0 167.144501 114.0 169.065994 216.0 170.074203 104.0 173.061096 264.0 175.025406 318.0 175.076904 243.0 184.053101 79.0 185.0616 61.0 185.097198 200.0 193.036407 172.0 202.063995 198.0 206.243698 56.0 229.087204 128.0 229.144699 492.0 248.980804 71.0 334.652893 54.0 404.978088 66.0 405.173004 58.0 405.220398 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326886 PEPMASS=1276.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380367-01_C21H24O5_7-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-6-(2-phenylethyl)- (delta mass: 920.9937 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3214:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326886 SCANS=5347 135.042801 42.0 165.054703 16.0 198.102402 11.0 225.095596 24.0 226.100494 218.0 227.106506 15.0 241.122406 489.0 242.128998 40.0 244.108505 15.0 258.093597 25.0 269.087097 35.0 277.123413 12.0 278.12619 11.0 285.115295 13.0 286.115387 11.0 293.151611 28.0 311.160187 20.0 355.155792 999.0 356.157104 163.0 357.165894 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326887 PEPMASS=1512.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169108-02!3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 757.2098 Da; putative annotation: N/A; putative formula: C26H37N11O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G8_GG8_01_3238:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326887 SCANS=5348 151.0 42.0 151.324203 12.0 161.467606 11.0 169.015793 10.0 178.997299 11.0 199.019699 11.0 215.036499 12.0 255.031097 38.0 271.023987 104.0 299.022888 16.0 300.02829 999.0 300.595612 14.0 301.035004 330.0 302.04129 78.0 313.0466 12.0 343.050201 14.0 356.882385 11.0 755.203186 816.0 756.210205 320.0 757.211487 72.0 758.263916 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326888 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326888 SCANS=5349 57.033298 124.0 57.7556 22.0 59.0126 531.0 61.369801 21.0 62.750801 23.0 70.482903 24.0 70.486198 54.0 71.012604 273.0 71.057198 24.0 72.991898 174.0 73.028 59.0 75.007301 77.0 75.351898 22.0 83.012398 90.0 84.020401 36.0 85.028198 340.0 87.007599 110.0 89.023201 999.0 96.777901 28.0 99.007698 85.0 101.023102 51.0 106.9468 27.0 113.0233 170.0 129.017899 176.0 131.033798 38.0 153.828003 22.0 159.028793 38.0 191.055496 67.0 209.066101 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326889 PEPMASS=483.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:3177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326889 SCANS=5350 57.536598 11.0 59.013199 138.0 71.013397 115.0 81.034103 13.0 83.050003 76.0 85.028801 31.0 89.019302 15.0 89.0242 175.0 93.034401 15.0 96.959602 24.0 99.008499 17.0 101.0186 12.0 101.024498 117.0 109.029404 87.0 111.045097 124.0 113.024498 114.0 119.035202 83.0 121.029099 36.0 123.045197 290.0 125.0243 11.0 137.024506 62.0 143.034393 28.0 149.044403 13.0 153.655396 11.0 155.035202 173.0 161.045502 150.0 171.983902 52.0 179.055893 70.0 193.257004 10.0 202.966003 11.0 247.890106 11.0 285.096497 41.0 317.089386 55.0 323.063812 15.0 323.098297 225.0 341.109406 341.0 389.173492 10.0 403.194885 17.0 423.075012 16.0 423.130096 249.0 423.184387 25.0 447.150787 999.0 483.127411 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326890 PEPMASS=300.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Thr (delta mass: 111.0292 Da; putative annotation: N/A; putative formula: CHN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_3:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326890 SCANS=5351 74.023598 48.0 101.074303 232.0 127.053101 198.0 145.061493 999.0 189.087799 560.0 210.090805 54.0 300.111511 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326891 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 190.0846 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326891 SCANS=5352 55.881901 17.0 57.033798 30.0 59.012798 662.0 59.0163 22.0 71.012802 477.0 72.992104 22.0 73.028503 52.0 75.113899 17.0 83.012703 28.0 85.028503 93.0 87.007896 27.0 89.016998 32.0 89.023399 999.0 89.028 23.0 89.0298 38.0 93.4823 17.0 97.028503 38.0 99.007797 195.0 101.023399 218.0 110.071297 25.0 113.023399 211.0 119.034103 40.0 125.023201 53.0 130.086502 18.0 131.034195 140.0 143.034805 80.0 149.044601 115.0 154.061798 95.0 158.614197 17.0 161.044998 22.0 185.045303 49.0 189.077698 19.0 203.071198 23.0 205.098694 32.0 207.087402 215.0 217.098404 25.0 223.108704 60.0 223.156601 29.0 237.088196 74.0 241.012207 58.0 247.108994 47.0 267.101288 39.0 267.145996 215.0 293.124512 28.0 295.130493 49.0 328.35849 19.0 338.989899 20.0 339.072815 39.0 339.127686 423.0 339.169006 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326892 PEPMASS=226.909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 45.8372 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:9554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326892 SCANS=5353 59.012699 116.0 61.987301 84.0 68.519203 30.0 71.012802 33.0 89.023499 58.0 97.016197 54.0 101.023697 61.0 135.917694 36.0 150.227097 36.0 165.127899 46.0 165.916702 63.0 181.071198 999.0 182.079407 78.0 183.115707 37.0 183.138199 218.0 209.117905 79.0 226.142502 63.0 227.081604 63.0 227.127701 415.0 227.164795 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326893 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 246.074 Da; putative annotation: N/A; putative formula: C10H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326893 SCANS=5354 59.012798 841.0 61.085499 188.0 71.012703 614.0 73.028397 244.0 77.846001 178.0 83.013 194.0 87.007202 278.0 89.023598 999.0 101.023399 695.0 113.023102 874.0 119.034897 277.0 122.595703 196.0 125.470703 205.0 128.033997 989.0 128.621307 191.0 131.0345 488.0 149.044296 372.0 149.982498 196.0 179.054794 229.0 191.055405 595.0 212.055405 312.0 215.054703 200.0 221.066803 604.0 222.023193 415.0 241.123505 218.0 263.077698 296.0 323.1008 207.0 481.6987 199.0 485.546295 234.0 505.888611 252.0 553.587219 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326894 PEPMASS=683.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 372.1784 Da; putative annotation: N/A; putative formula: C18H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:11268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326894 SCANS=5355 51.700298 21.0 51.840801 22.0 52.7183 23.0 59.012901 38.0 61.048599 22.0 70.352501 25.0 73.028801 59.0 74.875801 28.0 83.049698 307.0 93.034203 53.0 101.024101 29.0 109.029404 53.0 112.985603 83.0 119.040497 26.0 121.029198 285.0 125.003403 28.0 157.664093 28.0 169.014603 46.0 179.754303 27.0 189.0923 110.0 205.0867 470.0 205.095001 34.0 206.090302 42.0 218.560806 39.0 233.119507 39.0 233.1306 34.0 309.113708 49.0 311.12851 999.0 312.1315 200.0 402.117188 35.0 415.830597 32.0 631.589172 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326895 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S4:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326895 SCANS=5356 59.010399 23.0 59.013699 31.0 71.009499 14.0 71.013901 34.0 73.029602 16.0 85.0298 13.0 89.024803 27.0 101.017502 11.0 101.024902 60.0 113.025002 19.0 131.035995 27.0 161.046799 21.0 249.134293 101.0 380.93811 13.0 381.17691 999.0 382.180389 84.0 427.182709 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326896 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-ster-Brachy-1-412_IR02_023:scan:4466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326896 SCANS=5357 56.930401 35.0 57.705601 34.0 59.013302 365.0 67.703003 36.0 71.013496 161.0 72.992798 60.0 75.008598 488.0 81.115097 37.0 87.008598 76.0 97.029503 49.0 99.008698 53.0 102.547798 37.0 111.0084 51.0 113.531502 37.0 129.019699 319.0 141.019608 59.0 159.029907 83.0 177.040298 277.0 201.040207 93.0 237.0616 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326897 PEPMASS=770.617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 591.5611 Da; putative annotation: N/A; putative formula: C39H69N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326897 SCANS=5358 59.014 545.0 71.014 264.0 78.959099 27.0 85.029701 31.0 86.061401 12.0 87.008904 12.0 89.024597 326.0 95.014099 12.0 101.024696 235.0 113.024803 129.0 119.035301 172.0 131.035202 13.0 141.017502 22.0 143.035507 28.0 161.045807 22.0 168.043503 25.0 179.056702 62.0 224.070496 18.0 237.223007 16.0 253.217697 17.0 255.233398 10.0 280.265106 47.0 281.24939 999.0 281.285706 84.0 295.264801 21.0 309.280914 19.0 327.291199 28.0 352.322601 20.0 506.326813 31.0 590.553284 253.0 608.564209 147.0 770.614075 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326898 PEPMASS=651.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.2072 Da; putative annotation: N/A; putative formula: C30H32O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326898 SCANS=5359 54.257198 86.0 56.234901 82.0 59.0131 677.0 68.368202 99.0 71.013298 487.0 72.674202 96.0 73.608597 86.0 76.344597 82.0 85.029297 151.0 85.993202 84.0 89.024002 763.0 101.024101 527.0 113.0242 271.0 113.279999 104.0 119.035103 304.0 127.333 98.0 142.166306 100.0 143.0345 131.0 179.056 267.0 287.246185 100.0 453.235687 119.0 455.020508 138.0 615.289917 999.0 651.261475 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326899 PEPMASS=309.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E4_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326899 SCANS=5360 50.9319 17.0 58.6544 20.0 70.226501 20.0 72.989502 21.0 73.028198 29.0 83.888603 19.0 93.033203 203.0 96.926598 22.0 99.1483 18.0 104.952499 59.0 105.018097 33.0 111.043701 107.0 112.984299 103.0 115.630501 23.0 131.311401 19.0 135.469696 20.0 137.023102 61.0 143.033707 39.0 155.033798 131.0 172.9366 22.0 173.044601 999.0 183.746796 20.0 195.0271 24.0 215.674103 20.0 221.806396 22.0 241.032806 568.0 255.003601 20.0 257.402893 26.0 262.349701 21.0 263.015106 33.0 268.501404 22.0 296.499115 24.0 309.173798 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326900 PEPMASS=521.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326900 SCANS=5361 59.012501 999.0 61.9869 88.0 69.359703 564.0 71.012497 820.0 73.028099 323.0 73.6567 70.0 85.027802 123.0 89.023102 528.0 93.033302 108.0 95.012604 106.0 96.7789 189.0 101.022903 466.0 108.020401 151.0 113.022903 336.0 119.033401 226.0 121.027496 80.0 125.022797 89.0 137.317902 80.0 143.033905 122.0 161.044403 185.0 179.055298 426.0 189.054596 421.0 202.2845 79.0 221.064896 223.0 243.122299 210.0 271.023804 78.0 341.137604 634.0 359.14801 114.0 365.2836 106.0 475.21701 332.0 521.143494 440.0 521.219177 818.0 521.329285 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326901 PEPMASS=563.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 384.1258 Da; putative annotation: N/A; putative formula: C19H20N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_2:scan:5851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326901 SCANS=5362 57.462898 26.0 57.466499 13.0 58.0051 15.0 59.012699 347.0 71.012703 361.0 71.017303 14.0 72.991997 16.0 73.028603 28.0 85.028 30.0 87.007599 197.0 87.013702 10.0 89.006699 17.0 89.0233 999.0 89.036598 16.0 90.026703 17.0 95.012398 13.0 97.028397 17.0 101.0233 599.0 102.026604 11.0 112.984703 14.0 113.0233 259.0 119.033897 296.0 125.023201 74.0 128.034103 12.0 129.2901 11.0 129.3004 12.0 131.033798 61.0 143.033798 202.0 149.044403 42.0 161.044495 187.0 179.055099 769.0 180.058395 20.0 193.070999 76.0 201.050903 15.0 202.054398 11.0 217.934494 11.0 221.065796 147.0 235.081604 18.0 263.077087 51.0 281.0867 31.0 323.097809 11.0 337.113403 240.0 338.116089 13.0 341.106903 35.0 517.17627 987.0 518.179993 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326902 PEPMASS=447.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.1809 Da; putative annotation: N/A; putative formula: C15H28O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326902 SCANS=5363 71.014099 40.0 72.993103 11.0 85.0299 360.0 86.033302 82.0 89.024696 14.0 95.014297 142.0 96.0177 41.0 96.960602 75.0 98.956398 46.0 98.964401 12.0 99.009003 24.0 101.024902 33.0 103.004097 17.0 113.025002 999.0 114.028397 265.0 115.004204 37.0 131.035706 70.0 132.039001 14.0 133.014801 33.0 148.775604 12.0 148.785507 11.0 148.803604 10.0 157.014801 23.0 174.957001 20.0 175.025894 333.0 176.029297 123.0 180.082504 10.0 181.085999 25.0 182.098602 298.0 183.102005 424.0 197.080994 11.0 223.096695 13.0 224.073196 30.0 225.076996 38.0 226.088303 12.0 227.092102 19.0 270.079102 390.0 271.082489 898.0 271.193298 26.0 311.170593 39.0 321.149414 21.0 401.107208 61.0 403.359314 13.0 447.116913 50.0 447.210602 471.0 447.350891 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326903 PEPMASS=1112.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385736-01_C42H64O16_ (delta mass: 289.1725 Da; putative annotation: N/A; putative formula: C15H23N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326903 SCANS=5364 85.0298 65.0 87.008904 22.0 89.024597 26.0 91.392502 12.0 96.429398 13.0 99.008797 31.0 99.205498 12.0 103.003899 28.0 113.024597 222.0 117.019501 12.0 117.045898 12.0 123.147598 11.0 127.195801 13.0 129.019608 13.0 131.034897 23.0 142.508194 12.0 156.572998 14.0 175.025208 74.0 193.035706 209.0 199.372696 13.0 216.049194 12.0 217.258606 22.0 217.270401 29.0 288.161987 14.0 289.057007 38.0 314.666107 13.0 333.046814 14.0 351.057587 630.0 352.060699 24.0 353.062592 18.0 388.153687 12.0 411.20929 12.0 555.285706 25.0 556.29187 19.0 600.476807 13.0 821.396729 35.0 822.404175 70.0 823.415283 999.0 824.41803 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326904 PEPMASS=819.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 492.2939 Da; putative annotation: N/A; putative formula: C24H44O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326904 SCANS=5365 57.132702 26.0 58.514 31.0 59.162399 25.0 60.475101 27.0 63.868698 27.0 65.415398 29.0 67.006699 28.0 70.087799 39.0 83.049896 174.0 91.912903 63.0 99.254501 34.0 111.0158 34.0 112.985603 64.0 116.2817 35.0 121.029503 236.0 123.9207 39.0 125.954903 30.0 135.045197 49.0 135.981705 38.0 147.045197 61.0 149.104202 35.0 163.398499 32.0 165.427399 37.0 179.071198 102.0 199.784195 33.0 205.087006 646.0 206.0905 79.0 213.1465 35.0 249.111298 48.0 261.126801 35.0 301.000702 36.0 319.578094 36.0 327.123596 999.0 328.127289 208.0 367.227997 33.0 403.523987 37.0 480.316803 42.0 523.31543 39.0 587.405823 38.0 640.678284 43.0 710.84259 42.0 725.702026 42.0 729.818909 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326905 PEPMASS=1148.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 821.3052 Da; putative annotation: N/A; putative formula: C46H47NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:7979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326905 SCANS=5366 70.183098 61.0 71.323097 64.0 83.049896 156.0 85.251198 65.0 91.914001 175.0 103.067299 73.0 115.252899 65.0 121.029404 154.0 122.220398 65.0 165.351105 77.0 205.0867 569.0 216.363907 76.0 327.123688 999.0 328.128204 337.0 428.542786 70.0 543.678284 74.0 552.821899 81.0 595.28717 71.0 747.529419 86.0 982.615601 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326906 PEPMASS=991.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (delta mass: 496.1894 Da; putative annotation: N/A; putative formula: C32H32OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8394:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326906 SCANS=5367 93.0326 14.0 107.050003 32.0 125.060097 62.0 137.023605 235.0 151.038696 10.0 151.075806 144.0 169.086502 88.0 179.033707 179.0 209.044098 39.0 213.076904 71.0 239.055893 138.0 281.065887 56.0 299.078094 12.0 357.119995 17.0 375.130005 27.0 451.162903 38.0 495.151215 999.0 496.153809 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326907 PEPMASS=504.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 195.9538 Da; putative annotation: N/A; putative formula: C2H4N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326907 SCANS=5368 87.010597 106.0 119.035004 32.0 170.0439 119.0 170.057602 14.0 176.933502 19.0 194.950195 20.0 220.078506 24.0 290.08551 37.0 307.140411 19.0 308.003693 13.0 308.070587 19.0 308.099091 999.0 406.069 29.0 406.086914 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326908 PEPMASS=405.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 176.0514 Da; putative annotation: N/A; putative formula: C7H14OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326908 SCANS=5369 78.961601 190.0 96.967598 418.0 102.933899 140.0 130.052704 196.0 138.980103 81.0 174.041107 422.0 175.0298 46.0 175.043304 207.0 210.996307 200.0 229.012604 377.0 230.016205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326909 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:11509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326909 SCANS=5370 121.065697 16.0 177.091904 30.0 191.107697 17.0 299.165192 999.0 300.168488 257.0 301.171204 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326910 PEPMASS=751.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Riboflavin (delta mass: 376.1387 Da; putative annotation: N/A; putative formula: C18H32S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_04:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326910 SCANS=5371 96.940201 13.0 184.088104 17.0 198.066803 29.0 212.082504 152.0 240.064896 38.0 241.072998 141.0 255.088806 999.0 375.131195 780.0 631.227722 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326911 PEPMASS=732.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 391.0951 Da; putative annotation: N/A; putative formula: C16H17N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326911 SCANS=5372 71.012703 18.0 89.023598 93.0 91.465797 12.0 96.959801 999.0 97.049698 12.0 97.195503 16.0 97.208801 15.0 98.955803 50.0 101.023399 16.0 113.023499 34.0 119.034401 73.0 161.045898 23.0 179.056595 128.0 239.410095 13.0 341.045502 13.0 341.109009 994.0 341.729492 13.0 342.112915 115.0 343.114105 22.0 387.115112 20.0 439.078003 405.0 440.078888 41.0 440.320312 14.0 441.076294 23.0 683.227295 179.0 684.230591 55.0 685.229187 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326912 PEPMASS=215.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 65.9614 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326912 SCANS=5373 59.012402 243.0 69.051003 23.0 69.054298 42.0 70.800697 15.0 71.012398 217.0 78.957497 213.0 89.022903 399.0 97.257103 16.0 101.023003 68.0 111.017799 20.0 113.023003 100.0 113.034302 275.0 114.018204 89.0 114.054604 73.0 119.033401 86.0 129.758804 18.0 131.035202 33.0 131.044907 999.0 131.094193 17.0 136.720703 15.0 140.010498 248.0 143.033493 18.0 152.994507 76.0 161.044907 31.0 179.055695 132.0 203.167404 17.0 214.048096 341.0 215.009094 703.0 215.031998 705.0 215.051407 34.0 215.104004 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326913 PEPMASS=473.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 132.0534 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326913 SCANS=5374 143.034302 13.0 145.060593 30.0 146.0448 18.0 147.064499 10.0 148.750595 11.0 161.044693 27.0 173.539703 69.0 179.054901 155.0 221.065598 34.0 281.087097 18.0 323.098114 24.0 328.110809 11.0 341.107605 999.0 342.111694 62.0 427.072388 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326914 PEPMASS=508.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 202.1034 Da; putative annotation: N/A; putative formula: C10H18O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:3227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326914 SCANS=5375 50.672699 36.0 58.028801 47.0 65.943604 40.0 74.023804 184.0 74.138702 44.0 86.023804 148.0 99.055801 103.0 101.0718 42.0 128.0345 666.0 136.072998 44.0 141.066406 43.0 143.045395 999.0 145.0616 57.0 146.045197 84.0 152.994598 60.0 153.066101 102.0 160.006897 333.0 167.045105 66.0 167.082306 77.0 177.0336 116.0 179.046005 210.0 185.056107 71.0 210.088394 235.0 218.849396 47.0 220.8582 105.0 254.078796 261.0 272.089111 302.0 288.068115 106.0 306.077087 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326915 PEPMASS=1056.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 550.1616 Da; putative annotation: N/A; putative formula: C37H28OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3045:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326915 SCANS=5376 71.014297 14.0 83.012604 18.0 84.0448 12.0 85.028603 287.0 95.0476 19.0 97.066803 104.0 100.1203 13.0 106.040298 13.0 112.234299 19.0 117.034897 23.0 121.030098 44.0 121.064796 46.0 123.042999 16.0 124.038696 25.0 133.958893 13.0 135.048004 18.0 143.037598 12.0 145.027893 79.0 146.030701 12.0 147.0457 50.0 151.074493 101.0 153.093399 12.0 154.084198 58.0 165.024307 13.0 177.054398 244.0 178.055496 12.0 179.057602 26.0 180.070007 32.0 189.017303 17.0 191.102707 19.0 195.062607 44.0 197.080399 999.0 198.084305 65.0 201.128799 14.0 210.1129 378.0 211.111496 21.0 221.042999 114.0 231.145599 21.0 250.142593 84.0 255.118698 54.0 277.14389 31.0 290.175903 371.0 291.175812 19.0 295.15451 505.0 337.092194 14.0 401.108093 18.0 488.264313 43.0 506.273193 379.0 507.28299 50.0 508.276215 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326916 PEPMASS=345.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Tyr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:11_b3t1_blank:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326916 SCANS=5377 52.2817 11.0 71.565903 13.0 113.071098 389.0 118.165199 12.0 119.049202 93.0 121.9795 12.0 163.038803 46.0 171.076904 114.0 180.065903 46.0 213.1241 15.0 233.129196 85.0 277.119598 999.0 299.101013 78.0 302.675201 16.0 330.236603 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326917 PEPMASS=317.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 127.0248 Da; putative annotation: N/A; putative formula: CHN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_K:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326917 SCANS=5378 58.0289 16.0 112.985497 158.0 118.065903 29.0 128.050507 109.0 131.037704 31.0 136.9095 17.0 144.045395 283.0 145.049393 14.0 146.061096 484.0 147.064194 20.0 172.040405 89.0 190.050995 999.0 191.054306 67.0 249.087997 206.0 250.091599 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326918 PEPMASS=497.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.2146 Da; putative annotation: N/A; putative formula: C19H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326918 SCANS=5379 55.250801 16.0 59.013199 25.0 71.013603 35.0 75.008499 16.0 85.029404 101.0 89.0243 11.0 95.013901 35.0 99.008698 35.0 103.0037 44.0 113.024399 486.0 117.018799 15.0 129.018906 14.0 157.014099 14.0 175.024704 251.0 187.006805 13.0 193.035294 163.0 321.207214 999.0 429.20929 11.0 497.239685 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326919 PEPMASS=561.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 382.111 Da; putative annotation: N/A; putative formula: C14H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326919 SCANS=5380 59.0135 317.0 65.1064 21.0 71.013702 304.0 72.993103 26.0 73.029297 81.0 81.034599 26.0 85.029297 49.0 87.008598 145.0 89.0187 39.0 89.0243 999.0 95.013802 26.0 97.029404 120.0 101.024399 567.0 103.039803 29.0 111.008598 72.0 113.024399 508.0 115.039497 22.0 115.341698 22.0 117.019402 47.0 119.034798 321.0 125.024399 80.0 127.0401 22.0 127.971901 27.0 131.034805 137.0 135.029907 79.0 141.019196 26.0 143.034897 377.0 145.050598 70.0 147.029999 32.0 149.0457 26.0 153.132599 20.0 161.045502 696.0 163.061203 205.0 171.029694 80.0 179.056 687.0 179.071594 43.0 189.040298 58.0 191.019699 202.0 191.056595 73.0 205.071701 856.0 207.050598 183.0 247.082199 190.0 307.104614 24.0 325.115112 96.0 367.124695 116.0 409.134705 193.0 437.132202 28.0 471.170197 33.0 497.401306 21.0 502.5513 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326920 PEPMASS=663.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 488.2534 Da; putative annotation: N/A; putative formula: C27H32N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326920 SCANS=5381 54.646702 24.0 55.9776 24.0 59.0135 62.0 61.589901 32.0 67.372101 27.0 71.052597 29.0 72.993202 48.0 73.700104 28.0 74.375198 29.0 75.008301 48.0 76.513802 27.0 82.925499 28.0 85.029404 126.0 89.024101 39.0 92.062698 32.0 95.013901 44.0 99.008598 64.0 103.003601 62.0 103.428001 33.0 113.024399 767.0 115.029999 27.0 127.051498 35.0 136.269806 33.0 145.061905 433.0 151.877701 32.0 175.024597 267.0 193.035294 285.0 223.097595 241.0 235.902298 34.0 263.104004 380.0 264.513 32.0 399.127014 344.0 399.166809 999.0 432.714508 34.0 438.071594 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326921 PEPMASS=467.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.1673 Da; putative annotation: N/A; putative formula: C17H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326921 SCANS=5382 56.3284 18.0 57.034199 38.0 59.0135 63.0 60.0667 19.0 60.1651 21.0 65.401901 20.0 71.013603 57.0 72.992897 25.0 75.008598 87.0 83.703102 21.0 85.029503 222.0 87.008301 25.0 92.064003 40.0 94.847702 20.0 95.013603 79.0 96.959702 29.0 99.008499 88.0 102.996902 19.0 103.003601 85.0 108.7966 24.0 113.024399 999.0 117.019302 50.0 122.037498 37.0 129.019806 46.0 138.421997 26.0 155.108093 25.0 157.014404 23.0 161.059601 22.0 175.024597 316.0 193.035904 28.0 202.276001 23.0 247.170303 72.0 291.160614 850.0 291.193695 39.0 431.192413 42.0 467.193604 49.0 467.267914 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326922 PEPMASS=469.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.146 Da; putative annotation: N/A; putative formula: C10H23N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326922 SCANS=5383 51.824799 21.0 51.959 23.0 53.7612 19.0 59.0135 88.0 61.915699 24.0 68.219803 23.0 70.066902 23.0 71.013802 59.0 71.235802 24.0 72.993103 58.0 73.029602 27.0 75.0084 27.0 85.029404 231.0 89.0243 50.0 90.034897 22.0 92.060097 35.0 92.064903 39.0 95.013901 71.0 98.143501 23.0 99.008698 47.0 101.025101 26.0 103.0037 90.0 108.3834 24.0 113.024399 999.0 115.815598 24.0 129.019897 28.0 131.035095 53.0 133.014603 30.0 163.076797 53.0 166.325195 24.0 175.024796 379.0 175.916107 24.0 193.035294 538.0 193.051498 37.0 198.595993 25.0 203.1082 30.0 231.139008 198.0 252.302002 28.0 275.128693 422.0 293.139801 97.0 451.167114 52.0 469.169189 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326923 PEPMASS=467.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 264.996 Da; putative annotation: N/A; putative formula: C11H8NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326923 SCANS=5384 58.7906 11.0 63.261501 14.0 86.796898 12.0 87.009399 14.0 96.960197 26.0 113.200699 11.0 138.161301 12.0 142.294998 12.0 153.115204 11.0 153.136795 11.0 201.070496 16.0 202.068497 12.0 202.078598 999.0 203.082108 163.0 242.090103 11.0 379.099792 21.0 405.123505 14.0 423.094086 29.0 423.130615 27.0 423.245605 11.0 449.075012 30.0 449.109314 18.0 455.226288 11.0 467.040588 19.0 467.083008 116.0 467.125397 165.0 467.155701 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326924 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 247.0692 Da; putative annotation: N/A; putative formula: C9H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:5303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326924 SCANS=5385 59.013302 48.0 71.013496 118.0 82.953903 93.0 84.008904 470.0 87.008598 32.0 89.024399 207.0 101.024498 82.0 113.024696 74.0 119.035202 41.0 131.0354 11.0 143.035706 19.0 152.235794 11.0 161.045898 48.0 164.072205 10.0 179.056198 189.0 179.071503 12.0 189.483505 11.0 212.398605 11.0 221.067001 49.0 251.077698 11.0 303.00589 12.0 323.099487 16.0 341.109192 408.0 503.162201 999.0 588.180115 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326925 PEPMASS=330.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 137.0832 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326925 SCANS=5386 57.034199 29.0 59.011002 34.0 59.013599 407.0 60.304199 16.0 63.5186 15.0 71.013802 302.0 72.992996 820.0 73.029297 125.0 75.008698 156.0 85.029503 318.0 85.953796 18.0 87.008499 66.0 89.0243 443.0 92.063004 21.0 95.013702 65.0 99.008698 51.0 100.003998 999.0 101.0243 292.0 103.0037 531.0 103.040001 50.0 113.016296 30.0 113.024399 984.0 115.003899 27.0 117.019203 46.0 120.012199 20.0 129.019608 98.0 131.034805 255.0 133.014496 214.0 134.037506 39.0 149.060593 526.0 157.014206 82.0 163.024399 56.0 175.024704 79.0 175.040497 74.0 193.0354 690.0 199.402603 22.0 250.051605 15.0 250.072006 903.0 328.329895 22.0 330.030212 179.0 330.119507 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326926 PEPMASS=355.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 180.0216 Da; putative annotation: N/A; putative formula: C4H10N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326926 SCANS=5387 57.804699 32.0 59.0135 69.0 62.048302 26.0 71.013496 104.0 73.631203 28.0 75.008598 124.0 84.045303 74.0 85.029404 280.0 87.008499 65.0 89.0242 67.0 92.063103 52.0 95.013702 128.0 97.0289 52.0 99.008598 111.0 103.003601 83.0 111.045799 33.0 113.024399 999.0 113.030502 17.0 113.0326 34.0 115.003403 35.0 117.019096 79.0 129.019196 79.0 129.693695 33.0 131.707001 31.0 135.045197 105.0 135.081207 35.0 137.024094 88.0 162.022903 776.0 175.024399 241.0 179.035004 450.0 179.071198 850.0 237.356201 33.0 275.063812 32.0 275.0914 160.0 332.813293 35.0 355.053192 146.0 355.104187 182.0 355.181305 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326927 PEPMASS=402.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 204.1362 Da; putative annotation: N/A; putative formula: C10H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326927 SCANS=5388 71.048698 12.0 80.049202 14.0 81.032997 76.0 82.028297 382.0 84.007301 12.0 84.044098 36.0 85.028099 41.0 85.580597 10.0 92.049103 43.0 94.028297 116.0 96.044502 10.0 98.0233 45.0 98.059799 17.0 107.036201 46.0 108.043999 898.0 109.027901 31.0 110.0233 23.0 110.059799 31.0 111.043297 13.0 112.038902 261.0 112.045998 20.0 124.039001 82.0 124.338501 11.0 126.054398 54.0 135.172104 11.0 136.039001 999.0 141.090698 18.0 143.811707 10.0 157.122299 35.0 194.184402 14.0 198.039993 134.0 203.034103 39.0 203.128296 203.0 234.890701 12.0 267.99881 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326928 PEPMASS=463.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326928 SCANS=5389 119.050301 11.0 124.016602 74.0 139.0401 28.0 152.011505 332.0 165.019394 36.0 166.0271 25.0 180.042892 37.0 188.047897 15.0 193.050705 17.0 202.078796 43.0 203.071396 23.0 253.050705 114.0 268.074188 90.0 283.097595 68.0 286.084686 35.0 301.108093 999.0 301.12381 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326929 PEPMASS=253.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:3782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326929 SCANS=5390 59.012199 16.0 65.037903 29.0 69.032898 11.0 71.0121 41.0 72.991402 11.0 81.0327 51.0 83.048599 11.0 99.043602 29.0 109.028 371.0 127.038597 524.0 143.0336 31.0 171.028702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326930 PEPMASS=403.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 210.0794 Da; putative annotation: N/A; putative formula: C13H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326930 SCANS=5391 113.0243 42.0 131.034897 46.0 131.470398 12.0 131.485001 14.0 163.0242 11.0 175.024399 72.0 193.024796 13.0 193.035004 999.0 371.097412 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326931 PEPMASS=347.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 173.965 Da; putative annotation: N/A; putative formula: CH2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326931 SCANS=5392 59.012299 30.0 61.9869 78.0 72.268501 28.0 73.028 130.0 83.048698 28.0 85.028 27.0 93.033096 327.0 94.979202 11.0 99.007301 72.0 99.043602 39.0 111.0438 247.0 119.015701 45.0 129.018097 27.0 137.0233 186.0 143.034103 49.0 154.946106 28.0 155.033905 155.0 172.956696 40.0 173.044693 999.0 174.047806 20.0 233.012604 22.0 329.201385 72.0 347.213806 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326932 PEPMASS=423.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neophellamuretin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_28:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326932 SCANS=5393 124.015297 32.0 125.096199 11.0 133.028397 20.0 133.065094 17.0 149.095306 12.0 151.075302 55.0 152.010101 21.0 165.018204 15.0 175.075302 12.0 177.018402 53.0 177.054306 59.0 177.090302 14.0 178.997406 18.0 193.086105 575.0 201.055298 40.0 203.034607 15.0 219.065903 98.0 220.073898 52.0 221.080994 18.0 233.082199 14.0 237.076096 11.0 242.0578 23.0 247.061005 51.0 267.137909 29.0 269.118896 36.0 283.133087 27.0 309.112213 14.0 311.128601 151.0 327.123596 764.0 337.107697 44.0 355.118591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326933 PEPMASS=461.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 286.215 Da; putative annotation: N/A; putative formula: C17H34O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326933 SCANS=5394 51.249901 42.0 55.017502 33.0 55.0611 15.0 57.033298 104.0 58.004902 21.0 59.012501 172.0 61.650398 19.0 71.012398 322.0 72.9916 114.0 73.028 27.0 75.007301 507.0 75.551102 19.0 85.023201 43.0 85.028 624.0 85.033203 34.0 87.007202 223.0 89.022903 31.0 95.012299 59.0 97.0644 109.0 99.007401 110.0 99.080101 44.0 108.439003 22.0 111.006798 23.0 111.080101 31.0 113.023003 561.0 115.002403 41.0 117.018204 35.0 127.075104 29.0 129.017899 22.0 137.059692 95.0 139.002701 30.0 143.069794 95.0 143.922897 18.0 155.070206 119.0 157.012802 56.0 157.086304 25.0 173.080994 194.0 187.096802 35.0 249.185593 65.0 267.196899 136.0 278.986908 22.0 285.207611 387.0 399.237396 41.0 452.458313 26.0 461.174591 44.0 461.239014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326934 PEPMASS=999.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 824.883 Da; putative annotation: N/A; putative formula: C57H112N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent6:scan:7006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326934 SCANS=5395 71.0121 57.0 72.991302 148.0 75.007004 142.0 85.027702 305.0 87.007004 27.0 89.022598 21.0 95.0121 94.0 99.007004 12.0 99.043404 13.0 101.022598 24.0 103.0019 59.0 113.022697 999.0 114.026001 44.0 115.001801 15.0 116.981201 108.0 127.0382 23.0 129.017593 19.0 131.033295 18.0 133.012604 25.0 157.012695 10.0 158.992203 11.0 171.028595 17.0 175.0233 339.0 176.026703 15.0 193.033997 143.0 233.029205 40.0 309.045288 18.0 439.319885 14.0 839.406677 42.0 840.406372 20.0 897.411377 24.0 898.416687 17.0 955.420227 36.0 956.419312 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326935 PEPMASS=204.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYROGALLOL (delta mass: 79.9524 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0062_MX746106_negBA_15-015:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326935 SCANS=5396 69.031403 11.0 79.015701 12.0 79.954697 62.0 95.009804 18.0 97.027702 18.0 107.009903 14.0 123.004097 24.0 123.040497 12.0 124.010002 18.0 125.020302 999.0 204.977402 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326936 PEPMASS=594.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val-Leu (delta mass: 264.1474 Da; putative annotation: N/A; putative formula: C14H20N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200428_neg_2:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326936 SCANS=5397 88.038803 20.0 96.0075 32.0 98.0233 12.0 113.033997 12.0 114.054298 10.0 115.001801 11.0 115.086098 26.0 116.070099 30.0 119.048599 11.0 126.054497 19.0 127.049896 41.0 127.086304 15.0 128.033798 87.0 130.0858 677.0 153.066101 10.0 154.060699 10.0 155.080902 58.0 164.070007 13.0 180.065598 12.0 184.071594 14.0 185.092499 11.0 185.164902 83.0 199.107895 46.0 200.139801 16.0 227.1026 11.0 229.155106 25.0 242.1866 127.0 263.140198 52.0 286.177002 429.0 300.191895 11.0 330.2034 999.0 576.236816 16.0 594.331299 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326937 PEPMASS=647.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 336.1052 Da; putative annotation: N/A; putative formula: C26H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326937 SCANS=5398 50.669201 25.0 55.220299 32.0 59.336102 29.0 60.593399 35.0 61.3176 28.0 64.246498 30.0 65.167801 32.0 65.378304 27.0 68.486603 30.0 71.765099 33.0 83.049698 277.0 85.029404 33.0 89.024002 42.0 93.034401 60.0 93.244003 31.0 94.433098 37.0 109.029602 86.0 111.044998 40.0 121.029404 263.0 125.0243 53.0 139.710403 33.0 149.199997 45.0 155.035599 48.0 156.517197 36.0 163.555893 34.0 169.014404 100.0 174.360397 36.0 179.023697 38.0 179.071793 91.0 179.603394 35.0 188.347702 44.0 189.092606 94.0 195.066406 37.0 205.086899 563.0 206.091293 40.0 292.522614 39.0 300.998505 58.0 303.159912 39.0 311.128906 999.0 312.133087 126.0 325.271515 46.0 327.124603 135.0 328.127411 44.0 396.417389 39.0 588.059875 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326938 PEPMASS=137.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 48.0009 Da; putative annotation: N/A; putative formula: C4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326938 SCANS=5399 58.005501 27.0 59.013302 999.0 65.039101 13.0 71.013397 225.0 72.992699 36.0 73.028999 16.0 89.0242 509.0 93.034401 591.0 99.008698 54.0 117.019402 185.0 135.029602 17.0 136.862793 72.0 137.024506 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326939 PEPMASS=930.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4R)-4-[[(2S,3aS,4S)-2-Butan-2-yl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 444.1824 Da; putative annotation: N/A; putative formula: C22H36O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326939 SCANS=5400 132.045197 35.0 145.040695 138.0 159.033203 12.0 159.055298 28.0 160.046295 23.0 171.056305 37.0 172.051102 25.0 184.039597 13.0 186.066696 82.0 188.082397 215.0 189.082397 11.0 198.065598 22.0 199.086899 25.0 213.054504 89.0 214.061798 97.0 224.074707 10.0 225.061295 17.0 225.136002 11.0 226.066605 28.0 227.070007 17.0 228.079193 49.0 230.0979 11.0 240.079697 26.0 242.093903 955.0 243.110794 61.0 253.136597 37.0 373.135315 16.0 486.216187 999.0 487.220215 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326940 PEPMASS=345.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Glu (delta mass: 97.978 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S2_W1:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326940 SCANS=5401 73.041 13.0 74.0242 22.0 102.056099 98.0 109.046799 12.0 110.058701 23.0 113.069901 12.0 115.087502 28.0 118.052101 118.0 128.035507 320.0 141.066406 42.0 146.044693 107.0 153.068695 14.0 154.049301 32.0 159.076797 138.0 180.079407 20.0 185.057297 148.0 197.053894 16.0 198.039902 21.0 203.065598 80.0 203.105194 35.0 229.084198 150.0 247.094406 999.0 309.119812 13.0 345.0979 111.0 345.146088 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326941 PEPMASS=241.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 74.0012 Da; putative annotation: N/A; putative formula: C3H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:3501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326941 SCANS=5402 89.025002 44.0 129.060394 22.0 140.052795 167.0 141.048294 16.0 153.024994 24.0 165.041199 97.0 167.059998 999.0 195.056 84.0 197.070999 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326942 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 332.1839 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:11091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326942 SCANS=5403 59.013199 354.0 70.978401 61.0 71.013298 354.0 75.557602 56.0 82.752502 61.0 85.029099 114.0 89.024101 999.0 90.027298 59.0 90.759598 58.0 91.912804 161.0 101.0242 334.0 112.985802 69.0 113.024597 284.0 119.035004 180.0 122.9851 71.0 125.0242 185.0 131.034897 730.0 141.202194 68.0 143.425507 68.0 143.578003 71.0 149.045593 283.0 157.014099 170.0 159.030304 85.0 161.045593 112.0 169.014297 332.0 179.056 139.0 191.055801 335.0 225.296204 66.0 230.928299 71.0 246.349899 70.0 254.003693 69.0 256.340698 68.0 275.020203 105.0 300.99881 485.0 303.182312 90.0 325.364105 80.0 391.031708 383.0 435.598511 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326943 PEPMASS=505.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326943 SCANS=5404 59.012402 331.0 65.835098 51.0 71.012299 39.0 89.022903 166.0 94.923599 19.0 101.023003 48.0 113.023201 39.0 119.033401 94.0 131.033493 17.0 143.033997 44.0 161.0448 66.0 177.0914 36.0 179.055695 269.0 242.175797 16.0 277.216095 18.0 279.232086 24.0 281.248108 119.0 341.108185 999.0 363.091095 107.0 423.109802 25.0 445.092712 20.0 445.370605 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326944 PEPMASS=923.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 744.1878 Da; putative annotation: N/A; putative formula: C32H36N6O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326944 SCANS=5405 52.6987 32.0 55.111401 34.0 59.012501 819.0 67.571198 34.0 70.801598 31.0 71.012497 668.0 72.935501 31.0 73.028099 118.0 73.998398 37.0 78.588699 34.0 84.020401 67.0 85.028099 79.0 87.007599 96.0 89.023102 999.0 91.869102 80.0 95.012802 38.0 97.028198 90.0 97.139198 34.0 101.023102 691.0 103.892403 38.0 113.023201 366.0 119.033897 517.0 120.283401 32.0 121.838699 34.0 125.023201 305.0 126.806602 39.0 131.0336 146.0 136.016098 49.0 143.034103 156.0 153.0159 56.0 159.029297 42.0 161.0448 260.0 161.058502 68.0 176.048401 48.0 179.055298 418.0 183.602707 44.0 189.055298 60.0 219.066406 144.0 221.065994 273.0 240.883301 41.0 243.049301 129.0 245.066696 50.0 323.097992 45.0 339.086487 55.0 369.098206 961.0 370.100189 88.0 683.363708 47.0 751.974426 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326945 PEPMASS=288.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 122.0215 Da; putative annotation: N/A; putative formula: C3H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326945 SCANS=5406 70.028099 20.0 71.0121 10.0 79.956001 10.0 81.020401 112.0 82.028198 39.0 82.064697 27.0 87.002403 15.0 87.007004 78.0 88.272598 11.0 94.028198 13.0 96.0438 13.0 97.028198 15.0 108.080299 11.0 109.015404 105.0 110.023399 31.0 116.070503 21.0 122.096199 48.0 123.031303 26.0 128.033798 16.0 129.054703 16.0 130.085999 29.0 138.091003 193.0 142.085999 13.0 147.0439 16.0 148.767899 13.0 156.101807 76.0 158.080704 14.0 164.070404 36.0 166.086197 999.0 168.102005 19.0 173.047302 11.0 180.1026 12.0 182.119293 10.0 184.096802 109.0 190.050095 15.0 198.1129 44.0 200.091507 65.0 210.076401 37.0 216.055099 18.0 216.142303 28.0 230.102402 12.0 242.102997 551.0 244.063202 17.0 244.097794 34.0 244.135498 15.0 288.112396 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326946 PEPMASS=932.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 311.0838 Da; putative annotation: N/A; putative formula: C15H21NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326946 SCANS=5407 95.015701 21.0 99.009598 19.0 103.003502 46.0 104.007004 17.0 113.024902 121.0 114.028503 14.0 131.034607 35.0 157.012497 14.0 175.025894 53.0 188.965195 31.0 193.035202 225.0 194.040802 30.0 201.055206 16.0 259.043915 14.0 263.043701 24.0 264.046295 17.0 269.046204 188.0 270.048401 48.0 271.050293 37.0 289.050293 26.0 307.066101 21.0 333.047089 23.0 333.880493 14.0 350.844299 13.0 350.945312 13.0 351.057098 999.0 351.246185 25.0 351.848602 17.0 352.059998 124.0 352.233398 19.0 353.062988 41.0 419.08139 15.0 429.029388 17.0 620.763123 15.0 620.893127 17.0 621.111694 932.0 621.171204 15.0 621.735474 13.0 621.916626 18.0 621.946289 14.0 622.053772 22.0 622.114014 336.0 622.859985 14.0 623.020325 19.0 623.11908 62.0 623.241577 13.0 624.041504 13.0 624.124207 31.0 625.118103 24.0 642.579529 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326947 PEPMASS=600.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 294.2194 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A5:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326947 SCANS=5408 58.029598 60.0 74.024696 153.0 78.959 31.0 82.0298 11.0 86.024696 63.0 87.056198 33.0 90.001801 11.0 97.040703 19.0 99.056396 114.0 101.0718 23.0 102.056 24.0 109.040398 24.0 112.040199 23.0 125.035599 12.0 127.0513 11.0 128.035294 372.0 135.056107 34.0 141.066803 30.0 143.046295 472.0 145.061798 25.0 146.046005 46.0 152.995804 45.0 153.067001 43.0 160.007401 125.0 166.098404 22.0 167.046295 39.0 167.082901 11.0 171.040604 10.0 177.033798 59.0 179.046204 110.0 181.061203 19.0 197.057098 10.0 210.088501 94.0 254.078201 148.0 272.088715 252.0 288.065704 96.0 306.076599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326948 PEPMASS=713.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl .beta.-D-glucopyranoside (delta mass: 357.1282 Da; putative annotation: N/A; putative formula: C23H20NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326948 SCANS=5409 122.0233 30.0 123.034401 27.0 133.014801 24.0 138.054993 195.0 148.039505 45.0 166.050598 108.0 179.0233 35.0 194.044601 999.0 356.098907 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326949 PEPMASS=715.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricanol (delta mass: 358.1847 Da; putative annotation: N/A; putative formula: C25H27P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8247:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326949 SCANS=5410 227.143005 75.0 283.131195 18.0 299.128204 60.0 327.122986 414.0 342.145996 212.0 357.17041 999.0 358.17511 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326950 PEPMASS=256.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G4_655:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326950 SCANS=5411 54.5802 24.0 59.012901 106.0 61.740898 25.0 71.013199 107.0 73.028702 28.0 74.024101 239.0 89.023903 108.0 101.0242 97.0 103.530701 24.0 107.982903 25.0 117.583504 26.0 133.9702 28.0 178.660202 29.0 181.055099 35.0 181.059204 17.0 181.071503 999.0 210.430496 32.0 256.236908 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326951 PEPMASS=775.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 464.0212 Da; putative annotation: N/A; putative formula: C24H16O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:11516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326951 SCANS=5412 53.387798 141.0 56.126499 171.0 61.1754 155.0 61.863499 156.0 62.7897 173.0 64.417198 167.0 72.116302 183.0 77.834503 173.0 77.872803 203.0 83.049896 254.0 121.029602 318.0 170.632507 169.0 189.091904 213.0 193.928802 193.0 205.087296 476.0 239.481995 187.0 289.554199 180.0 311.128113 999.0 312.132202 253.0 338.023987 197.0 357.098907 197.0 398.830902 196.0 426.350189 197.0 460.9263 199.0 517.116577 234.0 721.568176 222.0 738.348999 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326952 PEPMASS=373.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Benzoyloxy)benzoic acid (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326952 SCANS=5413 108.021698 49.0 121.029602 35.0 122.037399 56.0 134.037399 37.0 165.055695 35.0 167.050293 39.0 169.065903 63.0 180.058197 30.0 181.065903 49.0 183.045197 53.0 185.060806 106.0 195.045197 108.0 196.052994 102.0 197.060898 243.0 202.078796 120.0 208.053101 40.0 209.060806 68.0 211.0401 31.0 211.076401 45.0 212.048096 39.0 213.055801 404.0 215.035004 38.0 223.0401 101.0 224.048004 224.0 225.055801 580.0 230.058502 35.0 237.055801 73.0 239.035004 32.0 239.071503 92.0 240.042999 75.0 241.050705 999.0 252.042801 36.0 253.050705 774.0 255.066498 33.0 256.074188 248.0 260.069092 49.0 267.066406 53.0 268.074188 398.0 271.097687 884.0 281.045685 37.0 283.097687 595.0 296.069 34.0 297.040497 33.0 301.108307 424.0 312.063904 33.0 315.087585 115.0 327.087585 85.0 343.082611 192.0 355.082611 390.0 373.093201 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326953 PEPMASS=213.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 43.964 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_1ng_1_neg:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326953 SCANS=5414 98.9692 18.0 99.041801 14.0 141.072601 22.0 151.053207 57.0 169.0569 999.0 169.092499 35.0 185.046204 28.0 192.914902 25.0 192.932007 12.0 195.026505 20.0 195.062698 16.0 197.914505 45.0 212.914093 28.0 212.932602 36.0 212.951508 11.0 213.009903 17.0 213.030106 172.0 213.066299 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326954 PEPMASS=399.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of protirelin CollisionEnergy:102040 (delta mass: 37.974 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2F:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326954 SCANS=5415 67.029602 32.0 82.029297 17.0 93.045197 13.0 96.008598 11.0 108.056503 201.0 109.040199 23.0 113.071899 32.0 124.0401 64.0 127.051201 69.0 132.056396 262.0 135.056305 39.0 160.087402 25.0 167.045898 322.0 173.462494 45.0 179.0457 44.0 185.082794 11.0 186.066605 11.0 189.114502 35.0 203.093597 890.0 204.078293 31.0 204.096603 22.0 205.099701 12.0 219.088303 28.0 233.104294 47.0 247.083496 468.0 248.086395 13.0 249.087997 14.0 263.114807 177.0 301.070312 26.0 343.152008 86.0 361.162689 999.0 361.189514 15.0 363.168488 87.0 399.138 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326955 PEPMASS=269.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 59.0585 Da; putative annotation: N/A; putative formula: H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326955 SCANS=5416 166.056107 23.0 210.059601 999.0 211.075302 88.0 225.138 23.0 226.127808 10.0 251.087601 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326956 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 2.4071 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S044:scan:3827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326956 SCANS=5417 138.958099 23.0 180.986893 52.0 191.052994 214.0 221.064194 86.0 338.945587 53.0 341.073303 518.0 341.106903 999.0 342.078796 36.0 342.107513 107.0 384.150391 38.0 384.97879 228.0 385.089905 226.0 385.100403 76.0 387.000488 208.0 387.014099 95.0 387.069214 473.0 387.109711 697.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326957 PEPMASS=651.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 326.1841 Da; putative annotation: N/A; putative formula: C16H26N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092330:H3-2:scan:3627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326957 SCANS=5418 170.003601 17.0 183.011398 393.0 184.015305 29.0 197.027405 10.0 325.184296 999.0 326.1875 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326958 PEPMASS=1313.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 876.2992 Da; putative annotation: N/A; putative formula: C33H58N4O17P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_RA11_01_2973:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326958 SCANS=5419 85.029999 11.0 89.025803 27.0 101.0261 21.0 113.024399 38.0 119.0355 16.0 120.035698 11.0 161.045197 20.0 179.053207 19.0 217.052002 11.0 239.068604 13.0 257.082092 573.0 258.080902 22.0 259.110992 13.0 275.09259 176.0 437.148285 999.0 438.147705 149.0 439.149292 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326959 PEPMASS=684.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 505.3657 Da; putative annotation: N/A; putative formula: C32H47N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:3698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326959 SCANS=5420 59.0126 999.0 62.0103 98.0 71.012497 802.0 72.062897 89.0 73.028297 285.0 78.957802 411.0 79.9561 238.0 80.963997 352.0 85.0214 97.0 85.028198 225.0 89.023102 983.0 97.028099 150.0 100.038803 109.0 101.019699 126.0 101.023102 744.0 112.039299 160.0 113.023201 387.0 119.033798 134.0 125.095901 121.0 131.033798 95.0 136.038803 90.0 142.049896 122.0 147.589401 88.0 148.320099 89.0 149.057007 208.0 154.020706 83.0 154.049393 729.0 155.491806 109.0 161.044403 298.0 179.054794 240.0 187.058594 92.0 187.096893 112.0 214.316498 88.0 218.134293 134.0 225.110504 136.0 243.033493 88.0 294.130493 90.0 335.330109 183.0 336.252808 296.0 347.004486 86.0 350.234192 482.0 350.269287 222.0 364.251892 233.0 436.378113 218.0 473.281311 132.0 683.008118 94.0 684.48877 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326960 PEPMASS=181.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 43.9969 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_2_neg:scan:3541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326960 SCANS=5421 69.108597 13.0 83.2687 58.0 88.0494 39.0 89.302101 37.0 97.226898 51.0 98.071899 14.0 99.151199 84.0 103.287804 47.0 106.2509 18.0 108.110901 12.0 109.151398 41.0 110.100304 20.0 118.0541 30.0 119.114197 34.0 120.128998 18.0 121.014702 50.0 122.133904 39.0 123.085403 20.0 125.110298 12.0 128.257904 29.0 129.032593 18.0 129.959106 34.0 131.107803 27.0 134.046402 26.0 136.011398 60.0 137.065796 999.0 138.144699 134.0 139.236893 79.0 149.543793 12.0 150.998398 86.0 151.956696 17.0 152.983002 153.0 154.047302 19.0 161.010696 20.0 163.018799 514.0 164.090805 83.0 165.026398 67.0 166.027603 42.0 172.093201 27.0 179.917999 45.0 181.103302 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326961 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 82.1248 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project01_P1_A_6572f6e9-8d6a-4934-ac06-8d738f1eab52_L_019_NEG_09Dec16_Brandi-WCSH8002:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326961 SCANS=5422 99.056099 122.0 115.106102 149.0 119.021004 243.0 144.261993 55.0 173.099304 999.0 193.277298 235.0 194.980194 133.0 211.186996 569.0 237.065704 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326962 PEPMASS=334.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 155.0648 Da; putative annotation: N/A; putative formula: C5H9N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:3663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326962 SCANS=5423 52.2799 12.0 55.393398 14.0 59.013199 81.0 71.013397 94.0 89.024101 284.0 95.024498 17.0 96.214302 18.0 101.024399 70.0 105.051102 21.0 113.024399 63.0 119.034897 121.0 131.034805 17.0 143.0345 27.0 154.057602 999.0 161.046005 22.0 162.550201 16.0 177.033798 16.0 179.056396 136.0 223.452301 18.0 274.923798 17.0 302.549988 19.0 322.007904 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326963 PEPMASS=617.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326963 SCANS=5424 83.050201 53.0 109.029503 33.0 111.045197 52.0 121.029503 375.0 123.045197 67.0 137.024399 110.0 155.035004 123.0 202.078796 27.0 389.124115 10.0 405.119293 72.0 421.114502 12.0 527.155579 999.0 553.171814 10.0 571.216187 17.0 573.161621 16.0 617.296814 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326964 PEPMASS=317.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU044855 Gemfibrozil (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE75:scan:5048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326964 SCANS=5425 55.319302 45.0 57.631699 54.0 68.997902 63.0 70.126503 58.0 79.230598 73.0 84.990601 261.0 91.018799 244.0 92.026802 110.0 93.0345 999.0 95.013802 921.0 99.925797 155.0 104.214798 56.0 108.021599 703.0 112.985703 189.0 121.029602 160.0 123.0084 108.0 127.1129 106.0 136.016602 203.0 137.0242 89.0 137.594193 54.0 148.893204 52.0 157.498901 54.0 163.401398 56.0 204.495407 62.0 208.785797 65.0 211.994507 73.0 255.837006 58.0 286.504791 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326965 PEPMASS=569.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 304.0474 Da; putative annotation: N/A; putative formula: C11H9N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1D:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326965 SCANS=5426 55.190102 10.0 69.014603 13.0 72.029297 11.0 73.805099 10.0 92.050003 37.0 128.034805 29.0 135.056198 63.0 136.0401 273.0 163.567703 10.0 173.4599 77.0 177.103195 112.0 203.081894 24.0 221.092896 250.0 247.071899 77.0 265.082794 999.0 265.099792 18.0 303.058685 14.0 330.739105 11.0 428.536011 10.0 550.248413 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326966 PEPMASS=668.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 475.1125 Da; putative annotation: N/A; putative formula: C33H18NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326966 SCANS=5427 57.0336 53.0 59.010101 36.0 59.013 453.0 71.0131 390.0 72.9925 416.0 73.028801 160.0 75.008003 125.0 79.956703 33.0 85.028999 655.0 87.0084 185.0 89.023903 158.0 91.018501 44.0 92.050102 35.0 92.0858 125.0 95.013496 125.0 96.959702 50.0 99.008499 192.0 101.024002 93.0 103.003304 183.0 111.008797 40.0 113.024399 900.0 114.028099 32.0 115.003304 48.0 117.019096 37.0 120.045303 39.0 123.045097 316.0 129.019302 30.0 131.035202 58.0 139.039902 35.0 146.025101 37.0 147.0327 38.0 148.040405 112.0 150.056198 33.0 157.014801 32.0 160.040604 116.0 167.035004 737.0 168.038498 50.0 175.024902 160.0 193.035294 427.0 218.996704 97.0 261.007385 35.0 299.610413 31.0 324.072815 999.0 324.109589 33.0 325.075287 175.0 343.0672 627.0 344.070496 45.0 472.1586 35.0 668.185303 47.0 668.292419 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326967 PEPMASS=512.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 315.939 Da; putative annotation: N/A; putative formula: C8H12O3S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326967 SCANS=5428 56.540699 76.0 68.056099 66.0 70.216599 66.0 80.412903 80.0 83.944801 67.0 90.920097 68.0 92.050499 147.0 107.374702 69.0 109.369904 70.0 164.217499 74.0 175.349197 70.0 179.086395 287.0 180.082001 561.0 192.081802 716.0 194.097397 460.0 196.113098 999.0 210.591293 82.0 213.644104 71.0 243.691498 77.0 258.531586 80.0 330.144806 79.0 367.852386 92.0 373.47821 82.0 483.933289 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326968 PEPMASS=477.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 328.1517 Da; putative annotation: N/A; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326968 SCANS=5429 53.023102 59.0 54.2365 12.0 55.017601 33.0 57.033199 26.0 59.012501 426.0 67.427902 11.0 71.012497 412.0 72.991699 38.0 73.028198 138.0 73.888496 12.0 82.8396 13.0 83.012299 54.0 85.028099 126.0 87.0075 24.0 89.023102 169.0 95.012604 34.0 95.7714 13.0 97.027901 39.0 99.0075 107.0 101.023003 210.0 108.020302 17.0 109.028198 15.0 111.007301 23.0 113.023003 80.0 115.038597 23.0 116.170097 12.0 119.033501 30.0 121.3246 13.0 125.023201 28.0 131.032898 24.0 149.044098 52.0 161.044205 82.0 165.090805 29.0 179.055298 14.0 191.054199 27.0 199.746399 13.0 233.065704 38.0 293.087708 41.0 345.154999 636.0 467.733398 16.0 477.197388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326969 PEPMASS=299.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:11_b3t1_blank:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326969 SCANS=5430 62.2047 46.0 63.98 49.0 73.8937 50.0 74.023399 149.0 126.091103 51.0 143.117905 193.0 149.811203 49.0 169.097305 95.0 187.1082 999.0 231.134796 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326970 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 186.1256 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326970 SCANS=5431 50.187698 35.0 51.658298 37.0 57.0331 93.0 57.508499 46.0 59.012402 261.0 66.1959 40.0 71.012604 340.0 72.9916 181.0 75.007401 151.0 85.028 663.0 87.007301 126.0 89.023102 139.0 95.012398 148.0 99.007301 102.0 103.002197 65.0 113.023102 604.0 115.002502 68.0 117.017998 65.0 126.767998 53.0 135.355896 52.0 139.111603 142.0 175.023804 90.0 185.117493 999.0 192.533493 50.0 223.865402 50.0 249.565903 57.0 331.301392 63.0 361.150696 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326971 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 234.162 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:6373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326971 SCANS=5432 57.033199 239.0 59.012501 945.0 62.7654 140.0 71.012497 422.0 72.991898 907.0 73.028099 298.0 75.007301 400.0 82.662399 152.0 85.028198 989.0 89.023201 363.0 90.387299 150.0 91.806702 189.0 92.084503 134.0 95.012703 229.0 96.958603 197.0 99.007301 200.0 101.023003 177.0 103.002602 359.0 113.023201 999.0 121.301201 124.0 131.034103 204.0 186.943207 148.0 193.035004 430.0 221.569 139.0 228.335999 159.0 251.165695 940.0 369.174286 862.0 427.196686 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326972 PEPMASS=598.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 257.1032 Da; putative annotation: N/A; putative formula: C11H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326972 SCANS=5433 89.026398 19.0 143.037292 15.0 161.048599 22.0 171.009598 20.0 179.057098 72.0 238.089203 13.0 256.091888 162.0 256.13089 33.0 257.122711 15.0 341.110687 999.0 342.107788 57.0 495.120209 19.0 513.125671 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326973 PEPMASS=381.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 223.0807 Da; putative annotation: N/A; putative formula: C6H13N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326973 SCANS=5434 59.0196 61.0 85.030998 52.0 87.011299 58.0 95.016998 44.0 101.034401 34.0 115.053596 36.0 128.046707 26.0 130.066895 142.0 131.038101 26.0 132.046005 123.0 144.046005 27.0 158.059998 999.0 202.048798 129.0 202.063507 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326974 PEPMASS=443.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_504:scan:7621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326974 SCANS=5435 51.5989 27.0 55.687901 28.0 57.034 36.0 64.113197 29.0 161.024597 893.0 188.799698 37.0 250.063904 360.0 278.882812 28.0 297.151093 31.0 307.097687 999.0 328.092499 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326975 PEPMASS=620.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 422.2147 Da; putative annotation: N/A; putative formula: C17H30N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326975 SCANS=5436 71.012604 12.0 78.957603 17.0 81.032997 75.0 82.028297 345.0 82.952797 22.0 83.049004 12.0 84.044098 33.0 85.028099 44.0 87.776604 10.0 92.049301 34.0 94.028503 126.0 95.012604 13.0 98.005699 10.0 98.060097 10.0 107.036301 43.0 108.043999 850.0 109.028397 34.0 110.023903 26.0 110.060204 34.0 110.9841 15.0 111.044296 14.0 111.3162 11.0 112.039001 242.0 112.046799 15.0 114.054901 18.0 124.038803 71.0 126.054901 46.0 136.039001 999.0 154.050201 11.0 197.886002 13.0 198.039795 234.0 218.729706 12.0 224.138702 13.0 330.174713 18.0 339.30191 12.0 452.785309 11.0 481.179291 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326976 PEPMASS=562.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 383.3045 Da; putative annotation: N/A; putative formula: C23H45NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326976 SCANS=5437 58.215302 18.0 59.013802 837.0 59.016998 12.0 59.017799 18.0 62.484299 25.0 65.934799 17.0 71.013802 383.0 73.0289 16.0 83.013901 20.0 85.029503 23.0 89.017303 23.0 89.0243 589.0 89.031601 22.0 92.663803 16.0 99.008698 25.0 101.024399 321.0 113.024498 212.0 119.035004 289.0 131.034393 22.0 140.696594 17.0 143.034302 26.0 149.045898 27.0 152.995804 91.0 179.055496 27.0 253.216995 404.0 254.215805 18.0 267.269287 305.0 287.065887 23.0 295.264801 131.0 306.63681 21.0 324.291595 129.0 338.306396 999.0 338.350098 15.0 338.360687 22.0 382.295898 559.0 382.348907 11.0 382.3591 21.0 562.357788 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326977 PEPMASS=585.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 406.1471 Da; putative annotation: N/A; putative formula: C22H32O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326977 SCANS=5438 58.005402 14.0 59.013199 160.0 68.997803 15.0 69.034103 50.0 71.013397 190.0 72.992599 17.0 85.029297 15.0 87.008598 28.0 89.0242 413.0 95.0504 13.0 99.008499 15.0 101.024399 163.0 113.024399 130.0 119.035004 173.0 121.029503 42.0 127.040497 12.0 131.034897 25.0 141.576904 11.0 143.035004 55.0 149.045303 16.0 161.045395 62.0 171.217606 12.0 179.056198 270.0 191.034195 12.0 197.0811 30.0 223.061401 247.0 328.990295 11.0 359.135986 26.0 371.097595 14.0 403.124786 999.0 538.406128 10.0 585.19812 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326978 PEPMASS=527.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 104.0256 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RZM_BESC-845-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run667:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326978 SCANS=5439 62.164398 22.0 64.783401 21.0 81.034302 109.0 83.049896 533.0 83.850197 25.0 93.034401 87.0 109.029404 143.0 111.044601 36.0 121.029503 999.0 123.045097 259.0 137.024307 275.0 155.0354 241.0 216.855301 25.0 328.287201 33.0 405.120087 133.0 527.157227 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326979 PEPMASS=509.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 330.1687 Da; putative annotation: N/A; putative formula: C17H30O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098454_n:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326979 SCANS=5440 50.256699 197.0 52.206699 165.0 56.6325 145.0 59.012402 582.0 59.4021 187.0 62.296299 179.0 68.609901 192.0 70.233803 182.0 71.012299 482.0 72.749298 167.0 89.022903 733.0 101.022797 488.0 107.647797 176.0 113.022903 275.0 131.033707 341.0 158.286804 226.0 161.045303 380.0 174.941895 195.0 174.9543 999.0 304.916107 444.0 331.177612 984.0 359.11441 493.0 463.223206 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326980 PEPMASS=607.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.1692 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326980 SCANS=5441 57.141998 208.0 59.012901 860.0 71.0131 528.0 89.023499 967.0 101.023499 685.0 113.023003 253.0 119.034302 294.0 128.034302 365.0 161.044403 289.0 209.795593 239.0 223.029099 225.0 265.512604 280.0 306.200104 331.0 445.2435 999.0 446.716705 295.0 517.265381 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326981 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 174.0525 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326981 SCANS=5442 50.508999 15.0 51.668701 16.0 57.0345 26.0 57.164001 19.0 59.013901 738.0 60.993099 28.0 67.018997 103.0 69.034599 34.0 70.051804 15.0 71.013901 267.0 75.008698 24.0 78.9589 84.0 81.034401 31.0 83.013496 24.0 83.050003 39.0 83.363503 20.0 85.029701 128.0 87.008598 49.0 89.024399 135.0 91.457901 56.0 91.464203 44.0 93.034599 729.0 101.024696 96.0 108.021797 25.0 109.029503 47.0 111.009003 56.0 111.045197 61.0 113.024399 54.0 115.004204 24.0 119.034798 68.0 130.993195 30.0 133.014297 23.0 137.024307 67.0 155.035004 39.0 173.045502 620.0 174.982101 26.0 191.056198 88.0 196.894806 43.0 237.2267 21.0 254.948898 72.0 262.476288 28.0 290.010498 22.0 353.065186 39.0 353.109009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326982 PEPMASS=491.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.2002 Da; putative annotation: 13,14-Dihydro-15-ketoprostaglandin J2; putative formula: C20H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_18:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326982 SCANS=5443 57.0322 13.0 59.011299 36.0 59.015099 13.0 71.011101 47.0 71.0159 17.0 72.9907 12.0 75.005898 55.0 75.0112 13.0 78.795799 11.0 78.800797 18.0 78.956497 16.0 85.026497 152.0 85.033096 31.0 87.005798 18.0 89.021599 18.0 95.010696 56.0 99.0056 62.0 103.000702 44.0 112.982399 37.0 113.002602 10.0 113.0214 503.0 113.031197 44.0 113.035103 18.0 113.044899 10.0 114.0252 10.0 115.001198 10.0 117.016197 24.0 128.032196 71.0 129.016098 23.0 140.008896 19.0 157.011398 11.0 175.023804 210.0 193.031998 10.0 271.205688 11.0 315.107697 10.0 315.195709 999.0 316.198486 123.0 366.980591 10.0 447.242188 28.0 490.325012 19.0 491.270111 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326983 PEPMASS=402.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 227.0794 Da; putative annotation: N/A; putative formula: C10H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonpregnantSerum:scan:3874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326983 SCANS=5444 59.0135 94.0 71.013702 42.0 71.837898 19.0 75.008598 74.0 85.029404 175.0 86.315498 20.0 87.008698 39.0 89.024498 30.0 89.349701 23.0 92.191299 22.0 95.013901 89.0 97.602699 22.0 99.008904 101.0 103.0037 76.0 109.029602 201.0 113.016296 28.0 113.024399 999.0 117.019402 73.0 129.019104 30.0 139.582504 21.0 157.013901 42.0 172.890701 22.0 175.024704 365.0 183.065903 244.0 205.171295 23.0 223.062393 24.0 262.5849 21.0 359.098511 630.0 402.1073 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326984 PEPMASS=392.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.0353 Da; putative annotation: N/A; putative formula: C15H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326984 SCANS=5445 59.0135 86.0 68.0401 14.0 71.013603 26.0 72.907501 17.0 75.008698 77.0 78.316399 14.0 85.029404 191.0 87.008797 45.0 89.024696 19.0 92.430496 16.0 95.013901 74.0 96.433403 15.0 99.008797 93.0 103.0037 74.0 113.016296 39.0 113.024399 981.0 115.0037 31.0 117.019302 66.0 129.019394 68.0 144.005295 17.0 147.0327 52.0 148.040405 270.0 157.014603 24.0 175.024597 333.0 190.051498 38.0 243.0 53.0 306.062988 33.0 320.730408 16.0 324.041412 19.0 324.072693 834.0 324.111694 38.0 346.010406 24.0 346.020386 14.0 346.054413 999.0 374.722412 17.0 392.054993 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326985 PEPMASS=387.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.0459 Da; putative annotation: N/A; putative formula: C7H9N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326985 SCANS=5446 57.034401 18.0 59.013699 86.0 71.013702 82.0 72.992996 35.0 73.029503 13.0 75.008598 129.0 85.0242 10.0 85.029404 285.0 87.008598 47.0 89.024498 27.0 95.013802 80.0 99.008698 88.0 103.0037 87.0 111.008904 22.0 113.024399 999.0 115.003502 27.0 117.019302 41.0 129.019196 53.0 131.034897 14.0 133.014206 20.0 143.050095 129.0 157.014206 46.0 167.143707 28.0 175.024597 283.0 175.039993 12.0 189.055893 14.0 193.0354 117.0 211.040207 118.0 211.059601 16.0 211.133896 410.0 319.082397 226.0 369.151398 14.0 387.068207 47.0 387.161591 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326986 PEPMASS=430.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 255.1831 Da; putative annotation: N/A; putative formula: C14H25NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326986 SCANS=5447 50.206299 31.0 50.826199 34.0 59.013401 57.0 70.730202 35.0 71.013802 88.0 71.3237 43.0 72.992897 68.0 74.973701 33.0 84.966698 34.0 85.029297 197.0 87.008301 45.0 89.0243 65.0 95.013901 77.0 99.008698 61.0 103.003304 72.0 106.185699 35.0 113.024498 787.0 114.027397 42.0 130.087097 437.0 136.198196 44.0 145.338593 43.0 175.025208 141.0 181.195099 41.0 184.004395 50.0 193.035294 236.0 252.599594 48.0 254.149796 81.0 254.1763 999.0 430.212891 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326987 PEPMASS=593.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1909 Da; putative annotation: N/A; putative formula: C14H26N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326987 SCANS=5448 52.073299 30.0 59.0126 295.0 64.637001 28.0 67.645897 56.0 67.649803 164.0 71.012703 372.0 86.533997 30.0 89.0233 857.0 98.962898 34.0 101.023399 259.0 113.023499 275.0 119.034103 386.0 131.034195 49.0 143.034195 78.0 149.044998 47.0 161.044907 158.0 179.055603 999.0 326.641296 33.0 547.241028 301.0 593.254822 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326988 PEPMASS=295.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_5RF9237_NEG:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326988 SCANS=5449 50.525101 12.0 68.782402 23.0 102.033203 14.0 106.3153 10.0 115.189201 11.0 145.040207 33.0 207.091293 60.0 221.071594 203.0 248.059692 24.0 249.066803 719.0 251.082397 999.0 295.071686 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326989 PEPMASS=292.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 124.001 Da; putative annotation: N/A; putative formula: C2H4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326989 SCANS=5450 67.017799 11.0 71.015099 14.0 72.045502 11.0 74.025398 61.0 87.008598 84.0 94.029404 141.0 108.018997 10.0 109.013298 10.0 110.024902 52.0 111.008202 126.0 112.041496 11.0 118.052399 49.0 122.060501 24.0 123.045097 109.0 124.039398 81.0 124.075798 77.0 128.039597 11.0 132.037003 27.0 140.068298 16.0 150.056396 999.0 152.033295 16.0 156.028702 12.0 160.060806 25.0 168.029495 80.0 168.066299 151.0 176.054993 31.0 194.049698 30.0 200.054703 14.0 205.947693 38.0 212.057007 426.0 214.0383 24.0 256.042511 75.0 274.058685 61.0 292.065308 57.0 292.092285 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326990 PEPMASS=421.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326990 SCANS=5451 57.033798 16.0 59.013199 10.0 70.029198 14.0 71.049599 10.0 80.964798 27.0 87.056198 14.0 99.045097 30.0 130.033295 44.0 146.082306 269.0 147.059906 21.0 217.119202 83.0 277.122589 999.0 319.133911 19.0 421.165802 90.0 421.239105 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326991 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 226.0845 Da; putative annotation: N/A; putative formula: C11H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D1:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326991 SCANS=5452 50.959801 15.0 53.429798 13.0 55.382401 14.0 76.783501 15.0 90.301804 15.0 90.578201 14.0 91.707603 15.0 118.802299 15.0 121.029503 25.0 138.032806 25.0 153.055496 89.0 165.019394 214.0 166.998901 22.0 179.035202 47.0 180.042892 426.0 182.022202 246.0 194.059692 16.0 195.066299 999.0 197.045593 630.0 210.053406 167.0 218.735199 18.0 225.054703 24.0 225.076797 451.0 375.108398 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326992 PEPMASS=887.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 562.1601 Da; putative annotation: N/A; putative formula: C30H22N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326992 SCANS=5453 79.956802 10.0 183.012207 332.0 184.020203 29.0 197.027893 14.0 216.009903 93.0 325.184509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326993 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 88.0531 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326993 SCANS=5454 54.020901 12.0 54.240299 14.0 54.7257 11.0 55.592899 12.0 59.012798 427.0 62.2318 12.0 71.012802 87.0 73.028397 50.0 80.773102 15.0 83.012703 14.0 83.096603 13.0 85.028801 21.0 87.007698 327.0 89.023399 249.0 101.023399 333.0 113.023499 88.0 119.034302 70.0 125.023804 40.0 128.0345 45.0 131.033401 26.0 143.034103 184.0 149.044296 22.0 161.044403 117.0 179.055695 53.0 214.025299 14.0 221.067398 15.0 245.115997 12.0 323.053589 12.0 323.098511 999.0 341.109314 90.0 383.120392 29.0 416.256104 14.0 429.15979 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326994 PEPMASS=407.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 232.1463 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326994 SCANS=5455 57.033699 42.0 59.013 209.0 59.015701 16.0 61.987499 14.0 71.013199 112.0 72.9925 23.0 73.028801 18.0 75.008102 139.0 78.985497 42.0 85.028999 558.0 87.008301 63.0 89.0242 22.0 95.013496 204.0 99.008499 207.0 103.003403 82.0 111.008797 12.0 113.024399 999.0 114.027901 19.0 115.0037 36.0 117.019402 92.0 129.019608 60.0 132.058395 55.0 140.070999 11.0 157.015106 15.0 164.789597 10.0 175.024902 121.0 231.138901 533.0 232.143097 34.0 339.127106 11.0 367.965515 10.0 407.172211 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326995 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 138.0316 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326995 SCANS=5456 52.112301 11.0 56.748299 11.0 57.033798 79.0 57.049 12.0 59.013 122.0 65.323303 11.0 71.013199 64.0 73.028603 14.0 75.008202 28.0 75.884804 12.0 79.9571 18.0 81.033997 17.0 83.484497 13.0 85.029099 999.0 86.032303 28.0 89.024101 21.0 92.0504 107.0 93.034103 16.0 95.013603 65.0 96.959801 33.0 99.008598 17.0 103.003799 21.0 110.812103 11.0 111.008698 27.0 113.024498 404.0 114.027702 26.0 116.017998 32.0 124.007896 13.0 129.019699 76.0 136.040405 355.0 137.024399 210.0 137.044006 50.0 137.096695 21.0 147.030106 87.0 154.062302 135.0 173.185501 12.0 175.025604 59.0 185.024994 15.0 188.986099 31.0 191.020706 60.0 212.104095 16.0 223.028702 16.0 225.024796 14.0 245.103699 18.0 266.007111 27.0 267.016388 16.0 269.066315 58.0 271.471405 14.0 274.375397 14.0 312.116913 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326996 PEPMASS=1293.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 952.4349 Da; putative annotation: N/A; putative formula: C37H64N10O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8483:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326996 SCANS=5457 85.024696 10.0 89.0243 103.0 91.112297 14.0 97.026299 11.0 99.0084 13.0 99.2649 10.0 101.024597 128.0 101.060501 50.0 113.025002 125.0 119.0354 153.0 125.027702 20.0 131.0327 26.0 143.035507 47.0 143.071594 31.0 147.039398 10.0 149.051605 26.0 161.044998 378.0 173.084198 20.0 179.055603 999.0 180.056503 31.0 185.084793 15.0 191.093307 33.0 203.097 18.0 221.067902 279.0 222.0755 12.0 245.002106 14.0 245.108002 11.0 247.0849 19.0 251.079498 33.0 263.076691 23.0 263.11499 321.0 264.113312 14.0 281.09079 25.0 305.122894 73.0 313.019714 13.0 323.101715 128.0 324.101196 12.0 335.133698 26.0 341.110687 203.0 342.107697 21.0 365.1474 33.0 366.154388 12.0 421.156403 12.0 425.168488 214.0 426.167908 11.0 427.174011 11.0 545.13739 11.0 623.252625 91.0 624.266296 11.0 669.268677 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326997 PEPMASS=221.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Ala (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326997 SCANS=5458 63.9618 18.0 63.962002 27.0 63.962299 24.0 66.033997 18.0 66.034302 32.0 66.034599 45.0 66.034798 38.0 66.035103 23.0 72.044998 15.0 72.045303 16.0 88.038803 22.0 88.0392 70.0 88.039597 222.0 88.040001 400.0 88.040398 552.0 88.040703 465.0 88.0411 279.0 88.041496 107.0 88.041901 26.0 113.070602 34.0 113.071198 70.0 113.0718 108.0 113.072304 108.0 113.072899 70.0 113.073502 33.0 139.086197 17.0 139.087006 30.0 139.087799 38.0 139.088501 28.0 139.089294 16.0 141.101303 27.0 141.102097 58.0 141.102905 91.0 141.103699 94.0 141.104507 62.0 141.105301 31.0 185.086899 22.0 185.087997 31.0 185.089203 95.0 185.090393 328.0 185.091599 657.0 185.092804 999.0 185.093994 967.0 185.0952 614.0 185.096405 286.0 185.097595 79.0 185.098801 26.0 185.100006 22.0 185.101196 14.0 185.102295 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326998 PEPMASS=235.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Met (delta mass: 30.0148 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326998 SCANS=5459 60.974602 161.0 60.9748 275.0 60.974998 333.0 60.975201 243.0 60.975498 135.0 73.040199 125.0 73.040497 169.0 73.040802 135.0 99.055496 184.0 99.055901 320.0 99.056396 419.0 99.0569 329.0 99.057297 194.0 113.070602 148.0 113.071198 304.0 113.0718 469.0 113.072403 462.0 113.072899 295.0 113.073502 140.0 148.041595 168.0 148.042496 383.0 148.043304 615.0 148.044205 647.0 148.044998 428.0 148.045898 216.0 157.059601 238.0 157.060501 534.0 157.061401 855.0 157.062393 912.0 157.063293 612.0 157.064194 314.0 157.065201 93.0 161.0737 97.0 161.074707 167.0 161.075699 212.0 161.076599 160.0 161.077606 88.0 205.061096 111.0 205.0625 381.0 205.063904 704.0 205.065308 999.0 205.066696 878.0 205.0681 541.0 205.069504 232.0 235.071701 102.0 235.073502 226.0 235.075195 358.0 235.076904 374.0 235.078598 246.0 235.080307 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017326999 PEPMASS=146.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 57.9406 Da; putative annotation: N/A; putative formula: C17H24N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_AB8_0_TP4_1_R1:scan:5029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017326999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017326999 SCANS=5460 57.033501 209.0 58.005001 68.0 59.009701 57.0 59.012901 999.0 61.987301 916.0 62.526798 51.0 68.994499 59.0 71.012901 335.0 72.991898 182.0 75.007797 476.0 80.099197 50.0 81.2099 59.0 83.012497 164.0 85.028397 173.0 87.007599 88.0 89.0233 180.0 101.023201 185.0 102.947601 69.0 111.007401 158.0 129.018402 331.0 146.986603 291.0 147.004501 51.0 147.029007 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327000 PEPMASS=273.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 86.0728 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:3443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327000 SCANS=5461 58.029301 83.0 68.904404 22.0 101.071899 29.0 109.040901 31.0 116.928398 39.0 124.199997 22.0 125.063103 30.0 125.072304 345.0 127.0513 423.0 128.034897 76.0 143.046204 45.0 143.082794 112.0 144.048996 24.0 145.040405 46.0 145.049393 59.0 145.061707 999.0 169.061798 223.0 187.072205 568.0 196.371597 26.0 198.032104 58.0 199.035202 68.0 200.029297 45.0 272.882385 22.0 273.145294 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327001 PEPMASS=280.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 101.0471 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:4025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327001 SCANS=5462 58.837502 171.0 59.008999 999.0 60.012901 171.0 61.986401 400.0 71.011101 200.0 71.5961 171.0 72.985802 171.0 78.038696 171.0 83.009499 171.0 89.0187 599.0 100.0411 799.0 101.024597 200.0 109.021004 171.0 119.023804 200.0 119.773201 171.0 122.299599 171.0 135.0168 171.0 147.895905 171.0 148.054901 171.0 149.070694 171.0 150.048706 171.0 151.062607 171.0 160.080505 171.0 166.056595 171.0 176.037994 171.0 189.062103 171.0 190.083801 171.0 193.057999 171.0 208.019806 171.0 209.038605 171.0 262.09259 171.0 280.121094 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327002 PEPMASS=204.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000469 Aspartate (delta mass: 72.0201 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327002 SCANS=5463 71.014099 58.0 75.009003 22.0 82.250801 11.0 88.0411 647.0 98.025703 22.0 99.009903 12.0 99.046204 15.0 100.0411 15.0 114.020897 17.0 115.004799 217.0 125.025299 22.0 132.030594 999.0 132.067596 11.0 133.033905 15.0 143.035202 36.0 161.044907 15.0 186.038895 14.0 187.023193 38.0 204.050293 189.0 204.068298 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327003 PEPMASS=230.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:5650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327003 SCANS=5464 59.013302 14.0 71.0112 18.0 71.011803 55.0 71.012398 149.0 71.012901 252.0 71.013496 316.0 71.014099 237.0 71.014603 134.0 71.015198 40.0 72.990799 11.0 72.991402 37.0 72.991997 68.0 72.992599 96.0 72.993202 83.0 72.993797 51.0 72.9944 20.0 78.957001 12.0 78.957703 27.0 78.958397 44.0 78.959 46.0 78.959702 30.0 78.960297 15.0 89.023201 20.0 89.024002 32.0 89.024803 33.0 89.025597 21.0 114.9981 12.0 114.999298 32.0 115.000397 113.0 115.001602 263.0 115.0028 425.0 115.003899 472.0 115.005096 324.0 115.006302 170.0 115.007401 49.0 115.008598 13.0 133.005096 15.0 133.006607 20.0 133.007996 33.0 133.009506 114.0 133.010895 377.0 133.012405 701.0 133.013794 999.0 133.015305 875.0 133.016693 534.0 133.018204 220.0 133.019699 61.0 133.021103 21.0 133.022598 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327004 PEPMASS=744.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 565.546 Da; putative annotation: N/A; putative formula: C37H67N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327004 SCANS=5465 55.140099 25.0 55.5938 28.0 59.014 823.0 59.0158 44.0 59.711399 28.0 63.962002 22.0 67.874603 25.0 71.014 369.0 85.0299 45.0 89.024696 508.0 92.1464 22.0 101.024696 345.0 101.028603 30.0 113.024803 191.0 119.0354 332.0 141.017395 59.0 143.035797 32.0 161.046402 52.0 179.057098 96.0 241.219299 45.0 253.218903 32.0 253.254395 115.0 255.2341 116.0 267.234985 84.0 267.271393 25.0 269.525909 25.0 281.25061 76.0 282.281097 37.0 299.260498 48.0 306.168091 28.0 310.315002 30.0 362.209106 27.0 461.620514 24.0 564.536682 319.0 582.547302 198.0 744.604126 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327005 PEPMASS=297.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 87.0225 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327005 SCANS=5466 86.017899 12.0 86.060097 792.0 88.5718 11.0 96.044601 73.0 117.0457 21.0 122.060303 590.0 133.039001 47.0 156.056107 17.0 158.071503 12.0 168.055603 10.0 183.067093 75.0 208.063293 26.0 209.130096 14.0 209.915405 11.0 210.078293 999.0 211.061996 14.0 211.086105 12.0 227.057205 14.0 235.073593 48.0 252.052704 18.0 253.084503 309.0 253.114105 11.0 254.068298 283.0 254.093002 15.0 279.066101 11.0 297.073212 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327006 PEPMASS=824.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 645.6387 Da; putative annotation: N/A; putative formula: C42H83N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327006 SCANS=5467 59.012699 279.0 71.012703 192.0 71.383904 12.0 73.028297 12.0 85.028397 15.0 87.007797 24.0 89.023399 475.0 95.012802 13.0 101.023598 347.0 113.023697 171.0 119.034302 233.0 131.034302 40.0 143.034607 95.0 149.045197 36.0 161.045395 131.0 179.055893 213.0 381.373505 35.0 644.607483 12.0 662.646973 143.0 824.700317 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327007 PEPMASS=517.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 73.9335 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:6169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327007 SCANS=5468 45.041 13.0 49.244701 34.0 57.034801 18.0 59.014 258.0 71.014198 85.0 73.030098 22.0 83.014198 18.0 85.0298 37.0 87.7967 14.0 89.0243 93.0 95.015099 17.0 101.024498 94.0 113.024902 47.0 119.035698 51.0 236.356293 16.0 443.193115 999.0 444.199493 39.0 517.123718 137.0 517.243713 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327008 PEPMASS=446.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.0429 Da; putative annotation: N/A; putative formula: C13H11N3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:5068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327008 SCANS=5469 61.988499 56.0 85.0299 174.0 95.014297 73.0 101.024902 17.0 113.024902 548.0 115.004303 20.0 131.035706 55.0 157.015198 15.0 175.025803 209.0 180.082901 33.0 182.098602 665.0 224.073196 74.0 226.088806 31.0 229.998199 70.0 231.001801 58.0 270.079102 999.0 446.112488 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327009 PEPMASS=371.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 149.0503 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0111_1:scan:3967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327009 SCANS=5470 59.012501 98.0 71.012497 46.0 89.023102 10.0 100.039001 53.0 101.023201 19.0 114.054802 140.0 126.054604 33.0 129.018005 28.0 130.049805 66.0 138.054901 13.0 147.065201 13.0 148.005997 31.0 148.042603 627.0 156.065506 62.0 162.076202 10.0 180.086807 14.0 190.071106 11.0 191.018906 21.0 204.087097 17.0 214.115997 14.0 221.907898 14.0 222.041 11.0 222.097702 999.0 223.101501 28.0 241.058807 11.0 302.720703 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327010 PEPMASS=1016.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 689.2657 Da; putative annotation: N/A; putative formula: C30H39N7O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327010 SCANS=5471 52.272598 23.0 53.1684 22.0 56.970402 26.0 59.013199 27.0 63.652699 26.0 63.819099 29.0 64.045601 26.0 70.036598 24.0 70.177902 24.0 70.904099 25.0 75.281898 24.0 83.049797 51.0 89.0242 31.0 91.912903 45.0 96.974098 26.0 98.307297 30.0 102.754204 25.0 105.634003 26.0 109.029404 30.0 121.029602 102.0 122.229103 31.0 137.024506 39.0 154.167099 27.0 161.024796 37.0 183.130005 28.0 191.216599 26.0 193.0867 38.0 204.703094 28.0 205.086899 297.0 206.090195 68.0 218.058304 38.0 222.190201 32.0 233.081894 68.0 250.290894 34.0 327.123688 526.0 328.127106 167.0 340.095215 217.0 341.099213 76.0 355.1185 999.0 355.140686 37.0 356.121704 296.0 357.123413 40.0 477.176086 109.0 631.055786 33.0 764.940979 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327011 PEPMASS=895.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 554.435 Da; putative annotation: N/A; putative formula: C37H54N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327011 SCANS=5472 59.0131 253.0 68.727798 46.0 69.000504 43.0 71.013199 282.0 73.028801 51.0 74.093399 42.0 74.274597 43.0 76.597298 42.0 83.013397 179.0 85.028999 79.0 87.008301 657.0 87.536201 49.0 89.024101 480.0 91.912903 122.0 95.013496 55.0 101.024101 389.0 106.603996 51.0 111.784401 49.0 113.024399 487.0 119.034798 157.0 129.492294 52.0 131.034607 52.0 137.689102 43.0 143.034805 153.0 145.383408 53.0 158.7099 45.0 161.0457 99.0 179.056107 169.0 213.468399 48.0 216.367996 47.0 228.184204 44.0 235.497498 46.0 275.06839 44.0 277.216797 999.0 278.220306 208.0 291.233002 271.0 293.212494 200.0 319.228088 72.0 323.098206 218.0 341.108612 342.0 364.927185 52.0 432.286011 45.0 437.574799 52.0 469.612305 52.0 514.142578 52.0 606.779602 51.0 614.167725 54.0 662.232483 56.0 716.020874 46.0 754.970398 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327012 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 490.2784 Da; putative annotation: N/A; putative formula: C25H46O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327012 SCANS=5473 51.5117 17.0 53.9734 17.0 58.8283 19.0 59.809399 21.0 64.262299 20.0 67.757202 23.0 76.4431 21.0 83.049896 150.0 85.658096 22.0 89.024101 29.0 97.661697 26.0 98.4748 23.0 100.800003 24.0 108.248199 26.0 109.029602 78.0 112.985703 40.0 121.029503 297.0 125.024002 29.0 147.045105 75.0 169.014206 38.0 179.071396 76.0 203.531403 26.0 205.086807 606.0 206.090195 63.0 209.079498 26.0 268.748291 26.0 327.123901 999.0 327.217987 35.0 328.127106 184.0 405.183197 27.0 520.949219 26.0 613.905823 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327013 PEPMASS=1019.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381009-01_C24H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(4-hydroxyphenyl)ethyl ester, (1S,4aR,7aR)- (delta mass: 510.1691 Da; putative annotation: N/A; putative formula: C32H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_RC8_01_8271:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327013 SCANS=5474 87.009201 27.0 95.050102 48.0 111.007896 22.0 113.024399 228.0 121.028603 44.0 121.065002 29.0 123.0448 24.0 139.003403 428.0 139.039795 74.0 149.025803 20.0 165.055893 102.0 179.057205 22.0 183.065094 24.0 199.062607 12.0 207.066406 127.0 209.0457 133.0 227.055893 15.0 233.082108 214.0 234.087006 10.0 277.070801 10.0 329.10321 14.0 347.113495 999.0 348.118286 103.0 389.109009 40.0 509.167114 268.0 510.169312 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327014 PEPMASS=361.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 187.0634 Da; putative annotation: N/A; putative formula: C11H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_02:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327014 SCANS=5475 69.312798 10.0 115.919403 12.0 128.049301 44.0 130.065094 999.0 142.064697 35.0 144.080994 21.0 174.055206 288.0 273.140106 70.0 317.129303 55.0 361.119293 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327015 PEPMASS=879.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 704.1326 Da; putative annotation: N/A; putative formula: C28H32N8O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327015 SCANS=5476 59.014099 58.0 69.034698 16.0 71.014297 45.0 72.993401 149.0 73.0298 202.0 83.014603 14.0 85.0298 196.0 87.001999 13.0 87.009003 621.0 87.0159 15.0 89.024902 23.0 95.014297 31.0 95.651703 12.0 96.960503 121.0 99.009102 31.0 101.024803 102.0 103.004501 37.0 103.040497 65.0 106.434502 13.0 110.976601 90.0 113.024902 355.0 113.034798 16.0 115.004097 194.0 129.020294 43.0 131.035507 351.0 131.047607 17.0 133.014496 25.0 157.014694 230.0 175.010193 22.0 175.025497 999.0 175.045105 28.0 193.036102 289.0 217.035004 12.0 235.047806 13.0 273.027008 17.0 291.037811 41.0 307.067505 74.0 333.046692 27.0 351.057587 526.0 351.114105 15.0 369.068787 36.0 393.066498 19.0 467.068909 38.0 509.082611 16.0 527.090576 299.0 545.101379 12.0 703.124084 139.0 715.020813 13.0 745.171387 18.0 879.15332 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327016 PEPMASS=869.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 528.172 Da; putative annotation: N/A; putative formula: C19H33N2O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327016 SCANS=5477 51.538101 17.0 59.014 406.0 60.575001 27.0 71.014099 513.0 73.029602 120.0 81.034798 23.0 83.014099 33.0 85.0298 132.0 87.009003 120.0 89.024696 536.0 95.014503 36.0 96.587502 19.0 97.0299 46.0 99.009499 27.0 101.024803 574.0 101.033302 26.0 113.024803 519.0 113.668503 20.0 115.041199 20.0 119.0355 314.0 125.024696 174.0 131.0354 234.0 141.020203 26.0 143.035599 167.0 149.046494 34.0 155.036407 26.0 159.030594 37.0 161.045898 426.0 167.036499 19.0 167.844696 18.0 179.0569 494.0 203.056702 29.0 211.534302 17.0 221.046906 20.0 221.067398 969.0 245.068497 39.0 263.078491 102.0 305.091492 41.0 323.100494 35.0 341.110596 41.0 365.110687 58.0 383.120392 999.0 457.690491 17.0 485.155701 31.0 527.164429 105.0 545.1745 511.0 689.21637 70.0 707.2276 373.0 707.37207 28.0 869.280273 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327017 PEPMASS=616.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 251.9436 Da; putative annotation: N/A; putative formula: C2H6O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327017 SCANS=5478 93.037399 18.0 129.011795 81.0 146.061905 30.0 206.027206 116.0 223.053802 999.0 232.922501 189.0 303.075287 22.0 320.10321 117.0 364.097809 348.0 364.161713 53.0 517.796326 113.0 532.754089 86.0 555.775085 73.0 561.805298 29.0 597.738281 76.0 597.793274 15.0 598.031189 212.0 615.966919 62.0 616.03009 416.0 616.265015 15.0 616.292908 15.0 616.32428 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327018 PEPMASS=274.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly-Gly (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_16:scan:4104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327018 SCANS=5479 50.3783 21.0 54.475498 22.0 56.077801 20.0 60.2272 18.0 65.005699 19.0 65.084602 19.0 74.023201 509.0 87.054703 165.0 105.897598 23.0 141.102203 41.0 143.118103 32.0 169.096603 260.0 173.269302 19.0 177.902298 29.0 200.139099 408.0 222.912399 20.0 244.129303 999.0 274.139709 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327019 PEPMASS=558.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 279.9982 Da; putative annotation: N/A; putative formula: C8H9O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327019 SCANS=5480 57.975399 45.0 90.034698 58.0 143.024902 13.0 150.001694 144.0 174.996994 999.0 235.000305 631.0 278.990112 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327020 PEPMASS=514.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.0338 Da; putative annotation: N/A; putative formula: C12H9N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_94NEG:scan:4245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327020 SCANS=5481 55.025902 29.0 59.4245 33.0 62.197201 26.0 71.014099 89.0 72.993401 55.0 85.030197 367.0 87.009399 31.0 88.818298 27.0 89.024902 33.0 90.095802 30.0 90.829697 30.0 93.228897 29.0 95.014297 129.0 97.012497 338.0 101.025002 30.0 103.004097 44.0 113.025299 999.0 128.981796 27.0 133.014801 39.0 155.521805 30.0 175.026199 283.0 193.036896 298.0 248.579193 30.0 294.021912 59.0 294.039001 688.0 428.8638 31.0 514.061523 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327021 PEPMASS=637.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(3,4-Dimethoxyphenyl)-7-hydroxycoumarin (delta mass: 340.0965 Da; putative annotation: N/A; putative formula: C5H8N16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_RA6_01_2968:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327021 SCANS=5482 118.037697 26.0 239.029205 14.0 254.052795 22.0 267.029602 30.0 267.061401 24.0 281.039612 77.0 282.053589 193.0 297.076996 999.0 298.079803 23.0 587.052673 24.0 591.171875 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327022 PEPMASS=723.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 554.1871 Da; putative annotation: N/A; putative formula: C34H27N4O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327022 SCANS=5483 108.024597 50.0 136.016296 600.0 137.024506 60.0 151.038101 999.0 152.046204 160.0 152.949493 16.0 350.066406 56.0 355.065613 49.0 356.170105 36.0 433.120911 36.0 434.105194 42.0 449.096008 47.0 451.121796 114.0 461.1026 35.0 466.161194 19.0 467.150299 40.0 468.159302 49.0 478.114014 45.0 479.092285 30.0 480.124512 55.0 495.153687 103.0 508.156891 50.0 509.174896 41.0 523.179688 112.0 524.184082 85.0 525.186707 260.0 542.163391 36.0 607.241089 51.0 662.231812 13.0 676.214722 24.0 676.276672 35.0 677.243591 439.0 677.384399 52.0 678.226929 26.0 685.330017 52.0 686.316711 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327023 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327023 SCANS=5484 57.033699 16.0 59.012901 222.0 61.987499 11.0 71.0131 132.0 72.992401 235.0 73.028801 87.0 75.008102 69.0 79.956703 13.0 85.0289 233.0 87.0084 20.0 89.024002 123.0 95.013496 81.0 96.959702 66.0 99.0084 35.0 101.024002 123.0 103.003403 131.0 113.0243 596.0 124.007301 107.0 129.019608 36.0 131.034805 137.0 133.014297 19.0 142.065994 38.0 157.014297 44.0 163.025406 41.0 175.025406 76.0 175.038803 11.0 185.118103 197.0 186.056107 43.0 192.989502 17.0 193.035202 999.0 250.112198 20.0 252.055405 15.0 293.142609 227.0 294.14679 16.0 297.169403 11.0 360.147888 11.0 361.185211 37.0 361.224487 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327024 PEPMASS=627.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 195.0533 Da; putative annotation: N/A; putative formula: C9H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327024 SCANS=5485 59.283298 22.0 60.221802 22.0 75.008698 30.0 82.474197 27.0 85.029404 49.0 103.0037 47.0 112.1008 24.0 113.0243 365.0 147.401199 28.0 175.024796 123.0 181.717102 28.0 223.907806 28.0 256.172211 49.0 341.088501 50.0 389.795013 41.0 432.203094 999.0 443.757812 27.0 452.730286 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327025 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 360.0829 Da; putative annotation: N/A; putative formula: C12H25O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327025 SCANS=5486 59.013401 36.0 60.577301 20.0 71.013802 74.0 73.029404 97.0 81.034401 11.0 83.013802 32.0 89.024399 94.0 97.029404 94.0 101.0243 318.0 113.0242 41.0 115.040001 37.0 119.034798 59.0 125.0243 17.0 143.034897 125.0 161.045502 999.0 179.056 407.0 221.066406 148.0 263.077087 84.0 281.087891 107.0 323.100494 10.0 341.108704 231.0 365.109894 11.0 383.119507 340.0 425.130188 143.0 443.140289 39.0 503.162811 36.0 545.172485 379.0 587.184875 62.0 701.192078 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327026 PEPMASS=472.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 131.0695 Da; putative annotation: N/A; putative formula: C4H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327026 SCANS=5487 52.284401 12.0 53.9804 12.0 55.370098 12.0 59.0135 126.0 66.552101 15.0 67.187302 12.0 69.639297 14.0 71.013802 195.0 71.9655 14.0 73.029404 191.0 75.905998 15.0 77.7547 13.0 83.013702 60.0 84.720802 15.0 86.216797 13.0 87.008904 31.0 88.040298 702.0 89.0243 402.0 92.062202 17.0 95.013901 16.0 97.029404 165.0 101.017502 24.0 101.0243 612.0 113.024399 158.0 115.0401 45.0 119.034897 202.0 125.024399 35.0 130.062103 780.0 131.035004 29.0 143.034897 199.0 149.045395 32.0 159.031601 14.0 161.035004 10.0 161.045502 999.0 179.056 522.0 221.044907 23.0 221.066605 513.0 263.076996 136.0 281.089111 46.0 341.107086 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327027 PEPMASS=582.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 407.1694 Da; putative annotation: N/A; putative formula: C19H25N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327027 SCANS=5488 54.704899 12.0 55.128101 10.0 59.0135 66.0 60.519798 12.0 71.013702 25.0 75.008598 48.0 82.0299 25.0 85.029297 176.0 87.008698 16.0 92.061897 30.0 95.013702 48.0 99.008698 79.0 103.003601 54.0 113.016197 22.0 113.024399 796.0 113.032402 25.0 113.185799 17.0 115.003098 14.0 117.019096 40.0 120.757004 14.0 129.019897 28.0 157.014099 28.0 165.043198 38.0 175.024597 292.0 180.066406 292.0 181.098007 204.0 225.056198 18.0 225.0616 14.0 225.088104 999.0 230.013702 35.0 356.098785 402.0 362.551208 15.0 505.588898 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327028 PEPMASS=562.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 350.1217 Da; putative annotation: N/A; putative formula: C17H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327028 SCANS=5489 57.0438 15.0 58.511002 16.0 59.474499 15.0 68.306503 17.0 72.044998 20.0 79.957001 33.0 80.965103 43.0 82.6996 19.0 92.062401 27.0 92.564201 18.0 93.069901 16.0 113.024498 42.0 116.492401 18.0 151.039993 23.0 212.002396 999.0 212.022995 37.0 215.9216 21.0 229.991394 19.0 308.204407 19.0 348.414398 20.0 386.09259 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327029 PEPMASS=477.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.1516 Da; putative annotation: N/A; putative formula: C18H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327029 SCANS=5490 53.0215 35.0 54.464699 26.0 55.3559 23.0 59.0135 74.0 61.813 31.0 70.307999 34.0 71.013702 81.0 75.0084 94.0 75.619598 25.0 81.932602 28.0 85.029503 179.0 87.008797 50.0 89.024803 28.0 92.064003 59.0 95.013802 58.0 99.008598 170.0 99.169899 30.0 103.003601 85.0 113.024399 999.0 117.019302 62.0 124.128799 29.0 129.019302 55.0 138.656799 33.0 157.014404 50.0 163.088699 29.0 175.024597 420.0 186.840195 28.0 187.006897 45.0 193.035706 53.0 194.045807 49.0 218.334396 30.0 301.074005 362.0 301.109406 105.0 301.143585 536.0 301.198914 36.0 459.16571 43.0 477.119812 28.0 477.177094 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327030 PEPMASS=497.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.0516 Da; putative annotation: N/A; putative formula: C8H14N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327030 SCANS=5491 51.439201 12.0 55.2509 20.0 59.0135 36.0 59.4785 11.0 71.013702 31.0 72.992996 14.0 75.008598 34.0 82.2705 13.0 85.029404 96.0 92.086403 12.0 95.013702 26.0 99.008797 42.0 99.925797 50.0 100.934601 13.0 103.003601 42.0 109.639198 13.0 113.024399 556.0 115.9207 109.0 116.928497 153.0 117.019501 22.0 142.944504 19.0 175.024796 284.0 177.648697 13.0 193.035599 110.0 212.9505 20.0 256.939789 19.0 274.9505 74.0 278.607208 14.0 321.045105 16.0 321.207214 999.0 387.673798 13.0 429.214386 18.0 497.077301 43.0 497.238495 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327031 PEPMASS=488.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 276.1141 Da; putative annotation: N/A; putative formula: C13H17N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327031 SCANS=5492 71.946098 19.0 73.932899 18.0 74.829201 19.0 79.8703 18.0 79.956902 29.0 80.964996 42.0 81.623802 18.0 84.8228 20.0 100.686302 21.0 129.656204 21.0 212.002197 999.0 220.762802 20.0 349.030914 24.0 367.336487 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327032 PEPMASS=455.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 280.1671 Da; putative annotation: N/A; putative formula: C16H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327032 SCANS=5493 50.578701 52.0 59.013401 84.0 59.087601 20.0 71.013702 79.0 71.610703 20.0 72.993103 39.0 74.620102 24.0 75.0084 64.0 79.561302 24.0 85.029297 211.0 87.008499 67.0 89.023903 40.0 95.013603 77.0 96.427399 24.0 99.008598 75.0 101.024101 21.0 103.003502 57.0 113.024399 920.0 113.030602 19.0 115.003502 46.0 117.019096 87.0 118.9664 25.0 129.018906 35.0 175.024597 323.0 193.035004 73.0 229.842407 24.0 235.169601 67.0 258.977692 30.0 261.149597 61.0 279.118286 26.0 279.124512 30.0 279.160187 588.0 387.17691 25.0 455.097412 28.0 455.192902 999.0 455.26001 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327033 PEPMASS=667.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 492.1974 Da; putative annotation: N/A; putative formula: C18H37O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327033 SCANS=5494 59.013599 90.0 71.013603 35.0 72.992996 13.0 75.008698 57.0 85.029404 181.0 87.008499 20.0 89.0242 18.0 92.059799 12.0 92.065201 27.0 95.013802 75.0 99.008598 105.0 103.003601 75.0 103.403801 10.0 111.008904 11.0 113.0243 999.0 113.032501 23.0 115.003502 32.0 117.019096 58.0 129.019394 35.0 155.334702 11.0 157.014206 27.0 165.042206 52.0 175.008896 12.0 175.024506 342.0 180.066406 332.0 230.012894 26.0 356.052704 18.0 356.098602 653.0 378.080414 74.0 471.418213 11.0 556.355896 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327034 PEPMASS=712.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 521.1261 Da; putative annotation: N/A; putative formula: C18H29N5O7P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327034 SCANS=5495 51.687401 42.0 54.8354 42.0 57.033501 97.0 60.648102 41.0 61.121101 47.0 70.803703 42.0 85.028503 999.0 86.031799 155.0 122.061699 52.0 129.018295 123.0 147.0289 178.0 159.050995 49.0 191.019104 714.0 192.022797 104.0 202.108704 45.0 209.029602 719.0 210.032501 175.0 302.309204 52.0 324.648407 46.0 355.066895 147.0 356.070709 153.0 385.973694 47.0 471.995087 48.0 519.295898 52.0 578.053223 58.0 712.030518 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327035 PEPMASS=963.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 622.2802 Da; putative annotation: N/A; putative formula: C37H42N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327035 SCANS=5496 70.459198 28.0 70.724701 28.0 89.0233 74.0 91.753197 33.0 98.249199 30.0 106.661598 35.0 119.033997 48.0 147.866699 26.0 150.641693 29.0 161.044693 35.0 179.055405 87.0 222.574097 29.0 278.6875 30.0 303.494293 43.0 303.514587 73.0 341.108185 999.0 387.114685 165.0 691.749329 35.0 904.635498 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327036 PEPMASS=364.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 152.0449 Da; putative annotation: N/A; putative formula: C4H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_PlasmaSRM1950:scan:4097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327036 SCANS=5497 79.957001 41.0 80.964996 44.0 92.061897 10.0 212.002304 999.0 233.984802 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327037 PEPMASS=771.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 430.0902 Da; putative annotation: N/A; putative formula: C14H26N2O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327037 SCANS=5498 134.035904 15.0 178.026199 15.0 193.049805 51.0 209.060104 11.0 211.075806 12.0 221.059906 15.0 223.075806 12.0 225.054993 11.0 237.055099 16.0 239.070999 71.0 249.055405 47.0 250.063202 18.0 265.050903 12.0 266.058105 15.0 267.066193 564.0 281.081787 35.0 282.0896 257.0 285.077209 10.0 297.113098 184.0 308.069305 16.0 311.056213 76.0 323.092407 21.0 326.07959 293.0 341.102905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327038 PEPMASS=391.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 226.0776 Da; putative annotation: N/A; putative formula: C10H14N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327038 SCANS=5499 87.008202 21.0 107.049301 20.0 121.417297 18.0 134.036407 135.0 135.044205 999.0 136.048294 20.0 140.454407 19.0 147.044098 70.0 161.044205 38.0 165.054703 226.0 173.534805 123.0 173.554092 57.0 232.119995 17.0 247.017197 20.0 297.09671 257.0 323.932587 16.0 327.1073 46.0 382.721405 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327039 PEPMASS=323.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 94.2121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:HY1-2-3:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327039 SCANS=5500 50.104301 20.0 51.646198 20.0 55.7262 21.0 57.383999 21.0 59.158798 20.0 61.6605 24.0 62.5494 21.0 69.694199 21.0 72.6017 22.0 73.476196 22.0 78.9189 151.0 78.959198 842.0 78.960503 20.0 92.928001 47.0 94.925201 56.0 96.969704 651.0 100.570297 24.0 102.957001 682.0 105.798401 23.0 111.020203 80.0 112.985603 123.0 114.607697 23.0 124.311996 22.0 132.545807 23.0 138.980392 81.0 150.979996 32.0 178.681503 22.0 186.938797 26.0 192.990997 53.0 199.976593 23.0 207.588196 25.0 211.001297 311.0 211.799805 71.0 211.806396 65.0 216.004395 26.0 255.233597 811.0 265.148499 724.0 269.561188 22.0 277.166107 26.0 280.022797 89.0 296.213501 251.0 297.734009 23.0 299.338593 22.0 306.462006 22.0 323.028809 999.0 323.106689 27.0 323.168793 102.0 323.189301 47.0 323.220215 165.0 323.259491 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327040 PEPMASS=625.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 284.2359 Da; putative annotation: N/A; putative formula: C18H28N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:15265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327040 SCANS=5501 57.2841 67.0 59.013901 369.0 61.069302 58.0 61.9884 561.0 71.013901 429.0 73.029503 86.0 81.425903 58.0 83.013802 131.0 83.407402 59.0 85.029701 104.0 85.347603 76.0 87.008797 627.0 89.024399 471.0 92.336098 55.0 92.995598 71.0 95.161499 57.0 96.5606 48.0 101.024498 210.0 102.956902 161.0 113.0243 326.0 119.035103 137.0 122.706902 66.0 128.010193 93.0 144.264496 63.0 161.046005 146.0 179.056702 161.0 255.232697 999.0 256.236908 133.0 269.248291 550.0 297.24411 266.0 323.097595 397.0 338.581696 68.0 341.108795 658.0 517.971497 86.0 579.335022 337.0 579.758972 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327041 PEPMASS=269.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 67.0885 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327041 SCANS=5502 53.362301 12.0 62.964199 13.0 66.071899 13.0 73.397797 13.0 74.603203 12.0 102.988297 13.0 113.036003 11.0 114.292801 12.0 152.621704 16.0 152.689606 12.0 152.702103 15.0 169.050095 14.0 202.078598 999.0 203.082199 147.0 207.175003 18.0 225.149094 43.0 225.186096 58.0 251.166 36.0 256.636505 13.0 269.1026 25.0 269.1185 20.0 269.137085 25.0 269.155609 26.0 269.176514 327.0 269.213898 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327042 PEPMASS=291.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-[(diethylamino)methyl]-1H-indole-2-carboxylate (delta mass: 17.922 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS146:global_negative_AR02373_3:scan:6719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327042 SCANS=5503 157.150101 15.0 159.199203 61.0 185.200699 38.0 201.080704 62.0 203.113007 46.0 229.126297 28.0 245.151398 43.0 247.163101 77.0 261.234192 16.0 273.163391 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327043 PEPMASS=473.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 298.1055 Da; putative annotation: N/A; putative formula: C14H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327043 SCANS=5504 53.357899 65.0 57.033298 84.0 57.599602 55.0 58.145401 63.0 59.012501 340.0 69.9701 59.0 71.012497 273.0 72.991699 187.0 75.007401 176.0 82.375504 62.0 83.430298 75.0 85.028099 828.0 85.325401 63.0 87.007301 101.0 89.022903 120.0 95.012299 177.0 103.002502 89.0 111.080498 75.0 113.023102 999.0 159.781799 79.0 191.1073 200.0 193.034698 117.0 193.610199 76.0 209.117798 83.0 235.097 190.0 253.108398 381.0 297.096802 385.0 473.134888 98.0 473.200104 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327044 PEPMASS=565.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 390.2775 Da; putative annotation: N/A; putative formula: C25H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327044 SCANS=5505 50.136002 49.0 51.1506 60.0 57.033199 91.0 57.570099 58.0 59.012402 229.0 65.9067 65.0 71.012604 162.0 72.991302 104.0 75.007301 246.0 77.544403 64.0 85.028099 571.0 89.022903 109.0 95.012199 127.0 99.0075 111.0 103.002296 130.0 104.991699 62.0 112.5672 66.0 113.023102 589.0 160.176895 57.0 175.024094 93.0 176.593796 65.0 389.269287 999.0 451.88559 79.0 521.186279 126.0 565.299377 863.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327045 PEPMASS=311.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0793 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-SA3-CC:scan:3970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327045 SCANS=5506 50.358299 174.0 51.3629 269.0 51.903599 234.0 55.723 228.0 59.012299 701.0 63.613499 204.0 67.544098 237.0 71.012199 796.0 89.022903 999.0 101.023201 587.0 111.007103 620.0 113.0233 474.0 119.033401 362.0 149.081406 448.0 152.638397 223.0 183.345398 301.0 191.019501 318.0 248.300095 260.0 281.533508 247.0 297.193298 249.0 310.242706 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327046 PEPMASS=1108.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 342.119 Da; putative annotation: N/A; putative formula: C14H14N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-1_Neg_high:scan:7123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327046 SCANS=5507 178.281998 18.0 178.283295 28.0 178.284607 19.0 178.291 19.0 178.292297 36.0 178.293503 26.0 196.035202 22.0 196.036697 28.0 196.038193 25.0 259.237091 28.0 259.239288 48.0 259.241608 62.0 259.243805 47.0 259.246094 27.0 283.252106 18.0 283.2547 54.0 283.257202 166.0 283.259796 293.0 283.26239 394.0 283.264893 317.0 283.267487 186.0 283.269989 62.0 303.210297 17.0 303.213104 24.0 303.216003 27.0 303.218811 32.0 303.221588 99.0 303.224487 343.0 303.227295 670.0 303.230194 999.0 303.233002 934.0 303.235809 585.0 303.238708 261.0 303.241486 70.0 303.244293 19.0 480.291199 24.0 480.296906 55.0 480.30249 91.0 480.308197 101.0 480.313812 69.0 480.319489 35.0 766.500122 38.0 766.511475 146.0 766.522888 270.0 766.534302 381.0 766.545715 326.0 766.557129 200.0 766.568481 84.0 766.579895 28.0 807.093994 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327047 PEPMASS=427.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 225.0009 Da; putative annotation: N/A; putative formula: C9H8NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327047 SCANS=5508 137.972397 11.0 173.096207 12.0 189.129303 12.0 202.068497 13.0 202.078598 999.0 203.082306 106.0 213.944504 12.0 239.293106 10.0 277.106415 11.0 292.907104 12.0 295.152496 12.0 321.097412 14.0 339.109406 12.0 365.088898 18.0 365.126587 12.0 383.096191 36.0 383.132202 15.0 409.042603 12.0 409.077393 34.0 427.0495 33.0 427.086609 194.0 427.123688 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327048 PEPMASS=465.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 263.0163 Da; putative annotation: N/A; putative formula: C22HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327048 SCANS=5509 51.678501 15.0 52.286098 11.0 55.505199 11.0 56.1269 12.0 62.190498 12.0 72.993103 14.0 78.7108 12.0 79.803802 12.0 82.077202 13.0 85.406403 13.0 87.009003 20.0 96.960297 31.0 108.122803 13.0 129.4505 12.0 146.252197 11.0 152.432999 11.0 152.739594 14.0 160.4048 13.0 166.985001 11.0 188.489395 13.0 202.078796 999.0 203.082306 147.0 217.743393 11.0 252.909805 12.0 271.133209 17.0 293.289795 14.0 333.71759 13.0 359.162415 13.0 377.127411 33.0 397.952515 12.0 403.109985 13.0 403.144012 15.0 421.080109 22.0 421.116394 95.0 421.157898 35.0 445.272614 15.0 447.094086 27.0 465.066193 67.0 465.108307 318.0 465.144409 149.0 465.204712 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327049 PEPMASS=183.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 1.9321 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:20487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327049 SCANS=5510 55.017502 46.0 57.0331 39.0 58.004601 30.0 59.012402 494.0 60.0158 55.0 61.9869 353.0 67.305 31.0 68.994202 93.0 69.033096 34.0 71.012398 799.0 72.015701 67.0 72.333298 29.0 72.563103 31.0 72.9916 68.0 73.028 277.0 83.012398 78.0 83.023598 32.0 85.028099 118.0 86.984901 52.0 89.023003 471.0 90.026703 35.0 92.176598 93.0 93.713799 32.0 95.012497 53.0 96.958702 406.0 97.028 40.0 101.023102 553.0 102.026398 90.0 112.984299 902.0 113.0233 105.0 113.987602 83.0 114.9888 32.0 115.038002 32.0 119.0336 74.0 123.0075 100.0 131.033798 37.0 138.963806 46.0 150.280106 35.0 153.005203 105.0 153.921402 78.0 155.919098 46.0 163.060104 74.0 168.311493 33.0 181.070908 999.0 181.086105 66.0 181.917603 36.0 182.074203 201.0 183.003799 723.0 183.041504 41.0 183.075195 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327050 PEPMASS=954.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 163.9994 Da; putative annotation: N/A; putative formula: C4H9N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:14766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327050 SCANS=5511 76.0159 12.0 76.381203 11.0 78.769699 11.0 78.957497 144.0 79.277199 10.0 96.968002 23.0 110.845596 13.0 121.027802 71.0 121.1008 20.0 121.999496 14.0 140.009903 168.0 141.015106 165.0 142.019104 12.0 152.994095 23.0 175.148697 10.0 177.163101 21.0 191.179001 14.0 196.035599 125.0 229.194794 75.0 249.184296 18.0 255.233002 26.0 283.265503 999.0 284.266296 45.0 327.23111 867.0 328.235901 44.0 378.687805 10.0 462.296112 20.0 480.306305 101.0 681.928528 12.0 790.533813 594.0 791.53717 61.0 872.540771 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327051 PEPMASS=756.878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 581.8536 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327051 SCANS=5512 59.012299 98.0 66.119202 37.0 78.410698 41.0 80.773102 61.0 81.5177 45.0 85.027901 234.0 95.0121 129.0 99.007301 73.0 100.8918 49.0 103.001297 53.0 104.378403 45.0 110.939102 75.0 112.936302 126.0 113.022697 999.0 114.933098 57.0 167.330307 55.0 175.023102 373.0 219.735107 183.0 286.971008 107.0 288.968414 272.0 290.965088 101.0 322.947601 64.0 324.945587 243.0 326.941803 224.0 329.04129 47.0 552.893982 51.0 674.875122 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327052 PEPMASS=654.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 327.1165 Da; putative annotation: N/A; putative formula: C11H21NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327052 SCANS=5513 57.033901 17.0 59.013199 26.0 61.986198 18.0 61.987701 228.0 71.013298 16.0 75.573097 10.0 83.049698 175.0 89.024002 14.0 91.914398 20.0 101.0242 12.0 101.0606 48.0 109.029404 70.0 115.076302 76.0 121.029404 251.0 122.0326 11.0 132.141403 11.0 145.073502 11.0 147.045105 92.0 161.735504 12.0 169.014099 19.0 179.071106 70.0 202.1996 11.0 205.087006 692.0 206.0905 94.0 217.086502 15.0 244.271103 11.0 250.2883 11.0 308.370789 11.0 313.081085 12.0 315.525787 11.0 324.640411 15.0 327.123993 999.0 328.127411 222.0 428.041809 11.0 449.425812 11.0 591.245728 22.0 594.117981 11.0 634.125488 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327053 PEPMASS=640.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 313.1004 Da; putative annotation: N/A; putative formula: C23H11N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327053 SCANS=5514 61.261101 54.0 61.987499 177.0 62.124901 54.0 62.344002 54.0 63.4174 57.0 68.432503 53.0 69.319702 53.0 71.0131 54.0 71.8927 63.0 83.049698 211.0 91.911903 74.0 91.914299 111.0 109.029297 81.0 121.029404 193.0 135.045105 135.0 137.8806 60.0 145.029495 71.0 147.044998 94.0 151.571396 69.0 169.014694 106.0 176.321793 66.0 179.071793 82.0 205.087006 645.0 261.842987 66.0 264.493408 65.0 275.019012 83.0 300.0271 188.0 301.032715 102.0 319.092896 70.0 327.12381 999.0 328.127899 203.0 338.454803 67.0 355.371704 92.0 395.582214 70.0 431.371094 98.0 452.76239 71.0 460.629608 71.0 581.399719 72.0 609.471924 77.0 630.35791 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327054 PEPMASS=623.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.1059 Da; putative annotation: N/A; putative formula: C14H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:9072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327054 SCANS=5515 54.3022 43.0 59.0131 68.0 60.646702 40.0 71.9468 46.0 76.989304 47.0 83.049797 141.0 85.029198 86.0 87.5709 56.0 89.024101 112.0 94.480797 52.0 98.278099 46.0 102.169899 45.0 104.913803 47.0 112.985802 86.0 113.024498 160.0 121.029404 172.0 124.371201 54.0 128.009293 47.0 140.247604 59.0 169.014297 205.0 170.652695 55.0 170.669693 51.0 188.905304 51.0 189.092407 111.0 205.087006 374.0 208.098495 61.0 234.632706 56.0 295.133698 147.0 296.137512 82.0 300.999115 999.0 311.128906 814.0 312.132111 109.0 437.519409 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327055 PEPMASS=359.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.0424 Da; putative annotation: N/A; putative formula: C8H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_26:scan:5833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327055 SCANS=5516 57.033699 54.0 59.012798 22.0 70.095398 14.0 71.0131 22.0 82.729103 14.0 83.012703 19.0 84.020798 15.0 85.012703 17.0 85.0224 37.0 85.023399 18.0 85.028297 999.0 85.034401 19.0 86.031799 15.0 90.103699 14.0 96.959 401.0 106.989098 17.0 111.007599 36.0 113.034897 18.0 129.018204 97.0 147.028702 183.0 157.555603 15.0 167.034103 35.0 178.309799 14.0 191.018707 202.0 209.029099 165.0 239.947403 18.0 251.613907 16.0 254.985001 77.0 261.13031 16.0 271.921509 20.0 358.953186 30.0 359.016296 19.0 359.062714 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327056 PEPMASS=931.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of agnuside (delta mass: 466.1343 Da; putative annotation: N/A; putative formula: C30H27O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8313:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327056 SCANS=5517 73.032204 11.0 92.029198 28.0 93.036598 12.0 101.0242 23.0 108.018402 16.0 119.032303 19.0 121.0271 40.0 135.040497 14.0 136.016098 135.0 137.022995 318.0 137.058502 12.0 139.037598 11.0 147.044693 11.0 165.053894 75.0 241.084702 49.0 281.072906 24.0 283.092987 13.0 285.075287 241.0 286.072113 19.0 303.088806 40.0 465.139008 999.0 466.140991 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327057 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 114.0316 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:3415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327057 SCANS=5518 50.242599 154.0 50.951401 144.0 55.018799 165.0 59.013199 999.0 71.013199 600.0 71.504601 168.0 77.992599 163.0 80.693901 171.0 83.611397 167.0 84.805 181.0 89.024101 858.0 94.805298 180.0 98.565498 163.0 101.0243 506.0 108.7127 180.0 113.024498 450.0 119.035004 537.0 131.401596 183.0 137.773697 189.0 151.039902 386.0 179.035202 375.0 183.303299 201.0 223.024597 421.0 239.793701 226.0 265.093689 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327058 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RZM_SKWD-24-1-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run391:scan:3255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327058 SCANS=5519 59.0131 995.0 65.788002 250.0 71.013298 479.0 75.403702 266.0 87.0084 242.0 89.024101 999.0 113.023903 308.0 115.976097 243.0 119.035004 294.0 121.271698 241.0 137.301697 287.0 149.0457 261.0 223.027893 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327059 PEPMASS=684.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 343.4811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327059 SCANS=5520 59.012501 169.0 61.987 28.0 71.012299 40.0 78.957703 12.0 84.989502 19.0 89.022903 148.0 94.923798 22.0 97.715103 28.0 101.023102 63.0 113.0233 38.0 115.038902 44.0 118.968399 12.0 119.0336 104.0 121.028099 76.0 131.033707 12.0 141.015503 11.0 143.034195 30.0 152.994507 27.0 161.045105 62.0 171.102005 29.0 179.055893 260.0 180.058899 88.0 213.069504 13.0 221.1185 36.0 255.2341 28.0 279.232513 12.0 281.247803 58.0 282.252594 38.0 283.265594 103.0 284.267303 44.0 303.232513 14.0 341.108704 953.0 342.111786 999.0 343.113312 29.0 594.122192 72.0 595.125671 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327060 PEPMASS=327.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 1.9921 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327060 SCANS=5521 183.006699 35.0 184.015793 23.0 185.0065 58.0 243.103806 20.0 245.108597 13.0 325.186188 999.0 327.181213 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327061 PEPMASS=699.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 520.4686 Da; putative annotation: N/A; putative formula: C34H66O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:6660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327061 SCANS=5522 57.0331 24.0 57.718899 27.0 58.0047 27.0 59.009499 41.0 59.012501 999.0 60.0158 56.0 71.012497 538.0 72.0158 60.0 72.991699 53.0 77.726997 26.0 78.957703 518.0 85.028099 98.0 87.0075 23.0 89.023102 304.0 90.026901 32.0 96.782204 48.0 96.9683 27.0 101.023003 253.0 102.026398 24.0 113.023102 179.0 115.937897 21.0 119.033401 239.0 120.036797 41.0 131.032806 28.0 143.033096 34.0 149.043793 26.0 152.994507 137.0 161.044296 26.0 173.915405 23.0 179.054993 94.0 197.190598 51.0 198.192703 34.0 243.194702 41.0 268.228699 24.0 279.232697 71.0 280.236115 93.0 281.248108 140.0 282.251007 77.0 283.258514 41.0 389.498108 21.0 415.222595 25.0 416.228912 24.0 417.233612 85.0 419.247711 24.0 436.253815 23.0 518.455688 47.0 519.460388 438.0 536.465515 26.0 537.469727 209.0 699.523682 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327062 PEPMASS=728.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 549.4751 Da; putative annotation: N/A; putative formula: C34H63NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:7532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327062 SCANS=5523 57.033298 23.0 58.0047 34.0 59.009499 33.0 59.012501 999.0 59.0149 13.0 60.513802 19.0 70.6679 46.0 71.012497 529.0 72.991898 39.0 78.957497 32.0 85.028297 115.0 89.023102 337.0 95.012604 36.0 101.023102 251.0 103.566704 19.0 113.023003 154.0 115.919296 68.0 119.0336 231.0 134.314499 18.0 143.033707 39.0 149.044403 19.0 161.044495 40.0 179.054703 65.0 192.132797 20.0 210.972397 22.0 211.205704 67.0 239.205093 28.0 257.210785 47.0 310.238403 38.0 378.301514 80.0 516.976929 21.0 530.458313 50.0 548.468079 374.0 566.481079 160.0 728.531189 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327063 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 64.4341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S045:scan:20037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327063 SCANS=5524 141.067505 149.0 142.075104 50.0 167.049103 109.0 169.066193 999.0 170.073593 714.0 185.094498 414.0 229.139206 32.0 231.060394 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327064 PEPMASS=292.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327064 SCANS=5525 131.088806 10.0 131.501495 11.0 131.505493 31.0 131.510895 21.0 131.516693 27.0 131.522903 29.0 131.529007 12.0 131.570206 11.0 135.044998 895.0 136.048294 55.0 147.044998 75.0 164.071396 999.0 165.075195 15.0 191.071198 712.0 192.074402 62.0 208.097595 211.0 209.082001 11.0 209.1008 25.0 213.058594 42.0 230.118301 163.0 248.128601 62.0 274.108093 259.0 274.144104 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327065 PEPMASS=743.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 416.1312 Da; putative annotation: N/A; putative formula: C8H16N16O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327065 SCANS=5526 60.9645 50.0 61.078999 55.0 65.254097 54.0 67.468597 54.0 68.257698 54.0 68.263 59.0 81.8778 51.0 83.049896 173.0 83.357002 54.0 87.547096 61.0 89.023903 56.0 91.913399 183.0 92.088799 60.0 97.437103 54.0 100.771797 64.0 112.985603 274.0 113.090103 62.0 115.076103 85.0 117.732597 61.0 121.029297 143.0 136.058105 62.0 147.045303 70.0 147.408905 62.0 158.238907 61.0 169.014099 80.0 196.555405 69.0 205.086807 601.0 250.339005 62.0 327.123505 999.0 328.127808 207.0 351.967285 66.0 489.689392 64.0 655.561584 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327066 PEPMASS=264.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B4_541:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327066 SCANS=5527 55.018101 12.0 59.0131 50.0 71.049599 130.0 72.0448 62.0 74.0606 52.0 94.980103 15.0 99.044899 28.0 102.055801 153.0 126.092499 12.0 129.055893 15.0 130.050903 11.0 156.103104 11.0 188.039001 19.0 204.123993 999.0 228.069504 28.0 246.080307 164.0 264.089996 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327067 PEPMASS=319.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0392 Da; putative annotation: N/A; putative formula: C7H9OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run113:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327067 SCANS=5528 59.013699 511.0 70.431396 18.0 71.013802 271.0 71.050201 22.0 75.632004 18.0 81.131699 18.0 85.029503 36.0 89.0214 36.0 89.024399 762.0 95.086601 107.0 99.009003 20.0 101.024399 298.0 109.371201 16.0 113.024498 255.0 115.003799 27.0 119.035004 421.0 119.039902 19.0 125.024498 33.0 131.035004 65.0 139.076508 484.0 143.035095 121.0 149.045502 53.0 159.102493 20.0 161.045593 196.0 173.494507 30.0 173.501999 33.0 179.056198 588.0 179.550705 18.0 193.014404 24.0 201.068802 18.0 202.078796 583.0 202.100998 55.0 318.979309 26.0 319.046814 38.0 319.073914 24.0 319.095398 999.0 319.139801 693.0 319.214294 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327068 PEPMASS=385.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 57.9977 Da; putative annotation: N/A; putative formula: C2H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_4a_NEG:scan:3655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327068 SCANS=5529 59.013 43.0 78.917999 43.0 78.958099 28.0 79.956497 32.0 80.915802 122.0 80.964203 23.0 81.789597 15.0 81.794296 10.0 87.007599 11.0 96.9589 19.0 97.028397 141.0 125.023804 13.0 129.054993 15.0 141.019806 11.0 167.034698 75.0 183.011307 69.0 197.027298 144.0 205.158997 11.0 216.988998 11.0 220.596298 32.0 228.987503 12.0 240.989304 28.0 241.016693 18.0 255.069504 14.0 260.997711 37.0 278.987305 28.0 281.004089 13.0 281.248291 20.0 305.018799 20.0 307.227905 15.0 316.985199 16.0 323.169006 93.0 323.258301 10.0 325.146912 11.0 325.23761 47.0 327.070099 12.0 327.130188 25.0 327.163605 999.0 339.163696 294.0 344.978394 27.0 349.148804 92.0 364.98349 21.0 367.158691 250.0 367.24469 13.0 384.713104 13.0 384.975189 40.0 385.114197 14.0 385.167786 334.0 385.259796 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327069 PEPMASS=789.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 262.084 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327069 SCANS=5530 109.029602 23.0 111.045197 64.0 121.029503 234.0 123.045197 46.0 137.024506 81.0 155.035095 90.0 202.078796 35.0 405.118988 58.0 421.114014 11.0 527.155212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327070 PEPMASS=601.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 301.0755 Da; putative annotation: N/A; putative formula: C7H15N3O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327070 SCANS=5531 78.961304 28.0 96.972099 11.0 282.043793 16.0 282.059113 32.0 300.061005 999.0 380.022614 31.0 601.124207 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327071 PEPMASS=789.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 363.0652 Da; putative annotation: N/A; putative formula: C15H9N9OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327071 SCANS=5532 134.050507 16.0 328.051086 54.0 408.020813 75.0 426.028503 999.0 789.07489 91.0 789.118103 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327072 PEPMASS=774.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 348.0433 Da; putative annotation: N/A; putative formula: C13H17O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327072 SCANS=5533 134.050507 22.0 306.060913 19.0 328.046906 55.0 426.022491 999.0 426.062012 11.0 774.054321 70.0 774.075012 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327073 PEPMASS=715.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 358.1103 Da; putative annotation: N/A; putative formula: C11H21N8P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F11_682:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327073 SCANS=5534 57.0336 20.0 59.012901 154.0 71.013 87.0 75.008003 183.0 85.0289 23.0 87.008102 11.0 89.023804 73.0 99.008499 12.0 101.023903 41.0 111.008499 11.0 113.024002 20.0 119.034698 22.0 129.019196 53.0 159.029495 25.0 177.040405 13.0 357.10379 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327074 PEPMASS=207.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-1-E060_IR002_108:scan:3914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327074 SCANS=5535 58.004299 26.0 59.012199 218.0 71.012199 80.0 72.991402 54.0 73.027802 11.0 89.022797 108.0 99.007202 16.0 101.994499 25.0 117.017799 999.0 207.050598 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327075 PEPMASS=754.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 575.4291 Da; putative annotation: N/A; putative formula: C33H57N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098451_n:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327075 SCANS=5536 59.012199 751.0 61.737598 245.0 70.773201 224.0 71.012398 384.0 89.022903 999.0 95.7696 237.0 95.916397 240.0 101.022697 467.0 112.165802 255.0 113.022499 319.0 119.033699 454.0 179.056 251.0 182.233398 245.0 198.925598 258.0 337.668915 292.0 395.086792 275.0 438.396606 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327076 PEPMASS=255.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 53.0729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327076 SCANS=5537 54.4048 12.0 65.878998 15.0 67.427498 14.0 77.464897 12.0 79.903999 13.0 80.791901 11.0 83.050102 15.0 87.009201 14.0 152.445404 13.0 155.144104 23.0 193.159897 27.0 198.907898 13.0 202.069107 12.0 202.078796 999.0 203.082199 160.0 211.134293 50.0 211.170303 105.0 219.845901 16.0 235.453796 14.0 237.149704 22.0 254.986496 114.0 255.065399 21.0 255.088593 21.0 255.104904 30.0 255.124207 121.0 255.140396 25.0 255.160202 340.0 255.176102 32.0 255.196594 39.0 255.233093 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327077 PEPMASS=331.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:3002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327077 SCANS=5538 123.044098 94.0 143.0103 17.0 151.038605 999.0 163.016098 27.0 169.048996 561.0 182.985992 20.0 183.021896 12.0 186.999405 23.0 202.990799 13.0 206.985306 13.0 207.005402 30.0 226.992096 12.0 227.011795 25.0 247.018097 17.0 331.020203 25.0 331.100311 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327078 PEPMASS=461.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-threonic acid - 40.0 eV (delta mass: 326.1228 Da; putative annotation: N/A; putative formula: C13H18N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327078 SCANS=5539 54.613499 14.0 59.011101 15.0 59.013599 124.0 71.013901 36.0 72.628502 17.0 72.993301 194.0 73.4897 17.0 75.008904 999.0 77.3134 15.0 89.024803 31.0 96.9608 32.0 109.307404 18.0 135.031006 747.0 136.033905 24.0 167.607101 18.0 185.883499 18.0 222.288498 18.0 230.918198 17.0 234.041794 17.0 337.721588 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327079 PEPMASS=1434.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 717.5334 Da; putative annotation: N/A; putative formula: C39H79N3O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327079 SCANS=5540 140.0121 30.0 196.037598 11.0 253.217194 47.0 255.2332 248.0 256.237 20.0 281.248688 639.0 282.252014 82.0 283.264099 16.0 452.27771 26.0 716.524597 999.0 717.528015 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327080 PEPMASS=401.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 60.102 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_20_EMR_04_22_RS_Hilic_neg-EMR_04_22_RS:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327080 SCANS=5541 59.0131 25.0 71.015198 19.0 89.0242 72.0 101.022301 40.0 113.022499 37.0 114.055801 13.0 119.033897 89.0 131.0802 18.0 143.032104 12.0 149.043198 13.0 161.044907 51.0 173.102707 18.0 179.054398 107.0 203.000198 13.0 221.008301 12.0 226.079498 14.0 227.087997 26.0 227.139603 99.0 243.188095 13.0 285.19931 11.0 329.184692 28.0 341.1073 999.0 371.199402 55.0 383.069397 27.0 383.202087 29.0 401.110413 13.0 401.213287 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327081 PEPMASS=263.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 92.0337 Da; putative annotation: N/A; putative formula: H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327081 SCANS=5542 65.0392 15.0 69.034103 24.0 71.013397 13.0 72.992798 227.0 73.230904 10.0 81.034302 104.0 91.003502 73.0 99.044701 15.0 108.021599 44.0 109.024902 12.0 109.029297 578.0 111.0084 15.0 127.039803 759.0 127.044296 10.0 127.045403 18.0 171.029602 999.0 173.461502 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327082 PEPMASS=783.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 506.1939 Da; putative annotation: N/A; putative formula: C24H35N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327082 SCANS=5543 70.029999 32.0 86.062103 30.0 87.045898 99.0 87.0569 31.0 110.125298 15.0 115.785698 18.0 128.072098 39.0 130.033295 125.0 142.465195 17.0 146.064102 76.0 146.082001 496.0 147.059601 27.0 157.097397 25.0 189.162399 18.0 217.100998 27.0 217.118698 163.0 229.170898 15.0 244.614807 21.0 255.254395 19.0 259.112915 98.0 277.122803 999.0 347.165314 242.0 371.769989 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327083 PEPMASS=565.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU034251 MK-274|3-[5'-Fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biphenyl-3-yl]-1H-1,2,4-triazole-5-carboxamide|3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (delta mass: 135.9759 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_503:scan:7504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327083 SCANS=5544 54.154202 15.0 56.701401 17.0 69.235001 18.0 74.381104 16.0 79.9188 16.0 99.059303 18.0 125.640198 17.0 172.124298 21.0 266.364288 20.0 326.054291 72.0 346.06189 144.0 366.067291 137.0 386.073914 21.0 389.066498 115.0 409.07431 250.0 429.079803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327084 PEPMASS=590.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 313.0755 Da; putative annotation: N/A; putative formula: C21H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_504:scan:8248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327084 SCANS=5545 62.1717 11.0 70.129204 11.0 107.050499 41.0 121.029602 173.0 127.1129 219.0 129.129303 13.0 134.037399 544.0 147.009399 24.0 149.025803 12.0 205.160004 64.0 221.898102 12.0 233.155106 138.0 277.144714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327085 PEPMASS=329.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 60.0238 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327085 SCANS=5546 57.034401 94.0 59.013599 554.0 61.9884 59.0 71.013702 216.0 72.992996 46.0 75.008598 177.0 75.625298 39.0 75.926102 41.0 85.029297 497.0 87.008598 118.0 88.268501 36.0 89.011101 44.0 89.0242 110.0 95.013603 117.0 97.588203 45.0 99.008598 233.0 102.933502 203.0 103.931602 54.0 106.1661 43.0 109.029701 46.0 110.273201 39.0 113.0243 559.0 115.0037 65.0 117.0196 72.0 120.899696 57.0 129.019196 51.0 132.370697 39.0 138.032104 147.0 146.923203 125.0 147.921402 92.0 149.937897 85.0 153.055801 999.0 158.731903 39.0 188.986893 58.0 246.534897 39.0 292.23941 41.0 329.232697 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327086 PEPMASS=652.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 473.3275 Da; putative annotation: N/A; putative formula: C25H48NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096818_n:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327086 SCANS=5547 54.9935 94.0 59.012501 999.0 63.260502 108.0 70.837402 107.0 71.012299 544.0 89.022903 966.0 93.011497 121.0 93.033302 229.0 101.022797 576.0 101.192902 128.0 112.984901 115.0 113.022903 362.0 119.033699 484.0 125.095802 146.0 126.508698 128.0 170.251907 119.0 179.055496 252.0 298.275787 249.0 305.902893 141.0 339.202393 158.0 418.334808 295.0 436.345612 391.0 463.618988 138.0 481.645905 138.0 616.406494 873.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327087 PEPMASS=423.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 242.0167 Da; putative annotation: N/A; putative formula: C10H11O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327087 SCANS=5548 83.013802 75.0 93.034599 111.0 119.050301 31.0 121.029602 11.0 123.045197 10.0 124.016602 57.0 138.032394 31.0 139.040207 37.0 147.911499 12.0 147.921402 14.0 150.032501 14.0 152.011597 117.0 163.0401 13.0 165.019394 57.0 166.027206 436.0 171.006393 13.0 171.045105 12.0 177.019394 15.0 178.027206 41.0 181.050705 999.0 181.059296 15.0 185.022095 21.0 189.055695 47.0 193.050705 187.0 202.078796 136.0 202.095795 21.0 202.100693 16.0 203.0327 101.0 215.034698 22.0 221.043198 96.0 226.063599 22.0 254.058105 19.0 265.03299 15.0 269.082001 19.0 287.09259 820.0 287.105713 12.0 309.074585 245.0 355.080292 32.0 377.062012 101.0 423.069092 30.0 423.108795 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327088 PEPMASS=705.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309012 Chlorogenoquinone (Not validated) (delta mass: 354.0939 Da; putative annotation: N/A; putative formula: C21H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327088 SCANS=5549 87.007401 29.0 93.033302 103.0 109.028198 46.0 111.043701 24.0 133.028305 214.0 134.031799 15.0 135.044098 80.0 137.022995 16.0 149.022903 11.0 155.033707 14.0 161.023499 18.0 173.044693 128.0 177.018402 108.0 179.034302 44.0 191.055298 999.0 192.058701 22.0 215.055405 122.0 307.083588 16.0 321.040588 11.0 339.050201 12.0 351.071899 227.0 352.075806 47.0 353.087494 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327089 PEPMASS=541.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.1527 Da; putative annotation: N/A; putative formula: C16H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327089 SCANS=5550 50.580502 17.0 59.0103 29.0 59.013199 497.0 71.013298 326.0 85.029099 33.0 87.008499 28.0 89.024101 999.0 90.558601 16.0 101.0242 315.0 109.256401 21.0 113.024498 308.0 119.035004 342.0 131.035095 49.0 141.592194 17.0 143.035294 96.0 149.0457 46.0 158.757904 17.0 161.045898 84.0 179.056 200.0 311.092102 130.0 325.109894 22.0 326.115814 288.0 341.139099 484.0 443.536285 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327090 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salidroside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327090 SCANS=5551 51.320499 15.0 51.487202 15.0 58.004601 39.0 59.012501 219.0 59.072201 17.0 65.291199 19.0 70.512497 17.0 71.012497 569.0 72.745399 18.0 72.991798 67.0 83.012497 25.0 85.028099 74.0 87.007301 47.0 89.023102 999.0 90.921898 25.0 90.932297 42.0 91.9198 38.0 91.93 24.0 92.927696 80.0 94.925201 38.0 101.023201 540.0 113.023102 271.0 119.033997 420.0 119.049004 420.0 131.0336 26.0 136.1409 20.0 137.059906 34.0 143.033707 64.0 146.912399 20.0 147.784393 19.0 149.044601 37.0 149.936295 25.0 157.663101 19.0 161.0448 71.0 179.055695 159.0 223.731598 19.0 246.594101 20.0 250.642502 21.0 291.194214 22.0 299.113495 790.0 311.686188 19.0 343.062286 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327091 PEPMASS=367.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 205.0663 Da; putative annotation: N/A; putative formula: C11H12NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327091 SCANS=5552 118.029999 11.0 119.050102 17.0 120.047096 13.0 134.062302 29.0 144.043594 44.0 147.031601 88.0 160.0383 64.0 161.047699 17.0 161.552795 29.0 162.055206 999.0 188.0336 85.0 206.043793 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327092 PEPMASS=623.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 430.1348 Da; putative annotation: N/A; putative formula: C27H19N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327092 SCANS=5553 109.028 12.0 115.054001 21.0 116.927299 18.0 133.028305 23.0 134.036102 22.0 135.0439 21.0 137.0233 42.0 159.044098 158.0 161.0233 72.0 178.026398 16.0 179.034195 17.0 193.049805 999.0 194.053207 30.0 203.034302 146.0 235.060501 56.0 253.050507 15.0 279.029602 32.0 311.056396 13.0 385.071686 32.0 623.120117 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327093 PEPMASS=414.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306553 Aloe-emodin (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_507:scan:7162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327093 SCANS=5554 52.796101 32.0 62.0159 32.0 62.3242 34.0 67.838402 31.0 68.0476 38.0 78.100197 36.0 78.105103 34.0 91.909798 49.0 100.3731 38.0 107.014099 58.0 109.787003 37.0 117.034897 182.0 149.024796 164.0 151.003998 205.0 173.248703 37.0 181.066101 36.0 225.056396 52.0 233.911301 36.0 256.518097 42.0 269.045685 999.0 324.980286 221.0 376.011902 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327094 PEPMASS=411.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.1784 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_61NEG:scan:5897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327094 SCANS=5555 54.745499 25.0 55.209301 28.0 56.461201 30.0 58.5257 28.0 60.942501 26.0 69.7845 29.0 71.014099 69.0 72.993301 37.0 75.009102 44.0 77.897598 27.0 85.027397 32.0 85.029999 484.0 87.929398 29.0 89.025002 31.0 95.014503 199.0 99.009399 127.0 99.222198 28.0 101.025002 34.0 103.004204 41.0 113.0252 848.0 117.020103 33.0 122.795502 25.0 129.736206 30.0 148.774796 29.0 148.783401 45.0 148.8022 54.0 148.811707 35.0 148.821503 28.0 148.829605 24.0 152.996399 31.0 163.059097 27.0 175.026199 106.0 193.037598 59.0 235.172394 999.0 272.314697 27.0 293.215302 54.0 311.225311 207.0 343.251892 765.0 343.274506 50.0 365.2341 141.0 411.152008 70.0 411.188507 66.0 411.214386 53.0 411.240906 225.0 411.279205 266.0 411.315704 157.0 411.348389 38.0 411.388214 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327095 PEPMASS=667.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 488.2627 Da; putative annotation: N/A; putative formula: C27H41N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327095 SCANS=5556 51.215401 36.0 56.7967 36.0 59.0098 55.0 59.012501 748.0 61.677799 37.0 69.811302 98.0 69.815201 103.0 71.012398 378.0 72.991699 43.0 83.6716 44.0 85.028198 54.0 87.961403 38.0 89.023003 198.0 96.7789 59.0 101.023201 200.0 110.974297 165.0 113.023003 89.0 119.0336 109.0 336.718811 48.0 357.896301 47.0 419.140015 41.0 451.205688 44.0 461.22699 39.0 487.252502 225.0 621.624573 51.0 667.20752 57.0 667.319214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327096 PEPMASS=419.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Leu (delta mass: 173.9602 Da; putative annotation: N/A; putative formula: C9H2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327096 SCANS=5557 109.0149 18.0 113.034203 70.0 116.928902 19.0 130.086594 388.0 141.098999 10.0 148.076996 11.0 156.102097 16.0 166.084305 31.0 183.113602 142.0 184.097504 12.0 185.162994 57.0 210.078094 153.0 227.102798 999.0 229.154404 139.0 245.043701 14.0 245.088699 21.0 245.113297 734.0 304.845093 31.0 375.162811 17.0 419.156708 40.0 419.179291 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327097 PEPMASS=342.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ASP-PHE (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_43NEG:scan:3487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327097 SCANS=5558 57.2533 85.0 63.321301 68.0 64.133202 66.0 65.877998 74.0 73.131699 70.0 74.766701 74.0 99.042198 67.0 100.944099 78.0 103.949799 73.0 104.057297 76.0 113.035896 122.0 125.874001 86.0 126.0438 271.0 147.046097 156.0 148.077499 94.0 164.072693 750.0 173.4758 210.0 175.088593 139.0 182.085098 75.0 200.072998 164.0 217.098694 243.0 244.0625 156.0 261.090088 999.0 279.099792 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327098 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 132.0424 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-1-E029_IR002_066:scan:4557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327098 SCANS=5559 55.0895 94.0 59.012199 985.0 59.283298 92.0 71.012299 999.0 73.028 112.0 78.557999 101.0 85.027802 226.0 89.022903 568.0 100.612198 96.0 101.022903 600.0 113.023201 177.0 120.848297 120.0 149.6147 101.0 163.060501 220.0 181.070908 720.0 189.929794 108.0 260.954987 124.0 313.113312 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327099 PEPMASS=623.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.2381 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327099 SCANS=5560 59.0126 458.0 66.8013 96.0 67.838303 504.0 67.842102 183.0 71.012497 447.0 81.902199 94.0 84.054901 103.0 87.007698 130.0 89.0233 846.0 94.446198 100.0 97.0056 126.0 101.023102 394.0 112.984703 105.0 113.023201 338.0 116.697701 86.0 119.034103 327.0 143.034302 143.0 161.044998 166.0 175.039703 173.0 179.055603 276.0 193.050003 168.0 194.052902 104.0 196.247101 105.0 257.140808 153.0 283.483002 93.0 452.438812 111.0 577.288879 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327100 PEPMASS=225.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MW5143500 - 40.0 eV (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_14_Top10_posneg:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327100 SCANS=5561 59.012699 59.0 59.012901 177.0 59.0131 341.0 59.013302 507.0 59.013599 469.0 59.013802 285.0 59.014 115.0 93.034401 46.0 109.028099 87.0 109.028603 206.0 109.029198 335.0 109.029701 378.0 109.030197 261.0 109.0308 137.0 109.0653 48.0 109.065804 58.0 109.066299 50.0 119.0495 59.0 119.050102 116.0 119.050697 102.0 119.0513 49.0 121.028198 111.0 121.028801 206.0 121.029503 287.0 121.030098 243.0 121.030701 146.0 121.031403 58.0 135.043304 56.0 135.044006 130.0 135.0448 208.0 135.045502 213.0 135.046295 138.0 135.046997 66.0 137.058502 91.0 137.059296 292.0 137.059998 527.0 137.060806 729.0 137.0616 615.0 137.062302 368.0 137.063095 140.0 181.047104 93.0 181.048203 340.0 181.049393 670.0 181.050598 999.0 181.051697 925.0 181.052902 575.0 181.054001 253.0 181.055206 68.0 181.058701 61.0 224.916397 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327101 PEPMASS=431.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.1241 Da; putative annotation: N/A; putative formula: C14H17N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327101 SCANS=5562 59.013599 109.0 59.228199 69.0 61.444901 74.0 72.992798 76.0 75.0084 96.0 78.0327 93.0 85.029404 202.0 91.793999 88.0 92.064903 133.0 95.013901 108.0 99.008102 95.0 113.017197 106.0 113.024399 999.0 118.8853 83.0 148.156799 71.0 175.024796 305.0 187.007202 195.0 193.035797 216.0 255.067398 150.0 255.159393 452.0 305.590515 95.0 312.355194 102.0 431.058197 113.0 431.1922 86.0 431.227997 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327102 PEPMASS=717.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of uridine (delta mass: 474.3716 Da; putative annotation: N/A; putative formula: C23H50N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327102 SCANS=5563 61.987 21.0 110.023399 73.0 111.0187 78.0 140.034393 16.0 152.034607 27.0 153.029007 16.0 200.055801 112.0 243.061996 999.0 539.383972 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327103 PEPMASS=591.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 280.0944 Da; putative annotation: N/A; putative formula: C14H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327103 SCANS=5564 50.2999 18.0 53.287701 19.0 63.957199 25.0 66.522301 20.0 71.013199 49.0 77.635201 21.0 78.958504 25.0 82.8955 24.0 83.047401 40.0 83.049698 381.0 85.753799 22.0 89.023903 37.0 93.034302 80.0 94.796097 23.0 96.000099 21.0 97.667503 25.0 105.700401 22.0 109.029297 58.0 112.985497 52.0 121.029297 432.0 121.066002 32.0 135.081406 68.0 147.045303 74.0 149.172897 26.0 160.923004 27.0 161.024597 31.0 161.060898 42.0 169.014297 35.0 174.955994 33.0 189.091995 176.0 204.159698 26.0 205.086899 538.0 205.095901 36.0 206.090607 81.0 249.149796 41.0 253.239502 26.0 274.417908 25.0 285.03949 27.0 300.027893 39.0 305.176605 25.0 306.157288 27.0 311.113892 18.0 311.128906 999.0 311.147186 43.0 312.131805 207.0 327.123505 54.0 331.305695 30.0 364.839813 27.0 589.061584 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327104 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 90.0302 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327104 SCANS=5565 78.959503 201.0 89.023598 26.0 96.969398 999.0 101.025597 102.0 101.456001 19.0 131.035599 42.0 138.980103 82.0 199.005402 78.0 230.852798 28.0 232.854095 626.0 250.860001 44.0 259.014008 15.0 259.024414 237.0 277.04129 15.0 289.033203 63.0 294.790314 48.0 294.809387 253.0 312.812195 114.0 330.829193 34.0 349.050507 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327105 PEPMASS=383.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 181.0224 Da; putative annotation: N/A; putative formula: C4H7NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327105 SCANS=5566 52.9687 13.0 69.320297 12.0 72.993103 19.0 91.825897 15.0 92.209999 13.0 110.457603 14.0 111.045197 12.0 121.272301 12.0 150.636002 13.0 152.598007 14.0 159.802795 11.0 163.112503 12.0 167.220901 12.0 169.155807 11.0 189.091797 30.0 202.078705 999.0 203.082199 140.0 251.091995 17.0 251.127899 20.0 277.106415 14.0 295.118988 18.0 321.097412 27.0 339.071899 30.0 339.109406 47.0 365.051208 20.0 365.088898 38.0 372.532196 13.0 383.060211 118.0 383.100708 355.0 383.136688 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327106 PEPMASS=325.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 236.0533 Da; putative annotation: N/A; putative formula: C8H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327106 SCANS=5567 59.013 74.0 71.012901 54.0 72.992401 26.0 75.007797 47.0 78.958099 37.0 85.028503 75.0 87.007797 62.0 88.039597 88.0 89.016899 26.0 89.023399 999.0 89.0429 31.0 92.927101 28.0 96.968597 29.0 101.023804 35.0 103.003098 31.0 105.018501 40.0 111.007797 24.0 112.984802 82.0 113.023499 313.0 131.034302 63.0 145.013199 42.0 145.061096 89.0 145.097504 60.0 156.998398 280.0 157.011505 330.0 161.063202 27.0 168.998993 23.0 172.994003 25.0 175.024506 30.0 195.050507 248.0 199.009598 70.0 212.939102 24.0 214.957199 30.0 220.991592 310.0 223.008499 29.0 232.951508 40.0 235.006805 56.0 235.045502 179.0 251.077499 357.0 260.992706 46.0 263.002502 35.0 267.071503 125.0 278.943115 44.0 279.004913 52.0 279.048187 59.0 307.068604 34.0 324.963501 25.0 325.004913 77.0 325.082489 65.0 325.120209 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327107 PEPMASS=759.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 448.2103 Da; putative annotation: N/A; putative formula: C17H32N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327107 SCANS=5568 59.012901 17.0 83.049599 298.0 84.053001 11.0 89.023804 16.0 93.034103 60.0 109.029297 41.0 121.029297 300.0 122.0326 14.0 189.091904 93.0 190.095398 17.0 205.0867 513.0 206.090103 57.0 297.148895 16.0 311.128693 999.0 312.132111 195.0 315.159912 113.0 316.163391 19.0 447.201996 334.0 448.205414 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327108 PEPMASS=689.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 362.1941 Da; putative annotation: N/A; putative formula: C17H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:11300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327108 SCANS=5569 53.345798 41.0 71.6436 49.0 83.050003 234.0 109.029602 87.0 112.985703 96.0 114.270599 44.0 121.0298 181.0 127.281898 41.0 147.045197 81.0 157.733597 49.0 169.014297 123.0 179.071304 81.0 183.242798 46.0 203.256897 44.0 205.086807 830.0 206.090393 120.0 240.805893 45.0 286.839996 47.0 288.752197 49.0 291.903015 51.0 327.123596 999.0 327.140991 83.0 328.127014 246.0 446.759308 55.0 499.364105 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327109 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maesopsin (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327109 SCANS=5570 59.013199 25.0 71.013496 22.0 83.013603 23.0 85.029099 40.0 113.024597 87.0 125.024498 468.0 151.003906 35.0 152.011795 31.0 167.035202 35.0 173.060898 26.0 175.025208 11.0 177.056305 26.0 178.998795 67.0 180.006699 26.0 199.077301 34.0 201.055496 75.0 203.035507 23.0 215.072403 67.0 243.066498 153.0 244.069702 11.0 259.061096 952.0 260.064514 44.0 269.045288 116.0 287.056305 999.0 288.058807 61.0 301.072815 47.0 329.0672 101.0 359.078003 13.0 360.072601 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327110 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 240.0632 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327110 SCANS=5571 55.017601 18.0 57.033199 11.0 59.012501 325.0 67.017502 22.0 68.993401 15.0 68.996803 197.0 69.033203 17.0 71.012497 268.0 71.161598 16.0 73.028 33.0 83.012497 18.0 85.028099 59.0 89.023003 81.0 93.033203 28.0 95.048798 46.0 99.007202 15.0 101.023102 289.0 109.027802 14.0 109.0644 130.0 111.043701 28.0 113.022598 24.0 121.027802 29.0 131.033096 11.0 137.022797 14.0 137.059402 191.0 153.054001 29.0 163.059692 62.0 165.017502 19.0 181.049805 105.0 181.070496 999.0 181.083298 14.0 195.065308 107.0 213.076401 45.0 239.055893 84.0 257.065887 28.0 345.119202 15.0 377.145905 34.0 389.110413 64.0 421.13501 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327111 PEPMASS=1085.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricanol (delta mass: 728.3005 Da; putative annotation: N/A; putative formula: C33H48N2O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8361:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327111 SCANS=5572 299.129303 17.0 327.12439 164.0 342.148193 110.0 355.157806 14.0 357.172089 999.0 358.175415 116.0 565.232422 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327112 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B5:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327112 SCANS=5573 59.013199 999.0 63.282902 157.0 69.373001 153.0 71.013397 791.0 85.015503 165.0 89.024002 947.0 109.566498 197.0 113.024498 246.0 119.0345 217.0 159.975998 201.0 175.106796 202.0 179.057205 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327113 PEPMASS=672.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 493.4883 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327113 SCANS=5574 52.376999 27.0 59.014 678.0 59.0158 51.0 69.436203 28.0 71.014 344.0 72.405403 24.0 72.768204 28.0 73.989799 27.0 78.704803 25.0 79.957603 51.0 89.024597 407.0 89.5411 27.0 97.465599 27.0 100.933899 999.0 101.024696 309.0 101.028397 28.0 113.024696 117.0 115.921097 52.0 119.035301 169.0 127.001503 58.0 130.944504 785.0 141.017502 173.0 143.035202 54.0 161.045807 40.0 179.057007 74.0 226.630295 32.0 229.819107 25.0 252.234894 63.0 510.489685 240.0 672.539673 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327114 PEPMASS=754.621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 575.5653 Da; putative annotation: N/A; putative formula: C38H73NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327114 SCANS=5575 59.012699 337.0 70.903503 15.0 71.012703 212.0 73.028397 12.0 85.028603 12.0 87.007698 28.0 89.023399 532.0 95.012802 11.0 101.023598 366.0 113.023697 182.0 119.034302 249.0 125.024002 12.0 131.034393 42.0 143.034698 107.0 149.045395 31.0 161.045395 142.0 179.056 203.0 305.247986 170.0 306.251404 193.0 307.256714 110.0 308.267303 26.0 309.278198 33.0 311.295197 41.0 333.27951 83.0 334.282715 48.0 335.286285 29.0 464.319 10.0 465.317108 16.0 466.323303 13.0 592.567871 156.0 754.624817 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327115 PEPMASS=333.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G11_650:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327115 SCANS=5576 57.585201 68.0 59.0131 116.0 63.9874 61.0 71.013199 107.0 77.492798 81.0 82.746201 74.0 86.1968 75.0 89.023903 99.0 99.925499 82.0 101.024101 127.0 107.742302 78.0 116.928299 999.0 118.923897 189.0 124.610397 75.0 181.071701 969.0 233.946793 84.0 256.633301 81.0 270.036011 90.0 311.626801 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327116 PEPMASS=432.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 217.0053 Da; putative annotation: N/A; putative formula: C8H11NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_62NEG:scan:4826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327116 SCANS=5577 147.003494 13.0 195.004898 13.0 215.011505 999.0 294.969208 53.0 352.060486 117.0 432.018097 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327117 PEPMASS=570.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 391.8379 Da; putative annotation: N/A; putative formula: C5H-1O15P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327117 SCANS=5578 58.989799 21.0 59.013802 416.0 59.015499 20.0 71.014 340.0 73.029602 50.0 87.009003 171.0 88.980202 31.0 89.024597 846.0 89.067802 25.0 91.939301 18.0 95.014099 21.0 97.029404 18.0 101.024597 389.0 101.028099 27.0 112.985802 241.0 113.024597 253.0 119.035202 183.0 125.024498 35.0 127.001404 28.0 128.045303 18.0 131.035202 61.0 139.001602 20.0 143.035202 143.0 149.045807 35.0 153.016998 88.0 156.030197 17.0 161.045898 177.0 162.968399 57.0 165.017105 50.0 178.929703 25.0 179.056503 999.0 179.065506 38.0 179.179901 22.0 179.187607 20.0 214.808807 126.0 221.067001 479.0 243.048798 261.0 252.936996 69.0 263.078796 20.0 273.059601 47.0 281.088196 26.0 298.94339 23.0 303.071014 25.0 304.120605 35.0 320.92511 46.0 323.100006 36.0 341.109802 34.0 503.121796 30.0 503.162415 472.0 525.142578 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327118 PEPMASS=549.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.7851 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327118 SCANS=5579 50.387501 18.0 51.279301 18.0 59.0121 35.0 59.013802 459.0 60.017101 64.0 71.014 342.0 72.017303 54.0 73.029503 37.0 78.721001 20.0 79.577202 21.0 80.167603 17.0 83.387497 19.0 85.029503 26.0 87.008904 155.0 88.012299 36.0 88.979698 18.0 89.024597 999.0 89.0681 21.0 90.027901 156.0 101.024498 440.0 101.028198 32.0 102.027901 95.0 103.760101 20.0 112.216301 24.0 112.985802 43.0 113.024597 236.0 114.028 65.0 119.035202 167.0 120.038498 56.0 125.024597 25.0 131.035202 76.0 143.035294 111.0 144.038895 44.0 149.045807 63.0 161.045898 174.0 162.049393 77.0 179.056396 835.0 180.059906 287.0 188.891205 21.0 221.067001 355.0 222.070496 232.0 250.036194 19.0 250.067703 19.0 274.623291 21.0 282.091614 25.0 324.101196 22.0 341.109009 25.0 342.114014 31.0 503.160797 44.0 504.165497 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327119 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 158.0574 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327119 SCANS=5580 83.050102 43.0 109.029404 29.0 111.045097 52.0 121.029404 354.0 123.045097 63.0 137.024399 89.0 155.035004 150.0 202.078796 19.0 405.119293 74.0 421.114105 13.0 527.155518 999.0 527.194092 10.0 573.161377 37.0 639.208496 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327120 PEPMASS=405.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 97.8827 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327120 SCANS=5581 59.017399 25.0 87.0084 752.0 96.960197 733.0 98.059898 118.0 119.0383 55.0 126.056 37.0 170.046204 431.0 210.031906 58.0 220.078506 48.0 290.082489 37.0 290.096191 37.0 308.099213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327121 PEPMASS=400.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 171.0017 Da; putative annotation: N/A; putative formula: C5H6N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327121 SCANS=5582 78.958099 306.0 96.960297 131.0 96.970901 752.0 138.980392 125.0 211.001495 459.0 212.007202 424.0 229.013504 999.0 230.007797 802.0 230.020004 886.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327122 PEPMASS=351.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327122 SCANS=5583 65.039597 16.0 69.0345 16.0 71.013802 12.0 81.0345 69.0 99.045197 14.0 108.021698 46.0 109.029503 454.0 127.0401 665.0 127.048599 14.0 159.029907 11.0 171.029999 999.0 171.037903 15.0 171.043304 16.0 202.078796 103.0 202.0961 19.0 202.100601 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327123 PEPMASS=545.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 42.009 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:8112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327123 SCANS=5584 55.018501 77.0 57.034199 60.0 58.005699 60.0 59.013599 748.0 59.017101 22.0 60.575699 18.0 67.938004 15.0 69.034302 32.0 71.009102 21.0 71.013702 880.0 71.017502 18.0 72.993103 133.0 73.029404 168.0 75.008698 17.0 76.118301 16.0 81.034203 33.0 83.013603 255.0 85.029297 287.0 87.0084 162.0 89.0242 557.0 89.030502 23.0 95.013603 110.0 97.029404 110.0 99.008797 70.0 101.0242 640.0 111.0084 24.0 113.015701 27.0 113.0242 422.0 115.039902 28.0 119.025299 22.0 119.034698 284.0 125.023903 65.0 131.034698 71.0 143.034607 214.0 149.044998 35.0 155.034103 20.0 159.029999 20.0 161.045303 554.0 179.037704 26.0 179.055801 593.0 203.056 26.0 221.066406 999.0 221.086197 17.0 263.076996 150.0 281.087799 44.0 317.088196 74.0 365.108612 115.0 383.119202 54.0 466.0271 15.0 545.171021 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327124 PEPMASS=370.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 42.8966 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327124 SCANS=5585 54.075802 71.0 55.277901 54.0 60.174 54.0 61.490002 59.0 62.7192 55.0 64.016998 60.0 64.677803 56.0 67.462601 55.0 80.300201 70.0 83.049896 698.0 89.024101 99.0 90.739197 74.0 91.913902 131.0 94.095299 62.0 107.397102 63.0 109.029297 201.0 121.029602 832.0 135.045303 118.0 145.029602 103.0 146.037201 139.0 147.044907 88.0 147.621307 74.0 151.003693 96.0 161.061005 289.0 163.040497 105.0 165.019302 142.0 166.0271 507.0 175.0401 80.0 176.048004 92.0 187.076294 195.0 203.071396 749.0 205.086899 819.0 231.067398 76.0 249.041 82.0 250.064407 79.0 251.696396 81.0 276.350494 74.0 299.00769 239.0 300.015411 210.0 300.999512 173.0 309.999298 105.0 325.108398 999.0 326.110687 107.0 327.122986 316.0 368.398285 68.0 369.027191 80.0 370.020294 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327125 PEPMASS=442.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 119.956 Da; putative annotation: N/A; putative formula: N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327125 SCANS=5586 59.012199 21.0 67.410301 17.0 71.760498 20.0 78.957497 805.0 96.958504 63.0 96.968002 494.0 111.018402 35.0 124.0056 186.0 128.033096 31.0 133.013 28.0 138.742203 21.0 138.9785 51.0 150.978394 57.0 151.983002 29.0 154.012695 81.0 171.005402 24.0 183.866501 25.0 198.916504 89.0 210.999695 168.0 243.022705 27.0 258.298706 21.0 280.020111 63.0 323.026001 999.0 345.008698 44.0 382.842194 21.0 442.979889 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327126 PEPMASS=527.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.1887 Da; putative annotation: N/A; putative formula: C19H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF40_NEG:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327126 SCANS=5587 52.0229 31.0 55.018002 35.0 57.630299 34.0 71.0131 82.0 75.008102 54.0 75.818802 34.0 79.672798 33.0 85.0289 281.0 87.008003 66.0 95.0131 109.0 99.007797 85.0 103.002998 51.0 113.019501 51.0 113.023697 796.0 115.002899 53.0 117.018402 72.0 149.789398 37.0 151.038803 77.0 152.0466 40.0 158.975998 35.0 167.033905 68.0 173.470398 151.0 175.023605 194.0 179.256699 33.0 182.057007 59.0 206.111603 35.0 243.137207 91.0 260.140289 136.0 275.16391 281.0 275.967896 33.0 278.380798 30.0 319.153198 306.0 335.149109 54.0 335.544586 34.0 336.156403 96.0 351.179413 335.0 426.62561 31.0 527.210388 999.0 527.280823 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327127 PEPMASS=575.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 326.2825 Da; putative annotation: N/A; putative formula: C20H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:4068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327127 SCANS=5588 78.958 64.0 86.023697 141.0 88.039398 15.0 102.984398 10.0 109.075996 11.0 120.011497 208.0 127.0504 17.0 127.076897 12.0 127.0868 138.0 128.034393 999.0 153.066605 72.0 171.076797 504.0 179.045303 14.0 197.055695 10.0 213.033798 13.0 215.067993 34.0 219.174393 26.0 231.0448 68.0 249.054993 239.0 283.264404 25.0 313.274994 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327128 PEPMASS=356.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 221.0901 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327128 SCANS=5589 59.012798 15.0 59.013302 19.0 59.013699 14.0 71.012299 13.0 71.012901 24.0 71.013496 34.0 71.014 28.0 71.014603 16.0 72.991402 30.0 72.991997 59.0 72.992599 89.0 72.993202 85.0 72.993797 54.0 72.9944 24.0 75.005096 11.0 75.005699 15.0 75.006302 43.0 75.006897 144.0 75.0075 302.0 75.008202 470.0 75.008797 480.0 75.009399 312.0 75.010002 153.0 75.010597 41.0 75.0112 11.0 89.023903 12.0 89.024696 13.0 117.017197 18.0 117.018402 31.0 117.0196 36.0 117.020798 25.0 117.022003 13.0 135.020599 14.0 135.022095 19.0 135.023605 33.0 135.025101 112.0 135.026596 372.0 135.028107 696.0 135.029602 999.0 135.031097 883.0 135.032501 542.0 135.033997 227.0 135.035507 63.0 135.037003 23.0 135.038498 20.0 135.039993 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327129 PEPMASS=937.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 626.2589 Da; putative annotation: N/A; putative formula: C31H38N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3313:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327129 SCANS=5590 114.869202 39.0 121.029701 88.0 147.084793 41.0 153.339203 40.0 185.059998 22.0 189.095901 196.0 202.051895 36.0 205.090897 346.0 307.806091 21.0 309.116302 117.0 310.116302 21.0 311.130005 999.0 312.13031 111.0 459.165985 122.0 460.179504 42.0 461.178009 139.0 829.192322 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327130 PEPMASS=771.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3311:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327130 SCANS=5591 151.000504 40.0 185.068802 50.0 224.479797 17.0 243.030304 75.0 244.042297 30.0 255.027695 155.0 271.026215 122.0 273.033203 37.0 300.028198 532.0 300.116486 15.0 301.036011 549.0 463.087891 23.0 605.5849 22.0 606.130127 40.0 607.266174 32.0 609.148804 999.0 609.283875 31.0 610.022827 22.0 610.162109 36.0 610.682312 21.0 611.959412 20.0 622.692322 24.0 652.157776 24.0 704.277893 43.0 771.179077 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327131 PEPMASS=513.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.2102 Da; putative annotation: N/A; putative formula: C20H34S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327131 SCANS=5592 57.028198 50.0 59.013302 50.0 66.340202 27.0 71.013496 40.0 75.008499 74.0 85.029404 138.0 87.008698 32.0 95.013496 43.0 99.0084 59.0 103.003601 43.0 113.0243 604.0 129.018707 34.0 150.068207 47.0 152.3853 31.0 157.086594 123.0 164.693405 24.0 175.024506 242.0 179.107407 108.0 269.176514 55.0 301.814392 31.0 319.191711 31.0 336.193207 98.0 337.201904 813.0 445.205597 48.0 513.233093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327132 PEPMASS=596.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 384.1062 Da; putative annotation: N/A; putative formula: C20H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327132 SCANS=5593 79.956902 40.0 80.964996 41.0 92.064499 12.0 212.002396 999.0 213.999298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327133 PEPMASS=765.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 574.2037 Da; putative annotation: N/A; putative formula: C26H26N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327133 SCANS=5594 56.2962 43.0 57.033401 117.0 59.618999 52.0 61.664101 44.0 65.969398 52.0 67.199799 40.0 68.167099 41.0 71.458199 46.0 74.253403 47.0 80.824699 55.0 85.028397 981.0 88.857903 47.0 116.354103 42.0 129.018295 82.0 145.884293 48.0 147.028702 265.0 163.038803 59.0 191.018906 999.0 209.029404 261.0 213.001007 556.0 231.011597 239.0 299.018585 54.0 318.393585 51.0 333.060913 51.0 355.066589 180.0 377.049286 461.0 379.281097 47.0 403.493103 50.0 452.214996 54.0 559.934692 54.0 750.198303 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327134 PEPMASS=563.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 372.084 Da; putative annotation: N/A; putative formula: C11H20N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327134 SCANS=5595 56.0718 37.0 57.0336 88.0 59.012798 38.0 61.644798 34.0 65.109299 34.0 69.707901 33.0 71.266899 33.0 75.360497 35.0 77.181198 34.0 79.575302 41.0 81.502602 36.0 82.187599 30.0 85.028397 999.0 86.010201 42.0 87.007599 36.0 92.245399 33.0 95.228699 33.0 103.837601 37.0 106.721901 40.0 108.722504 38.0 114.7715 39.0 129.018295 174.0 133.028595 68.0 135.044098 51.0 141.216293 34.0 143.952499 39.0 147.029205 124.0 175.130707 34.0 177.018707 45.0 178.253296 37.0 188.019501 38.0 191.018997 893.0 193.049896 327.0 207.431305 42.0 209.029602 564.0 215.613297 60.0 215.626007 118.0 254.333496 38.0 262.714111 34.0 303.491608 46.0 303.511505 61.0 327.218414 68.0 416.687012 35.0 471.154114 56.0 495.190796 65.0 560.787109 39.0 563.102722 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327135 PEPMASS=1020.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 822.4463 Da; putative annotation: N/A; putative formula: C42H62N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327135 SCANS=5596 71.023598 58.0 80.049103 12.0 81.033203 76.0 82.028397 370.0 83.049004 12.0 84.007599 10.0 84.043999 33.0 85.028 43.0 92.049103 59.0 94.028397 121.0 95.012398 13.0 98.010696 16.0 98.059799 14.0 107.036201 47.0 108.043999 838.0 109.028 26.0 110.0233 30.0 110.0597 50.0 111.0438 17.0 112.039001 247.0 124.039001 64.0 126.054604 56.0 134.0233 12.0 136.039001 999.0 139.086395 18.0 141.065308 16.0 150.029602 15.0 151.086395 48.0 177.102402 26.0 198.039902 207.0 226.155594 84.0 264.171387 33.0 425.2565 41.0 474.308685 13.0 652.419678 136.0 821.451111 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327136 PEPMASS=545.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.2626 Da; putative annotation: N/A; putative formula: C16H34N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_113NEG:scan:5263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327136 SCANS=5597 61.988499 25.0 71.014099 35.0 72.993401 13.0 75.009003 31.0 85.030098 148.0 89.024902 14.0 95.014503 75.0 97.487198 11.0 97.860802 10.0 99.0093 43.0 103.004097 20.0 113.025299 453.0 115.004303 15.0 117.019997 20.0 129.020004 14.0 141.877502 11.0 150.039597 77.0 152.022797 11.0 152.028595 118.0 153.957703 15.0 166.142105 12.0 173.473907 25.0 175.026306 205.0 193.037094 58.0 209.432602 13.0 230.120605 12.0 262.048798 357.0 300.668793 11.0 306.038788 17.0 431.071503 13.0 482.072693 151.0 545.291687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327137 PEPMASS=340.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100536 Cytidine|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_1:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327137 SCANS=5598 55.714401 25.0 56.911999 26.0 59.612301 26.0 60.1451 23.0 74.777603 28.0 81.044197 50.0 91.028397 29.0 109.039101 999.0 109.0467 44.0 110.034302 183.0 122.8638 26.0 133.174301 29.0 152.045303 155.0 174.467896 31.0 242.078995 247.0 248.973907 177.0 265.723602 34.0 308.598785 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327138 PEPMASS=554.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyldihydrosphingosine (delta mass: 212.2141 Da; putative annotation: N/A; putative formula: C14H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327138 SCANS=5599 57.032902 37.0 58.028198 52.0 59.012299 70.0 60.985699 51.0 76.843002 38.0 81.208199 36.0 84.0439 996.0 88.440498 41.0 100.039101 220.0 100.084702 37.0 126.7556 42.0 188.647003 46.0 239.237198 253.0 294.279785 255.0 296.259094 62.0 300.289703 92.0 310.274414 236.0 328.285492 339.0 342.3013 999.0 363.171814 47.0 428.23761 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327139 PEPMASS=611.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 284.0535 Da; putative annotation: N/A; putative formula: C15H13N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327139 SCANS=5600 59.013199 83.0 60.047901 57.0 60.920399 58.0 61.985401 54.0 63.938999 55.0 73.088402 58.0 74.951202 65.0 76.703499 58.0 80.917297 65.0 83.049896 193.0 84.975899 58.0 85.101501 56.0 91.667099 59.0 95.6213 65.0 102.991798 71.0 119.239502 62.0 119.6586 65.0 121.029701 268.0 139.220901 63.0 148.603104 76.0 169.014694 133.0 179.071396 74.0 202.199295 78.0 205.087097 558.0 267.38501 69.0 282.715088 68.0 311.129395 363.0 327.124115 999.0 327.140991 47.0 461.124908 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327140 PEPMASS=609.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 298.0897 Da; putative annotation: N/A; putative formula: C8H14N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:8451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327140 SCANS=5601 51.2719 72.0 51.985298 70.0 54.5425 75.0 57.567402 87.0 59.013 79.0 71.0131 121.0 83.049599 463.0 85.5616 79.0 88.987701 76.0 89.023903 162.0 93.807701 82.0 104.010597 77.0 109.029297 88.0 112.986 120.0 116.928398 999.0 117.928398 140.0 118.441498 76.0 120.749496 81.0 121.029404 405.0 129.963593 80.0 131.034607 98.0 132.075195 115.0 147.045197 207.0 148.162796 89.0 169.014297 141.0 189.0923 209.0 205.086807 804.0 206.089798 160.0 209.176804 95.0 301.035004 178.0 311.129211 313.0 327.12381 946.0 328.128204 268.0 365.392914 88.0 378.230591 85.0 380.092194 101.0 389.579407 103.0 606.194519 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327141 PEPMASS=619.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 292.1155 Da; putative annotation: N/A; putative formula: C12H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:9655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327141 SCANS=5602 62.504501 68.0 68.202904 50.0 69.302399 66.0 76.386902 57.0 83.049599 178.0 84.411301 59.0 89.024101 80.0 94.342499 65.0 109.029404 80.0 111.045097 66.0 121.029404 248.0 127.076698 76.0 147.045502 82.0 155.545898 73.0 165.055801 86.0 169.014206 71.0 179.071198 75.0 181.337799 60.0 194.048096 61.0 203.0737 58.0 205.086899 692.0 206.090103 72.0 215.266006 66.0 286.753204 78.0 287.275391 53.0 289.722412 59.0 327.12381 999.0 328.127411 215.0 337.886597 66.0 342.316193 63.0 552.456604 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327142 PEPMASS=653.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 324.1055 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:9808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327142 SCANS=5603 51.3535 122.0 51.989799 94.0 53.516102 98.0 54.0868 86.0 55.7729 85.0 61.368 103.0 64.444504 93.0 65.030296 93.0 65.1343 109.0 76.793701 103.0 80.389397 110.0 91.914101 257.0 109.029198 129.0 112.985603 145.0 125.024399 173.0 137.024506 138.0 150.839005 103.0 154.268097 119.0 161.024002 131.0 169.014297 379.0 174.108307 107.0 179.475204 110.0 185.981598 113.0 187.547607 105.0 192.069901 133.0 197.776306 111.0 204.3508 137.0 207.102997 198.0 209.032303 111.0 329.139893 999.0 330.142914 308.0 331.155792 349.0 418.666901 157.0 506.184692 168.0 542.1073 125.0 564.609985 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327143 PEPMASS=839.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 114.0108 Da; putative annotation: N/A; putative formula: C8H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327143 SCANS=5604 99.005699 31.0 101.023499 37.0 112.987 99.0 141.017502 36.0 143.046295 40.0 145.303299 21.0 171.065903 18.0 191.066895 39.0 212.1064 34.0 213.033798 20.0 233.062698 51.0 248.078506 20.0 255.694397 31.0 256.097992 27.0 281.155701 52.0 290.724701 24.0 299.165192 153.0 300.032196 37.0 300.164795 18.0 301.17041 26.0 303.128387 15.0 321.151611 206.0 347.023407 36.0 348.356415 31.0 378.625793 18.0 383.02771 35.0 390.241791 29.0 391.139893 41.0 435.176605 19.0 443.214996 21.0 461.225311 117.0 465.196014 65.0 480.199707 13.0 483.207001 149.0 575.238098 19.0 593.264771 178.0 594.290283 54.0 597.229187 249.0 615.241272 151.0 615.33783 21.0 634.917786 12.0 725.304871 979.0 726.31427 71.0 746.277283 18.0 746.73468 21.0 747.283386 999.0 747.545898 13.0 748.2901 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327144 PEPMASS=859.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 430.155 Da; putative annotation: N/A; putative formula: C23H27O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8242:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327144 SCANS=5605 99.0438 132.0 101.023201 48.0 113.023003 20.0 123.044998 44.0 125.024101 18.0 161.044098 254.0 165.053894 11.0 221.066101 78.0 261.098785 101.0 285.097809 13.0 429.139587 999.0 430.143799 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327145 PEPMASS=383.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 57.9339 Da; putative annotation: N/A; putative formula: CH-2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:16115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327145 SCANS=5606 119.052002 12.0 183.011597 303.0 184.026596 49.0 197.019897 15.0 197.036804 10.0 325.184387 999.0 383.150696 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327146 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 84.0215 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_28_HILICneg:scan:14266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327146 SCANS=5607 41.808102 44.0 44.998402 47.0 55.138 45.0 56.534302 46.0 59.013901 860.0 60.017399 73.0 71.013901 436.0 72.017097 82.0 73.029602 402.0 74.033203 49.0 80.579903 42.0 83.014198 96.0 85.029503 115.0 86.033203 45.0 87.009003 54.0 89.024498 675.0 90.027496 71.0 97.0298 263.0 98.032898 71.0 101.024498 723.0 101.034698 62.0 102.027901 142.0 113.0242 373.0 114.028397 66.0 116.192299 48.0 119.035202 290.0 125.024902 63.0 131.847397 47.0 141.187195 45.0 143.035797 144.0 161.045898 999.0 162.049301 312.0 179.056 518.0 180.059799 167.0 221.066605 547.0 222.070908 238.0 263.077393 107.0 264.082214 109.0 281.090515 105.0 282.092987 53.0 341.109192 53.0 342.113495 75.0 383.120392 396.0 384.122986 569.0 425.129395 55.0 426.13681 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327147 PEPMASS=316.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Gly-Val (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327147 SCANS=5608 72.009499 13.0 92.731697 13.0 96.010399 17.0 115.088799 27.0 116.072899 967.0 125.072601 58.0 127.088303 20.0 129.104095 499.0 155.082108 322.0 162.481293 15.0 186.123596 26.0 198.056702 15.0 221.291794 13.0 222.987396 12.0 228.171402 337.0 257.972504 16.0 263.627014 14.0 272.162109 999.0 281.113495 17.0 316.188812 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327148 PEPMASS=292.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 117.0036 Da; putative annotation: N/A; putative formula: C7H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-3_IR002__141:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327148 SCANS=5609 57.032799 42.0 58.506802 21.0 58.8885 23.0 59.0121 51.0 61.986599 531.0 66.417198 21.0 69.0327 34.0 71.012199 213.0 72.991402 576.0 73.027802 734.0 83.012199 108.0 85.027702 614.0 89.292198 22.0 91.828102 24.0 95.0121 50.0 99.007004 149.0 101.022797 118.0 103.038101 47.0 111.577698 22.0 113.022797 999.0 123.071198 26.0 129.017807 212.0 131.0336 511.0 143.990707 23.0 157.012802 99.0 157.969299 228.0 158.005493 40.0 168.762695 25.0 175.023407 328.0 195.057999 31.0 207.050293 333.0 291.811005 28.0 292.028503 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327149 PEPMASS=446.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 234.9024 Da; putative annotation: N/A; putative formula: C9HNO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_F1-F12_NEG:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327149 SCANS=5610 62.0462 11.0 79.956902 129.0 80.964699 178.0 132.044907 89.0 171.0867 10.0 173.521194 229.0 174.955307 106.0 211.985001 15.0 212.001602 999.0 213.006393 47.0 235.4767 11.0 247.699005 10.0 332.674896 12.0 364.592804 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327150 PEPMASS=178.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 89.9251 Da; putative annotation: N/A; putative formula: CO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-3-E150_IR002__096:scan:6309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327150 SCANS=5611 55.0172 18.0 58.004398 60.0 59.0121 999.0 71.0121 691.0 72.991096 35.0 73.027901 17.0 83.012199 27.0 85.027802 56.0 87.007103 50.0 89.022697 226.0 95.012299 25.0 96.958397 665.0 101.022697 146.0 113.022598 64.0 134.959305 160.0 136.938507 163.0 178.949402 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327151 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 123.1148 Da; putative annotation: N/A; putative formula: C7H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327151 SCANS=5612 59.014 11.0 60.830101 11.0 67.031097 12.0 69.056297 11.0 106.883698 10.0 113.773903 11.0 129.746994 11.0 130.837296 11.0 139.076599 11.0 143.936295 11.0 148.953796 11.0 152.4534 13.0 152.575302 11.0 152.676804 15.0 152.684998 13.0 157.622803 14.0 159.551193 12.0 186.036102 11.0 199.920593 12.0 202.078796 999.0 203.082199 152.0 205.493805 10.0 243.423004 10.0 256.594513 11.0 263.202301 12.0 281.211395 23.0 303.304108 11.0 307.191986 29.0 325.1828 254.0 325.203613 80.0 325.23761 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327152 PEPMASS=399.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 197.006 Da; putative annotation: N/A; putative formula: C8H8NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327152 SCANS=5613 56.559502 10.0 58.5495 11.0 59.013699 25.0 64.3713 11.0 67.821503 11.0 72.993103 14.0 85.029602 17.0 90.6838 11.0 96.165298 11.0 112.172699 11.0 126.823303 11.0 149.051895 11.0 151.077606 12.0 161.097198 12.0 166.7276 12.0 175.273697 10.0 199.742493 11.0 202.068604 11.0 202.078796 999.0 203.082306 128.0 205.123398 27.0 215.570999 14.0 219.103607 13.0 231.1026 11.0 249.112396 23.0 267.124115 20.0 292.1716 12.0 293.103088 26.0 311.078186 13.0 321.083801 28.0 337.091095 20.0 337.128204 17.0 353.143799 26.0 355.067505 16.0 355.103699 73.0 355.139801 18.0 381.05249 11.0 381.083801 35.0 381.119507 23.0 399.055603 30.0 399.093903 329.0 399.132111 230.0 399.165588 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327153 PEPMASS=393.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 197.0677 Da; putative annotation: N/A; putative formula: C9H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_F1-F12_NEG:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327153 SCANS=5614 105.686897 10.0 107.049698 18.0 109.0289 130.0 122.036697 185.0 123.044502 58.0 134.060501 66.0 135.038498 25.0 135.044403 901.0 135.063599 11.0 136.047897 43.0 138.728302 10.0 146.882599 12.0 150.055298 10.0 152.070908 133.0 173.523697 154.0 179.034103 575.0 180.037506 16.0 196.050095 20.0 196.060699 999.0 196.071198 15.0 197.064194 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327154 PEPMASS=837.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.3349 Da; putative annotation: N/A; putative formula: C33H50N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:7734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327154 SCANS=5615 59.012199 89.0 72.991501 273.0 76.542198 62.0 80.963699 216.0 83.332802 72.0 85.028 327.0 86.867897 70.0 92.109802 441.0 95.012199 166.0 103.065399 74.0 103.608101 64.0 105.017502 122.0 110.382797 63.0 113.023003 999.0 123.611397 75.0 175.023804 263.0 193.034607 132.0 225.007202 161.0 232.826508 80.0 381.980011 81.0 399.388611 73.0 708.028503 99.0 743.111023 89.0 837.482971 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327155 PEPMASS=725.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 516.0926 Da; putative annotation: N/A; putative formula: C26H20N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:5248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327155 SCANS=5616 60.506401 64.0 70.394096 54.0 85.027901 636.0 86.177803 67.0 92.1063 110.0 92.112198 146.0 100.609497 65.0 108.641998 65.0 111.007401 123.0 129.018097 118.0 147.028595 89.0 173.008606 100.0 183.089005 69.0 191.018906 459.0 209.029907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327156 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 25.0163 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327156 SCANS=5617 55.834301 13.0 61.898998 12.0 82.073097 13.0 89.383499 13.0 112.692101 12.0 130.983597 32.0 134.423004 13.0 152.335907 12.0 152.475906 13.0 158.979095 74.0 180.913101 23.0 183.113495 31.0 183.140198 13.0 202.061707 17.0 202.078705 999.0 203.082306 121.0 209.092697 34.0 224.451401 12.0 226.800797 33.0 227.092194 22.0 227.104507 55.0 227.129105 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327157 PEPMASS=301.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine (delta mass: 57.9602 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327157 SCANS=5618 56.801998 28.0 108.088203 28.0 110.0252 62.0 111.020103 32.0 125.035896 64.0 129.925003 43.0 133.1689 29.0 140.035507 77.0 153.016998 40.0 153.031097 999.0 154.115707 33.0 154.604797 32.0 156.896103 42.0 165.031296 33.0 166.912598 33.0 178.292297 49.0 183.042007 111.0 184.926804 79.0 243.063797 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327158 PEPMASS=483.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.0734 Da; putative annotation: N/A; putative formula: C16H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327158 SCANS=5619 71.015198 42.0 73.029503 84.0 85.029404 100.0 87.008797 422.0 89.024902 42.0 95.012901 19.0 103.0401 150.0 113.023399 235.0 128.036499 11.0 157.014603 142.0 175.0242 999.0 180.064697 126.0 263.082397 144.0 403.115997 198.0 423.077789 41.0 439.1138 41.0 465.119507 106.0 483.066986 32.0 483.080414 65.0 483.116394 444.0 483.191406 65.0 483.200714 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327159 PEPMASS=490.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid sulfate (delta mass: 229.9848 Da; putative annotation: N/A; putative formula: C3H6N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327159 SCANS=5620 79.957603 23.0 80.962898 10.0 96.960503 34.0 124.006302 13.0 125.021202 45.0 135.044403 91.0 161.027695 77.0 181.051102 355.0 206.996399 129.0 249.112793 27.0 249.123306 32.0 261.007385 999.0 262.999115 85.0 268.038208 66.0 269.048706 276.0 275.099609 207.0 383.025391 34.0 411.027802 12.0 411.154205 455.0 431.093811 126.0 473.325287 57.0 490.987 199.0 491.109009 347.0 491.141815 64.0 491.161987 487.0 491.231598 186.0 491.27771 148.0 491.316498 180.0 491.339905 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327160 PEPMASS=671.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 480.0903 Da; putative annotation: N/A; putative formula: C21H20O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327160 SCANS=5621 51.425098 12.0 51.7062 11.0 57.033901 112.0 59.013199 28.0 71.013298 36.0 72.992699 18.0 78.958603 23.0 83.013702 24.0 84.0215 39.0 85.029198 938.0 88.631599 14.0 121.463097 13.0 126.522598 14.0 147.029297 34.0 151.003296 52.0 152.996201 30.0 158.318802 17.0 178.998596 40.0 191.019806 999.0 214.0271 47.0 242.022903 48.0 255.233505 22.0 259.024506 40.0 270.017487 90.0 271.024902 258.0 287.020386 188.0 316.022705 379.0 340.096008 15.0 385.39389 17.0 387.969788 19.0 479.083405 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327161 PEPMASS=483.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 142.0248 Da; putative annotation: N/A; putative formula: C10H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF76_NEG:scan:3761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327161 SCANS=5622 71.013298 48.0 89.023804 106.0 101.023697 73.0 113.023804 58.0 114.0186 19.0 119.034302 55.0 131.033997 11.0 141.016098 858.0 143.034103 28.0 161.044495 26.0 179.055206 70.0 341.107391 999.0 363.089111 60.0 423.110199 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327162 PEPMASS=425.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-U - 40.0 eV (delta mass: 243.9673 Da; putative annotation: N/A; putative formula: C8H4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327162 SCANS=5623 50.041401 13.0 69.009499 386.0 79.018097 21.0 79.957497 41.0 83.025497 150.0 96.021004 204.0 99.9263 72.0 107.4412 18.0 110.037498 32.0 114.9375 97.0 121.066704 18.0 122.025002 32.0 130.932297 64.0 137.024399 39.0 138.031906 454.0 139.035706 25.0 181.037598 999.0 182.041397 81.0 202.979507 19.0 209.704193 18.0 214.617401 19.0 269.970215 91.0 273.484314 20.0 285.964508 85.0 425.003204 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327163 PEPMASS=510.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 344.0693 Da; putative annotation: N/A; putative formula: C22H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327163 SCANS=5624 64.452003 36.0 64.696098 42.0 66.713402 37.0 67.487099 35.0 72.947403 40.0 73.878799 38.0 79.957603 298.0 93.035202 79.0 106.043503 213.0 108.022598 61.0 110.959702 42.0 133.054306 203.0 145.063095 69.0 148.077896 999.0 149.081299 104.0 194.127304 40.0 217.648499 49.0 222.524307 46.0 222.6633 49.0 223.371201 42.0 246.044693 610.0 247.047501 60.0 302.550812 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327164 PEPMASS=196.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 44.9917 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327164 SCANS=5625 71.014099 172.0 72.017403 37.0 73.0298 14.0 75.009102 14.0 83.014297 12.0 85.030098 21.0 86.033401 11.0 87.009499 12.0 89.025101 191.0 90.028503 41.0 101.025398 262.0 102.028801 12.0 113.025803 30.0 114.0289 13.0 119.035797 48.0 131.0354 33.0 133.051102 19.0 149.044907 22.0 151.060593 999.0 160.841202 34.0 195.809692 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327165 PEPMASS=215.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Methyladenine (delta mass: 67.0079 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:5031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327165 SCANS=5626 57.975101 220.0 65.014099 122.0 66.0093 666.0 66.017303 58.0 67.012703 122.0 79.017303 137.0 80.020699 46.0 90.009804 164.0 91.013 92.0 92.025597 180.0 93.028603 88.0 98.338898 39.0 101.736702 39.0 105.020401 45.0 106.028801 250.0 107.025002 72.0 107.031303 122.0 107.036499 203.0 108.033302 71.0 108.039803 138.0 117.020897 329.0 118.016899 61.0 118.024101 315.0 119.864502 37.0 132.031693 999.0 133.0354 845.0 134.043701 225.0 135.010406 53.0 135.050705 84.0 146.898193 39.0 155.012604 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327166 PEPMASS=1032.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 147.3831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6083:QExHF_NM_MSC_D0_control_00596:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327166 SCANS=5627 152.995804 43.0 172.955795 19.0 181.966003 67.0 210.869003 54.0 210.875198 43.0 218.944199 18.0 223.001297 42.0 241.011993 135.0 255.233093 34.0 259.243195 16.0 261.280396 18.0 261.32019 19.0 268.616089 20.0 271.004089 45.0 279.233002 50.0 283.264404 159.0 303.233093 245.0 321.263092 18.0 324.259094 17.0 419.256805 130.0 509.819885 22.0 549.032288 20.0 581.309814 129.0 586.924072 18.0 599.320312 29.0 601.278015 25.0 703.485229 20.0 713.919495 19.0 797.656128 25.0 885.549988 999.0 886.552795 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327167 PEPMASS=740.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU065851 GSK163929B|4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide (delta mass: 46.0089 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:5828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327167 SCANS=5628 59.3255 40.0 61.058601 31.0 71.202797 33.0 104.598198 33.0 131.061493 64.0 134.648407 36.0 318.889587 31.0 337.76059 33.0 368.526215 34.0 590.802124 42.0 647.224121 101.0 694.247803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327168 PEPMASS=376.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 70.0416 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327168 SCANS=5629 50.437401 50.0 54.103401 53.0 58.0284 70.0 70.139603 118.0 70.143501 95.0 74.0233 231.0 82.028 49.0 86.023399 123.0 87.054802 137.0 99.055 203.0 128.033905 439.0 143.044693 480.0 146.044495 62.0 160.006104 145.0 167.0439 49.0 175.042007 57.0 177.033096 58.0 179.0448 92.0 210.087006 187.0 223.721603 45.0 244.134705 44.0 254.077698 217.0 272.088287 532.0 288.065399 113.0 306.076508 999.0 376.117188 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327169 PEPMASS=403.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 224.1044 Da; putative annotation: N/A; putative formula: C12H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327169 SCANS=5630 51.415901 27.0 59.012501 810.0 70.754601 40.0 70.757896 54.0 71.012497 353.0 72.991699 46.0 73.028099 32.0 77.156998 31.0 85.027901 71.0 89.023003 291.0 95.012398 72.0 96.779602 26.0 99.043503 40.0 101.023102 166.0 107.049103 31.0 111.007004 31.0 113.022797 121.0 119.033501 152.0 123.007698 55.0 134.059006 28.0 136.014801 42.0 139.001602 41.0 139.038803 29.0 143.033798 41.0 145.028 32.0 146.035507 27.0 147.043503 39.0 162.031097 37.0 178.025803 32.0 178.776001 28.0 179.054398 56.0 179.106705 392.0 223.096802 999.0 241.107697 43.0 267.160004 29.0 320.223114 28.0 328.094299 39.0 343.117798 323.0 373.096588 28.0 373.129608 226.0 388.116699 59.0 403.097198 35.0 403.139191 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327170 PEPMASS=193.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 41.9559 Da; putative annotation: N/A; putative formula: C18H29N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_E10_238:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327170 SCANS=5631 59.013 181.0 64.125999 14.0 64.892899 14.0 71.0131 147.0 73.028801 47.0 76.969398 59.0 76.988998 19.0 81.046501 16.0 86.235703 18.0 89.023903 126.0 94.980202 78.0 101.024101 66.0 105.902702 17.0 118.980202 79.0 120.996399 22.0 124.6987 16.0 132.995697 24.0 141.016693 60.0 144.996506 17.0 151.048294 28.0 151.050598 15.0 151.060898 999.0 151.073502 39.0 158.846497 18.0 173.042404 105.0 175.006607 270.0 191.053604 20.0 193.017395 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327171 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 374.1215 Da; putative annotation: N/A; putative formula: C16H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B10:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327171 SCANS=5632 59.0131 474.0 59.907501 76.0 60.031502 102.0 70.403801 88.0 71.013298 420.0 76.777802 83.0 89.0243 999.0 97.844803 86.0 101.024597 166.0 113.024399 137.0 125.024803 268.0 129.0457 95.0 131.035202 145.0 139.866196 90.0 142.355301 101.0 149.045593 230.0 183.066696 115.0 209.082108 118.0 233.067596 330.0 293.089111 342.0 300.657104 102.0 369.304199 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327172 PEPMASS=284.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20_DHA_ester_V70_F2:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327172 SCANS=5633 59.013699 47.0 60.8904 31.0 61.928699 41.0 68.719398 29.0 69.961998 33.0 104.0504 632.0 104.295898 32.0 107.086403 49.0 107.566498 32.0 108.646103 33.0 121.1511 37.0 121.265297 38.0 131.032501 20.0 131.037506 618.0 132.045303 999.0 144.045197 159.0 157.053406 95.0 158.061203 61.0 173.467697 47.0 177.3134 35.0 222.128998 82.0 240.139404 331.0 255.170502 33.0 270.028992 34.0 282.529114 37.0 284.129486 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327173 PEPMASS=414.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 239.1244 Da; putative annotation: N/A; putative formula: C7H13N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327173 SCANS=5634 56.507702 29.0 57.917198 26.0 64.351501 28.0 65.758499 27.0 68.194397 33.0 68.494499 26.0 71.014099 60.0 72.9935 47.0 73.029701 43.0 84.271301 27.0 85.029999 414.0 86.033302 106.0 89.024803 39.0 95.014297 123.0 96.017799 39.0 113.021202 61.0 113.025299 999.0 114.028603 414.0 115.004303 40.0 118.4198 27.0 131.035904 60.0 133.014893 78.0 147.845398 26.0 157.015701 41.0 167.4431 33.0 175.026199 302.0 176.029602 186.0 193.124695 118.0 194.128403 179.0 215.383606 30.0 294.971313 42.0 336.345703 28.0 358.920105 39.0 414.152405 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327174 PEPMASS=339.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 170.0138 Da; putative annotation: N/A; putative formula: C7H7O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327174 SCANS=5635 93.034103 14.0 105.033897 13.0 108.021202 12.0 109.029297 51.0 121.0289 20.0 122.036697 23.0 123.044899 303.0 133.029297 68.0 135.044907 38.0 136.016296 115.0 137.023804 30.0 139.039505 24.0 149.0242 82.0 150.031998 134.0 151.039795 999.0 151.046295 14.0 151.050095 14.0 173.462006 63.0 179.034195 21.0 185.060806 11.0 213.054993 25.0 224.047501 23.0 241.037598 11.0 241.050598 144.0 243.066101 11.0 255.065903 49.0 271.061096 28.0 273.076996 12.0 301.071289 124.0 303.087311 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327175 PEPMASS=466.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 119.9582 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327175 SCANS=5636 78.959702 61.0 96.970299 34.0 134.045197 59.0 198.916397 36.0 346.053192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327176 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 270.0893 Da; putative annotation: N/A; putative formula: C16H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327176 SCANS=5637 58.005299 63.0 59.013199 362.0 69.034103 62.0 71.013397 704.0 72.992599 126.0 73.028999 96.0 78.958702 59.0 81.034302 25.0 83.013496 73.0 85.029198 157.0 87.008499 80.0 89.0242 601.0 90.781197 19.0 93.034401 999.0 95.013901 84.0 97.029404 73.0 99.009003 30.0 101.024399 429.0 107.050301 83.0 108.021797 39.0 111.044899 20.0 113.0243 219.0 119.035004 363.0 121.029503 574.0 125.024399 286.0 127.039902 44.0 131.034805 54.0 136.016602 39.0 137.024399 731.0 143.034805 105.0 149.0457 37.0 151.039703 29.0 153.032303 27.0 161.024506 47.0 161.045303 118.0 171.029495 34.0 179.035095 32.0 179.056107 219.0 197.060196 139.0 199.075897 51.0 209.094803 89.0 221.066696 240.0 227.071396 379.0 263.076996 106.0 281.067108 42.0 323.098297 524.0 439.160004 41.0 443.119598 381.0 572.124878 24.0 611.183777 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327177 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 254.0576 Da; putative annotation: ()-Naringenin - 40.0 eV; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327177 SCANS=5638 55.018902 22.0 57.034599 40.0 59.013901 777.0 59.016899 34.0 63.023998 57.0 65.003403 214.0 71.013901 488.0 72.993301 18.0 73.029602 78.0 83.014 157.0 85.029503 146.0 87.008797 27.0 89.024498 310.0 91.4617 76.0 93.034599 44.0 94.006302 20.0 95.013802 34.0 99.008598 19.0 101.024498 374.0 107.013901 169.0 113.024696 221.0 117.034897 25.0 119.035103 200.0 119.050102 313.0 125.024498 24.0 137.097198 20.0 143.035294 28.0 143.050507 21.0 145.029907 43.0 151.003693 314.0 159.030106 26.0 161.0457 71.0 165.019608 39.0 177.019501 41.0 177.888397 18.0 179.056702 23.0 185.061493 22.0 187.041702 26.0 199.077805 20.0 225.150101 309.0 227.071793 21.0 231.777603 18.0 244.001999 20.0 271.061798 525.0 299.992004 54.0 300.999207 69.0 387.151886 39.0 387.202789 999.0 433.042206 34.0 433.166809 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327178 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 72.0205 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327178 SCANS=5639 59.012501 684.0 71.012497 586.0 71.099098 36.0 72.991798 42.0 75.0075 116.0 77.242203 27.0 85.028099 63.0 89.023102 399.0 115.873703 26.0 121.823898 23.0 130.911407 25.0 131.033203 47.0 145.224396 23.0 149.043594 32.0 153.847702 23.0 202.747604 26.0 203.054703 64.0 221.048294 21.0 221.065994 999.0 221.101898 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327179 PEPMASS=724.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 545.5181 Da; putative annotation: Cer(d18:2_18:0) - N-[1.3-dihydroxyoctadeca-4.14-dien-2-yl]octadecanimidic acid; putative formula: C36H67NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327179 SCANS=5640 59.013901 999.0 59.4314 36.0 62.502602 37.0 64.859398 40.0 71.013901 602.0 85.029503 103.0 89.024498 658.0 95.015099 44.0 99.851097 40.0 101.024597 475.0 113.024498 287.0 117.668503 36.0 119.035202 275.0 122.382797 42.0 131.035797 44.0 154.046402 37.0 179.058197 50.0 235.207703 77.0 253.217407 113.0 261.878998 39.0 265.254089 77.0 282.281311 119.0 283.264587 118.0 308.296112 442.0 324.291992 83.0 351.878693 38.0 514.504578 76.0 532.513123 59.0 562.51947 635.0 686.591797 43.0 724.570618 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327180 PEPMASS=519.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 178.0475 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327180 SCANS=5641 59.012798 511.0 71.012901 188.0 73.215103 80.0 75.007599 92.0 85.028397 151.0 87.007599 148.0 89.023399 999.0 101.023399 393.0 105.017998 128.0 113.0233 388.0 119.033302 176.0 129.018097 147.0 131.0336 231.0 149.044205 124.0 159.029404 127.0 161.044693 303.0 171.074905 84.0 174.076401 252.0 176.055801 88.0 177.039993 414.0 179.055603 291.0 204.087906 98.0 207.050201 207.0 221.066101 259.0 222.430099 113.0 339.115204 101.0 353.108398 89.0 373.909485 77.0 375.151093 116.0 383.117798 97.0 519.155884 537.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327181 PEPMASS=843.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Losartan (delta mass: 422.1651 Da; putative annotation: N/A; putative formula: C15H26N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327181 SCANS=5642 113.999199 52.0 127.001999 43.0 127.003304 180.0 127.0047 429.0 127.006104 698.0 127.007401 769.0 127.008797 526.0 127.010101 276.0 127.011497 85.0 145.986603 42.0 145.988297 66.0 145.990005 64.0 145.991699 38.0 155.0354 81.0 155.037201 132.0 155.039093 150.0 155.040894 104.0 155.042694 54.0 157.048096 42.0 157.050003 144.0 157.051895 259.0 157.053696 355.0 157.055603 292.0 157.057495 174.0 157.059296 65.0 179.079803 40.0 179.082001 135.0 179.084305 243.0 179.086594 331.0 179.088898 271.0 179.091095 162.0 179.093399 61.0 187.059601 93.0 187.061996 166.0 187.064499 222.0 187.066895 173.0 187.069305 100.0 335.123505 81.0 335.129303 130.0 335.135101 139.0 335.140991 93.0 335.14679 47.0 421.128693 109.0 421.136902 369.0 421.145111 694.0 421.15329 999.0 421.161499 886.0 421.169708 544.0 421.177887 229.0 421.186096 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327182 PEPMASS=425.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 246.074 Da; putative annotation: N/A; putative formula: C10H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327182 SCANS=5643 59.013599 216.0 71.010002 18.0 71.013802 351.0 72.992699 12.0 73.029404 225.0 81.0345 20.0 83.013702 79.0 83.017899 11.0 85.029297 37.0 87.008499 35.0 89.0243 750.0 89.028503 12.0 92.063499 34.0 92.982399 10.0 95.013901 16.0 97.029404 169.0 99.008598 27.0 101.017502 24.0 101.0243 747.0 101.031403 17.0 113.024399 233.0 115.040001 50.0 119.034897 316.0 125.024399 38.0 127.985901 12.0 131.034897 52.0 143.035004 173.0 149.045807 40.0 161.045395 502.0 161.059006 22.0 171.647003 12.0 179.056 418.0 179.071701 24.0 185.045395 11.0 209.936798 11.0 221.044495 27.0 221.051102 18.0 221.066605 999.0 263.076813 67.0 281.087311 18.0 323.099915 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327183 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.0892 Da; putative annotation: N/A; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327183 SCANS=5644 55.626999 56.0 56.406898 59.0 59.013599 85.0 60.710499 53.0 71.013702 112.0 72.934402 74.0 72.992996 89.0 74.466003 59.0 75.008598 68.0 76.670097 56.0 85.029297 309.0 87.406601 69.0 92.064102 86.0 95.013802 120.0 96.426804 61.0 99.008301 124.0 113.024399 905.0 115.704697 59.0 137.006104 65.0 153.091705 363.0 171.742706 79.0 175.024597 224.0 187.007904 75.0 193.0354 225.0 197.081604 355.0 293.159302 267.0 309.6539 68.0 342.655914 68.0 362.178589 70.0 373.065002 131.0 373.113892 999.0 373.149689 92.0 373.190186 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327184 PEPMASS=942.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 779.4122 Da; putative annotation: N/A; putative formula: C50H57N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327184 SCANS=5645 71.012703 172.0 72.991898 21.0 73.028503 36.0 85.028397 39.0 87.007698 14.0 89.0233 392.0 95.012604 12.0 99.007698 15.0 101.023399 203.0 103.039001 248.0 113.023499 125.0 119.033997 199.0 127.039101 26.0 131.034195 20.0 143.034103 44.0 145.049805 52.0 149.044907 13.0 161.0448 91.0 163.060593 999.0 179.055801 356.0 247.082794 595.0 307.104309 333.0 427.145508 46.0 469.155914 10.0 487.167694 243.0 487.236511 13.0 896.467712 66.0 942.474426 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327185 PEPMASS=1187.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 594.1592 Da; putative annotation: N/A; putative formula: C19H36N2O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_RA4_01_3150:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327185 SCANS=5646 238.069595 12.0 283.061005 11.0 297.076813 31.0 311.052185 23.0 325.074097 49.0 328.055908 18.0 337.071289 15.0 353.066406 199.0 354.071686 14.0 365.071899 27.0 383.078888 106.0 395.076385 18.0 407.072296 10.0 413.086212 17.0 473.110291 92.0 474.116791 22.0 503.119507 80.0 515.129272 14.0 575.140015 14.0 593.151611 999.0 594.154114 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327186 PEPMASS=514.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.1618 Da; putative annotation: N/A; putative formula: C16H25N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent2:scan:7734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327186 SCANS=5647 52.6534 41.0 59.012199 41.0 65.437897 46.0 71.012398 89.0 72.991501 351.0 75.007202 418.0 78.957298 111.0 85.027802 306.0 87.007004 41.0 92.191399 110.0 95.012199 100.0 100.986298 72.0 103.001999 105.0 113.022797 999.0 115.002197 61.0 116.9813 153.0 149.366699 48.0 156.959198 55.0 175.022903 218.0 193.034393 189.0 218.961502 47.0 277.216888 62.0 278.21991 270.0 330.173889 84.0 454.293793 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327187 PEPMASS=301.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327187 SCANS=5648 58.065201 41.0 73.0392 34.0 74.024597 311.0 96.958298 40.0 102.053299 176.0 115.086304 230.0 128.034393 531.0 141.065704 255.0 145.098801 226.0 146.048904 130.0 159.076599 456.0 159.086807 34.0 185.057495 547.0 200.176193 493.0 203.065704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327188 PEPMASS=583.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 256.0949 Da; putative annotation: N/A; putative formula: C12H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327188 SCANS=5649 53.527699 44.0 53.5289 42.0 59.013199 86.0 59.9921 48.0 63.617599 48.0 64.374298 43.0 64.677399 44.0 65.188202 46.0 71.006203 48.0 71.013199 62.0 81.216599 48.0 83.049797 252.0 87.0448 56.0 89.0242 70.0 89.092102 49.0 89.7146 44.0 91.9133 104.0 95.299004 47.0 97.973396 50.0 101.0243 58.0 109.029404 106.0 117.834602 48.0 121.029503 330.0 123.008904 70.0 123.045097 50.0 123.5625 52.0 125.574303 51.0 138.032394 103.0 147.045395 91.0 152.748306 52.0 161.024506 67.0 163.039902 69.0 165.055695 210.0 169.014206 151.0 174.956207 85.0 177.055801 242.0 178.027695 83.0 179.071304 135.0 193.050507 494.0 195.066696 74.0 195.102493 78.0 205.086807 976.0 206.090302 181.0 223.097504 334.0 265.102112 55.0 327.123688 999.0 328.126892 195.0 475.436401 60.0 489.1922 85.0 547.218689 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327189 PEPMASS=581.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 270.088 Da; putative annotation: N/A; putative formula: C10H15N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327189 SCANS=5650 53.635799 21.0 56.0196 21.0 56.5783 22.0 59.013199 73.0 59.524399 19.0 62.047798 21.0 69.346802 21.0 71.013397 38.0 80.194099 25.0 83.049698 217.0 87.697899 27.0 89.024002 32.0 91.683701 22.0 93.034302 38.0 93.647301 23.0 101.060699 87.0 109.029503 41.0 112.985603 27.0 113.0243 40.0 121.029404 284.0 125.024399 58.0 131.790298 25.0 150.970795 23.0 169.007904 27.0 169.014694 75.0 174.955902 144.0 188.231506 25.0 189.092697 81.0 205.086899 429.0 206.0905 58.0 242.943893 62.0 300.999115 36.0 311.128906 999.0 311.146912 35.0 312.132599 218.0 393.065002 24.0 411.14389 29.0 431.1492 64.0 434.027893 48.0 503.284088 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327190 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 227.1255 Da; putative annotation: N/A; putative formula: C12H22NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327190 SCANS=5651 59.013802 49.0 78.9198 27.0 80.916496 45.0 107.0373 36.0 108.045898 26.0 121.0467 11.0 121.053703 71.0 122.0616 237.0 127.051201 28.0 136.039307 46.0 138.056107 130.0 149.048706 18.0 150.056702 873.0 153.061493 37.0 154.124298 46.0 164.105194 26.0 166.051804 229.0 167.002594 13.0 167.083298 19.0 168.066696 999.0 168.098694 19.0 182.119202 114.0 194.089493 28.0 199.105606 32.0 211.136398 65.0 226.045807 15.0 226.073196 15.0 226.106995 30.0 231.059006 23.0 233.0896 23.0 240.999695 23.0 335.03241 27.0 395.055695 49.0 395.177002 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327191 PEPMASS=323.885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.8285 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327191 SCANS=5652 50.900002 66.0 59.012798 540.0 61.987202 99.0 67.704498 58.0 71.012802 408.0 73.028603 80.0 78.958099 130.0 85.028297 144.0 87.007896 366.0 89.023399 754.0 95.014 73.0 101.023399 344.0 113.023598 354.0 116.059402 56.0 119.034103 283.0 125.023499 123.0 131.033905 133.0 143.033798 151.0 146.960495 275.0 159.029297 86.0 161.045105 270.0 162.554993 62.0 174.955399 983.0 179.055298 90.0 204.327499 61.0 226.987198 150.0 277.224792 68.0 280.002014 159.0 306.005188 91.0 323.098694 999.0 324.103485 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327192 PEPMASS=727.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 400.1724 Da; putative annotation: N/A; putative formula: C24H24N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:10927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327192 SCANS=5653 52.069801 19.0 55.837002 19.0 56.5942 21.0 58.496799 20.0 59.013199 171.0 62.0005 18.0 71.013397 34.0 76.037697 19.0 79.035896 22.0 79.049202 20.0 83.049797 175.0 89.024101 55.0 91.912804 38.0 91.915298 33.0 102.453796 24.0 108.912598 23.0 109.029404 65.0 112.768799 22.0 119.780602 21.0 121.029404 289.0 122.032898 23.0 135.044998 28.0 147.038696 24.0 147.045105 99.0 161.133408 29.0 165.056107 27.0 169.014099 41.0 179.071304 105.0 187.112701 55.0 195.065994 54.0 203.107895 30.0 205.086807 804.0 205.123596 54.0 206.0905 107.0 213.550705 31.0 223.134094 71.0 267.123413 52.0 320.878204 26.0 327.123596 999.0 328.127289 176.0 352.97821 25.0 394.35199 24.0 477.175598 28.0 727.298889 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327193 PEPMASS=690.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 363.0791 Da; putative annotation: N/A; putative formula: C18H13N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327193 SCANS=5654 50.872299 16.0 57.869301 18.0 58.427601 16.0 71.0131 22.0 80.226799 20.0 81.0401 20.0 81.863197 16.0 83.049698 158.0 84.529099 17.0 89.024002 52.0 94.2584 20.0 109.029404 64.0 110.411797 16.0 115.803596 22.0 121.029297 270.0 123.015404 17.0 124.040398 60.0 125.1399 19.0 136.003906 22.0 137.657806 18.0 147.045197 82.0 148.048492 21.0 152.3974 21.0 153.979797 18.0 163.354507 20.0 168.029999 274.0 179.071304 84.0 192.770706 19.0 205.086807 724.0 206.090302 86.0 206.2099 20.0 212.020203 107.0 216.1595 26.0 217.087204 26.0 306.356415 20.0 327.123901 999.0 328.127014 240.0 336.115295 22.0 477.17569 130.0 478.179596 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327194 PEPMASS=757.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 430.1835 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327194 SCANS=5655 83.049797 227.0 91.913399 19.0 109.029503 64.0 121.029404 292.0 122.0327 24.0 147.044998 61.0 179.070999 57.0 205.086807 722.0 206.090103 74.0 327.103394 16.0 327.123596 999.0 328.126892 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327195 PEPMASS=331.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 119.9488 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327195 SCANS=5656 61.987598 16.0 79.956703 124.0 80.9646 157.0 96.959801 153.0 124.007202 10.0 132.045502 46.0 152.895203 11.0 154.888794 104.0 164.917206 11.0 196.8853 13.0 203.002197 29.0 212.002304 999.0 213.005402 59.0 285.926392 13.0 331.954712 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327196 PEPMASS=458.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 283.0882 Da; putative annotation: N/A; putative formula: C13H17NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327196 SCANS=5657 57.0336 26.0 59.013 98.0 63.961601 120.0 71.0131 110.0 72.992401 82.0 75.008003 22.0 85.028999 405.0 89.023804 32.0 95.013496 117.0 99.0084 33.0 103.003601 35.0 113.024399 999.0 114.027702 21.0 115.0037 64.0 117.019302 10.0 129.019302 26.0 131.035004 12.0 133.014297 29.0 139.993805 118.0 141.001602 448.0 162.059799 22.0 174.129105 29.0 174.956406 37.0 175.024796 172.0 183.983704 30.0 238.091705 25.0 282.080688 434.0 283.08371 25.0 391.101715 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327197 PEPMASS=362.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 169.1294 Da; putative annotation: N/A; putative formula: C10H19NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327197 SCANS=5658 57.0336 12.0 59.012901 160.0 61.987499 39.0 71.0131 77.0 72.992401 177.0 73.028801 59.0 79.956596 80.0 80.964699 15.0 85.0289 120.0 89.023903 84.0 95.013496 41.0 96.959801 15.0 99.008202 14.0 101.024002 76.0 103.003502 97.0 106.9804 53.0 113.024399 347.0 113.032303 12.0 114.027496 12.0 115.039497 14.0 124.007202 309.0 129.019608 11.0 131.035004 92.0 133.014603 14.0 142.065903 24.0 157.013901 28.0 158.978302 13.0 164.927307 12.0 175.024506 36.0 185.118896 47.0 186.056305 30.0 193.035294 739.0 194.038803 30.0 222.044495 74.0 236.059097 12.0 250.111298 11.0 252.053696 42.0 268.037598 33.0 283.062012 89.0 293.144287 13.0 343.213593 12.0 360.149689 12.0 361.152802 26.0 361.22229 87.0 362.16449 999.0 362.22641 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327198 PEPMASS=541.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 200.1417 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3:scan:3615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327198 SCANS=5659 53.6506 20.0 59.012299 171.0 60.901199 23.0 61.987 52.0 67.370102 21.0 69.213402 62.0 69.217003 39.0 71.012299 183.0 73.028099 178.0 79.692703 20.0 83.012398 38.0 86.236702 20.0 88.891296 21.0 89.023003 178.0 96.482002 26.0 97.028099 109.0 101.023003 428.0 113.022697 32.0 115.039101 31.0 115.791603 24.0 119.033501 43.0 143.034103 83.0 161.044495 999.0 161.108597 22.0 162.048096 24.0 179.055496 322.0 238.2108 26.0 263.077301 130.0 264.118713 26.0 341.109009 348.0 375.195312 25.0 523.642029 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327199 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B1_blank_blank:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327199 SCANS=5660 54.299702 45.0 55.017899 43.0 55.766399 42.0 59.006199 36.0 59.013199 999.0 59.016102 62.0 59.4216 39.0 61.650398 42.0 61.975899 44.0 68.430901 41.0 71.0131 627.0 71.5886 39.0 71.715202 45.0 73.028503 58.0 83.013496 82.0 85.028801 101.0 85.703598 49.0 87.008301 52.0 88.970001 42.0 89.0243 356.0 99.008301 85.0 101.024101 465.0 113.024597 192.0 119.034798 65.0 123.009598 74.0 138.032898 469.0 153.055496 455.0 200.182495 56.0 202.062805 109.0 203.071899 64.0 233.083496 226.0 273.194305 51.0 340.097687 50.0 359.118286 78.0 371.113586 91.0 373.129089 287.0 386.134705 73.0 404.151398 204.0 405.155212 56.0 419.168701 715.0 581.223328 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327200 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 372.1575 Da; putative annotation: N/A; putative formula: C21H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327200 SCANS=5661 55.017899 39.0 57.033798 38.0 59.013302 715.0 71.0131 475.0 72.992699 131.0 73.029297 59.0 75.008499 136.0 83.013397 52.0 85.0289 122.0 87.008202 44.0 89.0243 346.0 101.024399 186.0 113.024696 101.0 119.034798 39.0 123.008202 18.0 124.0159 19.0 125.0242 19.0 131.035095 36.0 138.033096 160.0 139.039703 94.0 153.055801 228.0 161.024902 40.0 175.097198 999.0 187.039093 64.0 202.065308 70.0 203.071793 47.0 221.082306 33.0 225.115295 48.0 233.082703 77.0 326.078186 17.0 340.097504 34.0 341.103912 114.0 343.121887 45.0 355.116608 67.0 356.128815 48.0 358.105408 72.0 359.110504 198.0 371.110809 98.0 371.147308 24.0 373.128387 191.0 374.13559 84.0 386.134888 59.0 389.124207 36.0 389.162201 242.0 401.162109 125.0 404.151306 107.0 405.154907 36.0 419.168793 472.0 536.189209 49.0 551.219116 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327201 PEPMASS=214.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 23.9806 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ar_neg:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327201 SCANS=5662 51.813202 163.0 68.520401 213.0 97.465302 252.0 128.034195 267.0 146.044601 999.0 167.750504 239.0 168.026398 855.0 190.044006 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327202 PEPMASS=531.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 220.0943 Da; putative annotation: N/A; putative formula: C9H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327202 SCANS=5663 59.013199 115.0 64.118401 23.0 68.484596 23.0 71.013298 29.0 71.152298 20.0 72.617302 20.0 75.032097 22.0 83.049797 439.0 87.0448 95.0 89.024002 62.0 91.9123 35.0 91.914803 37.0 93.034302 55.0 93.652397 21.0 94.726402 22.0 101.0606 22.0 102.399002 21.0 109.029503 36.0 112.985703 172.0 113.024399 28.0 121.029404 422.0 122.0327 36.0 127.798103 20.0 165.128693 26.0 169.628799 23.0 177.688004 22.0 183.139008 130.0 184.142502 26.0 189.091904 220.0 205.086807 483.0 206.090607 70.0 209.984406 23.0 223.131393 263.0 227.129105 24.0 227.604797 23.0 249.110703 540.0 250.114395 73.0 255.312607 24.0 267.12149 54.0 278.780914 22.0 292.828308 27.0 311.110107 28.0 311.128693 999.0 312.132294 271.0 313.136688 26.0 339.255707 27.0 359.954102 23.0 432.919891 24.0 441.48999 24.0 443.171814 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327203 PEPMASS=360.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lys-Phe (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:26_b3t2_blank:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327203 SCANS=5664 91.054298 15.0 127.0868 18.0 144.113403 717.0 147.044205 164.0 164.070801 150.0 248.1763 94.0 292.166809 999.0 360.165985 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327204 PEPMASS=582.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 413.1482 Da; putative annotation: N/A; putative formula: C15H23N7O5S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:16:scan:3273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327204 SCANS=5665 72.993401 62.0 87.818298 10.0 101.062202 16.0 116.036697 12.0 123.045998 288.0 137.024704 23.0 138.033203 10.0 151.039505 999.0 163.0392 16.0 165.041901 15.0 177.018005 14.0 179.033096 746.0 180.064606 75.0 181.049103 13.0 197.059998 62.0 205.013 12.0 207.028503 18.0 213.055099 18.0 225.055206 56.0 241.050598 44.0 467.026703 10.0 507.164307 18.0 551.155579 94.0 582.197876 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327205 PEPMASS=392.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 213.0272 Da; putative annotation: N/A; putative formula: C8H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327205 SCANS=5666 54.806198 185.0 56.076 147.0 57.508099 171.0 59.0126 999.0 59.0149 174.0 61.9869 570.0 65.415604 165.0 71.012398 846.0 72.991501 207.0 79.5149 184.0 85.028099 468.0 87.111298 162.0 89.023102 895.0 92.1894 166.0 101.023003 761.0 111.147598 181.0 113.022903 343.0 119.033897 409.0 121.401703 198.0 137.059402 310.0 149.023605 249.0 161.045197 224.0 180.042694 238.0 181.049805 389.0 197.0448 194.0 223.147095 197.0 347.172089 460.0 372.995789 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327206 PEPMASS=677.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 484.3175 Da; putative annotation: N/A; putative formula: C27H36N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327206 SCANS=5667 55.9286 38.0 55.9314 29.0 59.012402 225.0 61.9869 61.0 71.012299 156.0 72.9916 516.0 73.027802 82.0 81.7948 35.0 85.028099 184.0 89.023102 183.0 91.797501 143.0 91.803802 72.0 101.022903 152.0 103.001999 176.0 109.028 57.0 112.891403 40.0 113.023102 402.0 116.927002 52.0 123.044098 61.0 131.033798 74.0 133.012405 48.0 133.028198 113.0 134.034698 38.0 135.043793 999.0 136.047302 105.0 145.417694 37.0 151.038406 66.0 161.023193 586.0 162.026306 56.0 179.033707 406.0 193.0345 353.0 197.044693 176.0 230.709793 38.0 305.071106 36.0 408.783813 40.0 469.330902 77.0 602.823425 47.0 670.037781 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327207 PEPMASS=411.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:12059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327207 SCANS=5668 50.0392 54.0 54.3041 54.0 55.4823 54.0 55.928902 61.0 57.033901 58.0 59.6968 55.0 63.8036 56.0 64.386101 58.0 65.087997 63.0 69.811203 58.0 73.262703 71.0 73.2798 52.0 74.852203 55.0 78.506599 59.0 80.257004 60.0 80.270401 57.0 81.018898 59.0 83.8564 64.0 84.0998 53.0 84.768204 62.0 91.911598 83.0 91.914299 193.0 94.894798 62.0 95.050102 117.0 108.649902 68.0 113.0606 327.0 115.0765 93.0 121.065697 85.0 124.8125 66.0 125.096802 80.0 146.938797 92.0 147.081406 102.0 149.061005 233.0 152.968704 72.0 155.842499 74.0 167.570206 74.0 168.989395 421.0 173.030304 67.0 208.961502 94.0 217.454697 82.0 229.094299 74.0 277.142487 87.0 303.667908 80.0 315.160095 999.0 316.164398 182.0 360.037506 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327208 PEPMASS=523.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 344.2924 Da; putative annotation: N/A; putative formula: C20H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327208 SCANS=5669 55.017502 35.0 57.033199 39.0 58.151299 55.0 59.009499 15.0 59.012501 326.0 61.9869 17.0 69.631599 43.0 71.008598 14.0 71.012497 286.0 72.9916 26.0 73.028099 63.0 78.957603 40.0 79.5784 11.0 83.012398 27.0 85.028099 120.0 87.0075 16.0 89.023003 83.0 95.012497 30.0 96.780701 19.0 97.2174 10.0 99.007202 23.0 101.023003 120.0 111.007301 17.0 113.022797 84.0 119.0336 26.0 122.928497 10.0 159.027893 14.0 161.044098 62.0 179.055496 15.0 361.295685 241.0 426.744812 12.0 447.921997 11.0 477.233887 28.0 506.091095 12.0 523.348389 999.0 523.43219 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327209 PEPMASS=647.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307055 NP-000004(11) (delta mass: 83.9633 Da; putative annotation: N/A; putative formula: C3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_2:scan:4163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327209 SCANS=5670 53.248001 10.0 62.569901 30.0 68.994598 16.0 112.984497 39.0 113.023804 12.0 140.781403 13.0 140.793304 15.0 144.043793 16.0 146.059906 34.0 156.925995 10.0 172.039902 18.0 190.050293 60.0 193.3181 11.0 311.054688 20.0 325.069885 21.0 353.065887 248.0 354.069794 16.0 365.066986 14.0 383.076599 231.0 384.078094 21.0 391.021698 17.0 395.072113 17.0 413.087189 40.0 425.086304 46.0 443.097198 129.0 444.099487 16.0 455.101105 11.0 473.108093 87.0 503.116486 28.0 545.131897 17.0 563.139587 999.0 564.143127 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327210 PEPMASS=136.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hypoxanthine; LC-tDDA; CE10 (delta mass: 1.8598 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:Neg_6-mix_start-2:scan:3174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327210 SCANS=5671 65.009102 75.0 66.004303 21.0 70.060402 21.0 87.922501 12.0 92.0233 999.0 92.918404 76.0 93.020897 21.0 93.027199 78.0 93.033096 111.0 93.044403 11.0 94.028397 27.0 94.915398 32.0 99.924896 40.0 108.898697 68.0 110.894798 33.0 122.893501 17.0 133.014999 10.0 134.865097 10.0 134.893997 191.0 135.030502 798.0 135.893906 133.0 136.033707 67.0 136.862106 326.0 136.8909 509.0 137.023804 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327211 PEPMASS=521.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoraphanin (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327211 SCANS=5672 52.578701 18.0 59.0126 20.0 60.706799 19.0 61.928902 19.0 61.987301 137.0 74.989799 307.0 75.636398 19.0 79.573997 20.0 79.9561 165.0 80.494301 19.0 95.596603 22.0 95.950996 915.0 96.958801 999.0 99.859001 19.0 107.398697 20.0 126.214996 21.0 136.938904 37.0 138.969604 22.0 155.069199 21.0 156.925293 20.0 176.900696 19.0 178.0168 149.0 179.147095 20.0 181.923904 117.0 191.945206 22.0 200.668793 19.0 203.733307 18.0 216.225601 21.0 217.977798 21.0 232.133804 20.0 339.495697 19.0 369.26059 22.0 372.041595 195.0 436.039398 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327212 PEPMASS=1047.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380511-01_C26H36O11_ (delta mass: 524.2253 Da; putative annotation: N/A; putative formula: C24H32N10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_GC5_01_8215:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327212 SCANS=5673 123.008797 25.0 124.016098 15.0 125.023598 19.0 141.019196 11.0 151.003494 40.0 168.005707 11.0 169.014099 61.0 313.057007 12.0 523.219482 999.0 524.223877 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327213 PEPMASS=262.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 93.4494 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327213 SCANS=5674 58.0284 17.0 79.955902 120.0 80.963799 21.0 96.9589 59.0 109.028198 17.0 122.036003 28.0 123.0439 224.0 124.047203 21.0 134.059601 49.0 135.043793 13.0 151.039001 999.0 152.042404 97.0 163.0392 13.0 165.042206 249.0 166.049805 35.0 167.046707 13.0 169.049698 164.0 170.052902 16.0 176.034195 16.0 178.050507 52.0 180.065704 174.0 181.018997 36.0 181.069199 23.0 183.065201 17.0 188.985504 22.0 190.0504 36.0 196.042999 93.0 249.007095 159.0 250.010101 23.0 251.001099 11.0 260.024292 39.0 262.9888 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327214 PEPMASS=335.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 142.0033 Da; putative annotation: N/A; putative formula: C5H6N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_F:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327214 SCANS=5675 51.908901 18.0 53.2099 21.0 59.013 220.0 59.236301 23.0 63.529598 25.0 71.013397 100.0 72.992401 303.0 73.029198 112.0 73.971001 24.0 79.472397 22.0 85.028999 202.0 89.0243 104.0 100.000801 25.0 101.024803 109.0 103.003998 169.0 113.0243 424.0 113.179497 23.0 131.035706 152.0 154.947006 33.0 157.015106 37.0 166.992401 34.0 175.026505 37.0 193.0354 999.0 198.936905 52.0 210.981903 27.0 310.813995 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327215 PEPMASS=511.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.23 Da; putative annotation: N/A; putative formula: C20H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327215 SCANS=5676 59.013599 38.0 71.013802 33.0 75.0084 19.0 85.029404 121.0 87.008301 11.0 95.013702 38.0 99.008698 41.0 103.003601 37.0 113.0243 505.0 117.018997 19.0 129.018799 13.0 157.014099 12.0 175.024597 253.0 335.100586 10.0 335.222809 999.0 511.25119 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327216 PEPMASS=533.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 358.1008 Da; putative annotation: N/A; putative formula: C16H23O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327216 SCANS=5677 59.0135 58.0 60.727299 30.0 62.288399 34.0 62.7766 37.0 71.013603 88.0 71.050301 35.0 72.993202 40.0 76.141403 31.0 77.325302 31.0 82.026497 35.0 84.990501 56.0 85.029602 101.0 88.745399 34.0 92.0644 44.0 95.013802 71.0 99.008499 76.0 103.003799 103.0 108.749603 36.0 109.066399 36.0 112.985603 160.0 113.024498 999.0 113.0308 21.0 119.050499 62.0 133.014496 35.0 145.528107 44.0 154.996307 191.0 157.102203 46.0 159.118103 80.0 165.814407 39.0 173.195099 36.0 175.024902 501.0 175.112701 273.0 192.972504 43.0 193.035095 839.0 193.051895 56.0 215.017197 300.0 219.1008 59.0 221.1194 164.0 230.452301 37.0 243.0121 90.0 284.041992 41.0 289.105896 653.0 305.321899 36.0 397.150208 353.0 419.131287 250.0 449.512909 38.0 465.138092 269.0 533.177124 57.0 533.29657 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327217 PEPMASS=606.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 103.0274 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327217 SCANS=5678 59.0135 30.0 71.013802 44.0 73.029404 60.0 74.024597 19.0 83.013802 21.0 89.0243 86.0 97.029404 54.0 101.024399 202.0 102.0196 999.0 113.0243 36.0 115.039803 21.0 119.034897 50.0 143.035004 75.0 161.045502 532.0 179.056 229.0 221.066605 120.0 263.076996 56.0 281.087799 43.0 341.108704 38.0 383.119507 213.0 425.129608 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327218 PEPMASS=540.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 328.0777 Da; putative annotation: N/A; putative formula: C11H16N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327218 SCANS=5679 53.5149 18.0 55.175098 16.0 60.576599 19.0 71.373299 20.0 71.879501 21.0 77.724701 20.0 79.957199 32.0 80.965103 39.0 92.0625 48.0 97.832298 24.0 113.0243 25.0 142.351501 27.0 200.788498 21.0 212.002304 999.0 213.005905 60.0 213.998795 28.0 292.312012 24.0 305.036499 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327219 PEPMASS=468.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.163 Da; putative annotation: N/A; putative formula: C16H23NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327219 SCANS=5680 53.046101 11.0 53.5965 13.0 59.013699 94.0 71.013702 82.0 72.993103 21.0 75.008499 34.0 82.5224 13.0 83.531799 11.0 85.024902 20.0 85.029503 272.0 87.008598 26.0 92.060898 20.0 92.066101 18.0 94.092796 14.0 95.013802 81.0 97.065697 223.0 99.008698 82.0 103.003799 65.0 113.024498 999.0 113.0327 28.0 115.003799 31.0 117.019096 34.0 129.019501 36.0 140.1082 191.0 157.014496 30.0 161.841705 12.0 175.024704 233.0 216.999802 13.0 218.565201 15.0 248.165695 679.0 292.156189 58.0 292.186493 15.0 468.185303 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327220 PEPMASS=574.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 362.1264 Da; putative annotation: N/A; putative formula: C21H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327220 SCANS=5681 59.630699 11.0 60.529999 12.0 61.0569 14.0 64.789803 11.0 72.456802 13.0 73.9338 13.0 77.936401 13.0 79.956902 25.0 80.965103 40.0 131.098297 13.0 131.3871 16.0 131.921005 19.0 211.981003 21.0 211.985703 14.0 212.002197 999.0 212.022995 17.0 213.999207 32.0 245.014496 16.0 403.538391 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327221 PEPMASS=604.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 392.0716 Da; putative annotation: N/A; putative formula: C22H16O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327221 SCANS=5682 59.013401 10.0 79.9571 28.0 80.965103 39.0 85.029099 19.0 92.063004 12.0 113.024399 69.0 175.0242 21.0 193.050598 20.0 212.002304 999.0 369.028198 91.0 369.082306 64.0 391.0625 14.0 427.218994 11.0 428.223114 20.0 604.253113 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327222 PEPMASS=537.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 196.1062 Da; putative annotation: N/A; putative formula: C7H12N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327222 SCANS=5683 51.261799 16.0 54.220501 15.0 59.013 125.0 59.444401 14.0 61.971199 16.0 67.1987 15.0 68.969002 14.0 71.0131 111.0 81.638901 14.0 83.012901 54.0 85.028603 33.0 87.007896 180.0 89.023598 109.0 97.028503 18.0 101.023598 123.0 113.023697 176.0 114.091202 16.0 115.075699 999.0 119.034203 41.0 125.023399 19.0 129.018799 23.0 129.091507 194.0 139.075699 31.0 141.018707 20.0 143.034302 67.0 157.086594 57.0 161.045197 80.0 162.739594 17.0 179.055695 70.0 180.878799 19.0 197.945496 18.0 207.048004 16.0 211.924393 17.0 217.108093 34.0 277.129395 16.0 300.101288 25.0 323.098999 183.0 338.890411 19.0 341.109314 375.0 356.125214 19.0 439.182495 290.0 507.203308 191.0 518.314392 17.0 519.203186 81.0 537.214722 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327223 PEPMASS=469.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327223 SCANS=5684 54.214001 39.0 59.012699 125.0 62.341599 45.0 64.489304 42.0 71.012802 177.0 83.012901 125.0 85.028297 55.0 87.007698 108.0 89.023399 223.0 92.930298 50.0 96.958702 52.0 98.564003 43.0 99.044098 826.0 101.023399 129.0 113.0233 317.0 119.033897 132.0 121.324799 46.0 124.641197 48.0 125.023102 50.0 143.034103 103.0 155.703201 44.0 161.044693 113.0 179.055206 173.0 209.219894 45.0 211.072906 49.0 297.817596 48.0 303.48999 48.0 303.508514 94.0 323.097992 384.0 341.108185 999.0 350.782013 46.0 423.149689 184.0 423.184998 82.0 457.251495 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327224 PEPMASS=585.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 394.1988 Da; putative annotation: N/A; putative formula: C21H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327224 SCANS=5685 54.657101 62.0 57.033501 93.0 57.9249 50.0 81.365402 53.0 85.028397 999.0 86.369598 56.0 91.917397 60.0 94.629402 62.0 100.519699 60.0 105.333298 56.0 115.349899 58.0 122.518799 64.0 123.098396 61.0 129.018204 152.0 133.028198 60.0 135.0439 66.0 147.029205 119.0 154.702698 52.0 161.721893 58.0 163.4189 56.0 170.638794 54.0 177.018494 74.0 178.134796 53.0 179.034195 269.0 188.973801 53.0 191.018906 707.0 199.497894 61.0 207.728195 56.0 209.029602 149.0 222.845795 68.0 225.110001 63.0 248.358002 63.0 250.574997 59.0 290.691193 58.0 329.138702 584.0 377.160187 180.0 393.107208 120.0 470.5289 64.0 507.794708 63.0 551.418274 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327225 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 222.0737 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-3-421_IR02_065:scan:5184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327225 SCANS=5686 50.1404 10.0 54.8036 12.0 59.013302 35.0 71.013496 71.0 89.019402 27.0 89.024399 199.0 96.130898 15.0 101.024696 55.0 113.024696 74.0 114.678101 15.0 119.035004 100.0 123.898598 13.0 124.045197 13.0 161.045898 33.0 178.975006 16.0 179.055801 86.0 192.377304 14.0 296.967499 14.0 305.153687 18.0 306.479004 14.0 341.1091 999.0 353.75 15.0 503.162598 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327226 PEPMASS=460.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 262.1414 Da; putative annotation: N/A; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327226 SCANS=5687 70.028 13.0 71.0485 15.0 80.048897 13.0 81.032898 65.0 82.028198 385.0 82.952499 44.0 84.0075 12.0 84.0438 35.0 84.949501 125.0 85.027802 47.0 92.048897 44.0 94.028198 121.0 95.012299 12.0 98.059402 14.0 99.043503 12.0 101.022697 11.0 107.036003 38.0 108.0439 860.0 109.027901 19.0 110.023102 33.0 110.059601 43.0 111.0438 17.0 112.038803 247.0 124.038803 73.0 125.095703 182.0 126.054497 50.0 130.031906 17.0 136.039001 999.0 146.080902 150.0 147.058105 12.0 187.096603 187.0 198.039795 166.0 198.112106 13.0 217.118896 37.0 261.134186 228.0 277.122498 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327227 PEPMASS=411.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 238.1055 Da; putative annotation: N/A; putative formula: C9H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327227 SCANS=5688 69.8405 22.0 73.0289 100.0 87.008499 29.0 88.232201 28.0 93.033798 229.0 99.008102 41.0 111.044296 155.0 112.984802 234.0 129.019104 39.0 137.0233 83.0 155.033707 102.0 173.028305 27.0 173.044495 999.0 173.537003 240.0 173.555695 51.0 174.047897 40.0 175.025208 38.0 181.708893 27.0 236.951096 50.0 287.572205 25.0 306.957489 46.0 404.310699 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327228 PEPMASS=539.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.1164 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E12:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327228 SCANS=5689 59.013 29.0 71.013298 47.0 85.028603 10.0 89.023804 24.0 96.992699 10.0 101.024399 22.0 113.0242 25.0 121.029404 19.0 123.008499 19.0 124.016197 16.0 125.024399 20.0 137.024002 35.0 138.031998 70.0 139.003098 13.0 139.039703 41.0 153.018204 14.0 153.055801 117.0 166.999405 39.0 167.034805 18.0 168.005707 33.0 175.097397 15.0 181.015106 36.0 182.022202 382.0 183.029907 360.0 196.037704 107.0 197.045593 999.0 211.061295 163.0 225.040604 16.0 239.055801 27.0 251.055695 12.0 299.077789 14.0 312.048615 13.0 315.07019 14.0 326.063385 18.0 327.072205 270.0 341.087891 177.0 539.140808 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327229 PEPMASS=151.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybenzaldehyde (delta mass: 30.0575 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327229 SCANS=5690 59.014301 189.0 65.039497 80.0 77.039001 498.0 79.056198 197.0 91.018303 47.0 92.0252 999.0 93.021599 214.0 93.035202 880.0 105.0345 733.0 107.050301 663.0 108.037201 51.0 121.028198 325.0 121.041 54.0 122.0457 272.0 135.053696 172.0 151.044495 61.0 151.057098 485.0 151.087097 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327230 PEPMASS=431.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 238.1303 Da; putative annotation: N/A; putative formula: C14H23O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060125:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327230 SCANS=5691 113.024399 42.0 121.186699 10.0 122.045898 10.0 131.034805 56.0 131.446503 13.0 131.449295 10.0 131.470306 10.0 131.478104 26.0 131.4841 27.0 131.4888 24.0 131.494705 33.0 131.502808 16.0 131.508102 36.0 131.514801 11.0 131.566299 12.0 157.013596 13.0 163.024994 24.0 175.024796 77.0 193.035095 999.0 224.483704 10.0 255.065994 118.0 255.159195 15.0 294.700104 11.0 383.170013 229.0 415.056702 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327231 PEPMASS=655.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 480.1661 Da; putative annotation: N/A; putative formula: C22H29N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D115_NEG:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327231 SCANS=5692 59.8508 10.0 71.013397 50.0 72.016602 13.0 72.992599 15.0 75.008202 45.0 85.029099 375.0 86.032402 62.0 87.008102 40.0 87.033203 21.0 89.023804 15.0 95.013496 187.0 96.016602 45.0 99.0084 137.0 100.011299 19.0 101.012497 11.0 103.003304 52.0 107.037102 27.0 113.024002 999.0 114.027298 233.0 115.003098 19.0 115.027802 93.0 117.018501 45.0 118.022202 12.0 129.0186 36.0 150.055496 471.0 151.052505 13.0 151.058899 181.0 152.060196 37.0 157.013504 20.0 173.464005 14.0 175.024307 216.0 176.027603 73.0 177.028595 61.0 241.999893 11.0 279.616608 10.0 326.087189 714.0 327.09079 583.0 328.09259 669.0 419.266113 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327232 PEPMASS=341.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C11:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327232 SCANS=5693 59.0131 717.0 59.5103 131.0 71.013298 481.0 78.958702 447.0 81.300301 172.0 85.029404 173.0 87.008102 165.0 89.0242 999.0 90.027298 275.0 96.969498 212.0 99.008598 163.0 101.0242 567.0 102.027603 309.0 111.008904 268.0 113.024498 350.0 114.028297 210.0 115.022598 141.0 143.879196 184.0 161.045807 305.0 161.957504 604.0 162.048996 272.0 162.077301 749.0 191.020401 211.0 211.203705 165.0 218.406403 155.0 222.071594 200.0 243.378098 150.0 262.070312 185.0 339.527405 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327233 PEPMASS=585.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neophellamuretin (delta mass: 230.0405 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327233 SCANS=5694 63.2201 15.0 63.8493 14.0 69.586403 16.0 110.270401 16.0 122.949203 17.0 135.742996 16.0 151.075607 26.0 193.086105 278.0 201.054703 24.0 219.065903 87.0 220.075104 24.0 242.057007 23.0 247.060699 133.0 269.042389 47.0 283.134308 29.0 311.128113 90.0 327.123901 999.0 337.106415 28.0 351.123596 98.0 355.118988 992.0 369.134399 51.0 376.645294 20.0 377.101013 19.0 489.175293 83.0 517.172729 47.0 562.006226 17.0 568.468018 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327234 PEPMASS=611.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 317.0664 Da; putative annotation: N/A; putative formula: C12H16NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327234 SCANS=5695 109.863998 10.0 201.180496 11.0 264.03009 412.0 279.053497 394.0 294.077087 999.0 430.643188 10.0 606.551575 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327235 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327235 SCANS=5696 81.032898 36.0 83.012703 11.0 93.033302 15.0 119.049004 92.0 123.0439 112.0 125.023003 46.0 159.0439 20.0 167.033997 556.0 179.034393 13.0 187.038803 32.0 201.055099 130.0 205.086502 12.0 229.0504 999.0 273.041412 44.0 273.076599 300.0 273.206696 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327236 PEPMASS=486.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 145.0744 Da; putative annotation: N/A; putative formula: C6H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327236 SCANS=5697 101.0252 14.0 113.024498 27.0 119.035301 63.0 131.034897 10.0 143.035202 14.0 144.067307 300.0 149.046295 10.0 161.046005 35.0 179.057297 120.0 340.013214 17.0 341.109192 999.0 486.183411 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327237 PEPMASS=1235.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 894.2318 Da; putative annotation: N/A; putative formula: C47H38N6O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327237 SCANS=5698 113.022499 17.0 113.023201 22.0 113.023804 18.0 119.033897 18.0 143.032898 18.0 143.033798 23.0 143.034698 17.0 161.042496 17.0 161.043594 26.0 161.044693 24.0 179.051102 33.0 179.052399 74.0 179.053696 118.0 179.054993 130.0 179.056305 88.0 179.057602 45.0 237.083694 20.0 237.085693 59.0 237.087708 104.0 237.0896 140.0 237.091599 115.0 237.093506 68.0 237.095505 24.0 341.083588 16.0 341.087006 25.0 341.090302 26.0 341.093689 58.0 341.097107 196.0 341.100494 504.0 341.103912 837.0 341.1073 999.0 341.110596 724.0 341.114014 401.0 341.117401 122.0 341.120789 30.0 513.1297 39.0 513.135986 69.0 513.142212 94.0 513.148376 77.0 513.154724 46.0 513.160889 17.0 610.937073 21.0 610.94519 19.0 617.144409 41.0 617.15271 69.0 617.160889 85.0 617.169128 63.0 617.177429 35.0 759.126404 22.0 759.137573 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327238 PEPMASS=1063.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 722.193 Da; putative annotation: N/A; putative formula: C52H26N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327238 SCANS=5699 113.022697 18.0 113.0233 25.0 113.024002 21.0 119.033302 15.0 119.033997 18.0 143.033096 16.0 143.033997 18.0 161.042694 22.0 161.043793 34.0 161.044907 31.0 161.046005 19.0 179.051407 29.0 179.052704 67.0 179.054001 108.0 179.055298 119.0 179.056595 81.0 179.0578 42.0 199.000595 15.0 341.084106 18.0 341.087494 25.0 341.090912 21.0 341.094208 53.0 341.097595 203.0 341.101013 517.0 341.104401 855.0 341.107788 999.0 341.111206 712.0 341.114502 391.0 341.117889 124.0 341.121307 38.0 341.124695 17.0 379.046814 15.0 379.050812 58.0 379.054688 163.0 379.058685 276.0 379.062592 350.0 379.066589 270.0 379.070587 159.0 379.074493 54.0 379.078491 14.0 439.068207 24.0 439.07309 36.0 439.078003 34.0 439.083008 22.0 721.150696 39.0 721.161072 84.0 721.171509 132.0 721.181885 136.0 721.192322 89.0 721.202698 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327239 PEPMASS=917.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Afzelechin 7-glucoside (delta mass: 482.1694 Da; putative annotation: N/A; putative formula: C18H26N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8420:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327239 SCANS=5700 97.028702 15.0 123.042397 13.0 125.020699 23.0 129.435394 14.0 135.043594 13.0 137.023102 131.0 138.028793 24.0 151.035995 17.0 161.021301 26.0 165.010895 12.0 179.031296 19.0 181.049606 10.0 187.075104 31.0 189.048996 16.0 205.083405 36.0 227.072906 12.0 229.083099 33.0 231.069901 13.0 255.065903 22.0 273.076111 999.0 274.076599 73.0 287.088715 11.0 297.077087 11.0 298.07959 14.0 299.074493 35.0 315.08429 10.0 327.095001 13.0 435.1297 234.0 436.130798 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327240 PEPMASS=397.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of protirelin CollisionEnergy:102040 (delta mass: 35.9777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_B9_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327240 SCANS=5701 58.028599 49.0 67.0289 51.0 93.044601 11.0 96.9589 34.0 108.055603 157.0 113.070999 19.0 124.0392 11.0 127.0504 46.0 132.055801 218.0 132.060898 11.0 135.055405 18.0 153.066193 11.0 160.087494 11.0 167.0457 197.0 179.0457 39.0 189.114395 31.0 203.093704 999.0 204.078003 14.0 219.088806 17.0 233.104507 52.0 247.084106 390.0 263.115601 104.0 343.153687 57.0 361.164307 363.0 397.2276 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327241 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 428.2404 Da; putative annotation: N/A; putative formula: C27H32N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327241 SCANS=5702 57.0345 84.0 59.013901 999.0 68.995903 609.0 71.013901 588.0 73.029404 255.0 83.014099 162.0 85.029404 159.0 89.024498 542.0 91.458199 163.0 91.464104 219.0 98.939301 102.0 99.008797 140.0 101.024803 504.0 112.985703 536.0 113.024498 217.0 119.035698 107.0 131.035202 139.0 149.045898 244.0 161.045593 276.0 164.597305 93.0 165.092194 542.0 174.578796 86.0 191.0569 92.0 202.821899 103.0 207.102493 103.0 238.628296 114.0 344.130493 96.0 391.559387 105.0 399.240601 118.0 408.648499 99.0 524.132324 112.0 531.281799 322.0 547.346619 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327242 PEPMASS=783.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 482.0684 Da; putative annotation: N/A; putative formula: C24H20O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327242 SCANS=5703 55.9566 50.0 56.378899 48.0 61.755901 47.0 70.755096 55.0 95.013603 54.0 99.880302 58.0 107.3731 77.0 117.0345 99.0 125.024696 65.0 128.987701 58.0 145.029404 176.0 167.108307 69.0 169.029999 63.0 173.024506 170.0 173.0392 63.0 185.024597 89.0 189.018799 70.0 201.019302 105.0 203.034607 96.0 229.014008 185.0 249.041 113.0 257.01001 70.0 275.019501 498.0 283.997589 93.0 299.019897 424.0 299.990601 95.0 300.99881 999.0 340.684113 72.0 341.030212 104.0 343.006104 77.0 505.662811 80.0 520.334229 81.0 779.207886 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327243 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 314.1 Da; putative annotation: N/A; putative formula: C14H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327243 SCANS=5704 81.034599 32.0 83.014 14.0 93.034599 49.0 94.038002 19.0 119.050301 71.0 120.053703 39.0 123.045303 245.0 124.048599 108.0 125.024498 139.0 126.027901 51.0 135.045197 10.0 149.024506 15.0 151.003799 22.0 152.007095 11.0 167.035004 999.0 168.038406 566.0 179.035095 106.0 180.038498 77.0 189.055893 11.0 202.078796 51.0 230.090302 14.0 256.069794 13.0 273.076813 461.0 274.0802 933.0 435.129303 20.0 436.13269 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327244 PEPMASS=149.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 3.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S053:scan:7366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327244 SCANS=5705 116.0494 272.0 118.029099 183.0 131.039093 216.0 140.045395 200.0 144.045197 999.0 145.049103 156.0 146.056198 253.0 146.065796 126.0 147.064697 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327245 PEPMASS=387.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 196.0365 Da; putative annotation: N/A; putative formula: C3H9N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24e:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327245 SCANS=5706 57.033001 59.0 59.0121 148.0 71.012199 73.0 84.020203 43.0 85.027702 999.0 85.032898 58.0 87.007103 33.0 89.022598 117.0 92.188797 47.0 96.958397 77.0 101.022697 55.0 111.007202 99.0 113.022903 47.0 119.033203 39.0 123.043297 76.0 129.017502 91.0 133.012802 83.0 147.028198 101.0 151.0383 42.0 163.111694 61.0 168.865295 27.0 173.007996 37.0 177.018005 32.0 179.054993 34.0 191.018402 455.0 200.7957 32.0 207.101303 109.0 209.029099 882.0 341.109802 42.0 387.16449 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327246 PEPMASS=370.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 179.0336 Da; putative annotation: N/A; putative formula: C5H10NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24e:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327246 SCANS=5707 57.033001 73.0 61.1241 55.0 70.406898 51.0 71.012299 128.0 72.991501 135.0 83.852203 48.0 84.019798 55.0 85.027802 999.0 85.4888 52.0 87.174896 46.0 92.189102 135.0 101.0224 113.0 104.508003 61.0 109.028099 57.0 109.578598 68.0 111.007401 56.0 121.027199 63.0 129.017807 73.0 134.035294 174.0 135.043701 236.0 137.022797 337.0 137.820801 65.0 139.038605 69.0 147.028198 144.0 148.0513 112.0 152.906403 61.0 161.022705 131.0 164.522903 54.0 178.026199 278.0 179.033203 245.0 189.054504 249.0 191.018707 246.0 207.9702 61.0 209.0289 202.0 222.009705 57.0 223.060394 95.0 256.462311 67.0 310.490906 62.0 342.976196 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327247 PEPMASS=335.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 117.0787 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-58_NEG:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327247 SCANS=5708 91.880501 17.0 94.232201 15.0 114.990898 15.0 115.374802 16.0 116.051102 34.0 116.072197 260.0 119.3013 18.0 121.810997 18.0 126.993103 19.0 132.682907 16.0 134.014893 17.0 136.744003 17.0 145.850998 18.0 149.470901 17.0 152.385193 20.0 161.294998 18.0 194.814194 19.0 200.072098 74.0 201.332001 15.0 202.126297 44.0 206.263107 17.0 218.082306 999.0 226.439697 15.0 241.772202 16.0 246.114395 60.0 253.719604 15.0 263.140015 68.0 280.227905 17.0 291.17099 51.0 312.593292 16.0 334.786102 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327248 PEPMASS=659.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 330.2613 Da; putative annotation: N/A; putative formula: C19H40P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_RG10_01_8508:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327248 SCANS=5709 99.082397 14.0 139.110794 14.0 171.101807 90.0 172.100403 11.0 211.134003 101.0 229.142502 52.0 329.234589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327249 PEPMASS=601.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lecocarpinolide H (delta mass: 324.1313 Da; putative annotation: N/A; putative formula: C17H25O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_GG4_01_8439:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327249 SCANS=5710 80.387199 23.0 81.039001 13.0 109.064003 28.0 111.043602 19.0 118.704002 13.0 118.893799 16.0 141.067902 12.0 152.061707 17.0 157.098404 36.0 159.112106 12.0 166.077103 19.0 169.074203 27.0 169.102295 37.0 173.061203 14.0 185.096497 130.0 194.0522 15.0 195.059601 11.0 201.0896 12.0 203.076096 26.0 203.105301 51.0 204.0867 12.0 213.097 22.0 215.107101 48.0 229.084305 228.0 231.097794 25.0 233.115005 36.0 247.096603 18.0 249.1194 24.0 259.09549 322.0 277.106415 999.0 281.149689 15.0 294.132812 12.0 323.112701 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327250 PEPMASS=759.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 432.1061 Da; putative annotation: N/A; putative formula: C24H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327250 SCANS=5711 83.049797 267.0 84.0532 15.0 109.029404 58.0 121.029404 292.0 122.0327 20.0 147.045105 53.0 179.071304 52.0 205.086899 681.0 206.090302 89.0 217.087006 10.0 327.123993 999.0 328.127197 210.0 329.130005 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327251 PEPMASS=585.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_43NEG:scan:5059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327251 SCANS=5712 71.014 27.0 71.182701 14.0 75.009102 20.0 79.957603 39.0 85.029999 80.0 85.244797 14.0 93.257202 15.0 95.014297 57.0 96.960503 46.0 99.009102 44.0 100.3396 14.0 108.686798 18.0 109.029999 44.0 109.571198 13.0 110.207603 13.0 113.025101 271.0 117.019897 17.0 129.019501 14.0 135.046204 31.0 175.025803 58.0 200.405304 17.0 207.104202 140.0 210.993195 21.0 219.104797 15.0 254.983704 40.0 329.142212 999.0 329.177185 319.0 339.885803 16.0 409.052612 18.0 409.099915 380.0 409.135986 676.0 505.175507 459.0 505.212708 231.0 585.132385 386.0 585.171387 208.0 585.303711 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327252 PEPMASS=368.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 166.0116 Da; putative annotation: N/A; putative formula: C7H7N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327252 SCANS=5713 53.219002 11.0 54.431999 13.0 61.034199 11.0 65.496803 13.0 78.733498 13.0 80.965302 13.0 86.183403 10.0 86.659302 10.0 90.156403 11.0 100.041496 11.0 123.045502 13.0 148.209106 12.0 167.169205 11.0 202.078903 999.0 203.082703 117.0 218.118103 24.0 236.128006 15.0 259.681488 11.0 262.107086 26.0 280.121185 28.0 306.097198 29.0 306.139008 12.0 324.074402 16.0 324.105988 55.0 324.144501 14.0 350.061401 14.0 350.088898 40.0 368.067596 51.0 368.101501 342.0 368.139587 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327253 PEPMASS=637.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 456.3602 Da; putative annotation: N/A; putative formula: C30H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A6_Peach_Peach1:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327253 SCANS=5714 59.013199 38.0 61.987499 27.0 66.596802 19.0 68.995003 35.0 71.0131 102.0 71.256104 16.0 72.624802 21.0 75.152199 21.0 83.0494 27.0 89.023499 42.0 100.9599 22.0 101.024399 49.0 107.639198 22.0 112.985901 137.0 125.097298 134.0 181.072006 627.0 181.088501 17.0 187.098206 96.0 196.022797 23.0 227.092499 25.0 236.720505 27.0 255.230698 41.0 306.829498 21.0 397.101196 23.0 440.970306 24.0 455.357391 999.0 456.355103 25.0 457.364685 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327254 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 206.1216 Da; putative annotation: N/A; putative formula: C7H20N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060062:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327254 SCANS=5715 113.024399 32.0 131.035004 42.0 131.475403 12.0 131.492096 22.0 131.504898 13.0 131.512604 10.0 163.024307 11.0 175.024597 66.0 193.035095 999.0 198.858704 10.0 223.061005 21.0 223.097198 32.0 381.116913 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327255 PEPMASS=717.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 538.2984 Da; putative annotation: N/A; putative formula: C38H38N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327255 SCANS=5716 54.764 199.0 56.106499 189.0 59.012901 780.0 66.061096 211.0 66.838303 192.0 69.401703 212.0 71.0131 506.0 89.0242 430.0 96.3255 288.0 101.023903 358.0 113.024399 296.0 119.035103 301.0 179.056 396.0 182.395096 218.0 192.326706 270.0 198.4151 232.0 249.809296 220.0 522.84668 256.0 671.345581 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327256 PEPMASS=939.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 760.3359 Da; putative annotation: N/A; putative formula: C45H48N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327256 SCANS=5717 59.012901 999.0 71.0131 562.0 72.550598 252.0 85.029297 432.0 89.023697 796.0 101.024101 482.0 113.0243 360.0 119.282303 290.0 143.802597 276.0 179.056107 365.0 256.684296 355.0 355.844391 334.0 365.654114 307.0 399.923401 354.0 414.247803 344.0 556.310791 328.0 598.540588 334.0 606.277771 303.0 699.978088 358.0 896.631287 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327257 PEPMASS=475.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 162.055 Da; putative annotation: N/A; putative formula: H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:2699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327257 SCANS=5718 51.2304 49.0 56.1749 55.0 61.675598 51.0 66.336601 49.0 69.374496 52.0 74.511002 55.0 81.266998 50.0 179.108902 107.0 245.155197 130.0 263.140503 56.0 266.006409 57.0 273.399811 55.0 286.887695 71.0 308.508514 61.0 311.201996 85.0 313.218414 999.0 394.089111 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327258 PEPMASS=766.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Schaftoside (delta mass: 203.1131 Da; putative annotation: N/A; putative formula: C5H13N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:5649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327258 SCANS=5719 353.067291 75.0 365.066895 11.0 383.078491 62.0 395.081604 18.0 413.081299 15.0 425.085114 19.0 443.100311 65.0 473.110992 51.0 475.199493 12.0 503.127991 25.0 541.26062 11.0 545.138611 23.0 561.337585 22.0 563.14502 999.0 563.286377 18.0 766.280579 41.0 766.330017 17.0 766.364319 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327259 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_45NEG:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327259 SCANS=5720 55.821098 33.0 63.883598 34.0 84.064499 36.0 84.084 34.0 92.597801 37.0 116.051102 119.0 119.983498 37.0 127.870796 145.0 128.051193 67.0 130.067001 56.0 132.046295 207.0 144.040405 53.0 144.046402 999.0 158.062195 183.0 160.077698 71.0 166.856506 36.0 172.041595 805.0 186.056702 81.0 204.068405 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327260 PEPMASS=481.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_CID30_170918 (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327260 SCANS=5721 59.013901 26.0 71.013901 14.0 89.039497 26.0 95.014 24.0 101.039803 19.0 117.034698 81.0 119.050301 35.0 123.009201 29.0 125.024696 15.0 129.034698 36.0 132.021805 15.0 133.029495 46.0 145.029694 166.0 147.045395 60.0 157.029694 51.0 159.045197 28.0 161.024902 35.0 163.040497 69.0 172.017502 27.0 173.024597 108.0 174.0327 21.0 175.040604 43.0 177.019501 19.0 185.024506 71.0 189.019806 27.0 190.0271 27.0 191.035095 50.0 200.011703 36.0 201.019501 128.0 203.035095 88.0 213.019699 30.0 216.006699 16.0 217.014297 30.0 219.030106 27.0 226.998993 18.0 228.007294 26.0 229.014404 223.0 231.030396 34.0 245.008896 33.0 247.025497 20.0 249.039902 26.0 257.009888 126.0 258.01709 77.0 274.012207 15.0 275.020111 529.0 283.996399 64.0 299.992096 61.0 300.999207 999.0 421.041199 18.0 481.062714 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327261 PEPMASS=655.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 330.0867 Da; putative annotation: N/A; putative formula: C25H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327261 SCANS=5722 79.957001 14.0 183.011993 299.0 184.019608 52.0 197.027695 17.0 216.009705 170.0 297.152802 60.0 311.168213 11.0 325.184296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327262 PEPMASS=665.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 138.0677 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327262 SCANS=5723 83.050201 38.0 93.034698 17.0 93.0709 999.0 93.076302 13.0 109.029503 29.0 111.045197 59.0 121.029503 376.0 123.045197 60.0 137.024506 263.0 137.060806 247.0 155.035004 114.0 202.078796 28.0 265.071899 10.0 405.11911 92.0 421.114105 16.0 527.155579 774.0 665.223511 41.0 665.327515 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327263 PEPMASS=309.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Ser (delta mass: 57.9593 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D171_NEG:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327263 SCANS=5724 55.598701 30.0 55.951401 27.0 57.172501 24.0 60.189499 21.0 62.618198 27.0 71.013298 32.0 74.0242 102.0 85.040298 131.0 87.563103 25.0 91.054802 59.0 96.959503 90.0 97.0401 93.0 103.274101 23.0 105.676399 23.0 111.019402 89.0 111.529999 24.0 116.102097 22.0 129.054993 41.0 130.434402 22.0 152.940308 26.0 160.076294 58.0 164.071503 64.0 173.059006 24.0 177.1026 67.0 178.419693 25.0 180.012207 32.0 189.102798 77.0 221.092697 720.0 251.103195 999.0 308.435913 27.0 309.061798 105.0 309.172211 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327264 PEPMASS=893.794 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 34:1 (delta mass: 58.2598 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:EO3-2-2:scan:4834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327264 SCANS=5725 125.538101 15.0 135.960098 14.0 140.873703 13.0 152.996094 32.0 154.829697 15.0 168.918304 18.0 199.341293 17.0 213.365402 15.0 233.103302 16.0 241.012207 82.0 255.233597 51.0 255.989304 17.0 281.248901 141.0 282.252014 27.0 320.201996 14.0 360.594391 16.0 362.578186 14.0 391.225006 60.0 417.23999 24.0 442.553711 17.0 553.279724 65.0 579.294617 21.0 833.517883 90.0 835.535522 999.0 893.607422 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327265 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 46.0574 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_5_Col_FR_0h_5ul_ddms2:scan:3953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327265 SCANS=5726 57.0336 159.0 59.012901 239.0 68.994904 40.0 71.012901 284.0 73.028603 17.0 74.989899 64.0 75.007896 87.0 83.013 28.0 85.028603 160.0 87.007896 236.0 89.023499 72.0 93.033699 173.0 97.028503 19.0 99.007896 311.0 101.023598 17.0 111.008102 39.0 113.023697 27.0 117.0187 25.0 117.033798 18.0 121.028702 464.0 129.0186 829.0 132.020905 16.0 133.101501 21.0 135.044495 78.0 135.117203 223.0 141.018799 45.0 141.867493 18.0 147.029099 54.0 147.044601 44.0 149.009094 40.0 149.023804 999.0 152.011002 35.0 154.898102 22.0 154.973602 16.0 159.029205 104.0 161.096802 32.0 163.039505 57.0 164.047302 577.0 165.018707 37.0 169.050293 18.0 177.0401 355.0 179.070801 58.0 179.1073 515.0 193.014008 174.0 194.904007 19.0 208.037598 238.0 217.701797 27.0 223.028503 177.0 223.061005 148.0 223.095398 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327266 PEPMASS=510.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 335.174 Da; putative annotation: N/A; putative formula: C11H25N7O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_28NEG:scan:4850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327266 SCANS=5727 55.135201 16.0 55.971699 16.0 56.151199 17.0 57.398102 17.0 57.673901 15.0 71.013702 46.0 75.008598 72.0 82.4916 16.0 85.029602 371.0 87.008698 72.0 89.0243 26.0 91.355499 17.0 93.027397 16.0 95.014099 168.0 96.959999 26.0 99.009003 143.0 103.003502 50.0 104.367401 19.0 109.862198 19.0 113.024696 999.0 115.003899 47.0 117.019302 56.0 121.029701 102.0 129.019394 50.0 135.678406 16.0 136.040604 71.0 144.673996 19.0 154.1241 120.0 155.562698 17.0 156.9814 18.0 175.025299 266.0 180.103607 84.0 183.7789 20.0 194.082703 21.0 198.114105 80.0 208.599396 16.0 212.128799 30.0 260.11731 17.0 290.123413 29.0 290.177399 276.0 302.14151 31.0 305.062805 39.0 320.086914 85.0 334.167297 570.0 359.844696 20.0 385.715393 18.0 447.128387 22.0 473.944794 34.0 510.200012 817.0 510.253998 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327267 PEPMASS=628.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Aminoimidazole-4-carboxamide-1-.beta.D-ribofuranosyl 5'-monophosphate (delta mass: 291.0997 Da; putative annotation: N/A; putative formula: C9H17N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:5712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327267 SCANS=5728 78.957199 241.0 96.9702 301.0 99.110298 52.0 153.037399 52.0 156.472794 52.0 165.979401 52.0 168.009796 60.0 173.006699 52.0 185.031799 52.0 227.318497 52.0 227.505005 52.0 290.097198 52.0 299.113708 52.0 300.040497 181.0 301.046692 52.0 318.049286 52.0 319.045105 60.0 320.024811 60.0 327.03949 60.0 327.189392 52.0 337.057404 999.0 346.056885 52.0 362.086609 52.0 406.900391 52.0 423.992004 52.0 456.016205 52.0 486.049896 52.0 508.008911 60.0 549.922974 52.0 563.971985 52.0 565.367981 52.0 568.03772 52.0 584.161194 60.0 623.104309 52.0 627.799927 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327268 PEPMASS=242.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Nov_m13:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327268 SCANS=5729 78.954803 20.0 79.953003 28.0 119.049301 53.0 130.086502 11.0 160.039703 31.0 161.042892 19.0 162.055405 999.0 163.039398 73.0 163.058701 96.0 242.012802 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327269 PEPMASS=403.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 206.0721 Da; putative annotation: N/A; putative formula: C9H11N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327269 SCANS=5730 123.005898 32.0 138.030502 136.0 151.038803 15.0 153.052597 101.0 159.227402 10.0 166.997803 17.0 181.012497 10.0 182.017899 157.0 196.943405 18.0 197.042999 999.0 198.044006 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327270 PEPMASS=297.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 87.0086 Da; putative annotation: N/A; putative formula: H2N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._SPIL_1-A,5_01_18274:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327270 SCANS=5731 210.032501 905.0 211.036194 98.0 238.026505 70.0 253.051102 999.0 254.053894 137.0 255.036407 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327271 PEPMASS=172.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 27.9934 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327271 SCANS=5732 78.955002 11.0 112.987198 12.0 116.051498 17.0 130.087296 20.0 143.049805 12.0 144.045197 999.0 145.048706 62.0 145.065308 18.0 172.038895 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327272 PEPMASS=365.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 214.0623 Da; putative annotation: N/A; putative formula: C7H11N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327272 SCANS=5733 58.777199 21.0 59.0131 237.0 60.986301 39.0 69.034103 27.0 70.3657 23.0 71.013298 235.0 73.028801 42.0 79.999298 23.0 80.904503 25.0 83.044701 22.0 89.024101 132.0 101.024101 72.0 119.034897 33.0 141.016296 31.0 143.807205 28.0 151.061096 999.0 151.0737 33.0 151.317398 26.0 153.024704 21.0 173.043594 157.0 193.049194 689.0 198.391602 27.0 213.055099 73.0 221.938797 26.0 324.230286 26.0 325.111206 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327273 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327273 SCANS=5734 59.0121 999.0 60.0163 49.0 71.012199 702.0 71.137703 49.0 74.774803 50.0 85.027802 80.0 89.022598 576.0 101.022903 379.0 113.022697 253.0 119.033699 86.0 166.053604 183.0 167.056305 78.0 179.054596 92.0 202.065308 53.0 325.113495 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327274 PEPMASS=360.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 169.035 Da; putative annotation: N/A; putative formula: C11H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327274 SCANS=5735 57.032799 20.0 62.841499 12.0 85.027802 128.0 87.007103 247.0 100.310799 11.0 111.007103 999.0 118.437698 12.0 129.017395 16.0 156.287094 11.0 167.008499 12.0 169.010406 12.0 173.007904 43.0 191.018707 914.0 213.001297 55.0 224.671005 11.0 247.059402 13.0 310.751587 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327275 PEPMASS=409.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 216.0247 Da; putative annotation: N/A; putative formula: C6H11N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327275 SCANS=5736 50.504902 104.0 53.917099 121.0 58.564701 98.0 59.012501 608.0 61.8297 111.0 67.756798 108.0 71.012398 453.0 72.991798 919.0 73.028198 171.0 78.464699 106.0 85.028099 452.0 89.022903 337.0 101.022697 307.0 103.002296 367.0 113.023102 999.0 131.0336 351.0 133.012604 306.0 147.910706 123.0 173.831406 207.0 177.173401 144.0 193.0345 879.0 197.673401 134.0 242.794098 155.0 245.026199 143.0 396.770996 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327276 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 86.0355 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327276 SCANS=5737 52.294399 15.0 56.4902 14.0 57.0331 36.0 59.009998 22.0 59.012501 233.0 68.996696 16.0 70.528603 14.0 70.546799 14.0 71.012299 181.0 72.991501 54.0 73.028099 31.0 75.007301 91.0 79.955902 15.0 85.027901 226.0 87.007004 90.0 89.023003 35.0 90.572601 16.0 91.683502 15.0 94.978996 18.0 95.012199 59.0 97.028 49.0 98.464203 15.0 99.007103 88.0 102.629402 16.0 108.097801 17.0 113.023003 162.0 115.002602 32.0 117.017899 62.0 135.0802 84.0 153.679993 17.0 164.046799 999.0 164.076202 17.0 175.023499 20.0 179.058105 12.0 179.070404 539.0 264.080811 18.0 269.667999 17.0 310.480988 16.0 342.188599 17.0 355.103485 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327277 PEPMASS=423.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 112.0503 Da; putative annotation: N/A; putative formula: C2H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327277 SCANS=5738 71.013802 22.0 73.029404 11.0 81.0345 85.0 83.050201 777.0 83.0532 23.0 83.054604 21.0 85.029404 16.0 93.0345 126.0 101.024399 18.0 107.050301 11.0 109.029503 187.0 111.045197 350.0 113.024399 27.0 121.029503 513.0 121.037399 10.0 123.045197 999.0 123.0504 20.0 123.053101 17.0 123.055496 11.0 127.0401 25.0 137.024506 296.0 149.024597 11.0 150.032196 21.0 155.035004 577.0 161.045593 55.0 165.055801 15.0 195.066299 11.0 202.078796 78.0 202.095795 13.0 215.071396 23.0 285.097809 15.0 317.087891 26.0 423.097107 14.0 423.129608 333.0 423.17981 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327278 PEPMASS=327.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 148.0198 Da; putative annotation: N/A; putative formula: C5H8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327278 SCANS=5739 57.0382 101.0 59.0158 368.0 62.9921 45.0 71.014503 200.0 73.034103 73.0 75.015503 66.0 89.0261 618.0 101.009697 115.0 101.024002 248.0 113.026001 182.0 113.037003 61.0 119.027298 21.0 119.036003 301.0 129.017303 86.0 130.0242 65.0 131.034302 131.0 147.013794 254.0 147.073105 92.0 149.040695 93.0 159.034103 96.0 161.0513 72.0 165.074997 999.0 177.043793 127.0 179.055206 102.0 327.098694 464.0 327.131195 755.0 327.154602 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327279 PEPMASS=261.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 91.9937 Da; putative annotation: N/A; putative formula: C2H4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327279 SCANS=5740 79.958504 121.0 108.021004 18.0 123.044197 172.0 124.0467 17.0 137.095901 54.0 149.097397 12.0 150.565704 14.0 151.039398 999.0 152.041901 142.0 166.061905 91.0 167.067307 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327280 PEPMASS=519.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 326.1237 Da; putative annotation: N/A; putative formula: C14H22N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327280 SCANS=5741 91.800499 26.0 109.028099 51.0 121.028 12.0 133.028107 24.0 134.035706 22.0 135.044098 31.0 137.022995 43.0 139.038803 10.0 149.022995 15.0 161.023193 104.0 178.026199 17.0 179.033905 15.0 193.049698 999.0 194.052704 20.0 207.065308 77.0 267.066803 12.0 283.097107 16.0 285.113098 70.0 325.107391 14.0 327.123413 83.0 518.319885 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327281 PEPMASS=444.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 103.0639 Da; putative annotation: N/A; putative formula: C4H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:4167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327281 SCANS=5742 50.504501 16.0 58.088699 16.0 59.012199 26.0 61.9869 44.0 64.819397 18.0 64.9104 18.0 68.8769 17.0 71.012497 32.0 89.022903 233.0 90.126701 19.0 101.022797 37.0 102.012001 20.0 113.022903 86.0 119.0336 84.0 150.243698 20.0 161.0448 38.0 179.054703 188.0 259.128601 21.0 269.909393 19.0 275.877686 20.0 299.980896 22.0 341.108887 999.0 342.110596 46.0 383.861511 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327282 PEPMASS=198.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-o-Tyrosine (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0183_3:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327282 SCANS=5743 57.033298 89.0 66.0336 147.0 66.0354 10.0 72.007797 31.0 74.023499 10.0 86.023499 13.0 93.033302 11.0 94.064903 84.0 107.048897 106.0 111.0439 31.0 118.064903 24.0 119.049004 303.0 120.0522 10.0 123.0438 11.0 134.059799 50.0 136.075607 999.0 137.059601 31.0 137.078903 59.0 162.054993 32.0 163.039001 30.0 180.065704 807.0 181.049805 20.0 181.069107 41.0 198.076508 81.0 198.087204 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327283 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 15.0204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327283 SCANS=5744 121.028503 91.0 135.044495 12.0 166.062805 999.0 181.086395 75.0 210.052994 274.0 225.076599 398.0 225.111496 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327284 PEPMASS=347.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 129.1222 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:C18_RH2O_NEG_3:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327284 SCANS=5745 90.281197 148.0 107.049599 208.0 108.5233 157.0 130.397705 195.0 137.096695 193.0 163.075607 175.0 218.031799 873.0 241.158997 165.0 245.151505 149.0 259.170197 364.0 275.092896 438.0 285.152313 265.0 285.187286 194.0 303.124786 302.0 303.160187 791.0 303.197113 309.0 303.29361 212.0 347.113312 345.0 347.149994 621.0 347.1922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327285 PEPMASS=356.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327285 SCANS=5746 50.427502 13.0 65.379501 14.0 66.950699 13.0 85.081001 13.0 94.7024 11.0 96.959801 251.0 104.317398 14.0 113.070297 13.0 136.566193 14.0 138.365097 13.0 138.970306 530.0 168.980698 17.0 173.459396 168.0 175.150803 12.0 176.926102 19.0 177.423904 13.0 198.991501 667.0 223.061401 13.0 236.947495 59.0 240.811295 15.0 258.012787 17.0 258.028687 999.0 258.040588 12.0 304.453796 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327286 PEPMASS=337.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 164.006 Da; putative annotation: N/A; putative formula: C5H9O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_2LM_BESC-13-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run196:scan:4716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327286 SCANS=5747 59.013199 28.0 73.028999 35.0 89.737701 10.0 93.034401 89.0 93.996696 13.0 99.3993 11.0 109.029404 21.0 111.045197 65.0 126.515404 13.0 129.019501 11.0 137.024506 56.0 141.016403 31.0 143.034698 17.0 155.034897 40.0 156.553604 12.0 173.045395 539.0 191.055695 49.0 255.048599 999.0 271.893097 12.0 321.57901 11.0 337.077515 68.0 337.110413 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327287 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1575 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C8:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327287 SCANS=5748 51.079201 84.0 51.3773 79.0 57.955002 87.0 59.013199 330.0 71.013496 241.0 84.803299 92.0 87.0084 193.0 89.024101 466.0 101.0242 318.0 111.334801 108.0 113.024803 130.0 143.035294 127.0 144.785706 120.0 158.738602 108.0 159.319107 111.0 165.0569 129.0 169.087708 228.0 179.057098 242.0 187.097198 999.0 236.951508 108.0 259.20929 103.0 272.814789 135.0 313.760712 116.0 383.120514 176.0 505.238586 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327288 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.0891 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327288 SCANS=5749 50.164398 13.0 50.462399 13.0 51.555901 11.0 59.013699 88.0 60.244999 16.0 71.013603 53.0 72.992996 31.0 75.008598 88.0 79.780403 14.0 85.029404 214.0 87.008202 17.0 89.024498 20.0 92.064499 36.0 95.013603 75.0 97.098198 16.0 97.244003 17.0 99.008797 77.0 103.003502 74.0 113.024399 999.0 117.018997 38.0 123.044899 25.0 129.018997 29.0 129.753403 17.0 134.140396 17.0 135.080902 22.0 153.091995 336.0 157.014496 28.0 175.024704 316.0 186.388107 17.0 193.035294 88.0 197.081894 643.0 234.524994 17.0 314.042114 17.0 330.363098 21.0 373.114899 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327289 PEPMASS=339.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0555 Da; putative annotation: 4-Methoxycinnamic acid; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_57_st2a_Amb_6h_5ul_ddms2:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327289 SCANS=5750 55.017799 19.0 57.018902 16.0 57.573502 16.0 58.047501 17.0 59.012699 691.0 61.865501 18.0 71.011299 23.0 71.012703 288.0 72.991798 22.0 73.028198 19.0 73.740997 19.0 83.012802 24.0 83.049004 28.0 85.028297 84.0 87.0075 31.0 89.023201 229.0 91.164597 17.0 98.534401 15.0 101.023102 171.0 109.564003 23.0 110.616898 17.0 111.0438 23.0 113.023102 85.0 115.028702 18.0 119.0336 119.0 129.054504 72.0 131.052307 100.0 147.026703 22.0 159.047394 110.0 166.606506 19.0 173.063507 28.0 176.029099 22.0 176.034393 120.0 177.037399 127.0 177.057999 999.0 179.069901 22.0 193.917801 18.0 194.003403 23.0 201.979599 17.0 215.353607 19.0 219.068893 60.0 280.843811 17.0 339.091095 50.0 339.110687 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327290 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 324.1067 Da; putative annotation: TREHALOSE; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327290 SCANS=5751 59.014702 177.0 59.022499 201.0 71.016296 325.0 73.030899 105.0 85.033997 28.0 88.753998 132.0 89.024498 999.0 89.045998 118.0 101.024399 356.0 113.027298 672.0 119.034302 101.0 131.033997 882.0 149.046494 376.0 161.044006 156.0 191.054794 893.0 473.149811 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327291 PEPMASS=605.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0436 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARATE; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327291 SCANS=5752 57.033199 442.0 59.012402 698.0 59.0149 118.0 67.347603 80.0 71.482597 89.0 75.491402 76.0 78.9571 82.0 96.958603 195.0 101.023201 214.0 136.183105 97.0 145.085999 261.0 153.784607 86.0 173.117294 91.0 187.097198 199.0 289.883698 103.0 293.748291 94.0 299.165314 437.0 461.220001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327292 PEPMASS=531.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.0608 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327292 SCANS=5753 55.018799 54.0 55.141998 30.0 57.0345 32.0 58.005901 105.0 59.013901 999.0 60.539902 26.0 71.013901 929.0 72.993301 153.0 73.029503 95.0 83.013901 152.0 85.029701 261.0 85.761902 26.0 87.008698 96.0 89.024498 868.0 95.013901 94.0 97.029602 66.0 101.024498 636.0 113.0159 40.0 113.024498 466.0 119.035202 399.0 125.024597 37.0 131.034897 65.0 143.034805 154.0 149.045197 59.0 161.0457 325.0 169.164993 31.0 179.050598 480.0 192.166 31.0 207.071594 323.0 215.050507 76.0 221.046402 297.0 221.418701 32.0 262.601013 27.0 263.039795 40.0 303.066895 73.0 304.804108 37.0 304.835785 36.0 320.336212 32.0 334.967194 28.0 351.078491 47.0 369.090515 88.0 531.116699 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327293 PEPMASS=531.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 266.0911 Da; putative annotation: 1,1'-(Ethane-1,2-diyl)bis(5-oxopyrrolidine-3-carboxylic acid); putative formula: C12H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1D:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327293 SCANS=5754 92.050301 40.0 128.034698 32.0 135.056198 77.0 136.0401 237.0 173.464203 18.0 177.102997 97.0 203.082306 19.0 221.092896 198.0 247.072296 71.0 265.082794 999.0 265.099396 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327294 PEPMASS=479.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 304.2406 Da; putative annotation: 15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ91_neg_1:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327294 SCANS=5755 57.033501 33.0 59.012798 168.0 71.012802 122.0 72.991997 33.0 73.028503 16.0 75.007698 72.0 75.806503 11.0 78.917801 17.0 80.915703 16.0 83.012802 12.0 85.028503 410.0 87.007797 33.0 89.0233 31.0 95.012802 134.0 99.007698 126.0 103.002502 66.0 111.043701 25.0 113.023399 692.0 115.002602 28.0 117.018303 50.0 129.018402 39.0 157.013702 11.0 175.0242 126.0 193.034897 28.0 218.670502 11.0 218.697098 25.0 303.233185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327295 PEPMASS=223.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 57.9595 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327295 SCANS=5756 59.012901 26.0 59.013302 36.0 59.013699 29.0 71.012398 22.0 71.012901 40.0 71.013496 54.0 71.014099 43.0 71.014603 25.0 72.991501 21.0 72.992104 37.0 72.992699 52.0 72.993301 46.0 72.993797 28.0 75.005898 24.0 75.0065 63.0 75.007103 200.0 75.007698 391.0 75.0084 586.0 75.009003 556.0 75.009598 347.0 75.010201 154.0 75.010803 35.0 87.008499 18.0 87.0093 18.0 97.026001 22.0 97.027 32.0 97.027901 28.0 129.017105 44.0 129.018402 75.0 129.019806 90.0 129.021194 64.0 129.022598 35.0 156.940002 20.0 156.941895 36.0 156.943695 44.0 156.945602 32.0 156.947403 18.0 165.032104 25.0 165.034103 109.0 165.036102 379.0 165.038101 704.0 165.0401 999.0 165.042099 868.0 165.044098 530.0 165.046097 221.0 165.048203 67.0 165.050201 27.0 165.0522 20.0 205.007797 26.0 205.010498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327296 PEPMASS=601.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 426.2541 Da; putative annotation: N/A; putative formula: C24H43PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327296 SCANS=5757 59.013401 88.0 71.013 126.0 71.013199 242.0 71.013496 359.0 71.013802 335.0 71.014099 207.0 71.014397 88.0 72.992996 94.0 75.008301 127.0 75.008598 170.0 75.008904 136.0 85.028603 159.0 85.028999 338.0 85.029297 531.0 85.029701 554.0 85.030098 364.0 85.030403 179.0 87.008499 138.0 87.008904 175.0 87.0093 132.0 95.013496 141.0 95.014 174.0 95.014397 130.0 99.008301 150.0 99.008698 222.0 99.009201 204.0 99.009697 126.0 113.023102 290.0 113.023598 616.0 113.0242 968.0 113.024803 999.0 113.025299 655.0 113.025902 324.0 113.026497 90.0 121.0289 138.0 121.029602 184.0 121.030197 147.0 121.0308 86.0 159.031204 122.0 159.032196 195.0 159.033096 207.0 159.034103 138.0 175.023895 117.0 175.024994 156.0 175.026093 126.0 425.236603 115.0 425.240692 205.0 425.244904 282.0 425.248993 238.0 425.253204 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327297 PEPMASS=331.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 166.0483 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_86_Top10_posneg:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327297 SCANS=5758 59.013302 17.0 59.0135 16.0 71.0131 24.0 71.013397 38.0 71.013702 40.0 71.014 26.0 71.014198 13.0 72.992302 31.0 72.992599 53.0 72.992897 69.0 72.993202 53.0 72.9935 31.0 75.007301 16.0 75.007599 60.0 75.007896 200.0 75.008202 367.0 75.008499 517.0 75.008797 445.0 75.009102 270.0 75.009399 109.0 75.009804 31.0 85.029297 13.0 85.029602 15.0 87.0084 19.0 87.008797 25.0 87.009201 21.0 87.009598 12.0 129.018295 20.0 129.018997 33.0 129.019699 35.0 129.020401 23.0 147.028397 15.0 147.029205 26.0 147.030106 33.0 147.030899 25.0 147.031799 14.0 165.034103 16.0 165.035202 21.0 165.036194 29.0 165.037201 98.0 165.038193 340.0 165.0392 668.0 165.040207 999.0 165.041199 938.0 165.042206 590.0 165.043198 268.0 165.044205 76.0 165.045197 28.0 165.046204 23.0 165.047195 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327298 PEPMASS=409.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 234.0869 Da; putative annotation: N/A; putative formula: C17H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327298 SCANS=5759 53.418301 20.0 56.733002 20.0 59.013401 76.0 64.418602 25.0 68.669098 25.0 71.013702 73.0 72.992996 26.0 75.008797 38.0 78.9589 114.0 81.433502 25.0 83.515404 28.0 85.029503 219.0 87.008499 30.0 88.015503 22.0 89.024498 35.0 92.063103 23.0 95.013802 88.0 99.008499 43.0 103.003601 93.0 113.016403 31.0 113.024399 999.0 117.018898 31.0 118.394096 24.0 118.506401 28.0 122.848999 25.0 129.019501 43.0 141.412201 24.0 152.995804 512.0 157.014008 30.0 165.091904 697.0 165.104904 47.0 175.024796 447.0 181.507401 32.0 188.535995 24.0 193.035507 105.0 233.079102 191.0 241.692596 27.0 260.188202 27.0 264.996704 36.0 273.170807 59.0 313.298187 28.0 341.122314 137.0 409.185089 102.0 409.233307 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327299 PEPMASS=397.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.1596 Da; putative annotation: N/A; putative formula: C10H18N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327299 SCANS=5760 51.011002 29.0 53.3498 36.0 57.935699 34.0 59.0135 88.0 63.326599 37.0 71.013603 72.0 72.992897 104.0 74.9879 35.0 75.0084 48.0 84.337196 40.0 85.029404 200.0 87.008301 46.0 89.024399 55.0 95.013603 59.0 103.003403 107.0 113.017899 26.0 113.024399 999.0 124.423103 41.0 131.035202 51.0 133.014404 107.0 133.065994 66.0 157.102997 70.0 159.117401 43.0 175.024902 402.0 193.035904 104.0 209.079697 123.0 221.082993 47.0 221.117706 85.0 233.119995 37.0 298.451508 45.0 326.971008 50.0 397.107208 97.0 397.152008 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327300 PEPMASS=631.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 452.2563 Da; putative annotation: N/A; putative formula: C28H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327300 SCANS=5761 56.261501 116.0 59.012699 280.0 61.105999 113.0 62.2187 118.0 67.829697 527.0 68.994003 123.0 71.012497 390.0 83.512703 116.0 89.023102 687.0 97.005997 140.0 101.022903 208.0 110.998398 121.0 112.293602 127.0 112.984802 156.0 113.023102 298.0 119.033997 261.0 143.034103 192.0 161.044403 168.0 179.055206 999.0 225.060699 301.0 248.715103 125.0 315.85791 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327301 PEPMASS=1452.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385688-01!3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 727.1959 Da; putative annotation: N/A; putative formula: C44H29N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3197:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327301 SCANS=5762 169.004501 12.0 178.998306 33.0 227.044907 11.0 255.027695 59.0 256.035309 18.0 283.024506 441.0 284.030792 849.0 285.039215 320.0 286.042908 36.0 429.088287 23.0 430.09259 307.0 431.099487 115.0 447.089111 32.0 579.134521 999.0 580.139526 200.0 581.148926 70.0 582.15509 17.0 599.307495 10.0 613.153198 16.0 725.193298 667.0 726.195923 249.0 727.201721 64.0 728.204712 24.0 950.920776 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327302 PEPMASS=1390.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Physodic acid (delta mass: 921.0079 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3305:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327302 SCANS=5763 107.086502 15.0 133.100296 27.0 149.0215 26.0 167.030197 16.0 173.078796 14.0 212.048996 30.0 216.144196 16.0 219.459396 15.0 223.104095 28.0 225.058899 25.0 226.065094 46.0 231.107498 16.0 236.091202 15.0 239.072098 18.0 239.145096 17.0 247.098404 50.0 253.089203 22.0 255.144699 19.0 260.029694 20.0 267.101013 15.0 282.12851 15.0 283.133087 91.0 285.113312 31.0 306.083313 14.0 310.117889 50.0 311.093597 14.0 314.118103 31.0 316.088196 24.0 324.137695 92.0 326.115906 34.0 327.121094 36.0 337.15509 32.0 339.196014 22.0 353.206787 27.0 357.209503 78.0 369.140594 24.0 380.209412 23.0 381.208099 475.0 382.212402 81.0 383.185913 305.0 384.186005 44.0 384.215393 29.0 412.183594 52.0 424.990692 16.0 425.197906 579.0 426.200989 105.0 451.180786 27.0 469.187103 999.0 470.194885 300.0 471.196686 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327303 PEPMASS=376.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.0951 Da; putative annotation: N/A; putative formula: C12H11N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_26_HILICneg:scan:11066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327303 SCANS=5764 49.4762 113.0 59.013802 576.0 71.013702 210.0 89.024597 610.0 96.615898 114.0 101.024902 164.0 113.024498 213.0 116.072601 373.0 127.125504 148.0 128.035995 302.0 157.133301 170.0 161.046402 236.0 179.057007 999.0 201.124695 182.0 227.105194 215.0 245.115204 474.0 317.140808 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327304 PEPMASS=410.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 231.111 Da; putative annotation: N/A; putative formula: C10H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:10304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327304 SCANS=5765 52.393799 189.0 53.361698 156.0 59.013802 999.0 71.014 200.0 89.024597 352.0 101.024399 255.0 119.034401 230.0 248.1138 566.0 410.163605 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327305 PEPMASS=549.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 222.0863 Da; putative annotation: N/A; putative formula: C8H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327305 SCANS=5766 52.965401 19.0 57.033901 34.0 74.624496 18.0 77.272903 18.0 81.343201 20.0 83.049797 288.0 84.053001 19.0 84.307899 17.0 88.415398 17.0 89.024101 18.0 93.834198 19.0 109.029602 56.0 117.338799 17.0 117.841904 17.0 120.840797 18.0 121.029404 280.0 122.0327 19.0 135.804901 19.0 147.045105 60.0 153.534897 20.0 158.951797 18.0 169.014099 25.0 179.070908 66.0 192.351196 19.0 195.100098 662.0 196.103806 36.0 205.086807 634.0 206.090302 85.0 209.079498 62.0 210.082596 21.0 213.110794 22.0 221.079407 919.0 222.082901 107.0 227.068893 169.0 227.128601 29.0 239.090103 150.0 276.828613 18.0 327.123688 999.0 328.127014 229.0 345.060913 18.0 345.708588 19.0 348.217499 20.0 349.107086 232.0 350.108307 56.0 359.955994 21.0 384.226288 21.0 395.777191 19.0 525.346619 21.0 526.351929 18.0 533.59137 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327306 PEPMASS=589.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1359 Da; putative annotation: N/A; putative formula: C16H24P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327306 SCANS=5767 59.0131 26.0 71.013199 44.0 73.929802 21.0 78.1866 21.0 83.049698 276.0 83.292603 22.0 88.060501 21.0 88.362999 21.0 89.023903 43.0 90.426903 22.0 91.912498 51.0 91.914803 34.0 92.016403 23.0 93.034103 65.0 100.408501 20.0 101.0242 27.0 103.776497 26.0 109.029404 27.0 112.985603 111.0 113.024399 34.0 115.076202 45.0 119.035004 32.0 121.029297 335.0 125.097198 35.0 129.091995 62.0 146.388 25.0 150.832993 24.0 158.365204 26.0 169.014297 29.0 185.1185 118.0 187.096802 26.0 189.091904 116.0 205.086807 552.0 206.0905 63.0 209.118805 46.0 235.134003 65.0 248.960495 28.0 253.092697 60.0 289.180908 31.0 292.048615 28.0 307.191589 83.0 311.128815 999.0 312.132507 254.0 315.433289 25.0 327.124115 37.0 343.486115 28.0 371.106506 24.0 441.031708 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327307 PEPMASS=457.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 142.0627 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:12052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327307 SCANS=5768 52.016399 24.0 59.0131 35.0 61.987701 57.0 65.210403 21.0 65.907997 25.0 66.083397 29.0 71.013199 39.0 82.045197 24.0 87.913597 25.0 89.922501 26.0 91.9142 41.0 95.049896 121.0 103.239403 26.0 112.985703 28.0 113.060799 573.0 114.064102 77.0 115.076401 27.0 115.385399 29.0 123.7342 30.0 125.097099 71.0 133.994293 31.0 146.961502 36.0 147.081497 55.0 148.793198 25.0 149.060593 130.0 166.455002 27.0 173.425903 27.0 174.956207 144.0 176.399902 27.0 183.138794 28.0 187.097504 59.0 215.128601 147.0 216.066101 30.0 244.684097 27.0 297.148895 68.0 315.145386 19.0 315.160095 999.0 316.163208 223.0 411.217499 325.0 412.220398 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327308 PEPMASS=897.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 434.1208 Da; putative annotation: N/A; putative formula: C19H18N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327308 SCANS=5769 151.003799 88.0 161.024506 20.0 163.003799 16.0 178.998703 42.0 202.078796 98.0 202.100998 12.0 227.035202 13.0 243.029907 46.0 254.022202 21.0 255.029907 176.0 271.024811 382.0 271.060486 12.0 272.032715 17.0 273.040588 11.0 283.024597 13.0 300.027496 960.0 301.035309 209.0 433.113495 40.0 463.087799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327309 PEPMASS=443.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 102.033 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327309 SCANS=5770 59.012901 227.0 61.366402 169.0 71.012497 252.0 80.002701 156.0 80.844101 147.0 88.367798 155.0 89.023399 999.0 101.0233 240.0 113.023598 270.0 119.033501 218.0 124.972801 148.0 128.034302 467.0 131.0345 198.0 185.056595 269.0 281.078186 172.0 300.934204 152.0 317.146301 767.0 443.173615 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327310 PEPMASS=689.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 446.1944 Da; putative annotation: N/A; putative formula: C27H31N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327310 SCANS=5771 50.879002 12.0 51.159801 12.0 51.855701 14.0 52.8358 12.0 54.341599 14.0 67.041298 13.0 67.385101 12.0 75.947197 14.0 82.7826 15.0 83.119301 14.0 99.008499 99.0 116.677101 18.0 125.0243 18.0 169.014099 31.0 177.507507 19.0 181.123306 95.0 189.092194 28.0 199.134094 46.0 207.102402 140.0 209.292404 18.0 225.113205 328.0 226.117096 51.0 229.930695 19.0 243.123703 999.0 244.127106 124.0 273.588501 16.0 300.999603 21.0 327.122589 21.0 334.443909 17.0 415.395996 16.0 434.407104 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327311 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 250.1204 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327311 SCANS=5772 50.187698 58.0 51.254101 65.0 59.0098 106.0 59.012501 999.0 61.749901 60.0 69.119499 94.0 69.123497 479.0 71.012398 494.0 85.027901 106.0 89.023102 297.0 89.548698 68.0 96.777603 149.0 101.023003 287.0 113.022797 166.0 119.033401 191.0 161.132004 196.0 205.106003 73.0 205.123001 813.0 212.148697 66.0 249.113205 816.0 281.451996 70.0 408.448486 76.0 412.762085 69.0 429.166199 86.0 429.214691 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327312 PEPMASS=1133.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380468-01_C27H36O14_1,3-Cyclohexanedione, 5-hydroxy-6-(2-hydroxy-2-methylpropylidene)-2,2,4,4-tetramethyl-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-, (6Z)- (delta mass: 550.1735 Da; putative annotation: N/A; putative formula: C24H30N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8235:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327312 SCANS=5773 85.027298 11.0 95.010002 17.0 101.024101 12.0 111.0065 15.0 123.007698 124.0 124.016098 64.0 125.025101 123.0 127.002899 14.0 139.002701 71.0 140.011902 62.0 141.019897 87.0 151.002701 78.0 166.996994 290.0 167.0336 13.0 168.006897 193.0 169.012894 575.0 170.014099 14.0 177.041702 59.0 179.035599 10.0 181.008301 15.0 185.008499 11.0 191.000504 17.0 209.010605 13.0 209.042603 11.0 210.013397 19.0 211.024002 391.0 237.116898 16.0 241.033203 64.0 269.031006 60.0 270.03891 83.0 271.045288 999.0 272.047913 71.0 281.065491 10.0 313.058807 46.0 329.050903 55.0 330.061188 15.0 331.066895 427.0 332.065796 16.0 373.148987 19.0 485.167389 12.0 539.213379 202.0 540.217773 37.0 565.193726 90.0 566.20343 31.0 567.206604 23.0 581.240723 15.0 582.223816 14.0 583.203186 876.0 584.206604 163.0 585.206177 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327313 PEPMASS=588.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 409.3214 Da; putative annotation: N/A; putative formula: C23H44N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:2753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327313 SCANS=5774 57.033901 18.0 59.013302 999.0 61.987598 33.0 65.039101 82.0 68.995003 36.0 69.034203 23.0 71.013199 575.0 72.992599 34.0 73.029297 18.0 81.0345 65.0 83.013603 20.0 83.050201 37.0 85.028999 77.0 87.0084 27.0 89.0243 765.0 93.034401 143.0 95.013603 29.0 95.050499 20.0 101.024498 572.0 111.081802 28.0 112.986099 277.0 113.024803 284.0 119.034897 293.0 125.097397 88.0 126.100098 24.0 136.077698 18.0 137.060196 32.0 143.0354 60.0 161.025299 29.0 161.0466 37.0 179.057907 82.0 187.098297 62.0 201.115601 19.0 225.202301 19.0 225.223801 153.0 248.963196 62.0 250.494202 18.0 253.220093 24.0 270.246613 84.0 271.23111 72.0 294.999115 18.0 296.257507 29.0 319.002502 19.0 326.464691 19.0 390.299896 65.0 406.715088 18.0 408.314087 246.0 426.326294 106.0 572.592529 18.0 588.379578 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327314 PEPMASS=471.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 129.967 Da; putative annotation: N/A; putative formula: C3H2N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327314 SCANS=5775 52.923599 33.0 59.013802 217.0 60.573601 37.0 67.951797 35.0 68.890404 273.0 68.8946 119.0 71.013702 155.0 85.029602 42.0 89.0242 247.0 95.024803 54.0 101.024399 117.0 113.024002 97.0 113.035698 142.0 114.019203 92.0 119.035301 81.0 122.368599 39.0 128.959396 999.0 129.019196 36.0 131.046097 376.0 161.045898 87.0 168.138901 39.0 179.056503 109.0 220.938797 49.0 221.066803 51.0 262.061401 53.0 311.665985 40.0 341.108795 588.0 342.114685 65.0 454.818695 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327315 PEPMASS=1056.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 715.2432 Da; putative annotation: N/A; putative formula: C43H33N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327315 SCANS=5776 97.028 11.0 101.021896 38.0 143.032104 46.0 161.042694 999.0 179.052994 310.0 263.079102 154.0 281.086304 38.0 323.096405 14.0 340.061798 11.0 341.106995 853.0 401.128998 43.0 623.212585 14.0 683.227783 164.0 684.245728 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327316 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327316 SCANS=5777 59.012501 45.0 64.950897 34.0 68.996597 55.0 71.012497 40.0 71.7808 30.0 75.007202 54.0 85.027901 78.0 87.176598 39.0 91.800499 84.0 99.007797 55.0 106.103302 34.0 109.028198 380.0 111.007301 139.0 121.776001 48.0 135.0439 376.0 143.049103 117.0 147.043701 49.0 148.051697 40.0 149.008408 38.0 149.022797 42.0 149.059906 182.0 151.038803 265.0 159.043793 53.0 161.023804 73.0 161.059799 149.0 163.039398 60.0 164.046997 60.0 171.044098 141.0 174.030899 42.0 175.039307 51.0 175.955597 31.0 177.054794 999.0 179.033798 48.0 189.054794 688.0 191.0336 71.0 201.055603 70.0 203.034805 57.0 207.065308 82.0 221.045303 402.0 283.062408 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327317 PEPMASS=812.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 633.6442 Da; putative annotation: N/A; putative formula: C41H84N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327317 SCANS=5778 59.012699 348.0 71.012703 251.0 73.028297 16.0 83.012802 11.0 85.028503 16.0 87.007797 31.0 89.023399 566.0 95.013 12.0 101.023598 390.0 113.023697 200.0 119.034302 248.0 125.023804 11.0 131.0345 51.0 143.034607 113.0 149.045303 37.0 161.045303 155.0 179.055893 247.0 281.247894 34.0 282.251404 35.0 283.254486 13.0 309.278992 21.0 310.282898 24.0 337.310486 24.0 338.314209 31.0 339.316589 15.0 365.341705 77.0 366.345215 117.0 367.350586 82.0 650.64679 172.0 812.701477 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327318 PEPMASS=836.696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 657.6398 Da; putative annotation: N/A; putative formula: C40H79N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327318 SCANS=5779 59.012699 292.0 71.012703 222.0 73.028503 12.0 85.028503 12.0 87.007797 29.0 89.023399 527.0 95.013 10.0 101.023499 350.0 113.023598 171.0 119.034302 247.0 131.0345 46.0 143.034607 93.0 149.045197 39.0 161.045303 146.0 179.055893 230.0 393.373413 28.0 419.256287 21.0 420.258606 13.0 674.646729 147.0 749.508118 70.0 836.69989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327319 PEPMASS=424.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 97.0526 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327319 SCANS=5780 55.431 27.0 57.033901 35.0 59.013302 44.0 65.060303 29.0 66.409599 34.0 70.896103 38.0 71.013496 64.0 71.901199 30.0 73.654099 30.0 83.049896 508.0 83.393501 32.0 84.483803 32.0 87.256897 30.0 91.912399 47.0 91.914902 47.0 101.024399 43.0 102.050201 31.0 103.534698 34.0 109.029503 190.0 109.253197 40.0 113.0242 53.0 116.567596 36.0 121.029404 496.0 124.927597 31.0 125.097099 463.0 126.1007 65.0 141.538498 36.0 147.045395 118.0 150.9897 34.0 169.014893 41.0 179.071396 76.0 180.25 34.0 187.097504 623.0 188.101303 118.0 202.981293 37.0 205.014496 121.0 205.086807 999.0 206.0905 183.0 217.087402 48.0 259.178497 37.0 280.869904 39.0 303.89389 41.0 323.057098 135.0 327.123596 337.0 328.127991 67.0 334.514099 36.0 359.93811 38.0 392.14801 39.0 423.187286 62.0 424.177094 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327320 PEPMASS=519.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 370.1994 Da; putative annotation: N/A; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327320 SCANS=5781 55.641701 28.0 57.695202 62.0 57.937199 30.0 59.012501 448.0 71.012497 409.0 72.992104 28.0 73.028099 140.0 74.042198 32.0 75.007301 42.0 76.198097 31.0 85.028397 76.0 89.023201 213.0 99.007599 150.0 101.023003 186.0 106.481102 31.0 113.022903 86.0 119.033699 41.0 125.022598 31.0 131.0336 55.0 149.044296 142.0 161.044693 41.0 168.287003 26.0 191.054504 44.0 197.158203 29.0 225.149506 29.0 233.066193 58.0 382.489807 27.0 387.202698 402.0 404.580811 28.0 427.664612 30.0 481.418213 31.0 519.244812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327321 PEPMASS=262.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxy-4-methoxybenzoic acid (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327321 SCANS=5782 61.987 49.0 79.9562 57.0 80.963997 40.0 96.9589 126.0 118.940804 163.0 120.936897 36.0 124.015404 359.0 125.019203 27.0 139.002197 24.0 139.039307 110.0 152.916504 84.0 154.945099 22.0 168.0056 456.0 176.929092 112.0 177.928604 21.0 180.911407 79.0 183.029205 999.0 184.032806 93.0 194.938995 55.0 196.919006 59.0 196.935806 22.0 214.913696 175.0 214.931793 23.0 215.913696 65.0 216.910599 83.0 218.995895 41.0 228.929703 540.0 229.929398 315.0 230.894699 52.0 230.925797 247.0 231.926605 35.0 232.891098 29.0 232.924194 46.0 234.888107 44.0 242.945007 188.0 243.945908 96.0 244.843597 230.0 244.884094 36.0 244.941803 80.0 246.841797 58.0 246.939697 39.0 247.940598 22.0 248.939896 34.0 260.871613 75.0 260.956299 307.0 261.956787 186.0 262.854187 60.0 262.954498 198.0 262.987091 212.0 263.059692 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327322 PEPMASS=545.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ala (delta mass: 342.1176 Da; putative annotation: N/A; putative formula: C13H18N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_24:scan:5539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327322 SCANS=5783 88.039299 175.0 98.023399 11.0 113.0345 85.0 124.039398 14.0 141.065704 14.0 168.029205 252.0 185.016998 11.0 185.055801 999.0 185.104507 11.0 186.059006 34.0 203.019806 31.0 203.066498 324.0 204.069595 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327323 PEPMASS=187.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 43.0048 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327323 SCANS=5784 116.049202 28.0 123.080399 16.0 125.095901 79.0 141.091095 14.0 143.106201 21.0 144.044205 999.0 187.050598 136.0 187.096405 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327324 PEPMASS=229.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 43.95 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327324 SCANS=5785 92.994102 17.0 93.033096 12.0 108.020203 15.0 117.033096 15.0 118.0411 15.0 119.048698 39.0 121.028198 49.0 126.999802 24.0 133.028198 15.0 136.014999 10.0 156.057297 21.0 157.026199 17.0 157.064499 46.0 159.005203 45.0 161.022995 31.0 167.049103 413.0 177.0159 70.0 184.051102 21.0 185.022202 100.0 185.059799 999.0 203.031693 114.0 211.039307 138.0 221.0056 26.0 228.989899 14.0 229.011398 69.0 229.050003 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327325 PEPMASS=899.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 720.3571 Da; putative annotation: N/A; putative formula: C40H48N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:12179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327325 SCANS=5786 54.759701 99.0 59.013 789.0 60.301102 116.0 67.250504 119.0 71.0131 560.0 72.634499 103.0 75.573196 123.0 78.269501 115.0 79.537399 113.0 83.013298 163.0 85.437798 126.0 87.008102 228.0 87.4459 130.0 89.023903 999.0 91.757599 143.0 91.913498 237.0 99.721901 173.0 101.024101 562.0 113.024399 428.0 117.690498 127.0 125.0243 322.0 126.5746 125.0 146.677002 126.0 161.045807 427.0 169.014099 144.0 176.055695 146.0 179.055801 143.0 203.376404 143.0 208.501801 120.0 226.436203 140.0 241.626602 127.0 275.716614 146.0 310.122711 152.0 379.473389 139.0 397.136993 136.0 469.047913 138.0 529.868286 146.0 587.297424 151.0 602.046082 153.0 746.118774 137.0 863.175781 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327326 PEPMASS=445.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5`-monophosphate (delta mass: 97.987 Da; putative annotation: N/A; putative formula: CH-2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327326 SCANS=5787 78.959396 57.0 96.958397 242.0 96.966003 106.0 152.001007 212.0 211.003098 94.0 347.036713 999.0 401.141205 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327327 PEPMASS=344.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327327 SCANS=5788 59.0126 14.0 69.710403 10.0 87.003197 14.0 87.0075 999.0 92.926697 51.0 94.923798 43.0 98.059799 141.0 100.038902 20.0 101.023399 14.0 102.055 10.0 119.033798 36.0 126.055 13.0 165.836502 42.0 167.833298 14.0 170.044907 120.0 290.088501 17.0 308.061493 11.0 308.098785 665.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327328 PEPMASS=381.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:8315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327328 SCANS=5789 51.310501 46.0 51.7397 45.0 52.7076 49.0 57.033798 96.0 60.7019 49.0 72.702599 50.0 73.064003 51.0 78.403397 51.0 87.1241 55.0 91.912201 60.0 93.034103 59.0 100.514603 53.0 109.029503 137.0 109.589798 48.0 116.131104 56.0 121.029297 139.0 131.505295 60.0 139.230804 56.0 144.639603 60.0 144.7854 54.0 158.876907 54.0 165.055496 999.0 166.059799 61.0 167.674393 46.0 179.071106 391.0 187.866806 50.0 188.166702 48.0 200.301697 49.0 205.068497 57.0 223.0979 72.0 234.017593 78.0 235.097305 60.0 237.210403 55.0 313.617706 64.0 345.134003 843.0 346.138611 160.0 366.012604 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327329 PEPMASS=417.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 248.0895 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327329 SCANS=5790 57.033901 72.0 65.002602 69.0 81.034302 33.0 83.013496 173.0 93.0345 12.0 97.029404 25.0 103.039703 15.0 107.013802 175.0 109.028999 15.0 121.029602 16.0 124.016502 37.0 125.024399 521.0 131.014008 12.0 137.024597 14.0 139.039902 20.0 149.024994 16.0 149.996506 11.0 151.003693 728.0 168.0065 33.0 169.014603 134.0 175.003296 41.0 193.013901 32.0 211.024307 18.0 399.09201 17.0 417.103912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327330 PEPMASS=623.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 46.0636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327330 SCANS=5791 92.070999 21.0 109.0289 54.0 118.904297 22.0 125.0233 999.0 126.026802 25.0 135.044403 29.0 136.691101 22.0 137.023193 179.0 145.028397 56.0 151.039505 59.0 161.009995 24.0 161.023193 334.0 165.018707 37.0 173.536102 391.0 173.554703 66.0 175.037903 26.0 179.0336 62.0 203.070908 47.0 205.049301 51.0 243.064896 61.0 245.046402 30.0 245.080597 165.0 273.03891 66.0 281.042908 32.0 282.462189 21.0 283.326813 24.0 287.055115 161.0 289.070709 911.0 289.108002 25.0 290.074402 67.0 299.055115 61.0 339.085205 37.0 381.095612 27.0 407.076294 478.0 408.080994 31.0 425.087402 433.0 426.092987 48.0 451.102112 98.0 459.149597 28.0 477.160889 27.0 577.134827 620.0 578.13739 84.0 623.196594 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327331 PEPMASS=403.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327331 SCANS=5792 79.7985 56.0 86.023697 162.0 99.997597 136.0 120.011703 117.0 123.224602 51.0 127.086502 162.0 128.034393 999.0 153.065994 88.0 171.076996 597.0 215.0672 68.0 222.565704 92.0 231.045197 89.0 249.054794 213.0 283.109589 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327332 PEPMASS=462.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.1526 Da; putative annotation: N/A; putative formula: C10H21N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327332 SCANS=5793 59.012901 95.0 59.013401 118.0 71.012299 124.0 71.012802 223.0 71.013397 305.0 71.014 251.0 71.014503 148.0 72.991997 110.0 72.992599 165.0 72.993202 156.0 72.993797 97.0 85.027702 182.0 85.028397 350.0 85.029198 513.0 85.0299 467.0 85.030602 288.0 85.031403 123.0 95.012802 118.0 95.013702 154.0 95.014503 120.0 113.0205 97.0 113.021599 332.0 113.022797 661.0 113.023903 999.0 113.025101 957.0 113.026199 605.0 113.027298 277.0 175.0242 119.0 175.026398 108.0 193.0336 97.0 193.036194 105.0 212.135406 121.0 212.138306 390.0 212.141296 692.0 212.144196 935.0 212.147095 764.0 212.150101 454.0 212.153 167.0 242.145996 159.0 242.149506 339.0 242.153107 533.0 242.156693 550.0 242.160294 362.0 242.163803 180.0 286.131989 166.0 286.136597 407.0 286.141205 668.0 286.145813 769.0 286.150391 543.0 286.154999 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327333 PEPMASS=801.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate (delta mass: 402.0118 Da; putative annotation: N/A; putative formula: C11H16O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3120:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327333 SCANS=5794 124.015297 18.0 138.031998 24.0 144.994003 13.0 155.978302 12.0 166.026901 50.0 167.035995 99.0 168.038101 14.0 172.964294 12.0 181.050797 89.0 182.049896 19.0 193.016296 54.0 203.984207 28.0 204.981598 35.0 216.533096 20.0 216.945801 398.0 217.951096 31.0 218.944595 129.0 218.983902 11.0 224.005005 16.0 227.046402 21.0 230.970398 15.0 245.007797 17.0 259.015808 35.0 267.024811 12.0 279.971497 18.0 287.017212 21.0 299.981415 10.0 303.014496 15.0 306.953888 42.0 307.966888 36.0 323.981812 13.0 331.012909 45.0 332.006989 12.0 334.958496 23.0 335.959991 12.0 336.953796 28.0 340.957794 19.0 365.2966 14.0 366.978302 999.0 367.983185 160.0 368.974609 305.0 369.078613 12.0 369.9729 10.0 370.398285 16.0 399.007385 309.0 400.012604 57.0 400.972504 31.0 401.0112 41.0 503.038391 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327334 PEPMASS=593.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 316.2617 Da; putative annotation: N/A; putative formula: C18H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:6087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327334 SCANS=5795 54.037701 10.0 92.062103 27.0 94.572304 11.0 107.050301 17.0 118.816902 12.0 121.029198 70.0 127.112801 105.0 129.986099 11.0 134.037201 275.0 147.008698 15.0 155.359604 11.0 174.983902 12.0 205.159805 32.0 216.331802 12.0 233.154694 68.0 277.119812 14.0 277.144409 999.0 285.804688 13.0 293.877502 12.0 315.253815 442.0 402.981201 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327335 PEPMASS=542.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.1379 Da; putative annotation: N/A; putative formula: C16H21N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327335 SCANS=5796 55.006001 31.0 55.314201 29.0 59.0135 88.0 61.592098 39.0 64.254402 34.0 65.018898 33.0 75.008499 51.0 85.029198 119.0 92.063797 70.0 95.013901 57.0 99.008598 78.0 103.003502 86.0 108.045403 151.0 113.024399 999.0 117.019302 45.0 128.295807 37.0 128.676102 37.0 136.448303 38.0 175.024796 378.0 203.049103 38.0 243.132294 42.0 254.337296 39.0 256.945709 37.0 284.077515 906.0 287.869202 36.0 313.6091 40.0 325.974091 44.0 400.678406 41.0 452.903992 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327336 PEPMASS=509.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 334.2145 Da; putative annotation: N/A; putative formula: C20H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327336 SCANS=5797 59.013599 49.0 71.013603 35.0 75.008499 32.0 81.601402 11.0 85.029404 121.0 87.008598 11.0 89.024597 12.0 95.013802 65.0 99.008698 41.0 103.003502 34.0 113.016197 16.0 113.024399 516.0 115.003304 15.0 117.019302 17.0 129.019501 16.0 149.6866 11.0 157.014603 18.0 169.124603 13.0 175.024704 252.0 289.021912 13.0 333.207214 999.0 441.158112 51.0 509.234009 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327337 PEPMASS=592.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 417.1929 Da; putative annotation: N/A; putative formula: C20H28N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327337 SCANS=5798 59.0135 54.0 62.3512 17.0 71.013702 34.0 72.030502 17.0 75.008598 45.0 85.029297 195.0 92.064903 34.0 95.013702 40.0 99.008598 109.0 99.624802 21.0 103.003601 88.0 113.024399 999.0 117.019699 34.0 129.019394 57.0 145.061905 208.0 151.040298 39.0 152.071594 791.0 155.280899 19.0 166.087601 24.0 175.024796 490.0 175.0401 27.0 212.002808 26.0 245.686295 22.0 263.104004 160.0 273.441803 23.0 327.074493 28.0 328.068115 41.0 328.104401 672.0 416.141998 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327338 PEPMASS=248.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 89.9964 Da; putative annotation: N/A; putative formula: C3H6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:6177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327338 SCANS=5799 116.044098 408.0 116.054001 272.0 128.047302 999.0 130.073898 288.0 147.045898 153.0 158.055496 951.0 204.066193 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327339 PEPMASS=154.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 87.0316 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327339 SCANS=5800 58.028801 292.0 65.013603 118.0 65.997704 125.0 66.033997 80.0 67.029297 999.0 71.677597 68.0 73.688698 63.0 81.044899 101.0 82.0289 666.0 82.040298 316.0 82.0653 72.0 83.024101 249.0 83.041702 61.0 83.049301 284.0 85.039902 373.0 86.201202 69.0 87.302498 63.0 95.024101 127.0 99.055397 105.0 108.019501 145.0 108.056 310.0 108.9142 71.0 111.018997 102.0 112.014503 120.0 112.039597 184.0 124.279198 67.0 126.029999 104.0 127.050499 309.0 131.414505 73.0 154.013901 201.0 154.025604 252.0 154.050201 256.0 154.061798 214.0 154.087097 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327340 PEPMASS=741.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 550.1333 Da; putative annotation: N/A; putative formula: C26H30O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327340 SCANS=5801 55.454102 93.0 57.033501 120.0 67.133904 83.0 69.647797 101.0 74.520798 86.0 82.076897 87.0 85.028397 978.0 97.053802 86.0 117.747101 105.0 129.018707 150.0 147.029099 163.0 160.880493 95.0 191.018997 999.0 209.029694 790.0 216.465103 218.0 291.889099 85.0 303.507507 260.0 385.077515 171.0 463.254913 106.0 482.545593 104.0 662.284485 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327341 PEPMASS=731.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 540.0995 Da; putative annotation: N/A; putative formula: C22H28N4O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327341 SCANS=5802 57.033501 51.0 59.012798 39.0 60.950802 29.0 64.7808 34.0 64.957497 26.0 70.611801 28.0 73.104797 31.0 78.902298 30.0 85.028503 999.0 91.939697 30.0 129.018204 140.0 130.706497 28.0 130.713593 33.0 140.729294 29.0 141.015503 47.0 143.095398 29.0 146.443893 31.0 147.029205 295.0 152.887207 30.0 163.039001 65.0 164.713699 28.0 191.019104 904.0 201.031601 31.0 209.029602 419.0 213.001099 313.0 231.012299 158.0 231.260101 32.0 289.109802 33.0 299.030212 30.0 303.496613 102.0 355.0672 215.0 364.118988 34.0 377.0495 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327342 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 160.1105 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327342 SCANS=5803 50.235699 19.0 55.226101 19.0 57.034199 23.0 59.0135 81.0 62.0163 18.0 71.013702 98.0 72.993103 36.0 75.008698 135.0 85.029404 256.0 87.008499 39.0 87.044998 147.0 92.063904 39.0 95.013603 90.0 98.412102 31.0 99.008499 74.0 103.0037 74.0 112.624001 23.0 113.024399 927.0 115.0765 268.0 129.019394 36.0 140.418594 25.0 145.061707 82.0 159.102493 999.0 175.024902 186.0 187.444702 23.0 193.035507 35.0 249.578003 27.0 267.135498 139.0 293.739014 24.0 335.068787 39.0 335.182312 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327343 PEPMASS=921.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 468.1419 Da; putative annotation: N/A; putative formula: C23H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327343 SCANS=5804 71.012199 63.0 72.991501 26.0 75.007103 40.0 85.027802 131.0 87.007103 22.0 89.022903 14.0 95.012199 39.0 99.007103 49.0 101.0382 12.0 103.002098 17.0 113.022697 229.0 115.002197 20.0 117.017601 19.0 117.033096 12.0 129.017807 12.0 131.048492 17.0 159.043701 27.0 175.023697 69.0 186.031204 23.0 231.080902 12.0 247.075607 24.0 249.091797 11.0 259.077087 16.0 275.070892 35.0 276.079315 53.0 277.086792 999.0 453.118988 469.0 467.137299 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327344 PEPMASS=395.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.035 Da; putative annotation: N/A; putative formula: C15H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327344 SCANS=5805 53.266499 10.0 71.014198 35.0 75.009102 42.0 85.029999 379.0 87.0093 36.0 89.025002 13.0 92.027397 27.0 95.014503 184.0 99.009399 150.0 103.004204 47.0 111.009399 17.0 113.0252 999.0 115.004303 24.0 117.020103 63.0 129.020294 48.0 136.0177 53.0 146.939697 21.0 151.041107 696.0 157.015594 18.0 157.753601 12.0 162.395798 10.0 173.473999 34.0 174.957397 19.0 175.026093 270.0 217.822098 11.0 243.001495 11.0 298.635803 10.0 327.07489 602.0 395.062988 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327345 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327345 SCANS=5806 55.0182 21.0 57.033901 19.0 58.005199 23.0 59.0103 13.0 59.013199 194.0 71.013298 563.0 72.992599 44.0 73.028999 246.0 75.008301 29.0 75.575104 11.0 83.013397 101.0 85.029198 310.0 87.008598 29.0 89.024101 87.0 95.013702 33.0 97.029404 24.0 99.008698 141.0 101.024399 999.0 113.024399 313.0 125.024101 12.0 129.019104 29.0 131.034897 17.0 139.612305 10.0 143.034805 36.0 159.029999 100.0 161.045502 452.0 223.082199 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327346 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 131.0377 Da; putative annotation: N/A; putative formula: C8H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327346 SCANS=5807 59.013699 294.0 71.013901 263.0 72.993103 335.0 73.029503 121.0 75.008797 118.0 78.959198 37.0 85.029503 214.0 87.008797 137.0 89.024498 109.0 95.013901 45.0 96.959999 347.0 96.969498 157.0 99.008797 56.0 101.024498 139.0 103.0037 104.0 113.024498 493.0 114.027901 30.0 116.928497 29.0 117.019402 23.0 120.045502 24.0 129.019394 51.0 131.035095 130.0 132.045807 61.0 133.014603 43.0 144.9599 34.0 145.014496 23.0 146.024994 84.0 147.032898 53.0 148.040497 174.0 149.044693 22.0 157.014206 30.0 160.040497 255.0 163.024796 29.0 172.041 27.0 172.991394 27.0 174.056595 33.0 174.955994 26.0 175.025208 85.0 186.929001 31.0 188.949203 31.0 193.035599 999.0 194.039093 60.0 202.051498 22.0 203.082596 47.0 228.977097 25.0 277.006592 154.0 279.004395 61.0 287.035492 28.0 323.038513 23.0 324.072998 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327347 PEPMASS=474.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 133.0734 Da; putative annotation: N/A; putative formula: C5H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run156:scan:4991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327347 SCANS=5808 59.013199 67.0 60.534302 10.0 71.013397 90.0 73.028801 12.0 86.060204 12.0 87.008499 20.0 89.024101 201.0 101.024399 161.0 113.024399 45.0 118.624496 10.0 119.034698 159.0 129.019302 16.0 131.035095 61.0 132.066605 999.0 143.034698 33.0 159.029694 48.0 161.045502 118.0 179.056 721.0 221.066498 329.0 225.2854 10.0 258.824707 11.0 271.370605 11.0 281.087708 233.0 341.108398 424.0 435.05719 11.0 441.719086 11.0 461.899414 13.0 469.182495 11.0 474.118805 17.0 474.182892 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327348 PEPMASS=263.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327348 SCANS=5809 59.012402 51.0 107.085098 11.0 109.064499 50.0 133.064301 24.0 135.0439 175.0 151.075394 356.0 153.054703 65.0 177.054703 95.0 195.065399 999.0 203.033997 42.0 205.050003 19.0 219.064606 12.0 233.043793 11.0 245.046402 17.0 263.054504 107.0 263.091797 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327349 PEPMASS=360.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 128.0539 Da; putative annotation: N/A; putative formula: C4H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327349 SCANS=5810 90.970001 16.0 112.0755 17.0 118.964996 53.0 127.965401 36.0 130.086105 35.0 146.960007 31.0 173.9711 38.0 186.147903 16.0 214.038605 14.0 230.034195 273.0 230.139297 117.0 232.050003 617.0 242.034607 171.0 254.071503 21.0 268.086914 15.0 270.102386 157.0 276.040009 22.0 284.082092 53.0 296.080688 66.0 314.092285 999.0 316.163788 11.0 360.096405 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327350 PEPMASS=779.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 588.1094 Da; putative annotation: N/A; putative formula: C24H32N2O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12d:scan:5708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327350 SCANS=5811 57.032902 68.0 57.308998 19.0 59.011902 35.0 65.323601 19.0 71.012299 37.0 72.991501 51.0 75.007301 25.0 84.020302 38.0 85.027802 882.0 85.170303 20.0 87.007004 29.0 115.247299 21.0 125.3881 23.0 129.017593 103.0 133.012894 32.0 135.043503 53.0 138.695404 21.0 141.015305 238.0 147.028397 129.0 149.691101 19.0 150.999802 25.0 154.995102 47.0 170.989304 26.0 179.033707 222.0 190.499603 19.0 191.018494 691.0 193.048904 32.0 194.9897 60.0 201.016098 35.0 209.029404 999.0 213.000504 281.0 217.015305 24.0 218.058899 24.0 231.011597 945.0 231.034897 43.0 245.027206 33.0 270.834595 22.0 285.124298 28.0 315.902191 21.0 331.046509 23.0 385.075287 32.0 389.183685 25.0 393.045013 117.0 407.05661 31.0 603.575195 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327351 PEPMASS=293.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 80.1058 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327351 SCANS=5812 73.029503 15.0 78.918999 12.0 79.957397 18.0 80.965202 45.0 85.029602 14.0 96.960197 27.0 111.008904 13.0 124.016701 39.0 126.905197 16.0 135.081802 19.0 137.097397 19.0 173.097595 22.0 189.0923 20.0 189.128799 41.0 199.112701 12.0 205.087601 17.0 205.123703 71.0 205.160202 21.0 213.0327 999.0 213.196106 17.0 215.2724 17.0 217.087402 32.0 217.123596 163.0 231.139099 18.0 233.118607 49.0 246.089905 53.0 249.077301 15.0 249.113495 93.0 249.149796 158.0 261.077789 16.0 261.113403 154.0 279.123993 45.0 292.988708 56.0 293.048798 10.0 293.069305 28.0 293.086487 10.0 293.103485 170.0 293.139587 663.0 293.17749 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327352 PEPMASS=645.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 318.0715 Da; putative annotation: N/A; putative formula: C20H14O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:8483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327352 SCANS=5813 62.289001 37.0 66.041901 28.0 70.276703 27.0 74.939003 34.0 83.049797 150.0 85.029099 109.0 89.024101 69.0 96.960701 33.0 112.272797 36.0 112.985703 100.0 113.0243 128.0 115.459999 31.0 115.481903 29.0 121.029503 212.0 125.0242 35.0 131.0354 35.0 147.045197 115.0 147.817596 35.0 165.055298 35.0 169.014297 129.0 173.7164 34.0 179.071198 77.0 196.363205 34.0 205.086899 634.0 206.090607 71.0 208.854904 36.0 219.781906 35.0 300.999115 75.0 327.12381 999.0 328.126587 153.0 337.215302 34.0 431.326599 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327353 PEPMASS=607.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 296.0895 Da; putative annotation: N/A; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327353 SCANS=5814 50.960999 62.0 52.8778 60.0 53.254398 56.0 56.004799 66.0 59.013199 67.0 76.917297 69.0 83.049896 164.0 84.924301 64.0 85.433098 64.0 101.392197 68.0 117.034897 76.0 119.050301 79.0 121.029503 197.0 132.307999 74.0 141.597 74.0 145.029495 999.0 163.040207 129.0 169.014099 189.0 172.6017 65.0 187.0401 147.0 189.0923 103.0 191.461395 72.0 205.087097 315.0 217.602905 80.0 276.730499 72.0 285.004395 252.0 311.129089 521.0 312.132385 150.0 325.201294 91.0 380.656708 88.0 444.172913 85.0 491.667694 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327354 PEPMASS=258.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_34:scan:1880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327354 SCANS=5815 50.0336 51.0 55.6856 46.0 79.957497 66.0 88.038902 63.0 91.080299 59.0 112.984901 67.0 134.055893 102.0 134.067001 101.0 163.028198 62.0 178.050705 999.0 208.495102 49.0 219.830902 106.0 219.855606 116.0 221.826599 196.0 221.854294 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327355 PEPMASS=853.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pinostilbene (delta mass: 612.2098 Da; putative annotation: N/A; putative formula: C28H33N6O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8353:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327355 SCANS=5816 197.062393 21.0 225.055801 52.0 226.066299 11.0 239.070206 11.0 240.080307 31.0 241.087494 999.0 242.092407 42.0 403.140686 46.0 449.151215 28.0 483.181793 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327356 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327356 SCANS=5817 59.013302 17.0 68.997704 20.0 71.013496 12.0 97.0298 14.0 108.0215 42.0 109.029503 180.0 111.009003 14.0 119.050301 17.0 121.021301 14.0 121.029503 187.0 123.045303 30.0 125.0243 31.0 135.029999 67.0 135.045197 18.0 139.003601 10.0 149.0242 30.0 151.004303 33.0 151.0401 135.0 152.011307 52.0 153.019302 260.0 163.040695 38.0 165.019501 12.0 175.024597 23.0 175.040207 34.0 177.018997 10.0 178.998703 30.0 179.035095 26.0 181.050598 244.0 191.034302 10.0 193.014008 19.0 253.071793 26.0 255.066803 13.0 271.024689 23.0 287.022003 10.0 297.061615 393.0 299.055115 14.0 303.05011 14.0 305.064209 13.0 315.072388 414.0 316.022308 160.0 316.073914 19.0 317.030212 25.0 317.076813 40.0 343.043793 19.0 357.082214 32.0 361.055786 22.0 419.063293 13.0 461.071808 24.0 479.082489 999.0 479.126099 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327357 PEPMASS=331.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 166.0652 Da; putative annotation: N/A; putative formula: C8H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327357 SCANS=5818 72.992699 60.0 91.054802 12.0 101.0345 11.0 103.054604 261.0 119.0494 78.0 146.600998 17.0 147.044601 999.0 153.063293 10.0 165.054794 748.0 287.076996 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327358 PEPMASS=497.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 186.0321 Da; putative annotation: N/A; putative formula: C4H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:8972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327358 SCANS=5819 50.920101 49.0 50.950901 60.0 51.351101 46.0 54.028702 49.0 59.013199 199.0 60.685902 54.0 71.013298 110.0 83.049797 262.0 85.077103 60.0 89.0242 116.0 89.678299 55.0 93.034203 74.0 94.4767 55.0 95.013496 62.0 107.367699 62.0 108.362503 63.0 109.029503 86.0 113.024498 98.0 121.029297 296.0 125.024597 144.0 135.044998 67.0 138.207199 64.0 151.003998 79.0 165.055603 550.0 166.058701 75.0 169.014297 245.0 179.071503 287.0 183.554596 62.0 189.091797 459.0 190.095596 75.0 194.754105 68.0 199.382095 63.0 205.0867 372.0 223.134003 157.0 229.084198 82.0 235.096497 75.0 264.2612 64.0 267.124207 80.0 271.095795 82.0 289.10611 516.0 290.109009 102.0 301.034698 121.0 311.128815 999.0 312.131989 321.0 345.134491 561.0 346.137512 117.0 362.89801 79.0 397.979401 81.0 463.19989 107.0 496.253815 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327359 PEPMASS=489.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327359 SCANS=5820 51.146999 38.0 51.211899 35.0 57.562 43.0 59.013199 242.0 66.862503 37.0 71.013298 233.0 83.049797 87.0 83.459 45.0 89.024101 631.0 89.239197 45.0 91.912598 128.0 91.915298 54.0 104.323303 44.0 108.583298 48.0 109.029297 95.0 113.024002 48.0 115.920601 73.0 121.029503 72.0 125.024498 80.0 128.481003 43.0 130.944199 123.0 131.035202 63.0 138.600204 45.0 141.084793 44.0 149.045395 225.0 169.014099 115.0 189.092194 164.0 207.102798 343.0 219.102295 43.0 235.202194 50.0 295.134308 84.0 295.493896 44.0 300.027588 129.0 301.001312 43.0 326.112396 87.0 327.161987 60.0 329.139313 999.0 331.831207 42.0 357.133392 62.0 357.588196 43.0 398.536804 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327360 PEPMASS=391.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_05193:scan:4256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327360 SCANS=5821 98.996201 11.0 114.0196 50.0 194.049194 11.0 201.065796 11.0 202.073502 13.0 216.089096 999.0 244.084 852.0 298.094788 106.0 315.121307 70.0 341.100494 110.0 359.111115 50.0 373.127014 19.0 391.137787 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327361 PEPMASS=431.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 342.2041 Da; putative annotation: N/A; putative formula: C18H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327361 SCANS=5822 55.0182 36.0 57.033901 45.0 58.005501 66.0 59.013199 846.0 64.344002 11.0 69.583397 12.0 71.013397 495.0 72.992699 142.0 73.029099 26.0 74.505501 12.0 83.013496 43.0 83.840202 11.0 85.029297 137.0 87.008499 30.0 88.246902 13.0 89.0242 419.0 95.013802 46.0 99.008598 20.0 101.024399 328.0 101.060997 42.0 107.509201 12.0 112.931099 14.0 113.024498 199.0 117.035103 13.0 119.035004 205.0 123.044296 12.0 131.034897 21.0 133.029602 17.0 138.068497 13.0 143.035202 22.0 145.029602 53.0 149.0457 14.0 153.093201 15.0 161.024597 35.0 161.045593 65.0 162.723007 11.0 179.035004 50.0 179.056503 87.0 194.058197 39.0 209.082397 124.0 219.857697 12.0 236.294601 13.0 241.588593 13.0 269.175995 85.0 399.16629 32.0 431.229187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327362 PEPMASS=442.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 244.1301 Da; putative annotation: N/A; putative formula: C9H12N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327362 SCANS=5823 81.033203 56.0 82.028397 346.0 82.033401 12.0 83.048798 19.0 84.007797 16.0 84.044098 33.0 85.028198 47.0 92.049004 42.0 94.028503 130.0 95.012604 12.0 97.028198 19.0 98.059898 17.0 99.007301 65.0 107.036102 46.0 108.044098 861.0 109.028099 22.0 110.0233 31.0 110.059601 44.0 112.039101 249.0 124.039299 71.0 125.095596 11.0 126.054901 52.0 136.0392 999.0 163.111496 26.0 172.087097 26.0 181.122406 93.0 198.039993 159.0 199.132996 40.0 201.112396 13.0 207.101898 145.0 225.112793 408.0 242.138901 58.0 243.088593 595.0 243.123596 762.0 243.142105 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327363 PEPMASS=651.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 470.3393 Da; putative annotation: N/A; putative formula: C30H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:3446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327363 SCANS=5824 59.013199 148.0 68.995399 14.0 71.013603 147.0 73.029099 21.0 85.029602 16.0 87.009003 11.0 89.0242 151.0 99.008301 14.0 101.024399 122.0 112.985802 16.0 113.024101 72.0 119.034798 61.0 125.097198 12.0 143.035095 15.0 161.046295 11.0 174.956696 21.0 179.057602 39.0 181.071793 450.0 181.088303 16.0 187.098007 20.0 279.773987 11.0 328.742004 13.0 425.350311 16.0 469.329987 999.0 471.342804 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327364 PEPMASS=865.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 508.3238 Da; putative annotation: N/A; putative formula: C30H44N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327364 SCANS=5825 57.282299 39.0 81.579903 35.0 92.199898 41.0 136.629303 41.0 144.483505 35.0 179.1082 63.0 245.158493 47.0 286.970703 37.0 295.209412 41.0 311.198212 57.0 313.22171 78.0 339.195892 438.0 357.208496 999.0 360.869598 42.0 865.559021 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327365 PEPMASS=697.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AICA ribonucleotide CollisionEnergy:102040 (delta mass: 360.0435 Da; putative annotation: N/A; putative formula: C25H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_E1-E12_NEG:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327365 SCANS=5826 52.325001 29.0 54.365601 27.0 57.699299 34.0 57.7099 31.0 61.905998 37.0 63.3452 32.0 78.084198 33.0 78.958603 521.0 79.661201 30.0 85.009399 30.0 96.969101 563.0 125.046898 78.0 128.812607 36.0 144.989395 36.0 150.980301 65.0 153.508606 29.0 173.519196 312.0 173.5289 155.0 174.4944 37.0 211.000504 249.0 221.443802 35.0 242.730606 31.0 250.7845 32.0 262.699097 37.0 294.050903 39.0 337.054504 999.0 338.059692 57.0 387.864899 32.0 420.996399 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327366 PEPMASS=436.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Val (delta mass: 157.07 Da; putative annotation: N/A; putative formula: C3H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327366 SCANS=5827 96.962502 11.0 107.047401 34.0 116.070999 38.0 121.032204 12.0 156.067795 76.0 167.034607 26.0 173.093002 46.0 204.023102 12.0 211.022507 24.0 218.113602 38.0 224.059296 12.0 235.137894 25.0 279.13501 999.0 436.101196 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327367 PEPMASS=443.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.0841 Da; putative annotation: N/A; putative formula: C10H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327367 SCANS=5828 59.013401 475.0 71.013603 392.0 72.992798 13.0 73.029297 26.0 83.013702 15.0 85.029297 39.0 87.008698 44.0 89.0243 999.0 97.029404 11.0 101.024399 667.0 113.019897 10.0 113.024399 323.0 119.034897 330.0 125.0243 32.0 131.034897 55.0 143.034897 124.0 149.045395 38.0 161.045593 374.0 179.056 198.0 208.2939 11.0 208.302795 45.0 235.081894 105.0 301.301605 18.0 397.134888 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327368 PEPMASS=229.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E5_288:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327368 SCANS=5829 57.4244 13.0 62.6698 14.0 75.602402 17.0 87.448502 22.0 89.068497 16.0 112.985497 20.0 129.747299 19.0 156.0578 80.0 157.065598 45.0 183.044907 134.0 184.052902 189.0 185.060593 999.0 229.0504 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327369 PEPMASS=823.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 630.3432 Da; putative annotation: N/A; putative formula: C45H46N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:6676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327369 SCANS=5830 59.012299 165.0 63.555302 43.0 71.012299 222.0 72.991501 546.0 77.366997 44.0 79.596199 55.0 85.028099 190.0 89.023003 177.0 92.110397 45.0 95.012802 65.0 101.023003 166.0 103.002296 177.0 104.582802 48.0 113.023102 556.0 129.017807 76.0 131.033905 166.0 137.384903 43.0 163.023804 69.0 175.024399 61.0 189.408096 46.0 193.034607 861.0 193.0513 40.0 295.619904 56.0 344.384186 54.0 435.602203 52.0 485.290405 999.0 771.760681 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327370 PEPMASS=215.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 57.0213 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:3469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327370 SCANS=5831 98.025002 34.0 112.984703 22.0 116.0504 250.0 117.054298 59.0 125.874199 27.0 128.050598 197.0 130.066193 499.0 130.077606 39.0 142.065796 35.0 146.061707 23.0 156.046295 45.0 157.054092 73.0 158.044098 32.0 158.061203 999.0 170.060806 43.0 179.204803 22.0 187.088104 47.0 215.082703 386.0 215.128906 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327371 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 40.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:10932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327371 SCANS=5832 118.027496 141.0 122.040199 240.0 134.063797 452.0 135.042801 75.0 137.063507 999.0 146.025299 105.0 160.039993 110.0 163.038696 277.0 173.055603 228.0 175.0849 230.0 177.035294 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327372 PEPMASS=733.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 404.2802 Da; putative annotation: N/A; putative formula: C23H32N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D4:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327372 SCANS=5833 57.034302 11.0 73.029404 11.0 99.081497 53.0 125.097099 14.0 127.112801 45.0 139.1129 105.0 155.107803 11.0 157.123306 19.0 171.102707 285.0 183.139297 24.0 201.113205 11.0 211.134003 146.0 229.144394 97.0 293.212402 16.0 311.222198 11.0 329.233398 999.0 330.236908 33.0 331.239685 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327373 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327373 SCANS=5834 57.033199 94.0 57.059502 82.0 59.012501 999.0 65.188004 80.0 71.012497 910.0 73.028099 108.0 74.415703 84.0 85.028297 203.0 89.023201 275.0 95.012703 198.0 95.7323 82.0 99.007698 96.0 101.023003 421.0 104.159897 89.0 104.865303 84.0 113.023003 234.0 119.033401 142.0 123.043701 86.0 137.022995 120.0 151.038803 206.0 151.074799 123.0 161.044205 154.0 168.325806 85.0 183.101196 221.0 191.069702 142.0 225.055298 92.0 225.112595 110.0 227.0354 81.0 238.064194 84.0 239.070206 153.0 241.050903 120.0 257.080811 171.0 267.066193 173.0 285.075287 111.0 297.113403 292.0 301.069702 241.0 301.106812 111.0 315.107605 153.0 345.060486 395.0 345.105713 420.0 345.157501 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327374 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-2-(Hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid (delta mass: 18.0115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:6668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327374 SCANS=5835 103.053802 14.0 129.072296 15.0 147.044495 158.0 147.081406 25.0 162.8405 16.0 173.061493 77.0 173.133896 97.0 174.069397 91.0 175.0755 35.0 175.111298 28.0 177.090607 113.0 179.105103 17.0 187.112396 21.0 189.125504 18.0 203.089706 15.0 205.121704 25.0 217.123596 999.0 235.127502 24.0 235.141495 10.0 279.126709 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327375 PEPMASS=625.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Baicalin (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327375 SCANS=5836 59.012901 11.0 71.013397 25.0 75.008102 13.0 85.029198 80.0 95.013702 30.0 99.008598 24.0 103.0037 18.0 113.024399 235.0 117.019096 16.0 175.024796 136.0 269.04541 788.0 445.077606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327376 PEPMASS=854.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 548.1765 Da; putative annotation: N/A; putative formula: C25H32N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327376 SCANS=5837 66.391899 79.0 66.392403 139.0 66.392899 180.0 66.393402 141.0 66.393898 84.0 128.032196 92.0 128.0336 168.0 128.034897 239.0 128.036301 210.0 128.037704 127.0 143.041504 72.0 143.043106 175.0 143.044693 289.0 143.046402 342.0 143.048004 246.0 143.049606 134.0 160.003693 99.0 160.0056 166.0 160.007507 201.0 160.009399 146.0 160.011307 81.0 177.033096 89.0 177.0354 92.0 179.044601 115.0 179.046799 124.0 179.049103 83.0 210.084793 95.0 210.087708 134.0 210.090607 113.0 254.069305 104.0 254.073196 200.0 254.076996 294.0 254.080795 266.0 254.084702 164.0 272.076294 71.0 272.080505 208.0 272.084808 353.0 272.089111 449.0 272.093292 342.0 272.097595 197.0 288.061707 85.0 288.066315 108.0 288.071014 81.0 306.061493 164.0 306.066589 467.0 306.071686 791.0 306.076813 999.0 306.081787 758.0 306.086914 436.0 306.09201 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327377 PEPMASS=799.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epiprogoitrin (delta mass: 411.0288 Da; putative annotation: N/A; putative formula: C26H9N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327377 SCANS=5838 74.989502 32.0 74.990196 58.0 74.990799 80.0 74.991402 65.0 74.991997 39.0 79.9571 26.0 95.950699 46.0 95.951599 75.0 95.952499 80.0 95.9534 53.0 95.9543 28.0 96.957001 65.0 96.957901 224.0 96.958801 426.0 96.959702 621.0 96.960602 563.0 96.961502 350.0 96.962402 154.0 96.963402 45.0 133.014206 25.0 135.968094 27.0 135.969604 45.0 135.9711 56.0 135.972595 41.0 146.0271 32.0 146.028793 33.0 195.029999 36.0 195.032593 52.0 195.035202 47.0 195.037796 29.0 259.01001 30.0 259.014008 35.0 259.017914 25.0 387.609009 26.0 387.616211 26.0 388.007111 30.0 388.014404 108.0 388.021606 367.0 388.0289 692.0 388.036102 999.0 388.043396 889.0 388.050598 547.0 388.057892 233.0 388.065186 67.0 388.072388 25.0 389.023804 27.0 389.031097 53.0 389.038391 80.0 389.045685 75.0 389.052887 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327378 PEPMASS=439.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 133.0198 Da; putative annotation: N/A; putative formula: C4H7NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_20_metabolomics_neg:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327378 SCANS=5839 58.028801 48.0 72.007896 29.0 74.023697 225.0 82.028503 39.0 86.023697 92.0 87.055199 25.0 97.039597 56.0 99.055298 134.0 100.002899 66.0 100.039803 23.0 101.071098 23.0 105.995697 110.0 125.034897 26.0 127.0504 38.0 128.034393 786.0 128.045303 36.0 132.011597 26.0 134.027206 38.0 135.055496 24.0 141.030106 28.0 141.065598 23.0 143.045303 999.0 143.055099 23.0 145.060898 38.0 146.045303 89.0 153.066498 86.0 160.006897 212.0 166.097397 42.0 167.046005 41.0 169.060806 117.0 175.017303 127.0 177.033096 99.0 179.045502 285.0 181.061203 27.0 182.092804 26.0 185.037994 27.0 185.055496 38.0 197.056107 82.0 203.048996 29.0 210.087906 245.0 224.371994 28.0 226.083298 36.0 228.098694 25.0 254.078598 305.0 272.088715 399.0 286.049591 62.0 288.065308 57.0 304.060913 263.0 306.076385 346.0 439.097107 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327379 PEPMASS=681.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 502.3292 Da; putative annotation: N/A; putative formula: C30H46O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096880_n:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327379 SCANS=5840 50.457199 159.0 53.714001 166.0 54.188499 167.0 57.103199 169.0 58.930401 174.0 59.012501 999.0 66.132301 173.0 71.012398 245.0 89.022903 551.0 101.0233 259.0 113.0224 212.0 119.033699 321.0 120.030602 199.0 171.065994 217.0 179.055405 272.0 266.699799 210.0 339.164215 865.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327380 PEPMASS=415.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 240.0994 Da; putative annotation: N/A; putative formula: C12H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327380 SCANS=5841 50.002399 24.0 57.033199 48.0 59.012501 200.0 69.622299 28.0 69.956802 27.0 71.012497 169.0 72.9916 72.0 75.007401 89.0 79.125 28.0 83.012199 25.0 85.028099 525.0 87.0075 56.0 89.023201 36.0 95.012299 84.0 96.958801 43.0 98.954597 48.0 99.0075 84.0 103.001999 59.0 111.909203 33.0 113.023102 451.0 117.018204 64.0 137.541794 27.0 139.111801 46.0 149.096802 33.0 151.111694 522.0 162.7173 27.0 171.4272 33.0 175.024796 36.0 195.102005 999.0 195.120499 48.0 239.092606 304.0 239.163498 39.0 275.164703 29.0 415.200287 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327381 PEPMASS=427.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 252.1711 Da; putative annotation: N/A; putative formula: C11H20N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327381 SCANS=5842 56.539902 53.0 57.0331 126.0 59.012402 256.0 68.349701 53.0 71.012398 289.0 72.991501 117.0 75.007202 393.0 85.028 718.0 89.022697 84.0 95.012497 102.0 96.958702 230.0 99.007202 80.0 103.002098 112.0 108.350899 61.0 109.614799 68.0 110.953697 60.0 113.022903 682.0 131.650101 65.0 160.924896 65.0 233.155304 81.0 235.118805 69.0 251.126694 92.0 251.165207 999.0 369.173004 215.0 427.191803 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327382 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327382 SCANS=5843 55.017601 29.0 57.033298 167.0 59.012501 519.0 69.032898 24.0 71.012497 311.0 72.991798 194.0 73.028 62.0 75.007401 213.0 79.956001 20.0 83.012299 21.0 85.028099 826.0 85.033302 18.0 87.007401 116.0 89.022903 178.0 95.012398 238.0 99.007301 235.0 101.023102 76.0 103.002296 103.0 113.023003 633.0 115.002701 41.0 117.017998 77.0 129.018204 52.0 131.033493 39.0 153.127502 40.0 170.654999 26.0 175.023895 54.0 193.034805 90.0 197.117599 999.0 213.124695 19.0 250.748093 22.0 293.158112 29.0 316.303009 24.0 373.150513 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327383 PEPMASS=419.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.0906 Da; putative annotation: N/A; putative formula: C11H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC39:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327383 SCANS=5844 51.208599 23.0 57.032902 37.0 59.0121 53.0 70.977203 29.0 71.012199 146.0 72.991501 131.0 73.027702 30.0 74.453102 36.0 76.841904 26.0 80.840698 33.0 85.028 335.0 91.905502 134.0 92.926498 215.0 94.923698 133.0 95.012398 70.0 99.007202 38.0 100.148903 36.0 101.023201 44.0 101.924004 32.0 112.9842 32.0 113.023102 999.0 127.869202 52.0 133.013596 55.0 156.380005 35.0 159.859406 38.0 160.050598 37.0 160.841202 139.0 162.838104 492.0 163.839096 39.0 164.835297 336.0 175.024002 389.0 193.0354 140.0 199.092804 500.0 210.842896 42.0 381.952911 70.0 384.028992 56.0 419.114197 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327384 PEPMASS=497.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 295.0429 Da; putative annotation: N/A; putative formula: C13H14NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327384 SCANS=5845 54.431702 14.0 55.2369 12.0 59.013901 13.0 60.394402 11.0 69.112503 15.0 72.993103 12.0 78.959 14.0 82.474403 12.0 96.960197 42.0 113.7827 12.0 113.944603 11.0 151.039597 15.0 152.526703 17.0 202.068497 11.0 202.078705 999.0 203.082397 142.0 220.144699 13.0 241.123199 12.0 303.122986 13.0 305.201996 14.0 327.561615 12.0 328.810486 12.0 346.348389 11.0 365.122406 11.0 391.104492 28.0 409.112213 19.0 409.151886 29.0 435.0961 16.0 435.134308 33.0 453.105988 33.0 453.140686 73.0 479.081696 36.0 479.125793 39.0 497.096313 166.0 497.129608 293.0 497.169495 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327385 PEPMASS=943.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 602.2012 Da; putative annotation: N/A; putative formula: C41H31O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327385 SCANS=5846 101.023102 22.0 101.023598 25.0 113.023201 26.0 113.023804 25.0 119.033203 34.0 119.033897 38.0 119.034599 25.0 143.033798 29.0 161.043594 31.0 161.044693 28.0 179.051102 40.0 179.052399 92.0 179.053696 148.0 179.054993 167.0 179.056305 115.0 179.057602 60.0 237.085693 26.0 237.087708 48.0 237.0896 68.0 237.091599 60.0 237.093506 36.0 259.066803 53.0 259.069092 101.0 259.071289 146.0 259.073486 130.0 259.075806 79.0 259.078003 32.0 277.082611 21.0 319.089386 29.0 319.092499 35.0 319.09549 25.0 341.087006 24.0 341.090302 24.0 341.093689 49.0 341.097107 169.0 341.100494 474.0 341.103912 800.0 341.1073 999.0 341.110596 749.0 341.114014 428.0 341.117401 136.0 341.120789 35.0 601.158997 21.0 601.16687 85.0 601.174805 186.0 601.182678 296.0 601.190674 308.0 601.198608 204.0 601.206482 103.0 601.214417 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327386 PEPMASS=458.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 117.0748 Da; putative annotation: N/A; putative formula: CH7N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327386 SCANS=5847 89.027702 56.0 113.020798 17.0 116.073303 52.0 119.039597 41.0 161.045303 48.0 179.054794 234.0 181.068893 44.0 341.109589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327387 PEPMASS=776.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 518.3109 Da; putative annotation: N/A; putative formula: C28H46N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Lip_Neg:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327387 SCANS=5848 111.319397 12.0 117.790604 11.0 122.480202 13.0 122.485001 15.0 125.7854 11.0 128.373093 11.0 134.127701 11.0 144.044296 105.0 146.768707 15.0 147.158096 12.0 159.031296 32.0 162.1604 13.0 164.515594 15.0 170.059998 94.0 173.398407 18.0 173.4077 207.0 199.421097 13.0 221.6371 22.0 240.137497 91.0 241.145996 22.0 244.926498 18.0 252.708603 15.0 258.148285 999.0 265.864685 16.0 295.662903 15.0 325.182404 19.0 360.503693 18.0 435.165497 19.0 516.262695 19.0 636.900818 17.0 711.517212 24.0 712.67627 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327388 PEPMASS=371.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanidinosuccinic acid (delta mass: 197.0405 Da; putative annotation: N/A; putative formula: C11H7N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_E1-E12_NEG:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327388 SCANS=5849 50.385399 29.0 60.778198 38.0 64.975502 27.0 66.915703 30.0 70.302902 28.0 82.611397 34.0 83.764999 32.0 87.028603 29.0 88.039902 464.0 100.425697 29.0 114.019798 199.0 115.003502 109.0 118.280296 31.0 132.029602 999.0 139.990799 31.0 144.169403 32.0 156.041702 133.0 173.522797 463.0 174.0513 410.0 200.275894 32.0 209.914001 57.0 285.626007 31.0 308.52951 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327389 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 158.0221 Da; putative annotation: GLUCURONOLACTONE; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327389 SCANS=5850 57.034302 41.0 59.013699 180.0 70.665802 13.0 71.013901 117.0 72.993202 36.0 75.008797 134.0 83.013901 14.0 85.029602 414.0 87.008797 64.0 89.024498 35.0 95.013901 155.0 99.008904 148.0 103.003899 50.0 103.920403 11.0 112.985603 62.0 113.024498 968.0 114.027802 37.0 115.003899 37.0 117.019501 59.0 125.024597 57.0 129.019501 45.0 148.983902 10.0 151.003998 25.0 157.014694 26.0 164.012604 28.0 174.031799 23.0 175.025208 250.0 175.0401 12.0 191.0728 11.0 199.040207 23.0 199.134903 11.0 200.049698 12.0 201.021896 12.0 215.072296 29.0 217.0504 11.0 233.081696 15.0 242.059097 83.0 257.081604 60.0 286.049103 76.0 301.072296 999.0 302.076202 152.0 459.094513 11.0 477.104889 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327390 PEPMASS=583.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curvularin (delta mass: 292.1317 Da; putative annotation: 2-Cyclopentene-1-octanoic acid, 5-(2-carboxyethyl)-.epsilon.,4-dioxo-, (1S,5R)-; putative formula: C16H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8221:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327390 SCANS=5851 123.045097 12.0 149.0233 11.0 190.026505 12.0 203.144608 13.0 247.133301 19.0 291.124115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327391 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1367 Da; putative annotation: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-; putative formula: C15H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_112NEG:scan:5207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327391 SCANS=5852 58.208099 57.0 63.191799 61.0 67.290001 58.0 73.029999 153.0 75.327499 61.0 80.872002 60.0 85.030098 249.0 89.753098 57.0 92.633202 55.0 95.014603 147.0 95.6474 57.0 99.009499 145.0 103.004601 72.0 112.716698 62.0 113.025597 863.0 130.689804 56.0 136.266403 59.0 137.418594 61.0 138.356598 53.0 138.851196 56.0 145.0522 53.0 168.223907 51.0 175.026703 230.0 189.093994 487.0 193.036896 159.0 219.141403 182.0 263.132111 817.0 272.490997 61.0 357.101501 85.0 359.106293 84.0 439.059601 289.0 439.139313 66.0 439.167389 999.0 439.347687 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327392 PEPMASS=883.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 704.3638 Da; putative annotation: Arvenin II; putative formula: C38H56O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:12809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327392 SCANS=5853 59.0131 632.0 60.630299 64.0 71.013199 568.0 72.918297 62.0 73.0289 82.0 80.137901 60.0 81.473503 61.0 83.150497 68.0 84.120598 56.0 85.0289 103.0 87.008301 125.0 88.778397 66.0 89.023903 999.0 97.029198 98.0 101.024101 643.0 107.4505 64.0 113.0243 347.0 118.425499 66.0 119.034897 153.0 125.0243 265.0 129.440598 67.0 130.824997 64.0 131.034607 116.0 161.045395 205.0 179.055496 116.0 183.825699 71.0 200.593796 74.0 218.363297 66.0 221.066193 89.0 235.082306 141.0 269.087097 78.0 277.216888 221.0 383.134094 84.0 431.598389 87.0 489.114288 77.0 492.376587 78.0 599.094116 90.0 673.255188 73.0 686.957214 82.0 735.086182 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327393 PEPMASS=500.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 192.0306 Da; putative annotation: Saccharic acid - 30.0 eV; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327393 SCANS=5854 87.008301 444.0 117.018097 49.0 119.036797 99.0 129.022903 362.0 147.028595 276.0 170.045593 237.0 191.020493 566.0 250.972107 72.0 290.089813 78.0 308.094788 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327394 PEPMASS=549.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 208.0594 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327394 SCANS=5855 53.808498 93.0 59.012299 371.0 61.986599 162.0 71.012299 465.0 72.991699 160.0 73.028099 356.0 75.007401 264.0 82.737602 102.0 82.742897 103.0 85.028198 149.0 87.007401 160.0 88.577904 97.0 89.023003 999.0 92.926598 754.0 94.923698 570.0 96.958603 568.0 97.028099 192.0 99.007797 127.0 101.023003 923.0 102.955299 137.0 105.017403 182.0 113.023102 767.0 119.033699 330.0 119.945602 221.0 121.9431 141.0 131.033905 208.0 132.966995 141.0 143.033997 163.0 161.044495 712.0 161.0569 103.0 167.019699 112.0 176.900101 251.0 179.055801 642.0 195.065796 135.0 207.0513 449.0 221.067398 436.0 234.860199 181.0 260.87561 196.0 341.107697 169.0 428.894714 114.0 503.160614 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327395 PEPMASS=760.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_1:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327395 SCANS=5856 328.046387 102.0 346.05719 13.0 408.021606 57.0 426.029205 72.0 463.970886 15.0 540.055481 999.0 578.002625 17.0 662.099487 298.0 662.124695 36.0 760.102112 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327396 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 116.0841 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327396 SCANS=5857 52.041698 41.0 57.011002 42.0 57.034302 68.0 59.0135 185.0 71.013603 131.0 72.992897 49.0 75.008698 92.0 85.029602 393.0 92.063004 58.0 95.013702 142.0 99.008797 134.0 103.003799 55.0 113.024399 999.0 115.076302 701.0 117.019203 127.0 129.019608 76.0 129.091599 73.0 146.082306 99.0 165.127701 63.0 175.024902 83.0 180.9897 79.0 183.138504 132.0 193.035294 108.0 211.061401 133.0 227.129501 514.0 246.983398 75.0 247.097 82.0 273.172089 69.0 291.002594 60.0 291.088593 229.0 291.127289 175.0 291.182098 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327397 PEPMASS=413.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.1943 Da; putative annotation: N/A; putative formula: CH18N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327397 SCANS=5858 57.034199 12.0 59.013599 83.0 71.013702 81.0 72.992798 21.0 75.008598 113.0 85.029404 219.0 87.008499 33.0 89.024101 13.0 95.013802 62.0 96.9599 16.0 99.008698 86.0 103.0037 81.0 113.0243 999.0 115.003601 21.0 117.019096 45.0 129.019196 37.0 157.013901 26.0 169.123199 634.0 175.024597 358.0 193.035599 21.0 237.110901 118.0 237.149796 22.0 345.155487 132.0 392.9776 15.0 413.21759 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327398 PEPMASS=1199.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 800.2066 Da; putative annotation: N/A; putative formula: C54H32N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327398 SCANS=5859 205.987305 134.0 206.996506 12.0 220.037598 20.0 221.008804 727.0 222.014099 39.0 235.061203 37.0 235.749496 11.0 236.031998 999.0 237.036499 112.0 265.071106 11.0 399.093201 749.0 400.098297 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327399 PEPMASS=231.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1E:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327399 SCANS=5860 50.039101 55.0 73.028999 190.0 78.533302 61.0 83.049896 146.0 83.866898 53.0 85.028503 59.0 93.034401 857.0 93.485497 56.0 94.421204 63.0 96.094398 64.0 97.149803 66.0 97.943199 56.0 99.008301 93.0 99.044502 95.0 102.363197 53.0 105.093498 67.0 109.238297 56.0 111.044899 362.0 112.799698 62.0 137.023804 211.0 143.923401 68.0 152.891296 58.0 154.326096 63.0 155.034103 172.0 173.045303 999.0 173.461594 369.0 231.003403 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327400 PEPMASS=380.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 229.0963 Da; putative annotation: N/A; putative formula: C11H11N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:9494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327400 SCANS=5861 41.998798 59.0 42.463402 123.0 59.014 324.0 71.014198 118.0 73.0298 142.0 80.049797 42.0 87.009003 108.0 89.024803 100.0 101.024696 165.0 105.046402 37.0 108.0457 260.0 113.024902 76.0 119.036003 69.0 121.040703 154.0 123.056801 83.0 124.041496 42.0 133.040802 181.0 139.052399 42.0 151.051804 928.0 161.046402 71.0 167.045807 164.0 175.051804 306.0 193.062393 110.0 213.143295 38.0 322.136414 33.0 323.098907 67.0 340.152405 999.0 341.105011 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327401 PEPMASS=293.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 128.0559 Da; putative annotation: N/A; putative formula: CH4N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S2_W1:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327401 SCANS=5862 59.0131 119.0 61.9856 65.0 71.011101 70.0 87.011299 39.0 89.006699 39.0 89.023903 78.0 98.023399 21.0 99.008003 21.0 101.025002 83.0 111.019997 131.0 112.027702 143.0 113.024101 44.0 113.031601 22.0 127.053299 269.0 139.056702 220.0 158.0634 104.0 173.0849 27.0 173.118103 136.0 203.081299 999.0 220.142502 61.0 221.151199 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327402 PEPMASS=563.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 384.2513 Da; putative annotation: N/A; putative formula: C21H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327402 SCANS=5863 59.013199 561.0 60.507198 85.0 61.987598 105.0 62.5243 90.0 63.8498 103.0 67.014397 110.0 67.785599 103.0 71.013298 553.0 72.992897 106.0 81.183098 112.0 85.029099 173.0 87.0448 186.0 89.024002 960.0 91.913002 159.0 101.0242 474.0 112.985603 314.0 113.0243 290.0 115.767601 101.0 119.034897 488.0 143.064697 115.0 160.485397 126.0 161.045502 290.0 169.014297 358.0 171.102798 404.0 175.039505 176.0 179.055801 209.0 193.912094 130.0 253.093201 462.0 327.217407 999.0 328.220886 319.0 334.635193 122.0 436.605011 118.0 452.490112 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327403 PEPMASS=228.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100602 Pyridoxine|Vitamin B6|Pyridoxol|2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine|Pyroxin|Naturetime B6|Adermine|Gravidox|Hydoxin|-Hydroxy-4,5-dimethylol-alpha-picoline|5-Hydroxy-6-methyl-3,4-pyridinedim (delta mass: 59.967 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327403 SCANS=5864 59.014 135.0 90.027496 18.0 106.064003 19.0 107.0438 134.0 108.045303 308.0 120.049004 61.0 121.0532 122.0 122.059799 323.0 136.041504 195.0 138.057297 114.0 150.056396 999.0 157.082901 46.0 166.050003 96.0 168.068497 408.0 182.094604 75.0 184.043396 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327404 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327404 SCANS=5865 59.012901 493.0 61.9874 119.0 71.012703 361.0 73.028603 89.0 73.125801 42.0 75.007797 44.0 87.007599 199.0 89.023399 999.0 97.028603 93.0 100.791901 44.0 101.0233 181.0 113.0233 159.0 114.834099 47.0 124.217903 42.0 128.034393 783.0 131.0336 160.0 131.551498 43.0 141.019104 56.0 145.049896 65.0 149.045197 223.0 158.218399 44.0 180.065796 189.0 198.077194 159.0 221.129303 64.0 309.080902 89.0 309.116608 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327405 PEPMASS=659.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 375.0712 Da; putative annotation: N/A; putative formula: C17H17N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_L:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327405 SCANS=5866 63.961899 66.0 64.969803 97.0 139.993805 59.0 141.001694 432.0 142.004898 16.0 164.074799 84.0 198.059494 439.0 199.062393 22.0 240.105896 78.0 284.0961 999.0 285.099213 83.0 352.083191 48.0 591.181519 99.0 592.187317 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327406 PEPMASS=402.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 118.0268 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327406 SCANS=5867 61.987801 126.0 62.988201 174.0 63.961899 106.0 64.969704 118.0 74.721199 22.0 81.353401 21.0 84.990196 141.0 90.089203 20.0 90.983398 178.0 112.985703 335.0 129.9767 26.0 131.170105 23.0 139.9935 83.0 141.001801 454.0 164.0755 82.0 197.001099 32.0 198.059494 551.0 199.063599 28.0 210.999496 109.0 217.010605 29.0 228.989105 50.0 231.005096 26.0 238.993896 51.0 240.107193 94.0 248.996094 43.0 254.987106 38.0 256.985291 157.0 259.000305 32.0 269.003998 30.0 274.99231 28.0 276.98999 107.0 278.983398 171.0 284.096405 999.0 285.099701 44.0 296.997803 48.0 298.993011 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327407 PEPMASS=459.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 264.245 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:6859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327407 SCANS=5868 51.031399 19.0 51.034 55.0 51.039501 12.0 56.658501 11.0 57.0331 34.0 59.012501 103.0 68.996696 14.0 69.032997 10.0 71.009003 14.0 71.012497 209.0 72.9916 30.0 75.007401 471.0 75.011803 14.0 85.028099 63.0 87.0075 61.0 97.028 21.0 99.007301 51.0 101.022903 13.0 125.059196 10.0 129.017807 106.0 141.017502 16.0 159.028305 36.0 170.201096 12.0 172.436707 10.0 177.039307 354.0 194.018707 10.0 195.049194 12.0 207.029205 20.0 242.616699 10.0 249.077301 18.0 281.248199 302.0 282.253387 10.0 391.195312 17.0 415.318787 13.0 423.272614 21.0 429.191406 16.0 459.193115 51.0 459.294891 999.0 459.348114 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327408 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327408 SCANS=5869 57.034199 32.0 59.013599 163.0 60.017101 30.0 71.013802 111.0 72.992798 26.0 75.008598 245.0 75.013 11.0 83.013496 12.0 85.029297 106.0 87.008598 78.0 89.0243 85.0 99.008698 100.0 101.0242 27.0 101.043701 18.0 111.008698 28.0 113.024101 19.0 114.055702 29.0 115.059097 43.0 126.055901 12.0 127.059303 23.0 129.019196 404.0 131.054398 20.0 139.059097 12.0 141.019196 25.0 147.029404 11.0 157.070099 30.0 159.029694 93.0 177.040298 999.0 181.0914 12.0 195.050903 173.0 223.045807 567.0 223.079803 13.0 223.1017 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327409 PEPMASS=467.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.0196 Da; putative annotation: N/A; putative formula: C15H13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327409 SCANS=5870 55.0191 186.0 59.014099 928.0 68.998001 244.0 71.013901 999.0 73.029602 199.0 77.045998 172.0 79.451202 190.0 89.024597 979.0 101.024498 756.0 113.024399 481.0 119.034798 496.0 121.427902 221.0 161.044495 232.0 163.802094 205.0 179.051102 689.0 209.588394 228.0 221.045303 737.0 304.816406 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327410 PEPMASS=331.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 150.0686 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100726_neg:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327410 SCANS=5871 59.0131 216.0 63.533401 19.0 67.629501 20.0 78.477303 37.0 78.481102 41.0 79.5895 21.0 108.324898 21.0 109.029503 78.0 109.065804 62.0 109.553001 21.0 117.033401 21.0 119.050102 42.0 121.029404 74.0 134.493393 21.0 135.045197 74.0 137.060501 350.0 165.231003 25.0 181.050598 999.0 181.066895 38.0 313.872406 40.0 313.906006 77.0 313.938202 45.0 331.084595 28.0 331.118805 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327411 PEPMASS=515.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.054 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327411 SCANS=5872 59.013199 226.0 71.013298 281.0 73.028999 129.0 85.029099 78.0 87.008499 42.0 89.024101 593.0 93.034302 284.0 94.029602 27.0 97.029297 35.0 99.008598 69.0 99.044998 34.0 101.0243 467.0 111.045197 218.0 112.988098 28.0 113.024498 339.0 119.035004 201.0 129.019501 45.0 131.035004 104.0 133.014297 85.0 133.065903 54.0 137.024506 130.0 143.035004 130.0 149.045502 62.0 151.0401 35.0 155.035095 156.0 161.045593 240.0 161.060699 120.0 163.0401 149.0 173.045502 999.0 174.048798 84.0 177.055801 34.0 179.056107 468.0 180.059296 35.0 187.040207 57.0 191.035706 65.0 191.056107 257.0 192.0383 49.0 193.014206 114.0 205.050598 259.0 221.066605 73.0 235.025101 38.0 249.040405 196.0 277.035706 29.0 278.038788 34.0 323.098602 32.0 337.020111 409.0 337.055786 27.0 338.060089 47.0 341.108704 169.0 342.111786 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327412 PEPMASS=449.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327412 SCANS=5873 89.022903 24.0 91.038597 135.0 99.080002 21.0 127.111397 18.0 139.111404 45.0 171.101501 154.0 183.138397 15.0 211.133102 100.0 229.143997 61.0 293.212311 15.0 311.222687 128.0 329.233307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327413 PEPMASS=782.654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 603.5979 Da; putative annotation: N/A; putative formula: C40H77NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327413 SCANS=5874 59.012699 343.0 71.012703 229.0 73.028397 12.0 85.028397 16.0 87.007698 27.0 89.023399 549.0 95.013 13.0 101.023598 377.0 113.023697 185.0 119.034302 259.0 131.0345 51.0 143.034607 103.0 149.045303 38.0 161.045395 146.0 179.056 230.0 305.247986 30.0 306.251404 34.0 307.254089 16.0 333.27951 143.0 334.282898 194.0 335.287506 119.0 336.299805 17.0 337.310699 15.0 339.325592 42.0 361.312805 15.0 464.315887 12.0 465.319611 17.0 466.328186 14.0 620.599487 147.0 782.655029 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327414 PEPMASS=770.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 591.5127 Da; putative annotation: N/A; putative formula: C39H65N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327414 SCANS=5875 59.012501 594.0 71.012497 390.0 87.0075 48.0 89.023201 999.0 95.012703 21.0 101.0233 599.0 113.023399 297.0 119.033997 475.0 125.023598 19.0 131.0336 77.0 143.034103 162.0 149.044998 62.0 161.044693 159.0 179.055405 460.0 255.232498 45.0 281.247192 432.0 282.250488 105.0 283.263 138.0 284.267212 28.0 307.263 106.0 308.2659 123.0 309.277802 190.0 310.282104 175.0 311.285309 96.0 327.232208 33.0 327.288696 46.0 508.344391 28.0 592.566284 582.0 610.575928 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327415 PEPMASS=533.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 192.0784 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327415 SCANS=5876 52.1101 182.0 56.6534 149.0 59.0126 999.0 60.096401 149.0 67.440903 175.0 69.207001 697.0 69.211098 554.0 70.134003 179.0 71.012398 843.0 76.829498 156.0 82.939301 154.0 85.028198 296.0 88.675301 164.0 89.023003 506.0 93.369598 145.0 96.7761 173.0 96.781403 397.0 101.023201 491.0 113.023102 258.0 119.032997 181.0 125.022697 558.0 133.027893 368.0 137.698593 175.0 148.052002 418.0 161.023193 300.0 162.305603 178.0 179.055496 186.0 221.066101 231.0 267.313293 164.0 290.189209 148.0 309.353912 177.0 323.101013 355.0 354.45929 181.0 533.179871 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327416 PEPMASS=475.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.2573 Da; putative annotation: N/A; putative formula: C20H32N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_20NEG:scan:5069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327416 SCANS=5877 50.5425 25.0 51.806801 21.0 52.467899 19.0 67.2258 23.0 70.406303 20.0 71.013702 39.0 72.249603 23.0 72.992996 33.0 73.029297 38.0 85.029602 306.0 95.014 103.0 103.780998 21.0 113.024597 773.0 116.050697 20.0 131.035095 42.0 133.014099 25.0 143.108002 380.0 144.082397 35.0 153.629196 21.0 156.082108 27.0 157.015106 23.0 173.472198 63.0 175.025208 365.0 185.387497 19.0 188.072098 999.0 193.035797 56.0 202.087799 85.0 209.155502 23.0 211.948395 21.0 228.103699 122.0 236.775208 20.0 248.682098 21.0 255.114502 40.0 266.597595 22.0 269.554108 24.0 271.254089 20.0 294.083893 26.0 299.104095 31.0 299.1875 157.0 366.969696 25.0 380.076599 24.0 475.223389 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327417 PEPMASS=549.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.2892 Da; putative annotation: N/A; putative formula: C24H39N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096874_n:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327417 SCANS=5878 59.009701 62.0 59.012402 947.0 60.015701 70.0 62.962299 52.0 65.792603 37.0 68.684898 34.0 71.0093 38.0 71.012398 459.0 72.0159 51.0 84.000702 35.0 89.017899 60.0 89.023003 869.0 89.681503 37.0 90.026001 62.0 91.365196 40.0 96.491798 38.0 100.937798 37.0 101.023003 545.0 102.026398 113.0 113.023102 299.0 119.0336 374.0 120.037102 44.0 121.028198 529.0 131.033798 44.0 143.033203 51.0 152.994293 57.0 179.055099 49.0 253.093506 66.0 253.217407 70.0 253.253601 188.0 254.257401 264.0 255.233597 87.0 267.233185 999.0 281.249207 148.0 282.252808 196.0 324.291412 422.0 325.294312 709.0 339.200104 165.0 368.28009 242.0 369.283691 581.0 371.197205 52.0 549.351196 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327418 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.1686 Da; putative annotation: N/A; putative formula: C10H26N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098373_n:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327418 SCANS=5879 59.012402 18.0 71.012398 52.0 73.028 12.0 85.028 13.0 101.023003 29.0 113.023003 27.0 121.028198 14.0 123.007103 16.0 124.015297 19.0 137.023102 23.0 138.031006 80.0 139.038803 56.0 149.059692 12.0 153.054504 118.0 166.997406 30.0 168.005295 33.0 181.013397 45.0 182.021194 387.0 183.029007 400.0 196.037003 114.0 197.0448 999.0 211.060593 162.0 225.040405 18.0 251.056198 12.0 255.050995 12.0 312.049591 13.0 326.064606 27.0 327.072296 280.0 341.087891 144.0 377.160889 23.0 539.138977 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327419 PEPMASS=591.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_1:scan:4986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327419 SCANS=5880 53.904701 33.0 53.907501 31.0 55.906101 18.0 59.012798 421.0 71.012802 359.0 73.028297 151.0 81.033897 17.0 83.012703 63.0 85.028198 53.0 87.007599 269.0 89.0233 561.0 95.012703 19.0 97.028397 69.0 99.007797 32.0 101.0233 753.0 101.039299 18.0 112.984497 63.0 113.0233 459.0 115.039101 18.0 119.033699 136.0 125.023499 87.0 128.033997 50.0 131.033798 63.0 141.018005 33.0 143.033707 329.0 149.0448 73.0 155.034195 21.0 161.044403 582.0 162.047302 18.0 179.054993 506.0 200.054596 22.0 203.035507 17.0 203.055206 191.0 221.065796 481.0 263.076691 229.0 264.079193 19.0 281.088989 26.0 305.086914 27.0 323.098602 119.0 341.107697 61.0 383.117493 38.0 425.127289 38.0 485.150085 999.0 485.231995 29.0 486.153015 118.0 503.15979 746.0 504.163788 88.0 545.170898 359.0 546.17511 40.0 591.206116 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327420 PEPMASS=513.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.0189 Da; putative annotation: N/A; putative formula: C14H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_27:scan:4074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327420 SCANS=5881 59.012699 51.0 63.261002 11.0 71.012604 42.0 72.991798 11.0 75.007401 45.0 85.028297 193.0 87.007401 23.0 89.023102 21.0 95.012703 71.0 99.0075 80.0 103.002602 55.0 112.984398 38.0 113.0 11.0 113.023102 715.0 113.030602 14.0 114.026497 13.0 115.002197 15.0 117.018402 38.0 129.017899 30.0 157.011993 15.0 175.023605 248.0 175.040802 11.0 190.049896 23.0 253.049698 999.0 254.053207 69.0 429.081207 127.0 430.082489 16.0 512.19342 10.0 512.272705 68.0 513.2771 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327421 PEPMASS=281.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 79.0885 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327421 SCANS=5882 59.014 37.0 66.904297 14.0 81.463402 13.0 103.511002 12.0 144.129105 14.0 144.869293 13.0 152.643295 13.0 152.652405 21.0 165.129105 34.0 183.139008 67.0 202.078705 999.0 203.082397 143.0 219.175293 124.0 237.185501 35.0 263.164612 40.0 280.983795 169.0 281.100006 15.0 281.122711 14.0 281.142487 34.0 281.176208 121.0 281.213196 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327422 PEPMASS=875.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 548.1755 Da; putative annotation: N/A; putative formula: C24H28N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:8010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327422 SCANS=5883 50.212002 20.0 50.914799 21.0 51.075401 22.0 51.813801 27.0 52.709702 21.0 59.0131 75.0 64.704697 27.0 68.5494 26.0 73.232101 32.0 79.219299 28.0 83.049698 189.0 83.522202 24.0 89.392097 22.0 91.914101 62.0 95.727501 27.0 109.029297 56.0 121.029297 249.0 122.032501 40.0 125.379402 27.0 142.617294 27.0 146.9216 25.0 147.045105 105.0 148.992599 26.0 160.324203 28.0 169.013901 62.0 179.071198 90.0 191.056 862.0 203.072296 31.0 205.086899 694.0 206.090607 86.0 293.075897 34.0 325.109009 44.0 327.123688 999.0 328.127106 209.0 381.183685 30.0 384.908997 30.0 390.575989 32.0 507.186401 61.0 535.916626 32.0 784.7995 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327423 PEPMASS=863.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 432.1075 Da; putative annotation: N/A; putative formula: C14H22N6O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:10119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327423 SCANS=5884 59.013302 18.0 71.013496 15.0 89.0242 25.0 101.024498 10.0 119.035004 10.0 205.123398 14.0 227.035294 63.0 229.050995 21.0 249.113907 13.0 250.117203 10.0 255.029999 136.0 256.036713 36.0 257.045197 15.0 284.032593 683.0 285.040405 999.0 286.044006 167.0 431.098206 780.0 432.072693 10.0 432.101898 201.0 433.102905 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327424 PEPMASS=295.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327424 SCANS=5885 59.013802 29.0 59.345402 21.0 59.346901 18.0 61.9884 21.0 72.993301 12.0 78.9189 15.0 78.959198 12.0 78.968498 14.0 79.957497 14.0 80.965302 47.0 96.960403 32.0 96.969902 17.0 97.966797 12.0 100.944801 14.0 101.024696 12.0 111.0205 16.0 113.024902 14.0 113.035797 13.0 116.928703 27.0 116.940002 17.0 127.0047 16.0 127.957703 12.0 128.030807 14.0 128.035507 999.0 128.110703 16.0 130.082001 20.0 130.087494 476.0 135.031601 14.0 147.959503 12.0 151.026901 21.0 161.061798 13.0 163.088806 15.0 171.077896 20.0 179.119202 20.0 197.130295 61.0 198.529007 12.0 199.269699 13.0 219.077805 23.0 221.431 16.0 223.108795 95.0 230.986404 179.0 234.928101 12.0 241.1194 110.0 259.114014 19.0 259.130096 537.0 277.049408 22.0 295.003906 13.0 295.049805 24.0 295.081299 16.0 295.095215 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327425 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 262.0837 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run374:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327425 SCANS=5886 83.050102 64.0 101.024399 14.0 109.029503 27.0 111.045097 177.0 113.024399 17.0 121.029503 33.0 123.045097 264.0 137.024506 97.0 155.035004 203.0 161.045593 88.0 202.078796 75.0 202.095993 18.0 202.100601 10.0 273.098114 13.0 285.098114 45.0 317.088013 54.0 323.092712 38.0 335.092712 16.0 338.079712 14.0 341.103485 19.0 353.103302 92.0 395.113586 19.0 423.1297 999.0 423.156799 13.0 437.124207 17.0 485.145508 29.0 497.145691 48.0 561.162109 11.0 609.197815 94.0 621.19812 202.0 639.208496 413.0 685.213623 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327426 PEPMASS=387.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 128.9753 Da; putative annotation: N/A; putative formula: CH-1N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327426 SCANS=5887 78.955399 33.0 96.958504 796.0 96.968803 241.0 97.955399 74.0 124.006599 84.0 168.993301 196.0 199.005798 80.0 259.015411 999.0 290.033112 128.0 387.998199 296.0 388.015686 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327427 PEPMASS=289.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biotin (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_25uM_NEG_01:scan:2606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327427 SCANS=5888 69.9618 16.0 74.005997 13.0 122.096397 16.0 139.057602 14.0 156.084305 22.0 165.1026 12.0 166.086899 81.0 199.091003 15.0 200.0746 123.0 209.093094 11.0 243.0448 14.0 243.080902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327428 PEPMASS=223.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 20.9716 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327428 SCANS=5889 57.919201 11.0 59.0779 11.0 66.367897 13.0 66.670097 11.0 89.745201 11.0 91.176598 11.0 92.200996 10.0 108.408096 12.0 115.819504 12.0 121.334801 11.0 123.568802 11.0 154.899002 28.0 157.370804 12.0 179.067993 17.0 186.873596 14.0 202.0616 18.0 202.068497 11.0 202.078705 999.0 203.082108 127.0 204.883606 23.0 205.049194 27.0 222.851303 21.0 223.058899 226.0 223.0811 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327429 PEPMASS=419.938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 207.9356 Da; putative annotation: N/A; putative formula: C2N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327429 SCANS=5890 59.012501 36.0 66.9534 14.0 67.018204 14.0 70.458702 15.0 70.5159 15.0 74.023201 42.0 78.957497 24.0 79.955902 121.0 80.963501 138.0 82.959602 17.0 88.077202 15.0 90.002602 15.0 96.968002 103.0 99.134499 16.0 100.906197 20.0 101.023102 18.0 110.902298 16.0 116.232697 15.0 116.926903 22.0 128.034393 16.0 130.075394 15.0 130.085907 18.0 132.044098 26.0 141.014999 16.0 173.208694 17.0 198.087799 20.0 212.000504 999.0 213.002808 29.0 213.996704 37.0 220.338196 39.0 226.010803 79.0 239.110306 24.0 240.9991 29.0 256.021088 34.0 295.253601 16.0 300.155914 28.0 338.024811 25.0 375.254486 17.0 419.173004 49.0 420.180206 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327430 PEPMASS=415.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327430 SCANS=5891 57.033901 76.0 65.002602 82.0 81.034203 40.0 83.013496 217.0 97.029404 27.0 101.060997 11.0 107.013802 175.0 121.029404 13.0 124.016502 38.0 125.024399 563.0 131.013901 14.0 137.024704 11.0 149.024597 19.0 149.995895 15.0 151.003693 734.0 167.035004 13.0 168.0065 26.0 169.014206 153.0 175.003601 43.0 193.014099 27.0 415.124603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327431 PEPMASS=507.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Verbasoside (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327431 SCANS=5892 71.012901 93.0 85.028503 93.0 89.023499 34.0 95.012802 102.0 101.023399 31.0 106.677101 14.0 113.023201 409.0 119.033401 13.0 131.033798 13.0 135.043793 286.0 161.043793 25.0 173.507599 14.0 173.534607 134.0 173.559402 38.0 173.581406 14.0 297.09671 15.0 300.121613 25.0 315.106812 73.0 461.164398 999.0 462.167694 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327432 PEPMASS=457.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 282.1626 Da; putative annotation: N/A; putative formula: C12H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_56NEG:scan:5597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327432 SCANS=5893 56.327999 20.0 58.603401 24.0 71.014198 50.0 75.009003 94.0 75.144997 23.0 78.959396 56.0 85.030098 355.0 87.009102 47.0 92.8125 20.0 95.014503 106.0 98.383797 24.0 99.009598 144.0 103.004204 43.0 113.0252 872.0 115.916 26.0 117.019897 61.0 129.019897 40.0 152.721298 22.0 152.991501 21.0 152.997101 235.0 171.150803 24.0 175.026199 204.0 281.157288 806.0 317.629211 27.0 377.113312 22.0 381.455994 25.0 386.767487 25.0 411.388306 86.0 457.190613 999.0 457.227814 47.0 457.298615 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327433 PEPMASS=931.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 338.0902 Da; putative annotation: N/A; putative formula: C18H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327433 SCANS=5894 98.291199 20.0 150.996597 13.0 160.0159 75.0 175.036301 12.0 176.0439 14.0 197.064804 14.0 227.037003 177.0 228.041397 23.0 229.056503 10.0 255.031097 184.0 256.037415 72.0 257.039612 11.0 269.038513 15.0 283.025604 129.0 283.342499 18.0 284.030701 999.0 285.039307 159.0 309.048492 17.0 327.057892 20.0 340.102295 23.0 340.744385 16.0 357.090088 22.0 363.054901 24.0 368.051392 10.0 401.081604 12.0 428.07959 14.0 429.089996 30.0 437.56839 19.0 455.074005 12.0 589.404175 11.0 593.151794 682.0 593.281799 15.0 594.150085 128.0 607.157104 11.0 621.330322 12.0 622.13092 40.0 670.073975 11.0 931.243591 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327434 PEPMASS=273.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 79.9938 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327434 SCANS=5895 133.028198 13.0 134.036102 51.0 137.023193 24.0 161.0233 59.0 178.026505 16.0 178.062698 11.0 193.049896 999.0 193.085999 112.0 273.007904 53.0 273.043793 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327435 PEPMASS=259.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Undecanedioic acid (delta mass: 44.026 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G11:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327435 SCANS=5896 57.033901 10.0 59.013199 25.0 101.060699 37.0 115.0765 80.0 125.097198 17.0 141.0923 11.0 143.071396 17.0 148.136902 11.0 153.128494 595.0 197.118393 348.0 215.128906 999.0 259.155609 155.0 259.19101 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327436 PEPMASS=577.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 398.1051 Da; putative annotation: N/A; putative formula: C12H26N6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327436 SCANS=5897 59.013599 243.0 64.136002 53.0 71.013802 302.0 73.029404 93.0 81.034401 28.0 83.013802 90.0 85.029297 61.0 87.008598 96.0 89.024399 764.0 89.030197 15.0 91.039902 29.0 95.013603 37.0 97.029404 159.0 99.008499 24.0 99.044998 17.0 101.017502 22.0 101.024399 605.0 113.024498 405.0 115.039803 57.0 119.034897 460.0 125.024597 59.0 131.035095 68.0 141.0186 14.0 143.035004 374.0 149.045593 63.0 154.707504 14.0 161.045502 999.0 172.579697 15.0 179.043701 14.0 179.056107 901.0 185.046204 18.0 187.370804 15.0 189.040405 42.0 221.044296 23.0 221.066605 656.0 235.082596 21.0 253.093094 510.0 253.1194 20.0 263.077209 231.0 281.087402 109.0 292.144897 15.0 341.108398 17.0 349.1138 30.0 383.118988 160.0 397.135193 244.0 407.118011 25.0 415.146698 74.0 425.1315 24.0 471.141907 17.0 577.199097 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327437 PEPMASS=606.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 394.0876 Da; putative annotation: N/A; putative formula: C22H18O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327437 SCANS=5898 53.143299 11.0 65.394897 15.0 75.750603 12.0 77.274399 14.0 79.9571 21.0 80.964996 37.0 92.072998 13.0 113.0243 50.0 175.907806 14.0 211.986496 12.0 212.002304 999.0 213.005905 24.0 273.750397 16.0 297.00531 19.0 339.720215 16.0 371.097809 56.0 393.081085 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327438 PEPMASS=564.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 389.1109 Da; putative annotation: N/A; putative formula: C14H24N5O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327438 SCANS=5899 51.080399 20.0 52.901699 20.0 58.9268 25.0 59.013599 83.0 60.4786 24.0 67.089401 26.0 71.013802 28.0 75.0084 52.0 85.029404 182.0 92.063004 45.0 95.013702 88.0 97.207901 25.0 99.008797 91.0 103.003502 92.0 113.024399 961.0 113.032402 32.0 117.019203 51.0 149.061203 37.0 168.652893 25.0 175.024399 368.0 178.027802 44.0 183.621704 26.0 193.0504 999.0 264.793304 29.0 369.082703 223.0 372.086304 39.0 505.664795 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327439 PEPMASS=528.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 349.264 Da; putative annotation: N/A; putative formula: C14H37N7O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327439 SCANS=5900 50.540901 74.0 52.849899 82.0 59.013 999.0 61.519901 77.0 64.799599 85.0 65.536301 89.0 66.103302 70.0 66.6101 69.0 71.012901 454.0 79.380302 73.0 85.0821 71.0 89.023598 775.0 91.474197 93.0 101.023804 464.0 113.023598 290.0 119.034401 373.0 127.264503 86.0 143.034103 94.0 151.260696 72.0 179.056107 102.0 216.271301 267.0 230.049103 83.0 303.506714 215.0 304.265015 483.0 348.254791 869.0 468.47229 79.0 528.317322 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327440 PEPMASS=485.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 294.0043 Da; putative annotation: N/A; putative formula: C9H10O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327440 SCANS=5901 57.033501 50.0 59.038799 28.0 63.977501 32.0 64.5746 35.0 75.891502 30.0 77.209297 27.0 80.300697 31.0 83.355904 25.0 85.028397 769.0 88.3881 28.0 96.959099 999.0 97.055603 37.0 105.0327 35.0 113.533302 31.0 129.018402 115.0 147.029007 135.0 188.997803 35.0 191.018997 541.0 209.029694 347.0 216.073898 69.0 243.003799 43.0 290.019287 36.0 303.503906 78.0 304.274414 30.0 308.460693 30.0 387.05661 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327441 PEPMASS=983.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 478.0753 Da; putative annotation: N/A; putative formula: C24H19N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327441 SCANS=5902 151.002808 36.0 178.997803 25.0 187.719101 12.0 255.029205 25.0 271.025085 42.0 300.0271 912.0 301.035004 423.0 303.504486 45.0 444.983398 11.0 463.086212 34.0 505.098511 999.0 593.15918 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327442 PEPMASS=774.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 321.1938 Da; putative annotation: N/A; putative formula: C18H27NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327442 SCANS=5903 71.012299 58.0 72.9916 20.0 75.007202 49.0 85.027901 117.0 87.007202 31.0 95.012199 36.0 99.007301 51.0 101.038101 14.0 103.0019 18.0 113.022903 202.0 115.002197 22.0 117.017899 15.0 117.032997 12.0 129.018097 15.0 131.048904 17.0 159.043594 30.0 175.023804 71.0 186.031006 19.0 231.080994 12.0 233.097 10.0 247.076401 33.0 249.092102 14.0 259.075104 20.0 275.071289 37.0 276.078888 25.0 277.086914 999.0 453.118988 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327443 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4687 - 40.0 eV (delta mass: 90.0322 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327443 SCANS=5904 65.014 28.0 65.014198 33.0 65.014503 24.0 65.997704 20.0 65.997902 36.0 65.998199 48.0 65.998398 39.0 65.998703 22.0 89.023102 21.0 89.023499 76.0 89.023903 158.0 89.0243 244.0 89.024696 242.0 89.025101 156.0 89.025497 74.0 89.025902 21.0 92.0243 71.0 92.024696 180.0 92.025101 299.0 92.025497 350.0 92.025902 251.0 92.026398 138.0 92.026802 44.0 108.019096 23.0 108.0196 46.0 108.020103 70.0 108.020699 68.0 108.021202 43.0 126.028999 33.0 126.029701 88.0 126.030296 147.0 126.030998 177.0 126.0317 131.0 126.032402 73.0 126.032997 22.0 135.028397 45.0 135.029099 172.0 135.029907 479.0 135.030594 809.0 135.031403 999.0 135.032104 744.0 135.032898 424.0 135.0336 136.0 135.034302 40.0 267.068909 60.0 267.071014 113.0 267.07309 163.0 267.075104 145.0 267.077209 90.0 267.079315 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327444 PEPMASS=467.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bonactin (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327444 SCANS=5905 57.0331 116.0 69.033096 75.0 71.048698 133.0 83.048798 22.0 93.069504 25.0 95.085197 63.0 97.025597 25.0 97.0644 42.0 101.059303 18.0 111.0802 84.0 135.116501 21.0 139.075302 13.0 139.111694 14.0 157.122299 43.0 171.138 384.0 183.101807 231.0 197.117401 43.0 201.112503 125.0 215.128296 999.0 221.079102 15.0 223.094604 107.0 267.084991 27.0 399.238586 408.0 467.225708 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327445 PEPMASS=970.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 795.4343 Da; putative annotation: N/A; putative formula: C48H61NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:7491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327445 SCANS=5906 71.012199 160.0 72.991402 331.0 73.027802 35.0 75.007004 217.0 83.012001 69.0 85.027802 349.0 87.007202 56.0 89.022797 71.0 92.193001 45.0 95.012199 133.0 99.007103 113.0 101.022797 82.0 103.002098 106.0 104.392303 25.0 105.0177 70.0 111.007202 164.0 113.014603 28.0 113.022797 999.0 114.025902 75.0 116.981598 75.0 129.017807 65.0 131.0336 44.0 133.012497 56.0 139.001801 77.0 157.0121 41.0 158.992294 22.0 161.007706 102.0 175.023499 277.0 176.027206 26.0 193.034195 414.0 455.354401 82.0 483.349396 32.0 497.362793 22.0 551.374207 108.0 552.375793 42.0 569.385315 63.0 570.385925 24.0 571.371826 21.0 715.439026 85.0 716.442688 38.0 777.444275 233.0 778.44342 111.0 779.448792 26.0 810.436218 30.0 839.410217 161.0 840.406921 31.0 939.498718 473.0 940.502014 263.0 941.507629 56.0 970.467896 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327446 PEPMASS=1000.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 825.8923 Da; putative annotation: N/A; putative formula: C10H30N2O23P8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent4:scan:7052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327446 SCANS=5907 71.0121 106.0 72.991402 321.0 73.027802 14.0 75.007103 91.0 85.027802 293.0 86.031097 15.0 87.007004 39.0 89.022797 50.0 95.012199 98.0 99.007004 19.0 99.043404 10.0 101.022797 52.0 103.002098 106.0 105.0177 99.0 113.022903 999.0 114.0261 89.0 115.001999 16.0 115.0382 11.0 116.9813 68.0 127.0383 19.0 129.017807 38.0 131.033493 61.0 133.012802 41.0 157.013306 20.0 158.992401 11.0 161.007706 125.0 163.023804 18.0 171.028 11.0 175.023499 288.0 176.026901 32.0 177.040405 11.0 193.034195 480.0 194.037506 16.0 205.034302 13.0 233.0298 30.0 249.024506 27.0 439.322205 19.0 839.406616 205.0 840.408203 36.0 895.395813 26.0 898.420776 24.0 956.422791 33.0 957.419189 13.0 983.408997 12.0 1000.408081 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327447 PEPMASS=314.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 151.2411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray019_MX746019_negLIPIDS_23-023:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327447 SCANS=5908 59.0042 117.0 59.013599 999.0 59.0196 124.0 59.026699 64.0 59.623402 72.0 62.434299 138.0 69.913498 213.0 71.014702 371.0 71.020599 58.0 72.992699 153.0 72.999802 75.0 85.0299 56.0 87.952797 46.0 91.056602 110.0 126.596802 49.0 135.081802 145.0 143.324005 40.0 163.054794 217.0 177.086594 118.0 186.061005 128.0 189.626404 43.0 194.905899 103.0 206.309204 48.0 216.908997 240.0 230.973099 58.0 230.9814 55.0 240.262802 76.0 242.276703 140.0 242.281799 202.0 242.3013 47.0 247.750397 105.0 256.399292 41.0 258.026001 213.0 258.053711 51.0 270.314087 317.0 270.319611 102.0 272.746002 58.0 276.8797 138.0 296.266296 216.0 296.277313 66.0 296.287994 172.0 296.878204 56.0 297.881409 64.0 303.234009 81.0 314.282715 122.0 314.291504 166.0 314.298004 228.0 314.303711 200.0 314.320587 72.0 314.339386 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327448 PEPMASS=409.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 207.2447 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:4543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327448 SCANS=5909 65.511497 11.0 71.153198 12.0 77.004601 13.0 83.135101 12.0 83.151001 10.0 88.246696 12.0 152.409195 15.0 152.493805 15.0 202.078796 999.0 202.096298 15.0 203.082199 142.0 228.269608 12.0 235.311493 12.0 250.911407 12.0 365.342285 27.0 391.322388 36.0 409.298096 19.0 409.332306 443.0 409.361511 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327449 PEPMASS=377.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 36.1638 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:4252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327449 SCANS=5910 59.013199 376.0 71.0131 447.0 86.667503 65.0 89.0242 384.0 90.070702 69.0 92.995796 321.0 98.052902 70.0 101.024399 363.0 104.9533 96.0 108.9907 72.0 112.985901 98.0 113.024696 145.0 119.034897 117.0 119.043503 67.0 126.342102 72.0 129.262299 63.0 130.992599 111.0 160.410599 80.0 161.046494 143.0 179.055496 353.0 188.996201 78.0 212.995697 105.0 215.032898 104.0 233.002701 308.0 242.9879 125.0 253.009705 98.0 268.986298 319.0 272.997589 109.0 276.989685 149.0 285.657898 83.0 288.993286 151.0 292.98349 572.0 296.998505 167.0 297.996307 93.0 312.992493 82.0 316.985107 101.0 317.006592 127.0 336.990509 149.0 341.111206 999.0 356.984985 151.0 376.987488 286.0 377.084686 423.0 377.2724 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327450 PEPMASS=742.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 420.1761 Da; putative annotation: N/A; putative formula: C26H28O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:14178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327450 SCANS=5911 78.959198 387.0 96.169197 55.0 96.192101 53.0 96.969902 212.0 185.356995 63.0 322.045197 999.0 623.948914 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327451 PEPMASS=700.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 521.4814 Da; putative annotation: N/A; putative formula: C33H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:7356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327451 SCANS=5912 57.8316 36.0 58.004799 33.0 59.012501 999.0 67.796501 29.0 71.012398 623.0 78.957703 144.0 83.740601 33.0 85.028198 124.0 89.023003 416.0 93.110603 42.0 97.443199 33.0 99.971703 32.0 101.023102 316.0 102.332802 32.0 113.023003 161.0 119.033203 240.0 143.033295 48.0 152.9944 52.0 154.697098 32.0 161.044205 58.0 179.055099 103.0 211.2061 51.0 225.222198 48.0 273.718811 33.0 282.25061 34.0 487.098602 35.0 520.474304 530.0 538.484314 252.0 558.932983 36.0 700.537903 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327452 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 262.1053 Da; putative annotation: N/A; putative formula: C11H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327452 SCANS=5913 52.4613 10.0 54.467999 13.0 57.033798 51.0 58.197899 11.0 62.443802 10.0 65.002701 62.0 72.638702 10.0 73.028999 10.0 78.911598 12.0 78.958702 34.0 81.034203 33.0 83.013496 167.0 83.2593 11.0 85.029701 12.0 107.014 158.0 121.029099 20.0 123.008598 17.0 124.016701 33.0 125.024399 495.0 137.025101 15.0 149.024506 13.0 151.003693 647.0 152.995499 26.0 158.465607 12.0 168.006897 23.0 169.013702 125.0 172.064301 12.0 175.003906 29.0 193.013794 33.0 211.024704 21.0 332.379913 16.0 407.289795 17.0 431.119507 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327453 PEPMASS=665.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 354.0556 Da; putative annotation: N/A; putative formula: C11H18N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327453 SCANS=5914 59.0131 119.0 66.442902 93.0 67.918198 88.0 69.945396 84.0 70.151901 99.0 73.944901 88.0 79.975098 94.0 83.049797 345.0 89.023903 126.0 93.034203 100.0 101.525803 98.0 121.029503 309.0 123.008797 359.0 125.024399 113.0 125.963402 95.0 151.003494 590.0 169.013901 180.0 174.512207 114.0 189.092102 575.0 193.050293 211.0 205.086502 449.0 211.074005 271.0 223.690002 108.0 235.061203 308.0 236.554794 88.0 295.081696 175.0 295.133911 173.0 311.12851 999.0 317.115295 478.0 318.120392 119.0 328.809998 102.0 382.787598 107.0 447.145813 134.0 469.127289 207.0 533.990906 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327454 PEPMASS=858.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 679.5443 Da; putative annotation: N/A; putative formula: C46H69N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:13001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327454 SCANS=5915 59.013599 886.0 70.079597 65.0 71.013702 412.0 71.481598 63.0 78.959198 140.0 85.029297 104.0 86.673599 74.0 89.0243 999.0 101.0243 522.0 101.9151 69.0 106.693497 77.0 113.0243 334.0 119.034599 256.0 152.995804 131.0 161.046097 147.0 178.281601 142.0 179.056503 209.0 182.321701 80.0 197.487 70.0 241.012802 325.0 259.020294 82.0 279.234589 346.0 280.265411 138.0 281.249298 451.0 283.267792 108.0 327.234985 105.0 354.476501 78.0 358.787201 79.0 361.885315 81.0 534.493103 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327455 PEPMASS=349.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3`-Biphenol (delta mass: 164.0114 Da; putative annotation: N/A; putative formula: CH4N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:QC_in_neg:scan:2047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327455 SCANS=5916 93.034203 37.0 108.021599 47.0 183.044998 12.0 184.052902 12.0 185.061005 999.0 229.051193 38.0 259.076508 124.0 261.092285 377.0 275.071503 16.0 276.079803 16.0 305.082397 249.0 349.072205 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327456 PEPMASS=701.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 504.1997 Da; putative annotation: N/A; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G9:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327456 SCANS=5917 50.168499 23.0 59.0131 31.0 71.013199 69.0 80.596001 26.0 89.651604 25.0 96.537102 24.0 101.0242 55.0 111.009201 38.0 113.024399 65.0 121.030098 47.0 123.009399 42.0 125.024902 31.0 125.966003 31.0 137.024597 120.0 138.032394 99.0 139.0401 32.0 141.092194 60.0 145.949203 28.0 153.055801 194.0 166.999496 35.0 181.014694 131.0 182.022202 230.0 183.029694 161.0 196.0383 53.0 197.045502 999.0 220.3591 27.0 223.097595 39.0 262.13269 33.0 274.813599 31.0 299.094086 30.0 311.093994 75.0 314.115692 281.0 315.123993 75.0 326.063507 142.0 326.115509 224.0 327.12439 36.0 329.139313 754.0 341.088287 551.0 341.139099 269.0 341.16861 24.0 529.077881 27.0 701.245605 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327457 PEPMASS=182.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:3_b1t1_wt:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327457 SCANS=5918 92.0494 79.0 108.044502 207.0 110.060097 15.0 120.0448 40.0 136.039505 878.0 138.055206 999.0 180.066299 85.0 182.045395 347.0 182.080597 98.0 182.093506 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327458 PEPMASS=987.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 808.3727 Da; putative annotation: N/A; putative formula: C35H48N14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327458 SCANS=5919 59.013302 999.0 66.741798 128.0 71.013397 674.0 89.024002 416.0 92.947403 120.0 101.0242 489.0 102.530502 179.0 103.497704 115.0 113.024498 326.0 119.034897 227.0 131.035995 147.0 138.2883 129.0 143.035202 152.0 179.056305 230.0 209.431305 151.0 221.066498 183.0 537.159424 135.0 643.315979 175.0 839.345398 155.0 858.12561 157.0 932.499878 170.0 967.41333 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327459 PEPMASS=1049.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 692.4441 Da; putative annotation: N/A; putative formula: C46H60O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:5554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327459 SCANS=5920 52.481899 22.0 57.121201 19.0 59.437099 18.0 77.463799 19.0 78.959503 31.0 91.953598 20.0 152.996902 26.0 191.108597 77.0 255.235794 19.0 266.879395 19.0 277.218414 91.0 286.884186 23.0 311.206512 22.0 313.219086 159.0 339.198914 91.0 357.162994 17.0 357.208588 999.0 359.136108 19.0 387.486786 17.0 410.256805 17.0 669.357422 41.0 718.269714 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327460 PEPMASS=627.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 325.1068 Da; putative annotation: N/A; putative formula: C18H19N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327460 SCANS=5921 60.5107 36.0 116.6334 41.0 127.052101 88.0 128.035797 75.0 145.062607 999.0 145.076996 61.0 156.046494 68.0 172.037903 36.0 209.119705 94.0 258.125885 50.0 286.902008 39.0 302.042297 38.0 302.116211 801.0 303.043213 50.0 306.086792 52.0 324.098602 135.0 375.154785 52.0 561.023071 35.0 627.214905 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327461 PEPMASS=725.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 60.0582 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327461 SCANS=5922 101.023003 12.0 143.034607 11.0 161.044601 42.0 179.054794 105.0 221.0672 27.0 251.074707 10.0 281.083893 13.0 323.098389 14.0 341.10791 140.0 383.118988 269.0 413.122986 12.0 425.132812 29.0 443.140289 49.0 485.154907 42.0 503.1604 60.0 545.170593 85.0 587.172913 15.0 605.188599 23.0 665.215088 999.0 707.286621 24.0 725.196228 10.0 725.231873 11.0 725.254883 12.0 725.283813 29.0 725.309998 31.0 725.344116 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327462 PEPMASS=193.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 44.0273 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B6:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327462 SCANS=5923 55.019299 29.0 57.034698 55.0 59.014099 999.0 59.017899 24.0 69.622002 26.0 71.014198 385.0 72.993401 539.0 73.0298 296.0 75.009003 142.0 79.957901 46.0 83.014198 43.0 84.733002 24.0 85.0298 255.0 87.0093 46.0 89.024803 360.0 91.040398 282.0 95.014503 61.0 99.0093 90.0 101.024803 345.0 102.934097 33.0 103.004097 719.0 113.024803 505.0 113.847504 33.0 131.035797 216.0 133.015198 157.0 142.805405 25.0 149.060394 33.0 149.072998 66.0 149.096603 31.0 149.110306 28.0 150.056702 32.0 151.088394 45.0 157.015396 39.0 175.025406 79.0 193.036102 307.0 193.072601 605.0 193.098602 95.0 193.121201 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327463 PEPMASS=747.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 419.0206 Da; putative annotation: N/A; putative formula: C12H13N5O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327463 SCANS=5924 78.9589 14.0 134.0466 332.0 135.050507 12.0 173.518005 110.0 173.527496 150.0 192.990997 16.0 237.692398 11.0 328.044312 999.0 329.047394 71.0 350.027008 34.0 508.404297 11.0 610.381897 11.0 617.138184 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327464 PEPMASS=830.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 67.947 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-3_Neg_high:scan:5635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327464 SCANS=5925 140.010406 58.0 152.993896 65.0 152.994904 62.0 209.016907 62.0 209.018494 113.0 209.020096 155.0 209.021698 128.0 209.023407 75.0 255.224792 135.0 255.227005 351.0 255.229202 588.0 255.2314 725.0 255.233597 538.0 255.235794 303.0 255.238007 87.0 281.246796 71.0 281.249298 59.0 283.234711 97.0 283.237213 209.0 283.239807 332.0 283.24231 348.0 283.244904 228.0 283.247406 112.0 327.218597 60.0 327.221802 199.0 327.225006 505.0 327.22821 837.0 327.231415 999.0 327.234497 723.0 327.237701 400.0 327.240906 117.0 452.263 66.0 452.268188 127.0 452.273285 189.0 452.278503 176.0 452.283691 109.0 566.200989 66.0 566.208191 62.0 762.473328 90.0 762.484619 214.0 762.495911 349.0 762.507202 392.0 762.518494 271.0 762.529785 143.0 830.420593 104.0 830.433411 192.0 830.446289 269.0 830.459106 232.0 830.471985 144.0 830.484802 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327465 PEPMASS=418.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Roquefortine C (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327465 SCANS=5926 63.6329 14.0 100.751198 13.0 105.0317 14.0 107.047501 19.0 113.099197 11.0 123.019096 35.0 134.035202 16.0 150.054398 16.0 161.046906 15.0 176.032898 38.0 177.041199 94.0 183.164398 11.0 184.112595 21.0 189.041306 405.0 190.049103 999.0 191.0569 30.0 203.057098 220.0 222.018494 12.0 222.039307 29.0 273.194794 12.0 318.099701 68.0 348.109802 14.0 351.100494 20.0 388.178314 436.0 418.188995 588.0 418.253815 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327466 PEPMASS=1206.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Dec-9-enyl-3-hydroxypentanedioic acid (delta mass: 921.0006 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_RA11_01_3157:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327466 SCANS=5927 87.007896 23.0 121.069702 16.0 140.897095 12.0 181.162003 211.0 182.167099 12.0 197.153397 230.0 223.135406 16.0 223.169601 999.0 224.173096 106.0 225.152405 32.0 281.150604 13.0 285.171906 828.0 286.1828 73.0 461.26239 11.0 631.280701 13.0 632.265686 20.0 669.45813 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327467 PEPMASS=451.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 173.9631 Da; putative annotation: N/A; putative formula: C6H6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327467 SCANS=5928 59.012501 61.0 60.991798 47.0 78.957703 163.0 83.048897 67.0 96.958801 39.0 96.968201 32.0 97.064499 101.0 99.007301 53.0 107.048897 69.0 111.080101 190.0 115.075104 92.0 121.028 259.0 125.095802 542.0 126.099297 41.0 127.111397 369.0 134.035904 823.0 135.039307 36.0 135.044006 37.0 139.111298 32.0 141.091003 34.0 145.085602 32.0 147.007401 96.0 152.994598 42.0 155.1064 41.0 156.893494 42.0 159.064896 38.0 171.101105 68.0 173.080505 94.0 187.096207 295.0 188.099594 41.0 201.111603 59.0 205.158493 39.0 216.298096 35.0 225.112 59.0 233.153397 113.0 261.133392 54.0 274.892303 39.0 277.143097 999.0 278.146606 131.0 297.242493 58.0 315.252289 30.0 329.231812 45.0 336.910095 31.0 414.783112 59.0 414.84549 111.0 432.812988 54.0 432.849792 51.0 450.778992 31.0 450.868011 38.0 451.339905 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327468 PEPMASS=757.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Lactoylglutathione (delta mass: 379.106 Da; putative annotation: N/A; putative formula: C13H23N3O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_1:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327468 SCANS=5929 62.2071 43.0 66.251198 45.0 72.936096 53.0 89.022499 90.0 101.4412 56.0 105.000603 55.0 125.034897 195.0 128.034393 461.0 143.044495 322.0 144.384598 42.0 146.044403 327.0 160.005905 153.0 171.040894 149.0 179.044998 137.0 197.055695 107.0 210.089493 114.0 215.066101 362.0 249.055603 271.0 254.077896 461.0 262.207794 45.0 272.087799 721.0 288.066406 175.0 296.221008 48.0 306.078613 999.0 326.102814 57.0 340.534088 46.0 344.107086 236.0 347.757904 42.0 378.101593 436.0 570.858276 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327469 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 4.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S077:scan:3600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327469 SCANS=5930 101.0243 12.0 108.0186 75.0 113.026497 13.0 119.031898 26.0 161.045502 31.0 165.039505 31.0 179.059006 145.0 227.055496 54.0 285.059387 142.0 294.024902 21.0 295.077209 21.0 340.003906 44.0 340.041687 67.0 341.090393 282.0 341.107697 999.0 342.109497 113.0 343.033386 177.0 343.078308 22.0 344.018188 134.0 344.087891 89.0 345.010986 45.0 345.106812 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327470 PEPMASS=211.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 18.0197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_A:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327470 SCANS=5931 65.013 20.0 65.997002 19.0 151.0504 19.0 167.143295 16.0 169.061005 30.0 175.042496 999.0 176.044601 51.0 192.962296 13.0 193.053299 12.0 211.133499 123.0 211.169495 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327471 PEPMASS=1414.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1073.6498 Da; putative annotation: N/A; putative formula: C60H91N5O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327471 SCANS=5932 101.023399 22.0 113.023499 20.0 119.033997 20.0 140.010498 11.0 161.043793 16.0 179.054794 81.0 253.215393 182.0 255.231094 228.0 269.24649 98.0 281.245789 28.0 295.261902 79.0 297.277588 70.0 341.10611 999.0 342.066589 11.0 342.109589 291.0 343.110504 33.0 387.111694 158.0 388.115387 53.0 492.304596 11.0 494.322601 14.0 730.535095 89.0 1414.883545 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327472 PEPMASS=815.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 87.0201 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_20_NEG_fotoquimica_escuro_controle2_30min:scan:3989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327472 SCANS=5933 61.992699 27.0 281.250488 999.0 282.256012 325.0 283.243195 39.0 283.257385 39.0 446.296692 61.0 464.302399 148.0 464.322906 73.0 488.312195 152.0 728.540527 46.0 728.565613 307.0 728.584229 31.0 733.576111 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327473 PEPMASS=910.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 432.2433 Da; putative annotation: N/A; putative formula: C25H37O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_27_NEG_fotoquimica_escuro_MB2_30min:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327473 SCANS=5934 78.9571 21.0 140.007401 35.0 161.994293 35.0 196.034607 147.0 214.045395 127.0 236.026199 36.0 242.035706 14.0 242.045593 22.0 281.246185 999.0 478.288391 320.0 478.347992 40.0 500.270813 21.0 501.508209 21.0 506.284088 98.0 506.304993 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327474 PEPMASS=378.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 199.0335 Da; putative annotation: N/A; putative formula: C7H10N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_103:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327474 SCANS=5935 54.666199 181.0 59.014301 999.0 61.598301 201.0 71.0158 295.0 73.026901 333.0 73.031097 503.0 89.022301 561.0 89.028801 347.0 96.963097 183.0 101.020302 209.0 101.026703 285.0 102.029297 286.0 113.0243 301.0 114.027702 336.0 124.9823 189.0 161.047302 254.0 178.269608 440.0 375.33551 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327475 PEPMASS=647.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N,N'-Diacetylcystine (delta mass: 324.0473 Da; putative annotation: N/A; putative formula: C8H13N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4A:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327475 SCANS=5936 84.045303 108.0 116.017303 349.0 128.035095 781.0 128.040497 15.0 128.043198 15.0 162.022903 605.0 162.030106 12.0 193.994995 375.0 323.037811 999.0 323.053101 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327476 PEPMASS=647.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 418.0511 Da; putative annotation: N/A; putative formula: C23H14O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_E1-E12_NEG:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327476 SCANS=5937 50.820499 37.0 53.309101 32.0 54.472301 38.0 60.431999 34.0 62.516399 31.0 65.228897 31.0 65.656601 29.0 74.811401 36.0 78.958504 448.0 96.969002 509.0 104.049202 42.0 111.019798 124.0 127.747398 33.0 129.194504 38.0 136.698105 37.0 138.979996 54.0 144.054398 37.0 150.980194 56.0 173.519699 80.0 173.527496 63.0 192.990906 47.0 205.751495 34.0 211.000397 251.0 241.442398 32.0 280.024109 137.0 288.063385 37.0 323.027313 999.0 324.03241 68.0 355.259094 33.0 360.926392 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327477 PEPMASS=701.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 526.164 Da; putative annotation: N/A; putative formula: C32H22N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327477 SCANS=5938 52.433102 28.0 55.842499 34.0 57.034401 80.0 59.013699 377.0 59.272499 32.0 71.013901 445.0 72.993401 299.0 73.029404 73.0 73.5821 32.0 85.0299 804.0 87.009003 62.0 89.025002 64.0 91.995903 48.0 95.014603 292.0 113.025597 999.0 130.067307 40.0 152.920807 35.0 174.0578 44.0 175.025604 212.0 193.036301 245.0 337.649414 48.0 350.089294 490.0 351.092407 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327478 PEPMASS=514.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of pantothenic acid CollisionEnergy:102040 (delta mass: 296.11 Da; putative annotation: N/A; putative formula: C16H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327478 SCANS=5939 55.583401 14.0 59.013401 18.0 61.987801 22.0 71.013397 89.0 71.049698 76.0 77.903397 13.0 78.237099 14.0 88.0401 746.0 97.457298 15.0 99.045097 59.0 99.437401 16.0 112.5998 15.0 116.071899 32.0 146.082306 469.0 218.103302 999.0 227.801498 17.0 263.103394 17.0 376.039093 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327479 PEPMASS=205.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 45.0204 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327479 SCANS=5940 41.997501 26.0 59.0103 59.0 61.984501 64.0 73.029297 17.0 79.955101 17.0 80.961098 17.0 89.038902 17.0 103.040802 17.0 104.054802 26.0 118.0205 17.0 120.039902 43.0 122.0158 17.0 131.0298 72.0 132.042099 52.0 133.037094 17.0 134.057098 17.0 142.026703 26.0 146.015503 17.0 147.026001 76.0 158.026794 26.0 159.030106 142.0 159.553406 17.0 160.036606 999.0 162.053696 49.0 174.015594 17.0 175.023697 234.0 188.028305 26.0 205.029297 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327480 PEPMASS=250.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 82.0036 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1G:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327480 SCANS=5941 56.0256 16.0 56.955299 17.0 68.6297 16.0 80.916199 74.0 87.632103 18.0 92.050003 23.0 107.037003 45.0 108.045197 86.0 108.048401 19.0 109.411697 19.0 121.053001 82.0 122.060799 460.0 132.444595 18.0 135.031403 20.0 137.552399 18.0 138.055603 168.0 144.710098 17.0 150.048706 21.0 150.055695 849.0 166.050598 230.0 168.066299 999.0 173.462601 53.0 197.260803 19.0 250.144699 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327481 PEPMASS=344.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 123.97 Da; putative annotation: N/A; putative formula: C5HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:7060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327481 SCANS=5942 147.0439 100.0 148.051804 160.0 150.031204 11.0 163.038498 13.0 165.055099 28.0 191.034195 55.0 192.041397 44.0 193.061996 17.0 220.072998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327482 PEPMASS=491.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Leu (delta mass: 246.1253 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtM343L-10132018-1:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327482 SCANS=5943 75.360199 45.0 87.061798 45.0 103.249802 45.0 109.009804 45.0 110.886703 45.0 112.076202 45.0 113.0317 134.0 114.973099 45.0 117.334297 45.0 125.504501 45.0 129.203598 45.0 130.090897 500.0 131.365997 45.0 131.573196 45.0 131.897202 45.0 132.056198 45.0 132.286606 45.0 132.556305 45.0 134.404205 45.0 136.184097 45.0 140.069702 89.0 145.4263 45.0 145.8965 45.0 148.360596 45.0 149.934601 45.0 150.777603 45.0 156.107407 89.0 157.516403 45.0 159.077606 45.0 161.454498 45.0 165.092804 45.0 165.886398 45.0 166.093704 89.0 183.115906 178.0 185.848206 45.0 187.425797 45.0 190.554199 45.0 194.229507 45.0 201.166504 45.0 208.060303 45.0 210.089203 134.0 211.031494 45.0 227.107101 999.0 240.121094 45.0 245.116898 642.0 247.389801 45.0 248.334396 45.0 249.385498 45.0 491.245087 45.0 491.7146 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327483 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 218.0786 Da; putative annotation: N/A; putative formula: C9H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:6412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327483 SCANS=5944 54.093102 53.0 55.017502 63.0 59.012501 999.0 61.844002 47.0 67.017303 91.0 69.032997 54.0 69.260399 416.0 71.012398 789.0 73.028099 170.0 78.165604 53.0 78.957603 582.0 79.955803 74.0 83.012398 98.0 85.028198 143.0 87.007301 131.0 89.023003 374.0 89.9245 68.0 90.932098 57.0 95.012299 65.0 96.780998 120.0 96.958702 329.0 97.028099 109.0 98.732002 47.0 99.007797 71.0 101.023003 516.0 113.023003 195.0 113.059998 50.0 119.033203 164.0 125.023003 166.0 143.033401 66.0 159.701996 44.0 161.044098 65.0 163.002106 85.0 165.017502 118.0 171.1017 109.0 177.018494 66.0 179.033997 269.0 222.557495 46.0 235.080795 204.0 239.572006 48.0 239.598099 53.0 297.207397 71.0 365.234497 49.0 379.288086 94.0 397.127899 712.0 397.196808 513.0 397.243713 172.0 397.303192 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327484 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 388.1364 Da; putative annotation: N/A; putative formula: C17H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E3:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327484 SCANS=5945 55.839199 89.0 59.013199 490.0 71.013298 531.0 78.241402 97.0 78.432098 92.0 88.108002 96.0 89.024002 999.0 92.879204 115.0 94.866402 84.0 99.008797 216.0 101.024399 122.0 113.0242 182.0 120.742996 101.0 125.0243 533.0 126.240997 110.0 131.035706 133.0 149.045898 221.0 168.042603 219.0 177.968506 110.0 222.123093 139.0 233.067505 195.0 293.087494 593.0 395.239197 111.0 461.986206 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327485 PEPMASS=308.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 129.0876 Da; putative annotation: N/A; putative formula: CH7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327485 SCANS=5946 55.0233 159.0 59.0172 999.0 60.016602 38.0 60.027199 127.0 71.015602 261.0 85.024002 91.0 85.033798 121.0 89.023903 340.0 90.0271 171.0 99.080101 375.0 100.085503 492.0 101.0261 33.0 145.086899 513.0 145.102997 79.0 146.0896 868.0 147.084106 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327486 PEPMASS=329.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 156.0477 Da; putative annotation: N/A; putative formula: C5H8N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC6_neg:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327486 SCANS=5947 83.0495 118.0 85.032097 147.0 93.034599 772.0 99.0084 140.0 99.043098 144.0 111.044403 608.0 137.022903 151.0 143.0336 119.0 155.035202 948.0 173.045807 999.0 184.934998 129.0 329.091309 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327487 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 72.0195 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327487 SCANS=5948 59.012402 328.0 60.0159 18.0 72.007599 47.0 72.991501 10.0 78.957603 19.0 88.038902 11.0 95.048302 16.0 103.918602 29.0 116.9272 17.0 124.005699 106.0 147.043304 186.0 154.0103 16.0 163.035599 15.0 164.069794 999.0 165.073303 50.0 176.968796 13.0 192.062302 72.0 193.950699 18.0 194.979797 31.0 209.945404 17.0 218.042007 18.0 236.053406 220.0 236.089401 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327488 PEPMASS=414.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 229.0915 Da; putative annotation: N/A; putative formula: C8H16N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327488 SCANS=5949 71.893501 15.0 82.028397 19.0 91.123199 17.0 96.007896 25.0 109.015701 94.0 126.903801 24.0 128.033997 44.0 130.086105 77.0 140.106796 58.0 141.065796 765.0 166.086197 28.0 167.045303 220.0 174.892105 20.0 184.097107 43.0 185.055893 999.0 195.076996 21.0 210.077194 108.0 228.086502 83.0 239.067093 34.0 256.868408 17.0 267.097504 20.0 283.058289 34.0 338.757904 21.0 378.132599 25.0 396.141815 71.0 414.149414 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327489 PEPMASS=569.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 390.1525 Da; putative annotation: N/A; putative formula: C17H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327489 SCANS=5950 50.875801 128.0 57.033199 210.0 59.012501 999.0 68.392799 143.0 70.770699 306.0 71.012398 772.0 73.028099 225.0 85.028 334.0 89.022903 400.0 97.391899 143.0 101.023201 489.0 109.0644 164.0 113.023003 305.0 131.9646 143.0 133.181198 159.0 151.075104 359.0 179.055298 204.0 237.614197 176.0 246.023895 140.0 313.130493 373.0 357.116913 174.0 389.141388 503.0 454.744507 163.0 539.19873 352.0 551.197083 670.0 569.20813 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327490 PEPMASS=989.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 506.2621 Da; putative annotation: N/A; putative formula: C28H43O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22MINUS_NEG:scan:5344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327490 SCANS=5951 53.697102 42.0 78.959099 21.0 152.995804 168.0 171.0065 10.0 227.032394 55.0 245.042999 14.0 255.233002 999.0 483.272491 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327491 PEPMASS=599.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4',4-dimethoxychalcone, (E)- (delta mass: 300.0996 Da; putative annotation: N/A; putative formula: C17H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327491 SCANS=5952 97.029503 21.0 119.050301 58.0 121.029503 14.0 122.000999 19.0 136.016602 10.0 149.995895 12.0 163.003799 17.0 165.019302 271.0 177.019302 15.0 178.027206 96.0 191.035004 47.0 201.055801 16.0 202.078796 18.0 210.016998 32.0 241.050705 68.0 255.066406 31.0 256.074097 39.0 266.058502 15.0 267.066406 13.0 268.037994 15.0 269.045593 75.0 281.082001 15.0 283.061188 160.0 284.069092 149.0 299.092285 999.0 299.109192 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327492 PEPMASS=595.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 254.08 Da; putative annotation: Arbutin; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327492 SCANS=5953 56.327 84.0 59.012901 398.0 63.9408 89.0 64.566299 89.0 68.2808 89.0 71.013 491.0 79.319397 78.0 85.028297 96.0 87.007698 101.0 89.023499 376.0 101.0233 475.0 105.254204 95.0 110.729401 83.0 113.023201 356.0 119.033798 277.0 125.022903 118.0 128.034302 341.0 131.033707 142.0 143.033997 113.0 161.044693 635.0 203.053802 97.0 221.066101 419.0 221.547806 152.0 225.087708 999.0 242.328201 87.0 245.066299 327.0 253.080902 112.0 263.077515 373.0 271.082397 252.0 323.098785 360.0 430.663208 101.0 433.131897 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327493 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0368 Da; putative annotation: L-Gulonolactone CollisionEnergy:102040; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327493 SCANS=5954 59.0131 294.0 62.588001 27.0 62.818699 27.0 71.013298 457.0 72.992599 32.0 85.028999 68.0 85.8228 29.0 87.0084 510.0 89.024101 999.0 90.938904 28.0 95.013901 32.0 96.976402 32.0 97.029404 36.0 100.070801 26.0 101.024498 142.0 111.008698 122.0 113.024399 335.0 119.034897 105.0 129.018997 159.0 131.0345 74.0 141.019104 82.0 141.575806 28.0 143.034698 95.0 159.029907 106.0 161.045105 162.0 179.055801 680.0 183.011703 41.0 257.046112 64.0 339.199707 772.0 339.326385 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327494 PEPMASS=207.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 72.0601 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327494 SCANS=5955 59.013302 19.0 71.012299 21.0 71.012901 42.0 71.013496 61.0 71.014 54.0 71.014603 31.0 72.991699 27.0 72.992203 58.0 72.992798 91.0 72.993401 90.0 72.994003 55.0 72.994598 22.0 75.004501 25.0 75.005798 18.0 75.0065 44.0 75.007103 143.0 75.007698 305.0 75.008301 479.0 75.008904 498.0 75.009499 325.0 75.010201 158.0 75.010803 38.0 80.964798 17.0 80.9655 18.0 89.0233 35.0 89.024101 60.0 89.024803 70.0 89.025703 49.0 89.026398 27.0 101.022903 19.0 101.023804 29.0 101.024803 49.0 101.025803 27.0 125.023201 25.0 125.024597 32.0 125.025902 29.0 125.027199 18.0 127.029099 20.0 127.030502 19.0 135.024002 27.0 135.025497 118.0 135.026993 401.0 135.028397 726.0 135.029907 999.0 135.031403 828.0 135.032898 497.0 135.034393 190.0 135.035904 58.0 135.037399 26.0 135.038895 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327495 PEPMASS=273.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327495 SCANS=5956 56.175999 25.0 58.193401 23.0 61.219101 27.0 67.836403 29.0 92.0504 257.0 92.996002 34.0 100.040497 159.0 116.0504 221.0 126.977501 25.0 142.066498 79.0 183.092499 120.0 185.1082 336.0 195.102905 60.0 199.589798 29.0 211.133606 31.0 229.098206 999.0 273.042999 60.0 273.089386 182.0 273.131287 121.0 273.170898 119.0 273.195587 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327496 PEPMASS=300.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 115.0231 Da; putative annotation: N/A; putative formula: HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327496 SCANS=5957 51.700802 12.0 55.1437 13.0 63.445301 17.0 69.992699 16.0 70.0298 15.0 71.013603 69.0 88.040298 41.0 99.346901 14.0 110.024696 55.0 115.003601 293.0 118.088997 15.0 121.410103 13.0 121.566299 15.0 122.024803 25.0 123.019997 26.0 124.040398 45.0 125.035202 22.0 127.051102 153.0 132.030197 137.0 139.051605 111.0 141.066895 48.0 145.061707 24.0 150.019608 47.0 154.014603 509.0 166.061996 175.0 167.034393 18.0 167.046097 999.0 184.072601 816.0 185.056702 537.0 196.818802 15.0 198.992096 25.0 256.093811 91.0 257.078094 116.0 280.60849 16.0 282.074005 50.0 300.041992 56.0 300.083588 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327497 PEPMASS=389.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 214.0634 Da; putative annotation: N/A; putative formula: C6H10N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327497 SCANS=5958 57.034199 20.0 59.013699 117.0 71.013802 101.0 72.992996 39.0 73.029099 12.0 75.0047 11.0 75.008698 101.0 85.024597 19.0 85.029404 271.0 87.0084 29.0 89.024101 35.0 95.013901 100.0 99.008698 91.0 103.0037 89.0 113.024498 999.0 113.031197 12.0 115.003601 38.0 117.019302 57.0 129.019699 60.0 131.0345 11.0 133.014603 13.0 157.014099 31.0 175.024796 238.0 193.0354 146.0 213.055801 979.0 213.149704 586.0 321.19339 17.0 327.183105 17.0 371.168396 11.0 389.091003 20.0 389.181702 417.0 389.256592 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327498 PEPMASS=394.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 182.0559 Da; putative annotation: N/A; putative formula: C13H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327498 SCANS=5959 55.168598 10.0 74.159698 11.0 76.403603 11.0 79.957397 30.0 80.965103 35.0 113.024399 26.0 211.985794 15.0 212.002304 999.0 212.044693 13.0 217.047897 22.0 218.051102 35.0 236.241302 13.0 241.294495 11.0 244.355499 12.0 276.507507 11.0 394.083313 82.0 394.153412 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327499 PEPMASS=637.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.3416 Da; putative annotation: N/A; putative formula: C30H42N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327499 SCANS=5960 59.0126 320.0 68.160698 145.0 68.994301 45.0 71.012604 359.0 73.303101 30.0 87.0075 61.0 89.023201 732.0 96.999496 36.0 100.539703 38.0 101.0233 319.0 107.033798 36.0 112.984398 179.0 113.023499 273.0 115.5606 31.0 119.033699 391.0 131.033997 52.0 143.033905 106.0 149.044296 43.0 153.416199 33.0 161.044998 171.0 179.055496 999.0 192.742401 34.0 281.671906 32.0 434.272491 42.0 445.613007 37.0 591.396973 191.0 591.824524 34.0 637.397583 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327500 PEPMASS=943.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 780.3936 Da; putative annotation: N/A; putative formula: C54H56N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327500 SCANS=5961 71.012497 165.0 72.991699 23.0 73.028099 46.0 85.028198 60.0 87.007401 14.0 89.023102 376.0 99.0075 30.0 101.023201 222.0 103.038696 222.0 113.023201 126.0 119.033798 172.0 127.038902 24.0 131.033905 16.0 143.033798 39.0 145.049301 52.0 149.044907 14.0 161.044403 95.0 163.060196 999.0 179.055298 366.0 247.082199 572.0 307.067902 15.0 307.103912 312.0 427.145691 40.0 487.167114 207.0 897.449524 68.0 943.446472 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327501 PEPMASS=1396.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 699.2337 Da; putative annotation: N/A; putative formula: C40H37N5O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_2993:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327501 SCANS=5962 117.034302 28.0 118.041397 21.0 119.0513 349.0 120.055901 32.0 121.029602 37.0 123.044899 13.0 133.0672 13.0 145.029907 389.0 146.035095 16.0 162.032303 64.0 163.040802 999.0 164.041306 48.0 165.053406 11.0 177.055099 39.0 178.034103 13.0 179.037506 10.0 193.057205 13.0 207.070801 10.0 209.078003 13.0 551.191284 22.0 552.198303 15.0 697.233521 407.0 698.234985 105.0 699.233521 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327502 PEPMASS=246.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 73.9325 Da; putative annotation: N/A; putative formula: CH-2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1E:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327502 SCANS=5963 54.3745 51.0 56.141602 61.0 58.0737 51.0 70.418602 47.0 73.028999 123.0 83.049896 80.0 93.034401 547.0 99.008102 111.0 111.044899 300.0 128.000504 59.0 132.961105 63.0 137.023895 153.0 143.034195 65.0 155.034195 175.0 173.045303 999.0 173.4608 124.0 178.232803 56.0 182.627701 53.0 196.748795 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327503 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 152.1261 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:11068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327503 SCANS=5964 50.202702 62.0 55.050999 59.0 59.012901 152.0 59.553101 67.0 60.488701 68.0 61.9874 80.0 62.358501 70.0 64.601898 64.0 68.036102 77.0 71.013199 169.0 75.425903 64.0 76.292198 61.0 78.958504 156.0 79.792503 71.0 83.049698 476.0 85.012398 71.0 89.024002 133.0 90.076599 69.0 93.034103 111.0 94.135902 73.0 96.969398 75.0 97.968399 66.0 101.0242 176.0 101.7826 65.0 102.416702 72.0 104.583702 69.0 109.029404 122.0 111.306396 66.0 112.985603 123.0 121.029404 523.0 123.009003 87.0 140.408493 74.0 144.145004 69.0 151.003799 190.0 174.955795 195.0 189.092194 256.0 190.928802 198.0 193.918503 89.0 196.673996 74.0 205.086899 711.0 206.090698 173.0 230.274094 83.0 243.489304 89.0 249.591293 75.0 301.033905 126.0 311.128998 999.0 312.133209 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327504 PEPMASS=590.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run365:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327504 SCANS=5965 83.050201 62.0 109.029701 31.0 111.045303 59.0 112.985703 160.0 121.029602 406.0 123.045303 61.0 137.024506 117.0 147.897705 10.0 147.906998 10.0 147.915802 24.0 147.923904 15.0 147.934494 18.0 147.943207 12.0 155.035095 114.0 173.045303 16.0 173.498398 11.0 202.044006 20.0 202.078796 302.0 202.095993 14.0 202.101105 31.0 405.118896 63.0 527.155823 999.0 573.160278 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327505 PEPMASS=241.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 72.0788 Da; putative annotation: N/A; putative formula: C2H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:11452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327505 SCANS=5966 141.070297 19.0 169.065201 999.0 170.068695 49.0 213.055298 59.0 213.149796 32.0 241.0495 74.0 241.119797 10.0 241.144699 65.0 241.182495 27.0 241.215698 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327506 PEPMASS=694.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.008 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC116:scan:5979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327506 SCANS=5967 72.068298 12.0 72.072601 41.0 91.904503 41.0 237.222 119.0 263.237305 66.0 266.249298 21.0 349.348114 99.0 366.373901 80.0 367.355591 46.0 392.390198 367.0 393.395905 34.0 408.386993 46.0 600.610229 30.0 616.604614 27.0 618.618774 48.0 648.630615 999.0 649.633484 186.0 694.636292 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327507 PEPMASS=435.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 223.0875 Da; putative annotation: N/A; putative formula: C10H14N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327507 SCANS=5968 79.956902 128.0 80.964699 129.0 132.045502 51.0 146.9384 20.0 212.002304 999.0 213.005707 65.0 222.080597 506.0 223.083801 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327508 PEPMASS=383.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 208.0726 Da; putative annotation: N/A; putative formula: C5H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327508 SCANS=5969 54.658298 31.0 55.521801 25.0 56.037102 27.0 57.033798 58.0 59.010601 30.0 59.012901 251.0 71.013298 138.0 72.992699 47.0 75.008301 140.0 79.957001 37.0 85.029099 559.0 85.033699 31.0 87.008598 44.0 95.013802 160.0 96.9599 138.0 98.9562 41.0 99.008904 159.0 102.439499 38.0 103.003502 48.0 108.907501 32.0 111.427696 29.0 113.024498 833.0 117.019402 31.0 128.139496 39.0 129.019608 58.0 130.363297 30.0 153.019699 121.0 163.076706 321.0 175.026199 146.0 182.802002 32.0 193.050903 46.0 207.066193 999.0 250.490494 33.0 321.905487 40.0 383.098206 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327509 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 160.1105 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_N:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327509 SCANS=5970 57.033901 29.0 59.013199 135.0 71.013298 85.0 72.992599 38.0 73.0289 20.0 75.008202 58.0 79.957001 52.0 80.964699 13.0 85.029198 373.0 87.0084 26.0 89.024101 34.0 90.985703 35.0 95.013702 133.0 96.959801 14.0 99.008598 101.0 101.024101 13.0 103.003601 54.0 111.081497 18.0 113.024498 737.0 113.097397 50.0 114.027901 19.0 115.003799 24.0 117.019402 41.0 124.0075 60.0 127.0765 15.0 129.019394 33.0 129.074295 11.0 143.046295 52.0 157.014694 15.0 159.102798 999.0 160.040604 18.0 160.106201 44.0 162.022995 12.0 163.079498 11.0 173.081802 38.0 175.024994 114.0 191.074997 24.0 193.035507 64.0 207.069702 59.0 255.160706 15.0 257.187103 12.0 299.197388 11.0 334.133301 98.0 335.139709 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327510 PEPMASS=403.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1775 Da; putative annotation: N/A; putative formula: C14H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:4156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327510 SCANS=5971 59.013901 677.0 67.265503 38.0 68.782402 49.0 71.013802 307.0 89.024399 489.0 90.071999 53.0 99.833199 42.0 101.024696 331.0 113.024498 155.0 113.033897 46.0 119.035599 214.0 169.668198 45.0 171.103104 78.0 171.120804 45.0 223.170502 409.0 227.046204 43.0 241.180496 157.0 283.890503 40.0 287.090088 48.0 300.818695 93.0 329.155487 55.0 403.230896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327511 PEPMASS=1081.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arillatose B (delta mass: 564.1524 Da; putative annotation: N/A; putative formula: C34H29O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8317:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327511 SCANS=5972 117.034203 11.0 134.035904 150.0 149.059601 24.0 160.014893 102.0 175.039505 567.0 176.044098 21.0 178.025803 19.0 179.055893 18.0 191.066895 17.0 193.049606 488.0 194.055893 17.0 207.069901 16.0 235.060196 131.0 236.065796 14.0 265.071289 52.0 295.082886 71.0 337.090698 28.0 355.098785 22.0 517.156616 999.0 518.157898 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327512 PEPMASS=1103.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380895-01_C27H36O12_1-Cyclohexene-1-carboxylic acid, 4-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2,6,6-trimethyl- (delta mass: 552.2131 Da; putative annotation: N/A; putative formula: C31H32N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327512 SCANS=5973 113.024696 23.0 147.044296 21.0 149.025696 46.0 150.030396 16.0 163.040405 13.0 164.048096 147.0 165.092407 221.0 175.000305 16.0 176.010406 15.0 179.072495 43.0 190.026794 166.0 191.035095 69.0 203.0672 13.0 205.050598 381.0 206.056793 74.0 207.028397 14.0 207.062103 11.0 208.037704 29.0 209.045898 27.0 221.081406 130.0 222.053299 17.0 223.061203 475.0 224.062607 10.0 235.0242 12.0 237.076599 89.0 247.061493 15.0 250.048401 68.0 251.055405 18.0 259.021606 11.0 265.071411 694.0 266.079498 48.0 295.081512 208.0 296.082611 10.0 311.076996 29.0 325.090912 336.0 326.095215 11.0 341.103912 11.0 385.113708 206.0 386.109802 16.0 551.214478 999.0 552.216492 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327513 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 30.0985 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D9:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327513 SCANS=5974 57.034 195.0 59.013199 894.0 60.445202 69.0 71.013298 887.0 71.049698 85.0 72.992599 120.0 73.0289 378.0 83.013199 96.0 83.050003 111.0 85.029503 433.0 87.044998 185.0 89.024002 304.0 95.298897 65.0 99.008202 108.0 101.0243 999.0 101.060799 78.0 109.065697 101.0 113.024498 498.0 115.0401 85.0 119.035004 131.0 125.060501 136.0 125.096901 86.0 127.040001 114.0 131.517502 70.0 139.076202 72.0 141.092407 181.0 151.039902 130.0 159.029999 162.0 161.0457 469.0 169.085602 105.0 171.103104 113.0 173.084198 70.0 181.087204 74.0 187.097504 171.0 209.156403 81.0 222.002106 99.0 225.115402 84.0 281.176697 106.0 309.208313 119.0 323.097107 82.0 326.080902 100.0 327.124298 113.0 327.217285 82.0 329.199585 125.0 341.10321 259.0 353.198486 76.0 356.127594 106.0 371.15799 122.0 371.206696 999.0 371.248108 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327514 PEPMASS=385.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 204.0365 Da; putative annotation: N/A; putative formula: C18H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327514 SCANS=5975 59.013901 61.0 59.222698 11.0 69.937302 12.0 71.014 138.0 72.0093 62.0 73.029602 15.0 74.024902 156.0 74.087601 11.0 83.013901 12.0 85.029503 25.0 89.024498 59.0 101.024597 86.0 116.050598 581.0 116.057503 12.0 125.342201 14.0 127.050697 26.0 130.066101 23.0 135.020996 12.0 142.066299 124.0 152.136795 13.0 152.556595 11.0 159.092606 40.0 163.061096 25.0 164.551605 11.0 168.904205 12.0 181.047195 19.0 181.066193 782.0 181.0849 25.0 186.046906 12.0 196.109299 11.0 203.070099 999.0 209.867599 12.0 214.353806 13.0 217.532501 24.0 304.825989 26.0 351.571198 13.0 355.113007 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327515 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097002_n:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327515 SCANS=5976 50.9132 38.0 59.012501 110.0 78.957497 72.0 96.297997 43.0 96.968201 485.0 110.18 56.0 123.007004 64.0 125.059303 90.0 137.0224 128.0 138.031097 60.0 153.055099 93.0 153.460602 51.0 166.997299 81.0 181.013397 67.0 182.020905 630.0 196.036804 58.0 197.0448 999.0 202.453201 48.0 269.067413 85.0 269.105408 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327516 PEPMASS=687.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.5043 Da; putative annotation: N/A; putative formula: C37H67O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327516 SCANS=5977 71.011902 15.0 73.028603 19.0 89.023201 34.0 97.028099 31.0 101.023499 122.0 113.018997 12.0 115.036003 11.0 143.032196 69.0 161.044495 999.0 163.046402 24.0 179.056793 426.0 263.074493 88.0 281.083893 12.0 341.109497 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327517 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 224.0526 Da; putative annotation: N/A; putative formula: C12H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327517 SCANS=5978 50.409302 148.0 53.355202 152.0 54.981499 149.0 59.013199 240.0 59.4473 162.0 62.1619 148.0 62.529999 147.0 63.167801 155.0 66.517502 195.0 69.342499 180.0 71.013298 281.0 74.141602 176.0 75.416702 229.0 83.049797 527.0 86.191299 201.0 90.68 205.0 99.630898 167.0 121.029404 391.0 130.161804 173.0 143.069702 187.0 151.917206 203.0 161.060898 214.0 169.014404 371.0 189.091705 400.0 193.397995 176.0 205.086502 999.0 280.264587 221.0 300.999512 248.0 311.128601 232.0 327.123413 443.0 359.612 242.0 361.179199 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327518 PEPMASS=419.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1565874 CollisionEnergy:102040 (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327518 SCANS=5979 59.012501 33.0 65.001701 18.0 71.012299 20.0 72.991699 12.0 83.012398 14.0 89.022903 17.0 93.033203 23.0 101.022797 16.0 107.012398 66.0 109.028198 29.0 123.043503 11.0 125.022903 33.0 135.0439 618.0 137.0233 47.0 151.002502 999.0 161.023407 27.0 175.002701 25.0 177.018295 12.0 179.033997 14.0 193.013199 12.0 211.0392 16.0 239.035202 54.0 241.050003 16.0 243.065704 32.0 243.123901 10.0 287.056 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327519 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:4019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327519 SCANS=5980 51.290199 11.0 51.291401 11.0 73.029602 303.0 79.957497 37.0 80.965103 19.0 108.0457 56.0 120.0457 710.0 134.061096 17.0 147.032898 112.0 150.056503 22.0 160.040802 21.0 161.048798 12.0 162.056503 999.0 162.165497 11.0 166.051407 13.0 194.045898 16.0 194.061401 12.0 194.082596 207.0 194.0923 12.0 206.045807 10.0 214.934998 52.0 238.072495 262.0 238.106995 17.0 238.117493 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327520 PEPMASS=965.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 246.0117 Da; putative annotation: N/A; putative formula: C9H11O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327520 SCANS=5981 55.869301 32.0 59.014 66.0 66.139397 33.0 78.959602 45.0 94.1828 34.0 96.207802 32.0 96.388496 38.0 102.045799 31.0 118.4888 32.0 121.498299 32.0 127.001602 36.0 129.530396 34.0 137.024399 31.0 141.017197 149.0 141.082504 33.0 151.501099 31.0 152.996399 102.0 171.006699 43.0 174.978195 47.0 189.110504 31.0 215.272903 33.0 253.218002 999.0 255.233795 424.0 256.982391 50.0 330.579498 34.0 338.985107 108.0 342.125702 33.0 345.965515 33.0 391.228699 41.0 436.895294 34.0 516.822388 35.0 639.573486 37.0 719.48822 921.0 719.567688 46.0 801.492615 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327521 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 342.2875 Da; putative annotation: N/A; putative formula: C21H43O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327521 SCANS=5982 92.026497 32.0 93.0345 71.0 95.013702 27.0 102.055901 12.0 108.0214 26.0 117.207001 11.0 136.016693 58.0 137.024597 54.0 161.378799 11.0 193.086899 999.0 193.105103 17.0 384.229797 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327522 PEPMASS=481.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 269.0716 Da; putative annotation: N/A; putative formula: C14H12N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327522 SCANS=5983 55.446098 13.0 55.571499 17.0 58.482601 12.0 77.645302 17.0 79.956902 113.0 80.9646 138.0 96.525299 18.0 113.024696 29.0 125.230003 15.0 132.0457 66.0 159.640701 18.0 160.040497 25.0 162.056107 65.0 212.002396 999.0 222.165695 17.0 231.970901 22.0 239.998001 24.0 242.013504 94.0 243.7686 17.0 319.298798 21.0 367.03479 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327523 PEPMASS=810.683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.6274 Da; putative annotation: N/A; putative formula: C42H81NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327523 SCANS=5984 59.012699 357.0 71.012703 254.0 73.028297 13.0 83.012703 10.0 85.028397 15.0 87.007797 28.0 89.023399 576.0 95.012901 14.0 101.023499 414.0 113.023697 203.0 119.034302 256.0 131.0345 48.0 143.034607 112.0 149.045197 32.0 161.045303 158.0 163.043198 18.0 179.055893 246.0 367.3573 40.0 419.256195 16.0 648.63092 158.0 723.498596 34.0 810.684814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327524 PEPMASS=810.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.4729 Da; putative annotation: N/A; putative formula: C41H57N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327524 SCANS=5985 59.012501 421.0 70.9077 35.0 71.012497 288.0 73.028198 15.0 83.012497 12.0 85.028297 17.0 87.0075 40.0 89.023201 686.0 95.012703 14.0 101.0233 457.0 113.023399 236.0 119.033997 319.0 125.023499 11.0 131.033997 50.0 143.034195 124.0 149.044601 39.0 161.0448 185.0 179.055405 283.0 333.278198 12.0 361.308685 24.0 362.3125 22.0 363.318207 18.0 367.356415 50.0 419.255707 33.0 648.628906 201.0 723.498413 55.0 810.682678 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327525 PEPMASS=612.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cis-4,7,10,13,16,19-Docosahexaenoic acid (delta mass: 285.0985 Da; putative annotation: N/A; putative formula: C10H16N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327525 SCANS=5986 59.012699 48.0 78.958 32.0 107.086098 19.0 121.101601 20.0 152.994995 40.0 168.043106 36.0 177.164597 28.0 191.180695 17.0 224.069305 104.0 229.196503 108.0 242.0802 146.0 249.185806 21.0 283.242706 578.0 327.232513 999.0 552.313721 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327526 PEPMASS=495.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 328.1521 Da; putative annotation: N/A; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327526 SCANS=5987 57.033199 19.0 59.012501 19.0 65.001801 24.0 81.033203 132.0 83.012497 70.0 95.048798 17.0 107.012398 13.0 123.043602 363.0 125.022903 62.0 139.038498 14.0 151.002197 18.0 165.054398 13.0 167.033707 999.0 209.044998 11.0 495.186188 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327527 PEPMASS=820.621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 627.5852 Da; putative annotation: N/A; putative formula: C44H73N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327527 SCANS=5988 59.013699 118.0 71.013901 305.0 72.993301 244.0 73.029701 38.0 75.008904 228.0 83.013901 24.0 85.029701 275.0 87.008904 80.0 89.024597 79.0 95.013901 65.0 99.008904 180.0 101.024498 61.0 103.0037 120.0 113.024498 747.0 115.0037 60.0 117.019501 45.0 129.019302 40.0 131.034897 78.0 133.014099 30.0 157.014404 56.0 175.024796 195.0 193.0354 456.0 235.046097 47.0 289.056885 68.0 333.046295 28.0 351.057098 999.0 469.332397 28.0 645.365173 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327528 PEPMASS=707.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ala (delta mass: 504.1685 Da; putative annotation: N/A; putative formula: C31H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_28:scan:5512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327528 SCANS=5989 88.0392 160.0 113.0345 88.0 124.039101 14.0 141.065704 12.0 168.029205 255.0 185.007904 11.0 185.055695 999.0 186.059006 33.0 203.020096 46.0 203.066498 372.0 204.069702 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327529 PEPMASS=805.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 478.1846 Da; putative annotation: N/A; putative formula: C17H30N6O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327529 SCANS=5990 51.3867 65.0 52.020699 78.0 52.207901 66.0 54.061699 68.0 59.181702 71.0 59.494202 71.0 63.309601 69.0 63.3936 72.0 63.9389 67.0 69.273598 72.0 73.106598 79.0 74.949501 87.0 83.049896 214.0 83.835602 90.0 89.036697 81.0 91.913498 206.0 112.490799 78.0 121.029503 206.0 122.514801 85.0 139.005997 109.0 161.322693 96.0 173.408798 97.0 186.077606 101.0 186.712799 87.0 198.932999 88.0 204.918396 83.0 205.087204 402.0 269.44339 90.0 297.692688 104.0 299.821198 85.0 327.123596 999.0 328.126801 201.0 340.602692 91.0 378.978088 91.0 385.934906 101.0 395.040009 83.0 403.546997 90.0 430.445709 96.0 554.49292 100.0 559.275024 108.0 798.628723 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327530 PEPMASS=918.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercitrin (delta mass: 471.0847 Da; putative annotation: N/A; putative formula: C30H18NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:9485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327530 SCANS=5991 50.979801 43.0 55.809898 41.0 57.008301 37.0 58.524601 51.0 62.062599 42.0 66.138802 40.0 69.769402 44.0 86.191002 45.0 93.894699 44.0 98.168701 48.0 98.596703 42.0 118.607399 46.0 121.781601 41.0 129.128998 40.0 151.003601 115.0 178.998398 101.0 245.3936 49.0 247.527603 53.0 265.462402 55.0 286.225586 53.0 296.696411 54.0 300.027496 970.0 301.034607 999.0 302.038513 226.0 323.01709 59.0 447.093109 668.0 448.096893 267.0 449.097992 108.0 482.296814 52.0 570.006775 59.0 633.445618 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327531 PEPMASS=689.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 348.1364 Da; putative annotation: N/A; putative formula: C15H28N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327531 SCANS=5992 51.330002 12.0 55.2267 13.0 59.013199 61.0 61.019798 42.0 71.013397 90.0 74.023499 77.0 77.894997 13.0 87.008102 13.0 89.0242 218.0 92.034103 162.0 92.038399 13.0 94.007698 16.0 94.694298 16.0 95.667099 16.0 101.024399 68.0 105.038101 46.0 113.024597 42.0 113.233803 13.0 118.041 37.0 119.034897 88.0 123.048302 56.0 129.414307 17.0 152.866196 18.0 161.045303 29.0 174.526001 13.0 179.056396 84.0 185.076202 77.0 220.766205 19.0 223.917801 18.0 236.245804 16.0 259.308411 17.0 333.099487 23.0 341.108795 999.0 347.128998 947.0 468.204803 20.0 575.872681 17.0 689.245422 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327532 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0477 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327532 SCANS=5993 57.033901 10.0 59.0116 11.0 59.013199 335.0 71.011299 13.0 71.013298 319.0 72.992599 15.0 73.0289 46.0 75.006203 11.0 75.008301 168.0 78.958603 13.0 83.013496 12.0 85.029099 65.0 87.0084 34.0 88.987701 24.0 89.024101 776.0 90.027397 26.0 95.013496 12.0 97.029198 16.0 99.008499 33.0 101.0243 397.0 102.027496 14.0 105.019203 286.0 110.985199 71.0 113.024399 199.0 119.034897 175.0 125.024498 14.0 129.019196 77.0 131.034897 230.0 132.0383 20.0 135.029999 16.0 143.034897 39.0 147.029907 31.0 149.045502 304.0 150.048599 12.0 151.061096 118.0 161.045395 76.0 165.040405 999.0 166.043594 64.0 179.056 238.0 180.059296 12.0 185.021896 264.0 191.056 266.0 192.059494 18.0 221.065903 11.0 313.114014 318.0 357.103485 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327533 PEPMASS=499.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 290.0555 Da; putative annotation: N/A; putative formula: C11H15O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327533 SCANS=5994 71.012604 40.0 72.991898 10.0 83.012703 17.0 84.007896 20.0 84.0205 25.0 85.028297 632.0 86.0317 28.0 87.007599 10.0 89.0233 25.0 99.0075 10.0 99.924797 14.0 101.0233 41.0 103.002502 20.0 103.038902 24.0 103.9189 15.0 111.007698 27.0 112.984398 16.0 113.0233 18.0 127.000397 24.0 129.018295 88.0 133.013199 48.0 145.086105 13.0 147.029007 81.0 161.044907 23.0 173.008606 10.0 175.039597 14.0 187.076004 15.0 191.019104 315.0 192.022598 20.0 193.050293 22.0 205.034393 15.0 209.029907 999.0 210.033295 71.0 231.102203 29.0 243.968704 15.0 253.050507 38.0 263.128296 17.0 269.045685 86.0 270.049988 18.0 275.09201 11.0 307.176086 38.0 365.179688 13.0 386.043701 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327534 PEPMASS=773.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""adenosine 3',5'-bisphosphate CollisionEnergy:102040"" (delta mass: 347.0598 Da; putative annotation: N/A; putative formula: C11H13N3O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:ADP_phosphate_mix_neg-447:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327534 SCANS=5995 54.447399 15.0 59.783199 13.0 61.123402 14.0 65.888702 13.0 66.981201 13.0 68.326401 13.0 78.957397 191.0 103.289803 14.0 107.0159 13.0 134.0457 541.0 148.253998 16.0 158.924103 402.0 174.773499 14.0 189.4104 13.0 192.991699 15.0 268.399292 16.0 272.955688 30.0 284.817596 14.0 328.044495 441.0 354.160706 15.0 408.01059 171.0 425.963196 33.0 426.021301 999.0 447.768402 15.0 753.320618 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327535 PEPMASS=727.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate CollisionEnergy:102040 (delta mass: 324.0342 Da; putative annotation: N/A; putative formula: C11H8N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327535 SCANS=5996 78.957497 205.0 96.968102 32.0 111.0186 532.0 158.924194 523.0 176.934799 16.0 192.989899 27.0 272.956787 99.0 290.967194 82.0 305.017395 243.0 323.02771 23.0 362.050598 13.0 364.054688 15.0 384.983887 234.0 402.010895 15.0 402.994598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327536 PEPMASS=509.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 316.24 Da; putative annotation: N/A; putative formula: C21H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:3736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327536 SCANS=5997 54.2491 14.0 56.503799 14.0 56.587399 55.0 56.937302 15.0 59.0126 165.0 67.249603 100.0 71.012497 171.0 72.991798 245.0 73.028 40.0 75.007301 63.0 82.9804 13.0 85.028297 132.0 89.022903 64.0 95.012398 17.0 96.910896 24.0 96.916 23.0 99.006798 15.0 101.023201 74.0 103.002197 91.0 112.258202 18.0 113.023102 244.0 129.018295 26.0 131.033997 34.0 163.023804 24.0 175.024094 25.0 183.941299 18.0 193.034897 265.0 247.568802 16.0 327.050812 17.0 345.981293 17.0 460.992706 16.0 491.035492 25.0 509.275085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327537 PEPMASS=466.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 237.5342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:3170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327537 SCANS=5998 62.966099 78.0 78.959999 910.0 82.029503 67.0 96.970398 291.0 110.035896 207.0 111.019699 221.0 111.030502 26.0 127.050301 56.0 128.030807 56.0 138.985794 87.0 158.926605 388.0 174.979706 326.0 176.937698 131.0 192.992905 342.0 211.002594 999.0 305.018097 172.0 322.047485 354.0 323.028687 199.0 323.035889 89.0 368.193298 95.0 384.981689 145.0 402.997498 198.0 410.533905 225.0 466.546204 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327538 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 34.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:8258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327538 SCANS=5999 57.033901 58.0 59.013199 14.0 71.013397 13.0 89.0242 19.0 91.914497 13.0 101.0243 40.0 109.029602 94.0 113.024399 15.0 121.029503 205.0 125.097198 55.0 155.107803 45.0 165.055603 999.0 171.102707 12.0 174.9561 54.0 179.071304 361.0 187.097504 158.0 188.100998 17.0 199.0979 15.0 201.113098 17.0 205.086899 37.0 211.097504 35.0 212.1017 10.0 213.113098 13.0 217.108002 101.0 223.097397 56.0 229.108093 20.0 235.097305 13.0 259.117615 17.0 289.128906 19.0 327.123901 13.0 345.134186 875.0 379.160706 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327539 PEPMASS=540.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 36.9801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327539 SCANS=6000 71.013 236.0 73.028999 38.0 85.029503 37.0 87.008003 76.0 89.023499 521.0 95.012604 42.0 101.023499 298.0 113.023399 163.0 119.033997 123.0 143.033707 105.0 161.044296 151.0 173.516006 84.0 173.529495 86.0 173.542892 715.0 173.555893 94.0 173.569702 74.0 179.0392 41.0 179.054901 716.0 221.065399 368.0 323.097504 80.0 341.1073 108.0 379.082214 190.0 475.927307 37.0 503.161011 999.0 504.166901 60.0 505.166199 191.0 526.918823 46.0 533.886475 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327540 PEPMASS=1233.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Crassifolioside (delta mass: 464.0973 Da; putative annotation: N/A; putative formula: C14H22N6O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327540 SCANS=6001 113.024101 25.0 133.029205 67.0 135.0448 39.0 153.055298 12.0 161.0242 573.0 162.027603 19.0 173.535797 32.0 179.034897 14.0 300.02771 24.0 301.035095 12.0 315.108307 29.0 461.166687 81.0 462.171906 10.0 463.088898 26.0 607.224182 224.0 608.226379 31.0 769.255188 999.0 770.259094 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327541 PEPMASS=503.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0171 Da; putative annotation: N/A; putative formula: C6H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327541 SCANS=6002 57.118698 61.0 59.0135 170.0 71.013603 177.0 73.029297 186.0 73.449203 69.0 86.0242 88.0 88.823402 87.0 89.0243 371.0 90.641701 73.0 95.013199 73.0 97.029404 189.0 99.008598 268.0 101.0242 345.0 109.346298 80.0 113.024399 663.0 119.035202 158.0 123.619904 78.0 143.034393 166.0 144.459106 75.0 159.597397 74.0 160.061493 269.0 161.009003 999.0 161.045303 696.0 161.064697 108.0 179.056107 369.0 186.071899 81.0 193.169006 76.0 221.067001 120.0 311.235199 79.0 503.167114 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327542 PEPMASS=690.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 478.1432 Da; putative annotation: N/A; putative formula: C24H26N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327542 SCANS=6003 79.957199 33.0 80.964996 35.0 211.980499 12.0 211.986099 13.0 212.002304 999.0 239.643204 11.0 314.108612 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327543 PEPMASS=544.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 365.2584 Da; putative annotation: N/A; putative formula: C22H31N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327543 SCANS=6004 59.013 999.0 71.0131 510.0 89.023697 669.0 94.631599 168.0 101.023499 458.0 113.023804 296.0 119.034401 445.0 119.996803 186.0 133.412003 203.0 143.188797 209.0 265.859314 204.0 295.09259 219.0 309.307709 198.0 320.260315 751.0 325.259399 178.0 343.570587 202.0 362.238007 195.0 364.250214 693.0 372.263214 193.0 394.285492 188.0 437.137604 220.0 459.564697 200.0 492.788513 228.0 544.314087 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327544 PEPMASS=398.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piroxicam (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:5318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327544 SCANS=6005 93.045799 102.0 119.050301 91.0 125.0065 22.0 128.050598 16.0 131.037796 360.0 144.045898 51.0 146.061295 999.0 147.044006 49.0 148.051895 12.0 148.994202 32.0 162.067398 125.0 164.017395 20.0 168.996597 124.0 176.989105 17.0 182.029694 12.0 192.012894 88.0 210.023499 196.0 266.094086 656.0 330.056091 790.0 364.158112 10.0 398.064301 13.0 398.136597 12.0 398.183411 60.0 398.225403 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327545 PEPMASS=679.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 554.2316 Da; putative annotation: N/A; putative formula: C35H30N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327545 SCANS=6006 50.2481 21.0 57.034599 190.0 61.985699 29.0 61.9884 324.0 67.921997 20.0 81.0345 100.0 83.013702 119.0 100.803802 22.0 123.045097 359.0 125.0149 34.0 125.024399 999.0 126.028397 61.0 133.892502 22.0 146.922302 22.0 151.004303 40.0 159.081497 23.0 165.055496 45.0 167.034897 723.0 168.039001 48.0 185.098099 41.0 227.681198 34.0 230.669403 25.0 240.048203 22.0 262.715912 23.0 339.123413 121.0 461.532196 27.0 553.22522 153.0 554.226379 64.0 635.265076 67.0 679.255615 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327546 PEPMASS=654.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 479.1632 Da; putative annotation: N/A; putative formula: C32H21N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_90NEG:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327546 SCANS=6007 71.014397 42.0 75.009399 46.0 85.030296 379.0 86.0336 64.0 87.009598 44.0 89.025299 21.0 95.011398 10.0 95.014801 211.0 96.018097 35.0 99.009804 134.0 100.0131 19.0 103.004799 51.0 107.038803 26.0 111.010002 15.0 113.025497 999.0 114.0289 218.0 115.004799 37.0 117.020599 59.0 129.020706 45.0 150.057602 487.0 151.060898 217.0 157.015701 27.0 175.026703 245.0 176.030106 59.0 326.091888 987.0 327.095215 980.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327547 PEPMASS=197.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327547 SCANS=6008 59.012901 54.0 140.050797 77.0 167.0616 999.0 195.059006 84.0 197.070602 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327548 PEPMASS=441.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327548 SCANS=6009 172.088394 16.0 173.0961 12.0 174.955505 12.0 201.127808 79.0 204.078094 14.0 213.127899 90.0 217.086395 36.0 231.138794 26.0 234.089493 68.0 245.118103 36.0 257.118011 22.0 266.079407 85.0 275.128815 140.0 281.190613 17.0 293.190704 12.0 303.123993 23.0 311.2005 11.0 343.190887 20.0 355.191315 37.0 373.201996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327549 PEPMASS=403.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 74.0374 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091900:blank_after_N2_exchange:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327549 SCANS=6010 59.0131 21.0 89.0242 22.0 91.039703 109.0 125.097298 21.0 127.112999 26.0 155.107498 21.0 171.102798 12.0 201.113297 70.0 311.221985 16.0 329.234009 999.0 385.213501 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327550 PEPMASS=222.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 73.0139 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000poole_4_01_14268:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327550 SCANS=6011 30.3318 124.0 41.9767 77.0 41.9995 151.0 42.147301 68.0 43.018299 99.0 43.906101 81.0 52.653099 97.0 59.013699 674.0 59.400501 70.0 65.015602 108.0 68.015198 81.0 71.013901 610.0 78.960197 95.0 79.956497 72.0 80.964699 353.0 82.973297 170.0 89.0243 999.0 91.056198 149.0 95.9627 151.0 96.958199 185.0 99.925003 61.0 101.024597 95.0 102.037003 160.0 113.025497 140.0 114.936096 142.0 118.981499 61.0 119.036697 88.0 122.031403 75.0 126.0037 70.0 133.017899 95.0 148.985397 120.0 149.045807 235.0 158.063507 174.0 159.047699 106.0 162.981003 70.0 178.024094 118.0 178.125397 160.0 179.018402 136.0 179.054901 203.0 179.116592 102.0 181.076096 88.0 185.044998 90.0 194.490906 61.0 195.033203 108.0 196.012894 81.0 204.039398 133.0 221.043106 127.0 221.058197 136.0 221.145294 93.0 221.988007 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327551 PEPMASS=240.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 59.8355 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_F1_662:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327551 SCANS=6012 59.013 153.0 71.0131 126.0 76.965401 44.0 76.969299 203.0 85.028503 44.0 89.023903 79.0 94.980103 276.0 101.0242 109.0 113.286598 40.0 118.980698 143.0 122.969704 130.0 127.807503 39.0 132.996399 69.0 144.995804 77.0 147.766602 47.0 172.216904 43.0 181.071503 999.0 187.008408 48.0 203.476807 49.0 205.017105 635.0 223.027802 612.0 241.217407 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327552 PEPMASS=409.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 242.0167 Da; putative annotation: N/A; putative formula: C10H11O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:21274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327552 SCANS=6013 52.437 15.0 52.927601 16.0 54.682899 16.0 55.923801 16.0 56.528599 14.0 58.883301 16.0 61.9869 229.0 81.033096 123.0 82.559799 16.0 83.012604 49.0 92.177498 37.0 93.033096 88.0 95.012703 19.0 109.027802 18.0 116.976097 52.0 119.049202 141.0 119.945602 63.0 123.0438 349.0 123.0522 22.0 124.047501 21.0 125.023102 91.0 127.172302 17.0 135.043793 20.0 146.965195 87.0 149.023605 23.0 151.002701 49.0 160.9664 146.0 165.015701 39.0 167.033997 873.0 167.048096 25.0 168.037292 74.0 176.971207 24.0 179.034103 137.0 187.076904 25.0 189.016205 99.0 189.054703 49.0 204.955795 191.0 204.993301 65.0 251.068802 23.0 273.077087 999.0 273.107513 34.0 274.080292 151.0 295.058685 349.0 296.062286 49.0 337.719299 19.0 363.047089 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327553 PEPMASS=295.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 101.9581 Da; putative annotation: N/A; putative formula: C2H-2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:6144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327553 SCANS=6014 59.012402 15.0 79.956001 33.0 80.9636 11.0 83.048897 11.0 85.028 13.0 107.049004 23.0 113.023201 11.0 133.028198 27.0 134.036102 82.0 135.044495 32.0 136.075607 12.0 137.022995 28.0 137.059601 34.0 139.039093 11.0 146.9599 17.0 161.023407 77.0 163.038803 11.0 164.070496 10.0 178.026703 23.0 178.062698 10.0 190.064194 22.0 191.070007 18.0 193.049896 999.0 193.0858 64.0 194.053299 109.0 195.054993 15.0 203.070602 19.0 205.0504 12.0 207.065903 14.0 217.086594 55.0 218.089294 12.0 229.098297 52.0 233.081497 16.0 235.097504 13.0 273.008392 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327554 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0105 Da; putative annotation: N/A; putative formula: C9H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_2:scan:5212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327554 SCANS=6015 57.033501 20.0 58.004902 19.0 59.0056 10.0 59.012798 509.0 71.012802 450.0 72.991898 32.0 73.028397 26.0 83.012802 31.0 85.028397 381.0 87.007599 79.0 89.0093 17.0 89.0233 999.0 89.028397 18.0 89.041 13.0 90.026703 14.0 95.012703 23.0 97.028397 17.0 99.007599 19.0 101.0233 567.0 101.029198 11.0 102.026604 11.0 111.007599 18.0 113.0233 282.0 119.033798 295.0 125.0233 36.0 129.018295 33.0 131.033905 52.0 143.033905 109.0 147.028793 45.0 149.044403 48.0 157.049606 16.0 161.044495 159.0 163.039093 14.0 175.059998 11.0 179.055099 289.0 191.018799 91.0 193.070908 76.0 209.029602 61.0 355.123505 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327555 PEPMASS=491.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.2027 Da; putative annotation: N/A; putative formula: C14H29N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1102M_20210410_10wk_FBG:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327555 SCANS=6016 55.9883 15.0 59.012699 36.0 64.396599 14.0 64.582397 16.0 70.681099 16.0 71.012802 34.0 74.651802 15.0 75.007599 43.0 75.2967 15.0 82.4048 14.0 82.920303 15.0 85.028397 108.0 91.180496 16.0 95.012703 49.0 99.007698 38.0 99.581497 16.0 101.998398 15.0 103.002403 21.0 113.023201 371.0 115.661499 12.0 117.018402 16.0 129.018494 16.0 154.175797 15.0 175.023697 116.0 185.930298 16.0 189.876907 15.0 208.288803 15.0 217.016693 59.0 217.023193 59.0 254.659607 15.0 261.945312 17.0 284.893188 15.0 304.005798 54.0 305.02829 14.0 315.195801 999.0 355.023102 15.0 371.844513 14.0 469.210693 16.0 479.622498 17.0 491.227386 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327556 PEPMASS=871.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 424.1722 Da; putative annotation: N/A; putative formula: C26H24N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8214:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327556 SCANS=6017 104.829102 22.0 119.050499 13.0 123.044899 12.0 128.5439 28.0 133.035797 49.0 134.037399 78.0 135.044205 322.0 137.020798 15.0 152.455597 15.0 161.025299 181.0 162.027298 27.0 169.516296 10.0 178.026993 28.0 178.820602 13.0 179.0354 999.0 179.075394 18.0 179.479202 14.0 180.0457 32.0 181.042603 20.0 191.037598 14.0 227.064697 15.0 230.985504 15.0 241.086502 17.0 241.112305 10.0 285.075012 210.0 312.977997 19.0 341.09021 12.0 403.056305 18.0 423.161987 24.0 446.307587 13.0 447.131714 504.0 448.141113 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327557 PEPMASS=284.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 105.0421 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327557 SCANS=6018 56.708599 18.0 59.013199 149.0 65.883202 19.0 71.013298 193.0 72.008499 63.0 72.9925 43.0 74.024101 61.0 74.459602 17.0 78.958603 50.0 81.287003 17.0 83.745499 16.0 85.028702 20.0 86.588303 16.0 88.040001 130.0 88.987701 383.0 89.024002 404.0 91.912804 23.0 92.434502 18.0 96.914703 20.0 96.969299 76.0 98.473999 22.0 100.328598 17.0 101.0242 170.0 104.031601 27.0 104.035202 999.0 104.038803 29.0 105.018898 27.0 105.038597 55.0 107.801498 20.0 110.985199 37.0 112.865898 16.0 113.0243 133.0 118.051102 42.0 119.035004 60.0 130.582108 19.0 131.034897 87.0 149.045502 213.0 150.545593 18.0 160.061707 32.0 164.029099 21.0 164.0383 24.0 164.9561 18.0 176.303406 18.0 179.056305 25.0 182.093094 48.0 186.865494 64.0 190.072205 22.0 193.035294 39.0 212.104202 23.0 266.832886 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327558 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 230.1368 Da; putative annotation: N/A; putative formula: C11H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327558 SCANS=6019 57.033901 12.0 59.010601 12.0 59.013302 186.0 68.994904 13.0 71.013199 241.0 73.029198 79.0 83.013496 54.0 85.028801 84.0 87.008301 11.0 89.0242 115.0 99.0084 33.0 101.024399 237.0 111.0084 34.0 112.985901 35.0 113.024696 96.0 123.0084 83.0 131.035294 108.0 138.031601 246.0 143.035202 13.0 149.044907 30.0 153.055801 132.0 159.029999 16.0 161.046097 78.0 166.998505 59.0 179.071304 12.0 182.020996 362.0 197.046906 999.0 233.066696 15.0 249.133606 376.0 359.100006 80.0 381.173309 642.0 427.086212 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327559 PEPMASS=479.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 152.0897 Da; putative annotation: N/A; putative formula: C4H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:10398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327559 SCANS=6020 59.0131 175.0 71.013199 149.0 73.760597 20.0 81.761703 21.0 83.049599 245.0 85.028999 33.0 87.5755 18.0 89.023903 274.0 89.895798 16.0 93.034103 61.0 93.870499 18.0 95.044998 19.0 99.622704 18.0 101.024002 169.0 102.5103 21.0 109.029297 58.0 112.985397 55.0 113.0242 58.0 119.034798 65.0 120.753998 17.0 121.029297 333.0 122.0326 41.0 125.0243 58.0 129.019196 28.0 131.034805 190.0 134.717896 19.0 139.122498 19.0 143.154404 18.0 147.045105 50.0 149.045303 76.0 161.045105 21.0 163.064499 18.0 169.013901 88.0 173.0457 41.0 179.056198 43.0 179.071198 34.0 185.694595 19.0 191.055801 99.0 205.086899 703.0 206.090103 90.0 245.315308 18.0 262.816498 18.0 294.617889 20.0 298.471008 21.0 301.165405 43.0 327.123596 999.0 328.127014 228.0 338.122406 20.0 343.213104 31.0 389.953705 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327560 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 170.3398 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S036:scan:17990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327560 SCANS=6021 103.002502 53.0 106.041702 196.0 113.024498 192.0 121.065498 83.0 131.049194 260.0 145.062805 119.0 147.080505 195.0 149.059204 311.0 163.075897 103.0 175.0233 160.0 243.0354 78.0 305.077393 88.0 311.094696 56.0 314.175598 71.0 315.158386 999.0 316.162292 270.0 317.134186 67.0 425.189514 129.0 443.173889 71.0 473.178589 178.0 478.171906 46.0 479.077515 46.0 479.226288 69.0 480.236298 46.0 481.110687 287.0 481.139709 60.0 481.212097 119.0 481.247711 110.0 482.105713 203.0 483.108612 83.0 483.132507 51.0 483.180786 147.0 483.217285 55.0 483.244598 69.0 483.2677 78.0 484.173187 74.0 484.226898 65.0 485.160706 46.0 485.189514 83.0 485.236786 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327561 PEPMASS=749.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 424.128 Da; putative annotation: N/A; putative formula: C23H24N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327561 SCANS=6022 79.956802 12.0 183.0121 377.0 184.020004 27.0 197.028 16.0 216.009903 83.0 311.168488 11.0 325.184296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327562 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 266.0577 Da; putative annotation: N/A; putative formula: C16H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327562 SCANS=6023 58.005402 15.0 59.013199 999.0 71.013397 300.0 72.992599 21.0 73.029198 40.0 83.013702 24.0 85.029297 87.0 87.008499 17.0 89.0243 118.0 92.065399 13.0 93.034302 13.0 95.014 19.0 97.0298 14.0 99.008904 17.0 101.024498 151.0 107.014 13.0 109.029503 13.0 113.024498 106.0 117.035004 30.0 119.035004 52.0 121.029999 12.0 123.081802 19.0 133.029999 18.0 137.024902 20.0 138.068497 91.0 139.076904 32.0 143.035294 26.0 145.029602 130.0 151.004105 38.0 151.076508 90.0 152.084396 124.0 153.0923 357.0 159.030502 31.0 161.025299 57.0 161.0457 247.0 163.113007 16.0 167.071899 13.0 178.999603 19.0 179.055801 39.0 205.123505 178.0 223.134094 262.0 243.031403 27.0 255.030106 71.0 271.025208 139.0 300.02771 98.0 301.035614 186.0 307.0849 12.0 385.187103 616.0 445.079987 75.0 445.151215 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327563 PEPMASS=355.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine (delta mass: 112.015 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_1_NEG_C18:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327563 SCANS=6024 97.887703 12.0 109.040001 15.0 110.024696 42.0 111.0196 35.0 115.627602 11.0 140.035294 68.0 153.030701 999.0 161.725494 15.0 178.281998 18.0 183.041595 119.0 183.468307 12.0 193.0121 18.0 213.729904 12.0 243.063293 328.0 255.610992 12.0 265.034088 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327564 PEPMASS=649.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arcyriaflavin A (delta mass: 325.0708 Da; putative annotation: N/A; putative formula: C17H15N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327564 SCANS=6025 91.205498 21.0 138.034195 49.0 167.035202 15.0 178.013199 53.0 193.035507 21.0 194.045303 22.0 206.039001 17.0 207.047806 16.0 220.024094 12.0 221.068207 89.0 234.070602 19.0 236.054993 18.0 247.044205 42.0 253.061996 61.0 260.048798 16.0 262.079102 73.0 265.055206 39.0 280.084686 233.0 306.063812 62.0 323.230988 16.0 324.072693 999.0 325.077515 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327565 PEPMASS=262.909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 81.8374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B11_blank3:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327565 SCANS=6026 55.422901 40.0 58.118198 42.0 59.013 130.0 70.523697 47.0 71.013199 146.0 80.916199 306.0 80.9739 57.0 89.024002 87.0 101.024101 94.0 102.1698 43.0 110.522003 43.0 111.008102 57.0 156.942902 107.0 158.952393 88.0 170.490799 52.0 181.071701 999.0 198.459106 54.0 205.018005 148.0 223.028198 195.0 225.025406 87.0 243.034897 117.0 260.9133 393.0 262.922485 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327566 PEPMASS=288.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Gly-Leu (delta mass: 44.0272 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327566 SCANS=6027 58.702702 22.0 60.038502 26.0 61.738899 24.0 61.829201 22.0 68.306396 23.0 85.039597 40.0 85.291603 23.0 92.658401 49.0 103.942497 28.0 113.034302 231.0 130.086197 702.0 143.1185 225.0 200.140503 401.0 244.129303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327567 PEPMASS=209.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Hydroxy-4'-methoxyacetophenone (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327567 SCANS=6028 108.0215 34.0 109.929802 14.0 122.037201 222.0 123.045197 20.0 142.998505 16.0 150.022202 12.0 150.032104 999.0 165.043503 18.0 165.055496 932.0 194.057907 37.0 209.045502 14.0 209.082001 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327568 PEPMASS=667.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.1675 Da; putative annotation: N/A; putative formula: C27H20N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327568 SCANS=6029 53.2061 34.0 55.249901 28.0 55.349201 30.0 56.767601 27.0 56.936001 31.0 57.258801 28.0 65.886597 33.0 72.992401 50.0 75.008301 60.0 79.229698 30.0 82.017502 32.0 83.049797 115.0 83.412498 30.0 86.639702 38.0 89.746902 30.0 102.811897 33.0 106.685799 40.0 121.029503 92.0 123.662102 37.0 125.024498 97.0 125.846397 36.0 126.9823 38.0 127.055298 38.0 132.785599 38.0 169.014099 157.0 175.097397 999.0 176.1008 95.0 189.092194 151.0 205.087097 190.0 300.998901 42.0 311.128906 770.0 312.132996 144.0 393.659088 39.0 395.502594 49.0 408.653595 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327569 PEPMASS=675.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 348.1787 Da; putative annotation: N/A; putative formula: C19H29N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327569 SCANS=6030 55.751598 42.0 59.013302 71.0 61.690399 40.0 66.265701 42.0 75.545601 44.0 83.050003 196.0 89.0243 67.0 93.938499 54.0 95.831299 44.0 100.368401 52.0 101.0242 95.0 103.795898 43.0 104.600197 50.0 109.029701 83.0 112.986 124.0 121.029602 248.0 127.913399 49.0 147.045197 61.0 157.550293 43.0 171.102402 50.0 179.070999 79.0 185.118607 65.0 193.233307 48.0 205.086899 784.0 206.090195 128.0 209.4599 53.0 212.636307 49.0 217.181 52.0 259.996704 71.0 272.315399 49.0 275.020905 51.0 275.804504 51.0 327.123596 999.0 328.126587 296.0 348.389008 45.0 357.134491 53.0 399.507996 46.0 453.925995 52.0 476.150513 51.0 485.408997 59.0 503.166595 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327570 PEPMASS=369.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run474:scan:2693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327570 SCANS=6031 152.011597 76.0 180.042999 15.0 202.078796 51.0 253.050797 12.0 268.074188 29.0 283.097687 27.0 286.0849 19.0 301.108185 999.0 301.124512 12.0 369.095703 29.0 369.134888 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327571 PEPMASS=331.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:11305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327571 SCANS=6032 50.991901 18.0 53.137798 15.0 53.202202 17.0 54.0406 16.0 56.179298 20.0 57.592201 18.0 83.049896 518.0 84.053299 25.0 88.286003 20.0 93.034302 32.0 95.842697 19.0 97.457703 20.0 112.985802 141.0 119.883301 18.0 128.455704 17.0 132.896301 18.0 138.360107 20.0 141.352707 20.0 142.168701 19.0 142.463501 19.0 144.231003 18.0 164.071701 89.0 189.083206 36.0 189.091995 999.0 189.100906 35.0 190.095398 170.0 196.412704 20.0 244.372406 20.0 295.133789 520.0 296.137207 89.0 330.143402 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327572 PEPMASS=361.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citromycetin (delta mass: 71.9889 Da; putative annotation: N/A; putative formula: N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:8817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327572 SCANS=6033 59.014 34.0 75.008797 11.0 79.957603 116.0 80.965401 180.0 83.991402 11.0 92.050903 55.0 96.960403 555.0 101.024696 17.0 120.045799 51.0 126.012001 12.0 151.991302 15.0 176.957397 12.0 202.043594 15.0 209.072601 12.0 216.992706 34.0 236.971298 18.0 236.998993 29.0 238.994598 20.0 245.0495 999.0 259.00119 23.0 272.948486 46.0 273.044495 236.0 273.150787 12.0 273.186615 18.0 289.03949 967.0 299.167389 13.0 316.994293 19.0 317.034485 45.0 317.062286 20.0 317.140289 13.0 317.17691 30.0 317.197906 22.0 323.035309 16.0 343.045807 15.0 360.980713 223.0 361.009888 23.0 361.056 687.0 361.132507 95.0 361.166199 148.0 361.189209 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327573 PEPMASS=624.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 318.1842 Da; putative annotation: N/A; putative formula: C20H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:4308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327573 SCANS=6034 128.036301 29.0 143.042404 140.0 160.007904 51.0 210.088394 57.0 254.071899 62.0 254.089996 21.0 272.088501 368.0 288.067291 110.0 306.077911 999.0 624.104126 130.0 624.176392 32.0 624.218811 32.0 624.245178 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327574 PEPMASS=805.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 626.314 Da; putative annotation: N/A; putative formula: C26H54N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327574 SCANS=6035 50.445999 98.0 59.012901 999.0 59.634201 100.0 64.708397 102.0 65.218803 99.0 71.013 810.0 71.884804 101.0 72.992401 112.0 83.0131 165.0 85.028801 267.0 89.023903 766.0 101.024002 671.0 105.133003 119.0 112.776199 111.0 113.024399 322.0 119.034203 256.0 125.024101 210.0 143.034103 194.0 161.045395 204.0 166.488907 135.0 179.055893 426.0 221.066605 260.0 504.481995 174.0 643.315125 237.0 697.168213 135.0 805.364929 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327575 PEPMASS=723.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 544.2921 Da; putative annotation: N/A; putative formula: C30H32N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327575 SCANS=6036 53.623699 84.0 59.014198 552.0 71.014297 393.0 83.0149 97.0 89.024696 478.0 101.0252 424.0 107.880302 91.0 113.025398 153.0 119.036201 209.0 151.040894 160.0 179.057907 105.0 231.491501 89.0 311.057404 345.0 357.133301 212.0 395.007904 217.0 409.020294 165.0 511.072906 105.0 561.286682 300.0 577.043579 248.0 648.702209 106.0 655.090088 197.0 677.081726 356.0 723.344116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327576 PEPMASS=863.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 522.137 Da; putative annotation: N/A; putative formula: C30H26N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327576 SCANS=6037 57.548599 53.0 57.974201 99.0 59.012402 432.0 61.9842 66.0 61.9869 947.0 71.012299 443.0 73.027802 176.0 75.650803 55.0 78.9571 101.0 85.027802 71.0 87.007301 266.0 89.022903 818.0 92.926697 617.0 94.627602 66.0 94.923599 433.0 94.978798 55.0 96.920799 94.0 96.968399 141.0 101.023003 905.0 108.900497 164.0 110.897797 165.0 113.023003 451.0 119.033501 211.0 119.945801 464.0 120.401001 54.0 121.942596 183.0 124.006203 98.0 125.023003 116.0 126.903702 202.0 131.033707 119.0 135.919907 156.0 137.916901 90.0 143.033005 282.0 146.964996 138.0 161.044205 464.0 165.372894 64.0 167.019897 246.0 179.055206 999.0 203.054504 87.0 221.066803 387.0 226.780899 58.0 270.120087 57.0 311.542603 61.0 323.097992 65.0 341.110596 230.0 383.120087 704.0 443.143005 106.0 453.474609 61.0 540.588074 59.0 545.172729 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327577 PEPMASS=499.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 173.9573 Da; putative annotation: N/A; putative formula: C2H-1N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089739:POOL-_2:scan:6430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327577 SCANS=6038 57.6637 20.0 65.270699 17.0 65.894302 16.0 78.132004 18.0 90.495598 17.0 94.304604 16.0 119.049698 29.0 170.004303 22.0 183.010895 429.0 184.020004 33.0 197.027603 31.0 325.183807 999.0 417.092804 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327578 PEPMASS=258.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327578 SCANS=6039 79.957603 17.0 89.040398 46.0 91.056198 13.0 96.961098 39.0 106.043602 15.0 107.051598 50.0 108.023102 10.0 117.036102 27.0 134.038696 314.0 135.0466 999.0 179.035995 415.0 258.992004 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327579 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21b_NEG:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327579 SCANS=6040 57.033501 29.0 59.012798 108.0 73.028297 46.0 78.917702 48.0 78.957802 48.0 79.956299 188.0 80.915497 33.0 80.963898 34.0 83.049004 24.0 87.044098 30.0 93.033401 43.0 96.959 22.0 99.080498 20.0 107.048897 24.0 125.095901 30.0 133.028702 24.0 137.022903 20.0 137.095993 29.0 149.023193 31.0 151.112198 66.0 167.143402 29.0 169.122498 40.0 177.054993 48.0 177.091507 51.0 177.127701 25.0 177.921906 25.0 181.086105 32.0 184.503006 22.0 195.102905 95.0 195.138397 261.0 197.117203 76.0 198.9991 363.0 209.060104 41.0 211.076004 999.0 211.099503 26.0 211.133408 105.0 213.018005 25.0 213.057007 111.0 213.091507 794.0 213.148102 120.0 221.048599 28.0 235.0354 23.0 239.128601 89.0 239.165802 21.0 256.558502 25.0 257.012207 239.0 257.049103 277.0 257.083496 143.0 257.139313 574.0 257.176514 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327580 PEPMASS=466.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV1_1:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327580 SCANS=6041 78.957397 597.0 86.086502 11.0 92.926697 20.0 94.923599 22.0 96.968102 164.0 134.046707 28.0 140.967697 14.0 150.978897 17.0 158.925003 78.0 160.454102 11.0 176.934692 15.0 198.9189 65.0 211.002106 96.0 312.94751 17.0 346.053802 999.0 347.057587 94.0 368.008087 29.0 386.019897 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327581 PEPMASS=531.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 380.1315 Da; putative annotation: N/A; putative formula: C20H30O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327581 SCANS=6042 55.0186 10.0 57.0345 21.0 59.013901 999.0 59.016602 14.0 69.034599 31.0 71.014 456.0 73.029602 429.0 73.033699 22.0 83.014 78.0 85.029602 187.0 85.065903 59.0 87.008797 10.0 89.024597 211.0 91.461899 22.0 95.013901 22.0 97.029602 16.0 101.024498 294.0 103.040199 28.0 113.024597 120.0 113.060799 12.0 115.040001 37.0 119.035103 74.0 127.040398 16.0 131.034897 16.0 133.050705 212.0 139.040298 69.0 143.035202 24.0 149.045593 22.0 151.061493 156.0 161.045502 68.0 175.061493 205.0 179.056396 34.0 193.072205 24.0 205.072296 42.0 217.071899 34.0 295.103699 327.0 303.226715 12.0 313.114899 175.0 316.975006 12.0 355.124786 36.0 415.065613 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327582 PEPMASS=602.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 296.2356 Da; putative annotation: N/A; putative formula: C18H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B11:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327582 SCANS=6043 58.029598 73.0 74.024696 141.0 78.959 28.0 82.0299 16.0 86.024803 52.0 86.990997 12.0 87.056297 29.0 90.001801 13.0 97.040604 16.0 99.056396 117.0 101.072098 18.0 102.055901 17.0 109.040703 16.0 112.040604 14.0 123.056297 12.0 125.035797 17.0 127.0513 26.0 128.035294 337.0 135.056396 34.0 141.067093 29.0 143.046204 447.0 145.062103 16.0 146.046005 42.0 152.995804 30.0 153.0672 34.0 160.007401 123.0 166.098602 23.0 167.046295 34.0 167.082504 20.0 177.033997 53.0 179.046295 108.0 181.0625 11.0 185.0569 17.0 192.077301 10.0 197.056702 12.0 210.088394 96.0 254.078293 129.0 272.088715 218.0 288.065796 86.0 306.076599 999.0 602.314575 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327583 PEPMASS=563.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 60.0185 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327583 SCANS=6044 113.024002 11.0 161.044296 21.0 179.055695 99.0 221.065201 36.0 281.083191 14.0 323.095093 18.0 341.107788 30.0 503.161713 999.0 545.11969 38.0 563.185486 17.0 563.230774 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327584 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 324.1579 Da; putative annotation: N/A; putative formula: C18H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_101NEG:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327584 SCANS=6045 54.008701 11.0 60.0797 11.0 71.014198 34.0 71.612 10.0 75.009102 29.0 83.050697 15.0 85.030296 291.0 87.0093 36.0 89.0252 14.0 95.011803 12.0 95.014702 136.0 97.030197 11.0 99.009697 97.0 103.004303 29.0 109.066803 19.0 111.009804 13.0 111.045998 21.0 112.525299 12.0 113.025497 722.0 115.0047 22.0 117.020103 40.0 121.030602 48.0 129.020294 38.0 129.057007 173.0 151.077896 58.0 154.748306 10.0 157.0159 26.0 169.088593 48.0 175.018799 14.0 175.026596 200.0 193.088593 22.0 235.778793 11.0 254.195602 10.0 273.115906 70.0 305.142792 229.0 323.153412 85.0 369.122589 14.0 383.43631 11.0 419.174713 10.0 472.423309 11.0 481.174896 58.0 499.187592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327585 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 198.1624 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327585 SCANS=6046 53.311901 27.0 53.327202 24.0 53.966 23.0 55.018101 58.0 57.033699 151.0 57.974701 184.0 59.010502 36.0 59.013 572.0 61.987598 328.0 66.3638 24.0 68.994698 58.0 71.013199 660.0 72.992401 368.0 75.008102 401.0 85.028999 432.0 87.008301 194.0 89.024101 70.0 92.084198 106.0 95.013199 62.0 96.959801 51.0 99.009003 33.0 110.810501 29.0 113.0242 288.0 115.004204 29.0 133.013702 36.0 133.138504 33.0 169.160004 141.0 175.024506 70.0 193.035202 173.0 215.164795 296.0 216.170898 34.0 298.829803 36.0 331.176086 50.0 391.196503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327586 PEPMASS=883.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 708.3002 Da; putative annotation: N/A; putative formula: C36H52O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327586 SCANS=6047 67.042297 14.0 71.0131 187.0 72.992302 74.0 75.008003 75.0 78.960403 13.0 79.956802 79.0 85.028999 341.0 87.0084 36.0 89.023804 58.0 89.572701 15.0 92.083397 110.0 95.013496 143.0 96.959297 18.0 99.008301 93.0 101.024101 25.0 103.003304 77.0 113.024498 999.0 114.027603 71.0 115.003799 37.0 117.019402 27.0 129.019501 35.0 133.014297 63.0 133.065598 27.0 133.825302 15.0 157.013702 18.0 160.638199 15.0 167.034897 32.0 175.024399 259.0 193.035095 33.0 218.095398 26.0 229.017899 38.0 233.117996 35.0 235.0979 64.0 236.103699 22.0 250.121704 59.0 257.079803 29.0 265.144409 21.0 309.134308 90.0 338.072388 22.0 343.085388 201.0 344.089111 37.0 397.150696 321.0 398.154388 32.0 433.112305 27.0 485.166595 661.0 486.172302 146.0 507.146515 26.0 534.64563 17.0 843.52478 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327587 PEPMASS=329.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanidinosuccinic acid (delta mass: 155.0198 Da; putative annotation: N/A; putative formula: C10H5NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D3_NEG:scan:4369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327587 SCANS=6048 53.228401 62.0 54.131901 62.0 57.008301 64.0 62.437599 66.0 69.588501 64.0 73.543297 59.0 87.756897 69.0 88.039902 422.0 90.308502 59.0 91.138901 57.0 91.6035 53.0 98.601799 63.0 114.018898 141.0 115.0028 98.0 129.775696 56.0 132.029495 997.0 156.040405 162.0 174.043503 99.0 174.051102 999.0 182.042404 86.0 275.10379 56.0 314.240692 68.0 324.792511 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327588 PEPMASS=474.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 295.0924 Da; putative annotation: N/A; putative formula: C12H17N5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327588 SCANS=6049 44.996399 12.0 55.0163 12.0 59.013199 292.0 69.035004 12.0 71.013 563.0 73.028503 477.0 79.018204 12.0 81.030899 68.0 83.013901 85.0 85.027298 26.0 87.004601 35.0 89.021797 886.0 95.010597 25.0 97.028 574.0 99.044296 15.0 101.022003 999.0 107.030098 12.0 113.021896 333.0 115.035896 121.0 119.032799 457.0 125.021698 111.0 131.033707 66.0 132.0298 90.0 133.047501 12.0 143.033798 278.0 149.042297 49.0 161.042694 673.0 179.056793 482.0 221.066498 122.0 263.076813 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327589 PEPMASS=337.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 43.0251 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327589 SCANS=6050 51.900501 170.0 58.486801 135.0 119.049103 123.0 124.707703 85.0 134.036697 147.0 134.082794 150.0 137.4702 77.0 164.017807 162.0 171.665695 112.0 187.054398 77.0 193.017303 143.0 202.785202 162.0 203.240906 104.0 204.140793 116.0 213.084793 127.0 216.936096 147.0 217.043304 96.0 219.087204 181.0 223.074707 147.0 223.194199 104.0 227.030899 123.0 230.343704 100.0 236.089493 154.0 236.8965 123.0 237.037994 135.0 242.032806 127.0 250.055603 127.0 251.1642 177.0 254.048996 96.0 255.710495 112.0 257.073395 89.0 262.097595 120.0 266.079102 143.0 271.153992 147.0 273.145599 131.0 273.619904 139.0 279.074493 282.0 291.058807 501.0 292.055115 343.0 294.084991 216.0 295.016998 123.0 296.509613 77.0 306.097412 143.0 307.069885 999.0 308.04599 93.0 309.649414 100.0 316.078705 81.0 321.065002 104.0 322.083008 131.0 323.0737 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327590 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 141.0161 Da; putative annotation: N/A; putative formula: C6H8NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327590 SCANS=6051 67.760597 12.0 72.993103 22.0 73.0298 17.0 78.4795 11.0 79.241096 11.0 80.965202 21.0 83.660004 12.0 87.009003 20.0 106.904404 12.0 110.378998 13.0 113.024597 15.0 123.045403 14.0 152.590103 14.0 153.136902 12.0 193.087006 21.0 202.078796 999.0 203.082703 144.0 237.0168 13.0 237.075897 16.0 237.113205 33.0 255.089096 20.0 255.123398 19.0 281.102905 35.0 288.822388 11.0 298.51059 12.0 299.077911 23.0 299.116913 55.0 325.056885 13.0 325.092102 44.0 343.068115 137.0 343.102386 492.0 343.145111 72.0 343.164612 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327591 PEPMASS=278.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 74.0375 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:43_b1t4_wt:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327591 SCANS=6052 114.055199 25.0 117.0336 33.0 126.055199 16.0 160.076401 45.0 161.059998 72.0 186.055603 79.0 204.066299 999.0 234.113205 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327592 PEPMASS=361.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 46.0623 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:9160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327592 SCANS=6053 106.0392 27.0 121.068604 19.0 147.047897 10.0 147.077805 21.0 149.055206 71.0 160.840897 22.0 162.831802 22.0 162.840607 96.0 299.230896 135.0 301.20401 375.0 315.163086 999.0 325.201691 62.0 343.207794 48.0 343.225494 32.0 361.221802 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327593 PEPMASS=953.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 67.815 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:5580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327593 SCANS=6054 98.393997 23.0 152.992798 22.0 152.993805 36.0 152.994904 38.0 152.995895 26.0 222.998703 28.0 223.000504 30.0 241.006104 57.0 241.008102 103.0 241.010101 143.0 241.0121 121.0 241.014099 73.0 241.016205 28.0 283.255005 24.0 283.257507 74.0 283.260101 128.0 283.262695 168.0 283.265198 133.0 283.267792 79.0 283.270294 28.0 297.037415 24.0 303.224792 74.0 303.2276 139.0 303.230499 202.0 303.233307 183.0 303.236115 113.0 303.239014 49.0 419.245911 52.0 419.250488 87.0 419.255188 104.0 419.259796 76.0 419.264404 43.0 581.285095 23.0 581.292603 58.0 581.30011 97.0 581.307678 115.0 581.315186 83.0 581.322693 46.0 599.312683 28.0 599.320496 29.0 885.475586 23.0 885.489685 56.0 885.503906 194.0 885.518005 501.0 885.532227 833.0 885.546326 999.0 885.560486 727.0 885.574585 405.0 885.588684 126.0 885.602905 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327594 PEPMASS=238.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 59.9362 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327594 SCANS=6055 59.012402 999.0 59.021099 21.0 71.012398 64.0 74.005402 139.0 78.957497 189.0 80.963699 24.0 86.023003 18.0 87.007103 66.0 89.022797 410.0 96.958298 21.0 96.968002 20.0 97.028297 14.0 101.022903 39.0 103.918701 27.0 110.022903 48.0 112.986397 19.0 113.022697 35.0 117.017601 25.0 119.033302 245.0 119.042702 16.0 120.010696 361.0 120.0205 19.0 121.989403 14.0 124.0056 255.0 124.015999 13.0 125.023003 15.0 130.996796 12.0 136.005402 12.0 151.895203 32.0 151.982803 57.0 152.000305 24.0 159.028397 16.0 161.043793 130.0 167.994904 41.0 179.054199 987.0 180.058197 15.0 183.884903 47.0 195.921295 150.0 205.027298 16.0 207.990402 27.0 222.006393 16.0 223.026596 120.0 223.2397 13.0 238.866104 20.0 238.988998 19.0 239.0354 252.0 239.064697 31.0 239.104202 25.0 239.163498 12.0 239.199997 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327595 PEPMASS=809.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 630.3246 Da; putative annotation: N/A; putative formula: C44H42N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327595 SCANS=6056 58.5098 52.0 59.012501 468.0 62.553299 58.0 71.012398 608.0 72.991699 106.0 73.068398 56.0 75.0467 57.0 79.3237 62.0 85.028099 122.0 87.007202 264.0 87.0121 60.0 89.023003 999.0 91.800003 239.0 94.624001 63.0 99.0075 75.0 101.022903 512.0 105.3405 58.0 113.023102 397.0 119.033302 285.0 130.643494 66.0 135.0439 286.0 135.826706 58.0 142.004807 59.0 143.033997 185.0 161.023193 196.0 161.044403 187.0 163.377396 61.0 179.033096 81.0 179.055206 418.0 220.5215 61.0 221.066406 691.0 260.190002 61.0 277.21701 746.0 316.984802 132.0 319.00119 124.0 475.580902 60.0 503.615295 64.0 589.807129 84.0 670.03363 104.0 708.320618 65.0 736.992126 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327596 PEPMASS=425.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 68.0643 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327596 SCANS=6057 179.108795 32.0 191.108704 48.0 245.156006 28.0 271.135193 14.0 289.146301 17.0 295.208313 11.0 311.201904 29.0 313.218689 153.0 339.197906 206.0 357.208405 999.0 407.260315 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327597 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327597 SCANS=6058 57.0336 25.0 57.033798 47.0 57.034 69.0 57.034199 63.0 57.034401 38.0 57.034599 16.0 59.012901 24.0 59.0131 40.0 59.013401 49.0 59.013599 36.0 59.013802 20.0 69.033897 14.0 69.034203 16.0 83.013802 12.0 97.064796 20.0 97.065201 38.0 97.065697 53.0 97.0662 46.0 97.066597 28.0 101.021301 15.0 101.021797 21.0 101.022301 31.0 101.022697 101.0 101.023201 345.0 101.023697 671.0 101.0242 999.0 101.024696 933.0 101.025101 585.0 101.025597 263.0 101.0261 74.0 101.026604 25.0 101.0271 21.0 101.027603 12.0 141.053604 16.0 141.054398 39.0 141.055206 65.0 141.056 75.0 141.056793 53.0 141.057495 29.0 185.043304 15.0 185.044495 26.0 185.045593 33.0 185.046799 25.0 185.048004 14.0 203.052597 18.0 203.054001 42.0 203.055405 68.0 203.056702 75.0 203.058105 51.0 203.059494 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327598 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 203.0815 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327598 SCANS=6059 58.839699 170.0 59.012402 603.0 60.013 170.0 61.9832 207.0 71.014503 396.0 72.9916 170.0 74.021797 170.0 82.974602 170.0 85.028999 170.0 87.0075 207.0 89.019501 999.0 91.0839 170.0 100.045898 170.0 101.021004 396.0 113.028397 396.0 115.033302 170.0 116.031799 170.0 119.042397 207.0 125.025299 207.0 126.911797 170.0 131.042297 170.0 133.986603 170.0 135.065704 170.0 147.078003 207.0 149.015396 170.0 151.050095 170.0 154.051193 170.0 161.041504 207.0 172.017593 170.0 179.055603 396.0 182.984695 170.0 186.027496 170.0 202.027496 207.0 208.032196 170.0 221.077698 207.0 223.123993 170.0 243.041306 170.0 244.065506 170.0 248.968399 792.0 275.990601 170.0 284.014191 170.0 297.153595 170.0 300.879089 170.0 338.0289 170.0 346.920807 170.0 363.975098 170.0 380.7883 170.0 381.973907 207.0 382.133209 207.0 382.388794 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327599 PEPMASS=319.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 166.0632 Da; putative annotation: 3,4,5-Trimethoxyphenol; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:71:scan:3152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327599 SCANS=6060 83.014397 73.0 107.0149 24.0 109.030701 55.0 112.987 26.0 125.024803 45.0 137.024597 96.0 151.003098 161.0 153.018707 999.0 164.010498 111.0 165.017593 16.0 240.042801 19.0 268.037903 43.0 283.061493 51.0 301.072113 24.0 319.082794 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327600 PEPMASS=256.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 76.9668 Da; putative annotation: N/A; putative formula: NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327600 SCANS=6061 50.867901 184.0 51.860298 161.0 53.2015 167.0 59.0135 449.0 62.642899 207.0 71.013802 382.0 77.136597 217.0 82.897003 203.0 85.7145 207.0 88.153603 225.0 89.0242 999.0 89.918404 203.0 90.286598 245.0 93.969597 460.0 101.024696 299.0 113.0242 380.0 119.035103 311.0 123.317101 218.0 134.918106 262.0 179.056198 274.0 250.5625 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327601 PEPMASS=441.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327601 SCANS=6062 57.034199 13.0 59.010899 11.0 59.013599 112.0 71.013802 94.0 72.992996 51.0 73.029198 11.0 75.008598 52.0 85.029404 261.0 87.008499 25.0 89.0242 38.0 92.061798 19.0 95.013802 89.0 99.008698 101.0 99.045197 52.0 101.0243 20.0 103.0037 100.0 113.024399 999.0 115.003502 14.0 117.019203 47.0 129.019196 48.0 131.034897 25.0 134.727798 11.0 149.908096 10.0 157.014297 19.0 175.024704 262.0 175.039993 14.0 193.0354 178.0 203.143799 35.0 204.454407 10.0 221.119095 131.0 221.154297 254.0 223.578598 11.0 247.134705 15.0 265.109009 161.0 265.144287 473.0 265.175201 13.0 265.181793 15.0 361.221893 12.0 441.176392 28.0 441.256012 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327602 PEPMASS=695.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 516.2726 Da; putative annotation: N/A; putative formula: C24H37N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327602 SCANS=6063 55.249298 16.0 58.004501 31.0 59.012501 377.0 62.653 18.0 71.008698 25.0 71.012497 391.0 72.991798 20.0 73.028297 15.0 80.495796 17.0 82.803703 19.0 85.028198 30.0 87.007401 45.0 89.023102 726.0 95.012497 35.0 97.006203 37.0 101.023102 291.0 107.033203 18.0 113.023102 337.0 113.030701 25.0 119.033798 318.0 131.033798 67.0 143.034195 147.0 149.044601 37.0 156.007797 18.0 161.0448 160.0 179.055206 999.0 183.991699 16.0 451.248688 19.0 469.2612 197.0 516.692383 16.0 598.643921 18.0 649.323486 73.0 695.331421 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327603 PEPMASS=205.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327603 SCANS=6064 52.0597 92.0 59.012501 999.0 65.888901 85.0 71.012497 576.0 71.294098 154.0 72.991699 112.0 75.007202 128.0 85.028099 150.0 87.007103 205.0 87.361702 106.0 89.022903 356.0 93.515297 90.0 94.347504 97.0 107.074799 101.0 111.007202 280.0 143.069901 258.0 145.048996 171.0 145.224899 121.0 158.9496 175.0 177.830399 95.0 187.060394 131.0 205.070999 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327604 PEPMASS=420.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 78.9832 Da; putative annotation: N/A; putative formula: H2NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:12283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327604 SCANS=6065 59.014198 363.0 61.988602 182.0 71.014 195.0 72.016998 174.0 75.212402 167.0 78.0168 134.0 89.024399 349.0 101.024803 434.0 119.035202 189.0 161.046204 999.0 179.056198 444.0 221.067307 366.0 248.279907 148.0 281.086609 181.0 341.108795 220.0 420.092194 572.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327605 PEPMASS=589.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327605 SCANS=6066 83.050201 61.0 109.029602 36.0 111.045197 66.0 121.029503 440.0 123.045197 78.0 137.024506 120.0 155.035004 130.0 157.050705 15.0 173.045593 18.0 405.11911 73.0 421.114197 13.0 527.155029 999.0 545.165588 35.0 573.161194 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327606 PEPMASS=293.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 114.0221 Da; putative annotation: N/A; putative formula: C7H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327606 SCANS=6067 52.194199 26.0 56.2631 25.0 58.399601 28.0 58.813999 25.0 59.012798 417.0 69.033401 64.0 71.012802 445.0 73.028397 35.0 75.007797 59.0 82.028603 35.0 83.012604 89.0 84.044403 50.0 85.028603 87.0 87.0075 127.0 88.0392 106.0 89.023399 844.0 96.044197 105.0 97.028198 53.0 98.942802 29.0 101.023598 144.0 101.030098 33.0 108.044502 255.0 108.439201 31.0 113.023499 396.0 115.039101 241.0 117.054703 174.0 120.171402 29.0 125.023399 65.0 126.018402 95.0 128.033997 104.0 129.018402 59.0 131.033905 326.0 141.150406 28.0 143.033905 284.0 149.044403 68.0 157.050095 70.0 161.0448 388.0 171.076706 136.0 190.074295 52.0 203.055099 37.0 203.358398 28.0 205.0979 381.0 231.078094 176.0 233.066299 160.0 247.052704 42.0 247.082397 999.0 249.087906 712.0 251.077393 177.0 293.086487 951.0 293.144287 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327607 PEPMASS=677.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 528.1701 Da; putative annotation: N/A; putative formula: C31H29O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327607 SCANS=6068 59.012798 438.0 71.012703 352.0 73.028503 215.0 85.028503 155.0 89.023399 999.0 97.028603 99.0 101.023499 462.0 101.714699 79.0 113.0233 790.0 115.1222 86.0 119.033897 113.0 122.409401 75.0 128.034302 587.0 130.084702 88.0 131.033997 983.0 131.070694 448.0 143.033997 80.0 149.0448 616.0 149.978897 82.0 161.045105 222.0 191.055801 119.0 203.055893 84.0 215.356293 81.0 222.210098 112.0 263.076904 226.0 281.087891 92.0 395.118011 125.0 410.313812 75.0 548.210327 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327608 PEPMASS=399.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 250.1068 Da; putative annotation: N/A; putative formula: C11H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327608 SCANS=6069 59.012798 115.0 61.987301 51.0 71.012703 243.0 73.028702 41.0 74.023598 74.0 85.028198 63.0 89.023499 235.0 101.023499 102.0 113.023102 63.0 114.826797 44.0 115.001999 56.0 119.342697 42.0 127.050102 108.0 128.034607 202.0 131.034302 439.0 191.082199 122.0 209.0923 105.0 221.102707 999.0 221.1241 32.0 237.087997 50.0 268.079987 44.0 270.145905 78.0 350.522308 44.0 353.144897 237.0 355.162598 123.0 381.179108 94.0 399.138489 162.0 399.189911 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327609 PEPMASS=691.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 364.107 Da; putative annotation: N/A; putative formula: C21H20N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327609 SCANS=6070 51.210602 38.0 53.593399 43.0 55.091202 42.0 57.668301 41.0 58.2244 44.0 62.2673 37.0 64.5811 38.0 65.190804 41.0 66.3181 44.0 67.248299 45.0 78.919998 49.0 79.969002 45.0 83.049797 209.0 92.862198 51.0 98.4468 49.0 100.085701 55.0 101.353203 46.0 121.029404 214.0 125.502403 51.0 131.142303 52.0 147.045502 57.0 175.779297 54.0 205.087006 458.0 206.090302 56.0 327.123505 999.0 328.126801 153.0 355.173096 57.0 362.768188 53.0 370.55069 58.0 395.216095 51.0 499.200592 59.0 602.559326 65.0 638.192993 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327610 PEPMASS=463.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 288.0998 Da; putative annotation: N/A; putative formula: C16H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327610 SCANS=6071 57.033798 35.0 59.0131 229.0 68.997597 10.0 71.013199 133.0 72.9925 32.0 73.0289 21.0 75.008202 130.0 79.956802 51.0 85.029099 559.0 86.032204 11.0 87.0084 76.0 89.024002 62.0 95.013603 201.0 99.008598 195.0 103.003502 80.0 106.980698 13.0 107.013802 29.0 109.029404 49.0 111.008598 14.0 113.024399 999.0 114.027901 27.0 115.003601 52.0 117.019402 88.0 123.0084 19.0 124.007301 30.0 129.019302 70.0 135.008606 14.0 136.016403 103.0 152.011398 37.0 157.014404 17.0 175.024704 156.0 198.059296 15.0 245.0728 68.0 245.574097 29.0 246.080597 342.0 246.582199 80.0 247.0793 16.0 272.069092 71.0 273.074402 12.0 287.092407 713.0 288.095886 57.0 401.123291 17.0 445.113007 11.0 463.124695 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327611 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 140.047 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327611 SCANS=6072 57.033901 61.0 59.013199 345.0 67.018204 10.0 71.013298 178.0 72.992599 47.0 75.008202 246.0 81.607597 10.0 83.013199 18.0 85.029099 743.0 87.0084 140.0 89.024101 90.0 95.013702 215.0 96.9599 634.0 98.955597 19.0 99.008598 281.0 101.024498 16.0 103.0037 55.0 111.008698 37.0 113.024498 999.0 114.028 39.0 115.003998 64.0 116.017601 50.0 117.019302 142.0 123.008202 61.0 124.0075 37.0 124.016403 286.0 129.019501 155.0 137.024796 17.0 137.035599 245.0 138.056396 12.0 139.003601 10.0 139.0401 423.0 145.013397 11.0 153.019501 19.0 167.021393 13.0 175.024994 92.0 183.041702 45.0 188.000305 65.0 194.049194 18.0 195.051102 33.0 216.910995 141.0 227.997498 13.0 273.182709 14.0 281.717194 11.0 315.072388 110.0 315.193298 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327612 PEPMASS=1391.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xysmalorin (delta mass: 696.3286 Da; putative annotation: N/A; putative formula: C39H40N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8303:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327612 SCANS=6073 83.019798 11.0 85.0289 28.0 89.024696 67.0 99.006302 14.0 101.025101 109.0 112.983902 13.0 113.022903 95.0 119.033997 76.0 125.019897 10.0 129.020706 13.0 131.032196 47.0 143.035004 53.0 149.044998 25.0 161.0439 205.0 179.054794 288.0 180.059692 12.0 221.065506 321.0 222.085205 12.0 223.072205 26.0 263.076385 161.0 338.199188 12.0 341.108093 17.0 353.206207 16.0 371.225311 15.0 372.224304 12.0 533.258972 32.0 695.331299 999.0 696.329224 232.0 697.338196 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327613 PEPMASS=1703.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 1278.5168 Da; putative annotation: N/A; putative formula: C65H82N8O13S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8201:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327613 SCANS=6074 87.010101 70.0 89.022598 10.0 101.0242 96.0 101.060898 298.0 102.061401 16.0 113.0252 31.0 119.036102 30.0 125.026001 12.0 143.034897 50.0 161.045395 35.0 179.052307 22.0 249.063202 11.0 323.099396 934.0 324.102692 105.0 341.107208 19.0 342.114288 13.0 425.166901 999.0 426.170013 146.0 427.173615 20.0 851.338013 138.0 852.351624 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327614 PEPMASS=206.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1G:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327614 SCANS=6075 92.049896 13.0 107.037399 56.0 108.045197 124.0 110.060699 12.0 120.045097 11.0 121.052902 77.0 122.060799 382.0 135.032303 29.0 138.055695 131.0 148.039902 11.0 150.055695 706.0 166.050705 203.0 168.066299 999.0 168.074799 11.0 168.078903 16.0 170.070801 19.0 173.456802 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327615 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 60.0556 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327615 SCANS=6076 108.0205 10.0 108.0215 15.0 108.022598 13.0 136.013901 18.0 136.015503 30.0 136.016998 33.0 136.018494 23.0 136.020004 12.0 137.015305 13.0 137.016907 16.0 137.018402 45.0 137.019897 163.0 137.021393 467.0 137.022903 792.0 137.024506 999.0 137.026001 757.0 137.027496 436.0 137.029007 141.0 137.030502 39.0 137.032104 14.0 137.0336 11.0 197.037094 16.0 197.039703 49.0 197.042404 91.0 197.044998 130.0 197.047607 115.0 197.050201 69.0 197.052902 28.0 197.060699 11.0 197.0634 28.0 197.065994 48.0 197.068604 55.0 197.071198 41.0 197.073898 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327616 PEPMASS=349.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 170.0586 Da; putative annotation: N/A; putative formula: C9H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep2:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327616 SCANS=6077 61.988201 49.0 72.665497 11.0 73.029404 12.0 136.077194 14.0 161.072296 102.0 162.056198 36.0 176.997101 11.0 178.992996 23.0 179.082901 999.0 180.086502 40.0 194.988098 11.0 197.003799 15.0 198.999496 12.0 204.991592 25.0 205.009003 20.0 216.9897 48.0 224.996506 27.0 225.018997 18.0 236.996994 14.0 240.990295 18.0 244.983994 75.0 245.004898 16.0 247.000595 11.0 260.979889 11.0 264.988708 54.0 268.982605 27.0 284.992188 15.0 288.993713 22.0 308.981689 11.0 328.991486 10.0 348.990692 71.0 349.129211 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327617 PEPMASS=579.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 238.229 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327617 SCANS=6078 71.014 283.0 72.9935 19.0 73.029701 72.0 83.014297 74.0 85.030098 37.0 87.0093 325.0 89.024902 245.0 95.014603 27.0 97.030899 57.0 99.009399 18.0 101.025299 295.0 113.025703 228.0 115.153702 14.0 119.035896 74.0 124.645302 13.0 143.034698 92.0 161.044601 129.0 179.054398 67.0 255.233398 999.0 267.234589 30.0 269.248901 437.0 269.275208 29.0 279.2341 23.0 297.244995 60.0 323.099091 89.0 341.109406 296.0 456.676514 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327618 PEPMASS=929.587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 750.5312 Da; putative annotation: N/A; putative formula: C42H75N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:26915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327618 SCANS=6079 59.014 999.0 61.400299 72.0 67.815598 61.0 71.014 543.0 74.893898 79.0 88.575897 66.0 89.024597 575.0 89.241302 67.0 101.024696 503.0 103.846703 79.0 113.024803 280.0 116.972702 75.0 119.0354 445.0 127.001999 204.0 135.472305 72.0 137.361603 84.0 141.017502 255.0 143.035004 60.0 179.057098 110.0 233.304794 63.0 253.218307 82.0 266.411011 66.0 281.250214 135.0 294.683502 67.0 309.960114 63.0 474.078003 69.0 491.316315 77.0 633.773193 87.0 749.524719 207.0 929.58429 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327619 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 272.1045 Da; putative annotation: N/A; putative formula: C16H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327619 SCANS=6080 57.033798 46.0 58.005402 11.0 58.670101 12.0 59.013302 252.0 71.013397 117.0 72.992699 55.0 73.029099 21.0 75.0084 139.0 79.957001 25.0 80.964798 13.0 85.029297 581.0 87.008499 53.0 89.024002 47.0 95.013802 201.0 99.008797 194.0 103.003998 97.0 106.561203 10.0 111.008499 16.0 113.024597 999.0 114.027702 17.0 115.003403 41.0 116.2631 13.0 117.019798 104.0 119.050301 26.0 121.066101 70.0 124.007599 12.0 129.019394 61.0 137.024704 100.0 146.961304 14.0 151.040298 114.0 157.014404 18.0 174.9561 167.0 175.024704 158.0 201.022903 575.0 211.133606 44.0 228.458801 14.0 229.018005 17.0 242.944 17.0 256.075897 58.0 271.062286 53.0 271.097687 203.0 275.321411 12.0 298.014709 13.0 305.617798 13.0 310.165588 12.0 321.156799 14.0 323.058289 22.0 446.185486 24.0 447.129791 85.0 447.18869 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327620 PEPMASS=356.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 127.0636 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327620 SCANS=6081 51.389301 32.0 70.160103 34.0 71.721603 38.0 119.547401 37.0 126.055199 204.0 127.549797 41.0 143.065506 38.0 153.503799 35.0 157.076797 125.0 183.091995 67.0 185.107498 324.0 187.544098 34.0 229.098099 999.0 268.243896 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327621 PEPMASS=822.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 643.6238 Da; putative annotation: N/A; putative formula: C39H77N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327621 SCANS=6082 59.012699 374.0 71.012703 252.0 73.028397 14.0 83.012802 10.0 85.028603 18.0 87.007896 31.0 89.023499 598.0 95.012901 13.0 101.023598 421.0 113.023697 201.0 119.034302 263.0 125.023804 11.0 131.034393 44.0 143.034607 109.0 149.045197 36.0 161.045303 157.0 179.055893 230.0 379.357605 44.0 460.327789 12.0 642.618713 10.0 660.631104 162.0 748.578186 19.0 822.684875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327622 PEPMASS=796.663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.6071 Da; putative annotation: N/A; putative formula: C40H79N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327622 SCANS=6083 59.012699 374.0 71.012703 265.0 73.028397 14.0 83.012703 12.0 85.028503 16.0 87.007698 35.0 89.023399 583.0 95.012901 14.0 101.023499 394.0 113.023697 197.0 119.034302 265.0 131.0345 51.0 143.034607 111.0 149.045197 35.0 161.045303 162.0 179.055893 248.0 353.341614 39.0 460.322998 10.0 634.615479 167.0 796.669128 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327623 PEPMASS=345.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 133.9624 Da; putative annotation: N/A; putative formula: C2H2N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:5069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327623 SCANS=6084 59.012299 25.0 74.023102 15.0 78.9524 10.0 78.957497 185.0 79.955803 87.0 80.9636 126.0 96.967903 56.0 110.974098 97.0 125.999802 11.0 132.043701 25.0 134.045395 28.0 154.886993 44.0 160.037994 25.0 204.028397 69.0 210.999802 74.0 212.000397 999.0 213.004303 25.0 220.864304 11.0 226.010696 31.0 263.991913 11.0 264.090698 13.0 285.923889 17.0 303.898712 13.0 345.969696 31.0 346.052612 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327624 PEPMASS=421.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 162.0373 Da; putative annotation: N/A; putative formula: C5H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:3561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327624 SCANS=6085 31.3515 34.0 44.997898 46.0 59.013302 26.0 62.172798 39.0 79.956596 61.0 87.008102 73.0 96.960297 999.0 98.956398 62.0 101.023697 53.0 119.016899 90.0 138.970001 68.0 144.115494 23.0 150.972198 28.0 151.052399 38.0 156.221893 30.0 164.985901 25.0 182.075195 25.0 187.119293 28.0 187.9245 25.0 188.931503 40.0 232.032593 28.0 241.003296 435.0 242.005096 28.0 252.967194 24.0 259.012512 158.0 261.009094 41.0 274.316986 26.0 274.906586 40.0 283.09491 38.0 301.191711 26.0 313.171387 24.0 330.939514 44.0 331.943787 23.0 332.867004 28.0 333.136597 26.0 335.092194 25.0 337.104095 28.0 347.130096 31.0 360.160492 29.0 372.952515 31.0 377.184204 38.0 378.079407 25.0 383.318787 23.0 402.218201 31.0 402.966614 28.0 403.205902 36.0 404.979614 65.0 405.967499 29.0 420.224609 39.0 421.066589 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327625 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327625 SCANS=6086 57.0331 36.0 59.012501 999.0 61.987 65.0 71.012497 571.0 71.016197 42.0 72.991501 43.0 73.028099 257.0 78.957603 160.0 83.012398 149.0 85.028198 162.0 87.007401 336.0 89.023102 461.0 92.926903 40.0 95.012604 67.0 96.044296 110.0 96.9589 585.0 98.954399 38.0 99.007698 45.0 101.023201 440.0 111.007698 54.0 113.023201 388.0 119.033798 181.0 129.018204 34.0 131.033997 48.0 142.013794 34.0 143.034103 111.0 149.044601 39.0 161.044296 135.0 179.055298 124.0 180.911606 68.0 196.943604 38.0 210.904297 34.0 228.870499 102.0 246.883499 114.0 254.906494 34.0 262.054688 51.0 288.881714 98.0 302.898895 59.0 310.863586 156.0 314.874207 150.0 316.828491 52.0 316.875214 65.0 323.100006 165.0 341.109497 435.0 342.111908 83.0 364.787201 71.0 364.831085 37.0 370.870514 51.0 382.852997 105.0 383.122406 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327626 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:2618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327626 SCANS=6087 92.0261 34.0 93.034203 73.0 95.013603 28.0 108.021797 31.0 130.087402 45.0 131.090607 30.0 136.016495 61.0 137.0242 55.0 193.086899 999.0 313.258698 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327627 PEPMASS=939.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00585 Quercitrin (delta mass: 492.0903 Da; putative annotation: N/A; putative formula: C22H20O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:9606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327627 SCANS=6088 50.131302 38.0 55.625 47.0 59.152802 42.0 59.154301 47.0 61.836399 46.0 64.387802 52.0 71.3853 44.0 76.249298 48.0 79.439201 53.0 85.288696 44.0 86.368301 43.0 87.244202 46.0 91.616997 48.0 91.709999 52.0 100.257896 59.0 105.144997 50.0 113.817299 46.0 116.392899 45.0 124.457001 51.0 140.941101 54.0 151.003693 98.0 169.014099 217.0 178.998596 86.0 195.594101 58.0 199.775894 60.0 213.126801 55.0 219.461395 53.0 222.411606 60.0 225.931793 61.0 258.260712 50.0 300.027313 999.0 301.034698 810.0 302.0383 73.0 328.126404 71.0 437.310486 59.0 447.093414 277.0 450.965607 55.0 474.615112 54.0 491.082001 176.0 492.719513 61.0 557.401917 55.0 709.64978 62.0 771.021484 65.0 781.060974 63.0 796.229187 58.0 801.198486 61.0 933.44928 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327628 PEPMASS=404.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 175.0475 Da; putative annotation: N/A; putative formula: C6H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327628 SCANS=6089 78.713402 15.0 78.959099 96.0 96.969002 285.0 114.0131 42.0 128.036896 24.0 138.977997 112.0 174.040604 222.0 210.999893 383.0 229.012299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327629 PEPMASS=731.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 390.4294 Da; putative annotation: N/A; putative formula: C27H54N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:10968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327629 SCANS=6090 56.417702 42.0 58.953701 38.0 59.012901 52.0 66.078102 46.0 71.012901 189.0 72.362602 43.0 89.023399 498.0 90.026703 117.0 92.2201 255.0 96.719803 45.0 101.023598 209.0 113.024002 132.0 115.072899 45.0 119.034302 284.0 120.037498 77.0 129.016998 45.0 139.326996 57.0 140.0103 93.0 143.033798 133.0 160.331696 50.0 161.044495 129.0 179.054993 797.0 180.058701 162.0 181.059296 165.0 196.036194 53.0 253.216003 377.0 254.219406 224.0 255.231003 632.0 256.234711 448.0 269.246002 70.0 284.404999 57.0 295.262299 196.0 296.2659 157.0 297.2771 136.0 298.282715 75.0 341.106812 999.0 342.109985 580.0 343.110809 911.0 474.53421 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327630 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 190.0628 Da; putative annotation: N/A; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:8201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327630 SCANS=6091 57.033798 129.0 81.034103 79.0 85.0289 15.0 93.034302 16.0 107.050003 65.0 109.029503 27.0 121.029503 20.0 123.044998 101.0 133.029404 17.0 135.044998 38.0 147.044998 11.0 151.034698 16.0 151.039795 999.0 152.043198 115.0 163.039902 18.0 163.069107 12.0 163.076294 428.0 163.083405 12.0 164.079803 54.0 181.050903 11.0 193.087006 10.0 285.00351 39.0 328.992889 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327631 PEPMASS=499.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 290.3101 Da; putative annotation: N/A; putative formula: C20H38N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327631 SCANS=6092 71.012604 42.0 72.991798 12.0 83.012604 14.0 84.007896 32.0 84.020401 21.0 85.028297 682.0 86.031601 35.0 87.007401 13.0 89.023201 25.0 99.924698 16.0 101.0233 36.0 103.002602 20.0 103.038803 12.0 111.0075 19.0 113.0233 19.0 115.919701 11.0 116.927597 11.0 127.000198 17.0 129.018295 91.0 133.013199 51.0 147.029007 96.0 161.045197 15.0 175.039597 10.0 187.076401 17.0 191.019104 318.0 192.022598 21.0 193.050003 16.0 205.0354 13.0 209.029907 999.0 210.033203 73.0 211.035004 17.0 231.1026 43.0 243.968201 32.0 253.050903 54.0 263.129791 15.0 269.04599 84.0 270.048401 14.0 307.176514 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327632 PEPMASS=347.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 156.0034 Da; putative annotation: N/A; putative formula: C6H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_ESTDmix_ESTDmix-1ugmL_1_Rg80to1200-CE102040-root-S1_Run1054:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327632 SCANS=6093 85.029404 37.0 87.008698 72.0 111.008797 340.0 129.019302 28.0 133.014297 59.0 173.009094 31.0 173.502594 16.0 191.019699 999.0 191.0354 18.0 202.078796 173.0 202.095795 42.0 202.100601 24.0 202.107193 12.0 213.001694 18.0 242.9991 11.0 329.013 11.0 347.023285 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327633 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327633 SCANS=6094 55.676399 38.0 58.005699 47.0 59.013599 708.0 69.0345 53.0 71.013702 769.0 72.993401 35.0 73.029404 303.0 77.473801 34.0 79.213303 29.0 83.013603 160.0 85.029404 161.0 87.008598 59.0 89.024399 255.0 89.253899 29.0 95.013603 65.0 97.029404 353.0 99.008499 53.0 101.0242 712.0 113.024399 174.0 115.039597 83.0 119.0345 124.0 125.0243 45.0 143.022705 30.0 143.034302 163.0 161.045197 999.0 179.055695 475.0 209.968307 34.0 217.417496 90.0 220.539795 34.0 221.066406 251.0 263.076508 108.0 281.085999 64.0 304.911896 34.0 383.119598 374.0 503.166687 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327634 PEPMASS=211.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327634 SCANS=6095 59.012901 69.0 68.997299 61.0 71.012901 58.0 78.958 80.0 80.964302 538.0 81.0336 209.0 85.028603 71.0 90.985001 90.0 95.013 164.0 95.0494 127.0 96.959198 293.0 97.028603 115.0 99.007797 97.0 107.0494 72.0 108.020798 143.0 109.028999 116.0 111.007896 327.0 111.044403 63.0 113.023399 63.0 121.0289 84.0 123.008102 142.0 123.044403 999.0 123.055 84.0 123.080498 126.0 125.023598 214.0 125.060699 62.0 127.003304 168.0 137.023804 66.0 139.039703 116.0 149.023895 169.0 149.060104 106.0 151.003403 147.0 152.010895 247.0 152.982605 153.0 165.019302 87.0 167.000198 60.0 167.034195 517.0 167.070801 93.0 167.084198 125.0 167.1073 72.0 178.999298 57.0 182.993393 229.0 193.013397 297.0 196.001205 144.0 210.914001 114.0 210.991196 596.0 211.025406 997.0 211.061798 161.0 211.072998 115.0 211.098007 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327635 PEPMASS=488.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.925 Da; putative annotation: N/A; putative formula: C7H10O4P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327635 SCANS=6096 52.5784 13.0 57.033001 12.0 59.012402 84.0 71.012299 23.0 75.007301 38.0 85.027901 158.0 95.012199 75.0 99.007202 64.0 100.002197 13.0 101.117897 11.0 103.0019 56.0 110.939301 59.0 112.936203 101.0 113.022697 771.0 115.002296 13.0 117.017403 31.0 124.809196 11.0 129.017502 21.0 157.013199 14.0 175.022903 283.0 220.167297 13.0 286.9711 146.0 288.967987 280.0 322.9487 34.0 324.944885 999.0 325.947205 16.0 346.924408 11.0 381.103912 12.0 406.946411 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327636 PEPMASS=591.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:7863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327636 SCANS=6097 173.531403 10.0 173.551193 14.0 206.9935 16.0 208.000504 20.0 222.016495 15.0 223.024002 37.0 367.066711 25.0 370.053314 19.0 385.077209 999.0 386.080292 64.0 399.09259 61.0 576.111877 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327637 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D10:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327637 SCANS=6098 51.6376 61.0 55.423302 64.0 59.013199 662.0 71.013298 94.0 72.992401 99.0 74.405403 56.0 83.049896 999.0 83.059898 59.0 85.028702 78.0 99.0457 75.0 101.060699 118.0 103.004097 92.0 105.427902 61.0 113.060898 130.0 128.517899 63.0 129.019806 70.0 139.076508 71.0 145.050797 668.0 152.710297 64.0 219.087601 105.0 219.175995 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327638 PEPMASS=699.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 388.2094 Da; putative annotation: N/A; putative formula: C19H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_GA11_01_3302:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327638 SCANS=6099 89.026802 42.0 135.046906 139.0 149.045105 999.0 161.024399 23.0 179.038895 78.0 311.077087 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327639 PEPMASS=357.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z,12Z)-6,8-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_BA2_01_3244:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327639 SCANS=6100 129.059601 234.0 155.069 158.0 163.151199 250.0 275.193207 47.0 293.216797 96.0 311.223114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327640 PEPMASS=661.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylleucylalanylserine (delta mass: 331.1704 Da; putative annotation: N/A; putative formula: C19H26NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3038:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327640 SCANS=6101 77.903702 17.0 88.043404 35.0 138.087402 28.0 145.060806 37.0 152.069901 87.0 152.9422 11.0 154.092194 46.0 157.054993 30.0 172.097305 42.0 173.098099 31.0 185.132401 22.0 190.895401 13.0 211.109497 76.0 214.158005 155.0 223.092407 30.0 246.989105 16.0 256.164795 52.0 268.174011 26.0 296.149902 47.0 297.738586 12.0 299.793396 33.0 299.890991 28.0 300.155701 999.0 312.156708 30.0 330.166901 940.0 333.514587 14.0 499.194489 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327641 PEPMASS=449.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Madurastatin B2 (delta mass: 225.0597 Da; putative annotation: N/A; putative formula: C5H11N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327641 SCANS=6102 128.6129 15.0 136.034805 17.0 137.023895 59.0 150.054596 111.0 162.055099 512.0 163.062897 34.0 170.111496 13.0 176.035904 48.0 180.063095 42.0 194.044205 267.0 206.043396 23.0 224.057602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327642 PEPMASS=627.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 314.2192 Da; putative annotation: N/A; putative formula: C18H35PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_BC8_01_3262:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327642 SCANS=6103 148.061493 10.0 179.106903 121.0 245.154007 112.0 311.205688 99.0 313.217987 999.0 314.226196 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327643 PEPMASS=857.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid (delta mass: 390.1953 Da; putative annotation: N/A; putative formula: C17H26N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327643 SCANS=6104 85.028603 22.0 87.011101 19.0 95.012703 24.0 97.064102 11.0 101.026199 11.0 113.023697 191.0 115.0093 11.0 117.016098 34.0 133.0681 15.0 141.091797 16.0 143.423401 11.0 148.035599 10.0 157.012695 10.0 157.063004 12.0 161.096802 44.0 171.083893 10.0 173.095795 94.0 175.022293 157.0 185.095901 33.0 217.081802 11.0 247.093903 46.0 248.082504 40.0 255.140198 11.0 275.070007 25.0 276.078186 746.0 277.083496 13.0 291.101807 243.0 327.18689 37.0 345.201111 27.0 359.185608 38.0 371.175812 20.0 389.196899 999.0 390.198212 116.0 466.086914 14.0 466.772186 11.0 467.13501 334.0 468.135101 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327644 PEPMASS=775.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040"" (delta mass: 406.0569 Da; putative annotation: N/A; putative formula: C15H18O11S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3239:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327644 SCANS=6105 106.413498 27.0 106.465202 81.0 190.997696 145.0 192.002304 39.0 206.020706 272.0 207.030899 696.0 210.034302 68.0 369.085388 999.0 370.094208 128.0 371.085114 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327645 PEPMASS=189.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B6_598:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327645 SCANS=6106 58.005199 19.0 59.0131 422.0 71.013199 238.0 72.992401 16.0 89.023903 268.0 91.039597 999.0 96.992599 63.0 99.0084 13.0 110.975899 15.0 115.003403 134.0 117.357697 10.0 145.050598 17.0 160.348907 12.0 160.415695 10.0 189.040405 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327646 PEPMASS=570.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 358.0899 Da; putative annotation: N/A; putative formula: C15H18O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327646 SCANS=6107 51.2327 15.0 52.029301 19.0 64.505096 19.0 79.957001 32.0 80.965202 34.0 92.0625 36.0 98.340897 18.0 127.427399 19.0 141.255707 20.0 142.622101 22.0 160.564896 19.0 211.981705 28.0 211.985992 17.0 212.002304 999.0 220.8974 19.0 459.989502 28.0 502.758392 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327647 PEPMASS=590.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 378.1552 Da; putative annotation: N/A; putative formula: C18H18N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327647 SCANS=6108 50.335602 13.0 51.23 11.0 52.101398 12.0 58.115501 13.0 58.974899 13.0 63.584301 14.0 64.359497 12.0 70.059097 13.0 79.957199 31.0 80.964897 34.0 102.5802 13.0 115.479599 14.0 142.045807 15.0 153.577194 17.0 211.981201 23.0 211.986099 17.0 212.002197 999.0 212.022903 36.0 213.0056 18.0 213.998901 24.0 259.436615 16.0 590.276611 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327648 PEPMASS=677.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 174.0998 Da; putative annotation: N/A; putative formula: C9H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327648 SCANS=6109 53.9105 28.0 55.303299 24.0 56.148602 25.0 59.013599 54.0 60.769299 25.0 71.013603 123.0 73.029297 138.0 82.115997 28.0 83.013603 42.0 87.0084 89.0 89.024399 175.0 97.029198 84.0 101.0243 422.0 113.024696 54.0 113.414803 29.0 115.040802 48.0 119.034897 92.0 127.0149 174.0 129.030701 44.0 131.081299 38.0 143.034805 156.0 154.996002 156.0 161.045395 999.0 173.019897 232.0 173.092896 924.0 179.056107 443.0 221.065704 258.0 263.076904 93.0 281.088715 107.0 341.109894 58.0 350.91391 33.0 383.118805 419.0 425.13269 84.0 493.115814 43.0 509.309113 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327649 PEPMASS=501.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 278.0654 Da; putative annotation: N/A; putative formula: C12H22O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327649 SCANS=6110 50.805698 17.0 54.098801 15.0 66.187302 20.0 71.013 84.0 75.061401 16.0 82.974503 19.0 93.033897 64.0 96.959503 20.0 104.831902 18.0 110.854599 16.0 115.002899 64.0 121.0289 170.0 125.922699 17.0 135.044403 31.0 149.023605 330.0 152.010803 36.0 163.039703 52.0 164.047302 230.0 165.018707 38.0 179.070908 88.0 193.013504 140.0 205.049393 21.0 208.037704 341.0 216.567398 32.0 216.576508 45.0 217.610306 19.0 223.061005 999.0 243.570908 17.0 243.882797 18.0 271.623413 18.0 303.477814 22.0 430.601105 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327650 PEPMASS=719.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 378.0956 Da; putative annotation: N/A; putative formula: C21H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327650 SCANS=6111 50.823002 25.0 51.290199 26.0 53.780701 31.0 56.274502 28.0 56.294899 29.0 59.012901 177.0 64.432602 23.0 69.9496 31.0 71.012901 169.0 77.434196 25.0 79.175598 25.0 86.579399 31.0 89.023399 222.0 101.023201 66.0 101.9795 27.0 112.166603 29.0 113.023499 81.0 113.067802 26.0 114.386497 29.0 119.034302 88.0 156.855301 26.0 162.921295 28.0 168.174698 24.0 173.285507 23.0 175.023499 39.0 179.055496 134.0 197.262207 27.0 215.031906 188.0 216.268799 71.0 216.276794 59.0 289.67749 29.0 310.069611 27.0 317.634796 35.0 326.580414 30.0 327.060394 29.0 332.326599 32.0 341.109314 999.0 377.085388 567.0 483.366913 26.0 510.913788 31.0 560.829102 30.0 575.401001 29.0 610.134583 26.0 652.896973 28.0 654.524109 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327651 PEPMASS=877.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 716.3657 Da; putative annotation: N/A; putative formula: C53H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327651 SCANS=6112 65.0867 16.0 71.013 939.0 72.992302 17.0 73.028702 238.0 75.007896 17.0 81.033699 16.0 83.013 139.0 85.028702 393.0 86.000198 16.0 87.008003 104.0 89.023697 694.0 95.013199 102.0 97.028801 65.0 99.008003 153.0 101.023697 959.0 111.008102 83.0 112.0159 63.0 113.023697 999.0 119.034302 390.0 124.015999 136.0 125.023804 189.0 129.018799 96.0 131.034393 102.0 137.023804 19.0 139.039505 18.0 141.018799 32.0 143.0345 199.0 149.0457 16.0 155.034393 16.0 159.029404 81.0 161.045105 329.0 179.055893 97.0 185.0457 15.0 203.056 18.0 217.583099 28.0 221.066803 138.0 303.509186 31.0 449.289795 32.0 467.302185 228.0 547.32959 34.0 557.311523 16.0 563.325317 23.0 575.322083 83.0 610.203979 16.0 611.344177 179.0 629.355591 541.0 671.368591 24.0 773.399597 449.0 791.409973 547.0 833.420471 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327652 PEPMASS=483.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 142.0739 Da; putative annotation: N/A; putative formula: C6H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327652 SCANS=6113 59.012699 158.0 62.2295 63.0 66.008003 55.0 71.012703 140.0 72.239304 54.0 73.399399 52.0 73.9618 55.0 83.012703 189.0 87.0075 84.0 89.023201 243.0 93.006203 58.0 96.959 60.0 101.023201 98.0 102.271004 58.0 103.169403 51.0 108.029404 50.0 113.023201 323.0 115.075302 528.0 119.034302 79.0 120.586304 54.0 129.476501 61.0 143.0336 131.0 151.237305 59.0 161.044296 117.0 179.055099 208.0 219.616501 88.0 235.529694 63.0 258.236786 59.0 303.513397 73.0 323.098114 392.0 324.516113 56.0 334.347504 61.0 341.10791 999.0 439.180695 101.0 444.094299 64.0 470.116302 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327653 PEPMASS=919.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 758.4486 Da; putative annotation: N/A; putative formula: C57H58O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327653 SCANS=6114 71.012901 542.0 72.992302 26.0 73.028603 176.0 81.0336 14.0 83.012802 60.0 85.028603 231.0 87.007896 102.0 89.023499 360.0 95.013 53.0 97.028603 49.0 99.007896 68.0 101.023598 624.0 103.039299 82.0 111.007896 54.0 112.016098 16.0 113.023598 546.0 115.0392 27.0 115.075699 999.0 119.034203 225.0 124.0159 72.0 125.023804 97.0 127.039497 53.0 129.018707 38.0 129.0914 49.0 131.034195 35.0 141.0186 40.0 142.026596 43.0 143.034393 196.0 145.050705 27.0 159.029495 65.0 161.044907 222.0 163.060699 39.0 172.228104 16.0 179.055801 41.0 205.071793 15.0 247.082504 33.0 403.075195 16.0 449.291504 33.0 467.301086 148.0 563.324097 17.0 575.320923 18.0 593.334473 15.0 595.348083 14.0 611.344971 293.0 613.358826 38.0 629.355286 458.0 715.967102 15.0 757.403381 655.0 775.414673 416.0 873.487671 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327654 PEPMASS=401.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.0164 Da; putative annotation: N/A; putative formula: C9H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327654 SCANS=6115 52.847 41.0 53.7159 43.0 57.0336 73.0 58.384399 47.0 66.750198 44.0 70.6446 44.0 85.028503 999.0 86.804604 42.0 93.033501 56.0 108.971199 52.0 109.028603 172.0 111.0075 50.0 111.216698 45.0 120.014603 45.0 121.028503 45.0 122.999702 50.0 128.034302 58.0 129.018402 178.0 137.023499 396.0 147.029297 157.0 165.018707 65.0 181.013702 229.0 191.019104 806.0 209.008301 935.0 209.029205 381.0 218.348694 90.0 227.104095 65.0 280.27951 48.0 303.497711 88.0 369.610107 49.0 401.036407 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327655 PEPMASS=793.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 602.1258 Da; putative annotation: N/A; putative formula: C25H18N10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327655 SCANS=6116 56.041801 37.0 57.0336 49.0 59.938202 35.0 68.668701 35.0 75.755096 39.0 80.992699 40.0 85.028397 999.0 85.031197 61.0 91.206299 34.0 119.216904 37.0 129.018494 130.0 132.364395 39.0 147.0289 269.0 163.684998 39.0 179.785904 43.0 191.018997 890.0 209.029495 292.0 213.001099 272.0 221.347397 37.0 231.011902 100.0 256.183594 44.0 278.763092 44.0 296.1633 42.0 303.511292 47.0 363.070587 52.0 385.077789 144.0 396.322693 40.0 407.059387 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327656 PEPMASS=585.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 394.1153 Da; putative annotation: N/A; putative formula: C25H20N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327656 SCANS=6117 55.3801 48.0 57.033501 68.0 59.733601 42.0 60.055199 46.0 70.223602 42.0 73.507202 47.0 83.2229 47.0 85.028397 999.0 85.031197 53.0 102.866402 41.0 104.3125 45.0 107.560997 45.0 123.485901 48.0 125.023598 188.0 129.018295 173.0 135.044098 62.0 147.029007 109.0 179.033905 216.0 191.018906 673.0 208.990707 128.0 209.029495 125.0 213.648102 51.0 217.266205 131.0 258.814789 44.0 300.993591 50.0 303.507599 103.0 342.853607 55.0 371.043915 120.0 497.0755 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327657 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327657 SCANS=6118 59.013599 126.0 71.013802 118.0 72.993103 206.0 73.029503 44.0 75.008698 110.0 81.070999 12.0 85.029404 138.0 87.008698 94.0 89.024399 125.0 95.013802 28.0 99.008698 30.0 99.081596 19.0 101.024399 67.0 103.0037 165.0 103.040199 17.0 113.024399 509.0 115.003502 27.0 117.019302 29.0 129.019302 42.0 131.035004 76.0 133.014297 52.0 143.071304 87.0 157.014099 48.0 163.024994 21.0 175.024796 130.0 193.0354 247.0 301.092987 23.0 319.103607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327658 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327658 SCANS=6119 54.2141 35.0 55.537399 34.0 55.830601 41.0 56.4137 37.0 57.034302 66.0 59.013599 257.0 71.013496 54.0 72.992699 42.0 75.008698 247.0 84.894096 44.0 85.029503 337.0 87.008698 82.0 89.0242 85.0 90.712097 41.0 92.062401 112.0 95.013702 139.0 99.008698 166.0 101.282799 42.0 103.003502 69.0 113.0243 999.0 115.003998 50.0 117.019203 110.0 129.019302 55.0 145.061996 55.0 153.989594 41.0 161.060593 713.0 164.071594 85.0 175.024597 117.0 240.147507 47.0 257.082092 207.0 269.17691 41.0 294.937012 47.0 336.972687 93.0 337.039215 99.0 337.091888 167.0 337.157013 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327659 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CC4T2:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327659 SCANS=6120 110.024002 63.0 143.033295 116.0 200.054901 154.0 210.947403 140.0 243.061295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327660 PEPMASS=530.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 332.2055 Da; putative annotation: N/A; putative formula: C24H29O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327660 SCANS=6121 81.032898 58.0 82.028099 344.0 84.043701 46.0 85.027802 39.0 92.048897 53.0 94.028099 104.0 98.059502 16.0 100.038803 15.0 101.070396 31.0 107.036003 38.0 108.0439 795.0 109.027802 22.0 110.023201 31.0 110.059502 50.0 110.983498 13.0 112.038803 245.0 124.038803 69.0 126.054497 46.0 129.065506 47.0 134.023193 15.0 136.038895 999.0 154.049698 10.0 161.0345 13.0 198.039795 205.0 285.099396 16.0 331.104889 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327661 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0616 Da; putative annotation: N/A; putative formula: C9H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327661 SCANS=6122 134.036407 30.0 149.059799 24.0 178.026199 33.0 193.049698 999.0 193.068695 17.0 193.081696 13.0 194.052902 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327662 PEPMASS=180.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminosalicylic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327662 SCANS=6123 59.013 41.0 71.013199 33.0 89.024101 18.0 90.997803 17.0 92.919601 63.0 92.993401 123.0 101.0243 11.0 107.037498 12.0 108.045303 999.0 109.048698 57.0 112.985603 86.0 119.050102 11.0 134.988007 44.0 135.044998 14.0 135.056305 47.0 136.040695 21.0 136.909897 28.0 136.983505 372.0 137.060501 21.0 150.954102 14.0 152.035202 869.0 152.917603 81.0 153.038803 60.0 163.040298 28.0 180.030304 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327663 PEPMASS=167.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxybenzaldehyde (delta mass: 46.0133 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327663 SCANS=6124 80.051697 143.0 91.019402 153.0 92.028099 999.0 93.030403 309.0 108.019302 56.0 120.020103 234.0 121.0289 979.0 149.0242 848.0 167.062607 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327664 PEPMASS=270.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 68.011 Da; putative annotation: N/A; putative formula: CN4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327664 SCANS=6125 64.8965 13.0 75.008499 53.0 82.029701 61.0 86.468803 12.0 107.455803 12.0 114.056396 23.0 116.411301 13.0 125.440697 12.0 126.020302 13.0 129.487503 14.0 131.241196 12.0 146.3573 14.0 149.939301 13.0 150.092606 38.0 161.917496 12.0 166.331497 10.0 194.082703 16.0 202.078705 999.0 203.082504 152.0 226.109207 94.0 252.088394 38.0 270.098785 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327665 PEPMASS=557.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 193.0312 Da; putative annotation: N/A; putative formula: C8H7N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D41_NEG:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327665 SCANS=6126 55.139599 58.0 58.977798 57.0 93.033798 276.0 94.0373 144.0 99.008003 160.0 99.348602 57.0 100.601601 64.0 112.987 87.0 113.683998 74.0 116.094803 56.0 118.900703 65.0 129.0121 407.0 130.015198 93.0 133.028503 120.0 142.997299 246.0 144.0009 80.0 148.779495 105.0 148.797699 99.0 148.808197 61.0 148.816605 68.0 154.828705 66.0 161.585999 59.0 173.008194 107.0 193.080597 76.0 194.977905 70.0 206.027298 473.0 207.030899 363.0 223.053604 999.0 224.057098 583.0 229.180496 64.0 243.112793 73.0 244.115097 77.0 249.031799 77.0 267.51239 55.0 283.605988 70.0 286.1185 170.0 287.122192 472.0 320.105988 139.0 321.109009 180.0 330.105988 73.0 331.110199 76.0 364.095215 211.0 365.099213 610.0 384.057098 70.0 548.68158 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327666 PEPMASS=425.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:3241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327666 SCANS=6127 93.033096 20.0 106.041 63.0 107.048698 25.0 138.031006 10.0 147.080307 433.0 150.031097 178.0 175.075302 33.0 182.020996 139.0 191.070602 372.0 219.065704 82.0 295.207092 37.0 339.196594 76.0 357.207092 999.0 425.123413 31.0 425.194489 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327667 PEPMASS=375.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327667 SCANS=6128 72.555 11.0 83.625198 11.0 102.8386 11.0 123.0439 85.0 147.044693 19.0 149.023102 27.0 174.956894 12.0 177.054504 21.0 187.651703 13.0 191.034195 247.0 209.045105 15.0 221.045395 13.0 221.117996 32.0 245.118103 25.0 263.128296 116.0 289.108307 62.0 307.118591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327668 PEPMASS=371.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327668 SCANS=6129 55.022499 42.0 57.0331 118.0 57.2617 35.0 59.012402 584.0 73.880699 49.0 79.495598 36.0 83.048698 908.0 93.033203 113.0 99.043701 299.0 109.028 116.0 121.028099 999.0 133.353302 47.0 137.815704 43.0 147.044006 69.0 149.059601 682.0 179.070404 56.0 189.091202 403.0 192.988098 47.0 205.086502 518.0 222.228104 61.0 239.326508 43.0 249.1129 135.0 266.988098 44.0 311.128906 735.0 371.149414 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327669 PEPMASS=525.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 350.1008 Da; putative annotation: N/A; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:3421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327669 SCANS=6130 51.726501 12.0 57.0331 43.0 58.257 16.0 59.012501 153.0 67.017303 14.0 71.012497 112.0 72.991798 20.0 73.027901 22.0 73.951599 13.0 75.007401 41.0 78.568298 15.0 85.028 242.0 87.007301 57.0 89.023003 14.0 93.032997 80.0 95.012398 74.0 99.007301 68.0 102.504799 15.0 103.002098 32.0 113.022903 182.0 115.0019 21.0 115.2798 16.0 117.017998 59.0 118.617302 14.0 129.017502 19.0 134.035904 163.0 149.059601 141.0 160.015594 358.0 173.0448 52.0 175.024796 45.0 175.039093 999.0 191.612 17.0 193.049606 141.0 259.992004 15.0 334.069885 20.0 349.092896 236.0 432.9552 16.0 505.619812 16.0 525.125671 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327670 PEPMASS=485.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 290.0615 Da; putative annotation: N/A; putative formula: C15H14O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327670 SCANS=6131 55.639198 14.0 57.033199 18.0 59.012402 80.0 61.9869 150.0 71.012398 109.0 72.9916 44.0 75.007301 435.0 78.225998 16.0 85.028297 41.0 87.007301 102.0 89.023102 59.0 92.176003 34.0 99.007301 64.0 101.022797 18.0 103.002197 16.0 105.017899 32.0 105.697304 20.0 112.374397 17.0 112.984299 180.0 113.023102 80.0 117.017998 25.0 129.018097 217.0 129.974503 70.0 130.021103 16.0 154.995697 22.0 159.0289 41.0 165.039505 268.0 177.039093 35.0 180.9729 28.0 195.050293 999.0 196.053406 91.0 217.031998 33.0 233.026199 26.0 248.960999 35.0 250.018494 83.0 267.072693 178.0 268.076385 30.0 280.029205 71.0 289.052612 35.0 383.08139 22.0 442.001312 29.0 485.111511 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327671 PEPMASS=813.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 472.0843 Da; putative annotation: N/A; putative formula: C24H16N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327671 SCANS=6132 59.012402 158.0 61.3349 14.0 61.987 100.0 67.037598 15.0 71.012398 157.0 71.124603 13.0 76.387299 15.0 85.027901 25.0 87.0075 28.0 89.023003 301.0 92.176697 50.0 96.384903 14.0 96.958801 99.0 101.022903 107.0 113.023201 87.0 118.964897 130.0 119.033699 136.0 128.948593 28.0 128.958405 999.0 128.968506 20.0 129.962204 16.0 129.974594 63.0 130.106506 18.0 131.033203 18.0 132.981094 33.0 135.116394 17.0 161.044495 33.0 165.039703 25.0 168.026398 18.0 179.054993 124.0 202.987106 28.0 231.180695 17.0 258.797485 16.0 308.104004 17.0 341.108795 820.0 341.151398 30.0 342.113403 80.0 387.114197 146.0 425.068787 263.0 426.071289 47.0 471.0755 36.0 495.096588 17.0 750.107483 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327672 PEPMASS=677.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Docosahexanoic acid (delta mass: 350.2178 Da; putative annotation: N/A; putative formula: C15H26N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:11656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327672 SCANS=6133 57.032902 11.0 59.012402 190.0 66.125702 10.0 67.053703 14.0 76.013 16.0 83.048203 10.0 107.084801 24.0 117.068901 16.0 119.084198 15.0 121.100403 33.0 133.1008 22.0 135.115799 35.0 149.131302 15.0 161.131607 13.0 163.074799 14.0 163.147705 14.0 175.146301 18.0 177.090302 15.0 177.162598 33.0 189.162994 12.0 191.178604 22.0 229.194901 92.0 249.184494 23.0 283.240906 547.0 284.243286 18.0 301.980804 12.0 309.221588 12.0 327.230988 999.0 328.234406 18.0 606.950623 10.0 677.449829 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327673 PEPMASS=570.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 395.9274 Da; putative annotation: N/A; putative formula: C11H8O10S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327673 SCANS=6134 57.567699 14.0 59.012299 82.0 71.012199 16.0 75.007103 33.0 85.027901 145.0 87.007103 21.0 95.0121 49.0 99.007103 45.0 100.900497 14.0 103.0019 43.0 110.939201 59.0 112.936302 94.0 113.013603 36.0 113.022598 711.0 117.017998 25.0 129.016693 16.0 141.0159 20.0 162.5849 15.0 175.022797 301.0 178.898895 22.0 219.712402 19.0 241.007202 16.0 252.125793 15.0 286.971191 145.0 288.967499 267.0 289.970612 14.0 322.949585 31.0 324.944885 999.0 325.947296 25.0 346.925598 33.0 406.945496 383.0 413.840607 29.0 418.595215 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327674 PEPMASS=621.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 294.0583 Da; putative annotation: N/A; putative formula: C8H10N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:7876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327674 SCANS=6135 50.009899 45.0 51.1297 45.0 59.013199 69.0 61.1516 44.0 61.989101 51.0 63.097301 44.0 70.823601 53.0 73.403198 47.0 75.8815 53.0 78.092102 51.0 82.722702 49.0 83.049797 528.0 89.024002 79.0 101.024597 51.0 109.029602 224.0 111.144897 46.0 114.317101 50.0 119.0504 89.0 121.029404 525.0 121.635696 56.0 125.024399 171.0 126.8424 56.0 135.045197 53.0 147.045502 160.0 147.865204 49.0 153.805695 53.0 169.014008 313.0 179.071503 99.0 182.688797 57.0 193.306793 65.0 203.713501 56.0 205.0867 999.0 206.090393 129.0 227.939804 56.0 235.223801 58.0 236.914597 52.0 242.567795 63.0 275.020386 70.0 300.998688 144.0 327.123596 245.0 427.844604 67.0 498.000305 53.0 621.182373 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327675 PEPMASS=359.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.1442 Da; putative annotation: N/A; putative formula: C11H21O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_2:scan:5450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327675 SCANS=6136 57.033501 53.0 59.012798 28.0 71.012901 15.0 75.007599 11.0 83.012703 19.0 84.0205 26.0 85.028397 999.0 85.042297 17.0 86.031601 24.0 87.007599 15.0 96.008003 32.0 103.002602 21.0 111.007599 41.0 113.0345 26.0 114.018501 50.0 115.002403 14.0 123.055298 12.0 127.050301 12.0 128.034195 16.0 129.018204 113.0 129.102203 32.0 131.044998 55.0 147.028702 187.0 161.044296 14.0 167.032196 39.0 167.048706 22.0 173.007996 24.0 179.055099 114.0 187.1082 16.0 191.018799 241.0 209.029404 179.0 209.092499 16.0 210.076096 22.0 213.087997 15.0 226.118698 37.0 227.102905 21.0 254.986404 11.0 282.072601 27.0 324.119385 33.0 341.108002 11.0 341.146912 69.0 359.063507 29.0 359.153015 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327676 PEPMASS=931.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2,3,4'-Trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanedioic acid (delta mass: 401.2473 Da; putative annotation: N/A; putative formula: C19H31N9O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8506:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327676 SCANS=6137 162.0177 18.0 176.035507 19.0 205.076202 18.0 219.092896 11.0 231.051895 11.0 245.072693 16.0 249.065903 30.0 382.196411 15.0 400.214111 66.0 426.230988 35.0 442.253815 18.0 450.22879 13.0 468.239014 186.0 469.245209 15.0 486.252197 357.0 487.25061 19.0 512.230103 22.0 530.166687 33.0 530.240173 999.0 531.244629 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327677 PEPMASS=456.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Met-Glu (delta mass: 179.0788 Da; putative annotation: N/A; putative formula: C6H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_D9_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327677 SCANS=6138 92.049301 61.0 120.044403 10.0 128.034302 27.0 147.055496 99.0 148.039597 327.0 189.102905 103.0 197.071594 14.0 215.082504 40.0 233.093307 208.0 259.072906 83.0 277.083588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327678 PEPMASS=381.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Gibberellic acid - 40.0 eV (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_1_neg:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327678 SCANS=6139 51.708698 24.0 55.839802 20.0 64.703903 21.0 67.3461 31.0 71.050102 125.0 78.9589 55.0 83.050102 121.0 85.270798 23.0 91.458801 39.0 110.025902 28.0 143.086594 999.0 205.102798 54.0 221.133896 199.0 227.086304 30.0 227.108002 112.0 239.144501 198.0 345.133911 398.0 371.699707 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327679 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run57:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327679 SCANS=6140 119.050301 13.0 151.003693 74.0 177.019394 12.0 271.060913 999.0 313.071808 12.0 316.048889 11.0 433.1138 377.0 433.24411 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327680 PEPMASS=475.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 148.1818 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:12521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327680 SCANS=6141 53.024799 45.0 61.721401 46.0 69.346001 55.0 69.780998 44.0 71.013298 64.0 83.049797 189.0 89.024002 89.0 121.029404 219.0 125.024399 55.0 125.717903 53.0 131.046204 52.0 147.0448 93.0 151.003204 77.0 155.530197 58.0 158.9785 89.0 169.014206 126.0 173.511795 60.0 179.071106 76.0 205.086594 732.0 223.002594 61.0 254.768295 62.0 276.203003 58.0 301.035004 274.0 324.106415 136.0 325.108887 84.0 327.12381 999.0 327.233185 60.0 361.187012 73.0 413.306213 160.0 475.305908 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327681 PEPMASS=597.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.8611 Da; putative annotation: N/A; putative formula: C4H3NS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327681 SCANS=6142 50.7957 32.0 59.012402 207.0 66.221298 76.0 66.223099 329.0 71.012398 43.0 72.474602 30.0 89.022903 165.0 100.955101 30.0 101.023003 183.0 113.022797 47.0 114.346603 32.0 119.033501 77.0 119.487503 30.0 120.575203 32.0 121.812798 31.0 125.028099 32.0 142.666397 32.0 143.033997 36.0 149.284698 32.0 159.056198 35.0 161.0439 42.0 169.044296 40.0 174.997803 32.0 179.054901 306.0 179.482605 35.0 188.253006 32.0 191.472504 33.0 196.914795 32.0 225.413605 35.0 272.213196 36.0 281.247894 35.0 283.265198 52.0 326.9711 36.0 341.108398 999.0 342.111298 49.0 347.872986 33.0 523.362488 67.0 537.509399 127.0 595.304016 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327682 PEPMASS=404.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 225.0398 Da; putative annotation: N/A; putative formula: C9H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:7324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327682 SCANS=6143 51.0583 57.0 52.2757 55.0 52.447399 54.0 59.0126 468.0 61.987 68.0 67.349098 432.0 71.012703 149.0 73.713203 65.0 76.676498 52.0 81.057999 52.0 84.774101 54.0 89.0233 999.0 96.926697 81.0 98.023804 82.0 100.039398 421.0 101.023399 131.0 107.577499 60.0 108.901001 281.0 113.023499 118.0 119.034203 130.0 124.039597 63.0 126.620003 58.0 128.0345 891.0 135.041397 56.0 142.050003 102.0 143.034302 68.0 148.547897 58.0 161.044907 125.0 179.055496 390.0 188.055603 108.0 221.065903 73.0 231.109802 66.0 253.888504 58.0 269.880402 62.0 330.290802 62.0 354.628204 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327683 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 666.2233 Da; putative annotation: N/A; putative formula: C25H38N4O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_4_HILICneg:scan:14003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327683 SCANS=6144 71.014 163.0 73.029701 209.0 83.014297 43.0 85.029602 42.0 89.024597 196.0 97.0298 184.0 100.537697 23.0 101.024597 425.0 101.034698 40.0 113.024597 135.0 115.040604 44.0 119.035797 107.0 125.025497 28.0 143.035797 113.0 161.045898 999.0 179.056198 356.0 221.067307 404.0 248.247498 26.0 263.078308 96.0 281.08609 138.0 341.109192 238.0 356.584686 25.0 383.119598 279.0 425.131195 109.0 672.926819 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327684 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327684 SCANS=6145 51.723099 16.0 58.005199 17.0 59.013199 204.0 64.193298 16.0 71.013397 350.0 73.028999 44.0 79.530701 18.0 83.203796 17.0 85.029297 48.0 87.008698 33.0 89.0242 621.0 99.008499 19.0 101.024399 461.0 113.024399 209.0 119.034897 283.0 121.593597 16.0 125.024399 39.0 131.035202 62.0 138.180496 17.0 143.035294 90.0 149.045807 36.0 161.024307 49.0 161.045593 232.0 179.056107 999.0 221.066696 207.0 242.022903 19.0 266.69809 19.0 277.128815 114.0 281.088013 21.0 323.101593 19.0 341.108002 34.0 439.182404 941.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327685 PEPMASS=735.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 114.0118 Da; putative annotation: N/A; putative formula: CH2N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-14-Neg_01_5828:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327685 SCANS=6146 95.013802 49.0 99.007103 41.0 103.003502 26.0 112.015099 22.0 113.0233 279.0 114.0252 41.0 115.002998 19.0 118.025299 26.0 125.021797 26.0 127.0345 26.0 131.036606 21.0 134.415802 17.0 157.012695 15.0 175.022995 49.0 193.034698 209.0 235.045105 23.0 236.0495 23.0 237.050797 15.0 255.029297 29.0 268.034698 17.0 269.042786 330.0 269.068115 21.0 270.050903 36.0 307.069 23.0 327.958496 26.0 343.114197 16.0 350.957611 15.0 351.055603 999.0 351.121399 19.0 352.058594 211.0 352.661285 15.0 353.058594 70.0 620.688416 16.0 621.107727 794.0 621.351013 15.0 621.448792 16.0 621.552917 21.0 621.643799 16.0 621.734009 16.0 621.821228 23.0 621.927185 22.0 621.996216 19.0 622.044983 16.0 622.112183 343.0 622.495728 16.0 623.112122 58.0 624.114075 23.0 639.139282 15.0 667.05011 20.0 691.075928 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327686 PEPMASS=717.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 538.1696 Da; putative annotation: N/A; putative formula: C26H34O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327686 SCANS=6147 59.0098 70.0 59.012501 849.0 67.017097 65.0 68.996803 122.0 69.032997 70.0 69.223198 63.0 71.012497 617.0 73.028 92.0 89.023003 424.0 93.033401 82.0 95.012199 70.0 95.048798 67.0 99.662399 66.0 101.023102 460.0 108.020699 92.0 113.022797 235.0 119.033302 209.0 121.027603 135.0 122.0354 237.0 123.043701 711.0 132.667099 62.0 151.038696 999.0 161.043793 153.0 164.664993 79.0 179.054901 497.0 221.065002 260.0 223.059998 190.0 237.069305 73.0 291.086304 64.0 310.812195 73.0 393.116089 95.0 403.124115 390.0 565.178406 104.0 717.225403 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327687 PEPMASS=710.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 531.4649 Da; putative annotation: N/A; putative formula: C34H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:8315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327687 SCANS=6148 51.3237 48.0 54.8176 53.0 54.9025 49.0 55.017601 49.0 59.0126 999.0 66.798698 44.0 69.423698 53.0 70.043999 55.0 71.012497 599.0 71.727203 58.0 72.991898 50.0 85.028099 65.0 87.987801 54.0 89.023102 375.0 101.023102 301.0 113.022797 193.0 119.033401 278.0 179.054596 74.0 225.221298 84.0 271.227203 58.0 372.270111 70.0 530.457214 401.0 548.467224 188.0 710.516785 407.0 710.634827 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327688 PEPMASS=717.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 390.1878 Da; putative annotation: N/A; putative formula: C23H26N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:10528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327688 SCANS=6149 58.976601 52.0 59.013199 69.0 62.198002 47.0 63.602001 47.0 69.890198 50.0 75.1446 61.0 76.989197 52.0 78.069397 52.0 78.316902 54.0 83.049896 180.0 83.114304 65.0 89.024002 61.0 92.279198 59.0 110.045403 58.0 112.985901 81.0 121.029503 247.0 139.272003 58.0 153.306396 57.0 165.128296 146.0 183.138794 228.0 191.903107 67.0 200.905106 60.0 203.071594 86.0 205.086899 388.0 206.090607 110.0 222.259796 66.0 227.128906 380.0 239.9375 65.0 261.960114 59.0 293.042206 63.0 301.510193 65.0 327.123688 999.0 328.127289 213.0 409.257294 63.0 505.51889 67.0 535.879822 67.0 644.542175 65.0 671.755798 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327689 PEPMASS=561.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327689 SCANS=6150 56.7659 32.0 57.778599 30.0 61.417301 32.0 66.869003 30.0 71.014 80.0 75.008904 54.0 78.968597 31.0 85.0299 437.0 86.033096 73.0 87.268097 29.0 95.014297 165.0 95.163399 32.0 96.017502 32.0 99.009003 133.0 103.004204 40.0 108.496101 36.0 108.627602 33.0 112.844299 33.0 113.025002 999.0 114.028397 182.0 115.004097 47.0 117.019798 80.0 129.019897 54.0 132.659393 31.0 144.945496 28.0 149.098297 32.0 157.014603 42.0 169.943604 32.0 174.956604 34.0 175.025696 194.0 176.029205 68.0 230.998703 57.0 233.338898 38.0 294.112793 34.0 295.083099 64.0 310.106812 43.0 334.307892 32.0 338.141388 303.0 339.145386 579.0 356.149506 115.0 357.155792 115.0 366.172394 137.0 367.176392 294.0 384.185486 92.0 385.187286 284.0 409.866791 30.0 526.013184 33.0 549.400208 32.0 561.220581 954.0 561.267822 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327690 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327690 SCANS=6151 59.013699 284.0 59.015598 14.0 71.013802 206.0 73.029404 29.0 75.008698 19.0 85.029404 20.0 87.008698 92.0 89.024399 600.0 89.027702 24.0 89.029198 10.0 95.014 15.0 99.008797 18.0 101.024399 215.0 103.040001 38.0 111.008797 21.0 113.024498 203.0 117.019402 42.0 119.035004 333.0 123.045303 10.0 129.019394 50.0 131.035004 63.0 133.050705 80.0 141.019394 10.0 143.035004 121.0 147.9086 12.0 147.917892 20.0 147.926895 13.0 149.045593 56.0 159.022903 11.0 159.029907 407.0 161.045593 246.0 174.956604 14.0 175.061096 99.0 179.056198 999.0 179.065002 15.0 179.069702 10.0 191.035294 14.0 202.078796 170.0 202.095795 36.0 202.100601 23.0 235.082108 22.0 243.0634 12.0 265.034912 16.0 265.092987 167.0 311.0784 11.0 311.098389 235.0 311.133209 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327691 PEPMASS=231.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 18.0522 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_1-neg:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327691 SCANS=6152 85.260902 51.0 113.0895 63.0 114.945297 18.0 117.082802 10.0 121.313103 21.0 125.070503 112.0 127.385696 68.0 129.062607 16.0 130.990402 18.0 133.061295 13.0 141.175797 26.0 142.9944 235.0 151.091095 46.0 157.034607 67.0 158.934601 15.0 161.146698 35.0 168.072006 109.0 169.159897 137.0 171.059601 347.0 177.071899 18.0 182.036606 71.0 187.094696 210.0 188.071503 77.0 195.081299 35.0 198.835999 10.0 203.073303 57.0 204.042206 32.0 210.169403 18.0 211.252106 35.0 212.249893 131.0 213.035599 999.0 215.341095 20.0 216.301193 16.0 231.203003 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327692 PEPMASS=683.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 370.1146 Da; putative annotation: N/A; putative formula: C15H24N4OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327692 SCANS=6153 66.9674 17.0 79.061096 16.0 90.356796 14.0 98.441902 14.0 145.911804 15.0 179.106705 39.0 245.156601 30.0 311.201996 33.0 313.219086 999.0 313.290802 21.0 475.269897 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327693 PEPMASS=736.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 393.3601 Da; putative annotation: N/A; putative formula: C25H47NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327693 SCANS=6154 50.727901 16.0 59.012402 810.0 71.012299 543.0 72.043999 34.0 83.012001 27.0 85.027802 38.0 87.007301 22.0 87.043503 28.0 89.022903 999.0 91.905197 25.0 95.012398 43.0 101.023003 543.0 113.023003 339.0 119.0336 451.0 131.033905 51.0 143.033493 103.0 143.070496 33.0 149.044296 43.0 161.044403 67.0 179.055206 183.0 182.081802 30.0 183.500504 24.0 309.316803 182.0 337.312714 28.0 355.32251 82.0 410.364105 714.0 418.072601 26.0 510.415802 60.0 638.952393 26.0 690.481384 310.0 727.970825 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327694 PEPMASS=863.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 522.1346 Da; putative annotation: N/A; putative formula: C20H22N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098343_n:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327694 SCANS=6155 56.929901 71.0 59.012199 390.0 61.9869 203.0 63.127399 83.0 69.892601 70.0 71.012199 376.0 72.866997 80.0 87.007202 167.0 88.432602 84.0 89.022903 703.0 92.926598 999.0 94.923599 860.0 96.958397 264.0 101.022797 465.0 110.897697 90.0 113.022903 325.0 119.033501 202.0 119.133003 82.0 119.945602 249.0 131.033493 106.0 143.034103 214.0 143.210999 83.0 143.541595 87.0 161.044907 256.0 167.020096 206.0 171.822006 91.0 179.054901 735.0 195.050598 108.0 210.565796 97.0 221.066498 137.0 245.638794 92.0 262.324707 88.0 340.84491 100.0 341.109009 245.0 358.846008 111.0 365.112793 110.0 383.12149 653.0 443.144287 101.0 545.170471 369.0 563.365112 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327695 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327695 SCANS=6156 78.958 13.0 79.956299 12.0 82.004997 11.0 92.025597 44.0 93.0336 28.0 95.012802 21.0 108.020599 36.0 136.015701 73.0 137.023499 52.0 163.003006 14.0 170.986694 11.0 193.086502 999.0 193.120499 21.0 237.076706 126.0 237.112396 19.0 237.149704 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327696 PEPMASS=457.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 134.0213 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_2:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327696 SCANS=6157 71.301498 33.0 73.003998 21.0 78.957298 462.0 82.522202 20.0 92.926697 40.0 94.923599 36.0 96.968201 242.0 111.018501 22.0 143.044495 24.0 153.517807 25.0 158.924698 77.0 176.934494 84.0 197.055603 21.0 199.176804 21.0 211.002396 117.0 212.954605 29.0 278.988495 26.0 280.02121 87.0 320.980286 23.0 322.046509 37.0 323.029694 999.0 324.029114 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327697 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327697 SCANS=6158 59.012299 888.0 69.032799 132.0 71.012398 829.0 76.112801 121.0 79.358398 129.0 79.884903 106.0 83.012299 136.0 85.027901 150.0 87.007401 157.0 89.022797 999.0 96.958603 147.0 104.898499 116.0 113.0233 221.0 125.023102 580.0 137.794907 135.0 157.944397 159.0 161.096695 139.0 293.066986 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327698 PEPMASS=541.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1079_2:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327698 SCANS=6159 55.0187 413.0 56.147301 35.0 57.034302 318.0 59.013802 241.0 68.998299 80.0 71.014 412.0 72.993202 243.0 75.008904 999.0 75.952698 37.0 84.021698 40.0 85.0299 234.0 87.0093 50.0 91.930603 89.0 107.050499 50.0 182.296204 39.0 401.136414 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327699 PEPMASS=481.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 277.1024 Da; putative annotation: N/A; putative formula: C8H15N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327699 SCANS=6160 80.9645 11.0 116.050301 52.0 128.055298 14.0 130.068207 42.0 153.035599 15.0 158.061096 206.0 165.053894 16.0 186.054703 133.0 204.066193 999.0 276.096893 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327700 PEPMASS=1419.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 702.7954 Da; putative annotation: N/A; putative formula: C47H98N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:A1-1-2:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327700 SCANS=6161 209.582901 21.0 215.892899 22.0 222.436203 21.0 224.206207 22.0 253.217499 225.0 254.2211 38.0 255.232407 245.0 281.247894 999.0 282.251892 166.0 283.264099 35.0 299.098297 19.0 303.434906 50.0 417.242493 24.0 418.209503 22.0 428.392792 19.0 452.279114 39.0 466.437592 21.0 478.29599 26.0 680.307312 23.0 696.961426 23.0 698.603821 43.0 701.531982 37.0 714.506226 25.0 716.52478 319.0 893.105286 22.0 930.830017 20.0 972.858826 25.0 1146.791504 21.0 1380.44519 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327701 PEPMASS=500.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 194.1311 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327701 SCANS=6162 58.029598 77.0 72.009201 11.0 74.024803 170.0 78.959 25.0 79.957199 20.0 80.965103 11.0 82.0298 20.0 86.024696 49.0 87.056297 35.0 96.960197 28.0 97.040703 26.0 99.056396 153.0 101.072197 21.0 109.040497 13.0 124.007599 45.0 125.036102 10.0 127.0513 34.0 128.0354 392.0 135.056503 32.0 137.072205 10.0 141.067398 27.0 143.046295 537.0 145.061905 11.0 146.045898 72.0 153.067703 38.0 160.007599 135.0 166.098694 24.0 167.0466 39.0 167.082993 11.0 177.0345 48.0 179.046494 88.0 185.057297 22.0 197.058197 17.0 210.088699 121.0 254.078201 160.0 272.088898 257.0 288.065796 102.0 296.617615 34.0 306.076813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327702 PEPMASS=390.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Gallocatechin (delta mass: 85.0163 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327702 SCANS=6163 54.054401 11.0 55.391201 10.0 61.122898 12.0 61.802502 12.0 61.987801 145.0 79.996498 12.0 84.008797 110.0 92.4245 12.0 108.782402 12.0 125.024498 212.0 137.024597 50.0 139.039902 32.0 141.135696 13.0 156.894104 13.0 165.018997 50.0 167.034805 50.0 179.034805 62.0 193.195694 13.0 193.346603 19.0 193.505402 18.0 193.665405 13.0 219.066193 39.0 219.541107 12.0 221.0457 18.0 244.057297 15.0 261.076813 20.0 305.066803 999.0 318.658508 17.0 318.835693 13.0 319.817902 20.0 320.310486 16.0 390.035004 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327703 PEPMASS=495.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 333.9971 Da; putative annotation: N/A; putative formula: C15H10O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327703 SCANS=6164 57.033298 239.0 59.0126 95.0 71.012497 68.0 73.028297 24.0 83.012703 14.0 99.044098 327.0 101.023499 101.0 113.023399 65.0 123.0438 51.0 125.023201 72.0 143.033707 50.0 144.960205 114.0 161.044006 999.0 188.949799 267.0 194.983902 26.0 202.965302 22.0 203.054504 15.0 224.993805 14.0 230.959793 15.0 233.064194 70.0 263.075012 59.0 305.085205 180.0 495.042297 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327704 PEPMASS=306.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 62.9953 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D187_NEG:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327704 SCANS=6165 54.646301 21.0 54.9515 24.0 55.5471 23.0 56.035999 27.0 61.9879 232.0 67.9627 23.0 70.093803 23.0 74.600403 20.0 81.843803 21.0 82.126503 22.0 85.771698 24.0 97.009102 22.0 101.5298 24.0 110.023804 48.0 111.018898 29.0 137.378906 21.0 140.034302 79.0 153.023102 52.0 153.029694 999.0 183.040207 121.0 243.061203 618.0 273.35141 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327705 PEPMASS=508.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 333.1328 Da; putative annotation: N/A; putative formula: C18H26NO-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327705 SCANS=6166 71.013298 19.0 75.008202 28.0 76.011597 12.0 77.012398 12.0 85.0289 379.0 86.032303 63.0 87.008202 28.0 87.033096 33.0 89.023804 19.0 95.013298 188.0 96.016602 47.0 97.017197 19.0 99.008102 127.0 100.011497 19.0 101.012299 20.0 103.003098 45.0 107.036903 21.0 111.008003 11.0 113.023697 939.0 114.027 246.0 115.002899 31.0 115.027702 152.0 117.0186 50.0 119.022903 14.0 129.0186 43.0 130.021805 12.0 131.022797 12.0 150.055206 479.0 151.058502 169.0 152.060104 61.0 157.013306 15.0 175.023895 214.0 176.027298 84.0 177.028 80.0 326.0867 577.0 327.090088 440.0 328.091888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327706 PEPMASS=224.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327706 SCANS=6167 58.005001 24.0 59.013 999.0 71.013199 408.0 72.016403 14.0 72.992302 50.0 79.956703 41.0 85.0289 56.0 87.008003 12.0 88.205399 11.0 89.024002 663.0 90.027298 19.0 95.013397 20.0 96.959503 22.0 101.0242 129.0 113.024597 104.0 119.035004 94.0 124.015198 10.0 127.467903 10.0 131.037399 48.0 146.060898 19.0 167.021606 75.0 213.544403 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327707 PEPMASS=749.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 574.2423 Da; putative annotation: N/A; putative formula: C31H42O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327707 SCANS=6168 57.033699 44.0 59.013 148.0 71.013199 211.0 72.9925 162.0 73.028702 36.0 75.008003 44.0 85.028999 468.0 87.008102 40.0 89.023903 76.0 92.083504 63.0 95.013496 147.0 96.9599 12.0 99.008499 52.0 101.023804 18.0 103.003502 52.0 113.024399 999.0 114.027603 39.0 115.003601 52.0 117.019203 11.0 129.019394 21.0 131.0345 10.0 133.014404 64.0 158.037201 160.0 167.107697 229.0 168.111603 18.0 169.066101 45.0 170.073502 88.0 175.024796 250.0 193.035202 205.0 202.063004 11.0 229.0867 20.0 343.139709 422.0 344.144409 54.0 405.11911 323.0 406.1203 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327708 PEPMASS=511.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 211.0615 Da; putative annotation: N/A; putative formula: C6H14NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:5445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327708 SCANS=6169 59.012001 35.0 78.955704 83.0 96.962898 35.0 168.989105 23.0 171.001007 99.0 199.0 23.0 282.039093 23.0 300.047485 999.0 380.022491 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327709 PEPMASS=625.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 446.3264 Da; putative annotation: N/A; putative formula: C26H38N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327709 SCANS=6170 44.996498 13.0 59.012199 260.0 69.029198 10.0 71.011902 253.0 73.027397 424.0 79.016998 10.0 81.0336 48.0 83.010201 75.0 85.027397 27.0 87.007301 17.0 89.023201 999.0 95.013496 10.0 97.028198 476.0 99.042999 14.0 101.022102 894.0 113.022102 284.0 115.037498 163.0 119.0345 190.0 125.023399 71.0 131.033905 53.0 143.033997 262.0 149.045898 25.0 161.046494 549.0 179.055206 416.0 221.066803 60.0 263.081696 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327710 PEPMASS=515.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 174.0317 Da; putative annotation: N/A; putative formula: C10H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69LM_BESC-847-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run32:scan:4809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327710 SCANS=6171 59.0131 47.0 71.013298 87.0 73.028999 78.0 83.049896 16.0 85.029099 28.0 87.0084 14.0 89.024101 121.0 93.034401 199.0 99.008698 38.0 99.045097 24.0 101.024399 76.0 109.028999 13.0 111.045097 106.0 113.024498 105.0 119.034897 65.0 129.019104 21.0 131.035004 11.0 137.024597 72.0 143.034897 65.0 155.035004 89.0 161.0242 19.0 161.045593 138.0 173.045395 999.0 179.035095 50.0 179.056 150.0 191.056198 299.0 191.073898 13.0 341.108795 883.0 353.085388 43.0 515.151306 827.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327711 PEPMASS=399.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 310.1259 Da; putative annotation: N/A; putative formula: C18H18N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RZM_BESC-845-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run503:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327711 SCANS=6172 51.672298 38.0 54.1828 32.0 56.531799 32.0 58.005299 165.0 59.0131 953.0 59.922298 44.0 68.997398 99.0 71.013298 274.0 72.992599 95.0 83.013298 127.0 85.029099 63.0 86.000603 84.0 87.0084 199.0 88.039902 49.0 89.0242 287.0 93.549004 45.0 99.0084 135.0 101.024399 601.0 103.0401 186.0 108.8395 38.0 113.0243 55.0 115.0037 106.0 115.039902 138.0 119.034798 999.0 120.170601 40.0 129.042206 58.0 135.6371 42.0 139.703094 37.0 152.340195 46.0 157.050705 45.0 177.076401 110.0 219.087296 125.0 219.1073 85.0 225.091904 56.0 244.852707 42.0 252.239594 47.0 261.0979 574.0 268.749603 40.0 313.472412 43.0 325.184998 43.0 337.093201 55.0 339.128815 59.0 399.147186 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327712 PEPMASS=739.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gluconapin (delta mass: 367.0927 Da; putative annotation: N/A; putative formula: C18H17N5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327712 SCANS=6173 54.817699 19.0 68.444603 37.0 68.445099 67.0 68.445702 74.0 68.446198 30.0 74.989304 31.0 74.989899 77.0 74.990501 127.0 74.991203 145.0 74.991798 100.0 74.992401 50.0 79.773804 21.0 79.774498 22.0 79.955902 32.0 79.956497 58.0 79.957199 80.0 79.957901 63.0 79.958603 35.0 81.256401 19.0 95.949997 48.0 95.950897 91.0 95.951797 130.0 95.952698 111.0 95.953598 66.0 95.954498 25.0 96.955597 23.0 96.956497 66.0 96.957397 178.0 96.958298 438.0 96.959198 729.0 96.960098 906.0 96.960999 680.0 96.961899 386.0 96.962898 104.0 195.032593 20.0 195.035202 19.0 372.015106 44.0 372.021912 143.0 372.028687 425.0 372.035492 744.0 372.042297 999.0 372.049103 811.0 372.055908 481.0 372.062714 170.0 372.069489 37.0 373.030304 36.0 373.037109 65.0 373.043915 90.0 373.050812 74.0 373.057587 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327713 PEPMASS=777.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307257 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 389.0457 Da; putative annotation: N/A; putative formula: C14H20N3O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327713 SCANS=6174 66.467697 30.0 66.471298 35.0 66.471802 37.0 74.989601 30.0 74.990196 52.0 74.990799 67.0 74.991402 50.0 74.991997 28.0 95.950897 33.0 95.951797 49.0 95.952698 46.0 95.953598 29.0 96.957199 64.0 96.958099 187.0 96.959 326.0 96.9599 436.0 96.9608 353.0 96.9617 208.0 96.962601 72.0 135.970001 29.0 135.971497 31.0 146.023895 63.0 146.025604 126.0 146.027298 193.0 146.0289 189.0 146.030594 120.0 146.032303 57.0 195.029907 32.0 195.032501 44.0 195.035095 36.0 240.999207 39.0 241.002701 45.0 241.006302 32.0 259.006287 45.0 259.010315 71.0 259.014313 75.0 259.018188 50.0 388.007385 34.0 388.014709 117.0 388.021912 384.0 388.029205 707.0 388.036407 999.0 388.043701 865.0 388.050903 526.0 388.058197 213.0 388.065399 59.0 389.032013 49.0 389.039307 71.0 389.046509 66.0 389.053802 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327714 PEPMASS=610.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 412.2101 Da; putative annotation: N/A; putative formula: C16H29N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327714 SCANS=6175 81.035103 46.0 82.030296 255.0 84.045898 28.0 85.029999 41.0 92.051201 46.0 94.030602 97.0 95.014603 12.0 98.061996 13.0 107.039001 27.0 108.0467 726.0 109.0308 19.0 110.0261 23.0 110.0625 50.0 111.0466 12.0 112.041702 262.0 124.041 73.0 126.056702 53.0 136.040497 999.0 198.039597 241.0 208.063904 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327715 PEPMASS=657.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU042753 Thalidomide (delta mass: 400.0156 Da; putative annotation: N/A; putative formula: C14H16N4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327715 SCANS=6176 58.2248 37.0 59.116699 30.0 69.806099 40.0 78.042 32.0 89.023598 39.0 93.034401 40.0 94.0298 417.0 94.805702 32.0 94.865097 38.0 104.445198 36.0 107.037697 163.0 108.045502 252.0 110.003304 40.0 112.985603 123.0 118.0299 353.0 119.024902 59.0 134.024597 392.0 135.032898 57.0 136.040298 343.0 183.056396 43.0 185.071899 103.0 208.341904 125.0 211.051193 999.0 227.046494 44.0 228.053894 351.0 229.061798 537.0 239.045898 238.0 250.036301 63.0 251.043701 74.0 255.909302 34.0 257.056885 268.0 279.038788 88.0 297.049103 90.0 301.585297 43.0 377.091095 36.0 429.710388 36.0 607.090515 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327716 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-6:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327716 SCANS=6177 59.012299 125.0 60.786201 36.0 60.788898 72.0 64.945503 30.0 71.012199 116.0 73.027496 49.0 85.027901 53.0 94.915604 83.0 97.027702 37.0 101.022903 201.0 113.023003 54.0 115.038498 98.0 119.892303 35.0 124.006699 36.0 135.043793 252.0 136.908401 100.0 138.905502 317.0 163.059998 999.0 182.895905 69.0 187.699097 31.0 198.265594 29.0 210.1595 29.0 283.118988 277.0 297.538513 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327717 PEPMASS=683.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.3507 Da; putative annotation: N/A; putative formula: C36H44N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096967_n:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327717 SCANS=6178 50.437901 146.0 50.9767 153.0 51.732899 155.0 56.2029 158.0 59.012299 648.0 62.246101 176.0 69.694099 181.0 70.028099 183.0 71.012299 324.0 89.023003 999.0 101.023201 359.0 108.645401 204.0 112.985001 221.0 113.023399 347.0 119.033501 248.0 125.0961 455.0 170.8116 206.0 171.1017 243.0 179.055405 546.0 187.097107 372.0 224.206207 225.0 264.098694 208.0 265.147797 628.0 311.171906 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327718 PEPMASS=677.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 498.3184 Da; putative annotation: N/A; putative formula: C32H42N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:7756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327718 SCANS=6179 50.308601 101.0 59.0126 550.0 71.012604 489.0 89.023201 999.0 95.2099 130.0 97.769402 128.0 99.243698 140.0 101.023102 618.0 113.0233 296.0 119.033798 360.0 124.397697 121.0 174.622406 120.0 175.693695 132.0 176.246902 118.0 179.055206 616.0 221.065796 295.0 264.081207 154.0 288.738586 175.0 299.78009 127.0 425.800415 163.0 505.698486 144.0 631.365479 758.0 632.370178 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327719 PEPMASS=977.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 636.0748 Da; putative annotation: N/A; putative formula: C30H20O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-1_Neg_high:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327719 SCANS=6180 101.022598 20.0 101.023102 31.0 101.023697 30.0 113.022598 24.0 113.023201 33.0 113.023903 27.0 119.033203 25.0 119.033897 32.0 119.034599 24.0 143.032898 20.0 143.033905 24.0 161.042603 21.0 161.043701 33.0 161.0448 34.0 161.045898 22.0 178.284607 21.0 178.285904 19.0 179.051193 40.0 179.052505 94.0 179.053802 153.0 179.055099 172.0 179.056396 120.0 179.057693 64.0 237.0858 53.0 237.087799 93.0 237.089706 125.0 237.091705 102.0 237.093704 61.0 237.095596 22.0 275.046692 19.0 341.087189 25.0 341.090515 24.0 341.093903 61.0 341.09729 220.0 341.100708 534.0 341.104095 875.0 341.107391 999.0 341.110809 701.0 341.114197 378.0 341.117615 115.0 341.121002 32.0 513.130005 24.0 513.13623 41.0 513.142517 51.0 513.148682 37.0 513.155029 21.0 617.144775 24.0 617.153015 39.0 617.161194 44.0 617.169495 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327720 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 144.0423 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327720 SCANS=6181 59.015202 88.0 59.0298 32.0 59.035198 16.0 71.012497 35.0 71.016502 53.0 73.0354 36.0 87.010597 116.0 89.025002 334.0 99.047501 21.0 101.027901 125.0 113.023102 221.0 119.033203 227.0 125.023804 70.0 131.030807 71.0 143.034103 100.0 161.0439 343.0 179.057007 640.0 221.059097 124.0 323.127808 75.0 341.094696 115.0 341.113098 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327721 PEPMASS=441.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 262.086 Da; putative annotation: N/A; putative formula: C15H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327721 SCANS=6182 57.037399 230.0 59.0158 445.0 71.017799 283.0 85.030403 450.0 89.027603 461.0 99.045601 607.0 101.024803 368.0 113.023598 130.0 125.028198 341.0 161.041702 232.0 297.114685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327722 PEPMASS=744.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 403.0477 Da; putative annotation: N/A; putative formula: C17H13N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327722 SCANS=6183 89.025803 10.0 161.045593 19.0 179.056702 88.0 304.044098 15.0 341.110687 999.0 402.039612 23.0 461.053802 24.0 462.053497 17.0 462.070801 14.0 744.185181 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327723 PEPMASS=498.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 319.1056 Da; putative annotation: N/A; putative formula: C16H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327723 SCANS=6184 59.0159 209.0 59.024601 69.0 71.013802 71.0 85.028801 69.0 87.007896 79.0 89.026299 497.0 97.027199 59.0 101.024002 244.0 107.033203 31.0 113.026497 179.0 119.034897 281.0 125.023598 166.0 128.051193 141.0 130.065598 999.0 131.033707 23.0 131.070801 23.0 137.027802 70.0 138.028503 23.0 141.013901 35.0 143.035095 320.0 144.0439 12.0 149.045105 121.0 156.045898 62.0 161.0439 593.0 162.055603 171.0 174.056 474.0 179.056396 497.0 188.035904 196.0 198.047104 28.0 203.061798 57.0 206.044098 299.0 216.0681 117.0 221.067307 30.0 245.065598 78.0 248.060501 148.0 308.073212 52.0 341.109406 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327724 PEPMASS=387.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 194.0664 Da; putative annotation: N/A; putative formula: C5H6N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327724 SCANS=6185 73.028099 52.0 79.955803 26.0 91.797798 21.0 109.028198 24.0 113.371696 11.0 121.028397 68.0 124.731598 11.0 133.028305 31.0 134.036301 47.0 135.0439 47.0 137.013504 11.0 137.022995 53.0 138.894501 12.0 139.038803 23.0 147.082001 14.0 150.030502 15.0 161.0233 132.0 175.075897 36.0 178.026093 23.0 179.034607 22.0 192.041794 12.0 193.049805 999.0 194.053696 21.0 195.065506 78.0 216.988907 18.0 222.998596 44.0 229.947006 11.0 243.0047 31.0 282.980713 17.0 286.995514 11.0 353.031189 10.0 387.183197 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327725 PEPMASS=771.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 578.1409 Da; putative annotation: N/A; putative formula: C27H26N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327725 SCANS=6186 133.028198 15.0 134.036301 11.0 137.023193 28.0 161.0233 49.0 178.026306 12.0 192.042007 26.0 193.049698 999.0 194.053101 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327726 PEPMASS=388.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU044753 2,4-Dinitrophenol (delta mass: 205.9944 Da; putative annotation: N/A; putative formula: C4H-2N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:6896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327726 SCANS=6187 64.0187 12.0 67.0186 17.0 69.034302 13.0 83.0504 15.0 95.013802 121.0 96.386101 11.0 114.022903 12.0 114.7938 10.0 123.008904 356.0 125.012497 20.0 135.040802 11.0 141.652603 10.0 142.955994 12.0 146.961395 18.0 153.006897 337.0 183.005005 999.0 221.315506 13.0 287.595093 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327727 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327727 SCANS=6188 71.014 11.0 73.029404 45.0 85.029503 26.0 89.024498 22.0 101.024399 63.0 113.024597 41.0 118.993202 30.0 131.035004 57.0 133.050705 27.0 143.035095 17.0 147.901993 11.0 147.911896 19.0 147.921494 22.0 147.929901 15.0 147.939606 10.0 161.045593 999.0 161.053207 21.0 161.057693 21.0 162.982895 63.0 192.043198 11.0 202.078796 218.0 202.095993 53.0 202.100601 26.0 202.107803 20.0 206.972794 63.0 207.0121 25.0 207.029297 13.0 207.051102 112.0 207.067505 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327728 PEPMASS=485.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 208.1826 Da; putative annotation: N/A; putative formula: C14H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:6028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327728 SCANS=6189 53.913502 22.0 53.9198 27.0 53.9254 60.0 59.014 40.0 59.456799 16.0 69.305099 15.0 80.965202 24.0 96.959999 367.0 107.050697 29.0 109.8284 15.0 121.029602 161.0 127.112999 189.0 134.024506 25.0 134.037292 454.0 134.049301 27.0 135.045197 30.0 147.008698 32.0 161.926407 15.0 165.019394 17.0 185.118805 42.0 205.1604 33.0 207.069397 344.0 209.084793 133.0 233.155197 66.0 277.105713 29.0 277.144714 773.0 365.286102 19.0 381.315613 40.0 407.294891 27.0 423.326813 153.0 441.336792 55.0 448.988007 16.0 467.316986 40.0 484.976593 24.0 485.217987 226.0 485.327087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327729 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327729 SCANS=6190 59.0126 999.0 59.0154 147.0 69.5588 271.0 69.562599 249.0 71.012497 420.0 71.9841 98.0 79.9562 194.0 80.963799 180.0 85.028503 103.0 89.023102 261.0 94.028603 250.0 96.779999 206.0 101.023102 332.0 113.022697 161.0 136.038696 250.0 148.956604 124.0 166.049805 568.0 184.891693 101.0 281.033203 279.0 281.088104 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327730 PEPMASS=583.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.1314 Da; putative annotation: Lamiide; putative formula: C17H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327730 SCANS=6191 58.005199 17.0 59.013199 158.0 68.997597 17.0 69.034203 59.0 71.013397 183.0 72.992599 18.0 85.029198 19.0 87.008499 21.0 89.0242 393.0 99.009003 10.0 101.024399 197.0 113.024399 117.0 119.034897 197.0 121.029701 36.0 123.045303 14.0 127.039597 13.0 131.035004 20.0 143.034698 47.0 161.0457 55.0 179.056198 255.0 179.069794 11.0 197.081696 20.0 223.061203 231.0 333.082001 10.0 359.134003 18.0 403.124603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327731 PEPMASS=429.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.0709 Da; putative annotation: 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; putative formula: C9H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327731 SCANS=6192 43.015701 106.0 44.993 53.0 58.8344 45.0 59.012402 265.0 61.9855 53.0 69.032997 45.0 71.009804 366.0 71.539001 45.0 72.016502 45.0 73.027802 212.0 74.095703 45.0 81.0327 53.0 83.016899 53.0 83.218102 45.0 84.999298 53.0 85.998596 45.0 87.006401 999.0 89.0196 689.0 90.027496 45.0 95.015198 106.0 97.028603 265.0 101.022499 358.0 105.032204 45.0 107.032097 45.0 113.022598 212.0 115.039497 159.0 117.0196 45.0 119.035004 159.0 129.020004 45.0 133.048203 45.0 141.021393 45.0 142.599594 45.0 143.032898 159.0 145.043396 45.0 149.055099 45.0 161.045303 449.0 169.022903 45.0 173.038696 45.0 179.052094 353.0 180.059601 45.0 182.318298 45.0 207.050598 45.0 221.067703 265.0 245.059296 45.0 255.2323 45.0 263.078094 106.0 291.080505 45.0 309.086609 45.0 323.09549 45.0 369.095886 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327732 PEPMASS=617.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0869 Da; putative annotation: Wogonoside; putative formula: C22H18O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327732 SCANS=6193 57.033699 18.0 59.0131 95.0 71.013199 114.0 72.9925 13.0 74.024101 37.0 75.008102 35.0 85.028999 235.0 87.008202 23.0 89.023804 13.0 95.013397 95.0 99.0084 51.0 103.003304 70.0 113.0242 953.0 114.027496 24.0 117.019302 19.0 121.029297 999.0 122.032501 31.0 129.019104 14.0 133.014008 13.0 153.016693 42.0 154.996399 18.0 157.013702 16.0 162.055893 28.0 166.996002 12.0 175.024704 415.0 176.027298 17.0 193.035202 41.0 197.006302 16.0 203.032593 46.0 212.001801 27.0 215.016495 12.0 215.034897 18.0 242.012894 68.0 248.023697 11.0 265.047913 294.0 266.0513 20.0 273.018707 15.0 297.06131 73.0 319.043488 55.0 331.024994 51.0 332.027313 14.0 337.053711 11.0 423.08609 29.0 441.079407 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327733 PEPMASS=428.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 249.0846 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327733 SCANS=6194 50.025902 24.0 55.0177 62.0 56.033501 26.0 58.028599 134.0 59.0126 316.0 60.507801 24.0 62.363701 24.0 67.835899 28.0 71.012604 241.0 71.909103 23.0 72.8088 24.0 73.028198 37.0 83.012604 537.0 87.0075 43.0 88.986801 55.0 89.023201 742.0 99.0075 26.0 100.039101 78.0 101.0233 429.0 102.181198 27.0 104.8993 31.0 111.0895 29.0 112.0392 54.0 113.0233 326.0 119.033798 443.0 121.674103 26.0 125.023201 32.0 131.033798 101.0 140.034393 169.0 142.050003 849.0 143.033905 103.0 149.044693 48.0 161.044601 214.0 179.055405 693.0 202.071701 192.0 214.508698 999.0 221.066299 356.0 261.529114 32.0 262.093201 86.0 263.077515 117.0 301.71109 41.0 330.397797 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327734 PEPMASS=285.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 150.0501 Da; putative annotation: N/A; putative formula: C9H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_95_Top10_posneg:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327734 SCANS=6195 59.0131 15.0 59.013302 21.0 59.0135 18.0 59.013699 10.0 71.012901 11.0 71.013199 21.0 71.013496 29.0 71.013702 26.0 71.014 15.0 72.992104 24.0 72.992401 55.0 72.992599 89.0 72.992897 99.0 72.993202 68.0 72.9935 35.0 75.007004 14.0 75.007301 30.0 75.007599 82.0 75.007896 214.0 75.008301 360.0 75.008598 453.0 75.008904 342.0 75.009201 195.0 75.009499 56.0 89.024399 12.0 117.017998 15.0 117.0186 28.0 117.019203 40.0 117.019798 33.0 117.020401 20.0 135.026199 14.0 135.026993 43.0 135.027695 154.0 135.028503 457.0 135.029205 779.0 135.029999 999.0 135.030701 768.0 135.031403 448.0 135.032196 148.0 135.032898 40.0 135.033707 13.0 135.034393 10.0 149.042892 12.0 149.043793 38.0 149.044601 65.0 149.045502 83.0 149.046402 64.0 149.047195 37.0 149.048096 12.0 285.134308 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327735 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 138.032 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5H:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327735 SCANS=6196 108.021103 15.0 136.0159 24.0 137.024094 999.0 137.030106 13.0 173.455597 15.0 173.464401 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327736 PEPMASS=418.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 243.1616 Da; putative annotation: N/A; putative formula: C10H22N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327736 SCANS=6197 59.013599 82.0 71.013702 32.0 72.992897 17.0 75.008698 92.0 85.029404 174.0 87.008598 27.0 89.0243 21.0 92.061996 11.0 95.013702 59.0 99.008698 92.0 103.003601 75.0 113.024399 878.0 115.003502 21.0 117.019302 75.0 129.019196 44.0 157.013901 37.0 175.024704 288.0 175.040207 11.0 242.1548 247.0 400.176788 29.0 418.187103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327737 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327737 SCANS=6198 59.0103 55.0 59.013199 971.0 71.013199 217.0 72.992599 84.0 73.028801 33.0 75.008301 225.0 75.778801 35.0 78.028297 27.0 84.040604 28.0 85.029198 45.0 87.0084 900.0 89.024101 73.0 101.024399 57.0 105.019302 834.0 108.503197 31.0 115.039902 78.0 136.196701 29.0 184.464203 32.0 189.697098 28.0 226.063202 30.0 228.214706 30.0 231.467102 29.0 267.072113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327738 PEPMASS=1344.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 921.0041 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327738 SCANS=6199 131.085602 81.0 145.064499 63.0 147.086807 19.0 159.083603 19.0 160.052704 18.0 173.061798 11.0 175.082199 21.0 176.088104 26.0 177.092896 102.0 188.0466 17.0 189.055893 31.0 189.094498 15.0 203.071899 58.0 229.127808 10.0 291.144196 21.0 305.11731 25.0 307.166199 33.0 317.156494 13.0 319.135895 76.0 320.144806 12.0 323.131409 70.0 324.134003 14.0 333.156586 24.0 334.159912 13.0 335.167694 668.0 336.169403 91.0 337.173187 10.0 352.132507 12.0 379.157715 185.0 380.160889 44.0 423.147888 999.0 424.151794 190.0 425.15921 22.0 953.619324 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327739 PEPMASS=1489.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169547-02!3-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 894.6952 Da; putative annotation: N/A; putative formula: C56H94O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3043:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327739 SCANS=6200 109.031998 12.0 151.003098 32.0 160.271805 14.0 226.034302 10.0 243.027603 15.0 255.029495 25.0 271.023193 68.0 300.027313 999.0 301.033386 202.0 302.028412 19.0 311.071899 11.0 343.024902 10.0 595.129028 742.0 596.134583 172.0 597.141174 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327740 PEPMASS=1115.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169594-02!8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 558.1332 Da; putative annotation: N/A; putative formula: C28H26N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3126:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327740 SCANS=6201 125.023399 152.0 135.044495 202.0 136.049393 12.0 151.003204 108.0 163.003403 15.0 223.043701 16.0 239.0383 10.0 267.033997 32.0 268.043213 20.0 269.043488 73.0 270.049896 15.0 295.025513 344.0 296.035095 94.0 309.041809 10.0 313.036987 25.0 321.040802 15.0 405.101013 28.0 431.077393 999.0 432.08371 162.0 433.082214 33.0 451.069214 20.0 513.137085 11.0 557.10968 262.0 558.117126 48.0 768.924011 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327741 PEPMASS=1513.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 757.2268 Da; putative annotation: N/A; putative formula: C55H27N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_RG10_01_3013:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327741 SCANS=6202 114.019302 505.0 115.022499 14.0 123.0439 328.0 124.047798 16.0 149.024796 27.0 167.032104 21.0 176.072006 14.0 181.050003 71.0 194.080994 35.0 220.060196 16.0 238.071198 999.0 239.074402 91.0 353.085907 32.0 371.100494 28.0 592.166077 644.0 593.171082 137.0 756.216309 237.0 757.218506 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327742 PEPMASS=1572.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380888-01![(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 787.2673 Da; putative annotation: N/A; putative formula: C43H41N5O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3014:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327742 SCANS=6203 113.023399 67.0 131.036102 12.0 133.027802 45.0 135.043503 74.0 153.057297 13.0 161.023499 880.0 162.026001 53.0 179.033798 78.0 221.069595 13.0 297.096008 14.0 315.107208 17.0 461.167999 69.0 623.218872 207.0 624.22052 57.0 625.219727 14.0 785.251282 999.0 786.256775 297.0 787.257507 78.0 788.273682 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327743 PEPMASS=474.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-ACR24b:scan:6347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327743 SCANS=6204 59.012199 11.0 71.012199 13.0 134.035904 19.0 135.0439 54.0 148.051605 131.0 149.059601 19.0 175.038605 27.0 176.044403 11.0 177.042099 13.0 178.049698 154.0 190.049606 32.0 193.049698 11.0 194.053101 13.0 253.087601 12.0 297.100494 148.0 312.124115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327744 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 418.1624 Da; putative annotation: N/A; putative formula: C22H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:8902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327744 SCANS=6205 54.387001 30.0 59.013302 537.0 64.064598 38.0 65.6838 36.0 66.904099 36.0 68.397202 45.0 71.013397 471.0 77.074997 42.0 78.938301 36.0 84.871696 35.0 85.029099 88.0 87.763901 44.0 89.0243 973.0 90.957603 41.0 101.0243 113.0 113.024498 157.0 115.559196 42.0 118.122902 40.0 123.008904 101.0 123.340202 50.0 125.024597 228.0 125.996002 53.0 131.035095 249.0 141.337906 44.0 149.045395 162.0 154.130402 38.0 154.324203 44.0 165.055603 154.0 169.014206 999.0 170.0177 92.0 179.070496 48.0 195.065598 78.0 199.024307 68.0 200.330795 37.0 220.073898 77.0 235.0979 147.0 300.999115 122.0 326.114685 61.0 371.150208 204.0 372.152405 73.0 379.797607 41.0 545.605225 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327745 PEPMASS=575.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 264.1208 Da; putative annotation: N/A; putative formula: C11H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:10933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327745 SCANS=6206 59.013199 16.0 71.013397 19.0 83.050003 308.0 84.053299 18.0 93.0345 43.0 101.0243 10.0 101.060799 56.0 109.029602 39.0 115.0765 59.0 121.029602 295.0 122.032898 23.0 189.092102 80.0 190.0952 11.0 205.087006 427.0 206.0905 56.0 217.086899 12.0 311.128906 999.0 312.132385 214.0 313.134796 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327746 PEPMASS=459.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 132.042 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:9704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327746 SCANS=6207 54.515099 49.0 54.801201 43.0 55.344601 49.0 55.394501 55.0 56.134899 50.0 56.783401 45.0 58.361599 55.0 59.0131 133.0 65.209801 56.0 66.842102 55.0 71.079498 57.0 83.049797 163.0 91.914001 89.0 100.933403 281.0 106.108902 60.0 115.920502 864.0 116.920799 77.0 121.029297 201.0 130.334396 63.0 130.944 999.0 131.944 131.0 139.376907 80.0 144.872299 71.0 169.014099 139.0 198.3759 63.0 201.415298 65.0 205.087006 363.0 206.089905 67.0 245.176605 67.0 264.509399 60.0 327.12381 840.0 328.126709 128.0 344.494995 65.0 420.036713 85.0 439.263611 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327747 PEPMASS=236.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 44.0737 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_57:scan:5523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327747 SCANS=6208 162.070908 999.0 189.753006 95.0 192.022995 503.0 192.108902 829.0 195.226898 95.0 218.095596 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327748 PEPMASS=910.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 487.1325 Da; putative annotation: N/A; putative formula: C20H25NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327748 SCANS=6209 71.9925 16.0 83.049896 29.0 108.656799 22.0 109.029503 30.0 109.4841 19.0 111.045197 33.0 123.045303 112.0 137.024399 44.0 155.035095 97.0 161.045807 35.0 213.020798 19.0 216.365204 22.0 224.071793 20.0 285.097412 31.0 347.029297 24.0 391.152313 24.0 423.129791 512.0 486.125488 20.0 561.1604 107.0 777.766907 26.0 801.541626 24.0 847.262878 62.0 910.262817 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327749 PEPMASS=1043.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 466.1475 Da; putative annotation: N/A; putative formula: C22H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:3146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327749 SCANS=6210 83.013496 58.0 95.050102 33.0 97.029404 48.0 109.029503 257.0 119.050201 97.0 121.029701 57.0 123.045303 200.0 125.024399 999.0 133.029602 60.0 133.065903 39.0 137.024506 247.0 139.040207 44.0 145.029602 93.0 149.024399 97.0 151.0401 208.0 159.044998 49.0 161.024506 303.0 161.060898 149.0 162.032196 32.0 163.0401 139.0 164.011505 73.0 165.019394 52.0 175.039902 177.0 177.019394 90.0 177.055405 50.0 179.034607 57.0 187.040207 106.0 188.048599 39.0 203.071594 146.0 205.014099 33.0 205.050507 105.0 217.050903 32.0 221.082199 40.0 229.0504 57.0 243.028595 44.0 245.045303 50.0 245.081696 77.0 255.029999 164.0 256.037811 79.0 257.046204 39.0 281.046509 34.0 285.040314 38.0 287.056213 106.0 289.071899 348.0 299.054901 59.0 407.077301 397.0 425.088013 746.0 451.10379 166.0 465.140015 140.0 577.135376 591.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327750 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 246.0745 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327750 SCANS=6211 50.919998 125.0 51.339001 125.0 59.012901 554.0 60.731602 147.0 60.763401 111.0 64.660301 125.0 71.013 585.0 73.028397 210.0 75.582199 140.0 79.8769 118.0 85.028 199.0 89.023499 613.0 101.023499 725.0 113.023598 675.0 119.034599 143.0 128.034195 681.0 131.034393 518.0 131.070404 999.0 136.026703 146.0 140.654297 132.0 161.044601 244.0 184.0923 131.0 191.055695 368.0 194.340698 142.0 221.066498 319.0 234.532303 142.0 263.076813 213.0 323.098907 261.0 587.184387 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327751 PEPMASS=485.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 336.142 Da; putative annotation: N/A; putative formula: C14H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327751 SCANS=6212 50.804298 26.0 59.0126 160.0 64.891502 25.0 71.012802 262.0 85.028503 98.0 87.007797 42.0 89.023399 208.0 101.023499 90.0 113.0233 110.0 114.054901 75.0 128.0345 317.0 131.033997 440.0 141.431595 30.0 144.179199 30.0 146.045395 58.0 149.044403 42.0 159.492599 31.0 171.076996 38.0 173.092606 54.0 185.055496 33.0 186.060593 37.0 192.627701 28.0 221.102707 999.0 221.501694 46.0 225.567902 35.0 235.195801 29.0 243.0979 37.0 281.283508 33.0 294.124908 29.0 299.139893 31.0 353.146088 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327752 PEPMASS=555.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 376.1482 Da; putative annotation: N/A; putative formula: C15H24N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327752 SCANS=6213 59.012798 356.0 71.012703 214.0 89.023399 999.0 96.968498 204.0 97.028503 113.0 101.023499 213.0 113.023499 187.0 116.070602 115.0 119.033798 240.0 128.0345 171.0 131.035004 106.0 141.018494 141.0 161.044601 191.0 173.775497 92.0 177.066406 113.0 179.055695 306.0 251.077499 225.0 282.78421 113.0 339.114685 138.0 451.098297 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327753 PEPMASS=487.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 338.1974 Da; putative annotation: N/A; putative formula: C14H31N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327753 SCANS=6214 59.012798 233.0 71.013 511.0 74.023399 124.0 75.401001 128.0 79.091797 97.0 85.028297 152.0 87.0084 103.0 89.023399 617.0 101.023499 147.0 104.246101 104.0 113.0233 228.0 128.034698 648.0 131.034302 588.0 164.438004 132.0 171.076599 122.0 177.076401 550.0 309.118195 999.0 335.188904 116.0 381.177307 252.0 399.187012 178.0 441.158813 112.0 443.215607 245.0 449.165497 106.0 487.134491 131.0 487.245514 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327754 PEPMASS=211.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327754 SCANS=6215 81.034203 36.0 95.050102 17.0 108.021698 344.0 109.029602 17.0 123.045303 633.0 123.081497 30.0 135.009094 11.0 135.045502 11.0 152.011703 950.0 167.035202 725.0 167.071594 38.0 167.107895 19.0 179.035202 13.0 193.014603 20.0 196.001602 110.0 211.025101 999.0 211.060394 40.0 211.096603 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327755 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 168.0421 Da; putative annotation: N/A; putative formula: C8H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327755 SCANS=6216 57.033901 27.0 59.0131 223.0 71.013298 170.0 72.992599 69.0 75.0084 171.0 79.956902 156.0 85.024399 27.0 85.029099 561.0 87.008301 73.0 87.044701 54.0 89.024002 33.0 95.013603 197.0 96.960098 126.0 97.028999 20.0 99.008499 221.0 103.003601 72.0 109.029503 175.0 113.024498 999.0 115.0037 62.0 117.0196 86.0 123.045303 473.0 124.007599 60.0 124.049103 19.0 128.035904 21.0 129.019501 59.0 131.035294 35.0 135.045303 60.0 139.040405 21.0 149.987106 103.0 152.011597 97.0 157.014404 34.0 167.034897 325.0 167.071503 85.0 175.024506 150.0 180.031296 20.0 188.000107 175.0 188.969498 28.0 188.986298 718.0 189.002594 30.0 193.034607 28.0 193.049896 21.0 208.065796 22.0 210.968094 120.0 211.059296 19.0 230.043503 64.0 264.050903 20.0 282.078613 68.0 299.076294 27.0 308.081909 33.0 326.068604 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327756 PEPMASS=253.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 164.0367 Da; putative annotation: N/A; putative formula: C3H8N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327756 SCANS=6217 55.018902 47.0 57.034599 26.0 58.006001 72.0 59.006699 11.0 59.013901 999.0 59.017502 14.0 59.022598 11.0 66.034897 10.0 71.014 643.0 72.993202 100.0 73.029701 42.0 83.013802 35.0 85.029602 124.0 87.008797 40.0 89.018097 12.0 89.024498 615.0 89.029404 11.0 91.040199 77.0 95.014099 34.0 99.008499 11.0 101.024498 449.0 113.024498 232.0 114.056099 463.0 116.0718 481.0 119.035103 297.0 124.040398 38.0 125.024101 10.0 131.035095 33.0 143.035004 51.0 149.0457 28.0 161.0457 65.0 179.050705 109.0 215.983505 11.0 253.060699 324.0 253.086395 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327757 PEPMASS=349.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 32.0271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327757 SCANS=6218 95.050102 11.0 109.066002 11.0 113.097298 18.0 163.113007 15.0 177.128601 10.0 191.108093 11.0 191.144394 24.0 193.160202 11.0 206.1315 14.0 209.118805 13.0 219.140396 39.0 219.175507 78.0 221.118805 18.0 223.134293 89.0 235.134399 50.0 245.191193 11.0 255.212494 13.0 271.207306 12.0 273.2229 466.0 275.202393 12.0 278.15271 10.0 299.202087 22.0 317.212799 999.0 334.21579 236.0 349.201294 11.0 349.239014 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327758 PEPMASS=473.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 294.1248 Da; putative annotation: N/A; putative formula: C11H22N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D5_Tomato_170406203147:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327758 SCANS=6219 55.018002 11.0 57.0341 48.0 59.013302 632.0 68.995499 10.0 71.013298 366.0 72.9925 30.0 73.029099 45.0 83.013496 28.0 83.0494 37.0 85.028999 101.0 87.008301 42.0 87.044502 14.0 89.0186 10.0 89.024498 266.0 93.034103 24.0 95.013397 23.0 99.0084 37.0 99.044899 67.0 101.017601 10.0 101.024597 263.0 112.985901 31.0 113.024902 125.0 119.034897 75.0 161.025101 13.0 167.0336 24.0 211.077393 36.0 213.093002 35.0 223.075897 11.0 225.093094 13.0 235.077606 14.0 265.120209 18.0 273.074799 26.0 293.11911 341.0 311.130707 364.0 311.167389 11.0 313.144409 87.0 473.183014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327759 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 236.1416 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S6:scan:3279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327759 SCANS=6220 51.478199 42.0 59.012402 999.0 60.015701 59.0 61.9869 64.0 62.069199 47.0 71.012398 222.0 85.028198 56.0 89.022903 207.0 99.408302 63.0 99.572701 44.0 100.343399 46.0 101.023102 75.0 111.124802 46.0 113.023003 96.0 119.033501 78.0 153.018097 100.0 161.044998 100.0 163.513504 51.0 179.055099 202.0 415.192413 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327760 PEPMASS=166.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrogallol - 40.0 eV (delta mass: 41.9742 Da; putative annotation: N/A; putative formula: CH-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:2608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327760 SCANS=6221 67.018501 71.0 69.034203 241.0 79.0187 45.0 79.957199 21.0 81.034401 29.0 83.013702 28.0 85.029404 10.0 95.013802 145.0 97.029503 135.0 107.013802 11.0 108.045502 11.0 123.008904 46.0 124.016602 84.0 125.024399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327761 PEPMASS=521.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 215.0551 Da; putative annotation: N/A; putative formula: C8H13N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327761 SCANS=6222 52.136398 35.0 66.372902 33.0 74.024597 76.0 99.056503 52.0 128.035507 277.0 143.046295 456.0 146.045898 55.0 153.066406 35.0 160.007507 133.0 177.033905 70.0 179.046204 110.0 210.088303 103.0 254.078003 113.0 272.088593 210.0 288.067413 58.0 306.076508 999.0 306.114685 74.0 485.88031 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327762 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 284.0892 Da; putative annotation: N/A; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327762 SCANS=6223 57.033699 25.0 59.012901 158.0 71.013 57.0 72.992302 13.0 73.028702 11.0 75.008003 122.0 85.0289 355.0 87.008301 48.0 89.023903 30.0 95.013397 132.0 99.0084 145.0 103.003502 73.0 107.050003 232.0 111.008598 13.0 113.0243 999.0 114.027702 25.0 115.003502 43.0 117.019203 74.0 129.019302 62.0 157.013901 29.0 175.024704 232.0 265.071808 27.0 283.082214 894.0 284.08551 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327763 PEPMASS=377.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 203.9624 Da; putative annotation: N/A; putative formula: C10H5O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E4_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327763 SCANS=6224 53.9011 22.0 56.4328 21.0 57.732101 23.0 61.230099 25.0 68.9431 26.0 70.143204 22.0 78.654503 25.0 84.370003 27.0 84.766899 25.0 93.033203 136.0 102.291603 26.0 111.0438 161.0 112.984596 84.0 113.896599 31.0 125.560204 25.0 133.391495 25.0 137.022995 52.0 143.0345 41.0 151.129303 25.0 155.034302 110.0 163.686996 30.0 172.966293 33.0 173.044601 999.0 190.109695 36.0 193.896606 30.0 212.911606 30.0 214.481903 25.0 228.144302 29.0 235.4767 26.0 241.032898 729.0 241.044296 44.0 341.214813 27.0 341.900787 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327764 PEPMASS=523.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 374.1573 Da; putative annotation: N/A; putative formula: C15H14N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327764 SCANS=6225 51.024799 68.0 56.871799 67.0 57.0345 70.0 59.013901 999.0 71.013901 589.0 72.993103 76.0 78.959099 346.0 79.208397 77.0 81.488297 82.0 85.029602 143.0 89.024498 717.0 91.462303 137.0 96.969704 209.0 99.008797 109.0 101.024399 182.0 107.013702 132.0 113.0243 93.0 124.016701 174.0 125.024399 351.0 125.060402 102.0 131.035004 122.0 136.220398 101.0 149.045395 237.0 169.013702 110.0 178.024506 107.0 183.102707 953.0 272.887512 99.0 309.662292 99.0 437.893799 100.0 463.127899 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327765 PEPMASS=522.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoiberin CollisionEnergy:205060 (delta mass: 100.9507 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_57_st2a_Amb_6h_5ul_ddms2:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327765 SCANS=6226 50.113899 35.0 50.7421 39.0 51.322201 33.0 61.987202 75.0 70.867897 38.0 74.859802 39.0 74.873398 35.0 74.989899 225.0 79.519203 38.0 79.9562 174.0 95.951103 663.0 96.9589 999.0 103.191002 45.0 104.576103 43.0 109.083 37.0 116.060997 45.0 135.131104 43.0 144.139999 40.0 166.691101 40.0 195.032196 48.0 195.753601 47.0 209.659698 39.0 215.649094 40.0 216.253998 161.0 279.230286 41.0 287.639404 40.0 303.475891 62.0 330.610687 51.0 358.027588 88.0 422.023895 266.0 431.323395 47.0 438.035889 44.0 443.487488 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327766 PEPMASS=1095.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 768.3243 Da; putative annotation: N/A; putative formula: C40H40N12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327766 SCANS=6227 50.706902 30.0 54.223202 24.0 59.013 31.0 59.5812 30.0 63.2589 25.0 66.097099 26.0 71.013298 48.0 74.287598 27.0 75.020699 27.0 76.037201 27.0 83.049599 206.0 87.044601 49.0 89.0243 34.0 100.423401 29.0 101.0606 34.0 109.029503 42.0 109.8302 31.0 114.732399 35.0 121.029297 333.0 136.234299 32.0 147.045303 88.0 170.082794 33.0 179.071594 101.0 205.086807 852.0 206.090698 115.0 209.970093 32.0 218.568298 36.0 258.802795 32.0 327.123688 999.0 328.127014 191.0 356.497589 31.0 364.033691 35.0 374.292786 31.0 420.756989 39.0 449.415985 33.0 459.165894 72.0 547.219482 154.0 602.245117 44.0 635.80542 36.0 775.660278 46.0 790.169678 47.0 797.204285 40.0 890.225403 40.0 966.515503 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327767 PEPMASS=713.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 186.0527 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run63:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327767 SCANS=6228 83.050102 51.0 109.029503 38.0 111.045097 85.0 121.029503 447.0 123.045097 80.0 137.024399 114.0 155.035004 117.0 157.050598 104.0 179.056198 15.0 202.078796 31.0 343.285492 13.0 389.124512 12.0 405.11911 74.0 421.114105 13.0 487.327911 22.0 505.338013 723.0 527.155579 999.0 545.165588 19.0 667.202026 286.0 667.390381 83.0 713.206787 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327768 PEPMASS=460.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 231.1903 Da; putative annotation: N/A; putative formula: C10H25N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327768 SCANS=6229 78.958504 115.0 96.969597 185.0 138.980194 107.0 139.983002 27.0 168.076401 23.0 186.088501 28.0 211.000595 409.0 211.018204 22.0 212.004303 416.0 228.983002 13.0 229.011597 999.0 230.014694 980.0 362.047913 56.0 386.170898 115.0 398.157715 18.0 416.180511 64.0 418.002106 18.0 430.196991 37.0 460.01651 53.0 460.037201 39.0 460.199799 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327769 PEPMASS=428.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 152.9874 Da; putative annotation: N/A; putative formula: C6H3NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:3396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327769 SCANS=6230 78.9599 41.0 96.970497 87.0 106.980698 22.0 124.009399 24.0 134.048599 45.0 135.0327 50.0 136.026001 33.0 152.002701 999.0 158.925095 67.0 160.931396 108.0 177.039902 71.0 256.997314 23.0 257.012604 34.0 275.017212 600.0 408.017303 57.0 410.004211 14.0 410.031403 29.0 428.022705 390.0 428.077209 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327770 PEPMASS=379.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 120.0753 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327770 SCANS=6231 78.958397 117.0 96.9683 268.0 138.979294 30.0 168.990097 33.0 198.914703 123.0 199.001007 111.0 199.011795 24.0 259.020996 999.0 360.961212 16.0 378.962311 50.0 378.99881 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327771 PEPMASS=444.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 251.9432 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_B:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327771 SCANS=6232 51.315498 40.0 59.012402 483.0 71.012398 268.0 72.348297 41.0 72.9916 586.0 73.028198 181.0 75.867401 34.0 85.028099 251.0 86.9562 36.0 89.023102 252.0 96.126404 41.0 101.023102 189.0 103.002296 305.0 113.023102 829.0 118.9916 170.0 119.015999 235.0 131.033905 224.0 133.013397 72.0 163.023895 55.0 175.023697 45.0 193.034805 999.0 234.544403 39.0 268.927002 44.0 344.034393 48.0 427.286987 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327772 PEPMASS=455.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYURIDINE CollisionEnergy:102040 (delta mass: 228.075 Da; putative annotation: N/A; putative formula: C11H19O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327772 SCANS=6233 71.965302 21.0 94.028397 137.0 111.0186 49.0 112.0392 11.0 119.015503 25.0 136.039307 121.0 137.0345 32.0 148.061798 204.0 184.060699 999.0 185.064102 29.0 227.0672 939.0 228.069901 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327773 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 222.0742 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327773 SCANS=6234 50.519001 102.0 56.844601 91.0 59.013599 623.0 71.013802 763.0 73.029404 129.0 73.496597 111.0 81.246101 97.0 85.029404 165.0 88.111702 99.0 89.0243 424.0 97.029297 163.0 101.024101 999.0 113.024399 152.0 157.975998 111.0 161.045303 607.0 179.055405 896.0 213.212204 807.0 221.066193 523.0 304.88739 258.0 341.110199 111.0 383.121094 206.0 474.333008 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327774 PEPMASS=987.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 322.0945 Da; putative annotation: N/A; putative formula: C20H19PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327774 SCANS=6235 59.014 125.0 64.199799 21.0 71.014099 302.0 72.993401 31.0 73.029701 317.0 75.009003 49.0 80.9655 25.0 81.035202 26.0 83.014099 89.0 85.029701 142.0 87.0093 65.0 89.024803 291.0 95.014999 40.0 97.0299 256.0 99.008797 46.0 100.040703 45.0 101.024803 640.0 113.024902 382.0 113.034798 23.0 115.040802 88.0 119.0354 107.0 125.025002 169.0 129.019897 28.0 131.035706 79.0 141.021103 23.0 143.0354 242.0 154.050995 21.0 159.030502 38.0 161.046204 999.0 179.0569 336.0 179.102402 22.0 221.067001 180.0 245.067596 34.0 263.078613 156.0 305.085388 24.0 323.100006 103.0 341.110687 186.0 365.108795 44.0 383.11911 260.0 425.133514 132.0 485.150391 126.0 503.161285 87.0 545.173584 262.0 569.182007 33.0 587.183777 222.0 647.207825 277.0 665.217224 29.0 707.228088 406.0 749.237183 110.0 987.323975 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327775 PEPMASS=490.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.922 Da; putative annotation: N/A; putative formula: C8H12OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327775 SCANS=6236 54.157101 19.0 59.012402 118.0 59.923599 19.0 63.173199 17.0 71.012199 27.0 71.2425 19.0 75.007401 53.0 78.957497 42.0 85.027901 206.0 89.528801 18.0 95.012398 94.0 99.006897 84.0 103.002296 54.0 110.939598 20.0 112.9366 121.0 113.022598 972.0 113.910103 23.0 114.933403 38.0 115.002502 27.0 116.473999 20.0 117.017601 30.0 129.017303 21.0 140.989807 17.0 152.297302 19.0 175.022797 337.0 197.598495 19.0 220.151505 25.0 232.241104 23.0 286.970612 40.0 288.967804 305.0 289.002686 29.0 290.964996 156.0 322.94931 70.0 324.943512 114.0 325.94339 22.0 326.941986 999.0 348.923401 27.0 408.943207 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327776 PEPMASS=401.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 60.0181 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:8878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327776 SCANS=6237 55.127201 24.0 59.012299 999.0 60.2533 27.0 61.986801 25.0 71.012299 342.0 72.991501 300.0 73.028198 69.0 74.022903 28.0 75.007202 77.0 78.957497 23.0 79.955902 47.0 80.963997 32.0 81.181503 22.0 85.027901 155.0 87.007301 77.0 89.022797 546.0 89.622299 26.0 99.330399 24.0 100.840698 29.0 101.022598 300.0 103.002296 99.0 104.608498 26.0 113.022697 404.0 119.033096 263.0 129.017105 30.0 131.033096 85.0 133.963501 30.0 141.015106 208.0 143.033798 36.0 154.995102 201.0 161.043793 69.0 179.054001 166.0 193.034302 133.0 194.980392 77.0 195.237198 24.0 221.153107 76.0 222.7565 28.0 225.148102 55.0 236.969803 230.0 236.992996 146.0 237.1091 271.0 259.10611 25.0 319.113007 55.0 341.107086 660.0 401.168488 400.0 401.223297 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327777 PEPMASS=486.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.928 Da; putative annotation: N/A; putative formula: C4H8O10S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327777 SCANS=6238 57.0331 17.0 59.012299 89.0 71.012398 16.0 75.007103 44.0 78.957901 11.0 85.027901 163.0 87.007202 19.0 89.022903 11.0 95.012001 83.0 99.007202 61.0 103.001801 54.0 110.939201 163.0 110.947304 14.0 113.022598 771.0 115.002403 11.0 116.971001 13.0 117.0177 22.0 128.0336 11.0 129.0177 19.0 141.015503 12.0 152.9944 11.0 157.012299 23.0 175.022797 328.0 286.970795 433.0 322.947693 999.0 323.951111 19.0 344.928314 14.0 404.948792 300.0 426.906586 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327778 PEPMASS=396.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 203.0147 Da; putative annotation: N/A; putative formula: C9H5N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327778 SCANS=6239 57.973999 30.0 59.012299 221.0 64.950897 47.0 69.044197 56.0 71.012299 113.0 72.991501 260.0 73.027901 64.0 74.005402 448.0 78.957497 213.0 80.963402 35.0 85.027802 85.0 86.023003 173.0 89.022598 116.0 95.0233 142.0 96.967903 495.0 100.038498 30.0 101.022598 115.0 103.001999 127.0 111.091003 233.0 113.022697 299.0 113.033501 42.0 114.017799 65.0 124.0056 257.0 128.033493 69.0 129.0177 35.0 131.033005 115.0 133.012604 77.0 135.054199 70.0 137.070007 127.0 146.043503 70.0 151.982697 366.0 155.080597 461.0 157.012497 30.0 163.022705 33.0 166.973694 37.0 175.022797 57.0 177.031799 46.0 181.060196 284.0 193.033493 999.0 199.070496 504.0 213.031799 36.0 220.019394 60.0 221.296097 32.0 225.049896 430.0 243.060394 40.0 259.038513 46.0 271.998291 232.0 322.040802 28.0 335.071686 45.0 396.095795 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327779 PEPMASS=787.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of aloesin (delta mass: 394.1257 Da; putative annotation: N/A; putative formula: C13H23N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327779 SCANS=6240 75.365601 14.0 189.053406 20.0 194.3629 12.0 203.062607 50.0 204.076706 25.0 213.0616 17.0 231.067307 129.0 234.047501 21.0 245.078201 125.0 261.074402 12.0 273.075989 787.0 274.084015 50.0 285.069611 16.0 303.094788 25.0 315.080292 18.0 315.474213 12.0 324.173492 13.0 388.820007 13.0 392.295013 13.0 392.531799 20.0 392.573303 11.0 393.11911 999.0 394.119293 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327780 PEPMASS=891.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Apigenin 7-glucuronide (delta mass: 446.0829 Da; putative annotation: N/A; putative formula: C18H18N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_2999:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327780 SCANS=6241 99.013397 32.0 103.004303 27.0 113.026398 146.0 175.024902 138.0 269.047485 664.0 270.051086 15.0 445.079987 999.0 446.078491 85.0 891.164673 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327781 PEPMASS=968.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 485.1002 Da; putative annotation: N/A; putative formula: C31H20NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_GE3_01_3125:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327781 SCANS=6242 95.011902 15.0 114.973198 17.0 125.0233 105.0 136.988998 21.0 143.031097 17.0 151.002304 44.0 167.999695 32.0 169.013794 735.0 184.038193 20.0 187.029297 16.0 199.093002 16.0 211.023605 262.0 212.027298 21.0 226.917801 15.0 241.0345 64.0 245.926407 15.0 271.044403 443.0 281.936401 60.0 313.056396 140.0 314.07019 17.0 315.949005 19.0 331.070007 76.0 332.071289 29.0 353.931702 23.0 411.945007 15.0 413.960693 37.0 431.954803 63.0 432.949188 14.0 432.983612 15.0 446.935303 22.0 446.969391 18.0 469.950409 30.0 483.079498 999.0 483.164703 16.0 484.083008 124.0 485.091309 26.0 487.927887 14.0 497.991302 17.0 503.959686 59.0 509.961487 30.0 523.955078 64.0 543.69812 23.0 543.963684 201.0 544.963074 75.0 593.960205 17.0 718.963928 15.0 735.91333 15.0 785.993408 83.0 805.992371 740.0 806.989319 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327782 PEPMASS=1031.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 260.0953 Da; putative annotation: N/A; putative formula: C17H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_RG4_01_3007:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327782 SCANS=6243 109.949898 38.0 148.019196 12.0 151.001404 43.0 155.669601 24.0 163.005005 13.0 175.005096 18.0 200.050293 26.0 205.010406 25.0 227.030701 26.0 229.047501 23.0 243.0242 31.0 246.591293 10.0 255.029007 35.0 269.046906 22.0 271.024292 66.0 272.047913 49.0 298.121704 11.0 299.020508 564.0 299.461914 18.0 300.028198 123.0 301.035492 962.0 301.947601 16.0 302.041595 30.0 313.036591 26.0 325.037109 13.0 343.048004 13.0 354.132507 11.0 363.013885 16.0 403.044891 22.0 428.913086 12.0 462.087494 115.0 462.529602 18.0 463.088104 254.0 464.061401 22.0 565.1745 12.0 609.132812 71.0 610.11499 19.0 610.175293 14.0 770.28363 12.0 770.557617 11.0 771.197815 999.0 771.368286 26.0 772.207825 190.0 773.247009 35.0 799.147217 23.0 1031.543823 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327783 PEPMASS=457.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 255.0117 Da; putative annotation: N/A; putative formula: C10H10NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327783 SCANS=6244 59.013901 20.0 72.993103 25.0 79.044601 11.0 80.965202 12.0 81.034798 12.0 86.009697 12.0 87.485802 11.0 96.156097 14.0 97.047997 12.0 112.033699 13.0 112.796997 17.0 113.024498 17.0 147.677597 14.0 149.164398 13.0 151.076401 15.0 152.730392 14.0 152.741806 16.0 152.798401 14.0 152.823395 13.0 191.106995 16.0 193.086899 15.0 202.068497 11.0 202.078705 999.0 203.082397 131.0 219.103394 14.0 221.654099 12.0 328.43869 18.0 351.109009 24.0 351.801086 14.0 369.120514 34.0 382.152893 14.0 391.983398 14.0 395.099304 26.0 395.132294 27.0 413.109589 54.0 413.139801 23.0 439.088989 47.0 439.127594 31.0 457.097504 219.0 457.13269 220.0 457.173798 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327784 PEPMASS=602.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 427.1753 Da; putative annotation: N/A; putative formula: C23H29N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327784 SCANS=6245 52.944302 34.0 55.8951 38.0 59.0135 72.0 67.767197 42.0 85.029297 161.0 95.013901 71.0 99.009003 61.0 103.003601 114.0 113.016998 87.0 113.024399 999.0 117.019203 41.0 117.609596 50.0 126.432602 43.0 129.018997 41.0 139.924103 43.0 145.062195 194.0 157.012405 54.0 162.055893 293.0 175.024597 456.0 225.483093 43.0 259.933289 48.0 263.104004 262.0 264.256287 48.0 335.827087 59.0 338.088715 890.0 360.067902 55.0 402.755402 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327785 PEPMASS=525.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.2097 Da; putative annotation: N/A; putative formula: C13H30N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327785 SCANS=6246 59.013599 41.0 71.013702 34.0 75.008698 24.0 85.029404 95.0 95.013802 38.0 99.008698 35.0 103.003601 34.0 113.024399 440.0 115.003403 12.0 117.019203 16.0 129.019104 13.0 175.024704 235.0 349.201996 999.0 525.23291 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327786 PEPMASS=524.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 183.0539 Da; putative annotation: N/A; putative formula: C9H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327786 SCANS=6247 51.461201 44.0 53.591301 43.0 60.550301 46.0 73.029099 77.0 74.358101 51.0 78.985603 77.0 89.0242 154.0 97.029198 110.0 101.024101 315.0 109.522499 55.0 113.024597 72.0 113.258003 57.0 115.039902 57.0 119.034897 118.0 138.056107 193.0 143.035004 164.0 161.045303 999.0 169.744507 53.0 179.055603 409.0 180.034195 106.0 182.014206 314.0 182.029205 136.0 182.047394 476.0 221.066803 168.0 263.076294 78.0 311.01889 61.0 312.994293 62.0 341.109009 123.0 495.100586 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327787 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 44.0836 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:9623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327787 SCANS=6248 99.0812 609.0 111.080002 86.0 127.083 184.0 129.094894 93.0 184.056 443.0 185.058197 999.0 185.1241 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327788 PEPMASS=560.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 351.1431 Da; putative annotation: N/A; putative formula: C16H21N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327788 SCANS=6249 57.0336 59.0 59.013 47.0 65.175797 34.0 67.968597 39.0 74.113297 38.0 74.4235 33.0 85.028503 999.0 108.914803 34.0 129.018402 123.0 144.728806 42.0 147.029205 253.0 149.627594 34.0 173.008698 37.0 174.198395 37.0 190.506897 36.0 191.018997 843.0 199.778107 34.0 219.473206 41.0 443.093414 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327789 PEPMASS=385.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 194.0218 Da; putative annotation: N/A; putative formula: C9H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327789 SCANS=6250 51.0191 72.0 53.18 71.0 54.974899 67.0 57.033401 87.0 59.012699 84.0 63.8997 74.0 70.548897 76.0 73.007103 71.0 74.023804 102.0 74.137398 65.0 74.778999 69.0 78.958 81.0 85.028503 999.0 85.378899 82.0 96.959198 95.0 112.388802 77.0 115.356499 91.0 118.521103 71.0 123.007599 86.0 127.161499 79.0 129.018494 144.0 137.022598 83.0 147.029007 132.0 149.023407 397.0 158.924606 140.0 184.108505 94.0 186.204498 89.0 191.018906 356.0 193.013397 349.0 209.029602 229.0 211.0242 99.0 217.072693 122.0 227.139404 123.0 243.6371 73.0 259.021088 98.0 259.533905 73.0 266.151611 74.0 303.509491 153.0 325.459412 77.0 341.182312 202.0 385.209198 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327790 PEPMASS=455.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 264.0743 Da; putative annotation: N/A; putative formula: C12H12N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327790 SCANS=6251 54.4632 41.0 57.033501 94.0 59.012699 148.0 67.279999 46.0 75.732002 41.0 84.020699 50.0 85.025497 77.0 85.028397 999.0 96.9589 156.0 98.954697 167.0 100.590401 45.0 100.932297 71.0 101.023102 61.0 102.128899 46.0 110.7407 48.0 115.439697 39.0 116.927399 46.0 121.893097 45.0 122.336197 43.0 129.018204 139.0 130.5504 43.0 145.027893 52.0 147.0289 123.0 158.937805 82.0 163.038498 78.0 178.050003 53.0 180.156097 49.0 187.0504 170.0 191.018906 899.0 202.979706 88.0 207.101395 95.0 209.029495 938.0 219.076904 100.0 219.101898 63.0 219.861206 86.0 246.970306 417.0 247.094299 165.0 263.066406 170.0 278.960388 69.0 289.106293 56.0 303.5047 58.0 358.271393 47.0 373.654907 49.0 374.980591 94.0 387.16571 271.0 391.267395 46.0 409.148712 208.0 422.2276 53.0 455.092896 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327791 PEPMASS=666.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 163.0846 Da; putative annotation: N/A; putative formula: C6H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327791 SCANS=6252 59.012798 194.0 66.735199 65.0 68.8564 63.0 71.012802 128.0 73.028297 111.0 74.254601 56.0 75.798599 60.0 75.801498 69.0 81.779404 65.0 83.423401 60.0 83.820396 63.0 88.171204 79.0 89.0233 299.0 101.023399 262.0 105.321198 62.0 109.564903 69.0 113.023201 226.0 119.033997 161.0 143.033707 102.0 161.0448 277.0 179.055405 359.0 221.066299 327.0 225.752701 74.0 317.382812 65.0 355.189514 70.0 503.161407 999.0 530.327576 67.0 571.007874 72.0 666.216797 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327792 PEPMASS=708.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 388.2806 Da; putative annotation: N/A; putative formula: C18H40N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327792 SCANS=6253 126.091103 13.0 130.086197 51.0 161.0961 20.0 163.111801 777.0 164.115005 18.0 191.106705 19.0 276.062805 11.0 276.196991 82.0 320.186798 999.0 321.189392 25.0 322.194 11.0 387.170105 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327793 PEPMASS=670.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 472.1599 Da; putative annotation: N/A; putative formula: C23H36O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327793 SCANS=6254 80.049004 11.0 81.033096 62.0 82.028297 331.0 83.048897 13.0 84.043999 38.0 85.028 33.0 92.049103 44.0 94.028297 97.0 95.012398 16.0 98.059601 19.0 107.036301 40.0 107.048798 17.0 108.044098 801.0 109.028198 23.0 110.023499 25.0 110.0597 53.0 111.043701 16.0 112.039001 231.0 124.039101 68.0 126.054901 49.0 134.023605 12.0 136.0392 999.0 143.033798 12.0 147.031403 197.0 154.050003 10.0 160.039505 16.0 164.016602 10.0 177.029694 253.0 189.029602 18.0 192.066193 24.0 198.0401 209.0 230.069107 49.0 260.067505 37.0 300.087006 15.0 360.098907 20.0 435.132599 15.0 453.141998 50.0 471.153015 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327794 PEPMASS=545.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.0397 Da; putative annotation: N/A; putative formula: C22H11O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_112NEG:scan:5279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327794 SCANS=6255 58.094898 11.0 61.9888 71.0 68.903503 10.0 71.014397 45.0 71.955101 11.0 72.993599 11.0 75.0093 37.0 85.030296 308.0 87.009499 24.0 89.025398 24.0 95.014801 165.0 96.313599 10.0 99.009697 84.0 101.025299 16.0 103.004799 57.0 109.013 25.0 113.025497 935.0 114.230499 13.0 115.004601 20.0 117.0205 28.0 121.966599 11.0 129.020599 24.0 130.639206 14.0 131.036194 17.0 146.328796 13.0 150.039902 190.0 152.028793 303.0 157.016205 12.0 173.347702 11.0 175.026703 349.0 178.4104 10.0 193.037506 167.0 215.205399 10.0 219.727203 10.0 262.049286 999.0 306.039612 39.0 482.073395 348.0 544.286499 37.0 545.21283 27.0 545.29071 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327795 PEPMASS=343.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ractopamine (delta mass: 43.0519 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A9:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327795 SCANS=6256 97.065399 21.0 123.081398 11.0 125.097099 300.0 143.107605 22.0 155.107697 29.0 171.102707 27.0 173.118103 132.0 177.092697 12.0 178.0952 11.0 187.097504 132.0 197.118607 11.0 201.112 29.0 281.212097 40.0 299.165009 78.0 300.168488 999.0 325.203186 35.0 343.212494 284.0 343.248688 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327796 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327796 SCANS=6257 57.034401 60.0 59.013699 256.0 67.019096 11.0 68.995697 16.0 71.013901 142.0 72.993202 44.0 73.029701 25.0 75.008797 232.0 85.029602 576.0 86.032898 20.0 87.008797 98.0 89.024498 64.0 95.014 203.0 99.008904 239.0 99.925797 13.0 101.024597 23.0 103.003799 58.0 103.920303 14.0 111.008797 18.0 112.985703 58.0 113.024597 999.0 114.027901 51.0 115.0037 54.0 116.928902 22.0 117.019402 124.0 121.066002 496.0 122.069298 34.0 125.097099 12.0 129.019501 82.0 139.004105 16.0 157.014404 35.0 163.061005 26.0 175.024994 147.0 182.955399 12.0 187.097702 26.0 228.013596 30.0 228.977798 23.0 261.134796 31.0 279.088715 19.0 297.098907 255.0 297.133514 16.0 297.2435 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327797 PEPMASS=444.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chlorounguinol (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327797 SCANS=6258 51.3937 20.0 51.9263 19.0 53.710499 21.0 61.491402 24.0 77.606201 24.0 106.200798 23.0 117.151299 24.0 123.098297 25.0 157.004898 51.0 159.954803 23.0 182.984604 41.0 194.670197 30.0 251.146301 23.0 260.024414 38.0 267.102905 46.0 279.1008 46.0 295.096497 43.0 300.056885 108.0 303.042389 348.0 315.079193 310.0 323.09259 50.0 359.068909 999.0 374.606903 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327798 PEPMASS=491.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 298.1789 Da; putative annotation: N/A; putative formula: C17H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327798 SCANS=6259 59.012501 529.0 68.166901 121.0 71.012497 281.0 72.988197 156.0 72.991402 780.0 73.028099 202.0 73.420197 132.0 82.8936 160.0 85.028198 654.0 85.231499 126.0 89.023102 170.0 97.983803 165.0 101.023003 191.0 103.002296 414.0 113.022903 999.0 125.245598 145.0 131.034302 201.0 131.147293 145.0 146.041901 153.0 193.034897 548.0 215.433304 167.0 408.498993 175.0 420.036102 185.0 486.5849 185.0 491.216003 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327799 PEPMASS=519.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.2959 Da; putative annotation: N/A; putative formula: C19H41N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327799 SCANS=6260 55.192699 10.0 57.034401 44.0 57.050598 12.0 59.013599 137.0 71.013603 170.0 72.992897 153.0 73.029404 28.0 75.008499 67.0 85.029297 363.0 87.008598 29.0 89.0242 89.0 95.013802 87.0 95.982803 10.0 99.008698 21.0 101.024399 32.0 103.003502 45.0 113.0243 999.0 115.003601 75.0 129.018997 18.0 131.034897 42.0 131.716293 12.0 133.014206 140.0 149.565201 12.0 157.013504 26.0 175.009293 18.0 175.024902 242.0 176.187302 12.0 193.035904 58.0 228.227097 12.0 297.281189 14.0 299.202789 150.0 325.1828 33.0 338.334412 15.0 343.192505 196.0 343.286804 156.0 519.230103 38.0 519.32373 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327800 PEPMASS=755.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 580.0301 Da; putative annotation: N/A; putative formula: C32H20O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327800 SCANS=6261 57.0331 18.0 58.334499 14.0 59.012402 109.0 63.014 13.0 71.012398 31.0 73.027702 16.0 74.023201 288.0 75.007301 49.0 80.782303 24.0 85.028 243.0 87.007004 17.0 95.0121 125.0 99.007004 108.0 103.0019 55.0 110.939301 79.0 112.936501 145.0 113.022697 999.0 114.025803 27.0 115.002403 23.0 117.017799 42.0 129.017593 34.0 157.012894 25.0 175.023102 333.0 192.064697 179.0 286.970886 162.0 288.968414 303.0 322.946594 25.0 324.94519 625.0 388.508911 18.0 407.118713 47.0 539.998901 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327801 PEPMASS=666.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 283.0867 Da; putative annotation: N/A; putative formula: C15H14N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327801 SCANS=6262 51.103199 23.0 62.322399 21.0 63.6492 22.0 64.468903 24.0 71.0121 30.0 74.989403 31.0 78.957603 38.0 80.776199 32.0 86.967003 24.0 86.989098 40.0 114.931999 24.0 129.598999 26.0 134.045303 999.0 135.028595 36.0 144.380295 26.0 148.177994 24.0 150.041 34.0 172.547897 24.0 188.036102 62.0 267.07309 56.0 282.079987 25.0 284.302795 24.0 383.111786 586.0 398.051086 33.0 405.72049 25.0 546.729126 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327802 PEPMASS=619.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.2413 Da; putative annotation: N/A; putative formula: C18H33N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:12770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327802 SCANS=6263 50.1828 21.0 50.4147 16.0 51.292702 18.0 51.420399 22.0 53.201401 19.0 59.013199 450.0 59.116199 19.0 60.016602 19.0 61.987701 19.0 62.040298 20.0 71.013397 334.0 72.1502 21.0 74.7901 20.0 77.100403 24.0 77.518501 24.0 77.800102 23.0 83.013496 23.0 85.029198 30.0 87.0084 108.0 89.0242 772.0 91.9142 37.0 101.0243 382.0 102.956703 33.0 112.985603 92.0 113.024498 288.0 116.575897 30.0 119.035004 299.0 125.024696 24.0 127.760101 24.0 131.034897 30.0 143.035004 116.0 152.996399 26.0 161.045395 54.0 179.056107 203.0 187.768906 28.0 244.794601 22.0 249.185898 999.0 250.189102 193.0 291.196503 35.0 312.254486 32.0 323.098602 35.0 341.108704 177.0 342.113007 26.0 355.437897 29.0 594.594421 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327803 PEPMASS=651.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 310.214 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:11125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327803 SCANS=6264 51.001099 111.0 54.148399 113.0 56.481899 124.0 59.013 468.0 64.304001 132.0 66.665901 121.0 71.0131 443.0 73.028603 145.0 77.483498 130.0 84.911903 154.0 85.028999 229.0 89.024002 521.0 101.024101 442.0 112.985298 213.0 113.0243 394.0 115.8881 177.0 119.034798 156.0 125.0243 180.0 147.249695 144.0 174.955994 494.0 183.138901 999.0 184.319504 174.0 203.071503 212.0 215.250595 171.0 227.128693 320.0 231.412094 161.0 294.368103 181.0 327.217285 724.0 328.003815 144.0 328.220398 230.0 382.987488 159.0 394.730713 145.0 406.956604 176.0 564.114685 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327804 PEPMASS=603.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 276.1208 Da; putative annotation: N/A; putative formula: C12H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:11017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327804 SCANS=6265 55.729099 36.0 59.0131 67.0 71.013199 51.0 71.176498 56.0 78.464699 50.0 78.554802 39.0 78.759598 40.0 79.448502 44.0 83.049599 241.0 83.453903 54.0 97.643898 42.0 109.029503 94.0 109.8946 39.0 112.985703 198.0 113.024803 47.0 113.060898 67.0 121.029297 246.0 122.695396 45.0 135.045395 67.0 136.059204 47.0 142.2323 42.0 147.045395 95.0 167.901199 45.0 167.908295 48.0 169.014496 85.0 179.071396 106.0 179.491592 42.0 187.486404 47.0 203.071899 50.0 204.075806 56.0 205.086899 839.0 206.0905 71.0 275.019897 45.0 300.999207 86.0 302.003815 51.0 304.596313 51.0 320.101715 45.0 326.117798 50.0 327.123688 999.0 328.126587 233.0 378.653595 47.0 400.810913 56.0 415.535614 61.0 465.978607 46.0 574.565918 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327805 PEPMASS=629.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327805 SCANS=6266 51.5994 81.0 52.011398 79.0 53.805 89.0 54.645 79.0 56.810501 73.0 67.974701 81.0 68.475601 80.0 68.679802 87.0 73.278198 77.0 81.004898 84.0 82.868896 113.0 83.049698 216.0 89.024002 114.0 112.985703 137.0 121.029404 227.0 131.5327 109.0 137.6203 100.0 146.466705 110.0 169.014297 285.0 181.490005 101.0 189.226196 98.0 205.087006 695.0 206.090393 107.0 258.095001 97.0 300.028198 321.0 301.0354 253.0 323.501495 99.0 327.123688 999.0 328.126495 195.0 328.232605 100.0 338.827393 96.0 343.325806 118.0 356.605713 107.0 477.177307 118.0 541.932983 107.0 550.140381 121.0 566.050415 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327806 PEPMASS=910.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 593.407 Da; putative annotation: N/A; putative formula: C31H56N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_GC5_01_8416:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327806 SCANS=6267 131.049301 39.0 147.044601 10.0 149.058105 11.0 160.014999 19.0 175.038101 64.0 187.039001 21.0 273.14859 45.0 299.124695 10.0 317.138306 999.0 318.141998 115.0 592.371582 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327807 PEPMASS=596.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 46.0033 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TF_B_Hilic_Neg:scan:4582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327807 SCANS=6268 173.403702 80.0 173.413101 21.0 237.220901 58.0 251.236496 55.0 263.236603 30.0 265.253204 12.0 268.263092 48.0 269.247498 22.0 294.278595 198.0 308.294006 49.0 310.273499 24.0 324.288513 11.0 502.498413 36.0 518.491272 44.0 520.507629 53.0 550.518188 999.0 596.527771 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327808 PEPMASS=437.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.1322 Da; putative annotation: N/A; putative formula: C7H18N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327808 SCANS=6269 59.011902 64.0 59.012299 99.0 59.012699 96.0 59.0131 61.0 71.012299 73.0 71.012901 61.0 75.007103 79.0 75.007698 84.0 85.026398 97.0 85.0271 191.0 85.027901 285.0 85.028603 264.0 85.029404 164.0 85.030098 72.0 87.007301 59.0 95.012199 80.0 95.013 78.0 99.006104 100.0 99.007004 155.0 99.008003 153.0 99.008904 97.0 103.0019 61.0 103.002899 68.0 113.019501 108.0 113.020599 365.0 113.021698 690.0 113.022903 999.0 113.024002 893.0 113.0252 549.0 113.026299 232.0 113.027397 63.0 115.001999 61.0 117.017303 81.0 117.018501 75.0 141.065903 69.0 141.067505 59.0 175.019608 120.0 175.021805 206.0 175.024002 255.0 175.026199 190.0 175.028397 107.0 261.115692 104.0 261.11969 195.0 261.123688 277.0 261.127686 239.0 261.131714 144.0 437.141113 69.0 437.149811 111.0 437.158508 118.0 437.167114 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327809 PEPMASS=901.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of deferrioxamine E (delta mass: 302.2234 Da; putative annotation: N/A; putative formula: C14H31N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327809 SCANS=6270 98.022102 77.0 98.023003 122.0 98.023903 128.0 98.024803 84.0 98.025703 42.0 155.115707 50.0 155.117599 68.0 155.1194 56.0 163.0849 43.0 163.086899 56.0 163.088898 44.0 179.082108 36.0 181.089996 61.0 181.0923 205.0 181.094696 378.0 181.097 534.0 181.099304 461.0 181.101593 280.0 181.103897 113.0 199.098206 49.0 199.100906 180.0 199.103607 428.0 199.106201 699.0 199.108902 788.0 199.111603 547.0 199.114197 291.0 199.116898 86.0 217.110703 72.0 217.113693 168.0 217.116699 272.0 217.119797 303.0 217.122803 209.0 217.125793 110.0 399.200012 67.0 399.207489 228.0 399.215088 438.0 399.222687 645.0 399.230194 590.0 399.237793 365.0 399.245392 158.0 399.252899 40.0 417.234497 41.0 599.291321 77.0 599.305298 277.0 599.319214 603.0 599.33313 954.0 599.346985 999.0 599.360901 662.0 599.374817 333.0 599.388794 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327810 PEPMASS=288.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 97.9675 Da; putative annotation: N/A; putative formula: C2H-1N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_E8_561:scan:149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327810 SCANS=6271 57.033798 16.0 79.956802 51.0 85.029099 79.0 87.008301 136.0 96.959801 999.0 111.008698 439.0 129.019394 26.0 173.009094 25.0 191.019699 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327811 PEPMASS=332.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylguanosine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S1_W1:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327811 SCANS=6272 106.027496 23.0 108.019997 19.0 133.014603 224.0 133.023499 17.0 149.038498 90.0 150.041504 458.0 150.0578 36.0 164.054703 109.0 191.044296 77.0 206.064102 64.0 220.146698 44.0 296.099396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327812 PEPMASS=471.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 292.022 Da; putative annotation: N/A; putative formula: C13H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:6907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327812 SCANS=6273 53.921501 91.0 57.5658 88.0 59.0131 494.0 60.491402 104.0 69.176498 91.0 71.013298 255.0 71.585899 105.0 75.092598 123.0 79.897499 112.0 80.145699 112.0 89.024101 812.0 89.571999 119.0 91.912201 265.0 91.915199 215.0 101.0242 420.0 107.723099 106.0 111.0093 119.0 113.0243 171.0 125.024399 415.0 129.473297 111.0 132.735794 108.0 137.024002 120.0 140.350204 128.0 143.025696 117.0 144.588196 110.0 169.014496 311.0 170.959702 112.0 179.056595 228.0 205.014404 186.0 208.277298 126.0 228.832794 171.0 232.677994 127.0 233.009094 718.0 234.012299 158.0 235.025299 125.0 255.807602 128.0 255.878799 124.0 260.407013 113.0 265.0354 999.0 266.039307 171.0 275.019501 136.0 291.013611 192.0 342.089111 126.0 392.592987 129.0 411.055511 294.0 471.076996 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327813 PEPMASS=477.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 150.0526 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:13174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327813 SCANS=6274 53.002701 64.0 53.9786 63.0 61.987801 120.0 62.146 65.0 83.049896 216.0 84.995102 73.0 90.455101 77.0 93.168701 93.0 95.725197 77.0 103.048897 86.0 109.039101 81.0 114.493401 81.0 117.518402 75.0 121.029404 259.0 140.107407 80.0 147.044998 83.0 162.319397 85.0 169.048599 94.0 179.071198 96.0 197.035294 100.0 205.087006 568.0 206.089996 80.0 213.319595 83.0 226.832993 94.0 253.216904 129.0 283.204315 85.0 301.035095 396.0 327.123688 999.0 328.127594 220.0 431.314911 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327814 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 12.0001 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RZM_BESC-13-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run451:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327814 SCANS=6275 59.013699 269.0 69.970596 109.0 71.013702 272.0 73.029404 608.0 76.276199 86.0 77.172203 78.0 82.044197 83.0 83.1008 90.0 85.029503 343.0 89.024399 425.0 90.751198 90.0 99.9188 88.0 101.024597 177.0 104.986603 187.0 108.875099 87.0 113.024597 237.0 114.113998 85.0 115.354103 94.0 130.824402 82.0 131.035004 458.0 132.981293 526.0 134.425507 93.0 142.645203 89.0 160.892899 344.0 160.975906 185.0 161.024597 312.0 161.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327815 PEPMASS=482.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 171.1266 Da; putative annotation: N/A; putative formula: C9H17NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327815 SCANS=6276 50.8965 15.0 56.3563 18.0 57.0331 28.0 83.044098 21.0 83.048897 325.0 90.805801 18.0 93.033302 23.0 109.028099 56.0 121.028397 267.0 130.0867 19.0 135.043701 27.0 147.044098 55.0 170.117905 518.0 175.039597 38.0 178.1241 29.0 178.487701 22.0 179.071106 153.0 189.091507 331.0 196.133804 65.0 205.086807 333.0 214.126404 23.0 245.526596 21.0 264.059113 22.0 305.780701 22.0 307.688202 23.0 311.129211 999.0 358.731415 24.0 414.163605 49.0 434.313507 21.0 482.255096 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327816 PEPMASS=739.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 560.154 Da; putative annotation: N/A; putative formula: C21H40N2O5S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327816 SCANS=6277 51.400299 30.0 53.975201 35.0 59.012501 489.0 71.012497 601.0 73.028198 58.0 84.881897 40.0 85.028397 89.0 87.007599 114.0 89.023102 999.0 89.028198 81.0 95.558502 38.0 101.023102 615.0 103.882401 36.0 113.023201 486.0 116.348396 43.0 119.033798 404.0 125.023598 55.0 131.033997 249.0 143.034302 174.0 149.043701 43.0 159.028793 46.0 161.044601 440.0 179.055695 656.0 195.769394 44.0 219.064896 55.0 221.066803 645.0 263.077515 179.0 323.099091 52.0 369.098206 360.0 639.676086 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327817 PEPMASS=911.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 732.2257 Da; putative annotation: N/A; putative formula: C40H36N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327817 SCANS=6278 51.1031 162.0 51.739601 149.0 53.3312 162.0 59.012402 999.0 65.0317 201.0 69.301903 182.0 71.012497 712.0 79.5401 198.0 85.028099 214.0 89.023102 775.0 91.862396 280.0 101.023201 546.0 113.022903 423.0 125.023102 317.0 151.039307 530.0 161.045303 359.0 189.938797 237.0 208.651199 214.0 266.043396 225.0 357.132507 389.0 640.160217 214.0 697.691711 259.0 866.948425 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327818 PEPMASS=462.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 287.153 Da; putative annotation: N/A; putative formula: C10H21N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327818 SCANS=6279 57.0331 49.0 59.0126 283.0 68.692101 28.0 71.012497 148.0 71.426102 29.0 72.991997 45.0 73.028297 36.0 75.0075 122.0 85.028297 634.0 87.007103 77.0 89.023102 75.0 91.863297 33.0 95.012802 184.0 99.007797 239.0 103.002403 82.0 113.023201 999.0 115.0028 71.0 117.018501 79.0 125.879601 30.0 129.018707 61.0 132.968002 33.0 143.887299 30.0 145.446701 30.0 146.937698 60.0 175.024597 138.0 220.874496 42.0 244.236801 31.0 270.114899 41.0 271.121887 520.0 286.144806 400.0 368.038513 37.0 462.177612 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327819 PEPMASS=491.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 162.0158 Da; putative annotation: N/A; putative formula: C9H8O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS3_neg:scan:3439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327819 SCANS=6280 121.030098 21.0 143.051102 17.0 147.044907 15.0 158.037704 12.0 159.044907 36.0 160.053406 178.0 161.059402 41.0 173.061096 17.0 174.069397 32.0 175.076599 143.0 176.0802 13.0 177.056396 17.0 178.063202 89.0 179.067398 11.0 192.079697 82.0 259.023407 15.0 271.026093 35.0 287.019287 38.0 301.035309 16.0 315.015106 179.0 316.020691 35.0 329.139709 999.0 330.038696 87.0 330.142914 192.0 331.047791 43.0 331.144714 16.0 491.191803 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327820 PEPMASS=451.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nitrotyrosine (delta mass: 226.0593 Da; putative annotation: N/A; putative formula: C11H17O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327820 SCANS=6281 55.250999 36.0 56.613602 31.0 56.7934 41.0 56.941898 33.0 61.344002 33.0 94.9245 33.0 99.184998 32.0 119.049797 47.0 119.056297 35.0 130.017303 33.0 133.5065 34.0 135.067902 64.0 136.039795 145.0 151.026901 68.0 154.231506 35.0 163.050903 507.0 164.035095 157.0 173.460098 221.0 181.061401 179.0 225.051498 999.0 263.006989 70.0 397.472198 39.0 409.98999 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327821 PEPMASS=609.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 67.9826 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8280:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327821 SCANS=6282 81.621101 14.0 104.195396 22.0 125.022202 27.0 169.015198 999.0 195.063293 86.0 220.003601 16.0 222.985504 34.0 277.083893 35.0 309.054413 42.0 347.074799 31.0 379.112213 31.0 423.199493 41.0 541.156006 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327822 PEPMASS=553.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 378.2791 Da; putative annotation: N/A; putative formula: C24H34N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:4157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327822 SCANS=6283 50.580502 12.0 59.012299 71.0 71.012299 79.0 72.991699 43.0 75.007401 33.0 80.9636 10.0 85.028099 216.0 87.007401 29.0 89.023003 28.0 92.661003 52.0 95.012497 69.0 99.007599 58.0 101.0233 13.0 103.002296 94.0 113.023201 999.0 115.002602 12.0 117.018204 29.0 129.0186 30.0 157.013306 23.0 175.024307 293.0 193.035202 247.0 377.271088 846.0 455.213501 346.0 484.275696 10.0 485.27951 286.0 517.31842 56.0 553.301514 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327823 PEPMASS=647.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 472.3216 Da; putative annotation: N/A; putative formula: C26H48O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327823 SCANS=6284 52.369301 50.0 57.0327 17.0 59.011902 37.0 71.012299 63.0 71.933701 36.0 72.991203 16.0 75.007301 118.0 85.028099 184.0 87.007004 10.0 95.012398 39.0 99.007599 59.0 103.002197 47.0 113.023201 635.0 117.017502 23.0 129.017502 21.0 149.059799 31.0 157.012802 22.0 175.024307 167.0 327.125092 23.0 471.313293 999.0 647.383118 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327824 PEPMASS=777.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 452.3287 Da; putative annotation: N/A; putative formula: C30H44O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_1-:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327824 SCANS=6285 119.050598 20.0 170.005096 16.0 183.011902 453.0 184.020798 29.0 197.0289 30.0 325.183807 999.0 326.186096 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327825 PEPMASS=488.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 147.0499 Da; putative annotation: N/A; putative formula: CH5N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_35_EMR_04_N-13_LB_Hilic_neg-EMR_04_N-13_LB:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327825 SCANS=6286 89.024399 42.0 113.028099 39.0 114.018799 133.0 119.0326 36.0 129.017899 25.0 145.018402 115.0 146.017395 80.0 146.044907 208.0 161.044296 70.0 179.056595 49.0 209.129501 43.0 314.102509 39.0 314.1698 104.0 341.10849 999.0 488.161987 276.0 488.245392 227.0 488.38501 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327826 PEPMASS=765.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 454.0777 Da; putative annotation: N/A; putative formula: C22H22N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327826 SCANS=6287 50.302299 74.0 51.077099 91.0 54.609402 84.0 58.924099 109.0 59.013401 106.0 59.065498 85.0 71.013397 132.0 72.8181 98.0 83.049896 245.0 83.497398 91.0 107.713097 116.0 118.293198 106.0 121.029503 284.0 132.817505 122.0 166.216003 103.0 178.239105 116.0 180.249603 100.0 189.092102 132.0 205.087006 506.0 285.498596 110.0 311.129089 999.0 312.132294 335.0 354.001892 106.0 356.026611 112.0 473.993713 127.0 508.446991 113.0 560.866699 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327827 PEPMASS=687.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 360.178 Da; putative annotation: N/A; putative formula: C17H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:11967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327827 SCANS=6288 80.5298 68.0 81.584801 65.0 83.049599 192.0 86.124603 70.0 91.914001 85.0 105.352097 87.0 109.028999 75.0 112.985603 209.0 121.029503 229.0 147.045197 83.0 158.787506 79.0 165.128799 101.0 171.988205 83.0 183.139603 110.0 187.594101 84.0 202.435898 86.0 205.086807 520.0 227.128494 187.0 326.114288 109.0 327.123413 999.0 328.127014 175.0 354.773285 84.0 400.678802 83.0 521.753723 95.0 547.207092 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327828 PEPMASS=679.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 352.1361 Da; putative annotation: N/A; putative formula: C19H20N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327828 SCANS=6289 53.5774 51.0 63.283501 49.0 63.999199 47.0 68.5933 45.0 71.013199 68.0 83.049797 146.0 84.679497 54.0 91.912598 94.0 97.471603 55.0 100.933502 62.0 109.029404 63.0 113.024597 68.0 115.076797 74.0 115.920502 349.0 116.921097 70.0 117.653702 53.0 121.029701 253.0 130.943802 282.0 137.337006 54.0 142.642502 55.0 147.045593 120.0 169.014496 107.0 170.819 59.0 176.920502 63.0 179.071793 79.0 191.036102 66.0 193.016296 61.0 203.850601 57.0 205.086899 604.0 206.090103 119.0 211.116699 56.0 220.962601 62.0 291.014893 262.0 292.019287 151.0 293.020111 71.0 301.000214 115.0 307.164001 74.0 315.127991 67.0 323.041992 124.0 325.110107 56.0 327.124115 999.0 328.128296 155.0 330.989502 58.0 336.766296 57.0 343.574585 64.0 351.2948 55.0 401.414612 62.0 525.811707 72.0 543.571777 81.0 570.265015 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327829 PEPMASS=483.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060044:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327829 SCANS=6290 131.456696 14.0 131.486298 16.0 131.491302 12.0 131.498795 20.0 131.507904 22.0 131.515396 19.0 131.517899 20.0 157.014099 24.0 175.024796 16.0 305.21109 39.0 307.191589 10.0 307.226593 18.0 349.237396 16.0 361.238007 30.0 365.232605 68.0 423.238098 119.0 465.248596 999.0 466.252106 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327830 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 15.0197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060074:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327830 SCANS=6291 135.056396 517.0 135.063995 13.0 136.059692 42.0 165.042999 999.0 165.052505 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327831 PEPMASS=687.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 344.1311 Da; putative annotation: N/A; putative formula: C25H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E10_5:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327831 SCANS=6292 59.0131 456.0 71.013199 225.0 72.992302 10.0 73.0289 11.0 85.028999 42.0 87.008301 10.0 89.024002 341.0 101.024101 162.0 113.0243 93.0 119.034798 147.0 131.034805 28.0 143.034698 23.0 149.045303 16.0 161.045303 27.0 163.061096 40.0 179.056 110.0 343.124512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327832 PEPMASS=995.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:102040 (delta mass: 418.1889 Da; putative annotation: N/A; putative formula: C17H30N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327832 SCANS=6293 59.0144 76.0 286.915192 50.0 293.046387 999.0 311.055695 172.0 413.089294 877.0 457.115814 46.0 551.881897 42.0 577.157776 842.0 667.977722 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327833 PEPMASS=820.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 155.0726 Da; putative annotation: N/A; putative formula: C5H10N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327833 SCANS=6294 154.061707 148.0 179.056595 22.0 323.104187 12.0 341.110809 42.0 383.116699 126.0 443.1427 18.0 485.152405 71.0 665.214722 999.0 802.325928 18.0 820.027283 25.0 820.289795 489.0 820.331726 107.0 820.359619 93.0 820.403809 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327834 PEPMASS=661.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dAMP CollisionEnergy:102040 (delta mass: 331.0664 Da; putative annotation: N/A; putative formula: C12H9N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_G1-G12_NEG:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327834 SCANS=6295 51.195202 23.0 56.035 23.0 69.9655 24.0 78.948196 23.0 78.958504 590.0 79.048103 24.0 84.275002 23.0 96.966202 24.0 96.969597 145.0 98.148499 27.0 111.082802 25.0 134.046494 507.0 160.234497 28.0 173.5242 571.0 176.995102 396.0 195.0056 999.0 196.009903 26.0 240.565994 28.0 279.412689 28.0 330.059692 982.0 331.064911 102.0 343.417908 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327835 PEPMASS=1027.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 852.3799 Da; putative annotation: N/A; putative formula: C44H60N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC1:scan:8104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327835 SCANS=6296 71.012299 205.0 72.991501 488.0 73.028 58.0 85.028099 276.0 89.022903 145.0 95.012497 72.0 99.006599 57.0 101.023102 156.0 103.002296 95.0 105.017899 266.0 113.023003 999.0 129.018097 108.0 131.0336 57.0 133.013397 58.0 157.012695 61.0 161.008408 235.0 175.023895 218.0 193.034698 987.0 195.141602 46.0 387.340912 44.0 546.789001 58.0 577.427917 47.0 658.523315 52.0 671.490295 51.0 865.387817 323.0 921.366394 71.0 964.717773 62.0 1017.303223 59.0 1027.382202 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327836 PEPMASS=441.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 266.0687 Da; putative annotation: N/A; putative formula: C7H14N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC73:scan:448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327836 SCANS=6297 53.719398 85.0 59.012199 134.0 59.6259 106.0 62.499298 86.0 65.157997 105.0 75.007004 137.0 76.4067 96.0 85.028099 221.0 89.023003 112.0 95.012001 110.0 99.007004 158.0 113.022797 999.0 157.686401 101.0 164.898697 107.0 175.023102 228.0 185.154205 127.0 193.033203 113.0 208.187897 119.0 212.264099 105.0 367.6604 115.0 403.117798 759.0 404.120209 128.0 405.115112 561.0 441.078888 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327837 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 78.4341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S005:scan:19784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327837 SCANS=6298 115.049599 25.0 130.089203 280.0 141.074295 28.0 165.0961 183.0 169.064194 999.0 170.067001 31.0 241.160995 146.0 243.077499 110.0 245.051193 74.0 245.089401 92.0 246.113907 185.0 246.131607 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327838 PEPMASS=1414.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1073.3505 Da; putative annotation: N/A; putative formula: C43H63N9O17S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327838 SCANS=6299 101.023598 24.0 113.023598 15.0 119.033897 29.0 161.044006 15.0 179.054596 67.0 196.036697 12.0 253.2155 121.0 255.231293 183.0 269.246399 75.0 281.245697 22.0 295.261993 56.0 297.278412 47.0 341.106201 999.0 342.109497 249.0 343.110413 14.0 387.111786 179.0 388.115204 52.0 730.533875 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327839 PEPMASS=333.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 154.0992 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327839 SCANS=6300 58.004299 34.0 58.192902 33.0 59.012501 922.0 68.802399 29.0 70.171204 103.0 70.1745 30.0 71.012497 522.0 72.551201 34.0 72.9916 39.0 85.028099 102.0 89.023102 344.0 96.7827 38.0 101.023201 269.0 102.136299 32.0 113.022903 134.0 113.242203 34.0 113.903603 35.0 119.033501 176.0 119.854797 35.0 144.0186 30.0 153.090897 207.0 245.080704 39.0 271.062805 38.0 333.097595 58.0 333.113403 49.0 333.155609 999.0 333.194702 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327840 PEPMASS=844.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 665.5958 Da; putative annotation: N/A; putative formula: C41H79NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:11094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327840 SCANS=6301 59.012299 149.0 66.697098 18.0 70.4589 88.0 70.463303 72.0 71.012299 190.0 88.740997 41.0 89.022903 439.0 101.022903 167.0 113.022903 138.0 119.0336 329.0 131.034103 29.0 143.033707 74.0 146.923294 20.0 149.044205 40.0 161.044693 63.0 179.055298 286.0 201.473907 19.0 226.063599 22.0 296.581512 20.0 339.326599 35.0 394.36911 144.0 464.264801 23.0 552.835571 21.0 636.595093 322.0 798.646729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327841 PEPMASS=386.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 297.0983 Da; putative annotation: N/A; putative formula: C11H24NO2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327841 SCANS=6302 57.0341 55.0 58.005402 38.0 59.013199 889.0 71.013397 543.0 72.9925 57.0 79.809898 40.0 83.013397 52.0 85.029297 82.0 88.040298 71.0 89.024101 578.0 90.4953 36.0 90.746101 40.0 92.039299 85.0 92.0448 73.0 97.7155 43.0 100.076599 65.0 101.021797 356.0 102.0532 91.0 113.0158 137.0 116.0597 97.0 116.915802 49.0 119.019699 281.0 126.041298 57.0 128.019897 52.0 139.951004 48.0 143.022003 64.0 144.053101 999.0 144.063705 83.0 179.0457 229.0 194.090805 46.0 223.075806 59.0 248.491592 41.0 341.108612 188.0 386.226593 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327842 PEPMASS=977.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 368.1113 Da; putative annotation: N/A; putative formula: C20H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327842 SCANS=6303 178.996506 47.0 178.998795 57.0 179.001007 42.0 283.014313 46.0 283.018799 91.0 283.023285 136.0 283.027802 128.0 283.032288 80.0 283.036896 36.0 284.014709 44.0 284.019287 168.0 284.023804 473.0 284.028412 799.0 284.032898 996.0 284.037415 747.0 284.041992 428.0 284.046509 140.0 284.050995 41.0 285.025208 74.0 285.029785 242.0 285.034393 443.0 285.03891 623.0 285.043488 538.0 285.048004 328.0 285.052612 134.0 285.05719 38.0 286.040802 36.0 286.04541 38.0 429.064301 61.0 429.072693 110.0 429.081085 151.0 429.0896 127.0 429.097992 76.0 609.095276 82.0 609.109619 293.0 609.123779 622.0 609.138123 975.0 609.152283 999.0 609.166626 654.0 609.180786 324.0 609.195129 94.0 610.123108 74.0 610.13739 124.0 610.151672 149.0 610.166016 108.0 610.180298 61.0 652.123596 66.0 652.139404 96.0 652.155212 86.0 652.171021 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327843 PEPMASS=580.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epiprogoitrin (delta mass: 192.0273 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327843 SCANS=6304 74.989098 30.0 74.9897 89.0 74.990303 152.0 74.990898 181.0 74.991501 127.0 74.992203 65.0 79.956497 51.0 79.957199 74.0 79.957901 64.0 79.958603 29.0 95.950104 43.0 95.950996 94.0 95.951897 145.0 95.952797 134.0 95.953697 80.0 95.954597 30.0 96.956299 45.0 96.957199 133.0 96.958099 376.0 96.959 644.0 96.9599 843.0 96.960899 661.0 96.9618 385.0 96.9627 120.0 97.122002 28.0 97.123001 42.0 135.969696 30.0 135.971207 29.0 195.027405 36.0 195.029999 65.0 195.032593 89.0 195.035202 72.0 195.037704 42.0 233.700699 29.0 233.704102 31.0 259.010101 35.0 259.014008 38.0 259.018005 30.0 388.007507 33.0 388.014709 118.0 388.022003 388.0 388.029205 711.0 388.036499 999.0 388.043701 859.0 388.050995 520.0 388.058289 207.0 388.065491 53.0 389.031494 28.0 389.038788 38.0 389.04599 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327844 PEPMASS=925.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_5:scan:3524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327844 SCANS=6305 95.277397 20.0 95.283302 15.0 96.969398 13.0 110.284103 12.0 112.985397 13.0 118.757103 11.0 173.424103 28.0 178.909698 16.0 202.078796 180.0 234.480499 16.0 241.012604 61.0 255.231903 41.0 294.192596 17.0 297.036011 18.0 303.23291 58.0 303.772614 18.0 391.226196 51.0 553.280518 66.0 857.518127 999.0 858.515381 33.0 916.247681 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327845 PEPMASS=352.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 191.9147 Da; putative annotation: N/A; putative formula: H3O6P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:3388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327845 SCANS=6306 54.5275 11.0 59.013302 16.0 59.607899 10.0 65.611099 11.0 66.160103 12.0 69.547096 11.0 71.013496 43.0 71.400497 10.0 73.040901 10.0 76.000999 11.0 76.137497 12.0 78.333298 11.0 78.868103 11.0 89.0243 12.0 89.792099 11.0 101.0243 68.0 103.067497 11.0 110.078598 11.0 113.024498 27.0 116.906799 28.0 143.034805 23.0 144.616898 11.0 159.029694 18.0 160.072098 11.0 161.045502 439.0 161.895203 11.0 187.6147 12.0 189.040405 152.0 190.928207 24.0 201.359497 12.0 207.012299 115.0 209.109894 37.0 303.648407 12.0 306.954895 999.0 322.890015 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327846 PEPMASS=565.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 410.0346 Da; putative annotation: N/A; putative formula: C14H10N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_500:scan:7016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327846 SCANS=6307 53.224899 32.0 64.006104 59.0 65.013702 57.0 65.998001 999.0 66.579399 42.0 71.528198 31.0 79.0299 373.0 91.018799 72.0 97.016998 74.0 125.035698 118.0 138.611893 32.0 140.022598 124.0 149.760193 33.0 155.046295 549.0 173.563599 30.0 290.671112 35.0 500.623505 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327847 PEPMASS=601.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 61.0282 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11152018-1:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327847 SCANS=6308 78.963799 103.0 79.695602 51.0 80.0009 51.0 88.532799 51.0 96.976196 51.0 101.056702 51.0 134.047104 160.0 135.044296 51.0 135.311798 51.0 138.988495 51.0 150.986603 51.0 154.023499 51.0 158.936005 103.0 160.654495 51.0 162.166397 51.0 164.990204 51.0 178.735901 51.0 180.404404 51.0 182.971298 51.0 193.000305 51.0 211.001007 103.0 214.011597 51.0 230.078094 51.0 272.968811 160.0 273.8815 51.0 276.018707 51.0 309.131897 51.0 328.050415 314.0 346.061096 211.0 370.137604 51.0 406.736206 51.0 408.006989 211.0 414.097412 51.0 421.892914 51.0 424.971985 51.0 426.020294 103.0 427.032013 51.0 435.486603 51.0 454.535614 51.0 467.001709 51.0 480.019897 51.0 538.373291 51.0 540.061523 999.0 540.688293 51.0 541.065918 51.0 544.802612 51.0 547.639893 51.0 551.42572 51.0 561.191284 51.0 601.014221 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327848 PEPMASS=392.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 172.0855 Da; putative annotation: N/A; putative formula: C8H8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327848 SCANS=6309 52.301201 21.0 59.013802 225.0 69.767601 24.0 71.013397 45.0 72.044998 42.0 88.039803 73.0 89.023903 42.0 100.0401 316.0 101.0242 119.0 119.033997 27.0 127.087303 136.0 141.390701 19.0 171.077103 999.0 216.334198 23.0 390.513397 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327849 PEPMASS=637.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 462.0794 Da; putative annotation: N/A; putative formula: C21H18O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327849 SCANS=6310 59.013302 57.0 71.013397 194.0 72.9925 18.0 73.028801 13.0 75.008102 10.0 85.029198 23.0 87.008499 376.0 89.024399 14.0 110.435799 11.0 112.988197 20.0 113.024399 28.0 115.0037 513.0 149.045303 30.0 175.024796 999.0 220.205399 10.0 229.050705 41.0 257.044189 17.0 274.396515 11.0 285.040314 164.0 352.312988 10.0 447.601715 11.0 461.072906 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327850 PEPMASS=867.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 202.0398 Da; putative annotation: N/A; putative formula: C8H11O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327850 SCANS=6311 78.959999 82.0 96.969902 264.0 101.023499 41.0 161.046097 124.0 179.061005 110.0 341.111115 190.0 503.165985 138.0 665.218201 411.0 827.2724 207.0 867.250427 999.0 867.285278 91.0 867.369324 227.0 867.40863 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327851 PEPMASS=471.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327851 SCANS=6312 59.012501 41.0 71.012497 101.0 72.991501 13.0 85.028397 13.0 87.007599 11.0 89.023102 176.0 101.023102 84.0 113.023102 54.0 119.033798 57.0 128.958496 999.0 143.033905 11.0 149.044006 12.0 161.0448 27.0 179.055206 90.0 341.1091 663.0 425.067688 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327852 PEPMASS=385.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 204.1891 Da; putative annotation: N/A; putative formula: C15H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:17131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327852 SCANS=6313 57.035599 25.0 59.014099 100.0 59.018501 138.0 71.014801 452.0 73.036003 167.0 83.014702 119.0 85.026199 180.0 89.024696 338.0 96.958801 128.0 101.022499 294.0 119.042397 142.0 163.058304 42.0 181.069504 548.0 211.1315 189.0 271.218292 161.0 341.297485 60.0 341.314514 120.0 353.271393 122.0 367.276093 999.0 367.306885 187.0 368.283691 63.0 385.2854 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327853 PEPMASS=684.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 343.1205 Da; putative annotation: N/A; putative formula: C14H21N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327853 SCANS=6314 59.0173 15.0 71.015297 10.0 89.025803 85.0 90.029297 11.0 101.025597 15.0 113.024803 25.0 119.035103 68.0 120.038696 15.0 131.035797 13.0 143.034698 23.0 144.039001 11.0 149.044693 22.0 161.044998 63.0 162.046799 24.0 179.056 299.0 180.058899 97.0 341.109406 999.0 342.114105 972.0 343.11731 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327854 PEPMASS=711.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 504.1052 Da; putative annotation: N/A; putative formula: C25H16N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327854 SCANS=6315 61.986801 11.0 109.028 21.0 116.926903 14.0 117.033401 16.0 133.028503 53.0 134.036102 58.0 135.0439 540.0 136.046799 13.0 137.022797 23.0 161.0233 99.0 178.026703 19.0 179.033798 628.0 179.050003 15.0 180.037094 18.0 193.050201 99.0 193.065598 23.0 206.057999 11.0 207.050095 17.0 207.065399 999.0 208.069397 32.0 209.059799 15.0 230.163406 10.0 237.055206 36.0 277.086212 11.0 285.114014 32.0 300.406708 11.0 300.677002 11.0 309.040314 32.0 311.054596 25.0 373.092896 63.0 395.529785 11.0 409.1409 12.0 517.254822 14.0 600.322327 11.0 670.050476 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327855 PEPMASS=441.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 84.0204 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:4807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327855 SCANS=6316 61.9888 14.0 179.1091 32.0 227.145493 13.0 245.156204 61.0 271.13681 57.0 289.146088 66.0 295.208588 21.0 311.202393 39.0 313.218597 85.0 330.086914 10.0 330.254303 25.0 333.035492 18.0 339.197998 605.0 356.2323 65.0 357.208313 999.0 373.073212 27.0 374.073792 26.0 374.242706 96.0 380.143097 10.0 398.151001 21.0 398.281097 10.0 424.258698 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327856 PEPMASS=764.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 421.3902 Da; putative annotation: N/A; putative formula: C23H47N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:3802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327856 SCANS=6317 57.033798 12.0 59.013302 999.0 61.9874 62.0 71.0131 650.0 72.044701 23.0 72.992401 24.0 73.029099 22.0 78.999802 19.0 83.013496 21.0 85.0289 76.0 87.008202 37.0 87.044403 12.0 89.0242 885.0 90.9207 12.0 95.013397 24.0 99.0448 12.0 100.040497 38.0 100.9608 18.0 101.024399 579.0 112.985802 16.0 113.024597 323.0 119.034798 368.0 131.035095 38.0 131.072098 14.0 132.222595 12.0 139.951096 13.0 142.996201 54.0 143.034897 92.0 143.070801 14.0 149.046494 16.0 152.996506 13.0 161.024994 43.0 161.046295 66.0 179.055099 157.0 182.081604 16.0 187.098007 13.0 255.234299 57.0 256.239014 21.0 269.245911 11.0 327.439789 12.0 337.347687 363.0 365.342987 48.0 383.356415 76.0 411.423004 11.0 438.398285 525.0 438.459686 15.0 538.442871 75.0 556.460876 17.0 635.43988 11.0 718.513489 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327857 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 94.0533 Da; putative annotation: N/A; putative formula: C5H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G3:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327857 SCANS=6318 59.013302 998.0 71.013298 511.0 73.596603 148.0 81.0457 157.0 89.024101 699.0 89.337303 167.0 92.751297 163.0 93.045502 314.0 93.5345 163.0 101.024399 501.0 111.056396 999.0 113.024597 276.0 119.035301 342.0 121.533302 161.0 125.649803 156.0 131.071899 203.0 134.385101 190.0 161.141907 157.0 196.955002 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327858 PEPMASS=379.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327858 SCANS=6319 55.331501 15.0 61.4799 16.0 66.2668 16.0 90.5438 19.0 96.959396 98.0 98.078499 19.0 105.659599 19.0 105.988098 18.0 113.023499 39.0 126.018501 23.0 127.315697 19.0 136.088699 19.0 138.969696 104.0 173.473495 21.0 180.979797 39.0 196.144699 22.0 198.990601 178.0 282.027191 34.0 291.319 19.0 300.037811 999.0 324.259491 18.0 380.25351 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327859 PEPMASS=502.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 323.8032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098454_n:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327859 SCANS=6320 53.763699 20.0 54.8638 20.0 58.477501 27.0 59.009499 33.0 59.012402 551.0 61.8428 23.0 69.032898 26.0 71.008598 41.0 71.012398 462.0 72.9916 28.0 73.028198 125.0 83.012497 39.0 84.795403 23.0 85.028099 76.0 87.007401 177.0 89.023003 999.0 90.321404 23.0 92.926697 25.0 95.012604 33.0 96.958801 75.0 97.027901 45.0 101.023003 698.0 102.955399 40.0 113.023102 407.0 115.0392 29.0 119.033798 216.0 125.023102 45.0 131.033707 60.0 143.033905 214.0 149.044296 42.0 161.044495 254.0 174.955093 87.0 179.055298 708.0 193.098694 22.0 221.066299 372.0 222.892197 23.0 233.065506 28.0 298.885986 26.0 298.95459 26.0 302.717987 27.0 304.915588 46.0 323.099396 50.0 328.130188 25.0 383.120789 189.0 503.162109 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327860 PEPMASS=453.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 176.0293 Da; putative annotation: Provitamin C - 30.0 eV; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:9893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327860 SCANS=6321 57.0331 51.0 59.012402 390.0 71.012299 149.0 75.007401 70.0 78.957802 54.0 85.027901 438.0 85.0336 26.0 87.007401 43.0 89.023201 57.0 95.012001 166.0 96.168198 29.0 99.007004 140.0 103.002098 38.0 107.049004 27.0 107.829102 28.0 110.973999 53.0 113.022697 999.0 115.002502 31.0 117.017998 64.0 121.027802 138.0 125.041496 33.0 127.111 253.0 129.0177 38.0 134.035507 461.0 135.029999 34.0 135.042603 35.0 141.014893 125.0 147.007706 58.0 152.9944 74.0 171.102097 27.0 175.022705 234.0 209.077896 120.0 219.958694 89.0 233.153 71.0 263.163391 29.0 277.142487 932.0 278.146606 30.0 289.140015 913.0 289.176392 47.0 290.146606 36.0 352.985596 34.0 364.980713 35.0 371.140106 129.0 392.987396 52.0 407.277313 87.0 412.985413 29.0 432.993713 49.0 452.990387 77.0 453.198303 52.0 453.259888 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327861 PEPMASS=623.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.1359 Da; putative annotation: 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one; putative formula: C19H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:10741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327861 SCANS=6322 56.6287 26.0 65.311501 25.0 68.065697 25.0 71.013397 45.0 71.053398 26.0 82.759903 30.0 83.050003 687.0 91.913902 54.0 92.310799 28.0 93.0345 87.0 95.064903 29.0 98.281898 31.0 101.060699 175.0 109.0298 107.0 116.7201 26.0 117.753601 28.0 120.846199 34.0 120.858002 32.0 121.029602 567.0 121.033897 30.0 122.033096 60.0 124.016998 31.0 125.024498 78.0 135.045303 70.0 150.032501 49.0 150.679703 29.0 161.640503 32.0 165.056 119.0 166.998398 33.0 168.006805 75.0 169.014099 158.0 178.073807 33.0 189.092194 171.0 203.071701 268.0 205.086899 821.0 206.090805 101.0 211.448105 31.0 216.985596 29.0 274.340393 34.0 285.384094 32.0 300.998993 54.0 311.128693 999.0 311.146301 58.0 312.132111 249.0 316.618896 33.0 325.10849 118.0 369.852692 34.0 487.967499 36.0 503.711792 36.0 544.641418 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327862 PEPMASS=551.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.2149 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:10301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327862 SCANS=6323 51.699699 137.0 54.426102 152.0 58.9561 157.0 59.013199 730.0 65.090302 162.0 71.013298 618.0 80.8162 167.0 81.077698 146.0 85.142403 154.0 89.024101 999.0 89.234596 201.0 91.913399 317.0 101.0243 752.0 111.081596 278.0 113.024399 342.0 119.034897 216.0 137.477203 174.0 161.045303 248.0 169.014206 236.0 170.7686 184.0 172.840103 177.0 185.245193 165.0 187.097702 354.0 190.827301 186.0 210.498398 168.0 229.086304 198.0 267.480103 185.0 269.176514 167.0 294.598907 182.0 322.046204 160.0 361.186615 178.0 373.223114 408.0 395.784607 178.0 411.84021 184.0 457.356506 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327863 PEPMASS=333.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 158.033 Da; putative annotation: Ureidosuccinic acid; putative formula: C5H6N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1C:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327863 SCANS=6324 71.013603 76.0 85.029099 17.0 87.008499 202.0 103.003197 25.0 113.0354 50.0 114.998703 14.0 115.003403 494.0 157.025208 44.0 173.4608 58.0 175.024597 999.0 191.055893 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327864 PEPMASS=423.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 248.0892 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327864 SCANS=6325 57.092499 17.0 58.8405 16.0 59.0135 90.0 66.620499 18.0 71.013702 59.0 72.992897 89.0 73.8088 18.0 75.008698 61.0 80.3134 17.0 85.029404 292.0 87.044899 78.0 89.0243 49.0 92.061798 20.0 95.013603 68.0 95.187698 19.0 99.008598 62.0 101.024597 26.0 103.003403 73.0 106.792702 20.0 111.008797 71.0 113.024399 999.0 115.003304 43.0 117.019203 28.0 123.407402 21.0 129.019394 27.0 129.055603 381.0 133.014297 52.0 145.109894 20.0 149.2957 21.0 157.014404 30.0 157.050507 450.0 159.030197 44.0 173.045197 48.0 175.024506 238.0 185.081497 125.0 193.034897 139.0 247.060196 31.0 247.098404 86.0 277.701813 20.0 345.170898 38.0 347.185394 95.0 423.133392 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327865 PEPMASS=615.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.2989 Da; putative annotation: N/A; putative formula: C30H36N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327865 SCANS=6326 59.012402 314.0 65.221497 90.0 69.836098 132.0 71.012703 390.0 73.664703 83.0 79.321297 82.0 87.184097 76.0 89.023201 981.0 101.023003 290.0 113.0233 320.0 119.033897 586.0 143.033493 183.0 161.0448 203.0 179.055801 855.0 228.091599 85.0 284.873901 79.0 336.701385 84.0 443.008392 82.0 568.253784 78.0 569.346313 411.0 615.35083 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327866 PEPMASS=369.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_6_HILICneg:scan:9574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327866 SCANS=6327 44.998501 39.0 55.0191 56.0 59.014 829.0 71.014198 331.0 73.029701 94.0 83.014 75.0 85.0298 149.0 89.024498 397.0 95.014198 38.0 101.024498 553.0 113.024803 216.0 119.0354 179.0 143.036301 70.0 155.799606 42.0 161.045502 211.0 168.436493 42.0 179.057007 80.0 207.088104 287.0 237.092697 75.0 279.100708 44.0 306.816711 38.0 328.988312 64.0 348.992004 37.0 368.986694 175.0 369.140594 999.0 369.214996 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327867 PEPMASS=393.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-aspartic acid (delta mass: 219.0119 Da; putative annotation: N/A; putative formula: C7H10NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_17_HILICneg:scan:8114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327867 SCANS=6328 46.686798 23.0 58.030201 101.0 59.014 58.0 61.464199 24.0 88.040497 256.0 114.020302 104.0 115.004402 60.0 130.051193 163.0 133.6996 31.0 156.029602 23.0 174.041107 999.0 196.0233 40.0 267.883789 25.0 278.028015 39.0 392.979095 41.0 393.054413 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327868 PEPMASS=487.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 338.122 Da; putative annotation: N/A; putative formula: C16H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327868 SCANS=6329 50.7994 70.0 59.012901 87.0 59.872898 57.0 62.3592 66.0 66.415497 62.0 71.012901 209.0 81.110199 70.0 89.023499 323.0 101.023003 113.0 112.620697 70.0 113.023804 154.0 131.034195 270.0 149.0439 69.0 176.616898 64.0 196.298492 69.0 223.081696 999.0 225.615799 75.0 247.647598 69.0 264.468811 64.0 264.875702 60.0 278.371185 76.0 293.778992 69.0 355.123596 447.0 367.664703 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327869 PEPMASS=547.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:8932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327869 SCANS=6330 59.013199 319.0 71.013298 346.0 72.016602 15.0 73.0289 28.0 85.029099 38.0 89.024101 999.0 90.027397 30.0 91.914001 15.0 99.008598 26.0 101.0242 349.0 102.027603 13.0 113.024399 117.0 119.034897 75.0 125.0242 24.0 129.019302 30.0 131.034897 544.0 132.0383 25.0 143.034897 14.0 149.045395 719.0 150.048706 42.0 169.014099 10.0 173.045303 15.0 191.056 432.0 192.059296 40.0 221.066803 13.0 251.077103 16.0 311.098297 13.0 311.128906 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327870 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 226.0686 Da; putative annotation: N/A; putative formula: C7H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327870 SCANS=6331 59.013199 109.0 71.013298 100.0 73.028999 11.0 83.049797 374.0 84.053101 20.0 85.029198 34.0 89.024101 136.0 91.912804 10.0 93.034302 31.0 101.024101 17.0 109.029503 32.0 113.0243 15.0 119.034897 10.0 121.029404 259.0 122.032799 26.0 125.024399 15.0 147.045105 31.0 169.014297 22.0 187.076294 12.0 189.091995 500.0 189.1008 12.0 190.095306 72.0 205.086807 308.0 206.090302 40.0 217.086807 12.0 311.128815 999.0 312.132294 246.0 313.134796 20.0 341.139313 20.0 344.126312 42.0 355.11911 23.0 359.149902 192.0 360.1539 46.0 491.191895 96.0 492.194794 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327871 PEPMASS=951.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 528.1611 Da; putative annotation: N/A; putative formula: C24H28N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_63RM_BESC-845-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run750:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327871 SCANS=6332 101.024399 10.0 109.029503 72.0 111.045197 170.0 113.024399 22.0 121.029503 383.0 123.045097 386.0 127.0401 12.0 137.024399 232.0 155.035004 399.0 161.045593 111.0 213.055801 23.0 273.098114 15.0 285.097992 82.0 317.087708 73.0 389.124207 23.0 405.118988 103.0 421.114197 14.0 423.129211 999.0 449.108887 11.0 527.15509 819.0 561.161011 69.0 621.197388 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327872 PEPMASS=667.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.11 Da; putative annotation: N/A; putative formula: C21H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327872 SCANS=6333 55.810699 15.0 59.013199 34.0 68.512802 15.0 71.013397 24.0 74.318604 14.0 76.399902 15.0 77.046402 14.0 83.049797 286.0 84.060303 15.0 89.024101 21.0 91.912697 25.0 91.9151 18.0 93.034401 67.0 109.029701 32.0 121.029404 315.0 121.0336 19.0 125.024803 14.0 134.037704 29.0 135.045395 16.0 149.061005 50.0 160.017105 19.0 169.014603 22.0 174.169296 17.0 175.0401 86.0 176.048203 22.0 189.091797 85.0 191.071198 108.0 192.0755 17.0 193.050507 286.0 194.054092 36.0 205.086807 465.0 205.095703 30.0 206.090698 51.0 207.066498 35.0 208.069901 17.0 235.060898 289.0 236.065201 24.0 265.071411 119.0 295.082214 173.0 296.087006 24.0 311.128693 999.0 311.146912 39.0 312.131989 194.0 312.148712 21.0 314.77121 16.0 322.244293 16.0 348.721985 18.0 522.825684 17.0 564.247375 17.0 614.701782 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327873 PEPMASS=789.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 462.1352 Da; putative annotation: N/A; putative formula: C16H26N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327873 SCANS=6334 50.198299 34.0 54.6576 30.0 59.681499 31.0 60.4608 32.0 61.532501 43.0 62.034 33.0 63.740799 37.0 76.388 43.0 76.400703 44.0 81.3013 45.0 82.0401 36.0 83.049797 209.0 84.209 37.0 109.029297 76.0 109.555496 39.0 120.781197 37.0 121.029297 130.0 125.198898 47.0 133.6745 36.0 135.029694 207.0 144.887405 39.0 147.045105 73.0 163.039902 85.0 169.014404 92.0 179.035095 46.0 179.071198 49.0 203.071396 50.0 205.0867 688.0 206.090393 82.0 235.192001 41.0 257.2388 42.0 281.030792 66.0 312.135895 49.0 316.973114 42.0 325.108307 71.0 327.123505 999.0 328.126709 168.0 337.566986 48.0 404.188202 42.0 419.407593 41.0 433.384491 45.0 507.187286 61.0 519.340271 42.0 528.258911 50.0 541.443481 40.0 551.91449 40.0 663.286011 48.0 672.323486 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327874 PEPMASS=1223.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kipukasin I (delta mass: 816.2559 Da; putative annotation: N/A; putative formula: C44H41N4O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327874 SCANS=6335 111.020599 999.0 112.023499 19.0 122.038002 75.0 137.0616 408.0 138.062393 10.0 152.035706 25.0 154.025696 25.0 181.050797 935.0 182.052094 54.0 225.051498 46.0 243.064804 96.0 295.089813 10.0 364.104309 17.0 407.111115 930.0 408.112091 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327875 PEPMASS=1091.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)- (delta mass: 546.2928 Da; putative annotation: N/A; putative formula: C26H34N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G9_GG9_01_8245:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327875 SCANS=6336 95.049202 10.0 97.066498 18.0 137.060394 27.0 181.122803 13.0 283.169189 47.0 301.178192 31.0 321.205109 10.0 335.222412 20.0 355.22641 15.0 389.268799 16.0 399.254303 137.0 400.255188 15.0 417.265015 461.0 418.2659 52.0 441.264099 35.0 459.276093 252.0 460.278015 37.0 501.287811 15.0 503.26059 12.0 545.275574 999.0 546.279907 187.0 547.281128 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327876 PEPMASS=541.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 57.9593 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:3467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327876 SCANS=6337 152.995804 62.0 153.998001 28.0 162.841599 21.0 179.043503 13.0 210.952301 28.0 213.442093 13.0 227.030899 78.0 228.034302 15.0 255.231796 999.0 255.667801 18.0 256.236206 51.0 257.080688 20.0 257.815887 11.0 265.178314 27.0 269.214294 15.0 296.230194 17.0 307.22879 17.0 310.218597 17.0 325.182007 21.0 373.021698 15.0 377.216797 15.0 391.226105 21.0 392.226288 17.0 409.228912 12.0 424.110687 15.0 454.729889 23.0 461.197815 21.0 482.870392 17.0 483.27179 863.0 484.132202 12.0 484.273407 105.0 484.569702 20.0 495.102814 12.0 502.212585 13.0 503.269012 21.0 510.380615 11.0 539.265808 17.0 540.265076 26.0 541.286072 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327877 PEPMASS=187.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 43.8963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:SF_12C_WT2_NEG:scan:3263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327877 SCANS=6338 61.987999 31.0 99.926003 33.0 115.9207 20.0 116.928802 14.0 141.868195 150.0 144.045502 999.0 159.878601 64.0 187.861404 12.0 188.035294 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327878 PEPMASS=1149.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 375.5152 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:SB-2-neg:scan:5091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327878 SCANS=6339 195.426697 10.0 241.217499 11.0 253.217804 30.0 255.232605 12.0 281.247986 999.0 281.258209 12.0 282.252106 45.0 309.280487 12.0 389.209991 14.0 412.140594 11.0 417.240204 25.0 484.263794 11.0 491.278015 20.0 509.287903 23.0 771.36438 11.0 773.531311 395.0 773.577087 11.0 956.93927 18.0 1029.481323 13.0 1128.074341 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327879 PEPMASS=267.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Malic acid (delta mass: 134.0258 Da; putative annotation: N/A; putative formula: C2H6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:5644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327879 SCANS=6340 59.012402 11.0 59.012901 19.0 59.013302 20.0 59.013699 13.0 71.0112 18.0 71.011803 61.0 71.012299 166.0 71.012901 280.0 71.013496 346.0 71.014 258.0 71.014603 146.0 71.015198 45.0 71.015701 10.0 72.990799 11.0 72.991402 37.0 72.991997 67.0 72.992599 94.0 72.993202 80.0 72.993797 48.0 72.9944 18.0 89.022697 11.0 89.023499 22.0 89.0243 33.0 89.025101 32.0 89.025902 19.0 114.999199 31.0 115.000397 116.0 115.001503 266.0 115.002701 429.0 115.003899 471.0 115.005096 321.0 115.006203 167.0 115.007401 49.0 115.008598 14.0 133.005096 14.0 133.0065 19.0 133.007996 34.0 133.009399 117.0 133.010895 383.0 133.012405 706.0 133.013794 999.0 133.015305 866.0 133.016693 527.0 133.018204 214.0 133.019608 59.0 133.021103 20.0 133.022507 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327880 PEPMASS=279.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU032353 Propyl gallate|propyl 3,4,5-trihydroxybenzoate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327880 SCANS=6341 66.048302 67.0 71.013496 88.0 71.141998 64.0 71.636299 76.0 79.3834 71.0 84.768501 63.0 86.754799 64.0 91.908401 160.0 111.008698 244.0 117.898804 66.0 123.008797 92.0 123.772598 70.0 124.0168 89.0 125.024498 961.0 127.003601 95.0 136.988098 152.0 139.003799 259.0 140.011307 328.0 154.999695 77.0 168.006393 337.0 169.014496 592.0 183.688293 73.0 192.989899 81.0 211.0616 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327881 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 270.0889 Da; putative annotation: N/A; putative formula: C16H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327881 SCANS=6342 51.291599 18.0 51.891399 25.0 54.409801 16.0 57.0336 35.0 59.013 217.0 64.293098 18.0 64.404701 20.0 66.792 20.0 71.0131 35.0 72.992401 30.0 75.008202 145.0 81.265701 20.0 85.028999 551.0 87.008202 47.0 88.048798 23.0 89.024002 22.0 94.138199 22.0 95.013397 161.0 96.959702 24.0 99.008499 149.0 103.003098 44.0 104.953796 46.0 112.985199 32.0 113.024399 999.0 113.032204 38.0 117.019203 36.0 119.5961 25.0 129.019699 45.0 159.202805 24.0 172.940704 30.0 175.025208 110.0 254.058701 233.0 269.045807 56.0 269.082794 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327882 PEPMASS=475.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 104.0261 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327882 SCANS=6343 52.788799 17.0 52.792599 32.0 55.834499 12.0 57.033199 16.0 57.722599 13.0 59.0126 159.0 64.822502 14.0 69.032997 14.0 69.943497 49.0 71.012497 177.0 72.991798 26.0 75.007401 168.0 85.028198 155.0 87.0075 66.0 89.023003 27.0 95.012497 61.0 96.778099 29.0 99.007599 104.0 103.5187 13.0 106.364098 12.0 113.023003 258.0 117.017899 19.0 121.028 999.0 121.037201 26.0 121.041 18.0 121.073196 15.0 123.043999 14.0 125.095703 17.0 125.862801 14.0 129.018005 16.0 138.803207 14.0 145.027496 14.0 148.014801 20.0 156.020401 19.0 165.054199 17.0 175.022903 20.0 231.050903 19.0 239.033905 19.0 240.042892 21.0 284.032196 23.0 298.668701 15.0 312.027191 52.0 353.088104 197.0 475.131287 469.0 475.231293 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327883 PEPMASS=541.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 362.0827 Da; putative annotation: N/A; putative formula: C18H18O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327883 SCANS=6344 57.974098 100.0 59.012402 333.0 71.012398 354.0 73.028 106.0 78.957603 523.0 87.007401 111.0 89.017799 51.0 89.023003 782.0 91.905197 46.0 92.926598 551.0 94.923698 654.0 96.9207 115.0 96.958603 112.0 96.968102 174.0 101.023003 589.0 108.900398 178.0 110.897697 188.0 113.023201 320.0 119.033699 214.0 124.006699 45.0 125.023697 49.0 126.903801 997.0 126.912697 61.0 131.033707 69.0 143.033905 160.0 149.044403 53.0 154.926804 72.0 161.044601 381.0 167.020004 99.0 179.055298 999.0 180.059097 66.0 221.066299 342.0 292.829987 77.0 323.099792 45.0 330.805511 57.0 341.109589 291.0 354.794403 87.0 372.802307 54.0 379.085205 78.0 383.119812 772.0 384.123291 45.0 385.126007 100.0 386.733307 66.0 410.757904 44.0 428.728394 55.0 430.721985 67.0 443.138611 45.0 486.680206 51.0 503.160309 178.0 541.136108 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327884 PEPMASS=108.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 41.0256 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:15046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327884 SCANS=6345 50.0112 133.0 50.3489 157.0 52.009201 135.0 52.366001 127.0 61.3997 143.0 62.552601 143.0 65.013496 207.0 65.997498 424.0 66.7873 125.0 67.029099 999.0 76.386398 146.0 77.484497 142.0 79.327499 137.0 81.008499 276.0 81.044701 581.0 90.008698 673.0 108.019501 576.0 108.044197 180.0 108.055702 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327885 PEPMASS=712.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 537.15 Da; putative annotation: N/A; putative formula: C17H29N7O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_17:scan:3785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327885 SCANS=6346 59.012798 33.0 71.012703 28.0 75.007698 27.0 85.028397 138.0 87.0075 11.0 95.012703 49.0 99.007599 54.0 103.002602 41.0 113.0233 476.0 114.026398 12.0 115.002602 16.0 117.018204 23.0 129.018295 18.0 175.023804 226.0 268.9729 11.0 269.044891 999.0 270.048401 73.0 445.076904 151.0 446.079498 14.0 536.306213 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327886 PEPMASS=701.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 508.1606 Da; putative annotation: N/A; putative formula: C26H20N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:3193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327886 SCANS=6347 56.886799 13.0 56.991402 13.0 59.5905 13.0 60.560101 11.0 62.368198 13.0 66.503998 13.0 71.012901 90.0 71.335297 13.0 73.514702 12.0 74.932297 12.0 94.840401 14.0 100.830597 14.0 109.571404 19.0 115.002899 57.0 121.028702 21.0 122.036598 21.0 128.943695 12.0 130.652695 14.0 131.216797 13.0 133.028702 43.0 133.414505 14.0 134.036499 526.0 137.023697 60.0 146.741302 15.0 149.023697 46.0 149.060104 171.0 150.031601 88.0 150.360397 13.0 154.805206 13.0 155.527893 13.0 163.061203 14.0 165.054993 98.0 178.026703 299.0 193.050293 999.0 195.065994 26.0 303.4758 30.0 307.406189 15.0 335.539886 14.0 366.114685 16.0 452.006897 15.0 637.464783 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327887 PEPMASS=1005.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381190-01_C27H29N5O5_ (delta mass: 503.246 Da; putative annotation: N/A; putative formula: C34H33NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8498:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327887 SCANS=6348 145.041595 46.0 160.051895 17.0 161.035202 12.0 170.036301 11.0 197.062698 20.0 199.051605 18.0 199.089905 28.0 214.098801 15.0 225.055496 110.0 226.060501 12.0 227.082901 78.0 239.070099 28.0 240.077805 29.0 240.113907 64.0 268.110413 999.0 269.11441 82.0 313.130096 22.0 484.201508 727.0 485.205994 114.0 502.209106 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327888 PEPMASS=759.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 418.1269 Da; putative annotation: N/A; putative formula: C24H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327888 SCANS=6349 56.739101 15.0 57.402901 17.0 58.487202 18.0 59.0131 21.0 59.542198 15.0 63.944401 18.0 71.012802 32.0 75.007797 58.0 75.211197 23.0 87.607697 21.0 89.023201 146.0 89.2267 21.0 92.216698 81.0 92.223099 40.0 99.973999 23.0 101.023598 44.0 108.2257 20.0 113.023804 26.0 115.053001 21.0 116.029404 21.0 119.033997 115.0 119.117798 19.0 143.033493 33.0 161.044601 38.0 179.054703 211.0 217.396393 21.0 341.105988 999.0 411.309387 25.0 594.264282 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327889 PEPMASS=441.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 352.1477 Da; putative annotation: N/A; putative formula: C15H29O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B5_620:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327889 SCANS=6350 55.0182 31.0 58.029099 57.0 59.0131 874.0 59.0163 12.0 71.013199 104.0 72.0084 22.0 72.992302 14.0 82.029404 16.0 83.013496 71.0 89.024002 225.0 100.040298 390.0 100.046997 10.0 101.0243 619.0 119.035004 999.0 142.050995 113.0 160.061905 12.0 202.072495 18.0 220.082703 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327890 PEPMASS=434.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 224.0496 Da; putative annotation: N/A; putative formula: C5H13N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327890 SCANS=6351 123.030403 40.0 139.028198 43.0 154.122604 23.0 174.089905 84.0 192.102402 999.0 210.112701 563.0 210.128693 79.0 254.108505 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327891 PEPMASS=326.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Asn (delta mass: 97.9803 Da; putative annotation: N/A; putative formula: H-2N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06282018-3:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327891 SCANS=6352 58.0303 68.0 61.242699 34.0 70.031601 135.0 74.226196 34.0 78.961098 101.0 79.354202 34.0 81.488602 34.0 85.034599 34.0 95.025703 34.0 96.006599 135.0 96.970398 135.0 98.012901 34.0 98.152802 34.0 98.5924 34.0 99.573196 34.0 101.848396 34.0 111.0616 34.0 112.716103 34.0 113.0746 243.0 114.019203 209.0 114.607903 34.0 115.370796 34.0 115.728897 34.0 116.1241 34.0 117.621201 34.0 120.765198 34.0 122.093697 34.0 124.060699 34.0 125.056396 34.0 129.351898 34.0 131.033493 34.0 132.001602 34.0 138.979599 34.0 139.084503 68.0 140.998901 34.0 141.468704 34.0 145.176498 34.0 146.048599 34.0 168.084503 68.0 210.088303 621.0 211.096207 68.0 214.264603 34.0 218.087708 34.0 218.227402 34.0 228.1026 999.0 228.486496 34.0 228.661499 34.0 229.107895 68.0 230.473206 34.0 326.036713 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327892 PEPMASS=544.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327892 SCANS=6353 101.023399 160.0 113.024002 74.0 130.064499 63.0 141.743103 43.0 173.541794 550.0 288.286591 47.0 292.117798 373.0 293.120789 51.0 336.062012 59.0 336.107697 999.0 365.272797 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327893 PEPMASS=995.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 466.1386 Da; putative annotation: N/A; putative formula: C22H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_BG10_01_3288:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327893 SCANS=6354 93.034698 31.0 117.034599 31.0 133.031006 71.0 134.034897 148.0 135.043793 143.0 137.025497 118.0 155.034103 156.0 161.024597 257.0 161.203903 16.0 162.032394 22.0 172.804993 12.0 173.046402 999.0 173.228897 16.0 174.046005 64.0 175.039307 12.0 179.034195 80.0 180.215698 14.0 189.046906 21.0 191.056 20.0 193.0504 229.0 195.526398 18.0 335.079987 44.0 336.076385 24.0 349.104889 33.0 353.098389 46.0 367.109894 205.0 368.099304 19.0 369.129303 18.0 390.177704 14.0 462.198608 16.0 463.242615 22.0 529.139282 237.0 530.136414 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327894 PEPMASS=500.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327894 SCANS=6355 53.5326 29.0 59.013599 38.0 59.1269 26.0 75.008499 30.0 85.029602 45.0 85.647301 28.0 102.053902 27.0 113.024399 436.0 136.893799 29.0 164.7285 34.0 175.024597 173.0 256.171204 74.0 290.633606 39.0 432.203003 999.0 500.187195 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327895 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 48.0151 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327895 SCANS=6356 59.012798 223.0 62.6861 29.0 65.106499 30.0 65.641998 29.0 67.8927 32.0 69.208702 31.0 71.012802 186.0 86.513702 31.0 89.023399 497.0 101.0233 137.0 113.023201 118.0 119.033897 54.0 130.424698 33.0 131.033997 46.0 131.997299 32.0 135.044296 35.0 136.051697 95.0 143.033905 64.0 150.031296 258.0 150.658798 32.0 151.039093 118.0 161.044601 58.0 164.046906 92.0 165.054794 475.0 168.860504 39.0 179.055099 327.0 181.049606 91.0 195.065506 546.0 211.133102 201.0 215.0858 30.0 216.974594 43.0 216.987 53.0 231.7547 34.0 265.143097 39.0 283.095703 66.0 284.104309 39.0 303.508087 38.0 311.091797 102.0 343.118011 999.0 391.139404 163.0 391.197601 124.0 391.269592 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327896 PEPMASS=360.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 185.0245 Da; putative annotation: N/A; putative formula: C7H8NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:3662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327896 SCANS=6357 57.034302 24.0 57.808899 15.0 59.013599 134.0 71.013702 63.0 72.992798 24.0 73.029198 17.0 75.008598 108.0 85.029404 361.0 87.008598 25.0 89.0242 30.0 92.940598 16.0 95.013802 118.0 99.008598 147.0 103.003601 70.0 113.016403 38.0 113.024399 999.0 115.003799 38.0 117.019402 86.0 129.019196 62.0 148.040497 116.0 157.013901 21.0 175.024704 166.0 184.000504 28.0 184.017105 762.0 206.970795 15.0 262.134308 17.0 328.736206 18.0 350.865692 19.0 360.050201 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327897 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 62.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:9545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327897 SCANS=6358 59.013699 15.0 79.957603 65.0 80.965698 19.0 119.050797 24.0 125.0243 20.0 128.995605 11.0 134.060394 38.0 135.043198 11.0 142.065598 21.0 146.024506 16.0 147.033096 186.0 148.035904 23.0 153.056198 10.0 155.108093 13.0 160.039795 32.0 161.047302 28.0 161.539597 11.0 162.056 999.0 163.059799 140.0 164.064896 23.0 173.082108 12.0 183.136002 10.0 185.1194 18.0 201.027603 11.0 201.112595 16.0 203.127197 17.0 206.084503 11.0 211.084702 80.0 212.076401 76.0 213.113998 19.0 217.002594 44.0 217.108704 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327898 PEPMASS=549.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 374.1383 Da; putative annotation: N/A; putative formula: C14H18N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327898 SCANS=6359 53.420502 23.0 54.991402 22.0 57.073002 26.0 57.095001 21.0 63.8437 22.0 66.149902 21.0 68.552498 21.0 71.013802 56.0 71.112999 24.0 75.009003 27.0 85.0298 433.0 87.009102 48.0 89.024597 35.0 95.014297 211.0 99.009201 119.0 103.003899 29.0 109.699997 21.0 113.025002 991.0 115.003899 36.0 117.0196 45.0 129.019699 41.0 131.035004 22.0 148.766907 24.0 148.775604 39.0 148.783798 42.0 148.801605 51.0 148.810898 33.0 152.346405 23.0 163.167603 23.0 163.705902 21.0 168.5979 24.0 173.472595 52.0 175.025696 236.0 186.106506 22.0 206.131195 23.0 228.891602 24.0 230.468903 21.0 238.1297 22.0 261.132812 23.0 267.067993 23.0 269.083588 73.0 283.924286 21.0 284.106598 29.0 311.094086 122.0 315.803894 21.0 340.096985 157.0 343.120514 388.0 355.120697 242.0 357.411713 23.0 549.164917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327899 PEPMASS=507.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 314.2242 Da; putative annotation: N/A; putative formula: C21H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327899 SCANS=6360 57.033001 108.0 57.143902 80.0 59.010101 73.0 59.012501 732.0 59.914001 77.0 66.862701 96.0 68.966499 92.0 71.012497 524.0 72.9916 999.0 73.028 204.0 75.007202 315.0 85.028 775.0 87.007301 111.0 89.022697 316.0 91.792503 121.0 101.022797 296.0 103.002403 508.0 113.022903 857.0 131.033401 133.0 147.535202 105.0 175.024597 137.0 191.331497 110.0 193.034607 423.0 219.728195 126.0 231.864197 112.0 260.097687 96.0 507.261993 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327900 PEPMASS=633.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 306.0955 Da; putative annotation: N/A; putative formula: C15H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:8057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327900 SCANS=6361 53.087399 74.0 53.833 58.0 60.795799 74.0 61.968102 68.0 63.659302 60.0 65.786301 63.0 66.424698 70.0 70.566101 62.0 74.699402 65.0 76.208504 70.0 77.082298 76.0 81.898499 74.0 83.049797 215.0 89.024002 90.0 91.912804 93.0 94.843903 70.0 96.213799 66.0 96.880798 66.0 104.029198 73.0 111.226402 81.0 121.029297 171.0 123.008698 139.0 123.568001 85.0 125.0243 146.0 142.312897 75.0 157.565903 73.0 169.014008 663.0 176.382904 74.0 205.087006 586.0 206.090103 78.0 235.967499 84.0 253.419006 85.0 300.99939 325.0 327.123596 999.0 328.127197 356.0 344.089386 88.0 356.062988 83.0 395.203186 79.0 396.446106 80.0 528.302673 96.0 611.879822 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327901 PEPMASS=360.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.9858 Da; putative annotation: N/A; putative formula: C2H3NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_16:scan:5169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327901 SCANS=6362 57.033401 52.0 59.012699 32.0 71.012802 35.0 74.023697 30.0 75.007599 86.0 85.028397 999.0 86.031502 68.0 88.0392 30.0 89.0233 68.0 96.008003 115.0 98.023697 24.0 110.023598 26.0 111.007599 43.0 112.039299 93.0 112.936302 38.0 113.0345 37.0 115.002502 120.0 126.055 63.0 129.018204 112.0 129.102005 57.0 130.086395 23.0 131.045395 23.0 132.029099 108.0 147.028702 177.0 165.102493 34.0 166.085907 54.0 167.033203 40.0 168.028702 63.0 183.113403 30.0 191.018707 236.0 204.033005 22.0 208.109299 30.0 209.029495 161.0 209.092102 100.0 210.075897 25.0 211.034805 27.0 226.119003 97.0 227.102905 95.0 244.128998 54.0 245.112305 33.0 246.061707 44.0 280.049103 132.0 281.114685 23.0 324.119385 116.0 325.109009 29.0 341.145386 34.0 342.1297 146.0 359.06839 24.0 360.006104 144.0 360.140991 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327902 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 256.1675 Da; putative annotation: N/A; putative formula: C14H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327902 SCANS=6363 59.013901 999.0 59.429401 57.0 59.491699 57.0 59.727501 57.0 68.995697 116.0 71.013901 501.0 73.029404 200.0 85.029503 168.0 86.492599 67.0 89.024399 287.0 100.835899 72.0 101.0243 473.0 102.439301 81.0 107.330803 74.0 113.024696 121.0 119.034897 108.0 119.215103 70.0 124.972603 70.0 135.369507 79.0 161.045593 211.0 189.018402 116.0 201.113495 108.0 227.129807 92.0 243.124603 262.0 251.077194 108.0 260.697906 80.0 273.031586 167.0 287.150513 300.0 301.031189 140.0 302.03479 204.0 341.069885 136.0 389.218506 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327903 PEPMASS=337.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRIDOXINE (delta mass: 169.0712 Da; putative annotation: N/A; putative formula: C4H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S2_W1:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327903 SCANS=6364 92.056297 14.0 107.037201 20.0 108.044197 39.0 116.073402 20.0 120.045502 23.0 121.051399 42.0 122.061203 311.0 125.0177 11.0 135.035202 50.0 138.055496 159.0 150.055298 999.0 166.050903 229.0 168.065506 804.0 169.098999 56.0 249.134705 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327904 PEPMASS=475.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 148.0609 Da; putative annotation: N/A; putative formula: C4H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:8295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327904 SCANS=6365 57.034 12.0 59.013302 43.0 71.013397 25.0 83.050003 244.0 89.0242 43.0 109.029602 63.0 121.029602 279.0 147.045197 87.0 179.071304 77.0 205.086899 713.0 217.087204 12.0 327.123688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327905 PEPMASS=479.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 152.0109 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:10216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327905 SCANS=6366 50.353001 35.0 51.5797 35.0 61.363899 40.0 61.987701 85.0 61.993198 44.0 65.076202 41.0 78.958603 44.0 82.676201 46.0 83.049797 180.0 83.846397 40.0 86.181099 41.0 87.595901 44.0 107.492203 44.0 108.097099 45.0 109.029602 49.0 112.985397 57.0 118.339302 42.0 120.205101 42.0 121.029701 179.0 125.024498 63.0 147.045197 52.0 158.474503 46.0 163.470795 49.0 165.605698 50.0 169.014404 60.0 173.045197 57.0 205.087006 639.0 206.090195 48.0 256.337189 54.0 287.394501 55.0 293.388794 51.0 307.896912 58.0 317.651489 51.0 327.123688 999.0 328.127289 241.0 383.435913 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327906 PEPMASS=645.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 304.8711 Da; putative annotation: N/A; putative formula: C8H3NO2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327906 SCANS=6367 59.012501 161.0 61.9869 12.0 66.2015 21.0 66.203201 94.0 71.012497 61.0 78.917397 20.0 78.957703 101.0 80.915298 43.0 89.023003 186.0 96.968102 14.0 101.023102 121.0 113.023399 42.0 119.0336 107.0 143.034103 71.0 152.9944 150.0 161.044998 54.0 179.055801 298.0 180.058899 11.0 181.086502 19.0 216.311203 11.0 216.622299 10.0 227.201096 15.0 241.014893 10.0 252.454803 11.0 253.217407 45.0 255.233795 136.0 269.249512 10.0 279.232513 71.0 280.237488 12.0 281.248199 128.0 282.252899 43.0 283.265594 79.0 284.267395 46.0 303.232788 100.0 304.236511 12.0 309.397614 10.0 311.222687 16.0 322.135498 11.0 327.218292 15.0 341.108612 945.0 342.111511 75.0 345.229797 11.0 389.210602 15.0 442.627411 10.0 538.450684 20.0 645.389221 999.0 645.507324 109.0 646.392883 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327907 PEPMASS=734.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 428.3676 Da; putative annotation: N/A; putative formula: C28H49N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d-14:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327907 SCANS=6368 54.5163 51.0 54.664001 49.0 64.233597 50.0 74.023399 146.0 86.023499 122.0 94.530098 67.0 98.460999 53.0 99.055199 72.0 111.723396 67.0 125.116898 52.0 128.0345 401.0 138.191895 56.0 143.045197 647.0 146.045593 68.0 147.714493 60.0 160.007004 139.0 166.098297 58.0 177.034302 88.0 179.046005 305.0 210.088898 205.0 254.079102 211.0 271.748413 72.0 272.089294 415.0 288.067688 98.0 306.077087 999.0 306.110687 94.0 330.832092 61.0 348.390411 61.0 350.799591 68.0 392.642212 66.0 472.9151 93.0 512.258423 67.0 564.708984 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327908 PEPMASS=425.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 234.0343 Da; putative annotation: N/A; putative formula: C6H11N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327908 SCANS=6369 52.505402 72.0 60.4939 67.0 64.354599 67.0 67.530403 77.0 69.169296 62.0 71.2089 69.0 74.092499 63.0 85.028999 999.0 103.003601 87.0 113.024498 160.0 125.0345 69.0 129.019302 97.0 133.014297 176.0 141.016296 900.0 147.030197 98.0 150.024002 91.0 154.996506 158.0 170.501205 81.0 173.521194 797.0 187.196106 87.0 191.018997 932.0 193.036301 79.0 204.805603 81.0 209.029602 761.0 213.003006 90.0 231.013199 325.0 264.648987 83.0 351.741089 69.0 358.635101 81.0 361.139313 76.0 370.377014 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327909 PEPMASS=435.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 263.0159 Da; putative annotation: N/A; putative formula: C6H11N5OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_C1-C12_NEG:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327909 SCANS=6370 51.703701 13.0 56.233501 15.0 61.421001 11.0 66.238899 11.0 80.955597 11.0 82.067299 11.0 84.149101 12.0 84.210999 12.0 107.294701 13.0 128.045105 43.0 128.049896 999.0 129.049393 11.0 129.054092 68.0 149.994003 13.0 172.039597 491.0 173.043793 25.0 173.521194 130.0 205.4702 12.0 263.385895 13.0 273.112 11.0 277.239502 11.0 289.556213 12.0 316.908386 27.0 324.815796 12.0 347.004089 16.0 357.475403 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327910 PEPMASS=509.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 168.0503 Da; putative annotation: N/A; putative formula: C3H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:013_QC:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327910 SCANS=6371 50.522598 53.0 54.6138 62.0 56.284901 53.0 59.013599 445.0 61.361301 63.0 64.001198 60.0 64.452103 59.0 68.797501 51.0 71.013603 329.0 76.048698 53.0 78.466499 54.0 79.773499 63.0 84.557503 53.0 89.0243 999.0 100.787498 64.0 100.951202 56.0 101.0242 302.0 111.196602 66.0 113.024597 372.0 116.330002 65.0 118.745598 59.0 119.035103 514.0 131.035202 130.0 143.035294 185.0 145.062103 180.0 148.271103 60.0 149.045502 66.0 161.0448 170.0 166.054703 72.0 167.044601 114.0 176.152802 64.0 179.055893 823.0 209.908096 178.0 209.921097 219.0 227.065598 90.0 256.111298 72.0 259.042297 62.0 341.109192 735.0 389.704895 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327911 PEPMASS=715.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (delta mass: 358.223 Da; putative annotation: N/A; putative formula: C17H26N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327911 SCANS=6372 147.082703 97.0 150.029404 67.0 174.056107 24.0 175.076599 20.0 175.667007 42.0 182.025406 106.0 182.199295 33.0 191.071793 176.0 219.065994 52.0 231.064102 26.0 234.065002 11.0 288.983704 19.0 294.999512 34.0 297.043915 23.0 309.010712 31.0 339.220795 34.0 357.209015 999.0 358.212311 52.0 523.163574 20.0 536.973389 16.0 547.053772 34.0 623.321594 19.0 695.062012 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327912 PEPMASS=369.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 188.1159 Da; putative annotation: N/A; putative formula: C8H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327912 SCANS=6373 57.5368 31.0 57.7785 27.0 59.013302 166.0 60.724098 34.0 71.013397 196.0 73.0289 59.0 79.207397 30.0 82.357399 35.0 87.235703 35.0 87.389603 40.0 88.844002 41.0 89.0242 99.0 100.053398 30.0 100.062202 35.0 101.0243 90.0 101.796501 33.0 102.055801 116.0 129.231705 37.0 134.277298 36.0 169.271103 34.0 181.071594 999.0 187.108704 241.0 245.794205 41.0 250.794601 43.0 289.155212 45.0 308.150696 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327913 PEPMASS=190.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 18.0573 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327913 SCANS=6374 79.957603 151.0 87.010498 79.0 116.047798 91.0 144.046402 965.0 172.040207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327914 PEPMASS=194.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 59.0274 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327914 SCANS=6375 66.034698 288.0 66.038101 288.0 79.957298 380.0 92.014999 272.0 108.046097 295.0 123.050102 157.0 135.029907 247.0 137.050903 249.0 150.0569 999.0 194.082993 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327915 PEPMASS=666.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 339.1172 Da; putative annotation: N/A; putative formula: C15H22N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327915 SCANS=6376 50.823299 63.0 50.853001 48.0 54.91 53.0 61.987499 190.0 83.049599 194.0 83.875 51.0 85.945503 66.0 97.921501 61.0 101.928101 66.0 107.675003 65.0 109.029602 61.0 121.029503 228.0 147.701996 61.0 163.368195 65.0 169.014008 175.0 198.670807 60.0 205.0867 534.0 327.123596 999.0 328.127686 260.0 543.580811 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327916 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 64.0523 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_93RM_GW-7986-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run735:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327916 SCANS=6377 71.013802 21.0 83.050201 67.0 85.029503 11.0 89.024399 18.0 101.024399 41.0 103.0401 21.0 109.029602 24.0 111.045197 150.0 113.024498 24.0 119.035004 12.0 121.029503 14.0 123.045197 245.0 125.024498 34.0 127.040199 11.0 137.024506 93.0 155.035004 237.0 161.024506 97.0 161.045593 98.0 162.027802 53.0 163.029694 25.0 163.061203 44.0 173.045593 37.0 173.500397 16.0 202.078796 71.0 202.095993 13.0 273.0979 16.0 285.098114 55.0 307.103607 85.0 317.088013 59.0 423.129791 999.0 423.154999 15.0 439.161407 48.0 440.164703 35.0 441.168488 610.0 469.135498 61.0 487.12851 14.0 487.182404 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327917 PEPMASS=270.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 116.0099 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:3641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327917 SCANS=6378 67.030502 10.0 71.014999 13.0 72.009697 19.0 80.0355 11.0 93.045502 141.0 108.057297 11.0 109.0392 15.0 110.072502 24.0 115.003304 51.0 118.041901 14.0 136.051498 46.0 137.0354 136.0 154.061493 999.0 182.095703 53.0 226.084793 38.0 270.069489 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327918 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0577 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060070:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327918 SCANS=6379 90.666496 18.0 94.282501 18.0 95.013901 31.0 96.140999 18.0 103.003098 17.0 106.207901 20.0 109.980698 21.0 113.024399 629.0 117.018898 18.0 117.384201 18.0 119.434898 17.0 120.351997 17.0 124.2239 16.0 124.511803 19.0 128.102707 20.0 131.034897 39.0 131.249893 16.0 131.409805 25.0 131.445496 22.0 131.464996 19.0 131.470505 32.0 131.476395 35.0 131.491592 55.0 131.503998 57.0 131.523697 28.0 131.555298 26.0 132.622192 22.0 134.036896 48.0 148.750198 16.0 149.001404 18.0 151.005402 16.0 175.024597 864.0 178.028305 18.0 193.035095 988.0 193.0504 999.0 207.153397 16.0 225.572403 17.0 234.280197 19.0 235.933502 18.0 236.414093 24.0 239.113205 16.0 255.764603 18.0 258.154297 24.0 289.071594 43.0 293.120697 17.0 294.37149 18.0 298.528503 17.0 301.423798 19.0 351.072815 26.0 360.704895 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327919 PEPMASS=710.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 531.4686 Da; putative annotation: N/A; putative formula: C32H61N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:5951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327919 SCANS=6380 58.6432 54.0 59.014099 999.0 71.014198 446.0 89.024902 832.0 101.024902 529.0 113.025002 298.0 119.035599 444.0 130.613205 56.0 144.333603 55.0 172.3629 60.0 182.846802 53.0 206.4039 62.0 225.223495 238.0 296.2612 151.0 530.459412 477.0 548.472473 297.0 630.602112 67.0 702.503784 65.0 710.523621 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327920 PEPMASS=543.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 200.0683 Da; putative annotation: N/A; putative formula: C9H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327920 SCANS=6381 57.431499 16.0 59.013901 999.0 59.016998 43.0 68.995796 134.0 69.034599 28.0 71.013901 337.0 73.029503 263.0 78.959099 26.0 79.1082 15.0 81.465401 17.0 83.013901 58.0 85.029602 115.0 87.009102 35.0 89.024597 146.0 91.458 49.0 91.463898 48.0 93.531303 22.0 95.013901 46.0 97.029701 31.0 99.008797 36.0 101.024399 206.0 109.029503 62.0 112.985802 51.0 113.024597 157.0 119.035301 62.0 124.016998 29.0 125.024803 67.0 127.040901 29.0 139.040298 85.0 143.035294 81.0 145.0298 37.0 145.050903 53.0 146.435196 19.0 151.0392 31.0 161.046097 86.0 163.061295 144.0 169.051407 25.0 179.056107 59.0 181.051102 32.0 183.067093 45.0 186.3983 21.0 192.891998 22.0 205.072693 40.0 229.072403 36.0 248.600098 22.0 254.042999 26.0 296.576813 21.0 307.104309 181.0 325.113892 391.0 367.123901 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327921 PEPMASS=385.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4-hydroxycinnamate (delta mass: 208.0659 Da; putative annotation: N/A; putative formula: C11H13O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327921 SCANS=6382 118.043297 41.0 121.0308 75.0 145.026993 50.0 162.029297 69.0 177.057007 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327922 PEPMASS=311.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327922 SCANS=6383 82.0298 13.0 96.045601 16.0 110.024902 59.0 111.019897 25.0 116.928497 14.0 127.870003 13.0 140.0354 57.0 146.961105 14.0 153.030807 999.0 174.955704 17.0 183.041397 95.0 243.062805 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327923 PEPMASS=959.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 74.3101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D1_C_02:scan:3246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327923 SCANS=6384 150.886505 40.0 152.883499 21.0 152.995605 47.0 154.880402 29.0 162.859894 15.0 181.965805 58.0 184.210205 16.0 210.842499 23.0 217.954498 17.0 223.001205 46.0 224.819107 21.0 241.011703 196.0 255.232697 29.0 259.0224 20.0 281.248413 34.0 283.264099 153.0 284.267609 22.0 297.037903 28.0 303.232788 308.0 304.235992 59.0 311.168213 117.0 312.172089 38.0 331.264404 19.0 347.003387 18.0 378.700104 16.0 393.480591 17.0 398.964111 19.0 404.855896 19.0 419.256592 151.0 420.260101 25.0 421.226196 24.0 439.225098 46.0 486.169312 17.0 581.309082 138.0 588.621216 20.0 599.320312 41.0 632.139282 19.0 688.550415 24.0 689.558105 25.0 694.391602 22.0 745.561279 18.0 828.562012 38.0 883.535278 26.0 885.549377 999.0 886.551514 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327924 PEPMASS=315.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Ile (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:7354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327924 SCANS=6385 82.067398 13.0 114.098297 11.0 129.104004 32.0 129.672806 14.0 130.088104 325.0 140.069397 28.0 181.054596 11.0 182.154007 36.0 191.154205 26.0 197.171997 12.0 198.547195 19.0 199.181198 586.0 209.166397 69.0 225.158096 15.0 241.046494 19.0 243.171707 999.0 253.156403 61.0 256.06781 23.0 265.029785 13.0 271.164886 75.0 282.048492 16.0 282.062195 10.0 315.170593 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327925 PEPMASS=518.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-threonic acid - 40.0 eV (delta mass: 383.1446 Da; putative annotation: N/A; putative formula: C16H33NOS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327925 SCANS=6386 52.5653 43.0 58.587601 49.0 59.013599 84.0 61.669701 40.0 71.013702 45.0 72.992996 201.0 75.008904 999.0 89.023903 50.0 135.031097 863.0 178.946503 53.0 215.977997 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327926 PEPMASS=597.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 418.2932 Da; putative annotation: N/A; putative formula: C22H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327926 SCANS=6387 44.995899 20.0 58.004299 10.0 59.0126 236.0 69.033203 10.0 71.012398 273.0 73.026802 441.0 79.018799 15.0 81.034103 47.0 83.012001 101.0 85.030602 19.0 87.003998 23.0 89.022499 886.0 95.012703 15.0 97.028801 377.0 99.045097 13.0 101.022797 999.0 113.022797 246.0 115.039803 129.0 119.033699 254.0 125.021103 60.0 131.029907 55.0 143.033203 231.0 149.046799 31.0 161.042099 562.0 179.056198 431.0 221.067993 100.0 254.990295 10.0 263.076294 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327927 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 15.9938 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_F:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327927 SCANS=6388 81.033096 20.0 83.012398 23.0 93.033203 17.0 95.012398 10.0 95.048798 27.0 105.033203 12.0 108.020302 25.0 109.028198 94.0 110.031502 19.0 121.028198 53.0 122.036301 60.0 123.0439 813.0 124.047203 90.0 137.023193 26.0 139.038895 59.0 140.042404 13.0 149.023407 48.0 150.0271 15.0 151.039093 999.0 153.0056 13.0 167.034103 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327928 PEPMASS=473.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 294.1254 Da; putative annotation: N/A; putative formula: C19H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B1_blank_blank:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327928 SCANS=6389 52.6674 34.0 59.010502 40.0 59.013302 771.0 65.423203 36.0 68.855904 34.0 70.360199 37.0 71.0131 462.0 77.893303 39.0 85.028801 90.0 89.0243 302.0 101.024696 301.0 109.675903 35.0 112.985802 64.0 113.024597 87.0 119.034798 83.0 131.660507 44.0 157.273605 41.0 187.0009 41.0 210.940598 47.0 293.117188 356.0 311.130707 85.0 313.144592 92.0 383.371399 49.0 473.183289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327929 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 378.0934 Da; putative annotation: N/A; putative formula: C15H18N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327929 SCANS=6390 71.014 679.0 72.993301 25.0 73.029701 191.0 81.035004 37.0 83.014297 95.0 85.030098 130.0 87.0093 81.0 89.025002 578.0 95.014603 97.0 97.030296 220.0 99.009598 27.0 101.025398 925.0 113.025703 593.0 115.040901 71.0 119.035698 219.0 125.024803 73.0 131.035004 85.0 143.034698 184.0 149.0448 26.0 161.044495 999.0 179.054092 586.0 221.065903 526.0 263.077515 79.0 281.088287 45.0 323.098511 27.0 341.108795 113.0 383.11969 297.0 425.131989 51.0 503.162811 82.0 539.138672 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327930 PEPMASS=507.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chrysin (delta mass: 254.0576 Da; putative annotation: N/A; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_501:scan:7344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327930 SCANS=6391 52.2066 29.0 55.262001 32.0 63.023499 999.0 65.0028 478.0 79.1026 43.0 83.013802 53.0 87.919998 41.0 89.003197 84.0 101.039597 105.0 107.013901 255.0 115.055397 64.0 119.0504 182.0 121.029602 41.0 143.050293 481.0 145.029602 234.0 147.670105 39.0 151.003998 51.0 165.071304 73.0 167.050797 54.0 180.057007 41.0 181.065704 103.0 185.060394 48.0 209.061203 85.0 211.039597 52.0 253.050598 361.0 299.291687 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327931 PEPMASS=711.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 46.0028 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TF_D_Lip_Neg:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327931 SCANS=6392 84.427498 124.0 84.700203 92.0 85.106499 92.0 89.020897 89.0 89.024399 322.0 97.029297 112.0 101.024498 276.0 109.5149 98.0 111.631302 94.0 113.024498 449.0 119.035004 208.0 128.576508 94.0 132.240799 92.0 143.035004 210.0 152.355499 107.0 161.0457 721.0 173.399597 245.0 173.408798 999.0 179.056305 484.0 201.878296 87.0 221.066803 448.0 244.111496 93.0 246.622498 91.0 323.096893 109.0 341.109497 616.0 383.120209 881.0 417.370911 111.0 425.131897 344.0 443.141296 252.0 451.90741 121.0 494.322205 93.0 503.162598 326.0 545.174988 867.0 587.184387 298.0 606.681274 95.0 665.216614 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327932 PEPMASS=433.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 258.0869 Da; putative annotation: N/A; putative formula: C19H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327932 SCANS=6393 54.559601 35.0 55.101299 42.0 56.515701 41.0 57.033199 109.0 59.012501 269.0 71.012398 606.0 72.991699 380.0 73.028099 45.0 75.007301 107.0 79.955704 56.0 83.017303 37.0 85.028099 683.0 87.043701 45.0 89.023003 193.0 95.012398 113.0 99.007301 64.0 101.023697 50.0 103.002701 54.0 113.023003 999.0 115.002602 90.0 129.018295 48.0 133.013 269.0 134.025604 46.0 137.497803 46.0 165.774094 45.0 175.023499 69.0 189.0905 327.0 203.746506 57.0 225.352203 46.0 229.083694 119.0 231.099701 296.0 245.0793 330.0 257.07901 490.0 257.17511 391.0 271.095703 428.0 275.090393 131.0 289.069092 66.0 299.088287 47.0 346.792603 50.0 433.110687 196.0 433.208405 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327933 PEPMASS=417.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 242.1877 Da; putative annotation: N/A; putative formula: C14H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327933 SCANS=6394 50.8493 102.0 56.080502 106.0 57.033298 231.0 57.9198 104.0 59.012402 353.0 71.012299 462.0 72.991302 171.0 73.619202 124.0 75.007004 680.0 85.027901 989.0 86.497101 156.0 89.023102 193.0 95.012398 213.0 96.739799 148.0 99.007004 209.0 113.023201 751.0 114.923401 136.0 115.001701 156.0 117.017799 148.0 166.608398 126.0 214.522003 172.0 227.584 157.0 241.181107 999.0 417.212402 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327934 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327934 SCANS=6395 57.033798 18.0 59.0131 180.0 71.0131 93.0 72.992401 19.0 83.050102 16.0 85.028801 123.0 95.013397 26.0 96.959602 14.0 97.029404 28.0 99.0448 27.0 101.0243 15.0 108.0214 21.0 111.044998 14.0 116.996803 14.0 121.065903 17.0 123.008202 180.0 123.045799 56.0 125.061302 32.0 137.024704 131.0 137.096497 23.0 138.032806 113.0 139.041504 16.0 139.075699 18.0 151.003906 26.0 152.012207 53.0 153.054901 93.0 163.113098 21.0 164.998505 25.0 166.028595 46.0 166.998306 299.0 167.0345 96.0 181.014404 49.0 181.0513 17.0 182.009506 16.0 182.022995 995.0 182.039795 15.0 189.092194 21.0 196.038101 15.0 197.046402 999.0 201.077393 27.0 201.112595 22.0 207.1026 25.0 209.046707 158.0 209.081497 49.0 225.076904 14.0 251.092697 19.0 254.043304 15.0 269.066711 151.0 269.101196 184.0 269.212402 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327935 PEPMASS=289.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 99.029 Da; putative annotation: N/A; putative formula: HN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327935 SCANS=6396 59.012199 22.0 61.986698 11.0 72.007599 96.0 95.023804 10.0 113.070702 13.0 118.064796 23.0 119.015602 104.0 128.049103 55.0 131.036499 33.0 144.044205 304.0 145.048004 11.0 146.059998 595.0 147.063507 24.0 169.096893 21.0 172.039505 99.0 190.050095 999.0 191.054001 54.0 207.0681 47.0 232.924301 42.0 234.921097 10.0 272.054413 11.0 288.952911 44.0 289.087097 69.0 289.1203 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327936 PEPMASS=501.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 320.2347 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:15082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327936 SCANS=6397 59.016102 90.0 71.014603 123.0 71.022903 25.0 85.026497 27.0 89.024803 110.0 101.026703 323.0 119.035698 96.0 125.096298 131.0 157.013 146.0 163.061295 261.0 171.112106 191.0 181.072296 999.0 457.34021 187.0 501.329803 131.0 501.372406 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327937 PEPMASS=653.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308945 Hexose + C13H17O3 (delta mass: 254.08 Da; putative annotation: N/A; putative formula: C13H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327937 SCANS=6398 59.015701 15.0 89.024696 11.0 119.032402 19.0 160.088394 36.0 161.044098 18.0 173.095703 62.0 175.111893 338.0 176.108398 20.0 179.058899 13.0 179.147903 11.0 197.056 22.0 219.1026 559.0 253.064697 10.0 307.084686 17.0 399.168304 999.0 400.173798 58.0 473.129089 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327938 PEPMASS=213.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adipic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327938 SCANS=6399 81.034103 27.0 83.049797 27.0 87.008499 90.0 99.044998 111.0 101.0606 26.0 110.024696 11.0 127.040298 54.0 128.035004 12.0 145.050797 999.0 145.069595 37.0 169.062103 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327939 PEPMASS=393.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 214.0259 Da; putative annotation: N/A; putative formula: C4H10N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327939 SCANS=6400 56.334801 45.0 59.014099 903.0 59.309399 45.0 61.7715 41.0 71.014099 813.0 72.443802 40.0 73.029999 174.0 85.0299 233.0 87.009201 72.0 89.024696 999.0 89.031097 61.0 101.024902 786.0 103.917099 39.0 113.024902 448.0 119.0355 534.0 135.0457 110.0 143.0354 76.0 149.046402 63.0 159.031296 75.0 161.025604 209.0 161.046402 500.0 179.035797 109.0 179.057297 118.0 185.023193 64.0 185.118896 119.0 201.0177 306.0 215.033798 127.0 231.0504 67.0 243.028595 170.0 251.057297 59.0 304.80249 163.0 320.797089 96.0 322.810303 235.0 338.808197 222.0 341.843292 39.0 347.172089 936.0 348.792694 205.0 393.083313 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327940 PEPMASS=585.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 244.0556 Da; putative annotation: N/A; putative formula: C6H8N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:5535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327940 SCANS=6401 59.0131 231.0 59.663601 28.0 63.061298 33.0 65.286598 36.0 71.013397 322.0 80.0037 37.0 87.0084 124.0 88.714996 40.0 89.024101 492.0 96.167198 36.0 101.024399 267.0 113.0243 186.0 119.034798 85.0 122.763603 42.0 125.024902 48.0 141.015793 42.0 143.035004 46.0 153.016907 142.0 161.0457 46.0 165.017105 65.0 179.056107 286.0 221.066605 228.0 243.048492 308.0 255.2798 40.0 273.059998 74.0 273.089813 37.0 303.069 45.0 341.106415 56.0 503.161499 999.0 525.143372 948.0 550.928772 46.0 585.165222 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327941 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 162.0528 Da; putative annotation: D-Fructose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-2-E009_IR002_193:scan:4517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327941 SCANS=6402 55.637299 61.0 59.012199 904.0 67.432297 70.0 67.660202 73.0 71.012199 999.0 73.027802 313.0 85.027901 144.0 89.022903 614.0 97.554703 74.0 101.022697 697.0 113.0233 113.0 131.033798 308.0 134.090195 72.0 138.080994 77.0 149.044495 95.0 159.103302 81.0 234.460205 85.0 242.690598 82.0 289.690613 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327942 PEPMASS=388.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 129.0441 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327942 SCANS=6403 78.959198 207.0 96.969902 919.0 102.057899 72.0 125.050301 60.0 126.055801 80.0 128.034897 715.0 138.980896 84.0 146.048798 837.0 156.072296 45.0 168.982803 105.0 168.990295 231.0 170.046005 70.0 200.058594 366.0 212.051804 52.0 241.007095 83.0 254.074997 286.0 290.082489 31.0 388.070099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327943 PEPMASS=384.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 205.0959 Da; putative annotation: N-Acetyl-D-galactosaminitol; putative formula: C8H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_11_HILICneg:scan:11766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327943 SCANS=6404 49.920399 74.0 59.013901 999.0 61.932899 74.0 71.014297 241.0 89.024498 648.0 101.025002 270.0 113.024597 187.0 114.055801 190.0 116.443802 74.0 119.036003 113.0 126.0569 295.0 129.532501 78.0 138.056503 261.0 156.067093 444.0 179.056 189.0 182.414001 76.0 185.093994 305.0 204.087708 565.0 204.531403 106.0 227.2836 94.0 384.200409 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327944 PEPMASS=549.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 208.0589 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327944 SCANS=6405 59.012501 332.0 61.473999 68.0 66.222702 58.0 66.912003 62.0 71.012398 336.0 73.027901 186.0 75.007202 115.0 85.027901 67.0 87.0075 81.0 89.023102 491.0 94.979202 95.0 96.958603 999.0 97.028297 136.0 101.023003 416.0 102.507202 71.0 106.874802 77.0 113.023003 438.0 119.033699 154.0 129.018402 80.0 131.033707 161.0 143.032898 87.0 161.044998 415.0 169.285797 77.0 179.055496 410.0 207.0504 368.0 221.066605 189.0 227.841599 75.0 233.2556 72.0 254.859802 105.0 318.204102 86.0 341.110809 91.0 379.658295 76.0 401.12851 72.0 424.37381 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327945 PEPMASS=403.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.0427 Da; putative annotation: N/A; putative formula: C6H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327945 SCANS=6406 57.034199 25.0 59.0135 106.0 71.013702 78.0 72.992798 44.0 73.028999 25.0 75.008598 132.0 85.029503 316.0 87.008698 70.0 87.044998 28.0 89.023903 49.0 95.013603 110.0 99.008598 104.0 103.003601 63.0 113.016602 32.0 113.024399 905.0 117.019302 76.0 125.5877 28.0 129.019302 48.0 133.015106 34.0 151.2547 26.0 175.024902 184.0 193.035507 71.0 210.4375 26.0 227.017899 18.0 227.035004 999.0 227.129395 261.0 403.065399 56.0 403.158691 138.0 403.197113 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327946 PEPMASS=373.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.1623 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327946 SCANS=6407 56.7798 22.0 59.0135 107.0 69.467796 26.0 71.013702 93.0 72.993202 23.0 74.222603 20.0 75.008698 50.0 85.029404 344.0 87.008003 21.0 92.995598 31.0 95.013702 78.0 99.008797 119.0 103.0037 52.0 108.990601 24.0 113.016296 34.0 113.024399 999.0 113.0327 32.0 115.0037 35.0 115.352203 26.0 117.019203 71.0 129.018997 52.0 164.803497 25.0 175.024994 186.0 193.035507 61.0 197.154694 954.0 242.985901 81.0 246.945404 30.0 248.995804 41.0 266.986115 68.0 282.982697 24.0 332.978394 93.0 352.984314 78.0 357.014587 26.0 372.986694 86.0 373.179108 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327947 PEPMASS=370.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 195.0529 Da; putative annotation: N/A; putative formula: C9H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327947 SCANS=6408 50.230801 18.0 51.718201 13.0 57.034199 19.0 59.0135 99.0 60.246201 17.0 71.013901 87.0 74.261002 16.0 75.0084 52.0 85.029404 320.0 87.008499 28.0 92.063904 38.0 93.034401 63.0 95.013702 105.0 99.008499 114.0 100.003899 429.0 103.003502 72.0 113.016403 31.0 113.024399 999.0 113.030502 19.0 113.032501 32.0 115.003403 28.0 116.928299 30.0 117.018997 82.0 129.019104 29.0 138.045197 17.0 150.056396 29.0 152.466507 19.0 163.023697 17.0 175.024704 257.0 179.022797 36.0 179.297302 17.0 194.045807 577.0 194.063293 35.0 239.252396 18.0 295.340302 18.0 370.073914 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327948 PEPMASS=1399.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 840.6766 Da; putative annotation: N/A; putative formula: C42H91N12O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3294:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327948 SCANS=6409 125.024597 56.0 126.029602 31.0 139.008408 25.0 149.024094 50.0 150.722397 26.0 159.039902 32.0 161.022797 28.0 167.0354 25.0 169.014008 812.0 170.017197 16.0 175.005905 49.0 179.041107 25.0 181.053406 22.0 193.014206 147.0 197.035706 19.0 209.237503 25.0 215.039505 15.0 223.027298 35.0 235.020203 35.0 239.017593 22.0 245.048492 65.0 246.0448 20.0 257.044006 50.0 260.062195 20.0 269.048187 635.0 270.048798 79.0 271.059601 37.0 286.973389 18.0 287.056213 806.0 288.056702 146.0 289.066193 15.0 290.056793 15.0 299.055389 52.0 311.057098 102.0 312.054596 54.0 313.065002 74.0 317.065887 264.0 318.076294 34.0 375.992493 21.0 389.067413 30.0 389.093414 53.0 407.0961 318.0 407.162506 27.0 408.098785 56.0 408.151215 16.0 423.121002 17.0 559.109619 999.0 560.11438 294.0 561.121216 60.0 1156.987427 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327949 PEPMASS=1516.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 920.995 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3222:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327949 SCANS=6410 78.960197 22.0 96.969498 29.0 134.984406 13.0 152.9953 374.0 177.976593 13.0 241.011002 239.0 259.026703 13.0 279.234192 471.0 280.237701 87.0 315.046204 130.0 415.229614 21.0 542.497498 11.0 595.285583 999.0 595.428284 11.0 596.297302 240.0 597.285522 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327950 PEPMASS=428.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 237.0627 Da; putative annotation: N/A; putative formula: C5H12N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB12d:scan:5292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327950 SCANS=6411 56.598701 19.0 57.033001 88.0 69.2118 23.0 71.012199 35.0 72.991402 135.0 84.020103 34.0 85.0224 30.0 85.027802 999.0 92.190804 59.0 121.607903 24.0 129.017807 146.0 147.028702 91.0 147.042999 42.0 162.054993 47.0 163.570404 25.0 174.055405 74.0 175.102707 25.0 191.018402 485.0 191.034393 45.0 209.029297 356.0 218.045502 47.0 236.055893 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327951 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 396.2154 Da; putative annotation: N/A; putative formula: C24H33N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:11069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327951 SCANS=6412 59.013199 483.0 59.399101 83.0 60.2332 105.0 60.970299 85.0 61.126801 104.0 64.786598 89.0 65.214798 98.0 69.283897 108.0 71.013397 663.0 73.028999 278.0 76.7976 92.0 80.2379 95.0 83.049797 311.0 85.028999 191.0 86.998199 133.0 89.0242 999.0 91.911598 111.0 91.9142 174.0 101.024399 587.0 101.060799 125.0 112.985397 98.0 113.024597 399.0 119.035004 181.0 121.029602 293.0 125.024597 218.0 131.035095 305.0 147.575806 94.0 149.045593 209.0 156.377304 118.0 161.045593 309.0 169.014404 237.0 174.955902 218.0 178.654602 95.0 191.055893 296.0 205.086899 664.0 230.899704 111.0 311.128815 847.0 312.131714 139.0 325.168396 110.0 330.224213 130.0 386.385315 123.0 397.223389 178.0 496.178497 116.0 559.493225 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327952 PEPMASS=547.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 398.1942 Da; putative annotation: N/A; putative formula: C20H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:8556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327952 SCANS=6413 51.41 24.0 51.4384 24.0 54.2929 24.0 56.7089 25.0 58.191898 28.0 59.013199 288.0 71.013298 275.0 73.0289 53.0 85.028999 71.0 85.255096 30.0 89.0242 999.0 89.6698 30.0 90.027603 49.0 91.218002 30.0 91.913399 46.0 100.5373 32.0 101.024399 279.0 108.989304 29.0 112.844299 29.0 113.024597 161.0 113.532898 36.0 119.035004 90.0 129.019806 44.0 129.867798 29.0 131.035095 555.0 148.4431 31.0 149.045593 730.0 149.051102 55.0 149.117599 31.0 169.014297 53.0 172.428207 28.0 191.056305 441.0 272.962006 32.0 301.035889 43.0 301.844208 33.0 302.039795 33.0 322.389709 36.0 354.082886 32.0 355.071594 32.0 459.208008 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327953 PEPMASS=573.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:11321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327953 SCANS=6414 50.4408 46.0 54.471699 41.0 55.841801 50.0 58.301102 47.0 77.908401 49.0 82.065201 55.0 83.049698 201.0 83.684799 51.0 92.761398 57.0 92.821602 56.0 109.029297 116.0 113.019997 47.0 121.029297 265.0 129.242706 54.0 129.587708 58.0 135.566299 56.0 155.112503 58.0 161.078903 53.0 166.925095 52.0 169.014297 92.0 174.450607 63.0 179.070999 79.0 188.752808 71.0 188.826996 52.0 189.035004 64.0 190.601303 57.0 193.926895 62.0 201.698898 63.0 205.086807 460.0 206.195496 56.0 216.069199 55.0 236.649994 53.0 243.3703 60.0 284.395203 69.0 288.837708 71.0 294.669006 59.0 305.842407 56.0 327.12381 999.0 328.126801 157.0 373.462311 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327954 PEPMASS=348.814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 169.7581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B8:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327954 SCANS=6415 51.3965 86.0 59.0131 335.0 71.0131 291.0 72.992302 103.0 87.008202 270.0 89.024002 812.0 101.023804 165.0 111.008797 158.0 113.024597 311.0 119.034798 197.0 125.0242 253.0 131.035202 145.0 132.525696 126.0 143.035507 122.0 147.029999 183.0 149.045593 291.0 168.990906 191.0 169.011993 999.0 169.050995 330.0 179.056305 818.0 245.544495 128.0 272.051208 110.0 279.670105 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327955 PEPMASS=997.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 574.1682 Da; putative annotation: N/A; putative formula: C26H26N10O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_55RM_BESC-833-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run844:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327955 SCANS=6416 109.029503 43.0 111.045197 105.0 113.024498 13.0 121.029503 224.0 123.045197 235.0 137.024506 137.0 155.035095 255.0 161.045593 81.0 202.078796 27.0 273.097992 18.0 285.097992 64.0 317.087799 60.0 405.11911 57.0 421.113892 13.0 423.129395 999.0 469.135101 86.0 527.155396 969.0 561.161072 133.0 573.161072 21.0 665.187012 71.0 951.2901 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327956 PEPMASS=531.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 190.0852 Da; putative annotation: N/A; putative formula: C9H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327956 SCANS=6417 52.131699 39.0 55.017799 39.0 59.012798 663.0 61.121399 33.0 71.012802 559.0 71.289299 32.0 73.028397 112.0 83.012703 110.0 85.028397 129.0 87.007797 34.0 89.023399 830.0 97.028503 57.0 99.007698 52.0 99.043404 33.0 101.023399 999.0 113.023399 515.0 114.826698 38.0 119.033897 393.0 125.023598 101.0 128.034302 140.0 131.034103 95.0 143.034393 229.0 159.029602 46.0 161.0448 493.0 163.612305 36.0 179.055801 219.0 207.066605 58.0 207.087097 747.0 219.395096 33.0 221.065796 40.0 223.054092 39.0 249.097702 78.0 351.131805 43.0 369.140411 837.0 369.187988 25.0 369.217285 51.0 531.189819 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327957 PEPMASS=723.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 574.1768 Da; putative annotation: N/A; putative formula: C28H30O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327957 SCANS=6418 50.9263 165.0 59.012798 297.0 66.719803 155.0 71.012901 313.0 71.309998 196.0 75.175499 149.0 75.997299 143.0 85.0289 167.0 89.023201 588.0 101.023499 339.0 101.790802 148.0 110.4347 153.0 113.0233 551.0 128.034103 430.0 131.033798 999.0 149.044296 518.0 173.946899 200.0 224.055496 189.0 306.212189 353.0 403.198486 165.0 432.402191 182.0 516.611877 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327958 PEPMASS=527.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.0252 Da; putative annotation: N/A; putative formula: C7H8N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Da:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327958 SCANS=6419 59.0131 121.0 67.510696 71.0 75.008003 91.0 77.373497 72.0 85.028999 170.0 86.330803 71.0 95.012901 98.0 113.0242 999.0 165.018997 120.0 174.956406 205.0 175.026505 87.0 257.06189 84.0 271.06131 843.0 283.439392 87.0 351.018402 354.0 404.426514 98.0 447.093811 162.0 471.401611 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327959 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 174.0894 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_N:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327959 SCANS=6420 57.033901 22.0 59.013199 114.0 71.013298 87.0 72.992599 31.0 73.028999 12.0 75.008301 50.0 79.956902 62.0 80.964798 16.0 85.029099 297.0 87.0084 24.0 89.024101 28.0 95.013603 113.0 96.9599 11.0 99.008598 90.0 101.0243 16.0 103.003601 56.0 106.980904 14.0 109.065903 17.0 111.081596 338.0 112.084999 14.0 113.024498 601.0 114.027901 18.0 115.003601 18.0 117.019501 34.0 124.007401 85.0 127.076599 34.0 129.019394 25.0 129.092194 130.0 131.035095 12.0 157.014404 12.0 173.082001 999.0 174.085297 50.0 175.024902 125.0 193.0354 76.0 207.033203 91.0 221.048599 22.0 269.139008 31.0 304.122192 13.0 332.118011 13.0 348.111511 61.0 349.111206 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327960 PEPMASS=967.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 792.2046 Da; putative annotation: N/A; putative formula: C41H40N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327960 SCANS=6421 54.4053 27.0 58.332298 24.0 59.013199 64.0 64.969498 30.0 71.013199 130.0 71.735802 30.0 75.008102 62.0 76.632004 25.0 78.142998 27.0 85.029099 337.0 95.013496 162.0 99.008598 55.0 101.328598 28.0 101.454697 33.0 102.815102 31.0 103.003502 67.0 113.024498 999.0 134.0979 40.0 141.001907 400.0 147.612503 27.0 175.024994 439.0 178.087494 115.0 193.035797 191.0 198.059692 154.0 213.968506 29.0 214.930099 31.0 242.049393 662.0 247.045303 40.0 300.091309 640.0 301.093903 35.0 314.069489 456.0 331.299896 32.0 418.118988 57.0 442.060394 43.0 476.122406 228.0 489.133301 388.0 835.965271 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327961 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 252.1358 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327961 SCANS=6422 59.012501 999.0 69.1446 106.0 69.834099 226.0 69.837898 202.0 70.909798 105.0 71.012497 868.0 85.028 155.0 89.022903 368.0 98.638702 120.0 101.023102 405.0 113.022697 223.0 119.0345 167.0 121.8573 101.0 122.8563 111.0 125.022598 360.0 152.082901 135.0 153.0905 360.0 161.0439 305.0 162.098602 101.0 169.012894 290.0 179.054993 215.0 190.316696 130.0 205.122406 315.0 223.132599 191.0 385.185303 830.0 431.155304 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327962 PEPMASS=447.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 298.2144 Da; putative annotation: N/A; putative formula: C17H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327962 SCANS=6423 59.012501 999.0 63.8018 61.0 69.502403 299.0 69.5065 153.0 71.012497 706.0 71.480003 58.0 72.991898 92.0 73.028198 171.0 85.028503 114.0 87.006897 64.0 89.023102 559.0 91.038902 64.0 96.7789 159.0 99.007202 125.0 101.023102 291.0 103.376503 71.0 113.023102 166.0 119.033401 154.0 131.033203 108.0 149.044006 258.0 188.459503 70.0 191.055099 111.0 285.039886 209.0 308.998108 72.0 315.181 258.0 327.216797 366.0 447.217407 514.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327963 PEPMASS=1363.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A3 (delta mass: 902.2664 Da; putative annotation: N/A; putative formula: C60H46N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327963 SCANS=6424 71.015602 10.0 93.034203 44.0 113.022003 11.0 125.023697 17.0 136.014801 36.0 137.023102 932.0 138.025803 25.0 143.030807 11.0 151.039505 31.0 179.0336 172.0 193.049606 10.0 205.049103 13.0 209.045898 46.0 221.0439 15.0 223.061295 55.0 237.076996 126.0 239.054901 210.0 240.058105 23.0 263.055206 65.0 281.066711 178.0 299.077698 16.0 443.11969 515.0 444.124115 71.0 681.204285 999.0 682.205322 259.0 683.21167 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327964 PEPMASS=355.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327964 SCANS=6425 55.0182 18.0 55.018398 27.0 55.0186 26.0 55.018799 16.0 58.028801 20.0 58.029099 51.0 58.029301 84.0 58.029499 103.0 58.029701 76.0 58.0299 42.0 59.013401 17.0 59.013599 18.0 61.987202 26.0 61.9874 82.0 61.987598 185.0 61.9879 298.0 61.988098 328.0 61.9883 223.0 61.988602 115.0 61.9888 30.0 71.013199 23.0 71.013397 38.0 71.013702 42.0 71.014 29.0 71.014297 15.0 83.0131 14.0 83.013496 25.0 83.013901 32.0 83.014198 25.0 83.014603 15.0 87.008698 19.0 87.009102 17.0 89.022301 22.0 89.022697 26.0 89.023003 78.0 89.023399 276.0 89.023804 599.0 89.0242 949.0 89.024597 999.0 89.025002 665.0 89.025398 337.0 89.025803 98.0 89.026199 30.0 89.026604 21.0 92.025597 15.0 140.0345 24.0 140.035294 35.0 140.036102 31.0 140.036896 19.0 142.050995 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327965 PEPMASS=827.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.1067 Da; putative annotation: N/A; putative formula: C25H28N8O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327965 SCANS=6426 58.0061 46.0 58.248901 23.0 59.013901 595.0 63.861099 24.0 66.543198 24.0 69.034698 31.0 71.014 999.0 72.993202 89.0 73.029503 36.0 75.009003 27.0 78.959198 27.0 83.014 40.0 85.029701 165.0 87.008797 65.0 89.024498 498.0 97.029602 40.0 101.024498 416.0 113.0243 222.0 119.035004 68.0 125.024597 43.0 131.035797 29.0 135.254303 26.0 143.035095 146.0 161.045807 282.0 179.037201 15.0 179.050705 818.0 213.0504 100.0 221.046295 78.0 304.829987 112.0 323.053497 53.0 341.062988 29.0 379.298492 27.0 383.065186 34.0 485.077698 51.0 647.1203 76.0 827.168579 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327966 PEPMASS=475.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 179.9105 Da; putative annotation: N/A; putative formula: C2N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327966 SCANS=6427 57.033798 34.0 59.013199 510.0 61.9879 10.0 68.994904 18.0 71.013 327.0 83.050003 999.0 85.028801 53.0 89.024101 416.0 93.034798 23.0 95.013397 30.0 101.0242 182.0 112.985802 35.0 113.024399 118.0 119.034698 102.0 125.024002 370.0 125.061302 11.0 143.035004 11.0 161.024597 85.0 169.014099 293.0 177.056305 19.0 179.056305 37.0 189.091507 847.0 193.050003 19.0 259.063293 21.0 269.0448 11.0 287.058502 42.0 295.136292 432.0 323.032288 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327967 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 196.0582 Da; putative annotation: N/A; putative formula: C6H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327967 SCANS=6428 59.013 85.0 63.963402 46.0 71.013199 50.0 73.390602 46.0 73.874397 41.0 77.412804 44.0 79.393997 43.0 83.049599 341.0 83.884499 40.0 84.782898 42.0 85.229103 39.0 87.536697 41.0 87.749702 46.0 89.024002 119.0 91.751503 45.0 93.034302 75.0 97.2006 41.0 109.029503 52.0 109.622597 43.0 109.680901 40.0 120.900299 43.0 121.029404 282.0 125.0243 53.0 128.163895 42.0 135.045303 59.0 135.779999 46.0 137.024399 426.0 138.338699 44.0 140.851105 54.0 147.714905 38.0 153.479004 41.0 161.060699 253.0 169.014206 143.0 174.466995 46.0 175.002808 51.0 189.091904 397.0 190.095505 69.0 194.135406 55.0 205.086594 343.0 223.975998 50.0 280.869385 43.0 291.90451 44.0 311.128815 999.0 312.132996 230.0 336.568787 54.0 392.250885 44.0 429.035004 46.0 463.198914 82.0 485.248993 63.0 494.168091 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327968 PEPMASS=245.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_58NEG:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327968 SCANS=6429 79.958 19.0 96.960899 28.0 154.977905 15.0 156.059601 26.0 169.067703 24.0 184.054901 71.0 185.062698 999.0 185.120102 31.0 186.070496 58.0 199.078506 195.0 201.094193 874.0 245.070694 12.0 245.084702 37.0 245.142197 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327969 PEPMASS=1187.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vicenin-2 (delta mass: 594.1565 Da; putative annotation: N/A; putative formula: C24H30N6O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327969 SCANS=6430 117.033401 14.0 161.023407 10.0 191.033997 20.0 221.044693 14.0 233.044907 14.0 282.053101 18.0 283.060211 20.0 295.060394 20.0 296.067688 15.0 297.076385 191.0 298.080597 12.0 307.061096 19.0 309.075989 15.0 311.055786 48.0 323.055908 50.0 324.06369 12.0 325.071411 167.0 328.058289 47.0 335.055908 24.0 337.071594 41.0 351.051086 13.0 353.066315 999.0 354.069611 56.0 355.082306 22.0 356.053101 28.0 365.066101 99.0 367.082306 13.0 383.076996 578.0 384.080414 37.0 395.076813 71.0 397.093994 12.0 413.087799 66.0 425.088287 25.0 437.087402 14.0 455.098694 34.0 473.10849 360.0 474.112396 28.0 485.109192 16.0 503.118988 112.0 575.139221 23.0 593.150696 713.0 594.153809 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327970 PEPMASS=661.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vicenin-2 (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327970 SCANS=6431 52.568699 13.0 65.907402 20.0 89.022903 13.0 91.797897 17.0 102.287201 12.0 117.033401 36.0 135.0439 22.0 161.023407 22.0 191.033905 25.0 233.044907 16.0 282.052307 16.0 283.061188 21.0 295.060699 20.0 297.076691 215.0 298.079987 15.0 307.060913 19.0 309.077301 14.0 311.056488 49.0 323.056396 55.0 324.061798 12.0 325.071106 160.0 328.058105 52.0 335.056793 29.0 337.072205 37.0 341.064514 13.0 351.05069 18.0 353.066406 999.0 354.070496 61.0 355.083405 25.0 356.053192 23.0 365.067505 90.0 367.07959 12.0 375.037598 19.0 383.077209 536.0 384.0802 32.0 393.047791 20.0 395.075592 54.0 397.092194 12.0 413.086609 56.0 425.088806 13.0 455.095612 21.0 473.108002 288.0 474.114105 20.0 495.078796 17.0 503.117615 75.0 575.138916 14.0 588.712524 13.0 593.151123 365.0 594.153503 38.0 615.113586 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327971 PEPMASS=798.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 619.5446 Da; putative annotation: N/A; putative formula: C41H69N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327971 SCANS=6432 59.0126 345.0 71.012604 229.0 87.0075 24.0 89.023201 557.0 95.012703 11.0 101.0233 331.0 113.0233 164.0 119.033997 228.0 131.033997 46.0 143.034103 89.0 149.0448 36.0 161.0448 81.0 179.055405 237.0 281.247192 208.0 309.278595 398.0 337.309692 176.0 355.320709 46.0 380.351898 18.0 506.323486 17.0 618.58197 421.0 636.593384 56.0 798.644897 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327972 PEPMASS=797.671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 618.6151 Da; putative annotation: N/A; putative formula: C35H74N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327972 SCANS=6433 59.012501 436.0 60.0158 15.0 71.012497 285.0 72.016197 14.0 87.0075 53.0 89.023102 655.0 90.026604 42.0 95.012398 13.0 101.0233 396.0 102.026497 32.0 113.023399 212.0 114.026703 19.0 119.034103 288.0 120.037697 14.0 125.024101 10.0 131.034195 60.0 143.034393 115.0 144.037994 10.0 149.0448 37.0 161.0448 143.0 162.048004 17.0 179.055298 241.0 180.059097 39.0 353.339905 18.0 354.345306 11.0 634.618896 16.0 635.617981 183.0 724.10968 16.0 797.668579 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327973 PEPMASS=262.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 17.9534 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_QC10_5:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327973 SCANS=6434 129.120102 14.0 130.0896 236.0 131.082596 204.0 174.077896 13.0 194.135498 38.0 216.117798 30.0 217.095306 47.0 218.074997 307.0 219.052597 64.0 232.120605 15.0 243.096497 165.0 244.092102 999.0 245.015701 23.0 262.16449 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327974 PEPMASS=469.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 128.059 Da; putative annotation: N/A; putative formula: C5H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D119_NEG:scan:3787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327974 SCANS=6435 71.013298 87.0 75.926697 16.0 89.023804 181.0 100.003403 22.0 101.023804 128.0 113.023598 92.0 115.731102 18.0 119.034302 87.0 119.0382 21.0 127.000504 190.0 127.014 19.0 127.045799 28.0 127.050499 432.0 131.034103 26.0 141.016098 283.0 143.033997 32.0 161.044601 32.0 178.309998 17.0 179.055298 119.0 179.063293 22.0 188.295395 17.0 240.958603 16.0 252.682205 17.0 267.074097 22.0 305.020508 30.0 321.889313 19.0 341.107086 999.0 377.046295 17.0 394.481415 23.0 409.094299 41.0 440.12561 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327975 PEPMASS=379.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A3_Hilic_neg:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327975 SCANS=6436 96.959503 15.0 114.055199 11.0 127.114197 11.0 155.109497 74.0 157.087997 88.0 169.125107 22.0 171.103897 119.0 185.1203 14.0 237.099701 12.0 249.221497 17.0 251.240402 22.0 261.225189 35.0 279.234497 799.0 295.229004 71.0 297.246704 999.0 299.202301 10.0 299.262695 21.0 317.205688 62.0 319.216614 12.0 331.18869 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327976 PEPMASS=605.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.3092 Da; putative annotation: N/A; putative formula: C28H46O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_6:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327976 SCANS=6437 57.0336 18.0 59.012798 65.0 68.994698 29.0 71.012802 94.0 72.992203 27.0 75.007599 68.0 85.028503 309.0 87.007698 35.0 89.0233 25.0 95.012901 97.0 99.007698 96.0 103.002602 76.0 107.322601 14.0 107.329102 10.0 112.984497 69.0 113.0009 13.0 113.023399 962.0 114.026802 30.0 115.002602 21.0 117.017899 42.0 129.018494 34.0 130.085999 32.0 139.002396 10.0 157.013107 26.0 175.023895 443.0 180.032501 10.0 186.124207 45.0 193.033493 12.0 242.118607 10.0 319.13031 37.0 411.289612 86.0 428.325714 19.0 429.300293 999.0 429.359497 16.0 430.243805 11.0 430.303711 144.0 545.329285 13.0 560.343201 22.0 561.346619 14.0 604.375427 51.0 605.334717 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327977 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYGLUTARIC ACID (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327977 SCANS=6438 70.838799 12.0 76.718498 14.0 78.098198 14.0 85.022797 16.0 85.027702 381.0 85.032501 27.0 87.007202 73.0 92.816399 13.0 101.022697 243.0 101.740402 13.0 103.038399 158.0 111.007103 160.0 129.017807 999.0 147.028702 75.0 191.019608 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327978 PEPMASS=1109.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 782.2648 Da; putative annotation: N/A; putative formula: C37H42N4O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:10812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327978 SCANS=6439 57.527802 37.0 59.0131 54.0 60.672199 38.0 61.3937 40.0 61.5709 41.0 62.5158 39.0 64.564697 36.0 64.743896 40.0 66.991302 39.0 67.905899 39.0 72.220802 49.0 78.768799 49.0 82.677498 43.0 83.049896 286.0 83.231598 41.0 86.186699 42.0 90.503403 37.0 91.913498 159.0 94.476196 44.0 94.978798 41.0 98.7211 41.0 101.0606 87.0 106.337601 44.0 109.029404 79.0 121.029404 351.0 122.068604 47.0 135.295807 54.0 135.666397 45.0 144.800995 44.0 147.045197 130.0 175.017502 49.0 179.071396 76.0 191.199997 42.0 197.970901 61.0 205.086899 999.0 206.0905 103.0 223.169006 49.0 235.250595 43.0 251.856003 46.0 300.027496 693.0 301.03479 230.0 327.123596 868.0 327.692688 46.0 328.126587 143.0 396.07959 48.0 547.144409 75.0 561.234009 244.0 562.237915 69.0 933.181824 63.0 1018.485291 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327979 PEPMASS=350.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 38.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:10762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327979 SCANS=6440 51.150002 17.0 53.5397 22.0 55.831799 18.0 55.9081 20.0 62.544899 19.0 64.566002 20.0 65.722099 19.0 69.786102 24.0 76.626297 23.0 83.049797 843.0 83.052299 35.0 84.0532 107.0 84.687103 22.0 91.9133 54.0 93.034302 109.0 94.074203 21.0 97.628502 26.0 109.029404 91.0 116.247803 23.0 121.029404 615.0 121.033699 42.0 122.0327 120.0 140.015503 22.0 160.076508 29.0 173.991898 23.0 189.091797 189.0 190.095001 41.0 196.528198 25.0 202.776993 21.0 205.086899 797.0 206.090195 232.0 207.093201 34.0 311.128815 999.0 311.14679 37.0 312.132202 566.0 313.134705 197.0 319.061188 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327980 PEPMASS=499.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 290.1535 Da; putative annotation: N/A; putative formula: C18H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327980 SCANS=6441 71.012604 40.0 72.991699 13.0 83.012604 16.0 84.007896 36.0 84.020401 21.0 85.028297 660.0 86.0317 33.0 87.007599 10.0 89.0233 27.0 99.9245 18.0 101.0233 40.0 103.002502 19.0 103.038902 19.0 103.919296 10.0 111.007698 32.0 113.0233 23.0 115.919601 10.0 127.000397 21.0 129.018295 97.0 133.013199 55.0 145.086502 12.0 147.029007 91.0 161.044693 18.0 175.039001 14.0 187.076096 16.0 191.019104 329.0 192.022598 27.0 193.0495 20.0 205.034302 15.0 209.029907 999.0 210.033295 71.0 211.034897 15.0 231.102493 32.0 243.968201 28.0 253.050903 51.0 263.128693 15.0 269.045898 71.0 270.048187 12.0 307.119385 11.0 307.175995 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327981 PEPMASS=684.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 509.4824 Da; putative annotation: N/A; putative formula: C33H59N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327981 SCANS=6442 51.368698 20.0 55.422001 17.0 57.033501 108.0 59.012798 249.0 64.723297 20.0 68.997398 22.0 69.033501 171.0 70.393799 20.0 70.412498 18.0 71.012802 467.0 72.992104 190.0 73.028603 29.0 73.441902 22.0 73.484398 23.0 75.007698 231.0 83.012802 27.0 85.028503 615.0 86.031998 17.0 87.007797 500.0 89.023399 60.0 95.012802 125.0 99.007797 773.0 103.002701 45.0 103.07 18.0 111.007797 35.0 113.023499 999.0 114.026604 31.0 115.002998 32.0 125.3284 22.0 129.018494 27.0 131.034195 75.0 132.387802 20.0 139.003098 71.0 157.013596 230.0 175.024399 110.0 177.286499 21.0 197.190796 62.0 206.378693 19.0 213.087906 31.0 213.0979 23.0 225.186798 36.0 243.196899 25.0 252.233902 36.0 300.29071 18.0 303.504211 24.0 311.729187 20.0 345.377411 18.0 526.48407 76.0 527.487915 26.0 684.507385 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327982 PEPMASS=409.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epicatechin (delta mass: 119.9584 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096882_n:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327982 SCANS=6443 60.447399 38.0 70.597702 42.0 75.9356 40.0 76.213997 40.0 83.373497 43.0 89.909401 42.0 102.6222 38.0 109.028198 138.0 125.023201 119.0 137.023102 202.0 151.038696 136.0 165.018402 60.0 179.033997 93.0 188.047104 59.0 203.071198 119.0 205.050095 120.0 245.081406 267.0 289.071686 999.0 289.103302 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327983 PEPMASS=539.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 366.1139 Da; putative annotation: N/A; putative formula: C18H22O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327983 SCANS=6444 73.0289 13.0 78.698898 10.0 83.049301 12.0 93.0336 110.0 99.007599 17.0 110.739502 10.0 111.044098 82.0 137.023193 42.0 143.034302 14.0 155.033997 48.0 157.211304 10.0 173.027603 17.0 173.044205 707.0 173.059204 11.0 173.062302 18.0 173.535599 174.0 173.554001 44.0 174.047195 26.0 241.031601 999.0 242.035507 32.0 256.232788 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327984 PEPMASS=516.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 341.0306 Da; putative annotation: N/A; putative formula: C14H16NO3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_113NEG:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327984 SCANS=6445 53.467602 19.0 54.1819 23.0 56.869499 23.0 67.0037 22.0 69.687798 23.0 71.014 80.0 72.993401 61.0 85.030098 442.0 89.024902 35.0 91.917603 21.0 95.014603 190.0 95.886703 23.0 97.012497 380.0 99.009102 49.0 101.025002 30.0 103.004204 37.0 109.012398 39.0 110.938301 23.0 113.025299 999.0 114.028397 25.0 115.004501 32.0 129.020004 29.0 131.035797 32.0 133.015503 33.0 146.0867 23.0 147.372604 23.0 152.3172 21.0 154.873505 19.0 175.026398 260.0 184.069397 23.0 193.037003 405.0 294.03891 45.0 296.035614 739.0 340.025909 63.0 516.058716 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327985 PEPMASS=345.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 194.0563 Da; putative annotation: N/A; putative formula: C6H16N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327985 SCANS=6446 55.017799 15.0 59.012901 231.0 63.4165 11.0 64.003899 13.0 65.682503 13.0 71.013 188.0 73.028801 45.0 79.707001 11.0 82.423698 14.0 89.023804 126.0 94.980499 15.0 101.024101 64.0 118.979897 16.0 133.050903 14.0 136.203903 15.0 141.016693 26.0 151.048294 33.0 151.051193 15.0 151.060898 999.0 151.073395 21.0 173.042496 97.0 175.006805 54.0 193.0168 91.0 193.048798 160.0 281.307495 16.0 312.625702 16.0 325.111908 260.0 327.074585 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327986 PEPMASS=520.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 345.1652 Da; putative annotation: N/A; putative formula: C13H23N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327986 SCANS=6447 59.024601 117.0 71.012299 137.0 71.012901 240.0 71.013397 324.0 71.014 264.0 71.014603 156.0 72.991997 162.0 72.992599 237.0 72.993202 215.0 72.993797 132.0 85.027603 199.0 85.028397 384.0 85.029099 566.0 85.0299 519.0 85.030602 321.0 85.031403 139.0 95.013802 129.0 113.021599 329.0 113.022797 658.0 113.023903 999.0 113.025002 962.0 113.026199 609.0 113.027298 282.0 175.023895 140.0 175.026093 129.0 184.112198 141.0 184.114502 133.0 193.035904 104.0 196.112106 122.0 196.1147 122.0 211.099304 154.0 211.102203 149.0 212.138397 324.0 212.141296 575.0 212.144196 777.0 212.147202 635.0 212.150101 378.0 212.153 140.0 214.121201 111.0 214.124207 132.0 240.132401 309.0 240.135895 528.0 240.139496 677.0 240.143005 521.0 240.1465 304.0 344.148407 159.0 344.15451 293.0 344.160614 414.0 344.166595 360.0 344.172699 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327987 PEPMASS=453.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 262.0069 Da; putative annotation: N/A; putative formula: C9H11O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D8_NEG:scan:4761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327987 SCANS=6448 50.9175 13.0 57.4062 14.0 61.520302 12.0 68.745697 13.0 74.084 12.0 80.001404 13.0 85.0289 84.0 85.742203 12.0 87.008202 107.0 89.768799 12.0 90.790497 14.0 91.375397 11.0 111.008003 737.0 129.018295 32.0 173.007996 33.0 189.984802 18.0 191.018707 999.0 202.349197 13.0 216.994797 30.0 220.975098 14.0 229.996902 22.0 232.830093 13.0 261.968414 19.0 349.001007 86.0 388.631592 15.0 393.999603 14.0 422.815887 15.0 453.010712 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327988 PEPMASS=729.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 356.1549 Da; putative annotation: N/A; putative formula: C12H28N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327988 SCANS=6449 109.032204 198.0 135.047104 152.0 154.028198 106.0 157.992996 116.0 229.046906 100.0 242.066696 112.0 253.081802 66.0 312.141693 40.0 313.149597 329.0 337.25061 27.0 365.207794 104.0 373.167389 999.0 381.206512 162.0 499.252899 118.0 619.319519 67.0 669.297424 44.0 729.320801 299.0 729.375671 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327989 PEPMASS=759.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Di-p-coumaroylputrescine (delta mass: 380.1729 Da; putative annotation: N/A; putative formula: C14H28N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3301:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327989 SCANS=6450 118.982597 10.0 119.050201 740.0 120.055801 10.0 145.0289 75.0 176.073502 11.0 186.1017 11.0 215.119293 10.0 216.102295 39.0 233.130905 12.0 259.109406 999.0 260.111603 17.0 379.16629 827.0 380.161102 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327990 PEPMASS=819.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cratoxyarborenone E (delta mass: 410.1713 Da; putative annotation: N/A; putative formula: C18H35O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_RC6_01_2983:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327990 SCANS=6451 311.092194 17.0 339.088806 108.0 351.088409 213.0 377.140411 68.0 379.118591 13.0 393.135895 15.0 394.144012 98.0 409.167114 999.0 410.170288 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327991 PEPMASS=755.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 564.1234 Da; putative annotation: N/A; putative formula: C27H25N4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327991 SCANS=6452 53.081501 64.0 53.918999 56.0 57.033401 91.0 63.937698 56.0 64.609802 53.0 64.901497 71.0 70.3666 58.0 85.028397 981.0 106.4944 53.0 129.018097 162.0 143.107803 83.0 147.028793 201.0 154.505402 65.0 188.0495 62.0 191.0112 68.0 191.019104 817.0 204.018204 66.0 209.029495 999.0 223.727798 68.0 225.577499 60.0 229.141998 68.0 385.078491 306.0 398.372894 60.0 437.636292 73.0 617.924072 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327992 PEPMASS=505.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 314.0088 Da; putative annotation: N/A; putative formula: C17H6N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327992 SCANS=6453 50.7076 92.0 57.0336 104.0 62.221001 82.0 74.483101 88.0 77.701599 81.0 85.028503 999.0 96.959 467.0 124.6651 93.0 129.018402 114.0 135.377304 90.0 147.029205 117.0 173.008606 105.0 191.019104 843.0 209.029907 554.0 213.864899 92.0 216.069107 212.0 216.082199 100.0 216.106598 86.0 218.712601 105.0 242.123703 102.0 272.602814 86.0 303.509186 171.0 310.967285 147.0 345.475311 97.0 366.303497 82.0 385.077087 124.0 398.205292 83.0 416.870605 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327993 PEPMASS=361.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 186.035 Da; putative annotation: N/A; putative formula: C8H10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327993 SCANS=6454 59.013599 108.0 71.013702 93.0 72.992996 58.0 75.008499 79.0 79.952599 23.0 79.957298 554.0 79.961601 18.0 80.964996 124.0 80.968903 19.0 85.029404 278.0 87.008499 32.0 89.0242 56.0 95.013702 96.0 98.037903 23.0 99.008598 97.0 103.003502 72.0 110.68 20.0 113.016296 38.0 113.024399 999.0 113.0326 25.0 115.003403 36.0 117.019302 48.0 129.019608 32.0 133.014008 35.0 152.954102 19.0 157.014404 28.0 175.024597 263.0 185.071396 41.0 185.118301 861.0 187.007202 104.0 193.035599 149.0 205.087402 66.0 217.933594 25.0 222.089706 70.0 237.113297 226.0 281.101715 27.0 361.059814 597.0 361.149994 343.0 361.183685 28.0 361.223389 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327994 PEPMASS=341.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0085 Da; putative annotation: N/A; putative formula: C8H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327994 SCANS=6455 57.034302 12.0 59.013599 85.0 71.013802 105.0 72.992897 30.0 75.008598 69.0 85.029404 267.0 87.0084 26.0 89.0243 27.0 95.013702 107.0 96.959801 21.0 99.008698 76.0 101.024696 14.0 103.003601 99.0 113.024399 999.0 113.032501 22.0 115.003601 24.0 117.018799 43.0 119.050003 82.0 121.065804 59.0 129.019104 52.0 157.014603 28.0 165.041199 19.0 165.055603 823.0 175.024597 245.0 183.995804 10.0 193.0354 119.0 199.076096 50.0 222.855606 11.0 228.042801 10.0 243.065903 115.0 253.108505 23.0 261.076599 514.0 297.098389 27.0 341.03421 402.0 341.087402 122.0 341.124908 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327995 PEPMASS=720.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 522.295 Da; putative annotation: N/A; putative formula: C28H46N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327995 SCANS=6456 80.048897 10.0 81.032799 68.0 82.028099 310.0 83.048698 13.0 84.0438 37.0 85.027702 48.0 92.048798 53.0 94.028198 104.0 95.0121 13.0 97.064102 19.0 98.022903 11.0 107.036003 40.0 108.0438 781.0 109.027702 22.0 110.023102 35.0 110.059502 41.0 111.043701 18.0 112.038803 243.0 124.038902 90.0 126.054497 49.0 131.081299 10.0 134.023499 11.0 136.038895 999.0 154.049698 13.0 198.039795 205.0 278.137512 21.0 478.278687 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327996 PEPMASS=531.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 333.226 Da; putative annotation: N/A; putative formula: C15H31N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327996 SCANS=6457 81.033203 57.0 82.028397 335.0 84.043999 35.0 85.028099 43.0 92.049202 54.0 94.028397 99.0 95.012398 11.0 98.0597 14.0 107.036301 37.0 108.044098 833.0 109.028099 19.0 110.0233 28.0 110.059799 54.0 111.043701 17.0 112.039001 259.0 124.039101 75.0 126.054802 54.0 134.023605 11.0 136.039093 999.0 166.061203 11.0 198.039993 266.0 332.125214 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327997 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0492 Da; putative annotation: N/A; putative formula: C13H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:3823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327997 SCANS=6458 114.172798 11.0 134.036499 29.0 148.752701 11.0 149.059601 33.0 157.501907 11.0 173.541397 167.0 178.026505 49.0 193.049896 999.0 194.052795 51.0 260.778595 13.0 261.037903 72.0 289.691711 12.0 355.10379 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327998 PEPMASS=271.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 41.9906 Da; putative annotation: N/A; putative formula: C5H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327998 SCANS=6459 59.012402 11.0 74.023102 12.0 78.957497 124.0 79.955704 18.0 96.968002 278.0 116.0336 45.0 116.069901 155.0 119.033401 13.0 124.0056 999.0 132.010696 125.0 132.027695 28.0 133.012695 15.0 138.9785 34.0 142.996506 20.0 149.985107 16.0 172.039307 22.0 173.006699 12.0 192.988907 19.0 210.999496 388.0 271.001312 56.0 271.071014 28.0 271.103607 10.0 271.138885 12.0 271.2258 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017327999 PEPMASS=336.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 143.0375 Da; putative annotation: N/A; putative formula: C2H5N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017327999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017327999 SCANS=6460 59.013699 231.0 71.013901 116.0 72.993202 189.0 73.029503 59.0 79.957603 11.0 85.029602 126.0 89.024498 132.0 95.013802 45.0 98.956497 10.0 99.008698 25.0 101.024597 82.0 102.9487 33.0 103.0037 70.0 107.050301 40.0 112.985603 30.0 113.024498 359.0 114.028297 17.0 129.019501 36.0 131.035294 102.0 133.014404 22.0 142.946594 11.0 146.939194 51.0 154.946304 20.0 157.014008 31.0 160.040497 45.0 163.024902 19.0 170.941299 37.0 175.025299 65.0 181.897705 22.0 187.007599 225.0 188.010696 21.0 189.001602 35.0 193.035706 999.0 194.039093 65.0 198.936707 68.0 200.881393 31.0 201.038498 32.0 243.880295 148.0 261.890991 197.0 262.890686 20.0 279.901489 20.0 289.885315 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328000 PEPMASS=475.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 300.2098 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328000 SCANS=6461 52.813099 21.0 52.815399 48.0 55.017601 56.0 55.483898 18.0 57.033199 156.0 59.012402 178.0 60.516499 22.0 65.950897 21.0 71.012398 167.0 72.991501 106.0 75.007301 662.0 83.0121 46.0 85.028 715.0 85.9683 22.0 87.007202 71.0 89.022697 35.0 95.012299 94.0 99.007301 99.0 100.210899 25.0 105.455704 23.0 113.023003 402.0 117.017899 23.0 128.811996 23.0 157.012695 22.0 200.089798 21.0 217.891205 22.0 262.944305 27.0 299.201691 702.0 331.856293 27.0 457.315704 30.0 475.233612 40.0 475.327393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328001 PEPMASS=940.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 728.0532 Da; putative annotation: N/A; putative formula: C34H24N4O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328001 SCANS=6462 65.540199 36.0 79.955704 138.0 80.963699 114.0 91.7901 68.0 91.795197 105.0 132.044296 50.0 175.479401 62.0 182.342896 47.0 212.001495 999.0 277.333099 42.0 317.514587 46.0 340.369202 47.0 446.993408 140.0 556.561829 53.0 766.57373 82.0 766.694214 81.0 800.771118 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328002 PEPMASS=487.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 312.1729 Da; putative annotation: N/A; putative formula: C13H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:7482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328002 SCANS=6463 53.841801 18.0 57.033199 45.0 59.012402 195.0 64.477303 19.0 65.172401 18.0 71.012398 110.0 72.9916 40.0 73.027901 26.0 75.007301 90.0 81.924004 21.0 85.028 421.0 87.007301 28.0 89.023102 39.0 95.012604 105.0 99.007401 119.0 103.001404 24.0 113.023102 411.0 114.033302 21.0 115.002098 37.0 117.018204 44.0 129.017807 30.0 166.944199 23.0 173.390198 19.0 175.024307 47.0 264.015808 21.0 281.154907 177.0 311.127991 29.0 311.165405 999.0 311.220215 36.0 340.752289 22.0 487.196411 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328003 PEPMASS=505.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 330.2413 Da; putative annotation: N/A; putative formula: C19H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328003 SCANS=6464 55.714001 126.0 56.532101 112.0 57.033199 171.0 59.012501 405.0 62.255299 119.0 71.012497 497.0 72.9916 175.0 73.727997 157.0 75.007301 383.0 85.028099 999.0 87.007301 173.0 89.023003 177.0 94.746002 139.0 95.012604 242.0 99.007401 266.0 103.0028 191.0 113.023003 772.0 133.916504 140.0 138.453003 143.0 175.023605 274.0 211.133408 634.0 229.144104 249.0 329.175598 408.0 329.231995 415.0 505.26651 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328004 PEPMASS=823.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 630.3038 Da; putative annotation: N/A; putative formula: C32H34N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN12b:scan:8614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328004 SCANS=6465 59.012199 153.0 71.012199 211.0 72.991402 703.0 73.028 51.0 73.482498 19.0 75.007202 44.0 79.7388 16.0 85.027802 326.0 87.007103 56.0 89.022697 192.0 92.188698 66.0 92.195 35.0 95.012199 83.0 96.958397 20.0 98.786598 16.0 99.007401 50.0 101.022499 130.0 103.001999 205.0 105.017799 287.0 105.3946 17.0 113.014702 27.0 113.022903 999.0 113.030899 30.0 114.451797 18.0 115.038696 20.0 118.748497 17.0 129.017899 70.0 131.0336 135.0 133.012695 56.0 134.035995 19.0 134.653503 17.0 157.012604 44.0 161.007706 338.0 163.023407 34.0 175.023499 218.0 175.038193 31.0 177.039001 25.0 193.034302 908.0 205.034897 40.0 209.030106 38.0 249.023499 59.0 423.289886 47.0 455.314606 24.0 485.325287 296.0 546.57959 19.0 661.322998 489.0 709.285828 22.0 717.310608 58.0 805.335693 34.0 823.343323 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328005 PEPMASS=323.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 54.0109 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328005 SCANS=6466 55.003502 41.0 57.033001 62.0 59.012402 364.0 71.012199 247.0 71.836403 47.0 72.9916 63.0 75.007301 130.0 79.955597 56.0 85.028 465.0 85.592499 45.0 87.007301 83.0 89.023003 115.0 95.012497 109.0 99.007401 241.0 113.023003 199.0 117.017899 117.0 117.198997 53.0 147.0439 999.0 228.077393 287.0 243.064697 67.0 243.113297 138.0 323.074188 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328006 PEPMASS=495.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 302.1907 Da; putative annotation: N/A; putative formula: C18H27N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328006 SCANS=6467 54.849201 72.0 55.1353 126.0 59.0135 607.0 60.016899 81.0 61.9879 88.0 71.013397 321.0 72.992699 644.0 73.029099 174.0 75.008301 390.0 80.650002 93.0 83.038498 72.0 85.029099 347.0 87.008598 160.0 89.023903 328.0 96.9599 136.0 101.023804 248.0 103.003098 407.0 113.024002 999.0 114.027298 250.0 117.018402 164.0 131.034393 222.0 133.014206 128.0 175.024307 249.0 178.274994 104.0 178.289902 171.0 193.034805 975.0 194.037903 342.0 224.061493 355.0 241.134598 106.0 242.820099 77.0 243.151596 97.0 244.154495 83.0 319.191315 136.0 320.192596 309.0 345.784302 86.0 351.163208 195.0 395.036713 76.0 478.211212 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328007 PEPMASS=643.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 316.1506 Da; putative annotation: N/A; putative formula: C12H24N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:10754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328007 SCANS=6468 53.064899 93.0 54.484001 91.0 78.958702 171.0 83.049896 232.0 83.662003 105.0 85.399803 105.0 88.051804 114.0 91.479698 108.0 95.107803 98.0 96.191902 107.0 98.9189 127.0 101.636902 102.0 112.985703 197.0 113.513397 108.0 118.3853 101.0 119.775497 102.0 121.029602 122.0 125.024498 130.0 129.913803 114.0 152.995895 127.0 160.976105 104.0 169.376999 101.0 181.014404 112.0 205.086807 599.0 206.090805 216.0 241.012207 145.0 247.199295 107.0 300.998901 119.0 311.129303 150.0 311.812897 119.0 312.443604 115.0 313.672913 133.0 316.400085 109.0 327.123688 999.0 328.126892 183.0 340.878296 152.0 422.310913 125.0 554.171814 128.0 643.275024 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328008 PEPMASS=639.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 312.0116 Da; putative annotation: N/A; putative formula: C12H8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328008 SCANS=6469 53.9132 150.0 61.545399 118.0 67.275497 142.0 75.791901 140.0 83.049896 189.0 93.352501 152.0 101.0495 141.0 103.996002 137.0 120.229599 146.0 121.029602 250.0 127.558502 136.0 130.497101 149.0 153.621201 146.0 166.977295 154.0 171.600693 145.0 183.142303 147.0 205.086899 477.0 246.949799 177.0 294.68689 173.0 300.027802 637.0 301.035309 373.0 327.124115 999.0 403.30719 177.0 465.891815 188.0 550.748779 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328009 PEPMASS=635.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 308.0878 Da; putative annotation: N/A; putative formula: C12H16N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328009 SCANS=6470 50.313 114.0 51.427898 97.0 59.013 166.0 59.466099 98.0 63.313099 100.0 65.634903 100.0 83.049698 229.0 83.538696 104.0 85.439201 103.0 95.813202 105.0 103.1325 108.0 112.985802 211.0 114.0774 125.0 119.050102 102.0 121.029503 211.0 124.470497 99.0 135.044907 266.0 145.0867 136.0 148.037094 154.0 160.385605 133.0 161.024399 186.0 163.039902 131.0 169.014297 166.0 170.429901 117.0 185.529297 120.0 203.071106 590.0 205.087097 480.0 300.027191 217.0 309.113098 735.0 327.124786 999.0 328.126801 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328010 PEPMASS=921.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 407.2569 Da; putative annotation: N/A; putative formula: C25H33N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8506:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328010 SCANS=6471 84.050003 11.0 134.025299 13.0 136.989197 12.0 152.033401 11.0 158.058807 10.0 164.029099 17.0 176.036606 21.0 177.041901 15.0 189.039902 27.0 190.045105 21.0 216.0616 15.0 217.073303 26.0 218.939194 15.0 219.086197 13.0 223.059998 19.0 230.0867 11.0 245.068695 20.0 249.065506 18.0 255.981796 13.0 264.047089 10.0 295.071991 18.0 353.029205 12.0 384.218506 111.0 408.242188 20.0 410.234009 39.0 415.009491 11.0 419.104797 14.0 426.261597 50.0 452.245911 207.0 453.248596 16.0 469.248413 16.0 470.253998 395.0 471.248413 22.0 496.224609 13.0 514.244873 999.0 515.246216 183.0 516.243713 11.0 522.48468 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328011 PEPMASS=361.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 180.079 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328011 SCANS=6472 59.012798 169.0 73.028297 13.0 98.807899 11.0 107.0634 13.0 109.028702 84.0 109.064903 47.0 119.0494 47.0 121.028297 61.0 122.036201 15.0 135.044205 50.0 137.059998 504.0 149.060196 18.0 150.031204 25.0 151.039093 34.0 162.838699 19.0 165.055405 27.0 176.046402 13.0 181.050095 999.0 182.021301 22.0 195.065598 31.0 201.478394 13.0 205.123306 13.0 220.334 30.0 220.358597 31.0 235.948395 13.0 286.083801 14.0 301.108398 61.0 303.161804 19.0 314.044708 20.0 315.125 15.0 329.066895 28.0 361.123901 34.0 361.166992 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328012 PEPMASS=435.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.0474 Da; putative annotation: N/A; putative formula: C17H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328012 SCANS=6473 59.012299 85.0 59.012699 83.0 75.007004 98.0 75.007599 106.0 75.008202 71.0 85.026398 92.0 85.0271 183.0 85.027901 276.0 85.028603 263.0 85.029297 166.0 85.030098 76.0 95.012199 90.0 95.0131 85.0 96.958298 67.0 96.959198 67.0 99.006104 85.0 99.007004 133.0 99.007896 135.0 99.008904 87.0 103.001801 92.0 103.0028 94.0 113.019402 108.0 113.020599 364.0 113.021698 689.0 113.022797 999.0 113.024002 897.0 113.025101 554.0 113.026299 237.0 113.027397 67.0 117.017799 87.0 117.018997 75.0 129.017899 69.0 175.019897 125.0 175.022095 208.0 175.0242 250.0 175.026398 182.0 175.028595 102.0 195.114105 69.0 237.124405 66.0 259.098114 78.0 259.10199 177.0 259.105988 284.0 259.109894 310.0 259.113892 211.0 259.117889 109.0 435.121307 69.0 435.129913 128.0 435.138489 182.0 435.147095 158.0 435.155701 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328013 PEPMASS=359.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328013 SCANS=6474 125.098 29.0 127.113197 55.0 165.090897 28.0 171.101501 63.0 199.0961 27.0 201.111893 486.0 254.986694 81.0 274.992615 10.0 277.218292 45.0 278.988586 11.0 295.228485 39.0 313.238892 999.0 359.279785 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328014 PEPMASS=725.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 372.1941 Da; putative annotation: N/A; putative formula: C15H28N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC52:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328014 SCANS=6475 58.342701 11.0 59.012299 46.0 61.803902 13.0 63.813 12.0 71.012199 32.0 75.007202 15.0 85.027901 101.0 87.007004 18.0 91.903603 31.0 91.908501 19.0 95.012497 22.0 99.007103 57.0 101.6119 14.0 102.712402 12.0 103.002602 25.0 113.023102 286.0 117.017998 24.0 117.671997 17.0 129.018707 15.0 175.024399 83.0 177.127594 429.0 204.297394 17.0 204.315796 15.0 217.983994 13.0 230.7388 17.0 353.161194 999.0 354.164886 80.0 370.179291 25.0 534.008423 14.0 560.943298 17.0 687.60199 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328015 PEPMASS=727.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 374.2098 Da; putative annotation: N/A; putative formula: C15H30N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC8:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328015 SCANS=6476 59.012199 56.0 71.0121 46.0 75.007004 44.0 85.027802 116.0 87.007202 29.0 91.907402 55.0 95.012001 25.0 99.007103 68.0 103.002098 17.0 113.022903 342.0 117.017899 39.0 129.0177 11.0 175.023804 93.0 177.111893 15.0 177.127396 428.0 178.131104 35.0 353.127014 12.0 353.160797 999.0 354.16391 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328016 PEPMASS=625.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringaresinol (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B2:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328016 SCANS=6477 61.352699 11.0 71.013496 14.0 84.535599 10.0 113.024399 13.0 159.045807 12.0 166.026993 186.0 167.034302 16.0 181.050705 999.0 190.0634 12.0 194.372498 11.0 205.085907 27.0 206.330704 11.0 218.653107 11.0 225.075104 11.0 298.206604 13.0 359.878113 12.0 387.108093 31.0 402.132812 51.0 417.155609 753.0 474.209503 13.0 487.366486 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328017 PEPMASS=609.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, phenylmethyl O-D-apio-.beta.-D-furanosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->6)]- (delta mass: 45.9921 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_GG3_01_8339:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328017 SCANS=6478 83.012497 22.0 84.027603 14.0 85.030701 17.0 87.010902 17.0 97.024902 13.0 99.008202 28.0 99.294701 13.0 101.0224 48.0 107.010498 18.0 112.021103 29.0 113.0243 105.0 117.304001 51.0 119.035797 33.0 137.021194 13.0 142.203995 12.0 143.034302 65.0 159.029205 17.0 161.045807 150.0 162.051102 12.0 179.058197 23.0 203.074493 44.0 216.314804 10.0 230.244293 10.0 233.082901 14.0 251.099792 20.0 269.105011 261.0 276.993286 11.0 287.470001 21.0 335.107513 13.0 386.649109 11.0 401.144287 921.0 402.153198 13.0 431.155487 288.0 443.157196 12.0 471.180298 14.0 563.2005 999.0 563.590576 19.0 567.317688 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328018 PEPMASS=731.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 404.203 Da; putative annotation: N/A; putative formula: C24H36O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328018 SCANS=6479 57.033501 21.0 59.2673 24.0 61.619801 24.0 65.5728 20.0 83.049797 247.0 83.420403 22.0 86.405998 23.0 87.567902 26.0 91.912697 40.0 95.8433 28.0 109.029297 55.0 112.985497 39.0 121.029404 309.0 131.632797 24.0 133.7043 24.0 147.044998 90.0 171.367493 26.0 176.835907 24.0 179.071304 70.0 185.085403 27.0 205.086899 672.0 206.090302 72.0 210.805298 29.0 327.123688 999.0 328.127106 241.0 491.317413 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328019 PEPMASS=485.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328019 SCANS=6480 71.013702 11.0 83.050201 67.0 101.024498 19.0 109.029602 29.0 111.045197 152.0 113.024498 18.0 121.029602 12.0 123.045197 245.0 137.024506 87.0 155.035004 224.0 161.024506 92.0 161.045593 96.0 162.027893 34.0 163.029694 19.0 163.061295 13.0 173.045593 42.0 179.035095 10.0 202.078796 86.0 202.095993 13.0 273.097992 16.0 285.098114 59.0 307.103699 21.0 317.088013 57.0 323.077209 13.0 341.0672 11.0 423.129791 999.0 439.161102 39.0 440.16449 26.0 441.167389 496.0 451.103607 23.0 469.13559 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328020 PEPMASS=968.709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 789.6525 Da; putative annotation: N/A; putative formula: C54H83N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_1_NEG_C18:scan:13494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328020 SCANS=6481 59.013599 999.0 62.418201 238.0 71.013603 669.0 89.0243 767.0 89.2621 287.0 101.0243 377.0 113.0242 503.0 149.341507 638.0 161.045197 383.0 178.269394 306.0 358.443787 295.0 518.211975 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328021 PEPMASS=832.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 653.5276 Da; putative annotation: N/A; putative formula: C44H67N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:12782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328021 SCANS=6482 59.013599 999.0 71.013702 434.0 78.958801 210.0 89.024101 797.0 101.024101 578.0 106.551903 172.0 113.024498 213.0 119.035004 195.0 119.617599 161.0 178.287003 347.0 179.056305 218.0 230.890701 197.0 281.246796 215.0 393.696411 190.0 645.059326 172.0 772.489807 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328022 PEPMASS=153.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 18.0092 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328022 SCANS=6483 71.012497 33.0 72.9916 945.0 80.289703 28.0 81.044502 76.0 82.028297 550.0 82.0326 35.0 83.023697 66.0 84.007698 169.0 91.028603 999.0 95.023903 58.0 96.007797 65.0 98.023399 291.0 99.007698 62.0 99.018997 33.0 108.007797 46.0 109.039398 88.0 110.023499 101.0 110.035004 52.0 111.019096 80.0 111.027298 80.0 111.056198 27.0 112.002602 187.0 123.054604 30.0 125.024597 25.0 125.034599 85.0 126.018402 335.0 126.028503 54.0 135.0186 446.0 153.029999 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328023 PEPMASS=853.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 674.3522 Da; putative annotation: N/A; putative formula: C47H42N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328023 SCANS=6484 54.477798 171.0 55.5191 153.0 58.5956 152.0 59.012901 999.0 59.344002 153.0 67.441002 206.0 71.0131 686.0 88.2742 187.0 89.024002 819.0 101.0242 720.0 102.033401 188.0 113.024399 312.0 119.034897 416.0 148.396606 183.0 179.056305 408.0 207.435806 189.0 221.066895 402.0 224.718704 262.0 337.063904 202.0 512.958313 214.0 571.767883 262.0 833.395813 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328024 PEPMASS=211.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 26.0725 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_100_2-neg:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328024 SCANS=6485 71.127197 17.0 97.112396 17.0 98.119499 53.0 113.080704 11.0 118.856697 26.0 125.002296 19.0 129.039795 282.0 129.957199 19.0 139.172195 37.0 143.090698 21.0 147.013504 13.0 148.065201 101.0 149.099304 17.0 151.074493 14.0 154.096893 71.0 155.962494 28.0 160.007996 10.0 164.921799 13.0 166.375595 70.0 167.047699 999.0 168.013901 20.0 180.337799 11.0 181.076797 14.0 183.154007 52.0 184.050598 25.0 188.9888 17.0 193.120697 39.0 196.003998 18.0 211.102005 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328025 PEPMASS=515.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 162.0398 Da; putative annotation: N/A; putative formula: C4H10N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8446:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328025 SCANS=6486 135.045807 526.0 164.891205 42.0 173.043304 142.0 179.032501 672.0 191.054901 938.0 242.937302 87.0 243.310303 48.0 353.090088 999.0 447.089905 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328026 PEPMASS=145.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE40 (delta mass: 35.906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_96NEG:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328026 SCANS=6487 52.894001 341.0 53.6012 397.0 60.795799 451.0 75.942703 353.0 98.0028 434.0 99.9263 520.0 101.934196 999.0 110.020798 367.0 118.630997 410.0 141.822296 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328027 PEPMASS=320.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-4-methylcoumarin (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_501:scan:5989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328027 SCANS=6488 60.4133 56.0 80.021698 47.0 86.135498 61.0 89.039497 107.0 95.050201 75.0 118.966103 150.0 119.050201 425.0 123.044899 86.0 126.3116 63.0 131.050095 276.0 133.029602 456.0 142.342697 52.0 147.045303 293.0 175.040298 999.0 214.927505 59.0 231.742203 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328028 PEPMASS=353.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Theophylline - 40.0 eV (delta mass: 174.0665 Da; putative annotation: N/A; putative formula: C5H11N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328028 SCANS=6489 57.034199 63.0 59.013699 66.0 64.452003 66.0 65.998398 315.0 71.014 386.0 72.993103 321.0 75.008904 399.0 79.017899 164.0 85.0298 107.0 92.733902 71.0 94.041496 249.0 109.823097 64.0 113.025398 103.0 119.263 70.0 122.036797 515.0 128.238602 65.0 135.008408 88.0 135.032303 83.0 141.828293 65.0 163.182999 80.0 164.035202 662.0 177.997803 97.0 179.058395 999.0 317.452393 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328029 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 180.0424 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328029 SCANS=6490 59.0131 24.0 59.0135 39.0 59.014 41.0 59.0144 27.0 71.013496 31.0 71.014 31.0 89.023102 39.0 89.023903 60.0 89.024696 59.0 89.025497 38.0 101.024101 32.0 101.025101 30.0 113.0243 23.0 119.033501 28.0 119.034698 36.0 119.035896 28.0 131.033707 24.0 131.035095 30.0 131.036499 23.0 157.862198 24.0 157.863998 24.0 161.016006 32.0 161.018005 108.0 161.019897 364.0 161.021805 689.0 161.023804 999.0 161.025696 897.0 161.027603 552.0 161.029602 235.0 161.031494 65.0 161.033493 22.0 162.024094 23.0 162.026001 38.0 162.028 42.0 162.029907 29.0 179.028198 33.0 179.030502 98.0 179.032806 167.0 179.035004 208.0 179.037292 156.0 179.039597 89.0 179.041794 29.0 203.034607 26.0 273.09491 22.0 273.099213 24.0 281.063904 26.0 281.06839 27.0 341.078613 33.0 341.084595 44.0 341.090515 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328030 PEPMASS=549.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328030 SCANS=6491 59.0135 132.0 59.013901 136.0 71.013496 149.0 71.014099 141.0 87.008301 109.0 89.022301 136.0 89.023102 277.0 89.023903 426.0 89.024696 426.0 89.025497 276.0 89.026299 134.0 101.022903 168.0 101.023903 251.0 101.024902 238.0 101.025803 149.0 113.0233 112.0 113.024399 142.0 113.025597 109.0 117.0177 134.0 117.018898 198.0 117.020103 182.0 117.021301 113.0 119.033699 113.0 119.034897 139.0 143.034805 122.0 161.043198 135.0 161.045105 187.0 161.047104 158.0 179.048904 129.0 179.051102 411.0 179.053406 732.0 179.055695 999.0 179.057999 826.0 179.060196 494.0 179.0625 187.0 207.044998 113.0 207.047897 196.0 207.050705 259.0 207.053497 205.0 207.056396 121.0 221.060394 156.0 221.063507 267.0 221.066605 338.0 221.069702 257.0 221.072906 149.0 503.143799 170.0 503.15451 275.0 503.165192 302.0 503.175903 207.0 503.186615 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328031 PEPMASS=389.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC51:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328031 SCANS=6492 59.012299 90.0 71.012299 72.0 72.991402 13.0 75.007202 57.0 85.027901 169.0 87.007103 39.0 89.022797 27.0 95.012398 47.0 99.007301 86.0 103.002197 32.0 113.023003 381.0 114.026299 11.0 115.002197 26.0 117.018097 49.0 129.018204 25.0 157.013397 17.0 175.024002 106.0 177.127594 554.0 178.131104 33.0 353.161194 999.0 354.165009 99.0 389.197113 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328032 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 39.9917 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_12HRS_B_LIPID_034_NEG_24April17_Polaroid_HSST-T3-A923:scan:14459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328032 SCANS=6493 87.135498 113.0 112.203796 88.0 125.040901 147.0 167.430099 82.0 183.088593 64.0 189.589706 164.0 208.992401 193.0 225.111694 999.0 229.095703 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328033 PEPMASS=394.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 218.9851 Da; putative annotation: N/A; putative formula: C7HN5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328033 SCANS=6494 56.340199 96.0 57.033199 95.0 59.012402 329.0 71.012398 307.0 73.389198 92.0 75.007004 107.0 79.401398 100.0 85.028 689.0 87.0075 153.0 95.012497 229.0 99.007301 139.0 113.023102 685.0 217.976395 999.0 232.251801 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328034 PEPMASS=833.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 238.2307 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328034 SCANS=6495 78.959099 999.0 96.969597 165.0 152.995895 239.0 223.001404 61.0 241.011993 202.0 253.217194 17.0 255.233093 315.0 279.233002 197.0 281.249207 13.0 297.037415 14.0 391.22641 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328035 PEPMASS=409.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 240.0632 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328035 SCANS=6496 51.420799 62.0 55.500301 49.0 59.012402 105.0 67.017601 141.0 68.996696 132.0 69.033203 67.0 69.495796 292.0 77.331299 46.0 77.512802 61.0 78.957703 85.0 95.048897 137.0 96.778603 128.0 101.022598 53.0 103.084503 48.0 111.007103 68.0 117.262199 56.0 121.027802 86.0 122.035896 187.0 123.043602 456.0 127.038597 87.0 139.002197 83.0 151.038696 999.0 169.049194 451.0 175.470001 46.0 195.065201 138.0 268.601898 62.0 408.920288 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328036 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 164.0836 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328036 SCANS=6497 52.7822 11.0 85.818199 11.0 87.139198 12.0 91.798401 24.0 102.2724 13.0 111.292 11.0 119.534897 12.0 121.028702 55.0 133.028 27.0 134.035995 17.0 137.023407 63.0 151.075195 13.0 161.023102 96.0 193.049698 999.0 316.981903 30.0 336.987213 13.0 357.169098 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328037 PEPMASS=884.684 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 705.6278 Da; putative annotation: N/A; putative formula: C44H83NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:7503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328037 SCANS=6498 52.091702 175.0 59.013901 823.0 70.111397 160.0 70.958397 154.0 71.013901 552.0 89.024597 646.0 100.933403 174.0 101.024498 521.0 113.024696 300.0 116.589699 151.0 119.035301 256.0 221.160095 175.0 253.216293 175.0 287.129211 241.0 365.37851 559.0 466.427307 999.0 476.113403 208.0 722.629517 204.0 884.688477 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328038 PEPMASS=1330.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 642.4342 Da; putative annotation: N/A; putative formula: C35H62O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328038 SCANS=6499 76.499298 19.0 78.958801 19.0 140.0112 38.0 152.996201 17.0 196.038193 29.0 241.216202 11.0 253.217194 999.0 254.220703 85.0 255.232803 363.0 256.236389 30.0 287.061798 12.0 434.269409 11.0 452.281586 42.0 640.41217 12.0 641.395691 16.0 688.491882 387.0 688.642883 14.0 689.496887 35.0 690.49408 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328039 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IAN - 40.0 eV (delta mass: 25.9884 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328039 SCANS=6500 55.670799 17.0 55.816002 22.0 56.406502 16.0 59.235699 22.0 61.139599 19.0 64.696503 19.0 75.150398 21.0 88.802498 22.0 92.918602 36.0 92.992401 777.0 122.0364 29.0 125.024399 26.0 125.059601 179.0 136.982498 999.0 137.059692 352.0 139.038696 92.0 139.886002 21.0 152.916199 38.0 166.696396 23.0 180.972 130.0 181.050095 116.0 181.086395 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328040 PEPMASS=581.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328040 SCANS=6501 59.013302 40.0 71.013298 42.0 83.013397 12.0 85.028999 16.0 89.024002 39.0 95.049896 11.0 101.024399 43.0 113.0243 22.0 157.037796 11.0 157.050598 90.0 311.092712 15.0 326.118103 13.0 344.126404 62.0 359.108002 14.0 359.149414 150.0 419.170685 11.0 521.202515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328041 PEPMASS=376.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 201.1091 Da; putative annotation: N/A; putative formula: C10H20NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:4753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328041 SCANS=6502 52.8162 16.0 55.251499 18.0 63.641701 19.0 64.1968 17.0 71.014198 81.0 72.017403 25.0 72.993301 48.0 74.558601 22.0 75.009003 28.0 85.0299 421.0 86.033302 146.0 95.014397 168.0 96.017601 80.0 96.020699 17.0 99.0093 97.0 100.012604 23.0 103.004097 51.0 113.025101 999.0 114.028503 449.0 115.004402 37.0 117.019997 29.0 122.2892 17.0 129.020096 27.0 131.035797 28.0 132.039597 19.0 133.015106 40.0 137.0979 101.0 138.101395 132.0 155.108704 170.0 156.112106 280.0 156.852997 19.0 157.015594 40.0 158.018097 23.0 169.109207 19.0 175.026001 274.0 176.029495 142.0 187.135193 314.0 187.695908 20.0 192.572296 20.0 193.036499 148.0 194.0401 70.0 199.098999 362.0 200.102493 639.0 339.961304 24.0 376.135712 315.0 376.179688 39.0 376.237213 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328042 PEPMASS=341.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 174.0292 Da; putative annotation: N/A; putative formula: C6H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328042 SCANS=6503 65.003197 12.0 81.0345 149.0 83.013802 48.0 93.0345 77.0 95.050201 11.0 107.013901 21.0 119.050301 146.0 123.045197 465.0 123.0504 12.0 125.024498 103.0 135.045197 21.0 149.024399 12.0 151.003693 65.0 167.035004 506.0 169.065903 10.0 171.102798 10.0 179.035004 64.0 189.055801 43.0 202.078796 40.0 253.144501 25.0 255.066498 11.0 273.076904 999.0 273.09259 14.0 273.103912 13.0 295.058685 24.0 341.196899 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328043 PEPMASS=603.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run489:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328043 SCANS=6504 83.050201 56.0 109.029602 26.0 111.045197 61.0 121.029602 457.0 123.045197 68.0 137.024506 100.0 155.035004 110.0 169.050705 12.0 187.061203 123.0 202.078796 39.0 405.118988 71.0 421.11441 13.0 437.145111 10.0 453.139893 15.0 527.155273 999.0 559.180725 28.0 573.160828 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328044 PEPMASS=451.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 136.0159 Da; putative annotation: Massbank:PR100832 2,5-dihydroxy benzoic acid|2,5-DHBA|DHB|2,5-Dihydroxybenzoate|2,5-Dioxybenzoic acid|Gentisic acid|Gentisate|Hydroquinonecarboxylic acid|Gensigen|Gentinatre|Gentidol|Gentalpin|Gentasol|Gentisan|Gentiso; putative formula: C7H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328044 SCANS=6505 69.033997 23.0 71.013397 21.0 79.018303 11.0 81.033997 23.0 85.029198 88.0 93.0345 87.0 95.013702 120.0 97.029297 18.0 108.021698 560.0 109.029503 339.0 113.0242 12.0 121.029503 24.0 123.008598 82.0 123.044998 54.0 124.016998 48.0 125.024399 91.0 133.029099 26.0 135.008606 16.0 135.045303 11.0 137.024597 70.0 147.045395 16.0 149.996002 81.0 151.039703 30.0 152.011505 452.0 153.019394 491.0 161.024506 68.0 163.040207 11.0 168.006393 100.0 177.019394 63.0 189.019302 157.0 190.027603 49.0 191.0354 42.0 203.034805 15.0 216.006302 29.0 217.014404 57.0 219.029007 15.0 231.029404 13.0 297.061707 27.0 313.056305 18.0 315.07251 57.0 331.066895 20.0 341.066193 250.0 451.088593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328045 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 136.0523 Da; putative annotation: Terrein; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:5842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328045 SCANS=6506 51.812599 49.0 53.153099 49.0 53.627899 66.0 54.2318 58.0 57.088402 54.0 57.8815 54.0 58.063999 55.0 59.013 461.0 59.981201 53.0 61.151299 60.0 61.390999 57.0 68.202797 51.0 68.304497 59.0 71.0131 306.0 71.765999 69.0 76.3713 60.0 83.736603 57.0 85.028801 85.0 89.024002 451.0 97.029503 67.0 100.3349 62.0 101.024101 301.0 113.024399 224.0 119.035004 191.0 123.008598 358.0 123.045197 181.0 124.016403 63.0 125.024597 194.0 135.045105 589.0 151.003693 143.0 153.055695 999.0 154.059296 113.0 169.013901 415.0 174.393005 68.0 175.849792 58.0 199.409897 70.0 275.019806 112.0 300.99939 102.0 315.109009 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328046 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0575 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328046 SCANS=6507 59.012901 161.0 71.013 190.0 73.028801 59.0 75.008003 153.0 83.013298 30.0 85.0289 89.0 86.032303 22.0 87.008202 32.0 89.023804 390.0 95.013397 20.0 97.029198 39.0 101.024002 333.0 104.676598 17.0 105.019096 172.0 110.741302 19.0 113.0242 209.0 115.039902 16.0 119.034698 121.0 125.023903 19.0 129.019104 45.0 131.034805 46.0 132.037994 17.0 135.029694 34.0 143.034393 76.0 149.045303 25.0 151.006805 24.0 159.029602 27.0 161.045197 156.0 175.060806 20.0 179.055801 290.0 180.059402 25.0 191.046799 26.0 191.055801 999.0 191.064697 18.0 192.059204 416.0 193.060394 381.0 193.071503 94.0 194.063797 249.0 194.075104 81.0 195.032898 23.0 195.050598 286.0 195.065704 39.0 195.075607 35.0 197.021393 16.0 200.329803 16.0 209.066498 115.0 221.066605 80.0 273.468903 17.0 279.30899 16.0 305.795197 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328047 PEPMASS=969.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 808.4097 Da; putative annotation: 3-Glu-28-Glu Medicagenic acid (NMR) - 49.7041eV; putative formula: C42H64O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328047 SCANS=6508 69.033302 17.0 71.012703 321.0 73.028397 246.0 81.033501 17.0 83.012703 77.0 85.028297 128.0 87.007599 97.0 87.044098 17.0 89.0233 235.0 95.012703 22.0 97.028397 112.0 97.036903 17.0 99.007698 52.0 100.5905 15.0 101.0233 999.0 103.038803 59.0 109.064796 73.0 111.007599 61.0 113.0233 246.0 115.038902 94.0 119.033897 145.0 125.023003 25.0 126.608398 15.0 129.018005 31.0 131.034103 136.0 141.018097 34.0 143.033997 152.0 145.049698 35.0 151.060196 52.0 159.029297 80.0 161.044495 303.0 163.060303 135.0 179.054993 107.0 205.070908 119.0 221.066193 189.0 247.080902 113.0 257.798889 16.0 263.076385 55.0 275.36261 15.0 356.514709 17.0 371.207611 17.0 384.455505 15.0 408.162903 22.0 414.303589 16.0 465.127594 19.0 533.260986 19.0 609.32843 24.0 643.332703 88.0 645.345581 28.0 969.452393 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328048 PEPMASS=429.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.1086 Da; putative annotation: N/A; putative formula: C14H15N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328048 SCANS=6509 50.848499 57.0 52.155899 49.0 55.437901 53.0 55.4772 59.0 56.044498 62.0 59.013401 137.0 61.786301 50.0 67.390701 48.0 67.683899 49.0 67.804604 52.0 71.014099 113.0 75.008698 188.0 81.284302 53.0 85.024803 56.0 85.029404 249.0 95.013603 103.0 99.008598 65.0 103.1754 58.0 105.0382 326.0 113.024399 999.0 117.019501 86.0 125.0242 100.0 129.020096 64.0 157.050598 65.0 165.055206 61.0 175.024994 236.0 193.035599 162.0 212.002304 73.0 234.080399 229.0 249.062698 111.0 253.0728 279.0 289.057495 265.0 293.463593 66.0 301.058197 134.0 303.071899 337.0 351.635498 93.0 361.151306 397.0 425.712402 65.0 429.096405 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328049 PEPMASS=436.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.982 Da; putative annotation: N/A; putative formula: C6H7N5OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_HypertriglyceridemicPlasma:scan:3530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328049 SCANS=6510 51.114201 44.0 59.013599 133.0 59.689098 50.0 67.443497 46.0 71.013603 118.0 75.008598 97.0 80.916496 216.0 85.029297 407.0 87.008499 86.0 95.013496 120.0 99.008598 166.0 103.004097 55.0 113.0243 999.0 117.019501 71.0 163.028 169.0 175.024002 115.0 178.051697 161.0 187.080399 59.0 228.156494 55.0 243.211105 59.0 259.975311 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328050 PEPMASS=587.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 246.0751 Da; putative annotation: N/A; putative formula: C11H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328050 SCANS=6511 54.393501 124.0 59.012798 999.0 70.0252 127.0 71.012901 682.0 73.028503 300.0 75.446503 132.0 85.028702 169.0 86.491096 139.0 87.008003 287.0 89.023598 721.0 101.023201 868.0 113.023399 766.0 119.034203 246.0 125.024002 191.0 128.034393 675.0 131.0336 539.0 131.070694 628.0 142.335205 145.0 143.0336 218.0 149.044693 282.0 152.106201 185.0 161.044998 247.0 172.075607 168.0 179.056595 290.0 191.056 435.0 221.066406 627.0 238.296494 133.0 240.526703 160.0 263.075989 281.0 275.224213 167.0 288.118011 147.0 305.082611 165.0 587.190918 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328051 PEPMASS=545.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.1099 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:11127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328051 SCANS=6512 50.5308 44.0 51.309601 43.0 52.301998 55.0 55.743401 45.0 56.4949 42.0 56.77 51.0 59.0131 156.0 62.294601 45.0 69.565498 46.0 70.679199 43.0 71.013397 184.0 71.686897 59.0 72.908203 48.0 78.584602 54.0 83.048103 57.0 83.050003 601.0 89.0242 212.0 93.034401 72.0 101.0243 103.0 101.0606 80.0 109.029701 124.0 110.866402 61.0 112.985703 176.0 113.024498 84.0 118.918297 60.0 119.035004 79.0 121.029503 618.0 129.635696 59.0 129.833694 55.0 151.003601 77.0 169.014297 179.0 189.092102 159.0 192.803604 64.0 205.087006 856.0 206.090195 130.0 272.375 48.0 275.020691 58.0 284.845306 59.0 300.999115 72.0 301.036102 109.0 311.128998 999.0 312.133087 232.0 351.440308 66.0 430.365204 61.0 525.868713 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328052 PEPMASS=561.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 412.2462 Da; putative annotation: N/A; putative formula: C22H36O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328052 SCANS=6513 56.123901 94.0 57.842602 94.0 59.0131 190.0 61.7864 87.0 61.8657 84.0 62.0658 84.0 67.245003 81.0 67.906502 82.0 67.946503 102.0 68.388397 102.0 71.013199 179.0 74.146301 100.0 77.238197 112.0 79.872002 92.0 79.992599 104.0 84.104797 93.0 89.024101 374.0 91.914597 212.0 101.0243 231.0 107.459702 102.0 112.985603 133.0 113.024399 182.0 114.204597 111.0 125.0243 396.0 131.034897 398.0 146.734406 108.0 161.045502 184.0 169.014099 999.0 170.0177 170.0 191.056396 121.0 193.9189 135.0 235.004501 122.0 243.081207 113.0 293.787689 131.0 300.996887 127.0 387.790985 121.0 396.184692 117.0 482.6922 130.0 544.398071 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328053 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 290.1362 Da; putative annotation: N/A; putative formula: C13H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:7981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328053 SCANS=6514 52.9594 83.0 59.0131 384.0 59.395699 88.0 63.8727 90.0 65.349602 94.0 69.281998 84.0 71.013298 431.0 72.040398 89.0 72.247101 100.0 73.0289 158.0 81.253197 85.0 83.408699 95.0 85.029099 241.0 89.024101 865.0 91.9142 134.0 92.354599 92.0 93.9524 118.0 98.511902 98.0 101.0243 551.0 101.252602 98.0 108.270699 101.0 113.024399 345.0 123.510902 105.0 125.0243 95.0 131.034897 893.0 142.689697 88.0 161.045395 376.0 163.039993 123.0 166.570999 100.0 169.014008 286.0 191.056396 352.0 261.134003 999.0 262.138214 157.0 328.598297 118.0 336.014008 177.0 369.111115 109.0 393.176086 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328054 PEPMASS=323.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 94.0557 Da; putative annotation: N/A; putative formula: C5H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:3558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328054 SCANS=6515 78.958603 587.0 96.969398 556.0 110.0242 39.0 111.020599 206.0 138.977798 79.0 150.979599 79.0 192.987305 85.0 211.001801 279.0 280.019714 255.0 323.031403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328055 PEPMASS=442.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 263.8168 Da; putative annotation: N/A; putative formula: C2H2OP2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H6:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328055 SCANS=6516 58.122002 125.0 59.0131 484.0 60.639099 129.0 64.007004 138.0 70.299797 134.0 71.013298 575.0 80.813797 153.0 89.024002 999.0 101.0242 499.0 113.024498 436.0 114.4142 135.0 119.034897 199.0 127.272202 149.0 129.812393 144.0 169.580093 155.0 179.055496 415.0 186.425995 173.0 195.006104 281.0 198.223907 152.0 221.069 171.0 378.378998 173.0 383.120697 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328056 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxypinoresinol 4'-O-.beta.-D-glucopyranoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328056 SCANS=6517 59.013199 46.0 151.039993 19.0 163.0401 176.0 165.055496 20.0 177.056 26.0 179.071304 31.0 181.050705 47.0 192.043396 11.0 193.0504 83.0 207.066498 22.0 211.061096 87.0 269.082092 40.0 270.089386 10.0 283.096588 22.0 284.104492 25.0 298.083405 12.0 310.084686 11.0 313.107697 58.0 328.095398 25.0 343.118286 293.0 373.129089 999.0 535.181519 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328057 PEPMASS=333.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 154.0275 Da; putative annotation: N/A; putative formula: C8H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328057 SCANS=6518 50.548199 196.0 59.012798 663.0 61.987598 180.0 71.012901 548.0 77.528999 174.0 88.703102 186.0 89.0233 681.0 101.023102 316.0 113.0242 448.0 113.034103 175.0 117.247803 173.0 125.023399 210.0 128.034302 655.0 140.274094 163.0 141.065903 245.0 161.045395 270.0 185.055405 289.0 198.5224 166.0 229.098404 412.0 241.118195 626.0 245.128296 189.0 289.118988 389.0 333.110291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328058 PEPMASS=673.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 346.1627 Da; putative annotation: N/A; putative formula: C16H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328058 SCANS=6519 59.013 105.0 64.034698 77.0 65.8433 83.0 71.013199 122.0 76.4394 69.0 83.049599 203.0 89.023903 113.0 110.253304 78.0 112.985397 577.0 116.509903 95.0 121.029198 231.0 125.024101 111.0 125.442802 93.0 128.009201 83.0 129.808304 95.0 135.045105 94.0 136.3367 86.0 147.0448 89.0 165.771698 72.0 169.014297 172.0 179.071701 120.0 205.086807 644.0 327.123596 999.0 328.127502 265.0 385.470398 89.0 393.972412 107.0 487.294708 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328059 PEPMASS=1187.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 726.3268 Da; putative annotation: N/A; putative formula: C41H58O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_RC6_01_8480:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328059 SCANS=6520 89.024696 10.0 101.024803 11.0 299.166412 292.0 300.168488 15.0 461.219299 257.0 462.223297 27.0 593.261414 999.0 594.265381 175.0 595.265503 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328060 PEPMASS=1200.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Altamisic acid (delta mass: 921.0326 Da; putative annotation: N/A; putative formula: C51H27N3O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8495:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328060 SCANS=6521 99.047897 21.0 119.088402 12.0 121.064796 28.0 123.078499 23.0 131.088196 18.0 149.098495 26.0 170.985306 21.0 171.131897 26.0 173.133301 85.0 174.134094 20.0 189.128006 22.0 191.099197 24.0 191.149506 116.0 192.149704 21.0 192.989502 32.0 205.086197 15.0 208.110397 21.0 212.996704 49.0 217.121506 118.0 235.137695 46.0 237.109207 37.0 237.151001 13.0 238.120407 16.0 261.118988 19.0 277.019897 22.0 279.12381 999.0 280.121185 83.0 338.084991 14.0 346.065704 11.0 362.206299 22.0 401.1521 14.0 519.179382 15.0 598.17688 10.0 966.143188 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328061 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:3873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328061 SCANS=6522 57.033901 86.0 59.013199 107.0 71.013397 46.0 85.028702 10.0 89.024101 132.0 99.045097 218.0 101.024399 81.0 113.0243 34.0 119.034798 22.0 125.024399 19.0 131.0354 17.0 143.034805 24.0 149.045807 40.0 161.045593 999.0 179.056107 306.0 233.0672 29.0 323.0979 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328062 PEPMASS=765.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 676.1127 Da; putative annotation: N/A; putative formula: C25H28N10O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328062 SCANS=6523 54.8311 17.0 56.322399 16.0 58.0061 25.0 59.013901 329.0 71.014 257.0 72.116898 16.0 72.993202 43.0 85.029602 43.0 87.009102 17.0 89.024498 153.0 101.024597 100.0 106.507896 15.0 113.024696 56.0 117.335999 15.0 119.035103 43.0 125.831596 15.0 141.018204 21.0 179.050507 88.0 183.019608 23.0 191.449799 20.0 206.613602 20.0 267.334686 17.0 326.635315 18.0 341.015015 39.0 341.062408 999.0 363.040497 255.0 407.027008 86.0 423.054199 64.0 434.087097 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328063 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328063 SCANS=6524 59.013699 321.0 71.013702 159.0 85.029404 62.0 87.008698 14.0 89.0243 449.0 95.013802 18.0 101.024399 203.0 111.008797 11.0 113.024498 163.0 119.035004 286.0 119.050301 11.0 121.029602 16.0 129.019394 42.0 131.035004 33.0 143.035004 63.0 145.029602 37.0 146.032898 15.0 147.045197 999.0 149.045502 30.0 161.045593 80.0 163.0401 16.0 164.043594 10.0 165.055893 15.0 173.503693 12.0 179.056198 276.0 202.078796 165.0 202.101303 18.0 205.0354 19.0 267.030914 32.0 267.077301 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328064 PEPMASS=1478.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine (delta mass: 739.5149 Da; putative annotation: N/A; putative formula: C44H65N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328064 SCANS=6525 140.011795 40.0 184.622604 11.0 196.037903 27.0 205.196503 12.0 255.233093 382.0 256.236908 25.0 259.2435 50.0 300.967712 28.0 303.23349 550.0 304.236908 34.0 452.279388 40.0 738.508606 999.0 739.51178 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328065 PEPMASS=431.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 252.2094 Da; putative annotation: N/A; putative formula: C16H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:8850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328065 SCANS=6526 58.006001 17.0 59.013901 258.0 60.143902 12.0 61.988201 32.0 70.565201 36.0 71.013802 138.0 73.029297 19.0 76.454498 13.0 78.958801 31.0 83.013702 20.0 84.0214 16.0 85.029297 42.0 85.118599 15.0 89.0243 138.0 94.7855 13.0 101.0242 92.0 111.456596 14.0 113.0243 65.0 119.034798 40.0 139.130493 16.0 152.995697 48.0 223.206894 57.0 224.210007 23.0 251.202194 40.0 269.212189 339.0 270.216095 56.0 317.924103 20.0 322.485992 17.0 347.246002 33.0 431.265198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328066 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 208.0574 Da; putative annotation: N/A; putative formula: C11H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328066 SCANS=6527 56.762402 65.0 57.974998 97.0 59.013199 62.0 79.787399 73.0 83.049797 442.0 85.768501 82.0 91.914497 85.0 105.393204 79.0 111.008797 73.0 111.058601 69.0 112.429199 75.0 113.3713 73.0 114.999199 70.0 121.029404 410.0 130.613403 65.0 144.525101 70.0 149.797501 73.0 161.290207 76.0 179.071396 248.0 189.091797 183.0 190.970398 95.0 205.086807 833.0 206.0905 113.0 216.333603 76.0 237.022507 83.0 263.2677 86.0 270.023499 81.0 278.809601 85.0 311.128601 231.0 324.100494 217.0 327.123505 999.0 328.127289 209.0 333.110291 180.0 339.123413 362.0 488.636902 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328067 PEPMASS=317.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 157.0983 Da; putative annotation: N/A; putative formula: C5H11N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328067 SCANS=6528 41.9921 17.0 45.991901 17.0 59.0093 33.0 61.9846 205.0 81.0308 33.0 89.037804 33.0 91.046097 33.0 95.016296 33.0 97.0131 17.0 104.044998 50.0 114.031898 17.0 123.047501 33.0 131.033295 83.0 132.047195 50.0 133.027695 33.0 135.040405 33.0 142.025406 33.0 146.963303 50.0 158.025406 33.0 159.033997 116.0 160.036896 999.0 161.000198 17.0 162.057693 17.0 163.077301 17.0 169.031693 17.0 174.056793 17.0 175.033401 17.0 177.021103 17.0 178.045395 17.0 181.041504 17.0 183.097107 17.0 188.009399 17.0 191.070404 17.0 192.072205 17.0 193.021896 17.0 195.077499 17.0 199.088593 17.0 201.028702 17.0 203.104401 50.0 217.132706 50.0 225.001801 33.0 227.108505 33.0 243.137299 33.0 245.126801 50.0 255.106094 33.0 255.231796 148.0 257.101013 33.0 274.033203 33.0 287.128387 337.0 317.137085 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328068 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run172:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328068 SCANS=6529 59.013699 174.0 71.013802 290.0 85.029404 36.0 87.008698 24.0 89.0243 755.0 89.027702 18.0 89.029297 19.0 95.013802 23.0 101.024399 296.0 113.024498 272.0 119.035004 399.0 121.029602 21.0 123.045197 107.0 125.024399 12.0 131.035004 65.0 143.035004 126.0 149.045593 60.0 153.019394 11.0 161.045593 201.0 165.055801 11.0 179.056107 999.0 179.064697 15.0 179.070404 13.0 202.078796 46.0 285.061401 28.0 285.097992 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328069 PEPMASS=760.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 562.3004 Da; putative annotation: N/A; putative formula: C17H50N12O-1P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328069 SCANS=6530 80.049103 17.0 81.033096 61.0 82.028297 305.0 84.043999 29.0 85.027901 40.0 92.049103 55.0 94.028297 83.0 98.0597 16.0 101.022499 11.0 107.036201 43.0 108.043999 763.0 109.028099 18.0 109.768204 12.0 110.0233 31.0 110.059799 63.0 111.043602 12.0 112.039101 273.0 124.039101 72.0 126.054497 43.0 127.171204 10.0 128.033493 11.0 131.888794 10.0 136.039093 999.0 183.448105 11.0 193.436905 11.0 198.039993 336.0 318.185486 10.0 349.642914 11.0 419.542297 12.0 695.476318 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328070 PEPMASS=501.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 320.1256 Da; putative annotation: N/A; putative formula: C17H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328070 SCANS=6531 51.585098 17.0 55.018299 22.0 57.033798 29.0 58.005299 52.0 58.3871 18.0 59.013199 999.0 59.2715 21.0 62.836899 27.0 69.034103 106.0 69.352798 22.0 71.013298 902.0 72.992699 129.0 73.028999 249.0 81.034203 43.0 83.013496 101.0 85.029198 389.0 87.008499 71.0 89.0242 286.0 95.013802 59.0 97.029404 138.0 99.008698 32.0 101.024399 504.0 103.0401 346.0 113.024399 67.0 115.055099 43.0 118.320801 24.0 119.034798 219.0 125.024399 431.0 127.040398 32.0 131.049896 47.0 133.029495 27.0 133.065796 106.0 135.045197 27.0 143.035202 42.0 145.050598 79.0 161.024094 36.0 161.046005 40.0 163.061295 432.0 178.985397 23.0 205.072495 34.0 247.082703 138.0 247.378906 27.0 307.103394 379.0 441.177094 71.0 457.369507 335.0 501.286987 49.0 501.39209 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328071 PEPMASS=493.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100669 Luteolin-7-O-glucoside|Lutl-7-Glc|Cynaroside|Cinaroside|Glucoluteolin|7-Glucosylluteolin|Luteoloside|Luteolin 7-O-beta-D-glucoside|Luteolin 7-O-glucopyranoside|7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydro (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328071 SCANS=6532 133.029694 11.0 151.003799 20.0 202.078796 53.0 256.037598 16.0 284.032501 733.0 285.040314 999.0 447.092804 857.0 493.097687 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328072 PEPMASS=615.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 274.1773 Da; putative annotation: N/A; putative formula: C11H18N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328072 SCANS=6533 59.012901 999.0 60.210602 112.0 71.013 620.0 72.370499 120.0 72.9925 139.0 75.365303 117.0 85.0289 233.0 89.024101 268.0 101.024101 596.0 113.0243 341.0 115.927803 131.0 136.677795 134.0 143.035004 217.0 161.046097 345.0 176.320404 135.0 221.066895 397.0 225.283096 127.0 274.463806 147.0 277.769714 133.0 277.800415 139.0 291.181091 231.0 453.234802 719.0 551.325684 142.0 608.98938 127.0 615.284424 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328073 PEPMASS=361.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.0086 Da; putative annotation: N/A; putative formula: H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328073 SCANS=6534 50.153 38.0 50.708401 33.0 51.360401 36.0 83.050003 506.0 89.147499 43.0 90.560402 42.0 93.025101 52.0 93.034698 86.0 95.049797 43.0 134.916 56.0 151.003403 63.0 174.722305 45.0 189.0923 999.0 190.0952 50.0 203.943893 46.0 211.074799 96.0 212.076797 118.0 235.096207 111.0 295.134003 457.0 318.120087 133.0 321.131592 299.0 341.137695 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328074 PEPMASS=430.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 239.8986 Da; putative annotation: N/A; putative formula: H3O9P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Y:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328074 SCANS=6535 57.0336 11.0 85.028801 48.0 87.008301 78.0 96.959801 218.0 111.008698 521.0 112.012001 14.0 129.019501 30.0 173.009201 51.0 176.897705 18.0 191.019806 999.0 192.0233 32.0 206.945206 29.0 216.909607 113.0 216.929306 12.0 228.926407 24.0 238.878799 36.0 242.942703 16.0 252.946594 15.0 288.913513 13.0 310.969086 67.0 332.902405 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328075 PEPMASS=378.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 101.048 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328075 SCANS=6536 70.028702 118.0 71.049202 42.0 87.055298 70.0 99.0438 19.0 100.039101 11.0 112.098701 10.0 115.050301 23.0 116.070702 21.0 129.054398 13.0 130.032196 225.0 145.988602 10.0 146.081497 999.0 147.059006 99.0 177.070007 13.0 217.119095 228.0 231.080704 29.0 248.106598 17.0 277.122894 250.0 378.170898 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328076 PEPMASS=798.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 619.5918 Da; putative annotation: N/A; putative formula: C41H73N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328076 SCANS=6537 59.012699 264.0 71.012703 173.0 87.007698 21.0 89.023399 423.0 101.023499 265.0 113.023598 135.0 119.034302 206.0 131.034698 35.0 143.034698 78.0 149.045502 24.0 161.045395 82.0 179.055893 204.0 279.233185 10.0 281.248413 35.0 283.263306 28.0 284.266907 24.0 307.263092 19.0 309.282196 17.0 333.27951 53.0 334.282715 57.0 335.286407 43.0 353.305115 27.0 355.321991 20.0 502.338898 43.0 618.583801 295.0 636.59491 43.0 716.561584 14.0 798.64917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328077 PEPMASS=826.677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 647.6208 Da; putative annotation: N/A; putative formula: C42H81NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328077 SCANS=6538 59.012699 188.0 71.012802 145.0 87.007797 17.0 89.023399 356.0 101.023598 209.0 113.023697 105.0 119.034302 160.0 131.0345 30.0 143.034607 64.0 149.045197 23.0 161.045303 62.0 179.055893 163.0 281.247894 80.0 309.279297 66.0 337.310699 89.0 365.341797 42.0 383.352814 32.0 408.384094 14.0 646.615417 318.0 664.625122 42.0 826.678589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328078 PEPMASS=781.639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 602.5829 Da; putative annotation: N/A; putative formula: C34H70N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328078 SCANS=6539 59.012501 445.0 60.0159 15.0 71.012497 293.0 72.0158 14.0 73.286903 14.0 85.028397 11.0 87.007698 36.0 89.023201 765.0 90.026398 65.0 101.0233 508.0 102.026802 50.0 113.023201 214.0 114.027 15.0 119.033897 323.0 119.042 12.0 120.037598 39.0 131.0345 48.0 143.034103 127.0 144.0383 11.0 149.045105 35.0 161.044601 173.0 162.048706 18.0 179.055298 241.0 179.069397 11.0 180.059494 37.0 253.634293 12.0 277.634705 11.0 278.032593 10.0 333.280396 46.0 334.281006 110.0 335.284698 100.0 336.289001 21.0 337.312103 14.0 338.313904 14.0 536.727173 10.0 618.580017 17.0 619.585205 201.0 781.640625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328079 PEPMASS=447.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 298.1785 Da; putative annotation: N/A; putative formula: C16H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A5:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328079 SCANS=6540 56.925499 58.0 59.013199 624.0 59.735001 62.0 71.013397 530.0 71.5308 63.0 73.028999 96.0 85.029198 153.0 85.532204 61.0 89.0242 999.0 101.024498 150.0 111.0821 93.0 113.024498 190.0 125.024498 373.0 125.097198 705.0 131.0354 222.0 133.066299 270.0 141.091995 529.0 143.071701 302.0 149.0457 171.0 155.107803 141.0 157.087097 115.0 161.0457 77.0 167.762604 68.0 171.103195 98.0 173.081802 204.0 185.081696 115.0 187.097794 645.0 203.093903 182.0 259.1203 67.0 261.135712 263.0 277.128693 73.0 293.087189 124.0 418.812408 80.0 447.224701 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328080 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328080 SCANS=6541 50.524601 16.0 58.321899 16.0 59.013 300.0 71.0131 276.0 72.016502 24.0 72.620499 19.0 72.992599 43.0 73.028801 119.0 73.216599 20.0 75.008102 223.0 78.958603 24.0 83.013496 31.0 85.029099 47.0 87.008202 209.0 89.023903 715.0 90.027603 20.0 96.9599 50.0 96.969398 36.0 97.029297 39.0 101.024101 802.0 101.027496 30.0 102.027496 27.0 105.019096 999.0 113.0243 264.0 114.027802 23.0 118.050797 116.0 119.034798 297.0 120.163803 21.0 125.024498 35.0 126.016098 22.0 127.1894 20.0 129.019501 64.0 131.035095 91.0 135.0298 437.0 143.034805 174.0 149.009201 26.0 149.045593 73.0 161.045303 113.0 162.725006 23.0 173.045593 25.0 173.242493 24.0 179.056 501.0 180.059692 39.0 191.056 235.0 191.063004 22.0 207.0513 114.0 209.066299 165.0 221.066498 164.0 237.062195 59.0 329.379608 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328081 PEPMASS=403.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328081 SCANS=6542 51.052502 106.0 53.337399 102.0 53.354599 93.0 60.444599 91.0 60.8983 97.0 62.494499 99.0 67.833199 110.0 70.098 91.0 70.583397 98.0 78.958504 140.0 83.049896 766.0 91.9132 166.0 93.848701 124.0 109.029404 406.0 121.029503 718.0 124.751404 118.0 130.9095 104.0 147.045197 177.0 170.465698 116.0 186.169205 113.0 205.087006 521.0 206.090393 164.0 232.223602 125.0 237.1129 170.0 300.998993 163.0 328.128113 127.0 341.605591 132.0 351.43811 130.0 359.113708 163.0 359.149292 235.0 371.113403 153.0 403.138306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328082 PEPMASS=434.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 219.1115 Da; putative annotation: N/A; putative formula: C10H21NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328082 SCANS=6543 58.029099 20.0 71.013298 21.0 74.0065 308.0 74.0243 28.0 78.958702 25.0 79.956902 34.0 87.0084 49.0 87.0448 29.0 88.0401 142.0 96.9599 27.0 96.969398 126.0 110.9851 21.0 112.022697 310.0 112.040398 35.0 113.026001 25.0 114.055901 37.0 115.003601 25.0 116.017601 53.0 128.017593 23.0 128.0354 36.0 130.087296 100.0 131.035004 106.0 133.014297 38.0 143.064896 584.0 143.119003 37.0 144.068405 48.0 145.060699 18.0 146.082596 52.0 154.062302 18.0 171.059799 235.0 171.066803 20.0 172.062195 32.0 187.108704 355.0 188.112305 39.0 201.124496 36.0 215.038895 134.0 215.049194 999.0 215.092804 36.0 216.0336 25.0 216.052795 84.0 216.087601 44.0 217.045303 21.0 217.072006 20.0 217.108398 30.0 217.119507 78.0 218.103394 188.0 219.108002 22.0 231.135101 193.0 232.138504 42.0 247.111893 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328083 PEPMASS=255.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00126 Harmine (delta mass: 43.9818 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328083 SCANS=6544 90.984703 125.0 144.868698 37.0 163.075897 13.0 181.032303 42.0 195.048096 64.0 196.055695 999.0 197.062897 19.0 211.0793 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328084 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 174.0892 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328084 SCANS=6545 57.033699 39.0 59.0131 782.0 60.340698 33.0 61.708698 29.0 65.009201 31.0 71.013298 310.0 73.028999 97.0 80.813202 33.0 81.033997 48.0 85.029099 112.0 89.024002 532.0 99.044998 92.0 101.0242 78.0 111.045097 84.0 113.354202 37.0 131.035004 123.0 131.071396 234.0 136.435699 44.0 149.045395 91.0 160.963898 40.0 191.092499 894.0 245.273605 48.0 323.134888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328085 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxybenzoic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328085 SCANS=6546 79.054001 71.0 79.955399 34.0 81.0327 48.0 81.044502 102.0 82.028297 53.0 82.039597 102.0 83.023598 82.0 84.0187 34.0 84.465103 27.0 86.022797 32.0 91.028702 29.0 93.033302 195.0 95.023903 46.0 96.007896 35.0 97.0392 34.0 100.039101 31.0 105.033096 45.0 106.039902 42.0 107.012299 36.0 107.048897 155.0 108.019897 75.0 108.055496 72.0 109.039299 118.0 110.023003 38.0 121.028 90.0 121.816803 31.0 122.035103 49.0 123.043999 846.0 124.050201 72.0 124.058502 33.0 124.086403 43.0 125.033997 53.0 130.991699 288.0 133.029099 30.0 136.015396 999.0 136.0513 43.0 151.0392 393.0 151.086304 229.0 151.111603 123.0 152.0457 34.0 153.028702 30.0 154.940399 38.0 160.840897 213.0 168.055496 45.0 180.005707 45.0 194.992493 55.0 195.0289 309.0 195.066803 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328086 PEPMASS=445.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.0395 Da; putative annotation: N/A; putative formula: C13H10N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_3NEG:scan:5136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328086 SCANS=6547 53.398102 17.0 54.1143 19.0 58.347 20.0 60.532001 18.0 60.830898 18.0 64.989998 18.0 70.414803 22.0 71.013496 66.0 72.992798 19.0 75.008598 28.0 79.395798 24.0 85.026901 22.0 85.029404 337.0 87.008698 21.0 87.045097 257.0 89.0243 19.0 95.013802 106.0 95.795998 18.0 96.960098 181.0 99.008499 72.0 103.003502 38.0 111.2444 18.0 113.024399 835.0 114.022102 18.0 133.013702 20.0 136.804703 20.0 138.591599 24.0 143.598602 22.0 152.352402 20.0 157.013702 22.0 175.024902 278.0 181.070206 21.0 193.0354 59.0 193.050797 19.0 207.175095 39.0 229.996796 47.0 269.139801 21.0 269.176208 505.0 415.180115 48.0 445.187103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328087 PEPMASS=498.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 349.1162 Da; putative annotation: N/A; putative formula: C17H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328087 SCANS=6548 50.564301 123.0 59.012699 999.0 61.987202 363.0 66.489098 115.0 69.033501 156.0 71.012802 590.0 71.565598 123.0 72.992104 147.0 79.675797 127.0 84.8685 122.0 85.028297 185.0 86.571198 116.0 89.023201 409.0 97.028297 211.0 101.023201 195.0 109.285202 108.0 110.867104 109.0 113.0233 198.0 118.622597 104.0 119.033699 134.0 122.065102 113.0 125.082603 120.0 131.036407 891.0 138.430603 113.0 144.201202 111.0 146.059998 700.0 157.688004 150.0 173.949707 170.0 181.978897 122.0 183.677795 111.0 184.445404 109.0 202.085602 105.0 216.349197 393.0 218.081497 289.0 225.925598 150.0 234.076294 272.0 309.589111 123.0 316.709808 151.0 326.741791 126.0 327.180115 114.0 456.606995 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328088 PEPMASS=519.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 211.0446 Da; putative annotation: N/A; putative formula: C6H16NOP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328088 SCANS=6549 78.959099 24.0 87.0121 228.0 119.036201 81.0 147.031998 49.0 170.048706 230.0 191.020798 94.0 192.025696 38.0 210.024994 59.0 220.087601 20.0 290.09201 92.0 308.106201 999.0 309.100586 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328089 PEPMASS=683.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 180.0682 Da; putative annotation: N/A; putative formula: C4H12N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_H:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328089 SCANS=6550 59.012402 636.0 71.012398 633.0 73.028 314.0 81.033096 21.0 83.012299 65.0 85.028 46.0 87.007401 49.0 89.023003 952.0 95.012398 42.0 97.022202 10.0 97.028099 178.0 101.023003 999.0 113.023003 323.0 115.038803 53.0 119.033699 365.0 125.022797 47.0 131.033798 77.0 143.033997 156.0 149.044205 30.0 161.044601 314.0 179.055405 398.0 221.066406 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328090 PEPMASS=446.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 105.0428 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328090 SCANS=6551 59.016602 39.0 71.014 63.0 73.030098 82.0 74.024696 220.0 83.013802 19.0 85.029404 18.0 89.023903 82.0 97.029602 55.0 101.026398 121.0 104.034897 999.0 113.024399 41.0 115.045197 21.0 124.079597 12.0 128.035904 49.0 128.044006 24.0 143.034698 89.0 145.100403 21.0 149.043396 21.0 161.045197 523.0 165.064499 18.0 179.057098 106.0 183.111298 14.0 198.158997 54.0 201.086105 15.0 209.103302 30.0 210.093796 45.0 221.066406 98.0 227.121994 16.0 239.066696 16.0 242.149506 76.0 242.164398 33.0 243.154495 27.0 244.156601 24.0 257.089111 50.0 258.179199 22.0 266.112091 23.0 314.145599 12.0 324.126007 25.0 338.14621 26.0 341.111908 45.0 372.225494 27.0 381.141907 20.0 402.236115 35.0 428.169403 22.0 428.185608 36.0 446.131592 22.0 446.154694 51.0 446.183502 184.0 446.231293 405.0 446.266388 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328091 PEPMASS=415.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 266.1168 Da; putative annotation: N/A; putative formula: C15H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097064_n:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328091 SCANS=6552 59.012402 951.0 71.012299 365.0 73.027901 214.0 75.007103 96.0 75.813904 93.0 83.049004 99.0 89.023201 947.0 99.007599 290.0 99.0438 170.0 101.023201 273.0 108.0205 176.0 109.028397 687.0 113.0233 271.0 115.038902 178.0 123.043999 144.0 131.034302 144.0 137.023499 172.0 138.0625 100.0 146.416107 124.0 149.044601 380.0 151.039795 112.0 152.010498 999.0 153.018494 567.0 153.054901 470.0 175.096893 663.0 181.049805 118.0 195.063293 269.0 211.098007 233.0 219.061707 453.0 239.054001 146.0 255.126404 131.0 257.029785 109.0 415.126099 780.0 415.237213 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328092 PEPMASS=308.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Gly-Val (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328092 SCANS=6553 50.188599 34.0 57.137199 28.0 63.177101 33.0 70.8993 39.0 70.902603 44.0 71.836502 30.0 87.008698 76.0 88.040497 51.0 90.460999 33.0 115.087997 60.0 116.071503 442.0 128.035004 52.0 129.103302 324.0 146.546799 29.0 150.278305 32.0 155.082703 60.0 162.055801 177.0 178.942902 33.0 209.507599 40.0 228.171494 254.0 256.882507 37.0 264.747711 35.0 272.161407 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328093 PEPMASS=655.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiculisporic acid (delta mass: 328.1884 Da; putative annotation: N/A; putative formula: C17H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_3158:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328093 SCANS=6554 124.016502 13.0 145.012207 19.0 221.191895 23.0 239.202194 491.0 255.195908 122.0 265.181091 425.0 283.192291 306.0 327.183105 999.0 328.183594 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328094 PEPMASS=333.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Thr (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:1_b1t1_blank:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328094 SCANS=6555 65.107101 14.0 74.023804 126.0 85.039703 219.0 91.054398 24.0 111.019302 69.0 128.034302 25.0 160.076294 42.0 164.071396 28.0 175.087997 50.0 196.893707 29.0 203.082108 70.0 216.993103 15.0 221.093002 999.0 230.889404 15.0 233.357498 17.0 248.848007 14.0 251.148193 14.0 265.119598 253.0 302.671692 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328095 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328095 SCANS=6556 57.033798 39.0 59.013199 196.0 71.013397 83.0 72.992599 33.0 75.008301 187.0 85.029198 504.0 86.0327 24.0 87.008499 65.0 89.0242 40.0 95.013702 160.0 96.9599 21.0 99.002701 10.0 99.008698 177.0 101.024101 12.0 103.0037 49.0 113.024597 999.0 114.028 38.0 115.003799 45.0 116.017799 13.0 117.019501 68.0 123.045303 143.0 129.019608 58.0 157.014297 12.0 175.024902 197.0 175.0979 24.0 229.087296 312.0 248.985992 10.0 404.202515 88.0 405.126007 48.0 405.217102 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328096 PEPMASS=384.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 209.1052 Da; putative annotation: N/A; putative formula: C11H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328096 SCANS=6557 56.717999 11.0 57.033901 61.0 59.013 220.0 68.884003 11.0 71.0131 133.0 72.992599 20.0 73.028999 16.0 75.008202 131.0 79.999298 10.0 83.013802 12.0 85.029099 506.0 87.0084 91.0 89.0243 46.0 95.013496 189.0 96.959801 117.0 99.008499 226.0 101.024597 14.0 103.003304 74.0 112.985497 79.0 113.024399 999.0 114.027802 15.0 115.004204 39.0 117.019203 78.0 122.038002 47.0 126.905701 14.0 129.020004 61.0 136.910995 11.0 172.992493 19.0 175.025299 124.0 180.960205 14.0 193.0746 348.0 193.091995 14.0 203.003296 46.0 208.069 12.0 208.0979 325.0 209.102905 12.0 248.901398 23.0 261.758514 11.0 308.337708 11.0 323.243286 11.0 384.129608 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328097 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 352.1004 Da; putative annotation: N/A; putative formula: C13H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328097 SCANS=6558 51.775002 49.0 58.2938 58.0 59.0135 168.0 60.872799 54.0 67.226196 62.0 68.835602 61.0 71.013702 206.0 72.992897 76.0 85.1371 70.0 86.387001 62.0 87.008698 137.0 87.707603 56.0 89.024399 486.0 92.060303 63.0 92.065598 67.0 101.0242 258.0 103.003601 232.0 105.348 64.0 113.0243 292.0 119.034698 115.0 131.035004 85.0 133.014603 94.0 141.019196 311.0 143.034698 304.0 145.0522 63.0 159.029907 126.0 161.046005 191.0 177.039993 103.0 179.056107 263.0 187.024399 165.0 189.088501 121.0 205.037003 89.0 207.050995 182.0 223.045807 999.0 224.436096 65.0 270.637695 75.0 327.998505 71.0 531.157593 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328098 PEPMASS=644.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 469.1222 Da; putative annotation: N/A; putative formula: C26H15N9O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328098 SCANS=6559 57.034199 13.0 59.013599 88.0 71.013702 45.0 72.992996 26.0 75.008598 66.0 85.029404 219.0 87.008598 97.0 89.024399 27.0 95.013603 75.0 99.008698 104.0 101.024399 22.0 103.0037 97.0 113.024399 995.0 115.003601 27.0 115.039902 19.0 117.019203 57.0 125.024002 11.0 129.019302 36.0 131.035004 16.0 133.013794 13.0 139.040298 10.0 143.034897 201.0 148.0401 151.0 157.013901 43.0 175.024704 429.0 193.035004 88.0 218.997299 22.0 231.0513 23.0 277.058014 30.0 301.057892 18.0 306.062988 23.0 319.026306 12.0 319.036591 11.0 319.067108 969.0 324.039307 14.0 324.07251 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328099 PEPMASS=612.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 400.1387 Da; putative annotation: N/A; putative formula: C19H30O3P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328099 SCANS=6560 54.2966 14.0 55.735699 15.0 57.843899 16.0 58.265301 17.0 66.791496 13.0 67.243896 13.0 68.180603 16.0 72.426399 16.0 79.957199 40.0 80.964897 30.0 88.436401 16.0 148.139694 16.0 164.680893 16.0 201.213699 18.0 211.981293 31.0 211.984497 18.0 212.002197 999.0 212.022995 31.0 213.005203 18.0 233.073303 17.0 247.0233 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328100 PEPMASS=757.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 566.2013 Da; putative annotation: N/A; putative formula: C26H18N18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:4057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328100 SCANS=6561 57.033501 71.0 77.691704 61.0 85.028397 999.0 105.607101 54.0 129.018295 175.0 132.865906 48.0 134.268997 49.0 147.0289 132.0 159.775894 50.0 165.700104 54.0 168.965302 56.0 191.018997 651.0 203.962799 47.0 209.029602 522.0 216.081497 57.0 224.908203 52.0 261.360107 56.0 297.708496 60.0 303.496002 150.0 303.5177 77.0 355.067108 202.0 375.98291 57.0 406.90271 57.0 421.183289 55.0 518.325073 58.0 753.074585 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328101 PEPMASS=362.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.1284 Da; putative annotation: N/A; putative formula: C4H13N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328101 SCANS=6562 53.986301 31.0 59.013599 78.0 66.295601 27.0 69.404404 26.0 71.013702 67.0 73.8685 28.0 75.008598 99.0 78.959 33.0 82.833199 29.0 85.029404 355.0 86.0327 77.0 86.241302 35.0 95.013702 130.0 96.016602 39.0 96.632896 28.0 99.008698 108.0 103.003502 93.0 113.024399 999.0 113.032402 37.0 114.027603 459.0 115.003304 49.0 129.019501 52.0 175.024307 219.0 176.028503 149.0 176.791107 28.0 184.184799 31.0 185.118195 561.0 186.121704 910.0 194.044601 58.0 212.995895 33.0 216.028107 63.0 362.159485 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328102 PEPMASS=365.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 12S-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VX1T2:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328102 SCANS=6563 135.117706 24.0 163.113007 26.0 163.149902 11.0 179.107498 185.0 203.181107 39.0 208.110107 66.0 229.195297 18.0 257.227203 229.0 275.238403 29.0 297.244293 24.0 301.217194 268.0 319.22821 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328103 PEPMASS=722.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 402.1684 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328103 SCANS=6564 126.091003 16.0 130.0858 57.0 161.096497 25.0 163.111694 733.0 164.114899 33.0 191.106506 19.0 276.196899 79.0 320.186615 999.0 321.189514 59.0 378.14621 17.0 379.147888 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328104 PEPMASS=400.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D108_NEG:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328104 SCANS=6565 51.094898 75.0 53.528 81.0 60.448601 79.0 61.045898 92.0 62.171398 89.0 64.544296 73.0 69.520599 79.0 73.689201 75.0 75.9925 84.0 84.871902 74.0 93.033798 287.0 99.450401 94.0 117.175598 80.0 118.373199 91.0 122.389999 73.0 123.569603 106.0 129.011993 464.0 133.028595 217.0 143.669601 95.0 158.789093 93.0 192.076508 126.0 206.0271 747.0 223.053696 999.0 243.1129 129.0 286.118286 584.0 308.222595 80.0 320.104401 175.0 364.095306 262.0 381.130493 91.0 399.342285 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328105 PEPMASS=455.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 276.1005 Da; putative annotation: N/A; putative formula: C8H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:7655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328105 SCANS=6566 59.013901 470.0 64.981903 37.0 65.732201 37.0 68.028397 44.0 70.742104 50.0 70.745697 143.0 71.013802 208.0 77.184898 40.0 85.029404 68.0 89.0243 228.0 93.5121 47.0 99.926102 54.0 100.927299 47.0 101.024597 152.0 113.0243 83.0 119.035004 92.0 139.387695 53.0 161.024597 105.0 167.683502 45.0 171.182098 48.0 173.060303 68.0 175.039597 55.0 181.928604 41.0 183.540695 48.0 185.024796 74.0 185.965103 45.0 189.019196 295.0 215.071198 110.0 216.079697 54.0 221.045898 83.0 236.679703 48.0 243.065399 219.0 260.068604 53.0 261.077087 70.0 275.092896 335.0 276.096588 67.0 293.104004 156.0 455.155701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328106 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F7:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328106 SCANS=6567 121.065697 17.0 125.096901 10.0 177.091995 14.0 188.101395 12.0 191.107193 11.0 299.165497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328107 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 144.0784 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run181:scan:2395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328107 SCANS=6568 83.050201 52.0 101.024399 17.0 109.029503 24.0 111.045197 115.0 112.985703 16.0 113.024498 17.0 121.029602 19.0 123.045197 290.0 137.024506 91.0 145.029602 27.0 155.035004 198.0 161.024399 12.0 161.0457 92.0 202.078796 115.0 202.095993 21.0 202.100601 16.0 273.098114 17.0 285.098114 116.0 317.088013 51.0 423.129791 999.0 423.155701 14.0 469.135315 57.0 521.239319 53.0 567.151672 28.0 567.223999 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328108 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328108 SCANS=6569 59.0135 148.0 71.013496 90.0 85.029198 11.0 89.024101 282.0 101.024101 101.0 113.0242 91.0 119.034798 166.0 121.029297 32.0 123.044899 477.0 125.0242 26.0 131.034805 25.0 143.034805 56.0 149.045303 20.0 153.019196 48.0 161.045395 106.0 167.034897 30.0 168.042603 38.0 169.014099 100.0 169.039902 11.0 169.050507 26.0 179.056 999.0 202.078796 41.0 225.061798 35.0 285.098511 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328109 PEPMASS=230.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 83.9522 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328109 SCANS=6570 57.0331 33.0 61.987 95.0 85.028099 140.0 87.007401 252.0 101.023102 20.0 103.038902 21.0 129.018097 57.0 142.965103 20.0 146.964493 27.0 147.028793 999.0 160.975494 27.0 170.960403 85.0 188.970993 167.0 202.986603 33.0 229.025299 14.0 230.981705 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328110 PEPMASS=335.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 142.0092 Da; putative annotation: N/A; putative formula: C6H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328110 SCANS=6571 56.935699 140.0 59.012402 938.0 65.694603 143.0 71.012398 579.0 72.991699 977.0 73.028 288.0 75.0075 227.0 78.587196 133.0 85.027901 779.0 86.989197 380.0 87.007202 194.0 87.988899 154.0 89.023201 328.0 95.012703 184.0 97.027802 151.0 99.007202 248.0 101.023201 305.0 103.021103 375.0 113.023003 895.0 123.007698 999.0 125.022598 301.0 131.016006 817.0 131.032898 171.0 137.022995 439.0 139.001495 184.0 157.913101 154.0 159.011093 776.0 173.244995 171.0 193.035095 242.0 212.694901 143.0 255.086899 539.0 255.345596 175.0 328.966614 189.0 335.042694 985.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328111 PEPMASS=593.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 282.0956 Da; putative annotation: N/A; putative formula: C13H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:8846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328111 SCANS=6572 52.266399 36.0 55.305302 34.0 59.737301 41.0 60.041901 35.0 62.8708 35.0 67.526199 33.0 67.605103 35.0 71.013199 84.0 76.536102 34.0 83.049698 213.0 84.162498 34.0 86.862503 36.0 89.024002 43.0 90.709702 35.0 93.034203 48.0 93.959702 43.0 96.321404 38.0 101.024399 45.0 101.444199 39.0 112.985603 132.0 121.029297 287.0 138.455505 42.0 162.112595 43.0 165.055496 42.0 169.014206 157.0 188.309296 45.0 189.091995 147.0 194.496597 41.0 205.086807 410.0 206.0896 49.0 233.051605 40.0 300.99939 82.0 303.225098 43.0 311.128815 999.0 312.131989 303.0 380.797211 46.0 384.98819 56.0 406.369385 45.0 449.040314 45.0 476.201996 68.0 479.927185 45.0 592.801819 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328112 PEPMASS=611.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0972 Da; putative annotation: N/A; putative formula: C21H16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:11136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328112 SCANS=6573 59.013199 17.0 71.013199 17.0 83.049797 188.0 84.053101 11.0 89.024101 20.0 91.913498 11.0 93.034302 36.0 101.0242 13.0 101.0606 57.0 109.029404 40.0 115.076401 56.0 121.029404 220.0 122.0327 13.0 189.091797 62.0 205.0867 380.0 206.089996 52.0 217.086502 12.0 309.113495 10.0 311.128693 999.0 312.132111 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328113 PEPMASS=649.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 308.2339 Da; putative annotation: N/A; putative formula: C19H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:13307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328113 SCANS=6574 58.150799 123.0 59.0131 372.0 62.653 125.0 62.985001 153.0 71.013199 309.0 73.367599 169.0 84.748802 137.0 87.008301 269.0 89.024002 743.0 89.868896 151.0 93.371201 139.0 96.921303 128.0 99.163803 152.0 101.024101 159.0 113.024399 381.0 115.9207 266.0 119.035004 415.0 120.407204 150.0 124.432999 167.0 128.087402 214.0 130.944107 359.0 148.020096 146.0 166.148697 160.0 177.109604 152.0 197.165802 143.0 198.202103 133.0 206.037704 167.0 209.037201 140.0 279.232697 999.0 280.236115 214.0 285.132599 198.0 341.109009 224.0 449.421692 170.0 461.708313 154.0 466.781799 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328114 PEPMASS=358.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 167.0686 Da; putative annotation: N/A; putative formula: C7H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_24:scan:5629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328114 SCANS=6575 57.0336 40.0 59.012798 31.0 70.028801 40.0 71.012703 48.0 72.991898 16.0 75.007698 17.0 83.012802 21.0 84.020599 26.0 85.028397 999.0 85.0345 18.0 85.042801 16.0 89.0233 22.0 96.008003 187.0 101.023499 22.0 102.054802 77.0 103.002998 16.0 109.016098 16.0 111.007698 43.0 112.075798 77.0 113.0345 263.0 114.0187 16.0 115.0028 38.0 128.026001 19.0 128.034195 942.0 129.018204 108.0 131.045502 26.0 138.054794 44.0 145.097397 25.0 146.0448 465.0 147.0289 197.0 155.046295 15.0 156.065506 84.0 167.033005 48.0 171.0056 19.0 173.008301 30.0 182.045197 93.0 185.056107 21.0 187.083496 26.0 191.018799 258.0 200.055496 160.0 209.029297 185.0 225.086502 26.0 226.009201 21.0 226.034897 643.0 227.039398 26.0 244.045395 124.0 340.077698 36.0 341.180389 15.0 357.102295 53.0 358.086487 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328115 PEPMASS=923.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A3 (delta mass: 462.131 Da; putative annotation: N/A; putative formula: C18H26N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8305:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328115 SCANS=6576 93.033798 24.0 101.023903 12.0 137.0233 425.0 179.033905 84.0 209.045303 29.0 239.055206 103.0 281.066315 96.0 299.075897 37.0 461.129913 999.0 462.134094 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328116 PEPMASS=927.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psychotrine (delta mass: 464.2966 Da; putative annotation: N/A; putative formula: C28H48O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_RG2_01_8388:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328116 SCANS=6577 148.016205 22.0 161.047607 38.0 173.061996 30.0 175.060394 99.0 176.069199 19.0 188.038498 13.0 190.087006 14.0 194.060699 17.0 200.076706 70.0 205.038101 51.0 225.468796 25.0 230.558197 23.0 333.076813 16.0 419.278687 21.0 433.224091 36.0 447.228607 98.0 448.235199 553.0 449.253906 12.0 451.612488 12.0 463.260986 999.0 463.437408 21.0 464.265503 111.0 678.030212 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328117 PEPMASS=845.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of deferrioxamine E (delta mass: 246.1 Da; putative annotation: N/A; putative formula: C15H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328117 SCANS=6578 98.022003 101.0 98.022903 160.0 98.023804 166.0 98.024803 109.0 98.025703 54.0 155.116394 55.0 155.118195 74.0 155.119995 58.0 163.086899 50.0 179.079498 47.0 179.081696 57.0 181.089996 81.0 181.092407 270.0 181.094696 496.0 181.097 700.0 181.099304 603.0 181.101593 366.0 181.103897 148.0 199.098099 56.0 199.1008 217.0 199.103394 530.0 199.106094 869.0 199.108795 991.0 199.111404 694.0 199.114105 374.0 199.116806 115.0 217.110596 92.0 217.113693 218.0 217.116699 355.0 217.119705 396.0 217.122803 273.0 217.125793 143.0 399.199707 83.0 399.207306 285.0 399.214905 546.0 399.222412 804.0 399.230011 737.0 399.23761 459.0 399.245087 202.0 399.252686 56.0 417.233093 53.0 417.241211 46.0 599.291016 75.0 599.304871 276.0 599.318787 601.0 599.332703 952.0 599.346619 999.0 599.360474 663.0 599.374512 336.0 599.388428 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328118 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:9871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328118 SCANS=6579 57.033798 15.0 59.0131 15.0 81.033997 24.0 81.111504 13.0 83.049797 284.0 84.053101 17.0 89.024002 13.0 90.206703 15.0 91.913101 12.0 96.096497 14.0 99.044998 120.0 109.029404 90.0 111.267197 14.0 115.920799 18.0 121.029404 388.0 122.032898 37.0 129.019302 15.0 130.944107 26.0 132.764801 13.0 135.045303 20.0 147.044998 80.0 152.011795 24.0 161.024307 25.0 165.055603 146.0 169.014206 51.0 175.039795 16.0 175.131302 14.0 179.064606 13.0 179.071106 79.0 181.163605 14.0 182.348602 14.0 187.076508 20.0 189.055496 30.0 203.072495 13.0 205.086807 946.0 206.090302 135.0 217.086807 39.0 225.777496 14.0 232.521698 16.0 300.999298 38.0 327.123688 999.0 328.127106 233.0 329.128601 17.0 339.123901 52.0 362.145813 14.0 415.828796 15.0 441.903198 16.0 454.088013 17.0 485.350403 15.0 486.900299 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328119 PEPMASS=386.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.4911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328119 SCANS=6580 59.012402 437.0 61.9869 18.0 66.204498 11.0 66.206299 41.0 71.012199 45.0 73.028198 15.0 88.0392 19.0 89.022797 215.0 101.022903 129.0 113.0233 34.0 119.033401 68.0 131.033493 21.0 132.065399 65.0 141.016006 466.0 143.033905 41.0 144.065903 71.0 161.0448 56.0 179.055603 249.0 223.018799 24.0 242.043594 17.0 260.247406 20.0 265.21759 23.0 277.218292 19.0 278.221191 33.0 279.232086 380.0 281.248291 104.0 282.252686 548.0 283.244812 25.0 283.265198 838.0 303.232086 20.0 304.236206 220.0 326.271393 48.0 327.231995 62.0 341.108185 999.0 343.173096 24.0 368.281006 21.0 386.19809 15.0 386.238586 59.0 386.291809 510.0 386.313293 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328120 PEPMASS=735.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 390.1072 Da; putative annotation: N/A; putative formula: C19H22N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328120 SCANS=6581 57.0331 52.0 71.308899 40.0 72.295799 42.0 85.750397 33.0 87.626198 34.0 121.028503 157.0 139.5961 34.0 146.779495 41.0 165.054703 948.0 165.067795 65.0 165.1828 32.0 179.070694 428.0 187.037292 53.0 201.053207 120.0 204.344299 37.0 223.097305 55.0 228.390701 32.0 316.493896 50.0 331.05661 66.0 345.071411 69.0 345.134613 999.0 346.136993 56.0 367.11499 289.0 369.092896 67.0 389.098694 110.0 494.985291 46.0 580.048584 44.0 695.043579 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328121 PEPMASS=461.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 45.9707 Da; putative annotation: N/A; putative formula: H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS3_neg:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328121 SCANS=6582 85.029198 14.0 89.0242 98.0 101.0242 65.0 113.024597 21.0 119.035004 33.0 131.035004 43.0 149.045502 395.0 150.048401 20.0 161.045395 20.0 179.056198 73.0 191.056 47.0 221.066406 55.0 251.077194 48.0 283.118988 40.0 293.087494 12.0 311.098999 32.0 415.161011 999.0 416.164215 212.0 417.166901 37.0 461.165497 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328122 PEPMASS=571.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 392.2586 Da; putative annotation: N/A; putative formula: C16H38N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328122 SCANS=6583 56.116299 14.0 58.3694 20.0 59.012402 201.0 62.804901 16.0 71.012398 247.0 71.532898 15.0 80.963799 83.0 89.023003 999.0 92.655502 31.0 92.661003 148.0 96.9589 30.0 101.023201 125.0 113.023102 94.0 119.033897 77.0 131.034103 115.0 149.044495 206.0 155.701904 19.0 167.388199 16.0 184.740997 17.0 313.108185 27.0 375.207001 27.0 375.254791 664.0 391.249115 40.0 393.265503 111.0 409.26059 273.0 412.651398 20.0 481.583008 20.0 487.239197 37.0 525.18811 32.0 525.308777 819.0 571.183899 55.0 571.31781 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328123 PEPMASS=651.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 310.2527 Da; putative annotation: N/A; putative formula: C20H30N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328123 SCANS=6584 67.601501 29.0 67.601997 24.0 87.008698 25.0 89.0243 27.0 89.025101 21.0 113.023003 26.0 113.024101 38.0 113.025299 34.0 161.042999 25.0 161.044998 34.0 161.046906 27.0 179.050903 25.0 179.053207 45.0 179.055405 59.0 179.057693 47.0 179.059998 27.0 281.235809 33.0 281.240295 92.0 281.244812 156.0 281.249207 193.0 281.253693 143.0 281.258087 80.0 281.262604 24.0 323.082489 41.0 323.088013 113.0 323.093506 191.0 323.098999 232.0 323.104492 171.0 323.109985 96.0 323.115509 30.0 341.084595 41.0 341.090607 142.0 341.096497 432.0 341.102509 752.0 341.10849 999.0 341.114502 799.0 341.120514 471.0 341.126404 165.0 341.132385 42.0 342.102203 34.0 342.108185 54.0 342.114197 59.0 342.120209 39.0 605.326477 47.0 605.340576 81.0 605.354797 106.0 605.368896 83.0 605.383118 49.0 606.346008 22.0 606.360229 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328124 PEPMASS=741.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 400.1539 Da; putative annotation: N/A; putative formula: C15H26N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328124 SCANS=6585 50.258999 31.0 55.237499 37.0 59.012402 364.0 62.0756 37.0 71.012398 459.0 78.138199 44.0 83.012398 65.0 85.027901 174.0 87.007301 969.0 89.023102 459.0 99.0075 141.0 99.080002 148.0 101.023102 318.0 113.023102 413.0 113.095497 45.0 115.490303 45.0 119.0336 171.0 123.922302 43.0 125.022903 114.0 125.095901 170.0 126.516296 41.0 143.033997 227.0 143.553207 47.0 145.085907 609.0 151.038895 125.0 161.044693 188.0 165.054993 153.0 166.026993 56.0 179.056396 70.0 181.050598 212.0 185.081497 54.0 187.096893 999.0 187.112503 78.0 195.065796 132.0 221.066803 70.0 271.098297 293.0 287.085693 50.0 289.55191 46.0 301.109314 55.0 323.098907 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328125 PEPMASS=440.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 265.0538 Da; putative annotation: N/A; putative formula: C9H16NO4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC26:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328125 SCANS=6586 56.271702 16.0 56.397301 18.0 57.033001 28.0 59.012299 159.0 71.012199 186.0 73.028198 37.0 75.007301 115.0 85.027901 484.0 87.007698 82.0 89.023102 42.0 91.908401 42.0 92.926903 78.0 95.012398 140.0 99.007202 196.0 100.011398 22.0 103.002602 89.0 104.883904 17.0 113.023102 999.0 114.026802 71.0 115.002602 29.0 117.018303 94.0 129.018707 74.0 138.231201 18.0 146.866104 24.0 160.842407 21.0 162.838898 42.0 175.024002 380.0 175.036697 25.0 225.070206 34.0 263.042786 365.0 264.047913 75.0 265.040588 37.0 270.799988 25.0 343.998413 44.0 400.675995 20.0 403.000305 19.0 403.118408 160.0 439.075409 690.0 440.080505 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328126 PEPMASS=360.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 185.9993 Da; putative annotation: N/A; putative formula: C8H10O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328126 SCANS=6587 79.956398 79.0 80.964302 38.0 96.959099 23.0 130.065506 999.0 170.003494 23.0 174.055496 553.0 185.999405 15.0 221.391098 15.0 236.1082 26.0 272.173798 17.0 280.071991 11.0 280.102295 10.0 316.065002 101.0 316.163605 23.0 316.199799 12.0 360.055511 301.0 360.097412 12.0 360.149902 22.0 360.189789 18.0 360.228088 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328127 PEPMASS=971.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 34:1 (delta mass: 136.3378 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:HY1-2-2:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328127 SCANS=6588 140.425995 22.0 151.942505 24.0 158.047104 24.0 168.027405 23.0 186.038605 29.0 186.533997 26.0 198.628601 23.0 241.012405 85.0 247.108704 25.0 253.217697 47.0 255.233597 64.0 281.24881 227.0 303.448914 59.0 358.978912 22.0 391.225006 44.0 400.4375 29.0 417.24231 33.0 423.836487 24.0 475.088898 25.0 539.252014 23.0 553.279724 45.0 579.294617 39.0 696.916626 34.0 716.972717 28.0 742.53949 26.0 744.552979 38.0 761.828003 32.0 771.881897 25.0 835.535706 999.0 888.516479 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328128 PEPMASS=558.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 396.9913 Da; putative annotation: N/A; putative formula: C12H11N7OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328128 SCANS=6589 57.033199 235.0 59.012501 80.0 61.987 246.0 71.012604 71.0 73.028198 25.0 83.012497 21.0 99.044098 344.0 101.023399 120.0 113.0233 59.0 123.043999 49.0 125.023102 71.0 143.033401 48.0 144.960297 163.0 161.0439 999.0 188.949799 316.0 194.983994 31.0 202.965393 34.0 203.054306 20.0 224.993607 27.0 230.959396 15.0 233.064499 62.0 263.074799 103.0 305.084686 246.0 351.00061 17.0 495.042114 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328129 PEPMASS=365.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 57.9591 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_08:scan:4617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328129 SCANS=6590 50.089802 106.0 57.035198 82.0 108.682899 55.0 112.985703 87.0 161.024094 999.0 168.468002 67.0 178.267899 61.0 179.939697 65.0 205.157394 60.0 207.396393 60.0 250.043594 99.0 250.070404 219.0 307.096405 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328130 PEPMASS=471.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 327.13 Da; putative annotation: N/A; putative formula: C12H21N7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328130 SCANS=6591 61.987701 91.0 100.076698 39.0 116.059502 12.0 144.052994 999.0 145.056396 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328131 PEPMASS=350.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanine - 40.0 eV (delta mass: 200.0301 Da; putative annotation: N/A; putative formula: C5H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_200_400:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328131 SCANS=6592 55.810799 56.0 62.3507 52.0 63.506901 57.0 65.998398 278.0 66.009697 999.0 75.786301 59.0 83.573502 56.0 95.904503 63.0 99.439796 62.0 99.925797 135.0 107.035896 103.0 108.020103 119.0 126.030701 488.0 133.0159 920.0 143.190903 74.0 150.042099 750.0 262.36441 60.0 271.466003 71.0 282.083313 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328132 PEPMASS=208.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:18-1:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328132 SCANS=6593 51.568298 17.0 68.884499 14.0 71.586899 17.0 84.068398 15.0 92.263496 17.0 92.928101 171.0 93.0345 76.0 129.956406 17.0 134.899796 15.0 148.039993 114.0 149.048492 87.0 164.072006 999.0 208.015594 124.0 208.061707 928.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328133 PEPMASS=152.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 42.009 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:2146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328133 SCANS=6594 41.9972 66.0 43.013401 28.0 45.9925 66.0 51.576599 28.0 53.001301 28.0 58.026299 166.0 59.009998 28.0 59.9921 28.0 61.988602 33.0 62.978401 28.0 65.013298 33.0 65.767899 28.0 66.008598 33.0 67.032204 28.0 71.9842 28.0 76.967102 28.0 78.047302 28.0 79.024902 28.0 80.033897 327.0 81.041603 501.0 82.035301 28.0 82.910797 28.0 83.358002 28.0 83.797401 28.0 93.041 28.0 93.973198 28.0 96.992996 28.0 105.032799 28.0 108.041298 33.0 109.026703 28.0 109.732201 33.0 110.0681 999.0 111.522301 28.0 111.805901 28.0 112.088402 28.0 112.328102 28.0 112.5606 28.0 114.513298 28.0 121.023598 28.0 122.033798 66.0 123.027901 28.0 134.017395 28.0 135.047607 28.0 151.027802 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328134 PEPMASS=384.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 229.889 Da; putative annotation: N/A; putative formula: H-2N4O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328134 SCANS=6595 54.034199 15.0 57.457401 13.0 64.006302 24.0 65.014 31.0 65.9981 999.0 79.0299 485.0 80.868202 12.0 87.056198 20.0 88.980103 14.0 92.9198 17.0 97.0168 44.0 98.024696 47.0 99.036499 13.0 99.926003 13.0 104.745102 14.0 108.032898 22.0 110.0121 17.0 112.985397 152.0 121.040604 16.0 123.020103 14.0 125.0355 161.0 135.019806 55.0 136.027603 126.0 140.022598 185.0 151.051193 22.0 155.046097 937.0 163.015106 26.0 163.050003 13.0 164.022507 116.0 172.012207 17.0 179.046097 149.0 184.027802 31.0 189.603104 14.0 199.5466 17.0 210.973999 28.0 217.607498 14.0 253.077805 16.0 341.248413 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328135 PEPMASS=683.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 522.1352 Da; putative annotation: N/A; putative formula: C17H31O16P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328135 SCANS=6596 71.014099 806.0 72.9935 27.0 73.029701 183.0 78.903999 24.0 82.382103 24.0 83.014297 125.0 85.029999 262.0 86.727203 28.0 87.009399 173.0 89.0196 42.0 89.025002 898.0 95.014702 133.0 97.030296 200.0 99.009903 49.0 101.025398 999.0 103.695503 27.0 109.482803 25.0 113.025803 922.0 119.035797 305.0 125.024803 48.0 131.035202 64.0 131.323105 26.0 141.524902 24.0 143.034698 221.0 144.198898 29.0 161.044601 602.0 179.054306 450.0 221.065796 997.0 248.765396 29.0 263.077911 50.0 277.312408 31.0 323.098297 168.0 441.345703 32.0 467.14151 46.0 647.203003 834.0 683.176575 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328136 PEPMASS=395.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 244.0557 Da; putative annotation: N/A; putative formula: C6H8N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328136 SCANS=6597 53.503899 188.0 53.986599 163.0 59.012199 969.0 71.012299 826.0 81.418701 181.0 89.022797 425.0 89.937698 166.0 101.022903 280.0 117.351997 201.0 151.059402 323.0 219.747894 206.0 228.818695 191.0 230.246994 181.0 313.114288 999.0 359.842407 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328137 PEPMASS=486.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 296.0904 Da; putative annotation: N/A; putative formula: C15H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328137 SCANS=6598 59.0158 66.0 116.044601 93.0 128.049896 49.0 144.042801 439.0 146.059494 999.0 171.098801 56.0 172.041107 339.0 190.045105 252.0 190.055801 193.0 193.046295 180.0 208.095993 155.0 212.067001 63.0 214.065598 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328138 PEPMASS=521.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 328.1025 Da; putative annotation: N/A; putative formula: C13H20N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328138 SCANS=6599 59.012501 38.0 71.012604 16.0 72.9916 22.0 78.957497 13.0 85.028099 17.0 89.0233 15.0 91.8004 30.0 101.022903 17.0 109.028099 60.0 113.023399 12.0 119.048798 13.0 121.028099 15.0 123.0438 11.0 133.028397 23.0 134.035995 28.0 135.044006 52.0 137.0233 53.0 139.0392 19.0 147.044693 13.0 151.038895 25.0 161.0233 147.0 163.0392 27.0 178.026398 10.0 179.034302 27.0 192.042007 20.0 193.012695 12.0 193.049698 999.0 194.053604 12.0 203.758698 10.0 253.050293 135.0 253.072296 62.0 255.065704 12.0 266.059204 13.0 279.067505 14.0 283.060211 11.0 323.053711 10.0 327.086487 20.0 359.113403 13.0 521.20459 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328139 PEPMASS=337.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 188.0105 Da; putative annotation: N/A; putative formula: C10H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328139 SCANS=6600 59.014099 271.0 61.0107 24.0 71.014198 169.0 73.0299 109.0 83.014198 17.0 85.029602 49.0 87.009598 14.0 89.024803 275.0 91.029503 13.0 101.025002 194.0 101.032898 13.0 103.040298 59.0 113.025101 122.0 119.035599 69.0 131.022995 15.0 131.035706 411.0 133.040802 15.0 133.0513 63.0 135.0672 20.0 143.035706 20.0 146.736298 13.0 149.030502 20.0 149.034103 16.0 149.046295 999.0 150.049896 49.0 151.050903 122.0 159.031097 15.0 159.067398 18.0 161.046402 123.0 165.041199 15.0 173.028305 20.0 176.022202 18.0 191.037506 78.0 207.014893 53.0 207.067703 13.0 207.088898 33.0 210.973907 18.0 222.974701 13.0 224.953598 24.0 252.984207 17.0 265.093597 74.0 267.972504 18.0 271.1362 13.0 277.057312 18.0 278.966797 12.0 279.063812 32.0 293.089386 388.0 295.965302 19.0 297.832306 12.0 321.120392 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328140 PEPMASS=473.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.0897 Da; putative annotation: N/A; putative formula: C10H20N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A10:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328140 SCANS=6601 50.872799 61.0 59.0131 293.0 67.481499 67.0 71.013496 109.0 89.0243 280.0 89.614502 76.0 99.008904 72.0 101.024399 122.0 103.003304 74.0 113.024101 107.0 120.022797 66.0 144.629303 74.0 170.468704 75.0 174.248306 88.0 182.276306 97.0 311.092896 999.0 311.126495 141.0 323.907288 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328141 PEPMASS=967.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 484.2798 Da; putative annotation: N/A; putative formula: C25H36N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:5433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328141 SCANS=6602 53.696899 31.0 78.959099 13.0 152.996002 152.0 227.032501 53.0 245.043106 14.0 255.233093 999.0 483.272614 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328142 PEPMASS=423.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 210.1385 Da; putative annotation: N/A; putative formula: C10H19N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089765:B4:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328142 SCANS=6603 110.060997 51.0 114.056099 33.0 116.071503 128.0 142.050995 16.0 152.070999 33.0 152.108002 23.0 153.066895 35.0 169.134705 233.0 170.138107 13.0 174.956207 22.0 209.129898 91.0 213.124802 999.0 214.128403 63.0 218.982101 24.0 225.197098 11.0 226.156601 83.0 227.140198 16.0 270.146301 66.0 280.203613 13.0 282.220215 29.0 306.184387 18.0 379.271698 21.0 423.26239 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328143 PEPMASS=447.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 268.2045 Da; putative annotation: N/A; putative formula: C16H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093748:WE:scan:10295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328143 SCANS=6604 50.354 24.0 56.918201 35.0 59.013802 273.0 64.0457 31.0 69.700104 145.0 71.013802 81.0 78.959198 34.0 80.403198 32.0 83.013702 31.0 89.024399 87.0 99.925697 30.0 100.229401 28.0 101.024399 106.0 103.920197 31.0 113.024498 54.0 119.035301 31.0 121.567902 31.0 145.4702 38.0 181.319 31.0 184.915695 28.0 196.594193 35.0 202.314896 33.0 218.2379 36.0 221.8302 35.0 234.837296 36.0 285.207611 223.0 386.112213 31.0 431.755493 38.0 447.26059 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328144 PEPMASS=653.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 336.2316 Da; putative annotation: Prostaglandin E1; putative formula: C20H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328144 SCANS=6605 78.918404 13.0 113.097603 11.0 191.144104 30.0 209.118698 16.0 219.175598 60.0 221.119202 18.0 223.134399 64.0 235.134094 92.0 245.190903 11.0 271.207001 12.0 273.222809 355.0 299.201111 18.0 317.212799 999.0 335.223206 46.0 653.443604 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328145 PEPMASS=723.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 574.1754 Da; putative annotation: 1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl)hexitol; putative formula: C28H30O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328145 SCANS=6606 55.977001 191.0 59.013 271.0 64.695999 227.0 68.470299 197.0 71.012802 222.0 73.028297 316.0 85.028702 215.0 87.324898 209.0 89.0233 609.0 89.855698 192.0 101.023598 299.0 113.023598 551.0 131.034103 999.0 131.413803 198.0 149.044495 502.0 191.056595 241.0 224.055206 311.0 242.065308 256.0 306.215088 321.0 378.34079 217.0 693.361816 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328146 PEPMASS=426.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 251.0795 Da; putative annotation: N/A; putative formula: C12H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328146 SCANS=6607 55.0186 10.0 57.034302 21.0 59.013699 116.0 71.013802 92.0 72.992897 21.0 75.008698 74.0 85.029404 378.0 87.008598 38.0 89.024399 34.0 95.013702 125.0 99.008797 127.0 100.003998 962.0 103.0037 84.0 113.024399 999.0 113.0327 14.0 115.003601 42.0 117.019203 80.0 129.019394 71.0 134.037201 41.0 149.060806 399.0 149.072998 17.0 157.014496 29.0 175.024994 199.0 175.040298 53.0 206.082901 15.0 209.044693 12.0 242.013504 36.0 250.045593 14.0 250.072006 412.0 250.144196 15.0 259.895386 11.0 412.966187 10.0 426.106293 31.0 426.17981 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328147 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328147 SCANS=6608 51.632301 11.0 57.0341 16.0 57.3302 11.0 59.013599 127.0 64.916496 12.0 67.659401 12.0 71.013802 95.0 72.992798 24.0 73.029099 21.0 75.008698 92.0 78.579002 12.0 85.029503 257.0 87.008499 41.0 89.024101 21.0 95.014 88.0 97.029198 40.0 99.008698 129.0 101.023804 15.0 103.003799 88.0 113.024399 999.0 113.030998 11.0 113.0327 25.0 115.003098 43.0 117.019402 71.0 118.9506 13.0 129.018799 43.0 130.086899 14.0 131.035507 15.0 135.044907 136.0 137.060699 167.0 139.924103 11.0 153.910797 15.0 157.013596 30.0 165.056793 14.0 175.024704 310.0 175.039597 12.0 191.070999 19.0 193.035797 25.0 207.065903 36.0 208.070908 18.0 209.027603 22.0 209.046997 22.0 209.082001 939.0 267.098907 119.0 305.068115 23.0 339.067291 13.0 341.147095 33.0 385.071014 17.0 385.113586 513.0 385.157715 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328148 PEPMASS=1540.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthorhamnin (delta mass: 771.2151 Da; putative annotation: N/A; putative formula: C24H45N5O19S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3056:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328148 SCANS=6609 230.014999 10.0 243.046005 24.0 255.029602 23.0 271.0242 56.0 284.033508 51.0 285.03891 13.0 287.072998 23.0 299.014496 261.0 300.02301 86.0 313.028015 13.0 313.873901 12.0 314.044006 999.0 314.109009 17.0 315.047089 284.0 316.054199 19.0 327.038513 14.0 423.074188 10.0 471.083099 13.0 501.056885 13.0 503.103485 12.0 630.113525 13.0 721.103516 14.0 740.200073 10.0 769.215271 534.0 770.231384 175.0 771.229126 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328149 PEPMASS=979.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 637.9911 Da; putative annotation: N/A; putative formula: C32H18N2O3S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328149 SCANS=6610 71.012497 94.0 78.957703 122.0 84.989197 31.0 87.532997 25.0 89.023003 249.0 97.718697 40.0 101.023102 113.0 104.019897 21.0 113.023499 95.0 119.033699 133.0 141.016296 489.0 142.019104 26.0 143.034195 75.0 152.9944 317.0 161.045105 71.0 179.056 337.0 189.988693 24.0 217.002502 46.0 255.232407 138.0 281.248291 286.0 282.253113 45.0 283.242889 43.0 283.265503 293.0 284.247101 43.0 303.23291 354.0 304.236694 31.0 305.250885 25.0 327.23291 247.0 328.237 38.0 329.950012 24.0 331.264313 29.0 335.164307 48.0 341.108795 999.0 342.111786 98.0 349.178711 22.0 417.240906 48.0 419.257507 363.0 420.260406 41.0 437.267487 172.0 463.224487 48.0 467.26001 24.0 480.312195 26.0 549.357483 207.0 550.359985 40.0 636.387085 36.0 747.49762 316.0 748.49823 98.0 834.526672 92.0 880.969421 21.0 978.736816 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328150 PEPMASS=308.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 159.8609 Da; putative annotation: N/A; putative formula: S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328150 SCANS=6611 59.012798 762.0 61.987099 159.0 63.198799 78.0 69.033401 163.0 71.012802 482.0 75.007698 264.0 85.028603 123.0 87.007797 176.0 89.023399 999.0 93.899101 71.0 97.028397 449.0 101.023102 209.0 104.034302 132.0 113.023399 164.0 115.920097 83.0 126.908401 74.0 129.018204 275.0 131.033798 222.0 141.018402 286.0 146.045197 133.0 146.081894 316.0 146.960403 159.0 149.044205 85.0 159.0289 110.0 168.754303 110.0 174.954407 386.0 177.039795 148.0 178.948303 326.0 191.056702 117.0 309.045013 126.0 309.080994 634.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328151 PEPMASS=587.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 276.121 Da; putative annotation: N/A; putative formula: C12H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:11127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328151 SCANS=6612 59.013401 22.0 71.013298 12.0 83.050003 370.0 84.053299 21.0 91.913696 12.0 93.0345 74.0 109.029602 50.0 112.985802 31.0 113.060997 28.0 121.029602 378.0 122.032997 27.0 127.0765 50.0 135.081406 17.0 137.060699 19.0 189.092102 97.0 190.095398 13.0 197.118301 14.0 205.086899 523.0 206.090195 54.0 249.149704 12.0 253.092407 12.0 305.1763 22.0 311.128815 999.0 312.132294 228.0 313.13559 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328152 PEPMASS=561.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside N (delta mass: 84.0211 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:11354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328152 SCANS=6613 54.301498 27.0 59.013199 525.0 61.987701 49.0 68.463699 26.0 69.033798 27.0 70.017097 30.0 70.4422 29.0 71.013298 646.0 73.028999 136.0 80.425201 27.0 83.013298 34.0 85.029099 180.0 87.0084 58.0 87.263802 28.0 89.024101 999.0 91.914497 39.0 94.242302 26.0 99.008698 64.0 101.0242 846.0 102.027603 45.0 103.533897 26.0 112.985603 315.0 113.024399 408.0 119.034897 417.0 122.925102 27.0 125.024399 229.0 131.034805 101.0 143.034698 139.0 144.823303 27.0 149.045593 40.0 150.032196 34.0 159.029694 33.0 161.045502 318.0 165.055801 196.0 169.014099 226.0 170.017593 40.0 179.056 602.0 180.059204 50.0 195.066193 85.0 221.066803 175.0 249.100204 31.0 252.188599 33.0 284.029297 35.0 300.999115 54.0 306.091095 38.0 306.247894 32.0 315.766205 29.0 321.113312 109.0 354.005493 29.0 399.691406 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328153 PEPMASS=561.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 250.1049 Da; putative annotation: N/A; putative formula: C10H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328153 SCANS=6614 54.674198 16.0 59.013302 158.0 67.755096 17.0 71.013496 136.0 73.028999 55.0 74.539597 16.0 83.050003 354.0 85.029198 33.0 87.044899 50.0 89.0242 165.0 91.912003 35.0 91.914902 28.0 93.034401 71.0 95.013603 21.0 98.7789 16.0 101.0243 121.0 101.060799 65.0 109.029404 46.0 112.145302 16.0 112.985603 52.0 113.024498 63.0 119.035004 65.0 121.029602 332.0 122.032898 30.0 122.037102 18.0 125.0243 79.0 143.035004 36.0 161.045593 69.0 162.858704 20.0 167.329407 21.0 169.014206 170.0 170.017807 28.0 176.385101 17.0 179.056 48.0 181.937103 18.0 189.092102 105.0 205.086899 468.0 206.090393 65.0 208.4897 23.0 234.829193 17.0 257.312592 19.0 300.998901 22.0 311.128815 999.0 311.147186 26.0 312.132111 224.0 321.688507 21.0 379.587006 22.0 404.896301 19.0 427.099609 19.0 447.259399 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328154 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0316 Da; putative annotation: N/A; putative formula: C11H16N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:8425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328154 SCANS=6615 59.013199 436.0 63.176899 74.0 65.272903 67.0 69.759201 77.0 71.013298 558.0 72.851196 73.0 75.954597 81.0 83.9869 79.0 85.209999 75.0 89.024002 999.0 90.4422 77.0 91.751297 75.0 91.914001 119.0 101.0242 582.0 113.024399 343.0 116.928596 241.0 119.034897 477.0 123.008698 87.0 125.024399 316.0 127.421402 79.0 131.034195 79.0 137.0242 108.0 138.538696 79.0 143.035004 198.0 151.003693 194.0 151.402893 77.0 161.045502 169.0 163.003494 97.0 165.019196 107.0 169.014099 325.0 178.998398 398.0 179.055893 243.0 180.273697 88.0 184.666901 84.0 197.028107 181.0 205.123093 141.0 205.159195 87.0 299.019409 135.0 300.999298 151.0 316.022003 680.0 317.029785 829.0 318.032715 137.0 320.96109 97.0 385.186401 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328155 PEPMASS=965.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:5 (delta mass: 82.0123 Da; putative annotation: N/A; putative formula: C3H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_10.111:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328155 SCANS=6616 241.013 24.0 281.248688 37.0 303.233398 36.0 417.241913 26.0 579.296387 37.0 883.539185 999.0 965.540527 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328156 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 202.0483 Da; putative annotation: N/A; putative formula: C9H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328156 SCANS=6617 53.1031 110.0 59.012901 999.0 61.111 110.0 61.987499 159.0 67.4748 95.0 71.012802 630.0 73.015999 96.0 73.028397 306.0 75.007599 203.0 85.028397 127.0 86.8312 112.0 87.007599 355.0 88.039299 130.0 89.023499 609.0 97.028603 251.0 101.023598 518.0 101.720001 124.0 105.212502 109.0 113.0233 381.0 113.070801 141.0 114.055099 780.0 115.002197 177.0 125.629997 119.0 127.050102 354.0 128.034302 260.0 129.054504 110.0 131.034302 174.0 133.401398 111.0 141.018494 169.0 143.033997 127.0 147.029907 109.0 154.013306 336.0 159.065399 109.0 161.0448 395.0 208.109207 118.0 211.107498 187.0 226.118393 148.0 237.222107 105.0 249.098801 191.0 306.194489 146.0 336.447906 112.0 337.183289 146.0 337.225494 236.0 381.134003 418.0 381.17691 355.0 381.221588 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328157 PEPMASS=683.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 356.111 Da; putative annotation: N/A; putative formula: C19H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:10150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328157 SCANS=6618 50.9543 52.0 53.8778 49.0 60.398399 46.0 60.399899 62.0 66.989899 56.0 71.471397 76.0 71.633499 60.0 75.480904 56.0 76.092903 62.0 83.049698 228.0 85.314903 61.0 86.563904 66.0 88.2911 65.0 91.629997 52.0 101.011101 67.0 103.007401 70.0 110.919098 69.0 121.029404 253.0 125.024399 88.0 129.154907 71.0 145.627396 63.0 156.039505 66.0 157.493698 63.0 169.014801 76.0 179.071396 79.0 205.086807 691.0 206.090195 87.0 327.123993 999.0 328.127808 181.0 343.832306 74.0 424.305908 86.0 602.360413 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328158 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 163.0637 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_C:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328158 SCANS=6619 57.033901 39.0 59.013199 187.0 71.013199 86.0 72.992401 10.0 73.028702 20.0 75.008202 85.0 85.028999 425.0 87.0084 54.0 89.023903 27.0 95.013496 160.0 99.008499 125.0 103.003601 47.0 113.024399 814.0 114.027603 31.0 115.003799 42.0 117.019203 52.0 129.019501 43.0 139.896698 59.0 157.014206 11.0 162.056107 999.0 163.059494 63.0 175.025101 127.0 252.055099 70.0 277.081207 12.0 296.046295 56.0 338.088409 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328159 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Fa:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328159 SCANS=6620 55.018002 12.0 57.033699 51.0 59.013 258.0 71.0131 150.0 72.992401 51.0 73.028801 30.0 75.008102 166.0 83.013397 15.0 85.028999 562.0 86.032402 16.0 87.008301 83.0 89.024002 66.0 93.034302 23.0 95.013496 194.0 96.959702 40.0 99.008499 211.0 101.024101 21.0 103.003502 69.0 107.050301 20.0 111.008598 17.0 113.024399 999.0 114.027702 39.0 115.0037 56.0 117.019203 92.0 119.050102 95.0 129.019302 67.0 131.034897 15.0 137.024399 124.0 137.060699 458.0 138.064499 24.0 151.039795 18.0 152.917892 14.0 157.014297 21.0 175.024796 125.0 180.912506 12.0 193.035294 30.0 313.093109 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328160 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 152.0838 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328160 SCANS=6621 57.033798 61.0 59.013199 253.0 71.013199 120.0 72.992302 36.0 73.028801 19.0 75.008202 176.0 79.956703 38.0 80.964798 20.0 85.029099 559.0 87.008301 78.0 89.024002 65.0 95.013603 166.0 96.960098 68.0 99.008499 196.0 101.024399 16.0 103.003502 64.0 111.008797 41.0 113.024399 999.0 114.027901 20.0 115.003502 38.0 116.017601 81.0 117.0196 112.0 124.007401 66.0 129.019394 90.0 145.014603 22.0 151.0401 111.0 151.076401 550.0 152.079605 38.0 157.014496 35.0 162.056503 54.0 175.024704 143.0 177.010498 59.0 177.093201 17.0 178.0168 51.0 179.016907 15.0 218.013 86.0 234.969299 41.0 242.012604 70.0 246.008408 164.0 247.0121 81.0 264.01889 40.0 283.083313 49.0 297.970703 43.0 325.964996 100.0 326.068909 71.0 326.149689 89.0 326.968903 48.0 327.071686 39.0 327.1091 360.0 327.148499 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328161 PEPMASS=556.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 381.0876 Da; putative annotation: N/A; putative formula: C19H16N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328161 SCANS=6622 57.033901 11.0 59.013199 96.0 71.0131 38.0 74.0242 38.0 75.008102 58.0 85.029198 329.0 87.008301 27.0 95.013603 129.0 99.0084 74.0 103.003502 73.0 113.024597 999.0 114.027802 30.0 115.003899 13.0 117.019302 34.0 121.029602 968.0 122.032898 14.0 129.019104 30.0 162.056396 32.0 175.024902 310.0 192.067505 12.0 214.055603 12.0 242.013199 44.0 256.064514 11.0 258.044098 13.0 297.06131 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328162 PEPMASS=451.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 272.1988 Da; putative annotation: N/A; putative formula: C15H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328162 SCANS=6623 50.140202 51.0 55.017601 27.0 57.033199 31.0 59.012501 529.0 71.008499 24.0 71.012497 504.0 72.9916 33.0 73.028099 135.0 75.613503 22.0 82.248802 21.0 83.012199 29.0 85.028099 137.0 87.007301 34.0 87.043701 25.0 89.023201 161.0 93.032997 26.0 94.776199 23.0 95.012398 38.0 99.006897 26.0 101.023102 198.0 113.023102 127.0 119.033302 95.0 137.023605 25.0 141.619202 27.0 161.043503 48.0 179.054794 34.0 269.498413 24.0 289.201691 280.0 320.245911 24.0 341.066315 49.0 451.117889 39.0 451.185699 40.0 451.254303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328163 PEPMASS=1335.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179753-02_C31H40O16_(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside (delta mass: 668.2291 Da; putative annotation: N/A; putative formula: C35H40O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8450:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328163 SCANS=6624 89.0252 16.0 113.029404 19.0 119.033203 14.0 119.054398 13.0 121.029099 13.0 133.027802 34.0 134.037094 252.0 135.043594 62.0 147.044601 21.0 149.059402 66.0 160.017197 15.0 161.020203 16.0 161.041306 10.0 163.036407 16.0 165.055099 339.0 166.062302 14.0 175.035995 14.0 177.018707 27.0 177.055099 15.0 178.028702 67.0 179.0578 13.0 191.072495 14.0 192.043106 107.0 193.050003 999.0 194.052902 26.0 207.0672 177.0 220.037903 41.0 235.060806 303.0 236.069305 14.0 264.070709 41.0 279.088013 264.0 280.090088 16.0 339.110687 17.0 487.158997 14.0 488.166412 11.0 667.223999 904.0 668.227783 162.0 669.237671 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328164 PEPMASS=1441.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,5.alpha.,9.Xi.)-3-((2-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (delta mass: 744.3956 Da; putative annotation: N/A; putative formula: C39H60N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8498:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328164 SCANS=6625 85.030701 12.0 89.027 10.0 99.006203 14.0 101.024803 86.0 102.956299 10.0 113.026299 28.0 119.034798 28.0 125.025703 28.0 129.020004 17.0 143.030197 16.0 149.045898 11.0 159.0289 28.0 161.045395 103.0 162.055801 10.0 221.071899 40.0 233.042694 12.0 248.108307 11.0 265.073608 21.0 309.221405 11.0 341.1073 13.0 357.004608 12.0 373.240601 141.0 374.242096 36.0 387.224396 14.0 400.076508 11.0 501.961914 11.0 517.192688 12.0 533.282471 15.0 535.134094 12.0 535.290283 144.0 536.297119 56.0 549.265015 19.0 567.279785 13.0 695.325012 19.0 696.344177 10.0 697.346375 999.0 697.979675 12.0 698.355286 157.0 699.344116 34.0 860.257874 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328165 PEPMASS=1536.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309370 Pumiloside (delta mass: 1025.3932 Da; putative annotation: N/A; putative formula: C54H59N9O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8440:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328165 SCANS=6626 183.054703 129.0 184.056793 13.0 279.075287 508.0 280.078888 72.0 331.1091 50.0 332.109711 11.0 511.171997 999.0 512.174622 210.0 513.178528 35.0 1023.348389 12.0 1024.355713 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328166 PEPMASS=383.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328166 SCANS=6627 55.019001 56.0 57.034599 44.0 58.0061 83.0 59.0051 11.0 59.013901 999.0 59.021099 15.0 69.034599 20.0 71.002098 12.0 71.014 865.0 71.017403 16.0 72.993202 139.0 73.029701 47.0 75.008904 11.0 83.013901 61.0 84.021599 10.0 85.029701 328.0 87.009003 60.0 89.018097 15.0 89.024597 808.0 95.014099 60.0 97.0299 31.0 99.008797 25.0 101.024597 653.0 113.024498 573.0 119.035103 454.0 125.024696 25.0 131.035294 62.0 143.035095 112.0 149.0457 42.0 161.045303 89.0 179.050598 233.0 212.426895 28.0 221.046097 314.0 235.056503 14.0 247.051407 13.0 275.03949 12.0 304.824707 36.0 383.066498 402.0 383.123688 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328167 PEPMASS=927.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 464.0967 Da; putative annotation: N/A; putative formula: C32H17O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3p:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328167 SCANS=6628 151.002808 12.0 178.997803 10.0 271.024689 15.0 300.027588 261.0 301.034912 145.0 462.767914 13.0 463.088715 999.0 464.091492 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328168 PEPMASS=526.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 193.0665 Da; putative annotation: N/A; putative formula: CH7N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048154TP36_2Philic_P3A11_01_14249:scan:4286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328168 SCANS=6629 15.9607 36.0 41.998299 70.0 44.998001 69.0 74.007103 140.0 75.003601 40.0 92.057999 61.0 117.034599 87.0 117.997902 50.0 127.088402 336.0 127.162201 36.0 128.091904 60.0 134.0625 39.0 149.057907 83.0 158.060806 252.0 163.042603 39.0 168.115997 65.0 170.097595 61.0 174.057098 70.0 178.050903 48.0 183.983002 37.0 191.531693 45.0 192.049393 999.0 193.055405 71.0 196.994598 47.0 208.046906 69.0 211.121201 41.0 212.123398 41.0 215.041 39.0 232.100006 66.0 236.038895 510.0 237.044907 73.0 255.113602 40.0 286.156799 45.0 289.116486 82.0 290.463409 34.0 321.088287 37.0 331.940704 35.0 333.090393 57.0 348.945709 57.0 350.151794 70.0 355.132111 57.0 384.247711 44.0 409.841492 48.0 412.821899 39.0 452.820404 40.0 488.941101 38.0 508.882111 44.0 510.899902 118.0 526.081909 48.0 526.167603 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328169 PEPMASS=503.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 354.1311 Da; putative annotation: N/A; putative formula: C17H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328169 SCANS=6630 53.197498 51.0 57.324402 52.0 58.004299 73.0 59.0131 482.0 60.704498 61.0 65.460999 77.0 71.013298 459.0 73.760002 63.0 80.263603 70.0 85.029198 112.0 89.024002 999.0 101.0242 117.0 113.024399 89.0 124.927597 69.0 125.0243 107.0 131.035202 249.0 135.045395 171.0 141.749496 86.0 144.757401 71.0 149.045502 189.0 152.501404 71.0 161.024399 625.0 163.076508 150.0 163.446701 73.0 165.582993 77.0 169.014603 112.0 176.048004 263.0 177.097198 72.0 191.056107 73.0 191.071106 416.0 203.071198 631.0 203.271393 68.0 233.082199 108.0 240.586395 78.0 246.685806 75.0 292.257385 74.0 293.088287 259.0 309.113495 104.0 321.474396 77.0 344.389893 82.0 348.755188 70.0 355.119385 196.0 389.948212 76.0 438.019012 93.0 472.279907 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328170 PEPMASS=284.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328170 SCANS=6631 127.054802 23.0 142.065094 40.0 152.0504 43.0 153.057404 10.0 154.065704 77.0 170.060898 16.0 171.955795 15.0 172.076294 999.0 214.072693 12.0 216.066498 357.0 240.051605 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328171 PEPMASS=840.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 661.6391 Da; putative annotation: N/A; putative formula: C43H83NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328171 SCANS=6632 59.012501 196.0 71.012497 147.0 87.0075 16.0 89.023201 387.0 101.023201 228.0 113.0233 119.0 119.033897 204.0 131.033997 33.0 143.033997 66.0 149.044907 29.0 161.044601 64.0 179.055405 193.0 255.232697 15.0 366.344513 19.0 397.367493 24.0 660.628906 354.0 678.642822 47.0 753.531189 29.0 840.692322 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328172 PEPMASS=521.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 342.2768 Da; putative annotation: N/A; putative formula: C20H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:4495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328172 SCANS=6633 53.256401 14.0 55.017502 35.0 57.0331 42.0 57.927299 59.0 59.012501 315.0 71.012497 264.0 72.9916 19.0 73.028 56.0 83.012299 33.0 85.028 120.0 89.023003 77.0 95.012604 18.0 99.007599 28.0 101.023102 138.0 106.658897 15.0 108.020203 39.0 111.006897 21.0 113.022903 82.0 119.033401 49.0 159.028595 15.0 160.495697 14.0 161.044098 54.0 191.033401 58.0 201.148407 64.0 203.070602 16.0 211.580704 14.0 219.427704 21.0 359.279999 249.0 363.203186 34.0 468.009399 16.0 477.174988 26.0 491.323395 18.0 521.33252 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328173 PEPMASS=482.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.0756 Da; putative annotation: N/A; putative formula: C10H18N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:5272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328173 SCANS=6634 75.0093 25.0 85.030098 434.0 87.009399 27.0 89.025101 29.0 95.014603 192.0 97.012497 14.0 99.009499 85.0 101.0252 17.0 103.004501 46.0 109.012604 45.0 113.024902 999.0 115.004501 52.0 117.020203 32.0 123.028397 15.0 129.020401 30.0 131.035995 23.0 133.015305 27.0 150.039505 234.0 152.028503 328.0 157.015594 23.0 175.026306 272.0 193.037094 131.0 229.056107 17.0 230.059494 14.0 262.048798 750.0 482.072205 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328174 PEPMASS=493.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.2187 Da; putative annotation: N/A; putative formula: C14H31N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_4:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328174 SCANS=6635 59.012798 40.0 68.994499 15.0 71.012901 40.0 72.991798 10.0 75.007698 37.0 78.957901 26.0 79.300499 13.0 79.306 12.0 85.028397 156.0 87.0075 15.0 89.023102 13.0 95.012604 51.0 99.007698 59.0 103.002602 36.0 112.984497 36.0 113.0233 491.0 114.026497 14.0 115.001999 16.0 117.018097 27.0 129.018097 19.0 157.013107 13.0 171.005493 12.0 175.023804 211.0 175.041 10.0 176.028397 11.0 317.211609 999.0 317.327515 10.0 318.214996 109.0 492.275909 25.0 493.241302 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328175 PEPMASS=625.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 450.3344 Da; putative annotation: N/A; putative formula: C27H46O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_1:scan:3714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328175 SCANS=6636 59.012699 45.0 71.012703 58.0 72.991798 15.0 75.007401 33.0 85.028297 191.0 87.0075 14.0 89.023102 18.0 95.012604 63.0 99.007698 59.0 103.002502 53.0 112.336899 11.0 112.984299 26.0 113.023201 651.0 114.026604 11.0 115.002403 14.0 117.018204 31.0 129.018402 26.0 133.012802 12.0 157.013199 11.0 175.023697 380.0 176.026794 13.0 193.034103 33.0 222.042694 17.0 383.295013 25.0 401.305298 154.0 402.308594 19.0 419.315613 147.0 420.318787 19.0 449.178894 10.0 449.326294 999.0 450.329498 128.0 624.380981 11.0 625.35968 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328176 PEPMASS=545.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 203.9607 Da; putative annotation: N/A; putative formula: C4H4N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328176 SCANS=6637 84.430199 18.0 89.023399 175.0 101.023499 62.0 101.434898 18.0 107.054802 19.0 112.985001 38.0 113.023499 64.0 119.034103 85.0 134.562607 17.0 135.030807 35.0 136.217407 21.0 143.034195 54.0 161.0448 69.0 179.055206 267.0 202.687897 18.0 210.723099 18.0 214.240997 19.0 254.679794 20.0 305.043915 46.0 341.060699 46.0 341.108307 999.0 363.089691 152.0 431.075806 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328177 PEPMASS=515.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 192.0217 Da; putative annotation: N/A; putative formula: C5H10N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328177 SCANS=6638 96.968697 64.0 191.019501 208.0 211.001404 94.0 323.014404 115.0 323.02771 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328178 PEPMASS=339.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328178 SCANS=6639 55.511299 36.0 55.522202 31.0 56.938599 36.0 57.033901 40.0 59.0131 43.0 63.076 34.0 63.913502 31.0 65.7257 33.0 65.787697 37.0 67.297096 42.0 70.022499 36.0 70.162399 37.0 71.584 38.0 74.424896 37.0 75.517502 36.0 80.470398 32.0 83.049797 836.0 91.912498 114.0 95.050003 53.0 97.029198 91.0 109.065697 42.0 111.044998 51.0 121.065498 39.0 137.060699 90.0 151.076096 43.0 151.572906 47.0 159.0802 40.0 171.102402 233.0 172.106506 44.0 177.715607 40.0 185.118301 141.0 189.091995 999.0 190.2948 42.0 201.113403 186.0 209.118195 51.0 211.134293 73.0 223.134094 56.0 227.129105 49.0 235.134796 45.0 251.128006 54.0 265.145294 45.0 277.181396 113.0 295.133514 227.0 339.014801 70.0 339.181305 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328179 PEPMASS=207.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 118.0182 Da; putative annotation: N/A; putative formula: C4H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328179 SCANS=6640 58.002399 50.0 59.010201 335.0 71.009697 66.0 72.9888 31.0 73.025299 29.0 83.009201 23.0 89.019501 73.0 99.0037 24.0 117.013603 999.0 117.049896 22.0 118.017097 27.0 207.042496 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328180 PEPMASS=530.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 189.0236 Da; putative annotation: N/A; putative formula: C4H8N5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC75:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328180 SCANS=6641 51.4799 143.0 59.0121 176.0 59.5802 158.0 66.069504 163.0 71.0121 861.0 72.139801 185.0 72.337097 172.0 89.023003 758.0 91.907898 202.0 96.741699 171.0 101.022697 371.0 113.022499 208.0 119.033501 299.0 120.611397 161.0 131.840302 185.0 161.045197 203.0 179.056107 234.0 204.4077 176.0 205.160797 174.0 215.821701 219.0 221.065796 999.0 249.061707 868.0 323.098297 831.0 341.109192 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328181 PEPMASS=420.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328181 SCANS=6642 78.959198 178.0 96.968498 85.0 110.033798 26.0 128.035904 38.0 129.046402 12.0 211.001007 999.0 214.091293 15.0 322.043793 963.0 360.105896 27.0 420.133301 50.0 420.157013 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328182 PEPMASS=686.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acteoside (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328182 SCANS=6643 92.949402 16.0 107.507301 14.0 113.023598 76.0 113.031502 15.0 133.028595 55.0 135.044403 59.0 161.008102 22.0 161.023407 999.0 162.027603 27.0 173.535004 253.0 173.554092 116.0 315.105988 51.0 319.177704 19.0 372.318695 16.0 461.165009 116.0 623.078125 23.0 623.197021 880.0 623.315186 31.0 624.198975 77.0 686.2547 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328183 PEPMASS=266.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDA_n_1_4_1:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328183 SCANS=6644 58.028599 57.0 67.017601 12.0 81.033203 27.0 82.028603 322.0 84.044197 32.0 84.989502 368.0 85.028099 35.0 92.0495 106.0 94.028702 82.0 95.012703 15.0 98.059898 13.0 107.036797 16.0 108.044403 687.0 108.9897 87.0 110.023598 18.0 110.060097 48.0 111.005302 13.0 111.044403 14.0 112.039398 214.0 112.0467 18.0 124.039398 59.0 126.055397 48.0 132.6633 11.0 136.039597 999.0 198.040604 82.0 266.0289 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328184 PEPMASS=903.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl (delta mass: 452.1294 Da; putative annotation: N/A; putative formula: C25H24O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_RC5_01_3163:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328184 SCANS=6645 81.0327 26.0 109.028999 18.0 125.024002 299.0 126.031097 22.0 137.024307 999.0 138.027405 42.0 139.157501 12.0 141.020004 12.0 145.028397 53.0 149.025208 58.0 150.035202 51.0 151.039993 221.0 159.0466 16.0 163.0466 18.0 163.091202 12.0 164.039398 14.0 165.019302 18.0 179.046906 17.0 188.0448 19.0 189.049698 18.0 209.061707 18.0 215.058594 14.0 229.050003 28.0 230.019104 11.0 235.038101 19.0 241.054504 16.0 245.041199 16.0 245.0802 78.0 268.093506 12.0 269.048187 32.0 271.06131 226.0 272.069 15.0 289.08429 37.0 312.065613 13.0 329.085114 53.0 366.110413 14.0 379.091095 15.0 418.127014 12.0 448.7612 24.0 451.125488 586.0 452.121887 48.0 569.138184 30.0 570.126526 19.0 583.142883 11.0 617.145874 18.0 655.203186 11.0 739.236084 12.0 901.24408 21.0 902.26532 14.0 903.238403 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328185 PEPMASS=783.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (delta mass: 478.1635 Da; putative annotation: N/A; putative formula: C20H26N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3043:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328185 SCANS=6646 109.031601 15.0 124.624802 13.0 125.0252 320.0 137.0233 149.0 139.038803 75.0 146.037201 33.0 149.062302 22.0 151.093307 25.0 151.444794 23.0 157.067902 17.0 158.0298 33.0 163.064804 43.0 165.015594 132.0 165.140701 12.0 166.774704 18.0 167.033493 113.0 177.058807 42.0 179.031906 79.0 191.072693 36.0 203.030502 42.0 204.036407 22.0 215.070297 39.0 218.057907 46.0 219.063095 245.0 221.046997 36.0 227.040497 24.0 243.069199 27.0 245.048203 26.0 263.052094 17.0 305.065002 999.0 306.075012 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328186 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 116.084 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_H:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328186 SCANS=6647 57.033699 70.0 59.013 374.0 71.0131 155.0 72.992401 64.0 73.028801 35.0 75.008102 102.0 79.956902 67.0 80.964699 51.0 85.028999 742.0 86.032402 23.0 87.008301 67.0 89.024002 54.0 95.013496 247.0 96.959801 25.0 97.065804 19.0 99.008499 188.0 99.081299 19.0 101.0243 44.0 103.003502 84.0 111.081703 22.0 113.024399 999.0 114.027802 28.0 115.0037 26.0 115.0401 21.0 115.076401 931.0 116.079803 41.0 117.019302 78.0 124.007401 56.0 129.019196 60.0 129.092102 102.0 131.035095 26.0 139.113205 18.0 145.014206 19.0 165.128403 23.0 166.992706 31.0 175.024902 92.0 186.998901 120.0 187.134094 52.0 191.074799 19.0 193.035294 62.0 207.005402 49.0 223.100998 65.0 227.129807 25.0 255.160904 19.0 273.17099 75.0 290.169189 29.0 290.925293 21.0 291.089386 28.0 291.131714 43.0 291.181213 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328187 PEPMASS=475.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 149.9851 Da; putative annotation: N/A; putative formula: CH2N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_10.111:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328187 SCANS=6648 59.012901 160.0 60.0154 25.0 61.017601 21.0 89.023102 44.0 133.064194 16.0 135.071701 16.0 146.991592 10.0 183.010895 67.0 188.969193 17.0 197.028 94.0 248.104797 37.0 277.207306 24.0 295.232086 25.0 305.153198 11.0 305.170685 15.0 311.17041 148.0 311.189697 18.0 325.184692 999.0 328.200714 11.0 339.202789 23.0 390.237488 214.0 390.26651 12.0 415.193695 17.0 429.316498 17.0 475.251312 32.0 475.306702 26.0 475.339111 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328188 PEPMASS=429.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 227.0164 Da; putative annotation: N/A; putative formula: C9H10NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328188 SCANS=6649 54.625999 10.0 54.8223 11.0 59.014 24.0 65.2715 11.0 68.892403 10.0 71.7005 12.0 72.993103 31.0 78.959099 12.0 80.965202 28.0 81.002403 10.0 85.029602 12.0 87.009003 28.0 88.375198 11.0 99.690399 11.0 111.045303 17.0 113.024597 12.0 134.233307 13.0 137.060699 17.0 152.319 11.0 153.056198 10.0 163.885498 10.0 179.070999 10.0 202.078796 999.0 203.082504 136.0 217.123703 20.0 235.135803 18.0 279.124695 19.0 285.484314 12.0 292.396515 12.0 297.097809 12.0 305.102997 15.0 323.113403 43.0 341.123688 18.0 347.115814 12.0 356.178314 13.0 367.102905 36.0 367.1409 20.0 385.111511 45.0 385.147797 24.0 393.085205 13.0 411.091187 53.0 411.131287 32.0 429.101593 350.0 429.139008 298.0 429.1763 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328189 PEPMASS=629.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00163634-02![(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328189 SCANS=6650 61.701302 11.0 79.249802 13.0 104.439499 12.0 104.737701 12.0 108.599403 12.0 109.452797 12.0 145.028702 72.0 147.392197 11.0 150.479401 14.0 150.929199 11.0 151.002701 38.0 154.4534 13.0 163.039505 22.0 202.545807 12.0 214.815399 14.0 227.034393 19.0 231.703003 14.0 255.029205 68.0 256.0383 14.0 257.044708 20.0 284.032288 688.0 285.0401 999.0 286.652008 12.0 303.5112 39.0 307.082092 69.0 316.912903 13.0 447.092194 34.0 585.262085 15.0 593.129272 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328190 PEPMASS=505.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328190 SCANS=6651 93.033096 28.0 98.023499 22.0 107.048798 218.0 111.055 23.0 112.026398 30.0 121.028297 30.0 127.050003 80.0 133.028107 39.0 140.021606 290.0 155.045197 999.0 156.031998 29.0 161.034607 55.0 169.039795 25.0 170.047607 11.0 173.034698 14.0 174.043106 24.0 178.086502 13.0 192.065903 45.0 214.048004 24.0 228.065002 11.0 245.093201 79.0 259.088989 13.0 275.115204 39.0 285.084015 64.0 301.093414 14.0 329.088989 44.0 437.146912 815.0 459.128998 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328191 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 282.1313 Da; putative annotation: N/A; putative formula: C11H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328191 SCANS=6652 67.952698 22.0 73.028801 80.0 76.496498 21.0 78.823097 23.0 81.215599 18.0 83.049599 24.0 88.387001 23.0 93.033897 214.0 99.0084 45.0 99.0448 33.0 107.669899 22.0 111.044502 129.0 137.024002 90.0 143.033707 27.0 148.746597 71.0 148.757401 40.0 153.745697 23.0 155.034393 87.0 173.045105 999.0 173.541794 111.0 174.048798 44.0 175.024994 55.0 181.738098 19.0 191.056702 27.0 321.558502 24.0 387.39679 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328192 PEPMASS=275.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328192 SCANS=6653 71.013 43.0 73.028702 30.0 85.028603 39.0 89.023399 12.0 97.028503 25.0 99.007797 25.0 101.023499 174.0 113.023399 213.0 125.0233 20.0 143.033798 51.0 159.028702 93.0 161.044296 999.0 161.058899 18.0 161.068695 17.0 162.047607 18.0 173.545303 12.0 179.0336 20.0 197.044296 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328193 PEPMASS=401.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 59.9651 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_3_3:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328193 SCANS=6654 59.014999 94.0 71.013802 120.0 78.962196 109.0 89.023804 125.0 96.971802 40.0 101.024902 31.0 113.0242 43.0 119.035698 122.0 143.036697 73.0 179.056198 246.0 313.101898 740.0 341.112213 999.0 357.085999 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328194 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2,7-Dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328194 SCANS=6655 93.033096 217.0 135.044098 13.0 137.023193 308.0 161.096405 89.0 179.034103 66.0 205.086899 13.0 263.128906 132.0 265.107788 14.0 281.139496 999.0 331.115997 11.0 349.126709 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328195 PEPMASS=475.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 282.1837 Da; putative annotation: N/A; putative formula: C17H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328195 SCANS=6656 51.326199 18.0 52.3988 17.0 52.952599 17.0 55.017601 18.0 57.033199 98.0 58.004601 21.0 59.009602 43.0 59.012501 588.0 63.087898 19.0 71.012398 340.0 72.020302 25.0 72.991699 376.0 73.028 278.0 75.007401 123.0 76.897697 20.0 78.636497 22.0 79.209 20.0 85.028 757.0 87.007401 99.0 89.023003 194.0 91.908096 22.0 94.831497 21.0 95.012398 193.0 99.007401 164.0 101.023003 128.0 103.002098 227.0 113.023003 999.0 115.002197 53.0 117.017998 64.0 127.0755 27.0 129.018204 34.0 131.033905 130.0 133.012802 64.0 135.043701 27.0 136.842102 22.0 138.4646 23.0 157.012894 41.0 163.038605 25.0 175.024002 153.0 178.538193 25.0 193.0345 439.0 209.154602 90.0 218.057693 116.0 223.1698 40.0 265.489807 22.0 299.092712 244.0 299.186707 241.0 475.123108 57.0 475.221191 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328196 PEPMASS=244.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 61.9401 Da; putative annotation: N/A; putative formula: C26H38N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0065_MX746106_negBA_71-071:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328196 SCANS=6657 121.048698 316.0 122.054199 123.0 134.024002 16.0 149.040894 50.0 164.066498 999.0 244.016693 48.0 244.035095 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328197 PEPMASS=870.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 81.998 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:12899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328197 SCANS=6658 75.734901 11.0 78.957497 169.0 89.022598 14.0 96.967903 17.0 107.084503 10.0 110.974098 36.0 117.069397 10.0 121.100601 13.0 121.999702 21.0 140.009903 159.0 152.994003 17.0 168.041107 12.0 177.163498 15.0 191.178894 11.0 196.035995 98.0 214.046295 10.0 219.633896 12.0 229.194305 63.0 241.0103 17.0 249.184402 15.0 281.246399 999.0 282.250397 30.0 283.237 257.0 283.269806 18.0 284.243286 11.0 303.231903 24.0 305.246613 241.0 327.230988 760.0 328.235199 32.0 460.281006 15.0 478.290405 96.0 788.519226 317.0 789.521484 28.0 796.578674 38.0 870.534607 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328198 PEPMASS=754.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 579.8547 Da; putative annotation: N/A; putative formula: C22H12O3S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328198 SCANS=6659 52.819199 18.0 59.012299 107.0 66.085602 21.0 66.847801 18.0 71.012398 45.0 75.007004 50.0 85.027802 286.0 89.993202 22.0 95.011902 105.0 99.007004 105.0 103.002197 58.0 110.939301 79.0 112.936302 125.0 113.022697 999.0 115.001099 29.0 117.017502 38.0 129.017502 41.0 175.022903 368.0 235.786102 25.0 272.113892 24.0 286.97049 172.0 288.968201 218.0 290.96579 31.0 322.947296 137.0 324.945312 371.0 326.944214 103.0 519.763184 21.0 672.879211 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328199 PEPMASS=659.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 332.1823 Da; putative annotation: N/A; putative formula: C20H30P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328199 SCANS=6660 55.168598 20.0 59.0131 51.0 65.532501 23.0 71.013298 37.0 74.2705 24.0 76.2948 23.0 78.689201 25.0 83.049797 280.0 89.719299 24.0 94.582199 24.0 94.713501 24.0 109.029404 81.0 112.985603 29.0 121.029297 310.0 135.081604 45.0 144.171494 29.0 147.045197 65.0 157.585098 33.0 169.122894 42.0 179.071198 54.0 183.138901 69.0 205.0867 683.0 206.089905 121.0 218.100098 29.0 221.685898 26.0 240.320999 25.0 305.175415 49.0 319.804596 35.0 321.684601 28.0 327.123505 999.0 328.126801 203.0 435.792999 26.0 488.283997 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328200 PEPMASS=653.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:10086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328200 SCANS=6661 57.0336 18.0 59.0131 27.0 71.013 23.0 83.047096 11.0 83.049698 302.0 84.053001 23.0 89.023903 18.0 109.029297 104.0 121.029297 381.0 122.0327 36.0 134.037292 61.0 135.044998 21.0 147.044998 120.0 149.060501 22.0 160.016495 81.0 161.024506 108.0 169.013702 13.0 175.039795 325.0 176.042297 28.0 177.055893 15.0 179.034805 23.0 179.071198 116.0 180.0746 13.0 191.071198 29.0 193.050507 123.0 194.053802 10.0 203.035004 60.0 205.086899 898.0 206.090103 115.0 207.066101 16.0 217.0504 58.0 217.087204 19.0 219.102493 11.0 235.061295 26.0 327.123901 999.0 328.127197 221.0 329.130493 14.0 459.165192 24.0 460.168396 11.0 477.17691 44.0 478.178314 11.0 653.222778 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328201 PEPMASS=663.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 352.1365 Da; putative annotation: N/A; putative formula: C12H20N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:10886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328201 SCANS=6662 59.013302 18.0 71.013397 19.0 73.028999 13.0 83.013496 21.0 83.049797 295.0 83.052299 14.0 84.053299 14.0 85.065498 45.0 89.0243 16.0 93.034401 54.0 101.0243 26.0 109.029404 47.0 113.024597 41.0 113.060997 18.0 113.972 10.0 115.040199 15.0 121.029503 326.0 121.033699 20.0 122.032997 26.0 169.014893 16.0 189.077194 18.0 189.091995 72.0 205.087006 521.0 206.090195 75.0 217.087296 11.0 235.446793 10.0 300.999786 16.0 311.111389 16.0 311.128906 999.0 312.132385 243.0 314.4953 13.0 339.972412 10.0 391.817596 11.0 404.457489 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328202 PEPMASS=373.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 180.1165 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_25:scan:3189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328202 SCANS=6663 59.012699 154.0 68.994598 77.0 71.012802 174.0 72.987701 17.0 72.991997 257.0 73.028397 59.0 75.007698 98.0 85.028397 252.0 87.007797 89.0 89.0233 175.0 95.012398 53.0 99.0075 72.0 101.023399 99.0 102.092102 13.0 103.002403 236.0 103.038498 17.0 112.984497 260.0 113.0233 857.0 113.046303 14.0 114.026703 24.0 114.054802 33.0 115.002403 46.0 117.017998 42.0 127.0495 13.0 129.0186 68.0 130.0867 16.0 131.033905 132.0 133.013397 57.0 153.127396 262.0 157.013702 55.0 163.023605 26.0 175.023895 175.0 179.106705 91.0 193.034393 986.0 193.050095 13.0 194.037399 35.0 197.117401 244.0 198.121994 21.0 220.639404 16.0 228.988403 56.0 246.999496 14.0 248.995605 96.0 257.094208 22.0 269.001312 41.0 292.984314 20.0 332.975586 12.0 352.9841 28.0 372.151611 21.0 372.997711 22.0 373.149506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328203 PEPMASS=492.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 313.1601 Da; putative annotation: N/A; putative formula: C9H23N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328203 SCANS=6664 57.787998 109.0 58.395199 103.0 59.013901 999.0 63.536098 94.0 66.769699 98.0 68.995697 533.0 70.855202 95.0 71.013802 945.0 73.029404 332.0 83.013901 148.0 85.029297 462.0 85.284401 138.0 89.0243 641.0 91.461899 351.0 101.0243 656.0 102.739098 121.0 112.985298 201.0 113.024597 270.0 115.559097 134.0 119.0504 210.0 119.683403 136.0 135.066406 274.0 147.239807 142.0 149.045898 181.0 161.045303 295.0 165.0923 788.0 166.095703 595.0 188.3936 144.0 288.979004 161.0 296.182404 144.0 297.119202 389.0 298.122986 277.0 315.180603 302.0 447.224701 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328204 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 504.171 Da; putative annotation: N/A; putative formula: C30H33OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:13924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328204 SCANS=6665 71.013901 165.0 72.017197 20.0 73.030602 18.0 85.029602 39.0 87.008797 74.0 89.024597 295.0 90.028 28.0 91.028503 18.0 91.650101 16.0 101.024597 226.0 102.028603 24.0 112.109299 18.0 113.024597 134.0 114.028099 21.0 119.035301 66.0 131.036896 21.0 143.035004 46.0 161.046097 71.0 179.056503 307.0 180.060303 71.0 181.060699 32.0 221.066696 329.0 222.069794 108.0 223.072403 59.0 341.110504 46.0 342.11441 18.0 360.272614 19.0 460.820404 16.0 503.035492 38.0 503.163086 999.0 504.166412 768.0 505.16861 807.0 506.174286 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328205 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 178.0625 Da; putative annotation: N/A; putative formula: C4H11N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12e:scan:5666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328205 SCANS=6666 55.0173 17.0 57.033001 58.0 67.017197 15.0 71.012001 33.0 72.991402 49.0 73.027702 35.0 83.012001 32.0 84.019997 17.0 85.027802 567.0 92.191299 13.0 96.958298 25.0 99.007103 23.0 101.022598 45.0 111.007103 999.0 117.017502 60.0 119.048599 25.0 123.043602 16.0 129.0177 228.0 133.028198 18.0 147.028503 22.0 151.038498 179.0 154.996994 189.0 161.0439 12.0 163.038605 35.0 173.007706 377.0 191.018402 500.0 195.0289 16.0 205.034607 121.0 223.044998 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328206 PEPMASS=308.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328206 SCANS=6667 54.163502 46.0 58.568001 42.0 67.588997 44.0 68.5979 48.0 68.616302 45.0 72.008499 68.0 73.054398 48.0 85.423798 46.0 85.689697 51.0 94.599197 42.0 110.739403 53.0 121.0289 56.0 122.036797 80.0 122.930397 46.0 127.890503 52.0 134.036606 183.0 135.044495 129.0 173.460098 257.0 179.920105 52.0 193.050003 157.0 210.066193 68.0 210.076904 999.0 226.498001 45.0 233.008896 122.0 237.548096 48.0 248.032196 186.0 248.9785 47.0 299.713715 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328207 PEPMASS=651.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of bilobalide (delta mass: 326.1212 Da; putative annotation: N/A; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328207 SCANS=6668 163.112503 999.0 165.128403 34.0 193.123795 109.0 207.104095 39.0 209.118698 17.0 219.102798 15.0 237.113403 120.0 251.092697 341.0 281.105499 11.0 325.092987 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328208 PEPMASS=457.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 150.0411 Da; putative annotation: N/A; putative formula: C3H2N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328208 SCANS=6669 71.012604 17.0 85.027802 22.0 87.007599 25.0 100.038902 16.0 102.055099 13.0 113.023201 74.0 115.019402 24.0 131.034103 14.0 131.080994 52.0 145.060699 15.0 157.029907 47.0 166.028702 62.0 168.014206 15.0 168.997498 15.0 174.087494 21.0 175.040802 60.0 187.041595 30.0 217.0522 90.0 247.063995 238.0 290.087402 37.0 291.041199 20.0 306.09079 48.0 307.088013 999.0 413.110596 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328209 PEPMASS=565.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 224.028 Da; putative annotation: N/A; putative formula: C5H8N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF76_NEG:scan:3789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328209 SCANS=6670 54.736301 23.0 71.013199 44.0 84.6717 21.0 89.023697 87.0 101.023499 62.0 104.718697 21.0 110.2659 20.0 111.171997 19.0 113.023499 66.0 119.034203 38.0 121.768204 20.0 127.195 22.0 131.649506 19.0 138.409698 20.0 141.009995 41.0 141.016098 790.0 143.033798 30.0 143.995697 20.0 173.464493 28.0 175.338699 19.0 177.369095 22.0 179.054901 60.0 213.958405 22.0 220.847794 21.0 223.018799 85.0 232.439697 22.0 269.095215 26.0 289.651001 24.0 341.107391 999.0 363.088989 34.0 423.110504 149.0 445.091705 76.0 475.470306 23.0 505.112915 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328210 PEPMASS=487.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 63.8857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328210 SCANS=6671 71.013802 11.0 83.050102 69.0 101.024399 13.0 109.029503 26.0 111.045197 152.0 113.024399 19.0 121.029602 11.0 123.045197 252.0 137.024399 88.0 155.035004 245.0 161.045593 101.0 169.014297 23.0 173.045502 43.0 201.990799 10.0 245.009293 12.0 273.097992 17.0 285.097992 60.0 317.087891 60.0 423.129303 999.0 423.157501 13.0 426.994598 10.0 441.140411 11.0 454.989288 15.0 469.135315 69.0 487.015503 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328211 PEPMASS=661.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 200.0302 Da; putative annotation: N/A; putative formula: C5H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328211 SCANS=6672 55.018002 11.0 57.033501 12.0 59.0131 174.0 61.987499 18.0 68.994904 12.0 71.013 194.0 73.029099 108.0 83.013496 45.0 85.028702 82.0 87.008301 19.0 89.024002 96.0 93.034897 13.0 95.014297 11.0 97.029404 16.0 99.0084 67.0 100.9608 10.0 101.024101 189.0 106.042801 42.0 111.009499 11.0 112.985901 15.0 113.024597 61.0 115.040001 15.0 119.050903 10.0 125.0243 38.0 131.035202 17.0 134.606598 11.0 141.017197 42.0 149.060394 10.0 159.104294 10.0 165.018707 19.0 175.112793 18.0 177.092194 17.0 187.037399 19.0 191.108505 15.0 213.039795 23.0 213.089996 56.0 265.079315 10.0 299.164795 890.0 303.134613 68.0 321.146698 999.0 345.199493 10.0 370.774902 14.0 457.735687 11.0 461.220215 213.0 483.19989 186.0 593.265076 363.0 615.240417 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328212 PEPMASS=958.726 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 779.6701 Da; putative annotation: N/A; putative formula: C53H85N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_2_NEG_C18:scan:13023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328212 SCANS=6673 59.013599 999.0 71.013496 525.0 73.029503 166.0 83.930801 141.0 89.024101 950.0 101.0242 616.0 104.6614 139.0 113.024101 410.0 119.034897 190.0 131.035507 142.0 161.045807 223.0 173.573807 119.0 179.056595 189.0 378.376892 164.0 461.507111 131.0 628.646179 152.0 644.124512 153.0 786.8573 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328213 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 198.029 Da; putative annotation: N/A; putative formula: C8H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328213 SCANS=6674 59.013199 50.0 71.013496 86.0 85.029198 14.0 89.024101 261.0 92.064903 11.0 92.07 21.0 101.024399 181.0 113.0243 74.0 119.035004 72.0 125.024498 14.0 129.352493 11.0 131.035095 14.0 143.034897 23.0 161.045502 66.0 179.056198 438.0 203.056702 15.0 221.067093 79.0 263.0755 17.0 281.087006 35.0 341.109009 267.0 358.797394 10.0 383.119507 657.0 413.128387 29.0 443.140594 156.0 503.160614 75.0 539.137878 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328214 PEPMASS=383.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 190.0564 Da; putative annotation: N/A; putative formula: C10H10N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060052:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328214 SCANS=6675 131.529297 12.0 134.037292 64.0 149.060699 37.0 178.026993 67.0 193.050598 999.0 203.034805 39.0 207.065903 17.0 235.060898 48.0 351.098389 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328215 PEPMASS=691.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 512.2994 Da; putative annotation: N/A; putative formula: C28H48O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328215 SCANS=6676 55.465801 85.0 57.523899 75.0 59.012901 693.0 70.520897 111.0 71.013 481.0 72.992401 210.0 85.028999 185.0 89.024002 492.0 101.024101 299.0 102.670998 92.0 113.0243 349.0 115.942596 94.0 143.034897 113.0 179.055801 226.0 231.937103 116.0 488.146698 111.0 509.295105 115.0 523.242798 123.0 574.518372 141.0 671.348511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328216 PEPMASS=497.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328216 SCANS=6677 50.129101 29.0 52.7798 29.0 55.632702 26.0 59.014198 265.0 59.859001 32.0 71.014297 119.0 76.267403 31.0 85.030098 29.0 89.024803 139.0 89.955101 29.0 101.025002 100.0 106.450203 31.0 113.025299 88.0 119.035103 37.0 127.002296 57.0 128.255798 29.0 141.018097 37.0 153.055298 39.0 161.134796 40.0 168.960999 36.0 203.108994 34.0 205.124496 112.0 223.134995 78.0 227.106796 52.0 237.080505 36.0 243.100998 232.0 245.116302 39.0 249.113693 41.0 271.096313 974.0 287.120789 188.0 289.098114 33.0 407.168915 146.0 451.157288 999.0 484.854187 37.0 497.161591 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328217 PEPMASS=1269.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 912.5855 Da; putative annotation: N/A; putative formula: C52H72N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328217 SCANS=6678 67.801697 54.0 69.8312 50.0 89.208702 48.0 179.1091 81.0 234.280106 45.0 311.208893 61.0 313.218414 99.0 339.197113 132.0 357.208496 999.0 1172.771851 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328218 PEPMASS=280.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:std_mix_all_neg_2_1uM:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328218 SCANS=6679 82.028297 28.0 86.0233 10.0 88.986801 12.0 106.064903 15.0 112.9841 12.0 122.021004 15.0 140.031693 39.0 150.091202 23.0 168.102097 226.0 194.081604 75.0 212.092499 999.0 234.074707 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328219 PEPMASS=248.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:std_mix_all_neg_3_100uM_ph2_2:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328219 SCANS=6680 82.028297 29.0 86.023102 13.0 106.064598 16.0 150.091293 24.0 168.102097 228.0 194.081406 65.0 212.092499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328220 PEPMASS=731.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 552.2226 Da; putative annotation: N/A; putative formula: C29H36N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328220 SCANS=6681 51.3717 46.0 55.559502 45.0 59.012402 742.0 71.012299 314.0 73.027901 53.0 78.515297 47.0 83.012398 135.0 89.023003 412.0 101.023003 357.0 113.023102 210.0 119.033699 114.0 135.116699 75.0 151.037704 49.0 153.018707 140.0 161.096603 200.0 168.041794 999.0 179.106903 355.0 181.050507 106.0 183.065399 727.0 185.081497 58.0 185.097198 66.0 191.035599 60.0 195.065598 64.0 197.324799 54.0 203.1073 112.0 205.087799 65.0 223.095505 251.0 229.087204 108.0 242.196793 53.0 247.098099 109.0 265.109589 135.0 268.175201 55.0 298.184509 56.0 379.638885 60.0 551.213623 259.0 584.364624 56.0 712.303528 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328221 PEPMASS=150.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 61.8656 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328221 SCANS=6682 57.033401 98.0 57.0336 170.0 57.033798 221.0 57.034 171.0 57.034199 101.0 58.005199 51.0 58.005402 46.0 59.012402 73.0 59.0126 321.0 59.012798 656.0 59.013 999.0 59.013199 954.0 59.013401 608.0 59.013699 290.0 59.013901 99.0 71.012604 114.0 71.012901 216.0 71.0131 310.0 71.013397 271.0 71.013702 166.0 71.014 70.0 72.992104 48.0 72.992401 78.0 72.992599 86.0 72.992897 58.0 83.012901 61.0 83.013199 97.0 83.013603 100.0 83.014 65.0 85.028999 46.0 89.023598 52.0 89.024002 65.0 89.024399 49.0 92.9263 63.0 92.926697 233.0 92.927101 464.0 92.927597 698.0 92.928001 660.0 92.928398 416.0 92.928802 191.0 92.929298 56.0 94.924301 67.0 94.924698 95.0 94.925201 82.0 94.925598 49.0 101.023399 70.0 101.023804 117.0 101.0243 139.0 101.024803 100.0 101.025299 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328222 PEPMASS=290.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 132.0803 Da; putative annotation: N/A; putative formula: C7H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:3856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328222 SCANS=6683 85.067299 26.0 113.0578 11.0 114.095596 83.0 116.068604 15.0 123.875099 15.0 130.087601 39.0 131.070908 234.0 131.087204 27.0 143.115799 12.0 158.082001 999.0 216.1474 20.0 260.133698 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328223 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 35.978 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:3776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328223 SCANS=6684 92.049797 316.0 116.047997 164.0 142.063904 241.0 156.068802 63.0 183.089706 274.0 185.105301 999.0 229.101898 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328224 PEPMASS=311.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 162.0789 Da; putative annotation: N/A; putative formula: C9H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Pexpansum+Cu_WT_neg:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328224 SCANS=6685 57.033199 140.0 57.835899 80.0 59.012299 171.0 61.986801 115.0 71.012199 203.0 73.027802 102.0 75.007202 403.0 85.027802 145.0 85.095001 87.0 87.007301 119.0 87.043602 131.0 89.022903 278.0 89.489799 87.0 97.028099 95.0 99.007004 127.0 101.022903 207.0 111.0439 98.0 113.022903 256.0 115.001801 84.0 115.038696 131.0 123.030998 111.0 124.039101 175.0 124.498497 82.0 130.0858 145.0 131.0336 846.0 131.070297 448.0 136.039902 99.0 139.0383 95.0 146.960007 359.0 149.059601 87.0 152.021698 90.0 174.9552 999.0 193.750504 93.0 220.404999 93.0 243.171494 359.0 243.614899 96.0 248.186096 99.0 265.092407 692.0 267.136414 119.0 270.977112 98.0 281.113892 141.0 311.075592 133.0 311.123413 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328225 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0892 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328225 SCANS=6686 51.1255 16.0 55.017899 99.0 57.033798 181.0 58.005001 17.0 58.325699 16.0 59.013 681.0 61.987499 98.0 67.018097 72.0 68.994797 68.0 69.033798 29.0 71.013199 881.0 72.016701 16.0 72.992401 384.0 73.028702 38.0 74.024101 61.0 75.008102 186.0 79.956802 27.0 83.013199 34.0 84.021103 40.0 85.028999 782.0 86.032303 20.0 87.0084 217.0 89.023903 101.0 92.080498 33.0 92.085602 34.0 95.013603 200.0 99.008598 173.0 101.422501 19.0 103.003601 29.0 105.003601 16.0 108.084702 16.0 111.009102 19.0 113.024399 999.0 114.028 35.0 115.003403 72.0 117.019302 32.0 120.684502 16.0 121.101997 125.0 122.105797 23.0 129.019501 41.0 133.014603 73.0 151.528503 16.0 163.075394 20.0 165.092102 998.0 166.095505 115.0 175.024994 98.0 258.514191 18.0 266.074097 20.0 341.196899 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328226 PEPMASS=414.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 137.0595 Da; putative annotation: N/A; putative formula: C6H7N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328226 SCANS=6687 50.955002 20.0 55.781101 20.0 59.2006 23.0 65.013802 37.0 66.923798 24.0 68.995003 999.0 75.0233 121.0 91.6427 26.0 92.084396 116.0 93.034103 36.0 107.049896 29.0 107.347198 25.0 109.142197 26.0 112.985703 334.0 121.029503 239.0 127.112602 238.0 127.129097 28.0 134.037201 417.0 136.051697 49.0 147.008301 32.0 233.153793 30.0 277.144287 903.0 278.121613 27.0 278.14859 142.0 319.132904 342.0 320.13739 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328227 PEPMASS=265.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 116.0843 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328227 SCANS=6688 51.336498 43.0 59.0098 73.0 59.012299 571.0 59.350498 44.0 63.315498 49.0 71.012398 720.0 71.0485 59.0 76.342598 49.0 83.178398 47.0 85.027901 113.0 87.007004 86.0 89.022797 999.0 91.024002 46.0 94.028603 67.0 96.958603 118.0 97.027901 58.0 99.0075 64.0 101.022697 122.0 103.353897 58.0 105.281998 57.0 113.023102 141.0 127.049896 81.0 131.033401 164.0 133.085907 309.0 133.942902 57.0 146.521698 51.0 149.044601 154.0 191.053894 83.0 197.044205 108.0 265.033813 100.0 265.072113 569.0 265.129486 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328228 PEPMASS=348.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328228 SCANS=6689 51.521801 28.0 51.526402 38.0 58.028801 52.0 74.023697 243.0 75.075897 30.0 84.466499 30.0 84.694504 27.0 86.023598 106.0 99.055099 192.0 101.736 31.0 108.893501 35.0 116.0345 84.0 125.034698 340.0 127.050301 51.0 128.034302 824.0 141.066406 157.0 143.045303 999.0 145.061005 181.0 146.045303 126.0 153.066193 99.0 160.006805 305.0 166.097595 59.0 167.045197 76.0 167.082001 42.0 177.035507 67.0 179.045105 253.0 185.055801 170.0 196.398407 32.0 204.948502 41.0 210.087601 288.0 221.087402 70.0 228.100403 36.0 242.077606 38.0 254.078598 307.0 272.089508 327.0 286.837708 36.0 288.065887 62.0 306.076904 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328229 PEPMASS=356.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 220.9596 Da; putative annotation: N/A; putative formula: CH-1N7O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE90:scan:3811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328229 SCANS=6690 65.002899 12.0 65.9981 248.0 81.034401 101.0 91.018898 21.0 92.026703 17.0 93.0345 831.0 95.001198 20.0 95.013802 92.0 95.030197 347.0 105.021797 12.0 108.021599 311.0 117.022003 52.0 117.0345 40.0 118.0298 298.0 119.013702 11.0 119.050102 10.0 120.009003 134.0 120.025497 36.0 123.008698 19.0 133.016907 239.0 135.045105 999.0 136.040298 10.0 137.040695 37.0 138.035706 11.0 139.019897 27.0 148.004105 13.0 159.045105 55.0 160.040298 672.0 161.040802 22.0 162.056 124.0 164.015503 12.0 175.056396 45.0 212.052002 13.0 213.035797 15.0 240.046204 12.0 282.057495 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328230 PEPMASS=613.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 406.2947 Da; putative annotation: N/A; putative formula: C22H38N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:4616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328230 SCANS=6691 80.433701 13.0 86.601303 15.0 87.009697 103.0 92.5616 14.0 93.0354 389.0 95.128098 14.0 101.328903 13.0 119.051804 20.0 120.919296 14.0 132.716995 15.0 135.045593 573.0 137.024506 999.0 140.405502 16.0 161.855392 15.0 163.039398 61.0 179.033203 585.0 207.028702 209.0 229.013306 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328231 PEPMASS=551.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Flutamide (delta mass: 276.0712 Da; putative annotation: N/A; putative formula: C9H16N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_500:scan:7203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328231 SCANS=6692 55.167801 26.0 64.683197 28.0 78.705299 27.0 82.196198 26.0 91.910698 32.0 160.037796 111.0 182.006302 69.0 186.017502 46.0 190.012299 35.0 202.012299 999.0 202.031097 60.0 205.0233 425.0 206.007095 50.0 240.792999 27.0 275.064789 513.0 348.001495 26.0 517.287415 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328232 PEPMASS=431.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 168.0272 Da; putative annotation: N/A; putative formula: C4H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328232 SCANS=6693 56.1479 33.0 79.955803 140.0 89.807098 40.0 91.795097 35.0 96.958199 35.0 115.002899 36.0 128.566696 37.0 150.030899 633.0 165.054596 999.0 167.019806 46.0 181.069595 43.0 183.065598 134.0 193.730698 44.0 198.914307 45.0 203.000793 90.0 233.408005 39.0 237.770905 40.0 243.164307 40.0 263.023499 767.0 304.586914 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328233 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 180.1144 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328233 SCANS=6694 57.033199 110.0 57.925701 84.0 59.012501 771.0 64.427399 85.0 71.012398 615.0 72.991699 773.0 73.027901 203.0 75.007202 227.0 78.484596 83.0 79.955002 97.0 85.027901 720.0 87.007202 153.0 89.023003 329.0 91.794403 93.0 94.979202 340.0 95.012497 169.0 99.007202 118.0 101.023102 187.0 103.002296 280.0 109.143303 93.0 113.023201 999.0 119.4879 96.0 122.252502 95.0 126.021896 96.0 131.033798 142.0 153.127106 743.0 179.106903 278.0 193.0345 467.0 197.117706 228.0 304.842194 97.0 331.400208 127.0 337.184113 201.0 373.149597 492.0 373.187012 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328234 PEPMASS=445.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 270.1827 Da; putative annotation: N/A; putative formula: C15H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328234 SCANS=6695 55.2939 79.0 57.033199 214.0 59.012299 368.0 63.7658 82.0 66.900803 71.0 67.059998 88.0 67.1894 94.0 71.012199 493.0 72.991501 179.0 75.007103 409.0 80.963699 189.0 83.012199 90.0 85.027901 999.0 87.007103 180.0 87.043701 418.0 87.812698 91.0 95.012299 139.0 96.958603 167.0 99.007103 257.0 99.013199 101.0 113.022797 935.0 119.048798 155.0 139.649704 102.0 162.429504 115.0 163.039001 121.0 179.331802 105.0 190.889496 96.0 194.743393 142.0 228.4814 102.0 238.120895 101.0 238.772293 98.0 269.147705 89.0 269.176605 396.0 281.192413 99.0 363.513885 105.0 445.192688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328235 PEPMASS=993.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-3_Neg_high:scan:4783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328235 SCANS=6696 178.2836 44.0 178.284897 78.0 178.286102 45.0 178.293793 60.0 178.295105 44.0 241.006195 73.0 241.008194 121.0 241.0103 145.0 241.012299 109.0 241.014297 62.0 255.227005 50.0 255.229202 90.0 255.2314 115.0 255.233597 83.0 255.235794 43.0 303.225006 78.0 303.227814 145.0 303.230591 203.0 303.23349 173.0 303.236298 103.0 303.239105 38.0 367.546204 37.0 367.549988 37.0 391.2164 37.0 391.220612 78.0 391.224792 82.0 391.228912 51.0 553.257874 40.0 553.264893 79.0 553.27179 120.0 553.278809 112.0 553.285828 67.0 571.282898 41.0 571.290222 40.0 857.460693 41.0 857.474182 160.0 857.487671 468.0 857.501221 793.0 857.514709 999.0 857.528076 757.0 857.541626 436.0 857.555115 143.0 879.453308 43.0 879.467285 80.0 879.481323 112.0 879.4953 96.0 879.509277 58.0 949.875977 47.0 949.891724 53.0 949.90741 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328236 PEPMASS=573.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 394.267 Da; putative annotation: N/A; putative formula: C18H38N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328236 SCANS=6697 59.017502 298.0 59.054401 11.0 71.016502 200.0 71.036102 17.0 73.029404 24.0 85.027199 26.0 87.009003 16.0 88.7537 21.0 89.026802 999.0 89.046997 19.0 95.014999 19.0 101.025299 301.0 107.0383 37.0 113.026497 243.0 119.036301 753.0 125.027496 32.0 131.036804 89.0 143.035202 177.0 149.043793 158.0 161.046494 296.0 179.056198 401.0 279.228302 173.0 293.221985 16.0 295.226501 37.0 311.222107 50.0 573.29303 86.0 573.348816 34.0 573.414612 817.0 573.452087 46.0 573.462524 79.0 573.476929 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328237 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 88.0174 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328237 SCANS=6698 55.020199 109.0 57.039299 218.0 59.017601 999.0 60.02 15.0 70.0401 132.0 71.014999 557.0 71.028603 75.0 72.011902 192.0 75.0084 136.0 78.963997 131.0 85.030197 190.0 87.009499 238.0 88.041496 267.0 89.025803 334.0 95.013702 115.0 95.025902 19.0 96.960098 126.0 99.013 156.0 101.027298 20.0 113.026497 52.0 113.038696 251.0 114.0028 21.0 114.017998 84.0 114.039398 94.0 127.0485 22.0 131.044907 157.0 165.988007 25.0 183.020599 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328238 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:69:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328238 SCANS=6699 83.014397 72.0 107.015099 12.0 109.0308 51.0 125.025299 50.0 135.045898 17.0 137.024597 69.0 151.003204 150.0 153.018799 999.0 164.010696 93.0 209.061096 12.0 211.7146 11.0 253.050598 72.0 271.062286 18.0 289.072205 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328239 PEPMASS=238.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 58.9814 Da; putative annotation: N/A; putative formula: CHNS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328239 SCANS=6700 57.974201 109.0 59.004002 21.0 59.012299 999.0 71.012299 90.0 72.973801 46.0 72.991501 26.0 74.005402 73.0 74.023201 18.0 75.007401 18.0 78.957497 159.0 79.9561 15.0 80.963699 53.0 85.027802 16.0 86.023102 18.0 87.007103 57.0 89.022797 190.0 96.958603 18.0 96.968002 170.0 98.023201 16.0 99.007004 23.0 100.038696 26.0 101.022797 53.0 103.918701 27.0 108.995003 12.0 110.022797 33.0 113.022598 45.0 117.017502 25.0 118.049103 53.0 119.033203 297.0 120.010597 199.0 121.990196 25.0 124.0056 218.0 126.001999 32.0 140.010193 83.0 141.015198 43.0 150.021194 13.0 151.9832 29.0 152.000198 14.0 161.043701 114.0 165.910904 14.0 179.054199 974.0 181.895401 14.0 193.026794 47.0 204.048599 18.0 219.843201 15.0 219.928101 34.0 223.026794 95.0 237.869507 65.0 238.001907 66.0 238.039307 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328240 PEPMASS=379.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 186.0789 Da; putative annotation: N/A; putative formula: C11H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328240 SCANS=6701 53.318199 59.0 59.012402 514.0 61.986801 82.0 64.274803 61.0 71.012199 117.0 72.007599 130.0 72.991699 775.0 73.028198 88.0 75.007103 77.0 81.434799 72.0 81.548302 61.0 84.351097 66.0 85.027901 165.0 86.6996 64.0 88.5942 59.0 89.022903 184.0 91.797501 94.0 91.802498 113.0 99.0439 86.0 101.022903 180.0 103.002197 116.0 109.028099 117.0 113.022697 364.0 116.049103 362.0 119.033203 93.0 121.722801 61.0 135.044098 122.0 136.486496 65.0 142.064606 153.0 143.070099 439.0 149.034302 77.0 159.091904 76.0 165.054901 97.0 183.0914 122.0 193.080505 84.0 203.081406 999.0 215.577194 65.0 233.073105 79.0 251.583801 72.0 255.115005 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328241 PEPMASS=565.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of naringenin CollisionEnergy:102040 (delta mass: 294.0944 Da; putative annotation: N/A; putative formula: C16H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328241 SCANS=6702 59.0126 18.0 65.0019 27.0 71.012299 14.0 72.991699 20.0 83.012299 26.0 89.023003 16.0 93.033203 32.0 99.007202 13.0 101.023102 12.0 107.012497 97.0 109.028397 17.0 113.023102 12.0 119.048897 231.0 125.023102 155.0 135.043793 113.0 137.0233 17.0 145.028198 162.0 149.023499 17.0 151.002502 999.0 152.005905 20.0 161.023193 27.0 165.018295 38.0 175.002808 19.0 175.038895 16.0 177.018097 41.0 179.033798 30.0 185.060196 13.0 187.074997 19.0 191.055099 30.0 193.013306 18.0 193.049805 13.0 197.045197 27.0 227.070496 36.0 231.065994 12.0 235.024002 17.0 269.044189 13.0 271.060913 705.0 272.063904 43.0 297.113007 34.0 313.07019 21.0 325.056702 12.0 419.119812 12.0 427.087097 22.0 445.102905 49.0 565.155884 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328242 PEPMASS=385.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328242 SCANS=6703 112.985497 118.0 149.060699 10.0 175.039902 23.0 273.149689 67.0 299.128601 21.0 317.139313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328243 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bergaptol (delta mass: 190.1368 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D8_484:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328243 SCANS=6704 59.0131 101.0 117.034599 144.0 119.050003 11.0 145.029694 32.0 163.039597 32.0 173.023895 39.0 201.019302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328244 PEPMASS=617.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 113.9931 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16487_NEG:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328244 SCANS=6705 89.024101 78.0 101.024597 105.0 110.724197 11.0 112.985703 828.0 113.024498 21.0 119.035301 86.0 125.0242 12.0 137.136597 10.0 143.0354 53.0 144.751099 12.0 161.046097 46.0 179.056198 191.0 237.621704 11.0 323.099915 55.0 341.109406 199.0 345.081085 21.0 363.091705 78.0 503.161987 999.0 525.143616 360.0 541.476074 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328245 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D77_NEG:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328245 SCANS=6706 71.0131 11.0 75.008202 100.0 85.0289 96.0 95.0131 13.0 113.023697 57.0 129.018402 17.0 157.013397 10.0 160.990295 33.0 161.044495 10.0 172.990005 13.0 203.055099 43.0 221.0112 32.0 221.065506 999.0 383.063812 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328246 PEPMASS=1127.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 408.2263 Da; putative annotation: N/A; putative formula: C21H32N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328246 SCANS=6707 78.959 66.0 79.943298 29.0 152.995804 309.0 171.005798 44.0 227.033203 13.0 227.201294 14.0 253.2173 999.0 254.2211 40.0 255.207199 10.0 255.232803 552.0 297.152588 16.0 391.225189 25.0 407.21991 42.0 465.262604 21.0 483.2742 23.0 718.47467 17.0 719.486328 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328247 PEPMASS=378.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 203.0429 Da; putative annotation: N/A; putative formula: C7H9NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D190_NEG:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328247 SCANS=6708 61.987801 162.0 71.013298 51.0 72.9925 11.0 75.008102 50.0 78.958504 218.0 85.0289 343.0 87.008102 43.0 89.023804 26.0 95.013199 185.0 99.008102 149.0 103.002899 35.0 111.008102 14.0 113.023697 818.0 115.002998 33.0 117.018501 52.0 124.0158 356.0 125.023598 18.0 129.018494 37.0 139.0392 286.0 157.013397 25.0 175.015198 13.0 175.023804 222.0 297.060791 17.0 315.070587 999.0 378.239685 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328248 PEPMASS=523.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 326.0583 Da; putative annotation: N/A; putative formula: C14H18N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:4473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328248 SCANS=6709 50.520302 16.0 54.2253 23.0 59.013199 79.0 72.403297 16.0 94.010597 22.0 95.013603 30.0 100.223297 20.0 100.824699 27.0 105.723701 22.0 113.540703 17.0 120.4403 23.0 123.008797 279.0 138.032303 857.0 141.017105 26.0 153.055801 275.0 166.998306 169.0 182.022095 999.0 197.0457 961.0 241.741104 23.0 259.973694 22.0 279.048187 33.0 359.098785 375.0 381.07959 25.0 441.101715 528.0 472.981903 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328249 PEPMASS=340.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 165.0875 Da; putative annotation: N/A; putative formula: C4H7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_24NEG:scan:4976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328249 SCANS=6710 68.997902 16.0 69.583298 12.0 71.013901 144.0 72.017197 29.0 72.992996 21.0 75.008797 116.0 76.0121 31.0 85.029602 650.0 86.032997 228.0 87.008904 151.0 88.012001 26.0 89.024498 62.0 95.014 278.0 96.017303 119.0 99.005402 16.0 99.008904 317.0 100.012199 109.0 103.0037 55.0 103.242897 12.0 104.007103 16.0 111.008797 30.0 112.012001 12.0 113.024597 999.0 114.028 460.0 115.003799 83.0 116.007004 25.0 117.0196 131.0 118.022797 44.0 129.019608 86.0 130.023102 35.0 133.545502 14.0 148.053299 568.0 149.056595 649.0 157.014893 28.0 158.017899 15.0 161.061203 44.0 163.069199 19.0 163.076797 279.0 163.088303 13.0 164.0802 385.0 173.478394 13.0 175.025101 88.0 176.028793 47.0 226.341293 13.0 260.129791 89.0 322.101715 14.0 340.087891 52.0 340.112305 265.0 340.134705 18.0 340.204895 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328250 PEPMASS=273.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 100.0159 Da; putative annotation: Succinic acid; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:5748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328250 SCANS=6711 54.990501 20.0 60.7579 19.0 61.6213 18.0 73.0289 304.0 83.049797 29.0 85.0289 23.0 91.914299 30.0 92.971199 24.0 93.034203 327.0 94.037498 32.0 94.197304 21.0 99.008499 234.0 99.044899 56.0 111.045097 233.0 112.048401 38.0 117.019302 649.0 118.022301 28.0 129.019302 25.0 130.849701 25.0 137.024399 156.0 143.034897 69.0 153.055603 39.0 155.034897 161.0 162.668396 24.0 167.813599 22.0 168.268204 24.0 170.081406 22.0 172.603897 22.0 173.045303 999.0 173.052795 48.0 174.048904 87.0 217.511398 24.0 226.983093 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328251 PEPMASS=605.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.1997 Da; putative annotation: 17.beta.-Estradiol 3-.beta.-D-glucuronide; putative formula: C24H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328251 SCANS=6712 57.033699 19.0 59.0131 133.0 71.0131 41.0 75.008202 83.0 85.029099 369.0 87.008301 47.0 89.024002 16.0 95.013603 150.0 96.959801 12.0 99.008698 120.0 103.003601 62.0 111.008301 13.0 113.024498 999.0 115.003502 41.0 117.019096 67.0 119.0504 43.0 121.029297 85.0 121.065598 21.0 129.019501 47.0 135.045502 20.0 157.014999 14.0 175.024994 223.0 201.022903 299.0 202.026703 33.0 203.018906 10.0 241.087906 156.0 263.857605 10.0 380.049286 39.0 417.119507 385.0 418.122192 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328252 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 178.0628 Da; putative annotation: 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98RM_GW-9591-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1002:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328252 SCANS=6713 58.005299 33.0 59.013199 177.0 71.013397 237.0 72.992699 52.0 85.028999 50.0 87.008499 20.0 89.0242 194.0 95.013603 26.0 101.0243 127.0 113.024498 74.0 119.035004 103.0 134.037292 17.0 143.035004 11.0 151.040298 14.0 161.024704 22.0 162.032303 853.0 163.039795 33.0 177.055695 999.0 179.056793 10.0 357.121613 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328253 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 144.0793 Da; putative annotation: N/A; putative formula: C8H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328253 SCANS=6714 57.033001 21.0 59.012299 21.0 71.012398 61.0 71.048599 23.0 73.027901 23.0 85.028 39.0 89.023003 10.0 95.012299 14.0 99.007301 10.0 99.043701 35.0 101.022903 36.0 108.020302 169.0 109.028198 374.0 113.023201 39.0 115.038498 14.0 117.054398 293.0 121.028503 49.0 123.0439 17.0 125.022797 14.0 151.039001 31.0 152.010406 999.0 153.018204 689.0 153.053894 34.0 161.044495 25.0 161.0811 61.0 163.039307 29.0 165.017593 43.0 181.049805 10.0 181.086105 12.0 197.044907 66.0 207.029297 11.0 211.060104 17.0 225.040894 11.0 239.055603 69.0 253.073196 12.0 269.066895 20.0 297.06189 107.0 299.078094 26.0 315.072601 368.0 415.124786 191.0 459.151398 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328254 PEPMASS=454.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.1474 Da; putative annotation: N/A; putative formula: C15H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328254 SCANS=6715 56.339401 26.0 59.013401 97.0 59.209599 28.0 61.995201 27.0 66.547997 28.0 71.013802 81.0 75.008598 54.0 81.6493 30.0 85.029404 183.0 86.7033 31.0 93.034401 120.0 93.328499 29.0 95.013603 74.0 99.008598 93.0 103.003502 104.0 113.024399 999.0 117.019402 58.0 143.0354 31.0 175.024506 390.0 234.149399 817.0 386.172302 228.0 454.175812 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328255 PEPMASS=440.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 265.1676 Da; putative annotation: N/A; putative formula: C15H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328255 SCANS=6716 59.013599 91.0 65.625198 14.0 66.013298 12.0 71.013496 45.0 72.992897 18.0 75.008698 100.0 85.029404 200.0 87.008698 33.0 89.024002 19.0 91.528198 13.0 93.033997 19.0 95.013702 60.0 99.008698 130.0 103.003502 85.0 113.016296 22.0 113.024399 999.0 113.030998 17.0 113.032501 28.0 115.003799 25.0 117.019096 88.0 127.101196 14.0 129.019104 45.0 129.677704 14.0 148.447495 15.0 157.013794 40.0 160.180603 18.0 160.194702 15.0 163.144806 16.0 175.024597 262.0 182.887299 14.0 245.445496 13.0 264.160309 429.0 278.223999 15.0 422.180695 24.0 440.192413 869.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328256 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 196.1462 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328256 SCANS=6717 58.704498 45.0 59.0135 158.0 66.708099 44.0 71.013702 188.0 72.992897 446.0 75.008499 135.0 76.837196 49.0 85.029198 198.0 89.0243 218.0 99.008003 54.0 101.0243 93.0 103.003601 335.0 111.094101 54.0 113.0243 877.0 120.012001 98.0 130.323898 58.0 131.035004 193.0 133.014297 51.0 157.014404 98.0 175.024597 159.0 193.035004 999.0 213.149597 330.0 296.911591 59.0 305.162201 79.0 321.206207 80.0 323.546906 55.0 389.180389 910.0 389.257294 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328257 PEPMASS=1067.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309298 Flavone base + 3O, C-Pen, C-Pen (delta mass: 534.1305 Da; putative annotation: N/A; putative formula: C26H23N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3185:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328257 SCANS=6718 191.036697 11.0 296.070404 11.0 297.079987 26.0 311.05481 11.0 323.05719 27.0 325.072296 39.0 328.059814 15.0 353.066711 158.0 354.066589 14.0 365.067413 34.0 383.079407 158.0 395.081604 15.0 413.082703 35.0 425.089111 33.0 443.098206 117.0 444.109589 20.0 473.106598 83.0 515.13269 15.0 533.130493 999.0 534.13678 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328258 PEPMASS=1157.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside C (delta mass: 704.2183 Da; putative annotation: N/A; putative formula: C34H37N6O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3138:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328258 SCANS=6719 89.021202 40.0 99.006203 31.0 99.406601 10.0 113.022202 47.0 158.036804 26.0 175.028305 89.0 176.025604 41.0 198.997406 20.0 275.071411 51.0 277.088104 999.0 278.087799 118.0 283.05719 18.0 285.074585 33.0 413.090515 41.0 425.092407 22.0 453.120087 548.0 454.117798 35.0 466.166901 29.0 470.176788 24.0 540.66803 29.0 1135.408203 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328259 PEPMASS=304.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyridoxine (delta mass: 136.0495 Da; putative annotation: N/A; putative formula: C4H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S3_W1:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328259 SCANS=6720 61.9874 10.0 107.038902 22.0 108.044701 99.0 112.048401 17.0 120.043503 27.0 121.029999 11.0 121.052696 110.0 122.060898 394.0 135.030701 23.0 135.059692 11.0 136.041107 17.0 138.056107 222.0 148.040405 18.0 150.055298 999.0 153.066803 18.0 162.066101 17.0 166.050797 333.0 168.066803 854.0 185.043304 13.0 214.096497 14.0 226.061401 30.0 244.076508 46.0 304.075104 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328260 PEPMASS=579.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 238.2295 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328260 SCANS=6721 53.834599 57.0 54.897301 60.0 57.736801 52.0 59.0131 542.0 60.976601 64.0 61.987701 161.0 63.652199 59.0 67.665802 56.0 70.9543 58.0 71.013298 419.0 71.611298 63.0 74.829803 59.0 78.818398 66.0 83.013397 115.0 85.029099 119.0 87.0084 558.0 88.531898 69.0 89.024101 413.0 101.0242 275.0 103.752197 65.0 113.024498 539.0 114.989197 67.0 115.547699 67.0 115.920601 140.0 119.035004 219.0 120.460197 58.0 124.8563 71.0 128.018204 62.0 129.840393 66.0 130.944305 74.0 143.035004 167.0 149.004501 67.0 159.704193 78.0 161.045502 162.0 205.783203 86.0 231.553604 76.0 255.232803 999.0 256.236389 224.0 269.247894 388.0 270.251587 135.0 297.243988 108.0 305.125793 94.0 323.098907 126.0 341.108887 197.0 408.141602 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328261 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 352.1004 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328261 SCANS=6722 59.012798 483.0 71.012802 441.0 73.028397 81.0 85.028702 180.0 89.0233 647.0 89.947899 65.0 101.023499 270.0 113.023499 779.0 119.033997 124.0 122.260597 72.0 122.888 60.0 128.034302 465.0 131.033905 999.0 131.070404 902.0 137.855698 68.0 149.045105 244.0 149.273102 63.0 161.044998 94.0 184.608307 66.0 207.087708 175.0 221.925797 84.0 233.065994 96.0 339.128815 114.0 369.1409 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328262 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328262 SCANS=6723 59.0093 30.0 59.012798 892.0 71.012802 229.0 73.028503 31.0 85.028503 98.0 89.016998 24.0 89.023399 894.0 91.039001 125.0 91.044502 20.0 101.023201 126.0 101.709297 17.0 113.023399 58.0 119.033798 22.0 131.033997 360.0 149.0439 28.0 161.044693 32.0 163.060394 999.0 167.037903 27.0 223.081894 595.0 228.146393 21.0 269.010712 33.0 269.072601 22.0 269.210602 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328263 PEPMASS=755.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 428.278 Da; putative annotation: N/A; putative formula: C24H44O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:12765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328263 SCANS=6724 51.365398 112.0 53.821098 117.0 59.391701 143.0 69.089302 143.0 71.258797 131.0 77.693703 145.0 83.049698 708.0 86.5895 158.0 89.926598 159.0 91.069298 172.0 91.912003 165.0 91.914497 386.0 98.761497 172.0 101.861099 165.0 109.029503 166.0 117.353798 167.0 118.371498 144.0 121.029503 777.0 121.419601 151.0 126.306297 147.0 131.254593 169.0 135.045105 186.0 161.060699 513.0 205.086594 999.0 247.023804 189.0 313.238892 186.0 327.123596 216.0 424.053314 199.0 473.891815 157.0 605.352295 173.0 619.716492 187.0 750.464478 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328264 PEPMASS=1372.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 920.9965 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328264 SCANS=6725 133.028 12.0 175.039001 12.0 176.012497 11.0 177.0186 170.0 219.029602 77.0 245.081497 18.0 271.059906 16.0 279.050415 39.0 287.094208 20.0 289.072693 19.0 331.081085 51.0 349.091888 16.0 391.10379 121.0 392.108887 20.0 451.125092 999.0 452.128998 141.0 453.131287 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328265 PEPMASS=683.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Undulatoside A (delta mass: 330.0957 Da; putative annotation: N/A; putative formula: C17H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S6:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328265 SCANS=6726 75.911697 37.0 87.007301 21.0 93.033096 94.0 111.0438 15.0 133.028305 24.0 135.0439 54.0 153.018295 21.0 155.034103 52.0 161.022507 30.0 173.044495 43.0 179.034195 104.0 190.966003 18.0 191.055298 999.0 191.135696 17.0 192.059006 31.0 317.087006 61.0 353.088013 598.0 354.092102 32.0 367.104614 32.0 395.098114 92.0 425.1073 18.0 455.120789 27.0 515.14032 23.0 521.129272 45.0 683.182312 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328266 PEPMASS=471.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leupeptin (delta mass: 46.0037 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-WM_n:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328266 SCANS=6727 106.319603 15.0 112.9851 48.0 154.0867 18.0 162.163498 11.0 172.097595 15.0 199.120895 15.0 200.037903 11.0 208.132996 80.0 211.074997 38.0 212.819199 65.0 223.180603 42.0 228.171204 33.0 237.090805 61.0 267.073212 39.0 267.169586 62.0 270.192902 87.0 284.197296 31.0 305.028412 13.0 323.246002 14.0 341.256104 47.0 355.278595 20.0 365.253815 45.0 383.267792 450.0 407.275085 28.0 408.265015 47.0 425.287598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328267 PEPMASS=473.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 292.0169 Da; putative annotation: N/A; putative formula: C10H13O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SPC-GM_n:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328267 SCANS=6728 89.023102 81.0 101.023697 127.0 113.0242 72.0 115.769798 76.0 129.518997 57.0 163.0298 88.0 163.060898 98.0 181.070801 999.0 212.701202 62.0 212.742905 118.0 212.757401 100.0 212.794601 60.0 215.448807 101.0 215.469193 174.0 215.494293 65.0 237.091202 142.0 286.913391 71.0 305.044312 95.0 309.021301 533.0 332.095886 78.0 332.625488 72.0 338.03241 79.0 351.032501 287.0 363.032288 141.0 473.092407 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328268 PEPMASS=547.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 386.3033 Da; putative annotation: N/A; putative formula: C22H42O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328268 SCANS=6729 55.0182 53.0 57.033699 30.0 58.005199 13.0 59.0131 478.0 71.013199 445.0 71.017303 16.0 72.992401 18.0 73.0289 204.0 78.416199 15.0 83.013397 81.0 85.029099 267.0 87.0084 42.0 89.024101 74.0 95.013702 78.0 97.029198 42.0 99.008499 55.0 101.0242 899.0 101.029602 12.0 113.024498 566.0 113.031303 12.0 125.024399 18.0 129.019501 13.0 131.035004 12.0 133.050507 55.0 143.035797 10.0 161.045502 999.0 235.082001 66.0 265.253998 57.0 313.645111 21.0 313.678314 17.0 501.343689 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328269 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328269 SCANS=6730 54.579899 75.0 59.0131 83.0 61.076401 83.0 68.398003 77.0 69.923599 102.0 71.893303 79.0 72.9925 80.0 73.907799 85.0 83.049698 246.0 88.900497 89.0 89.024002 234.0 89.5411 90.0 91.8993 99.0 91.912498 217.0 92.941299 89.0 101.023903 158.0 108.293198 81.0 109.029297 150.0 113.0242 122.0 121.029198 441.0 149.060501 999.0 163.076508 230.0 169.014206 195.0 176.727707 92.0 179.071396 178.0 192.771194 102.0 205.086899 423.0 228.879898 88.0 311.128906 344.0 313.144287 487.0 327.123688 182.0 355.786896 96.0 371.114105 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328270 PEPMASS=1091.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 375.4683 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:HY1-2-2:scan:5033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328270 SCANS=6731 163.589798 19.0 170.574402 17.0 197.794998 18.0 197.921997 17.0 210.842499 20.0 221.144501 19.0 224.111496 17.0 239.104706 17.0 240.655304 20.0 241.012405 17.0 253.217499 249.0 254.220993 31.0 255.2323 253.0 281.247803 999.0 282.252014 58.0 283.264008 46.0 287.0755 18.0 290.088501 67.0 303.44751 55.0 346.054504 19.0 394.971191 17.0 415.775299 17.0 451.227509 18.0 452.278992 65.0 565.205627 19.0 572.051025 18.0 697.400818 29.0 712.418884 18.0 716.524719 351.0 743.545227 20.0 745.557312 19.0 804.588623 20.0 807.906616 19.0 810.222778 18.0 862.549927 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328271 PEPMASS=491.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isomaltose (delta mass: 150.0312 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RM_BESC-847-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run883:scan:3015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328271 SCANS=6732 51.705101 28.0 54.1931 36.0 54.3349 28.0 59.013199 338.0 59.487701 28.0 71.013298 375.0 73.029198 60.0 83.013496 60.0 85.029099 64.0 87.008102 44.0 89.024101 634.0 94.973503 32.0 95.013702 43.0 97.029099 29.0 99.008904 50.0 101.024399 454.0 111.831001 28.0 113.0243 255.0 119.035004 431.0 119.556801 30.0 125.024399 319.0 128.420395 37.0 131.035095 78.0 135.008408 128.0 143.034698 119.0 149.046005 45.0 152.011307 80.0 153.019196 72.0 161.0457 106.0 167.035294 166.0 171.683304 33.0 179.056107 223.0 221.066498 184.0 244.287994 37.0 263.0784 76.0 272.378601 33.0 311.165192 35.0 323.098206 999.0 459.113586 370.0 491.075409 77.0 491.140808 670.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328272 PEPMASS=672.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 493.4884 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:27837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328272 SCANS=6733 51.8498 38.0 52.9258 30.0 55.237598 35.0 59.014 999.0 59.0158 67.0 71.014 436.0 72.890999 32.0 85.0298 65.0 86.348 37.0 89.024696 412.0 99.681198 36.0 100.933998 102.0 101.024696 343.0 108.972298 34.0 113.024696 146.0 119.035301 229.0 127.001801 136.0 130.944702 96.0 141.017303 366.0 161.046204 54.0 179.056503 88.0 181.009796 39.0 209.192093 82.0 224.2034 40.0 227.202194 54.0 239.238495 55.0 244.870193 34.0 252.2341 225.0 253.218399 58.0 263.01239 45.0 275.098785 38.0 393.091095 35.0 422.133606 35.0 462.469086 109.0 478.464294 68.0 510.490601 577.0 672.542175 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328273 PEPMASS=673.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.1274 Da; putative annotation: N/A; putative formula: C24H22N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328273 SCANS=6734 56.972198 54.0 59.013401 80.0 65.269997 53.0 75.008301 133.0 85.029404 361.0 87.009003 73.0 95.013603 95.0 96.960297 67.0 113.024597 999.0 121.4039 64.0 128.035797 416.0 140.027603 63.0 160.040497 780.0 162.057404 295.0 175.025497 349.0 214.686203 60.0 242.013107 616.0 256.130005 64.0 283.083191 573.0 284.087585 89.0 308.48349 77.0 336.073792 304.0 460.439514 82.0 485.041412 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328274 PEPMASS=800.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 621.6044 Da; putative annotation: N/A; putative formula: C36H75N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328274 SCANS=6735 59.012699 293.0 71.012703 210.0 87.007797 23.0 89.023399 509.0 101.023499 321.0 113.023598 153.0 119.034302 229.0 131.034393 44.0 143.034607 89.0 149.045105 33.0 161.045303 88.0 179.055893 241.0 281.247803 39.0 283.263702 12.0 309.279907 39.0 311.294403 16.0 355.320892 29.0 620.599426 303.0 638.610413 48.0 800.663879 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328275 PEPMASS=539.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 364.2617 Da; putative annotation: N/A; putative formula: C22H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_6:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328275 SCANS=6736 57.033401 25.0 59.012798 104.0 59.919899 10.0 68.994698 27.0 71.012802 79.0 72.992104 21.0 73.028503 21.0 75.007599 141.0 83.990402 10.0 85.028397 360.0 87.007698 61.0 89.023399 52.0 95.012703 106.0 99.000801 13.0 99.007599 178.0 103.002602 68.0 111.007301 16.0 112.984497 98.0 112.999802 14.0 113.0233 999.0 113.042198 14.0 114.026604 17.0 115.002602 46.0 117.018303 102.0 129.018097 66.0 139.002396 15.0 157.013199 28.0 175.023605 238.0 175.040802 12.0 287.237915 33.0 331.227295 271.0 332.230713 29.0 345.242615 102.0 346.248688 12.0 349.237915 25.0 362.278809 12.0 363.252991 246.0 364.259094 21.0 477.285706 15.0 478.329102 26.0 521.278015 13.0 538.309326 11.0 539.010071 11.0 539.284973 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328276 PEPMASS=375.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.2364 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:12610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328276 SCANS=6737 59.012199 418.0 65.235603 183.0 67.128403 186.0 71.012398 264.0 89.022598 892.0 97.266098 356.0 101.022903 236.0 109.781898 205.0 113.023598 315.0 116.0224 199.0 119.033699 344.0 137.285202 218.0 162.391205 225.0 179.053604 852.0 335.259399 434.0 341.104614 999.0 345.575897 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328277 PEPMASS=595.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 289.1775 Da; putative annotation: N/A; putative formula: C12H19N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328277 SCANS=6738 75.108803 70.0 92.625801 84.0 125.023697 89.0 128.034195 469.0 143.044998 773.0 146.045807 93.0 148.7341 118.0 148.744293 135.0 160.0065 262.0 173.542007 546.0 177.033096 81.0 177.054001 226.0 179.044693 194.0 206.865295 75.0 210.087494 225.0 254.076508 288.0 272.087585 425.0 288.064392 128.0 306.075012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328278 PEPMASS=945.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 496.1248 Da; putative annotation: N/A; putative formula: C25H28N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3314:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328278 SCANS=6739 82.507797 18.0 93.035599 21.0 95.876503 21.0 123.049698 21.0 125.024803 168.0 137.384399 32.0 145.987305 17.0 149.033905 13.0 149.996399 25.0 151.003693 61.0 152.011902 30.0 165.0224 29.0 174.996597 24.0 175.038895 16.0 178.997696 45.0 179.035599 19.0 181.016602 80.0 189.022095 21.0 199.0625 15.0 201.058395 47.0 215.063507 18.0 218.113998 34.0 219.136398 25.0 221.4048 26.0 233.079498 27.0 242.599396 14.0 243.069397 167.0 243.468796 19.0 245.588303 13.0 259.062012 702.0 260.068695 95.0 269.050415 27.0 273.094604 18.0 282.058289 28.0 283.070496 53.0 287.058502 999.0 288.062408 113.0 301.076996 46.0 313.045502 22.0 329.062012 20.0 335.016602 30.0 343.082306 23.0 361.091309 21.0 420.243195 32.0 421.117188 129.0 422.104614 20.0 449.107391 468.0 450.116699 23.0 453.287903 18.0 495.239594 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328279 PEPMASS=1043.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347732-02!methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 522.2312 Da; putative annotation: N/A; putative formula: C23H38O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328279 SCANS=6740 215.105698 17.0 216.078003 51.0 217.086395 306.0 259.096893 38.0 272.071686 11.0 289.071411 999.0 290.0755 33.0 315.087402 81.0 332.090515 315.0 333.093689 22.0 347.114014 702.0 348.117706 62.0 375.196106 55.0 433.204712 10.0 447.181213 118.0 448.184814 11.0 506.195312 12.0 521.218323 500.0 522.221802 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328280 PEPMASS=255.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01406 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone (delta mass: 80.0487 Da; putative annotation: N/A; putative formula: C3H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328280 SCANS=6741 131.049103 28.0 147.044006 17.0 158.949997 24.0 160.015594 32.0 175.039307 999.0 212.082397 17.0 216.922104 13.0 227.023697 15.0 240.065094 52.0 254.996902 149.0 255.021805 11.0 255.088898 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328281 PEPMASS=273.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9665 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328281 SCANS=6742 79.955803 34.0 80.963799 13.0 133.027802 19.0 134.036102 49.0 137.023407 20.0 137.059494 68.0 161.0233 55.0 164.047195 19.0 178.027496 15.0 178.0625 110.0 193.049896 999.0 193.064804 14.0 193.085999 888.0 273.008606 42.0 273.044098 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328282 PEPMASS=641.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 448.0233 Da; putative annotation: N/A; putative formula: C20H12N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328282 SCANS=6743 59.013401 19.0 71.013496 21.0 72.992996 43.0 85.029198 15.0 89.024399 33.0 101.0242 16.0 103.003502 43.0 113.024498 59.0 131.034897 53.0 133.014404 15.0 157.013596 10.0 163.024796 10.0 175.024399 27.0 193.035294 999.0 215.017303 70.0 289.017212 15.0 349.039215 60.0 391.05011 30.0 409.059906 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328283 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 308.1105 Da; putative annotation: N/A; putative formula: C10H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328283 SCANS=6744 59.013699 295.0 71.013802 298.0 72.993103 13.0 85.029503 43.0 87.008598 46.0 89.024399 999.0 101.024399 235.0 113.024399 270.0 119.034897 209.0 125.024399 34.0 131.034698 44.0 143.034897 183.0 145.062103 30.0 149.045502 44.0 161.045502 143.0 179.056 509.0 185.046295 18.0 203.056503 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328284 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 222.074 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_89.BLANK.5:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328284 SCANS=6745 57.975201 114.0 57.9841 82.0 58.979301 28.0 59.013 979.0 60.977699 56.0 61.987598 76.0 61.993 45.0 71.013901 435.0 73.0308 62.0 89.023201 999.0 95.016197 18.0 101.0196 18.0 111.082497 95.0 113.025497 179.0 113.033997 57.0 113.0438 38.0 117.022598 39.0 119.034203 455.0 119.049301 98.0 128.012207 81.0 131.026001 41.0 146.984802 22.0 149.042206 66.0 149.048294 110.0 161.047394 137.0 176.979904 72.0 179.058807 225.0 179.076202 24.0 186.990097 25.0 189.972198 413.0 221.109299 80.0 221.124405 161.0 237.086304 111.0 237.1026 83.0 251.028 190.0 261.096802 58.0 269.033691 89.0 275.030212 60.0 293.037689 123.0 313.080811 32.0 313.089111 297.0 313.099792 202.0 322.857391 65.0 341.110413 859.0 341.147705 111.0 401.308014 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328285 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328285 SCANS=6746 91.059097 119.0 103.055298 522.0 132.054092 136.0 134.022202 46.0 144.046204 440.0 145.064499 95.0 147.040207 95.0 147.0495 286.0 162.022903 150.0 162.060593 50.0 163.027298 79.0 164.070908 999.0 206.052795 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328286 PEPMASS=585.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 392.1474 Da; putative annotation: N/A; putative formula: C15H21N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328286 SCANS=6747 59.7244 16.0 60.215698 17.0 62.094898 17.0 64.377602 16.0 68.652298 17.0 69.859802 16.0 85.687103 16.0 121.028198 31.0 125.058502 16.0 133.028 51.0 134.035995 667.0 137.022995 45.0 143.983093 15.0 149.0233 65.0 149.059692 222.0 150.031097 122.0 156.268799 18.0 165.054703 108.0 178.026398 374.0 192.041794 19.0 193.049698 999.0 195.065002 22.0 216.111298 18.0 217.885696 20.0 217.892593 36.0 236.551697 16.0 271.43689 17.0 276.023712 18.0 300.98349 22.0 312.435089 18.0 334.434692 19.0 335.710114 18.0 388.666901 16.0 493.106903 17.0 518.421997 17.0 576.171082 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328287 PEPMASS=915.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 754.4537 Da; putative annotation: N/A; putative formula: C37H70O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328287 SCANS=6748 71.013 461.0 73.028603 226.0 78.613503 16.0 83.0131 77.0 85.028603 243.0 87.008003 31.0 88.759499 16.0 89.023598 196.0 89.697899 17.0 95.013 44.0 95.357697 16.0 97.0289 51.0 97.2034 16.0 99.008003 88.0 101.023598 653.0 102.348602 17.0 103.0392 124.0 108.507401 17.0 109.021004 14.0 109.028801 21.0 113.023598 339.0 115.039299 65.0 119.034302 51.0 125.023598 63.0 127.039299 41.0 131.034103 27.0 143.0345 132.0 143.070099 16.0 145.049896 50.0 159.029495 97.0 161.044998 447.0 163.060806 83.0 165.930603 18.0 192.666397 17.0 205.071701 38.0 211.438293 17.0 217.678497 31.0 252.923096 18.0 266.5513 18.0 289.093292 45.0 303.503601 33.0 306.464386 17.0 318.707886 18.0 352.723907 18.0 377.982086 18.0 393.791412 18.0 511.343597 39.0 577.375183 272.0 723.433777 361.0 869.492676 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328288 PEPMASS=999.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 838.4202 Da; putative annotation: N/A; putative formula: C45H58N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328288 SCANS=6749 71.012802 384.0 73.028397 128.0 83.455299 37.0 85.028397 143.0 87.007797 83.0 89.023399 505.0 90.5168 38.0 90.733498 39.0 95.012703 54.0 97.028397 80.0 99.007698 61.0 101.023399 581.0 102.329697 54.0 104.2118 43.0 113.0233 400.0 116.472198 39.0 119.033897 311.0 123.701698 44.0 123.839897 45.0 125.0233 123.0 131.033997 115.0 143.033798 130.0 145.293793 44.0 159.028702 68.0 161.044403 275.0 162.854904 41.0 175.075897 43.0 179.055496 180.0 197.614304 48.0 219.946106 51.0 221.066101 171.0 272.182587 40.0 307.900085 43.0 467.297485 103.0 569.574219 47.0 595.853516 49.0 611.345215 74.0 629.353577 403.0 670.927185 47.0 791.407227 328.0 934.406372 51.0 953.459229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328289 PEPMASS=693.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328289 SCANS=6750 51.719101 60.0 56.973701 65.0 82.950897 59.0 83.492897 57.0 83.561897 63.0 84.090797 55.0 85.028503 999.0 90.411903 56.0 103.768097 60.0 108.072197 61.0 112.573097 59.0 129.018494 138.0 144.154099 58.0 147.029205 197.0 153.092194 66.0 163.039398 97.0 177.560898 73.0 191.019104 795.0 209.029404 714.0 211.939301 62.0 272.161987 68.0 335.20459 67.0 347.27301 66.0 355.066803 263.0 375.952515 64.0 394.777588 62.0 410.219086 76.0 423.379211 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328290 PEPMASS=742.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 551.1927 Da; putative annotation: N/A; putative formula: C30H29N7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328290 SCANS=6751 51.851002 59.0 52.145 44.0 54.253899 41.0 56.3778 47.0 57.0336 60.0 58.836201 45.0 59.012798 75.0 72.992104 168.0 85.028397 727.0 92.864899 47.0 92.9272 44.0 94.499496 56.0 97.050301 44.0 106.835403 48.0 108.056503 43.0 109.600197 53.0 110.029198 44.0 115.002502 82.0 116.579597 42.0 129.018402 89.0 147.028503 101.0 158.709396 45.0 165.039597 65.0 185.214905 49.0 191.019104 653.0 203.082108 57.0 209.029602 999.0 216.207306 150.0 216.218399 88.0 221.093307 64.0 261.058807 51.0 265.0354 56.0 303.500092 102.0 340.317505 48.0 345.564789 50.0 456.101013 192.0 457.109894 61.0 548.435181 55.0 720.10437 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328291 PEPMASS=411.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 232.1036 Da; putative annotation: N/A; putative formula: C13H16N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328291 SCANS=6752 57.033401 38.0 59.0126 53.0 72.991898 48.0 73.028198 85.0 80.963997 40.0 83.049004 22.0 85.028297 26.0 87.007599 57.0 95.048897 23.0 97.028297 24.0 99.043999 24.0 109.064697 31.0 111.0439 24.0 113.0233 24.0 113.059601 23.0 135.044098 474.0 147.080399 26.0 163.075806 30.0 173.096405 24.0 175.111801 24.0 177.091293 28.0 179.034195 999.0 180.037598 36.0 181.039505 29.0 191.107193 26.0 203.1073 32.0 203.143707 28.0 217.093094 102.0 217.123093 40.0 229.123093 22.0 235.133408 23.0 247.134293 42.0 261.113495 23.0 261.149902 33.0 291.12381 39.0 291.161285 34.0 323.113708 33.0 323.149414 34.0 335.113586 22.0 335.150604 28.0 349.129608 25.0 367.102112 35.0 367.140808 51.0 367.177612 51.0 373.092987 351.0 375.097992 38.0 411.093597 67.0 411.129608 206.0 411.165894 163.0 411.202087 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328292 PEPMASS=739.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 572.276 Da; putative annotation: N/A; putative formula: C32H32N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328292 SCANS=6753 73.027702 101.0 77.329102 37.0 79.053802 70.0 79.153198 42.0 81.032997 63.0 85.027901 73.0 87.043503 344.0 91.946602 48.0 93.302597 38.0 96.107903 37.0 97.064201 196.0 99.043404 50.0 101.059196 216.0 105.032997 63.0 109.0644 62.0 111.080101 127.0 113.0597 105.0 123.043503 439.0 123.079903 51.0 125.095596 76.0 127.075104 60.0 135.043701 433.0 139.074799 57.0 141.090698 52.0 149.022598 231.0 167.033798 999.0 167.064102 44.0 169.085403 78.0 170.792892 45.0 179.033798 640.0 219.723495 42.0 266.103699 58.0 280.119293 162.0 307.095398 53.0 321.248596 43.0 471.791504 46.0 680.157898 55.0 739.462524 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328293 PEPMASS=634.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 314.2461 Da; putative annotation: N/A; putative formula: C18H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328293 SCANS=6754 126.091003 15.0 130.085999 45.0 161.096207 18.0 163.111603 749.0 191.106903 21.0 276.196594 75.0 313.238403 26.0 320.186707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328294 PEPMASS=632.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 312.2293 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328294 SCANS=6755 126.090797 14.0 130.0858 52.0 161.095993 17.0 163.111496 739.0 191.106903 17.0 276.196808 78.0 311.197693 15.0 320.186615 999.0 321.189301 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328295 PEPMASS=248.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 27.8884 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:3948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328295 SCANS=6756 54.1861 88.0 68.339996 86.0 71.441101 91.0 85.2089 88.0 85.2118 100.0 106.528198 102.0 110.313202 103.0 114.6147 101.0 121.257004 99.0 130.652298 106.0 144.045395 244.0 145.048492 197.0 157.016296 111.0 192.082001 204.0 192.928604 363.0 193.085297 999.0 210.578293 181.0 221.0802 902.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328296 PEPMASS=367.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0614 Da; putative annotation: N/A; putative formula: C10H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060110:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328296 SCANS=6757 101.060799 44.0 129.055603 19.0 131.492004 12.0 131.495697 15.0 134.037094 12.0 145.050507 30.0 149.060898 13.0 178.026703 19.0 193.041595 18.0 193.050507 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328297 PEPMASS=546.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 182.0583 Da; putative annotation: N/A; putative formula: C2H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328297 SCANS=6758 65.290497 17.0 72.655998 16.0 77.639297 20.0 85.231003 16.0 93.033997 221.0 96.859802 18.0 103.682999 20.0 114.037201 57.0 116.538803 17.0 119.048798 17.0 120.0448 30.0 129.011993 214.0 132.020294 26.0 133.028793 124.0 135.044296 17.0 141.124893 16.0 145.060699 21.0 148.039001 22.0 149.021805 67.0 152.081894 40.0 158.027298 28.0 169.689499 16.0 172.039307 29.0 172.055298 17.0 173.472794 49.0 180.077194 27.0 181.049805 91.0 192.076797 245.0 200.0578 50.0 205.060593 38.0 206.017593 24.0 206.027298 371.0 220.328796 19.0 223.053696 598.0 231.063904 28.0 243.112503 162.0 244.988907 19.0 249.032806 263.0 269.650513 18.0 286.1185 902.0 303.080109 18.0 309.368408 18.0 320.10611 125.0 330.107697 174.0 350.025513 21.0 364.095612 999.0 385.3815 19.0 387.022095 18.0 468.1138 23.0 488.394592 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328298 PEPMASS=324.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.4752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:14587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328298 SCANS=6759 59.0135 36.0 71.014503 18.0 75.008301 27.0 85.029297 103.0 87.0084 18.0 95.014 25.0 99.009003 55.0 103.002197 41.0 113.024002 367.0 114.028 43.0 115.003502 18.0 117.018898 52.0 119.086403 90.0 120.088699 11.0 129.0186 48.0 157.015198 56.0 162.023102 42.0 162.560394 27.0 163.025803 18.0 163.076004 999.0 164.030396 13.0 164.079498 196.0 165.0858 57.0 173.099396 15.0 175.023895 396.0 176.027893 65.0 177.030502 15.0 179.099503 11.0 191.032303 12.0 193.035202 20.0 203.083801 11.0 216.006195 45.0 217.009094 11.0 231.029297 75.0 237.185196 18.0 255.067505 22.0 283.165985 11.0 288.089203 67.0 289.087189 19.0 305.162811 15.0 307.019104 12.0 309.130707 13.0 310.11441 12.0 310.985809 50.0 311.188293 11.0 313.205811 27.0 317.1492 12.0 319.167999 20.0 320.156586 11.0 323.187286 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328299 PEPMASS=677.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiculisporic acid (delta mass: 350.1697 Da; putative annotation: N/A; putative formula: C15H30N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328299 SCANS=6760 59.012299 12.0 101.023102 19.0 124.015198 82.0 145.013107 58.0 211.205704 19.0 221.190994 55.0 239.201294 999.0 255.196503 193.0 265.180695 939.0 283.191315 315.0 305.173615 72.0 327.181213 756.0 677.353271 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328300 PEPMASS=437.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:3946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328300 SCANS=6761 163.039093 13.0 164.046906 10.0 175.039093 45.0 176.046906 12.0 230.094406 86.0 231.102097 30.0 369.207001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328301 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 266.1156 Da; putative annotation: N/A; putative formula: C14H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328301 SCANS=6762 55.017502 17.0 57.033298 119.0 59.009499 15.0 59.012501 355.0 69.033096 32.0 71.012497 224.0 71.048698 18.0 72.991699 232.0 73.028099 79.0 75.007301 60.0 81.069504 18.0 83.012398 21.0 85.022697 14.0 85.028 471.0 85.035698 10.0 87.007301 42.0 89.022903 112.0 95.012398 104.0 99.0075 114.0 101.023003 84.0 103.002296 138.0 113.023102 562.0 115.002197 25.0 117.017799 41.0 123.080101 11.0 125.095901 21.0 129.018097 33.0 131.0336 50.0 133.013 19.0 133.100693 12.0 137.095901 77.0 151.111603 93.0 157.013 32.0 175.023697 73.0 177.127304 13.0 193.034698 213.0 193.052002 10.0 195.138306 76.0 221.118195 19.0 239.128693 999.0 283.0625 21.0 283.119598 424.0 283.151886 15.0 459.151001 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328302 PEPMASS=624.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 297.1055 Da; putative annotation: N/A; putative formula: C8H7N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:10825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328302 SCANS=6763 53.5597 22.0 54.798698 28.0 58.2258 23.0 59.013 81.0 61.987598 582.0 66.6427 24.0 66.791496 22.0 67.664497 23.0 68.616402 26.0 68.752296 24.0 70.007004 24.0 71.013199 55.0 83.049599 306.0 89.023903 55.0 94.879799 31.0 101.0606 89.0 109.029404 100.0 115.076103 36.0 121.029297 363.0 134.8685 31.0 138.212097 27.0 147.045303 165.0 165.055603 32.0 169.013901 93.0 179.071304 120.0 203.071304 33.0 205.086807 999.0 206.090103 130.0 240.693802 30.0 286.832611 27.0 293.874786 26.0 296.355286 27.0 325.108704 43.0 327.123688 937.0 328.126801 187.0 358.424194 27.0 372.544403 27.0 374.393005 33.0 376.058014 34.0 389.572205 34.0 407.95639 30.0 410.237091 30.0 523.448181 36.0 561.233582 110.0 605.406128 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328303 PEPMASS=891.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7'-Formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate (delta mass: 446.2282 Da; putative annotation: N/A; putative formula: C22H42N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328303 SCANS=6764 151.037994 12.0 179.034698 16.0 180.041702 13.0 357.208099 22.0 375.218414 17.0 385.202606 146.0 403.213287 12.0 445.223694 999.0 446.226013 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328304 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S096:scan:4575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328304 SCANS=6765 161.044205 127.0 167.021301 151.0 179.056396 142.0 221.067993 187.0 222.999298 183.0 227.114197 105.0 277.077698 100.0 282.007507 117.0 290.084412 102.0 319.103088 283.0 341.086304 547.0 357.049713 126.0 357.065491 139.0 379.060913 116.0 383.121307 188.0 395.032013 99.0 417.044189 123.0 425.129089 178.0 503.166595 238.0 533.177002 199.0 534.147888 108.0 545.179016 240.0 604.148926 162.0 608.253479 132.0 609.104004 132.0 613.118713 132.0 613.172729 99.0 624.138306 100.0 629.13739 117.0 632.128723 101.0 634.192017 151.0 635.151184 134.0 651.215271 153.0 653.132996 102.0 655.237915 119.0 659.167603 188.0 662.148987 120.0 665.216309 999.0 666.224304 376.0 669.223083 154.0 673.198425 121.0 674.231628 173.0 675.111877 103.0 681.159302 139.0 684.224915 104.0 685.093323 122.0 685.183899 191.0 688.162292 140.0 695.186707 211.0 697.274292 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328305 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A8:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328305 SCANS=6766 53.766602 68.0 54.205299 73.0 59.013199 574.0 63.838299 82.0 66.213799 71.0 68.519699 91.0 71.013298 783.0 85.028999 187.0 87.768799 101.0 89.0242 231.0 95.540199 83.0 97.029297 103.0 101.024101 127.0 107.600304 94.0 113.0242 145.0 115.040001 356.0 138.380096 90.0 151.407104 86.0 195.012299 95.0 211.076096 444.0 213.092606 235.0 218.162201 91.0 241.087097 328.0 266.386688 101.0 271.098602 371.0 286.802887 104.0 324.091797 110.0 327.125092 355.0 397.155487 96.0 507.187714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328306 PEPMASS=386.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.7328 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC3-Top5_neg:scan:5767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328306 SCANS=6767 54.597801 87.0 59.012402 153.0 71.012398 209.0 72.078697 121.0 72.851501 113.0 89.022903 559.0 101.022797 205.0 113.023399 139.0 119.0336 148.0 167.819504 131.0 174.955704 196.0 179.056702 297.0 188.948593 282.0 217.124405 133.0 224.859894 161.0 252.855392 172.0 268.85141 999.0 296.846008 277.0 312.8414 569.0 341.110199 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328307 PEPMASS=569.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (delta mass: 285.0996 Da; putative annotation: N/A; putative formula: C10H16N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_RA10_01_8260:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328307 SCANS=6768 107.045799 13.0 107.434303 20.0 148.038696 94.0 150.031204 17.0 152.731003 14.0 154.600204 15.0 156.123505 12.0 157.794998 13.0 194.059494 15.0 197.084396 15.0 210.059204 31.0 222.055298 11.0 222.110397 21.0 224.0746 26.0 226.104401 58.0 228.104202 12.0 237.076004 20.0 240.099503 33.0 256.095093 19.0 284.093506 999.0 568.190918 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328308 PEPMASS=734.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Card-20(22)-enolide, 3-[(6-deoxy-4-O-.beta.-D-glucopyranosyl-.alpha.-L-mannopyranosyl)oxy]-14,16-dihydroxy-19-oxo-, (3.beta.,5.beta.,16.beta.)- (delta mass: 23.0024 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328308 SCANS=6769 99.480499 24.0 101.031502 59.0 112.367599 15.0 112.990997 22.0 119.033997 18.0 143.046295 29.0 169.9478 14.0 193.049606 42.0 320.814789 23.0 329.689392 13.0 339.874512 11.0 340.057007 24.0 344.653809 17.0 346.317413 22.0 358.638611 16.0 359.174194 19.0 487.257812 23.0 505.239014 18.0 505.285095 16.0 513.254517 39.0 532.276672 32.0 572.278198 19.0 647.286072 19.0 649.367615 28.0 667.29248 108.0 675.306702 260.0 676.310791 36.0 693.314514 392.0 694.333313 46.0 709.766479 14.0 709.999329 19.0 710.241516 11.0 711.322021 999.0 711.468018 23.0 711.914612 13.0 712.321777 228.0 712.562988 12.0 712.719177 10.0 714.883484 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328309 PEPMASS=699.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 372.1783 Da; putative annotation: N/A; putative formula: C18H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:11173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328309 SCANS=6770 57.994301 21.0 59.013 52.0 63.553501 22.0 68.269997 22.0 71.756897 18.0 72.773399 22.0 73.028603 24.0 74.759399 20.0 80.044899 20.0 80.182198 23.0 80.484299 23.0 83.013199 52.0 83.049698 278.0 91.913902 43.0 95.299004 20.0 96.3508 23.0 109.029404 85.0 112.985802 22.0 121.029297 299.0 140.905899 21.0 147.045105 65.0 179.071106 53.0 203.071594 26.0 205.0867 726.0 205.096207 40.0 206.089996 60.0 209.1185 64.0 218.549896 31.0 230.247604 22.0 232.910995 25.0 279.156494 21.0 300.998413 32.0 327.123596 999.0 328.127014 261.0 367.376007 25.0 621.817017 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328310 PEPMASS=701.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 374.1938 Da; putative annotation: N/A; putative formula: C18H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328310 SCANS=6771 50.8862 24.0 55.7197 31.0 68.456299 28.0 77.695602 29.0 78.399902 30.0 83.049599 204.0 87.574203 31.0 109.029198 65.0 112.985397 56.0 121.029404 292.0 125.024399 37.0 128.322205 39.0 143.833496 33.0 147.044998 100.0 151.721207 36.0 169.013901 38.0 179.071198 119.0 205.086594 782.0 206.090393 66.0 225.149002 33.0 327.12381 999.0 328.127197 280.0 368.801208 38.0 434.281311 34.0 510.694885 45.0 639.715515 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328311 PEPMASS=560.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 385.1903 Da; putative annotation: N/A; putative formula: C23H23N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328311 SCANS=6772 71.014099 60.0 75.009003 47.0 85.0299 422.0 87.009201 56.0 89.024902 27.0 95.014297 222.0 99.0093 158.0 103.004204 51.0 111.0093 12.0 113.024902 992.0 115.004303 42.0 117.019897 55.0 129.020096 59.0 157.015305 30.0 173.472702 18.0 175.025803 236.0 280.063385 34.0 294.078888 65.0 309.103088 37.0 309.138794 15.0 310.110992 15.0 337.134399 84.0 338.141998 716.0 355.144806 106.0 356.152802 126.0 366.173401 372.0 384.184204 366.0 560.217285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328312 PEPMASS=734.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 555.4497 Da; putative annotation: N/A; putative formula: C32H61NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H4:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328312 SCANS=6773 59.013401 999.0 65.070099 257.0 66.190804 270.0 68.047997 278.0 71.013603 776.0 82.125099 247.0 89.024597 300.0 99.392197 355.0 101.024597 491.0 101.061203 405.0 109.066299 372.0 113.024902 301.0 115.040703 965.0 118.905602 287.0 123.969803 305.0 133.303406 251.0 145.051407 882.0 337.349487 345.0 513.723816 392.0 554.44458 337.0 734.504578 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328313 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 356.1256 Da; putative annotation: N/A; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328313 SCANS=6774 58.005299 79.0 59.013199 529.0 71.013397 751.0 72.992699 130.0 83.013496 31.0 85.029198 159.0 87.008499 91.0 89.0242 999.0 95.013603 53.0 101.024498 288.0 108.021896 289.0 109.029297 256.0 113.0243 215.0 119.034897 363.0 121.029602 86.0 123.045502 178.0 136.016403 41.0 143.035004 88.0 143.050293 42.0 145.0298 180.0 145.065994 43.0 149.0466 32.0 151.040207 63.0 159.0448 252.0 160.016907 82.0 160.052902 777.0 161.045502 109.0 172.053101 57.0 173.060699 201.0 174.031998 45.0 175.039993 54.0 175.076706 165.0 179.056198 264.0 187.040207 71.0 188.048096 36.0 204.042496 483.0 215.0345 49.0 217.0504 50.0 219.066193 654.0 231.066498 35.0 281.082214 136.0 295.061798 40.0 295.096588 46.0 296.105011 91.0 311.128998 748.0 325.108795 56.0 355.1185 424.0 435.829407 31.0 535.182129 271.0 535.325806 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328314 PEPMASS=725.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 60.0241 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328314 SCANS=6775 143.040695 20.0 161.045395 156.0 179.060699 37.0 181.061996 15.0 221.067902 12.0 323.10199 55.0 341.108795 67.0 383.115814 55.0 425.128998 69.0 503.158813 138.0 545.172729 306.0 587.193176 14.0 665.216614 999.0 707.247986 30.0 707.279785 44.0 725.075073 60.0 725.161987 60.0 725.22998 30.0 725.257019 45.0 725.27417 188.0 725.307922 225.0 725.338074 30.0 725.369812 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328315 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 684.1888 Da; putative annotation: N/A; putative formula: C30H37N8O3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098375_n:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328315 SCANS=6776 53.1548 41.0 54.591099 42.0 56.989201 49.0 57.974098 60.0 58.017399 43.0 59.012402 296.0 61.9869 631.0 67.356697 47.0 71.012199 235.0 75.007103 109.0 85.027901 60.0 87.007202 168.0 89.023003 671.0 92.926498 999.0 94.9235 735.0 96.920403 78.0 101.023003 507.0 102.169403 59.0 105.017403 89.0 106.715599 62.0 113.023003 322.0 119.033203 184.0 119.945602 558.0 121.942802 242.0 125.023697 82.0 126.903801 67.0 131.033707 75.0 143.033905 230.0 146.964401 84.0 161.044693 117.0 167.020203 216.0 167.033707 59.0 172.042892 65.0 179.054596 524.0 184.792404 51.0 199.5634 61.0 200.177597 55.0 221.066605 254.0 341.108185 124.0 351.593109 63.0 365.1073 67.0 383.119507 469.0 545.170776 218.0 547.008606 69.0 568.698975 72.0 605.678406 91.0 631.447327 54.0 674.662476 65.0 704.654724 65.0 718.479675 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328316 PEPMASS=299.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 154.0181 Da; putative annotation: N/A; putative formula: C7H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328316 SCANS=6777 68.994904 71.0 68.995201 125.0 68.995499 166.0 68.995796 133.0 68.996002 78.0 74.024399 96.0 74.024696 100.0 84.044998 142.0 84.045403 220.0 84.0457 220.0 84.046097 141.0 96.959999 79.0 96.960503 76.0 101.0718 112.0 101.072197 140.0 101.072701 104.0 107.024803 87.0 107.025299 93.0 109.040703 98.0 109.041199 90.0 125.034698 92.0 125.0354 150.0 125.036003 165.0 125.036697 112.0 127.049599 248.0 127.050301 568.0 127.051003 915.0 127.051697 999.0 127.052399 679.0 127.053001 352.0 127.053703 102.0 128.033905 143.0 128.034607 276.0 128.035294 409.0 128.035995 376.0 128.036697 233.0 128.037399 101.0 145.059402 99.0 145.060196 334.0 145.061005 637.0 145.061798 929.0 145.062698 842.0 145.063507 521.0 145.064301 225.0 183.009506 99.0 183.010696 203.0 183.011902 314.0 183.013 313.0 183.014206 201.0 183.015396 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328317 PEPMASS=504.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B4:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328317 SCANS=6778 58.029598 77.0 71.014099 23.0 71.686897 22.0 74.024803 197.0 78.959198 98.0 79.403397 18.0 79.957298 38.0 80.965103 71.0 86.025002 71.0 86.991203 27.0 87.056 22.0 90.001801 18.0 99.056396 173.0 102.055901 22.0 109.040901 22.0 124.007301 141.0 128.035294 442.0 135.056503 29.0 143.046204 551.0 145.0616 33.0 146.046005 66.0 153.067093 76.0 160.007004 152.0 166.098694 18.0 177.033707 71.0 179.045395 128.0 190.582199 18.0 210.088806 172.0 242.078201 25.0 254.078201 198.0 272.088287 321.0 288.066193 73.0 306.076691 999.0 313.466888 17.0 314.560394 18.0 368.995514 18.0 504.203003 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328318 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C12:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328318 SCANS=6779 58.029598 115.0 58.9958 23.0 71.229301 18.0 72.131302 15.0 74.024696 225.0 78.716003 15.0 78.959198 16.0 79.957298 35.0 80.965103 17.0 86.024597 76.0 87.056297 62.0 97.040604 17.0 99.056198 161.0 101.071602 19.0 102.056099 20.0 124.007103 111.0 125.035202 16.0 127.051003 18.0 128.035294 558.0 135.056396 21.0 137.071304 15.0 141.066895 35.0 143.046097 768.0 145.061798 23.0 146.046005 66.0 153.066696 35.0 154.062103 22.0 160.007202 168.0 166.097504 17.0 167.046402 60.0 167.082596 17.0 177.033905 24.0 179.046005 193.0 185.056503 22.0 197.056 16.0 210.087906 144.0 242.079498 20.0 254.078506 209.0 272.088501 249.0 288.065704 93.0 306.076508 999.0 389.657715 16.0 478.186096 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328319 PEPMASS=579.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 1.9936 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328319 SCANS=6780 125.023399 375.0 156.2836 53.0 156.982498 41.0 160.247192 35.0 161.024704 181.0 169.998001 31.0 173.683304 32.0 179.511597 39.0 191.380005 56.0 203.600204 32.0 215.742493 38.0 226.524902 32.0 229.056702 31.0 240.647202 44.0 245.051697 72.0 250.494904 32.0 251.368896 41.0 255.555695 50.0 256.681 37.0 273.032104 48.0 276.290192 46.0 281.051208 34.0 287.057007 110.0 288.061401 65.0 288.562897 34.0 289.076385 999.0 290.076904 203.0 291.0755 72.0 299.051086 75.0 302.713013 31.0 319.174988 31.0 339.084412 63.0 371.522186 32.0 381.104187 60.0 382.627899 39.0 399.986206 34.0 407.077209 586.0 408.082886 207.0 409.084686 80.0 422.227509 36.0 424.88559 41.0 425.085999 665.0 426.083496 137.0 451.104614 279.0 452.112091 61.0 532.163574 36.0 572.61499 31.0 577.131409 236.0 578.135498 137.0 579.138916 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328320 PEPMASS=483.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 157.0607 Da; putative annotation: N/A; putative formula: C4H7N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D20_NEG:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328320 SCANS=6781 67.242699 43.0 69.4655 36.0 75.008202 37.0 85.0289 321.0 89.501801 40.0 94.270203 36.0 95.013 158.0 99.007797 111.0 103.002899 62.0 108.732399 44.0 113.023697 738.0 137.191406 40.0 146.414398 39.0 150.055496 364.0 150.674301 37.0 151.437607 36.0 173.473099 78.0 175.024002 198.0 229.119995 45.0 326.086609 999.0 364.213287 42.0 425.741089 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328321 PEPMASS=1046.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 834.1988 Da; putative annotation: N/A; putative formula: C38H38N6O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328321 SCANS=6782 79.956398 23.0 80.9646 28.0 92.080803 16.0 212.002197 999.0 213.005493 59.0 291.959106 40.0 425.012207 206.0 426.015198 24.0 446.992889 11.0 629.103577 84.0 630.099121 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328322 PEPMASS=366.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanine - 40.0 eV (delta mass: 216.004 Da; putative annotation: N/A; putative formula: C4H9O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_200_400:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328322 SCANS=6783 51.486099 46.0 53.796398 39.0 59.4361 34.0 61.129101 48.0 65.998497 352.0 66.009697 888.0 68.995796 968.0 69.200996 41.0 82.040901 110.0 90.010002 51.0 105.631699 47.0 107.036598 76.0 108.020103 255.0 112.985603 185.0 123.779099 41.0 126.030899 719.0 133.015701 999.0 133.025696 65.0 141.2052 55.0 150.042007 950.0 209.636597 52.0 227.003799 45.0 269.996887 52.0 282.084808 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328323 PEPMASS=363.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 214.0027 Da; putative annotation: N/A; putative formula: C11H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:6889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328323 SCANS=6784 57.975101 95.0 63.023499 82.0 65.0028 187.0 80.575302 20.0 83.013802 93.0 91.018799 28.0 91.713303 23.0 95.050499 24.0 99.925903 49.0 107.013901 248.0 109.029099 35.0 117.045998 157.0 124.016502 29.0 130.993393 26.0 133.029404 44.0 136.0168 90.0 148.009293 260.0 149.018005 999.0 151.003998 328.0 152.011398 64.0 158.035995 445.0 169.014206 49.0 171.000107 77.0 171.045593 38.0 174.013107 74.0 174.030304 21.0 178.999207 37.0 199.040497 146.0 201.020294 37.0 227.0354 33.0 243.030594 125.0 271.025513 209.0 300.029114 57.0 300.862793 24.0 357.406494 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328324 PEPMASS=503.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 354.2053 Da; putative annotation: N/A; putative formula: C20H34OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:3820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328324 SCANS=6785 52.916 61.0 55.017502 66.0 57.033199 69.0 59.012501 782.0 60.592602 57.0 69.9058 263.0 71.012604 550.0 73.028 109.0 85.028198 135.0 89.023201 374.0 90.374802 62.0 96.777802 123.0 99.007599 94.0 100.930298 60.0 101.023201 288.0 113.022903 156.0 115.002197 76.0 119.033302 92.0 122.578598 50.0 124.729599 64.0 131.034103 65.0 149.044495 194.0 161.044907 64.0 179.055099 107.0 183.024002 68.0 269.443512 63.0 371.208191 205.0 446.085205 63.0 502.678192 64.0 503.25061 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328325 PEPMASS=413.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 220.1089 Da; putative annotation: N/A; putative formula: C7H17N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328325 SCANS=6786 54.033199 67.0 56.910301 71.0 57.0331 123.0 59.010101 54.0 59.012501 552.0 60.309399 69.0 67.3284 64.0 71.012497 388.0 72.991501 282.0 73.028 513.0 75.007301 398.0 85.028 999.0 86.128899 80.0 87.006897 103.0 89.023102 179.0 95.012398 165.0 99.007401 160.0 101.023201 90.0 103.002197 181.0 113.016098 111.0 113.023102 969.0 115.002098 116.0 117.017601 101.0 131.033798 109.0 147.276001 85.0 175.0242 134.0 193.034698 321.0 337.917999 83.0 345.153809 426.0 364.31601 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328326 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 240.172 Da; putative annotation: N/A; putative formula: C14H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328326 SCANS=6787 53.415298 97.0 55.692402 109.0 57.033298 181.0 59.012501 361.0 59.7827 117.0 71.012497 298.0 72.991798 280.0 75.007301 164.0 83.023598 120.0 83.047501 124.0 85.028 913.0 85.073502 116.0 89.0233 145.0 95.012802 202.0 99.007301 119.0 106.686401 119.0 107.328102 126.0 110.0345 375.0 113.022797 688.0 153.041107 546.0 195.173904 153.0 224.253296 117.0 239.163895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328327 PEPMASS=807.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100959 Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside|Kaem-3-Glc-2''-Rha-7-Rha|Kaempferol-3-Glucoside-2-Rhamnoside,-7-Rhamnoside? (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328327 SCANS=6788 59.729599 41.0 67.071999 46.0 69.2836 47.0 86.794197 41.0 95.068199 49.0 153.661407 48.0 160.754593 52.0 161.024094 56.0 255.0298 138.0 283.024811 699.0 284.031891 999.0 285.0401 707.0 286.043396 76.0 327.051392 72.0 430.088104 165.0 431.095093 58.0 593.151184 765.0 594.15509 167.0 650.35791 59.0 739.211975 424.0 740.214478 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328328 PEPMASS=331.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 118.0673 Da; putative annotation: N/A; putative formula: C3H10N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:13638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328328 SCANS=6789 59.017101 42.0 60.976398 64.0 99.079399 22.0 120.055397 36.0 135.080597 227.0 139.111206 26.0 157.082001 55.0 160.048798 28.0 162.102798 62.0 171.097504 71.0 187.094894 134.0 201.128693 46.0 203.146103 78.0 225.172195 33.0 243.172394 373.0 244.171799 85.0 270.189392 54.0 287.199707 999.0 288.201813 167.0 295.247589 131.0 296.253815 75.0 313.263 173.0 313.299408 19.0 314.25589 58.0 331.189606 396.0 331.244202 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328329 PEPMASS=357.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 61.9964 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:6010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328329 SCANS=6790 94.031998 89.0 110.027199 102.0 112.037903 103.0 114.061699 92.0 117.032303 47.0 119.049797 106.0 123.037697 84.0 130.085007 209.0 131.046295 50.0 134.037903 163.0 143.047699 52.0 147.048203 52.0 152.110794 53.0 159.043198 252.0 161.059998 69.0 163.039795 55.0 186.060104 59.0 187.037399 59.0 205.127899 62.0 208.087006 70.0 209.049805 63.0 218.0979 64.0 225.093903 65.0 227.030197 49.0 233.127106 404.0 237.0504 50.0 251.069702 894.0 252.078003 146.0 253.087799 69.0 254.100296 52.0 263.065796 70.0 267.089386 88.0 269.073212 53.0 279.06839 235.0 280.072693 253.0 295.085205 93.0 295.105713 56.0 295.127808 999.0 313.15271 57.0 319.128906 77.0 321.182312 136.0 324.05719 224.0 339.079712 299.0 339.091187 149.0 357.057312 102.0 357.087891 61.0 357.095703 153.0 357.105591 102.0 357.11969 61.0 357.186096 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328330 PEPMASS=797.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 410.1537 Da; putative annotation: N/A; putative formula: C20H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328330 SCANS=6791 59.012501 826.0 71.012398 147.0 72.991798 14.0 85.028099 27.0 89.023003 297.0 91.800499 15.0 95.012604 13.0 101.023003 171.0 113.023003 127.0 116.070396 13.0 119.0336 152.0 131.033905 12.0 143.034195 11.0 163.036499 150.0 163.111603 119.0 187.073303 13.0 207.101807 356.0 208.106903 13.0 225.113403 13.0 229.084 124.0 247.095001 197.0 289.105408 79.0 291.084808 27.0 301.104889 10.0 321.083008 20.0 387.165802 999.0 388.169586 60.0 409.147491 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328331 PEPMASS=303.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 154.0239 Da; putative annotation: N/A; putative formula: C3H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:4128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328331 SCANS=6792 59.013302 35.0 59.874699 19.0 71.013397 274.0 73.029099 93.0 83.108101 20.0 85.029198 91.0 87.0084 116.0 87.831497 22.0 89.024101 28.0 99.0084 37.0 101.0243 212.0 103.655403 23.0 108.719299 23.0 111.340599 25.0 113.024696 158.0 129.019608 24.0 131.035004 410.0 141.016998 37.0 143.034607 35.0 151.001999 30.0 153.016495 35.0 156.455093 24.0 159.030106 60.0 161.0457 456.0 183.880493 24.0 213.037292 122.0 220.915497 29.0 221.005096 30.0 221.066696 999.0 243.048798 230.0 249.395294 25.0 260.768402 23.0 303.070312 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328332 PEPMASS=417.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 59.9576 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328332 SCANS=6793 96.816101 11.0 118.725601 10.0 179.108704 16.0 188.371994 11.0 191.108704 56.0 286.887512 11.0 313.218292 183.0 315.226196 12.0 339.197693 92.0 357.208405 999.0 359.2146 98.0 417.215088 128.0 417.350403 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328333 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run153:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328333 SCANS=6794 54.202202 31.0 59.0131 161.0 60.4067 36.0 65.275002 42.0 71.013298 474.0 71.4207 34.0 73.0289 149.0 75.0084 39.0 77.220596 35.0 81.1334 33.0 83.013496 43.0 85.029198 167.0 88.020699 39.0 89.024101 430.0 92.431801 34.0 94.305702 39.0 96.959999 93.0 97.029099 43.0 98.820198 40.0 99.008499 90.0 101.024399 370.0 103.0401 107.0 111.008598 47.0 112.576302 33.0 113.0242 128.0 115.039803 100.0 119.035103 119.0 127.0037 313.0 129.019196 103.0 131.034897 421.0 133.050507 163.0 157.013397 46.0 159.029694 404.0 161.046005 217.0 175.837006 38.0 220.147095 200.0 221.154495 416.0 236.105301 585.0 245.065903 179.0 249.087097 41.0 275.078094 47.0 275.105286 53.0 291.817413 36.0 293.056793 63.0 293.087494 999.0 293.122803 193.0 293.176788 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328334 PEPMASS=437.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 258.1058 Da; putative annotation: N/A; putative formula: C12H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328334 SCANS=6795 59.012402 144.0 61.987 17.0 71.012398 153.0 87.007401 12.0 89.023003 508.0 101.023003 156.0 113.023102 117.0 119.033798 282.0 126.059502 132.0 131.033798 11.0 143.033707 51.0 149.044403 14.0 161.0448 130.0 179.055298 999.0 180.059296 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328335 PEPMASS=601.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 422.0985 Da; putative annotation: N/A; putative formula: C20H18N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328335 SCANS=6796 55.542702 40.0 59.012501 543.0 68.996902 228.0 69.033096 116.0 71.012604 411.0 71.108398 53.0 71.1119 80.0 74.141602 35.0 77.368698 36.0 82.136597 40.0 85.028099 52.0 89.023102 445.0 93.033096 50.0 95.048798 48.0 101.023003 403.0 111.007103 79.0 113.022903 199.0 119.033203 185.0 121.027901 78.0 137.022705 58.0 143.033295 95.0 150.030899 39.0 161.044601 96.0 165.054199 42.0 167.033401 57.0 169.011902 47.0 169.187698 54.0 179.055298 396.0 195.0289 113.0 223.060593 441.0 237.076797 58.0 261.075989 62.0 265.072205 248.0 283.081512 102.0 307.082703 73.0 359.450012 43.0 371.100891 43.0 403.12439 999.0 427.123993 166.0 445.134796 273.0 460.050415 41.0 467.082794 42.0 601.143311 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328336 PEPMASS=653.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 460.3549 Da; putative annotation: N/A; putative formula: C29H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328336 SCANS=6797 52.077702 15.0 59.013802 184.0 71.013802 99.0 72.5989 30.0 72.993103 155.0 73.029503 79.0 76.302399 16.0 76.863503 16.0 78.959099 28.0 85.029297 71.0 89.024399 115.0 95.014 30.0 96.960197 46.0 101.024399 97.0 103.003403 100.0 113.0243 231.0 125.097603 25.0 131.034805 86.0 133.014008 45.0 152.995804 52.0 157.014206 29.0 163.025208 16.0 175.023895 26.0 187.097397 45.0 193.0354 574.0 193.053497 14.0 193.844604 15.0 207.121704 15.0 253.2164 19.0 255.232697 25.0 297.151215 15.0 332.673096 34.0 361.310211 26.0 415.355011 19.0 429.334808 15.0 473.323914 58.0 477.354614 20.0 557.744202 16.0 616.947327 18.0 653.391113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328337 PEPMASS=597.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 254.0965 Da; putative annotation: N/A; putative formula: C15H15N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328337 SCANS=6798 59.012402 516.0 71.012299 279.0 72.072197 70.0 77.484703 55.0 87.007401 999.0 89.022903 436.0 90.142601 60.0 101.023003 266.0 104.651299 59.0 113.023201 160.0 119.033501 80.0 167.070297 114.0 179.055603 63.0 181.049301 98.0 190.088898 78.0 211.0625 95.0 211.097504 272.0 215.317307 75.0 256.073303 93.0 264.250214 66.0 271.098206 203.0 342.11319 113.0 357.135315 252.0 369.134613 103.0 372.552002 63.0 381.136597 122.0 387.147888 140.0 398.648712 72.0 399.141907 112.0 440.456207 93.0 547.552124 88.0 566.426392 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328338 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 186.0526 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328338 SCANS=6799 83.050201 74.0 93.034599 12.0 101.024399 21.0 109.029602 41.0 111.045197 169.0 113.024498 30.0 121.029602 28.0 123.045197 368.0 127.040199 11.0 137.024506 105.0 139.0401 12.0 155.035004 239.0 157.050598 199.0 161.045593 111.0 202.078796 43.0 267.087494 15.0 273.098114 17.0 285.040497 26.0 285.097992 104.0 301.092804 16.0 317.087799 61.0 401.217499 12.0 423.129486 999.0 425.137909 13.0 457.13501 19.0 471.259094 11.0 563.174683 277.0 563.30658 13.0 609.124329 43.0 609.181824 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328339 PEPMASS=527.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 104.0259 Da; putative annotation: 3-HYDROXYBENZALDEHYDE; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328339 SCANS=6800 59.013199 391.0 71.013199 13.0 81.034203 78.0 83.049896 430.0 93.0345 53.0 103.0401 999.0 109.029503 130.0 111.045303 36.0 121.029503 863.0 123.045197 213.0 123.053703 12.0 137.024399 180.0 155.035095 215.0 155.047897 10.0 405.119202 143.0 527.155029 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328340 PEPMASS=279.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 84.8349 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2H:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328340 SCANS=6801 75.008102 198.0 87.008202 63.0 91.834602 46.0 99.008102 129.0 109.142799 40.0 118.920303 197.0 129.018799 261.0 134.293396 45.0 148.761505 64.0 148.768097 78.0 148.774902 83.0 148.782104 131.0 148.789597 103.0 148.796295 94.0 148.803406 83.0 148.810104 63.0 148.817307 44.0 154.8573 43.0 159.029495 54.0 173.461502 116.0 195.050705 999.0 201.827606 55.0 205.952896 756.0 235.610107 42.0 279.232208 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328341 PEPMASS=383.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 208.1092 Da; putative annotation: N/A; putative formula: C6H17N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328341 SCANS=6802 57.034302 25.0 58.276901 13.0 59.013599 162.0 71.013702 153.0 72.993202 90.0 73.029198 22.0 75.008598 131.0 82.914803 13.0 85.029404 316.0 87.008499 27.0 89.0243 60.0 91.932404 13.0 92.0616 24.0 95.013802 123.0 96.960197 72.0 99.008698 118.0 101.024399 39.0 103.003502 92.0 111.008202 16.0 112.050697 14.0 113.016403 32.0 113.024399 999.0 113.0327 21.0 114.0187 14.0 115.003502 32.0 117.019203 59.0 117.6101 15.0 120.492699 16.0 129.019196 64.0 131.035004 36.0 132.348404 16.0 133.014099 50.0 149.310104 15.0 157.014206 63.0 163.076294 147.0 163.112793 52.0 175.024796 209.0 189.055801 29.0 192.042404 73.0 193.035294 279.0 207.066498 298.0 207.102295 528.0 221.177505 14.0 265.106415 56.0 285.041901 35.0 303.052795 21.0 303.084015 27.0 350.509399 16.0 353.141907 149.0 383.129608 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328342 PEPMASS=159.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 48.9938 Da; putative annotation: N/A; putative formula: C3H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048149TP12_3Philic_P3A6_01_14262:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328342 SCANS=6803 17.044399 43.0 17.129999 48.0 25.2948 48.0 25.3361 48.0 31.7903 48.0 40.018902 331.0 41.998299 999.0 42.024502 86.0 42.055199 62.0 42.0853 154.0 42.2738 86.0 42.3298 134.0 42.8032 62.0 48.637402 43.0 48.847 43.0 49.0261 43.0 49.494202 43.0 49.982399 43.0 50.031601 43.0 50.151299 62.0 51.5658 43.0 52.322201 43.0 53.982498 43.0 55.001099 53.0 58.030602 43.0 58.5882 43.0 58.717701 43.0 60.651699 48.0 60.994202 346.0 65.998299 423.0 66.135201 82.0 76.006203 48.0 79.9561 327.0 79.995903 58.0 89.358398 48.0 99.924698 264.0 112.040298 144.0 115.0308 269.0 116.027702 336.0 117.028099 259.0 117.465698 77.0 118.005798 231.0 118.041801 173.0 118.4571 53.0 125.523598 48.0 126.202698 48.0 158.034195 192.0 158.050201 144.0 158.940903 187.0 159.030502 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328343 PEPMASS=447.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 298.1047 Da; putative annotation: N/A; putative formula: C9H23N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:7624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328343 SCANS=6804 59.0131 456.0 61.987701 92.0 68.4813 57.0 71.013199 508.0 72.898499 55.0 85.029099 88.0 89.024002 999.0 91.913597 72.0 99.008598 57.0 99.124702 54.0 101.0243 140.0 111.008904 58.0 113.024399 194.0 119.035004 74.0 123.008598 66.0 125.024399 445.0 131.035004 150.0 149.045593 239.0 151.003006 51.0 151.039795 54.0 166.998398 66.0 169.014008 933.0 181.013702 54.0 187.039902 91.0 191.035004 67.0 191.056198 88.0 203.034607 98.0 207.0298 81.0 216.0065 54.0 217.013702 66.0 229.013702 72.0 231.029602 120.0 247.024399 311.0 258.016998 142.0 259.024506 192.0 259.864288 62.0 272.908295 58.0 275.019714 169.0 277.035004 118.0 285.003113 65.0 293.087494 153.0 300.998688 90.0 303.014008 85.0 314.464508 52.0 321.02301 69.0 340.934814 54.0 347.003693 105.0 372.071106 54.0 401.125 194.0 447.022003 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328344 PEPMASS=324.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 149.9219 Da; putative annotation: N/A; putative formula: CH-2N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:4104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328344 SCANS=6805 41.0023 23.0 44.998798 27.0 55.019402 20.0 57.033501 47.0 59.014198 141.0 68.999496 22.0 71.014099 151.0 72.993896 38.0 74.959602 15.0 75.008003 78.0 85.029297 440.0 87.008598 81.0 89.024803 17.0 95.0131 126.0 99.008301 245.0 103.004799 88.0 110.940002 241.0 111.013496 65.0 112.936798 613.0 113.023003 999.0 115.002602 125.0 117.020302 98.0 124.006401 65.0 129.020599 50.0 157.013901 143.0 175.0242 405.0 186.8694 24.0 286.975311 241.0 288.970703 346.0 324.943787 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328345 PEPMASS=423.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 94.0433 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H2:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328345 SCANS=6806 59.013 33.0 83.049599 27.0 89.024101 38.0 91.039703 199.0 94.258499 17.0 111.402901 17.0 114.716797 22.0 139.1129 55.0 159.596802 21.0 171.102798 185.0 195.6604 18.0 211.134201 82.0 229.145004 60.0 253.352097 21.0 311.223694 86.0 329.23349 999.0 415.703491 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328346 PEPMASS=589.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 428.1585 Da; putative annotation: N/A; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328346 SCANS=6807 59.013302 15.0 71.013496 224.0 73.029099 53.0 83.013702 12.0 85.029297 66.0 89.0242 17.0 95.013901 12.0 99.009003 30.0 101.024597 144.0 113.024597 136.0 143.035004 21.0 159.030197 47.0 161.045807 999.0 188.056793 354.0 294.098907 289.0 589.203186 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328347 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 264.0851 Da; putative annotation: N/A; putative formula: C13H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328347 SCANS=6808 59.012699 243.0 71.012901 376.0 72.379402 43.0 73.028397 60.0 82.523499 39.0 85.028397 105.0 87.007896 66.0 89.023399 999.0 101.023201 191.0 107.967697 37.0 110.023399 43.0 113.023399 479.0 115.003304 54.0 116.927299 123.0 119.033997 81.0 122.023697 51.0 127.050797 44.0 128.034302 492.0 129.037704 50.0 131.033997 540.0 143.033401 40.0 145.061295 47.0 146.0457 53.0 146.108505 42.0 149.044998 191.0 161.044693 193.0 167.020996 92.0 179.055801 124.0 181.071793 54.0 184.385696 35.0 185.054398 84.0 191.055893 54.0 221.066299 87.0 222.7603 42.0 251.106598 43.0 263.077698 79.0 313.113892 150.0 317.146515 254.0 356.137787 37.0 394.91449 46.0 395.165314 49.0 413.127899 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328348 PEPMASS=475.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 296.1115 Da; putative annotation: N/A; putative formula: C12H24O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328348 SCANS=6809 59.0093 11.0 59.012798 302.0 71.012802 259.0 72.992104 25.0 73.028397 27.0 83.012901 12.0 85.028503 39.0 87.007797 27.0 89.023399 999.0 101.0159 17.0 101.023399 299.0 113.023399 208.0 119.033897 250.0 125.023399 15.0 128.034195 30.0 129.018097 13.0 131.034195 131.0 133.049606 79.0 143.033905 71.0 145.0495 12.0 149.044693 189.0 151.060394 18.0 155.033798 19.0 160.060699 21.0 161.044907 255.0 163.060593 236.0 179.055496 200.0 181.070999 93.0 184.059906 12.0 191.055405 49.0 205.071594 26.0 221.066696 112.0 233.066406 47.0 237.061295 30.0 238.082306 11.0 251.075897 14.0 253.092499 21.0 295.103394 98.0 313.114197 109.0 313.151611 60.0 313.18811 22.0 325.114014 157.0 343.124512 117.0 385.134399 31.0 475.166504 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328349 PEPMASS=507.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 358.1368 Da; putative annotation: N/A; putative formula: C17H27O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328349 SCANS=6810 59.012901 507.0 71.012901 343.0 89.023399 999.0 90.730797 71.0 101.023399 87.0 127.050201 89.0 128.034393 238.0 131.034393 203.0 139.412598 75.0 149.045303 150.0 165.055099 149.0 177.759399 64.0 179.082794 192.0 182.570999 71.0 203.940002 63.0 222.026794 114.0 384.37381 78.0 507.214996 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328350 PEPMASS=665.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 338.1213 Da; putative annotation: N/A; putative formula: C13H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:10037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328350 SCANS=6811 53.333599 32.0 54.861801 29.0 57.055199 28.0 59.013302 99.0 64.679199 37.0 66.687798 32.0 71.013496 42.0 73.617996 31.0 73.952103 35.0 74.018799 27.0 80.210602 37.0 83.050003 251.0 89.024101 56.0 91.914597 52.0 93.491302 38.0 101.024597 73.0 106.8507 33.0 109.029701 78.0 110.837196 35.0 121.029602 288.0 125.024696 51.0 126.6959 34.0 127.295502 31.0 130.473099 34.0 135.379395 43.0 158.056107 33.0 159.020706 42.0 169.014694 111.0 169.243393 34.0 177.060394 38.0 179.072006 54.0 184.719406 34.0 187.957596 34.0 189.693207 37.0 198.768997 32.0 205.087006 704.0 205.0961 49.0 206.090805 70.0 215.5065 42.0 218.184402 40.0 246.784607 35.0 327.123901 999.0 327.143311 55.0 328.127686 161.0 374.557709 37.0 440.244202 40.0 635.452087 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328351 PEPMASS=405.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.0166 Da; putative annotation: N/A; putative formula: C9H11O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328351 SCANS=6812 51.0569 19.0 51.167999 13.0 53.928501 15.0 54.228298 14.0 55.5788 15.0 56.452301 17.0 59.013199 99.0 74.191704 18.0 75.008301 89.0 82.758598 19.0 85.029099 223.0 93.0345 105.0 95.013702 95.0 96.960098 120.0 99.008797 83.0 103.004097 24.0 112.985901 30.0 113.024399 760.0 113.032097 28.0 114.028099 20.0 117.0196 29.0 129.020203 21.0 172.990997 18.0 175.024902 222.0 193.299103 19.0 212.002396 155.0 238.043701 22.0 250.4552 18.0 269.066711 999.0 270.071808 48.0 285.062408 23.0 337.053101 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328352 PEPMASS=677.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 502.1585 Da; putative annotation: N/A; putative formula: C19H31N6O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328352 SCANS=6813 57.033798 20.0 59.013199 104.0 71.013298 36.0 75.008301 51.0 85.029099 280.0 87.008499 26.0 95.013603 127.0 99.008598 105.0 103.003601 67.0 113.024498 999.0 114.027603 21.0 115.003799 23.0 117.019302 43.0 129.019501 33.0 157.014297 16.0 162.056107 619.0 163.059906 22.0 175.024902 340.0 338.088593 504.0 339.091187 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328353 PEPMASS=502.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 218.0537 Da; putative annotation: N/A; putative formula: C7H10N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328353 SCANS=6814 59.0131 19.0 63.9618 58.0 64.969597 79.0 71.0131 20.0 72.9925 28.0 84.008598 33.0 85.029099 68.0 94.029404 20.0 99.0196 24.0 103.003601 21.0 112.040398 391.0 113.024399 55.0 139.9935 47.0 141.001602 392.0 142.004898 12.0 155.046402 32.0 164.074905 96.0 174.040695 140.0 198.059296 389.0 199.0625 12.0 200.020599 27.0 217.0466 42.0 240.106003 67.0 284.0961 999.0 285.099701 64.0 298.076599 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328354 PEPMASS=496.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 321.08 Da; putative annotation: N/A; putative formula: C12H20NO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328354 SCANS=6815 57.033798 15.0 59.0131 105.0 63.961601 18.0 64.969597 35.0 71.013199 45.0 72.992401 36.0 85.028999 306.0 87.008202 29.0 95.013496 83.0 99.0084 19.0 103.003403 32.0 113.024399 999.0 114.027702 19.0 115.003502 42.0 129.019196 40.0 133.014297 28.0 139.993607 16.0 141.001602 158.0 157.014496 10.0 164.075699 31.0 175.024902 471.0 198.059494 154.0 240.107101 28.0 284.096313 494.0 285.099213 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328355 PEPMASS=380.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.0357 Da; putative annotation: N/A; putative formula: C14H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328355 SCANS=6816 55.4235 17.0 58.928001 15.0 59.013199 95.0 62.367401 18.0 71.013298 124.0 73.934998 20.0 75.0084 26.0 79.957298 23.0 81.784698 17.0 85.029404 226.0 87.007599 20.0 89.024002 21.0 90.191803 19.0 90.229797 18.0 92.0504 115.0 95.013702 72.0 99.008797 38.0 103.003799 35.0 106.616096 22.0 113.024696 771.0 117.019302 21.0 120.653801 19.0 124.006897 25.0 133.014008 27.0 136.040604 999.0 137.043594 38.0 143.043304 26.0 146.961105 46.0 147.598694 17.0 148.023102 19.0 154.062393 27.0 155.990295 19.0 160.040802 31.0 174.956207 214.0 175.024902 245.0 175.960495 22.0 179.261597 21.0 187.071793 20.0 204.028198 81.0 219.028702 26.0 242.945206 21.0 250.970001 42.0 288.076599 21.0 300.038605 28.0 334.005493 153.0 334.174988 23.0 335.038605 80.0 379.028992 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328356 PEPMASS=450.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 144.0792 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328356 SCANS=6817 50.727901 39.0 51.241199 32.0 58.0284 48.0 70.6605 105.0 74.023499 85.0 86.023903 37.0 87.055298 49.0 87.852501 34.0 99.055298 44.0 128.033707 259.0 143.045105 294.0 145.061707 38.0 160.005997 69.0 177.033295 55.0 179.045395 85.0 254.077606 142.0 272.088806 259.0 288.066498 75.0 306.076813 999.0 377.100494 41.0 413.133301 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328357 PEPMASS=317.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 136.0532 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100726_neg:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328357 SCANS=6818 59.013 189.0 59.263599 16.0 64.099297 16.0 72.676598 15.0 77.9039 15.0 78.436096 40.0 78.440903 33.0 90.980103 15.0 99.396599 16.0 109.029404 72.0 109.065804 52.0 112.985397 20.0 118.274002 15.0 119.049896 57.0 121.029198 62.0 121.535797 17.0 135.045105 137.0 137.060699 371.0 148.860992 15.0 181.050598 999.0 181.066895 40.0 255.150497 215.0 274.778595 18.0 313.705688 17.0 313.741302 103.0 313.803802 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328358 PEPMASS=242.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 79.9582 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:5164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328358 SCANS=6819 78.958801 18.0 79.957199 239.0 80.964996 53.0 120.183296 11.0 134.061707 21.0 141.229706 10.0 147.032898 76.0 160.040604 18.0 162.056595 999.0 242.014404 208.0 242.177704 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328359 PEPMASS=287.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 100.0761 Da; putative annotation: N/A; putative formula: C3H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097016_n:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328359 SCANS=6820 58.028301 78.0 59.012402 56.0 84.0439 10.0 85.028099 27.0 101.070602 32.0 109.039398 20.0 125.034401 13.0 125.070702 361.0 127.050003 466.0 128.034103 89.0 143.081406 99.0 145.060699 999.0 169.060898 214.0 170.044998 13.0 175.096298 13.0 187.071594 329.0 213.045197 12.0 241.039398 38.0 269.151398 35.0 287.161804 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328360 PEPMASS=339.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 137.1304 Da; putative annotation: N/A; putative formula: C8H15N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:3820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328360 SCANS=6821 50.657902 11.0 52.3913 10.0 55.368 11.0 59.013901 11.0 59.070301 12.0 59.104698 10.0 62.246498 10.0 72.7873 11.0 101.355698 11.0 104.1549 11.0 111.044502 13.0 117.306702 11.0 135.0811 11.0 150.6427 11.0 152.623993 11.0 152.645493 11.0 152.6716 16.0 152.680603 12.0 166.076904 11.0 202.068497 12.0 202.078598 999.0 203.082306 134.0 231.594604 12.0 295.192108 22.0 295.228485 139.0 295.262085 11.0 307.865997 11.0 321.208008 29.0 339.135712 11.0 339.161896 356.0 339.199402 113.0 339.218109 203.0 339.255615 47.0 339.289398 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328361 PEPMASS=280.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 101.9289 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328361 SCANS=6822 58.0037 214.0 59.012001 999.0 61.985001 214.0 71.012901 500.0 83.012497 214.0 85.027199 749.0 87.001801 250.0 89.023003 250.0 95.007698 214.0 101.024696 250.0 103.955498 214.0 113.027802 500.0 119.037201 250.0 125.024696 214.0 132.990601 214.0 134.011993 214.0 160.887405 214.0 179.058502 214.0 280.977692 214.0 281.258087 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328362 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid (delta mass: 36.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:4915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328362 SCANS=6823 53.233299 24.0 53.4049 23.0 57.0345 34.0 61.3694 20.0 64.059303 24.0 71.050102 329.0 79.684402 23.0 80.753098 21.0 95.636101 21.0 97.065598 24.0 101.0243 999.0 107.086502 35.0 109.413696 24.0 113.097298 28.0 115.039902 142.0 121.102097 48.0 133.102203 157.0 135.117706 68.0 141.128403 161.0 159.102707 35.0 169.713501 28.0 173.133606 68.0 173.475403 134.0 187.133896 265.0 202.078796 249.0 227.181107 26.0 229.405701 24.0 241.196106 64.0 267.728912 22.0 280.809204 28.0 281.227386 506.0 299.238495 67.0 325.217285 131.0 331.788208 28.0 335.261688 28.0 343.227814 948.0 344.164795 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328363 PEPMASS=487.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 244.1311 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:47_ALA_ester_V70_F3:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328363 SCANS=6824 77.183998 11.0 96.969398 72.0 97.548203 12.0 99.008598 45.0 103.160599 10.0 125.097099 23.0 162.893707 16.0 163.113007 32.0 181.123398 91.0 199.134094 91.0 207.102707 167.0 218.592194 12.0 225.113297 364.0 225.1259 20.0 243.123901 999.0 244.8228 16.0 297.047791 11.0 353.31369 14.0 356.031799 12.0 379.064606 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328364 PEPMASS=515.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 258.1828 Da; putative annotation: N/A; putative formula: C14H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E3_292:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328364 SCANS=6825 50.954102 61.0 81.033997 292.0 83.049797 999.0 88.3405 53.0 139.285202 67.0 145.050705 142.0 196.177994 67.0 257.176392 294.0 316.797913 62.0 440.30719 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328365 PEPMASS=634.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 459.116 Da; putative annotation: N/A; putative formula: C35H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328365 SCANS=6826 57.033798 26.0 59.0131 95.0 71.013397 60.0 72.9925 10.0 75.0084 68.0 85.029099 351.0 87.008499 27.0 89.024101 19.0 95.013702 148.0 99.008598 95.0 103.003601 61.0 113.024498 999.0 114.027702 26.0 115.003502 31.0 117.019096 39.0 121.029602 77.0 129.019394 28.0 160.040405 891.0 161.043701 36.0 175.024902 345.0 283.083405 22.0 336.072693 335.0 337.077087 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328366 PEPMASS=420.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 245.051 Da; putative annotation: N/A; putative formula: C13H11NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328366 SCANS=6827 57.034 32.0 57.468601 14.0 59.013199 154.0 61.9879 40.0 63.606701 18.0 67.554298 16.0 71.013496 103.0 72.992699 21.0 75.008301 114.0 85.029297 379.0 87.008598 38.0 95.013802 127.0 99.008904 89.0 100.640297 20.0 103.003998 45.0 109.158897 19.0 113.024498 780.0 116.017998 73.0 124.524803 20.0 129.019196 24.0 175.025803 116.0 178.018097 29.0 201.814499 18.0 202.034698 102.0 210.056702 81.0 211.065002 23.0 213.092804 27.0 229.020004 203.0 243.055298 24.0 244.043396 999.0 245.047104 34.0 356.154999 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328367 PEPMASS=589.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 306.0722 Da; putative annotation: N/A; putative formula: C12H14N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328367 SCANS=6828 57.034199 30.0 59.013401 164.0 71.013702 63.0 72.992897 12.0 75.008598 127.0 85.029404 393.0 87.008904 39.0 89.024399 37.0 95.013802 129.0 99.008797 151.0 103.0037 53.0 107.0504 237.0 111.009201 11.0 113.024696 999.0 114.028503 30.0 115.004303 30.0 117.019501 69.0 129.019897 63.0 157.014694 13.0 175.024994 229.0 265.073486 14.0 283.082397 754.0 284.085205 50.0 589.155884 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328368 PEPMASS=814.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 635.6167 Da; putative annotation: N/A; putative formula: C37H77N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328368 SCANS=6829 59.012501 320.0 71.012497 212.0 85.028198 10.0 87.0075 26.0 89.023201 542.0 101.023201 323.0 113.0233 156.0 119.033997 238.0 131.033997 44.0 143.034195 96.0 149.0448 35.0 161.044907 88.0 179.055496 251.0 369.335205 30.0 634.613281 321.0 652.624512 56.0 727.526184 14.0 814.677124 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328369 PEPMASS=425.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 276.1205 Da; putative annotation: N/A; putative formula: C12H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:7438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328369 SCANS=6830 51.801201 67.0 53.601898 74.0 56.464802 74.0 57.823799 68.0 59.0131 473.0 61.271 66.0 71.013298 363.0 81.766998 84.0 84.529602 68.0 85.029198 137.0 85.065498 99.0 87.561401 74.0 89.024101 745.0 99.008797 79.0 101.0242 528.0 103.819504 75.0 113.024498 405.0 115.039902 88.0 117.5149 80.0 119.035004 281.0 123.008797 190.0 125.024399 320.0 131.035004 999.0 131.039398 126.0 135.786407 80.0 149.045395 97.0 159.398102 71.0 159.688995 82.0 161.045197 430.0 166.998505 100.0 168.006393 132.0 169.014206 540.0 179.056595 196.0 183.029404 76.0 191.469406 86.0 203.070801 86.0 210.130798 90.0 217.048706 176.0 247.118698 637.0 263.019989 79.0 263.580902 86.0 269.071289 97.0 275.020691 184.0 301.000092 84.0 316.032715 332.0 316.533997 272.0 317.036011 106.0 346.523285 78.0 369.083893 93.0 379.161804 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328370 PEPMASS=468.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.0016 Da; putative annotation: N/A; putative formula: C8H7NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:4754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328370 SCANS=6831 56.9846 19.0 59.069 21.0 71.014099 64.0 75.009003 84.0 83.188599 26.0 85.030197 487.0 87.009201 88.0 89.025002 52.0 95.014702 257.0 95.021797 23.0 99.009697 198.0 103.004402 44.0 111.009399 29.0 113.025398 999.0 115.004601 39.0 116.960098 23.0 117.020401 102.0 123.594101 20.0 129.020096 55.0 146.025803 83.0 175.026703 158.0 211.734406 22.0 228.024307 213.0 256.019287 31.0 291.996704 715.0 357.881897 25.0 359.956909 23.0 468.030914 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328371 PEPMASS=473.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.1578 Da; putative annotation: N/A; putative formula: C12H22N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_45NEG:scan:5193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328371 SCANS=6832 58.261101 43.0 58.497002 40.0 60.152 45.0 64.870697 37.0 65.809402 45.0 69.631104 39.0 71.013802 74.0 75.008797 89.0 85.027298 38.0 85.029701 363.0 91.725403 46.0 95.013901 175.0 99.008698 172.0 103.0037 62.0 107.242104 42.0 113.024803 929.0 129.019608 69.0 175.025604 293.0 191.1082 89.0 297.151306 576.0 354.335785 51.0 386.610199 47.0 473.18161 999.0 473.242188 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328372 PEPMASS=517.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-5-oxo-5-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(octan-3-yloxy)tetrahydro-2H-pyran-2-yl)methoxy)pentanoic acid (delta mass: 82.0427 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096896_n:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328372 SCANS=6833 57.033199 722.0 58.036598 21.0 59.012501 841.0 60.0158 28.0 71.012398 110.0 73.027901 57.0 74.2882 15.0 83.012497 17.0 85.028099 60.0 89.023003 32.0 99.0438 999.0 100.046997 56.0 101.023201 260.0 102.742996 17.0 110.694 18.0 113.0233 85.0 119.033798 17.0 125.0233 323.0 125.060303 18.0 129.460495 18.0 159.028702 26.0 159.101898 24.0 161.044601 74.0 180.339294 20.0 185.081604 20.0 207.099594 25.0 209.079102 20.0 251.089996 26.0 265.106995 40.0 277.321106 16.0 313.061707 30.0 373.223389 181.0 395.401886 21.0 517.262085 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328373 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 342.1319 Da; putative annotation: N/A; putative formula: C19H23N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096897_n:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328373 SCANS=6834 52.554401 27.0 59.012501 59.0 60.994801 23.0 62.989399 28.0 65.669403 28.0 67.320396 25.0 71.012398 65.0 75.007301 51.0 75.898003 29.0 76.864403 31.0 89.221199 32.0 120.590103 27.0 121.028397 60.0 123.007599 82.0 137.023407 96.0 138.030701 144.0 138.922501 34.0 139.038803 73.0 153.054596 107.0 167.033707 41.0 167.070908 338.0 179.070999 104.0 181.013397 80.0 182.021393 320.0 182.057495 233.0 183.029404 103.0 195.065796 55.0 196.035995 42.0 197.044998 999.0 197.062805 69.0 197.081207 448.0 202.693604 39.0 207.191406 33.0 209.082504 47.0 211.059998 35.0 224.818604 33.0 236.635193 31.0 239.050293 35.0 326.066986 36.0 341.088898 252.0 343.236115 32.0 481.134796 73.0 503.113708 60.0 539.178772 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328374 PEPMASS=577.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 426.1375 Da; putative annotation: N/A; putative formula: C22H18N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:13789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328374 SCANS=6835 57.589802 202.0 59.014198 368.0 70.494202 218.0 71.013901 464.0 79.269096 222.0 89.024399 450.0 92.552002 209.0 101.024902 342.0 113.024803 401.0 151.060898 527.0 251.111496 247.0 260.408997 250.0 292.940399 222.0 318.239105 236.0 330.4841 287.0 577.203186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328375 PEPMASS=456.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 263.0657 Da; putative annotation: N/A; putative formula: C10H9N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_3:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328375 SCANS=6836 59.012798 80.0 68.994598 38.0 71.012802 72.0 72.991898 156.0 73.028297 41.0 85.028702 60.0 89.0233 104.0 96.008003 225.0 101.0233 89.0 103.002403 121.0 110.023804 115.0 112.984299 126.0 113.023201 211.0 113.034401 95.0 114.055099 202.0 124.0392 114.0 125.034302 37.0 128.034393 41.0 129.018097 53.0 131.033707 124.0 131.044907 38.0 142.013504 173.0 153.029297 46.0 154.013504 602.0 155.081299 35.0 157.013 42.0 166.085999 53.0 169.024506 29.0 169.097 144.0 170.055801 47.0 175.023407 44.0 193.034393 999.0 194.037704 40.0 209.0914 33.0 226.117798 51.0 248.102203 89.0 262.056213 230.0 266.114685 165.0 283.1409 107.0 324.119202 35.0 328.102692 34.0 341.142487 29.0 341.182709 32.0 377.144714 42.0 421.127014 191.0 438.161011 112.0 438.204498 46.0 439.180389 39.0 456.172607 85.0 456.209015 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328376 PEPMASS=593.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 418.1617 Da; putative annotation: N/A; putative formula: C22H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_18:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328376 SCANS=6837 57.033401 24.0 59.012699 130.0 71.012703 185.0 72.991798 40.0 73.028297 21.0 75.007599 107.0 85.0224 12.0 85.028397 458.0 87.0075 82.0 89.0233 56.0 95.012703 124.0 99.000801 15.0 99.007599 208.0 101.0233 18.0 103.002701 112.0 111.007599 18.0 112.984596 27.0 113.000198 11.0 113.0233 999.0 113.042198 14.0 114.026497 25.0 115.002502 52.0 117.018303 92.0 129.018005 76.0 139.002396 13.0 157.013199 28.0 166.016495 169.0 166.027893 84.0 167.0336 15.0 175.023697 217.0 181.0495 657.0 182.052795 23.0 207.064194 11.0 214.046997 13.0 387.10791 80.0 388.114502 15.0 402.130493 109.0 403.139404 85.0 417.0896 16.0 417.154785 460.0 418.157715 32.0 512.267029 66.0 513.272217 24.0 514.282593 29.0 547.247375 13.0 593.185181 169.0 593.279114 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328377 PEPMASS=515.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 335.9864 Da; putative annotation: N/A; putative formula: C15H13OPS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328377 SCANS=6838 57.974701 153.0 59.012798 999.0 60.016102 67.0 63.961498 358.0 69.033501 83.0 71.012901 574.0 72.016197 125.0 74.989998 88.0 79.956299 130.0 85.028603 102.0 89.023399 599.0 90.026802 81.0 95.951202 250.0 96.959198 432.0 97.028503 73.0 101.023399 266.0 102.2696 64.0 113.023598 127.0 114.026703 77.0 116.049698 578.0 117.053101 289.0 118.9412 94.0 118.965202 200.0 119.012802 107.0 119.033997 270.0 128.049606 85.0 128.958603 244.0 136.939194 89.0 146.960602 113.0 158.060303 199.0 159.063904 95.0 174.955307 69.0 179.055496 210.0 180.059006 84.0 188.071106 172.0 188.9711 415.0 189.074402 263.0 190.026505 158.0 200.971207 89.0 204.065994 251.0 205.050003 147.0 205.069595 177.0 218.997696 63.0 219.085403 63.0 246.992096 123.0 249.898407 65.0 291.990295 160.0 306.983185 277.0 307.014008 274.0 447.053986 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328378 PEPMASS=803.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 475.9712 Da; putative annotation: N/A; putative formula: C22H12N4O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:8006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328378 SCANS=6839 59.0131 68.0 68.009804 44.0 71.013199 52.0 82.275902 44.0 83.049797 198.0 91.913597 96.0 109.029404 79.0 121.029404 261.0 122.032997 95.0 125.0243 278.0 135.542801 42.0 162.032104 45.0 169.014099 385.0 175.908905 45.0 177.055603 172.0 179.071106 101.0 190.026993 93.0 191.034897 146.0 193.014404 100.0 203.071503 79.0 204.074203 57.0 205.050598 119.0 205.086807 706.0 206.090195 327.0 217.014206 68.0 221.045395 103.0 235.024506 137.0 241.809601 45.0 249.040497 440.0 250.044205 100.0 261.003693 374.0 262.006592 59.0 275.019012 51.0 293.030212 387.0 294.033905 111.0 300.999207 98.0 302.002014 53.0 325.10791 246.0 325.322113 43.0 326.111908 201.0 327.123901 999.0 328.127014 957.0 329.1297 203.0 395.370087 43.0 502.772095 47.0 508.189392 96.0 520.640015 53.0 549.549072 47.0 670.70343 44.0 715.365784 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328379 PEPMASS=815.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 488.2195 Da; putative annotation: N/A; putative formula: C22H36N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:10788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328379 SCANS=6840 59.348 90.0 59.641602 89.0 62.429501 102.0 64.710197 130.0 67.453102 99.0 83.050003 290.0 91.3778 112.0 91.913101 353.0 109.410698 104.0 111.777603 127.0 113.591698 118.0 120.059303 110.0 121.029297 136.0 125.024399 157.0 129.468002 111.0 142.824005 116.0 169.014297 159.0 205.087296 390.0 223.095703 540.0 227.057495 139.0 227.069504 230.0 253.048798 125.0 282.191101 122.0 315.832794 117.0 327.123505 999.0 349.106415 429.0 464.073608 117.0 624.971985 171.0 742.632324 152.0 775.6203 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328380 PEPMASS=351.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 156.0031 Da; putative annotation: N/A; putative formula: C2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:5235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328380 SCANS=6841 59.013199 12.0 71.013397 25.0 75.008301 67.0 87.0084 24.0 99.008598 13.0 115.0037 126.0 129.019501 90.0 133.014206 999.0 154.996506 19.0 159.029694 11.0 177.040802 12.0 195.050995 544.0 315.033295 22.0 333.044006 16.0 351.054596 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328381 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 69.9971 Da; putative annotation: N/A; putative formula: C3H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328381 SCANS=6842 51.517101 163.0 54.0872 170.0 54.945499 205.0 57.8013 170.0 59.0131 422.0 62.618198 177.0 63.191601 193.0 70.288803 183.0 71.013298 819.0 85.029099 203.0 87.0093 254.0 89.0242 854.0 96.960403 207.0 101.0242 305.0 102.619598 194.0 113.0242 290.0 119.034698 379.0 119.049698 285.0 122.278297 193.0 133.492493 227.0 145.029602 602.0 161.024796 279.0 162.032593 462.0 177.055893 440.0 179.056107 823.0 195.064194 213.0 265.094208 373.0 357.120087 567.0 375.132507 239.0 411.107513 999.0 411.180206 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328382 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.1572 Da; putative annotation: N/A; putative formula: C16H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328382 SCANS=6843 59.013302 92.0 71.012299 170.0 71.012802 302.0 71.013397 407.0 71.014 334.0 71.014503 198.0 75.007599 152.0 75.008202 248.0 75.008797 265.0 75.009399 175.0 75.010101 87.0 85.027802 189.0 85.028503 364.0 85.029297 534.0 85.029999 487.0 85.0308 301.0 85.031502 127.0 87.007599 126.0 87.0084 208.0 87.009102 215.0 87.009903 137.0 95.013802 89.0 99.007301 171.0 99.008202 285.0 99.009201 333.0 99.010101 236.0 99.011002 127.0 107.048698 155.0 107.049797 253.0 107.050797 258.0 107.051903 160.0 113.021698 322.0 113.022797 655.0 113.023903 999.0 113.025101 960.0 113.026199 609.0 113.027397 283.0 149.094498 194.0 149.096298 317.0 149.098007 334.0 149.099701 215.0 149.101395 100.0 175.022003 99.0 175.0242 152.0 175.026398 138.0 261.141907 184.0 261.145905 320.0 261.149902 401.0 261.1539 298.0 261.157898 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328383 PEPMASS=463.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 288.1563 Da; putative annotation: N/A; putative formula: C18H26O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_80NEG:scan:5123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328383 SCANS=6844 51.410599 22.0 55.865898 20.0 56.265701 20.0 57.128201 26.0 59.959202 21.0 70.266403 24.0 71.014 103.0 72.017197 20.0 73.272202 21.0 75.008797 77.0 78.258598 22.0 85.0299 407.0 86.032997 70.0 87.009102 35.0 95.014297 150.0 96.0177 34.0 99.009201 147.0 100.012299 32.0 103.003998 45.0 113.024902 757.0 114.028397 210.0 115.003998 31.0 117.019501 80.0 119.419502 22.0 129.019806 59.0 141.924698 24.0 156.360504 20.0 159.045395 26.0 173.475098 58.0 175.025497 97.0 176.029099 41.0 180.563599 22.0 182.333405 22.0 211.294006 23.0 231.589493 25.0 271.122803 265.0 272.126709 513.0 273.05191 20.0 286.14679 175.0 287.150208 378.0 395.231201 44.0 444.522308 24.0 463.183289 999.0 463.216003 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328384 PEPMASS=660.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 333.1597 Da; putative annotation: N/A; putative formula: C19H19N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328384 SCANS=6845 83.050797 94.0 85.0606 24.0 93.032204 33.0 95.429604 19.0 109.028099 36.0 109.063103 23.0 111.047897 23.0 121.028503 294.0 122.034203 35.0 146.908997 17.0 147.043106 22.0 161.354004 16.0 179.0672 17.0 187.5849 13.0 193.088501 39.0 205.086807 665.0 206.092804 57.0 233.855392 14.0 313.123413 24.0 327.125885 999.0 328.124115 189.0 329.132507 20.0 330.131989 31.0 330.450806 13.0 331.156311 617.0 332.155212 50.0 659.273926 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328385 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 94.0629 Da; putative annotation: N/A; putative formula: C4H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D9_498:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328385 SCANS=6846 54.3927 11.0 58.0051 27.0 59.009899 18.0 59.013 588.0 66.730003 11.0 68.036598 10.0 68.995003 86.0 70.141602 11.0 71.013 90.0 72.992401 34.0 78.958298 579.0 80.529602 13.0 89.023804 299.0 89.577797 11.0 91.035202 13.0 91.039497 999.0 98.971397 21.0 112.985497 105.0 114.1157 12.0 122.969498 45.0 146.868698 40.0 162.930496 13.0 183.042801 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328386 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 330.1832 Da; putative annotation: N/A; putative formula: C20H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328386 SCANS=6847 51.599602 29.0 58.137699 41.0 59.013401 49.0 60.622299 29.0 71.013802 66.0 72.992897 182.0 80.722 35.0 85.029602 56.0 89.024399 163.0 101.024101 61.0 103.0037 98.0 113.024399 297.0 113.209999 36.0 131.034897 84.0 133.014206 58.0 187.652496 37.0 193.035294 999.0 244.969406 36.0 311.132812 40.0 347.079895 43.0 362.682495 40.0 523.218201 735.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328387 PEPMASS=628.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 453.2135 Da; putative annotation: N/A; putative formula: C23H31N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328387 SCANS=6848 50.246799 14.0 53.818401 12.0 59.0135 53.0 68.537102 14.0 71.013802 99.0 72.992897 60.0 75.008797 12.0 85.029404 107.0 87.008698 28.0 89.0242 34.0 92.0606 17.0 92.065598 31.0 95.013603 38.0 99.008499 18.0 100.311302 14.0 101.024101 15.0 103.003601 67.0 113.024399 617.0 115.003304 21.0 117.0196 20.0 131.034805 32.0 133.013901 68.0 153.0168 15.0 154.996399 40.0 157.014206 27.0 158.037399 107.0 158.118393 127.0 163.024902 16.0 169.065598 23.0 173.060593 61.0 175.024597 308.0 175.076401 31.0 185.097504 58.0 193.035202 364.0 200.129196 999.0 202.063599 19.0 215.017395 30.0 229.087204 56.0 240.120407 83.0 282.132202 81.0 284.112488 45.0 294.134613 26.0 310.125793 18.0 398.144409 60.0 405.120697 36.0 452.205505 360.0 628.23468 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328388 PEPMASS=724.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 512.2257 Da; putative annotation: N/A; putative formula: C25H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328388 SCANS=6849 79.957199 29.0 80.964897 26.0 92.0644 11.0 212.002197 999.0 245.012497 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328389 PEPMASS=247.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 80.0217 Da; putative annotation: N/A; putative formula: CN6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328389 SCANS=6850 79.958504 19.0 123.003799 73.0 140.051407 103.0 165.043503 112.0 167.061295 999.0 203.978104 62.0 211.047699 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328390 PEPMASS=659.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 480.2739 Da; putative annotation: N/A; putative formula: C27H36N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328390 SCANS=6851 59.013 985.0 71.013 558.0 74.8283 176.0 76.708504 186.0 79.2145 179.0 79.830498 173.0 79.916801 163.0 79.956001 197.0 85.028801 225.0 86.133301 181.0 89.023804 435.0 89.2183 197.0 101.023598 434.0 113.023697 461.0 116.927696 222.0 145.895905 174.0 161.044907 224.0 162.484207 198.0 173.047699 216.0 175.586105 199.0 181.049393 221.0 182.172104 180.0 184.892593 219.0 190.622406 172.0 192.569702 180.0 195.408997 202.0 222.164001 257.0 265.909698 219.0 303.508087 595.0 330.087494 204.0 348.768005 230.0 504.161499 209.0 659.328491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328391 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328391 SCANS=6852 55.0182 41.0 57.034 225.0 58.013802 14.0 59.013199 243.0 59.126301 14.0 60.9925 37.0 61.3363 14.0 67.018402 41.0 68.997597 64.0 69.050301 14.0 71.013397 516.0 72.992798 139.0 73.025398 21.0 73.029099 314.0 75.0084 108.0 75.044701 168.0 83.013603 195.0 85.029198 173.0 87.008598 95.0 96.993301 21.0 99.008698 468.0 100.595497 15.0 101.023903 32.0 111.008904 446.0 112.976303 19.0 112.988197 999.0 112.996399 22.0 113.024101 27.0 115.003899 172.0 117.132301 15.0 121.731697 14.0 129.019501 289.0 142.998505 39.0 145.014206 99.0 147.029999 16.0 163.2883 15.0 171.595703 15.0 173.008804 144.0 177.077393 45.0 180.406906 19.0 189.040405 45.0 189.544907 18.0 224.0401 18.0 231.086304 29.0 237.496506 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328392 PEPMASS=674.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 354.2422 Da; putative annotation: N/A; putative formula: C21H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328392 SCANS=6853 116.069901 11.0 126.090897 21.0 130.0858 51.0 161.096207 14.0 163.111603 736.0 164.115097 11.0 165.127304 10.0 191.106995 20.0 276.197388 70.0 320.186707 999.0 321.190399 16.0 353.2341 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328393 PEPMASS=583.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 376.2274 Da; putative annotation: N/A; putative formula: C16H28N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328393 SCANS=6854 78.957603 48.0 79.915604 42.0 82.952698 68.0 85.028297 46.0 87.007202 99.0 91.945 51.0 93.032799 377.0 119.384201 53.0 135.043594 589.0 137.022995 999.0 137.362 47.0 150.065399 45.0 163.0392 67.0 179.033707 693.0 207.029297 343.0 229.012497 83.0 334.561615 63.0 336.164093 47.0 354.772614 48.0 358.991699 51.0 375.219208 370.0 400.937988 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328394 PEPMASS=598.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 400.2464 Da; putative annotation: N/A; putative formula: C24H37N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328394 SCANS=6855 78.957497 15.0 80.049202 15.0 81.032997 72.0 82.028297 306.0 84.044197 32.0 85.028 33.0 92.049103 51.0 94.028297 104.0 96.007599 38.0 97.064697 16.0 98.023201 24.0 102.655701 14.0 107.036201 45.0 108.043999 843.0 109.028099 23.0 110.023102 45.0 110.059502 43.0 110.983498 17.0 111.043503 24.0 112.039001 249.0 112.046097 25.0 124.0392 80.0 124.932701 13.0 126.054703 43.0 128.070206 79.0 130.086105 41.0 131.991104 15.0 136.0392 999.0 157.376602 15.0 160.889801 14.0 171.112503 31.0 198.0401 237.0 200.139008 20.0 224.139694 112.0 242.151001 50.0 243.888596 14.0 268.130493 22.0 359.918091 14.0 369.212585 28.0 399.224609 46.0 439.492401 16.0 598.348328 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328395 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:6454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328395 SCANS=6856 51.9501 80.0 56.7561 75.0 59.013199 809.0 61.772999 81.0 61.774601 81.0 63.862499 113.0 67.738899 86.0 69.384598 98.0 71.013298 503.0 75.008301 795.0 77.350197 102.0 77.393097 100.0 89.024101 999.0 89.465698 90.0 94.029602 130.0 98.2724 87.0 101.024399 288.0 108.045502 466.0 109.048798 113.0 112.250099 99.0 113.024498 221.0 119.034698 150.0 125.024597 312.0 130.983597 201.0 137.024399 263.0 149.047607 141.0 150.056396 121.0 152.0354 844.0 153.038895 114.0 158.978394 135.0 161.045395 219.0 169.013794 139.0 179.055893 963.0 181.014404 137.0 183.029404 124.0 194.9935 342.0 211.368896 99.0 225.039597 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328396 PEPMASS=521.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A3:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328396 SCANS=6857 56.672401 53.0 59.013 114.0 59.620201 42.0 71.013397 145.0 73.0289 90.0 85.029198 109.0 89.024002 86.0 89.0952 53.0 96.858101 51.0 101.024498 229.0 104.544899 52.0 111.723503 52.0 113.024597 99.0 125.097603 57.0 140.146698 64.0 196.194199 57.0 200.5923 66.0 299.165405 999.0 446.813202 67.0 461.219086 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328397 PEPMASS=527.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 352.1899 Da; putative annotation: N/A; putative formula: C20H24N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328397 SCANS=6858 54.009201 10.0 57.034302 24.0 59.013699 217.0 71.013901 179.0 71.230904 13.0 72.993202 40.0 75.008904 147.0 85.029503 528.0 87.008797 77.0 88.385002 11.0 89.024498 74.0 95.013901 180.0 96.960197 47.0 99.008904 180.0 101.024498 13.0 103.003601 76.0 111.009102 16.0 112.985703 65.0 113.024498 999.0 114.028099 20.0 115.003601 39.0 117.0196 67.0 129.019501 57.0 139.004196 11.0 151.039993 45.0 152.047699 21.0 157.014297 16.0 165.056 15.0 165.979202 12.0 167.035202 54.0 174.956406 56.0 175.024994 289.0 182.058594 85.0 243.140198 50.0 260.141998 148.0 261.144501 12.0 268.215515 12.0 275.165497 227.0 276.169006 46.0 287.128815 16.0 319.156189 297.0 320.159485 22.0 336.159698 72.0 351.182495 237.0 352.185791 40.0 359.260101 12.0 376.572296 12.0 377.752106 11.0 527.212219 210.0 527.286194 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328398 PEPMASS=853.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 366.2195 Da; putative annotation: N/A; putative formula: C24H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328398 SCANS=6859 53.636299 29.0 55.017399 57.0 56.746899 27.0 59.012299 755.0 65.449097 31.0 67.5867 29.0 69.033096 35.0 71.012299 839.0 71.015999 55.0 72.991699 41.0 73.027901 243.0 80.470497 31.0 83.012497 96.0 85.028099 229.0 87.007301 78.0 89.022903 762.0 89.027901 56.0 95.012497 73.0 97.027702 46.0 99.007401 45.0 101.023003 999.0 112.984001 42.0 113.023201 530.0 116.767097 32.0 119.033501 404.0 125.023598 46.0 127.038399 53.0 131.0336 78.0 143.033707 171.0 152.231796 35.0 161.044296 222.0 179.055603 149.0 219.042404 32.0 240.925293 35.0 271.043091 34.0 339.232788 39.0 383.223389 220.0 413.148895 35.0 529.283325 103.0 691.333984 154.0 715.204285 46.0 737.326782 39.0 771.246277 39.0 812.815674 39.0 853.384583 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328399 PEPMASS=475.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin B (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:5198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328399 SCANS=6860 225.091797 137.0 226.099503 21.0 239.107697 17.0 279.138885 119.0 323.1297 10.0 363.186188 14.0 363.233185 525.0 407.2229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328400 PEPMASS=285.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 123.9422 Da; putative annotation: N/A; putative formula: C5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0056_MX746106_negBA_16-016:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328400 SCANS=6861 118.026001 14.0 119.046898 12.0 120.041901 27.0 132.043304 12.0 134.058502 28.0 144.041107 24.0 147.028595 91.0 160.037201 88.0 162.053207 999.0 188.031998 51.0 206.042404 311.0 285.998108 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328401 PEPMASS=620.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 444.9795 Da; putative annotation: N/A; putative formula: C17H11N5O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328401 SCANS=6862 59.012402 114.0 74.0233 143.0 75.007103 53.0 85.027901 229.0 85.197998 45.0 95.012398 134.0 95.807602 40.0 97.277603 52.0 99.007004 67.0 103.0019 81.0 110.939201 210.0 113.022598 999.0 153.9366 40.0 172.423706 46.0 175.022903 367.0 182.136795 41.0 192.064606 140.0 193.049393 66.0 217.001205 58.0 219.533096 60.0 273.004913 53.0 286.970703 468.0 288.370514 42.0 322.94809 751.0 374.984009 48.0 538.004517 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328402 PEPMASS=645.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 318.1674 Da; putative annotation: N/A; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328402 SCANS=6863 51.430698 47.0 54.665298 58.0 55.567001 62.0 58.016998 60.0 58.775501 58.0 59.013199 59.0 62.486599 54.0 62.830898 57.0 64.209 61.0 75.651802 64.0 82.108498 72.0 83.049797 266.0 89.0243 79.0 90.685097 64.0 91.911903 133.0 91.914902 137.0 93.495697 61.0 100.779297 66.0 103.979202 69.0 108.268097 66.0 109.029404 152.0 112.985603 216.0 117.7939 69.0 121.029404 390.0 125.024399 86.0 138.609604 81.0 147.044998 118.0 151.202896 80.0 165.055496 70.0 169.014496 149.0 173.509506 64.0 179.071106 92.0 180.753494 63.0 205.086899 999.0 205.156601 77.0 206.090393 175.0 217.895996 70.0 219.914093 67.0 225.785797 75.0 290.472107 82.0 311.452789 74.0 327.123291 937.0 328.127197 265.0 376.053406 72.0 494.517487 95.0 563.706177 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328403 PEPMASS=815.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate (delta mass: 408.2399 Da; putative annotation: N/A; putative formula: C19H33N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8504:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328403 SCANS=6864 116.015198 12.0 121.067596 56.0 150.272293 14.0 152.917603 12.0 163.115707 10.0 165.124405 11.0 177.129593 13.0 229.161407 18.0 243.165207 12.0 255.164093 23.0 261.173706 14.0 273.183502 72.0 295.015411 13.0 297.15799 10.0 303.196289 298.0 347.190613 21.0 363.020386 16.0 363.216614 163.0 385.102112 12.0 389.166595 13.0 405.188904 12.0 407.208099 999.0 408.210114 68.0 408.258911 11.0 409.187592 17.0 765.365784 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328404 PEPMASS=525.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 376.1727 Da; putative annotation: N/A; putative formula: C22H24N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328404 SCANS=6865 57.034599 135.0 59.013901 999.0 68.995697 84.0 69.034599 52.0 71.013901 612.0 73.029503 189.0 81.034599 22.0 83.014 27.0 85.029602 69.0 85.065903 53.0 89.018997 30.0 89.024498 739.0 89.029602 22.0 91.459602 94.0 97.029602 85.0 99.008797 100.0 100.9338 45.0 101.024498 213.0 112.985703 54.0 113.024597 73.0 115.040001 34.0 119.034897 50.0 124.548698 20.0 125.024498 203.0 131.034805 111.0 133.050797 21.0 137.024506 23.0 143.0354 32.0 146.037506 24.0 149.0457 224.0 151.061493 65.0 161.0457 23.0 161.061005 42.0 165.091705 98.0 175.061005 21.0 179.056396 54.0 179.107803 62.0 182.059296 36.0 183.102905 73.0 185.1185 198.0 191.056107 83.0 207.102402 31.0 219.794006 23.0 225.113098 20.0 233.067093 137.0 293.088898 127.0 295.104492 38.0 313.113892 133.0 323.729706 22.0 450.035706 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328405 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 126.1046 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S6:scan:3846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328405 SCANS=6866 57.0331 87.0 59.012299 42.0 61.986801 22.0 71.012398 14.0 84.020203 20.0 85.0009 20.0 85.028 999.0 85.052902 28.0 103.002098 19.0 111.007301 38.0 129.018097 164.0 143.1064 32.0 147.028702 165.0 173.008102 47.0 191.018906 852.0 191.1008 14.0 192.023102 16.0 209.029495 29.0 317.123505 26.0 335.135101 270.0 335.222198 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328406 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 205.0592 Da; putative annotation: N/A; putative formula: C8H15NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328406 SCANS=6867 41.001701 15.0 41.999298 22.0 43.0182 15.0 44.994598 55.0 55.017399 15.0 59.011002 314.0 71.010597 383.0 73.026199 554.0 79.016998 15.0 81.034798 79.0 83.013901 125.0 85.027397 46.0 87.004601 37.0 89.021797 889.0 95.012001 30.0 97.026703 437.0 99.041603 22.0 100.718597 15.0 101.022003 999.0 107.033096 15.0 113.023499 172.0 115.035896 118.0 119.0298 242.0 125.021797 77.0 131.029007 67.0 143.037292 177.0 149.040695 48.0 161.041 395.0 179.053207 314.0 221.066696 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328407 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328407 SCANS=6868 59.009998 999.0 60.018299 89.0 61.990799 103.0 71.009804 310.0 72.988098 89.0 83.010696 89.0 85.028 103.0 87.003998 89.0 89.023903 901.0 95.011497 89.0 101.023102 207.0 113.021896 207.0 119.032799 413.0 140.664307 89.0 143.020996 89.0 149.015503 103.0 159.008102 89.0 161.036606 207.0 167.0811 89.0 176.982498 89.0 179.043198 89.0 185.002502 89.0 202.994904 89.0 210.136993 89.0 218.972 103.0 221.069107 207.0 233.041595 89.0 262.973389 89.0 265.937714 89.0 277.052399 89.0 281.253204 89.0 286.909698 89.0 296.039093 89.0 296.927307 89.0 301.009705 89.0 383.101501 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328408 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ISOCITRIC ACID (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C3H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:5970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328408 SCANS=6869 57.032902 28.0 71.012199 24.0 72.991402 40.0 73.028198 11.0 83.012299 23.0 84.020103 12.0 85.027802 388.0 85.033096 10.0 92.188698 12.0 96.958603 25.0 99.007103 21.0 101.022797 36.0 111.007202 999.0 117.017899 31.0 119.048698 18.0 123.0438 17.0 129.017807 153.0 147.028397 19.0 151.038696 109.0 154.997101 190.0 155.008606 16.0 163.038696 22.0 173.007996 302.0 173.023102 12.0 191.0186 245.0 195.028702 14.0 205.034195 114.0 223.045105 193.0 233.302902 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328409 PEPMASS=788.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 609.497 Da; putative annotation: N/A; putative formula: C36H67NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:7790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328409 SCANS=6870 59.0126 931.0 60.591999 108.0 61.810001 114.0 64.513702 121.0 67.302696 107.0 67.371902 110.0 69.402298 838.0 71.012398 472.0 76.029099 134.0 89.023003 313.0 96.780197 337.0 101.022797 157.0 104.203598 119.0 115.317299 110.0 119.033302 157.0 120.495598 120.0 120.504501 119.0 179.054504 206.0 210.011505 124.0 231.252106 134.0 374.289703 183.0 562.482422 437.0 580.49292 124.0 640.431396 130.0 742.548096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328410 PEPMASS=611.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.3859 Da; putative annotation: N/A; putative formula: C27H52N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:5330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328410 SCANS=6871 51.883999 20.0 59.012402 127.0 61.987202 23.0 65.164398 22.0 68.638397 24.0 71.012497 49.0 72.157097 28.0 75.007301 64.0 76.489197 22.0 85.028099 242.0 85.6045 24.0 87.007401 44.0 92.659698 62.0 95.012604 49.0 99.0075 137.0 103.002602 47.0 113.023201 999.0 113.030899 51.0 117.017998 25.0 129.018204 32.0 175.024704 203.0 210.8629 34.0 229.560196 24.0 243.7827 28.0 279.2341 475.0 310.059113 31.0 412.249908 37.0 435.350006 526.0 611.391479 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328411 PEPMASS=645.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 470.3423 Da; putative annotation: N/A; putative formula: C27H50O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328411 SCANS=6872 52.1469 15.0 52.1497 40.0 59.012402 25.0 71.012604 27.0 75.007301 19.0 85.028397 80.0 95.012398 30.0 99.007698 27.0 103.002197 29.0 113.023102 298.0 117.0177 15.0 175.023499 90.0 469.336395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328412 PEPMASS=733.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 406.1834 Da; putative annotation: N/A; putative formula: C16H26N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328412 SCANS=6873 50.964699 13.0 58.266602 15.0 59.012901 19.0 65.220802 13.0 67.418503 13.0 71.013 18.0 71.601196 13.0 73.202103 14.0 83.049698 265.0 90.579002 13.0 91.914803 19.0 99.0084 81.0 101.0242 47.0 109.029404 63.0 112.985603 21.0 121.029297 282.0 122.032898 23.0 125.0243 34.0 126.027199 14.0 147.0448 102.0 159.803101 14.0 169.014099 144.0 170.017502 19.0 179.071503 59.0 181.123093 86.0 199.133698 16.0 205.086807 732.0 206.090393 110.0 207.102905 38.0 211.024506 86.0 223.133896 18.0 225.113205 289.0 226.117096 29.0 227.129898 17.0 243.123596 793.0 244.126999 134.0 260.678711 16.0 267.123901 63.0 271.045898 91.0 285.133301 73.0 286.137512 25.0 287.33609 15.0 313.055908 28.0 313.073303 16.0 327.123688 999.0 328.127197 211.0 345.155701 58.0 385.255615 16.0 400.786591 18.0 503.963715 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328413 PEPMASS=317.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328413 SCANS=6874 83.013802 29.0 95.013901 20.0 97.029602 17.0 108.021599 14.0 109.029503 18.0 112.985703 216.0 121.029503 16.0 123.008904 22.0 124.016701 48.0 138.032303 219.0 139.040207 30.0 147.909393 17.0 147.919006 18.0 147.928696 17.0 147.938004 12.0 151.004303 11.0 165.019302 67.0 166.027206 745.0 166.035706 12.0 180.973297 18.0 181.050705 999.0 181.059998 22.0 181.064499 16.0 202.078796 197.0 202.095795 52.0 202.100601 29.0 273.076813 16.0 299.092499 41.0 317.102905 14.0 317.139801 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328414 PEPMASS=486.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328414 SCANS=6875 71.013702 28.0 73.029404 13.0 83.050201 68.0 85.029404 13.0 89.024399 28.0 101.024399 51.0 103.0401 30.0 109.029602 28.0 111.045197 156.0 113.024498 20.0 119.035004 20.0 121.029602 13.0 123.045197 233.0 125.024498 45.0 137.024506 83.0 143.035004 11.0 155.035004 229.0 161.045593 101.0 163.061203 69.0 173.045593 39.0 247.082397 17.0 273.098114 19.0 285.098114 57.0 307.103607 115.0 317.088013 59.0 423.1297 999.0 441.139587 17.0 441.176788 199.0 469.135315 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328415 PEPMASS=486.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 63.4556 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run806:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328415 SCANS=6876 83.050201 56.0 96.960098 52.0 109.029602 24.0 111.045197 135.0 113.024498 15.0 121.029701 11.0 123.045197 227.0 137.024506 77.0 155.035004 219.0 161.045593 91.0 173.045502 40.0 173.502808 12.0 202.078796 20.0 202.095993 18.0 202.100494 11.0 265.010193 235.0 265.511688 250.0 266.009399 47.0 273.098114 19.0 285.098114 59.0 317.088013 56.0 353.103485 14.0 354.1073 13.0 423.129791 999.0 423.156189 12.0 469.135498 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328416 PEPMASS=270.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ala (delta mass: 111.031 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S3_W1:scan:2598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328416 SCANS=6877 87.059402 50.0 88.039299 192.0 112.051598 31.0 115.087997 95.0 131.082001 22.0 149.071503 24.0 159.077103 999.0 209.101196 134.0 226.115906 15.0 227.109604 118.0 270.107086 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328417 PEPMASS=703.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 360.1211 Da; putative annotation: N/A; putative formula: C19H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328417 SCANS=6878 54.493599 21.0 59.055901 22.0 59.455399 19.0 64.264603 19.0 73.010902 19.0 73.029198 22.0 119.708 23.0 154.979706 25.0 163.955399 24.0 235.457108 23.0 269.082886 52.0 271.098907 30.0 299.092194 264.0 304.555695 24.0 341.102692 31.0 343.118896 999.0 359.114014 552.0 408.759003 26.0 627.30658 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328418 PEPMASS=671.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 328.1305 Da; putative annotation: N/A; putative formula: C13H21N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328418 SCANS=6879 50.0369 17.0 56.496498 16.0 57.117001 16.0 58.282799 17.0 73.029099 57.0 243.067993 29.0 269.082886 64.0 271.097412 40.0 283.099701 30.0 327.12381 262.0 341.105713 72.0 343.118805 999.0 519.053772 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328419 PEPMASS=835.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 510.2955 Da; putative annotation: N/A; putative formula: C35H42OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328419 SCANS=6880 79.956802 33.0 119.050301 68.0 170.004501 12.0 183.011993 486.0 184.019806 12.0 197.027695 25.0 325.184296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328420 PEPMASS=689.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 346.1259 Da; putative annotation: N/A; putative formula: C15H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328420 SCANS=6881 59.014099 800.0 71.014099 409.0 73.030197 67.0 85.0298 119.0 89.024696 450.0 101.024902 278.0 105.640602 55.0 112.572601 77.0 113.024902 390.0 115.356796 69.0 116.929199 173.0 119.035698 183.0 151.026306 68.0 176.794693 56.0 227.083099 340.0 242.107101 999.0 257.130188 579.0 286.099396 92.0 286.890015 59.0 301.120911 333.0 313.957214 55.0 345.109802 266.0 397.142914 96.0 429.174805 64.0 460.157196 72.0 490.1651 183.0 537.214783 175.0 581.208618 105.0 613.233582 103.0 625.191284 78.0 629.354675 225.0 647.366028 427.0 657.224304 99.0 689.254028 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328421 PEPMASS=860.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 681.5902 Da; putative annotation: N/A; putative formula: C41H79NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328421 SCANS=6882 50.508999 202.0 53.445599 196.0 55.2672 219.0 56.1138 245.0 57.9286 218.0 59.012299 576.0 67.710197 289.0 71.012199 632.0 79.618797 243.0 89.022797 999.0 101.022797 573.0 112.984299 461.0 113.022903 478.0 179.054001 349.0 202.338104 284.0 327.415314 295.0 410.364899 739.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328422 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_B7_n:scan:24 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328422 SCANS=6883 52.2616 10.0 59.961601 12.0 63.555302 11.0 66.033501 36.0 71.030899 12.0 83.950996 12.0 92.049202 11.0 96.960098 17.0 106.9888 18.0 110.023499 315.0 111.027397 14.0 115.416901 10.0 119.238602 11.0 129.054596 22.0 134.059998 22.0 135.044205 14.0 136.039398 53.0 140.950104 19.0 149.982407 14.0 150.055099 31.0 150.914597 38.0 150.979004 61.0 151.374496 13.0 152.894196 16.0 152.903305 15.0 163.026703 202.0 168.9254 23.0 173.502594 12.0 174.422501 12.0 178.050201 999.0 179.053406 77.0 181.037292 14.0 196.060898 189.0 196.068893 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328423 PEPMASS=150.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-1H-imidazole-5-carboxamide (delta mass: 24.0112 Da; putative annotation: N/A; putative formula: CN2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_6_T10_NEG:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328423 SCANS=6884 55.351501 21.0 65.997803 30.0 65.998299 31.0 65.998802 23.0 66.005898 38.0 66.006401 23.0 66.007401 31.0 66.007896 122.0 66.0084 303.0 66.008904 496.0 66.009399 559.0 66.010002 386.0 66.010498 203.0 66.011002 60.0 90.008598 25.0 90.009399 32.0 90.010201 31.0 107.035103 32.0 107.036102 44.0 107.037201 41.0 107.0382 27.0 108.020599 25.0 121.014801 27.0 121.015999 30.0 121.017303 24.0 126.0271 41.0 126.028503 112.0 126.0298 188.0 126.031197 215.0 126.032501 148.0 126.033798 77.0 133.010803 97.0 133.012207 362.0 133.013702 690.0 133.015106 999.0 133.016602 891.0 133.018005 549.0 133.019501 237.0 133.020905 70.0 133.0224 24.0 150.036301 23.0 150.037994 101.0 150.039795 208.0 150.041504 317.0 150.043198 300.0 150.044998 187.0 150.046707 84.0 150.048492 22.0 150.053696 37.0 150.055496 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328424 PEPMASS=1001.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 826.3996 Da; putative annotation: N/A; putative formula: C55H50N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:9356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328424 SCANS=6885 71.012199 171.0 72.991402 446.0 84.327599 76.0 85.027901 292.0 85.918098 66.0 86.7789 68.0 95.012703 116.0 103.002098 133.0 105.018097 114.0 113.023003 999.0 121.447998 82.0 124.179497 86.0 126.765297 73.0 131.034195 77.0 161.007507 242.0 175.024094 256.0 193.034698 997.0 446.812286 120.0 756.197388 83.0 839.402283 450.0 965.177673 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328425 PEPMASS=393.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arcyriaflavin A (delta mass: 69.0772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:164_p6_0min_VC_UR_Claudia_r1_DDA_NEG:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328425 SCANS=6886 120.253502 34.0 122.041801 18.0 129.044006 20.0 129.054306 26.0 129.061996 37.0 129.080307 40.0 129.090103 19.0 129.105392 24.0 129.137802 44.0 129.163895 21.0 129.173706 19.0 143.111801 28.0 191.872696 50.0 192.775497 36.0 192.789597 36.0 192.8125 34.0 192.872803 21.0 192.889893 27.0 192.909607 37.0 192.939804 23.0 192.998001 28.0 193.0383 28.0 193.072296 21.0 199.740601 22.0 200.607193 39.0 207.769302 28.0 221.117706 19.0 239.6754 27.0 249.111603 20.0 262.957703 39.0 265.109589 39.0 279.122101 25.0 280.094513 288.0 283.852112 98.0 307.851501 28.0 308.126099 235.0 313.109314 39.0 318.710388 19.0 318.820587 33.0 318.865601 25.0 318.954102 19.0 324.084198 999.0 341.318115 36.0 341.425507 109.0 341.532013 28.0 343.457611 34.0 349.164703 48.0 353.398804 22.0 363.143005 27.0 375.144806 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328426 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E10:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328426 SCANS=6887 57.033901 71.0 59.013199 999.0 71.013298 153.0 72.9925 59.0 83.050003 68.0 85.029099 91.0 87.0084 117.0 89.024101 673.0 95.049896 52.0 97.029198 64.0 99.044899 53.0 101.0243 79.0 107.050301 46.0 108.021599 142.0 109.029404 273.0 109.065697 58.0 111.045097 53.0 112.985802 50.0 113.0243 74.0 115.039803 81.0 121.029297 72.0 123.045403 118.0 125.060799 58.0 137.0242 84.0 137.060806 47.0 137.097198 73.0 139.040298 48.0 151.039703 54.0 152.011505 255.0 153.019302 315.0 153.055603 79.0 163.076599 60.0 163.1129 48.0 165.018494 60.0 181.0504 112.0 181.087097 69.0 181.122696 60.0 189.055603 168.0 193.084305 63.0 195.066101 70.0 195.1008 73.0 197.118195 100.0 207.103104 49.0 225.077805 49.0 225.113403 90.0 233.046402 44.0 251.056305 48.0 269.068695 113.0 269.102997 255.0 269.139801 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328427 PEPMASS=312.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.0844 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D113_NEG:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328427 SCANS=6888 71.013298 131.0 72.992401 21.0 75.008202 167.0 83.0131 11.0 85.0289 443.0 87.008202 119.0 89.023697 36.0 95.010201 12.0 95.013298 178.0 99.008202 228.0 103.002899 34.0 111.007896 18.0 113.023804 670.0 115.002998 49.0 117.0186 91.0 129.0186 66.0 134.060394 13.0 136.076004 999.0 157.013199 28.0 160.060394 22.0 173.472595 23.0 175.024094 77.0 294.097198 36.0 312.107605 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328428 PEPMASS=350.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 191.0257 Da; putative annotation: N/A; putative formula: C7H13NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328428 SCANS=6889 59.013 22.0 61.987598 38.0 79.956902 70.0 94.029404 33.0 109.029198 27.0 115.054802 43.0 117.034897 25.0 124.016502 10.0 130.042297 58.0 131.0504 174.0 133.029404 22.0 135.045197 35.0 141.034302 39.0 145.029694 78.0 146.037506 100.0 158.037292 80.0 159.045197 831.0 160.048599 91.0 161.060699 11.0 187.0401 205.0 188.047195 84.0 270.113586 999.0 271.117004 206.0 271.144501 11.0 315.193604 21.0 350.071014 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328429 PEPMASS=331.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.0346 Da; putative annotation: N/A; putative formula: C7H9O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_83NEG:scan:5232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328429 SCANS=6890 51.8862 16.0 64.037697 18.0 67.062202 15.0 70.450798 16.0 70.966003 17.0 71.014 77.0 75.009003 110.0 85.0299 481.0 87.009102 73.0 87.824997 17.0 89.025101 17.0 92.665901 16.0 95.014297 204.0 96.960503 23.0 98.074799 20.0 99.0093 186.0 103.003998 41.0 104.929398 21.0 113.025002 812.0 115.004204 38.0 117.019798 45.0 129.020004 62.0 137.029205 17.0 140.250702 16.0 153.901398 16.0 155.027802 999.0 175.025696 106.0 181.111893 18.0 189.431 18.0 272.169891 19.0 275.519409 20.0 287.129913 16.0 313.049896 22.0 331.061188 208.0 331.079895 21.0 331.215393 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328430 PEPMASS=269.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 59.0062 Da; putative annotation: N/A; putative formula: H2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328430 SCANS=6891 46.501999 14.0 49.788601 20.0 56.3629 19.0 68.764503 17.0 74.623802 14.0 81.7966 19.0 95.099197 19.0 98.925903 15.0 102.751503 15.0 104.681702 20.0 106.113602 15.0 124.598297 15.0 127.677002 18.0 127.996696 18.0 139.021194 13.0 140.1884 15.0 142.062698 13.0 146.482407 15.0 147.085999 19.0 169.061707 21.0 181.066406 36.0 182.040405 34.0 188.284103 16.0 193.827499 18.0 194.970596 13.0 195.046005 81.0 196.0448 54.0 197.061203 386.0 198.070206 55.0 205.123993 18.0 205.394699 13.0 207.136597 33.0 208.043304 16.0 210.035797 999.0 211.034302 118.0 223.040207 31.0 224.041702 69.0 224.310394 17.0 224.387207 17.0 224.4599 16.0 224.946106 29.0 225.057693 653.0 225.752594 13.0 226.061707 144.0 238.1465 17.0 241.960495 13.0 248.669998 16.0 254.027206 77.0 268.037201 16.0 269.041901 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328431 PEPMASS=549.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 271.9492 Da; putative annotation: N/A; putative formula: C7H12OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328431 SCANS=6892 53.562801 22.0 56.353298 19.0 57.333599 21.0 58.920601 19.0 63.009499 18.0 65.271896 20.0 68.833 20.0 84.990501 82.0 99.7005 21.0 107.050201 43.0 109.477303 21.0 112.985603 999.0 121.029404 221.0 127.112701 378.0 129.128403 30.0 134.037292 728.0 146.119095 21.0 147.008606 46.0 150.394699 22.0 197.115707 46.0 205.159698 26.0 233.154404 61.0 259.623688 23.0 277.144409 217.0 279.175415 22.0 289.929504 24.0 317.218506 26.0 338.497803 26.0 455.449799 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328432 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0111_1:scan:3959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328432 SCANS=6893 55.523701 11.0 55.525299 11.0 58.0285 16.0 59.012501 165.0 71.012497 56.0 87.0075 19.0 89.023102 27.0 100.039101 32.0 101.023003 20.0 112.984299 55.0 113.023102 16.0 114.054802 184.0 115.002403 12.0 126.054703 39.0 130.049698 88.0 132.011307 90.0 138.054901 34.0 142.997192 15.0 156.065399 84.0 161.008102 10.0 162.076004 13.0 172.060699 13.0 173.999496 13.0 180.086899 17.0 199.9991 35.0 204.086899 12.0 221.908096 13.0 222.097702 999.0 223.101395 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328433 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 274.1202 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328433 SCANS=6894 53.1926 44.0 54.4743 33.0 55.203098 37.0 55.577999 39.0 57.033001 58.0 59.012402 293.0 59.0149 42.0 62.962601 137.0 67.851196 45.0 69.774597 49.0 71.012398 336.0 72.991402 283.0 75.007301 99.0 77.9701 45.0 78.957497 380.0 80.973198 242.0 85.028 658.0 87.007301 99.0 89.022797 117.0 91.793404 71.0 95.012604 131.0 99.007301 80.0 101.023201 54.0 103.002296 80.0 113.015198 75.0 113.023003 999.0 115.002403 108.0 125.389503 49.0 129.018295 70.0 133.013107 116.0 175.023895 201.0 215.895203 49.0 320.602509 51.0 355.169006 136.0 381.15451 155.0 385.178314 342.0 449.148499 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328434 PEPMASS=574.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 395.3619 Da; putative annotation: N/A; putative formula: C22H45N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328434 SCANS=6895 59.014 47.0 59.020599 157.0 71.015404 138.0 87.0112 29.0 88.018204 29.0 89.026001 999.0 90.028603 39.0 90.035202 79.0 101.024803 401.0 113.024696 446.0 119.037003 663.0 120.038399 46.0 131.034897 94.0 143.035202 270.0 144.039398 25.0 149.041397 25.0 150.051605 100.0 159.032898 78.0 161.047302 493.0 179.055298 328.0 179.071396 27.0 180.054398 82.0 275.196014 136.0 279.2341 120.0 280.229492 69.0 281.261414 103.0 293.201508 105.0 293.220703 105.0 304.260315 268.0 311.218414 36.0 454.868988 262.0 574.337524 147.0 574.39917 344.0 574.424316 589.0 574.445801 565.0 574.478821 246.0 574.512512 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328435 PEPMASS=334.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 57.7581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0123:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328435 SCANS=6896 78.918297 117.0 80.916298 206.0 80.964798 15.0 85.028999 50.0 107.049896 42.0 121.029404 159.0 127.112701 241.0 129.128693 21.0 134.037292 520.0 135.045197 22.0 147.008896 41.0 167.107193 14.0 203.144394 11.0 205.160095 30.0 227.201797 16.0 231.175598 20.0 233.154999 72.0 247.206207 15.0 249.186203 21.0 259.170013 11.0 261.184998 13.0 270.853088 22.0 273.190887 10.0 273.222412 48.0 277.144592 999.0 290.912415 54.0 291.196594 37.0 291.233093 133.0 317.212006 70.0 334.772614 11.0 334.888489 101.0 335.155396 35.0 335.185791 64.0 335.222992 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328436 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.044 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:11168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328436 SCANS=6897 40.283401 115.0 59.014099 552.0 62.445202 125.0 71.014503 177.0 89.024399 494.0 101.024399 179.0 113.025299 184.0 119.035599 232.0 168.028397 222.0 179.055801 230.0 183.012695 235.0 188.911301 114.0 282.961792 118.0 290.986908 242.0 310.995392 328.0 311.100098 526.0 311.169891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328437 PEPMASS=413.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 76.0507 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:4452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328437 SCANS=6898 118.030701 40.0 119.033897 19.0 124.023102 35.0 125.026398 22.0 151.010696 78.0 152.018707 359.0 153.022003 214.0 219.060806 29.0 220.064896 49.0 247.0569 49.0 248.059998 98.0 292.114288 15.0 293.117798 53.0 336.104614 188.0 337.10791 999.0 369.132996 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328438 PEPMASS=1399.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 711.4808 Da; putative annotation: N/A; putative formula: C53H61N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328438 SCANS=6899 76.499298 12.0 78.959 24.0 140.011795 38.0 152.996201 19.0 196.037094 29.0 241.2164 14.0 253.217407 999.0 254.220993 36.0 255.233002 333.0 281.247986 13.0 452.278595 20.0 688.492126 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328439 PEPMASS=361.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C8H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328439 SCANS=6900 81.034302 76.0 97.029297 24.0 99.044899 50.0 108.021599 21.0 109.029297 781.0 111.0084 13.0 127.039803 939.0 127.044197 13.0 143.034607 14.0 145.050095 12.0 171.029602 999.0 173.455093 16.0 173.4646 18.0 189.040207 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328440 PEPMASS=621.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.3821 Da; putative annotation: N/A; putative formula: C30H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096914_n:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328440 SCANS=6901 53.202202 303.0 54.004902 331.0 54.5695 297.0 59.012299 999.0 63.065399 325.0 71.012299 661.0 80.048302 359.0 89.023003 972.0 101.023201 529.0 104.496201 380.0 113.023201 580.0 119.0336 486.0 144.922806 447.0 161.045303 633.0 219.732697 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328441 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 344.1106 Da; putative annotation: N/A; putative formula: C15H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097050_n:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328441 SCANS=6902 51.693901 26.0 59.012402 502.0 71.008698 58.0 71.012299 621.0 77.521103 35.0 81.032799 43.0 85.027802 63.0 89.022903 999.0 96.616302 44.0 97.027603 62.0 101.022903 177.0 104.489502 31.0 113.023003 133.0 125.023102 413.0 131.033493 210.0 135.875397 32.0 138.030701 80.0 143.0336 57.0 149.044098 230.0 153.054703 145.0 158.554596 36.0 161.044998 42.0 169.012802 60.0 184.036697 130.0 192.378204 36.0 199.060593 127.0 217.628204 32.0 241.654694 35.0 274.334412 36.0 293.087799 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328442 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 162.0544 Da; putative annotation: TAGATOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:10724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328442 SCANS=6903 59.014099 915.0 60.656101 182.0 65.459297 192.0 71.014297 540.0 85.859398 177.0 85.961899 152.0 89.024696 952.0 96.960701 469.0 102.684898 161.0 107.738998 213.0 113.025299 149.0 114.936897 476.0 123.900299 191.0 131.035995 213.0 149.0466 370.0 183.013702 202.0 212.835297 999.0 243.231903 178.0 290.984192 170.0 310.99231 286.0 311.10791 274.0 311.163696 767.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328443 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 326.121 Da; putative annotation: Maltitol - 30.0 eV; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328443 SCANS=6904 52.5116 11.0 56.385899 12.0 59.0135 99.0 71.013702 106.0 85.029503 16.0 87.008598 20.0 88.159798 13.0 88.653099 15.0 88.658302 16.0 89.0243 331.0 91.170197 15.0 92.064499 27.0 101.024399 196.0 113.0243 95.0 117.876297 14.0 119.034698 188.0 125.024498 16.0 131.035004 32.0 143.034607 71.0 149.045593 27.0 157.0112 13.0 161.0457 160.0 179.055893 999.0 181.071899 27.0 190.762299 14.0 221.066498 323.0 281.087006 34.0 294.102905 16.0 341.11319 19.0 427.237488 16.0 505.177887 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328444 PEPMASS=551.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 372.1058 Da; putative annotation: Secologanoside; putative formula: C16H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328444 SCANS=6905 53.725399 41.0 59.012501 987.0 62.5331 46.0 64.366898 39.0 69.033203 481.0 71.012497 552.0 73.028198 80.0 83.012497 54.0 85.028099 183.0 87.0075 62.0 89.023003 295.0 95.048698 92.0 101.023102 275.0 101.363297 45.0 113.023003 258.0 113.715897 40.0 119.033501 125.0 121.0644 100.0 142.799393 53.0 143.0336 47.0 161.043304 63.0 165.054504 167.0 179.054993 220.0 183.065308 294.0 215.943893 43.0 221.065796 132.0 227.055405 136.0 364.2229 48.0 551.160828 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328445 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 162.0547 Da; putative annotation: Theophylline; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328445 SCANS=6906 121.028801 32.0 149.024597 228.0 164.047394 472.0 179.071396 183.0 193.015701 36.0 208.037506 246.0 223.061493 999.0 265.07019 13.0 385.111298 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328446 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 310.1419 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D10:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328446 SCANS=6907 52.770802 54.0 57.244999 49.0 59.013199 553.0 65.0168 55.0 70.651901 61.0 71.013199 605.0 72.098999 56.0 72.992599 66.0 73.029099 76.0 80.673401 63.0 83.013298 69.0 85.007599 67.0 86.686897 67.0 89.024101 999.0 93.404198 60.0 93.519501 70.0 97.029198 140.0 99.008301 159.0 99.044998 116.0 101.024498 162.0 109.029297 169.0 113.024498 149.0 115.039902 135.0 123.044601 81.0 125.0243 473.0 125.097198 287.0 131.035095 172.0 137.024704 70.0 148.247803 69.0 149.045303 81.0 165.092102 373.0 169.087494 480.0 170.090607 83.0 179.035599 68.0 197.046097 152.0 203.071701 111.0 205.049698 85.0 219.354202 71.0 224.396194 67.0 233.066193 340.0 233.896606 61.0 239.055298 145.0 245.082108 228.0 289.072205 787.0 293.089508 112.0 301.066803 64.0 327.145813 207.0 445.234711 70.0 456.352509 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328447 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 223.1101 Da; putative annotation: N/A; putative formula: C14H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:3755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328447 SCANS=6908 71.012901 17.0 71.013496 20.0 71.014 17.0 72.991402 22.0 72.991997 47.0 72.992599 73.0 72.993202 70.0 72.993797 43.0 72.9944 19.0 75.004501 18.0 75.005898 19.0 75.006599 45.0 75.007202 134.0 75.007797 263.0 75.0084 399.0 75.009003 386.0 75.009598 241.0 75.010201 106.0 75.010902 19.0 89.024002 17.0 89.024803 17.0 115.9207 15.0 117.017403 27.0 117.0186 46.0 117.019798 48.0 117.021004 31.0 135.022705 15.0 135.0242 43.0 135.025696 149.0 135.0271 446.0 135.028595 766.0 135.030106 999.0 135.031601 780.0 135.033096 456.0 135.034607 150.0 135.036102 36.0 138.002304 16.0 139.010193 15.0 140.016693 18.0 140.018204 19.0 167.020401 18.0 167.022507 17.0 182.020203 18.0 182.022507 68.0 182.024796 147.0 182.0271 231.0 182.029495 237.0 182.031799 154.0 182.034103 75.0 182.036499 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328448 PEPMASS=377.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Zanamivir (delta mass: 45.9968 Da; putative annotation: N/A; putative formula: CH3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328448 SCANS=6909 50.201 24.0 54.501999 24.0 59.508801 28.0 67.408798 24.0 76.418098 34.0 86.025299 32.0 109.029404 31.0 123.045097 42.0 149.394302 31.0 164.072906 34.0 167.226196 32.0 168.067001 89.0 172.077393 44.0 180.067093 53.0 193.641098 30.0 208.061493 840.0 225.077103 43.0 257.094788 63.0 271.098602 38.0 277.121094 59.0 301.109314 112.0 304.322296 34.0 315.09021 47.0 315.135101 309.0 331.118805 999.0 333.139801 40.0 347.12149 33.0 359.124786 107.0 359.206085 36.0 377.086395 89.0 377.124786 99.0 377.163696 206.0 377.219086 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328449 PEPMASS=1089.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Iridin (delta mass: 568.1354 Da; putative annotation: N/A; putative formula: C36H26O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_GE8_01_3047:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328449 SCANS=6910 162.026398 12.0 207.064102 12.0 257.005402 13.0 285.980194 17.0 286.008698 52.0 300.025085 35.0 301.02829 40.0 301.061707 12.0 313.011108 17.0 314.008789 17.0 328.031189 40.0 329.031494 247.0 343.045502 200.0 343.628998 10.0 344.055389 262.0 345.060486 27.0 354.189514 11.0 357.064911 14.0 359.076996 999.0 360.077606 26.0 396.041992 13.0 401.072296 24.0 402.087097 20.0 491.097809 12.0 506.110291 54.0 521.128601 293.0 521.1875 11.0 522.131714 12.0 567.133728 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328450 PEPMASS=1632.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347392-02!(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 545.2891 Da; putative annotation: N/A; putative formula: C32H39N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3143:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328450 SCANS=6911 71.014503 13.0 72.994797 31.0 85.028603 62.0 89.022797 22.0 101.023201 56.0 103.003403 62.0 113.023499 209.0 114.0271 10.0 114.996696 12.0 131.032501 77.0 133.014297 60.0 157.010696 36.0 163.025406 17.0 175.024902 64.0 193.034103 999.0 194.037399 68.0 518.574524 15.0 911.442871 23.0 1087.492554 572.0 1088.505005 319.0 1089.492676 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328451 PEPMASS=229.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-5-Hydroxylysine (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_E1-E12_NEG:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328451 SCANS=6912 60.3941 16.0 84.045303 17.0 84.102997 15.0 87.953201 16.0 96.121498 20.0 97.029099 22.0 97.040703 32.0 101.3302 18.0 101.706596 17.0 102.056099 64.0 102.370598 16.0 114.056099 24.0 114.893097 15.0 115.087196 295.0 119.323799 16.0 120.025497 16.0 121.224503 15.0 125.072197 96.0 128.511993 17.0 141.067307 141.0 143.081894 260.0 159.077896 66.0 161.092499 999.0 162.096802 37.0 172.849197 17.0 173.520905 130.0 177.845093 16.0 206.048401 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328452 PEPMASS=315.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ser (delta mass: 97.9757 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328452 SCANS=6913 59.0144 35.0 73.041298 18.0 74.025002 43.0 126.093697 24.0 129.103104 38.0 130.086899 229.0 139.087494 29.0 143.118393 251.0 155.080994 21.0 155.119202 159.0 156.983398 18.0 169.097305 46.0 173.015198 23.0 173.093506 211.0 187.108994 999.0 217.001297 100.0 217.119598 817.0 315.080109 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328453 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 234.0742 Da; putative annotation: N/A; putative formula: C12H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328453 SCANS=6914 55.775398 150.0 59.012798 369.0 61.987301 999.0 71.013 350.0 88.637199 143.0 89.023201 721.0 89.472702 129.0 94.028603 425.0 94.659698 128.0 98.616302 154.0 101.023499 500.0 113.023598 278.0 114.8228 173.0 119.033897 259.0 131.034103 202.0 133.049805 204.0 161.045105 216.0 221.488297 212.0 223.107895 671.0 253.064896 137.0 253.092697 716.0 385.128906 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328454 PEPMASS=286.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 111.96 Da; putative annotation: N/A; putative formula: C4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:3724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328454 SCANS=6915 44.998199 26.0 57.037998 56.0 59.016399 107.0 67.018997 10.0 71.0158 211.0 72.994698 33.0 74.9645 93.0 75.010498 85.0 83.016403 103.0 85.032501 253.0 87.008598 46.0 89.028503 46.0 95.018402 179.0 99.011398 383.0 103.003403 12.0 110.945099 999.0 113.029999 529.0 115.007004 54.0 117.023102 178.0 171.067596 64.0 175.032303 175.0 286.983704 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328455 PEPMASS=390.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 180.0868 Da; putative annotation: N/A; putative formula: C5H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328455 SCANS=6916 57.974602 26.0 59.015099 30.0 68.995598 157.0 112.986 123.0 123.032204 56.0 128.016296 54.0 129.021393 13.0 129.101105 32.0 130.087296 18.0 134.022507 13.0 135.030197 56.0 139.027603 33.0 140.036102 33.0 147.044403 12.0 149.045898 21.0 149.058594 21.0 158.010193 12.0 164.070206 31.0 167.076797 22.0 173.030106 78.0 173.045303 22.0 174.090195 13.0 182.115997 15.0 184.010696 15.0 189.009094 23.0 190.987396 378.0 192.102097 999.0 192.993103 31.0 210.113403 433.0 211.121597 25.0 217.0224 152.0 254.115601 16.0 286.026611 107.0 346.179199 94.0 390.240295 167.0 390.248596 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328456 PEPMASS=465.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 180.9212 Da; putative annotation: N/A; putative formula: C5H-1N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_T:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328456 SCANS=6917 51.985199 14.0 63.9618 98.0 64.969803 82.0 78.9589 20.0 89.023903 16.0 96.9599 28.0 105.475098 20.0 123.561501 17.0 139.993805 87.0 141.001907 497.0 142.004898 31.0 153.503799 18.0 164.074905 140.0 198.059601 483.0 199.063095 26.0 240.107101 98.0 261.016205 41.0 272.995087 31.0 280.984894 36.0 281.021698 20.0 284.0961 999.0 285.100311 201.0 290.404907 20.0 300.989594 122.0 301.023102 25.0 320.997986 33.0 321.034393 22.0 322.002014 23.0 341.004303 30.0 465.306702 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328457 PEPMASS=384.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.1044 Da; putative annotation: N/A; putative formula: C11H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328457 SCANS=6918 50.406898 35.0 53.8414 34.0 59.0131 182.0 71.0131 62.0 75.008102 95.0 85.029198 413.0 85.258301 39.0 86.016998 43.0 93.034103 88.0 95.013603 176.0 96.959801 643.0 99.008499 88.0 112.985603 422.0 113.024498 999.0 117.019501 68.0 129.019394 73.0 136.909698 66.0 159.821701 49.0 160.040298 82.0 172.991394 490.0 175.024704 73.0 180.912796 277.0 188.986404 287.0 193.074905 301.0 204.0298 68.0 205.305893 46.0 206.977203 47.0 208.098007 355.0 231.354797 45.0 248.900299 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328458 PEPMASS=595.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1055 Da; putative annotation: N/A; putative formula: C15H25N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328458 SCANS=6919 57.033901 19.0 59.013199 99.0 71.013298 47.0 75.008202 47.0 85.029099 341.0 87.0084 20.0 89.024002 16.0 95.013603 146.0 99.008598 92.0 103.003601 64.0 113.024498 982.0 114.027702 20.0 115.0037 18.0 117.019402 40.0 121.029503 999.0 122.032799 29.0 129.019394 30.0 157.014297 13.0 175.024796 325.0 297.061615 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328459 PEPMASS=221.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 132.0053 Da; putative annotation: N/A; putative formula: C4H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328459 SCANS=6920 58.004398 55.0 59.012199 999.0 71.012199 421.0 72.991501 32.0 73.027901 11.0 89.022797 709.0 117.017899 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328460 PEPMASS=313.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 164.0247 Da; putative annotation: N/A; putative formula: C6H13O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328460 SCANS=6921 58.006001 107.0 59.011002 70.0 59.013901 999.0 69.195396 54.0 71.0103 72.0 71.014 888.0 71.911301 65.0 72.993202 99.0 73.245201 61.0 83.6399 70.0 85.029503 198.0 89.024696 800.0 100.0625 55.0 101.024696 467.0 113.0242 125.0 119.034897 278.0 131.035294 113.0 149.045502 205.0 151.061401 83.0 161.045197 95.0 163.061295 232.0 179.050903 124.0 181.066803 424.0 184.999603 100.0 299.727203 62.0 313.069214 386.0 313.121185 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328461 PEPMASS=348.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 43.9911 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:DOMstd_neg2:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328461 SCANS=6922 75.0662 23.0 77.585197 31.0 78.918098 23.0 80.916801 42.0 83.013298 25.0 83.0494 25.0 85.125099 22.0 102.874397 27.0 106.2967 25.0 126.905296 53.0 133.456299 27.0 163.010803 27.0 217.160599 37.0 229.161606 63.0 233.156494 30.0 243.175201 32.0 245.157593 40.0 259.172089 29.0 261.186615 92.0 261.223907 83.0 268.933685 522.0 269.157196 28.0 273.151001 43.0 273.187195 78.0 285.11319 36.0 287.167999 53.0 287.202515 90.0 298.507111 30.0 304.910797 586.0 305.085999 302.0 305.145294 63.0 305.177612 110.0 305.213593 271.0 312.924286 52.0 317.140411 54.0 317.176605 32.0 348.901215 201.0 349.087189 29.0 349.129089 118.0 349.166107 518.0 349.203613 999.0 349.238403 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328462 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328462 SCANS=6923 57.033798 15.0 59.0131 672.0 71.012901 127.0 83.013397 11.0 85.028603 21.0 89.024002 141.0 99.044601 75.0 101.0242 90.0 113.024399 54.0 119.034599 34.0 153.055603 10.0 165.128799 49.0 189.127594 17.0 207.138901 124.0 209.118393 311.0 225.150101 74.0 251.130005 56.0 269.140686 999.0 287.151886 10.0 449.199707 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328463 PEPMASS=1056.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 715.7485 Da; putative annotation: N/A; putative formula: C46H93N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328463 SCANS=6924 89.025597 18.0 97.029297 23.0 101.020401 32.0 119.034103 11.0 143.033707 80.0 161.044296 940.0 179.054703 277.0 263.081085 111.0 281.085999 30.0 323.108704 11.0 341.111786 999.0 342.117096 11.0 401.125702 34.0 623.201416 13.0 683.241699 126.0 684.233887 64.0 685.2453 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328464 PEPMASS=527.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:8744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328464 SCANS=6925 51.7752 108.0 59.069099 82.0 78.031097 110.0 84.6987 96.0 86.990303 110.0 91.914597 136.0 94.545799 113.0 97.433403 105.0 121.029297 291.0 125.0243 209.0 129.816299 109.0 135.045197 227.0 149.323593 115.0 153.092499 104.0 157.394608 104.0 163.040497 167.0 165.055603 835.0 169.014099 246.0 179.071396 999.0 254.792694 101.0 281.894104 119.0 311.129211 242.0 316.178711 125.0 329.140015 960.0 330.143097 310.0 339.743408 109.0 479.991791 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328465 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 382.1985 Da; putative annotation: N/A; putative formula: C24H32P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:10212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328465 SCANS=6926 57.620701 79.0 57.676102 81.0 58.624401 88.0 59.013 456.0 59.334 83.0 61.9874 143.0 63.835701 84.0 71.0131 518.0 72.497398 79.0 73.028801 151.0 85.028999 161.0 85.548103 81.0 89.023903 999.0 89.862602 81.0 90.141403 82.0 92.122704 81.0 101.024101 488.0 105.914803 85.0 110.384499 83.0 112.985397 121.0 113.024399 415.0 115.585999 90.0 115.920601 139.0 119.034897 288.0 125.0243 161.0 125.097 91.0 130.944397 193.0 131.034805 803.0 132.772095 84.0 142.338593 88.0 143.034897 117.0 149.045197 485.0 153.774902 97.0 160.493607 86.0 160.6035 92.0 161.045807 177.0 163.0401 293.0 179.056305 102.0 185.118896 96.0 191.056 455.0 207.329697 98.0 353.196808 228.0 405.440094 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328466 PEPMASS=510.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercitrin (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:9505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328466 SCANS=6927 57.614601 54.0 59.099602 59.0 61.987499 235.0 63.020302 54.0 67.842903 54.0 68.459702 63.0 70.230103 62.0 77.130997 67.0 97.685898 55.0 139.454193 67.0 141.328003 85.0 151.003601 145.0 169.014008 85.0 178.998505 111.0 207.270401 70.0 274.286499 77.0 300.0271 875.0 301.034912 999.0 302.039001 196.0 336.247711 70.0 415.006195 72.0 447.092987 626.0 448.096313 95.0 461.279114 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328467 PEPMASS=313.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0112 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097158_n:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328467 SCANS=6928 57.033001 15.0 59.012402 63.0 69.032799 16.0 83.0485 16.0 87.043404 21.0 93.032799 27.0 99.043602 14.0 120.346802 10.0 163.074799 28.0 185.115601 10.0 207.102402 39.0 209.001297 17.0 219.100403 12.0 224.082108 14.0 225.148193 13.0 247.109299 12.0 277.121796 29.0 295.134186 999.0 295.185608 24.0 313.072113 12.0 313.113007 21.0 313.142609 284.0 313.196899 82.0 313.23761 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328468 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenethyl rutinoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328468 SCANS=6929 58.005299 15.0 59.013199 301.0 71.013298 151.0 72.992699 28.0 73.0289 63.0 85.029297 34.0 87.0084 51.0 89.0242 162.0 101.024399 387.0 103.0401 177.0 113.024399 24.0 115.040298 16.0 119.035004 87.0 125.024399 21.0 127.040001 19.0 131.034805 58.0 143.035004 93.0 145.050598 49.0 163.061203 813.0 179.055801 12.0 205.071594 187.0 235.082397 17.0 265.092987 111.0 325.113312 38.0 429.176392 999.0 489.132812 13.0 489.197601 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328469 PEPMASS=491.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 150.0312 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RM_BESC-847-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run759:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328469 SCANS=6930 58.0056 29.0 59.013199 329.0 62.622002 26.0 71.013397 481.0 73.028999 59.0 81.034897 27.0 85.028999 62.0 87.008301 38.0 89.0242 626.0 95.013702 45.0 97.029503 63.0 101.024399 515.0 113.024498 258.0 115.039597 33.0 119.034897 430.0 121.029999 41.0 123.044998 29.0 125.024399 318.0 129.536301 24.0 131.034805 103.0 133.747406 24.0 135.008698 121.0 138.026703 27.0 143.035202 95.0 149.045502 70.0 152.011795 70.0 153.019104 98.0 161.045303 114.0 167.0345 123.0 179.056396 261.0 221.065903 221.0 263.077087 76.0 323.098114 999.0 421.205688 28.0 459.114502 442.0 491.082397 61.0 491.1409 753.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328470 PEPMASS=835.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 660.2206 Da; putative annotation: N/A; putative formula: C31H41N4O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328470 SCANS=6931 57.033901 24.0 59.013199 132.0 71.013298 53.0 72.992699 19.0 73.029099 11.0 75.008301 103.0 85.029198 379.0 87.008499 39.0 89.0242 26.0 95.013702 159.0 99.008698 144.0 103.0037 67.0 111.009201 11.0 113.024597 999.0 114.027901 17.0 115.003799 35.0 117.019501 61.0 119.050201 33.0 121.029701 91.0 129.019501 53.0 135.045303 23.0 157.014297 19.0 175.024902 228.0 241.087204 147.0 417.119202 481.0 418.122589 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328471 PEPMASS=875.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:7144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328471 SCANS=6932 71.919502 15.0 141.016602 21.0 152.995895 14.0 255.233002 42.0 283.242096 23.0 327.232513 156.0 483.270691 16.0 793.503784 999.0 801.626099 25.0 807.497314 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328472 PEPMASS=772.626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 593.5695 Da; putative annotation: N/A; putative formula: C30H67N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328472 SCANS=6933 59.012501 308.0 71.012497 187.0 71.789398 12.0 87.0075 28.0 89.023102 509.0 95.012802 12.0 101.023201 300.0 113.023399 148.0 119.033997 245.0 131.034103 41.0 143.034103 80.0 149.0448 33.0 161.0448 86.0 179.055405 226.0 255.231903 13.0 281.247314 122.0 282.251587 23.0 283.263 43.0 284.266205 15.0 307.262695 40.0 308.266388 57.0 309.276215 58.0 310.282104 47.0 311.28421 21.0 327.233093 12.0 327.289001 27.0 592.566528 309.0 610.575378 59.0 772.632507 999.0 773.010071 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328473 PEPMASS=549.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 400.0774 Da; putative annotation: N/A; putative formula: C17H24N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096920_n:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328473 SCANS=6934 59.009701 31.0 59.012402 447.0 71.008698 34.0 71.012299 412.0 72.001404 21.0 72.9916 29.0 73.027901 58.0 75.007103 19.0 85.028 35.0 87.007401 114.0 89.022903 999.0 99.007401 51.0 101.022903 365.0 113.023102 188.0 115.418098 20.0 119.033401 121.0 123.007301 144.0 125.022301 22.0 129.018005 29.0 131.0336 611.0 138.030807 380.0 139.038696 60.0 143.033493 42.0 149.044296 729.0 153.054901 23.0 161.044495 34.0 179.034103 22.0 179.054901 72.0 182.021896 37.0 183.028595 38.0 191.055298 502.0 197.045105 147.0 207.340607 23.0 219.026703 148.0 235.993103 32.0 237.038406 52.0 239.056396 29.0 251.018097 60.0 251.077896 47.0 281.028015 32.0 298.866608 21.0 310.178802 24.0 325.094391 27.0 327.072815 30.0 341.089813 41.0 399.147308 31.0 419.54129 29.0 481.135315 59.0 503.118408 339.0 503.25351 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328474 PEPMASS=410.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Amino-4-hydroxy-1-(4-methoxybenzyl)-2(1H)-pyrimidinone (delta mass: 164.0543 Da; putative annotation: N/A; putative formula: C3H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:15202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328474 SCANS=6935 202.062897 11.0 203.065399 12.0 215.034698 100.0 216.037903 141.0 217.040207 44.0 230.058304 344.0 231.0616 528.0 232.063904 164.0 233.066406 17.0 245.081894 570.0 246.085297 999.0 247.087601 319.0 248.090302 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328475 PEPMASS=267.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328475 SCANS=6936 53.594299 10.0 57.2439 10.0 57.575001 10.0 75.060699 13.0 77.6894 11.0 85.064301 58.0 85.069901 12.0 87.148598 15.0 102.291298 13.0 105.783897 12.0 115.075104 12.0 122.036201 16.0 123.0438 157.0 128.739304 14.0 137.022598 21.0 144.480499 13.0 146.987198 16.0 150.031006 111.0 151.038895 663.0 151.0513 25.0 158.630905 12.0 167.007401 12.0 182.986893 12.0 267.066315 36.0 267.123505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328476 PEPMASS=239.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 32.0257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328476 SCANS=6937 87.043701 106.0 121.028397 17.0 133.028397 41.0 134.035904 45.0 135.043793 674.0 136.015305 38.0 137.023193 74.0 139.038406 22.0 148.051895 24.0 151.038895 12.0 161.023193 130.0 163.0755 25.0 178.025803 22.0 179.033905 185.0 193.049698 49.0 207.065399 999.0 208.069 12.0 239.092194 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328477 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 76.0157 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_11:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328477 SCANS=6938 134.060593 53.0 147.031799 92.0 150.091202 14.0 162.020096 106.0 162.055405 999.0 167.082108 15.0 194.082596 24.0 206.045395 103.0 225.675903 17.0 238.035904 25.0 238.072403 158.0 238.106094 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328478 PEPMASS=496.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 321.2482 Da; putative annotation: N/A; putative formula: C20H35NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_4:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328478 SCANS=6939 52.547298 10.0 55.140598 22.0 55.247898 17.0 55.250599 14.0 57.033401 19.0 59.012798 94.0 71.012703 71.0 72.991798 27.0 75.007599 109.0 85.028397 302.0 87.0019 10.0 87.007301 57.0 89.023102 35.0 95.012703 106.0 99.007599 171.0 101.023697 12.0 103.002701 75.0 111.007301 16.0 111.927498 10.0 112.999901 13.0 113.0233 999.0 113.0308 16.0 113.041901 13.0 115.002296 46.0 117.018303 84.0 124.005898 12.0 129.018295 62.0 139.002106 16.0 157.013199 36.0 162.0224 15.0 175.023697 367.0 216.988998 22.0 259.206512 37.0 277.217712 16.0 284.998413 12.0 302.600311 14.0 303.196289 242.0 319.227997 17.0 320.18689 12.0 321.20639 889.0 321.295593 11.0 435.237396 15.0 446.087402 10.0 479.225586 18.0 495.253296 17.0 496.199585 20.0 496.2724 782.0 496.360199 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328479 PEPMASS=180.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 43.0162 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328479 SCANS=6940 71.631798 102.0 72.007599 132.0 77.013 256.0 81.044601 132.0 82.028397 250.0 83.023804 127.0 83.344704 106.0 84.0075 169.0 91.028503 192.0 94.028099 171.0 95.023697 603.0 96.007698 337.0 98.023399 268.0 107.023697 119.0 108.044296 197.0 109.039398 999.0 110.023399 499.0 111.018898 165.0 113.033997 125.0 117.373703 103.0 123.018997 167.0 125.034599 283.0 126.018501 167.0 135.018402 163.0 137.034393 381.0 138.029495 196.0 153.0298 393.0 162.029495 129.0 180.041 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328480 PEPMASS=885.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 706.3772 Da; putative annotation: N/A; putative formula: C32H54N10O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:13121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328480 SCANS=6941 51.852798 77.0 59.012901 650.0 61.393902 71.0 62.314301 79.0 62.6343 72.0 65.805603 83.0 67.210098 82.0 69.208298 87.0 71.0131 650.0 73.387199 80.0 75.495598 81.0 79.271103 78.0 86.586998 84.0 89.023903 999.0 96.4534 90.0 99.139198 81.0 101.024101 713.0 113.0243 420.0 119.034897 109.0 125.0242 223.0 127.728798 98.0 131.035004 118.0 143.0345 88.0 154.381302 95.0 161.0457 230.0 171.102905 198.0 179.056107 254.0 188.603806 100.0 209.409698 86.0 219.535004 88.0 235.082306 137.0 251.165604 173.0 253.093201 331.0 268.391205 92.0 275.201202 173.0 279.233093 347.0 291.195801 98.0 293.212097 806.0 293.989288 100.0 294.215393 172.0 309.207611 236.0 327.218109 344.0 330.4599 121.0 334.577209 104.0 341.169312 100.0 413.403992 98.0 451.144012 114.0 559.190186 116.0 611.004822 104.0 675.925598 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328481 PEPMASS=440.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 276.0999 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328481 SCANS=6942 136.007706 999.0 137.009903 427.0 163.018906 753.0 164.018097 899.0 276.088715 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328482 PEPMASS=539.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 346.2151 Da; putative annotation: N/A; putative formula: C14H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC10:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328482 SCANS=6943 56.597401 22.0 58.310101 19.0 59.012299 223.0 59.014702 23.0 59.918598 40.0 64.696701 18.0 71.012199 179.0 72.9916 276.0 73.027901 127.0 75.007004 26.0 83.469803 19.0 85.027901 210.0 85.420998 20.0 87.007301 94.0 89.022903 155.0 91.273903 26.0 91.904701 28.0 91.911797 21.0 95.012398 33.0 99.664803 26.0 100.978798 27.0 101.023102 149.0 103.001999 166.0 113.023003 464.0 121.500504 25.0 131.033798 56.0 133.013107 30.0 157.013306 47.0 161.060196 33.0 162.067001 45.0 163.022995 26.0 175.023605 53.0 193.035004 554.0 275.236298 23.0 539.250183 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328483 PEPMASS=537.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 344.2001 Da; putative annotation: N/A; putative formula: C22H24N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T4_neg_1:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328483 SCANS=6944 57.033501 156.0 59.012798 402.0 71.013 423.0 72.992302 382.0 73.028503 209.0 75.007698 371.0 78.917702 89.0 79.956398 91.0 80.964203 91.0 83.049202 94.0 85.028603 424.0 87.007698 267.0 87.044098 85.0 89.0233 236.0 95.049103 81.0 97.028297 69.0 97.064903 106.0 99.043999 119.0 101.023598 115.0 101.059898 79.0 103.002197 118.0 109.028603 80.0 109.0644 109.0 111.044403 112.0 113.023499 627.0 113.0597 85.0 115.038803 84.0 115.9198 107.0 116.927597 253.0 117.018303 71.0 123.0448 121.0 123.080803 70.0 125.059998 91.0 126.903999 113.0 127.039597 95.0 131.033798 123.0 137.060501 74.0 139.076004 79.0 149.096207 70.0 151.076096 119.0 175.024506 71.0 193.035202 317.0 199.042801 386.0 217.121902 75.0 220.389694 207.0 331.192688 150.0 449.259705 101.0 490.011597 73.0 537.236328 999.0 537.340088 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328484 PEPMASS=639.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tiliroside (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:10185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328484 SCANS=6945 104.803703 11.0 145.029404 28.0 151.003006 33.0 173.537903 189.0 173.555893 27.0 229.050995 21.0 241.051193 11.0 257.045105 36.0 284.031586 43.0 285.039886 999.0 286.043213 76.0 307.081299 17.0 447.089691 12.0 593.129517 326.0 594.13562 42.0 639.326294 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328485 PEPMASS=512.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 337.1318 Da; putative annotation: N/A; putative formula: C13H27N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_86NEG:scan:3856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328485 SCANS=6946 51.953701 20.0 60.2062 19.0 71.013901 82.0 71.294403 21.0 75.008797 73.0 76.586304 19.0 85.0299 376.0 87.008904 62.0 95.014297 146.0 99.0093 133.0 103.003998 34.0 113.025002 736.0 117.019699 54.0 129.019806 53.0 157.015106 28.0 175.026001 131.0 186.715805 20.0 202.424393 22.0 206.6064 22.0 210.255997 22.0 243.068207 23.0 260.105286 21.0 306.078796 300.0 310.639893 22.0 321.1026 329.0 336.126007 378.0 348.0065 26.0 382.02179 29.0 427.223907 22.0 512.159485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328486 PEPMASS=642.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid (delta mass: 385.1502 Da; putative annotation: N/A; putative formula: C14H28NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3027:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328486 SCANS=6947 87.009598 10.0 99.814003 13.0 103.932297 10.0 125.199799 14.0 127.113403 20.0 153.129303 195.0 155.145203 62.0 169.123306 110.0 171.140701 125.0 195.138306 781.0 196.147797 54.0 196.173706 65.0 208.996994 15.0 213.146103 34.0 257.138794 999.0 258.141205 62.0 258.170105 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328487 PEPMASS=275.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328487 SCANS=6948 54.548599 36.0 67.280602 37.0 75.007401 331.0 77.198097 37.0 78.421898 36.0 78.957497 98.0 83.5019 48.0 84.134903 46.0 85.028099 46.0 87.007103 63.0 88.046501 43.0 96.607002 42.0 96.958702 112.0 99.0075 89.0 103.726799 48.0 129.018097 236.0 177.039093 73.0 195.0504 999.0 224.024002 45.0 256.895294 90.0 274.881409 157.0 275.009094 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328488 PEPMASS=660.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 448.1708 Da; putative annotation: N/A; putative formula: C27H28O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328488 SCANS=6949 79.956802 26.0 80.964996 25.0 212.002197 999.0 213.005295 18.0 213.9991 20.0 446.990601 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328489 PEPMASS=591.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 440.1834 Da; putative annotation: N/A; putative formula: C20H33N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328489 SCANS=6950 59.0131 608.0 66.949898 79.0 71.013298 384.0 73.0289 120.0 78.976501 68.0 81.268997 73.0 85.029297 96.0 89.024101 999.0 99.008904 314.0 101.0243 366.0 113.024597 112.0 119.035004 129.0 122.826698 75.0 131.035202 196.0 133.051102 311.0 141.387604 66.0 149.046097 263.0 165.441406 83.0 178.861801 77.0 191.056793 155.0 193.297501 68.0 279.139404 120.0 306.222198 77.0 333.151306 88.0 357.289001 75.0 496.109802 107.0 586.288086 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328490 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328490 SCANS=6951 51.162701 13.0 57.033501 16.0 59.012699 26.0 64.873497 13.0 71.012703 41.0 71.628098 15.0 74.989799 54.0 79.054497 18.0 80.463501 14.0 81.074203 14.0 83.023903 14.0 84.416901 15.0 85.028702 14.0 87.007797 55.0 91.032898 13.0 93.000298 25.0 93.033401 48.0 99.007599 31.0 101.304802 14.0 103.802002 14.0 106.041199 79.0 107.049301 690.0 110.983101 18.0 113.023201 22.0 121.028603 37.0 123.043999 39.0 126.902199 18.0 129.018402 115.0 134.036499 24.0 135.044098 144.0 149.008896 37.0 149.023193 78.0 151.039093 999.0 151.375198 13.0 154.973007 20.0 155.635193 13.0 159.028793 28.0 163.296707 14.0 164.046906 36.0 165.018204 17.0 168.8797 14.0 172.652405 14.0 177.018204 17.0 177.0401 31.0 179.033798 90.0 194.903305 17.0 208.037292 33.0 218.096497 14.0 220.559906 17.0 223.027603 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328491 PEPMASS=584.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 375.1226 Da; putative annotation: N/A; putative formula: C14H17N9O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328491 SCANS=6952 57.033501 115.0 60.2952 56.0 67.832703 57.0 71.052696 57.0 79.675797 47.0 85.028397 792.0 100.094002 55.0 103.265099 53.0 114.664703 50.0 118.332298 60.0 129.018295 166.0 133.428802 59.0 140.733704 54.0 147.029099 171.0 167.508896 60.0 191.018799 688.0 209.029694 999.0 224.826294 63.0 303.505707 286.0 305.029388 62.0 348.134796 149.0 374.114685 72.0 392.124603 87.0 423.010315 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328492 PEPMASS=493.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)methyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 45.9515 Da; putative annotation: N/A; putative formula: H-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328492 SCANS=6953 50.019699 11.0 59.012798 67.0 59.484402 12.0 63.667599 12.0 71.012802 174.0 73.028397 61.0 77.620598 13.0 79.6716 12.0 80.8722 14.0 81.290398 13.0 83.012901 18.0 85.028397 65.0 86.991699 14.0 87.895401 12.0 89.0233 100.0 96.959 30.0 97.028297 16.0 99.007797 33.0 101.0233 215.0 109.698402 12.0 113.0233 140.0 131.033997 26.0 131.689499 16.0 143.033905 26.0 143.098801 15.0 149.044601 46.0 149.630905 15.0 159.029007 59.0 161.044495 386.0 162.452805 13.0 209.704407 14.0 213.906006 17.0 216.749893 42.0 231.792999 14.0 256.997406 24.0 289.108612 15.0 291.034088 13.0 303.51059 29.0 315.180695 999.0 392.821991 15.0 447.222687 946.0 474.243011 13.0 493.1745 398.0 493.221405 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328493 PEPMASS=413.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 222.0062 Da; putative annotation: N/A; putative formula: C4H6N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328493 SCANS=6954 57.0336 97.0 64.292397 77.0 70.453598 82.0 75.098801 75.0 85.028503 999.0 91.555801 79.0 95.1483 92.0 105.035004 83.0 113.650497 77.0 117.514198 79.0 122.601997 99.0 129.018204 162.0 147.029099 242.0 186.282898 92.0 190.9935 107.0 191.019196 838.0 191.055405 166.0 213.001602 491.0 216.7845 184.0 231.011795 219.0 234.983307 129.0 251.040405 180.0 303.500793 153.0 375.069885 415.0 377.048889 227.0 383.494202 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328494 PEPMASS=367.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0783 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328494 SCANS=6955 57.034199 22.0 59.013599 110.0 68.833504 10.0 71.013702 67.0 72.992798 17.0 73.029198 12.0 75.008698 110.0 85.024498 16.0 85.029404 275.0 87.0084 43.0 89.0242 38.0 95.013702 115.0 99.008698 100.0 103.003502 88.0 111.008698 10.0 113.024399 999.0 113.030899 11.0 113.032898 12.0 115.003403 33.0 117.018997 78.0 129.019394 63.0 134.037003 31.0 157.014099 34.0 173.045105 78.0 175.024704 203.0 179.393097 10.0 191.035004 271.0 191.056305 12.0 191.071304 428.0 193.0327 17.0 193.0504 308.0 205.581894 11.0 367.103394 356.0 367.150696 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328495 PEPMASS=348.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 173.1496 Da; putative annotation: N/A; putative formula: C4H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328495 SCANS=6956 54.4258 51.0 54.7519 55.0 58.1269 62.0 59.013599 112.0 67.574402 67.0 68.074699 53.0 71.013702 104.0 85.029602 417.0 86.0326 226.0 87.008797 59.0 92.064499 113.0 95.013802 75.0 99.008598 104.0 113.0243 999.0 114.027603 375.0 129.018997 125.0 159.780396 85.0 171.139206 446.0 172.142303 512.0 175.024902 119.0 193.036499 95.0 225.991302 66.0 311.471497 73.0 347.933594 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328496 PEPMASS=634.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 328.0717 Da; putative annotation: N/A; putative formula: C15H21O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328496 SCANS=6957 126.091103 20.0 130.085999 60.0 147.080093 13.0 149.095901 680.0 155.106598 12.0 171.101501 31.0 177.091202 21.0 209.117706 21.0 262.181213 83.0 306.171112 999.0 327.217987 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328497 PEPMASS=264.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Theophyline (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:4829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328497 SCANS=6958 53.985199 67.0 61.9879 737.0 65.693001 69.0 65.998001 162.0 70.454399 65.0 79.017303 179.0 85.705803 74.0 90.3125 76.0 93.099701 81.0 94.041 252.0 122.036102 722.0 135.007401 167.0 135.031204 172.0 164.021805 113.0 164.034103 999.0 179.057404 278.0 212.112198 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328498 PEPMASS=388.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 213.0514 Da; putative annotation: N/A; putative formula: C4H12N3O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328498 SCANS=6959 70.427498 13.0 71.014 34.0 72.993301 11.0 75.009102 32.0 78.718002 11.0 85.027397 17.0 85.029999 242.0 86.033401 58.0 87.009201 28.0 89.051804 11.0 95.014503 122.0 96.0177 22.0 99.009201 79.0 100.012398 13.0 103.004204 26.0 110.9562 14.0 113.0252 496.0 114.028603 152.0 115.004204 22.0 117.019997 31.0 129.020004 20.0 147.630493 13.0 150.864197 11.0 163.705704 11.0 175.026093 76.0 176.029297 52.0 211.041702 482.0 212.045105 999.0 237.777695 13.0 274.51181 13.0 351.433411 13.0 388.079407 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328499 PEPMASS=286.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 82.001 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328499 SCANS=6960 59.012402 37.0 72.991501 19.0 74.023201 91.0 85.027802 15.0 110.939102 21.0 113.022797 27.0 116.048698 23.0 124.005699 13.0 142.064407 16.0 158.059296 132.0 180.040802 20.0 183.911194 13.0 186.053894 55.0 204.064606 999.0 205.068207 41.0 207.911102 34.0 225.922394 33.0 226.046799 265.0 243.933304 16.0 267.933014 14.0 285.940887 12.0 286.067108 38.0 286.163696 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328500 PEPMASS=374.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 178.0347 Da; putative annotation: N/A; putative formula: C4H10N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328500 SCANS=6961 105.032997 17.0 133.028305 231.0 134.036102 18.0 135.044098 68.0 137.023193 18.0 161.023193 16.0 177.0186 88.0 178.026093 33.0 179.034302 94.0 196.068802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328501 PEPMASS=397.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328501 SCANS=6962 149.059692 20.0 161.059906 16.0 175.038803 37.0 187.039505 11.0 273.149292 55.0 283.061798 15.0 299.128693 24.0 317.139099 999.0 397.095795 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328502 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 418.1252 Da; putative annotation: N/A; putative formula: C25H24O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328502 SCANS=6963 55.358101 108.0 59.012402 784.0 70.278702 98.0 71.012299 556.0 75.694099 109.0 87.494499 109.0 89.022903 999.0 93.803596 138.0 99.007301 192.0 99.043701 156.0 101.022697 237.0 107.164299 125.0 112.693703 127.0 113.0233 208.0 121.028099 194.0 121.500702 126.0 125.023102 532.0 125.095901 190.0 125.237297 124.0 131.033905 253.0 131.727295 133.0 136.015305 195.0 149.044098 169.0 150.030899 173.0 151.039093 180.0 157.085907 734.0 165.054901 472.0 171.102203 254.0 174.955902 143.0 195.064606 245.0 199.742905 126.0 201.112701 234.0 213.057602 144.0 227.071396 442.0 233.064896 603.0 237.855392 143.0 264.848694 140.0 293.087097 833.0 396.220612 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328503 PEPMASS=775.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 584.0999 Da; putative annotation: N/A; putative formula: C39H21O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:5269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328503 SCANS=6964 57.033001 32.0 59.012199 59.0 66.398102 28.0 70.224602 21.0 70.475601 25.0 71.012299 69.0 71.872803 23.0 82.560097 23.0 84.019798 29.0 85.027901 704.0 87.007301 44.0 89.022697 66.0 91.329002 23.0 92.187401 51.0 92.192902 57.0 96.958603 107.0 99.818001 28.0 101.022797 72.0 103.687302 23.0 110.174797 25.0 113.023102 39.0 121.028297 45.0 122.035698 38.0 129.0177 78.0 133.012405 27.0 137.0233 82.0 139.038895 52.0 147.028198 137.0 148.874802 27.0 149.022797 84.0 154.025894 30.0 178.026199 45.0 179.033401 42.0 189.054199 45.0 191.018906 554.0 194.0215 36.0 209.0103 61.0 209.029602 999.0 241.001099 157.0 259.01239 35.0 323.134186 241.0 341.089813 45.0 370.054688 47.0 390.728485 34.0 403.092194 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328504 PEPMASS=871.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 704.2321 Da; putative annotation: N/A; putative formula: C48H36N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328504 SCANS=6965 61.9869 61.0 81.033096 63.0 83.012398 28.0 92.176804 12.0 93.033203 56.0 112.984299 13.0 119.049004 75.0 123.0439 260.0 124.047501 14.0 125.023201 140.0 129.974701 12.0 135.044006 10.0 149.0233 22.0 151.003006 24.0 167.033997 795.0 168.037292 48.0 174.954895 22.0 179.034103 98.0 189.054901 17.0 191.034393 12.0 191.945496 43.0 229.086197 11.0 273.076996 999.0 274.080292 127.0 435.129608 168.0 436.133392 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328505 PEPMASS=597.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 270.0866 Da; putative annotation: N/A; putative formula: C12H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328505 SCANS=6966 57.033901 14.0 59.013199 45.0 71.013199 33.0 83.049797 322.0 84.053101 16.0 85.029099 17.0 89.024002 25.0 91.913696 26.0 95.049797 14.0 101.0606 84.0 109.029404 121.0 112.985703 10.0 113.024597 18.0 115.076302 61.0 121.025002 15.0 121.029503 421.0 122.032799 22.0 143.071396 34.0 147.045105 113.0 161.060806 15.0 179.071198 90.0 180.074905 18.0 205.086899 999.0 206.090195 113.0 217.087204 22.0 285.039093 11.0 286.043213 14.0 325.1073 11.0 327.123688 939.0 328.126892 212.0 329.129608 12.0 459.166199 36.0 561.234619 126.0 562.237183 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328506 PEPMASS=653.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.2045 Da; putative annotation: N/A; putative formula: C18H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328506 SCANS=6967 56.221901 69.0 65.055801 69.0 79.473 58.0 83.049599 394.0 83.996902 68.0 85.813004 69.0 91.912399 96.0 91.914703 118.0 98.372902 70.0 99.553802 76.0 121.029198 424.0 130.586502 69.0 136.754501 65.0 158.750107 74.0 169.014206 108.0 172.394897 78.0 189.092499 187.0 201.113403 261.0 205.086807 682.0 256.791412 88.0 262.346588 71.0 276.40799 78.0 311.128998 999.0 312.13269 139.0 325.269897 89.0 341.140686 96.0 348.249512 76.0 355.120209 75.0 501.390106 77.0 598.210327 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328507 PEPMASS=661.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.2875 Da; putative annotation: N/A; putative formula: C26H42O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:12041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328507 SCANS=6968 53.543999 62.0 54.162102 55.0 54.2388 54.0 54.986198 69.0 58.641998 57.0 59.013199 699.0 61.796299 66.0 65.7575 65.0 68.561798 66.0 71.013298 813.0 72.424797 62.0 73.028999 189.0 75.7239 60.0 83.013397 140.0 85.029099 245.0 87.008499 134.0 89.024101 999.0 95.013603 72.0 99.008598 82.0 101.0243 645.0 112.985703 297.0 113.0243 556.0 116.7929 66.0 118.238701 86.0 119.035004 232.0 131.034897 152.0 131.8078 67.0 143.034698 106.0 145.309097 71.0 149.045502 124.0 157.555893 69.0 165.128494 151.0 179.055893 204.0 184.166504 76.0 191.055893 117.0 205.087799 70.0 209.756805 80.0 291.158295 70.0 291.196411 794.0 292.199585 178.0 305.549286 88.0 341.108307 116.0 344.720795 70.0 483.296997 170.0 484.298492 136.0 582.404175 89.0 590.066406 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328508 PEPMASS=653.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 326.0995 Da; putative annotation: N/A; putative formula: C11H26N2OP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:10414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328508 SCANS=6969 51.721199 104.0 51.831699 126.0 54.703701 134.0 64.574097 118.0 71.925201 134.0 72.991798 134.0 75.151802 125.0 83.049698 242.0 88.270401 140.0 88.9515 168.0 90.618599 127.0 94.821503 131.0 99.827904 156.0 113.319397 155.0 115.345398 154.0 121.029404 191.0 136.180298 164.0 165.055695 539.0 169.014206 544.0 175.039093 210.0 195.066101 643.0 201.878601 149.0 203.071503 174.0 205.087097 596.0 260.424591 145.0 300.999207 193.0 302.004395 198.0 327.123108 999.0 355.23819 173.0 365.568909 157.0 457.009888 158.0 551.924622 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328509 PEPMASS=847.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 424.1928 Da; putative annotation: N/A; putative formula: C23H36OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8262:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328509 SCANS=6970 89.027199 77.0 99.006897 12.0 101.025803 65.0 113.023804 29.0 119.036903 35.0 125.031197 22.0 131.033493 33.0 143.035599 19.0 149.044601 333.0 161.049103 44.0 179.054504 48.0 191.058395 145.0 191.130905 15.0 221.066605 94.0 248.689697 25.0 251.076202 108.0 275.079102 34.0 293.088715 15.0 422.161285 24.0 423.188385 999.0 423.343811 10.0 424.189697 126.0 425.184814 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328510 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 356.147 Da; putative annotation: N/A; putative formula: C17H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E4:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328510 SCANS=6971 53.280102 49.0 59.013302 521.0 59.237202 45.0 71.013397 455.0 71.873001 56.0 81.500702 53.0 82.637703 55.0 85.029198 88.0 89.0242 999.0 101.024399 184.0 101.632896 62.0 111.2929 61.0 113.025002 104.0 118.924301 533.0 125.024597 383.0 131.035095 256.0 149.045807 271.0 165.092804 153.0 180.686905 74.0 189.240601 57.0 211.098099 67.0 293.088104 268.0 392.246185 60.0 407.373688 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328511 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyisovanillic acid (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run107:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328511 SCANS=6972 71.013702 13.0 93.034599 45.0 101.024399 13.0 113.024498 11.0 123.008904 22.0 124.016602 75.0 125.024399 11.0 137.024506 789.0 137.030304 12.0 137.033997 14.0 137.060898 169.0 138.032303 27.0 138.056107 27.0 139.0401 69.0 139.059402 20.0 147.921906 12.0 161.045593 80.0 165.019302 18.0 165.055801 12.0 166.998505 21.0 168.0065 209.0 183.029907 999.0 202.078796 140.0 202.095901 25.0 202.100601 17.0 280.983185 19.0 299.077301 424.0 299.113586 106.0 301.112305 47.0 330.059509 13.0 345.082794 487.0 345.119202 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328512 PEPMASS=404.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 225.0397 Da; putative annotation: N/A; putative formula: C9H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_41_05:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328512 SCANS=6973 52.844101 31.0 53.338501 27.0 59.012001 464.0 67.483803 237.0 70.616997 26.0 71.0121 387.0 71.584396 24.0 87.007202 44.0 87.2547 27.0 89.022903 925.0 97.028099 31.0 100.039001 645.0 101.023003 435.0 101.137001 28.0 113.023201 391.0 113.613602 32.0 113.617897 29.0 115.038902 51.0 119.033699 249.0 128.034195 999.0 131.033905 49.0 142.049896 216.0 143.033997 176.0 149.044296 41.0 158.9935 29.0 161.044907 243.0 170.045197 163.0 179.055496 680.0 184.276093 31.0 188.055801 151.0 202.332901 28.0 221.066696 155.0 275.281891 30.0 306.502808 34.0 349.454102 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328513 PEPMASS=176.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 87.0683 Da; putative annotation: N/A; putative formula: C4H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328513 SCANS=6974 51.830101 19.0 55.018002 30.0 58.005001 25.0 59.012901 999.0 71.0131 216.0 71.831703 21.0 72.9925 51.0 73.0289 44.0 75.193199 22.0 82.952904 23.0 83.013298 27.0 83.339996 23.0 89.023804 183.0 97.407997 21.0 101.024399 165.0 106.0159 21.0 108.045197 50.0 113.224998 24.0 114.056099 62.0 119.0354 56.0 126.056 41.0 132.066299 40.0 140.516205 25.0 142.044601 23.0 158.080902 29.0 176.092499 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328514 PEPMASS=443.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 113.9942 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328514 SCANS=6975 62.640301 44.0 63.5201 35.0 67.368401 41.0 68.9944 240.0 79.956299 43.0 96.958801 113.0 109.028503 98.0 112.984398 999.0 121.028 54.0 137.470596 47.0 151.581894 45.0 179.035904 45.0 193.654602 50.0 207.102402 162.0 227.306198 56.0 313.902191 45.0 315.964294 42.0 327.125885 52.0 329.139801 587.0 391.812988 48.0 443.212097 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328515 PEPMASS=887.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 708.2275 Da; putative annotation: N/A; putative formula: C34H44O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328515 SCANS=6976 50.581299 21.0 51.087399 18.0 52.646599 19.0 52.760899 17.0 52.810699 16.0 55.0177 19.0 59.012501 945.0 60.034199 16.0 71.012497 794.0 73.028297 105.0 83.012703 37.0 85.028297 142.0 87.007301 70.0 89.023201 999.0 95.012703 54.0 97.028397 60.0 99.007301 46.0 101.023201 819.0 111.007301 25.0 113.015404 27.0 113.0233 477.0 119.033897 458.0 121.028801 23.0 125.0233 334.0 131.033997 225.0 133.694901 24.0 139.039505 25.0 143.034302 136.0 149.044495 23.0 159.028702 35.0 161.044693 296.0 179.055298 185.0 203.056503 32.0 221.066803 288.0 245.067001 40.0 263.080292 43.0 265.863892 21.0 305.306091 26.0 323.098785 106.0 340.095886 213.0 355.119293 451.0 408.469604 27.0 604.907227 27.0 605.023071 25.0 607.807983 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328516 PEPMASS=1436.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 1095.3191 Da; putative annotation: N/A; putative formula: C46H65N9O10S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328516 SCANS=6977 56.3843 315.0 59.012501 484.0 71.012497 505.0 81.327301 363.0 89.023102 999.0 93.3106 350.0 101.023102 771.0 117.329697 364.0 119.033501 851.0 125.023697 486.0 148.800003 467.0 152.210999 371.0 323.100891 592.0 394.924011 513.0 436.002686 430.0 460.457397 469.0 731.231384 422.0 1114.884033 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328517 PEPMASS=758.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 579.4874 Da; putative annotation: N/A; putative formula: C36H61N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:8746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328517 SCANS=6978 55.678299 108.0 59.0126 998.0 67.012901 98.0 69.387199 391.0 69.391502 294.0 71.012604 509.0 84.218201 108.0 89.0233 433.0 96.777397 234.0 101.023102 170.0 119.033501 188.0 170.866699 115.0 179.054596 201.0 182.088898 96.0 207.953201 102.0 225.222107 116.0 239.226501 109.0 243.8862 106.0 281.709412 106.0 293.097809 104.0 383.654785 113.0 427.494904 125.0 532.474976 590.0 550.485779 236.0 712.538025 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328518 PEPMASS=548.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 242.1515 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A5:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328518 SCANS=6979 51.964401 11.0 58.029499 79.0 61.153801 12.0 71.014297 12.0 71.967201 11.0 74.024696 219.0 75.523598 11.0 78.959 54.0 79.957397 29.0 82.0299 26.0 86.024803 84.0 86.990799 12.0 87.056396 27.0 97.040604 13.0 99.056503 181.0 99.170403 12.0 101.071999 21.0 102.056 22.0 108.911903 12.0 116.017502 18.0 124.007202 96.0 127.051598 19.0 128.0354 528.0 135.056702 48.0 141.0672 23.0 143.046295 594.0 145.061798 14.0 146.045395 54.0 153.067001 49.0 160.007294 159.0 166.098297 17.0 167.046295 24.0 167.081696 15.0 177.0336 89.0 179.046005 124.0 185.057495 19.0 192.076202 14.0 210.088196 110.0 254.0784 135.0 272.088715 255.0 288.068115 90.0 306.076691 999.0 316.676788 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328519 PEPMASS=487.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 310.2142 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B10:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328519 SCANS=6980 58.029598 104.0 68.995697 60.0 71.013802 18.0 74.024696 222.0 87.056297 12.0 97.040703 13.0 99.056396 131.0 100.004204 10.0 111.056198 12.0 112.985603 69.0 123.056396 12.0 123.081497 11.0 131.046204 32.0 143.046204 456.0 177.033997 999.0 281.150909 11.0 299.161499 10.0 453.261108 13.0 487.247986 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328520 PEPMASS=678.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 351.0229 Da; putative annotation: N/A; putative formula: C6H15N3O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:10793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328520 SCANS=6981 53.5709 87.0 59.013199 122.0 62.279598 91.0 73.660103 90.0 75.359703 103.0 77.2537 92.0 83.049797 159.0 83.945396 94.0 98.126404 104.0 107.758202 94.0 109.029503 107.0 111.439102 119.0 112.985397 169.0 115.920502 204.0 121.029404 299.0 130.944 135.0 144.009796 109.0 147.045303 115.0 163.003494 647.0 163.267502 105.0 169.014206 175.0 178.135101 121.0 179.071396 128.0 181.991699 96.0 187.097794 470.0 188.101105 118.0 205.086502 591.0 206.0905 155.0 206.993698 112.0 207.029495 135.0 209.009003 130.0 233.009399 123.0 256.0979 163.0 269.558685 112.0 300.027191 131.0 327.123901 999.0 328.127197 292.0 339.029205 106.0 350.66629 119.0 379.839813 126.0 384.986115 171.0 464.743591 128.0 496.328003 105.0 635.364624 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328521 PEPMASS=711.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 400.0956 Da; putative annotation: N/A; putative formula: C25H20OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328521 SCANS=6982 51.550201 62.0 56.824299 63.0 59.0131 75.0 66.481003 67.0 83.049698 276.0 89.500504 68.0 100.553398 68.0 101.060303 70.0 115.076103 92.0 115.635597 72.0 121.029404 287.0 124.4636 65.0 149.908707 68.0 169.014297 90.0 180.421799 67.0 189.092102 105.0 205.086807 589.0 218.993301 77.0 221.082001 83.0 225.042892 76.0 227.069595 108.0 232.001205 234.0 242.707901 69.0 243.028397 66.0 247.449097 90.0 251.019806 210.0 263.019714 324.0 263.835999 72.0 273.616302 70.0 300.027191 79.0 311.129089 999.0 312.132294 228.0 313.036194 97.0 327.123596 247.0 333.110413 623.0 334.114014 144.0 337.206085 75.0 347.251495 71.0 347.496185 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328522 PEPMASS=707.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 558.3035 Da; putative annotation: N/A; putative formula: C41H38N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:12072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328522 SCANS=6983 54.377899 106.0 56.4478 89.0 58.230598 105.0 59.013 542.0 62.918301 112.0 70.165802 113.0 71.0131 807.0 73.028702 182.0 75.065598 125.0 78.457497 101.0 85.029099 287.0 87.008301 155.0 87.149902 118.0 89.023903 854.0 101.0242 504.0 106.199898 114.0 110.899597 121.0 113.0242 287.0 124.016197 112.0 125.0242 231.0 131.034805 999.0 149.045303 501.0 191.055893 322.0 275.202209 468.0 293.212311 148.0 298.627502 136.0 414.737915 124.0 452.851715 132.0 532.917725 119.0 536.092712 135.0 569.295715 406.0 649.457275 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328523 PEPMASS=395.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 229.1061 Da; putative annotation: N/A; putative formula: C9H15N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_81:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328523 SCANS=6984 164.096298 500.0 166.088699 999.0 168.039597 236.0 183.114594 351.0 351.145386 261.0 352.152405 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328524 PEPMASS=686.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 507.2674 Da; putative annotation: N/A; putative formula: C36H33N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328524 SCANS=6985 59.012901 912.0 71.0131 754.0 71.4067 184.0 72.773804 166.0 73.441704 169.0 80.901199 153.0 85.028702 265.0 89.024101 600.0 91.604202 225.0 101.024002 627.0 108.917702 188.0 113.0242 244.0 119.035202 227.0 136.189697 182.0 179.057297 231.0 379.066193 223.0 423.849487 251.0 481.265594 267.0 643.318726 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328525 PEPMASS=841.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 662.2888 Da; putative annotation: N/A; putative formula: C42H46O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328525 SCANS=6986 50.382401 109.0 59.0131 672.0 59.499699 135.0 71.013199 580.0 89.024101 434.0 90.180298 139.0 91.891197 168.0 93.723099 133.0 98.306503 148.0 101.024399 258.0 105.452003 152.0 113.024696 410.0 119.035103 182.0 143.035599 192.0 145.434906 160.0 162.499298 151.0 174.537903 175.0 179.055801 237.0 221.0672 259.0 326.528412 170.0 509.066711 187.0 684.677612 165.0 805.374023 999.0 841.339111 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328526 PEPMASS=888.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 709.6235 Da; putative annotation: N/A; putative formula: C44H79N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328526 SCANS=6987 59.012402 999.0 63.143299 133.0 71.012299 460.0 85.5224 146.0 89.022697 729.0 98.360901 145.0 101.022903 531.0 106.389 164.0 113.023201 292.0 118.762901 191.0 119.033401 501.0 139.410995 139.0 139.874207 155.0 140.9953 129.0 143.168396 156.0 179.055603 218.0 186.227707 144.0 193.765106 159.0 303.315796 172.0 311.297211 238.0 438.395996 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328527 PEPMASS=654.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 329.3216 Da; putative annotation: N/A; putative formula: C22H39N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092330:H3-3:scan:3715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328527 SCANS=6988 183.011398 265.0 184.018707 54.0 216.009003 26.0 325.184204 999.0 326.187408 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328528 PEPMASS=411.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Usnic acid CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run51:scan:3408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328528 SCANS=6989 83.013802 27.0 173.498993 20.0 202.078796 70.0 202.095901 16.0 231.066406 40.0 259.061188 139.0 299.092407 28.0 301.071686 14.0 328.058899 228.0 343.082306 999.0 343.285492 45.0 365.064301 21.0 411.069885 87.0 411.27301 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328529 PEPMASS=903.804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:1_16:0) - [2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.2698 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:HY1-2-2:scan:3439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328529 SCANS=6990 146.046097 33.0 152.996094 22.0 153.977005 10.0 174.315598 11.0 207.2146 10.0 217.284698 10.0 223.001694 21.0 236.475098 11.0 240.094101 11.0 241.011993 107.0 253.217697 13.0 254.220993 15.0 255.233093 70.0 259.0224 10.0 261.169403 11.0 281.248901 116.0 281.648407 10.0 282.252014 18.0 287.364197 11.0 297.038788 20.0 303.44751 25.0 391.224792 70.0 417.24231 13.0 475.216797 12.0 553.279419 73.0 579.294617 19.0 592.931519 12.0 596.395386 10.0 646.127686 11.0 818.461975 13.0 818.738586 11.0 835.535522 999.0 867.5896 16.0 903.634521 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328530 PEPMASS=441.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 292.1416 Da; putative annotation: N/A; putative formula: C17H25PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:8225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328530 SCANS=6991 59.012901 444.0 60.0163 42.0 63.164501 39.0 71.0131 501.0 72.016403 80.0 73.028801 164.0 79.760597 38.0 83.285599 37.0 85.0289 283.0 86.032303 59.0 89.023903 666.0 90.027199 121.0 99.008499 78.0 101.024101 729.0 102.027496 118.0 102.848602 38.0 103.028503 78.0 113.0243 310.0 114.027603 84.0 115.028397 48.0 119.034698 115.0 125.0243 97.0 126.027702 44.0 129.678802 37.0 131.034805 999.0 131.039505 59.0 132.038101 285.0 133.039093 79.0 135.044907 101.0 149.045197 300.0 150.048706 104.0 159.029907 71.0 161.045197 249.0 161.814102 42.0 162.048904 114.0 163.039993 71.0 169.014297 115.0 170.017303 39.0 191.055496 102.0 192.059601 63.0 229.048096 324.0 249.134796 63.0 261.134094 538.0 262.137604 928.0 263.139801 220.0 288.602905 37.0 300.998901 193.0 302.941895 38.0 339.419403 42.0 394.179901 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328531 PEPMASS=447.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 139.918 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_74:scan:4603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328531 SCANS=6992 57.035198 54.0 63.636101 36.0 69.308296 42.0 116.928299 492.0 146.397095 43.0 146.408005 70.0 146.431595 80.0 161.024307 999.0 196.918396 39.0 204.920807 38.0 212.451996 35.0 250.070404 210.0 250.292603 41.0 307.090088 759.0 307.132507 61.0 369.100586 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328532 PEPMASS=441.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucralose (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328532 SCANS=6993 57.6311 30.0 59.0121 61.0 87.007301 90.0 101.022903 179.0 102.740997 37.0 103.959198 36.0 106.353699 36.0 135.357895 34.0 143.032898 59.0 146.795593 39.0 146.960098 69.0 174.954605 238.0 197.022202 48.0 264.445496 38.0 265.844696 41.0 288.368195 39.0 304.914215 113.0 359.030212 504.0 395.007507 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328533 PEPMASS=456.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 155.9584 Da; putative annotation: N/A; putative formula: CH5N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328533 SCANS=6994 45.994202 111.0 71.0149 111.0 78.955299 111.0 89.026604 111.0 96.947304 130.0 105.015404 111.0 116.008202 111.0 133.008194 111.0 149.040207 111.0 153.998001 111.0 154.970901 259.0 161.044098 111.0 198.995697 130.0 234.915207 130.0 237.013596 111.0 247.150208 111.0 282.029602 111.0 300.047394 999.0 418.160889 111.0 437.987305 130.0 441.210907 111.0 456.016205 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328534 PEPMASS=695.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308762 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 307.0838 Da; putative annotation: N/A; putative formula: C10H17N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328534 SCANS=6995 66.800903 35.0 66.801399 37.0 74.989601 50.0 74.990196 90.0 74.990799 123.0 74.991402 99.0 74.991997 59.0 95.950897 56.0 95.951797 88.0 95.952698 91.0 95.953499 59.0 95.954399 29.0 96.957001 75.0 96.957901 251.0 96.958801 469.0 96.959702 672.0 96.960701 596.0 96.961601 367.0 96.962502 156.0 96.963402 45.0 135.968094 30.0 135.969604 50.0 135.9711 60.0 135.972595 44.0 146.026993 33.0 146.028702 34.0 191.018997 39.0 191.0215 32.0 195.027298 29.0 195.029907 53.0 195.032501 76.0 195.035004 66.0 195.037598 40.0 259.009705 35.0 259.013702 40.0 387.609009 33.0 387.616211 35.0 388.007202 31.0 388.014496 112.0 388.021698 376.0 388.028992 700.0 388.036194 999.0 388.043488 876.0 388.05069 536.0 388.058014 223.0 388.065186 63.0 389.031799 49.0 389.039093 71.0 389.046295 65.0 389.053589 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328535 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 182.1306 Da; putative annotation: N/A; putative formula: C11H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328535 SCANS=6996 54.078899 57.0 55.449799 61.0 57.033199 147.0 59.0126 776.0 59.9884 63.0 71.012398 399.0 72.9916 489.0 73.028 124.0 73.359596 70.0 74.0233 233.0 75.007401 169.0 77.792503 62.0 83.755898 66.0 85.028099 890.0 89.022903 365.0 91.806602 108.0 95.012299 193.0 99.007401 137.0 101.023003 161.0 103.002197 293.0 108.156303 66.0 113.022903 999.0 113.853897 75.0 114.294899 69.0 114.7146 68.0 117.017799 100.0 128.067505 65.0 131.033997 168.0 133.013596 71.0 159.000793 65.0 166.911697 80.0 173.515106 83.0 193.034698 523.0 199.116302 95.0 199.133102 289.0 241.016205 76.0 293.154388 78.0 375.167297 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328536 PEPMASS=449.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 274.0279 Da; putative annotation: N/A; putative formula: C10H16N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:6314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328536 SCANS=6997 52.189899 59.0 54.0051 56.0 55.850899 66.0 57.033001 114.0 59.012501 362.0 63.116299 72.0 65.256798 60.0 71.012299 253.0 75.007202 139.0 82.6548 70.0 85.028 999.0 87.007301 120.0 89.022903 83.0 90.747002 72.0 95.012398 153.0 99.007401 244.0 113.023003 617.0 117.017601 121.0 177.634796 77.0 229.028595 81.0 273.020386 338.0 361.048798 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328537 PEPMASS=819.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 356.1116 Da; putative annotation: N/A; putative formula: C17H24O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328537 SCANS=6998 60.338501 39.0 71.036003 46.0 75.687798 40.0 84.3908 45.0 112.984703 61.0 134.507507 47.0 149.183807 48.0 151.002197 102.0 168.713699 45.0 178.997894 77.0 181.595306 54.0 201.426102 52.0 255.029404 133.0 271.024902 188.0 300.027802 999.0 301.034698 639.0 302.03891 82.0 372.827515 67.0 463.087585 347.0 464.092102 110.0 558.035095 58.0 819.198303 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328538 PEPMASS=423.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 262.1804 Da; putative annotation: N/A; putative formula: C12H27N2O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328538 SCANS=6999 55.019299 25.0 57.034801 31.0 59.014198 353.0 69.136597 13.0 70.631104 11.0 71.014198 472.0 71.019203 20.0 73.0299 326.0 75.009003 16.0 75.771896 16.0 83.014099 87.0 85.0299 225.0 87.009499 33.0 89.024803 136.0 95.014198 30.0 97.030296 26.0 99.009201 86.0 101.024902 812.0 113.025101 296.0 115.040901 22.0 125.025002 47.0 128.165497 11.0 129.019897 20.0 131.035995 48.0 143.035797 56.0 159.030502 63.0 161.046295 357.0 162.720993 13.0 179.4823 12.0 199.133499 19.0 233.066803 34.0 291.1828 999.0 423.151611 22.0 423.225403 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328539 PEPMASS=411.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclocurcumin (delta mass: 44.0111 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328539 SCANS=7000 203.248993 18.0 217.194702 25.0 225.192902 14.0 235.057297 21.0 243.108795 20.0 245.279404 13.0 261.038208 26.0 263.122009 14.0 264.98111 11.0 274.92041 11.0 277.028687 11.0 279.079193 67.0 287.136902 31.0 291.008911 22.0 293.091003 10.0 295.197906 16.0 303.124908 10.0 305.096008 157.0 307.168701 25.0 321.112488 21.0 323.092194 211.0 331.104004 41.0 335.209991 27.0 337.151489 16.0 339.031403 14.0 347.114288 15.0 349.087006 358.0 365.055511 45.0 366.091309 31.0 367.125702 999.0 375.214111 36.0 378.971588 67.0 380.239105 10.0 392.188812 20.0 393.04071 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328540 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 186.008 Da; putative annotation: N/A; putative formula: C10H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328540 SCANS=7001 59.013199 274.0 64.739304 27.0 69.033997 52.0 71.013298 491.0 72.992699 68.0 73.029099 54.0 81.034103 85.0 83.013298 50.0 83.049896 307.0 85.028999 144.0 87.008598 69.0 89.024101 409.0 92.069397 64.0 92.1782 36.0 93.0345 53.0 95.014 77.0 97.029099 63.0 101.024498 360.0 107.013702 37.0 108.0215 86.0 109.029198 170.0 111.045097 77.0 113.024498 178.0 119.035103 286.0 121.029503 826.0 123.008499 75.0 123.044998 129.0 125.0243 317.0 135.008804 184.0 137.024399 148.0 143.034897 59.0 152.011703 115.0 153.019302 96.0 155.035004 150.0 161.045502 94.0 167.034805 115.0 179.056503 236.0 221.066498 143.0 257.541595 33.0 263.076813 101.0 275.861115 37.0 309.314209 34.0 323.098511 999.0 405.118011 150.0 420.286804 37.0 459.113403 315.0 477.123596 244.0 491.140991 413.0 527.113525 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328541 PEPMASS=346.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_45NEG:scan:2770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328541 SCANS=7002 53.8913 12.0 61.9883 21.0 63.018398 13.0 91.337402 13.0 151.026703 999.0 152.2341 12.0 152.793304 12.0 248.950104 14.0 264.481598 14.0 264.567993 14.0 283.069794 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328542 PEPMASS=481.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 332.1256 Da; putative annotation: N/A; putative formula: C18H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097039_n:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328542 SCANS=7003 57.033001 35.0 59.012402 999.0 71.012398 718.0 83.012398 209.0 85.028 121.0 89.022903 961.0 99.007401 47.0 99.043602 38.0 101.023003 119.0 113.023003 123.0 123.007599 80.0 124.015297 33.0 131.033905 55.0 138.031097 117.0 139.038803 74.0 149.044205 66.0 182.021393 39.0 183.029205 57.0 197.044693 89.0 202.0634 57.0 203.070602 42.0 217.086899 44.0 227.071793 46.0 230.094498 41.0 232.073593 76.0 233.081406 52.0 235.097595 39.0 241.087097 71.0 242.094803 110.0 243.1026 32.0 247.097198 100.0 254.058502 30.0 257.081696 148.0 257.118011 59.0 269.083099 37.0 271.062012 35.0 272.10611 212.0 284.068604 68.0 285.077393 41.0 287.128815 228.0 299.093506 100.0 301.07251 90.0 305.138702 47.0 316.095306 151.0 327.073395 29.0 331.118805 615.0 334.104492 29.0 341.087799 74.0 349.129395 159.0 481.1763 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328543 PEPMASS=252.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Cyano-1,3-benzenedicarboxylic acid (delta mass: 62.0366 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE3_LPool_Neg:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328543 SCANS=7004 59.013699 117.0 78.985497 37.0 79.018898 76.0 79.9571 165.0 80.964996 317.0 84.045303 90.0 94.0298 72.0 99.008904 46.0 104.050598 43.0 108.045502 325.0 116.071899 70.0 120.045502 165.0 120.053101 53.0 120.082001 138.0 121.029602 39.0 122.061203 339.0 124.008003 44.0 128.0354 230.0 134.060898 113.0 136.040497 152.0 136.076599 303.0 137.060898 43.0 138.022507 52.0 146.060898 180.0 148.0401 34.0 152.035599 72.0 162.056198 94.0 162.092194 34.0 163.040405 73.0 164.017395 91.0 164.045303 163.0 164.071106 999.0 164.092697 42.0 164.108002 364.0 166.050598 53.0 169.991699 33.0 172.007401 250.0 178.0513 50.0 180.067001 78.0 190.050201 135.0 190.0867 194.0 208.009705 118.0 208.034393 120.0 208.061203 703.0 208.097 396.0 234.077499 60.0 251.965607 92.0 252.024902 287.0 252.054092 517.0 252.087997 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328544 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 270.089 Da; putative annotation: N/A; putative formula: C16H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run850:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328544 SCANS=7005 55.839199 16.0 56.232201 15.0 57.2626 15.0 58.005299 16.0 59.013199 85.0 63.820801 18.0 71.013199 155.0 72.992599 26.0 79.868896 18.0 81.034103 19.0 85.029198 31.0 87.008797 28.0 89.024101 302.0 93.034103 25.0 99.008598 23.0 101.0243 192.0 101.571999 22.0 113.024399 102.0 119.035103 185.0 121.029503 53.0 125.024498 115.0 126.5075 18.0 131.034897 29.0 134.666794 23.0 137.024399 249.0 143.034698 66.0 161.045502 40.0 171.031403 24.0 179.056198 127.0 221.066696 94.0 227.070801 250.0 263.076294 57.0 323.098206 999.0 366.499908 21.0 375.940094 20.0 443.119904 320.0 450.200012 19.0 551.17511 61.0 611.176819 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328545 PEPMASS=671.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 210.1245 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328545 SCANS=7006 59.811901 79.0 63.607201 75.0 66.424698 71.0 67.811401 78.0 68.006203 77.0 70.209198 75.0 71.951599 80.0 75.587601 80.0 76.115997 93.0 83.049896 316.0 91.912804 130.0 109.029701 125.0 112.985802 134.0 121.029602 229.0 131.134995 89.0 132.212006 90.0 135.476501 88.0 142.531799 101.0 157.973999 84.0 165.128296 531.0 171.1026 90.0 181.835693 94.0 182.741196 82.0 183.138702 660.0 184.142105 114.0 189.091797 199.0 195.476898 114.0 197.154999 89.0 205.086807 357.0 227.128998 999.0 228.132996 194.0 251.128403 115.0 284.441193 107.0 311.129089 742.0 312.131989 141.0 342.257507 100.0 391.510712 91.0 405.643097 107.0 414.740509 113.0 450.308289 102.0 496.399994 116.0 530.26062 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328546 PEPMASS=251.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 72.0215 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_107:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328546 SCANS=7007 57.035099 22.0 59.014301 999.0 71.011002 224.0 71.016098 244.0 73.030998 20.0 79.420898 14.0 83.013397 35.0 85.029297 103.0 85.033997 27.0 85.387604 14.0 87.0438 14.0 89.022301 424.0 89.029198 83.0 95.010399 32.0 101.0187 73.0 101.027298 197.0 113.024101 169.0 119.035004 99.0 131.859299 15.0 136.889694 17.0 203.924606 15.0 221.757202 14.0 251.084595 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328547 PEPMASS=349.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 170.1305 Da; putative annotation: 3-Hydroxycapric acid; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:10503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328547 SCANS=7008 55.299801 85.0 59.0131 310.0 66.649803 75.0 71.013397 194.0 78.678703 73.0 85.0289 80.0 87.568398 88.0 88.890198 78.0 89.0242 285.0 90.525803 75.0 92.184502 75.0 98.114601 96.0 98.497704 78.0 99.0448 100.0 100.475899 90.0 101.024399 161.0 104.017998 83.0 113.024399 172.0 113.9375 90.0 126.435997 81.0 127.4655 88.0 132.999298 96.0 141.128403 177.0 145.1698 96.0 163.212997 91.0 187.133698 999.0 194.162003 94.0 233.115906 125.0 251.128006 96.0 270.527313 99.0 295.553589 90.0 349.186188 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328548 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 116.0108 Da; putative annotation: MALATE; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328548 SCANS=7009 59.013699 202.0 71.013901 752.0 72.993103 67.0 73.029503 23.0 83.013802 28.0 85.029503 25.0 87.008698 36.0 89.024498 180.0 101.024399 156.0 113.024399 24.0 115.0037 143.0 119.035004 35.0 131.035095 18.0 133.014297 85.0 133.050797 19.0 151.061203 999.0 223.108902 10.0 267.072815 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328549 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 294.1317 Da; putative annotation: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one; putative formula: C19H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328549 SCANS=7010 50.161499 75.0 51.661098 78.0 54.391201 84.0 54.486198 88.0 55.455399 76.0 56.138802 82.0 68.816803 79.0 69.403 99.0 70.322197 101.0 72.014702 95.0 76.698097 92.0 83.049698 407.0 87.507202 99.0 91.914001 161.0 94.523003 89.0 97.398102 95.0 99.481003 89.0 121.029602 180.0 128.711899 98.0 129.1716 99.0 131.071198 214.0 147.044907 125.0 161.0242 321.0 178.657593 114.0 179.070602 135.0 193.170105 125.0 205.086304 941.0 206.090302 128.0 257.973694 107.0 259.517212 108.0 291.453094 109.0 295.798309 109.0 311.129089 113.0 327.12381 999.0 328.126801 190.0 424.027313 127.0 426.86441 108.0 432.297791 114.0 493.060791 117.0 533.339905 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328550 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 268.0953 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:4476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328550 SCANS=7011 61.987099 19.0 67.610603 11.0 71.785301 11.0 79.0541 36.0 81.033401 40.0 82.669098 12.0 87.670898 11.0 92.9272 15.0 96.9589 164.0 103.763397 12.0 105.033302 232.0 106.037102 21.0 123.044098 999.0 124.047501 51.0 126.180801 14.0 126.202599 13.0 149.023499 698.0 150.026703 53.0 167.033997 87.0 222.130798 13.0 229.086395 23.0 229.326401 13.0 230.896896 19.0 255.066498 88.0 256.071503 18.0 256.908508 16.0 270.888214 37.0 273.077698 236.0 273.142395 15.0 274.080902 33.0 274.882599 35.0 288.883789 16.0 289.069885 14.0 293.833008 14.0 298.884613 30.0 298.942688 28.0 299.407593 12.0 314.876404 21.0 316.875488 20.0 320.864105 19.0 338.815094 14.0 364.829895 21.0 366.816193 21.0 390.821899 78.0 397.82489 13.0 409.328613 14.0 416.815399 20.0 434.819092 29.0 435.131012 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328551 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 224.141 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328551 SCANS=7012 55.017399 35.0 57.0331 55.0 58.004501 17.0 59.012501 999.0 59.015701 23.0 59.0256 11.0 71.008499 22.0 71.012497 689.0 71.0158 11.0 71.016602 16.0 71.326103 20.0 72.991699 38.0 73.028198 105.0 78.497299 13.0 83.012398 54.0 85.028297 197.0 87.007202 33.0 89.017799 21.0 89.023003 273.0 90.126404 11.0 95.012398 46.0 95.048897 15.0 96.776901 12.0 97.028099 11.0 99.007401 39.0 101.023102 398.0 113.023003 273.0 119.033501 154.0 130.304199 12.0 131.033493 18.0 143.033401 38.0 147.080002 19.0 149.044205 17.0 159.028 20.0 161.044296 167.0 161.095901 47.0 163.111603 16.0 166.8862 10.0 179.054901 45.0 195.137695 13.0 206.128799 11.0 223.110901 10.0 223.133301 643.0 241.143799 189.0 246.514603 11.0 323.404388 13.0 359.207489 54.0 373.090393 14.0 403.108612 26.0 403.197113 832.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328552 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 264.1364 Da; putative annotation: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-; putative formula: C15H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328552 SCANS=7013 55.017502 70.0 57.0331 161.0 59.012402 468.0 71.012398 359.0 72.9916 252.0 73.028 231.0 75.007301 322.0 85.028 958.0 87.007301 222.0 89.023102 91.0 91.792099 141.0 95.012398 228.0 99.007401 266.0 101.023003 113.0 113.022903 999.0 117.017899 151.0 130.507797 78.0 134.722 66.0 149.059601 154.0 150.0672 95.0 175.023895 99.0 176.317307 74.0 188.078995 88.0 218.130096 314.0 219.138596 799.0 263.128815 348.0 289.087311 74.0 349.010895 75.0 439.160889 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328553 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 74.0013 Da; putative annotation: N/A; putative formula: C3H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_7_Col_FR_0h_5ul_ddms2:scan:8463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328553 SCANS=7014 59.012798 999.0 61.9874 136.0 63.142101 97.0 64.250298 119.0 68.844803 107.0 69.167503 107.0 71.012901 355.0 72.992104 848.0 85.028603 118.0 85.278603 108.0 87.008003 197.0 88.633904 109.0 88.9869 286.0 89.023399 315.0 97.056602 110.0 99.922798 110.0 100.003098 331.0 103.919403 124.0 105.903 110.0 108.564796 108.0 113.023499 165.0 114.018799 112.0 119.033997 121.0 119.095703 101.0 127.287804 99.0 127.459 107.0 133.747604 107.0 148.899399 111.0 155.352707 109.0 158.248993 107.0 185.971695 162.0 189.134293 108.0 222.571198 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328554 PEPMASS=371.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.0343 Da; putative annotation: N/A; putative formula: C5H4N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328554 SCANS=7015 51.819 38.0 52.389301 42.0 59.0135 112.0 60.943199 40.0 67.130699 46.0 71.013397 100.0 74.867302 38.0 75.0084 85.0 85.029404 210.0 87.0084 50.0 95.013603 126.0 99.008904 98.0 103.003502 59.0 113.024399 818.0 114.027702 51.0 115.003799 61.0 117.019302 75.0 127.0401 50.0 129.019104 44.0 140.793793 51.0 165.055206 54.0 173.249405 53.0 175.025101 203.0 195.031906 89.0 195.050003 48.0 195.066605 180.0 214.635803 52.0 241.998505 676.0 291.09729 89.0 303.072296 507.0 325.053986 999.0 370.390015 52.0 371.056702 195.0 371.0979 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328555 PEPMASS=432.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 257.1779 Da; putative annotation: N/A; putative formula: C17H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328555 SCANS=7016 57.034302 13.0 59.013599 110.0 71.013802 35.0 72.992996 14.0 75.008698 122.0 85.029404 230.0 87.008698 34.0 89.0243 26.0 95.013702 74.0 99.008698 114.0 103.003601 85.0 111.008698 11.0 113.024399 998.0 115.0037 29.0 117.019302 86.0 129.019394 63.0 157.014099 39.0 175.024704 340.0 256.170502 326.0 414.192596 29.0 432.202698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328556 PEPMASS=375.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.996 Da; putative annotation: N/A; putative formula: C10H5N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328556 SCANS=7017 50.080799 30.0 53.619999 32.0 56.125099 37.0 59.013401 101.0 61.503101 42.0 70.0131 38.0 71.013603 85.0 72.992798 60.0 75.008499 77.0 85.029404 243.0 88.619904 41.0 95.013603 79.0 99.008698 96.0 103.003601 99.0 105.898903 39.0 113.024399 999.0 115.028702 64.0 117.019096 55.0 136.190094 52.0 153.091904 122.0 155.108398 55.0 159.9263 47.0 175.024506 227.0 177.029495 59.0 187.006805 591.0 188.668106 41.0 192.455795 41.0 193.035599 130.0 199.097702 652.0 199.134399 59.0 245.953903 43.0 375.121887 78.0 375.16571 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328557 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 204.1361 Da; putative annotation: N/A; putative formula: C10H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328557 SCANS=7018 53.922401 13.0 54.451801 15.0 59.013599 121.0 59.0159 19.0 62.520199 16.0 71.013603 82.0 72.992897 87.0 73.029404 21.0 75.008499 66.0 85.029503 228.0 87.008598 32.0 89.024498 55.0 95.013802 101.0 99.008598 94.0 103.003799 97.0 113.016403 30.0 113.024399 894.0 115.003304 28.0 117.019302 55.0 123.045097 43.0 129.018997 45.0 129.160904 17.0 131.034698 29.0 133.014496 52.0 154.996399 42.0 157.013901 22.0 175.024704 254.0 181.050598 21.0 193.035294 417.0 193.051498 30.0 197.087006 22.0 203.001801 368.0 203.033707 32.0 203.0728 20.0 203.128693 999.0 203.148193 35.0 279.491394 22.0 299.0784 52.0 302.705688 21.0 357.162811 17.0 379.065704 40.0 379.117615 20.0 379.160614 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328558 PEPMASS=372.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.0449 Da; putative annotation: N/A; putative formula: C8H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328558 SCANS=7019 55.8438 15.0 57.034199 19.0 59.0135 104.0 71.010002 18.0 71.013702 253.0 72.992798 42.0 75.008598 30.0 77.706596 16.0 79.957298 39.0 85.029297 203.0 87.008499 33.0 89.0242 18.0 95.013802 78.0 99.008698 48.0 103.003502 98.0 108.5121 16.0 112.016502 30.0 113.016296 28.0 113.024399 999.0 113.0327 26.0 115.003304 23.0 117.018997 27.0 129.018997 38.0 130.065796 86.0 133.014008 90.0 144.2397 16.0 153.016998 64.0 154.996307 142.0 157.012695 21.0 161.048294 29.0 166.996002 60.0 174.056198 73.0 175.024704 324.0 184.076202 19.0 188.071701 27.0 196.037796 846.0 197.006805 22.0 209.816299 18.0 215.017197 45.0 238.050201 19.0 242.043106 26.0 260.526703 17.0 284.054199 74.0 292.155609 128.0 312.0513 24.0 335.781891 17.0 347.220306 16.0 372.069885 341.0 372.112915 459.0 372.157013 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328559 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 112.053 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328559 SCANS=7020 58.0047 22.0 59.009899 16.0 59.0126 231.0 68.468201 29.0 71.012497 249.0 72.991699 29.0 73.028099 13.0 83.012199 13.0 87.007401 17.0 89.023201 365.0 95.013 14.0 99.007698 12.0 101.023201 271.0 113.023201 150.0 119.033897 215.0 129.054794 200.0 131.033798 17.0 143.033707 21.0 161.044693 17.0 173.0448 33.0 179.054703 15.0 246.991699 22.0 291.05661 24.0 291.108887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328560 PEPMASS=1480.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169410-02!7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (delta mass: 741.2222 Da; putative annotation: N/A; putative formula: C54H32NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3299:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328560 SCANS=7021 179.003693 20.0 227.0383 47.0 255.028397 98.0 256.037201 44.0 257.053101 14.0 284.033813 999.0 285.039001 318.0 286.043793 62.0 575.138611 20.0 739.209412 632.0 740.213379 210.0 741.21637 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328561 PEPMASS=1252.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulochrin (delta mass: 920.9947 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328561 SCANS=7022 83.075996 10.0 88.954498 12.0 95.156197 15.0 105.036102 84.0 105.109497 19.0 122.038002 32.0 123.042397 213.0 149.023804 999.0 149.738205 14.0 150.027496 82.0 166.022995 50.0 168.040298 44.0 181.049896 367.0 212.046799 21.0 225.054794 31.0 228.034393 40.0 240.046005 33.0 258.045105 17.0 271.059692 41.0 283.055603 17.0 285.077789 16.0 298.053497 43.0 299.056702 816.0 300.044312 29.0 301.062103 44.0 313.076996 96.0 314.086792 12.0 331.081085 613.0 332.083008 123.0 334.040802 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328562 PEPMASS=299.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 150.1536 Da; putative annotation: N/A; putative formula: C10H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328562 SCANS=7023 59.014301 999.0 71.0131 470.0 77.039902 31.0 85.032303 86.0 87.009003 11.0 89.023903 688.0 113.023201 55.0 113.028099 25.0 121.062798 26.0 130.0896 40.0 131.032501 60.0 149.044098 219.0 152.048996 64.0 170.053696 45.0 170.158005 45.0 193.086304 48.0 223.025497 104.0 225.098694 35.0 255.070801 56.0 255.169403 19.0 299.074188 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328563 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.0377 Da; putative annotation: N/A; putative formula: C8H12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328563 SCANS=7024 59.012901 212.0 60.474098 37.0 61.9874 124.0 71.012802 119.0 73.028801 42.0 85.028297 72.0 88.039299 77.0 89.023598 88.0 101.023499 159.0 111.007896 54.0 113.023399 125.0 127.050301 60.0 128.034698 66.0 147.044601 295.0 163.060394 999.0 164.070908 561.0 169.097305 370.0 182.104507 55.0 222.106796 53.0 263.1409 114.0 289.094696 193.0 291.141113 51.0 317.151215 175.0 335.132812 101.0 335.170105 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328564 PEPMASS=485.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 336.1812 Da; putative annotation: N/A; putative formula: C17H20N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328564 SCANS=7025 59.012798 200.0 66.045998 48.0 71.012802 331.0 74.023697 62.0 78.862701 38.0 82.478699 39.0 84.377502 46.0 85.028297 121.0 89.0233 264.0 89.625298 46.0 101.023598 68.0 113.023499 118.0 114.054703 90.0 128.034393 716.0 131.033997 591.0 133.078705 40.0 135.044693 43.0 143.731903 41.0 146.045197 133.0 161.045502 41.0 171.0755 55.0 173.093506 51.0 185.055496 70.0 197.129807 49.0 209.264008 48.0 221.102905 999.0 229.387802 48.0 241.118805 379.0 243.134598 59.0 326.173706 223.0 338.175201 50.0 353.144592 379.0 356.18399 109.0 485.23349 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328565 PEPMASS=714.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 565.1731 Da; putative annotation: N/A; putative formula: C25H31N3O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328565 SCANS=7026 53.516899 215.0 55.353001 219.0 59.012699 516.0 68.409401 219.0 71.012802 569.0 81.608498 208.0 89.023499 999.0 101.023201 322.0 113.023499 411.0 128.034103 976.0 131.0336 760.0 149.044693 243.0 157.811707 247.0 191.250504 236.0 224.051605 218.0 382.841797 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328566 PEPMASS=605.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.12 Da; putative annotation: N/A; putative formula: C21H22N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328566 SCANS=7027 57.034 24.0 59.013199 112.0 63.9617 13.0 71.013298 55.0 75.008301 55.0 84.044899 24.0 85.029099 306.0 87.008301 24.0 89.024101 19.0 95.013702 132.0 99.008598 102.0 103.003601 67.0 113.024498 950.0 114.027603 14.0 115.003502 23.0 117.0196 37.0 129.019501 35.0 157.014297 18.0 160.040497 999.0 161.044098 26.0 162.055893 83.0 163.059799 13.0 175.024994 286.0 177.010406 70.0 193.050705 81.0 242.012894 128.0 243.016098 20.0 245.012405 27.0 266.993591 15.0 268.065094 37.0 273.007812 58.0 336.072815 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328567 PEPMASS=384.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 100.0529 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_X:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328567 SCANS=7028 63.961601 47.0 64.969398 66.0 112.985497 999.0 136.909607 102.0 139.993805 55.0 141.001602 279.0 164.074905 70.0 180.899597 68.0 180.973099 65.0 198.059296 284.0 240.106903 52.0 248.960495 22.0 278.985504 17.0 284.096191 662.0 285.099609 38.0 324.992004 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328568 PEPMASS=1393.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 942.2054 Da; putative annotation: N/A; putative formula: C62H34N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328568 SCANS=7029 135.046494 11.0 150.031799 14.0 175.040298 48.0 176.010193 18.0 177.0177 306.0 178.019104 10.0 187.042892 28.0 191.0327 25.0 191.069107 13.0 205.013199 13.0 215.109497 14.0 217.045807 27.0 217.094894 12.0 219.030106 238.0 227.029404 12.0 235.060806 31.0 243.101196 21.0 245.044403 17.0 245.080307 48.0 246.054794 13.0 259.102692 18.0 261.078003 20.0 263.095306 19.0 271.060303 51.0 279.049194 82.0 287.091888 68.0 289.032288 16.0 289.070587 66.0 331.083405 137.0 332.083405 14.0 348.115906 17.0 349.092285 19.0 391.105988 262.0 392.105011 42.0 409.111115 39.0 451.127106 999.0 452.126312 104.0 1393.324707 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328569 PEPMASS=545.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.0373 Da; putative annotation: N/A; putative formula: C19H10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328569 SCANS=7030 52.424 190.0 55.3619 177.0 59.014 584.0 59.975201 204.0 63.212601 169.0 71.014099 597.0 89.024902 486.0 97.871201 195.0 101.024597 439.0 101.279701 211.0 105.998299 200.0 113.024696 281.0 119.035797 352.0 131.0354 205.0 139.350601 207.0 161.046097 319.0 179.050903 463.0 485.080811 999.0 523.87738 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328570 PEPMASS=533.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 354.0396 Da; putative annotation: N/A; putative formula: C4H2N16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328570 SCANS=7031 55.783298 327.0 59.013901 699.0 64.638702 269.0 71.013901 698.0 89.024803 663.0 101.024696 664.0 113.024696 285.0 130.084503 307.0 149.046295 365.0 161.044601 673.0 213.934799 957.0 232.532394 326.0 271.800995 283.0 284.858002 299.0 304.830597 999.0 441.03009 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328571 PEPMASS=645.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 466.0455 Da; putative annotation: N/A; putative formula: C19H14N8OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328571 SCANS=7032 59.013901 999.0 64.708603 43.0 71.013802 349.0 72.993401 44.0 73.0298 52.0 83.013802 50.0 85.028999 73.0 89.024399 100.0 94.418503 40.0 96.458298 46.0 97.029701 80.0 101.0243 124.0 113.024597 101.0 141.016693 220.0 143.034805 132.0 155.032593 146.0 161.045898 210.0 221.047302 79.0 246.449203 43.0 303.028687 208.0 304.813507 68.0 345.035614 56.0 383.066986 780.0 405.041901 185.0 465.056305 171.0 505.942291 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328572 PEPMASS=745.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 404.1185 Da; putative annotation: N/A; putative formula: C17H21N6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328572 SCANS=7033 73.027802 16.0 89.020897 16.0 97.025803 17.0 101.021103 59.0 143.031204 43.0 161.043503 999.0 162.045593 104.0 163.047195 74.0 179.053894 229.0 180.057693 40.0 181.060394 26.0 263.075806 57.0 264.079712 16.0 265.080902 16.0 281.089996 24.0 341.108612 392.0 342.1138 85.0 343.115295 109.0 401.130707 15.0 685.237793 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328573 PEPMASS=448.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 171.0324 Da; putative annotation: N/A; putative formula: C3H5N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328573 SCANS=7034 53.581402 43.0 62.188599 34.0 70.029099 84.0 71.049103 42.0 71.171402 35.0 79.491501 44.0 86.824699 38.0 91.484299 34.0 116.049599 140.0 121.028999 46.0 130.032501 126.0 146.081604 999.0 147.059006 64.0 160.040405 36.0 172.343994 34.0 188.0345 83.0 217.119293 273.0 231.876907 44.0 247.055206 129.0 262.042206 32.0 268.679504 39.0 277.123413 548.0 303.485291 41.0 335.4104 35.0 396.780487 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328574 PEPMASS=351.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 67.9851 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:6167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328574 SCANS=7035 53.880798 17.0 57.033001 30.0 59.012402 264.0 61.861099 17.0 71.012398 84.0 72.991699 35.0 73.028099 20.0 74.0233 27.0 75.007202 176.0 85.027901 355.0 87.007103 75.0 89.022697 88.0 90.010902 23.0 92.842598 19.0 95.012199 132.0 99.007103 145.0 101.059196 45.0 103.002197 82.0 107.048401 293.0 110.973999 44.0 113.022598 999.0 113.919098 20.0 115.001801 34.0 117.017502 79.0 129.017395 48.0 129.613297 19.0 157.0121 36.0 172.560593 24.0 175.022903 269.0 186.954193 30.0 187.095993 23.0 192.956604 79.0 207.912994 23.0 208.919403 108.0 222.630402 28.0 226.929703 94.0 265.070892 35.0 269.044495 55.0 269.210693 29.0 283.0802 960.0 307.018097 22.0 351.067902 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328575 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 360.0833 Da; putative annotation: N/A; putative formula: C22H18OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098399_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328575 SCANS=7036 59.012402 367.0 61.9869 10.0 71.012398 382.0 72.991699 10.0 73.024399 15.0 73.028099 164.0 81.0327 12.0 83.012299 40.0 85.028 43.0 87.007301 91.0 89.023003 785.0 92.926598 98.0 94.923599 79.0 95.012299 35.0 96.958603 23.0 97.028297 88.0 99.0439 14.0 101.023003 630.0 107.033699 13.0 113.023102 354.0 115.038696 22.0 119.0336 187.0 119.945503 27.0 125.0233 67.0 126.903603 26.0 131.033707 86.0 141.0177 11.0 143.033905 185.0 149.044296 24.0 152.882507 10.0 161.044495 485.0 163.096893 10.0 179.055298 999.0 185.284393 11.0 203.056 13.0 221.066406 337.0 228.840805 12.0 234.860596 19.0 236.856506 15.0 260.874512 19.0 263.078308 35.0 281.087311 22.0 303.780396 11.0 323.099213 62.0 341.109589 168.0 377.085602 26.0 383.120087 779.0 443.140991 30.0 503.162506 112.0 539.138672 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328576 PEPMASS=313.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 120.0418 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328576 SCANS=7037 58.196201 16.0 59.013199 180.0 61.009701 23.0 62.189499 18.0 63.342201 16.0 65.244598 20.0 71.013298 154.0 72.786003 20.0 72.919296 16.0 73.0289 29.0 75.006104 19.0 75.008301 791.0 75.010498 27.0 78.985497 38.0 81.221001 19.0 86.271698 17.0 89.024101 110.0 93.034302 81.0 96.959801 36.0 101.0242 141.0 103.003502 999.0 104.007004 50.0 105.019203 120.0 115.003601 64.0 116.071602 391.0 119.034897 219.0 132.094803 23.0 133.014297 161.0 134.613602 20.0 135.0298 142.0 137.024307 197.0 149.480804 19.0 158.893295 23.0 163.0401 21.0 164.528198 22.0 173.045395 30.0 179.056503 26.0 181.390106 17.0 188.092896 73.0 190.958405 18.0 190.975494 54.0 191.056396 22.0 195.000397 17.0 198.046097 52.0 199.041901 111.0 209.067093 27.0 211.001297 88.0 237.735794 19.0 267.10849 44.0 278.125 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328577 PEPMASS=485.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 306.0938 Da; putative annotation: N/A; putative formula: C9H10N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_16:scan:4849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328577 SCANS=7038 53.905102 12.0 57.033501 119.0 59.012699 180.0 61.987301 201.0 71.012703 156.0 73.028503 58.0 74.024002 10.0 83.012802 43.0 85.028702 21.0 85.275101 14.0 87.007599 145.0 89.023201 344.0 96.008301 12.0 99.043999 121.0 99.925102 11.0 101.023201 321.0 111.007698 52.0 112.984802 19.0 113.0233 188.0 115.919899 11.0 116.928001 28.0 119.033798 158.0 123.044403 24.0 125.0233 81.0 127.050301 11.0 128.034302 42.0 131.033707 41.0 141.018204 11.0 143.033707 73.0 149.044098 36.0 161.044495 152.0 179.055206 231.0 180.101501 11.0 221.066299 19.0 227.104004 16.0 242.078201 14.0 323.0979 109.0 340.983002 17.0 341.108185 999.0 342.112701 67.0 383.118591 185.0 384.121613 16.0 406.13269 12.0 423.150787 33.0 485.067413 11.0 485.149811 498.0 485.230194 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328578 PEPMASS=483.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.2016 Da; putative annotation: N/A; putative formula: C17H29N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_18:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328578 SCANS=7039 53.6903 18.0 55.2327 18.0 57.033401 22.0 59.012798 101.0 66.001602 18.0 70.043503 19.0 71.012901 118.0 72.991798 30.0 73.571297 21.0 75.007599 121.0 78.958 175.0 85.023102 24.0 85.028397 333.0 87.007401 59.0 89.023102 75.0 95.012901 98.0 96.968399 25.0 97.141296 21.0 99.007698 164.0 99.912498 20.0 103.001999 59.0 112.984299 46.0 113.0233 999.0 114.026299 27.0 115.002197 30.0 117.017502 87.0 128.033401 34.0 129.018005 60.0 149.919495 26.0 152.994705 141.0 157.013504 29.0 171.0056 198.0 173.900497 23.0 175.023407 345.0 176.027298 26.0 245.189896 27.0 289.180511 211.0 290.984802 29.0 306.174286 30.0 307.190613 726.0 308.193787 59.0 320.924896 19.0 391.186615 67.0 421.217712 22.0 446.490204 23.0 482.204803 28.0 482.995911 25.0 483.226013 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328579 PEPMASS=226.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 55.9895 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328579 SCANS=7040 84.973701 999.0 90.984299 124.0 92.048897 79.0 94.028297 17.0 96.0439 174.0 96.997398 12.0 97.027397 13.0 97.064301 24.0 98.005501 36.0 106.028702 24.0 108.043701 17.0 109.015602 12.0 110.023201 106.0 112.015198 26.0 120.044197 13.0 122.023102 23.0 122.060204 19.0 124.992599 33.0 136.039001 30.0 138.000702 18.0 138.054596 32.0 138.091003 22.0 140.015701 14.0 145.942093 32.0 150.018707 18.0 152.016296 383.0 164.107101 11.0 165.127594 60.0 182.027206 968.0 182.080902 72.0 182.117599 25.0 196.0065 27.0 209.118103 15.0 225.901703 11.0 226.017593 26.0 226.107193 16.0 226.1436 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328580 PEPMASS=173.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5H:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328580 SCANS=7041 51.104401 13.0 52.005798 15.0 53.180599 17.0 94.465897 14.0 108.021202 36.0 136.016006 55.0 137.024094 999.0 137.444901 14.0 154.946899 17.0 157.658401 19.0 173.459595 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328581 PEPMASS=861.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (delta mass: 96.0278 Da; putative annotation: N/A; putative formula: N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:13371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328581 SCANS=7042 58.061699 55.0 59.013 658.0 67.530098 44.0 71.0131 504.0 72.992302 47.0 73.028801 84.0 83.013298 62.0 85.029099 75.0 87.008102 203.0 89.023903 999.0 95.013496 67.0 99.008499 40.0 100.847702 47.0 101.024101 832.0 108.855797 45.0 110.771301 42.0 112.985603 141.0 113.0242 470.0 115.140999 48.0 119.034599 199.0 123.191399 40.0 125.0243 174.0 131.034698 67.0 143.034897 120.0 150.069107 44.0 157.086899 64.0 161.0457 139.0 174.333206 42.0 179.055893 217.0 180.511703 47.0 184.601395 38.0 203.056107 66.0 221.066696 110.0 234.760895 42.0 235.082703 99.0 253.092896 80.0 255.233002 383.0 256.236603 51.0 277.215607 42.0 293.572906 54.0 298.376587 52.0 308.485687 50.0 313.903809 48.0 397.13559 82.0 481.3573 61.0 524.124817 53.0 559.186584 98.0 611.801392 52.0 636.10199 46.0 790.349304 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328582 PEPMASS=257.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 67.0637 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_15-01:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328582 SCANS=7043 59.0131 14.0 69.033897 14.0 71.049599 11.0 85.003899 11.0 85.065399 20.0 102.948601 22.0 109.102203 16.0 115.040001 11.0 115.076401 37.0 128.0504 23.0 131.037704 15.0 132.045303 15.0 141.092102 11.0 144.045395 304.0 145.048599 18.0 146.061096 847.0 146.938797 29.0 147.064407 46.0 159.066299 31.0 170.1185 23.0 171.102707 72.0 172.040207 31.0 190.051102 999.0 191.054596 78.0 197.1185 19.0 212.033295 26.0 214.108597 42.0 215.129303 13.0 230.031097 11.0 257.114594 122.0 257.138885 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328583 PEPMASS=399.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Nitro-L-tyrosine CollisionEnergy:102040 (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:3287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328583 SCANS=7044 71.197098 19.0 118.028702 15.0 134.059601 24.0 136.039307 131.0 137.042694 15.0 151.026703 14.0 163.0504 999.0 164.034302 37.0 164.053802 171.0 181.061096 456.0 182.064697 84.0 208.024597 31.0 225.051407 686.0 226.054794 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328584 PEPMASS=427.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 217.1767 Da; putative annotation: N/A; putative formula: C10H23N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328584 SCANS=7045 123.031097 54.0 157.035995 639.0 157.106201 61.0 161.044403 123.0 192.101501 999.0 192.111496 202.0 193.070602 135.0 210.112701 916.0 212.104797 283.0 233.113602 111.0 427.199402 301.0 427.283508 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328585 PEPMASS=382.902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 207.8776 Da; putative annotation: N/A; putative formula: H7O-1P7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328585 SCANS=7046 57.033001 24.0 59.009102 12.0 59.012299 135.0 71.012199 40.0 72.991402 17.0 74.0233 22.0 75.007202 66.0 78.957603 11.0 85.027901 240.0 87.007103 23.0 89.022797 18.0 92.926399 29.0 94.923203 25.0 95.012199 114.0 99.007004 84.0 103.001999 60.0 110.939201 126.0 112.936302 122.0 113.022697 999.0 113.905296 12.0 114.054398 11.0 115.001701 35.0 117.0177 39.0 124.006302 12.0 129.017395 33.0 134.045593 39.0 157.012695 18.0 175.022903 368.0 206.066193 21.0 217.001602 12.0 286.970886 248.0 288.967804 239.0 322.947815 203.0 324.944794 603.0 325.945007 13.0 346.92691 27.0 382.903015 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328586 PEPMASS=467.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 292.1669 Da; putative annotation: N/A; putative formula: C11H25N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328586 SCANS=7047 54.316799 44.0 56.536499 39.0 57.034302 80.0 59.013599 208.0 71.013702 241.0 71.8983 49.0 75.008904 171.0 79.957298 829.0 85.029503 473.0 87.008698 85.0 89.0243 40.0 90.232903 40.0 95.013603 167.0 96.959801 54.0 99.0084 177.0 113.024399 999.0 117.018997 54.0 122.037201 234.0 135.045105 91.0 175.025208 367.0 224.5345 42.0 247.171097 102.0 290.152588 67.0 291.159393 507.0 386.273987 48.0 421.258789 90.0 467.182587 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328587 PEPMASS=518.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 212.1422 Da; putative annotation: N/A; putative formula: C13H16N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328587 SCANS=7048 50.4482 59.0 54.156502 57.0 66.892601 55.0 74.023499 212.0 79.230202 54.0 86.023697 122.0 97.677498 66.0 99.055199 172.0 127.0504 75.0 128.034195 678.0 143.045395 999.0 146.045303 120.0 160.006699 338.0 167.046906 83.0 168.536896 66.0 177.033203 132.0 179.045898 255.0 210.088394 176.0 225.065994 107.0 254.077698 252.0 272.058105 65.0 272.088287 319.0 306.075897 658.0 477.321594 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328588 PEPMASS=667.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 334.0631 Da; putative annotation: N/A; putative formula: C8H14N8O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3045:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328588 SCANS=7049 132.027206 12.0 137.024399 19.0 138.028503 16.0 139.037796 183.0 164.044907 12.0 165.019608 109.0 166.026398 34.0 167.034195 113.0 175.003494 141.0 176.007004 12.0 183.0392 13.0 191.034805 91.0 193.013504 999.0 194.020706 10.0 195.026199 33.0 204.040695 12.0 209.054794 11.0 215.037399 20.0 227.068893 11.0 229.050095 24.0 243.062302 13.0 271.062286 74.0 289.076904 11.0 305.0672 20.0 315.052094 175.0 333.059296 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328589 PEPMASS=522.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 347.2103 Da; putative annotation: N/A; putative formula: C13H29N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328589 SCANS=7050 58.028301 36.0 58.900501 16.0 59.013599 112.0 62.3834 17.0 71.013603 62.0 75.008698 116.0 85.029503 233.0 87.0084 60.0 89.0242 24.0 92.0625 25.0 95.013496 95.0 97.029404 60.0 97.186699 19.0 99.008598 107.0 103.003502 85.0 113.016197 35.0 113.024399 983.0 113.030602 16.0 113.032501 27.0 114.027496 19.0 115.0037 39.0 117.019302 88.0 124.223297 19.0 127.827202 20.0 129.018799 41.0 157.014404 34.0 175.024506 359.0 313.072693 20.0 336.025787 22.0 346.202393 999.0 398.450104 21.0 522.234619 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328590 PEPMASS=504.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 163.0302 Da; putative annotation: N/A; putative formula: C5H9NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328590 SCANS=7051 59.013401 171.0 60.230499 46.0 67.449303 46.0 71.013603 294.0 71.061501 55.0 73.029297 256.0 83.013603 90.0 89.0243 508.0 92.062798 110.0 97.029404 197.0 101.0243 659.0 105.929497 57.0 106.834 58.0 113.023903 141.0 115.040001 73.0 115.681702 64.0 119.034897 329.0 119.976097 96.0 133.992004 97.0 143.034897 224.0 160.061295 845.0 161.045395 999.0 161.064804 171.0 162.022995 727.0 162.066193 242.0 179.056107 531.0 179.389999 66.0 221.066696 521.0 222.981903 63.0 263.077393 119.0 360.210205 59.0 504.122192 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328591 PEPMASS=592.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 380.0736 Da; putative annotation: N/A; putative formula: C30H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328591 SCANS=7052 79.9571 33.0 80.964897 24.0 113.024597 14.0 181.050293 11.0 212.002396 999.0 213.998505 22.0 233.985107 30.0 357.028595 14.0 410.017792 14.0 416.042389 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328592 PEPMASS=571.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 32.9919 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_47.1:scan:2792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328592 SCANS=7053 237.221405 171.0 239.236603 98.0 253.254196 74.0 254.248398 38.0 255.229202 79.0 268.258698 28.0 279.38031 30.0 280.263306 643.0 296.258606 50.0 357.222687 22.0 358.2211 27.0 358.244598 15.0 375.247894 16.0 376.243713 13.0 393.229004 15.0 463.262085 35.0 480.293213 24.0 480.316895 33.0 481.298096 136.0 488.486603 12.0 490.500092 239.0 502.501892 12.0 506.495209 202.0 506.536407 16.0 520.510986 37.0 538.517578 999.0 571.371826 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328593 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 492.2001 Da; putative annotation: N/A; putative formula: C28H33N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G9:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328593 SCANS=7054 57.980499 116.0 59.013302 999.0 65.005302 140.0 66.658302 125.0 71.013199 672.0 72.979897 152.0 73.029099 143.0 85.029297 193.0 87.008698 175.0 89.0242 582.0 91.917099 194.0 101.0243 842.0 113.024696 479.0 114.7677 138.0 116.127098 160.0 119.034897 332.0 138.032196 355.0 153.055893 696.0 203.072906 166.0 340.414612 172.0 355.120087 252.0 419.170807 571.0 544.794006 181.0 581.220276 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328594 PEPMASS=385.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 59.9469 Da; putative annotation: N/A; putative formula: CO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:15921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328594 SCANS=7055 183.011597 337.0 184.0159 31.0 185.007996 96.0 239.074097 27.0 325.184509 999.0 327.187408 205.0 327.208313 10.0 385.154388 34.0 385.260986 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328595 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 146.057 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328595 SCANS=7056 51.071201 55.0 59.0135 62.0 62.303101 57.0 68.363403 63.0 71.013702 91.0 85.029297 198.0 95.013397 82.0 96.852501 69.0 100.985397 72.0 101.060501 112.0 103.003601 119.0 113.024399 897.0 129.019897 89.0 133.013306 71.0 142.075897 64.0 145.050598 999.0 175.024994 171.0 193.035904 315.0 199.011505 71.0 320.93631 268.0 321.083588 161.0 321.117798 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328596 PEPMASS=364.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 152.1868 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_AX5T2:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328596 SCANS=7057 79.957603 37.0 80.965401 46.0 124.007401 24.0 132.045593 84.0 154.061707 55.0 212.002396 999.0 318.07489 23.0 320.106201 41.0 364.047394 47.0 364.06189 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328597 PEPMASS=765.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 558.2575 Da; putative annotation: N/A; putative formula: C29H38N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328597 SCANS=7058 82.952599 14.0 86.859299 14.0 87.007103 63.0 88.495598 13.0 91.942802 36.0 93.033096 478.0 100.291 12.0 114.770798 13.0 135.043793 745.0 137.023102 999.0 163.038803 58.0 178.843002 13.0 179.033905 702.0 207.029099 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328598 PEPMASS=939.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 732.4429 Da; putative annotation: N/A; putative formula: C38H72N2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328598 SCANS=7059 80.507301 14.0 81.170799 13.0 87.007202 56.0 91.943703 30.0 93.033096 304.0 118.041199 18.0 119.048897 66.0 121.028099 67.0 132.519806 14.0 133.028 22.0 135.043793 490.0 137.022995 713.0 138.723495 14.0 157.025497 24.0 159.005005 58.0 161.023102 54.0 163.038498 73.0 177.015793 115.0 179.033905 577.0 185.020996 216.0 203.031799 334.0 207.029099 290.0 229.0112 999.0 247.0224 126.0 263.808685 15.0 266.793213 21.0 269.205902 15.0 763.930481 17.0 892.81897 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328599 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 44.0414 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328599 SCANS=7060 51.050701 27.0 57.033901 43.0 59.013302 999.0 60.016602 36.0 60.897499 27.0 61.823898 25.0 69.007004 30.0 71.013397 202.0 84.564796 29.0 85.029198 49.0 85.603104 31.0 89.0242 298.0 97.029198 41.0 110.193497 36.0 113.024498 80.0 119.035202 53.0 119.740997 40.0 125.319397 32.0 129.019501 49.0 156.518402 34.0 161.0457 65.0 172.100296 37.0 178.123596 47.0 179.056198 298.0 179.107803 328.0 180.110992 45.0 205.086899 58.0 215.507706 36.0 222.675995 34.0 223.097504 243.0 223.134399 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328600 PEPMASS=692.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piroxicam (delta mass: 362.2102 Da; putative annotation: N/A; putative formula: C22H34S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_8NEG:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328600 SCANS=7061 51.611198 14.0 60.557701 20.0 61.401901 16.0 68.411201 14.0 82.698196 15.0 93.046501 54.0 119.051201 49.0 120.526497 15.0 124.945999 16.0 125.007896 27.0 131.038803 213.0 146.0625 745.0 147.045593 26.0 148.053299 18.0 162.068695 79.0 168.998093 103.0 173.474792 61.0 192.014603 55.0 210.025299 174.0 245.622101 17.0 266.096191 543.0 330.058685 999.0 410.467896 16.0 456.696991 17.0 469.862091 17.0 508.972595 16.0 641.201782 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328601 PEPMASS=229.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6-DIHYDROURACIL"" (delta mass: 116.0454 Da; putative annotation: N/A; putative formula: CH4N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328601 SCANS=7062 59.014599 62.0 61.987701 42.0 65.015297 87.0 71.012901 68.0 73.040001 81.0 83.025703 246.0 84.008301 25.0 84.046303 49.0 85.041 50.0 97.044296 186.0 99.021797 134.0 111.0569 99.0 112.029099 713.0 113.035896 802.0 121.063599 59.0 125.033897 482.0 139.047195 32.0 141.065506 704.0 167.045395 70.0 185.056793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328602 PEPMASS=373.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328602 SCANS=7063 59.012199 417.0 108.0205 11.0 121.028198 67.0 122.036201 27.0 137.059692 34.0 145.063995 12.0 146.960205 26.0 147.0439 38.0 149.059692 45.0 161.060501 14.0 163.075806 111.0 165.054993 51.0 174.9552 96.0 191.107193 64.0 205.086502 21.0 207.102798 57.0 295.133789 23.0 304.914703 17.0 313.144806 999.0 331.155304 305.0 373.165894 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328603 PEPMASS=395.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiculisporic acid (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328603 SCANS=7064 59.012402 15.0 101.023102 16.0 102.947502 21.0 112.984703 11.0 124.015198 75.0 145.013107 53.0 146.937302 57.0 190.927399 68.0 211.205902 24.0 221.190399 71.0 239.201401 999.0 255.196396 231.0 265.180695 980.0 283.191406 328.0 289.140503 10.0 291.157898 10.0 305.173309 305.0 327.181091 690.0 351.166412 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328604 PEPMASS=493.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 318.2196 Da; putative annotation: N/A; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:7325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328604 SCANS=7065 57.033199 41.0 59.012501 162.0 60.5485 22.0 62.114498 22.0 71.012398 115.0 75.007301 127.0 77.488197 22.0 83.8013 30.0 85.028099 363.0 87.0075 32.0 89.023102 27.0 91.805199 41.0 95.012497 79.0 99.007301 109.0 103.002502 33.0 103.5802 27.0 105.323997 28.0 113.023003 284.0 117.018097 53.0 129.0186 28.0 132.761505 25.0 139.311996 30.0 174.408798 28.0 175.024399 54.0 240.788803 27.0 295.648102 28.0 299.202087 192.0 317.177307 32.0 317.2117 999.0 493.2323 38.0 493.286285 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328605 PEPMASS=476.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 283.1969 Da; putative annotation: N/A; putative formula: C16H29NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328605 SCANS=7066 59.012402 492.0 59.818001 97.0 67.872299 113.0 68.433701 106.0 71.012299 402.0 72.991699 320.0 73.028099 113.0 75.007202 209.0 76.021202 462.0 79.017601 102.0 85.028 999.0 89.023201 146.0 95.012398 208.0 99.007401 185.0 101.023003 226.0 103.002098 258.0 104.374001 100.0 112.849701 125.0 113.023003 885.0 117.018501 121.0 131.033707 140.0 142.069794 124.0 150.272202 103.0 193.034607 448.0 202.082108 119.0 470.987488 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328606 PEPMASS=725.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 534.1008 Da; putative annotation: N/A; putative formula: C30H22N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:6370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328606 SCANS=7067 55.0173 13.0 57.033001 78.0 58.036098 16.0 59.0121 22.0 71.0121 28.0 72.991402 23.0 83.0121 15.0 84.019897 38.0 85.027802 999.0 86.031097 147.0 87.007004 14.0 87.031898 44.0 92.191399 22.0 101.022903 20.0 103.002098 21.0 111.007202 730.0 115.002403 15.0 129.017899 164.0 129.027695 11.0 130.021301 21.0 134.035797 10.0 135.043503 14.0 147.028503 91.0 148.031906 18.0 154.997192 148.0 173.007904 495.0 175.038803 27.0 179.0336 44.0 191.000595 12.0 191.0186 499.0 192.022095 60.0 193.022995 51.0 193.049301 62.0 194.053299 23.0 195.055496 10.0 209.029495 142.0 337.092407 15.0 338.097107 11.0 353.052307 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328607 PEPMASS=205.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ser (delta mass: 44.0265 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0005_MX746106_negBA_48-048:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328607 SCANS=7068 58.031399 59.0 74.0271 306.0 87.055099 179.0 99.061699 172.0 113.033897 102.0 115.050903 21.0 131.047806 999.0 143.0439 69.0 161.057907 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328608 PEPMASS=659.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 510.283 Da; putative annotation: N/A; putative formula: C27H42O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:11830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328608 SCANS=7069 52.139801 140.0 52.6035 96.0 53.479698 99.0 55.101501 99.0 56.805401 103.0 57.484402 104.0 59.0131 999.0 71.013199 865.0 73.028801 209.0 78.1651 141.0 85.028999 156.0 89.024002 707.0 91.913803 213.0 101.024101 798.0 108.713303 130.0 109.490196 120.0 110.002502 136.0 112.985603 368.0 113.024399 367.0 126.292999 115.0 131.034897 441.0 149.045105 190.0 174.955994 140.0 188.514404 126.0 191.056 418.0 193.338501 122.0 205.086899 205.0 212.6474 135.0 216.457703 127.0 319.762299 140.0 327.125214 186.0 472.505188 170.0 565.06012 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328609 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 77.9868 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_0:scan:4428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328609 SCANS=7070 59.012798 96.0 63.370998 17.0 65.614197 18.0 68.0186 18.0 68.994797 31.0 71.012802 70.0 73.028503 43.0 74.023399 33.0 87.007896 39.0 89.0233 204.0 101.023003 128.0 112.984398 192.0 113.023201 140.0 119.033897 87.0 123.0317 31.0 125.023804 21.0 131.034393 26.0 143.034302 47.0 161.044098 112.0 164.070297 34.0 179.055298 121.0 199.071701 26.0 210.959305 19.0 212.0746 187.0 212.360504 18.0 213.077896 34.0 213.160095 48.0 250.160904 18.0 255.006393 31.0 257.041901 28.0 257.1474 21.0 314.987213 22.0 323.096893 99.0 341.108185 999.0 342.111603 72.0 375.174103 25.0 379.936615 19.0 383.119293 283.0 418.108704 51.0 419.095612 537.0 419.151489 30.0 419.198303 27.0 419.25531 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328610 PEPMASS=338.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 170.0561 Da; putative annotation: N/A; putative formula: C12H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S2_W1:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328610 SCANS=7071 58.0284 34.0 61.990101 139.0 91.054199 484.0 107.039101 91.0 121.054802 146.0 122.061203 536.0 123.065804 880.0 135.0466 51.0 136.036499 154.0 150.052994 999.0 151.059998 921.0 166.054199 341.0 167.056793 627.0 168.064804 943.0 169.047501 258.0 169.070206 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328611 PEPMASS=255.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 57.9585 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:36_OS6_M_SAMPLE_Env_C12_Neg:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328611 SCANS=7072 74.960403 999.0 77.887398 16.0 80.049103 22.0 81.033096 41.0 82.028297 367.0 83.049004 16.0 84.0439 39.0 85.028099 44.0 92.049004 109.0 94.028397 87.0 98.960403 220.0 100.976196 71.0 107.036301 37.0 108.043999 716.0 109.028 18.0 110.023102 25.0 110.059898 33.0 112.038902 180.0 119.926598 15.0 124.038902 55.0 126.054802 35.0 136.039001 824.0 137.542404 15.0 182.117004 22.0 184.875305 32.0 198.039597 87.0 202.885406 35.0 207.929504 15.0 217.849106 20.0 219.844894 951.0 237.895996 16.0 255.823303 30.0 255.998795 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328612 PEPMASS=565.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 390.3155 Da; putative annotation: N/A; putative formula: C18H44N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:5565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328612 SCANS=7073 57.033001 18.0 59.012402 168.0 71.012497 82.0 72.991699 44.0 75.007301 178.0 78.957603 16.0 85.028503 387.0 87.007401 78.0 89.023201 62.0 92.660896 39.0 95.012398 128.0 99.007797 194.0 103.002502 73.0 111.007202 13.0 113.023201 999.0 113.029999 10.0 115.001999 46.0 117.017899 139.0 129.017395 71.0 157.012894 39.0 172.039795 68.0 172.957901 12.0 173.044296 14.0 173.613495 10.0 175.023804 119.0 256.570709 10.0 330.081085 11.0 368.36441 11.0 389.30661 743.0 391.287811 20.0 518.256714 12.0 565.331177 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328613 PEPMASS=213.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutamine (delta mass: 67.9863 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328613 SCANS=7074 61.986698 11.0 101.070297 10.0 109.0392 22.0 125.033897 29.0 127.049698 188.0 128.033707 69.0 128.958099 13.0 145.060394 999.0 145.096893 18.0 168.014008 141.0 196.009003 91.0 212.999298 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328614 PEPMASS=617.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 292.0656 Da; putative annotation: N/A; putative formula: C8H12N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:4258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328614 SCANS=7075 78.136101 12.0 90.864502 11.0 119.050598 35.0 122.560303 10.0 126.055603 21.0 128.035995 36.0 155.207901 12.0 170.005096 21.0 183.011398 510.0 184.020706 45.0 197.028305 41.0 213.087997 13.0 273.057495 10.0 291.067596 95.0 325.1828 999.0 326.185791 45.0 339.208893 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328615 PEPMASS=294.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 82.094 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328615 SCANS=7076 71.012299 23.0 79.955803 100.0 80.9636 131.0 101.022797 14.0 113.022598 14.0 131.035904 90.0 132.043701 97.0 161.043701 17.0 174.054306 18.0 212.000397 999.0 213.003494 41.0 294.039612 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328616 PEPMASS=254.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 43.9906 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328616 SCANS=7077 68.9944 72.0 123.033302 480.0 136.114105 202.0 148.039597 70.0 149.049103 141.0 149.062302 70.0 163.0616 147.0 192.104706 999.0 210.111099 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328617 PEPMASS=807.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 628.2006 Da; putative annotation: N/A; putative formula: C34H28N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328617 SCANS=7078 58.005402 17.0 59.013199 127.0 68.997704 15.0 69.034103 58.0 71.013397 192.0 72.992699 24.0 85.029099 16.0 87.008598 22.0 89.0242 420.0 99.008698 14.0 101.024399 198.0 113.024399 115.0 119.035004 197.0 121.029602 44.0 127.039902 14.0 131.035095 22.0 143.035004 49.0 149.0457 17.0 153.055496 14.0 161.045395 50.0 179.056198 262.0 179.070404 12.0 197.081894 16.0 223.061203 238.0 359.134796 14.0 371.0979 13.0 403.124695 999.0 807.257812 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328618 PEPMASS=731.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 552.3144 Da; putative annotation: N/A; putative formula: C26H48O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328618 SCANS=7079 59.013 529.0 71.013199 644.0 73.028801 76.0 85.028999 198.0 89.024002 484.0 101.024101 496.0 113.024902 217.0 115.668404 83.0 119.035004 260.0 126.990601 80.0 143.0345 122.0 161.045197 118.0 171.177094 90.0 179.056595 332.0 221.066696 109.0 288.696991 93.0 509.296112 286.0 671.351196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328619 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 48.0276 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:5931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328619 SCANS=7080 79.018501 15.0 108.021698 12.0 109.029404 35.0 120.021797 27.0 123.045197 26.0 125.0243 11.0 138.032196 14.0 139.0401 62.0 144.066605 24.0 148.016602 481.0 149.019608 34.0 153.055695 538.0 154.059097 58.0 163.0401 995.0 164.043503 112.0 166.026993 49.0 169.014206 12.0 181.050598 999.0 182.053894 126.0 196.037704 54.0 211.061096 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328620 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1687_Naive_plus_ABX_spleen_P79_1_20200814223540:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328620 SCANS=7081 52.916302 13.0 53.769901 14.0 56.0509 12.0 60.0811 13.0 89.492599 13.0 101.617302 15.0 121.5205 13.0 127.8601 12.0 132.044907 117.0 133.0289 30.0 159.032104 97.0 160.039597 999.0 160.050598 21.0 181.749496 14.0 186.065094 16.0 188.034805 321.0 206.045502 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328621 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coniferyl alcohol (delta mass: 282.0947 Da; putative annotation: N/A; putative formula: C8H6N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8206:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328621 SCANS=7082 87.866798 23.0 146.038803 100.0 160.013794 48.0 161.0634 44.0 163.044601 54.0 164.0457 268.0 179.071899 999.0 461.160492 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328622 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.1687 Da; putative annotation: N/A; putative formula: C12H23N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_69NEG:scan:5367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328622 SCANS=7083 51.987701 32.0 52.011902 31.0 58.857101 29.0 66.8731 31.0 70.754402 31.0 71.013901 34.0 75.008904 41.0 85.029999 473.0 86.387199 30.0 87.009102 42.0 95.014503 143.0 99.009499 145.0 101.762299 31.0 103.004204 44.0 111.294296 28.0 113.025101 873.0 115.004303 46.0 117.019897 62.0 127.871002 79.0 175.026199 145.0 186.593597 31.0 296.131592 80.0 297.139313 703.0 312.162903 624.0 410.901306 33.0 416.060699 41.0 456.075195 365.0 488.066895 107.0 488.104889 152.0 488.196503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328623 PEPMASS=845.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 504.1689 Da; putative annotation: N/A; putative formula: C24H32N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328623 SCANS=7084 59.013901 77.0 71.012901 85.0 71.013496 129.0 71.014099 125.0 71.014603 79.0 89.022301 107.0 89.023102 217.0 89.023903 334.0 89.024696 333.0 89.025497 214.0 89.026299 103.0 101.022903 123.0 101.023903 181.0 101.024902 167.0 101.025803 104.0 113.023201 116.0 113.024399 148.0 113.025497 113.0 119.033798 101.0 119.035004 124.0 119.036301 92.0 143.033295 78.0 143.034897 99.0 161.041397 77.0 161.043396 138.0 161.045303 190.0 161.047195 158.0 161.049194 94.0 179.049103 148.0 179.051407 438.0 179.053604 758.0 179.055893 999.0 179.058197 791.0 179.060501 465.0 179.062698 156.0 221.060593 91.0 221.063705 152.0 221.066803 186.0 221.069901 138.0 221.072998 78.0 341.100586 92.0 341.106598 137.0 341.112488 128.0 341.1185 80.0 503.134308 165.0 503.144989 355.0 503.155701 559.0 503.166412 579.0 503.177185 381.0 503.187805 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328624 PEPMASS=275.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 126.0079 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328624 SCANS=7085 50.326302 91.0 59.013599 466.0 66.935204 92.0 67.811996 618.0 67.816803 246.0 71.013199 434.0 89.024002 948.0 101.023903 184.0 113.024002 117.0 116.928398 999.0 118.9263 177.0 119.034897 102.0 129.018799 186.0 131.034195 164.0 145.061096 166.0 149.0448 207.0 169.451004 113.0 173.026505 135.0 174.007004 137.0 195.050095 144.0 229.049301 138.0 274.878693 155.0 275.080292 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328625 PEPMASS=393.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 214.0837 Da; putative annotation: N/A; putative formula: C10H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328625 SCANS=7086 59.012501 616.0 60.975399 87.0 64.910301 91.0 71.012497 626.0 72.113998 85.0 72.9916 116.0 85.028198 161.0 88.766296 91.0 89.023003 121.0 95.012604 98.0 101.022903 330.0 111.007202 151.0 113.023003 117.0 119.033997 119.0 119.048698 174.0 127.351601 103.0 139.074005 148.0 145.944 94.0 148.551697 84.0 149.022507 105.0 150.030807 142.0 151.0755 102.0 156.492706 97.0 181.070404 308.0 195.049194 222.0 199.303101 97.0 213.076706 212.0 213.725998 88.0 221.741394 99.0 248.638504 98.0 271.060913 189.0 282.07489 99.0 301.107086 195.0 370.348694 101.0 393.046692 231.0 393.14151 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328626 PEPMASS=247.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 104.0004 Da; putative annotation: N/A; putative formula: C5N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328626 SCANS=7087 52.452 90.0 55.7365 87.0 63.742599 101.0 69.288803 99.0 70.127701 99.0 72.114098 102.0 73.450104 93.0 74.132896 104.0 79.955902 205.0 81.4478 114.0 84.703697 92.0 122.031403 205.0 130.620407 95.0 143.978302 277.0 144.981598 469.0 159.002502 127.0 160.005096 369.0 184.000198 180.0 202.992294 116.0 203.995193 999.0 247.985107 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328627 PEPMASS=953.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:6249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328627 SCANS=7088 98.393997 21.0 152.993805 29.0 152.994797 34.0 152.995804 23.0 222.998596 26.0 223.000397 30.0 223.002197 22.0 241.005997 50.0 241.007996 93.0 241.009995 133.0 241.011993 118.0 241.014008 71.0 241.016006 29.0 283.254913 20.0 283.257385 63.0 283.26001 113.0 283.262512 154.0 283.265106 129.0 283.2677 77.0 283.270203 29.0 297.037292 21.0 303.224701 63.0 303.227509 124.0 303.230286 186.0 303.233185 177.0 303.235992 111.0 303.2388 50.0 419.245697 43.0 419.250397 73.0 419.255005 92.0 419.259613 69.0 419.264191 39.0 581.292297 45.0 581.299927 74.0 581.307373 90.0 581.31488 66.0 581.322388 36.0 599.312378 22.0 599.320312 23.0 885.460999 22.0 885.47522 26.0 885.489319 56.0 885.503479 178.0 885.517578 481.0 885.531799 806.0 885.545898 999.0 885.56012 746.0 885.574219 424.0 885.588318 132.0 885.602478 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328628 PEPMASS=555.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 214.1212 Da; putative annotation: N/A; putative formula: C12H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328628 SCANS=7089 59.012402 132.0 66.434601 78.0 71.012497 602.0 76.234596 62.0 85.028 144.0 86.275803 74.0 87.007599 146.0 87.709602 63.0 89.023003 633.0 101.023201 514.0 109.047501 67.0 113.023003 300.0 119.033699 233.0 122.1717 69.0 133.433197 75.0 138.049194 80.0 142.642303 77.0 145.0495 113.0 161.044907 171.0 163.059998 249.0 171.138199 86.0 179.055099 205.0 181.070694 281.0 183.102005 913.0 185.117096 507.0 197.117401 266.0 199.133698 239.0 205.071701 128.0 225.112503 253.0 227.128799 169.0 323.096405 169.0 325.114105 999.0 341.108704 396.0 343.124603 862.0 450.870789 85.0 509.225189 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328629 PEPMASS=538.833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 359.7766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328629 SCANS=7090 58.0047 68.0 59.012501 617.0 68.996803 140.0 69.033302 268.0 71.012497 486.0 71.016502 26.0 72.991699 78.0 83.012604 27.0 85.028198 98.0 87.007401 48.0 89.023201 879.0 95.012604 57.0 95.049004 921.0 99.007301 35.0 99.0439 31.0 101.016296 34.0 101.023102 700.0 111.007599 479.0 113.023201 316.0 119.033897 320.0 121.028503 268.0 123.0439 54.0 127.038902 191.0 131.033798 49.0 139.002701 340.0 139.039001 572.0 139.049805 34.0 143.033798 57.0 147.044205 118.0 149.023499 795.0 149.043198 41.0 153.055099 72.0 161.0448 56.0 165.054794 71.0 179.055603 200.0 181.050293 30.0 191.034302 78.0 195.066193 70.0 197.080994 47.0 209.045105 25.0 223.060593 351.0 275.057007 275.0 275.092804 999.0 307.082611 937.0 327.087402 86.0 345.0979 190.0 371.095612 30.0 377.124298 599.0 403.125702 107.0 539.177185 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328630 PEPMASS=340.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.0169 Da; putative annotation: N/A; putative formula: C4H8N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328630 SCANS=7091 59.0168 739.0 71.016502 393.0 89.0271 769.0 101.026802 615.0 113.024498 217.0 119.041702 509.0 143.037704 139.0 161.0448 999.0 164.036499 299.0 179.052902 585.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328631 PEPMASS=573.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 394.3582 Da; putative annotation: N/A; putative formula: C29H46) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328631 SCANS=7092 59.0159 392.0 59.051399 13.0 71.015701 226.0 73.029198 14.0 83.018402 15.0 85.031097 60.0 87.0084 47.0 88.749901 71.0 89.026001 999.0 89.0783 24.0 101.026398 353.0 107.315804 26.0 113.0271 288.0 119.035797 914.0 125.028198 14.0 131.033401 159.0 143.035095 146.0 149.0448 159.0 159.031097 87.0 161.044495 397.0 179.055893 353.0 211.1241 24.0 279.23111 143.0 293.214691 70.0 311.217712 29.0 573.38092 68.0 573.418274 858.0 573.472778 117.0 573.499329 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328632 PEPMASS=502.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 161.0331 Da; putative annotation: N/A; putative formula: C6H11NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328632 SCANS=7093 89.025398 97.0 101.025299 50.0 113.026199 41.0 119.035599 72.0 143.033401 60.0 160.060806 56.0 161.045395 219.0 179.056 999.0 221.067505 393.0 251.076599 64.0 263.078186 37.0 281.088806 175.0 323.098907 298.0 341.110291 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328633 PEPMASS=473.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 384.2503 Da; putative annotation: N/A; putative formula: C25H38O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328633 SCANS=7094 54.962601 13.0 57.227699 14.0 59.009399 34.0 59.012501 999.0 59.015598 15.0 71.012299 177.0 72.991501 49.0 73.028099 25.0 73.117104 13.0 77.537697 14.0 78.957802 15.0 83.012199 19.0 85.028 51.0 87.007103 22.0 89.023003 272.0 96.655701 14.0 99.007202 28.0 101.023102 205.0 102.128502 18.0 102.276199 15.0 113.022903 75.0 119.0336 115.0 121.028099 30.0 133.028198 38.0 135.044006 182.0 137.023102 25.0 147.296799 17.0 161.022903 169.0 161.0439 33.0 165.091003 133.0 179.034393 56.0 179.054703 28.0 195.047302 20.0 275.202606 21.0 293.211487 33.0 299.395599 14.0 352.948792 16.0 390.023285 18.0 395.536591 19.0 414.353394 14.0 455.266388 24.0 473.274414 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328634 PEPMASS=845.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 666.1747 Da; putative annotation: N/A; putative formula: C38H34O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328634 SCANS=7095 59.012501 381.0 69.032997 23.0 71.008499 24.0 71.012398 480.0 72.991699 136.0 73.028 85.0 83.012299 29.0 85.028099 171.0 87.007401 129.0 89.023003 999.0 91.797401 28.0 95.012398 47.0 97.028 58.0 99.007301 84.0 101.023003 721.0 109.028 23.0 110.974098 64.0 113.023003 663.0 113.030998 28.0 115.038498 22.0 119.0336 464.0 123.043701 44.0 125.023102 212.0 131.033707 94.0 135.043793 86.0 139.038406 23.0 141.018097 36.0 143.033798 172.0 149.044296 48.0 151.038895 29.0 161.044296 266.0 161.057007 23.0 167.033905 23.0 179.034103 143.0 179.055206 487.0 180.058105 23.0 185.044205 23.0 197.044495 295.0 203.055496 36.0 221.044495 28.0 221.065994 474.0 239.055695 53.0 245.066498 27.0 263.078003 43.0 323.0979 51.0 365.107208 22.0 383.118713 233.0 485.148987 30.0 545.169495 25.0 809.25238 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328635 PEPMASS=417.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-4,6-dinitrophenol (delta mass: 220.01 Da; putative annotation: N/A; putative formula: C13H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:7598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328635 SCANS=7096 59.849201 24.0 64.018898 55.0 65.039398 122.0 66.5438 36.0 67.018799 31.0 68.660797 26.0 77.231796 31.0 80.025803 29.0 81.034897 36.0 93.034798 86.0 109.029503 920.0 110.024803 60.0 121.029503 55.0 133.319702 29.0 136.281204 25.0 137.024597 999.0 138.020493 109.0 139.028198 38.0 140.035507 461.0 150.020004 324.0 154.150101 33.0 160.592194 28.0 166.015305 80.0 166.911697 27.0 167.022903 214.0 180.017899 793.0 197.020706 471.0 212.009094 78.0 214.213699 27.0 218.924896 23.0 221.736099 26.0 252.043793 48.0 257.316589 25.0 361.178986 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328636 PEPMASS=397.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 220.1123 Da; putative annotation: N/A; putative formula: C6H18N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328636 SCANS=7097 57.034302 56.0 59.013599 95.0 59.731098 12.0 69.034203 12.0 71.013603 186.0 72.992897 21.0 75.004898 11.0 75.008598 138.0 85.029297 77.0 87.008598 100.0 89.0242 31.0 96.960098 13.0 99.008598 52.0 101.024399 18.0 103.552597 10.0 104.928902 14.0 113.024696 19.0 114.027298 10.0 115.040001 13.0 129.019394 92.0 131.034897 29.0 148.918793 16.0 159.0298 22.0 177.022995 26.0 177.040894 999.0 177.128906 222.0 195.051804 66.0 221.118393 13.0 311.133789 12.0 381.997498 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328637 PEPMASS=593.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1377 Da; putative annotation: N/A; putative formula: C18H27N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328637 SCANS=7098 51.865501 164.0 59.012501 483.0 71.012604 237.0 78.088799 165.0 89.023201 686.0 100.499001 155.0 101.022903 234.0 113.022697 302.0 115.477097 181.0 159.816498 165.0 161.044006 360.0 179.055206 184.0 212.096695 161.0 251.076706 999.0 252.668701 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328638 PEPMASS=597.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 135.9765 Da; putative annotation: N/A; putative formula: C2H4N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097024_n:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328638 SCANS=7099 58.0844 45.0 59.012402 343.0 65.214699 52.0 66.3564 48.0 68.068901 44.0 71.012299 115.0 85.027901 79.0 101.023102 149.0 108.059196 50.0 111.008102 59.0 113.022903 108.0 125.095703 116.0 137.023804 58.0 137.059601 279.0 149.166 50.0 149.911606 57.0 171.101501 94.0 187.097305 75.0 263.351196 51.0 299.165314 854.0 314.087402 65.0 321.146912 578.0 362.706604 60.0 459.201904 73.0 461.218109 855.0 462.617615 58.0 473.428802 58.0 483.200989 999.0 510.273407 58.0 539.843811 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328639 PEPMASS=829.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 406.1263 Da; putative annotation: Salicortin; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-pt01x_ISTDmix-BioS-pt01x_1_Rg70to1050-CE102040-root-S1_Run1048:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328639 SCANS=7100 59.856602 15.0 64.194901 14.0 67.437302 14.0 79.0186 18.0 80.780602 17.0 83.050003 68.0 85.029099 18.0 94.6399 15.0 101.0243 27.0 107.013702 38.0 109.029297 38.0 111.044998 45.0 111.452904 16.0 113.025101 18.0 121.029602 70.0 123.0093 29.0 123.045097 172.0 125.024101 33.0 133.029297 22.0 137.024307 90.0 149.024094 18.0 151.003601 235.0 153.019196 73.0 155.035095 132.0 161.0457 82.0 163.039597 48.0 177.018204 21.0 197.061401 27.0 242.058701 364.0 243.066299 192.0 285.098114 48.0 297.061188 180.0 298.300415 18.0 307.644287 18.0 313.997803 16.0 317.088013 31.0 405.118988 999.0 423.129608 431.0 436.607208 22.0 523.90448 18.0 757.274902 24.0 829.247314 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328640 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 328.1155 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_F12:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328640 SCANS=7101 52.6982 16.0 54.452801 15.0 55.301399 15.0 56.364399 16.0 59.0131 39.0 59.7146 14.0 60.364601 19.0 69.774101 19.0 70.422997 15.0 71.013298 76.0 71.974899 15.0 78.958397 28.0 80.818001 19.0 81.034103 32.0 83.013496 34.0 84.1744 18.0 85.007599 18.0 85.029099 45.0 96.993103 21.0 101.0243 97.0 107.013496 28.0 108.021797 87.0 109.029602 40.0 111.0084 26.0 113.024498 57.0 119.189003 18.0 122.969498 30.0 123.009003 46.0 123.044998 202.0 142.291199 16.0 151.003601 161.0 151.040298 38.0 152.011703 157.0 153.019501 242.0 154.026993 22.0 161.023895 18.0 161.045502 24.0 166.0271 82.0 167.035004 999.0 168.042801 987.0 179.901794 21.0 183.066406 331.0 220.873901 19.0 247.598907 19.0 251.058105 33.0 296.053894 78.0 311.076996 701.0 395.710693 23.0 427.987396 20.0 495.150208 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328641 PEPMASS=1151.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 810.2739 Da; putative annotation: Verbascose; putative formula: C30H50O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328641 SCANS=7102 59.014099 91.0 59.2374 41.0 61.993999 47.0 71.014198 159.0 73.0299 224.0 83.014297 80.0 85.030296 61.0 89.025002 258.0 97.0299 148.0 101.025101 437.0 113.024803 199.0 115.040901 50.0 119.035896 155.0 125.024498 55.0 125.272499 44.0 143.036102 194.0 161.046402 999.0 179.056793 370.0 221.067398 425.0 263.076904 108.0 314.127014 49.0 341.108795 212.0 382.541504 46.0 383.118805 499.0 425.130188 145.0 503.168304 64.0 545.173523 537.0 587.18689 127.0 629.384888 45.0 707.228577 394.0 869.279724 169.0 981.67572 46.0 1000.854187 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328642 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0591 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N9_neg_2:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328642 SCANS=7103 59.012798 597.0 62.0825 194.0 71.012901 299.0 73.028603 188.0 75.007698 389.0 79.920197 153.0 87.007599 182.0 89.023399 995.0 98.939796 172.0 101.023598 547.0 105.018303 206.0 113.0233 233.0 113.757896 181.0 119.033997 493.0 121.175201 165.0 125.057404 999.0 132.818405 168.0 137.0578 237.0 145.464493 169.0 179.056396 333.0 197.088394 286.0 201.693207 179.0 225.077698 283.0 341.108795 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328643 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 178.0488 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328643 SCANS=7104 50.926899 59.0 53.492001 55.0 54.541698 51.0 56.061501 54.0 59.012402 248.0 60.0522 62.0 71.012001 259.0 75.349197 65.0 76.179199 68.0 82.9524 558.0 85.028503 136.0 89.023201 999.0 92.660103 135.0 101.023499 138.0 104.658798 59.0 113.023102 453.0 131.034103 703.0 143.930603 71.0 146.044907 590.0 149.044495 523.0 185.599304 75.0 190.071793 115.0 191.057297 106.0 202.787003 65.0 220.532806 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328644 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 252.0998 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328644 SCANS=7105 54.977699 95.0 57.0331 134.0 59.012402 357.0 69.445503 102.0 71.012299 403.0 72.9916 121.0 74.679199 92.0 75.007301 216.0 85.028198 732.0 87.007301 320.0 95.012398 161.0 97.028099 159.0 99.007599 251.0 111.209801 97.0 112.525002 100.0 113.022903 843.0 130.451599 125.0 135.044205 999.0 141.584198 109.0 156.2379 118.0 175.023407 161.0 175.038101 231.0 191.070602 151.0 251.054703 182.0 251.093002 654.0 283.93219 119.0 326.290894 114.0 427.126495 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328645 PEPMASS=756.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_90.POOL.5:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328645 SCANS=7106 140.012604 25.0 196.041107 13.0 227.202499 90.0 253.217499 843.0 255.233002 448.0 281.248505 197.0 450.279114 13.0 452.276001 46.0 688.491272 999.0 756.475586 179.0 756.545593 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328646 PEPMASS=270.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 95.037 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328646 SCANS=7107 57.034302 17.0 59.013599 148.0 71.013702 62.0 72.992996 22.0 73.029404 12.0 75.008698 105.0 85.029404 339.0 87.008598 59.0 89.0243 41.0 94.029701 484.0 95.013802 116.0 99.008698 164.0 103.0037 72.0 111.008698 12.0 113.024399 999.0 115.003502 41.0 117.019203 97.0 129.019302 77.0 157.014206 33.0 175.024704 190.0 270.061798 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328647 PEPMASS=288.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1E:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328647 SCANS=7108 50.885101 22.0 51.7458 25.0 66.131599 22.0 79.157799 22.0 88.040001 52.0 110.068199 35.0 110.072098 541.0 115.280403 23.0 120.691002 24.0 127.050903 38.0 128.786194 26.0 133.269897 23.0 134.977203 24.0 137.0354 30.0 154.061905 566.0 163.098404 80.0 173.457596 92.0 189.084793 24.0 225.099106 999.0 263.932312 22.0 286.821808 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328648 PEPMASS=393.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 218.0577 Da; putative annotation: N/A; putative formula: C12H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328648 SCANS=7109 57.034199 10.0 59.013599 100.0 71.013603 40.0 72.993103 15.0 73.029404 17.0 75.008598 72.0 85.029404 225.0 87.008598 45.0 89.024399 29.0 92.064903 16.0 95.013901 74.0 99.008598 135.0 100.964104 11.0 103.0037 97.0 104.708298 10.0 113.024399 999.0 115.003403 22.0 117.019096 83.0 129.019302 67.0 134.037201 65.0 136.863693 10.0 149.060699 325.0 150.377808 11.0 157.015106 24.0 175.024704 252.0 217.050293 118.0 217.087006 22.0 237.994095 12.0 238.997696 19.0 252.172806 11.0 267.126312 13.0 313.10849 122.0 325.092987 332.0 349.202301 19.0 393.065094 235.0 393.193787 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328649 PEPMASS=429.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.0475 Da; putative annotation: N/A; putative formula: C9H10N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328649 SCANS=7110 51.458099 21.0 55.213299 24.0 59.0135 117.0 71.013603 120.0 72.992897 103.0 75.008598 102.0 85.029404 261.0 87.008598 35.0 89.0242 74.0 95.013702 79.0 99.008598 84.0 101.024002 34.0 103.003502 118.0 113.024399 999.0 117.019402 41.0 129.018906 35.0 131.034195 51.0 137.723206 32.0 157.013596 32.0 160.643295 30.0 175.024796 222.0 180.320496 32.0 185.118195 67.0 193.035294 393.0 194.578705 31.0 253.144897 126.0 429.160187 305.0 429.213715 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328650 PEPMASS=458.839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 309.7933 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328650 SCANS=7111 55.798801 40.0 59.012798 79.0 59.616798 34.0 61.9874 51.0 63.1675 36.0 71.012703 180.0 73.028297 46.0 85.028297 79.0 89.023499 281.0 101.0233 91.0 113.0233 289.0 114.828903 48.0 124.564796 40.0 131.033997 613.0 146.959396 53.0 149.044601 235.0 172.843506 43.0 174.955399 999.0 179.7323 33.0 192.496002 37.0 233.063904 44.0 263.076904 84.0 304.913391 93.0 422.785614 38.0 458.905792 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328651 PEPMASS=545.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.1679 Da; putative annotation: N/A; putative formula: C9H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328651 SCANS=7112 59.013199 495.0 61.987701 26.0 71.013298 395.0 72.9925 41.0 73.0289 62.0 83.013496 28.0 83.049797 362.0 85.028999 106.0 89.021301 42.0 89.024002 909.0 90.027496 27.0 91.913597 68.0 93.034302 47.0 95.013603 27.0 96.6334 25.0 98.819603 24.0 99.008499 28.0 101.0242 382.0 101.0606 99.0 109.029297 79.0 112.985497 25.0 113.024399 323.0 119.034798 331.0 121.029404 331.0 122.0326 35.0 131.035004 58.0 137.067902 28.0 137.222702 25.0 140.876205 30.0 143.034805 84.0 143.857193 25.0 149.045395 30.0 151.750397 28.0 161.045197 140.0 169.014206 71.0 179.055801 173.0 189.0923 77.0 205.086899 580.0 205.096207 48.0 206.090698 82.0 221.796707 24.0 300.026886 46.0 300.998413 64.0 301.035614 120.0 311.128815 999.0 312.132385 261.0 312.903992 27.0 392.926392 26.0 494.388489 26.0 509.759796 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328652 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:11512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328652 SCANS=7113 53.219101 49.0 56.727001 46.0 59.0131 105.0 71.013199 189.0 73.028702 50.0 74.594597 54.0 83.013397 66.0 83.810699 51.0 85.028999 85.0 85.917099 45.0 87.0084 92.0 87.035103 63.0 87.557602 47.0 89.024002 193.0 99.008598 90.0 101.024101 144.0 101.0606 712.0 103.516502 60.0 104.1744 58.0 104.403297 48.0 109.029297 91.0 113.024696 83.0 122.0373 162.0 125.0243 134.0 131.034805 65.0 135.045303 87.0 143.0354 65.0 145.029694 58.0 151.882797 64.0 163.040405 56.0 169.014099 131.0 190.445602 57.0 191.107803 100.0 225.554703 56.0 246.582901 57.0 284.032715 93.0 285.040192 408.0 300.998413 64.0 313.144196 365.0 314.146912 70.0 331.15509 999.0 332.15921 156.0 373.16571 99.0 409.008514 67.0 475.197815 263.0 476.200287 109.0 482.502289 81.0 493.207306 363.0 577.264282 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328653 PEPMASS=767.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 618.2011 Da; putative annotation: N/A; putative formula: C37H34N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328653 SCANS=7114 59.012699 121.0 70.2267 40.0 71.012703 153.0 73.028397 130.0 85.028397 93.0 86.631897 35.0 87.007896 60.0 89.023399 999.0 98.497002 36.0 101.023598 328.0 113.023499 332.0 119.0336 71.0 128.034897 38.0 131.034103 664.0 143.033707 34.0 149.044907 363.0 161.044205 112.0 173.291702 35.0 179.055695 88.0 191.054901 58.0 203.054993 54.0 219.054901 35.0 221.066696 190.0 226.683197 37.0 245.066696 62.0 261.003815 32.0 263.078094 214.0 263.104706 55.0 281.089996 93.0 317.145905 67.0 323.099304 57.0 335.096588 63.0 357.090698 37.0 383.117706 56.0 395.116699 214.0 455.141815 74.0 467.140198 141.0 527.159302 140.0 767.221375 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328654 PEPMASS=707.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 354.1686 Da; putative annotation: N/A; putative formula: C19H30O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC3:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328654 SCANS=7115 59.012199 86.0 71.0121 63.0 75.007103 55.0 85.027901 159.0 87.007004 34.0 89.022797 27.0 91.906197 19.0 95.012398 50.0 99.007202 74.0 103.0019 41.0 113.022903 406.0 115.002098 25.0 117.017799 43.0 129.017807 30.0 175.023697 92.0 177.127502 518.0 178.130997 20.0 353.160797 999.0 354.164795 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328655 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 142.0998 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328655 SCANS=7116 57.0341 31.0 58.029301 46.0 59.013302 319.0 71.013496 162.0 72.992798 301.0 73.029198 111.0 75.008499 39.0 79.9571 51.0 80.964897 18.0 83.013496 19.0 85.029297 331.0 87.008598 24.0 89.0243 148.0 90.985802 274.0 95.013802 112.0 99.008797 72.0 99.056297 72.0 99.081497 27.0 101.024399 131.0 103.0037 188.0 113.024597 834.0 115.003998 14.0 116.017502 18.0 116.050903 40.0 117.019798 20.0 124.007401 43.0 129.019501 46.0 129.074493 78.0 131.035004 154.0 133.014297 52.0 143.046204 366.0 145.069504 15.0 147.085205 29.0 157.014206 45.0 159.102707 322.0 160.040298 77.0 160.106094 17.0 163.025101 32.0 163.0802 28.0 173.064301 55.0 175.024902 110.0 191.074799 192.0 193.0354 999.0 207.069504 39.0 239.093094 14.0 257.187286 16.0 271.154388 15.0 299.196991 21.0 334.133209 136.0 335.136108 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328656 PEPMASS=382.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 207.0529 Da; putative annotation: N/A; putative formula: C10H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328656 SCANS=7117 52.6852 38.0 54.737999 40.0 71.013397 76.0 71.957802 39.0 75.0084 49.0 85.028999 361.0 95.013603 73.0 96.960098 204.0 99.008797 98.0 99.830002 46.0 103.003502 80.0 113.024597 881.0 139.214294 56.0 160.041 109.0 162.056305 733.0 175.025208 56.0 188.035599 110.0 190.304703 61.0 206.045807 999.0 213.006699 60.0 314.071808 89.0 367.520508 57.0 382.0802 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328657 PEPMASS=1127.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sordariol (delta mass: 904.3469 Da; putative annotation: N/A; putative formula: C56H56O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328657 SCANS=7118 119.050797 15.0 131.050293 98.0 134.039703 15.0 143.048996 120.0 149.060898 193.0 150.062302 11.0 151.077194 35.0 159.042603 16.0 161.060196 366.0 177.055298 53.0 179.070908 235.0 180.074097 28.0 205.029694 12.0 205.086395 21.0 221.083298 27.0 223.0979 999.0 224.098099 73.0 225.118896 14.0 269.044312 13.0 399.189514 16.0 429.192993 44.0 430.194397 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328658 PEPMASS=1707.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380754-01_C59H92O30_6-Deoxy-2-O-{6-deoxy-3-O-[(2S,3R,4R)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-altropyranosyl}-1-O-[3-(beta-D-glucopyranuronosyloxy)-2,22,23-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose (delta mass: 427.5163 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328658 SCANS=7119 71.013199 23.0 72.994202 64.0 85.0308 104.0 89.023697 60.0 95.012497 19.0 101.022903 38.0 101.165199 20.0 103.005798 42.0 105.010902 36.0 113.024002 304.0 114.028999 24.0 115.001999 13.0 117.018799 28.0 128.042892 13.0 129.016693 16.0 131.0336 146.0 133.013901 127.0 136.983002 11.0 157.013199 128.0 163.024506 97.0 175.024902 59.0 192.038803 12.0 193.035004 999.0 215.020294 25.0 245.147293 13.0 319.111389 13.0 337.117096 27.0 363.994904 11.0 392.35321 11.0 439.276794 15.0 455.314301 12.0 509.282288 12.0 517.297424 27.0 518.332397 21.0 604.646179 11.0 609.172913 15.0 637.293274 28.0 641.00708 48.0 664.335876 13.0 933.322205 21.0 1147.494995 13.0 1147.552734 15.0 1248.370483 20.0 1277.519775 14.0 1279.565186 472.0 1280.552856 264.0 1281.559204 173.0 1282.522217 11.0 1286.33667 19.0 1412.604614 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328659 PEPMASS=166.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 56.0276 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:4577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328659 SCANS=7120 72.044701 102.0 72.044998 173.0 72.045303 219.0 72.045601 167.0 72.045898 96.0 79.956703 64.0 79.957001 105.0 79.957298 120.0 79.957703 83.0 79.958 44.0 80.037498 40.0 80.037804 62.0 80.038101 61.0 81.0448 52.0 81.045097 139.0 81.045502 232.0 81.045799 283.0 81.046204 209.0 81.046501 117.0 95.013199 55.0 95.013603 86.0 95.014099 87.0 95.014503 56.0 107.036102 77.0 107.036598 207.0 107.037102 348.0 107.037697 425.0 107.0382 314.0 107.038696 178.0 107.0392 57.0 110.070602 140.0 110.071198 433.0 110.071701 754.0 110.072197 999.0 110.0728 796.0 110.073303 470.0 110.073898 166.0 110.074402 45.0 122.024498 53.0 122.025101 54.0 122.060898 45.0 124.006798 61.0 124.0075 77.0 124.008102 57.0 166.050293 57.0 166.0513 65.0 166.052399 45.0 166.097794 58.0 166.098801 65.0 166.099899 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328660 PEPMASS=409.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 132.0058 Da; putative annotation: N/A; putative formula: C4H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_7a_NEG:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328660 SCANS=7121 57.033501 79.0 59.012798 116.0 70.335403 48.0 74.729599 55.0 74.943199 48.0 78.917801 292.0 78.958099 378.0 79.9562 190.0 80.915802 164.0 80.963997 274.0 82.782501 54.0 87.007599 513.0 96.959099 708.0 96.966904 58.0 96.968498 51.0 107.049103 110.0 119.307999 46.0 121.028801 236.0 126.903702 76.0 127.112 415.0 134.036407 745.0 143.070206 101.0 152.995102 84.0 205.159103 77.0 217.880402 558.0 233.154602 142.0 236.968597 96.0 277.144104 999.0 303.153412 106.0 304.981903 211.0 329.233002 186.0 340.983185 70.0 348.883514 139.0 409.132294 96.0 409.190186 592.0 409.254089 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328661 PEPMASS=1107.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 766.2448 Da; putative annotation: N/A; putative formula: C32H47O19P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328661 SCANS=7122 73.027496 14.0 89.021896 15.0 97.029602 19.0 101.023598 67.0 143.030701 52.0 161.044693 962.0 179.055099 381.0 263.074799 111.0 281.086609 29.0 323.101807 13.0 341.109894 999.0 401.132111 45.0 683.231812 64.0 705.211487 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328662 PEPMASS=511.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 362.1941 Da; putative annotation: N/A; putative formula: C17H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328662 SCANS=7123 52.352001 76.0 54.035099 94.0 54.340099 86.0 54.362701 89.0 54.725101 93.0 56.145599 87.0 56.553799 90.0 59.0131 338.0 61.5709 87.0 61.7015 100.0 66.799103 87.0 71.013199 321.0 73.5392 93.0 73.763802 95.0 81.548897 108.0 83.050003 92.0 84.383904 102.0 87.520897 93.0 89.024002 999.0 91.912804 166.0 101.0243 316.0 113.0243 206.0 123.0905 108.0 131.035004 629.0 135.044998 240.0 135.725494 106.0 138.278503 98.0 141.662506 91.0 142.584396 111.0 149.045197 514.0 157.471695 108.0 169.013901 175.0 189.985001 111.0 191.056396 387.0 356.350494 110.0 387.853088 104.0 415.669891 112.0 462.660492 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328663 PEPMASS=375.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 180.0637 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:5170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328663 SCANS=7124 59.012901 20.0 59.013302 23.0 59.013699 18.0 71.012299 37.0 71.012901 66.0 71.013496 90.0 71.014 75.0 71.014603 44.0 72.991302 27.0 72.991898 54.0 72.992401 79.0 72.992996 72.0 72.993599 45.0 72.994202 20.0 75.005699 22.0 75.006302 63.0 75.007004 214.0 75.007599 430.0 75.008202 655.0 75.008797 634.0 75.009399 402.0 75.010002 186.0 75.010696 49.0 85.029099 20.0 85.0299 19.0 87.0075 32.0 87.008301 51.0 87.009102 53.0 87.009804 34.0 99.007103 25.0 99.008003 39.0 99.009003 39.0 99.009903 18.0 129.015106 27.0 129.016495 83.0 129.017899 143.0 129.019302 183.0 129.020706 140.0 129.022095 80.0 129.023499 25.0 195.040604 34.0 195.043198 142.0 195.0457 444.0 195.048294 766.0 195.050903 999.0 195.053497 779.0 195.056107 457.0 195.058701 155.0 195.061203 46.0 195.063797 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328664 PEPMASS=493.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 324.0845 Da; putative annotation: N/A; putative formula: C15H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328664 SCANS=7125 57.033901 67.0 65.002701 102.0 71.013496 12.0 83.013496 89.0 92.071899 11.0 107.013802 236.0 124.016502 22.0 125.024498 414.0 133.029495 144.0 135.045303 112.0 137.024704 13.0 139.039993 11.0 149.024506 16.0 151.003693 888.0 161.024506 306.0 168.006104 14.0 169.014297 183.0 175.003494 22.0 177.056 13.0 179.034698 38.0 193.014206 18.0 243.029907 11.0 271.024414 15.0 287.020203 20.0 315.015198 19.0 323.078094 16.0 330.04129 14.0 449.106995 18.0 493.098907 999.0 493.294891 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328665 PEPMASS=617.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0151 Da; putative annotation: N/A; putative formula: C17H18N2O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328665 SCANS=7126 59.0131 77.0 63.995899 11.0 71.013199 94.0 75.008202 27.0 79.956596 13.0 80.964203 12.0 85.028999 243.0 87.008202 15.0 95.013496 85.0 99.0084 58.0 103.003601 56.0 113.0243 766.0 118.944801 10.0 121.029404 863.0 153.017197 19.0 157.015305 13.0 160.0401 18.0 162.056 540.0 163.059692 69.0 175.024796 341.0 188.984299 12.0 193.035294 16.0 203.0336 22.0 204.180405 13.0 212.002106 13.0 242.013 999.0 242.995499 17.0 243.016296 126.0 244.009903 20.0 245.012802 13.0 249.163406 15.0 263.993408 107.0 265.048096 195.0 283.084015 15.0 297.062286 51.0 319.04541 23.0 358.053101 15.0 374.018097 23.0 389.560913 14.0 405.720795 16.0 431.37619 16.0 441.082794 14.0 533.994995 13.0 542.259277 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328666 PEPMASS=457.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 150.017 Da; putative annotation: N/A; putative formula: C5H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328666 SCANS=7127 47.842098 99.0 53.175701 87.0 54.421001 81.0 68.335899 92.0 75.761803 91.0 79.957298 102.0 80.9655 340.0 93.034798 106.0 119.050598 290.0 121.029099 101.0 142.488495 107.0 145.029205 113.0 171.275101 92.0 208.029007 85.0 239.425507 83.0 253.087204 131.0 265.088013 255.0 280.406403 85.0 292.072296 115.0 293.083099 772.0 295.099213 111.0 307.098602 424.0 323.093689 91.0 325.110291 223.0 337.072815 999.0 339.082092 99.0 351.089508 821.0 367.083496 281.0 369.099701 363.0 379.082886 132.0 397.093994 375.0 421.097595 115.0 457.00061 167.0 457.190613 596.0 457.299011 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328667 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 294.0954 Da; putative annotation: N/A; putative formula: C14H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_10:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328667 SCANS=7128 59.012901 745.0 71.012703 533.0 73.028702 389.0 78.957901 758.0 78.978302 276.0 85.028603 473.0 87.007401 372.0 89.0233 999.0 89.209702 227.0 97.028397 332.0 99.007797 265.0 110.974899 297.0 113.024002 373.0 115.867599 224.0 149.045502 229.0 153.018204 247.0 162.838196 501.0 224.886993 216.0 225.630295 270.0 225.651199 516.0 326.962585 259.0 349.046692 266.0 352.871185 236.0 397.133514 490.0 443.156189 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328668 PEPMASS=595.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.3597 Da; putative annotation: N/A; putative formula: C27H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328668 SCANS=7129 57.033298 12.0 59.012699 99.0 66.152496 17.0 66.156601 15.0 68.9944 15.0 71.012901 80.0 72.991898 25.0 73.028198 11.0 75.007599 131.0 85.028397 338.0 86.031303 13.0 87.007599 55.0 89.023499 46.0 95.012802 105.0 99.007698 170.0 103.002602 84.0 112.984398 75.0 112.998398 11.0 113.0233 999.0 113.030899 13.0 113.043098 15.0 114.026497 34.0 115.002403 39.0 117.018097 90.0 129.018494 71.0 157.013 35.0 175.023804 293.0 175.041 15.0 176.026596 10.0 206.995895 18.0 309.278687 39.0 310.283508 16.0 311.295013 21.0 366.997009 11.0 417.338196 13.0 418.339813 21.0 419.352386 585.0 420.355804 85.0 577.377625 14.0 594.37262 46.0 595.384521 780.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328669 PEPMASS=549.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 370.1096 Da; putative annotation: N/A; putative formula: C18H26O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_17:scan:6136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328669 SCANS=7130 55.9058 22.0 59.012798 209.0 71.012703 226.0 73.028297 27.0 80.772598 15.0 80.777397 11.0 85.028297 43.0 87.007599 323.0 87.013603 15.0 87.043701 18.0 89.0103 11.0 89.0233 642.0 97.028503 14.0 99.007797 11.0 99.044098 11.0 101.015602 20.0 101.0233 504.0 112.984299 15.0 113.0233 181.0 115.039597 10.0 119.033798 184.0 125.023102 81.0 125.786797 13.0 131.033905 34.0 143.033798 269.0 149.044296 34.0 161.044495 357.0 161.059494 20.0 179.035797 17.0 179.054993 999.0 179.098801 12.0 180.058395 31.0 195.049393 13.0 221.065796 106.0 235.079803 11.0 249.060699 19.0 263.076904 15.0 281.087708 34.0 302.295807 11.0 305.087189 11.0 323.097595 964.0 324.100403 63.0 341.107086 72.0 399.474701 12.0 456.451813 10.0 503.160614 941.0 504.163605 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328670 PEPMASS=581.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.3081 Da; putative annotation: N/A; putative formula: C25H42O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_26:scan:3223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328670 SCANS=7131 57.033501 16.0 59.012699 86.0 61.987301 41.0 64.591103 18.0 71.012703 93.0 72.991898 24.0 73.028397 17.0 75.007599 122.0 78.957901 13.0 85.028297 320.0 87.0075 69.0 89.023201 41.0 95.012604 113.0 99.0075 157.0 103.002403 81.0 111.007599 12.0 112.9842 14.0 112.999397 15.0 113.023201 999.0 113.042099 17.0 114.026497 22.0 115.002403 44.0 117.017998 84.0 129.018204 61.0 139.002396 18.0 157.013107 41.0 175.023605 357.0 343.299194 32.0 361.310089 22.0 387.289398 212.0 388.293701 25.0 405.299988 780.0 406.303314 85.0 519.334778 22.0 563.322815 21.0 581.331909 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328671 PEPMASS=991.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside (delta mass: 530.1157 Da; putative annotation: N/A; putative formula: C29H26N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8305:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328671 SCANS=7132 89.023804 44.0 93.033798 62.0 113.022598 20.0 119.035202 35.0 133.028702 31.0 136.011703 23.0 137.023499 769.0 138.0242 55.0 141.0215 26.0 149.054306 22.0 172.528595 10.0 177.013306 22.0 179.031799 540.0 180.035599 13.0 205.016006 18.0 209.042099 129.0 219.939499 11.0 227.0159 22.0 231.024094 25.0 239.055801 220.0 243.072601 36.0 243.767502 14.0 261.035004 173.0 273.055511 12.0 280.692413 24.0 281.065491 94.0 284.127899 29.0 285.010986 46.0 299.072998 110.0 321.054291 110.0 387.019806 31.0 439.329102 28.0 452.045197 28.0 461.129089 999.0 462.1315 250.0 482.939087 10.0 483.108795 309.0 484.129486 17.0 505.087189 25.0 529.12207 169.0 530.119385 23.0 546.067078 13.0 624.944092 14.0 634.992798 22.0 679.118591 42.0 781.290588 19.0 945.259705 37.0 947.259583 26.0 971.218201 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328672 PEPMASS=436.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 290.0541 Da; putative annotation: N/A; putative formula: C13H10N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328672 SCANS=7133 59.012402 11.0 70.028297 42.0 71.663101 18.0 74.0233 165.0 84.044098 37.0 94.979301 11.0 98.023201 12.0 104.033798 46.0 116.033997 279.0 119.0159 112.0 146.044907 999.0 147.048492 26.0 389.273499 24.0 399.256805 26.0 417.263214 61.0 435.280212 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328673 PEPMASS=1193.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 852.2783 Da; putative annotation: N/A; putative formula: C55H42N4O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328673 SCANS=7134 51.585201 25.0 59.014099 228.0 66.908897 25.0 71.014198 551.0 73.0299 128.0 83.014198 86.0 85.0298 118.0 87.009102 126.0 89.024696 606.0 95.014198 55.0 97.030296 82.0 99.009598 38.0 101.024902 652.0 113.024902 572.0 119.035698 271.0 125.024902 266.0 131.035507 277.0 143.0354 205.0 149.047104 48.0 159.031097 35.0 161.046295 398.0 167.036102 52.0 179.0569 568.0 185.048004 32.0 200.237701 24.0 221.067596 937.0 221.095306 38.0 223.2146 25.0 242.157394 24.0 245.069901 27.0 263.079193 116.0 305.089813 58.0 323.097412 114.0 341.108887 66.0 365.111298 84.0 383.071899 19.0 383.120605 999.0 406.542694 24.0 467.142395 41.0 527.16217 84.0 545.174683 516.0 647.199585 44.0 689.216919 89.0 707.230713 279.0 724.523621 25.0 770.741882 28.0 851.269104 97.0 869.283997 221.0 1031.079956 26.0 1031.333374 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328674 PEPMASS=477.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 302.2253 Da; putative annotation: N/A; putative formula: C20H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ132_neg_1:scan:4603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328674 SCANS=7135 57.033798 43.0 59.012798 125.0 71.012901 89.0 72.992104 34.0 75.008003 80.0 78.9179 104.0 80.915901 45.0 83.023499 37.0 85.028603 274.0 95.013298 75.0 96.959297 104.0 99.007896 116.0 103.002998 48.0 113.023499 517.0 117.909302 47.0 126.904297 132.0 162.837906 88.0 175.024704 69.0 184.745895 36.0 212.031906 37.0 218.701401 217.0 218.728195 81.0 246.539993 39.0 252.989304 37.0 301.217712 999.0 303.155792 70.0 330.983398 51.0 356.9935 39.0 368.979004 54.0 477.299713 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328675 PEPMASS=249.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-1-methyl-1H-indole-2-carboxylic acid (delta mass: 41.0056 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328675 SCANS=7136 51.257401 11.0 55.527199 10.0 56.979401 66.0 59.012901 17.0 59.848598 10.0 71.137398 10.0 74.705803 11.0 83.081001 12.0 86.2089 10.0 93.033897 47.0 112.984802 16.0 116.994698 15.0 132.021194 22.0 133.028503 124.0 147.044403 12.0 153.547501 12.0 156.019699 11.0 161.006699 12.0 161.096603 31.0 162.014297 51.0 174.014206 48.0 175.021896 14.0 182.988297 12.0 187.1129 15.0 189.001404 33.0 190.009003 377.0 192.997696 13.0 204.996902 45.0 205.032501 999.0 205.083694 16.0 205.123001 32.0 220.981796 41.0 233.998703 19.0 248.581207 18.0 249.022202 14.0 249.0802 24.0 249.114197 62.0 249.146896 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328676 PEPMASS=795.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 129.9612 Da; putative annotation: N/A; putative formula: H-1N6O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328676 SCANS=7137 89.0233 36.0 113.023399 55.0 119.035004 44.0 126.491501 23.0 128.960007 59.0 129.090393 27.0 130.959595 26.0 131.036407 24.0 143.035995 39.0 145.044495 21.0 158.9776 42.0 179.056702 170.0 179.213394 23.0 186.2854 28.0 213.049194 21.0 214.037704 24.0 221.067398 32.0 221.996902 24.0 228.317795 28.0 242.951004 26.0 278.776611 29.0 283.995697 25.0 321.943207 31.0 323.102112 26.0 341.108185 85.0 348.901794 23.0 366.957611 22.0 383.119995 253.0 384.119598 29.0 384.535309 21.0 410.871887 22.0 422.077698 30.0 427.089996 22.0 444.147705 24.0 506.169189 23.0 544.870789 26.0 614.632202 23.0 665.006104 21.0 665.21637 999.0 665.333679 28.0 665.501282 23.0 665.966187 22.0 666.219177 316.0 666.592529 23.0 666.877502 28.0 666.977295 22.0 667.222229 92.0 703.169006 23.0 749.111389 22.0 749.179993 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328677 PEPMASS=427.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 217.0361 Da; putative annotation: N/A; putative formula: C15H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328677 SCANS=7138 87.010696 44.0 99.047096 142.0 128.0186 269.0 137.062897 278.0 149.046204 116.0 161.044403 724.0 192.108994 725.0 210.114502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328678 PEPMASS=290.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Glycerophosphate (delta mass: 119.9589 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1692_Ld1s_liver_P79_20200815141038:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328678 SCANS=7139 78.954803 999.0 96.959297 55.0 96.968697 170.0 96.974602 14.0 152.995895 10.0 154.927795 39.0 171.005707 523.0 192.857498 11.0 198.917603 64.0 272.955811 19.0 290.96579 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328679 PEPMASS=404.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 229.9252 Da; putative annotation: N/A; putative formula: C2H7N2OP5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328679 SCANS=7140 56.976799 11.0 57.0331 23.0 59.012402 135.0 71.012299 35.0 74.023499 13.0 75.007301 62.0 85.027901 256.0 87.007103 24.0 89.022797 21.0 95.012199 111.0 99.007103 95.0 103.001602 56.0 110.939301 273.0 113.022697 999.0 113.905403 11.0 114.026299 12.0 115.002296 21.0 117.018097 38.0 129.017899 31.0 141.015701 13.0 157.013 27.0 175.022903 376.0 240.980896 11.0 286.970886 513.0 302.021088 22.0 322.947998 867.0 323.952515 14.0 404.948486 39.0 405.178192 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328680 PEPMASS=803.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 462.1586 Da; putative annotation: N/A; putative formula: C21H28N4O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328680 SCANS=7141 89.019798 11.0 89.023804 125.0 92.834801 11.0 96.029999 10.0 97.461998 12.0 101.023903 105.0 102.179604 11.0 108.919098 13.0 113.023804 89.0 119.034599 92.0 127.974197 13.0 143.034302 43.0 146.045197 18.0 148.732193 24.0 148.742096 31.0 148.752899 59.0 148.762695 26.0 149.045197 18.0 161.044998 91.0 173.537704 90.0 179.055496 221.0 211.6147 17.0 221.064194 30.0 235.081207 35.0 295.735413 18.0 340.118408 22.0 341.108612 999.0 342.11261 32.0 387.114197 736.0 388.120514 38.0 415.145691 624.0 416.14679 27.0 461.148499 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328681 PEPMASS=772.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 432.1997 Da; putative annotation: N/A; putative formula: C20H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328681 SCANS=7142 89.023499 13.0 125.023697 24.0 134.516205 11.0 161.0233 20.0 161.793198 10.0 173.475296 11.0 173.532394 125.0 173.552307 120.0 191.058304 13.0 223.059296 14.0 300.995911 20.0 310.106689 85.0 325.130493 415.0 326.137207 63.0 327.104797 14.0 340.154114 999.0 341.116089 23.0 341.157501 82.0 357.115295 13.0 386.159088 161.0 387.159698 16.0 464.308197 13.0 587.456421 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328682 PEPMASS=739.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kaempferol-7-O-neohesperidoside (delta mass: 146.0585 Da; putative annotation: N/A; putative formula: C7H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328682 SCANS=7143 227.034302 47.0 255.029007 259.0 256.0354 21.0 257.044708 68.0 269.044586 10.0 281.044708 33.0 283.023987 37.0 283.060486 12.0 284.031586 869.0 285.039093 506.0 286.042908 23.0 299.054199 16.0 309.039307 78.0 326.041809 45.0 327.049896 175.0 339.049896 27.0 351.049805 27.0 357.060394 26.0 363.107605 18.0 369.059998 17.0 393.060089 105.0 411.068787 10.0 445.11261 41.0 451.065491 11.0 453.085602 11.0 473.1073 113.0 531.240112 17.0 547.140076 12.0 557.126282 11.0 575.138184 999.0 576.141418 93.0 593.148682 208.0 594.152588 18.0 720.154602 36.0 720.657593 77.0 721.161621 39.0 721.659912 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328683 PEPMASS=687.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 344.1612 Da; putative annotation: N/A; putative formula: C14H25N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328683 SCANS=7144 149.0616 217.0 153.052307 41.0 165.063004 39.0 167.8694 55.0 179.070801 608.0 193.084106 42.0 340.725708 22.0 342.559509 45.0 343.160614 999.0 357.508606 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328684 PEPMASS=729.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic WS 5995-C (delta mass: 376.0504 Da; putative annotation: N/A; putative formula: C14H21N2O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_BE6_01_3272:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328684 SCANS=7145 124.688698 46.0 132.686096 39.0 133.1427 91.0 154.336197 41.0 160.014099 53.0 166.8535 55.0 202.364395 42.0 263.075195 46.0 266.058594 193.0 277.042297 157.0 278.058502 440.0 281.084015 115.0 294.051605 41.0 303.059601 41.0 309.077515 981.0 331.022308 39.0 335.0625 63.0 352.151611 25.0 352.473999 61.0 353.065399 999.0 363.056396 77.0 375.048187 58.0 728.990479 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328685 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 124.0525 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_H:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328685 SCANS=7146 57.033798 37.0 58.0289 11.0 59.0131 197.0 69.033798 13.0 71.013298 119.0 72.992599 30.0 73.028801 21.0 75.008202 157.0 79.957001 20.0 80.9646 12.0 85.028999 400.0 87.0084 76.0 89.024002 43.0 95.013496 140.0 96.959702 10.0 97.029198 74.0 99.008499 145.0 101.024101 16.0 103.003403 50.0 111.008499 18.0 113.0243 732.0 114.027702 22.0 115.003502 42.0 117.019302 73.0 121.029404 46.0 123.045097 999.0 124.0485 41.0 128.107895 12.0 129.019302 47.0 157.014297 16.0 162.022995 46.0 171.048599 15.0 175.001007 10.0 175.024902 121.0 198.113998 33.0 220.062302 13.0 241.119705 185.0 242.122696 13.0 257.151886 26.0 257.187286 209.0 298.166199 13.0 299.078003 171.0 299.114014 20.0 299.157501 37.0 299.196503 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328686 PEPMASS=579.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 43.0009 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_16.12:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328686 SCANS=7147 210.008804 33.0 237.223694 238.0 253.253296 37.0 254.249802 89.0 254.285294 17.0 255.225403 12.0 255.239807 47.0 263.235687 61.0 266.250885 14.0 268.269012 13.0 280.266815 495.0 296.26059 62.0 296.286011 26.0 298.298706 10.0 315.064514 102.0 447.158295 80.0 488.486115 85.0 504.476715 111.0 506.486603 106.0 506.523987 31.0 534.824097 35.0 536.50708 999.0 561.51532 17.0 579.342773 14.0 579.447205 17.0 579.494507 14.0 579.53009 68.0 579.566772 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328687 PEPMASS=914.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 753.4676 Da; putative annotation: N/A; putative formula: C41H63N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328687 SCANS=7148 71.012802 606.0 73.028397 360.0 79.512802 62.0 80.875801 60.0 83.012604 82.0 85.028397 237.0 86.291496 60.0 87.343002 60.0 89.0233 210.0 95.012604 66.0 97.028503 74.0 97.736 58.0 99.007599 109.0 101.020401 58.0 101.0233 712.0 103.038803 153.0 107.264503 59.0 109.100502 61.0 113.023499 417.0 119.033798 117.0 125.023499 91.0 143.034103 136.0 159.0289 144.0 161.044693 611.0 163.059692 80.0 203.089905 57.0 224.199997 63.0 257.191589 70.0 289.093689 71.0 297.03949 64.0 376.359985 65.0 402.194611 59.0 576.387512 298.0 722.44873 516.0 868.505615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328688 PEPMASS=879.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 538.2626 Da; putative annotation: N/A; putative formula: C24H42O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328688 SCANS=7149 71.012703 92.0 83.012802 58.0 85.028297 20.0 87.007698 53.0 89.0233 179.0 95.012604 11.0 101.0233 73.0 113.023399 164.0 115.075401 283.0 119.033897 81.0 125.0233 14.0 129.091003 12.0 131.034195 23.0 143.033997 63.0 161.044495 72.0 179.055298 168.0 323.097595 197.0 341.108002 999.0 439.181305 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328689 PEPMASS=585.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 376.1173 Da; putative annotation: N/A; putative formula: C20H16N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328689 SCANS=7150 52.3228 17.0 57.033501 71.0 59.012798 56.0 80.583801 19.0 85.028397 999.0 91.861702 20.0 95.1269 16.0 97.295197 17.0 101.2453 16.0 103.002602 19.0 104.675102 17.0 107.7658 18.0 115.002602 21.0 129.018204 288.0 130.901901 21.0 133.012894 30.0 147.029007 273.0 173.008194 49.0 191.018997 880.0 194.330002 19.0 195.450699 19.0 207.338593 18.0 209.029495 543.0 215.519302 71.0 217.529297 18.0 229.097397 31.0 235.399597 21.0 241.556702 20.0 251.953003 18.0 256.723999 19.0 269.1987 18.0 303.498505 60.0 303.516693 34.0 351.134491 277.0 377.113312 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328690 PEPMASS=739.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 572.4293 Da; putative annotation: N/A; putative formula: C32H60O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328690 SCANS=7151 73.027901 35.0 79.053802 40.0 81.032997 47.0 83.963898 22.0 85.028198 62.0 87.043503 223.0 97.064499 119.0 99.043701 65.0 101.059196 117.0 105.033096 59.0 109.064499 47.0 110.230698 30.0 111.080002 79.0 113.059196 98.0 123.0438 413.0 123.079903 29.0 127.074997 67.0 135.043701 445.0 139.074799 44.0 149.022797 194.0 167.033798 999.0 167.047607 54.0 169.0858 85.0 179.033905 552.0 189.985199 26.0 239.492096 24.0 246.697205 25.0 260.935089 27.0 280.119293 223.0 739.460205 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328691 PEPMASS=407.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoisolariciresinol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H2:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328691 SCANS=7152 59.013302 23.0 66.104103 20.0 71.0131 18.0 98.012901 20.0 109.029297 31.0 121.029503 28.0 122.037598 55.0 125.096497 23.0 150.032593 74.0 165.055695 498.0 166.027496 25.0 179.071594 67.0 180.043198 25.0 181.051193 108.0 195.066498 165.0 201.025101 23.0 205.775299 20.0 315.126007 21.0 346.142212 56.0 361.165894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328692 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 226.1204 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A1:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328692 SCANS=7153 54.1446 65.0 55.6292 67.0 59.008598 83.0 59.013302 999.0 71.013397 372.0 73.899696 72.0 77.357101 73.0 85.029099 109.0 85.519402 69.0 89.024399 522.0 101.0243 322.0 113.0243 230.0 119.034798 88.0 152.084503 100.0 153.092499 167.0 168.043106 204.0 179.055405 127.0 181.123703 320.0 183.066193 194.0 225.1129 852.0 274.120087 90.0 383.915894 93.0 405.176086 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328693 PEPMASS=459.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 278.0549 Da; putative annotation: N/A; putative formula: C13H14N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328693 SCANS=7154 55.618801 12.0 57.359501 11.0 79.956902 42.0 80.695297 11.0 81.570503 11.0 91.018799 49.0 91.577301 12.0 93.034203 23.0 96.960098 54.0 101.340302 14.0 108.021698 55.0 109.029701 73.0 111.045303 34.0 121.029701 25.0 123.045403 66.0 125.024101 15.0 135.008804 130.0 137.024704 64.0 138.032104 170.0 139.040207 71.0 149.024399 118.0 150.032303 18.0 151.040298 69.0 152.011398 108.0 153.019302 99.0 161.0242 17.0 164.104095 13.0 165.019104 53.0 166.027206 999.0 167.034897 109.0 178.028107 13.0 181.050705 593.0 190.369293 14.0 197.022507 83.0 211.061401 215.0 218.996597 14.0 261.0065 23.0 291.018005 51.0 297.061707 84.0 459.059998 591.0 459.344299 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328694 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 288.0846 Da; putative annotation: N/A; putative formula: C12H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328694 SCANS=7155 71.013496 31.0 73.028801 82.0 75.841301 30.0 93.033897 190.0 99.008202 44.0 99.0448 58.0 111.044601 179.0 125.023697 209.0 135.524902 27.0 137.023895 116.0 155.034805 118.0 173.045105 999.0 173.528 35.0 173.540894 385.0 174.049194 43.0 191.055695 58.0 268.939911 33.0 287.076202 41.0 328.005005 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328695 PEPMASS=179.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 30.0119 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328695 SCANS=7156 53.041698 18.0 55.019299 82.0 57.002201 22.0 57.035 137.0 59.014198 822.0 69.034698 32.0 71.014099 174.0 72.992599 59.0 73.029404 86.0 75.010696 16.0 81.034897 52.0 83.013802 103.0 85.029503 590.0 87.009399 15.0 87.046303 16.0 89.024399 276.0 97.028702 63.0 99.045197 17.0 101.024101 37.0 113.023499 30.0 115.042297 14.0 125.023804 19.0 129.019394 29.0 131.034698 395.0 143.036102 31.0 159.031601 35.0 161.0457 663.0 177.043701 11.0 179.056305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328696 PEPMASS=389.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328696 SCANS=7157 54.2738 12.0 59.012402 70.0 62.748798 12.0 72.165703 13.0 74.629601 14.0 76.8311 12.0 79.233704 12.0 108.020302 25.0 109.027901 35.0 121.028198 55.0 122.035698 31.0 135.043396 22.0 137.059402 56.0 141.751602 15.0 144.8909 15.0 146.959595 28.0 147.043793 38.0 153.124893 14.0 163.075302 74.0 165.054703 126.0 174.955002 59.0 176.352493 15.0 190.401596 15.0 191.070297 40.0 207.102203 197.0 304.966888 17.0 329.139313 999.0 337.717987 15.0 347.149811 62.0 389.160492 879.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328697 PEPMASS=505.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:3949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328697 SCANS=7158 164.926605 15.0 175.0392 25.0 176.047104 10.0 230.094406 59.0 231.102402 18.0 369.207001 999.0 505.182587 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328698 PEPMASS=455.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 280.2034 Da; putative annotation: N/A; putative formula: C17H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328698 SCANS=7159 53.584 93.0 57.0331 262.0 57.84 98.0 59.012402 260.0 66.0392 109.0 71.012398 405.0 72.9916 203.0 75.007301 999.0 85.028 914.0 91.793098 210.0 95.012199 146.0 100.975403 114.0 113.022903 598.0 216.572296 125.0 216.596893 121.0 279.196686 446.0 287.2789 161.0 397.203003 207.0 404.711304 152.0 455.229706 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328699 PEPMASS=1171.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 830.1691 Da; putative annotation: N/A; putative formula: C41H34O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-2_Neg_high:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328699 SCANS=7160 113.022499 32.0 113.023201 43.0 113.023804 35.0 119.033897 36.0 143.033798 33.0 161.043594 34.0 161.044693 37.0 179.051193 43.0 179.052505 95.0 179.053696 153.0 179.054993 169.0 179.056305 115.0 179.057602 59.0 237.083801 38.0 237.085693 117.0 237.087708 208.0 237.0896 284.0 237.091599 234.0 237.093597 139.0 237.095505 50.0 239.085297 38.0 239.087296 33.0 275.044189 30.0 275.0466 33.0 341.093811 50.0 341.097198 181.0 341.100494 489.0 341.103912 820.0 341.1073 999.0 341.110687 736.0 341.114105 415.0 341.117401 132.0 341.120789 36.0 342.103699 48.0 342.107086 82.0 342.110504 102.0 342.113892 75.0 342.11731 42.0 343.104492 31.0 343.10791 56.0 343.111298 78.0 343.114685 65.0 343.118103 39.0 513.135986 36.0 513.142273 51.0 513.148499 42.0 515.138489 41.0 515.144775 41.0 617.15271 30.0 617.161011 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328700 PEPMASS=753.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 578.0318 Da; putative annotation: N/A; putative formula: C24H22N2O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328700 SCANS=7161 59.012199 128.0 59.8134 18.0 71.012199 41.0 74.023201 289.0 75.007202 61.0 84.400002 20.0 85.022301 25.0 85.027901 272.0 95.012199 123.0 99.007004 90.0 103.0019 60.0 110.939201 214.0 113.022697 999.0 117.017799 28.0 129.610306 19.0 147.014893 18.0 157.012405 32.0 171.959793 20.0 175.023193 335.0 192.064407 221.0 232.654999 21.0 286.9711 460.0 322.947998 705.0 323.951599 26.0 324.945801 28.0 407.118988 48.0 494.661102 20.0 538.002625 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328701 PEPMASS=652.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 477.9293 Da; putative annotation: N/A; putative formula: C19H10O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328701 SCANS=7162 57.0331 20.0 59.012299 132.0 71.012299 40.0 72.991699 12.0 75.007103 73.0 85.027901 269.0 87.007103 14.0 89.023003 10.0 95.012199 129.0 99.007103 107.0 103.002098 57.0 110.939301 72.0 112.936401 163.0 113.022697 999.0 114.026299 28.0 114.933502 41.0 115.001801 20.0 117.017601 39.0 129.017395 29.0 157.012604 21.0 175.022903 383.0 176.026794 12.0 223.059006 19.0 286.971313 134.0 287.974609 10.0 288.968201 313.0 289.971985 14.0 290.965698 87.0 322.947601 63.0 324.945007 563.0 325.948914 17.0 326.942108 399.0 327.945099 15.0 328.940308 52.0 346.927094 31.0 406.946899 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328702 PEPMASS=752.885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 577.8603 Da; putative annotation: N/A; putative formula: C22H14N2O-1S9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328702 SCANS=7163 57.033001 29.0 59.012299 135.0 69.974998 18.0 71.012299 26.0 75.007004 55.0 85.027802 258.0 85.082001 17.0 87.006798 28.0 95.012001 105.0 96.787598 23.0 99.007004 88.0 103.002098 52.0 110.939201 166.0 112.936302 66.0 113.022598 999.0 115.002403 21.0 117.016899 40.0 129.017395 30.0 157.012299 20.0 172.561798 19.0 175.022797 344.0 250.188202 21.0 259.249115 18.0 286.970886 305.0 288.968292 151.0 322.947815 328.0 324.944489 337.0 382.8974 22.0 670.882202 515.0 713.963379 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328703 PEPMASS=646.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.8786 Da; putative annotation: N/A; putative formula: C16H12N2O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328703 SCANS=7164 57.033001 13.0 59.012299 123.0 71.012299 45.0 75.007202 81.0 85.027901 276.0 87.007103 24.0 89.022797 13.0 95.012299 121.0 99.007103 109.0 103.0019 64.0 110.939301 274.0 113.022697 999.0 115.001999 20.0 117.017502 43.0 129.017593 37.0 148.770096 10.0 157.012802 18.0 175.022995 371.0 210.991104 11.0 286.971008 532.0 322.947815 943.0 323.950806 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328704 PEPMASS=635.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 294.1827 Da; putative annotation: N/A; putative formula: C17H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:11968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328704 SCANS=7165 56.543701 107.0 59.013199 503.0 62.191399 103.0 62.699799 108.0 70.223701 136.0 71.013298 331.0 72.906097 141.0 73.074898 121.0 77.554901 120.0 81.325401 147.0 85.029099 175.0 85.426102 116.0 89.024101 940.0 91.913002 420.0 101.024101 288.0 103.675102 135.0 112.985497 196.0 113.0242 166.0 118.353798 129.0 119.034798 194.0 126.993599 154.0 130.527496 143.0 131.6259 155.0 155.921997 137.0 158.200897 150.0 167.107697 171.0 169.014008 266.0 204.552002 144.0 226.799805 131.0 238.357803 179.0 247.169403 166.0 248.157898 142.0 265.181 999.0 274.327789 138.0 329.233795 168.0 341.109589 236.0 360.427185 141.0 450.960907 158.0 510.969208 155.0 627.413513 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328705 PEPMASS=617.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 468.2355 Da; putative annotation: N/A; putative formula: C24H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328705 SCANS=7166 57.350101 117.0 59.0131 999.0 60.206402 124.0 62.478298 121.0 66.164803 148.0 68.926003 125.0 71.0131 626.0 76.718102 130.0 85.028801 212.0 89.024002 380.0 91.529602 154.0 92.130402 144.0 101.024002 701.0 103.848396 139.0 106.259003 143.0 112.985603 424.0 113.0243 358.0 131.034805 344.0 149.045303 231.0 159.029602 148.0 160.309402 160.0 161.045303 361.0 167.167297 165.0 238.908493 145.0 275.712585 147.0 280.799713 154.0 282.514404 153.0 295.8461 155.0 310.098999 139.0 335.708405 149.0 339.1026 172.0 377.138397 152.0 513.016479 166.0 536.642395 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328706 PEPMASS=785.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Seguinoside D (delta mass: 262.0842 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_RA2_01_8464:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328706 SCANS=7167 93.0373 18.0 93.555298 11.0 136.217606 11.0 137.024002 855.0 163.035599 11.0 167.048096 18.0 198.992203 10.0 259.004608 10.0 260.004608 12.0 385.125702 28.0 486.854187 12.0 522.068115 12.0 522.267822 13.0 523.147583 999.0 524.151001 116.0 525.14679 32.0 691.080078 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328707 PEPMASS=751.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mussaenosidic acid (delta mass: 376.1227 Da; putative annotation: N/A; putative formula: C23H21O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8322:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328707 SCANS=7168 101.031898 28.0 107.050201 31.0 110.049797 11.0 110.645103 10.0 113.025398 40.0 119.0298 25.0 125.059601 164.0 143.042099 21.0 151.075897 305.0 159.028793 12.0 161.044998 40.0 169.087494 190.0 179.055801 47.0 195.064697 16.0 205.077896 14.0 213.076202 471.0 214.076004 12.0 253.9711 11.0 373.109711 11.0 375.130798 999.0 376.131592 20.0 378.51181 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328708 PEPMASS=264.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01684 Esculetin (delta mass: 87.9793 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:6327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328708 SCANS=7169 50.013199 79.0 59.709599 92.0 64.4104 82.0 67.343399 84.0 72.996002 86.0 73.105003 89.0 73.385902 94.0 77.266296 80.0 84.200996 83.0 91.912498 152.0 91.914902 154.0 91.992302 84.0 121.029297 123.0 123.899696 109.0 135.469299 96.0 139.317001 88.0 149.024506 196.0 151.040604 105.0 177.019196 999.0 178.022598 230.0 193.013901 452.0 221.009003 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328709 PEPMASS=223.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PHENYLACETIC ACID (delta mass: 87.9805 Da; putative annotation: N/A; putative formula: C3H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328709 SCANS=7170 93.036201 43.0 106.037399 46.0 106.0476 46.0 107.050301 999.0 130.994797 77.0 134.036194 78.0 135.046707 537.0 150.994095 83.0 179.060104 121.0 187.990494 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328710 PEPMASS=471.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 160.11 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328710 SCANS=7171 50.260201 38.0 50.680801 35.0 53.205898 38.0 55.451698 39.0 71.7202 42.0 72.110397 43.0 72.555901 45.0 73.189697 43.0 83.049797 492.0 83.158997 44.0 87.798599 45.0 89.0242 60.0 91.9142 132.0 93.034302 92.0 98.973396 45.0 99.044998 69.0 99.138397 53.0 109.029503 91.0 111.360497 47.0 116.928596 65.0 121.029404 468.0 130.944397 72.0 178.987106 52.0 189.092102 140.0 193.871506 52.0 205.086899 733.0 205.893997 47.0 206.090103 96.0 276.756592 47.0 299.990387 53.0 309.112793 84.0 311.128815 999.0 312.132385 270.0 312.626404 51.0 355.405487 56.0 391.291199 65.0 408.44339 56.0 413.713409 63.0 461.663788 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328711 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 344.1834 Da; putative annotation: N/A; putative formula: C17H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:10649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328711 SCANS=7172 51.343498 132.0 53.849499 136.0 57.103401 155.0 58.618301 174.0 59.0131 314.0 59.581799 145.0 60.769001 162.0 62.405602 157.0 67.920898 168.0 69.481003 161.0 71.013298 371.0 75.195396 176.0 76.829803 160.0 85.029198 302.0 89.024002 528.0 92.528 173.0 96.974197 163.0 101.024399 307.0 102.524803 177.0 112.4076 175.0 113.024399 208.0 131.035004 501.0 161.024399 999.0 161.045593 325.0 169.014297 383.0 204.065201 194.0 231.8965 186.0 254.351395 202.0 263.785797 179.0 315.181702 318.0 326.812195 189.0 344.587189 187.0 378.982697 190.0 418.033295 206.0 447.22821 210.0 447.951385 196.0 493.209412 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328712 PEPMASS=417.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.0453 Da; putative annotation: N/A; putative formula: C15H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328712 SCANS=7173 34.9743 63.0 45.994598 54.0 57.973801 54.0 58.837399 54.0 59.011002 317.0 61.0065 54.0 61.986301 359.0 65.210503 54.0 71.011902 317.0 71.566002 54.0 73.028603 127.0 74.028801 54.0 75.009102 54.0 78.915901 54.0 83.019096 54.0 85.027397 54.0 87.005997 190.0 89.0205 999.0 90.023102 63.0 95.006599 63.0 97.029503 127.0 98.032997 63.0 99.009499 127.0 101.020699 254.0 105.014503 63.0 111.006599 63.0 113.023499 317.0 115.046501 63.0 119.034401 537.0 129.017899 63.0 131.037094 63.0 141.015793 190.0 143.027298 127.0 147.023102 63.0 149.047607 63.0 159.032104 127.0 161.042892 254.0 161.683807 54.0 162.050293 63.0 179.055099 513.0 180.058899 127.0 180.997299 63.0 248.939102 54.0 250.945404 54.0 260.382904 54.0 261.056885 54.0 262.070587 54.0 284.994995 54.0 307.1539 54.0 417.198792 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328713 PEPMASS=429.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 88.0171 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328713 SCANS=7174 31.990499 15.0 43.016399 30.0 44.997398 30.0 59.011002 342.0 60.020401 30.0 69.030296 46.0 71.010696 484.0 72.0149 135.0 72.793404 15.0 73.027397 468.0 74.032402 30.0 81.034798 30.0 82.036003 30.0 83.012703 83.0 84.014397 30.0 85.027397 46.0 86.0308 15.0 87.005997 249.0 88.003799 15.0 89.0205 681.0 90.025803 181.0 95.0093 46.0 97.030899 318.0 98.032997 258.0 99.009499 30.0 101.023499 999.0 102.0261 648.0 107.030197 15.0 113.022102 146.0 114.025299 108.0 115.039001 110.0 116.039101 76.0 119.032898 168.0 120.037804 76.0 125.023399 61.0 126.0233 61.0 131.032303 76.0 132.041306 15.0 133.042801 15.0 143.030701 233.0 144.037598 92.0 149.040802 61.0 150.047897 46.0 161.042892 452.0 162.044998 181.0 179.059006 391.0 180.055206 259.0 221.062698 46.0 222.070999 133.0 323.059204 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328714 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 116.0633 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_80_EMR_04_N-20_NC_Hilic_neg-EMR_04_N-20_NC:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328714 SCANS=7175 41.9967 12.0 43.019798 46.0 55.019001 55.0 57.0345 70.0 59.013401 236.0 69.035599 41.0 71.013702 126.0 73.0289 155.0 85.029503 94.0 89.023102 23.0 89.031502 17.0 95.014297 30.0 96.957703 33.0 97.028702 154.0 99.0457 31.0 100.715401 12.0 101.024803 689.0 103.040398 94.0 113.022202 105.0 115.039001 102.0 121.075798 14.0 131.032501 35.0 133.068802 57.0 143.0336 29.0 145.055496 44.0 147.055298 22.0 149.066803 23.0 161.045105 55.0 163.0616 803.0 183.013199 67.0 233.019196 28.0 296.986603 159.0 297.031586 21.0 297.063812 64.0 297.083588 32.0 297.099091 21.0 297.136597 999.0 297.244995 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328715 PEPMASS=531.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.2644 Da; putative annotation: N/A; putative formula: C20H37N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328715 SCANS=7176 56.256199 122.0 58.2332 132.0 59.012402 497.0 71.012398 381.0 89.023102 517.0 101.023003 457.0 113.0233 211.0 161.045197 240.0 233.360794 135.0 244.9189 119.0 253.093094 361.0 275.569214 136.0 277.217804 602.0 290.533905 147.0 295.228302 451.0 317.439301 131.0 343.881287 126.0 509.797302 164.0 531.315125 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328716 PEPMASS=409.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328716 SCANS=7177 57.033199 13.0 74.247299 13.0 79.9561 81.0 91.862801 19.0 96.958702 27.0 108.389297 15.0 109.028297 134.0 121.028099 75.0 128.805893 18.0 147.044098 16.0 149.060196 22.0 163.075195 22.0 165.054703 163.0 177.619095 17.0 179.070206 108.0 205.084198 23.0 207.102402 464.0 229.017197 20.0 245.013397 109.0 259.028015 69.0 287.139893 96.0 329.139709 999.0 330.14389 54.0 406.189392 19.0 408.283905 72.0 409.095886 409.0 409.219788 18.0 409.288208 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328717 PEPMASS=675.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 500.3167 Da; putative annotation: N/A; putative formula: C29H45N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328717 SCANS=7178 55.477299 15.0 55.4804 42.0 59.012501 31.0 71.012497 28.0 75.007401 18.0 85.028503 99.0 95.012497 31.0 99.007797 29.0 103.002296 35.0 113.023201 335.0 117.0177 17.0 175.023499 83.0 499.311615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328718 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328718 SCANS=7179 65.9981 13.0 79.957298 23.0 89.005302 20.0 92.052498 20.0 99.009903 10.0 100.0121 10.0 112.037003 41.0 115.042999 22.0 116.051903 67.0 118.0289 11.0 118.065102 17.0 128.055695 41.0 131.036407 18.0 144.044296 999.0 146.057205 60.0 146.069107 28.0 147.065308 19.0 172.038803 133.0 190.047699 65.0 190.076294 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328719 PEPMASS=565.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 390.0838 Da; putative annotation: N/A; putative formula: C15H23N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_049:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328719 SCANS=7180 59.013699 151.0 85.029404 118.0 95.013901 92.0 96.960197 258.0 107.8797 64.0 113.0243 999.0 175.025208 518.0 241.001404 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328720 PEPMASS=764.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100978 Quercetin-3-Glucuronide|Quer-3-GlcA|Miquelianin|Querciturone (delta mass: 287.0858 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:3437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328720 SCANS=7181 61.898602 40.0 65.002701 45.0 66.900002 28.0 70.435997 31.0 76.112503 33.0 107.014 122.0 109.029198 77.0 109.278999 36.0 121.029503 148.0 151.003799 674.0 155.965897 43.0 163.003601 103.0 178.998795 228.0 202.496796 40.0 229.338699 37.0 245.046494 69.0 254.998093 36.0 255.029495 100.0 273.040405 44.0 283.025085 65.0 296.799896 43.0 301.035187 847.0 477.068115 999.0 624.505676 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328721 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060042:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328721 SCANS=7182 131.4944 13.0 161.022202 11.0 162.056 999.0 162.063705 14.0 163.059204 19.0 188.0354 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328722 PEPMASS=393.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 212.0837 Da; putative annotation: N/A; putative formula: C14H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RZM_BESC-360-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run599:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328722 SCANS=7183 83.013802 71.0 93.0345 256.0 124.016602 53.0 136.016693 10.0 138.032303 24.0 139.0401 82.0 150.032303 38.0 152.011505 101.0 165.019394 49.0 166.027206 403.0 177.019501 13.0 178.027206 57.0 181.050705 999.0 181.059494 17.0 181.065094 14.0 189.055801 18.0 193.050705 205.0 202.078796 79.0 202.095993 15.0 226.063705 14.0 254.058502 29.0 269.082001 16.0 287.09259 501.0 299.09259 27.0 325.184387 20.0 393.134491 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328723 PEPMASS=455.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 129.9497 Da; putative annotation: N/A; putative formula: H-2N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:13058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328723 SCANS=7184 96.959702 67.0 183.008804 222.0 184.016296 62.0 190.852402 63.0 325.185486 999.0 391.222198 68.0 391.241486 90.0 397.207214 91.0 397.228607 239.0 409.251099 36.0 455.12381 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328724 PEPMASS=513.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7'-Formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328724 SCANS=7185 134.977905 35.0 150.440704 16.0 156.502808 15.0 183.4711 22.0 221.720505 17.0 235.086105 38.0 302.983002 20.0 304.011108 14.0 357.213104 11.0 378.98941 25.0 385.201385 24.0 445.227692 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328725 PEPMASS=1413.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1072.3459 Da; putative annotation: N/A; putative formula: C54H56N8O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328725 SCANS=7186 101.023499 13.0 119.034203 15.0 161.044006 12.0 179.054993 58.0 253.214706 11.0 267.230103 10.0 341.10611 999.0 387.111908 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328726 PEPMASS=212.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_D2_2_NEG:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328726 SCANS=7187 56.0634 10.0 60.864601 10.0 61.5452 11.0 68.997299 27.0 69.0187 12.0 70.0653 11.0 73.028503 22.0 74.795303 11.0 75.007698 18.0 79.956299 95.0 80.964302 50.0 93.033897 13.0 94.028999 37.0 94.894501 10.0 95.012901 142.0 95.801498 10.0 95.951599 11.0 96.008102 14.0 97.398201 10.0 108.044502 55.0 109.028702 26.0 112.039497 14.0 116.0709 71.0 130.032898 11.0 135.943497 13.0 136.039505 337.0 137.014008 12.0 137.023605 999.0 138.0186 29.0 139.028107 14.0 139.039505 45.0 140.931198 93.0 152.034698 26.0 167.954605 11.0 168.066193 38.0 169.050095 710.0 179.863998 12.0 180.032898 396.0 181.895996 15.0 183.953293 11.0 194.044693 23.0 212.005295 155.0 212.056198 187.0 212.091507 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328727 PEPMASS=385.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Hydroxycitric acid lactone (delta mass: 196.0744 Da; putative annotation: N/A; putative formula: C11H16O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328727 SCANS=7188 55.0187 40.0 57.034401 75.0 71.013901 38.0 73.029503 614.0 80.965202 11.0 83.013901 421.0 87.008904 25.0 87.056503 10.0 88.040497 37.0 99.008797 420.0 101.024498 27.0 116.072098 31.0 127.003799 935.0 129.104095 12.0 130.087601 12.0 142.998505 56.0 157.087204 33.0 157.134598 12.0 170.993805 12.0 189.004395 999.0 385.247711 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328728 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E12_NEG:scan:72 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328728 SCANS=7189 55.017502 20.0 57.033298 51.0 58.0047 24.0 59.012501 999.0 59.0149 12.0 69.033203 26.0 71.012497 450.0 72.991699 40.0 73.028198 214.0 75.0075 229.0 83.012398 40.0 85.028198 268.0 87.007599 64.0 89.023102 195.0 95.012398 13.0 97.028297 33.0 99.0075 32.0 99.0438 13.0 101.023102 491.0 101.033203 11.0 103.038803 134.0 113.022903 73.0 115.038597 14.0 119.033699 63.0 127.038597 33.0 129.017807 21.0 131.0336 35.0 145.049393 40.0 163.059906 510.0 177.038895 18.0 181.070602 341.0 291.072815 19.0 309.083496 13.0 327.092804 607.0 327.130096 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328729 PEPMASS=365.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 190.0477 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328729 SCANS=7190 55.179501 147.0 57.033298 282.0 59.012501 309.0 62.504799 146.0 68.996696 498.0 71.012497 302.0 72.991699 557.0 73.028099 470.0 82.895599 179.0 85.028198 756.0 87.007401 421.0 90.2938 184.0 95.012604 442.0 107.334396 168.0 111.007599 489.0 113.023003 999.0 129.018204 824.0 131.033493 269.0 139.001495 216.0 175.023605 427.0 219.879501 184.0 268.094604 183.0 270.366302 177.0 353.364594 219.0 365.072815 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328730 PEPMASS=375.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_04:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328730 SCANS=7191 50.090698 69.0 50.643799 39.0 57.035099 72.0 92.680702 40.0 116.927803 91.0 124.039597 39.0 127.820801 46.0 161.0242 999.0 250.070007 194.0 295.035187 44.0 307.09729 518.0 372.18689 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328731 PEPMASS=337.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Emodin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328731 SCANS=7192 66.495903 37.0 79.957199 44.0 90.064903 33.0 96.959999 233.0 124.763702 33.0 129.882904 32.0 174.679398 41.0 178.026398 31.0 181.065704 101.0 197.060593 100.0 209.940796 55.0 209.950897 70.0 210.032303 44.0 225.055603 835.0 227.034698 56.0 241.050598 233.0 261.000885 34.0 269.04541 999.0 295.01001 35.0 301.566315 36.0 309.025299 41.0 313.418091 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328732 PEPMASS=747.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 568.2131 Da; putative annotation: N/A; putative formula: C31H36O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_650_750:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328732 SCANS=7193 59.013 437.0 71.0131 410.0 72.433296 67.0 73.028801 117.0 81.742897 66.0 89.024101 322.0 92.078201 193.0 101.024399 371.0 113.0242 98.0 119.035103 339.0 131.034607 106.0 161.046097 188.0 179.056396 999.0 219.025406 75.0 221.067596 754.0 238.103302 93.0 249.542892 71.0 281.089508 107.0 341.10791 154.0 372.36261 80.0 383.120911 176.0 586.198425 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328733 PEPMASS=591.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 416.3644 Da; putative annotation: N/A; putative formula: C28H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080533:NIST_STD_1_c_neg:scan:9156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328733 SCANS=7194 75.0084 250.0 85.024002 19.0 85.029404 428.0 86.763603 11.0 87.007896 78.0 89.023804 51.0 95.013298 183.0 99.008102 162.0 101.023903 15.0 101.817398 15.0 102.1838 13.0 103.002899 78.0 111.009003 12.0 113.024399 999.0 115.003197 31.0 117.019402 115.0 129.019394 52.0 149.059906 560.0 157.013306 24.0 158.154099 14.0 175.024506 208.0 198.983505 14.0 279.028503 15.0 286.993896 15.0 295.228088 21.0 313.243286 14.0 338.986511 16.0 358.994202 14.0 400.332397 239.0 415.358612 197.0 476.409302 14.0 523.372681 32.0 528.83252 16.0 573.38269 20.0 573.460876 18.0 590.9953 18.0 591.390381 937.0 591.472595 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328734 PEPMASS=870.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-diphospho-.alpha.-D-mannose (delta mass: 265.966 Da; putative annotation: N/A; putative formula: C8H11O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person20_RBC_youth_NEG:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328734 SCANS=7195 344.036285 14.0 344.041107 16.0 344.045898 12.0 362.045685 14.0 362.050903 17.0 362.056091 13.0 424.008301 10.0 441.998505 33.0 442.005493 78.0 442.012512 115.0 442.019501 119.0 442.026611 86.0 442.0336 41.0 442.040588 10.0 604.026184 29.0 604.037476 217.0 604.048706 565.0 604.059875 903.0 604.071106 999.0 604.082275 779.0 604.093628 409.0 604.104797 121.0 707.938171 13.0 707.952393 31.0 707.966614 46.0 707.980896 48.0 707.995117 35.0 708.009399 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328735 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 80.0571 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328735 SCANS=7196 57.034302 76.0 57.034698 87.0 57.035099 61.0 59.013302 84.0 59.013699 119.0 59.014099 108.0 59.014599 66.0 73.0289 64.0 73.029503 78.0 87.007698 77.0 87.008499 111.0 87.009201 98.0 87.010002 59.0 97.065102 59.0 97.066002 65.0 239.063995 152.0 239.067505 440.0 239.070999 758.0 239.0746 999.0 239.078003 788.0 239.081604 461.0 239.085098 148.0 240.076508 74.0 240.080002 70.0 273.122498 59.0 273.126801 144.0 273.131104 237.0 273.135406 278.0 273.139709 196.0 273.144012 106.0 275.123413 60.0 275.127686 83.0 275.132111 67.0 318.196899 62.0 318.202301 61.0 318.229187 73.0 318.234589 109.0 318.23999 100.0 318.245392 60.0 319.028412 60.0 319.033813 62.0 319.108612 64.0 319.114014 101.0 319.119385 106.0 319.124786 73.0 319.146515 57.0 319.151886 76.0 319.157288 63.0 319.208191 65.0 319.213593 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328736 PEPMASS=482.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 176.0259 Da; putative annotation: N/A; putative formula: C5H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328736 SCANS=7197 57.931301 36.0 58.028702 58.0 69.955902 32.0 71.7146 34.0 74.023804 238.0 78.130798 35.0 86.023903 72.0 88.614403 39.0 97.039703 72.0 99.055298 98.0 100.003799 40.0 105.995598 55.0 128.034195 745.0 143.045197 999.0 145.060593 42.0 146.044495 104.0 153.066299 149.0 160.006805 283.0 167.045303 57.0 175.017502 114.0 177.033295 205.0 179.0457 251.0 185.056107 57.0 197.055695 69.0 197.783707 43.0 210.088501 247.0 254.078094 282.0 272.089111 423.0 288.065308 108.0 304.06131 230.0 306.076599 726.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328737 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_80_metabolomics_neg:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328737 SCANS=7198 52.477001 20.0 59.009499 25.0 59.012798 541.0 61.987301 36.0 71.012802 477.0 73.028397 40.0 85.028397 48.0 87.007896 28.0 89.023399 923.0 89.028702 16.0 101.023598 269.0 111.008003 24.0 113.023201 220.0 119.033997 288.0 131.034103 70.0 143.033997 68.0 179.055206 29.0 204.912994 123.0 226.264801 22.0 233.067505 30.0 251.046707 42.0 251.077103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328738 PEPMASS=491.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ile (delta mass: 246.1266 Da; putative annotation: N/A; putative formula: C8H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-1:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328738 SCANS=7199 72.180901 34.0 72.939697 34.0 82.029297 34.0 84.078697 34.0 94.413902 34.0 98.0224 34.0 109.026604 34.0 111.098503 34.0 112.075203 34.0 113.032303 176.0 113.490501 34.0 114.018997 34.0 115.184097 34.0 123.652 34.0 126.038498 34.0 128.623795 34.0 130.089706 999.0 136.702301 34.0 137.059006 34.0 138.082306 34.0 139.077698 34.0 139.242599 34.0 139.627701 34.0 140.080093 101.0 141.109497 68.0 141.379593 34.0 142.250397 34.0 143.480499 34.0 143.730896 34.0 144.676804 34.0 148.077301 34.0 150.909607 34.0 155.007202 34.0 155.119705 34.0 155.614197 34.0 156.107605 101.0 157.086304 34.0 159.106201 34.0 159.259399 34.0 165.091095 34.0 166.093796 68.0 166.618195 34.0 166.995605 34.0 168.977097 34.0 183.112 310.0 210.078598 277.0 226.394394 68.0 227.106506 965.0 245.109497 830.0 491.209686 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328739 PEPMASS=674.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 495.3931 Da; putative annotation: N/A; putative formula: C30H49N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096909_n:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328739 SCANS=7200 57.0331 26.0 57.488602 23.0 59.012299 969.0 60.379501 23.0 71.008598 43.0 71.012299 536.0 72.991402 26.0 85.027901 65.0 89.022903 999.0 90.352898 27.0 95.011902 32.0 101.016296 41.0 101.022903 791.0 112.038803 115.0 113.023003 335.0 115.0392 43.0 115.048599 27.0 119.0336 495.0 122.0597 75.0 131.033905 61.0 139.039001 52.0 140.070297 117.0 143.0336 54.0 147.925003 31.0 156.065506 39.0 161.044296 55.0 166.050598 36.0 179.055603 114.0 184.060394 241.0 197.130798 32.0 199.7966 26.0 218.852097 33.0 221.798492 27.0 231.241699 33.0 309.316498 102.0 337.311401 34.0 354.340302 32.0 355.322388 170.0 403.066101 34.0 410.3638 173.0 448.867493 28.0 450.395905 38.0 494.384888 235.0 512.394897 44.0 553.893677 29.0 674.447021 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328740 PEPMASS=663.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 514.2044 Da; putative annotation: N/A; putative formula: C37H26N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328740 SCANS=7201 59.012299 592.0 71.012299 619.0 89.022903 999.0 95.169098 101.0 99.007301 145.0 100.045998 101.0 101.023102 136.0 104.544296 102.0 112.984001 122.0 113.022499 155.0 125.023003 597.0 131.033493 259.0 141.091003 359.0 148.138199 109.0 149.0448 124.0 153.757904 105.0 183.066193 125.0 185.081406 852.0 191.054901 120.0 233.066299 472.0 293.088104 814.0 589.205688 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328741 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 268.1677 Da; putative annotation: N/A; putative formula: C10H21N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328741 SCANS=7202 57.0331 149.0 59.012501 415.0 64.931099 53.0 65.390999 50.0 67.103302 59.0 71.012497 527.0 72.991501 198.0 73.028099 56.0 75.007202 467.0 85.028 999.0 87.007301 180.0 89.022697 149.0 91.794502 93.0 95.012199 139.0 96.958603 613.0 98.955101 72.0 99.007301 208.0 110.7752 66.0 113.023003 885.0 115.002502 147.0 117.017998 112.0 119.048897 148.0 145.027298 78.0 153.994904 64.0 161.583206 59.0 163.038803 189.0 175.024506 121.0 191.144699 66.0 203.141495 73.0 205.158798 256.0 223.170807 84.0 267.1604 459.0 311.251007 63.0 347.908813 68.0 383.1539 416.0 443.190704 831.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328742 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 128.0108 Da; putative annotation: N/A; putative formula: C5H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328742 SCANS=7203 50.912601 119.0 53.094299 132.0 54.509998 119.0 55.017601 480.0 56.123798 126.0 57.9744 330.0 59.012402 809.0 60.193298 136.0 61.1469 155.0 69.634201 534.0 71.012398 363.0 73.027901 363.0 78.847397 127.0 82.981003 122.0 83.012299 167.0 89.022797 159.0 96.779602 314.0 101.023102 228.0 103.244499 163.0 127.002197 999.0 151.059998 253.0 198.289703 133.0 279.106812 248.0 279.143402 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328743 PEPMASS=311.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 17.831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328743 SCANS=7204 57.033199 113.0 59.012199 15.0 97.0644 72.0 113.095398 319.0 121.099998 14.0 123.079399 41.0 125.095802 297.0 139.111404 55.0 141.126495 87.0 149.095901 123.0 151.110596 15.0 167.106003 46.0 167.142899 13.0 177.126205 28.0 179.105896 15.0 185.116501 585.0 195.138 66.0 197.117996 173.0 209.118607 17.0 211.132294 14.0 223.132004 45.0 249.222107 69.0 275.202911 13.0 293.210602 999.0 311.166901 58.0 311.219696 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328744 PEPMASS=661.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328744 SCANS=7205 69.411301 10.0 111.202797 11.0 125.022903 12.0 135.137299 11.0 151.002701 31.0 160.6064 12.0 227.034302 86.0 229.051498 13.0 255.029694 244.0 256.035309 75.0 257.044098 25.0 284.032715 999.0 285.039215 507.0 286.043915 61.0 307.023285 20.0 327.050812 17.0 436.7677 11.0 593.151611 627.0 594.155884 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328745 PEPMASS=583.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleoside 11-methyl ester (delta mass: 180.0428 Da; putative annotation: N/A; putative formula: C2H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328745 SCANS=7206 57.550598 10.0 58.004601 53.0 59.009499 13.0 59.012501 268.0 68.996902 69.0 69.033203 171.0 71.012497 649.0 72.991699 120.0 83.012299 19.0 85.028198 75.0 85.368202 10.0 87.007301 63.0 89.023102 999.0 95.012199 27.0 95.048897 37.0 99.0075 34.0 101.023201 719.0 113.0233 287.0 119.033798 438.0 119.047501 12.0 121.028503 150.0 123.0439 38.0 125.023003 17.0 127.038902 53.0 131.034103 57.0 139.002701 24.0 143.034103 90.0 147.044296 19.0 149.0233 32.0 149.044601 47.0 151.0392 50.0 153.054596 39.0 161.044601 100.0 165.054306 28.0 179.055496 414.0 179.070496 36.0 181.050598 22.0 191.0345 29.0 192.698502 13.0 197.081604 36.0 222.766998 11.0 223.060898 485.0 229.470093 12.0 230.154205 12.0 311.868103 14.0 333.082794 13.0 359.134399 26.0 371.098694 30.0 403.124786 258.0 566.431519 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328746 PEPMASS=360.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 211.129 Da; putative annotation: N/A; putative formula: C6H13N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328746 SCANS=7207 59.016399 230.0 59.027302 39.0 60.021801 105.0 71.014702 234.0 72.021004 67.0 89.024902 713.0 89.054298 11.0 90.0299 189.0 91.0242 22.0 113.027496 60.0 113.036903 36.0 114.032799 85.0 131.032303 52.0 131.037598 65.0 132.037201 65.0 148.128494 41.0 149.045105 152.0 149.054596 14.0 150.047806 56.0 158.079498 57.0 166.092407 15.0 166.137497 176.0 209.115707 131.0 210.120102 444.0 210.1353 33.0 272.145508 75.0 316.139404 111.0 317.142395 20.0 360.175201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328747 PEPMASS=283.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stavudine (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:19:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328747 SCANS=7208 98.817497 15.0 100.789001 15.0 102.080597 16.0 121.7742 16.0 122.061897 20.0 125.036201 37.0 131.882294 19.0 140.976593 19.0 150.055695 37.0 155.081894 28.0 164.970398 18.0 193.060196 136.0 223.071899 999.0 223.093903 34.0 226.201599 17.0 283.09549 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328748 PEPMASS=697.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 194.0572 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328748 SCANS=7209 59.012501 543.0 71.008598 38.0 71.012398 788.0 72.991699 240.0 73.028099 106.0 75.007103 178.0 83.012299 36.0 85.028198 157.0 87.007103 96.0 89.023003 960.0 91.798599 79.0 95.011902 31.0 97.028099 50.0 99.007103 59.0 101.023003 760.0 109.028 71.0 111.007103 46.0 113.023003 512.0 119.033699 414.0 121.028 91.0 123.0438 999.0 125.023003 119.0 129.017807 122.0 131.033493 117.0 133.027893 35.0 135.043793 508.0 137.0233 49.0 141.018204 31.0 143.033401 104.0 149.044601 42.0 151.038895 85.0 161.023697 134.0 161.044098 211.0 165.054794 32.0 177.054993 34.0 179.033997 415.0 179.054993 267.0 185.044693 41.0 193.049698 741.0 197.044205 231.0 211.060303 524.0 221.044693 43.0 221.065903 676.0 251.055496 32.0 341.089294 43.0 355.1026 33.0 373.115112 53.0 383.119598 400.0 665.190613 82.0 697.213928 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328749 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328749 SCANS=7210 59.013699 52.0 71.013702 20.0 73.029404 96.0 85.029404 38.0 89.0243 28.0 101.024399 20.0 113.024498 15.0 125.024399 27.0 131.035004 44.0 133.050705 23.0 161.045502 999.0 161.052795 14.0 161.057693 17.0 169.014297 83.0 202.078796 32.0 206.972702 12.0 207.051102 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328750 PEPMASS=434.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 255.1072 Da; putative annotation: N/A; putative formula: C10H18N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328750 SCANS=7211 57.033901 44.0 58.146702 20.0 59.0131 284.0 71.013298 750.0 71.911003 19.0 72.9925 55.0 83.013397 35.0 83.441101 23.0 85.029099 546.0 87.008598 62.0 89.024101 392.0 92.047302 308.0 95.013603 239.0 101.0243 164.0 113.024399 999.0 119.034798 119.0 120.125999 24.0 129.950897 26.0 131.034897 27.0 137.925797 25.0 143.034698 79.0 161.045593 378.0 179.056 277.0 224.6604 23.0 341.108795 604.0 411.006714 27.0 411.060486 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328751 PEPMASS=1312.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 624.4226 Da; putative annotation: N/A; putative formula: C40H56N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328751 SCANS=7212 76.499298 14.0 78.9589 13.0 140.011795 29.0 196.038101 28.0 253.2173 999.0 254.220703 62.0 255.232803 293.0 255.267303 12.0 452.279388 35.0 686.4823 14.0 687.479187 25.0 688.492004 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328752 PEPMASS=902.658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 723.6016 Da; putative annotation: N/A; putative formula: C43H81NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328752 SCANS=7213 59.014 910.0 66.762299 211.0 71.014 705.0 72.415604 192.0 83.943802 211.0 89.0242 999.0 93.392097 248.0 101.024597 796.0 110.9757 203.0 113.024803 462.0 119.035004 513.0 146.061905 199.0 148.746704 187.0 161.048996 210.0 206.3918 246.0 250.818604 207.0 303.047211 216.0 337.35199 335.0 438.394806 816.0 466.424286 577.0 481.840515 211.0 567.059021 210.0 583.249817 203.0 856.652588 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328753 PEPMASS=357.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 188.0246 Da; putative annotation: N/A; putative formula: C8H13O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328753 SCANS=7214 122.036598 33.0 123.0448 202.0 137.023895 13.0 149.023804 26.0 151.039703 999.0 151.046494 18.0 151.049896 15.0 163.027298 13.0 169.0504 578.0 169.057907 14.0 173.460907 62.0 178.050293 32.0 211.039398 33.0 229.049606 28.0 241.049896 15.0 259.061188 45.0 319.081787 35.0 321.09671 27.0 331.089508 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328754 PEPMASS=633.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 458.1952 Da; putative annotation: N/A; putative formula: C26H26N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_10NEG:scan:5362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328754 SCANS=7215 63.954201 19.0 71.013397 26.0 75.0084 61.0 80.165199 18.0 82.140602 18.0 85.029503 260.0 86.555 18.0 87.0084 34.0 87.462898 17.0 93.119003 17.0 95.013802 123.0 99.008797 88.0 103.003403 38.0 112.985298 19.0 113.024498 599.0 113.028702 21.0 115.003601 26.0 117.019203 48.0 118.083298 20.0 129.019104 38.0 133.131897 17.0 175.025101 161.0 210.699402 18.0 258.292206 21.0 281.155487 486.0 405.983307 18.0 439.176392 44.0 446.378693 21.0 457.187714 999.0 633.220276 715.0 633.332214 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328755 PEPMASS=541.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 37.975 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_2_3:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328755 SCANS=7216 78.958397 52.0 89.023201 33.0 113.020798 50.0 161.043594 60.0 179.055099 63.0 323.098907 169.0 341.107788 152.0 361.059113 67.0 383.120209 92.0 421.078094 169.0 503.1604 999.0 541.035828 110.0 541.143616 630.0 541.211121 41.0 541.265625 55.0 541.351379 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328756 PEPMASS=599.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 406.1352 Da; putative annotation: N/A; putative formula: C23H22N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run892:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328756 SCANS=7217 133.029694 12.0 134.037506 15.0 161.024506 17.0 193.050507 999.0 193.066605 13.0 202.078796 22.0 523.197876 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328757 PEPMASS=525.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.1005 Da; putative annotation: 3-O-Feruloylquinic acid; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328757 SCANS=7218 51.495201 28.0 59.0135 106.0 60.896999 23.0 68.092903 27.0 71.013603 95.0 83.202698 25.0 85.029404 212.0 91.818802 29.0 95.013702 137.0 99.008598 150.0 103.003799 81.0 113.024399 870.0 115.003098 28.0 115.920502 75.0 117.019699 66.0 129.327103 28.0 149.060699 56.0 171.360901 29.0 173.045502 367.0 175.024796 222.0 175.039703 71.0 193.050507 377.0 205.724197 26.0 243.955093 43.0 262.592102 34.0 283.80249 27.0 349.092712 999.0 498.867798 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328758 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.0581 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328758 SCANS=7219 55.017899 152.0 56.909698 120.0 57.033798 128.0 59.012798 999.0 69.033699 201.0 71.012703 593.0 73.028297 296.0 80.964203 192.0 83.013 344.0 85.028702 535.0 87.007896 193.0 89.0233 615.0 97.028702 276.0 99.044403 142.0 101.023201 693.0 111.007698 431.0 111.0448 122.0 113.023804 390.0 113.060204 341.0 125.024399 136.0 127.039101 223.0 137.998199 101.0 143.034393 151.0 157.050003 216.0 163.061096 302.0 179.7099 103.0 220.477005 455.0 220.502808 211.0 221.128403 113.0 247.110306 180.0 265.117493 396.0 301.229095 132.0 309.107697 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328759 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1577 Da; putative annotation: Melezitose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A7:scan:84 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328759 SCANS=7220 51.025902 68.0 59.0131 268.0 60.709702 83.0 71.013199 257.0 77.637299 79.0 83.901901 87.0 87.0084 223.0 89.024101 308.0 97.076302 88.0 101.024101 228.0 103.754402 104.0 113.0243 176.0 124.299599 85.0 125.097603 143.0 136.938599 92.0 144.703796 82.0 179.056305 226.0 187.097702 999.0 203.761993 116.0 474.317688 106.0 528.675476 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328760 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.1205 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328760 SCANS=7221 52.494099 11.0 57.034302 17.0 59.013599 101.0 64.084198 12.0 71.013702 79.0 72.377296 11.0 72.992897 39.0 75.008598 75.0 79.957199 35.0 85.029404 256.0 87.008598 34.0 89.024399 32.0 95.013702 76.0 95.432503 13.0 96.959999 12.0 99.008698 410.0 103.003601 88.0 113.016197 19.0 113.024399 999.0 113.032501 27.0 115.003799 17.0 117.019402 49.0 129.019608 29.0 133.013901 20.0 144.9711 12.0 175.024704 296.0 181.123398 216.0 193.035294 149.0 195.066605 29.0 200.4189 12.0 207.104401 16.0 225.113297 766.0 225.150101 39.0 252.238007 15.0 321.191193 46.0 401.090515 104.0 401.148499 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328761 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 160.0739 Da; putative annotation: 2-[2-(2-Methoxyethoxy)ethoxy]acetic acid; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328761 SCANS=7222 55.869701 16.0 57.033798 18.0 59.012798 300.0 61.9874 27.0 65.229897 17.0 71.012802 214.0 72.9925 15.0 73.028503 141.0 74.195801 20.0 82.019302 15.0 83.0131 25.0 85.028397 139.0 87.007797 56.0 89.023399 376.0 89.176399 15.0 92.254997 16.0 94.0289 23.0 99.008003 18.0 101.023499 168.0 112.039703 19.0 113.023499 68.0 115.002998 35.0 116.070602 24.0 130.086105 25.0 131.034103 509.0 145.050003 50.0 164.071106 19.0 164.371704 19.0 165.0737 24.0 175.087402 26.0 177.063095 15.0 177.076294 999.0 177.093994 35.0 179.553696 15.0 186.092499 17.0 187.095306 71.0 193.098495 38.0 221.130905 20.0 222.822205 18.0 237.088394 22.0 247.111298 16.0 265.119385 128.0 265.154205 38.0 309.116089 104.0 309.145813 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328762 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 318.1678 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328762 SCANS=7223 56.1241 42.0 58.360901 39.0 59.013302 175.0 67.947403 39.0 71.013496 150.0 71.437599 41.0 79.524399 40.0 82.788902 48.0 85.029503 49.0 85.311401 42.0 89.024101 353.0 91.914101 103.0 97.224998 40.0 101.024498 157.0 102.1409 43.0 108.095596 48.0 112.985802 134.0 113.024696 188.0 119.035103 168.0 121.029198 41.0 123.009598 51.0 125.024399 431.0 131.034897 297.0 137.024597 59.0 143.035706 52.0 149.045593 58.0 149.187897 48.0 153.757706 52.0 169.014206 999.0 179.056305 76.0 191.056702 81.0 191.434494 48.0 289.166504 57.0 300.998901 130.0 409.17981 48.0 448.360901 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328763 PEPMASS=506.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.1343 Da; putative annotation: Cyclo(-L-Trp-L-Tyr); putative formula: C20H17N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_104NEG:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328763 SCANS=7224 50.3241 38.0 54.000401 43.0 54.666199 44.0 62.2001 51.0 64.777397 41.0 71.013901 101.0 72.766602 45.0 83.756203 41.0 85.029999 492.0 87.157097 39.0 91.553497 41.0 95.014099 190.0 97.713402 38.0 99.009102 61.0 103.003998 55.0 113.025101 949.0 116.928596 78.0 117.019501 57.0 117.503601 45.0 124.8965 45.0 132.553802 47.0 133.014801 52.0 175.025604 164.0 210.188904 44.0 220.079895 66.0 246.106506 288.0 268.128296 59.0 286.138092 999.0 330.128815 225.0 354.495789 40.0 374.797302 45.0 380.800598 40.0 506.161499 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328764 PEPMASS=453.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328764 SCANS=7225 57.033001 17.0 57.898399 11.0 59.012299 39.0 60.985199 11.0 71.012398 64.0 72.991798 11.0 73.028 22.0 75.007004 15.0 78.957497 13.0 81.033203 11.0 83.048599 24.0 85.027901 40.0 95.012199 10.0 99.0075 14.0 99.043503 12.0 101.023003 55.0 107.048798 32.0 108.020302 238.0 109.028099 374.0 111.044098 14.0 113.022903 45.0 121.028999 22.0 123.044502 23.0 125.059502 16.0 137.059494 76.0 151.038895 43.0 151.112106 15.0 152.010406 999.0 153.018204 418.0 155.070602 21.0 161.044205 37.0 163.038193 12.0 165.0186 24.0 165.055405 22.0 183.101105 15.0 195.064896 16.0 197.045197 14.0 207.029495 11.0 209.078201 73.0 225.041794 13.0 225.122192 11.0 247.476303 14.0 277.107605 11.0 315.072296 267.0 315.106293 20.0 372.095795 13.0 409.153992 20.0 423.130402 23.0 435.129486 280.0 453.141907 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328765 PEPMASS=424.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 249.1732 Da; putative annotation: N/A; putative formula: C15H23NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328765 SCANS=7226 57.034401 12.0 59.013599 110.0 71.013702 47.0 72.992996 17.0 75.008598 120.0 85.029404 224.0 87.008598 44.0 89.024399 28.0 95.013702 74.0 99.008698 135.0 103.003601 90.0 111.008797 12.0 113.024399 999.0 115.003601 37.0 117.019203 88.0 129.019302 60.0 157.014008 37.0 175.024597 265.0 248.165405 438.0 406.187195 23.0 424.197693 785.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328766 PEPMASS=452.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 277.1682 Da; putative annotation: N/A; putative formula: C16H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328766 SCANS=7227 50.245602 35.0 57.034302 14.0 59.013599 113.0 70.689903 10.0 71.013901 61.0 72.743599 12.0 75.008698 103.0 78.393997 13.0 85.029404 234.0 87.008698 63.0 89.024399 35.0 92.0625 14.0 95.013802 70.0 96.959801 71.0 97.029297 41.0 99.008698 105.0 101.756104 13.0 103.003799 80.0 113.024399 999.0 113.030602 13.0 113.032997 11.0 115.003197 58.0 117.019402 68.0 119.977997 12.0 129.019608 61.0 132.838898 11.0 157.014099 37.0 175.024704 325.0 175.0401 13.0 203.363403 12.0 233.701004 13.0 252.120499 11.0 276.097412 25.0 276.134094 18.0 276.160614 902.0 290.439514 14.0 383.153687 45.0 384.156586 992.0 452.028015 17.0 452.193787 631.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328767 PEPMASS=427.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.1729 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328767 SCANS=7228 50.008301 14.0 52.707401 15.0 57.0341 28.0 59.013599 111.0 60.675098 16.0 66.327003 16.0 71.013603 69.0 72.992798 21.0 75.008698 119.0 83.050003 28.0 83.7668 17.0 85.029404 277.0 87.008797 38.0 89.0242 31.0 92.061699 20.0 95.013702 81.0 99.009201 99.0 99.044998 81.0 103.003601 75.0 113.016502 35.0 113.024498 999.0 114.935303 17.0 115.003403 27.0 117.019203 45.0 129.019806 33.0 175.024902 252.0 189.165298 22.0 193.034897 110.0 193.123199 68.0 251.128906 23.0 251.134201 25.0 251.164993 713.0 298.135315 23.0 424.915802 20.0 427.196106 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328768 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 202.1571 Da; putative annotation: N/A; putative formula: C11H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328768 SCANS=7229 59.0135 94.0 59.763199 30.0 66.096497 38.0 71.013603 122.0 72.992699 84.0 75.008598 199.0 85.029503 299.0 89.024498 76.0 95.013603 92.0 99.008598 101.0 103.003601 90.0 113.024399 953.0 115.003601 49.0 117.019402 38.0 117.972603 35.0 127.846901 39.0 137.475906 35.0 147.660507 43.0 175.024597 259.0 193.035004 217.0 200.463104 41.0 201.055298 222.0 201.149597 999.0 312.302612 42.0 377.084412 134.0 377.182404 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328769 PEPMASS=589.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 262.1047 Da; putative annotation: N/A; putative formula: C11H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328769 SCANS=7230 57.3801 16.0 59.013199 22.0 61.8195 15.0 63.1007 15.0 63.661098 15.0 64.207603 16.0 71.013298 18.0 78.8395 17.0 83.049698 237.0 89.023804 29.0 109.029404 85.0 110.975601 28.0 112.985497 77.0 113.060898 47.0 113.485603 18.0 121.029404 343.0 122.032799 22.0 125.0242 19.0 141.055405 24.0 142.323502 20.0 147.045303 87.0 169.014404 52.0 174.014404 23.0 174.300201 18.0 179.071304 90.0 195.034103 20.0 203.071304 45.0 205.086807 825.0 206.090195 90.0 220.091599 22.0 250.904007 18.0 323.432098 20.0 325.108887 94.0 327.123688 999.0 328.126801 193.0 337.141998 26.0 344.229492 23.0 345.124786 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328770 PEPMASS=545.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:9979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328770 SCANS=7231 50.5107 48.0 53.575199 42.0 59.013199 248.0 61.227798 44.0 65.134804 39.0 66.504799 40.0 71.013397 179.0 73.112701 43.0 76.815399 45.0 83.050003 292.0 89.024101 274.0 90.4086 51.0 93.034401 66.0 101.0242 92.0 101.0606 71.0 103.437401 46.0 107.977898 42.0 109.029404 54.0 112.985603 542.0 113.0243 116.0 115.006104 53.0 119.034798 74.0 121.029404 301.0 122.032501 56.0 125.0242 60.0 131.035095 72.0 132.535202 45.0 149.045502 68.0 169.014099 81.0 171.7742 46.0 189.091904 72.0 189.128906 55.0 205.086807 491.0 205.566406 51.0 247.279694 49.0 248.937103 56.0 276.104492 52.0 300.028015 63.0 300.310486 52.0 301.035187 62.0 311.128906 999.0 312.132111 255.0 390.526215 138.0 391.029999 66.0 424.676392 53.0 440.952515 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328771 PEPMASS=581.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 104.0265 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328771 SCANS=7232 57.033901 47.0 59.013199 295.0 67.554604 35.0 70.7239 33.0 71.013397 317.0 73.0289 52.0 74.551399 35.0 83.049896 475.0 85.029099 54.0 86.474197 41.0 89.024101 286.0 101.0242 165.0 109.029404 201.0 113.024498 153.0 118.519897 34.0 121.029503 830.0 122.032898 75.0 124.6399 36.0 125.024399 130.0 126.789803 38.0 131.034698 45.0 135.008606 47.0 135.045105 72.0 147.045303 126.0 150.032501 66.0 152.011307 80.0 153.019394 78.0 165.055496 182.0 169.014008 288.0 169.050598 40.0 174.419098 36.0 174.955994 69.0 175.988998 37.0 179.071198 83.0 184.099197 33.0 195.065903 84.0 204.499207 37.0 205.086899 999.0 205.095993 61.0 206.0905 127.0 243.065903 65.0 305.215515 40.0 309.113007 42.0 327.123505 686.0 328.128296 135.0 366.508301 34.0 370.157806 38.0 460.170105 40.0 535.276184 76.0 547.664307 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328772 PEPMASS=969.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 81.9945 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_32.119:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328772 SCANS=7233 241.011398 23.0 283.261993 38.0 305.247101 37.0 419.253204 23.0 581.303894 32.0 887.556824 999.0 969.568115 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328773 PEPMASS=248.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 53.9755 Da; putative annotation: N/A; putative formula: C2H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328773 SCANS=7234 93.034302 38.0 167.002899 136.0 194.997803 999.0 205.124207 11.0 220.977295 69.0 238.987396 14.0 248.972 242.0 249.113297 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328774 PEPMASS=620.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 445.213 Da; putative annotation: N/A; putative formula: C23H32N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328774 SCANS=7235 57.034 27.0 59.013199 119.0 64.969704 19.0 71.013199 69.0 72.992599 15.0 75.008202 118.0 85.029099 338.0 87.008301 25.0 89.0242 15.0 93.034302 44.0 95.013702 132.0 99.008698 95.0 103.003601 70.0 113.024498 999.0 114.027901 27.0 115.003601 22.0 117.019501 32.0 129.019501 37.0 134.097504 21.0 141.001694 215.0 143.107803 829.0 144.111496 31.0 157.013901 18.0 175.024994 293.0 176.028702 12.0 178.087799 27.0 193.035294 14.0 198.059601 290.0 199.062302 19.0 200.054504 15.0 242.049606 71.0 243.052399 48.0 244.044693 71.0 245.048492 22.0 255.160797 38.0 300.091309 308.0 301.093109 20.0 303.144897 131.0 304.148712 79.0 305.150696 24.0 314.070587 26.0 315.073792 23.0 316.068207 40.0 317.068787 18.0 319.134888 164.0 336.050903 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328775 PEPMASS=528.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 353.0914 Da; putative annotation: N/A; putative formula: C13H19N7O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328775 SCANS=7236 51.471001 19.0 56.030998 21.0 59.013302 92.0 59.7808 18.0 63.961899 28.0 70.4506 21.0 71.013496 93.0 71.095703 21.0 72.251503 22.0 72.992699 100.0 85.029198 285.0 87.008698 39.0 95.013802 54.0 100.086899 20.0 102.906097 22.0 109.307503 20.0 112.978996 20.0 113.0243 999.0 114.028603 24.0 114.335297 21.0 115.003899 21.0 128.621597 20.0 131.035706 25.0 133.014603 28.0 141.001404 163.0 146.861694 21.0 158.649704 25.0 174.956207 29.0 175.024796 614.0 198.060501 115.0 209.592804 23.0 213.727707 24.0 242.214005 25.0 273.769104 22.0 284.095703 401.0 285.099396 29.0 342.653992 30.0 454.593597 29.0 460.130798 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328776 PEPMASS=1529.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 1020.3404 Da; putative annotation: N/A; putative formula: C52H48N10O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_RC8_01_8271:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328776 SCANS=7237 86.789101 12.0 87.0093 37.0 95.049896 75.0 106.042999 12.0 111.008904 32.0 113.0243 150.0 119.033501 12.0 121.029701 91.0 121.064499 12.0 123.046898 33.0 137.060699 10.0 139.003204 323.0 139.039993 78.0 139.074203 11.0 140.008804 21.0 149.023102 21.0 149.046997 11.0 165.057205 134.0 179.056702 27.0 181.042404 10.0 183.056503 11.0 187.3461 16.0 207.065796 137.0 208.068802 16.0 209.048599 159.0 210.051697 13.0 223.061096 11.0 227.054504 14.0 233.081207 237.0 234.083099 17.0 243.154694 10.0 277.069 12.0 347.113586 975.0 348.115112 128.0 389.108307 46.0 390.122498 18.0 509.167694 999.0 510.173615 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328777 PEPMASS=1631.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1088.4963 Da; putative annotation: N/A; putative formula: C69H60N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8282:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328777 SCANS=7238 71.015404 12.0 107.0504 27.0 113.023804 48.0 125.0616 64.0 133.066101 14.0 151.076294 81.0 161.046494 28.0 169.087402 91.0 185.117798 184.0 186.117905 10.0 195.064896 30.0 213.076294 95.0 227.130096 16.0 355.105286 10.0 357.11911 479.0 358.122498 53.0 375.130493 98.0 376.139587 10.0 541.223511 19.0 542.237488 10.0 543.245483 999.0 544.250488 202.0 545.25061 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328778 PEPMASS=251.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 162.0213 Da; putative annotation: N/A; putative formula: C3H6N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328778 SCANS=7239 55.018799 18.0 57.0345 18.0 58.0061 34.0 59.013901 494.0 71.014 338.0 72.993202 29.0 73.029404 16.0 83.013901 17.0 85.029701 64.0 87.008797 17.0 89.024597 346.0 95.013901 17.0 101.024597 120.0 113.024399 74.0 119.035103 96.0 131.035004 35.0 143.035095 37.0 161.045807 12.0 179.050903 22.0 233.041199 18.0 251.0457 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328779 PEPMASS=310.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 131.0947 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:3219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328779 SCANS=7240 59.012199 123.0 71.012199 103.0 85.027901 15.0 89.022797 97.0 101.022797 50.0 113.022797 39.0 119.033401 31.0 130.085907 999.0 143.033295 17.0 179.055206 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328780 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 148.0366 Da; putative annotation: N/A; putative formula: C5H8O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328780 SCANS=7241 91.017197 22.0 96.958397 279.0 108.019897 43.0 123.043404 219.0 125.034103 20.0 152.009903 40.0 167.033493 999.0 315.090088 13.0 315.126495 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328781 PEPMASS=119.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 29.9856 Da; putative annotation: N/A; putative formula: C4H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_KO3_NEG:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328781 SCANS=7242 53.446602 13.0 55.018398 55.0 58.0056 28.0 59.013401 999.0 63.708698 14.0 71.013603 375.0 72.992699 25.0 75.228996 15.0 83.013702 28.0 89.0242 54.0 93.884804 14.0 101.024399 26.0 102.173798 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328782 PEPMASS=511.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-76_NEG:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328782 SCANS=7243 179.055298 11.0 189.091599 35.0 295.093597 27.0 295.104614 47.0 295.135803 999.0 475.197113 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328783 PEPMASS=407.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 62.0579 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:8190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328783 SCANS=7244 51.896301 23.0 55.6745 21.0 57.033798 57.0 58.5504 22.0 61.987701 471.0 69.396698 22.0 76.8638 21.0 77.473503 22.0 86.783096 26.0 89.094498 22.0 91.9123 31.0 91.914703 35.0 95.634804 28.0 97.029198 26.0 98.898201 26.0 101.024101 30.0 104.209503 23.0 109.029404 110.0 113.0242 26.0 118.273598 33.0 121.029404 171.0 125.024101 37.0 128.112 26.0 136.586304 25.0 141.402695 25.0 144.131805 22.0 165.055603 999.0 166.059204 54.0 169.014297 116.0 179.071304 351.0 190.027603 26.0 191.035599 27.0 196.129898 27.0 197.661102 25.0 210.055099 29.0 212.1828 30.0 223.098404 38.0 245.009399 25.0 247.755997 28.0 271.217102 30.0 273.003998 66.0 284.887085 25.0 300.999695 31.0 310.156891 28.0 315.529999 30.0 316.03299 149.0 316.536011 26.0 345.134399 774.0 346.138397 82.0 354.748413 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328784 PEPMASS=408.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 62.9954 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:8303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328784 SCANS=7245 50.004299 10.0 51.562801 10.0 53.354698 14.0 54.426701 11.0 55.703899 13.0 57.033699 68.0 61.987499 637.0 72.5047 12.0 75.779602 12.0 79.487099 12.0 91.913002 45.0 95.512703 12.0 101.868698 12.0 103.5224 13.0 109.029503 101.0 121.029297 206.0 123.008698 33.0 125.024498 19.0 130.074097 12.0 165.049805 12.0 165.055603 999.0 166.058899 94.0 167.061203 17.0 169.014603 49.0 173.025101 17.0 179.071396 359.0 180.0746 44.0 189.988403 14.0 200.071793 22.0 205.013306 17.0 205.086807 31.0 223.097702 59.0 252.830597 17.0 284.734711 15.0 304.905914 13.0 316.032288 67.0 316.5354 20.0 327.122711 16.0 345.112793 20.0 345.119507 11.0 345.134491 689.0 346.137909 211.0 347.140411 20.0 399.028015 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328785 PEPMASS=447.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 268.1673 Da; putative annotation: N/A; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328785 SCANS=7246 55.018101 32.0 57.033901 127.0 57.7257 20.0 58.005199 27.0 59.013199 949.0 69.034103 30.0 71.013298 663.0 72.992599 69.0 73.029099 173.0 75.008499 24.0 83.013397 88.0 85.029198 258.0 87.008598 37.0 89.024002 144.0 92.069298 47.0 95.013298 48.0 97.029404 24.0 99.008499 82.0 99.044998 21.0 101.0243 381.0 113.0243 207.0 119.034798 34.0 123.081596 33.0 125.024597 25.0 137.096893 73.0 143.378006 22.0 147.157898 20.0 151.112305 35.0 153.128204 55.0 159.029907 27.0 161.045593 233.0 163.111801 30.0 179.143997 43.0 181.123596 58.0 184.639099 23.0 195.138504 119.0 197.154404 82.0 207.138794 40.0 225.149597 999.0 307.760986 22.0 315.181793 206.0 387.152588 39.0 387.202393 798.0 447.223602 816.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328786 PEPMASS=585.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 410.3165 Da; putative annotation: N/A; putative formula: C24H38N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_28:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328786 SCANS=7247 57.033401 28.0 59.012798 132.0 65.037003 18.0 68.994598 205.0 71.012703 129.0 72.991898 40.0 73.028198 19.0 75.007599 277.0 75.763603 18.0 80.963898 22.0 85.028297 436.0 86.493103 16.0 87.007599 99.0 89.023102 70.0 95.012703 120.0 99.0075 210.0 103.002403 70.0 105.093399 19.0 111.007599 19.0 112.984497 715.0 112.992203 17.0 113.0233 999.0 114.027 17.0 115.002403 74.0 117.018097 122.0 118.425301 22.0 129.018204 68.0 139.002808 22.0 149.059692 670.0 150.0634 18.0 157.013 55.0 175.023804 250.0 204.115997 19.0 295.016205 18.0 329.043915 23.0 334.176392 18.0 409.310791 233.0 410.313904 33.0 415.136505 19.0 585.343628 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328787 PEPMASS=593.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.3454 Da; putative annotation: N/A; putative formula: C28H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_11:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328787 SCANS=7248 57.033501 15.0 59.012699 85.0 65.928398 27.0 65.932899 17.0 71.012802 70.0 72.991997 24.0 73.028397 11.0 75.007599 190.0 85.028397 287.0 87.007599 60.0 89.023399 51.0 95.012604 86.0 99.007599 152.0 103.002602 59.0 111.007599 15.0 112.984398 17.0 113.0233 792.0 113.046204 12.0 114.026398 20.0 115.002602 45.0 117.018204 95.0 129.018295 59.0 135.044098 289.0 136.047104 10.0 139.003296 10.0 148.337097 11.0 157.013199 34.0 175.023697 210.0 402.31311 53.0 417.337402 293.0 418.340088 40.0 575.359009 18.0 593.36908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328788 PEPMASS=476.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 184.5234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328788 SCANS=7249 53.020199 94.0 58.029701 75.0 59.013699 95.0 71.013901 88.0 83.013901 37.0 89.024498 999.0 89.068604 30.0 100.040497 524.0 101.024498 106.0 112.040497 26.0 119.035103 75.0 119.293198 21.0 125.024597 40.0 138.056198 109.0 142.051102 73.0 154.051193 49.0 166.051193 70.0 184.061798 178.0 202.072403 76.0 256.082886 274.0 274.093414 491.0 435.162689 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328789 PEPMASS=981.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 654.3095 Da; putative annotation: N/A; putative formula: C35H50N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:10634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328789 SCANS=7250 50.484501 66.0 53.4981 61.0 56.6894 63.0 58.175701 71.0 58.649399 70.0 60.623299 73.0 63.938202 73.0 67.226196 70.0 75.487396 74.0 75.868103 69.0 75.994003 67.0 83.050003 196.0 87.5784 110.0 91.774902 72.0 91.913803 178.0 109.029701 90.0 119.444603 77.0 121.029602 177.0 123.495903 88.0 179.071503 97.0 192.608398 74.0 205.087097 858.0 206.091003 124.0 312.257294 84.0 327.123199 999.0 328.128693 159.0 358.900513 84.0 402.887787 82.0 429.473602 99.0 646.367615 99.0 695.617371 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328790 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 198.0309 Da; putative annotation: N/A; putative formula: C4H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328790 SCANS=7251 65.572502 12.0 71.013496 225.0 85.029503 155.0 89.024498 163.0 95.014 145.0 101.024803 39.0 113.024803 999.0 119.035301 46.0 131.035095 16.0 134.929306 10.0 143.025299 11.0 143.034805 62.0 161.032196 24.0 161.045807 453.0 179.042404 20.0 179.056595 164.0 182.377808 11.0 186.783295 12.0 192.367798 13.0 341.109314 270.0 503.161407 161.0 665.214783 235.0 712.762817 12.0 827.270203 326.0 863.245728 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328791 PEPMASS=1015.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scutellarioside II (delta mass: 508.1674 Da; putative annotation: N/A; putative formula: C18H40O8P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328791 SCANS=7252 97.0308 21.0 113.022697 13.0 117.0345 44.0 119.050598 216.0 121.032303 11.0 125.023598 13.0 137.024399 12.0 145.0289 999.0 146.032593 31.0 147.044006 20.0 163.039597 821.0 164.043701 25.0 169.047806 14.0 181.051193 42.0 199.059402 32.0 213.052902 10.0 215.070694 11.0 307.084808 20.0 345.098602 21.0 507.151886 724.0 508.153015 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328792 PEPMASS=549.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gln (delta mass: 275.1047 Da; putative annotation: N/A; putative formula: C11H14N7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328792 SCANS=7253 127.0467 29.0 128.0345 167.0 145.0616 178.0 212.109802 19.0 238.076797 20.0 238.083603 169.0 256.09491 182.0 274.103699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328793 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328793 SCANS=7254 52.023602 14.0 53.906799 55.0 55.017399 17.0 58.004799 27.0 59.012501 314.0 59.0186 29.0 66.124199 16.0 67.5644 85.0 70.028 14.0 70.8937 15.0 71.012497 473.0 72.991699 25.0 73.028099 63.0 83.012703 20.0 83.049202 15.0 85.028198 177.0 87.007401 67.0 89.0177 19.0 89.023102 289.0 95.012497 51.0 96.910202 21.0 96.915604 19.0 97.028297 35.0 99.007698 24.0 101.023102 276.0 111.0075 34.0 113.023201 440.0 114.018204 16.0 114.932602 26.0 116.927498 163.0 119.033897 56.0 125.0233 34.0 129.018204 36.0 131.033905 41.0 143.034103 70.0 161.044495 236.0 179.055099 79.0 203.055695 36.0 207.050903 25.0 233.066193 36.0 323.098114 235.0 443.7146 17.0 467.140686 22.0 485.151215 999.0 531.156677 458.0 531.233826 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328794 PEPMASS=250.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328794 SCANS=7255 56.234901 25.0 69.7976 35.0 74.023399 251.0 86.079803 28.0 96.958702 29.0 116.049301 28.0 127.877098 30.0 128.049805 37.0 130.065506 43.0 142.065598 41.0 156.6931 36.0 158.060104 152.0 182.865402 38.0 186.055496 106.0 198.120407 69.0 204.066193 999.0 204.085403 77.0 206.081802 109.0 232.1073 69.0 249.580505 57.0 250.079102 62.0 250.108795 100.0 250.1436 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328795 PEPMASS=827.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 162.0574 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B1:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328795 SCANS=7256 54.464802 15.0 59.014099 135.0 71.014198 299.0 72.993202 30.0 73.0298 55.0 75.009102 18.0 78.959198 23.0 83.014297 33.0 85.029701 165.0 86.025101 23.0 87.009201 89.0 89.024696 240.0 95.014 80.0 96.960297 24.0 97.029999 42.0 99.0457 19.0 100.040901 44.0 101.024696 134.0 113.024902 999.0 115.041 21.0 119.0355 74.0 125.0252 61.0 126.057503 17.0 127.040001 22.0 140.036102 20.0 143.035904 79.0 151.929306 14.0 154.051498 20.0 161.046097 415.0 170.046906 19.0 179.056702 176.0 179.074493 17.0 200.687393 14.0 231.951599 14.0 341.108612 39.0 707.228882 22.0 827.294373 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328796 PEPMASS=430.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 251.1523 Da; putative annotation: N/A; putative formula: C14H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328796 SCANS=7257 55.312901 165.0 58.434502 147.0 59.0131 981.0 60.1399 154.0 62.7411 155.0 71.013199 793.0 85.028801 224.0 89.024101 822.0 97.621101 200.0 101.0242 756.0 103.643997 190.0 113.024696 421.0 119.035202 236.0 156.249802 200.0 161.045197 267.0 387.202789 999.0 401.099701 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328797 PEPMASS=408.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 233.9188 Da; putative annotation: N/A; putative formula: C2H6O5P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328797 SCANS=7258 53.997398 10.0 57.033199 30.0 59.012402 131.0 61.2714 11.0 71.012299 38.0 72.991798 13.0 73.367798 11.0 74.023201 169.0 75.007202 71.0 75.026497 21.0 78.957703 18.0 85.027901 252.0 87.007103 25.0 89.022903 17.0 95.0121 111.0 99.007103 118.0 103.002098 69.0 112.936203 179.0 113.022697 999.0 114.0261 35.0 114.933197 74.0 115.002098 20.0 115.0271 25.0 117.017601 49.0 117.190598 11.0 129.0177 33.0 142.548599 12.0 152.994095 12.0 157.012497 25.0 172.550507 14.0 175.022903 371.0 176.026505 20.0 177.029404 12.0 192.065002 54.0 193.067902 56.0 228.789398 12.0 231.216599 13.0 258.824097 13.0 282.994812 13.0 288.968414 321.0 290.868103 13.0 290.96521 157.0 324.946014 16.0 326.9422 816.0 381.977997 13.0 408.93811 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328798 PEPMASS=261.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328798 SCANS=7259 57.0331 79.0 61.414902 54.0 85.027802 143.0 87.006798 78.0 96.958603 355.0 99.007103 274.0 105.018402 76.0 113.023003 150.0 123.815697 62.0 125.022797 64.0 131.408005 59.0 139.472198 56.0 141.018097 287.0 153.017593 999.0 171.028503 561.0 183.028107 69.0 201.040405 77.0 217.101501 63.0 242.6371 62.0 261.027588 605.0 261.061005 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328799 PEPMASS=821.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00091915-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328799 SCANS=7260 89.023903 11.0 101.024002 19.0 113.024002 15.0 133.029099 67.0 135.044495 53.0 153.055099 21.0 161.023804 832.0 162.027603 16.0 173.526001 13.0 173.5439 253.0 179.034698 24.0 459.148712 11.0 461.162109 15.0 477.15979 33.0 623.217285 255.0 624.223083 19.0 785.248779 999.0 786.252014 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328800 PEPMASS=535.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 360.1584 Da; putative annotation: N/A; putative formula: C21H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328800 SCANS=7261 71.014099 67.0 75.009003 53.0 85.0299 416.0 87.009102 53.0 89.024803 29.0 95.014297 206.0 99.009201 162.0 103.004097 62.0 111.0093 17.0 113.024902 947.0 115.004303 49.0 117.019997 64.0 129.020004 52.0 157.015305 29.0 173.473297 13.0 175.025803 206.0 269.083588 32.0 283.099701 10.0 299.094604 41.0 311.094391 104.0 314.118195 266.0 326.118286 191.0 328.135101 11.0 329.14151 544.0 341.14151 239.0 535.185486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328801 PEPMASS=931.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-5-((2S,3S)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl .beta.-D-glucopyranoside (delta mass: 466.1214 Da; putative annotation: N/A; putative formula: C33H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_GE3_01_3125:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328801 SCANS=7262 83.0131 14.0 123.044899 18.0 125.023499 281.0 143.036407 11.0 149.025101 15.0 151.002701 63.0 152.009094 93.0 153.018204 22.0 155.049698 10.0 161.020996 14.0 165.853806 11.0 177.017807 12.0 178.997803 38.0 181.013504 58.0 189.0522 15.0 217.050598 26.0 218.053497 11.0 241.048599 24.0 259.059601 74.0 274.054413 15.0 275.059204 85.0 284.025787 11.0 285.037689 195.0 301.022705 13.0 303.049408 113.0 304.04361 13.0 379.132996 11.0 421.113892 38.0 437.110596 240.0 438.110901 22.0 447.093994 97.0 448.093506 13.0 465.105408 999.0 466.108093 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328802 PEPMASS=997.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[5,7-Dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid (delta mass: 499.2636 Da; putative annotation: N/A; putative formula: C22H45NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328802 SCANS=7263 162.018005 28.0 176.035004 27.0 190.050705 21.0 214.045303 13.0 217.074799 13.0 218.083893 19.0 219.089996 15.0 230.082306 30.0 231.054993 22.0 244.062103 44.0 245.069901 51.0 249.063705 35.0 256.061798 27.0 258.111298 12.0 262.075104 11.0 263.076111 12.0 274.071808 31.0 284.091187 12.0 285.098511 11.0 298.106903 11.0 299.117889 37.0 316.117096 17.0 366.207092 20.0 367.179413 12.0 368.222992 65.0 394.237915 59.0 408.258301 11.0 410.270813 32.0 436.248596 289.0 437.259705 26.0 454.260803 699.0 455.262085 81.0 480.239288 119.0 481.242798 26.0 498.249298 999.0 499.254211 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328803 PEPMASS=530.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 355.1398 Da; putative annotation: N/A; putative formula: C13H26NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328803 SCANS=7264 51.355 53.0 57.034199 11.0 59.013699 113.0 61.638302 13.0 67.523003 13.0 71.013603 73.0 72.993103 15.0 75.008797 75.0 79.776398 13.0 85.029404 246.0 87.008698 50.0 89.0242 28.0 92.064598 17.0 94.428703 13.0 95.013802 92.0 99.008797 119.0 100.454803 15.0 103.0037 83.0 113.024498 978.0 115.003601 29.0 117.019096 84.0 121.804604 14.0 129.019501 52.0 141.814896 12.0 157.014496 41.0 175.024796 284.0 213.808105 16.0 221.079407 92.0 271.121307 78.0 286.145203 506.0 444.166901 22.0 457.150604 14.0 462.177612 999.0 530.273376 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328804 PEPMASS=484.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 309.1003 Da; putative annotation: N/A; putative formula: C11H23N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328804 SCANS=7265 53.359402 19.0 56.928299 24.0 59.0135 92.0 70.477097 23.0 71.013702 56.0 72.992699 54.0 75.008598 36.0 75.844299 26.0 81.936798 23.0 84.642502 25.0 85.029404 317.0 87.008598 42.0 89.0243 39.0 92.063499 37.0 95.013802 108.0 96.734299 27.0 99.008698 100.0 103.003799 77.0 109.542297 23.0 113.016502 50.0 113.024399 874.0 115.003502 32.0 117.019203 65.0 128.510803 25.0 129.018906 45.0 140.042206 23.0 175.024506 186.0 190.050003 29.0 193.035202 134.0 236.071899 121.0 264.102509 107.0 308.09259 999.0 404.053894 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328805 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 146.1907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:5296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328805 SCANS=7266 51.356602 23.0 59.012798 71.0 71.012703 25.0 79.0784 23.0 82.2183 21.0 82.769699 20.0 82.838097 21.0 89.0233 32.0 96.959099 727.0 101.023201 63.0 103.198502 23.0 103.533699 21.0 111.827599 25.0 113.023102 33.0 119.033501 24.0 138.969696 79.0 142.7043 24.0 149.443604 26.0 163.0392 61.0 167.176605 24.0 178.883408 115.0 180.899506 30.0 196.894104 304.0 216.893799 47.0 222.991806 30.0 225.149399 172.0 230.641098 23.0 241.001907 797.0 243.159897 45.0 267.741394 24.0 303.493408 37.0 405.049103 999.0 405.213287 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328806 PEPMASS=803.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 612.1485 Da; putative annotation: N/A; putative formula: C16H36N8O9S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328806 SCANS=7267 57.033501 82.0 58.431999 32.0 85.028397 999.0 103.0019 45.0 109.371696 35.0 113.866997 37.0 123.573303 33.0 124.652603 33.0 129.018204 176.0 130.870605 33.0 144.263901 33.0 147.028793 245.0 159.944794 36.0 191.018997 751.0 205.832703 40.0 209.029495 350.0 216.246399 109.0 284.032501 91.0 285.040497 47.0 303.502991 63.0 355.0672 397.0 447.092712 70.0 449.88089 34.0 489.752808 40.0 554.385071 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328807 PEPMASS=353.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.0994 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328807 SCANS=7268 57.034401 29.0 58.005699 12.0 59.013599 193.0 71.013702 120.0 72.992897 30.0 73.029198 17.0 75.008698 143.0 85.029404 435.0 87.008598 95.0 89.0243 75.0 92.062897 13.0 95.013702 118.0 99.008698 231.0 103.003601 67.0 111.008797 13.0 113.024399 999.0 115.003601 51.0 117.019203 156.0 129.019196 95.0 148.052994 94.0 149.060699 291.0 157.014008 39.0 175.024597 113.0 177.091904 349.0 177.107605 12.0 273.076904 182.0 273.109589 11.0 335.116699 11.0 353.034088 44.0 353.073914 10.0 353.125 94.0 353.161987 22.0 353.235413 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328808 PEPMASS=487.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 289.2 Da; putative annotation: N/A; putative formula: C13H27N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328808 SCANS=7269 71.048401 12.0 78.957298 82.0 81.032799 66.0 82.028099 346.0 83.048599 11.0 84.007599 13.0 84.043701 32.0 85.027802 38.0 92.048897 54.0 94.028198 112.0 95.012299 11.0 98.059601 16.0 99.043404 38.0 101.023003 11.0 107.036003 26.0 108.0439 863.0 109.028 23.0 110.0233 31.0 110.059402 54.0 111.043503 17.0 112.038803 256.0 123.055199 11.0 124.038902 79.0 126.054497 54.0 134.023895 16.0 136.038895 999.0 137.042404 21.0 139.037003 16.0 139.074905 11.0 198.039795 225.0 219.005997 87.0 219.087296 27.0 222.124405 15.0 241.068695 11.0 266.114288 25.0 287.187714 31.0 288.095306 26.0 288.190613 33.0 487.256409 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328809 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 222.1261 Da; putative annotation: N/A; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:4960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328809 SCANS=7270 56.2314 18.0 56.701801 19.0 57.5854 21.0 71.013702 96.0 72.993103 21.0 74.185699 20.0 75.008499 77.0 85.029503 96.0 87.008598 58.0 95.013702 28.0 96.959999 79.0 98.503899 25.0 99.008797 41.0 101.024498 20.0 113.024498 153.0 114.027901 31.0 115.0289 22.0 129.019302 88.0 131.034698 22.0 173.473206 68.0 175.024902 30.0 177.040695 999.0 177.128693 169.0 194.253906 23.0 195.0513 47.0 205.625305 20.0 207.956299 22.0 221.118607 26.0 223.097794 20.0 245.812607 22.0 282.483704 21.0 362.629395 21.0 363.166595 122.0 399.167999 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328810 PEPMASS=544.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 244.0694 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328810 SCANS=7271 71.013603 44.0 71.013901 45.0 79.9561 36.0 79.956398 120.0 79.956802 268.0 79.9571 429.0 79.957497 466.0 79.957802 315.0 79.958099 162.0 79.958504 44.0 80.964203 104.0 80.9646 236.0 80.964897 378.0 80.965302 408.0 80.965599 274.0 80.966003 141.0 80.966301 41.0 96.958199 36.0 96.958603 110.0 96.959099 358.0 96.959503 682.0 96.959999 999.0 96.960403 911.0 96.960899 564.0 96.961304 243.0 96.9618 63.0 100.039803 63.0 100.040298 94.0 100.040802 86.0 100.041298 53.0 138.968201 39.0 138.968903 134.0 138.969696 264.0 138.970505 397.0 138.971298 379.0 138.972 239.0 138.972794 109.0 180.981201 44.0 180.982407 39.0 198.990295 59.0 198.991699 79.0 198.992996 64.0 198.994293 38.0 300.032715 34.0 300.035095 102.0 300.037598 176.0 300.0401 231.0 300.042511 183.0 300.045013 108.0 300.047485 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328811 PEPMASS=661.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 361.1628 Da; putative annotation: N/A; putative formula: C20H28NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328811 SCANS=7272 71.013496 39.0 71.013702 39.0 72.992897 34.0 79.956398 119.0 79.956703 266.0 79.957001 425.0 79.957397 456.0 79.957703 306.0 79.958099 157.0 79.958397 46.0 80.964203 117.0 80.9646 249.0 80.964897 390.0 80.965302 400.0 80.965599 262.0 80.966003 129.0 80.966301 37.0 83.013901 34.0 96.958603 111.0 96.959 371.0 96.959503 695.0 96.9599 999.0 96.960403 884.0 96.9608 542.0 96.961304 226.0 96.9617 62.0 100.039299 39.0 100.039703 75.0 100.040199 110.0 100.040703 99.0 100.041199 61.0 138.968002 40.0 138.968796 145.0 138.969604 287.0 138.970398 432.0 138.971207 408.0 138.971893 257.0 138.972702 117.0 180.981293 37.0 180.982498 33.0 198.990295 35.0 198.991592 50.0 198.992996 43.0 300.03241 38.0 300.034912 115.0 300.037415 198.0 300.039886 260.0 300.042297 208.0 300.0448 123.0 300.047211 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328812 PEPMASS=543.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 368.1828 Da; putative annotation: N/A; putative formula: C13H29N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328812 SCANS=7273 71.014099 67.0 75.009102 39.0 85.0299 461.0 86.033302 76.0 87.009201 56.0 89.024902 25.0 95.014297 227.0 96.0177 47.0 99.0093 185.0 100.012604 24.0 103.004204 53.0 111.009399 15.0 113.025002 999.0 114.028297 226.0 115.004204 44.0 117.019897 62.0 129.020096 56.0 157.014999 23.0 175.025803 222.0 176.029099 65.0 280.063812 31.0 281.0672 49.0 282.074707 12.0 294.079102 61.0 295.082611 87.0 309.101593 42.0 309.138794 15.0 310.10611 74.0 310.141113 23.0 311.114288 11.0 337.133698 45.0 338.141388 411.0 339.145386 841.0 366.173309 187.0 367.176788 656.0 543.210022 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328813 PEPMASS=436.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328813 SCANS=7274 61.9869 350.0 90.941803 11.0 121.935799 12.0 159.666107 12.0 213.055405 119.0 215.034897 37.0 215.729996 13.0 227.034698 105.0 228.042603 88.0 255.029907 448.0 257.045898 55.0 272.033386 23.0 273.041107 56.0 287.056213 327.0 288.062592 26.0 289.071503 93.0 319.082214 999.0 351.069611 19.0 351.108795 229.0 404.060486 19.0 428.414703 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328814 PEPMASS=317.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328814 SCANS=7275 71.012199 13.0 71.048599 45.0 82.952599 22.0 83.0485 14.0 88.002197 12.0 89.022697 12.0 91.038597 20.0 97.027901 61.0 97.064301 38.0 99.007202 344.0 109.064301 22.0 110.035599 17.0 116.070198 20.0 123.0802 20.0 125.095703 122.0 127.111198 16.0 128.033707 20.0 135.080002 13.0 143.070297 11.0 144.044296 29.0 145.100998 11.0 153.127106 21.0 155.142807 22.0 161.095993 11.0 163.111603 235.0 181.122299 602.0 197.117706 25.0 199.132996 423.0 207.101898 642.0 225.112595 999.0 243.123398 910.0 317.161011 532.0 317.196808 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328815 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 282.1833 Da; putative annotation: N/A; putative formula: C16H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328815 SCANS=7276 50.542301 115.0 55.503799 104.0 57.033298 158.0 59.012501 395.0 62.668598 115.0 71.012398 473.0 72.991699 225.0 73.028297 142.0 74.541199 133.0 75.007301 252.0 85.027901 872.0 87.485603 152.0 89.022598 143.0 91.4739 113.0 95.012398 139.0 96.958702 331.0 99.007401 149.0 101.0233 138.0 103.002403 225.0 113.022903 999.0 159.001801 127.0 162.053696 184.0 195.428802 156.0 209.177399 173.0 219.174606 419.0 263.164398 144.0 267.172607 141.0 281.143311 133.0 281.175812 387.0 375.564606 185.0 393.421204 154.0 410.05719 132.0 457.208313 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328816 PEPMASS=795.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 620.2849 Da; putative annotation: N/A; putative formula: C35H47N2O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328816 SCANS=7277 57.033298 116.0 59.012299 403.0 71.012299 308.0 72.9916 319.0 73.028099 120.0 73.847198 130.0 75.007301 196.0 82.913803 149.0 84.098198 122.0 85.027802 840.0 91.789703 155.0 91.794502 240.0 95.012398 153.0 103.0019 213.0 113.023102 999.0 123.868103 160.0 133.064697 360.0 163.075607 325.0 175.023697 208.0 193.034897 674.0 243.033707 396.0 270.171814 156.0 366.035797 147.0 397.152191 328.0 505.755005 152.0 672.552795 185.0 766.543823 225.0 766.67041 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328817 PEPMASS=847.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5.alpha.-Androstan-17.beta.-ol-3-one glucosiduronate (delta mass: 382.1629 Da; putative annotation: N/A; putative formula: C19H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328817 SCANS=7278 59.012299 81.0 67.288597 25.0 71.012398 91.0 72.9916 67.0 75.007301 354.0 75.724403 29.0 78.116501 33.0 85.028 398.0 86.2948 37.0 89.023102 49.0 95.012497 68.0 99.007301 35.0 113.023102 368.0 159.116898 35.0 175.024094 43.0 193.034805 78.0 266.014008 35.0 381.156189 80.0 407.160889 34.0 465.248596 999.0 696.821411 37.0 765.025513 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328818 PEPMASS=785.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 610.2789 Da; putative annotation: N/A; putative formula: C45H39P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328818 SCANS=7279 57.032902 173.0 59.012501 279.0 59.663502 122.0 66.617104 138.0 66.791199 116.0 71.012398 243.0 76.365799 122.0 85.028 575.0 91.791397 223.0 95.0121 264.0 97.854897 148.0 113.022903 999.0 113.916801 129.0 133.0121 147.0 175.023895 271.0 188.508499 142.0 281.921692 151.0 415.12619 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328819 PEPMASS=732.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 541.1221 Da; putative annotation: N/A; putative formula: C26H23NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl1:scan:4652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328819 SCANS=7280 57.032902 16.0 78.957298 10.0 85.027901 233.0 92.191704 13.0 110.983704 21.0 129.018005 32.0 133.013 11.0 134.045807 128.0 135.0439 11.0 147.028702 26.0 179.034393 11.0 191.0186 226.0 209.029404 999.0 360.071686 105.0 371.061798 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328820 PEPMASS=375.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 208.0582 Da; putative annotation: N/A; putative formula: C7H12O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1048:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328820 SCANS=7281 89.024399 70.0 93.034599 19.0 107.014 27.0 108.021797 61.0 113.024498 30.0 121.029503 23.0 122.037399 11.0 123.045197 178.0 125.024498 50.0 151.003693 69.0 152.011505 165.0 161.045502 12.0 165.019302 16.0 166.027206 203.0 167.035004 999.0 167.042801 19.0 167.047806 15.0 181.050705 37.0 194.022095 63.0 202.078796 70.0 202.095901 14.0 209.045593 170.0 239.056305 12.0 269.066895 13.0 329.088013 82.0 375.06839 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328821 PEPMASS=353.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 158.0189 Da; putative annotation: N/A; putative formula: C2H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328821 SCANS=7282 55.749802 30.0 59.012299 107.0 60.610298 29.0 61.008701 87.0 63.953602 32.0 71.012199 81.0 72.9916 40.0 75.007301 878.0 75.380501 31.0 78.385803 32.0 78.957603 96.0 85.008698 155.0 85.027802 84.0 87.007301 95.0 89.022697 96.0 91.792297 41.0 92.926498 726.0 94.681 38.0 94.9235 707.0 96.920197 33.0 96.968399 70.0 98.157204 32.0 99.007301 196.0 101.003899 54.0 113.023499 65.0 115.018799 57.0 117.018204 47.0 120.8508 39.0 129.017899 369.0 135.028503 663.0 143.014496 90.0 145.030106 36.0 158.418304 42.0 161.024902 231.0 165.039703 287.0 173.024994 81.0 176.910202 52.0 177.039001 77.0 195.050095 999.0 233.046097 171.0 234.866806 127.0 236.864105 123.0 263.057495 74.0 293.068787 63.0 294.822113 63.0 353.090515 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328822 PEPMASS=328.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 139.9783 Da; putative annotation: N/A; putative formula: C2H4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328822 SCANS=7283 59.012402 14.0 130.041306 87.0 131.049393 30.0 144.044601 36.0 158.060394 89.0 188.070999 999.0 248.092407 72.0 282.022491 16.0 328.049988 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328823 PEPMASS=567.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.9366 Da; putative annotation: N/A; putative formula: C10H7N3O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328823 SCANS=7284 57.0331 20.0 59.012299 128.0 67.6726 10.0 71.012398 36.0 73.028099 14.0 75.007202 60.0 78.957603 13.0 85.027901 253.0 87.007301 22.0 89.022903 17.0 92.982201 279.0 92.988701 18.0 95.0121 99.0 99.007103 96.0 103.002098 70.0 103.9189 24.0 110.939301 247.0 110.947098 19.0 112.9366 18.0 113.022697 999.0 114.025803 11.0 115.001701 15.0 117.017799 45.0 129.0177 36.0 148.908005 16.0 152.994095 18.0 157.012299 21.0 168.8974 21.0 175.022995 382.0 176.903503 43.0 202.909698 13.0 204.8983 17.0 217.000198 12.0 219.748306 24.0 222.024704 173.0 245.009796 11.0 263.912201 11.0 276.795197 12.0 279.983185 13.0 280.915009 17.0 286.971008 451.0 288.968811 29.0 322.947815 678.0 324.944611 36.0 344.932404 19.0 404.94989 59.0 411.843811 29.0 429.853607 20.0 489.861786 18.0 567.96228 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328824 PEPMASS=593.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 265.9207 Da; putative annotation: N/A; putative formula: C8H2N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:8648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328824 SCANS=7285 54.7113 47.0 54.955601 49.0 55.383801 46.0 58.192799 48.0 65.705803 48.0 69.205399 56.0 76.544601 53.0 78.250198 55.0 81.7192 51.0 83.049797 255.0 84.053299 54.0 91.914299 83.0 103.039902 122.0 109.029198 91.0 114.713303 68.0 121.029503 365.0 129.872498 57.0 130.944397 63.0 147.044998 65.0 169.014496 61.0 179.071594 72.0 205.086807 630.0 206.089706 77.0 212.294296 60.0 227.200104 60.0 258.468689 58.0 266.548401 68.0 300.999115 82.0 327.123596 999.0 328.127289 209.0 337.856598 60.0 384.987793 701.0 385.990387 181.0 405.68869 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328825 PEPMASS=364.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 189.1153 Da; putative annotation: N/A; putative formula: C12H15NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:3590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328825 SCANS=7286 57.033501 27.0 59.012798 158.0 71.012703 101.0 72.991997 36.0 73.028297 18.0 75.007698 260.0 75.012497 10.0 80.964302 42.0 85.022301 14.0 85.028397 458.0 87.007698 104.0 89.0233 69.0 94.028702 18.0 95.012802 131.0 99.007698 227.0 101.023102 11.0 103.002502 76.0 111.0075 18.0 112.984299 20.0 113.003899 14.0 113.0233 999.0 113.047699 11.0 114.026802 22.0 115.002403 68.0 117.018204 148.0 124.006401 14.0 129.018204 84.0 131.081604 11.0 139.002304 12.0 157.013199 39.0 172.075302 41.0 173.103302 16.0 175.023804 217.0 188.056595 47.0 188.107101 740.0 188.135803 12.0 189.111206 46.0 233.104507 20.0 322.178192 14.0 346.131104 33.0 363.152191 34.0 363.203094 14.0 364.140106 708.0 364.197296 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328826 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328826 SCANS=7287 50.901402 21.0 57.0345 74.0 59.011101 52.0 59.013901 673.0 68.995697 103.0 69.034599 129.0 71.013901 352.0 71.050301 51.0 72.380203 28.0 73.029404 117.0 74.645302 28.0 78.959198 34.0 79.651604 24.0 85.029701 191.0 87.045197 47.0 89.024498 306.0 101.024696 240.0 111.082199 34.0 113.024498 93.0 119.034897 119.0 125.024002 38.0 131.035599 40.0 132.0215 40.0 133.735001 39.0 135.066803 191.0 139.113007 345.0 143.013 49.0 159.008896 71.0 161.0457 101.0 179.055893 45.0 183.102798 999.0 187.004105 83.0 214.999496 115.0 216.007004 37.0 242.9953 71.0 270.988403 280.0 297.119293 459.0 298.98349 105.0 299.706085 35.0 299.991211 136.0 300.999115 130.0 329.999908 53.0 331.010101 88.0 331.177704 85.0 341.99231 34.0 442.659698 36.0 447.056 76.0 463.222412 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328827 PEPMASS=413.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.0419 Da; putative annotation: N/A; putative formula: C18H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328827 SCANS=7288 59.012299 39.0 59.012798 36.0 71.011803 32.0 71.012398 45.0 71.013 39.0 85.026398 36.0 85.027199 69.0 85.027901 102.0 85.028702 95.0 85.029404 59.0 95.012199 37.0 95.0131 34.0 99.007004 45.0 99.007896 47.0 99.008904 31.0 103.0019 36.0 103.002899 37.0 113.019501 42.0 113.020599 142.0 113.021797 268.0 113.022903 388.0 113.024101 345.0 113.0252 212.0 113.026299 88.0 175.020203 58.0 175.0224 97.0 175.024597 115.0 175.026794 82.0 175.029007 44.0 195.015594 68.0 195.018204 159.0 195.020798 257.0 195.023407 280.0 195.026001 191.0 195.028503 100.0 237.020294 52.0 237.023804 188.0 237.027298 496.0 237.030701 829.0 237.034195 999.0 237.037704 729.0 237.041107 407.0 237.044601 127.0 237.048004 36.0 413.047607 38.0 413.055511 80.0 413.063507 124.0 413.071503 119.0 413.079407 75.0 413.087402 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328828 PEPMASS=807.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 628.201 Da; putative annotation: N/A; putative formula: C21H36N6O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328828 SCANS=7289 59.012501 999.0 59.0149 14.0 59.015598 18.0 67.017502 22.0 68.996803 186.0 69.033203 161.0 69.167198 88.0 71.008499 13.0 71.012497 616.0 71.016502 15.0 72.991699 53.0 83.012497 24.0 85.028099 98.0 87.0075 28.0 89.023102 460.0 95.012703 35.0 95.048897 48.0 96.777901 24.0 99.0075 20.0 101.023003 365.0 111.007401 21.0 113.022903 181.0 119.033501 221.0 119.047699 15.0 121.027802 135.0 123.043602 22.0 125.022797 13.0 127.038498 29.0 131.033707 28.0 139.003006 16.0 143.033707 65.0 147.042603 18.0 149.022995 15.0 149.044098 25.0 153.054199 18.0 159.300201 14.0 161.044296 63.0 179.054993 240.0 179.069199 20.0 187.939697 13.0 197.081497 37.0 223.037903 15.0 223.060394 436.0 238.620605 13.0 241.070099 13.0 333.083313 19.0 359.137207 15.0 371.097412 30.0 403.124695 253.0 776.132996 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328829 PEPMASS=277.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIHYDROXYBENZOIC ACID"" (delta mass: 124.0898 Da; putative annotation: N/A; putative formula: C8H12O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328829 SCANS=7290 53.034801 52.0 53.460098 48.0 54.478199 63.0 80.963898 256.0 81.033203 105.0 92.659401 289.0 93.260597 66.0 93.833298 64.0 97.217796 71.0 98.881798 57.0 104.625198 57.0 115.574997 59.0 120.781197 63.0 121.028397 420.0 123.080299 367.0 125.0233 155.0 136.075897 999.0 138.054901 76.0 145.096802 63.0 146.081299 267.0 165.091095 258.0 177.092194 88.0 189.091705 107.0 189.128403 486.0 191.106796 124.0 204.080002 68.0 205.123398 88.0 209.074997 72.0 215.108093 317.0 233.119003 747.0 239.229706 63.0 259.096405 90.0 277.080414 97.0 277.1073 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328830 PEPMASS=797.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 636.4273 Da; putative annotation: N/A; putative formula: C35H61N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328830 SCANS=7291 58.918301 13.0 59.012501 120.0 70.115303 14.0 71.012497 414.0 73.028 167.0 83.012703 27.0 83.270103 13.0 83.495399 16.0 83.499702 29.0 85.027702 159.0 89.0233 181.0 92.660896 78.0 95.013397 17.0 97.028198 54.0 99.007896 93.0 101.0158 11.0 101.023499 597.0 103.372002 14.0 113.023201 373.0 119.033897 126.0 125.023804 22.0 131.033997 218.0 143.034103 62.0 159.028702 86.0 161.045105 360.0 179.055801 28.0 205.034897 20.0 241.011993 16.0 280.839813 19.0 327.806488 14.0 407.279999 16.0 510.949707 14.0 589.412781 105.0 633.407227 28.0 690.160583 15.0 751.467712 999.0 797.539673 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328831 PEPMASS=367.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 165.1979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep2:scan:4295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328831 SCANS=7292 55.9879 11.0 57.174099 10.0 104.953796 11.0 119.985703 11.0 132.711807 13.0 152.483795 11.0 162.842804 12.0 189.415298 13.0 199.793198 11.0 202.078796 999.0 203.082397 145.0 214.089203 12.0 268.491699 12.0 294.963989 12.0 305.285309 14.0 323.2948 94.0 345.109894 12.0 349.274689 57.0 367.254791 17.0 367.284485 596.0 367.318207 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328832 PEPMASS=689.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 510.2682 Da; putative annotation: N/A; putative formula: C26H43N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ1_neg_1:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328832 SCANS=7293 56.908798 236.0 59.012699 522.0 71.012703 369.0 72.546303 220.0 89.023399 687.0 101.023102 470.0 104.952698 227.0 113.023399 298.0 119.0345 366.0 136.824493 245.0 179.056 337.0 220.746002 999.0 221.067596 316.0 223.000107 223.0 227.031799 258.0 276.354889 226.0 303.147705 290.0 468.736786 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328833 PEPMASS=218.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 41.011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_02:scan:4818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328833 SCANS=7294 59.012699 693.0 60.015999 25.0 61.016899 97.0 61.987202 169.0 106.917503 17.0 115.954102 21.0 116.925598 16.0 116.933296 20.0 124.9412 10.0 132.920502 16.0 137.023407 11.0 147.944107 210.0 159.944199 557.0 174.967804 999.0 174.991104 58.0 175.995407 13.0 176.987701 78.0 176.996307 87.0 191.934296 729.0 218.957901 229.0 218.998093 42.0 219.008194 104.0 219.030594 12.0 219.138504 12.0 219.175201 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328834 PEPMASS=521.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 180.1178 Da; putative annotation: N/A; putative formula: C10H17N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328834 SCANS=7295 55.019299 11.0 57.926201 13.0 59.014198 250.0 71.014198 196.0 73.0298 117.0 81.034698 10.0 83.014297 36.0 85.029701 55.0 87.008797 11.0 89.024803 193.0 95.014702 11.0 97.029999 64.0 99.009598 13.0 101.024902 325.0 113.024902 123.0 113.033401 12.0 115.040298 14.0 116.929298 21.0 119.035797 74.0 125.025597 17.0 131.035706 15.0 143.035706 45.0 153.129196 144.0 159.030807 13.0 161.046402 146.0 179.057098 70.0 179.108597 58.0 197.1194 203.0 221.067093 46.0 258.054688 18.0 263.079803 18.0 273.080292 25.0 285.079498 11.0 286.0495 121.0 287.054596 17.0 301.027893 11.0 301.073212 999.0 302.08139 29.0 316.096802 868.0 317.105591 42.0 359.281586 135.0 435.113708 20.0 453.128815 15.0 506.143799 25.0 521.16803 246.0 521.331787 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328835 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 209.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S050:scan:9055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328835 SCANS=7296 102.034302 53.0 113.022102 37.0 132.047501 30.0 134.060699 91.0 163.037292 23.0 175.022995 83.0 178.049698 999.0 207.0616 76.0 209.085693 64.0 210.028503 51.0 213.073807 90.0 381.076111 51.0 381.092407 197.0 381.117706 52.0 383.07019 52.0 383.092499 336.0 384.100311 86.0 384.114014 104.0 385.106689 35.0 385.120514 43.0 385.160706 52.0 386.096985 87.0 386.11441 61.0 387.033508 217.0 387.088409 87.0 387.101288 52.0 387.134003 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328836 PEPMASS=786.616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 607.5599 Da; putative annotation: N/A; putative formula: C29H65N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098451_n:scan:3219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328836 SCANS=7297 50.689602 168.0 59.012199 973.0 71.012199 861.0 79.093803 180.0 83.876602 219.0 89.022797 999.0 90.742302 188.0 90.865601 259.0 101.023003 795.0 113.023102 563.0 119.033501 653.0 127.8909 220.0 129.917206 216.0 179.055603 307.0 190.773804 222.0 261.922089 256.0 281.285889 332.0 382.334412 764.0 391.086487 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328837 PEPMASS=774.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 595.5202 Da; putative annotation: N/A; putative formula: C35H70N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098496_n:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328837 SCANS=7298 59.012299 813.0 62.808701 128.0 71.012199 477.0 81.302696 132.0 89.022903 999.0 100.565201 153.0 101.0233 709.0 113.022903 354.0 119.033501 451.0 176.186096 145.0 179.054901 219.0 247.870193 145.0 395.741791 150.0 400.015503 157.0 519.129272 184.0 689.279724 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328838 PEPMASS=181.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328838 SCANS=7299 55.286999 27.0 62.832699 27.0 64.406799 22.0 66.376801 29.0 77.326103 25.0 91.017403 137.0 93.032997 50.0 94.423103 27.0 96.958199 31.0 102.029198 320.0 109.027901 117.0 135.007202 563.0 137.022995 999.0 137.059204 146.0 153.018005 40.0 155.053406 28.0 175.650803 30.0 181.013107 528.0 181.050095 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328839 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylxanthine (delta mass: 359.9582 Da; putative annotation: N/A; putative formula: C16H8O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328839 SCANS=7300 65.998199 17.0 79.016701 54.0 92.0242 19.0 94.040398 193.0 106.027702 15.0 122.035103 999.0 123.037903 67.0 150.017395 618.0 151.020004 49.0 165.040802 596.0 166.042801 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328840 PEPMASS=1054.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 266.2573 Da; putative annotation: N/A; putative formula: C14H30N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:8020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328840 SCANS=7301 78.958099 237.0 96.968597 35.0 112.984596 19.0 152.994904 475.0 153.009094 20.0 180.491501 11.0 197.408295 12.0 281.247986 142.0 283.263611 999.0 283.29129 16.0 291.326996 13.0 305.042297 45.0 309.279297 208.0 315.701691 13.0 370.949005 11.0 409.942413 11.0 417.240997 18.0 419.25531 238.0 421.111511 12.0 437.265991 126.0 709.890808 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328841 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 131.9328 Da; putative annotation: N/A; putative formula: C3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328841 SCANS=7302 50.837502 55.0 51.954201 61.0 54.3736 68.0 59.013199 500.0 71.013298 342.0 80.300598 77.0 80.9431 76.0 85.028999 59.0 89.024101 576.0 90.641602 64.0 101.024399 85.0 124.984497 65.0 135.980606 79.0 147.081497 110.0 149.060593 313.0 151.003403 173.0 163.076096 89.0 165.598907 80.0 174.9561 240.0 189.091599 74.0 190.345505 69.0 200.477997 76.0 234.528107 93.0 271.024811 115.0 282.966003 89.0 297.149597 144.0 300.027893 413.0 301.035095 492.0 302.039307 83.0 306.098785 82.0 314.043488 74.0 315.160187 999.0 316.164001 329.0 338.376312 79.0 447.202209 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328842 PEPMASS=287.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 58.0257 Da; putative annotation: N/A; putative formula: C3H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:3690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328842 SCANS=7303 85.0672 97.0 92.052902 403.0 116.054398 226.0 126.974602 473.0 130.966797 120.0 170.955902 206.0 183.085495 568.0 185.107895 999.0 229.101807 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328843 PEPMASS=388.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 47.1911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328843 SCANS=7304 59.012501 468.0 60.015701 20.0 61.9869 47.0 65.878403 133.0 71.012398 72.0 77.487099 10.0 82.107399 11.0 89.022797 193.0 97.718597 14.0 101.023003 60.0 113.022697 52.0 119.033501 79.0 131.033493 12.0 141.015305 450.0 142.018906 284.0 143.033203 48.0 152.995102 12.0 161.044907 65.0 163.817307 11.0 164.034195 54.0 179.054596 254.0 223.018799 17.0 228.065704 15.0 229.197006 10.0 279.232086 40.0 280.237396 201.0 283.242493 42.0 283.262787 176.0 284.246613 39.0 284.267212 999.0 285.269897 16.0 306.252014 40.0 327.231995 60.0 328.236206 125.0 328.285004 91.0 341.108185 898.0 342.110992 125.0 352.286987 22.0 388.156189 495.0 388.254211 216.0 388.304993 60.0 388.363098 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328844 PEPMASS=315.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 135.9822 Da; putative annotation: N/A; putative formula: C5HN2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_1:scan:5989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328844 SCANS=7305 59.012699 186.0 70.999802 13.0 71.003304 18.0 71.012703 999.0 71.024002 21.0 72.992104 16.0 80.964302 13.0 85.028503 76.0 86.031403 16.0 87.007401 42.0 89.0233 741.0 89.032501 15.0 101.0233 179.0 112.936203 19.0 112.984299 26.0 113.023201 152.0 113.033997 37.0 114.055 21.0 119.033699 280.0 120.011497 16.0 128.033798 20.0 131.033798 40.0 139.050201 20.0 140.033798 27.0 143.0336 50.0 145.097397 13.0 154.061096 22.0 155.044601 14.0 157.060303 14.0 161.044403 58.0 171.022903 17.0 177.643204 14.0 179.055099 272.0 184.0233 28.0 185.092102 28.0 199.968094 49.0 211.036194 21.0 217.027695 25.0 217.403503 27.0 227.101807 21.0 235.038101 25.0 251.048004 18.0 251.076904 378.0 252.081406 22.0 253.118103 14.0 297.106506 20.0 314.132599 13.0 314.995911 43.0 315.037811 141.0 315.121094 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328845 PEPMASS=490.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.184 Da; putative annotation: N/A; putative formula: C12H25N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_100NEG:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328845 SCANS=7306 71.014099 47.0 75.009102 48.0 85.0299 316.0 87.009201 42.0 89.024902 22.0 95.014297 149.0 99.0093 140.0 103.004204 38.0 113.025002 689.0 115.004303 31.0 117.019997 64.0 122.037903 27.0 129.020096 42.0 135.045898 14.0 157.015106 17.0 175.025894 159.0 299.154785 12.0 300.162689 12.0 314.178406 527.0 330.173706 10.0 410.131104 27.0 472.2005 16.0 490.211609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328846 PEPMASS=498.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.1528 Da; putative annotation: N/A; putative formula: C12H27N3O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_83NEG:scan:5233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328846 SCANS=7307 71.014099 62.0 75.009102 40.0 85.0299 461.0 87.009102 33.0 89.024696 12.0 95.014297 208.0 99.0093 127.0 103.004303 52.0 113.025002 999.0 115.004204 25.0 117.019997 44.0 129.020203 41.0 157.014893 23.0 175.025803 266.0 207.083206 28.0 215.087906 198.0 217.103607 663.0 228.530807 11.0 235.114395 128.0 260.146301 46.0 278.156311 80.0 295.629395 11.0 498.180115 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328847 PEPMASS=649.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 456.1184 Da; putative annotation: N/A; putative formula: C16H24N8O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328847 SCANS=7308 57.0336 14.0 59.010601 12.0 59.0131 219.0 71.013199 202.0 72.992401 216.0 73.0289 88.0 74.023903 12.0 75.008003 73.0 79.956703 19.0 84.0084 12.0 85.029099 216.0 87.008301 107.0 89.023903 100.0 92.050201 12.0 92.083504 101.0 92.088097 13.0 95.013603 13.0 96.959602 21.0 99.008499 22.0 101.023804 78.0 103.003502 109.0 108.045197 17.0 111.008797 18.0 113.024399 293.0 115.003601 24.0 120.045601 49.0 124.016098 16.0 131.035202 72.0 132.045593 75.0 133.014496 24.0 139.040298 24.0 144.046494 14.0 146.024704 48.0 147.032593 46.0 148.040894 90.0 150.055405 23.0 157.014099 20.0 160.040695 132.0 163.141602 12.0 172.041397 12.0 174.055695 16.0 175.024704 19.0 193.035202 325.0 218.996597 43.0 288.09671 16.0 307.092102 13.0 324.072815 999.0 324.114288 60.0 325.075714 138.0 634.949585 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328848 PEPMASS=290.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-6H-benzo[c]chromen-6-one (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_200_400:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328848 SCANS=7309 54.688202 14.0 60.514599 11.0 62.075699 12.0 65.003098 29.0 66.670601 11.0 70.472801 11.0 99.926102 17.0 101.039398 20.0 112.886597 10.0 113.039299 18.0 117.034897 95.0 133.570602 12.0 138.047806 25.0 139.055405 192.0 140.058502 19.0 141.0345 64.0 145.092804 11.0 149.273193 13.0 167.050598 137.0 169.029694 23.0 176.627502 13.0 211.040207 999.0 212.043701 138.0 221.218201 12.0 221.242905 12.0 248.3694 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328849 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person14_plasma_youth_NEG:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328849 SCANS=7310 64.483803 11.0 72.993401 11.0 72.993797 12.0 109.905998 18.0 109.906898 29.0 109.9077 32.0 109.9086 24.0 109.9095 11.0 116.048698 37.0 116.049599 76.0 116.050598 101.0 116.051498 96.0 116.052498 63.0 116.053398 26.0 128.050797 10.0 130.064499 15.0 130.065598 23.0 130.066803 25.0 130.067902 19.0 142.061996 12.0 142.063293 67.0 142.064499 149.0 142.065796 209.0 142.067093 205.0 142.068405 140.0 142.069702 61.0 142.070908 12.0 158.055099 16.0 158.056595 153.0 158.058105 462.0 158.059601 823.0 158.061096 999.0 158.062607 855.0 158.064102 500.0 158.065598 171.0 158.067093 13.0 160.074997 12.0 160.076599 16.0 160.078094 16.0 160.079605 11.0 197.270294 11.0 197.2724 22.0 197.274506 29.0 197.276596 26.0 197.278702 16.0 204.063599 13.0 204.065796 16.0 204.067993 15.0 204.070206 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328850 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328850 SCANS=7311 57.033901 45.0 65.002701 136.0 70.9328 24.0 73.722397 27.0 76.177399 31.0 83.013496 128.0 93.437897 26.0 95.401299 32.0 97.029404 35.0 107.014 182.0 121.029198 39.0 125.024498 358.0 131.013702 31.0 132.022202 37.0 134.037506 63.0 149.996506 38.0 151.003906 768.0 160.0168 183.0 168.006607 41.0 169.014206 121.0 175.003998 52.0 175.039703 100.0 193.014801 40.0 279.232086 48.0 284.927185 30.0 319.580994 29.0 507.114899 999.0 507.268005 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328851 PEPMASS=267.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 132.0553 Da; putative annotation: N/A; putative formula: C5H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328851 SCANS=7312 73.037598 92.0 74.985001 104.0 76.245598 57.0 91.422401 55.0 96.961601 72.0 101.972 87.0 103.092499 77.0 107.575203 117.0 117.022903 87.0 135.029404 999.0 166.435593 65.0 176.062607 102.0 182.706497 65.0 189.828903 92.0 195.113007 75.0 221.544907 50.0 223.079895 117.0 231.126205 114.0 234.985397 107.0 266.09729 72.0 267.066406 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328852 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_092:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328852 SCANS=7313 57.034 149.0 59.012901 159.0 59.588299 137.0 71.013298 162.0 72.991798 218.0 85.027496 150.0 87.007301 999.0 96.959702 148.0 231.471893 142.0 254.5056 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328853 PEPMASS=1049.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 164.4001 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6083:QExHF_NM_MSC_D0_control_00606:scan:3308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328853 SCANS=7314 152.995697 59.0 158.658005 15.0 170.9095 13.0 181.965897 62.0 181.992096 15.0 187.239899 14.0 207.021698 15.0 217.201599 13.0 223.001205 59.0 232.273499 14.0 236.442902 15.0 237.770096 13.0 241.011902 155.0 255.232193 22.0 262.992798 21.0 265.740387 13.0 281.049408 13.0 281.248505 34.0 283.264099 144.0 303.169891 56.0 303.23291 214.0 304.236389 38.0 315.048401 43.0 316.438202 15.0 415.970795 15.0 419.256989 102.0 439.224792 21.0 556.12677 15.0 581.309387 164.0 601.279114 34.0 745.921509 16.0 795.637878 52.0 827.866821 15.0 829.487305 15.0 885.549316 999.0 886.552917 122.0 909.546021 15.0 1041.854126 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328854 PEPMASS=592.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ingliforib (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:7049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328854 SCANS=7315 50.303902 44.0 50.757702 38.0 56.614799 43.0 66.613403 56.0 68.399902 40.0 71.114502 49.0 112.571701 53.0 117.736504 42.0 135.014801 44.0 144.357803 44.0 146.509201 43.0 156.161697 40.0 188.270493 49.0 193.017807 677.0 195.813705 45.0 244.577606 48.0 295.066315 54.0 325.075287 947.0 347.060699 58.0 353.070801 69.0 456.132904 999.0 456.191315 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328855 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 82.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S040:scan:16318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328855 SCANS=7316 121.029198 57.0 122.035202 374.0 137.062805 642.0 138.064804 155.0 157.122406 65.0 173.052094 137.0 196.997894 147.0 213.161301 114.0 217.016693 999.0 217.043198 78.0 217.091599 115.0 217.144501 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328856 PEPMASS=640.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328856 SCANS=7317 57.034 138.0 61.987801 313.0 83.013397 49.0 95.050003 50.0 97.029404 51.0 109.029503 401.0 121.0299 44.0 123.045403 201.0 125.024498 999.0 133.029495 80.0 135.045593 56.0 137.024597 266.0 139.040497 43.0 149.024399 122.0 151.0401 205.0 153.019501 110.0 161.024704 360.0 161.060898 83.0 163.040405 42.0 164.012695 38.0 165.019501 43.0 175.039703 120.0 177.018799 88.0 179.035995 45.0 187.039795 129.0 188.048096 42.0 201.056 46.0 203.034698 34.0 203.071396 150.0 205.014496 50.0 205.050201 50.0 215.036102 36.0 217.050598 35.0 221.082306 47.0 227.0728 33.0 229.050797 52.0 245.045303 52.0 245.081802 77.0 255.030502 120.0 256.037506 60.0 281.045197 43.0 287.056305 104.0 289.072205 442.0 299.055389 74.0 407.078003 485.0 425.087708 499.0 451.104889 199.0 477.104095 49.0 478.107788 77.0 577.134888 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328857 PEPMASS=344.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 255.0913 Da; putative annotation: N/A; putative formula: C16H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-3-E150_IR002__096:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328857 SCANS=7318 57.997002 99.0 59.0121 999.0 61.016201 158.0 64.743202 115.0 69.759903 94.0 71.0121 803.0 72.015404 173.0 72.8666 87.0 73.016296 156.0 85.028 107.0 89.022697 496.0 90.151497 93.0 91.0271 137.0 91.556801 94.0 97.830597 112.0 101.022598 210.0 102.025902 117.0 113.022301 154.0 122.614098 112.0 151.939697 123.0 215.334106 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328858 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328858 SCANS=7319 55.017601 12.0 57.033199 43.0 59.009701 13.0 59.012501 263.0 71.012497 179.0 72.9916 80.0 73.001099 12.0 73.028099 29.0 75.007401 95.0 75.306099 13.0 83.012497 19.0 85.028 323.0 87.007202 82.0 89.023003 61.0 95.012398 75.0 97.028198 52.0 99.007401 129.0 101.023102 15.0 103.002403 64.0 109.028099 35.0 111.006897 21.0 113.023003 321.0 115.002197 48.0 117.017998 48.0 121.184402 15.0 122.035797 100.0 124.015198 18.0 129.017807 27.0 137.022705 22.0 144.045395 15.0 147.043304 14.0 149.059906 19.0 154.025604 17.0 161.059692 35.0 163.075394 542.0 175.024094 50.0 189.054794 79.0 193.0354 27.0 206.057602 20.0 207.049301 20.0 207.065598 999.0 256.576508 16.0 383.097595 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328859 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328859 SCANS=7320 65.003197 14.0 83.013802 31.0 95.013901 26.0 97.029503 14.0 123.008904 24.0 124.016602 37.0 138.032303 221.0 139.0401 19.0 147.922806 11.0 149.996002 12.0 151.003693 18.0 165.019394 54.0 166.027206 671.0 166.039795 12.0 181.050705 999.0 181.059601 18.0 181.065201 19.0 202.078796 148.0 202.095993 34.0 202.100601 21.0 269.081909 24.0 287.09259 32.0 287.223297 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328860 PEPMASS=239.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU095253 4-Hydroxy-3-methoxybenzaldehyde|Vanillin (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:3651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328860 SCANS=7321 53.896 26.0 57.033298 24.0 63.5159 25.0 68.997002 35.0 69.033203 31.0 76.499603 23.0 83.012703 43.0 91.0177 46.0 92.025398 112.0 93.033501 44.0 94.028297 54.0 95.012497 190.0 95.031998 33.0 95.602798 23.0 97.064499 24.0 97.626701 24.0 108.0205 192.0 111.045898 26.0 123.007401 46.0 136.015198 366.0 151.038895 493.0 153.055099 25.0 177.126999 52.0 195.0289 74.0 195.064194 44.0 195.102005 59.0 195.138306 32.0 221.007996 65.0 221.117203 67.0 225.734299 23.0 239.019394 999.0 239.091904 113.0 239.128906 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328861 PEPMASS=556.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 387.1252 Da; putative annotation: N/A; putative formula: C19H21N3O4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328861 SCANS=7322 54.993 22.0 57.115101 19.0 63.413502 21.0 69.190102 25.0 71.012398 69.0 78.719101 21.0 79.737503 29.0 83.026299 24.0 89.023003 107.0 101.023201 135.0 112.422203 24.0 113.023102 69.0 119.0336 54.0 121.028297 38.0 123.044197 251.0 124.047501 29.0 126.954498 23.0 139.002396 29.0 149.022903 74.0 151.039093 999.0 152.042297 182.0 179.056107 25.0 185.117493 42.0 223.060898 95.0 224.067505 29.0 323.075897 25.0 394.121887 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328862 PEPMASS=509.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 168.0702 Da; putative annotation: N/A; putative formula: C9H13OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328862 SCANS=7323 59.0126 581.0 71.009003 60.0 71.012604 871.0 72.991798 263.0 73.028198 224.0 78.957703 284.0 83.012398 142.0 85.028297 433.0 87.007401 139.0 88.038803 77.0 89.023201 869.0 91.798302 205.0 96.9589 98.0 96.9683 191.0 97.028099 64.0 99.007599 339.0 101.0168 65.0 101.023201 875.0 109.028297 125.0 113.0233 727.0 116.070503 61.0 119.033897 367.0 123.0439 63.0 134.035797 54.0 135.044098 999.0 137.023102 93.0 143.033905 228.0 149.096207 802.0 159.029404 55.0 160.0401 108.0 161.023193 197.0 161.044601 633.0 179.034393 319.0 179.055206 63.0 183.139496 59.0 186.137604 52.0 197.044601 359.0 239.072403 74.0 241.086807 101.0 253.050293 93.0 254.054794 129.0 267.06601 102.0 270.969208 97.0 291.951904 53.0 296.947205 106.0 310.963715 90.0 314.956299 85.0 323.097504 254.0 347.187195 66.0 408.406097 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328863 PEPMASS=517.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 338.1718 Da; putative annotation: N/A; putative formula: C22H28O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328863 SCANS=7324 59.012501 521.0 71.012398 709.0 72.991699 39.0 73.028099 239.0 83.012199 42.0 85.028099 214.0 89.023003 836.0 91.799004 61.0 95.012497 38.0 99.007301 999.0 101.023003 441.0 113.023102 517.0 118.964996 65.0 119.0336 155.0 131.033707 116.0 134.035995 131.0 135.043503 45.0 138.067703 38.0 139.075104 47.0 149.044296 114.0 149.058807 81.0 151.0755 113.0 152.083099 364.0 153.090897 467.0 160.015503 131.0 161.044403 245.0 175.039001 494.0 176.045197 67.0 179.0336 44.0 191.055099 176.0 191.070801 144.0 193.049606 410.0 205.122498 439.0 207.065903 53.0 219.065506 53.0 223.133102 75.0 225.007599 45.0 235.060593 288.0 237.078705 72.0 263.059814 169.0 265.071899 70.0 291.054504 75.0 295.081696 125.0 305.070007 324.0 306.073792 36.0 309.065613 54.0 365.090698 40.0 397.115509 69.0 471.116608 66.0 517.228882 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328864 PEPMASS=851.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 536.132 Da; putative annotation: N/A; putative formula: C28H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328864 SCANS=7325 59.012402 21.0 71.0121 31.0 72.991699 156.0 89.022903 28.0 91.802399 28.0 93.033302 21.0 101.022697 43.0 108.020103 220.0 109.028 229.0 123.007301 23.0 123.043602 37.0 133.028702 79.0 134.035599 62.0 135.007706 23.0 135.0439 342.0 136.046997 24.0 137.022903 44.0 149.024002 21.0 151.038803 59.0 152.010193 999.0 153.018204 372.0 160.015305 152.0 161.009399 31.0 161.023193 741.0 161.043503 21.0 162.026398 23.0 163.038498 44.0 165.018295 22.0 175.038895 411.0 177.018005 30.0 178.025696 32.0 179.033798 213.0 193.049606 93.0 197.044601 135.0 221.044205 28.0 243.066498 21.0 267.066895 23.0 269.044891 28.0 285.040405 54.0 285.076111 33.0 295.059387 29.0 300.027191 21.0 300.653503 21.0 315.072113 267.0 323.077087 61.0 491.119202 407.0 492.119812 38.0 589.112671 26.0 670.095276 27.0 737.010498 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328865 PEPMASS=295.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0834 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328865 SCANS=7326 59.012501 687.0 65.445602 147.0 69.633102 101.0 71.012398 999.0 85.028198 244.0 87.008003 103.0 87.935898 114.0 89.023003 566.0 99.0075 141.0 101.023201 622.0 111.007797 138.0 113.022598 224.0 127.965401 135.0 133.085907 238.0 136.931305 243.0 164.926407 275.0 173.970596 138.0 181.819199 147.0 230.186005 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328866 PEPMASS=427.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_104NEG:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328866 SCANS=7327 61.988602 999.0 83.025497 16.0 93.035103 125.0 99.986702 15.0 120.045998 10.0 129.013596 217.0 133.030502 22.0 146.062195 13.0 163.023102 13.0 172.041306 28.0 189.067993 17.0 206.029495 295.0 223.056198 430.0 303.083496 19.0 320.109894 66.0 364.099792 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328867 PEPMASS=421.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 242.1537 Da; putative annotation: N/A; putative formula: C14H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328867 SCANS=7328 53.333698 170.0 59.014198 906.0 71.014198 999.0 73.029503 245.0 79.456596 146.0 80.766602 142.0 83.014198 154.0 85.0299 156.0 89.024902 949.0 96.960602 170.0 101.025002 731.0 102.948898 294.0 108.420601 137.0 113.025002 594.0 131.035904 286.0 146.939697 516.0 161.046204 332.0 170.385895 166.0 174.879807 218.0 190.928802 230.0 191.575302 162.0 218.869202 234.0 236.881699 259.0 280.872986 220.0 289.166992 460.0 421.079712 378.0 421.194702 585.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328868 PEPMASS=1209.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 521.3467 Da; putative annotation: N/A; putative formula: C28H47N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328868 SCANS=7329 76.499397 15.0 78.959 22.0 140.0121 33.0 152.995804 17.0 196.038101 19.0 253.217407 999.0 254.222504 22.0 255.233002 328.0 297.154114 11.0 434.269501 12.0 452.277802 34.0 481.259705 26.0 688.492615 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328869 PEPMASS=837.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 640.2235 Da; putative annotation: N/A; putative formula: C41H24N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E6_Bell_pepper:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328869 SCANS=7330 59.013302 18.0 71.0131 22.0 89.024498 23.0 123.008499 50.0 125.024498 17.0 138.031799 219.0 153.055801 137.0 166.998795 22.0 182.021301 270.0 197.044495 999.0 233.066696 14.0 293.090607 41.0 359.098602 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328870 PEPMASS=356.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 210.0645 Da; putative annotation: N/A; putative formula: C10H14N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF17_NEG:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328870 SCANS=7331 72.044899 17.0 74.024399 200.0 84.044998 58.0 98.0242 65.0 98.778099 11.0 104.035004 54.0 108.044998 98.0 113.885002 11.0 116.030602 10.0 116.034798 141.0 134.6884 10.0 146.045303 999.0 158.884094 10.0 165.066193 51.0 171.5345 10.0 191.045395 11.0 209.0457 15.0 209.056107 207.0 304.705414 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328871 PEPMASS=313.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 134.0574 Da; putative annotation: L-ARABITOL; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328871 SCANS=7332 59.012001 999.0 67.526703 75.0 69.224503 70.0 71.0121 846.0 75.158302 85.0 80.900597 87.0 85.027397 98.0 89.022697 378.0 90.000397 99.0 101.022697 492.0 113.022301 193.0 118.707802 100.0 119.033501 106.0 151.059296 356.0 198.400299 86.0 247.548599 93.0 313.112213 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328872 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.1099 Da; putative annotation: SEBACIC ACID; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:7912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328872 SCANS=7333 53.613098 16.0 53.820599 16.0 53.949299 16.0 59.0131 336.0 69.033997 22.0 71.013298 191.0 83.013199 21.0 85.029099 37.0 89.024002 347.0 89.941704 19.0 91.914703 49.0 100.858597 22.0 101.0242 291.0 107.086502 91.0 109.029198 22.0 109.102097 33.0 113.024399 111.0 113.069397 24.0 119.034897 157.0 121.102097 33.0 129.786606 21.0 131.034897 26.0 133.401093 24.0 135.444794 27.0 139.112793 43.0 151.003403 135.0 158.9785 34.0 161.6539 22.0 169.014297 22.0 174.263199 20.0 175.039505 22.0 176.571198 23.0 178.998505 76.0 183.096207 14.0 183.102402 999.0 184.105896 98.0 198.230896 21.0 201.113007 240.0 202.116501 29.0 218.022705 26.0 218.091293 20.0 241.785095 24.0 271.023987 131.0 273.938293 23.0 299.019501 78.0 300.026215 107.0 320.170288 23.0 321.025085 31.0 331.045593 61.0 363.165588 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328873 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 98.0727 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328873 SCANS=7334 54.5858 55.0 59.012699 173.0 64.261703 63.0 70.362503 68.0 71.012802 218.0 73.762299 70.0 76.4478 73.0 79.3993 60.0 85.446098 60.0 87.007698 125.0 89.0233 329.0 93.430397 55.0 101.023399 191.0 103.240601 77.0 106.871902 56.0 113.0233 176.0 115.075302 999.0 115.103699 68.0 119.033897 147.0 119.445297 63.0 120.314697 60.0 129.090897 146.0 133.409607 60.0 143.033905 80.0 157.086395 66.0 161.044601 145.0 172.097397 81.0 179.055496 157.0 182.853195 80.0 216.476196 91.0 275.175995 72.0 279.168213 62.0 303.509888 101.0 323.097687 129.0 341.109009 319.0 439.178894 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328874 PEPMASS=529.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 309.0884 Da; putative annotation: Acetaminophen-glucuronide; LC-tDDA; CE20; putative formula: C14H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:4477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328874 SCANS=7335 55.321098 46.0 57.034401 66.0 59.0135 999.0 71.013802 75.0 83.013603 65.0 85.029099 173.0 89.024101 279.0 96.028999 43.0 100.0401 845.0 101.024002 413.0 112.808701 43.0 113.024101 253.0 119.034698 262.0 126.756203 41.0 150.056 851.0 174.955902 95.0 308.077911 265.0 349.985596 51.0 356.057587 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328875 PEPMASS=427.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 248.1417 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328875 SCANS=7336 59.0159 761.0 71.016296 213.0 85.035599 266.0 89.023903 407.0 101.0252 72.0 113.026604 345.0 119.028702 197.0 133.066406 208.0 149.092697 440.0 185.136902 343.0 201.122192 102.0 203.138702 999.0 203.151505 435.0 229.121704 762.0 247.131699 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328876 PEPMASS=446.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 253.1103 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328876 SCANS=7337 50.432301 43.0 53.675098 47.0 54.272701 37.0 58.619999 54.0 59.0135 98.0 59.1912 53.0 71.013802 103.0 72.992798 238.0 74.191803 60.0 75.371101 57.0 85.029602 87.0 89.024498 113.0 101.024498 100.0 103.003799 250.0 113.024597 403.0 114.028503 62.0 117.9114 51.0 122.138901 56.0 131.034805 209.0 157.014496 60.0 175.024002 108.0 193.035202 999.0 193.051498 77.0 270.179901 75.0 351.669006 59.0 437.76239 62.0 446.228088 73.0 446.291901 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328877 PEPMASS=378.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 185.0089 Da; putative annotation: N/A; putative formula: C3H8NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328877 SCANS=7338 59.013599 69.0 71.013802 61.0 72.992996 131.0 73.029297 15.0 85.029297 30.0 89.0243 116.0 96.969498 15.0 101.024399 62.0 103.0037 92.0 113.024399 169.0 128.035507 15.0 129.019302 27.0 129.160706 10.0 131.034897 88.0 133.014008 38.0 146.0457 154.0 149.045303 16.0 152.995697 11.0 157.015106 11.0 175.024796 33.0 193.035294 999.0 202.258408 11.0 244.014099 39.0 248.065094 12.0 257.881287 12.0 257.993713 48.0 378.112701 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328878 PEPMASS=461.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.1838 Da; putative annotation: N/A; putative formula: C17H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328878 SCANS=7339 59.012501 354.0 64.924797 69.0 67.816498 387.0 71.012604 341.0 84.391998 69.0 87.008202 70.0 89.022903 636.0 97.005501 127.0 101.023003 352.0 113.023201 282.0 119.033798 383.0 131.034103 75.0 143.033997 94.0 149.044907 92.0 161.044403 297.0 179.055099 954.0 346.531494 62.0 410.843994 70.0 415.234314 999.0 461.239685 945.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328879 PEPMASS=483.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328879 SCANS=7340 67.727501 30.0 119.049004 12.0 137.0233 45.0 145.028397 20.0 155.0336 39.0 163.038895 231.0 173.044495 999.0 191.057098 12.0 319.082794 46.0 337.092987 860.0 483.13031 133.0 483.235413 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328880 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 178.0483 Da; putative annotation: N/A; putative formula: C7H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_4RF11344_NEG:scan:95 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328880 SCANS=7341 59.012402 123.0 60.244202 40.0 68.370102 150.0 71.012497 118.0 79.468002 39.0 85.027901 63.0 86.398903 37.0 89.023102 280.0 101.023102 79.0 113.023399 299.0 131.033905 521.0 135.028107 50.0 149.044693 365.0 159.552795 41.0 161.044296 121.0 163.3284 38.0 186.642502 35.0 191.055496 999.0 194.081207 46.0 233.066193 121.0 281.088196 81.0 281.124115 62.0 284.955811 42.0 327.092102 89.0 327.127808 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328881 PEPMASS=202.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylquinolin-4-ol (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:3373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328881 SCANS=7342 65.0019 177.0 65.997101 62.0 71.378998 18.0 88.814003 20.0 90.407097 18.0 115.0411 22.0 122.023399 77.0 142.028305 28.0 156.406403 22.0 158.059906 999.0 158.073105 34.0 159.054794 36.0 160.0392 20.0 170.023605 49.0 202.0504 298.0 202.115799 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328882 PEPMASS=577.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 398.145 Da; putative annotation: N/A; putative formula: C17H18N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328882 SCANS=7343 59.012901 511.0 66.221298 165.0 67.686401 171.0 71.012802 594.0 89.023499 835.0 101.0233 667.0 113.023399 322.0 119.002296 180.0 119.034203 259.0 128.034897 999.0 143.034698 211.0 146.045502 200.0 161.044601 327.0 179.056198 276.0 221.064896 184.0 222.666595 247.0 249.894104 191.0 263.076385 195.0 321.509308 175.0 351.129089 269.0 363.373413 173.0 369.140503 669.0 422.879303 177.0 531.193787 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328883 PEPMASS=577.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 250.1045 Da; putative annotation: N/A; putative formula: C14H20P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328883 SCANS=7344 52.767399 75.0 56.023201 71.0 59.013199 250.0 60.926899 79.0 62.367401 75.0 64.044403 79.0 71.013298 109.0 74.884499 80.0 75.231102 87.0 82.796997 81.0 83.049797 284.0 89.024002 149.0 91.914703 137.0 101.060799 105.0 106.799896 92.0 109.029503 125.0 112.985603 342.0 113.024399 125.0 121.029602 349.0 125.024597 97.0 147.045502 131.0 149.921402 90.0 156.1586 101.0 169.014008 627.0 179.071396 166.0 195.798706 93.0 205.086594 902.0 206.090698 193.0 300.99881 99.0 327.123688 999.0 328.127502 407.0 369.228302 211.0 480.070709 91.0 503.970398 103.0 534.345215 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328884 PEPMASS=304.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biopterin; LC-tDDA; CE10 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_E5_n:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328884 SCANS=7345 122.034798 14.0 146.960098 31.0 147.030106 36.0 150.0298 14.0 162.041107 16.0 174.955307 60.0 190.036102 20.0 192.052002 999.0 236.078796 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328885 PEPMASS=232.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328885 SCANS=7346 56.0145 32.0 58.029598 105.0 70.030098 116.0 74.024803 999.0 84.010597 68.0 85.039803 513.0 95.025703 83.0 98.025597 390.0 99.056099 42.0 109.039497 33.0 110.0242 101.0 111.018898 79.0 113.0355 912.0 118.0569 116.0 126.066597 72.0 127.053101 396.0 131.044098 122.0 154.015106 317.0 170.061401 139.0 171.041306 697.0 188.066498 336.0 232.102203 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328886 PEPMASS=449.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 300.2089 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:6011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328886 SCANS=7347 57.033199 76.0 59.0126 729.0 59.8951 67.0 69.674004 354.0 71.012604 536.0 72.991798 109.0 74.864098 66.0 75.007599 314.0 76.592499 60.0 78.957497 209.0 85.028099 150.0 89.022903 241.0 96.780296 137.0 99.0075 154.0 129.017395 117.0 152.995804 72.0 209.509293 70.0 215.863098 66.0 218.6763 64.0 255.210907 95.0 299.201996 999.0 305.211914 176.0 330.357086 77.0 425.246399 67.0 449.208496 285.0 449.254791 742.0 449.326904 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328887 PEPMASS=253.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 164.0605 Da; putative annotation: N/A; putative formula: C6H13O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328887 SCANS=7348 55.018902 50.0 57.034599 28.0 58.0061 70.0 59.0051 12.0 59.013901 999.0 59.021 13.0 71.014 706.0 71.023201 13.0 72.993202 107.0 73.029701 49.0 83.013901 45.0 85.029602 152.0 87.008904 50.0 89.024597 700.0 91.040298 84.0 95.014 46.0 99.008904 19.0 101.024498 517.0 113.024498 250.0 114.056198 309.0 116.0718 336.0 119.035103 338.0 124.040604 47.0 125.024399 11.0 131.035095 37.0 143.035095 74.0 149.045502 29.0 161.045303 69.0 179.050598 116.0 212.834106 14.0 253.060806 355.0 253.086594 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328888 PEPMASS=665.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.071 Da; putative annotation: N/A; putative formula: C26H18N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328888 SCANS=7349 52.3186 27.0 55.018902 53.0 57.034599 74.0 58.0061 49.0 59.013901 648.0 69.034798 29.0 70.258598 29.0 71.014 999.0 72.993103 104.0 85.029602 295.0 87.008904 55.0 89.024498 556.0 95.014099 94.0 95.838997 29.0 101.024399 390.0 113.024399 657.0 119.035004 125.0 143.035095 134.0 149.044296 37.0 161.045395 348.0 179.050797 664.0 221.046906 43.0 233.041199 37.0 323.053497 245.0 341.062592 119.0 395.063293 55.0 485.082397 240.0 499.658112 36.0 665.128418 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328889 PEPMASS=315.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 148.0919 Da; putative annotation: N/A; putative formula: C10H12O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328889 SCANS=7350 91.017197 23.0 96.958504 806.0 108.019897 40.0 123.043602 226.0 125.034103 25.0 152.010101 36.0 167.033707 999.0 315.127289 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328890 PEPMASS=509.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 312.0845 Da; putative annotation: N/A; putative formula: C14H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328890 SCANS=7351 59.013199 35.0 71.013 123.0 73.029198 32.0 81.034401 30.0 83.013298 55.0 85.029602 33.0 87.008301 37.0 95.013496 42.0 101.024002 76.0 108.021004 50.0 109.029297 140.0 111.008797 47.0 113.0243 63.0 121.0289 96.0 122.037598 57.0 123.0093 141.0 123.045403 102.0 125.0243 44.0 127.0047 43.0 136.988602 40.0 137.024506 339.0 138.0327 158.0 139.003494 58.0 139.0401 36.0 151.004105 57.0 152.011795 116.0 152.047195 807.0 153.019302 219.0 153.055206 219.0 154.028595 31.0 155.0354 49.0 166.028702 34.0 166.998001 138.0 167.034897 306.0 167.071701 881.0 174.956894 41.0 181.013702 197.0 182.022705 594.0 183.030502 183.0 196.036896 75.0 197.046097 999.0 211.062897 43.0 225.041901 33.0 297.059387 205.0 311.076111 175.0 326.064697 93.0 327.075104 37.0 341.085114 748.0 494.143005 31.0 509.167999 523.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328891 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 522.1378 Da; putative annotation: N/A; putative formula: C27H27N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC99:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328891 SCANS=7352 71.012199 452.0 73.027702 31.0 73.268799 19.0 73.853897 19.0 85.028 84.0 87.007401 48.0 89.022797 404.0 91.907097 159.0 94.073502 18.0 97.028099 34.0 101.023102 418.0 109.929298 28.0 113.023102 292.0 113.926598 33.0 119.033501 187.0 120.590401 22.0 125.023102 103.0 131.033096 37.0 143.033905 215.0 153.792404 21.0 156.071396 22.0 159.030106 23.0 161.044495 118.0 175.755402 25.0 179.055405 178.0 217.893402 22.0 221.046097 42.0 221.066498 855.0 229.441696 22.0 249.061707 999.0 263.077789 30.0 300.485199 21.0 323.098602 898.0 324.10321 28.0 341.109192 421.0 370.012909 32.0 383.119812 224.0 411.115387 47.0 485.151093 283.0 486.15741 28.0 503.160706 48.0 545.173096 120.0 665.218018 134.0 989.320679 761.0 990.323486 131.0 1025.296875 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328892 PEPMASS=562.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 229.0954 Da; putative annotation: N/A; putative formula: C10H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:3580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328892 SCANS=7353 71.991402 57.0 72.0457 54.0 74.007301 847.0 81.562897 11.0 81.652603 13.0 82.030403 144.0 82.066704 17.0 82.992897 12.0 85.309799 14.0 87.300697 14.0 98.025703 63.0 99.009697 183.0 104.526398 14.0 112.114799 21.0 113.098602 28.0 130.088196 14.0 138.092606 18.0 140.1082 933.0 166.085999 321.0 171.058197 62.0 184.096207 587.0 192.047302 976.0 205.948807 12.0 228.007599 16.0 228.087097 999.0 289.102203 55.0 333.093994 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328893 PEPMASS=877.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 716.2129 Da; putative annotation: N/A; putative formula: C50H29N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328893 SCANS=7354 69.033096 17.0 71.012398 537.0 72.991402 34.0 73.028 105.0 81.033096 19.0 83.012497 62.0 85.028099 186.0 87.007202 118.0 87.137802 14.0 89.023003 999.0 95.012299 36.0 97.027901 50.0 99.007401 65.0 101.016098 24.0 101.023003 796.0 101.029999 19.0 113.023003 610.0 119.024902 18.0 119.0336 480.0 119.042503 14.0 125.023102 195.0 127.038696 14.0 131.033798 87.0 139.0392 21.0 141.018005 19.0 143.033707 149.0 149.044006 38.0 161.044403 225.0 179.054993 453.0 185.045898 24.0 193.070908 71.0 203.054993 24.0 221.065903 512.0 222.068802 13.0 245.066605 23.0 249.061096 14.0 263.076111 50.0 300.710907 14.0 305.088989 16.0 337.114502 18.0 355.124512 95.0 383.119385 161.0 384.120087 14.0 407.118591 18.0 499.168701 23.0 517.177979 76.0 661.216614 15.0 679.232422 24.0 736.579529 24.0 841.279175 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328894 PEPMASS=601.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanine (delta mass: 451.1117 Da; putative annotation: N/A; putative formula: C20H21NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_7_T10_NEG:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328894 SCANS=7355 66.008499 33.0 66.009003 47.0 66.009499 49.0 66.010002 36.0 83.791397 27.0 107.035004 37.0 107.036102 47.0 107.037102 42.0 108.018402 70.0 108.019501 114.0 108.020599 126.0 108.021599 86.0 108.022697 44.0 126.027199 45.0 126.028603 105.0 126.0299 170.0 126.031303 184.0 126.0326 127.0 126.033897 68.0 133.010696 48.0 133.012207 195.0 133.013596 381.0 133.015106 556.0 133.016495 496.0 133.018005 302.0 133.019501 124.0 133.020905 33.0 150.036102 83.0 150.037903 324.0 150.039597 655.0 150.041397 999.0 150.043106 962.0 150.0448 610.0 150.0466 286.0 150.048294 80.0 182.231293 31.0 182.233597 30.0 192.827805 30.0 235.486298 27.0 282.0672 27.0 282.071686 145.0 282.076202 376.0 282.080688 625.0 282.085205 725.0 282.089691 515.0 282.094208 282.0 282.098694 90.0 318.061188 33.0 318.066589 33.0 393.276794 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328895 PEPMASS=796.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 617.6138 Da; putative annotation: N/A; putative formula: C40H80N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:30819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328895 SCANS=7356 58.0191 47.0 59.014 999.0 59.0158 82.0 71.014 430.0 78.956299 38.0 78.959396 134.0 83.427597 37.0 85.0298 89.0 89.024696 507.0 96.970001 50.0 101.024696 411.0 113.024803 148.0 119.035301 228.0 141.017395 210.0 152.996597 69.0 161.838394 39.0 171.101593 36.0 179.056503 57.0 203.505798 39.0 214.860107 36.0 227.421402 43.0 281.249786 171.0 282.253113 143.0 295.264709 204.0 311.297089 63.0 322.3125 62.0 336.328613 190.0 586.592896 73.0 634.615784 590.0 714.518188 120.0 796.581177 59.0 796.671082 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328896 PEPMASS=620.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 445.1374 Da; putative annotation: N/A; putative formula: C22H23NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_H:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328896 SCANS=7357 57.033901 23.0 59.013199 110.0 71.013298 63.0 72.9925 14.0 75.008301 74.0 85.029099 308.0 87.008499 26.0 89.024002 14.0 95.013603 139.0 99.008598 94.0 103.003601 71.0 113.024498 999.0 114.027702 37.0 115.003601 28.0 117.019203 45.0 121.029503 61.0 122.032898 13.0 129.019501 37.0 157.014496 12.0 160.040405 936.0 161.044006 40.0 162.0233 13.0 162.055893 31.0 175.024902 344.0 176.016693 41.0 242.013199 70.0 256.065704 22.0 283.082092 47.0 336.072998 340.0 337.077209 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328897 PEPMASS=220.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 18.013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328897 SCANS=7358 119.015701 52.0 174.058304 88.0 192.069199 45.0 202.053696 999.0 203.055603 55.0 219.175095 180.0 220.064102 23.0 220.178497 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328898 PEPMASS=476.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.1683 Da; putative annotation: N/A; putative formula: C11H23N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:5544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328898 SCANS=7359 71.014099 56.0 75.009102 36.0 85.0299 459.0 87.009201 28.0 89.024803 19.0 95.014397 214.0 99.0093 159.0 103.004204 59.0 111.0093 10.0 113.025002 999.0 115.004402 24.0 117.019897 49.0 129.020096 41.0 157.015198 24.0 175.025894 249.0 181.103394 16.0 196.090607 40.0 197.098495 13.0 211.114197 193.0 241.148804 29.0 254.156998 29.0 256.172607 69.0 300.162598 348.0 440.133209 11.0 476.196106 478.0 476.296112 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328899 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328899 SCANS=7360 52.737202 54.0 53.3255 43.0 59.0098 81.0 59.012299 999.0 64.141197 49.0 71.012199 796.0 77.476501 58.0 85.027802 174.0 87.007103 62.0 89.022903 900.0 101.022797 167.0 113.0233 139.0 125.022697 119.0 131.033096 66.0 138.030899 82.0 139.036606 62.0 148.266998 61.0 149.044601 104.0 153.054504 236.0 154.025497 83.0 165.054504 179.0 193.049805 378.0 195.065796 114.0 203.069397 72.0 208.059296 109.0 211.060699 139.0 217.0504 76.0 234.995697 56.0 293.087585 180.0 338.07959 68.0 341.102295 109.0 342.093597 65.0 369.096405 75.0 371.113403 170.0 373.13031 151.0 389.125702 77.0 401.123596 238.0 404.145905 131.0 419.171387 360.0 542.342224 80.0 551.210327 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328900 PEPMASS=483.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 290.0617 Da; putative annotation: N/A; putative formula: C8H14N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328900 SCANS=7361 52.9869 47.0 59.013901 289.0 67.790298 44.0 71.014 111.0 72.993301 293.0 73.029701 65.0 85.029701 170.0 89.025002 132.0 101.024597 84.0 103.004204 160.0 113.024803 381.0 131.035095 143.0 133.014694 55.0 154.996704 66.0 190.412598 48.0 193.0354 999.0 193.063095 80.0 267.074097 260.0 289.054993 118.0 483.096008 541.0 483.196411 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328901 PEPMASS=523.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 348.2292 Da; putative annotation: N/A; putative formula: C15H33N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_28:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328901 SCANS=7362 57.033401 20.0 58.1385 12.0 59.012699 86.0 68.994499 31.0 71.012802 100.0 72.991699 21.0 73.028198 12.0 75.007599 113.0 78.957603 19.0 85.0224 10.0 85.028297 324.0 86.803101 11.0 87.007599 49.0 89.023102 40.0 95.012703 119.0 99.007599 149.0 103.002502 91.0 112.984497 126.0 113.0233 999.0 113.031303 14.0 113.036102 12.0 113.045998 11.0 114.026299 27.0 115.002296 45.0 117.018097 78.0 124.005699 12.0 129.017899 59.0 139.002701 11.0 151.675903 11.0 152.994095 12.0 157.013 34.0 171.005203 24.0 175.023804 341.0 176.026703 12.0 285.221405 30.0 294.998596 10.0 303.231995 36.0 329.211395 229.0 330.215607 26.0 338.176086 10.0 347.222107 896.0 347.257904 16.0 348.224792 103.0 378.976898 15.0 409.123596 17.0 461.253204 14.0 505.244385 14.0 523.253296 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328902 PEPMASS=525.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.2835 Da; putative annotation: N/A; putative formula: C23H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_25:scan:3199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328902 SCANS=7363 57.033501 22.0 58.3661 17.0 59.012798 99.0 71.012802 94.0 72.992104 30.0 73.028198 15.0 75.007698 207.0 78.958 86.0 83.012497 12.0 85.028503 375.0 86.031898 12.0 87.007698 58.0 89.023399 50.0 95.012802 121.0 99.007698 178.0 103.002602 79.0 111.007797 18.0 112.984703 42.0 113.023399 999.0 113.0429 21.0 114.027 35.0 115.002602 42.0 117.018204 89.0 122.974701 13.0 124.006599 14.0 129.018295 74.0 152.994995 16.0 157.013504 29.0 168.042297 70.0 175.024002 279.0 176.027695 17.0 224.068405 64.0 239.2005 19.0 241.216797 706.0 242.0793 13.0 279.614288 13.0 327.233398 20.0 328.237 16.0 348.223297 12.0 349.274506 568.0 350.278107 57.0 377.245605 28.0 464.314606 117.0 465.319489 43.0 466.297485 198.0 466.332214 229.0 507.296112 16.0 524.268616 109.0 524.334717 42.0 525.309204 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328903 PEPMASS=532.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 191.0606 Da; putative annotation: N/A; putative formula: C9H10N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_3:scan:4361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328903 SCANS=7364 59.012699 166.0 68.994499 18.0 71.012802 94.0 73.028397 93.0 83.012703 44.0 85.028297 20.0 87.007599 150.0 89.0233 120.0 100.039398 32.0 101.0158 10.0 101.0233 218.0 102.054604 14.0 112.984596 54.0 113.0233 140.0 119.033699 49.0 125.023598 15.0 131.034103 29.0 141.018097 16.0 143.034302 60.0 146.0448 107.0 147.048004 32.0 148.013901 10.0 148.042603 999.0 148.078995 13.0 149.0448 95.0 161.044601 132.0 179.054993 83.0 186.124298 19.0 203.055695 12.0 221.064896 34.0 323.097809 137.0 341.108185 377.0 342.111206 20.0 371.229187 11.0 383.118896 488.0 384.123108 38.0 531.259277 40.0 532.262329 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328904 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 105.0794 Da; putative annotation: N/A; putative formula: H7N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_138NEG:scan:3376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328904 SCANS=7365 142.067307 999.0 173.473404 20.0 186.057602 370.0 245.1315 11.0 291.111603 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328905 PEPMASS=478.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100949 4-Methylthiobutyl glucosinolate|4MTB|Glucoerucin|4-(Methylthio)butylglucosinolate (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:2574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328905 SCANS=7366 50.6646 21.0 56.449699 22.0 62.556499 21.0 63.961498 90.0 66.8256 19.0 69.966698 22.0 74.013298 26.0 74.990097 343.0 76.298103 22.0 79.956398 165.0 80.429398 24.0 80.821899 22.0 85.028603 26.0 88.326698 23.0 94.980904 22.0 95.951302 559.0 95.953499 37.0 96.959198 999.0 97.627998 22.0 98.664398 24.0 111.005699 21.0 118.648499 23.0 121.630699 21.0 122.352798 21.0 125.487602 21.0 126.292603 23.0 126.447502 20.0 137.107193 21.0 146.547302 26.0 154.905197 103.0 279.9758 61.0 327.781097 24.0 420.046112 326.0 459.410797 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328906 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 40.3963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S096:scan:11600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328906 SCANS=7367 112.041 87.0 113.022697 88.0 145.0634 33.0 162.026001 105.0 193.028305 171.0 193.040695 38.0 263.105988 999.0 264.106415 133.0 299.067688 48.0 299.082489 142.0 300.055603 143.0 300.082001 71.0 300.097198 48.0 301.056091 239.0 301.081207 143.0 303.014404 143.0 303.131104 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328907 PEPMASS=523.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 97.9649 Da; putative annotation: N/A; putative formula: C4H2O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:8510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328907 SCANS=7368 134.049194 111.0 158.925903 99.0 272.950287 58.0 328.048309 205.0 408.006012 167.0 426.023804 999.0 477.963409 76.0 524.065186 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328908 PEPMASS=549.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 306.0057 Da; putative annotation: N/A; putative formula: C10H12O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328908 SCANS=7369 78.954597 999.0 96.9646 391.0 111.014297 87.0 138.973694 31.0 150.973206 29.0 158.918304 116.0 210.992798 75.0 225.007904 53.0 272.947815 46.0 280.012695 46.0 323.016602 616.0 324.019104 26.0 384.9711 31.0 549.032471 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328909 PEPMASS=224.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,3-dimethyl-1H-indole (delta mass: 46.0139 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328909 SCANS=7370 61.988201 11.0 103.920303 26.0 116.928703 19.0 133.948105 12.0 134.061295 323.0 149.942993 16.0 177.926193 22.0 178.051193 999.0 178.171295 11.0 178.181305 11.0 196.866501 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328910 PEPMASS=648.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 342.2767 Da; putative annotation: N/A; putative formula: C20H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328910 SCANS=7371 51.8578 63.0 62.549999 53.0 74.023697 200.0 75.529297 58.0 99.055397 115.0 124.493896 59.0 128.034607 668.0 135.055893 63.0 143.045105 999.0 145.061905 92.0 145.737198 67.0 146.044907 97.0 160.007004 178.0 166.097 59.0 177.032806 112.0 179.0466 223.0 210.088303 220.0 254.077698 241.0 272.088898 439.0 288.065704 144.0 306.076294 708.0 376.94281 71.0 526.553589 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328911 PEPMASS=669.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one (delta mass: 46.0007 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3217:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328911 SCANS=7372 106.047203 17.0 158.159103 59.0 179.057098 20.0 255.0354 54.0 256.038208 25.0 269.044006 32.0 270.058411 41.0 283.024292 281.0 284.022888 32.0 288.022308 24.0 298.050293 999.0 299.054504 235.0 443.101715 78.0 621.953613 20.0 622.445801 19.0 623.160522 813.0 627.382874 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328912 PEPMASS=250.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328912 SCANS=7373 59.012501 397.0 67.645897 24.0 71.012398 148.0 72.991699 406.0 73.028297 127.0 73.031799 28.0 75.007103 64.0 78.957802 33.0 85.028099 238.0 86.663002 28.0 89.023102 176.0 92.926697 999.0 95.012497 58.0 96.007797 95.0 99.007401 32.0 101.022903 133.0 101.034302 35.0 103.002403 237.0 108.900497 47.0 113.023201 413.0 113.0345 155.0 116.971497 37.0 129.953705 25.0 131.033798 94.0 133.013199 52.0 135.029007 105.0 166.043396 76.0 176.898102 56.0 190.061096 31.0 192.988297 31.0 193.0345 407.0 197.379303 25.0 250.994904 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328913 PEPMASS=342.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 167.0582 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_L:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328913 SCANS=7374 57.033699 33.0 59.0131 219.0 71.013199 150.0 72.9925 25.0 73.028801 26.0 75.008102 112.0 85.0289 444.0 87.008202 67.0 89.024002 43.0 95.013298 172.0 96.959702 430.0 99.008301 165.0 103.003403 72.0 103.9198 13.0 111.009102 11.0 113.0243 837.0 114.027397 12.0 115.003304 53.0 117.019203 72.0 124.040199 873.0 125.0438 32.0 129.019196 50.0 131.035004 15.0 152.895096 10.0 152.917206 23.0 157.014297 26.0 164.058105 11.0 166.050797 999.0 166.910995 28.0 167.054199 50.0 175.024796 169.0 181.051895 13.0 227.999207 17.0 228.019394 31.0 238.895905 14.0 243.993103 11.0 278.071289 14.0 342.082611 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328914 PEPMASS=444.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 246.1467 Da; putative annotation: N/A; putative formula: C12H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:17_0_M_Control_MYM_B5_Neg:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328914 SCANS=7375 71.012299 26.0 74.023102 18.0 80.049103 17.0 81.033096 107.0 82.028297 390.0 82.952599 297.0 83.048698 744.0 84.043999 35.0 84.9496 945.0 85.028 60.0 85.064301 17.0 88.038696 36.0 92.049103 47.0 94.028397 99.0 96.0439 19.0 98.023102 22.0 99.080101 34.0 107.036102 43.0 108.043999 899.0 109.028397 20.0 110.023399 49.0 110.059402 50.0 112.038902 241.0 113.095901 28.0 114.054901 26.0 124.038902 86.0 126.054901 50.0 127.111504 19.0 130.085999 40.0 136.039001 999.0 137.042206 25.0 139.111496 41.0 141.091003 26.0 155.081696 21.0 164.070496 21.0 165.127502 29.0 167.106293 45.0 171.101303 18.0 183.137802 177.0 185.0811 20.0 198.039795 171.0 201.149704 19.0 210.112396 55.0 227.103607 23.0 227.128098 37.0 228.123703 61.0 245.139099 447.0 258.135193 20.0 328.187988 23.0 358.196899 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328915 PEPMASS=646.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 326.2107 Da; putative annotation: N/A; putative formula: C19H26N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328915 SCANS=7376 88.180702 10.0 107.732903 12.0 107.740196 10.0 111.080399 13.0 113.205498 11.0 115.466499 11.0 123.650597 10.0 125.095901 23.0 126.091202 19.0 130.0858 67.0 137.0961 19.0 137.182205 11.0 154.6922 11.0 163.111694 807.0 164.115402 16.0 191.106796 30.0 225.113205 14.0 263.202393 14.0 276.19751 80.0 307.191498 32.0 320.186615 999.0 321.193695 12.0 325.203003 179.0 358.793396 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328916 PEPMASS=285.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 110.0366 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328916 SCANS=7377 57.033699 44.0 58.028801 17.0 59.013 306.0 70.0289 26.0 71.0131 137.0 72.992401 29.0 73.028702 25.0 75.008102 183.0 79.956497 15.0 85.0289 597.0 87.008202 95.0 87.044601 18.0 89.023804 70.0 95.013496 196.0 96.959702 273.0 99.008499 242.0 101.024101 17.0 103.003502 80.0 109.029297 673.0 109.0401 83.0 110.032501 29.0 111.008598 22.0 113.0243 999.0 113.071999 27.0 114.027702 43.0 115.003601 56.0 117.019096 100.0 125.0466 30.0 128.035095 22.0 129.019104 76.0 131.034805 98.0 145.098099 22.0 153.016998 40.0 153.030594 80.0 157.013397 21.0 175.024597 114.0 186.856903 17.0 187.1091 24.0 199.108795 91.0 200.140503 42.0 206.046906 17.0 224.105103 33.0 227.998001 16.0 241.1194 54.0 242.115005 31.0 244.130402 120.0 250.0401 17.0 284.093689 14.0 284.125397 66.0 285.062012 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328917 PEPMASS=721.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 596.2061 Da; putative annotation: N/A; putative formula: C29H36N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:13427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328917 SCANS=7378 57.034599 260.0 57.0373 45.0 61.9883 74.0 65.003197 52.0 70.216003 119.0 81.034599 112.0 83.013603 175.0 87.359398 28.0 107.013702 77.0 123.045303 256.0 124.016502 42.0 125.015198 39.0 125.0243 974.0 126.027802 51.0 151.003494 239.0 151.636002 36.0 165.019196 125.0 167.034698 299.0 168.038101 52.0 183.9319 33.0 193.089203 48.0 199.075699 36.0 205.643799 39.0 229.464798 31.0 249.836105 32.0 351.086304 255.0 360.791595 41.0 365.099792 36.0 397.136292 39.0 553.184082 42.0 595.194702 215.0 596.201416 93.0 637.205994 40.0 677.239685 88.0 678.240784 50.0 719.203125 51.0 721.229919 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328918 PEPMASS=547.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 372.0362 Da; putative annotation: N/A; putative formula: C32H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_113NEG:scan:5299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328918 SCANS=7379 61.988499 83.0 71.014 31.0 72.210197 27.0 73.957802 28.0 80.738098 28.0 85.030098 392.0 95.014603 186.0 99.0093 88.0 101.4515 28.0 103.004402 51.0 104.558502 30.0 108.210403 30.0 110.626701 27.0 113.0252 974.0 115.1604 32.0 117.019699 34.0 129.020599 31.0 150.039307 188.0 152.034897 35.0 154.025604 256.0 157.015198 36.0 175.026398 398.0 193.037003 257.0 238.997696 70.0 240.001297 36.0 262.048889 94.0 263.051208 35.0 264.029694 57.0 264.04541 999.0 276.01889 31.0 296.207214 31.0 302.484192 28.0 308.035309 47.0 433.100098 33.0 452.901886 41.0 484.069611 367.0 547.227722 68.0 547.280212 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328919 PEPMASS=545.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.198 Da; putative annotation: N/A; putative formula: C23H32P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328919 SCANS=7380 71.014198 21.0 75.009003 43.0 85.0299 343.0 86.033302 49.0 87.009201 49.0 89.024803 21.0 95.014297 164.0 96.0177 30.0 99.0093 136.0 100.012703 20.0 103.004204 41.0 113.025002 726.0 114.028297 147.0 115.004303 37.0 117.019897 59.0 129.020096 39.0 157.015106 20.0 175.025894 144.0 176.029099 40.0 282.078094 21.0 283.083099 12.0 297.097992 10.0 311.117004 36.0 312.122498 55.0 313.129608 21.0 339.149902 114.0 340.154999 407.0 341.161102 406.0 368.189301 73.0 369.192505 231.0 527.213074 14.0 545.22583 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328920 PEPMASS=548.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 373.0995 Da; putative annotation: N/A; putative formula: C12H11N11O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328920 SCANS=7381 51.008499 18.0 64.980499 19.0 71.013901 70.0 75.009003 83.0 75.254997 21.0 85.029999 487.0 85.570602 19.0 87.009003 67.0 87.011902 17.0 87.090698 21.0 87.374901 15.0 89.024803 27.0 89.246399 16.0 89.703003 20.0 92.799004 17.0 93.035004 62.0 95.014503 231.0 99.009399 200.0 99.221298 18.0 103.004501 42.0 111.009598 31.0 113.0252 999.0 115.004204 55.0 117.019897 73.0 125.007301 53.0 129.019897 58.0 134.038406 103.0 166.492294 19.0 168.049698 22.0 169.612595 19.0 175.026093 213.0 176.073303 25.0 177.057098 176.0 263.471008 18.0 267.092194 43.0 280.100403 75.0 312.072693 482.0 374.070099 21.0 410.297394 21.0 444.115387 23.0 548.127686 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328921 PEPMASS=315.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 169.0353 Da; putative annotation: N/A; putative formula: C11H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_G:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328921 SCANS=7382 70.028297 44.0 72.043999 23.0 74.0233 169.0 84.043999 41.0 98.0233 30.0 104.033897 45.0 116.033997 265.0 116.927399 22.0 146.0448 999.0 147.048401 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328922 PEPMASS=327.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 147.9949 Da; putative annotation: N/A; putative formula: C11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328922 SCANS=7383 55.0182 22.0 57.033901 12.0 58.005299 34.0 59.013199 763.0 71.009399 19.0 71.013298 325.0 72.9925 44.0 73.028801 56.0 75.900597 11.0 83.013397 46.0 85.028999 116.0 87.008698 20.0 89.024101 125.0 95.013702 33.0 99.008698 23.0 101.0243 261.0 105.034599 31.0 105.055702 50.0 109.029602 26.0 113.024399 135.0 119.035004 38.0 121.029602 34.0 123.045403 17.0 133.029205 54.0 135.008804 17.0 137.024506 49.0 143.035004 24.0 149.0242 280.0 150.031906 27.0 159.029404 26.0 161.024994 97.0 161.045395 276.0 163.003296 57.0 165.019196 183.0 165.055298 34.0 167.778503 15.0 176.011398 87.0 177.019302 226.0 179.055893 33.0 190.027298 42.0 202.998199 46.0 205.014404 34.0 218.021606 28.0 236.440201 12.0 267.108398 999.0 298.575989 11.0 309.039795 36.0 327.050507 110.0 327.084991 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328923 PEPMASS=601.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 406.0709 Da; putative annotation: N/A; putative formula: C16H10N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328923 SCANS=7384 59.012299 47.0 60.3722 17.0 61.986801 46.0 71.012497 36.0 72.991699 49.0 75.007301 362.0 78.331802 21.0 87.0075 148.0 92.177597 29.0 96.159302 22.0 99.007401 70.0 102.5075 23.0 105.017998 67.0 112.9842 34.0 129.018295 223.0 156.1185 27.0 165.039307 391.0 177.039001 35.0 195.032394 56.0 195.050201 999.0 196.053802 55.0 271.566193 25.0 280.029388 65.0 296.052399 23.0 346.624115 28.0 373.985199 29.0 383.080505 430.0 384.083008 55.0 392.201508 22.0 393.760986 27.0 413.092285 189.0 414.093414 36.0 546.38623 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328924 PEPMASS=657.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 330.167 Da; putative annotation: N/A; putative formula: C13H18N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328924 SCANS=7385 53.126202 21.0 57.033699 24.0 59.0131 37.0 61.633801 25.0 61.6707 23.0 71.013199 33.0 83.049698 299.0 89.023804 37.0 89.914101 26.0 91.638298 22.0 94.865799 23.0 101.0242 38.0 102.284401 24.0 109.029503 80.0 112.985603 90.0 116.143997 27.0 117.888397 26.0 118.071701 26.0 119.416 24.0 120.0149 25.0 121.029404 350.0 122.032898 30.0 123.039398 26.0 147.045197 83.0 167.107895 47.0 176.3405 25.0 179.071594 120.0 191.107697 51.0 192.691696 28.0 197.119003 32.0 205.086899 889.0 206.090103 165.0 262.248901 27.0 309.098907 26.0 327.123901 999.0 327.217987 120.0 328.127808 216.0 328.220795 29.0 328.503113 28.0 329.233612 39.0 334.654999 28.0 336.979614 31.0 340.238495 28.0 369.8284 37.0 443.661499 30.0 446.637909 31.0 449.121704 29.0 477.66571 29.0 656.013 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328925 PEPMASS=597.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0273 Da; putative annotation: N/A; putative formula: C11H6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328925 SCANS=7386 53.426498 91.0 58.345798 98.0 58.3932 97.0 65.765602 107.0 67.0672 105.0 77.756897 115.0 82.054497 117.0 83.049698 218.0 85.810097 112.0 87.572601 126.0 93.273804 105.0 99.3461 116.0 109.911903 130.0 112.631798 120.0 114.5308 110.0 121.029404 228.0 125.024101 151.0 138.059097 121.0 143.6082 111.0 162.351395 137.0 169.014297 534.0 171.311005 113.0 179.2659 114.0 189.091995 172.0 205.087296 303.0 213.923294 117.0 223.817307 128.0 223.829803 121.0 227.068802 234.0 229.886795 155.0 238.693405 118.0 311.128998 999.0 312.132507 235.0 333.110687 534.0 334.115295 215.0 336.355988 145.0 364.302612 129.0 387.363892 126.0 470.532715 139.0 539.646912 132.0 547.119385 131.0 574.425415 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328926 PEPMASS=359.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.1732 Da; putative annotation: N/A; putative formula: C9H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_13:scan:5644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328926 SCANS=7387 57.033501 52.0 59.012699 24.0 74.023598 14.0 83.012604 18.0 84.020302 27.0 85.012001 13.0 85.028397 999.0 85.033302 14.0 85.034401 20.0 85.041801 14.0 86.0317 28.0 87.007401 37.0 89.023201 12.0 96.008102 61.0 98.023499 42.0 103.002602 20.0 104.033401 12.0 109.015701 29.0 111.0075 45.0 112.984299 19.0 113.0345 35.0 115.002296 22.0 115.086502 269.0 115.919502 12.0 128.033997 14.0 129.018005 103.0 145.060699 17.0 145.096893 41.0 147.029007 171.0 163.087006 13.0 167.033798 48.0 173.007095 26.0 173.128906 14.0 181.097107 124.0 191.018707 246.0 199.1082 26.0 209.029602 164.0 225.087296 524.0 226.090302 29.0 254.985901 56.0 268.056885 16.0 271.130188 32.0 272.088013 29.0 302.584015 16.0 324.156799 50.0 341.050812 14.0 341.138885 13.0 341.1828 189.0 359.060913 23.0 359.193115 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328927 PEPMASS=368.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 206.1306 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328927 SCANS=7388 144.045303 10.0 146.024506 340.0 147.027603 23.0 162.055695 999.0 163.059204 78.0 196.098099 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328928 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ68_neg_1:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328928 SCANS=7389 80.964104 13.0 97.028297 14.0 101.038696 13.0 103.054199 108.0 119.049202 147.0 129.033707 24.0 147.044296 604.0 147.080902 25.0 163.039093 30.0 173.023895 33.0 191.001404 14.0 191.034393 999.0 191.070801 51.0 191.106506 19.0 220.560593 38.0 235.024399 67.0 235.059296 46.0 235.098099 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328929 PEPMASS=259.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIHYDROXYBENZOIC ACID"" (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328929 SCANS=7390 65.039101 28.0 91.0186 43.0 93.034401 965.0 109.029503 640.0 121.029404 199.0 135.008804 338.0 143.050095 26.0 153.019302 613.0 165.019104 46.0 171.045197 29.0 187.041 17.0 215.070801 12.0 241.050995 71.0 259.025299 128.0 259.061005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328930 PEPMASS=506.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C7:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328930 SCANS=7391 54.315899 66.0 59.013302 482.0 61.013802 74.0 63.521198 73.0 71.013298 488.0 73.029099 125.0 85.029198 152.0 85.427101 79.0 89.023903 616.0 101.024399 378.0 113.024597 387.0 115.0411 72.0 119.035103 146.0 136.570404 86.0 161.045807 339.0 186.0457 77.0 283.099487 117.0 287.648407 85.0 311.090515 160.0 313.108398 454.0 326.116211 999.0 331.177887 155.0 463.218903 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328931 PEPMASS=499.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 320.1233 Da; putative annotation: N/A; putative formula: C13H16N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328931 SCANS=7392 50.4291 102.0 50.700401 106.0 55.392899 128.0 55.9594 113.0 59.011799 115.0 59.013 893.0 61.4697 115.0 64.898201 114.0 70.906601 118.0 71.0131 455.0 73.028801 238.0 80.032204 118.0 80.711601 118.0 85.028999 325.0 86.0037 111.0 89.023903 999.0 91.914597 148.0 94.937103 123.0 101.024101 425.0 102.521202 137.0 104.776199 153.0 110.8703 119.0 111.045097 246.0 112.985603 135.0 113.024399 533.0 119.034897 307.0 120.114799 129.0 121.029198 166.0 143.035095 248.0 143.253998 135.0 154.996002 208.0 157.014404 152.0 167.944901 138.0 169.014297 183.0 179.056198 231.0 193.915695 159.0 209.117599 163.0 217.8013 130.0 220.741394 135.0 249.061493 703.0 249.111404 186.0 269.139801 248.0 349.220398 157.0 497.056702 163.0 499.178101 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328932 PEPMASS=241.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328932 SCANS=7393 111.008904 19.0 123.008797 93.0 127.003899 21.0 136.988297 13.0 138.032196 202.0 139.003601 13.0 153.019806 16.0 153.055801 216.0 154.998596 11.0 166.998596 121.0 181.013901 14.0 182.022095 496.0 197.045502 999.0 241.035294 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328933 PEPMASS=391.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 201.1012 Da; putative annotation: N/A; putative formula: C10H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:57:scan:2905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328933 SCANS=7394 74.662804 16.0 75.868301 22.0 82.954697 640.0 90.593903 19.0 91.162102 20.0 100.774399 22.0 114.936096 21.0 116.072899 38.0 118.067398 36.0 128.051407 94.0 128.108704 28.0 131.037903 25.0 144.045395 350.0 146.061005 476.0 156.102203 175.0 164.070496 30.0 190.0495 999.0 197.685196 20.0 200.0914 45.0 230.080704 25.0 266.986786 87.0 347.160187 24.0 391.177002 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328934 PEPMASS=619.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopenol (delta mass: 310.0998 Da; putative annotation: N/A; putative formula: C14H20N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8458:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328934 SCANS=7395 102.034302 40.0 121.029602 315.0 131.0681 13.0 137.023407 48.0 146.023193 12.0 159.055695 275.0 162.020493 11.0 175.051193 629.0 177.066696 134.0 187.051102 25.0 203.043304 40.0 223.067703 27.0 224.068893 65.0 238.087708 50.0 250.0755 22.0 251.061096 14.0 252.066406 74.0 263.090912 13.0 266.084106 154.0 281.088409 28.0 309.088715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328935 PEPMASS=653.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-trans-p-Coumaroyltyrosine (delta mass: 327.1011 Da; putative annotation: N/A; putative formula: C20H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_GC3_01_8316:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328935 SCANS=7396 119.0494 104.0 132.058899 14.0 133.050797 11.0 134.060501 167.0 145.028793 152.0 145.161407 11.0 146.061493 128.0 147.0439 125.0 158.064102 11.0 159.491501 23.0 161.024704 14.0 162.057098 64.0 163.036896 77.0 174.054703 52.0 178.042206 12.0 180.065094 106.0 206.043304 212.0 220.056793 26.0 239.111206 25.0 240.100204 11.0 254.910706 12.0 281.0466 11.0 282.035614 11.0 282.1138 458.0 326.101807 999.0 326.285187 10.0 327.115692 12.0 472.149414 14.0 653.239929 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328936 PEPMASS=146.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Aspartic acid (delta mass: 14.0148 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_63_EMR_04_N-22_RD_Hilic_neg-EMR_04_N-22_RD:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328936 SCANS=7397 70.028603 57.0 71.014603 57.0 72.007599 57.0 102.061302 342.0 114.017403 470.0 129.019104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328937 PEPMASS=419.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 221.0301 Da; putative annotation: N/A; putative formula: C14H7NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328937 SCANS=7398 70.028297 22.0 71.012497 18.0 80.049103 19.0 81.0205 36.0 81.033096 80.0 82.028397 505.0 83.009804 36.0 84.044098 40.0 85.028099 62.0 92.010002 33.0 92.049103 89.0 94.028397 219.0 96.007797 19.0 96.043999 39.0 106.028503 29.0 107.036201 76.0 108.007599 142.0 108.043999 862.0 109.028297 24.0 110.0233 267.0 110.059601 28.0 112.038902 244.0 122.0233 44.0 123.031197 286.0 124.039001 204.0 126.018303 470.0 126.054497 45.0 132.005203 28.0 134.021805 53.0 135.031097 55.0 136.039001 999.0 148.000305 19.0 150.017303 31.0 152.034195 26.0 154.050003 31.0 158.021194 77.0 163.995407 93.0 164.031693 339.0 174.016205 191.0 176.031799 181.0 178.0112 201.0 190.011307 79.0 198.039795 99.0 208.021896 130.0 220.022095 971.0 220.060501 55.0 238.032898 227.0 264.01239 479.0 282.022888 261.0 419.070892 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328938 PEPMASS=449.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328938 SCANS=7399 89.023003 18.0 91.038597 128.0 99.080299 16.0 127.111603 14.0 139.111496 48.0 157.122604 15.0 171.101501 153.0 183.138397 14.0 211.133194 100.0 229.144104 62.0 293.212189 17.0 311.222687 120.0 329.233185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328939 PEPMASS=467.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 305.0664 Da; putative annotation: N/A; putative formula: C11H16NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328939 SCANS=7400 80.963699 16.0 92.049202 16.0 114.054703 16.0 118.064903 16.0 120.044502 24.0 134.060196 106.0 144.044495 166.0 148.039398 12.0 161.070999 18.0 162.055298 999.0 171.055801 50.0 172.039902 12.0 180.066193 12.0 188.034698 25.0 189.066498 247.0 205.061996 13.0 233.057098 208.0 423.170898 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328940 PEPMASS=586.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 411.2055 Da; putative annotation: N/A; putative formula: C25H33NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328940 SCANS=7401 71.014099 43.0 75.009102 37.0 83.014099 11.0 85.0299 441.0 87.009201 52.0 89.024803 25.0 95.014297 203.0 99.009201 165.0 103.004204 49.0 111.009499 13.0 113.024902 907.0 115.004204 41.0 117.019897 63.0 129.020004 51.0 157.015106 19.0 175.025803 179.0 323.08139 17.0 324.09021 17.0 324.126312 216.0 352.121307 210.0 353.129303 41.0 381.160706 999.0 410.200012 407.0 586.233093 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328941 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328941 SCANS=7402 59.0131 57.0 71.013199 47.0 73.028801 13.0 75.008102 154.0 85.0289 41.0 87.008301 12.0 89.023903 90.0 101.024101 37.0 105.018997 38.0 113.024101 52.0 115.003403 10.0 117.019096 15.0 119.034698 24.0 121.050598 20.0 131.034698 26.0 133.014008 69.0 134.017303 27.0 135.0186 16.0 135.029694 999.0 136.032898 55.0 149.045197 36.0 161.045105 18.0 179.055801 18.0 191.056 815.0 192.059296 73.0 283.10321 57.0 327.092712 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328942 PEPMASS=975.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 814.4724 Da; putative annotation: N/A; putative formula: C43H74O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328942 SCANS=7403 71.012802 509.0 72.992302 21.0 73.028397 107.0 74.818497 22.0 80.246201 20.0 83.012802 71.0 85.028297 180.0 85.273201 38.0 87.007698 45.0 89.023399 550.0 95.012703 49.0 97.028397 40.0 99.007698 36.0 101.0233 673.0 113.0233 376.0 114.960098 21.0 119.0336 114.0 124.015602 26.0 125.023598 47.0 131.034195 52.0 143.033905 104.0 149.044998 26.0 161.0448 346.0 165.985306 19.0 179.055801 129.0 219.165802 147.0 240.102295 19.0 303.155914 33.0 767.459412 999.0 767.618713 37.0 929.519714 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328943 PEPMASS=1287.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1108.5865 Da; putative annotation: N/A; putative formula: C55H88N4O17S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328943 SCANS=7404 50.570499 86.0 50.9426 86.0 55.175999 89.0 59.012901 819.0 71.0131 594.0 75.261803 97.0 85.029099 275.0 89.024002 578.0 91.892799 108.0 101.024101 580.0 113.0242 260.0 119.034798 166.0 125.744301 109.0 179.056107 299.0 189.847595 111.0 266.950714 126.0 588.486023 140.0 643.320496 656.0 805.36853 999.0 1072.891846 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328944 PEPMASS=577.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 42.0132 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328944 SCANS=7405 59.014099 999.0 71.014198 318.0 71.019203 14.0 73.029701 109.0 83.014198 33.0 85.029701 77.0 89.024803 384.0 95.014198 25.0 101.024902 249.0 101.032898 14.0 113.025002 255.0 119.0355 159.0 125.025101 56.0 131.034897 19.0 143.035797 35.0 149.046005 19.0 161.046097 45.0 179.039902 11.0 179.056702 58.0 245.082794 13.0 286.890289 10.0 289.073395 30.0 293.047485 25.0 311.056488 11.0 407.078186 24.0 445.122711 26.0 491.122894 11.0 517.267517 160.0 535.276794 121.0 577.171204 11.0 577.288086 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328945 PEPMASS=1183.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 1008.7634 Da; putative annotation: N/A; putative formula: C75H96N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:2813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328945 SCANS=7406 57.033001 42.0 57.827599 10.0 59.009602 17.0 59.012402 234.0 71.012398 92.0 71.374397 11.0 72.991402 33.0 73.027802 18.0 75.007301 345.0 85.028 511.0 87.007103 72.0 88.737801 11.0 89.022903 75.0 92.833298 11.0 95.012398 156.0 99.007301 212.0 103.002197 61.0 111.007103 24.0 111.328796 11.0 113.023003 999.0 115.002502 67.0 117.017899 97.0 129.018005 85.0 137.863007 12.0 149.059601 419.0 153.8181 14.0 157.013199 42.0 175.023804 211.0 249.313599 12.0 261.275513 16.0 381.983887 13.0 394.6745 14.0 400.334412 82.0 415.358612 146.0 591.39093 956.0 771.335815 15.0 860.297913 14.0 916.739929 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328946 PEPMASS=510.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 267.0972 Da; putative annotation: N/A; putative formula: C11H17N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328946 SCANS=7407 110.024803 72.0 111.019402 97.0 140.030701 14.0 152.035004 113.0 200.058899 324.0 222.122803 34.0 243.0625 999.0 266.100494 37.0 266.130005 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328947 PEPMASS=1490.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(18:0_18:1) - (2-aminoethoxy)[2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 745.5672 Da; putative annotation: N/A; putative formula: C45H79NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328947 SCANS=7408 140.0121 31.0 196.038101 16.0 281.24881 725.0 282.252106 81.0 283.264404 258.0 284.267487 27.0 480.308807 25.0 714.546082 28.0 715.549377 20.0 744.556213 999.0 745.559387 282.0 746.564575 11.0 1489.159302 15.0 1490.156616 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328948 PEPMASS=188.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 17.0249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328948 SCANS=7409 70.029999 100.0 71.014 13.0 72.045601 90.0 81.035103 43.0 83.050797 10.0 85.030197 11.0 87.009399 37.0 96.046402 58.0 99.046204 27.0 109.0308 444.0 114.057098 999.0 115.060501 32.0 116.0728 48.0 125.025002 122.0 127.040703 645.0 143.035004 32.0 153.018707 149.0 171.028503 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328949 PEPMASS=338.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C1:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328949 SCANS=7410 56.896801 77.0 63.848 71.0 79.5028 84.0 83.049896 789.0 93.034203 109.0 98.728996 93.0 189.092194 999.0 197.210602 106.0 226.206894 107.0 295.134705 313.0 338.194702 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328950 PEPMASS=653.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 307.0846 Da; putative annotation: N/A; putative formula: C11H21N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328950 SCANS=7411 74.024803 11.0 78.959099 897.0 96.969597 274.0 128.035294 30.0 134.047302 98.0 138.980194 13.0 143.046204 38.0 150.980301 33.0 160.007294 15.0 192.990402 12.0 211.001099 39.0 254.078201 13.0 272.089203 22.0 306.076691 157.0 346.055908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328951 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 68.0471 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328951 SCANS=7412 53.171299 78.0 53.553902 79.0 61.452099 91.0 63.573601 105.0 63.681301 91.0 65.548897 92.0 67.542198 82.0 69.0056 87.0 69.631699 93.0 70.910103 108.0 71.013397 146.0 76.959602 100.0 81.034302 158.0 85.028999 112.0 87.007698 94.0 93.0345 246.0 99.045097 165.0 109.029404 287.0 111.045197 188.0 112.021698 99.0 125.0243 205.0 127.0037 122.0 127.040199 999.0 127.051003 100.0 143.034897 258.0 150.915405 465.0 153.019608 263.0 161.045593 261.0 168.925995 204.0 171.0298 945.0 173.045593 455.0 183.913605 133.0 184.865707 114.0 193.071503 146.0 194.905304 111.0 212.916 247.0 215.796799 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328952 PEPMASS=344.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 165.0418 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328952 SCANS=7413 54.594601 22.0 58.0042 30.0 58.275002 24.0 59.0121 694.0 61.9865 35.0 71.0121 512.0 85.027901 52.0 87.006798 30.0 89.022499 201.0 101.022598 236.0 113.022697 131.0 119.033699 29.0 120.0438 232.0 122.238503 27.0 136.038696 47.0 138.054398 409.0 146.071793 26.0 164.033905 999.0 208.990906 32.0 300.107788 47.0 344.098114 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328953 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:4311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328953 SCANS=7414 75.585403 32.0 82.404503 30.0 93.032997 390.0 93.891197 36.0 100.562401 35.0 112.361099 34.0 112.983498 34.0 123.0075 218.0 136.426193 33.0 136.6548 34.0 137.013306 61.0 137.023102 997.0 138.030899 497.0 153.054794 67.0 166.996597 43.0 170.563904 35.0 176.429398 38.0 182.021194 577.0 197.044495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328954 PEPMASS=397.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 222.125 Da; putative annotation: N/A; putative formula: C7H19N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328954 SCANS=7415 57.033199 234.0 58.202 138.0 59.012501 468.0 71.012497 488.0 72.991798 317.0 73.028099 943.0 73.031403 143.0 75.007401 343.0 85.028099 999.0 89.022903 307.0 95.012604 381.0 113.023201 911.0 157.101105 197.0 159.116699 931.0 175.024002 363.0 191.1073 325.0 235.816193 173.0 249.113693 169.0 313.829102 193.0 381.535187 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328955 PEPMASS=441.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 266.1518 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:6447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328955 SCANS=7416 57.033199 152.0 58.688599 172.0 59.012402 450.0 67.183403 159.0 69.107101 171.0 71.012299 443.0 72.991997 210.0 75.007103 226.0 85.028099 839.0 86.647003 182.0 87.507301 178.0 95.012199 262.0 99.007401 350.0 99.043701 208.0 113.023102 999.0 174.9561 274.0 221.154099 470.0 265.1427 727.0 309.962708 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328956 PEPMASS=403.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328956 SCANS=7417 52.327099 114.0 56.982101 109.0 59.012501 926.0 70.563904 136.0 71.012398 743.0 76.649696 114.0 85.028099 139.0 85.109596 104.0 89.023003 303.0 96.458298 108.0 97.040802 103.0 99.007797 135.0 99.166496 117.0 101.022903 279.0 109.027496 142.0 111.0439 123.0 113.023102 257.0 119.033501 195.0 125.0233 109.0 131.897995 102.0 137.022903 164.0 149.023697 118.0 153.018402 122.0 154.753296 121.0 161.044098 232.0 166.139496 96.0 268.055908 123.0 268.130707 149.0 355.115509 120.0 357.156403 231.0 359.174805 149.0 403.108612 187.0 403.156097 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328957 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 74.0303 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328957 SCANS=7418 50.782299 21.0 59.012501 874.0 63.958698 22.0 69.525803 152.0 71.012497 581.0 73.028198 215.0 83.012199 38.0 85.027901 90.0 87.054802 36.0 87.7015 24.0 89.018097 41.0 89.023102 637.0 95.012299 28.0 96.780296 54.0 99.007401 224.0 101.023003 283.0 102.965103 28.0 107.225601 24.0 108.012901 28.0 108.020302 844.0 109.028198 365.0 113.0224 76.0 119.033203 34.0 125.022598 49.0 131.033401 135.0 132.798004 25.0 143.116806 34.0 149.044098 426.0 152.010101 339.0 153.018204 116.0 153.053101 30.0 154.397507 25.0 161.043793 34.0 191.055603 114.0 202.026398 118.0 216.8078 25.0 217.049194 105.0 224.046707 42.0 225.053802 42.0 279.029785 29.0 308.031891 39.0 325.033691 31.0 339.050995 56.0 340.056793 47.0 354.072998 61.0 357.079803 93.0 371.193909 47.0 397.110687 49.0 400.117096 173.0 415.125092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328958 PEPMASS=419.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 240.0638 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328958 SCANS=7419 51.423199 118.0 59.0126 999.0 60.321301 121.0 68.035004 143.0 68.996902 374.0 69.417801 122.0 70.402702 384.0 71.012604 540.0 85.028099 149.0 89.0233 483.0 95.048897 220.0 96.777603 142.0 101.0233 374.0 102.818199 117.0 113.023201 220.0 137.059204 549.0 171.769608 148.0 181.049805 294.0 195.065201 493.0 257.066406 292.0 265.964508 147.0 359.101105 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328959 PEPMASS=289.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 116.0086 Da; putative annotation: N/A; putative formula: C8H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS1_neg:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328959 SCANS=7420 83.050797 28.0 85.0289 17.0 93.034401 300.0 94.037697 26.0 99.008698 27.0 99.045898 18.0 111.044998 120.0 115.003502 99.0 116.0065 11.0 129.018799 21.0 133.013901 159.0 134.016098 17.0 137.023605 136.0 143.034195 26.0 155.034195 101.0 173.044693 999.0 174.047607 76.0 175.047607 18.0 246.987305 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328960 PEPMASS=380.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 160.0739 Da; putative annotation: N/A; putative formula: C2H9N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328960 SCANS=7421 52.231998 12.0 57.871799 11.0 58.028599 31.0 59.0126 251.0 59.014198 17.0 61.987301 13.0 63.565701 13.0 66.782303 12.0 71.012604 82.0 71.594902 14.0 82.028702 25.0 83.012703 55.0 85.028397 69.0 86.023598 18.0 87.007599 23.0 89.023201 87.0 100.0392 700.0 101.023102 120.0 105.099098 11.0 112.0392 999.0 113.023399 12.0 114.054901 16.0 119.033798 59.0 124.039597 19.0 128.034195 233.0 133.404404 13.0 142.050003 44.0 152.004303 15.0 154.049896 69.0 177.076004 51.0 202.071503 239.0 215.398407 330.0 331.593597 14.0 338.144592 24.0 380.156189 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328961 PEPMASS=506.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 165.0778 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328961 SCANS=7422 50.890598 29.0 59.012501 130.0 59.560902 28.0 71.012497 230.0 72.007599 83.0 73.028 108.0 76.889198 27.0 87.006699 32.0 87.178596 28.0 89.023102 259.0 91.801598 189.0 96.968399 41.0 97.028 97.0 101.023003 297.0 109.792099 29.0 113.023201 76.0 115.038803 52.0 119.033798 49.0 121.714104 36.0 131.0336 32.0 147.044098 428.0 161.044601 99.0 164.070602 999.0 179.055695 69.0 181.834503 35.0 198.673492 32.0 408.926788 29.0 425.659302 27.0 475.030701 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328962 PEPMASS=715.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 536.1496 Da; putative annotation: N/A; putative formula: C23H29N4O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328962 SCANS=7423 58.004501 23.0 59.009499 21.0 59.012402 528.0 71.008499 24.0 71.012398 512.0 72.991501 21.0 73.028 84.0 75.1418 14.0 76.091301 14.0 83.012398 54.0 85.028099 163.0 87.007401 95.0 87.148102 14.0 89.023003 999.0 91.797699 31.0 91.802498 24.0 95.012299 41.0 97.028198 28.0 99.007103 50.0 101.016098 16.0 101.023003 671.0 101.0299 17.0 113.0149 15.0 113.023003 460.0 113.031197 17.0 119.0336 452.0 125.023102 135.0 131.033707 74.0 141.018204 23.0 143.0336 119.0 149.044296 47.0 159.028198 16.0 161.044205 212.0 167.034302 15.0 179.055099 365.0 185.043304 20.0 193.070908 84.0 221.065796 385.0 245.066299 18.0 263.077393 49.0 337.113586 30.0 355.124115 125.0 383.118713 81.0 408.831299 17.0 499.164398 31.0 517.174377 68.0 588.354187 19.0 670.106323 22.0 673.61731 16.0 679.230286 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328963 PEPMASS=395.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 246.1484 Da; putative annotation: N/A; putative formula: C13H18N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328963 SCANS=7424 55.019199 37.0 57.034901 31.0 59.014099 851.0 59.017899 43.0 71.014198 631.0 73.0298 240.0 83.014297 144.0 85.0298 229.0 87.008698 32.0 89.024902 596.0 97.030403 38.0 99.009399 73.0 101.024902 968.0 101.099297 21.0 111.009499 65.0 113.025002 347.0 115.040703 32.0 119.035896 66.0 125.0252 51.0 131.035706 310.0 143.035995 54.0 149.046799 87.0 156.146194 22.0 159.030899 52.0 161.046295 266.0 179.056305 29.0 233.066498 52.0 245.300705 26.0 263.151306 999.0 349.016907 64.0 349.18869 135.0 393.890411 23.0 395.128815 71.0 395.193604 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328964 PEPMASS=351.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 164.0329 Da; putative annotation: N/A; putative formula: C6H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096825_n:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328964 SCANS=7425 58.028301 73.0 59.012299 20.0 69.275398 10.0 75.007103 27.0 101.070396 28.0 103.317802 12.0 104.247902 11.0 109.0392 27.0 125.061203 15.0 125.070602 301.0 127.049797 463.0 128.033798 82.0 143.0811 65.0 145.060501 999.0 151.039001 14.0 162.1418 14.0 169.060593 211.0 169.073807 22.0 171.101501 13.0 180.065598 14.0 187.071396 542.0 263.128815 15.0 283.119812 12.0 304.763794 12.0 333.094208 30.0 351.105408 243.0 351.151611 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328965 PEPMASS=761.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 300.0611 Da; putative annotation: N/A; putative formula: C9H17O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328965 SCANS=7426 55.018299 15.0 57.033798 20.0 59.010502 13.0 59.013199 234.0 61.9879 13.0 69.033997 11.0 71.013603 224.0 72.992401 16.0 73.029099 118.0 75.008301 13.0 83.013397 47.0 85.0289 75.0 87.008202 17.0 89.024101 175.0 97.029297 17.0 99.008301 123.0 101.0243 207.0 111.009399 15.0 113.0242 92.0 115.039803 17.0 125.024101 114.0 131.035004 19.0 143.035004 11.0 155.070694 11.0 197.046799 34.0 281.154907 11.0 299.164612 999.0 341.087097 50.0 359.150208 11.0 362.629303 13.0 389.1604 16.0 461.218903 309.0 593.263489 132.0 725.304016 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328966 PEPMASS=575.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 72.0146 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328966 SCANS=7427 57.542 52.0 59.012199 999.0 59.015099 80.0 61.3563 51.0 63.007198 49.0 64.081902 48.0 71.012199 982.0 72.9916 63.0 73.027802 284.0 83.012497 185.0 85.027901 377.0 87.006897 61.0 89.022903 533.0 91.865799 115.0 92.123001 52.0 95.0121 83.0 99.007004 487.0 101.023003 874.0 113.022797 405.0 119.033203 106.0 121.370796 52.0 122.050102 59.0 126.309303 52.0 146.276794 53.0 153.054993 81.0 161.044998 111.0 172.759201 55.0 189.882004 51.0 197.024094 68.0 199.038605 70.0 297.037811 64.0 359.715607 63.0 383.112701 259.0 395.110504 259.0 410.541809 60.0 413.124512 99.0 575.172424 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328967 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 132.042 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328967 SCANS=7428 54.2397 32.0 55.1418 33.0 58.005299 71.0 59.013199 548.0 67.857697 33.0 71.013397 999.0 72.992599 111.0 73.0289 84.0 83.013603 68.0 83.9935 41.0 85.029297 200.0 87.008598 49.0 89.0242 908.0 92.9328 39.0 93.344902 45.0 101.0243 569.0 103.173698 39.0 113.024498 62.0 116.386299 44.0 119.035004 87.0 128.167694 36.0 131.034805 136.0 149.045807 355.0 151.041107 54.0 163.061203 235.0 181.071701 935.0 233.376007 41.0 313.114014 475.0 313.170105 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328968 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1209 Da; putative annotation: Secoxyloganin; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328968 SCANS=7429 59.0126 419.0 69.033203 132.0 71.012497 564.0 71.820396 62.0 73.028603 73.0 85.027901 83.0 89.023102 999.0 92.849701 66.0 94.695702 64.0 95.049004 335.0 98.573898 59.0 101.023102 627.0 111.007797 211.0 113.023201 349.0 119.033897 342.0 121.028503 780.0 123.043999 172.0 125.023598 78.0 127.038902 286.0 131.033401 96.0 137.060501 79.0 139.002701 244.0 143.035095 83.0 161.024307 81.0 161.044403 231.0 165.054794 221.0 179.055695 365.0 199.057693 67.0 199.077499 76.0 212.311798 71.0 221.066193 247.0 248.160599 79.0 326.731415 71.0 452.075897 69.0 533.15033 93.0 565.176819 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328969 PEPMASS=983.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.4302 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328969 SCANS=7430 71.013901 418.0 72.993202 326.0 75.008904 441.0 85.029701 478.0 87.008797 106.0 87.150299 55.0 88.6558 56.0 89.024498 75.0 95.014 84.0 96.953201 58.0 99.008904 353.0 101.024399 88.0 103.003799 85.0 113.024597 999.0 113.028801 76.0 117.019501 100.0 131.035599 65.0 133.014999 62.0 157.014496 124.0 175.025101 263.0 193.035904 451.0 221.229507 71.0 304.133392 59.0 327.04129 60.0 329.888885 58.0 351.057587 484.0 414.011414 62.0 496.706909 65.0 821.400879 136.0 892.658691 59.0 983.456421 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328970 PEPMASS=533.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 354.0948 Da; putative annotation: 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid; putative formula: C16H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328970 SCANS=7431 59.0126 999.0 59.606701 120.0 64.323997 133.0 68.996696 205.0 71.012497 425.0 72.726097 141.0 85.028198 141.0 86.984497 130.0 87.0075 299.0 89.023003 396.0 94.691002 129.0 101.023201 543.0 101.150902 132.0 107.3339 137.0 109.930496 126.0 113.022797 187.0 119.033401 195.0 121.028297 254.0 147.0289 149.0 160.848907 125.0 174.070404 140.0 179.054993 289.0 223.060303 295.0 341.887207 158.0 366.911499 166.0 370.703491 158.0 371.134796 171.0 403.123291 359.0 444.0177 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328971 PEPMASS=621.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.1846 Da; putative annotation: Apiosylrhododendrin; putative formula: C21H30O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328971 SCANS=7432 51.662102 154.0 55.339401 123.0 59.012402 999.0 62.918701 144.0 71.012299 642.0 72.991402 171.0 83.252899 140.0 89.023003 995.0 99.741699 166.0 101.022797 879.0 113.023201 366.0 113.4478 149.0 116.315102 160.0 119.033699 502.0 165.091202 178.0 173.082199 201.0 281.629395 161.0 281.843597 175.0 327.145203 309.0 335.228302 173.0 441.177307 234.0 491.063599 219.0 561.581604 204.0 621.142517 195.0 621.240173 980.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328972 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 238.0688 Da; putative annotation: Massbank:LU072956 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid; putative formula: C15H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328972 SCANS=7433 59.013199 202.0 71.013298 194.0 72.992599 11.0 73.028999 29.0 75.006599 14.0 75.008301 790.0 76.011597 17.0 85.029099 27.0 87.0084 33.0 89.024101 477.0 90.027496 15.0 97.029198 11.0 101.0242 290.0 102.027603 12.0 105.016502 16.0 105.019203 999.0 106.022499 14.0 113.024399 142.0 114.027802 11.0 119.034897 158.0 129.019394 13.0 131.034897 48.0 135.0298 86.0 143.034897 63.0 149.045303 37.0 161.045395 79.0 179.056 260.0 180.059494 19.0 191.056 38.0 209.066406 50.0 221.066803 33.0 267.072113 15.0 341.109009 46.0 371.119293 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328973 PEPMASS=453.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.1632 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328973 SCANS=7434 56.925598 25.0 59.012299 153.0 60.9856 31.0 63.504799 27.0 67.275497 24.0 68.989899 22.0 71.012299 133.0 73.028 48.0 83.012398 37.0 84.735001 26.0 85.027802 50.0 86.392799 26.0 89.023003 56.0 97.094498 26.0 101.022797 146.0 102.523598 27.0 108.020203 213.0 108.086197 29.0 109.028 361.0 113.023102 72.0 137.059494 86.0 152.0103 999.0 153.018097 391.0 153.053696 33.0 161.044601 53.0 163.039093 44.0 168.005493 31.0 209.078796 123.0 315.071808 247.0 321.192596 59.0 385.168091 60.0 435.129913 301.0 453.14151 311.0 453.231293 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328974 PEPMASS=299.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 115.0345 Da; putative annotation: N/A; putative formula: C2H5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328974 SCANS=7435 51.829102 52.0 54.4464 46.0 59.013599 75.0 71.013603 123.0 71.1567 57.0 79.498199 65.0 96.960701 77.0 107.068497 64.0 111.056503 90.0 114.0196 132.0 114.056 182.0 116.0718 74.0 124.040398 117.0 128.017502 92.0 139.0513 500.0 150.055206 81.0 156.011902 115.0 183.077194 131.0 184.0439 228.0 193.0616 534.0 195.065308 69.0 197.039398 560.0 211.072998 601.0 227.049606 999.0 227.141296 102.0 240.143494 75.0 265.081696 402.0 276.255493 75.0 280.94101 76.0 281.110199 69.0 299.073914 523.0 299.119385 338.0 299.155792 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328975 PEPMASS=372.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.0513 Da; putative annotation: N/A; putative formula: C9H11NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328975 SCANS=7436 57.034401 16.0 59.013699 117.0 71.013802 82.0 72.992996 19.0 73.029404 11.0 75.008698 76.0 85.029404 304.0 87.008698 40.0 89.0242 30.0 95.013802 96.0 99.008698 114.0 103.003799 66.0 113.024399 745.0 115.003502 33.0 117.019302 70.0 129.019196 48.0 157.014297 21.0 175.024796 116.0 181.020294 144.0 194.046204 17.0 196.043793 999.0 372.07019 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328976 PEPMASS=391.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.0193 Da; putative annotation: N/A; putative formula: C9H13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328976 SCANS=7437 54.7616 41.0 59.0135 99.0 60.295799 46.0 60.928101 35.0 61.200401 39.0 63.644501 34.0 71.013702 85.0 72.992897 50.0 75.009003 54.0 75.013802 33.0 85.029503 212.0 88.290604 40.0 89.0243 55.0 95.013603 91.0 99.008598 87.0 103.003799 66.0 113.024399 745.0 114.055199 42.0 117.018997 65.0 130.087204 68.0 132.214294 43.0 141.1026 56.0 141.982498 143.0 142.990295 126.0 171.023193 42.0 175.024597 152.0 186.056305 71.0 186.343506 50.0 193.035599 171.0 215.011703 999.0 225.408707 45.0 273.161987 88.0 347.115509 42.0 391.201599 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328977 PEPMASS=410.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 235.1573 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328977 SCANS=7438 59.013599 111.0 71.013802 48.0 72.992897 19.0 75.008598 115.0 85.029404 189.0 87.008698 41.0 89.024399 27.0 92.064003 13.0 95.013702 72.0 99.008698 127.0 103.0037 85.0 111.008698 11.0 113.024399 962.0 115.003601 37.0 117.019203 101.0 129.019104 61.0 157.014099 28.0 175.024597 269.0 234.149704 440.0 392.174011 24.0 410.182007 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328978 PEPMASS=438.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 263.0617 Da; putative annotation: N/A; putative formula: C13H13NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328978 SCANS=7439 52.472301 20.0 59.013599 136.0 59.078899 17.0 64.737801 19.0 71.013603 51.0 75.008598 89.0 85.029404 198.0 85.448997 20.0 87.008499 48.0 89.0242 32.0 90.069801 20.0 95.013496 65.0 99.008499 105.0 103.003502 61.0 111.008598 21.0 113.024399 998.0 113.030197 19.0 113.032501 27.0 117.019203 95.0 120.265198 21.0 124.5532 23.0 129.019302 31.0 130.647598 22.0 157.014404 39.0 175.024704 268.0 187.007401 48.0 219.396896 21.0 262.083405 26.0 262.144592 528.0 396.648895 30.0 406.69809 25.0 420.16391 30.0 438.118286 41.0 438.177795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328979 PEPMASS=424.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 249.0129 Da; putative annotation: N/A; putative formula: C8H11NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328979 SCANS=7440 57.034401 13.0 59.013599 119.0 71.013702 46.0 72.992897 19.0 75.008598 126.0 85.029404 235.0 87.008499 45.0 89.0243 28.0 95.013702 81.0 99.008598 137.0 103.003601 88.0 111.008904 12.0 113.0243 999.0 115.003502 37.0 117.019203 91.0 129.019196 62.0 157.014008 42.0 175.024597 275.0 188.985992 24.0 248.165405 456.0 406.187103 26.0 424.197693 732.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328980 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 198.0533 Da; putative annotation: N/A; putative formula: C2H10N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328980 SCANS=7441 72.991798 27.0 85.028397 13.0 87.0075 20.0 93.033302 73.0 111.043999 20.0 137.023102 13.0 155.0336 24.0 173.0448 999.0 179.034393 32.0 191.019302 11.0 191.054901 27.0 197.044998 212.0 197.063293 12.0 209.0298 82.0 371.098999 589.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328981 PEPMASS=927.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 764.3994 Da; putative annotation: N/A; putative formula: C41H64O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328981 SCANS=7442 68.338898 37.0 71.012604 113.0 72.991798 20.0 73.028297 81.0 74.6353 16.0 85.028 78.0 89.023102 222.0 99.007401 49.0 101.023201 237.0 103.038696 263.0 110.936203 17.0 113.023003 47.0 119.033699 138.0 127.038696 48.0 132.688904 17.0 143.033707 42.0 145.049698 86.0 152.287201 16.0 161.044403 78.0 163.060196 999.0 174.037903 17.0 247.082001 590.0 290.771698 19.0 307.103607 358.0 349.946899 16.0 357.651306 17.0 469.300415 32.0 471.17099 181.0 735.387024 25.0 881.453796 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328982 PEPMASS=629.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicaffeoyl quinic acid (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328982 SCANS=7443 53.557598 16.0 75.485603 14.0 87.643997 14.0 102.253403 16.0 135.043396 74.0 155.033707 46.0 161.023193 25.0 165.091797 17.0 173.044601 807.0 179.034103 537.0 191.055298 166.0 203.034698 37.0 299.055786 16.0 353.087799 999.0 515.119324 860.0 596.777283 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328983 PEPMASS=1095.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one (delta mass: 548.2642 Da; putative annotation: N/A; putative formula: C31H40N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3069:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328983 SCANS=7444 125.025299 18.0 133.026398 14.0 135.045395 39.0 147.0439 13.0 161.024002 102.0 169.066895 11.0 173.060104 16.0 201.053101 26.0 203.0327 187.0 216.051498 11.0 221.190796 37.0 223.170807 64.0 224.052002 25.0 229.014008 25.0 237.037598 10.0 239.069397 205.0 240.063797 18.0 245.038101 13.0 263.201599 47.0 281.074097 23.0 281.19931 12.0 307.191803 407.0 308.189514 32.0 339.237396 18.0 341.212708 16.0 383.226501 32.0 427.215607 209.0 428.206207 11.0 437.231415 187.0 547.272888 999.0 548.272583 172.0 548.328796 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328984 PEPMASS=1079.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volkensiflavone (delta mass: 540.0975 Da; putative annotation: N/A; putative formula: C18H8N18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_BE4_01_3270:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328984 SCANS=7445 107.015404 31.0 125.023102 75.0 151.003494 548.0 157.003799 26.0 210.0159 22.0 223.683304 26.0 293.051697 33.0 295.047913 27.0 305.009705 15.0 321.014191 34.0 326.026398 34.0 331.628693 22.0 334.600494 32.0 356.077789 53.0 357.064301 17.0 385.0672 85.0 387.087402 81.0 388.081299 20.0 412.066315 28.0 413.065308 999.0 413.130005 18.0 414.074097 151.0 415.080292 17.0 433.060791 107.0 445.041687 36.0 539.091919 214.0 540.09668 64.0 760.066895 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328985 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328985 SCANS=7446 52.462101 177.0 55.017601 160.0 59.0126 999.0 60.664101 156.0 69.028999 174.0 69.482903 699.0 69.487099 270.0 71.012497 499.0 72.991402 227.0 73.028198 167.0 75.007401 276.0 78.957497 418.0 79.955597 426.0 80.963501 370.0 83.0121 285.0 85.028198 548.0 86.432297 200.0 89.0233 208.0 94.174004 153.0 96.7789 356.0 101.022903 599.0 113.022797 367.0 216.909607 456.0 235.046402 200.0 235.080795 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328986 PEPMASS=201.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 26.0149 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328986 SCANS=7447 54.352699 46.0 54.798199 50.0 55.740799 44.0 57.033199 157.0 58.5158 51.0 59.012798 73.0 61.058102 47.0 69.033302 102.0 72.152298 69.0 72.991699 64.0 79.9561 61.0 85.028198 398.0 88.0392 848.0 95.012497 147.0 113.023003 999.0 113.059502 58.0 115.086098 156.0 129.101593 58.0 130.086197 103.0 134.728699 50.0 139.002304 150.0 139.0392 77.0 139.111298 104.0 139.803497 49.0 144.215607 54.0 149.049301 45.0 156.996002 70.0 157.012604 459.0 157.0858 68.0 157.133698 130.0 160.815903 48.0 183.028107 150.0 199.318802 49.0 201.039703 719.0 201.075699 127.0 201.124695 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328987 PEPMASS=539.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 212.0895 Da; putative annotation: N/A; putative formula: C10H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:8055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328987 SCANS=7448 50.870499 61.0 50.997398 52.0 51.300999 56.0 52.748402 50.0 57.945702 63.0 60.4967 70.0 61.987801 473.0 67.630203 66.0 71.678497 65.0 80.700401 69.0 83.050003 174.0 87.333397 64.0 93.302803 77.0 93.832397 78.0 98.974899 78.0 115.369499 65.0 120.583 64.0 121.0298 231.0 125.024498 204.0 149.024796 127.0 150.0327 99.0 165.019699 103.0 165.055893 117.0 166.027496 301.0 169.014206 462.0 170.9487 84.0 179.904907 79.0 180.042999 97.0 181.050705 999.0 205.086899 576.0 211.0616 182.0 215.3116 80.0 222.072403 75.0 229.829407 74.0 300.999695 102.0 327.12439 892.0 327.145203 221.0 328.127411 117.0 438.155914 86.0 454.624115 80.0 491.191711 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328988 PEPMASS=537.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 196.2549 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:12773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328988 SCANS=7449 51.7897 202.0 52.136002 199.0 56.019402 219.0 59.013 424.0 59.7845 218.0 59.798599 223.0 71.013199 974.0 73.0289 191.0 73.261902 227.0 85.028999 358.0 89.023903 468.0 91.914497 301.0 100.615303 238.0 101.0242 999.0 106.420799 229.0 113.024399 397.0 115.758301 251.0 119.034698 231.0 161.045593 683.0 183.138901 493.0 195.247101 252.0 196.353195 268.0 233.901306 276.0 244.226395 260.0 293.213104 305.0 305.206696 254.0 306.4823 279.0 325.430511 280.0 399.428101 274.0 470.678894 272.0 491.359192 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328989 PEPMASS=218.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 43.9925 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S3_W1:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328989 SCANS=7450 59.013699 212.0 79.958298 165.0 84.045898 85.0 128.050705 522.0 128.065399 209.0 130.066299 999.0 158.061996 406.0 158.125107 232.0 174.056305 852.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328990 PEPMASS=359.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 178.0466 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:4302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328990 SCANS=7451 58.578602 33.0 59.012402 188.0 71.012199 191.0 89.022697 193.0 94.898399 36.0 101.023201 64.0 139.8116 38.0 160.477203 35.0 163.059494 88.0 181.070404 999.0 201.039795 76.0 221.661606 39.0 265.299591 44.0 293.281586 45.0 313.112915 668.0 315.168304 45.0 334.249207 36.0 345.791107 37.0 359.191803 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328991 PEPMASS=377.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Enterolactone (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328991 SCANS=7452 107.050201 50.0 119.049599 23.0 121.065498 70.0 131.049393 28.0 133.065903 57.0 145.065308 62.0 165.054901 58.0 189.056 160.0 251.108597 71.0 253.123596 578.0 279.105499 27.0 297.114014 999.0 297.137085 39.0 377.069489 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328992 PEPMASS=377.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(3,4-Dimethoxyphenyl)-7-hydroxycoumarin (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328992 SCANS=7453 155.049194 16.0 183.045807 17.0 195.044998 28.0 211.039597 26.0 239.034103 180.0 253.050095 11.0 254.057495 142.0 267.028107 96.0 282.0112 13.0 282.052612 846.0 297.037598 27.0 297.076599 999.0 377.0336 159.0 377.066803 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328993 PEPMASS=254.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 77.9358 Da; putative annotation: N/A; putative formula: HO-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328993 SCANS=7454 57.033501 44.0 59.012901 21.0 71.012802 19.0 75.007797 61.0 85.028397 50.0 89.0233 41.0 99.007698 196.0 129.018295 999.0 141.018005 13.0 151.730804 10.0 159.029007 89.0 164.944199 70.0 177.039795 309.0 181.070801 11.0 208.970901 134.0 226.981003 17.0 236.9664 25.0 255.106903 10.0 255.135406 33.0 255.197601 11.0 255.233902 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328994 PEPMASS=648.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 499.1491 Da; putative annotation: N/A; putative formula: C36H22NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328994 SCANS=7455 55.397999 94.0 55.8316 90.0 58.277901 98.0 59.012699 338.0 71.012901 356.0 73.028297 148.0 85.028099 114.0 89.023598 559.0 101.023499 336.0 104.097801 92.0 113.023399 277.0 128.034302 999.0 131.033905 511.0 131.044205 113.0 149.044296 254.0 384.60199 102.0 447.407593 109.0 630.7453 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328995 PEPMASS=189.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ala (delta mass: 43.9681 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:5473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328995 SCANS=7456 72.045303 15.0 73.039902 41.0 73.040199 72.0 73.040497 96.0 73.040802 77.0 73.0411 45.0 73.041397 15.0 88.038399 18.0 88.038803 33.0 88.0392 115.0 88.039597 379.0 88.039902 701.0 88.040298 999.0 88.040703 876.0 88.0411 535.0 88.041496 222.0 88.041901 61.0 88.042297 21.0 88.042702 17.0 99.055 15.0 99.055496 47.0 99.055901 82.0 99.056396 108.0 99.0569 85.0 99.057297 50.0 99.0578 17.0 101.070999 29.0 101.071503 51.0 101.071999 68.0 101.072502 55.0 101.072899 32.0 145.043701 16.0 145.044495 25.0 145.045303 24.0 145.058807 15.0 145.059601 59.0 145.060394 155.0 145.061203 258.0 145.062103 309.0 145.062897 225.0 145.063705 125.0 145.064606 39.0 146.099701 19.0 146.100494 34.0 146.101303 46.0 146.102203 38.0 146.102997 23.0 189.087204 15.0 189.088394 19.0 189.089706 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328996 PEPMASS=305.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 216.021 Da; putative annotation: N/A; putative formula: C15H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328996 SCANS=7457 51.023899 11.0 55.019001 73.0 57.034599 47.0 58.0061 76.0 59.0065 10.0 59.013901 999.0 67.019096 39.0 68.998299 40.0 69.034698 362.0 69.039001 14.0 71.014 741.0 72.993202 102.0 73.029602 15.0 81.0345 19.0 83.013901 67.0 85.029602 166.0 87.0093 53.0 89.017899 14.0 89.024597 694.0 89.030998 24.0 95.014198 56.0 97.029602 256.0 98.771599 11.0 99.009003 37.0 99.045502 25.0 101.024597 352.0 113.024498 281.0 119.035103 272.0 123.008698 14.0 123.046097 11.0 125.024597 225.0 127.040604 29.0 131.0354 26.0 133.3228 11.0 139.040604 19.0 141.019806 24.0 143.0354 56.0 149.044998 14.0 155.035995 12.0 158.235901 11.0 161.045898 38.0 167.0327 31.0 179.052307 18.0 189.566498 10.0 191.811493 10.0 208.764206 11.0 214.6763 19.0 255.763504 10.0 304.829102 20.0 305.045593 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328997 PEPMASS=695.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 504.0836 Da; putative annotation: N/A; putative formula: C22H20N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328997 SCANS=7458 57.034599 50.0 67.887398 37.0 76.687897 34.0 85.029701 141.0 87.008797 291.0 111.008797 777.0 117.110603 39.0 119.175903 46.0 128.642303 37.0 173.004501 55.0 191.010895 999.0 191.748993 41.0 202.457199 35.0 216.520203 54.0 248.372604 42.0 304.825592 59.0 307.610107 44.0 363.064514 46.0 424.411285 39.0 504.088593 44.0 681.704712 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328998 PEPMASS=687.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.2158 Da; putative annotation: N/A; putative formula: C37H26N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:4994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328998 SCANS=7459 71.012398 12.0 73.028 30.0 89.022499 57.0 97.027496 40.0 101.0242 140.0 113.021301 11.0 115.0383 18.0 119.035202 23.0 143.034897 92.0 161.0457 999.0 162.0495 13.0 163.047607 22.0 179.058105 416.0 181.055206 13.0 263.078613 106.0 281.088287 17.0 341.111908 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017328999 PEPMASS=501.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 174.0533 Da; putative annotation: N/A; putative formula: C8H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:8780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017328999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017328999 SCANS=7460 53.217999 74.0 55.412399 75.0 58.3974 71.0 65.3452 79.0 68.8125 79.0 77.497299 77.0 78.598602 81.0 81.714401 93.0 83.049797 276.0 84.028099 71.0 84.602898 91.0 91.273399 87.0 91.913399 235.0 92.867699 93.0 93.034203 170.0 94.459297 84.0 99.114098 80.0 105.812401 88.0 109.029602 155.0 111.045097 207.0 112.985397 131.0 117.427498 93.0 121.029602 350.0 121.485901 78.0 135.092407 87.0 147.045105 162.0 151.004196 138.0 155.035004 159.0 162.301407 87.0 164.012894 87.0 166.023102 80.0 167.139496 88.0 169.014206 196.0 178.998398 94.0 179.070999 111.0 182.538406 92.0 195.821701 115.0 205.087097 966.0 206.090393 118.0 231.588501 105.0 291.014313 236.0 300.027313 999.0 301.034088 690.0 302.038788 195.0 303.04071 120.0 327.124298 711.0 328.126801 199.0 413.104095 129.0 463.087494 279.0 464.09079 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329000 PEPMASS=529.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 218.0396 Da; putative annotation: N/A; putative formula: C14H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:8997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329000 SCANS=7461 83.049698 177.0 84.053001 13.0 89.023903 10.0 93.034103 25.0 109.029198 22.0 121.029297 138.0 122.0327 12.0 189.091995 40.0 205.086899 236.0 206.090195 33.0 211.074005 114.0 212.077194 16.0 227.068893 395.0 228.072006 51.0 311.109589 13.0 311.128815 626.0 312.132202 163.0 333.110901 999.0 334.11441 237.0 335.115387 17.0 351.10849 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329001 PEPMASS=279.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329001 SCANS=7462 41.997101 126.0 57.020901 126.0 61.987202 252.0 83.023201 126.0 91.051903 252.0 92.029404 126.0 93.0298 126.0 96.955399 252.0 106.0345 252.0 107.041199 126.0 108.002998 126.0 111.005997 126.0 116.963898 126.0 119.049301 126.0 122.031898 126.0 123.038399 252.0 134.033295 252.0 135.040695 252.0 136.050201 126.0 137.015793 126.0 139.065002 252.0 142.0625 126.0 150.044495 126.0 151.117203 126.0 152.115707 252.0 159.032394 126.0 163.1026 126.0 175.111694 126.0 180.127502 108.0 181.111603 126.0 184.001694 126.0 187.052994 126.0 191.107407 126.0 205.1203 126.0 207.073395 126.0 211.0746 378.0 212.074203 378.0 214.090897 252.0 217.1306 126.0 219.035797 126.0 220.060394 126.0 223.037094 126.0 225.111404 126.0 228.018005 126.0 233.053894 504.0 235.074997 999.0 248.075195 126.0 251.023499 126.0 261.020905 126.0 279.064789 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329002 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 702.1995 Da; putative annotation: N/A; putative formula: C35H34N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:27:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329002 SCANS=7463 71.014 643.0 72.993401 15.0 73.029602 205.0 81.035004 14.0 83.014297 86.0 85.029999 134.0 87.009399 103.0 88.881699 11.0 89.0196 20.0 89.025002 568.0 95.014503 86.0 97.030403 201.0 99.009697 55.0 101.025398 999.0 111.010101 13.0 113.025703 466.0 115.0411 29.0 117.734901 11.0 119.035698 264.0 125.024902 136.0 131.035004 91.0 143.034897 165.0 145.227402 12.0 149.046005 14.0 160.193405 12.0 161.044601 620.0 161.057999 23.0 178.973404 13.0 179.054199 418.0 218.351395 13.0 221.065994 554.0 263.077515 53.0 281.088898 13.0 323.099213 143.0 341.109192 167.0 383.120209 331.0 409.989014 14.0 425.132996 15.0 485.150299 54.0 503.163208 23.0 507.424713 12.0 545.172607 117.0 570.340027 13.0 587.181824 26.0 604.181274 15.0 704.056213 13.0 707.219421 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329003 PEPMASS=389.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin D1 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH1_ox:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329003 SCANS=7464 59.013802 19.0 63.133202 12.0 64.387199 14.0 67.348701 12.0 95.3172 13.0 103.097702 12.0 109.065804 25.0 120.028801 13.0 123.081398 46.0 129.818604 12.0 140.745895 12.0 171.894501 13.0 177.127197 12.0 185.118103 45.0 191.144196 79.0 191.153198 12.0 193.123505 66.0 205.159607 37.0 207.138306 21.0 217.123199 16.0 219.175507 28.0 231.212204 28.0 235.133896 326.0 253.144608 221.0 268.286804 14.0 273.222198 173.0 275.201599 165.0 289.217285 35.0 291.233093 20.0 293.211792 30.0 299.202515 16.0 317.212097 999.0 335.222809 879.0 353.232697 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329004 PEPMASS=531.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 356.1371 Da; putative annotation: N/A; putative formula: C19H20N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329004 SCANS=7465 57.8689 28.0 59.012901 83.0 60.043701 28.0 63.874001 31.0 71.013199 48.0 72.2621 35.0 75.008003 77.0 79.956902 45.0 80.074898 36.0 80.964203 36.0 85.029099 407.0 95.013603 85.0 99.0084 156.0 105.791496 39.0 113.024399 988.0 124.092903 46.0 144.466507 36.0 154.874603 35.0 157.133499 36.0 162.056107 999.0 175.024704 340.0 178.766907 34.0 187.006805 632.0 195.028503 44.0 201.790405 37.0 212.001907 54.0 278.354401 41.0 338.088806 482.0 360.070404 145.0 464.87851 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329005 PEPMASS=710.631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer (d18:1_24:0 2S OH) -N-[1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide (delta mass: 46.0066 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329005 SCANS=7466 237.222595 37.0 239.239304 19.0 250.253098 11.0 263.238708 24.0 266.249298 101.0 268.265015 24.0 280.263702 18.0 290.248901 18.0 298.274506 54.0 337.347198 101.0 365.341309 40.0 382.368286 52.0 383.352386 86.0 390.373688 22.0 408.384399 197.0 424.379395 88.0 426.394714 28.0 616.60498 110.0 632.601807 25.0 634.619385 14.0 646.616028 61.0 664.626526 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329006 PEPMASS=373.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 152.0132 Da; putative annotation: N/A; putative formula: C6H5N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_34_EMR_04_1_JG_Hilic_neg-EMR_04_1_JG:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329006 SCANS=7467 69.035103 18.0 71.051498 49.0 77.041603 33.0 121.028099 50.0 134.036301 40.0 147.009201 90.0 149.095306 26.0 151.013794 20.0 177.093002 88.0 221.081802 999.0 248.970901 84.0 268.901215 401.0 293.176086 27.0 328.989685 38.0 357.016602 60.0 373.040192 41.0 373.090515 246.0 373.131104 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329007 PEPMASS=533.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 354.203 Da; putative annotation: N/A; putative formula: C23H32O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097179_n:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329007 SCANS=7468 54.155399 146.0 57.0331 412.0 59.012501 999.0 70.234001 144.0 71.012299 884.0 73.028 210.0 83.0121 219.0 85.0233 179.0 85.028 344.0 89.022903 449.0 99.007301 281.0 99.043404 331.0 101.022797 593.0 113.022903 370.0 117.046204 190.0 125.022797 220.0 137.023193 218.0 138.945908 193.0 153.018402 320.0 153.053894 407.0 161.0448 402.0 165.488495 155.0 175.559799 200.0 180.441193 191.0 189.112503 314.0 197.044601 314.0 265.026093 187.0 355.085297 239.0 371.206512 280.0 390.480194 213.0 403.911285 212.0 441.778107 221.0 533.165222 439.0 533.254272 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329008 PEPMASS=289.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ser (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329008 SCANS=7469 58.0284 34.0 60.0247 13.0 60.9916 26.0 72.0075 33.0 74.0233 378.0 77.380203 14.0 81.953499 14.0 82.064697 22.0 85.039398 20.0 87.4701 15.0 91.7985 55.0 92.227303 15.0 104.033699 67.0 107.682297 15.0 109.027603 31.0 112.075203 26.0 126.091103 92.0 130.0858 109.0 138.0914 28.0 139.086304 19.0 140.070496 108.0 141.101898 40.0 143.117798 642.0 146.959702 33.0 152.070404 18.0 153.018204 52.0 153.102203 18.0 155.117706 446.0 158.0811 43.0 165.102203 56.0 169.097198 114.0 171.112793 46.0 173.129105 39.0 174.954895 17.0 183.112793 100.0 187.0905 33.0 187.107803 999.0 193.137299 17.0 215.102997 135.0 217.118607 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329009 PEPMASS=469.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.1828 Da; putative annotation: N/A; putative formula: C17H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_14:scan:3577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329009 SCANS=7470 52.133099 14.0 57.033501 15.0 59.012798 97.0 71.012802 91.0 72.992104 22.0 75.007698 102.0 85.028397 331.0 87.007599 54.0 89.023399 38.0 95.012802 112.0 99.007599 155.0 103.002602 77.0 111.007698 11.0 112.984596 21.0 113.004799 10.0 113.0233 999.0 113.043404 12.0 113.0457 13.0 114.026802 20.0 115.002602 49.0 117.018097 80.0 129.018204 60.0 139.002502 13.0 157.013107 34.0 175.023804 366.0 231.1745 33.0 249.185806 21.0 275.164795 258.0 276.167908 22.0 293.175293 840.0 294.178589 71.0 407.204712 17.0 451.197601 19.0 469.207214 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329010 PEPMASS=607.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.3605 Da; putative annotation: N/A; putative formula: C28H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329010 SCANS=7471 57.033501 13.0 59.012798 96.0 67.485703 25.0 67.490303 15.0 71.012703 84.0 72.991898 21.0 75.007599 215.0 85.028397 299.0 87.007698 58.0 89.0233 41.0 95.012802 94.0 99.007599 155.0 101.0233 12.0 103.002502 64.0 111.007401 11.0 112.984398 24.0 113.0233 835.0 114.026703 19.0 115.002701 40.0 117.018097 90.0 129.018295 58.0 139.003204 12.0 149.059692 467.0 150.063202 17.0 157.013199 33.0 175.023697 240.0 176.027603 11.0 416.329102 16.0 431.352203 257.0 432.356415 32.0 589.37323 23.0 607.384521 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329011 PEPMASS=579.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.3649 Da; putative annotation: N/A; putative formula: C27H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_pool_1:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329011 SCANS=7472 56.8241 12.0 57.033501 15.0 59.012798 106.0 59.832401 11.0 68.9944 29.0 71.012802 94.0 72.991798 25.0 73.028 15.0 75.007599 157.0 85.028397 334.0 87.007301 55.0 89.022903 46.0 92.167 13.0 95.012497 105.0 99.007599 183.0 101.022202 14.0 101.5177 11.0 103.002296 91.0 111.007301 13.0 112.984398 81.0 113.003098 13.0 113.023201 999.0 113.0308 10.0 113.036598 19.0 113.048103 17.0 113.579002 11.0 114.026703 14.0 115.002296 36.0 117.018204 110.0 129.017899 56.0 152.145905 12.0 154.686798 15.0 157.012604 40.0 175.023605 270.0 402.13501 14.0 403.357391 640.0 403.417389 32.0 404.360107 68.0 561.380981 16.0 561.646484 15.0 579.009827 14.0 579.389282 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329012 PEPMASS=883.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 704.3631 Da; putative annotation: N/A; putative formula: C35H52N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:12557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329012 SCANS=7473 59.0131 633.0 62.3647 57.0 63.075802 65.0 64.289497 64.0 70.432602 60.0 71.013298 578.0 72.992401 68.0 73.028999 167.0 73.253502 57.0 75.283302 61.0 76.021301 70.0 85.029099 71.0 85.503601 61.0 85.570297 60.0 87.008301 218.0 89.024101 999.0 89.510101 74.0 91.335602 70.0 91.9132 137.0 94.922501 66.0 95.040497 62.0 95.132797 69.0 97.264603 80.0 101.0243 665.0 102.027901 78.0 105.7173 77.0 112.985497 113.0 113.024399 451.0 114.876297 79.0 119.034897 262.0 125.0243 191.0 131.035004 144.0 134.109695 74.0 134.713593 80.0 137.385696 77.0 143.0345 111.0 146.718903 67.0 161.045502 204.0 179.055801 81.0 221.066101 118.0 228.520905 69.0 246.203201 68.0 262.13739 74.0 277.133911 87.0 277.217407 274.0 286.326385 83.0 392.707397 77.0 430.822296 97.0 559.188477 104.0 776.502075 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329013 PEPMASS=280.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 40.9956 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_RH2O_NEG_2:scan:3348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329013 SCANS=7474 50.750702 52.0 54.404499 51.0 62.224602 59.0 73.800301 43.0 74.109703 52.0 102.033897 101.0 105.369102 55.0 116.0494 166.0 120.524002 56.0 136.478195 61.0 141.553604 46.0 145.093903 59.0 149.1707 52.0 151.517807 57.0 154.794296 53.0 156.044495 58.0 218.204407 273.0 221.064102 336.0 234.071701 232.0 236.087997 999.0 280.089813 72.0 280.165192 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329014 PEPMASS=563.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 60.0198 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329014 SCANS=7475 71.011902 19.0 85.031898 41.0 89.023102 25.0 96.958603 114.0 101.026299 36.0 113.0242 52.0 119.034302 44.0 131.036407 46.0 149.043198 43.0 161.044998 169.0 172.068802 47.0 179.054901 83.0 203.059601 25.0 257.126587 43.0 263.076508 58.0 293.0849 46.0 323.098206 231.0 325.118286 64.0 341.105194 82.0 413.120514 36.0 465.132111 230.0 503.165588 999.0 545.226624 21.0 563.05957 126.0 563.099487 284.0 563.137024 42.0 563.164124 295.0 563.1875 32.0 563.21283 221.0 563.245422 116.0 563.270996 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329015 PEPMASS=442.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 232.0703 Da; putative annotation: N/A; putative formula: C9H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S3_W1:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329015 SCANS=7476 116.073502 186.0 123.029404 64.0 126.001099 162.0 128.0215 457.0 130.0858 197.0 147.071701 70.0 165.060898 148.0 169.996704 301.0 174.087601 152.0 192.103302 999.0 209.126694 83.0 210.113602 919.0 210.131195 84.0 257.153107 277.0 269.117004 95.0 296.243103 198.0 442.201904 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329016 PEPMASS=482.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine-3-monophosphate (delta mass: 136.0351 Da; putative annotation: N/A; putative formula: C8H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329016 SCANS=7477 62.734699 33.0 63.5606 32.0 72.911598 43.0 78.957497 999.0 81.602203 45.0 92.951302 37.0 96.967903 311.0 104.340302 41.0 134.045303 130.0 135.029099 69.0 154.913406 41.0 173.742996 41.0 180.065094 44.0 193.243195 39.0 211.0009 66.0 214.880798 119.0 226.013702 53.0 230.8004 41.0 232.882996 91.0 331.922913 55.0 346.053192 791.0 375.847809 54.0 407.817596 40.0 463.968414 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329017 PEPMASS=452.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 277.1106 Da; putative annotation: N/A; putative formula: C18H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_86NEG:scan:3339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329017 SCANS=7478 71.014 72.0 75.009003 88.0 83.014099 12.0 85.0298 496.0 87.009201 73.0 89.024696 25.0 95.014297 202.0 99.009201 206.0 101.024597 12.0 103.004204 51.0 111.009201 12.0 113.024902 908.0 115.004303 48.0 117.019897 70.0 129.020004 56.0 135.902603 15.0 157.014801 22.0 175.025803 153.0 183.069901 10.0 197.062103 13.0 198.069504 17.0 276.104706 999.0 434.127289 21.0 452.137909 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329018 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isokaempferide (delta mass: 300.0627 Da; putative annotation: N/A; putative formula: C12H20N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_BA10_01_3326:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329018 SCANS=7479 152.652893 27.0 227.033295 214.0 237.118393 71.0 255.034103 94.0 256.043396 113.0 282.499115 27.0 284.034607 999.0 284.173309 56.0 299.058411 464.0 300.058105 116.0 511.235107 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329019 PEPMASS=767.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol (delta mass: 384.2232 Da; putative annotation: N/A; putative formula: C15H28N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_BA8_01_3250:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329019 SCANS=7480 123.044998 14.0 135.046295 20.0 247.170395 17.0 313.222412 20.0 339.237213 20.0 341.214111 40.0 383.223602 999.0 384.229309 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329020 PEPMASS=939.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 468.251 Da; putative annotation: N/A; putative formula: C28H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329020 SCANS=7481 165.019699 13.0 179.036896 13.0 193.014893 50.0 205.015106 49.0 207.030899 933.0 208.032501 30.0 249.079193 14.0 250.085297 21.0 282.075897 61.0 443.286499 11.0 467.2453 999.0 468.248199 168.0 469.255005 66.0 470.258514 11.0 471.277802 975.0 472.281708 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329021 PEPMASS=821.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bonactin (delta mass: 422.2243 Da; putative annotation: N/A; putative formula: C30H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_3180:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329021 SCANS=7482 111.082901 48.0 171.139801 287.0 183.105606 390.0 197.113998 139.0 201.118896 63.0 202.115402 61.0 215.128693 898.0 218.991699 33.0 223.098495 54.0 381.218414 36.0 399.239288 999.0 821.42218 22.0 821.464722 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329022 PEPMASS=907.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 454.1439 Da; putative annotation: N/A; putative formula: C18H33O7P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3138:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329022 SCANS=7483 113.024597 40.0 115.003098 16.0 117.032402 11.0 129.018906 20.0 159.044495 14.0 175.023697 69.0 247.076401 26.0 259.07431 10.0 275.069 37.0 276.078491 38.0 277.087189 999.0 278.090698 53.0 453.120209 533.0 454.122498 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329023 PEPMASS=261.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dimethoxybenzoic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329023 SCANS=7484 59.012501 132.0 60.1129 23.0 79.955704 153.0 80.963501 30.0 96.870903 30.0 107.048897 68.0 109.027802 56.0 109.064903 30.0 119.048798 55.0 121.027901 77.0 122.036201 50.0 135.044006 74.0 137.059692 428.0 181.033493 32.0 181.038193 19.0 181.049805 999.0 181.085403 602.0 187.712402 30.0 227.361206 32.0 261.008698 243.0 261.043304 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329024 PEPMASS=614.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 439.2037 Da; putative annotation: N/A; putative formula: C23H37NOS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329024 SCANS=7485 59.0135 46.0 71.013603 34.0 75.008598 17.0 78.870499 11.0 85.029404 88.0 89.0243 12.0 92.063499 13.0 95.013802 34.0 99.008698 37.0 103.003799 50.0 112.664597 10.0 113.024399 445.0 117.019501 28.0 120.012398 999.0 129.018707 11.0 163.481598 11.0 175.024597 222.0 193.035294 138.0 246.991501 16.0 268.975708 10.0 317.138 24.0 317.175812 623.0 493.208008 104.0 597.913208 13.0 614.223572 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329025 PEPMASS=495.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.0908 Da; putative annotation: N/A; putative formula: C17H12N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329025 SCANS=7486 50.8395 33.0 54.2439 27.0 59.0135 120.0 59.600498 27.0 62.491501 28.0 71.013603 63.0 75.008698 66.0 79.139099 31.0 83.2966 31.0 85.029297 246.0 91.924004 32.0 95.013603 100.0 99.008698 153.0 99.880203 39.0 102.719803 37.0 103.003502 82.0 113.024399 999.0 115.003998 53.0 117.019302 77.0 118.906799 35.0 129.019196 37.0 130.678101 37.0 137.024002 222.0 146.820908 36.0 175.024704 319.0 235.214096 35.0 235.831299 34.0 319.082611 378.0 422.783112 40.0 427.121887 44.0 429.248993 39.0 477.098907 42.0 495.11319 440.0 495.172607 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329026 PEPMASS=558.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 346.128 Da; putative annotation: N/A; putative formula: C17H30O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329026 SCANS=7487 56.150799 52.0 65.027397 46.0 72.266602 45.0 79.957199 61.0 80.965103 80.0 166.280197 48.0 179.998703 50.0 212.002106 999.0 250.047195 46.0 376.050598 53.0 393.944397 59.0 453.154205 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329027 PEPMASS=281.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329027 SCANS=7488 56.056999 15.0 79.416702 13.0 80.351196 12.0 83.024101 21.0 87.008003 29.0 88.469902 11.0 91.021004 14.0 96.959198 81.0 103.644997 12.0 107.633598 12.0 112.984802 17.0 113.908096 12.0 119.794701 15.0 121.028503 14.0 133.0289 44.0 134.036407 631.0 137.024002 81.0 138.154297 12.0 139.039093 22.0 149.060196 201.0 165.055099 14.0 172.213699 12.0 178.026901 388.0 193.050201 999.0 214.926193 16.0 216.922501 239.0 234.932602 95.0 281.10611 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329028 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 300.1935 Da; putative annotation: N/A; putative formula: C16H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329028 SCANS=7489 51.293701 28.0 57.7794 26.0 59.012798 90.0 66.580597 30.0 69.738998 28.0 71.012802 380.0 73.028397 116.0 76.625801 28.0 82.886803 29.0 83.012703 49.0 85.028397 89.0 89.023399 103.0 99.007698 63.0 101.0233 360.0 109.045097 27.0 113.0233 256.0 118.522003 26.0 119.033699 43.0 123.309799 29.0 127.748398 27.0 130.111206 28.0 159.029007 75.0 161.044601 722.0 179.223206 33.0 199.242294 29.0 217.634995 33.0 248.111404 28.0 253.181 36.0 271.02359 33.0 299.019592 57.0 303.502594 54.0 392.679596 31.0 415.23291 999.0 461.072296 217.0 461.23819 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329029 PEPMASS=367.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0423 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329029 SCANS=7490 57.034302 19.0 59.013599 143.0 71.013702 75.0 72.992996 20.0 75.008698 63.0 85.029404 348.0 87.008499 43.0 89.0243 24.0 95.013802 126.0 99.008698 151.0 103.003601 71.0 111.008904 13.0 113.024399 893.0 115.003601 33.0 117.019501 65.0 129.019302 51.0 157.014297 24.0 173.044998 25.0 175.024506 165.0 191.035004 999.0 367.06601 51.0 367.215698 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329030 PEPMASS=169.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.0332 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_24:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329030 SCANS=7491 68.0494 21.0 70.704002 24.0 83.827202 235.0 91.180496 67.0 96.928902 115.0 97.867798 79.0 101.121597 28.0 107.041603 18.0 111.120903 14.0 113.166702 18.0 122.923302 28.0 124.049698 23.0 125.036797 999.0 125.922798 48.0 127.033501 44.0 127.943398 106.0 130.779907 30.0 139.086395 33.0 141.359894 45.0 141.995895 330.0 150.950394 524.0 169.044006 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329031 PEPMASS=414.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 225.0602 Da; putative annotation: N/A; putative formula: C5H11N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329031 SCANS=7492 69.210197 13.0 71.013199 18.0 72.9925 28.0 85.028801 39.0 87.007896 107.0 101.023499 19.0 109.028503 67.0 125.023399 75.0 127.039101 200.0 133.279694 16.0 152.657898 14.0 153.018295 103.0 171.0289 805.0 172.032501 24.0 173.540894 160.0 187.023895 20.0 189.039398 999.0 190.042801 42.0 191.038406 18.0 191.054993 350.0 192.058899 30.0 205.034607 17.0 207.049805 26.0 216.763794 16.0 223.044495 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329032 PEPMASS=390.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Caftaric acid (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060152:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329032 SCANS=7493 131.477707 23.0 131.496597 19.0 131.501099 12.0 131.507095 19.0 131.513 10.0 131.520996 40.0 131.537704 19.0 131.581497 10.0 131.890503 10.0 135.044601 16.0 149.008896 399.0 179.034698 193.0 180.038605 13.0 240.980698 142.0 258.991486 106.0 311.040314 999.0 312.041809 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329033 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Leu (delta mass: 180.0578 Da; putative annotation: N/A; putative formula: C13H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329033 SCANS=7494 58.034199 43.0 73.039902 32.0 130.087006 128.0 143.118896 117.0 155.117004 58.0 173.088196 80.0 173.098801 25.0 187.108795 551.0 217.000793 82.0 217.119202 999.0 311.905609 16.0 397.055695 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329034 PEPMASS=593.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 418.3453 Da; putative annotation: N/A; putative formula: C27H46O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329034 SCANS=7495 50.573601 21.0 53.229801 24.0 56.252899 23.0 57.033001 67.0 59.012402 268.0 61.704201 31.0 71.012199 88.0 72.9916 41.0 73.027901 26.0 75.007401 348.0 75.011398 48.0 81.564903 32.0 85.028 534.0 87.007103 82.0 89.022797 75.0 95.012299 161.0 99.007301 242.0 103.002296 69.0 113.023003 999.0 115.002098 68.0 117.017998 140.0 117.429298 29.0 129.018097 76.0 135.043793 468.0 138.740707 28.0 155.071503 29.0 175.023804 165.0 197.118195 41.0 402.313202 54.0 417.335999 207.0 450.117798 37.0 472.996796 37.0 577.839783 32.0 593.369873 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329035 PEPMASS=581.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 342.1176 Da; putative annotation: N/A; putative formula: C13H18N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329035 SCANS=7496 58.0284 39.0 78.957603 43.0 87.054802 22.0 96.958801 62.0 96.968102 77.0 126.904099 15.0 151.050201 13.0 166.097595 86.0 167.020004 48.0 168.076797 321.0 195.123596 18.0 238.901306 74.0 239.1147 999.0 441.384094 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329036 PEPMASS=373.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 182.0477 Da; putative annotation: N/A; putative formula: C3H10N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4a-B-CC:scan:5353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329036 SCANS=7497 57.0331 62.0 58.036201 15.0 59.0098 12.0 59.012199 95.0 62.368 14.0 71.012299 69.0 79.867104 16.0 84.002296 16.0 84.020203 35.0 85.028 796.0 86.030998 168.0 87.007004 21.0 87.031898 125.0 89.022697 60.0 96.599297 14.0 96.958801 23.0 101.022697 19.0 103.002098 32.0 109.601097 18.0 111.007301 35.0 129.018005 54.0 131.021896 34.0 133.013199 29.0 135.018204 21.0 147.028702 25.0 149.033005 22.0 149.095795 39.0 156.580002 17.0 191.019104 249.0 192.022202 134.0 193.023407 331.0 209.029602 496.0 210.033096 351.0 211.034195 999.0 259.012695 35.0 373.080414 29.0 373.150085 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329037 PEPMASS=222.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 43.0036 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048150TP24_1Philic_P3A7_01_14243:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329037 SCANS=7498 41.002701 205.0 41.998699 999.0 42.099998 39.0 43.018902 67.0 45.994999 53.0 55.018902 114.0 59.013901 834.0 59.181599 39.0 59.327999 52.0 65.013802 82.0 71.014297 276.0 71.644897 43.0 79.958199 74.0 85.029404 98.0 87.008499 91.0 89.021698 165.0 90.008499 71.0 99.926003 56.0 100.009399 61.0 100.9254 52.0 101.023903 257.0 101.218597 46.0 101.290604 30.0 113.024101 120.0 113.3022 34.0 119.035004 356.0 120.999298 39.0 121.0187 68.0 127.419098 37.0 129.018997 73.0 136.936798 94.0 143.036194 46.0 160.998901 70.0 163.0625 120.0 166.017197 74.0 168.865601 88.0 169.014008 67.0 174.953903 110.0 177.050995 59.0 177.404297 40.0 181.071304 450.0 181.174896 34.0 181.334305 48.0 181.3564 39.0 181.933395 65.0 182.075897 77.0 189.025803 53.0 198.076904 65.0 209.019806 30.0 221.072205 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329038 PEPMASS=520.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 353.0721 Da; putative annotation: N/A; putative formula: C19H15NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329038 SCANS=7499 57.0331 12.0 61.987 31.0 81.033096 76.0 83.012398 39.0 92.179298 15.0 93.033203 76.0 107.012497 11.0 112.984299 674.0 119.048897 83.0 123.0439 271.0 124.047302 16.0 125.023201 140.0 135.044296 14.0 149.022995 22.0 151.002502 32.0 167.033997 882.0 168.037094 69.0 179.034103 91.0 180.037292 10.0 180.972107 79.0 189.054901 13.0 191.034897 11.0 229.086807 17.0 248.960205 175.0 273.076996 999.0 274.080414 147.0 316.947601 43.0 357.028198 13.0 358.054688 80.0 435.129791 88.0 436.132812 23.0 520.106873 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329039 PEPMASS=607.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 280.1148 Da; putative annotation: N/A; putative formula: C16H16N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:9433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329039 SCANS=7500 53.801701 80.0 53.974899 73.0 58.951302 71.0 59.013 88.0 66.457802 89.0 71.013 121.0 77.286797 72.0 77.706398 87.0 77.750298 83.0 83.049599 156.0 97.676598 77.0 101.024399 106.0 121.029297 235.0 137.024002 88.0 157.3862 86.0 205.086502 725.0 206.091003 111.0 220.354202 88.0 239.819702 86.0 259.140289 89.0 304.410095 89.0 327.123596 999.0 328.127411 339.0 345.940094 86.0 389.6185 117.0 483.149689 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329040 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 242.093 Da; putative annotation: N/A; putative formula: C9H15N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1101M_20210406_9wk_RBG:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329040 SCANS=7501 52.1003 70.0 55.609798 70.0 56.815201 69.0 56.824001 70.0 59.012798 139.0 61.755001 75.0 61.9258 73.0 63.559898 80.0 68.412903 81.0 75.007599 209.0 75.294098 120.0 75.295303 70.0 80.138397 75.0 82.779099 74.0 85.028397 368.0 87.007599 105.0 93.899498 70.0 94.575401 72.0 95.012703 148.0 99.007599 251.0 110.957497 81.0 112.474098 67.0 113.0233 999.0 113.114403 81.0 121.028297 126.0 137.934494 71.0 142.9702 92.0 149.929504 74.0 156.780594 76.0 158.238693 82.0 162.024307 85.0 175.023605 216.0 175.660797 82.0 179.879898 70.0 200.108398 75.0 203.685501 70.0 203.7603 72.0 209.9104 90.0 215.119598 945.0 222.593903 93.0 241.086105 273.0 267.665314 81.0 304.002991 357.0 314.339813 75.0 329.519409 85.0 376.635895 79.0 393.764404 82.0 404.867401 81.0 405.4086 80.0 417.118011 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329041 PEPMASS=899.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380770-01_C20H22N2O10_Uridine, 2'-acetate 3'-(4-hydroxy-2-methoxy-6-methylbenzoate) (delta mass: 450.1213 Da; putative annotation: N/A; putative formula: C27H18N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8295:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329041 SCANS=7502 108.044502 16.0 110.0243 59.0 111.019302 999.0 112.039703 23.0 122.036598 86.0 124.039803 15.0 134.022003 15.0 135.0439 19.0 137.059799 248.0 138.053696 17.0 152.034302 187.0 153.030396 24.0 154.048492 14.0 164.036606 38.0 170.0439 31.0 179.044907 12.0 181.050201 487.0 182.047104 142.0 194.045197 125.0 200.055603 114.0 224.056595 15.0 225.0513 79.0 242.070297 16.0 243.062393 78.0 253.071899 30.0 272.096893 18.0 346.091888 167.0 364.104614 26.0 389.099487 200.0 390.101013 25.0 406.114105 273.0 407.111694 29.0 449.120605 362.0 450.12619 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329042 PEPMASS=436.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 257.1706 Da; putative annotation: N/A; putative formula: C17H24NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329042 SCANS=7503 50.784801 128.0 51.297901 137.0 59.013901 999.0 60.0173 174.0 70.114799 141.0 71.013901 804.0 71.749901 147.0 73.0298 218.0 85.029404 194.0 89.024597 306.0 92.080803 160.0 101.024498 508.0 102.027702 220.0 105.223396 163.0 107.308899 201.0 113.024498 382.0 144.352005 191.0 161.045502 266.0 180.472702 202.0 192.830093 175.0 228.169006 287.0 257.549713 204.0 300.996307 368.0 301.999695 436.0 303.001007 573.0 304.007996 521.0 390.221191 498.0 400.330688 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329043 PEPMASS=495.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 200.0697 Da; putative annotation: N/A; putative formula: C10H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A1:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329043 SCANS=7504 53.392601 85.0 53.851002 88.0 55.1973 77.0 56.616501 91.0 59.013302 289.0 71.013496 199.0 75.835899 94.0 76.983002 90.0 78.9589 265.0 83.050003 162.0 89.024002 719.0 101.024803 229.0 113.024597 176.0 119.035599 182.0 143.035004 104.0 151.039902 115.0 161.045395 100.0 167.035599 152.0 168.043701 210.0 179.0569 111.0 189.092499 835.0 223.905106 127.0 229.379593 118.0 295.134491 999.0 311.0802 147.0 359.035492 125.0 360.73291 119.0 370.441711 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329044 PEPMASS=475.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 148.2553 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:13738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329044 SCANS=7505 50.8316 37.0 54.012699 43.0 60.111099 46.0 61.1092 50.0 71.013397 53.0 76.025803 44.0 83.049896 187.0 83.188004 49.0 84.8153 49.0 87.569901 45.0 98.0541 44.0 119.383202 51.0 121.029602 275.0 121.438797 41.0 130.944199 76.0 148.535004 48.0 199.134003 131.0 203.070999 59.0 205.086899 618.0 293.213287 56.0 301.035614 230.0 327.123688 999.0 380.303192 59.0 391.107391 53.0 407.173401 54.0 439.455688 52.0 453.285187 52.0 461.898987 57.0 462.091492 46.0 475.34549 90.0 475.378906 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329045 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 144.115 Da; putative annotation: N/A; putative formula: C8H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329045 SCANS=7506 53.925701 18.0 55.228298 23.0 57.0331 113.0 59.012402 24.0 61.9869 89.0 75.814301 21.0 85.023903 25.0 85.028 999.0 85.033203 30.0 89.029999 19.0 111.007599 25.0 112.913002 20.0 124.893997 21.0 129.017899 220.0 143.1064 28.0 147.028793 170.0 151.152496 26.0 184.473007 21.0 186.998596 40.0 191.018906 919.0 192.021606 27.0 210.981705 26.0 230.986801 28.0 252.990295 23.0 317.124786 29.0 334.997498 46.0 335.135406 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329046 PEPMASS=391.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 79.9552 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329046 SCANS=7507 53.140301 67.0 57.178902 81.0 58.088902 69.0 60.8452 79.0 77.505798 76.0 79.956001 384.0 83.048897 420.0 91.868797 123.0 93.033302 84.0 94.559196 80.0 96.958603 87.0 121.028603 232.0 182.739899 93.0 185.814606 85.0 189.091599 570.0 205.087402 398.0 217.050003 180.0 231.475296 104.0 278.169586 95.0 311.129211 462.0 319.193298 400.0 323.093597 378.0 364.187988 119.0 391.085785 999.0 391.173615 193.0 391.216187 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329047 PEPMASS=441.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 244.0554 Da; putative annotation: N/A; putative formula: C16H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329047 SCANS=7508 63.152401 42.0 73.380798 37.0 73.678001 41.0 123.008698 393.0 136.804993 45.0 138.032303 718.0 147.658493 52.0 153.055893 156.0 166.998703 176.0 182.022003 839.0 197.045502 999.0 247.994095 46.0 276.943909 56.0 280.5755 50.0 325.88089 53.0 359.099487 252.0 440.950897 58.0 441.100189 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329048 PEPMASS=262.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 85.016 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329048 SCANS=7509 71.012199 66.0 71.262604 28.0 72.9916 55.0 74.023102 64.0 79.021004 26.0 80.819801 28.0 85.027802 194.0 90.546204 28.0 94.626999 27.0 96.0438 177.0 97.028 72.0 99.007004 53.0 111.0075 37.0 112.038399 39.0 116.033897 104.0 128.513 30.0 129.017807 999.0 138.054306 47.0 140.033707 91.0 159.028595 404.0 182.044403 31.0 203.018494 62.0 207.311905 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329049 PEPMASS=605.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0422 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C7:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329049 SCANS=7510 53.966099 135.0 56.767399 155.0 57.034 482.0 58.939499 172.0 66.195297 144.0 69.574501 149.0 76.443497 164.0 84.872101 155.0 93.280403 164.0 95.924103 178.0 101.0243 293.0 109.765404 151.0 118.924698 313.0 125.097397 201.0 143.358002 188.0 166.028305 237.0 181.051804 278.0 299.166687 586.0 461.21759 999.0 515.904297 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329050 PEPMASS=294.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 99.0696 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329050 SCANS=7511 58.4408 36.0 59.012402 138.0 71.012604 65.0 80.963997 130.0 85.028503 52.0 87.007599 146.0 89.023102 252.0 91.038902 37.0 92.1353 33.0 100.038902 268.0 101.023499 162.0 108.068604 32.0 112.039398 535.0 113.023102 30.0 116.070297 723.0 119.033897 59.0 128.033707 150.0 129.017593 40.0 130.086105 209.0 132.065796 34.0 154.0495 69.0 154.062195 41.0 157.993393 45.0 159.028702 56.0 174.076706 999.0 202.071304 186.0 229.824005 33.0 294.068909 49.0 294.120514 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329051 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329051 SCANS=7512 59.0145 694.0 80.965401 163.0 82.960503 411.0 122.043602 299.0 123.045403 301.0 151.041504 999.0 211.106293 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329052 PEPMASS=185.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329052 SCANS=7513 55.019901 286.0 57.037201 262.0 59.014198 385.0 69.038902 144.0 71.013901 32.0 81.036301 35.0 83.013901 334.0 85.028198 178.0 87.0084 252.0 97.030403 152.0 99.046898 307.0 108.021599 120.0 111.009102 508.0 113.022797 369.0 123.045502 299.0 125.023399 999.0 143.033798 92.0 167.037003 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329053 PEPMASS=785.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 606.2018 Da; putative annotation: N/A; putative formula: C29H34N8OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329053 SCANS=7514 51.7094 181.0 52.139599 166.0 52.340801 182.0 54.251301 172.0 58.552299 163.0 59.0131 580.0 60.170399 173.0 62.455799 205.0 70.569504 193.0 71.013199 664.0 71.815201 193.0 73.028801 217.0 73.401901 181.0 74.898003 181.0 75.008102 494.0 78.405098 190.0 80.159798 199.0 89.023903 999.0 89.787201 180.0 94.813301 203.0 94.970703 196.0 101.0242 723.0 103.003403 744.0 104.422897 189.0 113.0243 428.0 119.034897 217.0 135.603195 208.0 168.423294 207.0 172.798492 186.0 179.056107 396.0 181.582397 196.0 190.007599 208.0 209.066696 496.0 225.376297 197.0 231.679306 195.0 238.244598 219.0 244.5961 245.0 264.126892 221.0 351.774109 222.0 431.603088 294.0 466.126801 226.0 474.497314 280.0 485.503113 209.0 750.341919 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329054 PEPMASS=721.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 542.3086 Da; putative annotation: N/A; putative formula: C41H38N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:13077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329054 SCANS=7515 51.046101 96.0 59.013199 615.0 63.872799 100.0 65.742203 96.0 71.013199 407.0 72.343697 85.0 74.688698 95.0 82.300003 103.0 85.029099 129.0 87.0084 141.0 89.024002 637.0 91.672096 109.0 96.443298 95.0 101.0242 547.0 113.024597 248.0 119.034798 173.0 121.102798 115.0 122.746902 109.0 125.0242 273.0 129.642502 105.0 133.247101 109.0 136.346893 115.0 143.035004 169.0 151.725906 106.0 159.962997 117.0 161.045395 215.0 179.056595 127.0 180.041504 104.0 235.082794 379.0 277.217499 999.0 278.220795 262.0 279.233185 168.0 280.396698 112.0 320.237213 114.0 333.645111 122.0 355.1297 121.0 397.134705 320.0 415.146515 139.0 498.3638 112.0 509.290497 113.0 634.58783 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329055 PEPMASS=765.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 586.3879 Da; putative annotation: N/A; putative formula: C36H58O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329055 SCANS=7516 57.264198 109.0 59.012798 279.0 71.012901 214.0 71.960999 125.0 72.956398 100.0 74.469498 97.0 75.542999 117.0 82.927902 101.0 89.023598 289.0 95.729897 107.0 101.023399 193.0 105.0009 112.0 109.6325 117.0 113.024498 178.0 118.8526 118.0 126.904099 146.0 128.822296 106.0 218.228195 999.0 291.195007 150.0 303.163208 208.0 554.153076 139.0 595.36499 118.0 603.388672 258.0 633.315918 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329056 PEPMASS=975.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 826.2941 Da; putative annotation: N/A; putative formula: C50H54N2O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B7:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329056 SCANS=7517 50.6092 38.0 51.933498 33.0 53.751202 33.0 59.013199 456.0 68.047203 45.0 71.013298 538.0 89.024002 999.0 97.029404 78.0 99.0084 99.0 101.024399 150.0 113.024696 130.0 119.035202 62.0 125.0243 613.0 131.035004 229.0 143.035904 45.0 149.045502 251.0 161.044998 56.0 168.042999 85.0 172.950699 44.0 183.067703 71.0 191.057404 96.0 205.834106 46.0 233.067505 297.0 261.161896 44.0 293.088287 899.0 477.160492 94.0 583.492188 47.0 650.539978 49.0 836.312012 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329057 PEPMASS=311.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329057 SCANS=7518 89.039803 12.0 91.055298 13.0 93.0345 22.0 106.042503 15.0 107.050301 52.0 117.034698 29.0 119.050301 35.0 133.029602 73.0 134.037399 359.0 134.043396 10.0 135.045197 917.0 135.051193 22.0 135.054398 19.0 146.961304 21.0 147.045197 52.0 147.918304 10.0 163.040207 35.0 174.956207 26.0 179.035004 999.0 179.044296 20.0 179.048996 17.0 202.078796 109.0 202.095703 27.0 202.100693 15.0 311.092712 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329058 PEPMASS=851.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 672.3195 Da; putative annotation: N/A; putative formula: C34H48N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329058 SCANS=7519 59.013302 807.0 62.382801 132.0 65.583504 109.0 71.013298 417.0 79.260201 139.0 79.411697 152.0 89.024101 268.0 91.735199 127.0 101.0242 343.0 113.024399 379.0 119.035004 281.0 142.393295 148.0 179.056107 308.0 179.560806 158.0 223.492004 151.0 251.259796 150.0 267.833588 155.0 364.491211 160.0 805.37323 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329059 PEPMASS=615.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bestatin (delta mass: 308.1729 Da; putative annotation: N/A; putative formula: C18H29PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Doentes:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329059 SCANS=7520 72.992897 53.0 86.024597 15.0 114.0923 194.0 115.055099 15.0 127.0765 15.0 130.087204 852.0 131.049896 57.0 133.065704 97.0 142.087204 74.0 144.102707 88.0 146.060806 19.0 153.102905 14.0 170.081696 18.0 188.093094 36.0 246.148407 23.0 263.176086 68.0 307.165985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329060 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 62.3078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S081:scan:30606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329060 SCANS=7521 183.005798 142.0 184.012497 47.0 325.185608 999.0 326.183685 126.0 381.093292 273.0 383.243988 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329061 PEPMASS=338.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 180.9948 Da; putative annotation: N/A; putative formula: C6H3N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_2243_10L_TP1_2:scan:4969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329061 SCANS=7522 64.952301 185.0 65.843498 49.0 68.262703 64.0 70.029701 157.0 74.006897 169.0 85.403198 55.0 86.024597 147.0 91.967102 53.0 100.013199 57.0 102.001801 395.0 114.019501 999.0 120.012398 109.0 124.512703 63.0 148.007294 382.0 151.9841 81.0 154.680099 53.0 158.009094 62.0 159.322693 64.0 179.979706 257.0 191.442093 50.0 245.004501 55.0 262.745392 56.0 267.010315 165.0 272.731506 56.0 295.002808 77.0 311.156006 54.0 311.644714 54.0 320.157806 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329062 PEPMASS=715.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 369.0459 Da; putative annotation: N/A; putative formula: C22H11NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_1:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329062 SCANS=7523 78.957397 498.0 96.968201 146.0 134.046097 28.0 150.979004 20.0 192.989899 11.0 211.002304 62.0 312.94751 92.0 346.054199 999.0 347.057495 73.0 429.995789 56.0 448.007385 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329063 PEPMASS=745.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 594.1196 Da; putative annotation: N/A; putative formula: C30H26O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329063 SCANS=7524 56.601002 61.0 57.0345 72.0 59.014 999.0 67.551003 61.0 68.9981 80.0 71.013901 951.0 73.029503 186.0 74.7108 64.0 83.014 99.0 85.029602 589.0 87.008797 224.0 87.574303 64.0 89.0243 379.0 89.416496 63.0 91.461502 66.0 95.014 62.0 96.960098 935.0 97.030098 91.0 101.024399 111.0 111.008499 80.0 113.024498 654.0 131.0354 121.0 140.302902 84.0 149.045807 179.0 151.061096 382.0 165.232101 79.0 169.371399 71.0 169.752197 69.0 189.040894 84.0 206.343506 80.0 283.103912 141.0 345.070801 98.0 647.204224 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329064 PEPMASS=497.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380320-01_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, (5aS,9R,9aR)- (delta mass: 35.9788 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8225:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329064 SCANS=7525 145.038696 62.0 191.034103 32.0 329.098907 14.0 403.178711 24.0 415.130005 24.0 461.222198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329065 PEPMASS=631.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 352.2282 Da; putative annotation: N/A; putative formula: C19H33N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329065 SCANS=7526 57.975498 44.0 90.034798 88.0 150.002106 176.0 174.997406 999.0 189.128494 36.0 233.119904 18.0 235.0009 672.0 271.206604 85.0 278.990692 259.0 315.197388 76.0 333.208191 49.0 351.218903 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329066 PEPMASS=395.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 26.0159 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329066 SCANS=7527 98.786102 12.0 124.016296 11.0 135.045395 19.0 149.061203 11.0 162.032501 14.0 163.039307 83.0 175.040497 17.0 177.054993 46.0 187.039505 108.0 201.055206 265.0 202.063004 256.0 203.071106 31.0 215.071304 28.0 216.080307 18.0 217.050598 13.0 217.088196 19.0 219.030594 12.0 222.405701 14.0 229.052002 14.0 230.058502 47.0 234.053101 237.0 248.069199 12.0 309.078003 20.0 319.099091 12.0 320.070587 21.0 321.114014 12.0 323.093414 14.0 324.101288 36.0 334.085205 26.0 335.092804 313.0 336.100311 85.0 337.108307 36.0 349.107605 10.0 351.123993 216.0 362.116302 23.0 365.103088 180.0 379.118988 53.0 380.126801 648.0 395.149994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329067 PEPMASS=347.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 168.1147 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329067 SCANS=7528 55.017502 43.0 57.033298 43.0 59.012501 694.0 69.847099 123.0 71.012398 543.0 72.991699 59.0 73.028 110.0 74.989601 80.0 77.120598 38.0 79.955803 54.0 83.012604 43.0 85.028 138.0 86.873199 37.0 89.023102 196.0 89.3778 37.0 93.7817 38.0 95.012398 87.0 96.779701 68.0 96.958603 66.0 101.023102 415.0 113.022903 180.0 119.033203 138.0 123.007401 127.0 136.126099 37.0 136.989502 47.0 137.246399 37.0 151.002304 232.0 152.009995 88.0 161.044098 118.0 166.025497 140.0 167.033401 67.0 167.105698 67.0 185.023407 54.0 185.117203 278.0 213.018005 107.0 241.014099 61.0 289.071594 147.0 303.086212 57.0 303.183685 56.0 315.052399 75.0 338.395691 40.0 347.078705 354.0 347.116211 115.0 347.170685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329068 PEPMASS=265.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329068 SCANS=7529 100.040802 485.0 109.030602 275.0 116.0504 999.0 130.062698 23.0 130.085999 46.0 137.0289 119.0 140.045593 48.0 142.066193 590.0 142.079803 72.0 144.081207 49.0 145.0327 146.0 147.037994 25.0 153.067993 75.0 156.076401 101.0 156.087296 202.0 168.079697 79.0 183.097397 69.0 185.106995 770.0 220.0336 644.0 220.043396 135.0 229.085297 61.0 229.096497 567.0 229.111694 31.0 235.058807 248.0 265.067413 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329069 PEPMASS=613.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_37RM_BESC-351-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run911:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329069 SCANS=7530 55.6241 12.0 90.911903 12.0 109.029404 40.0 123.0448 19.0 125.024399 574.0 132.253693 12.0 137.024597 116.0 137.034393 18.0 149.024094 16.0 151.0401 36.0 161.024399 181.0 161.060699 15.0 162.853104 13.0 163.040695 16.0 165.019608 24.0 173.0616 12.0 175.040207 25.0 177.019196 23.0 179.034607 33.0 203.070908 40.0 204.862198 12.0 205.051193 40.0 221.080597 14.0 227.072098 17.0 229.050797 16.0 245.044998 27.0 245.082306 111.0 256.036713 13.0 273.039886 25.0 287.056 146.0 289.071594 477.0 291.627197 14.0 299.056396 42.0 323.079712 25.0 339.087494 14.0 361.566498 13.0 407.077087 245.0 425.087891 386.0 451.098206 71.0 559.127197 26.0 577.134827 999.0 613.15509 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329070 PEPMASS=500.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 325.0281 Da; putative annotation: N/A; putative formula: C12H12N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329070 SCANS=7531 71.014397 42.0 75.009399 28.0 85.030197 385.0 87.009499 33.0 89.025101 15.0 95.014702 177.0 99.009697 121.0 103.004601 49.0 113.025398 822.0 115.004501 29.0 117.020302 38.0 129.020599 36.0 157.015793 13.0 160.958099 36.0 175.026505 178.0 220.042801 48.0 228.024399 55.0 246.035797 11.0 252.069305 15.0 256.019806 103.0 288.045898 26.0 291.996887 75.0 324.023285 999.0 500.057404 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329071 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methylguanine (delta mass: 125.4422 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S057:scan:11183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329071 SCANS=7532 106.027 567.0 107.028297 142.0 107.050201 72.0 113.026604 73.0 121.053101 169.0 121.059998 38.0 133.011002 473.0 149.033707 608.0 164.0578 999.0 175.024902 137.0 241.123993 53.0 283.062988 174.0 283.079102 116.0 283.089905 260.0 283.123596 318.0 285.09671 346.0 285.121613 116.0 288.016693 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329072 PEPMASS=679.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 338.116 Da; putative annotation: N/A; putative formula: C12H24N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329072 SCANS=7533 51.420101 19.0 51.427898 21.0 59.012402 224.0 61.9869 24.0 64.673798 25.0 71.008797 33.0 71.012398 383.0 73.028 61.0 74.925499 22.0 79.734901 23.0 83.012497 43.0 85.028198 58.0 87.007103 31.0 88.730202 25.0 89.023003 218.0 95.012497 35.0 97.027802 44.0 98.318001 23.0 99.0075 45.0 101.023102 414.0 113.023201 246.0 114.406197 22.0 119.033699 62.0 121.028397 43.0 125.023003 37.0 127.966202 22.0 131.0336 46.0 132.200104 23.0 143.033905 65.0 149.153 25.0 154.247299 24.0 159.028793 23.0 159.102005 110.0 161.044693 151.0 183.891205 30.0 195.065903 45.0 220.109695 28.0 221.067001 93.0 296.192108 29.0 340.095398 405.0 355.119293 999.0 658.377014 31.0 679.219727 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329073 PEPMASS=847.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 252.245 Da; putative annotation: N/A; putative formula: C17H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329073 SCANS=7534 78.959099 999.0 96.969597 176.0 152.995895 211.0 223.001404 66.0 241.011902 243.0 259.022614 15.0 267.233002 58.0 269.248596 239.0 279.233002 205.0 281.248688 56.0 297.037689 19.0 405.241394 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329074 PEPMASS=709.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 206.1302 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329074 SCANS=7535 59.012402 751.0 71.012398 612.0 72.991699 150.0 73.028099 55.0 85.028198 147.0 87.007401 69.0 89.017502 60.0 89.022903 999.0 95.048798 33.0 99.007202 43.0 99.043503 69.0 99.131302 30.0 101.023003 538.0 107.0485 41.0 113.022903 330.0 119.0336 430.0 131.033493 56.0 135.0439 288.0 135.055801 32.0 135.064896 277.0 137.022797 61.0 143.033707 39.0 147.266693 32.0 161.023499 147.0 161.044205 160.0 161.096207 44.0 161.132401 413.0 162.134903 33.0 178.620407 31.0 179.033707 81.0 179.055603 174.0 185.096405 31.0 185.133606 42.0 187.111893 772.0 197.044907 90.0 205.122696 412.0 223.038803 30.0 229.122101 44.0 231.102203 91.0 240.022995 30.0 247.132507 43.0 249.111801 166.0 254.181793 31.0 285.041901 55.0 297.118988 501.0 408.820892 38.0 529.229614 175.0 550.303284 36.0 589.417175 35.0 624.169189 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329075 PEPMASS=793.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 600.329 Da; putative annotation: N/A; putative formula: C28H49N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329075 SCANS=7536 57.0331 31.0 58.004601 18.0 59.012501 290.0 69.032898 12.0 71.012398 224.0 72.991699 999.0 73.028099 110.0 75.007301 201.0 84.020203 17.0 85.023003 15.0 85.028099 401.0 87.007301 24.0 89.023003 228.0 91.802299 28.0 95.012398 79.0 99.007202 55.0 101.023102 174.0 102.995598 23.0 103.002296 428.0 103.018303 12.0 113.014999 23.0 113.023003 937.0 113.031097 20.0 114.026497 22.0 115.002197 18.0 116.927101 18.0 117.017799 17.0 120.7173 12.0 129.018097 64.0 130.997299 238.0 131.033905 119.0 133.013 94.0 135.044098 45.0 139.001404 13.0 157.012497 58.0 161.023193 16.0 163.023605 28.0 175.023499 112.0 178.008499 12.0 179.033798 30.0 193.016602 25.0 193.034393 532.0 205.034607 13.0 423.328888 19.0 485.328491 96.0 607.843811 14.0 661.359985 134.0 662.360474 28.0 717.35199 17.0 736.942017 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329076 PEPMASS=575.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 394.1415 Da; putative annotation: N/A; putative formula: C23H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329076 SCANS=7537 83.013802 57.0 93.0345 87.0 94.037903 18.0 124.016602 31.0 138.032303 11.0 139.040207 24.0 152.011597 90.0 153.014893 25.0 165.019394 40.0 166.027206 287.0 167.030594 99.0 178.0271 24.0 181.050598 999.0 181.059204 13.0 181.065094 15.0 182.054001 398.0 189.055801 13.0 193.050598 138.0 194.054092 69.0 202.078796 46.0 254.058105 15.0 255.061798 15.0 269.082001 12.0 270.08551 12.0 287.092499 634.0 288.095886 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329077 PEPMASS=1259.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 918.2845 Da; putative annotation: N/A; putative formula: C54H52N2O4P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329077 SCANS=7538 71.012398 195.0 71.048698 15.0 73.028 12.0 83.012299 14.0 85.028099 25.0 87.007301 199.0 89.022903 472.0 95.012398 11.0 99.043701 232.0 101.023003 241.0 113.023003 173.0 119.0336 230.0 125.023003 86.0 131.033905 33.0 143.033707 78.0 149.044205 21.0 161.044495 67.0 179.055206 254.0 341.108887 999.0 429.123413 13.0 441.161591 34.0 485.151398 377.0 629.192871 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329078 PEPMASS=489.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid (delta mass: 154.0271 Da; putative annotation: N/A; putative formula: C2H3N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:4203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329078 SCANS=7539 83.012199 174.0 87.285599 19.0 87.9823 17.0 88.003799 18.0 89.617699 16.0 98.023399 38.0 106.698097 17.0 124.0158 29.0 128.033905 20.0 138.018204 17.0 139.026306 59.0 140.033997 529.0 140.044601 29.0 149.023804 27.0 166.049896 26.0 180.065598 648.0 184.076004 156.0 190.050095 285.0 198.092896 73.0 205.074493 41.0 206.080902 94.0 264.102905 110.0 293.130096 26.0 300.836792 18.0 308.094299 64.0 323.143005 26.0 329.621796 20.0 335.140411 999.0 346.097809 20.0 349.116302 19.0 361.119202 97.0 363.135498 38.0 364.141113 79.0 365.150696 403.0 445.178802 90.0 489.169006 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329079 PEPMASS=1011.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl hexopyranosiduronic acid (delta mass: 506.104 Da; putative annotation: N/A; putative formula: C30H23N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-3-444-4c-S_IR02_rerun_204:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329079 SCANS=7540 71.012299 26.0 75.007202 14.0 85.028 74.0 87.007202 11.0 95.012398 31.0 99.007103 33.0 100.7621 20.0 103.002296 10.0 113.022903 137.0 115.002296 11.0 117.017899 13.0 175.023895 58.0 299.019287 51.0 314.043213 170.0 329.066406 696.0 505.098785 999.0 1011.205017 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329080 PEPMASS=273.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 79.9638 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329080 SCANS=7541 59.013 15.0 79.956497 175.0 80.964401 42.0 92.995003 11.0 96.959198 116.0 97.028702 14.0 109.028503 24.0 133.028793 35.0 149.060196 19.0 151.039093 37.0 175.039597 45.0 193.0504 999.0 193.067596 37.0 215.056702 12.0 216.060699 13.0 229.064499 10.0 229.098297 29.0 255.113098 12.0 273.007599 96.0 273.038788 20.0 273.080505 102.0 273.121002 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329081 PEPMASS=110.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 42.9947 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:7982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329081 SCANS=7542 64.0047 160.0 65.0075 40.0 65.013702 189.0 65.999901 149.0 66.008904 272.0 66.017403 312.0 67.028198 999.0 68.013802 427.0 68.024399 331.0 68.0355 276.0 68.996803 28.0 69.016098 111.0 76.969398 235.0 82.0308 106.0 83.024597 335.0 95.0476 33.0 109.9991 228.0 110.023499 263.0 110.033401 561.0 110.072304 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329082 PEPMASS=160.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.9735 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC07_Hilic_neg:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329082 SCANS=7543 61.990501 135.0 65.0158 115.0 66.0 134.0 66.010597 109.0 67.025803 37.0 67.031403 49.0 77.015099 118.0 81.042 67.0 82.041496 41.0 88.041801 21.0 89.013199 28.0 90.010201 156.0 91.031097 235.0 92.011902 29.0 92.0261 14.0 100.925797 120.0 103.033401 61.0 105.013199 46.0 105.044502 38.0 106.039497 169.0 116.034798 177.0 117.929703 138.0 119.028603 155.0 120.0233 98.0 120.035004 197.0 130.038696 34.0 133.017593 86.0 133.047302 999.0 160.032196 66.0 160.048096 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329083 PEPMASS=445.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ser (delta mass: 228.0752 Da; putative annotation: N/A; putative formula: C2H12N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:3122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329083 SCANS=7544 74.022797 101.0 74.023399 185.0 74.024002 261.0 74.024597 220.0 74.0252 128.0 125.072197 41.0 126.090599 48.0 126.091904 53.0 126.093201 41.0 130.086502 47.0 130.087906 46.0 139.084396 42.0 139.085999 62.0 139.087494 65.0 139.089096 49.0 143.114899 54.0 143.116501 112.0 143.118103 168.0 143.119705 151.0 143.121399 67.0 149.674103 41.0 155.1147 55.0 155.116501 131.0 155.118393 185.0 155.120193 161.0 155.121994 97.0 164.697601 41.0 169.097504 48.0 173.089294 64.0 173.091507 146.0 173.093704 171.0 173.095795 115.0 173.098007 56.0 187.101593 42.0 187.104004 133.0 187.1064 240.0 187.108902 321.0 187.111298 255.0 187.113693 145.0 187.116196 42.0 217.109604 113.0 217.112701 383.0 217.115707 710.0 217.118698 999.0 217.121796 859.0 217.124802 522.0 217.127808 207.0 217.130905 57.0 393.597504 45.0 393.604889 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329084 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 69.9901 Da; putative annotation: N/A; putative formula: H-2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329084 SCANS=7545 65.0028 18.0 97.029297 19.0 120.996498 51.0 121.029602 15.0 123.009201 15.0 124.016602 204.0 139.040207 31.0 152.011597 526.0 165.019501 58.0 166.026505 10.0 173.060501 53.0 184.001205 14.0 210.068893 99.0 237.055893 50.0 238.063705 114.0 242.057297 10.0 253.087204 94.0 256.073486 19.0 270.053101 10.0 271.097809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329085 PEPMASS=621.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 442.3445 Da; putative annotation: N/A; putative formula: C29H46O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329085 SCANS=7546 52.823399 43.0 59.009701 72.0 59.012402 999.0 59.036598 45.0 60.711201 49.0 66.031403 60.0 69.778999 49.0 71.0093 56.0 71.012398 621.0 72.991699 71.0 78.957497 107.0 80.100403 50.0 80.144997 56.0 85.028 72.0 85.441399 52.0 89.023003 562.0 94.2855 52.0 95.012497 80.0 101.022697 489.0 113.023003 239.0 119.033302 163.0 151.075302 398.0 169.121597 62.0 187.096405 83.0 208.533295 56.0 218.060806 60.0 218.3461 54.0 249.023499 59.0 249.049103 61.0 251.932602 58.0 253.216904 76.0 291.270111 113.0 339.199707 130.0 341.197906 75.0 441.337097 883.0 490.906189 65.0 523.993713 57.0 579.435181 63.0 621.401611 697.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329086 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.11 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329086 SCANS=7547 58.005199 21.0 59.013199 149.0 59.682598 11.0 65.009804 11.0 71.013298 203.0 77.976501 11.0 85.029198 26.0 87.0084 33.0 89.024101 373.0 101.024399 223.0 113.024498 132.0 119.035103 184.0 119.050003 109.0 120.527496 12.0 131.035202 43.0 137.061203 15.0 143.034805 26.0 149.045502 18.0 161.045502 62.0 163.0242 12.0 179.056595 122.0 221.066498 40.0 231.436996 12.0 292.365295 13.0 299.113403 999.0 461.167297 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329087 PEPMASS=569.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentalenolactone O (delta mass: 276.1001 Da; putative annotation: Pentalenolactone O; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:3843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329087 SCANS=7548 54.982201 31.0 99.577499 34.0 103.002899 150.0 113.755898 38.0 135.080505 45.0 145.101593 153.0 147.117706 51.0 160.669693 38.0 187.112503 83.0 209.364304 39.0 219.101593 163.0 225.031799 84.0 228.562103 38.0 231.102798 76.0 249.113007 253.0 293.10321 999.0 294.105804 115.0 326.1716 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329088 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0529 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329088 SCANS=7549 71.011803 306.0 71.012398 423.0 71.013 355.0 71.013496 212.0 89.021599 323.0 89.0224 552.0 89.023201 692.0 89.024002 515.0 89.024803 287.0 101.020798 260.0 101.021797 497.0 101.022797 714.0 101.023697 618.0 101.024696 374.0 113.020599 228.0 113.021698 448.0 113.022903 661.0 113.024002 602.0 113.0252 370.0 119.031799 226.0 119.032997 363.0 119.034302 382.0 119.0355 248.0 143.032898 249.0 143.0345 266.0 143.036102 178.0 161.040298 242.0 161.042206 491.0 161.044205 744.0 161.046097 706.0 161.048004 438.0 161.050003 189.0 179.050003 354.0 179.052307 684.0 179.054504 999.0 179.056793 896.0 179.059097 551.0 179.061401 235.0 221.062805 249.0 221.065903 323.0 221.069 251.0 341.0961 211.0 341.102112 380.0 341.108093 503.0 341.114105 390.0 341.119995 222.0 383.11911 196.0 503.153015 280.0 503.163696 320.0 503.174408 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329089 PEPMASS=407.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 72.0215 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_mock_neg_MSMS:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329089 SCANS=7550 51.629799 12.0 55.0182 22.0 57.033901 35.0 57.107399 12.0 59.0117 21.0 59.013199 589.0 60.176601 11.0 71.011398 27.0 71.013397 987.0 71.014999 15.0 73.029099 306.0 81.339203 12.0 83.013603 49.0 83.4571 12.0 85.029297 269.0 87.008598 40.0 89.0215 25.0 89.0243 445.0 92.0392 35.0 95.013901 79.0 99.008797 123.0 99.044998 12.0 101.024399 845.0 101.330399 11.0 106.647903 12.0 113.024498 577.0 119.035004 203.0 122.118202 11.0 122.357903 11.0 124.716499 13.0 125.024399 31.0 129.019394 21.0 131.035004 23.0 134.505997 11.0 143.035004 93.0 149.045395 19.0 158.390503 12.0 159.029999 95.0 161.045502 999.0 161.096207 12.0 173.298401 13.0 179.056305 59.0 197.011795 14.0 227.184692 14.0 245.139404 28.0 268.155396 14.0 284.493195 14.0 309.118195 17.0 318.809601 14.0 407.192505 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329090 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run50:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329090 SCANS=7551 58.005501 21.0 59.013199 139.0 71.013298 306.0 72.992699 27.0 73.028999 75.0 83.013397 14.0 85.029099 77.0 87.008698 12.0 89.0242 211.0 95.013702 14.0 99.008598 38.0 101.024399 245.0 103.0401 56.0 113.024399 151.0 119.034897 117.0 131.034897 492.0 143.035004 20.0 159.029694 16.0 161.045502 145.0 220.146805 16.0 221.154495 38.0 235.081696 10.0 236.105392 56.0 293.087799 999.0 293.177307 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329091 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-LYXOSE (delta mass: 176.0689 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep3:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329091 SCANS=7552 59.013302 999.0 71.013298 576.0 72.9925 93.0 73.0289 258.0 75.008202 51.0 78.958397 135.0 80.9645 153.0 83.0131 109.0 85.028702 258.0 86.0243 30.0 87.008003 252.0 89.023697 514.0 95.013 49.0 96.959198 47.0 96.968697 42.0 97.028702 48.0 99.007797 55.0 101.023499 679.0 101.940002 36.0 109.028603 30.0 111.044403 29.0 113.023598 302.0 119.034103 135.0 125.023598 64.0 125.872498 37.0 127.039299 37.0 129.0186 52.0 129.055099 56.0 131.034103 75.0 139.039398 34.0 143.034195 86.0 146.882904 75.0 149.0448 46.0 161.0448 141.0 163.060501 327.0 178.271393 74.0 179.055496 47.0 190.872406 55.0 191.055298 63.0 193.070602 365.0 213.004105 46.0 263.101288 38.0 279.108307 34.0 279.143494 28.0 281.076202 35.0 281.1138 46.0 325.032013 33.0 325.052887 39.0 325.069489 69.0 325.112 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329092 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.213 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329092 SCANS=7553 59.012402 691.0 60.272499 317.0 61.510399 348.0 67.793999 346.0 71.012299 999.0 81.6399 370.0 88.231903 356.0 89.022903 760.0 91.563599 445.0 96.959099 538.0 101.022903 514.0 113.023102 547.0 119.033203 449.0 132.504593 386.0 136.228699 427.0 143.033997 551.0 179.055206 523.0 383.120392 639.0 400.178009 463.0 523.913025 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329093 PEPMASS=287.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:2573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329093 SCANS=7554 55.018501 21.0 57.034199 36.0 59.013599 145.0 60.1595 14.0 71.013702 71.0 72.992897 20.0 75.008499 46.0 83.013702 148.0 85.029404 320.0 87.008598 55.0 89.0242 50.0 92.066597 20.0 95.013702 125.0 99.008698 122.0 99.884399 15.0 103.003601 66.0 111.008698 999.0 113.016296 17.0 113.024399 831.0 115.003601 34.0 117.019699 85.0 128.035294 19.0 129.019104 72.0 130.040604 17.0 157.013702 17.0 167.034698 25.0 171.0784 22.0 172.080994 33.0 175.024597 112.0 229.604797 14.0 287.041595 69.0 287.075104 18.0 287.108795 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329094 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329094 SCANS=7555 57.034302 32.0 59.013599 132.0 71.013702 85.0 72.992897 81.0 75.008499 80.0 75.012703 22.0 85.029503 250.0 87.0084 34.0 89.024399 56.0 95.013802 102.0 96.009102 37.0 99.008698 77.0 103.0037 103.0 109.029404 67.0 113.024399 999.0 113.035797 46.0 114.056 217.0 115.003502 32.0 117.019096 67.0 117.0709 71.0 125.024696 47.0 129.019302 41.0 131.035904 32.0 131.046295 52.0 135.045105 110.0 135.081604 528.0 135.153198 21.0 150.031204 25.0 157.014603 42.0 161.0961 91.0 165.055496 159.0 175.024796 280.0 179.071198 131.0 179.107101 91.0 193.0354 363.0 205.0504 36.0 216.981995 24.0 223.061401 131.0 223.097397 142.0 267.098206 37.0 279.153595 25.0 284.125793 25.0 284.162292 40.0 319.082886 141.0 320.162903 31.0 364.151886 191.0 381.178314 138.0 399.039795 328.0 399.09259 115.0 399.172089 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329095 PEPMASS=374.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.0917 Da; putative annotation: N/A; putative formula: C13H14NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329095 SCANS=7556 59.0135 153.0 60.8671 74.0 67.365402 77.0 69.253403 84.0 70.07 79.0 75.008797 117.0 85.029198 310.0 86.0326 91.0 87.913399 79.0 94.677399 81.0 95.014 174.0 104.356796 96.0 105.433098 74.0 113.024498 999.0 114.027901 396.0 142.282394 91.0 147.031601 91.0 153.092407 321.0 154.095398 440.0 175.024796 171.0 176.028198 134.0 176.913605 86.0 193.035599 129.0 195.063202 109.0 197.082596 193.0 198.085693 280.0 207.568405 82.0 374.114594 155.0 374.157104 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329096 PEPMASS=815.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.3895 Da; putative annotation: N/A; putative formula: C37H56N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329096 SCANS=7557 58.004799 35.0 59.0098 31.0 59.0126 294.0 67.726997 115.0 67.731102 44.0 71.012604 317.0 73.028397 54.0 82.937599 22.0 83.012604 48.0 85.028297 45.0 87.007401 62.0 89.023102 615.0 95.0121 43.0 97.028198 48.0 100.846901 22.0 101.023201 493.0 113.023399 213.0 119.033897 384.0 131.034103 65.0 133.688995 23.0 143.033707 122.0 149.044403 25.0 150.776901 23.0 161.044495 236.0 179.055298 239.0 207.464996 24.0 221.066803 68.0 239.360703 24.0 244.316406 29.0 260.277008 26.0 301.796387 27.0 396.3302 26.0 461.482605 32.0 607.384094 109.0 769.43927 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329097 PEPMASS=1576.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385134-01![(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 941.1069 Da; putative annotation: N/A; putative formula: C50H39NO6S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_GE5_01_3044:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329097 SCANS=7558 93.735497 18.0 93.877197 18.0 95.0075 23.0 123.005302 61.0 125.025101 112.0 126.0392 19.0 139.006195 28.0 140.011597 20.0 141.017395 19.0 149.022598 17.0 151.001495 22.0 166.998795 80.0 168.005005 91.0 169.011703 767.0 170.014603 71.0 179.029694 25.0 207.026703 20.0 211.018402 50.0 221.048599 38.0 234.019608 22.0 235.020905 61.0 237.034103 21.0 270.061493 22.0 271.038696 19.0 277.035492 53.0 279.050507 98.0 295.045593 101.0 296.048615 69.0 297.059204 35.0 313.056885 336.0 314.052612 38.0 403.074097 30.0 421.076294 51.0 447.053314 90.0 449.074585 104.0 450.074799 25.0 465.065186 571.0 466.06369 54.0 467.087311 22.0 573.079407 40.0 617.077087 413.0 618.084473 96.0 619.083923 47.0 635.082214 82.0 636.096008 20.0 638.102417 19.0 787.100525 999.0 788.1026 407.0 789.109985 162.0 790.114319 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329098 PEPMASS=1200.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380356-01![2-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 275.1036 Da; putative annotation: N/A; putative formula: C10H18N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3061:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329098 SCANS=7559 85.0252 11.0 99.016502 14.0 101.0214 12.0 117.035004 26.0 119.054398 21.0 120.039299 18.0 124.017799 13.0 125.0187 12.0 127.039001 10.0 143.035599 11.0 144.9561 12.0 145.028397 999.0 161.057297 11.0 163.038406 168.0 205.053299 16.0 205.083603 27.0 212.0961 11.0 227.036896 10.0 227.069702 11.0 231.086395 23.0 233.079697 38.0 234.080505 18.0 235.0616 32.0 260.066406 12.0 277.068604 70.0 278.075104 16.0 289.069611 10.0 323.088593 12.0 371.883392 11.0 496.21701 15.0 633.21637 20.0 779.258911 123.0 780.266602 54.0 925.299011 473.0 926.301025 109.0 926.380676 12.0 931.14978 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329099 PEPMASS=581.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0293 Da; putative annotation: N/A; putative formula: C7H14N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:9817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329099 SCANS=7560 50.641399 81.0 53.330601 76.0 59.0131 101.0 59.463299 89.0 63.523102 91.0 74.939201 82.0 77.998901 95.0 81.658501 100.0 82.901299 95.0 83.049797 219.0 89.024101 115.0 101.0243 128.0 107.872902 88.0 109.029297 99.0 112.638802 94.0 117.783096 96.0 118.330704 87.0 125.024696 135.0 127.001099 495.0 128.148407 88.0 135.029999 202.0 150.941406 97.0 160.483994 102.0 167.110001 103.0 169.014404 357.0 178.825104 103.0 189.092194 964.0 190.095505 152.0 194.988098 146.0 198.591797 98.0 211.074097 593.0 295.133911 423.0 296.136993 167.0 300.999115 152.0 317.115112 999.0 318.118988 249.0 363.122101 120.0 527.463928 109.0 551.7724 118.0 557.451599 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329100 PEPMASS=324.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 94.9945 Da; putative annotation: N/A; putative formula: C3HN3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329100 SCANS=7561 78.958 999.0 96.968803 671.0 111.017403 119.0 111.027901 44.0 112.022499 132.0 138.973999 98.0 150.9758 26.0 151.974594 51.0 211.004501 272.0 212.001801 166.0 281.02771 70.0 324.021912 353.0 324.039886 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329101 PEPMASS=302.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 152.9881 Da; putative annotation: N/A; putative formula: C6H3NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329101 SCANS=7562 50.353298 21.0 52.760101 23.0 59.012798 451.0 61.987099 22.0 66.659897 29.0 71.012802 302.0 73.028397 27.0 74.023903 53.0 84.525101 24.0 85.028603 26.0 87.007698 64.0 88.039398 87.0 89.023399 999.0 90.226799 23.0 94.028801 43.0 95.528702 21.0 99.924896 64.0 100.932701 32.0 101.0233 42.0 106.752403 22.0 109.028603 96.0 113.023399 88.0 115.9198 100.0 116.927299 37.0 128.042297 28.0 130.086197 64.0 130.655304 24.0 131.034103 196.0 149.044693 430.0 152.107407 85.0 156.065994 51.0 156.102493 87.0 158.081696 144.0 170.117706 28.0 171.969498 28.0 180.064697 31.0 184.097504 29.0 200.092407 65.0 214.107803 46.0 244.102493 35.0 266.013611 28.0 272.128601 41.0 302.033997 51.0 302.097595 51.0 302.130707 42.0 302.164703 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329102 PEPMASS=647.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 498.1569 Da; putative annotation: N/A; putative formula: C24H34O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329102 SCANS=7563 53.759701 385.0 58.207001 394.0 59.012901 512.0 71.012901 732.0 85.027901 422.0 85.423103 384.0 89.023399 955.0 101.022903 457.0 113.023201 846.0 128.0345 809.0 131.033905 999.0 149.044601 617.0 200.777893 404.0 265.225098 467.0 306.195099 842.0 323.09671 463.0 421.009399 446.0 455.137604 538.0 532.535889 468.0 617.281494 426.0 647.200195 985.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329103 PEPMASS=703.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 376.2097 Da; putative annotation: N/A; putative formula: C18H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:11641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329103 SCANS=7564 52.150002 18.0 52.5816 16.0 52.909401 21.0 53.001999 19.0 53.6959 19.0 57.416599 22.0 57.658501 18.0 59.013 25.0 59.159599 20.0 60.1637 20.0 61.930801 19.0 62.455299 20.0 82.416603 22.0 83.049797 252.0 87.0084 25.0 89.0242 23.0 90.6007 27.0 91.730003 26.0 91.914398 69.0 109.029404 74.0 109.220001 21.0 112.985497 54.0 121.029404 304.0 132.208298 23.0 137.024796 26.0 143.994202 25.0 147.044998 104.0 169.013702 27.0 174.274307 20.0 179.071304 80.0 184.2444 24.0 188.290298 24.0 205.086807 775.0 206.090195 114.0 213.149399 52.0 227.165497 33.0 258.712585 22.0 327.123596 999.0 328.126587 225.0 378.007507 27.0 435.180298 25.0 542.454285 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329104 PEPMASS=741.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 414.2247 Da; putative annotation: N/A; putative formula: C26H30N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:11782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329104 SCANS=7565 50.6805 20.0 50.681702 18.0 52.522099 19.0 53.415901 21.0 55.589199 20.0 55.7159 19.0 56.793201 23.0 56.910801 19.0 57.033901 24.0 59.013199 21.0 63.830101 21.0 64.816399 23.0 65.967903 21.0 68.864197 21.0 70.694504 22.0 75.226601 24.0 75.301697 25.0 79.519501 24.0 83.049896 235.0 90.439697 25.0 97.148804 24.0 103.012299 25.0 109.029503 80.0 121.029503 356.0 127.852203 20.0 136.121094 24.0 142.128998 29.0 145.604797 25.0 145.874496 25.0 146.760803 23.0 147.045303 80.0 156.509506 27.0 169.014893 23.0 169.174698 28.0 179.071503 92.0 182.365906 28.0 184.3013 24.0 205.087006 735.0 206.090302 79.0 217.086899 28.0 224.229401 28.0 227.804092 26.0 233.636307 27.0 251.165298 72.0 327.123901 999.0 328.127106 204.0 339.129486 25.0 526.588501 27.0 578.222717 25.0 667.323181 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329105 PEPMASS=715.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 540.1988 Da; putative annotation: N/A; putative formula: C21H36N2O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Fa:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329105 SCANS=7566 57.034 27.0 59.013199 137.0 71.013298 58.0 72.9925 14.0 75.008202 110.0 85.029099 373.0 87.0084 42.0 89.023903 22.0 95.013603 159.0 99.008598 150.0 103.003601 68.0 113.024498 999.0 114.027603 27.0 115.003502 30.0 117.019402 68.0 119.049896 27.0 121.029503 84.0 121.065903 49.0 129.019302 57.0 135.045197 21.0 157.014297 25.0 175.024796 254.0 201.023193 20.0 241.087204 151.0 297.0979 149.0 417.11911 350.0 418.122192 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329106 PEPMASS=434.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 241.1103 Da; putative annotation: N/A; putative formula: C15H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329106 SCANS=7567 57.033798 10.0 59.013199 699.0 71.013199 154.0 72.992599 317.0 73.028999 101.0 75.008102 35.0 79.956902 117.0 85.029099 265.0 87.008202 30.0 89.024101 151.0 93.034302 107.0 95.013397 58.0 96.9599 40.0 99.008698 49.0 101.0243 137.0 103.0037 174.0 106.981102 27.0 113.024498 630.0 116.0177 14.0 124.007301 85.0 129.019302 33.0 131.035004 149.0 133.014496 47.0 135.082001 14.0 137.024597 28.0 141.055893 71.0 150.056 618.0 151.059601 26.0 157.014099 46.0 165.056 63.0 166.057999 10.0 175.024994 77.0 177.092499 27.0 178.018494 16.0 179.071503 13.0 193.0354 686.0 194.045807 876.0 195.049393 42.0 195.102707 419.0 196.106201 15.0 218.049301 12.0 219.057098 160.0 219.559097 28.0 220.065002 830.0 239.092697 999.0 240.095993 49.0 241.0858 61.0 259.099091 11.0 273.170502 16.0 434.151215 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329107 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Nitroso-8-quinolinol (delta mass: 82.1968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:9478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329107 SCANS=7568 167.246002 447.0 173.035294 277.0 196.366302 470.0 197.262405 469.0 225.218506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329108 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 259.0698 Da; putative annotation: N/A; putative formula: C11H17NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329108 SCANS=7569 56.787701 112.0 59.0126 798.0 69.033096 240.0 70.068802 162.0 70.072304 557.0 71.012398 561.0 74.0233 152.0 81.033401 130.0 85.028099 228.0 86.198799 118.0 89.023201 278.0 96.779198 194.0 101.023399 214.0 103.719704 120.0 111.0075 284.0 113.0233 142.0 118.024696 134.0 118.049797 249.0 119.032898 183.0 139.002396 999.0 141.017395 176.0 152.033905 262.0 179.054794 287.0 196.060806 239.0 275.307709 162.0 308.7677 123.0 309.056091 132.0 334.869812 130.0 358.118286 154.0 376.08429 187.0 376.126495 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329109 PEPMASS=1179.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347719-02_C32H46O10_1H-Benz[e]indene-6,7-diacetic acid, 3-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-alpha~7~,alpha~7~,3a,5a,9b-pentamethyl-5-oxo- (delta mass: 590.3038 Da; putative annotation: N/A; putative formula: C31H48N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8203:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329109 SCANS=7570 111.0811 15.0 120.058502 31.0 135.081299 664.0 136.084305 24.0 137.060303 19.0 153.0914 25.0 177.090195 11.0 179.070908 12.0 213.112701 20.0 287.202789 30.0 331.191406 153.0 332.195801 18.0 391.212708 14.0 441.299286 12.0 467.282288 48.0 485.290497 77.0 486.293701 12.0 509.291595 49.0 527.30249 45.0 528.303284 12.0 543.29657 39.0 544.30011 13.0 545.312195 29.0 587.286804 78.0 588.289917 26.0 589.302673 999.0 590.305908 228.0 591.305725 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329110 PEPMASS=762.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE-P(18:0_16:0) - (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 60.0229 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S03:scan:3602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329110 SCANS=7571 59.013901 11.0 78.958702 42.0 152.996002 11.0 168.043503 17.0 224.069 10.0 239.2388 15.0 255.233398 999.0 256.236389 56.0 283.269104 27.0 300.964203 33.0 327.233185 33.0 446.303406 24.0 464.315002 50.0 702.545715 313.0 703.549683 53.0 761.707886 17.0 762.546082 85.0 762.712219 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329111 PEPMASS=704.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100618 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose (delta mass: 97.9657 Da; putative annotation: N/A; putative formula: C4H2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:5432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329111 SCANS=7572 78.9589 461.0 84.324699 171.0 112.9067 201.0 140.722397 167.0 158.925507 293.0 212.518295 210.0 238.792892 207.0 248.248596 190.0 272.957886 242.0 282.036407 320.0 300.041199 356.0 384.981506 268.0 402.991913 269.0 606.069824 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329112 PEPMASS=525.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 376.173 Da; putative annotation: N/A; putative formula: C17H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:10241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329112 SCANS=7573 52.950802 72.0 53.379299 65.0 55.361099 61.0 56.7047 63.0 59.013199 338.0 59.577 61.0 62.1203 62.0 71.0131 399.0 89.024002 912.0 91.9133 147.0 93.641098 69.0 98.523499 83.0 101.024002 426.0 112.985802 81.0 113.0243 119.0 118.717003 73.0 119.035004 85.0 120.506104 69.0 125.0242 77.0 127.435303 72.0 131.034698 755.0 141.363205 76.0 141.598602 75.0 149.045303 999.0 169.014496 261.0 191.055893 471.0 193.919006 100.0 258.904999 88.0 268.127106 83.0 304.873505 92.0 326.437103 93.0 358.555206 76.0 397.823608 84.0 422.016998 77.0 434.077087 83.0 465.322906 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329113 PEPMASS=507.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 358.1991 Da; putative annotation: N/A; putative formula: C18H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329113 SCANS=7574 54.004101 152.0 59.0131 575.0 62.9842 148.0 63.442799 137.0 66.394302 165.0 70.783401 152.0 71.013397 363.0 76.343002 158.0 84.2696 186.0 84.392502 184.0 87.574501 160.0 88.010002 208.0 89.0243 999.0 100.045898 158.0 101.0243 628.0 101.348701 150.0 113.024399 338.0 119.034897 247.0 131.034897 894.0 137.326508 155.0 148.548401 171.0 149.045395 398.0 173.361893 156.0 174.9561 490.0 179.056595 177.0 191.055893 189.0 193.909897 218.0 296.137909 195.0 304.914398 320.0 312.248901 169.0 333.079102 177.0 385.581604 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329114 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 113.9625 Da; putative annotation: N/A; putative formula: C2H-1N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329114 SCANS=7575 58.028599 12.0 61.989799 12.0 79.955704 49.0 80.9617 63.0 94.025902 12.0 106.025299 12.0 110.025902 18.0 134.0224 50.0 138.016602 29.0 139.025604 23.0 144.042892 18.0 147.030197 23.0 153.039398 12.0 160.040695 36.0 161.0504 12.0 161.566193 12.0 162.054306 999.0 179.021698 18.0 180.029099 18.0 181.033707 170.0 181.156601 12.0 194.049698 23.0 196.059601 99.0 242.019104 29.0 276.177307 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329115 PEPMASS=377.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 208.1459 Da; putative annotation: N/A; putative formula: C13H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329115 SCANS=7576 57.033199 19.0 59.897202 11.0 71.880203 11.0 80.156998 11.0 80.963303 13.0 83.0485 14.0 87.007401 14.0 87.0439 20.0 87.151901 17.0 91.801003 15.0 109.028198 28.0 109.0644 13.0 119.048897 45.0 121.736801 16.0 123.0438 313.0 125.0233 13.0 127.075203 18.0 135.043594 21.0 149.023102 92.0 150.031006 126.0 151.038895 999.0 151.074905 37.0 151.987198 15.0 163.0755 51.0 165.091003 23.0 181.050003 28.0 181.298203 16.0 181.765305 15.0 185.058502 13.0 191.070694 85.0 193.122406 20.0 203.106796 16.0 207.102203 51.0 261.186615 18.0 287.164703 45.0 289.143494 21.0 305.177094 18.0 315.1604 16.0 329.020294 14.0 333.07489 17.0 333.208588 26.0 334.139801 15.0 359.187195 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329116 PEPMASS=574.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 254.1514 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329116 SCANS=7577 126.090797 18.0 130.086105 46.0 161.095505 15.0 163.111694 702.0 191.106506 20.0 209.153702 17.0 276.196198 54.0 320.186615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329117 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 28.0034 Da; putative annotation: N/A; putative formula: N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329117 SCANS=7578 99.299599 15.0 107.049301 42.0 108.460197 15.0 117.033897 17.0 121.028603 15.0 131.049301 35.0 133.029297 19.0 133.052505 35.0 133.064407 33.0 134.036606 54.0 134.060501 138.0 135.044205 44.0 149.060303 91.0 159.044998 17.0 159.923203 22.0 160.911499 16.0 162.644806 15.0 175.918106 89.0 176.071198 716.0 177.055206 999.0 177.933105 36.0 179.674698 16.0 186.055496 173.0 187.039597 31.0 188.0354 26.0 192.928802 17.0 193.928101 199.0 194.925507 26.0 204.047394 15.0 204.066696 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329118 PEPMASS=619.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 444.3282 Da; putative annotation: N/A; putative formula: C26H52O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_6:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329118 SCANS=7579 57.033401 16.0 59.012798 83.0 62.181702 11.0 68.815102 27.0 68.994499 21.0 71.012802 93.0 72.991997 19.0 73.028099 11.0 75.007698 210.0 80.964104 14.0 85.028397 255.0 87.0075 64.0 87.0439 17.0 89.023399 41.0 95.012703 79.0 99.007698 153.0 101.023499 10.0 103.002403 59.0 111.007301 14.0 112.984497 71.0 113.003197 12.0 113.0233 722.0 114.026802 18.0 114.054604 70.0 115.002403 39.0 117.018402 89.0 129.018707 57.0 149.059692 349.0 150.062698 15.0 154.833496 11.0 155.081802 11.0 157.013199 28.0 169.061798 15.0 175.023895 201.0 176.026993 12.0 217.082108 94.0 241.974594 10.0 242.117706 20.0 295.227386 14.0 355.265198 17.0 414.979309 16.0 428.293304 31.0 434.987488 14.0 443.315186 212.0 444.321503 20.0 601.338379 31.0 618.335876 20.0 619.350525 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329119 PEPMASS=924.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 613.2448 Da; putative annotation: N/A; putative formula: C25H40N7O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329119 SCANS=7580 51.9403 11.0 53.4142 11.0 59.013199 15.0 61.509998 12.0 68.878799 11.0 71.013298 15.0 81.931602 11.0 82.857597 12.0 83.049797 118.0 84.0532 19.0 86.023499 12.0 88.706001 12.0 89.023903 17.0 90.574303 12.0 91.913498 26.0 93.034203 35.0 96.100601 12.0 109.029404 28.0 116.202904 13.0 121.029404 154.0 122.0327 14.0 130.954407 13.0 140.712708 11.0 147.724396 13.0 151.777802 13.0 167.111801 13.0 173.234604 13.0 189.091995 37.0 193.905197 12.0 205.086807 308.0 206.090195 61.0 223.8797 13.0 229.361694 13.0 240.950195 14.0 244.0616 16.0 285.702911 13.0 300.999207 35.0 311.109497 16.0 311.114288 12.0 311.128693 999.0 312.132111 314.0 313.135315 26.0 461.182709 19.0 463.640411 12.0 564.388 14.0 706.966919 17.0 730.161499 14.0 741.795471 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329120 PEPMASS=1005.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380901-01_C23H24O10S_ (delta mass: 514.0844 Da; putative annotation: N/A; putative formula: C28H22N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8284:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329120 SCANS=7581 80.9645 134.0 103.613602 17.0 107.049004 39.0 121.029297 21.0 151.0401 291.0 161.096298 14.0 169.104004 63.0 170.067001 15.0 173.057205 30.0 183.081802 51.0 185.096497 50.0 185.185806 14.0 186.071701 20.0 186.097794 22.0 187.110001 22.0 188.046707 13.0 195.076004 34.0 197.067993 29.0 198.065903 86.0 199.079193 13.0 201.091797 47.0 203.105392 31.0 211.078903 19.0 212.946106 25.0 213.053802 18.0 213.092407 925.0 214.095505 75.0 215.105301 21.0 229.055496 18.0 231.105896 55.0 242.061295 89.0 257.082306 807.0 258.084808 72.0 275.094513 106.0 275.991913 14.0 299.033691 21.0 339.053711 22.0 357.063599 338.0 357.214111 15.0 358.066315 19.0 359.069885 21.0 361.033813 16.0 387.281006 13.0 409.130798 281.0 410.136597 22.0 491.102814 999.0 492.10321 166.0 493.093506 40.0 513.075989 57.0 1005.194214 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329121 PEPMASS=1039.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380173-01_C25H28O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methylene- (delta mass: 520.168 Da; putative annotation: N/A; putative formula: C25H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8242:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329121 SCANS=7582 95.051697 14.0 97.027 27.0 113.024803 52.0 117.031502 15.0 119.049202 124.0 121.066002 35.0 123.044502 275.0 124.051903 25.0 133.063202 16.0 134.036606 30.0 145.028107 678.0 146.028702 19.0 147.050903 10.0 149.059402 128.0 150.063599 10.0 161.059998 157.0 163.038895 474.0 167.070206 139.0 177.054794 97.0 187.040298 42.0 193.050598 113.0 205.0495 438.0 211.059006 35.0 235.060501 165.0 265.070404 375.0 266.076294 27.0 307.080688 272.0 308.089111 21.0 325.093597 137.0 475.164886 118.0 476.156586 13.0 519.149414 999.0 520.154419 137.0 521.155273 13.0 618.169128 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329122 PEPMASS=480.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 174.0163 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:4074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329122 SCANS=7583 128.035797 222.0 143.046494 361.0 146.045898 160.0 160.008408 190.0 166.099197 80.0 177.031494 47.0 179.049698 24.0 192.075897 37.0 197.059799 62.0 210.088394 179.0 254.0793 320.0 272.089691 420.0 283.265015 156.0 283.279114 163.0 288.068787 60.0 306.077301 999.0 408.113708 71.0 480.082001 164.0 480.27301 106.0 480.307404 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329123 PEPMASS=490.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 231.0717 Da; putative annotation: N/A; putative formula: C5H9N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329123 SCANS=7584 78.958603 39.0 96.968697 595.0 128.034195 142.0 138.980301 227.0 146.048294 117.0 169.000702 27.0 198.075897 59.0 211.005402 232.0 224.057999 128.0 229.011993 405.0 230.0103 179.0 242.059204 151.0 259.022491 593.0 260.030487 482.0 260.045105 67.0 260.074188 157.0 358.03891 158.0 358.056488 466.0 472.089294 45.0 490.100006 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329124 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096877_n:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329124 SCANS=7585 118.991501 20.0 134.059494 12.0 136.015396 105.0 144.044296 14.0 147.031296 28.0 151.038696 29.0 160.0392 98.0 162.054794 999.0 162.981201 30.0 163.058807 36.0 164.010498 34.0 179.034103 21.0 188.034302 76.0 192.005402 20.0 206.045105 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329125 PEPMASS=351.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 108.064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102RM_SKWA-24-3-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run915:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329125 SCANS=7586 147.878906 10.0 147.902893 16.0 147.910904 19.0 147.9198 30.0 147.929001 18.0 147.937103 21.0 171.045105 48.0 173.498795 14.0 187.040207 26.0 199.040405 77.0 202.078796 330.0 202.095795 76.0 202.100494 47.0 202.107193 25.0 215.035004 121.0 225.019501 28.0 226.026993 11.0 227.717606 10.0 234.591705 10.0 242.021896 17.0 243.029907 999.0 243.045303 16.0 351.087708 163.0 351.123993 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329126 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:10439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329126 SCANS=7587 50.219601 128.0 56.162102 105.0 58.225399 123.0 60.217098 113.0 71.025497 129.0 82.846397 118.0 83.049698 650.0 83.904701 117.0 90.367599 128.0 91.914001 241.0 93.133102 127.0 97.182503 125.0 109.029503 273.0 121.029404 771.0 147.044693 176.0 148.707794 128.0 157.686493 176.0 174.955505 129.0 185.571503 150.0 205.087097 776.0 300.995514 125.0 327.123199 283.0 371.030304 153.0 371.113007 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329127 PEPMASS=539.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 364.9737 Da; putative annotation: N/A; putative formula: C8H7N5O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329127 SCANS=7588 57.0331 24.0 59.012402 133.0 71.012299 36.0 72.991798 11.0 74.023102 103.0 75.007202 65.0 85.027901 296.0 87.007103 21.0 89.022797 15.0 95.012199 130.0 99.007103 109.0 103.001999 59.0 110.939201 100.0 112.936302 167.0 113.022697 999.0 114.0261 22.0 115.002296 21.0 117.017502 42.0 129.017395 33.0 157.012299 24.0 175.022903 347.0 192.064606 61.0 219.893707 15.0 286.971008 161.0 288.967987 307.0 322.947998 11.0 324.945007 635.0 325.947601 14.0 539.999329 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329128 PEPMASS=434.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 259.9356 Da; putative annotation: N/A; putative formula: C10N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:5710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329128 SCANS=7589 51.745899 10.0 55.561699 13.0 57.033001 20.0 59.012402 139.0 71.012199 43.0 73.028 13.0 75.007301 64.0 85.027901 263.0 87.007301 24.0 89.022697 42.0 95.012199 90.0 96.967796 14.0 99.007004 100.0 103.001999 61.0 103.7286 10.0 110.939301 238.0 110.947304 21.0 110.973999 63.0 113.022697 999.0 115.0019 19.0 117.017502 39.0 122.510902 12.0 129.017502 39.0 129.595795 11.0 143.062393 13.0 146.380203 13.0 157.012405 24.0 175.022995 379.0 227.0215 16.0 270.924591 15.0 286.970886 463.0 288.968201 29.0 294.925507 18.0 322.947998 735.0 323.949493 13.0 324.945404 58.0 434.958893 183.0 435.134491 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329129 PEPMASS=387.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329129 SCANS=7590 56.308998 30.0 57.033501 63.0 59.012798 115.0 69.214203 31.0 72.992104 85.0 73.028503 134.0 74.4683 31.0 75.007698 35.0 78.9179 116.0 78.957901 39.0 79.956299 57.0 80.915901 112.0 80.964203 86.0 87.007896 73.0 99.007896 32.0 101.023399 35.0 121.065399 29.0 123.044197 41.0 125.059898 33.0 133.065201 34.0 135.044403 476.0 137.023499 344.0 148.015701 64.0 155.034393 32.0 161.024094 40.0 161.097 30.0 175.003098 48.0 179.0345 999.0 180.037598 71.0 189.128098 35.0 201.091293 32.0 205.122894 31.0 207.0298 301.0 210.434998 48.0 225.040207 332.0 226.044205 46.0 247.134201 38.0 267.102814 30.0 279.15921 33.0 343.155487 69.0 343.192596 46.0 345.17041 32.0 385.150909 51.0 385.188812 48.0 386.1315 44.0 386.156494 48.0 386.191589 30.0 387.10791 56.0 387.144989 257.0 387.181305 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329130 PEPMASS=413.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 244.0951 Da; putative annotation: N/A; putative formula: C11H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329130 SCANS=7591 57.033901 57.0 59.013199 14.0 65.0028 72.0 71.013603 42.0 73.028702 12.0 81.034302 39.0 83.013603 180.0 85.029099 26.0 95.013702 15.0 97.029198 19.0 101.024597 38.0 105.034302 12.0 107.014 133.0 109.029404 12.0 113.024498 15.0 117.034897 21.0 121.029602 15.0 123.009201 17.0 124.016998 50.0 125.024399 480.0 127.040199 76.0 131.013702 17.0 132.021606 14.0 133.029602 412.0 135.045197 96.0 137.024399 12.0 139.039795 11.0 145.029297 38.0 149.024307 19.0 149.995895 55.0 151.003693 507.0 161.024506 999.0 168.006699 60.0 169.014206 124.0 175.003601 32.0 179.035202 22.0 193.015198 25.0 413.108185 644.0 413.147186 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329131 PEPMASS=681.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 341.1632 Da; putative annotation: N/A; putative formula: C13H23N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329131 SCANS=7592 84.574203 13.0 105.475899 12.0 113.905296 11.0 168.878906 13.0 173.492401 12.0 173.537903 653.0 173.556702 84.0 173.565201 22.0 173.576904 19.0 195.064194 12.0 267.065399 26.0 310.107208 149.0 311.111511 14.0 325.130493 496.0 326.133301 35.0 340.153809 999.0 340.22229 16.0 341.157715 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329132 PEPMASS=1068.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 728.3314 Da; putative annotation: N/A; putative formula: C33H54N4O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329132 SCANS=7593 103.179497 15.0 125.023697 40.0 161.022995 47.0 173.526505 58.0 173.544998 693.0 185.587097 24.0 243.028305 32.0 275.372803 25.0 287.054108 28.0 310.107208 69.0 325.130402 381.0 326.13681 42.0 340.1539 999.0 340.201111 51.0 341.15741 49.0 386.159485 126.0 521.877075 27.0 646.533508 29.0 725.503174 27.0 847.526428 32.0 895.326172 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329133 PEPMASS=641.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329133 SCANS=7594 88.296204 29.0 93.212303 29.0 114.392998 30.0 135.044495 37.0 151.002396 39.0 161.023499 110.0 173.534607 86.0 177.018097 101.0 178.997604 77.0 181.121994 40.0 192.551804 33.0 242.962708 32.0 252.133499 32.0 271.0242 51.0 315.013092 47.0 315.979797 39.0 316.021088 909.0 317.028595 662.0 318.034088 49.0 330.798187 31.0 479.082397 999.0 480.08371 87.0 483.550903 33.0 641.13623 218.0 641.216309 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329134 PEPMASS=266.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-2_IR002__300:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329134 SCANS=7595 50.553699 76.0 57.9133 105.0 69.238701 108.0 69.908501 112.0 85.638702 114.0 89.145599 105.0 119.502602 107.0 132.044601 116.0 137.385193 112.0 158.023193 538.0 182.263 107.0 190.049698 999.0 222.076294 686.0 266.065094 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329135 PEPMASS=276.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329135 SCANS=7596 59.013 20.0 78.917999 22.0 79.956398 73.0 80.964203 96.0 96.959099 49.0 117.033699 78.0 119.049202 16.0 123.044098 17.0 133.028793 20.0 137.0233 15.0 145.028595 42.0 145.039993 29.0 145.064896 62.0 147.044495 40.0 147.080704 20.0 161.023804 821.0 161.058304 46.0 163.038895 20.0 163.075607 17.0 171.008301 155.0 171.044296 23.0 171.080597 19.0 173.060196 24.0 174.031693 20.0 175.038895 17.0 175.0755 15.0 177.018295 23.0 187.039001 16.0 189.018799 999.0 189.052505 185.0 189.089096 64.0 189.127594 29.0 191.070602 18.0 205.014603 70.0 205.048203 26.0 207.0298 18.0 214.998505 55.0 215.070496 20.0 215.107803 31.0 219.463898 39.0 233.008896 194.0 233.045502 94.0 233.080902 77.0 233.118301 49.0 259.024292 18.0 276.998413 353.0 277.036499 100.0 277.073303 175.0 277.109894 92.0 277.14621 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329136 PEPMASS=345.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 180.0595 Da; putative annotation: N/A; putative formula: C6H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329136 SCANS=7597 59.013199 35.0 59.013599 31.0 71.012802 46.0 71.013397 70.0 71.014 67.0 71.014503 41.0 72.991798 51.0 72.992401 82.0 72.992996 84.0 72.993599 54.0 72.994202 26.0 75.006203 31.0 75.006798 121.0 75.007401 304.0 75.008003 502.0 75.008698 578.0 75.0093 407.0 75.009903 220.0 75.010498 67.0 85.028297 30.0 85.028999 49.0 85.0298 50.0 85.030502 33.0 87.007202 33.0 87.008003 56.0 87.008797 66.0 87.009499 47.0 92.928299 34.0 94.925903 29.0 129.017807 27.0 129.019196 42.0 129.020599 40.0 147.026794 28.0 147.028503 47.0 147.030197 57.0 147.031906 42.0 165.033096 58.0 165.035004 232.0 165.037094 552.0 165.039093 899.0 165.041107 999.0 165.043106 688.0 165.045105 364.0 165.047104 113.0 165.049103 38.0 179.051498 36.0 179.053802 67.0 179.056 94.0 179.058304 79.0 179.060593 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329137 PEPMASS=625.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 45.9991 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_BE10_01_3276:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329137 SCANS=7598 140.855804 14.0 142.239807 12.0 227.034302 88.0 255.0289 71.0 277.237793 66.0 277.423492 20.0 284.0336 711.0 285.037506 115.0 286.0336 22.0 295.718201 27.0 301.035614 28.0 579.132385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329138 PEPMASS=394.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 219.1291 Da; putative annotation: N/A; putative formula: C12H18N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_E:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329138 SCANS=7599 57.034 31.0 59.013302 197.0 71.013397 121.0 72.992599 87.0 73.0289 41.0 75.008301 59.0 76.022202 969.0 85.029198 465.0 87.008598 38.0 89.0242 71.0 95.013603 155.0 96.959702 11.0 99.008598 109.0 101.0243 46.0 103.003601 130.0 113.024498 999.0 114.027603 23.0 115.0037 23.0 117.019096 45.0 124.0075 63.0 129.019394 40.0 131.034897 56.0 133.013901 21.0 141.092102 174.0 146.938797 46.0 157.014206 21.0 175.024796 202.0 190.928894 32.0 193.035294 382.0 218.122101 164.0 317.124786 47.0 393.204803 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329139 PEPMASS=525.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.1005 Da; putative annotation: N/A; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329139 SCANS=7600 51.776699 33.0 52.5285 24.0 57.034302 32.0 59.013599 55.0 62.987 28.0 65.966797 26.0 71.013702 80.0 75.008598 42.0 85.029404 297.0 95.013702 102.0 96.894798 31.0 99.008698 95.0 103.003601 86.0 113.024399 846.0 117.019203 78.0 124.180496 30.0 129.018799 58.0 137.024597 41.0 145.087402 32.0 149.061005 67.0 155.034607 59.0 175.024704 280.0 175.040298 923.0 193.050903 215.0 212.002197 81.0 274.690613 32.0 349.093201 999.0 349.135406 54.0 525.124878 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329140 PEPMASS=605.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 426.0997 Da; putative annotation: N/A; putative formula: C19H24O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329140 SCANS=7601 59.013599 134.0 65.652 11.0 71.013702 150.0 73.029297 47.0 82.718399 11.0 85.029297 32.0 87.008598 55.0 88.9879 145.0 89.024399 999.0 89.028603 15.0 89.030197 15.0 95.013397 18.0 97.029404 41.0 101.0243 287.0 103.040298 18.0 113.024399 337.0 116.035004 18.0 116.928497 40.0 117.019203 29.0 119.034897 164.0 125.0243 56.0 129.019302 22.0 131.035095 76.0 135.030106 49.0 141.019501 14.0 143.034897 163.0 145.050598 26.0 161.045395 364.0 161.059006 20.0 163.061005 121.0 171.029999 40.0 175.024704 68.0 179.056 419.0 185.045593 14.0 189.040894 39.0 205.071701 447.0 207.050797 105.0 235.045105 55.0 247.082703 136.0 259.060486 12.0 265.836212 13.0 291.402313 13.0 305.959106 13.0 318.360199 14.0 325.114685 76.0 367.123901 69.0 409.13559 131.0 437.128113 28.0 483.322998 13.0 558.039612 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329141 PEPMASS=377.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 198.0307 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_12.74:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329141 SCANS=7602 59.009998 81.0 59.0163 164.0 59.024601 72.0 71.012199 299.0 72.9916 40.0 73.0299 151.0 77.039497 41.0 78.955299 274.0 79.9589 158.0 80.961998 95.0 85.031197 217.0 87.005402 131.0 89.024803 571.0 89.038399 44.0 94.980003 46.0 95.016403 23.0 96.9599 999.0 97.028397 46.0 97.957397 186.0 99.043297 70.0 101.027298 189.0 101.058899 47.0 113.023399 275.0 119.036301 167.0 119.047401 393.0 125.023804 79.0 131.038895 215.0 140.003204 56.0 143.034103 253.0 149.046707 29.0 152.996002 218.0 153.009399 44.0 161.048294 238.0 179.056595 396.0 214.080902 137.0 215.032104 69.0 221.066299 489.0 227.072098 71.0 247.159302 76.0 257.063202 38.0 295.231293 40.0 297.104187 121.0 297.127502 202.0 297.245209 223.0 333.143005 43.0 341.105286 304.0 377.13031 602.0 377.170288 68.0 377.203186 894.0 377.276703 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329142 PEPMASS=244.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 155.0428 Da; putative annotation: N/A; putative formula: C7H11NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329142 SCANS=7603 51.447498 53.0 53.422001 53.0 55.619999 60.0 58.005299 109.0 59.013199 596.0 59.096298 59.0 71.013199 344.0 72.525497 65.0 72.992599 92.0 87.008301 85.0 89.024101 305.0 101.024498 455.0 119.035004 999.0 121.313499 66.0 129.661804 73.0 136.842606 66.0 182.177094 59.0 191.056793 74.0 209.066605 471.0 226.949905 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329143 PEPMASS=507.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 166.1462 Da; putative annotation: N/A; putative formula: C10H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329143 SCANS=7604 50.175098 57.0 55.370998 52.0 59.012798 115.0 61.567799 53.0 71.012901 165.0 74.023697 194.0 87.007599 117.0 87.055298 213.0 89.023399 177.0 101.023399 295.0 113.023499 160.0 115.075302 474.0 119.033798 77.0 126.987999 222.0 129.091202 150.0 131.033798 73.0 140.670303 50.0 141.003601 75.0 143.033905 113.0 161.044693 165.0 162.536301 59.0 163.060593 58.0 179.055405 135.0 183.015106 65.0 183.063507 98.0 185.129501 125.0 187.009201 80.0 195.014297 180.0 220.299103 54.0 229.118698 999.0 243.035904 426.0 272.926208 61.0 294.979614 61.0 303.511108 167.0 323.097504 148.0 341.108185 655.0 439.181091 230.0 445.858612 59.0 465.265503 61.0 471.985413 58.0 472.6651 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329144 PEPMASS=417.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 226.0478 Da; putative annotation: N/A; putative formula: C10H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329144 SCANS=7605 57.061501 42.0 59.012798 52.0 62.884701 37.0 85.028503 977.0 88.448402 36.0 96.959198 50.0 107.387901 43.0 121.028603 42.0 129.018494 114.0 130.907196 36.0 142.455597 46.0 147.029099 235.0 149.023605 110.0 153.018997 34.0 181.050003 44.0 191.018997 692.0 209.029602 999.0 209.921799 49.0 262.235992 47.0 297.610504 40.0 417.010406 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329145 PEPMASS=759.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 568.1075 Da; putative annotation: N/A; putative formula: C25H28O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329145 SCANS=7606 57.0336 53.0 59.012901 31.0 70.1521 29.0 72.233704 24.0 72.985001 25.0 74.343102 27.0 76.140999 23.0 83.503502 25.0 85.028503 983.0 85.054604 25.0 86.570702 28.0 87.399101 24.0 98.349403 26.0 108.2911 28.0 129.018402 138.0 133.028503 39.0 147.029007 344.0 166.804504 25.0 169.345901 25.0 173.007797 40.0 191.019104 999.0 193.153107 25.0 195.029099 37.0 209.029694 433.0 303.497406 85.0 303.516388 52.0 345.871796 28.0 387.057404 273.0 476.910614 24.0 679.800781 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329146 PEPMASS=349.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrophaseic acid (delta mass: 67.9175 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329146 SCANS=7607 50.651199 54.0 68.740898 50.0 70.108902 61.0 77.409401 58.0 87.601601 50.0 101.673203 44.0 108.997299 46.0 112.113602 49.0 123.080597 143.0 134.401001 55.0 139.002396 75.0 150.320999 50.0 152.010803 54.0 153.018402 62.0 171.117096 151.0 189.127594 56.0 201.127594 101.0 216.834106 54.0 219.138794 65.0 222.129501 49.0 237.149094 283.0 247.195404 49.0 264.132904 50.0 270.019196 57.0 276.028809 53.0 281.139191 999.0 349.127411 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329147 PEPMASS=669.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 166.0269 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-1-419_IR02_062:scan:5400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329147 SCANS=7608 59.013302 17.0 71.013496 62.0 89.0243 83.0 101.024597 36.0 113.024696 34.0 119.035004 16.0 121.029701 576.0 161.0457 45.0 165.019501 999.0 165.039093 36.0 179.055893 69.0 221.067001 34.0 323.099915 14.0 341.108795 137.0 503.162506 674.0 669.189697 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329148 PEPMASS=367.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0254 Da; putative annotation: N/A; putative formula: C9H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329148 SCANS=7609 85.029404 16.0 113.024399 40.0 134.037201 106.0 149.060699 34.0 155.034698 18.0 173.045395 53.0 191.035095 63.0 191.056 25.0 193.050507 999.0 367.10379 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329149 PEPMASS=480.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 165.0425 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-1-433-3-S_IR02__056:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329149 SCANS=7610 61.6866 10.0 71.012199 15.0 74.2649 10.0 84.198997 11.0 85.027702 32.0 87.757698 10.0 95.012299 20.0 101.023003 11.0 108.019997 166.0 109.027901 88.0 110.023102 18.0 112.584297 10.0 113.022797 19.0 121.027901 13.0 123.007202 23.0 124.195702 11.0 136.038803 14.0 138.054703 61.0 152.0103 485.0 153.006805 18.0 153.018097 170.0 164.034103 123.0 165.017899 13.0 283.255402 15.0 292.150513 13.0 302.110901 13.0 315.072205 713.0 480.114807 999.0 480.306305 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329150 PEPMASS=500.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329150 SCANS=7611 93.033203 18.0 107.048798 94.0 111.055199 14.0 112.026604 26.0 121.027901 12.0 127.050102 61.0 133.028107 28.0 140.021393 228.0 155.044998 783.0 161.034195 44.0 169.039307 17.0 174.042496 13.0 178.086395 15.0 192.065704 53.0 245.092697 76.0 263.104797 23.0 275.115295 36.0 285.100311 16.0 301.095398 22.0 329.089508 44.0 437.146698 999.0 454.148895 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329151 PEPMASS=459.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 278.0095 Da; putative annotation: N/A; putative formula: C9H10O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329151 SCANS=7612 62.333801 13.0 79.956902 35.0 87.215698 10.0 91.018898 26.0 93.0345 23.0 93.360901 11.0 94.228401 11.0 96.959999 58.0 108.0214 43.0 109.029297 45.0 111.044998 24.0 121.029503 26.0 123.008598 20.0 123.044998 43.0 124.016403 11.0 132.221405 12.0 135.008896 102.0 137.024902 54.0 138.032196 136.0 139.040604 77.0 149.024399 115.0 150.031494 24.0 150.669403 11.0 151.039795 89.0 151.103806 12.0 152.011505 126.0 153.019501 86.0 165.019302 34.0 166.0271 999.0 167.034897 83.0 180.510498 12.0 181.050705 581.0 190.233307 11.0 197.022095 30.0 211.061096 219.0 227.814499 13.0 261.007812 29.0 291.017487 31.0 297.062286 61.0 379.103485 17.0 428.332886 16.0 459.060089 657.0 459.328705 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329152 PEPMASS=218.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 44.9851 Da; putative annotation: N/A; putative formula: H-1NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329152 SCANS=7613 51.488701 26.0 51.887501 37.0 53.780998 28.0 56.367401 31.0 56.661301 30.0 58.417599 31.0 58.804199 29.0 67.862396 29.0 68.777397 39.0 73.028702 176.0 76.526604 34.0 78.545601 34.0 78.965797 35.0 89.023903 32.0 92.585403 38.0 93.034103 361.0 99.008301 89.0 99.044998 43.0 102.055901 103.0 111.044998 340.0 111.179901 43.0 116.879097 43.0 129.020004 40.0 130.050903 71.0 137.024094 187.0 143.034897 65.0 146.045807 228.0 146.961105 40.0 147.366394 37.0 150.042206 51.0 150.983093 47.0 154.548203 35.0 155.035004 178.0 173.045303 999.0 173.052597 52.0 174.048904 54.0 190.442093 40.0 190.987 52.0 194.552994 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329153 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 182.085 Da; putative annotation: N/A; putative formula: C12H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329153 SCANS=7614 95.013802 14.0 113.0243 223.0 131.034897 27.0 131.415497 10.0 131.451996 13.0 131.468002 18.0 131.486694 20.0 131.489502 24.0 131.498993 17.0 131.504593 20.0 131.509796 15.0 175.024506 260.0 193.025208 11.0 193.035004 999.0 197.0448 13.0 198.048706 15.0 198.671997 11.0 199.097198 158.0 357.118103 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329154 PEPMASS=330.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 43.9847 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060143:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329154 SCANS=7615 131.395004 11.0 131.436203 10.0 131.466202 14.0 131.473206 29.0 131.484406 22.0 131.495193 23.0 131.505005 45.0 131.5121 26.0 131.546005 10.0 178.087296 18.0 191.058502 52.0 206.082001 441.0 207.085297 56.0 229.076096 10.0 250.071594 999.0 251.074997 111.0 254.996704 34.0 286.038605 325.0 287.042114 30.0 312.017914 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329155 PEPMASS=543.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 179.0586 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329155 SCANS=7616 83.024498 18.0 93.033997 287.0 95.809097 11.0 99.985497 17.0 114.037598 78.0 120.044601 30.0 123.044403 17.0 129.0121 267.0 132.020905 38.0 133.028793 152.0 134.060303 28.0 145.5159 10.0 146.060196 14.0 148.039505 31.0 149.022202 96.0 152.082199 43.0 158.027206 35.0 163.021301 17.0 171.058594 10.0 172.039597 32.0 177.021393 17.0 178.050095 144.0 180.076996 35.0 189.065903 22.0 192.067398 19.0 192.076904 283.0 200.058304 67.0 200.450897 10.0 205.061096 41.0 206.027206 453.0 217.060806 12.0 223.053696 717.0 231.064102 17.0 243.112701 187.0 246.086807 13.0 249.018997 19.0 249.032806 278.0 286.118591 999.0 287.122406 12.0 290.077209 21.0 303.079712 40.0 320.10611 144.0 330.108307 197.0 345.645386 11.0 364.095886 822.0 365.098114 12.0 423.170898 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329156 PEPMASS=542.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.1801 Da; putative annotation: N/A; putative formula: C23H21N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_20NEG:scan:4570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329156 SCANS=7617 50.578899 20.0 57.680901 21.0 60.1418 19.0 62.998501 21.0 65.885101 19.0 66.191299 23.0 69.192398 20.0 70.010002 20.0 71.013702 50.0 72.992996 27.0 75.008598 50.0 80.2286 18.0 82.650497 18.0 85.026901 28.0 85.029503 456.0 87.008598 53.0 89.0243 36.0 89.842598 19.0 92.683998 18.0 95.013901 248.0 99.008797 159.0 103.0037 70.0 113.024498 999.0 114.283501 21.0 117.019402 59.0 119.704399 21.0 129.019104 37.0 135.516098 22.0 168.2379 26.0 175.024994 190.0 188.392593 23.0 264.96759 23.0 280.062286 50.0 292.189789 21.0 294.077301 133.0 309.10141 72.0 309.138702 21.0 310.108185 27.0 337.133209 168.0 338.140808 939.0 366.172089 730.0 542.20459 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329157 PEPMASS=541.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 200.0278 Da; putative annotation: N/A; putative formula: C3H8N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_5NEG:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329157 SCANS=7618 53.148399 29.0 56.347301 31.0 58.460999 36.0 60.350399 34.0 62.9296 31.0 67.214699 39.0 71.013496 127.0 73.029404 178.0 75.002502 29.0 83.013496 89.0 85.029198 46.0 89.024399 221.0 97.029297 220.0 101.024399 532.0 109.507103 29.0 113.024597 151.0 115.039902 47.0 119.034698 120.0 125.024101 35.0 143.034897 171.0 149.045197 34.0 160.841904 127.0 161.0457 957.0 162.839096 124.0 164.397293 29.0 165.8237 35.0 173.473495 91.0 177.639099 31.0 179.056305 391.0 221.066895 436.0 243.502594 36.0 263.077515 87.0 281.087585 41.0 341.1091 239.0 347.305389 33.0 383.120209 526.0 385.12561 60.0 425.130798 179.0 448.140808 34.0 503.162201 121.0 541.137085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329158 PEPMASS=471.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 146.0355 Da; putative annotation: N/A; putative formula: C3H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run622:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329158 SCANS=7619 79.9571 14.0 82.812103 10.0 98.791901 11.0 99.292397 10.0 118.929703 12.0 123.851898 13.0 183.011902 351.0 184.020004 51.0 192.878601 10.0 197.028305 12.0 216.009506 161.0 256.735992 13.0 325.184113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329159 PEPMASS=725.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 374.098 Da; putative annotation: N/A; putative formula: C16H26N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329159 SCANS=7620 52.817799 13.0 56.811798 15.0 58.533401 14.0 59.3004 15.0 66.708099 17.0 67.866997 14.0 72.237602 16.0 72.438499 15.0 73.4459 15.0 97.650002 19.0 112.984497 137.0 178.579498 18.0 180.972305 36.0 213.055298 71.0 218.269104 17.0 227.034698 67.0 228.042999 51.0 229.049194 17.0 248.960693 37.0 255.030197 273.0 257.045288 56.0 273.040894 38.0 287.056488 277.0 288.064606 34.0 289.071289 87.0 319.082092 999.0 351.108185 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329160 PEPMASS=236.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 32.0368 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P39:scan:11709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329160 SCANS=7621 131.1082 73.0 151.072403 90.0 174.243805 73.0 177.093307 999.0 177.095398 321.0 178.101196 394.0 192.103394 633.0 204.075897 678.0 217.088806 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329161 PEPMASS=1227.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00694 PI 38:4 (delta mass: 342.1138 Da; putative annotation: N/A; putative formula: C16H22O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-1_Neg_high:scan:6187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329161 SCANS=7622 152.992004 60.0 152.992996 104.0 152.994003 140.0 152.994995 116.0 152.996002 67.0 178.288803 69.0 178.2901 76.0 222.997192 67.0 222.998993 101.0 223.000793 90.0 241.004395 85.0 241.006393 207.0 241.008408 342.0 241.010406 399.0 241.012405 281.0 241.014404 150.0 283.25531 113.0 283.257904 256.0 283.260406 411.0 283.263 457.0 283.265503 313.0 283.268097 162.0 297.035004 63.0 297.037689 58.0 303.22229 72.0 303.225098 209.0 303.227997 354.0 303.230804 454.0 303.233612 346.0 303.236511 199.0 303.239288 59.0 419.246399 94.0 419.251007 152.0 419.255615 167.0 419.260193 115.0 419.264801 61.0 581.293274 93.0 581.300781 151.0 581.308289 161.0 581.315796 106.0 599.313293 71.0 599.321228 72.0 885.490723 58.0 885.504883 208.0 885.518982 520.0 885.533203 856.0 885.547302 999.0 885.561401 713.0 885.575623 390.0 885.589722 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329162 PEPMASS=222.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 61.9985 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0046_MX746106_negBA_56-056:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329162 SCANS=7623 91.0177 173.0 104.049599 39.0 107.0373 34.0 108.043602 75.0 117.035202 11.0 118.029297 11.0 131.037201 64.0 132.044403 169.0 134.023102 29.0 134.058105 73.0 150.053802 152.0 159.026001 17.0 159.037704 20.0 159.547897 14.0 160.0392 999.0 162.017593 171.0 176.032806 13.0 178.048706 21.0 222.040695 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329163 PEPMASS=592.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 207.0419 Da; putative annotation: N/A; putative formula: C4H9N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0061_MX746106_negBA_60-060:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329163 SCANS=7624 162.052002 110.0 206.041 552.0 207.039398 11.0 249.042603 20.0 255.032593 16.0 267.060394 43.0 282.0867 66.0 297.105713 46.0 297.119202 39.0 299.126892 22.0 326.067596 89.0 341.096191 999.0 342.095306 14.0 342.108612 33.0 385.08371 126.0 385.112396 40.0 409.189301 10.0 409.209198 20.0 591.365173 24.0 592.176025 18.0 592.31543 12.0 592.337219 46.0 592.367188 37.0 592.396301 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329164 PEPMASS=425.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 230.0193 Da; putative annotation: N/A; putative formula: C5H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329164 SCANS=7625 57.033001 20.0 59.012501 40.0 61.4902 13.0 71.012497 47.0 72.991699 38.0 73.031799 11.0 75.007301 327.0 76.010696 13.0 85.028099 129.0 86.119499 12.0 87.007301 104.0 89.023003 22.0 90.060898 10.0 96.958801 24.0 99.007103 38.0 113.023201 12.0 125.887604 12.0 127.039001 19.0 129.018005 183.0 135.0289 19.0 149.438293 11.0 165.039001 15.0 177.039505 29.0 191.037201 18.0 191.055298 675.0 191.073105 24.0 192.058807 114.0 193.059906 39.0 194.062897 14.0 195.050201 999.0 196.052994 77.0 272.676208 11.0 278.202911 16.0 341.109589 18.0 347.955811 12.0 357.100189 19.0 367.469696 13.0 424.077698 20.0 425.070007 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329165 PEPMASS=648.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 473.8752 Da; putative annotation: N/A; putative formula: C12H6N6O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329165 SCANS=7626 57.033001 27.0 59.012299 128.0 71.012398 38.0 72.991501 11.0 75.007301 79.0 85.027901 302.0 85.033699 17.0 87.007004 23.0 89.022598 18.0 95.012199 128.0 99.007103 92.0 103.001999 62.0 110.939301 190.0 112.936401 88.0 113.022697 999.0 114.0261 13.0 115.0019 16.0 117.017502 37.0 129.017502 32.0 157.012604 25.0 175.022995 410.0 286.970886 366.0 287.974304 12.0 288.968506 183.0 322.947815 505.0 323.953003 11.0 324.944885 502.0 325.946686 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329166 PEPMASS=670.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 495.8572 Da; putative annotation: N/A; putative formula: C13H12N4O-1S9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329166 SCANS=7627 57.033001 26.0 59.012402 129.0 71.012497 37.0 72.991501 11.0 73.027901 13.0 75.007202 65.0 85.027901 287.0 87.007301 27.0 89.022797 18.0 95.012199 128.0 99.007103 106.0 103.001999 57.0 110.9394 173.0 112.936302 86.0 113.022697 999.0 114.026299 14.0 115.002098 17.0 117.017601 47.0 129.017593 38.0 157.012405 26.0 175.023102 344.0 286.9711 286.0 288.968414 147.0 322.94809 293.0 324.944885 305.0 382.90329 15.0 670.882324 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329167 PEPMASS=656.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 481.8664 Da; putative annotation: N/A; putative formula: C9HN4O14P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329167 SCANS=7628 57.033199 20.0 59.012402 127.0 66.905296 16.0 69.262703 15.0 71.012398 51.0 75.007301 82.0 85.028 283.0 85.039902 14.0 86.031097 20.0 87.007401 21.0 95.0121 129.0 99.006897 110.0 103.0019 65.0 112.936302 106.0 113.022697 999.0 114.025902 81.0 114.933403 170.0 115.001999 19.0 115.027603 36.0 117.017601 32.0 129.0177 30.0 157.012405 35.0 175.022903 353.0 176.026993 21.0 177.028198 43.0 214.981003 15.0 288.968414 164.0 290.965515 315.0 292.970001 23.0 324.945312 30.0 326.942291 449.0 327.945892 40.0 328.939697 464.0 329.94281 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329168 PEPMASS=627.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 314.0273 Da; putative annotation: N/A; putative formula: C7H15N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329168 SCANS=7629 50.678699 40.0 55.8592 41.0 59.013199 93.0 61.967098 51.0 66.604698 45.0 69.919899 47.0 74.670097 45.0 89.024002 77.0 91.913902 56.0 94.405403 49.0 98.135002 44.0 98.700699 53.0 112.985603 125.0 118.988297 58.0 123.008904 86.0 125.024101 85.0 132.254501 54.0 135.045303 140.0 137.682205 57.0 141.019501 50.0 149.060699 999.0 150.064194 74.0 151.003799 132.0 163.076599 125.0 169.014297 204.0 184.478302 60.0 203.071396 681.0 204.074799 81.0 239.356003 60.0 296.056091 158.0 313.144196 362.0 314.147614 109.0 325.108093 383.0 326.110687 73.0 347.302399 60.0 460.93161 53.0 475.160889 314.0 476.164307 66.0 477.117004 62.0 502.8125 55.0 610.676575 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329169 PEPMASS=387.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.1668 Da; putative annotation: N/A; putative formula: C14H24O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_12:scan:4366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329169 SCANS=7630 59.012699 198.0 69.033501 11.0 71.012703 164.0 72.992104 15.0 73.039597 50.0 74.023598 46.0 80.952103 10.0 80.963997 557.0 83.012802 13.0 85.028198 23.0 87.0075 28.0 89.023201 500.0 90.026703 13.0 95.012802 11.0 96.761803 10.0 97.028297 42.0 99.007797 15.0 101.023201 209.0 112.984497 27.0 113.023201 160.0 116.070503 60.0 119.033798 297.0 125.0233 135.0 127.039001 13.0 129.102402 31.0 130.086594 11.0 131.033905 34.0 141.018295 12.0 143.033798 97.0 149.044495 21.0 152.070801 10.0 161.044403 74.0 167.033798 45.0 169.097 13.0 173.092499 14.0 179.054993 362.0 180.058701 16.0 186.123703 36.0 194.117798 13.0 226.119095 11.0 242.186707 57.0 299.208008 32.0 305.086914 104.0 343.19809 231.0 344.200897 16.0 357.214996 15.0 386.937714 12.0 387.059296 999.0 387.221405 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329170 PEPMASS=913.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 750.2725 Da; putative annotation: N/A; putative formula: C41H42N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8496:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329170 SCANS=7631 85.030403 38.0 86.704498 14.0 87.008598 26.0 87.042198 23.0 89.024803 21.0 101.024902 84.0 103.040398 31.0 113.024696 22.0 115.038803 48.0 119.0355 102.0 127.037598 11.0 131.033707 126.0 143.035706 103.0 145.049103 55.0 161.044495 34.0 163.061295 844.0 164.060806 13.0 168.051193 11.0 172.041901 15.0 205.071594 461.0 247.082306 999.0 248.078995 37.0 265.098206 31.0 289.030487 13.0 307.103088 237.0 325.115295 198.0 326.121399 30.0 456.153595 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329171 PEPMASS=747.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Geniposidic acid (delta mass: 374.1461 Da; putative annotation: N/A; putative formula: C16H22N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8391:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329171 SCANS=7632 89.024803 21.0 93.033501 12.0 101.0243 29.0 113.025398 38.0 119.036598 38.0 121.064598 20.0 123.044899 537.0 131.055206 11.0 147.045197 15.0 149.059799 857.0 150.065308 15.0 161.044693 14.0 167.070602 383.0 179.055099 33.0 193.050598 89.0 211.060394 899.0 212.063995 31.0 248.827698 10.0 373.114288 999.0 374.114197 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329172 PEPMASS=241.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Propylglutaric acid (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329172 SCANS=7633 87.007202 13.0 97.064499 11.0 111.043602 34.0 129.090698 261.0 137.023102 15.0 139.075104 21.0 153.090897 13.0 153.127304 26.0 155.033905 20.0 155.070099 32.0 167.106705 51.0 173.080902 999.0 179.106705 28.0 195.063202 20.0 197.117599 84.0 211.097107 25.0 223.097198 13.0 241.073303 15.0 241.107697 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329173 PEPMASS=251.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 113.9953 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:Blank7:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329173 SCANS=7634 57.2831 100.0 66.133301 116.0 72.8004 106.0 74.086899 123.0 93.033401 271.0 105.033699 157.0 107.049599 112.0 109.028198 170.0 123.044403 223.0 135.007904 251.0 135.712708 104.0 137.023697 999.0 149.023804 307.0 151.0392 312.0 177.018906 226.0 179.033997 144.0 182.987198 114.0 190.368607 109.0 205.014099 338.0 210.982697 250.0 221.526703 223.0 230.987701 119.0 250.994507 443.0 251.020203 882.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329174 PEPMASS=415.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 208.0376 Da; putative annotation: N/A; putative formula: C3H8N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:4796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329174 SCANS=7635 87.009399 93.0 93.0354 467.0 135.045593 571.0 137.024506 999.0 163.0392 56.0 179.033096 559.0 207.0289 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329175 PEPMASS=634.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 328.2256 Da; putative annotation: N/A; putative formula: C19H36S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329175 SCANS=7636 126.090897 18.0 130.085907 48.0 147.080093 16.0 149.095795 643.0 155.1064 22.0 171.101501 68.0 177.090805 24.0 185.117096 25.0 197.117599 19.0 209.117493 89.0 227.128296 12.0 262.181091 72.0 306.171112 999.0 327.217804 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329176 PEPMASS=238.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 63.9623 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329176 SCANS=7637 57.033001 32.0 57.3941 11.0 58.993401 13.0 69.033302 56.0 79.955704 62.0 80.963997 906.0 85.028503 812.0 90.453499 14.0 94.028503 15.0 95.012398 128.0 111.007202 25.0 113.023201 695.0 115.039398 63.0 115.427696 13.0 118.721603 15.0 119.022797 14.0 129.0177 153.0 134.974503 86.0 135.065201 16.0 156.999802 25.0 157.013 999.0 159.028503 107.0 166.998398 18.0 176.985596 66.0 194.011795 129.0 195.014999 28.0 195.139008 26.0 204.146698 14.0 204.166107 16.0 223.029297 84.0 238.002899 18.0 238.889893 57.0 238.987793 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329177 PEPMASS=629.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 454.3108 Da; putative annotation: N/A; putative formula: C28H43N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329177 SCANS=7638 50.366001 12.0 50.368401 39.0 57.033001 12.0 59.012402 46.0 71.012497 51.0 72.991699 11.0 75.007301 28.0 85.028397 101.0 92.658401 33.0 92.664299 11.0 95.012398 40.0 99.007797 47.0 103.002197 38.0 113.023102 392.0 117.0177 14.0 129.017593 14.0 175.023605 112.0 211.134796 13.0 329.235291 13.0 453.299713 999.0 453.372192 14.0 569.413818 41.0 629.434509 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329178 PEPMASS=629.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B1_blank_blank:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329178 SCANS=7639 59.013302 189.0 71.013199 208.0 73.029099 102.0 83.013496 21.0 85.028801 91.0 87.598602 17.0 89.0242 103.0 91.955704 15.0 92.551598 16.0 95.013397 22.0 99.008301 63.0 100.032898 17.0 101.0243 193.0 112.985802 28.0 113.024597 85.0 131.035095 19.0 150.033493 21.0 164.982498 16.0 179.414993 19.0 181.051407 18.0 278.914703 17.0 299.1651 999.0 461.217987 264.0 593.266296 671.0 602.052979 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329179 PEPMASS=406.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 237.0642 Da; putative annotation: N/A; putative formula: C6H8N9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329179 SCANS=7640 54.946301 15.0 56.612301 16.0 65.810997 17.0 72.794998 15.0 78.6353 15.0 80.206703 14.0 84.008797 110.0 91.253403 15.0 122.036499 25.0 123.044899 150.0 126.666702 16.0 151.039703 999.0 151.046295 22.0 159.436493 16.0 168.260696 18.0 169.0504 692.0 173.462204 70.0 198.772003 19.0 204.028702 17.0 266.825409 16.0 274.692902 17.0 321.097107 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329180 PEPMASS=834.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-3_Neg_high:scan:7814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329180 SCANS=7641 116.9272 45.0 116.927803 44.0 152.993896 48.0 152.994904 47.0 178.286102 47.0 178.287399 66.0 178.288696 57.0 259.239685 53.0 259.242004 64.0 259.244202 47.0 281.244293 41.0 281.246796 48.0 283.255096 67.0 283.25769 207.0 283.260193 356.0 283.262787 461.0 283.265411 356.0 283.267914 207.0 283.270508 66.0 303.210785 42.0 303.222107 115.0 303.224915 379.0 303.227814 702.0 303.230591 999.0 303.233398 876.0 303.236298 536.0 303.239105 222.0 303.241913 59.0 327.231293 40.0 331.25589 49.0 331.259094 86.0 331.26239 108.0 331.265594 78.0 331.268799 42.0 419.250702 42.0 419.255402 48.0 480.297607 44.0 480.303192 78.0 480.308899 97.0 480.314514 71.0 546.276306 40.0 766.512695 111.0 766.524109 200.0 766.535522 272.0 766.546875 222.0 766.558289 132.0 766.569702 49.0 834.507629 53.0 834.52063 78.0 834.533508 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329181 PEPMASS=855.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 352.0954 Da; putative annotation: N/A; putative formula: C13H16N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329181 SCANS=7642 59.012402 442.0 69.032898 22.0 71.012398 374.0 73.028099 46.0 83.012497 26.0 84.020302 68.0 85.028 62.0 87.007301 53.0 89.023003 549.0 95.012199 22.0 95.048897 25.0 97.028 37.0 99.007103 19.0 101.023003 449.0 108.020203 44.0 109.028 17.0 113.023102 246.0 119.033699 238.0 121.028198 50.0 125.023102 207.0 131.033798 93.0 136.015396 38.0 137.023102 34.0 143.033707 81.0 149.044403 18.0 159.028702 19.0 161.044403 169.0 161.059402 41.0 163.075699 20.0 165.0186 26.0 167.034302 18.0 179.055298 232.0 189.054596 47.0 191.034302 21.0 191.070404 47.0 204.041702 25.0 219.065903 149.0 221.066193 210.0 245.066498 22.0 263.076904 25.0 283.098206 17.0 305.088806 18.0 311.092804 50.0 313.145508 18.0 323.098297 126.0 339.086487 39.0 340.094513 59.0 341.102203 18.0 369.098206 999.0 485.151794 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329182 PEPMASS=425.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 256.0738 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329182 SCANS=7643 56.775398 63.0 67.990402 75.0 68.2845 72.0 69.170898 68.0 69.347298 73.0 77.806198 63.0 82.042999 73.0 151.0392 618.0 154.027405 91.0 161.023895 247.0 169.049805 999.0 172.6828 73.0 174.031601 228.0 217.050995 525.0 222.201797 163.0 222.225296 160.0 287.5112 77.0 303.158508 92.0 323.092285 419.0 407.115387 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329183 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 130.0261 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097000_n:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329183 SCANS=7644 52.699001 15.0 59.012299 48.0 66.891098 14.0 71.853302 18.0 72.9916 21.0 78.957603 25.0 81.033203 91.0 87.007599 21.0 95.048897 53.0 96.9589 167.0 96.968498 22.0 97.027603 25.0 97.769096 17.0 99.007401 32.0 99.043602 69.0 106.052498 19.0 109.028503 20.0 121.028099 18.0 121.064003 21.0 123.044098 97.0 125.0233 57.0 127.002296 21.0 137.023499 37.0 139.039001 40.0 141.0177 21.0 149.059296 19.0 151.016602 22.0 152.915298 19.0 157.014099 20.0 163.039093 18.0 167.033997 999.0 191.033707 35.0 193.050201 35.0 194.926804 16.0 211.060898 19.0 227.056702 18.0 231.088196 19.0 255.051498 23.0 281.030792 30.0 293.898804 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329184 PEPMASS=649.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 370.2386 Da; putative annotation: N/A; putative formula: C19H35N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329184 SCANS=7645 57.975498 40.0 83.0504 26.0 90.035004 77.0 114.055801 17.0 150.001999 183.0 163.113098 43.0 174.997406 999.0 207.102707 20.0 235.000793 680.0 245.191299 33.0 278.990601 279.0 369.229187 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329185 PEPMASS=611.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.3124 Da; putative annotation: N/A; putative formula: C25H44N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC32:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329185 SCANS=7646 59.012199 103.0 60.2425 40.0 62.381802 40.0 67.928596 39.0 70.872902 37.0 71.012199 110.0 75.007004 74.0 85.028 415.0 87.007202 65.0 91.905296 174.0 95.012199 110.0 99.007401 182.0 113.023102 942.0 121.696701 47.0 126.896004 42.0 129.018997 54.0 160.541107 52.0 169.005402 758.0 175.024094 232.0 282.0401 101.0 346.651886 53.0 435.306 53.0 507.011505 55.0 566.312927 78.0 573.451904 96.0 589.951477 53.0 611.340515 999.0 611.427429 196.0 611.503174 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329186 PEPMASS=842.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.6143 Da; putative annotation: N/A; putative formula: C46H81NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:12195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329186 SCANS=7647 59.012299 198.0 59.015301 10.0 71.012299 229.0 71.175201 18.0 85.028 13.0 87.007301 37.0 89.022903 638.0 93.626801 13.0 93.633301 53.0 101.022903 353.0 113.023102 227.0 119.033699 477.0 125.023003 12.0 131.033798 51.0 143.033798 117.0 149.044601 54.0 161.044495 95.0 179.055206 281.0 337.348114 13.0 383.35321 110.0 438.395203 921.0 475.319214 10.0 588.448914 13.0 662.608826 50.0 680.619324 115.0 755.560303 28.0 842.672974 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329187 PEPMASS=943.844 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00694 PI 38:4 (delta mass: 58.2941 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D7_B_02:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329187 SCANS=7648 152.995697 35.0 181.965897 22.0 183.962906 18.0 223.001205 30.0 241.011795 147.0 255.232895 11.0 259.0224 11.0 281.248413 55.0 283.264099 92.0 297.037903 24.0 303.232788 135.0 304.236206 11.0 305.248596 29.0 331.264099 11.0 417.241089 23.0 419.256897 81.0 439.225189 17.0 579.294006 29.0 581.309692 87.0 599.320984 18.0 601.27887 14.0 861.548401 96.0 883.533508 35.0 885.549316 999.0 886.552979 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329188 PEPMASS=619.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 448.1575 Da; putative annotation: N/A; putative formula: C32H20N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329188 SCANS=7649 65.039001 38.0 67.018402 19.0 69.034103 39.0 71.013298 39.0 81.034203 105.0 99.045097 18.0 108.021698 37.0 109.029503 662.0 111.008797 13.0 125.024399 13.0 127.0401 671.0 143.035004 80.0 153.019394 18.0 171.029907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329189 PEPMASS=506.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.0886 Da; putative annotation: N/A; putative formula: C10H17N7O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329189 SCANS=7650 52.1054 24.0 60.4855 21.0 61.159 20.0 69.760399 22.0 71.014 48.0 75.009003 84.0 85.029999 405.0 95.014397 199.0 99.009499 139.0 100.933701 35.0 103.004204 45.0 106.521599 22.0 107.050797 60.0 111.0093 24.0 113.0252 853.0 115.004204 38.0 116.898102 25.0 117.019897 75.0 125.007301 87.0 129.019897 44.0 129.038193 23.0 130.945099 26.0 135.046097 433.0 149.879105 22.0 162.032898 28.0 168.050201 153.0 175.026306 203.0 183.288605 24.0 193.082703 23.0 206.083801 54.0 209.183304 30.0 243.047607 22.0 289.789612 24.0 299.785492 25.0 324.941315 23.0 343.599304 23.0 488.110809 24.0 497.184906 62.0 506.116608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329190 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 224.0688 Da; putative annotation: N/A; putative formula: C11H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098451_n:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329190 SCANS=7651 59.012402 108.0 65.785698 50.0 66.6269 45.0 67.097198 41.0 68.996498 55.0 69.036903 44.0 81.033302 71.0 83.0485 50.0 85.028297 52.0 91.902496 82.0 112.9841 109.0 115.012199 48.0 115.038696 76.0 121.028198 96.0 123.007301 70.0 125.023201 57.0 125.505302 57.0 137.0233 100.0 138.031601 93.0 153.018707 58.0 153.054794 214.0 159.1008 52.0 165.054596 62.0 182.020493 345.0 193.049896 67.0 195.064606 93.0 197.0448 999.0 208.037506 226.0 223.060394 353.0 289.070404 76.0 353.15921 117.0 353.198395 75.0 421.194794 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329191 PEPMASS=486.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 3.0084 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329191 SCANS=7652 61.983101 10.0 119.942497 10.0 152.989594 26.0 227.031097 34.0 245.044205 10.0 255.228195 999.0 256.230591 21.0 257.237213 10.0 258.241211 16.0 391.223907 16.0 481.769714 10.0 483.273193 841.0 486.104309 10.0 486.274689 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329192 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329192 SCANS=7653 59.0131 17.0 71.013199 88.0 81.034698 29.0 83.013397 16.0 85.028999 40.0 93.033997 43.0 95.013496 33.0 101.024399 53.0 107.013603 21.0 108.0215 627.0 109.029503 195.0 111.0084 29.0 113.024597 49.0 121.029404 93.0 122.037003 25.0 123.008499 54.0 123.044601 147.0 124.0159 17.0 125.0243 55.0 137.024994 209.0 138.031494 37.0 139.004196 16.0 139.039902 25.0 150.031006 35.0 151.003998 82.0 151.040802 23.0 152.0121 999.0 153.019897 228.0 153.055603 151.0 165.056793 22.0 166.026596 37.0 167.0354 478.0 168.006302 20.0 168.043503 164.0 169.050095 17.0 179.034805 22.0 181.013702 41.0 181.051102 29.0 182.022995 50.0 183.029297 129.0 183.066498 395.0 197.046997 138.0 296.053314 33.0 297.061096 311.0 311.078186 341.0 326.067108 15.0 327.069092 31.0 341.087189 17.0 495.112793 107.0 495.154602 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329193 PEPMASS=489.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 310.1204 Da; putative annotation: N/A; putative formula: C19H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B9_Apple_Apple1:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329193 SCANS=7654 57.033699 31.0 59.013302 611.0 60.986301 65.0 61.987801 30.0 69.033897 33.0 71.0131 323.0 72.992302 29.0 73.028999 81.0 75.008202 28.0 81.034203 25.0 83.013298 21.0 83.049896 24.0 85.029099 99.0 87.008102 29.0 87.044296 48.0 89.0243 231.0 97.029503 207.0 99.044601 55.0 101.024399 239.0 107.050201 17.0 112.985603 28.0 113.024597 100.0 113.060799 20.0 119.034599 79.0 123.008102 28.0 123.045601 19.0 125.061096 62.0 138.032898 24.0 145.050095 18.0 158.959305 15.0 187.0952 17.0 197.0466 15.0 199.077194 76.0 211.076904 59.0 211.589798 15.0 213.092499 24.0 225.092804 258.0 237.093399 15.0 267.825989 15.0 278.984894 30.0 298.993408 23.0 304.824799 15.0 309.114685 281.0 311.078094 18.0 329.137512 33.0 363.883301 16.0 451.11911 51.0 489.178101 999.0 489.25 39.0 489.280792 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329194 PEPMASS=750.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 552.3649 Da; putative annotation: N/A; putative formula: C28H44N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:54:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329194 SCANS=7655 81.035103 60.0 82.030296 253.0 84.046204 37.0 85.0299 34.0 92.051498 56.0 94.030602 108.0 98.025703 14.0 107.038803 12.0 108.0467 797.0 109.031303 12.0 110.026199 20.0 110.0625 43.0 111.046501 12.0 112.041702 241.0 124.0411 99.0 126.056999 47.0 136.040497 999.0 198.039597 252.0 551.357483 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329195 PEPMASS=492.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU031052 Ingliforib|5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:7024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329195 SCANS=7656 55.0965 18.0 122.211601 21.0 145.878296 17.0 149.060394 29.0 150.011505 34.0 150.064407 23.0 193.017593 921.0 234.019806 60.0 295.065399 32.0 323.058014 22.0 325.075287 999.0 353.070892 38.0 456.134186 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329196 PEPMASS=645.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 448.1582 Da; putative annotation: N/A; putative formula: C24H26N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54RM_BESC-56-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1051:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329196 SCANS=7657 123.008904 162.0 137.024399 13.0 138.032303 598.0 147.910797 18.0 147.921097 24.0 147.929901 18.0 147.948898 10.0 153.055801 235.0 161.024597 11.0 166.998703 71.0 173.502197 10.0 182.022095 660.0 182.036407 14.0 197.045593 999.0 197.056107 14.0 202.078796 367.0 202.095901 87.0 202.100494 51.0 202.107193 27.0 359.098602 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329197 PEPMASS=695.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 354.2775 Da; putative annotation: N/A; putative formula: C22H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096909_n:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329197 SCANS=7658 51.062401 43.0 53.393799 41.0 55.674599 39.0 59.012299 126.0 59.6026 40.0 63.0154 41.0 71.012199 191.0 75.4916 51.0 83.012199 132.0 87.007301 47.0 89.022797 199.0 101.022903 99.0 103.163399 47.0 113.022903 202.0 115.038002 65.0 119.033401 67.0 123.130501 45.0 125.095901 146.0 143.033707 111.0 157.085602 75.0 161.044006 69.0 171.137894 999.0 179.055405 102.0 182.2267 48.0 187.097107 99.0 209.0802 62.0 216.611404 46.0 243.125397 51.0 244.918396 52.0 262.898804 51.0 299.260406 70.0 317.723907 55.0 323.0979 310.0 341.108887 685.0 341.197998 58.0 362.273193 54.0 404.500702 55.0 463.497101 54.0 492.046387 62.0 495.246613 124.0 613.736023 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329198 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 226.1571 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329198 SCANS=7659 57.033199 171.0 59.012501 465.0 70.292297 192.0 71.012299 237.0 85.027901 999.0 87.007401 245.0 95.012497 349.0 113.023003 768.0 132.954102 217.0 163.422897 193.0 173.843506 237.0 181.158798 511.0 225.150208 536.0 249.723495 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329199 PEPMASS=513.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cryptochlorogenic acid (delta mass: 160.0161 Da; putative annotation: N/A; putative formula: C9H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329199 SCANS=7660 71.012604 12.0 93.033302 86.0 105.033203 11.0 111.0439 22.0 123.043999 18.0 133.028397 170.0 134.031799 14.0 135.044098 215.0 137.023499 46.0 150.030899 14.0 151.038895 13.0 155.034103 57.0 161.023193 40.0 173.044693 999.0 174.048096 21.0 174.954803 13.0 177.0186 61.0 179.034103 508.0 191.055405 253.0 203.033997 12.0 351.072113 88.0 352.076813 18.0 353.087708 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329200 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 344.1624 Da; putative annotation: N/A; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C4:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329200 SCANS=7661 54.8027 60.0 57.033699 116.0 59.013199 408.0 59.015701 86.0 62.715302 66.0 68.697304 67.0 71.013298 354.0 79.877899 71.0 82.8908 84.0 83.898399 80.0 85.0289 93.0 89.024002 291.0 90.415901 75.0 101.0243 153.0 113.024696 91.0 158.605698 83.0 165.055695 174.0 167.035095 294.0 172.0802 72.0 181.050903 108.0 190.417801 79.0 196.074402 151.0 284.053589 82.0 311.077515 110.0 361.166687 351.0 373.16861 87.0 376.152405 135.0 391.175812 999.0 441.621887 84.0 457.34021 111.0 523.215881 286.0 523.509888 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329201 PEPMASS=1209.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vicenin-2 (delta mass: 616.1381 Da; putative annotation: N/A; putative formula: C37H20N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329201 SCANS=7662 86.982803 14.0 87.122101 14.0 91.796898 41.0 91.803001 30.0 101.022903 17.0 117.033501 21.0 135.043396 29.0 191.033997 25.0 226.1138 14.0 233.045303 16.0 282.052887 14.0 283.061615 16.0 295.061798 25.0 296.068298 14.0 297.076294 172.0 307.0625 17.0 311.055603 37.0 323.056091 49.0 325.071503 160.0 328.059509 63.0 335.05719 37.0 337.071503 30.0 351.053314 21.0 353.021515 31.0 353.066101 999.0 353.111786 26.0 354.069885 54.0 355.082001 20.0 356.053986 28.0 365.066803 87.0 367.081604 21.0 383.076599 590.0 384.081085 26.0 393.04541 23.0 395.077087 78.0 413.087006 64.0 425.088287 37.0 455.098694 38.0 473.107788 390.0 474.112 46.0 495.078888 20.0 503.117493 140.0 575.135986 22.0 581.071411 14.0 588.60022 14.0 593.150574 720.0 594.151611 61.0 738.58783 17.0 1173.816162 19.0 1185.787476 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329202 PEPMASS=881.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 720.2082 Da; putative annotation: N/A; putative formula: C39H28N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329202 SCANS=7663 71.008499 34.0 71.012398 525.0 73.028 102.0 75.1437 21.0 75.148003 17.0 75.754601 18.0 83.012299 36.0 85.028 176.0 86.384804 19.0 87.007401 63.0 89.023003 933.0 90.026199 46.0 95.012398 46.0 96.958504 32.0 97.028198 54.0 99.007301 56.0 101.023003 633.0 102.026299 40.0 102.089897 23.0 102.292397 28.0 113.023003 999.0 114.026199 65.0 119.0336 347.0 120.036903 24.0 121.610901 22.0 121.882301 25.0 125.023003 104.0 131.033707 103.0 143.033997 136.0 149.044998 36.0 161.044495 509.0 179.054993 720.0 180.058304 30.0 197.503403 21.0 203.055099 28.0 216.853806 26.0 221.065903 362.0 222.069794 57.0 223.070694 27.0 263.077606 69.0 281.088287 38.0 323.095093 27.0 335.485107 21.0 341.109589 69.0 383.118713 219.0 384.123505 30.0 445.230408 22.0 489.728607 22.0 503.161285 75.0 539.136597 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329203 PEPMASS=363.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzophenone-2 (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329203 SCANS=7664 71.012398 22.0 89.0383 18.0 105.033401 64.0 108.020302 32.0 109.028099 954.0 109.999702 21.0 111.007301 19.0 121.028 19.0 123.007401 24.0 133.028305 151.0 135.007797 22.0 135.044006 24.0 136.015106 91.0 137.023193 48.0 147.008301 15.0 147.044403 17.0 148.015701 20.0 149.023193 51.0 151.002502 26.0 151.038895 30.0 161.025208 16.0 167.033997 122.0 173.059998 34.0 175.0392 49.0 177.018295 746.0 179.034195 42.0 181.404495 16.0 183.044601 39.0 191.034103 18.0 199.038803 69.0 201.054199 32.0 207.0289 83.0 209.0448 200.0 217.049896 30.0 227.0345 89.0 235.0242 999.0 243.030197 36.0 245.044998 336.0 247.061996 17.0 253.034897 692.0 253.0616 29.0 256.037201 16.0 257.045898 22.0 271.024292 213.0 273.0401 15.0 275.056 30.0 287.055511 26.0 289.035797 15.0 303.051392 36.0 363.071594 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329204 PEPMASS=217.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B11_71:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329204 SCANS=7665 55.017899 39.0 57.0336 100.0 69.033699 54.0 71.0131 11.0 71.0494 11.0 72.992401 15.0 81.033897 32.0 83.0131 28.0 83.0495 19.0 85.0289 167.0 95.013397 89.0 96.969299 13.0 99.008301 16.0 99.0448 50.0 111.044899 13.0 113.0243 799.0 125.0242 99.0 137.024597 26.0 139.003494 197.0 155.034607 19.0 157.014008 650.0 173.045898 11.0 199.024796 60.0 217.035202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329205 PEPMASS=328.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 149.0507 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329205 SCANS=7666 59.013599 224.0 71.013702 179.0 72.009102 29.0 73.029503 13.0 74.024696 32.0 79.957397 32.0 80.965202 67.0 85.029297 48.0 88.040298 17.0 89.0242 158.0 99.056099 12.0 100.040298 42.0 101.0242 80.0 112.937202 34.0 113.024002 58.0 113.0355 19.0 114.056 13.0 119.035301 58.0 124.007401 150.0 127.051201 17.0 128.035904 13.0 130.087402 125.0 131.035095 34.0 132.030396 39.0 140.021301 12.0 145.062302 17.0 146.970596 12.0 148.043793 999.0 166.051804 16.0 168.015701 84.0 169.0168 44.0 172.010696 15.0 179.056595 15.0 179.9561 19.0 186.026199 67.0 196.0103 41.0 197.0121 44.0 202.048599 13.0 214.020996 81.0 214.038406 16.0 216.0728 43.0 244.067993 28.0 248.070908 18.0 251.063095 12.0 259.912689 33.0 260.045288 45.0 260.125488 19.0 282.099396 37.0 328.030487 78.0 328.1026 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329206 PEPMASS=203.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-7-methylquinoline-3-carbaldehyde (delta mass: 17.0166 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0109_1:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329206 SCANS=7667 51.0159 24.0 72.991898 172.0 75.007599 26.0 116.0494 278.0 128.0495 55.0 130.065094 63.0 132.044495 31.0 142.065201 199.0 144.044601 41.0 157.066895 172.0 158.060303 999.0 186.055405 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329207 PEPMASS=457.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 292.1884 Da; putative annotation: N/A; putative formula: C14H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329207 SCANS=7668 92.026199 39.0 93.034103 177.0 95.013298 20.0 108.0214 30.0 136.016403 54.0 137.0242 120.0 165.055496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329208 PEPMASS=381.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 190.0105 Da; putative annotation: N/A; putative formula: C10H8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_159NEG:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329208 SCANS=7669 85.0299 97.0 87.0093 187.0 96.020599 13.0 111.009499 873.0 124.015999 61.0 129.020096 45.0 166.014008 11.0 167.022202 799.0 173.009995 29.0 189.004501 36.0 191.021103 999.0 213.003006 30.0 222.957306 12.0 238.952393 28.0 301.021393 24.0 363.02179 20.0 381.032715 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329209 PEPMASS=809.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3983 Da; putative annotation: N/A; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329209 SCANS=7670 59.012901 106.0 62.245899 42.0 62.380798 45.0 67.0951 47.0 71.012901 246.0 72.553299 44.0 72.992104 219.0 75.007896 173.0 80.102898 57.0 83.477898 44.0 85.028702 186.0 89.023499 113.0 89.435097 46.0 89.9366 50.0 94.712601 44.0 97.931396 45.0 98.160301 50.0 99.007896 113.0 101.023697 73.0 101.545403 53.0 103.002899 74.0 113.023697 505.0 114.631302 46.0 117.710602 49.0 131.034302 60.0 131.866302 50.0 138.419998 46.0 155.963104 45.0 175.024094 125.0 193.035004 339.0 208.267593 46.0 214.3759 46.0 303.354187 286.0 303.376312 323.0 351.056396 702.0 568.426819 50.0 718.612915 58.0 809.433777 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329210 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 328.1684 Da; putative annotation: N/A; putative formula: C21H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096993_n:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329210 SCANS=7671 55.0172 14.0 57.032799 17.0 59.012402 596.0 59.015301 23.0 59.016701 18.0 71.012398 380.0 72.991302 17.0 73.028099 54.0 75.007004 10.0 83.012398 43.0 85.028099 87.0 87.006897 23.0 89.023003 392.0 95.012497 37.0 99.007004 22.0 101.023102 392.0 109.027702 19.0 111.007401 11.0 113.023102 187.0 119.025803 11.0 119.033699 164.0 119.047501 13.0 122.036102 34.0 131.033905 12.0 135.044006 54.0 137.059692 31.0 143.033203 16.0 149.058899 20.0 161.044601 11.0 163.075394 29.0 165.055099 45.0 197.044693 10.0 313.145905 14.0 327.160706 148.0 331.156311 13.0 345.171112 999.0 507.223999 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329211 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 144.0419 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARIC ACID; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:4587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329211 SCANS=7672 51.869099 25.0 57.031399 48.0 57.033901 515.0 58.005199 29.0 59.013199 468.0 65.613503 27.0 71.013298 241.0 73.028999 64.0 85.028999 38.0 89.024101 119.0 93.606796 30.0 99.044998 445.0 101.024399 478.0 111.735802 31.0 113.023804 45.0 119.050201 173.0 125.024399 78.0 125.776398 29.0 161.0457 142.0 163.0401 90.0 163.061096 288.0 169.447998 28.0 180.059601 29.0 181.071701 999.0 183.011902 300.0 199.930298 33.0 223.082001 179.0 279.964813 31.0 325.114899 329.0 325.183594 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329212 PEPMASS=537.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 356.183 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329212 SCANS=7673 54.483601 12.0 55.0182 44.0 57.033901 25.0 58.0051 26.0 59.0103 25.0 59.013199 477.0 60.465199 12.0 63.403702 12.0 67.748398 13.0 69.033997 13.0 71.013298 573.0 72.992599 52.0 73.0289 146.0 83.013397 120.0 85.029198 244.0 87.0084 54.0 89.024101 119.0 95.013802 39.0 99.008698 62.0 101.024399 426.0 103.039902 53.0 113.024498 152.0 119.035202 39.0 124.716202 14.0 125.023903 30.0 125.608902 14.0 126.058197 14.0 131.034607 18.0 133.029297 31.0 135.0457 21.0 137.023697 19.0 143.034393 25.0 145.050598 35.0 151.112503 30.0 152.573105 14.0 159.029602 20.0 161.024094 29.0 161.045807 82.0 163.061203 232.0 179.033905 21.0 182.702606 15.0 193.814606 15.0 205.072006 53.0 268.269989 16.0 329.102905 43.0 331.176605 165.0 375.143585 50.0 456.66449 16.0 477.233887 999.0 517.931824 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329213 PEPMASS=561.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RM_BESC-234-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run774:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329213 SCANS=7674 51.422501 14.0 51.4324 15.0 54.186001 15.0 62.3055 17.0 63.292801 14.0 71.013397 19.0 79.792999 15.0 81.033997 46.0 83.049896 666.0 93.034401 84.0 96.495102 20.0 101.0243 41.0 105.886497 16.0 109.029503 387.0 111.045097 310.0 113.024498 36.0 115.039902 79.0 121.029503 83.0 122.265701 20.0 123.045197 751.0 137.024399 540.0 155.035004 581.0 161.045197 48.0 173.045303 30.0 217.004501 20.0 255.988998 21.0 285.098114 39.0 288.587708 19.0 299.076813 27.0 316.565796 18.0 317.086395 40.0 385.556488 19.0 405.118988 87.0 406.6716 19.0 423.128601 160.0 561.161377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329214 PEPMASS=551.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 402.1173 Da; putative annotation: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one; putative formula: C17H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329214 SCANS=7675 50.715099 48.0 59.012402 425.0 59.189301 43.0 62.606602 45.0 71.012398 495.0 72.309303 47.0 72.9916 172.0 73.492897 46.0 75.094101 43.0 85.027802 71.0 89.022903 877.0 97.028397 65.0 101.023102 209.0 113.023102 132.0 125.0233 316.0 131.033798 152.0 131.070801 66.0 149.044006 242.0 153.053802 58.0 163.099304 50.0 168.384995 58.0 178.064194 67.0 193.086807 117.0 196.073105 114.0 197.045105 319.0 211.097305 735.0 239.055893 999.0 262.09079 51.0 269.066498 120.0 293.088013 139.0 299.077301 310.0 343.104492 83.0 357.505188 58.0 401.129395 64.0 444.222992 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329215 PEPMASS=615.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.2689 Da; putative annotation: N/A; putative formula: C27H32N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329215 SCANS=7676 71.013 116.0 71.013199 218.0 71.013496 320.0 71.013802 294.0 71.014099 181.0 72.992699 78.0 72.992996 90.0 75.008301 119.0 75.008598 157.0 75.008904 124.0 85.028603 136.0 85.028999 294.0 85.029297 464.0 85.029701 491.0 85.030098 327.0 85.030403 164.0 87.008499 111.0 87.008904 144.0 87.0093 110.0 95.013603 120.0 95.014 148.0 95.014503 110.0 99.007797 82.0 99.008301 156.0 99.008698 229.0 99.009201 209.0 99.009697 129.0 103.003502 89.0 103.003998 90.0 113.023003 276.0 113.023598 600.0 113.0242 950.0 113.024696 999.0 113.025299 664.0 113.025902 337.0 113.026497 98.0 117.019302 79.0 159.031204 83.0 159.032104 134.0 159.033096 144.0 159.033997 97.0 175.023697 113.0 175.024704 161.0 175.025803 140.0 175.026901 86.0 439.253387 114.0 439.257812 188.0 439.262207 215.0 439.26651 152.0 439.270905 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329216 PEPMASS=1185.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 616.3471 Da; putative annotation: N/A; putative formula: C32H48N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_RC12_01_3170:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329216 SCANS=7677 91.056602 15.0 127.087997 20.0 128.070099 12.0 146.058594 14.0 153.096603 17.0 155.073898 13.0 184.103806 16.0 188.146393 11.0 198.117203 11.0 205.1306 15.0 213.519897 11.0 223.146301 43.0 226.195297 12.0 236.626007 10.0 237.158905 12.0 240.533203 12.0 241.120605 158.0 242.124802 31.0 253.1259 11.0 262.164001 13.0 276.16629 14.0 282.18219 16.0 287.136414 11.0 308.202698 37.0 309.180695 20.0 326.207489 113.0 327.165588 11.0 327.211212 11.0 386.999298 11.0 428.264709 16.0 466.309601 11.0 569.336121 999.0 570.33313 192.0 571.326477 25.0 614.340088 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329217 PEPMASS=1243.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-oxoheptan-3-yl 6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.beta.-D-glucopyranoside (delta mass: 622.2292 Da; putative annotation: N/A; putative formula: C40H34N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3062:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329217 SCANS=7678 119.0494 60.0 133.062897 12.0 145.028595 205.0 161.059204 160.0 163.0392 418.0 164.044693 18.0 177.054306 101.0 187.036102 28.0 189.090393 95.0 205.049194 512.0 206.049606 11.0 235.060104 324.0 236.064301 29.0 265.071411 999.0 266.072693 125.0 295.132507 110.0 296.138489 20.0 307.079895 15.0 325.092499 719.0 326.094696 63.0 621.233704 209.0 622.235779 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329218 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:5223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329218 SCANS=7679 51.125 22.0 57.033798 69.0 58.062099 22.0 59.013 102.0 62.689499 26.0 63.585499 23.0 64.392899 22.0 66.878098 24.0 71.013199 94.0 79.896301 27.0 87.008003 31.0 87.503799 25.0 89.0242 212.0 90.250099 33.0 99.044998 37.0 101.024803 140.0 101.030098 25.0 112.952797 28.0 113.0242 66.0 113.185997 25.0 119.034897 76.0 128.820602 30.0 136.332199 25.0 137.931 30.0 143.034805 40.0 153.865295 25.0 161.043304 27.0 179.055603 116.0 194.648407 27.0 299.742615 29.0 341.108795 455.0 383.118103 87.0 384.863312 29.0 429.475494 28.0 485.149811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329219 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:7161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329219 SCANS=7680 52.061699 71.0 58.675999 80.0 59.012199 999.0 71.0121 443.0 77.915398 76.0 78.957199 157.0 85.027802 212.0 87.0075 137.0 89.0224 419.0 92.191597 136.0 92.716301 79.0 101.022598 346.0 108.396599 85.0 111.007401 589.0 113.022903 128.0 119.033401 181.0 126.172897 80.0 128.816101 103.0 129.2836 87.0 146.715195 91.0 152.994202 721.0 155.508408 92.0 161.043793 230.0 179.054199 96.0 254.161301 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329220 PEPMASS=310.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-03:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329220 SCANS=7681 59.013199 14.0 62.458302 10.0 70.534798 10.0 72.1381 10.0 72.992699 33.0 85.677803 11.0 87.561096 11.0 95.702103 11.0 96.959999 22.0 97.065804 13.0 99.045097 28.0 100.410103 13.0 111.200401 10.0 116.050797 54.0 134.839493 13.0 142.065994 23.0 146.961502 22.0 158.061096 147.0 159.064301 18.0 174.955994 70.0 175.538498 11.0 182.064606 15.0 186.056 78.0 189.129593 13.0 197.002701 13.0 204.058807 12.0 204.066696 999.0 205.070099 103.0 219.175797 18.0 223.087997 20.0 237.186295 17.0 242.0858 16.0 263.1651 14.0 267.160614 15.0 267.184113 14.0 267.196899 73.0 272.135315 12.0 275.374908 12.0 293.175598 31.0 309.128693 67.0 309.17099 19.0 309.629211 43.0 310.127014 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329221 PEPMASS=537.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 208.0572 Da; putative annotation: N/A; putative formula: C11H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:8694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329221 SCANS=7682 51.449001 43.0 53.410599 60.0 54.317501 56.0 57.033798 57.0 57.2188 60.0 59.013302 83.0 60.773102 48.0 65.844002 51.0 74.113197 65.0 84.325104 57.0 91.913498 122.0 117.084396 66.0 121.029503 201.0 125.0243 107.0 149.060898 120.0 155.407104 68.0 164.917694 62.0 165.055496 652.0 167.227493 66.0 169.013794 129.0 179.071198 829.0 180.074707 87.0 200.474396 82.0 212.302597 65.0 212.547699 67.0 219.214493 60.0 253.268997 77.0 308.998993 68.0 311.130005 111.0 329.139313 999.0 330.143585 192.0 336.661407 73.0 351.973114 63.0 379.156891 70.0 490.826904 70.0 494.460999 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329222 PEPMASS=555.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 380.1453 Da; putative annotation: N/A; putative formula: C16H24N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_10:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329222 SCANS=7683 57.033001 46.0 59.012199 240.0 64.204399 22.0 66.042801 19.0 71.012199 161.0 72.991699 23.0 73.028 25.0 75.007103 166.0 85.027802 491.0 87.007103 101.0 89.0224 27.0 95.012299 174.0 99.007103 155.0 103.002296 51.0 105.756798 21.0 113.022797 999.0 115.001701 24.0 117.017998 42.0 123.080002 449.0 129.017502 106.0 147.028595 29.0 153.050507 22.0 167.069901 143.0 175.0233 265.0 183.064606 30.0 211.059998 405.0 243.086304 648.0 311.075195 43.0 379.138611 106.0 384.761505 21.0 407.279205 435.0 555.170715 363.0 555.315674 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329223 PEPMASS=474.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 190.011 Da; putative annotation: N/A; putative formula: C6H6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329223 SCANS=7684 55.334301 22.0 59.013 54.0 64.902802 26.0 64.969299 65.0 71.0131 191.0 72.3834 23.0 76.9851 24.0 78.084198 26.0 88.601501 29.0 99.008598 405.0 111.772202 28.0 113.024399 30.0 117.019203 38.0 133.013397 31.0 141.001404 414.0 142.9991 38.0 153.118698 27.0 161.009201 999.0 164.075302 60.0 169.133102 26.0 176.833206 32.0 189.003799 290.0 198.058899 301.0 240.107193 46.0 284.096588 833.0 285.100098 36.0 384.057098 37.0 389.661102 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329224 PEPMASS=859.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 684.1474 Da; putative annotation: N/A; putative formula: C34H24N10O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329224 SCANS=7685 57.033699 26.0 59.013 123.0 71.0131 55.0 72.992401 13.0 75.008003 57.0 85.0289 358.0 87.008202 23.0 89.023804 16.0 95.013397 142.0 99.0084 105.0 103.003403 62.0 113.0243 999.0 114.027603 21.0 115.003502 27.0 117.019203 38.0 129.019196 34.0 157.014206 18.0 175.024704 311.0 253.050705 978.0 254.054001 65.0 429.082397 121.0 430.085297 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329225 PEPMASS=381.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.0188 Da; putative annotation: N/A; putative formula: C6H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329225 SCANS=7686 59.0131 85.0 71.013199 300.0 73.372498 37.0 75.094101 32.0 77.761002 35.0 85.029099 332.0 89.024597 37.0 95.013702 67.0 96.959999 80.0 99.008797 79.0 103.003601 84.0 113.024498 917.0 115.003998 84.0 116.017403 38.0 135.056595 57.0 136.040298 151.0 137.024796 408.0 138.323898 38.0 150.3022 38.0 151.041107 50.0 154.062302 66.0 158.082703 46.0 159.0065 148.0 171.012894 91.0 175.024994 221.0 178.019302 44.0 179.046494 179.0 198.991501 49.0 204.029099 52.0 219.028305 219.0 247.025497 41.0 250.969299 289.0 261.006714 52.0 278.064789 41.0 334.005707 189.0 335.004395 69.0 335.039398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329226 PEPMASS=597.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 422.1146 Da; putative annotation: N/A; putative formula: C19H22N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329226 SCANS=7687 59.013 113.0 71.0131 57.0 72.992302 13.0 75.008003 71.0 85.028999 299.0 87.008003 13.0 95.013496 133.0 99.008499 88.0 103.003403 86.0 113.0243 999.0 115.003601 14.0 117.019402 42.0 126.551399 10.0 129.019394 21.0 156.012695 37.0 162.056 656.0 163.059906 13.0 175.024704 341.0 187.007202 14.0 214.054199 20.0 258.044312 75.0 292.124786 12.0 294.008087 15.0 307.124603 10.0 316.006012 15.0 338.088409 532.0 339.091492 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329227 PEPMASS=1679.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 1002.4615 Da; putative annotation: N/A; putative formula: C69H66N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329227 SCANS=7688 101.024597 28.0 113.025703 44.0 113.060699 20.0 121.101799 16.0 125.023903 11.0 127.0765 11.0 139.112396 191.0 143.033707 11.0 161.044907 19.0 165.092102 48.0 183.102203 676.0 184.105392 51.0 197.120193 12.0 225.112595 38.0 309.141602 10.0 327.144287 222.0 328.151215 28.0 345.156189 70.0 493.246796 240.0 494.247101 43.0 511.256195 269.0 512.259521 48.0 553.261292 17.0 673.305908 12.0 677.354919 999.0 678.357727 281.0 679.36322 39.0 719.377686 15.0 839.406494 80.0 840.403625 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329228 PEPMASS=296.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 117.0785 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-2-E049_IR002_281:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329228 SCANS=7689 59.012199 157.0 71.0121 103.0 89.022697 102.0 101.022697 56.0 113.022797 44.0 116.070099 999.0 119.0336 12.0 179.055099 17.0 198.0737 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329229 PEPMASS=557.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid - 40.0 eV (delta mass: 370.2357 Da; putative annotation: N/A; putative formula: C20H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B7_Apple_Apple1:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329229 SCANS=7690 57.033798 27.0 97.065598 91.0 123.081902 38.0 125.097 999.0 143.107895 261.0 169.087006 12.0 187.097504 702.0 243.123703 58.0 261.135406 108.0 313.237305 10.0 387.237396 85.0 431.226288 86.0 557.332886 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329230 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 372.1579 Da; putative annotation: N/A; putative formula: C13H30N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E9_Bell_pepper:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329230 SCANS=7691 55.018002 55.0 57.033901 38.0 58.005402 17.0 59.013199 925.0 71.013 549.0 72.992599 42.0 73.029099 108.0 83.013496 94.0 85.028801 197.0 87.008202 49.0 89.024101 341.0 95.013397 55.0 99.008301 48.0 101.0243 473.0 113.024498 195.0 119.034698 114.0 124.017403 28.0 125.0243 25.0 138.031693 10.0 139.039993 63.0 143.035202 18.0 161.025101 37.0 173.060501 28.0 187.076294 26.0 189.055405 18.0 191.070999 18.0 203.072098 11.0 253.051804 19.0 271.061493 35.0 279.065491 25.0 283.058807 37.0 296.068695 11.0 298.08429 23.0 310.082306 11.0 311.097412 38.0 325.111206 38.0 326.078705 44.0 327.086304 11.0 328.092987 21.0 329.104797 38.0 341.104889 175.0 341.14151 10.0 343.120209 62.0 356.129303 75.0 359.112213 202.0 371.147888 98.0 374.136292 330.0 389.160889 999.0 536.18988 10.0 551.208679 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329231 PEPMASS=282.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 71.9776 Da; putative annotation: N/A; putative formula: CN2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:3020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329231 SCANS=7692 55.0187 97.0 59.006001 114.0 61.984501 227.0 83.014999 97.0 87.004501 97.0 89.997704 97.0 100.000702 97.0 100.974197 97.0 111.999901 97.0 119.053497 97.0 126.088699 97.0 127.021599 97.0 134.013306 97.0 136.077698 227.0 137.020294 97.0 140.024094 97.0 168.013504 114.0 170.014206 97.0 180.065002 97.0 183.013306 97.0 184.001404 97.0 187.012299 97.0 195.102798 97.0 210.028198 644.0 211.011002 227.0 213.858307 97.0 218.135895 97.0 220.066406 97.0 223.133408 97.0 238.018799 999.0 240.117905 97.0 240.909103 97.0 241.902603 97.0 244.064896 97.0 282.007202 114.0 282.250305 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329232 PEPMASS=411.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Leu (delta mass: 118.0431 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329232 SCANS=7693 62.245399 35.0 64.370796 35.0 65.0411 44.0 66.419701 37.0 69.048401 36.0 71.065002 38.0 71.709602 57.0 71.715103 39.0 107.0495 119.0 119.0495 77.0 130.086594 622.0 134.060898 64.0 141.102798 135.0 143.1185 112.0 169.097504 93.0 186.780502 39.0 187.1082 166.0 189.950699 35.0 193.606003 38.0 232.134293 148.0 232.780807 47.0 249.159897 93.0 280.098114 125.0 293.151093 999.0 411.194885 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329233 PEPMASS=595.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 506.2001 Da; putative annotation: N/A; putative formula: C28H26N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329233 SCANS=7694 53.983299 106.0 57.9846 111.0 59.012402 999.0 63.469101 100.0 71.012299 518.0 72.991501 117.0 74.993401 124.0 75.193703 101.0 76.219704 109.0 81.004097 113.0 84.102402 106.0 85.027901 163.0 88.206596 115.0 88.986504 274.0 89.023102 743.0 91.8004 127.0 101.023201 561.0 113.023003 369.0 116.927399 160.0 119.0336 200.0 121.728798 120.0 135.043198 205.0 142.158997 121.0 161.023697 286.0 167.033798 189.0 171.673492 136.0 197.0448 142.0 207.101303 178.0 225.1129 296.0 387.166504 507.0 405.522491 130.0 409.218109 155.0 505.914703 129.0 569.32428 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329234 PEPMASS=676.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 392.2917 Da; putative annotation: N/A; putative formula: C18H41N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_R:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329234 SCANS=7695 51.033699 10.0 61.987598 83.0 63.961601 63.0 64.969498 89.0 67.453003 10.0 100.229103 11.0 112.985901 16.0 114.650002 11.0 115.7099 12.0 134.914703 10.0 139.993698 62.0 141.001495 438.0 164.074997 112.0 166.852493 10.0 191.638397 11.0 198.059402 370.0 199.061798 14.0 240.106705 62.0 266.985413 84.0 284.096191 999.0 285.099091 111.0 286.992096 25.0 306.998505 14.0 311.566986 12.0 369.074005 23.0 395.551086 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329235 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1781 Da; putative annotation: N/A; putative formula: C22H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329235 SCANS=7696 57.033901 28.0 59.013199 145.0 71.013298 47.0 72.992599 16.0 75.008202 134.0 85.029099 356.0 87.0084 47.0 89.024002 27.0 95.013603 143.0 99.008598 153.0 103.003601 69.0 111.008797 11.0 113.024498 999.0 114.027802 18.0 115.003799 34.0 117.019302 75.0 121.065903 240.0 129.019302 54.0 157.014099 24.0 175.024902 241.0 201.022705 38.0 279.086395 21.0 297.097992 832.0 298.101196 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329236 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Traumatic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:10628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329236 SCANS=7697 52.801201 40.0 57.023998 43.0 57.6991 51.0 59.0131 86.0 60.6376 44.0 61.687 43.0 63.958801 43.0 65.007103 51.0 76.834099 55.0 85.932899 46.0 92.5951 54.0 92.681801 49.0 101.024002 125.0 102.746101 55.0 111.081497 69.0 165.128204 299.0 166.1315 76.0 174.956299 82.0 180.287704 56.0 183.138901 829.0 184.1427 65.0 187.941696 50.0 191.754395 53.0 201.601105 55.0 216.285599 62.0 227.128799 999.0 228.131699 134.0 272.439301 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329237 PEPMASS=471.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.1995 Da; putative annotation: N/A; putative formula: C18H32O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_101NEG:scan:5274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329237 SCANS=7698 55.1208 33.0 58.499901 28.0 58.799801 28.0 60.881401 37.0 75.009102 39.0 76.1539 34.0 80.524101 29.0 85.030296 286.0 87.009201 47.0 91.508499 36.0 95.014801 147.0 96.9608 66.0 99.009399 114.0 103.004501 69.0 113.025597 705.0 114.381897 30.0 115.004601 35.0 117.020302 53.0 120.293198 29.0 129.020798 47.0 135.046402 64.0 145.0224 38.0 175.026199 124.0 196.667007 35.0 280.170502 85.0 295.194885 255.0 471.118408 159.0 471.227997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329238 PEPMASS=464.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.9489 Da; putative annotation: N/A; putative formula: C8H6N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_106NEG:scan:5674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329238 SCANS=7699 71.014099 76.0 74.025002 25.0 75.009102 60.0 85.0299 502.0 87.0093 52.0 89.024902 27.0 95.014397 226.0 96.960701 63.0 99.0093 152.0 103.004204 54.0 111.0093 14.0 113.025002 999.0 115.004204 36.0 117.020103 53.0 129.020203 41.0 157.015198 25.0 167.022202 11.0 175.025894 211.0 288.227692 11.0 288.942993 178.0 397.175415 11.0 397.208191 181.0 464.264893 28.0 464.305115 263.0 464.348206 32.0 464.976501 174.0 465.193604 12.0 465.219391 11.0 465.252594 293.0 465.307709 70.0 465.359589 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329239 PEPMASS=513.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 364.1002 Da; putative annotation: N/A; putative formula: C27H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329239 SCANS=7700 57.033001 109.0 59.012402 837.0 65.604599 85.0 71.012398 784.0 72.991997 84.0 75.007301 809.0 78.957603 130.0 85.027802 169.0 87.006798 102.0 89.022903 213.0 96.958603 999.0 96.968201 411.0 101.023102 152.0 113.023201 342.0 121.370102 88.0 122.758102 95.0 126.903999 260.0 129.0186 136.0 131.033997 216.0 147.028793 133.0 180.420197 90.0 203.004898 106.0 213.3974 107.0 513.148071 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329240 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Gly (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CCP-dil:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329240 SCANS=7701 58.028702 193.0 72.007896 15.0 74.023697 370.0 74.028503 12.0 87.055298 19.0 90.0009 19.0 97.039703 18.0 99.055298 335.0 99.062599 10.0 113.0709 25.0 118.050003 38.0 120.011803 38.0 125.034798 14.0 131.045197 86.0 141.995697 10.0 143.045303 999.0 160.006897 20.0 177.033203 414.0 184.877304 14.0 187.071396 38.0 219.745605 24.0 220.845505 18.0 221.059601 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329241 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329241 SCANS=7702 57.034401 65.0 57.972 40.0 59.013901 999.0 68.995697 46.0 71.013901 310.0 71.843803 39.0 78.959099 384.0 85.029503 264.0 89.0243 225.0 89.029198 40.0 101.024902 110.0 103.040298 371.0 113.025101 41.0 119.035004 59.0 152.905304 83.0 162.629807 45.0 265.092987 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329242 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 122.0365 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03215:scan:4098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329242 SCANS=7703 57.034 72.0 59.013302 120.0 71.013603 36.0 71.049896 33.0 72.992897 37.0 83.050102 34.0 85.029297 57.0 93.0345 46.0 99.045303 50.0 111.045097 74.0 113.024597 44.0 115.9207 35.0 116.920799 53.0 116.928497 144.0 117.928596 175.0 121.029404 190.0 123.045403 48.0 123.081497 33.0 135.081696 55.0 137.0242 51.0 139.076401 45.0 149.097198 50.0 151.076508 41.0 155.035004 53.0 163.076401 76.0 163.112701 100.0 165.067001 36.0 165.091995 74.0 173.045502 999.0 179.071396 41.0 179.107803 41.0 189.091995 69.0 189.128403 106.0 191.107605 82.0 193.087006 33.0 207.1026 125.0 207.138901 194.0 215.107697 35.0 233.081894 32.0 233.117996 169.0 251.015396 39.0 251.092804 89.0 251.128693 362.0 277.108307 86.0 294.974915 68.0 295.004791 81.0 295.082611 125.0 295.118896 652.0 295.136993 99.0 295.155701 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329243 PEPMASS=563.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 388.2612 Da; putative annotation: N/A; putative formula: C24H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_1:scan:3085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329243 SCANS=7704 57.0336 14.0 59.012798 110.0 62.586102 20.0 62.589901 11.0 68.994499 16.0 71.012703 116.0 72.992104 36.0 73.028397 19.0 75.007698 168.0 79.956398 30.0 80.964302 12.0 85.028397 339.0 85.034203 17.0 87.007599 93.0 89.023399 60.0 95.012703 112.0 96.810997 11.0 99.007698 188.0 101.023399 14.0 103.002602 72.0 111.0075 22.0 112.984596 70.0 112.999901 12.0 113.014 19.0 113.0233 999.0 113.042099 10.0 114.026802 24.0 115.002502 49.0 117.018303 101.0 129.018204 71.0 139.002808 19.0 150.067596 42.0 157.013199 60.0 163.059799 11.0 163.0755 336.0 164.0784 22.0 175.023804 360.0 176.027206 12.0 206.996201 90.0 207.998093 12.0 223.169098 33.0 334.990692 11.0 386.244812 15.0 387.251312 834.0 388.256012 109.0 482.994598 11.0 501.283997 21.0 545.280823 15.0 562.312988 54.0 563.28418 850.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329244 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 40.0305 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329244 SCANS=7705 73.028 10.0 79.053902 52.0 80.963799 14.0 81.033096 22.0 83.012398 104.0 105.033203 269.0 121.064598 62.0 123.0438 999.0 147.0439 62.0 149.023193 466.0 161.0448 14.0 165.054596 436.0 167.033905 286.0 207.065506 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329245 PEPMASS=414.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 147.0351 Da; putative annotation: N/A; putative formula: C7H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0180_3:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329245 SCANS=7706 60.244499 12.0 61.987099 13.0 66.767601 11.0 91.1119 11.0 95.82 15.0 97.238503 14.0 112.9841 51.0 123.352997 12.0 135.024506 18.0 135.029999 343.0 135.728806 11.0 136.033203 23.0 145.012802 16.0 146.026901 61.0 161.061401 12.0 174.179199 11.0 190.964401 19.0 223.364105 11.0 236.172897 11.0 267.056793 26.0 267.073303 999.0 267.089294 17.0 268.075714 40.0 323.008514 49.0 324.01001 30.0 366.996796 18.0 389.956207 11.0 396.697113 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329246 PEPMASS=823.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 346.1412 Da; putative annotation: N/A; putative formula: C19H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329246 SCANS=7707 52.804199 14.0 53.0966 13.0 53.899799 14.0 59.013302 20.0 64.184898 14.0 64.618103 12.0 67.1287 12.0 71.013298 23.0 83.049797 154.0 83.051804 13.0 86.760696 14.0 87.519203 17.0 89.0243 27.0 98.028801 14.0 109.029404 104.0 121.029404 265.0 125.4711 14.0 147.045395 66.0 157.232193 14.0 165.055496 244.0 165.061401 20.0 166.058701 19.0 179.071106 219.0 180.075302 20.0 191.6978 15.0 191.706497 16.0 205.086807 645.0 205.096207 21.0 206.090897 66.0 253.651001 18.0 279.685303 17.0 281.285797 16.0 299.990906 48.0 315.014709 144.0 316.019592 26.0 327.102997 19.0 327.123505 999.0 327.143585 25.0 328.127106 178.0 329.131805 20.0 345.134491 215.0 346.138489 50.0 405.04541 16.0 477.066193 76.0 477.1763 167.0 478.071594 29.0 478.180786 45.0 520.629028 17.0 723.73468 21.0 803.945618 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329247 PEPMASS=683.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1994 Da; putative annotation: N/A; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329247 SCANS=7708 54.3988 11.0 58.005199 16.0 59.013199 158.0 59.6087 12.0 61.841999 12.0 63.397999 11.0 67.416496 17.0 71.013397 289.0 71.017303 22.0 73.0289 32.0 80.779602 14.0 83.013397 16.0 85.029198 46.0 87.0084 60.0 89.0242 458.0 99.008499 43.0 101.024399 270.0 113.024399 197.0 116.928596 20.0 119.034897 236.0 119.949699 14.0 121.559502 16.0 131.035004 92.0 131.293106 16.0 138.757202 14.0 143.035004 82.0 149.045105 28.0 154.729797 14.0 161.045395 229.0 177.025406 12.0 179.056 999.0 221.066498 488.0 238.618103 15.0 263.076996 770.0 311.093414 48.0 323.097809 124.0 326.116913 44.0 341.104797 63.0 341.142914 26.0 683.25647 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329248 PEPMASS=465.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 159.0071 Da; putative annotation: N/A; putative formula: C7HN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329248 SCANS=7709 74.026901 14.0 128.0354 269.0 143.049301 237.0 160.013107 60.0 167.053497 41.0 177.034393 63.0 179.052002 127.0 193.065796 22.0 210.089905 230.0 254.079895 177.0 254.094604 51.0 272.094604 301.0 288.065186 81.0 306.08139 999.0 353.012787 119.0 465.081512 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329249 PEPMASS=351.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309133 Xanthosine (Not validated) (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:4938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329249 SCANS=7710 50.044601 24.0 51.475899 25.0 51.858799 27.0 53.898701 24.0 56.295101 23.0 56.5644 23.0 57.391201 27.0 58.114498 25.0 60.762901 30.0 63.131001 27.0 79.179901 26.0 89.024101 60.0 91.912498 74.0 91.9151 59.0 93.864601 28.0 94.061996 31.0 98.166702 33.0 104.892502 31.0 107.647598 33.0 115.571999 29.0 124.764198 28.0 146.905304 28.0 151.026001 999.0 152.029297 80.0 153.019608 38.0 167.270905 32.0 178.648499 29.0 203.034302 38.0 205.013702 41.0 227.826996 32.0 233.008499 41.0 254.070908 35.0 265.035492 34.0 283.068115 399.0 284.071106 37.0 291.488403 34.0 305.050598 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329250 PEPMASS=423.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 235.0851 Da; putative annotation: N/A; putative formula: C5H13N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_01:scan:3379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329250 SCANS=7711 54.776699 69.0 57.7542 68.0 58.402 70.0 59.012501 151.0 64.571701 67.0 67.696198 201.0 67.713501 70.0 85.608101 81.0 91.265297 71.0 96.867104 108.0 116.049301 113.0 127.580101 71.0 128.698502 85.0 188.071106 999.0 214.485794 75.0 271.113586 80.0 322.111389 82.0 407.490601 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329251 PEPMASS=1004.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 811.2722 Da; putative annotation: N/A; putative formula: C58H37NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329251 SCANS=7712 59.014198 291.0 71.014099 398.0 72.993599 329.0 73.030098 269.0 73.704102 83.0 75.009399 106.0 85.0298 436.0 87.009399 206.0 89.024902 331.0 94.521202 88.0 95.014198 101.0 99.009003 115.0 100.041199 87.0 101.024803 224.0 103.004097 216.0 113.024902 999.0 114.028198 122.0 117.020103 91.0 125.024902 673.0 126.056297 100.0 127.0401 125.0 129.020004 116.0 131.035904 200.0 142.051605 159.0 143.0354 173.0 149.046906 73.0 154.0513 122.0 161.046097 145.0 175.024597 187.0 179.059006 134.0 193.036301 964.0 194.039795 178.0 207.458405 104.0 265.057404 217.0 337.077209 187.0 517.141785 135.0 518.149719 159.0 626.40802 98.0 841.248474 100.0 842.25293 188.0 1003.300781 123.0 1004.30658 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329252 PEPMASS=434.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 244.0675 Da; putative annotation: N/A; putative formula: C21H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329252 SCANS=7713 123.058197 19.0 128.017395 108.0 128.048599 54.0 129.022995 20.0 131.038101 30.0 135.031906 71.0 144.046005 344.0 146.022903 11.0 146.032196 32.0 146.061401 366.0 146.079697 32.0 152.057007 43.0 167.066299 118.0 170.058899 23.0 172.043396 57.0 188.057999 48.0 189.008408 18.0 190.018494 240.0 190.050797 999.0 199.060303 49.0 226.059402 65.0 244.512604 14.0 270.103088 43.0 270.118011 29.0 299.076813 278.0 299.160187 60.0 390.209595 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329253 PEPMASS=433.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine-3-monophosphate (delta mass: 87.0297 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329253 SCANS=7714 55.705898 15.0 59.012402 20.0 67.131798 18.0 74.989502 22.0 78.957497 932.0 96.958504 18.0 96.9599 21.0 96.968002 304.0 113.193199 19.0 124.0056 55.0 127.305099 17.0 128.033401 83.0 134.045197 72.0 138.977905 30.0 146.044098 17.0 150.978607 30.0 191.343704 18.0 196.263504 15.0 210.999207 55.0 220.063095 27.0 221.954697 37.0 289.386292 20.0 303.94751 18.0 346.053589 999.0 433.08371 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329254 PEPMASS=538.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.9767 Da; putative annotation: N/A; putative formula: C10H21NO-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329254 SCANS=7715 57.0331 24.0 59.012299 140.0 71.012199 34.0 72.991402 14.0 74.023201 100.0 75.007202 59.0 85.027901 266.0 87.007004 20.0 89.022797 13.0 95.0121 116.0 99.007004 101.0 103.001999 64.0 110.939201 255.0 113.022598 999.0 114.026299 11.0 115.0019 24.0 117.017303 41.0 129.017593 33.0 157.012695 27.0 175.022903 365.0 192.064606 60.0 250.022705 14.0 286.970795 481.0 322.947815 669.0 344.928314 11.0 538.001587 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329255 PEPMASS=565.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 392.0694 Da; putative annotation: N/A; putative formula: C26H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329255 SCANS=7716 73.029099 45.0 93.033699 155.0 99.008301 47.0 111.044296 109.0 117.842102 26.0 137.0233 109.0 155.033707 88.0 173.044495 606.0 173.518402 31.0 173.540497 294.0 173.562393 52.0 173.620605 21.0 188.965805 25.0 190.982101 150.0 194.583893 24.0 216.961304 186.0 219.083496 25.0 224.817703 26.0 234.972 137.0 252.982101 132.0 263.197388 20.0 354.989899 39.0 369.07959 999.0 370.081909 63.0 373.003601 42.0 391.01239 42.0 391.064087 49.0 409.023712 31.0 413.470001 26.0 565.072021 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329256 PEPMASS=519.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.1268 Da; putative annotation: N/A; putative formula: C20H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:4989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329256 SCANS=7717 71.014099 74.0 73.029602 12.0 75.009003 40.0 85.0299 368.0 87.009102 37.0 89.024902 19.0 95.014297 161.0 99.0093 109.0 101.024597 14.0 103.004204 52.0 113.025002 780.0 115.004303 30.0 116.6623 11.0 117.019798 40.0 121.0299 14.0 123.0457 39.0 129.019897 44.0 145.8125 11.0 173.462997 20.0 175.025803 168.0 186.439194 10.0 256.076111 28.0 263.0849 15.0 268.075989 18.0 269.084106 87.0 271.099701 25.0 283.099609 310.0 284.107513 225.0 299.131012 110.0 311.094696 89.0 328.097107 37.0 343.121002 999.0 519.154114 742.0 519.188171 30.0 519.335876 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329257 PEPMASS=512.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 337.1681 Da; putative annotation: N/A; putative formula: C21H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_54NEG:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329257 SCANS=7718 71.013802 63.0 74.024597 46.0 75.008698 50.0 80.561203 35.0 85.029602 469.0 90.530197 30.0 95.014 170.0 95.718102 31.0 96.959999 51.0 99.008698 98.0 102.957199 37.0 103.003899 65.0 111.0812 53.0 113.020401 54.0 113.024696 999.0 114.027702 51.0 125.289902 35.0 137.717804 33.0 141.071106 83.0 142.055695 35.0 142.102005 31.0 163.570801 32.0 168.082001 59.0 173.473297 120.0 175.025497 300.0 262.161102 699.0 292.172607 185.0 320.039093 29.0 332.013 31.0 336.2276 47.0 398.496094 34.0 432.313599 194.0 451.82019 34.0 512.196228 159.0 512.264221 854.0 512.405029 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329258 PEPMASS=885.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 406.0852 Da; putative annotation: N/A; putative formula: C16H23O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_RC2_01_2976:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329258 SCANS=7719 88.658401 21.0 107.011101 14.0 141.3815 19.0 147.726807 15.0 151.002899 80.0 156.345306 19.0 172.918701 15.0 178.994293 16.0 231.033203 17.0 242.041199 32.0 243.026596 19.0 259.024506 95.0 270.00769 12.0 271.024689 163.0 272.026306 19.0 285.033112 18.0 287.022186 127.0 288.025604 23.0 315.061798 14.0 316.021088 999.0 317.033691 205.0 319.743713 20.0 320.807709 13.0 405.076813 28.0 478.423401 10.0 479.085205 904.0 480.049805 13.0 480.093292 61.0 523.9729 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329259 PEPMASS=711.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4-hydroxycinnamate (delta mass: 534.2033 Da; putative annotation: N/A; putative formula: C28H31N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3137:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329259 SCANS=7720 117.0308 92.0 118.040901 17.0 121.026802 28.0 122.035896 15.0 145.025299 112.0 176.846802 13.0 177.054993 999.0 211.074097 226.0 227.817902 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329260 PEPMASS=534.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 355.1202 Da; putative annotation: N/A; putative formula: C15H21N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329260 SCANS=7721 53.418201 19.0 54.216702 19.0 55.111401 20.0 57.034302 28.0 59.013599 280.0 60.016899 44.0 62.8848 24.0 66.836998 24.0 71.013702 207.0 72.016899 45.0 77.7099 23.0 82.1035 26.0 85.029297 45.0 87.009003 40.0 89.0243 999.0 90.027496 146.0 97.134399 27.0 101.024101 188.0 102.027702 54.0 103.144203 26.0 113.024498 282.0 114.027496 78.0 119.035103 272.0 120.038101 62.0 128.377701 28.0 129.019196 281.0 130.022598 113.0 131.035507 41.0 136.919907 30.0 143.034805 214.0 144.038101 121.0 149.045898 55.0 161.045898 162.0 162.049103 79.0 171.161499 28.0 179.056 957.0 180.044403 55.0 180.059204 441.0 191.019608 73.0 192.023895 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329261 PEPMASS=623.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 444.1482 Da; putative annotation: N/A; putative formula: C22H20N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329261 SCANS=7722 59.0135 71.0 64.136002 56.0 67.481003 11.0 71.013802 78.0 73.029198 32.0 82.235397 10.0 83.013702 20.0 85.029297 17.0 87.008499 36.0 89.024399 262.0 91.039902 12.0 95.013702 15.0 97.029404 28.0 101.0243 174.0 113.024498 112.0 115.040199 15.0 119.034897 150.0 125.024597 24.0 131.034607 24.0 143.035004 87.0 149.045807 18.0 161.045502 349.0 179.056 373.0 221.066605 240.0 253.092697 208.0 263.076813 90.0 281.088989 49.0 377.640808 11.0 397.134003 165.0 415.147095 24.0 577.100586 13.0 577.19873 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329262 PEPMASS=593.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.2108 Da; putative annotation: N/A; putative formula: C22H30N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329262 SCANS=7723 55.397701 27.0 58.254501 23.0 59.0135 95.0 65.917603 60.0 71.013702 66.0 75.008698 70.0 83.488098 28.0 85.029404 196.0 87.008698 41.0 92.0634 41.0 95.013901 57.0 99.008797 102.0 103.003899 70.0 113.012398 31.0 113.024399 807.0 116.448303 28.0 117.019699 51.0 124.077103 35.0 125.085098 29.0 129.019806 75.0 156.3284 32.0 157.015106 32.0 175.024399 271.0 192.399399 38.0 193.036102 44.0 259.180695 164.0 265.105988 54.0 289.056091 177.0 291.17099 306.0 299.17691 74.0 301.058105 82.0 389.207001 35.0 417.202911 134.0 425.075989 34.0 525.238098 40.0 593.235413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329263 PEPMASS=963.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 802.3666 Da; putative annotation: N/A; putative formula: C49H50N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329263 SCANS=7724 71.0131 789.0 73.028702 185.0 75.008102 29.0 81.033699 31.0 83.013 136.0 85.028801 364.0 87.008102 127.0 89.023697 507.0 95.0131 100.0 97.028999 117.0 99.008003 165.0 101.023697 846.0 111.008102 93.0 112.015999 92.0 113.023804 999.0 119.034401 296.0 124.015999 196.0 125.023903 338.0 129.018707 70.0 131.034393 96.0 137.023804 51.0 139.039398 49.0 141.018707 31.0 143.0345 323.0 155.034302 29.0 159.029495 83.0 161.045197 373.0 179.055893 69.0 185.0457 35.0 216.512802 34.0 221.067307 128.0 263.077515 30.0 449.291809 52.0 467.301788 221.0 537.30658 29.0 545.314087 27.0 547.328613 61.0 557.313416 65.0 575.324219 189.0 593.335083 76.0 611.34552 505.0 629.356018 624.0 653.354126 48.0 671.364624 58.0 755.387817 329.0 773.398987 770.0 791.410217 453.0 815.409729 392.0 833.420471 572.0 875.431274 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329264 PEPMASS=475.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 283.9963 Da; putative annotation: N/A; putative formula: C6H10N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329264 SCANS=7725 57.0336 138.0 61.604599 116.0 66.010902 99.0 68.489502 121.0 82.657898 115.0 85.028397 999.0 86.997704 110.0 96.959 464.0 98.662804 106.0 101.639 122.0 127.094398 113.0 129.018295 169.0 136.208496 111.0 145.983505 116.0 147.028793 267.0 157.266907 108.0 189.283401 121.0 191.018799 953.0 197.926895 118.0 209.0298 763.0 231.790405 139.0 272.74939 117.0 303.511993 134.0 343.824188 152.0 355.066986 135.0 428.222198 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329265 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.1622 Da; putative annotation: N/A; putative formula: C11H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329265 SCANS=7726 52.631699 42.0 57.0336 79.0 59.013 74.0 62.5434 40.0 64.665604 43.0 71.012901 93.0 72.992104 58.0 80.132401 42.0 83.010498 42.0 85.028503 999.0 86.058296 42.0 96.390404 57.0 101.023499 51.0 111.007599 233.0 114.574898 50.0 123.142097 49.0 129.018402 89.0 141.016006 162.0 147.029099 194.0 156.347702 43.0 163.039398 67.0 172.618393 45.0 173.008698 64.0 185.0215 43.0 187.855804 48.0 191.018997 830.0 213.001099 559.0 217.170502 76.0 217.182098 63.0 231.011505 558.0 292.473694 52.0 303.495911 45.0 309.072693 60.0 329.139801 89.0 333.028412 47.0 377.051208 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329266 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 150.1044 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329266 SCANS=7727 59.0135 340.0 71.013702 223.0 72.993103 459.0 75.008499 171.0 85.029503 215.0 87.008499 113.0 89.024399 275.0 99.008499 78.0 101.0243 127.0 101.140701 66.0 103.0037 421.0 113.024399 801.0 129.019394 105.0 129.754807 66.0 131.035004 194.0 133.014297 89.0 135.045395 233.0 157.014099 95.0 167.071899 121.0 193.035202 902.0 239.072693 85.0 263.091797 113.0 315.030212 85.0 343.049713 999.0 343.091797 189.0 343.139008 879.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329267 PEPMASS=368.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 193.0737 Da; putative annotation: N/A; putative formula: C10H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329267 SCANS=7728 57.0341 15.0 59.013599 94.0 71.013802 70.0 72.992798 32.0 75.008698 82.0 85.029404 200.0 87.008797 42.0 89.024002 28.0 92.063004 16.0 95.013802 63.0 97.029198 35.0 99.008598 95.0 101.024696 11.0 103.003799 53.0 111.008698 14.0 113.024399 676.0 113.0326 23.0 115.003304 28.0 117.019402 69.0 124.039902 35.0 129.019302 51.0 131.682693 10.0 157.013596 24.0 175.024597 151.0 188.456802 11.0 192.030106 39.0 192.066605 999.0 306.100098 13.0 368.098389 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329268 PEPMASS=787.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 580.3459 Da; putative annotation: N/A; putative formula: C28H52O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329268 SCANS=7729 71.012497 33.0 72.544998 13.0 72.921501 16.0 73.028297 28.0 75.555801 13.0 87.007401 101.0 87.429497 15.0 93.032997 476.0 93.038696 26.0 97.028503 45.0 101.022903 87.0 109.832199 14.0 113.023399 21.0 130.086899 17.0 135.043793 703.0 137.023102 999.0 143.0345 15.0 161.044403 83.0 163.039703 49.0 163.427994 17.0 179.033905 693.0 179.4319 16.0 207.0289 298.0 211.105301 15.0 223.123703 16.0 255.232697 141.0 257.515106 16.0 269.249298 104.0 297.243896 28.0 325.185394 21.0 471.51709 15.0 535.713196 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329269 PEPMASS=530.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 323.2807 Da; putative annotation: N/A; putative formula: C16H33N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329269 SCANS=7730 86.181198 13.0 87.007301 83.0 93.033096 462.0 113.824898 17.0 135.043793 535.0 135.053696 28.0 137.023102 999.0 163.039307 52.0 175.742493 16.0 179.033905 506.0 191.003693 110.0 192.011398 70.0 201.551605 13.0 207.029007 202.0 227.396606 15.0 337.24231 16.0 470.742889 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329270 PEPMASS=396.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 221.0386 Da; putative annotation: N/A; putative formula: C8H9N5O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329270 SCANS=7731 71.013397 49.0 75.008301 43.0 85.028999 467.0 87.008202 73.0 89.023903 39.0 95.013298 241.0 97.040199 102.0 99.008202 192.0 103.003098 60.0 110.0354 59.0 111.008301 15.0 113.023697 999.0 114.0271 18.0 115.002998 43.0 115.027901 18.0 117.0187 74.0 122.035301 26.0 126.030197 208.0 129.018707 51.0 157.013504 26.0 175.024002 208.0 182.056198 246.0 358.087799 928.0 359.971802 15.0 360.092804 99.0 396.061493 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329271 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYURIDINE CollisionEnergy:205060 (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:HC_7_B_FrNEG:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329271 SCANS=7732 66.033798 91.0 66.034103 315.0 66.034302 588.0 66.034599 833.0 66.034897 716.0 66.035103 432.0 66.0354 169.0 79.956802 60.0 79.9571 121.0 79.957397 144.0 79.957802 99.0 80.964203 94.0 80.9645 241.0 80.964897 400.0 80.965202 451.0 80.965599 311.0 80.965897 164.0 94.028397 85.0 94.028801 336.0 94.029297 666.0 94.029701 999.0 94.030098 938.0 94.030602 592.0 94.030998 272.0 94.031403 82.0 108.044601 66.0 108.045097 132.0 108.0457 128.0 108.046204 65.0 111.019699 60.0 111.020302 60.0 136.038498 63.0 136.0392 135.0 136.039993 210.0 136.040695 226.0 136.041504 156.0 136.042297 81.0 184.058395 107.0 184.059601 308.0 184.060806 528.0 184.061996 645.0 184.063202 467.0 184.064301 255.0 184.065506 69.0 227.063705 177.0 227.065308 366.0 227.066895 560.0 227.068497 535.0 227.070099 339.0 227.071793 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329272 PEPMASS=431.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 252.2093 Da; putative annotation: N/A; putative formula: C16H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329272 SCANS=7733 51.657902 19.0 55.0187 20.0 55.549999 17.0 57.655499 18.0 59.011101 20.0 59.013802 379.0 61.988098 75.0 63.138802 21.0 70.388 68.0 70.391602 24.0 71.013901 181.0 73.029503 22.0 78.959198 24.0 85.029503 60.0 88.635803 17.0 89.024498 129.0 92.995796 18.0 98.001198 31.0 98.956802 18.0 101.024399 73.0 113.024399 40.0 119.034599 22.0 127.953201 22.0 152.996597 22.0 164.653793 18.0 171.102997 18.0 173.241104 24.0 184.822693 23.0 193.882004 20.0 194.293198 21.0 201.113403 29.0 223.207199 80.0 228.990097 25.0 244.979095 19.0 251.201996 41.0 251.228806 20.0 266.988586 25.0 269.212189 410.0 270.216492 59.0 276.989502 22.0 299.202209 25.0 329.23349 45.0 342.109711 23.0 347.244202 107.0 352.982697 37.0 372.98819 25.0 390.985504 44.0 399.219299 59.0 430.982086 27.0 431.265808 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329273 PEPMASS=267.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 65.0089 Da; putative annotation: N/A; putative formula: CH-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329273 SCANS=7734 58.0186 10.0 61.225201 11.0 63.1021 10.0 69.066002 12.0 83.316101 11.0 85.038498 11.0 85.379402 10.0 128.0354 12.0 150.0177 17.0 173.380997 12.0 202.078796 999.0 203.082504 169.0 204.248001 10.0 223.107101 56.0 249.086197 69.0 257.708496 10.0 267.095093 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329274 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329274 SCANS=7735 50.6703 13.0 54.0331 14.0 80.200203 15.0 90.155701 15.0 101.743301 17.0 105.223801 16.0 213.054794 141.0 215.034195 39.0 216.906006 17.0 227.033997 133.0 228.042892 100.0 243.064499 19.0 254.354797 16.0 255.029907 409.0 257.0448 41.0 273.040985 72.0 287.056 343.0 288.063385 37.0 289.072113 125.0 319.082092 999.0 332.698303 17.0 340.1492 16.0 351.108002 325.0 365.372192 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329275 PEPMASS=529.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329275 SCANS=7736 53.550598 15.0 54.438599 17.0 54.919701 13.0 55.198399 13.0 108.496696 16.0 150.304901 16.0 231.913406 17.0 256.558289 20.0 269.045593 30.0 283.024811 848.0 284.03299 138.0 297.039795 73.0 298.047913 74.0 299.056 607.0 446.085785 245.0 461.108887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329276 PEPMASS=591.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 416.3662 Da; putative annotation: N/A; putative formula: C28H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329276 SCANS=7737 51.254002 67.0 51.8069 68.0 57.033001 124.0 59.012402 379.0 71.012199 106.0 72.991402 117.0 75.007202 328.0 84.107597 79.0 85.028 694.0 87.007103 92.0 88.010101 77.0 95.012398 194.0 96.958397 69.0 99.007202 310.0 112.984497 99.0 113.023201 999.0 117.017502 139.0 137.001495 78.0 142.201996 80.0 149.059601 675.0 164.339996 78.0 175.023697 248.0 219.099701 86.0 222.483093 80.0 269.662201 91.0 281.248413 155.0 283.264709 301.0 284.267914 236.0 293.212799 144.0 295.229095 316.0 297.243286 282.0 311.221405 142.0 387.155212 86.0 400.334503 165.0 415.360291 117.0 465.305389 205.0 523.262573 103.0 591.381775 639.0 591.463318 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329277 PEPMASS=553.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.0964 Da; putative annotation: N/A; putative formula: C14H18N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329277 SCANS=7738 52.791302 76.0 59.012299 487.0 61.736599 98.0 61.986698 442.0 71.012199 480.0 71.227798 99.0 72.148201 103.0 78.957603 532.0 87.007103 162.0 89.022903 999.0 91.610298 101.0 96.958603 143.0 96.968201 830.0 101.023003 682.0 113.022797 304.0 119.033501 260.0 126.903603 140.0 135.9198 325.0 135.935104 100.0 137.916794 108.0 143.033493 240.0 146.045303 113.0 161.044495 371.0 167.020294 119.0 179.055206 667.0 179.274597 102.0 210.845901 385.0 221.065903 200.0 234.181305 98.0 252.848907 135.0 337.116302 176.0 517.175293 666.0 553.155884 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329278 PEPMASS=1188.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1027.6289 Da; putative annotation: N/A; putative formula: C48H81N15O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329278 SCANS=7739 59.014 46.0 71.013802 258.0 73.029503 201.0 81.034599 33.0 82.234596 23.0 83.014099 41.0 85.029297 176.0 87.008797 74.0 89.024498 167.0 92.889702 25.0 97.029602 80.0 101.024399 526.0 113.024597 372.0 119.035301 71.0 131.035294 36.0 143.035202 59.0 161.0457 608.0 179.056107 211.0 221.066696 746.0 253.2173 31.0 263.077301 91.0 273.318298 20.0 383.119202 999.0 684.509521 133.0 1087.778809 26.0 1188.675903 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329279 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0897 Da; putative annotation: N/A; putative formula: C7H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329279 SCANS=7740 57.033001 82.0 59.012299 108.0 60.457401 64.0 71.012398 114.0 73.027802 266.0 75.007004 114.0 85.027901 999.0 92.110199 83.0 99.007004 173.0 103.038597 635.0 113.022903 314.0 129.018005 180.0 147.028793 101.0 161.022903 130.0 173.007904 85.0 191.019104 335.0 201.950699 70.0 233.598999 84.0 234.085999 74.0 249.061096 627.0 353.111694 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329280 PEPMASS=650.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 475.9315 Da; putative annotation: N/A; putative formula: C24H12O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329280 SCANS=7741 57.0331 23.0 59.012299 128.0 71.012299 31.0 75.007202 64.0 85.027901 276.0 87.007103 21.0 89.022598 11.0 95.012199 118.0 99.007103 104.0 103.001999 75.0 110.939301 124.0 112.936401 138.0 113.022697 999.0 114.025803 18.0 114.933502 14.0 115.002098 32.0 117.017502 34.0 129.0177 26.0 157.012207 24.0 175.022995 375.0 223.059998 15.0 286.970886 241.0 287.975494 14.0 288.967987 278.0 289.974091 12.0 290.965088 34.0 322.94809 282.0 323.950897 10.0 324.94519 568.0 325.947998 15.0 326.942413 186.0 404.949005 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329281 PEPMASS=750.885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 575.8607 Da; putative annotation: N/A; putative formula: C8H30OP14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329281 SCANS=7742 59.012299 144.0 60.320999 29.0 72.905098 41.0 73.236099 33.0 75.007004 54.0 85.027702 261.0 85.041801 40.0 95.0121 130.0 99.007004 96.0 103.001999 66.0 110.9394 263.0 113.022598 999.0 117.017303 44.0 136.930603 46.0 175.023102 421.0 186.946899 44.0 188.942093 41.0 248.947495 50.0 250.944504 73.0 286.97049 409.0 322.947906 554.0 344.929413 43.0 347.021515 35.0 400.865509 65.0 404.950989 53.0 572.515686 43.0 668.88501 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329282 PEPMASS=661.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 512.2985 Da; putative annotation: N/A; putative formula: C25H32N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:11753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329282 SCANS=7743 51.618 105.0 52.932201 112.0 53.364498 140.0 58.902599 125.0 59.0131 533.0 64.750504 114.0 71.013199 521.0 72.043404 138.0 73.029099 145.0 75.945297 127.0 84.898003 128.0 88.954498 156.0 89.024101 999.0 99.008301 178.0 101.0242 608.0 112.985603 244.0 113.024399 395.0 114.0 147.0 131.034897 710.0 149.045593 441.0 150.938507 136.0 179.645706 138.0 180.220001 158.0 190.830002 162.0 191.056 678.0 192.059692 191.0 233.964905 139.0 234.0457 155.0 265.90451 150.0 329.233002 163.0 344.699585 169.0 492.730194 163.0 521.547607 164.0 576.767883 167.0 619.166382 171.0 631.335571 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329283 PEPMASS=647.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 320.1466 Da; putative annotation: N/A; putative formula: C14H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329283 SCANS=7744 57.0336 55.0 64.363098 59.0 70.3815 49.0 83.049599 325.0 87.257202 58.0 92.7892 57.0 98.498299 62.0 106.754799 55.0 108.360497 67.0 109.029297 86.0 109.366302 66.0 112.985497 126.0 121.029297 402.0 125.097 108.0 136.783295 57.0 141.465897 63.0 147.045197 166.0 169.013596 129.0 179.071396 111.0 181.758698 70.0 187.097702 205.0 205.086807 999.0 206.089905 167.0 213.842407 68.0 221.433502 61.0 327.12381 830.0 328.127991 202.0 388.6073 62.0 395.36441 66.0 396.963715 60.0 402.079803 69.0 407.289307 66.0 488.946289 65.0 587.249695 70.0 606.006775 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329284 PEPMASS=807.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380919-01_C34H44O18_ (delta mass: 67.9816 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8285:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329284 SCANS=7745 111.006599 31.0 113.0215 22.0 119.036903 53.0 123.043602 65.0 133.0513 38.0 134.036804 43.0 151.038605 21.0 156.026001 18.0 160.016602 409.0 161.041107 18.0 169.923798 31.0 173.041595 46.0 175.040604 999.0 176.045502 26.0 187.059296 26.0 189.051407 18.0 193.048798 120.0 204.083694 30.0 219.105499 59.0 221.117706 31.0 237.035507 20.0 247.099197 522.0 248.099899 24.0 258.068909 20.0 270.940002 21.0 271.304199 31.0 273.080109 37.0 277.097107 67.0 291.086487 61.0 295.104492 214.0 299.077515 19.0 307.120514 18.0 313.072693 74.0 317.088898 20.0 330.955994 23.0 427.154785 29.0 453.141998 28.0 471.150208 505.0 493.125092 138.0 523.954224 31.0 543.960022 133.0 559.183105 211.0 560.169128 56.0 577.98468 34.0 581.162109 39.0 671.957703 20.0 739.24762 652.0 740.260986 137.0 805.989319 88.0 807.300598 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329285 PEPMASS=472.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stearidonic acid (delta mass: 197.0445 Da; putative annotation: N/A; putative formula: C8H11N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329285 SCANS=7746 59.0121 116.0 78.957298 54.0 83.048599 11.0 140.010803 69.0 152.994995 17.0 177.091202 12.0 177.164093 82.0 196.037094 39.0 203.180099 11.0 214.048004 112.0 231.211304 218.0 257.190887 16.0 275.201691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329286 PEPMASS=707.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.1693 Da; putative annotation: N/A; putative formula: C26H24N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329286 SCANS=7747 59.014099 557.0 71.014198 380.0 89.024803 690.0 101.024803 485.0 101.142097 261.0 113.0233 320.0 134.244507 258.0 137.349396 256.0 141.701508 273.0 155.070496 280.0 179.056107 346.0 294.122986 287.0 648.210693 999.0 666.218323 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329287 PEPMASS=329.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 143.074 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:15:scan:4358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329287 SCANS=7748 116.051903 46.0 130.066803 21.0 142.065994 999.0 200.070404 58.0 283.229187 23.0 285.140015 68.0 329.13031 61.0 329.234406 10.0 329.270599 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329288 PEPMASS=407.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 79.9576 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329288 SCANS=7749 57.0331 38.0 79.9561 114.0 80.9636 17.0 83.043999 17.0 83.048897 238.0 96.958504 11.0 99.0438 172.0 109.028 98.0 110.185402 11.0 114.055 11.0 121.028297 360.0 135.043594 42.0 147.044006 64.0 149.542496 11.0 163.039993 20.0 163.075302 41.0 179.071106 49.0 203.069504 14.0 205.086594 798.0 206.088898 18.0 220.616592 10.0 221.081802 17.0 306.009308 12.0 325.105988 13.0 327.123993 999.0 328.12619 27.0 407.07959 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329289 PEPMASS=991.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 812.1744 Da; putative annotation: N/A; putative formula: C45H32O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329289 SCANS=7750 56.625599 110.0 57.194099 103.0 59.012501 914.0 71.012299 780.0 73.028198 114.0 87.204201 102.0 89.023003 951.0 101.023201 710.0 113.023102 584.0 119.033997 380.0 121.128601 112.0 123.2882 109.0 125.023499 369.0 131.033798 211.0 143.034195 165.0 151.000702 139.0 161.044998 231.0 179.055099 277.0 219.066803 196.0 243.048004 154.0 287.559113 135.0 369.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329290 PEPMASS=789.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 610.1905 Da; putative annotation: N/A; putative formula: C42H22N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329290 SCANS=7751 58.027802 53.0 59.012501 999.0 67.017899 105.0 67.0215 47.0 68.996803 776.0 69.033302 315.0 69.575302 46.0 71.012398 598.0 71.305496 59.0 85.028099 182.0 89.023003 349.0 93.033302 151.0 95.012604 66.0 95.049103 101.0 101.023102 592.0 111.007301 135.0 113.023003 251.0 119.033302 158.0 119.0485 60.0 121.028 237.0 129.017899 61.0 131.033203 76.0 133.4151 51.0 137.022995 63.0 137.058594 57.0 139.003098 64.0 143.033096 57.0 153.019196 71.0 161.044098 69.0 179.055099 277.0 181.048904 77.0 195.029007 145.0 197.0811 64.0 213.039902 96.0 223.060501 421.0 265.072388 324.0 283.082214 150.0 307.084412 59.0 403.123901 604.0 427.121002 123.0 445.134094 119.0 789.250488 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329291 PEPMASS=623.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 448.3585 Da; putative annotation: N/A; putative formula: C27H49N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329291 SCANS=7752 57.0331 10.0 59.012402 140.0 61.986801 45.0 69.263603 12.0 69.266701 13.0 71.012398 78.0 72.9916 15.0 73.028 15.0 75.007301 276.0 80.963699 12.0 85.023399 15.0 85.028099 305.0 87.007202 72.0 89.023003 41.0 92.657402 28.0 92.663002 18.0 95.012497 78.0 99.007401 148.0 103.002403 65.0 108.191399 10.0 113.023201 999.0 115.002296 47.0 117.018303 107.0 129.018204 80.0 139.002396 15.0 149.059799 277.0 157.012802 49.0 159.339294 10.0 175.024399 234.0 243.861893 11.0 247.391495 10.0 432.324707 14.0 447.349915 454.0 605.367615 19.0 623.381226 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329292 PEPMASS=744.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 417.1354 Da; putative annotation: N/A; putative formula: C22H20N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329292 SCANS=7753 50.3951 41.0 56.5369 46.0 58.862701 46.0 59.7938 51.0 63.2542 52.0 78.006302 46.0 83.050003 186.0 83.213898 62.0 87.526901 58.0 91.112396 51.0 94.210602 63.0 96.507896 54.0 109.0298 75.0 115.0765 85.0 121.029404 281.0 166.057098 62.0 169.014801 58.0 195.802002 52.0 205.086807 697.0 206.090805 200.0 230.8582 62.0 306.928314 66.0 327.123596 999.0 327.142212 60.0 328.127502 316.0 364.734589 61.0 403.638885 61.0 548.445374 61.0 704.963684 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329293 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 116.0836 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329293 SCANS=7754 55.0182 10.0 59.013199 58.0 71.013298 279.0 72.992599 12.0 73.028999 97.0 83.013397 34.0 85.029099 133.0 87.008499 13.0 89.024101 28.0 95.013603 19.0 99.008598 54.0 101.024399 377.0 113.024399 171.0 121.029503 999.0 125.024498 10.0 143.035004 24.0 159.029907 63.0 161.045502 404.0 233.082306 12.0 277.072388 52.0 277.128998 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329294 PEPMASS=849.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 670.253 Da; putative annotation: N/A; putative formula: C24H46O21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329294 SCANS=7755 59.012901 999.0 62.509602 141.0 63.660599 121.0 71.013199 601.0 73.0289 292.0 78.406403 130.0 89.023804 910.0 101.023903 762.0 113.024498 411.0 119.034897 319.0 146.9673 141.0 161.045502 396.0 179.056503 338.0 190.217697 139.0 221.067398 653.0 323.124512 146.0 331.453613 150.0 505.178009 754.0 553.299072 154.0 586.770508 159.0 659.31958 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329295 PEPMASS=715.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 358.2173 Da; putative annotation: N/A; putative formula: C21H31N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329295 SCANS=7756 52.569599 39.0 78.101501 38.0 93.404198 37.0 179.108902 352.0 191.110001 111.0 245.158997 74.0 289.140503 46.0 311.205811 210.0 313.218811 701.0 339.199097 798.0 357.209015 999.0 357.309113 27.0 435.325989 198.0 449.757385 41.0 489.09671 40.0 609.429871 64.0 627.44873 108.0 653.427429 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329296 PEPMASS=1131.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 774.5323 Da; putative annotation: N/A; putative formula: C43H74N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329296 SCANS=7757 102.813904 53.0 245.157501 56.0 278.817902 55.0 313.218994 109.0 339.197601 158.0 357.209595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329297 PEPMASS=1135.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 778.5657 Da; putative annotation: N/A; putative formula: C52H70N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329297 SCANS=7758 56.9207 65.0 59.181599 62.0 313.217896 163.0 324.165894 64.0 339.200989 180.0 357.209015 999.0 414.768707 63.0 853.03363 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329298 PEPMASS=863.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 684.1899 Da; putative annotation: N/A; putative formula: C36H36N4O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329298 SCANS=7759 59.012402 340.0 69.864403 55.0 71.012299 303.0 84.903999 56.0 85.964897 75.0 87.0075 79.0 89.023003 740.0 96.958702 999.0 96.968201 144.0 101.023102 423.0 113.022797 245.0 119.033798 227.0 125.023003 100.0 128.034393 86.0 131.0336 86.0 143.033905 222.0 161.044601 162.0 178.688004 77.0 179.054901 561.0 195.0495 129.0 221.066696 279.0 260.872498 87.0 340.847504 111.0 358.850098 88.0 365.106506 85.0 383.11911 346.0 545.17572 114.0 629.525879 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329299 PEPMASS=541.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 216.0042 Da; putative annotation: N/A; putative formula: C5H5N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089739:POOL-_1:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329299 SCANS=7760 61.6586 13.0 79.957603 23.0 119.049797 30.0 134.4198 14.0 135.944397 24.0 182.990494 21.0 183.011093 482.0 184.020096 22.0 184.940598 14.0 197.027695 33.0 278.372101 17.0 325.18399 999.0 390.044098 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329300 PEPMASS=678.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 499.431 Da; putative annotation: N/A; putative formula: C24H53N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:7361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329300 SCANS=7761 53.774601 74.0 59.0126 931.0 64.9282 71.0 68.304001 84.0 71.012604 777.0 73.028198 240.0 78.957703 189.0 85.028198 112.0 87.0075 122.0 89.023003 999.0 97.028198 127.0 100.039299 101.0 101.023102 894.0 112.039101 298.0 113.023201 471.0 119.0336 230.0 126.054703 72.0 131.0336 90.0 131.229797 83.0 137.048798 72.0 142.049698 149.0 143.033997 90.0 147.358597 79.0 152.9944 147.0 154.049606 746.0 161.044098 322.0 167.116302 73.0 179.054901 192.0 190.148697 85.0 216.927994 82.0 217.182693 175.0 221.065201 103.0 227.198807 102.0 238.889893 82.0 241.215897 347.0 242.220306 81.0 255.231796 545.0 256.234985 96.0 281.247314 236.0 307.27771 78.0 323.330994 202.0 350.234497 296.0 378.265991 101.0 383.034912 80.0 387.104401 82.0 401.245789 123.0 424.37851 241.0 498.012085 79.0 678.4729 93.0 678.983276 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329301 PEPMASS=497.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.2051 Da; putative annotation: N/A; putative formula: C17H34OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:5159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329301 SCANS=7762 51.177299 132.0 51.196098 115.0 59.012299 452.0 64.321503 142.0 65.4897 159.0 66.271301 133.0 69.017303 125.0 71.012199 659.0 89.023003 982.0 92.109299 350.0 101.023102 577.0 101.633301 153.0 107.730797 176.0 113.0233 462.0 119.033699 458.0 174.478607 196.0 179.054993 227.0 265.229095 171.0 289.202515 999.0 354.129486 154.0 451.254913 892.0 451.688202 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329302 PEPMASS=903.804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 34:1 (delta mass: 68.2698 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:OC-1:scan:3439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329302 SCANS=7763 128.909698 44.0 143.966202 39.0 146.046097 44.0 150.886902 44.0 153.517502 42.0 169.680405 38.0 180.717407 43.0 203.5336 47.0 207.479004 48.0 214.285995 41.0 223.597305 51.0 223.714005 42.0 241.012405 77.0 245.054199 44.0 255.232498 96.0 273.016205 44.0 281.247711 248.0 295.375092 43.0 306.484985 52.0 391.224915 62.0 399.555115 47.0 448.566406 43.0 458.157104 42.0 487.679504 41.0 503.559113 48.0 553.279724 67.0 591.442383 51.0 619.086182 43.0 835.536621 999.0 867.5896 50.0 903.685486 47.0 903.743774 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329303 PEPMASS=566.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 307.0295 Da; putative annotation: N/A; putative formula: C9H13N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:4122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329303 SCANS=7764 51.883301 18.0 59.911201 17.0 61.655201 18.0 62.8941 35.0 78.958801 999.0 78.961502 35.0 79.124702 19.0 83.563797 19.0 96.969398 568.0 104.639503 17.0 109.718803 20.0 111.019897 90.0 112.023102 24.0 118.848999 18.0 138.979599 37.0 142.932602 19.0 150.979797 54.0 151.982803 20.0 158.925201 345.0 172.698898 18.0 173.462494 39.0 175.983398 24.0 211.001007 145.0 212.004303 48.0 241.011597 50.0 242.015305 42.0 272.956696 109.0 273.960297 66.0 280.022888 49.0 281.025604 30.0 306.022186 35.0 320.978088 80.0 321.982208 31.0 323.006195 25.0 323.028412 578.0 324.031799 923.0 384.984314 63.0 385.98761 77.0 403.998596 41.0 438.045685 21.0 565.997986 26.0 566.050781 966.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329304 PEPMASS=501.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 326.1736 Da; putative annotation: N/A; putative formula: C18H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_58NEG:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329304 SCANS=7765 54.559502 11.0 55.6716 11.0 64.978104 12.0 71.013802 34.0 75.008698 35.0 85.029701 247.0 87.008797 29.0 91.244904 11.0 95.014198 120.0 97.478401 11.0 99.009102 91.0 103.003799 31.0 113.024803 526.0 114.027901 17.0 115.003799 33.0 117.0196 26.0 129.019608 14.0 157.014694 22.0 165.056305 24.0 171.567398 11.0 174.621201 11.0 175.025497 142.0 181.055603 11.0 275.115509 12.0 275.130615 141.0 293.1409 200.0 307.146515 14.0 325.167114 327.0 325.189087 17.0 373.964508 12.0 382.861115 13.0 398.192596 13.0 467.724091 14.0 492.300415 11.0 501.19989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329305 PEPMASS=682.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 507.3564 Da; putative annotation: N/A; putative formula: C29H49NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329305 SCANS=7766 55.018002 12.0 57.033798 59.0 59.010201 14.0 59.013 324.0 71.009598 13.0 71.013199 265.0 72.992401 198.0 72.996399 15.0 73.028801 75.0 75.008003 101.0 85.028999 634.0 86.032204 20.0 87.008003 58.0 89.023804 100.0 92.083 68.0 95.013603 136.0 96.016701 11.0 99.008499 150.0 101.0242 44.0 103.003502 123.0 111.008003 10.0 113.024399 941.0 114.027802 34.0 115.0037 54.0 117.0196 54.0 129.019501 50.0 131.035095 61.0 133.014297 41.0 157.014297 10.0 159.117798 177.0 160.121307 14.0 175.024796 235.0 193.035202 433.0 193.052094 17.0 194.037201 13.0 205.123199 72.0 299.19809 11.0 381.155609 999.0 382.15921 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329306 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 293.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S011:scan:9019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329306 SCANS=7767 134.061096 144.0 163.042404 160.0 165.038696 375.0 178.053604 999.0 179.053604 56.0 279.979614 104.0 287.145813 142.0 298.054108 144.0 299.11731 72.0 468.159912 271.0 469.112488 362.0 470.228485 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329307 PEPMASS=357.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 178.0839 Da; putative annotation: N/A; putative formula: C7H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329307 SCANS=7768 51.689602 87.0 51.723598 101.0 54.2216 91.0 54.660801 86.0 59.013199 781.0 69.071899 93.0 70.697197 123.0 71.013298 472.0 73.029099 163.0 84.800003 97.0 85.029297 182.0 89.0242 236.0 92.9786 103.0 101.024399 177.0 113.024902 129.0 116.056999 129.0 118.067398 102.0 118.883499 117.0 119.035896 115.0 135.066498 168.0 158.988297 174.0 161.045105 266.0 239.681595 104.0 245.898605 139.0 297.119598 999.0 297.937286 130.0 326.558899 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329308 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329308 SCANS=7769 55.018002 14.0 59.012901 520.0 71.0131 330.0 72.992401 15.0 73.028801 20.0 85.028999 42.0 87.008202 16.0 89.024002 507.0 95.013397 12.0 101.024101 192.0 113.024399 114.0 119.034798 179.0 131.035004 25.0 143.034805 36.0 149.045593 14.0 151.061096 227.0 161.045502 49.0 179.056 155.0 313.114197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329309 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200208_DOM_SS_SZ_1_neg:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329309 SCANS=7770 50.41 95.0 51.586899 78.0 73.471703 77.0 89.697701 80.0 96.960098 170.0 101.927399 101.0 105.447304 101.0 108.681602 98.0 110.910896 82.0 113.024002 162.0 113.242897 98.0 120.242798 91.0 150.751907 88.0 151.565598 88.0 151.576996 75.0 151.860504 113.0 152.271896 94.0 155.453293 91.0 161.044998 231.0 179.055603 134.0 204.746094 87.0 206.262802 173.0 234.7332 88.0 236.791901 88.0 238.485306 100.0 255.768799 92.0 291.362793 86.0 323.098206 93.0 329.226593 78.0 341.108093 382.0 341.701385 97.0 398.647186 96.0 420.638489 98.0 503.162415 406.0 569.275818 104.0 665.220093 274.0 688.252075 93.0 701.187012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329310 PEPMASS=376.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 179.9645 Da; putative annotation: N/A; putative formula: C4H5O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329310 SCANS=7771 50.407501 94.0 50.460999 87.0 58.743801 92.0 59.302502 79.0 70.0588 88.0 70.289101 88.0 87.342499 87.0 92.050499 341.0 116.865501 81.0 127.094002 80.0 179.086899 430.0 180.081894 997.0 187.757507 93.0 192.081802 920.0 194.097305 645.0 196.112793 999.0 208.207199 306.0 211.948502 85.0 288.959595 89.0 301.586487 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329311 PEPMASS=404.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 184.083 Da; putative annotation: N/A; putative formula: C10H17O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329311 SCANS=7772 52.4869 57.0 56.1628 50.0 59.013802 554.0 61.9883 660.0 69.776497 47.0 69.780296 67.0 71.013496 108.0 89.023903 201.0 100.040001 702.0 101.024101 360.0 119.035202 74.0 122.132599 46.0 127.051003 109.0 161.925003 43.0 167.015106 60.0 183.077301 999.0 221.183594 45.0 223.580399 46.0 257.760193 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329312 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 222.0738 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329312 SCANS=7773 58.004299 25.0 59.012199 803.0 71.012199 685.0 73.027901 38.0 79.929199 16.0 80.726196 17.0 83.012199 23.0 85.028 82.0 87.007202 22.0 89.022797 620.0 95.012199 42.0 101.022903 447.0 104.814102 16.0 113.022903 273.0 119.0336 152.0 131.0336 25.0 143.0336 44.0 151.059906 218.0 157.354706 22.0 161.044098 28.0 179.054993 126.0 197.619995 17.0 215.026993 18.0 313.114197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329313 PEPMASS=655.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 506.1654 Da; putative annotation: N/A; putative formula: C15H26N10O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098414_n:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329313 SCANS=7774 59.012299 584.0 71.012398 507.0 71.737396 213.0 75.513702 209.0 77.061501 218.0 89.023003 999.0 105.931999 229.0 113.023697 206.0 125.023102 364.0 129.522507 221.0 130.598907 223.0 143.437103 236.0 149.044403 370.0 171.605896 240.0 173.519104 223.0 196.018494 257.0 260.723907 255.0 269.017914 324.0 277.313293 238.0 280.45459 238.0 281.899689 242.0 309.450287 223.0 322.303802 289.0 339.787811 233.0 501.326385 330.0 595.826782 253.0 602.943115 245.0 613.799072 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329314 PEPMASS=396.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0826 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329314 SCANS=7775 52.578602 74.0 54.570202 82.0 57.232101 79.0 59.012299 561.0 68.185402 87.0 71.012299 422.0 72.9916 666.0 73.028 253.0 74.639603 107.0 84.012398 175.0 85.028099 434.0 89.022797 235.0 91.059502 90.0 92.926498 218.0 94.923599 146.0 101.023003 280.0 103.002197 267.0 113.023102 999.0 114.0233 154.0 122.270302 89.0 126.3181 85.0 130.0802 83.0 131.033493 147.0 138.021301 111.0 144.034393 87.0 150.378296 84.0 156.033707 166.0 186.044601 158.0 192.119797 94.0 193.034195 427.0 252.595901 100.0 257.530396 84.0 276.076202 97.0 309.942596 95.0 396.119202 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329315 PEPMASS=409.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 234.0873 Da; putative annotation: N/A; putative formula: C9H20N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329315 SCANS=7776 50.772999 120.0 54.685799 140.0 57.0331 139.0 59.012402 539.0 69.395699 152.0 71.012497 441.0 72.991997 159.0 73.378899 134.0 81.273201 147.0 84.204002 136.0 85.028198 996.0 87.007301 342.0 91.805 264.0 95.012398 320.0 96.958801 578.0 99.007202 271.0 113.022903 999.0 129.018005 153.0 165.091507 603.0 169.382706 156.0 233.081802 506.0 331.434998 158.0 409.128815 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329316 PEPMASS=417.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 328.2248 Da; putative annotation: N/A; putative formula: C18H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329316 SCANS=7777 57.0331 24.0 59.012402 62.0 68.725098 10.0 69.033401 15.0 70.996498 20.0 71.000099 15.0 71.012299 58.0 72.991699 15.0 74.0233 40.0 74.6278 11.0 75.389503 11.0 75.730003 11.0 79.955803 19.0 80.813301 11.0 83.656403 11.0 85.027901 17.0 86.607101 11.0 89.023102 999.0 96.243797 13.0 97.0644 14.0 101.022903 40.0 101.197098 13.0 111.079697 13.0 122.010597 10.0 125.095802 23.0 159.709595 13.0 161.044296 18.0 166.399994 13.0 168.267899 12.0 171.101898 23.0 185.116501 15.0 207.939102 12.0 225.145294 13.0 262.861694 15.0 327.217499 274.0 343.212891 20.0 345.046387 15.0 373.2005 13.0 387.258209 32.0 395.453613 12.0 417.190002 66.0 417.26651 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329317 PEPMASS=269.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 100.0552 Da; putative annotation: N/A; putative formula: C4H9N2O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:5848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329317 SCANS=7778 69.577499 18.0 69.581596 20.0 80.049301 18.0 92.049301 15.0 109.028099 21.0 116.049103 17.0 118.028198 34.0 118.064903 34.0 120.044296 13.0 123.0438 978.0 134.023697 14.0 136.039001 10.0 137.0233 26.0 149.010605 38.0 150.031097 15.0 151.038803 999.0 152.0466 90.0 160.039398 10.0 163.026505 40.0 164.034195 623.0 165.042297 16.0 178.049896 23.0 250.087799 11.0 251.094894 14.0 254.082397 12.0 269.105408 129.0 269.176086 16.0 269.212494 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329318 PEPMASS=427.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 250.1932 Da; putative annotation: N/A; putative formula: C16H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329318 SCANS=7779 57.036098 19.0 59.016499 255.0 59.043201 39.0 71.015404 236.0 71.046303 21.0 75.006897 177.0 75.016296 276.0 83.017097 70.0 85.028198 106.0 85.033302 176.0 87.007004 95.0 89.033401 48.0 99.011902 519.0 129.020599 679.0 131.032806 234.0 132.023102 29.0 133.015396 88.0 135.041504 119.0 149.090805 31.0 177.036606 999.0 187.145706 349.0 195.058197 107.0 205.155106 110.0 249.147202 321.0 249.165695 161.0 311.223999 877.0 427.192902 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329319 PEPMASS=220.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329319 SCANS=7780 77.043297 64.0 90.0392 12.0 104.049797 37.0 104.058296 87.0 118.028297 226.0 118.040497 40.0 119.033096 20.0 131.037903 196.0 132.044601 309.0 133.030701 28.0 144.043594 184.0 145.043594 74.0 147.031494 156.0 148.054596 30.0 158.023193 85.0 159.0327 385.0 160.040894 999.0 160.051193 40.0 161.040405 101.0 161.052505 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329320 PEPMASS=252.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 94.0269 Da; putative annotation: N/A; putative formula: C3H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:18:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329320 SCANS=7781 91.454102 15.0 128.051193 69.0 130.066803 66.0 144.0457 17.0 158.060303 999.0 181.792603 18.0 192.077606 16.0 234.077194 22.0 240.549606 20.0 252.136703 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329321 PEPMASS=387.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 194.0942 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329321 SCANS=7782 71.049599 10.0 91.018402 10.0 92.026398 47.0 93.034302 90.0 95.013603 40.0 102.055801 31.0 108.021599 45.0 136.016495 77.0 137.024399 47.0 193.086899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329322 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 57.9258 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0178:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329322 SCANS=7783 78.918602 43.0 78.958603 16.0 80.916603 91.0 80.964897 50.0 92.927803 51.0 94.919502 14.0 94.925003 186.0 94.980202 12.0 96.922096 53.0 96.960098 231.0 96.969398 60.0 130.889206 16.0 136.877396 54.0 138.875504 588.0 138.885895 11.0 138.920197 12.0 138.970505 32.0 140.872696 463.0 140.917999 40.0 152.884201 20.0 154.906494 84.0 154.927002 12.0 156.903305 24.0 164.985901 24.0 168.981506 32.0 190.963394 35.0 196.833694 58.0 198.831406 110.0 198.992004 27.0 200.828506 21.0 200.846497 17.0 200.9897 27.0 212.841507 18.0 212.865097 62.0 214.833405 55.0 214.861298 48.0 220.973907 15.0 225.007401 76.0 250.985001 11.0 256.790405 19.0 258.786987 18.0 258.812012 31.0 259.012787 999.0 316.973389 41.0 317.016815 17.0 317.054901 578.0 317.137604 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329323 PEPMASS=368.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 189.0805 Da; putative annotation: N/A; putative formula: C10H12N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329323 SCANS=7784 50.427399 73.0 59.014099 351.0 64.124901 57.0 71.014297 113.0 72.828796 59.0 72.872002 60.0 89.025002 184.0 101.0252 167.0 113.025299 86.0 119.0355 100.0 159.844604 54.0 188.072403 200.0 198.037903 68.0 206.083603 192.0 295.823395 60.0 368.136993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329324 PEPMASS=417.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 224.1802 Da; putative annotation: N/A; putative formula: C13H25N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329324 SCANS=7785 57.0341 104.0 59.013401 493.0 71.013397 350.0 72.992699 286.0 73.0289 117.0 73.032997 29.0 75.008301 453.0 85.028999 469.0 87.008301 257.0 89.023903 202.0 95.013298 91.0 99.008301 95.0 99.531097 24.0 100.933701 31.0 101.023903 103.0 103.003304 122.0 113.023903 695.0 113.060402 30.0 115.003403 40.0 116.011299 49.0 116.9282 43.0 117.018799 55.0 126.612602 27.0 129.019501 49.0 131.034607 61.0 133.014694 43.0 141.4534 30.0 157.014008 80.0 175.024506 115.0 178.285797 35.0 193.035004 157.0 197.991196 29.0 223.169601 32.0 241.180405 338.0 281.247711 81.0 315.281311 28.0 417.213196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329325 PEPMASS=205.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 9.949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329325 SCANS=7786 55.017502 18.0 57.033199 76.0 58.154598 14.0 59.012501 673.0 59.0154 33.0 71.012398 259.0 71.015999 29.0 72.007599 15.0 72.9916 330.0 73.028 115.0 75.007301 999.0 76.010696 32.0 78.957603 60.0 79.955803 29.0 83.012001 19.0 85.028 249.0 87.007202 126.0 89.022903 216.0 92.926498 687.0 94.923599 404.0 95.012398 30.0 96.920799 56.0 96.958603 43.0 96.9683 38.0 99.007401 130.0 101.023102 120.0 103.002098 66.0 111.006897 16.0 113.023003 188.0 114.018097 18.0 114.026398 18.0 119.033997 31.0 124.005997 224.0 124.989899 28.0 129.017899 229.0 130.020996 16.0 137.034698 18.0 141.018097 30.0 145.060806 19.0 154.061096 261.0 154.914703 16.0 159.028702 39.0 163.221893 16.0 165.039703 24.0 168.076706 17.0 177.039597 87.0 193.035095 25.0 195.050201 614.0 195.418106 16.0 196.053894 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329326 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329326 SCANS=7787 65.002701 21.0 97.029297 16.0 120.996498 98.0 123.0093 12.0 124.016602 195.0 139.039993 36.0 152.011597 507.0 165.019394 47.0 173.060806 43.0 184.001099 11.0 209.061401 13.0 210.068802 94.0 237.056 39.0 238.063904 124.0 253.087204 82.0 256.074005 17.0 270.053314 13.0 271.097809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329327 PEPMASS=503.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 162.0512 Da; putative annotation: myo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329327 SCANS=7788 59.013 160.0 59.013401 257.0 59.013901 285.0 59.014301 198.0 71.012901 210.0 71.013496 325.0 71.014 328.0 71.014603 214.0 87.008202 181.0 87.009003 189.0 87.009697 125.0 89.022202 243.0 89.023003 534.0 89.023804 848.0 89.024597 899.0 89.025398 602.0 89.026199 309.0 101.021896 149.0 101.022797 303.0 101.023804 467.0 101.024696 465.0 101.025703 300.0 101.026703 146.0 113.022003 127.0 113.023201 223.0 113.0243 297.0 113.025398 240.0 113.026604 142.0 119.0336 197.0 119.034897 255.0 119.036102 198.0 143.033005 144.0 143.034607 195.0 143.036301 158.0 161.041107 175.0 161.043106 324.0 161.044998 459.0 161.046906 399.0 161.048904 243.0 179.051102 395.0 179.053299 718.0 179.055603 999.0 179.057907 847.0 179.060196 512.0 179.062393 203.0 221.060394 285.0 221.063507 484.0 221.066605 613.0 221.069702 467.0 221.0728 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329328 PEPMASS=517.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 176.0696 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329328 SCANS=7789 53.153301 73.0 59.012901 242.0 71.012802 425.0 73.028603 117.0 78.958099 285.0 79.344902 79.0 83.012703 90.0 85.028603 169.0 87.007797 142.0 89.023598 598.0 96.959198 253.0 96.969002 102.0 101.023598 392.0 104.188301 80.0 109.242996 75.0 109.746101 68.0 113.023804 380.0 119.034302 266.0 130.665695 88.0 136.882996 80.0 143.034607 144.0 157.813004 77.0 161.0448 181.0 179.055496 184.0 193.070908 248.0 219.1745 300.0 240.888199 86.0 303.36731 375.0 355.125214 351.0 517.065918 82.0 517.180115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329329 PEPMASS=486.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 266.0759 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:6342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329329 SCANS=7790 55.017502 42.0 57.033199 79.0 59.012402 999.0 63.850498 17.0 71.012299 132.0 72.634903 16.0 78.158997 21.0 79.955399 19.0 80.7817 23.0 82.028198 23.0 83.012497 81.0 85.027901 345.0 89.022797 283.0 95.0121 34.0 96.958702 39.0 100.038696 933.0 101.022697 573.0 107.048698 206.0 110.974098 25.0 113.022797 252.0 113.914803 21.0 115.919502 41.0 117.057198 19.0 119.033203 374.0 127.680901 18.0 130.480804 21.0 130.942703 23.0 131.070099 60.0 141.015305 50.0 142.049103 47.0 148.420303 19.0 156.700806 19.0 157.013 55.0 160.059906 59.0 208.800507 20.0 213.090302 37.0 214.094894 66.0 219.779404 43.0 219.804092 42.0 220.0802 24.0 234.153702 20.0 243.102005 88.0 244.104004 146.0 265.069885 660.0 268.050201 21.0 322.117004 61.0 373.894897 18.0 470.112701 21.0 486.111115 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329330 PEPMASS=691.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 512.2625 Da; putative annotation: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,?.0?,?]hexadecane-5-carboxylic acid; putative formula: C26H40O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329330 SCANS=7791 58.7104 289.0 59.012798 999.0 67.584503 269.0 71.012802 977.0 89.023399 801.0 90.437897 298.0 101.0233 851.0 113.023102 425.0 137.122803 293.0 143.034302 515.0 161.042404 248.0 175.206406 302.0 235.082596 308.0 247.170303 832.0 303.134094 546.0 303.170288 647.0 387.268799 293.0 397.133911 845.0 415.144104 332.0 449.255096 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329331 PEPMASS=341.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0266 Da; putative annotation: DIHYDROXYMANDELIC ACID; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329331 SCANS=7792 57.034302 12.0 59.013599 59.0 71.013802 38.0 72.993103 16.0 75.008499 44.0 85.029503 166.0 87.008598 36.0 89.024101 20.0 92.063599 19.0 93.034302 11.0 95.014 49.0 99.008698 80.0 103.003502 51.0 113.016197 12.0 113.0243 517.0 113.032402 13.0 115.003998 18.0 117.018997 37.0 121.029404 74.0 129.019104 33.0 139.039902 31.0 157.014099 15.0 163.003693 19.0 165.019196 999.0 165.067001 11.0 166.044296 12.0 175.024704 93.0 183.029694 10.0 297.096985 38.0 341.051208 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329332 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.157 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329332 SCANS=7793 50.680199 26.0 57.339199 28.0 59.0135 107.0 65.431702 28.0 71.013496 127.0 72.992897 46.0 75.008598 84.0 83.005898 31.0 85.029404 296.0 89.024399 67.0 92.064003 47.0 95.013702 77.0 99.008499 140.0 103.003601 94.0 113.024399 999.0 113.032501 46.0 115.003304 38.0 117.019302 65.0 128.344406 35.0 129.018997 47.0 157.014404 39.0 175.024399 293.0 178.050903 35.0 181.160294 194.0 193.035202 256.0 197.880997 41.0 225.149597 904.0 333.217194 166.0 401.203705 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329333 PEPMASS=959.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 796.389 Da; putative annotation: N/A; putative formula: C54H48N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329333 SCANS=7794 71.012497 117.0 72.991798 29.0 73.028198 65.0 83.012299 12.0 85.028099 40.0 87.007202 28.0 89.023003 208.0 99.0075 32.0 101.023102 525.0 103.038696 208.0 113.023102 31.0 115.038696 34.0 119.033798 170.0 127.038803 20.0 131.033707 83.0 143.033798 164.0 145.049301 56.0 163.060196 999.0 205.071198 404.0 247.082108 539.0 248.085907 11.0 265.092194 26.0 295.104614 25.0 307.103699 188.0 325.114014 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329334 PEPMASS=1395.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 698.2278 Da; putative annotation: N/A; putative formula: C42H30N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_2993:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329334 SCANS=7795 117.036102 74.0 117.824097 11.0 119.050697 452.0 121.031197 44.0 145.031693 266.0 146.035904 46.0 162.034698 31.0 163.040298 999.0 164.046799 14.0 177.055893 12.0 178.063202 16.0 193.049103 11.0 206.995697 12.0 334.994812 12.0 363.0737 14.0 550.599915 11.0 551.197083 29.0 552.192871 17.0 697.228394 412.0 698.231079 144.0 699.250916 11.0 700.240723 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329335 PEPMASS=483.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 304.1517 Da; putative annotation: N/A; putative formula: C14H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329335 SCANS=7796 55.018101 48.0 59.013199 452.0 71.013298 498.0 72.992798 45.0 73.028999 100.0 82.1689 49.0 85.029099 214.0 87.008797 55.0 89.0242 344.0 93.034599 52.0 99.008698 59.0 101.024399 402.0 101.566704 45.0 109.029602 118.0 111.045197 147.0 113.024399 155.0 119.034897 82.0 121.029503 353.0 123.045197 999.0 131.035004 50.0 161.045395 151.0 179.056107 355.0 192.7061 45.0 194.078003 40.0 221.066193 114.0 311.128113 47.0 423.187012 779.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329336 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:F_9H_Campy_60stepped_1E5_Top5:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329336 SCANS=7797 59.012901 17.0 59.0131 21.0 59.013302 18.0 71.012497 18.0 71.012802 45.0 71.013 75.0 71.013298 87.0 71.013603 61.0 71.013901 33.0 72.9916 25.0 72.991898 83.0 72.992203 157.0 72.9925 228.0 72.992798 203.0 72.993103 124.0 72.993401 51.0 75.0065 22.0 75.006798 31.0 75.007202 94.0 75.0075 320.0 75.007797 650.0 75.008102 999.0 75.0084 985.0 75.008698 630.0 75.009003 298.0 75.0093 80.0 75.009598 22.0 75.009903 18.0 75.010498 16.0 89.023102 27.0 89.023499 55.0 89.023903 84.0 89.0243 79.0 89.024696 48.0 89.025101 20.0 117.018501 25.0 117.019096 39.0 117.019699 36.0 117.020302 22.0 135.025406 12.0 135.026199 20.0 135.026901 42.0 135.027603 131.0 135.028397 403.0 135.029099 719.0 135.029907 988.0 135.030594 823.0 135.031403 492.0 135.032104 183.0 135.032898 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329337 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 280.1672 Da; putative annotation: N/A; putative formula: C16H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:7311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329337 SCANS=7798 50.747501 116.0 55.898899 100.0 59.012199 999.0 71.012199 376.0 72.303802 99.0 78.667397 100.0 80.530899 100.0 85.027702 172.0 87.007401 114.0 89.022903 136.0 92.187103 229.0 92.193298 343.0 96.958504 340.0 99.472702 128.0 101.022499 248.0 107.6539 127.0 109.963799 123.0 130.429596 117.0 130.918396 117.0 137.023697 251.0 143.0448 152.0 157.698807 136.0 160.016098 130.0 175.039307 242.0 177.032806 227.0 185.036896 249.0 195.069107 200.0 216.413101 128.0 249.062698 165.0 286.747589 124.0 301.388885 131.0 327.404907 124.0 348.027191 136.0 450.898499 152.0 475.279907 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329338 PEPMASS=387.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 212.0461 Da; putative annotation: N/A; putative formula: C7H9N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_03:scan:3165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329338 SCANS=7799 53.5275 14.0 57.033199 26.0 59.012299 145.0 60.3125 15.0 71.012199 64.0 75.007202 81.0 85.027901 266.0 87.007202 22.0 93.902496 17.0 95.011902 127.0 99.007202 110.0 108.051102 14.0 113.014503 27.0 113.022797 507.0 115.001503 18.0 117.017601 29.0 175.023804 106.0 183.111694 19.0 186.463501 15.0 202.752701 20.0 211.038803 999.0 268.799286 19.0 387.067108 23.0 387.201294 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329339 PEPMASS=839.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 690.2251 Da; putative annotation: N/A; putative formula: C29H46N4O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329339 SCANS=7800 59.012901 304.0 60.4272 201.0 71.012901 434.0 73.028603 198.0 86.428596 185.0 89.023399 550.0 101.023499 533.0 113.023399 556.0 128.034103 325.0 131.034103 883.0 149.044998 453.0 161.044693 470.0 179.056198 246.0 221.065903 234.0 263.077789 254.0 276.748901 190.0 303.138611 234.0 311.113403 204.0 324.921906 199.0 334.024109 205.0 395.12149 300.0 467.141815 339.0 527.162781 999.0 587.184875 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329340 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 304.0941 Da; putative annotation: N/A; putative formula: C12H24N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329340 SCANS=7801 57.033901 27.0 59.0131 149.0 71.013199 116.0 74.0242 146.0 75.0084 69.0 85.028999 307.0 87.008598 51.0 89.024002 16.0 95.013298 133.0 97.028999 95.0 99.008202 131.0 103.003998 60.0 113.0243 662.0 115.003899 19.0 117.019501 48.0 125.024696 15.0 129.019608 44.0 129.044601 11.0 137.024399 199.0 138.032898 13.0 139.040207 20.0 157.012604 13.0 161.023697 13.0 163.041 15.0 165.019897 46.0 166.027405 16.0 175.0242 101.0 179.036102 26.0 192.067001 109.0 202.063995 16.0 217.087601 48.0 219.067596 75.0 220.073593 21.0 235.098495 22.0 244.075394 75.0 259.098511 69.0 263.996307 23.0 285.077515 61.0 303.087311 999.0 304.093109 66.0 352.899597 12.0 479.118988 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329341 PEPMASS=497.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 322.0452 Da; putative annotation: N/A; putative formula: C22H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329341 SCANS=7802 57.033699 33.0 59.013 137.0 71.0131 57.0 72.9925 13.0 75.008102 61.0 85.028999 355.0 87.008102 21.0 89.023903 11.0 95.013496 143.0 99.008499 100.0 103.003403 62.0 113.024399 882.0 115.003601 27.0 117.019501 31.0 129.019394 26.0 174.955994 40.0 175.024796 263.0 253.050598 999.0 254.053894 54.0 265.105286 79.0 287.035095 39.0 315.029694 132.0 383.017609 29.0 429.082611 70.0 429.214203 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329342 PEPMASS=465.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329342 SCANS=7803 55.017601 76.0 57.032902 57.0 59.012501 619.0 69.403603 286.0 71.012497 554.0 73.028 187.0 85.028198 238.0 86.670502 47.0 89.023003 285.0 96.777802 107.0 99.007401 200.0 101.022903 342.0 110.859001 46.0 113.022903 106.0 119.033501 88.0 131.032898 73.0 131.258606 53.0 149.044006 169.0 161.044907 116.0 182.222 54.0 185.116806 209.0 191.054001 61.0 269.716888 52.0 315.998199 52.0 333.190887 361.0 371.038788 54.0 435.136292 62.0 450.158813 56.0 463.937103 53.0 465.178986 77.0 465.23349 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329343 PEPMASS=1513.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381023-01_C48H74O22_(2E)-6-({4-O-[(2E)-6-({6-O-[(2E)-6-(beta-D-Glucopyranosyloxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoic acid (delta mass: 512.2592 Da; putative annotation: N/A; putative formula: C32H37N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329343 SCANS=7804 89.024101 33.0 101.025597 57.0 113.024002 86.0 119.036003 68.0 121.103699 42.0 127.075996 39.0 139.112793 92.0 155.071899 17.0 161.044998 93.0 165.091599 75.0 167.107407 40.0 179.056793 37.0 183.102997 326.0 184.104004 15.0 197.117996 17.0 207.102402 13.0 225.113205 48.0 301.170105 18.0 327.144409 157.0 328.145691 11.0 345.154602 348.0 346.161407 40.0 387.167999 23.0 493.247803 27.0 511.256714 478.0 512.26001 69.0 535.247009 11.0 655.299683 63.0 656.297607 23.0 673.309326 68.0 674.310913 14.0 821.388306 29.0 822.400696 14.0 839.409485 999.0 840.410278 335.0 841.415283 70.0 881.417786 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329344 PEPMASS=1235.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-(2-Methylpropanoyl)-.alpha.-D-glucopyranosyl .alpha.-D-glucopyranoside (delta mass: 824.3259 Da; putative annotation: N/A; putative formula: C46H53N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8242:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329344 SCANS=7805 87.013397 18.0 87.045502 439.0 97.0308 28.0 99.006699 17.0 101.024696 93.0 109.024902 25.0 119.034103 31.0 139.030502 30.0 143.033295 66.0 149.044693 42.0 151.496994 14.0 152.085098 38.0 161.048004 47.0 180.059097 58.0 191.0578 29.0 195.778107 14.0 212.324203 10.0 239.097702 19.0 243.042007 24.0 268.123596 17.0 283.089111 22.0 302.07431 11.0 302.142609 28.0 305.105896 14.0 317.040802 19.0 323.095001 783.0 324.101013 72.0 341.110596 88.0 342.11319 17.0 363.093414 15.0 380.184113 17.0 393.141388 39.0 410.175507 31.0 411.148712 999.0 412.154907 85.0 433.623688 11.0 456.944214 28.0 481.192413 14.0 492.874298 33.0 520.10022 25.0 571.214172 13.0 699.11731 20.0 820.312927 19.0 823.298828 59.0 824.31543 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329345 PEPMASS=264.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-1-E220_IR002_057:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329345 SCANS=7806 51.918499 18.0 53.642399 12.0 58.545502 14.0 59.012299 155.0 71.0121 119.0 71.745796 13.0 72.402397 15.0 75.259399 12.0 84.007401 999.0 85.027802 21.0 89.022903 102.0 113.022499 64.0 121.863197 14.0 126.674103 18.0 178.943497 22.0 240.685593 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329346 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329346 SCANS=7807 59.013199 891.0 61.987499 166.0 68.994904 126.0 71.013199 680.0 72.992401 391.0 75.008301 744.0 76.872498 76.0 83.050102 731.0 87.008301 95.0 89.024101 751.0 93.814301 77.0 95.050301 86.0 101.0243 212.0 112.985802 332.0 113.024597 122.0 119.034798 125.0 119.6147 89.0 121.030602 121.0 137.024994 103.0 141.472595 87.0 143.1082 94.0 151.040894 103.0 156.312698 87.0 161.024994 97.0 179.055405 98.0 184.601105 87.0 189.092194 400.0 197.046997 116.0 222.168396 97.0 228.632004 82.0 295.133209 117.0 311.094513 97.0 314.119385 372.0 325.147705 310.0 329.136993 999.0 341.105286 116.0 341.141205 508.0 401.162415 161.0 401.307312 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329347 PEPMASS=681.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 502.0552 Da; putative annotation: N/A; putative formula: C20H18N6O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329347 SCANS=7808 41.000801 14.0 44.998299 28.0 58.001701 28.0 59.0121 528.0 69.029198 56.0 70.801201 14.0 71.011902 649.0 72.8078 28.0 73.027397 707.0 75.170998 14.0 79.0158 28.0 81.034798 70.0 83.010101 103.0 84.0196 14.0 85.0261 112.0 87.007301 79.0 89.021896 999.0 91.068901 14.0 95.013397 28.0 97.025398 444.0 99.003899 28.0 100.721397 14.0 101.022102 816.0 107.033096 28.0 113.020599 317.0 115.037498 70.0 119.031403 197.0 125.021896 70.0 129.019501 28.0 131.032303 70.0 133.049301 14.0 141.022507 28.0 143.032394 175.0 147.029907 28.0 149.042496 42.0 159.028595 139.0 160.552795 14.0 161.044693 984.0 177.039307 42.0 179.053299 578.0 189.0448 28.0 221.075195 42.0 225.065399 28.0 261.068298 28.0 263.079498 56.0 279.075806 28.0 281.096191 42.0 309.080597 42.0 339.093689 85.0 341.112701 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329348 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3,7-Dimethylocta-2,6-dien-1-yl 6-O-.alpha.-L-arabinofuranosyl-.beta.-D-glucopyranoside (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:10813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329348 SCANS=7809 50.469101 17.0 56.804699 18.0 58.354801 18.0 59.011799 32.0 59.013199 539.0 64.847397 22.0 65.162201 23.0 67.775299 21.0 71.013397 536.0 73.028999 83.0 80.1698 21.0 83.2342 20.0 85.029099 68.0 89.024101 999.0 91.913498 58.0 94.652199 20.0 101.0243 523.0 101.222099 22.0 109.078598 23.0 112.985703 70.0 113.024399 288.0 115.076302 31.0 119.035004 324.0 128.533295 23.0 129.019608 38.0 131.034897 435.0 143.034897 72.0 149.045395 313.0 161.045303 108.0 163.039993 72.0 174.955795 51.0 179.056107 147.0 190.929001 29.0 191.056 234.0 192.059601 29.0 209.117905 31.0 229.873901 27.0 269.139587 99.0 284.031799 33.0 285.03949 30.0 307.134003 68.0 353.196899 76.0 380.061493 28.0 426.854309 29.0 446.341095 27.0 464.906403 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329349 PEPMASS=516.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 370.019 Da; putative annotation: N/A; putative formula: C16H18O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329349 SCANS=7810 74.024101 56.0 84.044998 17.0 98.0242 16.0 104.035004 30.0 116.035004 184.0 146.045502 999.0 173.463104 33.0 331.054504 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329350 PEPMASS=416.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 237.0842 Da; putative annotation: N/A; putative formula: C12H17NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329350 SCANS=7811 59.013199 489.0 60.1609 42.0 61.023201 43.0 66.0457 43.0 71.013199 384.0 72.992599 45.0 73.0289 165.0 75.008202 660.0 78.649101 46.0 82.683403 42.0 85.028999 75.0 87.0084 247.0 88.987602 81.0 89.024002 999.0 92.223999 46.0 95.7314 44.0 96.959602 53.0 97.029297 72.0 101.0242 962.0 102.293503 40.0 103.235497 45.0 105.019096 652.0 110.985298 75.0 113.0243 323.0 118.050797 901.0 119.034798 374.0 119.054001 58.0 125.0242 66.0 129.019302 121.0 131.035095 97.0 135.0298 760.0 143.034698 191.0 161.045502 204.0 165.040298 82.0 179.056 475.0 180.746399 54.0 190.071594 379.0 191.055893 569.0 191.075195 71.0 192.059601 136.0 199.382904 51.0 202.2435 47.0 207.050903 171.0 209.679199 44.0 221.066803 124.0 237.061493 73.0 249.534103 49.0 267.072205 53.0 280.103607 78.0 389.183197 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329351 PEPMASS=591.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 412.1206 Da; putative annotation: N/A; putative formula: C20H20N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_7:scan:4915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329351 SCANS=7812 53.904999 25.0 55.905998 26.0 55.908798 23.0 59.012699 418.0 71.012703 311.0 73.028397 175.0 83.012802 56.0 83.9841 22.0 85.028603 47.0 87.007698 256.0 89.023201 582.0 95.013 28.0 97.028503 73.0 101.0233 795.0 104.909401 21.0 112.984497 55.0 113.0233 446.0 115.039001 41.0 119.033897 121.0 125.023598 71.0 128.034393 49.0 131.034195 77.0 143.033798 265.0 149.044495 100.0 153.840698 21.0 155.034103 24.0 161.044495 663.0 161.059494 40.0 176.886703 22.0 179.054993 432.0 203.054901 204.0 217.726196 62.0 221.065796 481.0 245.067795 30.0 263.076813 234.0 290.089996 23.0 302.599792 25.0 323.098114 85.0 341.1091 65.0 383.119507 33.0 409.230194 22.0 425.129211 71.0 485.0672 29.0 485.149811 999.0 486.150909 96.0 503.160004 758.0 504.165497 62.0 545.17157 358.0 546.174683 59.0 555.935486 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329352 PEPMASS=537.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.2823 Da; putative annotation: N/A; putative formula: C23H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_28:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329352 SCANS=7813 57.033501 16.0 59.012798 141.0 59.6996 18.0 71.012802 130.0 72.991997 21.0 73.028297 19.0 75.007698 135.0 83.012398 12.0 85.028397 345.0 87.007698 61.0 89.023399 68.0 95.012802 120.0 99.000702 13.0 99.007599 155.0 99.044197 14.0 101.0233 49.0 103.002602 68.0 103.039101 26.0 111.007896 18.0 112.984497 39.0 112.998398 11.0 113.0233 999.0 113.043297 18.0 114.026497 15.0 115.002602 57.0 117.018204 84.0 119.033798 15.0 125.0233 26.0 129.018402 54.0 157.013107 36.0 161.044998 13.0 163.060593 24.0 168.042007 28.0 175.023697 252.0 183.064606 40.0 224.068802 15.0 253.216995 182.0 307.103302 27.0 331.264801 36.0 343.264709 60.0 352.983398 15.0 361.2742 500.0 362.277405 55.0 393.283813 13.0 475.304413 12.0 478.289886 78.0 491.176605 14.0 519.293823 15.0 536.255371 14.0 537.30658 729.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329353 PEPMASS=579.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.2923 Da; putative annotation: N/A; putative formula: C25H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_24:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329353 SCANS=7814 57.0336 15.0 59.012798 104.0 64.367302 17.0 64.3713 15.0 68.994598 22.0 71.012703 104.0 72.991997 34.0 75.007698 117.0 83.013 13.0 85.0224 13.0 85.028397 350.0 87.0075 62.0 89.0233 44.0 95.012703 115.0 99.007599 187.0 103.002502 79.0 111.007698 12.0 112.984596 68.0 113.000397 16.0 113.0233 999.0 113.042099 10.0 114.026604 28.0 115.002502 38.0 117.018204 77.0 129.018295 65.0 139.002106 14.0 157.013 31.0 175.023804 358.0 175.041 17.0 176.027695 10.0 191.000305 24.0 193.050293 49.0 341.284607 33.0 359.294891 181.0 360.2995 21.0 385.273987 185.0 386.276611 28.0 403.221191 17.0 403.284485 730.0 403.3461 18.0 404.288605 104.0 499.272797 30.0 517.313416 28.0 561.302429 21.0 578.293213 11.0 578.384888 11.0 579.226196 14.0 579.31543 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329354 PEPMASS=215.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:4269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329354 SCANS=7815 59.012699 270.0 71.012703 439.0 73.028503 77.0 85.028198 396.0 87.007698 69.0 89.016899 59.0 89.023201 999.0 90.0261 37.0 93.5802 35.0 99.007599 130.0 99.044296 93.0 101.023102 108.0 107.060204 278.0 111.0075 143.0 113.023102 199.0 115.038902 113.0 116.070503 213.0 117.018799 43.0 119.033997 51.0 123.043999 37.0 125.023399 414.0 126.027298 36.0 129.054901 54.0 130.994003 47.0 141.018707 39.0 143.033798 98.0 143.045395 35.0 148.042496 44.0 153.055603 41.0 154.0495 68.0 155.034103 98.0 161.044403 70.0 166.992096 46.0 167.033905 101.0 171.149307 366.0 173.093201 42.0 177.901993 48.0 178.903305 45.0 179.054794 200.0 185.044006 39.0 194.986496 82.0 195.006195 43.0 197.044296 110.0 198.039703 61.0 214.991699 57.0 215.013794 186.0 215.032104 59.0 215.054703 586.0 215.1035 55.0 215.139404 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329355 PEPMASS=181.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sesamol (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329355 SCANS=7816 72.719704 31.0 80.963799 41.0 81.033302 57.0 85.027802 66.0 93.033096 89.0 95.012299 47.0 99.007301 40.0 108.020103 732.0 109.028 999.0 121.028603 35.0 122.0355 37.0 123.007599 57.0 125.022598 48.0 125.215797 34.0 135.006897 59.0 137.023102 755.0 137.0961 45.0 139.038696 41.0 139.815094 33.0 139.826294 45.0 153.018494 41.0 153.054199 33.0 159.974792 33.0 166.026093 81.0 170.374802 32.0 174.451508 32.0 181.013596 255.0 181.036301 47.0 181.049805 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329356 PEPMASS=1028.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309384 DIBOA + O-Hex (delta mass: 686.1648 Da; putative annotation: N/A; putative formula: C30H34N6O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_GC3_01_8316:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329356 SCANS=7817 124.040398 124.0 125.035797 11.0 134.023102 61.0 137.038696 20.0 150.018494 14.0 152.034698 97.0 162.016098 94.0 172.072098 15.0 179.883606 13.0 180.029404 999.0 181.034302 79.0 189.677307 21.0 234.010193 19.0 342.080994 600.0 343.083893 46.0 419.813599 12.0 497.790802 14.0 684.19281 13.0 718.010193 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329357 PEPMASS=600.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 391.1842 Da; putative annotation: N/A; putative formula: C15H17N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:2930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329357 SCANS=7818 166.056702 264.0 180.065796 343.0 181.071396 344.0 209.076004 999.0 282.1138 602.0 311.160095 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329358 PEPMASS=384.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 38.9763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:8353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329358 SCANS=7819 52.632401 14.0 57.033798 63.0 59.013199 18.0 60.4767 15.0 64.898499 15.0 69.613403 18.0 72.560997 17.0 91.914902 46.0 98.004204 17.0 101.363899 21.0 109.029297 158.0 112.985397 98.0 121.029297 259.0 122.032799 42.0 125.0243 25.0 126.443703 18.0 140.277802 18.0 162.032394 38.0 165.055496 999.0 165.0625 42.0 166.058701 236.0 167.060806 39.0 169.014099 29.0 175.039902 89.0 176.047607 35.0 179.071106 344.0 180.074905 63.0 187.040405 85.0 189.056198 26.0 191.035599 25.0 205.0867 32.0 211.040604 75.0 223.097794 45.0 224.100906 27.0 242.617493 21.0 318.4086 23.0 321.077087 111.0 345.134399 567.0 346.137604 257.0 347.140289 74.0 348.140594 26.0 370.793701 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329359 PEPMASS=1017.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methoxy-myricetin-3-O-hexoside (delta mass: 524.2257 Da; putative annotation: N/A; putative formula: C26H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329359 SCANS=7820 107.080803 11.0 131.081604 12.0 173.538895 263.0 183.693893 15.0 217.818604 15.0 226.983002 17.0 276.748596 16.0 283.370605 19.0 287.019409 47.0 297.054504 17.0 301.034698 35.0 315.013885 136.0 316.022003 31.0 330.036987 491.0 330.082092 36.0 331.044098 214.0 493.0979 999.0 494.100586 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329360 PEPMASS=797.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 132.0533 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329360 SCANS=7821 87.0084 12.0 89.023499 91.0 95.0242 33.0 97.0289 13.0 101.023499 97.0 108.167702 13.0 113.023499 59.0 113.034698 263.0 114.0187 134.0 114.026497 23.0 114.7061 14.0 116.239899 15.0 119.033897 74.0 125.023804 45.0 125.033203 16.0 131.045197 999.0 131.0625 22.0 131.246796 20.0 143.033905 46.0 145.061493 24.0 148.747604 74.0 148.758301 31.0 148.767899 26.0 159.029297 25.0 161.044403 70.0 173.546799 94.0 179.055099 288.0 186.916595 22.0 221.065796 108.0 285.080597 457.0 286.085388 26.0 301.055603 26.0 323.097504 107.0 341.107697 98.0 383.118713 476.0 383.173615 32.0 443.14151 54.0 455.09021 41.0 473.160706 26.0 485.150208 52.0 503.161407 144.0 545.172119 544.0 546.174316 39.0 605.193115 170.0 665.214172 716.0 666.216187 71.0 797.266724 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329361 PEPMASS=474.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 299.1525 Da; putative annotation: N/A; putative formula: C11H21N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329361 SCANS=7822 59.013302 157.0 71.012299 205.0 71.012802 366.0 71.013397 501.0 71.014 415.0 71.014503 247.0 72.9925 146.0 72.993103 139.0 75.0075 223.0 75.008102 348.0 75.008698 355.0 75.009399 230.0 85.027603 192.0 85.028397 375.0 85.029099 560.0 85.0299 524.0 85.030602 328.0 85.031403 146.0 87.0075 144.0 87.008202 227.0 87.009003 235.0 87.009804 153.0 95.013603 173.0 95.014503 143.0 99.007004 165.0 99.007896 274.0 99.008904 324.0 99.009804 233.0 99.010696 128.0 113.021599 322.0 113.022697 652.0 113.023903 999.0 113.025002 978.0 113.0261 624.0 113.027298 294.0 175.024002 176.0 175.026199 169.0 225.053696 179.0 225.0569 194.0 225.060104 130.0 283.112915 145.0 283.117493 243.0 283.122009 299.0 283.126495 223.0 298.132996 142.0 298.137909 291.0 298.142792 449.0 298.147614 444.0 298.152496 285.0 298.15741 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329362 PEPMASS=835.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307491 Liquiritin (delta mass: 418.1188 Da; putative annotation: N/A; putative formula: C22H27O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_BC5_01_3259:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329362 SCANS=7823 119.050499 183.0 120.050003 18.0 135.008698 82.0 153.018005 105.0 180.005798 12.0 255.066299 999.0 256.070801 63.0 417.121704 217.0 418.113007 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329363 PEPMASS=952.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiculisporic acid (delta mass: 625.3867 Da; putative annotation: N/A; putative formula: C41H56NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3014:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329363 SCANS=7824 93.7537 32.0 101.033699 30.0 124.015404 44.0 133.650299 14.0 141.128494 39.0 145.019501 77.0 153.308807 18.0 164.997604 44.0 168.083496 41.0 193.159393 53.0 195.173401 45.0 209.189301 36.0 212.213806 80.0 219.174805 31.0 221.190994 135.0 237.178299 13.0 239.201096 999.0 239.425201 23.0 239.573898 24.0 240.197998 25.0 255.195404 456.0 265.179199 819.0 266.186615 36.0 267.159393 57.0 283.191986 461.0 321.979797 37.0 325.18161 36.0 326.193298 29.0 327.178101 790.0 328.186798 105.0 329.158295 260.0 474.994507 30.0 717.102478 15.0 811.03241 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329364 PEPMASS=340.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 147.9528 Da; putative annotation: N/A; putative formula: CN4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_W:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329364 SCANS=7825 79.9571 17.0 85.029198 14.0 96.960197 44.0 113.024902 42.0 134.037796 55.0 149.061493 65.0 154.087997 10.0 164.918503 65.0 165.056396 12.0 178.028198 58.0 193.050797 999.0 194.054596 41.0 204.926498 12.0 212.003998 46.0 227.144302 12.0 273.00769 384.0 283.083588 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329365 PEPMASS=574.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 395.143 Da; putative annotation: N/A; putative formula: C15H25NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329365 SCANS=7826 54.826199 12.0 58.603699 10.0 59.013599 114.0 71.013702 109.0 74.864899 11.0 79.0793 11.0 84.219101 14.0 87.008598 78.0 89.0243 542.0 91.997803 12.0 92.064301 18.0 101.0243 112.0 109.029297 25.0 113.024399 132.0 119.034897 138.0 126.056 22.0 131.034805 35.0 140.5672 14.0 142.0513 19.0 143.035004 60.0 149.045303 45.0 154.051102 85.0 154.748596 12.0 161.045395 209.0 168.066803 39.0 177.040802 31.0 179.056 999.0 184.061493 78.0 186.078201 35.0 202.788193 16.0 216.428207 12.0 226.071304 15.0 242.759995 15.0 244.082306 17.0 249.034302 12.0 304.108612 18.0 364.128113 20.0 369.679596 14.0 513.343872 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329366 PEPMASS=543.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 331.0684 Da; putative annotation: N/A; putative formula: C10H14N5O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329366 SCANS=7827 79.957001 23.0 80.964996 19.0 88.165298 12.0 98.995201 10.0 113.024399 29.0 143.457199 10.0 175.026001 11.0 182.517105 11.0 211.981506 21.0 211.987305 17.0 212.002396 999.0 308.07901 40.0 324.921906 14.0 412.778595 13.0 543.067078 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329367 PEPMASS=593.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 252.0473 Da; putative annotation: N/A; putative formula: C13H8N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329367 SCANS=7828 55.9062 10.0 55.909199 34.0 59.0135 102.0 60.992802 16.0 71.013702 208.0 73.029404 58.0 83.013702 28.0 85.029404 27.0 87.008598 35.0 88.9879 267.0 89.0243 688.0 89.028603 12.0 95.013802 20.0 97.029404 57.0 101.017502 10.0 101.0243 281.0 113.0243 660.0 115.039902 26.0 119.034798 196.0 125.0243 28.0 131.034805 38.0 143.034805 157.0 149.045197 25.0 161.045395 999.0 179.056 399.0 221.066193 42.0 245.066696 39.0 263.076904 29.0 323.098297 276.0 341.108795 51.0 383.119385 355.0 425.129791 182.0 443.141113 33.0 503.161804 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329368 PEPMASS=241.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 60.0562 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_21:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329368 SCANS=7829 59.012798 802.0 68.994598 58.0 72.0205 35.0 79.956001 69.0 80.964104 133.0 92.994598 49.0 96.008102 185.0 99.924896 43.0 102.000702 279.0 111.043602 39.0 112.984497 160.0 126.0009 284.0 130.991699 62.0 132.990601 38.0 137.001495 68.0 147.337708 42.0 153.126999 61.0 154.990707 186.0 155.045395 50.0 155.117599 56.0 157.007294 126.0 158.342804 42.0 161.062393 39.0 162.055206 143.0 166.026199 423.0 177.013504 47.0 179.106003 76.0 180.990601 52.0 181.008408 53.0 181.031296 50.0 181.049698 999.0 182.052094 61.0 192.987595 66.0 196.983795 144.0 197.039001 48.0 197.117203 814.0 197.858307 104.0 198.121506 38.0 200.995193 55.0 220.982697 355.0 223.096298 101.0 240.988602 317.0 241.026505 137.0 241.073105 138.0 241.106903 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329369 PEPMASS=921.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 760.4252 Da; putative annotation: N/A; putative formula: C52H60N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329369 SCANS=7830 69.033699 12.0 71.012901 668.0 72.992302 12.0 73.028603 267.0 75.007896 20.0 81.0336 16.0 83.013 108.0 85.028603 304.0 86.0 10.0 87.007896 53.0 87.044296 12.0 89.023598 552.0 95.013 65.0 97.028702 55.0 99.007896 85.0 101.023598 999.0 103.039299 93.0 111.008003 66.0 113.023598 541.0 115.039299 57.0 119.034203 293.0 124.015999 14.0 125.023697 88.0 127.039398 20.0 129.018707 73.0 131.034393 59.0 141.018799 53.0 143.034393 202.0 145.049896 29.0 149.044998 18.0 159.029495 64.0 161.044998 269.0 163.060806 59.0 179.055801 46.0 205.071396 56.0 247.082504 46.0 449.292389 16.0 467.301697 213.0 611.344421 150.0 613.359619 56.0 629.355286 571.0 757.404175 58.0 775.414124 441.0 921.472412 824.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329370 PEPMASS=394.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 219.041 Da; putative annotation: N/A; putative formula: C6H10N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329370 SCANS=7831 50.439499 11.0 71.013298 113.0 72.9925 18.0 75.008202 90.0 83.013298 12.0 85.0289 467.0 87.008202 70.0 89.023598 32.0 90.982002 11.0 95.013298 222.0 95.0243 16.0 97.0401 83.0 99.008202 193.0 103.002998 69.0 110.0354 50.0 111.008003 20.0 113.023804 999.0 115.003098 41.0 117.0187 66.0 122.035103 18.0 126.025101 12.0 126.030197 214.0 129.018402 38.0 140.045898 11.0 152.057907 11.0 157.013306 24.0 173.472504 20.0 175.023895 218.0 182.056198 234.0 196.447205 11.0 358.087708 853.0 394.063812 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329371 PEPMASS=172.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100508 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 28.0422 Da; putative annotation: N/A; putative formula: CH4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC_einspuel_1:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329371 SCANS=7832 74.992104 36.0 108.047096 79.0 115.044197 104.0 116.0504 30.0 130.052399 47.0 141.043106 25.0 142.048004 173.0 143.060501 83.0 144.045197 999.0 144.065598 182.0 146.102402 67.0 172.046204 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329372 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Arabitol (delta mass: 23.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329372 SCANS=7833 59.013901 618.0 71.014503 741.0 72.993797 143.0 73.028297 177.0 74.025101 268.0 75.008904 668.0 78.959503 187.0 79.957397 175.0 82.031998 100.0 83.015099 107.0 85.029999 383.0 87.009399 226.0 89.024399 620.0 92.928497 108.0 96.967796 251.0 99.007797 135.0 101.024399 474.0 111.009201 718.0 112.9879 98.0 113.025597 166.0 116.047096 230.0 117.019402 158.0 119.033997 190.0 124.009201 216.0 124.992302 100.0 126.0215 118.0 127.050301 468.0 129.019699 519.0 131.0383 211.0 131.082397 129.0 132.996399 295.0 133.0495 130.0 138.0233 156.0 143.042206 349.0 146.081802 195.0 149.047195 115.0 151.007599 578.0 151.060898 999.0 152.003693 211.0 152.065094 113.0 154.014496 159.0 154.999802 296.0 155.047104 140.0 161.044998 318.0 163.059906 320.0 165.039597 580.0 171.042801 104.0 173.008408 660.0 173.1306 239.0 174.0103 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329373 PEPMASS=712.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 386.1449 Da; putative annotation: N/A; putative formula: C16H26N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D115_NEG:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329373 SCANS=7834 75.008301 12.0 85.029099 128.0 87.008301 17.0 95.013397 85.0 99.0084 48.0 103.002899 19.0 113.023903 403.0 115.002998 11.0 117.0186 24.0 129.018707 15.0 150.048904 12.0 150.055405 191.0 175.024094 98.0 326.087189 999.0 327.089691 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329374 PEPMASS=544.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.1949 Da; putative annotation: N/A; putative formula: C23H31NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329374 SCANS=7835 56.9161 29.0 56.948101 28.0 59.5504 32.0 61.718498 35.0 63.137699 32.0 71.0131 73.0 75.008003 120.0 85.028999 489.0 87.008003 56.0 95.013199 236.0 96.959297 66.0 99.007896 129.0 103.002899 50.0 113.023697 999.0 117.018303 105.0 118.399002 31.0 159.209702 30.0 175.024002 238.0 191.951706 31.0 215.007706 30.0 229.996094 46.0 231.003006 76.0 261.251892 34.0 271.832214 37.0 282.076599 66.0 311.114899 45.0 312.122314 41.0 339.146301 442.0 340.153809 584.0 368.184906 303.0 464.299988 486.0 544.215271 838.0 544.257202 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329375 PEPMASS=551.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 376.3348 Da; putative annotation: N/A; putative formula: C25H44O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_13NEG:scan:5921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329375 SCANS=7836 71.014198 37.0 75.009201 48.0 85.029999 248.0 87.009399 30.0 89.024803 15.0 95.014503 126.0 99.009399 112.0 103.004501 38.0 113.0252 537.0 115.004501 25.0 117.020103 29.0 129.020294 32.0 157.015106 10.0 175.026199 111.0 297.246307 14.0 333.319092 15.0 375.329987 676.0 489.470215 11.0 507.318909 15.0 507.478912 11.0 515.376221 11.0 515.44873 11.0 533.388672 10.0 533.462097 33.0 551.311279 63.0 551.362305 999.0 551.40033 83.0 551.47168 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329376 PEPMASS=783.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 604.1795 Da; putative annotation: N/A; putative formula: C22H40N2O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329376 SCANS=7837 51.582802 39.0 56.698601 43.0 59.012402 543.0 63.801498 43.0 71.012299 545.0 73.028 91.0 73.977798 42.0 89.022903 999.0 91.866203 111.0 97.028099 59.0 101.023003 729.0 113.023102 356.0 115.694099 50.0 119.0336 412.0 125.023201 77.0 131.033798 177.0 143.033905 132.0 149.044495 67.0 149.160995 60.0 161.044296 378.0 179.055405 682.0 206.020905 177.0 221.044907 249.0 221.066498 344.0 325.520508 66.0 395.116211 89.0 457.859192 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329377 PEPMASS=510.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 335.2178 Da; putative annotation: N/A; putative formula: C14H25N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329377 SCANS=7838 54.131599 21.0 57.033199 75.0 59.012501 249.0 59.660301 22.0 60.015499 26.0 68.360397 23.0 71.012398 254.0 72.015503 45.0 72.991798 46.0 75.007301 315.0 76.0103 28.0 81.332703 27.0 85.028 508.0 86.031403 65.0 87.007401 110.0 89.022903 37.0 89.407402 25.0 92.930298 22.0 95.012299 127.0 99.007401 100.0 103.002296 60.0 112.2845 25.0 113.023102 413.0 114.026398 63.0 115.002197 40.0 137.720795 29.0 175.023804 57.0 211.769302 32.0 270.422607 29.0 290.766907 29.0 333.206604 311.0 334.209991 999.0 334.240204 20.0 510.283203 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329378 PEPMASS=341.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 166.0158 Da; putative annotation: N/A; putative formula: C4H11N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329378 SCANS=7839 57.033199 183.0 59.012299 516.0 71.012199 345.0 75.007401 196.0 75.588501 140.0 85.028198 971.0 86.279297 135.0 95.012604 332.0 99.007698 258.0 107.022102 127.0 107.048798 999.0 113.023102 968.0 117.018097 196.0 165.054306 270.0 175.024002 222.0 283.082611 568.0 341.03949 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329379 PEPMASS=351.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 82.0055 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329379 SCANS=7840 55.017502 29.0 57.0331 74.0 59.012501 414.0 71.012398 345.0 72.991402 48.0 75.007202 125.0 75.6558 27.0 80.192398 26.0 83.012802 30.0 85.027901 401.0 87.007301 114.0 89.022903 101.0 95.012398 110.0 98.228302 32.0 99.007202 213.0 106.472198 30.0 111.130997 29.0 113.023003 248.0 117.017601 63.0 119.049103 61.0 129.018005 58.0 131.048996 51.0 147.0439 999.0 175.024399 75.0 175.038803 473.0 268.537292 29.0 351.072205 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329380 PEPMASS=657.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 330.0946 Da; putative annotation: N/A; putative formula: C9H23N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:9681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329380 SCANS=7841 53.3922 44.0 62.9771 39.0 71.581902 37.0 76.276001 40.0 80.522697 42.0 83.050003 355.0 86.8414 37.0 94.4263 40.0 101.647598 36.0 102.204201 38.0 105.101501 47.0 109.029404 54.0 112.647102 45.0 121.029602 408.0 133.303604 41.0 135.045197 70.0 137.903793 42.0 144.9189 42.0 147.045197 151.0 148.050003 42.0 148.056 46.0 148.372696 42.0 152.933197 43.0 157.049896 57.0 167.035095 79.0 169.014008 58.0 177.517197 45.0 178.124207 45.0 179.071701 119.0 205.086899 938.0 206.090103 119.0 209.045502 121.0 217.086594 54.0 242.265396 45.0 252.631805 48.0 269.066193 59.0 292.962891 44.0 300.023987 43.0 318.823608 46.0 324.03009 49.0 327.123688 999.0 328.127106 202.0 400.861298 51.0 537.585083 46.0 577.447021 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329381 PEPMASS=607.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 130.0418 Da; putative annotation: N/A; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:10952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329381 SCANS=7842 57.034 20.0 59.013302 31.0 71.013397 24.0 83.050003 397.0 84.053299 16.0 85.029297 16.0 89.0242 17.0 95.050201 17.0 101.024399 15.0 109.029602 103.0 113.024498 10.0 121.029602 407.0 122.033096 31.0 147.045197 227.0 148.048599 31.0 161.060898 78.0 162.064102 15.0 171.102493 22.0 179.071304 98.0 205.087006 999.0 206.090302 125.0 209.118301 38.0 217.087296 13.0 253.093094 65.0 325.201508 15.0 327.12381 932.0 327.217499 115.0 328.127106 205.0 329.129089 15.0 457.163788 22.0 459.165497 61.0 460.17041 14.0 607.218689 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329382 PEPMASS=659.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 510.2832 Da; putative annotation: N/A; putative formula: C22H39N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329382 SCANS=7843 53.005001 61.0 53.043301 53.0 53.4571 68.0 59.013199 371.0 69.560699 69.0 71.013397 278.0 75.775803 69.0 78.958801 74.0 80.305099 74.0 85.791603 76.0 89.024101 999.0 91.912102 156.0 91.914703 99.0 99.008598 77.0 100.433296 81.0 101.0243 392.0 105.443604 78.0 112.985901 160.0 113.024399 161.0 117.562599 71.0 119.035103 104.0 125.830704 70.0 131.035095 552.0 149.045807 291.0 161.166702 71.0 191.056396 451.0 192.882294 92.0 221.553604 72.0 376.91571 75.0 389.845795 84.0 562.680481 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329383 PEPMASS=385.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 206.0416 Da; putative annotation: N/A; putative formula: C11H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329383 SCANS=7844 59.012798 201.0 71.012703 237.0 72.992203 32.0 73.028397 23.0 75.007698 76.0 80.964302 23.0 85.028397 154.0 87.007599 64.0 89.0233 756.0 96.008003 31.0 99.925003 43.0 101.0233 362.0 112.9841 58.0 113.023499 171.0 113.034698 41.0 114.054901 110.0 119.033798 362.0 128.034103 65.0 129.017899 39.0 131.033997 49.0 131.045303 51.0 143.033798 82.0 145.061493 22.0 149.044907 49.0 161.044601 142.0 168.029297 108.0 170.056595 25.0 179.055206 999.0 180.060196 30.0 180.077393 47.0 191.018906 50.0 198.087799 96.0 209.029404 23.0 219.895096 21.0 225.051605 25.0 239.960403 42.0 253.046402 46.0 253.083099 24.0 282.066193 23.0 305.045807 30.0 308.994385 23.0 339.006805 29.0 339.092712 271.0 339.137695 22.0 350.136292 36.0 367.124207 42.0 367.167908 24.0 385.002014 44.0 385.08139 23.0 385.173309 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329384 PEPMASS=245.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 57.9684 Da; putative annotation: N/A; putative formula: CH-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085779:RT_Jake_PPL_Blank_1neg:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329384 SCANS=7845 81.069397 186.0 83.048897 20.0 87.007103 45.0 97.064499 14.0 99.080002 259.0 113.059402 11.0 115.074898 13.0 125.059402 16.0 127.038803 14.0 129.054306 37.0 143.070007 999.0 165.091003 11.0 183.0625 22.0 183.101593 21.0 185.080994 14.0 187.060394 560.0 201.029404 123.0 201.112701 17.0 209.042496 91.0 227.0923 22.0 245.021301 35.0 245.102997 92.0 245.139801 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329385 PEPMASS=389.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 53.9878 Da; putative annotation: N/A; putative formula: C6H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329385 SCANS=7846 109.066101 14.0 113.097397 27.0 137.097397 25.0 191.144501 46.0 209.118698 25.0 219.175797 32.0 221.118805 34.0 223.134399 33.0 235.134399 305.0 273.2229 203.0 317.212891 999.0 335.223602 184.0 353.234009 89.0 389.178101 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329386 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 330.1677 Da; putative annotation: N/A; putative formula: C16H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329386 SCANS=7847 52.7598 132.0 53.363499 115.0 53.508499 125.0 59.0131 437.0 59.153801 136.0 61.987701 289.0 62.261902 135.0 66.042397 129.0 67.015404 138.0 67.364799 129.0 69.389099 124.0 69.764702 133.0 71.013199 533.0 73.0289 158.0 74.196701 141.0 83.049896 173.0 83.4571 158.0 89.024002 591.0 89.816803 151.0 91.914299 290.0 96.969101 137.0 101.024101 646.0 101.889801 162.0 103.442703 148.0 112.985497 243.0 113.0243 284.0 121.029503 175.0 131.034897 999.0 148.831299 160.0 169.014099 246.0 177.055496 232.0 193.923904 169.0 195.429001 161.0 205.087097 278.0 265.447296 197.0 301.165985 759.0 306.574585 151.0 309.651306 166.0 327.123505 735.0 328.127808 184.0 360.726715 184.0 384.178314 167.0 398.936798 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329387 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 196.0578 Da; putative annotation: N/A; putative formula: C6H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329387 SCANS=7848 59.013302 85.0 71.013397 55.0 83.050003 391.0 84.053299 20.0 89.0242 127.0 93.034401 19.0 95.050102 10.0 131.035004 12.0 149.045502 17.0 189.091995 999.0 190.095306 142.0 295.133789 651.0 296.136993 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329388 PEPMASS=423.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 82.7211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329388 SCANS=7849 59.012402 544.0 60.0158 16.0 66.185097 13.0 66.186798 38.0 71.012398 72.0 78.957603 23.0 80.963898 18.0 82.959396 28.0 89.022903 184.0 101.023003 71.0 113.022697 64.0 116.970901 30.0 119.033501 99.0 131.0336 18.0 143.033997 60.0 145.104797 271.0 146.108002 16.0 152.9944 57.0 154.998993 26.0 161.044907 68.0 179.055695 332.0 180.058701 24.0 279.231995 57.0 283.265198 58.0 299.200897 15.0 341.108185 999.0 341.203888 13.0 341.221802 38.0 342.111389 175.0 363.091095 47.0 386.291504 34.0 387.293915 47.0 423.225586 18.0 423.242096 17.0 423.296204 34.0 423.3255 18.0 423.349487 19.0 423.386688 25.0 423.419403 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329389 PEPMASS=373.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 32.0775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24d:scan:6589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329389 SCANS=7850 57.032902 83.0 58.004398 74.0 59.012199 627.0 71.012199 548.0 72.991402 130.0 73.027802 33.0 83.012299 41.0 84.019897 49.0 85.027802 979.0 85.033096 29.0 86.031097 170.0 87.007103 106.0 87.0317 150.0 89.022697 594.0 96.958397 127.0 101.016403 41.0 101.022797 500.0 108.0438 40.0 113.022797 237.0 119.033302 281.0 122.0597 60.0 129.017807 67.0 131.022598 37.0 132.044098 237.0 133.013 50.0 135.043106 34.0 143.033295 33.0 143.069794 36.0 147.028793 38.0 152.070404 382.0 176.034393 55.0 191.018707 259.0 192.022293 150.0 193.022995 396.0 193.122299 114.0 208.061493 45.0 209.029297 570.0 210.032898 416.0 211.033997 999.0 245.422897 33.0 259.012512 43.0 269.130005 40.0 273.124603 39.0 291.126892 69.0 293.122894 111.0 297.124115 252.0 313.11969 28.0 341.113586 392.0 373.079987 76.0 373.184601 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329390 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 118.0625 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-3_IR002__174:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329390 SCANS=7851 58.004101 38.0 59.0121 999.0 71.012199 909.0 73.027702 65.0 83.0121 31.0 84.811096 31.0 85.027802 157.0 86.672897 36.0 89.022697 567.0 95.0121 59.0 100.651497 34.0 101.022697 619.0 113.022697 322.0 115.929001 44.0 119.0336 89.0 131.032806 42.0 135.064697 232.0 143.032593 63.0 153.655807 34.0 161.044205 62.0 179.054993 57.0 208.683197 40.0 256.634491 48.0 297.118011 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329391 PEPMASS=719.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,6aR,7S,12aS)-5,6,6a,7,8-Pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione (delta mass: 360.1059 Da; putative annotation: N/A; putative formula: C10H17N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G9_GG9_01_8345:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329391 SCANS=7852 104.224899 19.0 121.029602 14.0 131.0513 21.0 139.075897 36.0 161.021805 119.0 167.069595 116.0 173.023804 79.0 173.381393 16.0 174.573593 24.0 175.040207 555.0 187.044205 44.0 189.019699 555.0 190.026306 103.0 191.035995 15.0 202.033493 29.0 203.034195 32.0 215.034607 19.0 225.049393 15.0 237.0569 30.0 239.072006 12.0 252.030197 22.0 265.047089 17.0 266.068207 17.0 267.100006 18.0 277.086304 30.0 278.062012 26.0 279.062897 11.0 279.103607 25.0 280.730804 21.0 281.083405 457.0 282.087402 32.0 293.077698 72.0 305.022888 12.0 305.084015 467.0 310.083588 45.0 311.092712 212.0 313.110992 66.0 323.09491 303.0 341.102112 124.0 356.652405 17.0 359.11319 999.0 360.112701 21.0 360.15799 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329392 PEPMASS=192.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 30.0468 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329392 SCANS=7853 59.0144 159.0 134.063904 717.0 144.0495 198.0 146.025299 399.0 162.056793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329393 PEPMASS=118.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 29.9063 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329393 SCANS=7854 55.0186 24.0 58.005901 43.0 59.010601 18.0 59.013699 999.0 59.352501 20.0 71.013901 221.0 72.009102 66.0 72.2658 18.0 72.992996 65.0 73.012497 59.0 74.024498 85.0 75.027901 68.0 75.357201 20.0 87.499001 18.0 87.515999 18.0 89.024101 49.0 93.184998 18.0 101.924004 39.0 118.9263 141.0 118.934196 32.0 119.0541 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329394 PEPMASS=659.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 480.3095 Da; putative annotation: N/A; putative formula: C28H48O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:4364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329394 SCANS=7855 52.777 62.0 59.012798 788.0 71.012901 455.0 75.007004 66.0 85.028603 84.0 87.007599 149.0 87.938797 71.0 89.0233 999.0 101.023499 725.0 113.023499 362.0 119.034203 383.0 125.023598 85.0 131.033997 215.0 133.185501 66.0 135.152603 67.0 143.034393 153.0 161.0448 357.0 179.055603 915.0 192.229095 75.0 221.066299 329.0 221.500793 281.0 232.817703 69.0 252.957993 69.0 375.334015 70.0 613.360718 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329395 PEPMASS=443.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 233.0339 Da; putative annotation: N/A; putative formula: C12H3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329395 SCANS=7856 50.896198 29.0 86.299896 36.0 100.002403 38.0 102.955399 33.0 109.028198 125.0 165.042496 50.0 166.050201 867.0 172.310394 37.0 184.533203 37.0 210.040405 999.0 214.011795 47.0 219.492493 221.0 220.0215 55.0 232.022705 470.0 303.15741 35.0 371.137909 37.0 417.804901 37.0 432.760193 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329396 PEPMASS=659.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 208.059 Da; putative annotation: N/A; putative formula: C8H16O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329396 SCANS=7857 50.129002 49.0 59.014 189.0 71.014397 88.0 71.314697 29.0 89.024597 187.0 101.025002 67.0 113.025002 101.0 119.035301 45.0 151.040497 30.0 151.173004 22.0 161.045105 25.0 161.134598 74.0 179.056702 36.0 187.113205 134.0 193.614594 24.0 205.123703 174.0 223.135696 37.0 229.124405 40.0 243.102097 78.0 249.114395 195.0 253.084396 28.0 271.096313 470.0 287.127197 120.0 293.939209 27.0 339.361786 24.0 368.054688 25.0 407.169708 58.0 407.974487 24.0 411.166992 31.0 429.178406 92.0 451.160187 999.0 451.242401 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329397 PEPMASS=679.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 354.2117 Da; putative annotation: N/A; putative formula: C13H30N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092330:H3-1:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329397 SCANS=7858 52.289101 11.0 61.987 18.0 92.426003 16.0 92.431297 25.0 95.050697 12.0 142.398697 12.0 147.941101 12.0 163.111603 72.0 177.091202 64.0 183.011505 158.0 184.019501 98.0 197.028 17.0 216.009201 50.0 230.272293 14.0 289.875397 15.0 325.184204 999.0 326.1875 168.0 353.213287 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329398 PEPMASS=589.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 312.2274 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329398 SCANS=7859 61.987099 206.0 78.957802 62.0 83.048798 21.0 96.958801 22.0 97.064598 30.0 99.007401 20.0 99.0802 97.0 107.048897 62.0 111.0802 34.0 115.074997 26.0 121.028099 486.0 122.031502 19.0 125.095802 172.0 126.099297 20.0 127.075203 28.0 127.111397 392.0 129.090698 256.0 134.035904 783.0 135.039307 34.0 135.044296 24.0 139.111496 24.0 141.090698 21.0 147.007294 83.0 155.1064 23.0 165.017899 21.0 169.121704 20.0 171.1017 56.0 173.080505 28.0 181.122192 38.0 187.096298 55.0 199.132797 31.0 201.111893 21.0 205.158493 33.0 233.153702 102.0 255.232407 20.0 269.247101 25.0 277.143188 999.0 278.145905 88.0 293.178497 33.0 293.210785 89.0 311.221313 414.0 312.224915 54.0 315.252991 24.0 329.231812 231.0 330.233795 23.0 396.876587 20.0 415.247314 68.0 415.319885 21.0 474.85321 23.0 589.370972 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329399 PEPMASS=187.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 97.9975 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098406_n:scan:114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329399 SCANS=7860 58.0284 13.0 59.012402 75.0 68.996803 18.0 69.033096 19.0 71.012398 100.0 72.9916 35.0 75.007301 725.0 78.957603 17.0 81.033203 52.0 83.012497 54.0 85.008698 16.0 85.028 54.0 87.007202 22.0 88.039001 29.0 89.023003 999.0 90.026199 14.0 97.027802 27.0 99.007401 94.0 99.043701 48.0 101.023003 14.0 102.987297 20.0 113.023201 43.0 115.019501 250.0 115.038101 29.0 116.070198 16.0 118.940697 87.0 119.033699 146.0 125.023003 70.0 125.070503 26.0 125.0961 43.0 127.002403 191.0 127.018402 28.0 127.050003 20.0 128.033997 414.0 129.018097 36.0 129.037598 118.0 139.002701 32.0 143.033905 29.0 143.117798 39.0 145.060898 25.0 145.097107 70.0 157.013596 33.0 157.030304 60.0 158.933701 72.0 169.012802 14.0 186.928696 123.0 187.023407 189.0 187.040802 398.0 187.059097 25.0 187.109207 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329400 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 306.1833 Da; putative annotation: N/A; putative formula: C18H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C9:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329400 SCANS=7861 57.034199 105.0 59.013699 298.0 59.016499 29.0 62.400398 29.0 71.013802 327.0 71.292999 32.0 72.992798 35.0 75.008698 297.0 78.959 63.0 85.029503 540.0 87.008698 154.0 89.0243 108.0 95.013702 216.0 97.404602 26.0 99.008499 267.0 103.003403 41.0 112.985703 26.0 113.024399 999.0 114.523102 25.0 115.003403 45.0 117.019096 111.0 136.053101 603.0 149.060806 447.0 157.013504 28.0 175.024506 327.0 203.142899 29.0 218.0858 25.0 252.988602 30.0 261.184692 121.0 304.167114 121.0 305.175995 742.0 481.207214 868.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329401 PEPMASS=275.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:3715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329401 SCANS=7862 92.050598 521.0 100.041298 575.0 116.048103 722.0 142.058594 114.0 142.072098 342.0 144.873596 77.0 156.071503 80.0 156.086197 359.0 169.091797 166.0 169.102097 415.0 181.078705 258.0 183.092697 432.0 185.111496 999.0 229.095001 773.0 229.116302 290.0 275.143585 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329402 PEPMASS=328.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 107.9928 Da; putative annotation: N/A; putative formula: H4N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:6764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329402 SCANS=7863 65.9981 12.0 78.958801 23.0 93.0457 12.0 106.041 16.0 147.043793 106.0 148.051804 208.0 163.038498 14.0 165.054901 37.0 165.067001 12.0 191.033798 52.0 192.041702 43.0 193.061707 19.0 220.072906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329403 PEPMASS=502.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 327.0072 Da; putative annotation: N/A; putative formula: C14H9N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_86NEG:scan:4771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329403 SCANS=7864 68.821297 21.0 71.013901 37.0 72.993202 69.0 83.147697 18.0 85.0298 321.0 89.024696 23.0 92.514099 20.0 95.014297 151.0 97.362801 19.0 101.024696 26.0 103.004097 25.0 113.025002 999.0 119.079201 19.0 131.035507 43.0 135.558502 20.0 155.686005 19.0 155.852707 22.0 156.877502 19.0 171.640396 21.0 175.025696 361.0 193.036407 189.0 210.0569 30.0 246.033798 39.0 263.277191 19.0 268.983307 35.0 271.946808 21.0 282.011108 236.0 313.211914 22.0 326.000397 52.0 354.077515 19.0 422.026398 61.0 501.9841 37.0 502.036102 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329404 PEPMASS=516.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 341.1319 Da; putative annotation: N/A; putative formula: C25H15N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run126:scan:6081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329404 SCANS=7865 59.0131 25.0 71.009804 10.0 71.013397 126.0 72.992599 155.0 73.029099 76.0 83.013397 11.0 85.029198 125.0 95.013603 21.0 99.008698 39.0 101.024399 77.0 103.0401 21.0 113.024498 303.0 115.003403 13.0 129.019302 128.0 131.034897 221.0 157.014297 112.0 175.024704 613.0 179.056198 21.0 456.135193 11.0 516.156677 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329405 PEPMASS=499.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gemfibrozil (delta mass: 250.1567 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_507:scan:8544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329405 SCANS=7866 60.375999 47.0 66.579102 61.0 73.294296 52.0 83.524696 49.0 91.018799 68.0 91.908699 74.0 92.026604 81.0 93.0345 677.0 95.013802 628.0 108.021797 528.0 121.029602 87.0 127.113297 63.0 136.007401 35.0 136.016602 999.0 137.024704 312.0 144.223694 56.0 244.439301 61.0 249.149597 627.0 268.105499 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329406 PEPMASS=645.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU024253 5HPP-33|2-(2,6-Diisopropylphenyl)-5-hydroxyisoindoline-1,3-dione|2-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione (delta mass: 323.1541 Da; putative annotation: N/A; putative formula: C21H17N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:8193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329406 SCANS=7867 91.909401 12.0 161.0121 54.0 223.064301 10.0 235.100204 21.0 236.071899 16.0 239.095093 19.0 248.108505 86.0 251.095306 45.0 262.12381 79.0 263.131409 42.0 264.103912 14.0 267.09021 12.0 306.114014 903.0 307.121796 85.0 322.145294 999.0 339.111694 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329407 PEPMASS=460.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_76:scan:41417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329407 SCANS=7868 210.948303 449.0 217.032593 230.0 280.10791 144.0 326.004913 154.0 326.024994 215.0 326.116791 242.0 326.116791 557.0 342.105804 183.0 342.111694 340.0 342.264496 64.0 343.105713 107.0 343.723999 78.0 358.09549 469.0 358.101593 32.0 358.104614 354.0 358.104614 415.0 370.109711 361.0 370.109711 569.0 371.109802 442.0 386.024689 132.0 386.09021 293.0 386.105804 361.0 386.108887 315.0 386.130798 156.0 387.099213 291.0 387.108612 371.0 387.696503 159.0 414.090088 227.0 414.093414 325.0 414.096588 188.0 414.099792 117.0 414.099792 999.0 414.103088 281.0 414.62381 122.0 415.089691 166.0 415.099487 401.0 415.14151 49.0 416.8396 132.0 460.041199 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329408 PEPMASS=706.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 527.4553 Da; putative annotation: N/A; putative formula: C31H61NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329408 SCANS=7869 51.316101 107.0 54.130199 113.0 59.012402 999.0 60.9669 104.0 65.383301 135.0 71.012398 624.0 74.738602 106.0 82.539001 109.0 89.022903 987.0 97.532303 140.0 101.023003 856.0 112.077103 119.0 113.022903 407.0 119.033501 543.0 119.835403 119.0 124.378304 143.0 131.034302 139.0 179.055893 242.0 185.030304 128.0 252.556396 158.0 299.258606 238.0 337.348206 394.0 359.3349 138.0 367.247314 304.0 438.395813 738.0 448.526093 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329409 PEPMASS=405.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 211.9646 Da; putative annotation: N/A; putative formula: C6H4N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329409 SCANS=7870 58.0284 103.0 59.012501 984.0 61.987 951.0 71.012398 556.0 72.991699 563.0 73.028 243.0 74.005699 182.0 74.023201 110.0 75.007401 478.0 78.957603 275.0 83.012398 128.0 85.028 517.0 86.023201 280.0 87.007301 351.0 89.022903 857.0 95.012398 85.0 96.0075 98.0 96.958603 999.0 96.968102 916.0 99.007301 84.0 100.038902 108.0 101.022903 441.0 103.002296 258.0 110.071098 300.0 113.023003 879.0 113.034203 116.0 115.002098 97.0 115.086197 89.0 119.0336 215.0 120.010696 102.0 124.005997 429.0 124.989998 261.0 128.033707 169.0 129.018005 93.0 131.033905 269.0 133.013107 100.0 138.969193 93.0 143.045197 129.0 149.044296 151.0 153.029602 121.0 154.061005 376.0 155.044998 83.0 166.016602 146.0 179.057297 191.0 193.0345 592.0 199.036499 87.0 209.140305 207.0 253.130493 679.0 325.151306 406.0 396.114502 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329410 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 206.0579 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329410 SCANS=7871 55.226299 74.0 57.033199 145.0 59.012299 272.0 65.925003 76.0 71.012398 188.0 71.123497 82.0 72.991699 117.0 75.007401 104.0 75.427803 81.0 85.027901 588.0 87.007202 156.0 89.022903 184.0 95.012497 223.0 96.166496 90.0 99.007301 236.0 103.742897 99.0 113.023201 490.0 117.018097 153.0 118.313004 83.0 161.023193 999.0 175.348999 84.0 205.050201 392.0 300.8479 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329411 PEPMASS=419.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 240.0639 Da; putative annotation: N/A; putative formula: C12H16OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329411 SCANS=7872 59.0126 999.0 59.291901 71.0 68.996902 378.0 70.8694 162.0 71.012497 448.0 73.028 109.0 85.028099 200.0 89.023102 378.0 93.033401 123.0 95.048897 131.0 101.022903 271.0 105.663002 74.0 113.022697 197.0 117.973 83.0 119.033798 156.0 119.315498 82.0 133.675705 74.0 137.059601 499.0 153.054398 181.0 163.212799 97.0 181.049194 173.0 195.065094 525.0 239.055496 187.0 257.066498 371.0 387.200897 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329412 PEPMASS=249.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329412 SCANS=7873 73.550003 12.0 77.0382 86.0 79.017601 64.0 79.955902 31.0 81.033096 35.0 83.012299 37.0 93.033096 31.0 95.048798 39.0 96.958603 17.0 119.048698 45.0 121.027802 44.0 123.043404 12.0 159.043198 13.0 161.059097 52.0 162.030106 14.0 163.038696 62.0 190.025299 17.0 194.100098 14.0 205.049606 999.0 226.907196 14.0 249.0401 203.0 249.078796 52.0 249.112396 43.0 249.145706 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329413 PEPMASS=341.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0012 Da; putative annotation: N/A; putative formula: C4H7N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329413 SCANS=7874 59.018002 353.0 71.016899 387.0 73.032501 14.0 83.015701 15.0 85.0317 59.0 87.010902 24.0 89.026604 422.0 90.030602 40.0 95.015701 27.0 101.026199 363.0 102.029503 11.0 107.037003 24.0 113.025902 383.0 114.0289 19.0 119.036003 538.0 120.0392 29.0 125.0261 18.0 131.035904 128.0 143.036301 149.0 149.0466 139.0 161.046295 271.0 162.049896 15.0 179.056793 698.0 180.060501 44.0 341.110413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329414 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329414 SCANS=7875 87.007202 84.0 101.061501 68.0 116.055397 97.0 128.050507 63.0 131.034103 257.0 144.043503 229.0 144.054703 54.0 145.050293 135.0 146.0616 999.0 190.052505 463.0 273.183899 260.0 352.226196 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329415 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 180.0633 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329415 SCANS=7876 117.031403 13.0 119.0513 155.0 121.0299 17.0 122.893898 31.0 134.038605 62.0 135.045898 306.0 163.041 386.0 178.917099 26.0 179.038895 16.0 180.479004 16.0 181.051193 999.0 188.052002 16.0 197.057495 22.0 219.0802 38.0 227.073105 12.0 231.102005 12.0 235.077606 24.0 237.097794 37.0 253.0896 47.0 270.957397 13.0 271.073486 26.0 281.094788 60.0 293.065613 20.0 299.094086 58.0 343.086792 15.0 361.095703 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329416 PEPMASS=299.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 210.0888 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329416 SCANS=7877 58.004601 23.0 59.012501 544.0 71.012398 298.0 72.991699 37.0 73.027901 14.0 83.012199 19.0 85.028 61.0 87.0075 14.0 89.023003 438.0 93.033203 200.0 95.012497 23.0 101.023003 187.0 107.048698 15.0 108.019997 11.0 113.023003 142.0 119.033798 132.0 119.048798 143.0 121.028099 11.0 135.044006 24.0 136.015305 165.0 137.023102 999.0 137.059006 15.0 138.055099 49.0 149.023407 45.0 151.038803 69.0 179.017395 12.0 179.022202 11.0 179.033905 621.0 209.044907 45.0 239.055603 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329417 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 120.0212 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329417 SCANS=7878 65.003197 16.0 83.013802 136.0 95.013901 26.0 97.029503 12.0 109.029503 260.0 123.008698 18.0 124.016602 46.0 125.024399 67.0 126.027802 14.0 138.032303 188.0 139.0401 37.0 148.016693 10.0 150.032196 18.0 151.003693 31.0 165.019302 58.0 166.0271 684.0 177.019302 25.0 178.0271 15.0 181.050598 999.0 193.050598 111.0 202.078796 61.0 285.076904 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329418 PEPMASS=421.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 272.1644 Da; putative annotation: N/A; putative formula: C15H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329418 SCANS=7879 52.829399 54.0 59.014198 999.0 62.518101 61.0 64.617104 69.0 71.014099 839.0 73.029602 327.0 79.590698 65.0 83.014702 131.0 85.029503 319.0 89.024696 630.0 99.009499 88.0 101.024696 827.0 111.009399 70.0 113.0242 343.0 125.024498 67.0 131.036301 303.0 148.908295 67.0 149.045197 88.0 161.045807 330.0 184.320694 62.0 218.870895 124.0 233.066193 69.0 289.163208 302.0 421.067688 166.0 421.197113 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329419 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 298.157 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G2:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329419 SCANS=7880 50.9007 52.0 55.533298 54.0 56.504299 46.0 59.013199 999.0 63.728901 58.0 65.520897 57.0 71.013298 463.0 72.9925 66.0 85.028999 101.0 89.0242 382.0 95.013496 72.0 99.009003 75.0 101.024498 360.0 101.894897 64.0 113.024597 230.0 144.431503 60.0 149.061295 233.0 163.429901 59.0 242.279907 69.0 290.5242 69.0 297.15329 97.0 315.159485 836.0 315.1922 78.0 455.157806 71.0 477.213013 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329420 PEPMASS=635.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 294.1071 Da; putative annotation: N/A; putative formula: C11H22N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329420 SCANS=7881 53.219898 10.0 59.012402 49.0 71.012398 176.0 85.028 54.0 89.022903 216.0 95.012497 45.0 101.023201 24.0 113.023102 999.0 113.034599 29.0 119.033699 28.0 131.035095 20.0 131.044998 143.0 143.033798 77.0 149.044998 15.0 161.044495 885.0 162.047897 26.0 179.055206 286.0 216.126694 12.0 341.108795 299.0 369.627991 13.0 372.007996 13.0 395.507111 16.0 421.037689 11.0 503.163208 245.0 504.160889 23.0 635.218506 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329421 PEPMASS=786.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 697.5496 Da; putative annotation: N/A; putative formula: C40H75NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:4194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329421 SCANS=7882 55.017899 13.0 58.005001 23.0 59.013199 999.0 59.015701 19.0 61.987499 52.0 71.013 592.0 72.992401 42.0 73.028503 10.0 83.013496 29.0 85.028801 94.0 87.008301 24.0 88.039703 12.0 89.024101 769.0 95.013397 43.0 100.960503 58.0 101.0242 547.0 113.024498 299.0 119.034698 321.0 125.097198 12.0 131.035095 30.0 143.034698 61.0 149.0466 30.0 161.024902 44.0 161.045807 46.0 179.054993 110.0 219.029602 11.0 235.207504 13.0 237.225494 24.0 253.253296 215.0 278.248688 92.0 281.249786 50.0 298.274506 13.0 299.258789 83.0 306.243896 11.0 324.291809 86.0 531.381775 11.0 532.370728 11.0 560.503479 275.0 578.511719 105.0 740.567871 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329422 PEPMASS=337.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0367 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329422 SCANS=7883 50.056999 13.0 51.744301 11.0 55.0182 19.0 57.034 140.0 59.0131 67.0 61.133202 15.0 63.033199 15.0 65.283699 14.0 67.018303 63.0 70.962502 12.0 71.013298 91.0 72.992699 33.0 74.167801 14.0 81.033997 18.0 83.013199 17.0 84.021301 49.0 85.029198 999.0 87.008499 47.0 93.034401 373.0 96.960403 16.0 103.004204 15.0 109.029297 26.0 111.045097 68.0 117.0345 110.0 119.050201 278.0 127.040398 30.0 129.019394 25.0 137.0242 46.0 139.039001 19.0 145.029495 379.0 147.029999 213.0 149.060898 18.0 155.035095 56.0 161.023895 16.0 163.040298 202.0 168.173904 15.0 173.045502 707.0 187.815399 14.0 191.019806 696.0 191.056 634.0 205.050797 19.0 211.038193 15.0 293.066589 26.0 300.028412 14.0 337.058502 18.0 337.095093 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329423 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 386.1211 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329423 SCANS=7884 51.4883 194.0 53.316799 214.0 57.3932 178.0 59.0126 999.0 68.996803 267.0 69.033203 230.0 69.930496 889.0 71.012398 882.0 77.348602 185.0 89.023102 565.0 95.049004 361.0 96.7808 366.0 101.023201 625.0 113.022903 439.0 118.149002 271.0 121.028198 287.0 126.494499 212.0 127.038597 274.0 139.002197 273.0 139.998505 215.0 149.717499 171.0 179.054993 508.0 241.070099 379.0 273.298798 208.0 280.823608 199.0 385.109009 237.0 394.895294 220.0 403.125305 856.0 501.520691 250.0 565.170715 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329424 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.1583 Da; putative annotation: Propofol .beta.-D-glucuronide; putative formula: C18H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:5338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329424 SCANS=7885 52.5508 24.0 60.4189 21.0 69.448402 30.0 71.013496 66.0 72.035202 20.0 72.992699 28.0 75.0084 91.0 75.432503 21.0 82.050301 24.0 85.029503 495.0 87.008598 53.0 92.565399 21.0 95.013901 163.0 96.959801 100.0 99.008698 124.0 103.003502 60.0 113.024498 999.0 115.003502 40.0 117.019302 43.0 121.502296 21.0 129.019394 48.0 133.014297 25.0 134.037399 291.0 135.649902 23.0 135.731293 23.0 149.060303 29.0 151.991302 23.0 175.025101 307.0 193.035904 33.0 193.050903 428.0 271.572906 21.0 276.201385 26.0 315.254486 34.0 331.706207 25.0 335.150696 440.0 335.186005 52.0 335.223511 289.0 398.434204 23.0 435.792999 23.0 443.211609 314.0 511.184204 531.0 511.255402 949.0 511.401703 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329425 PEPMASS=297.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 148.0721 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329425 SCANS=7886 59.014198 999.0 61.988602 103.0 71.014297 282.0 71.054398 147.0 73.029503 50.0 85.028397 214.0 89.0252 589.0 117.054901 582.0 127.037804 98.0 147.065201 441.0 149.070206 71.0 163.060593 167.0 253.159103 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329426 PEPMASS=533.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 354.0951 Da; putative annotation: 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid; putative formula: C16H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329426 SCANS=7887 52.510799 90.0 59.012501 999.0 61.915199 107.0 68.996902 135.0 71.012398 486.0 85.027702 134.0 87.007401 208.0 89.023003 405.0 101.023201 387.0 102.472198 93.0 104.701599 87.0 113.023201 127.0 119.033096 136.0 121.028 139.0 129.018097 164.0 158.830002 117.0 179.054993 286.0 181.878799 89.0 223.060501 238.0 238.233093 105.0 403.122009 194.0 476.234497 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329427 PEPMASS=379.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_76_Top10_posneg:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329427 SCANS=7888 71.013 14.0 71.013298 25.0 71.013603 33.0 71.013802 27.0 71.014099 15.0 72.992104 23.0 72.992401 51.0 72.992699 81.0 72.992996 87.0 72.993301 58.0 72.993599 28.0 75.007004 13.0 75.007301 28.0 75.007698 79.0 75.008003 202.0 75.008301 336.0 75.008598 416.0 75.008904 310.0 75.009201 174.0 75.009499 49.0 89.024002 15.0 89.024399 20.0 89.024803 16.0 117.0186 21.0 117.019203 30.0 117.019798 25.0 117.020401 15.0 135.026199 16.0 135.026993 45.0 135.027695 162.0 135.028503 465.0 135.029205 789.0 135.029999 999.0 135.030701 760.0 135.031494 439.0 135.032196 143.0 135.032898 38.0 153.029007 31.0 153.029907 51.0 153.030807 60.0 153.031693 43.0 153.032593 23.0 193.033295 16.0 193.034607 25.0 193.035797 26.0 193.037094 17.0 243.059998 21.0 243.061798 35.0 243.063599 36.0 243.065399 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329428 PEPMASS=448.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.137 Da; putative annotation: N/A; putative formula: C9H19N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329428 SCANS=7889 59.013599 64.0 71.013603 38.0 72.992798 16.0 75.008598 51.0 85.024902 10.0 85.029404 128.0 87.008499 19.0 89.0243 14.0 95.013802 51.0 97.029297 29.0 99.008797 53.0 103.003601 54.0 113.024399 520.0 113.032501 17.0 114.027298 10.0 115.003304 21.0 117.019302 34.0 129.018906 25.0 157.013397 15.0 175.024704 137.0 272.129303 999.0 272.191986 14.0 448.160889 228.0 448.218292 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329429 PEPMASS=426.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 251.1523 Da; putative annotation: N/A; putative formula: C14H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329429 SCANS=7890 57.034199 18.0 59.013599 135.0 71.013702 87.0 72.992897 20.0 73.029404 14.0 75.008598 62.0 85.0242 15.0 85.029404 299.0 87.008797 51.0 89.0242 25.0 95.013802 106.0 97.029404 10.0 99.008698 120.0 100.003998 820.0 103.003601 87.0 111.008598 11.0 113.024399 999.0 115.003502 39.0 117.019203 88.0 129.019302 46.0 134.037003 37.0 149.060699 373.0 157.014404 23.0 175.024994 257.0 175.039993 42.0 189.0923 16.0 206.082397 19.0 232.134995 22.0 242.012894 22.0 250.045105 11.0 250.072098 324.0 250.144394 166.0 426.10611 26.0 426.178802 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329430 PEPMASS=1457.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180639-02!2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 729.223 Da; putative annotation: N/A; putative formula: C30H39N3O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3193:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329430 SCANS=7891 88.040199 28.0 114.019798 633.0 123.044601 460.0 132.044205 11.0 135.0466 10.0 148.041199 14.0 149.023605 100.0 166.0495 25.0 167.0345 30.0 176.071701 123.0 177.076599 13.0 194.080795 70.0 220.060699 157.0 238.071503 623.0 239.072495 52.0 280.079803 16.0 311.076599 24.0 344.091492 10.0 345.095215 22.0 346.096893 12.0 566.168213 213.0 567.174194 56.0 728.219788 999.0 729.223389 271.0 730.224121 33.0 731.236572 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329431 PEPMASS=1263.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 632.0879 Da; putative annotation: N/A; putative formula: C36H25O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_BG9_01_3287:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329431 SCANS=7892 141.017105 14.0 163.001404 19.0 164.0103 13.0 165.004303 10.0 169.012207 29.0 178.999496 32.0 244.026596 13.0 259.018585 23.0 270.011414 22.0 271.028412 57.0 287.022003 23.0 299.008209 36.0 299.851196 16.0 315.437897 10.0 316.021301 977.0 317.027588 215.0 318.02771 20.0 353.028015 11.0 479.082794 341.0 479.19339 13.0 480.093597 53.0 631.089722 999.0 631.570801 14.0 632.09491 258.0 632.254089 13.0 633.099915 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329432 PEPMASS=414.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 235.0971 Da; putative annotation: N/A; putative formula: C12H9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:13363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329432 SCANS=7893 44.998402 31.0 46.128399 38.0 59.014 999.0 59.019001 45.0 69.035202 26.0 71.014 353.0 73.0298 52.0 79.718697 18.0 80.903999 19.0 83.014099 46.0 85.0298 84.0 87.009399 70.0 89.024498 574.0 97.030098 58.0 101.024399 375.0 113.024696 174.0 115.753098 19.0 118.041496 44.0 119.035301 184.0 125.025299 88.0 131.0354 21.0 143.035095 62.0 146.444595 20.0 161.046204 77.0 179.056107 222.0 179.751007 21.0 185.047806 24.0 186.066498 31.0 221.067795 70.0 233.440002 22.0 235.080307 102.0 253.093201 80.0 263.078186 42.0 305.087311 25.0 414.151611 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329433 PEPMASS=561.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 234.1105 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:10615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329433 SCANS=7894 57.033901 22.0 59.013302 65.0 71.013397 39.0 83.050003 481.0 84.0532 27.0 85.029198 24.0 89.0243 33.0 95.050003 27.0 101.060799 109.0 109.029602 160.0 112.985603 27.0 113.024498 11.0 115.076599 56.0 121.029602 514.0 122.032898 40.0 125.024399 34.0 143.071198 19.0 147.045197 117.0 169.014206 70.0 179.071503 82.0 180.0746 12.0 205.087006 999.0 206.090302 146.0 217.087006 22.0 300.998505 11.0 327.123688 807.0 328.127197 177.0 329.130798 12.0 459.165588 41.0 561.23291 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329434 PEPMASS=237.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329434 SCANS=7895 59.012798 999.0 71.012802 413.0 74.024101 120.0 75.007896 232.0 79.096397 129.0 83.069603 120.0 83.076302 124.0 85.028397 199.0 89.0233 423.0 90.7285 144.0 99.007698 159.0 101.023598 374.0 113.023201 211.0 129.018097 253.0 131.034103 229.0 132.286499 119.0 146.958603 222.0 147.956604 366.0 163.037994 128.0 177.039398 280.0 187.535095 133.0 193.098602 187.0 237.0616 566.0 237.092606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329435 PEPMASS=755.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 252.086 Da; putative annotation: N/A; putative formula: C10H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329435 SCANS=7896 55.038799 37.0 59.012798 216.0 60.598598 37.0 67.180603 34.0 71.012802 233.0 73.028397 335.0 83.012901 103.0 85.028297 43.0 87.007401 47.0 87.540001 40.0 88.987099 38.0 89.0233 420.0 97.028603 193.0 101.023399 743.0 101.714798 38.0 113.0233 204.0 115.038803 62.0 119.033897 158.0 128.033905 52.0 130.645996 40.0 131.033798 85.0 143.033905 161.0 148.987595 41.0 149.044998 67.0 161.0448 999.0 179.055496 775.0 194.766602 39.0 201.968094 35.0 221.066498 464.0 222.896194 39.0 251.077301 265.0 251.111496 57.0 263.078796 84.0 281.087189 80.0 306.204193 58.0 341.108398 91.0 383.120087 476.0 545.168884 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329436 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 259.0696 Da; putative annotation: N/A; putative formula: C10H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329436 SCANS=7897 50.001701 132.0 59.0126 999.0 65.475403 121.0 69.033501 141.0 70.2407 419.0 71.012604 562.0 78.957497 158.0 85.028297 249.0 86.155502 131.0 87.043701 223.0 89.0233 217.0 96.780403 205.0 98.023903 193.0 101.023399 123.0 113.0233 170.0 113.965401 125.0 114.018204 200.0 115.038597 345.0 127.002296 169.0 140.034302 246.0 179.054703 297.0 180.066803 193.0 181.069504 231.0 186.076096 646.0 192.221497 143.0 196.060806 171.0 214.072601 185.0 240.733307 125.0 251.076401 136.0 268.403412 122.0 343.838196 111.0 382.56839 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329437 PEPMASS=1338.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 1000.9607 Da; putative annotation: N/A; putative formula: C66H128O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8258:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329437 SCANS=7898 209.206604 14.0 251.073502 15.0 279.063507 52.0 289.047211 10.0 290.055511 14.0 290.987915 12.0 307.06131 399.0 308.062714 12.0 322.083405 155.0 323.084198 40.0 335.083588 15.0 337.109009 999.0 338.110992 102.0 417.064911 907.0 418.074493 149.0 419.071991 44.0 420.071991 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329438 PEPMASS=383.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 294.0423 Da; putative annotation: N/A; putative formula: C11H10N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329438 SCANS=7899 58.006001 24.0 59.010399 17.0 59.013901 507.0 71.014 313.0 72.0093 62.0 72.993202 31.0 74.025002 120.0 85.029701 44.0 87.009003 14.0 89.024597 405.0 89.030899 21.0 95.013901 13.0 101.024597 155.0 113.024399 123.0 116.0411 15.0 116.050697 531.0 119.035103 146.0 119.044403 12.0 130.066498 20.0 131.035202 22.0 142.066406 134.0 143.035294 36.0 159.092697 35.0 161.045593 37.0 179.050507 39.0 192.914398 11.0 203.046997 19.0 203.070007 999.0 323.053711 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329439 PEPMASS=1199.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 600.3289 Da; putative annotation: N/A; putative formula: C28H49N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S04:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329439 SCANS=7900 97.032997 12.0 129.740601 12.0 136.345703 13.0 152.995895 192.0 241.012497 166.0 283.264709 339.0 284.268005 15.0 300.962189 49.0 315.049194 96.0 386.479401 12.0 419.256714 22.0 599.206726 23.0 599.320374 999.0 599.432129 24.0 600.32312 98.0 673.272522 16.0 801.397522 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329440 PEPMASS=513.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 38.0317 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:BP_906_NEG:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329440 SCANS=7901 137.101898 11.0 189.096497 19.0 194.546997 11.0 206.268204 16.0 216.597305 10.0 219.325806 11.0 222.315994 10.0 223.634995 10.0 230.805206 11.0 231.496902 10.0 232.625107 12.0 290.670013 11.0 295.07431 28.0 295.104614 59.0 295.134491 999.0 296.13501 53.0 297.14151 92.0 323.098511 15.0 345.273193 11.0 362.480286 11.0 411.205505 16.0 469.247314 37.0 471.000488 11.0 475.195496 275.0 477.213409 482.0 491.500488 11.0 513.313904 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329441 PEPMASS=291.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 129.1454 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329441 SCANS=7902 79.954498 209.0 80.962997 18.0 119.048599 14.0 134.059799 21.0 147.030304 89.0 160.037201 32.0 162.054306 999.0 211.098099 20.0 242.012695 19.0 291.197601 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329442 PEPMASS=165.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 27.9971 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329442 SCANS=7903 67.0177 202.0 75.027397 163.0 91.018997 238.0 93.032799 194.0 109.025299 186.0 134.191605 210.0 135.012207 416.0 137.025101 999.0 137.099197 242.0 138.049698 135.0 152.016403 135.0 165.014801 194.0 165.031799 198.0 165.052704 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329443 PEPMASS=617.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 442.16 Da; putative annotation: N/A; putative formula: C20H22N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_T:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329443 SCANS=7904 50.463402 12.0 53.985199 12.0 57.0336 21.0 59.013 157.0 63.6408 11.0 64.783401 11.0 64.908401 12.0 68.3936 14.0 71.013298 35.0 75.008102 119.0 85.028999 424.0 87.0084 55.0 95.013702 155.0 99.008499 162.0 103.003502 68.0 113.024399 999.0 114.027702 23.0 117.019501 79.0 118.966599 25.0 121.065804 281.0 123.251701 12.0 129.019501 63.0 175.024994 240.0 196.977295 76.0 201.023407 96.0 297.097687 659.0 298.101501 27.0 401.127014 17.0 415.273102 15.0 423.534088 14.0 617.182312 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329444 PEPMASS=364.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-O-Methylguanosine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329444 SCANS=7905 54.501499 18.0 104.379601 19.0 108.019203 24.0 133.014999 65.0 145.096603 21.0 149.0345 19.0 150.041397 609.0 191.044006 18.0 206.068207 45.0 219.590195 18.0 236.575104 18.0 244.047806 50.0 247.563004 19.0 274.779114 19.0 296.100189 999.0 342.173615 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329445 PEPMASS=281.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 82.1987 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project10_P1_A_Blank05_Neg_24May18_Lola-WCSH7804:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329445 SCANS=7906 141.063599 164.0 199.054703 999.0 237.268799 496.0 251.130707 146.0 263.395386 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329446 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 372.1576 Da; putative annotation: N/A; putative formula: C21H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097141_n:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329446 SCANS=7907 59.009499 39.0 59.012402 762.0 61.441399 25.0 71.012398 573.0 73.028 67.0 75.007599 22.0 78.957497 23.0 83.012398 81.0 85.028297 113.0 87.007301 37.0 89.023003 787.0 95.012199 33.0 101.023102 354.0 101.059601 73.0 107.363197 23.0 112.9842 28.0 113.0233 214.0 119.0336 174.0 125.024002 26.0 125.096298 34.0 131.033997 72.0 143.106995 40.0 149.044495 43.0 154.939499 22.0 173.060303 23.0 174.955002 27.0 175.039703 39.0 179.071198 38.0 187.096603 27.0 189.139008 22.0 190.062698 22.0 202.0625 32.0 207.066193 29.0 209.096405 29.0 220.074203 67.0 234.586197 22.0 235.097595 101.0 243.123703 33.0 295.133698 261.0 311.094086 34.0 313.145111 749.0 326.116394 45.0 341.140686 68.0 356.126709 40.0 358.138214 52.0 359.14389 71.0 371.150085 305.0 439.391907 28.0 471.926514 24.0 475.197906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329447 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329447 SCANS=7908 80.963699 21.0 99.0438 22.0 107.048798 30.0 119.048897 49.0 121.028198 40.0 122.036003 111.0 123.0438 34.0 124.015602 14.0 125.023003 16.0 133.028198 30.0 135.0439 161.0 136.015396 43.0 137.059494 999.0 137.094498 17.0 145.028198 49.0 149.023407 28.0 151.038803 15.0 161.0233 199.0 163.038895 474.0 163.074799 13.0 178.026093 25.0 181.049606 164.0 207.029099 75.0 225.007294 21.0 225.040207 65.0 225.074203 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329448 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 18.0933 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_1-neg:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329448 SCANS=7909 125.019402 16.0 138.990707 12.0 152.046906 33.0 153.004105 15.0 162.047104 13.0 162.952896 17.0 167.0681 13.0 171.105194 24.0 183.101807 12.0 185.076706 12.0 193.064499 17.0 194.840897 12.0 197.054703 28.0 198.951904 32.0 206.150497 13.0 207.160599 15.0 209.152298 17.0 211.066193 32.0 213.058701 20.0 219.109497 19.0 221.092194 28.0 225.060898 35.0 237.116501 27.0 239.0849 31.0 247.198502 13.0 250.223206 12.0 251.115295 19.0 253.007797 18.0 255.142899 33.0 265.159485 271.0 267.201508 74.0 269.101196 32.0 281.176086 21.0 282.231598 21.0 283.163513 273.0 284.157593 23.0 285.154388 20.0 291.13559 60.0 294.764587 12.0 299.234406 22.0 304.681305 37.0 307.047211 14.0 308.155609 45.0 309.120789 999.0 309.984711 71.0 311.075287 12.0 311.902313 17.0 318.200409 29.0 326.465088 32.0 327.148407 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329449 PEPMASS=787.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 446.1598 Da; putative annotation: N/A; putative formula: C17H22N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:11098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329449 SCANS=7910 60.442402 28.0 60.503502 31.0 71.012901 54.0 71.075996 35.0 80.525002 38.0 84.508499 37.0 85.0028 37.0 89.023499 131.0 89.261803 33.0 89.444298 33.0 90.134399 37.0 92.2173 72.0 92.222298 64.0 95.323898 32.0 101.023003 64.0 114.7061 40.0 119.033997 85.0 161.044006 47.0 179.054504 221.0 341.105988 999.0 358.19751 41.0 408.377411 43.0 534.009827 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329450 PEPMASS=271.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 42.0471 Da; putative annotation: N/A; putative formula: C3H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3A_neg:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329450 SCANS=7911 57.033501 24.0 59.012798 86.0 71.013 30.0 71.0495 24.0 72.992104 28.0 73.028297 30.0 78.958 257.0 83.049004 23.0 85.028603 35.0 87.007797 21.0 87.044296 25.0 95.049202 36.0 96.968498 949.0 97.064796 24.0 99.044502 32.0 115.038803 30.0 125.060097 23.0 127.075699 25.0 139.112 24.0 160.912201 26.0 165.127899 47.0 175.095901 30.0 176.906906 42.0 180.994995 56.0 183.011703 92.0 183.138504 43.0 185.025803 34.0 185.060806 42.0 204.9021 59.0 209.117798 92.0 216.927399 97.0 219.271103 64.0 224.985107 23.0 227.000504 156.0 227.020996 31.0 227.128006 90.0 228.928497 159.0 229.016495 999.0 229.047501 26.0 229.873703 83.0 230.019699 103.0 243.8535 58.0 244.923203 214.0 247.885696 25.0 253.108597 70.0 262.932587 24.0 270.926697 23.0 270.984497 67.0 271.118408 235.0 271.1521 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329451 PEPMASS=541.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.9721 Da; putative annotation: N/A; putative formula: C17H9N3O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329451 SCANS=7912 57.0331 22.0 59.012299 132.0 71.012199 31.0 74.023201 119.0 75.007202 71.0 78.957497 20.0 85.027901 278.0 86.031197 11.0 87.007103 22.0 89.022697 20.0 95.0121 118.0 99.007004 107.0 103.002098 72.0 112.936302 177.0 113.022697 999.0 113.912003 11.0 114.026001 30.0 114.933403 67.0 115.0019 26.0 115.026901 17.0 117.017303 41.0 129.017593 33.0 157.012207 19.0 171.425903 11.0 175.022995 349.0 176.026993 14.0 192.064499 78.0 222.217804 10.0 222.238403 16.0 288.968414 306.0 290.965393 167.0 296.048401 11.0 324.944489 28.0 326.9422 629.0 327.943512 10.0 357.31311 10.0 541.997925 132.0 542.27002 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329452 PEPMASS=410.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 235.9164 Da; putative annotation: N/A; putative formula: C8N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329452 SCANS=7913 59.012299 162.0 60.820999 21.0 61.986698 52.0 64.950897 48.0 70.664902 23.0 70.935501 21.0 71.012299 48.0 74.023102 36.0 75.007004 77.0 78.957603 23.0 85.028 243.0 86.030899 27.0 87.007202 30.0 89.022499 40.0 95.0121 108.0 99.007004 98.0 100.905602 31.0 103.002296 51.0 103.991302 22.0 112.936203 56.0 113.022697 999.0 113.046402 33.0 114.025902 90.0 114.933296 228.0 115.027 68.0 116.085999 24.0 117.017601 35.0 117.807899 24.0 121.706596 22.0 139.354996 28.0 172.022598 70.0 175.022903 358.0 176.026093 36.0 186.988693 27.0 243.465195 32.0 247.012894 59.0 288.966187 23.0 289.970886 44.0 290.965607 369.0 325.948212 46.0 326.942993 55.0 328.939514 724.0 408.4711 24.0 410.141815 35.0 410.85321 22.0 410.92981 65.0 411.140289 31.0 411.200592 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329453 PEPMASS=462.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.9524 Da; putative annotation: N/A; putative formula: C6H9O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:5676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329453 SCANS=7914 71.014099 79.0 75.009003 58.0 83.014099 11.0 85.0298 512.0 87.009201 39.0 89.024597 23.0 95.014297 253.0 99.009201 166.0 100.934097 11.0 103.004204 59.0 111.009003 12.0 113.024902 999.0 115.004204 41.0 117.019897 55.0 129.019806 47.0 157.014801 14.0 175.025803 203.0 215.166199 10.0 241.182602 49.0 242.185593 11.0 277.218689 10.0 286.945587 195.0 287.224915 88.0 419.355804 44.0 462.289612 98.0 462.333496 39.0 462.368988 20.0 462.978912 178.0 463.258911 131.0 463.292511 19.0 463.345398 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329454 PEPMASS=671.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (delta mass: 336.0816 Da; putative annotation: N/A; putative formula: C22H13N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_RA4_01_2966:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329454 SCANS=7915 116.456902 18.0 128.621399 15.0 143.047302 13.0 145.061005 17.0 160.012894 14.0 160.882507 21.0 161.0242 62.0 161.051804 13.0 162.962204 11.0 173.022903 26.0 176.012405 24.0 186.036102 12.0 187.036301 38.0 188.009293 79.0 189.018799 15.0 190.024704 12.0 191.038498 16.0 191.071899 18.0 199.042801 14.0 201.053101 39.0 204.041 54.0 205.014496 65.0 205.046799 107.0 206.022095 929.0 207.017502 13.0 208.634598 10.0 211.037292 44.0 211.076096 10.0 216.043198 100.0 217.051102 127.0 219.066605 341.0 227.075699 12.0 229.0504 999.0 247.061798 452.0 248.0728 14.0 255.071899 19.0 273.07309 75.0 278.046204 50.0 291.087402 69.0 335.07959 212.0 336.081696 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329455 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E1:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329455 SCANS=7916 51.212002 95.0 55.040199 105.0 55.641701 101.0 57.033901 236.0 57.208401 102.0 59.013302 999.0 65.911201 123.0 66.597603 111.0 73.0289 153.0 84.2117 112.0 85.029099 214.0 87.044998 190.0 99.045197 270.0 112.8769 146.0 113.061096 140.0 125.060997 286.0 137.161301 129.0 153.091904 129.0 189.1138 171.0 241.143799 218.0 259.154907 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329456 PEPMASS=706.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 513.1666 Da; putative annotation: N/A; putative formula: C25H28N3O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329456 SCANS=7917 59.013599 19.0 71.013702 15.0 72.993103 38.0 89.024399 30.0 101.024002 16.0 103.0037 33.0 111.249001 10.0 113.024498 36.0 114.786301 12.0 131.035004 45.0 153.017807 19.0 175.024704 25.0 185.097 13.0 193.017105 26.0 193.035294 852.0 215.017899 69.0 270.425903 11.0 289.008209 23.0 349.038086 34.0 391.050293 19.0 409.002686 18.0 409.013489 14.0 409.059814 999.0 569.835388 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329457 PEPMASS=613.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 370.1106 Da; putative annotation: N/A; putative formula: C11H18N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329457 SCANS=7918 92.0616 11.0 96.969299 15.0 140.035095 20.0 153.030502 610.0 183.040894 84.0 242.114395 28.0 243.062103 999.0 243.114197 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329458 PEPMASS=466.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.1833 Da; putative annotation: N/A; putative formula: C17H25NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329458 SCANS=7919 51.802898 13.0 57.034302 16.0 59.013599 136.0 71.013802 61.0 72.992996 16.0 75.008598 129.0 85.024101 13.0 85.029404 312.0 87.008698 54.0 89.024399 36.0 92.062698 13.0 95.013702 88.0 99.008698 147.0 103.003799 81.0 111.008904 17.0 113.024399 999.0 115.0037 42.0 117.019203 109.0 129.019302 73.0 157.013901 31.0 175.024796 198.0 175.039993 11.0 275.152405 78.0 290.176514 334.0 466.208588 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329459 PEPMASS=595.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 303.1793 Da; putative annotation: N/A; putative formula: C13H25N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329459 SCANS=7920 61.737499 15.0 63.833199 15.0 68.868103 14.0 71.400703 15.0 74.024597 28.0 83.013702 46.0 83.443199 15.0 89.0187 37.0 89.024399 999.0 89.028801 17.0 104.035202 43.0 140.035294 65.0 142.050995 272.0 164.575302 16.0 202.071701 82.0 215.140198 24.0 219.008499 22.0 228.174698 21.0 240.171906 38.0 272.161102 182.0 292.103088 74.0 302.172302 752.0 339.467407 19.0 343.199402 24.0 366.237091 15.0 523.804626 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329460 PEPMASS=441.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 248.0907 Da; putative annotation: N/A; putative formula: C11H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329460 SCANS=7921 50.606701 11.0 55.049 11.0 77.914001 10.0 79.032501 11.0 84.431503 11.0 84.5224 13.0 94.165398 13.0 99.014198 12.0 103.038902 14.0 106.910202 16.0 107.393402 11.0 114.792603 13.0 118.965599 18.0 122.502899 14.0 125.053902 12.0 127.035599 15.0 128.479095 12.0 132.020996 16.0 133.0289 26.0 134.036407 609.0 137.023895 46.0 144.443405 12.0 146.960495 39.0 149.060196 150.0 156.054794 13.0 160.015701 18.0 161.079407 13.0 174.955597 41.0 175.039307 40.0 178.026993 260.0 180.474792 13.0 193.050293 999.0 196.798996 12.0 254.707504 13.0 309.903595 12.0 397.395813 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329461 PEPMASS=761.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 582.341 Da; putative annotation: N/A; putative formula: C31H50O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329461 SCANS=7922 59.012901 999.0 71.012901 992.0 73.028603 235.0 73.122597 173.0 85.028503 387.0 89.023399 818.0 101.023499 685.0 109.563202 213.0 113.023399 582.0 117.318802 178.0 118.872902 188.0 119.033897 280.0 121.013802 177.0 135.541702 201.0 156.240494 179.0 158.829193 158.0 161.0448 361.0 184.575897 178.0 230.8452 174.0 285.603394 187.0 303.501099 617.0 303.521606 193.0 343.215088 189.0 451.350586 221.0 629.354187 334.0 761.395325 835.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329462 PEPMASS=627.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 286.2313 Da; putative annotation: N/A; putative formula: C20H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329462 SCANS=7923 55.017899 13.0 57.0336 12.0 59.012901 244.0 71.012901 164.0 73.028603 91.0 75.007797 21.0 83.013 44.0 85.028603 99.0 89.023598 79.0 95.013 16.0 99.008003 26.0 101.023598 223.0 103.0392 31.0 111.008003 76.0 113.023697 109.0 115.0392 12.0 119.034203 26.0 129.0186 18.0 131.034302 15.0 141.018707 71.0 143.034302 29.0 159.029099 20.0 161.044998 35.0 163.060593 16.0 205.071396 13.0 301.217407 18.0 303.233398 226.0 303.506104 22.0 319.228302 64.0 463.270386 30.0 481.281494 152.0 627.339478 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329463 PEPMASS=853.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.3627 Da; putative annotation: N/A; putative formula: C47H44N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329463 SCANS=7924 71.012802 474.0 72.418404 11.0 72.991997 13.0 73.028397 213.0 75.007698 15.0 83.012703 87.0 83.106598 11.0 85.028397 177.0 87.007599 51.0 87.044098 15.0 89.0233 451.0 90.252197 11.0 95.012901 36.0 97.028503 101.0 99.007698 44.0 99.043999 11.0 101.0233 999.0 103.038902 66.0 105.018501 14.0 109.064796 12.0 111.007797 56.0 113.0233 335.0 115.038902 80.0 119.033897 252.0 125.023399 36.0 127.039101 13.0 129.018295 24.0 131.033997 79.0 135.795898 12.0 141.018402 59.0 143.033905 177.0 145.050003 12.0 149.044495 17.0 159.0289 45.0 161.044601 218.0 163.060303 104.0 179.055496 40.0 205.070999 126.0 221.022903 14.0 247.081604 82.0 342.253693 11.0 481.278503 16.0 483.295593 19.0 529.264282 15.0 625.325012 17.0 643.332581 84.0 662.075195 15.0 727.569275 13.0 789.395874 68.0 807.402405 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329464 PEPMASS=260.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-formyl-1H-indole-2-carboxylate (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_H:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329464 SCANS=7925 71.697502 13.0 83.059898 24.0 116.049202 83.0 116.927002 16.0 117.927101 16.0 119.015602 19.0 144.044403 999.0 144.081207 16.0 145.047806 33.0 158.930893 19.0 160.039398 323.0 177.902603 32.0 188.034698 261.0 188.070999 177.0 189.038803 15.0 200.850906 38.0 216.066101 272.0 259.81781 141.0 260.056488 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329465 PEPMASS=483.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329465 SCANS=7926 93.032997 33.0 98.023102 16.0 107.048698 129.0 111.054802 24.0 112.026299 32.0 121.028099 22.0 127.049896 82.0 131.060104 16.0 133.028198 47.0 140.021301 309.0 155.044907 934.0 156.031494 18.0 159.055206 11.0 161.0345 90.0 169.039902 25.0 170.047699 10.0 174.042297 14.0 178.086304 23.0 192.065704 68.0 245.092896 116.0 263.104187 22.0 275.115204 66.0 285.099487 20.0 301.094086 24.0 329.089386 38.0 437.146698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329466 PEPMASS=167.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYBENZALDEHYDE (delta mass: 46.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329466 SCANS=7927 65.0037 69.0 79.958397 143.0 80.967102 345.0 81.0326 19.0 91.020203 132.0 92.026299 368.0 93.039803 103.0 95.083 42.0 108.022102 438.0 120.020798 152.0 121.030296 422.0 149.0242 208.0 152.012299 460.0 165.0439 55.0 167.061203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329467 PEPMASS=251.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 58.0119 Da; putative annotation: N/A; putative formula: CH3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329467 SCANS=7928 68.996696 15.0 75.007202 35.0 134.036194 488.0 135.0439 18.0 137.023102 14.0 149.059799 83.0 160.015396 14.0 163.038803 21.0 175.0392 47.0 178.026596 41.0 192.042007 15.0 193.049896 999.0 207.065796 17.0 250.995102 15.0 251.055206 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329468 PEPMASS=393.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[5-[(3Z,6Z)-2,12-Dihydroxydodeca-3,6-dienyl]oxolan-2-yl]acetic acid (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329468 SCANS=7929 50.610401 14.0 57.0331 222.0 66.700401 18.0 69.032799 27.0 71.048897 63.0 72.572098 16.0 74.519798 16.0 83.010002 16.0 83.048798 192.0 85.064301 20.0 94.909798 16.0 99.080002 22.0 109.064903 50.0 111.0802 19.0 121.101303 31.0 135.116806 18.0 147.116302 35.0 149.132599 531.0 153.127594 41.0 161.131805 37.0 163.112396 20.0 166.923599 18.0 171.065598 65.0 179.143204 62.0 181.122299 36.0 197.154099 295.0 232.464493 18.0 241.157303 32.0 268.372314 18.0 269.153412 31.0 298.049011 29.0 307.192413 162.0 313.071686 121.0 325.202087 999.0 329.173309 119.0 373.164001 33.0 384.251312 19.0 393.190002 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329469 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 148.0733 Da; putative annotation: N/A; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329469 SCANS=7930 51.173302 61.0 59.013199 606.0 62.964699 45.0 65.834602 45.0 66.244102 47.0 71.013298 371.0 72.992699 60.0 85.029404 130.0 87.008301 56.0 89.0242 184.0 92.780197 51.0 101.024399 333.0 101.424103 52.0 113.024498 122.0 119.035301 121.0 119.050201 166.0 122.303902 56.0 126.002403 81.0 128.804703 51.0 135.045395 96.0 146.855896 56.0 147.045303 241.0 161.045197 273.0 165.055801 119.0 185.007904 94.0 237.237503 55.0 266.532288 50.0 267.108795 999.0 298.566498 58.0 327.106415 227.0 327.184113 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329470 PEPMASS=711.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 45.9973 Da; putative annotation: N/A; putative formula: CH3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0037_MX746106_negBA_34-034:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329470 SCANS=7931 113.023003 10.0 161.041306 49.0 179.054596 34.0 233.066299 10.0 263.073608 11.0 341.100494 60.0 425.127197 28.0 443.141693 14.0 485.1427 43.0 503.144012 14.0 503.161591 34.0 665.217773 999.0 666.21582 72.0 666.251099 17.0 711.158875 39.0 711.210693 18.0 711.2323 40.0 711.287415 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329471 PEPMASS=313.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:8334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329471 SCANS=7932 51.813499 26.0 53.4729 30.0 57.678299 36.0 61.987 246.0 62.045101 29.0 63.022701 58.0 65.0019 59.0 72.215103 32.0 81.032898 33.0 83.012398 128.0 85.219299 33.0 107.012703 170.0 119.9459 164.0 125.0233 181.0 146.9599 141.0 147.962906 42.0 151.002594 915.0 152.006302 102.0 169.013107 506.0 174.955399 180.0 175.958801 162.0 176.899994 62.0 176.960098 56.0 181.716904 33.0 184.129807 35.0 231.041199 108.0 313.056305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329472 PEPMASS=668.885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 493.8603 Da; putative annotation: N/A; putative formula: CH2O30) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329472 SCANS=7933 57.0331 30.0 59.012402 139.0 71.012299 39.0 72.991501 14.0 75.007103 63.0 85.027901 309.0 87.007202 27.0 89.022797 12.0 95.012199 133.0 99.007103 108.0 103.001999 59.0 110.939301 267.0 113.022697 999.0 114.026398 10.0 115.002098 26.0 117.017601 43.0 129.017395 33.0 157.012802 28.0 175.022903 359.0 286.970886 438.0 322.947815 623.0 344.929596 14.0 380.904297 28.0 668.884583 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329473 PEPMASS=603.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 142.0627 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:12077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329473 SCANS=7934 54.530998 76.0 56.2668 77.0 57.2197 86.0 57.343498 77.0 59.013199 190.0 64.787201 78.0 66.362099 75.0 71.013298 243.0 72.021103 91.0 73.628601 81.0 73.726402 75.0 76.860298 83.0 85.0289 84.0 87.442497 79.0 89.0243 97.0 91.913696 172.0 93.325104 104.0 95.042999 91.0 98.251801 98.0 101.0243 187.0 109.463203 77.0 112.985497 381.0 113.060699 349.0 131.371002 81.0 147.900406 88.0 160.483002 88.0 169.014404 156.0 169.508804 100.0 173.728806 91.0 209.705704 98.0 210.422394 85.0 215.220993 88.0 219.050995 96.0 226.611404 88.0 243.631805 89.0 279.401611 84.0 299.165314 999.0 300.168915 112.0 443.207306 231.0 459.229095 95.0 461.217407 935.0 462.221893 214.0 536.482117 90.0 603.240173 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329474 PEPMASS=649.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329474 SCANS=7935 51.366901 46.0 52.5467 55.0 59.013302 116.0 59.115299 58.0 59.7635 46.0 61.983898 58.0 64.174202 49.0 71.013397 89.0 71.032501 56.0 76.930298 48.0 83.050003 223.0 84.774803 46.0 89.0243 59.0 101.402 56.0 107.182098 61.0 109.029503 106.0 112.985497 61.0 113.024498 72.0 115.612999 62.0 116.7062 63.0 121.029404 359.0 128.994797 67.0 147.045303 116.0 161.024796 91.0 165.299301 68.0 169.014206 125.0 179.071503 76.0 205.086899 808.0 206.090393 83.0 217.0513 66.0 309.113098 135.0 327.12381 999.0 328.127991 252.0 403.029785 68.0 430.59259 63.0 506.422394 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329475 PEPMASS=631.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 304.1154 Da; putative annotation: N/A; putative formula: C13H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:10515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329475 SCANS=7936 59.012901 34.0 59.315701 18.0 64.015198 21.0 65.001404 18.0 65.038902 18.0 67.262001 18.0 71.0131 35.0 82.995499 19.0 83.049599 312.0 84.053101 18.0 85.029099 27.0 89.023903 28.0 91.912498 27.0 91.914902 26.0 93.357101 18.0 94.4841 21.0 107.042 23.0 109.029297 124.0 109.065697 80.0 112.985497 21.0 116.093498 21.0 121.029198 463.0 124.112198 20.0 125.024101 49.0 127.076202 282.0 130.245605 20.0 141.092102 43.0 147.0448 122.0 148.340195 19.0 151.076202 32.0 166.997604 21.0 169.014099 102.0 171.066101 204.0 179.071106 143.0 188.8479 21.0 203.618698 19.0 205.0867 999.0 206.089996 127.0 212.048599 26.0 213.055695 28.0 280.906189 22.0 300.998993 41.0 323.091888 36.0 327.123596 939.0 328.126892 217.0 384.464386 22.0 443.526703 24.0 503.742096 24.0 522.217529 26.0 587.209595 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329476 PEPMASS=605.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 310.1264 Da; putative annotation: N/A; putative formula: C12H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:11284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329476 SCANS=7937 54.5387 65.0 62.016998 70.0 67.572197 73.0 69.526802 83.0 70.948502 87.0 72.679298 81.0 75.450302 72.0 78.919601 92.0 79.835197 95.0 83.049698 606.0 87.5821 85.0 94.930496 85.0 95.709099 78.0 96.139999 77.0 99.196297 78.0 101.0606 602.0 101.786903 81.0 102.602501 83.0 102.817001 116.0 104.481102 82.0 104.644798 76.0 111.045197 141.0 112.985703 243.0 113.024399 87.0 115.0765 369.0 116.079597 88.0 116.253502 84.0 120.793701 101.0 126.554802 89.0 137.024307 100.0 145.985397 95.0 147.661194 81.0 169.014099 129.0 173.045303 136.0 181.726898 105.0 189.092102 999.0 190.095901 112.0 241.366394 85.0 289.881012 93.0 295.133301 494.0 470.331787 102.0 481.188812 105.0 497.076111 113.0 515.277283 90.0 561.423706 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329477 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 43.0269 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329477 SCANS=7938 56.002201 12.0 61.445702 11.0 72.992699 13.0 94.229698 12.0 101.956703 10.0 116.071899 117.0 117.048599 11.0 128.035202 232.0 152.6297 11.0 175.650208 12.0 180.990402 13.0 183.113403 21.0 197.781296 11.0 202.078705 999.0 203.082108 138.0 209.092606 30.0 227.104401 42.0 245.067703 25.0 245.102203 11.0 245.113998 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329478 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 196.0951 Da; putative annotation: N/A; putative formula: C8H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:5105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329478 SCANS=7939 57.033501 48.0 59.012699 138.0 68.9944 31.0 71.012604 150.0 73.028297 43.0 74.023399 76.0 80.963898 99.0 83.012497 38.0 85.013199 29.0 85.028297 999.0 88.039101 26.0 89.0233 381.0 96.008202 52.0 101.023102 290.0 110.023003 33.0 111.007103 35.0 112.9842 106.0 113.023102 119.0 116.9272 33.0 119.033997 101.0 125.023201 39.0 127.050201 35.0 128.034195 225.0 129.018494 135.0 130.060303 39.0 131.916107 26.0 132.029495 30.0 143.033401 55.0 145.060501 39.0 146.043793 39.0 147.028793 149.0 154.013107 75.0 161.0448 164.0 179.054901 303.0 191.0186 330.0 198.124207 68.0 221.065399 108.0 227.077194 29.0 243.004196 32.0 258.073395 39.0 263.009186 47.0 282.072296 32.0 282.979889 30.0 283.056396 29.0 331.758209 27.0 369.103485 42.0 386.168701 109.0 387.05899 87.0 387.114685 90.0 387.181213 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329479 PEPMASS=771.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 310.1069 Da; putative annotation: N/A; putative formula: C16H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329479 SCANS=7940 89.023804 10.0 101.023399 32.0 113.025497 26.0 125.026703 16.0 131.034805 16.0 177.088196 10.0 191.059402 13.0 299.166107 547.0 461.220215 302.0 575.253174 15.0 593.262207 304.0 594.263184 17.0 725.303284 999.0 726.310181 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329480 PEPMASS=549.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329480 SCANS=7941 71.011902 39.0 71.012398 56.0 71.013 48.0 89.021599 64.0 89.0224 110.0 89.023201 140.0 89.024002 106.0 89.024803 61.0 101.020897 43.0 101.021896 81.0 101.022797 114.0 101.023804 97.0 101.024803 59.0 113.021797 42.0 113.023003 61.0 113.024101 56.0 119.031898 56.0 119.033096 89.0 119.034302 90.0 119.035599 57.0 143.033096 41.0 143.034698 45.0 161.039993 61.0 161.041901 122.0 161.0439 183.0 161.045807 173.0 161.047699 108.0 161.049698 48.0 179.048004 36.0 179.050293 120.0 179.052597 223.0 179.054794 316.0 179.057098 274.0 179.059402 166.0 179.061707 67.0 221.066101 39.0 341.085114 44.0 341.091095 157.0 341.097107 460.0 341.103088 783.0 341.109009 999.0 341.11499 764.0 341.121002 443.0 341.127014 145.0 341.132904 39.0 503.144409 82.0 503.15509 131.0 503.165802 142.0 503.176514 96.0 503.187286 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329481 PEPMASS=477.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 149.9794 Da; putative annotation: N/A; putative formula: C7H4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:9712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329481 SCANS=7942 50.964699 73.0 51.888901 67.0 61.849201 82.0 71.013199 121.0 73.392197 72.0 76.132797 77.0 83.049797 215.0 84.993797 82.0 88.1474 88.0 89.024101 168.0 91.914101 158.0 92.156502 88.0 97.8703 82.0 98.023804 84.0 109.029602 101.0 121.029701 239.0 125.024399 122.0 125.035896 84.0 135.573105 89.0 135.613403 80.0 137.0177 83.0 147.045197 129.0 151.003693 193.0 158.714706 92.0 166.282394 89.0 169.014206 530.0 175.231995 120.0 194.034897 94.0 203.065598 83.0 205.0867 479.0 227.701996 89.0 239.488907 98.0 301.034912 552.0 302.03949 108.0 314.043488 493.0 315.046814 112.0 316.033813 110.0 327.123993 999.0 328.126709 181.0 335.340698 90.0 344.586304 100.0 390.38501 102.0 398.293701 100.0 417.761414 91.0 438.030609 95.0 477.104004 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329482 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 408.1272 Da; putative annotation: N/A; putative formula: C19H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_13_HILICneg:scan:14262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329482 SCANS=7943 42.274799 356.0 47.183601 391.0 59.014301 934.0 71.013901 647.0 73.0298 367.0 73.478996 347.0 89.024597 818.0 101.024803 722.0 113.025101 432.0 148.191696 369.0 161.0466 999.0 162.048798 588.0 166.356506 370.0 179.057098 411.0 221.066299 731.0 224.917099 378.0 384.124695 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329483 PEPMASS=605.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fructofuranosyl 6-O-(4-hydroxy-3-methoxybenzoyl)-.alpha.-D-glucopyranoside (delta mass: 113.9999 Da; putative annotation: N/A; putative formula: C2H2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8470:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329483 SCANS=7944 123.045403 85.0 133.052399 39.0 167.035004 714.0 178.045303 44.0 181.050201 26.0 207.038498 37.0 209.045197 251.0 236.201706 18.0 269.0672 75.0 291.052887 13.0 311.074707 29.0 323.110901 16.0 329.082397 59.0 490.152588 16.0 490.604889 33.0 491.145294 999.0 507.204803 22.0 513.130615 17.0 559.130615 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329484 PEPMASS=555.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid (delta mass: 388.1493 Da; putative annotation: N/A; putative formula: C27H21N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-01-ESIneg_01_30824:scan:2851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329484 SCANS=7945 91.724197 151.0 108.022598 208.0 108.073799 50.0 109.025299 79.0 109.154701 55.0 122.615997 48.0 123.044098 180.0 151.0047 137.0 152.011902 860.0 152.272995 117.0 166.026794 165.0 167.034698 999.0 168.309692 62.0 182.052994 98.0 248.893204 53.0 249.005402 67.0 268.812103 46.0 299.29541 158.0 300.1008 105.0 315.120209 72.0 343.085114 43.0 344.115601 86.0 359.144409 127.0 383.032013 149.0 387.144714 249.0 387.661591 74.0 388.672699 60.0 442.621796 57.0 481.184692 89.0 495.035889 48.0 495.518799 60.0 496.168091 62.0 511.200989 79.0 538.682373 67.0 539.201904 84.0 554.684692 53.0 554.761414 57.0 555.186829 829.0 555.500183 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329485 PEPMASS=448.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 61.9795 Da; putative annotation: N/A; putative formula: C4H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329485 SCANS=7946 71.013199 22.0 72.974602 14.0 74.990501 232.0 75.011002 18.0 75.1661 18.0 79.956902 242.0 80.198997 17.0 80.9655 29.0 81.953499 33.0 89.022598 12.0 95.951897 909.0 96.001297 17.0 96.085899 11.0 96.1455 12.0 96.9599 999.0 97.030701 14.0 97.639603 11.0 97.961403 20.0 106.990501 12.0 111.929298 23.0 119.506897 11.0 128.052597 13.0 135.043793 10.0 169.554993 11.0 192.034103 78.0 193.039307 11.0 195.033493 39.0 195.975494 14.0 208.052597 11.0 259.013 26.0 274.990692 28.0 331.009613 15.0 354.0979 20.0 386.058105 224.0 387.063812 53.0 387.108398 12.0 387.207092 12.0 388.049988 13.0 435.030212 48.0 435.396606 10.0 436.037598 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329486 PEPMASS=719.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 392.2042 Da; putative annotation: N/A; putative formula: C16H20N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:11046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329486 SCANS=7947 50.026199 60.0 50.723598 58.0 58.347801 85.0 60.9091 78.0 63.697701 65.0 63.7075 74.0 65.050697 68.0 65.638298 70.0 66.889198 62.0 71.7724 70.0 83.049896 265.0 86.933502 80.0 87.816803 72.0 91.340103 67.0 98.1745 91.0 98.9179 77.0 101.291702 77.0 102.331703 75.0 109.029503 97.0 118.2314 78.0 121.029602 302.0 121.448601 77.0 131.297607 71.0 137.748306 85.0 147.045502 94.0 169.014099 85.0 176.791702 84.0 179.071594 107.0 183.682999 85.0 187.062897 83.0 202.113205 92.0 205.086899 719.0 327.123688 999.0 328.127106 217.0 355.187714 102.0 364.504913 92.0 402.127106 98.0 442.706909 80.0 458.1698 85.0 468.503693 89.0 611.224792 96.0 625.152222 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329487 PEPMASS=689.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 378.1148 Da; putative annotation: N/A; putative formula: C22H15N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329487 SCANS=7948 64.597198 116.0 66.400398 125.0 71.013 173.0 75.3013 139.0 76.475403 153.0 80.180199 124.0 83.049698 613.0 91.165604 158.0 95.161903 147.0 112.985397 999.0 121.029198 228.0 122.993896 156.0 127.831001 145.0 155.1073 142.0 179.071701 176.0 189.091995 244.0 199.098007 156.0 205.087204 761.0 221.310501 156.0 227.069397 373.0 282.312408 171.0 311.129486 205.0 327.12381 492.0 333.111511 719.0 334.113495 367.0 348.390808 164.0 487.371307 157.0 503.066315 144.0 617.539612 151.0 642.100525 187.0 652.406677 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329488 PEPMASS=673.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 346.0814 Da; putative annotation: N/A; putative formula: C17H10N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:11072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329488 SCANS=7949 50.069901 17.0 52.1819 20.0 52.324501 18.0 52.368999 16.0 52.513901 18.0 58.901501 23.0 59.013199 32.0 64.471802 24.0 65.5448 23.0 66.402 20.0 67.358902 19.0 72.651001 19.0 83.049896 185.0 96.969498 54.0 101.714798 22.0 109.029404 65.0 112.985497 43.0 116.047302 23.0 121.029503 292.0 123.824997 22.0 130.208694 22.0 147.045197 175.0 153.278305 25.0 157.756607 21.0 160.482407 22.0 161.060806 83.0 167.928802 22.0 169.014297 34.0 179.071503 72.0 205.086899 688.0 206.090393 81.0 244.030502 28.0 273.569305 24.0 290.171204 23.0 319.2005 26.0 327.123688 999.0 328.126801 195.0 328.164093 22.0 439.284393 28.0 542.175476 28.0 649.562378 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329489 PEPMASS=561.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.1308 Da; putative annotation: N/A; putative formula: C21H26N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329489 SCANS=7950 58.980499 35.0 59.103001 35.0 71.014099 37.0 75.009102 76.0 85.029999 549.0 87.009102 43.0 91.777603 35.0 93.035103 51.0 95.014397 231.0 99.0093 206.0 100.041298 30.0 100.986504 35.0 103.004303 54.0 104.562202 35.0 104.858803 35.0 113.0252 999.0 117.019897 66.0 125.007301 67.0 129.020203 42.0 134.037994 79.0 137.164795 36.0 157.015305 35.0 175.026093 201.0 177.0569 162.0 178.709305 32.0 188.045593 41.0 250.523102 40.0 293.131805 88.0 309.655396 33.0 325.104401 481.0 358.229095 35.0 396.124695 41.0 561.160217 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329490 PEPMASS=273.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 80.119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329490 SCANS=7951 59.015202 32.0 79.9617 31.0 96.958199 30.0 133.031006 60.0 134.036102 999.0 142.067001 16.0 149.058899 195.0 155.073105 43.0 178.026993 520.0 193.048904 915.0 273.009186 34.0 273.029388 34.0 273.167694 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329491 PEPMASS=281.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 120.0784 Da; putative annotation: N/A; putative formula: C6H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329491 SCANS=7952 57.033798 15.0 58.005402 17.0 59.0103 13.0 59.013199 192.0 71.013397 428.0 72.992897 17.0 73.028999 99.0 83.013496 38.0 85.029099 141.0 87.008499 25.0 89.0242 232.0 95.013802 21.0 97.029198 14.0 99.008904 60.0 101.024399 453.0 113.024498 257.0 119.035004 122.0 119.071198 113.0 131.034897 30.0 143.035004 48.0 159.029999 84.0 161.045593 535.0 179.056 32.0 221.066803 47.0 280.983612 21.0 281.124115 999.0 281.247711 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329492 PEPMASS=216.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060044:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329492 SCANS=7953 52.5741 11.0 55.8694 11.0 58.429199 19.0 58.430698 19.0 58.432999 16.0 58.435398 30.0 58.438499 16.0 58.442001 25.0 58.442799 22.0 58.444901 15.0 58.446499 16.0 58.449799 18.0 60.3965 11.0 60.898399 11.0 61.732899 11.0 65.390297 12.0 73.162697 11.0 82.294899 12.0 85.527496 12.0 87.434303 12.0 97.775803 12.0 112.752502 12.0 116.018402 11.0 123.277199 11.0 124.019402 11.0 130.041306 12.0 131.422699 13.0 131.457397 19.0 131.470795 29.0 131.476898 55.0 131.481705 53.0 131.489197 39.0 131.498398 54.0 131.504501 37.0 131.509506 28.0 131.530594 14.0 131.596405 18.0 135.044998 26.0 135.561493 13.0 148.618896 12.0 154.065994 339.0 156.045197 184.0 158.060699 14.0 164.540405 11.0 170.060699 48.0 172.076706 56.0 181.184799 11.0 188.071396 999.0 198.055801 49.0 198.706406 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329493 PEPMASS=901.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 722.2064 Da; putative annotation: N/A; putative formula: C40H42N4O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329493 SCANS=7954 59.012402 456.0 69.032997 16.0 71.012299 417.0 73.028 67.0 83.012497 20.0 84.020203 58.0 85.028 61.0 87.007301 48.0 89.022903 596.0 95.012398 27.0 95.048798 23.0 97.028 40.0 99.007401 21.0 101.023003 486.0 108.020203 47.0 113.023003 284.0 119.0336 273.0 121.028099 42.0 125.023003 216.0 131.0336 120.0 136.015396 42.0 137.0233 31.0 143.033707 95.0 149.044205 26.0 159.028595 17.0 161.044601 193.0 161.059494 32.0 163.039001 17.0 163.075104 17.0 165.018295 23.0 167.033493 17.0 179.055099 264.0 189.054993 38.0 190.062698 16.0 191.034302 22.0 191.070297 43.0 201.054306 16.0 204.042007 19.0 219.065796 141.0 221.066101 236.0 245.066406 24.0 263.076996 28.0 305.087708 23.0 311.092896 42.0 323.098206 120.0 339.087402 46.0 340.095093 51.0 341.10199 19.0 369.097992 999.0 485.151611 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329494 PEPMASS=701.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 522.3926 Da; putative annotation: N/A; putative formula: C32H58OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329494 SCANS=7955 54.399101 80.0 59.012798 999.0 71.012802 577.0 89.023399 979.0 89.226402 83.0 91.081001 92.0 101.023399 943.0 113.023201 236.0 119.033897 752.0 121.929398 88.0 141.514404 84.0 179.054901 202.0 229.280304 89.0 303.144592 213.0 303.182587 106.0 376.594696 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329495 PEPMASS=601.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329495 SCANS=7956 78.9608 173.0 89.025597 17.0 96.970596 566.0 101.026802 20.0 113.025299 74.0 119.0355 14.0 143.035507 13.0 161.046005 102.0 179.056107 81.0 221.066696 169.0 241.015106 14.0 259.022186 456.0 263.076904 40.0 281.088989 25.0 323.105286 13.0 341.10849 77.0 381.887299 15.0 383.121704 210.0 425.131714 200.0 439.082214 31.0 443.147797 47.0 503.156403 53.0 583.12793 49.0 599.198914 27.0 601.139099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329496 PEPMASS=275.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329496 SCANS=7957 57.033501 72.0 58.145699 16.0 59.010201 18.0 59.012798 186.0 63.0075 19.0 71.012802 22.0 73.028297 64.0 75.007599 33.0 83.012802 194.0 83.049103 29.0 85.028603 42.0 87.007698 999.0 87.012398 19.0 87.013802 29.0 87.043999 44.0 97.0644 23.0 99.0438 74.0 111.080597 32.0 113.023003 26.0 115.075302 132.0 124.453903 19.0 125.0597 77.0 127.002502 66.0 129.054794 34.0 137.096298 26.0 143.070404 320.0 151.076004 37.0 155.105194 21.0 157.085693 40.0 159.029099 233.0 169.050903 21.0 173.080994 49.0 181.085907 34.0 185.117798 27.0 187.060394 265.0 201.111801 24.0 213.150299 18.0 215.0914 27.0 215.128601 72.0 224.642303 23.0 224.664597 33.0 229.143799 26.0 275.077911 519.0 275.114105 20.0 275.149689 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329497 PEPMASS=661.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 468.2888 Da; putative annotation: N/A; putative formula: C30H36N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:7379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329497 SCANS=7958 53.650902 76.0 57.737099 80.0 59.012299 310.0 71.012199 398.0 72.991501 567.0 82.929703 116.0 84.016998 93.0 85.028 336.0 89.022903 218.0 92.109001 288.0 101.022797 282.0 103.002296 324.0 113.022903 847.0 131.033798 260.0 156.063904 104.0 184.099197 107.0 193.0345 999.0 217.430496 89.0 288.940704 98.0 383.408813 114.0 486.829712 93.0 661.327881 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329498 PEPMASS=1017.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 842.3945 Da; putative annotation: N/A; putative formula: C55H50N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-B-CC:scan:5972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329498 SCANS=7959 71.012199 176.0 72.9916 502.0 75.007103 43.0 81.667999 39.0 85.027802 262.0 87.007301 36.0 89.022903 113.0 92.109497 102.0 95.012398 64.0 101.023003 92.0 103.001801 96.0 104.642502 36.0 105.017899 311.0 113.023003 934.0 129.0177 71.0 131.033707 129.0 157.012695 54.0 158.435196 44.0 160.570801 41.0 161.008194 353.0 168.010696 41.0 172.113098 39.0 175.023804 223.0 186.238403 36.0 193.034393 999.0 249.024796 41.0 364.346802 44.0 444.065796 46.0 447.75589 48.0 699.491028 44.0 855.403076 461.0 965.018494 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329499 PEPMASS=396.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 203.116 Da; putative annotation: N/A; putative formula: C9H17NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329499 SCANS=7960 59.0126 217.0 59.639198 54.0 60.027699 59.0 61.987301 87.0 71.012604 129.0 74.077202 50.0 74.2146 54.0 79.030899 62.0 83.012497 69.0 85.028198 65.0 87.0075 92.0 89.023201 132.0 94.540001 53.0 95.296303 58.0 100.039299 166.0 101.0233 86.0 103.002502 999.0 108.007202 57.0 126.055298 63.0 127.0392 102.0 129.018295 69.0 147.947906 58.0 154.475998 66.0 167.302505 58.0 175.269196 65.0 193.035004 396.0 215.293503 56.0 218.585403 721.0 264.161499 69.0 284.053192 57.0 360.493011 67.0 361.027191 70.0 396.115997 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329500 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 42.0316 Da; putative annotation: N/A; putative formula: H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329500 SCANS=7961 51.732201 72.0 52.3298 74.0 54.109299 85.0 55.282902 78.0 58.644402 74.0 59.013199 229.0 67.729599 91.0 68.707603 79.0 68.907997 65.0 69.721001 78.0 70.2323 76.0 71.013298 243.0 73.0289 77.0 76.243698 81.0 80.055702 86.0 83.013603 89.0 84.092201 97.0 88.884903 77.0 89.024101 475.0 89.201302 82.0 92.928703 126.0 94.807701 99.0 96.961197 152.0 106.666702 98.0 108.307899 79.0 109.029701 167.0 112.956299 233.0 113.024696 110.0 125.0243 127.0 140.951294 162.0 151.003693 361.0 152.894806 593.0 153.019196 999.0 159.354401 86.0 161.349106 109.0 195.550201 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329501 PEPMASS=355.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroxycitric acid lactone (delta mass: 166.064 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329501 SCANS=7962 55.0187 43.0 57.034401 97.0 59.013699 15.0 71.014 48.0 73.029602 675.0 75.008797 12.0 79.957497 52.0 80.965302 57.0 81.953499 17.0 82.961098 11.0 83.014 429.0 87.008904 25.0 88.040298 21.0 96.960297 15.0 98.024902 11.0 99.008904 446.0 101.024498 21.0 114.056099 42.0 117.0196 15.0 124.007599 38.0 127.003899 999.0 127.051003 17.0 130.087402 20.0 134.037704 15.0 142.998901 62.0 145.014496 14.0 149.061401 11.0 170.994202 20.0 183.150894 14.0 185.093796 15.0 189.004501 989.0 193.050705 10.0 225.052002 13.0 227.141006 14.0 355.059692 18.0 355.100708 35.0 355.161713 17.0 355.200012 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329502 PEPMASS=255.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 62.1895 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project11_P1_A_0ebb1441-a321-4716-b80b-7b9e21d2b79c_L_023_Neg_24May18_Lola-WCSH7804:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329502 SCANS=7963 115.086899 235.0 137.207108 234.0 173.137695 220.0 193.042694 978.0 211.192001 392.0 223.138 233.0 237.218506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329503 PEPMASS=278.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 189.064 Da; putative annotation: N/A; putative formula: C7H11NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329503 SCANS=7964 58.005798 90.0 58.763302 80.0 59.013699 999.0 71.014 403.0 72.993202 221.0 89.024803 135.0 99.786003 88.0 154.739807 91.0 177.232407 92.0 214.922699 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329504 PEPMASS=511.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 211.0391 Da; putative annotation: N/A; putative formula: C4H5N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329504 SCANS=7965 59.011799 17.0 78.956802 126.0 96.968399 43.0 171.006805 26.0 199.002304 17.0 282.025787 17.0 300.048401 999.0 380.015594 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329505 PEPMASS=313.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 87.0045 Da; putative annotation: N/A; putative formula: CHN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._SPIL_1-A,4_01_18273:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329505 SCANS=7966 58.224098 13.0 63.003899 11.0 68.151497 11.0 79.628799 11.0 94.251297 10.0 122.9319 11.0 124.578102 11.0 146.214706 13.0 173.723694 10.0 200.471405 10.0 222.354706 10.0 225.059204 10.0 225.743805 10.0 226.024994 999.0 226.146896 12.0 227.028503 88.0 228.057602 11.0 235.681396 10.0 237.024796 26.0 239.040802 16.0 243.053604 11.0 252.778 12.0 253.048096 11.0 254.022598 157.0 255.023102 33.0 256.029388 17.0 269.044189 791.0 270.0495 47.0 280.005005 62.0 280.998688 22.0 291.336304 11.0 294.945587 23.0 295.020386 79.0 296.031891 23.0 296.993988 11.0 298.009003 11.0 313.023102 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329506 PEPMASS=363.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E10_5:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329506 SCANS=7967 59.012901 497.0 71.013 264.0 72.992401 14.0 73.028702 12.0 85.0289 48.0 87.008102 12.0 89.023903 407.0 95.013496 14.0 101.024101 212.0 113.0243 111.0 119.034698 183.0 131.034805 30.0 143.034698 38.0 149.045303 14.0 161.045502 30.0 163.061096 50.0 179.055893 144.0 181.071701 13.0 343.124298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329507 PEPMASS=135.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE40 (delta mass: 24.9846 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329507 SCANS=7968 34.970001 79.0 40.0173 68.0 41.002102 317.0 49.0075 79.0 50.007198 68.0 57.972301 79.0 59.009399 68.0 59.967499 68.0 61.798698 68.0 61.986599 488.0 63.019901 79.0 64.004303 158.0 64.998596 999.0 65.994904 79.0 68.014801 68.0 73.004303 68.0 79.015198 68.0 91.013901 317.0 92.020897 237.0 92.762398 68.0 92.989998 68.0 97.929703 68.0 98.943298 68.0 99.917198 643.0 102.930199 68.0 104.188698 68.0 108.017303 68.0 120.0084 68.0 134.883102 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329508 PEPMASS=441.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 243.1472 Da; putative annotation: N/A; putative formula: C12H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:50:scan:2651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329508 SCANS=7969 80.051003 14.0 81.035103 52.0 82.030296 317.0 83.050797 39.0 84.009598 11.0 84.046097 40.0 85.029999 45.0 92.0513 46.0 94.030602 111.0 95.014702 16.0 97.066704 13.0 98.061996 14.0 107.038902 32.0 108.0467 863.0 109.030602 19.0 110.0261 33.0 110.062401 33.0 111.046402 11.0 112.041801 212.0 112.078102 264.0 122.025597 11.0 124.041 65.0 126.056602 42.0 134.024994 13.0 136.040497 896.0 151.112198 56.0 182.116898 45.0 195.101196 17.0 198.039505 126.0 212.128098 53.0 224.128601 76.0 242.139694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329509 PEPMASS=782.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ingliforib (delta mass: 326.0124 Da; putative annotation: N/A; putative formula: C12H11N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329509 SCANS=7970 62.2066 18.0 73.208298 18.0 76.208298 18.0 79.701698 18.0 84.427002 15.0 104.062302 16.0 141.854095 16.0 150.011307 21.0 155.046204 57.0 193.017303 901.0 195.014099 35.0 197.9048 18.0 215.394608 19.0 227.385696 17.0 233.261703 18.0 234.019897 41.0 253.919205 19.0 281.015686 108.0 290.893005 19.0 295.064606 39.0 319.755096 16.0 325.074799 999.0 327.071899 34.0 353.069092 40.0 450.4617 18.0 456.132996 397.0 458.129791 21.0 515.088989 19.0 610.4021 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329510 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 296.1105 Da; putative annotation: N/A; putative formula: C9H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RZM_GW-4579-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run579:scan:4209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329510 SCANS=7971 56.3433 70.0 58.005299 110.0 59.013302 556.0 71.013199 244.0 71.236198 78.0 72.9925 108.0 74.055099 84.0 89.023804 180.0 99.624702 79.0 100.6287 63.0 101.024399 210.0 101.524002 72.0 107.194397 76.0 114.825798 83.0 139.001694 93.0 163.061005 180.0 163.998993 99.0 179.862793 81.0 187.575607 93.0 231.004196 76.0 233.0616 86.0 244.370193 77.0 320.150085 113.0 325.114014 999.0 329.679901 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329511 PEPMASS=677.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307503 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329511 SCANS=7972 104.218201 11.0 104.342796 11.0 109.451599 11.0 114.241096 11.0 135.044205 17.0 151.002808 75.0 178.998001 46.0 189.483002 14.0 231.5616 11.0 243.030396 22.0 255.029205 85.0 271.025299 166.0 272.029785 28.0 283.027191 13.0 296.790588 13.0 300.027588 999.0 301.034302 422.0 302.037506 62.0 348.359314 11.0 363.05011 14.0 369.100586 12.0 537.286621 12.0 609.145813 530.0 610.148987 156.0 611.165771 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329512 PEPMASS=545.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.2152 Da; putative annotation: N/A; putative formula: C16H29N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D2:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329512 SCANS=7973 59.013302 648.0 71.013496 560.0 72.992599 80.0 73.0289 176.0 75.008499 103.0 85.029297 243.0 89.0242 999.0 93.43 74.0 94.7369 75.0 99.008904 117.0 101.0243 418.0 113.024498 291.0 118.924301 162.0 119.0354 224.0 125.097198 116.0 131.035004 739.0 161.046295 93.0 187.098099 141.0 191.056198 413.0 193.915298 77.0 302.923309 82.0 373.365387 95.0 379.530914 86.0 545.263184 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329513 PEPMASS=471.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 164.0524 Da; putative annotation: N/A; putative formula: C7H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:6751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329513 SCANS=7974 119.048698 116.0 127.035896 37.0 145.0513 37.0 162.527802 13.0 163.040207 998.0 164.046295 39.0 253.072098 32.0 291.084015 26.0 307.09671 18.0 325.117004 999.0 438.157715 32.0 471.160187 490.0 471.261688 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329514 PEPMASS=662.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.0883 Da; putative annotation: N/A; putative formula: C7H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329514 SCANS=7975 78.961197 37.0 96.963097 13.0 134.046997 63.0 158.925797 159.0 174.974106 19.0 174.983093 41.0 176.933105 19.0 192.985596 30.0 211.003601 28.0 214.017899 11.0 254.945908 13.0 272.956696 476.0 273.960114 15.0 293.12439 22.0 323.142487 23.0 324.142487 25.0 328.045685 342.0 329.050507 20.0 346.058014 164.0 368.09079 11.0 408.013489 408.0 426.025299 267.0 540.056702 999.0 541.050781 36.0 541.067688 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329515 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_7:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329515 SCANS=7976 57.033501 113.0 59.012798 999.0 70.981102 89.0 71.012802 646.0 73.028603 340.0 78.958199 118.0 79.956497 100.0 80.964302 128.0 81.033203 103.0 83.012604 169.0 85.028099 461.0 87.007797 204.0 89.023399 543.0 95.012497 90.0 97.028702 212.0 99.007896 103.0 99.044601 98.0 101.0233 636.0 109.028603 126.0 111.008202 333.0 112.0158 123.0 113.023499 303.0 113.060097 367.0 115.039101 117.0 127.040199 105.0 132.0466 108.0 136.039505 146.0 140.047897 131.0 157.0504 133.0 163.060593 182.0 164.214493 107.0 168.629593 96.0 178.087906 104.0 178.712097 100.0 219.868805 470.0 221.130493 172.0 229.2323 97.0 247.109497 189.0 265.117889 367.0 291.098389 114.0 309.108002 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329516 PEPMASS=178.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 9.9631 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:6281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329516 SCANS=7977 50.203899 17.0 59.8983 13.0 60.976501 14.0 63.022999 38.0 65.002403 28.0 65.160797 14.0 77.686501 15.0 78.958199 22.0 83.013 55.0 83.414398 17.0 84.989899 629.0 90.997299 31.0 96.968803 36.0 102.606697 14.0 107.0131 155.0 109.028702 105.0 122.958099 15.0 133.219803 15.0 134.9673 48.0 134.987305 201.0 135.044693 48.0 146.036697 50.0 150.953506 175.0 151.003204 999.0 155.352798 17.0 161.060699 24.0 164.047394 36.0 169.014099 110.0 178.957596 34.0 178.977798 58.0 178.998306 814.0 179.034302 84.0 179.071198 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329517 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 146.0917 Da; putative annotation: N/A; putative formula: C3H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329517 SCANS=7978 58.880699 39.0 59.012299 50.0 64.120003 39.0 72.595901 36.0 74.023201 227.0 125.750198 41.0 128.034103 850.0 141.066101 193.0 145.061005 71.0 145.0858 113.0 146.286896 48.0 164.723801 40.0 167.031998 82.0 167.045303 999.0 170.045303 53.0 185.056 687.0 227.067596 303.0 300.100006 74.0 301.072205 108.0 313.140594 112.0 316.095001 64.0 331.149506 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329518 PEPMASS=643.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 302.1008 Da; putative annotation: N/A; putative formula: C16H19N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329518 SCANS=7979 71.012398 209.0 71.048698 12.0 73.028 16.0 83.012299 11.0 85.028 29.0 87.007301 223.0 87.043701 13.0 89.022903 454.0 95.012398 12.0 99.043701 113.0 101.022903 223.0 113.023003 151.0 113.059303 113.0 119.033501 203.0 125.023003 44.0 131.0336 27.0 139.038803 21.0 143.033707 67.0 149.044296 18.0 161.044403 58.0 179.055099 197.0 341.108887 999.0 429.124695 24.0 441.161194 11.0 485.151215 61.0 499.167389 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329519 PEPMASS=897.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 728.1951 Da; putative annotation: N/A; putative formula: C41H36N4O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329519 SCANS=7980 65.002701 74.0 83.013496 84.0 93.104797 24.0 95.013397 23.0 107.013901 155.0 109.029503 26.0 116.155197 23.0 124.017303 30.0 125.024002 171.0 136.730301 24.0 151.003799 999.0 152.011902 215.0 153.019897 49.0 161.025101 107.0 163.004593 99.0 163.0401 25.0 169.014603 139.0 173.023697 28.0 175.040298 31.0 178.998199 479.0 187.039795 33.0 189.020798 25.0 189.0578 26.0 190.998306 38.0 192.006302 29.0 205.051498 26.0 213.057495 43.0 215.035797 39.0 227.033905 34.0 243.030899 36.0 247.062302 23.0 255.029602 29.0 256.040894 27.0 257.046387 104.0 258.053986 31.0 269.045013 48.0 285.040802 23.0 295.027496 95.0 296.034698 125.0 297.042206 126.0 299.018707 38.0 313.034485 44.0 339.053101 24.0 340.020508 85.0 341.033386 282.0 393.063995 45.0 527.671692 24.0 545.108582 85.0 589.108215 27.0 880.203308 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329520 PEPMASS=505.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 1.9953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329520 SCANS=7981 53.9049 21.0 53.9077 43.0 59.0103 19.0 59.0131 278.0 65.841202 11.0 71.013199 178.0 73.0289 26.0 83.013397 15.0 85.029099 56.0 87.008598 15.0 88.403099 12.0 89.024101 223.0 91.892097 16.0 95.361198 11.0 97.029404 17.0 99.008301 34.0 101.0242 205.0 101.239899 12.0 110.643097 12.0 111.884201 13.0 113.024399 125.0 119.034798 117.0 125.024696 29.0 131.035004 21.0 138.033096 12.0 140.774902 12.0 143.035202 25.0 149.045898 23.0 152.491302 13.0 161.045898 42.0 179.056198 92.0 187.659302 12.0 221.066498 176.0 245.067093 14.0 263.076813 20.0 288.362305 13.0 323.098389 173.0 331.427704 16.0 383.11969 53.0 485.150909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329521 PEPMASS=339.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1D:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329521 SCANS=7982 50.5602 34.0 50.903599 36.0 55.901199 42.0 56.678299 37.0 58.578701 43.0 62.9972 39.0 71.203903 34.0 71.8825 36.0 75.117897 35.0 87.6222 36.0 92.049896 121.0 105.541496 35.0 108.755997 39.0 135.055695 104.0 136.040207 390.0 156.428696 43.0 166.696503 40.0 173.457596 54.0 173.776505 41.0 177.102905 260.0 203.080994 53.0 221.092896 208.0 221.102798 44.0 233.952805 39.0 236.259598 35.0 243.510406 44.0 247.072601 62.0 251.422195 37.0 265.082794 999.0 278.7677 37.0 336.597809 38.0 339.198608 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329522 PEPMASS=461.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine 5'-monophosphate (delta mass: 97.9759 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329522 SCANS=7983 78.959198 66.0 96.960403 16.0 96.9701 16.0 151.025696 199.0 192.991806 12.0 211.002594 369.0 363.0336 999.0 461.137695 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329523 PEPMASS=809.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 634.2328 Da; putative annotation: N/A; putative formula: C38H30N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329523 SCANS=7984 57.034 44.0 59.013302 96.0 60.3162 11.0 69.034103 59.0 71.013298 85.0 72.992599 366.0 73.028999 598.0 83.013298 64.0 85.028999 432.0 86.831802 11.0 87.008202 23.0 95.013199 67.0 99.008301 115.0 101.023804 179.0 103.039703 36.0 103.713699 10.0 113.023804 999.0 115.003098 109.0 115.039497 11.0 126.912399 11.0 129.019302 25.0 131.0345 548.0 142.150894 10.0 152.779907 12.0 157.014008 96.0 173.115799 10.0 175.024506 287.0 178.279297 21.0 212.913696 11.0 295.741211 13.0 611.39093 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329524 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 186.0889 Da; putative annotation: N/A; putative formula: C9H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329524 SCANS=7985 55.152 63.0 58.6465 64.0 59.013199 966.0 65.282898 79.0 65.504501 61.0 71.013496 492.0 73.029198 96.0 85.029099 153.0 89.024101 258.0 98.703796 73.0 99.008904 79.0 101.024399 421.0 113.0243 218.0 119.034698 157.0 120.138298 72.0 161.045395 378.0 170.993805 76.0 174.041504 68.0 177.215897 84.0 179.054901 87.0 180.305893 77.0 189.266098 83.0 196.673294 74.0 225.860199 67.0 305.124115 999.0 319.729889 94.0 351.691986 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329525 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329525 SCANS=7986 72.992996 15.0 123.008904 38.0 138.032303 226.0 153.055801 121.0 166.998703 17.0 173.045593 65.0 182.022095 191.0 197.045502 999.0 197.055603 14.0 197.061798 13.0 202.078796 41.0 313.093292 13.0 359.044586 27.0 359.098511 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329526 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 406.1262 Da; putative annotation: Salicortin; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329526 SCANS=7987 75.585197 18.0 75.610199 15.0 76.117798 16.0 77.031303 16.0 81.034798 34.0 83.050201 436.0 85.029404 30.0 93.034599 183.0 95.664299 18.0 101.0243 56.0 109.029602 160.0 111.045197 999.0 113.024498 74.0 121.029503 217.0 123.045197 712.0 129.055801 95.0 137.024506 454.0 147.896896 18.0 147.906601 35.0 147.9151 62.0 147.925201 62.0 147.934296 41.0 147.942398 17.0 148.098206 18.0 155.029205 19.0 155.035004 401.0 161.045593 173.0 168.760498 23.0 173.045593 327.0 173.500702 36.0 175.0401 19.0 202.078796 943.0 202.089096 12.0 202.095901 227.0 202.100494 135.0 226.587906 19.0 231.067001 20.0 261.075287 19.0 273.098389 33.0 285.098114 64.0 293.067413 26.0 317.088196 111.0 355.103302 23.0 423.130005 936.0 579.171387 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329527 PEPMASS=303.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Methyl 3-hydroxybenzoate (delta mass: 152.0477 Da; putative annotation: ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040""; putative formula: C8H8O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329527 SCANS=7988 91.0187 44.0 107.050003 26.0 108.021004 13.0 109.029297 86.0 121.029297 35.0 123.044502 10.0 135.008606 58.0 136.052795 32.0 151.039795 999.0 151.046295 17.0 151.050003 13.0 153.055298 19.0 173.460693 21.0 201.055801 20.0 229.0504 46.0 241.050293 18.0 243.029694 14.0 244.074005 85.0 259.061493 26.0 259.097198 70.0 271.060913 12.0 287.057495 39.0 288.065002 60.0 303.088409 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329528 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Xylitol (delta mass: 144.0429 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A15M_Neg_MS2_rep2:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329528 SCANS=7989 59.013802 410.0 71.014 523.0 72.993301 143.0 73.029404 175.0 80.965401 263.0 83.014 98.0 85.029503 200.0 87.009102 151.0 89.024498 469.0 95.012901 58.0 96.960098 104.0 97.029602 106.0 99.008797 75.0 99.045197 85.0 101.024399 369.0 106.7948 65.0 109.029503 103.0 111.008797 354.0 111.044998 66.0 113.024399 197.0 119.328903 65.0 124.0401 77.0 126.056099 89.0 129.019699 139.0 136.076706 83.0 137.060699 74.0 137.717697 61.0 143.035095 225.0 147.088593 63.0 151.040298 89.0 156.029007 63.0 163.0616 471.0 168.888901 84.0 169.050995 89.0 207.114395 118.0 208.097198 78.0 231.050903 76.0 233.093903 83.0 251.061493 64.0 251.103897 342.0 263.077209 211.0 295.053986 459.0 295.099091 999.0 295.13089 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329529 PEPMASS=274.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 139.0273 Da; putative annotation: N/A; putative formula: C6H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:3707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329529 SCANS=7990 59.013401 13.0 66.033997 12.0 66.0345 16.0 66.035004 15.0 71.013 19.0 71.013496 21.0 71.014099 18.0 72.991501 31.0 72.992104 59.0 72.992699 83.0 72.993301 72.0 72.993896 42.0 72.994499 14.0 75.004601 17.0 75.005997 21.0 75.006599 53.0 75.007301 156.0 75.007896 295.0 75.008499 430.0 75.009102 393.0 75.009697 241.0 75.0103 99.0 75.011002 18.0 94.027496 20.0 94.028397 46.0 94.029297 74.0 94.030098 78.0 94.030998 50.0 94.031799 23.0 117.017601 14.0 117.018799 20.0 117.019997 20.0 117.021202 14.0 135.022903 16.0 135.024399 50.0 135.025894 172.0 135.027298 475.0 135.028793 802.0 135.030304 999.0 135.031799 748.0 135.033295 426.0 135.034805 132.0 135.036301 32.0 135.037796 13.0 135.039093 13.0 138.017807 14.0 138.019394 18.0 138.020905 17.0 151.942596 12.0 152.963699 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329530 PEPMASS=298.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 123.0682 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329530 SCANS=7991 59.013599 126.0 71.004204 62.0 74.266998 73.0 75.709801 95.0 77.644096 76.0 78.571297 73.0 85.029198 340.0 88.666603 78.0 92.363899 77.0 95.013496 114.0 97.170403 71.0 98.175102 70.0 99.008698 179.0 101.024399 590.0 103.003601 95.0 113.0243 999.0 117.0196 96.0 122.060898 546.0 128.591599 86.0 129.019394 103.0 129.601807 70.0 175.024597 212.0 238.313705 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329531 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 242.1521 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329531 SCANS=7992 50.943001 23.0 54.191101 32.0 57.014801 24.0 59.0135 102.0 63.1432 28.0 71.013702 79.0 72.005798 30.0 72.992897 58.0 75.008499 78.0 81.939301 33.0 85.029404 234.0 86.758904 30.0 89.0243 32.0 90.809502 28.0 94.2957 32.0 95.013901 71.0 99.008904 58.0 103.003502 122.0 113.024399 999.0 117.019203 35.0 128.653 34.0 129.018997 45.0 138.404495 36.0 157.014206 39.0 175.024704 419.0 193.034805 188.0 223.134399 32.0 241.144394 751.0 241.182098 94.0 417.212311 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329532 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.1735 Da; putative annotation: N/A; putative formula: C13H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329532 SCANS=7993 59.0135 105.0 59.3409 30.0 66.654503 32.0 69.315102 32.0 70.237602 33.0 71.013603 82.0 72.992996 42.0 75.008499 83.0 75.2435 34.0 85.024803 47.0 85.029404 350.0 87.008499 51.0 92.0634 69.0 95.013603 67.0 99.008797 104.0 103.003502 85.0 113.024399 999.0 117.019402 54.0 127.209702 40.0 129.019104 78.0 140.067001 34.0 142.772598 46.0 175.024307 272.0 180.159302 37.0 193.035202 155.0 215.071899 99.0 215.165298 928.0 255.2341 96.0 308.978302 59.0 323.962402 36.0 391.196899 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329533 PEPMASS=390.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.1604 Da; putative annotation: N/A; putative formula: C10H21N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329533 SCANS=7994 53.7752 27.0 53.8381 27.0 55.640202 32.0 55.802101 28.0 58.696899 30.0 59.0135 157.0 63.733101 33.0 69.9347 31.0 71.013702 118.0 72.992897 43.0 75.008499 102.0 76.271103 38.0 80.400497 43.0 85.029404 291.0 86.0327 95.0 95.013702 107.0 99.008499 85.0 103.003403 71.0 113.024399 999.0 113.0317 76.0 114.027603 409.0 114.858101 37.0 117.019096 72.0 129.019806 78.0 133.013199 42.0 162.022995 36.0 175.024597 238.0 175.741501 39.0 176.028 87.0 193.035095 155.0 194.038895 105.0 213.055801 357.0 213.149597 452.0 214.059097 653.0 214.153 668.0 243.9431 47.0 247.119904 43.0 315.163605 39.0 354.754913 35.0 367.537689 39.0 382.732697 36.0 390.186798 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329534 PEPMASS=273.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 80.1093 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_1:scan:4291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329534 SCANS=7995 59.012699 312.0 63.961399 388.0 71.012802 371.0 72.991898 675.0 73.028503 197.0 74.023804 306.0 75.007698 362.0 76.969299 418.0 79.956398 596.0 80.963997 207.0 85.028297 774.0 87.007599 810.0 88.039299 424.0 89.023102 479.0 92.9944 204.0 94.028503 366.0 98.023598 216.0 101.023499 298.0 103.002602 381.0 110.023598 162.0 112.039101 194.0 113.023399 999.0 124.039398 952.0 125.043098 266.0 127.049896 167.0 130.087204 147.0 131.033707 235.0 140.034698 205.0 142.086395 424.0 148.042007 155.0 162.022003 157.0 164.070999 285.0 165.074295 195.0 169.007507 464.0 172.096603 152.0 180.990601 167.0 182.091904 198.0 184.0242 318.0 186.076508 373.0 189.013901 335.0 193.033905 510.0 193.073593 147.0 213.123795 496.0 229.099594 257.0 232.983307 448.0 252.988495 298.0 272.124207 181.0 272.996002 262.0 273.027008 170.0 273.058807 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329535 PEPMASS=780.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 617.3591 Da; putative annotation: N/A; putative formula: C36H43N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329535 SCANS=7996 54.7743 19.0 58.004902 31.0 59.0126 210.0 71.012703 118.0 72.991798 24.0 73.028198 59.0 80.197304 15.0 85.028099 35.0 86.686203 15.0 89.023201 211.0 99.007698 33.0 101.0233 380.0 103.039001 218.0 113.023399 24.0 115.038696 19.0 119.034203 221.0 131.034103 33.0 143.034302 106.0 145.049805 72.0 161.0448 23.0 163.060501 999.0 178.225006 18.0 205.071198 178.0 247.082703 500.0 285.856689 16.0 307.10379 233.0 325.115509 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329536 PEPMASS=1358.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- (delta mass: 921.004 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329536 SCANS=7997 103.020897 16.0 108.019203 22.0 119.010002 52.0 121.027702 154.0 122.033401 17.0 131.086502 15.0 145.026901 19.0 147.007095 45.0 151.000793 16.0 159.081604 38.0 163.041901 15.0 163.076996 19.0 165.017807 221.0 166.025101 23.0 175.070908 18.0 181.957901 18.0 191.001404 80.0 201.057098 22.0 202.9823 20.0 218.028503 16.0 221.006805 15.0 228.142395 18.0 237.059097 19.0 245.157593 51.0 249.076508 14.0 261.090912 14.0 271.132111 237.0 275.0242 16.0 277.087494 25.0 279.102203 14.0 305.080292 64.0 306.095001 23.0 307.098114 16.0 308.104401 21.0 309.081604 18.0 329.136505 19.0 347.165192 24.0 350.080597 15.0 351.086487 29.0 357.172699 13.0 375.163086 198.0 376.167389 36.0 393.175598 68.0 419.150909 275.0 420.152588 37.0 421.230713 15.0 437.162598 999.0 438.171295 161.0 439.162994 25.0 479.069489 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329537 PEPMASS=1081.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 564.1843 Da; putative annotation: N/A; putative formula: C27H32O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3307:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329537 SCANS=7998 83.012604 29.0 122.040703 13.0 133.029999 15.0 151.076599 23.0 156.074203 12.0 160.182297 12.0 165.092606 15.0 171.684601 12.0 172.050201 14.0 172.766602 13.0 177.018204 33.0 177.059097 28.0 187.733505 15.0 193.007797 15.0 193.087799 213.0 194.091797 17.0 204.077896 14.0 205.042206 15.0 219.065094 93.0 220.083206 26.0 221.077805 21.0 240.585907 13.0 243.067596 30.0 247.060196 93.0 248.076294 13.0 249.322296 22.0 261.089996 16.0 262.080505 15.0 269.114685 22.0 283.135498 82.0 301.066803 23.0 311.131287 89.0 326.122711 21.0 327.123596 863.0 328.127014 21.0 337.108002 17.0 351.129791 52.0 355.120789 999.0 356.122986 121.0 357.121094 22.0 369.134796 57.0 381.116089 24.0 384.140594 12.0 393.132294 14.0 489.179108 178.0 490.186707 24.0 517.172791 304.0 518.180725 41.0 609.184326 44.0 610.197815 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329538 PEPMASS=1280.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chlorounguinol (delta mass: 921.005 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329538 SCANS=7999 138.998505 21.0 154.990402 11.0 157.007904 34.0 171.080795 12.0 182.9879 23.0 209.006195 19.0 209.062393 16.0 222.009598 11.0 237.086502 12.0 249.068604 15.0 255.101807 27.0 259.045593 10.0 260.022003 21.0 267.10199 31.0 272.062408 17.0 279.1073 44.0 287.084015 11.0 295.096588 42.0 299.047485 17.0 300.055695 57.0 301.062286 21.0 302.042206 19.0 303.0448 254.0 304.044891 62.0 315.082489 99.0 316.087311 15.0 323.09021 23.0 331.086212 12.0 359.070892 999.0 360.069214 55.0 361.071106 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329539 PEPMASS=1361.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside C (delta mass: 908.2813 Da; putative annotation: N/A; putative formula: C53H44N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3138:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329539 SCANS=8000 89.026299 24.0 99.008202 22.0 113.025101 100.0 117.021004 16.0 157.0112 11.0 168.357498 13.0 175.022095 90.0 186.031601 25.0 261.100006 11.0 275.076385 59.0 275.607697 13.0 276.074707 26.0 276.22641 13.0 277.087097 999.0 278.091888 83.0 280.156891 11.0 317.120514 10.0 377.110901 12.0 453.1185 914.0 454.121094 185.0 455.117401 21.0 847.497925 13.0 967.627625 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329540 PEPMASS=358.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.0649 Da; putative annotation: N/A; putative formula: C7H9N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329540 SCANS=8001 50.9701 16.0 51.750198 17.0 57.525501 16.0 61.745701 15.0 64.091797 15.0 71.013397 150.0 72.992401 38.0 75.008202 98.0 80.659698 17.0 85.028999 582.0 87.008202 83.0 88.039803 19.0 89.023598 61.0 95.013298 255.0 97.040199 110.0 99.008202 209.0 103.0028 68.0 103.042 44.0 104.049698 29.0 110.035103 67.0 111.008301 25.0 113.023804 999.0 115.0028 44.0 117.0187 80.0 126.030296 207.0 129.018204 69.0 144.378601 16.0 146.100998 17.0 148.776306 16.0 148.797104 17.0 148.809692 21.0 148.823898 16.0 157.013306 15.0 164.070602 16.0 173.570602 18.0 175.024002 165.0 178.668198 16.0 179.072906 32.0 180.080902 99.0 182.056305 214.0 195.248398 16.0 196.075806 44.0 202.074005 17.0 222.055405 19.0 224.070801 157.0 239.603104 16.0 260.388611 19.0 268.060089 54.0 292.129791 31.0 358.087799 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329541 PEPMASS=213.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S2-0803-NEG:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329541 SCANS=8002 42.0 59.0 67.035202 26.0 74.027397 28.0 82.034401 19.0 84.049797 136.0 86.026299 20.0 99.060501 32.0 101.076698 86.0 102.062897 22.0 109.0466 228.0 109.4561 22.0 127.057999 713.0 128.040298 211.0 144.612793 13.0 145.069397 999.0 145.104996 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329542 PEPMASS=862.551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 40:4 (delta mass: 67.9803 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_15.118:scan:2554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329542 SCANS=8003 196.036102 10.0 281.25119 11.0 283.264313 273.0 287.272491 22.0 331.264709 668.0 333.282288 16.0 480.30899 64.0 780.584595 13.0 794.572815 999.0 802.638977 43.0 862.556519 352.0 862.657715 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329543 PEPMASS=997.674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arjunic acid (delta mass: 510.3314 Da; putative annotation: N/A; putative formula: C28H50N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329543 SCANS=8004 147.921097 12.0 202.078796 169.0 202.101105 16.0 423.326996 19.0 425.342712 35.0 443.353088 34.0 457.332886 14.0 467.316986 30.0 469.332306 241.0 487.342804 999.0 997.669678 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329544 PEPMASS=747.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 598.2125 Da; putative annotation: N/A; putative formula: C26H46O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329544 SCANS=8005 52.127399 87.0 59.012798 718.0 71.012802 813.0 80.276901 90.0 85.028297 205.0 87.007599 126.0 89.0233 440.0 95.7341 110.0 101.023499 176.0 113.023399 999.0 127.348297 97.0 128.034302 216.0 131.033905 636.0 137.023804 118.0 149.044693 229.0 177.076599 252.0 191.055695 131.0 225.373596 107.0 245.067398 95.0 287.188599 103.0 291.110199 369.0 306.220886 103.0 309.119995 694.0 423.151001 235.0 441.162292 377.0 485.559113 107.0 613.315613 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329545 PEPMASS=381.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 202.0849 Da; putative annotation: N/A; putative formula: C10H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329545 SCANS=8006 59.012798 999.0 59.856602 95.0 61.987202 221.0 71.012703 589.0 73.028397 273.0 73.907997 90.0 77.188797 93.0 85.028198 266.0 87.0075 177.0 89.023399 858.0 101.023399 715.0 105.063004 100.0 113.0233 438.0 113.071503 104.0 114.055 365.0 119.033997 295.0 119.850502 114.0 120.221497 100.0 127.049896 123.0 128.0345 300.0 131.033707 236.0 141.018295 90.0 143.034393 118.0 149.7854 97.0 161.0439 245.0 180.065598 160.0 185.092194 141.0 221.542496 166.0 239.000504 98.0 249.096695 215.0 253.082993 382.0 306.192413 142.0 307.835114 99.0 341.69519 95.0 381.134613 317.0 381.177612 129.0 381.220795 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329546 PEPMASS=449.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 108.0207 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329546 SCANS=8007 50.1138 117.0 55.935699 114.0 59.012798 719.0 71.012703 574.0 82.686798 115.0 85.028702 241.0 89.023499 803.0 90.730301 132.0 101.023598 490.0 113.023804 320.0 114.055603 186.0 119.034203 266.0 125.023804 341.0 127.050499 472.0 128.034195 999.0 129.038696 210.0 146.044205 248.0 161.044998 207.0 165.948898 128.0 169.8479 138.0 207.125702 210.0 220.445496 318.0 221.067505 213.0 238.083099 267.0 245.113693 195.0 251.115601 196.0 264.098785 216.0 286.189087 591.0 297.699799 119.0 302.119598 123.0 317.130798 165.0 353.639587 123.0 358.208801 605.0 359.212189 409.0 395.382996 134.0 434.921997 139.0 449.252197 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329547 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 300.0612 Da; putative annotation: N/A; putative formula: C9H17O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329547 SCANS=8008 56.457699 49.0 59.012501 251.0 71.012398 280.0 73.028297 83.0 78.957603 73.0 83.609901 51.0 85.028198 204.0 89.023003 999.0 91.372299 57.0 97.028198 73.0 99.925003 67.0 101.023102 132.0 108.257797 49.0 113.023102 314.0 116.927002 112.0 119.034103 53.0 125.023201 83.0 131.033203 419.0 140.009796 70.0 149.044205 69.0 161.044403 233.0 169.012802 99.0 263.078186 75.0 269.066803 87.0 291.540009 58.0 323.097687 221.0 327.492096 60.0 335.0961 64.0 449.104095 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329548 PEPMASS=216.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_E1-E12_NEG:scan:4546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329548 SCANS=8009 55.7659 13.0 55.879398 15.0 59.1194 13.0 80.478302 14.0 81.045303 15.0 100.933601 73.0 116.045601 40.0 116.050003 999.0 117.053703 25.0 119.157799 14.0 133.186493 16.0 142.029205 229.0 143.037292 20.0 144.045593 95.0 148.066299 14.0 160.040604 60.0 173.516495 67.0 173.525894 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329549 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 146.0579 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run48:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329549 SCANS=8010 59.013802 163.0 63.1348 25.0 67.189796 21.0 71.013802 130.0 73.029503 30.0 79.606003 21.0 83.014 24.0 85.029602 41.0 87.008797 42.0 89.024399 435.0 99.045097 70.0 100.687798 23.0 101.024399 205.0 112.5243 24.0 113.024498 210.0 115.5868 29.0 119.035103 217.0 130.685303 24.0 131.035202 46.0 141.7323 28.0 143.035004 162.0 145.641403 26.0 149.045807 36.0 159.029999 88.0 161.038605 25.0 161.045593 628.0 173.5 68.0 179.056198 779.0 181.071899 65.0 189.077103 41.0 197.370102 25.0 202.078796 999.0 202.090393 11.0 202.095901 237.0 202.100601 142.0 202.1138 42.0 213.026001 38.0 249.098007 152.0 257.015503 111.0 261.099304 56.0 279.10849 553.0 325.113892 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329550 PEPMASS=1518.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00572 PE 34:3 (delta mass: 805.5646 Da; putative annotation: N/A; putative formula: C53H75NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-03:scan:3432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329550 SCANS=8011 105.6091 12.0 108.284203 13.0 121.540802 12.0 140.012207 47.0 162.569397 13.0 163.512894 14.0 196.038101 36.0 215.377808 19.0 215.397293 18.0 228.895401 13.0 249.786499 15.0 253.217499 394.0 255.2332 112.0 277.218109 100.0 279.233398 999.0 280.237213 41.0 281.249603 59.0 300.96051 15.0 301.218689 44.0 401.07489 13.0 450.260895 25.0 712.49353 878.0 713.48877 85.0 736.490295 63.0 737.490112 13.0 762.510925 96.0 1175.642822 15.0 1518.056152 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329551 PEPMASS=1572.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine (delta mass: 833.5943 Da; putative annotation: N/A; putative formula: C52H71N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:3512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329551 SCANS=8012 140.0121 39.0 196.038406 32.0 205.195908 14.0 255.233307 435.0 256.236603 19.0 259.243103 63.0 300.963898 22.0 303.233704 591.0 304.237213 31.0 452.27951 45.0 738.509399 999.0 739.512024 99.0 1572.101196 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329552 PEPMASS=363.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 182.0595 Da; putative annotation: N/A; putative formula: C10H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100726_neg:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329552 SCANS=8013 59.0103 12.0 59.0131 158.0 109.029404 53.0 109.065598 40.0 119.050201 49.0 121.029297 46.0 122.0373 19.0 135.045197 109.0 137.060806 316.0 181.050598 999.0 189.055298 12.0 255.150406 101.0 317.103699 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329553 PEPMASS=804.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.367 Da; putative annotation: N/A; putative formula: C35H55N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329553 SCANS=8014 59.012501 545.0 61.9869 60.0 65.401604 41.0 71.012497 625.0 73.028 118.0 75.789597 40.0 83.012497 50.0 85.027901 152.0 87.007202 129.0 89.023003 999.0 90.357697 42.0 91.801498 54.0 99.0075 67.0 101.023102 734.0 113.023003 421.0 118.923798 40.0 119.0336 476.0 121.604599 50.0 125.0233 138.0 141.588303 41.0 143.0336 110.0 150.547607 45.0 150.699493 55.0 161.044403 129.0 179.054993 214.0 221.066299 183.0 256.542603 47.0 300.485413 63.0 473.910889 51.0 736.649109 109.0 736.777283 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329554 PEPMASS=1003.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.2883 Da; putative annotation: N/A; putative formula: C41H46N8O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329554 SCANS=8015 71.012398 618.0 72.991699 38.0 73.028099 109.0 81.033096 17.0 83.012497 54.0 85.028099 206.0 87.007401 127.0 89.023003 999.0 91.796997 15.0 95.012497 68.0 97.028 73.0 99.007401 66.0 101.023003 864.0 111.007401 26.0 113.023003 707.0 115.038803 18.0 119.0336 484.0 125.023102 259.0 129.018005 15.0 131.033707 123.0 139.0392 22.0 141.018494 23.0 143.033707 185.0 149.044403 37.0 161.044403 287.0 167.034195 30.0 179.055099 481.0 185.044907 23.0 193.071198 67.0 203.054794 38.0 221.065994 565.0 245.0672 29.0 249.059998 16.0 263.077606 55.0 281.087311 15.0 323.097595 32.0 337.114288 21.0 355.12381 98.0 365.110291 21.0 383.119293 313.0 384.123993 16.0 407.1203 17.0 425.131287 20.0 499.167786 27.0 517.178894 81.0 545.172974 66.0 661.220886 21.0 679.228516 46.0 841.280518 15.0 1003.327576 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329555 PEPMASS=396.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 228.0751 Da; putative annotation: N/A; putative formula: C11H19O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329555 SCANS=8016 107.037201 40.0 107.037697 52.0 107.0383 40.0 108.044098 66.0 108.044601 154.0 108.045197 248.0 108.0457 275.0 108.046204 189.0 108.046799 99.0 121.052101 46.0 121.052803 80.0 121.053398 106.0 121.054001 83.0 121.054703 48.0 122.059402 105.0 122.059998 282.0 122.0606 474.0 122.061302 579.0 122.061897 427.0 122.062599 240.0 122.063202 74.0 138.054306 49.0 138.054993 96.0 138.055801 144.0 138.056595 137.0 138.057297 86.0 138.058105 39.0 150.052902 36.0 150.053802 131.0 150.054596 294.0 150.055496 470.0 150.056396 508.0 150.057297 344.0 150.058105 179.0 150.059006 52.0 153.043106 33.0 166.048798 33.0 166.049805 63.0 166.050797 92.0 166.051804 84.0 166.052795 52.0 168.0625 39.0 168.063599 141.0 168.064606 433.0 168.065598 754.0 168.066696 999.0 168.067703 797.0 168.068695 471.0 168.069794 167.0 168.070801 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329556 PEPMASS=289.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329556 SCANS=8017 69.034203 447.0 71.049896 801.0 71.060997 11.0 84.990501 122.0 107.050201 28.0 121.029404 416.0 134.037201 167.0 135.045197 11.0 141.053299 107.0 147.008698 104.0 149.097 292.0 165.018997 23.0 175.076401 13.0 177.091995 396.0 221.081802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329557 PEPMASS=756.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 577.5341 Da; putative annotation: N/A; putative formula: C39H67N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329557 SCANS=8018 59.012501 144.0 71.012604 109.0 89.017998 12.0 89.023201 250.0 101.023201 167.0 113.023499 81.0 119.033997 123.0 131.033905 28.0 143.034195 52.0 149.045105 14.0 161.045105 48.0 179.055405 109.0 253.093399 14.0 255.232697 155.0 256.236511 85.0 281.246887 198.0 282.250305 130.0 313.274109 25.0 576.535278 240.0 594.547607 37.0 704.560181 118.0 706.571289 46.0 756.595825 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329558 PEPMASS=842.703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 663.6466 Da; putative annotation: N/A; putative formula: C42H85N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329558 SCANS=8019 59.012501 228.0 71.012497 134.0 87.007599 16.0 89.023102 447.0 101.023201 246.0 113.023399 118.0 119.033897 230.0 131.034195 31.0 143.034195 74.0 149.044693 16.0 161.044693 65.0 179.055405 239.0 281.247192 111.0 337.30899 15.0 353.341614 16.0 397.367798 16.0 417.243103 15.0 473.305908 47.0 491.314392 16.0 662.644409 269.0 680.658325 38.0 755.557922 151.0 784.628906 34.0 796.653687 12.0 842.710388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329559 PEPMASS=390.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 62.9957 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329559 SCANS=8020 56.697399 33.0 58.496101 38.0 59.570999 37.0 60.831402 37.0 61.986099 39.0 61.987701 889.0 75.242798 37.0 83.049797 124.0 88.556801 39.0 91.914101 42.0 97.585999 36.0 102.0261 37.0 109.029404 115.0 114.008499 42.0 117.3974 38.0 121.029404 164.0 122.7519 43.0 125.024498 55.0 151.003494 44.0 165.128296 145.0 169.014297 93.0 183.138702 402.0 184.1427 109.0 188.076202 41.0 205.086899 774.0 205.096207 64.0 206.090195 91.0 227.128693 338.0 228.132202 78.0 250.417099 42.0 300.998413 50.0 322.980499 66.0 327.123413 999.0 328.126892 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329560 PEPMASS=622.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-oleoyl-D-erythro-sphingosine (delta mass: 60.0757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N5:scan:16383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329560 SCANS=8021 59.013302 407.0 59.018799 26.0 237.220398 264.0 237.223495 206.0 237.229797 59.0 263.237793 347.0 263.251007 36.0 263.254303 28.0 266.246002 33.0 266.249298 35.0 268.260986 36.0 268.264313 49.0 268.269287 32.0 280.262604 216.0 280.272888 54.0 281.245697 158.0 281.250793 132.0 306.277496 821.0 306.291809 67.0 306.29541 30.0 322.273499 136.0 322.288208 25.0 514.49823 102.0 530.490173 120.0 530.499573 84.0 530.511414 30.0 532.508484 215.0 532.531982 24.0 562.504211 24.0 562.518677 999.0 562.545288 27.0 563.518616 79.0 563.523376 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329561 PEPMASS=480.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 305.1998 Da; putative annotation: N/A; putative formula: C19H23N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_6NEG:scan:5470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329561 SCANS=8022 61.988201 51.0 64.388397 25.0 67.057999 24.0 71.013496 82.0 71.479103 28.0 75.008499 96.0 84.2043 29.0 85.029503 521.0 85.701698 27.0 87.008598 66.0 92.9702 24.0 95.013802 212.0 96.009697 27.0 96.9599 45.0 97.794899 31.0 99.008797 166.0 103.0037 56.0 109.439003 28.0 113.024399 999.0 115.003502 36.0 117.019096 43.0 117.528198 25.0 124.1595 28.0 128.424194 25.0 129.019104 62.0 136.076294 26.0 153.544098 24.0 160.594299 27.0 168.131805 28.0 168.139496 520.0 175.024994 224.0 180.545303 26.0 182.759293 28.0 192.235199 25.0 217.667999 24.0 229.098007 33.0 257.129913 52.0 304.191986 92.0 364.166504 90.0 367.160187 29.0 368.162903 95.0 374.187592 80.0 418.177795 58.0 421.164001 45.0 430.02359 27.0 436.188202 221.0 480.178589 155.0 480.2258 580.0 480.2677 37.0 480.290192 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329562 PEPMASS=538.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 359.2672 Da; putative annotation: N/A; putative formula: C19H37NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098479_n:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329562 SCANS=8023 53.1008 206.0 53.431599 232.0 59.012402 999.0 63.695202 207.0 65.847 246.0 67.9916 275.0 71.012299 932.0 74.069504 253.0 85.028 375.0 89.023003 830.0 91.899597 246.0 101.023102 935.0 113.023201 379.0 119.033501 353.0 125.095802 386.0 129.090698 301.0 143.107193 290.0 151.677002 232.0 161.044098 560.0 192.024399 281.0 201.111099 352.0 209.737305 256.0 226.875305 267.0 272.015686 261.0 298.240509 383.0 317.42511 316.0 322.32309 279.0 330.265503 846.0 413.286285 306.0 480.062805 325.0 492.319305 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329563 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 398.2085 Da; putative annotation: N/A; putative formula: C16H34N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329563 SCANS=8024 53.233299 43.0 55.382401 42.0 57.034599 999.0 59.013901 909.0 59.464001 44.0 71.013802 529.0 73.029503 241.0 76.802299 51.0 83.013802 109.0 85.029404 203.0 87.547997 70.0 88.740898 51.0 89.024498 195.0 101.0243 321.0 113.024597 196.0 127.991898 54.0 149.045593 55.0 161.0457 277.0 163.076401 546.0 194.598999 51.0 207.139099 139.0 212.327606 71.0 233.117905 81.0 250.011902 72.0 310.977295 70.0 350.315887 62.0 399.239899 336.0 526.987122 61.0 531.281677 159.0 548.520813 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329564 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D9_498:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329564 SCANS=8025 51.730598 34.0 52.8153 34.0 57.033699 123.0 65.002403 90.0 69.1894 36.0 69.581497 45.0 72.220497 45.0 72.2854 40.0 81.034103 64.0 83.013397 199.0 95.145203 40.0 105.706398 41.0 107.013901 98.0 109.211197 41.0 125.0243 463.0 138.128693 45.0 151.003494 505.0 169.014099 359.0 175.003906 78.0 193.013504 85.0 331.066986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329565 PEPMASS=989.822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 324.6073 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_33_P-SW-Pt-Inc_3__263:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329565 SCANS=8026 71.013496 176.0 85.029503 167.0 87.008698 18.0 89.024399 146.0 95.013901 137.0 99.008598 15.0 101.0243 42.0 112.016403 10.0 113.024696 999.0 114.028 37.0 119.035202 56.0 125.0242 17.0 131.0354 18.0 143.0354 60.0 161.045807 491.0 162.049103 20.0 179.056305 219.0 180.060196 12.0 271.732391 12.0 323.100586 12.0 341.068695 17.0 341.109314 290.0 342.111511 18.0 503.162994 166.0 504.167206 20.0 572.190918 10.0 665.216675 295.0 666.216125 49.0 730.257812 10.0 827.268616 454.0 828.269287 97.0 942.880798 11.0 989.321716 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329566 PEPMASS=206.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.0024 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329566 SCANS=8027 58.026001 43.0 60.085602 17.0 70.025597 25.0 73.295898 15.0 76.355499 15.0 77.450203 17.0 91.0504 29.0 92.990402 25.0 99.7687 19.0 101.919601 32.0 107.044701 28.0 122.084801 19.0 130.481995 19.0 135.038803 999.0 147.038406 24.0 149.061295 22.0 163.106003 18.0 164.064697 236.0 206.074005 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329567 PEPMASS=387.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 2.0201 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_45:scan:21062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329567 SCANS=8028 113.026299 99.0 123.615601 90.0 161.0448 702.0 161.050797 693.0 179.057693 333.0 229.067001 441.0 341.108185 414.0 341.111115 360.0 341.111115 693.0 341.111115 927.0 341.114105 639.0 341.114105 999.0 341.199188 90.0 342.11261 729.0 373.131805 90.0 385.09259 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329568 PEPMASS=434.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 224.0577 Da; putative annotation: N/A; putative formula: C7H9N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329568 SCANS=8029 61.987801 28.0 87.011902 49.0 123.0298 49.0 130.0867 478.0 161.047104 133.0 166.123505 23.0 174.093201 92.0 192.101303 605.0 200.128998 999.0 210.113098 799.0 254.104401 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329569 PEPMASS=409.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 234.8968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329569 SCANS=8030 57.033199 16.0 59.012402 138.0 61.9869 181.0 71.012398 39.0 72.991798 16.0 74.023201 18.0 75.007301 75.0 78.957703 18.0 85.027901 283.0 85.041298 13.0 85.755898 13.0 86.030998 54.0 87.0075 18.0 89.023003 24.0 95.012299 112.0 96.015404 17.0 99.007004 96.0 99.924301 22.0 100.010902 15.0 103.002197 73.0 110.939201 70.0 112.936401 169.0 113.022697 999.0 113.939598 13.0 114.0261 225.0 114.933197 56.0 115.0019 16.0 117.017502 44.0 119.945503 40.0 129.018005 37.0 134.045807 16.0 152.994507 30.0 157.012405 19.0 175.023102 338.0 176.026306 99.0 222.439804 18.0 257.946411 21.0 276.06781 21.0 286.970703 99.0 288.968201 235.0 289.971313 123.0 290.964386 65.0 291.967987 63.0 324.945404 395.0 326.943604 76.0 327.945709 289.0 328.940186 58.0 409.86261 68.0 409.923401 271.0 410.137512 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329570 PEPMASS=448.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 179.053 Da; putative annotation: N/A; putative formula: C6H14NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329570 SCANS=8031 57.033001 32.0 59.012402 179.0 59.015701 10.0 71.012299 50.0 72.991501 19.0 73.027802 12.0 75.007202 127.0 78.957497 39.0 85.027901 303.0 87.007202 52.0 89.022903 29.0 93.032898 208.0 95.0121 120.0 96.968002 14.0 99.007004 147.0 103.001999 67.0 113.022697 999.0 115.0019 29.0 117.017601 87.0 129.0177 49.0 156.064804 146.0 157.012207 35.0 175.022903 234.0 203.0 18.0 209.958405 20.0 220.874405 11.0 224.982498 60.0 251.054703 20.0 252.977203 21.0 268.973297 100.0 269.064789 807.0 270.068512 20.0 372.069 15.0 448.1203 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329571 PEPMASS=1172.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 387.169 Da; putative annotation: N/A; putative formula: C22H29NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329571 SCANS=8032 133.0289 47.0 135.044601 28.0 161.023804 416.0 173.541702 62.0 179.034607 15.0 325.131409 13.0 340.154785 17.0 459.147797 11.0 461.166687 15.0 477.159088 18.0 623.217529 209.0 785.248474 999.0 786.252014 97.0 1126.410522 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329572 PEPMASS=772.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 432.1278 Da; putative annotation: N/A; putative formula: C19H28O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329572 SCANS=8033 164.046707 13.0 173.533005 96.0 173.552307 56.0 190.026505 34.0 205.049698 244.0 206.053604 13.0 223.059799 58.0 247.060898 14.0 265.070312 12.0 310.107208 83.0 325.130493 374.0 326.134613 39.0 340.153809 999.0 341.156586 45.0 385.112396 214.0 386.110992 16.0 386.159912 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329573 PEPMASS=326.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 1.7115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:Neg_6-mix_start-2:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329573 SCANS=8034 79.953003 13.0 102.947998 45.0 119.0494 12.0 146.937897 33.0 170.003799 12.0 183.011597 501.0 184.018005 81.0 185.007507 24.0 190.928406 18.0 197.027405 26.0 216.009598 11.0 325.184509 999.0 326.187805 260.0 327.1828 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329574 PEPMASS=231.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceglutamide - 40.0 eV (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:3752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329574 SCANS=8035 58.028 96.0 58.0284 321.0 58.028801 581.0 58.029301 801.0 58.029701 668.0 58.030102 399.0 58.030499 149.0 84.045197 83.0 101.071999 77.0 110.0243 80.0 110.025398 85.0 125.069298 197.0 125.070602 342.0 125.071999 439.0 125.073303 333.0 125.0746 190.0 127.047798 137.0 127.049103 303.0 127.050499 485.0 127.051804 496.0 127.0532 321.0 127.054604 155.0 128.032898 77.0 128.034195 168.0 128.035599 244.0 128.037003 199.0 128.0383 115.0 143.082703 86.0 145.057098 138.0 145.058701 448.0 145.060394 776.0 145.061996 999.0 145.063705 766.0 145.065399 445.0 145.067001 145.0 169.061005 99.0 169.063095 101.0 187.068893 134.0 187.071304 227.0 187.0737 249.0 187.076096 166.0 231.063705 83.0 231.067001 115.0 231.070297 116.0 231.0737 88.0 231.093704 144.0 231.097 244.0 231.100296 281.0 231.103699 199.0 231.106995 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329575 PEPMASS=873.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 568.2117 Da; putative annotation: N/A; putative formula: C28H28N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_RA9_01_2971:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329575 SCANS=8036 94.171997 17.0 102.659103 26.0 106.125504 21.0 134.035904 145.0 135.036194 34.0 149.059998 391.0 150.033707 66.0 160.053604 79.0 161.064407 118.0 162.071594 25.0 164.048996 51.0 175.028 43.0 175.072006 26.0 176.044296 31.0 178.057907 45.0 204.066696 30.0 205.037399 12.0 265.675201 10.0 289.120209 199.0 290.126801 298.0 291.130096 53.0 300.558899 13.0 303.368805 25.0 304.582092 30.0 305.149811 999.0 305.595886 22.0 306.158112 75.0 306.403198 16.0 307.154297 36.0 329.141998 846.0 359.150909 240.0 360.163391 75.0 401.159088 21.0 521.218628 90.0 521.270813 66.0 546.233215 15.0 664.121094 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329576 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_R:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329576 SCANS=8037 55.018101 12.0 57.033901 66.0 59.013199 422.0 68.997597 12.0 69.033997 18.0 71.013298 277.0 72.992599 43.0 73.0289 38.0 75.008202 179.0 83.013496 20.0 85.029099 726.0 86.032204 14.0 87.0084 133.0 89.024002 82.0 95.013603 244.0 96.959801 187.0 97.029198 132.0 98.955704 11.0 99.008499 294.0 101.024002 18.0 103.003502 97.0 111.008698 21.0 113.024399 999.0 114.027496 30.0 115.0037 60.0 117.019302 133.0 123.008797 13.0 125.024399 734.0 126.027802 20.0 129.019302 95.0 137.024307 13.0 138.032806 24.0 145.014404 11.0 157.014603 19.0 175.024902 89.0 240.135696 12.0 254.856705 67.0 301.05661 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329577 PEPMASS=485.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 144.2771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329577 SCANS=8038 59.012699 186.0 71.012703 185.0 73.028397 29.0 83.012604 54.0 85.028397 23.0 87.007599 395.0 89.0233 240.0 95.012802 17.0 97.028603 11.0 99.007797 11.0 101.0233 217.0 113.023201 329.0 115.038902 16.0 115.075302 999.0 119.033897 101.0 125.023399 29.0 129.018204 26.0 129.091003 500.0 131.033798 30.0 139.075302 93.0 141.018204 38.0 143.033905 112.0 157.085999 181.0 159.028595 11.0 161.044495 209.0 169.086502 12.0 179.055298 145.0 187.096802 34.0 205.107193 52.0 217.107498 59.0 259.117798 12.0 277.129089 27.0 303.509796 30.0 323.097687 398.0 341.073395 11.0 341.108093 788.0 439.181213 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329578 PEPMASS=925.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 584.2688 Da; putative annotation: N/A; putative formula: C39H32N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329578 SCANS=8039 71.012802 86.0 83.012802 33.0 85.028397 17.0 87.007698 160.0 89.0233 154.0 101.0233 99.0 113.023201 167.0 115.075302 439.0 119.033997 72.0 129.018494 11.0 129.091003 171.0 131.034103 20.0 139.075195 38.0 141.018204 19.0 143.033905 71.0 157.0858 55.0 161.044495 101.0 179.055206 144.0 205.106995 15.0 217.107605 26.0 277.129089 19.0 303.503601 24.0 323.097595 254.0 341.108002 999.0 439.181213 964.0 485.188507 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329579 PEPMASS=443.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 234.0643 Da; putative annotation: N/A; putative formula: C11H10N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329579 SCANS=8040 57.0336 75.0 59.012798 48.0 85.028503 999.0 87.007896 10.0 101.023598 14.0 103.0028 17.0 111.008102 11.0 115.002602 16.0 129.018402 121.0 147.029007 208.0 173.008301 17.0 191.019104 560.0 251.067307 12.0 443.095215 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329580 PEPMASS=447.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.1776 Da; putative annotation: N/A; putative formula: C15H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:5591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329580 SCANS=8041 59.012901 145.0 61.904202 32.0 63.273899 40.0 65.087502 38.0 71.012802 443.0 73.028503 153.0 83.012802 47.0 85.028503 128.0 86.541702 36.0 89.023399 81.0 101.0233 430.0 113.023399 311.0 143.033798 41.0 159.029205 81.0 161.044601 614.0 178.156494 35.0 193.556107 41.0 197.373993 38.0 201.745499 38.0 220.9505 61.0 244.078705 35.0 250.912796 38.0 284.032288 254.0 285.040314 165.0 315.180786 999.0 377.301605 37.0 447.09201 118.0 447.223114 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329581 PEPMASS=340.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 165.0425 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329581 SCANS=8042 57.034199 18.0 59.010899 10.0 59.013599 129.0 71.013702 54.0 72.992897 14.0 73.029198 10.0 75.008698 96.0 85.0242 11.0 85.029404 299.0 87.008698 46.0 89.024399 27.0 95.013802 112.0 99.008698 139.0 103.0037 85.0 113.024399 999.0 115.003601 30.0 117.019402 94.0 129.019302 69.0 135.032593 11.0 136.040497 31.0 157.014206 24.0 164.035294 497.0 175.024597 199.0 188.002304 16.0 250.071899 13.0 322.057495 15.0 340.067291 199.0 340.105591 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329582 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329582 SCANS=8043 51.788101 69.0 57.0345 77.0 59.0135 200.0 59.921001 85.0 60.303799 72.0 67.734398 84.0 71.013603 101.0 74.470596 69.0 79.592003 76.0 83.176102 76.0 83.801399 74.0 85.029198 441.0 95.013603 136.0 101.0243 380.0 113.024498 999.0 118.32 96.0 135.0811 184.0 137.097198 482.0 137.477798 88.0 175.024796 196.0 181.086807 803.0 209.154999 130.0 249.565903 96.0 255.162399 120.0 357.19101 272.0 357.229797 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329583 PEPMASS=869.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 662.4401 Da; putative annotation: N/A; putative formula: C39H66O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329583 SCANS=8044 87.007202 86.0 93.033096 470.0 93.6259 10.0 135.0439 588.0 137.023193 999.0 163.039001 62.0 179.034103 529.0 207.029205 249.0 237.662994 14.0 797.345093 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329584 PEPMASS=927.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 586.3883 Da; putative annotation: N/A; putative formula: C36H50N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329584 SCANS=8045 59.012501 446.0 66.993698 109.0 71.012497 506.0 72.951797 118.0 87.9058 119.0 89.022903 446.0 90.853897 143.0 101.023102 578.0 113.023003 999.0 119.033798 392.0 131.033997 267.0 143.033798 353.0 144.152206 138.0 161.044601 538.0 179.054993 857.0 194.841095 130.0 221.066193 406.0 263.077087 265.0 315.955811 172.0 324.036499 135.0 330.714813 163.0 346.662415 127.0 392.625305 142.0 603.388306 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329585 PEPMASS=927.678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 748.6222 Da; putative annotation: N/A; putative formula: C46H84O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:3993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329585 SCANS=8046 57.033199 15.0 58.004601 16.0 59.012501 876.0 59.062 10.0 69.004402 11.0 71.012398 535.0 72.991699 30.0 73.028 14.0 78.204498 11.0 79.156197 11.0 83.012497 34.0 85.028198 39.0 87.0075 34.0 89.023102 999.0 91.863602 27.0 91.868797 15.0 101.023102 918.0 112.9842 27.0 113.023201 245.0 119.033798 841.0 131.033798 69.0 131.113998 11.0 143.033905 70.0 149.044907 30.0 157.871002 13.0 161.044601 46.0 179.055206 211.0 408.073914 14.0 643.625793 16.0 718.713684 15.0 881.677917 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329586 PEPMASS=529.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 354.2053 Da; putative annotation: N/A; putative formula: C20H34OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329586 SCANS=8047 57.0331 137.0 58.805 43.0 59.012501 535.0 63.912102 32.0 71.012299 407.0 72.991699 64.0 73.028099 33.0 74.470802 31.0 75.007301 324.0 83.457199 32.0 85.028 962.0 85.033096 57.0 87.007401 260.0 89.022797 183.0 91.793098 46.0 92.522003 38.0 95.012398 299.0 99.007301 427.0 103.002197 129.0 112.907898 33.0 113.023003 999.0 115.002296 123.0 117.017998 180.0 121.028099 69.0 129.018097 131.0 135.0439 174.0 149.365707 39.0 155.106506 71.0 157.012497 36.0 157.086105 88.0 163.074799 52.0 165.054398 112.0 173.579498 49.0 175.023605 163.0 272.439789 37.0 277.181213 61.0 285.151306 90.0 303.160309 718.0 321.170197 717.0 331.676086 37.0 337.071289 36.0 353.196411 564.0 405.077789 59.0 409.506012 43.0 477.095612 65.0 488.6409 44.0 509.533691 38.0 516.909485 38.0 529.134827 208.0 529.229614 840.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329587 PEPMASS=832.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040"" (delta mass: 223.0486 Da; putative annotation: N/A; putative formula: C11H13NS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:6500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329587 SCANS=8048 67.685303 35.0 92.048798 30.0 92.187401 14.0 92.192902 16.0 96.958397 16.0 134.059601 18.0 136.038895 349.0 151.002197 52.0 178.049606 73.0 178.997101 39.0 209.0289 19.0 222.039993 22.0 255.028305 36.0 271.025391 72.0 272.030701 11.0 291.126404 13.0 300.027313 999.0 300.984406 11.0 301.035187 463.0 343.047302 12.0 609.146423 859.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329588 PEPMASS=286.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 123.9472 Da; putative annotation: N/A; putative formula: C2H4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0017_MX746106_negBA_53-053:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329588 SCANS=8049 118.028099 21.0 119.050797 20.0 120.0429 22.0 132.044403 16.0 134.059906 32.0 144.044205 33.0 147.031998 97.0 160.039993 82.0 161.563004 11.0 162.056396 999.0 163.057907 17.0 188.035706 47.0 206.044907 300.0 286.002808 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329589 PEPMASS=333.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 141.0792 Da; putative annotation: N/A; putative formula: C7H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_2:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329589 SCANS=8050 80.049004 94.0 80.963501 20.0 82.028198 11.0 96.958504 26.0 104.049004 16.0 108.0439 20.0 122.059601 184.0 132.044098 63.0 138.055298 11.0 140.033905 17.0 148.039001 396.0 150.054703 133.0 164.034103 11.0 166.0495 16.0 176.034103 85.0 192.029297 999.0 194.044907 213.0 245.115494 18.0 261.124207 13.0 271.107391 23.0 289.109192 25.0 289.145691 12.0 315.094086 11.0 333.103394 91.0 333.138214 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329590 PEPMASS=321.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 129.9577 Da; putative annotation: N/A; putative formula: C2H-1N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329590 SCANS=8051 50.932598 12.0 56.209301 13.0 59.012402 19.0 62.579102 14.0 68.097702 16.0 69.461403 13.0 71.012497 21.0 78.3964 15.0 85.028 134.0 87.007301 69.0 92.179199 33.0 93.033302 56.0 111.043404 33.0 115.140404 15.0 118.965103 45.0 127.038803 35.0 142.964996 108.0 144.981506 20.0 160.975601 49.0 168.980896 23.0 170.960297 190.0 185.012497 27.0 186.992203 22.0 188.970901 271.0 191.042297 20.0 191.055298 681.0 191.072906 20.0 192.058395 87.0 195.050095 23.0 196.9758 69.0 198.956207 19.0 202.987106 44.0 210.992493 20.0 213.511398 15.0 237.061996 17.0 256.996094 22.0 275.008606 999.0 276.012909 67.0 293.019501 18.0 321.014099 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329591 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 282.0329 Da; putative annotation: N/A; putative formula: C20H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329591 SCANS=8052 53.856602 19.0 57.033401 26.0 58.1991 19.0 59.012402 34.0 61.9869 187.0 71.012398 50.0 72.591103 23.0 72.991699 22.0 75.007301 364.0 85.028099 96.0 87.007301 99.0 89.023003 22.0 99.0075 42.0 103.185204 24.0 105.018204 30.0 129.018204 176.0 131.846497 24.0 135.029007 52.0 151.603897 25.0 159.029297 32.0 161.262497 25.0 165.039398 49.0 191.039597 24.0 191.055298 865.0 191.073105 24.0 192.058899 59.0 195.034698 20.0 195.050201 999.0 196.053696 43.0 200.296906 24.0 212.168396 22.0 213.874603 25.0 224.6577 21.0 227.133301 22.0 308.266388 25.0 335.195892 25.0 409.096313 762.0 410.100311 110.0 472.305298 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329592 PEPMASS=183.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 2.0664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:20110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329592 SCANS=8053 58.8694 27.0 59.012402 337.0 60.0158 62.0 61.987 433.0 68.994301 116.0 69.033203 32.0 70.554199 26.0 71.012398 440.0 72.0158 126.0 73.028099 141.0 76.622101 34.0 83.012497 45.0 83.023499 66.0 85.028297 83.0 87.007599 29.0 89.023102 411.0 89.157799 29.0 90.026497 116.0 92.180801 31.0 94.915802 46.0 96.958702 407.0 101.023102 391.0 102.026497 120.0 112.984596 191.0 113.987701 121.0 114.988899 63.0 115.038597 35.0 119.0336 66.0 123.0075 48.0 125.906197 30.0 131.034103 40.0 138.963501 33.0 139.076996 37.0 144.0271 55.0 153.921707 182.0 154.949493 64.0 155.9189 54.0 163.059799 42.0 181.071106 499.0 182.073898 253.0 183.003906 262.0 183.075195 99.0 183.138306 999.0 183.163193 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329593 PEPMASS=350.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 157.0513 Da; putative annotation: N/A; putative formula: C4H8N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329593 SCANS=8054 50.5588 15.0 52.380402 14.0 55.017502 25.0 57.033298 118.0 59.012501 448.0 67.0177 20.0 67.349899 16.0 68.996696 16.0 69.033096 19.0 71.012398 645.0 71.016403 33.0 72.9916 474.0 73.028 102.0 74.938698 14.0 75.007401 62.0 75.194603 14.0 83.012398 50.0 84.020203 23.0 85.028 981.0 86.4589 16.0 87.007301 78.0 89.022903 227.0 95.012299 220.0 99.007301 120.0 101.022797 110.0 103.002403 134.0 111.007797 17.0 113.023003 999.0 115.002403 114.0 117.018097 37.0 118.162598 17.0 129.018097 49.0 130.064804 160.0 131.033798 55.0 133.012695 124.0 155.377701 17.0 174.055206 177.0 175.023697 85.0 193.0345 204.0 248.358994 16.0 288.454712 20.0 350.085999 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329594 PEPMASS=674.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.8512 Da; putative annotation: N/A; putative formula: C5H8O19S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329594 SCANS=8055 57.033001 28.0 59.012402 136.0 71.012299 44.0 72.991501 14.0 73.027702 10.0 75.007202 70.0 85.027901 316.0 87.007202 26.0 89.022499 16.0 95.012199 126.0 99.007004 102.0 103.001999 67.0 110.9394 63.0 112.936302 175.0 113.022697 999.0 114.025803 29.0 114.933296 44.0 115.0019 22.0 115.027397 16.0 117.0177 45.0 129.017807 34.0 157.012604 29.0 175.022995 351.0 176.026505 11.0 286.971497 82.0 288.968292 244.0 290.965302 91.0 322.94809 31.0 324.945099 263.0 326.9422 274.0 328.939301 30.0 384.900513 12.0 674.877075 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329595 PEPMASS=867.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kipukasin I (delta mass: 460.1746 Da; putative annotation: N/A; putative formula: C25H24N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329595 SCANS=8056 111.0205 983.0 122.037804 158.0 137.061295 428.0 138.064804 16.0 151.042099 13.0 152.035004 29.0 154.029694 12.0 181.050705 999.0 182.052994 41.0 225.054504 44.0 243.063599 45.0 295.082886 12.0 364.104004 18.0 407.111511 532.0 408.116913 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329596 PEPMASS=561.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 412.2452 Da; putative annotation: N/A; putative formula: C26H38P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329596 SCANS=8057 52.556198 53.0 55.958302 53.0 57.0345 76.0 59.013901 999.0 59.1366 59.0 61.953701 55.0 71.013802 684.0 73.029404 269.0 76.158997 57.0 83.013802 75.0 83.262703 67.0 85.029602 230.0 88.043404 69.0 89.024399 333.0 91.457703 85.0 91.462502 136.0 95.0019 69.0 99.008904 232.0 101.024399 495.0 111.689102 65.0 113.024498 220.0 119.034897 105.0 125.4814 70.0 131.035294 148.0 149.046005 252.0 159.846497 72.0 161.045502 197.0 163.901794 76.0 184.050797 78.0 191.056396 113.0 200.842804 74.0 206.814407 77.0 261.069794 86.0 365.446808 83.0 383.243805 436.0 456.832001 83.0 515.28717 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329597 PEPMASS=391.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 55.9844 Da; putative annotation: N/A; putative formula: CN2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_8_9:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329597 SCANS=8058 109.065804 14.0 113.097198 27.0 137.097305 28.0 191.144501 52.0 209.118698 28.0 219.175903 32.0 221.118896 33.0 223.134399 33.0 235.134399 310.0 237.140503 15.0 273.223114 231.0 275.229614 13.0 317.212891 999.0 319.218994 93.0 335.223602 171.0 337.230011 17.0 353.234192 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329598 PEPMASS=477.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 150.1983 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:13509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329598 SCANS=8059 53.955898 34.0 59.0131 37.0 61.987598 50.0 71.013199 35.0 78.958504 59.0 83.049698 249.0 91.912697 85.0 91.915398 35.0 103.774002 38.0 109.029198 75.0 112.883698 36.0 114.300499 37.0 121.029297 331.0 137.024506 55.0 142.547806 38.0 144.137497 36.0 144.385498 40.0 144.558594 37.0 147.045105 117.0 155.035095 44.0 156.542694 34.0 169.014206 133.0 178.998093 53.0 179.071503 74.0 196.037994 83.0 200.455994 41.0 205.086899 768.0 206.0905 98.0 212.109802 40.0 216.999695 41.0 217.220993 35.0 234.390106 38.0 255.232498 35.0 279.232788 549.0 280.235901 222.0 281.239197 42.0 285.53949 39.0 301.035797 165.0 302.037903 66.0 327.12381 999.0 327.142487 64.0 328.126587 244.0 399.290497 77.0 415.322388 153.0 430.303802 145.0 433.332306 56.0 462.93161 41.0 473.777496 42.0 477.174896 57.0 477.321503 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329599 PEPMASS=723.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 570.2161 Da; putative annotation: N/A; putative formula: C23H38O16)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329599 SCANS=8060 57.033901 10.0 68.997704 23.0 69.033997 17.0 71.013397 83.0 73.028999 22.0 81.034401 18.0 83.013603 24.0 85.029198 91.0 87.008499 34.0 95.013702 99.0 99.008797 49.0 101.024498 29.0 108.021698 434.0 109.029503 379.0 111.008797 75.0 113.024498 18.0 123.008797 82.0 129.019501 27.0 137.0242 11.0 152.011505 501.0 153.019394 999.0 159.029907 20.0 313.056488 929.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329600 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run886:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329600 SCANS=8061 71.013802 32.0 73.029404 64.0 85.029503 18.0 89.024399 106.0 101.024399 298.0 103.0401 123.0 115.040199 47.0 119.035004 69.0 125.024498 12.0 127.0401 15.0 131.035095 49.0 137.024506 11.0 143.035004 88.0 145.050705 53.0 163.061203 999.0 163.069702 16.0 163.073593 20.0 164.047897 23.0 179.071503 18.0 202.078796 92.0 202.095901 23.0 202.100601 12.0 205.071793 174.0 208.037903 12.0 223.061295 127.0 235.082397 25.0 265.092987 160.0 295.103912 11.0 307.10379 30.0 325.114288 195.0 385.114197 60.0 385.213501 16.0 431.156006 872.0 431.187897 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329601 PEPMASS=759.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 584.4109 Da; putative annotation: N/A; putative formula: C23H44N20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329601 SCANS=8062 57.033001 18.0 59.012402 123.0 71.012497 82.0 72.991699 37.0 75.007401 139.0 84.379997 21.0 84.385201 44.0 85.027802 231.0 87.007698 69.0 89.0233 11.0 92.6567 51.0 92.663498 42.0 95.012802 72.0 97.028198 15.0 99.008003 103.0 103.002296 84.0 113.023201 939.0 115.001999 23.0 117.017799 79.0 125.014503 11.0 125.023804 348.0 129.017593 55.0 157.012894 48.0 163.038193 15.0 175.023697 249.0 217.450104 11.0 231.051498 16.0 237.075806 14.0 249.061203 41.0 283.048798 13.0 301.05899 874.0 314.042908 18.0 329.067596 88.0 454.004608 12.0 485.327209 55.0 486.332611 21.0 551.608093 11.0 759.442383 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329602 PEPMASS=686.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 359.0848 Da; putative annotation: N/A; putative formula: C14H17NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329602 SCANS=8063 51.7943 57.0 53.130001 61.0 57.256302 70.0 61.987701 322.0 62.188301 70.0 63.0784 65.0 71.838799 61.0 74.159401 65.0 75.756104 70.0 80.822998 73.0 81.368401 67.0 83.049797 209.0 85.051003 63.0 88.0793 64.0 88.2005 62.0 89.024101 71.0 89.379097 75.0 89.936302 64.0 91.174797 82.0 91.592598 70.0 91.9133 145.0 94.0382 76.0 103.718697 74.0 110.612602 81.0 119.1427 64.0 121.029602 191.0 123.894997 79.0 126.552803 68.0 135.044998 150.0 145.029495 401.0 145.910904 70.0 147.045303 109.0 161.060699 122.0 163.0401 146.0 167.925903 84.0 169.014206 110.0 203.071106 127.0 205.0867 737.0 206.090393 92.0 327.123688 999.0 328.127594 253.0 340.311005 77.0 343.745697 93.0 357.134186 972.0 358.137604 447.0 433.429199 78.0 491.704712 84.0 578.156921 85.0 623.213684 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329603 PEPMASS=745.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 418.2921 Da; putative annotation: N/A; putative formula: C19H34N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:13405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329603 SCANS=8064 53.6026 32.0 63.574799 39.0 65.785599 32.0 70.0886 31.0 70.150902 32.0 78.854797 38.0 83.049599 252.0 88.202599 43.0 91.168297 41.0 95.766296 39.0 100.684502 40.0 102.512497 36.0 109.029404 52.0 109.1408 33.0 113.337601 35.0 113.889702 37.0 114.683197 42.0 119.429199 36.0 119.454002 41.0 121.029404 295.0 122.960999 36.0 125.232101 37.0 133.603302 38.0 147.045303 121.0 161.940094 39.0 179.071594 135.0 205.086899 717.0 206.090607 70.0 255.233902 63.0 269.248505 84.0 274.779907 42.0 277.21759 71.0 327.123688 999.0 328.126801 212.0 346.133209 43.0 413.224792 42.0 414.230011 40.0 415.672394 44.0 737.478088 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329604 PEPMASS=535.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 354.1676 Da; putative annotation: N/A; putative formula: C18H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329604 SCANS=8065 54.2005 25.0 58.005299 85.0 59.013199 637.0 67.713799 25.0 69.033997 80.0 71.013397 999.0 72.992798 160.0 73.029099 206.0 81.0345 51.0 83.013702 104.0 85.029198 351.0 87.008598 71.0 89.0242 415.0 95.013802 50.0 97.029297 154.0 99.009003 36.0 101.024399 498.0 103.040199 352.0 108.021599 35.0 109.029198 54.0 111.044899 47.0 113.024399 64.0 119.034798 217.0 125.024399 562.0 127.040001 42.0 137.097397 87.0 145.051102 100.0 148.052994 44.0 149.097 140.0 152.084198 91.0 160.052795 51.0 161.024307 60.0 163.061203 576.0 167.107697 303.0 172.052704 48.0 173.060394 58.0 205.071701 38.0 247.081802 78.0 248.296799 29.0 284.903503 28.0 289.09259 42.0 307.103699 961.0 343.120605 40.0 355.119995 33.0 373.129791 192.0 374.782501 29.0 475.2211 156.0 486.625885 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329605 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_02:scan:6179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329605 SCANS=8066 55.017799 15.0 57.033401 42.0 58.983398 23.0 59.012699 999.0 59.041302 15.0 61.987202 29.0 71.012703 57.0 73.028397 83.0 74.965401 10.0 75.007599 473.0 83.012703 27.0 85.028397 339.0 87.0075 17.0 89.0233 28.0 95.012703 50.0 97.028397 14.0 99.007698 19.0 101.023399 22.0 113.023399 178.0 117.018204 19.0 118.9795 14.0 123.901001 49.0 129.018402 32.0 131.033905 28.0 133.049606 16.0 148.990295 28.0 157.013397 43.0 159.065308 48.0 160.990204 57.0 161.044693 344.0 172.990494 11.0 178.984604 199.0 203.001205 14.0 203.055405 84.0 220.995605 141.0 221.011795 60.0 221.066193 578.0 221.154495 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329606 PEPMASS=823.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 644.289 Da; putative annotation: N/A; putative formula: C27H48O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329606 SCANS=8067 56.470901 46.0 59.0131 556.0 71.013199 389.0 73.028801 60.0 75.3283 50.0 75.965698 61.0 78.342003 55.0 85.0289 103.0 87.0084 89.0 89.024002 440.0 91.892303 87.0 98.794601 54.0 101.0243 384.0 113.024498 264.0 119.035004 225.0 138.882599 62.0 139.190598 58.0 161.046005 132.0 161.502502 60.0 179.056 214.0 221.066605 164.0 367.558502 57.0 563.965881 66.0 760.076477 71.0 777.337524 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329607 PEPMASS=485.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 306.1856 Da; putative annotation: N/A; putative formula: C17H27N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329607 SCANS=8068 59.014301 999.0 71.013901 390.0 89.025002 476.0 97.622101 211.0 101.025497 526.0 113.024498 326.0 125.1287 261.0 127.002197 991.0 161.043793 234.0 316.545502 235.0 331.179291 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329608 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADIPIC ACID (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_17_NEG:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329608 SCANS=8069 81.033501 70.0 83.049103 999.0 83.053497 16.0 99.0802 11.0 101.0597 336.0 111.080399 53.0 127.039001 69.0 127.075401 18.0 129.091202 10.0 145.049698 723.0 145.085999 385.0 173.081207 58.0 185.096298 11.0 201.091705 12.0 211.133194 31.0 255.124207 26.0 273.077911 12.0 273.134613 340.0 273.167389 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329609 PEPMASS=757.717 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 578.6608 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329609 SCANS=8070 59.0126 999.0 59.129398 177.0 61.987 207.0 62.989799 181.0 64.017303 183.0 64.119003 185.0 71.012497 623.0 71.715797 172.0 76.904297 185.0 78.957802 532.0 83.012604 257.0 85.028297 300.0 89.022903 281.0 94.013603 195.0 96.9683 180.0 101.023201 567.0 106.410103 168.0 113.023003 267.0 125.095596 206.0 127.688103 209.0 134.608307 167.0 142.299896 169.0 145.049606 255.0 154.049805 406.0 158.8853 193.0 160.710602 185.0 161.044205 436.0 205.070602 671.0 264.452209 245.0 274.893585 221.0 276.101288 215.0 285.242889 442.0 302.645508 809.0 503.507294 242.0 687.02063 211.0 692.074524 190.0 705.633728 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329610 PEPMASS=483.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate (delta mass: 67.9793 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_GC6_01_8319:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329610 SCANS=8071 210.426605 12.0 236.113205 17.0 240.995605 25.0 267.096893 15.0 291.108185 19.0 296.144287 17.0 311.124603 28.0 323.127197 34.0 337.089203 13.0 340.131592 171.0 340.169891 47.0 355.151886 114.0 358.138 11.0 400.155609 138.0 415.175293 999.0 418.997192 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329611 PEPMASS=489.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.1721 Da; putative annotation: N/A; putative formula: C20H28O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_29NEG:scan:5366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329611 SCANS=8072 50.071201 28.0 51.787399 25.0 53.014198 34.0 56.514599 27.0 71.013702 82.0 75.008598 109.0 75.832703 25.0 80.358002 28.0 85.029602 438.0 86.032898 44.0 87.008698 78.0 89.024399 29.0 95.014 231.0 96.017403 58.0 96.960197 29.0 99.009003 169.0 100.012299 37.0 103.003799 49.0 107.763496 30.0 113.024696 905.0 114.028 197.0 115.003799 49.0 117.019402 61.0 125.672203 34.0 129.019394 28.0 172.875793 31.0 173.475006 64.0 175.025406 203.0 176.028198 54.0 246.582199 31.0 253.103104 31.0 255.135803 70.0 296.129303 53.0 297.136688 235.0 298.14151 455.0 312.161194 155.0 313.072815 78.0 313.144989 58.0 313.164886 558.0 313.203613 35.0 353.201385 96.0 420.940399 29.0 438.815186 30.0 439.953094 27.0 445.365814 33.0 489.110413 43.0 489.199799 999.0 489.236298 51.0 489.276398 33.0 489.359985 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329612 PEPMASS=379.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 186.1051 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329612 SCANS=8073 53.002499 18.0 55.018002 105.0 56.077599 12.0 57.033798 189.0 59.010201 28.0 59.013 701.0 61.987499 87.0 67.017998 61.0 67.387398 14.0 68.997704 18.0 71.013199 920.0 72.016502 16.0 72.9925 575.0 73.028801 85.0 75.008102 180.0 79.956802 14.0 83.013496 21.0 84.021202 97.0 85.029099 734.0 85.034203 27.0 86.032402 22.0 87.008301 156.0 89.024101 116.0 92.083298 49.0 95.013603 178.0 99.008499 163.0 101.023903 47.0 103.003403 92.0 111.008698 13.0 111.401398 13.0 113.024498 999.0 114.027802 33.0 115.003502 60.0 117.019501 21.0 123.045197 16.0 129.020004 29.0 131.034897 23.0 133.014297 81.0 157.013901 30.0 157.102402 259.0 158.104996 34.0 159.117905 17.0 175.024796 131.0 193.035202 256.0 203.108093 18.0 236.433807 14.0 263.916901 15.0 376.121002 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329613 PEPMASS=503.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 162.052 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329613 SCANS=8074 58.005402 23.0 59.013199 142.0 71.013298 241.0 72.992599 36.0 73.029099 11.0 78.958603 999.0 83.013496 12.0 85.029099 45.0 87.008499 72.0 89.0186 12.0 89.0242 225.0 95.013496 17.0 96.969498 47.0 101.024399 171.0 113.024498 90.0 119.035103 54.0 119.985901 34.0 125.023598 12.0 131.034302 15.0 135.0448 25.0 143.034302 20.0 161.023499 15.0 161.045303 55.0 161.9953 22.0 179.056107 232.0 221.066498 82.0 240.025208 25.0 282.037994 101.0 300.04541 10.0 323.093597 22.0 341.103485 23.0 503.119995 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329614 PEPMASS=757.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 562.2015 Da; putative annotation: N/A; putative formula: C26H35N4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_22a_NEG:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329614 SCANS=8075 57.0336 118.0 59.012798 380.0 71.012802 175.0 75.007599 999.0 75.9533 94.0 78.706398 99.0 85.028198 434.0 86.023804 148.0 87.008003 104.0 99.008102 155.0 112.190201 86.0 113.0233 183.0 129.0186 411.0 151.039703 127.0 159.030197 128.0 177.039703 126.0 177.067001 145.0 195.050598 436.0 219.077606 107.0 219.160507 634.0 279.09491 110.0 285.802307 91.0 303.154907 148.0 341.107697 168.0 407.572388 94.0 439.187592 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329615 PEPMASS=701.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 540.1459 Da; putative annotation: N/A; putative formula: C20H34N2O9P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329615 SCANS=8076 71.014099 635.0 72.993401 38.0 73.0298 209.0 81.035004 21.0 83.014397 115.0 85.030098 116.0 87.009399 88.0 89.025101 477.0 95.014801 78.0 97.030403 227.0 99.009697 21.0 101.025398 999.0 111.010201 11.0 113.025803 418.0 115.0411 59.0 119.035797 192.0 125.0252 94.0 131.035294 61.0 143.034698 196.0 149.0448 27.0 161.044495 784.0 179.054199 421.0 221.065994 510.0 263.077606 65.0 281.089294 42.0 323.099609 66.0 341.109406 160.0 383.119598 352.0 383.169312 10.0 425.13089 77.0 443.141815 28.0 503.161285 30.0 545.172424 185.0 587.182922 28.0 665.214783 48.0 701.188904 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329616 PEPMASS=653.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Reserpine (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329616 SCANS=8077 53.538502 21.0 67.558601 18.0 72.772202 19.0 78.086098 19.0 78.761597 21.0 97.623802 18.0 115.542297 21.0 137.0242 112.0 146.210602 20.0 150.832794 20.0 153.055496 61.0 155.034897 28.0 167.981201 21.0 181.005096 33.0 181.014206 676.0 182.021698 58.0 197.045395 63.0 211.061096 342.0 212.7034 36.0 247.238693 21.0 255.535995 19.0 257.348114 19.0 374.01239 22.0 376.706787 21.0 380.173798 41.0 410.526215 20.0 458.631989 20.0 550.772278 23.0 561.10498 22.0 577.219421 287.0 579.92511 24.0 592.242981 999.0 592.583008 19.0 607.266113 541.0 614.273926 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329617 PEPMASS=583.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.1119 Da; putative annotation: N/A; putative formula: C31H17O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:7016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329617 SCANS=8078 56.173698 80.0 57.527401 97.0 59.012501 224.0 69.033302 150.0 71.012497 590.0 73.778503 81.0 81.931801 97.0 89.023201 999.0 92.5121 95.0 93.405296 104.0 101.023201 495.0 113.023399 249.0 119.033897 236.0 121.028297 241.0 142.303406 119.0 149.0448 128.0 179.055603 284.0 183.724396 104.0 186.180603 123.0 223.060303 461.0 251.297699 135.0 361.223511 112.0 397.503204 108.0 403.12561 232.0 421.246613 91.0 487.346191 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329618 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 232.05 Da; putative annotation: N/A; putative formula: C9H13O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-3-E119_IR02_23:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329618 SCANS=8079 59.012199 914.0 71.012199 815.0 76.651398 135.0 77.927498 146.0 84.283897 137.0 85.028099 203.0 89.022598 999.0 101.023003 176.0 104.723297 161.0 109.028 212.0 139.616699 145.0 145.027893 314.0 162.030594 170.0 179.055099 209.0 182.313004 155.0 196.6474 168.0 203.033493 145.0 226.128006 163.0 242.9832 183.0 247.684601 161.0 261.650696 160.0 294.173004 160.0 374.064697 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329619 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 106.0533 Da; putative annotation: N/A; putative formula: C6H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:15:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329619 SCANS=8080 84.009697 39.0 99.020897 101.0 102.230598 17.0 119.051201 999.0 123.057297 108.0 125.072701 464.0 126.100098 17.0 141.067505 21.0 146.044098 17.0 151.050797 578.0 167.044998 19.0 169.032303 39.0 169.060593 770.0 229.053299 37.0 275.104004 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329620 PEPMASS=620.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 422.255 Da; putative annotation: N/A; putative formula: C19H39N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329620 SCANS=8081 81.033096 59.0 82.028297 326.0 84.044098 29.0 85.028 38.0 92.049004 45.0 94.028297 95.0 95.012604 16.0 96.007698 30.0 98.023102 21.0 98.059799 11.0 107.036102 27.0 108.043999 804.0 109.015404 17.0 109.028099 20.0 110.023399 34.0 110.059799 47.0 111.043701 15.0 112.038902 238.0 114.018303 17.0 124.039001 75.0 126.054703 58.0 129.102005 21.0 136.039093 999.0 139.086304 13.0 147.043793 22.0 154.049103 12.0 155.081604 11.0 164.070602 89.0 165.102005 123.0 166.085907 108.0 166.097504 11.0 167.081696 28.0 183.112503 25.0 191.081406 17.0 198.039902 229.0 208.109207 34.0 209.0923 127.0 210.076294 17.0 226.119003 59.0 244.130203 13.0 256.084808 14.0 259.144196 15.0 277.155487 11.0 313.155609 30.0 357.145386 134.0 567.243713 39.0 584.275513 20.0 585.257324 20.0 602.28418 54.0 620.292175 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329621 PEPMASS=1314.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 626.4016 Da; putative annotation: N/A; putative formula: C31H50N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329621 SCANS=8082 76.499298 17.0 78.959503 12.0 140.0121 40.0 152.995697 16.0 196.038498 21.0 241.216705 13.0 253.217499 999.0 254.220703 83.0 255.232895 279.0 287.072998 11.0 297.152405 43.0 452.28009 24.0 678.440918 12.0 686.47467 27.0 687.478271 20.0 688.492188 290.0 776.172119 11.0 1285.945679 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329622 PEPMASS=355.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:3227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329622 SCANS=8083 54.852901 37.0 57.034401 75.0 59.013599 53.0 62.996799 39.0 63.467602 36.0 63.722099 39.0 70.017899 42.0 74.466103 40.0 78.093597 39.0 81.335899 47.0 81.985199 41.0 84.964699 45.0 87.696404 39.0 107.086403 80.0 113.097 357.0 113.671097 42.0 121.102097 66.0 139.112595 201.0 219.139099 63.0 238.780594 49.0 273.222687 217.0 317.212585 999.0 317.233093 71.0 319.227386 66.0 319.440613 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329623 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 324.1054 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B9_618:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329623 SCANS=8084 59.013 177.0 60.5285 51.0 66.708603 44.0 71.0131 170.0 86.048599 49.0 89.023903 67.0 89.533096 46.0 101.0242 51.0 132.612503 54.0 181.071396 999.0 206.636597 56.0 261.908691 53.0 323.099213 70.0 423.832611 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329624 PEPMASS=189.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HOMOGENTISATE (delta mass: 22.0054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C2_Hilic_neg:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329624 SCANS=8085 61.987999 211.0 65.014503 183.0 65.997902 159.0 66.009598 45.0 67.0299 39.0 77.013702 56.0 79.030296 36.0 81.038498 43.0 81.046402 86.0 84.024399 73.0 91.028801 99.0 94.034798 66.0 95.029198 55.0 98.027298 40.0 99.080498 72.0 106.036797 78.0 107.024002 207.0 109.041199 50.0 109.066902 42.0 117.050499 43.0 119.021599 35.0 119.033401 39.0 120.019302 118.0 121.003304 70.0 121.0354 101.0 122.010803 62.0 122.035004 53.0 129.089706 36.0 130.030304 55.0 134.031403 88.0 134.042206 83.0 135.018799 79.0 135.034607 42.0 135.0569 42.0 141.085602 85.0 143.108505 67.0 144.019699 77.0 145.039597 999.0 145.060196 58.0 146.026306 97.0 146.044403 126.0 147.023193 78.0 147.048203 48.0 147.067001 48.0 148.046707 131.0 149.020905 224.0 162.029099 148.0 162.047195 51.0 174.056305 195.0 189.078705 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329625 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 43.9271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329625 SCANS=8086 136.947006 23.0 165.046204 19.0 176.147507 12.0 177.033798 59.0 179.148605 18.0 195.088806 27.0 201.174606 11.0 202.323395 15.0 202.957306 11.0 211.192596 28.0 213.021103 16.0 218.1577 10.0 219.790497 12.0 221.1978 103.0 221.966705 12.0 224.976501 13.0 226.9823 23.0 236.026199 17.0 237.146393 24.0 238.218994 11.0 238.983002 41.0 246.052902 10.0 247.015305 63.0 257.183899 21.0 262.96759 12.0 265.061615 140.0 269.190491 24.0 282.079102 42.0 283.077515 136.0 290.019196 16.0 291.018585 39.0 295.025604 18.0 299.171295 18.0 307.066498 12.0 308.135803 60.0 309.068787 379.0 310.096893 15.0 325.05899 77.0 326.04071 158.0 327.164703 656.0 333.398987 11.0 335.056793 108.0 339.192688 43.0 340.364807 18.0 348.587585 10.0 352.015808 83.0 353.095398 999.0 354.125397 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329626 PEPMASS=329.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 156.0402 Da; putative annotation: (-)-Shikimic acid - 30.0 eV; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.40.LWS3_neg:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329626 SCANS=8087 83.051003 49.0 93.035004 497.0 99.008499 28.0 111.045097 340.0 112.049202 30.0 124.016998 43.0 128.033401 48.0 137.024307 275.0 138.026794 62.0 143.033997 34.0 150.042099 35.0 155.035202 596.0 156.035995 39.0 173.045303 999.0 174.049393 74.0 329.092102 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329627 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 134.0368 Da; putative annotation: 2-Acetylresorcinol; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_F:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329627 SCANS=8088 109.028099 33.0 121.028397 12.0 123.0439 191.0 133.028305 43.0 139.038803 21.0 149.0233 78.0 150.031204 176.0 151.039001 999.0 152.042297 31.0 153.054703 11.0 193.049896 17.0 242.078903 13.0 303.087494 40.0 303.232788 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329628 PEPMASS=278.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 99.0674 Da; putative annotation: 3-Aminopentanoic acid; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329628 SCANS=8089 59.015999 660.0 59.032501 100.0 71.016098 246.0 89.025497 686.0 89.032898 61.0 90.518799 124.0 95.015701 79.0 99.046799 614.0 101.026604 424.0 113.026199 242.0 116.074402 402.0 117.057297 999.0 119.034897 478.0 119.049301 71.0 159.067398 164.0 179.059906 43.0 187.381607 44.0 205.016098 139.0 206.019302 47.0 214.022293 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329629 PEPMASS=775.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 388.1723 Da; putative annotation: (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid; putative formula: C18H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329629 SCANS=8090 58.004601 14.0 59.008099 11.0 59.012501 848.0 59.015701 19.0 65.471497 10.0 71.009003 14.0 71.012497 154.0 72.991501 24.0 74.023201 39.0 83.012299 12.0 85.027901 35.0 89.023003 356.0 89.802399 11.0 91.798698 31.0 101.023003 228.0 113.023003 105.0 119.033699 196.0 131.034302 19.0 135.044098 15.0 163.111694 121.0 166.086395 11.0 179.056 13.0 197.046005 12.0 207.101898 327.0 208.105301 13.0 224.678802 10.0 225.114105 14.0 226.155396 24.0 258.451294 10.0 270.144592 16.0 387.165802 999.0 387.217194 23.0 388.169189 72.0 403.901886 11.0 464.221313 17.0 669.950073 12.0 737.124817 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329630 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 72.0218 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:5379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329630 SCANS=8091 55.625099 84.0 55.6255 91.0 59.012501 151.0 59.012901 319.0 59.013302 344.0 59.013802 174.0 59.014198 87.0 61.5961 91.0 71.011902 195.0 71.012398 503.0 71.013 842.0 71.013603 999.0 71.014099 709.0 71.014702 375.0 71.015297 92.0 85.029198 92.0 85.029999 95.0 89.0224 142.0 89.023201 313.0 89.024002 491.0 89.024803 477.0 89.025597 294.0 89.026398 126.0 101.021797 179.0 101.022697 390.0 101.023697 618.0 101.024696 621.0 101.025597 395.0 101.026604 185.0 105.200203 93.0 105.201202 88.0 113.022903 135.0 113.024101 163.0 113.0252 142.0 113.026299 86.0 119.033302 88.0 119.034599 109.0 119.035797 94.0 137.966599 94.0 169.979797 95.0 179.056396 89.0 221.064102 117.0 221.0672 131.0 221.070297 105.0 268.351898 93.0 268.35611 98.0 331.39389 92.0 390.247314 89.0 390.254608 104.0 390.261993 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329631 PEPMASS=315.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 145.9853 Da; putative annotation: N/A; putative formula: C4H2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ62_neg_1:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329631 SCANS=8092 57.033501 24.0 59.012699 41.0 65.038803 14.0 67.0177 40.0 71.012604 42.0 72.992104 24.0 73.028397 25.0 79.0541 24.0 79.956398 24.0 80.915703 20.0 80.963997 30.0 81.033401 20.0 83.012703 29.0 83.048897 16.0 85.028503 15.0 87.007202 26.0 95.049103 39.0 96.959099 25.0 97.028397 33.0 107.049202 316.0 107.057602 14.0 108.0205 40.0 109.028702 19.0 111.008003 65.0 121.028099 17.0 123.044403 154.0 125.023399 18.0 126.903801 15.0 133.028595 47.0 151.039307 999.0 151.050095 16.0 151.053696 21.0 151.111694 25.0 165.127304 22.0 183.064499 16.0 195.029297 96.0 197.118195 34.0 209.117294 21.0 209.1539 49.0 225.220398 27.0 227.055099 183.0 227.108704 22.0 227.164398 26.0 253.144501 84.0 271.045502 80.0 271.097809 24.0 271.155792 150.0 297.133087 16.0 315.11261 25.0 315.147705 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329632 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.0939 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2038_neg:scan:5046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329632 SCANS=8093 57.034 14.0 59.013302 212.0 71.013496 734.0 72.992798 15.0 73.029198 269.0 75.008499 10.0 83.013702 51.0 85.029297 209.0 87.008598 34.0 89.0243 71.0 95.013802 29.0 97.029404 30.0 99.008698 126.0 101.0243 661.0 113.0243 526.0 118.903999 414.0 125.0243 31.0 129.019196 16.0 143.034897 81.0 159.0298 178.0 161.045502 999.0 163.0495 12.0 189.040405 181.0 225.016495 10.0 308.951813 180.0 355.141296 31.0 355.176208 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329633 PEPMASS=285.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 95.0141 Da; putative annotation: N/A; putative formula: C8HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6A:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329633 SCANS=8094 54.7099 22.0 68.360397 18.0 68.618698 19.0 69.832298 19.0 76.9562 23.0 81.856003 21.0 87.3871 22.0 87.727097 20.0 91.137497 19.0 127.325897 19.0 146.060806 30.0 147.044693 59.0 153.018997 70.0 160.0401 43.0 162.055603 198.0 169.867599 21.0 173.461197 88.0 175.133301 19.0 190.050705 999.0 210.977798 30.0 224.035095 22.0 249.088104 53.0 250.369598 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329634 PEPMASS=390.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 215.0352 Da; putative annotation: N/A; putative formula: C8H10NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonpregnantSerum:scan:3670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329634 SCANS=8095 57.034302 38.0 59.013699 168.0 59.920898 28.0 71.013702 91.0 75.008598 58.0 77.275703 29.0 81.482597 30.0 82.235802 33.0 85.029404 383.0 89.024399 44.0 95.013802 111.0 99.008598 137.0 103.003799 80.0 109.718697 29.0 113.024399 859.0 117.019501 62.0 129.019196 59.0 175.024902 129.0 199.004105 203.0 214.027603 999.0 229.288895 36.0 313.677795 33.0 366.207703 38.0 384.593994 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329635 PEPMASS=1154.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380277-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (delta mass: 385.6029 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3056:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329635 SCANS=8096 133.574799 12.0 164.982407 19.0 165.986893 36.0 178.995102 17.0 191.005997 12.0 213.004898 15.0 216.040894 12.0 221.0383 13.0 243.0233 16.0 253.004807 21.0 254.020401 12.0 255.036804 46.0 257.042511 11.0 271.028198 243.0 272.026398 80.0 273.028809 12.0 273.683411 11.0 284.037903 34.0 285.036011 26.0 287.023895 11.0 299.019714 530.0 300.026489 239.0 301.034912 17.0 303.115295 15.0 312.901306 16.0 313.577209 32.0 314.042694 960.0 315.005798 11.0 315.048187 270.0 316.055511 11.0 316.73941 11.0 324.022186 14.0 325.410706 11.0 328.044891 17.0 357.063507 44.0 357.241394 24.0 362.521698 13.0 368.021698 12.0 381.056 12.0 385.115692 16.0 471.609894 16.0 505.131104 11.0 590.117004 11.0 606.15802 30.0 609.137695 19.0 755.205627 11.0 769.22113 999.0 770.220276 289.0 771.223083 61.0 800.219177 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329636 PEPMASS=591.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 280.0093 Da; putative annotation: N/A; putative formula: C7H9N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:8923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329636 SCANS=8097 50.384399 87.0 53.521801 85.0 55.577 87.0 55.7253 83.0 61.018398 94.0 64.942802 128.0 66.243599 84.0 69.339996 104.0 73.675003 100.0 77.065201 92.0 83.049698 214.0 91.125198 98.0 91.912003 137.0 91.914497 231.0 94.135399 109.0 96.232399 128.0 98.7715 112.0 100.7006 88.0 100.933403 156.0 106.567802 107.0 109.448601 109.0 113.0243 118.0 115.9207 381.0 121.029404 254.0 126.675201 124.0 129.019501 178.0 130.944199 328.0 142.714905 117.0 162.492905 110.0 169.014099 254.0 187.113403 114.0 189.091904 445.0 201.336105 144.0 205.0867 272.0 220.279099 101.0 231.102997 130.0 249.113495 311.0 254.082993 108.0 277.643188 111.0 311.128906 999.0 349.075989 150.0 350.079803 127.0 395.080414 354.0 400.284088 108.0 419.2117 124.0 447.829712 105.0 573.48761 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329637 PEPMASS=441.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 113.9929 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329637 SCANS=8098 57.588501 53.0 58.737701 46.0 59.013199 87.0 64.074898 55.0 67.1026 56.0 68.9953 356.0 70.107697 57.0 71.835297 59.0 74.124496 57.0 78.890297 55.0 83.050003 165.0 112.985703 999.0 119.689201 70.0 121.029602 131.0 122.895699 60.0 125.024597 77.0 137.024307 641.0 145.029297 71.0 157.503403 61.0 158.525299 60.0 163.039902 131.0 169.014496 101.0 174.956299 116.0 187.076599 177.0 205.087204 352.0 255.484406 65.0 293.118408 73.0 327.124115 573.0 328.127289 147.0 374.465393 72.0 405.623413 74.0 431.022705 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329638 PEPMASS=443.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:9896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329638 SCANS=8099 59.013199 125.0 67.326797 25.0 71.013199 106.0 73.0289 41.0 74.431999 25.0 76.771301 27.0 79.189499 24.0 81.034103 139.0 83.047203 27.0 83.049698 652.0 85.028999 32.0 89.023903 170.0 91.9133 91.0 93.034203 92.0 99.0448 686.0 100.047897 28.0 102.322304 24.0 103.9366 27.0 109.029297 31.0 110.843399 26.0 111.044998 78.0 112.985703 34.0 113.024101 38.0 118.3283 28.0 121.029701 34.0 134.693695 26.0 147.045105 96.0 153.055405 33.0 160.2798 28.0 165.055496 583.0 165.062302 38.0 169.014297 60.0 175.120102 25.0 179.071594 71.0 181.024796 28.0 187.076294 93.0 188.558899 27.0 189.056107 51.0 189.091995 999.0 205.086899 535.0 206.090302 107.0 207.066406 41.0 228.5112 25.0 295.134003 411.0 295.339691 28.0 346.3255 28.0 359.149414 50.0 365.071106 42.0 366.073212 35.0 397.096985 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329639 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hexyl 6-O-pentopyranosylhexopyranoside (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:9056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329639 SCANS=8100 53.807999 82.0 58.785099 90.0 59.0131 491.0 62.507999 94.0 67.233002 96.0 70.730301 86.0 70.749298 89.0 71.013298 703.0 72.688698 87.0 73.028999 144.0 81.422096 92.0 85.029198 134.0 89.024101 581.0 101.0243 999.0 103.784698 113.0 111.008904 127.0 113.024399 236.0 119.571602 95.0 125.0243 100.0 131.035004 287.0 141.378098 103.0 160.650208 88.0 161.045593 300.0 169.014603 96.0 175.2379 98.0 180.8311 100.0 197.924194 88.0 202.857498 88.0 234.227905 98.0 263.149902 931.0 264.152496 126.0 295.383087 94.0 339.508514 98.0 395.191498 694.0 396.195404 242.0 404.778992 136.0 405.683594 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329640 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 206.1306 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A6:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329640 SCANS=8101 59.013199 999.0 66.436996 87.0 71.013397 553.0 73.028999 146.0 83.049698 95.0 85.0289 187.0 89.024101 279.0 89.503998 72.0 95.154297 80.0 101.024101 271.0 103.331596 78.0 108.731697 92.0 113.024498 245.0 118.815804 92.0 126.816704 81.0 139.076599 181.0 143.035004 92.0 151.076599 186.0 152.084503 354.0 153.092102 792.0 170.392899 79.0 178.6754 80.0 188.049393 86.0 196.589096 92.0 205.123901 266.0 385.185089 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329641 PEPMASS=388.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.0091 Da; putative annotation: N/A; putative formula: C5H8NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329641 SCANS=8102 59.012798 479.0 60.016102 80.0 71.012802 343.0 72.016296 77.0 73.028397 123.0 74.031898 41.0 83.012901 42.0 85.028397 39.0 87.007797 44.0 88.039902 32.0 89.016998 27.0 89.023399 999.0 89.0298 34.0 90.026703 205.0 95.013298 28.0 96.959198 95.0 97.028603 74.0 98.031898 43.0 101.023399 568.0 102.026802 177.0 113.023499 300.0 113.031799 27.0 114.026802 142.0 119.033997 422.0 120.037498 177.0 128.0345 246.0 131.0345 73.0 132.037994 27.0 142.050095 24.0 143.034103 131.0 144.038101 95.0 149.044907 55.0 150.048401 26.0 161.0448 245.0 162.048203 204.0 179.055405 514.0 180.059006 396.0 180.076294 34.0 200.055695 276.0 210.025696 23.0 221.066299 742.0 222.070007 242.0 230.067703 28.0 237.060898 42.0 256.013611 36.0 290.088593 101.0 341.1091 83.0 342.11261 646.0 388.056702 49.0 388.186707 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329642 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329642 SCANS=8103 50.029301 83.0 53.128601 82.0 54.846901 107.0 55.313202 95.0 59.012798 858.0 71.012703 424.0 75.007698 432.0 79.838898 99.0 85.028603 168.0 87.007698 284.0 87.274399 102.0 89.023499 850.0 97.028297 329.0 101.023598 154.0 113.023201 370.0 129.018295 206.0 131.034302 122.0 141.018402 229.0 177.039703 136.0 179.055603 102.0 224.574295 116.0 291.067993 144.0 309.082092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329643 PEPMASS=692.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 365.0608 Da; putative annotation: N/A; putative formula: C13H11N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:8786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329643 SCANS=8104 55.775799 92.0 71.013199 105.0 76.914803 91.0 79.037102 95.0 83.049896 141.0 85.2453 115.0 91.912201 248.0 91.915001 250.0 92.191002 108.0 100.564903 100.0 100.714302 125.0 109.029602 150.0 115.907303 105.0 121.029602 169.0 124.687698 112.0 138.041504 111.0 152.047607 113.0 179.071899 136.0 186.438293 101.0 205.0867 727.0 206.089996 129.0 225.831406 111.0 247.311798 123.0 315.683899 116.0 325.199585 106.0 327.12381 999.0 328.127197 310.0 430.14151 124.0 477.176788 225.0 511.780212 118.0 563.943909 122.0 594.461426 107.0 628.771423 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329644 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 168.1149 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329644 SCANS=8105 57.033699 25.0 59.013 330.0 61.9874 32.0 71.013 154.0 72.992401 327.0 73.028702 139.0 85.0289 368.0 89.023804 161.0 90.1362 17.0 95.013496 36.0 98.988403 18.0 99.008797 36.0 101.0242 143.0 103.003502 169.0 112.985802 26.0 113.0243 654.0 124.0075 24.0 129.019608 34.0 131.035202 123.0 133.014008 32.0 141.128098 242.0 156.680099 19.0 157.014008 48.0 163.024399 25.0 173.003998 27.0 175.024902 90.0 178.154007 21.0 185.063507 19.0 193.008606 28.0 193.035202 999.0 194.039001 25.0 211.304001 23.0 216.990402 22.0 228.947205 19.0 236.996307 23.0 360.085785 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329645 PEPMASS=611.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.0936 Da; putative annotation: N/A; putative formula: C21H17N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329645 SCANS=8106 57.033798 16.0 59.0131 111.0 71.013298 36.0 72.992599 14.0 75.008202 79.0 85.029099 317.0 87.008301 41.0 89.024101 20.0 92.050499 18.0 95.013603 149.0 96.959801 12.0 99.008598 126.0 102.859001 11.0 103.003601 91.0 113.024498 999.0 114.027802 12.0 115.003601 11.0 117.0196 42.0 129.019501 37.0 136.040497 13.0 156.013107 56.0 162.056198 634.0 163.058594 13.0 164.072006 15.0 175.024902 368.0 187.007507 42.0 200.002502 202.0 250.016998 12.0 272.023499 274.0 294.006012 37.0 338.088287 605.0 339.092804 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329646 PEPMASS=356.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_X:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329646 SCANS=8107 60.9921 11.0 63.961601 103.0 64.969398 97.0 92.9953 17.0 112.985497 18.0 139.993698 82.0 141.001602 436.0 142.004807 15.0 164.074997 127.0 170.987198 18.0 192.989304 13.0 198.059402 404.0 199.0634 20.0 204.989395 11.0 220.9841 24.0 228.989594 20.0 231.004807 11.0 240.106293 79.0 248.995804 14.0 256.983887 10.0 266.985413 23.0 276.989014 18.0 284.0961 999.0 285.099091 76.0 292.980713 18.0 294.980804 15.0 296.999786 19.0 314.986603 15.0 316.980713 30.0 336.974609 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329647 PEPMASS=1070.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Protubonine A (delta mass: 714.3438 Da; putative annotation: N/A; putative formula: C39H54O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8230:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329647 SCANS=8108 132.045197 74.0 140.0728 19.0 144.043793 12.0 145.042801 11.0 146.058701 33.0 157.073807 11.0 160.079102 52.0 165.105301 12.0 166.083298 19.0 167.082596 22.0 169.098007 43.0 181.098007 415.0 182.097595 13.0 183.113205 318.0 184.110901 19.0 188.069107 26.0 199.085999 13.0 281.082703 11.0 310.154785 16.0 314.153503 33.0 338.152893 15.0 356.161987 999.0 357.1651 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329648 PEPMASS=1129.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(Diaminomethylideneamino)-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoic acid (delta mass: 588.3212 Da; putative annotation: N/A; putative formula: C36H40N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8230:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329648 SCANS=8109 322.126801 19.0 455.295197 13.0 480.286896 67.0 497.313385 340.0 498.316711 39.0 499.281403 14.0 541.303284 999.0 542.307373 181.0 543.309082 16.0 582.252808 14.0 1083.62146 25.0 1084.609863 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329649 PEPMASS=475.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 162.0714 Da; putative annotation: N/A; putative formula: C7H14O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-40_NEG:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329649 SCANS=8110 295.13501 14.0 312.135101 19.0 313.145386 999.0 331.175598 38.0 373.185089 171.0 413.214294 43.0 429.246399 62.0 431.224487 38.0 439.199707 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329650 PEPMASS=515.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 188.0444 Da; putative annotation: N/A; putative formula: C7H12N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:8185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329650 SCANS=8111 59.013199 85.0 60.549 20.0 69.376999 20.0 70.728699 22.0 71.013298 67.0 77.867302 22.0 83.049797 281.0 84.874603 26.0 86.011902 20.0 89.024002 112.0 91.914101 41.0 93.674004 26.0 109.029404 59.0 112.985802 33.0 121.029404 326.0 121.827599 20.0 122.032898 59.0 125.0243 82.0 128.959503 30.0 130.791901 28.0 131.468796 22.0 142.888702 24.0 147.045105 119.0 153.018906 25.0 160.887207 27.0 162.893204 22.0 169.014206 145.0 174.446503 23.0 179.071106 94.0 191.9673 25.0 195.786499 23.0 201.055695 29.0 205.086807 868.0 206.089996 288.0 211.202698 25.0 213.054993 38.0 233.939697 25.0 263.586212 24.0 278.400787 26.0 300.999115 68.0 327.123505 999.0 328.126801 600.0 329.130188 93.0 335.057098 28.0 347.149597 56.0 368.879089 24.0 477.176086 114.0 478.178986 62.0 479.191895 313.0 480.195404 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329651 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 226.0688 Da; putative annotation: N/A; putative formula: C7H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:8086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329651 SCANS=8112 51.109901 79.0 51.347198 92.0 53.267601 78.0 57.698002 98.0 59.013199 408.0 60.1558 89.0 67.076599 91.0 71.013397 464.0 79.873199 90.0 83.050003 251.0 89.024101 710.0 94.154297 99.0 96.175201 114.0 97.476303 99.0 101.024399 306.0 110.758698 93.0 112.985703 498.0 113.024498 314.0 119.035103 239.0 143.034805 140.0 155.346405 101.0 179.055893 195.0 187.166702 104.0 189.091904 931.0 190.095001 128.0 191.959 108.0 248.960205 112.0 263.013306 117.0 274.77179 121.0 295.133911 999.0 296.136993 230.0 356.612091 121.0 458.71051 117.0 499.990204 120.0 509.414215 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329652 PEPMASS=235.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 60.0223 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329652 SCANS=8113 44.998699 140.0 51.039501 47.0 55.018799 93.0 57.032101 233.0 58.835602 40.0 59.0103 272.0 60.868698 40.0 71.0158 93.0 72.010597 40.0 73.0242 93.0 74.935303 40.0 77.038696 40.0 82.005997 40.0 83.011902 40.0 84.020103 93.0 85.029198 999.0 86.050797 40.0 86.505096 40.0 86.830902 40.0 87.007797 47.0 87.9608 40.0 89.022301 47.0 92.046997 40.0 95.016701 140.0 96.214996 40.0 99.011398 40.0 103.002701 40.0 113.021103 492.0 121.036697 40.0 122.0438 40.0 125.001999 40.0 127.040398 40.0 128.049805 40.0 130.066193 47.0 131.037704 40.0 131.970901 40.0 133.032104 40.0 135.031693 40.0 142.9944 40.0 144.039902 93.0 145.052002 40.0 146.059097 40.0 147.015198 40.0 150.093307 40.0 159.031097 40.0 168.982803 47.0 174.047806 47.0 177.083099 40.0 187.963196 40.0 207.139603 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329653 PEPMASS=255.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroferulic acid (delta mass: 59.9583 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329653 SCANS=8114 41.0005 11.0 41.995399 11.0 59.009998 55.0 61.9841 137.0 67.012604 11.0 71.008598 11.0 75.003304 11.0 83.047798 11.0 83.982803 11.0 89.022499 11.0 91.048103 11.0 93.031502 22.0 108.006203 11.0 109.026703 11.0 110.003197 11.0 117.0569 11.0 119.043503 93.0 121.0252 79.0 122.032204 11.0 123.07 22.0 124.016602 22.0 125.006104 11.0 134.043396 11.0 135.042694 165.0 135.6362 22.0 136.0457 999.0 136.741592 11.0 137.022797 11.0 139.747299 11.0 142.997406 11.0 149.054993 33.0 151.065796 183.0 154.958099 11.0 161.057907 11.0 162.026093 11.0 163.097595 11.0 165.016495 11.0 167.072006 11.0 168.036102 22.0 173.1241 11.0 177.046005 11.0 183.998306 11.0 193.051697 11.0 195.068298 327.0 207.031403 11.0 209.149994 11.0 237.220093 11.0 255.234406 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329654 PEPMASS=361.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100544 D-Arabinose-5-phosphate|Ara-5P|D-Arabinose 5-phosphate (delta mass: 132.0331 Da; putative annotation: N/A; putative formula: H4N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329654 SCANS=8115 59.013302 191.0 65.652 23.0 71.013298 116.0 79.956802 40.0 80.964401 62.0 87.008499 61.0 89.024101 51.0 93.338501 18.0 96.959602 999.0 99.008499 31.0 101.023804 40.0 110.975403 35.0 113.0233 43.0 138.969803 68.0 146.453598 39.0 146.475006 52.0 146.485001 29.0 150.9702 35.0 210.991898 802.0 211.014999 34.0 229.001007 35.0 262.952698 20.0 271.013702 127.0 301.024414 468.0 361.046692 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329655 PEPMASS=492.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 317.0934 Da; putative annotation: N/A; putative formula: C13H19NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329655 SCANS=8116 51.150299 21.0 57.033798 42.0 59.013302 285.0 63.9617 31.0 64.148697 28.0 71.013496 348.0 72.9925 54.0 75.0084 365.0 75.842201 29.0 85.024597 35.0 85.029198 770.0 86.617599 26.0 87.0084 171.0 89.0242 65.0 93.0345 47.0 95.013802 53.0 99.008598 120.0 106.7565 35.0 113.024399 698.0 117.019798 38.0 122.641899 34.0 134.096497 31.0 137.024597 135.0 141.001694 524.0 152.697205 32.0 167.060104 28.0 175.024704 33.0 185.119003 40.0 191.572403 30.0 197.026398 29.0 198.059494 999.0 242.050995 52.0 288.7229 28.0 300.668213 28.0 316.087402 353.0 329.391113 35.0 474.109711 43.0 492.117004 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329656 PEPMASS=447.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 278.0999 Da; putative annotation: N/A; putative formula: C11H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329656 SCANS=8117 55.333099 11.0 57.033901 35.0 59.013401 14.0 65.002602 69.0 69.408501 16.0 69.460503 14.0 71.013496 44.0 74.7761 14.0 81.034203 37.0 83.013496 160.0 83.136398 13.0 85.029404 23.0 89.0243 43.0 93.034401 19.0 95.013603 19.0 101.024696 14.0 107.013702 172.0 108.021797 73.0 109.029701 42.0 119.533997 13.0 121.029297 19.0 123.008797 15.0 123.045097 16.0 124.016502 38.0 125.024399 483.0 125.033401 24.0 131.013702 17.0 133.029694 40.0 133.0513 44.0 135.045197 30.0 137.0242 23.0 144.420898 15.0 149.024902 28.0 151.003601 803.0 151.040802 16.0 152.011597 34.0 153.019699 62.0 161.024597 68.0 168.006805 30.0 169.014008 157.0 175.003998 36.0 193.014893 46.0 206.194199 17.0 212.103104 15.0 229.128296 15.0 284.033295 39.0 285.041107 41.0 393.661499 15.0 440.4664 16.0 447.114899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329657 PEPMASS=365.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin B2 (delta mass: 32.0271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329657 SCANS=8118 83.049797 17.0 109.066002 139.0 111.081902 17.0 113.097397 193.0 115.0765 23.0 121.066101 32.0 123.081902 26.0 135.081894 30.0 137.097305 61.0 161.0979 17.0 163.113297 165.0 173.0979 16.0 175.113098 288.0 177.129593 15.0 185.118698 27.0 187.112793 19.0 189.128799 149.0 191.144302 79.0 204.115799 94.0 205.124298 33.0 206.131805 52.0 207.102997 102.0 209.118698 45.0 217.123901 45.0 217.1604 18.0 219.103195 32.0 221.118896 36.0 223.098495 22.0 233.118301 51.0 235.134399 267.0 235.170502 17.0 237.150101 63.0 249.150299 18.0 265.145203 163.0 271.206909 127.0 277.182007 15.0 277.217407 24.0 289.218903 24.0 297.18631 22.0 303.196411 21.0 315.197205 316.0 321.172913 17.0 321.207611 82.0 333.208099 999.0 347.185791 33.0 347.2229 144.0 365.123108 21.0 365.159485 52.0 365.196899 203.0 365.235687 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329658 PEPMASS=446.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 242.0896 Da; putative annotation: N/A; putative formula: C12H19OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0297_2:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329658 SCANS=8119 51.016102 12.0 61.987099 13.0 116.0495 20.0 129.018097 13.0 142.065506 10.0 158.060196 69.0 186.055405 43.0 204.065994 999.0 205.069702 36.0 212.304199 25.0 302.718292 21.0 422.9328 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329659 PEPMASS=815.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 182.022 Da; putative annotation: N/A; putative formula: C3H3N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:7998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329659 SCANS=8120 52.748501 97.0 55.504601 95.0 58.0616 98.0 68.129501 96.0 72.062401 98.0 77.717903 111.0 78.250603 109.0 78.315804 108.0 82.705498 107.0 86.888802 112.0 88.353104 110.0 91.912102 182.0 91.9151 248.0 116.298897 113.0 118.407501 119.0 119.050102 318.0 123.008797 428.0 125.024498 264.0 151.003601 404.0 161.061493 129.0 165.019608 118.0 166.998398 193.0 169.013901 603.0 172.1978 113.0 185.123703 112.0 199.024704 617.0 228.006302 128.0 245.010498 156.0 247.024597 288.0 249.040497 150.0 257.009094 157.0 261.004211 139.0 262.008087 115.0 273.003693 375.0 274.007812 152.0 275.019287 303.0 282.343201 116.0 285.003113 149.0 286.005493 117.0 298.983185 178.0 299.988708 124.0 300.99881 999.0 302.002289 153.0 305.030487 256.0 343.805908 113.0 362.263885 118.0 433.425507 122.0 457.286804 145.0 469.749786 128.0 650.727112 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329660 PEPMASS=795.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 255.0873 Da; putative annotation: N/A; putative formula: C8H18NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329660 SCANS=8121 69.673302 15.0 78.957603 999.0 84.414597 15.0 88.038902 25.0 89.0131 14.0 92.409302 16.0 96.9683 239.0 101.1689 17.0 115.514099 17.0 132.029007 224.0 134.045898 396.0 137.939804 24.0 153.804596 20.0 158.924393 587.0 174.979797 134.0 174.993103 19.0 176.934692 27.0 182.615295 18.0 192.990204 100.0 211.001007 122.0 224.054092 17.0 245.693405 18.0 272.957397 956.0 328.045105 938.0 329.049194 41.0 346.056 388.0 375.494995 21.0 408.011688 592.0 426.022888 428.0 427.028503 26.0 492.214294 19.0 520.916016 20.0 540.054382 715.0 541.059021 38.0 770.413208 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329661 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 120.0424 Da; putative annotation: N/A; putative formula: C4H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329661 SCANS=8122 55.017601 28.0 57.033199 30.0 59.012501 181.0 68.319397 34.0 68.323196 28.0 71.012497 257.0 72.991798 73.0 73.028099 132.0 75.0075 77.0 79.955902 35.0 80.963997 56.0 81.033203 36.0 83.012398 100.0 85.028198 228.0 87.007202 136.0 89.023201 103.0 94.028801 33.0 95.012398 28.0 96.913597 34.0 97.028297 39.0 99.0075 49.0 99.044098 69.0 99.924698 32.0 101.023201 999.0 101.0299 32.0 103.002296 40.0 105.018097 48.0 111.044098 35.0 113.023201 282.0 115.038902 127.0 116.927399 38.0 119.033897 103.0 125.023499 33.0 127.039001 242.0 131.033798 118.0 139.039001 38.0 142.026596 39.0 143.033798 170.0 145.049896 37.0 149.044495 34.0 157.050003 63.0 161.044495 235.0 195.050797 35.0 219.030304 27.0 235.082108 730.0 235.105896 31.0 263.076996 51.0 281.038513 92.0 281.088013 703.0 281.115814 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329662 PEPMASS=787.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 544.1658 Da; putative annotation: N/A; putative formula: C24H29N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_08:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329662 SCANS=8123 60.344299 59.0 68.049004 11.0 74.0056 25.0 87.4664 16.0 89.924103 11.0 90.932297 61.0 96.938904 15.0 99.932297 12.0 104.930099 30.0 105.901703 12.0 106.909401 51.0 106.926903 10.0 115.909698 41.0 115.927299 21.0 116.917603 57.0 121.8965 17.0 122.096298 25.0 122.904503 82.0 125.935898 13.0 131.904907 95.0 131.941101 11.0 132.912796 27.0 136.919998 11.0 139.057297 14.0 156.084198 29.0 165.101898 23.0 166.086502 102.0 171.973206 15.0 181.957306 21.0 183.9729 39.0 185.9888 30.0 195.059097 11.0 199.090302 24.0 200.074707 148.0 209.092896 12.0 212.963303 20.0 243.080795 682.0 252.994705 19.0 255.010696 140.0 271.006195 11.0 299.000793 116.0 317.011292 93.0 335.022186 20.0 543.089172 999.0 787.177124 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329663 PEPMASS=987.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.2642 Da; putative annotation: N/A; putative formula: C42H46N6O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329663 SCANS=8124 60.4743 118.0 71.013901 650.0 72.993599 230.0 73.0299 430.0 78.530502 119.0 78.959602 161.0 83.014198 185.0 85.0299 416.0 87.0093 440.0 89.024803 245.0 97.029999 313.0 99.009697 132.0 100.040802 185.0 101.024902 779.0 103.004799 125.0 112.041 224.0 113.025002 905.0 115.004997 133.0 115.040901 183.0 119.035896 143.0 125.025002 302.0 127.040398 177.0 128.035797 152.0 129.020004 180.0 131.036102 293.0 142.051895 143.0 143.035706 357.0 151.892593 127.0 161.046204 999.0 173.047806 181.0 179.056595 526.0 183.080597 132.0 187.964905 129.0 221.066193 218.0 227.953003 140.0 237.337799 122.0 252.335999 119.0 263.078888 250.0 323.099487 201.0 341.111115 177.0 342.087891 126.0 383.120087 290.0 425.127899 160.0 503.171112 122.0 545.178528 237.0 587.180176 289.0 647.206482 358.0 707.231689 376.0 987.343628 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329664 PEPMASS=539.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 346.217 Da; putative annotation: N/A; putative formula: C20H31N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC10:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329664 SCANS=8125 53.380901 22.0 56.753399 26.0 59.012199 382.0 59.915699 21.0 59.9184 35.0 66.692596 27.0 68.994003 26.0 69.825302 23.0 71.012199 196.0 72.991501 439.0 73.027901 57.0 75.007301 27.0 82.596397 26.0 85.028 176.0 85.763702 25.0 87.007301 46.0 89.022797 126.0 91.902397 37.0 91.907501 57.0 99.007103 33.0 100.311401 28.0 100.932098 31.0 101.022598 96.0 103.002197 121.0 112.9842 126.0 113.022903 523.0 115.919403 114.0 130.322403 25.0 131.033798 90.0 133.012405 39.0 143.106598 177.0 152.961502 24.0 158.974594 53.0 160.841599 29.0 162.837601 102.0 175.023605 32.0 193.034805 623.0 261.616211 29.0 539.249878 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329665 PEPMASS=379.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 158.9972 Da; putative annotation: N/A; putative formula: CHN7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329665 SCANS=8126 55.017899 38.0 57.0336 32.0 58.028801 46.0 59.012798 354.0 71.012802 146.0 72.992203 53.0 73.028603 44.0 82.028801 51.0 83.012901 95.0 85.028503 116.0 86.023697 31.0 87.007896 75.0 89.023499 69.0 96.959 40.0 97.028702 36.0 100.039398 999.0 101.023399 188.0 101.042999 45.0 109.028603 38.0 110.023804 39.0 112.039497 758.0 113.023598 90.0 113.0429 38.0 114.055099 28.0 119.034103 97.0 124.039803 60.0 128.0345 213.0 129.018402 31.0 142.0504 76.0 147.0811 34.0 154.050507 77.0 164.071899 29.0 176.279602 34.0 177.076706 49.0 187.076508 33.0 187.112198 43.0 189.092194 39.0 202.062302 36.0 202.072006 449.0 203.075302 42.0 205.086807 36.0 206.118698 31.0 211.022995 42.0 231.102203 32.0 249.113297 44.0 293.101288 30.0 303.497986 34.0 337.13031 34.0 338.089813 31.0 363.072388 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329666 PEPMASS=767.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 618.3652 Da; putative annotation: N/A; putative formula: C34H50N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329666 SCANS=8127 55.986198 130.0 56.312901 123.0 58.241798 138.0 59.012798 535.0 60.858501 130.0 62.738602 124.0 63.6185 127.0 68.044502 138.0 69.033501 645.0 69.056 132.0 71.012802 423.0 73.739098 132.0 74.134804 142.0 74.2174 132.0 74.254204 140.0 74.473297 123.0 78.248299 140.0 80.963997 283.0 87.007896 150.0 87.044098 179.0 89.0233 663.0 91.942802 137.0 93.882103 153.0 101.0233 559.0 112.984497 197.0 113.023399 562.0 116.365501 190.0 127.1735 137.0 129.881897 134.0 131.034195 928.0 139.3983 129.0 141.937805 141.0 142.007706 138.0 151.988007 163.0 235.082306 215.0 255.233307 999.0 256.235901 230.0 266.701111 130.0 303.494812 219.0 303.512787 246.0 305.459503 153.0 312.644714 131.0 369.382294 144.0 371.424286 138.0 383.544403 149.0 397.135101 332.0 415.146606 160.0 540.234802 136.0 549.573608 125.0 767.405884 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329667 PEPMASS=893.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pheophorbide a (delta mass: 302.225 Da; putative annotation: N/A; putative formula: C20H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:13361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329667 SCANS=8128 515.244507 303.0 516.247375 39.0 559.234375 155.0 560.235596 17.0 591.26062 999.0 592.263489 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329668 PEPMASS=515.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 336.1938 Da; putative annotation: N/A; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329668 SCANS=8129 57.0336 291.0 59.012798 999.0 69.033501 40.0 71.012802 469.0 73.028603 88.0 81.0336 200.0 83.049202 988.0 85.028503 94.0 87.007896 48.0 89.023399 507.0 93.069901 41.0 95.049202 159.0 97.028297 34.0 97.065002 126.0 99.080498 62.0 101.023399 630.0 107.085503 63.0 109.064903 79.0 111.044197 113.0 113.023598 224.0 119.034203 113.0 119.085899 87.0 121.064697 61.0 121.101402 151.0 123.080597 91.0 125.059998 60.0 129.054703 306.0 133.101395 846.0 135.080399 73.0 143.033798 54.0 143.070694 82.0 147.117203 50.0 149.096603 68.0 155.070206 54.0 159.079697 130.0 161.044601 233.0 163.112106 556.0 179.055496 67.0 189.128601 38.0 199.148895 96.0 201.164505 255.0 211.0345 34.0 217.1595 394.0 243.139404 137.0 245.1539 223.0 253.093307 555.0 261.150085 437.0 279.160187 110.0 303.140503 49.0 515.136108 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329669 PEPMASS=445.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 182.0444 Da; putative annotation: N/A; putative formula: C6H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:3580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329669 SCANS=8130 79.955101 25.0 79.955803 81.0 79.956497 141.0 79.957199 179.0 79.957901 136.0 79.958504 78.0 79.959198 25.0 93.032303 28.0 93.033096 72.0 93.033997 120.0 93.034798 138.0 93.035698 96.0 93.036499 51.0 96.958801 22.0 96.959702 29.0 96.960701 27.0 121.024696 49.0 121.026001 224.0 121.027298 546.0 121.028503 893.0 121.0298 999.0 121.030998 691.0 121.032303 369.0 121.0336 118.0 121.034798 41.0 121.036102 22.0 150.025696 51.0 150.027496 217.0 150.029205 517.0 150.031006 842.0 150.0327 935.0 150.034393 644.0 150.036194 342.0 150.037903 107.0 150.039703 35.0 165.049393 22.0 165.051407 84.0 165.053406 152.0 165.055405 208.0 165.057404 171.0 165.059402 101.0 165.061401 38.0 263.008698 39.0 263.012787 156.0 263.016815 340.0 263.020813 538.0 263.024902 556.0 263.028992 365.0 263.03299 181.0 263.036987 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329670 PEPMASS=899.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 612.168 Da; putative annotation: N/A; putative formula: C32H28N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_RC4_01_3162:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329670 SCANS=8131 107.013802 34.0 108.015999 13.0 135.045303 298.0 151.003403 638.0 152.006195 23.0 157.819305 11.0 161.024094 25.0 165.014801 10.0 169.013306 18.0 175.001205 92.0 189.014694 10.0 193.014603 23.0 205.014999 24.0 225.061005 14.0 255.294693 20.0 286.045013 14.0 287.056305 999.0 288.060791 41.0 293.047302 11.0 313.047485 53.0 375.103394 13.0 449.107208 149.0 450.117096 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329671 PEPMASS=577.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 89.9945 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329671 SCANS=8132 50.8428 24.0 51.245899 27.0 51.387402 24.0 51.484901 27.0 51.733601 21.0 56.298801 25.0 56.610199 23.0 59.0135 66.0 60.992802 70.0 71.013603 43.0 73.029404 64.0 76.334999 28.0 79.536102 28.0 88.9879 999.0 89.0242 351.0 97.029404 86.0 98.563499 30.0 101.024399 387.0 113.399597 30.0 115.039497 44.0 119.034698 81.0 128.664307 31.0 129.575195 31.0 143.034805 95.0 161.0457 200.0 163.061401 96.0 171.936005 36.0 184.509903 32.0 201.272293 34.0 205.071701 666.0 247.082306 183.0 325.114594 78.0 367.122803 68.0 409.136414 259.0 409.815796 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329672 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.1312 Da; putative annotation: N/A; putative formula: C16H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329672 SCANS=8133 59.0135 139.0 64.422401 32.0 68.998001 35.0 71.013603 73.0 75.008598 58.0 85.029404 308.0 87.008598 32.0 88.420097 32.0 92.065697 41.0 95.013603 119.0 99.008598 120.0 103.003799 89.0 113.0243 999.0 115.004303 47.0 117.019402 72.0 119.050003 42.0 121.029404 810.0 121.037804 66.0 129.019699 44.0 139.015106 35.0 143.107697 907.0 164.036407 40.0 175.024094 260.0 206.290894 36.0 228.519104 33.0 229.733398 32.0 291.123688 892.0 464.263214 39.0 467.263702 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329673 PEPMASS=556.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 215.1269 Da; putative annotation: N/A; putative formula: C9H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:3525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329673 SCANS=8134 56.9744 32.0 59.013401 93.0 69.688599 38.0 71.013603 133.0 73.029297 186.0 77.469704 43.0 78.870697 44.0 83.013603 76.0 86.406799 36.0 89.024399 374.0 97.029297 215.0 101.0243 695.0 111.820396 53.0 113.024597 128.0 115.039497 59.0 119.034698 88.0 125.0243 42.0 143.034607 249.0 161.045395 999.0 179.055801 623.0 214.119705 507.0 216.770599 44.0 221.067001 51.0 378.400085 48.0 394.0867 56.0 556.345215 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329674 PEPMASS=390.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 192.0277 Da; putative annotation: N/A; putative formula: C7H12O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329674 SCANS=8135 71.013199 29.0 81.034103 68.0 82.029404 319.0 83.013397 11.0 84.044899 22.0 85.029099 46.0 92.050201 48.0 93.033798 20.0 94.029503 92.0 95.013298 11.0 98.0606 17.0 99.0084 134.0 107.037102 19.0 108.045097 774.0 109.0289 23.0 110.0243 20.0 110.060699 49.0 111.008102 35.0 111.044701 16.0 112.040001 233.0 112.987602 116.0 124.040001 77.0 126.055901 42.0 129.0186 20.0 134.0242 11.0 135.163406 11.0 136.039902 999.0 142.998093 311.0 154.050201 15.0 155.027603 16.0 173.008606 111.0 187.132996 43.0 198.040298 210.0 249.069901 68.0 319.676788 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329675 PEPMASS=323.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 57.96 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329675 SCANS=8136 53.924099 21.0 59.014198 21.0 60.7052 22.0 65.5709 22.0 73.9767 22.0 92.051201 44.0 103.055099 20.0 117.7724 20.0 128.035904 55.0 135.057297 88.0 135.080093 25.0 136.040802 316.0 160.843201 31.0 177.104202 118.0 203.083206 31.0 221.094406 280.0 243.076706 28.0 247.073898 66.0 265.084015 999.0 269.053986 23.0 279.039093 29.0 283.887695 23.0 286.929901 33.0 287.065704 290.0 305.020691 48.0 323.113098 52.0 323.152588 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329676 PEPMASS=765.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sacubitrilat (delta mass: 383.1743 Da; putative annotation: N/A; putative formula: C23H29NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_106NEG:scan:5534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329676 SCANS=8137 98.0252 481.0 99.0093 168.0 114.056801 42.0 116.036102 29.0 167.087906 176.0 221.135406 31.0 264.141815 21.0 265.125793 226.0 282.152405 268.0 364.158691 117.0 382.169495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329677 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 13.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329677 SCANS=8138 59.013802 171.0 79.959099 16.0 122.036598 54.0 137.060196 245.0 138.064499 32.0 162.022903 43.0 175.021698 16.0 179.036606 41.0 180.061096 15.0 181.050201 609.0 182.052704 96.0 183.056 16.0 189.003098 14.0 189.060394 16.0 197.044601 22.0 203.025696 22.0 204.993301 17.0 211.060806 17.0 212.072601 17.0 217.016907 165.0 218.016998 17.0 218.993195 30.0 222.989594 105.0 225.062302 22.0 235.025803 18.0 239.002502 21.0 239.951401 57.0 244.971298 26.0 247.077698 22.0 250.147797 28.0 251.098404 16.0 253.228195 19.0 254.063095 25.0 254.973694 48.0 255.231705 194.0 256.234711 56.0 257.103302 16.0 258.991089 57.0 259.116913 17.0 260.178589 27.0 260.940704 21.0 261.006897 999.0 262.012085 211.0 262.074402 15.0 263.003906 130.0 264.006897 22.0 264.0383 17.0 269.112305 35.0 269.244598 38.0 274.981415 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329678 PEPMASS=312.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 35.7585 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329678 SCANS=8139 70.030098 20.0 71.049202 62.0 87.056 38.0 99.045601 13.0 116.076202 22.0 130.034103 31.0 146.082001 923.0 147.061798 53.0 149.060104 16.0 185.006699 27.0 217.118393 213.0 241.072906 31.0 243.136093 31.0 277.120789 999.0 312.881989 59.0 313.161896 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329679 PEPMASS=307.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329679 SCANS=8140 58.004398 200.0 59.012199 88.0 60.9916 12.0 72.9916 10.0 73.028 42.0 81.033203 12.0 95.048798 12.0 102.955299 14.0 120.056801 19.0 159.116806 317.0 165.091095 14.0 167.143097 19.0 175.112 26.0 177.127502 748.0 195.138199 689.0 221.118195 12.0 239.128494 999.0 307.116394 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329680 PEPMASS=510.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoorientin (delta mass: 63.0161 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329680 SCANS=8141 285.039703 24.0 297.040009 58.0 299.056793 50.0 326.003693 12.0 327.051697 770.0 339.051392 24.0 357.06189 264.0 369.0625 30.0 393.061096 18.0 399.064697 10.0 411.077393 12.0 447.093414 999.0 464.22049 34.0 510.09021 68.0 510.210999 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329681 PEPMASS=721.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 238.2288 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:70_SUN_Heart_LIPIDS_NEG_2:scan:3403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329681 SCANS=8142 78.958397 191.0 96.9692 10.0 152.995697 114.0 171.006393 36.0 255.232803 999.0 256.236298 212.0 257.239014 16.0 279.233185 53.0 283.263885 45.0 303.232697 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329682 PEPMASS=653.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.147 Da; putative annotation: N/A; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329682 SCANS=8143 51.2859 36.0 53.880699 34.0 58.110001 44.0 67.3992 42.0 74.070099 42.0 83.049797 141.0 86.191902 58.0 96.381798 45.0 111.447601 45.0 111.869301 45.0 118.8564 44.0 119.755898 49.0 121.029602 128.0 129.080704 58.0 131.811798 51.0 141.214996 44.0 183.248199 49.0 189.092194 187.0 203.071304 64.0 205.086899 173.0 274.433197 44.0 275.393585 54.0 290.359314 65.0 299.250885 46.0 308.7258 49.0 311.129089 193.0 327.123505 66.0 341.139099 999.0 341.15979 58.0 342.1427 184.0 463.953186 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329683 PEPMASS=327.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_A10_n:scan:17 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329683 SCANS=8144 52.634102 21.0 54.441502 20.0 56.0327 26.0 61.7677 22.0 63.800201 26.0 65.8479 23.0 68.996498 25.0 73.998596 23.0 78.957802 198.0 80.095901 22.0 81.522697 27.0 91.941902 25.0 94.469704 27.0 96.968498 999.0 101.498703 27.0 102.9478 68.0 138.979401 80.0 146.937805 103.0 152.346603 33.0 160.961502 81.0 168.990295 70.0 186.938507 104.0 190.927994 57.0 190.972397 329.0 197.3293 26.0 217.284607 24.0 220.9832 42.0 236.419098 27.0 254.882004 33.0 259.02301 225.0 277.743286 32.0 293.007996 25.0 326.189087 99.0 327.180695 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329684 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 428.2407 Da; putative annotation: N/A; putative formula: C22H36O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329684 SCANS=8145 53.834702 61.0 59.013802 999.0 68.241898 61.0 68.995796 82.0 71.013901 484.0 73.029503 218.0 79.502098 57.0 85.029503 203.0 89.024498 564.0 91.457397 232.0 91.463699 344.0 97.3675 58.0 99.008797 176.0 101.024597 371.0 113.024399 147.0 119.035004 89.0 131.034805 118.0 149.045807 230.0 154.848801 69.0 161.045898 192.0 173.243698 77.0 189.242004 75.0 191.055496 81.0 197.960007 82.0 219.736801 74.0 221.099197 73.0 321.990509 84.0 399.238586 230.0 404.309906 96.0 440.723389 83.0 447.264496 95.0 455.614807 84.0 531.281189 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329685 PEPMASS=149.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 5.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S028:scan:19350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329685 SCANS=8146 115.041901 34.0 115.051697 85.0 116.048798 103.0 143.599899 156.0 144.045197 999.0 145.046097 176.0 146.052399 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329686 PEPMASS=476.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 149.7519 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:12484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329686 SCANS=8147 57.086899 77.0 57.6744 77.0 59.013 142.0 61.705299 88.0 68.715698 82.0 77.761803 110.0 78.013397 90.0 83.049599 381.0 100.855698 96.0 109.029404 138.0 121.029198 321.0 124.795502 103.0 125.0242 153.0 129.100098 96.0 144.977402 102.0 147.045105 155.0 147.204193 99.0 151.003601 93.0 152.996002 100.0 169.013794 146.0 178.998093 146.0 179.071899 130.0 189.614304 100.0 205.0867 999.0 206.090393 204.0 234.820908 106.0 301.035797 297.0 303.409302 128.0 326.708801 111.0 327.124207 829.0 328.127106 271.0 431.278687 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329687 PEPMASS=333.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 180.0793 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:69:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329687 SCANS=8148 83.014397 81.0 87.658997 11.0 109.030602 56.0 112.986702 13.0 125.025101 54.0 130.212708 11.0 137.024597 118.0 151.002899 156.0 153.018707 999.0 164.010696 133.0 172.122192 12.0 189.083893 12.0 209.003204 19.0 267.030212 17.0 297.078491 59.0 315.088501 24.0 333.097809 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329688 PEPMASS=457.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 278.1007 Da; putative annotation: N/A; putative formula: C14H19N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329688 SCANS=8149 55.931999 30.0 59.012501 588.0 71.012497 575.0 73.028 144.0 75.007401 579.0 83.012802 39.0 84.529099 37.0 85.028099 72.0 87.0075 89.0 89.023102 999.0 91.929298 41.0 95.012604 83.0 95.404099 46.0 96.9589 56.0 97.028198 76.0 98.856796 42.0 101.023102 755.0 102.641296 47.0 113.0233 428.0 115.002403 81.0 117.018204 47.0 119.025902 58.0 119.033798 429.0 121.445503 40.0 125.023201 156.0 131.033707 211.0 143.034195 170.0 151.025299 90.0 161.045105 266.0 179.055206 340.0 204.847397 43.0 221.066803 291.0 237.278305 42.0 282.109589 42.0 331.139313 42.0 444.925995 39.0 457.157013 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329689 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 280.1463 Da; putative annotation: N/A; putative formula: C19H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B9:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329689 SCANS=8150 57.033901 929.0 59.0131 450.0 65.258598 145.0 69.734398 146.0 71.013199 312.0 77.628998 168.0 85.0075 351.0 89.0242 663.0 91.921898 262.0 95.532204 150.0 99.044502 244.0 100.007202 158.0 101.0243 781.0 118.707802 175.0 119.035202 150.0 119.860802 189.0 125.024696 256.0 149.060196 187.0 159.042404 174.0 263.590393 186.0 297.148712 223.0 315.161102 999.0 317.65921 176.0 334.981689 196.0 459.201996 303.0 473.339691 171.0 477.214111 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329690 PEPMASS=529.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 176.057 Da; putative annotation: N/A; putative formula: C5H4N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329690 SCANS=8151 133.685104 219.0 155.0327 229.0 170.133408 86.0 173.049698 799.0 179.032898 608.0 191.057404 850.0 217.032501 187.0 353.086609 999.0 528.263489 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329691 PEPMASS=637.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.3731 Da; putative annotation: N/A; putative formula: C30H46N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329691 SCANS=8152 51.264 14.0 57.033001 14.0 59.012501 108.0 61.986698 11.0 71.0121 102.0 72.991699 15.0 75.0075 233.0 78.957603 55.0 85.027901 335.0 87.007202 82.0 89.0233 44.0 92.6567 21.0 92.662598 27.0 95.012703 67.0 99.007103 175.0 101.023499 13.0 103.002502 96.0 113.023399 999.0 115.001999 56.0 117.017799 136.0 129.018097 67.0 139.002106 13.0 152.994095 19.0 157.012894 66.0 163.076096 283.0 171.005005 40.0 171.1026 15.0 175.024094 234.0 243.702896 11.0 251.252594 11.0 279.232086 145.0 287.14859 10.0 327.216187 18.0 461.360809 373.0 492.141388 18.0 563.50647 15.0 589.355896 10.0 619.387024 23.0 637.401978 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329692 PEPMASS=691.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 364.173 Da; putative annotation: N/A; putative formula: C14H16N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:11202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329692 SCANS=8153 52.064201 34.0 62.882401 33.0 63.012699 30.0 65.529503 30.0 73.470802 31.0 76.820099 33.0 83.049599 243.0 89.102203 36.0 99.909103 34.0 109.029404 81.0 113.024399 49.0 121.029404 354.0 122.056999 39.0 125.023804 33.0 126.529297 31.0 132.5979 37.0 135.044907 43.0 139.112793 49.0 147.045303 166.0 167.592697 39.0 169.014099 64.0 179.071396 135.0 180.767395 33.0 183.102493 51.0 201.113098 615.0 202.116394 52.0 205.0867 793.0 206.089996 95.0 225.113205 52.0 225.810303 41.0 237.992004 38.0 327.123596 999.0 328.127502 166.0 358.230591 42.0 518.770813 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329693 PEPMASS=719.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 392.0871 Da; putative annotation: N/A; putative formula: C26H16O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329693 SCANS=8154 52.442299 40.0 55.021702 33.0 56.687599 33.0 56.999699 30.0 59.013199 94.0 61.899502 36.0 62.418701 35.0 66.688004 34.0 71.0131 51.0 78.158798 36.0 78.207001 35.0 83.049896 251.0 89.024101 100.0 91.9142 97.0 96.259102 40.0 109.029503 49.0 112.570602 39.0 118.105103 46.0 121.029503 317.0 125.024696 44.0 147.044998 116.0 155.614197 45.0 169.014496 99.0 179.071106 88.0 193.050797 86.0 196.8452 45.0 205.087006 689.0 206.0905 115.0 211.134003 299.0 213.871094 40.0 235.062103 65.0 273.379791 38.0 315.825409 46.0 327.12381 999.0 328.127197 193.0 397.135101 49.0 433.910095 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329694 PEPMASS=879.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 700.3505 Da; putative annotation: N/A; putative formula: C35H58O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329694 SCANS=8155 58.629299 140.0 59.0131 979.0 69.605499 136.0 71.0131 528.0 82.516197 139.0 85.028999 422.0 89.024002 599.0 101.0243 484.0 103.699699 144.0 113.024399 516.0 115.840897 182.0 119.034897 169.0 119.492302 146.0 134.210205 179.0 137.531494 141.0 179.056793 234.0 221.0672 346.0 311.673889 159.0 662.237671 215.0 833.406982 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329695 PEPMASS=637.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bestatin (delta mass: 330.1548 Da; putative annotation: N/A; putative formula: C14H26N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329695 SCANS=8156 72.008904 14.0 72.992996 80.0 86.024498 20.0 114.0923 260.0 115.055099 25.0 118.065903 15.0 127.076103 22.0 130.087097 991.0 131.050201 64.0 133.065796 98.0 142.087097 103.0 144.102905 109.0 146.060394 15.0 153.103104 15.0 158.082108 18.0 170.081207 22.0 176.071198 14.0 188.092896 37.0 246.1492 26.0 263.176086 86.0 307.165985 999.0 637.320496 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329696 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 32.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S020:scan:3602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329696 SCANS=8157 101.025497 45.0 113.022003 44.0 119.034599 31.0 134.036697 42.0 149.062103 31.0 161.044006 57.0 175.0271 66.0 179.053497 104.0 193.052994 101.0 196.069305 39.0 215.0336 119.0 227.102203 42.0 325.113708 50.0 341.10849 999.0 342.113586 113.0 343.115509 31.0 343.139008 31.0 367.123688 33.0 368.15799 86.0 369.083496 469.0 369.140411 64.0 370.089813 226.0 370.124298 70.0 370.151611 32.0 371.102692 353.0 371.145813 59.0 372.103699 70.0 373.081604 113.0 373.133209 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329697 PEPMASS=1248.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiculisporic acid (delta mass: 921.0024 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_3158:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329697 SCANS=8158 124.016098 66.0 145.014206 26.0 211.207108 46.0 221.193604 65.0 237.191193 15.0 239.201599 999.0 240.206207 70.0 255.197098 215.0 256.200806 12.0 265.181091 615.0 266.187012 36.0 283.190613 351.0 284.196503 43.0 327.182495 793.0 328.184692 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329698 PEPMASS=663.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 494.1271 Da; putative annotation: N/A; putative formula: C19H26O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329698 SCANS=8159 50.9342 11.0 57.034 24.0 62.131401 11.0 65.002701 22.0 81.034302 21.0 83.013603 93.0 96.942902 11.0 97.0299 13.0 107.013901 54.0 122.478798 11.0 125.024399 561.0 133.089996 11.0 136.867493 12.0 137.041107 13.0 138.695694 15.0 139.039597 13.0 149.024399 16.0 151.003799 617.0 167.034897 15.0 168.006607 33.0 169.014297 208.0 175.003403 73.0 179.820297 14.0 193.014603 26.0 211.025406 17.0 266.826813 12.0 298.575989 12.0 319.927094 15.0 331.067413 999.0 588.998413 14.0 634.676514 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329699 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxy-1,4-benzenediol (delta mass: 204.0633 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-3-436-3-S_IR02__285:scan:4022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329699 SCANS=8160 51.427898 48.0 55.4608 65.0 59.012402 132.0 83.012398 65.0 84.968201 58.0 111.008003 70.0 123.007401 230.0 124.015404 585.0 138.031204 139.0 139.038895 999.0 212.143906 65.0 260.133698 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329700 PEPMASS=1156.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306013 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 579.127 Da; putative annotation: N/A; putative formula: C33H26NO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329700 SCANS=8161 116.642799 76.0 125.027 76.0 127.855904 81.0 128.536407 67.0 145.287903 63.0 146.910507 67.0 149.313293 70.0 184.874802 74.0 191.295807 67.0 192.757004 65.0 205.927597 74.0 245.043594 89.0 258.0672 76.0 286.982208 74.0 287.056305 294.0 289.072205 344.0 302.533386 100.0 328.211914 94.0 383.38681 74.0 397.912506 65.0 400.566711 67.0 407.076111 364.0 408.084991 126.0 425.088501 919.0 426.088409 142.0 427.088898 111.0 449.446899 74.0 451.098999 159.0 464.566193 76.0 485.823914 76.0 503.06839 65.0 518.503784 72.0 576.888123 68.0 577.134399 999.0 578.136414 205.0 579.145508 70.0 586.819275 67.0 642.415405 74.0 672.605225 65.0 700.07489 74.0 731.441223 78.0 753.617798 63.0 875.251526 122.0 944.231689 65.0 960.599609 74.0 1020.886902 72.0 1041.715332 89.0 1048.200439 76.0 1050.865112 63.0 1071.016968 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329701 PEPMASS=505.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.6711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329701 SCANS=8162 51.134899 12.0 58.633301 11.0 59.010899 20.0 59.012501 438.0 59.888699 11.0 65.761398 24.0 65.763 209.0 71.012299 82.0 77.523399 12.0 89.022903 222.0 94.923798 74.0 101.023102 77.0 102.724297 12.0 104.372299 11.0 107.4412 12.0 113.022697 67.0 116.970901 54.0 118.968201 12.0 119.033501 84.0 133.503601 11.0 140.010498 17.0 141.015198 12.0 149.044495 12.0 161.0448 69.0 177.0914 66.0 179.054703 250.0 180.058701 14.0 196.037094 12.0 219.215698 11.0 223.018799 11.0 242.175797 45.0 255.231796 15.0 267.232391 114.0 277.218201 21.0 279.232086 57.0 281.247986 756.0 283.265106 15.0 309.278595 25.0 341.108398 999.0 341.221588 47.0 342.111603 159.0 343.411285 12.0 363.091492 86.0 398.268707 11.0 407.078186 13.0 445.092712 16.0 445.368896 64.0 505.331085 23.0 505.368805 16.0 505.498199 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329702 PEPMASS=498.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.0388 Da; putative annotation: N/A; putative formula: C12H9N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_113NEG:scan:3527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329702 SCANS=8163 63.760399 24.0 71.014 73.0 75.008904 54.0 75.096901 27.0 85.030098 393.0 87.009201 34.0 95.014603 240.0 99.009499 171.0 100.189697 24.0 102.886803 24.0 103.004204 45.0 103.955597 28.0 113.007599 359.0 113.025299 999.0 115.004402 38.0 125.007599 218.0 129.020096 31.0 152.028305 41.0 167.672607 26.0 170.413696 31.0 175.026596 226.0 219.261597 27.0 221.380798 29.0 268.949585 22.0 276.568115 26.0 278.043793 513.0 285.080811 26.0 454.078003 174.0 498.067505 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329703 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 42.9945 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:fumigatus+Cu_deltacrmA_neg:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329703 SCANS=8164 61.986599 104.0 67.096603 113.0 96.044098 303.0 108.044296 285.0 122.023201 206.0 123.043503 134.0 124.038803 333.0 124.047302 154.0 132.044205 287.0 137.022705 153.0 144.065598 287.0 150.055206 527.0 154.485703 116.0 155.754196 115.0 167.993805 113.0 168.030106 121.0 168.065399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329704 PEPMASS=1328.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 537.5132 Da; putative annotation: N/A; putative formula: C35H63N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329704 SCANS=8165 140.011795 47.0 196.038605 27.0 229.197006 18.0 283.242706 80.0 283.265594 325.0 284.271088 34.0 327.233307 469.0 328.237396 49.0 462.301514 17.0 480.309998 81.0 790.540588 999.0 791.543396 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329705 PEPMASS=357.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 192.0999 Da; putative annotation: N/A; putative formula: C8H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329705 SCANS=8166 92.026299 36.0 93.034103 186.0 95.013496 27.0 108.0215 32.0 136.016403 57.0 137.0242 132.0 165.055496 999.0 357.260101 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329706 PEPMASS=358.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU096553 3-Phenoxybenzoic acid (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:7704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329706 SCANS=8167 52.3396 94.0 60.4585 86.0 66.605698 95.0 91.018799 828.0 91.9067 103.0 91.911903 121.0 93.0345 999.0 94.0867 102.0 94.981003 95.0 95.013702 112.0 102.532303 89.0 103.920197 131.0 115.199203 103.0 115.920898 107.0 121.029701 235.0 130.943802 185.0 135.008896 563.0 138.9487 179.0 153.019302 410.0 168.886307 109.0 169.065903 362.0 198.969803 885.0 213.056 615.0 268.990692 277.0 308.483704 115.0 310.618011 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329707 PEPMASS=289.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 128.0619 Da; putative annotation: N/A; putative formula: C4H9N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329707 SCANS=8168 50.919899 45.0 53.509201 39.0 56.5504 48.0 57.044701 60.0 117.048302 363.0 120.011299 47.0 123.641701 42.0 127.050499 72.0 161.038193 999.0 183.847702 60.0 186.593597 45.0 211.034805 64.0 245.088898 77.0 289.096802 60.0 289.114594 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329708 PEPMASS=711.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 532.166 Da; putative annotation: N/A; putative formula: C21H32N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096983_n:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329708 SCANS=8169 54.203602 81.0 57.629002 100.0 59.012402 391.0 70.805702 95.0 71.012299 206.0 86.697998 118.0 87.007301 158.0 89.022598 541.0 96.182404 103.0 96.958801 999.0 101.023102 601.0 113.023201 294.0 119.033798 201.0 125.023598 109.0 126.733704 111.0 131.033997 166.0 143.033798 122.0 161.044495 260.0 179.054993 704.0 191.515503 107.0 205.528595 129.0 207.050705 252.0 221.065796 169.0 264.682495 116.0 372.129211 124.0 383.120514 437.0 397.15509 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329709 PEPMASS=724.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 545.5176 Da; putative annotation: N/A; putative formula: C36H67NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:3140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329709 SCANS=8170 50.0485 161.0 53.7747 121.0 54.4715 119.0 58.367699 139.0 58.904099 182.0 59.012199 999.0 60.804901 154.0 67.4645 146.0 71.012199 737.0 85.027496 249.0 89.022903 850.0 101.023003 941.0 109.112099 162.0 111.239601 188.0 113.022697 305.0 119.032898 346.0 283.263306 215.0 308.29541 297.0 448.513885 223.0 562.517578 370.0 566.775024 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329710 PEPMASS=421.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 246.1249 Da; putative annotation: N/A; putative formula: C9H19N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329710 SCANS=8171 57.033199 65.0 59.012299 293.0 62.510201 54.0 71.012299 147.0 75.007004 88.0 85.027901 596.0 89.022797 99.0 95.011803 103.0 99.007103 135.0 103.002602 67.0 113.022697 527.0 167.552597 66.0 175.023895 79.0 183.117401 452.0 201.127304 205.0 245.118103 999.0 262.324402 62.0 263.079193 61.0 301.708496 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329711 PEPMASS=413.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 234.1102 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329711 SCANS=8172 55.017502 37.0 57.033298 57.0 57.4618 34.0 59.012501 863.0 67.942802 36.0 68.099098 37.0 69.922897 122.0 69.927101 72.0 71.012398 665.0 72.9916 72.0 73.028 115.0 83.012398 81.0 85.028099 180.0 87.007301 46.0 89.023102 347.0 96.778702 47.0 99.0075 75.0 101.023003 436.0 113.022903 200.0 119.033302 173.0 143.033798 57.0 161.044601 204.0 169.657898 36.0 178.2677 38.0 179.054504 94.0 193.965897 39.0 204.385101 35.0 251.113495 549.0 287.905914 42.0 412.822205 147.0 413.112488 77.0 413.165894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329712 PEPMASS=962.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 621.1785 Da; putative annotation: N/A; putative formula: C39H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-2_Neg_high:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329712 SCANS=8173 113.023201 33.0 119.033203 39.0 119.033897 43.0 143.033798 33.0 161.043594 34.0 161.044693 34.0 178.287094 52.0 178.288406 61.0 178.289703 43.0 179.051193 51.0 179.052505 112.0 179.053696 179.0 179.054993 192.0 179.056305 126.0 179.057602 62.0 180.056 34.0 180.057297 54.0 180.058594 51.0 180.059799 31.0 237.0896 35.0 341.093811 52.0 341.097198 185.0 341.100494 494.0 341.103912 827.0 341.1073 999.0 341.110687 729.0 341.114105 406.0 341.117401 125.0 341.120789 32.0 342.100311 105.0 342.103699 301.0 342.107086 509.0 342.110504 641.0 342.113892 486.0 342.11731 279.0 342.120697 90.0 343.104492 71.0 343.10791 127.0 343.111298 174.0 343.114685 146.0 343.118103 87.0 343.121613 34.0 344.109711 45.0 344.113098 70.0 344.116486 68.0 344.119995 42.0 620.151123 49.0 620.159424 72.0 620.167725 70.0 620.176025 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329713 PEPMASS=275.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetosyringone (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:6119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329713 SCANS=8174 137.024796 65.0 165.0186 346.0 166.023499 39.0 179.475693 32.0 180.042801 999.0 180.090897 11.0 181.044601 146.0 195.065994 498.0 195.090897 12.0 196.069702 82.0 231.110199 13.0 275.019287 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329714 PEPMASS=386.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 61.0432 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:17699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329714 SCANS=8175 79.961403 64.0 124.013298 40.0 183.011597 370.0 184.023499 61.0 325.186615 999.0 343.280914 50.0 386.239807 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329715 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308136 Caffeyl alcohol (delta mass: 162.0518 Da; putative annotation: N/A; putative formula: C3H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329715 SCANS=8176 101.039398 63.0 129.035004 620.0 130.0354 213.0 147.044403 999.0 165.053497 541.0 166.059006 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329716 PEPMASS=586.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 407.14 Da; putative annotation: N/A; putative formula: C22H22N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329716 SCANS=8177 56.987499 61.0 59.010201 51.0 59.012501 536.0 67.966904 60.0 71.012398 412.0 72.310898 60.0 73.028297 96.0 85.027901 151.0 89.022903 999.0 91.801697 213.0 99.007301 107.0 100.721802 66.0 101.023003 630.0 101.958504 63.0 112.515602 86.0 112.9842 191.0 113.022499 353.0 119.0336 361.0 125.023003 92.0 147.013 98.0 161.044205 128.0 179.055206 274.0 181.164795 68.0 181.521301 68.0 181.5401 77.0 189.111603 68.0 221.066406 237.0 283.830505 74.0 383.119507 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329717 PEPMASS=421.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 228.0185 Da; putative annotation: N/A; putative formula: C9H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329717 SCANS=8178 61.987 14.0 91.799202 10.0 109.027901 13.0 133.028397 21.0 137.023193 29.0 161.0233 47.0 178.026398 19.0 192.042007 33.0 193.049805 999.0 194.052994 14.0 300.39801 11.0 379.153015 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329718 PEPMASS=391.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 222.1618 Da; putative annotation: N/A; putative formula: C14H22O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329718 SCANS=8179 57.033298 32.0 121.028099 12.0 123.0438 243.0 137.023407 15.0 149.0233 107.0 150.031097 144.0 151.038803 999.0 152.042496 11.0 152.082993 13.0 163.075607 35.0 167.1064 23.0 191.070496 120.0 359.185913 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329719 PEPMASS=409.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 260.0834 Da; putative annotation: N/A; putative formula: C10H16N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329719 SCANS=8180 56.781898 50.0 59.014099 516.0 63.285599 53.0 71.014099 350.0 73.0299 116.0 81.614304 50.0 85.030403 67.0 89.024696 823.0 92.9282 97.0 98.326897 53.0 99.009003 122.0 100.934196 261.0 101.024696 279.0 111.9981 52.0 113.0252 158.0 119.035896 72.0 123.045601 839.0 131.035797 143.0 149.046204 267.0 161.046295 105.0 168.810104 56.0 172.954407 72.0 191.056595 62.0 199.007599 93.0 211.098694 999.0 278.981689 73.0 279.983887 69.0 313.041687 92.0 333.006989 56.0 347.046295 146.0 363.047791 168.0 363.168213 113.0 373.15271 86.0 409.126587 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329720 PEPMASS=1172.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 688.9395 Da; putative annotation: N/A; putative formula: C22H15N3O15S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:5458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329720 SCANS=8181 53.697102 29.0 53.8083 13.0 78.959099 21.0 152.996002 210.0 153.999298 14.0 171.006393 15.0 179.028702 17.0 183.077896 37.0 227.032593 61.0 228.035706 11.0 245.042694 12.0 253.216995 12.0 255.233093 999.0 256.236603 363.0 483.272614 568.0 484.276215 335.0 485.280487 10.0 1038.116089 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329721 PEPMASS=689.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 376.204 Da; putative annotation: N/A; putative formula: C25H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_M_2_2:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329721 SCANS=8182 156.979706 34.0 169.124893 31.0 227.207794 63.0 255.233093 57.0 267.231598 29.0 285.103088 127.0 313.134705 455.0 327.105286 98.0 331.136993 33.0 355.136414 11.0 465.236115 116.0 497.276398 40.0 525.243225 27.0 525.271606 999.0 537.2724 174.0 539.300476 56.0 629.325012 396.0 689.458984 252.0 689.489929 252.0 689.513184 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329722 PEPMASS=219.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Gly (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1690_Ld1s_plus_ABX_gut_P79_20200815044303:scan:43 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329722 SCANS=8183 58.024799 25.0 71.0084 27.0 72.0037 14.0 74.019699 551.0 84.005798 19.0 85.037598 31.0 87.053596 257.0 88.037598 41.0 92.926399 23.0 99.008003 18.0 104.034599 20.0 111.055397 12.0 113.034698 29.0 118.050301 29.0 122.951103 18.0 127.0504 15.0 131.045395 999.0 145.060806 87.0 157.060898 43.0 161.056 17.0 175.071701 236.0 219.062607 19.0 219.080597 16.0 219.098404 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329723 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 104.0473 Da; putative annotation: Erythritol; LC-tDDA; CE10; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329723 SCANS=8184 57.0341 18.0 59.0131 999.0 59.0168 48.0 71.0131 631.0 71.017799 32.0 72.992599 28.0 73.028702 89.0 74.024002 74.0 75.008301 30.0 80.849098 13.0 83.0131 72.0 84.419899 14.0 85.028801 197.0 87.008301 26.0 89.023598 559.0 89.029999 16.0 95.0131 48.0 97.859596 15.0 99.008102 26.0 101.023598 521.0 102.026901 16.0 103.003403 14.0 104.0345 334.0 104.238602 14.0 113.023598 265.0 119.034103 193.0 119.4468 16.0 121.049797 347.0 122.053802 14.0 131.0345 33.0 143.034302 64.0 154.8004 15.0 159.029297 28.0 161.044601 178.0 173.533905 69.0 173.552002 40.0 178.058594 18.0 179.055405 84.0 181.005493 14.0 216.779404 15.0 242.912003 17.0 283.067291 34.0 283.102905 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329724 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run938:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329724 SCANS=8185 55.018299 90.0 57.033901 73.0 58.005199 41.0 59.0131 198.0 69.033997 25.0 71.013298 868.0 72.992699 77.0 73.028999 255.0 75.008202 16.0 77.099503 10.0 81.034302 12.0 83.013496 253.0 84.113098 10.0 85.029198 476.0 87.008499 33.0 89.024101 54.0 95.013702 61.0 97.029297 42.0 99.008698 107.0 101.024399 622.0 103.0401 33.0 112.547897 16.0 113.024399 205.0 119.034698 32.0 121.029099 14.0 125.024597 55.0 134.263 12.0 143.034698 48.0 145.050293 14.0 158.341003 12.0 159.029999 48.0 161.045502 463.0 163.061295 27.0 193.171494 13.0 247.082108 42.0 269.102997 999.0 286.281006 12.0 288.49881 12.0 313.497986 11.0 415.160889 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329725 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2092 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:12458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329725 SCANS=8186 57.801701 82.0 59.013199 299.0 63.050999 82.0 68.715797 99.0 70.545601 86.0 71.013397 369.0 71.753304 92.0 73.029099 186.0 74.185997 85.0 89.0242 360.0 91.9133 169.0 93.634697 106.0 101.0243 364.0 106.608498 88.0 107.763 110.0 113.024399 173.0 127.942001 90.0 146.961395 146.0 174.956406 293.0 179.283905 102.0 191.608505 106.0 194.746399 102.0 197.757401 103.0 228.546997 99.0 232.308899 97.0 275.202087 213.0 293.212097 999.0 294.216187 298.0 314.893494 127.0 317.212006 154.0 360.823792 118.0 398.448395 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329726 PEPMASS=505.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329726 SCANS=8187 55.018398 30.0 57.034 19.0 58.005299 72.0 59.0103 38.0 59.013199 476.0 59.674198 18.0 63.024399 17.0 66.727501 18.0 69.597397 22.0 71.013298 912.0 72.992599 116.0 73.028999 112.0 83.013496 63.0 85.029198 210.0 87.008301 96.0 89.024101 732.0 95.013603 87.0 99.008598 28.0 101.0243 720.0 113.0243 297.0 119.035004 282.0 125.0243 49.0 131.034607 81.0 143.034897 83.0 148.573303 20.0 149.045197 34.0 160.016602 34.0 161.045502 273.0 174.040298 27.0 175.040207 27.0 179.056107 999.0 221.066696 212.0 245.111298 18.0 251.191193 21.0 324.58551 23.0 375.539612 22.0 445.171814 551.0 461.14389 28.0 505.317108 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329727 PEPMASS=396.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329727 SCANS=8188 59.0135 24.0 71.013802 18.0 72.992897 56.0 89.0243 32.0 92.0653 15.0 92.928001 21.0 101.0243 21.0 103.0037 31.0 112.985497 90.0 113.0242 56.0 131.035095 28.0 139.001099 80.0 140.980606 65.0 175.025208 19.0 192.973999 68.0 193.035294 999.0 246.981506 38.0 260.961395 67.0 261.022797 207.0 288.56189 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329728 PEPMASS=370.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 195.0345 Da; putative annotation: N/A; putative formula: C11H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329728 SCANS=8189 57.034302 37.0 59.0135 157.0 59.632401 32.0 60.0839 35.0 60.695599 35.0 62.7547 52.0 71.013802 87.0 75.0084 66.0 85.029503 339.0 95.013702 125.0 99.008598 134.0 100.302002 42.0 103.0037 86.0 113.024399 999.0 115.003799 64.0 115.280502 48.0 117.019402 94.0 128.648804 42.0 129.018997 68.0 139.646301 38.0 148.322906 48.0 162.0224 58.0 166.482101 40.0 175.0242 206.0 179.005203 138.0 180.067001 97.0 194.028107 848.0 194.054993 62.0 260.022614 333.0 271.138092 48.0 344.558502 47.0 370.058594 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329729 PEPMASS=857.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 694.3932 Da; putative annotation: N/A; putative formula: C37H58O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_12RF6327_NEG:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329729 SCANS=8190 61.6689 18.0 67.4972 21.0 68.755302 31.0 68.758301 32.0 71.012497 128.0 72.9916 37.0 73.028 78.0 85.028 67.0 86.218803 21.0 86.427399 23.0 87.007599 23.0 89.023003 223.0 99.0075 34.0 101.023102 367.0 103.038696 300.0 109.560898 19.0 113.022903 37.0 115.038803 50.0 119.033798 191.0 127.038902 22.0 131.033707 100.0 143.033905 153.0 145.049393 76.0 148.863602 20.0 163.060196 999.0 205.070908 303.0 221.889297 20.0 247.058502 38.0 247.082199 476.0 307.10321 326.0 325.114197 370.0 418.79071 21.0 485.326202 101.0 490.745911 19.0 503.337402 106.0 545.345825 85.0 713.034485 23.0 733.414795 39.0 802.712097 24.0 811.447327 203.0 857.452881 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329730 PEPMASS=829.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.3692 Da; putative annotation: N/A; putative formula: C37H46N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329730 SCANS=8191 59.012501 219.0 67.650398 742.0 71.012497 489.0 89.023003 451.0 101.0233 276.0 113.0233 258.0 119.0336 222.0 129.751099 116.0 144.507599 136.0 159.029495 143.0 161.0448 216.0 179.054306 126.0 188.125397 130.0 191.056198 166.0 259.486694 139.0 430.296387 118.0 573.04657 121.0 591.237488 128.0 617.953918 141.0 783.417725 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329731 PEPMASS=723.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 560.3567 Da; putative annotation: N/A; putative formula: C30H56O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329731 SCANS=8192 58.004601 50.0 59.012501 481.0 71.012497 244.0 72.991798 70.0 73.0243 10.0 73.028099 123.0 85.028099 109.0 87.007202 13.0 89.023003 377.0 89.028603 18.0 101.023003 268.0 103.038696 377.0 109.028099 12.0 119.0336 176.0 127.038696 75.0 145.0495 168.0 161.044693 14.0 163.060104 999.0 171.123199 16.0 171.137894 401.0 197.1539 443.0 213.148407 18.0 239.165894 14.0 280.229889 10.0 333.192596 60.0 359.208496 18.0 361.223114 23.0 465.46051 12.0 513.342224 241.0 572.156494 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329732 PEPMASS=514.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 173.0237 Da; putative annotation: N/A; putative formula: CH3N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329732 SCANS=8193 55.794201 22.0 59.012199 74.0 61.986801 24.0 71.0121 95.0 87.007103 134.0 89.022697 232.0 92.190598 70.0 96.968002 99.0 101.022797 84.0 101.401001 24.0 102.092102 25.0 113.023003 67.0 119.033401 78.0 122.023201 110.0 128.070297 44.0 143.147995 31.0 161.045593 34.0 170.900803 77.0 172.015594 225.0 172.060303 391.0 174.609299 29.0 179.054794 142.0 185.588806 28.0 215.032394 198.0 304.962311 32.0 317.234497 30.0 341.066895 33.0 341.108612 999.0 377.085297 953.0 381.565002 30.0 431.537109 30.0 502.928711 33.0 510.241394 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329733 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.058 Da; putative annotation: N/A; putative formula: C5H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:9262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329733 SCANS=8194 58.387199 84.0 59.013 999.0 61.465801 85.0 62.439201 86.0 71.0131 208.0 73.830902 84.0 83.049599 409.0 86.810097 91.0 87.019302 94.0 89.023804 191.0 94.126099 121.0 97.029198 90.0 101.024101 595.0 109.698601 100.0 113.0243 98.0 116.7192 89.0 119.034798 230.0 121.029404 301.0 121.080597 92.0 125.024498 184.0 137.024597 92.0 138.098495 109.0 169.013901 518.0 172.940506 93.0 174.691406 114.0 176.116196 110.0 189.091995 362.0 202.240204 104.0 205.0867 364.0 215.143402 123.0 223.133301 774.0 229.767395 107.0 267.123901 278.0 300.998108 99.0 311.128906 893.0 345.020508 104.0 368.404999 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329734 PEPMASS=459.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.0372 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329734 SCANS=8195 59.013 40.0 71.0131 30.0 83.049599 759.0 89.023804 59.0 93.033997 15.0 121.029198 366.0 147.044907 73.0 189.091797 999.0 205.0867 168.0 217.0867 18.0 311.128601 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329735 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H5:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329735 SCANS=8196 59.013 479.0 71.013199 440.0 80.840401 147.0 84.124702 182.0 85.726997 141.0 89.023903 999.0 101.0243 503.0 103.934097 154.0 113.0243 229.0 131.035004 715.0 149.045593 723.0 179.005005 197.0 191.055695 404.0 249.040604 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329736 PEPMASS=387.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 185.006 Da; putative annotation: N/A; putative formula: C7H8NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329736 SCANS=8197 53.264198 12.0 57.034801 14.0 59.014 21.0 59.8116 12.0 63.491699 11.0 72.993103 15.0 73.0298 16.0 78.701103 13.0 80.965202 16.0 87.008904 20.0 113.024597 13.0 115.040199 14.0 121.833 13.0 125.060501 19.0 149.097702 14.0 151.076401 17.0 174.931503 13.0 175.113495 14.0 191.070602 13.0 193.086899 26.0 202.068604 13.0 202.078705 999.0 203.082596 112.0 219.1035 20.0 237.113098 29.0 281.102814 56.0 299.112 27.0 307.082886 22.0 307.118408 13.0 325.092102 49.0 325.130798 28.0 343.105011 77.0 343.129089 17.0 343.136688 27.0 345.691711 15.0 369.082306 76.0 369.116394 18.0 387.092285 420.0 387.128815 332.0 387.165405 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329737 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 402.1678 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D12:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329737 SCANS=8198 53.5159 78.0 59.013199 999.0 62.658699 87.0 71.013496 453.0 85.028999 162.0 89.0242 411.0 99.008202 106.0 101.024399 405.0 103.003502 183.0 103.0149 230.0 113.024803 178.0 119.034599 118.0 138.0327 339.0 153.055801 330.0 162.526001 88.0 174.600998 103.0 185.750107 95.0 203.072296 150.0 215.015305 106.0 268.516296 117.0 419.171112 322.0 504.168701 122.0 542.336182 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329738 PEPMASS=441.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 292.19 Da; putative annotation: N/A; putative formula: C15H24N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329738 SCANS=8199 59.012901 408.0 61.987499 97.0 67.044296 102.0 71.012802 999.0 74.023697 143.0 74.632202 92.0 85.028603 329.0 89.023399 749.0 92.854301 90.0 100.789597 93.0 101.023399 159.0 101.640503 96.0 102.018799 271.0 113.023399 273.0 114.055099 365.0 115.002998 252.0 128.033798 484.0 131.033798 957.0 131.042694 105.0 154.0616 104.0 157.2341 111.0 166.087296 304.0 171.076599 705.0 177.076294 894.0 185.093002 181.0 193.425995 115.0 211.1465 157.0 241.117798 118.0 279.127197 111.0 309.119812 771.0 325.223694 142.0 353.064301 130.0 354.097198 143.0 369.218292 208.0 397.207214 143.0 441.156494 94.0 441.235504 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329739 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 166.0274 Da; putative annotation: N/A; putative formula: C9H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329739 SCANS=8200 52.520302 93.0 59.012798 999.0 59.170601 109.0 61.987301 174.0 71.012901 327.0 74.023697 203.0 75.080597 95.0 85.028702 143.0 89.023399 200.0 90.436302 107.0 101.023598 273.0 101.711502 114.0 113.023598 139.0 115.0028 144.0 116.927299 155.0 128.0345 343.0 142.9935 112.0 161.045105 235.0 167.117004 121.0 178.962708 109.0 208.132797 101.0 222.930603 130.0 259.083008 143.0 301.151093 208.0 315.165192 106.0 345.168488 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329740 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 252.1358 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329740 SCANS=8201 59.012501 814.0 61.713501 109.0 67.920898 105.0 70.303398 324.0 70.345703 125.0 71.012398 717.0 79.492302 108.0 85.028198 166.0 89.022903 449.0 96.777496 155.0 101.023003 311.0 113.022797 216.0 119.033798 239.0 124.015602 119.0 125.022797 511.0 138.066605 126.0 140.325394 132.0 152.082794 208.0 153.090302 447.0 161.044403 399.0 166.170105 117.0 168.005798 118.0 169.013199 611.0 179.054596 159.0 205.122498 330.0 223.133606 510.0 240.435898 104.0 253.720901 116.0 385.185303 999.0 392.244904 151.0 431.152802 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329741 PEPMASS=1252.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid (delta mass: 921.0383 Da; putative annotation: N/A; putative formula: C67H132O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8504:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329741 SCANS=8202 119.018898 23.0 123.048103 14.0 125.023804 13.0 163.003998 450.0 164.003998 22.0 167.035004 999.0 168.039505 29.0 177.989197 15.0 193.013794 162.0 194.014801 37.0 211.034393 32.0 213.017899 24.0 229.051407 14.0 240.050797 10.0 243.066193 38.0 269.046387 263.0 270.044189 12.0 287.056213 896.0 288.064789 75.0 331.046997 239.0 331.162903 10.0 332.050201 32.0 459.152405 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329742 PEPMASS=323.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 234.0293 Da; putative annotation: N/A; putative formula: C8H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329742 SCANS=8203 55.019001 59.0 55.145302 21.0 57.0345 38.0 58.006001 91.0 58.247101 19.0 59.010502 31.0 59.013901 999.0 59.545101 19.0 71.009499 30.0 71.014 819.0 72.993202 151.0 73.029503 28.0 73.610703 20.0 78.111198 17.0 83.013901 55.0 85.029503 190.0 87.009003 242.0 89.024597 672.0 93.768898 22.0 95.013702 55.0 101.024597 524.0 112.9011 19.0 113.024498 302.0 119.035103 383.0 125.024803 43.0 131.035294 62.0 143.035294 94.0 149.046097 30.0 161.045898 102.0 161.082901 30.0 179.050705 60.0 187.924103 19.0 214.075104 45.0 220.477295 19.0 266.308197 22.0 304.800293 23.0 304.83429 42.0 323.051788 242.0 323.09021 824.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329743 PEPMASS=742.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 401.158 Da; putative annotation: N/A; putative formula: C22H28NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329743 SCANS=8204 59.011002 21.0 71.014099 10.0 72.017197 21.0 73.0261 31.0 87.005798 31.0 89.024399 41.0 97.026604 31.0 101.019096 98.0 102.027298 10.0 103.003502 21.0 107.030098 10.0 113.021896 21.0 114.025101 21.0 115.038902 21.0 119.034302 21.0 120.0345 10.0 125.028 10.0 131.025604 10.0 141.014008 10.0 143.032104 106.0 144.040695 10.0 159.030106 21.0 160.029495 10.0 160.550797 21.0 161.042694 999.0 162.051895 41.0 163.031998 10.0 179.052994 337.0 180.0681 21.0 207.053497 10.0 221.051895 10.0 225.048203 10.0 226.067596 10.0 263.076813 187.0 264.076202 10.0 280.114105 10.0 281.076904 52.0 309.087585 10.0 323.101501 21.0 339.093201 41.0 340.136993 121.0 341.106995 497.0 342.130493 21.0 400.127502 21.0 401.126099 52.0 604.193481 10.0 622.23407 21.0 682.243713 10.0 683.242493 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329744 PEPMASS=267.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 132.0262 Da; putative annotation: N/A; putative formula: C5H10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:3420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329744 SCANS=8205 59.010601 150.0 61.985901 225.0 63.987999 64.0 65.010597 64.0 71.011703 64.0 78.914597 64.0 79.9543 64.0 82.022102 64.0 86.999603 64.0 87.644501 64.0 89.011497 64.0 92.019897 150.0 96.052399 64.0 96.948402 64.0 102.948601 64.0 108.026398 75.0 112.030098 64.0 116.994301 64.0 121.024902 64.0 124.974403 75.0 127.0205 75.0 128.988998 64.0 134.616501 64.0 135.027695 999.0 151.032806 75.0 161.066696 64.0 162.957504 64.0 164.035797 64.0 168.988403 75.0 171.013199 150.0 171.138199 64.0 172.931793 64.0 177.021698 64.0 179.103302 64.0 181.956604 64.0 182.153793 64.0 182.917099 64.0 189.067505 64.0 199.019806 64.0 202.018906 64.0 204.029404 75.0 204.972 75.0 207.021393 64.0 207.171097 64.0 223.052505 150.0 230.980301 64.0 251.953796 64.0 252.067596 64.0 265.012909 64.0 267.080597 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329745 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329745 SCANS=8206 65.003197 39.0 81.034599 11.0 83.013802 152.0 89.003403 11.0 93.034599 135.0 95.013901 25.0 96.021698 43.0 97.029503 24.0 107.013901 19.0 108.017403 11.0 119.050301 37.0 121.029404 16.0 122.037399 14.0 123.008904 14.0 124.016602 282.0 125.024498 10.0 137.0242 13.0 138.032303 142.0 139.040207 40.0 148.016693 14.0 149.996094 22.0 150.032303 19.0 151.003799 52.0 152.011597 171.0 153.008606 12.0 163.003693 15.0 165.019394 65.0 166.027206 548.0 173.502396 11.0 177.019501 35.0 178.0271 26.0 181.050705 999.0 181.065201 18.0 193.050705 180.0 202.078796 194.0 202.107605 13.0 225.055801 16.0 226.063705 40.0 243.102997 15.0 253.0513 14.0 254.058197 13.0 269.082306 11.0 272.058807 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329746 PEPMASS=1104.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 375.444 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:KC-3-pos:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329746 SCANS=8207 161.104904 13.0 171.417099 11.0 193.292206 10.0 200.665405 11.0 221.815201 12.0 225.986404 14.0 228.940796 11.0 257.113312 12.0 281.247986 999.0 281.258209 17.0 282.252014 140.0 283.255188 17.0 306.076508 29.0 307.264191 12.0 309.280304 110.0 309.969299 13.0 328.059296 22.0 344.033386 35.0 346.056396 32.0 353.864502 12.0 378.910614 13.0 418.273804 15.0 446.303314 20.0 447.985809 11.0 463.303894 11.0 464.314606 71.0 555.143127 11.0 628.866882 11.0 696.132385 14.0 700.530701 12.0 727.548706 63.0 728.561218 319.0 729.564697 12.0 742.539917 20.0 835.536072 16.0 861.551697 29.0 863.564209 26.0 1057.792358 14.0 1092.434692 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329747 PEPMASS=539.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 390.1526 Da; putative annotation: N/A; putative formula: C17H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329747 SCANS=8208 51.113701 27.0 52.763199 27.0 55.017399 37.0 56.577702 28.0 57.033199 43.0 57.910999 47.0 59.012501 757.0 59.792801 38.0 62.155998 31.0 62.732101 29.0 70.019798 75.0 70.024002 102.0 71.012497 999.0 71.015404 22.0 73.028297 180.0 78.544998 30.0 83.012398 57.0 85.028198 237.0 87.007301 54.0 89.023003 406.0 95.012604 43.0 96.778603 44.0 97.027901 38.0 99.007599 120.0 101.023003 307.0 109.064201 92.0 113.022797 168.0 121.064201 129.0 125.022499 43.0 131.033203 159.0 133.064102 68.0 143.033707 31.0 149.044296 232.0 151.075302 190.0 161.044693 65.0 174.183197 34.0 191.055298 87.0 249.761505 36.0 268.419098 33.0 269.08551 36.0 313.128998 404.0 489.161713 162.0 507.170807 90.0 509.187408 454.0 521.187195 769.0 521.259277 62.0 539.200073 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329748 PEPMASS=803.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 492.1273 Da; putative annotation: N/A; putative formula: C26H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329748 SCANS=8209 54.570499 19.0 56.254101 18.0 61.3741 19.0 79.815598 18.0 82.540298 21.0 83.049698 334.0 89.023903 20.0 90.385803 19.0 91.912201 47.0 91.914803 38.0 93.034103 81.0 109.029198 45.0 121.029198 285.0 127.524101 23.0 135.507095 20.0 178.998199 28.0 189.092194 63.0 190.2966 18.0 203.070999 20.0 205.086807 455.0 206.090302 59.0 218.327393 20.0 231.9664 20.0 261.457794 20.0 270.017395 36.0 271.0242 57.0 285.040314 124.0 298.832794 23.0 311.128693 999.0 312.13269 159.0 313.0354 350.0 314.0401 99.0 315.049988 42.0 327.122986 54.0 328.058594 211.0 329.062408 52.0 396.206787 21.0 430.161499 22.0 476.095886 26.0 480.174286 22.0 491.118896 576.0 492.121796 122.0 509.317993 21.0 565.923401 24.0 623.730713 22.0 641.279724 24.0 729.610413 23.0 737.029419 25.0 751.778381 22.0 775.619812 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329749 PEPMASS=821.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 344.1252 Da; putative annotation: N/A; putative formula: C11H24N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329749 SCANS=8210 58.634998 40.0 71.528 48.0 72.983299 42.0 74.786102 40.0 79.885101 40.0 80.587898 51.0 83.049698 61.0 86.106697 41.0 89.024002 57.0 91.614304 54.0 91.913902 74.0 93.431503 43.0 94.684998 42.0 97.0224 48.0 99.044998 68.0 117.738899 43.0 121.029404 279.0 135.045105 58.0 137.024307 143.0 138.579193 47.0 147.044998 57.0 152.125 49.0 159.470901 52.0 159.900696 52.0 161.060699 68.0 179.071396 182.0 182.689896 43.0 183.404099 42.0 203.071198 274.0 205.086899 468.0 206.090393 61.0 249.2397 49.0 264.9534 49.0 325.108093 516.0 326.111908 97.0 327.123688 999.0 328.127411 154.0 343.118011 272.0 351.521301 49.0 455.556091 55.0 477.175903 96.0 555.724426 54.0 678.054504 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329750 PEPMASS=981.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 388.1206 Da; putative annotation: N/A; putative formula: C18H20N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329750 SCANS=8211 73.027603 30.0 85.0252 29.0 89.028297 20.0 101.025703 24.0 106.042 22.0 121.029602 24.0 121.072502 33.0 135.044693 58.0 137.059906 93.0 149.058304 40.0 151.0065 21.0 151.0392 38.0 161.059998 25.0 162.032806 26.0 162.070801 33.0 163.040405 50.0 177.054703 87.0 177.089401 21.0 180.044098 113.0 181.053894 39.0 182.050507 20.0 190.037506 25.0 191.069794 28.0 191.119293 27.0 201.048996 21.0 205.047897 249.0 223.061096 82.0 225.160004 20.0 238.135193 72.0 239.099304 21.0 267.158508 21.0 281.154999 22.0 299.133911 30.0 299.164398 360.0 300.129608 30.0 305.023499 19.0 310.089996 26.0 319.188385 20.0 323.124908 19.0 341.180298 55.0 353.110992 29.0 384.980896 27.0 385.162506 204.0 386.167694 24.0 387.109985 130.0 407.182709 26.0 461.22049 508.0 593.262024 999.0 594.258423 137.0 979.457703 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329751 PEPMASS=250.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 84.9771 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329751 SCANS=8212 53.476299 22.0 59.013599 54.0 61.129398 20.0 61.988098 376.0 69.785301 24.0 71.013901 27.0 72.992996 52.0 75.008598 533.0 128.743103 22.0 129.018997 53.0 147.030106 37.0 165.028305 17.0 165.040207 999.0 165.056107 43.0 215.776001 76.0 250.017593 32.0 250.143997 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329752 PEPMASS=1133.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 792.2577 Da; putative annotation: N/A; putative formula: C41H40N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329752 SCANS=8213 50.751202 25.0 51.572498 30.0 59.014099 100.0 60.5751 42.0 71.014099 246.0 73.0299 38.0 78.5811 39.0 78.782402 26.0 83.014603 49.0 85.029999 79.0 87.0093 47.0 89.024696 401.0 97.030296 35.0 101.024803 312.0 113.024902 279.0 119.035301 202.0 125.025398 78.0 131.035202 140.0 137.802597 29.0 143.035797 116.0 161.046204 330.0 179.056702 753.0 197.219604 27.0 221.067398 671.0 245.066299 38.0 261.756104 26.0 263.078003 304.0 305.089508 67.0 323.100708 136.0 341.109711 247.0 365.114105 34.0 383.071014 18.0 383.120392 999.0 418.5271 25.0 473.09201 29.0 485.154907 120.0 503.162415 68.0 527.168518 60.0 545.087524 21.0 545.173401 813.0 647.208008 102.0 707.226318 834.0 786.83313 30.0 795.22052 29.0 835.452576 29.0 869.280823 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329753 PEPMASS=454.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.0485 Da; putative annotation: N/A; putative formula: C13H14NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329753 SCANS=8214 59.012299 100.0 61.770599 11.0 62.588001 10.0 71.012398 41.0 72.991699 11.0 75.007103 72.0 78.957497 67.0 79.955902 15.0 85.027901 197.0 87.007202 23.0 95.0121 72.0 96.958397 166.0 96.968002 82.0 99.006897 78.0 101.023201 11.0 103.001999 51.0 113.022598 682.0 115.001701 19.0 117.017799 24.0 124.0056 93.0 129.017899 28.0 157.0121 21.0 175.022903 216.0 180.064606 308.0 190.914398 12.0 221.866501 18.0 243.0271 28.0 294.093811 17.0 321.938904 17.0 346.05719 12.0 356.096313 999.0 357.10141 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329754 PEPMASS=380.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.8813 Da; putative annotation: N/A; putative formula: C5H2O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329754 SCANS=8215 56.090302 11.0 57.0331 13.0 59.012402 160.0 71.012199 35.0 75.007103 54.0 85.027901 225.0 87.0075 21.0 89.023003 19.0 92.926399 53.0 95.012299 105.0 99.007004 90.0 100.905998 11.0 101.022697 16.0 103.002098 69.0 110.939201 245.0 113.022697 999.0 114.054298 18.0 115.0019 21.0 117.017601 50.0 129.017899 29.0 132.119293 12.0 145.096893 18.0 157.012802 21.0 162.089996 12.0 168.897293 15.0 174.991806 25.0 175.022995 343.0 201.519699 14.0 217.001297 390.0 220.201904 17.0 220.223694 34.0 235.0616 16.0 286.970795 489.0 322.947998 765.0 323.950897 16.0 344.929688 16.0 380.1763 16.0 380.906799 461.0 381.166595 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329755 PEPMASS=378.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 158.0705 Da; putative annotation: N/A; putative formula: C7H6N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329755 SCANS=8216 59.012798 452.0 69.033501 84.0 71.012802 218.0 72.992104 208.0 73.028503 112.0 75.007698 124.0 78.958099 122.0 79.956497 73.0 80.964104 184.0 83.012901 91.0 85.028503 232.0 87.007797 234.0 89.023399 126.0 96.044502 74.0 96.959099 149.0 97.028503 101.0 99.007797 120.0 100.039398 786.0 101.023499 290.0 103.919098 91.0 109.028503 64.0 110.023697 78.0 111.007797 85.0 112.039497 999.0 113.023399 238.0 116.927597 93.0 119.034103 115.0 124.039398 162.0 126.055496 66.0 127.039101 112.0 128.034393 248.0 129.018799 91.0 136.039597 70.0 138.055405 86.0 139.039398 72.0 141.911499 59.0 142.050201 80.0 143.034103 72.0 147.080994 61.0 150.055695 71.0 154.050293 86.0 166.050293 75.0 174.955795 75.0 175.076004 69.0 177.076202 121.0 202.071899 473.0 203.107498 93.0 212.296906 82.0 232.098694 67.0 317.114197 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329756 PEPMASS=623.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329756 SCANS=8217 109.028702 42.0 123.044899 31.0 125.023499 999.0 125.034599 33.0 137.023499 158.0 149.023499 16.0 151.039001 69.0 158.299805 14.0 161.009705 20.0 161.023407 291.0 161.059494 14.0 163.039505 27.0 165.018799 46.0 173.516403 16.0 173.543701 370.0 175.039597 45.0 177.018906 27.0 179.034103 44.0 187.039398 32.0 188.044998 15.0 203.070297 52.0 205.049698 70.0 217.050201 17.0 221.0811 18.0 229.050095 30.0 245.044693 45.0 245.080597 172.0 255.0289 31.0 256.036407 20.0 273.039398 73.0 281.045807 23.0 285.04071 17.0 287.05481 203.0 289.033295 31.0 289.070312 995.0 289.108307 28.0 290.073303 46.0 297.077393 17.0 299.054413 62.0 329.065704 24.0 339.085693 37.0 381.096588 20.0 407.0755 439.0 408.078308 36.0 425.085785 441.0 426.089386 33.0 451.101288 107.0 577.13208 638.0 578.138428 80.0 623.186829 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329757 PEPMASS=663.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isosulochrin (delta mass: 332.084 Da; putative annotation: N/A; putative formula: C17H20N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329757 SCANS=8218 105.033997 32.0 123.044701 149.0 149.025101 538.0 165.019394 11.0 166.028397 12.0 167.034897 11.0 181.050095 158.0 240.039307 13.0 255.067993 15.0 284.032288 24.0 299.056793 452.0 313.074188 47.0 331.083008 999.0 332.091187 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329758 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 85.0158 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329758 SCANS=8219 51.108501 25.0 52.740898 25.0 53.874802 33.0 59.0135 84.0 71.013496 178.0 73.029503 174.0 79.365898 33.0 79.542999 29.0 82.954102 231.0 83.013702 56.0 84.009003 793.0 84.019997 53.0 89.0243 271.0 97.029297 127.0 101.0243 509.0 113.024498 98.0 113.4422 33.0 115.040497 60.0 119.034798 90.0 124.488701 32.0 125.024803 48.0 143.035095 147.0 149.045197 47.0 161.045303 999.0 179.055801 500.0 189.8927 32.0 221.067001 272.0 263.078491 115.0 281.087708 50.0 383.119598 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329759 PEPMASS=496.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Gly-Gly (delta mass: 218.1264 Da; putative annotation: N/A; putative formula: C9H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329759 SCANS=8220 69.163803 56.0 71.156502 52.0 74.024597 126.0 103.631798 50.0 142.061798 74.0 187.108795 161.0 203.082794 99.0 217.099503 88.0 217.119507 395.0 230.508408 56.0 234.124695 91.0 278.084686 114.0 278.114502 999.0 496.263489 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329760 PEPMASS=828.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 739.6331 Da; putative annotation: N/A; putative formula: C44H85NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:3424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329760 SCANS=8221 58.004299 41.0 59.012299 999.0 60.015598 14.0 68.957497 34.0 71.012299 708.0 72.015602 14.0 72.9916 79.0 73.028 56.0 78.957497 13.0 83.012299 43.0 85.028 166.0 86.9645 43.0 87.007202 41.0 87.075401 14.0 89.022903 794.0 91.925697 79.0 95.012299 72.0 99.0075 15.0 101.023003 581.0 113.023102 319.0 119.033699 339.0 131.033798 15.0 143.033707 17.0 149.044693 16.0 161.044601 15.0 179.054993 37.0 237.222 91.0 238.225006 14.0 263.238708 80.0 321.316589 144.0 322.319214 24.0 337.349609 14.0 338.343811 87.0 339.324188 106.0 364.358887 489.0 365.309814 13.0 365.362305 110.0 380.353088 68.0 563.271423 16.0 572.577271 68.0 573.580811 26.0 588.573914 36.0 590.592773 53.0 591.588074 14.0 620.599121 608.0 621.60199 242.0 782.651611 905.0 783.654602 433.0 784.6651 50.0 828.656921 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329761 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 402.1679 Da; putative annotation: N/A; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D7:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329761 SCANS=8222 55.0187 100.0 59.013302 999.0 62.6157 109.0 68.206398 97.0 71.013298 701.0 73.028801 124.0 82.6763 101.0 83.013496 162.0 85.029297 243.0 89.024498 408.0 95.014 143.0 101.024597 364.0 101.760002 106.0 104.0644 123.0 113.025101 315.0 119.0354 200.0 119.383102 116.0 138.033096 369.0 153.055893 574.0 223.429001 117.0 242.026398 130.0 275.187286 124.0 373.132202 224.0 416.467987 132.0 419.173615 335.0 546.145874 131.0 581.224487 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329762 PEPMASS=340.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 147.0318 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329762 SCANS=8223 59.013599 55.0 71.013702 48.0 72.992897 81.0 73.029198 27.0 75.008598 52.0 85.029503 44.0 87.008598 59.0 89.0242 53.0 95.013603 14.0 99.008301 25.0 101.024399 45.0 103.003601 62.0 113.024399 166.0 115.003403 18.0 117.018997 14.0 129.019608 21.0 131.034607 31.0 133.013596 20.0 145.014206 11.0 146.024704 352.0 148.039993 18.0 157.014008 22.0 161.011703 13.0 162.019394 33.0 163.026093 21.0 164.035294 203.0 175.0242 49.0 176.035202 76.0 188.034607 14.0 190.0513 16.0 193.035202 277.0 195.0168 10.0 218.046005 14.0 340.067291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329763 PEPMASS=459.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 289.248 Da; putative annotation: N/A; putative formula: C13H31N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_2:scan:3688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329763 SCANS=8224 51.030602 67.0 51.034401 45.0 57.033699 75.0 59.012798 148.0 71.0131 69.0 71.0494 47.0 73.028603 56.0 79.956398 65.0 80.964302 68.0 83.049599 64.0 85.065102 47.0 87.008003 52.0 87.044403 66.0 96.959297 135.0 97.064903 77.0 99.925003 79.0 106.065697 85.0 109.0653 49.0 112.985199 43.0 113.060204 44.0 115.920197 92.0 116.927902 113.0 121.065804 43.0 123.0811 60.0 125.060303 43.0 126.904404 55.0 149.098206 46.0 170.027603 999.0 171.012405 94.0 218.266998 203.0 302.987213 72.0 330.983704 50.0 334.992706 45.0 352.986206 92.0 353.246613 63.0 354.985107 94.0 358.983093 98.0 371.258606 93.0 371.300293 71.0 378.985107 63.0 390.982697 55.0 397.276306 104.0 398.994598 96.0 415.240204 77.0 415.287994 459.0 416.290192 56.0 418.980804 123.0 438.988586 97.0 458.985199 76.0 459.274994 923.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329764 PEPMASS=390.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin 2 (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:4852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329764 SCANS=8225 61.986801 46.0 70.377701 11.0 72.650398 11.0 85.789597 11.0 95.839798 12.0 97.115601 13.0 101.768898 12.0 191.106705 73.0 203.107498 20.0 261.185699 466.0 299.604614 15.0 305.175598 999.0 335.474609 13.0 371.849609 12.0 390.151398 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329765 PEPMASS=387.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 61.9928 Da; putative annotation: N/A; putative formula: CH3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS9914:Pool_pos_Met_3:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329765 SCANS=8226 183.007599 13.0 183.008896 41.0 183.010193 72.0 183.011505 100.0 183.012894 83.0 183.014206 50.0 183.015503 20.0 184.018707 14.0 184.020096 14.0 325.163696 14.0 325.166809 18.0 325.170013 32.0 325.173096 113.0 325.1763 378.0 325.179413 703.0 325.182587 999.0 325.185699 870.0 325.188904 533.0 325.191986 220.0 325.19519 68.0 325.198303 33.0 325.201508 31.0 325.20459 17.0 326.185486 12.0 326.18869 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329766 PEPMASS=485.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 310.1571 Da; putative annotation: N/A; putative formula: C20H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:7471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329766 SCANS=8227 57.0331 84.0 59.012501 242.0 71.012497 180.0 73.028297 31.0 75.007401 135.0 85.028 528.0 87.007202 65.0 89.022797 56.0 91.409698 24.0 95.012398 96.0 96.992897 25.0 99.007202 131.0 103.002296 48.0 113.023003 393.0 115.002998 36.0 117.017799 58.0 123.400299 23.0 129.018005 33.0 131.048706 58.0 136.599792 25.0 142.621704 26.0 174.484894 24.0 175.023895 56.0 249.129196 57.0 263.147186 30.0 265.159698 139.0 297.151611 32.0 309.149414 999.0 310.349915 28.0 329.321899 30.0 485.180206 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329767 PEPMASS=867.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 706.3776 Da; putative annotation: N/A; putative formula: C32H46N14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:7028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329767 SCANS=8228 69.033096 15.0 71.012199 647.0 72.991501 19.0 73.027802 161.0 83.012299 65.0 85.027901 241.0 87.007202 45.0 87.043503 70.0 89.022797 321.0 92.191597 43.0 95.012299 57.0 96.958504 607.0 97.028 28.0 98.9543 19.0 99.007301 117.0 101.022797 699.0 101.029602 31.0 101.059303 153.0 111.007202 30.0 113.022903 457.0 113.030899 15.0 119.0336 145.0 125.022797 65.0 129.018402 15.0 131.0336 30.0 143.033798 110.0 151.736496 16.0 159.029205 50.0 160.035797 17.0 161.044205 396.0 179.054901 54.0 185.153305 27.0 191.018906 37.0 195.069702 15.0 205.0336 16.0 209.029099 119.0 255.197006 105.0 277.165588 139.0 278.691406 16.0 289.112 44.0 291.090515 213.0 297.207886 78.0 303.091492 51.0 351.216614 18.0 381.22699 24.0 399.239014 724.0 417.249908 999.0 459.259613 113.0 645.654114 18.0 739.835022 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329768 PEPMASS=1004.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 829.4082 Da; putative annotation: N/A; putative formula: C37H55N11O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent5:scan:6941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329768 SCANS=8229 71.012001 237.0 72.910301 37.0 72.991302 678.0 73.994797 42.0 75.007004 58.0 85.027802 277.0 87.006897 39.0 89.022499 105.0 92.189796 116.0 95.012001 107.0 101.022499 118.0 103.001999 145.0 105.017601 275.0 113.015297 72.0 113.022797 999.0 114.026299 235.0 115.027397 90.0 121.396698 35.0 128.409393 36.0 129.017303 47.0 131.0336 115.0 133.012299 63.0 138.932297 35.0 161.007706 269.0 161.227203 42.0 175.023193 217.0 193.033798 851.0 194.037598 205.0 195.038696 182.0 230.124802 42.0 234.526398 49.0 428.603088 45.0 726.97113 45.0 840.40918 90.0 841.417725 76.0 842.415771 388.0 1004.427429 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329769 PEPMASS=1228.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1067.6596 Da; putative annotation: N/A; putative formula: C66H89N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:5961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329769 SCANS=8230 51.468201 19.0 54.794601 18.0 59.013901 45.0 69.034599 22.0 71.013802 255.0 73.029503 194.0 81.034798 19.0 83.013702 32.0 85.029404 133.0 87.008797 75.0 89.0243 173.0 97.029503 77.0 101.024399 482.0 101.032097 35.0 113.024498 335.0 113.033798 30.0 119.035301 64.0 131.035004 32.0 143.0354 72.0 161.045593 534.0 179.055801 193.0 221.039398 39.0 221.066498 749.0 263.076996 50.0 383.11911 999.0 467.39389 21.0 548.503296 27.0 724.536926 140.0 1228.708252 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329770 PEPMASS=1468.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 745.5093 Da; putative annotation: N/A; putative formula: C38H71N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:6602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329770 SCANS=8231 178.281998 36.0 178.283295 35.0 178.289703 27.0 178.290894 57.0 178.292206 73.0 178.293503 55.0 259.239288 47.0 259.241486 63.0 259.243713 49.0 259.246002 28.0 303.210205 40.0 303.213104 40.0 303.215912 29.0 303.218689 33.0 303.221588 97.0 303.224396 337.0 303.227203 665.0 303.230103 999.0 303.23291 945.0 303.235687 594.0 303.238586 270.0 303.241394 72.0 304.230194 41.0 304.233093 65.0 304.235901 66.0 304.2388 42.0 329.244995 40.0 329.248199 41.0 418.260986 28.0 418.265594 48.0 418.270203 59.0 418.274811 43.0 436.270905 70.0 436.275787 123.0 436.280701 162.0 436.285492 126.0 436.290405 74.0 462.292206 30.0 462.297607 31.0 722.482117 59.0 722.492493 154.0 722.50293 256.0 722.513428 292.0 722.523804 203.0 722.53418 108.0 722.544617 34.0 749.518127 32.0 749.529175 41.0 750.521484 27.0 750.532471 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329771 PEPMASS=556.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 336.1456 Da; putative annotation: N/A; putative formula: C14H29N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:4463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329771 SCANS=8232 59.0135 901.0 71.013496 121.0 83.013603 176.0 87.137299 112.0 89.0243 203.0 100.0401 492.0 101.023697 216.0 103.535599 115.0 112.040199 999.0 119.034599 176.0 128.035202 236.0 143.035095 320.0 191.945602 221.0 202.072098 618.0 224.946503 130.0 353.146393 711.0 392.156891 150.0 556.226929 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329772 PEPMASS=663.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 336.1777 Da; putative annotation: N/A; putative formula: C20H24N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329772 SCANS=8233 51.063301 21.0 51.132401 25.0 53.225201 25.0 60.627701 23.0 60.900299 30.0 63.255299 27.0 71.012901 26.0 73.386299 25.0 77.404701 29.0 78.434799 25.0 82.476799 32.0 83.049698 242.0 89.405502 27.0 91.912697 54.0 99.928902 27.0 109.029404 79.0 120.8367 34.0 121.029404 294.0 132.507294 27.0 147.045197 80.0 154.623093 30.0 161.060501 42.0 173.117996 60.0 175.888901 38.0 179.071198 69.0 187.133896 79.0 205.086899 586.0 206.090698 81.0 215.129105 67.0 230.185104 32.0 311.128601 41.0 327.123596 999.0 328.126801 199.0 355.118011 83.0 399.806702 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329773 PEPMASS=610.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 283.0898 Da; putative annotation: N/A; putative formula: C7H5N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:10460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329773 SCANS=8234 51.2761 43.0 51.8162 41.0 52.084 45.0 53.110298 44.0 59.013199 79.0 61.987801 385.0 70.2267 48.0 71.013496 103.0 73.759499 42.0 83.050003 211.0 86.037201 50.0 87.044899 74.0 89.0243 83.0 91.913696 126.0 109.029503 77.0 121.029602 483.0 123.954597 52.0 128.048401 51.0 140.426605 48.0 147.045395 78.0 149.060806 128.0 169.014297 93.0 175.095993 57.0 179.071793 86.0 192.390793 58.0 203.071701 66.0 205.086899 881.0 206.090195 126.0 226.522903 49.0 286.28299 55.0 296.056793 104.0 327.123505 999.0 327.139801 77.0 328.104401 53.0 328.128204 166.0 350.061798 59.0 352.220703 61.0 481.161285 63.0 481.804901 57.0 547.219177 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329774 PEPMASS=593.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 266.0992 Da; putative annotation: N/A; putative formula: C15H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329774 SCANS=8235 51.289299 11.0 58.763 12.0 59.012901 13.0 59.279701 12.0 63.562698 11.0 66.050301 11.0 82.610802 13.0 83.049599 270.0 84.053001 17.0 84.901604 13.0 85.0289 20.0 87.044601 17.0 89.024002 15.0 89.297501 13.0 103.039703 84.0 109.029198 72.0 110.720596 13.0 115.040001 26.0 115.920601 21.0 121.029198 359.0 121.033401 25.0 122.0326 27.0 125.0242 17.0 129.019302 19.0 130.944 18.0 145.0504 22.0 147.0448 91.0 151.003403 29.0 166.051804 14.0 169.013702 23.0 177.989502 14.0 178.8927 14.0 179.070999 106.0 205.0867 750.0 205.096405 34.0 206.090103 84.0 209.190506 16.0 280.836304 15.0 289.612701 15.0 300.028503 24.0 301.034607 18.0 306.674988 15.0 327.108612 13.0 327.123505 999.0 327.143311 31.0 328.127014 265.0 356.992493 28.0 384.987213 286.0 385.990814 56.0 581.602112 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329775 PEPMASS=893.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 470.199 Da; putative annotation: N/A; putative formula: C24H30N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8262:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329775 SCANS=8236 89.024902 28.0 99.009804 19.0 101.026001 35.0 113.022301 17.0 119.0336 29.0 131.036697 34.0 149.045502 178.0 161.044296 17.0 179.054504 19.0 191.056 115.0 221.066193 24.0 251.077301 31.0 293.089386 21.0 423.187897 999.0 424.194702 95.0 469.188385 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329776 PEPMASS=813.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381043-01_C21H28O13_Hexopyranose, 2-O-hexopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 326.0954 Da; putative annotation: N/A; putative formula: C12H23O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8274:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329776 SCANS=8237 85.029602 122.0 103.184799 21.0 113.023102 512.0 119.048897 127.0 121.055 32.0 139.004395 60.0 143.031097 27.0 145.026901 357.0 161.021698 117.0 161.057602 220.0 162.030807 25.0 163.041 687.0 164.048706 25.0 168.977097 31.0 177.056107 166.0 178.996704 36.0 187.047394 50.0 200.301498 19.0 203.028503 46.0 205.051102 581.0 206.058304 103.0 229.051498 23.0 233.075897 22.0 235.060303 405.0 236.069397 25.0 252.064499 60.0 265.070801 999.0 266.077789 77.0 307.0849 236.0 322.894012 29.0 323.079407 59.0 325.0914 827.0 325.298401 15.0 326.108887 76.0 326.2453 27.0 327.733887 11.0 383.104095 25.0 487.139008 75.0 604.200317 38.0 651.239197 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329777 PEPMASS=831.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sayaendoside (delta mass: 416.1553 Da; putative annotation: N/A; putative formula: C17H28N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329777 SCANS=8238 89.023804 41.0 99.007301 117.0 101.024597 35.0 113.023201 189.0 119.030197 21.0 119.145203 11.0 131.043701 29.0 143.033096 46.0 149.044495 258.0 161.043594 233.0 162.049194 10.0 179.054794 47.0 191.053894 562.0 192.055099 18.0 229.095993 10.0 233.065903 104.0 283.118286 12.0 293.082092 24.0 311.105896 12.0 414.916504 11.0 415.162415 999.0 416.168701 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329778 PEPMASS=929.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 622.297 Da; putative annotation: N/A; putative formula: C29H46N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8413:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329778 SCANS=8239 71.014702 33.0 83.014297 17.0 85.028397 36.0 87.0065 10.0 97.029404 12.0 101.022797 53.0 103.038002 11.0 113.021004 12.0 115.036499 11.0 119.034401 34.0 125.023598 149.0 127.040497 19.0 133.064407 319.0 143.032501 61.0 145.047806 52.0 151.314804 10.0 163.059402 470.0 164.061096 23.0 205.068207 31.0 229.074493 18.0 247.081696 128.0 259.075897 13.0 289.091705 34.0 307.102814 999.0 308.104492 69.0 441.178986 136.0 442.170288 22.0 487.180695 245.0 488.188995 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329779 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 90.0312 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329779 SCANS=8240 56.668098 10.0 59.8503 11.0 60.9925 17.0 72.992599 27.0 73.028999 33.0 85.029099 18.0 86.1884 12.0 88.987701 257.0 89.021301 31.0 89.024101 999.0 89.026901 30.0 90.027397 43.0 93.034302 110.0 99.008598 24.0 102.056099 39.0 111.045097 72.0 115.003601 29.0 127.161301 12.0 129.018997 13.0 137.024506 39.0 155.034805 31.0 160.7715 12.0 173.045395 372.0 174.048492 26.0 174.077194 51.0 179.903793 12.0 181.878296 13.0 193.651306 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329780 PEPMASS=426.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2',3'-cyclic monophosphate (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082794:20101205_13_neg_16:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329780 SCANS=8241 134.047501 640.0 135.049805 14.0 158.925705 60.0 272.956512 120.0 290.967285 24.0 328.044312 999.0 329.047913 37.0 426.022095 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329781 PEPMASS=335.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 150.0943 Da; putative annotation: N/A; putative formula: C10H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:3825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329781 SCANS=8242 131.080093 578.0 131.088501 64.0 156.072098 140.0 160.060898 177.0 178.076096 225.0 185.063797 382.0 203.069107 240.0 239.049805 173.0 317.146515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329782 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:14392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329782 SCANS=8243 59.014 170.0 71.014099 159.0 74.026802 45.0 89.024101 242.0 101.024902 182.0 113.024902 106.0 116.490303 41.0 119.035004 57.0 143.035995 50.0 161.0466 69.0 179.056396 203.0 195.282196 46.0 221.066299 62.0 233.742203 40.0 341.107086 75.0 383.118713 343.0 384.124603 290.0 486.169098 40.0 540.140381 51.0 665.210083 276.0 666.21759 999.0 667.215881 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329783 PEPMASS=989.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 324.1037 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_17_HILICneg:scan:14509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329783 SCANS=8244 71.014503 171.0 73.029602 208.0 89.024803 268.0 97.029602 214.0 97.177696 103.0 97.3927 88.0 99.0093 90.0 101.024902 551.0 113.024902 261.0 115.439003 95.0 119.035896 138.0 127.831398 82.0 131.070694 93.0 143.0354 136.0 161.045807 999.0 162.974503 92.0 163.001694 123.0 179.056702 512.0 180.435501 103.0 182.825699 101.0 198.643799 103.0 221.067307 726.0 236.042999 101.0 253.055603 97.0 281.088715 112.0 341.106812 548.0 383.121002 432.0 425.133209 211.0 503.159607 261.0 545.170105 444.0 587.182495 371.0 665.205627 122.0 669.955383 96.0 707.227783 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329784 PEPMASS=383.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 190.1272 Da; putative annotation: N/A; putative formula: C13H19O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329784 SCANS=8245 113.024498 53.0 131.035095 50.0 163.024704 17.0 175.024796 42.0 193.0354 999.0 302.140594 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329785 PEPMASS=842.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 522.3195 Da; putative annotation: N/A; putative formula: C29H46O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329785 SCANS=8246 126.090897 15.0 130.085907 48.0 161.096207 14.0 163.111603 653.0 191.106796 18.0 276.196808 69.0 320.186707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329786 PEPMASS=205.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 41.9881 Da; putative annotation: N/A; putative formula: C5H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H1_118:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329786 SCANS=8247 59.012901 151.0 69.4328 22.0 71.0131 96.0 71.384399 21.0 73.0289 53.0 78.954102 29.0 78.964996 63.0 85.029099 71.0 89.023804 36.0 96.976097 30.0 101.0243 269.0 113.0243 40.0 122.130997 27.0 131.034805 39.0 138.964401 98.0 142.029694 25.0 143.034805 40.0 144.366196 28.0 162.941895 160.0 163.047394 29.0 163.0513 21.0 163.061203 999.0 180.952499 99.0 185.043198 138.0 203.054199 34.0 205.016403 143.0 205.050003 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329787 PEPMASS=426.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 100.9438 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:BLANK-_1:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329787 SCANS=8248 61.988499 221.0 99.925598 15.0 119.051003 27.0 170.005005 23.0 183.012207 574.0 184.015198 35.0 185.006195 51.0 197.028107 20.0 225.060806 10.0 325.184204 999.0 326.186096 31.0 339.201813 14.0 341.198608 128.0 426.112915 22.0 426.185699 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329788 PEPMASS=664.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 339.2445 Da; putative annotation: N/A; putative formula: C18H34N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_2-:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329788 SCANS=8249 73.045097 19.0 75.070198 17.0 79.757103 20.0 119.050598 36.0 137.121201 19.0 183.011505 504.0 184.020798 42.0 193.992706 18.0 197.028305 39.0 325.183014 999.0 326.185791 41.0 659.292175 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329789 PEPMASS=761.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 434.2165 Da; putative annotation: N/A; putative formula: C21H30N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329789 SCANS=8250 50.686001 48.0 64.090797 52.0 66.518204 55.0 79.712799 63.0 83.049896 226.0 91.913399 125.0 92.901398 59.0 97.975998 64.0 105.651299 64.0 108.262703 66.0 109.029404 103.0 112.985703 125.0 120.713799 53.0 121.029701 312.0 122.736198 79.0 129.876999 63.0 145.576096 57.0 147.045197 113.0 164.872604 59.0 169.014496 116.0 179.071304 72.0 184.233398 61.0 192.630402 72.0 192.982895 67.0 205.086899 812.0 241.334396 63.0 246.069199 59.0 286.5224 65.0 291.356903 62.0 327.123596 999.0 328.127502 205.0 374.249115 83.0 377.352386 76.0 419.770905 72.0 477.177887 124.0 634.347412 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329790 PEPMASS=329.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 34.0053 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:11226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329790 SCANS=8251 55.345001 23.0 59.091099 23.0 60.369999 22.0 66.1931 22.0 67.071999 24.0 69.215401 21.0 78.4963 27.0 81.476799 22.0 83.049599 513.0 84.053001 33.0 84.464203 23.0 90.107201 24.0 91.9132 34.0 93.033897 26.0 94.915901 26.0 112.985497 103.0 136.047607 25.0 139.276306 27.0 158.044495 23.0 164.071594 78.0 172.965897 25.0 189.091904 999.0 189.100098 51.0 190.095398 149.0 193.433105 27.0 195.770294 29.0 228.5289 26.0 230.765594 27.0 231.972 26.0 295.133698 494.0 295.149414 42.0 296.137085 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329791 PEPMASS=263.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 114.0116 Da; putative annotation: N/A; putative formula: CH2N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329791 SCANS=8252 59.014198 649.0 71.014099 566.0 72.993599 239.0 73.0298 344.0 85.0298 433.0 87.0093 975.0 95.050903 263.0 100.934097 330.0 101.024803 298.0 105.019897 336.0 109.0298 255.0 113.025101 427.0 131.0159 767.0 187.020203 582.0 191.035095 256.0 201.129303 209.0 203.036896 648.0 205.159393 216.0 219.1147 379.0 263.033997 312.0 263.071106 304.0 263.104309 999.0 263.134705 684.0 263.17099 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329792 PEPMASS=947.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 622.3478 Da; putative annotation: N/A; putative formula: C33H46N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329792 SCANS=8253 79.956596 23.0 119.050102 51.0 183.011902 420.0 184.020096 13.0 325.184204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329793 PEPMASS=566.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 225.1111 Da; putative annotation: N/A; putative formula: C10H15N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329793 SCANS=8254 51.892799 36.0 54.712101 34.0 59.014198 699.0 59.667702 43.0 60.017502 86.0 71.014099 349.0 72.0177 75.0 85.0299 62.0 89.024803 595.0 90.028503 54.0 98.456398 36.0 99.046097 44.0 101.024803 269.0 113.025101 230.0 114.028503 61.0 119.0355 278.0 120.039703 43.0 127.672897 41.0 135.119598 81.0 136.121704 52.0 143.036407 39.0 143.945602 35.0 155.586899 38.0 161.047394 65.0 161.098694 44.0 162.101105 77.0 162.323807 48.0 179.057297 124.0 179.108505 559.0 180.060303 39.0 180.111694 496.0 223.098404 993.0 224.101898 999.0 265.107208 42.0 266.113586 75.0 282.107788 55.0 296.116211 42.0 323.114197 59.0 324.118805 143.0 325.121094 152.0 326.124115 143.0 354.128906 133.0 355.13089 160.0 356.135803 243.0 360.179108 44.0 386.153809 183.0 403.161804 250.0 404.165314 753.0 409.468414 39.0 566.220276 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329794 PEPMASS=196.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.7807 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-1_IR002__192:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329794 SCANS=8255 57.032902 44.0 65.001503 42.0 67.017097 15.0 68.996399 36.0 78.917099 431.0 81.032799 27.0 83.0121 360.0 93.032799 23.0 107.012199 103.0 109.027802 281.0 125.022903 253.0 127.997398 11.0 137.022903 46.0 151.002197 559.0 153.017899 999.0 155.008102 89.0 196.799698 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329795 PEPMASS=217.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 79.946 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329795 SCANS=8256 79.957703 319.0 80.9655 45.0 122.038803 449.0 124.017998 12.0 134.038895 11.0 135.0466 60.0 137.026703 21.0 137.053894 17.0 137.062103 999.0 154.028702 14.0 155.108902 77.0 157.087997 21.0 171.103806 144.0 199.098999 16.0 217.001694 13.0 217.018204 394.0 217.108795 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329796 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 173.0427 Da; putative annotation: N/A; putative formula: C7H12NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_78:scan:40273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329796 SCANS=8257 142.000305 240.0 172.019196 337.0 185.050201 287.0 199.030396 226.0 199.030396 282.0 200.438202 112.0 225.046799 195.0 227.060394 465.0 227.465195 55.0 227.623398 21.0 230.021896 199.0 253.040207 214.0 256.026093 264.0 270.907196 57.0 271.048492 591.0 271.051086 353.0 271.051086 384.0 271.051086 423.0 271.051086 999.0 271.053711 218.0 271.650391 143.0 272.048615 278.0 272.360504 59.0 274.754395 121.0 315.347412 71.0 315.4151 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329797 PEPMASS=603.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0272 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329797 SCANS=8258 55.641499 19.0 57.550201 21.0 58.004501 48.0 58.354 22.0 58.822102 23.0 59.012299 999.0 61.6548 21.0 71.012299 746.0 72.991402 74.0 73.027901 143.0 73.763901 21.0 75.006699 23.0 83.012299 45.0 85.027901 259.0 87.007103 80.0 88.633499 23.0 89.022903 683.0 92.107903 84.0 92.113503 39.0 95.012398 80.0 99.007301 40.0 101.023003 564.0 113.022903 629.0 119.033798 287.0 124.007103 25.0 124.015503 35.0 126.1623 24.0 141.082108 26.0 143.033798 105.0 161.0448 141.0 179.054993 59.0 291.128998 26.0 380.785309 26.0 399.235992 37.0 446.40741 28.0 465.098389 32.0 543.282715 100.0 553.278381 28.0 561.291809 205.0 598.243286 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329798 PEPMASS=514.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.6647 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC2:scan:6678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329798 SCANS=8259 51.526299 68.0 71.012299 198.0 72.991501 344.0 75.007202 196.0 83.802803 83.0 85.027802 401.0 92.110901 266.0 95.012299 96.0 100.9869 151.0 103.001999 109.0 105.017799 97.0 113.023003 999.0 131.306305 93.0 175.023804 282.0 193.035294 258.0 194.055405 85.0 221.403107 93.0 250.953903 84.0 257.415588 85.0 280.446503 100.0 414.588989 91.0 506.179993 98.0 506.259705 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329799 PEPMASS=443.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329799 SCANS=8260 52.969299 27.0 58.029499 67.0 61.5424 25.0 70.3918 135.0 72.538101 26.0 74.024696 230.0 78.959 31.0 84.045403 31.0 86.024696 60.0 87.056297 49.0 97.040497 40.0 99.056702 206.0 102.474403 27.0 127.051598 31.0 128.035294 563.0 135.056396 41.0 143.046204 710.0 146.046204 43.0 160.007294 170.0 177.034195 37.0 179.0466 166.0 210.088303 139.0 222.687805 26.0 226.4897 27.0 254.078506 209.0 272.089111 326.0 288.066498 177.0 306.076599 999.0 382.455994 31.0 443.227692 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329800 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 200.0685 Da; putative annotation: N/A; putative formula: C9H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329800 SCANS=8261 54.078602 49.0 59.012501 965.0 61.1674 50.0 69.749901 233.0 70.691498 51.0 71.012398 638.0 72.991898 92.0 73.028099 152.0 85.028099 148.0 85.549896 51.0 89.023102 216.0 93.6054 51.0 95.049004 98.0 96.780296 78.0 97.028198 80.0 97.209 47.0 98.264801 52.0 101.023102 217.0 111.0075 386.0 111.080101 126.0 112.751801 50.0 113.023003 82.0 137.022995 81.0 137.059601 79.0 139.074997 151.0 151.075394 96.0 155.069901 64.0 163.061401 69.0 181.049896 156.0 181.070694 792.0 183.065002 146.0 199.060196 239.0 230.819397 59.0 242.958099 59.0 268.697113 61.0 281.952209 52.0 319.138611 322.0 333.119385 81.0 345.118713 98.0 363.084808 85.0 363.1297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329801 PEPMASS=683.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 342.8211 Da; putative annotation: N/A; putative formula: HN3O7P4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329801 SCANS=8262 59.012501 136.0 66.184097 28.0 71.012398 32.0 89.022903 130.0 94.923897 28.0 101.023102 33.0 113.0233 29.0 115.038696 10.0 116.970901 10.0 119.033501 58.0 143.034103 27.0 152.995193 13.0 161.044907 50.0 179.055695 206.0 180.058701 12.0 255.233902 14.0 279.232208 15.0 281.247803 46.0 282.250488 12.0 283.265411 116.0 303.234589 10.0 341.108307 999.0 341.203888 11.0 341.221802 23.0 342.111389 119.0 593.126221 78.0 594.127502 47.0 631.479126 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329802 PEPMASS=601.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine (delta mass: 319.0691 Da; putative annotation: N/A; putative formula: C15H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1F:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329802 SCANS=8263 60.535198 11.0 64.239601 10.0 82.396103 10.0 86.409302 12.0 109.997803 11.0 114.551598 11.0 133.014999 25.0 140.102097 11.0 150.041901 364.0 173.456604 17.0 173.463303 11.0 205.306793 10.0 212.492798 13.0 231.286102 10.0 282.084412 999.0 282.0979 13.0 282.10321 14.0 318.060913 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329803 PEPMASS=328.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 85.0892 Da; putative annotation: N/A; putative formula: C5H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D5_NEG:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329803 SCANS=8264 54.7164 25.0 56.890202 27.0 67.454803 24.0 69.539703 27.0 88.020897 24.0 103.2827 32.0 110.024101 80.0 116.048401 27.0 123.381798 31.0 140.034103 63.0 153.029602 999.0 164.070908 103.0 166.715103 26.0 181.401703 27.0 183.040298 91.0 187.0923 34.0 229.4039 29.0 243.061096 532.0 243.074402 48.0 278.459198 31.0 317.340515 29.0 328.038605 53.0 328.151093 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329804 PEPMASS=149.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 60.0977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:6207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329804 SCANS=8265 57.032902 17.0 58.004398 75.0 59.012199 999.0 71.012199 728.0 72.991501 73.0 85.027802 64.0 87.007103 28.0 89.022797 118.0 101.022697 24.0 149.121994 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329805 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 250.121 Da; putative annotation: N/A; putative formula: C7H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329805 SCANS=8266 55.017601 35.0 55.162498 34.0 56.3256 31.0 57.033199 129.0 59.0126 505.0 63.334202 31.0 70.469299 38.0 71.012604 497.0 72.991798 209.0 73.028198 75.0 75.007401 548.0 79.955597 39.0 85.028198 999.0 86.313599 35.0 87.007301 272.0 89.023003 132.0 95.012604 189.0 99.007301 187.0 100.056198 35.0 101.0233 74.0 103.002296 122.0 103.3535 35.0 113.023102 883.0 115.001999 69.0 117.018204 115.0 129.017807 66.0 131.034195 58.0 131.224197 36.0 135.044098 142.0 136.051697 82.0 137.059601 40.0 141.930695 36.0 157.013107 39.0 175.023499 114.0 190.063293 56.0 193.0345 130.0 205.085907 88.0 205.122894 965.0 249.077103 175.0 249.1129 257.0 249.134995 38.0 425.1875 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329806 PEPMASS=311.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 18.1886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329806 SCANS=8267 57.033199 204.0 59.012299 117.0 67.840401 35.0 83.048798 24.0 97.0644 53.0 109.064201 26.0 111.079597 12.0 113.095497 999.0 113.102203 14.0 114.099098 19.0 123.079399 11.0 125.095901 153.0 135.115707 20.0 139.111298 121.0 141.091293 11.0 141.126205 40.0 149.096695 70.0 165.126099 12.0 167.106293 121.0 171.099899 29.0 177.126495 46.0 179.106003 89.0 185.116699 249.0 195.138397 176.0 197.118103 67.0 223.132599 99.0 249.222397 81.0 293.210785 798.0 294.213104 35.0 311.168396 76.0 311.220093 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329807 PEPMASS=367.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 205.1578 Da; putative annotation: N/A; putative formula: C12H19N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329807 SCANS=8268 118.029701 24.0 119.049004 31.0 119.0718 12.0 120.045197 30.0 132.047897 13.0 134.056 13.0 144.043396 62.0 147.030396 89.0 160.039795 105.0 161.545898 44.0 162.054199 999.0 162.084305 15.0 188.034698 63.0 206.0448 129.0 257.179504 31.0 367.190399 37.0 367.212402 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329808 PEPMASS=841.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.2255 Da; putative annotation: N/A; putative formula: C32H35N6O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329808 SCANS=8269 59.009399 13.0 59.012501 475.0 59.015499 12.0 69.032997 12.0 71.012398 580.0 72.991699 31.0 73.028099 112.0 81.033096 20.0 83.012497 52.0 85.028 199.0 85.033096 12.0 87.007301 116.0 89.023003 999.0 95.012398 58.0 96.958702 21.0 97.027901 54.0 99.007401 69.0 101.023003 735.0 111.007401 21.0 113.014999 12.0 113.023003 600.0 115.039001 18.0 119.0336 422.0 121.028198 13.0 125.023102 188.0 127.038803 12.0 131.033707 84.0 141.0186 16.0 143.033707 148.0 149.044403 40.0 161.044403 201.0 167.034302 15.0 179.054993 355.0 185.045303 21.0 193.070694 57.0 203.056107 22.0 211.001099 16.0 221.065994 450.0 222.069794 14.0 245.067307 17.0 249.061905 15.0 263.076508 32.0 337.11319 17.0 355.124115 70.0 365.110901 12.0 383.11911 170.0 499.163788 16.0 517.178101 38.0 545.171509 16.0 679.231506 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329809 PEPMASS=473.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 294.147 Da; putative annotation: N/A; putative formula: C11H19N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F10:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329809 SCANS=8270 53.426998 112.0 59.013199 999.0 71.013397 569.0 73.028999 220.0 81.726601 145.0 85.029198 245.0 89.0242 309.0 90.063301 145.0 94.835503 144.0 101.024399 659.0 103.003601 506.0 103.014801 200.0 113.0252 156.0 119.0354 151.0 125.0606 155.0 125.096802 165.0 165.092102 753.0 171.102493 284.0 279.345886 139.0 311.149689 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329810 PEPMASS=387.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11S-Hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid (delta mass: 67.9896 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329810 SCANS=8271 59.013599 109.0 110.559502 24.0 149.097504 70.0 151.113007 57.0 159.369202 20.0 167.1082 999.0 207.101395 101.0 211.135101 23.0 230.093903 37.0 257.228088 45.0 262.974091 26.0 301.219513 73.0 319.230408 495.0 341.211792 153.0 359.209991 29.0 387.211304 36.0 387.30661 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329811 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 246.0734 Da; putative annotation: N/A; putative formula: C10H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329811 SCANS=8272 55.018902 63.0 57.034401 41.0 59.013802 712.0 59.0173 47.0 71.008797 30.0 71.013802 941.0 71.215202 24.0 73.029503 400.0 83.013702 151.0 85.029404 335.0 87.008904 60.0 89.0243 331.0 91.040199 77.0 95.014 71.0 97.029404 120.0 98.555397 30.0 99.008904 93.0 101.024399 999.0 103.039703 58.0 113.024399 536.0 115.040001 60.0 119.034798 137.0 125.0243 212.0 129.019394 35.0 131.035004 38.0 133.050507 536.0 133.062103 44.0 143.035095 111.0 157.0504 91.0 159.029495 57.0 161.045593 358.0 173.237396 26.0 187.061798 33.0 199.061707 26.0 200.173904 47.0 201.350296 28.0 203.057007 70.0 221.066193 42.0 235.082001 610.0 245.0672 87.0 253.092407 79.0 339.197388 34.0 348.660614 24.0 397.135406 468.0 397.202301 38.0 397.231201 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329812 PEPMASS=788.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 609.5705 Da; putative annotation: N/A; putative formula: C39H71N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:8009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329812 SCANS=8273 59.013901 974.0 68.679703 185.0 71.014 443.0 78.958801 317.0 87.439301 180.0 89.0243 873.0 93.377403 190.0 100.933502 203.0 101.024696 517.0 113.024101 229.0 119.034401 442.0 126.960602 187.0 144.923904 228.0 152.996201 392.0 239.532501 196.0 253.218506 999.0 254.222504 603.0 255.2323 371.0 281.285004 238.0 327.288696 337.0 382.332001 834.0 532.390076 277.0 563.591492 264.0 626.57373 296.0 728.352905 255.0 788.619324 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329813 PEPMASS=603.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 410.3546 Da; putative annotation: N/A; putative formula: C29H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097007_n:scan:2492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329813 SCANS=8274 55.769501 159.0 59.012299 708.0 59.0728 178.0 59.3489 161.0 62.8172 178.0 71.012398 374.0 72.991501 951.0 73.027901 264.0 77.961899 180.0 85.027901 414.0 89.023003 233.0 101.023102 423.0 103.002296 309.0 113.023003 706.0 119.131401 192.0 123.799301 194.0 145.901093 201.0 193.034302 999.0 296.605713 240.0 436.417206 214.0 471.452789 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329814 PEPMASS=185.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329814 SCANS=8275 67.407097 28.0 73.0299 500.0 78.126701 29.0 84.999603 28.0 87.306 31.0 91.551201 29.0 97.426201 29.0 99.926201 88.0 101.610901 27.0 102.577797 28.0 112.9963 30.0 116.925003 55.0 116.929298 784.0 117.056503 999.0 134.212494 29.0 140.900604 48.0 141.093506 34.0 182.540405 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329815 PEPMASS=613.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside (delta mass: 146.0586 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329815 SCANS=8276 55.018002 24.0 57.033699 30.0 58.0051 12.0 59.012901 892.0 69.033699 14.0 71.013 982.0 72.992302 15.0 73.028702 433.0 75.007896 14.0 81.033798 11.0 83.013 105.0 85.028702 462.0 87.007896 32.0 89.023598 341.0 95.0131 73.0 97.028702 49.0 99.008003 159.0 99.044403 10.0 101.023598 999.0 103.039299 162.0 111.008003 17.0 113.023598 652.0 115.039299 16.0 119.034203 141.0 125.023804 46.0 127.039299 24.0 129.0186 28.0 131.034393 14.0 141.018494 10.0 143.034393 85.0 145.050003 33.0 159.029404 168.0 161.044998 893.0 163.060593 128.0 179.055893 15.0 247.082306 21.0 303.506012 10.0 389.269714 11.0 449.292603 10.0 467.301605 716.0 613.360474 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329816 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 162.0528 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329816 SCANS=8277 71.011299 153.0 71.011803 272.0 71.012398 372.0 71.013 309.0 71.013496 184.0 73.027298 162.0 73.027901 245.0 73.028503 233.0 73.029099 146.0 89.0215 179.0 89.022301 306.0 89.023102 392.0 89.023903 301.0 89.024696 175.0 97.026299 138.0 97.027199 242.0 97.028099 321.0 97.028999 257.0 97.029999 152.0 101.021004 393.0 101.022003 716.0 101.023003 999.0 101.023903 851.0 101.024902 514.0 101.025803 203.0 113.022903 189.0 113.024002 171.0 119.033096 199.0 119.034302 209.0 119.035599 138.0 143.031296 147.0 143.032898 236.0 143.0345 249.0 143.036194 165.0 161.039902 300.0 161.041901 603.0 161.043793 916.0 161.045807 882.0 161.047699 561.0 161.049606 262.0 179.050095 159.0 179.052399 302.0 179.054703 438.0 179.057007 392.0 179.059204 242.0 221.059799 171.0 221.062897 300.0 221.065994 402.0 221.069107 324.0 221.072296 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329817 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 328.1156 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A11:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329817 SCANS=8278 59.013 20.0 67.018097 16.0 71.0131 77.0 73.028801 25.0 81.033997 34.0 83.013199 18.0 85.028999 37.0 87.008301 17.0 95.013397 22.0 96.992798 22.0 101.024002 76.0 107.013603 22.0 108.0214 77.0 109.029297 14.0 111.008698 21.0 113.0243 61.0 123.008797 19.0 123.044998 182.0 125.0242 27.0 151.003601 154.0 151.039597 13.0 152.011398 133.0 153.019196 262.0 154.026794 33.0 162.031998 11.0 166.026993 74.0 167.034897 990.0 168.042694 999.0 169.050995 12.0 181.050507 23.0 183.066101 311.0 209.045898 12.0 221.045197 13.0 251.056595 22.0 296.053589 59.0 311.077301 685.0 480.129608 10.0 495.150513 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329818 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 160.0373 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329818 SCANS=8279 59.012798 329.0 60.412201 17.0 61.987301 23.0 62.432098 20.0 65.577698 17.0 66.260696 17.0 71.012802 274.0 73.028603 129.0 83.012802 36.0 85.028503 149.0 87.007797 41.0 88.182297 16.0 89.023399 309.0 94.0289 42.0 97.002899 18.0 99.007797 43.0 101.023499 174.0 112.039001 27.0 113.023201 92.0 115.002899 51.0 127.050102 19.0 130.086502 30.0 131.033997 455.0 131.044403 11.0 145.049698 44.0 164.072205 31.0 165.073395 20.0 175.087906 27.0 177.057999 23.0 177.076202 999.0 187.095306 59.0 193.097702 62.0 217.098404 22.0 222.2827 28.0 265.119598 168.0 265.151093 40.0 291.098114 24.0 309.108887 126.0 309.147888 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329819 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 252.0638 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329819 SCANS=8280 53.144299 161.0 57.781399 172.0 59.012501 929.0 67.649498 183.0 71.012299 534.0 72.991798 999.0 73.028099 230.0 84.298401 238.0 85.028198 632.0 89.022797 318.0 93.905998 225.0 101.022903 410.0 103.002602 257.0 113.022903 712.0 113.605598 194.0 125.023201 491.0 162.555695 197.0 193.0336 281.0 208.412094 192.0 228.584702 203.0 269.06601 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329820 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 174.052 Da; putative annotation: D-(?)-Quinic acid - 30.0 eV; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329820 SCANS=8281 55.018101 19.0 57.033901 19.0 58.005299 30.0 59.0131 87.0 61.516701 13.0 67.018402 14.0 69.033997 24.0 71.013298 261.0 72.992599 25.0 73.028999 358.0 81.034203 33.0 83.013298 18.0 83.049698 91.0 83.241203 13.0 85.029198 135.0 87.008202 39.0 89.024101 202.0 90.428902 14.0 93.034401 713.0 95.013702 17.0 97.029198 22.0 99.008598 83.0 99.045097 66.0 101.024498 135.0 109.029701 41.0 111.045097 232.0 113.0242 140.0 114.437302 14.0 119.034897 59.0 129.019104 34.0 135.044998 54.0 137.024506 218.0 143.034897 60.0 149.755096 16.0 155.034897 107.0 161.0242 26.0 161.045502 150.0 173.045395 999.0 179.0345 17.0 179.056305 150.0 191.055893 168.0 221.066605 18.0 234.526794 14.0 260.851898 15.0 271.556885 16.0 275.081085 15.0 341.108704 701.0 353.087006 34.0 355.485596 21.0 515.139771 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329821 PEPMASS=813.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 664.3683 Da; putative annotation: N/A; putative formula: C33H52N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329821 SCANS=8282 59.012501 125.0 68.335403 24.0 71.012497 280.0 73.028099 28.0 85.028297 46.0 87.007301 17.0 87.043602 45.0 89.023102 380.0 99.007599 16.0 101.023201 504.0 113.023201 142.0 119.033699 22.0 131.033905 695.0 149.044495 417.0 191.055496 999.0 251.077393 24.0 253.217102 20.0 261.096893 13.0 263.077209 53.0 281.087891 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329822 PEPMASS=561.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329822 SCANS=8283 57.034 22.0 59.013199 53.0 71.013397 32.0 83.049797 452.0 84.0532 31.0 85.029099 22.0 89.024101 38.0 95.049896 18.0 101.0606 101.0 109.029404 122.0 110.032799 13.0 113.024597 18.0 115.076401 63.0 121.029404 523.0 122.032799 29.0 125.0243 13.0 143.071304 16.0 147.045105 138.0 148.048294 12.0 169.014099 59.0 179.071304 94.0 180.074707 10.0 205.086899 999.0 206.090103 143.0 217.087097 20.0 327.123596 851.0 328.127014 199.0 459.165802 29.0 460.168213 17.0 561.233582 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329823 PEPMASS=559.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 264.1205 Da; putative annotation: N/A; putative formula: C11H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329823 SCANS=8284 59.013 74.0 71.0131 50.0 83.047096 14.0 83.049698 475.0 84.053001 27.0 85.028801 11.0 89.023804 36.0 91.913399 18.0 93.034103 18.0 95.049599 13.0 101.024101 55.0 101.060501 422.0 102.063797 24.0 113.024399 53.0 115.076302 386.0 116.079597 31.0 119.034798 15.0 125.0242 81.0 143.071198 56.0 157.014206 15.0 161.045303 11.0 169.014099 197.0 189.091995 999.0 190.095398 117.0 203.092499 14.0 295.133911 397.0 296.13739 99.0 300.027405 15.0 300.998596 50.0 302.002686 16.0 391.032013 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329824 PEPMASS=457.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329824 SCANS=8285 58.209999 24.0 58.9674 20.0 59.013199 37.0 60.4077 20.0 61.283199 24.0 61.481701 19.0 64.401199 22.0 67.553398 20.0 74.885101 20.0 77.108299 22.0 79.8983 20.0 81.710197 25.0 82.968201 21.0 83.049797 596.0 83.052299 19.0 93.034401 28.0 98.246201 24.0 107.172997 22.0 109.029297 29.0 125.024498 23.0 146.961502 30.0 161.060501 41.0 169.013901 29.0 171.958298 25.0 176.539001 22.0 182.818497 24.0 184.431702 22.0 189.091995 999.0 190.0952 129.0 203.071304 56.0 254.234497 25.0 259.205688 22.0 282.738007 24.0 295.133606 472.0 296.136688 117.0 299.990814 28.0 325.107788 77.0 383.019501 26.0 417.140015 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329825 PEPMASS=895.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(4-hydroxycinnamoyl)glucose (delta mass: 424.1731 Da; putative annotation: N/A; putative formula: C21H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run152:scan:2033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329825 SCANS=8286 119.050301 17.0 145.029495 317.0 163.040207 87.0 187.0401 24.0 202.078796 10.0 205.050705 17.0 235.061203 15.0 265.071686 33.0 307.082214 87.0 411.108307 15.0 423.165802 66.0 445.113708 12.0 447.071991 18.0 469.171295 16.0 470.174805 14.0 471.128906 999.0 895.301025 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329826 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 48.0727 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E7:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329826 SCANS=8287 56.991699 67.0 59.0131 560.0 70.348503 66.0 70.869003 69.0 71.013199 387.0 72.476601 73.0 73.028702 131.0 83.049797 627.0 89.024101 815.0 97.065804 183.0 101.0242 281.0 101.060303 112.0 106.526604 66.0 111.081398 187.0 113.024597 260.0 119.035103 263.0 125.097 557.0 128.601898 80.0 137.097198 220.0 145.0504 814.0 151.0401 142.0 154.417496 84.0 156.793793 84.0 159.066193 276.0 161.044907 113.0 163.445908 75.0 173.082108 367.0 179.035507 356.0 179.055695 143.0 181.674301 99.0 187.097504 999.0 209.082397 149.0 219.087997 144.0 233.103607 87.0 247.119598 137.0 247.654205 81.0 261.135315 234.0 261.618408 78.0 269.083496 122.0 314.078491 103.0 326.078888 116.0 329.103302 477.0 341.103394 333.0 359.113708 252.0 371.116302 117.0 389.180908 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329827 PEPMASS=337.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 188.0691 Da; putative annotation: N/A; putative formula: C9H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329827 SCANS=8288 51.333599 177.0 59.0126 347.0 59.8993 182.0 61.987202 303.0 71.012703 491.0 74.086502 195.0 78.6073 223.0 85.028198 408.0 89.0233 501.0 101.0233 394.0 113.023399 295.0 128.034195 999.0 129.018204 625.0 131.033997 529.0 162.484299 196.0 171.040298 319.0 205.0728 237.0 208.061295 185.0 221.225006 226.0 221.245804 208.0 265.087708 208.0 293.076385 227.0 307.141205 201.0 337.105988 501.0 337.144806 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329828 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.1067 Da; putative annotation: N/A; putative formula: C12H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329828 SCANS=8289 54.879501 177.0 59.012798 503.0 59.803501 162.0 61.987 250.0 69.826302 186.0 71.013 300.0 71.099503 196.0 73.028297 259.0 89.023201 818.0 96.953697 202.0 97.028603 409.0 100.928497 185.0 101.023598 999.0 103.4608 212.0 111.018501 181.0 113.0233 421.0 115.445702 196.0 119.033798 306.0 128.034302 610.0 128.940399 221.0 131.034302 291.0 132.770706 184.0 143.033905 316.0 149.043793 264.0 161.0448 464.0 169.942505 217.0 173.929596 258.0 179.055298 538.0 190.194702 175.0 263.076691 406.0 298.490112 205.0 313.650604 179.0 322.242798 216.0 373.592285 199.0 407.430786 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329829 PEPMASS=594.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 445.1596 Da; putative annotation: N/A; putative formula: C30H24NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329829 SCANS=8290 59.012798 194.0 71.012802 323.0 89.0233 342.0 94.215599 95.0 101.023201 108.0 113.023399 465.0 117.545502 114.0 124.9058 107.0 128.034302 256.0 131.033707 999.0 140.784103 99.0 180.065903 514.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329830 PEPMASS=621.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 472.1442 Da; putative annotation: N/A; putative formula: C18H24N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329830 SCANS=8291 51.712898 67.0 51.921501 75.0 59.012798 419.0 67.899696 79.0 71.012901 286.0 73.028397 228.0 75.007698 305.0 81.437798 70.0 85.028297 125.0 86.4142 69.0 89.0187 60.0 89.023598 636.0 93.077202 72.0 101.023399 727.0 113.023697 471.0 116.927002 184.0 117.0187 95.0 119.033798 179.0 128.034302 146.0 131.034103 999.0 143.033798 146.0 147.029297 134.0 149.044693 192.0 161.044693 310.0 177.039093 91.0 179.055298 304.0 191.055801 135.0 207.050507 420.0 217.889801 67.0 221.066101 257.0 222.762604 78.0 237.061905 112.0 237.662796 70.0 263.077515 365.0 271.211914 81.0 281.085388 92.0 306.205811 84.0 309.082886 117.0 317.145386 101.0 323.09729 124.0 335.101013 165.0 353.109406 323.0 395.120789 115.0 455.138214 135.0 458.399292 77.0 459.18631 77.0 485.152313 123.0 511.776489 85.0 568.68103 77.0 621.18927 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329831 PEPMASS=342.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Da:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329831 SCANS=8292 63.962002 97.0 64.969803 129.0 68.995201 31.0 74.961502 12.0 94.994797 18.0 112.985901 68.0 139.993896 108.0 141.001801 526.0 142.005493 10.0 164.075195 161.0 166.993301 17.0 192.989807 16.0 198.059601 505.0 199.062195 32.0 204.989502 12.0 214.994705 12.0 216.989105 108.0 232.984299 12.0 236.995499 89.0 240.106598 68.0 252.990097 10.0 254.987305 31.0 282.981598 33.0 284.096313 999.0 285.098999 93.0 302.985992 28.0 321.000305 11.0 342.05481 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329832 PEPMASS=446.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 162.016 Da; putative annotation: N/A; putative formula: C5H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329832 SCANS=8293 55.018101 37.0 59.013199 66.0 63.9617 37.0 64.969803 47.0 71.009697 11.0 71.013298 198.0 72.992599 73.0 75.008003 11.0 87.0084 14.0 89.024002 68.0 99.008598 695.0 103.003502 30.0 117.019402 187.0 133.014099 64.0 139.993698 47.0 141.001602 257.0 142.998993 23.0 146.961304 25.0 161.009293 999.0 162.012604 14.0 164.075394 65.0 173.997406 10.0 174.9561 280.0 198.059601 251.0 240.106293 27.0 242.943802 43.0 284.096191 507.0 285.099701 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329833 PEPMASS=360.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 167.0343 Da; putative annotation: N/A; putative formula: C7HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_O:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329833 SCANS=8294 55.8755 134.0 58.959301 149.0 59.013199 792.0 61.451801 171.0 71.013496 230.0 72.992599 927.0 73.029297 197.0 73.670898 172.0 77.053101 160.0 85.029099 350.0 89.0243 299.0 101.024597 361.0 103.003799 229.0 113.024597 850.0 129.849304 167.0 133.014801 320.0 154.996704 287.0 179.623093 185.0 193.035706 999.0 219.7444 193.0 256.282715 208.0 293.125214 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329834 PEPMASS=244.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 81.9545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329834 SCANS=8295 79.952904 32.0 81.950699 68.0 82.9589 11.0 119.0466 18.0 134.057693 28.0 147.031403 100.0 149.033707 11.0 160.040207 20.0 162.053696 999.0 164.033005 69.0 244.007599 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329835 PEPMASS=315.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 128.121 Da; putative annotation: N/A; putative formula: C8H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096816_n:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329835 SCANS=8296 58.0284 75.0 59.012501 27.0 101.070999 25.0 109.039597 26.0 119.049202 46.0 125.034103 14.0 125.070801 345.0 125.095497 26.0 127.050102 471.0 128.034103 82.0 143.081604 96.0 145.060806 999.0 149.059998 30.0 150.063095 31.0 151.065399 21.0 169.061005 217.0 170.045197 12.0 187.071793 354.0 187.097794 19.0 207.102707 19.0 211.019104 11.0 247.094498 12.0 271.192505 11.0 297.182495 48.0 315.191803 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329836 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 330.1678 Da; putative annotation: N/A; putative formula: C16H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329836 SCANS=8297 71.013802 125.0 73.029404 160.0 75.008698 17.0 83.013802 33.0 85.029503 78.0 87.008698 39.0 87.045097 22.0 89.024399 177.0 97.029503 10.0 99.008904 11.0 101.024498 402.0 103.0401 108.0 113.024498 67.0 115.040199 82.0 119.035103 101.0 125.024498 28.0 127.040001 11.0 131.035095 75.0 133.029602 20.0 135.045105 17.0 143.035095 106.0 145.029495 18.0 145.050797 69.0 161.024506 76.0 161.0457 27.0 163.061295 999.0 173.497604 17.0 179.056198 32.0 202.0504 20.0 202.078796 222.0 202.100998 19.0 205.071793 224.0 235.082199 14.0 265.092987 140.0 301.165802 75.0 307.103912 13.0 315.180115 11.0 325.114502 23.0 447.127991 17.0 447.223602 719.0 447.255493 29.0 493.205688 22.0 493.230103 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329837 PEPMASS=713.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.1477 Da; putative annotation: N/A; putative formula: C23H23N8O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329837 SCANS=8298 57.033699 22.0 59.0131 123.0 71.013199 41.0 72.992302 11.0 75.008202 49.0 85.028999 363.0 87.008301 12.0 89.024101 10.0 95.013603 162.0 99.008598 124.0 103.003304 79.0 113.024399 971.0 114.027702 15.0 115.003601 17.0 117.019501 40.0 127.243301 10.0 129.019699 21.0 175.024994 293.0 253.050903 999.0 254.054794 68.0 283.082703 11.0 429.082794 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329838 PEPMASS=397.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:9066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329838 SCANS=8299 50.396801 50.0 56.365398 60.0 57.033901 193.0 68.093498 67.0 74.797096 60.0 99.299797 61.0 102.777199 67.0 103.595398 76.0 109.132896 71.0 109.192902 71.0 112.985603 171.0 121.029503 509.0 124.711197 75.0 139.538803 68.0 146.246796 64.0 149.060699 175.0 163.076508 115.0 165.055405 999.0 166.058899 101.0 167.378693 68.0 179.071304 366.0 187.037704 270.0 201.053299 766.0 209.079605 175.0 212.028397 73.0 219.027298 439.0 236.328293 72.0 251.361694 64.0 292.064392 74.0 329.139496 245.0 351.12149 423.0 388.641815 79.0 394.391205 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329839 PEPMASS=331.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329839 SCANS=8300 52.831001 40.0 53.032101 34.0 56.228699 31.0 56.844898 41.0 59.013199 74.0 65.002701 68.0 66.883904 37.0 71.013298 78.0 83.013496 144.0 89.023399 38.0 93.0345 100.0 95.013199 45.0 101.023697 60.0 121.029602 45.0 124.016602 134.0 138.031998 104.0 139.004196 75.0 139.039703 149.0 142.998703 39.0 152.0112 79.0 161.024094 52.0 165.019104 180.0 166.026993 966.0 166.040405 75.0 166.998398 184.0 173.060501 77.0 177.017395 49.0 181.050507 999.0 192.006302 85.0 198.016098 50.0 207.028503 65.0 225.0401 335.0 269.080597 47.0 287.055908 111.0 287.093201 149.0 313.071411 93.0 331.044312 86.0 331.082092 648.0 331.1203 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329840 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 340.1373 Da; putative annotation: N/A; putative formula: C16H25N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329840 SCANS=8301 51.5313 101.0 58.004902 135.0 59.012798 999.0 62.1591 108.0 71.012703 472.0 72.992104 213.0 73.028503 207.0 75.008102 115.0 83.012604 109.0 85.028397 187.0 87.0075 257.0 89.023399 640.0 90.803596 102.0 95.049301 121.0 96.959 232.0 97.027298 117.0 101.023102 396.0 113.023201 397.0 115.038696 158.0 131.034698 115.0 143.033798 156.0 157.050003 130.0 161.045502 133.0 199.111496 144.0 219.465805 841.0 253.425095 153.0 273.370789 120.0 303.155304 259.0 383.156708 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329841 PEPMASS=549.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 374.2442 Da; putative annotation: N/A; putative formula: C17H35N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_23:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329841 SCANS=8302 57.033298 19.0 59.012798 105.0 61.028702 18.0 68.994499 34.0 71.012802 105.0 72.991798 28.0 73.028297 22.0 75.007698 167.0 78.957802 13.0 85.028397 336.0 87.007698 58.0 89.023499 51.0 93.312599 11.0 95.012703 99.0 99.001198 15.0 99.007599 170.0 101.023003 22.0 103.002602 69.0 112.984398 84.0 112.9991 14.0 113.0233 924.0 113.036903 13.0 114.026604 19.0 115.0028 55.0 117.018097 96.0 127.049797 16.0 129.018097 55.0 136.051407 56.0 137.312698 13.0 137.324097 12.0 139.002304 14.0 149.059601 297.0 157.013107 34.0 175.023697 342.0 191.054504 15.0 211.108704 20.0 223.169693 61.0 315.086212 11.0 372.228912 15.0 373.237213 846.0 374.239502 101.0 374.290405 13.0 384.988403 11.0 487.266388 55.0 488.270203 10.0 503.249512 25.0 531.259888 28.0 548.312805 47.0 549.00592 12.0 549.269226 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329842 PEPMASS=879.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 552.244 Da; putative annotation: N/A; putative formula: C26H40N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329842 SCANS=8303 55.0592 63.0 59.581402 66.0 62.622398 54.0 64.808403 61.0 65.040604 63.0 71.291 68.0 72.213501 62.0 75.624001 64.0 79.5093 81.0 83.050003 163.0 85.4151 70.0 96.698097 66.0 106.968399 76.0 118.589897 82.0 120.488998 66.0 121.029404 279.0 124.408096 66.0 124.9515 65.0 139.955505 73.0 153.843796 77.0 157.163696 86.0 179.071396 120.0 183.139008 139.0 205.086594 853.0 227.128998 172.0 228.132294 82.0 232.397507 78.0 302.001892 94.0 318.3461 83.0 321.344788 80.0 327.123596 999.0 328.127502 303.0 362.434998 93.0 449.570007 77.0 454.693115 74.0 636.762512 82.0 733.33313 100.0 863.460571 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329843 PEPMASS=549.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 290.1031 Da; putative annotation: N/A; putative formula: C11H19N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329843 SCANS=8304 78.960999 11.0 96.970596 152.0 138.981705 27.0 168.995697 54.0 199.005707 142.0 202.077301 15.0 229.019608 13.0 235.004593 21.0 259.023804 328.0 271.030701 23.0 289.037415 999.0 462.0979 119.0 469.173706 124.0 549.049683 49.0 549.079529 110.0 549.128296 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329844 PEPMASS=448.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 219.0631 Da; putative annotation: N/A; putative formula: C4H10N7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329844 SCANS=8305 78.959396 73.0 96.972801 69.0 138.980301 77.0 188.043106 78.0 211.000198 344.0 211.012299 28.0 218.071701 166.0 229.011795 999.0 272.006989 21.0 273.048187 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329845 PEPMASS=347.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:9805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329845 SCANS=8306 66.340599 61.0 79.238297 69.0 81.995399 60.0 89.525101 64.0 90.4338 62.0 109.029701 154.0 113.921303 72.0 116.256302 67.0 118.336098 70.0 121.029404 127.0 125.024597 114.0 151.003403 102.0 151.040207 100.0 165.018997 358.0 170.408096 66.0 172.357101 63.0 177.019104 148.0 178.419907 72.0 181.3311 69.0 203.952301 65.0 215.606201 65.0 229.050705 240.0 247.060806 85.0 271.063507 81.0 294.797089 69.0 315.051208 999.0 316.053589 198.0 320.24881 77.0 320.564209 70.0 347.11441 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329846 PEPMASS=333.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 145.0531 Da; putative annotation: N/A; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_06:scan:3471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329846 SCANS=8307 59.0098 18.0 59.0126 280.0 68.888496 31.0 70.717003 11.0 84.894402 11.0 91.999001 11.0 94.925201 23.0 95.917198 23.0 99.9244 57.0 109.895897 19.0 112.984596 13.0 115.920197 12.0 116.0494 87.0 116.927498 134.0 125.891602 65.0 126.889603 14.0 137.891006 12.0 138.889801 19.0 139.907196 49.0 142.065399 39.0 144.044205 120.0 144.080902 31.0 158.059692 11.0 175.860901 52.0 183.897507 50.0 188.071106 999.0 189.850601 91.0 190.848602 21.0 208.859207 20.0 218.852798 36.0 219.851303 37.0 287.841797 16.0 333.120087 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329847 PEPMASS=717.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 542.1514 Da; putative annotation: N/A; putative formula: C19H31N2O14P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329847 SCANS=8308 52.952801 29.0 53.514198 26.0 59.014099 99.0 71.014198 71.0 72.993401 57.0 73.0298 290.0 82.698997 24.0 85.0298 398.0 87.009003 999.0 95.014198 56.0 96.960503 841.0 97.030197 111.0 98.956299 32.0 101.024803 54.0 103.040604 155.0 111.009598 37.0 113.024902 422.0 115.004097 179.0 122.567596 24.0 126.904999 30.0 129.020004 30.0 131.035507 83.0 157.015106 202.0 173.046402 73.0 175.010498 20.0 175.025406 971.0 175.045197 34.0 216.909897 44.0 217.036102 258.0 218.887299 33.0 235.268204 28.0 236.572906 26.0 247.840195 42.0 361.077606 75.0 367.262512 29.0 537.113403 162.0 555.120483 84.0 597.135376 47.0 699.161316 182.0 717.172913 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329848 PEPMASS=1073.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 912.2623 Da; putative annotation: N/A; putative formula: C66H43O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329848 SCANS=8309 59.014198 172.0 62.214298 87.0 69.8349 95.0 71.014099 617.0 72.993401 162.0 73.0299 337.0 75.0093 103.0 83.014503 115.0 85.0298 489.0 87.009201 321.0 89.024803 360.0 97.0299 153.0 99.009102 172.0 100.040604 166.0 101.024399 600.0 101.785004 82.0 107.886398 75.0 113.024902 999.0 119.0354 188.0 125.025497 245.0 126.056396 98.0 129.020599 138.0 130.0522 87.0 131.035507 218.0 142.052002 120.0 143.035797 199.0 161.045898 668.0 168.529007 93.0 179.057205 348.0 212.637299 96.0 217.033905 97.0 219.051804 84.0 221.067703 170.0 263.077606 195.0 323.096893 150.0 341.113098 94.0 383.1185 152.0 485.153809 136.0 503.167694 98.0 545.171326 105.0 571.197998 98.0 587.192322 125.0 688.232483 131.0 942.430786 104.0 1027.290894 104.0 1030.249756 90.0 1064.529297 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329849 PEPMASS=364.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 36.9075 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329849 SCANS=8310 50.688 49.0 51.548599 57.0 53.986 47.0 56.692299 44.0 59.4203 53.0 61.987701 804.0 64.176804 65.0 73.001801 55.0 80.526802 55.0 82.891602 55.0 83.049896 249.0 83.450798 52.0 91.914597 146.0 109.029297 90.0 121.029503 306.0 125.329498 62.0 133.182205 71.0 151.003601 252.0 158.978607 111.0 178.998398 167.0 197.907196 72.0 205.086594 518.0 206.089493 104.0 301.035095 942.0 302.039001 172.0 327.123688 999.0 328.127197 273.0 356.080109 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329850 PEPMASS=365.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 36.0418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:9216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329850 SCANS=8311 60.5028 97.0 60.891602 84.0 66.917 82.0 77.541397 104.0 89.024002 169.0 91.912498 145.0 103.583 95.0 121.029404 180.0 130.036407 102.0 133.366501 97.0 142.568604 99.0 149.060806 199.0 160.975998 113.0 163.076797 117.0 165.055405 999.0 170.5979 100.0 179.071503 580.0 182.127106 96.0 232.438507 98.0 242.918396 117.0 279.862213 121.0 329.139801 537.0 350.416901 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329851 PEPMASS=392.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.9069 Da; putative annotation: N/A; putative formula: C3H8O-1P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329851 SCANS=8312 57.0331 16.0 59.012402 155.0 66.127998 11.0 71.012299 39.0 74.023201 19.0 75.007202 63.0 78.957603 12.0 85.022301 16.0 85.027901 264.0 87.007103 31.0 89.022797 27.0 95.012199 101.0 99.007103 106.0 100.906403 12.0 103.0019 69.0 110.939201 109.0 111.006897 11.0 112.936401 203.0 113.022697 999.0 114.025803 12.0 115.001602 15.0 117.017303 37.0 129.017593 37.0 130.085205 37.0 142.772003 11.0 157.012604 27.0 171.100601 31.0 175.022995 377.0 176.025696 11.0 187.106903 23.0 189.440506 11.0 217.000702 17.0 220.634705 17.0 220.657898 19.0 229.117996 105.0 241.117996 15.0 259.128204 12.0 269.374512 11.0 273.144806 53.0 286.9711 159.0 288.968109 304.0 324.945007 865.0 325.949188 19.0 345.298309 11.0 349.159393 22.0 392.932312 71.0 393.185913 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329852 PEPMASS=436.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 261.9326 Da; putative annotation: N/A; putative formula: C18H-2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329852 SCANS=8313 57.0331 14.0 59.012299 169.0 71.012299 40.0 72.9916 13.0 75.007103 71.0 78.957603 20.0 85.027901 240.0 87.007301 25.0 89.022797 28.0 95.0121 123.0 96.967903 58.0 99.007103 94.0 103.0019 60.0 103.9188 15.0 110.9394 95.0 110.973999 86.0 112.936302 161.0 112.984001 30.0 113.022697 999.0 114.0261 21.0 115.001999 20.0 117.0177 38.0 122.893204 14.0 128.962494 12.0 129.017593 37.0 148.908005 130.0 152.993698 16.0 156.957108 16.0 157.012695 26.0 160.839905 23.0 172.952606 37.0 175.022903 364.0 176.902802 85.0 180.9888 20.0 184.884598 23.0 184.952698 33.0 200.946701 50.0 218.915405 12.0 220.548706 12.0 255.089401 12.0 286.971191 153.0 288.96759 333.0 289.9729 11.0 322.947601 13.0 324.945007 753.0 325.948914 21.0 326.943695 30.0 436.887909 149.0 436.957489 163.0 437.195312 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329853 PEPMASS=407.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.8997 Da; putative annotation: N/A; putative formula: C3H7NO-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329853 SCANS=8314 57.0331 18.0 59.012299 141.0 60.0159 21.0 61.9869 72.0 71.012497 36.0 72.991501 20.0 75.007401 74.0 85.028 293.0 85.033699 20.0 86.031197 79.0 87.007202 22.0 89.022797 16.0 95.012199 116.0 96.015602 25.0 99.007202 118.0 99.924202 142.0 100.010696 29.0 103.002098 73.0 110.939201 145.0 111.9431 17.0 112.936401 195.0 112.944603 15.0 113.022697 999.0 113.940102 30.0 114.017197 20.0 114.0261 387.0 114.933502 31.0 115.002296 17.0 116.927002 23.0 117.017799 48.0 118.898102 15.0 119.945602 14.0 129.018005 24.0 130.020798 14.0 157.012207 33.0 169.929993 17.0 175.022995 381.0 176.026505 169.0 257.945099 63.0 286.970886 161.0 287.974609 109.0 288.968506 176.0 289.971802 232.0 290.9646 64.0 322.948212 184.0 324.944702 154.0 325.948486 525.0 326.942291 358.0 407.867096 378.0 407.928101 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329854 PEPMASS=639.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 135.976 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329854 SCANS=8315 52.628899 136.0 55.838501 98.0 56.034801 95.0 59.012798 635.0 62.8834 100.0 64.380997 108.0 66.878304 104.0 67.548599 141.0 71.012802 355.0 74.368202 117.0 74.371101 111.0 74.417397 100.0 77.080902 94.0 77.750099 111.0 87.007698 236.0 88.870499 119.0 89.0233 999.0 92.263199 108.0 101.0233 581.0 106.692902 107.0 113.023399 402.0 116.795998 108.0 119.033997 125.0 122.496002 108.0 126.1688 102.0 131.033493 105.0 135.029099 152.0 137.453293 101.0 143.034195 133.0 151.382004 111.0 158.785599 117.0 161.044403 131.0 168.117599 113.0 179.055695 606.0 219.117096 104.0 221.066299 350.0 239.213196 108.0 243.048004 174.0 276.205414 101.0 303.496094 160.0 303.512787 186.0 311.023499 124.0 450.938385 127.0 503.161102 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329855 PEPMASS=328.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 149.0508 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_30:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329855 SCANS=8316 52.304501 22.0 59.012798 282.0 68.387199 21.0 68.994598 79.0 71.012802 405.0 85.028603 26.0 87.008003 31.0 89.016998 39.0 89.0233 989.0 96.361504 22.0 100.039299 34.0 101.023399 115.0 112.984497 264.0 113.023399 177.0 113.047997 25.0 119.033699 67.0 129.416199 22.0 131.033295 41.0 143.034195 41.0 148.042694 999.0 149.045303 75.0 161.044693 55.0 179.055206 144.0 198.926804 26.0 226.0112 23.0 268.984497 35.0 315.971191 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329856 PEPMASS=451.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 202.1036 Da; putative annotation: N/A; putative formula: C10H20P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:3421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329856 SCANS=8317 60.456699 73.0 68.883598 72.0 86.023598 80.0 90.241501 73.0 103.561203 73.0 120.011597 184.0 120.5634 77.0 127.087196 108.0 128.034195 999.0 131.110199 72.0 153.066193 89.0 171.076904 622.0 187.930603 93.0 224.975998 111.0 249.055603 214.0 300.787109 75.0 312.847198 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329857 PEPMASS=358.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 223.0301 Da; putative annotation: N/A; putative formula: C12H6N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329857 SCANS=8318 59.013199 22.0 71.012703 30.0 71.013298 43.0 71.013901 37.0 71.014397 23.0 72.991302 31.0 72.991898 63.0 72.9925 97.0 72.993103 95.0 72.993698 61.0 72.994301 28.0 75.006203 43.0 75.006897 144.0 75.0075 311.0 75.008102 490.0 75.008698 515.0 75.0093 341.0 75.009903 171.0 75.010597 46.0 117.017097 21.0 117.018303 35.0 117.019501 43.0 117.020699 32.0 117.021896 18.0 135.022003 22.0 135.023499 33.0 135.024994 106.0 135.026505 358.0 135.028 683.0 135.029404 999.0 135.030899 908.0 135.032394 562.0 135.033905 244.0 135.0354 67.0 135.036896 23.0 135.038406 20.0 137.033295 18.0 139.007904 23.0 139.009399 33.0 139.011002 28.0 140.016098 29.0 140.017593 36.0 140.019196 27.0 182.021301 34.0 182.023605 102.0 182.025894 175.0 182.028198 224.0 182.030594 172.0 182.032898 101.0 182.035202 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329858 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 234.0901 Da; putative annotation: N/A; putative formula: C14H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:4855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329858 SCANS=8319 59.012798 18.0 59.013199 23.0 59.013599 18.0 71.012199 14.0 71.012703 25.0 71.013298 35.0 71.013901 29.0 71.014397 17.0 72.991302 35.0 72.991898 67.0 72.9925 100.0 72.993103 94.0 72.993698 59.0 72.994301 26.0 75.004997 14.0 75.0056 17.0 75.006302 44.0 75.006897 146.0 75.0075 307.0 75.008102 481.0 75.008698 494.0 75.0093 321.0 75.009903 156.0 75.010597 41.0 75.013 11.0 117.016998 18.0 117.018204 30.0 117.019402 36.0 117.020599 26.0 117.021797 15.0 135.020599 16.0 135.022095 23.0 135.023605 37.0 135.024994 116.0 135.026505 374.0 135.028 697.0 135.029495 999.0 135.031006 881.0 135.032501 538.0 135.033997 221.0 135.035507 56.0 135.036896 17.0 135.0383 17.0 135.039795 11.0 135.041306 12.0 167.017197 21.0 167.019196 36.0 167.021301 43.0 167.0233 31.0 167.025299 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329859 PEPMASS=542.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 234.0852 Da; putative annotation: N/A; putative formula: C8H14N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329859 SCANS=8320 60.057499 38.0 65.585503 44.0 67.254501 40.0 71.545998 35.0 78.147903 38.0 87.008698 999.0 92.062599 60.0 98.539597 44.0 107.217796 39.0 119.035103 45.0 127.445999 41.0 170.045593 380.0 290.088898 245.0 308.098785 242.0 342.272095 51.0 462.093109 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329860 PEPMASS=599.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 424.1713 Da; putative annotation: N/A; putative formula: C18H28N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329860 SCANS=8321 59.013401 56.0 62.440201 12.0 66.459198 13.0 66.745598 12.0 71.013702 52.0 72.992996 132.0 73.029503 92.0 75.0084 13.0 76.938004 11.0 78.123398 12.0 83.009201 12.0 83.013702 70.0 85.029404 63.0 87.008499 63.0 89.024101 19.0 92.064598 11.0 99.008698 19.0 100.040001 60.0 101.0242 126.0 103.040199 48.0 113.0243 237.0 115.003502 13.0 119.035004 61.0 129.019104 123.0 131.034897 371.0 140.035507 29.0 142.050705 216.0 154.014603 17.0 157.014099 135.0 161.904694 12.0 163.914398 13.0 170.0466 21.0 173.046097 30.0 175.011993 19.0 175.024704 999.0 184.073593 16.0 202.072601 36.0 211.366394 14.0 215.068298 29.0 224.0681 15.0 284.43811 14.0 290.09079 15.0 299.100403 80.0 310.226715 15.0 318.085907 15.0 336.0961 16.0 378.106293 14.0 396.114014 252.0 480.138092 18.0 599.19342 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329861 PEPMASS=639.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 331.0856 Da; putative annotation: N/A; putative formula: C10H22NO7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329861 SCANS=8322 59.013401 16.0 87.008598 999.0 98.060898 15.0 100.040298 17.0 101.024101 20.0 119.034897 111.0 126.989098 18.0 127.001297 12.0 169.0121 13.0 170.045807 314.0 182.979095 11.0 196.994293 639.0 197.007599 159.0 210.038498 24.0 220.082901 23.0 257.015015 47.0 280.043488 45.0 290.089508 55.0 298.042114 217.0 308.098999 415.0 317.037201 12.0 363.080292 11.0 400.086914 29.0 418.097107 132.0 501.135803 13.0 639.190186 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329862 PEPMASS=541.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 37.971 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_16.12:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329862 SCANS=8323 59.013802 150.0 71.013603 129.0 73.030602 109.0 83.0131 41.0 85.029404 28.0 89.024696 240.0 97.028099 103.0 101.023804 224.0 107.035301 39.0 113.024002 183.0 119.033699 236.0 125.023697 56.0 131.035797 55.0 143.035202 165.0 149.042404 58.0 161.045197 461.0 161.055801 101.0 162.044601 42.0 179.055893 481.0 179.074707 36.0 221.068298 464.0 223.071106 43.0 233.067902 69.0 251.082596 39.0 260.151886 63.0 261.152191 88.0 262.151306 40.0 263.077606 53.0 278.135803 106.0 281.083405 59.0 323.111206 56.0 341.110107 884.0 343.117798 58.0 379.086792 104.0 381.191711 36.0 383.11911 465.0 383.140198 48.0 384.120911 56.0 385.117889 57.0 397.168091 45.0 425.129211 115.0 503.130188 55.0 503.167114 999.0 505.142914 46.0 505.163208 98.0 505.18869 93.0 541.139771 622.0 541.181885 72.0 541.256897 43.0 541.332886 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329863 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxybenzoic acid (delta mass: 72.0062 Da; putative annotation: N/A; putative formula: N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329863 SCANS=8324 55.018101 19.0 57.0336 118.0 59.012798 155.0 59.966301 23.0 61.345402 22.0 68.994797 54.0 68.997299 34.0 71.012802 174.0 74.989998 124.0 75.007896 35.0 83.013 36.0 83.024399 21.0 85.028603 104.0 87.007698 163.0 88.082199 19.0 89.023399 73.0 93.000603 91.0 93.0336 127.0 99.007797 214.0 106.041603 75.0 107.008797 21.0 107.049202 730.0 110.983803 24.0 111.008102 53.0 112.984802 59.0 121.0289 192.0 123.044296 38.0 129.0186 671.0 134.036301 20.0 135.044403 101.0 137.023895 20.0 141.0186 37.0 147.029404 37.0 147.922302 19.0 149.009293 136.0 149.023499 253.0 151.039398 999.0 152.010803 22.0 154.995499 22.0 159.029205 105.0 163.039795 30.0 164.047104 205.0 167.226395 21.0 177.040405 249.0 179.034302 59.0 193.013504 135.0 206.996796 46.0 208.037598 181.0 223.0289 618.0 223.061096 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329864 PEPMASS=643.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 480.2847 Da; putative annotation: N/A; putative formula: C26H36N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329864 SCANS=8325 55.018002 18.0 57.0336 16.0 59.012901 433.0 71.012901 272.0 72.992203 12.0 73.028603 251.0 81.033699 14.0 83.013 83.0 85.028603 120.0 87.007896 45.0 87.044296 13.0 89.023499 213.0 95.013 31.0 97.028702 96.0 99.007896 40.0 101.023598 999.0 103.0392 88.0 111.007896 19.0 113.023598 180.0 115.039299 88.0 119.034203 111.0 125.023598 24.0 127.039299 11.0 131.034393 56.0 141.0186 11.0 143.034302 166.0 145.050003 24.0 159.029404 32.0 161.044998 337.0 163.060699 200.0 179.055695 23.0 205.071396 125.0 247.082397 161.0 265.093506 11.0 303.509491 16.0 451.272095 11.0 611.344116 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329865 PEPMASS=570.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 229.0716 Da; putative annotation: N/A; putative formula: C9H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329865 SCANS=8326 59.012901 85.0 71.012802 57.0 78.818802 57.0 78.958199 72.0 79.2668 48.0 89.023499 159.0 101.023102 62.0 113.023399 73.0 119.033997 153.0 141.990601 46.0 143.033997 84.0 179.055801 167.0 189.142502 52.0 191.001007 54.0 203.072403 54.0 215.597107 142.0 223.002396 49.0 301.915405 56.0 303.505402 112.0 327.597809 59.0 338.697815 52.0 341.108185 999.0 387.113708 370.0 393.634888 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329866 PEPMASS=763.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 572.0792 Da; putative annotation: N/A; putative formula: C24H24N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329866 SCANS=8327 54.7607 24.0 55.918499 22.0 56.031799 25.0 57.033501 47.0 61.433102 27.0 66.454201 30.0 70.814301 25.0 72.5923 24.0 85.025497 57.0 85.028397 999.0 86.812202 27.0 89.875801 25.0 91.188698 24.0 96.9589 29.0 100.006401 24.0 100.964104 24.0 129.018295 120.0 133.028503 198.0 135.190094 24.0 141.015793 61.0 147.0289 390.0 149.023895 42.0 151.000305 39.0 173.008499 55.0 177.018402 184.0 179.034103 68.0 188.968094 24.0 191.018997 936.0 201.016403 183.0 209.029404 352.0 213.001099 309.0 217.011795 27.0 218.306396 26.0 225.2742 26.0 231.011703 300.0 255.009705 33.0 285.368988 31.0 303.048309 61.0 303.506287 116.0 344.790802 31.0 347.038788 140.0 357.009003 41.0 369.046295 172.0 373.018188 40.0 391.028687 321.0 393.043488 104.0 634.112915 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329867 PEPMASS=776.581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 456.3943 Da; putative annotation: N/A; putative formula: C27H48N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329867 SCANS=8328 126.090698 14.0 130.086105 58.0 152.9944 12.0 161.096497 19.0 163.111801 624.0 191.106903 16.0 276.196808 68.0 320.186798 999.0 396.311615 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329868 PEPMASS=211.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid CollisionEnergy:205060 (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run966:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329868 SCANS=8329 80.026703 49.0 108.021698 967.0 108.026299 20.0 108.028397 23.0 123.045197 176.0 152.011505 999.0 152.022598 19.0 167.035004 259.0 173.500504 12.0 196.001404 113.0 202.078796 109.0 202.095993 23.0 202.100494 13.0 211.024902 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329869 PEPMASS=331.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 152.1202 Da; putative annotation: N/A; putative formula: C10H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:6388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329869 SCANS=8330 59.0131 348.0 71.0131 269.0 80.054497 81.0 89.023804 180.0 99.437202 96.0 101.023697 225.0 102.283897 99.0 113.023003 150.0 161.044601 231.0 173.527206 148.0 173.542496 999.0 200.285004 82.0 330.75 103.0 331.176208 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329870 PEPMASS=425.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1,5-dimethyl-4-hexen-1-yl)-7-(3-methyl-2-buten-1-yl)- (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:4119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329870 SCANS=8331 57.033199 30.0 71.048698 23.0 116.6968 10.0 132.057098 49.0 139.111404 38.0 164.046997 17.0 175.112 95.0 187.112396 143.0 218.666702 10.0 222.838806 10.0 229.123093 18.0 240.151794 15.0 295.206787 149.0 295.237915 17.0 313.21759 175.0 357.207214 999.0 370.093994 10.0 425.193909 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329871 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 226.0625 Da; putative annotation: N/A; putative formula: C9H10N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329871 SCANS=8332 58.005199 11.0 59.0131 96.0 69.033997 12.0 71.013298 195.0 72.9925 15.0 73.0289 17.0 83.013496 19.0 85.029198 78.0 87.008301 54.0 89.024002 238.0 95.013496 38.0 97.028999 20.0 99.008598 35.0 101.0243 170.0 107.013603 20.0 108.0215 23.0 109.029404 43.0 113.0243 130.0 116.928497 12.0 119.034897 114.0 121.029404 62.0 123.008499 35.0 125.0242 51.0 131.034607 16.0 135.008606 54.0 137.024094 74.0 143.034897 60.0 149.024307 45.0 151.003494 10.0 152.0112 29.0 153.019196 632.0 161.045303 69.0 167.034805 21.0 177.019104 49.0 179.055893 73.0 195.029694 36.0 197.060593 70.0 213.054398 15.0 221.046799 11.0 221.065704 43.0 235.082199 12.0 242.056702 10.0 243.065994 181.0 245.066498 52.0 263.076508 26.0 279.050507 85.0 297.061707 20.0 323.098114 346.0 459.114014 999.0 567.16748 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329872 PEPMASS=986.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 811.3696 Da; putative annotation: N/A; putative formula: C39H57N9O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent3:scan:6982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329872 SCANS=8333 69.032997 12.0 70.121696 12.0 71.012199 200.0 72.991402 632.0 72.995598 25.0 73.028 37.0 73.994598 19.0 75.007103 87.0 85.027802 303.0 86.031197 34.0 87.007103 32.0 89.022903 88.0 91.600899 24.0 92.188301 47.0 92.194397 26.0 95.012299 99.0 99.007301 44.0 101.022697 102.0 103.002098 155.0 104.005699 13.0 105.017799 203.0 113.014702 25.0 113.022903 999.0 113.031197 26.0 114.026199 118.0 116.9814 29.0 129.017899 71.0 131.033295 97.0 132.037292 22.0 133.013 71.0 157.012802 52.0 161.007904 259.0 162.011597 44.0 163.023499 37.0 175.023605 211.0 176.0271 25.0 177.039307 18.0 193.034302 876.0 194.037598 133.0 205.034195 23.0 249.024796 42.0 423.2901 18.0 648.345276 17.0 823.38092 49.0 824.381775 386.0 826.433228 24.0 839.409302 26.0 880.368774 47.0 986.401123 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329873 PEPMASS=379.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 214.0449 Da; putative annotation: N/A; putative formula: C5H6N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329873 SCANS=8334 59.0131 42.0 59.747601 13.0 69.437897 14.0 71.013298 41.0 72.992599 32.0 73.190903 12.0 75.008301 31.0 85.029099 94.0 87.003197 25.0 87.008499 458.0 87.019897 15.0 87.025398 13.0 89.0243 18.0 93.034203 37.0 99.0084 34.0 101.0243 25.0 105.019402 491.0 123.364197 15.0 127.040001 27.0 129.4785 16.0 147.029602 70.0 165.040497 999.0 191.056198 661.0 213.039307 20.0 313.054993 42.0 361.076385 18.0 379.085785 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329874 PEPMASS=1490.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 767.5882 Da; putative annotation: N/A; putative formula: C40H77N7O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:5980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329874 SCANS=8335 178.283493 17.0 178.292404 18.0 178.293701 13.0 196.033905 14.0 196.0354 18.0 196.036896 18.0 196.038406 12.0 205.193207 13.0 205.194794 21.0 259.235107 12.0 259.237396 35.0 259.239594 59.0 259.241913 72.0 259.24411 53.0 259.246307 30.0 303.210602 14.0 303.213501 26.0 303.216309 27.0 303.219086 36.0 303.221985 115.0 303.224792 378.0 303.2276 702.0 303.230499 999.0 303.233307 874.0 303.236115 533.0 303.239014 220.0 303.241791 59.0 303.244598 16.0 304.23349 16.0 304.236298 14.0 418.261597 29.0 418.266205 51.0 418.270813 64.0 418.275299 48.0 418.279907 27.0 436.266602 31.0 436.271515 84.0 436.276306 141.0 436.281189 172.0 436.286102 127.0 436.290985 72.0 436.295898 23.0 722.472595 27.0 722.483093 95.0 722.49353 195.0 722.503906 300.0 722.514282 298.0 722.52478 192.0 722.535217 92.0 722.545593 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329875 PEPMASS=441.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 196.1213 Da; putative annotation: N/A; putative formula: C10H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_2:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329875 SCANS=8336 82.028297 23.0 85.027901 10.0 87.007301 14.0 88.038803 17.0 96.958298 28.0 99.007401 11.0 112.038597 12.0 113.022797 11.0 113.070503 13.0 114.054497 20.0 115.086098 29.0 116.070198 325.0 124.972298 28.0 127.049698 37.0 127.086403 27.0 128.033798 946.0 129.101898 13.0 130.0858 16.0 146.044403 22.0 148.042297 18.0 155.080994 13.0 157.133102 17.0 166.086105 108.0 171.0289 12.0 181.097397 12.0 183.112793 444.0 195.113098 18.0 212.139404 10.0 213.1241 59.0 223.108902 10.0 227.103195 999.0 227.139999 28.0 245.114304 103.0 254.186905 18.0 280.165497 13.0 312.155914 35.0 323.172394 14.0 326.172302 11.0 335.150513 12.0 353.160004 10.0 397.150909 13.0 441.145386 57.0 441.236786 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329876 PEPMASS=580.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 239.0524 Da; putative annotation: N/A; putative formula: C6HN13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329876 SCANS=8337 53.9622 12.0 54.707199 13.0 56.629501 12.0 59.009102 14.0 59.012402 263.0 71.008202 16.0 71.012299 262.0 73.027901 53.0 78.957497 51.0 80.776901 16.0 85.027802 89.0 87.007004 37.0 89.022797 406.0 95.012199 88.0 96.968002 58.0 99.007004 40.0 101.022697 284.0 113.022697 982.0 114.025703 18.0 116.033897 12.0 118.002899 12.0 119.033203 336.0 124.005402 29.0 125.022697 19.0 127.038597 18.0 131.033203 69.0 137.022995 15.0 143.032898 120.0 148.771194 14.0 149.043503 16.0 152.993607 20.0 155.033295 20.0 157.622498 16.0 159.027603 33.0 161.043594 765.0 162.048004 17.0 171.154694 12.0 179.054199 982.0 185.043503 38.0 221.064804 854.0 222.068802 19.0 281.08551 193.0 341.106812 447.0 383.116699 999.0 384.119598 44.0 425.127197 360.0 443.136902 212.0 580.160828 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329877 PEPMASS=595.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0989 Da; putative annotation: N/A; putative formula: C11H17N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:11315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329877 SCANS=8338 52.615398 80.0 56.750599 71.0 57.959702 75.0 59.013199 172.0 59.674099 81.0 67.394997 89.0 74.565804 88.0 83.049896 264.0 83.240799 82.0 91.482597 84.0 92.987 88.0 93.6259 82.0 100.795601 92.0 101.0243 142.0 101.060699 720.0 106.033798 90.0 112.985603 183.0 115.076401 609.0 147.072403 92.0 158.117096 92.0 169.014404 142.0 171.124298 95.0 180.042999 209.0 183.5336 90.0 189.092102 869.0 190.095795 113.0 193.928696 96.0 195.066498 400.0 205.699799 101.0 225.077499 158.0 227.975296 92.0 295.133606 999.0 296.138885 129.0 317.371002 92.0 344.7966 101.0 345.781586 95.0 349.922211 90.0 351.107605 95.0 397.448914 108.0 397.480988 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329878 PEPMASS=885.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fumiquinazoline D (delta mass: 443.1545 Da; putative annotation: N/A; putative formula: C21H26N5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8282:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329878 SCANS=8339 145.040497 408.0 146.042603 15.0 156.039505 12.0 161.035507 11.0 170.034393 22.0 171.055405 10.0 185.033493 27.0 186.067001 65.0 188.082504 38.0 197.073593 12.0 198.066696 19.0 199.050095 58.0 203.045303 14.0 212.052094 11.0 212.081207 29.0 225.053696 68.0 226.064102 60.0 239.072601 11.0 240.077606 534.0 241.083405 20.0 286.097992 11.0 401.129608 42.0 442.152405 999.0 443.156189 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329879 PEPMASS=869.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-(2-Methylpropanoyl)-.alpha.-D-glucopyranosyl .alpha.-D-glucopyranoside (delta mass: 458.1588 Da; putative annotation: N/A; putative formula: C35H23O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329879 SCANS=8340 73.027397 10.0 87.008102 29.0 87.045303 108.0 101.023903 79.0 119.032997 51.0 129.019104 15.0 143.033005 56.0 161.045807 31.0 163.780594 15.0 323.098297 999.0 324.102203 54.0 411.150696 589.0 412.154297 39.0 457.157013 176.0 458.157501 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329880 PEPMASS=537.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 194.0938 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329880 SCANS=8341 50.1045 20.0 53.9561 18.0 57.034401 23.0 59.013901 558.0 68.995796 167.0 69.034401 22.0 71.013901 315.0 73.029503 44.0 75.251602 22.0 78.959198 144.0 83.013702 22.0 85.029503 108.0 85.544403 21.0 85.740997 25.0 87.008797 27.0 89.024597 202.0 96.969803 79.0 101.024498 173.0 109.029404 34.0 110.975998 33.0 112.985802 78.0 113.0243 131.0 119.0354 112.0 121.102303 254.0 131.034897 36.0 143.035294 71.0 151.112198 26.0 161.046005 56.0 161.097595 30.0 163.0616 158.0 163.114105 28.0 165.092606 59.0 173.232697 23.0 179.056107 172.0 179.108307 34.0 183.0896 17.0 183.102798 999.0 183.119202 40.0 197.1185 47.0 225.1138 115.0 231.4599 23.0 280.860992 25.0 307.105286 32.0 325.113708 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329881 PEPMASS=561.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 382.2352 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:4096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329881 SCANS=8342 54.402802 75.0 54.835201 65.0 59.013901 999.0 63.396099 70.0 67.465797 88.0 71.014 700.0 73.029503 362.0 83.013901 104.0 84.466904 73.0 85.029503 241.0 86.1894 81.0 89.024498 316.0 91.460899 193.0 99.008797 100.0 101.024597 378.0 106.236099 78.0 109.217201 82.0 110.968803 80.0 113.024597 232.0 127.0644 74.0 131.0354 128.0 149.046494 139.0 154.964005 86.0 161.045502 440.0 184.228302 113.0 191.057404 102.0 228.866898 92.0 383.24411 870.0 508.953888 109.0 515.287109 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329882 PEPMASS=481.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid_CID30_170918 (delta mass: 180.5358 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329882 SCANS=8343 71.013 25.0 80.016296 16.0 95.013603 29.0 107.8993 16.0 123.008102 74.0 125.024399 69.0 133.029099 20.0 145.029297 66.0 147.045303 42.0 148.557495 16.0 159.044998 24.0 161.024094 35.0 163.0401 33.0 169.014206 42.0 173.024307 61.0 175.039795 62.0 177.018402 21.0 185.024094 91.0 189.020401 22.0 190.026306 20.0 191.035202 42.0 200.010696 16.0 201.019196 133.0 202.024994 28.0 203.035095 109.0 213.018799 28.0 217.014008 34.0 219.029602 40.0 226.998596 17.0 229.014008 267.0 230.0186 42.0 231.029999 75.0 245.008606 51.0 247.024704 23.0 249.039795 21.0 257.008789 186.0 258.015808 75.0 273.005188 31.0 274.010315 37.0 275.019501 333.0 276.022797 57.0 283.996307 41.0 299.991791 51.0 300.99881 999.0 302.002197 176.0 349.923401 16.0 421.038513 27.0 481.064789 475.0 481.166504 26.0 481.535095 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329883 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:4162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329883 SCANS=8344 101.0242 83.0 113.024002 55.0 119.033997 53.0 159.113998 40.0 161.045395 89.0 166.499496 45.0 167.020493 402.0 179.056595 233.0 201.1259 60.0 221.066498 207.0 281.087799 59.0 341.109192 215.0 342.1073 39.0 357.033112 43.0 383.119507 299.0 384.119904 47.0 405.095398 46.0 425.130188 59.0 503.159485 398.0 504.16571 93.0 505.162811 44.0 525.05719 37.0 545.169312 258.0 546.17511 65.0 571.138611 53.0 580.021912 37.0 587.177673 73.0 605.192383 128.0 617.143127 83.0 621.215698 49.0 623.191406 77.0 633.127197 63.0 645.161621 39.0 646.169373 39.0 651.240723 46.0 662.162598 66.0 663.101074 61.0 665.213074 999.0 666.218384 496.0 667.217102 145.0 668.219727 41.0 669.201477 51.0 671.192871 346.0 672.199524 144.0 672.255981 60.0 673.200623 41.0 673.235107 65.0 677.094727 40.0 691.149292 36.0 693.178284 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329884 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329884 SCANS=8345 53.328899 37.0 53.998001 32.0 57.0336 51.0 59.013 74.0 64.183998 37.0 64.565002 38.0 64.951202 32.0 65.0606 31.0 66.060402 33.0 71.0131 46.0 75.932899 35.0 79.2593 37.0 89.023903 72.0 97.029198 71.0 109.029404 97.0 121.029297 219.0 123.008598 76.0 125.0243 377.0 135.045197 45.0 149.060699 99.0 161.024597 41.0 161.395401 38.0 163.076401 56.0 165.055496 999.0 166.059204 73.0 169.007401 89.0 169.014099 891.0 170.017395 45.0 177.056198 56.0 179.071198 556.0 180.075302 49.0 189.019302 47.0 208.000702 45.0 223.069 41.0 230.585693 38.0 261.004089 68.0 275.020691 56.0 276.093689 41.0 277.034485 51.0 294.909393 40.0 300.998901 129.0 305.793304 44.0 309.113312 55.0 329.139313 834.0 330.143005 232.0 350.158386 39.0 403.974213 42.0 415.884888 44.0 419.699097 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329885 PEPMASS=228.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 46.0775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SPC-WM_n:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329885 SCANS=8346 82.960197 16.0 89.023598 36.0 90.027298 23.0 101.023499 41.0 102.027 41.0 119.034698 10.0 120.037498 12.0 140.115204 11.0 163.060501 12.0 164.064102 57.0 167.143799 42.0 181.071198 188.0 182.0746 999.0 183.076004 38.0 201.002701 21.0 211.133499 86.0 215.774597 14.0 228.011505 66.0 228.034302 35.0 228.159897 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329886 PEPMASS=228.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 45.9813 Da; putative annotation: N/A; putative formula: C4H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329886 SCANS=8347 78.958298 51.0 82.959999 16.0 89.023399 43.0 90.026802 24.0 96.446098 10.0 101.023598 45.0 102.027 40.0 119.034798 10.0 120.037498 15.0 164.063797 50.0 168.042297 67.0 177.464706 11.0 181.071503 183.0 182.074493 999.0 182.101196 13.0 183.075699 17.0 215.761002 21.0 215.782501 14.0 227.991196 10.0 228.013107 62.0 228.0354 19.0 228.160995 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329887 PEPMASS=340.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 120.043 Da; putative annotation: N/A; putative formula: C5H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329887 SCANS=8348 44.995399 61.0 58.028301 71.0 58.836102 61.0 59.010899 999.0 71.010498 214.0 72.039803 61.0 72.992401 71.0 74.033501 61.0 82.765602 61.0 83.017601 71.0 84.5355 61.0 85.0 71.0 86.033203 61.0 89.023003 214.0 95.007698 71.0 99.004997 61.0 100.0355 544.0 101.027496 214.0 103.956902 61.0 113.020302 214.0 114.018997 61.0 116.924599 143.0 117.925102 61.0 118.661903 61.0 118.929901 71.0 119.038803 285.0 142.047104 143.0 142.988297 61.0 148.971802 61.0 154.001602 61.0 158.035507 61.0 159.974197 61.0 161.038895 61.0 177.988205 61.0 182.045898 61.0 189.984604 61.0 192.985306 61.0 198.015701 71.0 213.938705 61.0 248.9673 71.0 279.368713 61.0 279.996185 61.0 280.231415 61.0 326.005188 61.0 340.198914 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329888 PEPMASS=517.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 342.2774 Da; putative annotation: N/A; putative formula: C20H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D006d-14:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329888 SCANS=8349 50.1483 112.0 50.4216 115.0 51.947201 118.0 56.925999 110.0 59.012501 132.0 85.028198 375.0 95.012199 148.0 113.023201 999.0 174.956406 142.0 175.0242 364.0 341.269897 883.0 349.1698 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329889 PEPMASS=547.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 372.122 Da; putative annotation: N/A; putative formula: C21H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d0:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329889 SCANS=8350 54.738602 60.0 57.033298 102.0 57.487301 56.0 59.012501 411.0 62.556999 68.0 64.0373 65.0 67.190598 69.0 71.012398 271.0 75.007301 177.0 85.028297 665.0 87.0075 108.0 89.023102 93.0 93.688904 71.0 95.012497 277.0 99.007202 205.0 103.002403 68.0 104.438301 77.0 113.0233 999.0 115.002403 83.0 117.017998 164.0 123.0075 495.0 140.479996 74.0 275.093292 80.0 371.113403 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329890 PEPMASS=624.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D2:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329890 SCANS=8351 55.018101 74.0 55.817299 29.0 58.005199 42.0 58.3326 29.0 59.0103 61.0 59.013199 999.0 71.013298 599.0 73.028999 139.0 83.013496 116.0 84.010902 50.0 85.029198 211.0 85.182999 31.0 87.008598 60.0 89.024101 665.0 99.008598 88.0 101.0243 704.0 102.400597 34.0 113.024696 255.0 115.040298 60.0 119.0354 172.0 138.032303 346.0 153.055695 584.0 179.251801 35.0 202.064194 133.0 203.071793 121.0 221.080704 46.0 233.080994 171.0 239.055206 47.0 355.119202 58.0 359.115387 47.0 371.115509 106.0 373.1297 169.0 386.134186 63.0 389.122314 56.0 401.160004 88.0 404.148499 163.0 419.171112 433.0 533.991882 39.0 566.210022 49.0 581.223572 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329891 PEPMASS=661.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 67.995 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8246:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329891 SCANS=8352 173.037201 31.0 220.469498 26.0 233.039505 32.0 297.069702 39.0 311.059906 47.0 313.039795 23.0 347.090302 20.0 353.060791 167.0 356.057892 27.0 383.077515 144.0 385.088013 38.0 429.022888 30.0 473.105286 110.0 473.140015 54.0 503.115204 104.0 593.155823 999.0 594.166321 14.0 618.236206 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329892 PEPMASS=607.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N5-Carbamoyl-N2-(phenylacetyl)ornithine (delta mass: 315.1309 Da; putative annotation: N/A; putative formula: C18H23NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8442:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329892 SCANS=8353 81.622498 34.0 131.0802 980.0 157.063507 81.0 174.0849 746.0 249.122803 827.0 271.168213 64.0 275.097809 37.0 290.759613 22.0 292.1297 999.0 313.097595 54.0 607.225281 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329893 PEPMASS=677.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 502.3315 Da; putative annotation: N/A; putative formula: C31H42N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:3735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329893 SCANS=8354 55.701401 13.0 55.704399 41.0 59.012402 47.0 71.012299 38.0 75.007301 21.0 85.028198 119.0 92.660202 19.0 95.012703 38.0 99.007599 43.0 103.002602 36.0 113.0233 372.0 117.018097 10.0 175.024307 109.0 501.324402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329894 PEPMASS=191.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ser (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:2656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329894 SCANS=8355 56.014599 21.0 58.0317 24.0 60.994301 28.0 73.038803 21.0 74.024696 362.0 87.056099 172.0 99.056297 152.0 104.035896 49.0 115.0513 73.0 117.067398 35.0 129.064804 32.0 131.046204 999.0 143.045105 62.0 161.057007 377.0 173.045502 53.0 191.065796 144.0 191.081802 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329895 PEPMASS=208.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_02:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329895 SCANS=8356 59.013199 101.0 66.035103 999.0 108.047501 613.0 134.058105 152.0 141.047394 234.0 208.085495 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329896 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329896 SCANS=8357 54.8386 18.0 55.291302 18.0 63.9366 17.0 65.718903 19.0 66.653297 18.0 70.461998 15.0 73.028801 18.0 78.848198 18.0 93.995003 24.0 98.116898 22.0 108.171501 19.0 121.029297 50.0 122.969398 45.0 147.045197 34.0 148.053101 999.0 163.076706 71.0 192.042694 232.0 193.241592 19.0 207.066193 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329897 PEPMASS=583.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 258.0596 Da; putative annotation: N/A; putative formula: C18H11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:3668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329897 SCANS=8358 69.717903 15.0 77.548203 16.0 79.957497 24.0 80.074402 14.0 119.050598 29.0 119.512001 16.0 135.945297 25.0 170.005096 18.0 183.011597 524.0 184.017807 31.0 195.901001 14.0 197.028305 24.0 217.240601 17.0 311.172394 30.0 325.183197 999.0 326.185791 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329898 PEPMASS=661.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329898 SCANS=8359 57.033798 10.0 59.013302 153.0 68.995399 13.0 71.009598 13.0 71.0131 203.0 73.029198 95.0 83.013496 46.0 85.028801 84.0 87.008202 14.0 89.024399 83.0 93.033997 13.0 99.008301 57.0 101.024399 160.0 106.041603 20.0 112.985802 40.0 113.024597 52.0 115.039902 16.0 119.050797 13.0 125.0242 18.0 141.017105 34.0 143.035095 13.0 175.112701 11.0 177.092102 16.0 187.037292 32.0 191.108398 12.0 213.039703 41.0 213.090393 62.0 281.15509 14.0 299.165314 835.0 303.136292 54.0 321.147003 999.0 407.259491 11.0 461.22049 192.0 483.199799 222.0 593.266418 383.0 615.241272 581.0 617.89801 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329899 PEPMASS=334.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 38.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:11100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329899 SCANS=8360 53.270699 133.0 58.6008 154.0 63.005299 134.0 64.769997 165.0 66.182999 162.0 78.292999 147.0 79.3582 144.0 83.049698 743.0 91.9151 199.0 106.726501 175.0 112.985603 248.0 113.060097 168.0 119.667999 163.0 143.604996 171.0 145.635101 183.0 162.628799 196.0 189.091995 999.0 190.094604 202.0 210.399307 174.0 229.899994 168.0 242.957901 214.0 266.81369 192.0 295.134003 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329900 PEPMASS=187.862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 43.8162 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC2_2:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329900 SCANS=8361 61.9883 94.0 65.998596 55.0 79.957603 61.0 88.6092 23.0 94.935799 23.0 108.321503 28.0 116.0522 48.0 141.869598 83.0 144.0466 999.0 159.880295 86.0 170.25 29.0 188.035904 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329901 PEPMASS=957.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 778.4523 Da; putative annotation: N/A; putative formula: C36H62N10O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329901 SCANS=8362 50.281799 73.0 59.012402 999.0 61.505798 73.0 66.266098 82.0 69.032997 209.0 71.012299 446.0 75.007202 141.0 85.027901 738.0 89.023003 427.0 95.012001 116.0 95.048698 344.0 97.401398 91.0 99.007301 216.0 101.023102 422.0 113.023201 538.0 116.969704 85.0 119.0336 149.0 121.064499 284.0 130.255295 93.0 131.0336 154.0 139.002106 128.0 141.692993 80.0 147.081207 105.0 161.044296 260.0 162.242294 99.0 164.047897 100.0 165.627594 81.0 179.055206 95.0 209.077896 94.0 221.064606 440.0 262.031494 89.0 275.083099 91.0 350.787689 95.0 601.060608 101.0 956.873413 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329902 PEPMASS=219.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_D8_n:scan:28 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329902 SCANS=8363 50.4608 13.0 52.6134 12.0 57.364498 13.0 60.484798 11.0 63.933399 12.0 64.459396 15.0 64.648499 12.0 64.8237 13.0 65.0382 28.0 69.159302 13.0 70.246498 13.0 76.570702 13.0 79.017502 30.0 80.0252 16.0 81.033203 87.0 82.533401 13.0 83.048897 126.0 84.989197 15.0 86.1586 14.0 89.7286 15.0 90.219398 15.0 92.529701 14.0 93.033203 866.0 94.036598 54.0 95.048798 88.0 107.049004 999.0 108.020302 60.0 108.0522 37.0 109.028099 157.0 111.0438 60.0 121.028297 550.0 122.031601 31.0 135.711395 17.0 137.023499 18.0 151.039001 363.0 172.965607 31.0 173.021103 115.0 175.036697 96.0 218.988098 22.0 219.0271 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329903 PEPMASS=327.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 1.9323 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ga.mo._1-A,2_01_16800:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329903 SCANS=8364 51.806599 38.0 61.051601 41.0 67.1036 41.0 79.784599 64.0 139.8806 39.0 142.180603 45.0 155.860199 48.0 162.524399 38.0 183.010605 426.0 184.013901 90.0 187.100006 57.0 196.651794 43.0 197.026199 72.0 197.1008 48.0 197.975601 54.0 198.039795 43.0 201.009003 54.0 210.289001 56.0 211.035904 79.0 211.861404 38.0 212.061005 79.0 222.173798 54.0 225.051407 56.0 282.266113 54.0 321.532898 48.0 325.187805 999.0 325.327606 68.0 325.93631 48.0 326.187103 260.0 326.2612 68.0 327.185089 229.0 327.281708 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329904 PEPMASS=301.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 114.105 Da; putative annotation: N/A; putative formula: C7H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098430_n:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329904 SCANS=8365 57.032902 10.0 58.0284 71.0 59.012402 24.0 85.027702 14.0 87.043198 11.0 101.070503 26.0 109.027802 10.0 109.039597 24.0 125.034302 15.0 125.070602 309.0 127.049896 444.0 128.033997 84.0 143.081299 74.0 145.060593 999.0 169.060806 215.0 170.045395 13.0 173.081207 12.0 176.996094 11.0 183.1017 14.0 187.071503 365.0 195.138901 12.0 197.003006 15.0 197.117996 14.0 201.113007 15.0 215.071198 15.0 239.129303 19.0 257.139404 17.0 283.166992 33.0 301.074493 13.0 301.131104 29.0 301.176605 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329905 PEPMASS=663.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 496.1581 Da; putative annotation: N/A; putative formula: C23H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:3479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329905 SCANS=8366 59.013199 21.0 67.018402 64.0 68.997704 124.0 71.013298 69.0 89.0242 24.0 95.013702 49.0 101.0242 28.0 108.021698 479.0 109.029503 73.0 111.008698 44.0 121.029099 20.0 122.037498 37.0 123.008797 110.0 123.045197 537.0 132.021896 49.0 136.016495 21.0 147.0448 39.0 148.016907 44.0 150.032104 227.0 151.003799 134.0 151.039993 32.0 152.011505 494.0 153.019104 31.0 153.055603 33.0 163.039993 41.0 165.019302 21.0 165.055298 33.0 166.0271 256.0 167.034897 980.0 177.055695 37.0 178.0271 527.0 179.034698 63.0 181.050598 28.0 193.050507 296.0 194.022095 204.0 195.029495 23.0 207.029602 27.0 209.045395 686.0 254.042099 22.0 269.066193 127.0 343.080811 38.0 361.092804 489.0 403.102997 148.0 425.144409 24.0 433.114288 25.0 463.124695 153.0 469.1362 20.0 633.181824 30.0 645.18158 82.0 663.193481 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329906 PEPMASS=515.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 162.049 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_RG4_01_8390:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329906 SCANS=8367 135.041306 216.0 173.045898 449.0 179.032196 805.0 191.055099 999.0 285.032288 202.0 353.082489 692.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329907 PEPMASS=338.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 249.1217 Da; putative annotation: N/A; putative formula: C11H23NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329907 SCANS=8368 55.0182 37.0 57.033798 47.0 58.005299 85.0 59.010101 28.0 59.013199 999.0 66.034401 46.0 71.013298 839.0 72.992699 158.0 81.021599 34.0 83.049599 26.0 85.029198 166.0 85.065399 96.0 86.060799 33.0 87.008598 45.0 89.0242 653.0 92.043198 26.0 97.065598 24.0 101.021599 91.0 103.917397 28.0 110.052498 30.0 113.003098 30.0 113.0158 78.0 114.044098 23.0 124.061798 95.0 124.996696 40.0 126.040901 340.0 126.8657 132.0 128.056595 39.0 131.020004 24.0 138.042007 69.0 139.013504 31.0 139.062103 28.0 140.057297 45.0 154.037292 42.0 154.074005 57.0 156.053207 680.0 157.058197 33.0 166.076004 41.0 167.010498 38.0 168.054993 249.0 174.066605 32.0 182.072205 42.0 185.004105 25.0 187.018906 37.0 188.083298 74.0 198.068405 45.0 200.084793 50.0 210.070297 244.0 216.7285 23.0 242.099396 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329908 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100905 Galactinol|Gla+myo-inositol|6beta-Galactinol|1-O-alpha-D-Galactosyl-D-myo-inositol (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:4821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329908 SCANS=8369 51.691002 113.0 59.013 425.0 63.2216 143.0 71.013397 596.0 87.008202 315.0 88.7696 125.0 89.0243 926.0 101.0242 516.0 113.024902 828.0 119.034897 333.0 129.078506 143.0 143.0354 265.0 161.045593 899.0 179.056396 770.0 263.668091 189.0 278.183014 144.0 341.10849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329909 PEPMASS=289.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100615 Uridine|araU|Uracilriboside|1-beta-D-Ribofuranosyluracil|Uracil-1-beta-D-ribofuranoside (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329909 SCANS=8370 64.806099 81.0 69.476402 87.0 75.278999 73.0 78.190598 82.0 79.1707 96.0 80.679001 86.0 85.667099 81.0 85.772202 98.0 87.601402 83.0 88.406502 75.0 96.824898 103.0 107.734802 78.0 108.999001 97.0 110.024803 705.0 111.020103 253.0 117.373199 86.0 120.9655 98.0 128.035706 198.0 128.968399 88.0 138.973999 93.0 144.307693 93.0 152.035294 121.0 154.133194 95.0 168.031693 104.0 197.301605 87.0 200.056595 463.0 204.364395 83.0 243.062103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329910 PEPMASS=324.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 131.0392 Da; putative annotation: N/A; putative formula: C5H9NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:5533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329910 SCANS=8371 56.461201 198.0 57.057999 181.0 57.198299 219.0 59.0135 788.0 61.988098 287.0 71.013603 282.0 72.687798 188.0 72.992798 685.0 73.029701 244.0 79.525902 199.0 85.029297 275.0 89.023903 195.0 90.437599 189.0 101.0242 357.0 103.003601 261.0 113.0242 721.0 131.035202 226.0 146.960999 828.0 147.032196 237.0 148.040405 213.0 160.039902 496.0 174.9561 999.0 178.276505 444.0 178.292999 450.0 193.035095 900.0 213.994598 255.0 262.01651 435.0 308.472687 195.0 324.073212 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329911 PEPMASS=451.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 276.0618 Da; putative annotation: N/A; putative formula: C11H12N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329911 SCANS=8372 52.985298 95.0 56.145901 101.0 57.033401 109.0 58.940899 112.0 59.012402 566.0 64.763702 114.0 65.303802 124.0 67.687302 121.0 71.012398 488.0 72.9916 157.0 77.297302 110.0 78.634102 107.0 85.028198 999.0 87.007202 244.0 89.023003 211.0 89.625603 120.0 95.012497 295.0 95.283096 140.0 99.007202 392.0 103.002403 187.0 103.993599 117.0 104.215302 129.0 111.014198 118.0 113.022903 991.0 134.035507 175.0 149.059998 337.0 175.022797 200.0 179.302002 147.0 181.416306 144.0 207.065002 937.0 232.695206 137.0 264.275299 155.0 275.092712 307.0 386.098389 140.0 451.124908 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329912 PEPMASS=375.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 196.0373 Da; putative annotation: N/A; putative formula: C9H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329912 SCANS=8373 57.235802 24.0 57.452099 25.0 59.009998 26.0 59.012501 337.0 69.561203 155.0 71.012497 146.0 75.692001 26.0 83.012497 31.0 84.183197 26.0 85.028 61.0 85.767799 26.0 87.435402 25.0 89.023102 58.0 96.7799 60.0 101.022903 89.0 101.796799 26.0 111.007301 145.0 112.0243 27.0 113.022598 59.0 119.033401 50.0 125.096001 29.0 134.145401 26.0 139.038498 40.0 139.307907 33.0 167.032898 27.0 169.012894 39.0 195.0289 232.0 331.139496 73.0 375.092194 999.0 375.131287 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329913 PEPMASS=286.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329913 SCANS=8374 58.995201 32.0 59.0131 14.0 65.038803 24.0 82.029503 94.0 86.006699 237.0 96.045403 27.0 98.024902 41.0 100.040398 253.0 108.045303 33.0 110.024399 30.0 112.022499 48.0 114.038002 34.0 124.047997 10.0 124.077003 37.0 125.006798 17.0 127.0037 23.0 129.019501 62.0 136.0401 35.0 138.055603 21.0 142.033203 137.0 152.071793 215.0 153.002396 11.0 164.071503 29.0 168.011993 13.0 170.028198 206.0 196.0439 115.0 198.059006 67.0 214.053101 14.0 242.049393 999.0 268.028687 106.0 286.03949 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329914 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.1426 Da; putative annotation: N/A; putative formula: C25H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329914 SCANS=8375 51.625198 29.0 52.379101 25.0 58.004601 36.0 59.0126 175.0 59.0149 33.0 61.924999 31.0 65.366699 28.0 66.855499 32.0 68.268799 29.0 71.012604 436.0 72.991699 77.0 85.028099 82.0 87.007401 86.0 88.924797 32.0 89.023201 781.0 100.713699 31.0 101.0233 355.0 113.023499 232.0 116.927299 99.0 119.033798 264.0 123.7117 32.0 129.484207 38.0 136.015198 41.0 143.033997 89.0 151.0392 64.0 161.023102 36.0 161.044998 92.0 166.025894 83.0 179.055496 290.0 181.050095 73.0 211.060699 37.0 279.065002 78.0 280.072998 41.0 294.090088 149.0 295.060913 107.0 309.077087 57.0 310.085205 214.0 311.095612 43.0 325.107788 343.0 337.10849 59.0 355.11731 106.0 385.129608 999.0 403.139191 71.0 565.190796 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329915 PEPMASS=391.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 302.1723 Da; putative annotation: N/A; putative formula: C19H28O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329915 SCANS=8376 58.0047 10.0 59.012501 999.0 71.012398 148.0 72.991699 23.0 83.012398 12.0 85.028099 31.0 89.023003 278.0 101.023003 171.0 113.023003 95.0 119.033699 116.0 135.044006 13.0 211.133102 20.0 373.186615 49.0 391.197205 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329916 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 76.0521 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0176_3:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329916 SCANS=8377 59.012501 163.0 61.987 26.0 67.560997 16.0 94.065002 21.0 99.007301 23.0 99.9244 30.0 107.049004 41.0 113.276901 18.0 115.038803 23.0 116.874802 16.0 119.5271 19.0 123.0439 19.0 125.059502 380.0 127.038803 126.0 133.0298 17.0 133.7108 16.0 134.734604 17.0 134.850098 16.0 147.661896 18.0 151.038895 89.0 169.049606 999.0 170.052704 39.0 172.953201 27.0 174.289993 21.0 180.988297 45.0 187.060196 17.0 197.674805 17.0 199.940308 23.0 204.989197 34.0 227.091797 57.0 237.178299 19.0 243.872299 18.0 244.893402 32.0 244.984497 28.0 245.103195 87.0 245.175293 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329917 PEPMASS=575.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 394.1623 Da; putative annotation: N/A; putative formula: C20H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:5117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329917 SCANS=8378 57.033501 15.0 58.005299 85.0 59.013199 456.0 60.149502 21.0 62.079102 19.0 69.034103 57.0 70.0597 17.0 71.013298 769.0 72.992599 163.0 73.028999 255.0 76.536598 20.0 83.013397 36.0 85.029099 280.0 86.000603 35.0 87.0084 355.0 87.044899 57.0 89.0242 196.0 97.0298 46.0 99.045097 78.0 101.0243 609.0 103.0401 220.0 113.024498 54.0 115.039597 31.0 119.035202 110.0 125.024498 73.0 131.034897 175.0 143.035004 166.0 143.5634 22.0 145.050507 117.0 146.725494 21.0 148.401901 28.0 148.503296 21.0 161.133606 188.0 163.061203 999.0 179.314606 23.0 187.113998 28.0 205.071503 431.0 205.123199 527.0 249.113098 811.0 265.092285 76.0 422.445587 23.0 531.244385 101.0 561.908081 31.0 575.234375 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329918 PEPMASS=570.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CFA-L-isoleucine (delta mass: 250.1565 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329918 SCANS=8379 82.952599 14.0 126.091003 13.0 130.085999 40.0 161.096207 14.0 163.111694 663.0 191.106598 20.0 249.149094 14.0 276.196808 83.0 320.186615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329919 PEPMASS=663.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 488.1747 Da; putative annotation: N/A; putative formula: C21H33N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329919 SCANS=8380 53.814899 17.0 55.0177 21.0 57.0331 56.0 59.012501 60.0 66.345703 20.0 67.017502 21.0 68.996803 24.0 69.033203 102.0 71.012497 142.0 73.028099 109.0 77.310799 15.0 83.012497 18.0 85.028198 312.0 87.003403 20.0 87.007401 999.0 87.012901 35.0 95.012398 43.0 97.028198 211.0 97.543404 20.0 103.038803 66.0 113.022903 52.0 114.641899 18.0 115.002197 75.0 118.116898 17.0 127.777 19.0 141.204697 18.0 157.012894 77.0 175.023605 782.0 217.034607 191.0 258.670105 19.0 303.071808 537.0 321.082092 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329920 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanine (delta mass: 415.135 Da; putative annotation: N/A; putative formula: C16H25N5O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329920 SCANS=8381 58.018902 29.0 66.0084 65.0 66.418404 29.0 67.521896 27.0 70.880798 59.0 75.574303 26.0 80.276901 34.0 107.034897 58.0 108.019501 67.0 111.368896 34.0 112.987999 37.0 126.029198 189.0 133.014297 494.0 150.040894 999.0 185.683899 37.0 220.919296 28.0 224.552307 43.0 282.084503 954.0 282.108704 20.0 288.063202 32.0 504.722412 30.0 546.719177 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329921 PEPMASS=868.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 689.6334 Da; putative annotation: N/A; putative formula: C45H79N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:7563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329921 SCANS=8382 59.013901 999.0 67.659897 242.0 71.013901 688.0 89.024399 915.0 100.0849 227.0 100.932503 236.0 101.024597 793.0 113.024902 510.0 119.034897 452.0 120.261002 222.0 151.996704 253.0 156.999298 231.0 169.584198 283.0 253.2173 515.0 278.4646 242.0 287.111298 305.0 365.376007 324.0 688.629517 644.0 868.673279 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329922 PEPMASS=525.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 184.0286 Da; putative annotation: N/A; putative formula: C8H9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run382:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329922 SCANS=8383 59.0131 143.0 65.583099 23.0 69.785202 23.0 71.013397 223.0 73.028999 34.0 73.991997 22.0 82.606903 24.0 89.024101 314.0 91.943001 29.0 95.014 39.0 101.024399 250.0 108.021896 41.0 113.024399 104.0 119.034698 174.0 125.0242 146.0 128.642197 27.0 145.256699 25.0 161.044907 53.0 165.055496 556.0 179.056 123.0 221.066605 70.0 230.501404 26.0 244.923203 27.0 263.075714 43.0 323.0979 361.0 489.160889 999.0 489.231201 51.0 525.138428 873.0 525.231628 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329923 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A8_Peach_Peach1:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329923 SCANS=8384 72.992599 10.0 81.034401 21.0 93.034103 24.0 95.013496 18.0 108.0215 49.0 109.029602 119.0 111.008499 15.0 119.014297 11.0 123.008499 29.0 123.044701 53.0 124.016197 28.0 136.0159 67.0 137.025101 999.0 138.0271 31.0 147.046097 28.0 165.018799 626.0 165.054703 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329924 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 312.1364 Da; putative annotation: N/A; putative formula: C19H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098493_n:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329924 SCANS=8385 52.0961 28.0 55.453602 29.0 57.033001 45.0 58.051102 31.0 59.012402 426.0 60.330002 35.0 61.512798 29.0 71.012299 288.0 73.028 66.0 78.957497 40.0 85.028 95.0 87.007401 32.0 89.023003 238.0 90.491096 31.0 92.103996 39.0 95.012802 34.0 96.958199 63.0 97.028 120.0 99.0439 91.0 101.023201 191.0 108.019798 36.0 113.023201 78.0 119.033699 73.0 119.048401 40.0 121.028603 42.0 123.0438 41.0 135.044098 54.0 161.058701 45.0 165.054901 117.0 173.060394 35.0 175.096298 62.0 195.066299 62.0 204.398697 32.0 211.075699 44.0 213.091797 227.0 225.090897 43.0 233.081894 65.0 236.068298 53.0 241.086105 41.0 293.119385 273.0 310.117004 58.0 311.127808 286.0 329.138885 284.0 344.128204 56.0 359.150787 161.0 438.526794 38.0 490.178497 146.0 491.1922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329925 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0326 Da; putative annotation: Morin; putative formula: C15H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329925 SCANS=8386 50.971901 47.0 51.764999 40.0 57.1679 38.0 59.013199 257.0 61.987801 56.0 71.013397 239.0 73.0289 57.0 75.435799 43.0 82.793404 45.0 83.013298 56.0 87.643204 47.0 89.0242 507.0 92.882599 46.0 101.024399 305.0 113.024498 219.0 119.035004 186.0 121.029503 129.0 125.024399 227.0 126.0448 45.0 133.827896 43.0 143.035095 100.0 143.984802 45.0 151.003693 461.0 160.511398 48.0 169.014008 340.0 170.018097 49.0 174.0858 48.0 174.955902 74.0 175.003494 55.0 178.490707 41.0 178.998795 55.0 179.056 99.0 184.117798 47.0 205.014297 76.0 205.123596 59.0 217.013596 55.0 275.019012 54.0 292.529297 47.0 293.55481 53.0 300.027191 83.0 300.99881 85.0 301.035187 999.0 302.038391 252.0 303.012909 47.0 385.187408 127.0 391.352112 50.0 463.055908 77.0 463.086304 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329926 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 203.0795 Da; putative annotation: Massbank:RP014511 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329926 SCANS=8387 59.013599 293.0 71.013802 237.0 72.032303 10.0 73.029297 13.0 83.013298 17.0 87.008598 37.0 89.024399 999.0 89.028702 13.0 90.816299 10.0 92.064102 14.0 99.008698 33.0 101.0243 375.0 107.568199 10.0 113.024498 194.0 119.034897 730.0 131.034698 72.0 142.050797 23.0 143.034897 93.0 149.045593 51.0 161.045502 148.0 177.559006 10.0 179.056107 876.0 184.6436 13.0 185.045197 23.0 221.066498 231.0 263.077515 46.0 267.298187 12.0 283.651886 13.0 382.13739 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329927 PEPMASS=547.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.1842 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329927 SCANS=8388 57.033199 77.0 59.012402 999.0 60.015598 71.0 71.012497 699.0 73.028 321.0 75.007301 99.0 83.012299 129.0 85.028099 300.0 87.007401 87.0 87.043602 85.0 89.023102 945.0 99.0075 109.0 101.023102 989.0 113.023201 350.0 119.033997 169.0 121.027802 89.0 125.023499 118.0 125.059303 95.0 126.538696 81.0 131.034103 301.0 137.575607 78.0 143.106796 84.0 149.045197 272.0 149.059998 87.0 161.0448 317.0 175.0979 114.0 179.035202 109.0 187.098404 77.0 191.055099 177.0 202.208496 91.0 209.078796 115.0 260.365112 74.0 315.160797 179.0 316.164398 167.0 317.167389 329.0 337.144806 208.0 338.147705 234.0 339.14679 401.0 353.198303 140.0 362.304688 75.0 380.038086 91.0 477.216492 143.0 478.214905 105.0 479.219391 589.0 485.236694 199.0 500.201904 87.0 501.200989 415.0 503.248993 109.0 529.2276 94.0 547.244629 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329928 PEPMASS=262.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329928 SCANS=8389 54.514801 21.0 58.029598 228.0 59.0107 34.0 59.013599 647.0 63.547501 19.0 66.6427 19.0 71.013702 70.0 71.050102 23.0 76.897499 20.0 81.034401 40.0 82.029602 35.0 83.530899 26.0 84.045303 24.0 89.0243 251.0 96.045197 104.0 98.061096 960.0 101.0242 127.0 110.061096 440.0 119.035004 32.0 122.060898 42.0 124.039597 37.0 128.071594 52.0 138.056198 33.0 140.071701 562.0 142.050995 821.0 152.071594 999.0 202.072495 58.0 218.1035 52.0 242.306396 27.0 262.092987 789.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329929 PEPMASS=353.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.0147 Da; putative annotation: N/A; putative formula: C12H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2042_neg:scan:5898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329929 SCANS=8390 59.013302 140.0 71.013496 582.0 73.029198 187.0 83.013702 27.0 85.029297 155.0 87.008598 26.0 89.0243 60.0 95.013702 22.0 97.029404 23.0 99.008698 90.0 101.0243 527.0 113.0243 425.0 116.906998 298.0 125.0243 25.0 129.019196 14.0 143.034805 75.0 159.0298 150.0 161.045395 999.0 189.040298 132.0 195.066406 10.0 214.001602 44.0 215.009598 106.0 216.013 113.0 225.0168 11.0 304.049408 40.0 306.954712 187.0 309.170593 13.0 353.060211 78.0 353.125214 13.0 353.162201 38.0 353.196991 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329930 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 190.0476 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329930 SCANS=8391 55.3899 28.0 59.013599 299.0 61.451302 27.0 71.013702 495.0 73.0261 29.0 73.029404 321.0 81.0345 42.0 83.013901 76.0 85.029503 41.0 87.008698 143.0 89.0243 666.0 92.063103 75.0 95.013702 52.0 96.381798 33.0 97.029404 393.0 99.0448 33.0 101.024399 999.0 101.636101 36.0 108.3806 36.0 113.024498 352.0 115.039803 123.0 119.034897 184.0 125.0243 98.0 129.019394 64.0 131.035294 48.0 141.018799 39.0 143.034805 423.0 149.046799 32.0 161.045502 576.0 167.423203 29.0 179.056 257.0 189.041397 42.0 221.0672 87.0 263.077911 68.0 369.133392 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329931 PEPMASS=393.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 200.0687 Da; putative annotation: N/A; putative formula: C4H9N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329931 SCANS=8392 59.013599 107.0 71.013802 93.0 72.989304 12.0 72.992996 153.0 73.029099 38.0 75.008499 45.0 85.029503 112.0 87.008698 22.0 89.024399 112.0 95.013603 35.0 99.008499 52.0 99.044601 13.0 101.024399 60.0 102.997498 10.0 103.0037 165.0 111.008499 15.0 113.016296 18.0 113.024399 618.0 113.0327 11.0 113.0355 12.0 115.003197 13.0 117.019096 15.0 129.019501 46.0 131.035095 87.0 133.013794 36.0 140.011505 20.0 149.045395 13.0 151.0401 14.0 157.013794 33.0 163.024704 24.0 169.049896 17.0 173.1185 11.0 175.024704 160.0 187.060898 28.0 193.017197 15.0 193.035202 600.0 193.053894 12.0 193.536499 11.0 199.061203 83.0 216.981598 15.0 217.072006 73.0 217.107605 44.0 235.044998 13.0 270.876007 10.0 275.040802 36.0 333.083313 21.0 358.104004 26.0 375.131714 16.0 393.10321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329932 PEPMASS=1739.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate (delta mass: 1160.3653 Da; putative annotation: N/A; putative formula: C90H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3298:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329932 SCANS=8393 83.052399 11.0 111.008698 22.0 111.046097 18.0 121.029701 29.0 127.040298 24.0 137.024307 66.0 138.032501 322.0 139.039902 316.0 145.050705 27.0 151.039795 29.0 155.0354 164.0 156.041107 11.0 163.039001 25.0 173.046295 999.0 174.049805 50.0 175.052795 12.0 181.051605 33.0 189.036407 13.0 191.056107 530.0 192.061203 24.0 193.051804 17.0 405.120209 714.0 406.122314 134.0 407.125885 17.0 579.174805 255.0 580.176819 68.0 581.181885 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329933 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329933 SCANS=8394 56.132702 15.0 59.012501 22.0 69.033203 43.0 73.170303 17.0 74.3666 19.0 93.033203 30.0 95.048798 20.0 99.007401 28.0 105.069397 82.0 106.041199 19.0 107.048798 37.0 117.032898 53.0 119.048599 44.0 121.027901 65.0 121.064301 117.0 123.043602 45.0 133.027695 25.0 134.035904 173.0 137.022797 38.0 145.028 61.0 147.043503 36.0 148.050507 21.0 149.023605 42.0 149.059402 999.0 149.0952 28.0 150.030396 32.0 151.037903 18.0 163.001801 21.0 163.039001 30.0 163.074097 21.0 165.054092 25.0 166.026703 18.0 167.103195 17.0 175.038605 54.0 177.018906 20.0 177.055206 15.0 178.025208 36.0 190.377197 21.0 193.013397 42.0 193.0495 346.0 193.066498 28.0 193.085693 67.0 205.440308 17.0 216.595901 18.0 219.064804 25.0 237.039001 259.0 237.076004 107.0 237.1129 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329934 PEPMASS=571.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 276.1201 Da; putative annotation: N/A; putative formula: C19H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:11360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329934 SCANS=8395 50.184898 46.0 57.116001 48.0 58.9436 52.0 59.0131 73.0 61.955299 57.0 63.354 50.0 71.0131 101.0 73.588203 64.0 82.320702 69.0 83.049599 537.0 83.338898 58.0 89.024002 107.0 105.553101 58.0 113.060799 224.0 125.024399 76.0 125.510902 56.0 127.076401 196.0 137.060699 186.0 147.378998 55.0 154.779297 62.0 155.071396 125.0 161.060501 57.0 167.071594 74.0 168.9832 61.0 169.013702 140.0 169.951401 63.0 189.091995 999.0 190.095901 86.0 201.055801 160.0 202.063797 69.0 203.667892 57.0 204.288193 54.0 272.616089 58.0 294.751587 67.0 294.990387 84.0 295.133606 565.0 296.13681 80.0 327.123505 64.0 425.237213 70.0 571.35083 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329935 PEPMASS=547.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 220.0942 Da; putative annotation: N/A; putative formula: C9H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:10357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329935 SCANS=8396 51.9338 46.0 54.822899 47.0 58.011398 51.0 59.013199 167.0 67.558601 43.0 67.833801 58.0 68.263702 47.0 71.013397 102.0 74.544601 50.0 74.959099 46.0 75.789299 43.0 79.672302 56.0 83.050003 300.0 87.0448 79.0 87.856003 54.0 103.381599 52.0 108.595703 54.0 109.029297 53.0 112.7183 48.0 112.985703 69.0 113.024399 78.0 121.029503 296.0 122.551102 50.0 138.283493 49.0 147.045197 116.0 168.568207 53.0 169.014297 109.0 179.070801 68.0 204.860199 65.0 205.072403 52.0 205.086899 720.0 206.090302 123.0 216.670197 63.0 297.455994 57.0 298.983704 126.0 299.991394 174.0 301.035187 58.0 301.106689 60.0 327.123688 999.0 328.127594 201.0 332.579407 60.0 375.538086 56.0 517.582092 59.0 519.759094 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329936 PEPMASS=351.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 190.1372 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329936 SCANS=8397 55.018299 36.0 57.034 23.0 59.013302 248.0 71.013496 984.0 72.992599 11.0 73.029099 361.0 75.0084 15.0 83.013702 68.0 85.029297 375.0 87.008499 21.0 89.0243 141.0 95.014 55.0 97.029404 43.0 99.008698 167.0 101.024399 776.0 113.024597 592.0 113.0326 19.0 113.0364 10.0 119.034897 38.0 125.024696 48.0 129.019104 19.0 143.035202 64.0 159.030106 161.0 159.042007 12.0 161.0457 999.0 205.035904 25.0 318.691803 11.0 331.176392 577.0 351.181885 13.0 351.220093 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329937 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 286.1214 Da; putative annotation: N/A; putative formula: C18H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G11:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329937 SCANS=8398 59.013199 351.0 71.009598 23.0 71.013397 325.0 73.029099 30.0 75.0131 13.0 77.211601 12.0 81.540497 12.0 85.029099 58.0 87.008202 18.0 89.0242 999.0 91.919899 16.0 99.008202 19.0 100.456497 15.0 101.024399 327.0 113.024399 192.0 117.907501 16.0 118.9244 41.0 119.034897 171.0 123.080498 14.0 125.0243 61.0 129.019394 18.0 131.035004 504.0 137.024307 146.0 143.035294 35.0 149.045593 488.0 151.040298 16.0 159.704895 15.0 161.045898 38.0 165.055893 23.0 179.055801 114.0 191.056305 397.0 195.065598 17.0 225.078995 18.0 267.416809 16.0 292.714508 14.0 303.087494 214.0 415.160095 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329938 PEPMASS=335.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.1012 Da; putative annotation: N/A; putative formula: C9H17OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329938 SCANS=8399 52.408798 53.0 59.013 163.0 61.987499 181.0 71.012703 118.0 73.028198 51.0 84.219101 46.0 85.0289 71.0 88.039398 148.0 89.023201 76.0 89.830902 46.0 101.023499 165.0 111.006897 81.0 113.023201 88.0 116.071098 61.0 127.050499 65.0 128.034103 79.0 131.035004 54.0 147.044205 421.0 163.060501 999.0 164.070908 829.0 169.097397 470.0 195.164001 49.0 220.912506 89.0 263.141693 109.0 273.161713 77.0 289.093201 148.0 291.137787 79.0 317.151001 214.0 335.128815 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329939 PEPMASS=385.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 236.0901 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329939 SCANS=8400 53.144402 29.0 59.012699 203.0 61.987301 46.0 71.012802 164.0 73.006104 29.0 73.028603 44.0 74.023399 35.0 84.979401 28.0 85.028603 73.0 87.007698 35.0 89.023399 270.0 101.023399 250.0 105.344803 35.0 113.023499 108.0 119.033699 81.0 127.050797 34.0 128.034103 137.0 131.033905 321.0 131.070297 57.0 161.045105 77.0 173.429092 29.0 177.076096 130.0 207.086899 999.0 223.074203 37.0 223.1064 31.0 253.092697 37.0 276.367889 31.0 322.140503 51.0 339.130005 862.0 341.185394 79.0 355.161285 37.0 385.120087 31.0 385.172302 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329940 PEPMASS=623.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 474.186 Da; putative annotation: N/A; putative formula: C21H34N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329940 SCANS=8401 59.012798 131.0 60.625099 93.0 71.012703 191.0 79.385803 88.0 85.028198 141.0 89.023201 321.0 101.023697 97.0 113.0233 364.0 125.926697 93.0 128.034302 109.0 130.086395 86.0 131.033997 999.0 149.044601 134.0 173.933395 89.0 221.298096 187.0 311.160706 779.0 469.213409 91.0 542.906982 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329941 PEPMASS=378.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 185.1235 Da; putative annotation: N/A; putative formula: C10H19NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329941 SCANS=8402 59.013199 191.0 61.8969 16.0 61.987499 16.0 71.013298 161.0 72.992599 232.0 73.028801 48.0 79.956596 54.0 80.964401 19.0 85.024399 15.0 85.029099 258.0 89.0242 115.0 91.055 68.0 95.013496 71.0 96.9599 28.0 99.008499 24.0 101.024101 89.0 103.003502 117.0 106.980698 25.0 113.024399 601.0 114.028 21.0 124.007202 141.0 131.034897 132.0 133.014206 137.0 135.045197 33.0 146.961105 84.0 154.996399 303.0 157.013397 21.0 157.123001 19.0 162.023193 28.0 163.399399 17.0 174.9561 460.0 175.025101 121.0 187.007507 19.0 193.035202 999.0 194.038605 28.0 201.112595 58.0 203.033295 30.0 203.128403 154.0 215.001694 29.0 215.018097 205.0 219.026993 16.0 242.942703 23.0 243.019699 49.0 250.077301 15.0 252.054993 54.0 290.107513 78.0 310.133911 25.0 375.068695 16.0 377.145691 68.0 378.159088 804.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329942 PEPMASS=383.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 190.0176 Da; putative annotation: N/A; putative formula: C5H2N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329942 SCANS=8403 53.5979 71.0 59.013199 430.0 61.9879 999.0 62.310699 85.0 68.147598 87.0 71.013298 404.0 71.701797 80.0 72.992599 599.0 73.029099 78.0 75.008301 440.0 76.058098 77.0 80.073502 76.0 83.501297 95.0 85.029198 147.0 87.008698 95.0 89.023903 191.0 94.994797 87.0 101.0243 449.0 103.003601 223.0 104.063499 80.0 113.024498 697.0 122.308601 79.0 131.035599 101.0 140.812302 91.0 141.001999 897.0 160.766098 95.0 178.948395 149.0 190.123093 122.0 193.035797 609.0 198.060196 390.0 205.281799 98.0 207.275299 93.0 211.000198 205.0 218.987305 374.0 231.005203 114.0 238.993607 910.0 258.999115 738.0 279.007599 444.0 298.07489 813.0 383.172302 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329943 PEPMASS=528.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 244.0196 Da; putative annotation: N/A; putative formula: C13H8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329943 SCANS=8404 63.961601 38.0 64.969498 65.0 72.992401 10.0 73.0289 14.0 85.029099 57.0 95.013496 12.0 113.024399 221.0 131.035294 24.0 139.993698 28.0 141.001602 295.0 164.074997 53.0 175.024796 92.0 198.059494 287.0 240.1064 55.0 284.096313 999.0 285.099701 53.0 352.084015 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329944 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 256.0733 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329944 SCANS=8405 57.034 46.0 59.013302 211.0 61.9879 13.0 71.013496 93.0 72.992699 29.0 73.0289 17.0 75.0084 130.0 85.029297 491.0 87.008598 55.0 89.0242 45.0 95.013802 172.0 96.959999 16.0 99.008797 194.0 103.0037 81.0 111.008797 16.0 113.024597 999.0 114.028 33.0 115.003799 47.0 117.019302 77.0 119.050499 18.0 129.019501 57.0 135.008896 31.0 149.024506 196.0 153.019501 19.0 157.014496 22.0 175.024902 179.0 221.072601 38.0 255.066299 340.0 256.070496 25.0 369.09729 28.0 431.098785 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329945 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 244.1308 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329945 SCANS=8406 55.017502 70.0 57.033298 30.0 58.004398 29.0 59.012501 999.0 69.208702 252.0 71.012497 894.0 72.991997 56.0 73.028099 408.0 83.012497 68.0 85.028198 248.0 87.0075 66.0 87.420998 26.0 89.023102 485.0 89.536003 31.0 94.635101 28.0 95.012802 64.0 96.778099 92.0 99.007698 37.0 101.023003 512.0 104.692299 28.0 113.022797 275.0 119.033501 231.0 125.022797 52.0 125.095497 44.0 131.033707 74.0 143.033295 57.0 159.029404 32.0 161.043793 193.0 179.054993 350.0 221.066101 156.0 243.123306 495.0 289.917999 43.0 423.074402 98.0 423.132812 55.0 423.186707 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329946 PEPMASS=445.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 296.1988 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329946 SCANS=8407 55.017502 75.0 57.033298 63.0 59.012501 999.0 63.1889 46.0 71.012497 835.0 73.028297 298.0 73.997498 52.0 82.835098 47.0 85.028297 116.0 89.023102 672.0 96.776199 126.0 97.027901 52.0 99.0075 700.0 101.0233 387.0 111.621696 54.0 113.023102 162.0 115.919701 63.0 116.9272 124.0 119.034103 49.0 125.022697 66.0 125.095901 78.0 131.033493 165.0 139.075699 68.0 149.044403 331.0 151.112 137.0 161.044205 94.0 183.065598 87.0 187.097 81.0 191.055099 222.0 201.077103 68.0 309.077301 52.0 313.164886 166.0 370.027588 46.0 417.784912 61.0 445.206604 738.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329947 PEPMASS=725.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 546.0875 Da; putative annotation: N/A; putative formula: C25H19N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329947 SCANS=8408 55.019001 47.0 57.034801 20.0 58.0061 55.0 59.013901 562.0 61.5103 13.0 69.034798 81.0 71.0103 13.0 71.014 779.0 72.993103 33.0 73.029602 289.0 81.034599 23.0 83.013901 124.0 85.0298 145.0 87.008904 78.0 89.024597 279.0 94.514198 13.0 95.014198 50.0 97.029602 225.0 99.009201 17.0 101.024498 578.0 113.0242 150.0 115.040703 39.0 119.0354 81.0 125.024498 20.0 131.0354 26.0 131.314697 14.0 141.849701 15.0 143.035202 134.0 161.0298 34.0 161.032898 12.0 161.045593 999.0 179.050507 412.0 200.376999 16.0 221.046204 246.0 263.041107 81.0 281.047791 85.0 295.85849 13.0 341.060486 96.0 373.978302 16.0 383.066315 352.0 425.070709 73.0 485.085114 17.0 545.005676 24.0 545.093079 217.0 650.975281 14.0 665.123596 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329948 PEPMASS=1026.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 685.2803 Da; putative annotation: N/A; putative formula: C50H39NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329948 SCANS=8409 59.011799 19.0 73.0271 34.0 89.0215 47.0 97.027802 37.0 101.023201 149.0 113.0233 21.0 115.035698 13.0 119.0326 23.0 143.032196 96.0 161.044495 999.0 162.0466 38.0 179.053207 362.0 180.0569 19.0 263.072815 79.0 264.07901 11.0 281.089386 32.0 341.108002 480.0 342.110687 187.0 503.166107 12.0 623.208313 18.0 624.219116 17.0 683.230774 217.0 684.23407 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329949 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329949 SCANS=8410 41.000801 124.0 43.0173 61.0 45.000198 43.0 51.023102 34.0 55.018398 93.0 57.032799 250.0 59.011002 493.0 61.9874 17.0 67.0205 17.0 69.0327 34.0 71.013 359.0 72.808998 17.0 72.991402 408.0 83.012703 34.0 84.022202 43.0 84.771004 17.0 85.027397 999.0 87.005997 215.0 89.023201 17.0 95.010696 135.0 96.992203 17.0 99.008102 34.0 101.020699 52.0 111.008102 17.0 113.020599 405.0 114.998299 34.0 130.062393 17.0 156.944199 17.0 168.987595 17.0 235.170105 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329950 PEPMASS=425.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 148.0538 Da; putative annotation: N/A; putative formula: C2H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:44_b2t4_wt:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329950 SCANS=8411 50.965199 33.0 53.320599 33.0 67.679901 36.0 87.055901 52.0 100.804604 37.0 104.635803 36.0 112.049797 47.0 130.032898 123.0 130.087097 48.0 144.122894 39.0 146.081604 999.0 147.058594 47.0 217.118896 262.0 258.582794 40.0 264.798615 40.0 277.123413 472.0 355.899689 35.0 425.062103 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329951 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 48.0202 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:18:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329951 SCANS=8412 116.051697 25.0 118.993797 19.0 128.0513 164.0 130.066498 129.0 132.0457 14.0 144.044998 24.0 157.051804 19.0 158.060303 999.0 159.063995 49.0 162.9823 31.0 172.039398 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329952 PEPMASS=363.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z,15Z)-7,9,10-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329952 SCANS=8413 57.0336 32.0 59.012901 24.0 69.033699 10.0 71.049103 15.0 72.991898 14.0 73.028397 16.0 78.958 59.0 79.956299 23.0 80.915802 11.0 80.964104 33.0 87.044098 62.0 96.959 18.0 96.968399 50.0 107.085602 61.0 121.064598 12.0 125.096199 17.0 127.111603 12.0 137.095993 36.0 155.106903 14.0 165.0914 17.0 171.102005 236.0 183.102203 22.0 201.112701 335.0 203.143906 14.0 218.578506 35.0 219.138107 14.0 221.154404 175.0 231.138901 11.0 231.175507 21.0 239.165207 217.0 251.165298 45.0 257.153198 11.0 275.130707 10.0 275.165314 35.0 275.201691 38.0 276.136688 10.0 291.196808 77.0 301.143585 12.0 301.180786 23.0 303.162811 10.0 309.207397 66.0 319.154297 46.0 319.191406 82.0 327.217896 999.0 327.252014 15.0 363.106506 15.0 363.142792 39.0 363.184692 160.0 363.264801 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329953 PEPMASS=387.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-trans-Prostaglandin D2 (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329953 SCANS=8414 59.013802 47.0 83.050102 10.0 95.050102 21.0 106.042603 18.0 107.050301 30.0 109.065903 23.0 119.050301 11.0 121.065804 72.0 124.052902 14.0 133.065598 11.0 135.044998 14.0 135.081497 42.0 145.065903 22.0 146.073898 11.0 147.081406 11.0 153.0923 16.0 158.073593 44.0 159.081604 15.0 160.089401 33.0 161.097305 40.0 173.097198 13.0 174.105103 11.0 187.1129 33.0 189.128494 734.0 191.1082 13.0 203.144104 99.0 206.130905 15.0 215.107697 11.0 217.159607 41.0 229.159897 11.0 229.195999 26.0 233.118301 741.0 243.175095 15.0 251.128799 127.0 271.206696 992.0 273.18631 15.0 289.217285 96.0 297.185699 15.0 315.196503 999.0 333.207214 319.0 351.217499 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329954 PEPMASS=495.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 342.0952 Da; putative annotation: N/A; putative formula: C15H18O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329954 SCANS=8415 57.2892 54.0 57.3843 47.0 57.585201 54.0 85.029099 227.0 95.013702 88.0 95.457603 63.0 105.324699 62.0 108.021797 856.0 109.029701 385.0 123.009003 148.0 133.0298 328.0 135.045197 265.0 137.024506 346.0 152.011597 764.0 153.019104 501.0 161.024399 852.0 179.035706 72.0 181.324402 65.0 191.055695 245.0 222.971603 63.0 303.110199 65.0 315.072296 148.0 318.792389 66.0 357.086487 88.0 477.104706 999.0 495.113892 437.0 495.159088 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329955 PEPMASS=402.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 61.0257 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329955 SCANS=8416 60.018501 206.0 61.991501 126.0 71.013397 577.0 72.011398 45.0 72.018501 79.0 73.033096 23.0 83.013603 97.0 85.031097 98.0 87.008301 124.0 88.041901 923.0 89.024101 999.0 90.029701 429.0 101.023102 414.0 102.024399 228.0 113.024101 918.0 114.028397 43.0 116.039803 57.0 119.035896 493.0 120.035004 408.0 120.043602 87.0 127.002296 180.0 161.051605 67.0 170.047394 173.0 180.063904 36.0 183.032196 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329956 PEPMASS=445.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 112.021 Da; putative annotation: N/A; putative formula: C3H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329956 SCANS=8417 41.998299 48.0 51.612499 27.0 70.144699 30.0 74.008102 127.0 76.001701 42.0 78.957901 31.0 84.010696 226.0 94.982101 87.0 96.961403 22.0 99.926697 46.0 101.026001 49.0 117.034897 39.0 125.899101 26.0 131.039902 26.0 137.073502 36.0 139.052399 22.0 154.038498 30.0 158.290497 38.0 171.001801 34.0 171.057693 34.0 172.061493 27.0 192.048996 999.0 193.006607 26.0 193.0522 95.0 195.126602 31.0 209.0952 46.0 213.102798 24.0 217.040207 34.0 224.943207 36.0 238.951401 23.0 244.449493 46.0 265.148193 197.0 266.149414 52.0 270.117401 41.0 271.977997 35.0 289.101196 111.0 289.129791 47.0 291.0979 34.0 313.235413 38.0 332.094513 20.0 333.091705 260.0 334.092194 38.0 335.104095 73.0 336.145691 37.0 348.190308 28.0 374.175507 38.0 382.170685 26.0 403.944794 24.0 405.172089 46.0 444.274689 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329957 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 358.1057 Da; putative annotation: N/A; putative formula: C22H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096913_n:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329957 SCANS=8418 51.481602 89.0 59.012402 999.0 70.677696 92.0 71.012299 446.0 73.027901 296.0 85.028 176.0 87.006599 99.0 89.023003 555.0 101.022903 402.0 103.038597 257.0 112.9842 129.0 113.022797 140.0 117.424797 119.0 119.0336 137.0 125.022903 332.0 158.519501 108.0 163.059906 239.0 167.264893 144.0 168.042297 182.0 174.116196 117.0 176.088806 105.0 197.043701 125.0 242.657104 124.0 282.337494 119.0 295.060303 122.0 307.10321 138.0 342.074005 137.0 357.098389 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329958 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 178.048 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329958 SCANS=8419 59.012299 340.0 61.467098 84.0 63.1464 77.0 71.012299 283.0 72.7099 76.0 73.024498 64.0 73.027901 429.0 75.007301 999.0 81.797203 67.0 83.012199 107.0 85.027901 130.0 86.161903 72.0 89.023003 437.0 96.958801 959.0 96.967499 70.0 97.028397 115.0 99.007103 146.0 101.023102 547.0 103.0383 89.0 107.539803 75.0 113.023102 247.0 115.039001 112.0 129.018204 310.0 131.033798 102.0 143.033005 122.0 145.013306 160.0 155.944901 74.0 159.029297 90.0 161.044693 263.0 163.011307 81.0 176.899597 571.0 177.039902 777.0 177.077606 116.0 221.066696 212.0 279.616486 88.0 299.818207 83.0 321.693787 80.0 519.15863 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329959 PEPMASS=281.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile (delta mass: 15.0241 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329959 SCANS=8420 61.436501 18.0 65.0214 18.0 67.654198 20.0 68.1092 21.0 87.1661 21.0 91.798698 44.0 92.309998 18.0 92.332397 17.0 102.102097 19.0 102.148903 23.0 121.528099 20.0 121.7229 25.0 126.620697 19.0 147.287094 19.0 232.985901 26.0 237.091095 33.0 240.988495 53.0 250.099701 139.0 251.107193 57.0 260.995911 33.0 265.086792 215.0 266.094604 999.0 266.123505 44.0 274.890808 24.0 281.066193 32.0 281.11911 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329960 PEPMASS=509.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 316.2403 Da; putative annotation: N/A; putative formula: C21H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:8870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329960 SCANS=8421 57.348 40.0 59.013802 331.0 71.014099 114.0 72.993202 299.0 73.0298 70.0 75.009201 75.0 85.029503 129.0 89.024498 110.0 101.025002 106.0 103.004402 128.0 113.024803 394.0 125.874199 43.0 131.035797 100.0 193.035797 999.0 275.174896 61.0 314.970703 48.0 509.276093 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329961 PEPMASS=331.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A2_446:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329961 SCANS=8422 92.026398 54.0 93.034203 204.0 95.013496 29.0 108.0215 38.0 136.016495 61.0 137.024399 148.0 165.055603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329962 PEPMASS=533.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 274.0472 Da; putative annotation: N/A; putative formula: C10H18N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329962 SCANS=8423 96.968803 40.0 110.985298 19.0 138.977997 10.0 168.987396 10.0 199.002106 12.0 241.015396 38.0 259.024109 365.0 273.038605 999.0 533.067078 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329963 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 23.999 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329963 SCANS=8424 58.0284 245.0 70.028297 137.0 72.0075 18.0 75.007004 14.0 91.053802 137.0 135.043793 14.0 147.0439 271.0 162.0914 18.0 163.038803 20.0 164.070496 999.0 165.073395 15.0 206.081497 325.0 206.111298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329964 PEPMASS=988.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 827.2688 Da; putative annotation: N/A; putative formula: C31H53N7O11S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329964 SCANS=8425 59.014 127.0 71.014099 321.0 73.029701 301.0 75.009102 42.0 83.014099 97.0 85.0298 128.0 87.008904 113.0 89.024696 264.0 95.014297 48.0 97.0299 224.0 99.0093 44.0 100.040703 60.0 101.024696 564.0 102.028297 59.0 113.024902 365.0 115.040398 78.0 119.0355 136.0 125.024597 126.0 129.020096 50.0 131.035904 76.0 141.020401 39.0 143.035599 224.0 161.046204 999.0 162.050003 130.0 179.057007 328.0 221.067596 175.0 263.078186 120.0 323.100586 57.0 341.109711 142.0 342.113007 68.0 383.119812 134.0 384.122314 68.0 425.131989 106.0 426.137085 71.0 485.1539 106.0 486.157898 66.0 503.161407 73.0 504.167389 49.0 545.173096 133.0 546.181213 133.0 587.19043 103.0 588.183777 140.0 647.209717 106.0 648.205322 152.0 707.230896 170.0 708.233215 364.0 749.249023 48.0 750.245117 84.0 948.347595 40.0 988.33197 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329965 PEPMASS=365.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 82.0002 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:6044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329965 SCANS=8426 57.0331 33.0 59.012299 304.0 71.012299 56.0 72.991501 13.0 73.027802 15.0 75.007202 144.0 78.957397 19.0 83.0121 11.0 85.027901 346.0 87.007103 57.0 89.022903 51.0 95.012199 128.0 98.999901 10.0 99.007004 165.0 103.001999 72.0 107.0485 265.0 111.007004 14.0 113.022697 999.0 114.026199 13.0 115.0019 39.0 117.017502 84.0 118.967796 120.0 129.017593 69.0 141.014801 20.0 157.012299 32.0 175.022903 228.0 200.9543 94.0 201.002701 11.0 201.0233 172.0 265.069794 33.0 282.955109 49.0 283.080109 962.0 283.262299 17.0 284.083496 26.0 365.080414 34.0 365.189911 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329966 PEPMASS=438.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 218.0761 Da; putative annotation: N/A; putative formula: C13H14OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:3868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329966 SCANS=8427 58.586899 24.0 59.012402 999.0 66.626404 27.0 71.012199 204.0 72.991798 40.0 78.957603 66.0 83.012497 76.0 85.028099 69.0 86.888 32.0 89.022797 353.0 96.968102 81.0 98.162399 29.0 100.038696 994.0 101.022797 644.0 112.038902 35.0 113.0233 41.0 113.908997 42.0 119.033096 446.0 124.006104 36.0 125.034302 62.0 129.017502 53.0 134.045395 270.0 142.049194 100.0 157.012802 50.0 157.589005 31.0 160.059799 95.0 164.070007 61.0 172.952301 42.0 173.080093 46.0 174.968399 42.0 176.056305 54.0 192.956894 98.0 207.965897 121.0 217.003098 61.0 217.070007 779.0 219.756195 32.0 221.530594 68.0 245.981598 70.0 247.987 101.0 260.997711 28.0 283.065186 43.0 284.069397 38.0 303.986603 66.0 318.108093 56.0 334.057892 35.0 346.910004 32.0 419.840912 30.0 432.249786 33.0 438.097107 42.0 438.159088 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329967 PEPMASS=971.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 500.275 Da; putative annotation: N/A; putative formula: C22H45O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3322:scan:548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329967 SCANS=8428 78.453102 13.0 115.922798 10.0 139.011307 10.0 165.024399 53.0 179.039505 19.0 193.018097 58.0 205.015198 27.0 207.031403 703.0 208.037903 34.0 249.070694 13.0 250.0811 38.0 282.076508 34.0 350.252594 12.0 449.184814 11.0 453.237213 25.0 469.258392 20.0 470.2453 14.0 471.210205 13.0 471.278015 699.0 472.284485 122.0 497.260986 100.0 498.259186 32.0 499.272614 999.0 500.276215 185.0 503.2565 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329968 PEPMASS=759.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Folipastatin (delta mass: 380.1543 Da; putative annotation: N/A; putative formula: C11H12N18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_BC3_01_3078:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329968 SCANS=8429 175.076996 14.0 177.091293 21.0 229.0858 17.0 277.126892 14.0 280.111603 20.0 305.118713 21.0 319.131592 15.0 320.143097 36.0 323.128387 224.0 335.164215 225.0 349.113098 11.0 379.155212 999.0 380.1586 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329969 PEPMASS=279.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329969 SCANS=8430 50.1385 37.0 54.520302 38.0 56.755199 44.0 57.033199 69.0 58.015701 36.0 59.012402 870.0 65.215103 44.0 71.012398 528.0 72.9916 722.0 73.002899 42.0 73.028 188.0 75.007202 450.0 85.027901 655.0 87.007401 189.0 89.022903 385.0 95.012398 118.0 99.007202 63.0 101.022797 251.0 103.001999 303.0 103.038597 333.0 113.022903 898.0 117.0177 59.0 131.033905 126.0 133.012405 70.0 139.075806 58.0 144.806 51.0 157.013794 86.0 193.034805 314.0 279.072601 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329970 PEPMASS=405.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 316.113 Da; putative annotation: N/A; putative formula: C20H17N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:4233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329970 SCANS=8431 58.005402 37.0 59.013199 999.0 59.427399 22.0 66.409798 22.0 66.523201 22.0 71.013397 251.0 72.450699 21.0 72.992599 49.0 75.677803 20.0 76.777901 25.0 80.857002 23.0 83.0494 26.0 85.028999 60.0 89.024101 189.0 95.013496 32.0 101.024498 119.0 113.024597 81.0 119.034698 63.0 141.016907 325.0 170.564896 24.0 179.056198 35.0 323.134796 996.0 345.116699 651.0 373.279602 27.0 389.107086 87.0 394.707489 24.0 405.132111 40.0 405.175995 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329971 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329971 SCANS=8432 57.034401 33.0 59.013699 233.0 68.9981 10.0 71.013802 129.0 72.992996 32.0 73.029503 18.0 75.008698 138.0 85.029404 467.0 87.008698 88.0 89.024399 79.0 95.013802 144.0 99.008698 215.0 103.0037 85.0 111.008698 16.0 113.024399 999.0 115.0037 63.0 117.019302 151.0 129.019302 92.0 134.037292 214.0 139.003601 10.0 149.060699 667.0 157.014297 27.0 175.024704 134.0 245.081802 36.0 325.039307 49.0 325.093506 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329972 PEPMASS=322.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.0686 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329972 SCANS=8433 57.034302 36.0 59.013699 211.0 59.814499 19.0 61.194599 26.0 66.377296 28.0 71.013603 113.0 72.992798 26.0 73.440903 22.0 75.008698 202.0 85.029404 367.0 85.808998 26.0 87.008598 97.0 89.0243 70.0 92.060898 36.0 95.013901 142.0 95.018997 24.0 99.008797 165.0 102.811203 28.0 103.003403 60.0 113.024399 999.0 113.032402 24.0 115.0037 39.0 117.019501 144.0 129.019196 89.0 133.484207 27.0 146.061096 548.0 147.039398 27.0 157.014999 31.0 175.024597 163.0 188.845001 25.0 322.094086 317.0 322.133789 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329973 PEPMASS=539.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 332.2562 Da; putative annotation: N/A; putative formula: C18H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329973 SCANS=8434 87.007202 98.0 93.033096 501.0 135.043793 562.0 137.022995 999.0 163.038895 59.0 179.033905 548.0 207.029099 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329974 PEPMASS=666.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 459.3195 Da; putative annotation: N/A; putative formula: C24H45NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329974 SCANS=8435 73.317299 12.0 82.620003 11.0 87.007301 96.0 93.033096 501.0 100.039101 24.0 135.043793 643.0 137.023102 999.0 155.089493 14.0 163.039001 56.0 164.706406 16.0 179.033997 648.0 207.029099 287.0 209.262405 16.0 233.514999 14.0 269.249512 43.0 297.243408 16.0 313.689301 15.0 361.096985 15.0 634.188721 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329975 PEPMASS=883.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 676.4564 Da; putative annotation: N/A; putative formula: C40H60N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329975 SCANS=8436 80.308998 10.0 87.007301 77.0 93.033096 495.0 119.048897 14.0 135.0439 577.0 137.023193 999.0 151.661697 11.0 163.038605 48.0 179.034103 574.0 206.997894 12.0 207.029205 234.0 234.207306 10.0 246.862595 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329976 PEPMASS=465.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 42.825 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329976 SCANS=8437 67.619301 18.0 79.562599 19.0 83.050201 63.0 83.678802 18.0 83.789497 18.0 101.024498 31.0 109.029701 39.0 111.045303 198.0 113.024597 39.0 123.045197 315.0 137.024506 126.0 155.035004 295.0 160.987701 17.0 161.024597 80.0 161.0457 184.0 162.028107 67.0 163.029907 26.0 163.526993 19.0 173.503204 62.0 202.984802 22.0 254.043503 35.0 273.098785 33.0 285.097992 64.0 317.088196 98.0 423.129913 999.0 429.976715 23.0 466.098785 154.0 466.134399 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329977 PEPMASS=653.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 478.1628 Da; putative annotation: N/A; putative formula: C27H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:3671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329977 SCANS=8438 53.2304 79.0 59.013599 139.0 60.067699 80.0 64.730698 74.0 85.029099 357.0 95.013603 110.0 99.0084 83.0 105.255501 81.0 113.0242 999.0 150.056107 362.0 151.693695 97.0 169.632996 79.0 175.024704 360.0 178.286499 312.0 198.528107 88.0 212.265701 81.0 326.088593 447.0 392.335114 89.0 433.669312 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329978 PEPMASS=286.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 111.8575 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329978 SCANS=8439 57.0331 42.0 59.012299 268.0 71.012299 101.0 72.991402 22.0 73.027802 17.0 74.9627 23.0 75.007202 102.0 83.012001 13.0 85.027901 491.0 87.007202 53.0 89.022797 41.0 95.012199 179.0 99.007103 180.0 103.001999 69.0 110.939301 654.0 111.006798 10.0 113.022697 999.0 115.0019 35.0 117.0177 70.0 129.017502 54.0 157.012497 29.0 175.022995 205.0 286.970886 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329979 PEPMASS=533.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 79.9676 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060136:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329979 SCANS=8440 254.980698 14.0 357.053802 999.0 358.057312 14.0 451.113495 87.0 453.128906 407.0 454.132202 13.0 525.94928 40.0 526.010986 18.0 526.071472 29.0 526.129578 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329980 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chlorounguinol (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329980 SCANS=8441 112.984398 25.0 138.994705 16.0 155.997299 34.0 157.005203 43.0 175.0755 20.0 182.984604 39.0 209.000595 42.0 251.107895 17.0 255.102997 22.0 260.024292 38.0 264.07901 13.0 267.102509 55.0 279.102386 82.0 283.097992 10.0 295.097412 75.0 300.055603 112.0 302.035706 15.0 303.042786 448.0 315.079315 361.0 323.092194 43.0 359.069092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329981 PEPMASS=919.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 728.1783 Da; putative annotation: N/A; putative formula: C49H24N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB12d:scan:5333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329981 SCANS=8442 71.011803 16.0 84.020203 34.0 85.027802 999.0 92.191803 12.0 103.001801 25.0 129.0177 131.0 147.028503 184.0 173.007996 21.0 191.000595 14.0 191.018494 632.0 191.036407 18.0 193.0495 57.0 209.029297 418.0 529.121216 23.0 547.129028 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329982 PEPMASS=273.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 79.9529 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0056_MX746106_negBA_16-016:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329982 SCANS=8443 96.957703 22.0 106.037804 12.0 133.025406 74.0 134.034805 999.0 149.0578 126.0 178.023499 488.0 193.046997 639.0 273.002808 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329983 PEPMASS=444.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 271.9502 Da; putative annotation: N/A; putative formula: C7H4N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329983 SCANS=8444 50.8013 17.0 59.012501 66.0 61.9869 211.0 69.446297 24.0 71.012398 80.0 73.028099 142.0 75.007401 62.0 83.048698 42.0 85.028198 42.0 89.023003 115.0 93.033203 277.0 96.9589 32.0 99.007202 148.0 102.955498 41.0 104.952499 48.0 105.017998 75.0 110.412201 23.0 111.043503 124.0 112.9841 260.0 113.022903 30.0 119.380798 31.0 124.788399 22.0 129.640793 25.0 137.0233 110.0 143.033798 36.0 149.044296 131.0 155.033905 109.0 165.757401 25.0 166.995499 36.0 172.939301 92.0 173.029205 24.0 173.031799 14.0 173.044495 733.0 174.000595 28.0 174.047806 31.0 180.9729 32.0 183.572693 23.0 191.055893 86.0 240.928802 32.0 241.0327 999.0 242.036301 68.0 308.914001 32.0 309.02121 149.0 309.083099 46.0 377.007996 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329984 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 126.0317 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329984 SCANS=8445 59.012501 999.0 60.5466 120.0 65.236 104.0 69.033302 233.0 69.297997 418.0 69.3022 445.0 71.012398 481.0 76.540802 123.0 83.012398 152.0 85.028397 206.0 87.007301 220.0 89.023102 383.0 96.780701 270.0 101.023102 296.0 113.022499 174.0 115.560997 120.0 119.084503 110.0 125.023003 222.0 202.641998 123.0 206.1716 123.0 213.627502 121.0 287.119202 119.0 291.805511 121.0 305.086609 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329985 PEPMASS=623.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 296.1091 Da; putative annotation: N/A; putative formula: C16H24O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:8542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329985 SCANS=8446 50.278198 55.0 54.836102 58.0 56.2649 64.0 59.7644 60.0 59.814499 66.0 61.932301 68.0 64.713303 61.0 71.079903 62.0 83.049797 213.0 109.028999 85.0 110.195396 75.0 113.273804 71.0 121.029404 283.0 124.314697 70.0 133.050598 283.0 136.557999 68.0 144.514603 67.0 147.045303 120.0 149.3685 71.0 174.031403 81.0 179.072006 80.0 191.396805 73.0 205.086899 634.0 206.090103 89.0 230.097595 78.0 233.034103 75.0 263.772888 88.0 266.5224 71.0 273.845215 79.0 309.352203 83.0 311.129486 172.0 327.12381 999.0 328.127197 142.0 393.447205 97.0 402.724396 81.0 465.173187 101.0 574.707581 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329986 PEPMASS=614.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 303.2025 Da; putative annotation: N/A; putative formula: C19H29NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:11006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329986 SCANS=8447 50.2915 87.0 56.716801 77.0 60.678501 98.0 69.138 80.0 69.425499 88.0 73.518997 91.0 75.365898 89.0 78.958702 263.0 83.049896 299.0 87.598602 116.0 91.913002 240.0 98.280197 89.0 101.0606 155.0 108.180099 91.0 112.985497 231.0 114.166496 87.0 115.564796 99.0 121.029503 389.0 122.032997 147.0 142.892105 98.0 150.896805 100.0 152.995804 195.0 171.102295 112.0 178.6241 90.0 183.138901 91.0 189.0923 111.0 205.087006 502.0 206.090393 214.0 211.134506 315.0 214.266907 89.0 224.069595 142.0 229.144302 238.0 300.999512 216.0 311.129211 999.0 312.132111 552.0 313.13501 123.0 329.233612 614.0 330.237701 161.0 354.808014 102.0 458.11969 115.0 530.018494 129.0 546.711182 110.0 554.308472 209.0 555.313416 202.0 579.508789 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329987 PEPMASS=408.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 233.1405 Da; putative annotation: N/A; putative formula: C14H19NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_1:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329987 SCANS=8448 57.033199 21.0 58.034901 11.0 59.012798 148.0 68.994499 23.0 71.012703 102.0 72.991898 43.0 73.028198 17.0 75.007698 170.0 78.957603 15.0 85.028397 374.0 87.007698 85.0 89.0233 49.0 95.012802 130.0 98.022903 15.0 99.007599 194.0 102.038002 12.0 102.044899 12.0 103.0028 78.0 111.006302 11.0 112.984497 68.0 113.002899 18.0 113.0233 999.0 113.032303 24.0 113.047096 15.0 114.025902 19.0 115.002403 53.0 117.018097 118.0 124.005402 25.0 129.018402 82.0 139.002197 18.0 152.994705 45.0 157.011902 35.0 161.367493 11.0 175.023804 257.0 187.061096 27.0 188.070908 236.0 189.071396 14.0 203.094299 80.0 216.102097 150.0 221.001694 11.0 232.133698 762.0 232.158005 23.0 232.202896 12.0 233.135101 40.0 244.059494 16.0 304.980713 18.0 407.190399 39.0 407.255493 11.0 408.161896 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329988 PEPMASS=947.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scutellarioside II (delta mass: 440.2335 Da; putative annotation: N/A; putative formula: C24H41OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329988 SCANS=8449 75.679497 27.0 84.022903 18.0 96.994003 24.0 97.027397 30.0 113.025299 20.0 117.035698 55.0 118.044998 25.0 119.0504 202.0 119.180496 12.0 121.025902 19.0 125.056297 14.0 137.025803 15.0 145.028793 846.0 146.033096 66.0 147.050201 18.0 149.022598 18.0 151.052307 25.0 153.055298 34.0 163.040405 999.0 164.040298 59.0 165.013596 10.0 171.041702 14.0 181.051895 54.0 239.065002 13.0 241.051498 11.0 243.0681 15.0 245.861404 10.0 248.635498 11.0 281.048798 13.0 345.099396 10.0 369.1297 16.0 438.157715 12.0 439.220703 11.0 507.152405 630.0 508.147888 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329989 PEPMASS=857.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachybotramide (delta mass: 429.2527 Da; putative annotation: N/A; putative formula: C26H31N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8256:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329989 SCANS=8450 176.036896 32.0 220.063202 17.0 221.069 66.0 253.057297 28.0 428.244293 999.0 429.247314 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329990 PEPMASS=963.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 730.4046 Da; putative annotation: N/A; putative formula: C32H58N8O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8498:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329990 SCANS=8451 123.045097 21.0 133.064499 11.0 137.059601 17.0 149.023102 11.0 161.061401 37.0 163.041595 35.0 165.055405 77.0 187.037201 16.0 189.055496 50.0 190.028107 17.0 191.037201 24.0 205.048798 58.0 215.031693 34.0 233.046097 999.0 234.048294 37.0 251.055496 53.0 265.072205 201.0 805.984924 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329991 PEPMASS=491.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 342.1677 Da; putative annotation: N/A; putative formula: C17H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:10635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329991 SCANS=8452 50.062401 124.0 50.429298 137.0 59.013199 547.0 63.174702 121.0 65.067497 116.0 65.469803 112.0 67.415901 115.0 71.013298 415.0 73.028999 160.0 84.667603 130.0 85.029198 237.0 85.459602 137.0 89.024101 999.0 89.593201 120.0 101.0243 626.0 101.682198 127.0 103.972099 130.0 113.024597 355.0 117.367996 129.0 120.4291 126.0 120.653603 120.0 125.024498 133.0 127.445602 131.0 131.035004 811.0 142.973801 166.0 146.751694 135.0 149.045502 357.0 161.024399 194.0 169.014099 431.0 178.998795 302.0 188.547195 135.0 189.092499 238.0 191.056 349.0 195.539001 115.0 211.028198 133.0 217.668793 137.0 301.035187 721.0 313.166595 180.0 315.180298 159.0 467.517914 167.0 468.556702 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329992 PEPMASS=430.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 242.0902 Da; putative annotation: N/A; putative formula: C10H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329992 SCANS=8453 41.9972 134.0 59.008801 186.0 61.9874 134.0 89.018501 54.0 97.063499 54.0 113.0187 54.0 116.043297 80.0 119.031097 54.0 149.059998 54.0 151.048401 54.0 171.103195 54.0 174.978104 27.0 187.139801 54.0 188.065704 999.0 190.015396 54.0 193.110107 54.0 197.093094 27.0 206.053604 27.0 207.059494 27.0 210.061295 27.0 221.045807 27.0 236.1064 27.0 240.044403 27.0 240.351501 27.0 241.075394 458.0 242.0802 27.0 250.047302 27.0 251.052795 27.0 251.155197 27.0 252.093796 27.0 253.103394 27.0 255.115204 107.0 262.075897 27.0 268.052307 27.0 275.097595 27.0 279.119202 27.0 280.13681 27.0 280.970093 27.0 282.09021 27.0 282.220001 27.0 283.269287 54.0 285.100708 27.0 292.122406 54.0 296.055695 27.0 300.0737 27.0 371.242004 27.0 384.160797 27.0 386.0914 27.0 412.231812 27.0 430.1539 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329993 PEPMASS=361.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Met (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:42:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329993 SCANS=8454 70.083603 19.0 74.494003 29.0 78.811699 23.0 89.461403 18.0 95.727097 23.0 96.961403 26.0 106.896698 21.0 110.0261 86.0 113.037102 42.0 115.532402 23.0 116.018402 34.0 120.507599 24.0 148.043701 269.0 159.058594 258.0 165.118896 23.0 183.057999 40.0 201.069 49.0 228.032898 235.0 245.060394 999.0 263.071411 138.0 309.332611 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329994 PEPMASS=775.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 516.493 Da; putative annotation: N/A; putative formula: C34H65N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:3467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329994 SCANS=8455 78.959297 833.0 92.928902 124.0 94.924004 54.0 96.9702 326.0 138.980103 195.0 140.978104 65.0 195.975494 77.0 241.011307 999.0 259.023407 858.0 268.804199 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329995 PEPMASS=544.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 219.1027 Da; putative annotation: N/A; putative formula: C9H18NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329995 SCANS=8456 77.027802 21.0 119.050598 22.0 183.011505 523.0 184.020798 44.0 197.028305 26.0 311.165802 51.0 325.182892 999.0 326.192902 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329996 PEPMASS=675.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 348.0765 Da; putative annotation: N/A; putative formula: C17H17O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:10636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329996 SCANS=8457 54.0061 44.0 54.745499 65.0 55.626099 46.0 65.789597 45.0 69.011902 46.0 70.717697 52.0 77.697403 45.0 81.571999 56.0 82.953796 185.0 83.050003 174.0 87.008301 46.0 87.602402 51.0 94.782898 52.0 99.395599 52.0 107.510498 59.0 111.321899 47.0 112.986 46.0 115.0765 79.0 121.029701 161.0 147.045303 64.0 153.031998 52.0 166.635696 53.0 167.7854 51.0 169.014206 74.0 177.307297 58.0 184.6008 56.0 203.071899 59.0 205.087006 289.0 206.089401 56.0 243.043304 105.0 279.743988 64.0 280.632111 63.0 327.123596 589.0 328.128204 80.0 365.069885 999.0 366.073792 268.0 383.082092 84.0 397.060791 645.0 398.063385 79.0 411.077087 161.0 471.342194 64.0 503.603485 68.0 612.861511 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329997 PEPMASS=322.631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329997 SCANS=8458 57.033298 28.0 59.012299 174.0 71.012299 71.0 72.991501 19.0 75.007202 103.0 83.012299 11.0 85.027901 375.0 87.007301 41.0 89.022903 24.0 95.012398 129.0 99.007202 145.0 103.001999 62.0 110.939301 430.0 111.006897 10.0 113.022697 999.0 115.002197 36.0 117.017601 60.0 129.017593 47.0 157.012894 26.0 175.022995 236.0 286.971313 212.0 322.949005 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329998 PEPMASS=215.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 12.0003 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-53_NEG:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329998 SCANS=8459 89.0242 27.0 128.0354 286.0 141.067703 19.0 143.034897 13.0 153.066696 28.0 161.046402 17.0 171.076599 40.0 179.055496 101.0 185.057205 999.0 197.057602 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017329999 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 46.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S049:scan:3189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017329999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017329999 SCANS=8460 113.022797 46.0 119.034897 94.0 124.015099 113.0 133.050995 17.0 137.036407 85.0 143.042297 17.0 150.033203 53.0 154.063202 63.0 161.0448 37.0 167.025696 103.0 171.039993 76.0 174.076202 38.0 175.019394 77.0 179.060699 116.0 203.108002 21.0 204.085693 62.0 221.058502 86.0 222.051102 43.0 227.098999 32.0 227.1082 109.0 253.031906 69.0 281.078491 24.0 341.111206 999.0 342.115601 80.0 381.117615 56.0 381.151215 282.0 382.022888 57.0 382.164612 126.0 384.146515 113.0 385.051086 85.0 385.076111 254.0 385.103912 85.0 386.16629 86.0 387.114594 859.0 387.142914 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330000 PEPMASS=221.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330000 SCANS=8461 52.4631 46.0 54.652599 46.0 59.012901 112.0 72.564903 48.0 73.379997 53.0 80.488403 43.0 92.2071 46.0 108.044601 73.0 118.0289 213.0 134.060394 82.0 151.050705 139.0 161.034897 999.0 175.050293 93.0 177.066895 486.0 203.046402 189.0 221.057693 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330001 PEPMASS=616.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 310.2539 Da; putative annotation: N/A; putative formula: C18H35N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D3:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330001 SCANS=8462 50.160801 15.0 58.029598 142.0 58.207199 15.0 63.2272 17.0 70.586502 39.0 74.024696 270.0 78.959 119.0 79.957497 26.0 81.263298 18.0 82.0298 21.0 86.024696 115.0 86.991096 19.0 87.056297 71.0 96.959999 72.0 97.040398 21.0 99.056396 222.0 109.040604 25.0 111.056198 22.0 112.040398 19.0 113.402199 17.0 116.0168 17.0 125.035797 26.0 127.051102 39.0 128.0354 586.0 135.056396 43.0 141.066803 20.0 143.046204 827.0 145.061401 20.0 146.046204 36.0 152.995895 86.0 153.066605 38.0 160.007599 228.0 166.098907 30.0 167.046402 26.0 177.034103 92.0 179.046005 128.0 210.088501 105.0 254.078201 162.0 272.089294 263.0 288.06369 124.0 306.076599 999.0 320.335114 21.0 395.699188 18.0 452.268311 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330002 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:51 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330002 SCANS=8463 55.0177 18.0 56.209801 14.0 57.033199 40.0 59.0126 283.0 69.033302 17.0 70.829803 37.0 71.012604 206.0 72.991798 999.0 72.995903 39.0 73.028198 133.0 75.007401 147.0 78.957703 120.0 80.964203 20.0 83.012398 37.0 85.028198 210.0 86.223 14.0 87.0075 44.0 89.023102 47.0 95.012398 17.0 96.779099 20.0 96.9683 55.0 99.007401 31.0 101.023102 171.0 103.002296 101.0 113.023003 378.0 115.002701 26.0 119.033401 22.0 129.017899 46.0 131.033493 181.0 157.013 21.0 168.898102 21.0 170.760406 17.0 175.023804 268.0 179.056107 19.0 193.034393 53.0 193.462204 16.0 195.050293 73.0 201.610504 17.0 221.0672 32.0 235.046799 21.0 265.055511 50.0 278.182404 17.0 295.065796 26.0 354.941498 32.0 355.088104 206.0 355.126801 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330003 PEPMASS=313.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:5095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330003 SCANS=8464 91.056503 21.0 103.055702 54.0 107.023697 12.0 109.039902 48.0 118.066002 16.0 127.0522 104.0 127.0933 13.0 129.1026 390.0 130.090103 10.0 139.087906 10.0 147.044205 144.0 164.069595 139.0 233.165802 117.0 275.087097 15.0 275.102814 192.0 277.156097 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330004 PEPMASS=810.687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 631.6312 Da; putative annotation: N/A; putative formula: C42H81NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330004 SCANS=8465 50.380199 65.0 52.6539 56.0 53.142502 51.0 59.0135 999.0 64.226997 65.0 65.293999 54.0 71.013496 421.0 78.617699 62.0 78.958702 220.0 81.127899 65.0 85.029404 84.0 89.024101 699.0 101.0242 380.0 112.319199 78.0 113.0243 217.0 119.034698 329.0 119.648201 63.0 149.218399 76.0 168.043503 113.0 178.283493 101.0 237.221893 94.0 255.2332 144.0 256.236908 73.0 283.263489 67.0 349.347992 96.0 392.391907 392.0 466.53009 74.0 474.446014 68.0 648.63562 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330005 PEPMASS=289.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089766:B8AB:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330005 SCANS=8466 54.108398 27.0 56.141998 24.0 59.0126 38.0 62.195202 32.0 68.928596 30.0 69.086403 31.0 71.049103 671.0 82.6455 30.0 84.9897 135.0 107.049698 94.0 121.028999 465.0 130.983307 323.0 131.985397 50.0 134.036804 999.0 135.043106 43.0 141.052902 128.0 146.9608 480.0 147.008301 128.0 147.022095 38.0 149.096695 214.0 158.978104 180.0 159.981094 45.0 174.955307 495.0 175.289703 33.0 177.091797 242.0 193.085999 46.0 215.128998 40.0 221.0811 703.0 222.085693 77.0 226.958801 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330006 PEPMASS=641.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 466.1976 Da; putative annotation: N/A; putative formula: C21H39O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330006 SCANS=8467 56.3979 66.0 57.034302 135.0 57.778198 75.0 59.0135 442.0 59.7085 69.0 59.9599 59.0 69.7351 78.0 70.027199 64.0 71.014 604.0 72.993103 558.0 73.657402 68.0 85.0298 999.0 87.009201 115.0 87.792503 86.0 89.0252 85.0 91.996201 99.0 95.014297 140.0 99.0093 137.0 110.0252 116.0 113.025597 733.0 124.991997 132.0 125.556801 83.0 146.776398 83.0 153.031799 718.0 175.025696 403.0 179.830704 73.0 183.041107 115.0 193.036301 496.0 215.996201 73.0 225.595901 76.0 243.0634 168.0 248.551895 72.0 397.151215 547.0 398.153595 109.0 493.468292 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330007 PEPMASS=811.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 636.2219 Da; putative annotation: N/A; putative formula: C45H33O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330007 SCANS=8468 57.033699 29.0 59.013 154.0 71.0131 185.0 72.992401 193.0 73.028801 38.0 75.008003 42.0 83.013298 16.0 85.028999 463.0 87.008202 47.0 89.023903 89.0 92.085899 15.0 95.013397 147.0 99.008499 72.0 101.0242 50.0 103.003403 88.0 113.024399 999.0 114.027603 47.0 115.0037 75.0 117.0196 25.0 129.019501 29.0 131.034607 54.0 133.014099 70.0 157.014297 25.0 158.037292 313.0 159.040894 23.0 169.065903 98.0 170.073502 203.0 171.077499 25.0 173.060593 35.0 175.024597 262.0 175.075806 37.0 176.028305 17.0 185.096802 66.0 193.035202 410.0 194.038696 23.0 202.063004 39.0 229.0867 56.0 405.11911 797.0 406.122406 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330008 PEPMASS=473.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 298.16 Da; putative annotation: N/A; putative formula: C18H23N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:10263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330008 SCANS=8469 53.891899 35.0 55.7318 33.0 57.0345 68.0 59.013599 268.0 61.9883 45.0 66.849701 36.0 71.013603 130.0 75.008598 353.0 79.957199 104.0 80.965302 42.0 85.029297 495.0 87.008904 75.0 87.576202 45.0 89.024399 43.0 95.013702 153.0 95.3498 35.0 96.959999 102.0 99.008797 191.0 101.023903 35.0 113.016502 61.0 113.0243 999.0 116.928902 81.0 117.0196 99.0 129.019104 76.0 147.081696 46.0 153.266998 34.0 157.014496 41.0 169.279602 34.0 175.025101 225.0 178.280701 84.0 178.296097 42.0 293.17981 183.0 297.150513 724.0 351.164703 55.0 388.189697 42.0 473.114288 197.0 473.183594 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330009 PEPMASS=192.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 57.0452 Da; putative annotation: N/A; putative formula: H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330009 SCANS=8470 31.987499 39.0 34.963699 39.0 41.994301 39.0 44.009701 39.0 54.995201 39.0 61.9883 92.0 63.999298 39.0 64.815903 39.0 65.010696 46.0 66.008301 46.0 77.035797 46.0 79.953102 92.0 91.051804 999.0 92.019897 353.0 92.246498 39.0 92.852203 39.0 93.229103 39.0 99.005798 39.0 103.056999 138.0 104.045197 46.0 106.968399 39.0 116.464203 39.0 118.013298 46.0 119.021599 46.0 120.014099 46.0 122.020897 39.0 124.034897 39.0 126.024399 39.0 127.020302 92.0 133.013306 39.0 134.622803 39.0 135.029099 688.0 146.022705 92.0 147.036606 46.0 148.006195 46.0 154.026505 39.0 164.062302 39.0 191.021698 39.0 192.046707 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330010 PEPMASS=356.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 195.9364 Da; putative annotation: N/A; putative formula: CN4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_506:scan:6426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330010 SCANS=8471 54.1544 14.0 59.013302 16.0 65.099098 14.0 66.492104 16.0 71.013496 60.0 73.024902 12.0 73.029198 48.0 85.029198 32.0 89.0243 16.0 101.024399 205.0 111.879402 13.0 113.024399 153.0 120.901497 94.0 121.029701 27.0 143.034897 64.0 151.028 44.0 152.035507 143.0 159.0298 76.0 161.031799 26.0 161.0457 999.0 163.050705 28.0 176.035904 50.0 189.040695 251.0 191.046402 18.0 194.045593 126.0 229.829407 14.0 237.051193 34.0 249.051498 31.0 257.0336 267.0 268.848206 16.0 310.949188 592.0 321.005402 628.0 329.122009 381.0 357.118286 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330011 PEPMASS=315.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330011 SCANS=8472 59.012501 11.0 79.956398 64.0 80.964302 49.0 96.959198 112.0 125.023499 15.0 151.003006 25.0 169.013702 34.0 173.060303 47.0 175.039703 26.0 176.047302 20.0 183.0121 12.0 191.070908 55.0 217.050705 41.0 235.061295 999.0 271.101013 21.0 315.019104 303.0 315.090515 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330012 PEPMASS=476.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 278.1634 Da; putative annotation: N/A; putative formula: C15H22N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:56:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330012 SCANS=8473 81.035103 16.0 82.030403 180.0 84.045898 26.0 92.051399 33.0 94.030602 45.0 107.038902 28.0 108.046799 513.0 110.062698 30.0 112.041702 161.0 112.078102 10.0 124.041199 41.0 126.056602 37.0 129.104095 393.0 136.040497 559.0 147.044907 104.0 164.070999 101.0 198.039307 94.0 233.165802 41.0 277.156097 999.0 344.1828 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330013 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 328.1678 Da; putative annotation: N/A; putative formula: C15H21N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:4161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330013 SCANS=8474 59.0103 62.0 59.0126 757.0 69.896698 134.0 69.900597 140.0 71.012604 469.0 72.991798 215.0 75.007401 214.0 78.957703 85.0 87.0075 141.0 89.023201 347.0 93.680603 69.0 96.778702 117.0 97.028297 63.0 113.023201 106.0 149.044205 97.0 154.310196 58.0 185.821793 69.0 268.14621 154.0 283.17099 282.0 301.180786 181.0 313.183411 67.0 325.178802 135.0 327.159607 210.0 405.192413 96.0 415.213287 160.0 459.202911 691.0 477.215302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330014 PEPMASS=651.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 472.3556 Da; putative annotation: N/A; putative formula: C30H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096833_n:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330014 SCANS=8475 59.012501 726.0 68.6912 102.0 70.028 108.0 71.012299 514.0 73.933197 116.0 83.329102 110.0 85.027802 146.0 89.023102 999.0 101.023102 155.0 112.9842 448.0 113.022903 344.0 117.848 124.0 119.033897 458.0 143.033798 168.0 173.849197 127.0 179.056 387.0 195.667206 139.0 227.479507 120.0 260.520203 133.0 265.148102 962.0 295.440887 130.0 311.223602 118.0 351.079895 126.0 422.94339 143.0 635.43988 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330015 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 102.0685 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A6_Peach_Peach1:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330015 SCANS=8476 59.013199 28.0 67.018501 25.0 71.0131 30.0 85.0289 20.0 93.034302 184.0 101.061203 331.0 109.029602 21.0 111.045403 64.0 125.024498 39.0 137.025208 61.0 155.034195 54.0 166.026794 19.0 173.045502 999.0 275.059204 37.0 275.11499 97.0 275.149689 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330016 PEPMASS=598.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330016 SCANS=8477 119.050201 129.0 145.029099 84.0 273.161011 24.0 290.187103 183.0 291.191711 11.0 316.167999 834.0 317.173187 44.0 436.226898 999.0 437.228485 103.0 450.242798 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330017 PEPMASS=353.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 46.0089 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.LWS2_neg:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330017 SCANS=8478 85.0299 46.0 89.024696 125.0 93.034401 39.0 100.046097 35.0 101.024597 82.0 113.025101 93.0 115.039803 47.0 119.034698 112.0 137.024399 40.0 159.033295 39.0 161.046402 328.0 179.056107 167.0 191.055801 88.0 249.098007 404.0 250.105499 37.0 261.097809 322.0 292.073914 42.0 307.103912 999.0 308.109802 58.0 309.106506 40.0 353.114685 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330018 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 208.0729 Da; putative annotation: N/A; putative formula: C5H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330018 SCANS=8479 53.9207 20.0 57.485401 24.0 59.012501 49.0 60.809101 24.0 71.012199 31.0 72.991501 76.0 74.538696 23.0 75.1269 27.0 78.285301 27.0 91.798302 54.0 105.017899 33.0 133.028793 53.0 134.035904 31.0 135.044006 327.0 137.022797 53.0 142.379593 26.0 143.014999 24.0 151.181793 25.0 161.023407 243.0 178.025696 64.0 179.034103 221.0 200.385605 25.0 207.065308 999.0 208.069595 27.0 299.438599 33.0 299.673187 29.0 300.471802 30.0 300.591705 34.0 349.405212 27.0 415.059814 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330019 PEPMASS=614.916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 453.8708 Da; putative annotation: N/A; putative formula: C4H12O13P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2041_neg:scan:5116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330019 SCANS=8480 57.034 12.0 59.013302 191.0 71.013496 602.0 73.029198 232.0 83.013603 53.0 85.029297 176.0 87.008499 34.0 89.0242 58.0 95.013702 26.0 97.029297 31.0 99.008698 101.0 101.0243 629.0 113.0243 445.0 116.906998 323.0 125.0242 36.0 129.019196 15.0 143.034897 76.0 159.029694 154.0 161.045395 999.0 168.067001 12.0 189.040298 198.0 219.139099 17.0 225.016907 25.0 245.117599 16.0 261.113098 19.0 261.149994 12.0 263.128387 33.0 305.1026 16.0 305.139587 45.0 306.954712 171.0 307.118805 66.0 307.155701 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330020 PEPMASS=414.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 219.0446 Da; putative annotation: N/A; putative formula: C11H10NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:3945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330020 SCANS=8481 56.8736 12.0 59.416698 11.0 67.8825 10.0 75.008301 148.0 76.011597 28.0 78.891899 10.0 80.300102 10.0 82.248497 10.0 85.028702 16.0 87.008102 48.0 88.011597 18.0 94.993103 10.0 96.493202 10.0 99.008202 93.0 100.011497 30.0 128.564301 10.0 129.018707 302.0 130.022095 175.0 159.029404 24.0 170.810303 11.0 177.039398 24.0 178.043304 31.0 195.050095 985.0 196.053497 999.0 213.633408 12.0 217.032104 13.0 223.700195 12.0 250.077103 10.0 362.114288 11.0 365.008606 12.0 378.072205 48.0 396.082611 23.0 411.828796 13.0 414.093109 416.0 414.125092 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330021 PEPMASS=406.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 231.0569 Da; putative annotation: N/A; putative formula: C9H13NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330021 SCANS=8482 54.0294 19.0 66.755699 19.0 67.0466 16.0 71.014099 87.0 75.008904 44.0 85.0299 400.0 87.009102 136.0 89.024803 23.0 92.028801 17.0 95.014297 177.0 99.009201 114.0 101.469002 20.0 103.004204 48.0 113.025002 770.0 115.004204 27.0 117.019997 42.0 137.012604 87.0 152.036194 999.0 159.030807 22.0 162.143005 17.0 166.100098 21.0 167.059692 556.0 173.1138 19.0 173.475494 70.0 175.025894 194.0 203.371994 19.0 230.050797 310.0 282.123688 29.0 328.069489 52.0 343.092804 196.0 360.104187 59.0 406.085693 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330022 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenylethyl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330022 SCANS=8483 57.319599 33.0 59.013199 351.0 63.5103 38.0 71.013397 339.0 73.029099 103.0 85.029297 62.0 89.0242 999.0 91.151802 37.0 98.060898 38.0 99.008598 228.0 101.0243 352.0 108.022102 60.0 113.0242 75.0 119.035004 56.0 131.035706 202.0 149.045898 446.0 191.057297 64.0 230.858505 42.0 314.246613 44.0 374.259705 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330023 PEPMASS=349.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 180.0415 Da; putative annotation: N/A; putative formula: C3H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:3922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330023 SCANS=8484 57.4207 20.0 60.6623 20.0 60.700401 15.0 73.443199 18.0 73.856598 20.0 79.995796 18.0 123.044502 315.0 139.754898 23.0 149.024506 40.0 150.032394 84.0 151.039398 999.0 152.043304 55.0 170.294495 18.0 173.522995 150.0 189.533295 20.0 191.1194 19.0 238.403107 20.0 303.088409 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330024 PEPMASS=172.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330024 SCANS=8485 50.467098 29.0 54.3447 24.0 57.083401 30.0 58.0284 127.0 59.031601 39.0 66.277496 29.0 67.858498 28.0 83.895699 34.0 84.043999 999.0 95.347298 33.0 98.059502 68.0 100.039001 247.0 100.075401 77.0 101.042198 446.0 110.0597 161.0 112.718803 36.0 126.054901 263.0 128.070404 307.0 129.037506 46.0 140.512802 34.0 147.899094 34.0 148.133499 37.0 154.946198 107.0 172.022705 60.0 172.060394 876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330025 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid ethyl ester (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330025 SCANS=8486 55.623299 97.0 69.444099 607.0 79.017097 83.0 81.0336 103.0 87.903603 95.0 93.033096 109.0 96.776299 138.0 96.781799 136.0 108.020203 224.0 121.319397 84.0 122.035599 271.0 136.015305 275.0 136.856506 90.0 137.022903 223.0 149.022995 245.0 150.030701 999.0 151.038605 248.0 160.840698 375.0 160.858902 88.0 165.017899 513.0 165.054199 790.0 176.0392 110.0 180.041 434.0 194.9048 131.0 195.029297 186.0 195.065094 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330026 PEPMASS=200.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 90.0307 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330026 SCANS=8487 56.520599 28.0 59.012299 32.0 66.033501 259.0 68.012802 129.0 70.868301 83.0 70.918297 29.0 71.012398 64.0 81.020699 33.0 82.028503 790.0 84.044197 101.0 94.028503 76.0 96.044197 57.0 96.781197 30.0 99.9245 105.0 110.0233 999.0 117.683502 35.0 122.023102 171.0 128.033997 292.0 134.6064 37.0 139.039307 36.0 140.033798 63.0 156.065308 108.0 158.901306 29.0 188.798798 40.0 199.939697 37.0 200.055496 120.0 200.092499 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330027 PEPMASS=603.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 410.3547 Da; putative annotation: N/A; putative formula: C29H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097156_n:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330027 SCANS=8488 58.202999 157.0 59.012402 659.0 61.726101 199.0 71.012398 200.0 72.991501 882.0 85.028 306.0 89.022903 403.0 95.557701 201.0 101.022903 341.0 103.002403 225.0 113.023102 937.0 117.806702 198.0 131.033798 381.0 193.034897 999.0 198.973907 205.0 252.286407 225.0 280.106598 210.0 382.303802 236.0 578.682129 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330028 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.08 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep2:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330028 SCANS=8489 71.013397 537.0 72.992599 12.0 73.028999 246.0 75.008301 16.0 78.958603 12.0 83.013298 123.0 85.0289 262.0 87.008102 39.0 89.023804 284.0 95.0131 43.0 96.959396 14.0 97.028801 35.0 99.008003 52.0 99.044403 11.0 101.023697 999.0 101.027298 12.0 113.023804 385.0 115.039497 12.0 119.034302 116.0 125.023804 26.0 127.039497 33.0 129.018799 19.0 131.0345 32.0 143.034393 63.0 145.050003 19.0 149.044998 10.0 159.029495 35.0 161.045105 227.0 178.273102 14.0 179.055496 42.0 193.070999 980.0 194.074493 18.0 309.117798 13.0 317.134796 16.0 355.069885 17.0 355.082214 14.0 355.123993 928.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330029 PEPMASS=409.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:3690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330029 SCANS=8490 71.012901 28.0 71.013496 38.0 71.014 35.0 71.014603 22.0 72.991997 26.0 72.992599 39.0 72.993202 39.0 72.993797 27.0 75.0065 42.0 75.007103 136.0 75.007698 277.0 75.008301 427.0 75.009003 422.0 75.009598 268.0 75.010201 122.0 75.010803 26.0 118.197998 28.0 118.199203 28.0 125.727501 24.0 129.016907 23.0 129.018295 35.0 129.019699 38.0 129.021103 30.0 133.291 26.0 133.292496 23.0 147.029205 30.0 147.030899 36.0 147.032593 29.0 157.763596 22.0 157.765503 27.0 157.767303 23.0 165.030197 24.0 165.032196 34.0 165.034302 112.0 165.036301 373.0 165.0383 698.0 165.040298 999.0 165.042297 876.0 165.044296 533.0 165.046295 216.0 165.048294 54.0 172.707306 27.0 172.709503 24.0 223.624802 27.0 223.628006 26.0 388.212189 23.0 388.219513 27.0 407.822388 22.0 407.830292 25.0 407.838104 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330030 PEPMASS=286.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 111.032 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330030 SCANS=8491 53.2276 15.0 57.034199 26.0 59.013599 199.0 71.013802 74.0 72.992897 20.0 73.029099 23.0 75.008499 103.0 85.029404 438.0 87.008499 81.0 89.0243 43.0 95.013802 146.0 97.029198 20.0 99.008698 177.0 103.003502 92.0 110.024696 785.0 113.024399 999.0 115.003601 57.0 117.019302 110.0 126.158302 18.0 129.019104 51.0 135.795502 16.0 139.601105 17.0 149.647903 14.0 151.673599 17.0 175.024902 154.0 220.006104 15.0 286.057404 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330031 PEPMASS=521.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330031 SCANS=8492 69.281601 18.0 71.012199 11.0 108.0205 25.0 109.028 19.0 152.010498 398.0 153.018204 172.0 165.017807 10.0 191.018005 16.0 191.034393 213.0 205.050201 142.0 209.0448 39.0 223.060806 36.0 315.072693 243.0 353.087799 78.0 367.102509 19.0 457.985413 10.0 477.140686 20.0 489.107605 14.0 521.130371 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330032 PEPMASS=1576.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179992-02!3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 789.2104 Da; putative annotation: N/A; putative formula: C41H43NO9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3320:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330032 SCANS=8493 71.014702 14.0 143.037994 11.0 150.998795 11.0 179.000793 20.0 203.033401 10.0 271.020691 39.0 272.034485 21.0 284.037903 16.0 285.040192 21.0 299.021301 17.0 300.030212 999.0 301.033905 176.0 302.04129 34.0 343.038605 11.0 445.086914 23.0 787.200317 508.0 788.202393 210.0 789.194519 54.0 790.22052 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330033 PEPMASS=1456.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acteoside (delta mass: 832.9506 Da; putative annotation: N/A; putative formula: C14H35NO23P8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3314:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330033 SCANS=8494 83.301598 10.0 88.990196 14.0 89.014297 57.0 92.881599 16.0 101.0252 21.0 135.046295 76.0 153.052399 14.0 154.432404 10.0 160.860001 14.0 161.026398 832.0 162.026398 83.0 163.030701 11.0 164.062805 10.0 177.068207 22.0 178.020096 14.0 179.035995 112.0 180.036606 15.0 205.074905 14.0 397.1091 17.0 407.129608 10.0 443.165497 46.0 459.159698 14.0 461.161285 42.0 462.212891 23.0 487.143707 13.0 621.172913 10.0 623.201782 999.0 624.203918 272.0 625.202576 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330034 PEPMASS=1692.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 1129.2967 Da; putative annotation: N/A; putative formula: C63H51N7O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_RE5_01_2994:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330034 SCANS=8495 283.026215 403.0 284.030212 87.0 285.041687 189.0 286.046997 28.0 417.077911 24.0 418.084808 12.0 430.091888 415.0 431.1008 231.0 432.102814 46.0 563.142822 999.0 564.147888 214.0 565.147278 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330035 PEPMASS=932.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 509.1536 Da; putative annotation: N/A; putative formula: C26H28N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RM_BESC-470-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run917:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330035 SCANS=8496 71.013397 40.0 81.034203 13.0 82.953796 17.0 83.050003 158.0 84.008797 215.0 85.029198 18.0 93.034599 24.0 101.0243 25.0 109.029404 92.0 111.045197 113.0 113.024696 36.0 121.029701 25.0 123.045303 379.0 137.024597 108.0 155.035095 258.0 161.0457 130.0 273.098999 29.0 285.098511 82.0 317.088013 71.0 405.120697 10.0 423.130005 999.0 449.109985 10.0 508.144989 19.0 517.17157 30.0 561.161011 148.0 847.268799 102.0 932.283875 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330036 PEPMASS=311.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330036 SCANS=8497 52.3993 103.0 56.3657 122.0 59.012402 999.0 71.012398 792.0 73.028099 197.0 85.027901 192.0 87.007202 526.0 89.022903 901.0 101.023003 592.0 113.022797 953.0 114.2798 125.0 125.023003 125.0 131.0336 205.0 139.292999 119.0 143.033493 151.0 147.029694 150.0 149.043793 161.0 161.044693 158.0 203.894104 177.0 214.757202 121.0 287.980591 132.0 311.097412 726.0 311.167389 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330037 PEPMASS=873.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 208.0635 Da; putative annotation: N/A; putative formula: C13H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC05:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330037 SCANS=8498 143.031006 436.0 161.040802 892.0 281.085602 453.0 281.088196 372.0 323.309601 133.0 341.087708 372.0 341.102386 320.0 341.108307 391.0 341.108307 517.0 341.111206 446.0 341.117096 517.0 443.139496 427.0 444.147003 188.0 503.083099 259.0 503.161499 453.0 503.1651 310.0 503.1651 624.0 504.156494 394.0 504.163605 204.0 504.167206 462.0 545.183289 197.0 587.179199 171.0 605.193115 223.0 665.204773 265.0 665.204773 498.0 665.213013 304.0 665.213013 508.0 665.213013 553.0 665.217102 330.0 665.217102 339.0 665.221191 391.0 665.221191 999.0 666.217407 265.0 666.225586 294.0 666.229675 527.0 708.222595 275.0 767.231506 252.0 767.235901 314.0 827.22522 136.0 827.229797 233.0 827.252625 411.0 827.26178 233.0 827.266418 181.0 827.266418 411.0 827.275513 197.0 827.275513 304.0 827.284607 133.0 828.263 136.0 828.276672 265.0 828.281311 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330038 PEPMASS=841.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 692.2664 Da; putative annotation: N/A; putative formula: C31H44N6O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:6036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330038 SCANS=8499 59.012901 217.0 71.013 381.0 85.028603 175.0 89.0233 498.0 101.023499 362.0 109.555199 92.0 113.023499 721.0 127.050499 161.0 128.0345 475.0 131.034103 999.0 149.044205 515.0 191.056 184.0 198.032394 105.0 200.110992 88.0 221.804504 185.0 224.104095 197.0 242.115204 190.0 245.067093 129.0 263.078094 561.0 395.119812 397.0 467.145905 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330039 PEPMASS=617.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 468.1848 Da; putative annotation: N/A; putative formula: C22H33N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330039 SCANS=8500 59.012798 259.0 62.0672 43.0 71.012901 350.0 74.175598 51.0 75.758102 44.0 85.028297 125.0 85.255997 49.0 85.302902 46.0 87.007797 46.0 89.023399 329.0 101.023102 110.0 104.823303 43.0 113.0233 333.0 128.0345 496.0 131.034195 411.0 149.0448 79.0 208.237701 59.0 221.102997 874.0 221.619003 94.0 225.085693 57.0 232.463196 43.0 239.068298 54.0 241.745102 41.0 263.077209 114.0 335.13501 140.0 353.145386 999.0 485.185913 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330040 PEPMASS=405.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 256.1057 Da; putative annotation: N/A; putative formula: C11H16N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330040 SCANS=8501 59.012798 644.0 61.987202 317.0 71.012802 504.0 75.859001 68.0 85.028198 80.0 88.039497 76.0 88.519302 71.0 89.023399 999.0 92.902901 78.0 99.934601 72.0 101.0233 122.0 113.023102 152.0 128.034103 165.0 130.086502 299.0 131.034302 428.0 135.055298 155.0 145.972198 72.0 149.044205 303.0 149.071304 93.0 150.546402 79.0 167.045502 273.0 185.092194 258.0 191.056198 134.0 191.081894 756.0 204.075806 84.0 227.1017 125.0 243.135895 190.0 254.148102 95.0 298.140808 921.0 344.194611 88.0 359.147614 110.0 387.213104 314.0 405.175995 287.0 405.265991 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330041 PEPMASS=501.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 352.1013 Da; putative annotation: N/A; putative formula: C14H24O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330041 SCANS=8502 51.092098 73.0 59.012798 999.0 71.012802 459.0 83.478203 70.0 85.028503 83.0 88.039299 109.0 89.023499 937.0 99.009102 90.0 101.023499 720.0 113.023102 423.0 114.055298 348.0 115.002899 103.0 116.584297 78.0 128.034302 649.0 131.034103 635.0 145.061401 146.0 147.8367 86.0 149.0448 127.0 158.606201 74.0 159.467407 76.0 185.056595 80.0 191.055801 160.0 214.088196 96.0 223.108002 185.0 224.113098 77.0 241.120804 81.0 251.141403 85.0 275.078613 254.0 296.131989 128.0 338.176086 147.0 339.131287 126.0 339.177185 203.0 354.203186 110.0 408.217194 80.0 410.196808 98.0 411.19931 305.0 501.268311 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330042 PEPMASS=633.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 484.1444 Da; putative annotation: N/A; putative formula: C19H24N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330042 SCANS=8503 59.012798 321.0 71.012802 306.0 89.023598 706.0 101.0233 334.0 113.023499 402.0 119.034203 116.0 125.386101 130.0 125.962196 109.0 128.0345 999.0 128.344604 112.0 131.034302 424.0 131.070694 370.0 133.728195 131.0 149.044296 568.0 185.056107 139.0 222.463394 154.0 237.099503 138.0 262.548615 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330043 PEPMASS=272.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330043 SCANS=8504 61.987301 42.0 65.185402 40.0 68.997398 34.0 78.540497 37.0 88.039299 79.0 89.0233 52.0 114.055099 38.0 121.617203 40.0 130.659393 43.0 153.061295 35.0 172.076202 42.0 200.070999 190.0 202.087997 38.0 228.102707 999.0 228.125305 48.0 272.058014 61.0 272.087799 75.0 272.119202 107.0 272.15329 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330044 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 312.1935 Da; putative annotation: N/A; putative formula: C17H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:4377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330044 SCANS=8505 55.709 78.0 59.012501 999.0 61.9576 68.0 66.643501 67.0 69.032997 107.0 69.912697 357.0 71.012398 918.0 73.028 244.0 75.007401 81.0 81.0336 71.0 85.028 112.0 89.023102 635.0 96.778 152.0 97.028297 154.0 99.0075 197.0 101.023102 315.0 125.022598 408.0 131.033401 130.0 146.826004 85.0 149.044296 338.0 152.1745 72.0 167.105804 279.0 191.053406 105.0 233.065796 252.0 293.087799 255.0 392.605011 77.0 415.22821 117.0 456.444397 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330045 PEPMASS=1397.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Agnuside (delta mass: 932.2776 Da; putative annotation: N/A; putative formula: C38H55N4O17P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8313:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330045 SCANS=8506 113.023399 20.0 119.038597 17.0 136.014603 40.0 137.024902 165.0 165.054794 55.0 241.085999 10.0 285.077301 178.0 303.087006 42.0 465.139709 999.0 466.141388 145.0 467.144897 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330046 PEPMASS=1087.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 544.2457 Da; putative annotation: N/A; putative formula: C25H40N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8282:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330046 SCANS=8507 85.030296 11.0 101.0233 20.0 107.049301 31.0 113.023697 87.0 125.060501 89.0 133.066101 12.0 151.076401 175.0 161.044296 18.0 169.087296 96.0 185.118103 269.0 186.1241 13.0 195.066101 35.0 199.1353 14.0 213.077393 109.0 357.119202 686.0 358.121613 55.0 375.13031 133.0 376.138397 13.0 541.236023 14.0 543.245422 999.0 544.249573 183.0 545.252319 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330047 PEPMASS=281.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 131.9153 Da; putative annotation: N/A; putative formula: C3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330047 SCANS=8508 65.998703 19.0 66.009903 80.0 78.009903 12.0 82.041199 22.0 107.0364 60.0 108.0205 125.0 126.031097 175.0 133.015701 473.0 150.042206 999.0 150.071106 12.0 282.044891 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330048 PEPMASS=341.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 162.0061 Da; putative annotation: N/A; putative formula: C9H7O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330048 SCANS=8509 50.7654 21.0 55.018799 75.0 55.725601 21.0 57.034599 65.0 58.006001 74.0 59.013901 902.0 69.034698 40.0 71.014 819.0 72.993401 167.0 73.029602 69.0 75.072098 22.0 78.959297 294.0 83.014 104.0 85.029602 197.0 87.008797 89.0 89.0187 46.0 89.024498 498.0 95.014 35.0 96.969704 134.0 97.029701 27.0 97.221001 28.0 99.008202 34.0 100.260201 26.0 101.024498 571.0 113.024696 237.0 119.035004 209.0 125.024902 29.0 129.017593 27.0 131.0354 134.0 143.034897 105.0 148.063095 25.0 161.045502 173.0 179.050598 231.0 184.999802 46.0 212.521103 132.0 221.046204 999.0 304.819214 143.0 323.054199 400.0 341.014893 59.0 341.062103 985.0 341.151611 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330049 PEPMASS=569.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 372.1428 Da; putative annotation: N/A; putative formula: C18H28O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330049 SCANS=8510 59.0131 83.0 60.8214 18.0 61.082298 20.0 68.994904 29.0 71.013 135.0 83.014198 23.0 85.029602 19.0 87.008301 29.0 89.0242 27.0 94.994904 20.0 101.0243 34.0 109.030502 35.0 111.0084 30.0 112.985802 115.0 113.024597 32.0 121.028999 164.0 123.008301 112.0 125.0242 20.0 127.003304 46.0 137.024902 285.0 138.033005 160.0 139.004196 34.0 139.039993 23.0 139.770706 20.0 149.024094 107.0 153.055603 289.0 157.968201 22.0 164.047607 525.0 165.054794 31.0 166.998703 108.0 168.043503 42.0 171.1035 82.0 179.070999 999.0 181.014206 202.0 182.023102 420.0 183.029495 186.0 183.066696 46.0 192.044098 24.0 195.065506 28.0 196.038193 127.0 197.046707 789.0 209.044296 27.0 211.062698 91.0 224.033203 47.0 227.095505 81.0 239.054504 159.0 326.0672 119.0 327.074799 80.0 341.086792 620.0 569.187378 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330050 PEPMASS=474.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100579 Leucylleucyltyrosine|LLY|Leu-Leu-Tyr|Leucyl-leucyl-tyrosine (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:26_b3t2_blank:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330050 SCANS=8511 60.2822 85.0 74.219704 90.0 121.221298 91.0 129.042404 89.0 129.1026 100.0 130.085907 107.0 143.6073 91.0 180.065704 735.0 195.748398 94.0 225.160599 188.0 231.356293 93.0 242.188202 306.0 249.160599 99.0 362.247314 222.0 401.860199 113.0 406.234406 999.0 428.217102 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330051 PEPMASS=241.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2,8-diol (delta mass: 81.0319 Da; putative annotation: N/A; putative formula: C3H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330051 SCANS=8512 41.994598 127.0 43.018101 21.0 59.012299 42.0 61.9865 63.0 68.994598 42.0 71.050201 21.0 73.025497 42.0 74.988998 42.0 79.954903 21.0 80.963402 42.0 83.045502 21.0 85.0243 21.0 89.024101 21.0 90.032097 21.0 91.017601 21.0 93.035797 21.0 96.953201 105.0 99.005096 42.0 103.037697 21.0 104.047401 42.0 105.037498 21.0 107.015701 21.0 108.0168 21.0 114.028397 21.0 117.028397 21.0 119.045403 42.0 121.019402 42.0 122.035698 42.0 123.045403 42.0 131.029602 84.0 132.037003 126.0 133.022293 21.0 136.034607 21.0 137.061005 42.0 138.066498 21.0 139.072403 42.0 142.023102 21.0 143.107101 21.0 149.003998 21.0 153.069702 42.0 158.021194 42.0 159.026306 200.0 159.5513 42.0 160.036301 999.0 167.070694 84.0 197.064301 42.0 198.071793 184.0 225.024094 63.0 241.074203 114.0 241.218307 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330052 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 27.0109 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330052 SCANS=8513 53.951599 45.0 57.405701 41.0 59.013599 130.0 71.013603 560.0 73.029297 126.0 74.941597 40.0 75.605202 49.0 79.159798 48.0 81.697098 46.0 83.013802 86.0 85.029404 275.0 87.194397 42.0 87.779602 50.0 89.024399 56.0 91.517601 48.0 95.965103 41.0 99.008698 80.0 101.0243 460.0 102.956802 39.0 113.024399 420.0 117.031403 48.0 159.0298 146.0 161.045502 999.0 170.183105 46.0 173.501602 422.0 173.832794 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330053 PEPMASS=717.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 548.0948 Da; putative annotation: N/A; putative formula: C33H26P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330053 SCANS=8514 72.991699 263.0 91.797798 12.0 107.049004 11.0 109.028099 33.0 121.028198 20.0 123.0438 131.0 133.028107 53.0 135.0439 210.0 137.023193 40.0 145.028198 20.0 149.023407 17.0 151.038803 999.0 152.042297 28.0 161.0233 150.0 177.018204 53.0 178.026199 61.0 179.033997 258.0 195.029007 203.0 197.044601 149.0 295.059509 15.0 339.050415 17.0 373.091309 19.0 393.082703 200.0 394.084412 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330054 PEPMASS=379.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_01_serum_10_1781:scan:4485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330054 SCANS=8515 53.889999 23.0 54.410301 17.0 55.948299 19.0 59.013699 93.0 76.436302 22.0 97.841499 19.0 107.851303 22.0 121.102097 302.0 133.102097 25.0 135.117905 34.0 147.117706 34.0 149.133698 74.0 157.086807 22.0 161.133408 21.0 173.470398 172.0 173.479401 56.0 177.128494 29.0 185.932999 20.0 193.123398 951.0 202.078796 189.0 221.118195 342.0 222.125305 21.0 227.180603 59.0 259.155792 22.0 281.227386 478.0 299.238098 43.0 325.217499 279.0 335.259796 33.0 339.874115 20.0 343.227997 999.0 350.10321 21.0 379.248505 59.0 379.286591 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330055 PEPMASS=310.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 149.9033 Da; putative annotation: N/A; putative formula: CH-2N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:3389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330055 SCANS=8516 52.271801 12.0 57.920898 16.0 59.013302 110.0 61.8876 15.0 64.448997 14.0 71.013496 420.0 73.029198 106.0 73.472603 14.0 74.250999 15.0 83.013702 38.0 85.029297 119.0 86.841698 16.0 87.008797 17.0 89.0243 60.0 95.013901 26.0 97.029297 21.0 99.008797 96.0 101.024399 462.0 103.2136 15.0 104.135002 16.0 113.0243 308.0 120.9011 252.0 125.024498 17.0 129.019302 17.0 143.034805 81.0 159.029999 99.0 161.045502 999.0 163.050003 24.0 174.955704 76.0 178.849396 15.0 187.352203 17.0 188.616592 15.0 189.040405 194.0 219.368698 15.0 237.623306 15.0 296.156403 14.0 310.949097 175.0 311.167694 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330056 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330056 SCANS=8517 59.013302 137.0 71.013298 319.0 73.028999 64.0 82.958801 20.0 83.013397 26.0 85.029099 140.0 87.008598 45.0 88.107498 18.0 89.0242 273.0 93.510902 15.0 93.639702 17.0 95.014 37.0 97.891197 21.0 99.008698 128.0 101.0243 286.0 113.024399 260.0 115.706299 19.0 119.035004 122.0 121.029503 190.0 123.045197 695.0 125.024101 26.0 131.035202 22.0 142.582306 21.0 143.035095 91.0 161.024796 26.0 161.045593 238.0 178.705902 23.0 179.056107 84.0 221.066605 26.0 255.257004 21.0 285.097107 24.0 323.098511 999.0 447.082001 40.0 447.150787 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330057 PEPMASS=241.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-His (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330057 SCANS=8518 65.374802 11.0 67.028702 47.0 73.039497 101.0 74.023499 137.0 74.939499 12.0 75.048599 11.0 78.957802 47.0 80.036697 28.0 81.044601 83.0 85.039398 33.0 88.422096 11.0 93.044502 104.0 95.023697 14.0 102.159798 11.0 104.0345 58.0 104.952698 35.0 108.055603 32.0 110.063103 18.0 110.071198 999.0 113.034103 12.0 121.521103 11.0 122.071198 18.0 125.708603 10.0 126.9021 24.0 131.081406 40.0 136.050797 15.0 136.087494 13.0 137.034805 35.0 143.044907 60.0 145.061401 18.0 149.082504 109.0 150.065796 16.0 154.061295 376.0 164.718796 11.0 165.078003 11.0 167.092896 364.0 172.889694 28.0 173.103897 13.0 179.093002 58.0 193.0737 17.0 211.083206 264.0 211.102295 19.0 223.084396 28.0 240.984207 16.0 241.094498 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330058 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096816_n:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330058 SCANS=8519 55.720901 43.0 59.012299 105.0 61.553902 47.0 63.317699 39.0 66.353104 41.0 66.517502 36.0 70.912498 39.0 71.012299 159.0 73.028 112.0 75.007301 43.0 78.957397 57.0 85.028099 88.0 87.007401 93.0 87.486298 41.0 89.023003 999.0 90.275703 44.0 96.958702 874.0 96.968102 50.0 97.028397 58.0 98.921997 42.0 98.954597 49.0 101.022903 182.0 110.312202 45.0 111.0075 105.0 113.022903 79.0 115.002502 48.0 119.033699 104.0 120.135597 40.0 129.018799 40.0 136.939102 84.0 152.604202 43.0 152.916595 104.0 161.0448 183.0 171.027695 47.0 179.055298 112.0 191.019104 321.0 194.320801 51.0 208.907303 60.0 216.912292 53.0 221.067795 58.0 228.927795 137.0 238.879196 127.0 254.856598 64.0 283.253296 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330059 PEPMASS=897.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 586.1883 Da; putative annotation: N/A; putative formula: C41H31PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:8996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330059 SCANS=8520 59.0131 25.0 65.0476 15.0 83.049698 161.0 89.024002 28.0 89.8713 13.0 91.912399 30.0 93.034203 36.0 99.1175 14.0 109.029099 28.0 121.029297 125.0 122.032799 21.0 123.685699 13.0 167.034698 151.0 168.038101 19.0 179.034393 19.0 189.091904 52.0 190.095306 13.0 205.0867 361.0 206.090698 35.0 207.093796 16.0 271.025085 14.0 273.076599 260.0 273.090515 20.0 274.080109 40.0 295.416504 14.0 300.027405 167.0 300.998505 23.0 301.031586 112.0 302.035095 30.0 311.109589 24.0 311.115387 13.0 311.128601 999.0 311.147308 27.0 312.132111 208.0 342.224701 14.0 343.289886 14.0 384.845886 13.0 397.264313 16.0 429.739594 14.0 433.077789 50.0 434.080292 75.0 435.081604 31.0 494.716187 15.0 513.653381 17.0 523.211914 16.0 554.059204 16.0 690.087524 15.0 691.061523 14.0 749.736084 14.0 804.727173 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330060 PEPMASS=417.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 188.0197 Da; putative annotation: N/A; putative formula: C5N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330060 SCANS=8521 78.958 174.0 96.969101 417.0 158.927704 449.0 168.9897 113.0 192.986603 30.0 211.000504 579.0 229.012604 738.0 232.465805 67.0 319.042114 39.0 399.008789 305.0 417.016907 999.0 417.038208 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330061 PEPMASS=381.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 161.0133 Da; putative annotation: N/A; putative formula: C9H-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330061 SCANS=8522 57.0336 74.0 59.012798 404.0 71.012901 163.0 72.992104 106.0 73.028397 55.0 75.007797 42.0 80.964104 64.0 83.012901 72.0 85.028503 184.0 87.007797 116.0 89.023399 117.0 96.959099 71.0 97.028297 64.0 99.007797 76.0 99.044197 50.0 100.039398 864.0 101.023499 198.0 101.042801 46.0 110.023903 44.0 111.007797 72.0 111.044197 56.0 112.039497 999.0 113.023499 157.0 119.034103 65.0 122.060303 43.0 124.039497 63.0 125.023201 49.0 126.055199 47.0 127.0392 60.0 128.0345 229.0 138.055298 69.0 142.050201 104.0 154.050201 120.0 161.096497 53.0 163.075897 63.0 166.050293 47.0 177.076202 61.0 189.091599 65.0 202.071899 499.0 204.103302 45.0 206.1185 52.0 231.1026 41.0 232.098206 52.0 292.119385 45.0 379.113403 47.0 380.1008 94.0 380.157013 415.0 381.0849 166.0 381.122711 78.0 381.160095 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330062 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 76.0312 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330062 SCANS=8523 57.033798 60.0 58.005299 53.0 59.0131 424.0 63.326801 31.0 65.565201 31.0 65.779099 36.0 71.013397 767.0 72.992699 54.0 73.028999 113.0 85.029198 90.0 87.008598 45.0 89.024101 999.0 93.034401 311.0 99.008598 313.0 101.0243 480.0 108.794899 50.0 108.8256 37.0 113.0242 73.0 119.034897 48.0 121.028999 61.0 123.044998 135.0 125.024002 43.0 131.034897 126.0 136.016296 95.0 137.024399 388.0 149.045395 875.0 161.045898 65.0 179.035004 111.0 191.056305 197.0 221.066406 91.0 251.077393 99.0 293.087494 67.0 311.096802 56.0 317.699097 42.0 413.554413 48.0 417.138214 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330063 PEPMASS=531.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 288.0547 Da; putative annotation: N/A; putative formula: C18H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330063 SCANS=8524 74.026901 10.0 83.129303 12.0 153.005707 11.0 173.539505 150.0 197.060196 31.0 199.039703 21.0 201.054993 18.0 213.055405 19.0 241.050293 200.0 242.056107 21.0 243.065796 999.0 244.068802 72.0 300.284088 11.0 485.125397 121.0 486.130096 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330064 PEPMASS=509.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 266.0477 Da; putative annotation: N/A; putative formula: C18H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:4827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330064 SCANS=8525 71.014 18.0 82.029503 20.0 82.030197 17.0 83.012703 18.0 83.013496 21.0 83.014198 17.0 103.460999 18.0 110.022003 60.0 110.023102 123.0 110.0242 191.0 110.025299 190.0 110.026398 122.0 110.027496 58.0 111.018097 26.0 111.019203 35.0 111.020401 34.0 111.0215 23.0 113.024002 21.0 113.0252 20.0 140.032104 36.0 140.0336 67.0 140.035202 93.0 140.036804 77.0 140.0383 45.0 153.024002 61.0 153.025803 244.0 153.027603 565.0 153.029404 914.0 153.031204 999.0 153.033005 679.0 153.034698 354.0 153.036499 106.0 153.0383 32.0 153.0401 21.0 153.043793 23.0 157.245697 18.0 183.036697 42.0 183.039001 74.0 183.041397 95.0 183.043701 72.0 183.046097 40.0 243.048904 26.0 243.052505 113.0 243.056107 274.0 243.059692 448.0 243.063293 499.0 243.066895 342.0 243.070496 180.0 243.074097 53.0 462.260895 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330065 PEPMASS=863.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 432.1706 Da; putative annotation: N/A; putative formula: C23H29O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3246:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330065 SCANS=8526 108.023003 11.0 121.0317 10.0 122.038696 33.0 135.043594 11.0 147.048294 16.0 154.026993 16.0 163.075607 41.0 189.090302 98.0 207.101196 11.0 249.114304 48.0 311.129486 261.0 329.14151 32.0 371.149811 185.0 389.161407 12.0 431.172485 999.0 432.175293 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330066 PEPMASS=867.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Robustaside D (delta mass: 434.1127 Da; putative annotation: N/A; putative formula: C24H14N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330066 SCANS=8527 108.021301 17.0 109.029999 30.0 133.028793 72.0 135.045303 51.0 137.025604 11.0 161.023895 706.0 162.028305 26.0 179.035706 53.0 283.059998 36.0 311.056488 81.0 323.080292 58.0 431.097809 69.0 432.101501 22.0 433.1138 999.0 434.118408 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330067 PEPMASS=771.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 162.0551 Da; putative annotation: N/A; putative formula: H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3311:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330067 SCANS=8528 87.407204 14.0 110.261101 35.0 151.012405 42.0 190.022202 59.0 254.018997 78.0 255.027695 107.0 271.026001 33.0 271.052185 51.0 300.027496 953.0 301.038086 743.0 313.427185 53.0 463.094513 139.0 591.134216 23.0 609.146729 999.0 610.141724 139.0 771.230713 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330068 PEPMASS=706.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 414.1369 Da; putative annotation: N/A; putative formula: C28H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330068 SCANS=8529 83.013802 48.0 89.0243 830.0 101.0243 10.0 113.0243 22.0 119.034897 11.0 140.035294 42.0 142.050903 215.0 161.045502 13.0 179.055893 21.0 202.072205 86.0 221.066406 15.0 292.104095 58.0 413.130005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330069 PEPMASS=463.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 288.0998 Da; putative annotation: N/A; putative formula: C16H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330069 SCANS=8530 57.034199 22.0 58.184299 12.0 59.013599 142.0 65.448196 10.0 70.8881 11.0 71.013802 92.0 72.992996 21.0 74.008202 14.0 75.004097 12.0 75.008698 999.0 85.029404 278.0 87.008698 39.0 89.0242 34.0 92.061096 17.0 95.013802 106.0 97.071503 12.0 99.008698 120.0 101.0242 20.0 103.003502 78.0 112.170403 13.0 113.016296 31.0 113.024399 926.0 113.0326 24.0 115.003601 39.0 117.019402 71.0 129.019394 74.0 135.641495 14.0 157.014297 28.0 175.024399 223.0 187.472397 15.0 188.529999 15.0 258.736206 14.0 287.093994 67.0 287.125092 16.0 287.187714 16.0 293.776001 15.0 323.411987 14.0 342.565094 14.0 463.123688 145.0 463.18399 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330070 PEPMASS=527.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.2561 Da; putative annotation: N/A; putative formula: C20H38N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330070 SCANS=8531 57.034302 14.0 58.581402 13.0 58.586601 10.0 58.589802 49.0 59.013599 142.0 71.013702 100.0 72.992897 27.0 73.029297 11.0 75.008598 107.0 85.0242 16.0 85.029404 304.0 87.008499 47.0 89.0242 29.0 95.013702 92.0 99.008797 119.0 101.0243 13.0 103.003502 89.0 113.0243 999.0 115.003502 30.0 117.019302 77.0 129.019104 60.0 151.039597 15.0 152.047607 21.0 157.013901 38.0 165.055603 10.0 167.035202 16.0 175.024597 290.0 182.058502 86.0 193.0354 29.0 243.139297 60.0 260.14151 82.0 275.165314 294.0 287.130005 25.0 319.154785 381.0 335.151306 11.0 336.15741 57.0 350.174988 22.0 351.181213 302.0 397.09259 10.0 527.214478 208.0 527.286987 887.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330071 PEPMASS=401.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.2208 Da; putative annotation: N/A; putative formula: C12H26N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:3637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330071 SCANS=8532 57.234299 61.0 59.012798 71.0 61.512299 62.0 71.238403 59.0 73.039597 208.0 74.023598 294.0 79.730003 62.0 81.760201 79.0 85.028503 999.0 88.0392 83.0 109.028297 144.0 129.018295 105.0 129.102203 100.0 137.023499 311.0 147.029205 118.0 163.970306 78.0 181.013199 145.0 186.123901 225.0 191.018997 666.0 195.738007 66.0 196.930893 80.0 209.008698 496.0 209.029404 503.0 216.888 88.0 228.214706 65.0 232.842194 86.0 248.645798 61.0 251.037201 73.0 256.202301 188.0 300.193787 86.0 303.508301 122.0 313.223785 131.0 357.214294 839.0 401.239594 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330072 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 116.0262 Da; putative annotation: N/A; putative formula: C8H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:3650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330072 SCANS=8533 52.18 31.0 55.018101 34.0 57.033798 46.0 58.005299 109.0 59.013199 496.0 71.013397 570.0 72.992798 172.0 85.029297 153.0 87.008499 85.0 89.0242 605.0 89.340302 27.0 95.013802 49.0 101.024399 280.0 108.908302 31.0 109.0299 34.0 113.024498 201.0 116.063301 36.0 119.035202 187.0 121.065598 38.0 123.081703 49.0 133.029297 246.0 134.037399 64.0 135.034897 52.0 135.045197 999.0 137.024597 41.0 148.052399 29.0 149.024796 45.0 149.060806 195.0 151.040497 45.0 161.024506 966.0 161.0383 51.0 171.117096 54.0 177.055695 318.0 179.034698 453.0 189.128494 50.0 214.425598 31.0 221.045502 158.0 251.0569 98.0 277.10791 62.0 281.066315 143.0 295.103088 757.0 313.092285 55.0 339.993896 30.0 341.088989 38.0 355.103607 73.0 447.244385 30.0 457.130707 764.0 457.174988 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330073 PEPMASS=534.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 355.1428 Da; putative annotation: N/A; putative formula: C21H25NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D11:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330073 SCANS=8534 57.238201 47.0 59.0131 255.0 63.935101 49.0 67.240303 54.0 70.652603 54.0 71.013298 366.0 71.264 66.0 89.0242 999.0 101.0242 424.0 102.668503 50.0 113.024803 271.0 119.035103 389.0 120.512901 54.0 129.963501 55.0 131.035004 65.0 143.034897 118.0 149.046204 68.0 161.045898 116.0 179.056503 381.0 248.316605 62.0 293.119293 221.0 315.12439 109.0 343.215393 62.0 367.279388 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330074 PEPMASS=584.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 440.0045 Da; putative annotation: N/A; putative formula: C38O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330074 SCANS=8535 65.997704 31.0 65.997902 55.0 65.998199 72.0 65.998398 57.0 65.998703 34.0 72.044998 12.0 72.045303 15.0 73.029297 16.0 73.029602 12.0 78.957901 29.0 78.958199 87.0 78.958603 153.0 78.9589 206.0 78.959198 167.0 78.959602 99.0 78.9599 35.0 88.039497 25.0 88.039902 45.0 88.040298 62.0 88.040703 52.0 88.0411 31.0 102.034302 15.0 102.034798 21.0 102.035301 17.0 116.050003 18.0 116.050598 21.0 116.051201 14.0 144.040207 15.0 144.041 23.0 144.041794 30.0 144.042603 93.0 144.043396 321.0 144.044296 651.0 144.045105 999.0 144.045898 983.0 144.046707 630.0 144.047501 301.0 144.048401 86.0 144.049194 27.0 144.050003 21.0 144.050797 12.0 159.032394 14.0 188.031204 14.0 188.032394 50.0 188.033707 100.0 188.034897 153.0 188.036102 148.0 188.037292 94.0 188.038498 45.0 188.039795 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330075 PEPMASS=544.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.018 Da; putative annotation: N/A; putative formula: C16H11N5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330075 SCANS=8536 50.415401 29.0 50.957901 25.0 54.0896 24.0 56.106701 25.0 69.182198 26.0 71.014297 59.0 75.0093 870.0 76.943001 29.0 79.329697 26.0 85.030197 547.0 87.009399 43.0 89.025101 32.0 92.1213 28.0 95.014603 217.0 99.009598 195.0 103.004501 44.0 108.011803 26.0 110.660599 28.0 113.021202 51.0 113.025398 999.0 117.020401 58.0 129.020401 40.0 134.395294 25.0 147.162003 28.0 169.648804 31.0 175.026505 302.0 218.626907 27.0 228.0242 50.0 256.019409 38.0 266.017609 42.0 281.605804 26.0 291.996704 492.0 370.949005 27.0 410.484711 30.0 468.030701 336.0 543.283325 429.0 544.047974 404.0 544.288086 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330076 PEPMASS=361.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330076 SCANS=8537 55.017502 32.0 73.028099 19.0 107.048798 13.0 109.064499 155.0 135.080399 14.0 137.095901 11.0 149.0961 181.0 152.046799 21.0 161.0961 73.0 163.075394 19.0 163.111801 32.0 173.132202 11.0 175.112 18.0 189.127701 35.0 193.122696 13.0 199.111893 14.0 202.099197 17.0 217.122894 376.0 249.149399 268.0 261.11319 76.0 293.139404 999.0 301.105591 10.0 315.121307 10.0 361.127014 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330077 PEPMASS=353.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 184.0709 Da; putative annotation: N/A; putative formula: C5H8N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330077 SCANS=8538 71.048698 59.0 81.069397 11.0 83.048599 12.0 99.004799 11.0 107.048599 12.0 108.020302 12.0 109.028 26.0 111.007301 47.0 115.074997 304.0 123.0438 21.0 125.059402 440.0 127.038696 24.0 137.059494 14.0 148.955505 11.0 151.038895 65.0 155.070099 48.0 169.049606 999.0 213.076294 116.0 285.134186 118.0 353.121704 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330078 PEPMASS=871.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 447.2359 Da; putative annotation: N/A; putative formula: C25H38NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:5521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330078 SCANS=8539 56.913799 11.0 78.2528 10.0 78.959297 25.0 140.012604 23.0 152.996506 16.0 196.037704 107.0 214.048599 20.0 227.171204 10.0 227.179901 15.0 227.201599 999.0 253.216202 13.0 265.196014 10.0 287.097595 16.0 424.172913 13.0 424.246796 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330079 PEPMASS=329.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 119.9847 Da; putative annotation: N/A; putative formula: C6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330079 SCANS=8540 59.0131 11.0 81.034103 12.0 123.045197 40.0 125.024399 59.0 137.060806 32.0 165.055801 23.0 167.035004 213.0 167.071304 69.0 179.035202 23.0 209.045502 898.0 221.0457 15.0 239.056107 173.0 270.988495 19.0 283.995911 16.0 285.004089 54.0 286.011688 31.0 298.983185 188.0 311.076996 11.0 312.999115 99.0 314.006714 261.0 329.030212 999.0 329.087891 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330080 PEPMASS=281.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330080 SCANS=8541 59.012501 70.0 66.466202 34.0 69.7444 174.0 71.4701 36.0 73.039398 99.0 73.1614 33.0 96.7789 65.0 107.0364 331.0 110.023499 43.0 113.024597 40.0 122.059799 999.0 122.068802 40.0 132.093903 42.0 152.070602 482.0 180.065308 61.0 184.323593 37.0 206.045197 55.0 207.113693 59.0 227.669006 35.0 237.087799 89.0 237.125107 66.0 253.454895 40.0 281.088104 81.0 281.114685 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330081 PEPMASS=593.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 282.0004 Da; putative annotation: N/A; putative formula: C8H16N2O-1P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330081 SCANS=8542 51.208801 84.0 51.318298 92.0 51.5303 100.0 51.579899 87.0 53.770401 90.0 59.0131 156.0 59.4543 101.0 63.0844 100.0 63.412899 107.0 64.327599 107.0 68.9468 94.0 71.013298 97.0 83.049797 343.0 85.674797 94.0 88.207001 106.0 112.985603 210.0 121.029404 339.0 121.862701 113.0 122.273697 112.0 135.044998 158.0 139.197906 108.0 144.905396 98.0 147.2892 99.0 148.791306 110.0 151.003799 136.0 161.024399 121.0 169.014404 178.0 177.544205 104.0 189.0923 274.0 190.038803 126.0 190.171204 111.0 203.273499 105.0 204.819397 110.0 205.087097 278.0 271.024506 192.0 285.040985 130.0 300.027313 999.0 300.997986 126.0 301.032501 320.0 311.129486 258.0 312.132202 207.0 431.970215 112.0 500.948608 146.0 548.195618 111.0 551.367126 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330082 PEPMASS=889.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4R)-4-[[(2S,3aS,4S)-4-Hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 445.1751 Da; putative annotation: N/A; putative formula: C24H23N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8199:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330082 SCANS=8543 132.045593 30.0 145.040298 128.0 160.048599 18.0 171.055405 18.0 172.052002 12.0 184.039795 11.0 186.066605 73.0 188.082504 122.0 198.066803 23.0 199.053207 15.0 201.065994 30.0 211.089005 15.0 213.052795 68.0 214.061798 68.0 225.058899 29.0 226.063507 31.0 227.069199 37.0 240.077698 92.0 241.080505 15.0 242.093002 553.0 243.0961 31.0 373.132507 11.0 442.151886 127.0 443.155914 51.0 444.16861 999.0 445.171692 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330083 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 198.1257 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330083 SCANS=8544 57.621799 89.0 59.013401 999.0 71.013199 847.0 71.504303 90.0 75.0084 127.0 80.108299 98.0 85.029602 174.0 87.008301 125.0 89.0242 550.0 94.320602 102.0 96.959702 113.0 97.029404 122.0 101.024399 540.0 113.024597 229.0 119.034897 187.0 121.029297 112.0 123.008301 127.0 139.004303 128.0 153.019897 122.0 161.046402 235.0 164.3591 108.0 165.0569 141.0 186.722397 130.0 208.657898 131.0 306.992615 110.0 315.656311 110.0 331.175415 447.0 347.111511 186.0 377.174896 205.0 377.216614 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330084 PEPMASS=416.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fluxapyroxad (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330084 SCANS=8545 75.999702 11.0 91.030403 394.0 111.036201 11.0 125.097298 11.0 131.042496 264.0 175.033798 87.0 220.038696 26.0 248.033997 356.0 291.062012 31.0 380.082306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330085 PEPMASS=502.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 353.147 Da; putative annotation: N/A; putative formula: C17H23NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B6:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330085 SCANS=8546 50.489201 115.0 53.868 107.0 59.0131 464.0 59.0695 107.0 71.013298 567.0 74.7547 120.0 76.258598 121.0 87.522903 143.0 89.024101 999.0 101.024101 182.0 113.0242 246.0 125.024399 279.0 130.390793 128.0 131.035004 168.0 149.045395 206.0 157.525696 151.0 164.361404 162.0 165.0914 168.0 184.1026 145.0 217.951904 177.0 233.0672 177.0 293.087585 452.0 435.834015 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330086 PEPMASS=518.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 223.0689 Da; putative annotation: N/A; putative formula: C7H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B2:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330086 SCANS=8547 59.0131 205.0 71.013603 105.0 83.049698 196.0 84.784698 93.0 85.886703 93.0 89.0242 437.0 92.295303 106.0 98.089203 115.0 189.092407 717.0 243.065506 104.0 247.690704 98.0 282.966888 102.0 295.133514 999.0 349.112213 105.0 349.919006 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330087 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 172.0738 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D2:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330087 SCANS=8548 58.814899 99.0 59.013199 256.0 68.990196 80.0 71.013199 127.0 84.616203 88.0 85.007599 181.0 85.029404 104.0 85.065804 123.0 101.024498 146.0 108.021797 316.0 109.029503 479.0 112.068001 96.0 113.0242 106.0 113.060997 303.0 115.039902 212.0 133.029099 114.0 152.011597 999.0 153.019302 593.0 157.050293 99.0 159.102905 835.0 163.053207 143.0 167.035294 427.0 171.102798 208.0 177.733597 95.0 273.046997 230.0 315.073486 253.0 327.145599 211.0 357.081909 662.0 459.185486 211.0 487.146088 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330088 PEPMASS=505.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.2811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330088 SCANS=8549 59.012501 467.0 71.012398 24.0 78.957703 12.0 89.022903 138.0 94.923698 224.0 101.023003 67.0 113.022797 55.0 116.971199 99.0 118.9683 54.0 119.033699 78.0 141.015305 12.0 143.034103 20.0 161.044098 63.0 176.927307 20.0 177.091507 64.0 178.568207 10.0 179.054794 233.0 198.975296 10.0 212.998596 22.0 221.084106 13.0 242.175903 46.0 255.231995 37.0 258.930389 66.0 277.218414 17.0 279.2323 40.0 281.247986 254.0 283.974304 11.0 284.267303 10.0 299.105286 42.0 303.232208 12.0 341.10849 999.0 341.126312 15.0 341.203888 11.0 341.221893 45.0 363.091492 78.0 384.397705 10.0 407.082397 15.0 423.110107 18.0 445.092987 13.0 445.369202 55.0 471.66391 11.0 505.498505 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330089 PEPMASS=378.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000792:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330089 SCANS=8550 59.0112 14.0 59.012901 80.0 61.9874 20.0 66.1996 41.0 71.013 22.0 89.023697 97.0 90.026802 18.0 101.023499 10.0 113.023399 24.0 114.054398 37.0 116.070801 20.0 119.033501 48.0 121.028 30.0 143.034103 20.0 161.044403 34.0 162.048904 18.0 179.055099 198.0 180.058304 76.0 199.019302 28.0 215.032303 92.0 216.036194 109.0 217.0289 157.0 255.233902 18.0 256.236694 33.0 282.252808 19.0 284.267303 18.0 303.232086 39.0 331.264008 20.0 341.108398 815.0 342.111511 999.0 343.112915 78.0 378.089294 459.0 378.301788 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330090 PEPMASS=593.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 132.041 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-76_NEG:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330090 SCANS=8551 187.098907 10.0 299.163086 68.0 405.174286 65.0 423.18689 305.0 431.227295 59.0 443.204193 10.0 460.202606 32.0 461.216309 999.0 503.230286 13.0 547.28833 16.0 557.372925 17.0 575.262207 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330091 PEPMASS=317.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 168.0199 Da; putative annotation: N/A; putative formula: C5H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330091 SCANS=8552 54.480999 27.0 58.900902 29.0 59.012402 160.0 60.627499 30.0 61.572701 28.0 64.040497 30.0 66.068001 29.0 66.825302 31.0 68.090202 31.0 71.012398 317.0 83.049301 70.0 85.028297 373.0 87.0075 212.0 89.023201 647.0 99.007599 38.0 101.023201 412.0 109.028198 57.0 109.715202 31.0 113.0233 693.0 113.034599 409.0 124.006203 880.0 127.039101 291.0 131.033798 999.0 140.012802 35.0 145.049805 194.0 149.044907 545.0 156.990906 35.0 159.076599 198.0 168.192902 37.0 171.076706 329.0 177.254593 33.0 185.056503 218.0 210.273407 33.0 233.113907 132.0 243.099304 176.0 247.557907 33.0 271.060608 123.0 279.402802 34.0 317.065308 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330092 PEPMASS=497.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 172.0058 Da; putative annotation: N/A; putative formula: C4H4N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:5278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330092 SCANS=8553 63.573799 17.0 71.710899 17.0 76.470001 17.0 78.959297 49.0 111.689697 17.0 119.050598 17.0 170.005096 19.0 172.730499 17.0 182.991196 27.0 183.011505 539.0 184.020798 36.0 197.028305 24.0 325.182892 999.0 326.185791 26.0 346.138489 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330093 PEPMASS=262.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 67.9526 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:PPL_Blank_2_neg:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330093 SCANS=8554 127.025803 16.0 167.003204 25.0 169.018097 26.0 194.987503 999.0 218.976395 18.0 262.949585 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330094 PEPMASS=810.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenylosuccinic acid (delta mass: 348.0362 Da; putative annotation: N/A; putative formula: C9H16O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:3387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330094 SCANS=8555 96.968002 42.0 250.065094 23.0 266.083893 23.0 346.058411 26.0 364.104706 41.0 444.057098 30.0 462.071594 999.0 810.093811 20.0 810.132629 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330095 PEPMASS=1109.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 752.5496 Da; putative annotation: N/A; putative formula: C49H72N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330095 SCANS=8556 179.106094 87.0 196.077103 57.0 197.035706 61.0 203.3479 54.0 313.218689 117.0 339.19809 172.0 357.209503 999.0 995.504883 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330096 PEPMASS=781.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.3128 Da; putative annotation: N/A; putative formula: C35H46N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330096 SCANS=8557 59.012299 161.0 66.396896 83.0 71.0121 143.0 75.007004 191.0 77.429199 99.0 85.028 388.0 91.900803 251.0 92.258003 103.0 95.012497 128.0 99.007301 224.0 112.983902 426.0 113.022797 999.0 121.429497 105.0 135.043793 248.0 158.940002 118.0 175.024002 203.0 211.602005 113.0 275.03479 115.0 382.484406 120.0 533.727905 134.0 577.37439 705.0 645.361023 309.0 779.708923 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330097 PEPMASS=315.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 145.0123 Da; putative annotation: N/A; putative formula: C3H3N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_83:scan:29622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330097 SCANS=8558 170.028702 999.0 173.998199 628.0 199.028107 999.0 199.1828 296.0 214.0168 355.0 227.057999 111.0 271.045898 580.0 271.051086 126.0 271.894012 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330098 PEPMASS=579.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 382.1894 Da; putative annotation: N/A; putative formula: C22H26N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330098 SCANS=8559 106.005501 33.0 109.041397 51.0 121.029999 171.0 123.007896 36.0 127.0513 476.0 138.029694 53.0 153.055496 189.0 167.001602 26.0 167.036301 26.0 179.045303 74.0 181.051407 76.0 182.020706 171.0 197.045105 999.0 207.077393 354.0 209.117004 57.0 220.103302 29.0 224.104294 30.0 238.089096 31.0 239.085403 44.0 264.1008 254.0 270.957489 26.0 281.06311 47.0 283.062805 31.0 299.12439 32.0 314.216309 35.0 315.101288 42.0 325.114594 29.0 332.101593 29.0 335.134491 308.0 379.087708 31.0 380.935211 62.0 381.178101 106.0 397.13089 32.0 397.168304 79.0 401.144104 32.0 415.163788 40.0 481.182404 26.0 489.168701 27.0 489.197113 63.0 533.057922 37.0 533.259583 27.0 535.150024 37.0 543.092285 43.0 561.155273 28.0 561.191223 28.0 579.095825 38.0 579.154175 202.0 579.196472 214.0 579.251221 254.0 579.282715 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330099 PEPMASS=301.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C6H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330099 SCANS=8560 55.4342 62.0 57.0345 308.0 65.003304 303.0 65.020897 65.0 73.344398 62.0 78.959099 458.0 81.0345 150.0 83.013901 663.0 83.2369 77.0 83.511803 72.0 86.643997 70.0 91.459198 82.0 96.969704 131.0 107.013603 372.0 107.7117 76.0 124.921097 67.0 125.024498 999.0 125.039803 97.0 136.9245 77.0 140.091095 67.0 148.4375 76.0 151.003693 882.0 169.014099 224.0 186.178207 77.0 186.938995 83.0 238.638596 93.0 298.603485 85.0 301.057587 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330100 PEPMASS=185.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305260 Norharman (delta mass: 18.0927 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_2_neg:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330100 SCANS=8561 59.302399 16.0 71.185204 23.0 79.121201 29.0 83.099701 58.0 85.1353 15.0 87.0718 34.0 96.157204 16.0 97.087303 103.0 99.129799 28.0 101.130898 17.0 103.182999 17.0 104.176598 30.0 111.129501 25.0 112.183899 13.0 113.1008 36.0 115.026497 29.0 123.023499 51.0 125.055801 102.0 127.054604 18.0 128.112595 24.0 138.1082 12.0 139.0327 86.0 140.060196 355.0 141.045303 999.0 141.937302 29.0 148.942703 13.0 152.073105 12.0 153.055801 12.0 155.216202 11.0 157.1436 33.0 161.244003 13.0 162.118896 13.0 166.046906 72.0 167.051605 685.0 168.005798 24.0 170.141907 16.0 176.340195 13.0 185.133301 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330101 PEPMASS=462.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 121.0196 Da; putative annotation: N/A; putative formula: C3H7NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CBQ_CY:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330101 SCANS=8562 52.688702 25.0 59.012699 34.0 71.012901 53.0 80.887604 28.0 89.0233 123.0 101.0233 44.0 113.023201 29.0 119.034302 45.0 120.004303 18.0 120.011398 999.0 179.055801 86.0 194.3172 29.0 224.210098 49.0 318.928894 37.0 341.109009 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330102 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_504:scan:2354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330102 SCANS=8563 50.376801 13.0 54.108501 13.0 63.809502 14.0 86.024597 86.0 100.040497 199.0 103.920403 55.0 119.392998 15.0 122.037399 31.0 135.045303 276.0 137.023102 16.0 137.061493 18.0 149.061203 31.0 153.673996 16.0 161.061005 20.0 163.020203 14.0 163.064194 30.0 167.780304 16.0 176.072403 30.0 178.087601 999.0 222.077499 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330103 PEPMASS=260.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of protocatechuic acid - 40.0 eV (delta mass: 107.004 Da; putative annotation: N/A; putative formula: C2H5NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330103 SCANS=8564 65.002403 12.0 79.956802 196.0 80.0261 62.0 81.033997 31.0 89.0392 29.0 91.018303 50.0 96.959801 214.0 107.037598 127.0 108.021599 704.0 108.045403 435.0 109.029404 695.0 109.049004 32.0 118.030197 36.0 134.037292 45.0 135.045303 118.0 137.060699 54.0 152.011505 474.0 153.019302 256.0 179.034897 119.0 180.066498 138.0 181.050598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330104 PEPMASS=506.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 346.1924 Da; putative annotation: N/A; putative formula: C18H27N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330104 SCANS=8565 59.016399 86.0 61.981899 86.0 78.924004 86.0 80.910301 73.0 88.001999 73.0 96.964302 73.0 100.006104 73.0 123.081497 73.0 124.079903 73.0 139.034698 73.0 143.107605 73.0 153.014603 73.0 160.036896 257.0 165.059204 73.0 165.887207 73.0 166.032104 73.0 168.995193 73.0 177.009903 73.0 179.946396 73.0 180.820404 73.0 195.003098 73.0 205.015793 73.0 206.023193 73.0 210.073395 73.0 211.710297 73.0 222.081406 86.0 226.118698 73.0 227.199905 73.0 233.917603 73.0 237.018799 73.0 255.164902 73.0 262.121796 73.0 270.056091 73.0 270.238586 73.0 276.103699 73.0 277.101807 73.0 280.224396 73.0 281.243988 171.0 345.088989 86.0 444.169495 86.0 462.248901 999.0 463.119598 86.0 471.1203 86.0 471.339996 171.0 479.303406 73.0 488.115692 86.0 504.673187 73.0 505.949493 86.0 506.088593 171.0 506.243591 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330105 PEPMASS=246.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 88.0172 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330105 SCANS=8566 94.071899 11.0 116.051102 91.0 128.051193 12.0 130.066696 15.0 158.061905 999.0 246.0784 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330106 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 50.0367 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330106 SCANS=8567 55.913101 69.0 58.995499 73.0 61.195999 66.0 65.435699 65.0 66.988899 64.0 70.578003 73.0 71.0131 102.0 80.1689 79.0 81.034302 93.0 86.121597 81.0 86.185204 87.0 93.034203 247.0 99.008598 90.0 109.029404 297.0 111.045197 224.0 113.0242 96.0 116.201897 69.0 125.0242 109.0 125.9683 68.0 127.0401 630.0 137.024399 112.0 137.924393 73.0 143.034698 203.0 150.915497 327.0 153.019302 240.0 161.045502 303.0 162.1436 80.0 168.925995 208.0 169.014297 131.0 171.0298 999.0 172.032501 133.0 173.045395 670.0 191.293594 91.0 193.071396 83.0 208.485306 84.0 212.915802 186.0 231.399704 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330107 PEPMASS=315.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carprofen (delta mass: 42.9954 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330107 SCANS=8568 51.132999 23.0 56.6087 29.0 75.008598 33.0 77.025299 28.0 124.350899 28.0 137.566299 26.0 149.343597 55.0 165.838104 28.0 172.020096 44.0 173.023407 34.0 173.999207 73.0 184.019196 30.0 199.030807 98.0 200.034103 197.0 215.098801 27.0 219.948395 27.0 227.063004 42.0 228.065506 275.0 229.041901 38.0 230.044495 93.0 271.052185 105.0 272.055603 999.0 290.066406 198.0 291.008789 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330108 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 100.0888 Da; putative annotation: N/A; putative formula: C6H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330108 SCANS=8569 55.018799 34.0 57.034401 573.0 57.0369 20.0 73.029297 37.0 83.013702 58.0 99.008499 12.0 99.081398 15.0 99.925598 11.0 101.0242 999.0 113.097099 10.0 139.112701 30.0 157.122894 11.0 173.4767 12.0 201.113907 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330109 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 50.4494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S002:scan:11176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330109 SCANS=8570 121.030403 106.0 122.6651 120.0 123.045403 999.0 124.049896 81.0 150.027405 88.0 151.039505 768.0 152.044098 119.0 165.054398 323.0 166.064697 445.0 167.067993 62.0 181.085403 97.0 216.126205 176.0 217.014008 71.0 218.016296 142.0 218.996201 476.0 219.0793 142.0 219.115906 266.0 219.129501 71.0 219.996201 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330110 PEPMASS=669.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 129.0496 Da; putative annotation: N/A; putative formula: C3H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11172018-2:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330110 SCANS=8571 78.961899 146.0 79.391502 49.0 88.718102 49.0 96.974098 49.0 99.130997 49.0 103.5504 49.0 109.504601 49.0 110.177803 49.0 120.968201 49.0 127.088097 49.0 129.045105 49.0 134.041306 244.0 136.693802 49.0 137.480606 49.0 138.992599 49.0 146.919693 49.0 158.927902 195.0 159.749405 49.0 161.163803 49.0 168.584305 49.0 174.435394 49.0 174.982101 97.0 192.987396 97.0 194.451202 49.0 195.628204 49.0 207.046494 49.0 211.016205 49.0 214.029007 49.0 217.791794 49.0 225.669998 49.0 235.721207 49.0 243.956406 49.0 251.219696 49.0 254.938599 49.0 272.965088 146.0 277.63559 49.0 280.158112 49.0 281.947296 49.0 302.767395 49.0 305.196594 49.0 312.048706 49.0 322.088104 49.0 323.64801 49.0 328.056488 292.0 330.646606 49.0 346.062195 97.0 408.013702 146.0 426.021393 97.0 540.056091 999.0 669.102173 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330111 PEPMASS=637.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 440.1892 Da; putative annotation: N/A; putative formula: C18H32O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330111 SCANS=8572 95.013901 11.0 123.008797 163.0 138.032303 584.0 138.038406 13.0 138.041901 11.0 153.055801 254.0 166.998703 79.0 182.022095 612.0 182.031296 13.0 197.045502 999.0 197.055893 19.0 197.061707 14.0 197.066498 10.0 202.078796 61.0 202.095901 14.0 359.098511 595.0 439.161194 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330112 PEPMASS=685.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 536.1748 Da; putative annotation: N/A; putative formula: C25H33N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097163_n:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330112 SCANS=8573 50.424 342.0 59.012402 516.0 59.088402 353.0 67.313698 371.0 71.0121 515.0 71.187302 377.0 78.039597 344.0 89.022903 856.0 90.990196 367.0 97.027702 429.0 100.111504 385.0 100.153099 374.0 101.022697 618.0 104.702301 371.0 113.023102 791.0 119.033401 502.0 123.188698 381.0 125.022903 698.0 129.447296 455.0 131.033707 943.0 143.033905 686.0 172.873199 438.0 191.055298 999.0 297.795105 399.0 326.535706 439.0 369.264587 515.0 630.00238 509.0 674.815308 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330113 PEPMASS=409.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 230.1149 Da; putative annotation: N/A; putative formula: C11H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330113 SCANS=8574 55.021801 16.0 57.0373 20.0 59.016602 190.0 59.051498 31.0 71.015404 230.0 73.030502 97.0 83.015503 36.0 85.030602 78.0 88.750198 19.0 89.025597 611.0 89.1054 11.0 95.014397 20.0 97.032501 13.0 99.011299 45.0 101.024597 441.0 101.127998 12.0 107.037697 34.0 113.024597 281.0 115.040703 13.0 119.035202 482.0 125.0233 56.0 127.038696 13.0 129.022095 10.0 131.034698 131.0 143.035507 103.0 149.046005 70.0 159.030304 129.0 160.547501 15.0 161.044907 514.0 179.055496 999.0 180.057907 21.0 203.050995 23.0 220.368301 20.0 221.066696 538.0 245.074493 33.0 247.115906 140.0 251.082108 14.0 259.108093 14.0 263.0849 36.0 281.087799 54.0 409.172302 729.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330114 PEPMASS=410.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val-Leu (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330114 SCANS=8575 73.039398 24.0 74.0233 25.0 79.9561 17.0 80.963799 27.0 88.039101 11.0 95.974998 95.0 96.958801 47.0 96.968201 14.0 107.975304 15.0 112.039101 24.0 114.054703 27.0 115.086197 11.0 116.070602 28.0 125.0709 11.0 126.055 29.0 127.050201 34.0 127.085999 37.0 128.034698 12.0 129.102402 26.0 130.086304 999.0 141.065903 23.0 143.118195 48.0 150.022293 20.0 155.081802 142.0 169.097702 14.0 185.165207 204.0 190.0177 15.0 199.107895 33.0 227.139694 11.0 229.156097 24.0 235.039795 14.0 242.187393 277.0 286.177307 693.0 330.203613 396.0 366.135101 25.0 410.161499 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330115 PEPMASS=971.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 778.3768 Da; putative annotation: N/A; putative formula: C53H50N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330115 SCANS=8576 71.012497 214.0 72.991699 805.0 73.028099 88.0 75.007301 104.0 77.349098 11.0 85.023003 22.0 85.028099 372.0 87.007103 15.0 89.017601 18.0 89.022903 213.0 91.799202 83.0 95.012703 82.0 99.007202 43.0 101.023003 200.0 102.995598 19.0 103.002296 316.0 103.038597 15.0 109.028 16.0 113.014999 26.0 113.023003 999.0 114.026299 19.0 115.002403 12.0 121.749702 13.0 129.017899 47.0 130.988907 15.0 130.997101 70.0 131.0336 133.0 133.012894 71.0 133.027893 14.0 135.043793 156.0 137.022507 15.0 149.007401 16.0 151.038498 14.0 157.013306 50.0 161.023102 100.0 162.026794 18.0 163.0233 38.0 175.024002 115.0 175.038101 25.0 179.034195 60.0 193.016495 31.0 193.034393 699.0 197.044998 43.0 283.862915 13.0 285.040588 67.0 286.044098 23.0 300.553314 14.0 588.544312 15.0 839.409302 27.0 919.618103 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330116 PEPMASS=341.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330116 SCANS=8577 51.176201 15.0 53.208302 14.0 58.5448 12.0 68.9944 17.0 75.327599 14.0 105.353996 12.0 109.028297 22.0 123.0438 54.0 135.044006 74.0 147.044098 124.0 147.376495 14.0 149.059494 125.0 163.075394 171.0 165.090897 510.0 177.091293 116.0 189.090805 28.0 191.068802 22.0 192.987701 20.0 216.988907 30.0 230.089493 15.0 236.994705 19.0 238.821304 17.0 254.986099 66.0 280.980286 21.0 295.133698 15.0 298.084686 16.0 298.122192 15.0 311.092285 39.0 313.144196 999.0 323.128296 20.0 326.115601 291.0 341.138092 91.0 341.17569 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330117 PEPMASS=811.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 632.215 Da; putative annotation: N/A; putative formula: C31H33N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330117 SCANS=8578 57.464699 43.0 58.026699 42.0 59.012402 464.0 59.698002 34.0 65.279701 44.0 65.305397 49.0 65.381104 51.0 67.909401 36.0 71.012497 575.0 73.028 73.0 74.988098 37.0 76.174202 39.0 81.876801 38.0 85.027901 192.0 87.007301 170.0 89.023003 999.0 91.797501 80.0 91.802803 96.0 97.028198 51.0 99.007401 94.0 101.023003 496.0 102.035896 48.0 113.023102 545.0 116.927399 68.0 119.033699 255.0 120.716103 41.0 121.6147 46.0 121.676903 60.0 121.7425 48.0 125.023201 147.0 125.803497 43.0 131.033798 154.0 143.033707 95.0 147.022903 42.0 147.1315 41.0 149.044403 134.0 161.044296 152.0 179.054596 263.0 189.431396 43.0 191.055099 79.0 193.069794 61.0 210.299896 41.0 221.066193 213.0 229.944702 44.0 316.454315 43.0 353.107605 48.0 588.40033 52.0 670.111694 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330118 PEPMASS=412.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-3-(2-methoxyphenyl)coumarin (delta mass: 145.9302 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330118 SCANS=8579 51.507401 13.0 64.830498 16.0 66.283897 15.0 74.7313 15.0 75.643204 15.0 87.042198 14.0 106.358704 15.0 106.430496 15.0 117.169197 13.0 132.021805 39.0 219.440201 13.0 223.039993 80.0 224.048203 35.0 241.752106 14.0 251.034607 75.0 252.042801 999.0 266.948608 12.0 267.066315 322.0 278.263092 14.0 329.989197 14.0 362.464203 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330119 PEPMASS=711.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 370.1097 Da; putative annotation: N/A; putative formula: C18H26O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330119 SCANS=8580 77.5271 16.0 83.013298 33.0 85.029099 74.0 87.0084 78.0 89.024002 458.0 95.013702 31.0 97.029404 37.0 99.008598 18.0 101.0242 449.0 113.024399 597.0 119.035103 223.0 125.024696 94.0 129.019302 21.0 131.035294 114.0 131.801407 18.0 143.035507 210.0 149.045898 22.0 161.0457 515.0 161.057999 30.0 178.690399 17.0 179.056305 999.0 203.056595 25.0 221.066803 606.0 233.066299 20.0 241.946899 19.0 249.062805 123.0 263.076813 292.0 323.098297 312.0 326.01889 21.0 341.109314 320.0 383.119904 743.0 398.389709 20.0 407.122986 23.0 443.141693 104.0 459.708313 26.0 485.150513 158.0 545.172607 148.0 665.215576 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330120 PEPMASS=294.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 133.0528 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330120 SCANS=8581 59.0131 26.0 71.013397 384.0 73.029099 110.0 83.013496 37.0 85.029198 120.0 87.008904 14.0 89.0243 29.0 95.013802 25.0 97.029297 16.0 99.008904 69.0 101.024399 270.0 113.024498 237.0 125.0243 14.0 131.037094 28.0 143.035004 58.0 159.029999 91.0 161.0457 999.0 175.0401 13.0 188.056595 20.0 294.183014 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330121 PEPMASS=456.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 115.0606 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_13_EMR_04_N-8_PC_Hilic_neg-EMR_04_N-8_PC:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330121 SCANS=8582 59.013 15.0 89.022797 146.0 114.055496 62.0 119.033699 126.0 161.043701 74.0 161.888794 98.0 172.957001 127.0 179.055099 142.0 202.119705 55.0 203.099304 55.0 232.924805 59.0 341.095215 36.0 341.11261 999.0 395.844299 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330122 PEPMASS=457.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 282.0875 Da; putative annotation: N/A; putative formula: C11H23O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330122 SCANS=8583 51.208099 24.0 54.450298 31.0 59.013199 100.0 63.613201 33.0 65.030098 28.0 69.034203 83.0 71.013397 133.0 72.9925 93.0 73.618103 28.0 75.008202 43.0 75.703003 30.0 84.890602 31.0 85.029404 46.0 87.0084 232.0 95.013298 58.0 97.029198 76.0 99.008499 117.0 109.029602 74.0 111.008904 92.0 113.024597 181.0 115.003899 650.0 117.648499 31.0 123.008301 38.0 125.0243 238.0 139.003098 41.0 140.459305 33.0 151.039703 57.0 152.182495 30.0 161.024506 52.0 167.034698 39.0 169.013794 67.0 175.024796 999.0 179.035202 47.0 183.030396 55.0 207.028793 52.0 211.836899 30.0 303.110809 40.0 361.115509 63.0 421.134796 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330123 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 72.0566 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330123 SCANS=8584 51.242802 24.0 57.030399 39.0 57.033298 933.0 63.773399 30.0 66.030098 59.0 66.0336 999.0 68.012901 27.0 69.033203 36.0 73.027603 32.0 73.973801 26.0 91.802101 30.0 97.028198 163.0 98.716003 26.0 101.818298 28.0 108.044197 199.0 110.0233 366.0 120.044098 47.0 122.059799 94.0 136.040298 36.0 138.018799 247.0 138.054703 371.0 138.0634 111.0 161.249695 29.0 163.998093 210.0 164.070602 130.0 180.012695 30.0 181.992203 39.0 182.008896 103.0 182.044693 64.0 182.080902 673.0 182.116592 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330124 PEPMASS=289.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 136.0162 Da; putative annotation: Phloroglucinocarboxaldehyde; putative formula: C7H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330124 SCANS=8585 83.013603 59.0 107.013702 13.0 109.029503 31.0 125.0243 38.0 151.003998 93.0 153.019806 999.0 204.990097 19.0 215.128098 29.0 228.990005 14.0 248.996201 11.0 289.072388 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330125 PEPMASS=547.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 398.1568 Da; putative annotation: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol; putative formula: C19H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:9992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330125 SCANS=8586 53.126099 70.0 57.217602 66.0 59.013199 460.0 60.206299 72.0 60.931801 66.0 66.6604 68.0 71.013298 517.0 75.008598 97.0 89.024101 999.0 91.912804 171.0 101.0242 228.0 101.0606 673.0 102.033897 82.0 112.985703 124.0 113.0242 139.0 119.034798 124.0 125.024399 281.0 128.171494 71.0 131.035095 196.0 146.961105 92.0 149.045395 213.0 169.014206 241.0 172.220398 90.0 180.566101 90.0 227.358704 89.0 229.164505 80.0 230.876099 81.0 293.087708 359.0 299.275208 93.0 329.118408 95.0 381.52359 85.0 388.853912 90.0 411.780212 106.0 460.344696 81.0 541.316711 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330126 PEPMASS=381.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 232.132 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:7645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330126 SCANS=8587 58.024399 92.0 59.012798 469.0 61.987301 321.0 71.012802 313.0 85.028198 113.0 89.023598 440.0 91.028999 98.0 101.023399 139.0 101.237396 90.0 110.356003 83.0 113.023201 128.0 118.630096 81.0 130.086395 105.0 131.033905 114.0 131.895706 87.0 149.044693 96.0 163.060593 480.0 167.9935 83.0 180.544296 89.0 203.067596 117.0 214.837997 102.0 221.650894 115.0 221.672607 97.0 231.068207 107.0 249.134506 999.0 381.185394 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330127 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 262.1418 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:8192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330127 SCANS=8588 51.199699 96.0 51.5397 98.0 54.944801 114.0 55.2332 101.0 59.013199 753.0 60.3535 119.0 66.012604 116.0 71.013298 818.0 74.501801 106.0 79.859398 108.0 85.029099 262.0 89.024101 808.0 99.756798 121.0 101.0243 954.0 102.060699 124.0 102.326202 133.0 109.029404 168.0 112.040001 142.0 112.985603 137.0 113.024498 286.0 119.035301 288.0 124.57 110.0 129.265305 158.0 133.065994 176.0 139.076599 125.0 161.045502 344.0 163.215103 121.0 166.9991 117.0 169.014404 180.0 169.454193 118.0 174.956604 268.0 204.728806 136.0 210.537994 129.0 249.134399 999.0 269.440308 136.0 286.64801 133.0 295.937592 141.0 300.999695 249.0 363.575714 139.0 395.191315 348.0 396.194611 185.0 441.175903 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330128 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine61_Top10_NEG:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330128 SCANS=8589 59.013302 10.0 67.163803 11.0 71.013 16.0 71.013496 20.0 71.014099 17.0 72.990997 12.0 72.9916 42.0 72.992203 76.0 72.992798 105.0 72.993301 88.0 72.993896 52.0 72.994499 18.0 75.005997 16.0 75.006599 46.0 75.007202 144.0 75.007797 273.0 75.0084 400.0 75.009003 365.0 75.009697 224.0 75.0103 93.0 75.010902 20.0 89.024101 15.0 89.024902 15.0 89.025703 11.0 104.751602 10.0 117.017601 27.0 117.018799 43.0 117.019997 47.0 117.021202 31.0 117.0224 15.0 135.021301 13.0 135.022797 15.0 135.0242 44.0 135.025696 163.0 135.027206 468.0 135.028702 794.0 135.030197 999.0 135.031693 753.0 135.033203 431.0 135.034698 139.0 135.036102 38.0 135.037598 14.0 164.057602 11.0 164.059494 12.0 168.075699 10.0 168.077805 12.0 222.009796 11.0 222.013 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330129 PEPMASS=286.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.0319 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330129 SCANS=8590 50.733101 69.0 59.0135 123.0 68.591301 67.0 71.013603 90.0 80.082199 97.0 85.029404 360.0 95.013603 114.0 103.0037 132.0 109.5765 93.0 109.977097 77.0 110.024803 511.0 111.391701 89.0 113.0243 999.0 115.003304 99.0 117.803703 79.0 122.515602 83.0 141.969803 82.0 175.024902 117.0 199.054901 143.0 218.104797 85.0 263.333099 78.0 269.108704 88.0 286.059814 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330130 PEPMASS=412.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Gly-Phe (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330130 SCANS=8591 65.725304 18.0 68.069397 17.0 72.008598 20.0 73.040497 39.0 85.4487 17.0 92.0616 22.0 95.2882 19.0 101.035797 25.0 111.019096 36.0 112.324898 19.0 128.046494 158.0 142.990906 26.0 146.060898 35.0 147.045197 74.0 164.071594 605.0 164.084793 38.0 168.023605 26.0 192.066803 83.0 203.082596 216.0 220.1091 389.0 232.108505 107.0 250.124802 44.0 307.1474 43.0 313.600098 24.0 321.278992 21.0 324.171204 101.0 338.127411 31.0 368.161713 999.0 412.106689 50.0 412.187286 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330131 PEPMASS=438.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 263.1511 Da; putative annotation: N/A; putative formula: C9H22N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330131 SCANS=8592 50.245998 14.0 54.248699 17.0 59.013599 115.0 71.013496 49.0 73.029503 21.0 75.008698 103.0 85.029297 221.0 87.008301 35.0 95.013496 50.0 99.009003 99.0 103.003502 86.0 113.012497 21.0 113.024399 874.0 113.031197 15.0 113.032402 23.0 117.019096 58.0 129.018906 62.0 153.910202 20.0 157.014008 36.0 175.024902 207.0 187.007004 42.0 225.218704 25.0 262.144806 633.0 328.85611 22.0 438.177002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330132 PEPMASS=409.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 216.0255 Da; putative annotation: N/A; putative formula: C5N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330132 SCANS=8593 40.466301 52.0 41.478901 53.0 52.893101 52.0 59.014198 232.0 62.242199 61.0 71.014 84.0 72.993301 254.0 73.029701 105.0 85.029602 141.0 87.293602 54.0 89.024399 94.0 101.024696 137.0 103.004097 138.0 113.024696 310.0 131.0354 105.0 133.014801 53.0 193.035599 999.0 242.103806 47.0 274.576202 54.0 409.064606 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330133 PEPMASS=1176.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00340 PS 40:6 (delta mass: 341.8109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330133 SCANS=8594 84.989098 48.0 152.9944 157.0 179.054703 13.0 205.159195 16.0 253.2173 10.0 255.232101 95.0 256.236908 17.0 279.232208 20.0 281.248108 186.0 282.252686 31.0 283.242615 62.0 283.263 295.0 284.246704 15.0 284.267303 11.0 303.2323 137.0 304.236511 37.0 305.247986 12.0 327.232391 244.0 328.236694 28.0 331.264099 16.0 341.108704 48.0 417.240692 48.0 418.2453 18.0 419.256714 697.0 435.252411 10.0 437.266296 232.0 439.224396 18.0 463.224091 121.0 480.311707 12.0 481.237488 21.0 715.575378 41.0 716.583923 15.0 739.43927 14.0 744.559998 30.0 745.486511 18.0 746.48053 24.0 747.49823 999.0 748.507324 12.0 750.541077 11.0 751.548828 29.0 772.581116 14.0 774.542419 15.0 775.547607 21.0 832.507019 15.0 833.510498 51.0 834.526917 268.0 957.606323 50.0 1175.767578 126.0 1176.777832 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330134 PEPMASS=583.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 434.1544 Da; putative annotation: N/A; putative formula: C22H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330134 SCANS=8595 59.012901 186.0 62.124001 78.0 71.012802 147.0 89.023499 200.0 101.023399 135.0 113.023399 146.0 128.034195 999.0 129.0383 80.0 131.033905 223.0 168.573395 79.0 206.304596 70.0 220.489899 144.0 239.067001 194.0 306.192413 96.0 403.173615 134.0 583.23468 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330135 PEPMASS=424.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A9:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330135 SCANS=8596 50.173599 37.0 53.281502 34.0 56.8983 36.0 59.013199 141.0 59.721401 34.0 60.7897 42.0 69.943901 34.0 71.013397 347.0 73.028999 194.0 76.596603 43.0 83.013603 48.0 85.029099 147.0 89.024101 120.0 99.008797 57.0 101.024399 555.0 113.024597 269.0 125.097298 182.0 126.100998 104.0 131.035202 134.0 159.029907 103.0 161.0457 316.0 169.087708 122.0 170.090698 56.0 176.215195 48.0 187.097595 166.0 188.101593 130.0 229.8638 44.0 239.054199 44.0 249.134293 999.0 261.650085 46.0 381.175507 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330136 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 48.0152 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F10:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330136 SCANS=8597 59.013199 889.0 71.013199 558.0 78.409203 150.0 83.049797 637.0 89.024101 929.0 91.917297 231.0 101.0243 226.0 104.1464 149.0 112.173302 169.0 113.024597 232.0 119.034897 296.0 125.097397 396.0 128.076996 173.0 137.096802 181.0 145.051102 637.0 150.032196 290.0 159.066605 237.0 161.046402 213.0 165.056107 695.0 171.103195 350.0 175.976898 164.0 178.026794 188.0 179.0569 216.0 187.0979 615.0 193.0513 489.0 195.066605 999.0 233.374496 210.0 242.979294 167.0 314.078888 221.0 329.104187 549.0 341.103485 602.0 359.116913 428.0 371.115387 456.0 389.126892 321.0 389.176208 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330137 PEPMASS=579.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 400.1377 Da; putative annotation: N/A; putative formula: C19H28O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330137 SCANS=8598 52.070301 153.0 59.012798 664.0 71.012901 708.0 73.028503 191.0 85.028397 169.0 89.023499 701.0 92.202698 150.0 101.023598 764.0 113.0233 340.0 119.033997 263.0 121.775597 160.0 122.068604 161.0 125.023499 223.0 127.050003 169.0 128.034393 807.0 145.020401 140.0 145.049698 226.0 151.0392 157.0 159.029007 181.0 161.044907 999.0 163.973206 171.0 202.8461 153.0 220.627502 164.0 221.066193 377.0 236.659393 155.0 240.850098 174.0 247.0811 242.0 271.080902 258.0 367.123688 204.0 410.045898 178.0 417.139801 385.0 579.191528 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330138 PEPMASS=729.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 402.1882 Da; putative annotation: N/A; putative formula: C24H26N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:11650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330138 SCANS=8599 55.971901 95.0 56.2048 76.0 57.5532 75.0 58.496498 69.0 63.466 83.0 63.696301 99.0 68.638901 74.0 72.888496 68.0 73.360298 103.0 77.758499 75.0 83.049896 199.0 83.735802 76.0 84.062599 89.0 91.913002 125.0 109.029404 103.0 112.926201 88.0 112.985603 146.0 121.029503 324.0 147.0448 124.0 163.326508 89.0 168.242294 87.0 169.014404 101.0 171.577606 76.0 172.045898 99.0 179.071198 159.0 189.571198 87.0 195.138794 635.0 205.086807 834.0 206.091003 131.0 217.183701 94.0 222.234406 90.0 239.128403 485.0 266.188385 99.0 319.9198 95.0 327.123505 999.0 328.127502 255.0 386.778198 107.0 386.805786 87.0 430.666687 95.0 532.948608 90.0 624.156128 95.0 638.021484 102.0 684.410217 95.0 721.210083 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330139 PEPMASS=1295.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Darendoside A (delta mass: 864.3649 Da; putative annotation: N/A; putative formula: C61H54OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330139 SCANS=8600 89.024696 19.0 99.008301 31.0 101.022003 21.0 113.0243 60.0 119.035698 39.0 119.050697 44.0 131.032501 15.0 137.061493 10.0 149.045105 75.0 161.044006 58.0 191.054901 137.0 233.068497 20.0 299.111206 54.0 431.155914 999.0 432.160889 132.0 433.164795 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330140 PEPMASS=221.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 43.9908 Da; putative annotation: N/A; putative formula: CO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330140 SCANS=8601 51.8871 53.0 53.2379 59.0 59.013599 214.0 71.013901 417.0 73.029404 133.0 73.121803 71.0 75.008598 242.0 78.447197 73.0 79.980904 245.0 83.014397 70.0 85.029297 170.0 89.024002 114.0 90.377296 81.0 92.063202 100.0 99.008698 278.0 101.0242 416.0 111.008499 91.0 113.024597 107.0 129.019302 751.0 131.034302 95.0 139.051407 148.0 148.954498 136.0 157.062195 98.0 159.030106 304.0 177.040207 339.0 194.431702 72.0 203.144104 74.0 216.707001 73.0 221.026093 999.0 221.067505 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330141 PEPMASS=241.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 72.9986 Da; putative annotation: N/A; putative formula: C2H3NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330141 SCANS=8602 52.4641 21.0 61.6717 18.0 68.795898 19.0 69.542 23.0 70.029503 21.0 70.313797 23.0 70.969498 23.0 74.990402 21.0 74.996101 26.0 78.238701 20.0 78.8274 23.0 86.990898 999.0 92.060699 38.0 92.065804 55.0 113.607903 26.0 124.0765 49.0 138.056 556.0 139.014893 57.0 156.049393 27.0 165.0672 48.0 168.066406 972.0 170.028397 234.0 196.364197 28.0 200.0383 246.0 209.093307 64.0 233.426895 25.0 241.0448 39.0 241.065506 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330142 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 242.0794 Da; putative annotation: N/A; putative formula: C11H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S5p:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330142 SCANS=8603 58.004601 15.0 59.009399 18.0 59.012402 489.0 59.473202 13.0 69.422699 30.0 70.066101 13.0 71.012299 371.0 85.028 24.0 87.007202 66.0 88.266998 17.0 89.018799 13.0 89.022903 726.0 89.049599 14.0 93.765297 16.0 95.855003 13.0 96.958504 18.0 101.023003 273.0 113.023003 237.0 115.406799 14.0 119.0336 373.0 126.569901 14.0 131.033707 31.0 143.034103 128.0 145.028397 198.0 146.0354 17.0 147.044098 35.0 149.044495 24.0 161.0233 110.0 161.044296 203.0 162.031204 222.0 164.046799 17.0 165.054398 211.0 174.496307 16.0 177.054993 267.0 179.042404 14.0 179.055206 999.0 180.059296 24.0 195.065704 241.0 327.108612 143.0 357.118988 994.0 358.123596 77.0 375.1297 686.0 375.174103 32.0 376.133789 71.0 421.139587 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330143 PEPMASS=505.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 356.183 Da; putative annotation: N/A; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330143 SCANS=8604 52.946999 78.0 59.0131 318.0 60.4851 86.0 70.4021 95.0 71.013199 495.0 74.976303 94.0 84.530098 104.0 85.029198 224.0 86.199799 96.0 86.788399 97.0 89.024002 476.0 96.140503 106.0 101.024101 476.0 113.0243 374.0 113.611298 102.0 115.001999 99.0 116.692497 111.0 117.124397 94.0 125.0242 272.0 125.9198 102.0 131.034897 601.0 134.204895 117.0 135.070999 127.0 135.149902 101.0 138.890198 105.0 141.288895 109.0 141.979507 96.0 161.045395 645.0 168.947205 116.0 169.014404 403.0 177.328796 105.0 231.067703 109.0 231.4198 108.0 293.085907 122.0 327.180786 999.0 328.184601 212.0 329.030304 306.0 332.88501 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330144 PEPMASS=266.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 76.0427 Da; putative annotation: N/A; putative formula: C5H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_85NEG:scan:5301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330144 SCANS=8605 61.988499 13.0 79.957703 40.0 93.046501 455.0 119.0466 19.0 119.051201 332.0 123.009499 26.0 128.051498 25.0 131.038696 541.0 144.046707 125.0 146.062302 999.0 175.595398 10.0 178.125504 15.0 181.089005 13.0 184.878006 20.0 185.885696 13.0 204.104401 10.0 218.529205 24.0 219.847305 145.0 220.666397 11.0 266.019592 20.0 266.09549 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330145 PEPMASS=449.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 254.099 Da; putative annotation: N/A; putative formula: C14H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:4990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330145 SCANS=8606 59.013302 18.0 59.013699 17.0 71.012299 42.0 71.012802 73.0 71.013397 96.0 71.014 74.0 71.014603 42.0 72.991402 18.0 72.991997 45.0 72.992599 62.0 72.993202 51.0 72.993797 29.0 75.005798 20.0 75.006401 60.0 75.007004 203.0 75.007599 408.0 75.008202 622.0 75.008797 604.0 75.009499 382.0 75.010101 175.0 75.010696 43.0 85.028397 23.0 85.029198 28.0 85.0299 25.0 87.0075 38.0 87.008301 58.0 87.009102 55.0 87.009804 33.0 99.008003 23.0 99.009003 25.0 99.009903 18.0 129.015198 21.0 129.016602 71.0 129.018005 128.0 129.019394 172.0 129.020706 138.0 129.022095 80.0 129.023499 26.0 159.029694 20.0 159.031601 17.0 195.040802 40.0 195.043396 149.0 195.045898 451.0 195.048492 774.0 195.051102 999.0 195.053696 770.0 195.056305 448.0 195.058899 145.0 195.061401 38.0 341.727295 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330146 PEPMASS=670.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 491.4725 Da; putative annotation: N/A; putative formula: C32H61NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330146 SCANS=8607 55.019001 18.0 59.014 999.0 71.011597 21.0 71.014 416.0 73.029503 34.0 79.957397 18.0 83.013901 33.0 85.029701 76.0 87.008797 15.0 89.024597 500.0 95.014 21.0 100.040703 97.0 100.933701 36.0 101.024696 379.0 112.040604 22.0 113.024803 166.0 119.035301 304.0 127.001602 14.0 130.944107 18.0 131.035294 25.0 141.016998 27.0 142.0513 19.0 143.034897 41.0 161.045502 39.0 179.056503 94.0 202.072098 25.0 209.191696 76.0 225.221405 14.0 226.217804 29.0 227.165604 17.0 227.202194 76.0 237.222 24.0 252.233994 319.0 268.229401 59.0 268.245209 13.0 268.264496 70.0 282.243591 27.0 310.275085 47.0 348.326996 39.0 401.316589 14.0 460.453003 97.0 476.446014 47.0 479.165192 15.0 508.474792 715.0 562.518677 26.0 588.429199 74.0 610.54303 102.0 670.352173 15.0 670.431702 31.0 670.523071 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330147 PEPMASS=499.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 157.9987 Da; putative annotation: N/A; putative formula: C3H3N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330147 SCANS=8608 64.009102 32.0 89.024002 199.0 101.023903 86.0 113.024101 44.0 119.034203 79.0 131.034393 38.0 138.812698 39.0 156.990097 111.0 173.4608 130.0 179.055405 154.0 195.123093 32.0 272.842896 39.0 341.108307 999.0 380.101898 41.0 405.890991 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330148 PEPMASS=361.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 182.1287 Da; putative annotation: N/A; putative formula: C7H14N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:8134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330148 SCANS=8609 57.0331 35.0 59.012402 654.0 71.012299 332.0 72.991798 22.0 74.023102 90.0 75.007103 46.0 78.957397 26.0 79.955704 21.0 83.380302 24.0 85.027802 90.0 89.022797 355.0 99.006798 23.0 101.022697 234.0 113.022697 179.0 113.904198 25.0 115.0382 71.0 115.074402 27.0 119.033302 149.0 120.011002 24.0 121.027901 238.0 133.519608 24.0 135.910599 21.0 137.405807 24.0 139.081894 23.0 141.015198 43.0 165.938293 21.0 171.100403 50.0 174.990402 46.0 181.083405 23.0 181.121307 285.0 187.094498 28.0 197.042496 30.0 197.078201 30.0 198.111893 150.0 199.132095 44.0 201.111404 64.0 202.985504 56.0 217.0009 117.0 221.078003 118.0 223.526398 40.0 273.169006 47.0 279.014893 283.0 279.229889 118.0 280.019409 23.0 280.114594 32.0 317.138092 25.0 343.210907 52.0 360.974609 23.0 361.183502 738.0 361.221497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330149 PEPMASS=323.846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 148.8216 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:5796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330149 SCANS=8610 55.017399 12.0 57.0331 48.0 59.012299 249.0 60.015598 33.0 68.996498 10.0 71.012299 84.0 72.015602 12.0 72.991402 20.0 73.028 18.0 74.962601 19.0 75.007202 128.0 76.010498 15.0 85.027901 455.0 86.031197 113.0 87.007103 54.0 88.0103 14.0 89.022499 31.0 95.012199 172.0 96.015503 56.0 99.007103 160.0 100.010399 51.0 103.001999 89.0 104.005203 18.0 110.939201 465.0 111.942703 68.0 112.936203 133.0 113.022598 999.0 114.026001 373.0 115.001999 31.0 117.017601 73.0 118.021103 22.0 129.017593 49.0 130.020599 17.0 157.012497 27.0 158.016205 14.0 175.022903 274.0 176.026199 133.0 286.970886 112.0 287.974091 166.0 288.96701 54.0 322.946686 73.0 323.951385 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330150 PEPMASS=549.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 400.1512 Da; putative annotation: N/A; putative formula: C16H25N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330150 SCANS=8611 50.0849 28.0 50.8964 25.0 55.736 26.0 59.012299 854.0 64.519997 27.0 64.785797 28.0 71.012299 790.0 85.027802 94.0 87.007004 56.0 88.557701 30.0 89.022903 970.0 98.479301 36.0 99.043701 35.0 101.022797 170.0 113.022903 149.0 117.054298 34.0 119.034103 63.0 122.0233 244.0 130.586807 37.0 131.0336 61.0 144.044098 38.0 149.043793 48.0 151.038696 42.0 159.101593 75.0 171.065598 57.0 175.096405 139.0 185.087601 36.0 194.057297 172.0 197.082703 39.0 209.0811 999.0 265.567688 30.0 266.144012 33.0 267.740692 30.0 339.087311 128.0 354.111786 132.0 369.136292 159.0 384.121094 46.0 399.144806 283.0 403.7435 39.0 425.189606 41.0 531.421387 35.0 549.196228 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330151 PEPMASS=461.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 268.0782 Da; putative annotation: N/A; putative formula: C13H18O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_26:scan:5478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330151 SCANS=8612 59.012901 95.0 71.012703 101.0 72.991997 168.0 74.023598 41.0 75.007401 40.0 85.028503 78.0 89.023399 115.0 95.013 23.0 96.007896 46.0 101.023399 95.0 103.002701 126.0 104.034203 42.0 112.984703 60.0 113.0233 363.0 113.033096 38.0 116.927399 53.0 118.4412 24.0 127.050201 25.0 128.033997 113.0 129.018005 39.0 131.033997 102.0 131.044403 34.0 133.013199 47.0 141.065201 27.0 153.065994 48.0 154.012695 38.0 163.023499 26.0 165.039902 33.0 175.023499 33.0 179.054794 26.0 185.056198 52.0 193.034302 999.0 193.067993 43.0 194.037094 38.0 215.0672 68.0 223.108398 61.0 226.119904 25.0 227.1026 30.0 266.150391 50.0 267.071289 251.0 267.099915 46.0 268.07431 26.0 298.140686 41.0 311.123993 76.0 328.150513 67.0 373.138489 37.0 425.166199 48.0 426.156311 32.0 442.195587 33.0 443.17749 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330152 PEPMASS=595.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.2508 Da; putative annotation: N/A; putative formula: C24H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_1:scan:3159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330152 SCANS=8613 57.033501 17.0 59.012699 114.0 68.994598 23.0 71.012802 139.0 72.991997 35.0 73.028198 13.0 75.007599 114.0 85.028297 372.0 87.007599 83.0 89.023201 44.0 95.012703 120.0 99.007599 172.0 103.002502 92.0 112.984398 76.0 113.0233 999.0 114.026703 22.0 115.002602 53.0 117.018204 84.0 129.018097 66.0 135.044296 36.0 139.002502 20.0 151.039001 21.0 152.046906 20.0 157.013 39.0 167.033905 63.0 175.023697 357.0 176.027802 14.0 182.057602 59.0 204.078201 32.0 221.080994 51.0 224.068604 15.0 309.278687 101.0 310.283295 26.0 311.201904 26.0 355.191193 47.0 371.186096 24.0 387.216888 317.0 388.220795 33.0 403.212585 40.0 404.219513 147.0 418.235687 40.0 419.242889 285.0 419.310486 20.0 420.246399 38.0 534.352478 50.0 535.35791 25.0 577.263184 15.0 594.370972 48.0 595.273376 361.0 595.367371 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330153 PEPMASS=893.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 416.1335 Da; putative annotation: N/A; putative formula: C20H32OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:8253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330153 SCANS=8614 51.057899 75.0 54.4095 79.0 57.205101 75.0 64.031601 73.0 70.5886 68.0 78.166397 85.0 80.8078 68.0 89.4813 67.0 99.978203 78.0 116.8815 83.0 121.006104 78.0 121.029198 122.0 123.008499 92.0 123.893097 84.0 123.897598 80.0 125.024399 221.0 151.003601 227.0 169.014099 583.0 179.071503 106.0 201.880096 97.0 205.087006 418.0 256.766815 104.0 300.999695 180.0 327.12381 999.0 328.127594 248.0 348.279602 96.0 415.12439 423.0 416.127502 89.0 444.330688 102.0 477.175995 100.0 556.382996 114.0 615.018127 93.0 635.851929 97.0 803.427673 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330154 PEPMASS=953.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 642.2546 Da; putative annotation: N/A; putative formula: C32H42N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330154 SCANS=8615 51.492901 24.0 52.643501 23.0 53.347801 27.0 54.835201 25.0 56.103298 27.0 59.013199 28.0 64.064301 31.0 64.68 29.0 67.0522 23.0 69.629204 31.0 70.2901 35.0 71.013397 37.0 73.407303 28.0 83.049797 260.0 83.277397 31.0 87.572197 41.0 89.0242 80.0 96.323196 30.0 109.029404 59.0 121.029602 225.0 132.816101 32.0 158.783997 29.0 168.210907 33.0 189.092697 65.0 193.930801 30.0 205.087006 402.0 206.090698 47.0 219.102997 33.0 220.106201 33.0 235.355698 33.0 237.784805 31.0 309.114014 131.0 310.117096 36.0 311.129089 999.0 312.132507 171.0 341.139313 53.0 601.61731 32.0 711.525879 39.0 713.257385 39.0 727.335327 35.0 755.186584 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330155 PEPMASS=711.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 184.037 Da; putative annotation: N/A; putative formula: C8H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330155 SCANS=8616 83.050102 67.0 93.0345 19.0 109.029503 79.0 111.045197 175.0 112.048599 20.0 121.024101 26.0 121.029503 634.0 122.032898 46.0 123.045197 108.0 137.024506 169.0 138.027298 15.0 147.908203 12.0 147.926697 15.0 155.035004 154.0 156.037903 13.0 157.050598 132.0 389.124115 13.0 405.11911 82.0 421.112915 14.0 483.128387 10.0 509.144196 15.0 510.147491 16.0 511.152191 29.0 527.156311 999.0 528.159729 20.0 529.16217 40.0 545.163391 38.0 665.18573 10.0 666.190918 13.0 667.198425 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330156 PEPMASS=509.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 186.032 Da; putative annotation: N/A; putative formula: C11H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:3178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330156 SCANS=8617 96.967003 52.0 211.001007 46.0 280.0336 105.0 323.033203 999.0 509.110199 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330157 PEPMASS=657.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 332.2678 Da; putative annotation: N/A; putative formula: C17H36N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Succinic acid:scan:4430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330157 SCANS=8618 69.223701 12.0 69.978798 10.0 69.982498 16.0 112.984703 20.0 165.169403 12.0 183.011703 104.0 184.019608 48.0 216.010193 36.0 325.184509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330158 PEPMASS=673.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 512.2265 Da; putative annotation: N/A; putative formula: C28H37N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B2:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330158 SCANS=8619 59.014198 194.0 69.034798 52.0 71.014099 257.0 72.993599 105.0 73.0298 266.0 75.008797 60.0 81.034798 57.0 83.014297 63.0 85.029602 216.0 87.009201 173.0 89.024803 122.0 95.014603 48.0 97.029999 132.0 99.009201 105.0 100.041 54.0 101.006599 50.0 101.024803 457.0 103.004303 77.0 110.582199 42.0 113.025002 878.0 115.004303 94.0 125.025299 64.0 127.040802 116.0 127.051399 47.0 128.035294 93.0 130.264496 44.0 131.035599 133.0 132.031296 44.0 141.020096 79.0 142.052002 59.0 143.035797 158.0 155.175903 49.0 159.031403 52.0 161.046097 839.0 171.078995 73.0 186.125793 49.0 221.067993 179.0 235.083496 680.0 277.09491 177.0 287.0802 63.0 295.103699 50.0 314.18689 46.0 388.118408 43.0 397.135193 198.0 423.147797 43.0 583.285522 54.0 613.298523 80.0 643.310425 145.0 650.240479 48.0 673.277771 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330159 PEPMASS=347.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 168.1027 Da; putative annotation: N/A; putative formula: C7H12N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_6:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330159 SCANS=8620 57.030701 11.0 57.971802 54.0 58.002201 11.0 59.010101 685.0 71.009598 276.0 85.024803 61.0 89.014397 20.0 89.019501 366.0 101.019096 251.0 113.018799 128.0 119.029198 237.0 143.028503 11.0 167.100494 234.0 179.048294 22.0 181.080902 11.0 187.010193 52.0 198.120499 11.0 242.109604 44.0 271.01059 12.0 347.158386 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330160 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330160 SCANS=8621 59.011799 16.0 59.013199 216.0 71.011398 20.0 71.013298 259.0 73.028999 62.0 75.008301 90.0 78.958603 19.0 83.013496 15.0 85.029198 89.0 87.0084 51.0 89.0242 576.0 90.027603 27.0 95.013702 29.0 96.9599 34.0 96.969398 64.0 97.029404 38.0 99.008598 19.0 101.024399 435.0 102.027603 30.0 110.985298 23.0 113.024597 334.0 114.027702 14.0 118.998596 24.0 119.035004 200.0 125.024597 25.0 129.019501 67.0 131.035004 99.0 135.030106 253.0 143.035202 96.0 149.009293 15.0 149.045593 31.0 159.029907 53.0 161.0457 221.0 162.049896 17.0 165.040497 106.0 177.040802 19.0 179.056198 531.0 180.059494 33.0 191.020203 42.0 191.056305 999.0 192.059692 131.0 193.060699 33.0 194.064499 28.0 195.051102 467.0 196.054398 40.0 221.066895 189.0 222.070404 26.0 253.011993 25.0 341.108887 87.0 342.113403 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330161 PEPMASS=505.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330161 SCANS=8622 173.535599 49.0 173.554001 15.0 268.037994 12.0 269.0448 25.0 284.03299 26.0 284.0672 10.0 285.040009 99.0 299.056396 15.0 311.056091 12.0 312.027496 33.0 313.03479 739.0 314.039215 67.0 323.015289 17.0 327.049805 57.0 328.058197 805.0 329.062897 86.0 342.073608 14.0 343.081696 999.0 344.084686 83.0 391.005798 12.0 475.089996 13.0 505.134308 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330162 PEPMASS=661.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 83.9535 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330162 SCANS=8623 81.746696 83.0 125.014801 91.0 125.023499 801.0 137.023499 159.0 148.737396 122.0 148.747406 267.0 148.767395 106.0 151.038895 95.0 161.023102 192.0 165.197098 62.0 173.532806 168.0 173.551193 183.0 185.732605 75.0 202.815598 65.0 203.070908 79.0 245.080704 187.0 287.054901 113.0 289.070404 846.0 300.998108 98.0 407.075287 697.0 408.074188 78.0 425.087402 452.0 451.106201 82.0 577.133179 999.0 578.14502 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330163 PEPMASS=487.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 244.0677 Da; putative annotation: N/A; putative formula: C21H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330163 SCANS=8624 82.028702 25.0 82.029404 42.0 82.030098 47.0 82.0308 32.0 83.013298 22.0 83.014 22.0 110.021698 41.0 110.022797 99.0 110.023903 162.0 110.025002 180.0 110.0261 123.0 110.027199 63.0 110.028297 18.0 111.017799 33.0 111.018997 57.0 111.020103 68.0 111.021202 48.0 111.022301 25.0 113.023804 18.0 113.025002 19.0 140.031906 34.0 140.033401 64.0 140.035004 91.0 140.036606 78.0 140.038193 46.0 153.020096 18.0 153.021896 20.0 153.023697 55.0 153.025497 206.0 153.027298 519.0 153.029099 857.0 153.030899 999.0 153.0327 710.0 153.0345 387.0 153.036301 119.0 153.038101 35.0 153.039902 19.0 183.036499 37.0 183.038895 66.0 183.041199 90.0 183.043594 74.0 183.045898 44.0 243.048706 28.0 243.052307 113.0 243.055801 279.0 243.059402 459.0 243.063004 526.0 243.066605 369.0 243.070206 198.0 243.073807 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330164 PEPMASS=292.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylhistidine (delta mass: 123.9721 Da; putative annotation: N/A; putative formula: C5HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330164 SCANS=8625 72.005501 10.0 72.006104 13.0 72.006699 32.0 72.007301 104.0 72.007797 222.0 72.0084 349.0 72.009003 363.0 72.009598 238.0 72.010201 117.0 72.010696 29.0 87.007401 18.0 87.008202 28.0 87.009003 28.0 87.009804 18.0 93.043999 12.0 93.0448 22.0 93.0457 28.0 93.046501 22.0 93.047401 13.0 150.067505 11.0 151.045105 14.0 151.046906 50.0 151.048706 103.0 151.0504 159.0 151.0522 159.0 151.053894 102.0 151.055695 49.0 151.057404 12.0 168.064301 18.0 168.066406 26.0 168.068405 30.0 168.070496 83.0 168.072601 292.0 168.0746 621.0 168.076706 973.0 168.078796 999.0 168.080795 652.0 168.082901 321.0 168.085007 90.0 168.087006 26.0 168.089096 19.0 168.091202 12.0 195.978806 19.0 195.9814 33.0 195.983994 39.0 195.986603 29.0 195.989197 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330165 PEPMASS=478.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 303.1471 Da; putative annotation: N/A; putative formula: C17H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330165 SCANS=8626 53.132401 21.0 57.034199 15.0 59.013599 166.0 71.013802 83.0 72.992996 26.0 73.029404 17.0 75.008598 94.0 85.0242 15.0 85.029404 314.0 87.008598 53.0 89.024399 48.0 95.013702 106.0 99.008698 145.0 103.003799 85.0 111.008904 17.0 113.024399 999.0 115.003502 42.0 117.019203 97.0 129.018997 52.0 157.013794 32.0 175.024704 208.0 286.110596 13.0 287.116394 217.0 302.1073 18.0 302.139801 608.0 478.172485 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330166 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 378.2039 Da; putative annotation: N/A; putative formula: C21H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330166 SCANS=8627 50.531601 12.0 59.011299 13.0 59.013599 141.0 61.472401 18.0 71.013802 89.0 72.992996 22.0 75.008698 89.0 76.978104 14.0 85.029404 303.0 87.008598 54.0 89.024498 21.0 95.013603 87.0 99.008797 116.0 103.003601 83.0 113.024399 999.0 113.032501 31.0 115.003304 43.0 117.019203 86.0 129.019394 56.0 140.4832 17.0 157.014297 32.0 158.1091 17.0 175.024704 312.0 182.058701 36.0 204.0802 15.0 269.156403 27.0 313.142914 92.0 345.170685 377.0 361.166412 19.0 362.173706 49.0 376.188293 41.0 377.196411 142.0 397.17691 16.0 416.533905 17.0 441.151093 20.0 553.226501 271.0 553.298889 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330167 PEPMASS=445.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 254.0171 Da; putative annotation: N/A; putative formula: C11H11O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330167 SCANS=8628 50.6595 37.0 50.783298 37.0 59.012901 67.0 78.129097 37.0 85.028397 475.0 96.959 88.0 106.410202 42.0 108.005402 41.0 109.048698 41.0 115.297501 35.0 129.018402 37.0 141.015594 41.0 147.029205 163.0 148.908798 45.0 163.002594 198.0 163.039001 78.0 191.018799 448.0 207.102005 44.0 213.000793 233.0 215.035004 43.0 231.793106 42.0 256.995087 55.0 283.023987 52.0 299.019501 62.0 301.035004 139.0 303.502808 183.0 340.738312 43.0 355.06369 41.0 377.049286 53.0 387.166107 142.0 399.0289 53.0 437.185913 43.0 445.040985 70.0 445.077087 999.0 445.136108 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330168 PEPMASS=739.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 548.0819 Da; putative annotation: N/A; putative formula: C26H28O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330168 SCANS=8629 57.033501 117.0 62.869598 80.0 72.137802 77.0 72.870697 76.0 76.743103 88.0 85.028503 999.0 98.252701 104.0 105.772003 101.0 116.295097 93.0 118.542801 77.0 121.193298 98.0 125.208 94.0 125.665398 83.0 129.018295 174.0 133.028702 190.0 147.0289 337.0 177.018402 129.0 191.018799 945.0 211.303802 83.0 249.024506 88.0 303.496399 284.0 303.516998 171.0 340.944092 88.0 369.047394 173.0 400.317291 87.0 400.997101 94.0 415.2659 85.0 580.199219 87.0 713.6521 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330169 PEPMASS=467.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 275.9935 Da; putative annotation: N/A; putative formula: C4H13N4O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330169 SCANS=8630 50.700199 21.0 51.9212 18.0 54.674702 20.0 57.0336 44.0 60.821999 20.0 64.984901 23.0 66.315804 20.0 68.145599 20.0 69.7882 20.0 70.247902 21.0 73.139503 21.0 85.028503 663.0 96.959099 999.0 107.025597 22.0 109.960999 21.0 128.376297 24.0 129.018204 84.0 133.028503 103.0 147.029007 276.0 165.872894 21.0 170.501404 24.0 177.018799 51.0 191.018997 636.0 195.028305 34.0 335.308411 25.0 339.202209 26.0 369.046112 96.0 398.462494 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330170 PEPMASS=1083.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 876.5281 Da; putative annotation: N/A; putative formula: C38H72N10O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330170 SCANS=8631 70.268501 12.0 73.027901 12.0 78.4412 12.0 84.599503 13.0 87.007202 77.0 90.712601 15.0 93.033096 497.0 135.043793 596.0 137.023102 999.0 163.038803 50.0 175.746704 15.0 179.033997 641.0 188.916397 14.0 193.7556 14.0 207.029297 314.0 252.026794 15.0 415.697998 19.0 580.082275 14.0 815.395081 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330171 PEPMASS=1217.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1010.5809 Da; putative annotation: N/A; putative formula: C66H78N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330171 SCANS=8632 71.810204 18.0 87.007401 61.0 93.033096 463.0 109.462303 20.0 119.048698 20.0 135.033798 34.0 135.0439 585.0 137.023102 999.0 137.658997 20.0 161.663498 19.0 163.039093 28.0 179.033997 600.0 179.413803 21.0 207.029404 297.0 210.536301 19.0 372.964386 20.0 397.781006 19.0 773.161194 26.0 883.568115 23.0 944.526184 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330172 PEPMASS=1097.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 890.5383 Da; putative annotation: N/A; putative formula: C43H79N4O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330172 SCANS=8633 87.007103 91.0 93.032997 536.0 119.048698 14.0 135.043701 629.0 137.022995 999.0 163.038895 64.0 179.033905 637.0 207.029099 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330173 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 14.9994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:3480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330173 SCANS=8634 89.092201 12.0 113.005699 23.0 131.117599 50.0 134.023605 33.0 149.011795 30.0 150.119507 20.0 163.012299 13.0 175.104996 13.0 176.9888 18.0 178.052002 999.0 179.078003 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330174 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decitabine (delta mass: 45.9946 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_79NEG:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330174 SCANS=8635 53.4272 78.0 59.575699 80.0 75.626801 71.0 86.0401 74.0 87.083603 67.0 92.897003 70.0 94.030502 120.0 99.664803 66.0 101.397697 76.0 125.874001 73.0 127.258904 81.0 173.475006 158.0 184.063004 467.0 185.105896 69.0 191.854507 81.0 206.638596 70.0 227.069305 999.0 253.898102 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330175 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 388.1521 Da; putative annotation: N/A; putative formula: C21H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096984_n:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330175 SCANS=8636 51.5858 107.0 54.628101 105.0 57.660999 115.0 59.012402 986.0 66.316299 115.0 71.012299 777.0 87.007401 999.0 89.023003 919.0 94.281197 122.0 108.081497 130.0 113.0233 181.0 119.033997 142.0 126.226799 138.0 127.2425 162.0 136.716293 162.0 141.396301 131.0 181.050201 222.0 206.381195 141.0 354.110413 223.0 359.116089 304.0 369.135498 621.0 374.423401 164.0 405.157898 764.0 519.187317 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330176 PEPMASS=489.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 314.2095 Da; putative annotation: N/A; putative formula: C17H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330176 SCANS=8637 52.266998 67.0 57.033298 117.0 59.012402 306.0 69.059799 80.0 71.009102 68.0 71.012497 410.0 72.991798 183.0 75.007401 569.0 85.028 624.0 85.945099 67.0 87.007301 195.0 89.023102 139.0 91.793503 110.0 95.012497 108.0 99.007698 156.0 110.437599 69.0 113.023102 537.0 157.012802 77.0 175.023697 138.0 313.203094 264.0 407.758087 83.0 489.234589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330177 PEPMASS=495.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HOMOVANILLIC ACID SULFATE (delta mass: 234.992 Da; putative annotation: N/A; putative formula: C6HN7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330177 SCANS=8638 52.3736 30.0 53.798698 35.0 55.299301 30.0 57.492599 28.0 61.166401 25.0 63.600498 27.0 79.955803 330.0 80.9636 221.0 91.794296 31.0 97.556602 30.0 111.642799 41.0 113.486099 30.0 115.3032 36.0 122.035797 72.0 132.044205 52.0 137.059402 280.0 181.049698 999.0 204.5065 40.0 212.001404 607.0 216.300507 34.0 217.017105 172.0 227.684601 29.0 248.963303 34.0 261.007294 752.0 312.824493 33.0 408.629211 38.0 473.891815 33.0 495.997803 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330178 PEPMASS=1214.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1053.6438 Da; putative annotation: N/A; putative formula: C63H75N17O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330178 SCANS=8639 53.803001 18.0 59.013802 47.0 71.013802 288.0 73.029602 231.0 74.6996 17.0 77.217499 17.0 83.014 50.0 85.029404 168.0 87.008797 72.0 89.024399 183.0 97.029701 76.0 101.024399 511.0 113.024399 385.0 115.040001 23.0 119.035103 88.0 125.024002 24.0 131.035202 65.0 142.306396 18.0 143.0354 74.0 144.5858 17.0 152.995697 31.0 161.045593 595.0 179.056305 172.0 221.043793 15.0 221.066803 775.0 253.217499 104.0 254.220398 23.0 263.076996 79.0 269.2146 20.0 287.109192 18.0 383.118988 999.0 478.182007 18.0 481.257812 27.0 534.491089 20.0 573.498474 19.0 710.519409 140.0 804.542114 19.0 1155.922974 18.0 1214.691895 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330179 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 236.1414 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B12:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330179 SCANS=8640 57.034 114.0 59.013199 999.0 71.013397 443.0 72.992599 138.0 73.029198 117.0 75.008301 255.0 85.029198 328.0 87.044998 158.0 89.024002 718.0 92.752197 130.0 95.207397 139.0 96.850197 126.0 97.029404 154.0 99.0448 186.0 101.024399 255.0 106.363403 128.0 109.065598 181.0 111.045799 133.0 111.081902 422.0 113.024902 147.0 115.040199 177.0 119.034897 164.0 123.081596 225.0 125.060699 215.0 125.097603 429.0 127.076302 144.0 129.056107 179.0 143.036499 148.0 155.072495 152.0 157.087708 153.0 159.066605 170.0 167.1073 143.0 168.355103 133.0 171.103302 245.0 173.082108 710.0 179.055695 238.0 187.097198 782.0 201.113007 166.0 206.905304 157.0 227.091293 147.0 415.192688 260.0 415.23819 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330180 PEPMASS=626.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix3_neg:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330180 SCANS=8641 76.089104 15.0 77.094597 14.0 81.084702 15.0 81.990799 60.0 83.986504 79.0 84.990501 887.0 92.995697 20.0 93.014603 17.0 109.986198 59.0 112.852303 16.0 112.985901 124.0 113.021103 182.0 129.977295 15.0 140.998901 67.0 148.957199 28.0 151.901001 207.0 152.9785 18.0 156.027206 166.0 158.886902 14.0 161.694199 15.0 162.982697 106.0 165.994003 25.0 167.985992 129.0 178.993393 15.0 188.775604 15.0 198.015396 26.0 212.140701 14.0 215.147705 15.0 220.984894 20.0 222.470093 15.0 224.014893 15.0 233.964294 17.0 250.994598 20.0 266.986511 19.0 268.397888 15.0 305.014496 712.0 307.991913 174.0 332.987488 155.0 332.997589 19.0 336.68219 17.0 354.980896 16.0 369.147888 16.0 385.72821 15.0 394.996094 17.0 400.983185 19.0 440.996094 16.0 451.640503 16.0 455.028015 16.0 471.000488 999.0 491.005615 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330181 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330181 SCANS=8642 55.907001 27.0 56.7686 12.0 57.754501 15.0 59.013901 128.0 71.013702 86.0 77.737801 12.0 83.264 13.0 83.683296 12.0 87.008904 52.0 89.024399 228.0 93.156303 11.0 101.024498 117.0 111.209702 11.0 113.0242 67.0 119.0355 63.0 126.283096 12.0 131.034805 22.0 143.034393 40.0 149.045197 27.0 157.339996 13.0 161.045502 51.0 179.056396 312.0 201.469803 12.0 202.0616 18.0 202.078705 999.0 203.082306 121.0 210.568405 12.0 221.066803 199.0 281.088593 17.0 323.099304 28.0 341.108398 21.0 346.209106 13.0 503.164703 545.0 503.212189 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330182 PEPMASS=848.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-cis-p-Coumaroyltyrosine (delta mass: 522.2599 Da; putative annotation: N/A; putative formula: C28H38N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8305:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330182 SCANS=8643 100.003502 41.0 107.048798 16.0 119.048897 459.0 134.058701 13.0 145.027893 488.0 146.031693 27.0 163.039001 216.0 176.070694 15.0 180.064896 105.0 206.045197 999.0 207.048996 18.0 220.060394 26.0 326.102509 809.0 327.103912 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330183 PEPMASS=865.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7E)-11,12-Dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione (delta mass: 433.3091 Da; putative annotation: N/A; putative formula: C28H39N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8509:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330183 SCANS=8644 97.065201 16.0 111.044403 16.0 117.073799 10.0 138.090302 57.0 175.117706 10.0 178.122894 19.0 183.219894 11.0 204.101898 41.0 216.135101 11.0 218.157394 72.0 220.172607 45.0 222.113297 216.0 259.156494 19.0 260.173492 15.0 270.180511 16.0 272.202606 57.0 273.202606 10.0 287.195892 11.0 300.238312 21.0 302.177399 14.0 314.213715 37.0 316.229614 450.0 317.249512 19.0 344.228394 12.0 356.225891 29.0 356.265808 16.0 357.23111 15.0 382.241211 29.0 400.25061 999.0 401.255798 77.0 432.275391 407.0 433.278412 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330184 PEPMASS=861.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 114.0185 Da; putative annotation: N/A; putative formula: C2H2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330184 SCANS=8645 99.052399 31.0 109.011398 41.0 112.986504 508.0 113.024803 245.0 115.564796 40.0 119.034302 189.0 131.033005 64.0 143.031799 74.0 149.048996 43.0 161.044006 187.0 167.032898 146.0 179.056702 263.0 185.035095 39.0 205.034302 39.0 221.066498 398.0 222.057693 39.0 243.053207 78.0 251.060699 77.0 261.032288 37.0 263.075287 140.0 269.022705 45.0 314.386688 31.0 323.102203 85.0 341.093414 59.0 343.100098 27.0 345.114014 30.0 359.777496 51.0 359.985413 58.0 369.092102 50.0 386.095215 28.0 423.150787 37.0 485.14209 293.0 485.212402 30.0 489.1138 47.0 503.160309 90.0 585.202881 136.0 586.153076 31.0 586.20343 34.0 607.210388 37.0 647.202698 999.0 648.201111 53.0 651.636414 34.0 665.220215 107.0 669.184814 104.0 670.186218 39.0 747.249084 727.0 748.257996 148.0 749.280029 35.0 769.225525 67.0 792.235413 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330185 PEPMASS=347.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyhexyl .beta.-D-glucopyranoside (delta mass: 68.0258 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330185 SCANS=8646 55.018799 131.0 57.034599 96.0 59.0112 74.0 59.013901 999.0 69.034599 45.0 71.013901 813.0 73.029503 295.0 83.013901 248.0 85.029503 414.0 86.000801 83.0 89.024597 75.0 95.013901 58.0 99.009003 61.0 101.024399 733.0 101.030602 67.0 111.008301 49.0 113.024498 269.0 149.324905 46.0 161.046097 79.0 175.711105 45.0 180.462296 44.0 209.1194 56.0 347.170807 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330186 PEPMASS=495.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 328.1284 Da; putative annotation: N/A; putative formula: C15H16N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330186 SCANS=8647 59.013802 12.0 71.014 15.0 73.029404 11.0 78.959 27.0 81.0345 27.0 91.461998 29.0 96.969398 16.0 108.021698 999.0 109.021896 14.0 109.029503 347.0 123.0448 48.0 152.011505 595.0 153.019501 119.0 153.092102 29.0 167.035004 287.0 199.134094 59.0 315.072998 45.0 451.160492 103.0 477.140808 14.0 495.1539 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330187 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 90.032 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:5932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330187 SCANS=8648 103.055199 38.0 105.069504 15.0 115.055099 48.0 119.053299 16.0 121.031097 16.0 130.039795 89.0 130.052307 25.0 131.050903 34.0 133.036499 34.0 137.023407 70.0 158.038803 244.0 159.043793 999.0 160.051697 591.0 161.060394 28.0 189.056 31.0 204.038101 212.0 234.055695 239.0 249.074295 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330188 PEPMASS=228.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 45.9304 Da; putative annotation: N/A; putative formula: H-2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330188 SCANS=8649 82.959702 25.0 89.023499 21.0 90.026497 19.0 101.023598 38.0 102.026802 43.0 120.037003 12.0 164.063599 35.0 167.143204 36.0 181.070694 179.0 182.074203 999.0 183.075607 13.0 201.001602 28.0 210.149399 12.0 211.133301 63.0 216.4478 18.0 228.012604 292.0 228.033203 19.0 228.159805 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330189 PEPMASS=639.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 302.166 Da; putative annotation: N/A; putative formula: C16H23N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330189 SCANS=8650 60.1194 128.0 65.471298 151.0 91.016197 143.0 97.838997 158.0 119.042099 162.0 119.049103 999.0 120.080101 172.0 124.0756 284.0 135.043701 205.0 143.049805 374.0 145.028702 691.0 149.049393 175.0 149.060196 717.0 173.059998 621.0 175.039597 481.0 187.039703 300.0 217.051193 479.0 236.550201 196.0 337.109009 752.0 337.5448 199.0 415.127686 188.0 508.188385 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330190 PEPMASS=402.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 209.1787 Da; putative annotation: N/A; putative formula: C13H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330190 SCANS=8651 59.012501 408.0 60.139 92.0 62.507401 84.0 63.282001 101.0 66.072502 89.0 71.012497 232.0 71.234398 96.0 72.991997 555.0 73.028297 106.0 75.141899 108.0 85.028099 146.0 89.023102 247.0 101.022903 137.0 103.0028 249.0 113.023201 647.0 115.634804 134.0 131.034103 255.0 167.827606 115.0 193.035202 999.0 316.110413 131.0 320.585999 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330191 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 238.0692 Da; putative annotation: N/A; putative formula: C11H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-82_NEG:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330191 SCANS=8652 202.0625 19.0 207.051102 23.0 233.081207 28.0 234.083099 26.0 329.140106 992.0 341.138702 999.0 341.17099 21.0 359.149414 233.0 375.144287 14.0 387.143005 40.0 399.14151 25.0 401.161987 30.0 402.161591 85.0 404.14859 18.0 405.151489 42.0 406.158203 30.0 417.154114 90.0 419.169098 40.0 420.175507 132.0 421.179504 25.0 482.090515 11.0 507.184814 29.0 520.193787 27.0 521.201294 294.0 536.187317 16.0 537.197876 19.0 549.188477 20.0 551.209778 299.0 552.210022 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330192 PEPMASS=461.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenylethyl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 45.9714 Da; putative annotation: N/A; putative formula: H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.40.HWS1_neg:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330192 SCANS=8653 71.013702 10.0 72.016899 11.0 85.030403 12.0 87.009499 13.0 89.024803 124.0 101.024902 182.0 113.025902 15.0 119.035599 28.0 130.082001 10.0 131.035797 132.0 135.045105 14.0 143.035995 14.0 149.045898 650.0 150.048492 26.0 162.046097 11.0 179.055893 10.0 191.057007 114.0 221.067001 99.0 251.078003 64.0 275.077087 11.0 283.117706 15.0 297.120087 57.0 311.099487 74.0 347.173798 11.0 372.210907 11.0 373.184601 14.0 374.096008 12.0 414.085693 12.0 415.161285 999.0 415.242889 11.0 415.548889 13.0 415.787903 13.0 416.165588 309.0 417.0849 10.0 417.164398 38.0 426.991302 14.0 459.11319 22.0 461.168213 93.0 461.241791 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330193 PEPMASS=190.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 18.0584 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330193 SCANS=8654 118.065399 258.0 128.050903 269.0 144.043198 999.0 146.0625 144.0 172.046005 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330194 PEPMASS=516.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 191.0174 Da; putative annotation: N/A; putative formula: C4H5N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_2-:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330194 SCANS=8655 62.324299 10.0 93.497101 12.0 119.050598 22.0 170.005096 15.0 183.011398 447.0 184.020706 15.0 190.019501 12.0 197.028305 20.0 325.183014 999.0 326.185791 32.0 495.144714 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330195 PEPMASS=747.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 420.2715 Da; putative annotation: N/A; putative formula: C26H36N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:11768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330195 SCANS=8656 56.077599 32.0 56.5956 22.0 57.033699 37.0 58.7645 28.0 59.407799 23.0 61.939899 23.0 63.6166 26.0 71.013199 27.0 83.049698 337.0 84.052902 43.0 95.050102 29.0 96.000099 25.0 96.511597 25.0 98.344704 29.0 108.205902 31.0 109.029404 71.0 109.592903 31.0 112.930199 35.0 112.985397 36.0 121.029297 444.0 125.329903 36.0 126.3741 35.0 129.092804 30.0 147.0448 137.0 155.467499 27.0 177.812302 28.0 179.071304 106.0 191.697205 28.0 192.537292 31.0 195.138794 74.0 205.086807 999.0 206.089798 161.0 210.858307 30.0 239.128998 50.0 261.110596 53.0 269.938202 28.0 327.123901 724.0 328.127197 188.0 435.240112 30.0 460.455505 39.0 532.973694 36.0 719.151672 36.0 725.05957 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330196 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 42.9947 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_02-02:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330196 SCANS=8657 50.132801 29.0 51.4086 25.0 55.631001 26.0 62.230598 27.0 63.667099 27.0 64.998199 36.0 66.034203 391.0 67.3731 31.0 71.013199 43.0 78.958397 34.0 80.9646 283.0 91.546501 29.0 100.773697 31.0 101.079002 29.0 104.530403 34.0 104.732399 33.0 106.992897 145.0 107.006302 29.0 107.050102 133.0 108.020203 112.0 108.045303 999.0 108.048897 63.0 108.988701 271.0 109.029404 149.0 109.048599 55.0 109.065697 40.0 117.625702 29.0 117.938599 31.0 123.044998 77.0 131.508499 30.0 136.016495 39.0 148.069107 31.0 151.026199 236.0 151.039993 276.0 151.088303 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330197 PEPMASS=679.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 338.1225 Da; putative annotation: N/A; putative formula: C24H19P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep3:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330197 SCANS=8658 51.9496 29.0 59.0117 43.0 59.013199 301.0 68.107101 63.0 68.109001 526.0 71.013397 329.0 72.992798 32.0 73.029099 50.0 76.697701 29.0 78.958702 141.0 83.013702 67.0 85.029297 224.0 87.008698 142.0 89.024399 459.0 93.065804 29.0 95.013802 62.0 96.874901 164.0 96.960197 733.0 96.969704 47.0 99.008698 55.0 101.024498 393.0 113.024597 999.0 116.928703 110.0 119.035103 208.0 125.024399 154.0 131.035095 52.0 143.035095 132.0 161.0457 291.0 179.056198 154.0 193.071793 260.0 200.904404 31.0 221.066696 40.0 222.087494 29.0 223.691498 29.0 285.437286 30.0 333.158386 30.0 339.1297 29.0 344.929688 31.0 355.125488 397.0 382.385406 28.0 411.733093 31.0 421.802704 36.0 427.8078 35.0 450.604004 29.0 457.552185 33.0 487.619598 33.0 517.178223 46.0 621.508728 36.0 652.463806 29.0 679.231384 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330198 PEPMASS=435.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 61.9775 Da; putative annotation: N/A; putative formula: C4H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:PPL_Blank_1_neg:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330198 SCANS=8659 83.016602 16.0 331.171814 21.0 347.160614 15.0 355.163391 10.0 357.142914 16.0 373.166504 284.0 375.144989 399.0 391.170013 47.0 417.138306 39.0 435.142792 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330199 PEPMASS=1213.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ouabain CollisionEnergy:102040 (delta mass: 630.2908 Da; putative annotation: N/A; putative formula: C32H46N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330199 SCANS=8660 89.023201 45.0 94.262703 36.0 101.022903 78.0 103.038597 48.0 113.761902 39.0 127.342102 35.0 134.581207 38.0 163.060699 52.0 177.054504 44.0 179.070297 151.0 291.176514 72.0 303.136505 46.0 303.1716 114.0 309.186401 100.0 331.153198 61.0 353.175507 262.0 371.187103 623.0 401.195312 97.0 419.208191 412.0 437.219788 287.0 547.576111 37.0 583.175781 62.0 583.276489 999.0 737.04187 39.0 952.411621 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330200 PEPMASS=387.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 194.1403 Da; putative annotation: N/A; putative formula: C7H14N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060041:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330200 SCANS=8661 95.787003 19.0 97.143799 22.0 99.132301 21.0 102.414803 22.0 110.730003 22.0 113.0243 44.0 118.498596 20.0 122.362602 23.0 122.896301 21.0 131.035202 39.0 131.432098 26.0 131.453293 27.0 131.4655 36.0 131.476593 29.0 131.488602 31.0 131.495895 69.0 131.500305 85.0 131.506393 45.0 131.524506 65.0 131.537399 68.0 131.598206 21.0 131.616501 28.0 134.524796 21.0 137.672104 19.0 139.2892 20.0 139.505203 22.0 141.529694 20.0 173.9552 25.0 175.0242 39.0 176.257401 21.0 193.035202 999.0 198.6978 40.0 211.133896 49.0 215.086395 22.0 237.171707 19.0 237.921707 22.0 244.244598 21.0 246.515793 19.0 257.468506 23.0 288.771698 23.0 294.878296 23.0 300.126801 51.0 303.970215 22.0 304.46759 22.0 328.775513 25.0 343.175903 55.0 349.099304 19.0 355.172394 35.0 365.047394 21.0 369.156189 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330201 PEPMASS=833.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 654.3457 Da; putative annotation: N/A; putative formula: C43H46N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330201 SCANS=8662 52.4841 187.0 58.503101 213.0 59.0131 999.0 64.044998 187.0 64.736801 193.0 71.0131 591.0 86.232498 206.0 89.0243 440.0 101.0242 545.0 113.024597 520.0 114.086403 204.0 114.399597 236.0 179.055603 281.0 184.692703 209.0 188.106995 253.0 245.730392 251.0 328.268005 234.0 476.713013 226.0 493.487701 236.0 497.897705 277.0 801.576111 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330202 PEPMASS=1069.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 890.4716 Da; putative annotation: N/A; putative formula: C53H66N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330202 SCANS=8663 59.012901 944.0 66.661797 211.0 71.013 788.0 89.023804 390.0 90.628899 224.0 91.889198 385.0 101.0243 628.0 113.0242 346.0 135.730698 240.0 179.056396 304.0 221.066605 317.0 418.205811 256.0 453.231903 442.0 466.13559 278.0 508.7211 321.0 615.282288 999.0 732.722107 299.0 845.604675 254.0 874.28418 346.0 886.641907 305.0 981.601013 309.0 1060.434204 322.0 1065.150635 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330203 PEPMASS=723.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 58.545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I48:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330203 SCANS=8664 78.960602 45.0 96.969902 55.0 128.034607 32.0 179.055099 15.0 287.140686 38.0 341.11499 67.0 383.122803 133.0 436.262604 128.0 443.139893 100.0 485.148804 37.0 503.169586 100.0 533.262573 39.0 665.218811 999.0 666.222412 22.0 674.723389 14.0 674.772583 261.0 675.263123 87.0 706.249207 74.0 723.25531 30.0 723.351501 45.0 723.604614 90.0 723.72937 30.0 723.764282 430.0 723.79541 158.0 724.217773 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330204 PEPMASS=801.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 136.045 Da; putative annotation: N/A; putative formula: C8H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330204 SCANS=8665 59.014599 139.0 71.013 84.0 101.024399 119.0 113.028801 69.0 119.035896 38.0 131.034393 75.0 149.046494 53.0 161.046097 188.0 179.056595 373.0 180.066101 47.0 251.085999 41.0 323.097412 141.0 341.110504 582.0 503.172211 293.0 575.183411 198.0 656.201416 45.0 656.224792 178.0 665.216003 906.0 737.22998 118.0 761.250916 999.0 761.578918 384.0 761.617493 108.0 761.918274 168.0 783.383423 122.0 801.37793 197.0 801.417786 148.0 801.438171 123.0 801.490112 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330205 PEPMASS=514.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 189.0558 Da; putative annotation: N/A; putative formula: C7H12NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089739:POOL-_1:scan:4478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330205 SCANS=8666 77.436096 12.0 79.957603 25.0 119.051399 33.0 136.6474 12.0 145.8685 10.0 170.004395 21.0 183.011093 585.0 184.020096 41.0 197.027695 43.0 198.034302 14.0 239.075104 12.0 298.158905 10.0 325.183899 999.0 339.202087 39.0 340.202301 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330206 PEPMASS=433.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 254.2228 Da; putative annotation: N/A; putative formula: C12H26N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330206 SCANS=8667 51.243401 19.0 54.1945 20.0 56.6408 18.0 59.013401 334.0 65.722603 22.0 68.590797 21.0 70.651199 20.0 71.013496 178.0 73.029404 22.0 83.087601 19.0 85.029503 21.0 87.008499 26.0 89.021301 36.0 89.024399 615.0 90.280701 21.0 101.024399 389.0 103.279999 23.0 107.561699 19.0 113.024498 259.0 119.035004 268.0 123.983101 20.0 131.034698 54.0 143.035095 80.0 149.044907 34.0 149.895004 21.0 161.045502 358.0 179.056198 195.0 180.990494 21.0 181.152603 22.0 235.081406 48.0 262.563385 20.0 342.267609 22.0 397.13501 999.0 433.111786 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330207 PEPMASS=460.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fumiquinazoline D (delta mass: 18.0073 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8282:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330207 SCANS=8668 70.287102 32.0 73.518303 16.0 145.039902 387.0 158.663193 12.0 186.063293 23.0 196.069595 35.0 199.0522 64.0 201.066193 71.0 212.079102 30.0 225.052704 158.0 240.078598 999.0 379.155487 22.0 442.153015 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330208 PEPMASS=476.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 170.0949 Da; putative annotation: N/A; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D3:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330208 SCANS=8669 53.5397 35.0 58.029701 66.0 63.758598 27.0 73.011703 43.0 74.024696 292.0 77.1063 28.0 78.959099 43.0 86.024803 42.0 99.056297 224.0 102.895401 28.0 124.675499 26.0 128.035202 547.0 135.056396 36.0 143.046204 889.0 146.046402 33.0 153.066895 62.0 160.007706 137.0 163.178101 28.0 166.098999 32.0 167.082108 30.0 176.327393 33.0 177.035095 102.0 179.045807 222.0 210.0896 204.0 254.078003 239.0 272.088715 422.0 273.849487 34.0 288.066711 67.0 306.043304 54.0 306.076691 999.0 308.070801 45.0 309.006012 31.0 333.2836 30.0 344.757904 29.0 458.348206 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330209 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330209 SCANS=8670 92.051003 39.0 100.0438 282.0 116.051003 999.0 142.066193 577.0 144.079605 48.0 156.070801 353.0 158.097504 203.0 183.092194 109.0 185.1073 658.0 229.098694 610.0 267.086487 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330210 PEPMASS=634.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 441.1423 Da; putative annotation: N/A; putative formula: C23H23NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330210 SCANS=8671 55.017899 24.0 57.033699 72.0 59.013 529.0 67.018097 10.0 71.0131 400.0 72.9925 316.0 73.028801 96.0 75.008102 153.0 79.956802 102.0 80.964699 25.0 83.013298 27.0 84.021103 13.0 85.028999 712.0 86.032501 22.0 87.008301 103.0 89.024002 189.0 92.081802 37.0 95.013496 182.0 96.959801 41.0 99.008499 180.0 101.0242 101.0 103.003502 187.0 107.042702 12.0 107.050102 368.0 108.053497 22.0 113.024399 999.0 114.027901 43.0 115.0037 46.0 117.019096 55.0 129.019501 50.0 130.065994 132.0 131.034897 65.0 133.014297 43.0 146.061203 23.0 157.014404 38.0 165.092102 22.0 174.055801 219.0 175.024704 211.0 187.006805 110.0 193.035202 719.0 194.038696 45.0 203.071198 25.0 226.018005 33.0 245.049896 24.0 248.095993 65.0 283.082214 162.0 284.08551 21.0 350.088287 957.0 351.09201 151.0 385.171692 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330211 PEPMASS=796.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 603.2405 Da; putative annotation: N/A; putative formula: C33H37N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330211 SCANS=8672 59.013599 286.0 63.743698 106.0 71.013901 465.0 72.512299 127.0 72.993103 692.0 85.0299 442.0 89.025002 138.0 95.014801 140.0 101.024803 158.0 103.0047 208.0 113.025497 731.0 116.825699 116.0 132.060699 143.0 137.202194 119.0 193.036102 999.0 205.572693 142.0 313.307404 134.0 472.157898 125.0 613.262024 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330212 PEPMASS=568.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 84.9792 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330212 SCANS=8673 61.988098 13.0 152.990799 54.0 227.030701 32.0 255.230194 999.0 391.218506 13.0 409.242706 13.0 483.276794 876.0 568.26001 100.0 568.414185 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330213 PEPMASS=399.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 238.1931 Da; putative annotation: N/A; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run147:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330213 SCANS=8674 57.033798 11.0 58.005199 20.0 59.013199 118.0 71.013298 403.0 72.992401 28.0 73.028999 91.0 83.013199 32.0 85.029099 129.0 87.008499 32.0 89.0242 260.0 95.013496 24.0 97.029503 13.0 99.008797 52.0 101.0243 354.0 113.024498 256.0 119.034897 120.0 125.024101 11.0 131.034897 15.0 143.035004 40.0 159.0298 60.0 161.045502 499.0 179.055801 63.0 237.186493 17.0 353.37149 14.0 399.238403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330214 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 222.0741 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330214 SCANS=8675 56.081699 24.0 57.032902 34.0 58.004299 36.0 59.012199 999.0 65.206398 27.0 67.815697 23.0 71.012299 806.0 73.027901 54.0 82.528 30.0 84.221703 29.0 85.028099 148.0 89.022903 839.0 101.022903 618.0 113.022797 241.0 119.033401 40.0 130.119598 28.0 131.033997 248.0 149.044693 248.0 166.052902 64.0 179.1297 26.0 181.464493 26.0 190.660095 32.0 191.055099 147.0 223.112396 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330215 PEPMASS=448.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 255.0745 Da; putative annotation: N/A; putative formula: C11H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330215 SCANS=8676 56.2243 117.0 57.033199 100.0 59.009998 132.0 59.012402 932.0 66.769402 107.0 67.566704 104.0 71.012398 448.0 72.991699 953.0 73.028099 155.0 85.028 641.0 89.022903 395.0 95.012703 166.0 101.023003 338.0 103.002296 403.0 113.023201 999.0 133.013306 267.0 193.034698 522.0 287.465393 129.0 404.120514 236.0 448.109314 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330216 PEPMASS=391.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 212.0684 Da; putative annotation: N/A; putative formula: C10H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330216 SCANS=8677 59.012501 999.0 71.012398 605.0 81.032799 167.0 85.028 230.0 87.111504 185.0 89.023102 258.0 91.738197 186.0 95.012398 201.0 99.9245 210.0 101.022903 278.0 109.0644 239.0 111.007301 421.0 113.022697 215.0 119.033501 222.0 137.023193 197.0 165.054001 175.0 199.944199 182.0 229.071198 353.0 237.521393 168.0 260.269714 175.0 287.96579 177.0 391.124298 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330217 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 88.0157 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:3550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330217 SCANS=8678 55.428398 37.0 69.861397 153.0 71.069504 36.0 80.352402 35.0 82.004601 46.0 92.025398 69.0 95.012398 107.0 96.779602 75.0 97.064301 39.0 103.722 32.0 107.556099 33.0 108.020401 180.0 121.027802 53.0 123.007202 55.0 136.015305 324.0 151.038803 454.0 151.111099 51.0 177.054199 115.0 177.091003 40.0 179.0327 47.0 193.049393 384.0 195.0289 41.0 195.065994 239.0 195.081299 38.0 195.102005 196.0 221.116501 47.0 239.019501 370.0 239.055496 999.0 239.092194 93.0 239.128006 199.0 239.165497 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330218 PEPMASS=1025.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 684.2328 Da; putative annotation: N/A; putative formula: C38H40N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330218 SCANS=8679 71.012497 126.0 72.991699 15.0 85.028099 14.0 87.007103 23.0 89.023102 234.0 101.0233 122.0 112.525299 10.0 113.0233 88.0 119.0336 101.0 131.033707 17.0 143.033798 24.0 149.0448 12.0 161.044495 40.0 179.055496 118.0 341.108887 999.0 342.111511 12.0 683.223877 13.0 841.249512 11.0 981.633423 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330219 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 192.1365 Da; putative annotation: N/A; putative formula: C10H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330219 SCANS=8680 58.870098 14.0 59.016499 233.0 59.025398 86.0 71.015999 103.0 71.028099 38.0 74.025703 109.0 88.043404 64.0 89.026299 510.0 101.025101 46.0 113.023399 82.0 123.049202 40.0 143.072998 22.0 147.115997 39.0 149.046402 244.0 151.118607 11.0 158.038696 23.0 163.096893 12.0 191.109497 182.0 209.119797 53.0 222.060898 54.0 254.207397 58.0 266.052704 67.0 268.061188 15.0 279.196503 121.0 280.240112 91.0 281.086609 23.0 282.092712 69.0 297.094208 70.0 297.220001 63.0 297.253113 63.0 298.145294 47.0 298.219513 63.0 323.179199 82.0 341.093292 51.0 341.113495 50.0 341.181488 999.0 341.229706 117.0 341.252197 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330220 PEPMASS=447.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 268.1669 Da; putative annotation: N/A; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330220 SCANS=8681 59.018799 546.0 71.016602 451.0 87.0625 143.0 89.025597 505.0 101.025101 102.0 113.024902 271.0 119.032501 333.0 237.149506 78.0 267.160309 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330221 PEPMASS=325.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_11:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330221 SCANS=8682 66.033798 15.0 82.028702 24.0 108.044403 12.0 110.023804 595.0 111.018997 285.0 117.018303 21.0 124.000702 174.0 132.029297 21.0 140.034393 105.0 152.0345 202.0 153.029694 131.0 182.045197 17.0 193.022507 20.0 200.056 746.0 243.062103 999.0 260.022888 61.0 282.005188 122.0 325.184204 148.0 325.311005 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330222 PEPMASS=667.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 438.0795 Da; putative annotation: N/A; putative formula: C17H14N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330222 SCANS=8683 78.957603 999.0 96.968201 489.0 110.034698 38.0 113.0345 11.0 133.014206 103.0 138.979095 19.0 150.041 703.0 150.050293 10.0 150.978897 17.0 158.924393 87.0 174.978806 44.0 192.9897 35.0 211.000504 275.0 216.051697 11.0 230.008606 49.0 246.062805 18.0 272.957001 37.0 304.033203 23.0 322.044312 124.0 344.039795 70.0 362.050507 33.0 383.999512 23.0 388.05191 11.0 569.114075 29.0 587.12738 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330223 PEPMASS=887.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.2416 Da; putative annotation: N/A; putative formula: C52H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330223 SCANS=8684 71.012398 553.0 72.9916 31.0 73.028 89.0 81.032997 16.0 83.012398 49.0 85.028099 161.0 87.007401 125.0 89.023003 999.0 91.7994 20.0 95.012497 42.0 97.027901 47.0 99.007202 73.0 101.023003 793.0 101.0299 15.0 111.007202 25.0 113.014999 14.0 113.023003 506.0 113.031197 13.0 119.0336 445.0 121.028297 15.0 125.023102 205.0 129.017502 16.0 131.033798 115.0 139.039307 21.0 141.018005 17.0 143.033798 149.0 149.044296 37.0 159.028595 13.0 161.044296 233.0 167.034103 18.0 179.054993 478.0 180.057693 16.0 185.044693 21.0 193.069901 64.0 203.056 17.0 221.065796 528.0 222.068695 16.0 245.066605 29.0 249.061707 24.0 263.076385 30.0 337.113892 13.0 355.124695 87.0 383.118896 181.0 407.119202 16.0 425.129608 18.0 517.178406 63.0 545.171875 25.0 679.227417 28.0 736.918091 14.0 841.288574 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330224 PEPMASS=371.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 194.0594 Da; putative annotation: N/A; putative formula: C11H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330224 SCANS=8685 57.034698 43.0 59.014099 130.0 71.014099 98.0 72.993202 19.0 73.0298 12.0 75.009102 218.0 85.0298 153.0 87.009102 91.0 89.024597 43.0 97.0299 14.0 99.009102 127.0 101.024498 26.0 113.025398 12.0 117.0196 11.0 117.034798 12.0 121.0299 75.0 123.0457 31.0 129.019897 219.0 134.037903 229.0 141.019806 21.0 149.061493 66.0 159.031097 57.0 175.040894 54.0 177.041199 999.0 178.028793 12.0 191.072098 34.0 193.028595 18.0 193.051407 726.0 193.074097 22.0 195.051895 823.0 209.064804 32.0 209.087296 82.0 235.062302 41.0 249.063095 80.0 295.083313 36.0 353.090698 27.0 370.868713 18.0 371.099487 532.0 371.185089 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330225 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 298.157 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C2:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330225 SCANS=8686 54.315201 38.0 54.408199 40.0 57.033901 58.0 59.013199 921.0 71.013298 551.0 73.028999 84.0 75.675301 39.0 85.028999 70.0 89.0242 534.0 92.967598 52.0 101.024399 472.0 113.024696 178.0 115.719704 54.0 119.035004 192.0 125.097198 76.0 144.329498 50.0 149.061096 221.0 175.637604 59.0 190.014801 59.0 213.419693 48.0 297.149689 126.0 315.160004 999.0 372.240509 58.0 379.839111 54.0 395.315399 49.0 477.213013 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330226 PEPMASS=629.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 288.085 Da; putative annotation: N/A; putative formula: C15H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330226 SCANS=8687 71.012398 189.0 71.048599 11.0 73.028099 24.0 85.028 35.0 87.007301 171.0 89.023003 381.0 95.012497 12.0 99.043701 181.0 101.023003 228.0 111.007401 11.0 113.023102 145.0 119.033699 164.0 125.023102 58.0 131.033707 24.0 143.033798 80.0 149.044205 19.0 161.044495 45.0 179.055206 160.0 341.108887 999.0 429.124512 16.0 441.161896 19.0 485.151306 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330227 PEPMASS=656.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 477.354 Da; putative annotation: N/A; putative formula: C31H47N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330227 SCANS=8688 59.013802 341.0 64.188202 42.0 71.013802 151.0 78.959198 90.0 89.024399 279.0 101.024803 176.0 104.842003 46.0 113.024498 101.0 119.035004 151.0 129.994598 43.0 139.590698 50.0 152.995605 88.0 159.104202 77.0 253.217606 247.0 285.208405 66.0 286.210205 88.0 335.395203 48.0 431.352905 256.0 432.35611 999.0 476.345001 288.0 656.405518 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330228 PEPMASS=525.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 184.0285 Da; putative annotation: N/A; putative formula: C8H9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RZM_GW-4579-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run579:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330228 SCANS=8689 58.005299 37.0 59.0131 175.0 66.149101 27.0 71.013298 358.0 85.029198 117.0 87.008698 41.0 89.024101 279.0 97.029297 49.0 99.008202 29.0 101.024498 158.0 107.538399 29.0 108.021698 561.0 109.029701 56.0 113.0242 117.0 119.034897 137.0 125.024101 159.0 143.035202 71.0 149.559799 36.0 161.045502 58.0 164.048492 64.0 165.055496 999.0 179.055405 122.0 186.236298 33.0 221.065903 58.0 227.503998 33.0 263.075989 68.0 307.126007 34.0 323.098297 438.0 400.107208 35.0 489.1604 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330229 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 270.0892 Da; putative annotation: N/A; putative formula: C16H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108RM_SKWD-24-1-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run896:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330229 SCANS=8690 50.115799 14.0 53.418201 13.0 59.013199 106.0 71.013397 170.0 72.992699 24.0 85.029404 28.0 89.0242 241.0 93.0345 70.0 101.0242 151.0 113.024399 82.0 119.035103 164.0 121.029198 54.0 125.0243 106.0 126.5644 18.0 131.034607 25.0 137.024506 175.0 143.035095 37.0 161.045898 42.0 179.056107 100.0 199.077393 28.0 203.4039 19.0 209.094193 45.0 221.066299 117.0 227.071304 200.0 263.076385 43.0 323.098206 999.0 350.697815 22.0 368.061798 20.0 388.481415 21.0 443.119385 347.0 457.015198 22.0 551.174194 48.0 574.869812 25.0 611.177673 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330230 PEPMASS=605.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 78.0317 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330230 SCANS=8691 83.050201 52.0 109.029503 27.0 111.045197 53.0 121.029503 391.0 123.045197 63.0 137.024399 102.0 155.035004 104.0 187.061203 50.0 202.078796 24.0 405.119293 68.0 421.114288 11.0 527.155579 999.0 527.193298 12.0 573.161377 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330231 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 146.0365 Da; putative annotation: p-Coumaric acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330231 SCANS=8692 57.033199 20.0 59.012402 41.0 71.012497 26.0 72.991501 31.0 75.007301 245.0 79.9394 11.0 82.959602 16.0 85.028 36.0 87.007202 24.0 89.023102 19.0 91.797302 11.0 91.802002 13.0 99.007103 22.0 101.022797 18.0 119.039902 16.0 119.048798 752.0 119.057602 21.0 121.028 13.0 121.4515 10.0 129.018097 61.0 135.043594 54.0 147.028503 118.0 149.044403 26.0 161.023895 21.0 163.038895 999.0 165.018494 16.0 165.039307 598.0 165.053406 21.0 179.033905 22.0 182.020493 25.0 197.044296 28.0 227.034103 22.0 259.949707 12.0 267.065704 41.0 311.05481 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330232 PEPMASS=637.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 310.1052 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropyl .beta.-D-glucopyranoside; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330232 SCANS=8693 61.987801 36.0 71.013496 15.0 83.050003 309.0 84.053398 14.0 109.029602 79.0 121.029602 348.0 122.032997 26.0 147.045197 171.0 148.048492 16.0 161.060806 89.0 179.071396 91.0 180.0746 12.0 189.055801 18.0 205.087006 829.0 206.090302 115.0 217.087204 17.0 327.12381 999.0 328.127106 231.0 329.130096 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330233 PEPMASS=663.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 470.1529 Da; putative annotation: (2E)-3-(4-((2-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranosyl)oxy)-3-methoxyphenyl)prop-2-enoic acid; putative formula: C21H26O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330233 SCANS=8694 128.034607 16.0 133.619995 11.0 134.034393 103.0 149.061996 65.0 160.014404 43.0 175.0345 13.0 175.039597 26.0 176.044495 13.0 178.025208 125.0 193.049194 999.0 193.083603 21.0 194.051895 44.0 206.047501 14.0 261.112793 66.0 487.138092 32.0 663.195801 62.0 663.242981 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330234 PEPMASS=609.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 460.159 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330234 SCANS=8695 53.974899 23.0 54.5872 21.0 54.6576 24.0 58.503601 25.0 59.009602 34.0 59.012402 535.0 66.605103 25.0 71.012398 495.0 73.027901 75.0 84.384399 28.0 85.027901 82.0 89.0177 60.0 89.023102 999.0 97.028099 54.0 99.007202 130.0 101.023201 231.0 108.173798 30.0 113.023201 171.0 119.033501 81.0 125.023201 521.0 127.0392 33.0 131.033798 247.0 131.070404 48.0 143.033707 73.0 149.044693 404.0 168.042007 101.0 182.702301 34.0 183.065399 118.0 211.097702 32.0 233.066193 52.0 293.088287 70.0 323.099213 90.0 341.604614 34.0 347.098785 69.0 425.130615 63.0 435.512909 40.0 480.301788 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330235 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T3-2-E139_IR002_123:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330235 SCANS=8696 56.960201 162.0 59.0121 745.0 60.6059 209.0 64.883598 147.0 71.0121 999.0 73.027901 224.0 85.027603 197.0 89.022697 238.0 94.372803 201.0 99.007301 288.0 99.941704 174.0 101.022903 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330236 PEPMASS=522.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 302.1326 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330236 SCANS=8697 54.585999 12.0 55.017601 38.0 56.496601 10.0 57.033199 27.0 59.012402 894.0 69.032799 15.0 71.012299 206.0 76.672798 12.0 78.957497 18.0 80.3396 11.0 82.028297 14.0 83.012497 60.0 85.027802 156.0 86.217201 11.0 87.007103 46.0 89.022797 281.0 89.028702 17.0 95.012497 19.0 100.038696 999.0 101.022697 626.0 102.482201 12.0 107.062103 11.0 107.631104 10.0 112.038498 20.0 113.022697 139.0 113.902298 12.0 119.033203 427.0 129.017807 30.0 142.049103 71.0 152.994598 16.0 157.012695 51.0 160.059799 100.0 170.252197 12.0 194.937698 31.0 217.002304 26.0 220.081406 46.0 223.695297 15.0 276.940094 45.0 301.127197 564.0 302.131805 23.0 317.904114 12.0 358.891907 25.0 358.944305 16.0 461.864594 28.0 479.872314 24.0 522.214294 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330237 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0427 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_189NEG:scan:2276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330237 SCANS=8698 53.2812 67.0 53.630402 89.0 61.7253 70.0 64.326302 69.0 68.492104 72.0 71.014099 371.0 72.993301 118.0 73.0298 120.0 73.966599 63.0 75.009003 155.0 83.014198 88.0 85.030098 642.0 85.309799 71.0 87.009399 480.0 87.0457 564.0 90.612503 71.0 95.014198 322.0 99.009499 359.0 101.024902 130.0 103.004303 78.0 106.846199 67.0 112.986298 123.0 113.025299 999.0 115.004303 118.0 115.036697 98.0 115.040802 900.0 125.025101 128.0 136.895203 76.0 143.035904 360.0 172.965103 82.0 175.026001 163.0 183.028702 168.0 193.036697 125.0 265.108093 80.0 319.069794 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330238 PEPMASS=487.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 244.0705 Da; putative annotation: Asp-Glu; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_37_Top10_NEG:scan:3855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330238 SCANS=8699 82.029602 23.0 82.030296 23.0 83.014198 17.0 110.022202 46.0 110.0233 100.0 110.024399 158.0 110.025497 161.0 110.026604 103.0 110.027702 49.0 111.019402 22.0 111.0205 24.0 111.021599 18.0 113.0242 22.0 113.025398 21.0 140.032394 21.0 140.033997 42.0 140.035599 61.0 140.037201 52.0 140.038696 31.0 153.024399 60.0 153.026199 254.0 153.028 580.0 153.0298 932.0 153.031601 999.0 153.033401 672.0 153.035095 348.0 153.036896 109.0 153.038696 41.0 153.040497 28.0 153.044403 17.0 182.024902 36.0 182.027298 61.0 182.029602 71.0 182.031906 52.0 182.034195 30.0 183.036606 54.0 183.039001 95.0 183.041306 119.0 183.043701 90.0 183.046005 52.0 183.048401 19.0 243.050705 53.0 243.054306 208.0 243.057907 423.0 243.061493 646.0 243.065094 623.0 243.068695 396.0 243.072296 186.0 243.075897 55.0 243.079498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330239 PEPMASS=263.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 174.0157 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330239 SCANS=8700 55.019001 40.0 57.034599 19.0 58.006302 88.0 59.011002 15.0 59.013901 999.0 59.017399 20.0 65.5448 15.0 71.014 894.0 72.993202 146.0 83.014099 32.0 85.029701 131.0 87.009003 33.0 89.018097 17.0 89.019203 11.0 89.024597 684.0 95.014099 30.0 96.646698 15.0 99.008499 63.0 101.024498 391.0 113.024498 234.0 119.035103 239.0 131.035797 19.0 143.034805 18.0 157.703705 14.0 212.224701 12.0 217.2146 20.0 228.198502 15.0 258.828308 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330240 PEPMASS=319.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 184.0595 Da; putative annotation: N/A; putative formula: C6H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330240 SCANS=8701 59.013302 15.0 71.012398 20.0 71.013 36.0 71.013603 51.0 71.014099 42.0 71.014702 24.0 72.9916 32.0 72.992203 62.0 72.992798 89.0 72.993401 78.0 72.993896 47.0 72.994499 18.0 75.005898 16.0 75.0065 49.0 75.007103 159.0 75.007797 306.0 75.0084 454.0 75.009003 422.0 75.009598 263.0 75.010201 115.0 75.010803 27.0 85.039803 27.0 85.040497 41.0 85.041298 39.0 85.042 24.0 87.008499 15.0 113.0243 16.0 113.025497 16.0 117.017601 24.0 117.018799 40.0 117.019997 43.0 117.021202 28.0 135.024094 36.0 135.025604 147.0 135.0271 453.0 135.028595 775.0 135.030106 999.0 135.031601 770.0 135.033096 451.0 135.0345 152.0 135.035995 45.0 135.037506 14.0 147.017502 17.0 147.019196 15.0 183.054001 14.0 319.094208 15.0 319.099609 28.0 319.105011 38.0 319.110413 30.0 319.115814 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330241 PEPMASS=486.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 145.0846 Da; putative annotation: N/A; putative formula: C5H11N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330241 SCANS=8702 54.1703 24.0 54.252201 26.0 55.690201 24.0 58.319302 23.0 59.0131 74.0 69.561501 31.0 69.593002 24.0 69.596603 24.0 71.013496 207.0 73.028999 74.0 78.056297 23.0 79.646202 27.0 79.998901 28.0 83.013603 28.0 89.024101 213.0 89.720299 22.0 97.029404 103.0 97.353401 25.0 101.024399 296.0 102.056297 180.0 108.9151 28.0 113.024399 90.0 115.321404 24.0 119.034798 97.0 119.861603 24.0 122.160202 23.0 125.024498 29.0 127.0513 31.0 129.115295 23.0 129.940308 24.0 143.035095 125.0 144.078003 242.0 161.045502 999.0 179.056 444.0 192.7099 25.0 193.195404 29.0 193.583206 26.0 193.659897 30.0 193.737793 29.0 210.772903 29.0 221.067001 255.0 263.077393 74.0 281.087189 116.0 306.495209 26.0 319.65741 31.0 341.108887 336.0 435.374207 32.0 486.193512 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330242 PEPMASS=823.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 674.2099 Da; putative annotation: N/A; putative formula: C40H30N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330242 SCANS=8703 59.013 511.0 71.012901 783.0 73.028702 289.0 85.028503 533.0 89.023499 824.0 101.023201 499.0 101.719803 324.0 113.0233 970.0 131.033798 999.0 131.070404 970.0 191.056595 454.0 215.591797 271.0 228.010193 288.0 309.190186 275.0 541.419373 278.0 665.828003 332.0 731.426575 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330243 PEPMASS=939.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9886 Da; putative annotation: N/A; putative formula: C4H2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_32.119:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330243 SCANS=8704 241.012695 28.0 255.231796 28.0 303.234192 41.0 391.221893 29.0 553.267273 31.0 772.501221 12.0 857.508789 999.0 939.518372 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330244 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 186.0493 Da; putative annotation: N/A; putative formula: C6H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330244 SCANS=8705 57.035599 142.0 59.014301 999.0 68.9963 93.0 71.013901 274.0 85.029602 81.0 87.008698 47.0 89.0233 547.0 97.0308 222.0 99.005302 100.0 99.046997 162.0 101.024101 63.0 112.986603 106.0 113.0242 399.0 115.040497 27.0 119.033401 109.0 131.035004 86.0 131.073502 29.0 143.037292 135.0 161.045303 159.0 179.056 335.0 184.001404 68.0 185.044495 714.0 305.054199 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330245 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 83.9848 Da; putative annotation: N/A; putative formula: C3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330245 SCANS=8706 59.012901 890.0 71.012802 686.0 73.028198 223.0 75.007698 357.0 75.158997 195.0 85.028397 226.0 88.039398 175.0 89.023399 342.0 90.720497 200.0 91.038696 300.0 101.023201 227.0 101.3666 196.0 128.0336 192.0 130.624603 211.0 133.049698 289.0 158.043503 182.0 164.070007 372.0 186.318298 218.0 191.034897 207.0 191.082504 390.0 235.078903 999.0 235.1064 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330246 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 190.0478 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330246 SCANS=8707 59.012699 389.0 68.7099 27.0 71.012802 441.0 72.991997 32.0 73.028297 35.0 75.007698 119.0 82.385803 26.0 85.028503 81.0 87.007797 221.0 89.016998 36.0 89.023399 999.0 97.003304 43.0 97.028603 58.0 99.007698 40.0 101.023499 230.0 101.127602 31.0 111.0075 70.0 113.023399 660.0 115.038803 32.0 119.033997 146.0 125.023598 49.0 128.033905 32.0 129.018494 70.0 131.034195 112.0 135.514801 25.0 141.018402 59.0 143.034302 180.0 149.044693 46.0 154.061493 29.0 159.029404 81.0 161.0448 416.0 179.055298 227.0 191.054703 64.0 195.050797 54.0 211.485001 27.0 219.051697 32.0 221.066299 33.0 232.593796 26.0 233.066193 71.0 237.063004 31.0 240.036102 259.0 254.7444 30.0 275.501495 30.0 279.046906 128.0 291.076202 32.0 309.083588 45.0 323.058289 46.0 323.098206 389.0 369.102509 428.0 369.148712 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330247 PEPMASS=251.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 88.0521 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330247 SCANS=8708 59.012699 213.0 71.012802 76.0 85.028603 135.0 89.023499 543.0 101.023499 280.0 113.023201 58.0 131.034393 102.0 161.045502 45.0 163.060394 999.0 163.075806 52.0 180.065598 48.0 251.077698 58.0 251.105392 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330248 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330248 SCANS=8709 57.033699 19.0 59.0093 22.0 59.012798 880.0 61.987301 34.0 69.534798 18.0 71.012802 671.0 72.992302 26.0 73.028503 185.0 75.007797 27.0 78.958 37.0 83.012604 88.0 85.028503 234.0 87.007698 67.0 88.039398 21.0 89.023399 842.0 89.028099 16.0 89.0298 20.0 97.028702 23.0 99.007599 64.0 101.023399 999.0 108.565399 19.0 111.0075 30.0 113.015297 28.0 113.023399 333.0 115.0028 27.0 119.033997 253.0 124.407997 17.0 125.024002 22.0 128.034195 23.0 131.033997 225.0 131.070801 23.0 143.033798 35.0 149.044693 52.0 159.028503 25.0 161.0448 137.0 163.060699 68.0 177.076202 356.0 179.055496 41.0 207.070404 21.0 207.087006 844.0 207.109894 24.0 221.705994 21.0 221.727203 16.0 229.095596 17.0 241.011993 70.0 316.001099 15.0 338.988403 24.0 339.08139 34.0 339.129486 772.0 339.177399 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330249 PEPMASS=734.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 585.1864 Da; putative annotation: N/A; putative formula: C24H47N3O-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330249 SCANS=8710 54.8652 276.0 56.871799 254.0 58.32 220.0 59.012901 739.0 59.486301 238.0 60.7477 212.0 71.012901 998.0 73.028503 770.0 85.028198 556.0 85.974701 229.0 89.023598 985.0 101.023598 751.0 113.023697 593.0 128.034302 567.0 131.034393 999.0 136.999893 235.0 147.785202 232.0 149.045395 334.0 150.246201 263.0 165.902206 255.0 168.178299 243.0 221.651703 512.0 263.075012 260.0 275.248901 240.0 280.710907 243.0 431.126709 286.0 435.1633 230.0 632.231873 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330250 PEPMASS=589.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.129 Da; putative annotation: N/A; putative formula: C26H22O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330250 SCANS=8711 57.0336 13.0 58.568298 10.0 59.012901 178.0 66.917 10.0 69.357803 13.0 71.0131 71.0 71.318298 10.0 75.008102 151.0 85.028999 420.0 85.033897 21.0 87.0084 48.0 87.177101 12.0 89.024101 28.0 93.6362 10.0 95.013496 177.0 99.008598 142.0 102.306503 11.0 103.003601 57.0 107.050003 220.0 107.742798 13.0 113.024399 999.0 114.028099 15.0 115.0037 25.0 117.0196 64.0 119.1922 12.0 129.019501 47.0 157.014404 20.0 175.024597 202.0 194.0457 13.0 197.828003 14.0 216.028397 24.0 265.07019 26.0 283.082397 663.0 284.087189 48.0 301.227692 12.0 332.287292 12.0 349.053589 104.0 502.828308 13.0 589.15033 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330251 PEPMASS=1437.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (17E)-3-((3-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycarda-5,17-dienolide (delta mass: 742.3609 Da; putative annotation: N/A; putative formula: C40H51N6O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330251 SCANS=8712 87.008301 24.0 89.024002 151.0 97.0289 49.0 99.008904 18.0 101.025902 122.0 113.024498 82.0 119.033699 55.0 131.036697 82.0 143.040802 41.0 159.029495 38.0 159.639999 18.0 161.045807 207.0 165.049805 22.0 178.987701 18.0 179.055405 309.0 180.974899 17.0 200.993195 13.0 221.067703 390.0 263.047791 16.0 263.078613 111.0 263.348389 13.0 306.865509 18.0 324.441589 15.0 328.079315 12.0 332.152008 16.0 334.080292 12.0 345.014801 14.0 353.216095 14.0 372.227203 18.0 373.126495 12.0 373.466003 13.0 385.213104 17.0 486.825714 11.0 533.280823 21.0 573.866028 13.0 693.342529 24.0 694.465088 17.0 695.331787 999.0 696.053284 16.0 696.269226 11.0 696.338013 237.0 697.33252 68.0 699.487976 14.0 720.328674 20.0 731.316589 31.0 741.351074 12.0 793.285889 11.0 799.527588 18.0 1104.025146 17.0 1153.079712 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330252 PEPMASS=279.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-His (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:8649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330252 SCANS=8713 67.0299 38.0 73.039703 72.0 73.040001 213.0 73.040298 365.0 73.040604 464.0 73.040901 352.0 73.041199 201.0 73.041496 62.0 74.024002 78.0 74.0243 140.0 74.024597 192.0 74.024902 156.0 74.0252 91.0 80.037498 56.0 80.037804 76.0 80.0382 61.0 80.038498 35.0 81.0448 84.0 81.045097 216.0 81.045502 358.0 81.045799 422.0 81.046204 304.0 81.046501 167.0 81.046898 52.0 93.044899 71.0 93.045303 127.0 93.045799 175.0 93.046204 148.0 93.0466 88.0 110.070099 37.0 110.070702 150.0 110.071198 455.0 110.0718 778.0 110.072304 999.0 110.0728 767.0 110.073402 446.0 110.073898 148.0 110.074501 42.0 154.060593 51.0 154.061493 90.0 154.062393 115.0 154.063293 86.0 154.064301 47.0 167.094299 36.0 211.080597 103.0 211.082001 201.0 211.083496 299.0 211.0849 282.0 211.086395 175.0 211.087799 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330253 PEPMASS=387.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-His (delta mass: 119.9595 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:1_b1t1_blank:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330253 SCANS=8714 59.2733 45.0 71.722397 43.0 81.044601 54.0 93.044701 60.0 110.071404 306.0 121.7771 43.0 129.102402 107.0 130.086105 84.0 154.061493 206.0 166.551498 43.0 169.0979 102.0 205.144806 50.0 223.156906 165.0 232.395096 87.0 260.887299 41.0 267.146301 999.0 302.692505 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330254 PEPMASS=411.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:12_DHA_acid_H2O2_phosphite:scan:4300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330254 SCANS=8715 61.1301 29.0 71.050003 193.0 81.968002 28.0 84.990402 35.0 85.626503 27.0 85.915199 32.0 87.226997 27.0 97.797501 31.0 101.0242 867.0 101.685402 37.0 115.039902 81.0 127.040001 35.0 129.057907 33.0 133.102203 164.0 135.117798 68.0 162.356293 37.0 174.2724 33.0 241.196198 50.0 242.750397 33.0 281.227814 509.0 299.238586 39.0 325.217499 127.0 343.228302 999.0 365.880798 37.0 373.404297 32.0 406.542114 34.0 411.215912 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330255 PEPMASS=1014.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 694.433 Da; putative annotation: N/A; putative formula: C41H50N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330255 SCANS=8716 126.090897 13.0 130.085907 43.0 161.0961 12.0 163.111603 637.0 191.106903 20.0 276.196594 64.0 320.186493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330256 PEPMASS=553.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 360.1272 Da; putative annotation: N/A; putative formula: C15H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330256 SCANS=8717 57.988899 23.0 58.610802 27.0 59.013302 268.0 71.013298 33.0 86.240196 27.0 89.024002 72.0 101.024101 50.0 102.997299 58.0 103.0037 689.0 117.251602 30.0 119.0354 32.0 193.0354 999.0 284.250092 30.0 302.999603 30.0 373.59729 33.0 404.757507 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330257 PEPMASS=645.491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 332.2739 Da; putative annotation: N/A; putative formula: C21H37N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A5_149:scan:2749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330257 SCANS=8718 56.2817 21.0 60.582802 21.0 64.625099 28.0 68.169899 24.0 68.551498 24.0 70.952301 24.0 72.051498 24.0 79.054802 68.0 107.049896 143.0 134.1362 27.0 138.263702 25.0 173.097107 37.0 179.107407 221.0 245.154999 122.0 311.201508 177.0 313.217194 999.0 315.234192 69.0 645.524414 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330258 PEPMASS=365.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 204.0796 Da; putative annotation: N/A; putative formula: C5H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B7:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330258 SCANS=8719 59.0131 38.0 71.013298 275.0 73.028999 82.0 83.013496 21.0 85.029099 99.0 89.0242 19.0 95.013603 21.0 99.008598 33.0 101.0243 171.0 113.024498 156.0 125.024498 13.0 143.035294 15.0 151.039597 10.0 153.019302 198.0 159.029999 42.0 161.045593 264.0 168.042892 999.0 183.066299 773.0 256.074005 20.0 271.097687 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330259 PEPMASS=581.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.1259 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330259 SCANS=8720 57.0336 38.0 59.012901 115.0 71.013 58.0 72.992401 17.0 75.008003 265.0 83.013199 25.0 85.0289 486.0 87.008202 28.0 89.023697 17.0 95.013397 158.0 99.0084 87.0 103.003304 64.0 111.008499 14.0 113.0243 999.0 114.027603 27.0 115.003502 19.0 117.019203 40.0 121.029297 921.0 122.0327 37.0 129.019196 41.0 157.013702 26.0 175.024597 322.0 265.071686 37.0 283.082214 816.0 284.085693 55.0 297.061615 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330260 PEPMASS=492.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_T:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330260 SCANS=8721 59.013 98.0 63.961601 50.0 64.969398 71.0 71.013199 45.0 71.885101 10.0 85.028801 15.0 89.024101 28.0 95.013603 16.0 101.0242 53.0 113.024399 135.0 119.035004 42.0 120.021301 10.0 139.9935 29.0 141.001602 297.0 141.011902 14.0 149.024399 19.0 150.032501 17.0 161.045898 11.0 164.074707 74.0 197.999802 53.0 198.059494 273.0 240.105896 59.0 284.096405 999.0 285.099609 45.0 298.112 397.0 299.114105 17.0 326.107208 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330261 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 342.1458 Da; putative annotation: N/A; putative formula: C14H23N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097050_n:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330261 SCANS=8722 54.884998 40.0 55.117901 41.0 59.012299 519.0 59.825802 44.0 60.402802 40.0 62.070202 41.0 67.021896 46.0 71.012398 476.0 73.027901 93.0 85.028 201.0 89.022903 406.0 101.022903 177.0 107.842697 55.0 113.023003 105.0 119.032997 47.0 121.028099 76.0 125.022797 81.0 129.696396 51.0 132.293594 46.0 139.038605 76.0 140.0103 61.0 155.034302 129.0 187.076904 48.0 189.956497 48.0 200.802505 51.0 217.893204 52.0 227.070496 490.0 285.611511 54.0 293.084808 55.0 325.108398 67.0 341.105103 83.0 341.141113 75.0 344.127197 104.0 345.134705 189.0 356.129395 107.0 359.112 123.0 359.150513 517.0 371.150513 135.0 374.135986 367.0 389.160797 999.0 521.203796 730.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330262 PEPMASS=385.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-02:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330262 SCANS=8723 57.033699 86.0 59.013 333.0 71.0131 50.0 72.992401 60.0 73.028801 67.0 75.008102 278.0 79.956802 38.0 83.049698 62.0 85.028999 49.0 87.008301 53.0 87.044601 62.0 91.9133 37.0 96.959801 76.0 97.029198 51.0 99.0812 39.0 109.065697 34.0 111.081497 41.0 112.985603 87.0 113.060699 39.0 115.039902 999.0 125.097198 42.0 129.055603 50.0 129.092194 39.0 130.087097 40.0 131.035004 36.0 134.097397 41.0 153.0923 53.0 157.086807 42.0 171.102493 353.0 181.123306 35.0 185.118393 58.0 201.113098 114.0 209.118195 40.0 209.154495 353.0 227.165207 575.0 253.145004 81.0 271.155212 467.0 309.206787 116.0 323.223114 56.0 325.203186 34.0 325.239594 48.0 327.217987 70.0 341.233887 64.0 349.202789 37.0 367.213593 98.0 369.192413 259.0 369.228394 59.0 385.168091 61.0 385.223694 410.0 385.260895 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330263 PEPMASS=220.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 43.9981 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330263 SCANS=8724 74.755997 11.0 78.957497 44.0 82.039703 22.0 84.425697 15.0 86.116898 14.0 91.317001 12.0 93.033302 20.0 94.808403 12.0 99.931297 15.0 107.048599 33.0 110.023598 19.0 121.064499 89.0 123.152802 13.0 131.048904 16.0 133.028 67.0 133.064499 77.0 148.075699 37.0 149.059296 17.0 151.050293 13.0 159.0439 77.0 176.070602 809.0 220.060898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330264 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 202.0841 Da; putative annotation: N/A; putative formula: C9H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330264 SCANS=8725 57.034599 19.0 59.013802 999.0 59.014801 21.0 71.013802 374.0 73.029503 94.0 80.965202 27.0 83.013802 29.0 83.050201 23.0 83.8489 18.0 85.029503 108.0 87.008797 27.0 89.022598 28.0 89.024399 482.0 89.026001 26.0 97.029404 96.0 99.008698 27.0 99.045197 42.0 101.024399 173.0 103.040001 73.0 109.029602 28.0 111.045197 20.0 112.985603 49.0 113.024399 97.0 115.0401 49.0 119.035004 81.0 123.0326 19.0 125.024498 69.0 127.040199 44.0 137.061005 25.0 138.056 138.0 139.0401 56.0 143.035004 25.0 145.050598 277.0 157.050598 28.0 163.061295 53.0 201.070908 155.0 201.076797 35.0 202.078796 583.0 203.082199 50.0 203.086807 62.0 228.5755 25.0 243.087402 164.0 261.097687 27.0 301.991913 20.0 321.135315 20.0 328.987915 19.0 353.994995 20.0 365.088196 36.0 365.124512 60.0 365.160889 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330265 PEPMASS=459.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 280.0904 Da; putative annotation: N/A; putative formula: C9H16N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330265 SCANS=8726 52.241001 76.0 55.203899 76.0 57.776901 80.0 58.379398 84.0 59.012699 999.0 60.002399 70.0 60.993301 80.0 66.481201 77.0 68.101799 91.0 71.012604 724.0 72.667503 78.0 75.721001 74.0 79.463898 84.0 82.152496 74.0 85.028198 189.0 88.986801 220.0 89.023201 512.0 99.090103 81.0 101.023102 468.0 105.534798 91.0 110.733498 91.0 113.023102 114.0 118.929604 384.0 119.0336 197.0 120.377602 84.0 124.664299 100.0 125.023102 118.0 139.400208 89.0 161.044296 92.0 166.915207 78.0 172.475601 77.0 173.820099 81.0 179.055405 228.0 180.796097 111.0 197.481796 82.0 302.371307 81.0 341.10791 117.0 415.144104 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330266 PEPMASS=891.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 596.2475 Da; putative annotation: N/A; putative formula: C30H44O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:9996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330266 SCANS=8727 59.013 57.0 71.0131 40.0 83.049599 278.0 84.052902 12.0 89.023804 105.0 93.034103 20.0 113.0242 11.0 131.034698 16.0 149.045197 20.0 189.091797 999.0 190.0952 113.0 295.133698 904.0 296.136993 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330267 PEPMASS=251.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 162.0888 Da; putative annotation: N/A; putative formula: C7H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330267 SCANS=8728 55.018398 89.0 57.0341 73.0 58.0056 95.0 59.013599 999.0 61.9879 91.0 67.130096 41.0 71.013702 835.0 72.992798 193.0 73.029198 118.0 85.029099 259.0 89.0242 653.0 99.0084 64.0 101.0243 775.0 103.155701 46.0 112.642502 46.0 113.0242 326.0 119.034798 308.0 131.034805 60.0 135.030899 49.0 140.055893 47.0 142.196594 58.0 143.033295 70.0 161.044601 100.0 179.055496 67.0 216.588699 93.0 216.611496 89.0 243.470703 44.0 251.113205 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330268 PEPMASS=675.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 500.1405 Da; putative annotation: N/A; putative formula: C20H20N8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330268 SCANS=8729 54.57 21.0 57.034698 25.0 57.446201 24.0 59.014198 94.0 59.7029 20.0 64.554298 24.0 69.035202 35.0 71.014297 89.0 72.9935 37.0 73.0299 208.0 75.009201 28.0 78.452301 22.0 80.526299 20.0 83.014603 23.0 85.0298 352.0 87.003899 15.0 87.009102 976.0 89.024498 36.0 95.014397 56.0 97.0299 92.0 99.009201 30.0 101.025002 81.0 103.040604 143.0 113.024902 507.0 115.004402 152.0 128.596497 25.0 129.019394 43.0 131.035599 102.0 151.054703 24.0 151.906693 25.0 157.015305 244.0 173.046097 63.0 175.025497 999.0 175.045395 36.0 215.057297 20.0 217.036194 334.0 319.068512 88.0 319.115295 23.0 373.315887 20.0 397.094086 23.0 450.939087 26.0 453.094086 23.0 495.101196 227.0 513.112671 111.0 555.122314 102.0 657.154724 181.0 675.154175 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330269 PEPMASS=471.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine-3-monophosphate (delta mass: 125.0118 Da; putative annotation: N/A; putative formula: C5H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330269 SCANS=8730 55.333801 17.0 73.295303 17.0 78.957497 924.0 89.900398 21.0 96.968002 322.0 124.005402 140.0 134.0457 67.0 135.029205 37.0 150.978195 32.0 167.019302 48.0 210.999695 63.0 299.947296 27.0 346.053589 999.0 347.036407 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330270 PEPMASS=504.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 284.05 Da; putative annotation: N/A; putative formula: C8H16N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330270 SCANS=8731 50.649899 10.0 55.017502 25.0 57.0331 36.0 59.012299 616.0 69.032997 11.0 69.628998 11.0 71.012299 93.0 72.991501 18.0 77.7314 11.0 78.957298 52.0 83.012199 42.0 85.027901 397.0 85.033699 23.0 89.022797 199.0 95.012199 43.0 97.027702 27.0 100.038696 702.0 100.898804 14.0 101.022697 401.0 111.0075 11.0 112.038696 47.0 113.022598 999.0 115.002098 17.0 118.724403 11.0 119.033203 265.0 125.022598 270.0 129.601105 10.0 139.001404 19.0 142.048706 49.0 151.024094 17.0 157.012299 97.0 160.059692 78.0 177.050201 10.0 202.070297 21.0 209.138107 12.0 220.082596 18.0 223.1521 15.0 236.979507 37.0 262.091309 50.0 267.069 13.0 283.043396 341.0 284.046387 19.0 291.182587 10.0 298.303406 10.0 400.079407 13.0 504.060608 16.0 504.134888 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330271 PEPMASS=390.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.9096 Da; putative annotation: N/A; putative formula: N4O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330271 SCANS=8732 52.2826 10.0 57.0331 19.0 59.012299 164.0 62.941601 10.0 69.169601 11.0 71.012398 37.0 72.991402 13.0 74.023201 41.0 75.007202 72.0 78.957497 33.0 85.027901 243.0 87.007202 18.0 87.239502 10.0 89.022903 14.0 90.007301 11.0 95.012199 113.0 96.968399 23.0 99.007103 110.0 102.650101 12.0 103.002296 77.0 110.023102 18.0 110.939301 268.0 113.022697 999.0 114.0261 20.0 114.054199 119.0 115.002296 16.0 117.017601 45.0 126.409103 10.0 129.018005 48.0 129.169495 12.0 157.011703 19.0 169.059998 18.0 175.023102 353.0 198.122498 26.0 204.491699 10.0 216.065704 35.0 217.001999 16.0 220.780197 33.0 238.993698 16.0 240.133194 18.0 241.072098 32.0 255.087799 15.0 275.100311 11.0 286.971008 461.0 322.94809 883.0 357.617004 11.0 390.167786 47.0 390.929108 50.0 391.057098 13.0 391.166595 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330272 PEPMASS=425.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 125.0121 Da; putative annotation: N/A; putative formula: C6H-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330272 SCANS=8733 74.005501 19.0 74.023201 61.0 78.957497 386.0 79.956001 13.0 86.0233 18.0 96.967903 999.0 97.039398 34.0 99.055 27.0 100.002502 30.0 105.995102 84.0 116.015999 11.0 120.011002 43.0 124.0056 419.0 128.033493 313.0 138.978806 54.0 141.0289 24.0 143.044403 226.0 145.060699 10.0 146.043793 44.0 151.049606 11.0 152.994202 14.0 153.065308 48.0 160.005203 77.0 167.044601 13.0 169.060501 41.0 171.004501 107.0 172.008499 29.0 175.016495 101.0 176.001694 13.0 176.933701 16.0 179.044495 95.0 185.037704 23.0 185.054901 11.0 197.055206 66.0 198.999405 298.0 203.047897 19.0 210.086304 61.0 226.082306 28.0 229.010696 30.0 253.048996 19.0 254.076797 85.0 272.087189 204.0 282.036407 56.0 286.049286 41.0 288.064514 19.0 300.046814 730.0 301.051605 15.0 304.05899 524.0 306.074799 141.0 425.078186 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330273 PEPMASS=931.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 354.0954 Da; putative annotation: N/A; putative formula: C11H15N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330273 SCANS=8734 287.055786 10.0 289.071014 34.0 407.076385 187.0 408.080994 14.0 425.087189 171.0 426.09021 14.0 451.10379 34.0 577.134521 999.0 578.138123 93.0 593.129517 15.0 755.098328 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330274 PEPMASS=274.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 105.9394 Da; putative annotation: N/A; putative formula: H-1N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330274 SCANS=8735 93.032997 76.0 93.033897 134.0 93.034698 163.0 93.035599 117.0 93.0364 63.0 108.020599 51.0 108.021599 66.0 108.022697 62.0 121.027397 81.0 121.028603 139.0 121.0299 171.0 121.031097 125.0 121.032402 69.0 122.035004 74.0 122.036201 128.0 122.037498 157.0 122.038803 113.0 122.0401 62.0 123.0411 95.0 123.042397 305.0 123.043701 571.0 123.044998 823.0 123.046303 733.0 123.0476 448.0 123.048897 185.0 136.015594 92.0 136.017105 114.0 136.0186 85.0 151.036499 141.0 151.038193 242.0 151.039993 317.0 151.041794 252.0 151.043503 147.0 165.015396 75.0 165.017395 133.0 165.019394 170.0 165.021393 128.0 165.023407 72.0 195.020096 51.0 195.022705 185.0 195.025299 491.0 195.027893 822.0 195.030502 999.0 195.033005 733.0 195.035599 409.0 195.038193 125.0 274.980011 87.0 274.984314 144.0 274.988586 157.0 274.993011 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330275 PEPMASS=743.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384898-01!1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione (delta mass: 372.1171 Da; putative annotation: N/A; putative formula: C18H29PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_RE7_01_2996:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330275 SCANS=8736 132.027298 18.0 168.766602 16.0 187.046997 23.0 213.023407 11.0 230.025696 31.0 240.115707 11.0 249.005798 19.0 258.01889 241.0 269.0065 14.0 269.048889 27.0 271.013 11.0 284.07309 24.0 286.011993 141.0 300.999786 31.0 301.036499 537.0 311.056793 28.0 312.059692 13.0 339.094208 68.0 356.092285 509.0 371.115814 999.0 372.119507 32.0 420.188995 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330276 PEPMASS=483.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 289.9942 Da; putative annotation: N/A; putative formula: C6H10O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330276 SCANS=8737 50.834 28.0 54.565201 25.0 59.013802 171.0 59.0159 30.0 60.062801 29.0 62.800701 32.0 71.013802 175.0 72.992996 199.0 73.029198 42.0 75.008598 60.0 78.9142 37.0 78.9188 778.0 85.029404 300.0 89.0242 177.0 91.000298 31.0 95.013603 91.0 99.008598 78.0 101.024498 73.0 103.003799 198.0 113.024399 869.0 117.018898 53.0 129.019608 75.0 131.034805 110.0 133.013596 44.0 153.070496 78.0 157.013702 45.0 163.025101 45.0 169.065506 85.0 175.024796 174.0 179.790497 32.0 193.018204 30.0 193.035202 999.0 263.007507 64.0 415.21759 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330277 PEPMASS=507.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 314.2198 Da; putative annotation: N/A; putative formula: C18H35PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:6352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330277 SCANS=8738 56.362499 51.0 59.013599 32.0 71.013702 20.0 72.992996 50.0 73.029099 11.0 85.029503 16.0 89.024399 41.0 96.959999 123.0 101.024399 26.0 103.0037 39.0 113.024399 70.0 129.019196 10.0 131.035004 28.0 133.014404 13.0 175.024597 14.0 193.035294 291.0 391.158691 36.0 409.169006 12.0 427.182312 11.0 429.196014 27.0 430.201508 15.0 431.196014 11.0 507.242798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330278 PEPMASS=239.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305058 Ethylbeta-carboline (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330278 SCANS=8739 140.053894 30.0 180.070404 999.0 193.0737 81.0 195.091003 878.0 195.110794 122.0 239.077896 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330279 PEPMASS=1233.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 780.4524 Da; putative annotation: N/A; putative formula: C40H76O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330279 SCANS=8740 71.0121 46.0 72.991501 36.0 73.027802 30.0 73.499702 25.0 77.474403 27.0 85.027901 125.0 87.007401 59.0 95.012497 45.0 95.780197 29.0 99.007401 89.0 101.023399 33.0 102.002701 28.0 103.002296 30.0 103.498299 31.0 113.023102 220.0 148.719498 30.0 153.529297 30.0 175.0233 44.0 225.739899 34.0 275.071991 61.0 277.087097 999.0 281.463715 34.0 348.068787 76.0 453.119507 453.0 516.128174 43.0 563.376526 41.0 605.392029 422.0 1112.463379 36.0 1172.805542 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330280 PEPMASS=401.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13,14-Dihydro-15-ketoprostaglandin A2 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330280 SCANS=8741 77.036003 20.0 77.215599 18.0 80.019699 18.0 83.048698 23.0 87.043701 31.0 88.426399 16.0 94.172096 17.0 94.178001 18.0 95.048698 28.0 107.048599 39.0 109.064598 148.0 113.095497 162.0 121.064499 50.0 123.080299 38.0 125.095703 27.0 126.903603 23.0 135.080704 25.0 137.095795 41.0 140.034302 34.0 151.075302 22.0 153.875 23.0 155.106598 25.0 163.111694 41.0 169.085907 41.0 173.095993 22.0 175.111801 227.0 191.142807 58.0 203.068207 21.0 204.115204 58.0 206.129807 66.0 207.1017 75.0 209.117493 23.0 217.122192 33.0 221.832596 18.0 229.083694 57.0 235.133804 135.0 241.083496 59.0 265.217987 24.0 266.986389 46.0 271.206512 63.0 276.991302 29.0 284.102814 70.0 289.218201 28.0 291.19809 23.0 313.216614 55.0 315.196198 142.0 333.207092 999.0 337.178802 56.0 355.189087 387.0 401.191589 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330281 PEPMASS=902.562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 582.3751 Da; putative annotation: N/A; putative formula: C29H46N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330281 SCANS=8742 126.090698 15.0 130.0858 54.0 161.096207 14.0 163.111496 616.0 191.106705 15.0 276.196808 71.0 320.186615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330282 PEPMASS=911.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 474.1303 Da; putative annotation: N/A; putative formula: C32H18N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330282 SCANS=8743 93.032997 12.0 107.048897 64.0 112.026398 11.0 127.050003 34.0 133.028198 15.0 140.0215 119.0 155.045105 528.0 161.034607 36.0 169.039795 11.0 192.065903 30.0 245.092896 44.0 263.103485 13.0 275.114899 22.0 301.093994 12.0 329.089203 31.0 437.146698 999.0 473.123199 16.0 473.276886 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330283 PEPMASS=461.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 268.1036 Da; putative annotation: N/A; putative formula: C16H16N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330283 SCANS=8744 123.045197 30.0 134.037399 128.0 149.060898 46.0 160.016602 17.0 175.0401 63.0 193.050598 999.0 193.061401 15.0 193.066498 19.0 202.078796 71.0 202.095993 20.0 299.092712 113.0 337.093292 15.0 355.103699 71.0 415.140289 11.0 415.233887 17.0 461.145691 326.0 461.23999 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330284 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 342.1683 Da; putative annotation: N/A; putative formula: C20H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330284 SCANS=8745 57.033699 63.0 59.009602 38.0 59.012798 543.0 68.994698 103.0 71.012802 657.0 72.991898 56.0 73.028503 388.0 83.012802 180.0 83.049202 50.0 85.028397 307.0 87.007599 87.0 89.023399 267.0 95.049202 47.0 97.028503 76.0 99.007698 165.0 99.0438 61.0 101.0158 39.0 101.023399 999.0 103.039001 138.0 109.028297 39.0 109.064598 55.0 111.043999 46.0 112.984596 156.0 113.023399 383.0 115.039101 48.0 119.033897 64.0 123.044197 53.0 125.023697 119.0 125.059998 56.0 131.033905 63.0 143.033707 90.0 159.028793 110.0 161.044998 573.0 163.060394 359.0 165.054901 39.0 165.091293 272.0 167.106903 88.0 177.055496 45.0 205.070801 142.0 218.925903 126.0 313.166107 405.0 314.168793 58.0 315.141998 51.0 315.181488 862.0 316.184204 98.0 459.226501 285.0 460.226196 79.0 461.239899 756.0 462.243988 124.0 505.313904 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330285 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]- (delta mass: 4.3436 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S068:scan:18196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330285 SCANS=8746 109.029099 27.0 132.065506 30.0 171.071899 101.0 171.077499 101.0 171.091995 253.0 175.032806 103.0 183.104996 211.0 188.1073 107.0 197.006302 73.0 231.114197 158.0 271.043396 43.0 281.075714 44.0 297.114502 90.0 355.093506 196.0 355.153992 999.0 355.175293 98.0 355.196014 147.0 356.155212 294.0 356.205902 49.0 357.036896 197.0 357.187805 147.0 359.128113 539.0 359.154297 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330286 PEPMASS=549.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 356.1292 Da; putative annotation: N/A; putative formula: C17H24O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330286 SCANS=8747 57.033199 308.0 59.012501 513.0 66.467201 107.0 71.012398 401.0 72.991699 759.0 73.028198 219.0 74.204399 107.0 75.007202 230.0 79.955902 362.0 85.028099 357.0 89.022499 282.0 91.793602 187.0 96.958801 312.0 99.080299 132.0 101.023003 218.0 103.002296 421.0 111.259399 115.0 113.023201 999.0 115.021103 117.0 118.398201 140.0 131.034103 166.0 150.235504 147.0 174.104095 121.0 179.672699 116.0 190.298996 126.0 193.034698 599.0 193.086502 155.0 240.626999 128.0 273.045013 651.0 373.132385 550.0 429.110413 120.0 549.151978 653.0 549.300415 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330287 PEPMASS=963.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 772.1849 Da; putative annotation: N/A; putative formula: C32H12N28O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:6188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330287 SCANS=8748 72.991402 21.0 85.027802 127.0 101.022697 11.0 111.007202 999.0 117.017799 13.0 129.017807 76.0 135.043503 20.0 154.997192 220.0 173.007904 704.0 179.033707 56.0 191.0186 427.0 300.027588 52.0 301.035004 20.0 353.052002 21.0 609.145874 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330288 PEPMASS=605.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 278.2235 Da; putative annotation: N/A; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:13592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330288 SCANS=8749 53.045898 38.0 54.980099 41.0 55.8885 46.0 57.368301 36.0 60.1633 34.0 66.030701 46.0 67.0868 41.0 68.994797 42.0 72.459297 42.0 74.851601 42.0 76.592697 45.0 83.049698 488.0 90.693802 46.0 91.2174 41.0 109.029297 189.0 112.985497 999.0 115.920601 77.0 121.029297 629.0 122.320999 43.0 130.944 112.0 147.044907 274.0 171.102493 169.0 179.071106 98.0 183.1138 51.0 183.139099 81.0 184.1418 63.0 195.138901 78.0 197.117905 98.0 198.023102 49.0 205.0867 757.0 206.090607 153.0 213.382996 47.0 218.430695 43.0 225.1633 44.0 273.378387 53.0 275.201508 95.0 276.204315 80.0 277.216888 242.0 288.765808 51.0 291.19751 92.0 293.2117 276.0 294.215607 102.0 295.22821 149.0 309.206787 145.0 311.223206 187.0 324.276306 48.0 327.123688 140.0 537.321472 51.0 605.346313 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330289 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 360.1777 Da; putative annotation: N/A; putative formula: C22H24N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330289 SCANS=8750 57.034698 86.0 58.462799 51.0 59.013901 999.0 60.014099 62.0 68.995697 102.0 71.013802 311.0 73.029503 235.0 85.029404 135.0 87.009003 68.0 89.024399 343.0 91.459503 90.0 101.024696 506.0 103.040298 191.0 108.0215 141.0 117.3806 79.0 119.034897 145.0 119.050301 330.0 121.029099 196.0 131.035202 82.0 143.035599 122.0 163.060593 350.0 166.618301 69.0 183.102097 108.0 205.072205 300.0 276.849213 80.0 405.47171 83.0 429.684601 86.0 487.181091 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330290 PEPMASS=491.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 148.0883 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330290 SCANS=8751 55.018799 20.0 57.034599 30.0 59.010799 20.0 59.013901 524.0 68.995796 310.0 69.0345 43.0 71.013901 341.0 73.029503 115.0 83.013901 36.0 83.050201 13.0 85.029602 128.0 87.045197 45.0 89.024498 201.0 91.458298 18.0 95.013901 20.0 97.029503 31.0 99.009003 35.0 101.024399 198.0 112.985802 115.0 113.024597 126.0 115.040497 11.0 117.055801 28.0 119.035004 90.0 119.050102 70.0 121.102303 51.0 125.024498 35.0 131.035004 41.0 135.066299 165.0 143.0354 24.0 149.045395 24.0 150.715897 12.0 151.113403 14.0 159.029907 18.0 161.045593 136.0 161.097794 14.0 163.040207 22.0 165.092102 999.0 179.056305 58.0 179.1082 68.0 180.839294 12.0 207.102798 43.0 233.065903 21.0 279.108185 35.0 297.118988 358.0 303.958008 10.0 313.16449 63.0 321.677704 14.0 445.207886 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330291 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_145NEG:scan:5060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330291 SCANS=8752 63.5201 13.0 68.723297 11.0 82.466904 11.0 92.732803 12.0 105.383102 14.0 116.051498 208.0 142.067398 77.0 144.082993 126.0 156.058807 15.0 166.420502 12.0 188.073303 999.0 210.055496 454.0 213.113205 19.0 241.095901 16.0 256.061493 41.0 256.11969 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330292 PEPMASS=279.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 14.0123 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:8409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330292 SCANS=8753 51.772099 27.0 59.258301 32.0 62.145901 31.0 63.006599 31.0 64.919701 31.0 77.519203 40.0 95.896004 35.0 109.812302 33.0 114.836304 37.0 134.826294 36.0 148.016403 46.0 164.072205 114.0 165.075394 47.0 179.034805 41.0 187.003494 84.0 214.926804 55.0 215.973801 41.0 216.922501 74.0 219.030106 70.0 234.933197 112.0 235.026001 41.0 247.024597 999.0 247.036697 58.0 248.028397 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330293 PEPMASS=699.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 195.9999 Da; putative annotation: N/A; putative formula: C2H5N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330293 SCANS=8754 59.013699 137.0 59.6847 19.0 61.560299 17.0 64.934502 21.0 71.013901 92.0 74.440399 16.0 79.576202 23.0 87.008797 40.0 89.024498 176.0 101.024597 124.0 112.985802 999.0 113.024597 44.0 113.553299 21.0 119.035004 48.0 125.737602 20.0 127.001503 730.0 131.121902 22.0 143.035004 39.0 161.045807 75.0 179.048294 21.0 179.056396 315.0 180.6772 25.0 194.338501 20.0 194.989105 138.0 219.507507 52.0 221.066895 108.0 222.960999 35.0 234.485901 22.0 237.696701 22.0 243.048798 46.0 262.145691 22.0 275.826294 21.0 280.437714 18.0 290.948212 34.0 324.035614 24.0 503.162292 277.0 525.143799 30.0 571.151123 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330294 PEPMASS=425.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 232.1462 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:4137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330294 SCANS=8755 59.013699 161.0 68.997398 33.0 69.034698 39.0 71.013702 90.0 72.993103 202.0 73.029198 87.0 77.780899 35.0 80.702599 34.0 85.0298 200.0 89.023903 42.0 95.013603 47.0 96.959999 999.0 98.308296 48.0 101.0243 51.0 103.0037 60.0 112.819298 34.0 113.0243 305.0 131.034607 83.0 193.035797 323.0 205.160004 39.0 213.472702 114.0 249.148407 46.0 274.267395 38.0 278.536896 44.0 288.60849 39.0 314.34201 39.0 371.416809 40.0 381.172089 83.0 425.166199 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330295 PEPMASS=487.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 64.0175 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_37RZM_BESC-351-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run572:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330295 SCANS=8756 83.050201 63.0 101.024399 15.0 109.029602 25.0 111.045197 142.0 113.024498 18.0 121.029602 13.0 123.045197 235.0 137.024506 87.0 155.035004 223.0 161.045593 97.0 173.045593 38.0 202.078796 44.0 249.149704 11.0 273.097992 17.0 279.160187 13.0 285.098114 58.0 317.087891 58.0 423.129608 999.0 423.15741 14.0 441.140503 16.0 441.213196 10.0 469.135315 67.0 487.218811 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330296 PEPMASS=384.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 215.0438 Da; putative annotation: N/A; putative formula: C9H13NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330296 SCANS=8757 60.917198 69.0 61.987801 186.0 66.968498 68.0 91.7948 62.0 91.944702 68.0 94.785797 66.0 123.044502 177.0 132.052795 69.0 137.062805 70.0 151.039795 999.0 163.741806 61.0 166.942001 62.0 169.050201 695.0 173.454407 72.0 173.462006 240.0 181.250504 75.0 192.315506 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330297 PEPMASS=202.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 43.9819 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330297 SCANS=8758 74.990196 12.0 87.997902 25.0 89.0056 109.0 106.065399 13.0 114.091301 14.0 116.053101 87.0 124.075897 54.0 142.029205 17.0 158.063797 999.0 159.031998 13.0 172.075699 59.0 174.056503 38.0 202.0504 75.0 202.0867 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330298 PEPMASS=967.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 788.3669 Da; putative annotation: N/A; putative formula: C39H56N4O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330298 SCANS=8759 59.013 999.0 71.0131 999.0 85.029099 446.0 87.405899 204.0 89.024002 606.0 101.024101 682.0 113.024597 471.0 124.033997 217.0 142.071503 186.0 148.699402 202.0 179.056595 200.0 216.404205 237.0 221.066299 462.0 259.891907 195.0 319.218597 263.0 364.390106 212.0 401.259613 218.0 409.061005 200.0 502.132385 235.0 967.408691 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330299 PEPMASS=863.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 522.1346 Da; putative annotation: N/A; putative formula: C20H22N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330299 SCANS=8760 59.012402 214.0 61.986698 20.0 71.012398 224.0 73.028099 311.0 78.957603 52.0 83.012299 68.0 87.007202 69.0 89.023003 332.0 91.906403 23.0 92.926399 21.0 96.958504 24.0 96.968201 215.0 97.028198 170.0 101.023003 858.0 107.033798 22.0 113.022903 158.0 115.038597 55.0 119.033699 143.0 125.0233 106.0 131.033401 29.0 140.263901 21.0 143.033905 167.0 156.923904 29.0 160.979202 41.0 161.044495 999.0 167.019897 26.0 176.897095 26.0 176.910995 36.0 178.894608 61.0 178.909103 145.0 179.055298 476.0 221.066193 502.0 263.077911 73.0 280.939789 28.0 281.088409 53.0 322.847809 36.0 323.098511 147.0 340.855896 62.0 341.108887 334.0 358.860901 31.0 383.119812 345.0 400.982208 44.0 443.141113 26.0 485.153687 28.0 503.163513 73.0 545.173279 123.0 669.322876 23.0 707.231873 36.0 709.26178 23.0 782.482178 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330300 PEPMASS=376.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 197.8541 Da; putative annotation: N/A; putative formula: C2H-2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330300 SCANS=8761 59.012402 351.0 71.012299 390.0 73.028 369.0 81.033096 27.0 83.012398 85.0 85.028099 47.0 87.007401 51.0 89.022903 703.0 95.012299 36.0 97.028 248.0 99.007202 19.0 99.043602 15.0 101.023003 825.0 104.958603 24.0 107.033501 11.0 113.023003 296.0 115.038597 76.0 119.0336 249.0 120.945099 11.0 120.9534 128.0 122.950699 19.0 125.022797 48.0 131.0336 65.0 133.049393 13.0 143.033798 213.0 148.948502 894.0 149.044296 35.0 150.945908 20.0 161.044403 999.0 179.055099 651.0 192.942093 15.0 206.939301 26.0 208.936798 64.0 212.973297 48.0 221.066101 713.0 234.934402 36.0 235.935501 12.0 236.932098 75.0 240.968903 87.0 262.929901 386.0 263.077087 109.0 263.103912 10.0 281.088013 62.0 341.108185 93.0 377.085388 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330301 PEPMASS=122.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 55.0042 Da; putative annotation: N/A; putative formula: C2HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:13035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330301 SCANS=8762 65.013 74.0 66.008202 72.0 66.033401 34.0 67.028503 359.0 79.0159 47.0 79.028503 264.0 81.044098 40.0 83.0233 56.0 88.186996 20.0 88.342201 25.0 92.023903 27.0 94.028297 48.0 95.023499 232.0 100.4916 21.0 117.630798 23.0 122.023598 101.0 122.034599 999.0 122.044701 40.0 122.054001 252.0 122.070396 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330302 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 46.065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330302 SCANS=8763 55.4683 29.0 57.033001 78.0 59.012299 210.0 63.685299 29.0 71.012199 57.0 72.991501 119.0 73.028 69.0 75.007301 57.0 78.957497 119.0 83.048698 75.0 85.028099 170.0 87.0075 81.0 87.043602 72.0 96.958702 46.0 96.968002 131.0 97.027802 44.0 97.064499 62.0 99.043503 98.0 99.831703 31.0 100.0326 34.0 109.064102 87.0 111.043098 34.0 113.059402 59.0 115.038597 45.0 117.054199 92.0 127.074699 40.0 129.054596 208.0 130.085999 61.0 139.0392 37.0 143.033997 47.0 145.227203 37.0 146.959702 43.0 153.090897 91.0 169.086899 36.0 171.101898 38.0 179.071198 38.0 185.0121 284.0 187.028702 53.0 197.081604 87.0 201.076706 40.0 213.007706 999.0 215.091797 89.0 217.071594 74.0 217.104996 33.0 241.072205 63.0 241.106995 45.0 259.020111 81.0 259.082611 370.0 259.119202 386.0 259.15509 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330303 PEPMASS=230.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 77.9761 Da; putative annotation: N/A; putative formula: CH2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330303 SCANS=8764 41.001499 33.0 49.005501 15.0 65.036102 611.0 67.015099 746.0 79.953697 19.0 91.016296 470.0 107.007004 15.0 108.018303 19.0 109.025597 999.0 135.007202 256.0 136.013306 153.0 151.035202 77.0 153.019302 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330304 PEPMASS=643.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 468.1478 Da; putative annotation: N/A; putative formula: C18H28O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330304 SCANS=8765 53.197201 12.0 53.259602 14.0 57.034 38.0 57.433701 15.0 57.438 14.0 59.013199 34.0 69.033997 56.0 71.013298 193.0 73.0289 24.0 81.034401 14.0 83.013397 24.0 85.029099 342.0 87.008499 999.0 91.047997 16.0 95.013702 41.0 97.029503 221.0 99.0093 16.0 103.040001 65.0 113.0243 68.0 115.003601 97.0 157.014404 64.0 175.024704 623.0 189.318604 20.0 217.035202 151.0 303.039612 32.0 303.072205 410.0 321.082306 192.0 349.928009 17.0 448.836487 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330305 PEPMASS=561.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 382.4309 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330305 SCANS=8766 59.017101 122.0 71.016197 92.0 89.025398 294.0 101.026001 74.0 113.024902 104.0 119.035797 313.0 125.027802 35.0 131.037094 53.0 143.035904 65.0 149.045593 38.0 161.048096 203.0 179.054596 167.0 279.234589 393.0 281.247986 999.0 282.25351 13.0 297.243713 174.0 308.295807 41.0 561.389587 148.0 561.433899 509.0 561.489075 757.0 561.510315 129.0 561.535828 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330306 PEPMASS=340.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 160.9741 Da; putative annotation: N/A; putative formula: H-1N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330306 SCANS=8767 59.018101 625.0 71.017197 555.0 73.031898 17.0 83.016998 16.0 85.032097 83.0 87.010696 39.0 88.7509 14.0 89.026604 728.0 95.015297 37.0 101.026398 456.0 107.036697 43.0 113.025902 687.0 118.665398 14.0 119.036102 964.0 125.025299 26.0 131.035599 187.0 143.035706 228.0 149.046204 203.0 161.046005 359.0 179.056702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330307 PEPMASS=809.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.1994 Da; putative annotation: N/A; putative formula: C29H34N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330307 SCANS=8768 59.012501 322.0 61.526402 38.0 66.534203 39.0 69.485298 42.0 71.012398 400.0 72.337303 42.0 73.027901 84.0 73.404404 41.0 78.957603 105.0 85.028 94.0 85.861603 39.0 87.001999 43.0 87.007301 60.0 89.023003 999.0 91.055298 46.0 91.798599 307.0 97.027496 69.0 101.023003 618.0 113.023102 483.0 118.563797 47.0 118.633003 38.0 119.0336 374.0 123.511597 39.0 125.022903 150.0 130.772095 42.0 131.033401 88.0 138.703903 43.0 143.033905 114.0 161.044495 257.0 179.055099 588.0 196.233002 50.0 221.065903 464.0 275.310394 47.0 301.067688 46.0 378.281586 47.0 383.119293 348.0 408.378693 54.0 447.003906 54.0 515.515076 47.0 545.171875 108.0 588.6474 64.0 589.291687 47.0 605.297485 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330308 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aristolochic acid C (delta mass: 107.0476 Da; putative annotation: N/A; putative formula: C5H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_79:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330308 SCANS=8769 299.014893 258.0 300.09021 167.0 301.553589 40.0 326.035187 309.0 340.764893 156.0 341.064087 374.0 341.067108 87.0 341.067108 316.0 341.072906 127.0 343.083191 291.0 343.08609 251.0 343.089111 225.0 343.751587 36.0 344.084595 291.0 344.635986 40.0 387.047089 167.0 387.062714 338.0 387.065796 432.0 387.069 272.0 387.072113 254.0 387.075195 193.0 387.075195 999.0 387.081512 414.0 388.076294 120.0 389.222809 225.0 390.615997 94.0 392.656799 36.0 432.939514 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330309 PEPMASS=624.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 445.3636 Da; putative annotation: N/A; putative formula: C23H51N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:6052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330309 SCANS=8770 59.013802 223.0 60.0173 23.0 60.367199 13.0 69.135399 16.0 71.013802 149.0 82.681999 15.0 88.844902 14.0 89.0243 262.0 89.030701 20.0 90.027802 26.0 101.024399 98.0 113.024696 65.0 119.034798 110.0 120.037903 14.0 123.896103 13.0 125.004898 16.0 179.055801 32.0 311.168793 304.0 312.171814 310.0 346.320007 33.0 400.363495 44.0 418.592987 16.0 426.346191 44.0 443.352814 205.0 444.276703 32.0 444.355804 999.0 624.39563 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330310 PEPMASS=458.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 115.0609 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_48_Pool_Hilic_neg-Pool:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330310 SCANS=8771 89.025002 54.0 101.025902 86.0 113.027298 121.0 119.031303 187.0 149.0457 35.0 161.043304 217.0 179.053604 134.0 265.147705 23.0 284.157806 289.0 284.176605 72.0 343.126709 999.0 458.185699 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330311 PEPMASS=182.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 70.0512 Da; putative annotation: N/A; putative formula: C3H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_2:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330311 SCANS=8772 59.012901 12.0 68.994598 58.0 71.012703 10.0 89.0233 18.0 101.023399 11.0 108.044403 116.0 111.055199 23.0 112.050499 999.0 112.057404 19.0 112.071999 13.0 112.984497 165.0 113.054703 37.0 116.994598 58.0 120.044197 13.0 138.018097 10.0 138.054993 542.0 138.065308 21.0 139.058304 34.0 139.091202 25.0 154.097595 57.0 162.999405 14.0 181.070801 26.0 182.027206 13.0 182.0448 178.0 182.074295 21.0 182.092499 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330312 PEPMASS=611.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 270.1465 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330312 SCANS=8773 52.9888 52.0 53.6619 53.0 53.7257 48.0 59.0112 68.0 59.013901 999.0 60.0919 52.0 61.9884 76.0 68.995697 185.0 71.013702 230.0 80.919197 52.0 89.024498 235.0 91.184303 57.0 91.462502 69.0 101.024696 159.0 109.228897 64.0 112.986099 63.0 113.024597 121.0 114.0261 67.0 119.577599 60.0 140.766205 70.0 179.056793 71.0 205.7314 66.0 225.150604 132.0 227.129898 374.0 287.152008 360.0 341.109589 211.0 477.09201 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330313 PEPMASS=561.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.0972 Da; putative annotation: Resveratrol 4'-O-D-glucuronide; putative formula: C20H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_L:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330313 SCANS=8774 59.012901 161.0 71.013199 24.0 75.008102 105.0 80.9645 11.0 85.028999 395.0 87.008202 38.0 89.0243 14.0 93.034203 204.0 93.039703 12.0 95.013603 120.0 99.0084 166.0 103.003601 65.0 113.024399 999.0 114.027702 14.0 115.003899 41.0 117.019203 56.0 129.019394 46.0 157.014297 18.0 175.024796 247.0 212.002701 276.0 250.482101 11.0 253.518295 12.0 269.066711 627.0 561.123779 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330314 PEPMASS=667.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 361.0948 Da; putative annotation: S-Lactoylglutathione; putative formula: C13H19N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_2:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330314 SCANS=8775 53.068901 51.0 56.820599 56.0 68.662201 60.0 71.683296 67.0 78.957397 73.0 86.9897 69.0 128.034103 356.0 143.044403 632.0 146.044205 92.0 160.006104 665.0 177.032806 61.0 179.044907 140.0 197.055603 83.0 210.090393 267.0 254.077606 425.0 272.087494 500.0 288.061615 70.0 306.078186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330315 PEPMASS=315.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 157.0356 Da; putative annotation: N-Acetyl-L-aspartic acid; putative formula: C6H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_53:scan:26480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330315 SCANS=8776 158.001495 918.0 184.186905 338.0 199.028198 64.0 214.014603 804.0 227.060501 999.0 229.037506 817.0 257.031403 195.0 271.048615 922.0 271.051208 696.0 271.051208 722.0 272.048706 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330316 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 88.0524 Da; putative annotation: 1,2,4-Butanetriol; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330316 SCANS=8777 55.018799 114.0 57.034401 57.0 59.013699 809.0 59.015499 61.0 66.835297 27.0 67.647003 33.0 71.013802 432.0 73.029404 375.0 73.914497 29.0 74.991096 31.0 82.241997 31.0 83.014099 54.0 85.029404 231.0 87.008698 135.0 87.011299 31.0 89.024399 260.0 95.013802 50.0 99.008904 82.0 101.024399 477.0 105.055801 93.0 105.439598 29.0 113.024498 290.0 116.582001 33.0 117.019402 480.0 117.382896 30.0 119.035103 105.0 125.024597 39.0 131.035095 37.0 136.991196 37.0 143.0354 59.0 147.904907 51.0 147.913803 105.0 147.923492 104.0 147.932098 67.0 147.942307 37.0 159.030197 96.0 161.039597 33.0 161.045593 430.0 179.056107 44.0 195.584396 33.0 202.078796 999.0 202.095901 190.0 202.100494 136.0 202.106995 44.0 221.066406 124.0 267.108398 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330317 PEPMASS=232.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 79.9607 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:5797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330317 SCANS=8778 65.038803 57.0 65.039299 65.0 65.039803 55.0 67.017899 46.0 67.018402 59.0 67.018898 55.0 97.028801 40.0 97.029701 38.0 109.026604 87.0 109.027702 216.0 109.028801 358.0 109.0299 409.0 109.030899 286.0 109.031998 152.0 109.033096 41.0 135.0065 50.0 135.007904 82.0 135.009399 131.0 135.010895 89.0 135.012405 41.0 153.014099 136.0 153.0159 420.0 153.0177 741.0 153.019501 999.0 153.021301 812.0 153.023102 480.0 153.024902 169.0 197.319595 41.0 204.790894 38.0 214.905701 75.0 214.9086 196.0 214.911606 327.0 214.914597 361.0 214.917603 253.0 214.920593 138.0 214.923599 51.0 214.960495 46.0 214.963501 77.0 214.966507 90.0 214.969498 74.0 214.972504 41.0 231.562195 37.0 232.921707 46.0 232.925003 59.0 232.928406 53.0 233.147705 92.0 233.151093 162.0 233.154404 213.0 233.157806 166.0 233.161194 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330318 PEPMASS=354.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.9117 Da; putative annotation: N/A; putative formula: C3H2N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2603_neg:scan:4210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330318 SCANS=8779 57.034 13.0 59.013302 205.0 71.013496 677.0 73.029198 215.0 80.964996 41.0 83.013603 43.0 85.029297 197.0 87.008598 35.0 89.0243 69.0 95.013802 22.0 97.029404 28.0 99.008698 101.0 101.0243 651.0 113.024399 477.0 115.039902 11.0 118.904099 372.0 125.0242 27.0 129.019302 19.0 143.034897 80.0 159.0298 173.0 161.007401 10.0 161.045502 999.0 189.040298 169.0 225.016693 10.0 308.951813 174.0 311.146088 13.0 355.082489 20.0 355.1185 24.0 355.14389 21.0 355.176392 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330319 PEPMASS=450.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 275.1523 Da; putative annotation: N/A; putative formula: C16H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330319 SCANS=8780 50.558201 37.0 51.801201 35.0 54.1036 37.0 59.013401 147.0 68.905098 43.0 71.013702 81.0 75.008499 167.0 85.029404 236.0 87.008598 71.0 87.509201 42.0 91.000801 40.0 95.013496 63.0 97.075996 43.0 99.008598 98.0 103.0037 85.0 113.016502 61.0 113.0243 999.0 115.004097 57.0 117.018501 51.0 145.117203 51.0 152.1082 177.0 175.024704 314.0 198.273102 47.0 274.145203 698.0 274.173309 89.0 450.182007 240.0 450.2146 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330320 PEPMASS=801.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside (delta mass: 46.007 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330320 SCANS=8781 58.3367 28.0 59.012501 76.0 61.814301 31.0 67.935204 144.0 71.012497 341.0 73.028099 83.0 85.028099 89.0 89.023003 99.0 99.007401 70.0 101.023201 360.0 102.272598 30.0 104.661499 30.0 113.0233 232.0 119.033798 47.0 119.583801 32.0 143.033295 43.0 148.940704 32.0 159.029099 62.0 161.0448 343.0 232.551895 32.0 235.291107 28.0 305.315186 31.0 415.679993 31.0 463.537506 34.0 593.374573 48.0 755.424683 999.0 801.429016 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330321 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ329952 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 79.8601 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_56NEG:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330321 SCANS=8782 51.154301 27.0 51.838001 30.0 52.259998 27.0 53.519299 29.0 54.552898 29.0 54.590801 27.0 62.910599 28.0 70.6567 28.0 79.227699 29.0 79.802696 27.0 79.957397 71.0 82.336098 31.0 85.946701 41.0 90.227097 31.0 97.946602 97.0 98.954399 86.0 113.941803 31.0 114.949303 36.0 122.037498 140.0 122.894302 35.0 123.902298 48.0 129.867706 133.0 129.9366 128.0 141.913101 58.0 142.944504 135.0 152.072098 999.0 157.931305 63.0 174.821701 35.0 175.942505 59.0 186.934601 81.0 187.882401 39.0 187.942398 61.0 220.667603 28.0 232.029297 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330322 PEPMASS=1070.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S)-1,5-Anhydro-1-(4-(.alpha.-L-arabinofuranosyloxy)-2,6-dihydroxy-3-(3-(4-hydroxyphenyl)propanoyl)phenyl)-6-deoxy-4-O-.beta.-D-glucopyranosyl-D-galactitol (delta mass: 357.6177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_2970:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330322 SCANS=8783 174.055206 17.0 315.089111 403.0 316.089203 39.0 342.306885 11.0 357.098694 12.0 362.204315 13.0 383.115692 15.0 401.122009 12.0 402.163696 14.0 447.129303 303.0 448.138214 95.0 489.141113 37.0 515.154785 16.0 516.142273 18.0 533.171387 80.0 534.169983 44.0 581.190674 65.0 582.188477 26.0 695.213501 11.0 712.121582 18.0 712.167908 12.0 713.016602 16.0 713.233215 999.0 713.350586 15.0 713.486511 15.0 714.234619 358.0 715.20813 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330323 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 73.9998 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330323 SCANS=8784 59.0126 846.0 70.3843 266.0 71.012497 479.0 72.991798 207.0 75.007401 882.0 78.957703 129.0 81.033096 169.0 85.028 147.0 85.8069 99.0 87.007401 207.0 89.023102 381.0 96.779701 140.0 99.0075 144.0 125.022697 236.0 129.017899 182.0 164.894699 538.0 177.038803 226.0 205.034302 294.0 237.061203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330324 PEPMASS=196.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:F_24H_Campy_60stepped_1E5_Top5:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330324 SCANS=8785 58.028999 32.0 58.029202 35.0 58.0294 26.0 67.029602 31.0 67.0298 26.0 80.036797 37.0 80.037102 87.0 80.037498 119.0 80.037804 97.0 80.0382 55.0 81.044502 74.0 81.044899 155.0 81.045197 241.0 81.045601 241.0 81.045898 153.0 81.046303 70.0 82.016296 29.0 82.016701 37.0 82.016998 32.0 85.1698 26.0 86.816902 27.0 93.044601 29.0 93.044998 69.0 93.045403 101.0 93.045898 85.0 93.046303 48.0 110.070198 45.0 110.070702 144.0 110.071297 429.0 110.0718 747.0 110.072403 999.0 110.072899 804.0 110.073502 473.0 110.073997 162.0 110.0746 31.0 112.027802 30.0 112.028297 27.0 154.059906 46.0 154.060806 105.0 154.061707 168.0 154.062698 162.0 154.063599 100.0 154.064499 42.0 161.973602 27.0 196.069702 42.0 196.070999 85.0 196.072296 129.0 196.073593 125.0 196.074905 78.0 196.076202 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330325 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Ser (delta mass: 111.0289 Da; putative annotation: N/A; putative formula: CHN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330325 SCANS=8786 58.0303 14.0 74.023399 119.0 74.0354 16.0 88.040398 86.0 104.031799 85.0 114.056 39.0 118.0522 20.0 131.045303 999.0 161.057007 499.0 166.085205 95.0 175.067795 49.0 191.114594 76.0 197.053604 52.0 201.127808 52.0 205.083206 975.0 215.117401 27.0 237.128906 85.0 281.125092 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330326 PEPMASS=1089.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-22:6_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-5.7.9.11.13.15-hexaen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 342.527 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:3121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330326 SCANS=8787 140.010605 11.0 152.9944 12.0 191.180206 10.0 229.195694 40.0 253.217194 35.0 255.233902 101.0 279.232391 62.0 281.247986 115.0 282.252808 29.0 283.242706 317.0 283.265411 78.0 303.2323 127.0 304.236511 12.0 327.2323 999.0 328.237305 17.0 389.209503 13.0 417.240601 11.0 418.273102 53.0 436.2836 215.0 715.573303 15.0 744.551208 11.0 745.558289 13.0 746.510986 658.0 747.519775 19.0 790.541626 18.0 794.575806 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330327 PEPMASS=582.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 255.0742 Da; putative annotation: N/A; putative formula: C11H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:9392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330327 SCANS=8788 62.702999 23.0 66.557503 25.0 69.781097 22.0 71.013298 27.0 74.546997 23.0 83.049797 332.0 88.498901 29.0 91.913399 93.0 103.3535 26.0 109.029602 111.0 112.985603 33.0 115.175003 28.0 118.351898 24.0 121.029404 358.0 122.024803 187.0 125.024399 102.0 136.040695 92.0 147.045395 104.0 160.385803 29.0 169.014206 147.0 174.955902 212.0 179.071701 97.0 205.086807 841.0 205.0961 40.0 206.090607 131.0 216.226196 28.0 226.181595 33.0 242.944107 61.0 267.646088 37.0 275.018585 43.0 298.40799 27.0 300.999115 39.0 327.123688 999.0 328.127014 233.0 329.117096 30.0 459.166412 32.0 460.16861 30.0 552.828613 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330328 PEPMASS=267.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 26.0252 Da; putative annotation: N/A; putative formula: CH2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:4676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330328 SCANS=8789 78.957901 23.0 92.024597 25.0 96.969398 110.0 98.955902 60.0 124.007004 76.0 135.030304 124.0 181.072296 69.0 195.088394 60.0 195.103195 36.0 208.0746 161.0 209.072006 520.0 222.069901 26.0 223.086304 384.0 224.096497 186.0 224.116501 77.0 251.078201 81.0 251.0849 109.0 252.089294 999.0 267.11261 497.0 267.143097 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330329 PEPMASS=887.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208508 CollisionEnergy:205060 (delta mass: 424.1362 Da; putative annotation: N/A; putative formula: C33H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330329 SCANS=8790 151.003693 65.0 163.003693 13.0 178.998596 36.0 202.078796 22.0 226.027206 17.0 227.035095 17.0 243.029907 67.0 254.022095 35.0 255.029907 160.0 271.024689 471.0 272.032593 24.0 283.024811 10.0 285.040497 158.0 286.043793 101.0 287.045898 54.0 300.027405 810.0 301.035309 183.0 461.072388 58.0 462.075806 62.0 463.087311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330330 PEPMASS=659.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 510.1594 Da; putative annotation: N/A; putative formula: C21H34O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330330 SCANS=8791 51.205799 122.0 57.974499 126.0 59.012901 370.0 62.183701 118.0 71.012802 396.0 73.480797 157.0 74.889999 109.0 79.843903 124.0 85.028198 151.0 87.007797 102.0 89.023499 479.0 101.0233 487.0 113.023201 683.0 120.167397 115.0 128.033905 213.0 131.033905 999.0 149.044495 244.0 155.035706 103.0 191.056107 183.0 203.055298 178.0 221.0672 133.0 245.067703 128.0 263.078308 357.0 335.099487 161.0 527.171082 182.0 576.56781 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330331 PEPMASS=618.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 272.0303 Da; putative annotation: N/A; putative formula: C11H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1686_Naive_plus_ABX_liver_P79_20200815025431:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330331 SCANS=8792 63.838501 40.0 64.327202 52.0 66.875198 47.0 70.529404 95.0 78.954803 999.0 79.760803 48.0 84.342201 49.0 86.011299 40.0 96.5382 59.0 96.968697 517.0 104.769798 49.0 111.860397 43.0 119.304604 46.0 119.800499 51.0 150.979004 71.0 158.925003 61.0 169.461395 50.0 180.990204 54.0 199.253098 47.0 271.022614 84.0 346.055389 326.0 489.059387 50.0 618.086975 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330332 PEPMASS=669.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:7940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330332 SCANS=8793 54.3106 24.0 54.643101 23.0 54.672901 30.0 56.644299 25.0 57.033798 72.0 57.7668 30.0 57.993198 26.0 71.013397 34.0 73.925499 29.0 83.049698 43.0 89.023903 60.0 104.798599 30.0 104.945999 32.0 109.029503 76.0 110.778198 32.0 115.543098 31.0 119.050003 37.0 121.029198 185.0 125.0242 126.0 130.446503 33.0 151.039902 40.0 165.055496 999.0 166.058899 46.0 166.520004 31.0 169.014099 295.0 179.071106 639.0 180.074707 69.0 199.163803 37.0 205.087006 116.0 217.014404 63.0 245.009003 93.0 273.00351 78.0 273.780914 32.0 274.467896 37.0 275.019196 51.0 289.070404 51.0 300.998901 69.0 305.029785 79.0 316.922089 39.0 319.009796 91.0 321.025208 43.0 324.941406 35.0 327.124298 221.0 336.256012 40.0 345.134003 578.0 346.136902 180.0 366.185394 36.0 479.936615 34.0 507.187012 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330333 PEPMASS=491.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.1309 Da; putative annotation: N/A; putative formula: C13H25N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330333 SCANS=8794 57.033798 29.0 59.0131 168.0 71.013397 106.0 72.992599 24.0 73.028999 19.0 75.0084 80.0 76.339401 17.0 85.028999 416.0 87.008698 35.0 95.013702 171.0 99.008904 88.0 103.003601 42.0 107.744202 19.0 112.986 22.0 113.024399 999.0 114.028198 80.0 115.003998 41.0 116.018303 109.0 129.020203 25.0 134.0979 28.0 157.014694 29.0 162.524307 21.0 175.024796 301.0 178.018997 32.0 178.088394 40.0 189.056107 24.0 198.060699 90.0 219.0634 148.0 241.124298 41.0 242.0495 253.0 248.097107 30.0 252.807007 17.0 253.124405 35.0 253.986694 22.0 269.075012 25.0 269.13031 24.0 271.133606 245.0 297.115387 110.0 314.071686 90.0 315.087891 32.0 315.123688 352.0 315.156006 23.0 346.895905 18.0 369.575287 24.0 400.111206 139.0 429.820587 18.0 446.115204 29.0 448.516388 20.0 490.215607 23.0 491.155609 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330334 PEPMASS=1067.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380892-01_C26H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester (delta mass: 534.1666 Da; putative annotation: N/A; putative formula: C37H28P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330334 SCANS=8795 101.024002 89.0 117.0336 41.0 119.050499 25.0 123.044502 120.0 145.029099 714.0 146.033096 27.0 147.0448 20.0 163.039993 118.0 205.051498 18.0 207.065094 68.0 225.077103 149.0 265.072906 20.0 307.081909 81.0 501.140289 26.0 533.167114 999.0 534.169617 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330335 PEPMASS=363.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 182.0382 Da; putative annotation: N/A; putative formula: C5H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:4147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330335 SCANS=8796 59.012901 97.0 59.0131 208.0 59.013302 326.0 59.0135 327.0 59.013802 210.0 59.014 100.0 71.012901 254.0 71.013199 580.0 71.013496 929.0 71.013702 999.0 71.014 668.0 71.014297 336.0 71.014603 90.0 72.992599 90.0 72.992897 113.0 72.993202 100.0 73.028999 99.0 73.029297 130.0 73.029602 120.0 73.0299 77.0 85.0289 84.0 85.029297 179.0 85.029602 201.0 85.029999 134.0 87.007896 106.0 87.008301 193.0 87.008698 271.0 87.009102 238.0 87.009499 145.0 89.023499 77.0 89.023903 181.0 89.0243 291.0 89.024696 316.0 89.025101 211.0 89.025497 105.0 101.0233 99.0 101.023804 190.0 101.0243 276.0 101.024803 248.0 101.025299 151.0 113.023903 84.0 113.024399 107.0 113.025002 97.0 181.068802 134.0 181.070007 370.0 181.071106 628.0 181.072296 774.0 181.073502 571.0 181.0746 320.0 181.075806 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330336 PEPMASS=616.914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 455.8683 Da; putative annotation: N/A; putative formula: C16H8O4S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2025_neg:scan:4900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330336 SCANS=8797 55.018398 13.0 57.034 14.0 59.013302 193.0 71.013496 667.0 72.992798 13.0 73.029198 203.0 83.013702 42.0 85.029297 183.0 87.008598 30.0 89.0243 72.0 95.013901 29.0 97.029503 25.0 99.008698 120.0 101.024399 608.0 113.024399 455.0 116.906998 168.0 118.903999 157.0 125.024399 37.0 129.019302 14.0 143.034897 80.0 159.0298 161.0 161.045502 999.0 189.040405 197.0 205.0354 16.0 219.138794 16.0 225.016998 16.0 245.118698 10.0 261.113007 10.0 263.128815 36.0 265.108002 13.0 265.144287 31.0 305.140106 16.0 306.954712 107.0 307.118713 70.0 307.155487 33.0 308.951813 102.0 309.097992 33.0 309.134186 105.0 309.170898 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330337 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330337 SCANS=8798 59.012501 314.0 60.9916 37.0 61.987 42.0 71.012497 254.0 72.991501 46.0 73.027901 109.0 75.007301 54.0 83.012199 68.0 85.028198 198.0 87.007202 68.0 88.986603 312.0 89.023003 697.0 91.8004 58.0 95.012604 37.0 99.007301 55.0 101.023102 410.0 109.028099 55.0 111.007401 61.0 113.023003 225.0 114.055 47.0 116.9272 38.0 119.033798 128.0 121.028099 156.0 135.043594 50.0 135.064896 38.0 136.986801 75.0 137.023102 65.0 139.002396 190.0 153.018402 66.0 153.054703 305.0 161.044495 68.0 171.076904 32.0 173.059601 267.0 181.013397 90.0 182.021103 57.0 197.044693 999.0 198.047897 32.0 208.001007 63.0 239.055603 225.0 261.113098 103.0 269.102692 109.0 283.025391 43.0 284.000397 48.0 284.032196 960.0 285.036285 76.0 299.0755 56.0 301.035187 575.0 302.039001 50.0 341.087311 35.0 477.160309 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330338 PEPMASS=245.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 110.0292 Da; putative annotation: N/A; putative formula: C6H7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330338 SCANS=8799 91.017502 394.0 92.026199 210.0 108.019501 289.0 109.029999 999.0 109.058998 920.0 110.035599 322.0 135.008606 605.0 135.026596 907.0 136.009598 414.0 153.055405 223.0 228.929398 243.0 243.024307 237.0 243.068298 401.0 245.043304 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330339 PEPMASS=335.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 10.0354 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:3714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330339 SCANS=8800 79.9618 42.0 105.722801 55.0 116.255798 36.0 133.090393 57.0 139.021194 40.0 145.501297 55.0 150.039795 48.0 170.017899 46.0 170.087006 48.0 183.013504 515.0 183.105606 37.0 183.1633 43.0 184.010193 63.0 184.033997 46.0 185.0354 56.0 197.029404 85.0 199.054703 37.0 211.043396 40.0 240.252899 42.0 257.242493 47.0 266.19339 48.0 301.599609 37.0 325.185791 999.0 325.248291 77.0 325.292694 83.0 325.351807 53.0 326.188202 241.0 326.233887 59.0 327.195587 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330340 PEPMASS=605.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.3818 Da; putative annotation: N/A; putative formula: C29H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:5779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330340 SCANS=8801 55.8792 17.0 57.0331 18.0 58.930698 18.0 59.012699 185.0 71.012703 118.0 75.007797 257.0 75.0401 18.0 78.0485 17.0 78.958 23.0 83.322601 19.0 85.028503 362.0 87.007698 80.0 89.023399 24.0 95.013 132.0 99.007896 189.0 102.026497 22.0 103.002701 50.0 113.023697 999.0 113.031197 44.0 115.002998 35.0 117.0187 127.0 129.018906 49.0 140.041397 21.0 153.973404 18.0 157.013596 78.0 159.029297 23.0 163.076508 268.0 175.024399 228.0 176.740799 21.0 177.577103 20.0 178.914093 21.0 192.538605 20.0 273.170502 23.0 340.330505 29.0 429.372711 239.0 584.592285 25.0 605.401001 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330341 PEPMASS=413.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:8316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330341 SCANS=8802 57.033798 86.0 59.0131 10.0 71.0131 11.0 101.060501 16.0 109.029198 41.0 115.076401 27.0 121.029297 238.0 122.0327 11.0 123.008598 35.0 125.024002 36.0 151.003296 46.0 165.055496 999.0 166.058899 113.0 169.014099 182.0 179.071198 559.0 180.074707 60.0 187.037506 83.0 201.053299 366.0 202.056793 51.0 205.035507 11.0 205.086807 13.0 211.024796 25.0 219.027405 94.0 223.097595 25.0 233.043503 16.0 313.056305 34.0 345.134186 259.0 346.137787 72.0 347.140411 13.0 367.117096 483.0 368.120911 120.0 369.092712 24.0 369.121307 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330342 PEPMASS=563.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 388.2606 Da; putative annotation: N/A; putative formula: C18H37N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_14:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330342 SCANS=8803 57.033401 27.0 59.012699 117.0 62.586201 18.0 62.5896 33.0 66.486397 15.0 68.994301 28.0 70.608498 14.0 71.012802 134.0 72.991798 41.0 73.028297 15.0 74.019402 16.0 75.007599 186.0 85.028397 389.0 87.007103 68.0 89.022797 60.0 95.012604 92.0 96.958397 17.0 99.007698 191.0 103.002403 89.0 109.161797 17.0 111.007301 24.0 112.984703 127.0 113.0233 999.0 114.026299 19.0 115.001801 55.0 117.018204 91.0 118.427299 17.0 129.017395 68.0 149.043198 17.0 150.066605 34.0 157.012405 40.0 163.0755 257.0 175.023697 344.0 199.720703 14.0 208.052994 16.0 231.828003 16.0 314.984711 20.0 334.990814 22.0 337.309296 28.0 343.244293 16.0 354.994385 21.0 387.248596 696.0 388.252289 88.0 398.998993 16.0 462.980713 18.0 501.287292 18.0 517.226013 29.0 532.218628 15.0 562.315918 194.0 563.288025 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330343 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 58.0381 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_45:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330343 SCANS=8804 196.065002 313.0 197.071793 999.0 225.0634 290.0 226.067993 629.0 240.078705 547.0 243.681305 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330344 PEPMASS=1035.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 694.2204 Da; putative annotation: N/A; putative formula: C28H38N8O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330344 SCANS=8805 59.014099 131.0 71.014198 250.0 78.994301 60.0 84.824699 62.0 89.024803 390.0 101.025002 320.0 113.024803 269.0 116.737999 63.0 119.035698 182.0 131.035904 133.0 143.035904 138.0 158.185593 67.0 161.046707 298.0 179.0569 768.0 221.067596 552.0 263.078003 280.0 323.1008 98.0 341.110107 250.0 359.425507 83.0 383.120087 999.0 485.151398 79.0 503.163696 113.0 545.174072 862.0 707.227783 691.0 840.302979 72.0 845.025085 64.0 869.274475 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330345 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 29.0269 Da; putative annotation: N/A; putative formula: CH3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Mayo008_pool_L_103_NEG_18Mar17_Lola-WCSH7906:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330345 SCANS=8806 106.851898 28.0 109.2985 11.0 151.261002 11.0 169.1633 11.0 176.115707 11.0 177.514801 12.0 187.139496 31.0 202.0849 999.0 203.2099 125.0 213.128296 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330346 PEPMASS=395.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 112.011 Da; putative annotation: N/A; putative formula: C4H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:6201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330346 SCANS=8807 57.033001 23.0 59.012299 273.0 67.552399 15.0 71.012299 57.0 72.991699 23.0 73.039398 15.0 74.023201 36.0 75.007202 142.0 78.957603 14.0 85.027901 330.0 87.007202 60.0 88.074402 15.0 89.022903 87.0 95.0121 82.0 99.007103 152.0 103.001999 82.0 107.0485 214.0 110.974098 27.0 111.007202 25.0 113.022697 999.0 115.002197 29.0 115.049698 52.0 116.032997 18.0 117.017502 103.0 124.005699 22.0 129.017502 48.0 140.183197 15.0 148.978607 21.0 157.012802 41.0 175.022995 226.0 186.055298 25.0 187.057297 17.0 214.523193 15.0 217.001907 40.0 217.700699 14.0 220.394196 39.0 230.868698 20.0 230.979507 30.0 265.07019 28.0 283.080292 984.0 284.08429 36.0 313.08551 43.0 314.066315 31.0 321.125488 89.0 329.876587 17.0 351.137909 46.0 353.894989 16.0 395.029785 22.0 395.093414 241.0 395.208008 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330347 PEPMASS=384.899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.8738 Da; putative annotation: N/A; putative formula: C4H2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330347 SCANS=8808 59.012402 178.0 70.348503 13.0 71.0121 29.0 72.991898 17.0 75.007103 61.0 76.868698 13.0 78.957397 25.0 82.667099 13.0 85.027901 231.0 87.006897 26.0 89.022499 15.0 89.598701 16.0 94.923203 46.0 95.012299 96.0 96.920197 19.0 99.006897 106.0 100.133301 14.0 100.908798 15.0 103.002197 63.0 110.939003 51.0 112.936203 195.0 113.022697 999.0 114.025902 21.0 114.933197 46.0 115.001602 16.0 117.017303 44.0 129.017197 42.0 157.011703 31.0 175.022995 337.0 183.867401 14.0 220.911194 55.0 220.9935 26.0 221.081802 21.0 286.9711 95.0 288.968109 340.0 290.966187 86.0 324.945496 395.0 326.942413 377.0 346.928589 17.0 384.899689 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330348 PEPMASS=406.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 231.922 Da; putative annotation: N/A; putative formula: C7H5OPS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:6014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330348 SCANS=8809 55.071201 15.0 57.033199 17.0 59.012402 158.0 63.5709 12.0 71.012299 32.0 73.028 13.0 75.007401 59.0 78.957802 31.0 85.027901 265.0 87.007103 25.0 90.473801 14.0 95.012199 105.0 96.967903 105.0 99.007004 119.0 100.906097 15.0 103.002197 77.0 110.9394 105.0 112.936401 178.0 113.022697 999.0 114.026703 19.0 115.002403 17.0 116.926697 16.0 117.017799 43.0 129.018005 26.0 141.015503 17.0 148.042999 17.0 152.994293 14.0 157.013 28.0 161.009705 49.0 175.023102 351.0 199.914902 14.0 213.024307 14.0 220.895599 40.0 243.012299 20.0 286.971313 167.0 287.104492 82.0 288.967712 316.0 302.016907 15.0 324.945007 801.0 389.59729 16.0 406.945099 38.0 407.142212 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330349 PEPMASS=355.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.84 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330349 SCANS=8810 55.017899 39.0 57.0336 34.0 58.005001 15.0 59.012798 563.0 60.016102 14.0 71.012901 606.0 72.016197 19.0 72.992104 51.0 73.028503 259.0 75.007797 43.0 78.958099 90.0 79.956398 14.0 80.964104 36.0 83.012901 109.0 85.028503 273.0 86.031898 15.0 87.007797 68.0 89.023499 427.0 95.012901 46.0 96.959198 75.0 96.968597 43.0 97.028503 43.0 99.007797 100.0 99.044296 21.0 101.023499 999.0 102.026703 34.0 109.028603 17.0 113.023499 407.0 114.027 31.0 119.034103 150.0 125.023399 29.0 127.0392 53.0 129.018494 28.0 131.033997 46.0 143.034195 73.0 145.049896 39.0 149.044998 17.0 159.029404 51.0 161.044998 239.0 162.048401 19.0 179.055695 55.0 193.071503 885.0 194.074799 50.0 195.076996 17.0 201.087601 26.0 354.113098 21.0 355.069885 13.0 355.125305 684.0 356.102509 14.0 356.128387 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330350 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 76.0312 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330350 SCANS=8811 55.631699 48.0 59.013199 335.0 71.013298 600.0 72.9925 53.0 73.028999 70.0 85.029099 173.0 89.024101 667.0 93.0345 381.0 93.737396 54.0 99.008698 386.0 101.024498 356.0 109.029198 76.0 113.024399 158.0 119.035004 99.0 121.029404 833.0 123.045197 999.0 131.035004 145.0 137.024399 384.0 143.035095 111.0 145.029205 59.0 149.045395 646.0 161.0448 51.0 178.999405 76.0 179.035507 69.0 191.055496 76.0 293.087891 179.0 417.139801 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330351 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.1736 Da; putative annotation: N/A; putative formula: C13H26N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330351 SCANS=8812 51.549 18.0 63.236698 23.0 71.013901 40.0 72.058197 21.0 75.008904 37.0 83.040497 21.0 85.0298 269.0 87.008904 45.0 95.014099 123.0 99.009102 102.0 103.003799 31.0 113.024902 508.0 117.019501 48.0 128.840393 19.0 129.019897 35.0 139.378296 19.0 154.281204 20.0 165.056396 62.0 175.025894 156.0 215.173401 22.0 263.135498 19.0 267.518494 19.0 270.098114 39.0 292.080688 24.0 346.144592 52.0 347.152588 85.0 361.167999 395.0 387.310089 21.0 402.083496 56.0 491.131592 71.0 500.33371 23.0 519.191223 27.0 528.254395 38.0 537.201294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330352 PEPMASS=189.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 20.0067 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-neg-dda:scan:5178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330352 SCANS=8813 51.232101 62.0 59.012299 165.0 60.049999 66.0 73.754601 79.0 75.007202 94.0 77.669098 79.0 79.720398 65.0 79.955803 134.0 81.594803 94.0 84.219002 66.0 85.591698 71.0 95.048599 274.0 106.040604 157.0 119.049004 90.0 121.064301 358.0 121.071899 74.0 141.070908 844.0 145.075897 276.0 149.059402 148.0 160.975906 198.0 169.066193 940.0 189.056107 117.0 189.072296 999.0 189.090302 227.0 189.1129 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330353 PEPMASS=953.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 636.141 Da; putative annotation: N/A; putative formula: C44H20N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_GA6_01_3200:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330353 SCANS=8814 91.0168 10.0 91.802498 13.0 95.049004 12.0 98.460098 24.0 109.026604 11.0 121.027901 39.0 123.044296 86.0 124.0168 92.0 136.0177 17.0 138.0327 12.0 139.002304 20.0 139.040497 495.0 149.024002 384.0 150.030304 18.0 151.007904 23.0 151.038803 36.0 152.009796 61.0 157.722198 11.0 160.019196 10.0 164.007599 24.0 165.018997 327.0 166.025696 179.0 167.033997 557.0 175.037399 11.0 177.022003 94.0 178.996994 229.0 181.050293 25.0 183.0327 34.0 191.029907 27.0 193.014694 433.0 194.022202 64.0 195.0289 427.0 196.034698 32.0 201.021393 41.0 226.011093 22.0 245.089905 22.0 255.029999 22.0 267.029907 13.0 272.066589 11.0 273.077515 38.0 284.037598 19.0 289.071899 999.0 290.075714 69.0 299.055298 288.0 300.026886 13.0 300.05719 21.0 317.067902 977.0 318.069885 81.0 319.067413 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330354 PEPMASS=670.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clovamide (delta mass: 312.0825 Da; putative annotation: N/A; putative formula: C11H16N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3030:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330354 SCANS=8815 132.568604 65.0 135.043793 172.0 149.044907 124.0 161.028793 153.0 169.819305 84.0 178.052704 497.0 222.039902 603.0 335.059814 134.0 358.092407 999.0 358.180298 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330355 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330355 SCANS=8816 51.530399 17.0 52.106098 18.0 57.0336 36.0 59.012901 285.0 61.987499 24.0 69.033798 32.0 71.013199 201.0 72.992401 299.0 73.0289 80.0 75.008003 136.0 79.956802 87.0 80.964699 27.0 85.028999 435.0 85.808998 17.0 87.008301 30.0 89.024002 130.0 95.013496 83.0 96.959801 152.0 99.008598 40.0 101.0243 123.0 103.003403 89.0 107.923698 21.0 111.772301 19.0 113.024399 999.0 114.027603 24.0 115.003899 32.0 124.007202 395.0 129.019608 25.0 131.035202 129.0 133.014694 27.0 155.108704 28.0 155.322296 19.0 157.014404 40.0 163.026306 19.0 173.490402 19.0 175.025497 128.0 181.458206 18.0 185.1185 613.0 186.121796 30.0 193.035294 751.0 193.051895 37.0 209.041595 21.0 216.991394 34.0 222.045105 93.0 279.160187 25.0 293.1427 701.0 294.147491 87.0 360.150085 36.0 361.150787 86.0 361.224091 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330356 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_V:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330356 SCANS=8817 57.033901 49.0 58.379601 10.0 59.013199 281.0 61.742199 11.0 65.893898 10.0 71.013199 161.0 72.9925 97.0 73.028999 15.0 75.008301 191.0 83.013199 18.0 85.029099 500.0 87.008499 105.0 89.024101 29.0 95.013603 181.0 96.680298 12.0 96.9599 256.0 99.008499 195.0 102.948601 118.0 103.003601 87.0 107.050301 378.0 110.8675 12.0 111.673203 13.0 113.024498 999.0 114.027802 21.0 115.003799 58.0 117.019203 107.0 117.115097 14.0 119.049301 18.0 129.019302 66.0 146.938995 160.0 151.039993 169.0 152.895294 68.0 152.918304 15.0 154.025497 19.0 162.057007 13.0 174.956802 16.0 175.024597 123.0 190.929199 30.0 208.065201 32.0 227.103897 28.0 242.013397 21.0 254.8591 32.0 282.853302 32.0 283.082397 208.0 298.8479 24.0 327.073914 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330357 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.9272 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83LM_BESC-905-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run39:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330357 SCANS=8818 59.013699 58.0 71.013802 47.0 73.029404 85.0 75.003098 66.0 83.013901 18.0 85.029404 47.0 89.024399 45.0 101.024399 96.0 102.561699 16.0 113.024696 35.0 118.993103 244.0 131.035004 47.0 133.050903 28.0 143.035004 35.0 147.899094 20.0 147.906204 42.0 147.913696 40.0 147.921295 60.0 147.928802 40.0 147.936005 31.0 147.943604 19.0 147.950302 17.0 147.998093 20.0 161.045593 999.0 162.982895 508.0 173.498993 35.0 180.432693 19.0 192.042694 24.0 195.558105 16.0 202.078796 437.0 202.095703 86.0 202.100693 58.0 206.962997 29.0 206.972702 435.0 207.051193 86.0 207.065796 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330358 PEPMASS=468.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.1054 Da; putative annotation: N/A; putative formula: C18H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330358 SCANS=8819 55.646801 13.0 59.013699 114.0 59.190601 11.0 60.705799 12.0 61.3204 12.0 64.0093 12.0 69.115303 12.0 71.013802 67.0 72.992996 31.0 75.008598 49.0 78.5886 11.0 85.029404 343.0 87.0084 30.0 89.024399 33.0 92.064003 21.0 95.013901 106.0 99.008698 98.0 101.694 14.0 103.003601 82.0 112.293404 11.0 113.024399 802.0 113.0364 14.0 115.003601 29.0 116.853699 13.0 117.019203 29.0 129.018997 32.0 131.0354 26.0 142.066101 17.0 145.066193 26.0 165.4431 13.0 175.024704 145.0 193.0354 158.0 203.533493 14.0 219.281601 14.0 220.076508 157.0 236.147995 13.0 248.107895 188.0 248.224197 13.0 292.070892 14.0 292.098114 999.0 321.717987 15.0 325.313293 14.0 360.118988 15.0 425.779388 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330359 PEPMASS=951.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.3985 Da; putative annotation: N/A; putative formula: C44H62N4O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330359 SCANS=8820 70.167999 28.0 71.012703 448.0 73.028397 231.0 80.0588 31.0 83.012703 53.0 85.028397 140.0 87.007599 68.0 89.0233 427.0 95.012703 48.0 96.612503 28.0 97.028297 101.0 99.007698 48.0 101.0233 999.0 106.673302 31.0 113.0233 341.0 115.038902 68.0 119.033798 203.0 125.0233 43.0 131.033997 165.0 132.980606 31.0 143.033905 243.0 153.0047 31.0 159.029099 40.0 161.044693 172.0 163.060196 109.0 176.400406 30.0 179.055496 71.0 186.8302 30.0 187.3461 34.0 205.071198 143.0 220.871002 42.0 221.066101 101.0 238.596893 30.0 244.589096 30.0 247.080399 39.0 294.091888 29.0 318.113403 31.0 370.544586 31.0 463.268494 48.0 481.280914 80.0 512.964722 30.0 605.764282 32.0 625.324219 66.0 643.33252 185.0 750.985291 31.0 777.240479 29.0 789.389282 112.0 805.382874 81.0 858.64679 39.0 951.442688 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330360 PEPMASS=583.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 242.153 Da; putative annotation: N/A; putative formula: C14H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330360 SCANS=8821 59.012901 83.0 71.013 90.0 73.028801 14.0 83.013 61.0 85.028603 24.0 87.007896 210.0 89.023598 121.0 95.013 18.0 97.028702 12.0 101.023598 111.0 113.023598 194.0 115.039299 10.0 115.0756 999.0 119.034203 53.0 125.023598 24.0 129.0186 15.0 129.091293 192.0 131.034195 19.0 139.075897 41.0 141.0186 27.0 143.034302 82.0 157.086502 68.0 161.044907 111.0 179.055801 86.0 205.108093 21.0 217.107803 17.0 259.118896 11.0 277.128998 17.0 303.494293 11.0 303.515198 14.0 305.087799 14.0 323.098511 277.0 341.109009 482.0 421.172394 38.0 439.182312 783.0 537.255615 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330361 PEPMASS=849.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 656.4294 Da; putative annotation: N/A; putative formula: C31H66N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330361 SCANS=8822 71.012199 129.0 72.991402 216.0 73.027901 82.0 75.007103 23.0 80.999298 17.0 82.952698 29.0 83.684402 20.0 85.027802 162.0 89.022697 134.0 94.575104 20.0 95.012299 35.0 101.022697 129.0 103.001999 156.0 113.015198 18.0 113.022797 391.0 129.017593 33.0 131.033707 123.0 133.012497 39.0 157.012802 40.0 163.0233 32.0 175.023895 36.0 193.034393 999.0 250.030197 21.0 414.217987 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330362 PEPMASS=1231.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1024.5945 Da; putative annotation: N/A; putative formula: C50H84N6O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330362 SCANS=8823 75.7855 12.0 80.964104 13.0 87.007301 78.0 91.524399 14.0 91.943802 15.0 93.033203 543.0 122.277199 12.0 135.0439 646.0 137.023102 999.0 148.344299 13.0 163.039001 46.0 179.033997 718.0 187.2388 12.0 189.010605 12.0 207.029205 348.0 288.721008 14.0 329.259888 14.0 430.712097 16.0 444.538605 14.0 491.483612 14.0 852.941528 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330363 PEPMASS=813.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 606.4134 Da; putative annotation: N/A; putative formula: C35H58O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330363 SCANS=8824 87.007301 80.0 93.033096 500.0 135.043701 573.0 137.022995 999.0 163.038803 54.0 179.033905 628.0 207.029099 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330364 PEPMASS=471.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 292.0803 Da; putative annotation: N/A; putative formula: C12H20O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_1:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330364 SCANS=8825 59.012798 999.0 68.994797 189.0 71.013 425.0 73.028603 286.0 74.445099 140.0 83.013 201.0 85.028702 185.0 87.008003 530.0 89.023697 545.0 101.023804 539.0 106.319 145.0 112.984703 366.0 113.024002 443.0 131.0354 157.0 143.935394 163.0 161.045197 314.0 179.055695 169.0 219.323105 543.0 233.937805 150.0 303.162201 174.0 323.098511 345.0 341.108887 790.0 383.1203 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330365 PEPMASS=229.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 71.0003 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330365 SCANS=8826 57.034401 26.0 116.051102 138.0 116.063103 37.0 158.061401 999.0 186.061203 23.0 229.058304 77.0 229.069107 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330366 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Elmycin A (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330366 SCANS=8827 93.033203 63.0 121.028198 999.0 149.0233 818.0 165.018402 11.0 173.023605 20.0 174.031494 20.0 175.0755 232.0 189.0186 35.0 202.026993 26.0 263.07901 12.0 263.107513 84.0 279.102814 37.0 281.081787 509.0 287.092712 24.0 289.085999 15.0 295.097595 74.0 297.113007 120.0 305.102997 25.0 307.097687 218.0 321.062286 20.0 325.108093 336.0 335.112915 10.0 343.1185 211.0 349.054901 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330367 PEPMASS=363.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorobenzophenone (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330367 SCANS=8828 57.0331 12.0 65.0019 22.0 83.012299 14.0 83.048798 491.0 87.354301 11.0 87.465599 11.0 107.012398 28.0 119.0494 18.0 130.9823 15.0 143.048996 32.0 145.028503 124.0 151.002594 97.0 151.165207 11.0 158.949905 19.0 158.977005 73.0 161.059692 24.0 175.075699 14.0 185.060104 70.0 201.018295 136.0 209.897003 12.0 226.964798 15.0 229.050201 507.0 237.054993 24.0 256.983307 15.0 257.715088 11.0 261.092712 32.0 264.008514 13.0 279.066101 999.0 287.201599 13.0 294.980011 13.0 302.985596 13.0 319.228088 17.0 322.990997 20.0 331.19101 44.0 342.977112 12.0 345.113098 14.0 363.123108 172.0 363.171692 16.0 363.217285 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330368 PEPMASS=439.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384898-01!1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_7:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330368 SCANS=8829 59.1796 29.0 64.014198 29.0 68.650703 27.0 88.692398 35.0 97.751999 30.0 103.808899 35.0 131.227905 29.0 242.103394 36.0 247.040207 33.0 258.017212 115.0 286.011292 296.0 298.756409 35.0 301.035187 914.0 312.068604 50.0 356.090393 632.0 371.1138 999.0 379.668304 41.0 380.599915 36.0 439.190308 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330369 PEPMASS=295.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 128.1204 Da; putative annotation: N/A; putative formula: C8H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:2531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330369 SCANS=8830 56.157101 10.0 68.967102 11.0 76.721802 14.0 77.908897 11.0 81.033096 54.0 86.542999 12.0 105.033501 31.0 116.346199 11.0 120.812698 11.0 123.043999 711.0 130.982498 58.0 149.023407 332.0 158.950699 28.0 158.977707 99.0 167.034103 399.0 172.914398 11.0 174.954498 15.0 226.992493 12.0 251.165604 20.0 254.987701 28.0 267.341492 12.0 277.144897 46.0 295.155212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330370 PEPMASS=564.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 223.1207 Da; putative annotation: N/A; putative formula: C12H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330370 SCANS=8831 50.790699 13.0 59.013199 106.0 62.466099 12.0 65.400398 12.0 69.773102 14.0 71.013397 180.0 73.028999 16.0 74.757004 14.0 80.675003 14.0 89.0242 366.0 89.029297 29.0 101.024399 150.0 103.943398 18.0 106.636803 15.0 113.024597 88.0 115.040199 17.0 116.071701 920.0 119.034897 214.0 121.029404 37.0 123.045303 223.0 124.169197 15.0 125.024101 74.0 131.034805 23.0 143.035095 57.0 156.289597 16.0 161.045593 58.0 179.056 282.0 208.034302 16.0 221.066406 69.0 263.079102 17.0 269.071106 15.0 284.244385 18.0 285.0979 999.0 323.098114 599.0 447.151001 495.0 468.970306 17.0 564.229614 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330371 PEPMASS=311.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 120.1154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-SA3-CC:scan:3729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330371 SCANS=8832 71.012398 99.0 72.273804 98.0 85.027901 167.0 87.007401 220.0 92.109596 238.0 101.022903 123.0 101.117302 107.0 111.0075 999.0 119.033501 131.0 123.690903 101.0 129.017303 112.0 144.141693 95.0 158.780701 98.0 191.018997 888.0 210.936401 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330372 PEPMASS=410.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix5_neg:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330372 SCANS=8833 98.9897 44.0 99.997597 275.0 122.036102 16.0 125.016602 115.0 180.024002 79.0 183.004501 13.0 216.000397 31.0 264.036987 56.0 278.016602 11.0 306.048096 85.0 342.024414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330373 PEPMASS=319.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 168.0782 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330373 SCANS=8834 55.623402 87.0 59.012501 999.0 65.186302 81.0 71.012497 889.0 73.028 265.0 73.590103 85.0 81.033203 118.0 85.028099 213.0 89.023102 233.0 95.012299 126.0 96.170898 100.0 99.007301 115.0 101.022903 469.0 113.023201 265.0 119.033897 137.0 137.629593 93.0 159.360107 100.0 161.044495 198.0 167.019104 94.0 185.080795 222.0 229.070602 284.0 234.357498 118.0 275.018311 223.0 275.077087 824.0 280.223999 96.0 286.124512 108.0 292.354492 114.0 319.009186 258.0 319.0672 186.0 319.104706 194.0 319.138611 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330374 PEPMASS=511.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 336.2333 Da; putative annotation: N/A; putative formula: C19H33N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:10452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330374 SCANS=8835 57.034401 80.0 58.8055 24.0 59.013699 203.0 71.013702 187.0 72.992897 192.0 73.029198 77.0 75.008598 284.0 85.029297 486.0 87.008598 66.0 89.0242 79.0 95.013802 74.0 96.960403 23.0 99.008598 44.0 100.933403 39.0 101.025002 53.0 103.003601 53.0 105.875099 26.0 113.0243 999.0 115.004097 47.0 116.928398 90.0 131.035202 107.0 133.013702 72.0 143.667206 25.0 151.305603 23.0 157.014099 35.0 157.087097 63.0 162.069305 37.0 175.024796 194.0 177.092499 72.0 193.035294 95.0 211.971298 25.0 224.061493 28.0 243.443298 24.0 256.225189 31.0 283.263 37.0 335.223511 339.0 358.642792 27.0 511.258514 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330375 PEPMASS=572.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 397.9232 Da; putative annotation: N/A; putative formula: C15H12OP2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330375 SCANS=8836 59.012402 109.0 72.460297 50.0 82.230499 50.0 84.883698 52.0 85.027901 200.0 89.3358 49.0 95.012703 67.0 99.007401 59.0 103.0019 90.0 112.936203 137.0 113.022697 804.0 113.919197 58.0 114.933701 81.0 118.853302 50.0 175.022903 411.0 192.999802 56.0 222.448593 89.0 286.974304 60.0 288.967987 306.0 290.966003 116.0 324.946198 142.0 326.942505 999.0 338.170288 57.0 408.94339 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330376 PEPMASS=500.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stearidonic acid (delta mass: 225.0767 Da; putative annotation: N/A; putative formula: C7H16NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:3371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330376 SCANS=8837 59.0126 120.0 66.693199 27.0 66.695198 25.0 78.957901 73.0 83.049202 18.0 168.042496 43.0 177.0914 14.0 177.164307 92.0 203.179901 16.0 224.069305 37.0 231.2117 245.0 242.079895 79.0 257.191406 16.0 275.201996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330377 PEPMASS=414.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 235.0704 Da; putative annotation: N/A; putative formula: C9H9N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330377 SCANS=8838 44.996201 317.0 57.032501 14.0 59.011799 316.0 71.012703 155.0 73.028297 45.0 75.006302 18.0 85.0271 38.0 87.0056 37.0 89.0215 999.0 97.029198 23.0 101.021698 262.0 107.031303 23.0 111.004799 23.0 113.021698 336.0 119.032501 481.0 125.026199 18.0 128.029694 14.0 129.017502 199.0 131.035095 157.0 143.031906 85.0 147.027695 64.0 149.042007 71.0 153.012497 14.0 161.042404 375.0 165.044098 18.0 179.052795 641.0 193.030197 122.0 194.060593 14.0 207.0513 28.0 221.064194 312.0 245.066696 25.0 263.072113 18.0 291.066895 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330378 PEPMASS=559.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eurostoside (delta mass: 67.9973 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8479:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330378 SCANS=8839 118.0448 163.0 145.033295 520.0 153.322601 203.0 157.219803 120.0 163.038803 133.0 165.057297 104.0 311.093597 377.0 329.107788 84.0 491.151398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330379 PEPMASS=593.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 132.0522 Da; putative annotation: N/A; putative formula: C6H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_RC6_01_8480:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330379 SCANS=8840 191.055603 12.0 281.153687 18.0 299.16571 237.0 341.176208 12.0 461.219696 274.0 593.260376 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330380 PEPMASS=317.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Guanidinoglutaric acid (delta mass: 129.0324 Da; putative annotation: N/A; putative formula: C7H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330380 SCANS=8841 57.321201 21.0 59.012402 24.0 67.750801 20.0 71.138702 24.0 80.963997 45.0 90.848 22.0 91.424797 22.0 92.662598 132.0 93.052101 23.0 94.734703 19.0 96.958504 24.0 101.0755 23.0 102.055 135.0 102.750801 22.0 112.9366 39.0 116.926498 35.0 128.033707 999.0 133.012207 23.0 135.011703 21.0 146.033203 30.0 146.044907 876.0 170.044098 94.0 188.057495 48.0 213.085999 51.0 234.995102 30.0 235.029297 34.0 237.044693 127.0 280.491913 22.0 281.076508 24.0 299.086792 32.0 317.099701 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330381 PEPMASS=184.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330381 SCANS=8842 56.9809 999.0 57.9757 252.0 59.014099 847.0 124.037498 491.0 140.018402 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330382 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330382 SCANS=8843 55.020599 97.0 59.0144 531.0 73.0298 92.0 79.958702 82.0 80.964996 753.0 83.013802 182.0 83.051399 42.0 87.007202 72.0 89.006203 999.0 91.0028 190.0 99.010201 46.0 99.024101 15.0 101.024399 31.0 113.0242 49.0 117.017502 50.0 125.029602 86.0 127.028297 156.0 173.027496 81.0 173.057007 182.0 191.003494 64.0 191.037796 636.0 191.082108 255.0 191.107407 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330383 PEPMASS=705.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 378.1528 Da; putative annotation: N/A; putative formula: C21H24N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330383 SCANS=8844 50.205002 92.0 52.414299 97.0 53.122601 117.0 54.772701 91.0 60.4837 111.0 66.925301 87.0 67.569801 98.0 68.374397 99.0 79.394501 120.0 83.049896 157.0 89.023903 133.0 91.913696 147.0 99.008698 146.0 109.029297 179.0 115.453697 114.0 121.029701 177.0 130.873993 120.0 133.241104 141.0 138.163605 111.0 169.014099 413.0 197.082199 295.0 205.086899 615.0 215.0923 557.0 216.095093 112.0 241.755096 122.0 255.250397 114.0 262.199188 120.0 271.318695 134.0 305.899109 144.0 327.123596 999.0 328.126312 184.0 357.90979 124.0 408.611786 122.0 428.546387 111.0 582.253723 118.0 657.258911 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330384 PEPMASS=281.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330384 SCANS=8845 55.018299 94.0 55.6255 77.0 57.548698 83.0 59.013199 523.0 59.363998 78.0 61.0774 81.0 61.875599 82.0 71.013397 999.0 72.992699 159.0 73.029198 190.0 83.013603 181.0 83.125603 98.0 84.201599 87.0 85.029198 392.0 87.0084 131.0 89.0243 736.0 89.6502 81.0 97.0093 87.0 99.008797 83.0 101.024399 818.0 111.426598 88.0 113.0243 285.0 119.034897 349.0 119.071404 109.0 121.896004 85.0 130.258301 99.0 159.029297 156.0 161.0457 546.0 186.4245 121.0 214.407196 100.0 223.759903 88.0 235.368393 106.0 260.666412 99.0 280.983093 200.0 281.091705 124.0 281.123108 737.0 281.24881 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330385 PEPMASS=641.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 300.2097 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ80_neg_1:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330385 SCANS=8846 51.661701 123.0 55.591301 127.0 55.6562 129.0 57.0336 999.0 59.012798 665.0 71.012901 359.0 85.028702 265.0 85.083397 145.0 89.023102 304.0 96.959297 363.0 99.044296 527.0 101.023399 606.0 113.023399 364.0 119.033798 229.0 126.904404 388.0 134.894501 139.0 161.044998 393.0 166.010605 160.0 225.205795 320.0 225.229599 175.0 273.222687 995.0 299.203186 200.0 317.212494 693.0 479.268005 355.0 605.94873 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330386 PEPMASS=390.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1A:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330386 SCANS=8847 52.503899 76.0 65.280502 63.0 81.266403 73.0 87.008499 999.0 92.927399 97.0 98.060699 151.0 100.039902 90.0 115.573196 72.0 148.756805 88.0 148.768906 94.0 148.775406 129.0 148.781693 172.0 148.788101 122.0 148.794495 119.0 148.800995 105.0 169.0112 119.0 169.018997 76.0 170.045593 122.0 173.459396 229.0 177.636993 67.0 188.971497 71.0 198.099594 74.0 210.037796 212.0 308.098511 242.0 386.769012 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330387 PEPMASS=384.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 75.9303 Da; putative annotation: N/A; putative formula: H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1A:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330387 SCANS=8848 53.041302 80.0 54.841301 77.0 56.082802 92.0 62.016201 89.0 69.020203 74.0 80.360001 83.0 87.008499 999.0 98.060501 137.0 101.571701 80.0 130.604202 84.0 162.937897 121.0 170.045303 241.0 173.463104 309.0 292.299286 99.0 308.098206 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330388 PEPMASS=424.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330388 SCANS=8849 58.040798 86.0 72.008797 12.0 72.992699 15.0 82.097603 11.0 83.060997 13.0 85.016502 27.0 87.008598 776.0 90.991203 14.0 91.901703 13.0 99.080597 12.0 112.087898 200.0 114.092102 349.0 115.0867 12.0 126.091797 27.0 128.107697 15.0 129.091797 26.0 129.102402 16.0 138.091904 18.0 141.1035 27.0 153.102707 56.0 155.082199 148.0 155.118393 23.0 158.129898 17.0 159.542892 13.0 159.595703 12.0 159.644302 15.0 168.139496 96.0 169.084702 46.0 169.097595 24.0 183.150101 13.0 185.165604 999.0 197.166107 104.0 198.160706 14.0 200.649399 13.0 210.160995 99.0 211.106201 47.0 212.176407 18.0 214.191605 114.0 224.176193 27.0 226.156906 104.0 226.191803 243.0 227.187607 162.0 268.177399 109.0 268.213287 58.0 284.208313 55.0 294.1922 24.0 312.202911 124.0 338.183289 20.0 356.19339 374.0 378.171112 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330389 PEPMASS=783.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 604.4372 Da; putative annotation: N/A; putative formula: C35H61N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:5016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330389 SCANS=8850 59.014198 328.0 71.014297 279.0 73.030197 114.0 89.024696 553.0 101.025002 499.0 102.9571 165.0 111.436897 127.0 113.025703 119.0 161.046494 196.0 179.057205 294.0 221.067902 241.0 255.235596 163.0 279.234314 397.0 280.238892 275.0 347.263092 157.0 348.260101 171.0 487.133911 110.0 559.479675 108.0 737.485596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330390 PEPMASS=1147.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 790.5275 Da; putative annotation: N/A; putative formula: C48H62N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330390 SCANS=8851 51.540401 19.0 52.723701 22.0 67.875 21.0 68.809898 20.0 92.862198 23.0 191.109207 37.0 218.528 20.0 313.218994 219.0 339.196503 118.0 357.208801 999.0 358.21051 25.0 387.182495 42.0 448.178711 20.0 729.348022 35.0 745.392029 48.0 767.352112 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330391 PEPMASS=463.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 138.035 Da; putative annotation: N/A; putative formula: C6H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089739:BLANK-_5:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330391 SCANS=8852 50.183601 14.0 61.186901 13.0 69.549698 13.0 79.957497 20.0 94.911003 12.0 119.051201 33.0 183.010803 550.0 184.019897 39.0 197.027496 34.0 201.900497 13.0 249.466995 14.0 325.183594 999.0 355.212189 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330392 PEPMASS=995.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 804.2129 Da; putative annotation: N/A; putative formula: C31H44N6O13S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:5929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330392 SCANS=8853 76.3508 17.0 77.8144 18.0 84.0205 30.0 85.028 999.0 90.212898 17.0 92.1082 89.0 124.979897 18.0 129.018005 133.0 147.028793 130.0 151.003601 21.0 155.483398 20.0 156.026596 19.0 173.007401 20.0 191.018997 588.0 193.050201 34.0 209.0298 471.0 209.876999 19.0 300.027893 512.0 301.035614 207.0 351.463287 22.0 385.079315 63.0 609.147522 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330393 PEPMASS=400.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 185.9764 Da; putative annotation: N/A; putative formula: C2H6N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep2:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330393 SCANS=8854 51.140701 40.0 51.730598 39.0 51.8125 42.0 53.6026 39.0 62.163799 40.0 76.501999 41.0 79.404404 42.0 90.811699 51.0 104.633003 45.0 108.989601 50.0 111.297096 45.0 118.9916 94.0 123.594299 45.0 144.184906 47.0 148.511795 44.0 151.444397 42.0 152.702606 43.0 161.046494 40.0 166.991592 49.0 191.187805 42.0 198.556198 44.0 202.993301 39.0 205.383102 43.0 215.012802 999.0 215.026093 240.0 215.761993 44.0 219.512695 39.0 263.473785 42.0 296.997498 56.0 301.687714 92.0 316.983612 72.0 340.983398 94.0 360.990204 87.0 380.978302 154.0 400.983612 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330394 PEPMASS=525.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 58.005 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1001_2_Neg_RP:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330394 SCANS=8855 55.0187 412.0 56.105099 29.0 57.0345 305.0 57.0368 36.0 58.005798 33.0 59.013599 180.0 61.988201 86.0 68.998199 69.0 69.216797 35.0 71.014 375.0 72.993301 216.0 73.0299 37.0 75.008904 999.0 79.561096 33.0 81.118797 40.0 85.0298 244.0 87.009201 51.0 91.928398 43.0 91.933601 126.0 96.960899 45.0 103.175598 36.0 107.649002 37.0 113.024498 78.0 115.183899 35.0 118.966599 70.0 168.368301 37.0 192.225906 39.0 193.979401 39.0 212.920807 35.0 261.673401 39.0 332.287292 46.0 385.765411 36.0 481.105194 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330395 PEPMASS=463.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 294.1503 Da; putative annotation: N/A; putative formula: C13H26O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8458:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330395 SCANS=8856 112.992699 257.0 136.004196 221.0 151.038406 166.0 151.460098 90.0 156.834198 66.0 168.040604 226.0 169.051804 999.0 174.955399 114.0 187.014801 195.0 258.907501 132.0 371.020996 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330396 PEPMASS=483.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330396 SCANS=8857 108.583397 148.0 137.029999 121.0 138.032593 327.0 179.033905 181.0 182.017899 222.0 189.085693 120.0 196.033096 329.0 197.046402 999.0 199.421997 67.0 205.085999 126.0 217.085495 795.0 235.107697 79.0 287.090515 101.0 318.987091 137.0 361.014404 62.0 371.149597 74.0 415.142212 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330397 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 140.0845 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330397 SCANS=8858 55.512798 23.0 58.029598 39.0 60.533298 24.0 65.191902 25.0 70.351501 70.0 70.354797 31.0 74.024803 151.0 79.957397 42.0 80.965202 28.0 86.024902 47.0 87.056198 28.0 93.005898 28.0 99.056198 40.0 128.035507 415.0 135.003403 25.0 135.057297 34.0 141.066803 29.0 143.046295 735.0 146.046005 45.0 160.007599 164.0 172.554306 27.0 175.220001 23.0 179.046997 118.0 210.088593 103.0 254.078796 163.0 272.088715 304.0 278.785889 28.0 288.065704 106.0 306.076813 999.0 341.071014 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330398 PEPMASS=389.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C (delta mass: 213.9877 Da; putative annotation: N/A; putative formula: C4H7O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330398 SCANS=8859 58.005299 10.0 59.013199 52.0 71.013397 190.0 72.992699 29.0 73.028999 18.0 85.028999 13.0 87.008499 458.0 112.9879 22.0 115.0037 533.0 175.024796 999.0 389.17981 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330399 PEPMASS=551.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.2515 Da; putative annotation: N/A; putative formula: C20H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089766:B8AM:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330399 SCANS=8860 51.176399 44.0 54.0186 45.0 54.615799 49.0 55.7187 48.0 57.033298 75.0 59.0126 703.0 63.059299 60.0 67.848701 48.0 68.994797 54.0 71.012802 999.0 73.028297 198.0 83.012901 77.0 85.028397 264.0 87.007797 313.0 89.023499 879.0 92.1091 67.0 97.064796 73.0 99.007797 98.0 101.023697 829.0 109.028702 64.0 112.985397 94.0 113.024002 540.0 117.385498 58.0 119.034401 270.0 127.039299 134.0 131.034393 469.0 143.0345 121.0 145.050095 85.0 157.475693 65.0 159.029495 150.0 161.0448 765.0 174.954498 71.0 179.055695 119.0 183.030106 72.0 201.672607 75.0 221.066406 564.0 221.633194 85.0 225.185501 762.0 226.189896 81.0 265.14859 129.0 293.195312 80.0 295.806396 64.0 346.605194 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330400 PEPMASS=378.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 203.0764 Da; putative annotation: N/A; putative formula: C4H9N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_54_EMR_04_17_BS_Hilic_neg-EMR_04_17_BS:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330400 SCANS=8861 85.028297 122.0 87.007797 387.0 95.011803 48.0 103.040604 162.0 113.024101 176.0 115.004501 207.0 124.997704 49.0 129.012604 13.0 157.014893 214.0 175.024399 999.0 198.080704 62.0 203.073502 31.0 204.093597 32.0 222.016098 33.0 227.983597 17.0 270.995209 73.0 334.086212 40.0 378.1026 129.0 378.140808 43.0 378.180389 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330401 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 198.095 Da; putative annotation: N/A; putative formula: C8H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330401 SCANS=8862 69.0345 20.0 71.013802 150.0 73.029404 76.0 81.034599 15.0 83.013802 23.0 85.029503 70.0 87.008797 15.0 89.024399 103.0 97.029503 54.0 99.008797 13.0 101.024399 163.0 103.0401 123.0 106.042503 13.0 113.024498 19.0 115.0401 15.0 119.035004 68.0 119.050201 13.0 123.045197 17.0 125.024498 225.0 127.0401 18.0 135.045303 18.0 143.035095 26.0 145.050705 42.0 147.913696 10.0 147.923599 11.0 151.040207 11.0 151.076508 287.0 153.019302 13.0 163.040207 11.0 163.061203 351.0 202.078796 125.0 202.095901 31.0 202.100601 18.0 205.071701 17.0 247.082397 50.0 289.092896 30.0 307.103485 999.0 307.122894 14.0 307.135498 11.0 459.114197 15.0 459.1875 90.0 505.192902 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330402 PEPMASS=164.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 28.9848 Da; putative annotation: N/A; putative formula: NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_C_Caulobacter_sp_URHA0033______Run141:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330402 SCANS=8863 53.074799 11.0 53.2103 11.0 55.745602 11.0 57.4161 10.0 61.987 19.0 65.024101 13.0 79.9561 14.0 82.925499 11.0 85.715897 12.0 86.857399 12.0 92.049202 66.0 93.033203 667.0 107.855797 14.0 108.020401 262.0 120.044403 178.0 121.028297 32.0 121.064796 16.0 135.044006 999.0 136.039398 21.0 146.024002 110.0 163.075302 18.0 164.0345 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330403 PEPMASS=1187.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1026.3049 Da; putative annotation: N/A; putative formula: C68H42N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330403 SCANS=8864 71.014 614.0 73.0298 229.0 82.475304 44.0 83.014702 66.0 85.030098 199.0 87.009499 72.0 89.024902 496.0 93.421501 44.0 97.030296 253.0 99.118301 45.0 101.025299 999.0 113.018799 71.0 113.025497 505.0 119.035797 104.0 125.025101 73.0 131.035995 51.0 143.035095 111.0 161.044296 652.0 179.054901 231.0 221.065796 777.0 323.100189 66.0 383.119995 326.0 385.923615 53.0 731.551086 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330404 PEPMASS=586.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 388.2215 Da; putative annotation: N/A; putative formula: C19H36N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330404 SCANS=8865 81.035103 34.0 82.030403 311.0 85.029999 40.0 92.051498 42.0 94.0308 115.0 96.376999 18.0 100.163399 18.0 107.039001 23.0 108.0467 792.0 110.025902 25.0 110.062401 31.0 112.041901 279.0 113.785599 23.0 123.908897 20.0 124.040901 110.0 126.056999 37.0 133.749802 23.0 134.407394 18.0 136.040497 999.0 197.233704 20.0 198.039703 217.0 267.172607 84.0 307.924286 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330405 PEPMASS=550.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CI-1029 (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330405 SCANS=8866 52.956001 12.0 53.581902 31.0 53.584599 31.0 71.967003 68.0 74.959999 12.0 91.908302 31.0 91.913597 14.0 115.314301 16.0 203.090393 129.0 209.101593 32.0 219.085098 45.0 221.101501 29.0 231.085007 21.0 249.057007 18.0 249.095596 999.0 291.105408 32.0 305.109314 166.0 362.620514 13.0 369.291412 15.0 482.237305 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330406 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 230.1152 Da; putative annotation: N/A; putative formula: C11H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330406 SCANS=8867 55.017399 31.0 57.033199 28.0 58.004601 26.0 59.012501 999.0 59.015202 12.0 69.033096 16.0 70.820999 16.0 70.824203 18.0 71.012497 689.0 72.9916 42.0 73.028198 180.0 80.963799 12.0 83.012398 42.0 83.048203 14.0 85.028297 104.0 87.007301 17.0 89.023003 646.0 89.028702 25.0 95.012398 31.0 96.781799 14.0 96.958603 13.0 97.028397 21.0 99.0075 181.0 101.023102 333.0 110.172997 11.0 113.015999 11.0 113.023003 165.0 114.845596 11.0 119.033501 111.0 125.022598 40.0 131.0336 129.0 135.0439 15.0 143.033295 32.0 145.068604 12.0 149.044205 366.0 149.056 17.0 161.044403 55.0 179.054993 79.0 185.656998 10.0 191.054901 85.0 217.049698 49.0 247.118607 84.0 251.076294 24.0 338.86261 10.0 377.620697 11.0 379.0625 17.0 379.110504 29.0 379.160492 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330407 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330407 SCANS=8868 51.729 230.0 59.012501 967.0 68.697403 230.0 71.012497 756.0 73.028297 291.0 78.277 248.0 80.853996 206.0 85.028099 295.0 85.678101 229.0 87.007401 272.0 89.023102 332.0 93.033401 212.0 101.023003 999.0 103.968201 238.0 127.0383 209.0 211.313095 213.0 263.038208 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330408 PEPMASS=483.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 304.1529 Da; putative annotation: N/A; putative formula: C15H28O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330408 SCANS=8869 52.091702 77.0 58.9487 91.0 59.012199 783.0 63.3536 88.0 71.012199 999.0 73.027702 232.0 80.847603 101.0 85.027901 244.0 87.007202 503.0 89.022903 167.0 99.007202 155.0 101.022598 428.0 113.023102 192.0 134.538696 118.0 161.044403 235.0 179.9953 104.0 188.470993 100.0 201.113098 130.0 291.145813 428.0 398.785309 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330409 PEPMASS=683.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1235 Da; putative annotation: N/A; putative formula: C24H24O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330409 SCANS=8870 58.004601 18.0 59.012501 487.0 71.008598 19.0 71.012398 509.0 72.991699 133.0 73.028 83.0 83.012398 25.0 85.028099 172.0 87.007103 97.0 89.023003 999.0 91.800697 129.0 95.012398 41.0 97.027802 39.0 99.0075 76.0 101.023003 697.0 101.0299 22.0 110.974197 78.0 113.023003 537.0 117.018303 18.0 119.0336 490.0 123.043999 42.0 125.0233 161.0 131.033798 85.0 135.0439 80.0 141.018097 30.0 143.033798 134.0 149.044403 21.0 151.039703 36.0 159.029495 23.0 161.044403 234.0 179.034195 146.0 179.055099 422.0 197.044495 298.0 203.055206 32.0 221.065903 517.0 230.390793 18.0 239.055893 65.0 245.065903 40.0 263.077087 32.0 265.704102 17.0 305.088989 20.0 323.097992 62.0 365.108704 18.0 383.119385 143.0 407.118408 26.0 408.841003 23.0 467.139191 27.0 485.150085 60.0 588.056519 19.0 647.203003 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330410 PEPMASS=402.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 209.1781 Da; putative annotation: N/A; putative formula: C13H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_146NEG:scan:5428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330410 SCANS=8871 71.014099 67.0 72.993401 121.0 73.0298 43.0 83.014099 10.0 85.0299 127.0 89.025002 58.0 95.014198 28.0 101.025002 88.0 103.004303 58.0 113.025002 358.0 121.030098 13.0 131.035797 110.0 133.014999 29.0 157.015305 27.0 163.025803 15.0 175.026093 38.0 193.036697 999.0 314.078003 15.0 402.207489 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330411 PEPMASS=794.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330411 SCANS=8872 59.013199 135.0 71.0131 153.0 73.028603 104.0 83.013603 24.0 85.028801 30.0 87.008202 32.0 89.0242 178.0 95.013397 13.0 97.029404 53.0 101.0243 249.0 113.024597 136.0 115.039902 14.0 119.034897 68.0 125.0242 18.0 128.035797 999.0 131.035095 17.0 143.035095 60.0 161.046204 304.0 179.055298 169.0 200.055893 25.0 221.066605 100.0 263.075714 19.0 281.088104 11.0 290.087097 23.0 341.111511 60.0 383.122314 114.0 425.126892 18.0 545.168579 27.0 665.2099 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330412 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run382:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330412 SCANS=8873 59.010399 69.0 59.013199 999.0 62.852001 43.0 64.167198 48.0 64.664001 47.0 71.013298 409.0 85.028999 196.0 89.024101 213.0 89.945503 50.0 94.566902 48.0 101.0243 233.0 109.767097 52.0 110.216698 71.0 113.0242 182.0 129.153503 56.0 131.034897 67.0 143.034302 61.0 221.046494 131.0 221.066895 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330413 PEPMASS=313.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 178.0483 Da; putative annotation: Galactonic acid; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:4571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330413 SCANS=8874 59.012901 14.0 59.013302 17.0 59.013699 13.0 71.012299 15.0 71.012901 24.0 71.013397 27.0 71.014 21.0 72.990898 13.0 72.991501 42.0 72.992104 75.0 72.992699 104.0 72.993202 87.0 72.993797 51.0 72.9944 18.0 75.005203 13.0 75.005798 18.0 75.006401 53.0 75.007004 178.0 75.007599 349.0 75.008202 521.0 75.008797 486.0 75.009499 302.0 75.010101 131.0 75.010696 33.0 75.011902 12.0 87.007599 13.0 87.008301 19.0 87.009102 19.0 87.009903 14.0 117.017197 16.0 117.018402 24.0 117.0196 24.0 117.020798 18.0 135.022293 15.0 135.023804 38.0 135.025299 131.0 135.026794 412.0 135.028305 733.0 135.0298 999.0 135.031204 820.0 135.0327 487.0 135.034195 176.0 135.035706 42.0 135.037201 13.0 135.038605 15.0 139.335297 13.0 210.455002 12.0 246.752899 13.0 246.7565 14.0 274.022491 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330414 PEPMASS=535.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.185 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330414 SCANS=8875 59.0159 162.0 59.020699 162.0 71.016899 236.0 89.028099 694.0 97.0298 138.0 101.022499 599.0 113.024696 447.0 119.036301 153.0 131.033295 160.0 141.059006 999.0 143.032303 335.0 161.048096 400.0 179.059097 750.0 193.120697 146.0 263.125305 569.0 282.080811 235.0 373.182098 677.0 535.093994 324.0 535.232727 811.0 535.259277 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330415 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 328.1158 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H7:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330415 SCANS=8876 59.013302 37.0 63.3283 26.0 66.687401 24.0 71.013496 71.0 83.013702 34.0 85.029404 44.0 101.024498 68.0 109.029503 28.0 113.024597 66.0 121.0299 60.0 123.009804 44.0 125.059097 27.0 136.988907 45.0 137.024704 209.0 137.996704 37.0 138.032593 52.0 141.058701 32.0 153.019699 187.0 153.056305 217.0 154.027695 50.0 168.042999 999.0 181.014694 140.0 182.021896 246.0 183.031006 134.0 183.066406 338.0 196.038895 47.0 197.045898 742.0 326.065613 88.0 341.088013 426.0 363.977295 30.0 525.16272 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330416 PEPMASS=643.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 462.261 Da; putative annotation: neoandrographolide; putative formula: C26H38O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330416 SCANS=8877 54.116001 22.0 59.012798 471.0 71.012802 232.0 73.028503 239.0 83.012703 61.0 85.028503 68.0 87.007698 46.0 88.299797 27.0 89.0233 307.0 97.028397 82.0 101.023399 999.0 102.706902 26.0 103.038902 98.0 105.9907 27.0 113.0233 180.0 115.038902 52.0 116.927399 77.0 119.033798 123.0 124.663101 28.0 125.023399 30.0 131.033997 50.0 132.0737 22.0 143.033997 204.0 161.044601 238.0 163.060196 213.0 171.992203 29.0 179.055298 34.0 189.127701 28.0 191.681198 29.0 199.165802 26.0 205.070602 163.0 247.082001 147.0 264.669189 28.0 303.499115 79.0 303.520203 33.0 343.176392 30.0 416.677002 27.0 479.263702 43.0 497.276001 103.0 581.581482 26.0 643.332214 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330417 PEPMASS=593.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 444.2358 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330417 SCANS=8878 59.013 401.0 59.014599 14.0 60.016399 12.0 71.0131 403.0 72.992401 11.0 73.028801 62.0 83.013199 13.0 85.0289 70.0 87.0084 16.0 89.023903 999.0 90.027496 31.0 91.913399 14.0 95.013603 14.0 99.008499 31.0 101.024101 415.0 102.027496 27.0 112.985497 21.0 113.0243 224.0 119.034798 140.0 125.0242 48.0 129.019196 43.0 131.034805 480.0 132.038406 33.0 135.045197 24.0 143.034805 71.0 149.045303 442.0 150.048706 30.0 161.024399 40.0 161.045395 66.0 173.045502 22.0 179.034805 35.0 179.056198 47.0 191.056 462.0 192.059097 40.0 221.066803 19.0 223.170502 12.0 233.066605 26.0 251.077606 16.0 271.025085 27.0 284.032593 21.0 285.039398 43.0 293.087585 17.0 300.027893 73.0 301.0336 44.0 311.098694 15.0 311.128815 16.0 415.233704 160.0 416.236786 48.0 547.275574 98.0 548.280579 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330418 PEPMASS=782.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 34:2 (delta mass: 67.971 Da; putative annotation: N/A; putative formula: C3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_57.155:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330418 SCANS=8879 140.012405 15.0 196.0392 12.0 253.216904 626.0 279.233185 16.0 281.248108 785.0 450.262512 42.0 460.277191 11.0 478.288788 40.0 714.502808 999.0 782.490112 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330419 PEPMASS=353.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.0781 Da; putative annotation: N/A; putative formula: C5H13N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201907_SW_3838_neg:scan:4066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330419 SCANS=8880 57.034 11.0 59.013302 220.0 71.013496 690.0 72.992798 12.0 73.029198 258.0 83.013603 44.0 85.029297 207.0 87.008598 33.0 89.0243 83.0 95.013802 31.0 97.029404 35.0 99.008698 119.0 101.0243 656.0 113.024399 524.0 116.906998 408.0 125.0243 32.0 129.019302 17.0 143.034897 84.0 159.0298 162.0 161.045502 999.0 189.040405 170.0 225.017303 18.0 247.133698 12.0 306.954712 181.0 309.134491 13.0 309.170288 10.0 353.125214 35.0 353.160889 44.0 353.197906 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330420 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 59.009 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:3980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330420 SCANS=8881 60.684601 34.0 62.452801 33.0 73.544502 34.0 74.989899 39.0 75.816803 37.0 86.148903 39.0 102.285698 35.0 103.267998 34.0 105.112198 35.0 109.515503 32.0 133.028198 190.0 134.036194 999.0 137.023102 148.0 139.039001 44.0 142.008499 36.0 149.059692 183.0 150.031097 49.0 153.918304 38.0 162.307602 35.0 168.467102 34.0 178.026199 461.0 185.5634 35.0 193.049698 127.0 220.209106 81.0 220.216507 37.0 222.016602 88.0 237.039902 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330421 PEPMASS=407.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.1685 Da; putative annotation: N/A; putative formula: C13H20N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330421 SCANS=8882 51.579601 21.0 59.013599 118.0 71.013496 87.0 72.992699 37.0 75.008499 102.0 85.029404 358.0 87.008301 36.0 89.0242 75.0 92.063202 40.0 95.013702 102.0 99.008598 88.0 101.024002 31.0 103.003403 94.0 113.018501 28.0 113.0243 999.0 115.003799 38.0 117.019402 52.0 119.011002 24.0 128.098297 28.0 129.019302 93.0 157.014603 30.0 175.024506 372.0 193.035706 230.0 208.846802 27.0 211.994293 30.0 231.033203 299.0 231.066498 111.0 231.106903 85.0 231.160004 941.0 245.417603 30.0 262.192688 28.0 303.317596 26.0 327.108093 79.0 403.084503 26.0 407.141296 46.0 407.188995 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330422 PEPMASS=405.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 212.0472 Da; putative annotation: N/A; putative formula: C13H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330422 SCANS=8883 59.0135 84.0 59.866402 20.0 69.279198 23.0 71.013603 44.0 72.992897 174.0 75.008797 37.0 85.029404 119.0 85.964401 21.0 89.0243 68.0 95.013603 31.0 101.024399 64.0 103.0037 133.0 109.194901 23.0 113.024399 489.0 113.728897 26.0 127.0513 152.0 130.087097 575.0 131.035095 100.0 133.014206 30.0 162.391693 24.0 164.716797 29.0 168.519394 25.0 175.024796 111.0 185.060806 511.0 187.006607 29.0 193.017303 49.0 193.035202 999.0 198.125198 32.0 251.152603 33.0 273.161987 36.0 274.1203 391.0 281.111694 31.0 290.186493 50.0 314.189392 24.0 361.224396 64.0 387.23761 64.0 405.207886 471.0 405.253906 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330423 PEPMASS=833.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 654.3628 Da; putative annotation: N/A; putative formula: C35H50N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330423 SCANS=8884 59.0126 292.0 71.012604 330.0 72.069504 56.0 72.992104 59.0 73.027901 67.0 85.028297 57.0 89.023102 492.0 94.447304 64.0 96.998802 117.0 101.023102 361.0 112.9842 57.0 113.023003 264.0 119.033897 310.0 120.348701 45.0 129.235703 61.0 131.034103 90.0 143.033096 67.0 161.044601 89.0 179.054993 231.0 188.668396 54.0 190.826996 55.0 218.766998 67.0 226.757507 51.0 593.579285 53.0 607.352722 97.0 711.184387 59.0 787.413574 999.0 803.08252 53.0 833.419189 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330424 PEPMASS=751.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 588.3875 Da; putative annotation: N/A; putative formula: C36H54N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330424 SCANS=8885 58.004601 43.0 59.012501 578.0 71.012398 223.0 72.991699 52.0 72.9953 11.0 73.028198 96.0 85.028099 130.0 87.007103 14.0 89.023003 456.0 89.028603 22.0 101.023102 251.0 103.038696 396.0 109.027802 11.0 119.0336 181.0 123.505402 12.0 127.039001 68.0 134.124405 12.0 145.0495 151.0 153.717606 12.0 161.044296 17.0 163.060104 999.0 171.138 504.0 199.168198 16.0 213.148605 14.0 218.369003 18.0 225.185303 381.0 333.191406 76.0 369.228302 21.0 387.239014 14.0 430.073792 13.0 541.374329 220.0 689.069275 15.0 705.458923 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330425 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 40.0306 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330425 SCANS=8886 51.7537 200.0 57.033001 250.0 59.012402 999.0 64.834702 205.0 71.012497 647.0 76.3218 211.0 85.028198 256.0 101.023201 275.0 136.5177 227.0 148.039703 376.0 150.7229 225.0 157.059998 228.0 205.065796 239.0 213.288406 212.0 217.072205 258.0 217.107498 224.0 235.077896 688.0 235.117996 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330426 PEPMASS=993.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 652.5111 Da; putative annotation: N/A; putative formula: C32H64N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330426 SCANS=8887 71.012398 172.0 78.957603 75.0 84.989304 454.0 89.022903 317.0 92.926697 146.0 94.923599 179.0 97.714897 87.0 98.130798 36.0 101.023003 155.0 110.770699 47.0 113.0233 134.0 119.033501 208.0 143.033997 119.0 152.994507 401.0 161.0448 70.0 179.055603 422.0 213.454803 37.0 235.210693 36.0 253.217194 139.0 253.507904 35.0 255.233795 179.0 259.096405 67.0 279.232086 46.0 281.248199 389.0 282.252686 50.0 283.242615 50.0 283.265411 343.0 284.267212 44.0 303.232513 301.0 304.236206 50.0 325.183899 36.0 327.232086 170.0 341.108093 999.0 342.111298 156.0 417.240387 47.0 419.256592 430.0 420.259796 139.0 425.260315 140.0 426.260193 67.0 437.266113 137.0 463.223907 118.0 604.896912 37.0 736.978027 38.0 747.50238 256.0 748.497986 291.0 749.498474 52.0 834.525513 67.0 850.894714 35.0 911.554077 59.0 912.403076 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330427 PEPMASS=455.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 260.2133 Da; putative annotation: N/A; putative formula: C18H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:12266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330427 SCANS=8888 51.972801 29.0 52.136299 26.0 54.165001 30.0 57.033901 71.0 59.013199 153.0 61.750198 34.0 69.697403 35.0 71.013397 196.0 71.830399 42.0 72.9925 58.0 75.008301 732.0 79.875198 36.0 85.029198 127.0 86.873703 35.0 87.0084 250.0 88.851303 33.0 89.024101 48.0 89.685402 38.0 94.893501 38.0 99.008598 165.0 111.008797 55.0 117.055901 39.0 126.420197 43.0 129.015198 44.0 129.019196 258.0 131.854797 35.0 143.739594 42.0 145.318802 37.0 152.995407 58.0 158.911697 40.0 177.040298 999.0 178.044098 82.0 227.201996 97.0 242.265106 38.0 277.217194 597.0 278.2211 146.0 295.246887 121.0 299.726501 40.0 313.256592 152.0 331.267609 136.0 333.165894 45.0 367.304901 80.0 385.313812 128.0 388.893188 50.0 393.19519 61.0 455.264709 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330428 PEPMASS=1031.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 608.174 Da; putative annotation: N/A; putative formula: C28H32O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330428 SCANS=8889 101.024399 10.0 109.029503 49.0 111.045197 137.0 113.024399 14.0 121.029503 21.0 123.045197 188.0 137.024506 96.0 155.035004 194.0 161.045593 57.0 202.078796 15.0 285.098114 46.0 299.077393 33.0 317.087891 40.0 405.119202 80.0 423.1297 384.0 449.109192 47.0 455.119812 17.0 561.160828 999.0 607.166809 35.0 699.192688 85.0 985.296326 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330429 PEPMASS=380.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 136.0432 Da; putative annotation: N/A; putative formula: C10H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S2_W1:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330429 SCANS=8890 82.962402 18.0 91.054703 289.0 95.050598 13.0 96.009697 26.0 98.025398 40.0 108.045799 14.0 116.036797 36.0 135.041794 31.0 135.055496 16.0 147.058502 24.0 153.066605 172.0 183.060196 18.0 185.033997 36.0 196.071594 117.0 201.067398 38.0 205.020096 29.0 216.048004 20.0 226.062897 61.0 226.072006 30.0 227.052505 30.0 244.076706 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330430 PEPMASS=248.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330430 SCANS=8891 50.957401 12.0 52.333302 12.0 59.012699 12.0 60.740501 13.0 70.016098 13.0 80.115799 12.0 90.332603 13.0 91.054497 63.0 100.075798 185.0 100.536903 13.0 104.688698 13.0 112.075897 115.0 130.086304 285.0 147.044205 171.0 151.002502 19.0 162.055099 131.0 164.058502 11.0 164.070908 999.0 176.071198 40.0 204.066895 38.0 204.103699 34.0 204.139999 19.0 221.651993 16.0 230.090805 16.0 248.062607 25.0 248.096603 117.0 248.129501 542.0 248.158707 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330431 PEPMASS=589.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 440.1328 Da; putative annotation: N/A; putative formula: C21H28O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:7025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330431 SCANS=8892 58.004902 68.0 59.012699 459.0 61.987598 82.0 71.012901 362.0 89.023499 673.0 98.748497 74.0 101.023697 115.0 113.0233 243.0 128.034805 132.0 131.034103 163.0 143.415802 79.0 149.044907 262.0 149.058701 116.0 175.039597 113.0 193.050507 483.0 195.123093 78.0 221.859207 143.0 235.061996 139.0 265.071594 999.0 325.091309 376.0 402.755402 77.0 497.322388 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330432 PEPMASS=765.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 616.1857 Da; putative annotation: N/A; putative formula: C37H32N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330432 SCANS=8893 59.012699 543.0 71.012703 541.0 87.975098 434.0 89.023399 893.0 101.023102 547.0 101.0299 412.0 113.0233 767.0 128.0345 728.0 131.033798 818.0 151.386398 413.0 221.455795 999.0 717.596008 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330433 PEPMASS=531.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 382.1485 Da; putative annotation: N/A; putative formula: C16H30O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330433 SCANS=8894 59.012699 393.0 59.056599 128.0 71.012901 359.0 74.761101 123.0 85.028603 129.0 88.039299 189.0 89.023399 534.0 101.022301 135.0 113.0233 312.0 127.049797 123.0 128.034393 437.0 131.033798 421.0 161.605804 126.0 181.675293 115.0 183.793198 124.0 196.765396 123.0 213.328903 133.0 221.1035 999.0 221.904099 138.0 353.144501 901.0 369.177704 245.0 395.347687 120.0 405.713715 127.0 418.370697 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330434 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 522.1361 Da; putative annotation: N/A; putative formula: C28H28O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1698_Ld1s_liver_P79_20200815060626:scan:70 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330434 SCANS=8895 50.586201 285.0 50.974998 267.0 59.008598 677.0 70.361397 584.0 70.3647 319.0 71.008499 999.0 73.024399 449.0 78.954498 333.0 89.021797 562.0 96.539803 400.0 97.028801 413.0 101.023598 716.0 113.023804 277.0 116.236 271.0 134.217102 282.0 161.044907 823.0 179.054306 331.0 181.923798 319.0 190.829895 311.0 221.065903 664.0 383.119812 369.0 536.654175 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330435 PEPMASS=520.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 345.123 Da; putative annotation: N/A; putative formula: C19H15N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330435 SCANS=8896 57.033699 27.0 59.0131 161.0 71.013199 84.0 72.9925 115.0 73.028801 14.0 75.008102 93.0 85.0289 325.0 87.008102 60.0 89.023804 59.0 95.013397 133.0 99.008499 115.0 101.024002 13.0 103.003304 84.0 113.0243 999.0 114.027702 12.0 115.003502 31.0 117.018997 57.0 119.050102 33.0 121.065498 51.0 129.018997 47.0 133.014297 13.0 134.061401 21.0 157.014297 26.0 165.055695 110.0 175.024704 253.0 178.051102 107.0 203.083099 26.0 212.002899 11.0 297.097687 157.0 319.981201 11.0 341.087708 488.0 342.091492 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330436 PEPMASS=749.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 570.092 Da; putative annotation: N/A; putative formula: C30H22N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330436 SCANS=8897 55.018902 51.0 57.034599 34.0 58.006001 59.0 59.013901 663.0 68.933403 19.0 69.034698 52.0 69.6605 19.0 71.009399 38.0 71.014 804.0 72.993202 85.0 73.029701 143.0 78.804199 21.0 81.034798 27.0 83.014198 127.0 85.029701 190.0 87.008797 79.0 89.024696 318.0 95.013901 81.0 97.029701 161.0 99.008904 47.0 101.024498 644.0 111.009102 27.0 113.024498 175.0 115.040802 29.0 119.035202 139.0 123.125397 18.0 125.024498 101.0 131.035294 24.0 143.035095 99.0 144.123795 20.0 161.045593 561.0 179.050598 411.0 221.046097 382.0 221.068405 15.0 223.155396 18.0 261.665802 22.0 263.038605 93.0 281.047089 42.0 323.053986 51.0 341.06189 55.0 383.066803 999.0 383.123596 25.0 447.445007 22.0 479.552887 19.0 485.08371 27.0 545.092773 277.0 658.294128 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330437 PEPMASS=229.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 41.9657 Da; putative annotation: N/A; putative formula: C26H38N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_BLK4_ExCtrl-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run347:scan:4724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330437 SCANS=8898 61.9883 29.0 84.938698 58.0 85.946503 25.0 99.925797 164.0 100.933601 85.0 100.937599 12.0 101.941597 15.0 102.931999 25.0 113.941399 16.0 114.949303 52.0 115.920799 79.0 116.928596 88.0 117.919197 22.0 128.928406 16.0 129.936401 82.0 141.936401 59.0 142.944199 87.0 143.951996 169.0 144.923492 55.0 146.921799 24.0 146.966003 74.0 147.947006 35.0 157.931305 50.0 158.939301 16.0 173.494095 12.0 173.503204 25.0 175.941895 379.0 186.934006 125.0 187.941895 999.0 187.951294 13.0 187.957108 17.0 202.078796 193.0 202.095901 45.0 202.100601 27.0 218.923401 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330438 PEPMASS=421.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Glu (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330438 SCANS=8899 51.841702 33.0 59.012402 44.0 61.986698 121.0 71.012199 41.0 75.034302 31.0 89.023003 32.0 91.798897 34.0 102.054604 271.0 106.9291 35.0 128.033997 999.0 129.101898 110.0 130.085999 774.0 146.044296 191.0 147.352798 35.0 171.149597 158.0 197.128799 50.0 202.107407 61.0 215.139206 324.0 241.118607 176.0 259.129395 492.0 301.054108 31.0 331.150909 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330439 PEPMASS=595.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 352.2196 Da; putative annotation: N/A; putative formula: C12H24N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:23_AA_ester_V70_F3:scan:3588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330439 SCANS=8900 199.007202 25.0 200.015198 19.0 213.022797 18.0 227.038406 29.0 228.046295 19.0 242.061996 34.0 243.069702 999.0 595.295471 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330440 PEPMASS=467.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.0849 Da; putative annotation: N/A; putative formula: C15H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:4276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330440 SCANS=8901 59.012402 163.0 59.012901 282.0 59.013302 347.0 59.013699 251.0 59.014099 135.0 69.034203 117.0 71.011803 136.0 71.012398 420.0 71.012901 745.0 71.013496 999.0 71.014099 792.0 71.014603 457.0 71.015198 138.0 73.028603 130.0 73.029198 147.0 73.0298 118.0 85.029099 126.0 87.008301 138.0 87.009102 148.0 87.009804 115.0 89.022102 134.0 89.022903 320.0 89.023697 522.0 89.024498 544.0 89.025299 353.0 89.0261 171.0 97.028503 229.0 97.029404 291.0 97.030296 210.0 101.021797 134.0 101.022697 321.0 101.023697 524.0 101.024696 561.0 101.025597 368.0 101.026604 177.0 113.023903 124.0 113.025101 119.0 119.034401 125.0 119.035698 119.0 143.0354 123.0 161.043701 211.0 161.0457 293.0 161.047607 165.0 179.056198 138.0 179.058502 138.0 221.060699 198.0 221.063797 339.0 221.066895 439.0 221.070099 339.0 221.073196 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330441 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run563:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330441 SCANS=8902 71.013802 61.0 85.029404 14.0 87.008797 11.0 89.024399 183.0 99.008797 15.0 101.024399 125.0 113.024498 110.0 119.035004 109.0 121.029503 51.0 123.045197 236.0 125.024498 21.0 131.035095 27.0 143.035004 67.0 149.0457 16.0 161.045593 149.0 161.081894 14.0 179.056198 358.0 202.078796 147.0 202.095901 38.0 202.100601 21.0 202.107498 11.0 221.066696 89.0 239.092697 15.0 245.066696 27.0 263.077301 32.0 285.098114 34.0 323.098511 421.0 341.1091 336.0 447.150787 999.0 447.184296 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330442 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 178.0478 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330442 SCANS=8903 54.4702 48.0 58.726299 48.0 59.012299 228.0 64.203598 53.0 71.012199 94.0 72.991501 59.0 73.028 121.0 75.0075 488.0 85.028 110.0 87.771896 51.0 89.023003 332.0 96.958702 999.0 97.027901 73.0 97.6847 57.0 101.0233 315.0 113.023003 123.0 119.033798 69.0 128.033798 163.0 129.018097 193.0 142.970703 54.0 159.029907 101.0 161.044693 142.0 167.880707 52.0 176.900208 517.0 177.039307 321.0 179.055206 87.0 221.067703 110.0 232.876495 67.0 258.490692 54.0 277.288208 68.0 290.479492 66.0 519.158081 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330443 PEPMASS=732.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 391.1247 Da; putative annotation: N/A; putative formula: C16H29N3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330443 SCANS=8904 59.012798 19.0 61.476501 19.0 68.232597 22.0 70.115097 22.0 71.012703 75.0 75.088097 21.0 77.385498 20.0 89.023201 207.0 90.026802 48.0 92.216301 85.0 92.2229 61.0 96.9589 34.0 101.023697 110.0 110.387199 22.0 113.023499 52.0 119.033997 181.0 120.037697 48.0 121.038399 30.0 123.586502 22.0 140.010895 43.0 140.679001 23.0 143.034195 27.0 161.044098 54.0 162.046997 30.0 179.054794 310.0 180.057404 109.0 181.059204 92.0 255.203506 35.0 255.231094 999.0 297.277802 321.0 331.274292 28.0 341.105988 513.0 342.109894 529.0 343.110992 509.0 344.113892 377.0 410.223206 25.0 510.921204 30.0 670.507812 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330444 PEPMASS=254.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 75.0107 Da; putative annotation: N/A; putative formula: C5HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_01_neg_04:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330444 SCANS=8905 59.014301 352.0 60.6343 58.0 63.076801 54.0 71.014297 161.0 74.985901 56.0 76.400299 57.0 81.008598 54.0 84.950203 56.0 85.0299 218.0 87.008797 96.0 89.024902 845.0 90.115997 60.0 91.040497 334.0 98.5028 70.0 99.0093 69.0 101.024803 999.0 107.1661 57.0 109.9263 162.0 113.024803 872.0 119.035301 283.0 119.327103 81.0 121.177002 59.0 131.035004 112.0 134.207199 53.0 143.035095 473.0 156.369095 66.0 161.0457 745.0 163.990799 58.0 179.055801 313.0 191.483597 58.0 196.853104 139.0 216.194504 54.0 226.308197 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330445 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 160.0383 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_21_HILICneg:scan:12038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330445 SCANS=8906 53.081402 64.0 56.5648 63.0 59.014099 203.0 71.014503 149.0 83.880203 57.0 89.024696 166.0 101.025101 124.0 124.007896 76.0 128.649796 59.0 147.470795 57.0 181.072403 999.0 302.985992 69.0 322.990997 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330446 PEPMASS=788.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:QC_Pool_d5_MS3ITfinal_neg_1:scan:6357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330446 SCANS=8907 152.995605 15.0 253.217606 24.0 255.233093 69.0 281.24881 999.0 282.251709 10.0 283.264496 54.0 417.241394 18.0 419.257202 71.0 437.267487 28.0 446.304413 32.0 464.315002 103.0 701.512085 78.0 728.559814 586.0 729.563293 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330447 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 260.0448 Da; putative annotation: N/A; putative formula: C13H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330447 SCANS=8908 59.0131 691.0 71.013397 871.0 74.412697 392.0 75.415001 380.0 85.029404 561.0 89.024002 457.0 101.011902 408.0 120.9907 413.0 145.029404 999.0 151.064102 447.0 179.0569 721.0 197.9664 450.0 265.094208 519.0 357.117706 688.0 411.114105 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330448 PEPMASS=1021.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309378 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 444.1994 Da; putative annotation: N/A; putative formula: C21H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330448 SCANS=8909 104.996696 11.0 109.029198 20.0 125.023804 340.0 132.590897 16.0 137.023499 52.0 151.039093 28.0 161.023605 98.0 165.017899 21.0 173.464096 21.0 173.496704 18.0 173.512299 57.0 173.530701 294.0 173.5522 281.0 173.571198 38.0 173.586594 27.0 175.039993 19.0 177.018204 17.0 179.034103 26.0 187.039597 25.0 203.070999 41.0 205.013397 24.0 205.050293 35.0 245.047897 43.0 245.080994 116.0 255.030594 23.0 273.041412 51.0 285.041199 23.0 287.055115 75.0 289.070801 600.0 289.10791 20.0 299.054901 32.0 339.08551 39.0 381.097687 20.0 407.075409 549.0 408.080414 22.0 425.085785 290.0 451.102386 76.0 577.027222 33.0 577.132874 999.0 578.137512 72.0 751.1427 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330449 PEPMASS=1123.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380888-01![(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330449 SCANS=8910 113.024101 10.0 125.0242 30.0 133.029099 66.0 135.0448 40.0 161.023895 587.0 161.039001 20.0 162.282394 12.0 173.533096 301.0 173.552307 181.0 179.034698 21.0 183.479706 14.0 195.934799 13.0 228.065201 13.0 321.139191 13.0 335.496796 12.0 461.167206 24.0 477.158691 18.0 548.884277 14.0 623.218506 280.0 785.122925 18.0 785.250305 999.0 786.25238 78.0 926.004822 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330450 PEPMASS=845.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 342.1155 Da; putative annotation: N/A; putative formula: C25H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330450 SCANS=8911 89.023399 93.0 101.023399 104.0 113.0233 68.0 119.033798 51.0 131.033798 31.0 137.4673 11.0 143.0336 44.0 161.044296 119.0 173.540405 231.0 179.054901 254.0 221.065506 153.0 249.713699 13.0 281.086609 20.0 323.097595 37.0 341.107513 69.0 383.1185 35.0 443.134888 25.0 503.0737 30.0 503.160187 999.0 504.162201 62.0 523.473816 14.0 823.678711 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330451 PEPMASS=624.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 318.1233 Da; putative annotation: N/A; putative formula: C14H23O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330451 SCANS=8912 55.590801 89.0 56.261101 95.0 74.023804 155.0 99.055298 187.0 128.0345 898.0 128.520203 112.0 143.045303 999.0 160.0065 320.0 177.034302 132.0 179.045303 194.0 179.350204 103.0 210.088303 216.0 220.427704 375.0 242.284103 108.0 254.078598 366.0 268.174286 111.0 272.089203 555.0 288.067596 117.0 306.075989 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330452 PEPMASS=444.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330452 SCANS=8913 58.028801 90.0 65.4851 73.0 74.023598 205.0 86.023697 94.0 95.954102 73.0 99.055099 150.0 128.034393 758.0 143.045303 999.0 146.045593 91.0 160.007004 276.0 172.0513 80.0 177.032806 153.0 179.045502 313.0 210.088196 271.0 219.510193 346.0 254.077896 280.0 272.088989 401.0 303.152802 98.0 306.075989 768.0 424.036102 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330453 PEPMASS=925.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 356.2431 Da; putative annotation: N/A; putative formula: C18H36N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3074:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330453 SCANS=8914 85.031601 25.0 125.0224 999.0 145.027695 39.0 151.001404 118.0 222.089493 18.0 228.042404 23.0 241.082001 20.0 243.076904 24.0 268.038086 25.0 277.053986 26.0 280.124786 21.0 282.0513 60.0 283.048309 49.0 291.06311 21.0 318.097595 62.0 322.048889 73.0 325.069702 162.0 327.003906 40.0 332.075897 52.0 346.095612 25.0 349.099915 18.0 350.082092 22.0 358.132812 37.0 362.0784 21.0 369.105103 18.0 375.08371 38.0 375.130005 21.0 386.078094 21.0 389.072906 27.0 399.141815 36.0 402.116791 46.0 404.104187 39.0 405.087006 19.0 415.135986 26.0 417.135803 41.0 428.09021 23.0 443.110901 330.0 444.113312 22.0 448.069397 24.0 459.146088 21.0 460.164886 19.0 473.018005 28.0 476.283386 42.0 483.1362 68.0 504.989014 40.0 507.137512 88.0 525.152222 90.0 569.146118 603.0 570.156921 70.0 574.990784 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330454 PEPMASS=927.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 456.2507 Da; putative annotation: N/A; putative formula: C27H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330454 SCANS=8915 100.9356 19.0 105.5383 13.0 112.109398 19.0 205.015106 45.0 207.030807 498.0 208.037598 32.0 229.039597 15.0 233.911896 32.0 234.059204 17.0 236.087799 27.0 245.790604 15.0 250.077499 41.0 251.089203 19.0 259.05899 20.0 282.070312 49.0 384.654785 33.0 453.231812 98.0 454.239014 63.0 455.197113 24.0 455.247589 999.0 456.254486 157.0 467.175293 15.0 469.252289 30.0 470.231415 23.0 471.276794 211.0 472.278595 51.0 733.360229 19.0 803.03717 15.0 908.301819 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330455 PEPMASS=335.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-His (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:11_b3t1_blank:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330455 SCANS=8916 51.523399 14.0 52.180099 14.0 61.565498 17.0 67.029198 20.0 71.545303 18.0 80.805099 17.0 81.0448 42.0 93.044899 53.0 100.6241 15.0 110.071404 341.0 129.102493 102.0 130.086197 94.0 137.034897 23.0 154.061493 191.0 154.945496 15.0 169.097397 113.0 170.940308 29.0 205.145996 90.0 223.156097 170.0 249.138 20.0 265.05011 20.0 267.146301 999.0 289.131592 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330456 PEPMASS=545.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 351.9995 Da; putative annotation: N/A; putative formula: C15H13O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330456 SCANS=8917 59.0135 34.0 71.013603 36.0 72.992996 103.0 85.029297 12.0 89.024498 49.0 92.065598 17.0 101.0243 14.0 102.956703 34.0 103.0037 47.0 104.953796 35.0 107.878899 10.0 112.985703 36.0 113.0243 62.0 131.034897 55.0 133.013901 12.0 139.001099 19.0 140.980499 129.0 154.996399 23.0 157.014008 17.0 166.996201 42.0 168.975693 39.0 170.944305 11.0 175.024796 17.0 193.020905 18.0 193.035202 999.0 215.016403 49.0 244.966003 16.0 250.994095 29.0 259.818604 10.0 261.024414 71.0 272.996887 22.0 274.97641 178.0 286.977203 15.0 288.955109 138.0 289.017303 23.0 290.432892 10.0 294.313202 13.0 304.986511 22.0 312.363586 10.0 318.965607 184.0 349.039001 44.0 378.985687 90.0 391.047791 21.0 409.059906 709.0 511.522095 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330457 PEPMASS=599.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 424.1995 Da; putative annotation: N/A; putative formula: C24H28N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330457 SCANS=8918 53.167599 31.0 56.117001 31.0 57.0341 44.0 59.0135 116.0 67.526497 34.0 69.0522 31.0 71.013603 137.0 72.676102 37.0 72.992996 42.0 85.029503 272.0 87.731102 44.0 89.024002 58.0 95.013802 105.0 97.177597 47.0 99.0084 89.0 99.950897 40.0 102.545403 41.0 103.003502 79.0 113.0243 861.0 117.0196 46.0 129.019196 50.0 135.941498 38.0 150.867004 44.0 174.092407 527.0 175.024796 324.0 187.087997 59.0 189.837097 45.0 218.082794 51.0 231.077301 114.0 277.107788 47.0 331.206085 44.0 333.162689 55.0 398.96701 50.0 423.192505 999.0 444.546387 41.0 463.180298 100.0 599.315186 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330458 PEPMASS=741.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 386.1689 Da; putative annotation: N/A; putative formula: C17H26N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330458 SCANS=8919 57.033501 75.0 59.012798 64.0 72.347702 26.0 85.028397 999.0 92.374496 33.0 101.023102 26.0 125.0224 32.0 129.018097 121.0 147.028702 177.0 150.301407 29.0 163.038895 43.0 173.008408 49.0 191.018906 763.0 191.055099 116.0 196.156204 32.0 207.305298 29.0 209.029495 517.0 224.277695 29.0 278.97821 32.0 283.77951 28.0 355.067108 301.0 467.705994 31.0 572.126526 33.0 574.016479 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330459 PEPMASS=423.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 232.0354 Da; putative annotation: N/A; putative formula: CH4N12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330459 SCANS=8920 57.033501 50.0 63.4758 64.0 70.505203 56.0 75.1427 57.0 79.864098 54.0 84.020798 64.0 85.028503 999.0 91.251701 51.0 96.959198 67.0 118.002701 61.0 120.4552 64.0 129.0186 82.0 147.029007 302.0 151.291107 59.0 153.003693 102.0 163.039093 65.0 181.050095 216.0 191.018997 896.0 191.055893 64.0 196.993698 92.0 201.834305 53.0 212.989197 122.0 213.0009 833.0 216.819504 55.0 231.012299 285.0 240.983505 91.0 241.001999 540.0 242.749802 53.0 243.123596 92.0 254.312607 57.0 258.992889 77.0 271.046814 82.0 339.291992 63.0 359.024292 132.0 377.049286 344.0 405.033813 72.0 423.058105 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330460 PEPMASS=684.725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 19.5104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330460 SCANS=8921 78.9589 88.0 89.021896 16.0 96.969704 17.0 119.037003 38.0 128.034302 63.0 143.037201 41.0 146.043304 21.0 179.055099 69.0 194.095795 36.0 197.061798 24.0 238.081406 40.0 239.068207 40.0 251.0755 41.0 256.094391 69.0 264.07019 42.0 281.095093 43.0 299.105408 45.0 334.10141 63.0 341.105591 48.0 342.610809 32.0 351.611298 32.0 383.117401 287.0 386.117493 34.0 443.137787 91.0 484.117004 76.0 485.148712 76.0 504.176514 19.0 635.695923 120.0 665.217285 999.0 678.917908 45.0 684.352173 135.0 684.374512 23.0 684.716919 259.0 684.905884 350.0 684.923584 169.0 684.965576 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330461 PEPMASS=1313.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 876.3064 Da; putative annotation: N/A; putative formula: C58H47N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330461 SCANS=8922 93.032799 12.0 107.048599 63.0 112.0261 13.0 127.049698 39.0 133.028 16.0 140.021194 143.0 155.0448 538.0 161.034302 31.0 169.039398 13.0 192.065704 31.0 245.092896 47.0 263.103699 13.0 275.115112 24.0 329.089111 26.0 437.146606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330462 PEPMASS=1086.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 879.5348 Da; putative annotation: N/A; putative formula: C47H77NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330462 SCANS=8923 87.007202 73.0 93.033096 535.0 135.0439 621.0 137.023102 999.0 163.039001 56.0 179.034103 606.0 207.029297 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330463 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 236.1411 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G11:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330463 SCANS=8924 53.853802 124.0 57.033798 153.0 59.013199 999.0 61.919498 144.0 66.221497 132.0 71.013298 341.0 73.029099 195.0 76.613403 143.0 77.6726 177.0 81.695198 150.0 83.288803 165.0 85.0075 221.0 89.024101 663.0 99.044998 228.0 111.081802 257.0 113.024498 271.0 119.035202 308.0 123.045502 198.0 125.061203 278.0 125.097298 240.0 153.091797 214.0 167.605804 161.0 173.081894 330.0 179.057297 216.0 187.098099 617.0 350.160492 180.0 373.805908 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330464 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 376.189 Da; putative annotation: N/A; putative formula: C14H28N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330464 SCANS=8925 55.300999 18.0 67.025002 16.0 71.014 34.0 75.008904 65.0 85.029999 245.0 87.009201 25.0 89.024696 20.0 95.014397 104.0 99.009399 115.0 101.024902 18.0 103.003799 28.0 109.030098 19.0 113.025101 448.0 114.028297 32.0 115.004402 30.0 115.029404 21.0 117.019897 39.0 127.667702 17.0 129.020004 34.0 130.9814 18.0 135.045898 38.0 154.1064 17.0 175.026306 126.0 175.033905 22.0 179.072296 67.0 180.075699 29.0 193.087997 18.0 253.014694 18.0 280.993988 19.0 316.384888 17.0 321.174011 20.0 328.473114 16.0 345.226898 16.0 359.701904 17.0 361.167603 39.0 375.18399 264.0 453.825989 19.0 551.216125 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330465 PEPMASS=423.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ilicicolin B (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:5247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330465 SCANS=8926 51.094799 16.0 51.566898 12.0 53.666801 16.0 54.106998 14.0 54.210201 16.0 57.151699 15.0 63.071301 15.0 88.501404 15.0 99.234802 19.0 101.117401 15.0 109.5895 16.0 163.038696 95.0 164.046204 20.0 175.038193 25.0 215.518707 18.0 264.651611 20.0 266.540192 17.0 296.552399 18.0 355.227692 999.0 385.498505 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330466 PEPMASS=469.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 276.1724 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330466 SCANS=8927 57.033001 88.0 59.012402 891.0 71.012398 482.0 72.346703 107.0 72.9916 999.0 73.027901 301.0 85.028 740.0 89.022697 362.0 89.544098 104.0 91.791901 109.0 101.022903 356.0 103.002197 306.0 113.023102 957.0 125.115997 100.0 133.013107 110.0 193.034698 371.0 213.5103 97.0 216.457199 111.0 251.227997 92.0 293.43869 102.0 355.75061 98.0 406.263 112.0 409.338501 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330467 PEPMASS=489.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 314.101 Da; putative annotation: N/A; putative formula: C15H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330467 SCANS=8928 53.184299 18.0 53.9767 20.0 57.033199 37.0 59.0126 253.0 59.936001 20.0 63.3909 22.0 71.012604 166.0 72.991798 49.0 75.007401 144.0 85.028099 404.0 87.007401 133.0 89.023102 85.0 91.805702 26.0 95.012199 117.0 97.028 81.0 99.007401 185.0 113.015602 50.0 113.023102 538.0 115.002296 62.0 117.018204 68.0 129.017899 67.0 136.444702 27.0 137.048904 51.0 137.059692 999.0 137.068298 16.0 143.003693 24.0 175.024002 121.0 195.571899 26.0 218.057602 28.0 233.082397 30.0 307.468689 24.0 311.153107 24.0 313.092407 379.0 353.723389 25.0 367.721588 26.0 467.094513 29.0 489.128906 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330468 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:7564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330468 SCANS=8929 55.685699 21.0 56.848999 25.0 61.987 104.0 69.627602 23.0 81.033401 26.0 83.012299 32.0 87.007401 45.0 92.178596 79.0 97.045799 27.0 112.983704 28.0 123.0438 242.0 125.023102 191.0 135.044403 62.0 146.9646 36.0 151.002197 44.0 154.995193 30.0 167.033997 999.0 167.048401 38.0 168.038193 37.0 179.033997 378.0 180.037704 33.0 197.044907 312.0 204.955902 58.0 299.753998 33.0 329.087311 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330469 PEPMASS=858.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.5433 Da; putative annotation: N/A; putative formula: C47H71NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:13696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330469 SCANS=8930 69.033096 18.0 71.012299 731.0 71.0233 15.0 72.991501 28.0 73.028 186.0 78.957497 141.0 83.012299 68.0 85.027901 124.0 87.007202 170.0 87.043503 21.0 89.022797 999.0 89.038399 18.0 95.012299 52.0 96.967903 32.0 97.027802 80.0 99.007004 43.0 101.022797 893.0 101.041397 16.0 111.007004 22.0 113.022697 422.0 115.038498 25.0 119.033203 234.0 125.022598 99.0 131.033203 71.0 141.017105 29.0 143.033203 320.0 149.043793 38.0 152.994003 94.0 161.043701 373.0 179.054306 571.0 203.054092 17.0 221.064804 646.0 222.999603 33.0 235.205307 14.0 241.0103 175.0 242.013504 21.0 245.064896 32.0 255.231293 163.0 256.234985 71.0 263.075714 114.0 279.230896 98.0 280.262787 49.0 281.245911 38.0 297.036285 18.0 303.230988 74.0 304.234589 53.0 391.222107 19.0 534.487427 41.0 696.538025 113.0 858.591187 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330470 PEPMASS=875.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309023 Dicaffeoyl quinic acid (delta mass: 360.1839 Da; putative annotation: N/A; putative formula: C16H32N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_GA8_01_8407:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330470 SCANS=8931 93.002998 28.0 93.032402 33.0 101.055901 28.0 113.023598 21.0 127.0383 18.0 133.024506 62.0 134.036499 36.0 135.044907 541.0 137.025208 47.0 143.034103 26.0 155.032303 231.0 159.044495 46.0 159.602097 23.0 160.016403 28.0 161.021698 484.0 166.009399 43.0 167.022705 18.0 173.043594 834.0 174.044403 32.0 175.082108 27.0 177.880707 27.0 178.028107 37.0 179.034607 621.0 180.039398 54.0 191.054794 515.0 203.026505 30.0 211.073593 34.0 216.989395 24.0 224.997406 29.0 230.4133 24.0 244.979401 25.0 245.076202 19.0 253.143494 24.0 257.074402 20.0 275.892303 19.0 285.04541 21.0 289.008911 18.0 289.071991 37.0 301.124298 20.0 319.129395 26.0 335.0784 332.0 352.074188 24.0 353.086609 999.0 354.095398 124.0 422.832092 31.0 515.119507 940.0 516.128113 188.0 713.250916 21.0 870.442627 20.0 875.250427 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330471 PEPMASS=875.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Dehydrocurvularin (delta mass: 586.2562 Da; putative annotation: N/A; putative formula: C29H39N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8486:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330471 SCANS=8932 123.0494 11.0 131.049103 19.0 134.992996 19.0 146.036499 13.0 150.071899 13.0 154.994003 13.0 162.987595 15.0 175.0401 90.0 183.039703 11.0 190.068497 32.0 201.131393 21.0 203.105499 45.0 212.045197 17.0 229.087906 16.0 245.119995 69.0 247.099594 28.0 248.101593 11.0 288.986115 11.0 289.109314 999.0 289.557007 11.0 290.113007 72.0 290.273193 11.0 291.110504 24.0 323.064789 14.0 468.973389 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330472 PEPMASS=911.591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 479.3154 Da; putative annotation: N/A; putative formula: C29H41N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8509:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330472 SCANS=8933 79.055099 11.0 87.048203 13.0 97.066002 24.0 113.062401 19.0 126.086304 11.0 135.026993 11.0 138.0905 59.0 140.067993 10.0 151.078094 21.0 166.123199 13.0 175.110901 11.0 177.130402 15.0 178.122498 12.0 195.1008 15.0 203.147095 14.0 204.100906 35.0 218.154602 143.0 220.170502 28.0 222.113403 203.0 223.117294 15.0 247.177994 12.0 255.160706 13.0 258.172791 12.0 260.203491 47.0 272.199799 48.0 273.225098 12.0 286.180786 12.0 287.186615 12.0 298.214691 28.0 312.228485 20.0 314.21991 20.0 316.22879 381.0 317.236603 43.0 356.224304 38.0 356.262085 12.0 382.230286 38.0 399.679993 12.0 400.250793 999.0 401.253601 61.0 432.27771 286.0 433.274994 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330473 PEPMASS=787.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of peniprequinolone (delta mass: 405.1785 Da; putative annotation: N/A; putative formula: C21H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G9_RG9_01_8507:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330473 SCANS=8934 151.042801 23.0 202.091797 37.0 215.090195 18.0 242.083801 13.0 254.079193 11.0 259.080688 11.0 274.101898 13.0 294.112396 17.0 306.096893 12.0 308.128601 28.0 310.145203 275.0 317.100311 12.0 332.130096 40.0 349.131104 12.0 350.135803 14.0 367.145905 22.0 382.166412 999.0 383.168488 28.0 787.316895 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330474 PEPMASS=633.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of deferrioxamine E (delta mass: 33.9608 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330474 SCANS=8935 98.022102 117.0 98.023003 183.0 98.023903 188.0 98.024803 123.0 98.025703 60.0 155.116302 86.0 155.118103 111.0 155.119995 86.0 163.0849 57.0 163.086807 73.0 163.088806 55.0 179.079803 78.0 179.082108 95.0 179.084305 70.0 181.090103 91.0 181.092407 295.0 181.094696 542.0 181.097 764.0 181.099304 659.0 181.101593 400.0 181.103897 161.0 199.098206 64.0 199.100906 228.0 199.1035 543.0 199.106201 885.0 199.108902 999.0 199.111496 695.0 199.114197 371.0 199.116898 111.0 217.110596 94.0 217.113693 222.0 217.116699 361.0 217.119705 405.0 217.122803 280.0 217.125793 148.0 399.19989 69.0 399.207397 230.0 399.214996 441.0 399.222595 647.0 399.230103 592.0 399.237701 367.0 399.2453 160.0 599.291321 61.0 599.305176 214.0 599.319214 461.0 599.33313 727.0 599.346985 759.0 599.360901 502.0 599.374817 252.0 599.388672 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330475 PEPMASS=358.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Asn (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-1-433-3-S_IR02__056:scan:5966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330475 SCANS=8936 57.863098 45.0 59.555801 35.0 114.018204 61.0 127.050102 137.0 128.033707 133.0 131.044998 328.0 145.060806 194.0 191.144501 49.0 224.065796 67.0 242.0784 133.0 260.088501 999.0 301.40741 52.0 304.645905 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330476 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 336.2147 Da; putative annotation: N/A; putative formula: C16H32O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330476 SCANS=8937 50.139801 11.0 50.1408 14.0 55.018101 33.0 57.033901 36.0 58.005299 11.0 59.0131 369.0 69.033997 15.0 71.013199 501.0 72.016602 13.0 73.0289 317.0 74.032204 12.0 81.034203 12.0 83.013298 203.0 84.016701 10.0 85.026398 11.0 85.028999 280.0 86.032402 13.0 87.008301 20.0 89.024002 124.0 91.9132 19.0 95.013397 15.0 97.029099 35.0 99.0084 100.0 101.024101 999.0 102.027496 24.0 103.039703 41.0 113.0243 325.0 114.027199 16.0 115.039902 14.0 119.034798 16.0 125.0243 43.0 129.018997 20.0 143.034897 40.0 145.050507 23.0 158.978806 20.0 159.0298 94.0 161.045395 381.0 162.048706 12.0 163.060806 17.0 229.071701 15.0 305.196899 982.0 306.200104 180.0 451.254486 480.0 452.258514 158.0 453.259399 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330477 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_41RM_BESC-360-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run908:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330477 SCANS=8938 59.013302 592.0 71.013496 580.0 79.467102 105.0 80.394897 122.0 84.390999 121.0 85.029099 157.0 87.008499 281.0 89.0242 999.0 101.024498 533.0 113.024101 283.0 119.034798 190.0 131.035004 171.0 149.045395 248.0 178.823593 130.0 179.056 186.0 187.019699 125.0 195.139496 211.0 198.434998 128.0 201.277405 119.0 211.072403 129.0 215.3022 142.0 218.903793 119.0 223.027496 169.0 239.066406 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330478 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 360.082 Da; putative annotation: N/A; putative formula: C22H16O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330478 SCANS=8939 71.013496 155.0 85.029297 169.0 89.024399 155.0 95.013397 96.0 113.024498 999.0 113.032501 54.0 124.016502 38.0 136.207504 42.0 143.034805 47.0 161.045395 408.0 179.056107 170.0 341.109009 272.0 503.161987 357.0 665.21582 403.0 785.783081 42.0 827.26593 210.0 989.319885 272.0 1025.289185 719.0 1025.553833 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330479 PEPMASS=393.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330479 SCANS=8940 65.880402 38.0 66.832397 36.0 79.9561 207.0 80.963501 60.0 82.131401 52.0 93.033203 119.0 94.581703 39.0 96.488701 45.0 96.958603 81.0 121.028099 69.0 151.055603 81.0 155.614594 52.0 176.047607 83.0 191.107101 171.0 194.859299 45.0 205.085693 63.0 207.102005 175.0 219.067093 99.0 313.144989 999.0 314.14859 55.0 325.109314 158.0 347.090088 95.0 349.238708 84.0 393.100006 707.0 393.139404 52.0 393.230286 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330480 PEPMASS=493.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 320.1994 Da; putative annotation: N/A; putative formula: C20H32O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330480 SCANS=8941 51.93 30.0 89.105797 37.0 93.033501 257.0 95.7537 32.0 99.043999 131.0 111.044098 293.0 113.023499 42.0 135.044205 70.0 137.0233 130.0 143.034195 259.0 155.033997 591.0 155.045807 44.0 173.030106 52.0 173.044907 999.0 173.059097 78.0 180.007797 38.0 191.056396 143.0 254.135803 41.0 263.611908 42.0 290.232513 44.0 316.870087 48.0 319.191986 937.0 372.179901 42.0 493.243896 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330481 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C3H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SIR12b:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330481 SCANS=8942 55.017399 14.0 57.033001 32.0 59.012199 25.0 71.012199 75.0 72.9916 59.0 73.027802 58.0 83.0121 21.0 84.020302 12.0 85.022499 11.0 85.027901 607.0 85.033203 19.0 87.2108 12.0 89.022499 19.0 92.191803 25.0 96.9589 17.0 99.007202 43.0 101.022697 84.0 102.861504 11.0 111.007301 999.0 115.002197 13.0 117.018097 32.0 123.043701 25.0 127.002098 20.0 129.017807 128.0 133.027893 122.0 135.044098 20.0 145.012894 39.0 147.0289 64.0 147.039093 10.0 151.038696 240.0 154.997299 209.0 159.044098 10.0 163.023804 22.0 172.535202 11.0 173.008102 322.0 177.017807 39.0 179.034195 12.0 191.018707 335.0 195.028397 60.0 201.111404 14.0 231.337799 11.0 245.249695 14.0 305.191986 12.0 328.736206 12.0 369.117889 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330482 PEPMASS=723.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid (delta mass: 362.1568 Da; putative annotation: N/A; putative formula: C21H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8214:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330482 SCANS=8943 87.009804 13.0 89.0252 36.0 101.025002 37.0 113.021301 23.0 113.033302 19.0 119.0345 73.0 119.084396 22.0 135.079407 10.0 149.046707 42.0 169.082993 11.0 179.055603 40.0 180.876404 10.0 181.086899 12.0 331.139191 49.0 343.14151 96.0 361.149414 999.0 362.149292 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330483 PEPMASS=947.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (delta mass: 35.979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330483 SCANS=8944 71.012199 14.0 75.0075 18.0 85.028198 29.0 89.022903 13.0 99.0075 11.0 101.275398 23.0 101.283096 42.0 113.023201 34.0 131.033798 36.0 139.002502 10.0 143.033997 26.0 157.013596 20.0 163.060699 24.0 205.071594 75.0 247.083298 13.0 615.393005 30.0 849.505127 12.0 893.495911 27.0 911.504883 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330484 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 386.1213 Da; putative annotation: N/A; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330484 SCANS=8945 57.034 39.0 58.265999 23.0 59.013199 166.0 64.086899 25.0 68.705299 24.0 71.013397 124.0 73.556999 27.0 74.799896 27.0 75.491402 27.0 81.681396 23.0 82.596001 26.0 83.050003 323.0 84.053398 28.0 85.029099 29.0 89.0243 98.0 89.841202 26.0 95.050201 34.0 109.029404 159.0 113.094803 26.0 118.477303 25.0 121.029602 482.0 125.0243 36.0 125.994003 29.0 128.206497 28.0 129.369797 25.0 135.045303 50.0 140.400497 30.0 144.402802 25.0 147.045105 115.0 164.047501 28.0 169.014099 71.0 172.730499 27.0 173.597 25.0 179.071396 84.0 200.538605 24.0 203.071304 40.0 204.544296 24.0 204.5802 31.0 205.087006 999.0 205.427704 28.0 206.090302 128.0 223.060898 44.0 243.675705 28.0 265.072113 66.0 301.000305 40.0 327.104309 60.0 327.123688 973.0 328.126892 256.0 351.256714 29.0 355.118988 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330485 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 43.0419 Da; putative annotation: N/A; putative formula: C2H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:4432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330485 SCANS=8946 71.014099 29.0 73.029701 148.0 83.014297 28.0 99.009697 43.0 100.077698 35.0 101.025398 999.0 101.061996 10.0 102.057297 15.0 115.921799 11.0 144.045303 99.0 144.066193 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330486 PEPMASS=402.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 135.9738 Da; putative annotation: N/A; putative formula: C5N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_D1-D12_NEG:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330486 SCANS=8947 51.3339 14.0 53.162498 16.0 55.926102 17.0 66.565697 16.0 67.429497 15.0 100.313904 16.0 110.574501 15.0 117.383797 15.0 132.955994 20.0 150.041504 816.0 151.045303 22.0 154.639603 15.0 156.979294 16.0 173.524796 187.0 176.057297 105.0 232.760101 19.0 239.937302 18.0 260.03479 14.0 266.088715 999.0 267.091888 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330487 PEPMASS=933.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:102040 (delta mass: 356.1145 Da; putative annotation: N/A; putative formula: C16H25N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330487 SCANS=8948 51.097801 18.0 52.118801 17.0 59.014099 57.0 64.129204 32.0 64.623901 17.0 74.731003 20.0 92.099701 18.0 94.932098 19.0 121.532799 20.0 156.6436 15.0 163.041107 34.0 171.314697 21.0 194.058594 20.0 209.067993 48.0 293.046906 999.0 311.058411 174.0 355.107086 48.0 413.089111 703.0 413.158813 31.0 457.115387 47.0 577.158386 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330488 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305200 Harmol (delta mass: 190.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S060:scan:5139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330488 SCANS=8949 127.050003 104.0 148.074997 45.0 154.055893 31.0 183.048706 100.0 195.0466 26.0 197.067795 999.0 232.967194 57.0 243.058304 19.0 341.106812 46.0 364.968994 141.0 382.0177 48.0 382.032898 120.0 384.087311 72.0 385.075714 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330489 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 162.0549 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330489 SCANS=8950 53.8596 101.0 59.012402 551.0 61.9869 250.0 68.400398 109.0 70.330101 116.0 71.012398 536.0 75.006798 133.0 78.9571 145.0 83.518997 117.0 85.028099 154.0 87.007202 293.0 89.023102 797.0 89.649399 115.0 91.225998 120.0 91.728996 125.0 92.926598 999.0 94.923698 412.0 96.958702 979.0 96.968201 125.0 99.754898 111.0 101.023003 677.0 106.799103 114.0 110.744698 128.0 112.710999 118.0 113.023201 326.0 119.033699 187.0 119.945702 173.0 125.023003 197.0 133.012894 250.0 135.865707 136.0 143.0345 191.0 160.981598 146.0 161.044296 228.0 167.020294 438.0 179.054993 688.0 214.934204 126.0 221.066299 258.0 283.594086 132.0 341.112396 144.0 371.109497 131.0 383.120605 395.0 564.797119 176.0 614.362488 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330490 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330490 SCANS=8951 59.012501 773.0 69.283501 891.0 71.012497 646.0 73.027901 139.0 82.168098 106.0 85.028198 216.0 88.063797 100.0 89.022903 315.0 96.776604 253.0 96.782501 215.0 101.022797 432.0 110.3526 116.0 113.022797 172.0 161.044006 217.0 165.054703 162.0 287.103699 195.0 331.092896 134.0 363.16629 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330491 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 184.0738 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330491 SCANS=8952 59.012402 816.0 62.542801 237.0 71.012299 823.0 72.991699 342.0 75.007401 237.0 85.028 236.0 87.669098 227.0 89.023003 364.0 95.048798 263.0 97.028297 334.0 101.023102 303.0 105.126701 213.0 122.974503 236.0 139.038193 321.0 139.075104 322.0 150.930206 230.0 151.060104 999.0 183.065399 916.0 201.076202 255.0 238.136093 228.0 278.898102 242.0 291.051605 272.0 293.660492 231.0 335.043304 356.0 335.081085 390.0 335.135101 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330492 PEPMASS=196.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 86.0111 Da; putative annotation: N/A; putative formula: C2H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330492 SCANS=8953 51.194099 76.0 54.9538 72.0 66.008797 180.0 68.0131 196.0 69.461502 78.0 82.040199 119.0 94.003899 170.0 110.022301 96.0 110.035004 993.0 121.014198 127.0 125.033997 112.0 125.045898 170.0 137.009598 489.0 152.020996 93.0 153.041107 999.0 154.025604 96.0 180.016006 146.0 196.047501 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330493 PEPMASS=556.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 271.949 Da; putative annotation: N/A; putative formula: C7H12OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330493 SCANS=8954 60.992599 41.0 63.961899 292.0 64.969803 204.0 77.079697 31.0 80.160797 29.0 106.249001 38.0 112.985497 118.0 139.9935 32.0 141.001404 875.0 164.074707 250.0 198.059204 999.0 209.820908 32.0 219.286606 29.0 240.106094 516.0 258.116913 77.0 284.0961 577.0 297.56369 30.0 345.933899 28.0 388.885193 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330494 PEPMASS=659.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol] (delta mass: 330.0921 Da; putative annotation: N/A; putative formula: C20H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330494 SCANS=8955 54.350601 16.0 60.3619 16.0 63.962002 42.0 67.181503 15.0 70.050102 15.0 72.127296 15.0 79.957001 28.0 81.034302 15.0 89.248497 15.0 90.206001 14.0 93.034302 22.0 95.013802 36.0 107.057098 13.0 108.021599 18.0 121.029297 92.0 123.008598 25.0 129.422699 15.0 131.049606 21.0 132.057907 114.0 133.065903 81.0 134.037003 19.0 135.044998 560.0 145.029602 15.0 148.052902 999.0 163.039597 29.0 184.609695 16.0 187.367203 14.0 196.019302 18.0 197.027496 37.0 212.416794 23.0 218.4785 16.0 235.076294 76.0 237.092407 19.0 249.091995 31.0 250.099304 65.0 273.022614 46.0 282.087311 14.0 299.037903 98.0 313.053894 28.0 329.085297 254.0 335.548401 17.0 561.559998 15.0 605.74353 15.0 642.549988 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330495 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 110.0003 Da; putative annotation: N/A; putative formula: C5H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:5665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330495 SCANS=8956 50.691601 182.0 51.721699 174.0 53.836899 194.0 56.6031 216.0 58.249199 205.0 59.0131 920.0 62.8125 223.0 64.8638 218.0 68.402802 184.0 70.822998 217.0 71.013199 862.0 73.0289 779.0 74.959999 216.0 80.033897 242.0 81.135002 237.0 83.013397 391.0 89.024002 969.0 97.065498 219.0 98.693901 305.0 101.0242 999.0 107.050102 467.0 107.515701 198.0 109.029404 979.0 111.008797 462.0 113.024498 509.0 113.710701 216.0 125.060699 476.0 127.003998 326.0 139.313507 234.0 151.039703 312.0 159.030197 375.0 189.728302 252.0 195.0298 690.0 205.138 242.0 213.040695 608.0 227.056305 533.0 243.180695 272.0 262.328888 253.0 273.838196 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330496 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 206.0787 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run461:scan:4548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330496 SCANS=8957 59.013199 999.0 70.405701 18.0 71.013397 133.0 85.029297 59.0 88.872101 19.0 89.024101 340.0 94.014702 24.0 94.020699 17.0 101.0243 128.0 113.017303 21.0 113.023903 81.0 119.034897 188.0 121.8284 17.0 131.034897 21.0 143.035004 41.0 148.161606 19.0 161.045395 59.0 179.056 275.0 200.345703 17.0 325.114014 989.0 369.104614 55.0 385.135498 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330497 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 208.0955 Da; putative annotation: N/A; putative formula: C9H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330497 SCANS=8958 71.013298 650.0 72.992599 189.0 73.0289 416.0 75.008102 184.0 78.958397 142.0 80.964401 292.0 83.0131 205.0 85.028702 641.0 87.007896 244.0 89.023598 295.0 96.959198 178.0 97.028603 134.0 99.007797 249.0 99.044098 172.0 101.023499 786.0 111.008003 133.0 113.023499 999.0 115.039299 234.0 121.065002 106.0 124.039597 111.0 125.023499 125.0 127.0392 369.0 131.034103 132.0 143.034103 226.0 145.049896 175.0 161.044601 166.0 164.070908 122.0 176.107407 108.0 177.075699 196.0 178.279999 123.0 193.070694 467.0 207.085999 226.0 219.064499 115.0 219.101196 111.0 220.096207 113.0 263.088806 104.0 263.103088 119.0 281.098999 103.0 307.094391 105.0 323.132996 249.0 325.051605 103.0 325.090088 162.0 326.085907 107.0 334.149506 105.0 352.063995 104.0 369.003998 105.0 369.042603 564.0 369.08139 548.0 369.098206 563.0 369.13739 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330498 PEPMASS=341.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 112.0137 Da; putative annotation: N/A; putative formula: CN6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330498 SCANS=8959 89.026802 623.0 96.9589 48.0 100.039001 208.0 116.052002 382.0 137.021393 57.0 142.061203 58.0 156.084 122.0 159.064301 62.0 167.063904 126.0 182.088898 66.0 183.085403 99.0 185.107101 516.0 229.099197 999.0 251.079895 116.0 285.123199 41.0 303.021606 43.0 341.151093 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330499 PEPMASS=497.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.0542 Da; putative annotation: N/A; putative formula: C20H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:14253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330499 SCANS=8960 57.322201 150.0 59.012901 237.0 69.088303 177.0 71.013 336.0 82.114197 186.0 83.331497 176.0 89.023399 999.0 91.595596 192.0 101.023903 362.0 113.023903 287.0 115.7173 193.0 119.034203 871.0 157.007202 191.0 165.3526 184.0 179.055405 304.0 236.083206 196.0 249.059402 401.0 258.005798 188.0 429.122711 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330500 PEPMASS=393.916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 181.9133 Da; putative annotation: N/A; putative formula: C2H-2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:5380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330500 SCANS=8961 79.957199 160.0 80.965103 285.0 88.8293 159.0 108.3508 167.0 135.919205 171.0 191.847595 143.0 199.881302 171.0 212.002396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330501 PEPMASS=355.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.0362 Da; putative annotation: N/A; putative formula: C5H10N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2026_neg:scan:4930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330501 SCANS=8962 55.0182 12.0 59.013302 208.0 71.013496 683.0 73.029198 241.0 83.013702 44.0 85.029297 204.0 87.008598 27.0 89.0243 75.0 95.013802 27.0 97.029503 27.0 99.008698 107.0 101.024399 679.0 113.024399 500.0 118.903999 383.0 125.0243 33.0 129.019394 15.0 143.034805 96.0 159.0298 161.0 161.045502 999.0 163.049805 11.0 189.040405 183.0 225.016998 12.0 308.951813 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330502 PEPMASS=615.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 274.0694 Da; putative annotation: N/A; putative formula: C14H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330502 SCANS=8963 71.012398 196.0 73.028 15.0 85.028099 148.0 87.007401 207.0 89.023003 381.0 95.012398 12.0 99.0438 54.0 101.023003 218.0 111.007401 253.0 113.023102 142.0 119.0336 172.0 125.023102 25.0 129.018005 99.0 131.033707 27.0 143.033707 62.0 149.044403 16.0 161.044403 51.0 179.055099 181.0 341.108887 999.0 453.125214 18.0 471.135498 130.0 485.151489 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330503 PEPMASS=657.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 316.1173 Da; putative annotation: N/A; putative formula: C15H16N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:4674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330503 SCANS=8964 71.012199 193.0 85.027802 27.0 85.0644 19.0 87.007103 240.0 87.043503 16.0 89.022797 402.0 95.012497 11.0 96.0075 10.0 101.022797 195.0 101.029297 11.0 113.022797 151.0 113.059196 243.0 119.033401 187.0 128.033707 31.0 131.033295 24.0 139.039001 44.0 143.033707 43.0 149.044098 12.0 157.049301 24.0 161.044296 40.0 179.055099 172.0 341.109009 999.0 429.124512 30.0 455.177612 16.0 499.167389 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330504 PEPMASS=1311.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 623.4107 Da; putative annotation: N/A; putative formula: C28H57N5O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330504 SCANS=8965 76.499199 11.0 140.011597 28.0 196.037704 20.0 253.2173 999.0 254.220993 143.0 255.232498 227.0 287.078796 12.0 311.167389 18.0 452.277588 24.0 686.479675 26.0 687.481812 50.0 688.490784 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330505 PEPMASS=353.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 26.0623 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_109:scan:3262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330505 SCANS=8966 144.954102 18.0 170.285004 15.0 182.037003 22.0 193.073196 44.0 203.035797 26.0 205.3582 108.0 208.118195 35.0 209.196106 22.0 216.696793 51.0 221.112106 53.0 223.115707 24.0 233.278397 41.0 247.084396 107.0 249.246902 39.0 258.208405 15.0 259.192902 32.0 260.971588 12.0 263.152191 65.0 265.234894 38.0 273.2966 93.0 277.259186 69.0 279.289215 15.0 284.773407 14.0 290.274414 16.0 291.138214 138.0 292.19751 29.0 309.159485 999.0 317.126587 19.0 321.105591 87.0 325.212708 20.0 335.019714 238.0 336.03891 35.0 353.179688 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330506 PEPMASS=402.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 79.959 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330506 SCANS=8967 78.955101 35.0 78.955803 65.0 78.956497 115.0 78.9571 261.0 78.957802 554.0 78.958504 882.0 78.959099 999.0 78.959801 685.0 78.960503 348.0 78.961098 59.0 96.967697 17.0 96.968597 26.0 96.969498 27.0 96.970398 17.0 102.054901 17.0 102.055901 19.0 146.046204 10.0 158.922897 14.0 158.924805 20.0 158.926697 18.0 158.928604 11.0 171.001007 23.0 171.003204 51.0 171.005295 81.0 171.007401 86.0 171.009506 57.0 171.011597 28.0 212.956497 34.0 212.959396 61.0 212.962296 84.0 212.965302 69.0 212.968201 40.0 212.971207 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330507 PEPMASS=542.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 196.0145 Da; putative annotation: N/A; putative formula: C6H13OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:25:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330507 SCANS=8968 50.149101 138.0 59.602402 116.0 60.740799 116.0 78.958099 999.0 88.576698 130.0 96.968697 480.0 129.842407 120.0 141.158295 130.0 186.065994 132.0 233.421997 131.0 346.057587 508.0 357.756592 105.0 461.809814 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330508 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 334.1423 Da; putative annotation: N/A; putative formula: C11H22N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096816_n:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330508 SCANS=8969 51.532398 62.0 59.012402 966.0 68.456596 75.0 71.012398 798.0 73.3134 67.0 80.259003 78.0 85.028 175.0 89.023102 999.0 99.043999 87.0 101.023201 94.0 113.023003 92.0 115.039001 81.0 117.2342 95.0 123.0802 82.0 138.030197 81.0 143.106598 81.0 149.044907 123.0 152.046005 84.0 157.085907 94.0 167.070999 139.0 225.114197 129.0 229.0867 121.0 288.100189 126.0 303.124512 264.0 333.135712 710.0 361.275787 100.0 384.488312 91.0 428.204315 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330509 PEPMASS=361.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330509 SCANS=8970 59.013302 18.0 71.013397 26.0 89.0242 23.0 117.034599 175.0 119.050201 80.0 133.065994 15.0 145.029602 999.0 161.060196 14.0 163.0401 110.0 187.0401 28.0 205.050507 14.0 265.071411 11.0 325.092987 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330510 PEPMASS=457.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 278.2246 Da; putative annotation: 12(13)-Epoxy-9Z-octadecenoic acid; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330510 SCANS=8971 54.162102 14.0 55.312599 18.0 56.285198 17.0 58.1399 18.0 58.491798 16.0 59.012299 287.0 59.014999 30.0 60.260101 16.0 62.179001 18.0 65.222 16.0 71.008904 24.0 71.012199 128.0 83.0121 32.0 85.028 34.0 88.762398 18.0 89.022903 173.0 101.023003 191.0 106.982597 19.0 113.022697 49.0 113.095901 33.0 119.033401 127.0 128.944107 19.0 174.955093 85.0 179.143005 27.0 195.137604 32.0 277.216797 54.0 279.233704 43.0 295.227692 999.0 319.230591 28.0 332.76651 21.0 457.219513 40.0 457.280487 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330511 PEPMASS=641.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 312.2245 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330511 SCANS=8972 139.112396 48.0 157.123398 11.0 171.101898 285.0 183.136002 20.0 193.122192 11.0 197.118607 15.0 199.133499 28.0 201.114197 38.0 209.116806 13.0 211.133301 232.0 229.144501 149.0 293.212097 123.0 297.246399 11.0 311.223114 147.0 313.237701 28.0 327.221893 27.0 329.232208 999.0 343.213501 18.0 345.230713 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330512 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 134.0578 Da; putative annotation: D-(+)-Arabitol; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:4734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330512 SCANS=8973 59.013199 118.0 71.013397 138.0 72.992699 19.0 87.008499 26.0 89.024101 428.0 101.0243 188.0 103.5084 13.0 109.317001 13.0 113.024498 127.0 119.034897 248.0 127.378899 14.0 131.034698 34.0 131.071701 14.0 143.035004 44.0 149.045593 34.0 151.061203 252.0 161.045303 59.0 179.056198 290.0 179.988297 18.0 187.770798 13.0 203.147995 17.0 221.030807 15.0 222.926895 18.0 313.114105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330513 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 342.1471 Da; putative annotation: Massbank:PR307938 Lariciresinol; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330513 SCANS=8974 59.013199 286.0 71.013397 174.0 89.0242 260.0 91.292 28.0 101.024399 136.0 108.0215 31.0 113.024696 81.0 119.035202 72.0 123.045197 176.0 143.739304 28.0 155.103394 29.0 175.076797 63.0 233.656403 31.0 269.082214 67.0 299.093201 54.0 311.092896 90.0 313.145386 110.0 314.116089 209.0 326.116486 176.0 329.139801 999.0 333.874298 28.0 341.104614 49.0 341.140411 322.0 345.135712 40.0 356.822113 29.0 357.134186 30.0 359.150299 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330514 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.1256 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run862:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330514 SCANS=8975 58.005402 29.0 59.013199 228.0 59.016102 15.0 71.013397 306.0 72.992599 34.0 73.029297 12.0 85.029198 21.0 87.008499 43.0 89.0242 716.0 92.065399 13.0 95.013702 21.0 101.024399 217.0 108.021797 31.0 109.029503 37.0 110.975998 11.0 113.024498 205.0 119.035004 324.0 123.045403 91.0 131.035294 39.0 131.931702 11.0 143.034897 89.0 143.120193 10.0 145.0298 20.0 149.045303 37.0 155.869293 11.0 159.045197 21.0 160.052994 322.0 161.045593 143.0 173.061203 29.0 175.076294 100.0 179.056198 861.0 204.042694 112.0 217.050095 36.0 219.066299 511.0 231.066299 28.0 281.081787 48.0 295.098114 21.0 296.105286 148.0 311.129089 534.0 341.97641 10.0 355.118713 999.0 475.159302 15.0 535.32312 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330515 PEPMASS=569.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 406.2206 Da; putative annotation: (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C19H34O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330515 SCANS=8976 56.893501 27.0 58.004601 51.0 59.012501 434.0 69.250397 37.0 71.012299 164.0 73.028 79.0 85.028099 67.0 89.023102 370.0 101.023201 185.0 103.038803 364.0 119.0336 152.0 127.038696 37.0 145.049393 100.0 163.060104 999.0 177.964294 28.0 179.055405 146.0 197.154099 343.0 238.429199 30.0 359.207214 134.0 484.093597 29.0 523.277588 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330516 PEPMASS=481.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 302.2089 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F9_714:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330516 SCANS=8977 51.460602 158.0 57.312599 201.0 59.0131 999.0 65.775398 176.0 71.013199 666.0 73.028999 225.0 78.654602 207.0 89.024002 593.0 101.024399 732.0 113.024597 314.0 119.0354 294.0 167.680405 201.0 179.056198 235.0 203.115997 203.0 260.248901 211.0 319.214111 452.0 430.064789 244.0 481.266113 754.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330517 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 298.1566 Da; putative annotation: N/A; putative formula: C19H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330517 SCANS=8978 51.782799 37.0 55.017601 39.0 57.033001 175.0 57.0854 35.0 58.306999 38.0 59.012402 765.0 60.679401 36.0 62.067501 33.0 65.979698 35.0 68.785698 38.0 71.012398 389.0 72.991501 53.0 73.027802 50.0 75.007301 49.0 83.012497 54.0 85.027901 79.0 89.022903 388.0 96.958504 37.0 99.0439 222.0 101.023003 437.0 113.023003 147.0 119.033501 185.0 125.0233 63.0 143.106201 46.0 147.079895 60.0 149.059799 141.0 156.344604 42.0 165.055603 58.0 187.096207 39.0 247.091293 54.0 265.105804 59.0 297.150696 100.0 315.160309 999.0 477.213013 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330518 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 256.0585 Da; putative annotation: N/A; putative formula: C6H9N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330518 SCANS=8979 59.012299 59.0 63.238098 27.0 64.259598 28.0 74.642403 35.0 76.689102 32.0 77.150002 30.0 77.348099 32.0 89.022903 71.0 90.400497 34.0 97.492897 28.0 123.043999 53.0 131.070099 180.0 133.391403 34.0 137.023102 51.0 138.031296 42.0 153.054504 392.0 165.018494 204.0 166.026199 67.0 174.955505 84.0 179.034393 142.0 180.042007 418.0 181.049606 75.0 182.021698 39.0 191.035004 37.0 194.058304 83.0 195.065506 999.0 197.044403 73.0 207.063507 35.0 210.052994 154.0 218.214401 35.0 223.5065 34.0 225.040298 99.0 225.075897 457.0 228.792206 37.0 245.080795 40.0 283.042297 36.0 289.071594 315.0 301.072998 180.0 315.041199 90.0 316.095001 225.0 331.119385 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330519 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 234.0895 Da; putative annotation: N/A; putative formula: C8H11N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:3705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330519 SCANS=8980 71.012901 26.0 71.013496 33.0 71.014 28.0 72.991997 25.0 72.992599 34.0 72.993202 35.0 72.993797 26.0 73.959702 16.0 75.004501 18.0 75.005096 17.0 75.005997 26.0 75.006599 54.0 75.007202 153.0 75.007797 297.0 75.0084 445.0 75.009102 424.0 75.009697 262.0 75.0103 111.0 75.010902 16.0 129.018295 19.0 129.019699 23.0 129.021103 20.0 136.8396 16.0 136.841095 18.0 136.842697 16.0 147.029205 19.0 147.030899 19.0 153.267197 17.0 153.268997 16.0 165.030304 21.0 165.032303 37.0 165.034302 118.0 165.036301 380.0 165.0383 703.0 165.040405 999.0 165.042404 870.0 165.044403 528.0 165.046402 212.0 165.048401 50.0 165.056305 19.0 206.547501 16.0 206.550293 18.0 206.553101 17.0 220.906403 16.0 220.9095 24.0 220.912704 24.0 220.915802 17.0 292.894592 17.0 292.899414 22.0 292.904114 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330520 PEPMASS=354.832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.7868 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2040_neg:scan:4929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330520 SCANS=8981 55.018299 11.0 59.013302 209.0 71.013496 662.0 73.029198 228.0 83.013702 38.0 85.029297 183.0 87.008598 25.0 89.0243 70.0 95.013802 25.0 97.029404 29.0 99.008698 92.0 101.0243 651.0 113.0243 484.0 118.903999 352.0 125.0242 27.0 129.019196 13.0 143.034897 89.0 159.0298 169.0 161.045395 999.0 189.040298 183.0 225.016693 10.0 308.951813 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330521 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELATONIN (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5B:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330521 SCANS=8982 144.045197 428.0 145.052902 205.0 173.463303 13.0 216.090195 839.0 231.113693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330522 PEPMASS=887.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 694.257 Da; putative annotation: N/A; putative formula: C29H34N12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_12RF6327_NEG:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330522 SCANS=8983 134.036102 138.0 149.059998 46.0 164.0466 12.0 175.038895 82.0 178.026306 27.0 181.050293 17.0 193.049805 999.0 205.050705 10.0 223.060699 96.0 399.1474 16.0 417.154694 41.0 693.242798 19.0 887.298096 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330523 PEPMASS=563.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 414.1888 Da; putative annotation: N/A; putative formula: C20H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:9713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330523 SCANS=8984 59.013199 263.0 59.659599 75.0 59.664001 82.0 60.534401 66.0 64.325401 77.0 71.013298 231.0 79.904198 79.0 89.023903 999.0 90.162804 97.0 90.249901 80.0 91.913696 219.0 95.284302 103.0 101.024399 293.0 102.112297 82.0 112.985703 115.0 113.024399 135.0 114.784698 85.0 115.9207 240.0 116.821098 95.0 122.331802 93.0 125.024498 106.0 130.944397 152.0 131.034805 518.0 135.128799 84.0 149.045303 657.0 161.102905 101.0 169.014496 155.0 191.056305 306.0 291.97229 83.0 350.1091 95.0 394.8685 103.0 442.493988 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330524 PEPMASS=527.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 378.116 Da; putative annotation: N/A; putative formula: C28H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330524 SCANS=8985 59.012798 325.0 61.688202 181.0 71.012802 999.0 71.5914 197.0 85.028397 309.0 87.0075 236.0 89.023201 724.0 101.023003 471.0 101.715698 239.0 113.023499 859.0 128.034302 562.0 131.033707 996.0 214.201599 189.0 215.055893 207.0 220.182907 176.0 221.491104 295.0 263.077209 483.0 497.230591 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330525 PEPMASS=706.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 557.1745 Da; putative annotation: N/A; putative formula: C24H31NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330525 SCANS=8986 59.012901 323.0 71.012901 472.0 73.490898 332.0 85.028198 440.0 89.0233 541.0 101.0233 706.0 113.0233 572.0 128.034393 999.0 131.034302 978.0 152.200897 284.0 240.589096 357.0 267.875092 313.0 284.973694 300.0 306.205688 658.0 364.134186 360.0 382.358398 382.0 495.1763 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330526 PEPMASS=575.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 426.1382 Da; putative annotation: N/A; putative formula: C17H30O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330526 SCANS=8987 59.012901 159.0 61.246899 92.0 61.367401 77.0 71.013 94.0 79.966599 78.0 89.0233 312.0 101.023499 189.0 113.0233 222.0 128.034103 233.0 131.033798 285.0 149.045105 106.0 169.970901 88.0 317.146698 999.0 337.423492 98.0 395.11911 113.0 397.752899 80.0 575.17627 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330527 PEPMASS=1703.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lamiidoside (delta mass: 1136.3469 Da; putative annotation: N/A; putative formula: C66H56O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330527 SCANS=8988 101.022202 27.0 113.024902 14.0 117.036499 14.0 118.042099 13.0 119.050301 69.0 139.040405 20.0 145.029297 481.0 146.030899 55.0 161.055496 16.0 163.039795 530.0 164.044907 41.0 169.048798 23.0 179.076202 11.0 181.048096 19.0 193.050903 11.0 195.061707 14.0 197.048294 20.0 199.041504 12.0 205.045593 16.0 219.069794 17.0 223.060303 191.0 228.040497 12.0 241.072998 133.0 242.090302 19.0 285.082794 13.0 303.091095 20.0 325.100006 15.0 387.107513 77.0 388.102112 13.0 472.073486 11.0 567.172913 999.0 568.172485 143.0 569.15863 13.0 633.20929 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330528 PEPMASS=1349.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Acetyl-3'-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)uridine (delta mass: 900.2464 Da; putative annotation: N/A; putative formula: C56H28N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8295:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330528 SCANS=8989 110.025597 23.0 111.019302 509.0 112.023102 18.0 122.037003 21.0 137.059494 125.0 138.057404 15.0 152.034302 93.0 153.030899 16.0 154.050705 18.0 163.0401 12.0 164.036499 11.0 170.043503 11.0 181.049896 345.0 182.046799 91.0 194.045395 61.0 200.056107 68.0 224.056305 13.0 225.050507 53.0 242.067001 25.0 243.062393 48.0 253.071396 21.0 337.092285 11.0 346.091492 105.0 347.101013 12.0 364.100708 10.0 389.098785 160.0 390.104889 18.0 406.114288 187.0 407.113586 36.0 449.120392 999.0 450.124512 158.0 451.128204 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330529 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 167.0356 Da; putative annotation: N/A; putative formula: C5H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:3984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330529 SCANS=8990 58.0056 98.0 58.005798 95.0 59.013 233.0 59.013199 425.0 59.013401 591.0 59.013599 494.0 59.013901 290.0 59.014099 98.0 71.012901 103.0 71.013199 238.0 71.013496 380.0 71.013802 383.0 71.014099 237.0 71.014397 100.0 72.992599 128.0 72.992897 153.0 72.993202 126.0 87.145897 83.0 89.023903 137.0 89.0243 303.0 89.024696 309.0 89.025101 195.0 89.025497 86.0 100.038902 87.0 100.039299 325.0 100.039803 641.0 100.040298 957.0 100.040802 891.0 100.041199 553.0 100.041702 245.0 101.022903 108.0 101.023399 362.0 101.023804 643.0 101.0243 873.0 101.024803 708.0 101.025299 415.0 101.025803 145.0 111.136902 78.0 111.137398 81.0 119.033203 130.0 119.033798 430.0 119.034401 755.0 119.035004 999.0 119.035599 789.0 119.036201 461.0 119.036797 149.0 227.5009 76.0 230.572693 77.0 255.348099 83.0 255.350006 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330530 PEPMASS=684.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 523.8137 Da; putative annotation: N/A; putative formula: C10H4O15S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330530 SCANS=8991 59.012199 15.0 71.011902 31.0 73.026199 49.0 83.012703 11.0 89.021896 75.0 97.026802 43.0 98.031601 12.0 101.022102 179.0 102.024597 24.0 103.026398 10.0 113.020599 30.0 115.039001 17.0 119.032898 26.0 143.032303 111.0 144.035797 24.0 145.037704 10.0 161.044601 999.0 162.048492 201.0 163.050095 102.0 179.055099 364.0 180.060699 71.0 181.059692 59.0 263.074707 51.0 264.078613 28.0 265.079803 25.0 281.084106 11.0 333.059509 22.0 341.107208 33.0 342.107208 21.0 343.116486 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330531 PEPMASS=511.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 362.1285 Da; putative annotation: N/A; putative formula: C9H22N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330531 SCANS=8992 56.002102 66.0 56.573002 80.0 57.7967 66.0 59.0131 247.0 59.145802 78.0 60.2159 64.0 61.9828 85.0 63.837399 79.0 66.246696 71.0 71.013199 330.0 77.6353 88.0 83.049797 320.0 85.660698 84.0 89.024101 779.0 91.912201 122.0 91.914803 96.0 101.0242 233.0 113.024597 133.0 123.203598 79.0 125.024498 134.0 127.005501 88.0 127.0289 92.0 131.034805 390.0 149.045593 386.0 169.014297 291.0 189.091904 797.0 190.095703 128.0 191.056305 149.0 203.107895 122.0 232.394302 85.0 295.289795 104.0 307.883209 100.0 325.144501 999.0 326.14801 226.0 381.987488 86.0 430.190887 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330532 PEPMASS=245.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.8076 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_42NEG:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330532 SCANS=8993 51.5327 37.0 61.9884 230.0 74.0989 40.0 79.957497 286.0 87.379601 38.0 103.8918 39.0 107.139198 40.0 111.468002 46.0 116.002403 45.0 121.029602 162.0 151.064499 999.0 166.087906 591.0 168.957108 43.0 173.473297 122.0 180.481201 40.0 199.902802 473.0 220.047699 40.0 232.650208 44.0 245.895905 335.0 246.045593 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330533 PEPMASS=642.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 463.4358 Da; putative annotation: N/A; putative formula: C26H53N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIpid_std_195_206_mix1_CE20_Neg:scan:5587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330533 SCANS=8994 54.294601 25.0 59.0126 509.0 61.1231 26.0 71.012604 404.0 87.007599 30.0 89.0233 999.0 89.028702 38.0 101.023399 773.0 113.023499 303.0 119.033897 630.0 123.695297 30.0 125.023804 32.0 131.034195 72.0 143.034302 171.0 149.044907 53.0 161.044907 178.0 179.055298 389.0 199.169693 60.0 229.452103 31.0 273.629913 29.0 280.010803 35.0 300.901306 33.0 333.540802 40.0 480.441101 625.0 642.494324 996.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330534 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330534 SCANS=8995 59.012501 494.0 72.991798 15.0 80.049103 10.0 107.049103 32.0 109.028297 10.0 109.039497 18.0 109.064499 21.0 110.059799 13.0 121.064499 21.0 122.035896 13.0 123.044098 357.0 123.0532 12.0 123.080399 75.0 125.0233 10.0 133.064804 71.0 134.036697 22.0 135.0439 218.0 135.055099 53.0 136.051498 11.0 137.059998 10.0 139.050095 15.0 149.059906 42.0 151.039307 10.0 151.0755 514.0 151.085999 11.0 153.065994 40.0 165.054398 13.0 177.054596 18.0 195.027802 13.0 195.065598 999.0 195.080597 12.0 195.113205 11.0 221.044403 16.0 239.054306 143.0 239.095901 27.0 239.101395 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330535 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 340.1521 Da; putative annotation: N/A; putative formula: C17H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330535 SCANS=8996 57.033401 111.0 58.004299 81.0 59.012501 999.0 69.519302 143.0 69.523201 458.0 71.012398 946.0 79.956497 94.0 81.654602 86.0 85.028099 135.0 89.023102 598.0 95.376297 76.0 96.7799 208.0 101.023201 205.0 110.193398 82.0 113.023102 156.0 116.926804 211.0 125.022903 211.0 127.049599 125.0 129.3918 84.0 131.0336 191.0 146.832794 78.0 149.044296 364.0 149.095596 616.0 162.9767 91.0 165.091293 108.0 233.064804 87.0 270.467194 79.0 270.505188 87.0 270.988495 129.0 293.088806 801.0 299.991699 740.0 370.108185 84.0 443.192413 210.0 445.210693 148.0 489.067688 285.0 489.172211 133.0 489.320892 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330536 PEPMASS=210.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 15.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_BQ_CY:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330536 SCANS=8997 152.988205 35.0 165.995895 22.0 167.003799 14.0 168.011703 24.0 176.034897 11.0 194.998901 999.0 210.022507 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330537 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 284.1777 Da; putative annotation: N/A; putative formula: C19H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:8827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330537 SCANS=8998 42.522701 36.0 57.315701 47.0 59.013802 316.0 71.014297 102.0 72.993202 290.0 73.0298 85.0 85.029999 154.0 89.024002 90.0 101.024597 93.0 103.004097 156.0 107.557098 36.0 113.024597 361.0 131.035507 125.0 193.035706 999.0 193.058395 44.0 199.266602 42.0 207.665604 41.0 227.503098 36.0 240.731293 45.0 278.822906 46.0 288.929413 51.0 476.985107 57.0 477.233002 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330538 PEPMASS=485.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.1775 Da; putative annotation: N/A; putative formula: C11H27N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_25:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330538 SCANS=8999 53.910599 23.0 57.0336 17.0 59.012699 154.0 68.994698 80.0 71.012901 94.0 72.992104 18.0 75.007797 92.0 85.028397 333.0 87.007202 73.0 88.038902 31.0 89.023201 47.0 95.012802 114.0 99.007797 145.0 103.002296 67.0 106.980003 15.0 111.007797 111.0 112.984596 370.0 113.002502 18.0 113.023399 999.0 113.0476 16.0 114.026497 23.0 114.054199 23.0 115.002296 46.0 117.0186 99.0 117.026604 23.0 119.999901 15.0 124.0065 34.0 129.018097 71.0 137.985001 20.0 157.012894 30.0 162.022293 17.0 175.007507 20.0 175.023895 374.0 185.091293 36.0 204.342102 17.0 247.169998 262.0 248.173004 28.0 249.149399 639.0 249.179596 22.0 250.1521 46.0 291.160309 136.0 309.170502 915.0 310.174194 86.0 323.1586 18.0 336.116913 30.0 355.167908 51.0 371.226807 36.0 423.202911 17.0 467.190796 28.0 485.201996 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330539 PEPMASS=299.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 118.0629 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330539 SCANS=9000 57.0336 49.0 59.012901 54.0 71.0131 58.0 71.0495 231.0 73.028801 22.0 73.065201 19.0 81.034103 12.0 89.023903 35.0 99.0448 84.0 101.024101 39.0 115.039902 27.0 117.055603 999.0 119.034698 12.0 181.071701 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330540 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330540 SCANS=9001 57.033901 13.0 59.0131 19.0 68.997597 21.0 69.033997 23.0 71.013298 147.0 73.029099 23.0 79.018501 12.0 81.034302 17.0 83.013496 17.0 85.029198 232.0 89.023804 11.0 95.013802 200.0 99.009102 31.0 101.0243 55.0 108.014198 13.0 108.021698 322.0 109.029404 342.0 113.024498 47.0 123.008698 153.0 153.019302 999.0 161.046097 28.0 315.072388 78.0 315.1185 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330541 PEPMASS=445.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330541 SCANS=9002 59.012402 68.0 59.014702 14.0 60.055599 12.0 63.605499 13.0 66.174698 11.0 67.477501 14.0 71.012398 118.0 73.028 25.0 83.048599 14.0 85.027802 48.0 87.043503 13.0 89.022903 57.0 95.012398 17.0 97.027901 15.0 99.0075 16.0 100.907501 13.0 101.022903 85.0 103.038696 259.0 108.020103 139.0 109.028099 378.0 109.292702 13.0 111.0438 17.0 112.547997 14.0 113.023003 55.0 115.038498 17.0 121.028198 15.0 125.023003 36.0 137.023605 20.0 137.058594 17.0 139.038605 15.0 139.057495 14.0 147.064804 60.0 151.038803 48.0 152.0103 999.0 153.018097 727.0 163.039001 36.0 165.018005 55.0 189.931 13.0 190.202698 17.0 207.029602 18.0 225.039398 22.0 265.106201 28.0 289.070801 19.0 297.06131 112.0 315.072388 377.0 327.034088 18.0 401.10849 159.0 444.193909 26.0 445.135193 815.0 445.190796 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330542 PEPMASS=465.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 159.0693 Da; putative annotation: N/A; putative formula: C3H9N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330542 SCANS=9003 51.265999 62.0 53.004799 63.0 54.373402 64.0 54.9995 67.0 55.8708 68.0 59.012798 69.0 59.510899 59.0 62.661098 76.0 74.023804 99.0 74.543503 65.0 86.023697 99.0 87.055496 107.0 87.598701 73.0 87.942703 65.0 97.769096 81.0 99.055397 189.0 112.111298 70.0 125.9664 67.0 128.034393 787.0 129.546494 60.0 141.067093 65.0 143.045395 999.0 143.0728 77.0 143.094803 64.0 158.889999 78.0 160.006699 251.0 166.098007 102.0 167.045303 108.0 177.033401 135.0 179.045593 211.0 187.410995 71.0 198.479294 73.0 200.558701 73.0 204.818695 84.0 206.679901 67.0 206.877594 68.0 210.088303 109.0 222.129303 95.0 226.556 75.0 236.745499 79.0 254.078201 307.0 255.525497 73.0 257.191315 76.0 272.089508 235.0 274.127197 68.0 297.299713 67.0 306.076813 230.0 315.782501 80.0 322.975891 74.0 428.829193 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330543 PEPMASS=623.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.1503 Da; putative annotation: N/A; putative formula: C28H21N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330543 SCANS=9004 59.013699 441.0 70.739502 85.0 71.014 244.0 72.5364 78.0 73.029503 82.0 87.008797 101.0 89.024597 579.0 92.502701 82.0 101.024498 466.0 109.308899 107.0 112.985497 146.0 113.024498 195.0 116.928497 270.0 119.034798 109.0 121.837799 85.0 143.035294 133.0 146.366394 97.0 153.998398 84.0 161.045807 98.0 176.559998 78.0 179.056503 314.0 197.184296 118.0 208.383606 86.0 221.066895 122.0 304.121185 248.0 304.142395 180.0 360.019989 99.0 397.135101 124.0 404.845215 111.0 410.047607 86.0 422.371796 88.0 577.199829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330544 PEPMASS=1025.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381038-01_C28H35NO8_2-[1-Hydroxy-1,4-dimethyl-4-(4-methyl-3-penten-1-yl)-7-oxo-2,3,3a,4,7,9,10a,10b-octahydro-5,10-dioxa-8-azadicyclopenta[b,def]phenanthren-8(1H)-yl]pentanedioic acid (delta mass: 513.2308 Da; putative annotation: N/A; putative formula: C28H39N3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8273:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330544 SCANS=9005 176.035706 77.0 186.021393 15.0 187.028107 14.0 188.035004 34.0 202.052704 19.0 204.068405 11.0 206.079193 12.0 218.082397 53.0 230.081802 15.0 244.062897 79.0 245.068497 33.0 250.072006 14.0 256.060089 14.0 262.072601 46.0 274.07901 11.0 312.158691 10.0 338.696899 10.0 380.191498 11.0 382.202789 209.0 383.204193 23.0 408.217102 34.0 424.248688 24.0 450.229706 255.0 451.231415 35.0 468.240204 339.0 469.2453 33.0 473.24411 12.0 494.2211 37.0 512.229675 999.0 513.233704 145.0 647.383911 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330545 PEPMASS=1023.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pumiloside (delta mass: 512.1993 Da; putative annotation: N/A; putative formula: C20H24N12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8440:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330545 SCANS=9006 138.059494 12.0 160.039093 22.0 183.054398 507.0 197.068604 17.0 249.187393 12.0 255.6828 13.0 279.075989 919.0 280.074585 53.0 331.10849 75.0 332.113312 13.0 349.118805 16.0 511.172913 999.0 512.177124 187.0 513.172485 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330546 PEPMASS=303.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 117.0581 Da; putative annotation: N/A; putative formula: C8H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_06:scan:3669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330546 SCANS=9007 67.7285 25.0 79.9561 14.0 116.0495 999.0 129.057098 15.0 130.065308 84.0 161.047195 18.0 257.108398 33.0 259.124207 511.0 302.635712 34.0 303.113312 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330547 PEPMASS=1003.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 810.2686 Da; putative annotation: N/A; putative formula: C49H38N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B2:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330547 SCANS=9008 59.014099 313.0 71.014297 361.0 72.993301 437.0 73.0298 207.0 78.959396 100.0 79.615799 85.0 80.597099 84.0 82.043098 78.0 83.014297 153.0 85.029701 393.0 87.009201 332.0 89.024902 337.0 97.029701 146.0 99.009201 147.0 100.041199 133.0 101.024902 427.0 103.004204 171.0 112.041298 91.0 113.025002 999.0 125.025398 379.0 126.021202 87.0 126.056801 102.0 128.036301 99.0 129.020096 102.0 131.036194 194.0 142.052597 126.0 143.035507 209.0 154.052002 175.0 161.047394 195.0 175.025497 141.0 179.057007 126.0 193.036301 793.0 202.073105 82.0 221.069305 91.0 262.093597 114.0 265.057495 206.0 319.06601 97.0 337.077606 165.0 517.140076 146.0 841.254028 318.0 1003.295288 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330548 PEPMASS=382.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.9851 Da; putative annotation: N/A; putative formula: C6HN5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:5751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330548 SCANS=9009 52.266998 20.0 59.012402 149.0 71.012199 57.0 75.007103 57.0 78.956802 26.0 85.027901 274.0 89.022499 22.0 92.926399 35.0 94.923203 24.0 95.0121 91.0 99.007202 99.0 99.192101 27.0 100.906097 23.0 103.0019 88.0 104.3209 27.0 110.939102 161.0 112.936302 93.0 113.022697 999.0 114.0261 109.0 114.053802 34.0 115.001999 135.0 117.017197 47.0 129.018494 25.0 134.035995 23.0 134.045593 262.0 136.005905 29.0 140.004898 21.0 143.993805 22.0 162.076401 34.0 170.895096 21.0 175.023102 348.0 176.026199 73.0 206.066406 231.0 217.001205 85.0 218.005493 131.0 220.875198 48.0 286.970215 235.0 287.974915 97.0 288.967987 219.0 302.013489 27.0 313.067596 30.0 322.948212 166.0 323.951691 174.0 324.94519 561.0 381.908386 86.0 382.098602 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330549 PEPMASS=349.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Asp (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11122018-3:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330549 SCANS=9010 72.045403 31.0 80.163101 31.0 81.406502 31.0 85.043198 61.0 86.013199 31.0 88.035896 95.0 96.971298 31.0 99.087303 31.0 113.071098 377.0 113.712997 31.0 114.051903 126.0 114.487999 31.0 115.008202 95.0 115.535698 31.0 116.429604 31.0 118.874901 31.0 139.090698 31.0 141.107498 31.0 145.937393 31.0 151.972397 31.0 152.990494 31.0 153.250702 31.0 161.163696 31.0 167.080902 31.0 170.947693 31.0 185.090103 282.0 186.088196 31.0 186.643204 31.0 188.026596 31.0 211.079697 159.0 229.086395 999.0 230.0896 34.0 231.393402 31.0 231.6017 31.0 232.2789 31.0 232.963593 31.0 233.177002 31.0 233.496094 31.0 234.0616 31.0 236.176498 31.0 236.373901 31.0 237.079803 31.0 238.339996 31.0 241.080795 31.0 244.417297 31.0 251.071899 31.0 269.051514 31.0 289.036011 31.0 296.0354 34.0 349.049103 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330550 PEPMASS=742.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 402.1165 Da; putative annotation: N/A; putative formula: C20H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330550 SCANS=9011 113.112701 20.0 115.8694 21.0 122.862701 19.0 125.024902 34.0 125.058197 20.0 160.017197 23.0 161.799393 23.0 167.019302 22.0 173.538605 402.0 173.5578 47.0 175.041702 207.0 179.035706 40.0 193.051498 37.0 275.021301 19.0 310.111908 94.0 325.13559 344.0 326.141602 44.0 340.159302 999.0 341.162689 75.0 355.107605 149.0 386.165497 69.0 398.721893 23.0 403.733795 23.0 555.132812 24.0 643.051086 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330551 PEPMASS=836.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 496.1946 Da; putative annotation: N/A; putative formula: C24H32O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330551 SCANS=9012 135.044205 14.0 149.059799 32.0 153.018204 11.0 161.060196 11.0 165.054596 55.0 167.057098 10.0 167.070404 118.0 173.527802 30.0 173.5466 248.0 179.070404 103.0 221.0811 14.0 267.065704 11.0 300.997101 16.0 310.107788 148.0 311.111786 17.0 315.122498 19.0 325.131012 412.0 326.135315 39.0 340.15451 999.0 341.157898 78.0 363.143311 48.0 411.455505 10.0 495.187897 71.0 836.359192 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330552 PEPMASS=663.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169547-02!3-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330552 SCANS=9013 84.203201 11.0 114.343803 12.0 138.083603 11.0 151.003006 27.0 173.542999 200.0 178.998199 26.0 194.623398 11.0 236.079498 12.0 240.257599 12.0 255.029205 34.0 271.023987 78.0 272.031586 14.0 300.027008 999.0 301.033203 157.0 323.016693 78.0 436.603485 13.0 436.919403 11.0 465.43219 14.0 595.129517 763.0 596.132812 87.0 617.111023 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330553 PEPMASS=959.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 323.9878 Da; putative annotation: N/A; putative formula: C12H8N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330553 SCANS=9014 106.563202 28.0 112.132202 25.0 116.6325 26.0 123.008102 45.0 124.0158 74.0 125.023499 332.0 151.003006 41.0 161.023407 173.0 165.017593 30.0 166.998199 34.0 167.033997 31.0 168.005295 61.0 168.997894 43.0 169.013199 810.0 170.017303 40.0 173.531204 434.0 173.550507 664.0 179.033798 56.0 190.9944 36.0 193.016602 29.0 195.694 30.0 210.439407 35.0 211.0242 47.0 243.028793 65.0 245.0457 55.0 261.419312 34.0 287.055298 44.0 289.070892 65.0 295.044403 79.0 299.987488 51.0 300.997711 427.0 301.034607 53.0 313.055206 461.0 316.021393 179.0 317.027313 58.0 322.979889 218.0 421.076996 53.0 465.066986 339.0 477.1474 47.0 479.082489 312.0 484.684387 38.0 487.046997 174.0 505.061005 80.0 657.069824 228.0 959.075073 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330554 PEPMASS=779.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309019 Feruloyl quinic acid (isomer of 887, 888) (delta mass: 412.1665 Da; putative annotation: N/A; putative formula: C21H25N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_BE8_01_3274:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330554 SCANS=9015 72.862602 31.0 134.037994 266.0 135.941605 19.0 155.033295 39.0 173.038498 12.0 181.007904 44.0 190.732193 36.0 191.048096 60.0 193.050598 999.0 194.060196 35.0 367.104401 243.0 469.171295 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330555 PEPMASS=544.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.076 Da; putative annotation: N/A; putative formula: C11H20N3O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330555 SCANS=9016 50.606499 22.0 51.982498 25.0 54.820301 24.0 57.2939 21.0 58.9151 23.0 59.013599 162.0 60.458 33.0 71.013702 117.0 72.993103 29.0 75.008598 152.0 85.029404 364.0 87.008698 57.0 89.0242 47.0 95.013802 114.0 99.008598 167.0 103.003601 79.0 113.024399 999.0 115.003601 52.0 117.019203 123.0 118.164902 30.0 128.201202 24.0 129.019302 62.0 155.610901 30.0 164.005005 491.0 165.012497 261.0 175.024597 257.0 227.091095 27.0 238.141693 31.0 264.449188 28.0 279.044891 135.0 368.069 141.0 398.374603 31.0 462.094788 58.0 526.09021 35.0 544.101929 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330556 PEPMASS=544.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 252.084 Da; putative annotation: N/A; putative formula: C9H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330556 SCANS=9017 55.018398 18.0 56.985802 13.0 58.2285 17.0 59.013599 19.0 65.305 19.0 83.013702 49.0 89.0186 35.0 89.0243 999.0 92.061501 29.0 99.119797 18.0 102.774399 16.0 108.008904 17.0 136.187103 17.0 140.035294 38.0 142.050797 276.0 152.845398 19.0 166.714798 18.0 184.606506 23.0 201.740997 20.0 202.072205 90.0 251.052094 34.0 251.076996 297.0 252.081802 31.0 290.763611 18.0 292.103302 98.0 416.561615 20.0 506.131287 20.0 512.023315 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330557 PEPMASS=594.626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 58.1216 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_52.3:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330557 SCANS=9018 237.218704 407.0 254.246399 421.0 255.230804 156.0 263.229492 222.0 263.24649 48.0 280.262299 999.0 296.249786 438.0 488.474396 584.0 504.457001 286.0 504.473694 132.0 504.485291 308.0 506.481689 396.0 536.50592 906.0 561.428772 93.0 564.542175 139.0 594.56488 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330558 PEPMASS=647.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.3112 Da; putative annotation: N/A; putative formula: C28H36N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330558 SCANS=9019 53.881599 40.0 54.151501 44.0 56.379902 46.0 59.013 852.0 60.227402 44.0 66.180397 48.0 71.013 670.0 73.028801 140.0 74.7873 45.0 83.013 62.0 85.028702 195.0 89.023598 743.0 97.034798 46.0 99.007896 79.0 101.023598 711.0 113.023697 482.0 119.034203 354.0 131.0345 68.0 140.684799 50.0 143.034302 60.0 156.818497 48.0 161.045197 217.0 179.055893 124.0 212.394806 48.0 220.496002 61.0 221.562698 45.0 224.202606 47.0 275.489685 50.0 282.503601 48.0 303.501587 61.0 469.143005 50.0 473.538208 51.0 485.313812 328.0 517.746521 50.0 647.366272 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330559 PEPMASS=739.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 530.0702 Da; putative annotation: N/A; putative formula: C16H24N2O14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330559 SCANS=9020 56.499001 11.0 57.033501 74.0 59.012798 21.0 85.028397 972.0 103.002403 18.0 118.879204 11.0 123.0439 24.0 129.018295 144.0 133.028397 192.0 136.517593 11.0 144.497101 10.0 147.0289 439.0 151.0392 14.0 173.007904 27.0 175.039093 11.0 177.0186 90.0 191.018997 999.0 209.029694 18.0 216.324799 19.0 216.336105 20.0 231.791397 10.0 303.497192 21.0 351.03421 14.0 369.046112 156.0 515.418274 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330560 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330560 SCANS=9021 53.731899 66.0 53.860199 66.0 58.889599 78.0 59.0126 622.0 63.417301 65.0 64.198997 61.0 64.2286 69.0 71.012604 535.0 72.991798 86.0 72.993896 75.0 73.028297 105.0 76.8088 69.0 83.012604 98.0 85.028397 250.0 87.007401 101.0 89.023102 999.0 90.192497 72.0 90.7024 72.0 91.568604 78.0 97.028297 68.0 99.007599 82.0 101.023102 710.0 106.559196 76.0 113.0233 835.0 119.033798 228.0 124.053299 82.0 124.693001 68.0 125.023598 128.0 131.034302 156.0 137.704102 74.0 143.034195 132.0 149.044693 173.0 161.044998 230.0 163.060501 167.0 179.055893 111.0 191.055099 150.0 213.835403 71.0 217.989304 766.0 218.002594 202.0 221.066193 134.0 233.066193 74.0 325.114899 225.0 487.166809 776.0 500.222412 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330561 PEPMASS=553.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 346.272 Da; putative annotation: N/A; putative formula: C19H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330561 SCANS=9022 87.007301 98.0 93.033203 529.0 135.0439 566.0 137.023102 999.0 163.038895 56.0 179.033997 584.0 207.029205 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330562 PEPMASS=1072.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 865.517 Da; putative annotation: N/A; putative formula: C51H71N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330562 SCANS=9023 87.007202 83.0 93.033096 573.0 135.043793 543.0 137.023102 999.0 138.026505 30.0 163.039093 69.0 179.033997 553.0 205.011002 14.0 207.029205 282.0 226.815704 10.0 678.724182 11.0 1056.154663 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330563 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330563 SCANS=9024 51.804298 93.0 54.549702 87.0 59.013901 635.0 59.3582 99.0 69.321503 95.0 69.328499 101.0 70.214104 460.0 71.013603 352.0 72.502998 97.0 85.029404 189.0 89.0243 397.0 101.0242 206.0 103.585098 103.0 113.024399 147.0 171.103104 278.0 201.113297 212.0 211.134293 113.0 229.143799 146.0 327.216187 999.0 450.387085 121.0 477.695801 113.0 489.205811 160.0 489.270813 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330564 PEPMASS=445.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxy-9,10,14-trimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330564 SCANS=9025 59.450699 15.0 59.8451 15.0 63.847401 14.0 63.853298 14.0 101.7155 19.0 104.952499 25.0 112.983902 23.0 189.594406 16.0 315.051392 44.0 325.034698 30.0 327.051697 76.0 340.058014 78.0 341.06601 32.0 355.082214 999.0 368.052094 56.0 383.077698 221.0 398.100586 748.0 413.124115 752.0 445.149689 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330565 PEPMASS=1043.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 868.4099 Da; putative annotation: N/A; putative formula: C57H52N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:7930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330565 SCANS=9026 72.991402 515.0 73.027603 24.0 75.007103 16.0 85.027802 275.0 85.032898 11.0 87.007004 36.0 89.022797 93.0 92.189003 16.0 95.012299 74.0 97.939697 16.0 99.007202 37.0 101.022797 120.0 103.001999 142.0 105.0177 245.0 113.022903 886.0 115.038498 15.0 117.017799 11.0 129.017899 56.0 131.0336 94.0 133.012695 59.0 157.012695 43.0 161.007797 287.0 163.023407 23.0 175.023499 209.0 177.039093 30.0 193.034302 999.0 205.035095 29.0 209.029694 18.0 249.024994 49.0 337.041687 15.0 439.321899 21.0 705.388489 43.0 881.418823 384.0 937.408081 48.0 1025.424438 22.0 1043.434082 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330566 PEPMASS=437.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 270.1001 Da; putative annotation: N/A; putative formula: C15H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330566 SCANS=9027 57.033199 27.0 61.9869 13.0 65.001801 16.0 81.033096 167.0 82.0364 31.0 83.012398 72.0 92.176003 16.0 93.033096 98.0 94.036499 24.0 107.012604 16.0 119.049004 120.0 120.0522 41.0 123.0439 401.0 124.047302 125.0 125.023201 203.0 126.026604 52.0 135.044205 15.0 149.022995 21.0 150.026596 15.0 151.002502 43.0 152.005707 13.0 164.926605 12.0 167.033997 999.0 168.037399 401.0 169.039093 53.0 179.033997 93.0 180.037399 54.0 189.054596 29.0 273.077087 846.0 274.080414 814.0 275.082886 139.0 276.08609 12.0 436.133301 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330567 PEPMASS=635.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330567 SCANS=9028 59.012501 50.0 61.9869 14.0 64.127197 11.0 64.130501 18.0 71.012299 14.0 85.027702 11.0 92.175598 32.0 117.033302 76.0 118.036697 13.0 173.023102 48.0 175.002899 83.0 249.056396 14.0 269.04541 20.0 281.046814 17.0 282.052185 12.0 283.062286 46.0 293.045807 999.0 294.049103 151.0 311.056213 107.0 312.059814 21.0 314.043213 16.0 323.055908 11.0 341.065308 13.0 413.088196 215.0 414.092499 39.0 577.063782 14.0 577.156799 384.0 578.161011 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330568 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 140.0107 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330568 SCANS=9029 54.378502 94.0 57.440498 105.0 59.012501 999.0 68.705498 105.0 71.012604 898.0 73.028503 129.0 78.957802 113.0 85.028198 318.0 89.023003 275.0 97.027702 125.0 99.043701 119.0 101.023201 387.0 111.0438 119.0 113.0233 247.0 120.428101 116.0 161.044403 346.0 185.081207 316.0 193.692001 105.0 197.060394 113.0 229.071198 221.0 241.500107 125.0 258.37561 125.0 275.020203 599.0 275.076508 718.0 317.329895 117.0 319.009308 342.0 319.066986 191.0 319.103302 310.0 319.140015 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330569 PEPMASS=644.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 317.1108 Da; putative annotation: N/A; putative formula: C13H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:9581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330569 SCANS=9030 52.336899 34.0 60.333302 36.0 66.313499 39.0 75.531502 37.0 79.120102 39.0 79.435097 44.0 83.049698 286.0 83.090103 50.0 83.947098 47.0 87.802002 42.0 91.914001 41.0 97.436798 40.0 109.029503 89.0 112.040398 69.0 121.029404 355.0 147.045303 123.0 148.817307 45.0 166.050797 162.0 169.013794 82.0 169.362305 42.0 179.071106 105.0 181.015701 48.0 205.086899 683.0 206.090393 94.0 300.998413 68.0 302.383392 52.0 327.123688 999.0 328.126801 265.0 384.98761 77.0 454.48349 53.0 556.104919 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330570 PEPMASS=244.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 41.9953 Da; putative annotation: N/A; putative formula: C2H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330570 SCANS=9031 52.739201 11.0 75.113701 10.0 76.451599 11.0 77.441704 11.0 83.013802 12.0 83.484299 11.0 116.071899 123.0 127.003403 39.0 128.108398 29.0 135.690002 11.0 138.092194 33.0 152.505203 14.0 152.513199 11.0 152.577606 13.0 154.087601 18.0 175.959396 13.0 182.082596 58.0 198.076797 172.0 200.093506 29.0 202.0616 15.0 202.078705 999.0 203.082001 112.0 226.072296 147.0 237.917099 11.0 244.082306 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330571 PEPMASS=499.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330571 SCANS=9032 111.044998 11.0 229.050507 24.0 255.0298 35.0 257.044891 17.0 284.032501 297.0 285.040314 999.0 286.043701 187.0 307.022095 29.0 431.097992 243.0 432.101715 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330572 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:11332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330572 SCANS=9033 59.013199 954.0 62.102402 159.0 65.728798 157.0 67.131302 179.0 71.013298 784.0 75.538902 216.0 76.821503 176.0 80.651299 220.0 85.029099 537.0 85.946198 175.0 89.024101 999.0 91.913498 508.0 98.096901 188.0 99.008499 246.0 101.0243 972.0 103.0401 548.0 113.024498 536.0 143.034805 356.0 161.046005 316.0 163.061005 927.0 193.382294 224.0 197.479202 191.0 205.071594 695.0 219.050201 221.0 238.304993 236.0 261.311798 216.0 283.007812 227.0 287.222412 975.0 288.226715 349.0 300.999603 244.0 317.197113 777.0 335.621185 221.0 418.175598 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330573 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 312.1571 Da; putative annotation: N/A; putative formula: C16H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:10765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330573 SCANS=9034 55.459 24.0 57.033901 28.0 59.013199 752.0 62.844101 24.0 69.7715 24.0 71.013298 416.0 72.582603 24.0 73.028999 254.0 83.013397 60.0 85.029099 136.0 87.008499 37.0 87.708 25.0 89.024101 814.0 91.913597 41.0 92.778198 24.0 94.268799 25.0 101.0242 999.0 101.027603 50.0 102.027802 36.0 103.039902 366.0 113.024399 198.0 115.040001 64.0 117.201897 25.0 119.034897 312.0 125.0243 85.0 127.039803 33.0 127.681396 29.0 131.034897 224.0 133.988907 26.0 143.034805 234.0 145.050507 124.0 155.035507 27.0 161.045502 98.0 163.061203 832.0 164.064407 54.0 169.014603 46.0 170.572998 30.0 179.056 59.0 205.071701 368.0 206.074905 37.0 211.133896 703.0 212.137207 99.0 213.446106 27.0 216.120193 27.0 253.093094 60.0 279.641113 29.0 301.164886 65.0 315.181488 165.0 406.966003 28.0 447.223389 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330574 PEPMASS=605.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 454.1314 Da; putative annotation: N/A; putative formula: C22H22N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F7:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330574 SCANS=9035 50.147598 194.0 52.073002 183.0 54.130699 212.0 59.013302 382.0 61.8619 251.0 71.013496 604.0 76.9245 246.0 79.447502 225.0 85.029099 499.0 89.024002 617.0 91.914703 294.0 101.024101 409.0 113.024498 999.0 115.228897 221.0 125.770699 332.0 125.779503 276.0 151.061203 543.0 176.044296 243.0 185.666199 254.0 214.6492 267.0 219.980896 272.0 371.425415 282.0 461.246613 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330575 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 352.1168 Da; putative annotation: N/A; putative formula: C18H24O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8380:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330575 SCANS=9036 136.018402 40.0 137.020905 129.0 151.038101 999.0 161.041702 25.0 179.053696 44.0 221.067795 42.0 227.330597 88.0 245.063797 33.0 299.06369 40.0 323.090393 17.0 443.124115 199.0 475.150513 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330576 PEPMASS=669.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330576 SCANS=9037 50.2262 41.0 53.389702 54.0 53.526001 45.0 56.068401 47.0 56.647301 45.0 58.099499 46.0 59.2071 48.0 61.612 48.0 72.6483 54.0 73.028999 76.0 74.917 48.0 81.827698 56.0 83.049797 356.0 83.776703 56.0 91.9133 116.0 93.034302 54.0 93.711502 52.0 93.946999 57.0 108.987503 59.0 109.029503 67.0 112.985397 71.0 118.252098 55.0 121.029602 382.0 121.636002 59.0 125.0242 54.0 125.709 55.0 131.185394 57.0 147.045593 79.0 155.545898 57.0 179.071899 85.0 182.828903 62.0 205.086899 791.0 206.090607 121.0 247.205994 62.0 257.098785 60.0 267.078186 51.0 268.261688 54.0 270.57489 52.0 274.252289 57.0 307.022095 66.0 312.132507 133.0 327.12381 999.0 328.127411 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330577 PEPMASS=325.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.0232 Da; putative annotation: N/A; putative formula: C8H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:5738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330577 SCANS=9038 57.033199 35.0 59.012299 177.0 71.012299 64.0 72.991302 19.0 73.027901 13.0 75.007202 91.0 85.027901 335.0 87.007004 40.0 89.022797 22.0 95.012199 141.0 99.007103 139.0 103.001999 59.0 110.939301 149.0 112.936302 301.0 113.022697 999.0 114.025597 13.0 115.001999 30.0 117.017502 58.0 129.017593 49.0 157.012604 20.0 175.022903 271.0 286.970612 87.0 288.968201 170.0 324.944885 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330578 PEPMASS=388.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.09 Da; putative annotation: N/A; putative formula: C7H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-6-456-3-S_IR02__035:scan:4733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330578 SCANS=9039 53.0742 57.0 59.012299 196.0 71.012299 398.0 72.007599 94.0 89.022903 996.0 89.5681 75.0 100.821701 69.0 101.022903 465.0 113.023399 186.0 118.049698 402.0 119.033203 359.0 131.034103 104.0 139.351898 89.0 143.033798 160.0 149.044296 461.0 179.055099 999.0 190.343506 66.0 269.088013 628.0 351.226807 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330579 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 205.038 Da; putative annotation: N/A; putative formula: C3H7N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330579 SCANS=9040 71.012604 65.0 71.0131 116.0 71.013702 159.0 71.014297 134.0 71.014801 81.0 73.028999 40.0 73.029602 46.0 101.022499 75.0 101.023499 125.0 101.024498 149.0 101.025398 108.0 101.026398 61.0 113.021797 39.0 113.022903 75.0 113.024002 110.0 113.0252 101.0 113.026299 63.0 132.040497 45.0 132.041901 157.0 132.043304 315.0 132.0448 478.0 132.046204 460.0 132.047699 292.0 132.049103 136.0 143.034393 50.0 143.035995 43.0 159.026901 49.0 159.028793 77.0 159.030701 78.0 159.032593 51.0 161.0392 122.0 161.041199 386.0 161.043106 708.0 161.044998 999.0 161.046997 865.0 161.048904 525.0 161.050903 211.0 161.052795 55.0 294.085907 40.0 294.090607 88.0 294.095398 139.0 294.100189 148.0 294.105011 99.0 294.109802 50.0 366.06601 68.0 366.072601 144.0 366.079315 227.0 366.085907 233.0 366.09259 153.0 366.099213 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330580 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 30.0191 Da; putative annotation: N/A; putative formula: H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330580 SCANS=9041 69.002701 14.0 77.341301 13.0 114.697899 14.0 122.036003 45.0 136.052094 111.0 137.059601 27.0 147.043701 60.0 149.059906 90.0 151.038803 36.0 164.046799 41.0 165.054596 17.0 167.070404 99.0 177.055206 75.0 178.026306 76.0 179.108597 16.0 180.074707 19.0 193.029297 14.0 193.050095 999.0 193.065796 17.0 193.070496 34.0 222.171997 33.0 222.220001 21.0 223.026306 34.0 223.061203 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330581 PEPMASS=750.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""adenosine 3',5'-bisphosphate CollisionEnergy:102040"" (delta mass: 324.0369 Da; putative annotation: N/A; putative formula: C10H17N2O4PS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_1:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330581 SCANS=9042 64.987297 72.0 69.742798 256.0 78.957397 286.0 79.385696 60.0 97.723602 95.0 133.013504 91.0 134.046494 448.0 158.924805 508.0 186.016205 67.0 202.738098 62.0 204.960403 61.0 295.198486 64.0 328.043701 427.0 340.415009 64.0 397.611603 68.0 408.010101 308.0 426.024414 999.0 427.026215 74.0 492.516815 73.0 516.24231 75.0 580.712708 67.0 675.33252 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330582 PEPMASS=433.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 254.0553 Da; putative annotation: N/A; putative formula: C11H6N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330582 SCANS=9043 50.4785 26.0 56.839901 26.0 59.013401 268.0 62.827702 27.0 63.309399 23.0 64.880798 25.0 66.4916 24.0 70.295502 29.0 71.013603 237.0 71.205803 26.0 72.992798 23.0 73.029198 39.0 76.753403 22.0 76.828903 23.0 78.497299 23.0 80.179398 24.0 80.235901 27.0 82.805099 29.0 83.690903 28.0 84.128998 26.0 85.680199 29.0 87.008904 30.0 89.024399 563.0 91.782402 28.0 101.024399 414.0 113.024399 254.0 119.035004 256.0 131.034897 55.0 131.138794 29.0 143.035004 75.0 144.581497 27.0 149.045593 45.0 158.389694 30.0 161.045593 348.0 172.1436 27.0 179.056107 161.0 190.409698 26.0 198.054398 29.0 208.307495 40.0 208.319595 102.0 235.082306 82.0 241.478195 24.0 241.838806 33.0 292.552002 27.0 299.847687 31.0 301.311798 70.0 375.915985 27.0 397.13501 999.0 400.728912 27.0 433.110596 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330583 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 216.136 Da; putative annotation: N/A; putative formula: C11H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330583 SCANS=9044 59.013901 999.0 66.894402 110.0 68.995598 156.0 69.501099 124.0 69.764702 119.0 71.013802 526.0 74.872398 124.0 77.520103 119.0 82.442299 132.0 85.029404 220.0 89.024498 386.0 101.024498 507.0 113.0242 160.0 126.659599 153.0 128.600006 138.0 134.037704 176.0 137.024597 658.0 153.016602 158.0 156.603897 138.0 161.045502 254.0 166.027206 310.0 177.865005 143.0 204.274506 200.0 318.006195 187.0 349.186188 402.0 375.010712 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330584 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 145.0739 Da; putative annotation: N/A; putative formula: C6H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:79 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330584 SCANS=9045 57.034 58.0 59.013302 107.0 69.034103 25.0 71.013199 258.0 72.992599 61.0 73.029198 38.0 75.008499 258.0 78.958603 22.0 79.957001 69.0 80.964699 156.0 83.050102 23.0 85.028999 155.0 87.0084 159.0 87.044502 26.0 89.0242 38.0 97.029297 49.0 99.008499 135.0 101.024399 32.0 101.060997 22.0 111.008499 36.0 113.024696 13.0 114.056198 37.0 115.0037 21.0 115.040001 21.0 119.050903 14.0 121.029404 14.0 125.061401 32.0 129.020004 301.0 131.072205 13.0 132.029694 12.0 141.020493 31.0 142.050507 26.0 144.066193 999.0 147.046005 32.0 147.081497 23.0 151.026703 152.0 158.083206 31.0 159.029907 49.0 160.062302 12.0 175.024902 14.0 177.040604 334.0 190.037796 69.0 191.035904 13.0 195.052704 24.0 221.014008 72.0 234.079193 22.0 235.026398 25.0 278.068512 12.0 322.057098 51.0 322.116089 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330585 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 282.183 Da; putative annotation: N/A; putative formula: C16H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330585 SCANS=9046 57.0336 162.0 59.012798 999.0 68.994797 326.0 71.012802 493.0 72.992203 160.0 73.028503 235.0 83.049103 115.0 85.028297 154.0 87.007698 189.0 87.044296 85.0 89.0233 547.0 93.033501 94.0 95.049103 108.0 97.028297 128.0 97.065399 100.0 99.007698 152.0 99.043999 116.0 101.023598 273.0 109.028702 154.0 109.064796 115.0 111.0075 85.0 111.044098 112.0 112.984497 552.0 113.023399 209.0 115.038498 105.0 119.034203 86.0 121.064697 127.0 123.044098 105.0 125.059998 192.0 127.038803 109.0 135.0448 136.0 137.023407 84.0 137.060104 111.0 139.0392 106.0 139.075104 91.0 149.059906 109.0 151.038498 108.0 151.075607 83.0 153.091599 119.0 163.040497 87.0 167.070908 88.0 167.107101 152.0 189.090698 90.0 203.108002 135.0 218.464401 417.0 281.176392 252.0 303.295502 102.0 313.181305 98.0 333.170105 99.0 461.242188 832.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330586 PEPMASS=503.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 322.1048 Da; putative annotation: N/A; putative formula: C16H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run929:scan:2613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330586 SCANS=9047 58.005402 10.0 59.013199 96.0 61.987598 28.0 71.013298 95.0 72.992599 19.0 73.0289 47.0 85.028999 21.0 87.0084 25.0 89.0242 77.0 101.024399 217.0 103.040199 101.0 113.024498 16.0 118.691002 11.0 119.035004 46.0 131.035294 51.0 143.034897 75.0 145.050598 27.0 161.024399 18.0 162.032303 192.0 163.061203 338.0 177.055695 999.0 205.071701 133.0 265.09259 29.0 325.115997 20.0 440.1651 44.0 491.976501 10.0 503.176788 776.0 503.30011 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330587 PEPMASS=813.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 634.3573 Da; putative annotation: N/A; putative formula: C42H51O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330587 SCANS=9048 57.696301 64.0 59.013 534.0 61.987598 173.0 64.476501 63.0 65.775902 68.0 71.012802 570.0 85.028503 132.0 87.008102 167.0 89.023399 888.0 97.028801 71.0 99.007599 79.0 101.023697 796.0 113.023804 529.0 113.554497 73.0 119.034302 324.0 125.023499 331.0 131.033905 101.0 143.034195 314.0 145.463196 76.0 149.763901 71.0 156.824997 66.0 161.044998 232.0 179.055206 222.0 183.843399 68.0 221.067703 149.0 224.841705 93.0 235.081604 80.0 253.092194 225.0 253.217804 786.0 259.684998 69.0 303.359314 120.0 349.246185 73.0 379.127106 133.0 397.13681 470.0 415.144012 285.0 430.778107 80.0 559.187012 999.0 577.200684 433.0 730.492188 80.0 768.498108 70.0 778.836304 74.0 813.408203 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330588 PEPMASS=491.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inermin (delta mass: 208.0552 Da; putative annotation: N/A; putative formula: C13H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330588 SCANS=9049 209.062607 27.0 210.070297 14.0 211.075104 57.0 213.056 36.0 227.072495 26.0 237.058395 16.0 239.0681 37.0 240.047501 34.0 241.038193 14.0 253.049393 17.0 254.060196 362.0 255.067505 453.0 256.071686 66.0 268.041504 81.0 269.040802 15.0 281.047699 15.0 283.062714 999.0 284.065613 168.0 285.066315 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330589 PEPMASS=355.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 165.0789 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001-166-4:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330589 SCANS=9050 52.478401 22.0 60.096298 33.0 62.8036 23.0 72.008904 42.0 72.319099 23.0 118.066101 28.0 128.050598 153.0 131.037704 92.0 144.045502 385.0 146.061096 738.0 167.891602 22.0 172.039703 107.0 190.050903 999.0 241.516998 27.0 246.745804 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330590 PEPMASS=611.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 305.0688 Da; putative annotation: N/A; putative formula: C18H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330590 SCANS=9051 67.288803 88.0 67.289299 101.0 128.032394 132.0 128.033798 230.0 128.035202 312.0 128.036499 260.0 128.037903 153.0 143.041702 94.0 143.043396 212.0 143.044998 342.0 143.0466 387.0 143.048203 266.0 143.049805 136.0 160.003693 96.0 160.0056 158.0 160.007507 181.0 160.009506 126.0 179.042694 85.0 179.044998 131.0 179.047302 130.0 179.0495 81.0 210.085693 116.0 210.088593 157.0 210.091507 127.0 254.069504 132.0 254.073395 250.0 254.077194 362.0 254.0811 321.0 254.0849 195.0 254.088699 78.0 272.076691 124.0 272.080994 332.0 272.085205 558.0 272.089508 690.0 272.093811 514.0 272.097992 290.0 272.102295 86.0 288.061798 108.0 288.066406 122.0 288.071014 84.0 304.055389 116.0 304.060394 153.0 304.065491 119.0 306.06189 175.0 306.066986 477.0 306.071991 803.0 306.077087 999.0 306.082214 746.0 306.087189 422.0 306.092285 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330591 PEPMASS=690.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ingliforib (delta mass: 233.9846 Da; putative annotation: N/A; putative formula: C7H8O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330591 SCANS=9052 52.542599 33.0 52.6922 34.0 55.797298 31.0 59.797298 34.0 72.400902 35.0 84.712601 39.0 115.653099 34.0 124.598701 36.0 127.016197 37.0 139.3647 35.0 146.878098 39.0 160.956497 114.0 192.149704 36.0 193.017303 732.0 218.193497 40.0 234.018906 46.0 268.15979 41.0 295.063599 38.0 301.5867 74.0 325.07489 999.0 382.281586 38.0 456.133087 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330592 PEPMASS=667.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU128052 CP-457920|1,5-Naphthyridine-3-carboxamide, 6-ethoxy-1,4-dihydro-4-oxo-N-(phenylmethyl)-|N-benzyl-6-ethoxy-4-oxo-1H-1,5-naphthyridine-3-carboxamide (delta mass: 345.1108 Da; putative annotation: N/A; putative formula: C12H19N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_504:scan:7488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330592 SCANS=9053 108.032898 15.0 119.025101 11.0 160.027893 32.0 161.035904 213.0 176.022903 94.0 189.067993 16.0 293.080597 122.0 294.088593 999.0 322.120209 218.0 322.158997 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330593 PEPMASS=281.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 88.0246 Da; putative annotation: N/A; putative formula: C2H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330593 SCANS=9054 52.900299 16.0 56.7472 17.0 56.772999 23.0 58.8909 19.0 63.6987 22.0 75.735298 19.0 85.469597 18.0 92.984001 19.0 95.795403 17.0 134.036194 63.0 142.216507 20.0 149.059799 89.0 152.510193 18.0 158.749298 18.0 165.265503 17.0 166.411102 18.0 174.944504 19.0 175.112396 20.0 178.026398 137.0 185.810501 18.0 193.049805 999.0 216.9216 39.0 216.980804 19.0 216.992401 57.0 233.856506 19.0 234.932495 28.0 281.069 26.0 281.139587 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330594 PEPMASS=441.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 248.1777 Da; putative annotation: N/A; putative formula: C16H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:6751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330594 SCANS=9055 56.912102 76.0 59.012402 686.0 69.831596 82.0 71.012497 388.0 72.9916 629.0 73.028198 223.0 75.007103 148.0 75.969002 94.0 78.229401 89.0 85.028099 637.0 85.752296 104.0 89.022903 276.0 91.805801 165.0 95.012703 147.0 96.380798 84.0 99.007599 142.0 99.207603 97.0 101.022797 154.0 103.002296 269.0 113.023201 999.0 174.955002 178.0 175.024002 154.0 189.626801 94.0 193.034805 449.0 237.044907 101.0 261.090302 94.0 265.181885 224.0 441.214905 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330595 PEPMASS=239.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 69.9684 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330595 SCANS=9056 59.012501 12.0 65.0382 10.0 67.017502 14.0 71.012398 20.0 73.028099 14.0 81.033203 17.0 93.033302 221.0 95.012703 12.0 95.049103 29.0 105.033302 24.0 107.049004 28.0 108.020302 139.0 109.027901 26.0 109.064598 21.0 111.043198 12.0 121.028099 200.0 122.035896 189.0 123.043701 829.0 123.080002 13.0 124.015198 13.0 125.023102 16.0 133.027405 11.0 135.043594 13.0 136.015198 116.0 137.022995 20.0 139.038803 33.0 149.023102 11.0 150.031097 19.0 151.026306 12.0 151.038696 320.0 151.074997 26.0 152.010193 16.0 153.054199 10.0 165.018005 200.0 165.054398 12.0 167.0336 52.0 177.054504 15.0 190.998093 11.0 195.0289 163.0 195.065506 34.0 239.019196 999.0 239.053894 73.0 239.093399 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330596 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330596 SCANS=9057 59.012501 536.0 61.986801 88.0 71.012398 524.0 72.991699 69.0 73.027901 95.0 75.007202 151.0 81.033096 30.0 83.012398 71.0 85.028198 158.0 87.007202 154.0 89.023003 883.0 91.796997 54.0 91.802498 50.0 95.012398 60.0 97.028099 58.0 99.007103 77.0 101.023003 590.0 109.027901 73.0 113.023003 449.0 119.0336 428.0 121.028099 277.0 123.0439 59.0 125.023598 62.0 129.018295 58.0 135.043503 119.0 137.023499 31.0 143.033493 81.0 151.039505 114.0 153.054504 413.0 161.023102 86.0 161.043396 117.0 164.082108 40.0 175.038895 62.0 179.034103 107.0 179.054596 114.0 182.020905 41.0 191.055099 103.0 193.049805 515.0 193.068893 37.0 197.044601 999.0 197.062805 36.0 219.050095 80.0 239.054001 34.0 253.070602 192.0 257.282104 30.0 263.077515 178.0 327.106689 159.0 489.160492 101.0 503.138885 43.0 535.166077 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330597 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 84.9402 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330597 SCANS=9058 60.3964 12.0 61.988899 19.0 84.821503 11.0 92.895203 13.0 100.1819 11.0 123.746803 12.0 179.109406 68.0 245.156296 81.0 271.135498 23.0 289.146698 43.0 311.2034 90.0 313.218903 125.0 330.087006 15.0 336.084015 27.0 338.0979 14.0 339.197998 222.0 354.094513 43.0 357.208588 999.0 358.103485 13.0 360.122314 18.0 374.075714 33.0 376.11499 35.0 378.13269 61.0 380.145813 47.0 394.127411 37.0 396.141998 16.0 398.150513 34.0 442.133087 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330598 PEPMASS=656.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 477.2936 Da; putative annotation: N/A; putative formula: C23H43NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:4952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330598 SCANS=9059 59.013802 511.0 59.3909 36.0 67.816101 50.0 71.013901 595.0 71.018501 53.0 73.029503 117.0 81.192497 34.0 81.696404 32.0 81.703697 31.0 85.029602 80.0 87.008499 33.0 89.024399 866.0 101.024399 776.0 101.032303 53.0 113.024498 355.0 119.034897 396.0 125.024597 119.0 131.035294 73.0 143.035004 120.0 161.045593 290.0 179.056198 538.0 196.679306 31.0 213.185898 44.0 221.066803 300.0 263.077515 111.0 286.238312 490.0 291.34671 31.0 323.101593 46.0 401.085114 38.0 448.291504 579.0 610.345215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330599 PEPMASS=955.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 776.9152 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330599 SCANS=9060 59.013302 326.0 71.0131 273.0 73.029198 70.0 83.013397 22.0 85.028801 34.0 87.0084 106.0 89.0242 421.0 95.013397 17.0 97.029404 34.0 99.008301 15.0 101.024399 388.0 113.024597 190.0 119.034798 86.0 125.024101 64.0 128.035797 999.0 131.0354 29.0 143.035004 85.0 161.046097 144.0 179.057297 217.0 200.055893 33.0 203.055298 24.0 221.066101 160.0 290.0914 20.0 341.1091 31.0 365.109589 31.0 383.12149 148.0 443.147308 18.0 545.168091 60.0 827.25708 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330600 PEPMASS=621.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Baicalin (delta mass: 176.0331 Da; putative annotation: N/A; putative formula: C7H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_36NEG:scan:3915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330600 SCANS=9061 71.013802 37.0 72.846199 18.0 74.691597 17.0 75.008797 24.0 76.644897 15.0 85.0298 155.0 87.009003 21.0 89.072403 18.0 89.411301 15.0 95.014099 89.0 99.008904 49.0 109.7938 17.0 111.986397 15.0 113.024696 391.0 117.019699 19.0 129.020096 17.0 134.105499 27.0 148.772202 34.0 148.780197 32.0 148.798294 39.0 148.806396 17.0 148.815308 15.0 148.839493 16.0 154.298904 16.0 163.013 16.0 173.473206 34.0 175.025299 76.0 207.764099 17.0 216.692001 17.0 226.754395 17.0 243.106293 17.0 269.046814 999.0 273.303497 17.0 389.602814 19.0 445.079712 768.0 476.525604 19.0 621.11261 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330601 PEPMASS=725.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 60.0194 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330601 SCANS=9062 73.029198 23.0 97.028397 53.0 101.022598 108.0 161.045197 784.0 179.057098 413.0 221.068893 160.0 225.079102 161.0 281.088806 563.0 341.109802 670.0 383.117889 999.0 425.126801 166.0 443.13559 226.0 503.1586 994.0 545.170593 878.0 545.198486 188.0 587.176819 716.0 605.18689 595.0 665.218079 901.0 725.275391 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330602 PEPMASS=804.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 625.4888 Da; putative annotation: N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine; putative formula: C36H67NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIpid_std_195_206_mix1_NEG_CE_20:scan:5339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330602 SCANS=9063 59.012699 305.0 71.012703 299.0 74.355904 65.0 87.007896 94.0 89.023499 725.0 90.280296 85.0 95.777397 67.0 101.023697 475.0 113.023903 353.0 119.034302 339.0 124.513802 78.0 143.034698 346.0 149.370804 75.0 152.768295 75.0 161.045593 584.0 179.056 841.0 191.476303 84.0 211.429703 74.0 226.338898 80.0 231.223907 75.0 378.999695 104.0 403.199188 82.0 624.484985 137.0 642.499084 440.0 724.227295 151.0 804.554321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330603 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 96.021 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330603 SCANS=9064 59.013699 127.0 63.931 17.0 65.169998 18.0 71.013702 81.0 75.008797 128.0 75.0382 20.0 84.426598 18.0 85.029404 276.0 87.008598 60.0 95.013901 99.0 97.029198 54.0 97.244904 23.0 99.008698 142.0 103.003502 92.0 108.0215 30.0 113.016502 43.0 113.024399 889.0 115.003601 42.0 117.019096 42.0 129.019699 61.0 157.014496 35.0 175.024597 198.0 188.045395 28.0 189.038406 42.0 189.055801 999.0 285.097198 82.0 359.694 23.0 365.088989 239.0 365.19751 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330604 PEPMASS=707.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 558.1798 Da; putative annotation: 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside; putative formula: C28H30O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330604 SCANS=9065 59.0126 288.0 67.844002 239.0 71.012497 266.0 73.028198 393.0 89.0233 803.0 96.327599 226.0 101.023201 642.0 102.758904 290.0 105.588799 221.0 107.737297 252.0 110.229301 249.0 113.0233 685.0 131.034103 999.0 131.171997 255.0 149.044693 322.0 161.044693 605.0 179.055405 358.0 221.066193 261.0 223.378601 384.0 247.246902 243.0 251.667404 307.0 310.581787 277.0 371.861298 302.0 395.1203 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330605 PEPMASS=477.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 298.1081 Da; putative annotation: N/A; putative formula: C13H19N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096968_n:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330605 SCANS=9066 51.580002 43.0 57.033001 57.0 59.012299 449.0 64.209099 46.0 71.012199 593.0 73.027901 78.0 77.536598 49.0 85.027901 136.0 89.022903 787.0 97.028 78.0 99.007202 79.0 101.022797 187.0 103.038597 598.0 103.328102 53.0 113.003899 57.0 113.022903 238.0 121.255699 59.0 125.023003 364.0 126.425301 68.0 129.017807 65.0 131.033295 127.0 138.030899 140.0 139.038803 262.0 143.033493 101.0 153.187393 58.0 161.044098 365.0 168.042206 136.0 169.701004 55.0 185.360703 61.0 196.018005 274.0 204.161804 57.0 215.068893 56.0 233.066299 223.0 245.081696 73.0 269.017487 999.0 289.071686 502.0 293.089813 88.0 301.094299 282.0 345.0979 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330606 PEPMASS=289.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330606 SCANS=9067 57.034302 69.0 59.013599 164.0 71.013802 79.0 72.992996 20.0 73.029297 12.0 75.008598 107.0 85.029404 258.0 87.008598 70.0 89.0243 55.0 95.013802 76.0 99.008698 150.0 103.003601 82.0 113.024399 999.0 115.003502 41.0 117.019203 106.0 129.019394 62.0 157.014603 26.0 175.024796 131.0 254.085907 40.0 289.056702 416.0 289.085907 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330607 PEPMASS=288.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330607 SCANS=9068 73.040604 95.0 74.024696 473.0 74.028603 24.0 74.030602 12.0 111.020103 31.0 118.050797 32.0 141.102905 14.0 143.118896 68.0 152.070908 12.0 169.098206 169.0 187.108795 47.0 200.140503 279.0 216.024399 12.0 226.1194 36.0 226.154999 24.0 244.130096 999.0 288.156891 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330608 PEPMASS=627.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pheophorbide a (delta mass: 35.9787 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330608 SCANS=9069 61.987202 437.0 84.737999 86.0 107.462799 84.0 182.821396 95.0 194.543594 86.0 223.623001 87.0 445.752899 86.0 487.146515 91.0 515.248413 999.0 559.238586 254.0 573.710693 89.0 591.263794 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330609 PEPMASS=1481.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 988.5466 Da; putative annotation: N/A; putative formula: C61H84N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_BA7_01_3323:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330609 SCANS=9070 89.023903 18.0 119.034798 13.0 149.045303 19.0 153.092697 28.0 171.0746 12.0 171.103607 183.0 189.115402 97.0 231.125397 71.0 321.157013 277.0 322.159088 40.0 325.201691 20.0 475.265686 13.0 493.26709 999.0 494.269104 174.0 495.279114 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330610 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 132.0051 Da; putative annotation: N/A; putative formula: C4H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN24c:scan:5974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330610 SCANS=9071 50.298698 13.0 50.761902 12.0 51.5998 13.0 56.737598 14.0 58.004398 32.0 59.012199 333.0 71.012199 421.0 72.991501 51.0 73.027802 65.0 75.006897 25.0 83.012199 25.0 85.027901 122.0 87.007103 280.0 88.986397 143.0 89.022797 493.0 92.192596 35.0 95.012398 31.0 96.958504 45.0 99.007599 39.0 101.022797 468.0 102.135902 16.0 103.002098 48.0 111.007301 18.0 113.022903 266.0 119.033401 274.0 121.1007 56.0 130.996506 17.0 131.033401 31.0 143.033295 47.0 149.044403 25.0 149.922897 17.0 161.043701 52.0 165.090607 227.0 179.054993 47.0 195.305603 17.0 227.128799 30.0 345.111694 28.0 345.15509 999.0 477.199097 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330611 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 178.0479 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:9117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330611 SCANS=9072 50.607601 58.0 51.8936 55.0 54.691799 52.0 55.074402 67.0 55.184799 55.0 57.157001 56.0 59.013302 84.0 73.258904 65.0 83.049797 584.0 89.0242 163.0 98.858597 70.0 104.477402 74.0 105.080704 67.0 109.029404 142.0 110.246696 66.0 112.985703 174.0 121.029198 440.0 128.4021 65.0 130.378601 83.0 147.045395 78.0 169.014297 175.0 194.621506 69.0 204.079803 87.0 205.087097 245.0 219.102707 645.0 311.848999 69.0 315.585602 82.0 331.155914 209.0 341.139313 999.0 342.143585 254.0 352.726501 76.0 354.49881 89.0 379.580597 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330612 PEPMASS=549.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 72.02 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330612 SCANS=9073 52.677399 91.0 56.423401 84.0 58.329899 82.0 59.0131 298.0 71.013199 150.0 75.183998 96.0 79.677002 86.0 83.049797 999.0 84.974197 93.0 89.024101 402.0 98.4758 89.0 100.892197 102.0 109.029297 159.0 121.029404 717.0 125.0243 222.0 142.9543 133.0 150.689407 102.0 156.361801 128.0 161.024307 529.0 165.055405 190.0 169.014206 454.0 187.039902 123.0 190.051193 127.0 190.595093 93.0 205.0867 743.0 205.105804 124.0 206.089203 160.0 219.065598 152.0 229.675293 108.0 233.547806 114.0 245.082001 189.0 300.999207 273.0 345.075806 104.0 367.118195 339.0 368.11969 127.0 399.143799 582.0 537.81073 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330613 PEPMASS=983.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 500.1153 Da; putative annotation: N/A; putative formula: C18H16N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330613 SCANS=9074 78.958603 11.0 152.995697 89.0 227.032303 13.0 245.042801 13.0 255.232895 871.0 483.272614 999.0 983.389221 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330614 PEPMASS=353.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 204.1266 Da; putative annotation: N/A; putative formula: C12H16N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330614 SCANS=9075 50.130199 67.0 54.852001 73.0 59.012901 268.0 61.987301 274.0 71.012802 555.0 72.264999 74.0 73.028 93.0 74.785103 83.0 80.578003 72.0 85.028198 241.0 87.007797 104.0 89.0233 225.0 99.007896 99.0 101.023201 171.0 112.581398 75.0 113.023201 266.0 116.069901 81.0 126.5756 84.0 127.049896 91.0 128.0345 229.0 131.034103 709.0 154.062103 70.0 158.081299 999.0 191.055496 161.0 197.092697 98.0 221.1035 492.0 239.054993 168.0 263.070496 82.0 281.112213 100.0 309.146698 107.0 353.09079 146.0 353.138702 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330615 PEPMASS=483.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 334.2005 Da; putative annotation: N/A; putative formula: C17H26N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330615 SCANS=9076 59.012798 163.0 61.9874 26.0 71.012802 359.0 73.028503 37.0 85.028603 108.0 87.007896 37.0 89.023399 216.0 101.023399 70.0 112.820602 21.0 113.023399 221.0 114.055702 27.0 127.049896 24.0 128.034302 168.0 130.086304 30.0 131.033997 340.0 138.391403 26.0 143.033798 24.0 149.044205 33.0 159.066299 112.0 184.038193 26.0 197.129196 134.0 219.0867 365.0 222.842804 25.0 241.090393 31.0 241.095795 18.0 241.119202 999.0 245.066498 29.0 321.1091 26.0 333.120789 85.0 351.1297 162.0 354.168793 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330616 PEPMASS=373.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 30.0625 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330616 SCANS=9077 54.797901 60.0 57.9944 70.0 59.012798 604.0 61.987202 78.0 71.012802 420.0 74.023804 139.0 83.5158 67.0 89.0233 589.0 99.439598 76.0 101.0233 295.0 102.055702 70.0 113.0233 197.0 119.033798 283.0 126.888802 64.0 128.034302 623.0 130.086502 126.0 146.044403 194.0 149.978607 82.0 165.054504 78.0 236.282898 83.0 244.156403 354.0 258.053314 82.0 295.061096 125.0 310.083801 999.0 325.108795 766.0 343.204803 131.0 373.193207 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330617 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 99.0688 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330617 SCANS=9078 59.013401 37.0 79.9571 44.0 79.957497 44.0 82.028999 44.0 82.029404 84.0 82.029701 125.0 82.030098 116.0 82.030403 73.0 84.044899 83.0 84.045197 136.0 84.045601 153.0 84.045998 106.0 84.046303 57.0 102.054398 38.0 102.054901 140.0 102.055397 286.0 102.055901 438.0 102.056297 424.0 102.056801 270.0 102.057297 125.0 102.0578 36.0 115.086998 67.0 115.087601 99.0 115.088203 91.0 115.088799 55.0 116.070297 73.0 116.0709 141.0 116.071503 207.0 116.072098 187.0 116.072701 115.0 116.073303 48.0 127.050301 55.0 127.050903 90.0 127.051598 98.0 127.052299 66.0 128.033096 108.0 128.033798 363.0 128.0345 687.0 128.035202 999.0 128.035904 900.0 128.036606 555.0 128.037201 237.0 128.037903 64.0 146.044006 117.0 146.0448 232.0 146.0457 353.0 146.046494 343.0 146.047394 218.0 146.048203 102.0 227.104507 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330618 PEPMASS=473.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.029 Da; putative annotation: N/A; putative formula: C16H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330618 SCANS=9079 59.013802 690.0 71.014099 999.0 73.010597 148.0 73.029701 270.0 78.959297 220.0 89.024696 576.0 97.029999 252.0 99.8256 165.0 101.024597 794.0 101.602501 141.0 103.083504 161.0 106.553001 141.0 113.024399 223.0 113.580002 155.0 117.593201 181.0 118.617699 140.0 127.331398 150.0 131.035599 278.0 147.632294 133.0 149.046005 336.0 161.045807 272.0 162.360397 140.0 191.047806 297.0 201.380005 151.0 268.652588 155.0 339.070007 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330619 PEPMASS=707.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.0808 Da; putative annotation: N/A; putative formula: C20H24N4O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330619 SCANS=9080 55.019001 107.0 57.034599 72.0 57.901001 37.0 58.0061 96.0 58.098202 35.0 59.013901 808.0 69.034599 72.0 71.014 999.0 72.993301 138.0 73.0298 216.0 83.014099 201.0 85.0298 306.0 87.008904 162.0 87.814598 37.0 89.024597 562.0 91.616798 32.0 95.014099 115.0 97.0298 134.0 97.121597 35.0 99.009003 70.0 101.024597 727.0 111.007797 40.0 113.024498 324.0 119.035103 222.0 124.946999 37.0 125.024597 77.0 131.0354 51.0 143.034805 197.0 161.045593 728.0 179.050598 590.0 221.046005 748.0 254.291306 37.0 263.040314 173.0 281.047699 83.0 383.066711 441.0 425.071289 41.0 527.084717 135.0 545.088928 80.0 707.134521 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330620 PEPMASS=1047.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 706.2197 Da; putative annotation: N/A; putative formula: C36H38N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330620 SCANS=9081 73.026001 11.0 89.021599 17.0 101.023201 60.0 143.033707 75.0 161.044403 999.0 179.054901 298.0 263.079193 111.0 281.086395 28.0 341.109802 789.0 401.140503 28.0 683.2323 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330621 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 114.0681 Da; putative annotation: N/A; putative formula: C6H10O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run184:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330621 SCANS=9082 57.0345 20.0 59.013699 181.0 71.013802 197.0 73.029404 86.0 83.013802 46.0 85.029404 126.0 87.008904 13.0 89.024399 96.0 95.014 17.0 99.008797 40.0 101.024399 328.0 113.024498 212.0 119.035004 64.0 125.024498 15.0 131.035095 12.0 143.035004 55.0 159.029907 77.0 161.045593 562.0 173.502899 24.0 179.056198 22.0 202.078796 210.0 202.095901 42.0 202.100601 28.0 213.113907 10.0 275.077515 24.0 275.1138 999.0 275.140106 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330622 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:8337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330622 SCANS=9083 53.838402 63.0 53.896702 73.0 55.0182 117.0 57.033901 82.0 59.013199 999.0 59.1078 60.0 63.7607 64.0 67.887901 74.0 71.013298 553.0 72.362099 72.0 73.028801 239.0 81.855103 68.0 83.013496 149.0 85.029099 326.0 85.224602 78.0 87.0084 107.0 89.024002 285.0 91.912804 159.0 95.013603 74.0 96.2911 70.0 99.008499 171.0 101.0242 596.0 101.976402 89.0 112.985603 187.0 113.0243 164.0 121.029297 140.0 123.593002 97.0 125.0242 224.0 147.746094 87.0 160.566605 89.0 161.527206 81.0 169.014206 581.0 172.196899 98.0 217.087006 665.0 231.030197 103.0 314.115204 97.0 326.116791 216.0 327.121887 133.0 329.139587 292.0 330.141205 95.0 339.123505 487.0 340.126312 141.0 341.139313 195.0 360.642303 113.0 384.555786 93.0 419.539398 102.0 491.192505 518.0 492.194885 338.0 503.191193 538.0 504.196014 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330623 PEPMASS=371.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin D1 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH1_ox:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330623 SCANS=9084 59.013802 35.0 83.050201 12.0 109.029503 14.0 109.065903 40.0 121.065697 11.0 123.081596 68.0 135.045197 17.0 137.097107 22.0 163.1129 25.0 171.102493 10.0 175.112793 11.0 185.118301 68.0 189.128601 11.0 191.144104 110.0 193.123398 125.0 205.159805 52.0 207.139099 37.0 217.123505 26.0 219.1754 34.0 223.133896 29.0 225.149704 24.0 231.211807 24.0 235.133896 409.0 245.190796 14.0 253.144501 237.0 257.190704 11.0 265.217407 17.0 273.222412 223.0 275.201691 199.0 289.217285 46.0 291.233307 17.0 293.212097 29.0 299.201599 16.0 307.227997 23.0 317.212097 999.0 325.238495 17.0 335.222687 739.0 353.233398 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330624 PEPMASS=383.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 190.0986 Da; putative annotation: N/A; putative formula: C6H15N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC104:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330624 SCANS=9085 56.8409 59.0 56.8731 55.0 58.8563 65.0 59.012299 308.0 63.8437 73.0 66.218399 62.0 71.012299 267.0 72.9916 527.0 82.8535 62.0 85.028099 122.0 89.022903 130.0 91.905602 120.0 92.926804 126.0 96.958702 144.0 100.002502 92.0 101.023102 133.0 103.002296 167.0 107.064796 84.0 113.0233 690.0 131.033493 97.0 131.570908 72.0 134.046204 138.0 150.054001 60.0 162.839798 96.0 193.035004 999.0 197.450897 78.0 208.061203 111.0 210.425003 66.0 230.455704 68.0 311.0354 87.0 343.99411 100.0 344.641907 71.0 347.015015 256.0 383.134796 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330625 PEPMASS=435.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 242.1058 Da; putative annotation: N/A; putative formula: C14H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330625 SCANS=9086 57.033798 21.0 59.012901 357.0 59.132401 18.0 61.9874 28.0 69.3545 17.0 71.0131 144.0 72.992401 411.0 73.028702 128.0 74.0242 79.0 75.008202 34.0 85.0289 304.0 89.024101 163.0 91.335999 25.0 95.013702 42.0 96.959602 117.0 99.008598 90.0 101.0242 149.0 103.003502 245.0 112.985603 21.0 113.0243 798.0 124.431602 22.0 125.596397 24.0 129.019501 49.0 131.035294 162.0 141.740997 19.0 147.046204 26.0 157.014206 25.0 165.056396 161.0 174.956299 52.0 175.024902 108.0 193.018005 38.0 193.0354 999.0 231.078003 101.0 235.049301 26.0 241.086594 38.0 250.494202 24.0 253.059204 318.0 254.061401 32.0 262.792786 25.0 299.062714 23.0 303.144806 28.0 314.247803 26.0 321.046997 99.0 349.050995 25.0 389.257904 29.0 435.187103 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330626 PEPMASS=457.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 114.0312 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G8:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330626 SCANS=9087 57.033699 278.0 58.209499 138.0 59.013199 999.0 68.994598 139.0 71.013199 510.0 72.9925 164.0 75.6119 164.0 83.013298 126.0 85.029198 235.0 89.024002 715.0 90.031303 139.0 99.044701 220.0 101.024101 558.0 111.081802 160.0 112.985703 339.0 113.024498 499.0 118.051399 144.0 119.034798 280.0 124.737297 124.0 125.024399 240.0 125.0606 146.0 127.040497 231.0 129.047699 150.0 137.024094 164.0 145.086899 155.0 151.039795 328.0 151.075607 177.0 153.055496 193.0 155.071198 206.0 157.086807 324.0 167.034805 300.0 189.128601 169.0 280.600311 163.0 281.940887 140.0 289.072388 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330627 PEPMASS=395.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330627 SCANS=9088 57.033699 113.0 83.049698 834.0 84.053001 41.0 109.029297 52.0 121.029297 245.0 122.032898 17.0 147.044998 80.0 179.071503 30.0 201.017197 18.0 205.086807 438.0 206.090195 64.0 217.087296 12.0 227.059204 14.0 227.068893 999.0 228.072296 142.0 327.123901 337.0 328.127014 91.0 349.106689 845.0 349.128601 11.0 350.110504 228.0 351.091095 12.0 351.111908 12.0 369.092987 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330628 PEPMASS=397.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 224.089 Da; putative annotation: N/A; putative formula: C12H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330628 SCANS=9089 51.7066 37.0 55.629398 31.0 64.047897 36.0 73.0289 45.0 83.050003 45.0 87.5 36.0 93.034401 232.0 99.008499 62.0 99.044899 51.0 111.045097 151.0 113.0242 55.0 125.202202 43.0 137.024704 75.0 155.035095 150.0 155.088806 37.0 159.699402 39.0 163.788803 38.0 173.045303 999.0 174.048904 122.0 182.694 47.0 191.055603 49.0 226.111099 39.0 228.215805 49.0 269.710907 41.0 275.208313 41.0 331.0672 45.0 343.585114 49.0 355.458588 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330629 PEPMASS=326.837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.8122 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330629 SCANS=9090 57.032902 33.0 59.012402 176.0 71.012398 53.0 72.991402 15.0 75.007202 107.0 76.959602 12.0 85.027802 354.0 87.007004 38.0 89.022797 18.0 95.012199 146.0 99.006897 129.0 103.0019 83.0 111.006699 11.0 112.936302 303.0 113.022697 999.0 114.026199 15.0 114.933296 157.0 115.001602 28.0 115.026901 20.0 117.017502 64.0 129.017395 39.0 157.011703 25.0 175.022995 248.0 177.026901 12.0 223.253799 17.0 288.968506 158.0 290.965515 80.0 326.9422 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330630 PEPMASS=527.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 352.2626 Da; putative annotation: N/A; putative formula: C22H32N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330630 SCANS=9091 57.0331 59.0 59.009899 22.0 59.012402 263.0 61.228802 22.0 71.012497 141.0 72.991699 37.0 73.027901 52.0 75.007301 138.0 78.957802 17.0 83.048203 28.0 85.028099 448.0 87.007202 71.0 89.022797 68.0 92.683701 20.0 95.012497 167.0 97.0644 23.0 99.007401 200.0 103.002197 80.0 109.028 26.0 111.0802 43.0 113.023003 999.0 113.3927 19.0 115.002197 53.0 115.075302 57.0 117.017899 71.0 121.028 36.0 125.095802 113.0 125.205299 22.0 129.018295 95.0 135.044098 67.0 139.111801 22.0 162.108307 19.0 169.086594 23.0 171.102203 65.0 173.082199 19.0 175.024002 157.0 183.102295 22.0 185.117294 28.0 187.097504 100.0 201.113297 31.0 211.133194 36.0 215.130707 29.0 217.105698 20.0 243.1259 25.0 265.145813 25.0 336.230713 58.0 351.254486 278.0 527.28363 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330631 PEPMASS=561.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.2837 Da; putative annotation: N/A; putative formula: C26H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_23:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330631 SCANS=9092 54.988701 10.0 57.033401 11.0 57.384102 10.0 59.012798 89.0 62.366501 18.0 62.3703 19.0 62.4818 11.0 64.328903 11.0 71.012703 74.0 72.991798 16.0 75.007698 108.0 80.963799 16.0 85.028397 303.0 85.034302 12.0 87.007698 55.0 89.023003 36.0 95.012802 69.0 99.007698 131.0 101.023201 13.0 103.002502 84.0 111.007004 14.0 112.984596 41.0 113.002998 12.0 113.0233 765.0 113.036903 15.0 114.026398 19.0 115.002197 37.0 117.017899 79.0 120.0112 18.0 129.018295 55.0 157.013 17.0 158.962708 11.0 175.024002 209.0 216.852905 16.0 216.871994 18.0 237.285507 11.0 277.217987 14.0 341.248199 71.0 349.261108 13.0 355.263794 45.0 367.263397 180.0 368.268311 17.0 385.274597 138.0 386.279999 13.0 391.25061 10.0 451.35379 10.0 543.292114 11.0 560.294983 13.0 561.307373 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330632 PEPMASS=585.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 410.3173 Da; putative annotation: N/A; putative formula: C22H43N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_29:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330632 SCANS=9093 57.033401 29.0 59.012798 135.0 65.037201 18.0 65.040298 22.0 66.643303 15.0 67.548203 13.0 68.9944 30.0 71.012802 119.0 72.991798 26.0 73.028297 13.0 75.003098 20.0 75.007599 312.0 83.123299 12.0 85.022499 15.0 85.028397 457.0 87.007599 92.0 89.0233 91.0 95.012604 128.0 99.007599 210.0 103.002502 78.0 104.9002 14.0 112.984497 149.0 113.0233 999.0 114.026604 30.0 115.002502 57.0 117.018204 132.0 129.018005 76.0 132.606094 12.0 149.059692 708.0 150.062805 30.0 156.397598 14.0 157.012894 51.0 166.985107 15.0 175.023804 270.0 185.946899 16.0 229.324203 13.0 279.231995 17.0 280.2341 14.0 313.527893 15.0 362.497711 12.0 394.288788 20.0 409.310394 223.0 410.315399 28.0 499.272186 14.0 524.14502 14.0 567.331299 18.0 585.342773 705.0 585.449585 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330633 PEPMASS=575.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 400.2587 Da; putative annotation: N/A; putative formula: C21H32N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_2:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330633 SCANS=9094 54.7132 12.0 57.033401 13.0 59.012901 98.0 63.919701 18.0 63.922699 13.0 68.994598 153.0 69.390404 13.0 71.012703 106.0 72.992302 16.0 73.028397 14.0 75.007698 175.0 78.957603 17.0 85.028397 324.0 87.007401 84.0 89.023201 43.0 95.012703 112.0 99.007797 149.0 103.002602 88.0 110.859802 12.0 112.984596 434.0 112.998398 21.0 113.023399 999.0 113.031403 13.0 113.042503 18.0 114.026604 24.0 115.002701 22.0 117.018204 86.0 129.018097 63.0 130.085907 38.0 130.861206 12.0 136.052002 25.0 139.002502 20.0 149.059692 723.0 150.063095 35.0 152.994904 18.0 157.013199 40.0 175.023895 397.0 267.071411 24.0 294.039001 19.0 355.264099 191.0 356.265015 16.0 367.002014 14.0 399.253296 648.0 400.257202 100.0 456.214905 13.0 461.275391 98.0 462.280396 14.0 513.284119 29.0 557.268921 23.0 575.28479 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330634 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 152.0474 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330634 SCANS=9095 59.013699 114.0 71.013702 202.0 73.029404 99.0 83.013802 41.0 85.029404 131.0 87.008698 10.0 89.024399 23.0 95.013901 18.0 99.008797 44.0 101.024399 315.0 113.024498 184.0 125.024498 13.0 129.019394 11.0 143.035004 28.0 151.040207 21.0 153.055695 12.0 159.029907 71.0 161.045593 383.0 202.078796 29.0 269.103088 236.0 313.092896 999.0 313.110687 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330635 PEPMASS=211.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330635 SCANS=9096 65.002296 45.0 83.012703 29.0 107.012901 132.0 123.080597 10.0 125.005798 45.0 151.002899 999.0 167.016495 22.0 167.071396 15.0 167.106598 25.0 169.013901 25.0 178.998001 24.0 211.024399 297.0 211.062897 34.0 211.095901 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330636 PEPMASS=367.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 147.0441 Da; putative annotation: N/A; putative formula: C5H10NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330636 SCANS=9097 57.033501 109.0 59.012798 735.0 71.012802 358.0 72.992104 358.0 75.007797 266.0 80.964302 199.0 83.013 144.0 85.028503 438.0 87.007896 237.0 89.023399 242.0 95.012802 114.0 96.959099 308.0 97.028603 177.0 99.007896 202.0 100.039398 999.0 101.023399 507.0 103.0028 120.0 103.919403 141.0 110.023903 145.0 110.060303 97.0 111.007797 114.0 111.044403 98.0 112.039597 363.0 113.023399 586.0 119.033897 243.0 124.039597 152.0 125.023697 153.0 126.055298 119.0 127.039497 206.0 128.034607 119.0 129.018799 110.0 140.034607 101.0 142.050507 157.0 154.0504 113.0 164.070999 109.0 173.097 106.0 174.955597 243.0 175.076004 139.0 189.040298 146.0 192.102905 97.0 202.072006 295.0 217.087402 108.0 234.114304 104.0 235.097305 117.0 262.108185 98.0 366.056885 96.0 366.084503 324.0 366.142609 274.0 367.069092 233.0 367.127197 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330637 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 254.1151 Da; putative annotation: N/A; putative formula: C13H18O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330637 SCANS=9098 54.881199 30.0 55.018101 111.0 56.785801 32.0 57.033901 57.0 57.4813 30.0 58.005199 54.0 58.094299 27.0 59.013199 195.0 71.013397 810.0 72.992897 66.0 73.028999 243.0 83.013603 222.0 83.832901 34.0 85.029297 383.0 89.0242 124.0 94.540802 33.0 95.013199 62.0 97.029503 40.0 99.008698 116.0 101.024498 745.0 103.040298 42.0 113.024399 264.0 118.693901 31.0 119.034698 48.0 125.0243 84.0 126.706703 31.0 131.034805 41.0 143.035095 48.0 159.029999 57.0 161.045593 418.0 229.071106 36.0 269.103088 999.0 274.813385 33.0 314.727295 37.0 415.160706 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330638 PEPMASS=987.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 494.2713 Da; putative annotation: N/A; putative formula: C30H35N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_BA7_01_3323:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330638 SCANS=9099 89.026802 15.0 149.047104 20.0 153.093597 68.0 171.104294 179.0 172.105896 11.0 189.1147 76.0 231.125702 81.0 321.157013 449.0 322.162109 25.0 325.200989 29.0 475.256989 25.0 493.267609 999.0 494.269409 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330639 PEPMASS=847.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 424.1522 Da; putative annotation: N/A; putative formula: C24H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330639 SCANS=9100 131.086395 59.0 145.065598 84.0 147.082993 25.0 175.075806 14.0 177.092102 102.0 189.054794 19.0 189.090302 16.0 201.057098 13.0 203.072006 52.0 279.138885 18.0 305.118286 17.0 307.171204 20.0 319.135406 55.0 323.130707 99.0 335.167114 656.0 336.170593 39.0 352.131287 11.0 379.158386 275.0 423.146301 999.0 424.152893 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330640 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330640 SCANS=9101 107.036301 237.0 108.044601 32.0 164.016907 69.0 164.070801 999.0 165.074203 44.0 208.007797 14.0 208.061005 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330641 PEPMASS=360.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 167.0341 Da; putative annotation: N/A; putative formula: C7HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330641 SCANS=9102 59.012901 405.0 71.0131 193.0 72.992401 671.0 73.028702 92.0 85.0289 142.0 89.023804 162.0 101.024101 88.0 102.779099 91.0 103.003601 147.0 113.0243 665.0 131.0354 110.0 154.996506 344.0 164.927795 108.0 172.990997 999.0 193.034897 665.0 212.963593 141.0 321.495911 115.0 360.069885 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330642 PEPMASS=599.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 424.0799 Da; putative annotation: N/A; putative formula: C25H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330642 SCANS=9103 52.645901 16.0 53.623501 15.0 54.462799 16.0 57.6628 16.0 59.0135 42.0 59.638599 16.0 60.465801 16.0 66.978996 19.0 71.013603 37.0 72.992897 73.0 73.029297 61.0 85.029297 44.0 87.008202 40.0 89.0243 28.0 100.040298 55.0 101.024399 108.0 102.979202 21.0 103.040298 48.0 113.024498 207.0 119.034798 62.0 121.240402 17.0 129.019302 135.0 131.034897 346.0 140.035507 27.0 141.362 20.0 142.050797 118.0 157.014206 111.0 162.022003 19.0 173.046005 37.0 173.986603 48.0 175.024597 999.0 183.178894 20.0 184.153793 19.0 186.662903 21.0 202.072205 25.0 220.082993 33.0 220.975296 19.0 224.023895 32.0 241.976395 241.0 318.08371 23.0 325.198914 20.0 355.035614 119.0 396.115295 164.0 442.809387 21.0 480.136414 48.0 481.562286 23.0 574.306274 28.0 599.194214 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330643 PEPMASS=486.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 293.0008 Da; putative annotation: N/A; putative formula: C13H3N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330643 SCANS=9104 59.013599 158.0 71.013702 92.0 72.992897 248.0 78.369102 52.0 84.791 50.0 85.029297 226.0 89.024399 171.0 92.062798 73.0 95.013702 66.0 101.0242 79.0 102.175003 50.0 103.003502 198.0 113.024399 797.0 131.034897 111.0 133.014297 68.0 175.025406 160.0 193.035507 999.0 196.059006 56.0 213.285904 58.0 247.625702 62.0 262.856812 56.0 266.013702 254.0 277.163605 53.0 310.004608 68.0 404.958496 57.0 424.832214 55.0 486.243408 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330644 PEPMASS=409.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330644 SCANS=9105 89.019203 55.0 89.026497 18.0 100.034599 88.0 100.042099 117.0 116.0494 378.0 142.067398 174.0 178.923798 104.0 185.111496 53.0 185.123596 132.0 229.100296 999.0 229.125702 88.0 251.080399 216.0 318.983887 70.0 328.946808 141.0 341.112701 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330645 PEPMASS=1116.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 796.4238 Da; putative annotation: N/A; putative formula: C54H56N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330645 SCANS=9106 126.091003 13.0 130.085999 46.0 161.095993 14.0 163.111603 603.0 191.106705 15.0 276.196594 68.0 320.186493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330646 PEPMASS=261.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 172.0467 Da; putative annotation: N/A; putative formula: C6H8N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330646 SCANS=9107 59.012299 26.0 64.951103 41.0 68.994301 20.0 71.012299 144.0 74.023102 24.0 78.957397 61.0 79.956001 19.0 84.044098 18.0 87.007301 21.0 88.038696 102.0 89.022797 999.0 90.0261 157.0 96.007698 20.0 96.968102 53.0 97.038902 19.0 98.023201 24.0 99.007103 98.0 103.9188 37.0 111.018204 265.0 112.021599 18.0 112.983902 59.0 115.001801 265.0 115.0495 313.0 116.033096 54.0 124.005501 347.0 126.001801 23.0 128.0336 163.0 129.0177 22.0 132.028305 83.0 141.992493 28.0 145.011795 25.0 145.059906 178.0 146.044006 252.0 147.028397 64.0 148.042007 74.0 149.045197 107.0 162.021301 17.0 173.007599 30.0 173.964706 84.0 187.070602 156.0 225.087708 21.0 231.060699 42.0 242.024307 23.0 243.061905 33.0 243.966599 27.0 260.997009 45.0 261.073303 356.0 261.1073 32.0 261.143585 36.0 261.219086 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330647 PEPMASS=475.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330647 SCANS=9108 55.018299 35.0 57.034 19.0 58.005199 34.0 59.013199 999.0 71.013298 530.0 72.992599 81.0 73.0289 76.0 75.0084 17.0 77.357903 13.0 83.013603 53.0 85.029198 195.0 87.008499 213.0 89.0242 322.0 93.034401 20.0 95.013802 35.0 99.009003 35.0 101.024498 274.0 113.024399 178.0 119.035004 110.0 133.065399 22.0 135.045502 36.0 143.034698 35.0 159.029099 25.0 161.024796 22.0 161.045593 331.0 161.058594 17.0 173.060501 23.0 179.056396 113.0 235.872101 15.0 253.180603 30.0 263.741089 17.0 415.2341 981.0 431.150208 23.0 475.142303 76.0 475.345215 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330648 PEPMASS=371.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 178.0354 Da; putative annotation: N/A; putative formula: C4H2N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330648 SCANS=9109 133.028305 201.0 134.035995 18.0 135.044006 56.0 137.023407 17.0 161.023407 21.0 177.018494 85.0 178.026398 33.0 179.034103 95.0 193.049896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330649 PEPMASS=1202.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1053.5511 Da; putative annotation: N/A; putative formula: C59H75N9O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330649 SCANS=9110 50.225201 55.0 59.012501 414.0 63.686001 64.0 71.012398 554.0 73.028198 136.0 79.769997 60.0 83.0121 104.0 85.028099 611.0 89.022903 555.0 91.8638 117.0 91.8685 71.0 99.0075 773.0 100.039001 260.0 101.023003 256.0 103.194199 67.0 112.385803 79.0 113.023201 881.0 122.027298 65.0 131.0336 999.0 149.044296 155.0 191.055405 288.0 202.071793 117.0 206.738403 80.0 491.894714 86.0 922.960571 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330650 PEPMASS=509.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 197.1025 Da; putative annotation: N/A; putative formula: C6H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B6:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330650 SCANS=9111 50.391102 17.0 56.816502 15.0 57.034599 15.0 58.654598 17.0 59.014099 25.0 60.356998 18.0 68.007103 15.0 72.993401 38.0 75.009102 16.0 78.919197 24.0 80.916603 18.0 85.029999 16.0 96.960602 23.0 109.066597 22.0 111.046303 19.0 113.025398 16.0 115.040703 18.0 116.928398 23.0 121.437698 14.0 125.873596 40.0 126.905602 23.0 127.871597 22.0 160.843201 114.0 162.840607 82.0 166.086899 21.0 225.116592 32.0 239.082794 33.0 253.099503 235.0 267.114105 129.0 268.122986 999.0 268.160095 25.0 312.112701 239.0 434.175903 48.0 466.235107 98.0 478.15979 19.0 492.201813 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330651 PEPMASS=678.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ibuprofen .beta.-D-glucuronide (delta mass: 297.1081 Da; putative annotation: N/A; putative formula: C11H25NO2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330651 SCANS=9112 57.033199 77.0 59.012501 485.0 60.7882 26.0 69.268799 27.0 71.012497 247.0 72.9916 261.0 73.027901 72.0 75.007301 93.0 75.9086 36.0 82.249802 31.0 85.028 796.0 87.0075 50.0 89.023003 156.0 95.012299 174.0 99.007401 221.0 101.023003 87.0 102.9963 35.0 103.001999 210.0 113.022903 999.0 117.017799 126.0 129.018204 96.0 131.033997 41.0 133.012894 61.0 159.116302 241.0 159.277802 34.0 175.023697 195.0 193.034393 553.0 205.123596 157.0 224.751907 41.0 381.155304 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330652 PEPMASS=352.877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ISOCITRIC ACID (delta mass: 161.8572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-SA3-CC:scan:5930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330652 SCANS=9113 72.9916 22.0 73.027702 11.0 85.027901 144.0 92.109802 16.0 101.0233 11.0 111.007401 999.0 117.017998 21.0 129.018005 87.0 135.043793 21.0 154.997406 188.0 172.992798 14.0 173.008102 358.0 179.033798 47.0 191.018906 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330653 PEPMASS=319.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Ser (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_171NEG:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330653 SCANS=9114 50.630001 38.0 51.126499 36.0 51.199699 31.0 54.682701 33.0 54.9398 40.0 55.235401 37.0 57.216999 39.0 69.0942 35.0 74.025101 133.0 81.955299 43.0 85.0411 146.0 88.758003 32.0 91.055801 98.0 91.853104 37.0 97.041298 112.0 99.056801 47.0 99.990303 33.0 104.370399 38.0 111.020798 74.0 117.253998 38.0 136.523804 42.0 142.621399 33.0 143.047195 98.0 172.078201 76.0 173.475403 68.0 177.105194 67.0 189.105103 90.0 203.084305 38.0 221.083893 47.0 221.095398 760.0 238.011795 39.0 251.091599 82.0 251.106293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330654 PEPMASS=380.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330654 SCANS=9115 71.013802 46.0 71.050102 86.0 88.040298 341.0 99.045197 40.0 101.024399 22.0 112.040604 18.0 113.024597 12.0 116.071701 26.0 129.055893 12.0 146.082306 676.0 146.089706 13.0 173.494995 16.0 173.503906 20.0 202.078796 290.0 202.095901 46.0 202.100906 35.0 202.107605 20.0 218.103394 999.0 218.114502 13.0 242.1035 29.0 260.114105 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330655 PEPMASS=601.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 426.3875 Da; putative annotation: N/A; putative formula: C30H50O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray056_MX746019_negLIPIDS_26-026:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330655 SCANS=9116 59.014 152.0 71.014198 85.0 75.008698 266.0 75.014801 62.0 85.0299 356.0 87.007301 98.0 95.013 115.0 95.016701 63.0 99.008797 230.0 113.024002 999.0 113.032204 176.0 115.004303 69.0 115.006699 75.0 117.020103 202.0 129.018906 70.0 147.029297 55.0 157.013397 233.0 163.075897 58.0 169.086502 62.0 175.009506 61.0 175.0168 124.0 175.024902 399.0 214.046295 94.0 214.0513 179.0 307.257599 76.0 307.268799 55.0 321.214203 57.0 378.855988 54.0 405.402008 54.0 429.374207 309.0 429.387787 81.0 467.310486 60.0 523.257996 58.0 524.445923 61.0 555.440002 71.0 558.458374 57.0 567.36908 111.0 568.375916 98.0 573.450928 59.0 583.237122 54.0 585.406189 57.0 587.392212 110.0 587.404785 81.0 601.245422 83.0 601.408508 134.0 601.418213 105.0 601.42688 116.0 601.438416 97.0 601.445496 91.0 601.481384 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330656 PEPMASS=571.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 404.0691 Da; putative annotation: N/A; putative formula: C19H12N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330656 SCANS=9117 81.033096 78.0 83.012398 30.0 93.033203 60.0 119.048798 73.0 123.0439 235.0 124.047203 12.0 125.023201 158.0 135.044205 12.0 149.023193 20.0 151.002106 24.0 167.033997 815.0 168.037201 56.0 179.034103 104.0 189.016006 48.0 189.054092 11.0 191.0336 13.0 273.076996 999.0 274.080505 149.0 295.058899 204.0 296.061493 26.0 313.068512 12.0 363.045685 49.0 435.129791 187.0 436.132385 53.0 457.112305 116.0 458.114502 35.0 503.115906 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330657 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 4.9605 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330657 SCANS=9118 59.012501 290.0 61.008801 56.0 61.987 91.0 71.012497 138.0 72.991699 92.0 75.007202 220.0 78.957497 245.0 79.956001 60.0 80.963699 75.0 85.008904 61.0 85.028198 82.0 87.007301 779.0 89.022903 133.0 92.926598 466.0 94.923599 316.0 96.920799 59.0 96.958702 727.0 96.968002 140.0 98.0597 163.0 99.007401 98.0 100.038902 109.0 101.023201 130.0 101.034302 56.0 111.018501 93.0 113.023003 106.0 113.034302 56.0 115.019501 56.0 116.016197 41.0 119.033897 58.0 124.006203 184.0 124.990196 63.0 129.018204 56.0 135.028595 535.0 138.969406 999.0 140.965195 48.0 145.097305 43.0 154.061096 136.0 161.025101 174.0 165.039505 93.0 170.044693 79.0 180.980103 212.0 195.050507 77.0 198.990997 681.0 203.036896 55.0 211.033096 45.0 233.047104 80.0 263.058594 48.0 295.085297 65.0 300.039703 407.0 301.042297 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330658 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 152.1204 Da; putative annotation: N/A; putative formula: C10H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330658 SCANS=9119 51.397099 63.0 52.701302 63.0 53.326698 61.0 57.0331 73.0 59.012501 999.0 71.012299 470.0 72.991699 760.0 73.028 262.0 75.007301 239.0 80.520103 62.0 85.028099 706.0 87.007202 138.0 89.023102 289.0 89.915802 73.0 95.012199 73.0 99.007103 122.0 101.022903 211.0 101.139297 76.0 103.002197 356.0 113.023102 866.0 113.095802 219.0 131.033798 126.0 141.256699 77.0 169.0849 100.0 175.039001 104.0 193.034393 231.0 226.801697 78.0 231.302902 85.0 250.0849 446.0 265.108398 487.0 345.1539 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330659 PEPMASS=860.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 699.5577 Da; putative annotation: N/A; putative formula: C39H77N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:14242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330659 SCANS=9120 69.032898 16.0 71.012299 741.0 72.991501 31.0 73.027901 184.0 75.007103 12.0 78.957497 58.0 81.032898 13.0 83.012299 64.0 85.027901 111.0 87.007103 165.0 87.043503 20.0 89.022797 999.0 95.012199 56.0 96.958099 11.0 97.027802 87.0 99.007202 41.0 99.043503 11.0 101.022697 856.0 107.032997 15.0 111.006897 21.0 113.022697 433.0 115.038101 26.0 119.033203 239.0 125.022598 81.0 129.017395 13.0 131.033096 70.0 141.016602 38.0 143.033096 333.0 149.043396 33.0 152.993896 48.0 155.032898 15.0 161.043594 383.0 179.054199 558.0 203.054306 12.0 221.064804 622.0 222.068298 13.0 223.000305 11.0 237.2202 25.0 241.010193 68.0 245.065796 30.0 254.247803 14.0 255.231094 50.0 263.075592 106.0 279.230988 66.0 280.263702 39.0 281.245392 25.0 283.262512 62.0 536.502014 38.0 698.554382 109.0 860.607178 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330660 PEPMASS=578.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 320.2319 Da; putative annotation: N/A; putative formula: C16H28N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Lip_Neg:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330660 SCANS=9121 90.079697 18.0 94.337303 16.0 103.1045 17.0 105.035004 15.0 110.559502 19.0 126.620399 17.0 144.044495 193.0 147.289093 27.0 147.297195 30.0 147.307007 68.0 147.317703 58.0 147.326996 37.0 147.335602 22.0 159.031494 50.0 163.990906 21.0 170.060104 144.0 173.405106 150.0 240.138 132.0 241.145096 23.0 242.153702 23.0 258.14859 999.0 273.13559 30.0 284.165497 21.0 291.196808 28.0 293.177795 60.0 293.210297 20.0 356.971985 18.0 456.032013 19.0 462.918304 19.0 518.291809 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330661 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330661 SCANS=9122 55.1483 72.0 57.033501 79.0 57.688702 73.0 59.012901 999.0 60.081501 70.0 62.118301 84.0 64.491302 88.0 65.181602 78.0 71.0131 566.0 75.007896 209.0 85.028999 180.0 85.320503 115.0 87.0084 122.0 87.045403 130.0 88.868301 87.0 89.0243 455.0 96.1847 80.0 97.028702 116.0 101.024498 408.0 112.984901 101.0 113.023598 191.0 151.041107 116.0 155.107803 98.0 161.044693 479.0 161.211502 92.0 184.147797 100.0 214.5672 89.0 215.036102 125.0 331.175812 129.0 341.105896 124.0 359.118896 92.0 377.217102 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330662 PEPMASS=359.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 180.0198 Da; putative annotation: N/A; putative formula: C6H13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330662 SCANS=9123 55.766998 78.0 59.0126 457.0 62.268002 71.0 71.012497 522.0 73.028198 98.0 78.957603 136.0 80.963699 109.0 85.028 187.0 87.007301 334.0 89.023102 868.0 96.007599 96.0 97.028297 93.0 98.041 71.0 99.007401 105.0 101.023102 999.0 108.044098 158.0 112.361801 74.0 113.023201 821.0 114.0187 78.0 119.033798 298.0 122.590202 77.0 128.034393 117.0 131.033798 239.0 131.043701 72.0 140.082596 123.0 143.034103 478.0 145.097198 445.0 146.045197 85.0 149.305206 85.0 152.034302 859.0 159.028198 103.0 161.044907 605.0 173.105194 86.0 174.955093 98.0 179.055298 416.0 184.072205 132.0 186.012604 107.0 191.055298 148.0 192.015396 317.0 205.052505 99.0 215.054703 140.0 225.007004 156.0 233.066193 250.0 315.203186 147.0 323.098206 905.0 341.004791 287.0 342.061401 126.0 359.014404 337.0 359.0672 400.0 359.22879 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330663 PEPMASS=431.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 250.0837 Da; putative annotation: N/A; putative formula: C13H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330663 SCANS=9124 58.005402 65.0 59.013199 404.0 69.034203 13.0 71.013397 536.0 72.992699 120.0 73.028999 174.0 83.013496 16.0 85.029198 169.0 86.000397 12.0 87.008499 141.0 87.0448 33.0 89.0242 180.0 97.029503 10.0 101.024399 580.0 103.0401 193.0 113.025101 41.0 115.040298 30.0 119.035004 81.0 125.024399 32.0 127.0401 19.0 131.034897 92.0 133.029495 18.0 143.034897 74.0 145.050598 83.0 161.024399 33.0 163.061203 999.0 205.071701 169.0 235.081802 11.0 255.846207 10.0 265.092804 84.0 307.101105 10.0 325.113586 20.0 431.145294 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330664 PEPMASS=210.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 41.0633 Da; putative annotation: N/A; putative formula: C3H7NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330664 SCANS=9125 108.044296 267.0 113.0709 137.0 122.059402 284.0 123.031303 999.0 151.048706 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330665 PEPMASS=693.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 398.1426 Da; putative annotation: N/A; putative formula: C21H18N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330665 SCANS=9126 54.0341 57.0 59.013 439.0 64.5746 60.0 67.811897 59.0 69.033798 133.0 71.0131 175.0 73.028801 105.0 83.013298 148.0 83.049698 273.0 85.0653 815.0 89.023903 186.0 89.411598 56.0 94.799301 55.0 101.024101 466.0 106.241501 59.0 112.985703 62.0 113.0242 756.0 113.060402 370.0 115.040001 202.0 119.035103 117.0 125.024101 61.0 126.630096 64.0 129.055695 249.0 131.035004 70.0 131.347305 56.0 143.034805 80.0 157.0504 209.0 161.045593 117.0 166.885406 60.0 169.013702 73.0 173.210495 60.0 189.076904 680.0 189.091797 999.0 190.095596 137.0 201.954803 64.0 229.072403 61.0 261.09671 89.0 295.134003 963.0 296.137909 139.0 328.582397 62.0 454.850403 70.0 620.559326 72.0 647.330017 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330666 PEPMASS=673.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 330.146 Da; putative annotation: N/A; putative formula: C13H23N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330666 SCANS=9127 60.583302 13.0 72.073402 13.0 73.0289 40.0 91.915001 15.0 108.202904 15.0 123.211502 15.0 132.868805 19.0 148.421906 15.0 211.076294 29.0 221.659103 17.0 223.076706 19.0 243.067001 23.0 267.103302 69.0 269.081787 102.0 271.098511 35.0 283.097809 22.0 293.118713 33.0 311.127899 77.0 329.140198 134.0 343.118988 999.0 352.261108 19.0 408.444489 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330667 PEPMASS=925.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 582.2314 Da; putative annotation: N/A; putative formula: C34H30N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H5:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330667 SCANS=9128 59.535 24.0 65.322197 29.0 65.884499 23.0 66.484497 25.0 67.508202 23.0 73.355103 27.0 76.1959 25.0 78.707603 26.0 82.2789 30.0 82.605301 27.0 120.421402 28.0 136.096405 30.0 269.081787 102.0 271.098389 45.0 343.118713 999.0 448.671814 36.0 506.600708 34.0 697.704224 35.0 726.643616 40.0 911.671326 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330668 PEPMASS=252.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 73.8474 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330668 SCANS=9129 55.0187 18.0 58.989498 12.0 59.013699 492.0 59.036999 12.0 71.013901 344.0 72.993202 10.0 73.029602 61.0 83.013901 34.0 85.029602 61.0 87.008904 42.0 89.024597 461.0 91.040199 16.0 95.014 29.0 97.029602 12.0 99.008797 19.0 100.970001 12.0 101.024498 565.0 102.956902 47.0 113.024597 235.0 116.928703 365.0 116.972504 12.0 119.035103 163.0 125.024696 17.0 131.035202 27.0 143.035202 57.0 149.045898 18.0 157.123703 53.0 161.045898 240.0 179.056503 85.0 184.916 22.0 193.037399 26.0 252.876801 11.0 253.093201 999.0 253.300598 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330669 PEPMASS=700.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 359.6098 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330669 SCANS=9130 57.387199 100.0 59.014198 239.0 71.014 121.0 87.333298 88.0 87.967102 100.0 89.024696 480.0 101.025002 109.0 112.3992 121.0 113.024696 125.0 119.035202 146.0 120.480698 85.0 127.185303 106.0 139.3461 98.0 153.767807 106.0 171.481094 94.0 179.057205 267.0 184.004303 113.0 222.976303 120.0 251.863297 101.0 280.078796 96.0 341.111298 999.0 417.052795 342.0 418.055115 826.0 419.052704 209.0 489.044098 109.0 520.854187 104.0 700.157471 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330670 PEPMASS=755.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 90.0013 Da; putative annotation: N/A; putative formula: C6H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:3397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330670 SCANS=9131 60.993099 14.0 78.959999 47.0 88.988197 151.0 96.969597 31.0 127.053497 14.0 176.934998 12.0 179.056107 52.0 341.111115 75.0 383.122406 109.0 443.131012 19.0 443.141907 47.0 485.154999 20.0 503.158203 27.0 657.273804 15.0 665.217712 555.0 666.221375 35.0 666.24823 23.0 687.2052 47.0 697.75531 16.0 705.757385 16.0 706.248108 177.0 716.636292 24.0 745.845093 25.0 745.887329 25.0 746.736328 16.0 754.770874 16.0 754.9599 74.0 755.218079 999.0 755.254822 444.0 755.327881 62.0 755.383911 41.0 755.627808 41.0 755.646118 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330671 PEPMASS=419.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 142.0973 Da; putative annotation: N/A; putative formula: C4H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330671 SCANS=9132 59.0126 30.0 60.991798 87.0 78.957703 216.0 79.9561 159.0 80.963799 136.0 94.979202 27.0 96.958702 96.0 96.968399 32.0 107.048897 65.0 111.0802 29.0 121.028099 545.0 127.111504 502.0 127.116501 28.0 128.114899 29.0 134.035904 999.0 135.039307 72.0 135.044296 27.0 138.054794 72.0 141.090897 58.0 147.007401 93.0 158.923904 94.0 159.892502 40.0 165.017807 33.0 205.1586 67.0 215.886597 65.0 233.153595 128.0 238.890396 88.0 249.088501 35.0 277.125702 35.0 277.143188 795.0 278.146912 97.0 287.166992 68.0 336.219604 64.0 348.219788 34.0 350.2341 32.0 352.868805 85.0 354.864288 41.0 357.313995 31.0 370.866913 28.0 383.293793 41.0 401.304596 49.0 401.846802 78.0 418.298187 37.0 418.758789 51.0 418.840088 63.0 419.190308 36.0 419.22049 87.0 419.249115 114.0 419.28241 26.0 419.31311 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330672 PEPMASS=725.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 534.1027 Da; putative annotation: N/A; putative formula: C18H26N6O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-SA3-CC:scan:5789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330672 SCANS=9133 72.991501 27.0 85.023102 11.0 85.028 162.0 92.107399 13.0 111.007401 999.0 117.017799 11.0 129.017899 76.0 135.044098 22.0 154.997498 204.0 173.008102 629.0 173.023605 13.0 179.033798 56.0 191.018906 423.0 209.029907 101.0 543.205383 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330673 PEPMASS=349.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 186.0899 Da; putative annotation: N/A; putative formula: C10H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330673 SCANS=9134 58.989601 45.0 59.013699 999.0 59.037201 40.0 71.013901 391.0 72.993103 92.0 73.029503 109.0 78.959099 81.0 79.939697 47.0 80.965202 100.0 83.0504 199.0 85.029503 105.0 89.024597 554.0 96.960197 93.0 99.925697 36.0 101.024597 200.0 103.040298 96.0 103.920303 100.0 110.024803 46.0 112.228897 36.0 116.928596 122.0 119.035202 76.0 123.081703 510.0 127.040398 205.0 128.035599 166.0 129.039093 37.0 141.0923 202.0 145.050705 41.0 154.051102 65.0 161.843399 41.0 163.0616 82.0 167.071899 136.0 183.970306 45.0 185.082108 217.0 186.173599 36.0 217.931503 82.0 219.077698 64.0 220.080994 137.0 237.123199 35.0 263.101288 68.0 281.112091 617.0 283.088989 117.0 301.099091 64.0 303.095398 116.0 303.145386 55.0 313.049896 353.0 331.112915 40.0 349.026306 119.0 349.123901 119.0 349.150513 845.0 349.188507 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330674 PEPMASS=519.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(3R,3'R,4R,6'S,7R)-4,7-Diacetyloxy-5-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-3'-yl] acetate (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330674 SCANS=9135 113.221703 45.0 165.065399 25.0 177.017593 71.0 202.064407 42.0 219.031906 62.0 237.043198 32.0 244.057205 40.0 249.999405 30.0 278.041992 21.0 387.370087 26.0 391.108795 85.0 451.126495 999.0 472.220795 34.0 476.117493 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330675 PEPMASS=505.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.4711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000788:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330675 SCANS=9136 51.113701 13.0 51.984402 13.0 59.012501 548.0 71.012497 52.0 87.007599 15.0 89.023003 176.0 92.926903 27.0 94.923798 484.0 94.926903 17.0 97.719299 66.0 101.023201 48.0 107.416603 13.0 110.390404 14.0 113.023499 45.0 116.9711 188.0 118.968498 120.0 119.033699 88.0 131.329498 13.0 141.016296 14.0 143.034302 44.0 161.045197 53.0 176.927597 76.0 177.052704 13.0 177.091797 53.0 179.056 251.0 213.035797 23.0 221.084396 29.0 221.103104 22.0 227.201294 15.0 235.1017 29.0 242.175797 88.0 255.232407 25.0 258.930695 111.0 277.216614 27.0 279.232697 52.0 281.248596 486.0 299.105713 59.0 341.109009 999.0 341.204498 37.0 341.222412 87.0 342.112 29.0 363.092102 114.0 363.535187 14.0 423.114899 17.0 434.165588 15.0 445.369904 76.0 469.283508 14.0 505.337585 16.0 505.396912 14.0 505.499298 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330676 PEPMASS=273.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 80.1295 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330676 SCANS=9137 59.013 51.0 79.956497 16.0 85.028801 73.0 96.959503 38.0 134.036804 64.0 149.060394 91.0 158.978104 17.0 169.123093 45.0 178.026901 143.0 193.050507 999.0 229.0177 10.0 273.008209 163.0 273.171814 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330677 PEPMASS=708.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 365.3293 Da; putative annotation: N/A; putative formula: C23H43NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330677 SCANS=9138 53.82 69.0 59.012402 823.0 61.986698 379.0 64.734596 81.0 70.805099 74.0 70.823601 75.0 71.012199 409.0 73.005501 70.0 85.608803 76.0 89.023003 999.0 90.443497 80.0 101.022797 594.0 112.9841 131.0 113.022797 345.0 117.057899 112.0 119.033798 486.0 125.095802 240.0 127.263199 72.0 128.420395 80.0 137.432495 73.0 171.101395 104.0 179.054993 102.0 281.284607 127.0 327.290405 114.0 382.333588 634.0 400.484985 111.0 482.387512 111.0 662.446411 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330678 PEPMASS=411.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 236.0685 Da; putative annotation: N/A; putative formula: C12H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330678 SCANS=9139 57.0331 134.0 59.012402 563.0 71.012398 408.0 75.007202 272.0 78.217003 116.0 85.028099 999.0 87.007599 227.0 88.1082 114.0 89.023102 209.0 95.012398 213.0 95.911499 150.0 99.007301 224.0 113.022797 905.0 134.698898 133.0 143.400696 135.0 150.933304 144.0 158.295898 152.0 176.046997 666.0 191.070496 831.0 201.763596 130.0 219.313293 141.0 225.727493 127.0 235.039993 145.0 235.059906 687.0 235.096802 319.0 254.764694 144.0 264.965302 158.0 331.117493 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330679 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:4198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330679 SCANS=9140 57.033298 193.0 59.012402 567.0 62.060101 117.0 71.012497 616.0 75.007301 291.0 85.028 999.0 87.007401 365.0 89.022903 212.0 95.012299 236.0 98.643501 115.0 99.007301 440.0 113.023003 954.0 117.017899 213.0 120.313797 140.0 127.038902 392.0 134.036301 335.0 149.059601 900.0 160.905396 123.0 174.843597 141.0 189.752304 132.0 233.082199 735.0 277.108887 273.0 360.596405 156.0 402.212311 172.0 418.381989 153.0 453.138885 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330680 PEPMASS=397.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 222.1624 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:7483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330680 SCANS=9141 57.033298 126.0 59.0126 475.0 64.772697 105.0 71.012398 358.0 72.991699 171.0 74.443298 114.0 75.007401 680.0 79.296402 94.0 82.163399 108.0 85.028099 999.0 91.803299 132.0 95.012703 137.0 99.007401 204.0 113.023102 739.0 114.8675 111.0 195.868805 109.0 220.800095 121.0 221.154999 512.0 223.415207 120.0 260.071991 100.0 260.100006 120.0 311.601593 130.0 341.86319 105.0 345.770111 130.0 397.220001 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330681 PEPMASS=857.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 262.2325 Da; putative annotation: N/A; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd_20211214122206:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330681 SCANS=9142 78.959198 999.0 96.966301 12.0 96.969704 146.0 152.996002 201.0 194.900803 14.0 196.895096 24.0 223.001602 61.0 241.012207 198.0 259.023285 14.0 277.217712 56.0 279.233307 350.0 280.236511 12.0 281.249298 70.0 303.212189 26.0 303.234192 35.0 415.227112 17.0 857.516418 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330682 PEPMASS=399.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 248.0891 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330682 SCANS=9143 57.033298 41.0 59.012501 195.0 69.921799 35.0 69.925201 119.0 71.012497 999.0 73.028099 148.0 75.0075 77.0 83.012299 31.0 85.028198 191.0 87.007202 82.0 89.023201 41.0 96.776299 33.0 96.782097 35.0 97.027802 29.0 101.023201 172.0 113.023102 249.0 129.017593 41.0 131.0336 158.0 151.059799 288.0 153.398193 28.0 187.060104 34.0 245.682999 28.0 265.09259 283.0 287.058594 35.0 356.467896 37.0 399.111511 70.0 399.154205 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330683 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 194.0939 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_12:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330683 SCANS=9144 59.012699 456.0 71.012703 143.0 73.0261 12.0 73.028397 203.0 85.028397 116.0 89.0233 50.0 97.028503 63.0 101.023399 280.0 103.039101 51.0 113.0233 46.0 115.039101 55.0 127.039101 22.0 131.033905 65.0 134.046204 17.0 135.049103 12.0 143.033798 11.0 145.049698 20.0 161.044495 46.0 162.924698 15.0 163.060303 999.0 163.192596 11.0 274.88089 32.0 279.123688 11.0 283.082397 13.0 297.134186 613.0 321.078888 11.0 339.089813 48.0 356.829315 17.0 356.86261 24.0 357.15741 67.0 357.264313 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330684 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B4:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330684 SCANS=9145 51.504902 147.0 56.3269 149.0 59.013199 793.0 67.283699 169.0 72.992699 262.0 73.029198 237.0 85.029404 192.0 99.008598 999.0 100.045197 206.0 111.045998 245.0 139.077103 513.0 175.098495 313.0 183.0672 693.0 190.386703 196.0 199.379898 185.0 201.077805 267.0 213.113602 387.0 229.109604 194.0 275.115387 583.0 275.151611 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330685 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 24.9947 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0173_2:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330685 SCANS=9146 61.987099 76.0 72.007797 29.0 87.924103 17.0 98.905602 23.0 103.918999 30.0 109.039597 19.0 119.937798 17.0 147.044006 169.0 149.026993 10.0 163.927994 28.0 164.070801 999.0 165.074295 69.0 178.943405 30.0 186.997803 11.0 206.938599 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330686 PEPMASS=291.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01062 Harmine (delta mass: 79.9489 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6570:scan:6331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330686 SCANS=9147 79.957199 184.0 80.964996 18.0 94.980904 13.0 96.959999 15.0 181.0327 18.0 196.056305 383.0 203.086304 28.0 203.108093 13.0 203.144104 32.0 211.079803 999.0 229.123199 12.0 229.159698 18.0 247.076202 11.0 247.097595 34.0 247.115799 16.0 247.134094 54.0 247.170303 39.0 248.014999 47.0 291.036896 281.0 291.069885 73.0 291.087799 14.0 291.106995 21.0 291.126404 80.0 291.160309 163.0 291.179901 11.0 291.195312 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330687 PEPMASS=608.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 244.0707 Da; putative annotation: N/A; putative formula: C10H8N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D41_NEG:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330687 SCANS=9148 56.069302 13.0 66.295502 15.0 93.034103 289.0 94.144203 15.0 109.438103 13.0 114.037697 79.0 120.044899 25.0 123.044502 26.0 129.012207 268.0 132.020905 30.0 133.028702 111.0 145.643005 13.0 146.060104 13.0 148.039795 24.0 148.767593 14.0 148.777206 15.0 148.798599 21.0 148.809799 13.0 149.022293 104.0 152.082108 41.0 153.014999 17.0 158.0271 27.0 163.021393 26.0 180.076797 32.0 189.066193 31.0 190.6436 13.0 191.275497 13.0 192.076996 231.0 200.057999 55.0 205.061096 32.0 206.016098 15.0 206.027206 423.0 223.053604 628.0 231.064102 16.0 243.112793 196.0 249.018906 25.0 249.032898 325.0 259.10791 22.0 286.118591 999.0 290.077209 20.0 303.0802 38.0 320.106415 157.0 330.108093 227.0 350.19281 15.0 364.095795 972.0 400.604889 14.0 416.854187 14.0 436.44281 13.0 500.850006 14.0 524.874329 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330688 PEPMASS=616.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 437.3495 Da; putative annotation: N/A; putative formula: C26H47NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098447_n:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330688 SCANS=9149 51.128899 75.0 57.486 87.0 59.010201 95.0 59.012501 999.0 71.012398 747.0 74.707901 92.0 81.032997 119.0 85.781799 97.0 89.023003 575.0 93.033096 137.0 94.739098 96.0 101.023201 712.0 104.876297 88.0 113.023201 429.0 119.033997 513.0 178.557297 90.0 217.682404 101.0 241.458405 92.0 246.806595 113.0 253.255707 132.0 271.790314 93.0 296.666504 116.0 298.276794 189.0 299.260712 149.0 303.463104 104.0 348.757385 113.0 418.338715 112.0 429.436707 96.0 436.343292 226.0 450.838898 116.0 470.783905 90.0 531.608093 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330689 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)methyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330689 SCANS=9150 55.017502 25.0 57.033001 53.0 59.009602 38.0 59.012299 461.0 66.5355 22.0 71.012299 928.0 72.991203 26.0 73.024597 25.0 73.028 279.0 75.007103 86.0 83.012199 104.0 83.048401 22.0 85.028 344.0 87.006897 42.0 87.043602 27.0 89.023003 499.0 90.844002 21.0 95.012199 69.0 97.028099 49.0 99.007401 167.0 99.0438 25.0 99.079903 24.0 101.023003 999.0 106.417999 23.0 113.023003 481.0 115.038498 36.0 119.033203 69.0 119.047699 23.0 125.023102 129.0 129.018097 24.0 131.033707 108.0 139.075302 27.0 143.0336 52.0 145.0858 332.0 149.044495 81.0 159.028793 90.0 161.044403 514.0 168.005707 37.0 176.162292 24.0 197.044693 62.0 209.154205 116.0 211.060699 44.0 233.066193 27.0 362.587311 28.0 371.207794 980.0 417.098114 27.0 470.762909 25.0 503.143707 41.0 503.170898 28.0 503.249908 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330690 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 178.0265 Da; putative annotation: N/A; putative formula: C9H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330690 SCANS=9151 57.129299 11.0 65.002701 23.0 71.013702 11.0 78.798103 10.0 79.981598 10.0 83.013496 192.0 93.0345 188.0 95.013802 13.0 101.231697 12.0 119.050201 15.0 121.029503 26.0 124.016602 128.0 137.0242 17.0 137.060394 13.0 138.032104 45.0 139.040405 82.0 149.996399 20.0 150.032196 15.0 151.004303 11.0 152.011398 161.0 163.040802 13.0 164.047699 46.0 165.019196 72.0 166.0271 521.0 177.019302 29.0 178.027298 33.0 179.0354 32.0 179.071396 23.0 181.050705 856.0 189.055298 18.0 193.050201 113.0 197.082596 21.0 198.017395 31.0 209.044998 17.0 226.064102 27.0 242.457901 11.0 254.0578 26.0 287.092499 999.0 315.087311 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330691 PEPMASS=641.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 180.0433 Da; putative annotation: Syringic acid; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330691 SCANS=9152 59.012501 72.0 71.012398 48.0 73.028 13.0 83.048698 11.0 85.028099 15.0 87.007004 11.0 87.043503 10.0 101.023003 20.0 111.0075 13.0 113.023102 29.0 114.426201 11.0 121.028198 54.0 121.064499 16.0 123.283798 10.0 124.489899 11.0 125.096001 18.0 136.987198 11.0 138.031204 44.0 139.002396 11.0 145.0858 21.0 149.060196 14.0 153.054703 171.0 169.085907 57.0 177.091003 14.0 181.013596 28.0 182.021301 74.0 183.029495 57.0 188.100601 11.0 196.036697 16.0 197.044907 796.0 281.067993 13.0 299.165588 999.0 326.064514 82.0 341.088104 722.0 414.770996 14.0 641.264893 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330692 PEPMASS=727.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 534.1447 Da; putative annotation: (2E,2'E)-3,3'-[[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]bis[oxy(3-methoxy-4,1-phenylene)]]bis-2-Propenoic acid; putative formula: C29H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330692 SCANS=9153 133.028198 43.0 134.036194 10.0 135.0439 81.0 137.0233 18.0 161.0233 112.0 177.018295 16.0 178.026199 15.0 179.033997 138.0 193.049805 999.0 194.053101 32.0 339.05069 63.0 355.103302 22.0 373.092102 24.0 533.108887 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330693 PEPMASS=383.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 208.0581 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330693 SCANS=9154 55.017601 91.0 57.033199 150.0 57.446899 31.0 59.012501 549.0 67.0177 52.0 68.997002 60.0 69.033096 35.0 71.012497 553.0 71.526299 41.0 72.991798 572.0 73.028198 433.0 75.007301 306.0 77.079102 31.0 79.956001 42.0 80.963898 93.0 83.012497 118.0 84.351303 31.0 85.028198 964.0 87.007401 611.0 89.023201 64.0 95.012398 182.0 96.9683 44.0 99.007401 121.0 101.023201 202.0 108.432602 42.0 111.007401 76.0 113.016502 23.0 113.022903 999.0 115.002403 84.0 129.017899 267.0 131.033707 423.0 131.619797 30.0 144.547699 33.0 157.012802 222.0 161.045105 50.0 175.023697 389.0 221.065903 78.0 234.189606 35.0 283.606293 38.0 383.027405 39.0 383.07901 110.0 383.119904 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330694 PEPMASS=770.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 82.0013 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_90.POOL.5:scan:2033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330694 SCANS=9155 140.012497 14.0 196.041 13.0 227.202393 72.0 252.413498 10.0 253.215897 786.0 255.232697 393.0 279.229309 24.0 279.243408 15.0 280.236115 19.0 281.249115 208.0 282.250885 21.0 283.259186 31.0 327.23111 10.0 351.291504 26.0 403.255096 11.0 424.245209 14.0 434.271698 11.0 450.253906 10.0 452.279602 64.0 460.270294 18.0 478.2883 16.0 683.502625 17.0 688.48877 999.0 702.516907 16.0 770.490112 114.0 770.529724 123.0 770.570312 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330695 PEPMASS=597.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 434.2521 Da; putative annotation: N/A; putative formula: C22H42O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330695 SCANS=9156 58.0047 49.0 59.012501 529.0 67.537903 56.0 68.607597 10.0 71.012497 171.0 72.991699 38.0 73.028099 83.0 85.028099 74.0 87.007202 11.0 89.023003 372.0 101.023102 188.0 103.038696 332.0 119.033699 165.0 127.038803 47.0 143.592499 12.0 145.0495 94.0 163.060196 999.0 179.055496 136.0 225.163498 23.0 225.185501 398.0 387.238403 168.0 405.247101 14.0 551.305725 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330696 PEPMASS=1397.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-(.beta.-D-Glucopyranosyloxy)-2,6-bis(3-methylbut-2-en-1-yl)phenyl)(hydroxy)acetic acid (delta mass: 932.4475 Da; putative annotation: N/A; putative formula: C52H69O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330696 SCANS=9157 85.026703 11.0 89.0233 39.0 101.025497 46.0 113.024002 58.0 119.034103 41.0 241.157394 19.0 259.169891 117.0 285.1521 151.0 421.223785 10.0 463.200714 31.0 465.211609 999.0 466.216187 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330697 PEPMASS=431.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 262.1337 Da; putative annotation: N/A; putative formula: C12H23O4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P29:scan:34148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330697 SCANS=9158 121.028 76.0 130.884506 83.0 151.0392 999.0 211.1297 469.0 279.233002 522.0 353.170197 76.0 355.069 552.0 355.137909 371.0 355.158813 704.0 356.150696 174.0 385.143311 265.0 385.1745 568.0 385.1745 575.0 385.177612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330698 PEPMASS=237.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU237162 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:4714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330698 SCANS=9159 91.017502 15.0 92.025398 49.0 93.033302 15.0 95.012497 103.0 108.020302 98.0 121.028099 80.0 123.007202 36.0 136.015198 220.0 149.022903 38.0 151.038696 225.0 163.074905 21.0 164.046707 34.0 179.033798 44.0 179.070206 29.0 196.036407 14.0 219.101898 81.0 235.097107 322.0 237.073807 14.0 237.112701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330699 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 143.9724 Da; putative annotation: N/A; putative formula: C3HN2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330699 SCANS=9160 52.516201 37.0 59.012798 535.0 59.262501 39.0 68.462799 41.0 69.749802 37.0 71.012802 396.0 73.0289 45.0 78.958 563.0 85.028503 130.0 87.007698 265.0 89.023399 701.0 96.968597 421.0 101.0233 378.0 102.932297 62.0 106.9272 173.0 111.019302 61.0 113.023399 374.0 117.145798 46.0 119.033997 222.0 125.023598 121.0 129.018402 54.0 131.033798 122.0 138.978897 61.0 141.018097 53.0 143.034302 215.0 146.960495 161.0 150.980103 65.0 159.029099 93.0 161.045105 250.0 170.326401 36.0 174.955597 557.0 179.055893 160.0 191.055801 110.0 192.989395 68.0 198.300903 43.0 211.001801 109.0 282.709503 45.0 323.032196 214.0 323.097595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330700 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 426.2254 Da; putative annotation: N/A; putative formula: C22H34O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330700 SCANS=9161 59.013199 592.0 71.013298 845.0 73.028999 292.0 83.013496 83.0 85.026901 58.0 85.029099 335.0 87.0084 69.0 89.0215 98.0 89.024101 909.0 91.9142 115.0 92.831596 55.0 95.013802 56.0 99.008698 169.0 101.0243 999.0 112.985497 60.0 113.024498 486.0 119.035004 135.0 119.050201 75.0 125.024399 149.0 131.034897 974.0 131.039398 73.0 143.035004 77.0 149.045593 290.0 151.627701 56.0 159.029602 93.0 161.045593 542.0 163.040298 178.0 169.013901 104.0 174.956406 92.0 187.097198 58.0 191.056198 205.0 227.033997 62.0 252.553604 53.0 255.030304 146.0 284.032715 266.0 285.040802 259.0 300.999115 74.0 304.914307 90.0 323.172485 56.0 350.198212 58.0 355.643188 54.0 367.051788 55.0 397.222412 405.0 398.225189 61.0 399.238403 347.0 446.763611 61.0 455.281586 55.0 471.348297 64.0 529.265015 135.0 567.201477 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330701 PEPMASS=433.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 254.0213 Da; putative annotation: N/A; putative formula: C14H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:8914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330701 SCANS=9162 58.206402 40.0 58.3685 37.0 59.013199 202.0 61.987801 999.0 63.085098 34.0 66.352097 36.0 70.826698 45.0 71.013298 177.0 71.657303 35.0 72.575302 38.0 89.024101 552.0 91.913399 70.0 92.205299 38.0 101.0242 126.0 101.9907 37.0 106.2584 36.0 109.652298 40.0 113.024399 121.0 114.106598 39.0 117.810204 38.0 119.035004 132.0 123.008499 35.0 124.478203 41.0 125.024399 96.0 129.991699 40.0 143.034805 61.0 151.004105 51.0 154.671707 40.0 157.020294 40.0 161.045502 83.0 161.303802 48.0 167.034805 46.0 168.830902 39.0 169.014206 138.0 178.998199 49.0 179.056 227.0 213.242203 41.0 216.811707 43.0 227.071304 200.0 255.029495 98.0 271.024506 133.0 295.127808 47.0 299.991089 144.0 300.027313 904.0 300.998596 315.0 301.034698 603.0 302.03891 74.0 309.250214 55.0 433.042114 130.0 433.077301 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330702 PEPMASS=437.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 258.1831 Da; putative annotation: N/A; putative formula: C14H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:9605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330702 SCANS=9163 59.0131 632.0 62.182598 196.0 62.8759 198.0 63.912498 213.0 64.211098 235.0 71.013298 890.0 73.0289 464.0 74.322502 202.0 74.5186 194.0 77.398804 228.0 78.0578 274.0 80.239601 213.0 85.029099 467.0 89.024101 591.0 99.008499 268.0 101.024101 638.0 113.0242 407.0 113.060699 287.0 119.034698 342.0 132.099396 233.0 134.165497 267.0 161.045303 435.0 209.349792 232.0 239.628494 275.0 300.998993 489.0 307.10321 394.0 381.399994 252.0 391.233704 999.0 430.302612 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330703 PEPMASS=553.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 378.2024 Da; putative annotation: N/A; putative formula: C18H30N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_10:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330703 SCANS=9164 57.0331 35.0 57.305599 25.0 59.012299 280.0 71.012199 188.0 72.589996 31.0 75.007202 109.0 85.027802 488.0 87.007103 64.0 89.023201 46.0 95.012398 150.0 96.757698 26.0 99.007103 210.0 103.002197 39.0 113.022797 999.0 115.002296 32.0 117.0177 109.0 129.017197 40.0 167.033203 41.0 175.023407 273.0 180.627106 26.0 182.057602 31.0 200.021301 65.0 313.143402 128.0 330.152313 27.0 345.169495 351.0 362.1716 50.0 376.187805 41.0 377.196686 173.0 553.228027 270.0 553.320618 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330704 PEPMASS=393.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 134.0929 Da; putative annotation: N/A; putative formula: C2H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330704 SCANS=9165 64.754501 11.0 78.958 154.0 96.959099 92.0 96.9683 51.0 102.018303 12.0 115.002602 11.0 128.034393 79.0 133.013107 27.0 146.044601 16.0 167.045502 31.0 213.0504 10.0 231.061493 43.0 259.022491 999.0 303.083588 41.0 392.290894 42.0 393.076904 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330705 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 86.0008 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:8100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330705 SCANS=9166 55.017799 17.0 57.033699 20.0 59.012798 279.0 71.012802 173.0 73.028397 57.0 85.028503 273.0 89.023399 87.0 97.028503 36.0 101.0233 109.0 103.039101 28.0 109.028297 10.0 113.023399 62.0 115.039101 48.0 131.033905 20.0 145.049606 13.0 163.060394 999.0 248.973297 14.0 249.040405 24.0 249.075897 39.0 249.134003 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330706 PEPMASS=475.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 296.2352 Da; putative annotation: N/A; putative formula: C18H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:4084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330706 SCANS=9167 51.380501 11.0 52.2272 12.0 52.8102 53.0 57.379601 12.0 59.013901 229.0 70.490601 12.0 71.013802 108.0 78.959099 14.0 85.029297 24.0 89.024399 129.0 101.024498 152.0 113.024803 59.0 119.034897 78.0 147.444595 11.0 148.833496 11.0 152.996307 51.0 255.840195 13.0 295.227905 324.0 313.23819 179.0 458.865387 15.0 475.201202 21.0 475.290894 999.0 475.380188 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330707 PEPMASS=1601.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 986.3403 Da; putative annotation: N/A; putative formula: C53H62O12S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_RG4_01_8390:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330707 SCANS=9168 101.0224 30.0 119.049301 140.0 145.028793 20.0 149.048996 14.0 161.045197 17.0 163.039597 918.0 164.041901 41.0 179.054993 77.0 185.023193 11.0 185.060104 12.0 213.054993 48.0 214.076797 10.0 227.062302 17.0 229.048706 16.0 239.034698 25.0 245.083206 52.0 271.059387 65.0 289.072388 65.0 325.089294 16.0 347.131409 13.0 453.119995 15.0 615.173096 999.0 616.177185 283.0 617.176819 30.0 777.226318 21.0 821.198303 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330708 PEPMASS=549.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 388.2101 Da; putative annotation: N/A; putative formula: C19H32O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B2_swab_blank_swab_blank:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330708 SCANS=9169 55.018398 25.0 57.034 30.0 59.013302 245.0 71.013199 419.0 72.992401 12.0 73.029297 152.0 75.008301 13.0 83.013603 59.0 85.028999 199.0 87.008202 16.0 89.0243 138.0 95.013603 30.0 97.029404 19.0 99.008499 72.0 101.024498 436.0 113.024803 232.0 119.035004 32.0 123.008301 11.0 125.0243 24.0 129.019897 12.0 131.035202 89.0 137.024902 11.0 138.033096 11.0 143.034897 34.0 149.046204 19.0 159.030197 48.0 161.024994 12.0 161.046295 211.0 175.097198 26.0 209.155899 54.0 371.208496 999.0 503.119293 11.0 503.248505 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330709 PEPMASS=1028.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 687.2702 Da; putative annotation: N/A; putative formula: C40H41N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330709 SCANS=9170 73.025002 17.0 89.023201 13.0 97.025398 10.0 101.022102 59.0 143.030701 62.0 161.044693 999.0 179.055206 316.0 263.077301 109.0 281.082214 42.0 341.112793 562.0 342.107697 13.0 343.122192 13.0 401.1297 49.0 623.217285 13.0 683.232727 37.0 684.239624 11.0 685.232605 14.0 686.244629 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330710 PEPMASS=293.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 140.1589 Da; putative annotation: N/A; putative formula: C10H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330710 SCANS=9171 40.999599 33.0 63.0186 14.0 64.8424 14.0 65.0383 677.0 67.014999 468.0 91.016098 747.0 96.957199 282.0 109.025398 999.0 135.007004 264.0 153.017395 52.0 220.144806 24.0 221.144699 75.0 236.098495 26.0 293.1763 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330711 PEPMASS=246.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_83NEG:scan:2383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330711 SCANS=9172 61.988701 38.0 79.957901 292.0 80.965797 16.0 121.030502 162.0 151.065094 999.0 166.088699 603.0 173.472794 26.0 199.903198 45.0 245.896805 43.0 246.046494 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330712 PEPMASS=520.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 275.1371 Da; putative annotation: N/A; putative formula: C12H21NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330712 SCANS=9173 59.012402 25.0 71.012398 22.0 82.028397 24.0 89.023003 12.0 91.7994 19.0 101.023003 22.0 112.039101 18.0 113.023201 15.0 113.034401 12.0 116.070396 509.0 116.079002 13.0 117.073799 27.0 127.050003 91.0 127.086502 13.0 128.034103 999.0 129.037506 21.0 129.102005 40.0 130.061295 12.0 130.086304 72.0 134.035995 15.0 135.043701 13.0 142.049393 16.0 153.065994 14.0 153.1026 12.0 154.086304 14.0 157.133194 56.0 161.023102 20.0 165.102402 19.0 166.086197 73.0 175.039093 27.0 179.034393 13.0 180.101898 15.0 183.1129 303.0 184.116196 23.0 185.091995 14.0 193.050598 27.0 197.045105 39.0 197.128998 45.0 201.123505 14.0 209.093002 13.0 227.103104 529.0 239.055893 27.0 240.134201 68.0 241.118103 103.0 242.186295 15.0 270.218201 13.0 296.197388 14.0 340.1875 51.0 358.194611 42.0 430.219513 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330713 PEPMASS=323.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 148.023 Da; putative annotation: N/A; putative formula: C2H4N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330713 SCANS=9174 57.033199 45.0 59.012402 186.0 71.012398 69.0 72.901001 11.0 72.991402 16.0 74.9627 12.0 75.007202 92.0 85.027901 344.0 87.007103 35.0 89.022697 25.0 95.012199 150.0 99.007103 137.0 103.002098 63.0 110.939301 430.0 113.022697 999.0 114.026299 21.0 115.001999 30.0 117.017502 63.0 129.017502 40.0 157.012604 32.0 175.022995 255.0 221.866898 16.0 286.971191 205.0 322.947906 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330714 PEPMASS=548.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.2497 Da; putative annotation: N/A; putative formula: C24H35NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330714 SCANS=9175 56.4688 186.0 59.012199 806.0 71.012299 997.0 73.028099 339.0 85.028198 365.0 89.022903 797.0 101.022903 999.0 112.9842 365.0 113.023102 375.0 119.0336 312.0 161.044907 952.0 179.0569 248.0 179.260406 218.0 254.189194 210.0 305.964294 265.0 322.241089 270.0 336.508301 278.0 354.912292 243.0 380.119812 251.0 403.599091 292.0 471.171112 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330715 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 198.0301 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097066_n:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330715 SCANS=9176 57.974201 64.0 59.012299 272.0 61.9869 551.0 71.012398 219.0 73.028 91.0 78.957703 257.0 85.028099 71.0 87.007103 73.0 89.022903 506.0 91.900101 50.0 92.926399 217.0 96.959 55.0 96.968102 327.0 97.028198 83.0 98.569298 42.0 101.023003 467.0 113.023003 308.0 118.5933 39.0 119.033501 189.0 119.945297 87.0 125.022903 51.0 126.903603 121.0 135.919296 73.0 143.033905 92.0 146.9646 337.0 154.926895 48.0 161.044403 314.0 164.178299 46.0 167.020004 999.0 179.055206 810.0 181.946899 167.0 221.065994 258.0 325.520203 52.0 341.108795 232.0 383.120087 807.0 402.611206 55.0 428.731598 63.0 539.138794 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330716 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 44.0359 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020211_20:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330716 SCANS=9177 71.037804 42.0 97.054298 20.0 107.141197 17.0 109.082802 14.0 115.104897 25.0 122.989899 43.0 125.093201 52.0 141.041595 78.0 151.0215 209.0 167.051498 17.0 168.035797 12.0 169.0336 999.0 177.0858 14.0 185.074097 11.0 213.006699 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330717 PEPMASS=315.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 119.9491 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_D3_690:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330717 SCANS=9178 50.653702 21.0 59.012901 33.0 59.672901 23.0 63.0028 22.0 65.316803 25.0 71.012802 39.0 72.992599 25.0 75.008102 254.0 75.074501 24.0 75.254898 27.0 85.029297 32.0 96.959702 429.0 99.008301 62.0 129.019302 187.0 179.349792 25.0 195.050797 999.0 301.79129 35.0 315.000885 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330718 PEPMASS=430.867 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 89.7577 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096951_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330718 SCANS=9179 59.012402 117.0 69.818298 16.0 71.012199 87.0 78.957397 69.0 87.007103 28.0 88.002502 32.0 89.022903 999.0 96.958504 70.0 101.023003 93.0 105.017899 24.0 105.320602 20.0 113.022903 57.0 119.033798 106.0 143.033798 19.0 149.045105 21.0 172.520599 20.0 174.955902 21.0 179.054794 89.0 182.545898 23.0 222.445206 20.0 239.008102 21.0 248.902405 26.0 250.922104 52.0 260.883911 20.0 266.901215 112.0 278.914215 119.0 294.893005 204.0 316.882812 26.0 318.91861 44.0 334.895111 45.0 341.108795 217.0 378.600006 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330719 PEPMASS=709.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 516.1783 Da; putative annotation: N/A; putative formula: C30H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330719 SCANS=9180 117.034698 35.0 133.029602 13.0 134.037399 866.0 137.024506 41.0 139.0401 13.0 147.917206 12.0 149.060898 149.0 178.027206 353.0 193.050598 999.0 202.078796 144.0 291.065887 12.0 441.134308 16.0 456.158386 14.0 471.181396 157.0 515.170776 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330720 PEPMASS=845.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTIDINE 5'-TRIPHOSPHATE (delta mass: 363.0554 Da; putative annotation: N/A; putative formula: C14H14N5O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330720 SCANS=9181 78.957397 72.0 150.041107 20.0 158.924301 999.0 174.979202 11.0 176.934906 138.0 238.891403 56.0 272.956207 44.0 344.040009 36.0 370.931702 16.0 384.0 385.0 402.01059 101.0 424.006012 125.0 442.016296 84.0 463.966797 37.0 481.976807 432.0 521.982483 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330721 PEPMASS=1167.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1006.3296 Da; putative annotation: N/A; putative formula: C72H46O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330721 SCANS=9182 56.412601 95.0 59.014 142.0 62.358299 96.0 64.681198 142.0 71.014198 644.0 73.0299 321.0 75.009201 273.0 78.959503 174.0 83.014297 186.0 85.0298 372.0 87.009201 428.0 88.620903 103.0 89.024803 548.0 95.014198 125.0 96.960098 158.0 97.030098 306.0 99.0093 231.0 99.045502 135.0 100.040802 173.0 101.024803 772.0 112.040497 135.0 113.024803 999.0 115.004204 110.0 115.040199 141.0 119.035301 319.0 125.0252 286.0 126.056801 135.0 127.041496 131.0 129.020294 280.0 131.035706 164.0 142.052094 167.0 143.035706 415.0 154.050903 159.0 159.031601 127.0 161.046799 840.0 172.835205 112.0 179.056793 508.0 179.074493 102.0 198.899399 108.0 221.067993 453.0 263.076202 156.0 287.066803 154.0 323.098114 103.0 383.12149 408.0 545.178223 195.0 647.207886 159.0 707.223328 143.0 869.296997 137.0 1167.372437 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330722 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 264.0756 Da; putative annotation: N/A; putative formula: C13H16N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:8987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330722 SCANS=9183 57.646 32.0 59.012402 296.0 69.761803 29.0 71.012398 178.0 71.493896 34.0 72.9916 262.0 78.957603 102.0 85.027802 293.0 85.761803 35.0 89.023003 98.0 90.006401 35.0 95.012398 81.0 101.023102 83.0 103.0019 92.0 110.973701 35.0 112.9842 80.0 113.022697 999.0 115.002197 53.0 129.054901 38.0 129.090103 41.0 131.0336 84.0 133.012497 98.0 141.015305 173.0 152.993698 218.0 171.101898 36.0 175.022797 210.0 193.033493 543.0 210.928497 130.0 211.057297 75.0 211.093903 86.0 217.001297 221.0 221.868896 56.0 237.090805 200.0 253.437607 35.0 293.138214 43.0 374.990387 68.0 375.133392 43.0 397.819305 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330723 PEPMASS=353.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 160.8433 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330723 SCANS=9184 55.017899 46.0 57.0336 59.0 59.012798 854.0 71.012802 700.0 72.992104 130.0 73.028503 292.0 75.007698 89.0 78.958099 60.0 80.964104 24.0 83.012901 148.0 85.028503 393.0 87.007797 122.0 89.023399 387.0 95.012802 61.0 96.959 111.0 97.028503 51.0 99.007797 109.0 99.044197 37.0 101.023499 999.0 102.9478 66.0 103.002602 24.0 103.919098 23.0 111.007896 30.0 112.039703 23.0 113.023499 630.0 117.0186 27.0 118.942596 35.0 119.034103 169.0 125.023598 38.0 127.0392 103.0 129.0186 35.0 131.0345 46.0 139.039307 26.0 143.034195 85.0 145.050003 67.0 146.937897 127.0 159.029602 31.0 161.044998 219.0 171.076996 34.0 179.055603 63.0 189.040207 42.0 190.928299 28.0 193.071503 765.0 207.050797 70.0 218.868301 41.0 317.135406 77.0 317.937408 41.0 353.109497 145.0 354.082886 28.0 354.115601 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330724 PEPMASS=528.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 353.1631 Da; putative annotation: N/A; putative formula: C14H31N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_77NEG:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330724 SCANS=9185 52.966099 30.0 71.014099 103.0 73.550697 33.0 75.009102 67.0 75.703903 34.0 80.351303 29.0 85.030098 569.0 87.009102 39.0 89.580704 38.0 95.014603 211.0 96.009598 108.0 96.316101 36.0 99.009399 155.0 103.004303 51.0 104.036102 50.0 113.025299 978.0 113.036301 44.0 117.020103 50.0 127.113701 33.0 128.035995 37.0 129.020203 34.0 130.062897 78.0 137.710007 32.0 156.729004 38.0 164.904099 32.0 166.063202 40.0 167.047699 36.0 175.026306 299.0 186.057098 53.0 199.175598 30.0 238.820496 33.0 249.463806 31.0 267.371887 32.0 293.144989 999.0 308.168396 842.0 333.01889 30.0 352.158508 239.0 441.303192 37.0 453.156494 46.0 510.180389 42.0 518.690979 127.0 519.192017 105.0 527.694214 60.0 527.989624 35.0 528.192871 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330725 PEPMASS=368.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 84.9021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_U:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330725 SCANS=9186 61.987701 999.0 63.961899 73.0 64.969597 59.0 112.985703 12.0 139.993393 67.0 141.001694 268.0 164.074905 87.0 164.927307 113.0 170.987198 12.0 174.956497 30.0 198.059494 264.0 199.063507 11.0 205.008804 31.0 216.989197 34.0 225.014206 16.0 240.1073 47.0 241.011093 10.0 244.984497 48.0 245.020905 36.0 248.9991 13.0 264.990906 48.0 268.983704 16.0 284.096191 385.0 284.996613 32.0 285.099487 41.0 288.988708 18.0 309.000702 26.0 328.982391 63.0 348.990204 14.0 368.982788 13.0 369.074188 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330726 PEPMASS=389.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 214.0668 Da; putative annotation: N/A; putative formula: C10H14O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330726 SCANS=9187 57.033798 47.0 59.013 248.0 71.013397 131.0 72.992699 120.0 73.028999 28.0 75.008202 162.0 79.956802 257.0 80.964897 99.0 85.0289 461.0 86.032501 24.0 87.008598 25.0 89.0242 42.0 95.013901 123.0 96.960197 31.0 99.008904 92.0 101.024696 45.0 101.417999 21.0 103.003899 116.0 113.0243 999.0 113.459702 19.0 114.027901 48.0 115.077103 20.0 116.0177 30.0 117.019501 42.0 129.019394 39.0 131.035294 90.0 133.014008 21.0 143.089798 37.0 146.961105 39.0 163.045105 20.0 169.123398 571.0 174.956207 206.0 175.025299 207.0 178.018204 28.0 191.112396 108.0 193.035202 338.0 193.048996 23.0 201.023499 43.0 211.136398 27.0 212.138199 36.0 213.113998 148.0 213.151093 28.0 214.034698 81.0 236.258698 21.0 263.127991 29.0 320.156494 48.0 325.153503 22.0 388.174011 26.0 388.213501 56.0 389.090912 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330727 PEPMASS=503.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 162.0172 Da; putative annotation: N/A; putative formula: C6H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330727 SCANS=9188 55.909401 21.0 58.0555 17.0 59.013599 182.0 65.378502 18.0 71.013702 305.0 73.029404 154.0 81.034401 26.0 83.013603 42.0 85.029404 29.0 87.0084 27.0 89.0243 518.0 97.029198 116.0 99.008698 407.0 99.747498 20.0 101.0243 549.0 113.024399 138.0 114.139702 20.0 115.039902 56.0 117.019402 30.0 119.034897 194.0 125.024399 37.0 131.034805 64.0 140.660095 21.0 143.0354 146.0 149.044998 43.0 160.061096 25.0 161.009094 999.0 161.045303 472.0 161.059998 23.0 161.065002 30.0 164.201797 25.0 179.056 690.0 221.066101 158.0 263.077606 28.0 305.087708 22.0 323.098785 118.0 341.108185 55.0 383.119995 35.0 396.966888 23.0 503.162811 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330728 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 164.0475 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330728 SCANS=9189 54.263699 12.0 55.0187 13.0 57.034199 15.0 59.0135 135.0 63.804298 12.0 71.013802 147.0 72.992996 218.0 73.029198 42.0 75.008499 37.0 80.458397 14.0 85.0243 18.0 85.029404 256.0 87.008698 22.0 89.0242 133.0 92.065399 16.0 95.013901 87.0 99.008499 33.0 101.024101 68.0 103.003502 170.0 113.016296 31.0 113.0243 999.0 113.032501 25.0 115.003502 30.0 117.019798 24.0 129.019104 49.0 131.034805 116.0 133.014206 69.0 137.060806 57.0 157.014297 42.0 163.024902 33.0 175.024704 138.0 181.0504 158.0 193.016907 31.0 193.035202 864.0 205.3806 24.0 232.800797 17.0 260.830811 16.0 277.072113 22.0 277.10791 18.0 357.02951 22.0 357.078003 41.0 357.121094 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330729 PEPMASS=930.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 723.493 Da; putative annotation: N/A; putative formula: C41H65N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330729 SCANS=9190 75.299698 14.0 81.312897 15.0 87.007301 93.0 90.576302 15.0 93.033096 516.0 93.038696 26.0 104.562897 15.0 126.881401 15.0 135.043793 564.0 135.054001 31.0 137.023193 999.0 163.038803 78.0 179.033997 635.0 207.029099 353.0 207.047394 23.0 240.889893 16.0 301.894287 19.0 408.600494 16.0 451.901794 19.0 485.568909 18.0 584.668213 20.0 800.56427 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330730 PEPMASS=247.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 79.9771 Da; putative annotation: N/A; putative formula: O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:4778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330730 SCANS=9191 59.012699 11.0 74.023102 13.0 79.955803 45.0 89.022797 62.0 96.958504 97.0 108.020103 19.0 123.043404 74.0 134.045502 23.0 152.009705 100.0 167.033096 999.0 168.036499 35.0 186.990799 36.0 190.052399 28.0 203.000305 35.0 205.001404 23.0 246.989594 240.0 247.012695 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330731 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 80.0803 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330731 SCANS=9192 51.335499 80.0 57.033798 78.0 58.900902 74.0 62.192001 82.0 77.863899 94.0 79.956902 525.0 80.964897 181.0 83.715897 80.0 92.995697 689.0 96.959999 171.0 108.987297 81.0 110.7006 83.0 119.011497 99.0 121.066002 700.0 123.045303 174.0 140.998306 103.0 142.006302 999.0 155.0345 100.0 158.9879 343.0 178.087494 849.0 184.300995 90.0 194.925003 197.0 221.965103 150.0 222.078003 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330732 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid sulfateacid lactone (delta mass: 13.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330732 SCANS=9193 59.014099 179.0 79.958199 25.0 121.028 30.0 122.036201 74.0 133.036804 21.0 135.044495 27.0 136.056396 32.0 137.059692 339.0 138.064194 44.0 162.020294 38.0 163.044601 19.0 166.019806 18.0 167.021393 18.0 179.034302 129.0 180.065094 53.0 180.480896 29.0 181.049896 658.0 182.052307 76.0 183.054001 22.0 195.029495 20.0 197.041595 35.0 202.072205 34.0 203.090302 15.0 204.991806 34.0 214.965698 20.0 215.089294 23.0 217.017593 182.0 218.021606 51.0 219.004807 41.0 222.990997 152.0 223.994202 42.0 225.064102 20.0 230.936707 18.0 239.950394 43.0 250.140198 22.0 254.972198 56.0 255.099304 30.0 255.232193 172.0 256.235901 33.0 258.992493 145.0 259.996613 20.0 260.053986 25.0 261.006805 999.0 262.01181 216.0 263.004791 139.0 264.081787 18.0 264.16449 16.0 265.094604 20.0 266.07019 27.0 269.24649 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330733 PEPMASS=475.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 296.1985 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24LM_BESC-307-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run80:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330733 SCANS=9194 59.013199 512.0 71.013298 144.0 72.992599 13.0 73.0289 25.0 83.0131 15.0 85.029198 57.0 87.008598 17.0 89.024002 63.0 95.013603 14.0 99.008598 23.0 101.024399 119.0 113.024498 86.0 119.035004 27.0 135.044907 11.0 143.035202 25.0 159.030304 25.0 161.045395 212.0 171.4991 10.0 179.056107 17.0 218.585907 12.0 253.181503 44.0 290.564514 10.0 325.2034 10.0 415.23349 999.0 431.109406 11.0 466.3125 11.0 475.147797 71.0 475.254395 122.0 475.377594 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330734 PEPMASS=405.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licochalcone A (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330734 SCANS=9195 93.032997 31.0 108.020203 38.0 217.123001 11.0 229.086304 28.0 243.1026 25.0 268.073608 24.0 281.082397 12.0 305.118408 33.0 307.096802 17.0 337.144287 999.0 359.125305 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330735 PEPMASS=527.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 1,6-bis(acetyloxy)-11-hydroxy-7-oxoabieta-8,11,13-trien-18-oate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:3121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330735 SCANS=9196 59.012402 136.0 213.091507 64.0 214.099792 21.0 231.102097 53.0 269.118195 157.0 287.129089 39.0 301.144592 112.0 329.139404 74.0 361.165588 190.0 417.191895 999.0 459.202698 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330736 PEPMASS=353.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0322 Da; putative annotation: N/A; putative formula: C2H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-B-CC:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330736 SCANS=9197 55.944801 62.0 57.033199 65.0 57.946499 49.0 58.379299 53.0 59.012199 98.0 62.4016 54.0 67.651199 51.0 71.0121 73.0 73.027802 172.0 85.027901 999.0 89.022903 58.0 103.038597 219.0 111.429901 50.0 113.023003 142.0 129.018295 183.0 135.0439 124.0 147.028702 216.0 150.545105 62.0 161.023499 287.0 173.008499 115.0 191.018997 398.0 249.0616 261.0 349.465698 70.0 353.108887 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330737 PEPMASS=405.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:10030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330737 SCANS=9198 59.012501 11.0 61.987 53.0 63.991199 11.0 67.017403 44.0 71.012398 34.0 83.0485 14.0 93.033203 260.0 94.036301 12.0 108.943497 12.0 111.0439 49.0 112.984299 12.0 119.049004 115.0 129.974503 16.0 133.537094 12.0 137.023697 61.0 155.034103 32.0 159.737305 13.0 163.039093 180.0 164.042496 22.0 173.044601 999.0 174.047897 67.0 185.021103 15.0 243.065994 19.0 253.046997 18.0 337.093201 250.0 338.095886 39.0 359.073486 24.0 390.742706 13.0 405.132111 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330738 PEPMASS=513.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 338.2492 Da; putative annotation: N/A; putative formula: C19H35N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330738 SCANS=9199 51.447701 38.0 57.0345 73.0 59.0135 251.0 71.013603 276.0 72.992897 111.0 73.029503 51.0 75.008499 302.0 85.029297 432.0 87.008499 140.0 89.0243 66.0 91.7752 38.0 95.013603 82.0 99.008797 98.0 99.334702 36.0 100.933502 129.0 102.839302 32.0 103.003601 47.0 113.0243 656.0 115.003799 52.0 116.012199 49.0 116.928497 152.0 117.018997 54.0 120.047302 40.0 121.228203 36.0 157.015396 51.0 175.024597 140.0 178.287796 43.0 193.035706 48.0 205.840607 38.0 307.226288 46.0 337.239502 640.0 431.129089 34.0 467.94931 41.0 513.27417 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330739 PEPMASS=671.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 496.1279 Da; putative annotation: N/A; putative formula: C29H24N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:6039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330739 SCANS=9200 57.033199 25.0 59.012402 196.0 66.124397 20.0 67.6343 19.0 71.012299 63.0 75.007202 164.0 85.027901 330.0 87.007301 56.0 89.022697 55.0 95.012001 129.0 99.007301 115.0 103.001999 64.0 107.0485 238.0 113.022697 999.0 113.042297 28.0 115.001801 27.0 117.017403 53.0 129.017303 30.0 141.014999 49.0 166.994598 25.0 175.022705 240.0 184.444901 27.0 283.080292 878.0 343.03421 39.0 365.082703 31.0 589.148926 531.0 590.149719 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330740 PEPMASS=641.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 314.1009 Da; putative annotation: N/A; putative formula: C15H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330740 SCANS=9201 50.7211 81.0 53.285099 65.0 54.755299 78.0 59.772202 76.0 60.118698 76.0 60.738899 79.0 61.987499 253.0 63.254501 76.0 64.930901 77.0 65.7901 75.0 77.283501 86.0 83.049698 216.0 91.913597 167.0 121.029404 439.0 122.1912 90.0 135.044693 95.0 147.045197 121.0 156.719803 85.0 165.860001 87.0 169.014206 96.0 179.070999 138.0 180.373001 101.0 203.072006 107.0 205.086899 921.0 206.0905 147.0 212.855606 96.0 219.101898 108.0 222.240601 87.0 285.540405 100.0 327.123505 999.0 328.127014 368.0 341.137604 149.0 435.917114 102.0 624.605713 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330741 PEPMASS=663.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 514.3133 Da; putative annotation: N/A; putative formula: C32H42N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:10954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330741 SCANS=9202 59.013199 406.0 59.530701 58.0 71.013298 470.0 73.029198 110.0 74.035797 63.0 75.668098 76.0 79.962303 65.0 84.914497 67.0 85.029503 77.0 85.289497 74.0 87.0495 70.0 89.024101 999.0 91.9142 110.0 101.024399 353.0 102.027702 93.0 113.024803 249.0 113.921997 73.0 119.035103 159.0 127.963097 71.0 131.034897 459.0 146.7621 78.0 149.0457 200.0 161.046295 75.0 162.373795 72.0 163.391296 81.0 166.0439 75.0 182.158798 86.0 191.056107 370.0 216.456894 71.0 269.553894 76.0 278.820587 86.0 287.2229 153.0 365.497711 93.0 409.218811 84.0 485.312408 164.0 486.318207 118.0 574.890686 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330742 PEPMASS=401.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330742 SCANS=9203 59.013599 264.0 71.013802 262.0 72.993202 124.0 73.029503 167.0 74.007004 106.0 78.959099 275.0 78.986 155.0 79.957497 373.0 80.965302 999.0 85.029602 106.0 87.008797 124.0 89.024498 221.0 90.027802 153.0 96.960197 335.0 96.969704 144.0 101.024399 255.0 102.027702 137.0 110.024696 145.0 113.024399 150.0 114.027702 122.0 122.061302 144.0 124.007698 474.0 125.873199 289.0 126.905296 162.0 147.012405 138.0 148.076996 97.0 149.061295 95.0 150.056503 128.0 157.863205 252.0 162.048904 132.0 166.051102 108.0 166.087402 234.0 167.083298 104.0 182.012894 172.0 192.066895 171.0 208.090805 117.0 210.077301 244.0 210.113693 118.0 215.886795 280.0 216.463699 226.0 217.866196 178.0 217.884201 625.0 220.871506 164.0 238.992996 523.0 254.016205 999.0 254.033798 522.0 254.066803 545.0 254.080505 133.0 254.0979 309.0 254.116104 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330743 PEPMASS=759.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Altamisic acid (delta mass: 480.1828 Da; putative annotation: N/A; putative formula: C27H25N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8495:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330743 SCANS=9204 123.082802 20.0 137.061005 14.0 137.098007 13.0 148.050995 15.0 157.099396 13.0 161.063202 17.0 173.131897 35.0 191.104294 17.0 191.145096 79.0 217.1194 36.0 235.134995 271.0 253.141907 15.0 261.110199 32.0 276.845795 13.0 277.10611 13.0 279.124115 999.0 280.12149 11.0 338.548004 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330744 PEPMASS=793.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 46.0291 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330744 SCANS=9205 71.012901 16.0 73.036797 46.0 81.036797 27.0 85.0308 57.0 89.027496 90.0 95.013496 25.0 99.0466 133.0 113.024597 256.0 119.034203 129.0 125.024399 71.0 129.016602 90.0 131.035095 105.0 143.000504 54.0 143.034393 343.0 149.043106 26.0 151.868393 29.0 153.050598 31.0 159.031601 43.0 161.045502 437.0 162.052994 25.0 179.0578 524.0 203.051193 145.0 221.067902 743.0 245.067703 116.0 249.062302 47.0 263.07959 378.0 282.364014 58.0 284.703186 20.0 305.090515 63.0 323.098999 507.0 324.10379 16.0 332.571991 29.0 341.109009 304.0 365.118988 27.0 423.150208 52.0 427.787201 29.0 456.142792 30.0 485.154785 565.0 486.153992 68.0 489.042389 16.0 503.155396 403.0 527.174011 28.0 585.204529 293.0 647.206421 999.0 648.19928 115.0 665.214783 244.0 666.213684 118.0 743.15387 27.0 747.254089 558.0 751.673706 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330745 PEPMASS=635.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of deferrioxamine E (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330745 SCANS=9206 98.021202 56.0 98.022102 118.0 98.023003 183.0 98.023903 184.0 98.024803 118.0 98.025803 57.0 155.114105 52.0 155.115997 91.0 155.117798 119.0 155.119598 94.0 155.121506 55.0 163.084503 51.0 163.086502 66.0 163.088501 50.0 181.090103 92.0 181.092407 298.0 181.094696 544.0 181.097 763.0 181.099304 653.0 181.101593 395.0 181.103897 157.0 199.098206 66.0 199.100906 234.0 199.103607 550.0 199.106201 893.0 199.108902 999.0 199.111603 691.0 199.114197 366.0 199.116898 109.0 217.110703 96.0 217.1138 223.0 217.116806 362.0 217.119904 402.0 217.122894 277.0 217.1259 145.0 399.199799 75.0 399.207397 251.0 399.214905 480.0 399.222504 704.0 399.230103 642.0 399.23761 399.0 399.245209 174.0 599.291504 64.0 599.30542 222.0 599.319275 474.0 599.333191 746.0 599.347229 773.0 599.361084 509.0 599.375 255.0 599.388916 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330746 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 310.1203 Da; putative annotation: N/A; putative formula: C19H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D4:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330746 SCANS=9207 52.240501 76.0 54.7785 90.0 59.013199 901.0 71.013397 339.0 85.029297 138.0 86.372002 105.0 89.0242 463.0 97.029099 283.0 101.0242 345.0 108.931198 123.0 113.024803 173.0 113.795998 110.0 119.0355 150.0 123.986 100.0 163.036194 105.0 172.924698 113.0 215.714706 105.0 225.0923 258.0 227.171799 101.0 249.650894 114.0 268.414886 115.0 309.114288 427.0 374.008911 118.0 489.175812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330747 PEPMASS=659.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 334.1483 Da; putative annotation: N/A; putative formula: C22H23OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330747 SCANS=9208 141.940903 14.0 183.012894 493.0 184.027206 25.0 311.17041 664.0 325.186188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330748 PEPMASS=655.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of bergenin CollisionEnergy:102040 (delta mass: 328.0978 Da; putative annotation: N/A; putative formula: C17H17N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8377:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330748 SCANS=9209 166.026993 13.0 178.0224 11.0 190.027206 16.0 192.005997 174.0 193.014404 96.0 194.020996 57.0 206.0224 23.0 207.029297 418.0 220.037506 12.0 221.007095 19.0 234.0159 110.0 237.039993 56.0 249.041504 128.0 312.048615 164.0 327.072601 999.0 328.078186 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330749 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 17.9952 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S3_W1:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330749 SCANS=9210 59.012901 338.0 73.0299 125.0 85.032204 270.0 158.060898 184.0 160.041901 741.0 186.055893 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330750 PEPMASS=693.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 366.0801 Da; putative annotation: N/A; putative formula: C19H10N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:9706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330750 SCANS=9211 52.292301 85.0 52.735199 71.0 55.589199 86.0 59.0131 438.0 60.674198 74.0 61.505798 94.0 70.0765 74.0 71.013199 324.0 73.362999 79.0 74.457497 77.0 83.049698 999.0 88.871597 86.0 89.024002 354.0 91.913399 298.0 94.4151 104.0 99.865402 100.0 109.029404 184.0 113.0243 94.0 121.029297 787.0 125.024002 112.0 141.422897 90.0 151.320404 105.0 161.0242 108.0 169.014099 387.0 175.039703 116.0 181.050507 156.0 189.019196 210.0 192.145203 89.0 199.040298 132.0 203.035294 125.0 205.086899 439.0 215.0354 228.0 217.050903 130.0 219.102295 216.0 220.037796 278.0 221.3853 99.0 229.051193 138.0 231.030106 198.0 236.573898 89.0 236.588104 96.0 247.024994 339.0 255.030594 107.0 268.268005 93.0 282.382294 106.0 327.12439 275.0 328.128387 109.0 543.150024 244.0 693.199585 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330751 PEPMASS=360.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 185.8967 Da; putative annotation: N/A; putative formula: C2H4P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330751 SCANS=9212 59.012402 193.0 59.223598 33.0 60.5308 41.0 66.5243 36.0 75.007103 88.0 75.757896 38.0 78.957397 80.0 80.7714 63.0 80.9636 308.0 85.027901 208.0 90.562302 40.0 95.012199 112.0 99.007004 133.0 103.001999 71.0 108.935303 94.0 110.939102 140.0 112.936203 138.0 113.022697 999.0 116.9272 49.0 117.017601 47.0 147.3302 46.0 148.768494 41.0 175.022995 356.0 186.946304 122.0 202.649002 38.0 261.170105 46.0 269.282104 39.0 279.180206 258.0 286.971802 218.0 288.933685 53.0 288.96701 239.0 322.948303 256.0 324.944885 756.0 361.149597 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330752 PEPMASS=317.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 124.0142 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330752 SCANS=9213 56.0303 44.0 59.012402 947.0 64.950996 72.0 66.125 45.0 71.012299 189.0 72.9916 849.0 73.028099 51.0 77.005096 148.0 78.956902 75.0 79.287697 40.0 80.340897 45.0 85.027901 349.0 87.007301 76.0 89.022598 110.0 95.012398 122.0 96.968002 55.0 99.007202 130.0 101.023102 114.0 103.001999 135.0 111.007301 245.0 112.983902 131.0 113.022697 758.0 115.001999 45.0 116.926903 68.0 117.0177 50.0 117.637497 45.0 125.035202 70.0 125.045097 539.0 128.033401 94.0 129.017593 99.0 141.017395 999.0 151.023804 70.0 174.931793 97.0 175.023605 131.0 193.033096 384.0 201.959305 209.0 209.104202 108.0 221.840897 138.0 227.1138 202.0 234.974304 303.0 242.0784 63.0 243.082001 204.0 253.081497 105.0 257.089203 105.0 300.118408 91.0 317.049591 488.0 317.1203 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330753 PEPMASS=641.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 460.1937 Da; putative annotation: N/A; putative formula: C34H24N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330753 SCANS=9214 57.033798 22.0 59.013 999.0 69.033897 18.0 71.012901 378.0 72.992302 48.0 73.028397 329.0 75.008202 17.0 83.013496 47.0 83.049202 14.0 85.028702 205.0 87.008102 152.0 87.044296 27.0 89.024002 409.0 97.029404 36.0 101.0242 750.0 103.039902 242.0 113.024399 91.0 115.039803 121.0 119.034698 155.0 123.081902 15.0 124.0158 31.0 125.024002 91.0 127.039902 55.0 131.035004 160.0 137.024796 14.0 143.034897 219.0 145.050293 94.0 151.075897 19.0 161.024597 37.0 161.046097 16.0 163.061493 543.0 179.055099 14.0 205.070801 266.0 247.081299 31.0 255.087097 24.0 307.104401 16.0 350.995514 13.0 431.191986 19.0 449.200592 183.0 595.262573 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330754 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naloxone N-oxide (delta mass: 39.0574 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3E_neg:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330754 SCANS=9215 58.028599 58.0 73.028198 25.0 85.064499 36.0 87.0439 28.0 95.539001 20.0 101.059799 37.0 108.707901 19.0 112.984497 105.0 113.059303 22.0 119.048698 33.0 135.254807 19.0 135.607101 19.0 160.052399 29.0 189.127808 25.0 217.123596 28.0 217.680405 58.0 217.706207 67.0 219.138794 39.0 231.138 21.0 235.133499 30.0 238.993607 33.0 239.127594 26.0 249.150101 21.0 251.129303 40.0 263.129395 45.0 265.142395 18.0 275.166107 28.0 275.200989 38.0 279.138885 39.0 280.109192 26.0 293.210602 58.0 301.180115 25.0 305.139099 25.0 308.10321 62.0 315.160095 37.0 319.154297 22.0 319.191315 77.0 323.128601 999.0 324.132111 221.0 325.133301 33.0 335.184601 42.0 337.203491 111.0 338.202515 35.0 340.154388 80.0 345.171387 24.0 347.186188 20.0 349.1633 50.0 363.180908 51.0 365.194885 22.0 381.191803 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330755 PEPMASS=229.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool9_20230523074105:scan:3427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330755 SCANS=9216 53.053001 11.0 60.476601 13.0 64.3964 13.0 66.154198 11.0 77.281998 14.0 90.320801 12.0 92.994499 51.0 103.151001 12.0 132.979904 27.0 141.069397 23.0 142.992401 17.0 157.065201 42.0 158.036697 126.0 167.048904 42.0 175.075699 50.0 184.0522 192.0 185.060196 999.0 185.074402 20.0 186.032806 17.0 203.071198 54.0 208.982803 24.0 209.002701 32.0 225.002304 37.0 228.989395 59.0 229.049698 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330756 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 18.0205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060039:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330756 SCANS=9217 128.035095 11.0 146.0457 11.0 151.112701 25.0 169.123001 19.0 181.123306 10.0 195.102402 53.0 213.113007 41.0 239.092102 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330757 PEPMASS=392.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330757 SCANS=9218 55.334301 41.0 58.0406 61.0 68.782402 46.0 68.9953 52.0 87.008698 684.0 102.503998 52.0 112.087303 97.0 114.091599 281.0 123.698196 57.0 149.416397 52.0 155.082199 85.0 185.165497 999.0 197.166199 66.0 210.159607 65.0 210.605606 52.0 211.481201 50.0 214.192398 83.0 226.154907 64.0 226.192001 125.0 227.187195 123.0 268.178406 88.0 268.211792 57.0 300.599396 58.0 312.201599 93.0 333.613007 51.0 356.194611 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330758 PEPMASS=365.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bestatin (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330758 SCANS=9219 68.735901 18.0 68.9515 17.0 72.992599 80.0 73.205597 19.0 78.788101 21.0 84.0812 21.0 88.5196 17.0 89.937698 17.0 105.0774 18.0 107.518799 19.0 114.092201 193.0 130.087006 999.0 131.049698 35.0 133.065308 110.0 138.844299 21.0 142.086304 41.0 144.102203 97.0 159.740295 21.0 188.092407 31.0 263.17569 93.0 274.688293 23.0 307.165802 903.0 365.123688 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330759 PEPMASS=262.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyrosine (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Doentes:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330759 SCANS=9220 56.7365 41.0 74.066704 44.0 76.464302 42.0 79.927002 46.0 79.956703 346.0 84.973198 45.0 86.024498 476.0 93.034103 59.0 119.042397 48.0 119.049896 602.0 159.645004 57.0 161.587906 47.0 163.039597 721.0 166.629898 47.0 194.048599 967.0 194.081406 999.0 216.063705 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330760 PEPMASS=803.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 356.1142 Da; putative annotation: N/A; putative formula: C13H24O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330760 SCANS=9221 163.041107 25.0 209.067703 39.0 285.042114 37.0 297.042114 75.0 298.049988 15.0 299.058105 43.0 327.05249 999.0 339.053406 31.0 355.105988 32.0 357.062592 330.0 357.1185 19.0 369.0625 33.0 393.06131 17.0 447.09491 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330761 PEPMASS=796.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 349.1409 Da; putative annotation: N/A; putative formula: C14H28N3OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330761 SCANS=9222 55.337101 16.0 62.881802 18.0 64.633797 16.0 68.582397 17.0 126.682503 17.0 128.743896 16.0 145.171402 19.0 167.8918 18.0 231.761703 17.0 232.026993 20.0 243.116699 20.0 285.042511 31.0 286.865387 16.0 287.107208 30.0 297.042114 52.0 299.057098 24.0 327.05249 999.0 339.053009 29.0 357.062592 324.0 369.066986 30.0 447.095306 447.0 586.771484 16.0 782.586426 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330762 PEPMASS=683.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 348.2312 Da; putative annotation: N/A; putative formula: C22H28N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330762 SCANS=9223 109.065804 12.0 113.097198 33.0 137.097702 26.0 191.144394 52.0 209.118393 32.0 219.175797 40.0 221.118393 33.0 223.134201 42.0 235.134399 228.0 273.222992 272.0 317.213013 999.0 335.223785 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330763 PEPMASS=244.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Sulfobenzoic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330763 SCANS=9224 41.999199 54.0 59.015202 44.0 75.026703 38.0 79.957901 20.0 80.9645 313.0 88.039497 70.0 93.033501 248.0 96.005501 51.0 96.957802 27.0 109.030602 10.0 114.020798 29.0 116.063698 11.0 119.014999 163.0 129.105499 11.0 130.060898 17.0 131.080704 49.0 137.019104 11.0 137.023697 79.0 141.061203 18.0 141.103699 12.0 143.037292 23.0 156.997803 310.0 158.129105 206.0 180.994507 41.0 184.106995 46.0 200.985504 999.0 201.070602 14.0 201.098495 14.0 202.118805 718.0 208.861801 11.0 228.098495 129.0 244.975601 720.0 245.076996 15.0 245.100693 86.0 245.120895 43.0 245.138 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330764 PEPMASS=669.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.8111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330764 SCANS=9225 53.875 24.0 55.5429 24.0 59.012402 240.0 61.9869 49.0 66.135803 278.0 71.012398 34.0 83.716301 25.0 86.412804 25.0 89.022903 255.0 91.020599 260.0 94.923599 40.0 101.023102 176.0 103.038597 30.0 113.0233 91.0 119.033501 121.0 141.016098 30.0 152.994293 128.0 161.0448 58.0 165.040207 128.0 171.1017 49.0 179.055603 382.0 187.097107 56.0 223.028305 32.0 253.217194 46.0 255.231903 145.0 269.249207 97.0 279.232086 54.0 281.247986 200.0 282.252686 24.0 283.265198 479.0 284.267212 341.0 293.179413 98.0 303.232086 42.0 304.236206 25.0 311.167694 51.0 325.183899 47.0 326.187408 50.0 331.263794 113.0 332.266815 51.0 339.200989 118.0 341.108307 999.0 342.111298 107.0 363.091095 56.0 387.294586 25.0 396.949005 24.0 419.2565 25.0 518.815613 26.0 588.535828 26.0 669.405212 31.0 669.462708 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330765 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 120.4494 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S091:scan:6927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330765 SCANS=9226 122.033699 656.0 123.045898 439.0 151.042999 724.0 199.101105 279.0 283.116913 999.0 288.934998 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330766 PEPMASS=279.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-nitro-1H-indole-2-carboxylate (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_NATstd5_1_R1:scan:4130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330766 SCANS=9227 112.984802 11.0 147.055603 21.0 161.035095 41.0 173.035004 13.0 191.045502 91.0 218.987793 17.0 219.040604 999.0 220.0439 64.0 278.98761 23.0 279.06189 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330767 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 252.1365 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330767 SCANS=9228 51.402401 88.0 57.033001 206.0 59.012402 485.0 62.977501 100.0 65.218201 124.0 67.845703 119.0 71.012398 411.0 72.991096 113.0 75.007401 337.0 75.3349 112.0 79.956001 196.0 80.906097 112.0 80.963699 204.0 85.028 940.0 86.112 121.0 89.023003 144.0 95.012497 206.0 96.958603 282.0 99.007103 357.0 103.002502 127.0 113.023201 759.0 122.267097 157.0 165.490997 143.0 203.850494 149.0 207.139099 329.0 212.921295 139.0 251.128601 268.0 259.506897 153.0 362.2724 137.0 374.09079 126.0 427.179596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330768 PEPMASS=393.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 214.1205 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330768 SCANS=9229 50.131401 65.0 59.012501 501.0 65.480499 65.0 69.3927 302.0 69.396797 175.0 71.012497 473.0 85.028 97.0 89.022797 205.0 96.779503 184.0 101.023003 241.0 106.4879 69.0 113.023102 134.0 116.751602 93.0 119.033302 124.0 122.152496 72.0 123.007103 103.0 124.015297 100.0 125.023102 367.0 127.764503 72.0 132.563293 80.0 150.030807 160.0 160.204605 70.0 161.044098 271.0 169.013199 354.0 177.501999 83.0 179.054504 110.0 182.020401 104.0 195.064804 141.0 197.044006 114.0 261.133911 115.0 347.170105 999.0 393.078491 94.0 393.170685 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330769 PEPMASS=536.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 357.1789 Da; putative annotation: N/A; putative formula: C17H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D3:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330769 SCANS=9230 51.422298 178.0 52.503899 188.0 57.4506 219.0 59.013302 769.0 61.238201 250.0 66.447403 220.0 66.593399 225.0 71.013496 949.0 72.904503 204.0 73.029297 537.0 73.554001 234.0 85.029198 409.0 89.019302 204.0 89.024399 953.0 91.922096 251.0 101.024597 999.0 113.025101 507.0 161.045898 543.0 179.889008 297.0 256.172699 288.0 292.434509 242.0 331.175415 310.0 421.723389 280.0 493.227112 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330770 PEPMASS=365.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 40.0774 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:17733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330770 SCANS=9231 183.009399 170.0 183.022797 85.0 184.015701 102.0 325.156403 136.0 325.18631 999.0 326.183685 91.0 326.202911 45.0 365.26651 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330771 PEPMASS=460.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 287.0861 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:4734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330771 SCANS=9232 72.0075 42.0 73.027901 36.0 74.023102 11.0 79.956001 22.0 83.0485 10.0 93.032997 165.0 99.007202 21.0 99.043503 21.0 111.043503 90.0 118.0494 187.0 137.023605 47.0 155.033997 39.0 166.053101 999.0 173.044403 236.0 286.079193 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330772 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 296.1625 Da; putative annotation: N/A; putative formula: C16H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330772 SCANS=9233 50.389099 151.0 51.863899 115.0 55.843498 114.0 57.272202 105.0 59.012299 999.0 59.0149 117.0 59.900299 101.0 63.873299 110.0 71.012199 921.0 72.880203 132.0 73.027802 259.0 78.550499 127.0 84.152802 139.0 85.027702 210.0 85.406303 123.0 87.007202 143.0 89.022797 239.0 91.099998 139.0 91.903397 120.0 93.874496 143.0 94.865799 140.0 101.022797 210.0 163.059402 234.0 206.046402 141.0 342.2995 150.0 371.955811 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330773 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330773 SCANS=9234 57.0336 55.0 59.012901 252.0 69.033699 48.0 71.012901 228.0 71.049301 38.0 72.992203 252.0 73.028603 149.0 75.007797 402.0 81.033699 63.0 83.012901 136.0 83.049103 41.0 85.028603 241.0 87.007896 999.0 87.0439 37.0 89.023399 172.0 93.033699 51.0 95.012802 47.0 95.049202 40.0 96.959 36.0 97.028603 146.0 99.007797 127.0 99.044197 84.0 101.023499 159.0 103.002899 36.0 109.028397 53.0 111.007797 88.0 111.044197 111.0 112.015701 36.0 113.023499 142.0 115.002403 66.0 115.039299 55.0 117.018501 47.0 121.028702 194.0 127.039001 74.0 129.018494 186.0 129.054504 43.0 131.070801 33.0 137.023697 60.0 139.039597 81.0 143.034103 32.0 145.013702 93.0 155.034805 59.0 163.060898 74.0 173.045807 38.0 191.055206 77.0 205.071594 59.0 222.1362 31.0 277.056396 57.0 309.082703 336.0 309.119812 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330774 PEPMASS=387.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 236.0446 Da; putative annotation: N/A; putative formula: C11H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330774 SCANS=9235 50.931702 20.0 52.257301 19.0 56.1549 17.0 57.0835 17.0 59.012798 145.0 62.2533 17.0 66.362396 17.0 67.758598 17.0 68.143303 20.0 71.013 179.0 89.024101 48.0 101.0019 39.0 141.016602 61.0 151.061005 257.0 153.465698 23.0 166.681702 22.0 173.043106 63.0 183.005295 47.0 193.498703 21.0 215.009903 32.0 215.031296 999.0 215.287201 20.0 235.037399 55.0 347.094086 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330775 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 173.0493 Da; putative annotation: N/A; putative formula: C10H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330775 SCANS=9236 59.014099 759.0 61.075802 15.0 65.114403 16.0 71.014198 193.0 85.029701 34.0 89.024902 269.0 101.025002 241.0 113.024902 100.0 119.035599 107.0 128.052094 22.0 146.061905 999.0 172.041199 479.0 179.187607 16.0 190.052399 48.0 196.002701 16.0 305.819092 21.0 352.105591 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330776 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 192.041 Da; putative annotation: N/A; putative formula: C4H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330776 SCANS=9237 59.012299 433.0 63.754601 125.0 71.012299 207.0 71.601196 129.0 73.028099 146.0 74.699097 132.0 89.022903 286.0 96.958504 148.0 97.027702 132.0 99.043503 191.0 101.022903 238.0 113.023003 291.0 117.811401 131.0 123.0438 174.0 131.0336 999.0 143.033997 330.0 143.070694 151.0 161.080795 458.0 174.954498 172.0 175.095093 193.0 200.224792 148.0 201.076202 220.0 202.805206 146.0 225.007095 221.0 273.029694 933.0 338.6008 141.0 341.086212 447.0 341.123993 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330777 PEPMASS=607.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 432.3599 Da; putative annotation: N/A; putative formula: C28H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330777 SCANS=9238 57.033001 38.0 59.009602 18.0 59.012402 299.0 66.074402 16.0 71.012299 176.0 72.991402 56.0 73.027802 26.0 75.003502 22.0 75.007301 312.0 77.134697 12.0 84.287498 14.0 85.028 488.0 87.007301 89.0 89.023003 78.0 90.927002 13.0 91.621902 14.0 95.012398 196.0 99.007301 239.0 100.946701 14.0 103.002296 70.0 105.018097 21.0 106.164299 13.0 109.631401 13.0 112.984299 129.0 113.023003 999.0 115.002197 52.0 117.018303 108.0 128.701294 18.0 129.018005 62.0 149.059601 598.0 157.013107 29.0 175.023407 204.0 175.037506 17.0 175.0737 16.0 176.083298 223.0 191.106995 70.0 214.005005 15.0 257.79071 17.0 311.2229 20.0 431.354095 69.0 471.347412 30.0 522.322083 20.0 539.334106 59.0 589.374512 23.0 607.382629 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330778 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.1213 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330778 SCANS=9239 56.300999 140.0 59.0126 999.0 68.996696 443.0 69.033096 228.0 69.994003 479.0 71.012398 845.0 85.028099 230.0 89.023003 222.0 95.049103 194.0 96.778397 221.0 101.023003 671.0 111.007401 215.0 113.022697 353.0 117.8601 144.0 119.033096 181.0 123.043297 131.0 127.037903 177.0 139.002502 175.0 221.065903 148.0 385.113586 582.0 403.123413 905.0 505.768585 157.0 519.246277 832.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330779 PEPMASS=325.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 132.0401 Da; putative annotation: D-(?)-Ribose - 30.0 eV; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:PoolQC003_MX746106_negBA_postThackray0020:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330779 SCANS=9240 59.013802 149.0 71.012802 66.0 72.992699 315.0 89.021797 165.0 101.021599 39.0 103.000504 599.0 113.0224 750.0 131.0327 623.0 133.014099 90.0 175.029602 206.0 193.034805 999.0 325.078308 701.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330780 PEPMASS=549.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 208.0874 Da; putative annotation: Porphobilinogen; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330780 SCANS=9241 59.012402 999.0 60.578899 66.0 60.9916 68.0 71.012497 597.0 85.028198 110.0 88.986702 541.0 89.023003 778.0 99.043602 61.0 101.023499 102.0 113.023003 125.0 148.383408 66.0 165.055496 73.0 225.465607 59.0 309.213104 65.0 339.088104 132.0 341.102509 300.0 349.134796 70.0 354.109589 141.0 384.121002 95.0 399.145294 365.0 405.852692 74.0 417.155212 153.0 473.651215 88.0 481.167389 113.0 549.197083 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330781 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 386.1217 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330781 SCANS=9242 59.012501 26.0 68.997002 16.0 69.033203 28.0 70.145798 17.0 71.012703 84.0 72.9916 16.0 83.012802 16.0 89.023201 126.0 95.048302 27.0 101.0233 114.0 101.918602 18.0 113.022903 51.0 119.033699 67.0 121.028503 50.0 122.036301 16.0 123.043999 274.0 127.038902 15.0 137.023804 25.0 139.002396 30.0 149.023895 95.0 150.027695 27.0 151.039093 999.0 161.044495 27.0 165.054596 17.0 179.055298 37.0 183.1026 25.0 185.117401 20.0 223.061005 77.0 230.748795 15.0 291.087494 40.0 323.079102 22.0 343.124115 22.0 393.118713 27.0 403.125885 44.0 537.160522 46.0 539.207275 16.0 555.168518 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330782 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 72.0176 Da; putative annotation: N/A; putative formula: C2H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330782 SCANS=9243 50.888401 25.0 59.013699 33.0 61.803699 24.0 87.0084 64.0 88.017502 29.0 89.731598 29.0 93.215103 31.0 97.006897 31.0 113.035797 43.0 118.162399 36.0 124.040298 321.0 125.0354 50.0 126.0569 31.0 151.076599 37.0 153.055801 53.0 157.050598 39.0 164.393097 42.0 167.032303 56.0 167.046204 999.0 174.001404 33.0 195.066101 73.0 197.044006 73.0 197.059006 67.0 214.072495 53.0 239.055801 71.0 257.065308 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330783 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 104.0469 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_18:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330783 SCANS=9244 58.005001 17.0 59.004398 15.0 59.012798 506.0 71.001503 16.0 71.012703 660.0 72.992104 31.0 73.028397 123.0 80.964104 52.0 83.012703 59.0 84.044296 17.0 85.028397 173.0 87.007896 43.0 89.0233 999.0 90.026604 22.0 95.012802 36.0 99.0075 56.0 101.0233 840.0 102.026703 20.0 110.984299 21.0 113.0233 455.0 119.033897 479.0 121.0495 531.0 121.059601 18.0 121.990799 17.0 124.005997 16.0 125.023399 19.0 125.034599 36.0 128.034103 15.0 129.018097 17.0 131.034103 42.0 143.033798 87.0 149.045395 37.0 159.028305 43.0 161.044495 352.0 162.048004 17.0 168.041504 17.0 170.0923 30.0 172.024002 35.0 179.010193 16.0 179.054993 199.0 198.124207 16.0 205.034607 15.0 212.022705 20.0 239.076599 15.0 242.987 14.0 267.108612 25.0 268.037292 32.0 283.008911 60.0 283.071899 20.0 283.102692 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330784 PEPMASS=857.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 664.2459 Da; putative annotation: N/A; putative formula: C43H36O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330784 SCANS=9245 68.613899 70.0 70.661903 26.0 88.734001 28.0 90.032402 29.0 91.682297 24.0 102.053497 29.0 104.979401 25.0 134.035507 147.0 149.060104 47.0 151.900894 25.0 175.0392 59.0 193.049896 999.0 204.101898 23.0 376.808685 27.0 387.144897 43.0 450.436707 25.0 857.286194 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330785 PEPMASS=1497.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[5,7-Dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid (delta mass: 999.5268 Da; putative annotation: N/A; putative formula: C47H77N5O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330785 SCANS=9246 162.018402 11.0 176.031998 12.0 205.074905 22.0 231.058701 19.0 244.063095 28.0 245.074799 36.0 249.066299 15.0 256.062988 19.0 262.067902 15.0 273.139008 21.0 274.071411 15.0 298.110107 12.0 299.116608 35.0 317.12619 11.0 366.21051 16.0 367.180298 21.0 368.224792 61.0 394.237213 39.0 410.272003 29.0 436.247314 275.0 437.253204 56.0 454.260712 533.0 455.263306 95.0 456.261902 20.0 480.238403 94.0 481.235687 31.0 498.250488 999.0 499.252411 207.0 500.253815 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330786 PEPMASS=244.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330786 SCANS=9247 60.6492 35.0 66.409698 35.0 68.384697 40.0 68.836502 33.0 69.484001 36.0 70.835503 39.0 72.0448 46.0 74.024399 455.0 84.044899 147.0 93.275299 37.0 98.024399 191.0 102.094704 39.0 104.034897 86.0 108.459 47.0 114.901299 44.0 114.933701 65.0 116.031197 36.0 116.034897 423.0 126.085098 43.0 131.137802 39.0 146.045593 999.0 153.192307 36.0 153.940994 42.0 173.463394 58.0 181.412399 36.0 201.725204 39.0 225.001694 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330787 PEPMASS=463.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 314.1271 Da; putative annotation: N/A; putative formula: C17H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330787 SCANS=9248 59.0117 25.0 59.013199 453.0 60.016499 54.0 61.017502 18.0 71.013397 366.0 72.0168 66.0 73.028999 33.0 83.013496 19.0 85.029198 58.0 87.0084 31.0 89.024101 999.0 90.027397 157.0 91.028297 74.0 91.913597 31.0 99.008598 26.0 101.0243 353.0 102.027496 96.0 103.028297 30.0 112.985703 29.0 113.024399 175.0 114.027702 56.0 119.034897 145.0 120.0383 32.0 121.039001 25.0 123.008904 21.0 125.024399 166.0 129.019394 27.0 131.034897 477.0 132.038193 148.0 133.039398 39.0 143.034805 46.0 149.045395 448.0 150.048798 164.0 151.049805 55.0 161.045502 41.0 169.014099 246.0 170.017502 18.0 179.055801 74.0 180.059494 39.0 191.034805 22.0 191.055893 308.0 192.059494 167.0 193.060699 51.0 269.103302 21.0 270.106506 27.0 296.256989 19.0 300.999115 66.0 416.163208 37.0 417.166687 19.0 463.051086 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330788 PEPMASS=800.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 651.2065 Da; putative annotation: N/A; putative formula: C32H33N3O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330788 SCANS=9249 59.012699 686.0 70.3545 212.0 71.012802 888.0 71.2286 197.0 73.028503 939.0 82.1231 219.0 85.028503 307.0 89.023201 768.0 101.0233 712.0 113.023598 753.0 128.034302 361.0 131.033905 999.0 144.013702 194.0 172.826096 247.0 220.621994 280.0 220.642197 367.0 242.903 221.0 510.861694 222.0 746.802979 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330789 PEPMASS=1592.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hederoside F (delta mass: 797.5141 Da; putative annotation: N/A; putative formula: C45H67N9O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8389:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330789 SCANS=9250 83.014801 13.0 89.023399 24.0 95.013199 13.0 101.023804 67.0 113.024498 73.0 119.0327 34.0 143.036407 14.0 161.044998 35.0 179.055695 22.0 221.066101 22.0 423.329712 19.0 471.348907 570.0 472.350311 112.0 473.352814 12.0 525.356079 13.0 615.393005 84.0 616.396118 18.0 633.401672 431.0 634.40332 123.0 635.40802 14.0 795.456116 999.0 795.956909 11.0 796.459412 366.0 797.461975 83.0 798.464783 12.0 1591.907471 28.0 1592.914185 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330790 PEPMASS=1017.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.2425 Da; putative annotation: N/A; putative formula: C53H34N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330790 SCANS=9251 44.994598 18.0 59.011002 253.0 71.011902 401.0 73.028603 415.0 79.0158 15.0 81.030998 46.0 83.010101 43.0 85.0261 28.0 87.007301 32.0 89.023201 557.0 95.0121 14.0 97.028198 473.0 99.044403 12.0 101.022102 999.0 113.023598 211.0 115.037498 97.0 119.032898 204.0 125.023399 66.0 131.035507 34.0 143.033997 213.0 149.044205 38.0 161.044693 653.0 179.055206 317.0 221.068893 61.0 333.059906 106.0 675.174805 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330791 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 348.178 Da; putative annotation: N/A; putative formula: C16H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:8905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330791 SCANS=9252 57.033699 14.0 59.013199 216.0 67.437897 14.0 71.013298 492.0 72.016602 18.0 73.028999 201.0 76.9879 14.0 83.013496 34.0 85.029099 205.0 87.578102 15.0 89.024002 102.0 91.913498 26.0 95.013702 35.0 97.029297 17.0 99.008499 108.0 99.044998 14.0 100.092903 14.0 101.0242 591.0 102.027702 19.0 113.024399 306.0 114.607002 14.0 119.034798 23.0 125.0242 54.0 131.031204 18.0 131.034897 999.0 131.039993 35.0 132.038193 70.0 137.024399 54.0 143.034897 35.0 159.0298 101.0 161.045502 701.0 162.049103 55.0 169.014099 42.0 174.956299 15.0 189.091599 15.0 191.056107 26.0 205.035797 23.0 210.749405 15.0 219.668793 14.0 238.337997 16.0 312.131989 29.0 313.135193 16.0 331.176208 806.0 332.179596 138.0 409.009308 15.0 463.186493 26.0 463.217712 197.0 464.221008 73.0 479.183197 15.0 509.224396 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330792 PEPMASS=339.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330792 SCANS=9253 96.021599 13.0 97.029503 14.0 124.016602 256.0 139.0401 31.0 147.926102 10.0 149.995804 11.0 152.011505 597.0 165.019394 52.0 173.060898 47.0 183.012207 99.0 202.078796 90.0 202.095993 15.0 202.1008 11.0 209.060806 13.0 210.068695 107.0 237.056 13.0 238.063599 155.0 253.087006 75.0 256.074188 22.0 271.097595 999.0 339.200012 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330793 PEPMASS=464.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Trp (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330793 SCANS=9254 59.012402 26.0 61.987 211.0 71.012497 27.0 73.027901 23.0 74.023399 143.0 75.007301 26.0 78.957397 28.0 91.802002 18.0 100.075302 38.0 101.022697 27.0 115.086403 227.0 116.049301 113.0 116.070198 18.0 121.772202 19.0 126.091301 28.0 127.086304 33.0 129.102097 189.0 139.086899 20.0 141.101807 27.0 142.065201 32.0 145.028305 93.0 155.081406 56.0 157.076401 24.0 158.0811 27.0 159.091797 27.0 161.022797 19.0 163.038895 27.0 173.076996 18.0 173.092194 728.0 173.107803 19.0 174.095795 16.0 186.055496 25.0 203.081802 282.0 203.099503 23.0 213.057098 20.0 214.061096 24.0 229.060898 16.0 243.149796 46.0 245.113297 26.0 258.160492 135.0 287.139496 21.0 300.097687 21.0 302.150696 999.0 303.156403 22.0 314.150787 19.0 344.161407 31.0 356.160889 19.0 374.171814 235.0 386.173401 17.0 408.7229 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330794 PEPMASS=407.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin D1 (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH1_ox:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330794 SCANS=9255 123.081596 30.0 137.097397 16.0 173.477493 30.0 185.118393 30.0 191.144104 59.0 193.123199 56.0 205.159698 39.0 207.138794 12.0 217.122803 13.0 219.175293 11.0 223.134003 17.0 235.134003 227.0 253.144501 249.0 265.216705 12.0 273.222412 158.0 275.201599 134.0 289.217896 22.0 291.232086 11.0 293.212402 12.0 299.201599 16.0 307.227386 15.0 317.212189 662.0 325.239014 11.0 335.222809 999.0 353.233398 104.0 371.244202 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330795 PEPMASS=438.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 257.0982 Da; putative annotation: N/A; putative formula: C6H11N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:4716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330795 SCANS=9256 53.365601 33.0 59.012501 42.0 59.012901 65.0 59.013401 70.0 59.013802 53.0 71.011803 74.0 71.012398 192.0 71.013 319.0 71.013496 375.0 71.014099 267.0 71.014702 144.0 71.015198 38.0 72.992699 33.0 78.958504 47.0 78.959099 46.0 85.028503 38.0 85.029297 47.0 85.029999 42.0 89.0224 39.0 89.023201 97.0 89.024002 145.0 89.024803 131.0 89.025597 62.0 89.472504 35.0 89.473396 34.0 101.021896 48.0 101.022797 115.0 101.023804 184.0 101.024803 190.0 101.025703 127.0 101.026703 43.0 114.054398 48.0 114.055496 67.0 114.056702 65.0 114.0578 46.0 181.063904 92.0 181.066193 316.0 181.068497 649.0 181.070801 999.0 181.073105 987.0 181.0755 631.0 181.077805 299.0 181.080093 79.0 337.472504 32.0 337.478394 43.0 337.484314 45.0 337.490112 35.0 367.90271 34.0 367.909393 41.0 367.916107 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330796 PEPMASS=284.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylquinolin-4-ol (delta mass: 126.0235 Da; putative annotation: N/A; putative formula: C6H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330796 SCANS=9257 50.069 20.0 50.173401 20.0 54.333099 21.0 64.266296 22.0 83.411598 24.0 89.843102 21.0 100.228401 22.0 107.232697 18.0 126.977997 20.0 131.191803 18.0 139.255707 21.0 144.045502 27.0 149.345993 21.0 157.053299 46.0 158.061005 999.0 163.754807 25.0 198.043396 21.0 204.995804 20.0 209.904007 55.0 232.076797 39.0 248.887299 21.0 254.037704 37.0 268.053009 87.0 269.061615 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330797 PEPMASS=252.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosaminic acid (delta mass: 57.963 Da; putative annotation: N/A; putative formula: H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_H:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330797 SCANS=9258 59.012402 127.0 68.012497 18.0 74.0233 531.0 86.0233 118.0 89.022903 18.0 98.0233 110.0 101.023102 18.0 116.9272 126.0 116.971199 11.0 128.034302 66.0 131.981903 24.0 132.995193 28.0 140.034607 11.0 154.946198 18.0 155.982193 94.0 157.031403 11.0 158.044601 87.0 176.055603 24.0 178.983398 34.0 194.066406 999.0 195.069595 29.0 196.993393 25.0 234.933899 81.0 235.010193 24.0 251.148102 91.0 252.027298 16.0 252.150803 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330798 PEPMASS=989.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 324.1065 Da; putative annotation: N/A; putative formula: C13H24O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_77_E-FW-Cr-Inc_2__152:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330798 SCANS=9259 71.013702 221.0 71.5793 201.0 75.485802 150.0 75.751999 177.0 85.029503 313.0 95.5793 198.0 98.1483 167.0 113.024803 999.0 135.632599 185.0 156.694199 190.0 161.0457 653.0 164.973099 176.0 165.755798 178.0 179.056503 198.0 229.394501 190.0 340.292786 188.0 341.110107 222.0 345.928711 221.0 550.153015 215.0 665.211182 414.0 668.763 251.0 803.751526 270.0 827.271729 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330799 PEPMASS=290.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 128.0461 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_12:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330799 SCANS=9260 59.012199 44.0 62.438702 11.0 67.316399 11.0 97.133904 11.0 105.640198 10.0 108.043999 14.0 127.038696 20.0 136.075607 49.0 140.914093 13.0 146.059998 53.0 147.030807 97.0 148.930893 10.0 162.038803 24.0 162.054398 999.0 162.070297 17.0 176.070007 139.0 186.091797 25.0 188.070297 44.0 189.0784 12.0 201.048798 22.0 204.1017 138.0 230.080902 89.0 248.091599 662.0 276.198914 13.0 290.072906 11.0 290.102295 482.0 290.140015 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330800 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 271.1071 Da; putative annotation: N/A; putative formula: C13H13N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330800 SCANS=9261 55.017899 41.0 58.028702 143.0 59.012798 658.0 71.012802 162.0 72.992104 69.0 73.028397 47.0 75.007698 47.0 80.964104 135.0 83.012802 132.0 85.028503 60.0 86.023598 42.0 87.007599 122.0 89.023499 316.0 96.959 52.0 97.028397 73.0 98.023598 50.0 99.007698 49.0 100.039398 999.0 101.023499 341.0 108.090401 39.0 110.023903 44.0 112.039497 192.0 116.927498 42.0 119.034103 421.0 124.039398 121.0 125.023399 104.0 136.039307 64.0 138.055099 92.0 140.034195 82.0 142.050095 151.0 152.034805 74.0 154.0504 86.0 166.050293 313.0 178.050705 49.0 184.061096 132.0 196.060699 57.0 202.071899 618.0 209.550293 45.0 210.309097 87.0 229.035004 39.0 234.344803 44.0 256.083191 523.0 288.108887 113.0 303.503815 62.0 315.102997 45.0 358.830688 43.0 490.1427 45.0 491.08551 65.0 491.121796 82.0 491.190186 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330801 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 254.1521 Da; putative annotation: N/A; putative formula: C14H22O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096826_n:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330801 SCANS=9262 55.0173 42.0 57.033001 53.0 59.012402 556.0 71.012398 969.0 71.048698 17.0 72.9916 27.0 73.028 399.0 75.007103 34.0 83.012398 114.0 83.048698 55.0 85.028099 396.0 87.007401 76.0 87.0438 29.0 89.022903 243.0 95.012604 79.0 97.028 55.0 97.064598 20.0 99.007401 158.0 99.043602 39.0 101.023003 999.0 111.080101 23.0 113.023102 601.0 113.058998 18.0 115.038803 21.0 119.033798 82.0 125.023499 74.0 125.0597 27.0 126.903801 46.0 129.018097 34.0 129.065796 19.0 130.0858 32.0 143.033707 77.0 149.044098 17.0 155.106796 19.0 159.029007 147.0 159.102295 17.0 161.044495 659.0 171.101898 32.0 173.081207 20.0 179.055405 25.0 189.0905 24.0 322.884613 16.0 341.198212 47.0 353.197205 471.0 353.550598 18.0 371.207306 114.0 385.1875 59.0 397.185486 44.0 415.189392 209.0 415.247406 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330802 PEPMASS=467.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 294.095 Da; putative annotation: N/A; putative formula: C11H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330802 SCANS=9263 73.028801 90.0 79.647697 20.0 81.632896 23.0 83.049896 31.0 89.023697 51.0 92.546799 20.0 93.033699 209.0 99.007896 29.0 101.023399 28.0 111.044296 142.0 113.023903 22.0 116.385002 24.0 119.033798 26.0 130.931595 22.0 132.777695 23.0 137.023407 111.0 143.035095 27.0 155.034103 90.0 157.396606 21.0 173.028107 35.0 173.044403 999.0 173.536407 127.0 174.047806 27.0 179.055801 38.0 191.054703 75.0 275.007996 37.0 293.087311 35.0 355.918793 25.0 421.063904 54.0 467.071594 98.0 467.137299 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330803 PEPMASS=304.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Trp (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330803 SCANS=9264 68.995598 14.0 70.3424 46.0 72.009201 49.0 73.040703 570.0 74.024803 412.0 85.040802 47.0 87.056297 186.0 113.0355 24.0 113.072098 21.0 116.050797 203.0 116.0718 41.0 127.087799 11.0 129.103607 18.0 130.067093 12.0 131.046295 535.0 142.066193 76.0 148.044098 77.0 155.082504 50.0 155.119003 18.0 157.063004 11.0 159.093002 65.0 203.082901 430.0 212.140396 45.0 216.114197 94.0 260.103912 999.0 260.144196 28.0 274.142487 12.0 304.131897 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330804 PEPMASS=291.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 97.9746 Da; putative annotation: N/A; putative formula: C4H3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:6017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330804 SCANS=9265 59.012501 81.0 59.012901 138.0 59.013302 176.0 59.013802 136.0 71.012299 233.0 71.012802 417.0 71.013397 575.0 71.014 484.0 71.014503 290.0 71.015099 110.0 72.991402 234.0 72.991997 460.0 72.992599 694.0 72.993103 662.0 72.993698 416.0 72.994301 188.0 78.958199 115.0 78.9589 134.0 78.959602 95.0 85.027603 142.0 85.028397 280.0 85.029099 419.0 85.0299 396.0 85.030602 249.0 85.031303 112.0 89.023804 112.0 89.024597 127.0 89.025398 88.0 101.023598 95.0 101.024498 113.0 101.025497 80.0 103.003098 122.0 103.004097 123.0 103.005096 79.0 113.021599 139.0 113.022697 286.0 113.023804 441.0 113.025002 437.0 113.0261 280.0 113.027199 134.0 131.033905 120.0 131.035294 129.0 131.036697 87.0 193.028198 211.0 193.030807 526.0 193.033295 867.0 193.035904 999.0 193.038406 704.0 193.040894 380.0 193.043503 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330805 PEPMASS=261.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330805 SCANS=9266 79.955803 29.0 95.048798 72.0 119.049103 16.0 135.043793 25.0 137.059601 999.0 151.039001 125.0 153.054398 10.0 163.039001 18.0 166.026093 10.0 166.045593 28.0 181.033203 10.0 181.049896 322.0 181.0681 22.0 261.007294 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330806 PEPMASS=324.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 131.077 Da; putative annotation: N/A; putative formula: C6H13NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_T:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330806 SCANS=9267 59.013302 85.0 71.013397 60.0 72.992599 66.0 73.028801 34.0 75.008202 42.0 79.956802 40.0 80.9645 15.0 85.029198 77.0 87.008301 48.0 89.023903 50.0 95.013496 13.0 101.024101 52.0 103.003601 39.0 106.980499 42.0 113.024696 172.0 124.007599 140.0 131.034805 34.0 133.014801 11.0 146.0242 20.0 148.040207 61.0 152.918594 11.0 160.040802 86.0 175.024994 14.0 193.0354 225.0 194.039307 11.0 239.997101 11.0 277.997406 12.0 306.101807 19.0 324.073395 134.0 324.111908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330807 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0672 Da; putative annotation: N/A; putative formula: C10H12N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330807 SCANS=9268 53.02 30.0 54.489601 22.0 59.1147 29.0 64.3685 24.0 85.028503 143.0 93.485199 37.0 93.789398 26.0 98.9533 27.0 101.671402 26.0 103.086601 28.0 104.202103 26.0 117.503197 27.0 129.018005 39.0 134.036407 65.0 149.059692 95.0 171.420898 30.0 178.025894 37.0 180.545593 26.0 191.0186 34.0 193.049805 999.0 209.029205 63.0 214.560898 31.0 225.567001 30.0 301.491089 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330808 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 288.1209 Da; putative annotation: N/A; putative formula: C13H20O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330808 SCANS=9269 71.013802 16.0 89.024399 12.0 93.034599 26.0 101.024498 13.0 113.024399 12.0 134.037399 10.0 135.045197 16.0 137.024399 23.0 151.0401 999.0 151.046997 21.0 151.051102 17.0 173.499207 28.0 179.056396 15.0 202.078796 140.0 202.095993 30.0 202.100494 19.0 237.113403 19.0 249.149704 11.0 411.166107 163.0 457.171906 56.0 457.206696 22.0 457.245789 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330809 PEPMASS=224.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 135.0531 Da; putative annotation: N/A; putative formula: C4H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330809 SCANS=9270 58.005501 17.0 59.013302 999.0 59.014599 17.0 60.016602 31.0 70.029297 11.0 71.013397 460.0 72.008698 16.0 72.0168 13.0 72.044998 25.0 72.992599 27.0 73.029099 10.0 82.029503 40.0 86.024597 43.0 88.040199 159.0 89.0243 859.0 89.026604 11.0 89.028297 13.0 90.027603 47.0 98.024696 736.0 99.028099 37.0 99.032501 52.0 100.040398 681.0 100.042999 12.0 100.0438 15.0 101.021004 15.0 101.024399 307.0 101.043701 42.0 102.027702 14.0 112.040497 85.0 118.051102 51.0 119.035004 419.0 119.039398 15.0 120.038399 23.0 142.050903 12.0 160.061707 43.0 178.072006 21.0 179.055695 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330810 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 25.943 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330810 SCANS=9271 101.023598 46.0 113.023598 92.0 125.023804 11.0 143.034103 42.0 148.745407 12.0 153.054993 24.0 155.106796 12.0 159.0289 53.0 161.044601 447.0 173.546005 74.0 179.054596 26.0 197.612 11.0 238.313995 10.0 315.107513 254.0 316.112213 20.0 317.159393 999.0 317.191315 19.0 318.162415 41.0 328.150513 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330811 PEPMASS=159.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 27.9832 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I46:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330811 SCANS=9272 59.015598 198.0 116.049202 92.0 130.042297 98.0 130.061096 392.0 131.069 999.0 158.033203 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330812 PEPMASS=333.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 105.9415 Da; putative annotation: N/A; putative formula: H-1N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:6957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330812 SCANS=9273 78.919098 56.0 80.917 33.0 96.960503 170.0 209.956894 459.0 253.946793 999.0 255.8965 17.0 289.913788 122.0 315.919098 74.0 333.902802 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330813 PEPMASS=1469.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1320.635 Da; putative annotation: N/A; putative formula: C63H100O29) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330813 SCANS=9274 51.3545 29.0 51.5891 28.0 57.033001 37.0 57.488701 26.0 59.012402 407.0 68.686798 25.0 71.012398 742.0 73.028 268.0 83.012497 63.0 85.028 381.0 85.515602 36.0 87.007301 50.0 89.023003 666.0 91.864403 72.0 94.664703 31.0 95.012001 32.0 97.028198 51.0 98.209801 31.0 98.720703 31.0 99.0075 64.0 99.044098 42.0 101.023003 648.0 104.334297 36.0 111.007896 37.0 113.023102 885.0 115.038498 165.0 125.022903 81.0 127.038902 68.0 131.033798 999.0 143.033997 277.0 145.0495 196.0 149.044205 202.0 151.069702 36.0 161.043594 47.0 191.055405 80.0 205.071594 233.0 215.055893 49.0 263.078003 193.0 310.620605 35.0 337.114899 307.0 469.156311 348.0 500.751404 36.0 526.549072 34.0 557.860718 34.0 710.073181 39.0 854.77887 36.0 902.11969 37.0 1314.040649 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330814 PEPMASS=555.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 380.1712 Da; putative annotation: N/A; putative formula: C15H29N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B6:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330814 SCANS=9275 57.034901 41.0 58.629299 17.0 59.014099 144.0 69.035004 56.0 70.0308 17.0 71.014099 127.0 72.9935 531.0 73.024696 35.0 73.0298 677.0 74.088799 19.0 75.519798 17.0 80.965698 25.0 81.034897 25.0 83.014397 54.0 85.0299 387.0 87.0093 79.0 95.014198 87.0 96.960701 48.0 97.030701 20.0 99.009102 103.0 99.045403 24.0 101.025002 233.0 103.040703 24.0 107.050797 19.0 109.030602 23.0 111.009399 45.0 111.045799 26.0 112.041199 18.0 113.025002 999.0 115.0047 23.0 116.928703 31.0 127.041 28.0 129.020493 45.0 131.035706 670.0 137.061996 28.0 139.041107 27.0 149.061798 23.0 157.015106 217.0 161.098495 18.0 175.025299 306.0 243.139206 24.0 243.959503 16.0 299.131897 18.0 449.156799 35.0 467.161285 22.0 475.1427 21.0 493.134705 50.0 511.145203 66.0 537.135986 75.0 555.144775 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330815 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 416.1478 Da; putative annotation: N/A; putative formula: C14H30N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096815_n:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330815 SCANS=9276 59.012402 999.0 67.572998 116.0 71.012398 620.0 72.991402 136.0 73.028 125.0 78.957703 136.0 85.028 202.0 88.405899 114.0 89.023102 869.0 99.007301 147.0 99.454102 119.0 101.023102 270.0 112.984001 109.0 113.023102 191.0 117.418098 136.0 121.1838 112.0 147.142807 115.0 175.096603 477.0 179.393097 118.0 189.076508 163.0 195.063904 122.0 205.051102 136.0 243.867401 114.0 275.077911 222.0 275.704407 112.0 289.072601 146.0 357.098999 391.0 369.098602 369.0 370.107788 244.0 375.1651 128.0 385.131897 157.0 387.206512 163.0 389.125 191.0 401.125488 189.0 415.140991 274.0 441.851807 128.0 472.589996 128.0 523.106018 151.0 535.182007 421.0 547.183472 873.0 565.192688 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330816 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 418.1632 Da; putative annotation: N/A; putative formula: C25H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096839_n:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330816 SCANS=9277 59.012402 999.0 71.012299 576.0 82.180496 146.0 85.027702 152.0 87.007301 951.0 89.023102 897.0 101.022697 251.0 113.0233 176.0 119.033798 141.0 124.714996 152.0 138.306595 153.0 144.155197 135.0 149.045197 220.0 181.086105 220.0 355.079895 217.0 369.135101 615.0 374.241486 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330817 PEPMASS=841.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_LINE_NEG:scan:7413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330817 SCANS=9278 61.9883 21.0 78.959099 11.0 85.9487 11.0 152.995804 63.0 171.0065 21.0 227.032898 10.0 281.248688 999.0 417.23761 12.0 491.276886 19.0 509.288696 20.0 773.534119 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330818 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330818 SCANS=9279 50.8498 25.0 57.033199 84.0 59.012501 166.0 67.981697 26.0 70.469803 72.0 71.012497 236.0 71.053101 23.0 73.028 31.0 73.866203 23.0 74.889297 24.0 77.384399 25.0 78.952904 30.0 78.957603 829.0 85.028198 223.0 87.007401 999.0 96.968102 272.0 99.043701 72.0 101.023003 59.0 102.439796 25.0 111.0187 63.0 113.023003 250.0 131.033203 25.0 138.296402 26.0 140.893707 27.0 191.055206 59.0 211.000107 79.0 214.116104 28.0 231.659897 25.0 235.082901 53.0 323.028412 196.0 323.096497 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330819 PEPMASS=1548.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 759.5768 Da; putative annotation: N/A; putative formula: C44H77N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_2:scan:5753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330819 SCANS=9280 152.995697 65.0 202.078796 25.0 281.24881 99.0 283.264587 214.0 417.241486 107.0 419.257294 434.0 435.252014 17.0 437.267792 151.0 701.512817 999.0 702.516418 23.0 788.544006 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330820 PEPMASS=944.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 751.2605 Da; putative annotation: N/A; putative formula: C46H41NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330820 SCANS=9281 134.037003 93.0 149.059799 85.0 178.026596 230.0 191.059998 11.0 193.049896 999.0 194.054993 35.0 203.035095 10.0 355.092896 10.0 487.145599 267.0 488.144104 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330821 PEPMASS=945.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 638.2496 Da; putative annotation: N/A; putative formula: C27H34N12O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8481:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330821 SCANS=9282 97.125298 15.0 115.0793 17.0 123.043602 69.0 147.045395 13.0 149.025101 62.0 153.023102 13.0 157.087997 15.0 164.048798 13.0 189.930099 19.0 191.035706 590.0 192.037704 12.0 230.067307 11.0 231.035507 14.0 245.113602 13.0 263.128998 227.0 264.136597 29.0 265.108612 254.0 288.797791 13.0 289.111603 364.0 306.709686 18.0 307.119385 999.0 308.123413 106.0 327.149292 12.0 329.102509 82.0 405.0513 13.0 469.1875 21.0 482.058105 16.0 503.13559 10.0 513.144226 16.0 521.154602 24.0 574.927124 62.0 597.023682 12.0 637.228394 143.0 638.217224 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330822 PEPMASS=492.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.9255 Da; putative annotation: N/A; putative formula: CH-1N3O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:8533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330822 SCANS=9283 57.5527 14.0 59.0131 28.0 71.013298 20.0 79.1707 15.0 83.049797 196.0 84.053001 24.0 91.913498 36.0 93.072304 19.0 95.013702 14.0 97.029198 85.0 107.013802 45.0 109.029404 16.0 115.516502 15.0 121.029297 112.0 123.008698 63.0 124.016403 31.0 125.0243 255.0 126.027603 19.0 129.263794 18.0 141.018799 16.0 151.003296 15.0 166.998596 40.0 168.006393 21.0 169.0065 21.0 169.014099 999.0 169.0215 35.0 169.378693 14.0 170.017395 87.0 175.763504 15.0 182.426804 16.0 189.091904 188.0 190.095596 40.0 204.259293 17.0 205.0867 152.0 206.090393 33.0 222.632401 15.0 273.004913 16.0 275.019592 33.0 299.990814 25.0 300.998199 93.0 307.528015 19.0 311.128693 361.0 312.132294 105.0 313.134888 24.0 316.032288 21.0 353.479309 17.0 414.360596 17.0 453.801788 17.0 462.010498 18.0 490.140991 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330823 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 164.0687 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:8739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330823 SCANS=9284 56.905102 54.0 58.864201 51.0 59.0131 96.0 59.0504 68.0 61.673901 58.0 65.323601 53.0 67.828697 65.0 68.2593 57.0 68.668602 54.0 69.967102 58.0 71.450798 65.0 83.049797 454.0 87.441498 61.0 89.024101 116.0 109.029503 141.0 110.055801 58.0 121.029404 278.0 122.605202 61.0 123.008499 83.0 125.024101 164.0 147.044998 123.0 148.980804 73.0 169.014297 384.0 179.071198 200.0 194.992706 78.0 205.0867 915.0 206.090195 137.0 223.056198 68.0 300.99881 145.0 327.123688 999.0 328.127686 197.0 335.169708 89.0 341.507202 67.0 428.375397 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330824 PEPMASS=504.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 163.5411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330824 SCANS=9285 59.012501 163.0 61.9869 15.0 65.909103 56.0 65.911201 36.0 71.012497 53.0 73.027901 31.0 75.043701 23.0 89.022903 130.0 101.023003 37.0 113.022797 38.0 119.0336 77.0 131.0336 12.0 143.034103 41.0 152.994293 10.0 161.0439 57.0 179.054794 282.0 279.232697 54.0 280.235199 31.0 283.265289 31.0 284.267303 35.0 307.263702 34.0 341.108612 999.0 341.126312 10.0 363.091187 87.0 423.114197 24.0 445.092987 11.0 504.309387 33.0 504.400787 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330825 PEPMASS=640.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 334.2148 Da; putative annotation: N/A; putative formula: C13H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_61_11:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330825 SCANS=9286 51.250198 49.0 52.219101 46.0 52.659801 54.0 53.7159 49.0 60.770401 62.0 68.384697 151.0 74.023598 60.0 74.676003 47.0 79.602997 56.0 80.0196 55.0 83.925598 52.0 91.567902 46.0 92.927101 72.0 105.006401 46.0 128.034698 652.0 133.591705 52.0 143.045502 999.0 144.817795 55.0 148.293396 53.0 160.007095 230.0 162.148499 51.0 177.033295 82.0 179.045898 341.0 185.056503 79.0 192.494003 51.0 210.088196 411.0 236.3535 54.0 248.847595 59.0 254.078796 567.0 272.089386 481.0 288.066315 235.0 306.076202 754.0 327.990509 59.0 382.688507 55.0 386.295013 70.0 387.40799 57.0 461.771698 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330826 PEPMASS=725.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trachelosperogenin A1 (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330826 SCANS=9287 202.050095 19.0 202.078796 95.0 233.085495 14.0 393.316315 14.0 419.29599 10.0 437.306213 177.0 455.316986 107.0 499.306885 37.0 517.248291 15.0 517.3172 702.0 559.327881 33.0 679.234497 10.0 679.265625 18.0 679.300476 18.0 679.36969 999.0 697.379883 13.0 725.374512 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330827 PEPMASS=404.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.9978 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330827 SCANS=9288 59.012001 55.0 61.986198 999.0 71.012901 80.0 73.027298 113.0 74.0299 14.0 81.030899 15.0 83.011299 20.0 87.007103 11.0 89.023003 262.0 91.027199 16.0 97.029404 129.0 101.021896 282.0 102.024498 15.0 113.021896 87.0 115.0373 42.0 119.034302 78.0 125.023201 28.0 131.032104 14.0 143.033798 64.0 161.044403 210.0 163.049896 10.0 164.052795 12.0 179.054901 152.0 221.062302 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330828 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:44 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330828 SCANS=9289 71.014099 297.0 72.993301 22.0 73.029701 19.0 73.640404 11.0 73.954803 12.0 75.479599 12.0 76.561897 15.0 83.014397 29.0 85.030098 105.0 87.001701 13.0 87.0093 119.0 89.025101 292.0 95.014603 31.0 99.009804 26.0 100.310799 12.0 101.025398 258.0 110.1688 15.0 113.025902 344.0 119.035896 127.0 125.024803 13.0 131.035507 27.0 143.034698 67.0 161.044601 167.0 164.925705 14.0 179.054703 82.0 203.055801 17.0 221.067093 15.0 235.081497 19.0 237.881393 14.0 285.103088 16.0 323.098602 999.0 365.725311 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330829 PEPMASS=737.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 558.4289 Da; putative annotation: N/A; putative formula: C35H58O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330829 SCANS=9290 53.474998 109.0 59.012501 999.0 71.012497 899.0 73.028198 204.0 85.028099 421.0 89.023201 703.0 90.877502 117.0 91.215897 111.0 96.765099 125.0 99.220802 119.0 101.023003 816.0 108.194199 112.0 113.023201 470.0 115.927399 117.0 119.033798 220.0 131.033905 188.0 157.7798 132.0 161.044601 277.0 166.979095 127.0 188.591202 111.0 221.066406 154.0 268.927887 138.0 290.8284 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330830 PEPMASS=549.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 388.1181 Da; putative annotation: N/A; putative formula: C22H20N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330830 SCANS=9291 59.012402 131.0 71.012398 380.0 73.028099 152.0 79.955902 12.0 81.033302 19.0 83.012497 64.0 85.028198 89.0 87.007401 30.0 89.023102 425.0 95.012604 61.0 97.028297 177.0 101.023201 654.0 113.0233 999.0 115.038902 84.0 119.033897 161.0 125.023399 39.0 131.034195 39.0 143.034103 199.0 149.0448 22.0 161.044907 700.0 166.017303 862.0 179.055695 339.0 221.066895 93.0 263.078186 56.0 323.099091 14.0 341.111115 57.0 383.121399 40.0 503.161194 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330831 PEPMASS=621.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.378 Da; putative annotation: N/A; putative formula: C22H52N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330831 SCANS=9292 57.033001 19.0 59.012402 167.0 61.986698 12.0 69.047401 14.0 71.012497 107.0 72.991699 23.0 73.027802 14.0 75.007301 275.0 85.028397 311.0 87.007599 84.0 89.0233 48.0 95.012604 78.0 99.007698 179.0 103.002197 98.0 111.007202 13.0 113.023102 999.0 115.0019 58.0 117.0177 139.0 129.017593 86.0 139.001999 17.0 157.013 53.0 163.075699 343.0 175.023499 195.0 445.368896 327.0 603.387329 19.0 621.40918 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330832 PEPMASS=196.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 88.0173 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_02:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330832 SCANS=9293 59.0131 44.0 61.992001 158.0 66.035797 745.0 79.957298 77.0 80.964996 999.0 81.0327 103.0 81.966003 71.0 92.052498 296.0 108.044998 737.0 110.023003 90.0 111.023804 60.0 124.040703 128.0 124.076698 64.0 126.066803 185.0 134.058807 282.0 134.066406 108.0 136.075699 33.0 152.048401 141.0 152.072296 106.0 154.050095 107.0 195.993103 120.0 196.010895 281.0 196.062897 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330833 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 140.0837 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run776:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330833 SCANS=9294 59.013802 401.0 64.704002 16.0 69.830399 18.0 71.013802 243.0 85.029503 35.0 89.024498 746.0 93.488403 18.0 95.013802 29.0 95.050301 85.0 95.0867 96.0 101.024498 293.0 113.024597 246.0 113.186897 17.0 119.035103 463.0 127.972702 18.0 131.035202 61.0 132.061996 20.0 139.076599 531.0 143.035095 113.0 146.537201 21.0 147.896805 26.0 147.906006 36.0 147.915497 66.0 147.925507 51.0 147.934006 23.0 147.944504 24.0 149.0457 59.0 157.050705 999.0 161.045593 156.0 166.819305 19.0 173.500397 33.0 179.056198 642.0 182.887497 23.0 202.0504 72.0 202.078796 877.0 202.096802 41.0 202.100998 84.0 232.121201 19.0 319.105591 39.0 319.139893 722.0 319.213715 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330834 PEPMASS=246.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 136.0371 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330834 SCANS=9295 56.372002 118.0 66.033897 999.0 68.514198 126.0 71.209297 127.0 88.108498 121.0 103.450798 138.0 110.023697 256.0 128.034195 246.0 154.013596 562.0 172.3293 163.0 186.020493 146.0 192.358093 126.0 224.959 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330835 PEPMASS=377.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 204.0902 Da; putative annotation: N/A; putative formula: C11H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1E:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330835 SCANS=9296 54.106201 52.0 73.028999 98.0 93.034302 365.0 93.498703 54.0 99.008499 71.0 111.044899 242.0 132.888397 51.0 137.023804 155.0 140.542404 57.0 155.034607 116.0 157.049194 54.0 173.045303 999.0 173.461197 82.0 203.081696 80.0 211.569305 45.0 214.1698 48.0 216.856598 53.0 243.035706 58.0 281.176788 52.0 290.893799 48.0 309.203491 53.0 346.562286 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330836 PEPMASS=414.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_H1-H12_NEG:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330836 SCANS=9297 55.414101 20.0 78.9562 59.0 78.958603 999.0 96.969101 531.0 107.632103 27.0 109.740898 18.0 120.1577 23.0 123.139297 26.0 134.0466 659.0 135.050705 22.0 138.980499 29.0 150.744293 24.0 150.980392 48.0 173.5177 129.0 173.527405 230.0 190.873703 37.0 192.991104 92.0 211.001907 120.0 257.855103 24.0 297.200897 23.0 315.763611 23.0 344.378601 23.0 346.055206 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330837 PEPMASS=592.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 413.1796 Da; putative annotation: N/A; putative formula: C18H27N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330837 SCANS=9298 59.014099 999.0 59.017899 51.0 60.017502 90.0 71.014099 444.0 72.017601 43.0 73.0299 57.0 85.029999 68.0 89.024696 681.0 90.028297 101.0 101.024803 333.0 102.028503 61.0 113.024902 297.0 114.028503 61.0 119.0355 311.0 143.036194 38.0 161.134293 239.0 162.137695 191.0 179.057205 99.0 186.138702 38.0 187.113907 324.0 188.116898 291.0 205.124405 494.0 206.127808 414.0 229.125107 69.0 230.128204 75.0 249.114395 407.0 250.117798 458.0 279.031586 47.0 280.0354 92.0 285.042297 42.0 297.040192 97.0 298.046814 51.0 299.056488 41.0 307.026215 232.0 308.030396 493.0 309.040802 634.0 310.043213 175.0 327.052612 682.0 339.052185 47.0 357.06311 391.0 386.191101 69.0 412.170197 89.0 428.075897 47.0 429.082611 287.0 429.177185 81.0 430.092712 48.0 430.180695 327.0 473.109009 117.0 592.139893 430.0 592.24408 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330838 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 2.3704 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S061:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330838 SCANS=9299 127.053001 69.0 203.100403 782.0 204.110397 174.0 218.104004 360.0 244.1194 95.0 245.118301 191.0 245.130096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330839 PEPMASS=1102.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 551.5292 Da; putative annotation: N/A; putative formula: C36H65N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_16_NEG_MIX_Lip_03:scan:3833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330839 SCANS=9300 237.228394 11.0 251.236694 13.0 269.253204 21.0 294.278198 47.0 518.493225 25.0 520.520081 60.0 550.522095 999.0 551.524414 39.0 1055.894897 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330840 PEPMASS=376.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 97.978 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330840 SCANS=9301 57.975601 14.0 59.013802 11.0 78.959099 634.0 79.957397 67.0 80.965302 93.0 90.035103 33.0 91.0401 11.0 96.959702 28.0 96.969704 999.0 97.931503 50.0 113.925903 12.0 114.933998 13.0 124.007599 19.0 150.002396 70.0 174.997299 382.0 235.000793 274.0 278.990387 116.0 303.136993 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330841 PEPMASS=448.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 142.1001 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330841 SCANS=9302 57.095798 36.0 59.569698 36.0 61.497002 35.0 68.842796 35.0 71.173599 44.0 74.024696 230.0 78.959 237.0 79.957497 66.0 80.965202 84.0 99.056396 173.0 124.007401 199.0 128.035706 550.0 143.046494 594.0 146.046204 50.0 160.007797 78.0 177.035095 58.0 179.0466 80.0 181.870697 42.0 184.108398 40.0 197.570694 42.0 210.089203 99.0 231.515594 39.0 254.078705 185.0 260.148987 42.0 272.089203 389.0 288.0672 61.0 306.076904 999.0 316.729492 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330842 PEPMASS=501.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 160.0747 Da; putative annotation: N/A; putative formula: C8H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep2:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330842 SCANS=9303 59.012798 306.0 59.790298 131.0 61.538101 135.0 63.9314 138.0 70.618103 141.0 71.012802 642.0 73.028603 179.0 80.964401 171.0 83.013298 166.0 85.028503 270.0 89.023804 667.0 96.959099 496.0 99.008102 271.0 101.023697 747.0 101.856102 136.0 113.023697 687.0 117.343201 146.0 119.034302 283.0 120.199402 137.0 125.023499 176.0 131.034698 150.0 137.757004 132.0 138.425095 124.0 143.034195 147.0 161.044998 401.0 171.065704 139.0 177.076904 225.0 193.072296 164.0 231.580597 141.0 303.362 268.0 303.378998 144.0 311.075989 156.0 339.129395 928.0 391.474915 148.0 431.975494 148.0 501.081085 310.0 501.1474 627.0 501.183502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330843 PEPMASS=623.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 308.0681 Da; putative annotation: N/A; putative formula: C13H17N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330843 SCANS=9304 108.021698 43.0 109.029503 419.0 119.050301 17.0 123.045197 14.0 133.029495 76.0 135.045197 82.0 151.0401 33.0 152.011597 149.0 153.019302 999.0 161.024399 335.0 179.035004 46.0 202.078796 14.0 315.071991 530.0 415.103302 23.0 459.093109 127.0 461.108887 38.0 477.103394 588.0 623.139709 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330844 PEPMASS=684.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 209.0727 Da; putative annotation: N/A; putative formula: C7H15NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:4:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330844 SCANS=9305 79.957901 150.0 94.514397 38.0 103.376099 38.0 110.0261 330.0 111.788498 33.0 152.046494 37.0 193.097397 68.0 208.063797 999.0 210.042999 274.0 229.119797 146.0 242.095398 35.0 253.119797 623.0 378.6651 38.0 415.220215 78.0 439.220612 459.0 475.241302 936.0 540.734985 40.0 547.035522 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330845 PEPMASS=497.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MK-274 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE30:scan:4441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330845 SCANS=9306 68.9953 25.0 276.057495 31.0 296.071014 24.0 326.054504 688.0 346.060699 912.0 366.066803 808.0 369.060089 29.0 386.073608 51.0 389.066711 408.0 409.072815 739.0 429.078796 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330846 PEPMASS=450.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 230.0897 Da; putative annotation: N/A; putative formula: C9H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330846 SCANS=9307 59.0112 22.0 59.013901 328.0 69.768997 19.0 69.773399 21.0 70.447601 13.0 71.013298 89.0 82.029404 33.0 83.0131 30.0 89.024002 156.0 99.056099 90.0 100.0401 999.0 100.0467 34.0 101.024101 323.0 102.055702 25.0 110.260803 16.0 111.888496 18.0 119.034698 152.0 128.035095 111.0 141.102707 101.0 142.050797 24.0 149.071396 17.0 157.261703 16.0 160.061493 25.0 167.082108 598.0 185.092804 536.0 185.546402 16.0 211.072098 400.0 218.711197 17.0 229.082703 910.0 281.357086 18.0 283.789886 15.0 321.130096 190.0 450.173096 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330847 PEPMASS=641.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 300.0994 Da; putative annotation: N/A; putative formula: C9H20N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run126:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330847 SCANS=9308 59.0131 48.0 71.013298 92.0 78.958504 19.0 85.029297 11.0 89.024101 201.0 93.034401 16.0 101.0243 105.0 108.021202 14.0 113.0243 66.0 119.034897 111.0 121.029602 53.0 123.045197 56.0 125.0243 86.0 128.4646 13.0 143.0345 38.0 149.045105 15.0 152.995605 26.0 161.045395 41.0 165.018707 12.0 167.0345 15.0 179.055893 114.0 209.118301 33.0 221.066406 51.0 225.055603 64.0 257.081787 275.0 263.077606 32.0 277.216888 32.0 323.098114 999.0 340.499786 16.0 363.119507 24.0 372.958588 12.0 386.783508 13.0 450.447113 15.0 479.190887 14.0 572.33783 13.0 581.189392 55.0 605.496826 13.0 641.168823 23.0 641.257629 70.0 641.34613 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330848 PEPMASS=447.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 272.1985 Da; putative annotation: N/A; putative formula: C15H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330848 SCANS=9309 54.635601 40.0 57.033199 115.0 59.012501 334.0 71.012497 292.0 72.991798 104.0 75.007401 125.0 80.815102 46.0 85.028 572.0 87.007599 59.0 87.043701 132.0 89.022903 96.0 95.012299 117.0 99.0075 145.0 112.312103 47.0 113.023201 639.0 117.017998 77.0 148.5233 60.0 154.919403 48.0 170.511795 54.0 175.024506 65.0 183.138794 179.0 193.0354 90.0 195.137207 62.0 196.022202 59.0 271.098389 87.0 271.191589 999.0 390.134094 51.0 447.219788 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330849 PEPMASS=426.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330849 SCANS=9310 71.013802 42.0 71.050102 55.0 88.040298 314.0 99.045197 26.0 101.024399 11.0 112.040497 19.0 113.024498 17.0 116.0718 21.0 129.055801 12.0 146.082306 753.0 146.092804 12.0 202.078796 82.0 202.095993 14.0 218.103394 999.0 218.114395 14.0 242.1035 24.0 260.114014 114.0 320.135315 14.0 426.104614 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330850 PEPMASS=893.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 552.1142 Da; putative annotation: N/A; putative formula: C26H16N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330850 SCANS=9311 101.022697 31.0 101.023201 49.0 101.023804 53.0 101.0243 36.0 113.022697 33.0 113.0233 46.0 113.024002 39.0 119.0326 30.0 119.033302 51.0 119.033997 65.0 119.034698 50.0 119.0354 29.0 143.033096 34.0 143.033997 42.0 143.034897 31.0 161.042694 38.0 161.043793 58.0 161.044907 55.0 161.046005 34.0 179.051407 50.0 179.052704 119.0 179.054001 193.0 179.055298 215.0 179.056595 149.0 179.0578 79.0 237.084106 39.0 237.086105 124.0 237.087997 218.0 237.089996 293.0 237.091904 236.0 237.093903 140.0 237.095901 51.0 341.087494 26.0 341.090912 24.0 341.094208 61.0 341.097595 226.0 341.101013 542.0 341.104401 884.0 341.107788 999.0 341.111206 696.0 341.114502 373.0 341.117889 115.0 341.121307 33.0 513.130493 36.0 513.136719 62.0 513.143005 79.0 513.14917 61.0 513.155518 35.0 617.153625 25.0 617.161804 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330851 PEPMASS=575.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 396.3736 Da; putative annotation: N/A; putative formula: C24H48N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:23314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330851 SCANS=9312 57.035301 16.0 59.017399 286.0 59.031898 16.0 71.016098 229.0 73.031601 25.0 85.029297 27.0 87.008698 11.0 87.052101 14.0 88.755302 20.0 89.026299 999.0 89.044403 31.0 89.072197 15.0 90.029099 12.0 99.010696 15.0 99.039398 10.0 101.025497 244.0 107.0383 26.0 113.025597 301.0 115.042297 17.0 119.036003 928.0 120.040001 12.0 131.036499 88.0 131.055206 12.0 143.0345 204.0 149.0466 177.0 159.027695 59.0 161.0457 363.0 161.069305 10.0 179.057007 438.0 267.23111 60.0 275.209503 21.0 277.208099 17.0 277.219513 46.0 279.233612 61.0 280.239594 30.0 281.250702 81.0 293.22229 39.0 295.230896 57.0 311.224701 18.0 320.264587 95.0 320.276886 27.0 332.257111 71.0 332.269806 28.0 540.479187 106.0 544.480591 65.0 558.50592 72.0 575.172729 33.0 575.304688 50.0 575.437988 883.0 575.508301 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330852 PEPMASS=295.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 116.0838 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ91_neg_1:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330852 SCANS=9313 78.917801 46.0 80.915802 45.0 91.017899 12.0 93.0336 20.0 96.958801 12.0 106.041397 43.0 107.049202 328.0 108.020699 21.0 115.075401 28.0 121.028397 65.0 135.044098 30.0 151.039307 19.0 179.034302 999.0 189.128494 17.0 205.122894 329.0 207.138596 35.0 218.771698 27.0 233.118195 204.0 233.154099 12.0 251.128998 56.0 251.164993 29.0 294.842987 54.0 295.11911 419.0 295.154785 60.0 295.194214 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330853 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330853 SCANS=9314 59.012901 999.0 59.7332 94.0 71.0131 630.0 73.028603 297.0 75.007896 217.0 78.958 150.0 79.956596 83.0 80.964798 88.0 83.012802 176.0 84.605797 83.0 85.028801 529.0 87.007896 272.0 89.023697 511.0 91.0858 83.0 99.044502 101.0 101.023499 473.0 111.007401 142.0 111.044998 85.0 112.016296 130.0 113.023499 267.0 113.0597 263.0 115.038696 96.0 125.023903 152.0 127.039299 119.0 131.034195 115.0 157.0504 133.0 163.060699 323.0 177.076797 220.0 225.645905 160.0 225.668594 101.0 265.118286 206.0 302.464294 98.0 309.111908 697.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330854 PEPMASS=298.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 129.0697 Da; putative annotation: N/A; putative formula: C8H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:21:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330854 SCANS=9315 83.025703 35.0 84.009697 75.0 84.045998 22.0 95.025803 23.0 99.021004 108.0 116.051804 197.0 123.057297 147.0 125.072701 621.0 141.067307 24.0 142.065994 39.0 151.050797 638.0 163.0504 83.0 169.060501 999.0 181.060104 155.0 208.087097 208.0 280.098602 20.0 298.120209 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330855 PEPMASS=470.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 321.121 Da; putative annotation: N/A; putative formula: C16H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330855 SCANS=9316 59.0131 427.0 63.556801 119.0 70.334396 144.0 71.013298 523.0 83.585098 124.0 85.113098 129.0 89.023903 999.0 101.024002 201.0 113.024498 191.0 125.024498 512.0 128.348297 153.0 131.034897 182.0 143.9552 157.0 147.440201 166.0 149.045593 350.0 255.395599 162.0 258.284912 169.0 293.088409 177.0 383.908997 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330856 PEPMASS=1276.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 553.5068 Da; putative annotation: N/A; putative formula: C34H67NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m16:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330856 SCANS=9317 122.000397 12.0 140.011002 56.0 163.015701 19.0 196.037598 60.0 205.195999 14.0 239.237793 44.0 259.242889 47.0 301.217987 14.0 303.23291 698.0 304.236298 103.0 418.272705 35.0 436.283295 113.0 437.286194 20.0 720.497375 15.0 721.501221 11.0 722.514221 999.0 723.517517 325.0 724.521118 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330857 PEPMASS=607.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 428.329 Da; putative annotation: N/A; putative formula: C28H44O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098414_n:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330857 SCANS=9318 59.012501 999.0 71.012497 597.0 76.078102 138.0 85.028 145.0 89.023003 632.0 95.085098 124.0 101.022903 536.0 113.023003 258.0 115.7174 133.0 117.773201 142.0 119.033501 178.0 132.133194 133.0 151.075195 447.0 165.966904 128.0 319.00589 120.0 325.185303 451.0 427.323486 779.0 607.384521 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330858 PEPMASS=499.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 350.1368 Da; putative annotation: N/A; putative formula: C13H19N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096840_n:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330858 SCANS=9319 50.086601 78.0 50.401699 78.0 54.305698 90.0 58.483002 84.0 59.012402 725.0 61.5951 103.0 63.269199 90.0 63.927502 87.0 67.005997 116.0 67.983398 92.0 68.589302 100.0 69.608597 108.0 71.012199 421.0 72.991203 146.0 75.232697 107.0 85.027901 167.0 89.022697 411.0 99.902603 121.0 126.625999 101.0 137.022705 123.0 153.054306 144.0 157.086395 111.0 231.101807 232.0 246.125702 250.0 268.285614 107.0 273.115814 130.0 349.130005 474.0 367.137909 128.0 439.089203 162.0 499.181396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330859 PEPMASS=529.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorogenic acid, methyl ester (delta mass: 162.0306 Da; putative annotation: Caffeic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330859 SCANS=9320 133.028305 87.0 134.036301 34.0 135.0439 999.0 136.046997 16.0 137.023193 14.0 161.0233 772.0 162.026306 10.0 179.033905 975.0 180.037506 19.0 349.092712 46.0 367.102997 157.0 529.13269 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330860 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 198.0895 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330860 SCANS=9321 51.2747 65.0 55.017601 79.0 57.0331 151.0 59.012402 545.0 59.937199 75.0 59.940498 55.0 71.012299 440.0 72.991798 104.0 75.007301 237.0 77.757103 62.0 85.028099 926.0 89.023102 86.0 95.012497 239.0 99.007301 237.0 103.002502 92.0 113.023003 835.0 115.002602 76.0 117.018204 71.0 129.018906 74.0 135.871094 61.0 143.219696 67.0 146.960403 79.0 153.090805 715.0 168.646393 72.0 174.955597 91.0 175.024002 120.0 179.070602 162.0 183.330994 70.0 189.960999 64.0 197.081207 999.0 238.843307 77.0 293.068115 133.0 293.103485 88.0 373.062805 90.0 373.113312 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330861 PEPMASS=253.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 164.068 Da; putative annotation: Massbank:RP022913 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-1-E057_IR002_141:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330861 SCANS=9322 59.012199 999.0 68.6334 76.0 68.939301 79.0 71.012199 654.0 72.991302 194.0 73.027603 93.0 83.093498 77.0 85.027397 105.0 89.022499 132.0 100.510002 84.0 101.022598 382.0 113.022797 140.0 161.044205 172.0 193.054901 175.0 218.050507 91.0 237.987 111.0 253.091797 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330862 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 144.042 Da; putative annotation: 3-Hydroxy-3-methylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330862 SCANS=9323 54.679798 110.0 56.449699 108.0 57.033298 689.0 59.012501 999.0 70.8759 170.0 71.012497 336.0 78.685402 122.0 89.023102 237.0 99.0438 618.0 101.023003 209.0 107.653198 131.0 112.721199 125.0 125.023003 168.0 130.288498 108.0 137.8358 124.0 151.059601 260.0 188.452499 122.0 193.070206 138.0 295.104187 418.0 295.227509 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330863 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 176.0324 Da; putative annotation: D-Galacturonic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:39 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330863 SCANS=9324 59.012501 999.0 71.012604 609.0 72.991699 175.0 73.028099 84.0 78.957901 299.0 83.012802 83.0 85.028198 424.0 87.0075 367.0 89.0233 165.0 95.012604 166.0 99.007698 85.0 101.022903 313.0 113.022903 565.0 117.239197 76.0 119.0336 141.0 123.008003 84.0 135.286194 84.0 175.023697 397.0 179.055206 123.0 193.035797 140.0 202.296997 102.0 215.011703 88.0 293.088196 543.0 295.065094 101.0 295.585205 82.0 337.077301 453.0 355.088104 216.0 397.099091 199.0 439.112305 123.0 457.120087 221.0 492.054108 93.0 517.140198 994.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330864 PEPMASS=965.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 786.3673 Da; putative annotation: Rebaudioside B; putative formula: C38H58O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A10_628:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330864 SCANS=9325 55.0182 57.0 57.033798 50.0 59.0131 618.0 69.033897 32.0 71.013199 368.0 73.028999 62.0 83.013298 102.0 85.028999 196.0 87.008301 19.0 89.024002 103.0 89.261902 21.0 89.267998 48.0 95.013496 63.0 97.029404 32.0 99.008598 43.0 101.0242 129.0 111.008797 14.0 112.016502 42.0 113.0243 176.0 119.034798 33.0 125.024597 33.0 143.035004 30.0 145.685501 11.0 161.045593 23.0 183.182404 11.0 242.077606 12.0 274.208405 14.0 317.174591 22.0 317.212097 519.0 408.574402 12.0 413.23291 157.0 431.240692 16.0 443.2435 18.0 461.254089 38.0 479.265411 167.0 641.317871 148.0 695.916321 16.0 803.369812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330865 PEPMASS=501.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 160.0378 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330865 SCANS=9326 52.1339 22.0 54.006802 20.0 54.554001 21.0 55.0182 26.0 55.939999 23.0 55.967602 22.0 59.010201 36.0 59.013199 999.0 59.016399 34.0 60.0163 22.0 61.987801 49.0 63.191399 21.0 69.562897 20.0 71.013397 317.0 72.0009 23.0 72.9925 55.0 73.024803 29.0 73.028999 857.0 74.7276 21.0 83.013603 48.0 85.029404 85.0 86.781601 27.0 87.008499 886.0 89.0242 140.0 92.041397 102.0 93.694702 24.0 95.888 23.0 99.925797 49.0 101.021797 690.0 107.424698 25.0 113.016197 136.0 116.916397 326.0 117.007401 36.0 119.019897 50.0 124.367599 25.0 125.009903 50.0 136.185806 25.0 143.021606 125.0 155.336197 26.0 161.033295 54.0 174.472305 26.0 276.339905 26.0 323.097809 252.0 336.299103 28.0 341.10849 40.0 494.126404 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330866 PEPMASS=447.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 106.0415 Da; putative annotation: 3-Hydroxybenzenemethanol; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330866 SCANS=9327 55.0182 18.0 57.033798 27.0 58.005199 27.0 59.013199 172.0 69.033997 10.0 71.013298 409.0 72.992599 34.0 73.029099 40.0 83.013603 54.0 85.029198 239.0 87.0084 70.0 89.0242 211.0 93.034401 209.0 95.013603 36.0 97.029198 40.0 99.008698 140.0 101.024399 192.0 109.028999 11.0 111.008797 13.0 113.024399 244.0 119.034897 85.0 121.020401 18.0 121.029404 913.0 123.045097 999.0 125.024399 65.0 131.034698 21.0 133.029297 11.0 137.024506 21.0 139.040497 11.0 143.035004 121.0 153.055603 28.0 155.035095 24.0 161.024506 20.0 161.045395 152.0 179.056305 80.0 203.055893 19.0 221.066406 72.0 245.066498 64.0 263.077209 77.0 285.042694 10.0 323.098297 302.0 341.106689 10.0 447.085693 11.0 447.14801 41.0 447.218506 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330867 PEPMASS=581.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 404.1318 Da; putative annotation: Yopaaoside C; putative formula: C17H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330867 SCANS=9328 55.385101 48.0 57.033199 110.0 59.012501 353.0 59.182499 47.0 62.447201 52.0 64.576302 59.0 65.281403 49.0 66.120598 52.0 67.017601 58.0 68.996902 95.0 69.033096 98.0 71.012497 314.0 72.9916 58.0 75.007301 354.0 85.028198 149.0 87.007401 151.0 98.653603 51.0 99.0075 93.0 101.022903 94.0 109.305603 50.0 111.007301 999.0 119.033401 75.0 121.028099 56.0 129.017899 109.0 143.8255 48.0 159.028503 50.0 160.394501 48.0 173.008408 68.0 177.0392 339.0 195.049698 96.0 223.061905 66.0 307.224915 54.0 343.10321 50.0 419.120605 80.0 581.172424 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330868 PEPMASS=681.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 82.0003 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_69.11:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330868 SCANS=9329 100.935699 11.0 152.996201 89.0 241.011505 111.0 277.219788 129.0 283.265106 273.0 315.0466 37.0 315.062408 18.0 355.023987 19.0 419.250793 41.0 565.243591 11.0 599.318787 999.0 607.403015 18.0 621.302917 19.0 681.27063 14.0 681.343079 24.0 681.366394 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330869 PEPMASS=415.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.1714 Da; putative annotation: N/A; putative formula: C14H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330869 SCANS=9330 59.013302 88.0 66.826401 24.0 68.1465 24.0 71.013397 108.0 72.992798 36.0 75.008598 135.0 85.029404 217.0 87.008202 36.0 89.024399 42.0 95.013496 57.0 99.008301 78.0 103.003304 39.0 113.0177 38.0 113.024399 546.0 117.0187 58.0 127.518997 27.0 129.018906 53.0 133.351501 28.0 157.013504 52.0 162.2827 29.0 175.024796 170.0 193.034805 120.0 221.157104 36.0 239.127899 115.0 239.165405 500.0 299.816101 28.0 331.464294 26.0 353.194885 31.0 415.201385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330870 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330870 SCANS=9331 52.764198 117.0 56.0144 147.0 58.379101 135.0 59.0131 535.0 67.259903 134.0 71.013397 999.0 73.029099 192.0 85.029099 498.0 89.0243 605.0 94.950104 146.0 101.024399 748.0 105.056099 169.0 113.0243 278.0 155.490005 197.0 161.045303 546.0 162.9496 143.0 197.538605 174.0 221.004807 164.0 267.10849 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330871 PEPMASS=577.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 250.0351 Da; putative annotation: N/A; putative formula: C10H2N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330871 SCANS=9332 59.013199 81.0 63.391499 68.0 65.673302 53.0 71.532799 52.0 75.951797 54.0 80.0867 62.0 83.049797 263.0 91.911797 130.0 91.914902 183.0 95.695 55.0 100.054802 56.0 101.024101 74.0 101.660103 58.0 109.029404 97.0 113.024696 120.0 121.029701 403.0 130.0634 66.0 130.154907 64.0 130.7939 59.0 133.443802 61.0 139.976303 58.0 144.151306 67.0 147.045303 90.0 150.287292 59.0 157.562302 65.0 172.703705 59.0 176.0746 70.0 178.844299 59.0 179.071503 114.0 189.8759 56.0 205.086899 811.0 230.004303 62.0 260.246094 69.0 272.802399 67.0 327.123596 999.0 328.127106 266.0 338.298706 80.0 356.743011 68.0 367.086304 105.0 369.102386 255.0 370.106293 121.0 435.732391 64.0 445.20929 65.0 450.969788 64.0 461.335907 73.0 493.208588 100.0 531.155273 272.0 532.161316 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330872 PEPMASS=1055.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 632.1887 Da; putative annotation: N/A; putative formula: C26H36N2O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330872 SCANS=9333 109.029503 55.0 111.045197 88.0 121.029503 431.0 123.045197 151.0 137.024399 164.0 155.035004 207.0 161.045593 25.0 285.098114 18.0 317.087799 21.0 405.119202 125.0 421.114288 16.0 423.1297 273.0 509.145508 38.0 527.155579 999.0 561.161316 36.0 631.181885 200.0 665.187317 73.0 769.213318 12.0 1055.316284 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330873 PEPMASS=967.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 544.1573 Da; putative annotation: N/A; putative formula: C19H32N2O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330873 SCANS=9334 109.029503 81.0 111.045197 126.0 121.029503 201.0 122.037399 90.0 123.045197 107.0 127.0401 11.0 135.045303 16.0 137.024506 205.0 138.032303 19.0 139.0401 299.0 153.019394 20.0 155.035004 241.0 161.024506 10.0 161.045593 49.0 163.0401 10.0 202.078796 88.0 205.087006 23.0 215.071396 29.0 233.081894 27.0 281.066711 17.0 283.082611 15.0 285.098114 31.0 301.092987 14.0 317.087708 32.0 387.10849 81.0 405.11911 108.0 421.114594 16.0 423.129608 412.0 431.098511 11.0 439.124512 139.0 439.160889 50.0 517.171692 19.0 527.155823 57.0 543.150513 999.0 561.161194 64.0 681.181885 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330874 PEPMASS=386.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 176.1223 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330874 SCANS=9335 59.0135 18.0 80.9655 38.0 86.0075 21.0 89.0242 14.0 94.979897 30.0 111.012398 32.0 123.031403 123.0 125.027199 26.0 128.017899 155.0 130.088303 39.0 131.069901 122.0 139.026993 49.0 142.034805 82.0 142.089706 18.0 147.069702 37.0 149.046707 47.0 154.124298 28.0 163.069397 49.0 165.061493 39.0 174.092407 35.0 176.069107 20.0 181.056107 21.0 185.047195 31.0 186.124298 52.0 187.024994 21.0 190.060196 32.0 192.104294 999.0 192.137497 11.0 194.117493 21.0 201.037292 103.0 201.127594 32.0 208.110199 11.0 210.113403 790.0 213.061798 33.0 254.102203 122.0 326.170593 124.0 356.233704 101.0 386.184814 30.0 386.228912 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330875 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330875 SCANS=9336 57.033501 91.0 59.012798 79.0 71.012802 74.0 72.992104 12.0 73.028603 30.0 75.007797 55.0 83.012802 14.0 85.028503 213.0 87.007698 61.0 89.023399 165.0 90.026901 17.0 91.027603 69.0 94.0289 54.0 97.028503 11.0 99.007797 230.0 101.023399 28.0 103.002502 12.0 108.044502 10.0 111.007797 21.0 113.023399 14.0 129.018402 999.0 130.021805 18.0 131.034302 12.0 141.018707 18.0 159.029099 116.0 176.968994 18.0 177.039902 299.0 179.082306 11.0 191.018997 45.0 194.979904 16.0 195.050293 33.0 220.701797 10.0 223.026901 15.0 223.0457 79.0 223.071594 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330876 PEPMASS=293.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 114.051 Da; putative annotation: N/A; putative formula: C6H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330876 SCANS=9337 59.012798 652.0 61.987202 124.0 64.387497 97.0 70.416 85.0 70.820702 97.0 71.012703 786.0 82.937401 89.0 85.028503 174.0 87.007599 435.0 89.023499 999.0 101.023598 250.0 113.023399 979.0 119.033997 141.0 119.7201 101.0 125.024002 92.0 130.647507 110.0 131.033997 277.0 139.028107 109.0 139.039001 98.0 143.034103 303.0 149.045105 117.0 161.044998 785.0 199.061203 436.0 208.974792 102.0 213.252594 93.0 247.081802 163.0 293.087585 542.0 293.113495 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330877 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330877 SCANS=9338 51.757401 13.0 56.6978 13.0 57.0336 17.0 59.012798 179.0 64.408997 14.0 66.381302 15.0 71.012802 88.0 73.028397 33.0 76.413696 13.0 79.527702 12.0 85.028503 164.0 86.130203 12.0 89.023399 307.0 89.862 15.0 94.0289 29.0 101.023399 179.0 108.044601 30.0 113.0233 54.0 115.039101 17.0 131.034302 110.0 143.033295 14.0 145.049805 22.0 161.044693 23.0 163.060394 999.0 163.083405 19.0 205.071304 16.0 221.728806 26.0 251.074997 21.0 251.109695 98.0 251.138504 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330878 PEPMASS=515.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 366.117 Da; putative annotation: N/A; putative formula: C15H26O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330878 SCANS=9339 59.012798 416.0 59.573799 57.0 67.718201 54.0 71.012901 201.0 73.028397 125.0 81.434998 67.0 89.023399 999.0 101.023598 427.0 113.023399 238.0 119.034401 82.0 128.034393 818.0 131.034195 476.0 143.033096 62.0 146.0457 121.0 149.044495 68.0 161.044601 96.0 171.265305 61.0 185.055801 66.0 191.055496 73.0 221.066498 256.0 239.067596 315.0 257.078888 70.0 263.079193 60.0 266.113403 63.0 301.130615 60.0 358.384003 55.0 515.161499 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330879 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330879 SCANS=9340 50.466301 38.0 59.012798 977.0 61.9874 76.0 71.012802 398.0 73.028503 432.0 83.013 94.0 85.028603 103.0 87.007896 318.0 88.208298 34.0 89.023499 809.0 101.023499 840.0 103.039299 55.0 111.491096 33.0 113.023598 186.0 119.034302 35.0 125.023598 76.0 128.034393 85.0 131.033905 237.0 137.7444 38.0 143.034103 199.0 149.045197 45.0 151.9534 38.0 157.049896 244.0 159.029297 145.0 161.045197 294.0 169.095001 39.0 173.101196 76.0 181.097504 50.0 221.005005 35.0 225.089203 74.0 227.831406 36.0 233.066696 384.0 247.083405 118.0 251.078598 256.0 293.087585 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330880 PEPMASS=719.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 570.1833 Da; putative annotation: N/A; putative formula: C33H34N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330880 SCANS=9341 55.829899 247.0 59.012901 375.0 61.1595 277.0 71.012901 379.0 85.028801 265.0 89.023399 999.0 101.023499 440.0 111.007797 376.0 113.023201 743.0 115.350197 298.0 128.034302 914.0 131.034103 702.0 149.044693 263.0 172.608002 272.0 191.057205 441.0 222.023193 346.0 261.108704 351.0 320.645691 279.0 323.099792 379.0 344.642212 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330881 PEPMASS=381.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 202.0843 Da; putative annotation: N/A; putative formula: C9H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H5:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330881 SCANS=9342 52.042301 31.0 54.224499 31.0 55.439602 26.0 57.033901 61.0 57.2626 28.0 58.005199 28.0 58.883598 27.0 59.010601 51.0 59.013302 531.0 65.342903 31.0 71.013298 230.0 72.992699 72.0 73.029099 56.0 73.897598 36.0 75.008301 91.0 75.519501 31.0 78.1614 32.0 78.958504 74.0 85.029297 60.0 89.024399 180.0 97.029099 33.0 97.0662 39.0 99.007004 47.0 99.045303 93.0 101.024399 149.0 107.432098 32.0 111.007401 61.0 111.081596 45.0 113.024696 107.0 113.061096 51.0 125.0242 45.0 129.018402 42.0 131.071594 48.0 139.076401 166.0 141.017502 123.0 141.055801 94.0 149.026596 35.0 153.017303 385.0 157.087296 334.0 159.066895 74.0 161.0466 32.0 161.081696 46.0 162.822601 33.0 165.017502 128.0 175.097702 270.0 179.056198 48.0 183.066193 93.0 201.037903 60.0 201.077103 999.0 201.113495 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330882 PEPMASS=228.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-nonster-Brachy-1-426_IR02_029:scan:3810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330882 SCANS=9343 70.029602 38.0 74.024696 102.0 93.906197 24.0 98.025299 26.0 104.035797 41.0 107.884003 23.0 116.035301 181.0 146.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330883 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 120.0422 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330883 SCANS=9344 59.012299 263.0 71.012299 219.0 72.9916 77.0 73.027802 47.0 75.007103 63.0 78.957603 163.0 85.028099 79.0 87.007004 75.0 89.022903 999.0 92.926498 745.0 94.9235 941.0 96.958603 382.0 99.007004 95.0 101.022697 161.0 111.007401 55.0 113.022697 114.0 115.002098 59.0 119.033699 140.0 123.043999 58.0 125.023499 56.0 126.903702 283.0 127.002296 193.0 128.033905 99.0 129.017899 62.0 131.033493 69.0 133.013107 188.0 137.022903 55.0 141.017899 73.0 143.044693 94.0 149.008102 215.0 149.044296 217.0 150.885406 75.0 152.882599 66.0 152.916306 168.0 152.927002 48.0 157.013 72.0 170.882996 115.0 171.029099 73.0 178.896606 130.0 179.034302 57.0 195.051407 68.0 197.045303 58.0 208.906494 95.0 210.922195 45.0 232.848495 102.0 232.884094 161.0 250.855301 106.0 268.934906 89.0 269.030914 160.0 269.067993 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330884 PEPMASS=898.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 557.1807 Da; putative annotation: N/A; putative formula: C31H31N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330884 SCANS=9345 73.030197 15.0 89.026299 15.0 97.028603 22.0 101.022598 67.0 143.031296 63.0 149.0448 15.0 160.549896 15.0 161.047104 999.0 179.054001 307.0 214.044907 264.0 263.075806 113.0 281.094788 53.0 323.092896 15.0 341.111206 950.0 401.139191 47.0 556.164673 138.0 623.211609 22.0 683.234192 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330885 PEPMASS=511.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330885 SCANS=9346 55.017399 18.0 57.0331 45.0 58.004601 45.0 59.009399 16.0 59.012501 634.0 69.033096 35.0 69.166702 67.0 69.170898 59.0 71.012497 513.0 72.9916 16.0 73.028099 63.0 83.012703 18.0 85.028198 199.0 87.007301 37.0 87.043701 20.0 89.023003 175.0 95.012497 28.0 96.7761 22.0 96.781502 34.0 97.028397 26.0 98.966202 17.0 101.023003 357.0 113.022903 150.0 119.0336 62.0 125.023201 25.0 131.033401 44.0 141.126999 50.0 143.033997 27.0 145.049103 69.0 161.044601 81.0 163.060104 232.0 165.127197 18.0 171.137894 134.0 179.055099 43.0 181.070206 155.0 185.099899 30.0 185.117096 999.0 185.134201 28.0 192.621796 16.0 199.132904 275.0 205.070404 132.0 209.116592 59.0 217.071594 22.0 227.128296 334.0 227.150604 20.0 257.138794 52.0 325.113708 957.0 330.195801 18.0 343.124512 434.0 511.238098 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330886 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 176.083 Da; putative annotation: N/A; putative formula: C5H13N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330886 SCANS=9347 59.011799 91.0 59.014 999.0 71.013802 281.0 73.029404 107.0 81.079201 73.0 85.029503 161.0 89.024498 206.0 101.024498 310.0 112.931602 79.0 113.024597 150.0 142.526596 110.0 159.551498 96.0 163.061798 165.0 165.092407 849.0 179.056595 147.0 179.1082 132.0 207.102707 178.0 307.369995 93.0 325.114685 356.0 333.666412 113.0 393.602997 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330887 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 163.0562 Da; putative annotation: N/A; putative formula: C8H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330887 SCANS=9348 57.033901 45.0 58.037201 11.0 65.002701 37.0 66.005997 18.0 81.034103 21.0 82.037498 13.0 83.013496 141.0 84.016899 52.0 97.029503 11.0 107.013901 66.0 108.017303 61.0 124.016701 14.0 125.024498 337.0 126.018402 13.0 126.027802 267.0 150.027405 12.0 151.003693 309.0 152.007202 332.0 168.006805 15.0 169.014008 71.0 170.017807 66.0 175.003601 18.0 176.007202 39.0 193.013596 12.0 194.017303 29.0 332.070587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330888 PEPMASS=577.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 236.1165 Da; putative annotation: N/A; putative formula: C12H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:13884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330888 SCANS=9349 59.013901 999.0 64.2491 220.0 71.014 344.0 72.6716 171.0 77.408798 160.0 89.0243 431.0 94.0299 418.0 101.024498 500.0 113.024101 229.0 124.040703 303.0 181.488098 166.0 221.064102 194.0 253.119705 531.0 254.123703 449.0 398.163605 412.0 412.185486 163.0 416.17099 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330889 PEPMASS=168.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330889 SCANS=9350 52.3918 74.0 54.4986 90.0 58.605202 84.0 59.501099 79.0 69.632004 76.0 73.173698 87.0 80.050301 556.0 82.308701 78.0 93.034103 97.0 93.142799 75.0 93.830101 82.0 94.037399 142.0 95.013496 91.0 96.044899 80.0 109.024597 180.0 109.029099 155.0 110.032204 272.0 121.028999 211.0 122.032402 124.0 123.044601 131.0 124.040298 940.0 124.048203 999.0 140.043198 146.0 168.030701 118.0 168.038101 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330890 PEPMASS=442.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 249.0115 Da; putative annotation: N/A; putative formula: C7H7NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330890 SCANS=9351 71.014397 83.0 72.993698 115.0 73.030098 32.0 83.014702 11.0 85.030197 155.0 89.0252 73.0 95.014603 46.0 99.009399 13.0 101.025398 118.0 103.004601 85.0 113.025497 406.0 131.036301 128.0 133.015701 38.0 157.015793 25.0 163.026596 31.0 173.4767 17.0 175.026505 50.0 193.037399 999.0 442.051514 60.0 442.195007 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330891 PEPMASS=544.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 395.1211 Da; putative annotation: N/A; putative formula: C18H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330891 SCANS=9352 51.569 191.0 58.211399 178.0 59.0126 999.0 60.347401 185.0 66.244904 182.0 68.614403 183.0 71.012703 755.0 74.737503 168.0 82.559502 190.0 89.0233 832.0 93.623199 208.0 101.023201 457.0 103.7155 172.0 113.023201 502.0 119.033699 358.0 123.193001 215.0 131.036499 976.0 144.081604 215.0 146.059799 899.0 150.785507 187.0 164.220901 235.0 173.759796 191.0 178.114197 196.0 180.368698 201.0 187.200897 214.0 218.081406 559.0 234.076599 631.0 256.096985 259.0 259.832092 207.0 319.401794 225.0 330.776794 233.0 331.356598 209.0 355.791992 206.0 362.533295 207.0 415.730988 267.0 481.131592 232.0 481.277313 188.0 499.818298 195.0 520.593323 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330892 PEPMASS=405.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 214.009 Da; putative annotation: N/A; putative formula: C12H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0113_1:scan:5817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330892 SCANS=9353 57.033298 10.0 85.028198 41.0 87.0075 68.0 111.007599 435.0 129.018204 47.0 154.997696 28.0 173.008499 110.0 191.018997 999.0 192.022507 23.0 405.029907 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330893 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 360.0835 Da; putative annotation: N/A; putative formula: C12H17N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330893 SCANS=9354 71.013603 212.0 80.904404 45.0 85.029503 176.0 89.024399 131.0 95.014099 150.0 100.631104 43.0 101.024696 57.0 102.092598 42.0 113.024803 999.0 143.035202 97.0 149.2565 47.0 161.046097 504.0 178.949997 55.0 179.056396 163.0 264.564392 49.0 340.727509 55.0 341.108398 320.0 426.248291 63.0 503.161285 278.0 584.604187 59.0 665.216125 507.0 827.269287 302.0 968.852417 69.0 989.319885 389.0 1025.299561 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330894 PEPMASS=370.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 63.9443 Da; putative annotation: N/A; putative formula: S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:5269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330894 SCANS=9355 74.025002 46.0 99.054298 172.0 128.036697 960.0 143.045807 999.0 153.069305 98.0 160.011703 101.0 167.041504 171.0 177.036896 106.0 179.0439 319.0 197.052399 74.0 210.086899 461.0 242.0457 124.0 254.079605 338.0 272.093506 569.0 288.067596 270.0 306.055695 93.0 306.079315 765.0 370.000092 153.0 370.027893 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330895 PEPMASS=450.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 109.0211 Da; putative annotation: N/A; putative formula: C4H4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330895 SCANS=9356 59.012299 73.0 61.9869 129.0 63.960899 241.0 64.968803 99.0 71.012398 58.0 73.028 59.0 89.022903 78.0 97.028198 40.0 101.023003 120.0 108.011101 999.0 113.022903 36.0 119.033897 35.0 143.033997 16.0 161.044693 49.0 179.055893 28.0 221.066193 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330896 PEPMASS=351.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methionine sulfoxide (delta mass: 187.0277 Da; putative annotation: N/A; putative formula: C3H5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330896 SCANS=9357 63.9618 40.0 76.969803 39.0 79.956902 47.0 100.040298 103.0 149.015198 11.0 164.038696 999.0 287.067993 26.0 351.066498 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330897 PEPMASS=493.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 300.209 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330897 SCANS=9358 59.012901 482.0 63.0644 224.0 71.012802 328.0 72.992302 662.0 78.759903 205.0 78.957703 205.0 85.028503 495.0 96.959 480.0 101.0233 308.0 103.002296 354.0 113.023598 747.0 116.927803 197.0 126.903999 999.0 131.034607 316.0 137.309204 230.0 193.034897 709.0 225.2229 244.0 225.245499 483.0 317.218689 235.0 493.247986 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330898 PEPMASS=238.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 59.9643 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:7_CA:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330898 SCANS=9359 55.380001 23.0 57.033699 33.0 57.861698 28.0 59.013 26.0 63.827999 27.0 135.032898 23.0 135.044205 834.0 151.112198 39.0 179.034302 999.0 181.039597 35.0 194.988205 168.0 195.1026 48.0 195.138901 65.0 210.895798 35.0 225.526093 30.0 225.548004 38.0 230.071503 28.0 238.979294 51.0 239.071503 84.0 239.094803 52.0 239.129395 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330899 PEPMASS=517.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 324.0867 Da; putative annotation: N/A; putative formula: C17H16N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330899 SCANS=9360 50.399502 14.0 51.586498 14.0 52.810799 14.0 57.030499 57.0 59.009998 225.0 71.009499 234.0 72.985001 22.0 72.988701 329.0 73.025002 369.0 75.314903 13.0 76.793503 16.0 77.393898 14.0 83.009201 33.0 85.024597 346.0 87.003799 70.0 89.019501 73.0 89.030502 83.0 92.295303 22.0 93.055 17.0 95.008598 88.0 99.003502 84.0 101.018898 178.0 113.0186 559.0 114.997597 90.0 119.028397 20.0 123.539703 16.0 127.133499 14.0 129.013199 85.0 129.958099 18.0 131.028397 319.0 132.034805 70.0 157.007507 152.0 171.637604 21.0 175.016998 399.0 175.039795 106.0 189.864502 16.0 293.075897 33.0 422.037598 20.0 517.121704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330900 PEPMASS=329.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 160.0489 Da; putative annotation: N/A; putative formula: C6H12N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330900 SCANS=9361 113.025902 270.0 118.951103 320.0 122.037201 999.0 122.105598 121.0 123.039703 403.0 135.304596 188.0 136.811203 110.0 138.904007 293.0 151.041199 331.0 160.892593 315.0 192.269608 171.0 215.397797 149.0 269.020599 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330901 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 504.1678 Da; putative annotation: N/A; putative formula: C23H28N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330901 SCANS=9362 101.023499 72.0 111.988701 17.0 113.023399 56.0 119.0345 32.0 119.043999 16.0 143.033997 43.0 148.735397 33.0 148.745102 65.0 148.756104 42.0 148.765594 37.0 161.044693 115.0 161.057693 18.0 173.548401 68.0 179.055206 252.0 186.024704 20.0 190.709305 20.0 221.065506 157.0 307.033112 27.0 323.098114 44.0 341.108093 71.0 383.116913 59.0 396.282715 24.0 438.452606 25.0 445.299713 25.0 467.726715 30.0 503.160706 999.0 504.16629 64.0 665.215576 90.0 937.721313 25.0 1007.328918 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330902 PEPMASS=717.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clovamide (delta mass: 359.097 Da; putative annotation: N/A; putative formula: C16H18N5OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_2987:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330902 SCANS=9363 97.829201 13.0 100.005798 15.0 109.524002 13.0 122.045502 11.0 126.022003 11.0 133.026001 26.0 135.045395 514.0 151.042007 29.0 160.039597 52.0 161.024002 299.0 178.051193 531.0 179.033005 82.0 187.035995 16.0 196.062805 73.0 204.082306 12.0 222.040894 715.0 242.072693 17.0 312.09201 11.0 314.1091 14.0 358.094696 999.0 359.091187 13.0 366.109192 16.0 520.692017 14.0 717.182922 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330903 PEPMASS=509.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate (delta mass: 255.0711 Da; putative annotation: N/A; putative formula: C7H17N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3214:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330903 SCANS=9364 98.627998 35.0 113.255302 14.0 120.046303 49.0 122.029099 51.0 148.038696 215.0 160.029404 26.0 178.054001 55.0 192.029907 157.0 204.030701 31.0 224.058594 167.0 236.056107 270.0 254.067001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330904 PEPMASS=977.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 489.29 Da; putative annotation: N/A; putative formula: C32H35N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_GG7_01_3141:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330904 SCANS=9365 85.032799 14.0 121.0672 11.0 124.040298 13.0 152.106293 14.0 154.083801 26.0 180.065201 83.0 197.080902 74.0 210.1138 26.0 231.137405 77.0 272.165314 17.0 290.176086 999.0 291.180298 70.0 488.26651 384.0 489.26651 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330905 PEPMASS=360.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 167.0351 Da; putative annotation: N/A; putative formula: C4H10NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330905 SCANS=9366 52.6968 86.0 53.405701 81.0 54.885101 86.0 54.981899 82.0 56.896801 97.0 59.013401 740.0 71.013397 225.0 72.992599 811.0 73.028801 139.0 85.028999 161.0 89.023804 212.0 95.1847 103.0 96.959801 166.0 99.670502 98.0 100.483299 89.0 101.0243 105.0 103.003502 184.0 103.507896 95.0 113.024498 774.0 131.034698 131.0 133.014206 200.0 140.595398 103.0 145.014496 145.0 154.997406 206.0 172.991592 999.0 186.988403 108.0 193.0354 712.0 237.700104 106.0 292.920898 139.0 360.071991 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330906 PEPMASS=379.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 200.0259 Da; putative annotation: N/A; putative formula: C7H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_10.111:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330906 SCANS=9367 59.012001 302.0 71.012001 180.0 73.027901 84.0 78.957703 49.0 79.958702 68.0 83.010498 105.0 85.028503 10.0 85.035004 20.0 89.0242 441.0 89.0336 21.0 92.939903 11.0 96.960503 491.0 97.030296 86.0 101.023598 222.0 113.023399 163.0 119.024696 12.0 119.038902 84.0 124.012001 12.0 125.0233 37.0 126.0252 25.0 129.865402 25.0 130.087097 999.0 130.579102 25.0 131.033997 38.0 132.044098 57.0 140.046906 39.0 143.037903 105.0 144.866898 53.0 155.996796 109.0 161.041901 167.0 169.057205 28.0 179.048996 44.0 179.057007 249.0 221.064194 228.0 263.041992 35.0 279.236206 55.0 297.093109 75.0 299.230896 38.0 299.255493 208.0 341.098694 141.0 341.113892 101.0 343.112091 162.0 361.130096 62.0 379.047302 21.0 379.071289 128.0 379.205811 309.0 379.221985 245.0 379.264404 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330907 PEPMASS=426.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 206.0861 Da; putative annotation: N/A; putative formula: C12H15OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330907 SCANS=9368 59.013199 474.0 61.987999 78.0 71.013496 210.0 72.992897 154.0 73.029099 97.0 78.959 168.0 80.965202 138.0 83.013901 185.0 83.050102 59.0 85.029198 212.0 87.008598 347.0 89.024498 192.0 95.051102 52.0 96.959999 482.0 97.029297 75.0 98.024399 58.0 99.009102 102.0 99.045197 53.0 100.040398 999.0 101.024399 276.0 103.003601 56.0 109.029602 73.0 110.976097 81.0 112.040703 670.0 113.024597 270.0 119.035698 89.0 124.041 90.0 125.025398 60.0 126.056396 59.0 127.871399 69.0 128.036407 183.0 140.036194 59.0 142.052002 163.0 150.056595 60.0 154.052597 107.0 157.865005 54.0 159.862503 69.0 160.843994 81.0 162.840607 300.0 202.074097 379.0 218.105194 52.0 232.100998 62.0 234.100693 63.0 350.286194 53.0 380.161285 722.0 388.953888 52.0 403.233612 53.0 409.084686 53.0 425.129913 73.0 426.114502 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330908 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0628 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330908 SCANS=9369 57.0336 63.0 59.012798 36.0 60.6548 29.0 62.485802 30.0 72.991997 61.0 74.849197 30.0 81.033501 49.0 84.783798 27.0 85.028397 999.0 93.033302 34.0 100.704903 30.0 125.023399 204.0 129.018295 146.0 133.028503 251.0 143.033905 62.0 147.0289 371.0 173.044601 57.0 177.018204 104.0 190.998199 32.0 191.018906 529.0 192.0056 106.0 195.028702 31.0 205.034393 454.0 206.0215 84.0 206.501099 30.0 207.029297 590.0 219.617599 35.0 220.788803 40.0 223.045303 531.0 303.501709 36.0 369.047089 31.0 369.082397 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330909 PEPMASS=709.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 354.0957 Da; putative annotation: N/A; putative formula: C19H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330909 SCANS=9370 54.539101 24.0 56.760502 21.0 57.033501 77.0 57.805801 25.0 59.012699 39.0 59.6549 22.0 67.259102 25.0 71.012703 25.0 71.525597 20.0 85.028397 999.0 90.192596 23.0 96.027802 22.0 112.052101 27.0 129.018295 183.0 147.0289 203.0 148.5896 22.0 163.039001 36.0 172.297302 25.0 173.009003 26.0 179.425903 23.0 191.018997 748.0 191.055496 45.0 195.2043 24.0 209.018997 39.0 209.029602 575.0 241.739304 27.0 303.498413 56.0 303.518188 35.0 339.107788 26.0 355.067413 286.0 417.089813 23.0 689.974792 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330910 PEPMASS=773.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 582.0873 Da; putative annotation: N/A; putative formula: C26H30O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330910 SCANS=9371 54.5331 39.0 55.6036 36.0 55.952 33.0 57.0336 74.0 63.728199 37.0 64.775803 36.0 64.879997 32.0 65.207901 36.0 70.216698 40.0 79.023903 35.0 81.450897 39.0 83.257401 39.0 85.028503 985.0 121.028603 64.0 122.036201 137.0 123.043999 44.0 125.010696 45.0 129.018402 200.0 133.028595 155.0 147.029099 360.0 149.023499 100.0 159.718094 42.0 173.007996 53.0 177.018494 55.0 185.825699 39.0 189.054993 56.0 191.018997 999.0 194.020706 123.0 209.029694 712.0 238.243607 44.0 369.001495 40.0 369.046692 187.0 370.054291 67.0 376.489288 37.0 510.045807 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330911 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 62.0371 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330911 SCANS=9372 50.837799 23.0 51.342201 21.0 51.888302 21.0 59.013599 175.0 61.273399 27.0 66.552399 24.0 69.4608 23.0 71.013702 121.0 71.929901 25.0 72.992897 57.0 75.008698 237.0 81.424896 23.0 85.029404 335.0 85.499199 26.0 87.008499 96.0 89.0243 61.0 92.063202 60.0 95.013802 75.0 99.008797 182.0 99.081596 156.0 103.003502 79.0 107.644699 24.0 109.029198 40.0 113.016403 50.0 113.024498 999.0 113.031097 16.0 113.0327 26.0 115.003799 70.0 117.019302 109.0 118.726402 27.0 129.019501 90.0 142.856903 30.0 155.071503 248.0 157.014496 52.0 175.024796 159.0 175.040207 187.0 182.166 31.0 251.056198 255.0 251.080597 27.0 251.093903 49.0 252.352707 31.0 263.114105 149.0 316.998413 27.0 331.043915 87.0 331.104095 475.0 331.140594 194.0 331.177094 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330912 PEPMASS=266.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_Val_10L_TP0_1:scan:3382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330912 SCANS=9373 72.009102 67.0 115.928299 28.0 147.045105 278.0 149.061096 31.0 163.150208 25.0 164.056396 48.0 164.071701 999.0 206.081497 42.0 220.641907 50.0 232.3181 26.0 266.10379 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330913 PEPMASS=1288.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1113.6372 Da; putative annotation: N/A; putative formula: C60H87N7O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330913 SCANS=9374 71.012299 103.0 72.9916 28.0 73.027901 12.0 75.007202 84.0 85.028 388.0 87.007202 59.0 89.022903 35.0 95.012299 125.0 99.007301 151.0 103.002098 54.0 111.007301 12.0 113.022903 686.0 115.001999 36.0 117.017799 52.0 129.017807 47.0 157.012894 17.0 175.023804 208.0 247.076096 14.0 248.083893 80.0 261.091187 10.0 275.071411 22.0 276.07901 999.0 291.102509 222.0 467.134705 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330914 PEPMASS=815.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroxy thaxtomin C (delta mass: 408.1435 Da; putative annotation: N/A; putative formula: C14H28N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330914 SCANS=9375 87.055 35.0 91.053802 15.0 97.039299 11.0 98.0233 26.0 107.048698 15.0 113.034401 40.0 115.049797 23.0 117.033096 53.0 126.005798 32.0 141.029297 982.0 147.044006 16.0 155.044693 26.0 159.054901 12.0 161.034607 81.0 162.055099 43.0 162.090897 10.0 164.070602 39.0 165.0737 13.0 169.0401 15.0 186.123306 29.0 190.086395 18.0 192.064896 12.0 210.124496 18.0 215.082306 148.0 227.083298 11.0 233.092606 110.0 239.019302 10.0 245.093597 17.0 261.099701 15.0 347.099487 38.0 376.184906 71.0 377.194611 77.0 403.270508 12.0 407.135986 999.0 437.147705 30.0 510.602692 11.0 735.794678 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330915 PEPMASS=229.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 56.9514 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330915 SCANS=9376 54.429699 138.0 60.543499 145.0 73.0289 385.0 82.984001 146.0 83.049698 241.0 93.033699 860.0 99.008499 287.0 99.044701 150.0 99.474701 154.0 102.572601 127.0 111.044197 422.0 115.002899 336.0 115.0868 265.0 133.013397 200.0 137.023407 300.0 155.034195 156.0 160.430099 125.0 173.044495 999.0 173.544601 550.0 187.107895 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330916 PEPMASS=349.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-iso-Prostaglandin A2 (delta mass: 15.9937 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330916 SCANS=9377 57.033001 11.0 59.012199 41.0 67.053902 15.0 83.048798 11.0 95.048103 21.0 107.048599 15.0 107.085503 17.0 109.064201 55.0 111.079201 19.0 113.095299 63.0 121.064903 16.0 127.075104 10.0 135.079803 26.0 137.059601 10.0 137.0961 11.0 149.095703 17.0 151.110397 16.0 155.069901 130.0 159.080307 12.0 161.095993 21.0 163.112 35.0 165.128006 38.0 169.086304 12.0 171.102005 13.0 173.095596 11.0 174.102203 13.0 175.111206 76.0 177.126297 116.0 181.086395 13.0 187.110397 14.0 189.126999 451.0 191.144302 17.0 195.138199 29.0 203.143295 21.0 204.113297 14.0 206.130493 44.0 207.102798 34.0 217.123001 12.0 217.159393 188.0 219.102798 13.0 233.116302 58.0 235.131195 69.0 243.173401 12.0 269.193115 14.0 271.206787 999.0 289.180786 14.0 289.213409 26.0 297.183685 15.0 315.194397 263.0 333.207794 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330917 PEPMASS=324.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytarabine (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_C:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330917 SCANS=9378 61.9869 98.0 67.028702 15.0 81.044197 39.0 91.028603 54.0 109.039398 999.0 110.034599 678.0 110.041801 22.0 119.015503 14.0 152.045395 155.0 192.0383 44.0 242.077896 267.0 281.020508 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330918 PEPMASS=631.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330918 SCANS=9379 59.411598 43.0 84.415802 51.0 85.525002 57.0 110.957901 50.0 121.059601 66.0 130.990906 81.0 148.424606 55.0 246.893097 57.0 252.016403 56.0 277.075897 55.0 283.024506 999.0 284.032806 95.0 285.040802 838.0 300.998291 143.0 307.022888 122.0 371.715088 51.0 410.328613 54.0 411.21579 68.0 417.081085 233.0 430.090393 975.0 431.096893 198.0 563.140381 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330919 PEPMASS=499.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 324.2303 Da; putative annotation: N/A; putative formula: C19H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330919 SCANS=9380 50.563099 101.0 56.394901 119.0 57.033199 130.0 59.012501 543.0 59.1693 106.0 61.1623 129.0 71.012398 381.0 72.991798 200.0 75.007103 638.0 78.835197 122.0 85.028 999.0 87.007202 262.0 91.864304 106.0 95.012299 213.0 99.007004 212.0 113.023102 771.0 113.029999 135.0 123.989998 132.0 135.0439 348.0 323.222412 335.0 331.914307 153.0 499.258209 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330920 PEPMASS=438.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 271.1027 Da; putative annotation: N/A; putative formula: C8H13N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330920 SCANS=9381 57.033199 35.0 59.012402 10.0 65.0019 19.0 81.033096 189.0 82.036499 57.0 83.012299 80.0 84.0158 17.0 92.177902 27.0 93.033203 133.0 94.036499 41.0 107.012497 15.0 119.049004 142.0 120.052399 71.0 123.0439 447.0 124.047203 203.0 125.023102 225.0 125.048599 74.0 126.026604 85.0 127.027901 50.0 135.044098 13.0 136.047501 13.0 149.023407 17.0 150.027298 11.0 151.002701 30.0 152.006393 15.0 167.033905 999.0 168.022293 11.0 168.037399 622.0 169.038696 379.0 170.041702 30.0 179.034103 87.0 180.037506 65.0 181.0392 54.0 189.055405 30.0 190.058105 12.0 229.085999 11.0 273.077087 614.0 274.080414 821.0 275.082703 868.0 276.085388 121.0 437.137512 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330921 PEPMASS=325.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330921 SCANS=9382 51.6987 107.0 59.012699 999.0 59.015202 196.0 71.012398 293.0 72.991798 758.0 73.028198 350.0 73.150597 131.0 80.4804 157.0 85.027901 336.0 86.460403 131.0 87.627899 140.0 89.022903 405.0 101.022903 397.0 102.072098 156.0 103.002403 260.0 113.023201 763.0 114.322403 150.0 131.033203 192.0 176.985596 235.0 193.034897 488.0 193.128296 147.0 217.847702 147.0 272.141815 160.0 291.622711 176.0 325.075287 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330922 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330922 SCANS=9383 57.033298 261.0 59.0126 897.0 61.719398 54.0 64.603897 61.0 66.446602 56.0 69.463997 132.0 69.468002 225.0 71.012497 281.0 73.6464 57.0 75.007401 232.0 84.069199 48.0 85.028297 83.0 89.023102 150.0 94.028297 77.0 96.778 93.0 99.007599 61.0 99.0439 203.0 101.023201 265.0 113.022903 89.0 124.039398 87.0 136.039001 216.0 151.059494 93.0 166.049393 167.0 237.060593 150.0 295.049988 72.0 295.103302 999.0 295.132904 137.0 295.227814 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330923 PEPMASS=634.921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 459.8965 Da; putative annotation: N/A; putative formula: C10H12N4O3S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:5987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330923 SCANS=9384 55.866001 30.0 59.012402 181.0 62.290501 29.0 66.131302 31.0 71.012299 43.0 75.007103 113.0 78.957603 39.0 85.027702 235.0 89.023102 52.0 89.767303 31.0 95.0121 112.0 99.007202 84.0 103.002098 83.0 110.939301 176.0 112.936302 99.0 113.022598 999.0 129.017395 45.0 129.611801 30.0 141.014999 118.0 142.960007 37.0 151.335907 38.0 168.048096 36.0 175.022995 351.0 188.646606 36.0 219.494507 42.0 219.538406 35.0 286.970215 316.0 288.968903 193.0 322.94809 441.0 324.944885 374.0 383.021698 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330924 PEPMASS=597.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.0634 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330924 SCANS=9385 59.013199 155.0 69.033997 29.0 71.013298 108.0 72.992699 10.0 79.018501 23.0 83.049896 294.0 85.029198 11.0 89.0242 201.0 93.034401 25.0 95.013702 25.0 95.050102 15.0 97.029404 38.0 101.024399 19.0 113.024498 23.0 123.008797 712.0 124.0121 46.0 125.024399 11.0 131.035004 13.0 139.003693 82.0 141.019394 132.0 151.003601 999.0 152.007004 70.0 169.014099 40.0 189.091995 777.0 190.095398 111.0 241.0354 12.0 295.133789 301.0 296.136993 67.0 301.056488 15.0 447.144409 269.0 448.147705 88.0 597.196411 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330925 PEPMASS=612.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 301.1866 Da; putative annotation: N/A; putative formula: C19H27NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:11013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330925 SCANS=9386 59.0131 23.0 70.630203 15.0 71.099899 20.0 71.850403 17.0 73.023102 18.0 78.958504 76.0 83.049698 178.0 85.0289 20.0 91.912804 42.0 93.034103 44.0 101.024101 21.0 101.0606 23.0 109.029198 19.0 112.985603 71.0 113.697601 20.0 115.076202 70.0 121.029404 204.0 122.0327 29.0 129.677094 20.0 147.134705 19.0 152.995895 54.0 158.292297 19.0 166.921204 23.0 168.043106 86.0 171.102798 88.0 183.138702 36.0 189.092407 40.0 197.118301 35.0 199.133301 21.0 199.337204 25.0 205.087006 367.0 206.090393 61.0 211.134094 93.0 224.069504 88.0 225.7146 21.0 229.144897 45.0 244.221603 19.0 278.618286 20.0 288.872711 26.0 311.128815 999.0 312.132385 351.0 313.135895 38.0 327.217987 132.0 328.222107 55.0 329.234497 170.0 341.233704 28.0 401.184387 22.0 552.294495 74.0 554.308472 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330926 PEPMASS=875.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 128.0717 Da; putative annotation: N/A; putative formula: C4H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330926 SCANS=9387 71.013901 57.0 87.011101 89.0 89.024002 93.0 99.010101 45.0 99.045799 837.0 101.024498 394.0 113.023903 531.0 113.061203 193.0 119.034103 247.0 125.025101 114.0 131.034195 116.0 141.054993 211.0 143.034897 409.0 159.031494 72.0 161.045502 885.0 171.065994 109.0 179.056 882.0 201.076401 94.0 203.054398 264.0 204.058304 70.0 221.066895 727.0 243.088501 48.0 245.065506 133.0 263.078888 264.0 303.107086 307.0 305.089691 197.0 323.097992 663.0 341.110107 310.0 345.121399 146.0 383.118713 47.0 423.1539 81.0 467.141113 406.0 468.143799 53.0 485.153687 997.0 486.153595 114.0 503.162506 312.0 567.191711 197.0 585.203308 196.0 629.192383 999.0 630.195923 71.0 647.203979 857.0 648.208679 153.0 665.214783 138.0 667.23761 58.0 729.24353 869.0 730.253418 148.0 747.257019 282.0 748.268311 54.0 829.303589 610.0 830.301392 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330927 PEPMASS=733.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 554.1483 Da; putative annotation: N/A; putative formula: C21H30O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_G7_n:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330927 SCANS=9388 53.0354 50.0 54.9762 49.0 56.137501 45.0 58.535801 48.0 59.012501 336.0 60.557598 50.0 70.300903 56.0 71.012497 318.0 71.152298 52.0 81.5252 56.0 87.0075 117.0 89.023201 999.0 97.074799 57.0 101.0233 662.0 113.0233 286.0 116.2062 67.0 119.033897 211.0 119.6632 56.0 123.5989 61.0 125.023399 170.0 143.033997 297.0 161.044601 208.0 165.016205 95.0 166.939697 61.0 179.055496 488.0 203.055801 85.0 221.066498 196.0 243.048904 164.0 249.149704 62.0 341.110199 86.0 383.120209 443.0 405.102814 167.0 630.496521 72.0 665.215515 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330928 PEPMASS=334.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylguanosine (delta mass: 37.9712 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330928 SCANS=9389 106.028702 17.0 133.017197 268.0 149.038101 61.0 150.042603 625.0 164.056702 85.0 296.10199 999.0 298.101105 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330929 PEPMASS=491.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 195.9853 Da; putative annotation: N/A; putative formula: C4H4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:10219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330929 SCANS=9390 50.535301 51.0 54.271099 59.0 54.799801 53.0 71.013199 66.0 72.704597 62.0 80.068604 57.0 83.049797 529.0 83.714996 59.0 86.335999 61.0 89.0242 154.0 96.918602 66.0 100.417297 57.0 112.985901 71.0 124.854103 70.0 125.024696 69.0 143.270004 73.0 157.014206 64.0 169.013901 337.0 189.091797 999.0 190.095398 136.0 215.034698 81.0 227.948898 63.0 265.984985 65.0 283.024506 207.0 285.040009 86.0 295.133514 436.0 296.136505 89.0 300.999512 75.0 312.027191 480.0 313.035187 673.0 314.038513 275.0 331.155212 126.0 340.12851 82.0 371.076904 72.0 412.092407 71.0 459.092804 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330930 PEPMASS=422.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 81.4611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330930 SCANS=9391 59.012501 191.0 71.012398 44.0 78.957603 16.0 80.963898 35.0 89.022903 147.0 94.923798 10.0 101.023003 48.0 113.023399 38.0 119.033501 79.0 131.033401 11.0 143.034195 36.0 152.995193 107.0 153.998199 17.0 157.123001 10.0 161.0448 59.0 179.055695 274.0 242.175903 35.0 283.265015 17.0 284.26709 43.0 340.204102 18.0 341.108185 999.0 363.090912 51.0 386.291687 110.0 422.223999 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330931 PEPMASS=423.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 244.0498 Da; putative annotation: N/A; putative formula: C13H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330931 SCANS=9392 44.996498 20.0 59.013302 203.0 69.032799 17.0 71.011902 322.0 73.027496 443.0 79.017097 10.0 81.031097 59.0 83.012802 92.0 85.026199 31.0 87.0047 47.0 89.021896 674.0 95.010803 13.0 97.028198 454.0 99.043098 13.0 101.022102 999.0 113.022102 214.0 115.037598 151.0 119.031403 219.0 125.023499 50.0 131.033905 31.0 143.032394 244.0 149.044205 40.0 161.042892 828.0 179.057007 391.0 221.066803 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330932 PEPMASS=402.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.7972 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:5681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330932 SCANS=9393 59.010799 999.0 60.011501 285.0 61.016201 285.0 61.986099 999.0 69.029198 285.0 71.011902 999.0 72.5299 285.0 73.016701 333.0 74.0289 285.0 75.028702 285.0 81.032501 285.0 83.015503 285.0 87.0037 285.0 89.018303 999.0 90.022202 285.0 91.250504 285.0 97.023201 999.0 99.036697 285.0 101.022797 999.0 102.023903 333.0 103.019997 666.0 104.437103 285.0 113.016998 666.0 115.033997 285.0 115.870598 285.0 119.0355 666.0 141.014206 666.0 143.035706 666.0 161.046799 333.0 162.061493 285.0 163.037994 333.0 179.0578 666.0 180.054001 333.0 181.047302 285.0 187.068405 333.0 191.0569 285.0 201.036804 285.0 211.998505 285.0 221.066498 333.0 222.072693 285.0 223.066498 666.0 224.121506 285.0 256.090088 285.0 261.134491 285.0 271.023895 285.0 271.162689 285.0 286.901886 285.0 302.923706 285.0 304.027893 285.0 324.099792 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330933 PEPMASS=1433.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 1092.315 Da; putative annotation: N/A; putative formula: C39H65O33P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330933 SCANS=9394 50.4972 174.0 50.903599 182.0 59.012402 248.0 67.186996 208.0 71.012497 459.0 73.657997 176.0 89.023003 898.0 90.252602 174.0 101.023201 503.0 102.339996 203.0 113.0233 336.0 119.033897 263.0 125.023399 367.0 136.010605 219.0 201.324707 203.0 207.672104 236.0 221.065598 239.0 323.097504 611.0 369.097687 999.0 401.627502 279.0 429.924194 250.0 917.459229 276.0 1306.881836 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330934 PEPMASS=409.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 248.1622 Da; putative annotation: N/A; putative formula: C12H24O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:7711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330934 SCANS=9395 55.017399 38.0 57.032902 61.0 58.004299 52.0 59.012199 338.0 71.008003 15.0 71.009102 11.0 71.012199 885.0 72.991501 66.0 73.027901 258.0 75.007103 15.0 76.085297 15.0 77.903801 15.0 78.957298 254.0 83.012199 121.0 85.027802 382.0 87.007103 75.0 89.022797 328.0 92.191101 57.0 95.012398 55.0 96.958504 335.0 96.968102 36.0 97.027397 42.0 99.007103 171.0 101.022797 992.0 101.029503 41.0 111.007103 94.0 113.022903 398.0 113.030899 19.0 115.038902 23.0 119.033501 32.0 121.0196 16.0 125.022697 61.0 129.017502 32.0 131.033401 307.0 138.969696 34.0 143.033401 45.0 149.044098 76.0 152.994507 890.0 159.0289 66.0 161.044205 355.0 171.005295 31.0 233.066193 35.0 234.673401 17.0 241.001694 218.0 255.231995 29.0 277.134094 27.0 277.165497 999.0 409.05011 68.0 409.153687 96.0 409.207611 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330935 PEPMASS=426.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 85.0167 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_H1_H6:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330935 SCANS=9396 51.694 57.0 52.486 48.0 54.075298 46.0 55.156399 48.0 71.013298 222.0 73.306999 50.0 73.319397 60.0 77.165703 60.0 84.008797 999.0 87.008102 58.0 89.024101 693.0 90.429199 55.0 101.024101 419.0 113.023903 130.0 119.034599 326.0 143.034393 71.0 161.044998 90.0 165.492294 60.0 173.459305 208.0 179.055695 793.0 185.629196 53.0 198.753204 49.0 204.001602 60.0 219.338394 58.0 221.066193 268.0 293.065887 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330936 PEPMASS=781.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306872 Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060093:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330936 SCANS=9397 257.045105 27.0 284.032501 13.0 285.040192 883.0 286.043304 71.0 327.050995 18.0 526.017578 29.0 526.065918 16.0 526.106812 10.0 635.161926 17.0 721.197327 39.0 722.201477 12.0 739.207825 999.0 740.210815 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330937 PEPMASS=527.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,7,8-Trimethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman (delta mass: 264.145 Da; putative annotation: N/A; putative formula: C10H16N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8446:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330937 SCANS=9398 124.0522 15.0 147.080307 12.0 149.0952 39.0 151.073898 11.0 201.125793 26.0 219.136902 29.0 245.120193 11.0 263.127197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330938 PEPMASS=785.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:7152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330938 SCANS=9399 52.407299 39.0 65.043602 43.0 66.976097 36.0 71.722397 42.0 72.013802 37.0 86.727303 41.0 87.582397 42.0 91.912399 129.0 125.0242 115.0 149.856201 56.0 163.039902 50.0 169.014206 256.0 173.045303 420.0 220.367599 43.0 234.555298 50.0 242.302994 42.0 245.008194 54.0 249.041595 46.0 273.003815 464.0 274.007599 71.0 275.019897 279.0 300.998688 999.0 302.002197 139.0 305.735901 48.0 321.023804 61.0 419.024811 83.0 426.079987 47.0 447.020111 139.0 543.970886 46.0 768.660583 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330939 PEPMASS=715.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 388.1731 Da; putative annotation: N/A; putative formula: C16H16N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330939 SCANS=9400 53.000099 46.0 55.622898 40.0 57.437302 42.0 59.013 49.0 59.653702 42.0 59.982601 48.0 60.917198 54.0 69.096703 51.0 83.049698 138.0 84.955101 47.0 92.753799 53.0 112.985703 132.0 114.958801 50.0 119.749702 51.0 121.029602 163.0 122.644699 60.0 129.317795 59.0 135.044998 198.0 150.702698 52.0 152.901398 56.0 155.511993 60.0 159.872101 50.0 162.772705 55.0 165.128296 152.0 169.013794 68.0 183.138901 219.0 203.071106 999.0 204.075302 59.0 205.086594 477.0 210.592102 64.0 227.128693 418.0 229.995499 62.0 242.184402 54.0 252.915604 54.0 265.106812 54.0 277.195892 51.0 325.107788 640.0 326.111511 169.0 327.123901 585.0 328.125092 77.0 346.432587 63.0 389.502991 58.0 406.348389 60.0 510.427094 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330940 PEPMASS=384.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 295.2263 Da; putative annotation: N/A; putative formula: C16H29N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330940 SCANS=9401 50.884201 92.0 56.411201 90.0 57.0336 92.0 58.024399 80.0 58.750401 87.0 59.012798 999.0 68.994698 123.0 71.012901 524.0 72.991898 231.0 73.028397 144.0 75.007698 94.0 83.049103 126.0 85.028198 185.0 87.007896 138.0 89.023499 811.0 95.049103 102.0 97.028397 154.0 99.044197 221.0 101.0233 274.0 109.028801 106.0 109.064796 91.0 111.044098 136.0 112.984596 374.0 113.023399 338.0 113.059898 121.0 115.0382 100.0 118.531403 78.0 119.033897 321.0 121.065102 85.0 123.043404 100.0 125.059502 142.0 127.039001 104.0 139.075699 118.0 151.075104 88.0 153.091797 97.0 179.055405 115.0 181.014008 443.0 220.652206 197.0 338.243805 445.0 363.652313 86.0 384.213715 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330941 PEPMASS=541.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 344.1313 Da; putative annotation: N/A; putative formula: C25H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330941 SCANS=9402 67.536499 13.0 69.786301 12.0 71.013397 20.0 123.008698 335.0 131.729904 14.0 137.038895 14.0 138.032196 808.0 153.055801 198.0 155.713699 16.0 166.998596 150.0 181.070999 17.0 182.022202 662.0 193.666504 14.0 197.045502 999.0 326.105591 15.0 359.098206 417.0 370.723511 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330942 PEPMASS=647.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lasalocid (delta mass: 57.9591 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool3_20230523054253:scan:6119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330942 SCANS=9403 96.097099 46.0 99.080498 70.0 104.435303 45.0 117.875397 42.0 121.065002 119.0 173.096207 133.0 191.1073 178.0 211.879196 44.0 224.963898 71.0 224.985901 78.0 235.097595 999.0 236.101807 86.0 305.036713 43.0 589.373901 520.0 590.377197 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330943 PEPMASS=809.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 634.345 Da; putative annotation: N/A; putative formula: C30H42N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330943 SCANS=9404 52.479599 64.0 59.012199 182.0 59.036999 50.0 63.771 54.0 71.012299 153.0 73.028099 56.0 75.007103 307.0 85.028099 449.0 95.012199 185.0 99.007202 192.0 99.632301 71.0 101.714104 62.0 103.569504 69.0 112.984497 365.0 113.023003 999.0 117.017799 136.0 127.852402 70.0 157.013596 95.0 161.920898 61.0 163.075104 473.0 175.024307 208.0 281.082794 69.0 429.377014 114.0 539.357178 78.0 605.405212 700.0 673.394897 212.0 738.993286 85.0 781.507324 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330944 PEPMASS=333.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Daidzein - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC5_1:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330944 SCANS=9405 65.003304 18.0 89.040398 15.0 91.0196 166.0 91.976601 12.0 117.036003 15.0 132.022903 143.0 133.030701 85.0 135.010193 18.0 167.050995 12.0 169.066803 18.0 180.058701 39.0 195.045898 65.0 196.054001 21.0 197.061798 11.0 208.053604 65.0 209.061295 15.0 223.040894 94.0 224.048294 20.0 253.050903 999.0 333.007599 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330945 PEPMASS=343.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 16.0196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Mayo042_pool_L_165_NEG_20Mar17_Lola-WCSH7906:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330945 SCANS=9406 201.099396 114.0 283.162903 12.0 294.159485 294.0 309.161987 779.0 310.953705 14.0 325.197113 106.0 327.178314 999.0 328.280396 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330946 PEPMASS=501.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 334.1264 Da; putative annotation: N/A; putative formula: C14H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330946 SCANS=9407 53.507198 29.0 57.0345 48.0 58.480099 26.0 59.013802 97.0 65.003502 32.0 68.795998 29.0 68.995697 55.0 70.178398 31.0 81.034599 284.0 83.013901 99.0 83.633598 37.0 93.034897 38.0 95.050201 39.0 113.059998 36.0 121.0298 40.0 123.045303 724.0 123.053703 65.0 123.483498 31.0 125.024696 106.0 126.360001 37.0 151.003693 41.0 167.035004 999.0 167.048904 64.0 174.3871 41.0 181.050507 214.0 191.035507 206.0 209.046005 109.0 456.066986 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330947 PEPMASS=483.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 142.0243 Da; putative annotation: N/A; putative formula: C10H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330947 SCANS=9408 59.013802 157.0 89.0242 45.0 101.0233 16.0 119.038101 31.0 140.005402 19.0 141.016403 308.0 145.100494 14.0 153.069 25.0 161.047501 30.0 168.027603 10.0 179.055695 72.0 184.074402 16.0 197.129898 39.0 222.122192 24.0 255.105698 19.0 257.049103 13.0 266.177795 33.0 281.125092 20.0 308.129303 28.0 341.108093 999.0 363.088287 84.0 366.169006 23.0 368.092712 15.0 395.217712 32.0 421.11441 25.0 421.674591 16.0 423.111908 243.0 438.208008 17.0 439.142487 42.0 465.218903 26.0 474.246185 17.0 482.714203 35.0 483.18869 66.0 483.208405 31.0 483.259491 330.0 483.295502 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330948 PEPMASS=487.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascofuranone (delta mass: 67.99 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330948 SCANS=9409 164.053802 110.0 197.002808 68.0 201.048401 59.0 233.458298 20.0 333.126587 69.0 419.164307 999.0 441.157501 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330949 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 13.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S086:scan:12167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330949 SCANS=9410 107.0411 127.0 108.017502 384.0 108.038803 128.0 113.022202 97.0 134.034393 143.0 134.058899 567.0 135.046204 999.0 146.060501 443.0 149.016296 150.0 164.046204 237.0 175.022202 163.0 177.012802 164.0 177.056 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330950 PEPMASS=389.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RZM_BESC-13-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run576:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330950 SCANS=9411 56.745201 41.0 60.3792 39.0 63.705898 43.0 64.438904 40.0 79.826698 49.0 80.084 45.0 82.944504 48.0 93.034302 68.0 108.021797 90.0 113.023903 68.0 121.029297 72.0 123.044899 257.0 125.024399 49.0 152.011307 154.0 155.496994 63.0 166.0271 141.0 167.034805 999.0 181.049103 61.0 194.077499 63.0 209.044998 222.0 281.08371 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330951 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_2_Col_Amb_0h_5ul_ddms2:scan:3458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330951 SCANS=9412 57.0336 134.0 59.012798 999.0 59.360199 59.0 61.556801 56.0 61.9398 55.0 71.012802 527.0 71.146301 58.0 72.699303 64.0 72.992203 67.0 73.028503 517.0 75.007698 118.0 80.528603 59.0 80.761002 59.0 80.958 62.0 83.012802 90.0 83.024101 204.0 84.027496 57.0 85.028503 194.0 87.007797 192.0 87.990097 64.0 89.016502 59.0 89.023399 121.0 91.658897 66.0 99.007896 114.0 101.023399 129.0 108.084297 61.0 108.987801 222.0 113.023499 292.0 129.018295 107.0 130.942795 106.0 135.200699 54.0 145.566406 61.0 151.112106 64.0 152.977905 219.0 161.096497 266.0 163.075897 105.0 164.872696 63.0 172.006302 61.0 173.829895 61.0 174.921295 113.0 178.062607 74.0 178.099106 54.0 179.107101 367.0 187.075302 66.0 193.122894 136.0 203.107193 718.0 206.0215 117.0 206.094604 284.0 212.157303 61.0 221.117996 606.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330952 PEPMASS=215.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 30.0073 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330952 SCANS=9413 82.029602 26.0 126.056702 10.0 128.035904 131.0 140.010895 18.0 141.067703 392.0 153.067703 265.0 167.046997 21.0 169.062805 11.0 171.0784 120.0 171.114594 18.0 185.057693 999.0 197.0578 18.0 215.011002 173.0 215.068298 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330953 PEPMASS=701.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200209_DOM_IB_SZ_2_neg:scan:79 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330953 SCANS=9414 62.800598 91.0 68.007301 83.0 70.169998 74.0 71.067001 86.0 74.391602 80.0 75.0952 73.0 81.159698 84.0 82.630699 76.0 82.726196 76.0 88.890602 79.0 90.329903 84.0 114.567703 84.0 119.731697 82.0 125.742203 81.0 128.444702 90.0 131.253204 82.0 153.605698 81.0 161.044098 198.0 168.927307 83.0 179.054993 255.0 182.641098 93.0 195.414505 98.0 204.752899 81.0 212.463303 87.0 220.597107 94.0 240.844299 91.0 266.470093 89.0 266.616394 87.0 323.095093 217.0 341.105194 340.0 374.374115 86.0 432.082611 83.0 441.325195 89.0 503.159698 400.0 541.626526 89.0 564.56897 82.0 593.642212 90.0 665.214478 387.0 701.184326 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330954 PEPMASS=417.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 238.1933 Da; putative annotation: N/A; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330954 SCANS=9415 55.017601 97.0 55.691799 77.0 59.012501 999.0 59.586102 77.0 71.012497 926.0 73.028 284.0 83.012497 127.0 85.028198 285.0 86.412697 77.0 87.007401 82.0 89.023003 401.0 95.012398 82.0 101.022903 563.0 113.022903 362.0 119.033699 154.0 161.0448 425.0 171.351395 81.0 190.549301 85.0 358.8638 87.0 417.253601 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330955 PEPMASS=384.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 216.0397 Da; putative annotation: N/A; putative formula: C16H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330955 SCANS=9416 51.587299 33.0 58.109402 31.0 94.028503 496.0 120.0439 131.0 122.022102 33.0 124.038803 98.0 125.052399 30.0 133.757004 31.0 136.039093 88.0 138.054596 90.0 166.049194 163.0 168.065308 999.0 276.50061 36.0 316.117615 145.0 323.698792 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330956 PEPMASS=490.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 149.0493 Da; putative annotation: N/A; putative formula: C7H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330956 SCANS=9417 59.013599 58.0 59.020401 58.0 71.016701 182.0 85.029099 20.0 89.024902 439.0 100.042099 130.0 101.025902 22.0 113.0242 242.0 119.033798 271.0 130.051697 123.0 131.041397 99.0 143.036194 155.0 145.058701 52.0 145.068893 52.0 146.044693 39.0 147.062103 131.0 148.0439 999.0 148.062607 211.0 149.050903 660.0 161.044693 137.0 179.055695 232.0 310.128296 38.0 341.111786 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330957 PEPMASS=596.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 45.9493 Da; putative annotation: N/A; putative formula: H-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-GM_n:scan:5238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330957 SCANS=9418 104.559898 56.0 108.937897 56.0 197.623306 73.0 237.221405 316.0 251.238403 166.0 262.633209 60.0 263.238403 245.0 268.2659 352.0 269.249207 202.0 271.210114 330.0 294.279999 999.0 305.030304 130.0 305.066803 116.0 310.276489 194.0 406.586914 54.0 502.498108 113.0 518.495728 106.0 520.509888 221.0 550.521912 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330958 PEPMASS=519.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 338.1723 Da; putative annotation: N/A; putative formula: C12H27N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-2-E039_IR002_311:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330958 SCANS=9419 55.0172 38.0 57.033001 23.0 57.973999 18.0 58.004299 34.0 59.012199 999.0 69.032799 18.0 69.0774 17.0 71.012199 595.0 73.027901 296.0 83.012299 83.0 85.027702 290.0 87.007103 186.0 87.043503 38.0 89.022697 199.0 95.011902 26.0 99.007202 28.0 101.022697 505.0 103.038399 89.0 113.022903 117.0 115.0383 105.0 119.033302 28.0 119.733902 19.0 127.0383 27.0 131.033493 112.0 143.0336 87.0 163.059692 213.0 205.070496 37.0 247.080505 27.0 313.166504 42.0 374.446808 20.0 392.7659 21.0 459.224304 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330959 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 226.0479 Da; putative annotation: N/A; putative formula: C10H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330959 SCANS=9420 55.017502 11.0 58.0047 18.0 59.012501 466.0 71.012398 234.0 72.991798 22.0 83.012299 15.0 85.028099 39.0 87.007401 14.0 89.023003 430.0 95.012604 22.0 101.023003 226.0 109.028198 12.0 113.023003 139.0 119.0336 183.0 123.0438 574.0 131.033295 11.0 135.043793 383.0 151.0392 11.0 153.019394 27.0 153.054504 999.0 195.029404 31.0 255.050598 12.0 315.108307 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330960 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 106.0176 Da; putative annotation: N/A; putative formula: C3H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:13230_NEG:scan:3003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330960 SCANS=9421 80.964699 77.0 85.229401 17.0 89.605598 18.0 93.334396 18.0 102.956703 76.0 106.040802 21.0 107.024803 38.0 132.020401 35.0 132.990799 27.0 133.052002 836.0 134.036102 94.0 138.122604 18.0 142.041 45.0 145.051895 177.0 154.993195 23.0 157.051193 26.0 158.036102 38.0 159.031296 999.0 169.051102 33.0 170.988007 30.0 171.012604 140.0 171.076706 37.0 174.999496 22.0 185.046906 300.0 186.042206 614.0 196.064194 26.0 201.079605 26.0 212.058105 970.0 238.998001 33.0 239.070496 614.0 239.094894 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330961 PEPMASS=713.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 372.0478 Da; putative annotation: N/A; putative formula: C12H23O5P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330961 SCANS=9422 71.012398 192.0 71.049004 20.0 72.970001 18.0 73.028198 27.0 79.854103 19.0 87.007301 197.0 89.023003 392.0 90.186897 19.0 99.0438 244.0 101.023003 239.0 113.023003 132.0 119.0336 196.0 125.023201 79.0 126.6567 24.0 128.034195 34.0 131.0336 39.0 143.033295 51.0 158.630493 23.0 161.044296 64.0 161.936203 22.0 179.054901 147.0 196.347504 25.0 341.108704 999.0 441.161011 25.0 485.150787 294.0 629.193176 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330962 PEPMASS=643.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 302.2179 Da; putative annotation: N/A; putative formula: C11H26N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330962 SCANS=9423 71.0121 213.0 71.048401 11.0 73.027901 16.0 82.952499 36.0 83.012199 12.0 85.027901 26.0 85.064201 21.0 87.007103 220.0 87.043404 11.0 89.022797 467.0 95.012604 11.0 99.043602 123.0 101.022797 253.0 109.064301 12.0 113.022903 150.0 113.059303 116.0 119.033401 207.0 125.023003 40.0 131.033493 33.0 139.0392 20.0 141.090698 14.0 143.0336 63.0 149.044098 14.0 157.013199 11.0 161.044296 53.0 179.055099 183.0 204.102097 13.0 341.109009 999.0 429.124908 23.0 441.162689 11.0 485.150513 58.0 499.16629 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330963 PEPMASS=569.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 390.1524 Da; putative annotation: N/A; putative formula: C17H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330963 SCANS=9424 52.1782 168.0 54.3274 190.0 57.169998 156.0 59.012501 978.0 69.677399 734.0 69.681198 356.0 71.012497 999.0 75.656898 176.0 85.028099 372.0 89.022797 267.0 93.302696 173.0 96.779198 456.0 101.022797 455.0 109.5662 176.0 113.022598 210.0 130.849701 176.0 137.810898 170.0 160.955093 181.0 179.054993 217.0 195.182999 197.0 290.084686 174.0 313.129089 465.0 349.923889 207.0 389.144196 364.0 398.107513 178.0 406.587189 176.0 437.89679 207.0 551.200012 293.0 569.20813 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330964 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (Z)-9,12,13-Trihydroxyoctadec-15-enoic acid (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330964 SCANS=9425 54.2966 55.0 61.558498 60.0 70.183899 56.0 70.962303 56.0 72.213203 63.0 74.503799 58.0 74.629402 69.0 97.950203 59.0 98.432701 56.0 109.315002 61.0 139.112595 172.0 171.1026 562.0 173.4758 64.0 183.139206 121.0 188.114197 70.0 211.133896 291.0 211.2892 60.0 293.211914 85.0 311.223297 183.0 329.233795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330965 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 11.9996 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0109_1:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330965 SCANS=9426 55.6222 42.0 59.0126 372.0 65.589302 44.0 68.997101 60.0 71.012703 466.0 71.823402 50.0 72.991997 252.0 73.028297 113.0 73.317703 41.0 75.007698 271.0 83.012604 52.0 87.0075 154.0 87.334801 59.0 89.0233 77.0 99.007698 266.0 101.023003 72.0 103.002296 47.0 107.443199 57.0 111.007599 158.0 112.986702 53.0 115.002602 999.0 117.018204 127.0 117.144997 50.0 120.989601 66.0 121.385101 50.0 124.987198 84.0 126.091499 141.0 127.002602 114.0 129.018204 206.0 131.070404 438.0 135.8703 55.0 142.997299 226.0 145.012802 175.0 154.997498 98.0 175.023697 206.0 203.737793 56.0 204.033203 81.0 204.791 129.0 204.989304 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330966 PEPMASS=286.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 117.8911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330966 SCANS=9427 65.161598 13.0 121.029404 70.0 136.016403 251.0 151.0401 999.0 180.544495 11.0 199.034195 15.0 207.129303 11.0 212.941101 18.0 213.987 54.0 214.004807 10.0 218.982101 14.0 226.920807 108.0 226.994003 38.0 240.935699 47.0 242.951797 755.0 243.023804 51.0 268.920685 26.0 272.032288 27.0 286.903809 16.0 286.931793 108.0 287.015198 93.0 287.056 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330967 PEPMASS=152.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 27.0102 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:7337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330967 SCANS=9428 65.010002 199.0 65.9963 67.0 67.029198 202.0 81.047096 999.0 95.024696 160.0 110.0261 172.0 111.019096 173.0 125.0383 873.0 134.042206 428.0 152.0401 912.0 152.086395 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330968 PEPMASS=631.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 482.1797 Da; putative annotation: N/A; putative formula: C24H34O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330968 SCANS=9429 55.5331 83.0 59.012501 993.0 59.9436 80.0 64.884697 81.0 65.444901 93.0 71.012398 680.0 80.654297 93.0 85.028 128.0 89.023003 999.0 90.325302 98.0 101.023003 146.0 112.984703 104.0 113.023201 132.0 121.655098 101.0 131.033707 240.0 140.009598 118.0 149.044006 198.0 151.037903 106.0 153.018997 119.0 155.033905 657.0 156.037994 207.0 166.062897 382.0 167.033798 283.0 179.071701 114.0 181.050095 223.0 195.065796 240.0 206.7164 102.0 207.086594 107.0 209.081894 183.0 235.097595 230.0 250.968399 108.0 261.111206 150.0 267.485596 105.0 294.681213 109.0 312.081696 135.0 313.082794 137.0 352.699188 128.0 371.151489 185.0 402.169891 289.0 406.16629 139.0 421.187012 594.0 553.229187 454.0 591.296814 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330969 PEPMASS=505.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 164.0467 Da; putative annotation: Methyl 2,4-dihydroxy-3-methylbenzoate; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330969 SCANS=9430 59.012501 203.0 69.642601 24.0 71.009201 25.0 71.012398 203.0 72.991501 129.0 73.028 70.0 85.027802 87.0 87.043404 53.0 89.022903 284.0 91.797203 34.0 91.802299 61.0 93.033096 59.0 97.218803 27.0 100.875298 26.0 101.022903 248.0 113.023003 266.0 119.0336 75.0 121.028198 135.0 121.892303 30.0 122.035896 73.0 123.0438 736.0 131.0336 81.0 135.043594 103.0 137.022903 54.0 139.038696 250.0 149.023193 999.0 149.042206 34.0 154.025604 38.0 161.022903 51.0 161.044205 47.0 167.033997 212.0 179.034393 89.0 181.050003 370.0 181.086502 58.0 193.050003 53.0 193.070404 61.0 194.0242 29.0 197.044296 73.0 209.045303 53.0 211.060501 44.0 221.067093 81.0 355.123291 50.0 505.150604 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330970 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 146.0581 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep3:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330970 SCANS=9431 59.013802 695.0 71.013802 469.0 72.993103 113.0 73.029404 130.0 78.959099 48.0 80.965103 157.0 83.013901 52.0 85.029503 208.0 87.008698 169.0 89.024399 765.0 96.960098 61.0 97.029503 45.0 99.008904 82.0 101.024399 256.0 109.029602 58.0 111.008797 49.0 111.045197 48.0 112.040497 44.0 113.024399 215.0 115.0401 55.0 117.019402 62.0 131.035004 210.0 139.0401 41.0 140.035294 150.0 149.045593 119.0 151.040405 51.0 158.978607 40.0 163.061203 697.0 164.9272 134.0 190.087708 50.0 201.070908 354.0 202.074097 42.0 202.078796 936.0 203.081894 58.0 203.086899 161.0 207.077805 85.0 207.113907 107.0 233.093201 80.0 251.067001 48.0 251.103806 249.0 251.140106 43.0 259.046112 49.0 277.083099 50.0 295.048615 126.0 295.058807 74.0 295.082886 108.0 295.093597 613.0 295.103699 999.0 295.129303 131.0 295.22821 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330971 PEPMASS=295.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 116.011 Da; putative annotation: L-(?)-Malic acid - 30.0 eV; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C10:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330971 SCANS=9432 57.033901 16.0 59.0131 232.0 68.995102 78.0 69.033897 57.0 71.013199 494.0 71.049599 55.0 72.992599 10.0 73.0289 15.0 75.008301 17.0 85.029099 25.0 87.008301 20.0 89.024002 394.0 97.029198 27.0 99.044899 109.0 101.0242 86.0 112.985603 169.0 113.024399 258.0 115.003601 999.0 115.040001 513.0 117.019501 12.0 119.034897 41.0 131.0345 18.0 140.986298 12.0 143.034897 240.0 145.050598 27.0 151.061493 10.0 159.029694 15.0 161.045898 15.0 163.061203 32.0 179.056396 41.0 181.072006 10.0 295.104492 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330972 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 314.1726 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330972 SCANS=9433 50.117802 88.0 54.7864 76.0 57.033199 219.0 59.012501 590.0 71.012398 363.0 72.508202 83.0 72.991699 350.0 73.028 115.0 75.007401 621.0 85.028099 999.0 85.771103 79.0 89.023201 179.0 95.012398 175.0 101.022903 107.0 103.002403 215.0 113.023003 938.0 123.406502 100.0 131.0336 105.0 133.497192 98.0 147.840805 97.0 157.011703 87.0 172.860504 95.0 193.034302 208.0 219.357101 84.0 325.90921 105.0 331.175415 673.0 373.672607 98.0 462.334991 100.0 480.491211 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330973 PEPMASS=372.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylleucine (delta mass: 113.0844 Da; putative annotation: 6-Aminocaproic acid; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:1_b1t1_blank:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330973 SCANS=9434 82.0289 14.0 112.039398 14.0 123.0317 11.0 127.0504 77.0 128.034393 519.0 129.102402 43.0 130.086395 999.0 136.112396 14.0 141.102493 14.0 143.118301 17.0 154.122894 10.0 156.065598 11.0 169.098007 13.0 169.133499 17.0 171.149704 88.0 179.118103 21.0 180.102402 149.0 181.134003 14.0 197.129105 300.0 222.124695 17.0 223.108597 62.0 240.135193 134.0 241.119202 328.0 256.201904 11.0 284.234894 22.0 310.213806 80.0 354.20401 85.0 372.213898 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330974 PEPMASS=841.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 662.3685 Da; putative annotation: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid; putative formula: C36H54O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_B_Nov_m33:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330974 SCANS=9435 59.008701 680.0 70.927002 43.0 71.0084 999.0 72.988197 31.0 73.024498 211.0 78.954903 136.0 79.953102 86.0 80.961403 70.0 83.010101 112.0 85.026299 330.0 85.9972 25.0 87.005997 274.0 89.021599 395.0 92.023201 72.0 95.012199 38.0 96.959297 152.0 96.968399 25.0 97.0289 20.0 99.007797 85.0 101.023499 518.0 101.614197 18.0 101.905296 19.0 113.023598 325.0 114.940498 17.0 119.034302 133.0 124.0065 30.0 128.034607 32.0 129.018097 21.0 131.034103 224.0 135.030502 239.0 136.033096 23.0 143.033798 29.0 152.995804 19.0 159.029099 70.0 161.0448 366.0 177.363907 18.0 179.056396 209.0 221.066193 382.0 263.076904 72.0 269.04541 21.0 296.616486 164.0 297.120605 64.0 391.300507 79.0 393.316193 20.0 455.31601 401.0 456.320709 85.0 514.283386 148.0 515.293884 26.0 828.985413 21.0 841.425293 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330975 PEPMASS=517.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 368.1834 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:9531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330975 SCANS=9436 57.471298 27.0 59.012402 546.0 61.9869 150.0 66.7948 27.0 71.012398 647.0 72.991699 30.0 73.028198 200.0 83.012802 31.0 85.028397 80.0 89.023003 999.0 97.028297 39.0 99.007401 343.0 101.023003 374.0 112.984398 44.0 113.023102 97.0 119.033997 36.0 119.945801 93.0 122.006203 37.0 125.023399 206.0 129.974503 32.0 131.034103 183.0 138.067307 47.0 139.075806 31.0 146.960205 98.0 149.044403 326.0 152.083206 279.0 153.091003 225.0 164.542007 37.0 174.955093 254.0 175.958801 90.0 176.961502 58.0 191.055099 143.0 205.122696 381.0 233.066299 140.0 234.070694 35.0 242.9431 76.0 243.948395 63.0 293.089111 142.0 517.22937 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330976 PEPMASS=1055.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 390.096 Da; putative annotation: Khelloside; putative formula: C19H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330976 SCANS=9437 54.5359 102.0 59.014 121.0 68.098801 91.0 69.235298 95.0 71.014099 227.0 72.993103 121.0 73.029602 421.0 85.0299 274.0 87.009201 354.0 89.024803 325.0 97.030098 256.0 97.113701 82.0 101.024803 624.0 113.025002 569.0 115.004097 123.0 117.373299 106.0 119.035797 117.0 124.926399 95.0 125.0243 198.0 131.036301 139.0 142.051697 91.0 143.035706 182.0 151.287399 102.0 161.046204 999.0 163.815598 97.0 175.025604 254.0 179.056595 419.0 221.067398 247.0 263.079193 193.0 297.356293 88.0 323.098602 156.0 341.112 125.0 383.121613 353.0 425.130798 245.0 503.160797 115.0 545.174683 286.0 587.184082 333.0 647.20459 247.0 707.229187 480.0 749.237122 386.0 775.906921 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330977 PEPMASS=467.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 246.0833 Da; putative annotation: N/A; putative formula: C21H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_posneg:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330977 SCANS=9438 55.018299 24.0 57.033798 23.0 57.034 35.0 57.034199 35.0 57.034401 22.0 71.013 30.0 71.013298 53.0 71.013603 70.0 71.013901 56.0 71.014198 33.0 72.9925 23.0 72.992798 36.0 72.993103 36.0 72.993401 22.0 75.0075 25.0 75.007797 67.0 75.008102 154.0 75.0084 249.0 75.008698 285.0 75.009003 199.0 75.0093 104.0 75.009598 25.0 85.028297 24.0 85.028702 72.0 85.029099 134.0 85.029404 194.0 85.0298 175.0 85.030197 106.0 85.030602 43.0 87.008904 22.0 95.013702 24.0 95.014099 27.0 113.023201 23.0 113.023804 43.0 113.024399 63.0 113.024902 57.0 113.025497 34.0 203.053894 24.0 203.055298 40.0 203.056702 47.0 203.058105 34.0 221.060806 42.0 221.062393 153.0 221.063904 455.0 221.065506 775.0 221.067093 999.0 221.068604 773.0 221.070206 453.0 221.071701 152.0 221.073303 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330978 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330978 SCANS=9439 54.8372 12.0 80.050598 19.0 80.405899 16.0 92.062202 19.0 96.044701 17.0 102.701202 13.0 108.0457 23.0 120.046303 16.0 124.039902 65.0 138.056 224.0 150.056 599.0 158.431702 17.0 168.066498 999.0 188.498093 18.0 217.285095 17.0 224.093094 57.0 224.129303 24.0 238.108398 65.0 241.696396 15.0 250.107803 77.0 268.093109 31.0 268.118988 789.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330979 PEPMASS=407.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.0407 Da; putative annotation: N/A; putative formula: C9H12O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330979 SCANS=9440 52.369202 14.0 59.013599 90.0 71.013702 55.0 72.992996 21.0 73.952599 12.0 74.995102 14.0 75.008797 101.0 75.012199 16.0 79.957001 42.0 85.029404 187.0 85.554901 15.0 87.008598 29.0 89.024002 18.0 93.034302 19.0 95.013702 60.0 96.9599 44.0 99.008598 72.0 103.0037 79.0 113.024399 635.0 115.003601 33.0 117.019203 38.0 126.790901 18.0 129.019394 44.0 151.076096 154.0 157.014206 24.0 165.893005 14.0 175.0242 171.0 193.0354 27.0 216.042694 88.0 217.003296 16.0 231.012695 16.0 231.033096 999.0 231.066101 172.0 231.105606 45.0 231.160507 78.0 258.224915 17.0 327.108887 200.0 407.058197 24.0 407.100403 26.0 407.138092 29.0 407.184509 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330980 PEPMASS=258.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 35.9791 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_5:scan:4295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330980 SCANS=9441 50.487598 42.0 59.012798 96.0 71.012703 58.0 83.013298 44.0 88.039398 63.0 95.470398 47.0 98.023003 44.0 100.039299 85.0 102.947701 55.0 110.023804 91.0 112.003197 68.0 112.984802 106.0 114.055 150.0 119.034401 64.0 123.031502 127.0 126.055298 54.0 130.086197 77.0 146.937698 108.0 154.991592 195.0 156.065903 79.0 174.998199 279.0 180.030106 101.0 196.076996 96.0 199.002106 49.0 214.085602 88.0 222.097794 999.0 223.100998 71.0 236.996704 44.0 238.992203 79.0 258.048798 73.0 258.076385 87.0 258.103912 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330981 PEPMASS=625.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 462.2833 Da; putative annotation: N/A; putative formula: C26H43N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330981 SCANS=9442 56.533798 22.0 58.004601 35.0 59.012402 458.0 71.012398 213.0 72.991798 66.0 73.028198 78.0 85.027802 89.0 89.022903 297.0 96.998703 41.0 101.023003 197.0 103.038696 321.0 119.033401 166.0 127.038696 59.0 145.0495 104.0 163.059998 999.0 170.270905 23.0 179.054993 138.0 253.217102 622.0 253.854004 20.0 415.271393 193.0 417.283112 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330982 PEPMASS=1139.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 810.4385 Da; putative annotation: N/A; putative formula: C47H70O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3031:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330982 SCANS=9443 97.034103 24.0 99.004898 32.0 121.031799 70.0 122.374397 24.0 135.041702 20.0 149.062302 16.0 163.073395 25.0 165.054901 441.0 177.055893 212.0 177.912201 12.0 178.057999 50.0 179.070602 405.0 182.270905 18.0 189.090103 27.0 223.092896 67.0 232.029999 33.0 275.091614 22.0 327.121307 108.0 327.174103 49.0 329.140808 865.0 330.142914 112.0 330.352386 23.0 331.148407 15.0 337.028503 25.0 455.3703 25.0 585.390381 18.0 601.345581 22.0 603.391724 999.0 604.404297 160.0 605.409424 16.0 647.415894 20.0 697.245117 18.0 807.426514 16.0 808.414429 34.0 809.421021 59.0 810.408081 16.0 811.423523 14.0 819.137817 14.0 823.41449 24.0 893.259583 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330983 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330983 SCANS=9444 55.331699 121.0 55.720501 120.0 59.012501 692.0 62.9114 144.0 65.6091 134.0 69.271004 120.0 69.274002 999.0 71.012497 541.0 73.028198 143.0 75.007401 195.0 78.957703 202.0 80.963699 182.0 83.012604 165.0 83.868202 127.0 85.028198 290.0 87.007599 135.0 89.023399 247.0 96.777199 301.0 96.782204 155.0 101.023003 431.0 156.720901 153.0 221.047104 136.0 221.066101 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330984 PEPMASS=981.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 640.5111 Da; putative annotation: N/A; putative formula: C47H64N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330984 SCANS=9445 71.012398 146.0 78.957603 165.0 82.5438 37.0 84.989403 45.0 89.022903 296.0 91.934601 35.0 92.926697 64.0 101.023003 130.0 113.0233 124.0 115.038696 43.0 116.970802 469.0 117.866997 38.0 119.033501 156.0 131.033493 56.0 131.874802 37.0 141.016098 252.0 143.033997 44.0 152.994095 304.0 161.0448 71.0 179.055695 416.0 229.864899 37.0 241.011093 57.0 253.217194 35.0 255.233795 166.0 256.236511 45.0 279.232086 73.0 281.247986 617.0 282.250397 76.0 283.265411 389.0 284.269409 43.0 303.231903 254.0 308.722198 39.0 310.281891 35.0 322.206512 37.0 327.231995 79.0 336.281097 37.0 337.204315 134.0 339.200989 37.0 341.108002 999.0 342.111206 43.0 417.240295 43.0 419.257294 537.0 420.259796 39.0 420.910187 38.0 437.265991 168.0 496.825714 36.0 541.114807 35.0 579.109619 38.0 747.498474 345.0 748.49707 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330985 PEPMASS=579.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 430.2565 Da; putative annotation: N/A; putative formula: C22H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:11572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330985 SCANS=9446 52.506199 160.0 53.161999 170.0 54.052101 149.0 56.276001 159.0 59.0131 511.0 60.167 153.0 60.351002 169.0 65.555099 158.0 70.293503 160.0 71.013298 511.0 89.024101 999.0 101.024101 500.0 102.030502 179.0 104.822601 182.0 107.4375 164.0 109.9076 193.0 112.985603 189.0 113.024597 528.0 119.886497 172.0 131.034805 606.0 136.884705 180.0 148.830002 205.0 149.045502 530.0 150.922897 195.0 156.276993 178.0 181.889603 206.0 191.056305 207.0 239.151001 231.0 256.892609 191.0 286.043488 210.0 287.044098 277.0 295.734985 180.0 309.113312 242.0 321.512695 203.0 334.236603 256.0 401.253387 453.0 402.25531 191.0 516.560303 222.0 562.905029 225.0 565.363281 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330986 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 416.2408 Da; putative annotation: N/A; putative formula: C21H36O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:9887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330986 SCANS=9447 57.033699 34.0 59.013 147.0 70.874496 23.0 71.0131 555.0 73.028702 177.0 83.013199 41.0 85.028999 178.0 87.008202 26.0 89.023903 124.0 91.913902 29.0 95.013397 35.0 97.029297 29.0 99.0084 78.0 100.933296 260.0 101.024101 536.0 101.933197 29.0 111.144997 24.0 113.0242 280.0 113.701698 25.0 115.920502 878.0 116.920799 92.0 116.928398 43.0 125.0242 77.0 129.019394 45.0 130.944 999.0 131.034805 286.0 131.944199 103.0 133.013901 26.0 141.341904 28.0 143.034805 56.0 159.0298 89.0 161.045303 601.0 161.052002 25.0 162.049103 36.0 169.014206 103.0 189.092102 29.0 191.426895 23.0 196.389206 24.0 294.393494 26.0 295.133789 45.0 303.472595 24.0 303.838196 26.0 317.475494 24.0 323.680298 25.0 355.170288 24.0 373.068695 28.0 399.239014 537.0 400.242493 99.0 466.575806 26.0 531.282715 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330987 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:5766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330987 SCANS=9448 50.199001 42.0 53.074402 46.0 57.765999 43.0 58.985001 40.0 59.013 742.0 59.622101 41.0 62.0891 44.0 64.2248 44.0 71.0131 344.0 73.0289 147.0 85.029198 100.0 89.023903 383.0 97.029297 53.0 97.267601 48.0 101.024101 593.0 101.060501 999.0 102.064003 98.0 103.039902 373.0 108.298401 51.0 110.8358 47.0 113.024399 51.0 114.068398 45.0 119.035103 155.0 125.024399 361.0 127.0401 50.0 131.201004 45.0 132.463593 52.0 134.256302 47.0 143.035004 95.0 143.952103 48.0 145.050797 66.0 149.2444 51.0 161.082397 203.0 163.061203 417.0 164.065506 49.0 167.531204 48.0 178.324493 54.0 205.072296 71.0 256.241089 52.0 307.104401 114.0 378.116791 57.0 408.850189 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330988 PEPMASS=492.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 151.0988 Da; putative annotation: N/A; putative formula: C9H13NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_01:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330988 SCANS=9449 59.012199 86.0 71.012199 76.0 73.027901 37.0 89.022903 114.0 95.0121 12.0 101.022797 126.0 113.022797 63.0 119.033401 15.0 130.068405 18.0 131.033295 13.0 131.074905 67.0 132.058395 16.0 132.081497 33.0 143.0336 18.0 150.071594 12.0 150.091599 999.0 161.044205 72.0 179.054703 101.0 221.064697 15.0 341.109589 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330989 PEPMASS=572.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 379.123 Da; putative annotation: N/A; putative formula: C16H22N5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330989 SCANS=9450 52.404099 106.0 59.012699 428.0 64.8097 107.0 71.012703 200.0 72.991898 999.0 85.028397 282.0 89.023201 350.0 101.023003 284.0 103.002701 129.0 113.023499 607.0 128.034195 591.0 133.013397 322.0 179.055603 160.0 185.056793 113.0 187.088196 125.0 188.093002 280.0 193.035095 875.0 200.023697 160.0 221.2677 195.0 221.2883 167.0 306.218597 147.0 337.078094 529.0 355.087494 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330990 PEPMASS=207.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.859 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2041_neg:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330990 SCANS=9451 65.435898 11.0 66.210701 10.0 86.024399 32.0 87.925102 130.0 103.920097 217.0 104.927803 29.0 105.9356 25.0 106.943901 19.0 108.045303 12.0 119.049797 13.0 120.045303 62.0 123.946297 55.0 127.869797 17.0 134.060806 45.0 138.019104 11.0 146.061005 35.0 162.056 181.0 163.986496 11.0 164.035095 50.0 164.071594 999.0 174.654694 12.0 179.936005 31.0 181.112305 10.0 208.024094 20.0 208.0439 10.0 208.061295 184.0 208.071899 11.0 208.097794 19.0 208.107697 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330991 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:4505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330991 SCANS=9452 58.005299 36.0 59.0131 384.0 71.013298 243.0 72.992699 58.0 73.029099 74.0 74.692902 20.0 79.503197 23.0 84.224503 24.0 85.029198 118.0 89.024101 405.0 91.759201 24.0 101.024399 328.0 103.040001 371.0 113.025299 31.0 119.034698 175.0 120.5812 29.0 127.039902 40.0 145.029205 149.0 145.050201 117.0 161.045105 159.0 163.061203 999.0 183.012604 40.0 222.916 27.0 243.958893 22.0 246.891098 25.0 265.094299 27.0 325.114594 818.0 325.183197 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330992 PEPMASS=743.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 402.1432 Da; putative annotation: N/A; putative formula: C23H23N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330992 SCANS=9453 73.026299 15.0 89.022003 18.0 97.026901 13.0 101.023598 61.0 143.034195 51.0 161.044907 999.0 179.055405 299.0 263.075287 75.0 281.087189 27.0 341.110687 573.0 401.130188 21.0 683.237305 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330993 PEPMASS=1087.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 746.2474 Da; putative annotation: N/A; putative formula: C37H43N6O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330993 SCANS=9454 89.022797 20.0 101.020302 33.0 143.037094 42.0 161.046204 999.0 179.054993 374.0 263.079498 88.0 281.086914 41.0 341.110504 834.0 342.115692 11.0 343.112 14.0 401.127289 31.0 623.211487 12.0 683.237915 196.0 684.241089 37.0 685.245117 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330994 PEPMASS=305.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 85.0155 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330994 SCANS=9455 40.016701 324.0 58.006901 93.0 58.839401 93.0 59.012001 999.0 59.292999 93.0 59.635502 93.0 59.753799 93.0 83.012497 216.0 84.006599 324.0 85.578903 93.0 89.024399 108.0 100.039803 433.0 101.0233 216.0 102.623001 93.0 111.018303 93.0 119.034302 324.0 127.014297 93.0 131.032104 93.0 137.017502 93.0 141.014099 93.0 142.047302 93.0 157.026794 93.0 176.988693 93.0 204.039505 93.0 277.081512 93.0 278.1633 93.0 281.812988 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330995 PEPMASS=388.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arg-Phe (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:26_b3t2_blank:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330995 SCANS=9456 54.230499 16.0 58.040001 22.0 58.1651 15.0 86.862602 17.0 91.054298 20.0 112.057701 23.0 113.0709 26.0 130.097595 311.0 131.081299 22.0 142.097702 54.0 147.044296 139.0 155.092697 60.0 164.070908 284.0 172.119598 78.0 184.363907 18.0 187.484406 16.0 190.750397 17.0 234.1604 306.0 278.151093 250.0 299.161987 16.0 303.10791 19.0 303.146515 319.0 320.172699 999.0 325.119812 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330996 PEPMASS=470.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 225.1117 Da; putative annotation: N/A; putative formula: C10H15N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330996 SCANS=9457 80.007896 11.0 82.030403 30.0 84.0467 12.0 89.067497 13.0 109.495796 12.0 113.073898 17.0 116.0728 304.0 127.0522 33.0 127.088799 31.0 128.035995 999.0 151.334503 12.0 157.133606 19.0 165.065002 24.0 166.086304 27.0 183.112198 419.0 206.647705 15.0 224.102402 17.0 227.103104 603.0 245.115295 89.0 354.393005 15.0 432.971893 14.0 442.816193 14.0 470.226807 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330997 PEPMASS=553.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 196.0579 Da; putative annotation: N/A; putative formula: C6H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F11_682:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330997 SCANS=9458 54.3032 18.0 58.568501 20.0 59.010399 28.0 59.012798 121.0 64.014198 18.0 71.013 72.0 75.008003 303.0 85.028702 56.0 86.389397 22.0 87.008202 27.0 89.023697 110.0 100.2509 21.0 101.024002 79.0 127.602303 20.0 129.019104 134.0 159.029404 36.0 177.040695 36.0 195.050507 226.0 357.058807 44.0 357.10379 999.0 357.137085 25.0 403.545898 25.0 493.737305 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330998 PEPMASS=863.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 688.3827 Da; putative annotation: N/A; putative formula: C31H56N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330998 SCANS=9459 71.012802 396.0 72.992104 314.0 75.008003 294.0 82.266899 57.0 85.028503 479.0 85.087097 58.0 87.007698 101.0 87.370499 49.0 87.426598 53.0 88.1036 48.0 88.897797 56.0 89.023399 100.0 95.013298 80.0 99.008202 143.0 101.023697 78.0 103.002998 143.0 113.023804 999.0 117.018501 61.0 131.033997 72.0 143.523102 52.0 145.911606 55.0 175.024506 254.0 193.035202 661.0 235.044998 85.0 297.302795 61.0 303.350891 200.0 303.373596 480.0 315.300812 62.0 351.057404 936.0 483.404297 61.0 529.446106 62.0 604.808777 74.0 788.575989 71.0 863.407227 977.0 END IONS BEGIN IONS TITLE=CCMSLIB00017330999 PEPMASS=522.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 181.8045 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017330999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017330999 SCANS=9460 55.7966 43.0 58.555801 44.0 59.012299 145.0 61.823502 54.0 61.986698 57.0 71.012199 229.0 78.989197 50.0 87.007202 51.0 89.022797 205.0 92.717697 46.0 92.926399 420.0 94.923599 154.0 94.979202 70.0 101.022797 185.0 102.955299 176.0 104.952301 117.0 112.9842 143.0 113.023102 396.0 119.0336 88.0 119.945999 73.0 143.033707 79.0 158.976807 86.0 161.044495 204.0 179.054993 183.0 208.978699 54.0 215.031296 115.0 254.985901 63.0 341.108093 423.0 342.112793 101.0 377.085602 999.0 378.090088 200.0 387.705902 60.0 397.13559 61.0 444.917694 62.0 487.166992 175.0 523.139709 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331000 PEPMASS=999.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 820.4113 Da; putative annotation: N/A; putative formula: C40H70O11P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:12831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331000 SCANS=9461 56.5229 167.0 57.505501 186.0 59.013302 684.0 71.013397 635.0 78.755699 196.0 84.4991 212.0 85.503304 208.0 87.008797 253.0 89.0242 999.0 90.222603 189.0 91.912697 378.0 94.787804 204.0 101.024498 937.0 113.024803 439.0 118.684799 230.0 123.4524 193.0 127.961502 211.0 131.0354 202.0 161.045593 271.0 179.056107 280.0 218.756607 250.0 241.739807 211.0 266.418488 214.0 274.085602 298.0 277.217102 233.0 324.034912 250.0 350.596588 219.0 362.389008 233.0 389.006989 222.0 392.036407 221.0 403.092987 224.0 427.412811 228.0 430.055298 233.0 538.403687 247.0 549.616394 263.0 746.380188 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331001 PEPMASS=207.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 14.0149 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098445_n:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331001 SCANS=9462 57.033199 229.0 59.012402 579.0 59.048599 31.0 69.033203 175.0 71.012299 181.0 72.9916 535.0 73.028 145.0 75.007301 656.0 78.957298 25.0 80.963501 25.0 83.0121 61.0 85.028099 298.0 87.007202 93.0 87.043701 413.0 89.023003 75.0 94.978798 29.0 95.012497 125.0 96.958603 79.0 99.007301 100.0 101.022903 170.0 103.001999 45.0 105.017601 27.0 109.028099 25.0 113.023003 496.0 115.002098 29.0 117.017899 28.0 123.043503 44.0 127.0383 27.0 129.018005 136.0 131.033798 999.0 135.0439 29.0 136.938797 260.0 139.001495 273.0 145.049103 30.0 147.028702 107.0 151.002197 31.0 151.039307 28.0 157.013199 159.0 163.038895 28.0 164.925995 26.0 175.023895 299.0 178.998001 64.0 179.033905 27.0 189.039307 43.0 206.944199 41.0 206.992203 39.0 207.030304 62.0 207.049896 507.0 207.065704 34.0 207.086197 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331002 PEPMASS=342.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citric acid (delta mass: 151.0244 Da; putative annotation: N/A; putative formula: C3HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331002 SCANS=9463 51.908001 69.0 54.344299 68.0 54.452599 66.0 59.013199 109.0 59.6926 68.0 67.9823 61.0 73.652397 72.0 76.868301 61.0 82.387703 79.0 85.029198 104.0 85.424103 64.0 87.0084 432.0 89.024002 254.0 91.7509 74.0 101.0242 109.0 110.542702 74.0 111.008698 999.0 112.012001 91.0 115.596703 70.0 117.655998 90.0 121.791397 69.0 122.411797 90.0 129.019501 104.0 129.546799 71.0 133.908401 72.0 142.966202 91.0 144.859894 69.0 165.055695 79.0 191.019608 994.0 191.035095 122.0 192.023193 147.0 210.953506 174.0 228.538193 87.0 235.025101 79.0 255.916794 72.0 256.704315 85.0 294.872589 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331003 PEPMASS=1349.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 684.1937 Da; putative annotation: N/A; putative formula: C33H32N8O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331003 SCANS=9464 57.309799 33.0 59.014301 36.0 71.014198 235.0 72.993202 41.0 78.959198 59.0 82.565498 32.0 85.0299 155.0 87.008904 41.0 89.024696 214.0 94.482803 39.0 95.014397 76.0 96.960701 110.0 100.041702 41.0 101.024803 70.0 113.024902 999.0 113.035004 65.0 119.035599 78.0 143.0354 112.0 161.046097 592.0 167.167496 35.0 179.056595 293.0 249.071304 39.0 255.908295 44.0 323.099396 84.0 341.111603 229.0 430.252686 38.0 503.162994 201.0 665.21698 213.0 827.274414 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331004 PEPMASS=429.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexpanthenol (delta mass: 225.1373 Da; putative annotation: N/A; putative formula: C13H15N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F6_102:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331004 SCANS=9465 71.049797 100.0 72.044998 53.0 74.060699 45.0 99.045097 17.0 102.056 73.0 204.123993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331005 PEPMASS=201.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331005 SCANS=9466 57.033798 105.0 58.770901 15.0 59.013199 999.0 64.097 17.0 68.322502 17.0 69.8535 16.0 71.013496 31.0 72.992401 45.0 81.034302 40.0 83.050003 38.0 84.0336 19.0 85.028801 268.0 87.008202 31.0 87.044601 131.0 88.040398 503.0 92.995697 29.0 95.050201 203.0 97.065903 164.0 99.044701 135.0 101.0243 22.0 111.081596 101.0 113.060997 92.0 113.097504 23.0 121.029198 40.0 121.065903 43.0 123.045799 277.0 124.053902 23.0 128.997604 21.0 129.103302 38.0 139.039902 35.0 139.076904 305.0 139.086594 26.0 139.113098 42.0 141.056503 188.0 144.942596 26.0 157.086594 306.0 157.135101 147.0 180.991196 68.0 183.066605 94.0 199.667603 22.0 200.858398 44.0 200.998901 204.0 201.039505 33.0 201.077103 518.0 201.127304 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331006 PEPMASS=365.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331006 SCANS=9467 51.407799 12.0 53.5369 15.0 60.2915 14.0 64.646004 16.0 64.859901 15.0 101.551201 16.0 109.029297 167.0 116.374901 17.0 121.029404 38.0 122.037003 29.0 133.300507 17.0 137.060593 43.0 171.3806 18.0 196.016296 20.0 200.882599 18.0 204.057098 16.0 207.102402 551.0 207.112198 27.0 208.106094 76.0 217.211105 17.0 243.1008 42.0 303.159485 18.0 316.032288 23.0 329.123505 12.0 329.139404 999.0 330.142395 185.0 330.156708 16.0 331.155212 930.0 331.174988 41.0 351.761597 24.0 362.515594 22.0 365.136108 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331007 PEPMASS=421.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:4414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331007 SCANS=9468 59.012402 62.0 71.012398 49.0 78.957603 25.0 89.022598 49.0 96.968201 23.0 101.023003 19.0 112.038696 125.0 113.023102 37.0 119.033699 13.0 128.033493 999.0 128.069595 215.0 129.037704 11.0 130.085495 342.0 145.060593 29.0 146.223602 12.0 147.922302 12.0 151.085999 15.0 179.054092 14.0 179.117203 78.0 197.127808 254.0 223.106995 526.0 241.117706 621.0 242.121597 21.0 259.128387 850.0 260.134003 10.0 301.138489 202.0 313.105103 38.0 331.150208 16.0 346.053589 18.0 361.160095 92.0 421.179688 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331008 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 342.1172 Da; putative annotation: N/A; putative formula: C23H19OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331008 SCANS=9469 101.023201 83.0 113.023399 61.0 119.034302 24.0 143.034393 33.0 146.0448 34.0 148.745193 41.0 148.755997 53.0 156.704895 24.0 161.043793 83.0 173.499207 23.0 173.549103 121.0 179.054596 248.0 221.064697 182.0 264.879608 34.0 289.089508 31.0 302.184113 31.0 308.240601 26.0 323.097687 37.0 341.106201 74.0 383.117798 169.0 485.149902 78.0 494.836914 33.0 503.160614 562.0 504.15979 40.0 651.338989 36.0 665.212585 999.0 666.218811 79.0 740.324524 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331009 PEPMASS=373.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of His-Phe (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331009 SCANS=9470 59.012798 21.0 67.028999 65.0 72.992203 26.0 78.957703 17.0 80.036598 45.0 80.964203 14.0 81.044701 50.0 83.023903 25.0 85.028801 16.0 87.007896 18.0 91.054298 18.0 93.044998 23.0 96.959297 13.0 96.9683 18.0 108.055603 651.0 113.023102 15.0 118.040298 41.0 118.065498 26.0 120.055702 43.0 125.059998 15.0 135.066696 92.0 136.050598 179.0 145.086807 46.0 147.044205 131.0 148.050797 25.0 148.076004 106.0 153.077301 999.0 163.061707 27.0 164.045593 41.0 164.070908 564.0 175.087708 16.0 180.040894 23.0 181.071899 16.0 203.082703 17.0 219.638397 18.0 219.663193 20.0 222.103607 27.0 239.130096 42.0 240.1147 67.0 257.140503 109.0 266.093811 24.0 267.124786 30.0 283.120697 37.0 285.134399 14.0 301.130615 665.0 311.114014 41.0 329.088104 14.0 329.125702 69.0 355.103302 17.0 373.111389 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331010 PEPMASS=739.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 370.2075 Da; putative annotation: N/A; putative formula: C14H26N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_BE10_01_3276:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331010 SCANS=9471 175.040695 13.0 176.050705 11.0 230.095001 32.0 369.208099 999.0 370.206909 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331011 PEPMASS=183.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_C10_263:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331011 SCANS=9472 55.017899 24.0 57.033501 11.0 59.012901 118.0 68.994904 30.0 71.012901 88.0 73.028702 33.0 83.013298 19.0 85.028999 39.0 89.024002 57.0 91.039497 90.0 97.028999 11.0 101.017303 20.0 101.024002 397.0 112.985397 29.0 113.0242 73.0 122.969704 13.0 127.039902 10.0 131.034897 111.0 143.034698 41.0 146.868896 17.0 161.045593 37.0 163.061005 999.0 169.744293 11.0 181.071396 14.0 182.859695 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331012 PEPMASS=642.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 463.4373 Da; putative annotation: N/A; putative formula: C26H53N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331012 SCANS=9473 51.576599 40.0 59.0098 51.0 59.012402 999.0 61.9842 44.0 61.9869 682.0 68.473198 37.0 71.012299 602.0 72.991402 49.0 85.028 81.0 89.022797 559.0 91.926003 207.0 94.995796 48.0 96.302597 47.0 101.022903 335.0 101.532204 45.0 104.130402 43.0 112.9842 290.0 113.022797 201.0 119.033798 104.0 126.903603 55.0 146.960205 107.0 165.946304 94.0 174.955399 276.0 181.1604 64.0 189.007706 59.0 197.191498 49.0 198.184906 42.0 218.949493 112.0 224.201508 428.0 237.222 76.0 298.326904 51.0 316.589508 47.0 480.441589 234.0 482.620789 53.0 642.496826 721.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331013 PEPMASS=1447.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nigericin (delta mass: 724.476 Da; putative annotation: N/A; putative formula: C40H68O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331013 SCANS=9474 73.027496 26.0 85.028198 44.0 87.043602 492.0 96.715797 25.0 99.043602 63.0 101.059303 411.0 109.064003 32.0 111.080101 81.0 123.079597 36.0 125.096298 32.0 135.080002 28.0 141.090897 35.0 151.111694 52.0 153.0905 43.0 177.127899 42.0 202.9534 30.0 204.292297 28.0 243.299194 29.0 267.832214 28.0 284.811188 27.0 672.70343 38.0 723.469177 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331014 PEPMASS=1245.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1038.6115 Da; putative annotation: N/A; putative formula: C52H82N10O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331014 SCANS=9475 87.007301 84.0 93.033096 564.0 135.043793 636.0 137.022995 999.0 163.038803 47.0 179.033905 590.0 207.029099 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331015 PEPMASS=170.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 35.8907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_QC_07:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331015 SCANS=9476 59.013401 66.0 65.014297 139.0 92.024803 247.0 126.919601 387.0 126.9263 194.0 128.903702 98.0 135.0298 999.0 170.833206 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331016 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Unguinol (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331016 SCANS=9477 64.387703 11.0 66.890404 10.0 67.847099 11.0 75.833099 12.0 86.001198 11.0 103.512604 10.0 105.033203 31.0 122.035797 59.0 123.0438 90.0 149.023193 47.0 166.588806 12.0 175.039093 96.0 175.075394 25.0 222.104004 27.0 223.0755 18.0 225.093002 14.0 226.063507 56.0 237.128601 33.0 239.1091 21.0 251.071594 32.0 253.123001 46.0 257.118195 112.0 265.086212 35.0 266.094788 219.0 266.612213 13.0 268.073792 18.0 269.081696 515.0 279.102203 33.0 281.118103 867.0 283.09729 76.0 295.060699 32.0 297.113098 28.0 310.084412 59.0 316.984589 40.0 325.10791 999.0 336.991699 20.0 357.135712 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331017 PEPMASS=491.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 316.2619 Da; putative annotation: N/A; putative formula: C18H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331017 SCANS=9478 51.935101 26.0 54.588501 26.0 57.033199 155.0 57.993301 26.0 59.012501 240.0 71.012398 332.0 72.483101 27.0 72.9916 182.0 73.027603 37.0 75.007301 749.0 75.011398 26.0 79.459198 26.0 85.028099 814.0 85.998901 41.0 87.007301 231.0 89.022499 63.0 95.011803 102.0 99.007202 152.0 103.0019 44.0 112.014503 75.0 113.023102 668.0 115.001999 31.0 117.017403 49.0 129.017197 64.0 141.126404 35.0 157.0121 96.0 175.022705 35.0 207.148804 33.0 211.973999 29.0 215.126801 41.0 236.227402 28.0 269.437714 31.0 271.20459 43.0 273.368103 27.0 279.230804 44.0 297.243408 190.0 313.236786 43.0 315.193604 93.0 315.25351 885.0 429.27951 82.0 473.269714 40.0 491.280701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331018 PEPMASS=688.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 509.4801 Da; putative annotation: N/A; putative formula: C32H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331018 SCANS=9479 54.808701 155.0 59.013802 999.0 70.816498 164.0 71.013901 733.0 89.024498 917.0 101.024696 644.0 113.024696 286.0 113.106201 174.0 119.035004 200.0 123.322899 217.0 168.308807 183.0 253.216705 279.0 255.230804 224.0 287.097809 225.0 292.911804 183.0 484.931 193.0 508.474487 603.0 526.487305 422.0 622.48291 186.0 688.527527 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331019 PEPMASS=393.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 244.1316 Da; putative annotation: N/A; putative formula: C13H24S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:11705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331019 SCANS=9480 50.104301 44.0 59.012402 528.0 61.9869 999.0 62.062099 54.0 71.012398 367.0 73.028099 90.0 78.982697 52.0 80.227097 62.0 85.567398 60.0 89.023003 724.0 92.177803 112.0 99.007599 169.0 101.023003 244.0 113.023201 185.0 119.0336 66.0 119.945702 554.0 121.943001 268.0 129.974594 315.0 131.033493 106.0 149.044495 356.0 149.334793 53.0 172.013794 62.0 172.938293 72.0 189.929794 194.0 218.664597 58.0 223.632797 50.0 249.977005 54.0 257.919495 106.0 393.176697 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331020 PEPMASS=613.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331020 SCANS=9481 59.012402 71.0 61.987 12.0 64.130501 19.0 71.012398 23.0 85.028 14.0 89.023102 11.0 92.175598 12.0 117.033096 78.0 173.023605 51.0 175.002808 62.0 249.054901 14.0 269.044586 25.0 281.045502 19.0 282.053314 12.0 283.06131 58.0 293.045807 999.0 294.0495 168.0 311.05661 108.0 312.060791 16.0 314.043396 11.0 323.057404 17.0 341.066101 15.0 413.088013 215.0 414.091705 48.0 457.113403 10.0 577.156921 391.0 578.159302 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331021 PEPMASS=769.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachybotrylactam (delta mass: 385.2486 Da; putative annotation: N/A; putative formula: C21H41NO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G9_RG9_01_8507:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331021 SCANS=9482 176.033997 15.0 177.042603 52.0 209.031998 18.0 384.218597 999.0 385.222595 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331022 PEPMASS=521.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 360.2884 Da; putative annotation: N/A; putative formula: C21H36N4O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-02:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331022 SCANS=9483 55.0182 36.0 57.033901 31.0 59.011799 21.0 59.013302 455.0 61.987801 13.0 71.013397 317.0 73.029099 211.0 78.151802 14.0 79.9571 15.0 81.034203 24.0 83.013496 61.0 85.029198 213.0 87.008499 30.0 87.0448 13.0 89.024101 63.0 95.013603 86.0 96.959999 86.0 97.029297 42.0 99.008698 47.0 101.0243 999.0 101.060501 13.0 101.217796 13.0 102.027702 25.0 112.985703 118.0 113.020401 18.0 113.024498 628.0 113.028603 13.0 114.027901 30.0 115.040001 20.0 129.019302 23.0 131.034897 18.0 133.050598 68.0 135.479004 14.0 161.045502 781.0 162.048904 45.0 162.068695 55.0 177.092102 135.0 194.286804 14.0 202.524399 15.0 213.770004 14.0 235.082596 28.0 239.238403 58.0 240.241898 15.0 263.652313 13.0 282.996185 15.0 325.248199 14.0 367.342804 13.0 475.325897 26.0 521.294189 15.0 521.326172 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331023 PEPMASS=393.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GA1 CollisionEnergy:102040 (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_1_neg:scan:2460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331023 SCANS=9484 51.776501 36.0 51.978802 37.0 53.469501 37.0 58.002998 37.0 78.959099 76.0 83.883301 44.0 87.303703 40.0 91.462303 42.0 103.051102 47.0 109.796501 43.0 145.102402 94.0 229.125 59.0 241.161194 64.0 259.169312 67.0 273.11319 68.0 303.159698 73.0 347.149811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331024 PEPMASS=349.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24b:scan:6546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331024 SCANS=9485 54.579399 166.0 57.9813 167.0 59.012299 820.0 60.614799 156.0 66.876701 150.0 71.0121 419.0 72.991402 199.0 88.095299 175.0 89.022598 201.0 92.188499 279.0 92.193497 233.0 96.9589 195.0 101.022797 514.0 131.070099 211.0 145.085297 228.0 149.186493 227.0 190.397995 194.0 197.216293 211.0 249.626297 190.0 349.151886 251.0 349.222992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331025 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0213 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331025 SCANS=9486 57.141499 59.0 59.013302 999.0 64.623001 64.0 66.166397 61.0 71.0131 769.0 72.224297 63.0 73.029099 143.0 83.050102 88.0 85.029602 286.0 87.008301 70.0 87.045197 118.0 89.0243 855.0 99.0448 76.0 101.0242 555.0 103.890503 73.0 112.985802 83.0 113.024597 394.0 114.078102 67.0 115.039902 74.0 119.034798 474.0 119.154404 69.0 125.059998 83.0 137.024994 303.0 137.096497 106.0 143.035095 100.0 148.956802 123.0 176.996094 76.0 179.057602 178.0 263.384399 73.0 278.914886 128.0 330.142914 99.0 415.192902 107.0 415.241089 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331026 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 180.0414 Da; putative annotation: N/A; putative formula: C3H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331026 SCANS=9487 59.014999 609.0 71.014198 999.0 89.023903 499.0 101.007896 177.0 107.051498 182.0 113.023903 187.0 128.018204 149.0 151.037704 108.0 151.054993 217.0 170.156494 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331027 PEPMASS=401.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.0524 Da; putative annotation: N/A; putative formula: C10H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:5556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331027 SCANS=9488 57.033001 68.0 58.7285 16.0 59.012199 77.0 71.012299 70.0 72.991402 54.0 75.007103 22.0 78.957603 70.0 83.012001 28.0 84.020103 49.0 85.023804 12.0 85.027802 999.0 87.007103 41.0 87.982498 17.0 89.022797 49.0 92.190903 28.0 96.114403 17.0 96.958397 30.0 96.968002 28.0 101.022697 28.0 103.002197 31.0 108.0205 40.0 109.028 59.0 110.049004 20.0 111.006798 87.0 114.985001 22.0 115.001602 28.0 121.655098 17.0 129.018097 221.0 133.013 38.0 134.035995 19.0 147.028793 81.0 147.043793 38.0 152.009995 45.0 163.497299 18.0 165.054398 852.0 173.007996 39.0 177.091003 19.0 184.175705 21.0 191.0186 537.0 191.033905 24.0 193.050293 68.0 200.986603 17.0 209.011307 16.0 209.029205 705.0 243.946701 20.0 259.737793 19.0 277.072296 23.0 357.083313 34.0 359.085602 31.0 401.148193 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331028 PEPMASS=613.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 20.0066 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C9:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331028 SCANS=9489 59.012901 139.0 59.5215 111.0 61.546299 103.0 62.2197 134.0 73.976303 120.0 90.607498 129.0 116.216698 144.0 117.597397 119.0 132.877197 140.0 139.192596 128.0 177.8694 136.0 299.165894 391.0 332.967407 153.0 461.216492 432.0 593.261597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331029 PEPMASS=324.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 104.0483 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331029 SCANS=9490 59.012402 273.0 71.012497 16.0 89.023201 84.0 100.038803 106.0 101.023499 127.0 103.038902 999.0 119.033897 109.0 142.049301 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331030 PEPMASS=635.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 456.3618 Da; putative annotation: N/A; putative formula: C31H44N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B7_Apple_Apple1:scan:3511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331030 SCANS=9491 55.977798 151.0 59.013 999.0 71.013397 723.0 85.028603 196.0 85.528397 161.0 89.024002 448.0 90.9123 201.0 97.065498 217.0 100.590103 214.0 101.024101 290.0 112.985603 345.0 119.0345 243.0 125.096901 406.0 173.081604 291.0 179.057205 344.0 185.503296 190.0 187.097595 295.0 201.114807 197.0 232.607697 180.0 255.233795 222.0 266.909485 192.0 301.22229 266.0 441.901398 248.0 566.862976 205.0 585.770874 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331031 PEPMASS=639.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F3_Cucumber:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331031 SCANS=9492 68.994904 26.0 107.013802 28.0 112.986198 52.0 121.029297 19.0 151.003998 121.0 161.024994 34.0 163.004593 18.0 167.035706 18.0 178.998795 84.0 209.044296 19.0 227.033905 16.0 243.030304 43.0 255.029297 191.0 271.023285 342.0 272.033295 22.0 299.018707 21.0 300.026703 999.0 301.034912 438.0 315.049286 28.0 463.086914 260.0 477.102692 17.0 639.132202 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331032 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 46.0571 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331032 SCANS=9493 71.013802 301.0 83.013802 26.0 85.029404 84.0 87.008904 26.0 89.024399 511.0 93.0345 62.0 95.013802 27.0 96.960098 28.0 101.024399 268.0 108.021698 99.0 109.029602 147.0 113.024498 212.0 119.035004 278.0 121.029602 40.0 131.035004 47.0 133.029602 24.0 135.045303 137.0 137.024506 104.0 139.0401 29.0 143.035004 67.0 146.037399 167.0 147.902695 21.0 147.912003 26.0 147.922104 40.0 149.045593 31.0 152.011597 86.0 153.019394 75.0 161.024597 79.0 161.045593 111.0 161.060806 46.0 164.047897 143.0 165.056107 29.0 173.498901 21.0 179.035004 123.0 179.056198 297.0 179.071396 332.0 202.044601 26.0 202.078796 517.0 202.095795 86.0 202.100906 72.0 202.107407 35.0 207.067001 26.0 251.056107 72.0 281.066803 32.0 341.088989 78.0 341.109009 999.0 341.160187 76.0 387.093811 206.0 387.13031 266.0 387.166107 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331033 PEPMASS=874.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 517.3196 Da; putative annotation: N/A; putative formula: C26H43N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331033 SCANS=9494 65.923599 34.0 78.094902 38.0 100.396698 38.0 106.827301 39.0 192.992096 36.0 245.155594 51.0 313.22049 113.0 339.197815 251.0 357.208191 999.0 429.427399 50.0 592.113586 38.0 720.309387 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331034 PEPMASS=609.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Orientin (delta mass: 162.0559 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331034 SCANS=9495 285.042908 30.0 297.042389 58.0 298.048309 63.0 299.057587 38.0 309.043915 20.0 327.05249 999.0 357.06311 316.0 369.063599 42.0 393.064087 20.0 447.094788 362.0 489.108093 128.0 519.117981 17.0 609.143677 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331035 PEPMASS=422.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer2_blood_4h_NEG:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331035 SCANS=9496 109.917801 28.0 109.918701 28.0 128.035004 26.0 128.036102 24.0 143.044403 23.0 143.0457 33.0 143.046997 32.0 148.988907 28.0 148.990295 45.0 148.991699 48.0 148.993103 36.0 179.042496 36.0 179.044296 62.0 179.046204 72.0 179.048004 57.0 179.049805 29.0 197.8741 33.0 197.876205 47.0 197.878296 46.0 197.880402 31.0 210.085297 35.0 210.087601 44.0 210.089905 39.0 210.092194 23.0 254.0681 31.0 254.071198 101.0 254.074295 182.0 254.077301 219.0 254.080399 183.0 254.083496 102.0 254.086502 29.0 272.079193 125.0 272.082611 291.0 272.085999 426.0 272.089386 433.0 272.092804 307.0 272.096191 140.0 272.099609 29.0 288.057495 33.0 288.061188 62.0 288.064911 77.0 288.068604 65.0 288.072205 37.0 306.06369 186.0 306.067688 518.0 306.071808 869.0 306.075806 999.0 306.079895 810.0 306.083893 444.0 306.088013 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331036 PEPMASS=347.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 168.1148 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331036 SCANS=9497 53.8032 34.0 54.115501 28.0 55.017502 49.0 57.033298 44.0 58.004601 53.0 59.009499 42.0 59.012501 999.0 69.033096 32.0 69.148102 225.0 69.152199 68.0 71.012497 979.0 72.991798 57.0 73.028099 213.0 83.012398 122.0 85.028099 307.0 89.023102 375.0 95.012398 62.0 96.7799 114.0 99.007202 60.0 101.023003 618.0 113.022903 295.0 114.120796 35.0 119.033203 118.0 122.045097 33.0 131.033707 42.0 133.8685 40.0 142.640198 31.0 149.095505 43.0 159.028702 70.0 161.044006 347.0 178.357697 32.0 185.116806 127.0 191.802902 35.0 296.437012 36.0 304.058594 38.0 347.077087 63.0 347.112305 61.0 347.171509 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331037 PEPMASS=617.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biliverdin CollisionEnergy:102040 (delta mass: 35.9783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC13:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331037 SCANS=9498 51.550701 33.0 59.0121 44.0 61.408798 33.0 80.381302 42.0 81.183998 41.0 91.905502 276.0 93.423103 46.0 122.059196 77.0 144.867706 64.0 156.270294 38.0 159.335098 44.0 160.063797 56.0 213.103394 175.0 239.119598 665.0 241.134903 253.0 285.124512 999.0 308.575592 43.0 407.235504 50.0 475.825287 41.0 537.253601 358.0 581.236511 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331038 PEPMASS=391.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 198.0381 Da; putative annotation: N/A; putative formula: C8H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331038 SCANS=9499 56.847198 13.0 59.0131 54.0 64.319397 16.0 66.436699 20.0 98.984299 19.0 134.037292 71.0 137.104294 63.0 139.853104 17.0 147.132706 20.0 149.060898 97.0 178.0271 49.0 193.050507 999.0 229.108093 74.0 262.163513 19.0 355.104401 39.0 391.082001 118.0 391.159088 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331039 PEPMASS=255.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-ethanamine, .alpha.-methyl- (delta mass: 82.1255 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project02_P1_A_bbfdf3fc-24f1-4580-9b7f-359f7a7d5e80_L_009_NEG_29Mar17_Lola-WCSH7906:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331039 SCANS=9500 127.100197 93.0 128.334305 49.0 143.2901 42.0 167.019302 64.0 167.725403 71.0 173.107407 999.0 187.328796 52.0 193.218704 143.0 195.1427 122.0 197.340805 44.0 211.185898 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331040 PEPMASS=261.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331040 SCANS=9501 51.398701 62.0 51.928501 63.0 59.013599 498.0 79.957703 933.0 93.034897 171.0 108.022697 111.0 109.030403 380.0 119.0504 109.0 121.0308 147.0 129.420197 85.0 135.045502 121.0 135.055405 78.0 137.0616 833.0 181.0513 999.0 224.008408 86.0 249.188904 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331041 PEPMASS=405.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 86.036 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331041 SCANS=9502 57.0331 126.0 59.012501 446.0 59.1418 40.0 59.758999 39.0 64.452301 38.0 69.158699 41.0 71.012398 291.0 72.991699 93.0 73.028 62.0 74.0569 40.0 75.007401 302.0 84.360199 47.0 84.976196 42.0 85.028099 563.0 86.579102 48.0 87.007401 185.0 87.172096 52.0 89.023102 125.0 90.825104 45.0 91.016998 45.0 91.511597 49.0 91.794899 54.0 95.012398 144.0 95.601501 42.0 99.007401 202.0 113.023102 654.0 115.002701 73.0 117.017998 91.0 122.036201 147.0 129.017395 49.0 139.944397 46.0 140.917099 47.0 148.675598 44.0 175.023697 79.0 182.821701 45.0 187.0755 90.0 193.283493 42.0 229.0867 999.0 229.144806 136.0 288.412689 48.0 307.596893 56.0 405.118408 279.0 405.173798 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331042 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 194.131 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331042 SCANS=9503 56.4263 89.0 58.5215 102.0 59.012402 939.0 60.730801 99.0 71.012398 415.0 72.9916 849.0 73.028099 293.0 73.140198 117.0 74.262001 106.0 75.007103 124.0 85.028099 752.0 89.022903 333.0 90.204399 108.0 95.012199 224.0 95.233803 110.0 96.072502 107.0 101.022903 234.0 103.001999 306.0 113.022797 999.0 133.378693 149.0 138.020294 117.0 150.156006 128.0 160.438705 141.0 193.034393 325.0 214.0681 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331043 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 159.0689 Da; putative annotation: N/A; putative formula: C3H9N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089414:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep2:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331043 SCANS=9504 55.018799 65.0 58.029701 43.0 59.013699 362.0 71.013702 85.0 72.992996 18.0 73.029404 21.0 82.029701 29.0 83.013702 65.0 85.029404 101.0 86.024597 29.0 87.008598 32.0 89.0243 68.0 96.045502 25.0 96.959999 34.0 98.024696 18.0 99.008797 23.0 100.040298 982.0 101.0243 184.0 110.024696 24.0 112.040298 999.0 113.024399 33.0 116.928596 22.0 119.034897 93.0 124.040298 56.0 126.056 23.0 128.035294 280.0 138.056198 29.0 142.050995 81.0 146.045898 19.0 154.050995 95.0 160.061707 22.0 166.051102 19.0 177.076904 93.0 184.0616 19.0 186.0923 21.0 202.072205 708.0 204.103104 35.0 230.082108 31.0 230.118607 49.0 248.093094 25.0 248.129303 38.0 262.09259 22.0 274.071594 18.0 274.108612 38.0 292.119507 48.0 318.099609 26.0 336.073792 31.0 336.110413 83.0 336.126007 27.0 338.14621 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331044 PEPMASS=521.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 324.1052 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331044 SCANS=9505 87.008301 51.0 101.025398 55.0 121.031197 101.0 123.004204 12.0 125.023804 49.0 137.021301 19.0 138.031494 128.0 153.048706 54.0 153.057205 342.0 166.025604 56.0 166.997696 105.0 181.011902 29.0 182.022797 227.0 183.035599 52.0 196.045502 69.0 196.432205 30.0 197.045807 999.0 197.069305 92.0 211.064804 158.0 239.052994 327.0 239.065002 50.0 240.055801 34.0 277.103699 36.0 299.074707 159.0 326.067688 59.0 341.0849 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331045 PEPMASS=303.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 113.0832 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331045 SCANS=9506 116.050003 36.0 128.053207 344.0 130.086502 652.0 131.038193 193.0 137.102798 158.0 144.045593 747.0 146.060196 999.0 147.062195 82.0 170.053406 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331046 PEPMASS=428.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 199.047 Da; putative annotation: N/A; putative formula: C2H10N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_15:scan:7218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331046 SCANS=9507 78.958099 614.0 96.968697 182.0 134.046402 378.0 138.979401 37.0 150.979507 25.0 160.961502 11.0 178.9599 22.0 192.990402 67.0 202.972504 12.0 204.975601 11.0 211.001099 212.0 214.972397 33.0 232.982605 18.0 235.995697 27.0 254.006699 16.0 292.992188 22.0 296.017303 18.0 346.056091 999.0 368.038086 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331047 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 336.106 Da; putative annotation: N/A; putative formula: C16H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331047 SCANS=9508 51.860298 19.0 54.038601 16.0 55.017399 24.0 56.354301 18.0 58.004501 28.0 59.012199 999.0 64.051102 18.0 66.758797 19.0 71.012199 931.0 73.027901 274.0 83.048698 35.0 85.028 197.0 89.022797 852.0 89.739197 21.0 93.027496 36.0 93.033096 534.0 99.0065 36.0 99.043602 25.0 101.023003 700.0 111.043701 317.0 113.022903 237.0 131.033707 275.0 137.022598 170.0 143.033707 35.0 149.044296 268.0 155.033798 148.0 173.044495 723.0 191.055603 85.0 305.922302 22.0 445.464508 25.0 477.146912 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331048 PEPMASS=585.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 244.1095 Da; putative annotation: N/A; putative formula: C15H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331048 SCANS=9509 57.033001 60.0 59.012402 575.0 71.012299 358.0 72.991501 82.0 74.023201 78.0 85.027901 85.0 89.023003 764.0 91.7967 65.0 91.801697 152.0 95.012398 54.0 96.958504 103.0 96.968102 104.0 101.023102 361.0 113.022903 288.0 116.070198 66.0 119.0336 219.0 121.028397 94.0 123.0439 80.0 125.095802 650.0 125.999603 57.0 127.050003 90.0 128.034103 287.0 130.085999 71.0 134.3246 58.0 135.043793 164.0 138.030899 78.0 149.023102 96.0 150.031296 299.0 151.038193 60.0 153.054993 80.0 158.036194 75.0 161.023407 96.0 161.044601 62.0 164.047104 55.0 165.054398 999.0 173.059097 61.0 179.034302 66.0 187.096298 845.0 193.049606 164.0 195.065399 599.0 197.044907 180.0 225.091202 601.0 227.105499 133.0 243.101593 260.0 329.139496 176.0 405.155396 379.0 408.787415 69.0 423.167999 75.0 503.289215 62.0 585.241089 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331049 PEPMASS=969.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 794.4428 Da; putative annotation: N/A; putative formula: C46H66O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331049 SCANS=9510 68.720596 35.0 71.012398 382.0 72.9916 349.0 73.028099 49.0 74.472603 35.0 75.007202 346.0 75.098099 39.0 78.913803 29.0 85.028099 481.0 87.007202 158.0 89.023003 185.0 91.800499 69.0 95.012398 115.0 99.007401 339.0 101.022598 83.0 103.002098 149.0 109.027603 39.0 113.023003 999.0 115.002403 64.0 117.017502 77.0 129.017899 53.0 131.033798 92.0 133.028397 46.0 134.036194 43.0 135.043793 391.0 139.994095 41.0 141.018494 41.0 147.028 33.0 151.038696 44.0 157.013199 127.0 161.0233 328.0 175.023605 210.0 179.033905 171.0 193.034393 462.0 193.050507 42.0 197.044907 94.0 229.426498 39.0 229.676498 35.0 235.045593 80.0 255.065994 50.0 281.04541 63.0 285.03891 49.0 351.056213 661.0 631.383179 44.0 670.065491 51.0 736.924316 70.0 789.407776 48.0 807.413513 196.0 919.424194 52.0 969.478516 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331050 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 252.063 Da; putative annotation: N/A; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331050 SCANS=9511 88.986603 28.0 89.023003 12.0 105.033096 10.0 109.028297 11.0 121.028198 25.0 122.036003 16.0 123.0439 999.0 137.023697 14.0 149.023407 22.0 151.038895 583.0 195.029099 104.0 211.060196 36.0 241.087006 11.0 243.065903 28.0 259.097107 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331051 PEPMASS=675.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 482.1066 Da; putative annotation: N/A; putative formula: C24H23N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331051 SCANS=9512 72.991501 11.0 91.798203 10.0 109.028198 61.0 121.027802 10.0 133.028397 28.0 134.036102 15.0 135.044098 109.0 137.022903 31.0 139.038605 10.0 161.023499 83.0 175.038895 20.0 179.034103 84.0 193.049805 999.0 194.052399 34.0 267.066406 18.0 281.082886 12.0 283.096985 15.0 301.071686 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331052 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 312.9977 Da; putative annotation: N/A; putative formula: C5H9N5O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_035:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331052 SCANS=9513 79.957802 59.0 80.965202 15.0 132.045395 66.0 160.841003 36.0 162.838501 33.0 187.005905 11.0 212.001694 999.0 213.004303 95.0 213.998505 54.0 267.957306 12.0 283.931305 11.0 425.010986 16.0 446.992706 294.0 447.995392 57.0 448.989807 29.0 462.962006 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331053 PEPMASS=402.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 37.9741 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D41_NEG:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331053 SCANS=9514 54.476601 79.0 68.992302 98.0 72.191101 93.0 87.388603 83.0 90.307198 81.0 93.034103 394.0 110.304703 87.0 112.021301 84.0 114.191902 90.0 125.262802 84.0 129.0121 504.0 133.028702 106.0 192.076401 110.0 206.026901 492.0 223.053604 999.0 225.049301 175.0 249.032593 130.0 279.250305 109.0 286.118286 331.0 295.26889 85.0 300.785095 87.0 305.936707 104.0 312.710785 85.0 320.106995 187.0 364.094604 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331054 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331054 SCANS=9515 71.012398 258.0 71.048798 21.0 72.991699 11.0 73.028198 14.0 83.012497 14.0 85.027901 27.0 87.007401 116.0 89.023003 479.0 95.012497 13.0 99.043701 138.0 101.023003 263.0 113.015198 10.0 113.023102 159.0 119.0336 184.0 125.023102 39.0 131.033707 29.0 143.033798 65.0 149.044205 16.0 161.044403 53.0 179.055206 174.0 341.108887 999.0 429.124603 11.0 485.151306 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331055 PEPMASS=569.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 390.1529 Da; putative annotation: N/A; putative formula: C20H27N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331055 SCANS=9516 57.033199 47.0 58.004501 43.0 59.012501 999.0 67.017601 48.0 71.012398 574.0 71.423401 50.0 72.9916 69.0 73.027901 127.0 81.033203 55.0 83.012299 38.0 85.028198 314.0 89.022903 124.0 93.033096 52.0 95.012398 154.0 97.028099 54.0 99.007301 75.0 101.023003 296.0 109.027901 39.0 109.064003 74.0 111.007004 65.0 113.022598 196.0 119.033401 91.0 120.594299 38.0 127.0383 145.0 137.022507 44.0 139.002701 168.0 145.0495 58.0 151.075195 193.0 155.033203 75.0 161.044006 72.0 169.085007 43.0 171.027603 47.0 179.055099 39.0 199.023895 241.0 208.548798 40.0 221.066406 81.0 285.058594 40.0 313.129303 325.0 345.082794 124.0 357.117615 103.0 387.092712 53.0 389.144196 385.0 405.100494 79.0 408.450287 43.0 423.115692 41.0 465.122406 72.0 537.181274 41.0 539.197083 100.0 551.201599 188.0 569.20752 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331056 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.0528 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_103LM_SKWA-24-3-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run89:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331056 SCANS=9517 71.013802 120.0 73.029404 53.0 83.013802 18.0 85.029404 58.0 89.0243 14.0 95.013802 12.0 99.008797 20.0 101.024399 128.0 106.042503 36.0 107.050301 290.0 113.024498 125.0 123.045197 24.0 143.035095 19.0 151.0401 736.0 151.046906 10.0 151.051102 13.0 159.029999 45.0 161.045593 378.0 197.045593 10.0 202.078796 66.0 202.095795 13.0 207.050995 14.0 313.092896 999.0 313.111786 14.0 359.062012 28.0 359.098114 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331057 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0528 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run388:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331057 SCANS=9518 60.442902 16.0 61.334999 16.0 66.7313 17.0 71.013802 134.0 73.029503 22.0 74.267097 15.0 78.459602 15.0 83.4589 16.0 85.029503 39.0 89.024399 330.0 96.960098 239.0 97.029701 38.0 99.008904 16.0 101.024399 236.0 113.024498 186.0 115.040001 21.0 119.035103 171.0 126.0196 44.0 127.023399 24.0 131.035294 41.0 133.050995 34.0 143.035004 68.0 147.898697 15.0 147.906906 35.0 147.916107 54.0 147.925797 44.0 147.934601 32.0 147.943893 18.0 149.045593 31.0 159.029999 229.0 159.049698 33.0 161.045593 293.0 173.497299 25.0 179.056107 487.0 181.072006 51.0 194.210999 19.0 202.078796 579.0 202.095901 156.0 202.100693 68.0 202.106995 29.0 204.388794 18.0 205.071793 34.0 220.904205 15.0 221.066696 96.0 235.082397 61.0 235.094803 15.0 249.047394 20.0 295.103912 28.0 341.109009 999.0 341.130615 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331058 PEPMASS=629.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Trp (delta mass: 315.1228 Da; putative annotation: Glu-Trp; putative formula: C16H17N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331058 SCANS=9519 82.028503 29.0 83.048599 12.0 85.028 10.0 85.039398 12.0 109.039398 48.0 113.034203 11.0 113.070602 13.0 116.049301 25.0 127.050102 270.0 128.034103 11.0 130.086197 12.0 141.065796 219.0 142.065002 12.0 153.065598 20.0 165.054703 15.0 185.056 190.0 191.034302 11.0 193.048904 18.0 203.081802 14.0 256.038086 10.0 270.125092 105.0 271.062012 34.0 275.104187 20.0 277.071289 20.0 314.114899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331059 PEPMASS=281.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 192.0241 Da; putative annotation: MUCIC ACID; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331059 SCANS=9520 50.651001 19.0 55.019001 98.0 57.034599 59.0 58.006199 72.0 59.013901 872.0 59.563202 21.0 60.373798 22.0 71.014 878.0 72.993202 150.0 73.029503 111.0 83.014297 66.0 85.029701 234.0 87.009102 80.0 89.024597 577.0 89.038399 21.0 95.013901 40.0 99.009102 61.0 101.024498 682.0 101.031799 35.0 102.202202 21.0 102.686401 22.0 111.008797 24.0 113.0243 270.0 118.051804 35.0 119.035004 241.0 119.055099 32.0 128.982895 24.0 129.020203 31.0 131.035202 103.0 132.401901 22.0 138.507004 21.0 143.034698 36.0 161.045593 37.0 221.046204 999.0 251.462906 23.0 266.066589 21.0 281.208893 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331060 PEPMASS=989.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 648.2152 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331060 SCANS=9521 59.014099 155.0 60.575001 41.0 65.635201 25.0 71.014 284.0 73.029701 125.0 78.5812 28.0 83.014099 22.0 85.0299 61.0 85.226601 23.0 85.259399 26.0 87.009102 66.0 89.024696 394.0 97.0299 35.0 101.024803 484.0 102.862 24.0 113.024902 276.0 119.0354 227.0 124.480103 24.0 125.025101 48.0 131.035797 141.0 143.035507 121.0 161.046204 354.0 179.039093 16.0 179.056702 765.0 221.067505 821.0 263.078796 238.0 287.065887 23.0 288.055786 23.0 305.091492 32.0 323.099792 188.0 341.109497 252.0 365.110901 33.0 383.066803 19.0 383.120087 999.0 383.182495 40.0 485.153503 94.0 503.163086 64.0 517.087524 27.0 527.164612 71.0 545.174377 817.0 545.280884 27.0 647.206726 27.0 689.216919 38.0 707.228088 626.0 869.279297 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331061 PEPMASS=659.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside (delta mass: 192.0648 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331061 SCANS=9522 55.018002 22.0 57.033699 23.0 59.012901 783.0 69.033798 15.0 71.013 887.0 72.992302 22.0 73.028603 370.0 75.007896 20.0 83.013 96.0 85.028603 433.0 87.007896 38.0 89.023598 351.0 95.012901 69.0 97.028503 45.0 99.007896 133.0 101.023598 999.0 103.0392 162.0 113.023598 569.0 115.039497 24.0 119.034203 200.0 125.023903 38.0 127.039497 19.0 129.018799 20.0 131.034302 22.0 135.029205 16.0 143.034302 75.0 145.050201 34.0 159.029404 162.0 161.044998 818.0 163.060593 136.0 179.055801 18.0 216.801605 20.0 247.082306 22.0 261.349396 11.0 303.497589 13.0 303.513885 13.0 305.250305 11.0 307.10379 12.0 467.261292 10.0 467.301392 709.0 613.359985 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331062 PEPMASS=583.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 390.0927 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_29NEG:scan:5021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331062 SCANS=9523 71.013901 74.0 72.993202 124.0 73.029503 38.0 83.013802 13.0 85.027 10.0 85.029602 149.0 89.024597 63.0 95.014099 58.0 99.008904 17.0 101.024696 98.0 103.003899 71.0 113.024696 416.0 131.035294 121.0 133.014404 35.0 157.014603 37.0 163.025497 28.0 173.475006 23.0 174.956604 18.0 175.025208 57.0 193.035995 999.0 327.161407 47.0 374.189392 11.0 407.1185 112.0 503.194397 59.0 583.126892 151.0 583.298584 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331063 PEPMASS=223.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331063 SCANS=9524 59.278099 53.0 80.436302 48.0 84.196899 56.0 90.655098 57.0 91.017601 356.0 100.735298 48.0 107.048897 729.0 108.020302 62.0 119.012299 147.0 121.028 151.0 123.044098 107.0 135.043503 93.0 147.007401 196.0 149.022995 121.0 149.051407 59.0 163.002701 64.0 164.0103 179.0 179.033707 999.0 179.106293 192.0 192.290207 57.0 192.899002 54.0 220.816605 50.0 222.990097 71.0 223.024399 927.0 223.059204 127.0 223.096603 134.0 223.132095 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331064 PEPMASS=189.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 18.0501 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:3578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331064 SCANS=9525 65.0392 59.0 65.039703 56.0 69.033699 54.0 69.034203 80.0 69.034698 72.0 81.033203 60.0 81.033897 103.0 81.034599 133.0 81.035301 102.0 81.036003 60.0 108.019699 104.0 108.020699 181.0 108.021797 239.0 108.022903 190.0 108.023903 112.0 109.026299 149.0 109.027397 450.0 109.028503 770.0 109.029602 999.0 109.030701 775.0 109.0317 454.0 109.032799 151.0 125.021797 54.0 125.023201 94.0 125.024498 124.0 125.025803 99.0 125.0271 58.0 127.035797 63.0 127.037201 206.0 127.038597 383.0 127.039902 547.0 127.041298 481.0 127.042603 294.0 127.043999 121.0 143.034195 62.0 143.035797 64.0 153.015503 54.0 153.017303 101.0 153.019104 146.0 153.020905 130.0 153.022705 80.0 166.013702 49.0 171.023407 118.0 171.025604 381.0 171.027695 698.0 171.0298 981.0 171.031906 843.0 171.033997 511.0 171.036194 204.0 171.0383 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331065 PEPMASS=500.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 307.1536 Da; putative annotation: N/A; putative formula: C8H21N9O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:6897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331065 SCANS=9526 59.012199 382.0 61.986801 84.0 71.012199 328.0 72.991402 842.0 75.007004 141.0 85.028 434.0 89.022903 189.0 92.188904 205.0 95.011902 63.0 96.959 75.0 99.007698 73.0 101.023102 280.0 103.002296 263.0 113.022903 778.0 130.086105 67.0 130.997192 140.0 131.033997 128.0 134.036194 146.0 135.038803 67.0 149.059692 70.0 158.790207 63.0 163.024002 81.0 173.060196 65.0 174.063507 66.0 175.023499 234.0 175.0383 144.0 176.045502 89.0 187.948593 67.0 191.069702 367.0 192.073502 220.0 193.034103 634.0 193.049698 540.0 194.052902 534.0 202.610306 59.0 205.033707 64.0 207.066193 194.0 208.068802 162.0 235.060898 992.0 236.063904 999.0 240.0271 117.0 265.071686 131.0 266.075104 141.0 295.081787 75.0 296.085297 246.0 296.474792 74.0 323.134613 105.0 324.138306 158.0 356.184387 61.0 396.163788 74.0 500.187286 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331066 PEPMASS=893.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 470.1422 Da; putative annotation: N/A; putative formula: C21H26O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331066 SCANS=9527 93.0345 10.0 101.024399 14.0 109.029503 40.0 111.045197 122.0 112.048599 21.0 113.024399 22.0 121.029602 28.0 123.045197 331.0 124.0485 71.0 137.024506 115.0 138.027802 23.0 155.035004 304.0 156.038406 61.0 161.045593 137.0 162.048996 23.0 202.078796 28.0 273.098114 21.0 285.098114 92.0 286.10141 46.0 317.087799 75.0 318.091309 35.0 405.119385 11.0 423.129486 999.0 424.132904 952.0 469.135101 30.0 470.138611 33.0 517.171692 22.0 518.175171 38.0 561.161194 127.0 562.16449 244.0 848.268372 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331067 PEPMASS=455.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 114.0706 Da; putative annotation: N/A; putative formula: C5H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331067 SCANS=9528 59.012901 612.0 61.987301 185.0 68.9925 120.0 71.012703 489.0 73.028503 148.0 73.490501 128.0 79.637001 152.0 80.489403 117.0 82.156502 110.0 83.013 133.0 85.028503 185.0 89.0233 999.0 91.701897 130.0 101.0233 469.0 113.023201 544.0 114.054703 192.0 119.033798 170.0 128.034195 895.0 131.033905 500.0 131.070099 913.0 149.0448 373.0 185.091095 153.0 191.055893 501.0 221.244095 296.0 306.196594 128.0 367.224609 141.0 455.181488 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331068 PEPMASS=619.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 470.1643 Da; putative annotation: N/A; putative formula: C18H30O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331068 SCANS=9529 53.243 73.0 58.104198 83.0 59.012901 324.0 66.660004 87.0 71.012802 570.0 74.237099 87.0 74.808197 76.0 77.501801 85.0 85.028397 220.0 87.007896 148.0 89.023399 561.0 91.039001 101.0 101.0233 190.0 103.509003 86.0 113.023499 724.0 126.309097 76.0 128.034195 365.0 131.033905 672.0 149.0448 194.0 194.310196 87.0 223.081604 999.0 223.455597 75.0 263.076202 123.0 337.113708 362.0 355.124512 878.0 453.402008 88.0 487.168304 232.0 619.214722 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331069 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 142.0999 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331069 SCANS=9530 57.033699 44.0 58.028999 52.0 59.013 299.0 60.974602 22.0 71.013199 165.0 72.9925 245.0 73.0289 79.0 75.008102 54.0 79.956802 62.0 80.964699 26.0 85.029099 486.0 87.0084 46.0 89.024002 113.0 90.985603 303.0 95.013603 160.0 96.959702 23.0 99.008598 120.0 99.056198 79.0 99.081299 53.0 101.0242 105.0 103.003601 164.0 111.081497 22.0 113.024399 999.0 113.096901 39.0 115.003601 26.0 116.017502 61.0 116.050797 26.0 117.019501 40.0 124.007202 38.0 129.019302 55.0 129.074295 87.0 131.035004 122.0 133.014099 42.0 143.046204 432.0 145.069199 24.0 147.085007 35.0 157.014206 36.0 159.102707 940.0 160.040298 53.0 160.106003 39.0 163.080002 65.0 173.064301 72.0 173.081802 59.0 175.024902 161.0 191.074799 236.0 193.035507 660.0 207.069702 66.0 299.19751 22.0 334.132812 134.0 335.135498 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331070 PEPMASS=465.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 244.0713 Da; putative annotation: N/A; putative formula: C18H12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:4946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331070 SCANS=9531 69.034599 156.0 71.050201 311.0 78.959 180.0 92.927902 10.0 94.925003 22.0 107.050102 13.0 121.029503 131.0 134.037201 77.0 135.046005 12.0 147.009003 46.0 149.024597 38.0 149.097305 101.0 169.120804 18.0 177.092102 170.0 187.001404 31.0 221.081894 999.0 245.079102 22.0 261.073486 13.0 285.125305 49.0 317.137299 121.0 365.100494 16.0 465.145508 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331071 PEPMASS=450.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 281.1782 Da; putative annotation: N/A; putative formula: C19H23NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:5855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331071 SCANS=9532 55.480801 14.0 70.204803 50.0 79.570999 14.0 88.313499 14.0 96.7789 30.0 96.9375 15.0 118.028801 19.0 118.064697 78.0 123.034599 27.0 123.043701 592.0 137.023193 18.0 138.030396 28.0 149.010696 19.0 150.031204 19.0 151.038803 558.0 152.046494 63.0 164.034195 289.0 251.097 21.0 269.105804 999.0 269.128113 16.0 392.193787 16.0 406.236908 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331072 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 72.0205 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331072 SCANS=9533 53.2192 115.0 53.3587 158.0 55.042301 162.0 56.5755 116.0 57.436901 123.0 59.0135 305.0 61.297199 150.0 64.035202 161.0 64.527901 172.0 71.013603 369.0 73.029404 228.0 78.997803 155.0 83.000298 150.0 85.029404 268.0 87.008598 668.0 92.063698 222.0 99.634201 163.0 101.024101 662.0 113.0243 467.0 131.034805 999.0 138.562103 167.0 147.030701 149.0 161.045395 413.0 221.065704 409.0 221.085098 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331073 PEPMASS=251.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 102.0367 Da; putative annotation: N/A; putative formula: C2H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331073 SCANS=9534 51.816299 14.0 55.018799 106.0 57.034599 59.0 58.006199 69.0 59.013901 999.0 71.009499 38.0 71.014 806.0 72.993401 136.0 73.029701 168.0 75.008499 16.0 83.014 80.0 85.029701 254.0 87.008904 276.0 87.045197 26.0 89.024597 586.0 89.061096 19.0 91.1558 19.0 92.025497 76.0 95.014198 45.0 99.008797 45.0 101.024498 794.0 108.651299 17.0 108.659302 18.0 113.024597 264.0 119.035103 248.0 126.031403 43.0 129.020096 17.0 129.037094 20.0 131.0354 38.0 132.808395 16.0 135.031403 368.0 143.035507 52.0 149.046097 21.0 161.0457 99.0 177.0354 91.0 179.050903 47.0 247.709198 15.0 251.047806 207.0 251.082504 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331074 PEPMASS=170.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrogallol - 40.0 eV (delta mass: 44.9932 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331074 SCANS=9535 67.018501 46.0 69.034203 251.0 70.037498 13.0 79.0187 47.0 81.034401 22.0 83.013702 19.0 85.029404 13.0 95.013802 92.0 97.029404 142.0 107.013802 17.0 108.021599 10.0 123.008797 37.0 124.016502 96.0 125.0243 999.0 126.027702 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331075 PEPMASS=457.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 162.0681 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P20:scan:13331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331075 SCANS=9536 178.602005 113.0 276.095215 865.0 277.091492 561.0 277.091492 628.0 277.091492 888.0 278.097504 731.0 278.097504 742.0 278.097504 999.0 278.108093 538.0 294.927704 304.0 323.307495 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331076 PEPMASS=745.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 404.1741 Da; putative annotation: N/A; putative formula: C17H24N8O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331076 SCANS=9537 73.026199 21.0 89.021797 23.0 97.025398 21.0 101.020599 75.0 102.024597 10.0 143.030701 51.0 144.037506 12.0 161.044693 999.0 162.046707 163.0 163.046494 116.0 179.053299 249.0 180.055099 48.0 181.059799 43.0 263.075012 65.0 264.078888 22.0 265.080109 21.0 281.086792 23.0 282.091492 10.0 341.110199 338.0 342.112915 102.0 343.111786 175.0 403.130615 10.0 685.228882 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331077 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 121.0734 Da; putative annotation: N/A; putative formula: C5H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person19_blood_elder_NEG:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331077 SCANS=9538 57.033798 15.0 57.0341 62.0 57.0345 132.0 57.034801 185.0 57.035099 183.0 57.0354 126.0 57.035801 56.0 57.036098 11.0 73.028603 40.0 73.028999 107.0 73.029503 176.0 73.029999 199.0 73.030502 158.0 73.030899 84.0 73.031403 24.0 83.0131 18.0 83.013603 32.0 83.014198 39.0 83.014801 33.0 83.015404 19.0 101.021599 16.0 101.0224 166.0 101.023201 487.0 101.023903 843.0 101.024696 999.0 101.025497 835.0 101.026299 476.0 101.027 158.0 101.027802 13.0 102.031601 11.0 102.032402 13.0 102.033096 11.0 109.911697 12.0 109.912598 13.0 160.097107 10.0 160.098694 10.0 197.2229 11.0 197.225006 18.0 197.227097 20.0 197.229202 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331078 PEPMASS=405.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 210.0403 Da; putative annotation: N/A; putative formula: C8H2N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331078 SCANS=9539 59.013 12.0 75.008102 71.0 78.958397 44.0 85.028999 13.0 87.008202 15.0 96.9692 204.0 99.008301 22.0 101.024101 105.0 110.985001 116.0 113.0355 102.0 114.019402 35.0 129.019104 70.0 131.046005 999.0 132.029999 122.0 132.049301 52.0 159.029694 35.0 165.040207 66.0 173.056503 22.0 176.935699 74.0 177.040298 16.0 185.056305 20.0 194.946396 55.0 195.050797 680.0 196.054199 52.0 203.067307 276.0 204.050995 21.0 204.070602 21.0 245.077499 19.0 293.098907 75.0 294.082794 32.0 294.101807 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331079 PEPMASS=345.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 152.1178 Da; putative annotation: N/A; putative formula: C6H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:7030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331079 SCANS=9540 53.150398 17.0 55.017502 19.0 57.033199 33.0 57.895302 17.0 59.012402 764.0 71.012299 322.0 72.9916 274.0 73.027901 117.0 75.007202 111.0 78.957603 81.0 83.012001 25.0 85.027901 353.0 87.007103 84.0 89.022797 271.0 95.012001 82.0 96.968002 29.0 99.007202 111.0 101.022797 273.0 103.001999 139.0 113.022697 922.0 115.002098 22.0 117.017799 37.0 119.033203 46.0 121.027802 27.0 121.101097 17.0 125.095497 224.0 129.018005 40.0 131.033005 148.0 133.012497 43.0 141.014694 106.0 151.074997 74.0 157.013 47.0 163.022705 33.0 165.091003 56.0 169.085205 257.0 175.023102 167.0 183.1008 83.0 193.0336 999.0 194.037704 20.0 195.061996 29.0 221.606003 16.0 234.588898 19.0 241.070801 17.0 262.852112 32.0 263.089203 20.0 263.149811 29.0 263.993286 47.0 303.8974 22.0 345.116211 894.0 345.155212 930.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331080 PEPMASS=322.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.8257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331080 SCANS=9541 57.0331 35.0 59.012402 200.0 71.012299 67.0 72.9916 15.0 73.027901 15.0 74.962799 14.0 75.007202 93.0 85.027901 380.0 87.007202 38.0 89.022903 27.0 95.012199 153.0 99.007103 151.0 103.001999 65.0 110.939301 454.0 113.022697 999.0 115.001999 26.0 117.017601 63.0 129.017593 44.0 157.012405 29.0 175.022995 267.0 286.971008 228.0 322.947906 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331081 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 258.0888 Da; putative annotation: N/A; putative formula: C15H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331081 SCANS=9542 52.879902 19.0 57.680099 19.0 59.013199 27.0 59.4021 17.0 71.013199 36.0 85.029099 202.0 85.429199 18.0 87.0084 76.0 93.034302 125.0 108.021599 413.0 109.029404 297.0 111.045097 70.0 120.959099 23.0 127.040001 63.0 137.024704 38.0 138.720093 21.0 148.052994 40.0 152.011597 113.0 153.019394 121.0 155.035599 22.0 157.908707 22.0 159.044907 70.0 165.019196 133.0 172.053207 87.0 173.045303 102.0 173.060501 90.0 174.068695 26.0 180.042801 87.0 187.039993 97.0 187.076401 486.0 191.056107 999.0 195.066101 66.0 196.881805 29.0 201.055298 72.0 202.063995 133.0 203.106995 107.0 204.042801 47.0 213.0746 47.0 213.079102 32.0 213.093796 148.0 215.071503 137.0 227.036407 44.0 229.0867 96.0 231.067596 56.0 231.102203 262.0 257.082214 235.0 275.092407 541.0 406.176086 24.0 434.328796 28.0 449.098694 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331082 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 342.1465 Da; putative annotation: N/A; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331082 SCANS=9543 59.010101 44.0 59.012402 607.0 71.009102 43.0 71.012398 420.0 71.223602 35.0 72.9916 47.0 73.028 86.0 83.012497 67.0 85.027901 172.0 89.023003 436.0 98.399498 37.0 101.022903 206.0 113.023102 152.0 119.0336 63.0 121.028099 120.0 125.022598 51.0 139.038895 93.0 153.018402 55.0 153.054596 44.0 155.033905 109.0 173.060501 50.0 175.095795 51.0 187.075806 88.0 191.070206 62.0 196.8535 39.0 205.085495 54.0 227.071396 150.0 237.1521 42.0 296.155487 46.0 298.084686 52.0 311.091187 73.0 325.108185 56.0 326.115906 101.0 330.113098 91.0 338.388794 40.0 341.103088 152.0 341.140808 67.0 343.116791 85.0 344.127197 136.0 345.134186 400.0 356.125397 112.0 357.134613 153.0 359.11261 101.0 359.150909 560.0 371.150391 156.0 374.137085 295.0 389.161102 999.0 395.101715 66.0 494.996399 46.0 521.204224 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331083 PEPMASS=833.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of calceolarioside A (delta mass: 356.1118 Da; putative annotation: N/A; putative formula: C27H17O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331083 SCANS=9544 125.024002 20.0 133.028397 41.0 135.044205 70.0 161.008606 15.0 161.023407 807.0 161.039795 23.0 162.026794 29.0 173.524399 19.0 173.544998 214.0 176.235992 11.0 221.127594 13.0 315.10849 29.0 341.086609 19.0 348.55899 13.0 361.198395 12.0 477.139191 999.0 478.142212 101.0 539.802979 13.0 682.02478 11.0 833.180786 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331084 PEPMASS=497.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331084 SCANS=9545 125.026802 203.0 137.021896 999.0 203.032898 93.0 271.060394 103.0 313.092987 166.0 329.101807 126.0 451.123413 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331085 PEPMASS=843.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kuwanon C (delta mass: 422.1682 Da; putative annotation: N/A; putative formula: C22H31O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3182:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331085 SCANS=9546 109.027199 11.0 121.0299 19.0 161.027405 10.0 163.001999 11.0 175.0009 23.0 190.064407 10.0 193.0867 67.0 219.067307 37.0 227.071793 36.0 239.040207 18.0 255.0681 15.0 283.025513 24.0 284.035095 13.0 297.039001 36.0 299.129791 360.0 300.134705 15.0 309.041199 116.0 311.128998 45.0 352.096008 21.0 421.165802 999.0 422.172485 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331086 PEPMASS=421.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ363257 Theophyline|Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 241.9869 Da; putative annotation: N/A; putative formula: C6H6N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2011_1:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331086 SCANS=9547 52.330299 17.0 55.0299 28.0 65.014397 38.0 65.998497 999.0 66.009804 128.0 67.030197 159.0 69.009499 177.0 79.017899 754.0 92.0261 166.0 94.041702 532.0 122.036102 218.0 127.734901 17.0 135.007599 143.0 135.031403 184.0 142.617096 17.0 148.235504 17.0 164.034195 72.0 167.294006 20.0 179.057907 233.0 234.453598 18.0 236.000595 17.0 262.306885 17.0 310.217407 17.0 362.690796 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331087 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_H:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331087 SCANS=9548 57.033901 68.0 59.0131 363.0 71.013199 162.0 72.9925 33.0 73.028999 30.0 75.008202 177.0 79.956902 21.0 80.050102 124.0 83.013298 14.0 85.028999 656.0 86.032204 15.0 87.008301 92.0 89.024101 69.0 95.013496 214.0 99.008499 259.0 101.024002 12.0 103.003403 78.0 109.065804 44.0 111.008698 35.0 113.0243 999.0 114.027603 48.0 115.003799 65.0 117.019302 104.0 119.050102 726.0 120.053596 42.0 121.029503 51.0 121.065697 31.0 124.007301 18.0 124.040298 136.0 129.019302 78.0 129.092102 39.0 157.014297 17.0 164.927505 33.0 175.024796 128.0 215.038193 12.0 215.069504 47.0 216.067093 12.0 221.013 12.0 223.028702 109.0 227.129196 85.0 233.154999 31.0 249.008102 18.0 251.024506 113.0 253.119507 167.0 277.143707 33.0 294.139099 54.0 295.02179 79.0 295.086487 60.0 295.127808 115.0 295.159607 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331088 PEPMASS=283.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-hydroxykynurenic acid (delta mass: 79.9598 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_23_Top10_posneg_neg:scan:3262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331088 SCANS=9549 90.035103 17.0 116.048203 17.0 116.048798 54.0 116.0494 170.0 116.049896 311.0 116.050499 436.0 116.051102 373.0 116.051697 225.0 116.052299 88.0 116.052902 21.0 131.036102 23.0 131.036804 46.0 131.037506 69.0 131.038193 65.0 131.039001 39.0 131.039703 16.0 132.0439 23.0 132.044601 42.0 132.045395 57.0 132.046097 47.0 132.046799 28.0 159.030304 25.0 159.031296 54.0 159.032196 85.0 159.033203 88.0 159.034103 58.0 159.035095 29.0 160.034607 17.0 160.035599 22.0 160.036499 34.0 160.037506 114.0 160.038406 375.0 160.039398 699.0 160.040405 999.0 160.041306 877.0 160.042297 535.0 160.043198 221.0 160.044205 59.0 160.045197 18.0 204.023102 19.0 204.024506 25.0 204.025894 78.0 204.027298 269.0 204.028595 527.0 204.029999 787.0 204.031403 739.0 204.032806 464.0 204.034195 210.0 204.035507 59.0 204.036896 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331089 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 74.0011 Da; putative annotation: N/A; putative formula: C3H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:8780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331089 SCANS=9550 59.012798 999.0 60.464699 120.0 61.987499 422.0 65.692596 136.0 68.207199 139.0 71.012901 519.0 72.992203 665.0 73.551903 125.0 87.008003 177.0 87.484299 142.0 89.023697 364.0 91.232399 128.0 93.075104 121.0 98.956299 129.0 101.023499 298.0 103.919296 450.0 109.742699 129.0 113.023499 174.0 116.927803 258.0 119.010597 262.0 119.034302 201.0 120.387199 142.0 126.848801 134.0 133.042099 130.0 138.089798 154.0 141.029999 126.0 152.507095 134.0 157.976395 233.0 163.001007 243.0 166.931107 138.0 170.710205 128.0 171.002701 141.0 185.972107 294.0 206.990402 254.0 225.001694 166.0 236.269897 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331090 PEPMASS=468.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 44.9851 Da; putative annotation: N/A; putative formula: H-1NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331090 SCANS=9551 71.013802 20.0 83.050201 74.0 93.0345 10.0 101.024399 28.0 109.029503 34.0 111.045197 211.0 113.024498 31.0 121.029602 16.0 123.045197 317.0 137.024506 127.0 155.035004 313.0 159.029999 12.0 161.045593 228.0 202.078796 21.0 273.098114 36.0 285.098114 75.0 317.087891 93.0 423.129486 999.0 423.161591 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331091 PEPMASS=457.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 116.0472 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:5583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331091 SCANS=9552 50.209801 11.0 59.0131 47.0 70.454498 11.0 71.013199 68.0 74.152702 11.0 87.008598 18.0 89.024101 126.0 98.5867 13.0 101.0243 60.0 113.024597 48.0 113.310303 13.0 115.0037 19.0 115.039902 378.0 119.035103 62.0 125.0243 13.0 131.034302 22.0 143.034607 12.0 161.044601 56.0 179.034302 20.0 179.056107 51.0 179.866592 13.0 221.067001 80.0 223.561707 14.0 254.007202 14.0 341.111298 61.0 457.157288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331092 PEPMASS=418.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 239.2629 Da; putative annotation: N/A; putative formula: C16H33N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:OC-2:scan:4357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331092 SCANS=9553 59.013699 30.0 59.741798 17.0 60.123501 14.0 61.7356 14.0 67.9981 14.0 68.638397 17.0 70.059303 13.0 71.013901 29.0 76.895401 14.0 78.193604 14.0 82.830704 15.0 89.024498 189.0 92.9282 48.0 94.925102 48.0 101.024498 88.0 113.024597 57.0 119.035103 181.0 129.289597 16.0 131.035202 26.0 136.496597 15.0 138.819107 17.0 140.361206 18.0 143.035202 66.0 149.045395 19.0 161.045502 107.0 173.721603 19.0 174.300095 16.0 178.750107 18.0 179.052597 11.0 179.056396 999.0 179.061005 27.0 185.0448 17.0 193.449402 16.0 204.314407 15.0 210.761993 38.0 210.7686 89.0 213.666 17.0 216.970398 16.0 218.571304 17.0 221.066605 85.0 240.379898 17.0 263.076996 204.0 281.087189 40.0 344.62149 16.0 415.672913 17.0 418.112915 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331093 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 94.0412 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331093 SCANS=9554 57.034302 38.0 59.013599 240.0 71.013802 103.0 72.992996 43.0 75.008797 188.0 85.0243 13.0 85.029503 427.0 87.008598 60.0 89.024399 511.0 93.0345 387.0 94.037697 18.0 95.013702 170.0 99.008698 168.0 99.925797 64.0 103.0037 51.0 103.920303 21.0 111.008499 13.0 113.024399 780.0 114.027603 18.0 115.003304 14.0 116.928497 999.0 117.019302 87.0 117.928497 99.0 129.019302 74.0 129.056 37.0 140.999603 17.0 157.013107 42.0 158.082397 20.0 172.885895 93.0 175.024994 112.0 180.998795 14.0 181.897598 12.0 182.954193 14.0 183.927307 16.0 185.9216 54.0 199.9375 13.0 200.881195 382.0 201.038193 114.0 201.881699 44.0 205.860901 13.0 212.002502 176.0 221.842606 74.0 224.988403 55.0 225.993301 39.0 251.055893 19.0 267.807709 19.0 268.97821 17.0 269.066803 236.0 269.177002 19.0 269.212189 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331094 PEPMASS=417.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331094 SCANS=9555 59.012501 13.0 67.017502 13.0 73.028198 13.0 99.043999 42.0 101.0233 13.0 159.044006 16.0 161.023407 186.0 161.059799 27.0 163.002502 57.0 173.023499 76.0 173.060196 23.0 174.031403 17.0 177.018799 18.0 177.054703 32.0 185.060303 28.0 187.039307 185.0 188.047699 31.0 189.018295 76.0 190.026596 78.0 191.034103 76.0 191.070404 13.0 200.011307 67.0 201.054993 196.0 203.034302 27.0 203.070694 21.0 204.042206 156.0 204.993896 15.0 205.013702 443.0 205.048904 84.0 206.0215 999.0 211.039398 56.0 213.055801 14.0 214.026596 28.0 219.065903 63.0 227.034393 26.0 229.050293 263.0 231.029495 18.0 231.066803 14.0 245.045105 28.0 247.060898 148.0 255.029999 63.0 259.061707 18.0 273.041504 42.0 275.056396 22.0 287.056091 156.0 305.069 11.0 313.070496 11.0 331.082306 27.0 349.092987 388.0 417.084198 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331095 PEPMASS=573.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 386.1943 Da; putative annotation: N/A; putative formula: C22H31N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097007_n:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331095 SCANS=9556 57.0331 22.0 59.012402 15.0 85.028297 11.0 101.023102 174.0 113.095901 13.0 123.080299 18.0 125.095802 25.0 141.090897 47.0 143.106995 19.0 167.071106 13.0 169.087097 19.0 185.081406 25.0 187.096893 999.0 189.636993 11.0 295.037201 11.0 395.807587 10.0 513.338318 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331096 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.0735 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331096 SCANS=9557 59.013699 47.0 65.003197 80.0 71.013702 27.0 81.0345 45.0 83.013802 260.0 93.034599 60.0 97.029503 22.0 107.013901 221.0 121.029503 333.0 122.037399 59.0 123.008904 57.0 123.045197 833.0 124.016602 89.0 125.024399 999.0 125.0327 19.0 131.013901 38.0 133.050705 61.0 149.024307 19.0 151.003693 910.0 168.0065 57.0 169.014297 408.0 175.003693 73.0 193.014206 52.0 202.078796 147.0 202.095901 26.0 211.024902 25.0 271.046112 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331097 PEPMASS=293.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 144.0434 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331097 SCANS=9558 57.033298 63.0 59.012699 217.0 65.352097 37.0 67.306702 41.0 69.033401 43.0 70.628403 43.0 71.012497 237.0 72.991699 117.0 73.028198 78.0 74.940903 40.0 77.277199 38.0 78.957603 193.0 80.963997 570.0 81.033203 44.0 83.012703 78.0 85.028397 218.0 85.0327 43.0 87.007698 196.0 89.023201 399.0 90.026497 104.0 93.033302 41.0 96.958702 233.0 96.9683 313.0 97.028099 86.0 101.023201 135.0 106.335197 45.0 111.043999 62.0 113.023201 173.0 119.033997 59.0 129.0186 114.0 131.033997 713.0 143.034103 129.0 145.905304 41.0 155.034195 66.0 158.023499 51.0 159.0289 54.0 161.045105 173.0 173.044296 285.0 173.092896 58.0 174.039505 52.0 179.055801 221.0 186.396896 45.0 191.055603 144.0 201.693802 49.0 203.103699 51.0 213.017807 62.0 275.078888 132.0 293.034485 173.0 293.087708 999.0 293.117493 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331098 PEPMASS=503.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 336.0819 Da; putative annotation: N/A; putative formula: C12H12N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331098 SCANS=9559 57.0331 17.0 65.001801 13.0 81.033096 124.0 82.036499 24.0 83.012398 57.0 84.0158 11.0 92.177498 11.0 93.033096 96.0 94.036697 26.0 107.012398 12.0 119.048897 100.0 120.052399 44.0 123.034798 10.0 123.0439 322.0 124.047302 134.0 125.023201 208.0 125.048897 13.0 126.026497 58.0 135.044403 15.0 149.023102 21.0 151.002396 39.0 152.0056 12.0 167.033997 999.0 168.022202 10.0 168.037292 460.0 168.052094 15.0 169.039001 73.0 179.034103 110.0 180.037292 48.0 181.040604 10.0 189.0159 28.0 189.055496 17.0 190.058899 11.0 192.037292 10.0 273.045898 13.0 273.076996 815.0 274.080414 971.0 275.082794 183.0 276.085785 20.0 295.058899 83.0 296.062012 92.0 297.064087 17.0 316.089996 13.0 435.129608 42.0 436.132812 170.0 437.133514 42.0 458.114807 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331099 PEPMASS=539.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 344.1323 Da; putative annotation: N/A; putative formula: C15H25N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331099 SCANS=9560 57.0331 20.0 59.012402 54.0 61.9869 39.0 71.012398 33.0 72.991699 29.0 75.007301 288.0 85.028 22.0 87.0075 74.0 89.023102 20.0 92.177101 21.0 99.007401 40.0 101.023201 12.0 105.017799 17.0 112.984299 43.0 129.018097 147.0 159.029205 15.0 165.039093 60.0 177.039093 21.0 195.050293 999.0 196.053802 81.0 197.055496 11.0 250.018402 14.0 455.096802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331100 PEPMASS=761.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 35.9929 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331100 SCANS=9561 113.027901 46.0 125.023598 63.0 214.047806 68.0 274.988403 70.0 299.169098 384.0 401.135406 60.0 407.194214 35.0 443.209412 88.0 461.221802 66.0 503.219299 51.0 537.203003 31.0 593.258423 358.0 678.735474 37.0 714.383972 35.0 725.30072 999.0 726.305298 152.0 761.289917 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331101 PEPMASS=395.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331101 SCANS=9562 57.033901 28.0 59.013199 763.0 69.034203 64.0 71.0131 918.0 71.016502 19.0 72.9925 21.0 73.029198 99.0 75.0084 10.0 78.958603 12.0 81.034401 56.0 83.013397 48.0 85.0289 122.0 87.008301 22.0 89.0243 999.0 95.013496 31.0 97.029404 123.0 99.0084 101.0 99.0448 11.0 101.024399 257.0 101.060997 863.0 113.024597 160.0 115.040001 11.0 115.076302 11.0 119.034897 29.0 125.0243 426.0 131.035095 229.0 143.034897 47.0 143.070908 30.0 149.046494 187.0 161.024902 40.0 191.055496 90.0 219.029694 30.0 233.066406 99.0 239.055695 20.0 293.089996 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331102 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 144.0417 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331102 SCANS=9563 57.034302 160.0 59.014198 193.0 67.034302 65.0 71.015701 67.0 75.007698 184.0 85.028801 122.0 87.009903 25.0 99.008598 79.0 99.049004 53.0 101.023697 240.0 109.039803 28.0 112.049004 84.0 129.019104 301.0 141.018097 63.0 145.097595 223.0 149.042404 32.0 152.082993 425.0 159.030304 134.0 161.046295 403.0 177.041306 106.0 180.065308 36.0 183.014297 179.0 192.979996 258.0 195.050293 999.0 195.120499 37.0 209.094803 115.0 209.106003 38.0 215.088394 233.0 235.070206 81.0 237.064194 286.0 251.128098 42.0 279.058899 44.0 339.087585 927.0 339.129608 195.0 339.151306 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331103 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 184.11 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331103 SCANS=9564 61.3022 21.0 69.227997 19.0 71.013702 476.0 72.1549 20.0 73.029297 153.0 73.741997 18.0 73.9086 18.0 75.958099 19.0 76.1185 19.0 83.013802 77.0 85.029404 215.0 89.0243 253.0 95.013603 31.0 97.029503 21.0 99.008797 28.0 101.024399 374.0 113.024399 284.0 119.035004 136.0 120.632103 23.0 120.996696 34.0 125.024498 23.0 137.270004 19.0 143.034897 71.0 143.040695 22.0 154.895706 21.0 159.029694 52.0 161.045593 432.0 165.092102 136.0 173.501801 50.0 179.056 90.0 201.071793 22.0 202.078796 999.0 202.096695 57.0 202.101105 101.0 202.987 24.0 226.998795 35.0 242.994095 45.0 270.988586 46.0 296.264313 24.0 298.872498 20.0 300.99939 79.0 301.165985 193.0 326.978912 83.0 344.989105 81.0 345.156006 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331104 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 219.0738 Da; putative annotation: N/A; putative formula: C8H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_85_04:scan:10673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331104 SCANS=9565 59.012001 811.0 67.026001 46.0 67.028 45.0 71.0121 634.0 72.007401 10.0 72.991302 13.0 73.027901 34.0 85.027901 57.0 86.023201 46.0 87.007202 101.0 89.022903 999.0 95.012299 65.0 97.028 18.0 98.0233 16.0 100.039001 268.0 101.023003 404.0 112.039001 11.0 113.023102 310.0 119.033798 127.0 124.039398 19.0 128.034103 175.0 131.033798 248.0 142.050095 41.0 143.033997 64.0 149.044601 15.0 161.044693 77.0 179.055298 84.0 221.066299 135.0 325.1539 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331105 PEPMASS=335.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Enterolactone (delta mass: 37.9736 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331105 SCANS=9566 34.965599 15.0 36.963699 214.0 96.955803 12.0 107.044601 72.0 119.045303 15.0 121.060997 73.0 133.061005 15.0 145.058807 12.0 165.051193 67.0 189.052399 85.0 253.117599 262.0 255.127197 15.0 296.184814 15.0 297.111908 999.0 299.123505 65.0 335.1362 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331106 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid (delta mass: 34.0058 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331106 SCANS=9567 71.033997 23.0 118.837898 23.0 119.087601 34.0 125.098701 30.0 137.097397 53.0 152.996506 29.0 155.108093 35.0 171.101196 307.0 173.000504 37.0 178.417404 26.0 185.116501 95.0 194.984802 23.0 195.101303 121.0 200.994904 32.0 201.111694 44.0 227.126801 30.0 241.966599 24.0 256.984711 35.0 259.991089 26.0 273.185303 28.0 280.984589 101.0 291.196014 317.0 301.179688 36.0 304.984894 51.0 309.207886 999.0 324.990295 28.0 327.218109 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331107 PEPMASS=715.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 362.2097 Da; putative annotation: N/A; putative formula: C14H30N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC54:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331107 SCANS=9568 51.745998 22.0 53.194599 22.0 59.012199 54.0 63.865398 24.0 71.012299 33.0 73.502197 23.0 75.006897 26.0 85.028099 108.0 88.693604 25.0 91.905098 160.0 95.267403 25.0 99.007202 37.0 99.924301 66.0 107.887001 25.0 110.336304 27.0 113.023102 387.0 134.893906 32.0 163.787094 27.0 175.0242 68.0 177.128006 443.0 234.372894 29.0 271.128296 27.0 353.161194 999.0 354.16629 111.0 473.753387 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331108 PEPMASS=665.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 172.073 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331108 SCANS=9569 50.844799 87.0 51.772701 77.0 59.013199 126.0 63.0821 85.0 64.295097 84.0 64.450302 81.0 71.704597 85.0 73.541496 89.0 73.589203 101.0 77.026497 89.0 84.599998 100.0 91.066101 97.0 103.998596 84.0 104.309601 97.0 112.985603 131.0 125.0242 97.0 137.658295 97.0 300.998901 122.0 313.144287 181.0 331.155487 520.0 344.832397 110.0 356.12619 152.0 387.223297 98.0 416.558411 105.0 453.656586 120.0 475.195404 123.0 493.20639 999.0 494.209686 332.0 507.222809 161.0 535.21698 506.0 536.221375 202.0 582.20752 120.0 590.494202 120.0 638.454895 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331109 PEPMASS=787.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 460.2659 Da; putative annotation: N/A; putative formula: C20H32N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331109 SCANS=9570 53.0224 67.0 53.7873 68.0 56.468899 65.0 57.781601 76.0 59.0131 80.0 59.104198 68.0 62.052299 81.0 71.013397 96.0 82.091797 73.0 83.049896 430.0 95.622299 66.0 102.683601 78.0 109.029701 134.0 117.398102 82.0 121.029404 439.0 125.024399 124.0 138.068497 83.0 147.045105 114.0 150.760895 84.0 170.640198 73.0 179.072006 97.0 183.139297 109.0 187.8965 83.0 194.428802 86.0 205.086899 999.0 206.090698 191.0 223.132294 122.0 249.111404 188.0 255.731094 83.0 263.14859 88.0 301.034698 116.0 327.123688 991.0 328.127991 230.0 371.238495 92.0 397.633514 95.0 461.597198 89.0 498.564514 91.0 704.448425 115.0 780.724426 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331110 PEPMASS=317.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 124.0143 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331110 SCANS=9571 52.82 30.0 59.012299 800.0 71.012299 209.0 72.987198 37.0 72.991501 488.0 73.028198 44.0 75.007103 83.0 77.004898 111.0 78.957703 71.0 85.027901 343.0 89.022598 141.0 90.002502 32.0 95.012199 198.0 96.968002 97.0 99.007202 97.0 101.022598 89.0 103.001999 167.0 103.918602 42.0 111.006897 280.0 112.049896 56.0 113.022697 855.0 115.001999 40.0 116.926903 33.0 117.016502 38.0 119.8955 43.0 124.005096 43.0 125.034798 62.0 125.044998 291.0 128.033203 48.0 129.017502 74.0 131.033005 48.0 133.012405 45.0 141.017395 999.0 145.095795 63.0 175.022903 116.0 187.813293 30.0 193.033005 323.0 201.085205 41.0 201.959198 133.0 206.046204 63.0 209.101196 95.0 221.841003 69.0 222.041 57.0 227.1129 224.0 234.973694 229.0 253.081497 165.0 257.088196 56.0 300.118286 49.0 317.050201 507.0 317.124207 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331111 PEPMASS=324.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 149.8051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331111 SCANS=9572 57.033199 34.0 59.012402 205.0 71.012299 69.0 72.9916 14.0 73.027901 10.0 75.007202 102.0 83.012299 11.0 85.028 388.0 87.007301 34.0 89.023201 27.0 95.012199 158.0 99.007103 144.0 103.001999 76.0 110.939102 155.0 112.936302 289.0 113.022697 999.0 114.0271 10.0 115.002197 34.0 115.028801 11.0 117.017197 62.0 129.018295 44.0 150.143204 11.0 157.012497 29.0 175.023102 287.0 286.971893 70.0 288.968109 154.0 324.945099 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331112 PEPMASS=584.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Acetamidophenyl .beta.-D-glucuronide (delta mass: 258.085 Da; putative annotation: N/A; putative formula: C10H14N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_115NEG:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331112 SCANS=9573 50.7826 56.0 51.629299 75.0 53.405102 75.0 58.560001 65.0 59.2341 62.0 59.4258 54.0 62.9193 63.0 66.708801 68.0 85.0299 123.0 95.014397 82.0 99.009399 62.0 101.497101 67.0 113.025398 474.0 118.6726 67.0 138.370605 56.0 146.1716 63.0 150.057007 177.0 151.964203 55.0 169.797699 64.0 175.025696 117.0 233.421204 61.0 302.640594 59.0 326.091187 999.0 529.744995 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331113 PEPMASS=483.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Populoside (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331113 SCANS=9574 112.985703 10.0 123.045303 16.0 134.037506 16.0 135.045303 97.0 145.029694 15.0 161.024506 91.0 179.035095 455.0 202.078796 43.0 205.050705 15.0 285.076904 80.0 323.077515 11.0 437.143005 12.0 447.129303 999.0 483.105896 85.0 483.186707 69.0 483.222595 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331114 PEPMASS=719.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 540.3299 Da; putative annotation: N/A; putative formula: C29H48O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331114 SCANS=9575 52.219501 224.0 55.0182 304.0 59.0131 999.0 61.4921 258.0 71.013298 801.0 73.028999 297.0 76.269402 238.0 83.5681 283.0 85.029297 429.0 89.023804 529.0 91.888901 371.0 91.8936 288.0 94.753601 271.0 98.098 279.0 98.319603 275.0 101.0242 691.0 113.024101 540.0 124.906403 279.0 154.062103 260.0 163.8526 294.0 179.056503 332.0 190.970001 316.0 284.260406 324.0 311.867706 303.0 348.245911 473.0 699.384216 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331115 PEPMASS=671.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 492.2926 Da; putative annotation: N/A; putative formula: C29H40N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D6_35:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331115 SCANS=9576 50.807701 96.0 57.036499 90.0 57.7939 95.0 59.013 999.0 71.013199 544.0 85.028999 174.0 89.024002 367.0 101.023903 358.0 104.663696 124.0 113.024498 264.0 119.034698 267.0 242.106903 163.0 509.294586 354.0 587.242188 150.0 671.350586 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331116 PEPMASS=457.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 114.0852 Da; putative annotation: N/A; putative formula: C7H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331116 SCANS=9577 54.136799 71.0 59.014099 999.0 71.014198 469.0 82.066498 69.0 89.024696 881.0 101.025597 399.0 113.025497 277.0 118.141502 64.0 119.034698 341.0 127.003403 119.0 141.092194 91.0 158.905197 81.0 161.0466 134.0 179.057907 192.0 227.072998 148.0 251.036804 82.0 293.054291 100.0 295.031097 154.0 343.131012 362.0 347.080688 74.0 371.087585 78.0 389.146088 123.0 421.055511 102.0 457.077698 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331117 PEPMASS=773.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 467.1219 Da; putative annotation: N/A; putative formula: C17H29N3O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH1_3:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331117 SCANS=9578 57.787498 32.0 67.287201 30.0 74.0233 47.0 127.6437 32.0 128.034103 240.0 128.796295 34.0 143.044495 206.0 146.044296 47.0 160.005798 101.0 179.044998 51.0 197.055695 45.0 200.057007 76.0 210.089401 55.0 243.978699 34.0 254.077301 192.0 272.087585 473.0 273.090515 46.0 288.066315 102.0 298.10611 43.0 304.062286 276.0 306.078186 999.0 307.081604 53.0 326.096985 47.0 332.093506 46.0 344.108398 47.0 376.086792 84.0 378.101105 125.0 466.112793 39.0 468.123688 54.0 611.139099 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331118 PEPMASS=1520.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 684.714 Da; putative annotation: N/A; putative formula: C48H92O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:10970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331118 SCANS=9579 152.993896 69.0 208.880402 11.0 222.998596 54.0 241.009003 234.0 255.229904 178.0 256.232697 13.0 259.019287 16.0 281.245087 256.0 282.248199 20.0 297.034088 40.0 391.221405 22.0 417.236298 149.0 418.238708 14.0 435.246185 12.0 553.271118 27.0 579.286682 156.0 580.289917 18.0 597.298828 28.0 835.524475 999.0 836.527222 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331119 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331119 SCANS=9580 51.534599 102.0 59.012501 999.0 71.012497 749.0 71.445999 95.0 85.028099 184.0 87.006699 102.0 89.023102 287.0 101.022903 418.0 113.022797 370.0 119.0336 246.0 125.023003 112.0 136.014893 245.0 151.038605 252.0 151.074905 243.0 153.905197 130.0 183.102097 557.0 241.048096 114.0 245.731506 136.0 263.393402 108.0 273.534393 108.0 297.110199 127.0 345.060486 199.0 345.098907 300.0 345.157593 735.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331120 PEPMASS=623.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 270.1083 Da; putative annotation: N/A; putative formula: C10H18N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC163:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331120 SCANS=9581 59.012402 78.0 71.012299 30.0 71.945396 19.0 72.9916 114.0 74.764801 15.0 75.007401 20.0 85.027901 161.0 85.554199 17.0 87.0075 32.0 91.902802 97.0 91.909103 44.0 95.012199 27.0 99.0075 74.0 103.002197 21.0 108.0028 19.0 113.023003 382.0 117.017303 23.0 124.323303 20.0 143.192505 22.0 159.975494 20.0 164.634506 19.0 175.024704 100.0 177.127396 476.0 269.139313 85.0 330.199097 19.0 345.917389 21.0 353.161285 999.0 354.164307 77.0 408.697388 20.0 452.570404 20.0 483.877502 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331121 PEPMASS=289.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 59.9551 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331121 SCANS=9582 100.038803 480.0 116.050797 689.0 118.058403 87.0 142.065994 501.0 156.0737 350.0 185.105392 354.0 229.096893 999.0 289.047211 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331122 PEPMASS=193.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 24.0012 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331122 SCANS=9583 55.018902 90.0 57.034302 91.0 59.013599 308.0 63.023701 102.0 65.003098 396.0 71.013702 148.0 79.957199 91.0 83.013603 891.0 85.029297 234.0 96.959999 999.0 99.925797 151.0 102.927101 65.0 102.933296 951.0 105.0345 514.0 107.013802 310.0 121.0298 181.0 130.939499 288.0 146.863403 89.0 149.024597 412.0 151.003693 439.0 165.091705 74.0 178.902802 115.0 182.478607 82.0 193.014404 351.0 193.052902 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331123 PEPMASS=505.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 21.982 Da; putative annotation: N/A; putative formula: C2H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331123 SCANS=9584 152.998398 39.0 227.0271 75.0 245.039993 14.0 255.230804 999.0 267.02359 19.0 277.219391 19.0 327.210785 14.0 391.227112 14.0 483.276794 762.0 505.256409 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331124 PEPMASS=728.642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 370.3454 Da; putative annotation: N/A; putative formula: C24H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2D_neg:scan:6110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331124 SCANS=9585 58.005001 18.0 58.028801 147.0 59.012798 302.0 61.987301 192.0 70.028603 58.0 71.012901 18.0 72.044296 62.0 84.044403 104.0 89.572304 16.0 96.044296 38.0 100.039398 430.0 101.042801 18.0 102.055 799.0 103.058403 21.0 112.984299 39.0 114.055099 999.0 114.062798 17.0 115.058296 56.0 139.084 16.0 169.906296 16.0 186.693298 22.0 225.2229 68.0 253.216995 25.0 255.2332 183.0 256.235413 30.0 264.242706 18.0 267.233398 619.0 268.236694 137.0 280.263794 54.0 292.263611 19.0 303.269501 30.0 303.305695 21.0 308.259491 19.0 310.273102 17.0 316.286499 27.0 322.275208 150.0 323.278015 43.0 326.269989 103.0 327.2724 21.0 340.286591 30.0 358.245392 28.0 358.296814 892.0 358.340393 17.0 358.348602 31.0 359.3013 186.0 415.766113 16.0 439.903595 16.0 627.168396 17.0 682.63501 18.0 683.632812 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331125 PEPMASS=886.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_5:scan:5682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331125 SCANS=9586 96.959702 24.0 152.995804 58.0 173.405304 28.0 173.422302 86.0 202.078796 113.0 214.631607 11.0 235.781693 11.0 281.248596 81.0 283.264587 183.0 417.241699 113.0 419.257111 459.0 435.249115 13.0 437.267487 136.0 675.047913 10.0 701.511902 999.0 702.514587 42.0 731.941528 11.0 788.54303 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331126 PEPMASS=551.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 258.1843 Da; putative annotation: N/A; putative formula: C15H22N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:3982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331126 SCANS=9587 71.014 61.0 85.0299 65.0 125.098099 23.0 127.077103 38.0 151.076401 12.0 153.127899 98.0 192.114304 33.0 207.138596 62.0 220.146194 335.0 221.154099 821.0 235.134003 33.0 236.105194 999.0 237.112595 21.0 239.034897 30.0 255.030396 26.0 257.176208 370.0 293.176392 617.0 536.075317 34.0 551.099915 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331127 PEPMASS=881.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 540.146 Da; putative annotation: N/A; putative formula: C20H34N2O9P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331127 SCANS=9588 70.693703 32.0 71.010696 39.0 71.013901 369.0 73.029701 152.0 83.014297 73.0 85.029999 62.0 88.899902 31.0 89.025002 386.0 97.030403 187.0 101.025398 714.0 113.025902 210.0 115.041496 50.0 119.035896 200.0 143.0345 141.0 150.434799 37.0 161.044601 999.0 179.054092 395.0 221.066193 513.0 263.077789 66.0 341.108093 253.0 377.087189 184.0 383.119507 371.0 425.130707 84.0 438.467285 38.0 539.138489 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331128 PEPMASS=453.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 208.0851 Da; putative annotation: N/A; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331128 SCANS=9589 82.030197 82.0 109.041901 11.0 112.041801 22.0 114.0569 20.0 116.072701 227.0 127.051804 146.0 127.088097 73.0 128.035904 986.0 163.085999 17.0 166.086594 36.0 179.0439 23.0 181.096603 28.0 183.112106 483.0 225.086899 12.0 227.102997 999.0 245.113998 39.0 295.080994 19.0 338.13559 28.0 453.1987 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331129 PEPMASS=592.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 394.1496 Da; putative annotation: N/A; putative formula: C18H26N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331129 SCANS=9590 80.450699 14.0 81.035103 21.0 82.030296 311.0 82.9347 13.0 84.045998 30.0 85.030098 25.0 86.494598 13.0 92.051201 64.0 94.030602 132.0 95.014297 20.0 96.781601 15.0 98.062202 20.0 107.039101 20.0 108.0467 852.0 109.030998 23.0 110.026001 16.0 110.062401 33.0 112.041801 275.0 124.041199 84.0 126.056702 58.0 136.040405 999.0 159.6259 14.0 198.039597 216.0 200.397507 13.0 228.942993 17.0 431.893585 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331130 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 114.0678 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331130 SCANS=9591 51.499599 31.0 59.012798 156.0 71.012802 147.0 75.007698 295.0 80.872704 31.0 81.033699 39.0 85.028297 128.0 87.0075 39.0 89.023598 49.0 93.136497 35.0 99.007599 258.0 101.0597 75.0 103.002296 110.0 103.3339 30.0 113.059799 398.0 115.001602 34.0 115.075401 370.0 125.023201 35.0 129.018402 388.0 129.091003 71.0 131.033905 44.0 152.068405 39.0 157.0858 110.0 159.029099 42.0 175.023407 69.0 177.039703 371.0 187.124207 36.0 187.132797 69.0 195.050507 116.0 201.076004 85.0 201.093597 51.0 255.019699 126.0 275.221008 33.0 291.108185 999.0 291.180786 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331131 PEPMASS=919.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 83.9475 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:10888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331131 SCANS=9592 74.1035 21.0 75.858902 20.0 78.957497 110.0 85.029404 20.0 85.327797 20.0 86.057098 24.0 92.220001 157.0 92.840599 27.0 130.497498 23.0 152.9944 350.0 164.712997 24.0 174.166595 25.0 179.064102 24.0 222.9991 238.0 241.009705 893.0 255.230392 879.0 259.019806 94.0 281.245911 999.0 281.277313 37.0 297.034912 143.0 297.276886 106.0 315.0466 37.0 377.508392 27.0 391.2211 69.0 417.236694 293.0 520.493408 39.0 553.273193 66.0 579.288513 238.0 597.304321 35.0 835.527771 453.0 851.552673 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331132 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 230.1519 Da; putative annotation: N/A; putative formula: C12H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331132 SCANS=9593 50.965401 40.0 53.201401 34.0 53.702599 32.0 57.0331 106.0 59.012501 442.0 71.012398 249.0 72.991699 178.0 73.028 71.0 73.646797 40.0 75.007301 130.0 85.028 746.0 87.007103 80.0 89.023201 99.0 91.805496 75.0 95.012398 153.0 95.552803 46.0 99.0075 212.0 99.080101 135.0 103.002197 120.0 113.023003 717.0 115.002098 56.0 117.018097 57.0 129.090698 999.0 131.033707 44.0 149.132797 82.0 152.700699 43.0 157.013199 44.0 167.143097 208.0 175.024506 106.0 193.0336 84.0 229.086807 69.0 229.143402 227.0 299.160889 52.0 405.173889 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331133 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 224.1051 Da; putative annotation: N/A; putative formula: C7H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331133 SCANS=9594 55.3307 87.0 57.0331 152.0 59.012402 594.0 62.0947 91.0 69.033798 87.0 71.012398 552.0 72.991699 183.0 73.028099 100.0 73.095497 89.0 75.007103 261.0 85.028 999.0 87.007301 182.0 89.022903 177.0 92.094803 98.0 95.012299 229.0 95.862602 96.0 99.007301 267.0 101.023003 107.0 103.002098 123.0 111.404503 103.0 113.023102 938.0 113.568497 108.0 118.898499 95.0 121.064003 103.0 123.043602 158.0 125.022598 133.0 129.018005 164.0 135.043701 252.0 137.059402 124.0 155.700897 102.0 173.650299 124.0 179.069702 211.0 179.106796 196.0 193.034698 119.0 204.823807 124.0 205.031693 233.0 210.739899 121.0 222.702393 104.0 223.007202 159.0 223.042297 227.0 223.060898 303.0 223.096695 943.0 253.003601 110.0 275.092285 271.0 319.082611 175.0 319.117615 139.0 399.139191 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331134 PEPMASS=647.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 144.0389 Da; putative annotation: N/A; putative formula: C2H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331134 SCANS=9595 89.028 185.0 101.028999 79.0 143.027802 94.0 161.047897 66.0 179.056396 70.0 203.051498 280.0 221.072098 117.0 309.111786 92.0 323.094696 94.0 341.114502 532.0 467.116089 113.0 503.138489 176.0 503.1716 999.0 647.214722 766.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331135 PEPMASS=413.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 252.078 Da; putative annotation: N/A; putative formula: C8H16N2O5S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331135 SCANS=9596 55.022598 125.0 57.038399 118.0 59.015598 844.0 59.028 131.0 69.038696 131.0 71.016098 936.0 71.031601 22.0 73.029503 256.0 83.015198 213.0 85.031601 585.0 89.025002 294.0 95.014397 63.0 97.032501 51.0 99.0084 352.0 101.024399 999.0 101.046204 106.0 113.026299 836.0 119.0299 170.0 119.040298 57.0 119.051697 113.0 125.023804 87.0 131.035599 89.0 143.034302 93.0 148.047394 126.0 150.044006 191.0 159.025604 327.0 161.045502 478.0 185.043594 35.0 251.110504 350.0 251.124496 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331136 PEPMASS=759.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 418.0303 Da; putative annotation: N/A; putative formula: C19H18N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331136 SCANS=9597 89.025597 41.0 113.022202 12.0 119.0355 31.0 161.043106 23.0 179.055496 115.0 199.000504 10.0 259.02301 10.0 340.041595 20.0 341.1091 999.0 342.111206 70.0 343.10141 13.0 343.132507 11.0 379.064911 231.0 380.065308 11.0 416.994507 11.0 417.020905 146.0 417.127594 14.0 477.046509 213.0 477.076813 17.0 478.046387 10.0 489.041199 46.0 519.058594 21.0 531.046875 36.0 531.069092 11.0 579.08728 12.0 759.142273 238.0 759.227783 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331137 PEPMASS=349.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 260.1621 Da; putative annotation: N/A; putative formula: C13H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331137 SCANS=9598 55.017502 11.0 57.033298 11.0 58.004799 46.0 59.012501 999.0 71.012398 481.0 72.9916 68.0 73.028099 10.0 83.012398 38.0 85.028 101.0 87.007401 24.0 89.023003 946.0 95.012497 37.0 101.016098 10.0 101.023003 452.0 113.023003 263.0 119.0336 273.0 131.034195 18.0 141.128098 12.0 143.033997 12.0 149.045303 10.0 169.121597 39.0 187.133301 54.0 243.138901 11.0 349.193787 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331138 PEPMASS=651.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 310.105 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331138 SCANS=9599 57.3517 40.0 59.012402 218.0 59.466301 38.0 60.978901 40.0 61.986801 110.0 65.321404 39.0 71.012398 299.0 83.011902 43.0 84.967697 45.0 85.028 186.0 89.023201 308.0 91.801201 55.0 95.012199 51.0 101.022903 236.0 109.027901 44.0 111.070702 40.0 113.0233 255.0 119.033203 71.0 123.0438 111.0 125.023003 86.0 135.0439 226.0 150.030899 362.0 151.038696 999.0 155.169296 48.0 161.044296 58.0 181.423492 47.0 188.2332 47.0 253.070801 761.0 327.109406 288.0 407.849792 56.0 469.662415 52.0 477.738098 49.0 489.162903 136.0 578.046814 51.0 588.481201 45.0 589.08667 46.0 651.21521 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331139 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0679 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331139 SCANS=9600 55.018101 56.0 57.033798 48.0 58.005199 100.0 59.013199 490.0 61.777302 33.0 71.013298 999.0 72.444099 32.0 72.992599 115.0 73.029099 139.0 80.133202 32.0 83.013496 83.0 85.029198 289.0 87.008499 50.0 89.024101 510.0 94.995003 65.0 95.013702 75.0 95.050102 46.0 96.960098 360.0 99.008797 63.0 101.024399 546.0 106.949097 36.0 107.0504 40.0 113.024498 335.0 119.035103 247.0 125.024399 146.0 125.0606 73.0 137.0242 87.0 143.034897 46.0 143.071503 46.0 151.039001 42.0 157.050705 54.0 159.029999 73.0 161.045502 613.0 179.055405 89.0 305.069092 393.0 305.123688 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331140 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 236.1056 Da; putative annotation: N/A; putative formula: C14H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:4963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331140 SCANS=9601 51.4086 28.0 51.717499 31.0 56.017399 36.0 66.776802 33.0 69.838303 37.0 71.013603 121.0 73.029198 135.0 75.008598 46.0 75.558998 32.0 85.029297 143.0 87.008598 77.0 96.816498 37.0 99.008598 56.0 99.319504 31.0 113.024399 188.0 123.4394 36.0 126.502602 34.0 129.019196 115.0 134.712006 37.0 159.029602 41.0 173.473099 147.0 177.031998 58.0 177.040802 979.0 182.486893 32.0 187.835403 35.0 191.107895 268.0 195.0513 79.0 199.963394 41.0 277.108795 58.0 395.135315 75.0 413.143707 999.0 413.218811 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331141 PEPMASS=228.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 62.0015 Da; putative annotation: N/A; putative formula: C2H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331141 SCANS=9602 92.051003 34.0 93.9095 144.0 93.916496 12.0 94.058998 12.0 94.066597 182.0 107.0382 20.0 120.046204 15.0 122.061699 999.0 124.891998 14.0 125.899399 15.0 137.899597 276.0 138.056396 27.0 138.907303 35.0 140.071701 28.0 143.910095 13.0 166.051697 499.0 184.062393 70.0 210.040802 27.0 228.0522 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331142 PEPMASS=421.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 56.0281 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331142 SCANS=9603 51.372398 10.0 57.034801 999.0 59.014099 691.0 59.017899 29.0 69.035301 16.0 69.8209 12.0 71.014198 200.0 71.812798 13.0 73.029701 303.0 83.014297 55.0 85.0299 29.0 89.024803 224.0 95.050003 14.0 97.0298 12.0 97.0662 13.0 99.045502 790.0 99.053802 18.0 101.024902 525.0 102.949402 37.0 113.024803 143.0 113.061798 40.0 119.0354 70.0 123.045799 177.0 125.025002 242.0 130.533005 13.0 131.035507 28.0 141.056198 76.0 143.035904 36.0 146.939499 67.0 153.0569 30.0 156.918106 24.0 161.046494 63.0 174.879501 25.0 179.039093 14.0 179.057297 49.0 181.090897 12.0 183.651199 13.0 197.119797 30.0 218.870697 32.0 236.882202 21.0 241.109299 37.0 259.118896 34.0 287.01059 12.0 313.051086 15.0 377.184814 17.0 421.029602 29.0 421.16861 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331143 PEPMASS=326.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 147.0699 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331143 SCANS=9604 55.019402 12.0 59.014099 999.0 71.009102 12.0 71.014198 423.0 73.0298 46.0 83.014397 32.0 85.0299 73.0 87.009102 14.0 89.024803 642.0 95.014503 26.0 99.009598 13.0 101.016403 17.0 101.024902 435.0 113.025002 226.0 119.035599 214.0 119.046799 11.0 119.051598 14.0 131.035995 15.0 143.0354 11.0 146.061295 13.0 149.046204 17.0 161.047394 25.0 162.057205 21.0 164.046097 13.0 164.072403 408.0 164.090195 12.0 179.056198 10.0 189.068604 15.0 279.859314 10.0 307.823212 12.0 308.0672 54.0 325.8927 16.0 326.080994 12.0 326.125305 58.0 326.187408 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331144 PEPMASS=355.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.0538 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_M_NEG_MS2_rep1:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331144 SCANS=9605 59.013599 600.0 61.988201 448.0 71.013901 590.0 72.993202 79.0 73.029602 268.0 75.008797 26.0 78.919098 43.0 78.959099 60.0 80.965202 24.0 81.034599 24.0 83.014 138.0 85.029503 279.0 87.008904 88.0 89.024498 357.0 95.014 64.0 96.960098 161.0 97.029503 60.0 99.008904 110.0 101.024498 999.0 109.029503 90.0 110.9758 24.0 111.008797 43.0 113.024597 384.0 119.035202 108.0 125.024498 25.0 127.040298 108.0 129.019394 65.0 131.035202 55.0 143.034897 76.0 145.050797 76.0 155.0354 83.0 159.030701 47.0 161.0457 237.0 163.061798 69.0 179.056702 42.0 193.054993 31.0 193.072006 898.0 205.071899 53.0 217.0728 45.0 221.046097 25.0 233.114304 133.0 243.100204 24.0 309.1203 101.0 309.156586 39.0 311.082001 70.0 317.135986 225.0 319.103699 312.0 355.027008 32.0 355.070892 237.0 355.123505 879.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331145 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331145 SCANS=9606 59.013199 38.0 71.013397 86.0 78.166702 11.0 87.112297 10.0 89.0242 167.0 99.008698 38.0 101.024399 103.0 113.024399 43.0 119.035202 25.0 131.035004 38.0 149.045502 124.0 161.024597 44.0 161.045807 26.0 167.0345 15.0 185.659195 12.0 191.055801 26.0 193.0504 33.0 223.061401 38.0 233.065094 12.0 251.077805 15.0 253.073196 14.0 311.102112 14.0 319.692688 11.0 331.176788 26.0 361.09259 55.0 365.024689 11.0 433.150909 30.0 463.218597 999.0 523.14563 18.0 523.212891 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331146 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 118.0265 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331146 SCANS=9607 59.012798 249.0 66.827202 22.0 68.511597 24.0 70.598198 23.0 71.012802 137.0 72.224602 20.0 73.028503 63.0 75.007698 97.0 85.028397 41.0 89.0233 281.0 92.5411 31.0 97.028603 27.0 97.050697 28.0 101.0233 155.0 113.0233 96.0 115.0392 33.0 117.018303 256.0 117.064796 22.0 119.034103 181.0 127.0392 32.0 129.018097 39.0 135.065308 37.0 139.168304 23.0 141.018295 265.0 147.194199 26.0 179.055206 38.0 199.469101 24.0 207.053497 23.0 217.071198 173.0 268.446899 26.0 275.083893 24.0 279.072205 48.0 297.082397 999.0 297.118805 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331147 PEPMASS=527.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 352.0675 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331147 SCANS=9608 50.919201 24.0 59.014099 123.0 71.014297 76.0 72.993401 255.0 73.0298 320.0 85.0298 342.0 87.009102 856.0 87.015999 30.0 89.025101 43.0 95.014503 42.0 99.009201 56.0 101.024696 154.0 103.004303 55.0 103.040802 71.0 111.009598 29.0 113.024902 534.0 115.003998 243.0 115.040199 35.0 128.324005 24.0 129.019897 66.0 131.035599 398.0 139.040298 29.0 142.686905 24.0 143.0354 45.0 157.014999 281.0 175.010803 18.0 175.025604 999.0 193.036499 319.0 256.089905 26.0 291.036591 31.0 307.067688 32.0 333.053711 22.0 351.058105 287.0 411.739502 26.0 422.699799 25.0 467.067688 39.0 527.083679 67.0 527.189026 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331148 PEPMASS=607.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 458.1938 Da; putative annotation: Platyphylloside; putative formula: C25H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E6:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331148 SCANS=9609 52.966301 42.0 54.172001 48.0 55.127499 47.0 55.194302 51.0 59.013302 292.0 71.013298 297.0 71.914803 51.0 73.029404 64.0 85.007401 66.0 89.024002 999.0 92.320801 51.0 98.803398 59.0 99.008499 170.0 101.024399 377.0 113.0243 198.0 131.035004 467.0 136.041107 55.0 149.045593 981.0 175.919495 54.0 189.092606 112.0 191.055893 412.0 295.134613 128.0 327.230286 58.0 496.561615 61.0 506.678192 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331149 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 192.0636 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331149 SCANS=9610 57.033298 27.0 59.0126 701.0 59.140499 19.0 62.691502 17.0 69.033302 39.0 71.012604 615.0 73.028297 287.0 75.007599 81.0 80.222198 19.0 81.033302 28.0 83.012604 70.0 83.049103 57.0 85.028198 365.0 87.007599 46.0 89.023201 999.0 92.966003 20.0 95.012703 57.0 97.028397 66.0 99.0075 97.0 99.044098 46.0 101.0233 876.0 101.346603 19.0 101.568497 24.0 109.028297 73.0 111.007599 31.0 113.0233 636.0 115.039101 56.0 119.033798 206.0 125.023399 59.0 127.038902 237.0 129.018494 25.0 131.033905 257.0 143.033997 125.0 145.049698 279.0 149.044601 133.0 161.044693 335.0 161.051498 18.0 163.060501 152.0 175.060898 25.0 179.055405 239.0 191.055405 43.0 193.071198 664.0 205.071503 71.0 214.804001 258.0 214.817093 326.0 214.826294 24.0 221.066299 230.0 235.082504 46.0 280.203888 19.0 325.114288 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331150 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 324.1213 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098421_n:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331150 SCANS=9611 50.848202 43.0 54.434898 35.0 57.0331 130.0 59.012402 641.0 59.0672 34.0 59.428398 39.0 59.744099 39.0 62.5686 42.0 63.145302 39.0 69.073997 41.0 71.012398 814.0 73.027901 106.0 79.058296 42.0 81.032997 81.0 83.012604 50.0 85.028 105.0 89.023003 951.0 97.027901 57.0 99.007202 48.0 99.0438 278.0 99.080101 103.0 101.023003 255.0 103.038902 78.0 113.023201 222.0 125.0233 380.0 131.033295 230.0 132.136795 49.0 133.064697 180.0 137.0233 92.0 143.033707 74.0 145.085907 999.0 147.064804 64.0 149.044403 289.0 152.010696 44.0 161.045395 67.0 167.033493 216.0 167.070999 100.0 181.086197 382.0 191.054901 85.0 235.969498 42.0 237.010193 46.0 262.305389 49.0 263.156799 47.0 293.087494 400.0 311.151611 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331151 PEPMASS=784.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 67.9855 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_53.109:scan:2577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331151 SCANS=9612 140.013596 11.0 196.038895 12.0 253.219101 24.0 255.232101 435.0 281.248505 823.0 283.262207 11.0 452.276306 42.0 478.287994 12.0 716.518921 999.0 784.507324 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331152 PEPMASS=541.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 378.1893 Da; putative annotation: N/A; putative formula: C17H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331152 SCANS=9613 59.012501 497.0 68.198303 93.0 71.012604 199.0 73.028099 95.0 85.027901 110.0 89.023003 298.0 89.391502 42.0 96.999298 44.0 101.023003 231.0 103.038696 378.0 119.0336 126.0 126.587402 48.0 127.039101 51.0 138.374802 35.0 145.049194 99.0 161.021805 50.0 163.059998 999.0 169.122406 603.0 173.045502 65.0 186.017502 42.0 226.699005 35.0 230.0224 41.0 231.982498 32.0 294.542114 38.0 327.415802 38.0 331.176392 291.0 449.706696 46.0 454.511688 43.0 495.246613 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331153 PEPMASS=829.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 648.3525 Da; putative annotation: N/A; putative formula: C37H60OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331153 SCANS=9614 59.009899 15.0 59.012501 215.0 70.560097 15.0 71.012604 261.0 73.025002 16.0 73.028297 179.0 77.7202 14.0 81.033096 17.0 83.012299 64.0 85.028099 37.0 87.007401 29.0 89.023201 352.0 95.012398 19.0 97.028198 105.0 101.023201 999.0 103.038803 85.0 113.023399 142.0 115.038696 43.0 119.033997 126.0 125.023102 21.0 131.033905 34.0 143.024399 21.0 143.034103 205.0 145.050095 26.0 161.0448 309.0 163.060303 237.0 179.054596 41.0 205.070999 196.0 228.029404 18.0 247.082901 154.0 272.984009 15.0 296.958099 15.0 325.112488 18.0 396.238892 15.0 410.75589 13.0 447.88269 14.0 531.444885 14.0 671.615417 18.0 783.417725 814.0 829.425476 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331154 PEPMASS=1626.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chamaechromone (delta mass: 1085.2389 Da; putative annotation: N/A; putative formula: C45H51N9O15S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3184:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331154 SCANS=9615 83.011803 13.0 108.989502 14.0 123.011902 20.0 125.023598 648.0 126.028099 49.0 146.037704 104.0 151.001297 117.0 152.013397 18.0 162.030701 29.0 163.036407 14.0 189.066406 15.0 189.2117 13.0 190.023407 26.0 191.0336 28.0 197.060303 185.0 198.033707 14.0 198.062607 14.0 208.203506 15.0 217.012695 214.0 218.020004 33.0 219.025696 17.0 231.072601 16.0 233.042892 50.0 244.041 39.0 257.048004 25.0 259.024414 34.0 273.034393 14.0 275.065796 18.0 276.027588 49.0 298.046906 140.0 299.051788 143.0 300.065186 17.0 314.042908 93.0 314.105286 14.0 315.055389 27.0 325.038788 31.0 342.036804 143.0 343.045898 793.0 344.049408 57.0 359.098389 18.0 371.091492 17.0 389.0961 41.0 390.105194 47.0 415.084991 51.0 416.077087 19.0 431.114502 27.0 498.141815 19.0 541.112305 999.0 542.117676 212.0 543.122192 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331155 PEPMASS=515.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 324.0355 Da; putative annotation: N/A; putative formula: C12H4N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN24b:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331155 SCANS=9616 54.982899 10.0 55.630699 10.0 57.0331 26.0 60.519001 10.0 69.383301 12.0 71.012299 12.0 78.957397 240.0 85.027901 130.0 87.007004 221.0 92.190903 31.0 96.968002 159.0 111.007202 999.0 111.018898 49.0 113.022598 18.0 129.017807 59.0 150.978394 23.0 173.007904 52.0 191.000793 31.0 191.018707 985.0 191.036804 26.0 211.000504 247.0 323.0289 347.0 404.382294 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331156 PEPMASS=308.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 79.9599 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:2045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331156 SCANS=9617 78.958 280.0 87.005096 55.0 96.968102 999.0 138.978302 372.0 176.930801 105.0 210.992798 143.0 229.009796 775.0 308.961212 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331157 PEPMASS=356.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 97.9421 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331157 SCANS=9618 78.958702 40.0 96.959999 999.0 138.980103 38.0 168.990204 23.0 198.995605 26.0 241.016098 25.0 259.02121 254.0 356.992004 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331158 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 72.0228 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331158 SCANS=9619 78.959396 610.0 78.968597 62.0 96.968201 999.0 168.989899 202.0 210.993103 251.0 211.010498 377.0 229.003204 52.0 229.014603 419.0 301.039215 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331159 PEPMASS=1055.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 528.162 Da; putative annotation: N/A; putative formula: C32H24N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run569:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331159 SCANS=9620 109.029503 53.0 111.045097 87.0 121.029503 435.0 123.045197 150.0 137.024399 162.0 155.035095 208.0 161.045593 30.0 202.078796 30.0 285.098114 20.0 317.087708 22.0 389.124207 11.0 405.11911 120.0 421.114288 17.0 423.1297 277.0 509.145294 41.0 527.155518 999.0 561.161011 36.0 631.18158 201.0 665.187317 72.0 769.212219 10.0 1055.316528 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331160 PEPMASS=691.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 542.1667 Da; putative annotation: N/A; putative formula: C23H31N2O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331160 SCANS=9621 59.012798 531.0 71.012901 999.0 73.028603 527.0 85.028503 516.0 87.006897 152.0 89.0233 771.0 101.0233 873.0 113.023102 640.0 125.023399 157.0 125.462799 195.0 128.034103 449.0 131.033905 986.0 135.894394 144.0 136.031693 158.0 137.463394 155.0 149.044601 302.0 191.057098 221.0 316.604187 151.0 347.552795 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331161 PEPMASS=738.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 589.2379 Da; putative annotation: N/A; putative formula: C40H27N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331161 SCANS=9622 59.012901 154.0 71.012901 232.0 82.157501 51.0 85.028503 77.0 89.023499 222.0 96.204399 56.0 96.211502 53.0 101.0242 87.0 102.401901 49.0 113.023399 259.0 124.939301 56.0 128.034698 152.0 131.034607 238.0 147.044693 160.0 164.070999 999.0 177.076294 95.0 203.054398 59.0 291.887695 61.0 309.118591 434.0 423.154999 80.0 441.161407 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331162 PEPMASS=649.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 500.1775 Da; putative annotation: N/A; putative formula: C37H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331162 SCANS=9623 59.012901 457.0 68.5812 229.0 71.0131 899.0 73.037498 199.0 80.065598 189.0 87.008102 264.0 89.023499 805.0 101.023804 408.0 113.023697 629.0 120.261902 207.0 128.034302 999.0 131.034103 647.0 204.130203 235.0 207.087296 591.0 306.185486 322.0 321.11911 288.0 322.125488 214.0 339.130615 927.0 471.171997 519.0 509.030792 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331163 PEPMASS=282.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 132.0026 Da; putative annotation: N/A; putative formula: C2H5N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331163 SCANS=9624 65.998596 28.0 66.009903 90.0 72.0093 11.0 73.040703 13.0 78.009697 17.0 82.0411 22.0 107.036499 59.0 107.050102 10.0 108.020401 79.0 126.031097 212.0 128.035507 37.0 129.038895 23.0 133.015701 458.0 150.042297 999.0 151.026093 24.0 238.064194 14.0 281.969391 16.0 282.044891 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331164 PEPMASS=369.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 280.0655 Da; putative annotation: N/A; putative formula: C17H13O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331164 SCANS=9625 55.018902 82.0 56.011101 34.0 57.034698 79.0 58.006001 57.0 59.013901 974.0 66.786797 38.0 71.014 999.0 71.610802 37.0 72.254303 36.0 72.993301 94.0 73.0298 56.0 83.014198 85.0 85.0298 217.0 87.009102 48.0 89.024597 724.0 95.013901 57.0 101.024498 673.0 113.024696 264.0 119.035103 417.0 142.028 42.0 143.035202 64.0 149.046494 37.0 161.0466 73.0 179.050995 159.0 198.278595 41.0 207.071701 175.0 330.64801 37.0 350.878906 45.0 369.088806 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331165 PEPMASS=587.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 408.0465 Da; putative annotation: N/A; putative formula: C26H16O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331165 SCANS=9626 55.019001 72.0 55.503601 36.0 57.0345 50.0 58.006199 55.0 59.013802 760.0 67.464996 39.0 71.013901 894.0 72.993202 64.0 73.029701 181.0 77.134399 34.0 83.014 97.0 85.029602 168.0 87.009003 81.0 89.024498 495.0 89.302399 29.0 94.090401 31.0 95.013901 59.0 97.029701 150.0 99.008698 55.0 101.024498 784.0 113.024399 238.0 115.039497 49.0 119.035103 295.0 125.024902 46.0 131.035797 46.0 143.035095 153.0 158.263702 31.0 161.045502 317.0 179.050705 999.0 179.536301 34.0 213.820404 111.0 221.045898 378.0 304.821198 94.0 383.066406 583.0 466.966095 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331166 PEPMASS=746.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 405.1246 Da; putative annotation: N/A; putative formula: C20H23NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331166 SCANS=9627 61.986301 32.0 71.011803 12.0 73.026199 15.0 89.021797 30.0 97.029503 10.0 101.020599 70.0 102.028801 12.0 115.040398 12.0 119.032799 14.0 143.032196 63.0 161.044495 999.0 162.046494 148.0 163.049896 72.0 164.049194 11.0 179.056793 306.0 180.056793 49.0 181.059494 33.0 263.07901 78.0 264.080688 18.0 281.091003 34.0 282.086212 20.0 341.109497 623.0 342.109497 163.0 343.110992 84.0 344.119202 35.0 401.134399 24.0 403.138214 14.0 404.106598 40.0 683.227295 31.0 686.242798 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331167 PEPMASS=693.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 352.1003 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:25:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331167 SCANS=9628 71.014 812.0 73.029503 172.0 83.014397 131.0 85.030098 129.0 87.009399 104.0 89.025101 805.0 91.916298 48.0 95.014503 132.0 97.0308 81.0 99.009804 64.0 101.025398 999.0 113.025703 637.0 119.036003 292.0 131.035995 69.0 143.034698 198.0 147.495605 60.0 161.044205 472.0 166.012497 53.0 179.054794 308.0 196.260101 69.0 215.746506 56.0 221.065704 718.0 261.321014 59.0 310.065796 61.0 323.098785 226.0 358.812988 65.0 647.202393 966.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331168 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:7884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331168 SCANS=9629 57.033901 34.0 59.013199 293.0 71.013298 871.0 73.028999 217.0 83.013496 63.0 84.978897 25.0 85.029099 252.0 87.008499 53.0 89.024101 558.0 91.913803 77.0 95.013603 78.0 99.008698 110.0 101.021004 61.0 101.0242 741.0 102.027802 32.0 103.872498 25.0 113.024399 437.0 113.060898 35.0 119.035103 183.0 125.024399 109.0 143.035095 82.0 147.810196 29.0 149.045502 38.0 153.092102 48.0 159.029999 182.0 161.045502 999.0 162.048996 54.0 165.092194 42.0 169.014297 82.0 171.370499 30.0 179.056396 128.0 179.107697 244.0 180.111206 53.0 187.113205 31.0 191.035507 30.0 203.790604 26.0 205.123199 292.0 205.379303 27.0 206.126999 35.0 215.917206 29.0 216.518997 29.0 222.555801 33.0 223.134003 499.0 224.137802 77.0 225.150101 34.0 305.031189 43.0 309.846985 33.0 313.072205 49.0 387.201904 214.0 391.940796 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331169 PEPMASS=419.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 92.0467 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331169 SCANS=9630 57.012901 16.0 57.033901 21.0 59.013199 40.0 64.049797 17.0 66.956001 17.0 68.240997 16.0 69.1912 18.0 71.013298 32.0 72.356201 16.0 77.971901 17.0 81.990898 18.0 83.049797 464.0 84.053001 32.0 89.024101 19.0 91.039902 56.0 91.912201 22.0 91.914803 57.0 109.029404 117.0 109.491898 19.0 121.029404 454.0 121.603203 20.0 122.032799 32.0 127.343498 21.0 131.134705 19.0 147.045197 133.0 169.014206 65.0 179.070999 96.0 182.646896 19.0 193.033798 21.0 195.365997 22.0 205.086807 999.0 206.089996 143.0 206.830994 22.0 217.0867 21.0 227.035095 71.0 313.035492 25.0 321.076813 38.0 322.706604 22.0 327.123505 667.0 328.126495 136.0 367.740387 21.0 389.016113 23.0 416.638 24.0 419.170288 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331170 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 340.1522 Da; putative annotation: N/A; putative formula: C17H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:4351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331170 SCANS=9631 58.0047 80.0 59.012501 723.0 69.033302 115.0 69.830498 319.0 71.012398 674.0 73.028297 78.0 74.1604 57.0 83.012604 94.0 83.049202 64.0 85.027802 77.0 89.022903 496.0 96.781303 73.0 97.028297 110.0 99.0075 89.0 101.022903 92.0 104.161301 66.0 113.023201 146.0 125.022797 383.0 127.758499 58.0 131.0336 78.0 139.0746 57.0 143.033005 64.0 147.043304 142.0 149.044495 214.0 149.095795 676.0 183.100601 64.0 189.258102 59.0 191.055496 100.0 199.038895 57.0 233.065704 225.0 271.023407 95.0 284.032288 475.0 285.041199 355.0 293.087799 999.0 299.993286 76.0 300.028015 167.0 313.613312 64.0 336.232697 64.0 342.7659 61.0 443.190613 152.0 489.103485 588.0 489.166595 87.0 489.233398 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331171 PEPMASS=324.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.8162 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:5781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331171 SCANS=9632 51.0224 13.0 57.033001 29.0 59.009102 13.0 59.012299 212.0 71.012299 70.0 72.991302 21.0 75.007103 96.0 85.027802 385.0 87.007004 40.0 89.022598 25.0 95.0121 158.0 99.007004 152.0 103.001999 69.0 110.939201 152.0 112.936203 296.0 113.022598 999.0 115.001602 26.0 117.017601 65.0 129.017197 37.0 157.012695 16.0 175.022903 250.0 221.128204 17.0 286.9711 80.0 288.968414 134.0 324.945007 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331172 PEPMASS=883.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.3626 Da; putative annotation: N/A; putative formula: C48H44N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:12939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331172 SCANS=9633 51.0765 49.0 59.013199 693.0 59.7244 61.0 63.8172 57.0 66.150703 56.0 71.011597 68.0 71.013199 394.0 73.028702 101.0 73.727203 57.0 80.548103 65.0 86.072304 60.0 87.0084 154.0 87.6091 65.0 88.579597 68.0 89.024101 999.0 95.4981 60.0 101.0242 930.0 113.024399 365.0 119.034897 278.0 123.1847 68.0 125.024399 214.0 131.034805 149.0 142.231598 64.0 143.034805 144.0 161.045502 214.0 172.018906 60.0 179.056198 265.0 183.401993 63.0 190.231705 75.0 221.066895 120.0 221.841705 60.0 224.142303 65.0 273.207886 78.0 277.217285 301.0 278.220306 89.0 287.218903 74.0 325.819611 71.0 494.523102 75.0 535.736816 81.0 559.187805 123.0 560.18042 81.0 775.646484 103.0 827.839783 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331173 PEPMASS=709.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 516.1869 Da; putative annotation: N/A; putative formula: C25H24N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331173 SCANS=9634 134.037399 127.0 149.060898 72.0 178.027206 102.0 193.050598 999.0 202.078796 107.0 202.101196 11.0 441.133789 25.0 456.158112 17.0 471.181213 141.0 515.171021 235.0 709.228027 68.0 709.379395 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331174 PEPMASS=474.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 133.0345 Da; putative annotation: N/A; putative formula: C8H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331174 SCANS=9635 59.015099 12.0 71.0158 19.0 89.027702 152.0 101.016098 15.0 101.024597 15.0 113.024597 49.0 115.002296 66.0 119.033401 34.0 124.005798 17.0 132.012604 454.0 132.030594 999.0 132.044098 53.0 161.044403 39.0 161.053299 20.0 179.057404 154.0 221.070206 23.0 474.143311 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331175 PEPMASS=493.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 332.1291 Da; putative annotation: N/A; putative formula: C17H21N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331175 SCANS=9636 71.012604 886.0 72.015999 26.0 72.991898 59.0 73.028198 174.0 81.033401 19.0 83.012604 90.0 85.028297 253.0 87.007599 57.0 89.023201 999.0 90.026497 38.0 95.012703 30.0 97.028297 46.0 99.007599 150.0 101.023201 950.0 102.026497 41.0 111.007599 83.0 113.0233 491.0 114.026703 31.0 119.033897 129.0 125.0233 136.0 129.018097 34.0 131.033905 532.0 132.037399 28.0 143.033905 115.0 149.044601 322.0 159.0289 136.0 161.044601 799.0 162.048096 56.0 167.010696 29.0 171.1017 41.0 179.055298 23.0 191.055603 128.0 197.117798 46.0 209.117905 50.0 211.133606 459.0 212.136795 66.0 213.149902 26.0 233.066299 68.0 237.149796 41.0 253.092606 59.0 289.181793 39.0 293.088287 20.0 313.237793 29.0 315.18161 263.0 316.185089 55.0 327.218292 100.0 331.248993 79.0 447.223602 267.0 448.227112 75.0 493.302307 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331176 PEPMASS=489.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-2-Hydroxyglutaric acid (delta mass: 342.1153 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331176 SCANS=9637 51.655701 45.0 57.034199 101.0 78.958702 73.0 85.029198 206.0 91.972397 47.0 101.024101 155.0 103.039703 126.0 109.7855 45.0 129.019196 544.0 147.029495 999.0 157.675293 46.0 160.687607 46.0 214.875702 224.0 282.427887 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331177 PEPMASS=418.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 198.0978 Da; putative annotation: N/A; putative formula: C5H10N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331177 SCANS=9638 50.3778 11.0 54.033298 40.0 58.0284 15.0 59.012402 463.0 71.012398 92.0 78.957497 50.0 83.012299 22.0 89.022697 157.0 91.149498 12.0 96.968102 13.0 100.016296 11.0 100.038696 525.0 101.022797 294.0 103.918404 16.0 111.018204 12.0 112.038498 38.0 114.054199 28.0 116.015602 14.0 119.033302 164.0 128.033707 21.0 135.029602 20.0 142.049301 28.0 160.059601 42.0 177.031693 33.0 179.080505 60.0 193.008896 29.0 197.0914 999.0 198.094299 23.0 202.046204 20.0 215.100998 16.0 220.318405 40.0 263.947388 12.0 281.980194 18.0 302.018311 13.0 417.980286 27.0 418.180389 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331178 PEPMASS=495.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 320.1226 Da; putative annotation: N/A; putative formula: C15H21N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:4369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331178 SCANS=9639 56.344299 23.0 57.0331 30.0 59.012402 234.0 71.012398 107.0 72.991798 40.0 75.007103 118.0 78.957603 34.0 85.027901 412.0 87.007103 69.0 89.022903 62.0 95.012199 171.0 99.007401 144.0 99.415604 23.0 102.228996 26.0 103.0019 85.0 113.022697 999.0 115.0019 63.0 117.017799 60.0 128.015594 36.0 128.033798 53.0 129.017395 86.0 151.039001 39.0 154.060196 40.0 157.012299 25.0 175.023102 218.0 177.032104 26.0 220.057297 22.0 225.412094 25.0 240.082504 59.0 241.049606 36.0 256.071686 171.0 257.079315 33.0 270.088593 48.0 271.095612 424.0 279.136688 25.0 282.988708 50.0 332.929596 25.0 447.12851 47.0 495.14801 224.0 495.231415 28.0 495.247803 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331179 PEPMASS=474.847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 299.822 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:9156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331179 SCANS=9640 57.0331 50.0 59.012402 278.0 71.012299 167.0 75.007301 77.0 78.957397 53.0 84.941299 27.0 85.027901 453.0 87.007301 35.0 89.022797 45.0 95.012199 145.0 99.007004 138.0 103.002098 74.0 110.939301 200.0 112.936302 483.0 112.944603 36.0 113.022697 999.0 114.933197 178.0 115.002197 33.0 117.0177 66.0 118.902397 37.0 120.899498 34.0 125.0951 30.0 126.933998 34.0 128.931198 39.0 129.018402 30.0 129.053894 33.0 130.928894 29.0 141.015305 60.0 142.902405 42.0 144.900299 39.0 146.981201 56.0 152.994003 171.0 171.1017 38.0 175.023193 230.0 180.876099 44.0 209.078506 45.0 217.001999 31.0 222.869797 77.0 224.865997 190.0 226.863205 70.0 229.1436 36.0 262.840302 30.0 279.230713 66.0 305.245514 32.0 307.263 36.0 311.167694 43.0 393.222595 27.0 436.875885 76.0 438.868896 48.0 474.84549 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331180 PEPMASS=965.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 388.21 Da; putative annotation: N/A; putative formula: C19H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331180 SCANS=9641 109.028999 35.0 123.044098 23.0 125.023598 897.0 125.034599 27.0 126.027496 24.0 137.023804 122.0 151.039307 74.0 161.023499 218.0 161.058395 24.0 165.019196 37.0 167.034897 29.0 168.697998 24.0 173.536606 664.0 173.556305 132.0 173.570297 41.0 173.585007 29.0 175.0392 54.0 177.018494 51.0 179.035095 32.0 203.070206 35.0 204.115997 23.0 205.014496 23.0 205.050705 29.0 243.0289 74.0 245.0439 64.0 245.0811 175.0 256.036407 35.0 264.101196 25.0 273.039307 67.0 281.044708 28.0 287.055298 245.0 289.015808 38.0 289.070709 954.0 289.108093 25.0 299.053802 51.0 327.571014 29.0 339.085999 64.0 381.096588 37.0 405.056 31.0 407.075989 599.0 408.07901 32.0 425.086792 466.0 426.089386 35.0 451.1026 136.0 559.123108 35.0 577.029419 28.0 577.132874 999.0 578.137207 83.0 635.122803 31.0 720.153687 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331181 PEPMASS=536.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 343.1205 Da; putative annotation: N/A; putative formula: C22H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331181 SCANS=9642 51.653198 14.0 54.9459 15.0 55.432201 14.0 67.417099 14.0 71.0131 49.0 72.992599 104.0 73.028801 31.0 80.360397 15.0 83.013199 16.0 85.0289 125.0 86.032097 29.0 89.023598 47.0 95.013199 43.0 101.023903 80.0 102.026703 20.0 103.002899 60.0 104.006203 21.0 107.283302 19.0 113.023697 288.0 113.154503 15.0 114.027 124.0 114.314796 14.0 131.034195 100.0 132.037704 38.0 132.740601 16.0 133.013596 28.0 143.829605 15.0 158.544495 15.0 163.0233 26.0 173.472 25.0 175.023804 22.0 181.652496 15.0 193.034393 999.0 194.037796 500.0 206.118698 16.0 294.957001 16.0 384.275299 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331182 PEPMASS=953.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cedeodarin (delta mass: 636.1433 Da; putative annotation: N/A; putative formula: C40H20N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_GA2_01_3196:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331182 SCANS=9643 123.044098 43.0 138.0289 14.0 139.039597 400.0 149.024597 29.0 151.041595 34.0 159.048294 13.0 165.017502 36.0 166.025208 68.0 167.034195 75.0 175.0401 17.0 177.021896 130.0 178.023407 10.0 183.028595 21.0 193.014404 155.0 193.059998 11.0 194.020004 16.0 195.030304 66.0 199.036896 12.0 201.054306 15.0 213.065704 19.0 231.065506 31.0 245.077606 13.0 255.064499 44.0 273.076691 45.0 289.071899 99.0 290.078186 19.0 298.043915 13.0 299.057404 446.0 300.053589 23.0 315.125305 10.0 317.066895 999.0 318.070007 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331183 PEPMASS=871.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0Å‚,Ä…Ä….0?,?.0Ä…?,Ë›?]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one (delta mass: 436.1429 Da; putative annotation: N/A; putative formula: C14H28O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3069:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331183 SCANS=9644 107.049599 19.0 109.0242 16.0 133.030396 18.0 135.006302 13.0 148.013107 15.0 153.017395 14.0 201.023193 12.0 229.121597 12.0 239.108704 17.0 241.125595 14.0 243.143494 10.0 249.089294 10.0 259.133698 52.0 265.085114 12.0 269.118713 16.0 283.09549 25.0 285.110687 61.0 293.079407 13.0 294.088806 32.0 297.104889 16.0 298.119385 17.0 299.124512 63.0 338.080109 55.0 345.146301 17.0 363.155304 16.0 373.139893 18.0 389.138885 348.0 391.157898 77.0 407.152008 66.0 417.134491 999.0 418.132812 110.0 435.143188 732.0 436.144989 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331184 PEPMASS=615.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fulvic acid (delta mass: 308.0503 Da; putative annotation: N/A; putative formula: C20H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_RE5_01_3175:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331184 SCANS=9645 103.057602 21.0 159.042496 14.0 163.035202 17.0 175.041504 16.0 190.026993 40.0 203.033997 434.0 233.043396 50.0 245.048203 41.0 263.0578 157.0 269.050507 22.0 289.031403 18.0 307.046295 999.0 308.055603 16.0 568.263184 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331185 PEPMASS=547.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Afzelechin (delta mass: 274.0776 Da; putative annotation: N/A; putative formula: C14H14N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_BG6_01_3284:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331185 SCANS=9646 122.039597 35.0 123.0429 13.0 133.029007 13.0 135.045593 14.0 137.024307 152.0 137.213104 13.0 139.0439 42.0 147.043304 19.0 166.033707 14.0 171.048004 11.0 177.0159 21.0 180.054504 20.0 189.056107 94.0 199.083099 12.0 205.088501 68.0 229.084702 47.0 254.135696 13.0 255.076996 18.0 273.075989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331186 PEPMASS=719.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 360.1607 Da; putative annotation: N/A; putative formula: C17H28O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_RG9_01_3012:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331186 SCANS=9647 122.036598 31.0 124.017502 23.0 135.043198 10.0 137.022598 83.0 148.046097 10.0 149.028595 13.0 150.031006 33.0 151.038803 150.0 160.049606 10.0 161.058395 17.0 164.046707 81.0 165.047607 10.0 177.020996 11.0 177.055893 18.0 178.025497 43.0 179.034302 10.0 191.037201 11.0 193.051804 21.0 206.092697 42.0 207.101395 200.0 219.0681 14.0 220.066193 21.0 221.1203 16.0 327.123413 40.0 342.110687 68.0 343.117615 59.0 344.125793 23.0 357.134094 352.0 358.138885 263.0 359.148987 999.0 360.154602 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331187 PEPMASS=470.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331187 SCANS=9648 52.240898 48.0 56.297001 17.0 73.938698 21.0 79.943398 24.0 83.013603 28.0 87.003098 26.0 87.008598 999.0 89.0242 24.0 89.610397 19.0 90.714699 18.0 91.768898 21.0 97.029404 24.0 100.040398 22.0 101.024101 51.0 107.001297 19.0 111.302101 24.0 119.034599 109.0 121.932297 24.0 126.055901 66.0 138.970795 24.0 142.051102 80.0 143.034607 40.0 168.066406 47.0 170.045303 216.0 176.255295 21.0 188.724396 29.0 202.954697 20.0 212.822006 23.0 290.088715 620.0 290.122009 30.0 306.120514 86.0 308.101013 105.0 350.106812 100.0 380.118805 63.0 410.131104 422.0 470.151703 976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331188 PEPMASS=358.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) phthalate (delta mass: 81.8515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_07.73:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331188 SCANS=9649 59.011902 596.0 75.022499 18.0 77.036903 202.0 96.957298 24.0 103.018799 32.0 105.0299 27.0 112.983704 310.0 119.014503 43.0 121.024803 29.0 121.034897 18.0 126.013 18.0 126.609901 24.0 126.999397 999.0 127.017403 36.0 127.111603 335.0 128.008698 69.0 130.082397 24.0 134.035599 329.0 134.056702 37.0 135.046402 37.0 138.011902 25.0 141.017303 343.0 147.001297 13.0 147.010406 87.0 148.049103 26.0 164.0728 14.0 165.019897 34.0 166.031403 72.0 167.031204 79.0 191.972397 493.0 194.984406 45.0 205.161301 38.0 233.152298 49.0 267.231812 35.0 277.146515 286.0 277.180206 27.0 359.190613 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331189 PEPMASS=241.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 90.031 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_23:scan:5034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331189 SCANS=9650 59.012699 136.0 71.012703 154.0 73.028397 115.0 80.963997 15.0 85.028397 57.0 89.0233 239.0 97.028503 33.0 101.023201 175.0 110.023697 60.0 111.0271 37.0 113.0233 60.0 115.038803 74.0 119.033897 49.0 120.9589 11.0 122.974503 30.0 127.039001 13.0 128.033905 13.0 131.033997 35.0 143.033798 12.0 149.044403 38.0 150.054703 11.0 151.060104 14.0 154.991501 10.0 161.044495 11.0 168.980194 14.0 196.117096 18.0 198.039703 10.0 198.058594 22.0 220.983994 14.0 222.991302 12.0 223.081497 93.0 240.106003 33.0 241.001297 27.0 241.092102 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331190 PEPMASS=344.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 169.1183 Da; putative annotation: N/A; putative formula: C4H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331190 SCANS=9651 59.013401 175.0 67.486298 65.0 71.013702 117.0 72.992996 65.0 75.008598 59.0 77.878304 52.0 85.029503 379.0 86.032799 128.0 87.008698 79.0 92.061501 68.0 95.013702 161.0 96.009201 135.0 96.959999 99.0 99.008499 141.0 103.003601 90.0 113.024399 999.0 114.027496 474.0 146.061798 84.0 165.825195 64.0 166.665497 57.0 167.107407 503.0 168.110901 995.0 175.024902 274.0 184.302994 58.0 189.823105 69.0 207.932098 66.0 233.207504 62.0 247.060104 65.0 260.256409 67.0 276.126587 86.0 314.479401 70.0 340.246307 75.0 344.118805 82.0 344.156097 146.0 344.2146 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331191 PEPMASS=563.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl 6-O-pentopyranosylhexopyranoside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331191 SCANS=9652 89.024399 64.0 101.024498 29.0 113.024498 19.0 125.024498 24.0 131.035095 54.0 149.045593 43.0 152.084396 45.0 153.092194 84.0 161.045593 19.0 191.056198 52.0 202.078796 54.0 205.123398 77.0 223.134094 17.0 293.087891 20.0 385.18689 58.0 517.228577 999.0 563.146912 30.0 563.234314 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331192 PEPMASS=547.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 378.093 Da; putative annotation: N/A; putative formula: C15H26N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331192 SCANS=9653 51.765499 32.0 55.8176 37.0 61.9869 386.0 65.001999 79.0 80.306396 40.0 83.012497 83.0 92.176903 59.0 103.959503 43.0 107.012703 240.0 116.264801 40.0 125.022903 219.0 129.974899 63.0 141.510498 54.0 146.964905 117.0 150.031296 460.0 151.002594 999.0 152.006104 81.0 165.055099 218.0 169.013596 106.0 177.018204 81.0 191.945404 95.0 238.146805 43.0 277.080902 43.0 285.040405 70.0 313.056793 94.0 317.066315 694.0 318.069092 61.0 408.8992 50.0 430.657501 52.0 479.120392 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331193 PEPMASS=473.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 129.9681 Da; putative annotation: N/A; putative formula: CH-1N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331193 SCANS=9654 50.437901 19.0 52.085999 16.0 59.012501 251.0 61.9869 559.0 66.866203 17.0 70.161102 18.0 71.012497 143.0 71.873398 18.0 72.991699 24.0 78.957497 19.0 81.567802 20.0 84.262901 19.0 85.028 39.0 87.007401 90.0 89.023102 307.0 101.023102 160.0 113.023201 80.0 118.965599 21.0 119.033997 111.0 128.948593 33.0 128.958298 757.0 129.9617 29.0 129.974701 79.0 143.033798 21.0 145.948303 21.0 146.964905 25.0 147.696304 21.0 163.060806 30.0 174.955597 33.0 179.055298 54.0 181.070908 70.0 186.694794 20.0 191.945908 55.0 197.703201 22.0 221.704895 21.0 248.224396 21.0 303.862488 21.0 334.556305 24.0 343.081787 30.0 343.124603 999.0 344.127899 145.0 381.074188 30.0 427.077789 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331194 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331194 SCANS=9655 51.274101 19.0 55.017502 33.0 57.033199 174.0 59.012501 648.0 61.236198 22.0 67.0177 42.0 71.012497 401.0 72.991699 205.0 73.028 91.0 75.007401 198.0 75.297699 23.0 83.012604 32.0 85.028099 879.0 87.007202 179.0 89.023102 182.0 91.017403 105.0 95.012497 216.0 97.028099 44.0 99.0075 296.0 101.023003 72.0 103.002403 157.0 108.020302 72.0 109.028 34.0 111.007301 32.0 113.023102 757.0 113.030502 57.0 115.002502 88.0 117.018204 132.0 118.3032 26.0 123.035004 30.0 123.0439 746.0 125.059502 110.0 129.018402 31.0 133.012497 41.0 133.315598 25.0 134.036301 103.0 138.031601 31.0 149.059692 134.0 152.010498 64.0 157.014008 34.0 167.033997 999.0 167.070297 197.0 169.833694 27.0 175.023697 66.0 193.034607 97.0 219.238907 29.0 229.764603 29.0 343.066315 31.0 343.103485 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331195 PEPMASS=316.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:2792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331195 SCANS=9656 69.755997 35.0 94.028503 520.0 120.043999 92.0 122.0233 51.0 124.038902 109.0 136.038803 77.0 138.054703 103.0 150.054794 27.0 152.034302 17.0 166.049698 150.0 168.029007 12.0 168.065399 999.0 316.11969 23.0 316.183411 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331196 PEPMASS=874.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 713.5405 Da; putative annotation: N/A; putative formula: C48H67N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:13442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331196 SCANS=9657 69.032997 14.0 71.012299 374.0 72.991501 13.0 73.028 213.0 75.007004 13.0 78.957497 148.0 83.012299 43.0 85.027901 68.0 87.007202 88.0 89.022797 489.0 89.035896 10.0 95.012199 25.0 97.027802 74.0 99.007103 15.0 101.002296 11.0 101.022797 598.0 101.038696 13.0 113.022697 223.0 115.038399 21.0 119.033203 113.0 125.022697 39.0 131.033295 49.0 141.016006 14.0 143.033096 133.0 149.043503 17.0 161.043701 412.0 168.041306 114.0 179.054306 353.0 203.054504 16.0 221.064804 999.0 222.067993 19.0 225.220703 48.0 237.220398 17.0 253.215698 12.0 255.231903 14.0 263.075592 80.0 271.22641 64.0 278.247101 40.0 281.085602 22.0 281.246185 51.0 283.26181 12.0 296.257904 22.0 532.470093 64.0 550.482178 50.0 712.530518 24.0 799.666016 22.0 800.668579 59.0 874.585815 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331197 PEPMASS=559.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 339.0915 Da; putative annotation: N/A; putative formula: C13H26NOPS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331197 SCANS=9658 53.427299 31.0 59.012299 563.0 71.012604 99.0 73.539703 36.0 78.957703 85.0 80.782799 37.0 85.028 167.0 89.022903 150.0 90.152298 38.0 100.038696 651.0 100.912399 34.0 101.022903 342.0 111.265701 49.0 113.022797 557.0 113.030899 51.0 113.918297 47.0 119.033096 228.0 122.8507 36.0 124.005501 64.0 126.9711 33.0 142.048904 43.0 156.817505 45.0 157.0121 65.0 160.059601 70.0 167.018906 168.0 180.064896 999.0 262.091003 39.0 294.096497 814.0 338.086304 533.0 352.408112 39.0 540.207214 34.0 559.174011 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331198 PEPMASS=617.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 322.126 Da; putative annotation: N/A; putative formula: C13H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:11583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331198 SCANS=9659 53.065498 15.0 53.7463 15.0 59.013199 59.0 71.013397 71.0 72.137703 17.0 73.347198 17.0 83.050003 500.0 84.0532 24.0 89.0242 24.0 91.912399 29.0 92.019402 18.0 92.735001 18.0 93.034401 21.0 93.070801 20.0 101.0243 51.0 102.971199 18.0 112.985802 21.0 113.024597 48.0 113.060898 358.0 114.064301 19.0 118.999298 17.0 123.081902 25.0 126.4907 16.0 127.0765 270.0 128.079895 31.0 130.479004 20.0 137.060806 189.0 138.063797 28.0 144.956802 18.0 155.071304 111.0 158.469803 18.0 167.071198 37.0 167.104202 19.0 167.199295 20.0 181.843994 21.0 185.710495 21.0 189.092102 999.0 189.100906 30.0 190.095703 127.0 215.113693 19.0 224.2677 23.0 229.343994 23.0 288.330902 22.0 288.471802 20.0 295.133698 680.0 295.150696 20.0 296.137207 144.0 374.009399 23.0 541.049194 22.0 604.791016 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331199 PEPMASS=475.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 148.0353 Da; putative annotation: N/A; putative formula: C2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:8280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331199 SCANS=9660 57.034 16.0 59.013302 40.0 71.013397 38.0 83.049896 345.0 89.0242 50.0 109.029503 91.0 121.029503 366.0 147.045105 113.0 179.071304 93.0 205.086807 796.0 217.0867 13.0 327.123505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331200 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 318.1677 Da; putative annotation: N/A; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:10406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331200 SCANS=9661 52.344799 55.0 55.310902 61.0 56.253601 58.0 58.127201 59.0 59.013302 595.0 62.374401 65.0 63.024101 60.0 70.036697 68.0 71.013496 369.0 72.992699 76.0 73.606903 58.0 78.268097 62.0 84.198997 76.0 85.029099 170.0 89.0242 811.0 90.027298 74.0 91.914299 157.0 101.024399 458.0 106.040398 88.0 112.985802 160.0 113.024399 324.0 119.035004 318.0 123.009003 79.0 125.024498 460.0 131.035202 597.0 150.915497 79.0 155.540802 66.0 166.997803 113.0 169.014206 999.0 179.056107 166.0 180.9496 77.0 191.056305 104.0 191.925995 66.0 196.014404 78.0 246.9888 136.0 267.379486 79.0 268.910889 70.0 269.742615 73.0 275.019196 74.0 289.165314 118.0 295.472809 71.0 300.998505 179.0 430.017212 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331201 PEPMASS=631.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.3619 Da; putative annotation: N/A; putative formula: C31H44N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D002d0:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331201 SCANS=9662 52.949402 47.0 58.869598 60.0 59.012402 180.0 71.012802 139.0 85.028297 434.0 95.012604 183.0 99.007599 68.0 109.029297 60.0 112.984398 328.0 113.0233 999.0 115.356003 61.0 118.242699 56.0 129.017899 63.0 153.181198 65.0 154.973801 65.0 175.024399 253.0 222.961304 150.0 290.949097 187.0 361.876404 66.0 455.354614 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331202 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.1994 Da; putative annotation: N/A; putative formula: C14H28N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D010d0:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331202 SCANS=9663 54.464199 68.0 54.493801 68.0 59.012299 175.0 62.3092 94.0 63.221298 71.0 71.012398 192.0 85.028 466.0 89.023003 114.0 91.903297 80.0 95.012604 189.0 99.007599 136.0 113.023003 999.0 117.018997 94.0 119.246902 77.0 126.019096 88.0 175.024506 234.0 193.0345 398.0 226.882797 81.0 246.943802 122.0 299.201691 696.0 325.181488 120.0 343.19101 548.0 344.197113 122.0 479.600708 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331203 PEPMASS=661.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val-Leu (delta mass: 331.2128 Da; putative annotation: N/A; putative formula: C16H25N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A3:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331203 SCANS=9664 70.541901 14.0 73.040703 22.0 115.0877 44.0 125.072098 53.0 127.087601 57.0 129.103302 32.0 130.087402 999.0 143.119003 318.0 155.082596 256.0 185.166306 13.0 242.187302 245.0 286.177185 859.0 330.203705 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331204 PEPMASS=711.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside (delta mass: 46.0226 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8430:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331204 SCANS=9665 83.015297 13.0 84.017197 14.0 101.022797 53.0 113.0252 30.0 119.0327 13.0 123.079102 16.0 135.083893 12.0 137.056396 21.0 141.089203 26.0 145.027695 19.0 159.023499 39.0 161.044403 143.0 167.106201 12.0 214.570007 14.0 224.054901 10.0 309.295013 16.0 314.694611 10.0 327.194794 18.0 328.135193 18.0 342.764801 10.0 343.217194 15.0 345.204895 60.0 361.237701 28.0 362.582703 11.0 400.217712 11.0 415.247986 58.0 469.288696 11.0 485.325195 24.0 489.250305 23.0 503.334686 144.0 504.342499 15.0 507.252014 57.0 521.269226 20.0 523.292725 86.0 524.291626 11.0 565.307617 26.0 577.303772 57.0 594.300293 15.0 595.314026 98.0 596.30658 20.0 629.369324 177.0 631.362427 10.0 646.357788 10.0 647.383484 242.0 663.356079 20.0 665.389282 999.0 666.39447 60.0 711.394775 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331205 PEPMASS=717.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380896-01_C32H42O14_ (delta mass: 67.983 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331205 SCANS=9666 117.032997 49.0 133.063904 12.0 145.029602 999.0 161.056595 30.0 163.040405 166.0 167.1129 18.0 177.051102 16.0 184.821198 12.0 187.037094 89.0 205.051102 50.0 247.076004 18.0 247.100693 23.0 307.077911 31.0 329.027893 12.0 349.094391 12.0 352.99881 18.0 359.128815 13.0 367.103485 105.0 469.181885 11.0 520.231812 11.0 547.204773 23.0 551.440125 12.0 648.514709 11.0 649.25293 264.0 650.256409 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331206 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 5.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S067:scan:12676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331206 SCANS=9667 116.052696 177.0 125.1017 105.0 142.066193 279.0 143.073196 28.0 177.060303 125.0 185.128098 333.0 186.0569 999.0 186.131393 65.0 187.058594 191.0 188.132706 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331207 PEPMASS=683.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 406.2739 Da; putative annotation: N/A; putative formula: C25H34N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:4955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331207 SCANS=9668 57.427101 36.0 71.123398 30.0 121.028099 178.0 126.875099 40.0 127.111298 217.0 134.036194 543.0 150.6241 41.0 205.160202 46.0 230.426605 46.0 233.154205 154.0 277.145508 999.0 304.284912 45.0 429.644592 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331208 PEPMASS=509.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 183.9879 Da; putative annotation: N/A; putative formula: C5H4N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:BLANK-_1:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331208 SCANS=9669 56.328602 27.0 61.988499 87.0 65.113503 27.0 75.049202 26.0 103.368698 27.0 119.050797 48.0 120.871002 25.0 122.483902 27.0 128.243393 23.0 144.941299 23.0 146.964905 26.0 183.011795 600.0 184.018005 34.0 197.028595 45.0 231.613098 27.0 269.942902 25.0 325.183289 999.0 325.233612 49.0 339.201813 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331209 PEPMASS=515.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 190.0622 Da; putative annotation: N/A; putative formula: C5H11N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_3-:scan:4310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331209 SCANS=9670 58.121201 21.0 67.296997 17.0 98.452599 21.0 119.050598 31.0 129.546799 19.0 183.011505 602.0 184.017807 46.0 197.028305 32.0 325.182892 999.0 326.192902 26.0 339.201385 71.0 353.258698 17.0 376.391907 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331210 PEPMASS=677.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 498.1567 Da; putative annotation: N/A; putative formula: C24H34O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331210 SCANS=9671 52.719299 162.0 56.049099 166.0 58.616199 167.0 59.013 358.0 64.778297 160.0 71.013199 471.0 79.4739 175.0 82.725304 211.0 87.008202 221.0 89.023804 999.0 91.912697 241.0 93.034103 295.0 94.285698 203.0 96.619904 197.0 101.0242 832.0 111.044701 242.0 113.0243 495.0 119.034798 222.0 126.258003 186.0 131.035004 184.0 143.035294 248.0 161.044998 224.0 163.824493 213.0 166.110107 180.0 173.045502 735.0 174.030807 196.0 179.056198 765.0 189.106796 236.0 199.427094 264.0 207.879807 227.0 234.929306 190.0 321.144196 194.0 336.358887 211.0 346.8508 201.0 392.460693 213.0 521.365723 207.0 534.250183 217.0 603.792175 248.0 615.005676 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331211 PEPMASS=260.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Ser (delta mass: 57.022 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S3_W1:scan:2598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331211 SCANS=9672 74.024696 307.0 116.070503 177.0 127.083199 186.0 129.105301 811.0 141.104599 847.0 155.082108 444.0 159.115097 69.0 186.124496 225.0 230.112503 999.0 260.125702 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331212 PEPMASS=691.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 530.2008 Da; putative annotation: N/A; putative formula: C27H35N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331212 SCANS=9673 55.0182 14.0 59.013302 38.0 71.013199 298.0 73.0289 93.0 83.013802 28.0 85.029099 89.0 89.024399 26.0 95.013901 16.0 97.029404 12.0 99.008102 52.0 101.0243 223.0 101.030701 12.0 113.024498 168.0 113.031601 12.0 125.0243 12.0 143.035797 19.0 153.019302 171.0 153.030502 14.0 159.029907 57.0 161.0457 354.0 168.042892 999.0 183.066299 972.0 582.390686 12.0 677.248779 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331213 PEPMASS=561.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 113.9956 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331213 SCANS=9674 52.521 26.0 59.014198 35.0 66.058098 27.0 68.9963 45.0 89.024597 45.0 90.215797 24.0 112.987 89.0 117.249298 23.0 285.043396 31.0 297.045013 63.0 298.053101 27.0 299.057892 44.0 327.052002 999.0 330.075287 52.0 339.059509 22.0 357.062714 340.0 369.058411 35.0 447.095306 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331214 PEPMASS=863.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 688.3155 Da; putative annotation: N/A; putative formula: C34H50N4O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331214 SCANS=9675 50.405899 80.0 51.729801 75.0 52.070099 109.0 55.359798 100.0 59.012199 207.0 61.928398 83.0 68.857498 89.0 71.012299 180.0 75.007202 269.0 79.257599 100.0 85.027901 338.0 95.012299 106.0 98.787102 123.0 99.007301 122.0 112.9841 720.0 113.023102 999.0 149.059799 276.0 154.114502 124.0 175.023697 214.0 194.7733 135.0 270.075989 133.0 591.392029 748.0 659.373291 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331215 PEPMASS=405.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ethylhexylparaben (delta mass: 156.1133 Da; putative annotation: N/A; putative formula: C5H12N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:9066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331215 SCANS=9676 60.991798 11.0 92.025398 48.0 93.033302 26.0 95.012604 16.0 108.020302 21.0 127.111504 24.0 129.126999 13.0 136.015198 47.0 137.023102 50.0 163.002396 71.0 176.010101 10.0 215.254807 11.0 247.132996 17.0 249.148407 858.0 250.151703 96.0 275.127411 18.0 293.138214 89.0 332.268799 12.0 388.276703 12.0 404.310089 66.0 404.351807 14.0 405.262604 999.0 405.311188 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331216 PEPMASS=432.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 253.8896 Da; putative annotation: N/A; putative formula: CH4O7P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331216 SCANS=9677 52.359501 18.0 54.880699 20.0 58.250301 18.0 59.013401 312.0 69.560799 20.0 69.925598 24.0 71.013496 192.0 73.029198 34.0 78.267799 18.0 82.607597 23.0 83.944099 19.0 89.0243 581.0 101.024399 369.0 113.024399 211.0 119.034897 216.0 131.034805 35.0 137.548599 19.0 143.034897 79.0 161.045502 284.0 175.785294 19.0 179.056 198.0 214.357697 31.0 235.082108 86.0 243.672394 23.0 296.635498 21.0 301.316986 22.0 318.101288 20.0 396.685791 24.0 397.112213 16.0 397.134796 999.0 433.111206 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331217 PEPMASS=902.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 173.9764 Da; putative annotation: N/A; putative formula: CH-2N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_04_NEG_fotoquimica_escuro_controle1_10min:scan:4033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331217 SCANS=9678 267.280396 26.0 281.24939 999.0 282.251801 27.0 446.2948 93.0 446.314087 66.0 464.304291 60.0 464.321899 123.0 728.563293 773.0 870.456299 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331218 PEPMASS=507.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psychotrine (delta mass: 44.0342 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_63:scan:37886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331218 SCANS=9679 283.259888 500.0 445.23999 693.0 447.230194 247.0 448.2388 999.0 461.245209 397.0 461.286102 440.0 461.286102 559.0 461.286102 741.0 461.292908 451.0 461.296295 473.0 462.96991 156.0 463.250305 521.0 464.557495 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331219 PEPMASS=354.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 210.0952 Da; putative annotation: N/A; putative formula: C15H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331219 SCANS=9680 56.0331 31.0 64.048897 39.0 78.958298 46.0 80.9646 42.0 92.039597 45.0 96.753098 46.0 99.925697 240.0 100.923401 64.0 103.917503 85.0 112.346603 40.0 114.044296 60.0 115.908897 153.0 116.0597 94.0 116.909203 50.0 116.916298 199.0 117.917 44.0 123.029404 40.0 125.009003 43.0 128.020493 38.0 131.656494 45.0 144.041595 46.0 144.052902 999.0 144.063599 67.0 175.004501 44.0 263.620514 42.0 327.849091 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331220 PEPMASS=413.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 166.0505 Da; putative annotation: N/A; putative formula: C4H11N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331220 SCANS=9681 79.957603 298.0 80.026901 16.0 80.965202 32.0 93.035103 11.0 96.9608 154.0 106.981598 13.0 107.051201 151.0 108.022598 809.0 109.025803 55.0 123.046303 90.0 124.008301 10.0 152.012405 999.0 153.0159 84.0 167.035797 375.0 168.039307 31.0 203.002808 14.0 246.992004 203.0 247.996201 17.0 248.095703 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331221 PEPMASS=623.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 444.152 Da; putative annotation: N/A; putative formula: C26H26N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331221 SCANS=9682 44.997101 27.0 59.012901 338.0 69.033501 14.0 71.011597 312.0 73.028297 395.0 79.016701 26.0 81.0345 51.0 83.013702 68.0 85.0271 19.0 87.008301 47.0 89.022903 938.0 95.011803 12.0 97.027901 511.0 99.041397 12.0 101.023201 999.0 113.0233 185.0 115.040298 144.0 119.035797 167.0 125.023201 105.0 131.033707 26.0 143.032196 204.0 149.042297 34.0 161.044601 824.0 179.053299 599.0 221.062805 65.0 263.075195 29.0 341.110809 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331222 PEPMASS=298.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid (delta mass: 79.9703 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331222 SCANS=9683 48.166302 27.0 58.5592 24.0 61.617699 33.0 63.343899 32.0 71.536499 30.0 90.976997 30.0 96.010696 34.0 96.959198 52.0 103.640297 38.0 110.390701 26.0 117.056503 166.0 121.060204 40.0 123.243599 29.0 123.996597 21.0 146.083206 100.0 157.935394 27.0 177.7509 22.0 182.020004 42.0 183.846893 46.0 191.073303 37.0 207.061005 45.0 213.026001 27.0 218.103302 999.0 219.109604 38.0 226.040604 51.0 227.276001 38.0 253.047806 35.0 256.355499 28.0 271.927612 26.0 272.561798 43.0 290.122009 30.0 298.067108 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331223 PEPMASS=385.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 71.9854 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-5:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331223 SCANS=9684 59.978298 61.0 112.984299 34.0 117.572998 11.0 138.680695 10.0 171.101395 44.0 183.138 19.0 201.093994 25.0 201.112701 485.0 203.035004 13.0 235.734207 11.0 260.996399 16.0 277.218811 55.0 281.004608 13.0 293.211212 13.0 295.227997 92.0 305.213806 14.0 313.239014 999.0 385.259003 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331224 PEPMASS=406.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylmethionine (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331224 SCANS=9685 70.964203 27.0 98.8283 25.0 105.166298 20.0 128.026093 18.0 128.034393 999.0 148.043106 184.0 167.082001 84.0 215.0858 57.0 224.102493 39.0 241.065399 34.0 259.075989 223.0 277.086304 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331225 PEPMASS=126.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Taurine; LC-tDDA; CE10 (delta mass: 1.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m12:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331225 SCANS=9686 64.964798 17.0 71.227402 10.0 78.954803 64.0 79.953102 999.0 80.953102 18.0 81.949402 193.0 81.957603 30.0 106.979897 13.0 124.006401 916.0 125.011002 83.0 126.002403 225.0 126.010902 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331226 PEPMASS=461.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ABSCISIC ACID CollisionEnergy:102040 (delta mass: 198.0299 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331226 SCANS=9687 57.033901 15.0 59.013302 75.0 61.987499 16.0 71.013199 83.0 73.028603 41.0 83.050102 38.0 85.028801 51.0 87.008301 15.0 87.044502 22.0 89.023399 13.0 95.050301 17.0 97.029404 100.0 97.065697 13.0 99.0448 50.0 105.070702 19.0 107.050499 33.0 108.057701 17.0 109.029701 73.0 109.0662 17.0 111.045097 83.0 111.081703 13.0 113.061302 105.0 121.066002 19.0 123.044601 18.0 123.0811 66.0 125.061401 108.0 136.053497 20.0 137.096497 13.0 138.068604 55.0 139.075806 269.0 141.066498 15.0 149.060394 20.0 151.076202 584.0 152.047806 43.0 152.085297 188.0 153.091507 146.0 161.096802 21.0 163.075699 39.0 167.070496 32.0 180.066498 17.0 185.082703 14.0 189.114502 22.0 201.128601 139.0 204.115997 233.0 219.140106 436.0 263.128601 999.0 305.138702 16.0 397.221008 17.0 461.154602 27.0 461.239197 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331227 PEPMASS=541.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU106153 Dodecyl gallate|dodecyl 3,4,5-trihydroxybenzoate (delta mass: 203.962 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:5643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331227 SCANS=9688 50.230999 122.0 73.788803 128.0 78.952904 113.0 80.728699 108.0 82.826797 157.0 85.282898 121.0 99.650299 123.0 110.047798 119.0 111.008698 336.0 119.275703 137.0 123.0084 243.0 124.016701 190.0 125.024399 999.0 127.003899 188.0 136.9879 140.0 139.003601 382.0 140.011398 454.0 140.471695 140.0 149.093201 121.0 165.004395 163.0 168.006607 137.0 169.014206 570.0 211.782104 168.0 216.595901 118.0 284.296509 144.0 290.451996 121.0 337.201904 469.0 340.744598 130.0 428.588989 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331228 PEPMASS=446.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU073353 CP-401387|4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:8359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331228 SCANS=9689 61.987999 86.0 66.564003 81.0 76.952202 266.0 80.050499 103.0 100.039398 84.0 101.436401 73.0 109.5709 77.0 116.806198 86.0 145.076797 90.0 196.088394 741.0 199.1241 764.0 218.529297 81.0 225.139404 334.0 250.135406 311.0 251.143799 215.0 252.151001 999.0 266.250885 95.0 268.518097 79.0 292.73291 78.0 334.229614 588.0 378.218414 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331229 PEPMASS=706.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 527.4189 Da; putative annotation: N/A; putative formula: C30H57NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331229 SCANS=9690 53.243401 97.0 58.491501 103.0 59.012402 739.0 60.362202 90.0 71.012299 437.0 71.830002 97.0 73.027802 181.0 77.259697 118.0 84.915802 99.0 86.098503 113.0 89.022797 345.0 98.067101 101.0 101.022903 290.0 101.059196 151.0 109.064598 152.0 113.023499 120.0 115.038597 639.0 119.033501 217.0 144.081604 110.0 145.049698 415.0 152.955399 121.0 177.438797 120.0 188.092194 120.0 230.971298 133.0 231.234802 115.0 309.316986 406.0 396.349304 153.0 410.364105 545.0 510.511108 138.0 526.412903 745.0 706.47583 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331230 PEPMASS=653.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 474.3723 Da; putative annotation: N/A; putative formula: C31H46N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096993_n:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331230 SCANS=9691 53.219898 144.0 57.9837 165.0 59.012501 823.0 71.012299 662.0 71.700401 140.0 80.651001 149.0 83.772499 140.0 85.028 143.0 89.023102 999.0 101.022903 280.0 107.058197 158.0 118.053001 173.0 119.033501 285.0 125.095802 674.0 143.033798 237.0 148.040695 153.0 152.994598 216.0 179.054901 213.0 187.097 544.0 329.238892 190.0 332.681885 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331231 PEPMASS=413.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 238.084 Da; putative annotation: N/A; putative formula: C12H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331231 SCANS=9692 53.164101 106.0 56.137199 104.0 57.0331 112.0 59.012402 479.0 59.565201 109.0 59.963902 126.0 71.0121 296.0 75.007202 380.0 85.027901 999.0 89.022903 173.0 95.012497 210.0 99.0075 299.0 103.590698 118.0 111.987503 114.0 113.023102 580.0 127.203796 134.0 148.179092 144.0 162.924194 126.0 171.432404 127.0 237.076599 536.0 345.155701 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331232 PEPMASS=393.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylumbelliferyl .beta.-D-glucuronide (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331232 SCANS=9693 56.364899 31.0 57.0331 73.0 59.012501 260.0 68.996696 35.0 71.012497 174.0 72.991699 69.0 73.028099 32.0 75.007401 125.0 76.727501 37.0 81.717598 32.0 85.028 331.0 87.007401 97.0 89.023201 63.0 95.012604 76.0 96.093102 29.0 97.028503 44.0 99.007401 131.0 100.0373 37.0 109.028198 88.0 113.023102 264.0 115.002602 38.0 117.017899 78.0 121.039597 40.0 175.023102 36.0 202.063705 240.0 217.050201 999.0 217.084503 257.0 393.078186 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331233 PEPMASS=371.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 196.1466 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:7358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331233 SCANS=9694 57.0331 113.0 58.9963 75.0 59.012501 330.0 59.442101 72.0 59.923 79.0 65.313698 62.0 71.012497 151.0 71.211998 61.0 72.991699 93.0 75.007301 124.0 76.608597 78.0 78.162598 93.0 84.033699 70.0 85.028099 599.0 89.023102 118.0 92.210999 69.0 95.012604 181.0 99.007698 176.0 101.473198 71.0 108.540703 81.0 113.022903 445.0 121.835701 95.0 195.138504 999.0 204.694199 79.0 209.909103 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331234 PEPMASS=406.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 237.1883 Da; putative annotation: N/A; putative formula: C18H23NO-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:5857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331234 SCANS=9695 116.049004 23.0 118.028297 15.0 118.064796 146.0 120.044098 14.0 123.0438 805.0 137.023193 13.0 138.031204 22.0 149.0103 11.0 150.031097 40.0 151.038895 745.0 152.046799 93.0 163.026596 24.0 164.034195 351.0 165.041702 11.0 251.095093 18.0 252.102097 10.0 269.105896 999.0 287.165985 23.0 406.237915 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331235 PEPMASS=269.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331235 SCANS=9696 53.7658 41.0 69.033096 56.0 72.991798 66.0 73.028297 124.0 94.028397 80.0 96.959 67.0 97.028099 60.0 99.007401 85.0 109.027702 103.0 113.955803 44.0 117.017799 276.0 123.007698 50.0 123.043503 83.0 124.014801 93.0 125.022903 999.0 135.043396 84.0 135.565506 52.0 137.059296 55.0 139.002106 94.0 140.009903 153.0 156.813507 52.0 163.0383 83.0 168.005096 282.0 169.012802 289.0 176.592896 47.0 177.586304 48.0 179.045197 131.0 181.0495 175.0 195.9991 69.0 207.029099 94.0 224.948196 76.0 225.038193 99.0 251.019394 52.0 251.055801 76.0 269.029694 668.0 269.066711 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331236 PEPMASS=275.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 142.0997 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331236 SCANS=9697 52.073601 16.0 59.0098 31.0 59.0126 469.0 62.8106 18.0 70.405098 50.0 72.991798 312.0 78.824402 17.0 85.028503 25.0 87.007797 21.0 87.9925 16.0 111.147499 18.0 113.095802 85.0 115.038696 999.0 115.044998 16.0 120.925102 19.0 125.095802 17.0 159.101593 304.0 169.287201 16.0 171.1017 90.0 201.112701 30.0 213.092804 26.0 213.113007 177.0 213.149002 250.0 215.129105 25.0 224.779999 23.0 231.122299 17.0 231.1595 52.0 257.140411 91.0 275.05661 36.0 275.114899 72.0 275.150208 840.0 275.17749 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331237 PEPMASS=883.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 284.2175 Da; putative annotation: N/A; putative formula: C17H32OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:5873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331237 SCANS=9698 152.992798 48.0 152.993805 79.0 152.994797 88.0 152.995804 61.0 152.996796 32.0 178.288498 32.0 178.289795 53.0 178.291107 50.0 222.998596 25.0 241.005997 56.0 241.007996 101.0 241.009995 137.0 241.011993 111.0 241.014008 65.0 281.24649 26.0 283.254913 35.0 283.257385 95.0 283.26001 160.0 283.262512 205.0 283.265106 158.0 283.2677 91.0 283.270203 26.0 303.230286 31.0 303.233185 30.0 315.041107 29.0 315.044098 51.0 315.047089 66.0 315.05011 51.0 315.053101 30.0 419.245789 27.0 419.250397 47.0 419.255005 57.0 419.259613 41.0 599.265198 27.0 599.27301 31.0 599.280884 30.0 599.288818 79.0 599.296692 279.0 599.304504 603.0 599.312378 953.0 599.320312 999.0 599.328186 661.0 599.335999 332.0 599.343872 93.0 883.498413 43.0 883.51239 89.0 883.526489 136.0 883.540588 137.0 883.554688 93.0 883.568787 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331238 PEPMASS=383.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 234.1093 Da; putative annotation: N/A; putative formula: C14H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331238 SCANS=9699 55.020802 24.0 59.0117 62.0 59.015099 124.0 71.0158 225.0 73.032097 48.0 85.033203 291.0 85.095802 15.0 89.024696 352.0 95.018097 47.0 101.023697 334.0 113.024002 241.0 125.019302 36.0 131.035004 325.0 149.048004 227.0 159.029297 82.0 161.042603 493.0 221.098206 999.0 222.098602 217.0 383.135193 32.0 383.158997 951.0 383.190308 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331239 PEPMASS=498.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 157.0703 Da; putative annotation: N/A; putative formula: C3H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331239 SCANS=9700 59.016998 18.0 89.026001 35.0 101.026001 35.0 113.0252 31.0 119.035301 12.0 125.026398 16.0 130.066193 57.0 138.057404 31.0 143.035095 43.0 161.043701 170.0 162.052094 20.0 174.055603 174.0 179.057007 139.0 198.055099 10.0 203.056107 26.0 206.047394 71.0 216.069305 19.0 245.066696 49.0 246.077698 11.0 248.060501 17.0 276.089813 17.0 308.078796 53.0 323.099701 163.0 324.098206 12.0 336.102203 10.0 340.023804 15.0 341.109985 999.0 341.253296 10.0 342.113098 37.0 454.1604 16.0 498.163605 483.0 498.213989 20.0 498.261688 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331240 PEPMASS=358.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 183.5072 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331240 SCANS=9701 69.037598 93.0 71.016098 11.0 87.046501 14.0 113.025902 226.0 131.035797 112.0 157.014801 999.0 175.024307 23.0 315.197296 45.0 329.677887 17.0 337.694092 54.0 350.684296 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331241 PEPMASS=575.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 424.1292 Da; putative annotation: N/A; putative formula: C13H25N6O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331241 SCANS=9702 53.479 185.0 56.3153 226.0 56.755699 187.0 59.012199 542.0 60.610901 182.0 61.151199 239.0 71.012299 382.0 72.190697 203.0 75.958801 234.0 89.023003 265.0 97.026398 235.0 101.022797 340.0 150.031601 298.0 151.061905 256.0 165.054199 999.0 166.940201 246.0 231.590195 331.0 293.950409 289.0 370.166412 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331242 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 194.0569 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331242 SCANS=9703 57.033001 20.0 58.004601 16.0 59.012402 269.0 71.012398 493.0 72.991699 92.0 73.028099 41.0 75.007301 110.0 81.032997 14.0 83.012497 40.0 85.028099 267.0 87.007401 30.0 89.023003 376.0 91.798698 40.0 95.012398 112.0 97.028099 26.0 99.007301 23.0 101.023003 267.0 109.028 32.0 113.023003 999.0 119.0336 126.0 121.028297 40.0 123.0438 323.0 125.0233 42.0 129.018005 27.0 131.0336 28.0 133.028503 15.0 135.043793 211.0 137.023193 30.0 143.033493 37.0 151.038895 29.0 161.023605 76.0 161.044205 119.0 161.057098 13.0 163.039001 28.0 165.055206 29.0 177.055099 16.0 179.034195 176.0 179.054306 46.0 193.049606 463.0 197.044601 105.0 211.060303 158.0 219.049805 16.0 221.065704 53.0 251.056396 23.0 253.072098 20.0 341.086304 54.0 355.105194 21.0 373.11319 34.0 503.141388 56.0 535.165527 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331243 PEPMASS=639.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 446.1295 Da; putative annotation: N/A; putative formula: C17H26N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331243 SCANS=9704 109.028198 154.0 133.028305 29.0 134.036301 17.0 135.043793 32.0 137.0233 32.0 161.0233 58.0 175.039001 22.0 178.026001 13.0 179.034302 11.0 185.023102 15.0 193.049805 999.0 194.053101 23.0 223.0755 11.0 239.070999 10.0 251.071396 11.0 267.066101 17.0 275.071503 10.0 291.066193 24.0 293.081909 40.0 295.061096 19.0 309.076202 19.0 315.087402 13.0 319.060608 23.0 325.108398 17.0 327.086914 15.0 337.072296 11.0 351.087189 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331244 PEPMASS=301.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331244 SCANS=9705 57.033798 47.0 59.013199 41.0 65.002602 52.0 83.013397 82.0 83.049797 23.0 93.0345 46.0 95.013702 49.0 97.065903 28.0 107.013802 61.0 109.029503 53.0 111.008797 44.0 119.050301 34.0 121.029404 38.0 124.016296 68.0 125.0243 104.0 125.097 20.0 127.039902 142.0 127.817703 21.0 129.817993 20.0 137.0242 167.0 138.032104 23.0 139.004105 20.0 151.003494 89.0 151.0392 20.0 152.011505 82.0 153.019302 907.0 156.007202 28.0 160.040497 29.0 161.047699 37.0 163.039993 22.0 166.998306 25.0 173.060501 137.0 178.998703 20.0 183.138199 30.0 193.037994 82.0 195.031006 23.0 199.040604 22.0 200.046494 22.0 227.070602 45.0 229.050797 22.0 229.085098 20.0 243.065994 126.0 273.041199 43.0 273.076691 65.0 283.108185 54.0 301.034912 307.0 301.071899 198.0 301.108002 999.0 301.158386 93.0 301.201111 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331245 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 122.0368 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_23LM_BESC-285-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run193:scan:2276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331245 SCANS=9706 83.013901 44.0 109.029602 125.0 125.024498 36.0 135.045303 159.0 138.032501 15.0 139.040207 26.0 165.019501 20.0 166.027206 250.0 173.493195 17.0 173.501404 41.0 178.027298 14.0 181.050705 999.0 193.050705 134.0 202.078796 331.0 202.096497 21.0 202.101105 32.0 229.086899 18.0 230.089798 29.0 231.093094 60.0 267.102814 253.0 271.025909 10.0 274.111511 21.0 285.076904 29.0 303.013611 14.0 303.050507 22.0 303.087585 541.0 303.12381 55.0 303.150787 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331246 PEPMASS=223.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 41.956 Da; putative annotation: N/A; putative formula: C18H29N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_C2_572:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331246 SCANS=9707 53.606998 58.0 59.0131 276.0 59.015701 56.0 69.313103 62.0 71.0131 153.0 76.6474 71.0 76.969597 106.0 81.418404 64.0 89.024002 96.0 94.980301 152.0 98.970596 66.0 100.885201 72.0 101.023598 110.0 111.019798 68.0 118.9804 178.0 141.017303 118.0 153.016495 83.0 163.060593 104.0 181.071899 999.0 186.359207 76.0 196.804703 79.0 203.053802 842.0 205.016998 518.0 223.029404 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331247 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 58.131 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_12HRS_1_Lipid_016_NEG_23Nov16_Precious_HSS-T3_A924:scan:8242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331247 SCANS=9708 83.256302 21.0 123.094597 19.0 135.026093 25.0 140.249496 48.0 144.133896 23.0 155.112106 85.0 156.132797 21.0 167.158295 173.0 168.069199 28.0 169.263397 100.0 170.1306 71.0 172.294693 58.0 180.134903 28.0 181.193497 62.0 183.179199 143.0 189.173294 305.0 189.872696 20.0 193.033707 27.0 195.148499 68.0 198.912003 96.0 202.1259 25.0 203.013901 80.0 208.188293 27.0 209.430405 120.0 211.402603 80.0 213.025406 999.0 214.104904 56.0 218.403397 24.0 225.193802 184.0 227.164597 299.0 228.171097 150.0 229.171097 56.0 235.142593 33.0 243.164597 208.0 244.367294 110.0 253.254898 572.0 255.2733 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331248 PEPMASS=763.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331248 SCANS=9709 71.012199 72.0 73.027802 51.0 78.957397 471.0 83.012001 16.0 87.006897 12.0 89.022697 70.0 94.923599 15.0 96.920601 45.0 96.968002 999.0 97.027901 43.0 101.022797 128.0 113.022697 36.0 119.033302 32.0 131.033295 13.0 143.033707 27.0 161.044205 173.0 179.055099 83.0 221.066193 74.0 341.108093 26.0 383.119385 64.0 425.129211 16.0 545.174622 28.0 763.194214 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331249 PEPMASS=585.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 244.0556 Da; putative annotation: N/A; putative formula: C6H8N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run920:scan:5517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331249 SCANS=9710 54.6078 26.0 59.0131 85.0 71.013397 119.0 80.8955 27.0 85.245003 30.0 86.998398 29.0 87.0084 64.0 88.620598 26.0 89.0242 356.0 101.0243 203.0 105.838097 29.0 113.024101 109.0 119.034698 53.0 125.023903 50.0 143.035202 37.0 153.0168 70.0 161.045395 88.0 165.017197 49.0 179.056107 279.0 221.066406 221.0 243.048401 279.0 253.463303 32.0 273.058502 67.0 303.069 34.0 341.107391 54.0 476.335693 32.0 503.161499 844.0 525.142822 999.0 585.166016 283.0 585.251221 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331250 PEPMASS=503.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 42.0079 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097141_n:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331250 SCANS=9711 54.3367 14.0 56.459499 14.0 57.0331 17.0 57.974201 14.0 59.012501 349.0 71.012497 168.0 72.991501 22.0 73.028 58.0 75.007202 24.0 83.012299 48.0 85.028 99.0 85.999199 21.0 89.022797 32.0 95.012604 32.0 97.028198 18.0 99.007401 46.0 101.022903 137.0 111.079697 28.0 112.015404 39.0 113.0233 106.0 115.038902 29.0 121.028397 21.0 125.0233 38.0 125.096001 129.0 138.576401 16.0 141.091507 24.0 141.196899 17.0 143.070999 25.0 157.086395 42.0 159.102295 20.0 177.091293 22.0 187.096893 108.0 203.091095 22.0 225.113907 31.0 241.108002 31.0 261.135101 25.0 275.164886 20.0 299.16571 999.0 308.417786 18.0 369.172607 22.0 413.19809 22.0 443.207703 512.0 461.219513 485.0 461.284088 23.0 503.23999 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331251 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 148.0375 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D6:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331251 SCANS=9712 50.509998 11.0 57.033798 18.0 57.341702 11.0 58.255402 11.0 59.013302 999.0 62.551998 11.0 63.8591 10.0 65.828697 14.0 71.013298 143.0 72.992599 65.0 73.028999 110.0 75.008301 893.0 85.029297 140.0 87.0084 53.0 87.526703 15.0 89.0242 231.0 101.0242 47.0 101.060699 46.0 103.039902 104.0 105.019302 56.0 111.185997 13.0 113.024399 29.0 117.019897 20.0 119.035004 52.0 129.019302 152.0 134.744293 13.0 140.986603 50.0 145.050598 30.0 146.045807 24.0 146.982697 26.0 147.029907 695.0 147.066406 663.0 161.045807 18.0 179.055695 18.0 208.823196 14.0 327.093506 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331252 PEPMASS=533.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)- (delta mass: 72.0216 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E2:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331252 SCANS=9713 52.1455 47.0 54.921398 46.0 59.013199 336.0 63.115898 45.0 69.916199 47.0 71.013397 912.0 72.9925 71.0 73.028999 275.0 80.349602 50.0 83.013702 85.0 85.029198 322.0 86.186996 49.0 89.024101 412.0 95.014099 63.0 99.008598 122.0 101.0243 999.0 113.024399 499.0 113.030403 51.0 119.0354 150.0 125.024696 71.0 143.034698 71.0 147.184692 53.0 152.822998 51.0 159.030594 70.0 161.045593 363.0 179.0578 67.0 371.207397 367.0 533.259521 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331253 PEPMASS=477.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 302.2096 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331253 SCANS=9714 57.0331 116.0 57.9743 57.0 59.012402 383.0 70.1894 53.0 71.012497 469.0 72.991699 182.0 75.007301 435.0 85.028099 634.0 87.007301 185.0 87.334801 58.0 89.022903 95.0 95.012299 123.0 98.062897 78.0 99.007401 124.0 101.022903 114.0 103.002296 128.0 113.023102 694.0 127.568497 65.0 129.191605 61.0 150.705902 66.0 161.201599 64.0 163.075195 118.0 164.078293 61.0 201.1129 82.0 208.890793 60.0 253.207108 60.0 283.191589 111.0 301.202606 242.0 324.918488 61.0 434.591095 70.0 466.174286 70.0 477.162994 364.0 477.234894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331254 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 102.047 Da; putative annotation: N/A; putative formula: C8H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331254 SCANS=9715 52.427399 21.0 55.378101 23.0 59.013599 214.0 63.273602 23.0 69.034599 25.0 71.013802 235.0 73.029404 81.0 75.319504 25.0 85.029297 107.0 89.0243 102.0 91.820396 22.0 96.808197 26.0 97.029099 39.0 101.0243 528.0 106.720398 25.0 113.0242 75.0 113.563904 25.0 115.040001 81.0 126.443703 31.0 131.034805 44.0 154.990494 231.0 161.045502 35.0 163.061096 999.0 163.074799 47.0 203.031998 30.0 215.011398 274.0 218.982895 93.0 236.994293 193.0 270.028809 27.0 283.119507 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331255 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331255 SCANS=9716 75.0084 42.0 89.0243 69.0 93.034401 30.0 107.050003 41.0 117.019302 21.0 121.029503 106.0 123.045097 21.0 133.029099 11.0 135.029907 697.0 149.024307 22.0 151.039993 999.0 269.066498 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331256 PEPMASS=723.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gingerglycolipid B (delta mass: 46.0067 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331256 SCANS=9717 51.436199 10.0 53.4729 12.0 58.004601 14.0 59.012501 169.0 71.012497 164.0 73.028 15.0 83.012802 19.0 85.028099 24.0 87.007202 53.0 89.017799 15.0 89.023102 254.0 92.615898 10.0 95.502502 11.0 95.597397 11.0 97.028099 38.0 101.023201 235.0 113.0233 110.0 119.033798 82.0 125.0233 101.0 125.312401 10.0 143.033798 54.0 161.044296 53.0 165.285294 11.0 179.054901 47.0 221.067093 18.0 235.082306 127.0 253.092896 28.0 260.03299 10.0 279.233093 780.0 279.435211 10.0 287.077393 27.0 305.087708 29.0 397.135498 999.0 415.095703 19.0 415.146606 261.0 551.348877 12.0 558.79071 10.0 677.377319 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331257 PEPMASS=1331.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381054-01!(2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 342.1982 Da; putative annotation: N/A; putative formula: C25H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_RG5_01_3187:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331257 SCANS=9718 71.0159 40.0 89.022301 19.0 205.195099 12.0 207.174301 36.0 249.185898 62.0 250.185303 12.0 251.164093 90.0 267.1922 17.0 279.197113 32.0 293.174286 11.0 297.213715 15.0 323.189697 20.0 339.184509 45.0 341.198486 999.0 342.203613 92.0 663.369629 13.0 665.391418 90.0 666.393616 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331258 PEPMASS=387.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 194.1067 Da; putative annotation: N/A; putative formula: C10H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:10558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331258 SCANS=9719 59.013901 368.0 71.014099 111.0 72.993103 298.0 72.998596 33.0 73.0298 99.0 75.009201 50.0 80.965401 42.0 85.0298 250.0 89.024399 112.0 95.014099 34.0 101.024597 112.0 103.003998 175.0 112.040298 39.0 113.024498 367.0 131.035004 90.0 131.837494 38.0 133.014297 40.0 151.167297 34.0 157.015594 39.0 164.070404 50.0 175.024902 79.0 193.035599 999.0 243.191696 36.0 267.098602 48.0 291.110291 45.0 313.092804 89.0 366.990997 39.0 370.161102 40.0 386.994995 85.0 387.062897 74.0 387.135712 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331259 PEPMASS=307.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 128.0262 Da; putative annotation: N/A; putative formula: C9H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331259 SCANS=9720 59.014 999.0 71.012703 178.0 79.955299 162.0 85.009003 112.0 89.0243 457.0 113.024696 193.0 115.022003 357.0 125.023598 203.0 127.019203 205.0 156.992294 76.0 157.0336 152.0 175.039993 400.0 247.041794 856.0 247.0672 95.0 307.078491 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331260 PEPMASS=591.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:10678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331260 SCANS=9721 50.551102 24.0 57.033798 43.0 59.0131 35.0 60.829201 29.0 61.936699 29.0 65.267197 26.0 65.490501 28.0 66.015503 29.0 68.686699 28.0 72.204399 29.0 78.266998 27.0 80.0438 29.0 83.050003 59.0 83.7957 29.0 94.983498 33.0 97.443298 33.0 109.029503 93.0 112.985703 162.0 116.3209 30.0 121.029503 279.0 126.515198 31.0 133.055405 33.0 135.045197 54.0 153.841904 33.0 161.060699 223.0 165.055496 999.0 166.059601 104.0 179.071198 277.0 180.074799 47.0 182.636703 32.0 203.071701 42.0 205.086899 173.0 206.0914 38.0 223.0979 66.0 302.826294 36.0 306.200989 33.0 325.108307 67.0 327.12381 192.0 333.508606 33.0 344.834106 41.0 345.134003 530.0 346.139008 103.0 475.101105 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331261 PEPMASS=448.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 269.1113 Da; putative annotation: N/A; putative formula: C9H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_0_TP4_1:scan:4402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331261 SCANS=9722 59.013599 312.0 63.090599 52.0 71.013901 168.0 72.009102 194.0 74.025101 114.0 76.092201 54.0 89.024696 272.0 98.808197 58.0 101.024597 132.0 102.935898 54.0 104.0354 782.0 113.0252 77.0 119.034798 128.0 119.5364 63.0 131.761398 57.0 159.555099 55.0 169.188599 60.0 170.995499 61.0 179.056305 256.0 213.835999 58.0 343.125397 999.0 379.682312 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331262 PEPMASS=387.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 208.1467 Da; putative annotation: N/A; putative formula: C13H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331262 SCANS=9723 55.635799 45.0 57.033901 118.0 58.6353 51.0 58.866501 43.0 59.013302 999.0 71.013397 552.0 72.992798 77.0 73.029099 264.0 75.008301 69.0 78.938599 42.0 83.013603 62.0 83.049896 128.0 85.029297 303.0 87.0084 134.0 87.044998 83.0 89.024101 493.0 97.029602 65.0 97.065804 98.0 99.008499 72.0 99.044998 174.0 101.024399 441.0 101.060402 70.0 111.045502 66.0 113.024498 318.0 115.040199 130.0 119.035004 195.0 121.0299 61.0 123.045097 72.0 125.060898 115.0 127.040398 67.0 131.034393 66.0 139.076797 90.0 141.0914 49.0 142.021103 50.0 145.051407 92.0 157.087006 50.0 159.1026 90.0 161.046204 104.0 171.102707 71.0 173.082397 63.0 179.071503 87.0 185.082199 61.0 187.0979 109.0 201.1138 54.0 205.464706 47.0 217.109802 49.0 225.150299 249.0 227.094299 55.0 231.878098 55.0 387.201202 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331263 PEPMASS=249.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 86.0994 Da; putative annotation: N/A; putative formula: C3H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:7761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331263 SCANS=9724 55.017899 16.0 57.033501 14.0 59.012798 238.0 71.012802 223.0 73.028503 96.0 85.028503 169.0 89.023399 77.0 97.028503 40.0 101.023399 355.0 103.039299 24.0 113.023499 136.0 115.039001 53.0 127.039101 23.0 131.034103 65.0 143.034195 15.0 145.049896 30.0 161.044998 33.0 163.036499 14.0 163.042297 14.0 163.060501 999.0 205.1707 42.0 248.973801 21.0 249.039795 11.0 249.076904 16.0 249.134293 248.0 249.1604 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331264 PEPMASS=271.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 102.1159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0190:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331264 SCANS=9725 75.204102 37.0 80.916397 98.0 81.458298 37.0 83.049301 42.0 93.939102 39.0 97.066002 59.0 109.065399 38.0 121.588501 41.0 132.387604 40.0 151.040207 999.0 151.113205 47.0 160.099792 41.0 183.117798 62.0 183.176193 55.0 195.139893 58.0 225.160797 85.0 227.007599 65.0 227.109497 191.0 227.144699 141.0 227.164703 89.0 235.135101 63.0 239.091705 51.0 239.129303 57.0 266.481201 47.0 270.975006 48.0 271.019592 92.0 271.092804 76.0 271.114014 125.0 271.134491 219.0 271.196106 186.0 271.227997 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331265 PEPMASS=789.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 462.1877 Da; putative annotation: N/A; putative formula: C28H32O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:11352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331265 SCANS=9726 50.639099 69.0 59.562401 71.0 59.758701 79.0 60.081699 71.0 69.206596 83.0 71.0131 105.0 72.195702 89.0 76.506798 78.0 78.878098 90.0 83.049599 299.0 83.8825 86.0 97.056099 77.0 97.780701 78.0 104.969704 93.0 112.185997 80.0 112.985397 160.0 118.591599 80.0 121.029503 450.0 131.544098 97.0 142.1418 80.0 147.045105 114.0 179.070999 128.0 189.091599 116.0 194.285294 107.0 205.086807 999.0 206.090393 122.0 300.999115 187.0 311.1297 144.0 327.123505 919.0 408.532593 94.0 456.734985 103.0 584.23053 111.0 710.378296 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331266 PEPMASS=352.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 177.0486 Da; putative annotation: N/A; putative formula: C5H12N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_X:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331266 SCANS=9727 57.033798 38.0 59.013 192.0 71.013199 84.0 72.9925 24.0 75.008102 170.0 78.473701 17.0 79.9571 18.0 80.964798 83.0 85.024399 32.0 85.029099 419.0 86.0327 22.0 87.008499 38.0 89.024002 21.0 90.177902 17.0 95.013496 159.0 96.9599 96.0 99.008598 188.0 103.003502 37.0 106.981102 17.0 107.050102 279.0 108.053398 27.0 113.024498 999.0 113.032303 36.0 114.028 118.0 117.019501 110.0 121.029701 21.0 124.007896 84.0 129.018707 29.0 147.045197 205.0 157.013901 18.0 165.055801 604.0 168.764603 19.0 175.024796 225.0 186.878006 22.0 204.989197 28.0 216.028397 29.0 222.044998 76.0 236.963196 21.0 245.563095 19.0 252.054993 36.0 273.077393 36.0 283.082611 517.0 284.086914 193.0 284.984314 30.0 351.050415 394.0 351.196411 117.0 352.050415 165.0 352.144714 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331267 PEPMASS=1328.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(3S,4aS,7R,8R,8aS)-3,4'-Dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl] acetate (delta mass: 886.4578 Da; putative annotation: N/A; putative formula: C38H66N10O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8270:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331267 SCANS=9728 176.037292 12.0 177.042496 24.0 382.2034 153.0 383.202911 14.0 400.213196 132.0 401.224915 13.0 442.224213 999.0 443.228699 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331268 PEPMASS=362.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methyluric acid (delta mass: 181.0633 Da; putative annotation: N/A; putative formula: C3H11N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331268 SCANS=9729 61.988098 35.0 66.009102 43.0 66.009399 64.0 66.009598 59.0 66.009903 36.0 79.956703 38.0 79.957001 62.0 79.957298 71.0 79.957703 50.0 96.9599 35.0 96.960403 33.0 110.0345 104.0 110.035004 241.0 110.035599 389.0 110.036102 425.0 110.036697 290.0 110.037201 153.0 110.037697 47.0 122.023201 36.0 122.023903 32.0 123.005798 40.0 123.0065 88.0 123.007103 140.0 123.007797 149.0 123.0084 99.0 123.009102 50.0 138.031296 32.0 156.040695 42.0 156.041595 54.0 156.042603 42.0 166.010803 50.0 166.011795 109.0 166.012802 173.0 166.013794 181.0 166.014801 119.0 166.0159 60.0 180.051697 30.0 180.052902 43.0 180.054001 35.0 181.032898 88.0 181.034103 318.0 181.035202 650.0 181.036407 999.0 181.037598 984.0 181.038696 632.0 181.039902 303.0 181.041 88.0 181.054901 32.0 181.056107 43.0 181.057205 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331269 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-3-E046_IR002__332:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331269 SCANS=9730 59.012199 999.0 61.995899 10.0 71.0121 94.0 73.027901 41.0 85.027802 19.0 87.007103 22.0 101.022903 47.0 113.023003 11.0 131.033798 94.0 137.116699 10.0 191.055298 67.0 232.954102 10.0 234.860306 12.0 241.511703 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331270 PEPMASS=283.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 194.2002 Da; putative annotation: N/A; putative formula: C14H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331270 SCANS=9731 55.018799 37.0 55.491798 11.0 57.0345 23.0 58.005901 40.0 59.010399 23.0 59.013901 530.0 71.014 541.0 72.993202 61.0 73.0298 51.0 83.013901 44.0 85.029602 131.0 87.009003 29.0 89.024498 401.0 95.013802 24.0 99.009102 16.0 101.024498 341.0 102.3564 11.0 106.722603 12.0 113.024597 172.0 119.035004 215.0 121.050903 216.0 125.0243 13.0 131.035004 22.0 143.034698 42.0 149.045395 26.0 159.029404 24.0 161.045502 137.0 179.050797 72.0 217.114197 11.0 242.135193 12.0 283.06369 260.0 283.224487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331271 PEPMASS=519.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 42.0089 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:9551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331271 SCANS=9732 59.013199 425.0 62.467499 74.0 67.688499 69.0 71.013199 340.0 83.049698 279.0 83.0634 86.0 89.024101 649.0 101.024101 193.0 109.029503 176.0 112.985397 202.0 113.0243 122.0 119.034698 112.0 121.029198 296.0 122.5588 81.0 127.800499 86.0 128.888702 75.0 129.707596 81.0 147.045105 134.0 151.003906 118.0 165.780304 106.0 169.014099 154.0 179.056503 169.0 186.447601 88.0 188.915207 89.0 189.091797 157.0 205.0867 711.0 206.089996 152.0 221.352203 88.0 327.123688 999.0 328.127808 148.0 345.024811 102.0 389.137299 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331272 PEPMASS=385.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C9H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331272 SCANS=9733 75.007202 12.0 91.798599 23.0 99.9245 42.0 105.033302 31.0 115.919197 10.0 121.027901 13.0 133.028198 327.0 134.036301 41.0 134.059494 10.0 135.0439 186.0 137.022995 65.0 139.039307 12.0 148.0392 57.0 161.023407 75.0 177.018204 44.0 178.025894 53.0 179.033997 205.0 207.065399 999.0 227.0336 14.0 227.070801 18.0 255.030197 36.0 283.025299 11.0 284.03299 32.0 309.086792 34.0 366.953796 29.0 384.964294 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331273 PEPMASS=387.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FERULIC ACID (delta mass: 194.0575 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331273 SCANS=9734 59.012501 73.0 117.033203 88.0 133.028305 21.0 134.035995 999.0 135.043106 14.0 137.0233 13.0 149.059601 116.0 161.0233 30.0 161.059601 66.0 165.054993 13.0 178.026199 27.0 179.070297 43.0 193.049698 628.0 221.081207 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331274 PEPMASS=308.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 147.9067 Da; putative annotation: N/A; putative formula: C3HO-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_506:scan:6843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331274 SCANS=9735 57.794899 88.0 58.444 86.0 71.013496 400.0 73.029198 263.0 85.029297 380.0 87.0084 107.0 89.024101 157.0 99.008797 214.0 101.0243 999.0 113.024498 875.0 118.904099 816.0 125.0242 93.0 143.034393 102.0 159.029907 408.0 161.045898 947.0 202.037598 82.0 212.915802 164.0 214.910706 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331275 PEPMASS=325.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 150.2416 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331275 SCANS=9736 57.033199 31.0 59.012299 222.0 60.998001 12.0 71.012398 82.0 72.9916 16.0 73.028 16.0 75.007202 109.0 85.027901 402.0 87.007202 45.0 89.022903 32.0 90.003502 14.0 95.012199 147.0 99.007103 155.0 103.0019 77.0 107.046997 17.0 110.939301 180.0 112.936302 352.0 113.022697 999.0 114.026299 24.0 115.001999 32.0 117.017197 68.0 129.017899 48.0 138.763397 14.0 175.022995 257.0 286.971405 65.0 288.967987 153.0 324.945587 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331276 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2-methoxybenzaldehyde (delta mass: 27.0101 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_BQ_CY:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331276 SCANS=9737 83.012703 12.0 90.033798 10.0 108.0205 218.0 111.007401 28.0 121.028099 13.0 122.036102 12.0 123.044098 18.0 131.036407 12.0 134.023804 45.0 135.031693 67.0 136.005997 13.0 136.015503 709.0 146.023605 21.0 150.000504 19.0 151.039093 999.0 162.002899 10.0 162.018707 233.0 163.026703 83.0 177.902206 65.0 177.996307 75.0 178.0504 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331277 PEPMASS=261.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304979 Harmane (delta mass: 79.9493 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_47NEG:scan:5356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331277 SCANS=9738 100.933701 10.0 102.933701 13.0 165.038406 12.0 166.046494 36.0 181.070099 999.0 197.064896 25.0 261.027496 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331278 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 240.1005 Da; putative annotation: N/A; putative formula: C5H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_105NEG:scan:5226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331278 SCANS=9739 53.130199 20.0 55.670101 18.0 62.595001 18.0 71.013901 61.0 72.993401 48.0 75.009003 168.0 75.958298 17.0 77.374397 16.0 79.957703 19.0 80.965401 23.0 84.438599 17.0 85.0299 704.0 85.0327 24.0 87.009102 43.0 95.014397 22.0 96.960403 37.0 101.745201 17.0 103.327003 19.0 111.0093 28.0 113.025002 174.0 115.004303 26.0 115.972298 17.0 127.974403 17.0 129.020294 85.0 147.030899 99.0 157.196503 18.0 158.979401 27.0 175.026199 22.0 185.762207 17.0 191.020996 354.0 195.1035 61.0 209.031494 123.0 239.094193 36.0 255.162506 22.0 263.166199 19.0 303.984802 22.0 413.220306 29.0 431.122711 37.0 431.177094 72.0 431.233185 999.0 431.319489 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331279 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 268.0794 Da; putative annotation: N/A; putative formula: C7H4N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331279 SCANS=9740 51.862598 13.0 59.012501 113.0 61.694801 12.0 64.5065 13.0 67.257004 22.0 67.260101 109.0 69.032997 37.0 69.909401 15.0 71.008698 26.0 71.012497 441.0 73.0243 20.0 73.028198 368.0 80.184196 11.0 81.033096 33.0 83.012497 75.0 85.028198 226.0 87.007301 43.0 89.023102 63.0 95.012703 142.0 96.9114 22.0 97.028198 201.0 97.143799 12.0 99.044098 15.0 101.023201 439.0 113.023201 888.0 113.031403 26.0 115.039001 51.0 119.033997 34.0 125.023201 39.0 143.033997 110.0 161.044601 999.0 179.055298 82.0 186.021194 38.0 203.055695 136.0 220.012604 17.0 263.077209 329.0 278.785706 13.0 305.087585 76.0 323.098785 134.0 333.112091 28.0 361.105194 46.0 383.119385 387.0 429.125214 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331280 PEPMASS=521.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 368.1327 Da; putative annotation: N/A; putative formula: C15H28O6S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_2:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331280 SCANS=9741 57.0336 30.0 59.012901 89.0 68.994598 33.0 71.012901 670.0 71.017303 40.0 72.992203 54.0 73.028503 107.0 81.033699 70.0 83.013 64.0 83.049103 105.0 85.028603 265.0 87.007896 75.0 88.0159 34.0 89.023697 93.0 95.012901 36.0 96.959702 23.0 97.0289 37.0 99.007896 113.0 99.044296 83.0 101.023399 291.0 103.039398 51.0 109.028503 116.0 111.044098 41.0 112.984802 141.0 113.023697 229.0 116.9282 26.0 123.007698 145.0 123.045303 37.0 124.0159 29.0 125.023804 99.0 127.0392 360.0 128.043304 26.0 138.031494 999.0 139.039398 191.0 143.0345 42.0 145.050003 252.0 153.055099 822.0 154.059494 44.0 161.045105 195.0 169.050598 155.0 177.076004 27.0 183.066299 65.0 201.076904 105.0 219.086899 208.0 219.556503 100.0 226.953201 23.0 250.792603 24.0 331.395508 23.0 475.183685 95.0 521.168518 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331281 PEPMASS=453.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 243.0311 Da; putative annotation: N/A; putative formula: C8H9N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S3_W1:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331281 SCANS=9742 59.014198 76.0 61.992699 233.0 87.007004 69.0 113.033798 157.0 128.013306 167.0 131.073196 225.0 134.041595 114.0 139.027802 58.0 149.047501 240.0 156.1026 338.0 177.020203 65.0 189.0242 203.0 192.104599 955.0 210.113693 999.0 214.125305 72.0 225.117004 74.0 225.1259 222.0 255.089706 472.0 260.115906 79.0 273.097107 122.0 409.209991 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331282 PEPMASS=1133.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 958.4612 Da; putative annotation: N/A; putative formula: C69H58N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331282 SCANS=9743 82.518799 44.0 85.028503 408.0 86.983803 48.0 87.007797 104.0 89.023499 63.0 95.012901 106.0 99.007797 238.0 101.023399 59.0 103.002701 122.0 108.020798 127.0 109.028503 49.0 112.984802 169.0 113.023499 907.0 116.363403 54.0 124.996399 41.0 129.0186 65.0 132.394196 44.0 135.452499 45.0 152.010895 172.0 153.0186 191.0 157.013596 56.0 167.034698 447.0 175.0242 300.0 190.293396 46.0 193.035202 526.0 210.752899 79.0 237.1185 51.0 289.05719 62.0 303.507996 65.0 351.057404 999.0 351.081512 63.0 395.246613 45.0 534.929077 45.0 706.818176 53.0 957.449585 85.0 1133.485352 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331283 PEPMASS=483.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 322.0899 Da; putative annotation: N/A; putative formula: C10H6N14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331283 SCANS=9744 71.013 370.0 73.028702 85.0 83.012901 66.0 85.028503 213.0 87.007797 32.0 89.023399 205.0 95.012901 49.0 97.028603 40.0 99.007599 177.0 101.023399 411.0 110.487198 31.0 113.0233 442.0 114.189102 28.0 119.033997 68.0 125.023598 36.0 125.402199 28.0 138.941895 31.0 143.0336 91.0 155.616592 34.0 161.044296 318.0 173.539703 540.0 217.859207 30.0 323.097198 999.0 324.102203 42.0 437.128693 777.0 437.190796 56.0 438.132599 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331284 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 324.1055 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331284 SCANS=9745 52.603298 56.0 58.690399 54.0 59.012798 356.0 61.917 57.0 63.611698 53.0 65.308601 50.0 66.5261 52.0 71.012901 234.0 72.992104 201.0 73.028503 330.0 82.399498 58.0 85.028503 235.0 87.007698 186.0 89.023399 282.0 95.012703 80.0 95.094398 65.0 101.0233 288.0 104.859299 76.0 113.023499 999.0 119.033997 240.0 131.033905 440.0 140.785004 60.0 157.013504 150.0 159.0448 58.0 161.0448 67.0 169.883194 68.0 175.023804 589.0 176.836197 58.0 179.055496 186.0 215.901703 185.0 250.776505 57.0 293.087494 469.0 303.507507 110.0 337.076813 340.0 437.049286 68.0 480.825195 67.0 517.141724 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331285 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmol Hydrochloride (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331285 SCANS=9746 129.757706 24.0 135.248901 22.0 148.749298 53.0 160.160797 27.0 161.0448 30.0 162.8367 26.0 173.5327 136.0 173.551605 142.0 179.034698 33.0 182.058197 78.0 197.081406 999.0 197.097504 27.0 235.083298 40.0 285.190399 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331286 PEPMASS=546.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 385.2104 Da; putative annotation: N/A; putative formula: C22H32N3O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E5:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331286 SCANS=9747 55.018299 18.0 57.034 23.0 59.013302 259.0 70.905602 10.0 71.013397 528.0 73.029099 205.0 75.008598 11.0 83.013397 51.0 85.029198 202.0 87.008499 19.0 89.0242 287.0 95.013802 28.0 97.029297 17.0 99.008698 97.0 101.024399 715.0 104.413902 12.0 113.024597 383.0 119.035103 67.0 125.024399 23.0 129.020294 14.0 131.035004 161.0 131.761597 11.0 143.035095 84.0 146.937805 10.0 149.046005 34.0 159.0298 77.0 161.0457 400.0 168.784393 10.0 191.056793 18.0 209.154907 72.0 349.353394 10.0 371.207611 999.0 449.003601 12.0 503.250885 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331287 PEPMASS=550.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.1216 Da; putative annotation: N/A; putative formula: C16H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F2:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331287 SCANS=9748 59.013302 717.0 61.7164 203.0 65.629501 220.0 71.013298 579.0 72.205803 233.0 86.400703 225.0 89.0242 999.0 94.257599 249.0 95.639397 220.0 101.0243 771.0 102.317902 229.0 111.945602 214.0 113.024399 580.0 119.0354 565.0 161.046295 359.0 163.651596 250.0 176.782806 252.0 228.138 279.0 295.714996 255.0 402.967987 275.0 461.290802 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331288 PEPMASS=288.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 113.0272 Da; putative annotation: N/A; putative formula: C8H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331288 SCANS=9749 55.017502 11.0 57.0331 41.0 59.012402 297.0 60.015701 21.0 71.012299 100.0 72.015701 11.0 72.9916 54.0 73.027901 18.0 74.023201 150.0 74.962799 13.0 75.007202 108.0 85.027901 463.0 86.031197 83.0 87.007202 60.0 89.022797 41.0 95.012199 176.0 96.015602 31.0 99.007103 175.0 100.010399 30.0 103.001999 79.0 110.939301 177.0 111.006699 13.0 111.942703 49.0 112.936302 555.0 113.022697 999.0 114.026001 207.0 115.0019 34.0 117.017601 81.0 118.020798 11.0 124.005501 22.0 129.017502 56.0 130.020798 12.0 157.012207 22.0 175.022995 206.0 176.026199 53.0 192.064804 107.0 287.974609 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331289 PEPMASS=474.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 133.0734 Da; putative annotation: N/A; putative formula: C5H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331289 SCANS=9750 56.612598 13.0 59.013199 102.0 61.8218 15.0 71.013397 191.0 72.992699 22.0 73.028999 41.0 77.701302 16.0 85.029404 27.0 86.060799 83.0 87.008301 43.0 89.0242 214.0 101.024498 147.0 112.040398 34.0 113.0243 33.0 114.056 33.0 119.035004 137.0 129.018906 26.0 130.0504 23.0 131.034897 53.0 132.066605 999.0 159.030197 35.0 161.045502 103.0 179.056107 378.0 221.066605 175.0 223.900406 17.0 235.039307 16.0 281.087402 71.0 317.640503 18.0 341.107788 181.0 388.299988 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331290 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331290 SCANS=9751 59.013199 173.0 71.013397 169.0 72.992699 15.0 73.029099 16.0 85.029198 19.0 89.0242 438.0 101.024399 187.0 113.024597 48.0 119.034798 35.0 125.024902 13.0 131.035095 178.0 135.045105 88.0 137.024902 13.0 149.045502 669.0 161.045898 21.0 179.035095 239.0 179.051697 18.0 179.057007 10.0 191.056 124.0 223.097107 30.0 251.077103 13.0 253.109207 10.0 311.098389 24.0 394.349487 11.0 415.161102 999.0 453.456085 10.0 475.124512 163.0 475.183685 56.0 475.283203 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331291 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 312.1571 Da; putative annotation: N/A; putative formula: C16H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run246:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331291 SCANS=9752 71.013702 129.0 73.029404 180.0 75.008698 12.0 83.013802 17.0 85.029404 72.0 87.008698 82.0 87.045097 25.0 89.0243 146.0 97.029503 11.0 99.008698 18.0 101.024399 392.0 101.028397 14.0 101.030197 12.0 103.0401 97.0 111.008797 29.0 113.024498 57.0 115.0401 96.0 119.035004 80.0 125.024399 21.0 127.0401 12.0 129.019394 42.0 131.035004 104.0 134.061203 25.0 135.045197 11.0 135.081604 99.0 143.035004 112.0 145.050705 77.0 148.040497 26.0 159.029907 200.0 160.040405 10.0 161.045593 31.0 163.061203 999.0 163.069595 11.0 163.073593 18.0 179.056198 62.0 202.078796 27.0 205.071793 177.0 235.082504 11.0 263.113586 10.0 265.092896 144.0 275.113708 21.0 295.10849 26.0 307.10379 14.0 325.114197 32.0 411.202606 70.0 429.176514 501.0 429.212494 47.0 475.174988 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331292 PEPMASS=645.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 496.1373 Da; putative annotation: N/A; putative formula: C21H21N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331292 SCANS=9753 51.621498 58.0 59.012402 561.0 60.244598 76.0 63.144901 69.0 64.198097 64.0 71.012398 449.0 73.028099 271.0 78.388397 69.0 85.027802 77.0 89.023003 999.0 89.1119 77.0 99.0075 734.0 101.022903 404.0 113.0233 140.0 131.033707 185.0 149.044296 314.0 165.990799 84.0 174.954803 258.0 175.688797 77.0 191.055893 333.0 282.052704 139.0 293.04541 294.0 304.913788 200.0 314.041107 109.0 323.092194 79.0 325.060303 95.0 333.076691 607.0 350.079315 860.0 351.087189 798.0 461.615601 76.0 467.026398 85.0 473.509186 76.0 593.593811 95.0 645.182617 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331293 PEPMASS=529.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 1,6-bis(acetyloxy)-7,11-dihydroxyabieta-8,11,13-trien-18-oate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331293 SCANS=9754 56.844101 20.0 59.012299 303.0 60.082401 19.0 88.793198 19.0 88.925903 24.0 102.267899 21.0 109.134399 20.0 188.660004 21.0 189.700607 22.0 215.1073 148.0 253.123505 243.0 271.134186 147.0 283.135712 23.0 285.149506 232.0 303.160889 57.0 341.175903 33.0 359.14209 47.0 359.186707 754.0 419.151489 52.0 419.207886 999.0 461.218414 341.0 462.717804 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331294 PEPMASS=501.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 326.1739 Da; putative annotation: N/A; putative formula: C18H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331294 SCANS=9755 53.956001 29.0 57.0331 139.0 58.620998 34.0 59.012402 579.0 67.351501 32.0 71.012398 362.0 72.9916 80.0 73.027901 53.0 75.007202 255.0 85.028099 876.0 87.007301 243.0 89.022903 170.0 91.791801 52.0 95.012199 250.0 97.028198 89.0 99.007301 355.0 103.002197 117.0 111.007401 47.0 113.023003 999.0 113.030602 61.0 115.002296 137.0 117.017998 159.0 121.027496 51.0 127.075104 129.0 128.110504 39.0 129.018204 113.0 135.044006 147.0 137.059998 45.0 157.014206 37.0 165.054504 168.0 175.0242 176.0 263.82901 42.0 275.129395 613.0 288.50119 43.0 293.139587 464.0 325.164398 454.0 469.565796 45.0 501.198212 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331295 PEPMASS=503.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 328.1316 Da; putative annotation: N/A; putative formula: C11H26N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331295 SCANS=9756 55.352001 117.0 57.033001 120.0 59.012299 466.0 64.246498 117.0 68.634102 127.0 71.012299 395.0 71.287804 128.0 75.007301 271.0 85.027901 695.0 89.577797 121.0 91.455597 107.0 95.012199 183.0 99.007202 191.0 113.023102 999.0 123.043297 131.0 150.977905 247.0 238.995407 185.0 282.183289 115.0 282.394501 125.0 327.123901 294.0 344.225586 116.0 483.124512 416.0 489.412415 134.0 503.152313 210.0 503.250885 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331296 PEPMASS=588.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 421.0596 Da; putative annotation: N/A; putative formula: C26H15NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331296 SCANS=9757 57.0331 11.0 61.9869 18.0 81.033203 52.0 83.012199 32.0 92.175598 12.0 93.033096 61.0 112.984299 199.0 119.049004 88.0 123.0438 247.0 124.047096 15.0 125.023102 152.0 135.043793 19.0 149.023193 18.0 151.002502 23.0 167.033905 854.0 168.037506 60.0 179.034103 97.0 180.972198 27.0 189.016296 22.0 189.054901 13.0 222.992294 11.0 226.987503 26.0 248.960007 66.0 250.987396 66.0 262.987793 11.0 273.076996 999.0 274.080505 157.0 295.058594 69.0 296.062988 12.0 311.024689 26.0 316.947693 26.0 329.033813 44.0 330.038086 11.0 357.029388 94.0 358.056305 130.0 359.059692 19.0 380.036713 27.0 435.129791 183.0 436.133087 41.0 457.112091 25.0 473.076202 32.0 519.081787 15.0 520.106995 175.0 521.111877 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331297 PEPMASS=194.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 15.0279 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5D:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331297 SCANS=9758 90.042603 12.0 107.045303 18.0 133.029205 17.0 134.032303 71.0 134.036896 251.0 135.040298 999.0 149.060303 15.0 150.063797 142.0 173.459396 17.0 178.026794 34.0 179.030197 375.0 194.053696 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331298 PEPMASS=637.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 310.1048 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:11081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331298 SCANS=9759 59.013 106.0 59.2155 49.0 61.5994 52.0 61.987598 150.0 62.466202 46.0 63.805801 53.0 69.943497 50.0 71.013199 62.0 71.513496 58.0 77.231102 55.0 79.847603 53.0 83.049698 327.0 84.511597 53.0 89.513901 49.0 90.204102 51.0 91.912804 166.0 91.915398 78.0 93.221802 63.0 96.379402 61.0 109.014503 58.0 109.029404 69.0 112.985497 100.0 121.029297 498.0 125.703903 50.0 145.029099 74.0 145.898804 52.0 147.045303 208.0 151.816193 52.0 157.171097 58.0 161.060699 112.0 179.070908 84.0 203.071701 197.0 204.074097 76.0 205.086807 934.0 205.0961 78.0 206.090302 175.0 206.915802 61.0 253.020493 63.0 268.804688 70.0 269.930115 55.0 326.111115 137.0 327.123993 999.0 328.127808 241.0 635.705688 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331299 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 77.9862 Da; putative annotation: N/A; putative formula: C3H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331299 SCANS=9760 59.012798 200.0 59.548698 54.0 61.283699 62.0 61.987301 109.0 61.994598 51.0 62.643002 56.0 68.994797 157.0 71.012703 129.0 74.300301 56.0 75.007797 69.0 80.964203 94.0 85.028603 90.0 87.007698 105.0 89.0233 173.0 99.008003 81.0 101.023499 217.0 112.984596 502.0 113.023499 268.0 119.033997 92.0 125.023499 100.0 154.013794 184.0 161.044006 163.0 167.033401 83.0 193.035095 60.0 197.021805 384.0 212.074295 123.0 213.159805 103.0 255.005402 70.0 255.170593 126.0 257.042999 476.0 257.150085 66.0 275.008911 97.0 291.125793 94.0 299.161713 126.0 309.111908 63.0 314.986389 75.0 341.108185 471.0 358.988892 73.0 383.123413 84.0 418.114197 92.0 418.179413 417.0 419.093292 999.0 419.192596 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331300 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 59.0258 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331300 SCANS=9761 61.704601 20.0 62.375 20.0 63.262501 25.0 78.100304 21.0 85.318703 23.0 88.267097 22.0 90.331497 23.0 95.171303 21.0 102.174599 23.0 111.045197 264.0 114.0401 22.0 122.0373 41.0 163.076401 41.0 173.133606 292.0 173.491806 39.0 173.498505 143.0 173.506195 35.0 175.076508 103.0 175.112701 26.0 199.113205 69.0 202.078796 999.0 202.095993 187.0 202.100403 138.0 217.111893 39.0 217.123398 864.0 261.113312 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331301 PEPMASS=637.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of deferrioxamine E (delta mass: 37.975 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331301 SCANS=9762 98.022003 137.0 98.022903 215.0 98.023903 222.0 98.024803 145.0 98.025703 72.0 155.116104 89.0 155.117905 120.0 155.119705 96.0 163.0867 76.0 181.090103 95.0 181.092407 312.0 181.094696 578.0 181.097 822.0 181.099304 717.0 181.101593 437.0 181.103897 179.0 199.1008 219.0 199.1035 533.0 199.106094 874.0 199.108795 999.0 199.111496 702.0 199.114105 379.0 199.116806 116.0 200.112106 73.0 217.110596 97.0 217.113693 231.0 217.116699 377.0 217.119705 426.0 217.122803 297.0 217.125793 158.0 399.199799 67.0 399.207306 224.0 399.214905 435.0 399.222504 644.0 399.230011 597.0 399.23761 373.0 399.245209 165.0 401.226196 74.0 401.233795 79.0 599.304871 188.0 599.318787 412.0 599.332703 654.0 599.34668 691.0 599.360596 461.0 599.374512 235.0 599.388428 69.0 601.328613 96.0 601.34259 142.0 601.356628 132.0 601.370605 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331302 PEPMASS=378.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 37.5011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331302 SCANS=9763 59.012402 154.0 61.9869 23.0 66.097099 44.0 71.012299 34.0 89.022797 74.0 101.023102 29.0 113.023201 26.0 114.054398 26.0 116.070198 20.0 119.033401 60.0 121.028 35.0 123.043701 21.0 143.033905 29.0 161.0448 47.0 179.055695 191.0 180.058807 60.0 199.017807 25.0 215.032593 64.0 216.035294 51.0 217.029404 188.0 255.232101 49.0 256.236511 22.0 270.251495 18.0 283.262909 19.0 284.267487 27.0 303.232086 71.0 318.287415 19.0 332.266907 15.0 341.108307 999.0 342.111511 540.0 343.112488 92.0 378.089203 266.0 378.277405 16.0 378.301788 77.0 379.080902 514.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331303 PEPMASS=216.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331303 SCANS=9764 67.983398 56.0 79.893303 51.0 79.957001 271.0 86.9384 372.0 99.925903 101.0 100.933403 126.0 106.042297 153.0 130.087402 149.0 136.076706 999.0 157.966904 108.0 187.979004 102.0 216.033707 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331304 PEPMASS=753.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331304 SCANS=9765 71.013397 19.0 83.049896 60.0 101.024399 20.0 109.029297 45.0 111.045197 49.0 113.024399 19.0 121.029701 19.0 123.045303 178.0 136.016495 13.0 137.024399 69.0 149.024704 11.0 151.003906 17.0 153.019608 12.0 155.035095 117.0 161.045502 96.0 163.039993 25.0 166.0271 789.0 167.035004 334.0 177.019196 35.0 209.045105 51.0 221.0466 11.0 285.097504 47.0 297.06189 44.0 311.169586 21.0 317.086487 42.0 329.087799 999.0 423.129791 425.0 753.228577 23.0 753.410583 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331305 PEPMASS=731.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 406.1183 Da; putative annotation: N/A; putative formula: C20H23O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331305 SCANS=9766 79.956802 12.0 119.049896 14.0 183.011993 520.0 197.027496 19.0 203.128998 13.0 230.025208 27.0 311.168488 11.0 325.184204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331306 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:6733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331306 SCANS=9767 59.008801 139.0 59.395901 40.0 60.987801 40.0 61.985199 92.0 63.990601 40.0 65.421799 40.0 71.010803 92.0 73.027603 40.0 75.005699 40.0 85.029198 92.0 87.003799 40.0 87.997704 40.0 88.746803 40.0 89.017097 588.0 90.623398 40.0 91.9123 40.0 97.064903 40.0 101.028603 139.0 107.0326 46.0 112.6828 40.0 113.021698 308.0 113.263901 40.0 119.031097 533.0 119.895897 40.0 123.071404 40.0 125.020103 40.0 131.032196 92.0 143.030899 185.0 149.041 231.0 161.045197 284.0 179.052307 999.0 192.054901 46.0 207.431702 40.0 211.066605 40.0 221.047806 46.0 236.990402 46.0 240.865906 40.0 240.977097 40.0 242.0867 40.0 250.905807 40.0 258.922791 40.0 277.042603 40.0 279.095612 40.0 281.090088 46.0 294.047089 40.0 305.090088 40.0 313.102905 40.0 318.896393 40.0 339.18399 46.0 341.1073 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331307 PEPMASS=371.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 222.0727 Da; putative annotation: N/A; putative formula: C5H6N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331307 SCANS=9768 43.159302 48.0 45.991699 48.0 57.032799 48.0 59.0121 166.0 61.987301 999.0 66.8629 48.0 71.015297 111.0 72.988899 48.0 83.010002 48.0 84.768303 48.0 85.0299 166.0 88.801804 48.0 89.021797 278.0 90.081703 48.0 91.510597 48.0 96.288803 48.0 101.0177 111.0 105.014297 48.0 107.040298 48.0 113.020401 278.0 114.9394 111.0 117.017403 48.0 119.043503 56.0 128.628601 48.0 129.013 56.0 131.032104 222.0 133.037796 48.0 159.031906 48.0 173.074799 48.0 179.056793 56.0 191.059494 48.0 215.023697 48.0 223.026703 48.0 231.009399 48.0 247.057602 48.0 248.967697 111.0 266.993805 48.0 277.062408 48.0 293.031799 48.0 311.298004 56.0 367.090912 48.0 371.073303 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331308 PEPMASS=399.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 58.0038 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:4908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331308 SCANS=9769 55.017101 171.0 57.028198 171.0 59.012901 400.0 59.530102 171.0 61.980499 171.0 71.009399 400.0 72.991302 171.0 75.0103 200.0 83.0103 171.0 85.027603 171.0 87.040298 171.0 88.035599 171.0 89.019501 999.0 89.691704 171.0 95.008301 171.0 97.027199 171.0 99.039299 171.0 101.019798 599.0 108.018898 171.0 110.997002 400.0 113.0243 400.0 114.048599 171.0 114.972 171.0 115.305298 171.0 119.030701 999.0 123.007103 200.0 128.623398 171.0 129.017395 171.0 131.035004 171.0 139.038193 171.0 141.017303 799.0 149.035507 171.0 151.049606 171.0 161.048294 200.0 169.046295 171.0 179.055603 200.0 201.020493 200.0 235.141495 171.0 236.855698 599.0 238.849792 200.0 257.192902 200.0 293.020691 171.0 296.137085 171.0 299.148499 171.0 335.005707 171.0 339.069397 200.0 339.216888 171.0 339.325592 200.0 343.764404 171.0 399.150513 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331309 PEPMASS=361.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:79:scan:4107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331309 SCANS=9770 71.014198 74.0 112.987099 83.0 127.077103 26.0 151.075806 19.0 192.114197 38.0 207.137802 44.0 218.094101 10.0 220.146194 269.0 221.154205 742.0 235.133408 33.0 236.105392 999.0 254.986404 20.0 280.980408 32.0 293.176514 358.0 300.98819 37.0 361.163696 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331310 PEPMASS=701.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 35.974 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:12_Lab_33_M_Neg_MS2_2_28_07_2021:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331310 SCANS=9771 94.922699 200.0 96.958702 200.0 96.959702 200.0 96.9617 200.0 110.972801 200.0 110.977097 400.0 113.023499 200.0 113.025703 400.0 161.035706 200.0 161.040802 200.0 161.044693 599.0 161.049896 300.0 179.054001 400.0 179.056793 500.0 341.103302 300.0 341.105194 300.0 341.107086 300.0 341.110901 300.0 391.105408 200.0 419.033813 200.0 485.153015 200.0 485.157501 200.0 503.158295 400.0 503.167389 300.0 545.168579 300.0 657.201721 200.0 663.218994 200.0 665.143982 200.0 665.188721 200.0 665.212402 500.0 665.215027 500.0 665.220276 300.0 701.054199 200.0 701.140686 300.0 701.148804 300.0 701.154175 300.0 701.164978 300.0 701.167725 300.0 701.173096 500.0 701.178528 699.0 701.183899 599.0 701.192017 899.0 701.197388 999.0 701.205505 500.0 701.208313 500.0 701.21637 400.0 701.224426 500.0 701.235229 300.0 701.259583 300.0 701.291992 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331311 PEPMASS=441.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 262.0605 Da; putative annotation: N/A; putative formula: C10H15O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331311 SCANS=9772 50.296101 130.0 54.329899 121.0 54.5784 130.0 54.926498 137.0 59.0131 652.0 59.0158 128.0 71.013298 841.0 72.992996 162.0 83.585297 151.0 85.029198 253.0 85.361801 134.0 89.0243 828.0 101.024597 309.0 108.854599 175.0 113.024498 323.0 119.034897 520.0 119.050003 196.0 121.029602 170.0 135.045395 925.0 137.024307 176.0 140.594604 159.0 143.034607 173.0 145.029297 196.0 161.024307 316.0 161.045807 189.0 177.018799 999.0 179.035599 224.0 179.055893 599.0 192.043198 263.0 332.324585 170.0 387.130096 802.0 441.133911 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331312 PEPMASS=697.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 386.1213 Da; putative annotation: N/A; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331312 SCANS=9773 52.257401 29.0 54.629299 30.0 59.012901 57.0 68.7799 37.0 71.013298 42.0 72.985703 34.0 82.044197 33.0 83.049599 323.0 87.5662 55.0 89.024002 68.0 91.275902 39.0 91.913597 121.0 93.033997 50.0 109.029297 78.0 112.4403 36.0 119.6688 39.0 121.029297 364.0 157.086594 39.0 164.047699 82.0 169.014206 45.0 172.339294 41.0 179.071198 173.0 189.091904 73.0 205.050507 144.0 205.086807 439.0 206.089706 55.0 221.081894 93.0 223.061005 363.0 224.063995 50.0 236.699493 45.0 237.076706 44.0 244.577301 45.0 247.061798 48.0 250.048203 51.0 265.070892 255.0 271.317413 46.0 295.081696 90.0 311.128601 999.0 312.132294 224.0 316.327911 42.0 325.092896 134.0 325.109406 59.0 332.054413 42.0 444.179688 47.0 511.235504 42.0 535.892822 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331313 PEPMASS=721.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 394.2208 Da; putative annotation: N/A; putative formula: C19H38O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331313 SCANS=9774 64.962402 51.0 69.610497 49.0 70.899597 46.0 72.9561 56.0 75.529602 49.0 83.049896 253.0 91.641403 54.0 91.913696 134.0 97.351097 54.0 99.484703 50.0 109.029999 82.0 112.985703 137.0 121.029602 306.0 137.682907 61.0 138.632996 53.0 140.050003 57.0 147.045197 140.0 156.746796 52.0 158.281204 57.0 160.416794 48.0 193.917694 60.0 205.086899 749.0 206.090897 75.0 210.395905 58.0 220.967499 58.0 300.997986 65.0 327.123596 999.0 328.127014 175.0 453.240814 62.0 610.575989 67.0 628.610474 73.0 647.212524 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331314 PEPMASS=317.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 138.1115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331314 SCANS=9775 54.701401 16.0 57.392101 15.0 59.013 95.0 71.013397 138.0 71.680099 15.0 72.9925 21.0 83.049797 43.0 85.029297 30.0 89.024101 183.0 93.598297 20.0 101.0242 57.0 111.045197 43.0 113.0242 41.0 119.034599 97.0 129.056 21.0 137.104507 999.0 161.045303 33.0 179.055099 46.0 205.092102 20.0 271.851105 19.0 276.500702 22.0 297.535797 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331315 PEPMASS=373.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 205.0358 Da; putative annotation: N/A; putative formula: C4H8N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Pl.la._SPIL1_1-B,1_01_18240:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331315 SCANS=9776 50.707802 136.0 55.7784 99.0 57.161301 118.0 62.7589 71.0 68.877197 77.0 82.087502 96.0 93.1035 189.0 101.193497 108.0 118.705597 74.0 119.052101 127.0 120.716301 124.0 120.804199 105.0 123.0439 999.0 123.438004 68.0 125.029503 96.0 131.036804 127.0 131.084 77.0 134.028595 130.0 147.032806 93.0 149.057495 529.0 150.056198 303.0 151.065796 105.0 152.0121 74.0 167.032303 127.0 183.529907 77.0 194.056503 124.0 195.116592 68.0 201.050201 87.0 204.815796 84.0 206.770996 62.0 211.068497 111.0 212.060593 152.0 213.467194 65.0 214.925903 84.0 229.108398 65.0 239.240799 74.0 240.334396 96.0 244.179794 84.0 248.020004 87.0 261.122589 80.0 264.627014 71.0 275.082214 111.0 279.121399 65.0 290.681 65.0 308.820312 74.0 309.435303 62.0 354.084412 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331316 PEPMASS=785.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 556.2286 Da; putative annotation: N/A; putative formula: C34H36O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331316 SCANS=9777 67.5867 39.0 67.588501 17.0 78.957298 999.0 89.535599 11.0 96.967903 359.0 138.979095 49.0 150.979401 29.0 192.989594 84.0 211.000305 239.0 271.023407 14.0 331.043488 50.0 655.215271 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331317 PEPMASS=321.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 142.0629 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331317 SCANS=9778 59.013699 491.0 68.0569 27.0 69.7062 23.0 71.013802 287.0 71.926804 23.0 72.993103 33.0 73.029503 71.0 83.013802 28.0 83.5653 24.0 85.029404 98.0 86.151604 22.0 87.008904 61.0 89.024399 331.0 89.689499 21.0 90.3797 22.0 96.960098 140.0 99.008904 36.0 101.024399 252.0 111.008904 44.0 113.024498 208.0 113.060898 27.0 119.035004 265.0 119.0504 21.0 129.019501 83.0 131.035004 66.0 141.056107 52.0 143.035095 83.0 149.0457 34.0 159.029907 445.0 161.045593 236.0 161.082199 28.0 161.243896 24.0 163.151199 23.0 173.500107 144.0 174.956406 33.0 179.056198 252.0 185.082199 49.0 202.078796 999.0 202.095901 256.0 202.100494 129.0 202.107697 88.0 213.159607 26.0 241.1082 62.0 254.459396 28.0 275.098511 35.0 275.1138 556.0 290.364197 28.0 321.064789 292.0 321.11911 163.0 321.15451 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331318 PEPMASS=785.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 606.3779 Da; putative annotation: N/A; putative formula: C45H51O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331318 SCANS=9779 59.012901 575.0 60.393299 194.0 71.012901 443.0 71.017601 225.0 89.023399 518.0 92.815697 248.0 101.023598 618.0 113.0233 251.0 126.904099 277.0 161.046204 228.0 225.121902 437.0 303.161804 209.0 559.365723 437.0 577.378601 999.0 638.288391 238.0 739.428223 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331319 PEPMASS=779.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid (delta mass: 406.1262 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run223:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331319 SCANS=9780 85.029404 12.0 89.0243 58.0 101.024399 60.0 107.013901 17.0 113.024399 47.0 119.035004 39.0 125.024399 37.0 151.003693 51.0 179.056198 15.0 193.123398 27.0 202.078796 20.0 242.058502 36.0 243.066193 13.0 373.18631 999.0 405.118896 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331320 PEPMASS=463.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380762-01_C25H34O7_7-Formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl acetate (delta mass: 18.0111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060061:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331320 SCANS=9781 131.4832 14.0 131.490601 11.0 131.505096 13.0 131.512802 15.0 157.014099 42.0 175.024399 28.0 285.185791 20.0 345.206207 21.0 383.222198 81.0 403.211792 119.0 445.222687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331321 PEPMASS=689.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 510.2676 Da; putative annotation: N/A; putative formula: C23H42O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331321 SCANS=9782 52.990799 159.0 57.766399 144.0 59.0131 999.0 59.015499 178.0 67.390297 154.0 71.013199 793.0 77.5634 160.0 85.0289 316.0 89.023903 408.0 101.024101 692.0 101.602898 189.0 101.612396 186.0 104.6483 168.0 113.024399 228.0 119.034897 250.0 156.223602 177.0 179.056 308.0 221.067093 419.0 365.460297 199.0 481.263611 414.0 540.312317 202.0 643.31427 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331322 PEPMASS=270.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 57.9596 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:stdmix_all_neg_100uM_2:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331322 SCANS=9783 82.028503 24.0 88.986702 16.0 106.065102 15.0 140.031799 10.0 150.091507 21.0 162.838394 18.0 168.102203 197.0 194.081894 69.0 212.092606 999.0 223.839401 38.0 234.074799 352.0 270.052185 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331323 PEPMASS=792.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 449.4227 Da; putative annotation: N/A; putative formula: C29H55NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098371_n:scan:2887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331323 SCANS=9784 50.660099 198.0 55.821602 217.0 59.012199 999.0 71.012199 971.0 76.1884 281.0 89.022797 807.0 101.023201 609.0 110.524498 271.0 113.023003 318.0 119.033897 676.0 135.348999 310.0 185.372192 267.0 341.528687 266.0 466.425903 784.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331324 PEPMASS=442.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leucylleucyltyrosine (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:5016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331324 SCANS=9785 119.050797 16.0 129.103302 51.0 134.060806 11.0 143.117294 10.0 163.038101 26.0 180.068604 172.0 185.116806 21.0 186.122406 14.0 195.151703 23.0 197.165405 19.0 224.177094 18.0 225.159103 87.0 242.186401 198.0 249.159607 101.0 256.202515 33.0 293.149414 12.0 300.194611 50.0 362.244904 263.0 406.236511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331325 PEPMASS=257.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 124.1253 Da; putative annotation: N/A; putative formula: C9H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_11a_NEG:scan:3621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331325 SCANS=9786 57.033501 20.0 58.005001 31.0 59.012798 999.0 71.049103 14.0 79.956398 15.0 80.025902 11.0 81.0336 17.0 84.020599 57.0 85.028503 129.0 139.112 210.0 141.127594 203.0 153.127808 49.0 169.122604 26.0 169.158997 43.0 171.138397 526.0 177.164307 135.0 179.143494 85.0 195.174896 561.0 197.154099 62.0 213.055801 13.0 213.092896 11.0 213.185196 76.0 216.988098 32.0 218.741394 31.0 220.845093 24.0 239.164795 65.0 257.048889 71.0 257.078888 10.0 257.1763 131.0 257.212799 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331326 PEPMASS=387.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 130.0617 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331326 SCANS=9787 59.0126 46.0 60.991798 35.0 61.987202 26.0 76.968903 18.0 78.957703 130.0 79.297699 16.0 79.956001 95.0 80.963898 47.0 81.033203 72.0 83.048897 999.0 84.052299 27.0 94.979202 42.0 96.958801 59.0 96.9683 29.0 99.043701 48.0 101.059303 27.0 113.023201 18.0 123.206001 16.0 125.095596 23.0 127.038696 75.0 129.054306 106.0 145.048996 70.0 158.891602 34.0 159.892593 40.0 164.033707 19.0 215.649002 58.0 238.891098 19.0 239.125198 30.0 257.174591 201.0 258.177795 33.0 274.891815 22.0 296.835114 66.0 297.836609 72.0 301.162292 69.0 314.845612 21.0 315.846313 33.0 350.236206 23.0 368.328613 25.0 368.834015 83.0 368.877197 22.0 369.325714 21.0 369.827911 18.0 377.329803 33.0 377.836914 68.0 378.333191 19.0 378.83609 51.0 386.334808 24.0 386.843414 19.0 386.888611 21.0 387.252991 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331327 PEPMASS=440.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 265.0531 Da; putative annotation: N/A; putative formula: C19H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC12:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331327 SCANS=9788 55.369701 66.0 55.820999 61.0 59.012199 137.0 59.867401 57.0 60.3437 56.0 71.012199 263.0 75.007202 78.0 75.634003 64.0 85.027802 461.0 91.903603 80.0 92.926399 415.0 94.923302 78.0 95.012398 121.0 99.007202 115.0 103.055298 85.0 113.023102 999.0 114.026497 87.0 133.977005 82.0 136.890594 73.0 137.554092 81.0 153.932297 77.0 170.189301 82.0 175.024094 402.0 202.0802 89.0 215.031296 91.0 241.124496 76.0 263.043915 176.0 264.34201 90.0 287.726013 93.0 339.082092 83.0 343.994598 95.0 403.116394 164.0 404.119904 93.0 439.073303 718.0 440.079315 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331328 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 160.0734 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331328 SCANS=9789 50.618099 25.0 52.186298 25.0 59.012402 314.0 60.640301 27.0 69.032898 34.0 71.012398 358.0 72.991501 63.0 73.027901 135.0 75.007202 107.0 83.012299 50.0 85.028198 178.0 87.007301 328.0 89.022797 291.0 96.958603 71.0 97.028099 55.0 101.022903 357.0 113.023201 193.0 115.038399 45.0 118.565804 35.0 120.729301 38.0 122.070602 57.0 123.044197 38.0 127.039001 37.0 131.033707 446.0 143.034103 62.0 143.070007 566.0 147.065796 45.0 155.033997 43.0 173.0121 44.0 177.075897 999.0 180.065506 44.0 181.014603 35.0 235.1008 41.0 281.043915 50.0 309.036804 65.0 309.123413 565.0 309.19281 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331329 PEPMASS=495.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 291.1228 Da; putative annotation: N/A; putative formula: C15H21N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331329 SCANS=9790 142.068207 28.0 158.059494 97.0 186.054504 189.0 200.097397 131.0 204.067307 999.0 267.232513 76.0 273.081085 25.0 495.233002 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331330 PEPMASS=264.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 90.0417 Da; putative annotation: N/A; putative formula: C2H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331330 SCANS=9791 59.0131 59.0 71.013397 25.0 72.008301 17.0 74.024803 11.0 85.029198 14.0 87.925102 16.0 92.040398 35.0 92.045601 21.0 100.076797 154.0 103.917397 25.0 109.168198 13.0 116.053703 20.0 116.0597 999.0 116.068298 11.0 117.062897 31.0 123.931396 15.0 127.928596 13.0 128.056702 46.0 130.0728 508.0 135.030594 14.0 142.074097 12.0 144.052795 19.0 147.016098 20.0 174.066605 784.0 175.070496 47.0 182.577301 12.0 202.065994 11.0 264.108093 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331331 PEPMASS=464.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trilostane (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331331 SCANS=9792 50.898399 39.0 54.4851 34.0 65.0028 171.0 65.505501 28.0 72.766296 30.0 92.014 999.0 113.804604 34.0 119.037804 46.0 123.081299 46.0 140.452805 32.0 149.769897 30.0 207.894302 46.0 207.906006 100.0 220.141098 33.0 233.154495 179.0 235.170197 272.0 244.721695 29.0 265.361389 35.0 267.161285 34.0 268.171204 46.0 272.991913 38.0 280.17041 110.0 282.186188 209.0 284.164307 38.0 294.148895 77.0 301.585785 41.0 310.180603 78.0 328.191803 342.0 331.342896 37.0 369.542603 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331332 PEPMASS=423.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 248.1409 Da; putative annotation: N/A; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331332 SCANS=9793 57.033298 133.0 59.012501 474.0 69.368896 88.0 71.012398 330.0 71.048698 222.0 72.9916 212.0 75.007202 184.0 82.215401 79.0 83.068398 75.0 83.370003 71.0 85.027802 792.0 85.396202 84.0 86.945503 91.0 89.022797 163.0 91.7938 90.0 95.012398 198.0 96.487396 88.0 99.007401 210.0 101.023598 82.0 113.022697 697.0 115.002197 98.0 165.496796 78.0 179.744904 83.0 203.143799 85.0 221.115097 317.0 247.095596 596.0 247.133606 999.0 248.998199 96.0 355.158905 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331333 PEPMASS=393.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 244.1309 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331333 SCANS=9794 53.130501 25.0 58.004601 32.0 59.009499 29.0 59.012501 999.0 59.015598 25.0 63.578899 21.0 66.049896 29.0 70.869102 74.0 71.012497 732.0 72.991798 72.0 73.024101 25.0 73.028 149.0 74.616501 27.0 81.974998 22.0 83.012299 43.0 85.028198 114.0 87.0075 27.0 89.023003 708.0 89.338997 29.0 95.012398 30.0 97.837303 27.0 99.0075 221.0 101.022903 351.0 113.023102 144.0 119.033501 127.0 125.023697 39.0 131.033295 156.0 143.033203 45.0 149.044098 399.0 161.043793 49.0 179.055298 78.0 189.0522 24.0 190.265793 24.0 191.054901 124.0 200.667297 28.0 233.066101 38.0 251.078003 30.0 261.134308 37.0 393.177307 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331334 PEPMASS=293.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 114.0695 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331334 SCANS=9795 53.318802 25.0 59.010502 12.0 59.014099 999.0 59.017899 48.0 71.014099 436.0 78.959396 68.0 85.0298 39.0 89.024803 862.0 95.014198 26.0 97.871002 21.0 101.024803 373.0 113.025101 238.0 113.061302 432.0 116.147499 21.0 119.035599 333.0 168.963394 27.0 177.963501 60.0 179.056702 37.0 188.369095 22.0 223.968994 676.0 247.0578 31.0 248.860992 25.0 274.847595 39.0 274.882111 127.0 286.899414 27.0 292.811798 121.0 292.8927 64.0 293.06311 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331335 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 132.0785 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:3201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331335 SCANS=9796 59.013199 74.0 71.013397 331.0 72.992599 13.0 73.029198 99.0 77.596901 11.0 82.812798 11.0 83.013603 55.0 85.029099 133.0 87.008598 24.0 89.0242 66.0 95.013702 23.0 96.959999 46.0 98.853897 13.0 99.008698 62.0 101.024399 408.0 113.024399 174.0 113.031601 14.0 117.424896 12.0 131.071396 96.0 143.035095 36.0 159.030197 88.0 161.045593 531.0 179.056396 21.0 205.090607 33.0 220.147903 33.0 221.154694 69.0 235.135406 13.0 236.105606 108.0 293.124908 999.0 293.176086 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331336 PEPMASS=363.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl hydrogen phthalate (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2104466_NEG:scan:6677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331336 SCANS=9797 50.528999 20.0 59.013401 23.0 64.099098 21.0 64.502701 19.0 70.943703 18.0 74.9618 21.0 82.015999 19.0 96.960098 26.0 103.964302 18.0 121.029602 302.0 134.037598 293.0 135.045105 37.0 143.626007 21.0 147.008896 41.0 153.128693 198.0 155.137894 24.0 155.144501 357.0 158.257706 19.0 158.978699 75.0 165.019501 26.0 180.036804 19.0 190.998001 18.0 209.279999 63.0 215.117996 40.0 233.191498 74.0 251.201599 21.0 261.186188 263.0 275.238007 28.0 295.119293 29.0 295.138 339.0 295.191589 99.0 295.228394 230.0 295.423187 21.0 301.218414 25.0 301.254791 35.0 301.606995 26.0 301.623291 33.0 305.176208 999.0 317.210907 36.0 319.170898 56.0 319.207703 107.0 319.228485 63.0 319.264099 71.0 345.24411 70.0 363.126099 242.0 363.161499 68.0 363.183289 28.0 363.197388 31.0 363.218201 176.0 363.254486 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331337 PEPMASS=598.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 429.2163 Da; putative annotation: N/A; putative formula: C25H27N5O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:5244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331337 SCANS=9798 69.561798 41.0 69.565804 42.0 71.012199 16.0 85.338402 11.0 93.033096 14.0 96.775803 14.0 96.781097 25.0 98.685402 13.0 109.027802 20.0 123.0438 693.0 123.050697 11.0 131.036194 106.0 132.044098 65.0 133.052094 67.0 134.059998 34.0 137.023193 21.0 138.030396 22.0 144.847702 12.0 148.038406 25.0 150.030899 33.0 151.026596 18.0 151.038895 622.0 151.048096 11.0 152.046097 42.0 163.0271 21.0 164.034103 232.0 284.092987 105.0 285.101013 182.0 286.107086 19.0 287.164612 20.0 322.956299 14.0 327.110199 25.0 399.739807 15.0 404.221588 40.0 417.0849 28.0 417.143097 999.0 417.200287 34.0 418.144196 19.0 422.236115 25.0 536.270081 69.0 554.274414 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331338 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 430.1834 Da; putative annotation: N/A; putative formula: C33H22N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331338 SCANS=9799 58.0051 98.0 59.013199 999.0 62.342899 48.0 69.033997 129.0 71.013298 991.0 72.992699 241.0 73.028999 240.0 81.033699 51.0 83.013496 105.0 85.029198 409.0 87.0084 75.0 89.024101 519.0 95.013802 73.0 97.029404 141.0 101.024399 732.0 103.040001 461.0 103.457802 53.0 108.0215 52.0 119.034897 339.0 123.043404 53.0 125.0243 603.0 143.0345 82.0 145.051102 89.0 151.076401 896.0 163.061096 810.0 221.886398 58.0 243.993698 57.0 247.082199 141.0 300.868896 50.0 307.103302 944.0 339.062714 59.0 424.220886 58.0 467.011688 56.0 519.299683 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331339 PEPMASS=354.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 175.0633 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331339 SCANS=9800 59.013199 462.0 71.013298 146.0 73.028999 43.0 83.013496 12.0 85.029198 46.0 89.024002 17.0 95.014099 11.0 97.029602 11.0 99.008598 29.0 101.0243 128.0 113.024399 93.0 143.035004 21.0 159.030106 42.0 161.045502 999.0 188.056396 243.0 294.098297 99.0 354.114899 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331340 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 314.173 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:11422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331340 SCANS=9801 59.013199 697.0 60.016701 13.0 71.013397 281.0 72.016701 13.0 72.992599 13.0 73.028999 289.0 73.031097 13.0 83.013496 20.0 85.029297 73.0 87.008499 44.0 87.0448 12.0 89.0242 552.0 90.027496 15.0 91.914001 14.0 99.008698 11.0 101.024399 999.0 102.027702 41.0 103.040001 410.0 104.043297 17.0 113.024498 87.0 115.040199 106.0 119.035103 234.0 125.024498 35.0 127.0401 40.0 131.035004 134.0 132.0383 11.0 143.035004 230.0 144.038696 15.0 145.050705 124.0 149.045807 11.0 161.0457 21.0 163.061203 876.0 164.064499 53.0 179.056107 26.0 205.071701 369.0 206.075104 32.0 265.093201 35.0 287.222595 94.0 288.226013 16.0 301.237793 12.0 311.222809 30.0 317.196899 23.0 323.222595 11.0 449.239014 108.0 450.240814 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331341 PEPMASS=396.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0795 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:4854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331341 SCANS=9802 59.012501 87.0 59.012901 149.0 59.013302 181.0 59.013802 129.0 59.014198 68.0 71.012299 230.0 71.012802 426.0 71.013397 595.0 71.014 497.0 71.014503 294.0 71.015099 110.0 72.990799 80.0 72.991402 311.0 72.991997 625.0 72.992599 942.0 72.993202 884.0 72.993797 553.0 72.9944 248.0 72.995003 69.0 85.027603 126.0 85.028397 248.0 85.029099 366.0 85.0298 339.0 85.030602 213.0 85.031303 97.0 89.023201 93.0 89.024002 152.0 89.024803 159.0 89.025597 101.0 101.023697 73.0 101.024696 86.0 101.025703 69.0 103.002403 84.0 103.003403 139.0 103.004402 142.0 103.005402 65.0 113.021599 156.0 113.022797 319.0 113.023903 487.0 113.025002 472.0 113.026199 301.0 113.027298 141.0 131.035706 64.0 193.028397 198.0 193.030899 517.0 193.033401 858.0 193.035995 999.0 193.038498 708.0 193.041107 383.0 193.043594 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331342 PEPMASS=743.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 564.2218 Da; putative annotation: (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside; putative formula: C28H36O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331342 SCANS=9803 59.012402 999.0 59.4389 173.0 64.5028 161.0 71.012199 640.0 74.192101 183.0 81.084999 216.0 84.985802 201.0 87.0075 198.0 89.022903 524.0 98.768402 207.0 98.774803 202.0 101.022903 746.0 113.023003 420.0 153.054703 638.0 173.823807 191.0 203.069702 237.0 216.075607 220.0 279.955902 211.0 285.825989 209.0 394.369904 219.0 404.146912 242.0 419.171814 825.0 440.835999 217.0 581.223999 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331343 PEPMASS=472.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 252.0601 Da; putative annotation: Phenyl glucuronide; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331343 SCANS=9804 50.187199 47.0 57.033401 50.0 59.012299 993.0 71.012398 240.0 78.957497 69.0 85.027901 371.0 87.074501 62.0 89.022697 358.0 91.110497 60.0 93.032898 280.0 100.038696 999.0 101.022697 682.0 107.811501 51.0 110.972397 59.0 113.022697 335.0 119.033203 404.0 123.281403 73.0 126.000298 66.0 129.605392 59.0 141.015594 76.0 141.689697 60.0 157.012604 53.0 207.911804 114.0 217.002197 127.0 225.923294 118.0 226.0121 85.0 227.139603 72.0 251.054901 683.0 275.292603 58.0 329.965698 73.0 347.915588 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331344 PEPMASS=431.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.0447 Da; putative annotation: N/A; putative formula: C10H15N2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331344 SCANS=9805 51.400299 14.0 57.034199 34.0 59.013699 176.0 71.013802 208.0 72.083504 16.0 72.992996 94.0 73.029297 35.0 75.008698 325.0 85.029404 353.0 87.008499 124.0 88.355698 16.0 89.024498 83.0 95.013802 80.0 99.008598 87.0 101.0242 30.0 102.181396 14.0 103.0037 127.0 112.016602 24.0 113.016197 33.0 113.024399 999.0 113.032501 27.0 115.0037 42.0 115.039497 15.0 116.011597 27.0 117.019096 38.0 129.019302 60.0 129.091797 34.0 131.034897 48.0 133.014206 23.0 145.050705 21.0 153.511795 16.0 157.014008 77.0 158.238998 16.0 175.024506 280.0 177.162094 17.0 181.541901 19.0 186.848602 20.0 193.0354 303.0 193.1604 21.0 219.139404 32.0 237.149902 52.0 255.160004 208.0 311.936798 20.0 387.202606 459.0 413.181305 40.0 431.068298 34.0 431.188385 873.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331345 PEPMASS=1239.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (delta mass: 620.222 Da; putative annotation: N/A; putative formula: C32H37N4O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3242:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331345 SCANS=9806 71.016602 11.0 89.025703 85.0 101.023399 91.0 113.025101 179.0 119.034103 208.0 123.045197 49.0 127.075798 44.0 143.031494 29.0 149.044998 21.0 153.054901 856.0 154.063507 26.0 161.046402 85.0 171.064407 42.0 179.056107 805.0 180.055496 22.0 285.096802 35.0 334.126099 11.0 351.134613 48.0 405.139191 14.0 439.161285 50.0 619.225525 999.0 620.225891 168.0 621.2276 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331346 PEPMASS=363.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 120.0429 Da; putative annotation: N/A; putative formula: C5H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331346 SCANS=9807 96.960602 78.0 110.025398 54.0 111.020699 25.0 116.929199 127.0 118.927696 18.0 119.035599 131.0 140.036102 59.0 153.031494 999.0 183.042297 105.0 243.063904 896.0 363.014099 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331347 PEPMASS=1108.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 342.4408 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331347 SCANS=9808 140.0103 15.0 152.994995 17.0 255.233505 39.0 259.242615 43.0 281.247711 129.0 282.252289 41.0 283.264893 301.0 303.231812 999.0 304.236115 16.0 327.231598 12.0 331.263794 20.0 417.23999 29.0 462.298187 15.0 480.311005 110.0 482.268494 10.0 715.574219 22.0 716.519775 11.0 716.582581 71.0 766.540527 635.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331348 PEPMASS=527.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 307.0824 Da; putative annotation: N/A; putative formula: C14H19N3O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331348 SCANS=9809 58.0298 136.0 59.013699 595.0 69.034698 83.0 71.013901 235.0 72.993202 180.0 73.029503 165.0 75.008797 274.0 78.959198 257.0 83.013901 175.0 85.029602 135.0 87.008904 298.0 88.757797 80.0 89.024696 409.0 96.960297 757.0 96.969704 94.0 97.029503 111.0 99.008904 179.0 99.380699 79.0 100.040604 974.0 101.024597 537.0 109.029404 88.0 112.040604 258.0 113.024696 163.0 116.928703 335.0 117.019302 79.0 117.929199 88.0 119.035202 584.0 125.024696 250.0 127.040497 86.0 128.035599 106.0 139.040298 152.0 142.051102 195.0 143.035294 169.0 166.0513 293.0 184.061905 255.0 202.072403 934.0 216.257507 288.0 220.084503 89.0 231.099701 79.0 237.394104 85.0 256.082886 914.0 288.108795 354.0 367.125885 80.0 459.162598 240.0 477.173401 94.0 485.00351 80.0 491.188385 999.0 495.837402 83.0 527.099976 109.0 527.168213 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331349 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 282.1831 Da; putative annotation: N/A; putative formula: C16H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331349 SCANS=9810 51.4678 149.0 54.2155 146.0 56.776699 139.0 59.013199 999.0 60.3624 128.0 64.598198 133.0 71.013199 630.0 73.028999 256.0 80.523003 143.0 82.489098 126.0 83.049797 253.0 85.029297 163.0 89.0242 816.0 93.664299 136.0 94.630501 160.0 101.0243 419.0 110.4711 148.0 113.024399 479.0 119.034798 186.0 121.029503 272.0 123.594902 145.0 128.973099 165.0 133.992294 169.0 135.044907 171.0 139.534607 164.0 169.014206 480.0 174.956604 168.0 193.934601 163.0 194.632996 147.0 205.086594 381.0 207.139603 219.0 209.118393 370.0 218.138397 142.0 235.134705 147.0 242.825302 159.0 268.365692 173.0 269.140015 217.0 281.176392 579.0 300.027802 224.0 300.997589 222.0 311.128906 744.0 313.144714 428.0 327.123596 458.0 331.155304 687.0 343.212585 227.0 371.475891 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331350 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 438.1378 Da; putative annotation: N/A; putative formula: C20H27N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331350 SCANS=9811 59.012901 867.0 71.013 688.0 74.245598 148.0 77.244102 130.0 78.958 205.0 85.028603 245.0 87.821701 139.0 89.018097 186.0 89.023201 975.0 94.655899 143.0 101.023598 389.0 102.893204 131.0 111.007301 179.0 113.023201 769.0 117.737602 140.0 128.033997 870.0 131.034103 823.0 131.070801 310.0 149.044601 349.0 191.055099 999.0 323.099396 820.0 455.143005 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331351 PEPMASS=641.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 462.1381 Da; putative annotation: N/A; putative formula: C20H30O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331351 SCANS=9812 50.664799 297.0 59.012699 870.0 71.013 539.0 89.023399 454.0 97.473999 321.0 101.023102 496.0 102.636597 304.0 105.620201 366.0 110.761299 315.0 113.023399 564.0 128.034195 999.0 161.044098 380.0 179.056595 292.0 185.929596 337.0 206.999802 303.0 258.408203 320.0 294.06781 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331352 PEPMASS=687.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 328.1307 Da; putative annotation: N/A; putative formula: C19H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:9806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331352 SCANS=9813 50.938499 80.0 53.373199 84.0 56.3619 93.0 59.013199 106.0 62.273602 79.0 65.244102 92.0 68.279503 91.0 78.438499 99.0 79.094597 89.0 83.049797 221.0 89.882202 124.0 94.426102 88.0 109.029404 162.0 111.841499 93.0 121.029404 193.0 133.813202 97.0 153.145996 106.0 169.014297 207.0 177.055298 610.0 178.058594 126.0 195.852997 94.0 205.087006 391.0 218.015594 115.0 237.112793 274.0 255.408493 122.0 283.046997 108.0 304.309906 132.0 327.123596 243.0 328.536987 108.0 354.34491 105.0 359.150085 999.0 360.153198 251.0 389.0625 119.0 429.23291 112.0 446.445312 130.0 452.264587 114.0 459.263489 114.0 554.653076 126.0 594.7099 117.0 656.418396 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331353 PEPMASS=1079.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleuropein (delta mass: 540.1945 Da; putative annotation: N/A; putative formula: C37H32S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_RA3_01_8465:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331353 SCANS=9814 89.024498 25.0 95.049896 48.0 99.043098 12.0 101.024101 84.0 111.008904 103.0 113.024696 72.0 119.035698 81.0 121.028503 38.0 121.065804 11.0 127.039803 72.0 139.003799 127.0 139.039505 174.0 143.0354 19.0 147.044495 46.0 149.023697 360.0 150.026398 27.0 153.055496 41.0 161.043198 22.0 163.043304 12.0 165.052902 44.0 171.028198 18.0 179.056305 139.0 181.050903 20.0 191.035095 42.0 195.066101 17.0 197.082397 12.0 209.043793 30.0 223.062103 219.0 241.072296 27.0 269.046906 10.0 275.058502 110.0 275.092194 548.0 276.096405 46.0 307.083405 502.0 308.087311 53.0 327.089111 47.0 333.090912 13.0 345.098511 99.0 346.106812 10.0 359.114685 21.0 371.101593 27.0 377.125488 570.0 378.127991 63.0 403.122406 102.0 437.143311 11.0 469.137512 15.0 507.155212 12.0 539.178528 999.0 540.18158 165.0 541.187317 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331354 PEPMASS=1539.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0Ë›,Ä…?.0?,?.0Ä…?,Ë›?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 1042.4397 Da; putative annotation: N/A; putative formula: C50H62N10O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8494:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331354 SCANS=9815 71.014801 11.0 94.028999 16.0 101.021797 13.0 122.025497 11.0 166.062698 19.0 169.080795 31.0 170.082794 15.0 174.049896 31.0 179.055603 19.0 183.475998 11.0 221.106903 12.0 243.154099 11.0 261.260193 21.0 264.833008 11.0 265.099609 999.0 265.178894 13.0 266.100098 92.0 272.324493 13.0 307.15451 13.0 317.129608 330.0 318.134186 20.0 335.140686 35.0 460.281403 21.0 497.194885 779.0 498.197296 166.0 499.206604 32.0 543.200684 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331355 PEPMASS=363.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methyluric acid (delta mass: 182.0447 Da; putative annotation: N/A; putative formula: C7H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331355 SCANS=9816 61.987499 33.0 61.987701 67.0 61.9879 103.0 61.988201 103.0 61.9884 65.0 66.9478 36.0 66.948097 46.0 66.948303 35.0 79.9571 47.0 79.957497 52.0 79.957802 35.0 80.9646 36.0 80.964996 58.0 80.965302 62.0 80.965698 42.0 110.033997 34.0 110.034599 116.0 110.035103 254.0 110.035599 403.0 110.036201 428.0 110.036697 284.0 110.0373 143.0 110.037804 38.0 123.005798 44.0 123.0065 96.0 123.007103 153.0 123.007797 162.0 123.0084 108.0 123.009102 54.0 138.030502 40.0 138.031296 43.0 156.039902 34.0 156.040802 57.0 156.041794 71.0 156.042694 54.0 156.043594 31.0 166.010803 47.0 166.011795 103.0 166.012802 163.0 166.013794 172.0 166.014893 114.0 166.0159 58.0 181.033005 92.0 181.034195 322.0 181.035294 652.0 181.036499 999.0 181.037598 980.0 181.038803 627.0 181.039993 298.0 181.041107 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331356 PEPMASS=247.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331356 SCANS=9817 54.399601 76.0 59.013699 999.0 63.107601 74.0 70.620399 77.0 71.013802 438.0 72.9161 79.0 73.9021 80.0 84.008797 107.0 85.029297 84.0 89.024399 802.0 101.024399 109.0 109.426201 88.0 118.049797 109.0 127.040001 149.0 142.983795 147.0 154.984299 116.0 168.999405 218.0 179.054092 226.0 229.020706 223.0 247.031906 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331357 PEPMASS=746.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 405.1699 Da; putative annotation: N/A; putative formula: C24H27N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331357 SCANS=9818 59.011002 10.0 61.9851 101.0 71.009499 14.0 73.028603 34.0 83.013901 10.0 89.023102 39.0 97.028099 41.0 101.020599 122.0 102.027397 14.0 103.026398 10.0 115.034401 14.0 119.035896 10.0 125.0233 10.0 143.033905 108.0 144.037399 49.0 145.039307 10.0 160.552704 14.0 161.044495 999.0 162.0448 424.0 163.046402 227.0 164.051102 45.0 179.054993 372.0 180.056793 116.0 181.057693 64.0 182.067001 10.0 263.074585 108.0 264.080811 83.0 265.084412 30.0 266.089813 10.0 281.091187 47.0 282.091095 37.0 283.088104 17.0 323.093994 10.0 324.107788 10.0 341.104614 388.0 342.109802 319.0 343.11911 166.0 344.119507 96.0 401.129089 10.0 402.128906 17.0 403.135712 14.0 404.098511 51.0 608.193726 10.0 626.237183 10.0 684.249573 17.0 686.24353 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331358 PEPMASS=520.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 341.2562 Da; putative annotation: N/A; putative formula: C19H35NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:13240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331358 SCANS=9819 50.087799 109.0 53.668701 109.0 53.921799 101.0 54.562 107.0 55.858601 103.0 58.6022 118.0 59.013199 999.0 59.0144 186.0 60.815701 98.0 62.401402 114.0 63.990601 109.0 65.219704 124.0 68.839897 120.0 71.013298 610.0 78.6101 125.0 83.817596 121.0 85.029099 196.0 89.024101 881.0 91.912399 165.0 91.914803 258.0 100.219498 123.0 101.0243 347.0 103.458298 136.0 112.985603 707.0 113.024498 361.0 119.035004 376.0 133.755798 133.0 159.382797 141.0 183.138794 357.0 184.883408 136.0 225.222305 485.0 296.258698 857.0 311.2229 365.0 340.249786 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331359 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 386.136 Da; putative annotation: N/A; putative formula: C13H26N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331359 SCANS=9820 52.0811 118.0 57.026001 107.0 58.281898 124.0 59.0131 591.0 61.364101 122.0 63.1759 120.0 66.309898 127.0 68.356003 119.0 71.013298 404.0 71.933197 137.0 72.156303 150.0 75.048599 130.0 75.1493 144.0 76.8983 150.0 83.049797 273.0 88.875702 121.0 89.024101 999.0 91.913498 270.0 104.103302 169.0 109.029503 391.0 110.881599 131.0 121.029503 463.0 131.035004 253.0 149.045197 156.0 150.571198 144.0 167.034805 233.0 172.586304 143.0 174.812393 139.0 179.071198 182.0 205.050995 220.0 205.086807 397.0 219.1026 454.0 231.066193 453.0 240.198395 146.0 240.212601 135.0 259.488586 148.0 263.092407 246.0 304.857788 142.0 341.140015 691.0 385.128601 656.0 456.535187 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331360 PEPMASS=212.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid (delta mass: 44.993 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331360 SCANS=9821 54.156399 29.0 57.812099 28.0 58.477501 33.0 64.948997 34.0 105.566399 33.0 108.020798 323.0 123.044197 442.0 124.047401 55.0 152.010696 999.0 153.014206 225.0 154.014801 40.0 159.481995 34.0 167.0345 220.0 168.037506 51.0 168.149902 33.0 196.001602 50.0 211.024506 610.0 212.027893 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331361 PEPMASS=620.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 459.8615 Da; putative annotation: N/A; putative formula: C6H9O14P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331361 SCANS=9822 57.0341 21.0 59.013302 214.0 71.013496 643.0 73.029198 216.0 73.387497 11.0 83.013603 42.0 83.319801 12.0 84.5709 12.0 84.587402 12.0 85.029404 180.0 87.008499 42.0 89.0243 74.0 95.013702 31.0 97.029297 26.0 99.008698 145.0 101.0243 647.0 103.028603 13.0 113.024399 419.0 114.028 15.0 116.906898 24.0 118.903999 160.0 120.9011 147.0 122.898003 19.0 125.0242 29.0 130.173798 13.0 143.034897 106.0 159.0298 199.0 161.008408 13.0 161.045502 999.0 162.048294 15.0 163.049805 23.0 165.092804 12.0 189.040207 212.0 205.123093 18.0 265.144714 26.0 267.123688 106.0 299.145508 12.0 301.540985 11.0 305.39621 12.0 306.955292 14.0 308.951508 79.0 309.13501 68.0 310.949005 78.0 311.114197 85.0 311.149811 76.0 312.946014 16.0 313.110291 18.0 313.128906 45.0 313.165192 44.0 393.066101 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331362 PEPMASS=388.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Arg (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:1_b1t1_blank:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331362 SCANS=9823 55.7141 21.0 57.668301 23.0 91.327599 27.0 99.264099 24.0 112.0634 23.0 131.081696 271.0 142.097595 369.0 173.1035 200.0 192.990707 31.0 217.134903 118.0 232.301804 38.0 234.161102 65.0 258.202209 30.0 259.15799 31.0 260.141998 37.0 278.151398 803.0 302.674805 26.0 303.14679 72.0 320.172913 999.0 334.180786 28.0 344.214203 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331363 PEPMASS=389.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PyroGlu-Val (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331363 SCANS=9824 50.357101 16.0 71.012398 37.0 73.028 17.0 82.028397 82.0 90.023003 15.0 91.798599 23.0 101.022697 39.0 102.256104 20.0 112.039101 33.0 116.070396 335.0 121.5056 18.0 121.6987 18.0 127.086304 62.0 128.034195 33.0 130.086105 57.0 132.540497 15.0 133.776306 15.0 140.381607 15.0 155.083206 19.0 160.2789 15.0 168.645203 14.0 182.044907 46.0 183.113007 716.0 183.129395 31.0 183.148804 59.0 227.103394 999.0 227.138794 546.0 269.115692 27.0 299.125214 78.0 299.161407 48.0 300.276001 17.0 313.065491 18.0 389.157715 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331364 PEPMASS=322.839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 147.8145 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331364 SCANS=9825 57.032902 37.0 58.036598 11.0 59.012402 250.0 60.015701 44.0 71.012398 77.0 72.015602 24.0 72.9916 19.0 73.027901 13.0 74.962898 14.0 75.007202 123.0 76.010399 14.0 85.027901 418.0 86.031197 138.0 87.007004 46.0 88.011002 12.0 89.022903 38.0 95.012199 155.0 96.015297 76.0 99.007103 156.0 100.0103 57.0 103.001801 79.0 104.0056 24.0 110.939201 454.0 111.942802 91.0 112.936203 127.0 113.022697 999.0 114.026001 458.0 115.001999 33.0 117.017502 71.0 118.021202 23.0 129.017593 46.0 130.021103 32.0 157.012405 19.0 158.015701 13.0 175.022995 288.0 176.026199 161.0 269.960388 10.0 286.9711 181.0 287.974396 191.0 288.968811 10.0 322.947998 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331365 PEPMASS=322.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 147.1316 Da; putative annotation: N/A; putative formula: C2H13N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:6317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331365 SCANS=9826 54.616901 12.0 57.0331 49.0 59.012402 239.0 61.051701 11.0 71.012398 91.0 73.028198 15.0 75.007202 248.0 76.010696 25.0 78.958397 19.0 85.027901 409.0 86.031502 41.0 87.007401 65.0 89.022903 30.0 95.012299 137.0 96.710899 16.0 96.958298 13.0 99.007103 110.0 100.9021 15.0 103.002098 46.0 106.288597 13.0 110.916496 14.0 110.939201 369.0 110.974197 23.0 111.006699 18.0 113.022697 999.0 114.026199 33.0 115.002296 42.0 116.970901 19.0 117.017799 55.0 124.005699 21.0 129.017807 43.0 141.015701 25.0 155.060394 18.0 157.012207 44.0 158.016006 16.0 158.081207 16.0 175.022995 278.0 187.005997 35.0 215.116302 12.0 240.087097 12.0 240.122498 33.0 241.071793 13.0 243.879501 44.0 261.889191 102.0 280.127502 20.0 286.971008 224.0 303.845215 45.0 321.854095 17.0 322.119293 58.0 322.158203 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331366 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10RZM_BESC-133-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run380:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331366 SCANS=9827 66.2491 25.0 67.183098 21.0 71.013901 68.0 89.024399 232.0 92.362701 19.0 93.120399 25.0 100.711197 26.0 101.024498 193.0 113.024498 139.0 119.035004 133.0 120.671097 26.0 121.029503 33.0 123.045303 113.0 125.024597 32.0 128.256699 22.0 131.035095 45.0 138.659302 22.0 140.605698 25.0 143.035095 70.0 145.140793 20.0 161.045593 159.0 174.956207 227.0 179.056198 719.0 202.078796 999.0 202.096405 65.0 202.101105 101.0 202.107498 50.0 202.823303 22.0 221.066803 168.0 242.943497 152.0 261.625885 23.0 285.098114 33.0 310.930908 75.0 323.098389 299.0 341.1091 200.0 447.150696 848.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331367 PEPMASS=577.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 398.1434 Da; putative annotation: N/A; putative formula: C22H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331367 SCANS=9828 55.429501 40.0 58.816399 38.0 59.014 651.0 64.135399 48.0 71.014099 241.0 72.154404 38.0 73.0298 57.0 85.029404 72.0 87.009399 83.0 89.0243 363.0 101.024597 285.0 113.025101 171.0 119.035103 85.0 143.035706 60.0 179.056 183.0 221.066406 111.0 253.094894 116.0 383.116699 49.0 397.137909 127.0 414.313812 45.0 415.144897 282.0 431.564789 47.0 482.907104 43.0 577.200378 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331368 PEPMASS=607.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.3232 Da; putative annotation: N/A; putative formula: C27H44O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_4:scan:3049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331368 SCANS=9829 57.033501 18.0 59.012699 90.0 67.481796 27.0 68.994499 19.0 71.012703 88.0 72.991997 18.0 75.007599 175.0 85.028297 332.0 86.031898 13.0 87.007698 60.0 89.022903 44.0 91.250198 11.0 95.012703 116.0 99.001198 12.0 99.007698 158.0 101.023201 12.0 103.002602 75.0 107.826103 13.0 112.984703 77.0 113.000397 19.0 113.023201 977.0 114.026497 27.0 115.002701 49.0 117.017998 94.0 122.036301 54.0 129.018295 56.0 132.165207 11.0 135.044098 189.0 139.002701 24.0 151.844299 12.0 157.012695 48.0 175.023605 385.0 175.040894 17.0 179.394608 11.0 181.237595 12.0 216.972107 13.0 264.99469 12.0 295.262787 34.0 317.93399 12.0 413.306091 33.0 430.306091 31.0 431.315491 999.0 432.319214 153.0 463.11499 11.0 471.009796 12.0 545.346985 50.0 547.679504 14.0 589.338989 31.0 606.374512 11.0 607.348083 948.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331369 PEPMASS=529.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 203.9552 Da; putative annotation: N/A; putative formula: C6H4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AM:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331369 SCANS=9830 61.9869 16.0 96.959198 46.0 112.9851 31.0 183.0112 12.0 325.184113 999.0 326.18689 122.0 529.30542 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331370 PEPMASS=437.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 217.0974 Da; putative annotation: N/A; putative formula: C8H16N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331370 SCANS=9831 58.0289 127.0 59.012798 520.0 71.012802 245.0 72.992104 324.0 73.028503 112.0 80.964104 140.0 83.012802 98.0 85.028503 195.0 87.007797 360.0 89.023399 247.0 96.959099 869.0 96.968803 95.0 97.028397 84.0 99.007797 168.0 99.044403 92.0 100.039398 999.0 101.023499 471.0 111.007896 83.0 112.039497 568.0 113.023697 280.0 115.9198 87.0 116.927696 173.0 119.033997 209.0 122.059998 89.0 123.044296 90.0 124.039703 101.0 125.023598 108.0 126.054901 85.0 128.0345 207.0 129.018494 95.0 135.044296 97.0 136.039597 162.0 136.075699 87.0 140.034698 91.0 142.050201 98.0 154.050201 162.0 173.096695 88.0 174.092407 82.0 193.0979 88.0 201.127808 125.0 202.072098 353.0 209.913498 118.0 234.098495 204.0 245.117996 85.0 393.087006 91.0 436.095703 195.0 436.130096 109.0 437.075287 221.0 437.114685 363.0 437.179901 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331371 PEPMASS=417.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 256.2039 Da; putative annotation: N/A; putative formula: C15H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331371 SCANS=9832 58.005299 12.0 59.013199 64.0 71.013397 237.0 72.992699 11.0 73.029099 51.0 83.013496 22.0 85.029198 93.0 89.0242 131.0 95.013603 19.0 99.008797 37.0 101.024399 224.0 113.024399 128.0 119.034897 71.0 125.0243 13.0 135.0448 31.0 137.0242 10.0 143.035294 28.0 159.029907 36.0 161.025696 25.0 161.045593 242.0 179.056 35.0 227.0354 12.0 255.029694 16.0 255.197403 16.0 281.066895 27.0 284.032715 35.0 285.040588 57.0 357.15451 15.0 417.076996 151.0 417.126587 51.0 417.249603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331372 PEPMASS=871.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 294.1312 Da; putative annotation: N/A; putative formula: C12H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331372 SCANS=9833 287.05481 12.0 289.069885 22.0 407.075897 92.0 425.08609 131.0 451.101715 27.0 577.133179 999.0 578.135986 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331373 PEPMASS=915.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 338.1015 Da; putative annotation: N/A; putative formula: C17H14N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331373 SCANS=9834 289.071106 30.0 407.076691 163.0 408.079987 15.0 425.087402 161.0 426.0896 12.0 451.10379 32.0 577.135071 999.0 578.138977 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331374 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301335_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_1_Neg:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331374 SCANS=9835 57.0336 145.0 59.012798 999.0 71.012802 477.0 72.991798 135.0 73.028297 208.0 75.008102 124.0 80.963997 260.0 85.028503 128.0 86.023697 119.0 87.007698 198.0 89.023499 642.0 96.044197 167.0 98.023598 117.0 101.023598 710.0 108.044502 147.0 109.040001 130.0 110.023804 129.0 112.039497 187.0 113.0233 387.0 119.033997 131.0 121.028099 163.0 121.064903 212.0 122.060097 350.0 123.043999 116.0 124.039299 238.0 124.0756 121.0 136.039307 123.0 137.024002 127.0 137.070496 150.0 138.055206 167.0 148.076004 217.0 150.055405 189.0 151.0504 124.0 152.070496 152.0 164.070694 142.0 165.066498 383.0 165.089401 133.0 165.102493 128.0 166.050201 244.0 166.085297 123.0 191.047607 131.0 191.084793 254.0 207.025696 119.0 209.057007 181.0 209.095703 440.0 209.129395 270.0 221.384796 294.0 253.044693 170.0 253.084702 595.0 253.118896 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331375 PEPMASS=802.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 296.1562 Da; putative annotation: N/A; putative formula: C15H24N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3045:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331375 SCANS=9836 85.029099 262.0 97.066101 85.0 98.545502 29.0 128.705994 36.0 154.087402 27.0 165.053207 15.0 181.069305 35.0 197.080307 999.0 201.088501 38.0 210.109894 309.0 211.112595 18.0 215.119995 22.0 230.940506 19.0 231.136002 23.0 237.096298 19.0 248.282196 13.0 250.151596 18.0 255.117096 43.0 277.135406 45.0 290.170105 119.0 295.153687 235.0 488.258392 31.0 506.279297 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331376 PEPMASS=611.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one (delta mass: 290.1101 Da; putative annotation: N/A; putative formula: C15H20N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3055:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331376 SCANS=9837 107.049301 41.0 117.512497 11.0 137.060898 308.0 151.040802 86.0 153.053894 64.0 155.062805 30.0 168.044205 75.0 247.094498 21.0 256.074005 36.0 289.108307 148.0 321.134003 999.0 322.201202 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331377 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331377 SCANS=9838 50.018299 12.0 55.908901 13.0 58.656399 14.0 59.0135 61.0 71.013802 155.0 73.029602 79.0 83.013603 21.0 85.029297 28.0 87.008698 21.0 89.0243 228.0 95.013603 18.0 95.678703 13.0 97.029503 77.0 99.4673 14.0 101.0243 237.0 112.157898 14.0 113.016296 15.0 113.024399 560.0 115.039597 24.0 119.034897 92.0 125.024002 16.0 131.0354 20.0 143.034805 134.0 161.035095 16.0 161.045502 999.0 179.056 369.0 203.909897 15.0 221.066193 67.0 238.562698 17.0 281.0867 14.0 281.28891 15.0 323.097198 90.0 341.109894 107.0 383.119507 400.0 417.430786 19.0 425.129791 240.0 429.747894 16.0 443.138885 71.0 503.161713 247.0 529.960876 18.0 539.138977 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331378 PEPMASS=743.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 568.2881 Da; putative annotation: N/A; putative formula: C42H36N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331378 SCANS=9839 59.0135 56.0 59.340302 21.0 63.9631 23.0 64.397202 22.0 71.013802 47.0 75.008499 61.0 85.029404 98.0 103.0037 42.0 105.625298 27.0 113.024399 626.0 116.703598 25.0 131.0345 36.0 132.542297 26.0 153.962097 26.0 163.077301 26.0 175.024704 264.0 185.021606 24.0 191.108002 31.0 193.035294 421.0 199.007706 34.0 201.005905 39.0 201.022598 218.0 221.1185 162.0 241.408401 26.0 251.739899 29.0 254.983902 25.0 258.365601 24.0 307.42749 25.0 342.497986 30.0 345.155304 999.0 379.696106 26.0 397.148407 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331379 PEPMASS=248.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 43.9974 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:6636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331379 SCANS=9840 159.037994 204.0 160.051895 128.0 188.042999 999.0 189.047104 940.0 189.059692 56.0 192.342194 56.0 202.056198 115.0 203.0625 231.0 204.072296 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331380 PEPMASS=248.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 81.953 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_24:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331380 SCANS=9841 79.954697 21.0 80.962402 99.0 80.968399 20.0 81.950401 22.0 96.957397 56.0 98.9533 56.0 98.9617 17.0 108.020599 56.0 109.023201 19.0 112.984398 26.0 123.043999 126.0 124.047302 43.0 125.022202 10.0 149.022797 12.0 152.010406 150.0 153.013794 94.0 154.014999 26.0 154.972794 31.0 166.990204 12.0 167.033997 999.0 167.068298 16.0 168.037292 605.0 169.038803 185.0 204.005707 14.0 204.998993 13.0 228.987701 15.0 247.994202 87.0 249.009995 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331381 PEPMASS=411.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 250.1417 Da; putative annotation: N/A; putative formula: C11H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:4220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331381 SCANS=9842 55.018002 19.0 59.012798 114.0 71.012802 318.0 73.028503 149.0 83.012703 55.0 85.028397 145.0 89.0233 67.0 96.959099 25.0 97.028503 15.0 99.007599 67.0 101.023399 447.0 111.007698 16.0 113.0233 223.0 125.023598 18.0 129.018402 22.0 131.033905 13.0 143.033997 33.0 159.0289 69.0 161.044601 343.0 169.013504 21.0 231.029099 12.0 241.001907 67.0 279.144714 999.0 303.505493 12.0 394.197906 17.0 411.023193 28.0 411.186615 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331382 PEPMASS=350.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 157.0523 Da; putative annotation: N/A; putative formula: C10H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331382 SCANS=9843 55.468201 19.0 59.013599 55.0 71.013702 60.0 71.189499 22.0 72.992996 136.0 85.029404 130.0 86.032997 34.0 88.561501 25.0 89.024498 46.0 90.020897 27.0 101.0243 48.0 103.003502 87.0 113.024399 427.0 130.066101 379.0 131.034805 62.0 133.014603 29.0 136.390396 25.0 160.929901 27.0 174.056198 74.0 175.024902 61.0 191.941605 29.0 193.017395 56.0 193.0354 999.0 350.185303 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331383 PEPMASS=745.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 404.1079 Da; putative annotation: N/A; putative formula: C26H17N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC134:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331383 SCANS=9844 52.8078 102.0 55.293098 124.0 59.012402 238.0 65.357201 123.0 71.012398 296.0 73.028198 652.0 89.023003 529.0 91.906303 142.0 101.023003 999.0 119.033997 243.0 124.898804 118.0 143.033493 189.0 155.069794 128.0 161.045105 807.0 179.054993 280.0 221.067398 318.0 341.110596 213.0 385.137085 167.0 421.742004 143.0 427.147186 583.0 487.171295 173.0 589.198181 277.0 603.183289 143.0 700.237183 155.0 745.21759 917.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331384 PEPMASS=917.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 480.3077 Da; putative annotation: N/A; putative formula: C31H46P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331384 SCANS=9845 93.032898 14.0 98.023201 10.0 107.048599 82.0 111.054802 13.0 112.026299 17.0 127.049896 45.0 133.028107 19.0 140.021301 161.0 155.044907 640.0 161.034393 32.0 169.039505 15.0 174.042099 10.0 192.065903 34.0 245.092606 68.0 263.104004 18.0 275.115295 24.0 301.094086 16.0 329.089111 36.0 437.146606 999.0 438.1492 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331385 PEPMASS=467.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331385 SCANS=9846 71.013802 23.0 83.050201 78.0 85.029404 11.0 93.034599 14.0 101.024399 29.0 109.029503 39.0 111.045197 229.0 113.024498 38.0 121.029503 115.0 122.032898 36.0 123.034203 12.0 123.045197 344.0 137.024399 138.0 155.035004 342.0 159.029907 11.0 161.045502 246.0 273.098114 34.0 285.097992 83.0 317.087799 102.0 423.129395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331386 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 180.0721 Da; putative annotation: N/A; putative formula: C9H12N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331386 SCANS=9847 134.036194 160.0 148.750702 11.0 149.059494 50.0 173.533295 36.0 173.552307 28.0 178.025696 48.0 193.049393 999.0 193.067596 18.0 193.0802 11.0 194.052704 49.0 207.065002 11.0 211.059998 306.0 253.070694 58.0 327.102112 21.0 328.1539 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331387 PEPMASS=548.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 399.1527 Da; putative annotation: N/A; putative formula: C16H13N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E6:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331387 SCANS=9848 53.182098 79.0 59.0131 440.0 59.111401 75.0 63.2024 111.0 71.013397 574.0 89.0242 999.0 97.029701 118.0 101.0243 178.0 113.024399 215.0 113.7995 106.0 123.419098 101.0 125.024803 456.0 131.035095 274.0 144.464996 109.0 149.045898 164.0 193.087799 124.0 196.075302 137.0 211.098297 573.0 258.560791 100.0 265.781586 100.0 293.088898 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331388 PEPMASS=475.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 132.136 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331388 SCANS=9849 120.710197 34.0 129.623306 40.0 130.230804 37.0 131.442703 94.0 131.454895 84.0 131.472 109.0 131.482101 137.0 131.487305 65.0 131.491699 88.0 131.497803 149.0 131.503601 77.0 131.509201 86.0 131.514603 50.0 131.545303 50.0 131.580597 40.0 133.113693 34.0 149.7901 39.0 155.224503 37.0 168.455505 37.0 176.522598 39.0 192.201904 37.0 196.6922 36.0 198.710907 40.0 217.649994 34.0 225.524399 55.0 237.409103 38.0 242.402603 36.0 257.140106 41.0 280.328186 44.0 299.201202 999.0 300.203705 58.0 343.190796 344.0 358.09259 37.0 457.315796 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331389 PEPMASS=167.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 42.0212 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:R1_neg_2:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331389 SCANS=9850 50.002701 12.0 51.263401 14.0 65.997498 14.0 67.029099 25.0 68.0131 453.0 80.6763 12.0 81.815102 12.0 82.0289 21.0 93.008797 16.0 95.048698 19.0 95.999802 13.0 96.044403 13.0 97.039597 13.0 100.773003 12.0 109.039703 72.0 117.622002 13.0 121.028503 62.0 121.838501 14.0 123.044601 37.0 123.055099 21.0 123.080597 19.0 124.050301 16.0 125.024101 18.0 125.027 14.0 125.034698 673.0 125.045197 23.0 125.0597 14.0 136.014008 90.0 138.929001 55.0 139.061905 21.0 140.960495 14.0 149.023499 23.0 149.060303 14.0 152.0103 14.0 152.047501 16.0 166.995804 28.0 167.034393 55.0 167.057007 999.0 167.069901 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331390 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 146.0575 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A1:scan:58 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331390 SCANS=9851 55.0182 34.0 57.033798 79.0 59.0131 181.0 67.6959 33.0 69.033997 47.0 71.013298 204.0 72.9925 227.0 73.029099 182.0 75.008102 139.0 83.013397 47.0 85.029198 218.0 87.008202 83.0 87.044899 63.0 88.119202 33.0 88.987801 77.0 89.024101 132.0 95.013298 46.0 96.9599 999.0 97.029297 79.0 98.955803 249.0 98.9617 41.0 101.0242 152.0 103.003098 44.0 105.018997 33.0 111.008797 122.0 113.024399 370.0 115.004204 51.0 115.040199 97.0 119.034798 51.0 129.019302 102.0 131.034897 345.0 139.124298 30.0 141.019608 37.0 143.034103 36.0 157.013596 51.0 159.029999 163.0 159.044403 40.0 161.046005 36.0 175.024597 250.0 195.050903 37.0 216.909195 181.0 218.904694 298.0 219.051407 44.0 226.053101 32.0 257.437286 33.0 279.071014 47.0 283.822815 32.0 293.699005 36.0 321.084106 38.0 339.093811 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331391 PEPMASS=865.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347584-02!5-chloro-2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 444.1669 Da; putative annotation: N/A; putative formula: C20H33N2O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331391 SCANS=9852 203.070801 12.0 211.053299 21.0 237.031693 17.0 239.047699 447.0 421.178711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331392 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-Benzoylsucrose (delta mass: 122.0363 Da; putative annotation: N/A; putative formula: CH7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331392 SCANS=9853 55.628601 20.0 59.0131 65.0 65.848099 22.0 67.023201 21.0 71.013298 168.0 73.927299 23.0 79.917801 22.0 83.373299 25.0 85.029099 39.0 87.008904 34.0 89.024101 171.0 89.836601 26.0 93.033997 27.0 95.013397 24.0 101.0242 133.0 113.024399 66.0 119.034897 81.0 121.029503 999.0 125.024696 46.0 161.046005 48.0 179.055603 71.0 208.957794 23.0 221.066803 59.0 243.067703 31.0 249.1996 28.0 281.06369 36.0 283.085205 26.0 288.686493 34.0 323.098785 183.0 391.053497 26.0 445.134094 115.0 531.983704 27.0 557.629578 29.0 567.171875 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331393 PEPMASS=417.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 76.0167 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:3887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331393 SCANS=9854 50.7262 11.0 52.4431 11.0 59.013302 102.0 64.426003 12.0 71.013496 238.0 72.992798 133.0 75.008499 879.0 83.013802 13.0 85.029297 60.0 87.008904 37.0 89.0243 402.0 89.029701 26.0 89.338097 13.0 92.050301 28.0 95.013901 45.0 101.024498 82.0 112.372101 13.0 113.024597 604.0 119.035103 36.0 131.035294 47.0 143.035294 74.0 161.0457 629.0 179.056305 999.0 218.432098 17.0 233.067398 17.0 262.189789 13.0 274.241394 13.0 277.474487 13.0 296.855103 13.0 341.108185 87.0 417.124207 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331394 PEPMASS=637.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 292.0928 Da; putative annotation: N/A; putative formula: C11H22N2OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331394 SCANS=9855 52.470501 39.0 54.975399 43.0 55.7104 41.0 56.555099 40.0 57.033901 99.0 57.3666 44.0 58.173 56.0 59.013199 72.0 69.7341 55.0 81.9702 49.0 82.475197 51.0 91.912498 67.0 91.914902 72.0 93.095703 56.0 103.598503 49.0 104.633598 59.0 112.985603 233.0 121.029297 349.0 151.1418 63.0 159.249496 66.0 165.055405 999.0 166.059006 110.0 179.070999 423.0 197.281998 57.0 198.144608 51.0 221.803497 62.0 223.899094 56.0 231.935104 54.0 327.123993 94.0 345.133911 603.0 346.13739 126.0 403.994812 61.0 427.651215 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331395 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 356.1463 Da; putative annotation: N/A; putative formula: C14H26N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331395 SCANS=9856 57.0345 18.0 59.0112 41.0 59.013901 645.0 63.3559 19.0 68.995697 88.0 69.034599 20.0 71.013901 307.0 73.029503 75.0 83.0504 30.0 85.029602 123.0 85.342796 21.0 87.008698 49.0 89.024399 140.0 91.460403 133.0 97.029701 45.0 99.045303 23.0 100.064796 20.0 101.024498 176.0 109.029503 30.0 111.045303 21.0 112.985802 37.0 113.024498 87.0 119.034798 54.0 121.102097 38.0 125.024597 30.0 131.035004 27.0 143.035004 47.0 161.046005 90.0 163.060898 220.0 163.113297 46.0 165.092102 999.0 165.106201 50.0 166.044693 23.0 179.056305 59.0 179.108002 92.0 186.061798 24.0 207.1035 140.0 207.138794 60.0 267.108795 87.0 307.106812 33.0 325.113586 167.0 519.242371 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331396 PEPMASS=273.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:5631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331396 SCANS=9857 51.9006 107.0 53.9813 99.0 57.273201 111.0 63.391201 86.0 63.943501 84.0 65.662399 105.0 66.625099 100.0 70.585602 97.0 73.0289 516.0 79.178596 126.0 91.913696 230.0 93.034401 305.0 99.008598 318.0 108.290497 97.0 111.044998 208.0 117.019203 707.0 131.514694 117.0 136.8423 132.0 137.024506 283.0 143.035797 134.0 155.035202 197.0 173.045197 999.0 189.176407 153.0 191.180405 114.0 194.896896 115.0 205.766006 119.0 222.936493 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331397 PEPMASS=354.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.0483 Da; putative annotation: N/A; putative formula: C6H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-1-442-3a-S_IR02__104:scan:5000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331397 SCANS=9858 50.346298 132.0 55.965698 133.0 59.012299 229.0 71.012398 509.0 72.412498 173.0 73.493202 186.0 75.091499 150.0 84.007698 946.0 87.735199 183.0 89.022797 999.0 89.9217 155.0 101.023003 567.0 113.0233 291.0 119.033798 400.0 131.033707 210.0 143.0345 234.0 149.043793 500.0 179.054993 864.0 225.662994 215.0 269.087402 513.0 297.519989 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331398 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 130.1968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_3HRS_D_LIPID_101_NEG_19Apr16_Legolas_HSS-T3_A925:scan:4165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331398 SCANS=9859 83.012497 172.0 87.158501 111.0 109.349098 159.0 111.116699 136.0 123.170898 295.0 125.037598 465.0 153.154007 218.0 155.165405 720.0 167.154297 238.0 197.221603 242.0 198.188202 268.0 211.267197 630.0 227.233795 219.0 255.407806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331399 PEPMASS=631.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 304.1791 Da; putative annotation: N/A; putative formula: C10H24N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331399 SCANS=9860 57.033199 64.0 93.033203 21.0 99.0439 677.0 100.047302 17.0 109.028397 112.0 111.0439 31.0 121.028297 211.0 122.0317 13.0 124.0755 23.0 134.096497 78.0 147.044006 23.0 149.059296 10.0 163.039001 37.0 163.075607 127.0 205.086594 584.0 206.0905 37.0 217.087097 16.0 221.081894 62.0 233.081894 43.0 259.181793 148.0 260.185394 11.0 291.172211 37.0 309.113586 16.0 327.123993 999.0 328.126587 74.0 329.130096 17.0 339.12439 54.0 361.215088 13.0 467.25351 29.0 483.248413 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331400 PEPMASS=723.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 396.071 Da; putative annotation: N/A; putative formula: C19H24OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:10657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331400 SCANS=9861 57.191101 17.0 59.013302 31.0 65.841599 19.0 83.049896 71.0 85.678001 24.0 89.0243 21.0 100.933502 221.0 101.933701 61.0 106.549599 22.0 113.926201 22.0 115.9207 807.0 116.078697 26.0 116.920898 79.0 121.029602 74.0 128.675903 21.0 130.944107 999.0 131.944199 65.0 133.456696 21.0 147.044998 31.0 150.766098 21.0 176.962997 20.0 179.071503 31.0 205.086899 292.0 206.090805 36.0 223.286499 24.0 317.765686 27.0 322.549103 23.0 327.123688 503.0 328.128204 120.0 334.541809 22.0 471.171906 23.0 697.645813 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331401 PEPMASS=581.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.2364 Da; putative annotation: N/A; putative formula: C24H38OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_96NEG:scan:5288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331401 SCANS=9862 50.571098 70.0 52.185699 62.0 53.8797 69.0 55.603001 69.0 85.0299 398.0 94.384003 66.0 95.014099 137.0 95.117599 79.0 95.568604 68.0 95.863503 87.0 97.046501 74.0 99.009399 84.0 99.352997 64.0 113.025002 894.0 128.1772 69.0 128.787094 70.0 158.681702 69.0 160.500198 85.0 175.025803 225.0 183.570496 67.0 191.178207 72.0 239.1203 405.0 241.136093 216.0 285.126709 727.0 303.529205 70.0 370.376495 78.0 387.18869 89.0 405.230408 999.0 525.780273 72.0 537.253113 196.0 581.261902 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331402 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADIPIC ACID (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331402 SCANS=9863 57.033501 10.0 59.012798 68.0 71.012901 15.0 73.028397 12.0 75.007698 14.0 81.033501 86.0 83.049202 999.0 85.028603 12.0 87.007797 17.0 89.023598 22.0 91.0392 27.0 101.0597 240.0 111.080399 21.0 117.054703 10.0 127.038902 76.0 145.038803 12.0 145.049698 708.0 157.086304 28.0 162.838593 17.0 175.075302 11.0 201.076004 12.0 219.065704 13.0 219.087006 79.0 219.123398 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331403 PEPMASS=709.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 366.1836 Da; putative annotation: N/A; putative formula: C15H32N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:4089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331403 SCANS=9864 165.093002 54.0 231.140106 54.0 257.119904 21.0 275.129913 39.0 281.191498 11.0 297.187195 53.0 299.202911 96.0 325.182404 209.0 343.192688 999.0 709.374878 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331404 PEPMASS=828.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 485.536 Da; putative annotation: N/A; putative formula: C35H67NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:7157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331404 SCANS=9865 59.014198 881.0 62.1675 160.0 66.3283 165.0 66.579697 147.0 71.014198 426.0 81.153603 187.0 89.024902 597.0 98.554497 186.0 101.025299 522.0 103.6576 177.0 108.302696 164.0 108.6483 158.0 113.025101 311.0 119.035797 471.0 239.780502 158.0 286.877808 205.0 323.332611 328.0 343.124695 222.0 424.381409 999.0 641.836609 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331405 PEPMASS=380.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 201.0306 Da; putative annotation: N/A; putative formula: C6H8N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096953_n:scan:115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331405 SCANS=9866 59.012402 751.0 60.0158 122.0 61.987 167.0 71.012398 778.0 72.015701 207.0 73.027901 442.0 74.031303 169.0 78.957603 364.0 83.012398 166.0 87.007301 120.0 89.017799 89.0 89.023003 999.0 90.0261 235.0 92.926598 559.0 94.923599 706.0 96.920601 149.0 96.958702 521.0 97.027802 109.0 98.031403 122.0 101.023102 983.0 102.026398 285.0 113.023201 493.0 114.026604 261.0 119.0336 330.0 119.945503 374.0 120.037201 128.0 121.942802 121.0 126.904099 127.0 130.887695 91.0 131.033707 140.0 143.033798 244.0 144.037796 167.0 144.868698 97.0 161.044495 726.0 162.047806 527.0 176.8992 132.0 178.896805 135.0 179.055298 745.0 180.058304 502.0 185.994797 103.0 221.066406 358.0 222.069397 469.0 236.857193 328.0 238.879105 178.0 260.873291 992.0 281.174591 88.0 312.817993 142.0 342.112488 138.0 344.128693 89.0 380.086914 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331406 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331406 SCANS=9867 53.677502 16.0 57.033501 148.0 59.0093 28.0 59.010101 11.0 59.012798 999.0 71.012802 158.0 72.991997 34.0 73.028503 70.0 75.007797 60.0 83.049698 25.0 87.007896 82.0 89.023499 34.0 97.064796 376.0 99.044502 18.0 101.023499 28.0 111.080704 29.0 113.059601 24.0 115.038902 37.0 122.893402 26.0 123.080399 18.0 125.096497 58.0 129.055405 30.0 132.810806 20.0 134.895203 17.0 137.059906 35.0 137.096298 33.0 137.955704 21.0 141.090103 30.0 153.054596 22.0 155.106995 34.0 157.086197 25.0 169.086395 44.0 171.101898 35.0 172.981903 23.0 187.097397 60.0 193.047302 44.0 199.096497 21.0 199.133408 45.0 201.076508 30.0 201.113297 75.0 203.093002 56.0 216.972397 129.0 217.086304 50.0 221.425095 39.0 221.450195 40.0 222.841995 86.0 224.840103 38.0 225.076096 73.0 261.134186 165.0 261.165314 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331407 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methyluric acid (delta mass: 343.9633 Da; putative annotation: N/A; putative formula: C16H8O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331407 SCANS=9868 92.0513 12.0 95.020302 10.0 107.6446 18.0 108.044701 88.0 109.048203 11.0 110.034897 441.0 111.037003 11.0 120.044899 14.0 122.022903 27.0 123.005898 504.0 123.031998 17.0 124.009003 14.0 136.922806 12.0 136.949799 10.0 138.030106 88.0 138.055099 67.0 139.057098 21.0 152.917999 11.0 163.024307 18.0 166.012207 999.0 166.865402 29.0 167.013702 68.0 181.035797 282.0 182.038193 17.0 224.806503 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331408 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 6.3078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S013:scan:30379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331408 SCANS=9869 119.049698 75.0 170.004105 30.0 183.013107 397.0 184.016296 171.0 197.027603 21.0 211.056503 15.0 225.058502 20.0 295.245514 54.0 296.247101 35.0 313.247986 27.0 314.260712 18.0 325.183014 999.0 325.256012 13.0 325.271301 81.0 326.183197 212.0 326.212189 13.0 327.158112 21.0 327.173096 38.0 327.188202 90.0 329.268585 12.0 331.270905 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331409 PEPMASS=478.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 234.0983 Da; putative annotation: N/A; putative formula: C8H10N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331409 SCANS=9870 66.034798 11.0 67.030502 33.0 87.0056 12.0 96.008797 13.0 121.025803 73.0 125.035301 30.0 150.057999 49.0 153.066803 304.0 156.100601 116.0 165.067505 68.0 166.032593 34.0 166.054306 34.0 168.039093 17.0 171.027802 17.0 184.042007 144.0 185.039398 18.0 189.047897 91.0 196.072693 93.0 200.096802 207.0 201.068802 56.0 226.067505 80.0 227.057999 40.0 228.035599 180.0 233.102997 635.0 235.005905 81.0 244.025406 197.0 244.076508 999.0 244.125198 104.0 301.091187 46.0 309.183807 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331410 PEPMASS=293.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 100.0231 Da; putative annotation: N/A; putative formula: C2H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331410 SCANS=9871 81.036499 14.0 93.033897 22.0 97.0298 15.0 99.006599 22.0 107.011101 16.0 107.048401 16.0 108.018501 11.0 109.022301 16.0 109.031502 30.0 109.071098 10.0 113.023102 16.0 119.051598 14.0 121.064003 12.0 122.037399 26.0 125.0327 11.0 135.037506 15.0 135.047394 14.0 137.057999 66.0 139.042206 18.0 145.095398 14.0 147.0448 18.0 148.013 17.0 149.057007 14.0 151.035706 19.0 160.053299 12.0 163.040802 27.0 165.055603 21.0 175.039093 33.0 175.078201 31.0 177.050201 13.0 185.063507 18.0 187.035202 21.0 187.042007 13.0 187.079407 19.0 189.055695 27.0 193.049606 999.0 193.085495 13.0 201.051895 17.0 203.069702 51.0 213.056702 23.0 229.049896 18.0 231.067795 35.0 247.063202 18.0 249.084793 44.0 275.063995 13.0 293.067688 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331411 PEPMASS=264.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 86.0587 Da; putative annotation: N/A; putative formula: C2H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:4415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331411 SCANS=9872 78.955704 220.0 114.0252 176.0 134.037399 999.0 149.061401 101.0 160.015198 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331412 PEPMASS=808.671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 629.6147 Da; putative annotation: N/A; putative formula: C42H79NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:13011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331412 SCANS=9873 50.107601 82.0 59.013599 999.0 70.802498 84.0 71.013496 318.0 78.959 122.0 85.029503 103.0 89.0242 506.0 94.023399 89.0 101.0242 366.0 113.024498 179.0 114.777802 89.0 119.035301 209.0 127.088303 87.0 132.491394 92.0 168.042801 89.0 178.285797 271.0 249.939804 89.0 255.233795 351.0 266.44281 105.0 281.249207 176.0 283.265686 122.0 319.229492 118.0 365.340515 93.0 390.375793 294.0 462.080414 86.0 494.394196 92.0 527.609314 89.0 527.702087 99.0 646.615601 200.0 700.115417 91.0 703.183228 91.0 807.073181 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331413 PEPMASS=388.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 209.7739 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331413 SCANS=9874 59.012402 999.0 61.9869 23.0 65.9021 77.0 71.012299 75.0 87.007401 21.0 89.022903 203.0 89.025703 10.0 101.023003 74.0 113.0233 70.0 119.033501 91.0 125.095703 26.0 131.033493 22.0 143.033905 48.0 157.122696 28.0 161.0448 62.0 164.034302 11.0 171.1017 34.0 179.055603 269.0 180.058899 42.0 194.076096 62.0 195.083603 44.0 229.195404 12.0 255.231796 21.0 279.231995 198.0 280.237213 124.0 281.247894 523.0 283.241791 64.0 283.265411 61.0 284.246704 10.0 284.26709 347.0 285.272095 34.0 327.231812 74.0 328.236908 54.0 328.287292 30.0 329.248596 10.0 341.108002 702.0 342.111115 283.0 343.112793 31.0 388.155304 125.0 388.252899 111.0 388.308685 18.0 389.155609 66.0 389.181091 137.0 389.272186 30.0 389.304993 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331414 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 419.3858 Da; putative annotation: N/A; putative formula: C22H45N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC24_MSMS_150_650:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331414 SCANS=9875 55.018002 186.0 57.033699 77.0 59.0131 338.0 60.327801 15.0 68.995102 17.0 71.013199 363.0 72.992302 40.0 74.164101 16.0 75.008202 272.0 78.445999 18.0 78.958397 26.0 81.9552 18.0 85.028999 545.0 85.741096 17.0 86.032303 18.0 87.008301 188.0 89.024101 108.0 93.916298 29.0 93.922699 15.0 95.013702 140.0 95.050102 19.0 99.008598 265.0 101.180901 17.0 102.956299 31.0 103.003899 22.0 108.4104 16.0 112.985603 98.0 113.024498 506.0 114.027802 25.0 115.003899 80.0 117.0196 129.0 129.019302 26.0 294.918793 24.0 344.896515 112.0 417.37439 999.0 418.377808 447.0 419.381714 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331415 PEPMASS=805.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 420.1201 Da; putative annotation: N/A; putative formula: C16H24N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ar.el._1-F,7_01_16852:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331415 SCANS=9876 93.034203 16.0 111.049896 12.0 137.022293 286.0 138.024902 41.0 155.0327 49.0 179.034805 29.0 249.0793 10.0 266.061615 12.0 267.063385 92.0 280.075806 11.0 282.0867 254.0 283.09201 76.0 284.093811 11.0 290.10321 11.0 293.07901 16.0 297.110107 489.0 298.113495 83.0 299.069305 15.0 307.056213 31.0 308.066711 188.0 309.072113 42.0 310.070312 11.0 311.052399 28.0 317.089813 35.0 323.087585 180.0 324.099091 32.0 325.959198 10.0 326.0755 237.0 327.077789 42.0 335.094604 195.0 336.097107 51.0 341.101105 832.0 342.103394 180.0 343.103607 22.0 352.052887 77.0 353.095703 17.0 367.078888 999.0 368.081696 266.0 369.087402 63.0 377.108093 18.0 385.090698 47.0 386.100189 10.0 395.113312 48.0 396.117004 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331416 PEPMASS=805.533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 626.4768 Da; putative annotation: N/A; putative formula: C37H70O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331416 SCANS=9877 59.012699 504.0 71.012901 564.0 73.028702 106.0 85.028603 200.0 87.007599 152.0 89.0233 562.0 95.471703 75.0 101.023598 576.0 113.023399 376.0 116.609299 76.0 119.034203 211.0 127.038498 110.0 131.034195 270.0 143.033707 119.0 145.050095 100.0 161.044601 527.0 179.055496 461.0 221.066406 757.0 225.185898 999.0 226.188797 178.0 262.908386 76.0 263.079407 127.0 303.288086 200.0 551.308716 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331417 PEPMASS=213.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 53.1083 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331417 SCANS=9878 41.002499 79.0 41.998402 40.0 57.032101 79.0 59.011398 119.0 61.986698 40.0 68.992401 79.0 71.012497 40.0 77.037804 79.0 78.909203 34.0 81.029404 79.0 89.040298 79.0 93.029297 40.0 95.010696 40.0 96.9562 158.0 99.040298 40.0 102.030403 40.0 104.049103 119.0 107.065399 40.0 109.022903 40.0 111.043999 79.0 112.0429 40.0 113.009003 40.0 114.043701 40.0 121.0289 40.0 122.014297 40.0 123.081497 79.0 129.085693 330.0 131.031494 198.0 132.048599 79.0 133.027496 79.0 135.046707 40.0 137.007095 34.0 139.989105 40.0 141.122101 79.0 141.984894 40.0 149.057495 40.0 151.007904 40.0 153.009201 40.0 153.998199 40.0 158.014404 40.0 159.033707 119.0 159.546295 40.0 160.034805 999.0 167.061996 40.0 168.969299 40.0 169.122803 40.0 184.995804 40.0 197.995102 40.0 213.044998 79.0 213.155807 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331418 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 90.0681 Da; putative annotation: N/A; putative formula: H6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331418 SCANS=9879 53.434601 30.0 55.0182 44.0 58.0056 33.0 59.013199 176.0 71.013397 932.0 73.029099 294.0 83.013496 110.0 83.910103 33.0 85.029297 367.0 89.024101 245.0 95.013802 50.0 96.960297 46.0 97.029404 49.0 99.008698 137.0 101.024498 999.0 104.320602 32.0 108.839798 31.0 113.024399 520.0 119.0354 62.0 135.864105 32.0 159.030106 139.0 161.0457 878.0 163.091995 38.0 201.927597 42.0 248.048996 48.0 251.059204 79.0 251.1138 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331419 PEPMASS=387.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 12,13-Dihydroxy-9Z-octadecenoic acid (delta mass: 74.0358 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:16555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331419 SCANS=9880 89.025902 12.0 99.081802 177.0 129.091202 216.0 183.139099 999.0 195.135101 86.0 201.110596 52.0 277.220612 153.0 295.227386 253.0 313.235687 770.0 313.259613 109.0 314.235291 44.0 314.262787 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331420 PEPMASS=251.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 56.0305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331420 SCANS=9881 55.020802 240.0 55.0336 145.0 56.026501 38.0 57.001999 30.0 57.0369 62.0 57.049099 11.0 59.016499 999.0 59.033901 24.0 59.040401 37.0 59.074402 11.0 60.022301 81.0 60.046398 17.0 69.0336 12.0 71.015404 374.0 72.019096 24.0 73.030602 178.0 80.025803 16.0 83.012398 42.0 83.019699 39.0 84.023102 26.0 85.030197 248.0 85.064796 13.0 86.003304 43.0 87.006699 54.0 87.0466 10.0 89.022598 37.0 89.063698 14.0 92.023399 62.0 92.042297 28.0 95.015602 52.0 99.0103 75.0 101.023102 151.0 108.021202 89.0 113.021202 80.0 135.031601 406.0 147.050095 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331421 PEPMASS=370.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 208.0591 Da; putative annotation: N/A; putative formula: C8H16O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331421 SCANS=9882 118.026703 13.0 120.046501 54.0 132.0448 29.0 144.046204 89.0 147.034195 143.0 160.038696 126.0 162.055405 999.0 163.055893 63.0 188.035004 137.0 206.043594 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331422 PEPMASS=365.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 35.92 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:14096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331422 SCANS=9883 139.115295 30.0 171.099106 104.0 199.089996 36.0 201.105194 56.0 201.122894 48.0 293.201691 160.0 297.157715 29.0 311.2229 85.0 319.186615 96.0 329.207703 31.0 329.234009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331423 PEPMASS=359.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 162.0257 Da; putative annotation: N/A; putative formula: C8H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS2_neg:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331423 SCANS=9884 95.012802 45.0 119.050003 66.0 122.001198 28.0 122.036797 29.0 123.007599 212.0 124.010902 32.0 137.023697 52.0 138.031998 261.0 139.033707 31.0 153.055893 139.0 163.035706 31.0 166.997604 61.0 173.045898 32.0 182.021393 202.0 197.045593 999.0 198.048599 130.0 215.141006 23.0 225.113495 23.0 311.015106 35.0 358.1633 24.0 358.1987 30.0 359.097809 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331424 PEPMASS=667.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 164.0467 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331424 SCANS=9885 53.448299 87.0 59.012501 537.0 71.012299 697.0 83.0121 96.0 84.205101 97.0 85.028 192.0 89.023102 824.0 91.796799 106.0 91.801697 196.0 101.022903 575.0 102.260498 100.0 113.022903 544.0 116.927101 393.0 119.0336 234.0 121.027199 138.0 121.676903 104.0 123.0438 999.0 124.336098 105.0 125.022903 135.0 131.0336 110.0 135.044205 271.0 139.038803 290.0 149.023407 936.0 161.023193 232.0 167.033295 723.0 179.034393 166.0 179.054901 210.0 181.049606 904.0 181.842896 125.0 193.049896 227.0 197.044693 209.0 209.044907 232.0 221.065704 273.0 343.100098 108.0 423.122711 114.0 599.988586 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331425 PEPMASS=417.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU059352 Octyl gallate|octyl 3,4,5-trihydroxybenzoate (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:5175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331425 SCANS=9886 50.355999 31.0 58.138 35.0 58.341599 34.0 60.7104 31.0 64.430702 30.0 69.297897 32.0 74.670197 36.0 79.476097 40.0 83.078598 31.0 86.837799 40.0 110.437302 39.0 111.008598 38.0 116.323502 34.0 125.024399 180.0 129.8909 35.0 131.365204 34.0 135.908493 32.0 139.003693 64.0 139.863907 32.0 140.0112 78.0 147.574005 35.0 149.145996 32.0 151.865707 35.0 168.006104 106.0 169.014206 314.0 174.632004 39.0 206.982605 34.0 207.133606 255.0 225.902496 38.0 281.139191 999.0 301.587189 58.0 321.119507 287.0 367.669189 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331426 PEPMASS=401.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 224.0702 Da; putative annotation: N/A; putative formula: C4H14N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331426 SCANS=9887 57.035 52.0 59.014099 193.0 71.014198 170.0 73.030197 27.0 75.009003 243.0 85.0298 142.0 87.008904 93.0 89.024803 156.0 97.030296 18.0 99.009201 139.0 101.024597 75.0 113.025299 47.0 119.035797 47.0 123.045502 72.0 129.019806 203.0 147.046494 18.0 149.024399 59.0 159.030594 59.0 159.118698 25.0 164.048599 232.0 172.9552 26.0 177.020798 27.0 177.041199 999.0 177.061493 24.0 179.072495 59.0 193.051498 17.0 195.052002 766.0 195.103195 402.0 195.1259 27.0 203.109695 24.0 205.052505 60.0 206.060593 28.0 215.033707 45.0 221.082993 88.0 221.119293 115.0 223.033997 23.0 223.062103 694.0 223.090302 30.0 229.0504 23.0 238.090103 23.0 239.093002 32.0 239.122192 30.0 265.072296 65.0 281.096191 38.0 325.093597 29.0 333.060089 76.0 357.153503 29.0 401.005402 25.0 401.105011 167.0 401.145996 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331427 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 486.1592 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331427 SCANS=9888 50.1408 51.0 57.033401 68.0 59.012501 537.0 69.032997 47.0 71.012497 765.0 71.063202 106.0 73.028099 183.0 78.957703 251.0 83.012199 75.0 85.028099 478.0 87.007401 484.0 89.023003 178.0 95.012299 82.0 96.968498 129.0 97.028198 115.0 97.371902 43.0 101.022797 250.0 113.022903 285.0 119.033302 65.0 125.035004 63.0 133.377594 49.0 146.167007 55.0 161.044098 302.0 179.054993 160.0 221.065399 130.0 281.084595 58.0 323.030792 55.0 323.097992 999.0 341.109314 115.0 343.819 61.0 383.119995 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331428 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.0372 Da; putative annotation: N/A; putative formula: C9H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331428 SCANS=9889 71.013802 259.0 73.029404 94.0 83.013802 41.0 85.029503 166.0 89.024399 20.0 91.018799 12.0 93.034599 26.0 95.013802 37.0 97.029701 14.0 99.008797 44.0 101.024399 176.0 106.042397 98.0 107.050301 999.0 107.054802 29.0 107.056702 24.0 109.029602 17.0 113.024498 161.0 121.029602 29.0 123.045197 65.0 125.024498 29.0 131.050507 11.0 135.045303 37.0 137.024506 42.0 143.035095 33.0 149.061005 18.0 149.996002 13.0 151.0401 959.0 151.047104 21.0 151.050507 14.0 152.011993 12.0 152.048203 13.0 153.019501 32.0 159.029907 60.0 161.045593 439.0 161.061203 14.0 173.494797 25.0 173.504395 31.0 177.990799 36.0 178.998306 15.0 179.035095 15.0 182.022095 23.0 189.055603 24.0 191.061401 15.0 197.045593 63.0 202.078796 223.0 202.095901 48.0 202.100494 31.0 207.051407 13.0 291.109192 20.0 313.092712 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331429 PEPMASS=381.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 81.9531 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_64NEG:scan:5201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331429 SCANS=9890 50.655399 19.0 56.381699 21.0 58.215401 20.0 59.4347 15.0 78.869598 16.0 79.957298 56.0 80.965302 19.0 81.9534 106.0 81.9617 23.0 82.332901 19.0 82.961098 34.0 83.401001 17.0 96.960098 25.0 121.066101 39.0 177.092896 21.0 185.179306 23.0 191.108795 28.0 221.099304 18.0 299.166809 628.0 301.172913 322.0 345.757996 20.0 381.122406 999.0 381.192993 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331430 PEPMASS=625.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 446.3392 Da; putative annotation: N/A; putative formula: C28H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098486_n:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331430 SCANS=9891 52.519001 120.0 52.741402 113.0 59.012299 587.0 71.012299 592.0 72.991699 185.0 76.9011 140.0 79.898201 170.0 89.022903 481.0 100.185303 134.0 101.023598 215.0 101.890503 146.0 102.7267 145.0 108.171097 149.0 113.022697 199.0 119.0326 142.0 120.304298 143.0 121.028603 268.0 125.095802 197.0 187.096603 254.0 240.774506 168.0 248.125702 161.0 313.238708 748.0 427.320892 241.0 445.333313 999.0 578.659729 199.0 613.266296 185.0 625.399414 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331431 PEPMASS=511.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.2665 Da; putative annotation: N/A; putative formula: C21H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331431 SCANS=9892 52.779202 10.0 57.033001 41.0 59.009602 19.0 59.012402 280.0 71.012497 108.0 72.9916 22.0 73.027702 25.0 75.007301 167.0 78.957397 31.0 83.012299 15.0 85.022797 23.0 85.028 439.0 87.007301 77.0 89.023003 50.0 95.012497 155.0 97.065002 17.0 99.001297 21.0 99.007301 212.0 103.002403 74.0 113.023003 999.0 115.002403 42.0 116.387398 11.0 117.017998 105.0 121.028198 70.0 125.095901 33.0 126.9039 27.0 129.017899 75.0 139.866196 11.0 140.639801 13.0 155.1064 14.0 157.013596 35.0 161.947998 12.0 171.101501 21.0 174.955002 22.0 175.023895 137.0 201.112305 22.0 247.187103 13.0 255.056396 31.0 283.264404 17.0 320.235687 278.0 323.16861 22.0 335.259491 250.0 397.190796 23.0 511.285889 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331432 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 162.0531 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098375_n:scan:115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331432 SCANS=9893 54.365002 37.0 57.974098 89.0 59.012299 381.0 61.084999 48.0 61.986698 223.0 71.012299 334.0 72.991699 58.0 73.0756 52.0 73.502602 46.0 75.007004 96.0 78.957497 106.0 83.950401 43.0 85.027702 98.0 87.007202 90.0 89.022903 527.0 92.920898 71.0 92.926498 999.0 94.923599 520.0 96.958603 136.0 96.9683 88.0 97.028099 65.0 100.8498 44.0 101.023003 380.0 104.850601 56.0 105.017998 50.0 113.023201 285.0 119.033699 141.0 119.945602 254.0 125.023003 99.0 129.017899 61.0 131.033493 73.0 143.0336 103.0 145.013397 58.0 154.896805 64.0 161.044495 192.0 165.917404 55.0 167.020599 162.0 168.671997 46.0 176.899399 130.0 179.055099 465.0 191.083496 58.0 205.072205 52.0 221.066101 189.0 234.861603 113.0 236.8591 62.0 260.881897 185.0 276.852112 95.0 292.820007 81.0 383.123688 115.0 503.161499 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331433 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0214 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:6809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331433 SCANS=9894 57.032902 11.0 58.004398 25.0 59.012299 793.0 59.016602 13.0 69.032997 12.0 71.012199 999.0 72.991302 44.0 73.023598 20.0 73.027802 545.0 75.007004 18.0 81.032501 11.0 83.012199 254.0 85.027802 78.0 87.007103 52.0 89.022797 221.0 89.028 17.0 92.191101 49.0 95.012199 19.0 96.958504 39.0 97.028099 12.0 99.007004 33.0 99.043602 14.0 101.022797 739.0 111.007202 15.0 113.022797 257.0 119.033401 96.0 125.022903 32.0 131.033401 52.0 143.033707 43.0 149.044403 13.0 155.033401 22.0 161.044296 61.0 185.035995 11.0 193.122406 156.0 211.132904 20.0 290.294312 10.0 304.503815 11.0 321.090302 13.0 355.176208 44.0 373.186615 95.0 415.198792 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331434 PEPMASS=681.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 340.1001 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331434 SCANS=9895 52.247501 101.0 54.6161 105.0 55.832901 122.0 59.013599 350.0 71.013603 304.0 72.203499 132.0 72.9674 117.0 73.029198 243.0 87.008598 355.0 89.0243 640.0 97.029099 169.0 99.008598 384.0 101.0242 609.0 113.024399 386.0 115.040398 145.0 119.035103 203.0 129.019699 242.0 131.034698 196.0 134.509506 138.0 141.019501 589.0 143.034897 354.0 146.673096 121.0 154.076202 150.0 159.029007 803.0 161.045197 999.0 179.055801 888.0 339.093903 230.0 403.306702 145.0 479.910492 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331435 PEPMASS=205.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.9945 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331435 SCANS=9896 55.018101 59.0 55.018501 77.0 55.018902 59.0 59.013599 71.0 71.012001 133.0 71.012604 362.0 71.0131 611.0 71.013702 780.0 71.014297 595.0 71.014801 342.0 71.015404 100.0 72.992699 61.0 73.028397 83.0 73.0289 132.0 73.029503 147.0 73.030098 101.0 83.013702 78.0 83.014397 71.0 85.028 122.0 85.028801 218.0 85.029503 299.0 85.030296 247.0 85.030998 147.0 87.008598 69.0 87.009399 61.0 99.008698 68.0 99.009598 66.0 101.022202 113.0 101.023201 229.0 101.024101 353.0 101.025101 351.0 101.0261 225.0 101.027 107.0 113.022301 93.0 113.023399 171.0 113.024597 238.0 113.025703 201.0 113.026901 120.0 159.028793 82.0 159.030701 97.0 159.032593 70.0 161.038803 69.0 161.040695 261.0 161.042603 584.0 161.044601 933.0 161.046494 999.0 161.048401 672.0 161.0504 347.0 161.052307 104.0 205.071503 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331436 PEPMASS=274.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 80.9683 Da; putative annotation: N/A; putative formula: C3H-1NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_21:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331436 SCANS=9897 79.956299 26.0 96.959 68.0 134.036301 103.0 135.039505 17.0 137.023193 14.0 149.059692 128.0 150.063095 30.0 178.026199 197.0 179.029495 48.0 193.006195 13.0 193.049698 999.0 194.053101 299.0 195.055206 19.0 273.006897 92.0 274.010315 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331437 PEPMASS=871.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 530.3252 Da; putative annotation: N/A; putative formula: C32H50O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331437 SCANS=9898 63.3437 98.0 65.947701 101.0 71.012497 282.0 72.537903 103.0 83.563499 114.0 89.023003 420.0 101.023102 433.0 103.6717 111.0 113.0233 322.0 119.0336 250.0 131.033905 189.0 143.033707 158.0 161.044495 393.0 168.994202 115.0 179.055206 972.0 208.160706 115.0 221.066299 999.0 263.077606 675.0 323.0979 411.0 341.108887 382.0 383.358795 116.0 501.323792 358.0 567.978882 132.0 705.405579 115.0 747.398926 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331438 PEPMASS=410.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 231.1103 Da; putative annotation: N/A; putative formula: C10H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:10156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331438 SCANS=9899 42.7286 26.0 44.998402 26.0 55.019199 48.0 59.013901 999.0 60.852299 28.0 61.082699 25.0 71.014099 309.0 73.029701 60.0 85.0298 102.0 89.024498 510.0 89.033096 41.0 95.014603 127.0 100.040497 78.0 101.024399 450.0 101.034599 38.0 112.040398 276.0 113.024498 227.0 119.034897 200.0 128.035706 78.0 136.040604 266.0 154.051605 37.0 161.045807 175.0 179.057495 78.0 182.081894 134.0 202.074707 35.0 223.269608 33.0 248.114502 458.0 410.167114 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331439 PEPMASS=834.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00180 PE 38:4 (delta mass: 67.9804 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_30.75:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331439 SCANS=9900 255.232101 219.0 281.247986 22.0 283.261505 16.0 287.275208 20.0 303.230713 26.0 305.246704 27.0 331.262604 640.0 434.263885 12.0 452.274292 54.0 744.544373 12.0 766.531006 999.0 834.523193 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331440 PEPMASS=851.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 702.2225 Da; putative annotation: N/A; putative formula: C51H31N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331440 SCANS=9901 59.012901 458.0 71.012703 424.0 73.028603 238.0 85.028297 325.0 89.0233 672.0 97.631203 192.0 97.855301 213.0 101.0233 651.0 113.023201 889.0 114.819504 233.0 128.034103 623.0 131.033997 999.0 131.070496 709.0 149.044098 241.0 201.737701 238.0 248.188904 232.0 249.652893 248.0 263.077515 308.0 282.105286 254.0 306.184814 405.0 306.219086 306.0 716.120422 251.0 725.160278 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331441 PEPMASS=653.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.1607 Da; putative annotation: N/A; putative formula: C19H30N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331441 SCANS=9902 59.012901 576.0 60.5662 102.0 71.012901 509.0 73.028397 133.0 85.028603 109.0 86.715401 109.0 89.023399 999.0 96.1054 95.0 101.0233 660.0 113.023598 563.0 119.033699 289.0 131.033997 271.0 143.034103 245.0 149.044601 317.0 161.044907 503.0 162.760101 100.0 179.055099 478.0 205.722504 105.0 220.433197 318.0 221.065201 359.0 306.213898 155.0 317.682892 105.0 339.091797 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331442 PEPMASS=337.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 98.083 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331442 SCANS=9903 52.9758 70.0 53.342899 66.0 54.540798 70.0 62.963902 144.0 68.297401 77.0 78.9589 208.0 80.974602 107.0 84.129303 68.0 85.225502 72.0 91.8461 75.0 94.712196 67.0 110.984901 100.0 132.061295 76.0 139.491394 71.0 171.1026 78.0 191.088898 76.0 193.084702 436.0 195.102905 174.0 214.750397 75.0 239.090195 999.0 277.365387 93.0 337.165588 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331443 PEPMASS=683.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 504.0856 Da; putative annotation: N/A; putative formula: C31H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331443 SCANS=9904 55.019001 56.0 57.034599 48.0 58.0061 56.0 59.013901 779.0 59.017502 11.0 69.034599 83.0 71.014 999.0 71.0187 11.0 71.025597 11.0 72.993202 78.0 73.024902 19.0 73.029602 419.0 75.008797 14.0 81.034798 30.0 83.014 181.0 85.029602 206.0 87.008904 101.0 89.024597 406.0 89.030998 18.0 95.014 98.0 97.029602 352.0 99.009102 25.0 99.045197 15.0 101.018402 12.0 101.024597 810.0 113.024498 278.0 115.0401 74.0 119.035103 169.0 119.044403 10.0 125.024498 47.0 131.034897 66.0 133.051193 16.0 143.035095 216.0 143.048096 12.0 149.045807 33.0 161.013596 12.0 161.045593 965.0 179.050705 469.0 179.069107 14.0 214.569107 10.0 221.046097 394.0 247.6875 11.0 263.039001 72.0 281.046295 12.0 344.009399 11.0 390.337891 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331444 PEPMASS=230.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 79.9319 Da; putative annotation: N/A; putative formula: HO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331444 SCANS=9905 79.957497 475.0 79.968597 12.0 80.965202 41.0 106.042503 194.0 108.021896 153.0 138.032303 65.0 150.0784 16.0 150.092499 939.0 158.082504 23.0 230.024094 999.0 230.0784 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331445 PEPMASS=729.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 388.127 Da; putative annotation: N/A; putative formula: C19H20N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331445 SCANS=9906 59.012199 17.0 71.013199 17.0 73.0299 33.0 81.0261 14.0 83.014099 14.0 85.028801 14.0 87.010002 14.0 89.024696 33.0 97.029701 50.0 101.022301 67.0 102.921097 14.0 107.036201 14.0 113.026703 17.0 119.033096 14.0 125.018898 14.0 133.041397 14.0 143.035995 67.0 160.546005 14.0 161.043198 999.0 161.548294 14.0 161.698395 14.0 161.873596 14.0 165.529099 14.0 179.051697 343.0 181.991699 14.0 189.047104 14.0 195.182907 14.0 227.054092 14.0 263.079987 108.0 281.087311 67.0 284.362488 14.0 291.077606 14.0 305.052307 14.0 323.1026 14.0 340.047394 17.0 341.108185 728.0 341.528809 14.0 369.060303 14.0 387.119293 320.0 396.653412 14.0 399.20459 14.0 433.207306 14.0 489.070587 14.0 623.214783 14.0 683.222778 17.0 686.24939 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331446 PEPMASS=366.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:3654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331446 SCANS=9907 71.012299 55.0 71.012901 131.0 71.013496 181.0 71.014 149.0 71.014603 85.0 72.992599 57.0 72.993202 59.0 91.632202 43.0 101.023697 46.0 101.024696 52.0 116.0485 126.0 116.049698 216.0 116.050903 247.0 116.052101 172.0 116.053299 90.0 119.1418 43.0 123.033302 44.0 142.060394 65.0 142.061996 293.0 142.063599 631.0 142.065201 991.0 142.066803 999.0 142.068405 648.0 142.070007 318.0 142.071594 94.0 165.065796 44.0 186.048706 70.0 186.051102 242.0 186.053497 426.0 186.055893 556.0 186.058304 435.0 186.060806 255.0 186.063202 86.0 204.060699 82.0 204.063507 155.0 204.066193 214.0 204.069 171.0 204.071793 99.0 204.082794 55.0 204.085602 65.0 204.088394 56.0 245.964493 45.0 245.968201 48.0 290.487396 46.0 290.492096 49.0 366.108795 83.0 366.115509 148.0 366.122101 168.0 366.128815 112.0 366.135406 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331447 PEPMASS=614.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 394.3618 Da; putative annotation: N/A; putative formula: C26H50S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331447 SCANS=9908 54.890202 23.0 55.0191 54.0 58.029999 65.0 59.014 856.0 61.988602 39.0 71.014099 79.0 78.984299 20.0 82.030098 25.0 83.014198 79.0 84.045998 22.0 86.025299 23.0 89.024696 184.0 97.539001 23.0 100.040703 999.0 101.024696 417.0 105.152199 21.0 112.040604 261.0 114.056503 32.0 118.261902 26.0 119.035301 626.0 128.035797 132.0 137.270294 25.0 140.112793 27.0 142.051605 133.0 142.057297 24.0 146.215393 22.0 160.062103 43.0 178.629898 27.0 178.697601 22.0 192.075806 26.0 197.191803 38.0 197.894699 22.0 202.072906 251.0 271.73941 23.0 280.264801 37.0 296.887787 21.0 342.225586 23.0 350.238312 49.0 484.857605 25.0 553.505676 37.0 554.507385 330.0 603.573486 22.0 614.33728 25.0 614.443176 228.0 614.534119 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331448 PEPMASS=465.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 139.0769 Da; putative annotation: N/A; putative formula: C11H9NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D148_NEG:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331448 SCANS=9909 52.063801 59.0 56.089001 68.0 57.052799 64.0 57.131699 58.0 57.3908 64.0 58.3922 65.0 68.745499 71.0 70.307198 62.0 75.008003 78.0 75.226997 57.0 85.028702 254.0 95.0131 179.0 96.941597 61.0 103.002998 91.0 113.023697 698.0 115.478798 67.0 116.131599 73.0 118.2911 63.0 134.452606 76.0 150.055298 327.0 172.506104 79.0 174.3815 60.0 175.023407 156.0 194.8246 77.0 270.15799 64.0 326.086792 999.0 330.388702 67.0 330.410706 68.0 412.604889 73.0 418.945312 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331449 PEPMASS=525.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 182.0999 Da; putative annotation: N/A; putative formula: C8H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097139_n:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331449 SCANS=9910 59.012402 999.0 59.739899 101.0 60.0158 91.0 60.746201 88.0 71.012398 691.0 73.028 90.0 80.654602 101.0 83.670998 100.0 85.028 148.0 89.022903 466.0 90.915298 110.0 92.318604 95.0 101.023003 617.0 102.026398 200.0 102.676201 101.0 111.280098 92.0 113.023201 296.0 119.033096 230.0 125.563202 93.0 130.846893 108.0 131.033295 118.0 136.038406 118.0 138.030197 149.0 143.106796 105.0 149.060104 147.0 153.054901 246.0 168.042206 281.0 181.014206 126.0 181.086395 391.0 182.017395 109.0 182.089905 299.0 183.029205 223.0 183.065796 143.0 197.0448 968.0 197.073807 105.0 230.082306 122.0 239.058304 106.0 245.917404 104.0 251.059006 104.0 315.15979 575.0 316.16391 799.0 317.166992 425.0 341.087097 309.0 342.091095 153.0 343.283386 106.0 366.456299 123.0 478.215088 848.0 479.219391 876.0 495.096497 115.0 525.165527 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331450 PEPMASS=261.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331450 SCANS=9911 56.070099 15.0 66.004303 12.0 74.482399 18.0 89.964897 14.0 90.814697 13.0 170.084396 25.0 185.107895 537.0 202.264206 15.0 214.074097 154.0 217.098801 19.0 217.123703 26.0 222.842194 99.0 224.839493 61.0 225.894897 28.0 229.098206 999.0 244.992599 15.0 260.944214 27.0 261.124695 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331451 PEPMASS=126.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 17.9848 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_11_st2a_Amb_0h_5ul_ddms2:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331451 SCANS=9912 54.013302 79.0 58.811001 64.0 58.997002 72.0 62.803699 69.0 64.018303 128.0 65.997597 339.0 68.013199 185.0 77.693298 78.0 78.542702 84.0 80.049599 164.0 82.0289 154.0 82.040199 318.0 83.024101 164.0 84.044601 204.0 85.003403 73.0 86.565804 90.0 103.590302 71.0 108.044601 999.0 109.038803 117.0 116.226501 74.0 123.470001 110.0 125.8992 86.0 126.018799 484.0 126.029999 314.0 126.055199 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331452 PEPMASS=312.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331452 SCANS=9913 133.015701 33.0 134.047302 35.0 150.042206 372.0 176.0578 50.0 202.078796 119.0 202.095993 18.0 202.1008 14.0 266.089508 999.0 266.1026 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331453 PEPMASS=565.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 386.2688 Da; putative annotation: N/A; putative formula: C22H34N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:3716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331453 SCANS=9914 52.463799 86.0 53.177898 83.0 54.643799 75.0 57.0336 109.0 57.316898 83.0 59.012901 999.0 63.592098 87.0 63.744701 79.0 71.012901 444.0 73.723503 82.0 85.028503 173.0 87.007896 243.0 89.023499 414.0 101.023499 409.0 104.0056 85.0 113.023499 187.0 119.034203 244.0 120.014999 102.0 161.044998 226.0 170.550705 83.0 189.671005 81.0 192.1147 79.0 216.0186 75.0 221.792404 123.0 225.741806 79.0 301.970612 99.0 310.957397 100.0 337.609009 106.0 338.787201 89.0 357.265594 340.0 531.365723 95.0 556.64563 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331454 PEPMASS=230.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331454 SCANS=9915 75.572197 19.0 79.952103 25.0 79.957199 398.0 80.964996 30.0 87.172699 16.0 92.241096 17.0 102.832001 18.0 106.042297 175.0 108.021599 138.0 132.112595 18.0 138.031799 67.0 141.829803 19.0 150.092194 881.0 150.102203 21.0 218.027298 47.0 230.048904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331455 PEPMASS=386.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 207.8835 Da; putative annotation: N/A; putative formula: H2O5P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:93 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331455 SCANS=9916 59.009701 21.0 59.012402 286.0 71.012398 369.0 73.028 161.0 83.012398 35.0 85.028099 39.0 87.006897 30.0 89.0177 34.0 89.023003 563.0 92.926697 93.0 95.012299 32.0 97.028 116.0 101.023003 462.0 102.955704 25.0 113.023201 275.0 114.987198 24.0 115.038902 22.0 119.033699 153.0 120.953102 22.0 125.022903 22.0 130.9823 196.0 131.0336 49.0 138.919296 26.0 140.916901 40.0 142.913498 28.0 143.033493 125.0 148.949707 24.0 150.946198 62.0 156.894501 31.0 158.977493 999.0 161.044403 319.0 164.934998 32.0 166.923706 76.0 174.954895 44.0 176.899506 41.0 179.055206 366.0 185.322403 22.0 216.968994 21.0 220.911697 39.0 221.066299 240.0 230.940094 43.0 232.921997 38.0 234.859604 67.0 234.917496 97.0 244.963806 23.0 250.919403 45.0 260.873901 80.0 272.878815 25.0 272.959412 538.0 341.109192 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331456 PEPMASS=815.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169461-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331456 SCANS=9917 89.023804 12.0 101.023903 12.0 113.023804 17.0 125.023697 18.0 133.029007 65.0 135.044495 37.0 145.028503 16.0 151.218201 11.0 161.023804 999.0 162.027405 19.0 173.542999 240.0 179.033997 22.0 191.056198 29.0 193.894104 14.0 224.412201 13.0 225.597504 13.0 461.1586 15.0 465.8125 13.0 607.226074 40.0 769.253418 817.0 770.254578 73.0 815.241089 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331457 PEPMASS=769.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Silydianin (delta mass: 288.0634 Da; putative annotation: N/A; putative formula: C15H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3315:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331457 SCANS=9918 95.742897 19.0 107.0168 17.0 109.063698 20.0 121.031197 54.0 124.021301 14.0 125.025497 193.0 149.022507 13.0 151.005096 291.0 152.0177 30.0 153.0215 59.0 165.020599 17.0 168.006302 31.0 169.013199 144.0 175.036896 19.0 177.0177 40.0 179.000793 241.0 181.013901 64.0 193.016403 48.0 195.035294 18.0 217.053207 14.0 227.032196 15.0 229.050995 36.0 231.070801 14.0 269.091187 37.0 271.882812 13.0 274.538208 16.0 282.095306 12.0 283.019806 22.0 284.069794 12.0 295.129486 18.0 301.033112 78.0 301.109802 25.0 319.047607 20.0 323.125885 13.0 335.088501 16.0 369.099304 11.0 381.138489 29.0 392.074799 13.0 403.17749 12.0 436.126404 14.0 453.122009 57.0 463.111603 41.0 478.2854 14.0 480.297607 10.0 481.118988 999.0 482.115387 64.0 483.154114 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331458 PEPMASS=257.819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 79.7681 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331458 SCANS=9919 79.956001 103.0 80.963799 28.0 134.059906 146.0 150.055099 62.0 163.026596 33.0 176.034393 60.0 178.050095 999.0 198.882095 20.0 214.046295 14.0 219.845001 95.0 221.842102 183.0 258.007904 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331459 PEPMASS=683.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 490.0073 Da; putative annotation: N/A; putative formula: C26H6N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331459 SCANS=9920 54.991798 11.0 55.77 10.0 55.942402 11.0 59.0135 17.0 66.626801 12.0 68.324097 13.0 71.014 16.0 72.992798 39.0 81.515503 12.0 89.024101 25.0 92.0644 37.0 92.727699 14.0 103.003403 18.0 107.050598 12.0 110.580399 15.0 113.0243 58.0 120.775597 14.0 129.546707 16.0 131.035095 37.0 175.025208 23.0 187.949707 14.0 193.017395 33.0 193.021103 16.0 193.035294 850.0 198.072693 16.0 215.017899 45.0 250.994293 181.0 259.019501 14.0 306.035004 17.0 349.039215 43.0 368.957306 17.0 391.0495 21.0 409.015686 11.0 409.059998 999.0 451.080292 30.0 467.0177 21.0 474.493195 15.0 578.968628 15.0 579.81543 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331460 PEPMASS=709.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 530.3091 Da; putative annotation: N/A; putative formula: C27H46O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331460 SCANS=9921 59.012699 424.0 64.228302 271.0 64.7808 232.0 71.012703 420.0 79.319199 270.0 89.0233 824.0 91.698402 238.0 93.5868 218.0 95.884499 225.0 101.0233 740.0 113.0233 248.0 119.033699 458.0 143.091507 260.0 161.044296 298.0 165.952499 281.0 216.353302 301.0 254.980606 305.0 282.694305 251.0 303.498505 832.0 663.359009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331461 PEPMASS=457.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 296.1473 Da; putative annotation: N/A; putative formula: C12H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_3_1ul:scan:5295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331461 SCANS=9922 58.6996 14.0 59.012901 51.0 71.012802 148.0 73.028397 70.0 83.012802 22.0 85.028397 60.0 86.557297 15.0 88.883598 13.0 89.023201 35.0 99.007599 38.0 101.0233 229.0 113.023399 132.0 116.656403 15.0 143.033707 16.0 159.0289 41.0 161.044601 257.0 222.688293 15.0 263.188293 16.0 279.144714 999.0 296.749695 16.0 305.294495 16.0 314.274597 17.0 323.160492 54.0 411.186798 525.0 423.299011 16.0 439.255707 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331462 PEPMASS=263.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU074953 2',4',5'-Trihydroxybutyrophenone|2,4,5-Trihydroxybutyrophenone|1-(2,4,5-trihydroxyphenyl)butan-1-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:7027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331462 SCANS=9923 59.408199 78.0 60.9347 70.0 61.512699 71.0 66.597198 77.0 69.884903 75.0 76.444298 75.0 80.109398 78.0 87.1548 74.0 92.928596 89.0 107.014099 122.0 124.0168 215.0 125.024498 958.0 125.476898 75.0 138.634506 79.0 151.003601 411.0 152.011307 86.0 166.026901 156.0 185.866104 71.0 195.066498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331463 PEPMASS=579.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 404.3692 Da; putative annotation: N/A; putative formula: C27H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331463 SCANS=9924 52.794399 32.0 55.497398 37.0 57.0345 42.0 59.013599 318.0 61.011398 32.0 71.013603 172.0 75.008598 178.0 78.9589 56.0 85.029198 483.0 87.008598 85.0 89.0243 78.0 95.013702 171.0 95.519897 38.0 99.008698 190.0 103.003601 66.0 113.0243 999.0 115.003502 61.0 117.019096 151.0 123.519699 37.0 129.019699 63.0 130.944794 34.0 157.014893 42.0 175.024796 222.0 227.952606 32.0 235.065399 33.0 244.333496 34.0 281.251099 45.0 403.359802 907.0 499.489807 145.0 524.601013 37.0 543.480713 140.0 561.489624 256.0 579.394287 157.0 579.500488 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331464 PEPMASS=405.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 212.0962 Da; putative annotation: N/A; putative formula: C11H17O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060120:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331464 SCANS=9925 113.024399 20.0 131.034805 43.0 131.443207 11.0 131.452103 11.0 131.4617 11.0 131.4711 21.0 131.484894 15.0 131.492096 10.0 131.497101 10.0 163.024094 12.0 175.024704 27.0 193.035095 999.0 320.116394 23.0 346.13269 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331465 PEPMASS=299.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 152.0338 Da; putative annotation: N/A; putative formula: C5H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331465 SCANS=9926 57.0336 171.0 57.033798 391.0 57.034 630.0 57.034199 704.0 57.034401 484.0 57.034599 251.0 85.028603 142.0 85.0289 331.0 85.029297 536.0 85.029701 595.0 85.030098 410.0 85.030403 216.0 101.023399 148.0 101.023903 270.0 101.0243 376.0 101.024803 317.0 101.025299 190.0 103.0392 140.0 103.039703 237.0 103.040199 293.0 103.040703 217.0 103.041199 122.0 108.019096 100.0 108.0196 207.0 108.020103 318.0 108.020699 315.0 108.021202 202.0 108.021698 95.0 129.016998 84.0 129.0177 288.0 129.018402 614.0 129.018997 965.0 129.019699 999.0 129.020401 655.0 129.021103 324.0 129.021805 89.0 147.027206 91.0 147.028 311.0 147.0289 615.0 147.029694 927.0 147.030594 884.0 147.031403 558.0 147.032303 256.0 147.065994 82.0 147.066895 79.0 151.0242 94.0 151.025101 183.0 151.026001 273.0 151.026901 253.0 151.027802 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331466 PEPMASS=675.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 550.2004 Da; putative annotation: N/A; putative formula: C35H26N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331466 SCANS=9927 57.0345 247.0 57.663399 28.0 61.9883 563.0 65.725502 29.0 66.525002 32.0 70.225502 55.0 70.229103 121.0 78.9589 26.0 81.034401 155.0 83.014 129.0 88.0569 26.0 90.363899 31.0 123.045197 343.0 125.0243 999.0 126.028099 45.0 128.010406 33.0 151.004593 74.0 167.034897 616.0 185.097397 64.0 223.181702 31.0 293.046204 73.0 319.059509 39.0 335.093201 125.0 336.097504 39.0 339.123596 156.0 340.125885 41.0 509.689514 33.0 571.779297 33.0 631.230591 110.0 632.240417 51.0 652.115906 37.0 675.224182 725.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331467 PEPMASS=1421.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 1272.6155 Da; putative annotation: N/A; putative formula: C63H92N4O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331467 SCANS=9928 56.343498 59.0 56.521301 49.0 57.4053 52.0 59.012402 999.0 59.763302 55.0 63.800701 68.0 65.277 62.0 71.012398 672.0 72.991699 183.0 73.028099 142.0 75.007301 75.0 83.012604 73.0 85.028099 310.0 87.0075 237.0 87.043701 113.0 89.023102 459.0 93.928902 60.0 95.012497 241.0 99.007401 139.0 101.023102 461.0 113.023102 451.0 113.059502 298.0 115.039001 448.0 127.038902 179.0 131.033798 715.0 143.033798 720.0 145.049606 304.0 148.136398 68.0 191.055496 322.0 205.071304 596.0 295.11261 66.0 337.1138 142.0 366.447815 80.0 801.485229 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331468 PEPMASS=1177.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 600.1465 Da; putative annotation: N/A; putative formula: C26H20N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331468 SCANS=9929 92.177902 12.0 117.033203 69.0 125.023399 12.0 146.9646 14.0 161.0233 16.0 173.023605 39.0 175.002808 56.0 249.055496 11.0 269.04541 13.0 281.045013 18.0 282.052887 43.0 283.061188 66.0 293.045807 999.0 294.049408 118.0 305.045013 29.0 311.056488 112.0 312.059601 11.0 323.054108 13.0 333.038513 68.0 334.04071 11.0 413.088287 184.0 414.091095 30.0 457.113007 20.0 479.093292 11.0 577.156799 527.0 578.159729 108.0 599.138672 80.0 600.141785 18.0 1177.297119 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331469 PEPMASS=597.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:9676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331469 SCANS=9930 56.053799 31.0 59.013 29.0 59.9515 30.0 62.9823 31.0 63.162498 33.0 64.624603 28.0 68.893303 26.0 71.013298 50.0 73.126999 27.0 74.668297 28.0 83.049797 337.0 89.023903 54.0 91.911903 32.0 91.914497 69.0 93.034302 98.0 109.029404 184.0 111.967697 28.0 121.029404 533.0 122.0327 86.0 125.024101 43.0 137.024307 495.0 138.027695 44.0 147.044998 109.0 147.298004 32.0 151.039902 64.0 154.094894 31.0 154.902603 32.0 165.055496 45.0 165.577393 32.0 169.014694 33.0 175.109894 35.0 179.035004 114.0 179.071304 139.0 192.013596 33.0 193.916199 40.0 195.066803 36.0 205.087006 999.0 206.090103 158.0 210.884903 35.0 214.268997 35.0 269.06601 160.0 327.123688 784.0 328.127014 211.0 352.926788 35.0 363.910706 36.0 380.913513 33.0 391.068512 36.0 459.165985 62.0 465.664703 35.0 597.196228 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331470 PEPMASS=623.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 328.1001 Da; putative annotation: N/A; putative formula: C24H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:9042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331470 SCANS=9931 52.033501 47.0 54.350399 58.0 59.012901 58.0 61.2146 51.0 83.049599 233.0 84.622597 51.0 87.680496 60.0 89.023903 134.0 89.197502 53.0 93.034103 166.0 105.949097 59.0 114.225304 54.0 121.029602 63.0 138.793396 52.0 143.583893 60.0 169.014008 91.0 174.257706 66.0 189.091995 999.0 190.0952 115.0 205.087097 121.0 243.578903 59.0 295.133789 963.0 296.13739 238.0 300.998993 595.0 311.128998 261.0 326.423798 61.0 358.294495 60.0 404.244507 61.0 449.311615 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331471 PEPMASS=623.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331471 SCANS=9932 50.0839 85.0 51.438 86.0 56.198299 96.0 56.598202 89.0 59.013302 121.0 60.609699 80.0 61.768299 96.0 69.756401 98.0 71.013496 87.0 73.227898 87.0 75.105797 95.0 77.530296 96.0 80.059196 108.0 81.846397 113.0 82.555 104.0 83.049797 193.0 89.024101 232.0 92.6661 100.0 100.557503 108.0 105.670601 97.0 105.845299 100.0 107.604897 114.0 109.029404 142.0 111.147301 93.0 111.643501 90.0 112.985298 105.0 115.489799 104.0 119.070999 112.0 121.029503 341.0 125.024399 204.0 133.554703 100.0 145.029404 539.0 169.014297 345.0 179.612701 115.0 191.540497 118.0 205.087097 819.0 276.173889 128.0 277.035614 153.0 300.998993 227.0 321.025513 201.0 322.891907 114.0 327.123596 999.0 328.127686 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331472 PEPMASS=359.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_22:scan:5617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331472 SCANS=9933 57.033501 49.0 59.012798 29.0 71.012901 19.0 75.007599 11.0 83.012802 19.0 84.0205 25.0 85.016098 19.0 85.028397 999.0 85.0429 19.0 86.031799 18.0 87.007698 14.0 101.023201 12.0 103.002701 21.0 111.007599 44.0 114.055099 13.0 123.044296 11.0 128.034302 36.0 129.018204 116.0 147.028793 184.0 167.033905 52.0 173.008194 28.0 179.055099 45.0 191.018799 244.0 209.029404 180.0 243.098297 12.0 254.986603 15.0 359.063904 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331473 PEPMASS=264.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 119.0457 Da; putative annotation: N/A; putative formula: CH5N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_17:scan:2607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331473 SCANS=9934 50.088799 25.0 50.0914 22.0 50.866299 12.0 64.623596 10.0 74.026299 28.0 80.049599 11.0 84.045197 68.0 85.047798 24.0 91.0532 16.0 92.056503 15.0 93.697899 12.0 98.980301 12.0 101.066704 22.0 101.074997 57.0 102.077797 26.0 109.040398 202.0 110.043999 116.0 127.047699 999.0 127.065598 41.0 128.031296 261.0 128.042496 167.0 128.050903 563.0 128.063004 148.0 129.0345 142.0 129.046494 42.0 133.963104 13.0 139.927094 10.0 145.043793 89.0 145.052704 744.0 146.048706 94.0 146.055603 291.0 248.116501 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331474 PEPMASS=877.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sayaendoside (delta mass: 462.1604 Da; putative annotation: N/A; putative formula: C20H27N6O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331474 SCANS=9935 89.025703 52.0 99.0084 68.0 101.024696 23.0 113.023399 86.0 119.033997 12.0 131.035706 42.0 149.042999 93.0 161.044006 131.0 179.052704 26.0 191.055695 351.0 217.094299 10.0 233.066895 79.0 234.069504 12.0 293.088409 39.0 415.160614 999.0 416.167786 122.0 855.28363 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331475 PEPMASS=231.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331475 SCANS=9936 58.030102 67.0 73.038002 50.0 74.024498 464.0 80.966003 79.0 82.0644 158.0 126.093201 229.0 130.087296 365.0 139.089493 103.0 141.100098 104.0 143.119095 999.0 169.101196 227.0 169.131699 114.0 187.0914 199.0 187.106506 996.0 231.017502 133.0 231.135406 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331476 PEPMASS=340.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 161.8908 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331476 SCANS=9937 50.645302 52.0 59.012501 590.0 59.930599 63.0 60.358002 64.0 71.012497 557.0 72.991798 86.0 73.028099 94.0 74.0233 78.0 76.147301 73.0 76.5802 71.0 78.957603 163.0 83.012497 133.0 85.028099 198.0 87.007301 259.0 89.022903 599.0 97.027901 96.0 99.043701 107.0 101.0233 753.0 102.955597 258.0 104.952698 584.0 112.984596 231.0 113.0233 637.0 118.049797 348.0 119.033699 170.0 125.0233 136.0 129.018799 98.0 130.982697 261.0 131.033997 136.0 131.081894 76.0 143.034195 198.0 149.045502 109.0 158.977402 782.0 161.044205 352.0 168.027695 374.0 172.939407 573.0 173.187302 71.0 179.056107 356.0 184.001297 533.0 272.960205 98.0 323.098114 102.0 341.108887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331477 PEPMASS=402.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 223.0381 Da; putative annotation: N/A; putative formula: C12H5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331477 SCANS=9938 43.016201 25.0 44.9972 85.0 58.833801 17.0 59.011799 254.0 60.0168 34.0 61.984798 509.0 69.031097 34.0 71.011497 319.0 72.015701 86.0 73.027 387.0 74.029602 113.0 79.012802 25.0 81.033096 57.0 82.040703 25.0 83.013496 67.0 84.015297 17.0 85.026901 25.0 86.030296 17.0 87.008102 83.0 89.0214 728.0 90.024002 232.0 95.008797 25.0 97.026199 265.0 98.032501 161.0 100.044998 25.0 100.718102 17.0 101.022903 999.0 102.025497 369.0 113.022903 234.0 114.026199 82.0 115.036903 66.0 116.039902 57.0 119.032303 256.0 120.034103 108.0 125.022697 42.0 126.031998 25.0 131.034805 25.0 132.032501 25.0 143.034897 135.0 144.033401 147.0 149.046799 34.0 150.046997 25.0 161.043793 417.0 162.047607 222.0 179.054199 258.0 180.054092 212.0 221.074005 25.0 222.071793 42.0 263.075714 17.0 264.088806 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331478 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 40.031 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:6586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331478 SCANS=9939 57.033001 999.0 58.004299 24.0 59.0093 37.0 59.012199 582.0 71.012199 221.0 73.027802 117.0 76.068604 18.0 83.012199 41.0 85.027802 41.0 87.006699 30.0 89.022797 279.0 96.958801 38.0 99.043602 730.0 101.022797 353.0 113.022797 82.0 119.033401 86.0 123.043701 68.0 125.023003 172.0 131.033905 22.0 143.0448 28.0 161.044403 54.0 179.056198 23.0 181.121307 27.0 225.1129 59.0 300.122986 24.0 379.351105 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331479 PEPMASS=729.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 554.2879 Da; putative annotation: N/A; putative formula: C32H42O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC39:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331479 SCANS=9940 54.087399 11.0 55.669998 11.0 57.032902 11.0 59.012299 148.0 61.830898 10.0 71.012299 110.0 72.991501 11.0 73.027901 12.0 75.007202 126.0 81.037102 20.0 85.028 295.0 87.007301 62.0 89.022903 27.0 91.907204 39.0 95.012299 109.0 99.007401 163.0 103.002296 69.0 113.023102 789.0 114.026703 24.0 115.002403 28.0 117.017998 104.0 129.018295 47.0 145.253998 13.0 157.013199 24.0 175.024002 207.0 177.112 26.0 177.127701 999.0 178.132004 84.0 214.7715 12.0 235.496506 11.0 261.251587 12.0 353.161499 710.0 354.164886 192.0 355.167511 22.0 729.313171 730.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331480 PEPMASS=333.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 74.0717 Da; putative annotation: N/A; putative formula: H6N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1664_Ld1s_plus_ABX_spleen_P79_20200815105843:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331480 SCANS=9941 61.8134 14.0 66.952103 14.0 67.642502 11.0 69.392197 43.0 69.396202 52.0 78.448502 13.0 78.954803 999.0 78.958397 20.0 79.406403 13.0 79.9534 12.0 89.021599 471.0 92.926399 20.0 96.535797 31.0 96.541801 30.0 96.968697 695.0 96.973396 12.0 108.901001 13.0 110.023499 24.0 124.006599 88.0 138.979599 36.0 152.982407 18.0 152.995102 542.0 153.006195 17.0 159.253998 13.0 167.020401 48.0 168.989899 18.0 171.0056 47.0 176.936401 14.0 199.001007 25.0 200.055496 15.0 241.011795 280.0 241.0345 26.0 243.062607 84.0 248.530304 14.0 251.0009 13.0 259.022186 277.0 295.144989 14.0 333.059387 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331481 PEPMASS=583.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 390.2223 Da; putative annotation: N/A; putative formula: C25H31N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_4NEG:scan:5001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331481 SCANS=9942 71.013702 65.0 72.992996 53.0 83.013802 14.0 85.029503 131.0 89.024399 57.0 95.013802 36.0 99.0084 12.0 101.024399 104.0 103.0037 68.0 113.024399 384.0 131.035004 122.0 133.014297 34.0 157.014206 31.0 163.024902 28.0 175.024994 54.0 193.035599 999.0 227.119202 19.0 239.119797 15.0 253.135101 12.0 285.124298 18.0 299.140686 28.0 407.116791 14.0 503.339294 10.0 539.266785 15.0 583.127319 132.0 583.25592 71.0 583.297485 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331482 PEPMASS=215.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 126.0078 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-2-E187_IR002_382:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331482 SCANS=9943 50.172798 190.0 55.381401 198.0 57.982601 177.0 59.0121 999.0 60.955601 200.0 61.629002 173.0 63.487301 188.0 67.143997 190.0 71.0121 859.0 72.9916 251.0 89.022697 426.0 97.013397 211.0 100.2314 192.0 215.009003 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331483 PEPMASS=238.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenanthridin-6-ol (delta mass: 43.9824 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331483 SCANS=9944 54.660198 38.0 55.544701 40.0 95.740997 40.0 104.640503 45.0 124.732903 37.0 130.776901 42.0 138.054504 83.0 150.031204 95.0 151.034607 255.0 153.7939 45.0 161.019501 67.0 165.055695 74.0 166.058502 310.0 176.043304 78.0 179.029602 58.0 192.680695 42.0 193.050095 63.0 194.053604 999.0 220.033707 49.0 222.203094 91.0 238.044296 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331484 PEPMASS=1427.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 952.4871 Da; putative annotation: N/A; putative formula: C58H68N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331484 SCANS=9945 110.026398 59.0 159.108994 16.0 169.095093 27.0 187.112701 11.0 193.103195 23.0 229.118698 231.0 248.265396 10.0 253.120407 414.0 254.127502 18.0 255.105896 27.0 413.283691 12.0 415.219788 111.0 439.219696 182.0 440.224701 20.0 475.240112 999.0 476.247711 140.0 477.23999 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331485 PEPMASS=972.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 797.3932 Da; putative annotation: N/A; putative formula: C43H55N7O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:7093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331485 SCANS=9946 68.965599 26.0 71.012199 297.0 72.991501 647.0 73.028 72.0 73.994904 37.0 75.007103 91.0 83.012199 37.0 85.027901 304.0 87.007202 44.0 89.022903 151.0 92.111298 34.0 95.012398 99.0 101.022903 257.0 103.002197 187.0 103.835602 27.0 112.875702 25.0 113.023102 999.0 114.026398 111.0 119.033302 43.0 130.997406 75.0 131.033798 117.0 133.012802 58.0 157.013596 33.0 161.044495 58.0 175.023804 216.0 179.455093 37.0 193.0345 854.0 194.037598 143.0 244.091797 37.0 311.806885 29.0 386.458496 32.0 462.308289 35.0 508.619385 32.0 670.773682 37.0 840.415527 233.0 964.737976 40.0 964.950073 39.0 972.408997 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331486 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2,8-diol (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1688_Naive_spleen_P79_2_20200815001549:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331486 SCANS=9947 51.754902 25.0 61.983101 38.0 78.954697 29.0 104.049797 56.0 126.0998 29.0 128.016602 39.0 131.037201 36.0 132.044693 332.0 143.8983 69.0 150.055603 26.0 159.031906 125.0 159.893005 107.0 160.019806 39.0 160.039703 999.0 182.703598 26.0 188.034698 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331487 PEPMASS=445.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 46.008 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331487 SCANS=9948 88.523399 194.0 122.040802 169.0 135.046799 143.0 137.060303 212.0 180.051697 189.0 181.050903 371.0 189.101105 149.0 217.081207 999.0 345.011414 147.0 399.142914 252.0 400.147186 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331488 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306157 Eriodictyol (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:8515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331488 SCANS=9949 59.013 10.0 71.013298 12.0 71.537903 11.0 85.029198 18.0 89.024101 25.0 91.914803 11.0 101.0242 14.0 107.013802 31.0 107.790001 10.0 109.336098 10.0 113.024498 53.0 125.024399 50.0 135.045105 269.0 151.003601 999.0 163.0439 13.0 169.014099 81.0 174.955902 15.0 177.019196 16.0 193.124802 11.0 216.635193 11.0 271.060791 50.0 275.020905 13.0 284.03299 32.0 285.040405 146.0 285.558807 12.0 286.044098 29.0 287.03241 16.0 287.056091 688.0 354.731995 11.0 387.432007 11.0 417.830994 11.0 421.477997 11.0 447.093811 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331489 PEPMASS=503.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 322.1535 Da; putative annotation: N/A; putative formula: C17H26N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331489 SCANS=9950 55.0182 35.0 59.013199 999.0 66.034302 43.0 71.013298 445.0 73.028999 45.0 83.013397 37.0 84.045197 62.0 85.029198 68.0 87.0084 32.0 89.024101 198.0 101.021797 262.0 113.015602 43.0 116.059898 144.0 119.019699 28.0 124.061798 64.0 126.041 102.0 128.020599 32.0 128.056396 74.0 148.063004 56.0 150.066605 27.0 162.0802 53.0 163.048798 66.0 166.076004 70.0 167.070999 245.0 168.091507 39.0 177.092407 98.0 178.099701 27.0 179.071503 327.0 181.060898 924.0 182.065796 31.0 190.102005 38.0 195.105804 140.0 205.128204 54.0 206.075195 37.0 208.090698 107.0 212.085999 82.0 215.149399 127.0 217.130295 62.0 221.087296 85.0 233.161606 197.0 239.099503 665.0 240.1026 38.0 277.155396 981.0 278.158508 85.0 295.16571 172.0 303.135803 98.0 321.145203 344.0 322.149597 38.0 339.155914 418.0 340.158813 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331490 PEPMASS=487.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 308.0736 Da; putative annotation: N/A; putative formula: C24H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:4977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331490 SCANS=9951 44.9977 12.0 57.032101 294.0 59.012402 227.0 69.031799 11.0 71.012199 225.0 73.027802 353.0 81.031403 47.0 83.0131 66.0 85.027802 26.0 87.006302 44.0 89.023598 622.0 95.012497 16.0 97.028603 351.0 101.022499 999.0 113.021004 117.0 115.039497 98.0 119.033401 153.0 125.023903 67.0 131.031204 21.0 143.034607 169.0 145.051804 16.0 149.042999 25.0 161.045197 504.0 179.053894 346.0 221.067505 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331491 PEPMASS=507.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331491 SCANS=9952 59.013302 21.0 71.013496 69.0 72.992699 14.0 73.029099 25.0 85.029099 20.0 89.0242 39.0 99.008598 20.0 101.024498 97.0 113.024696 38.0 149.045807 13.0 159.0298 16.0 161.045593 76.0 315.18161 88.0 447.223907 999.0 507.243713 32.0 507.332397 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331492 PEPMASS=227.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 85.1321 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Al.pr._1-F,6_01_16834:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331492 SCANS=9953 44.8713 247.0 100.983803 227.0 111.811996 237.0 129.622803 267.0 141.988098 267.0 145.192795 326.0 180.449707 376.0 182.9953 198.0 183.136505 999.0 184.046402 406.0 184.135895 237.0 184.347198 198.0 201.875305 198.0 203.183304 198.0 206.291595 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331493 PEPMASS=709.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 534.3201 Da; putative annotation: N/A; putative formula: C31H50O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331493 SCANS=9954 57.033501 197.0 59.012901 564.0 69.0336 100.0 71.012901 471.0 71.049301 63.0 72.992104 376.0 73.028603 207.0 75.007797 163.0 81.033798 50.0 83.012901 69.0 85.028603 999.0 87.007698 480.0 87.044197 442.0 89.023499 83.0 95.012901 159.0 97.028397 138.0 99.007797 741.0 99.044098 448.0 101.0233 108.0 103.002403 99.0 111.007797 81.0 112.984497 61.0 113.023399 954.0 115.002701 156.0 123.007896 67.0 129.0186 66.0 141.018402 599.0 157.013702 52.0 159.029205 181.0 175.024002 205.0 193.034805 60.0 220.648697 89.0 263.166412 60.0 267.161011 78.0 305.213287 51.0 427.320007 121.0 445.332092 352.0 446.335602 100.0 471.31131 98.0 489.323212 386.0 490.326813 114.0 515.303406 95.0 519.333984 100.0 533.312622 556.0 534.314087 143.0 575.323486 156.0 675.340881 279.0 676.342712 95.0 693.344421 115.0 709.345825 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331494 PEPMASS=405.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 104.951 Da; putative annotation: N/A; putative formula: CH-1NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331494 SCANS=9955 59.012402 175.0 71.012497 124.0 78.957603 162.0 79.955902 68.0 80.963799 72.0 83.012604 83.0 85.028 116.0 95.012398 67.0 96.958702 999.0 100.039001 186.0 101.023003 97.0 102.947502 57.0 103.9189 121.0 104.983002 73.0 110.968697 79.0 113.023003 140.0 115.002502 59.0 130.982407 132.0 132.978302 149.0 136.930603 99.0 138.927902 72.0 138.969406 286.0 144.944504 202.0 146.937195 72.0 146.960007 445.0 148.956802 230.0 152.985306 169.0 154.896896 82.0 156.894699 62.0 157.013596 64.0 158.949905 69.0 158.977402 248.0 164.9263 268.0 166.923203 87.0 174.955002 853.0 180.980499 79.0 184.950302 78.0 198.990402 296.0 216.920593 118.0 250.920303 63.0 256.9151 97.0 258.91571 117.0 260.913788 141.0 268.903687 139.0 274.893585 139.0 278.916809 90.0 282.029388 420.0 290.890594 72.0 300.039612 478.0 318.884613 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331495 PEPMASS=402.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.1295 Da; putative annotation: N/A; putative formula: C7H13N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331495 SCANS=9956 56.0765 53.0 57.033199 106.0 59.012501 378.0 66.098999 56.0 71.012497 865.0 71.869904 59.0 72.0158 110.0 72.991699 152.0 73.028099 134.0 83.012497 83.0 85.028099 209.0 87.0075 115.0 89.023201 999.0 95.012398 66.0 99.0075 112.0 101.023102 745.0 102.026199 81.0 113.023003 497.0 114.026299 86.0 119.033897 272.0 151.076202 71.0 159.116806 194.0 160.119797 130.0 161.044495 208.0 161.096298 235.0 162.099594 121.0 177.127701 268.0 178.131607 129.0 200.503998 64.0 203.106995 189.0 204.110397 118.0 213.210403 75.0 221.118195 584.0 222.121307 469.0 223.134201 222.0 266.011505 68.0 401.181793 195.0 402.186005 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331496 PEPMASS=619.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 440.4112 Da; putative annotation: N/A; putative formula: C30H52N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:23347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331496 SCANS=9957 59.0177 38.0 59.026798 19.0 61.9911 347.0 62.017502 21.0 71.016098 39.0 89.026199 183.0 101.025101 50.0 113.026299 94.0 119.035797 183.0 125.022598 11.0 131.034393 24.0 143.034698 51.0 149.046402 52.0 161.046402 143.0 179.057098 224.0 487.304108 22.0 557.483215 58.0 557.510681 31.0 575.439575 999.0 576.453613 154.0 619.418518 82.0 619.443176 115.0 619.478699 98.0 619.5177 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331497 PEPMASS=357.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.1937 Da; putative annotation: N/A; putative formula: C12H24N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:6232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331497 SCANS=9958 57.034 13.0 59.013302 128.0 71.013496 640.0 72.992897 12.0 73.029198 198.0 83.013603 37.0 85.029297 156.0 87.008499 24.0 89.0243 70.0 95.013802 20.0 97.029297 21.0 99.008698 107.0 101.0243 551.0 106.928299 13.0 111.081497 139.0 113.024399 432.0 114.027603 10.0 118.903999 22.0 120.9011 314.0 125.0243 27.0 125.097099 144.0 129.019104 11.0 143.034698 85.0 159.0298 163.0 161.045502 999.0 162.048706 21.0 163.049606 28.0 169.087097 12.0 172.097702 25.0 186.113495 949.0 189.040405 135.0 205.035294 19.0 243.017395 15.0 245.032501 14.0 308.186615 37.0 310.9487 178.0 325.213196 539.0 357.239014 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331498 PEPMASS=393.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331498 SCANS=9959 70.028099 90.0 71.0121 19.0 71.0485 73.0 86.059502 108.0 87.043503 202.0 87.054604 45.0 97.064301 23.0 99.043602 21.0 103.020699 40.0 115.049599 14.0 116.070099 25.0 121.028 13.0 128.070099 71.0 129.054199 24.0 130.031693 171.0 146.064102 72.0 146.080902 847.0 147.058304 51.0 149.023193 12.0 150.030899 68.0 157.096893 39.0 158.080902 26.0 165.054504 90.0 166.997406 14.0 182.020996 40.0 195.065506 22.0 197.044693 50.0 199.1082 19.0 211.090393 14.0 216.068207 20.0 217.101105 19.0 217.118805 235.0 218.0849 35.0 259.112091 66.0 277.122711 999.0 333.146088 22.0 347.164703 37.0 393.111786 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331499 PEPMASS=175.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 86.036 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN01_NEGATIVE_RPLC:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331499 SCANS=9960 50.7043 28.0 55.017502 44.0 57.033401 185.0 59.009701 51.0 59.012501 999.0 67.017403 37.0 70.5298 30.0 71.012398 521.0 71.995102 35.0 72.9916 101.0 75.007202 202.0 75.423897 34.0 83.012497 41.0 85.028 778.0 85.064102 53.0 87.007401 212.0 89.022903 210.0 91.388702 32.0 95.012398 164.0 98.139702 33.0 99.007401 287.0 102.591301 34.0 113.023003 317.0 113.059303 74.0 115.002098 51.0 115.038399 77.0 117.017998 97.0 118.964897 555.0 130.679901 36.0 131.069794 44.0 146.949097 67.0 146.960098 945.0 157.049698 78.0 174.955307 53.0 175.060394 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331500 PEPMASS=383.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 194.0189 Da; putative annotation: N/A; putative formula: C13H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331500 SCANS=9961 59.0131 17.0 71.013298 15.0 81.034203 11.0 87.008499 23.0 109.029404 92.0 125.0242 54.0 127.0401 263.0 143.034805 34.0 153.019394 83.0 171.029907 999.0 189.040405 236.0 281.026306 27.0 321.059113 12.0 365.048615 86.0 383.059814 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331501 PEPMASS=525.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 346.1622 Da; putative annotation: N/A; putative formula: C16H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331501 SCANS=9962 59.013199 110.0 61.987701 19.0 71.013397 128.0 85.029099 12.0 87.008904 13.0 89.024101 300.0 101.024399 92.0 113.024498 76.0 119.034897 108.0 131.035004 18.0 143.034698 31.0 149.045807 15.0 161.045593 44.0 165.091995 526.0 179.056107 202.0 345.155212 999.0 525.223022 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331502 PEPMASS=599.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 256.0733 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331502 SCANS=9963 51.012299 41.0 59.012402 446.0 63.808498 39.0 68.639801 43.0 71.012299 400.0 72.361702 42.0 83.012497 378.0 87.007599 58.0 89.023003 465.0 95.012398 71.0 101.022903 203.0 110.202003 47.0 113.022797 160.0 119.0336 226.0 132.581207 49.0 154.997604 433.0 165.054703 220.0 170.021103 999.0 179.055206 56.0 195.065994 102.0 213.076202 54.0 213.111206 79.0 269.01651 59.0 297.0755 53.0 327.557312 55.0 343.119202 232.0 345.428711 54.0 599.201172 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331503 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 326.1158 Da; putative annotation: N/A; putative formula: C19H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331503 SCANS=9964 59.012501 240.0 59.284801 36.0 71.012497 247.0 73.027901 67.0 73.396599 42.0 77.316597 46.0 81.008102 39.0 85.028099 74.0 87.007202 44.0 89.023003 242.0 89.333099 40.0 96.968498 41.0 97.027802 48.0 99.007301 47.0 99.024696 41.0 99.043404 66.0 101.023003 131.0 113.023399 65.0 125.023003 88.0 131.496994 50.0 149.0439 59.0 166.596298 46.0 184.534607 41.0 187.098297 49.0 192.677994 44.0 227.070404 327.0 233.066803 53.0 239.073502 81.0 244.608704 47.0 307.097412 105.0 325.107086 290.0 343.118805 87.0 459.188202 78.0 505.172699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331504 PEPMASS=757.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 370.1616 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331504 SCANS=9965 59.012501 999.0 59.015099 12.0 59.015598 19.0 60.015701 11.0 71.008499 10.0 71.012398 191.0 72.991699 44.0 73.028 45.0 83.012199 32.0 85.028 34.0 87.007301 17.0 88.986504 39.0 89.023003 317.0 91.798698 34.0 101.023003 242.0 109.028 10.0 113.023003 129.0 119.033699 135.0 119.048897 22.0 120.037102 12.0 123.043999 11.0 131.0336 18.0 133.028397 11.0 135.0439 138.0 137.0233 26.0 148.0392 20.0 161.0233 81.0 163.0392 20.0 163.111801 120.0 167.033997 15.0 175.0383 15.0 179.033997 91.0 179.054794 22.0 181.742401 11.0 197.0448 30.0 207.101807 269.0 216.9897 16.0 225.113403 15.0 243.007996 11.0 245.048096 12.0 285.041809 10.0 369.153992 52.0 387.114288 18.0 387.16571 629.0 387.218597 15.0 388.168915 45.0 397.031189 31.0 429.176208 37.0 757.326721 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331505 PEPMASS=517.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 176.0327 Da; putative annotation: Provitamin C - 30.0 eV; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331505 SCANS=9966 53.594799 55.0 59.012402 650.0 61.9869 337.0 67.18 54.0 71.012398 650.0 72.9916 357.0 73.028099 197.0 80.927803 53.0 81.231003 57.0 85.027901 428.0 87.0075 378.0 89.023003 309.0 92.175598 61.0 92.926903 117.0 94.923401 67.0 95.012398 69.0 98.228104 53.0 99.0075 106.0 101.023102 405.0 102.955498 68.0 110.9244 83.0 113.023102 999.0 119.033401 340.0 122.950798 72.0 129.018204 181.0 130.982697 80.0 131.033905 134.0 138.9198 198.0 140.917297 151.0 146.960495 90.0 148.948196 88.0 150.946396 122.0 157.013199 86.0 158.976303 92.0 175.023697 515.0 179.054794 215.0 181.917206 87.0 279.103485 73.0 293.087891 482.0 337.077911 482.0 504.548615 72.0 511.903015 71.0 517.141785 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331506 PEPMASS=503.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 162.0322 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropanoic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:5478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331506 SCANS=9967 59.012299 53.0 71.012398 75.0 85.028198 13.0 87.008301 21.0 89.023102 173.0 101.024399 94.0 113.0243 63.0 119.034798 66.0 131.033798 13.0 135.045105 187.0 143.034805 21.0 161.045395 50.0 179.0336 955.0 179.054504 160.0 221.066498 60.0 281.086304 13.0 323.097504 18.0 341.086914 684.0 503.155304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331507 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 146.0582 Da; putative annotation: FUCOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331507 SCANS=9968 55.022099 70.0 59.016701 999.0 59.034599 37.0 71.015503 506.0 85.033203 190.0 89.024498 418.0 101.023003 238.0 101.030403 64.0 163.059006 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331508 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0531 Da; putative annotation: scyllo-Inositol - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:47:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331508 SCANS=9969 71.014099 142.0 72.993301 35.0 75.009003 23.0 81.035103 385.0 85.030197 33.0 87.009499 28.0 98.501503 24.0 99.046204 126.0 101.025398 109.0 113.025299 29.0 115.040703 31.0 117.056801 178.0 161.044403 999.0 233.066406 31.0 323.098297 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331509 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 86.037 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331509 SCANS=9970 59.009399 31.0 59.012798 999.0 71.012802 159.0 71.540703 36.0 73.028503 61.0 75.007698 72.0 77.9683 31.0 78.8787 35.0 85.028397 213.0 87.007599 103.0 89.023598 113.0 99.399597 30.0 101.023399 189.0 113.023102 141.0 115.038399 33.0 124.039497 59.0 129.018402 77.0 159.066803 49.0 161.045502 37.0 161.059906 98.0 163.061203 189.0 205.048203 49.0 205.098206 179.0 207.049896 43.0 249.0401 62.0 249.097198 281.0 249.125305 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331510 PEPMASS=621.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 442.1481 Da; putative annotation: Acetovanillone primeveroside; putative formula: C20H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331510 SCANS=9971 57.033001 495.0 59.012402 999.0 64.5485 124.0 64.875801 114.0 71.012398 586.0 73.027901 132.0 89.023003 865.0 99.007202 164.0 99.0438 642.0 101.023102 449.0 103.991302 132.0 104.835503 110.0 113.022903 207.0 125.022797 834.0 149.044403 168.0 159.903503 146.0 161.0448 220.0 165.054504 229.0 168.042206 187.0 171.064804 161.0 175.096802 488.0 183.065994 266.0 189.075394 166.0 195.065399 133.0 197.045303 149.0 205.049896 166.0 233.066193 406.0 245.081299 158.0 289.071808 632.0 293.088196 750.0 365.102295 131.0 497.294891 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331511 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 98.0736 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331511 SCANS=9972 59.012901 197.0 69.0336 13.0 71.013 209.0 73.028603 24.0 75.007797 13.0 83.013 63.0 85.028503 32.0 87.007896 331.0 89.023598 272.0 95.013 27.0 99.007896 15.0 101.023598 215.0 113.023598 304.0 115.0392 17.0 115.0756 999.0 119.034203 108.0 125.023697 19.0 129.018494 18.0 129.0914 499.0 131.034103 26.0 139.075806 89.0 141.0186 38.0 143.034302 104.0 157.086395 107.0 159.029297 15.0 161.044998 121.0 179.055695 136.0 187.097702 19.0 205.107895 18.0 217.107697 32.0 277.1297 13.0 303.500885 21.0 323.098297 202.0 341.109009 430.0 439.182709 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331512 PEPMASS=307.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 115.9882 Da; putative annotation: N/A; putative formula: CHN4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_66_Top10_posneg:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331512 SCANS=9973 57.033699 35.0 57.033901 58.0 57.0341 68.0 57.034302 48.0 59.013302 40.0 59.0135 32.0 71.012901 97.0 71.013199 178.0 71.013496 255.0 71.013802 224.0 71.014099 135.0 71.014297 53.0 72.992302 48.0 72.992599 79.0 72.992897 88.0 72.993202 59.0 75.008202 35.0 75.008499 46.0 75.008797 36.0 85.028198 46.0 85.028503 154.0 85.0289 316.0 85.029297 487.0 85.029701 485.0 85.029999 310.0 85.030403 147.0 85.0308 37.0 111.008301 41.0 111.008797 47.0 111.009399 33.0 129.018997 34.0 129.019699 34.0 187.106903 61.0 187.1082 95.0 187.109406 94.0 187.110596 61.0 191.016998 116.0 191.018204 223.0 191.019501 325.0 191.020706 291.0 191.022003 180.0 191.023193 78.0 209.025803 105.0 209.027206 369.0 209.028595 695.0 209.030106 999.0 209.031494 885.0 209.032898 545.0 209.034393 232.0 209.035797 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331513 PEPMASS=288.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 67.9103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:6027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331513 SCANS=9974 57.034302 19.0 69.0345 114.0 71.050102 186.0 79.956902 11.0 81.738899 11.0 84.990501 38.0 92.064003 14.0 96.9599 128.0 104.309601 10.0 121.029404 119.0 134.036896 48.0 136.985397 33.0 141.053101 69.0 144.948196 14.0 147.009094 26.0 149.097 84.0 168.979599 11.0 177.092102 157.0 177.128296 30.0 192.988998 20.0 204.989197 48.0 218.988007 56.0 220.984802 17.0 221.081894 999.0 221.098404 17.0 224.995804 19.0 228.989304 19.0 229.220901 12.0 248.977997 167.0 268.982697 74.0 269.009888 21.0 288.619995 758.0 288.667694 16.0 288.992096 213.0 289.070496 15.0 289.122986 452.0 289.1763 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331514 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 212.1785 Da; putative annotation: N/A; putative formula: C13H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331514 SCANS=9975 59.0135 57.0 60.661201 31.0 63.3685 26.0 71.013603 88.0 72.992996 173.0 75.008499 38.0 85.029297 176.0 85.040199 36.0 89.0243 157.0 95.013496 35.0 101.0242 62.0 103.003304 164.0 113.0243 556.0 113.876801 34.0 127.0513 285.0 129.019501 41.0 130.087296 853.0 131.035004 87.0 133.014099 63.0 164.071899 97.0 175.024506 195.0 183.306198 36.0 185.060806 629.0 187.007507 65.0 193.035294 999.0 194.376999 33.0 209.252808 36.0 268.21701 38.0 274.119507 639.0 286.387695 39.0 290.188202 70.0 344.196991 36.0 361.224304 83.0 365.873108 34.0 387.241089 87.0 405.207703 603.0 405.253113 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331515 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 106.0628 Da; putative annotation: N/A; putative formula: C5H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331515 SCANS=9976 55.0275 27.0 57.034 30.0 58.005299 36.0 59.013199 142.0 70.806 30.0 71.013397 636.0 72.992401 42.0 73.0289 117.0 73.814697 28.0 74.504799 27.0 83.013603 73.0 85.029198 185.0 87.007896 45.0 89.0242 304.0 95.013603 45.0 99.008598 46.0 101.024399 599.0 105.055702 107.0 108.831596 42.0 113.0243 321.0 119.035103 184.0 129.584 40.0 143.034897 49.0 147.078796 37.0 149.044907 32.0 158.567902 33.0 159.029404 60.0 161.045502 551.0 207.029999 37.0 228.386597 36.0 230.001099 35.0 267.108612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331516 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 244.1311 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_7RF6769_NEG:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331516 SCANS=9977 58.004601 17.0 59.012501 223.0 68.9021 11.0 71.012497 160.0 72.991501 14.0 73.028099 36.0 85.028198 12.0 87.007202 25.0 89.023102 394.0 101.023102 394.0 112.9842 11.0 113.023201 91.0 119.033699 506.0 125.023201 16.0 131.033798 24.0 143.034103 49.0 149.0439 10.0 161.044403 116.0 165.054001 15.0 179.055206 281.0 195.065399 17.0 221.066406 113.0 261.134399 144.0 281.0867 11.0 377.159698 24.0 423.187988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331517 PEPMASS=1199.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 600.1167 Da; putative annotation: N/A; putative formula: C17H36N2O13P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3120:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331517 SCANS=9978 107.013199 18.0 121.029503 18.0 123.007797 10.0 125.024696 30.0 139.001999 15.0 141.014099 10.0 151.003494 126.0 163.002502 17.0 169.015198 75.0 178.997604 71.0 192.996902 18.0 214.007202 11.0 255.028397 14.0 257.038605 17.0 271.020111 29.0 273.038788 14.0 283.027496 13.0 297.059998 19.0 299.022888 22.0 300.027588 76.0 301.036499 999.0 302.04129 137.0 447.09021 47.0 599.10498 410.0 600.109314 69.0 601.116516 14.0 621.080322 109.0 622.089294 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331518 PEPMASS=457.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 294.1827 Da; putative annotation: N/A; putative formula: C17H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-ACR24d:scan:6784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331518 SCANS=9979 50.809299 24.0 50.811501 41.0 58.028099 19.0 59.012199 838.0 65.262802 12.0 71.012199 317.0 72.991302 17.0 73.027802 130.0 74.023102 16.0 83.0121 50.0 84.0439 21.0 85.027802 50.0 87.007004 31.0 88.2873 12.0 89.022598 99.0 92.189003 52.0 95.0121 18.0 96.958199 20.0 99.043701 15.0 99.079697 14.0 101.022697 210.0 101.070396 35.0 106.064201 16.0 107.023598 17.0 109.039299 40.0 111.007401 14.0 113.023003 105.0 115.049896 17.0 119.033203 21.0 127.049797 723.0 128.033997 187.0 131.033493 20.0 143.033997 18.0 145.060394 612.0 161.044006 30.0 182.154007 40.0 210.149307 53.0 211.132706 24.0 223.965607 14.0 245.054199 18.0 249.196594 147.0 277.191986 32.0 295.202515 67.0 307.376404 14.0 411.214813 15.0 413.240997 19.0 439.282593 71.0 449.127197 17.0 457.196991 18.0 457.291901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331519 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.2242 Da; putative annotation: N/A; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:13061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331519 SCANS=9980 51.0518 97.0 59.694599 88.0 60.802799 78.0 61.7047 88.0 71.013298 142.0 71.481201 87.0 72.943901 85.0 75.008301 523.0 81.047897 83.0 85.028999 99.0 85.541298 87.0 87.008202 151.0 90.202103 83.0 99.008598 169.0 102.628197 89.0 112.985802 143.0 113.581299 96.0 129.019302 249.0 132.695297 91.0 136.360199 91.0 138.856705 92.0 159.0298 106.0 171.0233 88.0 177.040405 999.0 178.043396 165.0 211.7146 91.0 277.217194 594.0 278.220886 120.0 285.144989 99.0 295.246307 187.0 385.313904 254.0 423.112915 111.0 435.622803 110.0 455.265015 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331520 PEPMASS=339.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100547 D-Glucose-6-phosphate|G6P|Glc-6P|D(+)-Glucopyranose 6-phosphate|Robison ester|D-Glucose 6-phosphate (delta mass: 79.9963 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331520 SCANS=9981 78.961403 505.0 96.972099 999.0 138.982193 72.0 138.994293 17.0 150.987198 65.0 158.929001 356.0 168.997803 60.0 176.942398 184.0 195.013107 10.0 204.999893 53.0 213.022293 32.0 223.007507 320.0 230.954407 11.0 241.020493 823.0 259.033905 204.0 320.987701 403.0 339.001587 833.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331521 PEPMASS=559.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 410.1219 Da; putative annotation: N/A; putative formula: C22H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:7129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331521 SCANS=9982 59.012699 488.0 71.013 346.0 89.0233 578.0 113.023201 250.0 114.054604 164.0 116.103897 134.0 128.034195 224.0 131.033997 165.0 137.130295 139.0 149.045898 219.0 163.039093 400.0 185.091797 277.0 205.050903 154.0 222.849503 151.0 235.061493 999.0 295.0802 246.0 397.245209 415.0 469.269501 328.0 478.121307 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331522 PEPMASS=757.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 608.1907 Da; putative annotation: N/A; putative formula: C33H28N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331522 SCANS=9983 59.013 336.0 71.013 880.0 73.028801 360.0 85.028702 439.0 89.023499 585.0 101.023399 832.0 113.023499 594.0 128.034302 778.0 131.034195 999.0 131.070694 684.0 136.898102 249.0 149.983398 358.0 263.076599 317.0 336.019714 266.0 455.856995 280.0 501.664612 282.0 572.530212 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331523 PEPMASS=533.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 384.1543 Da; putative annotation: N/A; putative formula: C18H28N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331523 SCANS=9984 59.012901 483.0 61.9874 474.0 71.012802 999.0 79.357498 222.0 79.9366 243.0 87.007797 608.0 89.023399 800.0 101.023598 693.0 113.023903 395.0 128.034195 373.0 131.034302 747.0 220.585693 738.0 306.2005 369.0 311.462006 340.0 371.229187 497.0 443.252686 726.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331524 PEPMASS=793.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 644.2183 Da; putative annotation: N/A; putative formula: C37H41O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331524 SCANS=9985 59.012798 270.0 60.268799 241.0 71.013 330.0 89.0233 370.0 101.024399 266.0 113.023201 587.0 128.034302 999.0 131.033997 546.0 198.183594 243.0 222.233505 305.0 254.484299 226.0 309.118988 423.0 423.154999 296.0 441.163208 335.0 573.206421 372.0 702.20343 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331525 PEPMASS=351.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0448 Da; putative annotation: N/A; putative formula: C6H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331525 SCANS=9986 50.8857 13.0 57.0336 21.0 59.013 229.0 61.987701 63.0 71.0131 94.0 71.497299 14.0 72.992302 32.0 74.316299 16.0 75.008202 181.0 79.957001 64.0 85.0289 447.0 87.008499 81.0 89.024002 40.0 95.013397 185.0 96.959999 24.0 98.746101 15.0 99.008499 179.0 100.848099 17.0 103.003899 30.0 107.049896 301.0 112.985397 18.0 113.0243 999.0 114.027603 21.0 115.003502 34.0 117.0196 91.0 124.007401 131.0 129.019608 68.0 143.174896 16.0 146.961105 21.0 167.458496 15.0 168.080902 19.0 173.043594 16.0 174.062698 18.0 175.024506 219.0 198.017197 38.0 216.027802 438.0 234.950104 18.0 269.046509 38.0 270.048187 128.0 271.05719 28.0 283.082001 592.0 284.016205 88.0 284.087097 25.0 292.122406 158.0 306.139099 27.0 350.006287 27.0 350.127808 64.0 350.165192 291.0 351.010712 22.0 351.165802 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331526 PEPMASS=344.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 186.0788 Da; putative annotation: N/A; putative formula: C11H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331526 SCANS=9987 60.160702 35.0 65.860001 41.0 69.867798 36.0 72.101097 40.0 76.205399 39.0 79.273201 32.0 95.651001 37.0 104.064102 35.0 116.0504 95.0 117.054298 42.0 128.050903 117.0 130.065994 170.0 158.044601 35.0 158.047501 20.0 158.061203 999.0 159.094299 41.0 173.150299 30.0 195.913498 35.0 201.068802 52.0 215.101807 65.0 287.088898 48.0 344.138794 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331527 PEPMASS=1175.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-cis-p-Coumaroyltyrosine (delta mass: 849.3699 Da; putative annotation: N/A; putative formula: C45H51N7O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8305:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331527 SCANS=9988 100.002403 15.0 119.049103 343.0 120.055901 16.0 134.059692 14.0 145.0289 427.0 147.046295 11.0 163.038193 162.0 180.064896 79.0 206.0448 728.0 207.050201 36.0 282.1138 11.0 326.103394 999.0 327.103485 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331528 PEPMASS=1782.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 1189.5644 Da; putative annotation: N/A; putative formula: C62H75N15O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_RC6_01_8480:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331528 SCANS=9989 101.023598 15.0 115.039398 19.0 131.035004 14.0 143.036804 12.0 149.048401 12.0 218.030106 14.0 233.071503 19.0 299.166687 379.0 300.164001 34.0 461.218811 389.0 462.220398 65.0 593.260376 999.0 594.265686 327.0 595.260498 26.0 595.310303 12.0 615.244019 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331529 PEPMASS=283.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 194.0393 Da; putative annotation: N/A; putative formula: C12H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331529 SCANS=9990 55.018799 35.0 57.0345 18.0 58.006001 40.0 59.010502 23.0 59.013901 477.0 70.245903 11.0 71.014 489.0 72.993202 63.0 73.029602 55.0 83.014 41.0 85.029602 112.0 86.3507 11.0 87.009003 17.0 89.024498 369.0 93.624199 12.0 95.014 24.0 99.0084 13.0 101.024597 297.0 113.024399 173.0 119.035004 172.0 121.050797 191.0 122.032204 12.0 131.034897 20.0 143.034698 44.0 159.030197 23.0 161.045502 140.0 179.050797 84.0 211.670807 12.0 213.120193 12.0 283.063599 245.0 283.224609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331530 PEPMASS=219.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084493:GNPS00004_H4_n:scan:18 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331530 SCANS=9991 51.0849 21.0 51.187901 21.0 51.8041 25.0 59.221401 26.0 65.796799 26.0 65.798599 24.0 74.922897 24.0 87.9207 25.0 89.892303 26.0 91.017303 38.0 93.033302 54.0 95.350502 28.0 106.041199 149.0 107.048798 999.0 108.020203 67.0 120.378899 27.0 121.028397 144.0 143.581604 31.0 149.385193 29.0 151.038605 695.0 158.950394 46.0 172.965897 178.0 173.020996 102.0 192.928299 55.0 195.384903 38.0 198.981003 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331531 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 130.0263 Da; putative annotation: N/A; putative formula: C5H6O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331531 SCANS=9992 57.033199 18.0 59.012501 59.0 71.012497 24.0 72.9916 13.0 75.007401 40.0 85.028099 43.0 87.007401 27.0 89.023102 25.0 101.023102 12.0 123.0439 180.0 129.018005 15.0 135.044098 17.0 137.023102 66.0 149.023193 14.0 150.030899 27.0 151.038895 999.0 179.034195 12.0 223.060699 44.0 253.071899 11.0 299.076904 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331532 PEPMASS=387.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5S-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:4426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331532 SCANS=9993 57.0345 53.0 58.021702 26.0 59.013699 400.0 65.300201 24.0 66.844299 26.0 85.726097 28.0 90.946999 28.0 115.040001 999.0 115.685402 23.0 120.186798 24.0 126.551498 26.0 182.984207 32.0 203.180603 219.0 205.334106 26.0 233.428207 26.0 256.903015 26.0 257.2276 477.0 260.317413 28.0 276.881409 27.0 301.217407 747.0 319.227814 894.0 387.215515 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331533 PEPMASS=823.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 630.8797 Da; putative annotation: N/A; putative formula: C23H13N5OS8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331533 SCANS=9994 59.013302 108.0 69.302101 14.0 69.304199 13.0 71.013496 169.0 72.990601 18.0 72.992798 147.0 73.029198 28.0 75.006203 22.0 75.008499 138.0 83.013397 15.0 85.029404 295.0 87.008698 79.0 89.024399 81.0 91.491203 11.0 91.494301 37.0 95.014 46.0 99.008904 109.0 101.024498 49.0 103.003899 127.0 113.024597 675.0 114.027603 20.0 115.003799 52.0 117.019501 36.0 129.019608 37.0 131.035095 72.0 133.014297 31.0 157.014297 41.0 163.024994 13.0 175.024902 186.0 193.0354 476.0 194.038406 15.0 235.046005 40.0 261.061493 16.0 289.056885 61.0 333.046997 26.0 351.057312 999.0 352.059998 64.0 471.348785 15.0 647.38147 17.0 823.413513 809.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331534 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331534 SCANS=9995 53.3988 36.0 55.494099 30.0 59.009602 50.0 59.012402 720.0 63.697601 31.0 71.012299 523.0 73.028099 88.0 74.230499 33.0 85.027901 121.0 87.007004 44.0 89.022903 726.0 95.012604 42.0 98.300499 33.0 99.007301 45.0 99.847298 34.0 100.210297 34.0 101.022903 574.0 112.9842 82.0 113.022903 334.0 119.033501 301.0 121.118301 33.0 137.0233 58.0 137.912003 34.0 143.0336 84.0 161.044601 101.0 179.055099 77.0 195.066193 41.0 200.947296 39.0 202.098495 38.0 251.091599 41.0 295.134796 116.0 313.144714 999.0 329.139313 79.0 437.583008 36.0 466.800415 43.0 475.197296 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331535 PEPMASS=305.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 142.0994 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331535 SCANS=9996 53.027 47.0 56.307098 66.0 56.876202 47.0 59.012901 999.0 62.6539 46.0 68.250099 54.0 71.0131 126.0 71.8424 52.0 72.9925 281.0 72.995697 50.0 73.028801 105.0 85.0289 190.0 89.023804 200.0 101.0243 185.0 103.039803 140.0 113.761597 58.0 114.999702 67.0 117.017998 59.0 119.034897 116.0 141.0923 319.0 146.684692 72.0 180.839401 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331536 PEPMASS=533.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 274.0699 Da; putative annotation: N/A; putative formula: C12H18O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331536 SCANS=9997 96.9701 34.0 110.985703 17.0 168.990097 10.0 199.003403 22.0 241.014893 38.0 259.025208 381.0 272.172699 10.0 273.040497 999.0 533.05249 12.0 533.068726 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331537 PEPMASS=422.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 212.0714 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_C:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331537 SCANS=9998 72.007599 24.0 123.0439 11.0 134.036194 15.0 135.043793 16.0 149.059494 13.0 150.054993 25.0 175.042801 11.0 193.050095 94.0 210.076797 999.0 211.0802 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331538 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331538 SCANS=9999 55.018501 48.0 58.0294 87.0 59.013401 962.0 61.9879 47.0 71.013298 338.0 74.0242 109.0 78.918297 571.0 78.958397 999.0 79.956802 95.0 80.916199 144.0 80.9645 237.0 82.029198 51.0 83.013298 52.0 85.028801 73.0 87.008102 50.0 88.039597 130.0 89.023697 208.0 96.959198 273.0 96.968803 165.0 100.036301 48.0 100.039497 569.0 101.023499 583.0 110.974998 57.0 110.984398 135.0 116.030197 49.0 116.0345 858.0 119.034203 573.0 129.866592 159.0 130.050507 66.0 130.874695 77.0 142.050293 128.0 146.045105 62.0 152.9953 82.0 160.060699 115.0 164.986099 49.0 173.816803 58.0 176.816406 278.0 176.857895 319.0 178.277298 160.0 182.021606 54.0 194.091797 55.0 204.830399 130.0 219.843994 209.0 219.854401 101.0 220.053299 72.0 220.081299 241.0 255.733398 95.0 256.0578 585.0 256.080505 78.0 256.093292 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331539 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331539 SCANS=10000 57.0336 103.0 58.005001 47.0 59.012798 36.0 67.715698 11.0 71.013 45.0 72.992104 30.0 79.054298 14.0 79.753998 11.0 85.028503 51.0 87.007599 48.0 89.023399 15.0 95.0494 14.0 97.064903 104.0 99.007797 51.0 99.257599 12.0 101.0233 28.0 111.007797 54.0 112.9739 11.0 113.059502 15.0 123.080101 28.0 125.059998 37.0 127.064499 16.0 127.0755 432.0 129.018494 162.0 135.167496 14.0 141.091202 147.0 147.029007 26.0 154.927704 21.0 155.070496 19.0 185.081406 999.0 222.1819 44.0 227.091293 24.0 239.092102 19.0 259.22171 13.0 274.980499 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331540 PEPMASS=375.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 196.1462 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331540 SCANS=10001 57.033901 16.0 57.0998 13.0 59.013199 846.0 60.016499 19.0 68.306099 15.0 71.011299 21.0 71.013298 470.0 72.9925 22.0 73.0289 29.0 75.533501 17.0 79.301003 15.0 83.013298 18.0 85.029099 86.0 86.1847 14.0 87.008202 23.0 88.306396 15.0 89.024101 591.0 90.027397 35.0 91.914497 18.0 95.013496 23.0 101.021202 29.0 101.0243 472.0 102.027496 32.0 102.956596 21.0 113.024399 235.0 119.034897 183.0 131.035202 19.0 167.523697 20.0 170.318298 16.0 195.138794 264.0 196.142105 25.0 212.058502 16.0 213.149506 75.0 217.804504 18.0 279.691895 17.0 327.742188 18.0 375.202209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331541 PEPMASS=414.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 67.992 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11132018-2:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331541 SCANS=10002 78.960999 500.0 96.967796 150.0 118.819 150.0 134.052307 350.0 137.675507 150.0 150.964493 150.0 170.895996 150.0 192.987503 150.0 206.927002 150.0 207.057007 150.0 209.783798 150.0 211.006302 350.0 215.998001 150.0 221.045898 150.0 222.905197 150.0 232.979401 150.0 253.995895 150.0 266.991089 150.0 278.081512 150.0 306.543701 150.0 324.839508 150.0 332.769592 150.0 346.064209 999.0 349.172699 150.0 349.547302 150.0 350.017303 150.0 368.049988 150.0 395.917389 150.0 413.897614 150.0 414.041199 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331542 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331542 SCANS=10003 58.0051 23.0 59.013199 234.0 71.013298 335.0 72.992401 25.0 73.028801 22.0 83.013397 10.0 85.029297 37.0 87.008598 32.0 89.0242 738.0 101.024399 352.0 113.0243 101.0 119.034798 79.0 121.029297 39.0 125.024399 18.0 131.034897 341.0 143.035004 12.0 149.045502 999.0 191.056 186.0 235.134399 39.0 251.078003 22.0 253.109604 11.0 293.090302 15.0 311.097198 26.0 415.201691 701.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331543 PEPMASS=561.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 176.0478 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331543 SCANS=10004 206.993805 15.0 208.000397 16.0 222.0159 16.0 223.023697 36.0 367.066315 29.0 370.053192 13.0 385.076996 999.0 386.080109 67.0 399.09259 45.0 546.101318 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331544 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of octopamine - 30.0 eV (delta mass: 11.9991 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331544 SCANS=10005 93.033096 11.0 106.065201 113.0 118.065201 105.0 120.044197 29.0 120.052597 11.0 134.060196 999.0 136.0755 12.0 146.060196 106.0 164.033401 11.0 164.070801 375.0 164.106003 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331545 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 46.0414 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:083_p3_120min_VM_UR_Claudia_r1_DDA_NEG:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331545 SCANS=10006 53.466801 39.0 53.474899 66.0 53.478001 95.0 53.4804 37.0 53.482601 39.0 53.4855 61.0 53.488499 84.0 53.492599 34.0 53.495602 44.0 53.496899 43.0 53.499802 78.0 53.5037 79.0 53.506001 95.0 53.508801 38.0 53.511299 43.0 53.520699 34.0 53.526501 36.0 53.528599 55.0 53.532299 46.0 53.533001 46.0 53.540199 44.0 53.545601 50.0 53.556801 48.0 53.5681 47.0 53.579498 33.0 57.034801 41.0 68.683899 47.0 68.695 42.0 68.701103 56.0 68.718399 35.0 68.721603 57.0 68.754402 35.0 75.008904 320.0 85.029602 404.0 85.354599 37.0 91.462799 38.0 91.486397 40.0 91.542603 35.0 95.013901 107.0 113.024399 412.0 120.257401 33.0 129.019394 264.0 143.115997 33.0 157.014008 284.0 159.065994 69.0 161.045197 60.0 190.843796 34.0 191.041702 35.0 200.868698 39.0 203.055695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331546 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331546 SCANS=10007 57.4189 38.0 59.012798 183.0 60.408699 39.0 61.623402 40.0 63.317501 39.0 65.552101 38.0 66.690697 40.0 71.012802 95.0 85.028397 82.0 89.0233 154.0 101.0233 170.0 110.6483 41.0 113.023102 61.0 155.946594 44.0 158.626907 36.0 206.785797 55.0 209.030106 44.0 215.579498 47.0 215.592804 154.0 299.749298 44.0 303.497192 86.0 303.516205 49.0 326.114807 54.0 329.139496 66.0 344.12619 160.0 359.149994 843.0 367.703094 41.0 521.202576 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331547 PEPMASS=378.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 119.9587 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331547 SCANS=10008 78.071198 19.0 78.958 193.0 82.100502 21.0 84.663399 22.0 89.113197 21.0 95.743202 23.0 96.968597 921.0 99.883003 24.0 102.603104 19.0 118.997597 32.0 138.979202 60.0 162.934097 21.0 168.990097 65.0 170.417404 24.0 193.680298 24.0 198.9077 33.0 198.917297 219.0 199.000305 119.0 217.554398 48.0 259.021912 999.0 292.222992 27.0 303.507111 49.0 378.98291 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331548 PEPMASS=346.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 171.1336 Da; putative annotation: N/A; putative formula: C4H13N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331548 SCANS=10009 50.440701 99.0 59.0135 264.0 75.008598 180.0 82.0354 113.0 85.024399 111.0 85.029404 542.0 86.0327 120.0 92.064301 192.0 95.013496 170.0 99.009003 131.0 108.939499 133.0 113.0243 999.0 114.027603 511.0 169.1241 444.0 170.126602 868.0 175.025497 149.0 188.176804 158.0 188.726807 112.0 192.988297 119.0 215.938004 141.0 315.143005 133.0 346.167206 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331549 PEPMASS=344.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 151.9487 Da; putative annotation: N/A; putative formula: C6HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331549 SCANS=10010 51.779301 24.0 59.0135 32.0 72.992897 78.0 85.029404 21.0 89.0243 50.0 92.064697 42.0 103.003403 67.0 113.0243 97.0 131.035004 50.0 192.973007 258.0 193.035294 999.0 249.613495 23.0 255.134796 23.0 261.023499 114.0 314.062408 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331550 PEPMASS=364.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylguanosine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VC6T2:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331550 SCANS=10011 133.014999 35.0 150.041 291.0 164.058304 155.0 206.069107 87.0 296.099213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331551 PEPMASS=471.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:205060 (delta mass: 136.0161 Da; putative annotation: N/A; putative formula: C7H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331551 SCANS=10012 83.012299 290.0 83.694702 34.0 86.256599 39.0 90.250198 29.0 98.023201 113.0 138.018295 81.0 140.034103 829.0 154.065506 183.0 180.065598 480.0 190.050201 71.0 192.080994 80.0 218.097794 102.0 246.092407 389.0 310.479004 39.0 335.140808 672.0 336.56311 37.0 373.155304 120.0 385.158905 48.0 403.127686 57.0 427.166199 999.0 443.164307 43.0 471.154785 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331552 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 190.0472 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E9:scan:59 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331552 SCANS=10013 53.866299 45.0 53.899601 44.0 57.5872 49.0 59.0131 332.0 69.034103 58.0 71.013199 469.0 72.992401 506.0 73.0289 271.0 75.008301 203.0 76.380203 56.0 83.013199 70.0 85.028999 472.0 87.0084 146.0 87.044701 135.0 89.023903 382.0 96.959702 999.0 97.029297 144.0 98.937897 61.0 98.955803 108.0 101.024399 259.0 103.6464 58.0 105.019501 78.0 111.009003 94.0 113.0243 555.0 115.003601 69.0 115.040199 156.0 121.766197 63.0 129.019608 218.0 131.034897 530.0 133.014297 97.0 147.029907 85.0 157.014099 128.0 159.030106 356.0 161.045395 93.0 175.024704 603.0 177.040497 100.0 207.032898 70.0 216.908905 92.0 218.904495 149.0 339.095612 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331553 PEPMASS=476.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 323.2587 Da; putative annotation: N/A; putative formula: C18H33N3O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331553 SCANS=10014 59.0131 14.0 69.034103 26.0 71.013199 26.0 78.958702 370.0 81.033997 14.0 85.029198 118.0 95.013802 107.0 97.029602 19.0 108.021698 494.0 109.029503 225.0 113.0243 19.0 122.001099 22.0 123.008698 97.0 133.020203 20.0 133.029602 246.0 134.037003 12.0 135.045197 162.0 140.011703 93.0 152.011505 291.0 152.997498 22.0 153.019394 669.0 161.024506 610.0 179.035294 35.0 196.037704 129.0 214.049393 16.0 237.256195 12.0 279.232788 999.0 285.241699 13.0 315.071503 27.0 323.077911 28.0 476.278015 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331554 PEPMASS=511.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7,10-Dihydroxy-9,14-dimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one (delta mass: 111.9832 Da; putative annotation: N/A; putative formula: C3HN2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331554 SCANS=10015 51.4161 28.0 60.260502 27.0 102.954597 33.0 134.3022 37.0 188.9048 36.0 304.783295 35.0 313.036194 100.0 326.042114 56.0 341.066711 410.0 369.060608 162.0 384.085114 477.0 399.10849 999.0 448.839691 34.0 464.043091 38.0 464.39389 40.0 479.064514 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331555 PEPMASS=483.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331555 SCANS=10016 52.151299 35.0 59.012402 184.0 65.686203 28.0 71.012398 210.0 85.028503 39.0 89.023003 212.0 91.865402 53.0 101.023201 178.0 113.023102 106.0 119.0336 110.0 133.091003 36.0 148.955704 51.0 153.581207 42.0 213.5336 38.0 257.081909 999.0 257.108093 74.0 262.916687 44.0 275.092194 250.0 278.304199 42.0 278.914886 245.0 437.144104 265.0 448.118408 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331556 PEPMASS=588.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 409.3223 Da; putative annotation: N/A; putative formula: C23H44N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098391_n:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331556 SCANS=10017 59.012402 999.0 59.702202 132.0 71.012398 535.0 80.489799 122.0 85.027802 177.0 89.0233 847.0 101.023003 356.0 112.984299 607.0 113.0233 292.0 119.0336 328.0 131.0336 174.0 209.296906 171.0 223.462006 157.0 225.222107 171.0 270.244507 199.0 276.878387 173.0 408.316315 216.0 459.389191 175.0 588.378784 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331557 PEPMASS=469.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 45.9232 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331557 SCANS=10018 71.013802 23.0 83.050201 80.0 93.034599 10.0 101.024399 29.0 109.029602 38.0 111.045197 221.0 113.024498 34.0 121.029602 16.0 123.045197 338.0 137.024399 131.0 155.035004 329.0 159.029907 12.0 161.045593 239.0 273.098114 37.0 285.098114 82.0 317.088013 105.0 423.129608 999.0 423.159088 10.0 423.181091 11.0 469.05249 13.0 469.135193 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331558 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331558 SCANS=10019 59.012299 999.0 59.473099 90.0 64.589798 86.0 66.999199 78.0 71.012299 879.0 72.9916 138.0 73.027901 273.0 85.028 124.0 89.022903 648.0 92.107101 117.0 92.112 107.0 101.023003 771.0 101.351898 110.0 105.018204 165.0 109.8937 87.0 113.022903 313.0 116.873802 107.0 119.0336 255.0 124.416901 92.0 130.335602 92.0 135.065094 324.0 161.044693 220.0 179.054398 126.0 239.841599 103.0 297.119995 448.0 300.762787 97.0 339.1297 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331559 PEPMASS=804.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 81.9983 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:13745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331559 SCANS=10020 59.012402 44.0 78.957497 99.0 140.009995 65.0 152.994003 28.0 196.036407 51.0 205.194305 20.0 239.236404 28.0 255.231003 24.0 259.241302 82.0 303.230713 999.0 304.234497 35.0 327.231293 11.0 418.269409 45.0 436.279999 125.0 722.509094 202.0 723.512085 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331560 PEPMASS=661.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 334.0139 Da; putative annotation: N/A; putative formula: C7H14N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331560 SCANS=10021 55.631199 53.0 56.044201 49.0 62.740898 52.0 83.049797 259.0 87.454903 57.0 95.215401 61.0 103.928703 57.0 104.4618 58.0 109.029404 78.0 111.225098 50.0 114.194603 65.0 121.029503 341.0 125.0243 67.0 132.338104 65.0 132.726303 57.0 134.267303 55.0 143.2061 67.0 147.045303 165.0 147.1716 63.0 163.307907 64.0 169.014099 104.0 171.066299 81.0 174.522202 59.0 179.071106 156.0 183.000504 68.0 205.087006 724.0 206.090103 66.0 219.599701 61.0 296.328308 59.0 300.026886 305.0 301.033997 128.0 327.123688 999.0 328.126587 229.0 547.14563 78.0 548.151794 67.0 641.197998 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331561 PEPMASS=387.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0115 Da; putative annotation: N/A; putative formula: C10H9OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_16:scan:5459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331561 SCANS=10022 59.012699 353.0 68.995003 35.0 71.012703 406.0 72.991898 190.0 73.028397 62.0 74.023804 53.0 85.028397 169.0 87.0075 86.0 89.0233 999.0 98.023903 51.0 101.023201 627.0 101.030403 49.0 103.002403 103.0 112.984703 135.0 113.023201 540.0 119.033897 264.0 124.006599 53.0 124.039497 42.0 128.034302 130.0 129.018402 64.0 130.085999 38.0 131.033997 107.0 135.028397 35.0 143.033997 131.0 145.097198 71.0 161.044403 207.0 168.029205 39.0 179.055099 947.0 193.034393 816.0 211.071594 72.0 221.065796 515.0 242.150101 69.0 243.004898 60.0 257.197815 50.0 272.215912 34.0 282.979797 67.0 284.730713 34.0 298.140106 408.0 300.117706 60.0 307.058807 56.0 311.171906 187.0 326.196014 156.0 327.203308 38.0 341.220001 80.0 343.210785 68.0 386.171295 38.0 386.237793 33.0 387.062805 44.0 387.149902 60.0 387.232605 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331562 PEPMASS=397.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 206.0602 Da; putative annotation: N/A; putative formula: C10H11N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:35 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331562 SCANS=10023 55.018002 18.0 57.033798 103.0 59.013 90.0 71.013397 171.0 72.9925 29.0 75.008202 36.0 81.033699 11.0 83.012802 30.0 85.009903 126.0 85.029198 817.0 87.008301 11.0 89.023399 29.0 97.028603 25.0 101.005096 24.0 101.023804 51.0 111.009003 69.0 113.023903 150.0 115.0037 12.0 115.020599 222.0 125.025002 51.0 127.020103 44.0 129.019104 130.0 129.0354 45.0 133.013702 23.0 143.035202 11.0 145.031097 89.0 147.029694 41.0 155.016296 40.0 157.031403 100.0 169.032303 34.0 173.026001 40.0 183.048096 18.0 187.042999 183.0 191.019302 227.0 191.035904 19.0 199.040405 10.0 205.052902 41.0 209.031006 322.0 217.015503 65.0 217.051697 60.0 231.031601 21.0 235.027405 93.0 235.063995 23.0 277.074402 111.0 307.048889 90.0 307.084595 62.0 337.054993 24.0 379.065094 21.0 397.0784 999.0 397.116089 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331563 PEPMASS=395.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 60.033 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331563 SCANS=10024 78.918297 11.0 83.0494 10.0 95.049896 13.0 109.065903 12.0 111.081596 11.0 113.097603 32.0 123.081596 15.0 125.0606 18.0 126.905602 14.0 137.097 44.0 163.113205 15.0 177.129593 18.0 185.119202 12.0 189.129105 12.0 191.144608 75.0 209.118896 45.0 219.175903 53.0 221.118896 55.0 223.134399 51.0 235.134506 362.0 245.192993 13.0 273.223114 291.0 289.183014 12.0 317.182312 13.0 317.212799 999.0 335.223602 137.0 349.205994 16.0 351.219086 23.0 352.250397 46.0 395.166901 61.0 395.208496 59.0 395.252197 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331564 PEPMASS=435.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 266.0665 Da; putative annotation: N/A; putative formula: C11H6N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331564 SCANS=10025 57.034 50.0 65.002701 61.0 81.034203 27.0 83.013496 123.0 95.013702 10.0 97.029404 21.0 107.013802 127.0 109.029602 13.0 121.0298 43.0 123.008797 28.0 124.016701 87.0 125.024498 445.0 137.0242 17.0 149.995804 136.0 151.003693 456.0 153.008301 10.0 168.0065 135.0 169.014297 65.0 175.003296 20.0 193.014099 19.0 227.033493 14.0 243.030899 34.0 244.033707 26.0 245.0354 43.0 255.029404 62.0 256.032593 39.0 257.035614 105.0 271.024689 132.0 272.028198 108.0 273.030396 228.0 300.027496 62.0 301.031403 79.0 302.033508 221.0 303.041199 43.0 435.09079 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331565 PEPMASS=643.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.4511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331565 SCANS=10026 51.899101 40.0 53.7644 41.0 54.9258 44.0 59.012402 475.0 63.4916 57.0 71.012398 210.0 78.8825 43.0 78.957603 48.0 79.850502 44.0 84.988998 999.0 89.022903 360.0 92.926697 50.0 95.903099 45.0 101.023003 308.0 119.033501 103.0 119.975197 47.0 127.468597 50.0 130.529907 45.0 137.911407 50.0 152.9944 490.0 163.867996 43.0 174.699493 46.0 179.054504 100.0 213.052994 159.0 240.285202 46.0 241.217102 60.0 255.233795 196.0 279.231812 323.0 281.247986 324.0 282.252686 64.0 283.262909 180.0 284.267212 73.0 295.227692 57.0 303.232605 354.0 304.236206 59.0 305.215088 61.0 305.250488 88.0 306.252014 50.0 311.222412 83.0 325.200592 59.0 327.217987 179.0 339.200195 409.0 341.108887 343.0 345.22641 68.0 480.441315 54.0 481.446808 266.0 503.579498 52.0 607.459106 99.0 643.294312 52.0 643.487671 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331566 PEPMASS=345.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 166.0031 Da; putative annotation: N/A; putative formula: C4H7O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331566 SCANS=10027 59.013302 297.0 62.3195 27.0 69.033997 35.0 71.013397 399.0 72.992699 54.0 85.028999 55.0 87.008598 94.0 89.0242 471.0 99.009003 183.0 101.024399 230.0 113.0243 160.0 119.034897 170.0 121.029602 104.0 123.045303 257.0 135.044495 93.0 139.002899 37.0 143.034698 77.0 161.045898 114.0 165.055603 113.0 179.056305 983.0 309.082703 999.0 345.059113 321.0 345.118591 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331567 PEPMASS=503.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curcumin CollisionEnergy:102040 (delta mass: 135.9757 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331567 SCANS=10028 57.207199 50.0 58.975399 50.0 66.191101 54.0 66.323303 44.0 68.290199 49.0 93.154297 61.0 96.9589 160.0 112.984497 999.0 131.946106 57.0 134.036102 298.0 146.242401 61.0 149.059998 947.0 158.036499 85.0 173.059998 702.0 175.039703 155.0 201.019302 422.0 208.302307 61.0 217.0504 465.0 285.035187 115.0 289.498688 68.0 350.080109 210.0 367.1185 372.0 389.101288 294.0 503.341003 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331568 PEPMASS=207.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E5:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331568 SCANS=10029 59.0131 125.0 65.888702 87.0 68.593102 82.0 69.6241 69.0 71.013199 119.0 72.9925 96.0 73.028999 106.0 73.830002 81.0 109.029404 396.0 121.029404 200.0 136.016403 514.0 145.029297 270.0 150.333603 85.0 151.040207 226.0 161.046097 136.0 163.039902 999.0 164.011398 194.0 166.910797 95.0 189.020004 102.0 192.007294 131.0 207.030106 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331569 PEPMASS=737.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pagoside (delta mass: 246.0644 Da; putative annotation: N/A; putative formula: C12H10N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8337:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331569 SCANS=10030 119.0495 65.0 121.0662 35.0 145.029495 14.0 147.045105 226.0 148.049103 12.0 161.046494 18.0 163.040604 721.0 164.043304 26.0 223.1138 11.0 267.1026 11.0 311.092987 493.0 312.096588 53.0 327.108795 25.0 491.156311 999.0 492.160706 133.0 493.161713 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331570 PEPMASS=653.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 474.3712 Da; putative annotation: N/A; putative formula: C30H50O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:3581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331570 SCANS=10031 59.013302 790.0 61.9874 143.0 71.012901 477.0 85.043602 85.0 89.0242 622.0 97.065598 110.0 101.0242 146.0 111.081497 145.0 112.985703 202.0 113.024498 155.0 115.076103 87.0 119.034698 103.0 123.082001 125.0 125.097 999.0 125.112999 87.0 141.576202 97.0 171.103302 167.0 179.057495 326.0 183.139404 199.0 187.098297 788.0 200.026596 91.0 212.762604 90.0 227.127808 117.0 253.920303 99.0 255.815308 115.0 261.785614 87.0 297.245789 144.0 336.286896 94.0 336.33371 94.0 504.868286 100.0 541.575989 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331571 PEPMASS=1187.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 594.2699 Da; putative annotation: N/A; putative formula: C32H42N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C9:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331571 SCANS=10032 58.668201 168.0 72.020599 193.0 74.841003 181.0 85.227699 185.0 91.717796 200.0 148.870804 198.0 263.227386 201.0 299.168091 596.0 338.40271 200.0 399.407288 238.0 461.221893 532.0 593.26001 999.0 1049.218262 253.0 1132.150391 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331572 PEPMASS=476.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 307.1071 Da; putative annotation: N/A; putative formula: C16H13N5O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool8_20230523072411:scan:3401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331572 SCANS=10033 73.028297 18.0 79.054199 18.0 80.049599 23.0 115.039101 20.0 123.044098 999.0 124.038803 38.0 124.048103 29.0 149.024002 25.0 151.0392 626.0 152.042206 27.0 163.063705 27.0 167.034302 10.0 173.081207 18.0 178.086395 16.0 195.029602 111.0 222.076202 32.0 300.096802 12.0 431.171509 15.0 432.174896 325.0 433.179199 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331573 PEPMASS=537.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 358.2745 Da; putative annotation: N/A; putative formula: C19H39N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331573 SCANS=10034 55.019001 18.0 59.014099 436.0 59.703602 49.0 60.306 15.0 71.014198 244.0 73.0299 87.0 80.9786 15.0 83.014297 16.0 85.0298 77.0 87.008904 22.0 89.024696 286.0 91.666397 14.0 95.014099 30.0 101.024902 353.0 101.033096 30.0 113.024902 172.0 119.035599 126.0 123.081802 17.0 123.6036 18.0 143.035904 17.0 155.107498 18.0 159.030701 32.0 161.046295 47.0 179.058197 24.0 187.135498 23.0 201.150299 25.0 216.136002 18.0 231.161194 43.0 235.175903 16.0 294.531189 17.0 300.065186 26.0 317.067413 42.0 332.089996 39.0 345.265686 52.0 349.0354 37.0 357.138 19.0 357.264008 37.0 368.967285 16.0 375.276398 538.0 388.679413 15.0 477.236511 22.0 495.253601 19.0 519.331482 18.0 537.224182 22.0 537.330688 999.0 537.43573 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331574 PEPMASS=1017.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 838.2513 Da; putative annotation: N/A; putative formula: C48H30N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331574 SCANS=10035 59.012402 863.0 69.032997 360.0 71.012299 567.0 73.028198 83.0 85.027802 125.0 89.022903 596.0 89.242798 70.0 95.048698 999.0 97.027603 81.0 101.023102 525.0 113.023003 578.0 119.033501 232.0 121.064301 512.0 125.023003 194.0 143.034393 106.0 147.079803 140.0 161.044205 197.0 178.448593 82.0 179.055496 242.0 187.097504 168.0 191.072205 90.0 201.697998 77.0 209.079803 140.0 221.066498 396.0 249.651199 76.0 256.992188 75.0 267.593903 71.0 269.077911 77.0 291.176788 86.0 369.098389 567.0 383.122498 125.0 627.576782 117.0 957.953186 95.0 1002.469421 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331575 PEPMASS=760.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 220.0254 Da; putative annotation: N/A; putative formula: C8H16O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_3:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331575 SCANS=10036 73.851501 38.0 78.957397 171.0 96.9683 74.0 97.174301 38.0 150.238998 46.0 158.924805 104.0 160.182602 40.0 181.197998 42.0 192.989899 48.0 211.002197 75.0 272.958313 223.0 300.774902 42.0 328.043915 507.0 346.053802 386.0 408.008514 192.0 426.023987 248.0 540.053711 999.0 541.055481 100.0 558.062683 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331576 PEPMASS=677.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 484.3215 Da; putative annotation: N/A; putative formula: C29H45N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:7733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331576 SCANS=10037 53.008999 81.0 59.012299 129.0 62.086201 75.0 69.952301 90.0 70.767601 75.0 71.012299 236.0 72.991501 397.0 76.977097 89.0 80.481903 86.0 85.027901 177.0 89.023003 108.0 92.109001 514.0 92.908401 88.0 95.0131 87.0 101.023102 129.0 103.002197 238.0 113.023102 490.0 126.299896 87.0 131.033798 188.0 144.317307 95.0 193.0345 999.0 193.050095 102.0 259.810394 96.0 266.459503 95.0 292.596008 88.0 333.471588 90.0 363.972809 90.0 378.440613 100.0 630.870483 124.0 677.358826 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331577 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 314.1728 Da; putative annotation: N/A; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331577 SCANS=10038 55.018902 31.0 57.7029 30.0 59.013901 428.0 60.050499 30.0 63.794701 28.0 64.324402 33.0 66.9505 33.0 70.608498 32.0 71.013901 276.0 73.029503 111.0 78.507797 38.0 81.0345 68.0 83.594398 34.0 85.029602 81.0 86.060699 34.0 89.024597 120.0 91.018898 118.0 101.0242 135.0 107.014 319.0 107.0298 31.0 108.021896 356.0 109.029701 66.0 110.028801 33.0 113.024597 42.0 113.576401 37.0 123.045197 275.0 125.024597 162.0 151.003403 98.0 151.676498 35.0 152.011597 121.0 161.044601 43.0 167.035095 999.0 208.539093 38.0 245.787399 48.0 466.183899 74.0 481.209686 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331578 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 148.0888 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331578 SCANS=10039 53.233898 56.0 55.0177 58.0 56.563702 59.0 56.7229 64.0 59.012501 999.0 69.3321 60.0 70.031502 264.0 71.012497 923.0 71.922302 57.0 73.024399 64.0 73.028 312.0 78.957703 109.0 85.028297 347.0 89.023102 227.0 91.5728 69.0 95.012398 71.0 96.778297 82.0 99.007896 76.0 101.023102 516.0 111.565201 62.0 113.023003 348.0 119.033699 74.0 125.082603 66.0 159.028198 71.0 161.044006 327.0 165.0896 68.0 183.561798 66.0 188.594894 59.0 210.392395 66.0 327.11261 103.0 327.144501 209.0 327.179688 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331579 PEPMASS=146.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 57.0026 Da; putative annotation: N/A; putative formula: C2H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Ctrl_D9_3:scan:4193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331579 SCANS=10040 50.127899 87.0 50.166302 94.0 54.491199 96.0 57.033298 240.0 59.012501 999.0 60.148399 82.0 61.987 357.0 63.479 102.0 69.165298 111.0 69.224998 87.0 70.403503 115.0 71.012497 287.0 71.107697 96.0 72.991898 124.0 75.007401 231.0 83.012497 278.0 85.028297 140.0 87.0075 148.0 89.0233 130.0 96.201599 115.0 99.007599 277.0 102.947403 257.0 115.002197 226.0 127.002403 192.0 129.017899 253.0 142.949097 104.0 145.013199 162.0 146.080994 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331580 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 256.1681 Da; putative annotation: N/A; putative formula: C15H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331580 SCANS=10041 50.090698 74.0 52.726799 65.0 57.0331 106.0 59.012501 935.0 71.012398 709.0 72.991699 613.0 73.028 215.0 75.007401 446.0 85.028099 903.0 85.530899 80.0 87.007401 411.0 89.023201 288.0 95.012299 222.0 99.007698 183.0 101.023003 200.0 103.002197 233.0 111.080002 151.0 113.023003 999.0 115.002403 107.0 127.9039 91.0 138.520004 84.0 157.0121 157.0 193.034897 212.0 229.087204 240.0 232.565399 102.0 243.0681 97.0 273.076996 291.0 273.1138 273.0 369.097412 159.0 369.576904 107.0 449.200989 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331581 PEPMASS=239.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Haematommic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331581 SCANS=10042 61.4035 16.0 69.033203 30.0 77.037697 19.0 79.053703 24.0 81.032997 20.0 86.578796 14.0 93.033203 47.0 95.012497 17.0 95.048798 50.0 105.033096 46.0 107.048698 30.0 108.020302 154.0 121.028 15.0 123.034599 35.0 123.043602 753.0 123.079597 15.0 125.022903 54.0 135.043701 17.0 136.015305 50.0 137.022705 55.0 150.030701 57.0 151.038696 722.0 151.074295 18.0 152.009903 27.0 157.289093 14.0 163.039398 16.0 163.728897 15.0 167.0336 33.0 179.031998 28.0 195.010498 35.0 195.028793 999.0 195.065598 32.0 196.031693 17.0 221.008102 22.0 239.019104 347.0 239.054092 86.0 239.092407 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331582 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 60.0251 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:13474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331582 SCANS=10043 74.029503 39.0 88.038803 21.0 88.047401 50.0 108.021004 39.0 122.036797 42.0 130.087494 207.0 135.043198 40.0 141.073593 36.0 145.035507 18.0 147.044403 88.0 148.054092 139.0 157.063904 62.0 159.048203 86.0 160.050995 19.0 161.019806 39.0 161.061005 39.0 171.047897 40.0 172.0513 75.0 173.060196 90.0 185.059204 114.0 186.068405 62.0 186.080704 31.0 191.059006 31.0 197.058899 32.0 198.065796 21.0 198.074493 80.0 199.082199 64.0 222.0672 23.0 235.069901 116.0 237.091293 246.0 238.094193 64.0 244.088501 24.0 248.082001 78.0 249.088394 114.0 261.207611 129.0 263.108185 999.0 263.193512 37.0 264.111206 523.0 265.124603 19.0 279.208801 76.0 280.217499 25.0 288.199188 52.0 305.173309 113.0 305.195099 206.0 305.219391 40.0 323.167694 41.0 323.200714 137.0 323.209015 20.0 323.218506 197.0 323.243408 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331583 PEPMASS=457.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 212.1528 Da; putative annotation: N/A; putative formula: C11H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331583 SCANS=10044 74.023399 19.0 82.028503 36.0 88.039101 41.0 91.799698 10.0 98.023499 10.0 112.039001 18.0 114.055099 10.0 116.070602 351.0 127.050201 74.0 127.086502 38.0 128.034195 999.0 129.102295 73.0 130.086304 142.0 155.081604 14.0 155.117798 14.0 157.133804 49.0 161.024094 18.0 166.086594 59.0 171.076706 14.0 183.113205 370.0 183.148895 11.0 185.164993 10.0 201.1241 13.0 209.092606 59.0 211.144806 40.0 227.1035 440.0 228.170898 32.0 229.155106 25.0 256.203308 20.0 457.268707 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331584 PEPMASS=318.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Gly-Leu (delta mass: 74.0365 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331584 SCANS=10045 65.360802 77.0 72.402298 71.0 74.0233 69.0 75.150902 66.0 75.488503 75.0 79.7341 63.0 82.825104 64.0 85.039001 72.0 87.055298 91.0 91.800201 74.0 92.998497 65.0 105.401398 72.0 113.034401 112.0 122.8032 77.0 130.086105 999.0 143.117798 968.0 157.060196 138.0 157.226501 66.0 181.981995 89.0 200.139694 868.0 230.214401 87.0 244.129196 490.0 273.446686 89.0 288.156586 484.0 318.546814 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331585 PEPMASS=455.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 302.1362 Da; putative annotation: N/A; putative formula: C14H22O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331585 SCANS=10046 50.574402 18.0 51.0438 23.0 55.4925 21.0 59.012402 154.0 64.020103 23.0 71.012497 122.0 73.028198 54.0 83.012497 41.0 85.027901 87.0 89.023003 114.0 95.012398 78.0 101.023003 133.0 102.139397 25.0 108.020401 672.0 109.028099 355.0 113.023102 66.0 121.246498 21.0 121.743202 22.0 123.007103 47.0 123.0438 34.0 133.028503 49.0 134.036697 44.0 135.043701 82.0 141.204102 24.0 145.028503 57.0 147.325302 25.0 152.0103 999.0 153.018295 299.0 157.086304 124.0 160.015198 197.0 161.0233 254.0 163.038406 31.0 175.039093 268.0 179.033493 37.0 193.050598 29.0 201.091705 30.0 230.244598 28.0 275.128601 46.0 409.149292 151.0 455.149811 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331586 PEPMASS=795.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 614.2579 Da; putative annotation: N/A; putative formula: C32H43N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331586 SCANS=10047 57.033901 16.0 59.013302 404.0 69.034203 250.0 71.013199 208.0 72.9925 24.0 73.029297 156.0 83.013496 23.0 85.028999 125.0 87.008598 74.0 87.044502 20.0 89.024399 200.0 93.034103 17.0 94.042503 46.0 97.029503 22.0 101.024498 360.0 103.040199 117.0 107.050499 16.0 109.066299 371.0 111.045097 18.0 113.024803 392.0 115.0401 59.0 119.035103 88.0 124.016098 15.0 125.024498 57.0 127.040199 34.0 131.035294 68.0 135.0448 272.0 143.035202 92.0 145.0504 46.0 153.055801 999.0 163.061905 230.0 205.070999 129.0 239.129303 19.0 247.084503 14.0 381.137604 30.0 449.19989 86.0 527.200928 24.0 595.259583 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331587 PEPMASS=587.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 406.1414 Da; putative annotation: N/A; putative formula: C19H27N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331587 SCANS=10048 83.013802 31.0 93.034599 54.0 124.016701 13.0 138.032303 11.0 139.0401 22.0 152.011597 54.0 165.019394 35.0 166.027206 231.0 178.027206 31.0 181.050705 999.0 181.059799 21.0 181.064804 16.0 193.050705 150.0 202.078796 141.0 202.095901 34.0 202.100601 20.0 254.058594 14.0 269.082001 20.0 287.09259 752.0 293.212402 41.0 299.09259 26.0 587.151123 12.0 587.19281 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331588 PEPMASS=481.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 302.2087 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331588 SCANS=10049 52.624599 166.0 55.449501 139.0 59.013 999.0 59.475101 196.0 67.348 165.0 71.013199 469.0 71.811401 158.0 73.0289 244.0 85.028801 200.0 89.023903 346.0 91.325699 153.0 96.535896 158.0 101.024002 696.0 113.024399 233.0 122.6091 209.0 145.741592 161.0 193.947495 202.0 236.180099 186.0 319.213806 434.0 481.264587 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331589 PEPMASS=353.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 160.0367 Da; putative annotation: ""GLUCONO-1,5-LACTONE""; putative formula: C6H8O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331589 SCANS=10050 70.102402 116.0 71.012001 613.0 72.398102 91.0 72.991501 493.0 73.028 434.0 75.007103 179.0 75.722801 119.0 80.3601 101.0 85.027702 762.0 87.007202 456.0 89.022697 219.0 89.100899 107.0 95.012199 194.0 99.007301 249.0 101.022903 302.0 103.002197 259.0 111.007301 231.0 113.022903 999.0 128.557999 118.0 129.018005 389.0 131.033096 206.0 149.615204 103.0 175.024399 261.0 193.034607 250.0 207.835007 129.0 260.210999 111.0 335.060394 116.0 353.071686 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331590 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 238.084 Da; putative annotation: Phenyl-beta-glucopyranoside; putative formula: C12H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331590 SCANS=10051 52.905102 119.0 56.407398 99.0 59.012501 999.0 69.167603 552.0 69.1717 329.0 71.012497 282.0 83.012299 122.0 84.5326 118.0 85.028397 215.0 89.0233 181.0 96.777397 328.0 101.023003 186.0 113.022797 157.0 148.891205 133.0 157.940598 111.0 159.915604 129.0 162.571899 127.0 174.4431 106.0 255.087402 430.0 311.114288 289.0 417.123688 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331591 PEPMASS=709.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 560.2243 Da; putative annotation: Methyl 3-ethenyl-4-[[6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate; putative formula: C29H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331591 SCANS=10052 50.964699 39.0 54.308899 44.0 59.012798 126.0 64.368896 37.0 65.184303 38.0 71.012802 464.0 73.028397 189.0 85.028503 211.0 87.007797 73.0 89.023499 272.0 92.837097 42.0 93.849503 38.0 101.023499 432.0 113.023201 357.0 114.817902 48.0 128.033997 184.0 131.034103 674.0 149.044403 206.0 191.055603 154.0 203.055405 236.0 222.257507 71.0 228.634995 39.0 233.066406 76.0 245.066101 251.0 251.075195 50.0 263.077393 999.0 300.627686 42.0 323.099487 48.0 335.098206 289.0 377.106506 90.0 395.11969 672.0 395.172913 32.0 455.1427 91.0 467.140808 407.0 703.947571 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331592 PEPMASS=335.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 160.0892 Da; putative annotation: 5-Phenylvaleric acid - 30.0 eV; putative formula: C11H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331592 SCANS=10053 51.7327 50.0 55.1973 57.0 59.013401 178.0 66.601601 57.0 67.5056 51.0 71.013603 70.0 75.008499 184.0 85.029404 322.0 87.008698 80.0 89.024399 107.0 95.013702 84.0 96.914703 50.0 99.008499 162.0 103.003601 103.0 105.163803 57.0 113.024399 999.0 115.712997 60.0 117.018997 88.0 123.432404 53.0 129.019608 91.0 142.682495 62.0 152.887497 58.0 157.014206 97.0 158.091904 55.0 159.081299 620.0 172.021896 59.0 175.024796 158.0 219.891602 67.0 229.047897 56.0 255.065903 97.0 284.512512 62.0 297.699707 60.0 335.113586 261.0 335.147797 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331593 PEPMASS=403.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 224.1431 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331593 SCANS=10054 59.014099 999.0 71.014198 608.0 73.029701 318.0 85.029701 214.0 89.024696 441.0 101.024803 576.0 102.028099 176.0 113.024696 257.0 114.028603 131.0 119.035797 186.0 223.136505 145.0 224.138 388.0 241.146896 390.0 242.149002 900.0 386.187714 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331594 PEPMASS=683.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1996 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331594 SCANS=10055 58.005299 14.0 59.013199 86.0 71.013397 149.0 73.028999 20.0 85.029198 29.0 87.0084 26.0 89.0242 214.0 95.013702 12.0 101.024399 165.0 113.024498 110.0 116.928703 11.0 119.034897 116.0 131.035004 56.0 143.035095 33.0 149.045593 11.0 161.045502 114.0 179.056107 264.0 205.086395 12.0 221.066605 255.0 263.077087 160.0 311.126404 11.0 329.138794 15.0 341.140411 29.0 521.201904 45.0 683.255981 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331595 PEPMASS=304.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 152.084 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ172_neg_1:scan:3422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331595 SCANS=10056 93.033501 10.0 107.048798 15.0 109.028397 12.0 121.028603 43.0 125.096397 38.0 133.052597 151.0 134.036407 30.0 134.041794 12.0 134.048203 23.0 134.060303 999.0 148.039703 17.0 217.159103 16.0 219.299606 48.0 233.154694 156.0 260.165802 577.0 303.137787 13.0 304.123291 26.0 304.159912 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331596 PEPMASS=453.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 304.1891 Da; putative annotation: N/A; putative formula: C16H32OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097033_n:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331596 SCANS=10057 50.800598 86.0 57.033298 122.0 59.012402 732.0 62.0821 88.0 64.102303 100.0 67.306198 84.0 67.871101 98.0 68.3731 85.0 71.012398 954.0 73.027901 330.0 77.402702 97.0 85.027901 344.0 89.023102 530.0 95.514603 98.0 99.007401 295.0 101.022903 999.0 107.760399 94.0 112.984596 123.0 113.023003 600.0 125.023003 171.0 126.273598 100.0 149.044006 145.0 152.010101 136.0 153.018097 243.0 153.054596 367.0 156.643906 108.0 161.044296 571.0 168.900299 113.0 209.080902 129.0 321.192413 727.0 413.0271 121.0 425.691803 113.0 453.176392 118.0 453.231506 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331597 PEPMASS=272.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 78.9814 Da; putative annotation: N/A; putative formula: H2NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_10:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331597 SCANS=10058 79.956299 17.0 96.959 54.0 134.036301 74.0 149.059692 110.0 177.042099 10.0 178.026093 155.0 192.065796 33.0 193.049698 999.0 193.092804 15.0 229.016006 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331598 PEPMASS=822.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 643.3735 Da; putative annotation: N/A; putative formula: C37H49N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331598 SCANS=10059 57.4748 22.0 58.004501 26.0 59.012501 650.0 66.626999 20.0 67.586197 105.0 71.008797 25.0 71.012497 478.0 72.9916 29.0 73.028198 196.0 80.131897 18.0 83.012398 41.0 85.028099 193.0 87.007301 27.0 89.023003 120.0 95.012497 32.0 99.007698 92.0 101.023102 529.0 103.038597 80.0 113.023102 243.0 119.033401 54.0 143.0336 53.0 143.840393 20.0 159.028702 89.0 161.044403 466.0 163.059799 58.0 250.899399 19.0 328.782288 21.0 333.193787 19.0 468.312988 33.0 570.344482 246.0 630.36908 25.0 716.4021 382.0 776.422913 999.0 822.423523 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331599 PEPMASS=553.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.3018 Da; putative annotation: N/A; putative formula: C18H34N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331599 SCANS=10060 51.484402 103.0 52.198502 106.0 53.158401 93.0 53.326698 99.0 54.3158 119.0 56.1143 101.0 59.013199 563.0 61.9879 168.0 63.580101 114.0 68.166603 114.0 69.675102 108.0 71.011803 95.0 71.013397 999.0 71.497803 121.0 73.028999 411.0 78.851402 139.0 79.406799 131.0 83.013496 229.0 85.029198 226.0 89.0243 811.0 97.861198 126.0 99.008797 210.0 101.0243 902.0 102.027397 132.0 108.860802 129.0 110.385696 147.0 113.024498 452.0 119.034798 211.0 125.054001 122.0 134.634506 163.0 141.967697 142.0 158.604401 123.0 161.045197 229.0 162.502396 122.0 177.163895 128.0 180.860107 148.0 185.096802 159.0 207.964798 146.0 227.129196 230.0 300.33371 156.0 301.673096 152.0 356.497192 152.0 370.149902 149.0 507.352386 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331600 PEPMASS=434.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 255.1549 Da; putative annotation: N/A; putative formula: C8H17N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:7812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331600 SCANS=10061 59.013199 733.0 63.635799 63.0 71.013298 484.0 85.029198 133.0 89.024101 991.0 89.674599 70.0 90.027496 81.0 91.913696 141.0 93.034401 90.0 95.013802 71.0 95.050003 857.0 101.0243 326.0 113.024399 363.0 115.074699 67.0 119.034897 389.0 120.245598 69.0 121.029297 342.0 123.008698 80.0 125.0243 307.0 127.0765 255.0 133.102203 138.0 135.030106 191.0 143.034698 98.0 147.044998 137.0 160.925201 70.0 161.0457 180.0 169.014099 796.0 169.626999 63.0 177.019196 67.0 179.056 265.0 185.343994 69.0 186.056 78.0 191.034302 79.0 191.056 602.0 211.076508 130.0 217.086899 999.0 218.0905 92.0 227.128006 101.0 249.113007 117.0 251.019699 75.0 268.88031 63.0 289.0354 86.0 299.057007 109.0 300.999695 97.0 317.066101 153.0 332.923615 64.0 334.058289 78.0 365.049194 96.0 389.087006 78.0 397.075714 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331601 PEPMASS=1021.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cecropiacic acid (delta mass: 504.3442 Da; putative annotation: N/A; putative formula: C34H50O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run643:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331601 SCANS=10062 202.078796 47.0 377.285095 17.0 395.295502 15.0 421.274689 38.0 429.337006 16.0 439.285187 201.0 455.316406 310.0 473.327087 119.0 499.306396 27.0 517.316528 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331602 PEPMASS=433.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 79.9546 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_14:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331602 SCANS=10063 77.305603 24.0 86.645599 22.0 91.705902 23.0 135.043198 241.0 137.022598 29.0 173.043701 467.0 179.033401 839.0 191.054398 999.0 203.063797 36.0 255.067795 25.0 353.08609 740.0 415.036285 25.0 433.04129 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331603 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Pyrrole-3,4-dicarboxylic acid (delta mass: 88.0636 Da; putative annotation: N/A; putative formula: C3H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331603 SCANS=10064 59.012798 121.0 66.033897 345.0 66.037598 29.0 67.029099 25.0 72.992203 37.0 74.023697 51.0 81.044701 62.0 84.044296 16.0 88.039597 18.0 89.023499 26.0 91.029099 62.0 97.930298 19.0 98.023697 19.0 100.039497 54.0 101.042603 22.0 101.071098 16.0 109.039703 999.0 109.048401 32.0 110.015198 23.0 110.023804 490.0 110.034798 78.0 112.030502 27.0 112.039398 597.0 114.055 41.0 126.055199 20.0 128.034103 141.0 136.076797 19.0 138.054901 24.0 152.034195 22.0 152.045807 93.0 153.9991 23.0 154.013794 789.0 154.050201 46.0 154.086197 45.0 155.019302 18.0 168.065994 42.0 180.066101 131.0 182.045105 28.0 198.003799 252.0 198.076904 54.0 198.125702 40.0 198.149704 42.0 224.056198 86.0 224.312302 20.0 225.149994 34.0 241.9953 82.0 242.067596 185.0 242.083099 85.0 242.115494 41.0 242.175095 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331604 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331604 SCANS=10065 54.208099 264.0 59.012699 896.0 61.987301 542.0 63.762501 286.0 71.012802 886.0 85.028198 274.0 87.007599 791.0 89.023399 528.0 100.286301 293.0 103.8209 266.0 113.023697 361.0 115.919998 582.0 133.566299 276.0 248.971802 537.0 249.096497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331605 PEPMASS=780.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 631.1907 Da; putative annotation: N/A; putative formula: C33H34N3O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331605 SCANS=10066 59.012699 381.0 71.012802 524.0 73.028801 238.0 85.028503 375.0 89.023399 999.0 101.023598 551.0 107.948898 272.0 113.023499 451.0 128.034607 334.0 131.034302 524.0 149.8582 231.0 150.157196 271.0 220.754898 603.0 257.109894 258.0 272.481415 300.0 294.976501 251.0 359.115692 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331606 PEPMASS=372.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 223.0478 Da; putative annotation: N/A; putative formula: C10H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:3406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331606 SCANS=10067 51.040001 208.0 53.500401 228.0 59.012798 379.0 61.987499 477.0 67.621498 251.0 71.012497 338.0 73.4991 232.0 74.023598 961.0 82.680199 222.0 89.0233 999.0 113.0243 307.0 115.002403 524.0 128.034302 967.0 149.044907 335.0 155.513199 257.0 223.167999 304.0 243.407104 241.0 328.152008 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331607 PEPMASS=363.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 168.0281 Da; putative annotation: N/A; putative formula: C5H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331607 SCANS=10068 59.013 15.0 71.0131 11.0 75.008102 80.0 87.008202 21.0 89.024002 12.0 96.959801 724.0 99.008499 15.0 111.008698 48.0 124.007103 78.0 124.015297 33.0 126.003197 10.0 129.019501 44.0 145.014099 10.0 152.002197 45.0 153.030396 31.0 159.029694 10.0 166.018295 23.0 167.020996 999.0 168.025604 31.0 177.040405 60.0 191.019608 16.0 194.927399 114.0 195.050995 794.0 195.992203 29.0 196.028503 205.0 196.054306 29.0 241.976395 18.0 243.061905 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331608 PEPMASS=582.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 403.0686 Da; putative annotation: N/A; putative formula: C14H17N3O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331608 SCANS=10069 50.726501 36.0 50.957298 39.0 57.034599 65.0 59.013901 535.0 69.034698 70.0 71.014 838.0 73.025497 53.0 73.029503 267.0 83.013802 98.0 85.029701 173.0 87.008904 89.0 89.024498 422.0 95.014 64.0 97.029701 278.0 97.344597 46.0 99.008598 62.0 101.024597 643.0 106.625099 50.0 113.024597 172.0 114.056198 181.0 115.040703 60.0 119.035202 174.0 125.023697 52.0 143.035599 238.0 161.045593 999.0 161.058197 27.0 179.050598 694.0 188.736206 50.0 216.341095 68.0 221.046402 772.0 246.037994 45.0 263.039612 168.0 281.049408 63.0 304.827087 77.0 375.878815 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331609 PEPMASS=1550.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 759.5789 Da; putative annotation: N/A; putative formula: C43H78N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331609 SCANS=10070 140.0121 41.0 196.038193 30.0 229.196198 23.0 283.268005 356.0 284.271912 16.0 327.233612 197.0 328.2388 14.0 480.310211 41.0 790.540771 999.0 791.543213 107.0 1550.119263 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331610 PEPMASS=511.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 350.2301 Da; putative annotation: N/A; putative formula: C17H34O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:12069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331610 SCANS=10071 51.012299 20.0 51.426399 19.0 55.636398 18.0 57.033699 37.0 59.013 415.0 59.8606 16.0 61.935699 19.0 71.0131 488.0 72.016403 40.0 72.992302 23.0 73.028801 312.0 83.013199 178.0 85.0289 280.0 87.008202 32.0 87.7743 22.0 89.023804 94.0 90.022102 26.0 91.913002 48.0 94.847099 23.0 99.008301 104.0 101.024002 999.0 102.027496 29.0 103.039597 45.0 112.985397 113.0 113.0242 351.0 122.342003 25.0 125.0243 69.0 129.019196 22.0 143.034897 45.0 150.544693 23.0 159.029602 106.0 161.045303 266.0 164.217407 25.0 179.135406 23.0 207.537399 20.0 240.560593 26.0 259.810913 23.0 275.761688 25.0 319.212311 815.0 320.21579 153.0 333.227692 30.0 344.304504 27.0 367.953796 22.0 463.783691 23.0 465.270111 448.0 465.302185 42.0 466.273407 71.0 491.027588 29.0 491.063507 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331611 PEPMASS=653.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 312.2675 Da; putative annotation: N/A; putative formula: C20H32N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331611 SCANS=10072 71.014 313.0 78.8592 23.0 83.014397 23.0 85.029999 41.0 87.009598 52.0 89.025101 279.0 101.025398 195.0 113.025703 177.0 116.309898 21.0 119.036102 136.0 130.183105 21.0 131.034698 24.0 143.034607 43.0 145.244293 21.0 161.044998 54.0 178.609695 23.0 179.054306 140.0 181.051697 25.0 194.397003 26.0 283.264587 999.0 297.281403 41.0 323.096985 182.0 341.108612 499.0 411.261902 26.0 598.708313 25.0 607.37323 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331612 PEPMASS=419.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 254.0995 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:4965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331612 SCANS=10073 71.012299 18.0 71.012802 33.0 71.013397 40.0 71.014 34.0 71.014503 20.0 72.991402 19.0 72.991997 48.0 72.9925 79.0 72.993103 79.0 72.993698 50.0 72.994301 19.0 75.006302 50.0 75.006897 201.0 75.0075 437.0 75.008102 690.0 75.008698 706.0 75.0093 460.0 75.010002 226.0 75.010597 65.0 75.0112 23.0 75.011803 18.0 87.008301 26.0 87.009102 26.0 87.009804 18.0 129.016495 27.0 129.017899 57.0 129.019302 69.0 129.020706 48.0 129.022095 23.0 131.602203 18.0 147.028702 27.0 147.030396 27.0 147.031998 19.0 165.033203 64.0 165.035202 275.0 165.037201 606.0 165.0392 962.0 165.041199 999.0 165.043198 660.0 165.045197 333.0 165.047195 102.0 165.049301 35.0 165.0513 22.0 170.730301 18.0 176.011993 18.0 328.099792 19.0 335.505005 21.0 335.510895 20.0 348.29071 20.0 348.296906 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331613 PEPMASS=493.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Populoside (delta mass: 46.0069 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331613 SCANS=10074 123.045197 15.0 134.037399 16.0 135.045197 98.0 161.024399 133.0 161.045593 14.0 179.035004 441.0 202.078796 17.0 285.076996 87.0 315.171295 15.0 323.077393 11.0 445.208405 17.0 446.211914 13.0 447.1297 999.0 447.213806 210.0 493.211304 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331614 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 76.0315 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_506:scan:8021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331614 SCANS=10075 65.039101 142.0 65.042297 11.0 67.018501 51.0 75.023697 16.0 93.0345 267.0 115.055397 999.0 117.034599 33.0 119.050697 11.0 139.055496 11.0 141.070496 13.0 143.050201 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331615 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_9:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331615 SCANS=10076 55.549099 15.0 71.366898 96.0 73.027901 124.0 83.048698 25.0 85.027901 20.0 93.032799 305.0 94.979202 119.0 96.730499 28.0 96.736 24.0 96.959297 19.0 98.941299 18.0 99.007599 43.0 99.044098 23.0 109.028297 27.0 111.044296 233.0 135.172195 17.0 137.023407 215.0 143.033707 25.0 155.034607 146.0 157.615601 20.0 171.010803 24.0 173.044296 698.0 188.985001 19.0 214.964493 158.0 215.000305 19.0 232.975098 136.0 233.153595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331616 PEPMASS=327.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 152.0449 Da; putative annotation: N/A; putative formula: C4H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331616 SCANS=10077 57.033001 43.0 59.004501 10.0 59.009102 19.0 59.012402 273.0 71.012398 142.0 72.9916 49.0 73.027802 14.0 74.023102 15.0 75.007202 175.0 79.9561 16.0 80.9636 19.0 83.0121 14.0 85.027901 406.0 87.007103 85.0 89.022903 78.0 95.0121 127.0 99.007103 209.0 101.022697 21.0 103.002098 69.0 107.048599 999.0 108.052101 14.0 113.022697 832.0 115.001801 56.0 116.926804 18.0 117.017403 83.0 126.000298 45.0 129.017502 64.0 133.027695 18.0 151.0383 766.0 152.042801 17.0 157.012497 25.0 175.0233 165.0 193.033707 35.0 207.911896 27.0 212.001007 31.0 215.0 13.0 217.979706 10.0 225.921494 18.0 247.085999 20.0 267.932709 15.0 283.080688 41.0 285.944794 17.0 326.948914 16.0 327.070801 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331617 PEPMASS=537.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 356.1155 Da; putative annotation: N/A; putative formula: C16H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097065_n:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331617 SCANS=10078 59.012402 999.0 71.012398 528.0 72.9916 32.0 73.027901 243.0 81.032898 42.0 83.012299 34.0 85.028099 143.0 87.007202 31.0 89.023003 474.0 93.050697 24.0 97.028 81.0 101.023102 582.0 103.038696 361.0 113.023201 41.0 114.743301 28.0 115.038498 40.0 119.033798 195.0 125.023003 448.0 127.039101 56.0 143.033905 67.0 145.050003 68.0 153.018402 55.0 153.508408 27.0 154.394501 28.0 163.059998 299.0 168.041595 168.0 175.717102 27.0 183.065598 113.0 205.072098 28.0 210.740204 29.0 247.082901 109.0 292.904602 27.0 307.10379 214.0 342.076691 39.0 357.098206 170.0 523.645081 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331618 PEPMASS=421.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 162.0436 Da; putative annotation: N/A; putative formula: C8H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331618 SCANS=10079 59.012501 16.0 71.012497 31.0 78.957703 150.0 79.955902 39.0 80.963799 62.0 85.028297 11.0 87.007401 26.0 96.958801 999.0 96.967796 60.0 98.954697 16.0 101.023102 28.0 113.0233 28.0 138.969696 50.0 150.969406 13.0 150.979599 15.0 166.964493 13.0 180.979996 11.0 210.991699 11.0 241.002197 490.0 242.005203 31.0 259.012787 62.0 337.079102 32.0 348.850311 13.0 421.066986 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331619 PEPMASS=279.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331619 SCANS=10080 57.033798 37.0 59.013 74.0 96.958702 37.0 103.054199 271.0 115.038803 38.0 119.048897 164.0 122.749802 22.0 147.044403 615.0 163.039505 48.0 191.034393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331620 PEPMASS=409.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 83.9542 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331620 SCANS=10081 61.987202 26.0 96.959297 26.0 183.011307 37.0 273.207001 39.0 325.184113 999.0 326.1875 77.0 339.200104 29.0 340.202789 321.0 341.198395 122.0 342.198303 14.0 409.268097 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331621 PEPMASS=1045.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 866.4155 Da; putative annotation: N/A; putative formula: C54H54N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:12926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331621 SCANS=10082 50.597401 93.0 55.077801 118.0 55.399399 89.0 59.013199 750.0 61.044399 122.0 71.013298 427.0 73.7845 108.0 87.008499 380.0 89.024101 999.0 91.913902 394.0 92.339104 95.0 92.462097 107.0 101.024399 785.0 102.921898 120.0 113.0243 582.0 115.426598 109.0 119.034897 221.0 125.024597 258.0 131.034607 195.0 133.237198 105.0 143.034897 277.0 161.045898 286.0 168.439102 149.0 171.102798 137.0 179.056 305.0 180.3629 133.0 188.610794 147.0 197.085007 121.0 201.009399 112.0 221.066605 304.0 227.453995 119.0 280.929108 142.0 293.212402 321.0 327.218109 233.0 379.8797 126.0 681.406128 122.0 693.506775 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331622 PEPMASS=241.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 16.1281 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_100_1-neg:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331622 SCANS=10083 97.123703 14.0 125.048103 11.0 139.042099 12.0 152.988602 21.0 167.067093 15.0 169.071198 26.0 177.110306 28.0 179.138107 105.0 180.361206 15.0 181.079102 554.0 183.802902 18.0 195.064102 15.0 196.173203 20.0 197.093506 621.0 198.092407 46.0 209.180496 14.0 210.139099 15.0 218.835907 17.0 219.614594 11.0 223.012894 312.0 224.042297 74.0 225.0858 999.0 231.825897 30.0 241.151703 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331623 PEPMASS=550.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Lactoylglutathione (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331623 SCANS=10084 96.968002 88.0 99.055901 24.0 197.0578 67.0 210.081696 52.0 215.069794 61.0 249.058899 38.0 259.024292 19.0 272.092102 79.0 288.063812 40.0 290.040314 81.0 306.072906 21.0 306.081085 165.0 306.088806 83.0 378.074585 69.0 378.099487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331624 PEPMASS=549.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 290.0399 Da; putative annotation: N/A; putative formula: C10H6N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331624 SCANS=10085 78.957397 13.0 96.969101 141.0 168.989899 21.0 199.003204 122.0 259.023102 219.0 271.023193 18.0 289.033112 999.0 549.057678 72.0 549.083191 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331625 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 172.0736 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331625 SCANS=10086 50.169601 14.0 50.970901 12.0 52.009998 14.0 55.4902 14.0 56.933998 17.0 59.013199 764.0 61.9879 21.0 71.013397 172.0 73.029198 73.0 83.013603 24.0 84.200996 17.0 85.029099 69.0 87.008797 19.0 89.0243 113.0 90.238998 18.0 96.960098 19.0 99.008904 39.0 101.024399 235.0 113.024498 122.0 119.034897 74.0 129.019501 108.0 129.056198 23.0 143.035202 27.0 147.029602 20.0 159.029694 51.0 161.032196 23.0 161.045593 444.0 175.137802 18.0 177.040802 95.0 179.056 21.0 247.118301 19.0 291.108887 999.0 351.0737 26.0 351.129486 72.0 351.183197 49.0 351.2211 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331626 PEPMASS=433.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 258.2543 Da; putative annotation: N/A; putative formula: C12H30N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:7918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331626 SCANS=10087 57.0331 33.0 59.012402 175.0 71.012398 74.0 72.9916 15.0 73.028099 10.0 75.007202 65.0 85.027901 308.0 87.007202 31.0 89.022797 23.0 95.012199 116.0 99.007103 103.0 103.001999 68.0 109.027802 65.0 113.022697 819.0 113.042099 16.0 114.0261 17.0 115.0019 25.0 117.0177 48.0 129.017502 39.0 136.014694 13.0 157.012802 19.0 163.038193 11.0 175.022995 249.0 219.533997 13.0 239.070404 13.0 257.080292 999.0 258.083405 45.0 433.110596 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331627 PEPMASS=407.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 214.0967 Da; putative annotation: N/A; putative formula: C10H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:8438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331627 SCANS=10088 50.447399 18.0 54.401402 19.0 56.504101 22.0 57.0331 33.0 59.009102 32.0 59.012299 444.0 60.670898 19.0 61.863201 18.0 64.726303 18.0 71.012398 194.0 72.991501 300.0 73.027802 82.0 75.007202 152.0 78.957397 36.0 83.048698 202.0 85.027802 276.0 87.007004 88.0 89.022697 164.0 95.0121 84.0 99.007103 97.0 100.908401 25.0 101.022697 156.0 103.001999 192.0 113.022697 971.0 115.001701 34.0 116.970299 23.0 117.0177 38.0 129.0177 56.0 131.033096 163.0 133.011902 36.0 141.014099 23.0 141.291199 23.0 152.994003 25.0 157.012497 59.0 157.953995 22.0 161.009094 146.0 163.022507 39.0 175.022995 199.0 187.111206 36.0 193.033493 999.0 221.126999 29.0 221.147797 39.0 231.101196 261.0 243.011398 39.0 325.017212 20.0 325.182892 138.0 407.131409 699.0 407.194 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331628 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331628 SCANS=10089 53.333 82.0 55.893002 67.0 59.012199 304.0 71.012199 279.0 72.9916 94.0 75.007301 81.0 78.957802 90.0 80.162903 83.0 85.028 88.0 89.022903 520.0 96.958603 999.0 96.968002 196.0 101.022797 209.0 102.6381 82.0 113.023102 251.0 129.378998 97.0 138.031097 265.0 153.054504 308.0 157.291794 90.0 178.091599 95.0 179.055405 104.0 222.187897 91.0 225.597305 84.0 242.201706 115.0 256.92511 107.0 267.073608 202.0 288.932587 101.0 341.109802 416.0 387.098297 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331629 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 246.1832 Da; putative annotation: N/A; putative formula: C13H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331629 SCANS=10090 65.003304 33.0 71.013802 100.0 83.013802 98.0 85.029404 36.0 89.024498 113.0 93.0345 22.0 99.045097 16.0 101.024399 83.0 107.013901 104.0 108.021896 16.0 113.024399 74.0 119.035103 48.0 119.050499 20.0 121.029701 56.0 124.016602 24.0 125.024498 471.0 135.045303 42.0 137.024506 76.0 143.034698 26.0 145.029694 39.0 147.901993 28.0 147.910995 44.0 147.921295 56.0 147.930695 45.0 147.939896 40.0 149.024307 20.0 151.003799 604.0 152.011002 18.0 153.019897 20.0 160.016495 35.0 161.024597 26.0 161.045502 56.0 163.112793 31.0 168.006393 28.0 169.014404 131.0 173.502899 26.0 175.003403 42.0 177.457108 17.0 179.056198 61.0 202.050507 61.0 202.078796 719.0 202.0961 40.0 202.101105 70.0 202.107407 36.0 207.103104 19.0 235.134293 24.0 415.124512 999.0 415.155212 66.0 415.197296 640.0 415.229889 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331630 PEPMASS=1003.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-octylpentanedioic acid (delta mass: 744.4617 Da; putative annotation: N/A; putative formula: C47H60N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3033:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331630 SCANS=10091 72.141098 15.0 95.524902 24.0 114.834396 18.0 146.984894 14.0 153.134506 19.0 155.140396 134.0 171.139297 156.0 171.422104 16.0 195.138596 10.0 197.153305 999.0 198.123901 10.0 198.161194 18.0 199.136307 59.0 200.135696 14.0 215.167603 23.0 241.1436 34.0 259.154297 885.0 259.443512 15.0 260.159698 132.0 470.996796 18.0 501.312714 88.0 597.080017 15.0 627.963623 15.0 631.079712 16.0 668.228577 16.0 825.0448 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331631 PEPMASS=743.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 340.1217 Da; putative annotation: N/A; putative formula: C15H16N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_BG11_01_3289:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331631 SCANS=10092 150.028305 81.0 161.055496 125.0 165.056503 115.0 187.078506 147.0 188.086395 87.0 191.107101 57.0 241.091202 78.0 278.060699 51.0 285.156403 39.0 309.119598 65.0 311.132599 89.0 328.133698 26.0 341.141388 564.0 343.162292 92.0 401.158997 56.0 402.162598 52.0 403.172302 999.0 743.309082 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331632 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_P:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331632 SCANS=10093 57.033798 11.0 59.013 154.0 71.0131 176.0 72.992401 223.0 73.028702 42.0 75.008598 25.0 79.956802 74.0 85.028999 348.0 85.065804 22.0 87.008598 22.0 89.024002 106.0 95.013603 115.0 101.024101 65.0 103.003403 85.0 106.980598 37.0 113.024399 999.0 114.028297 30.0 115.003601 52.0 116.017899 25.0 124.007301 106.0 129.019806 21.0 131.034897 69.0 133.014008 95.0 157.014694 25.0 157.123398 192.0 175.024704 164.0 178.018494 20.0 193.035294 495.0 194.039505 11.0 198.1147 30.0 232.065704 12.0 241.119507 282.0 242.081207 13.0 242.123596 10.0 250.075699 10.0 256.092804 23.0 274.113708 36.0 308.079102 29.0 309.109985 21.0 310.13501 29.0 376.144104 114.0 377.142303 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331633 PEPMASS=455.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 129.9508 Da; putative annotation: N/A; putative formula: H-2N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14026:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331633 SCANS=10094 50.770401 25.0 56.663101 24.0 57.338699 25.0 62.707298 25.0 63.987701 26.0 74.166199 31.0 85.212303 32.0 112.984802 34.0 136.922195 33.0 183.011795 513.0 184.019806 72.0 224.090698 32.0 290.988007 72.0 325.184814 999.0 394.976593 31.0 455.142212 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331634 PEPMASS=172.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-HYDROXYQUINOLINE (delta mass: 28.0325 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331634 SCANS=10095 81.0215 499.0 108.043098 82.0 115.044998 128.0 117.052299 129.0 142.049805 236.0 144.046005 999.0 144.065002 381.0 153.996399 49.0 172.041595 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331635 PEPMASS=265.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 90.0227 Da; putative annotation: N/A; putative formula: C3H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep2:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331635 SCANS=10096 128.034698 17.0 131.025894 88.0 147.021103 377.0 149.029907 11.0 149.037094 258.0 151.659607 12.0 152.032303 12.0 152.894897 80.0 152.904602 16.0 159.057907 165.0 173.417297 87.0 175.016495 999.0 177.067703 15.0 185.036194 31.0 188.607498 13.0 190.648697 12.0 193.026794 14.0 196.884995 25.0 203.046906 303.0 221.057602 42.0 229.025894 35.0 231.5513 11.0 241.904907 12.0 242.048401 11.0 247.037994 75.0 264.361115 10.0 265.048187 977.0 265.080414 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331636 PEPMASS=267.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:5303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331636 SCANS=10097 69.034698 209.0 71.050301 364.0 107.050499 16.0 121.029602 171.0 134.037506 77.0 147.009003 44.0 149.097305 108.0 165.019806 17.0 177.092407 185.0 216.989807 12.0 221.082199 999.0 223.076797 13.0 223.134293 23.0 266.986206 56.0 267.068787 12.0 267.089111 18.0 267.105499 20.0 267.124115 56.0 267.1604 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331637 PEPMASS=673.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fusapyrone (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331637 SCANS=10098 59.012402 53.0 73.028 11.0 81.033096 95.0 83.012299 80.0 95.012398 14.0 95.048798 20.0 107.048798 40.0 108.020203 60.0 109.028 28.0 109.0644 13.0 111.0438 28.0 112.9841 12.0 121.064697 15.0 123.0802 116.0 127.075104 12.0 133.064606 60.0 151.075302 999.0 152.010696 18.0 153.054703 30.0 165.054504 30.0 166.0625 39.0 177.054993 30.0 177.091202 47.0 181.050003 38.0 187.060303 11.0 194.057693 304.0 195.065506 620.0 217.048004 43.0 226.047897 35.0 275.237701 90.0 298.105591 134.0 299.113495 70.0 301.290009 34.0 330.095703 49.0 417.302185 19.0 471.310791 38.0 501.322205 228.0 579.328491 13.0 597.342896 14.0 605.369507 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331638 PEPMASS=633.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin 2 (delta mass: 328.165 Da; putative annotation: N/A; putative formula: C24H24O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:4851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331638 SCANS=10099 191.106995 45.0 203.106995 13.0 261.185791 382.0 305.17569 999.0 633.341797 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331639 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run217:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331639 SCANS=10100 71.013802 29.0 73.029404 10.0 83.050201 94.0 85.029404 12.0 93.0345 13.0 101.024399 35.0 109.029503 44.0 111.045197 260.0 113.024498 39.0 121.029602 21.0 123.045197 364.0 137.024399 153.0 145.029495 95.0 155.035004 372.0 159.029907 13.0 161.045502 263.0 163.0401 14.0 273.097992 36.0 285.0979 85.0 317.087708 112.0 423.129303 999.0 423.164398 182.0 469.134705 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331640 PEPMASS=673.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.1211 Da; putative annotation: N/A; putative formula: C22H28N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331640 SCANS=10101 59.012501 211.0 71.012398 105.0 72.9916 314.0 85.028 249.0 87.049797 91.0 89.023102 197.0 91.790604 121.0 101.023102 148.0 103.002197 271.0 113.023201 502.0 124.4403 92.0 131.0336 160.0 173.992493 117.0 193.034897 999.0 229.642395 84.0 280.191711 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331641 PEPMASS=963.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 784.4258 Da; putative annotation: N/A; putative formula: C41H60N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_16-01:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331641 SCANS=10102 54.881199 127.0 59.0131 478.0 59.3634 139.0 64.751701 127.0 71.013397 999.0 89.024101 889.0 91.913597 355.0 95.948601 163.0 96.497398 167.0 101.024399 976.0 103.735703 154.0 109.417702 153.0 112.985497 251.0 113.024498 352.0 119.034698 225.0 123.203796 148.0 136.465393 156.0 144.110992 186.0 152.337204 179.0 161.045807 438.0 179.469498 186.0 179.926102 178.0 183.9095 164.0 189.945404 167.0 191.235794 167.0 200.164001 183.0 216.133408 161.0 221.067093 432.0 234.700302 162.0 314.755798 201.0 379.881012 186.0 647.172729 196.0 882.469727 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331642 PEPMASS=593.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4687 - 40.0 eV (delta mass: 326.0413 Da; putative annotation: N/A; putative formula: C11H19O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331642 SCANS=10103 52.265099 56.0 55.516499 59.0 78.237801 60.0 79.736504 67.0 91.863701 68.0 92.025398 229.0 100.967697 68.0 115.811798 60.0 135.031296 999.0 152.871902 56.0 156.782593 56.0 230.182495 56.0 267.073486 204.0 568.864075 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331643 PEPMASS=643.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 314.0637 Da; putative annotation: N/A; putative formula: C13H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:9980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331643 SCANS=10104 54.5378 118.0 68.116997 115.0 75.139297 113.0 77.3507 129.0 79.017197 124.0 84.202797 114.0 87.632401 144.0 91.9123 162.0 92.357002 141.0 109.029404 162.0 110.252502 148.0 116.703796 146.0 125.024399 435.0 127.340599 177.0 129.780304 131.0 130.550507 137.0 169.014297 999.0 207.1026 468.0 266.101288 147.0 313.05661 301.0 329.140106 659.0 330.143707 186.0 352.880402 188.0 407.809113 174.0 466.0 169.0 500.647003 149.0 510.152313 165.0 552.887085 145.0 565.276672 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331644 PEPMASS=621.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 326.0992 Da; putative annotation: N/A; putative formula: C9H19N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:11504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331644 SCANS=10105 52.179901 57.0 58.4245 54.0 62.4258 66.0 65.896004 61.0 66.563499 60.0 67.787598 64.0 70.008102 63.0 70.300903 77.0 70.476196 64.0 81.953903 73.0 83.050003 599.0 89.0242 151.0 99.044502 80.0 103.392799 80.0 116.112801 67.0 121.370102 84.0 128.662003 71.0 147.045197 268.0 150.742493 70.0 161.060196 93.0 189.092102 999.0 190.095306 219.0 221.436707 80.0 263.454102 74.0 295.134094 696.0 331.256805 83.0 509.416901 87.0 602.999329 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331645 PEPMASS=609.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 282.1912 Da; putative annotation: N/A; putative formula: C11H22N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331645 SCANS=10106 51.0317 44.0 57.8577 47.0 57.9827 48.0 59.013 112.0 61.769901 51.0 71.013 67.0 71.073799 48.0 75.567398 46.0 83.049698 335.0 85.0289 72.0 87.1408 49.0 89.023903 113.0 91.338501 52.0 91.913696 76.0 95.694702 53.0 101.024101 134.0 108.075798 53.0 109.029297 127.0 113.0243 77.0 119.034302 65.0 121.029198 398.0 122.0327 106.0 147.044998 126.0 161.045502 99.0 161.060898 74.0 168.354401 53.0 171.1026 233.0 171.9543 55.0 179.070908 106.0 205.086807 704.0 206.090103 334.0 206.883301 62.0 211.134003 120.0 253.092407 579.0 256.420105 59.0 274.560486 61.0 289.724792 70.0 310.613007 57.0 312.778107 64.0 327.12381 284.0 327.217499 999.0 328.127289 369.0 328.220886 153.0 329.128693 64.0 359.906311 59.0 433.002899 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331646 PEPMASS=642.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 301.8411 Da; putative annotation: N/A; putative formula: H2N2O7S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331646 SCANS=10107 59.012501 885.0 61.9869 81.0 66.093803 85.0 66.095299 571.0 71.012497 483.0 78.917397 57.0 78.957603 395.0 84.989197 843.0 89.023003 684.0 92.275597 47.0 101.023201 584.0 113.022903 261.0 118.968399 62.0 119.0336 275.0 151.112 65.0 152.994598 628.0 161.044998 67.0 178.553497 47.0 179.055893 87.0 199.168594 54.0 233.407898 48.0 234.528107 50.0 241.2173 59.0 255.232101 294.0 279.231903 384.0 280.237488 75.0 281.248596 510.0 282.250702 66.0 283.265594 999.0 284.267792 350.0 299.201111 53.0 303.23291 336.0 304.236603 192.0 305.215698 502.0 305.248291 277.0 327.232391 182.0 328.236908 50.0 339.201385 56.0 341.108887 512.0 342.111603 84.0 386.291412 399.0 468.070404 47.0 478.296509 65.0 480.442108 646.0 560.408875 436.0 580.255371 49.0 582.54248 192.0 642.390625 72.0 642.44458 71.0 642.490906 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331647 PEPMASS=769.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 590.4186 Da; putative annotation: N/A; putative formula: C30H55N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:2473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331647 SCANS=10108 56.0989 273.0 56.501301 261.0 59.012299 628.0 66.263298 297.0 71.012497 999.0 71.556297 288.0 75.275002 284.0 78.184097 312.0 88.9645 306.0 89.023102 824.0 90.953796 300.0 91.219398 320.0 101.022903 787.0 113.023102 603.0 126.626297 301.0 161.044907 478.0 181.262604 354.0 460.183899 347.0 515.345581 433.0 617.061523 419.0 717.254883 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331648 PEPMASS=415.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 90.3078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S081:scan:30416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331648 SCANS=10109 183.007904 554.0 183.019501 139.0 184.014099 35.0 220.9711 115.0 325.185303 999.0 327.16861 187.0 379.184387 201.0 410.132111 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331649 PEPMASS=671.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 492.2925 Da; putative annotation: N/A; putative formula: C29H40N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331649 SCANS=10110 55.018299 42.0 56.5905 11.0 57.033901 45.0 58.005402 21.0 59.013302 999.0 59.0158 12.0 69.034103 24.0 71.013397 511.0 71.017502 13.0 72.992599 43.0 73.028999 76.0 74.594002 15.0 74.597603 26.0 83.013603 59.0 85.029198 195.0 87.0084 65.0 88.554398 12.0 89.0187 25.0 89.0242 522.0 91.649597 13.0 91.889503 24.0 92.079002 14.0 92.780602 12.0 95.013702 49.0 97.029297 25.0 97.8965 11.0 99.008698 35.0 101.0243 422.0 101.031097 20.0 113.016602 14.0 113.024498 321.0 119.035004 250.0 125.024597 38.0 131.035004 39.0 143.034698 85.0 149.045395 38.0 161.045197 106.0 179.056 273.0 184.961594 14.0 193.431396 15.0 214.158401 15.0 221.066498 170.0 245.0681 22.0 263.077393 39.0 323.098114 26.0 337.463409 13.0 347.244202 23.0 509.2966 313.0 671.348572 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331650 PEPMASS=939.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 760.3358 Da; putative annotation: N/A; putative formula: C45H48N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331650 SCANS=10111 55.018002 78.0 57.033699 55.0 59.010799 20.0 59.012901 999.0 64.68 40.0 67.618599 33.0 68.461601 36.0 69.033699 50.0 70.894302 48.0 71.0131 735.0 72.9925 50.0 73.028702 107.0 83.013199 68.0 84.616798 40.0 85.028999 249.0 87.008301 86.0 89.024002 430.0 94.796097 46.0 95.013397 83.0 97.029404 79.0 99.008202 77.0 101.024101 480.0 113.024498 450.0 119.034798 202.0 125.0242 114.0 131.035004 48.0 143.034897 100.0 161.045197 126.0 167.030701 40.0 179.056107 277.0 221.066696 292.0 355.322388 42.0 383.118805 72.0 453.233307 61.0 586.616089 53.0 615.283386 147.0 829.065308 51.0 939.392273 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331651 PEPMASS=539.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.2902 Da; putative annotation: N/A; putative formula: C19H41N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331651 SCANS=10112 50.730301 28.0 56.069801 27.0 57.034901 37.0 59.014099 278.0 59.927502 43.0 71.014099 199.0 73.029503 64.0 83.015503 33.0 83.615898 27.0 85.0299 43.0 89.024597 203.0 101.024803 233.0 113.0252 137.0 119.035103 68.0 161.046799 47.0 187.133408 39.0 285.260986 32.0 299.39621 35.0 366.917297 34.0 375.278198 31.0 377.293213 525.0 511.035004 165.0 539.033813 44.0 539.3479 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331652 PEPMASS=350.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 138.0427 Da; putative annotation: N/A; putative formula: C6H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C6:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331652 SCANS=10113 67.228401 156.0 79.957703 639.0 80.965202 197.0 173.784302 171.0 185.253601 193.0 195.949295 156.0 196.624207 151.0 207.409302 178.0 212.002899 999.0 224.935593 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331653 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,3-DIMETHYLURIC ACID"" (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331653 SCANS=10114 83.024597 12.0 110.035202 149.0 111.020203 38.0 123.006798 37.0 137.022003 384.0 138.029602 209.0 139.032104 12.0 160.841095 43.0 162.838104 36.0 164.987701 23.0 180.028 999.0 181.030502 83.0 195.051193 791.0 196.053894 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331654 PEPMASS=1420.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 703.7963 Da; putative annotation: N/A; putative formula: C6H15O25P7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:A2-2-2:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331654 SCANS=10115 226.921906 25.0 234.010498 33.0 253.217499 266.0 254.219894 50.0 255.233398 213.0 256.236786 77.0 262.398285 26.0 281.247894 999.0 282.251892 269.0 283.264008 59.0 303.434814 69.0 329.289001 28.0 452.276398 37.0 458.194 29.0 463.622101 28.0 487.899292 28.0 553.220398 28.0 591.820923 29.0 610.717407 31.0 687.546082 32.0 696.758728 27.0 698.74231 63.0 716.52533 200.0 717.524414 215.0 773.981323 29.0 849.476074 28.0 1054.852539 28.0 1178.114868 27.0 1379.495239 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331655 PEPMASS=326.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304979 Harmane (delta mass: 145.0417 Da; putative annotation: N/A; putative formula: C3H7N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:4284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331655 SCANS=10116 92.924004 60.0 122.900299 92.0 125.875801 145.0 160.839005 79.0 164.839096 83.0 180.067001 28.0 181.075806 999.0 238.091293 130.0 238.105301 196.0 326.136993 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331656 PEPMASS=322.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Gly-Phe (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331656 SCANS=10117 83.025902 51.0 84.043198 16.0 85.0411 22.0 91.054901 112.0 103.055801 102.0 112.051697 198.0 113.035698 154.0 118.067802 12.0 128.036697 34.0 129.041595 44.0 129.6539 15.0 130.061401 966.0 133.047501 30.0 133.057297 15.0 134.037796 20.0 139.054306 15.0 143.124603 15.0 146.064804 10.0 147.043594 286.0 160.0811 27.0 161.006104 46.0 164.070694 728.0 177.103302 266.0 187.009598 23.0 198.036697 36.0 200.1436 60.0 221.097 29.0 230.051804 26.0 230.073196 13.0 232.056702 124.0 234.126495 52.0 259.023193 21.0 278.115601 999.0 286.146515 66.0 304.090088 22.0 304.13559 30.0 322.096588 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331657 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 164.0842 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331657 SCANS=10118 54.275501 66.0 58.006001 75.0 59.0112 108.0 59.013802 999.0 64.225502 110.0 64.316101 57.0 69.0345 117.0 71.014 337.0 72.992996 107.0 73.029602 116.0 77.589104 58.0 79.055397 104.0 80.965202 137.0 81.034599 143.0 85.029404 185.0 87.008904 78.0 89.024696 296.0 92.040604 62.0 99.045197 192.0 99.925797 143.0 100.9506 67.0 101.024498 194.0 109.363403 57.0 111.081299 67.0 113.920097 55.0 115.9207 109.0 116.928802 70.0 118.068497 51.0 119.034798 80.0 121.457001 56.0 122.823303 72.0 123.045197 126.0 125.775497 54.0 127.040398 77.0 128.035507 74.0 135.080093 54.0 137.096802 93.0 139.076706 79.0 145.050903 289.0 163.076202 99.0 181.087402 573.0 202.929901 82.0 208.158295 56.0 257.1297 223.0 287.112915 173.0 345.104187 71.0 345.151794 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331658 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 29.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S091:scan:12970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331658 SCANS=10119 106.0625 165.0 118.060204 87.0 124.037201 89.0 124.041496 268.0 131.037094 999.0 132.042206 141.0 145.051697 264.0 146.061401 772.0 147.063599 194.0 165.132401 206.0 190.050903 221.0 213.112198 58.0 215.137207 175.0 217.110992 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331659 PEPMASS=195.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyluric acid (delta mass: 14.0166 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:5725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331659 SCANS=10120 61.988098 148.0 64.555801 42.0 66.315399 36.0 78.398201 32.0 102.716301 35.0 110.0355 90.0 111.039299 106.0 137.022797 174.0 138.026199 268.0 165.135696 39.0 178.290604 36.0 180.028793 211.0 181.031693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331660 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 274.1782 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331660 SCANS=10121 56.1646 125.0 57.0331 250.0 59.012299 502.0 62.7383 143.0 66.716301 122.0 71.012299 612.0 72.991402 218.0 73.027901 162.0 75.007401 370.0 76.532898 128.0 85.028099 999.0 89.022797 200.0 90.034103 119.0 91.789803 125.0 95.0121 166.0 96.959 671.0 113.023102 772.0 117.018501 164.0 151.689697 121.0 214.063202 179.0 229.086105 138.0 246.665497 146.0 251.807404 145.0 255.1604 145.0 273.170593 419.0 275.021301 151.0 351.162903 574.0 449.199402 971.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331661 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 100.0523 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331661 SCANS=10122 56.988602 11.0 60.3727 10.0 66.033302 10.0 69.498596 54.0 94.028503 495.0 94.034698 17.0 96.776299 12.0 96.7817 19.0 120.029503 11.0 120.0439 103.0 122.023201 58.0 124.038902 125.0 124.473801 10.0 136.038895 77.0 136.047501 13.0 138.054504 124.0 150.054703 44.0 152.034103 17.0 166.049606 166.0 168.050293 16.0 168.065308 999.0 208.532104 13.0 220.566406 10.0 268.0896 13.0 268.118286 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331662 PEPMASS=511.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 168.1146 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331662 SCANS=10123 53.821999 42.0 58.248001 53.0 59.0126 313.0 60.489399 47.0 71.012497 345.0 73.027901 93.0 81.121902 58.0 85.028297 112.0 89.023102 392.0 101.023102 395.0 107.290802 64.0 109.028397 109.0 113.023201 148.0 119.033897 102.0 123.044098 78.0 125.023499 162.0 131.033997 143.0 149.044098 97.0 149.379105 61.0 151.0392 147.0 159.028397 60.0 161.023895 78.0 161.0457 104.0 167.034195 80.0 177.018997 134.0 185.117996 211.0 198.208405 63.0 205.050705 123.0 289.071991 168.0 328.220612 75.0 333.191193 178.0 443.156494 77.0 465.233795 999.0 466.23819 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331663 PEPMASS=399.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.1809 Da; putative annotation: N/A; putative formula: C11H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:14481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331663 SCANS=10124 59.0159 366.0 59.022202 190.0 59.033298 17.0 71.014999 305.0 73.0308 19.0 83.013702 120.0 85.030098 41.0 89.0271 999.0 89.0532 63.0 101.025299 396.0 113.023598 431.0 115.073303 94.0 119.035797 657.0 131.0354 76.0 159.029297 28.0 161.030807 56.0 161.052307 209.0 163.041306 140.0 179.059097 59.0 209.1129 95.0 307.189789 116.0 356.256195 83.0 399.183807 132.0 399.216187 220.0 399.290588 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331664 PEPMASS=671.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 492.1238 Da; putative annotation: N/A; putative formula: C29H21N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331664 SCANS=10125 59.009499 14.0 59.012501 347.0 71.012398 488.0 72.991699 21.0 73.028099 95.0 78.957603 20.0 83.012299 32.0 85.023598 12.0 85.028099 144.0 87.007401 75.0 89.023003 999.0 90.026497 12.0 95.012497 48.0 97.028099 46.0 99.007401 55.0 101.016098 14.0 101.023003 619.0 101.029999 18.0 110.983902 35.0 111.007401 16.0 113.0149 19.0 113.023003 618.0 113.031197 18.0 115.038696 15.0 119.025101 12.0 119.0336 304.0 125.023201 121.0 131.033707 238.0 141.018494 13.0 143.033798 129.0 149.044403 369.0 161.044403 300.0 179.054993 465.0 185.021103 31.0 191.055099 192.0 221.065994 379.0 233.067001 30.0 263.075989 49.0 281.089294 15.0 293.087708 30.0 311.098785 49.0 323.098114 26.0 353.108612 242.0 383.118286 123.0 395.120392 13.0 515.087219 11.0 515.161072 140.0 589.492798 12.0 635.202087 12.0 650.671814 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331665 PEPMASS=679.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 500.1731 Da; putative annotation: N/A; putative formula: C24H28N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331665 SCANS=10126 55.017601 17.0 57.0331 23.0 58.0047 18.0 59.009399 19.0 59.012501 624.0 71.012398 588.0 72.991699 55.0 73.028 92.0 75.0075 14.0 81.032997 27.0 83.012299 48.0 85.028099 214.0 87.007301 88.0 89.023003 999.0 90.0261 16.0 91.7976 15.0 95.012703 51.0 97.028099 41.0 99.0075 72.0 101.023003 652.0 101.0299 16.0 111.007698 18.0 113.023003 658.0 113.031097 16.0 114.026398 15.0 119.025002 22.0 119.0336 444.0 125.023003 135.0 127.038597 16.0 131.0336 69.0 137.023804 15.0 141.0177 17.0 143.033707 97.0 149.044098 33.0 161.044601 161.0 167.0336 13.0 179.054993 230.0 191.054398 13.0 193.070801 101.0 203.055099 14.0 221.065994 238.0 221.086899 18.0 233.066605 17.0 245.066895 23.0 263.076385 52.0 337.114014 20.0 355.124786 122.0 383.118896 33.0 517.177307 36.0 670.101929 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331666 PEPMASS=397.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 218.0806 Da; putative annotation: N/A; putative formula: C10H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:5933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331666 SCANS=10127 55.019299 33.0 59.014099 999.0 69.035004 26.0 71.014198 536.0 71.019302 24.0 73.0298 121.0 75.008904 13.0 81.034698 30.0 83.014503 52.0 85.029999 104.0 87.009102 112.0 89.017601 17.0 89.024803 682.0 89.031898 11.0 95.014297 22.0 97.030098 99.0 99.009399 27.0 101.024902 672.0 109.030296 12.0 113.024902 272.0 119.035698 226.0 121.029999 12.0 124.017799 12.0 125.025002 176.0 127.040703 15.0 131.035797 31.0 133.050903 50.0 139.041199 28.0 141.020706 13.0 143.035599 81.0 149.047394 17.0 161.046295 146.0 169.051804 18.0 179.057205 37.0 207.103607 12.0 217.0737 17.0 220.112106 13.0 221.067993 39.0 235.083496 218.0 245.069397 14.0 253.094193 23.0 260.144287 47.0 263.079712 28.0 264.332306 11.0 287.076996 15.0 305.087891 16.0 379.122894 16.0 397.136902 462.0 397.277191 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331667 PEPMASS=709.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 528.2567 Da; putative annotation: N/A; putative formula: C39H32N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331667 SCANS=10128 57.033901 19.0 59.010101 29.0 59.013302 999.0 61.987499 31.0 71.009598 21.0 71.0131 473.0 72.9925 56.0 73.029297 316.0 83.013496 83.0 85.0289 285.0 87.0084 113.0 87.044502 27.0 89.0242 504.0 91.0186 18.0 97.029404 28.0 99.008301 16.0 101.024498 728.0 103.040001 207.0 108.0214 23.0 109.029503 23.0 112.985901 28.0 113.024597 163.0 115.040298 127.0 119.035004 183.0 123.045998 226.0 124.017303 66.0 125.0242 81.0 127.039902 33.0 131.0354 101.0 142.156494 16.0 143.035095 203.0 145.0504 85.0 152.012207 62.0 153.018005 23.0 161.024994 32.0 161.046402 19.0 163.061905 321.0 165.0569 19.0 167.035599 485.0 174.956802 17.0 181.051407 20.0 205.071198 152.0 247.084305 18.0 361.166901 23.0 371.208588 58.0 499.256104 24.0 517.26239 303.0 663.327026 367.0 672.196228 16.0 673.253784 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331668 PEPMASS=760.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 581.5022 Da; putative annotation: N/A; putative formula: C35H67NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H7_neg1_BR1:scan:6922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331668 SCANS=10129 53.746101 41.0 59.012299 174.0 66.675301 40.0 70.826698 266.0 71.012299 121.0 79.396797 78.0 87.007301 53.0 89.023102 403.0 99.554802 43.0 101.023003 195.0 113.022903 156.0 119.033699 251.0 143.033401 83.0 149.044998 56.0 161.043594 48.0 179.055099 200.0 181.042892 36.0 310.275299 88.0 552.500916 213.0 714.55188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331669 PEPMASS=599.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 284.1775 Da; putative annotation: N/A; putative formula: C19H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RM_GW-9591-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run779:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331669 SCANS=10130 202.078796 77.0 283.17041 48.0 297.149689 10.0 299.165314 20.0 315.160187 505.0 555.311584 29.0 581.327026 14.0 599.33728 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331670 PEPMASS=577.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 428.1681 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331670 SCANS=10131 56.3993 31.0 59.012501 999.0 69.033203 61.0 71.012398 747.0 73.027901 51.0 83.012299 58.0 85.028198 115.0 85.064499 35.0 89.023102 668.0 97.028297 79.0 99.007301 102.0 101.022697 169.0 113.023003 161.0 125.022903 511.0 131.033295 129.0 131.069504 75.0 149.044403 442.0 179.055405 49.0 179.115204 36.0 191.054001 38.0 201.379196 33.0 271.906799 31.0 275.076599 207.0 287.497711 33.0 415.161987 167.0 445.171112 50.0 478.439514 37.0 577.214172 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331671 PEPMASS=807.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 628.3483 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C32H52O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331671 SCANS=10132 57.0336 61.0 59.012699 842.0 65.1408 59.0 70.274498 63.0 70.525597 54.0 71.012703 621.0 73.028397 125.0 75.974197 54.0 82.1455 59.0 83.012802 77.0 85.028297 208.0 87.007599 108.0 89.0233 692.0 92.082397 57.0 95.012703 74.0 99.007599 119.0 101.0233 864.0 112.979797 68.0 113.023399 467.0 119.033699 275.0 123.259003 58.0 127.002502 999.0 131.034103 131.0 139.001999 61.0 143.034302 132.0 157.013199 736.0 161.044205 285.0 179.055405 142.0 185.219101 58.0 205.071304 70.0 221.065796 147.0 238.602402 56.0 303.502991 251.0 303.5242 68.0 390.040985 62.0 416.779907 69.0 467.299011 106.0 613.358276 86.0 645.350586 139.0 661.34198 120.0 707.471802 66.0 771.379028 107.0 779.1073 69.0 807.402588 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331672 PEPMASS=535.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1841 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:7326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331672 SCANS=10133 52.125401 225.0 52.532299 262.0 59.012798 639.0 71.013 382.0 85.028297 244.0 89.023399 820.0 101.023399 820.0 113.023102 246.0 119.034103 356.0 145.238205 235.0 150.829605 239.0 161.044907 389.0 179.055405 416.0 206.088196 247.0 221.066193 366.0 229.095398 287.0 355.126099 359.0 373.184601 394.0 508.1604 314.0 535.240173 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331673 PEPMASS=525.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 350.1012 Da; putative annotation: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331673 SCANS=10134 59.012501 204.0 63.483398 51.0 66.442497 60.0 71.012398 253.0 75.007797 74.0 85.028099 466.0 95.012398 103.0 99.006897 111.0 110.947098 63.0 113.0233 298.0 133.027405 63.0 134.035904 303.0 144.496597 78.0 149.059906 82.0 155.033401 95.0 160.015305 287.0 175.023697 110.0 175.039001 999.0 177.0186 79.0 193.050293 703.0 272.251495 70.0 314.663513 68.0 334.068604 106.0 349.09259 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331674 PEPMASS=341.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 192.065 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331674 SCANS=10135 50.470299 14.0 59.014099 546.0 60.0177 17.0 61.018501 48.0 71.014198 313.0 73.029701 18.0 78.9599 19.0 78.986504 35.0 85.030098 40.0 87.009903 18.0 89.024696 655.0 89.038696 33.0 90.028297 33.0 91.029701 81.0 101.024803 289.0 103.029701 25.0 113.024597 177.0 119.035599 253.0 119.055199 23.0 121.040398 25.0 131.036499 34.0 135.0672 125.0 138.989105 26.0 140.964996 19.0 143.036194 47.0 149.046494 237.0 150.050293 32.0 151.050201 103.0 161.045898 101.0 166.983597 30.0 179.0569 132.0 181.058594 33.0 210.973602 999.0 211.026398 25.0 236.988602 25.0 267.000305 168.0 280.973389 28.0 282.994904 161.0 294.996613 50.0 297.119812 382.0 325.0065 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331675 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 169.1472 Da; putative annotation: N/A; putative formula: C10H19NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_66_Top10_posneg:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331675 SCANS=10136 59.013 85.0 59.013199 146.0 59.013401 194.0 59.013599 155.0 59.013802 89.0 71.013 212.0 71.013298 371.0 71.013603 505.0 71.013802 418.0 71.014099 245.0 72.992104 166.0 72.992401 340.0 72.992699 529.0 72.992996 552.0 72.993301 360.0 72.993599 172.0 75.008301 93.0 75.008598 110.0 85.028702 127.0 85.028999 241.0 85.029404 355.0 85.0298 330.0 85.030098 203.0 85.030502 86.0 89.0242 91.0 89.024597 112.0 101.024399 99.0 103.003197 95.0 103.003601 139.0 103.004097 127.0 113.023102 149.0 113.023697 288.0 113.0243 429.0 113.024902 402.0 113.025398 250.0 113.026001 109.0 131.034607 92.0 131.035294 96.0 193.032104 241.0 193.033401 559.0 193.034698 904.0 193.035904 999.0 193.037201 685.0 193.038498 360.0 193.039703 107.0 362.17511 99.0 362.178406 195.0 362.181702 293.0 362.184906 278.0 362.188202 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331676 PEPMASS=358.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 177.9355 Da; putative annotation: N/A; putative formula: C3H4N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_posneg:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331676 SCANS=10137 59.013 90.0 59.013199 149.0 59.013401 184.0 59.013599 136.0 59.013802 75.0 79.956703 52.0 79.9571 82.0 79.957397 88.0 79.957703 59.0 109.028198 44.0 109.028702 88.0 109.029297 135.0 109.0298 132.0 109.030296 83.0 109.065598 51.0 109.066101 60.0 109.066597 42.0 119.049599 45.0 119.050201 57.0 119.050797 43.0 121.028397 49.0 121.028999 82.0 121.029602 98.0 121.030296 71.0 135.044403 64.0 135.045105 93.0 135.045898 83.0 135.0466 50.0 137.058594 50.0 137.059402 138.0 137.060196 232.0 137.060898 292.0 137.061707 221.0 137.062393 127.0 137.063202 39.0 181.047195 45.0 181.048401 142.0 181.0495 254.0 181.050705 348.0 181.051804 288.0 181.052994 172.0 181.054199 64.0 260.999908 47.0 261.002014 175.0 261.003906 480.0 261.006012 809.0 261.007904 999.0 261.009888 745.0 261.011902 424.0 261.013885 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331677 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331677 SCANS=10138 57.034302 26.0 59.013599 240.0 70.048302 21.0 71.013802 104.0 72.992897 45.0 73.029404 26.0 73.0895 18.0 75.008598 132.0 83.804703 20.0 85.029404 388.0 87.008598 83.0 89.0243 67.0 89.590698 18.0 92.061096 20.0 94.461601 19.0 95.013802 114.0 97.029404 289.0 99.008698 245.0 103.0037 97.0 113.024399 999.0 115.003601 29.0 117.019302 124.0 129.019302 116.0 133.787201 20.0 157.013901 22.0 175.024597 167.0 175.035294 16.0 193.035904 31.0 229.081894 27.0 242.503693 21.0 265.379089 21.0 273.061615 290.0 273.089203 35.0 273.149292 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331678 PEPMASS=400.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 225.1339 Da; putative annotation: N/A; putative formula: C8H15N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331678 SCANS=10139 50.1619 39.0 50.617298 43.0 50.6833 41.0 59.0135 191.0 69.544601 44.0 71.013603 120.0 72.992897 120.0 75.008598 125.0 78.987602 52.0 85.029404 285.0 86.0326 125.0 89.024101 93.0 95.013397 65.0 99.008598 85.0 103.0037 90.0 113.024399 999.0 114.027496 395.0 115.028702 219.0 116.032204 55.0 117.019096 77.0 123.170097 50.0 133.065903 159.0 134.069504 141.0 157.403702 47.0 175.024994 204.0 176.028397 103.0 177.029694 100.0 179.1082 168.0 180.110901 291.0 193.035004 386.0 194.038895 165.0 195.039795 500.0 196.043594 204.0 206.572906 46.0 222.122894 54.0 223.097 57.0 224.101303 152.0 265.364685 54.0 297.664612 50.0 400.164307 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331679 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 178.0843 Da; putative annotation: N/A; putative formula: C7H14O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331679 SCANS=10140 57.033298 73.0 59.0126 674.0 59.014198 40.0 60.540901 32.0 60.8923 36.0 68.563202 34.0 69.033401 31.0 69.3442 35.0 71.012604 636.0 72.991898 45.0 73.028297 337.0 75.0075 248.0 77.188797 33.0 77.8741 31.0 83.012703 144.0 85.028198 538.0 87.0075 174.0 87.4086 35.0 89.023201 406.0 95.012703 98.0 97.012299 36.0 97.028297 45.0 99.007698 132.0 99.0438 54.0 100.556999 34.0 101.023201 999.0 101.026604 56.0 103.002602 67.0 113.023201 653.0 117.018501 37.0 119.033897 73.0 125.023399 68.0 129.0186 40.0 131.033997 73.0 143.034302 55.0 145.413605 33.0 156.692093 32.0 161.044296 196.0 163.060303 180.0 170.199005 32.0 172.340103 41.0 177.075897 262.0 193.071106 65.0 215.727905 742.0 241.583801 34.0 300.359406 39.0 301.685486 72.0 320.783813 34.0 339.093597 685.0 339.129608 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331680 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331680 SCANS=10141 57.0224 67.0 57.033199 157.0 58.0047 87.0 59.0126 672.0 60.963299 65.0 63.1814 70.0 69.033302 85.0 70.135696 260.0 71.012299 500.0 73.028 165.0 73.967201 74.0 75.007301 138.0 80.122803 69.0 83.9048 79.0 85.028099 219.0 87.0439 184.0 87.832802 80.0 89.023102 185.0 99.043999 299.0 101.023102 127.0 127.074799 108.0 131.033493 125.0 132.263596 72.0 135.717804 69.0 153.054398 144.0 171.064697 155.0 200.568802 72.0 233.066101 999.0 233.102493 561.0 233.154007 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331681 PEPMASS=207.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331681 SCANS=10142 57.033298 13.0 59.009399 16.0 59.012501 539.0 59.015598 12.0 69.033203 18.0 70.230003 26.0 71.012497 369.0 72.991798 81.0 73.028099 27.0 75.007401 466.0 75.010597 10.0 75.011703 17.0 83.012604 18.0 85.028198 38.0 85.999603 184.0 87.007202 15.0 89.023201 171.0 95.012604 14.0 96.777496 10.0 101.023102 132.0 113.023003 41.0 117.017899 34.0 129.017807 28.0 148.008499 12.0 149.0439 16.0 163.060303 11.0 189.039597 51.0 207.0504 999.0 207.085403 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331682 PEPMASS=280.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 111.9481 Da; putative annotation: N/A; putative formula: H2O3P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331682 SCANS=10143 50.063202 68.0 60.3176 67.0 60.331299 63.0 65.341797 62.0 65.359901 69.0 65.364403 63.0 68.055901 92.0 68.085701 80.0 74.207497 82.0 74.472397 97.0 90.9702 95.0 91.9403 83.0 94.154999 73.0 99.924797 95.0 103.076103 79.0 103.919197 337.0 106.992104 82.0 121.574097 74.0 130.282501 69.0 134.893906 76.0 144.419205 75.0 146.960205 158.0 151.039398 809.0 152.042603 100.0 176.261795 62.0 177.956802 68.0 181.897293 70.0 184.0065 134.0 211.871094 111.0 216.921005 107.0 234.992203 999.0 235.995407 95.0 243.879105 78.0 253.003098 358.0 261.889587 104.0 279.856995 397.0 280.9823 158.0 280.998199 381.0 281.102905 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331683 PEPMASS=455.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 276.1725 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-ACR12b:scan:7469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331683 SCANS=10144 50.582001 32.0 55.0172 32.0 57.032902 33.0 58.0042 29.0 59.007801 23.0 59.012199 949.0 59.015202 43.0 70.996002 21.0 71.012199 708.0 72.991501 52.0 73.027802 205.0 78.957603 27.0 83.012398 92.0 85.027901 284.0 87.007103 56.0 89.022797 214.0 92.192001 59.0 95.012299 50.0 96.958397 91.0 96.967796 95.0 97.028 29.0 99.007202 129.0 99.043503 49.0 101.022697 641.0 113.022903 364.0 119.033096 29.0 125.023003 33.0 129.018005 58.0 131.033203 47.0 143.033707 60.0 151.752808 20.0 156.960907 22.0 159.028702 53.0 160.5 22.0 161.044205 290.0 168.271805 19.0 185.449097 19.0 193.395905 19.0 227.199905 26.0 235.169601 410.0 251.166107 164.0 277.165405 999.0 341.759613 20.0 394.834686 24.0 395.207214 217.0 397.221985 28.0 409.207794 298.0 413.218201 622.0 455.22821 751.0 455.316803 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331684 PEPMASS=517.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 368.0849 Da; putative annotation: N/A; putative formula: C17H21O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331684 SCANS=10145 52.014099 319.0 59.0126 427.0 61.5536 289.0 61.5741 333.0 71.012703 681.0 89.023399 472.0 97.4748 340.0 101.023003 417.0 113.023903 370.0 114.828697 335.0 128.0345 624.0 130.086594 496.0 131.033798 532.0 149.982407 291.0 221.901596 350.0 247.168304 287.0 273.061798 999.0 355.161407 649.0 356.271088 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331685 PEPMASS=549.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 222.0369 Da; putative annotation: N/A; putative formula: C12H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:7522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331685 SCANS=10146 50.458401 46.0 53.235199 47.0 55.4543 48.0 57.4547 53.0 58.354 46.0 58.818501 59.0 59.013199 123.0 60.043598 43.0 66.262398 51.0 68.492699 55.0 70.653503 54.0 71.013199 58.0 81.210098 53.0 83.049797 298.0 89.024002 179.0 91.912498 76.0 96.959801 70.0 109.0298 130.0 115.038803 60.0 119.417801 71.0 121.029503 279.0 123.008698 138.0 125.024399 270.0 135.029999 336.0 135.044693 67.0 147.045197 92.0 150.191406 76.0 154.032303 72.0 158.694397 59.0 166.998596 77.0 169.014008 773.0 170.007797 68.0 173.333694 60.0 183.781998 59.0 191.034897 97.0 194.073502 65.0 203.071701 81.0 205.086807 824.0 206.090195 91.0 211.040207 133.0 275.020111 83.0 282.902008 60.0 300.999115 135.0 321.077393 159.0 324.328003 70.0 327.123901 999.0 328.127197 202.0 381.148285 71.0 477.178406 99.0 502.817291 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331686 PEPMASS=545.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 218.0786 Da; putative annotation: N/A; putative formula: C9H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:10334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331686 SCANS=10147 59.013199 148.0 61.018101 50.0 70.201401 44.0 70.340302 55.0 71.013397 161.0 71.660698 47.0 71.991798 46.0 83.049896 526.0 83.051697 51.0 83.499001 49.0 85.029297 67.0 87.044998 198.0 87.632301 48.0 89.0242 196.0 90.977203 54.0 101.060699 91.0 109.029701 147.0 112.985603 79.0 121.029404 587.0 125.024597 58.0 126.917801 54.0 129.055801 61.0 135.045197 375.0 142.9216 47.0 144.924103 52.0 147.045502 141.0 161.061096 75.0 167.512405 51.0 169.014496 151.0 177.055695 127.0 179.072006 70.0 182.999603 62.0 189.649399 52.0 203.071198 975.0 203.079895 82.0 204.075302 120.0 205.086807 999.0 236.955307 59.0 245.685303 57.0 253.3535 60.0 325.108612 153.0 326.111511 74.0 327.123505 759.0 398.362396 64.0 545.201477 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331687 PEPMASS=583.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 255.9442 Da; putative annotation: N/A; putative formula: C8H4N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:9478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331687 SCANS=10148 51.225498 116.0 54.966202 94.0 54.986698 101.0 56.9487 121.0 56.950298 96.0 62.312698 96.0 62.964298 103.0 62.966202 91.0 66.0383 105.0 67.362 110.0 83.049599 594.0 91.915001 136.0 109.029602 241.0 112.1632 110.0 121.029297 850.0 122.024597 618.0 126.938797 119.0 147.045502 226.0 151.003601 236.0 167.620407 118.0 169.014496 276.0 201.018402 116.0 205.086899 999.0 206.090607 199.0 232.660004 134.0 300.027191 634.0 301.034485 624.0 302.039795 154.0 327.124115 404.0 328.127594 173.0 332.168304 118.0 352.847107 137.0 366.530396 123.0 382.14209 121.0 396.506104 137.0 442.953308 119.0 447.093414 443.0 467.475891 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331688 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1565874 CollisionEnergy:102040 (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:9546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331688 SCANS=10149 50.135601 19.0 52.586201 23.0 54.9053 23.0 56.001202 22.0 60.4394 19.0 62.184502 22.0 72.6856 21.0 72.738701 23.0 78.931801 24.0 91.913399 52.0 95.162598 28.0 107.013901 48.0 110.422897 26.0 125.024498 76.0 126.196899 27.0 135.045303 307.0 136.048599 31.0 144.220505 28.0 151.003693 999.0 152.007004 69.0 167.163193 25.0 169.014206 190.0 193.262405 27.0 209.078705 28.0 228.042404 33.0 258.437805 25.0 287.056 560.0 288.059692 135.0 290.483093 28.0 325.108887 99.0 330.941986 25.0 554.898376 33.0 568.76947 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331689 PEPMASS=545.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 202.0797 Da; putative annotation: N/A; putative formula: C8H16N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:10385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331689 SCANS=10150 59.0131 651.0 59.800598 91.0 63.5728 101.0 66.882004 89.0 71.013199 476.0 75.7388 104.0 87.044701 138.0 89.024002 857.0 97.6446 145.0 101.0242 445.0 101.0606 120.0 112.985298 243.0 113.0242 243.0 115.003197 271.0 119.034599 143.0 125.0243 175.0 131.034805 242.0 132.9646 104.0 133.014404 151.0 135.044998 304.0 149.045807 144.0 161.060303 152.0 169.014496 260.0 176.819107 112.0 189.203705 112.0 189.971497 116.0 203.071304 999.0 205.123093 824.0 206.126694 136.0 237.248398 133.0 249.113098 342.0 267.803894 110.0 301.0 138.0 325.10849 503.0 326.111298 187.0 409.535797 136.0 545.202698 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331690 PEPMASS=985.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 562.1674 Da; putative annotation: N/A; putative formula: C31H32O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331690 SCANS=10151 109.029503 16.0 111.045097 42.0 121.029503 10.0 123.045097 128.0 137.024399 692.0 155.035004 124.0 161.045593 74.0 202.078796 35.0 273.098114 17.0 285.098114 63.0 317.087891 52.0 405.119385 13.0 423.105499 15.0 423.1297 999.0 449.1091 10.0 561.161499 224.0 847.266296 208.0 985.297119 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331691 PEPMASS=449.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 108.06 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_03:scan:4573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331691 SCANS=10152 59.012299 241.0 71.012199 244.0 73.013603 76.0 73.028 164.0 75.029404 86.0 79.6465 13.0 83.0121 22.0 89.022697 265.0 97.027802 86.0 101.022697 376.0 107.052498 999.0 113.022797 223.0 114.630096 16.0 119.033302 72.0 125.022598 17.0 138.9216 13.0 143.033401 59.0 149.043503 18.0 161.043793 300.0 171.196899 14.0 178.3965 15.0 179.054794 249.0 198.602493 68.0 221.065002 56.0 302.856812 19.0 446.677185 15.0 449.308289 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331692 PEPMASS=1191.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 596.1571 Da; putative annotation: N/A; putative formula: C20H32N6O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331692 SCANS=10153 125.023804 118.0 141.889206 13.0 151.002304 59.0 153.015503 59.0 163.002808 16.0 178.997696 69.0 215.071793 11.0 225.058197 12.0 241.051804 11.0 243.065002 54.0 259.060211 406.0 260.070587 21.0 269.044586 418.0 270.052307 27.0 287.055115 219.0 288.052094 15.0 311.053101 14.0 577.16272 28.0 595.167175 999.0 596.171875 244.0 597.178772 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331693 PEPMASS=383.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 294.0686 Da; putative annotation: N/A; putative formula: C6H6N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331693 SCANS=10154 54.016399 34.0 58.005699 46.0 59.013901 481.0 71.013901 453.0 72.009102 68.0 72.992897 50.0 74.024902 213.0 85.029602 58.0 89.024498 424.0 101.024498 152.0 101.285004 41.0 113.024399 119.0 114.056198 58.0 116.050697 755.0 119.034897 165.0 135.281494 39.0 142.066193 134.0 143.335297 36.0 174.003799 37.0 179.049896 67.0 203.070099 999.0 217.536804 60.0 304.832703 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331694 PEPMASS=352.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 17.6591 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331694 SCANS=10155 95.050201 10.0 109.0662 41.0 113.097504 80.0 123.081902 24.0 137.097595 57.0 163.113205 16.0 177.128906 24.0 185.118607 16.0 191.144699 110.0 209.118896 58.0 217.123993 15.0 219.175903 70.0 221.118896 65.0 223.134506 73.0 235.134506 398.0 255.212799 12.0 273.222992 372.0 275.202301 11.0 299.202209 19.0 317.213013 999.0 335.223602 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331695 PEPMASS=353.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 17.975 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331695 SCANS=10156 80.916603 22.0 83.049797 12.0 97.065804 11.0 99.0811 12.0 109.066002 32.0 113.097397 71.0 121.066002 11.0 123.081596 22.0 137.097397 54.0 163.112701 24.0 177.128799 22.0 185.118896 12.0 191.144608 93.0 192.115799 11.0 193.1604 13.0 205.160797 10.0 207.139099 30.0 209.118698 67.0 217.123505 14.0 219.175705 64.0 221.118698 71.0 223.134293 73.0 235.134399 382.0 255.212296 12.0 271.207397 13.0 273.222992 349.0 275.202301 12.0 277.181793 18.0 291.233612 14.0 299.202393 12.0 308.904999 15.0 309.243805 44.0 317.213013 999.0 321.170807 23.0 335.223602 144.0 353.002686 36.0 353.162689 13.0 353.197388 148.0 353.234894 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331696 PEPMASS=549.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 388.3193 Da; putative annotation: N/A; putative formula: C22H44O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331696 SCANS=10157 55.018101 53.0 57.033798 33.0 59.013199 521.0 71.013298 511.0 72.9925 38.0 73.028999 192.0 78.3909 37.0 78.395699 71.0 83.013397 74.0 85.029099 246.0 87.008202 24.0 87.506302 21.0 89.024002 42.0 89.737297 20.0 95.013603 91.0 97.029099 63.0 99.008698 37.0 101.017601 31.0 101.024399 924.0 101.029999 22.0 113.017097 33.0 113.024597 583.0 129.019302 26.0 133.0504 46.0 151.087296 22.0 161.0457 999.0 161.059494 47.0 183.686996 22.0 235.082703 45.0 267.268585 71.0 295.101288 22.0 313.574402 129.0 503.363007 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331697 PEPMASS=1017.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 676.1918 Da; putative annotation: N/A; putative formula: C43H32O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331697 SCANS=10158 73.027397 31.0 89.021896 21.0 97.026802 21.0 101.023598 68.0 113.025101 10.0 115.036102 23.0 143.035797 77.0 161.042999 999.0 179.055298 382.0 263.077393 129.0 281.091705 45.0 333.057587 74.0 341.110413 866.0 401.129913 34.0 623.200012 13.0 675.175293 17.0 683.236816 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331698 PEPMASS=511.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:10338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331698 SCANS=10159 51.070599 67.0 52.354401 51.0 57.0765 59.0 58.838699 54.0 66.198601 67.0 69.822098 55.0 71.013298 68.0 75.963203 72.0 79.3153 73.0 83.049896 221.0 89.0243 67.0 91.152397 63.0 96.487801 71.0 98.713699 64.0 108.014297 67.0 109.029602 220.0 121.029602 125.0 125.0243 74.0 166.812698 70.0 168.123093 72.0 169.014099 114.0 190.852005 74.0 205.087097 216.0 237.113403 208.0 287.954712 82.0 300.998596 73.0 314.776001 69.0 327.124603 176.0 346.273804 75.0 359.149811 999.0 360.153595 238.0 453.499908 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331699 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 194.094 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331699 SCANS=10160 55.017399 42.0 57.033199 43.0 58.004601 37.0 59.012501 743.0 71.008598 24.0 71.012398 327.0 72.9916 60.0 73.028099 123.0 75.007301 86.0 83.012398 104.0 85.028099 200.0 85.999603 26.0 87.007401 34.0 89.023003 126.0 91.7967 28.0 91.801598 34.0 95.012604 39.0 99.007202 75.0 101.022903 336.0 102.117401 25.0 109.027702 28.0 111.007202 26.0 113.023201 148.0 119.033401 46.0 121.028297 75.0 125.023399 24.0 129.018295 30.0 135.0439 42.0 137.023407 34.0 147.028793 59.0 149.059799 53.0 151.038696 26.0 161.045105 25.0 164.047195 86.0 164.083206 999.0 165.040497 33.0 165.054794 36.0 165.091202 115.0 167.034393 46.0 178.062698 35.0 179.070099 40.0 181.013504 44.0 181.050095 76.0 196.073105 272.0 197.044601 26.0 207.101898 54.0 211.096695 333.0 225.112503 218.0 358.128601 38.0 373.150299 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331700 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331700 SCANS=10161 71.013802 127.0 73.029404 154.0 83.013802 27.0 85.029503 66.0 87.008698 50.0 87.045097 29.0 89.024399 137.0 93.034599 25.0 96.960098 46.0 101.024399 311.0 103.0401 82.0 113.024498 52.0 115.040199 111.0 119.035004 71.0 119.050499 25.0 125.024498 66.0 131.035004 111.0 133.0298 22.0 135.045303 45.0 137.024704 19.0 143.035095 124.0 145.029602 21.0 145.050705 57.0 147.916306 34.0 147.925995 29.0 147.936096 20.0 152.011505 20.0 152.995895 28.0 161.024506 144.0 161.045395 27.0 163.061295 872.0 179.035004 20.0 179.056305 41.0 202.037796 21.0 202.050293 47.0 202.078796 447.0 202.100998 39.0 205.071793 173.0 243.102905 27.0 257.044891 28.0 265.092987 128.0 287.09259 186.0 287.222992 102.0 325.113892 32.0 449.144409 29.0 449.239197 999.0 449.266205 34.0 495.09549 68.0 495.130188 24.0 495.225098 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331701 PEPMASS=301.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 30.0071 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B2_589:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331701 SCANS=10162 50.339298 55.0 70.866402 43.0 100.9673 60.0 117.034698 106.0 144.708099 52.0 198.055801 192.0 210.054993 73.0 225.067307 131.0 227.084198 66.0 241.098007 459.0 253.097595 435.0 257.093292 137.0 271.10849 999.0 301.118896 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331702 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_078:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331702 SCANS=10163 55.0182 95.0 57.0336 233.0 59.012901 243.0 63.225201 83.0 71.013 180.0 71.205399 78.0 72.991997 111.0 73.028397 111.0 75.007301 117.0 85.028099 154.0 87.007401 999.0 92.027 72.0 92.806801 79.0 100.929703 78.0 101.023201 163.0 109.525002 94.0 113.023499 97.0 257.293488 80.0 282.813202 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331703 PEPMASS=204.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 69.9731 Da; putative annotation: N/A; putative formula: H-2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331703 SCANS=10164 87.924301 12.0 101.924004 13.0 103.919403 14.0 117.013199 394.0 123.945702 14.0 149.003098 10.0 158.9608 12.0 161.002899 999.0 162.006699 32.0 204.016907 23.0 204.992996 206.0 205.016403 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331704 PEPMASS=397.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 202.047 Da; putative annotation: N/A; putative formula: C12H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331704 SCANS=10165 57.0331 47.0 59.012299 24.0 61.008801 21.0 71.012398 35.0 75.007401 10.0 85.028099 59.0 89.023201 12.0 97.028 37.0 99.007301 197.0 110.034798 10.0 111.007599 18.0 113.023201 23.0 115.0196 23.0 119.0158 32.0 123.007301 39.0 129.018097 999.0 130.021698 32.0 141.018295 50.0 141.034897 23.0 157.030502 25.0 159.029007 172.0 167.014893 37.0 175.042206 156.0 177.039703 361.0 178.042801 11.0 184.029602 30.0 185.025497 246.0 202.039795 49.0 203.036301 482.0 204.039703 11.0 219.049606 14.0 221.046799 11.0 237.060806 37.0 318.149994 38.0 343.065887 23.0 361.078003 23.0 378.973297 16.0 379.085602 18.0 396.103088 28.0 396.862213 18.0 397.09491 205.0 397.133698 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331705 PEPMASS=501.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 159.9467 Da; putative annotation: N/A; putative formula: C4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331705 SCANS=10166 59.012299 323.0 67.268997 530.0 71.012398 95.0 89.022797 364.0 94.673103 57.0 101.022797 71.0 113.023102 67.0 114.305199 52.0 114.947899 101.0 115.013397 55.0 116.927002 222.0 119.0336 225.0 129.018005 264.0 143.034302 56.0 158.081207 472.0 158.938004 999.0 159.028702 92.0 159.040298 58.0 159.064896 226.0 159.084503 231.0 159.099701 50.0 179.054794 310.0 341.107697 479.0 363.608612 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331706 PEPMASS=431.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 208.0424 Da; putative annotation: N/A; putative formula: C8H8N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331706 SCANS=10167 121.023804 40.0 149.017502 355.0 164.040695 275.0 179.063705 151.0 193.006607 50.0 208.029999 88.0 223.052307 999.0 224.055695 53.0 310.582397 12.0 371.249298 11.0 385.099609 290.0 385.146515 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331707 PEPMASS=559.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 305.156 Da; putative annotation: N/A; putative formula: C16H23N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C2_Hilic_neg:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331707 SCANS=10168 61.9818 28.0 61.988899 47.0 79.957603 54.0 81.955803 87.0 96.959099 47.0 113.036003 115.0 139.049698 56.0 153.064102 89.0 155.078796 60.0 165.542007 46.0 166.053299 999.0 167.057098 294.0 168.048401 924.0 169.055206 78.0 170.051102 86.0 170.097305 94.0 171.076401 86.0 184.109802 89.0 190.088806 124.0 196.107697 84.0 201.094894 17.0 236.1008 129.0 254.048203 305.0 272.062012 405.0 272.074493 20.0 295.133209 21.0 307.145813 84.0 309.185394 105.0 339.212189 44.0 380.151398 117.0 431.256012 50.0 559.346191 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331708 PEPMASS=407.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 214.0959 Da; putative annotation: N/A; putative formula: C10H18N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:7878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331708 SCANS=10169 59.012402 549.0 71.012398 482.0 72.991501 304.0 73.027802 108.0 74.023102 139.0 75.007401 363.0 77.689102 43.0 78.957497 87.0 83.048599 57.0 85.027901 394.0 87.007103 222.0 89.022697 216.0 89.540604 40.0 92.926399 69.0 99.007004 43.0 101.022697 119.0 103.0019 123.0 113.022697 999.0 115.001801 56.0 116.926697 71.0 121.027702 56.0 131.033203 128.0 156.803406 45.0 157.011597 50.0 157.767593 43.0 161.008698 230.0 162.857101 42.0 167.621597 42.0 175.023407 166.0 187.111603 47.0 193.033401 557.0 200.175903 40.0 209.077499 146.0 215.106796 54.0 220.510605 123.0 243.013901 60.0 264.914795 55.0 267.034698 48.0 302.02121 40.0 320.559906 41.0 344.447815 43.0 406.999786 45.0 407.131012 939.0 407.207489 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331709 PEPMASS=657.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 464.141 Da; putative annotation: N/A; putative formula: C18H32N4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331709 SCANS=10170 117.033798 11.0 134.036194 181.0 149.059601 37.0 155.033905 20.0 173.044296 46.0 173.522095 10.0 173.542892 105.0 191.054901 30.0 193.049393 999.0 193.066803 11.0 194.052795 26.0 367.10199 530.0 368.105286 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331710 PEPMASS=652.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 327.1039 Da; putative annotation: N/A; putative formula: C9H13N9O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331710 SCANS=10171 119.049301 257.0 120.052696 81.0 163.039093 999.0 163.054306 18.0 163.062607 12.0 164.042404 405.0 165.044601 14.0 173.543304 62.0 325.091797 218.0 326.095215 219.0 327.097595 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331711 PEPMASS=847.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 462.1739 Da; putative annotation: N/A; putative formula: C25H28N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331711 SCANS=10172 94.576797 10.0 103.653801 11.0 142.979202 15.0 148.735703 27.0 148.7453 61.0 148.7565 49.0 148.766205 22.0 152.011093 37.0 153.276398 20.0 171.322693 18.0 173.538193 105.0 200.285202 22.0 206.992706 265.0 222.016006 527.0 223.020798 36.0 228.464798 21.0 300.997589 40.0 316.749908 22.0 370.054413 31.0 385.077301 999.0 386.079803 63.0 461.1315 118.0 558.926086 25.0 615.81842 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331712 PEPMASS=1169.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 504.1692 Da; putative annotation: N/A; putative formula: C24H24N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331712 SCANS=10173 109.996803 18.0 111.281799 30.0 113.023598 46.0 116.264603 21.0 129.306 29.0 131.081894 27.0 143.033997 39.0 161.044907 61.0 173.544098 736.0 179.055099 201.0 221.065903 96.0 222.891495 33.0 310.376892 43.0 341.10849 103.0 351.977203 37.0 383.118011 240.0 485.149414 83.0 503.159607 95.0 665.213318 999.0 666.218079 131.0 725.478516 49.0 827.272522 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331713 PEPMASS=280.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bergaptol (delta mass: 79.9607 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331713 SCANS=10174 88.038803 33.0 88.039597 57.0 88.040398 76.0 88.041199 60.0 88.042 35.0 96.959702 30.0 96.960602 28.0 117.030502 36.0 117.0317 131.0 117.032898 265.0 117.034103 402.0 117.035301 385.0 117.036499 243.0 117.037697 111.0 117.038902 29.0 119.049301 23.0 119.050499 30.0 145.025406 28.0 145.026993 55.0 145.028702 82.0 145.030304 73.0 145.031998 44.0 147.044006 31.0 147.0457 36.0 147.047394 25.0 163.037201 23.0 163.0392 36.0 163.041199 34.0 163.043198 21.0 173.020996 36.0 173.023193 58.0 173.025299 57.0 173.027496 36.0 201.009903 77.0 201.012604 307.0 201.015305 643.0 201.018005 999.0 201.020706 994.0 201.023407 643.0 201.026093 313.0 201.028793 96.0 201.031494 38.0 201.034195 30.0 201.036896 21.0 281.238586 72.0 281.243011 138.0 281.247498 198.0 281.252014 173.0 281.256409 105.0 281.260895 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331714 PEPMASS=378.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 181.062 Da; putative annotation: N/A; putative formula: C4H12N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:4173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331714 SCANS=10175 71.874802 45.0 71.875397 52.0 71.875999 45.0 72.0439 131.0 72.044502 251.0 72.045097 361.0 72.0457 309.0 72.046204 180.0 72.046799 62.0 85.039703 52.0 85.040398 76.0 85.0411 77.0 85.041901 53.0 98.036201 48.0 118.076103 47.0 127.047699 75.0 127.049004 182.0 127.0504 299.0 127.051804 319.0 127.053101 212.0 127.054497 107.0 140.043106 44.0 140.044693 85.0 140.046204 171.0 140.047806 147.0 140.049393 67.0 154.057999 50.0 154.059799 117.0 154.0616 174.0 154.063507 159.0 154.065308 72.0 180.0513 47.0 180.053604 57.0 180.055893 50.0 197.058197 44.0 197.060806 228.0 197.0634 547.0 197.065994 896.0 197.068695 999.0 197.071304 691.0 197.073898 369.0 197.076508 116.0 222.253403 47.0 251.8181 44.0 251.821899 55.0 251.825699 47.0 286.500214 51.0 286.504791 52.0 306.696411 46.0 306.701385 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331715 PEPMASS=278.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dinitrocatechol (delta mass: 79.9603 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331715 SCANS=10176 64.0177 41.0 64.018204 80.0 64.0187 118.0 64.019203 109.0 64.019699 67.0 64.020203 27.0 79.9571 22.0 79.957802 19.0 93.034599 19.0 111.005699 31.0 111.006798 78.0 111.007896 129.0 111.009003 145.0 111.010201 101.0 111.011299 54.0 139.000305 56.0 139.001801 104.0 139.003403 145.0 139.004898 121.0 139.0065 71.0 139.007996 26.0 169.000107 21.0 169.002197 25.0 169.004303 22.0 181.9888 18.0 181.991104 71.0 181.993393 155.0 181.995697 247.0 181.998093 256.0 182.000397 167.0 182.002701 82.0 182.005096 20.0 198.989807 56.0 198.992493 219.0 198.995102 536.0 198.997803 880.0 199.000397 999.0 199.003098 698.0 199.005798 374.0 199.008408 113.0 199.011093 35.0 199.013794 22.0 199.019196 30.0 279.218201 21.0 279.222595 84.0 279.227112 162.0 279.231506 238.0 279.235901 215.0 279.240295 132.0 279.244812 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331716 PEPMASS=311.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331716 SCANS=10177 57.0336 27.0 59.013 191.0 61.987499 18.0 71.0131 227.0 72.992401 215.0 73.0289 25.0 79.956802 23.0 80.964699 14.0 83.013496 13.0 83.049698 18.0 85.0289 461.0 85.033798 21.0 87.008102 13.0 87.044296 20.0 89.024002 107.0 91.054802 159.0 95.013397 135.0 96.959801 191.0 98.955597 78.0 101.0243 54.0 103.003403 60.0 110.2342 13.0 113.0243 999.0 114.027702 25.0 115.003601 83.0 129.019501 17.0 131.035004 53.0 133.014008 112.0 135.045303 87.0 146.961197 127.0 162.022903 21.0 162.056198 94.0 163.040298 65.0 164.017593 18.0 174.955902 330.0 175.024994 100.0 182.028397 19.0 193.035294 215.0 198.114304 18.0 199.117599 47.0 231.079102 15.0 232.062103 19.0 241.119797 53.0 242.013794 74.0 242.122894 407.0 242.996506 40.0 243.123398 136.0 310.141296 154.0 311.082001 23.0 311.139893 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331717 PEPMASS=540.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 365.1581 Da; putative annotation: N/A; putative formula: C19H28NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331717 SCANS=10178 52.495701 65.0 59.013401 71.0 61.4473 54.0 66.742897 53.0 75.008499 92.0 85.029297 142.0 89.6521 54.0 99.008904 90.0 103.002998 74.0 107.957703 57.0 113.0243 999.0 123.841698 63.0 129.019196 76.0 148.040497 257.0 173.093704 79.0 175.024307 337.0 182.401703 60.0 191.333405 74.0 215.103195 754.0 218.996506 93.0 262.125397 66.0 324.072113 844.0 433.691315 72.0 472.566315 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331718 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:068_p2_24h_VM_UR_Claudia_r1_DDA_NEG:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331718 SCANS=10179 52.608002 14.0 52.6171 24.0 52.619202 30.0 52.621899 22.0 52.628502 39.0 52.631302 22.0 52.633598 26.0 52.637402 31.0 52.639801 23.0 52.6418 20.0 52.645599 43.0 52.648602 29.0 52.654701 16.0 52.6637 24.0 52.668201 22.0 52.6759 19.0 52.6786 20.0 52.687698 18.0 52.688999 18.0 52.699001 21.0 52.710098 19.0 59.014099 30.0 67.585403 15.0 67.595299 15.0 67.598198 22.0 67.607002 14.0 67.610199 14.0 67.619003 24.0 67.628799 13.0 67.651299 17.0 67.666901 13.0 71.014 33.0 73.0298 18.0 75.009003 122.0 81.034798 66.0 85.029701 30.0 85.406303 21.0 87.008904 17.0 89.024597 22.0 89.992104 14.0 90.003899 14.0 90.015701 14.0 90.0728 14.0 97.029602 40.0 99.008904 78.0 99.045097 30.0 125.024498 62.0 131.035004 59.0 143.034897 253.0 161.045502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331719 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:178_p4_120min_VM_UR_Claudia_r1_DDA_NEG:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331719 SCANS=10180 53.101799 21.0 53.1134 23.0 53.117599 15.0 53.121799 15.0 53.123402 10.0 53.128101 16.0 53.130798 16.0 53.135201 12.0 53.147301 13.0 53.154301 11.0 53.174999 10.0 59.014099 39.0 68.218803 14.0 68.239502 11.0 69.034798 10.0 71.014 18.0 85.029701 40.0 89.024597 30.0 90.819298 12.0 97.029701 66.0 131.035004 104.0 143.035004 15.0 161.045502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331720 PEPMASS=437.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 96.0568 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331720 SCANS=10181 59.012699 302.0 64.417801 26.0 71.012802 278.0 75.036102 27.0 79.125298 23.0 80.263496 24.0 83.012703 62.0 85.028297 26.0 85.136002 29.0 85.393997 22.0 87.007698 245.0 89.0233 412.0 90.815804 22.0 93.069901 29.0 93.624802 23.0 97.5289 22.0 98.868896 25.0 101.0233 232.0 111.080498 33.0 113.023499 278.0 113.059799 515.0 119.033997 137.0 127.075302 99.0 131.033997 66.0 137.059799 283.0 141.018402 59.0 143.034195 118.0 153.905899 25.0 155.070496 96.0 161.044495 104.0 165.963303 25.0 167.070801 26.0 179.055298 280.0 216.491302 72.0 221.727005 27.0 222.426407 29.0 279.0242 28.0 286.147614 27.0 303.496094 32.0 323.098297 123.0 341.108307 999.0 348.124695 27.0 437.165894 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331721 PEPMASS=314.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 139.0629 Da; putative annotation: N/A; putative formula: C7H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331721 SCANS=10182 51.475601 17.0 51.743599 19.0 59.0135 78.0 71.013603 51.0 75.008598 56.0 83.246902 23.0 85.029297 221.0 87.556198 24.0 89.0243 25.0 95.013802 80.0 99.008698 94.0 99.110603 24.0 113.0243 620.0 117.019096 39.0 117.037903 156.0 123.032303 44.0 127.801697 22.0 129.019501 32.0 138.056 999.0 146.599701 25.0 151.040695 32.0 162.022598 30.0 171.066101 91.0 175.024399 127.0 178.051697 22.0 185.027603 33.0 185.547607 24.0 194.4776 22.0 203.787598 22.0 219.987595 23.0 234.077606 40.0 246.080505 147.0 250.313904 23.0 297.566406 24.0 314.035889 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331722 PEPMASS=247.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 62.0003 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B6_526:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331722 SCANS=10183 57.5368 22.0 58.367298 30.0 69.005501 27.0 103.454498 30.0 117.0345 43.0 131.050003 121.0 147.706802 27.0 148.509995 26.0 156.057999 114.0 157.065903 267.0 163.684601 27.0 168.715103 35.0 184.052902 47.0 185.060806 999.0 203.033493 32.0 203.071198 131.0 205.998093 29.0 247.061295 976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331723 PEPMASS=468.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 45.416 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331723 SCANS=10184 71.013802 21.0 83.050201 77.0 101.024498 26.0 109.029602 40.0 111.045197 211.0 113.024498 36.0 121.029503 14.0 123.045197 331.0 125.024498 20.0 137.024506 121.0 143.035004 11.0 155.035004 316.0 159.029907 10.0 161.045593 235.0 169.014297 60.0 170.0177 14.0 202.078796 28.0 202.095901 23.0 202.100494 15.0 273.098114 38.0 275.019714 22.0 276.022888 14.0 285.098114 84.0 300.999115 85.0 302.002502 44.0 316.535004 19.0 317.088013 105.0 392.039001 26.0 392.540497 105.0 393.041809 22.0 423.129791 999.0 423.157806 11.0 468.545807 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331724 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331724 SCANS=10185 71.013 255.0 76.934898 36.0 85.028603 267.0 87.007896 120.0 89.023499 922.0 89.5037 35.0 95.013 52.0 101.023499 484.0 113.023399 580.0 114.813499 35.0 119.033897 342.0 125.023102 76.0 131.033997 188.0 133.117203 48.0 137.597504 38.0 143.033798 479.0 148.746704 54.0 149.044693 67.0 150.041 71.0 161.044403 406.0 167.927597 42.0 173.544693 288.0 179.054794 999.0 219.844803 46.0 225.1548 39.0 225.405594 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331725 PEPMASS=520.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 341.1631 Da; putative annotation: N/A; putative formula: C13H23N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E12:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331725 SCANS=10186 53.842201 264.0 59.013401 999.0 71.013702 351.0 73.224998 318.0 74.4571 278.0 87.642998 295.0 89.024696 707.0 101.024597 597.0 113.024498 377.0 152.773804 342.0 179.046997 302.0 228.350006 400.0 240.9729 316.0 315.160187 704.0 477.218292 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331726 PEPMASS=307.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.0783 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331726 SCANS=10187 71.334702 49.0 71.461601 48.0 73.1661 52.0 73.173798 48.0 85.029503 145.0 95.013802 111.0 100.270599 51.0 103.283401 47.0 113.0243 999.0 116.658203 50.0 121.566803 47.0 123.069298 43.0 129.019104 107.0 131.071198 974.0 131.317307 52.0 131.441803 89.0 131.466995 48.0 131.4758 154.0 131.4814 55.0 131.492798 184.0 131.499893 62.0 131.509995 193.0 131.515396 100.0 131.528198 68.0 131.565903 47.0 139.003403 149.0 157.013901 284.0 167.466995 45.0 174.858704 47.0 175.024506 426.0 175.655807 44.0 182.663895 44.0 184.371002 43.0 184.718506 46.0 185.629105 49.0 190.053802 100.0 190.073303 53.0 191.057205 95.0 192.049698 85.0 195.220596 56.0 203.471298 50.0 213.694397 63.0 234.065796 44.0 245.103104 126.0 247.082001 163.0 262.098114 42.0 268.742188 45.0 277.625793 44.0 289.09201 791.0 290.095398 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331727 PEPMASS=124.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Creatinine (delta mass: 12.4484 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331727 SCANS=10188 58.007 31.0 59.013802 794.0 60.017101 21.0 68.001404 67.0 68.997002 190.0 69.003098 45.0 70.003601 23.0 71.013199 45.0 71.047997 216.0 78.961304 24.0 79.956398 410.0 79.964798 48.0 83.062202 25.0 85.028503 75.0 93.031197 78.0 93.043602 169.0 99.007797 80.0 102.061996 163.0 112.049797 999.0 113.055801 86.0 114.021004 115.0 115.042503 246.0 115.074303 58.0 116.071198 218.0 119.036301 88.0 121.0009 89.0 124.988998 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331728 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_C_FrNEG:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331728 SCANS=10189 66.0336 38.0 66.033798 117.0 66.034103 374.0 66.034302 696.0 66.034599 999.0 66.034798 887.0 66.035103 544.0 66.035301 227.0 66.035599 57.0 68.013802 34.0 80.9646 54.0 80.964897 87.0 80.965302 97.0 80.965599 66.0 80.966003 34.0 94.028801 54.0 94.029198 108.0 94.029701 163.0 94.030098 155.0 94.030502 98.0 94.030998 45.0 96.0448 32.0 96.045197 52.0 96.045601 58.0 96.046097 40.0 109.015404 37.0 109.0159 95.0 109.016403 157.0 109.016998 182.0 109.017502 128.0 109.017998 70.0 110.023003 33.0 110.023499 107.0 110.024101 192.0 110.024597 264.0 110.0252 221.0 110.025703 133.0 110.026299 52.0 124.038803 62.0 124.039497 127.0 124.0401 196.0 124.040802 193.0 124.041397 124.0 124.042099 60.0 154.048798 53.0 154.049698 116.0 154.050598 185.0 154.051498 194.0 154.052399 129.0 154.053299 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331729 PEPMASS=827.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzyl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside (delta mass: 414.1523 Da; putative annotation: N/A; putative formula: C32H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331729 SCANS=10190 59.013302 171.0 71.013298 22.0 99.045197 321.0 101.024498 111.0 106.2705 10.0 125.024399 100.0 143.034897 13.0 161.045395 42.0 269.103088 60.0 311.114197 66.0 324.535004 11.0 351.145111 33.0 413.145386 999.0 639.16217 11.0 685.442322 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331730 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coumestrol (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331730 SCANS=10191 65.0019 22.0 135.007599 13.0 136.986801 41.0 148.955505 53.0 153.018005 16.0 171.044006 58.0 197.059097 10.0 211.039307 14.0 239.0345 328.0 241.050598 46.0 267.029602 999.0 285.040405 46.0 285.072388 14.0 285.170807 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331731 PEPMASS=569.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 226.0628 Da; putative annotation: N/A; putative formula: C14H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096848_n:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331731 SCANS=10192 54.431599 79.0 59.012402 948.0 71.012299 723.0 74.061096 108.0 85.028099 95.0 87.007202 216.0 89.023102 999.0 101.022797 169.0 113.022903 213.0 133.658401 95.0 135.0439 218.0 149.044006 113.0 165.055099 134.0 181.050095 220.0 194.683807 105.0 195.065399 173.0 313.072205 201.0 328.094086 242.0 343.118896 676.0 346.101196 98.0 353.577087 97.0 356.127686 329.0 371.150513 990.0 398.465912 100.0 493.16629 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331732 PEPMASS=780.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 604.9752 Da; putative annotation: N/A; putative formula: C18H11N11O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:7403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331732 SCANS=10193 71.012398 317.0 72.991699 166.0 73.028 52.0 74.023102 39.0 75.007301 275.0 79.955803 88.0 83.012398 34.0 85.028 602.0 87.007301 163.0 89.022903 103.0 95.012398 136.0 96.958603 531.0 99.007202 165.0 101.023003 43.0 103.002098 94.0 113.022903 999.0 114.026299 56.0 115.002098 65.0 117.017799 69.0 118.9646 50.0 129.018097 55.0 133.013 33.0 146.960297 34.0 154.995102 47.0 157.013199 46.0 159.0289 33.0 175.023895 280.0 177.054703 113.0 193.033997 145.0 230.959305 35.0 264.994995 37.0 333.206604 772.0 334.210205 181.0 345.155304 35.0 347.170013 84.0 353.087006 49.0 375.06839 97.0 383.153687 34.0 407.115387 92.0 409.151703 45.0 461.143005 62.0 481.245392 35.0 505.206604 47.0 509.239014 160.0 510.242188 60.0 539.250977 37.0 541.266174 173.0 542.265991 55.0 563.244324 73.0 600.289185 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331733 PEPMASS=495.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 203.0779 Da; putative annotation: N/A; putative formula: C5H5N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC02_Hilic_neg:scan:3885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331733 SCANS=10194 61.987499 33.0 83.014198 116.0 87.007202 13.0 88.042999 53.0 89.0243 999.0 98.026497 42.0 100.038498 71.0 101.020401 28.0 110.030098 74.0 112.0355 90.0 124.038498 134.0 131.085693 32.0 138.054596 33.0 142.057205 177.0 153.067596 17.0 166.058197 109.0 184.062698 211.0 200.144302 40.0 202.071701 80.0 224.102402 63.0 274.096893 632.0 292.1091 97.0 292.116913 72.0 334.117096 336.0 352.85199 53.0 434.809204 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331734 PEPMASS=1169.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 828.1687 Da; putative annotation: N/A; putative formula: C45H32O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331734 SCANS=10195 113.0233 38.0 113.023903 34.0 119.033302 39.0 119.033997 50.0 119.034698 39.0 161.043793 48.0 161.044907 48.0 179.0513 44.0 179.052597 105.0 179.053894 171.0 179.055206 196.0 179.056503 137.0 179.0578 74.0 180.058701 35.0 237.084 37.0 237.085999 124.0 237.087906 225.0 237.089905 312.0 237.091797 263.0 237.093796 158.0 237.095795 62.0 238.0905 50.0 238.092499 76.0 238.094406 78.0 238.096405 50.0 275.046906 35.0 341.094086 54.0 341.097504 199.0 341.100891 511.0 341.104309 847.0 341.107605 999.0 341.110992 717.0 341.11441 395.0 341.117798 124.0 341.121185 34.0 342.100708 84.0 342.104004 219.0 342.107391 366.0 342.110809 435.0 342.114197 315.0 342.117615 174.0 342.121002 54.0 513.136475 57.0 513.142822 72.0 513.148987 55.0 514.136292 41.0 514.142578 63.0 514.148804 64.0 514.15509 42.0 618.15863 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331735 PEPMASS=374.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 207.0144 Da; putative annotation: N/A; putative formula: C13H5NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331735 SCANS=10196 50.2985 17.0 51.6679 18.0 55.666 20.0 57.0331 24.0 61.9869 72.0 67.778198 21.0 81.033096 53.0 83.012497 97.0 98.893097 22.0 102.955498 973.0 102.962402 37.0 104.678101 20.0 107.012398 32.0 109.028503 27.0 112.9842 173.0 116.444099 23.0 118.964699 29.0 123.0439 377.0 125.014801 33.0 125.0233 291.0 132.970901 22.0 135.044098 80.0 136.047195 31.0 138.780701 21.0 146.9599 136.0 151.002502 66.0 167.033997 999.0 168.037201 59.0 170.943298 72.0 174.955399 235.0 211.076401 49.0 238.931198 106.0 260.775909 23.0 271.059204 51.0 289.072113 603.0 290.076202 117.0 304.91449 130.0 311.054199 62.0 329.02179 25.0 349.991211 22.0 373.026093 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331736 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 242.0793 Da; putative annotation: N/A; putative formula: C11H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:3796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331736 SCANS=10197 53.8069 94.0 59.012501 581.0 59.185101 87.0 59.432201 78.0 61.9869 999.0 62.3018 89.0 62.317902 101.0 65.694901 86.0 66.662804 94.0 68.994102 108.0 71.012497 385.0 72.991997 118.0 82.143303 112.0 89.022903 585.0 92.174797 190.0 101.023201 265.0 101.393799 87.0 109.428703 84.0 112.984901 124.0 113.022797 128.0 119.033699 185.0 129.974304 141.0 145.028595 293.0 146.964203 216.0 149.006607 111.0 161.023499 304.0 162.031006 322.0 177.054504 185.0 179.054596 286.0 195.066605 114.0 346.118286 91.0 357.118591 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331737 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 111.9646 Da; putative annotation: N/A; putative formula: O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331737 SCANS=10198 57.0331 85.0 59.012402 763.0 71.012299 509.0 72.9916 601.0 73.027901 244.0 75.007202 247.0 79.955803 383.0 83.012497 63.0 85.027901 658.0 87.007103 334.0 89.022903 334.0 95.012398 105.0 96.958504 101.0 99.007301 171.0 101.022797 277.0 103.002098 377.0 109.028198 70.0 109.064201 61.0 113.022903 999.0 120.043999 79.0 123.043503 91.0 124.005997 117.0 127.049896 80.0 128.033997 78.0 129.017807 61.0 131.033707 168.0 132.044006 123.0 133.013 80.0 135.044006 273.0 145.059906 178.0 146.023407 103.0 146.9599 98.0 147.031601 178.0 148.039093 303.0 149.059494 158.0 153.054504 64.0 157.012894 61.0 160.039001 425.0 161.060104 66.0 174.054703 64.0 174.955597 66.0 175.023697 107.0 193.034607 718.0 194.038193 65.0 197.014297 320.0 203.031906 98.0 212.0383 100.0 225.076508 62.0 237.076294 60.0 282.990997 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331738 PEPMASS=237.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 78.0508 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:5868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331738 SCANS=10199 87.764999 19.0 88.039803 174.0 89.0448 83.0 91.055603 138.0 92.058998 109.0 101.038696 31.0 103.053497 47.0 103.057899 21.0 104.051399 32.0 104.059502 42.0 104.064201 21.0 108.022301 54.0 115.051598 100.0 117.0522 56.0 118.068398 22.0 119.069801 45.0 121.032402 62.0 122.037498 17.0 124.021698 121.0 130.0439 41.0 133.031296 173.0 143.0495 173.0 146.0383 37.0 147.046005 232.0 148.050705 188.0 158.040695 123.0 159.045105 999.0 159.546005 27.0 160.054001 507.0 163.035995 26.0 163.045303 59.0 164.067596 13.0 165.076996 53.0 175.041702 96.0 175.077698 463.0 176.0495 41.0 178.059006 69.0 204.040802 44.0 219.065201 382.0 237.095703 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331739 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:9242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331739 SCANS=10200 59.013 64.0 71.0131 40.0 83.049599 840.0 84.053001 53.0 89.024002 69.0 108.0214 12.0 109.029297 109.0 121.029297 596.0 122.0327 43.0 123.044998 65.0 135.044998 14.0 147.044998 46.0 161.060593 13.0 169.014099 22.0 204.078995 111.0 205.087006 360.0 206.090195 48.0 217.087006 13.0 219.102493 789.0 220.105896 116.0 341.139313 999.0 342.1427 242.0 343.145294 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331740 PEPMASS=388.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 47.3111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331740 SCANS=10201 59.012402 431.0 59.014 15.0 60.0158 19.0 61.9869 93.0 65.764198 60.0 65.765999 118.0 71.012398 66.0 89.022903 190.0 101.023003 60.0 113.022797 42.0 119.033501 79.0 131.034302 16.0 141.010605 11.0 141.016098 296.0 142.018906 143.0 143.034103 49.0 149.9095 10.0 152.994293 57.0 161.044998 67.0 164.034302 39.0 174.479706 10.0 179.055603 285.0 180.990494 15.0 185.258698 10.0 199.000595 14.0 256.061615 10.0 260.700104 10.0 278.221497 11.0 279.2323 147.0 280.237305 857.0 281.247986 21.0 283.242615 47.0 283.265198 182.0 284.246796 60.0 284.267395 999.0 285.270111 19.0 306.252106 15.0 327.232208 40.0 328.236389 86.0 328.284698 100.0 333.193787 10.0 341.108307 776.0 342.111603 129.0 388.156311 340.0 388.2146 13.0 388.254395 155.0 388.305298 62.0 388.330688 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331741 PEPMASS=684.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 343.1211 Da; putative annotation: N/A; putative formula: C22H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331741 SCANS=10202 59.012402 412.0 61.9869 31.0 71.012398 49.0 78.957703 16.0 80.393097 11.0 84.989502 19.0 89.022903 207.0 90.026398 11.0 94.923698 20.0 101.023003 57.0 113.023399 20.0 115.038696 52.0 116.971603 13.0 119.0336 90.0 120.037003 16.0 121.028 129.0 131.0336 14.0 141.016098 18.0 143.034103 31.0 149.044601 10.0 152.995193 33.0 161.044907 42.0 171.101807 15.0 179.055801 244.0 180.058701 96.0 193.608902 10.0 213.165298 20.0 221.118393 37.0 253.2173 15.0 255.2323 60.0 279.2323 43.0 280.235199 13.0 281.248291 209.0 282.252808 50.0 283.265289 359.0 284.267303 35.0 303.232208 17.0 305.25061 10.0 341.108398 979.0 341.221893 14.0 342.111511 999.0 342.135498 11.0 342.228485 17.0 401.244598 19.0 594.119995 73.0 631.481384 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331742 PEPMASS=607.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 458.1939 Da; putative annotation: N/A; putative formula: C25H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F12:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331742 SCANS=10203 59.013199 253.0 63.801201 153.0 71.013 276.0 89.024002 999.0 98.659302 158.0 99.008598 245.0 101.0243 249.0 107.266998 175.0 113.025002 170.0 122.981796 190.0 125.096703 174.0 131.035095 389.0 149.045593 459.0 160.257401 160.0 161.806793 220.0 175.630493 184.0 238.421097 181.0 242.729004 207.0 244.166199 171.0 260.268005 192.0 295.134186 207.0 313.144501 532.0 374.532806 191.0 398.412994 204.0 399.073486 211.0 607.23999 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331743 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALICIN (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RZM_BESC-360-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run557:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331743 SCANS=10204 59.013699 55.0 71.013802 53.0 73.029404 49.0 75.008598 15.0 83.176804 14.0 85.029503 15.0 86.000999 22.0 87.008698 17.0 87.784103 11.0 89.024399 123.0 99.008698 106.0 101.024498 107.0 109.029999 14.0 111.008797 179.0 113.024498 92.0 119.035004 81.0 121.029503 137.0 125.024597 20.0 129.019394 120.0 131.035004 39.0 137.024796 19.0 141.019394 52.0 143.035202 29.0 147.081696 11.0 148.799194 12.0 159.029907 999.0 159.037598 17.0 161.0457 39.0 167.035004 23.0 169.122803 12.0 173.495193 61.0 173.505005 50.0 174.956207 35.0 179.056198 290.0 185.082108 91.0 191.071793 27.0 202.078796 483.0 202.095901 105.0 202.100494 65.0 202.107407 36.0 205.035706 15.0 215.071503 29.0 233.081894 122.0 275.113708 97.0 277.071991 68.0 285.097992 710.0 285.117188 22.0 321.057098 254.0 321.075409 163.0 321.119293 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331744 PEPMASS=781.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 602.383 Da; putative annotation: N/A; putative formula: C35H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331744 SCANS=10205 56.2495 217.0 57.1189 199.0 59.012901 999.0 71.012901 708.0 77.286903 194.0 89.023499 648.0 94.742897 190.0 100.027298 188.0 100.760201 215.0 101.023697 769.0 104.871902 230.0 111.463699 194.0 113.023697 508.0 119.662804 211.0 126.904297 275.0 156.760696 231.0 161.046204 233.0 189.724503 208.0 221.405701 924.0 415.321503 829.0 559.366699 357.0 691.082275 242.0 711.993774 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331745 PEPMASS=296.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 114.0176 Da; putative annotation: N/A; putative formula: C2H2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060043:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331745 SCANS=10206 120.995796 16.0 127.126297 19.0 133.122192 25.0 145.021896 139.0 146.055801 12.0 149.054199 29.0 150.135803 14.0 164.068695 999.0 165.082199 103.0 250.907501 15.0 253.122604 39.0 277.045502 40.0 278.112701 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331746 PEPMASS=703.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.1744 Da; putative annotation: N/A; putative formula: C35H28N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_C8_706:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331746 SCANS=10207 57.473999 35.0 58.580101 38.0 59.012901 336.0 69.869003 42.0 71.013 354.0 73.028702 244.0 73.9198 37.0 74.088097 42.0 76.138802 38.0 83.013397 110.0 89.023903 265.0 97.029297 148.0 99.871399 45.0 101.024101 399.0 103.119003 47.0 108.314201 41.0 113.024101 112.0 119.035004 76.0 143.034698 107.0 156.857895 49.0 161.045303 999.0 179.055801 418.0 341.110413 110.0 359.475586 48.0 396.619904 52.0 554.111511 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331747 PEPMASS=491.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 312.1594 Da; putative annotation: N/A; putative formula: C17H20N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331747 SCANS=10208 57.034801 989.0 57.038399 41.0 59.014099 999.0 59.017899 60.0 61.6446 30.0 71.014198 295.0 73.029701 166.0 85.0299 86.0 89.025002 270.0 99.045601 857.0 101.024902 569.0 113.025101 226.0 119.035599 140.0 125.025101 309.0 131.035904 54.0 143.035004 48.0 143.590302 34.0 149.098206 66.0 159.031693 33.0 161.046295 237.0 167.108398 31.0 174.788406 36.0 179.056 53.0 185.119598 47.0 221.067596 86.0 329.161804 120.0 347.172607 501.0 389.180389 41.0 404.894989 33.0 455.014801 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331748 PEPMASS=821.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 646.302 Da; putative annotation: N/A; putative formula: C44H42N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:8612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331748 SCANS=10209 67.383904 66.0 71.012299 80.0 72.825699 77.0 72.991501 98.0 75.007301 160.0 77.4505 68.0 85.027901 414.0 92.1082 424.0 93.9757 91.0 95.012199 85.0 103.002098 145.0 113.023003 999.0 116.981697 182.0 123.712402 88.0 175.023605 360.0 193.034103 120.0 209.029099 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331749 PEPMASS=661.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 508.1579 Da; putative annotation: N/A; putative formula: C24H28O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331749 SCANS=10210 67.018204 11.0 71.013496 38.0 81.034103 19.0 83.013603 14.0 85.029099 61.0 93.034302 42.0 95.013702 69.0 99.0084 12.0 101.0242 16.0 108.021698 999.0 109.029503 211.0 111.008698 16.0 113.024597 24.0 121.029602 57.0 122.037201 54.0 123.009003 109.0 123.045197 107.0 124.0168 14.0 135.008804 18.0 135.044601 13.0 137.0242 49.0 146.037506 11.0 149.024506 196.0 150.020004 15.0 150.032303 338.0 151.003998 43.0 151.039993 63.0 152.011505 718.0 153.019394 208.0 164.047897 19.0 165.019501 59.0 165.042892 13.0 165.055695 141.0 166.0271 28.0 167.035004 106.0 180.042007 16.0 181.013901 30.0 181.050507 34.0 195.028503 16.0 195.065903 11.0 281.0672 11.0 311.077087 15.0 464.096985 115.0 465.103394 94.0 479.120911 39.0 519.110718 13.0 613.159302 40.0 625.157776 14.0 643.168091 122.0 661.177917 893.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331750 PEPMASS=429.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sordariol (delta mass: 206.0991 Da; putative annotation: N/A; putative formula: C10H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331750 SCANS=10211 110.010902 14.0 113.046898 16.0 123.367302 24.0 131.048798 88.0 133.061707 32.0 143.050507 213.0 145.026505 23.0 147.042999 19.0 149.060104 107.0 151.075394 91.0 161.059494 602.0 171.045593 12.0 177.056702 96.0 179.069794 288.0 206.022095 22.0 223.097397 999.0 224.096802 20.0 399.173615 19.0 429.186401 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331751 PEPMASS=702.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 523.1393 Da; putative annotation: N/A; putative formula: C30H17N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_96:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331751 SCANS=10212 50.587799 128.0 58.490299 114.0 59.0144 716.0 71.011299 173.0 71.015701 280.0 73.0308 182.0 82.605202 107.0 87.007599 208.0 89.0224 833.0 90.026604 141.0 98.037201 113.0 101.019402 216.0 101.027603 521.0 102.522499 119.0 109.785797 118.0 113.024696 414.0 119.034103 295.0 143.0271 252.0 143.0401 283.0 145.110901 166.0 146.405106 164.0 146.427704 309.0 146.438095 197.0 161.048004 481.0 162.049805 155.0 179.056198 999.0 180.057404 297.0 221.054199 164.0 221.075897 228.0 260.661713 150.0 323.58429 128.0 383.095001 232.0 383.141205 141.0 384.148804 236.0 403.543701 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331752 PEPMASS=160.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 70.982 Da; putative annotation: N/A; putative formula: C2HNS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0176_1:scan:3207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331752 SCANS=10213 58.0047 10.0 59.012501 300.0 61.987099 13.0 71.012497 331.0 72.991798 19.0 73.028099 16.0 87.0075 999.0 87.021797 14.0 88.021301 124.0 89.023003 73.0 99.0075 30.0 103.002502 14.0 112.986801 39.0 114.000702 23.0 115.002296 54.0 116.016296 25.0 117.000298 20.0 117.0186 10.0 126.018204 12.0 159.076706 34.0 160.006302 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331753 PEPMASS=352.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 208.0798 Da; putative annotation: N/A; putative formula: C7H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331753 SCANS=10214 92.042297 12.0 100.076599 20.0 116.0597 999.0 117.063202 24.0 126.0411 12.0 142.037506 35.0 144.052994 296.0 188.046707 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331754 PEPMASS=415.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 90.1233 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_56_73_Pool_Ascentis_neg-Pool:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331754 SCANS=10215 102.054901 22.0 183.011597 390.0 197.026001 124.0 293.175293 190.0 311.297791 117.0 325.1875 999.0 415.107391 45.0 415.309998 181.0 415.333496 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331755 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 236.0892 Da; putative annotation: N/A; putative formula: C9H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:4316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331755 SCANS=10216 59.013199 63.0 59.635399 11.0 71.013397 226.0 72.992699 14.0 73.0289 44.0 83.013496 16.0 85.029198 73.0 87.008301 43.0 89.0242 107.0 95.013603 17.0 99.008499 23.0 101.024399 240.0 113.024597 113.0 119.034798 43.0 125.0243 36.0 127.040001 12.0 143.034897 31.0 145.050705 37.0 159.029999 28.0 161.045502 239.0 179.056305 56.0 204.376801 11.0 221.065598 26.0 232.9758 20.0 235.082199 350.0 263.077087 32.0 323.098602 33.0 348.234985 14.0 369.653809 13.0 397.134796 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331756 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 242.1154 Da; putative annotation: N/A; putative formula: C12H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331756 SCANS=10217 71.013802 324.0 73.029404 135.0 83.013802 76.0 85.029404 203.0 89.024399 91.0 95.013802 42.0 97.029503 32.0 99.008698 57.0 101.024399 265.0 103.235497 18.0 109.029602 37.0 111.081596 33.0 112.985603 44.0 113.024498 186.0 121.029602 107.0 123.045197 295.0 125.024399 34.0 137.024506 55.0 139.076508 497.0 140.885605 17.0 141.0009 19.0 143.035095 51.0 146.962906 19.0 156.967606 20.0 159.029907 90.0 160.016907 31.0 161.045593 999.0 165.019104 21.0 173.493698 44.0 173.503006 80.0 175.039993 24.0 179.055893 25.0 180.042999 23.0 195.066299 145.0 195.102798 123.0 202.078796 811.0 202.096405 53.0 202.101105 71.0 202.982605 24.0 223.6064 20.0 225.112595 20.0 238.373001 19.0 243.676605 18.0 253.996307 22.0 271.108887 48.0 289.072113 110.0 311.054901 41.0 357.117493 28.0 357.155792 735.0 403.160492 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331757 PEPMASS=344.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 45.9954 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_2_NEG:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331757 SCANS=10218 83.0504 21.0 129.870697 67.0 170.156097 19.0 185.014008 50.0 210.992905 25.0 214.145905 38.0 268.088196 82.0 270.070801 10.0 270.103607 181.0 272.065002 10.0 298.098785 999.0 306.040497 32.0 308.040009 25.0 344.016907 42.0 344.104492 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331758 PEPMASS=160.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 11.4078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_11:scan:3430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331758 SCANS=10219 51.324799 87.0 59.0126 490.0 60.482498 89.0 66.001602 84.0 68.747498 78.0 71.012703 379.0 73.028297 802.0 81.033401 150.0 83.012497 172.0 85.028198 999.0 89.023201 332.0 99.043999 90.0 101.022903 111.0 109.789597 111.0 113.022301 103.0 131.033997 682.0 160.039001 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331759 PEPMASS=207.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 16.9889 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:3642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331759 SCANS=10220 41.996101 214.0 59.016201 250.0 65.015297 214.0 79.951797 214.0 80.985603 250.0 92.014503 214.0 109.024803 214.0 116.030899 214.0 119.009399 214.0 120.041901 500.0 121.037102 250.0 123.039902 214.0 133.034393 250.0 134.059204 214.0 135.070007 214.0 136.018997 214.0 145.019104 250.0 149.087006 214.0 159.018097 250.0 160.042297 500.0 161.039505 749.0 162.045197 214.0 163.054001 999.0 165.814896 214.0 176.025894 250.0 179.108398 214.0 189.024399 214.0 190.044006 500.0 192.110992 214.0 205.079895 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331760 PEPMASS=226.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 59.9756 Da; putative annotation: N/A; putative formula: CHOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331760 SCANS=10221 34.967201 94.0 40.014801 20.0 42.002701 23.0 43.016102 20.0 59.006699 70.0 60.016102 47.0 61.9897 47.0 65.008698 23.0 70.030197 23.0 71.014503 20.0 79.049896 23.0 80.018799 23.0 80.963203 20.0 85.007202 20.0 87.003998 23.0 88.0084 20.0 91.775101 20.0 92.029701 23.0 93.069397 23.0 94.027702 20.0 94.977303 20.0 104.054199 23.0 106.037697 209.0 107.042999 117.0 111.024101 23.0 119.0466 336.0 120.0485 633.0 120.686798 23.0 121.063797 817.0 122.064796 999.0 123.040298 70.0 124.047897 70.0 125.014 94.0 135.036102 23.0 137.0112 47.0 138.028107 23.0 150.001907 23.0 150.575607 23.0 151.034698 308.0 152.043304 286.0 152.176804 23.0 155.066605 23.0 165.054398 144.0 166.057999 227.0 167.061096 23.0 180.994797 23.0 183.063507 23.0 195.011307 23.0 196.005707 23.0 225.069702 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331761 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-methylquinoline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:6_b2t1_Pbt:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331761 SCANS=10222 50.848598 14.0 52.1973 17.0 71.124802 13.0 112.050697 13.0 135.642303 16.0 137.095398 15.0 142.065399 999.0 166.075897 13.0 186.055496 365.0 210.131699 20.0 226.036102 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331762 PEPMASS=278.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:3649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331762 SCANS=10223 56.0126 10.0 65.703697 10.0 69.230103 88.0 96.776604 14.0 96.7817 21.0 118.028297 16.0 119.036201 34.0 122.022903 26.0 134.023895 11.0 135.031204 24.0 136.0392 27.0 163.025208 19.0 177.700897 11.0 178.017105 15.0 178.033798 23.0 178.050003 999.0 178.061295 19.0 219.510101 12.0 277.704407 10.0 278.070709 11.0 278.103302 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331763 PEPMASS=424.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 245.1344 Da; putative annotation: N/A; putative formula: C14H19N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:2853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331763 SCANS=10224 58.005199 14.0 59.013199 139.0 60.016701 17.0 71.013397 273.0 72.016701 56.0 72.992599 15.0 73.029099 49.0 81.034203 11.0 83.013702 14.0 83.049797 167.0 84.053299 57.0 85.029198 74.0 86.032402 11.0 87.0084 32.0 89.0242 377.0 90.027496 68.0 99.0084 21.0 101.024399 309.0 102.027901 70.0 109.029602 41.0 110.0326 15.0 111.044998 18.0 113.024399 124.0 114.027702 54.0 119.034897 176.0 120.0383 50.0 123.045197 179.0 124.0485 91.0 125.024399 26.0 131.034805 30.0 137.024506 95.0 138.028198 36.0 143.035202 50.0 144.0383 26.0 145.0298 19.0 146.032898 12.0 149.0457 13.0 155.035004 143.0 156.038498 79.0 156.050598 11.0 161.045395 157.0 162.048798 78.0 179.056107 389.0 180.059494 193.0 221.066406 71.0 222.070404 63.0 262.137695 23.0 318.092285 11.0 424.132812 331.0 424.190002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331764 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 362.2108 Da; putative annotation: N/A; putative formula: C22H26N4O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F1:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331764 SCANS=10225 53.9394 11.0 54.598499 13.0 55.018299 21.0 57.033901 24.0 59.013199 255.0 64.1689 13.0 71.013298 544.0 73.029099 209.0 81.0345 17.0 83.013802 40.0 85.029198 197.0 87.008598 23.0 89.024101 219.0 95.014099 36.0 97.0299 31.0 99.008598 94.0 99.045601 14.0 101.024399 619.0 113.024597 295.0 113.0326 17.0 119.035599 61.0 125.025002 31.0 129.020203 25.0 131.035095 139.0 143.035706 50.0 149.045593 15.0 153.055695 34.0 154.714005 13.0 159.029602 83.0 161.0457 352.0 166.026993 89.0 181.050797 268.0 181.065308 22.0 182.023407 48.0 191.055695 16.0 197.045303 155.0 209.156006 59.0 231.644394 19.0 282.413391 14.0 286.668213 14.0 341.088593 38.0 341.135315 14.0 368.619598 17.0 371.207397 999.0 408.758087 19.0 503.249695 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331765 PEPMASS=535.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 240.0843 Da; putative annotation: N/A; putative formula: C8H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B3:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331765 SCANS=10226 57.527699 181.0 61.781399 173.0 83.049698 247.0 89.024101 674.0 101.024002 299.0 116.928497 999.0 121.159798 247.0 124.507599 202.0 165.975403 192.0 173.567093 203.0 179.056793 243.0 189.092499 989.0 295.134186 933.0 350.164795 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331766 PEPMASS=889.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 696.1562 Da; putative annotation: N/A; putative formula: C32H32N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331766 SCANS=10227 133.028107 29.0 134.035995 12.0 135.043793 121.0 137.0233 26.0 161.023193 81.0 178.025894 13.0 179.033905 178.0 192.041595 13.0 193.049606 999.0 194.053299 32.0 339.049805 24.0 373.092499 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331767 PEPMASS=385.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 203.9326 Da; putative annotation: N/A; putative formula: C3HN4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331767 SCANS=10228 54.182999 45.0 56.656101 43.0 57.8172 43.0 59.013199 270.0 60.986401 187.0 69.615501 45.0 71.0131 182.0 89.023903 122.0 91.891296 48.0 99.021599 56.0 101.001801 74.0 101.024002 96.0 110.779999 50.0 181.071899 999.0 181.087906 40.0 203.050903 61.0 209.393707 49.0 218.826294 57.0 294.336609 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331768 PEPMASS=361.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 182.0572 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331768 SCANS=10229 50.049702 76.0 59.014099 999.0 71.014198 245.0 73.030098 95.0 85.029701 84.0 89.024902 192.0 98.912697 67.0 101.0252 310.0 113.0252 190.0 127.001999 881.0 161.0466 226.0 251.1147 804.0 280.863098 74.0 317.053192 109.0 319.10321 185.0 338.262604 74.0 361.047607 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331769 PEPMASS=414.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 265.1172 Da; putative annotation: N/A; putative formula: C11H23NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331769 SCANS=10230 50.428699 18.0 59.012402 117.0 61.987099 26.0 63.3811 21.0 65.147202 19.0 71.012398 132.0 82.112099 21.0 83.565002 17.0 89.022903 520.0 97.062302 20.0 98.9739 20.0 101.023003 356.0 102.054802 43.0 103.002296 252.0 113.023102 93.0 119.033699 49.0 128.921097 20.0 131.033905 307.0 149.044495 999.0 161.044403 33.0 183.550201 21.0 185.365601 22.0 191.055496 134.0 214.120605 23.0 217.196106 19.0 311.098999 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331770 PEPMASS=193.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 24.0229 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:5250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331770 SCANS=10231 50.869598 54.0 53.584499 56.0 59.265999 51.0 61.951302 47.0 62.169399 54.0 69.147301 509.0 96.780701 164.0 105.020897 57.0 118.028603 80.0 123.043602 871.0 137.022598 58.0 151.038605 703.0 152.046204 86.0 163.024902 52.0 164.033997 999.0 193.050095 119.0 193.085999 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331771 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 42.0094 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:3157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331771 SCANS=10232 59.012501 43.0 93.033302 163.0 94.670799 17.0 95.012299 35.0 108.020302 45.0 114.462898 17.0 121.028603 19.0 122.035896 26.0 133.028 56.0 133.064697 28.0 135.043701 358.0 137.022598 26.0 137.844803 20.0 138.6306 17.0 162.031006 52.0 168.311295 19.0 169.003799 17.0 177.018204 55.0 177.054504 999.0 177.089996 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331772 PEPMASS=341.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 146.0381 Da; putative annotation: Massbank:RP016811 p-Coumaric acid|(E)-3-(4-hydroxyphenyl)prop-2-enoic acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331772 SCANS=10233 57.034901 44.0 59.014198 72.0 71.014198 45.0 72.993599 31.0 75.009102 112.0 85.0298 126.0 85.035698 14.0 87.009399 24.0 89.024498 51.0 97.0299 10.0 99.009201 128.0 101.025002 17.0 115.040199 12.0 119.0354 14.0 119.050903 333.0 119.061699 18.0 129.020004 183.0 134.037994 19.0 135.045898 21.0 159.030899 34.0 163.022797 20.0 163.027603 17.0 163.040802 999.0 168.030197 13.0 177.041397 158.0 179.035797 77.0 179.053802 15.0 193.052307 35.0 195.051895 779.0 341.088501 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331773 PEPMASS=337.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0367 Da; putative annotation: 3-coumaric acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331773 SCANS=10234 53.659901 11.0 54.241299 11.0 55.0182 34.0 55.246201 13.0 57.034 167.0 59.013199 21.0 66.6064 13.0 71.013397 46.0 83.013496 48.0 84.0214 48.0 85.029198 921.0 85.868103 12.0 87.308296 13.0 93.034599 20.0 96.960297 17.0 99.008904 14.0 111.008499 66.0 117.034897 18.0 119.050301 999.0 129.019302 241.0 137.567001 14.0 145.029999 23.0 147.030197 38.0 163.040207 995.0 173.009094 73.0 191.020004 598.0 191.056198 31.0 209.058701 16.0 248.818802 15.0 279.176514 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331774 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 116.0109 Da; putative annotation: MALATE; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331774 SCANS=10235 54.248901 16.0 58.0914 21.0 59.012501 172.0 61.987 65.0 68.747803 19.0 68.994301 30.0 71.012398 324.0 71.504402 18.0 72.991699 91.0 73.028 64.0 73.409203 20.0 77.3265 21.0 78.222099 20.0 84.567101 20.0 84.818604 22.0 85.028198 52.0 87.007301 35.0 89.022903 211.0 92.926498 28.0 93.876503 19.0 101.023201 138.0 108.876404 22.0 112.9842 79.0 113.022797 41.0 115.002197 136.0 119.033798 52.0 133.012802 90.0 158.520401 22.0 181.054703 45.0 181.070908 999.0 182.073807 43.0 191.055206 67.0 209.064896 36.0 211.071793 44.0 227.625107 26.0 295.902893 21.0 297.083008 163.0 297.115509 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331775 PEPMASS=665.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 486.1564 Da; putative annotation: 3.alpha.,6.alpha.-Mannotriose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331775 SCANS=10236 59.013802 86.0 71.012901 87.0 71.013397 137.0 71.014 140.0 71.014603 92.0 87.008202 96.0 87.009003 100.0 89.022202 87.0 89.023003 190.0 89.023804 301.0 89.024597 318.0 89.025398 213.0 89.026199 109.0 101.021896 88.0 101.022797 180.0 101.023804 278.0 101.024696 275.0 101.025703 177.0 101.026703 86.0 113.023102 88.0 113.0242 118.0 113.025398 94.0 119.034897 101.0 143.033096 149.0 143.034698 199.0 143.036301 160.0 143.037903 94.0 161.043198 113.0 161.045105 159.0 161.046997 135.0 179.048904 94.0 179.051102 303.0 179.053406 544.0 179.055695 747.0 179.057907 621.0 179.060196 372.0 179.0625 142.0 221.063599 92.0 221.066696 114.0 221.069901 86.0 341.106689 119.0 341.112701 112.0 383.096405 111.0 383.103485 372.0 383.110596 696.0 383.117706 999.0 383.124786 883.0 383.131897 542.0 383.139099 227.0 384.122711 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331776 PEPMASS=284.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 109.0609 Da; putative annotation: N/A; putative formula: C5H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331776 SCANS=10237 57.034401 55.0 58.037498 17.0 59.013599 348.0 60.016998 61.0 68.998001 13.0 71.013802 114.0 72.016899 34.0 72.992996 49.0 73.029198 19.0 75.008598 304.0 76.0121 47.0 83.013603 16.0 85.029404 512.0 86.0327 232.0 87.008598 114.0 88.011803 43.0 89.0243 96.0 90.027298 23.0 95.013802 140.0 96.017097 77.0 99.008698 250.0 100.0121 94.0 101.0242 12.0 103.003601 109.0 104.007004 28.0 107.050201 394.0 108.053497 380.0 111.0084 20.0 112.012001 14.0 113.024399 999.0 113.030899 15.0 113.0326 22.0 114.027603 629.0 114.039299 11.0 115.003502 50.0 116.006699 26.0 117.019203 196.0 118.022598 69.0 129.019394 83.0 130.022507 66.0 139.003204 20.0 157.013702 27.0 158.017303 34.0 160.040405 12.0 175.024506 125.0 176.028198 116.0 204.029694 58.0 266.074493 43.0 284.022888 14.0 284.085785 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331777 PEPMASS=434.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.984 Da; putative annotation: N/A; putative formula: C6H5N5O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_AfricanAmericanPlasma:scan:3544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331777 SCANS=10238 51.619099 52.0 53.980499 70.0 59.013599 236.0 71.013702 138.0 75.008499 116.0 75.061699 72.0 78.918701 334.0 85.025101 69.0 85.029404 510.0 95.013901 136.0 96.767197 68.0 99.008797 125.0 102.615303 66.0 113.024399 999.0 115.482002 66.0 117.018997 107.0 131.068207 65.0 135.056 67.0 151.867294 71.0 163.027496 192.0 175.024796 184.0 178.050995 209.0 178.949097 79.0 186.724503 78.0 257.976593 880.0 287.586212 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331778 PEPMASS=847.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 668.3792 Da; putative annotation: N/A; putative formula: C29H52N10O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331778 SCANS=10239 59.012501 218.0 67.665001 999.0 71.012497 355.0 71.382103 163.0 89.023201 399.0 96.999298 356.0 101.023201 327.0 113.023102 259.0 119.033997 212.0 161.044403 220.0 176.607498 158.0 177.447403 150.0 201.753006 150.0 434.422791 158.0 698.441284 173.0 801.426575 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331779 PEPMASS=587.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 438.1899 Da; putative annotation: N/A; putative formula: C23H34O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331779 SCANS=10240 55.612 46.0 57.2896 50.0 59.012501 114.0 65.858002 43.0 68.144302 195.0 68.824097 47.0 71.012604 256.0 89.023102 391.0 97.005699 58.0 101.023102 100.0 113.0233 91.0 125.0233 113.0 131.033707 173.0 141.054504 46.0 149.044495 262.0 153.722 46.0 180.125198 43.0 183.164398 42.0 191.054596 84.0 195.593506 49.0 226.682404 47.0 247.133698 372.0 254.283493 43.0 293.088104 999.0 541.228577 140.0 568.976196 50.0 587.233276 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331780 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid (delta mass: 88.0517 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:2469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331780 SCANS=10241 54.0984 47.0 57.033199 133.0 59.012199 60.0 71.499901 102.0 81.315903 45.0 83.049103 78.0 93.033302 999.0 98.6231 48.0 102.336403 49.0 107.048698 182.0 111.971901 46.0 119.048698 951.0 121.028 576.0 121.0644 257.0 123.079903 98.0 133.063995 97.0 135.080093 837.0 137.059097 147.0 137.095703 595.0 141.091003 74.0 147.043793 347.0 147.080093 185.0 149.059204 209.0 150.771194 53.0 165.018005 163.0 165.054596 485.0 165.090607 709.0 167.591202 49.0 191.069504 72.0 203.070099 48.0 209.008698 90.0 209.0448 949.0 209.080704 558.0 209.116806 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331781 PEPMASS=231.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 59.0366 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331781 SCANS=10242 53.374298 20.0 59.012402 72.0 71.182503 26.0 75.717003 18.0 79.956001 43.0 80.9636 48.0 95.389198 24.0 116.048897 73.0 125.095398 26.0 143.059906 42.0 144.044098 671.0 144.055496 24.0 146.022995 23.0 156.954102 23.0 169.086105 31.0 172.0392 999.0 172.051498 21.0 172.054306 36.0 184.949799 28.0 185.071198 39.0 187.096893 24.0 188.034805 28.0 213.064697 127.0 231.030594 25.0 231.085907 84.0 231.1241 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331782 PEPMASS=232.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 86.056 Da; putative annotation: N/A; putative formula: C5H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5B:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331782 SCANS=10243 51.153198 18.0 53.0597 18.0 54.096802 18.0 64.693604 16.0 66.568497 16.0 71.013603 89.0 72.016701 56.0 77.324501 18.0 81.216202 18.0 84.658302 19.0 87.442497 17.0 90.601097 21.0 109.349197 21.0 109.649696 19.0 115.003403 116.0 116.006699 120.0 116.7089 17.0 135.981003 19.0 142.162994 18.0 144.039001 25.0 144.045105 442.0 145.041901 42.0 145.048294 789.0 146.056305 227.0 160.486404 17.0 173.455399 58.0 173.464493 33.0 216.0896 79.0 217.093796 999.0 232.117294 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331783 PEPMASS=669.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 520.1908 Da; putative annotation: N/A; putative formula: C27H24N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331783 SCANS=10244 55.7668 154.0 59.012901 375.0 66.311996 193.0 71.012802 872.0 73.028503 459.0 85.028503 409.0 89.023499 632.0 101.023499 949.0 113.023499 488.0 117.656601 156.0 123.848297 157.0 124.453102 169.0 128.034393 486.0 131.034103 999.0 131.527405 178.0 149.0448 250.0 168.209305 178.0 222.434402 175.0 263.077606 564.0 335.096313 175.0 455.834686 177.0 572.189575 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331784 PEPMASS=545.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331784 SCANS=10245 50.224998 96.0 52.2281 88.0 54.912201 89.0 59.012798 667.0 71.012703 639.0 73.028397 518.0 83.012703 117.0 85.028397 149.0 86.023697 143.0 87.007698 85.0 89.023499 682.0 97.028198 342.0 101.023399 999.0 101.7155 125.0 113.0233 567.0 115.002403 248.0 119.033302 209.0 125.023804 99.0 128.034302 618.0 131.033905 268.0 131.070007 313.0 143.033707 279.0 146.045898 122.0 147.089401 86.0 148.990494 258.0 149.044693 169.0 161.044693 373.0 163.441299 82.0 179.054092 220.0 181.9272 87.0 191.054901 103.0 203.054901 112.0 221.066299 473.0 231.278397 99.0 263.076691 194.0 323.100586 144.0 351.201691 159.0 395.194885 132.0 425.126587 117.0 429.178406 125.0 466.911285 107.0 527.243591 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331785 PEPMASS=589.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:12461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331785 SCANS=10246 50.538399 48.0 59.011902 60.0 59.013302 705.0 71.013496 698.0 73.029099 205.0 81.173698 51.0 83.013496 104.0 85.027 57.0 85.029198 327.0 85.979401 51.0 89.0242 628.0 89.5009 54.0 91.913101 76.0 95.013802 74.0 101.024399 999.0 112.985802 482.0 113.024696 565.0 118.099297 51.0 119.035103 248.0 121.957703 52.0 137.580002 52.0 138.692596 55.0 143.035095 80.0 143.876007 54.0 148.823395 57.0 159.391296 64.0 161.045502 220.0 169.999603 63.0 179.056396 86.0 183.077805 55.0 205.494003 69.0 327.601501 61.0 359.102814 65.0 381.227509 76.0 446.944305 81.0 465.783813 65.0 543.280029 459.0 544.286621 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331786 PEPMASS=428.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 277.1314 Da; putative annotation: N/A; putative formula: C15H19NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A11:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331786 SCANS=10247 59.0131 610.0 59.651798 239.0 67.645302 204.0 68.491898 216.0 71.013298 944.0 85.028801 342.0 87.094803 211.0 89.0242 562.0 101.0242 629.0 102.214203 224.0 109.434502 241.0 113.024902 468.0 119.0355 264.0 124.217903 270.0 151.051895 254.0 152.085297 356.0 153.092102 999.0 179.056595 274.0 205.122803 393.0 260.811005 288.0 317.587585 303.0 372.351013 293.0 385.190308 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331787 PEPMASS=597.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 174.0162 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39LM_BESC-360-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run134:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331787 SCANS=10248 83.013901 21.0 83.050301 65.0 85.029503 37.0 89.024498 20.0 99.008797 227.0 101.024498 40.0 109.029602 42.0 111.008904 76.0 111.045303 142.0 112.988098 377.0 113.024498 36.0 115.0037 29.0 121.029503 22.0 123.045303 336.0 129.019501 85.0 137.024506 142.0 142.998703 82.0 145.014297 75.0 147.917999 14.0 155.035095 280.0 161.0457 181.0 165.055893 39.0 173.009201 424.0 173.045502 31.0 173.082001 179.0 175.024796 20.0 179.056198 15.0 193.050705 55.0 195.066498 43.0 202.078796 160.0 202.100998 14.0 225.076599 15.0 235.061203 15.0 273.097992 28.0 285.098114 86.0 311.077301 14.0 317.087799 87.0 359.149902 188.0 389.124115 139.0 389.1604 120.0 423.129486 999.0 431.134491 19.0 435.129303 14.0 489.177094 13.0 491.156097 43.0 519.187012 51.0 551.174316 68.0 551.213318 288.0 597.144714 87.0 597.218811 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331788 PEPMASS=529.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 380.1326 Da; putative annotation: N/A; putative formula: C16H28O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331788 SCANS=10249 59.012798 380.0 71.012703 542.0 85.028397 186.0 89.023399 381.0 101.023201 176.0 113.023201 378.0 114.826401 143.0 128.034393 999.0 131.033798 434.0 139.054398 151.0 202.082001 193.0 212.106903 139.0 219.086502 353.0 223.061096 146.0 317.14679 186.0 333.117401 220.0 351.130188 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331789 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Secoxyloganin (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:3510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331789 SCANS=10250 59.012501 626.0 67.017601 129.0 68.996803 201.0 69.033203 300.0 70.1763 71.0 71.012497 167.0 71.992798 17.0 73.028099 301.0 80.8209 16.0 83.012497 99.0 85.028099 31.0 87.007698 20.0 89.023399 24.0 93.033401 35.0 95.012703 29.0 95.048897 307.0 96.780296 27.0 97.411201 17.0 101.023102 338.0 108.020302 39.0 111.007301 262.0 113.022903 58.0 119.048599 53.0 121.021202 19.0 121.028 999.0 121.064102 30.0 123.043701 225.0 127.038597 74.0 137.059692 29.0 139.001999 122.0 139.039505 18.0 144.371307 19.0 146.886398 18.0 147.043198 36.0 147.895706 20.0 149.022903 33.0 149.043793 26.0 161.044403 41.0 165.054398 266.0 173.104797 17.0 179.070007 51.0 181.049393 57.0 191.0336 44.0 195.603897 21.0 223.060806 113.0 330.450409 17.0 356.937286 28.0 413.109009 309.0 445.042114 82.0 445.148987 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331790 PEPMASS=1327.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 664.3744 Da; putative annotation: N/A; putative formula: C40H52N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8284:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331790 SCANS=10251 281.003113 15.0 439.323914 89.0 440.328186 14.0 483.314911 77.0 501.322388 999.0 502.327606 161.0 543.332886 69.0 544.342712 14.0 663.375916 233.0 664.380493 80.0 681.386475 61.0 682.400085 17.0 1327.750122 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331791 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 30.0982 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H1:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331791 SCANS=10252 53.752499 150.0 57.033798 151.0 58.615002 109.0 59.013199 822.0 66.462799 127.0 71.013298 999.0 72.992599 175.0 73.028999 377.0 78.787903 127.0 83.013702 211.0 83.049896 160.0 85.029099 611.0 89.023903 262.0 90.698502 146.0 99.008499 269.0 99.0448 296.0 101.0242 939.0 104.241302 129.0 113.024597 478.0 119.0355 143.0 125.0606 227.0 125.097198 276.0 128.130493 129.0 143.108002 504.0 151.039902 185.0 155.109802 147.0 161.0457 443.0 167.105194 141.0 171.103104 229.0 187.097702 310.0 201.1129 179.0 209.944702 146.0 232.189499 153.0 316.45929 166.0 341.102386 239.0 356.089294 194.0 371.207001 507.0 371.247589 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331792 PEPMASS=215.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 46.0161 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331792 SCANS=10253 59.013802 118.0 70.999496 44.0 73.535698 48.0 78.959198 161.0 81.414597 49.0 86.870201 53.0 94.980598 53.0 96.960297 235.0 96.969704 287.0 98.444199 49.0 98.534203 44.0 100.011703 47.0 112.212196 48.0 115.0541 48.0 116.928703 161.0 126.955704 74.0 146.566696 48.0 150.989105 385.0 168.999695 999.0 169.087296 101.0 169.123398 114.0 171.867004 70.0 175.726807 55.0 196.976196 59.0 214.914597 193.0 215.193604 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331793 PEPMASS=852.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 511.1585 Da; putative annotation: N/A; putative formula: C27H30NO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:4879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331793 SCANS=10254 59.015202 14.0 71.009399 28.0 83.013802 28.0 87.005798 12.0 89.021698 42.0 95.010597 12.0 97.026604 28.0 101.023399 70.0 113.020401 12.0 115.0494 12.0 119.026604 14.0 133.049103 12.0 142.738205 12.0 143.035507 82.0 149.042297 14.0 160.547302 14.0 160.892899 12.0 161.042694 928.0 161.633606 12.0 161.971405 12.0 162.118103 12.0 162.347305 12.0 162.598007 12.0 164.052795 14.0 178.506302 14.0 179.054993 390.0 263.074707 84.0 270.06601 28.0 281.086487 42.0 303.066498 14.0 323.089111 14.0 340.051697 28.0 341.11499 999.0 343.905792 12.0 348.080597 14.0 390.07431 14.0 401.134888 56.0 450.120087 56.0 508.477814 12.0 508.591888 12.0 508.782104 12.0 510.139801 177.0 510.30481 12.0 511.5755 12.0 512.564575 12.0 517.03833 12.0 532.111572 12.0 563.19812 12.0 623.192078 42.0 683.228394 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331794 PEPMASS=781.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 440.0988 Da; putative annotation: N/A; putative formula: C16H24O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:4843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331794 SCANS=10255 73.0261 31.0 89.024399 23.0 97.026604 23.0 101.0205 39.0 113.021896 16.0 115.035797 16.0 119.031197 31.0 125.023201 16.0 143.035507 39.0 161.044403 999.0 179.051102 236.0 241.007095 16.0 259.021393 16.0 263.076813 92.0 281.093414 31.0 319.044586 16.0 323.096405 16.0 341.109589 912.0 379.066803 23.0 401.137299 61.0 439.093292 31.0 541.115784 16.0 559.135925 16.0 601.126282 55.0 623.219482 16.0 643.153381 23.0 683.234985 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331795 PEPMASS=310.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 90.0341 Da; putative annotation: N/A; putative formula: C2H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:3333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331795 SCANS=10256 44.996399 51.0 55.020401 44.0 56.998699 44.0 58.027199 103.0 58.835098 44.0 59.012001 755.0 60.038799 44.0 60.6917 44.0 61.986099 51.0 62.161098 44.0 71.012901 51.0 72.994797 44.0 82.029404 103.0 83.020203 51.0 85.003799 51.0 87.999603 44.0 89.022903 999.0 90.026901 44.0 92.927498 44.0 96.610298 44.0 100.0383 493.0 100.795898 44.0 101.023201 205.0 111.015198 51.0 119.034103 205.0 123.731598 44.0 130.010696 44.0 142.0504 103.0 168.102097 44.0 179.101593 44.0 180.098007 44.0 195.0327 44.0 249.970505 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331796 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 314.9228 Da; putative annotation: N/A; putative formula: C8HN3O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_009:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331796 SCANS=10257 130.086807 243.0 134.036896 156.0 135.044601 213.0 150.055695 87.0 151.025208 47.0 151.063004 158.0 152.070297 72.0 157.076294 66.0 164.071198 30.0 166.086807 53.0 178.0504 66.0 181.035706 57.0 193.049805 236.0 194.081406 51.0 197.066101 40.0 202.108002 137.0 210.076599 999.0 211.079697 118.0 214.066406 49.0 217.034805 43.0 224.089905 81.0 230.047302 66.0 232.027802 73.0 232.059204 84.0 243.019897 51.0 244.027298 40.0 246.043304 413.0 247.047302 42.0 265.003204 54.0 274.038086 54.0 283.066986 32.0 286.085114 42.0 290.033905 50.0 292.140106 67.0 300.980011 36.0 312.014587 59.0 315.0401 119.0 316.047394 40.0 316.097198 78.0 345.050995 54.0 354.082886 108.0 365.128693 33.0 376.063507 48.0 443.143005 63.0 445.11911 160.0 446.121796 32.0 461.064697 54.0 475.082611 59.0 476.085907 101.0 497.062012 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331797 PEPMASS=325.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331797 SCANS=10258 57.0331 100.0 59.012402 173.0 71.012398 148.0 72.991699 197.0 73.028 94.0 75.007301 246.0 83.012299 20.0 85.028 127.0 87.007301 98.0 89.023102 109.0 96.958603 201.0 97.028198 22.0 99.007401 65.0 99.043701 97.0 101.023003 217.0 105.017899 82.0 105.280602 20.0 109.028099 23.0 111.0075 40.0 113.023102 111.0 115.001701 27.0 117.018097 25.0 124.005997 48.0 125.0233 88.0 128.033997 159.0 129.017807 47.0 131.081406 54.0 133.013306 25.0 139.002594 27.0 143.033905 28.0 145.013 89.0 145.049698 27.0 149.007797 113.0 157.013794 24.0 161.044693 105.0 163.060196 999.0 175.024704 23.0 175.039093 25.0 179.055206 58.0 181.070999 306.0 195.046707 35.0 196.009003 35.0 205.034805 64.0 205.071793 24.0 219.030807 21.0 254.509506 20.0 279.048309 107.0 325.057312 105.0 325.109802 408.0 325.184998 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331798 PEPMASS=403.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 224.0319 Da; putative annotation: N/A; putative formula: C10H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:5242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331798 SCANS=10259 51.2696 220.0 56.454899 231.0 58.187302 197.0 58.625301 214.0 59.013302 999.0 60.297001 217.0 62.5779 201.0 65.797302 246.0 66.656998 228.0 67.638496 213.0 68.245499 237.0 69.273102 220.0 71.013397 492.0 75.166702 216.0 89.0243 712.0 91.913101 539.0 95.651802 269.0 96.982903 252.0 101.024498 488.0 118.700798 231.0 119.035202 289.0 164.162094 237.0 165.019501 813.0 165.055405 577.0 169.014206 238.0 175.040298 302.0 179.072006 341.0 180.326202 266.0 190.439896 239.0 191.034805 329.0 196.121399 282.0 208.001495 660.0 209.009293 902.0 241.035797 551.0 367.070892 237.0 375.88681 241.0 403.087311 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331799 PEPMASS=325.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 150.0288 Da; putative annotation: N/A; putative formula: C4H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331799 SCANS=10260 57.0331 43.0 59.012402 222.0 60.349998 11.0 66.125298 14.0 71.012398 45.0 73.028 16.0 75.007301 106.0 85.022301 22.0 85.027901 368.0 87.007202 51.0 87.480797 14.0 89.022903 25.0 90.002197 11.0 95.012299 159.0 97.3787 10.0 99.007202 146.0 100.903397 14.0 103.001999 66.0 110.939301 177.0 112.936401 305.0 112.955299 12.0 113.022697 999.0 114.026604 14.0 115.001701 25.0 117.017601 66.0 129.017593 42.0 148.537003 12.0 154.537903 12.0 157.012802 14.0 175.022903 303.0 286.970306 71.0 288.96759 162.0 324.945496 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331800 PEPMASS=338.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 163.0254 Da; putative annotation: N/A; putative formula: C2H6N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331800 SCANS=10261 51.526501 26.0 58.636002 33.0 59.012402 216.0 65.9757 25.0 66.0597 26.0 71.012398 86.0 71.972298 26.0 75.007401 108.0 78.957298 176.0 85.027901 421.0 87.007401 55.0 88.038902 31.0 89.022903 43.0 95.012299 155.0 96.968102 53.0 99.007301 113.0 103.001801 62.0 110.983704 92.0 111.0186 55.0 112.022003 56.0 113.002197 34.0 113.022697 956.0 114.0186 38.0 116.927101 38.0 117.017899 67.0 124.005501 41.0 126.817596 30.0 128.033203 39.0 145.095993 29.0 150.9151 53.0 154.074402 30.0 162.017807 999.0 175.023407 198.0 179.3797 30.0 181.878494 40.0 185.091705 70.0 198.939301 38.0 199.888199 41.0 221.0522 29.0 222.839203 50.0 278.031586 51.0 288.031097 30.0 338.054108 145.0 338.131012 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331801 PEPMASS=326.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.0046 Da; putative annotation: N/A; putative formula: C4H2N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331801 SCANS=10262 57.0331 34.0 59.012299 225.0 60.015701 29.0 71.012199 63.0 72.015503 12.0 72.9916 17.0 73.027802 12.0 75.002602 10.0 75.007202 123.0 76.010399 10.0 85.027901 365.0 86.031303 109.0 87.007202 35.0 89.022499 30.0 95.012199 153.0 96.015503 57.0 99.007004 150.0 100.010498 45.0 103.0019 79.0 104.005699 11.0 110.9394 69.0 110.973999 122.0 111.018303 17.0 111.942596 22.0 112.936302 356.0 113.022598 999.0 113.939796 43.0 114.026001 409.0 114.933197 102.0 115.001801 28.0 115.027397 22.0 117.017303 61.0 118.020798 22.0 129.017593 31.0 130.021301 17.0 157.012299 25.0 175.022995 251.0 176.026199 132.0 265.988403 26.0 267.096588 15.0 287.975189 52.0 288.968506 123.0 289.971588 93.0 290.96579 64.0 325.948608 111.0 326.069305 11.0 326.207489 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331802 PEPMASS=235.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331802 SCANS=10263 103.054001 48.0 115.054001 18.0 119.048798 16.0 131.048904 89.0 136.015503 10.0 145.028397 12.0 147.044006 60.0 148.015198 14.0 158.036194 223.0 159.044006 999.0 160.047394 24.0 175.038803 23.0 176.046997 19.0 191.070404 49.0 235.060501 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331803 PEPMASS=447.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine monophosphate - 40.0 eV (delta mass: 84.9782 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331803 SCANS=10264 61.9883 40.0 78.9217 30.0 78.959198 999.0 78.995201 27.0 96.969704 129.0 133.015793 35.0 149.034698 33.0 150.042496 223.0 163.936996 114.0 211.001694 113.0 282.08609 18.0 362.051392 208.0 362.075989 12.0 366.023193 34.0 384.033295 190.0 414.961914 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331804 PEPMASS=873.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 546.2113 Da; putative annotation: N/A; putative formula: C39H31OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:10560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331804 SCANS=10265 51.241001 56.0 59.5681 60.0 70.426697 90.0 71.381599 68.0 83.049797 256.0 84.0075 64.0 91.914803 80.0 109.029404 117.0 110.651299 65.0 115.766197 82.0 121.029503 344.0 124.252403 75.0 127.621803 79.0 129.776901 83.0 129.9823 71.0 146.281693 76.0 147.045303 115.0 153.015503 75.0 161.709106 67.0 179.071106 121.0 187.453003 75.0 205.0867 999.0 232.497192 72.0 238.835495 77.0 325.108612 103.0 327.123993 786.0 328.126892 223.0 369.049103 95.0 415.577301 79.0 540.624084 94.0 547.21698 121.0 609.883728 94.0 616.623474 91.0 619.883789 96.0 625.218994 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331805 PEPMASS=473.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 244.0337 Da; putative annotation: N/A; putative formula: C6H13O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331805 SCANS=10266 78.958504 113.0 96.971397 64.0 138.979095 105.0 210.999893 463.0 229.0112 999.0 243.027603 400.0 473.030396 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331806 PEPMASS=730.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 389.1215 Da; putative annotation: N/A; putative formula: C20H24NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:11242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331806 SCANS=10267 56.271301 90.0 59.012798 108.0 68.921204 127.0 70.668297 93.0 71.012802 120.0 73.680496 101.0 89.023598 417.0 92.217796 359.0 94.505096 106.0 101.023697 156.0 111.286301 102.0 113.023903 144.0 119.034103 330.0 124.110802 116.0 134.274399 105.0 169.878403 124.0 172.293594 146.0 179.054504 568.0 180.058807 211.0 253.215698 400.0 255.231598 999.0 278.610413 110.0 295.262299 146.0 297.279114 166.0 341.105804 908.0 342.111694 813.0 407.589294 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331807 PEPMASS=524.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 304.1484 Da; putative annotation: N/A; putative formula: C7H12N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:6308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331807 SCANS=10268 55.017502 41.0 59.012299 850.0 71.012199 206.0 78.094002 21.0 78.8106 24.0 78.957397 87.0 83.012497 33.0 85.027901 225.0 85.3293 21.0 87.402199 22.0 89.022697 283.0 100.038696 999.0 100.888901 31.0 101.022697 578.0 104.260498 23.0 107.465599 27.0 113.022797 191.0 119.033203 409.0 129.017105 47.0 141.014694 35.0 142.048798 53.0 152.981903 24.0 152.993805 149.0 157.0121 62.0 160.059692 105.0 196.376297 25.0 217.001495 48.0 218.003494 33.0 220.080597 38.0 303.143188 528.0 361.088196 44.0 398.261688 24.0 437.262299 33.0 438.426086 25.0 524.230774 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331808 PEPMASS=540.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of calceolarioside A (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331808 SCANS=10269 82.597702 12.0 89.023598 16.0 101.023598 13.0 106.952003 10.0 133.028397 35.0 135.044098 74.0 139.693802 12.0 161.0233 999.0 161.040207 25.0 162.026794 40.0 173.533295 62.0 173.5522 46.0 315.106415 19.0 477.138885 698.0 477.220001 21.0 478.143005 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331809 PEPMASS=1013.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 507.3 Da; putative annotation: N/A; putative formula: C32H37N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_GG2_01_3136:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331809 SCANS=10270 85.028999 254.0 94.031502 11.0 95.053101 11.0 97.065102 116.0 110.021698 10.0 119.0467 16.0 121.065903 54.0 131.317902 11.0 137.064102 12.0 147.164703 12.0 151.073303 86.0 151.110596 28.0 168.108902 21.0 177.128906 15.0 180.064194 30.0 196.548004 11.0 197.081696 999.0 198.084503 50.0 201.431793 23.0 210.111893 352.0 211.116806 17.0 213.132401 10.0 231.138397 15.0 245.110504 10.0 250.145096 17.0 255.129593 28.0 262.173798 14.0 277.144287 87.0 278.145813 21.0 289.747314 11.0 290.173798 152.0 290.377289 11.0 291.176788 19.0 295.154694 651.0 296.166595 70.0 488.269287 12.0 506.275696 284.0 507.277313 43.0 508.307892 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331810 PEPMASS=244.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 61.9532 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331810 SCANS=10271 79.955902 404.0 80.955399 28.0 80.963699 20.0 108.044098 26.0 122.023499 19.0 148.051895 202.0 149.010498 29.0 149.046204 19.0 149.055206 999.0 163.0755 56.0 164.033997 196.0 164.079102 656.0 164.107697 11.0 244.036301 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331811 PEPMASS=208.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 59.008 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:5275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331811 SCANS=10272 93.032501 29.0 104.063904 62.0 122.036301 252.0 132.060593 35.0 147.049194 110.0 148.048706 111.0 148.059296 55.0 149.060104 999.0 208.008606 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331812 PEPMASS=564.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.1284 Da; putative annotation: N/A; putative formula: C20H23N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C7:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331812 SCANS=10273 50.421501 97.0 51.630199 101.0 52.6619 98.0 53.284901 100.0 59.0131 366.0 64.839302 105.0 69.2649 92.0 71.013199 170.0 72.206902 95.0 75.401299 116.0 80.732498 110.0 85.029701 116.0 85.182198 123.0 85.756302 116.0 89.0242 344.0 101.023903 290.0 104.871597 108.0 113.024101 189.0 119.035202 120.0 177.019806 116.0 193.051102 133.0 341.135315 156.0 359.150787 481.0 380.549713 125.0 387.109314 684.0 402.131989 999.0 521.202881 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331813 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 176.0545 Da; putative annotation: N/A; putative formula: C4H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331813 SCANS=10274 57.034199 17.0 59.013699 133.0 71.013702 89.0 72.992996 19.0 73.029503 14.0 75.008598 73.0 85.029404 330.0 87.008797 45.0 89.024399 29.0 95.013802 116.0 99.008698 136.0 103.0037 74.0 108.0215 11.0 109.029602 44.0 111.008598 12.0 113.024399 864.0 115.003197 27.0 117.019302 69.0 129.019394 58.0 137.060806 26.0 151.059692 14.0 152.011505 168.0 153.019394 137.0 157.014404 31.0 175.024506 137.0 179.041306 10.0 179.057297 393.0 179.073807 12.0 181.050598 999.0 181.067398 15.0 181.083298 30.0 194.0457 53.0 195.049103 89.0 357.080811 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331814 PEPMASS=488.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 290.1741 Da; putative annotation: N/A; putative formula: C15H22N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331814 SCANS=10275 71.012199 56.0 73.148697 15.0 81.033203 69.0 82.028397 404.0 83.048798 17.0 84.0438 35.0 85.028 345.0 88.002502 17.0 92.049103 49.0 94.028297 130.0 97.064301 22.0 98.059799 19.0 99.043602 15.0 107.036301 51.0 108.043999 867.0 109.027802 25.0 109.064201 17.0 110.023102 36.0 110.035896 30.0 110.0597 41.0 110.983398 17.0 112.038902 257.0 113.095802 93.0 114.054497 37.0 115.038498 34.0 124.039001 78.0 125.096001 39.0 126.054497 49.0 129.090698 68.0 130.086105 19.0 132.044693 17.0 136.039001 999.0 137.042694 15.0 137.095505 20.0 141.090805 23.0 149.095993 24.0 165.090302 22.0 167.106598 239.0 193.122299 73.0 198.039902 158.0 209.119003 16.0 209.154205 26.0 227.164902 61.0 243.088303 19.0 244.091599 17.0 271.129395 28.0 271.155914 46.0 289.117004 32.0 289.165497 859.0 468.708496 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331815 PEPMASS=421.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 79.9931 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:24_0_M_Control_YMS_B12_Neg:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331815 SCANS=10276 71.0121 74.0 78.9842 999.0 89.022697 138.0 101.022903 64.0 113.022903 49.0 119.033401 60.0 143.034103 21.0 161.044006 14.0 179.054901 72.0 208.064804 21.0 341.108887 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331816 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 372.1419 Da; putative annotation: N/A; putative formula: C15H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331816 SCANS=10277 54.466999 32.0 57.034 30.0 58.005299 116.0 59.013199 974.0 69.034203 105.0 71.013397 999.0 72.992798 235.0 73.029099 233.0 81.034302 76.0 82.593201 32.0 83.013496 107.0 85.029198 353.0 87.008499 71.0 89.0243 364.0 93.034401 807.0 95.013603 64.0 97.029404 118.0 101.024399 518.0 103.0401 418.0 119.035301 228.0 125.024498 565.0 143.035507 36.0 145.050797 106.0 163.061295 730.0 193.227203 41.0 244.865494 36.0 247.082199 139.0 307.103394 925.0 401.145111 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331817 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331817 SCANS=10278 59.0131 435.0 67.958504 26.0 71.0131 177.0 75.007896 999.0 89.023598 144.0 98.272202 25.0 101.023399 199.0 119.033997 164.0 173.534195 428.0 173.553406 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331818 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331818 SCANS=10279 69.720703 18.0 71.013 54.0 83.0131 18.0 85.028503 40.0 85.033897 16.0 87.007896 999.0 87.017303 23.0 89.023499 188.0 90.2658 14.0 95.013199 20.0 101.023499 301.0 105.018402 296.0 113.023399 251.0 119.033997 84.0 125.022903 22.0 129.019394 18.0 131.033798 38.0 135.712906 13.0 143.033905 112.0 147.029297 20.0 148.747604 23.0 151.059494 13.0 159.029099 36.0 161.044601 49.0 173.533295 26.0 173.5513 31.0 179.055496 31.0 191.054703 113.0 193.071396 25.0 221.065399 25.0 237.060104 256.0 249.060104 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331819 PEPMASS=320.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331819 SCANS=10280 51.582199 12.0 59.012402 17.0 70.028397 30.0 72.040199 13.0 72.996002 14.0 73.7425 12.0 74.023201 186.0 84.043999 61.0 94.979401 26.0 98.023399 28.0 104.033798 18.0 116.034103 291.0 119.0158 212.0 127.175301 13.0 146.0448 999.0 147.048203 18.0 176.448593 16.0 198.488998 15.0 219.447296 14.0 240.365494 15.0 258.667206 15.0 284.144897 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331820 PEPMASS=473.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 294.1826 Da; putative annotation: N/A; putative formula: C11H27N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_83LM_BESC-905-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run38:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331820 SCANS=10281 51.207298 25.0 51.9245 22.0 59.013199 999.0 71.013496 187.0 73.029198 39.0 85.029404 35.0 87.008499 130.0 89.024101 243.0 97.2761 26.0 101.024399 162.0 107.628601 33.0 108.557602 28.0 113.024399 119.0 119.035103 87.0 124.255203 27.0 137.097198 85.0 143.035004 34.0 161.0457 209.0 174.086304 64.0 179.056 108.0 217.927597 25.0 220.6539 28.0 263.112701 65.0 275.113892 131.0 395.206696 142.0 413.218201 879.0 473.137909 41.0 473.234589 355.0 473.300293 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331821 PEPMASS=660.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 467.0394 Da; putative annotation: N/A; putative formula: C18H29NO-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331821 SCANS=10282 52.6978 18.0 54.991901 19.0 56.636101 19.0 79.955803 24.0 85.350403 21.0 96.9589 25.0 134.036102 85.0 149.059601 109.0 178.025696 117.0 193.050003 999.0 193.067795 43.0 273.007812 360.0 307.916412 24.0 360.498413 26.0 367.134186 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331822 PEPMASS=465.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 290.1135 Da; putative annotation: N/A; putative formula: C20H18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331822 SCANS=10283 53.438801 83.0 53.900501 71.0 54.814201 72.0 55.976398 72.0 57.0331 145.0 59.012402 481.0 61.497898 90.0 66.778801 79.0 66.7826 71.0 71.012398 293.0 72.991501 362.0 73.028198 93.0 75.007301 139.0 84.988998 101.0 85.027901 685.0 87.006798 85.0 89.023102 200.0 91.790802 84.0 95.012398 181.0 99.007202 238.0 103.002197 215.0 113.023003 999.0 115.002602 95.0 117.017601 144.0 129.451706 83.0 131.033203 102.0 133.013107 181.0 142.750702 93.0 148.530899 86.0 154.9953 161.0 157.100998 263.0 159.117004 732.0 162.437805 84.0 175.023605 152.0 193.034195 316.0 240.410004 110.0 289.107605 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331823 PEPMASS=525.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 350.2098 Da; putative annotation: N/A; putative formula: C13H30N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331823 SCANS=10284 50.683701 67.0 57.0331 97.0 58.361301 65.0 59.012402 226.0 70.794601 57.0 71.012299 198.0 73.028 74.0 75.007202 237.0 75.080597 70.0 83.007896 67.0 85.028 419.0 86.945702 63.0 89.0233 74.0 95.012398 85.0 99.0075 161.0 99.284698 81.0 113.022797 319.0 120.425598 67.0 130.085403 77.0 155.586197 68.0 215.047699 72.0 287.201385 122.0 309.854614 63.0 349.200989 999.0 354.640289 65.0 492.097992 75.0 525.229919 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331824 PEPMASS=275.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331824 SCANS=10285 57.033199 55.0 57.245499 16.0 58.594002 17.0 61.987 241.0 72.9916 100.0 85.028099 261.0 87.007401 391.0 92.173103 39.0 92.179298 71.0 96.958603 30.0 107.909698 19.0 111.007401 999.0 112.011002 52.0 121.371597 18.0 126.463799 21.0 129.017899 62.0 135.126694 21.0 140.979095 30.0 142.0112 22.0 142.964996 102.0 160.975494 130.0 170.960495 110.0 173.007996 33.0 174.992294 38.0 184.976898 35.0 188.970993 115.0 191.018906 954.0 191.054794 191.0 192.022293 79.0 202.986694 67.0 208.935501 86.0 212.971207 41.0 218.093704 24.0 276.033813 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331825 PEPMASS=645.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331825 SCANS=10286 59.012501 66.0 64.130501 19.0 117.033203 92.0 131.012802 11.0 173.023499 54.0 175.002701 83.0 269.04599 19.0 281.04541 23.0 282.053009 23.0 283.061096 56.0 293.045807 999.0 294.049286 154.0 311.056 96.0 312.060303 17.0 314.043915 13.0 323.055908 13.0 333.0383 24.0 341.065491 11.0 413.088196 194.0 414.091187 35.0 457.115204 12.0 577.156372 388.0 578.159424 109.0 599.139771 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331826 PEPMASS=414.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 235.9156 Da; putative annotation: N/A; putative formula: C4H5N2P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331826 SCANS=10287 56.6273 59.0 57.580898 55.0 59.013699 152.0 71.013802 234.0 82.681396 60.0 89.024399 428.0 92.928001 313.0 94.925102 118.0 96.959999 106.0 97.288696 67.0 101.0243 326.0 108.888802 58.0 113.0243 152.0 119.035004 160.0 125.0243 98.0 125.621803 63.0 143.034897 147.0 179.056305 229.0 253.092896 109.0 256.790314 65.0 288.867096 66.0 296.812897 140.0 296.835785 66.0 344.162994 76.0 356.793793 176.0 376.997894 128.0 390.453094 66.0 415.145691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331827 PEPMASS=253.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 92.0468 Da; putative annotation: N/A; putative formula: C4H4N4O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082794:20101205_04_neg_07:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331827 SCANS=10288 56.726601 18.0 57.511101 20.0 59.0144 119.0 59.4007 23.0 61.2505 20.0 70.936798 20.0 71.014297 108.0 73.030098 97.0 83.014503 42.0 85.029999 108.0 85.230904 22.0 85.830101 19.0 87.008904 38.0 89.024803 212.0 91.040497 312.0 95.014099 44.0 96.654503 20.0 97.029701 29.0 98.178001 21.0 101.024902 750.0 108.187599 18.0 108.734001 20.0 109.923897 73.0 113.024696 350.0 119.035301 76.0 125.025803 35.0 131.035095 56.0 143.0354 153.0 159.029907 114.0 161.0457 999.0 179.056107 76.0 188.4133 22.0 196.754303 54.0 202.087708 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331828 PEPMASS=327.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 146.1435 Da; putative annotation: N/A; putative formula: C12H18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331828 SCANS=10289 56.999001 12.0 57.0345 16.0 59.014198 714.0 60.101799 14.0 61.986599 11.0 71.014198 627.0 73.030502 80.0 80.967003 19.0 83.013802 20.0 83.050102 20.0 85.030098 107.0 87.007896 17.0 89.024597 999.0 89.039001 10.0 91.054901 34.0 92.051399 45.0 97.0298 18.0 101.023804 41.0 103.039101 80.0 116.034203 17.0 118.037201 12.0 119.035698 51.0 127.039703 95.0 127.051102 18.0 129.056793 26.0 136.039307 61.0 145.051102 93.0 162.065903 41.0 163.006805 48.0 163.038803 21.0 163.061707 239.0 197.121002 20.0 283.081604 24.0 309.14801 13.0 327.114197 32.0 327.137085 58.0 327.21701 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331829 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 192.0635 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331829 SCANS=10290 57.033298 32.0 59.0126 613.0 63.428699 18.0 68.4021 18.0 71.010399 31.0 71.012604 605.0 72.991898 22.0 73.028198 247.0 75.0075 27.0 81.033401 32.0 83.012604 63.0 83.049103 91.0 85.028297 365.0 85.2752 18.0 87.0075 45.0 88.9869 56.0 89.023201 999.0 95.012703 52.0 97.028099 48.0 99.007599 114.0 99.043999 79.0 101.023201 855.0 103.038803 41.0 109.028297 93.0 113.023201 742.0 115.039001 59.0 119.033798 234.0 125.023399 51.0 127.039001 388.0 129.018204 30.0 131.033905 246.0 143.033707 106.0 145.049606 519.0 149.0448 111.0 159.849899 18.0 161.044601 263.0 163.060593 125.0 175.060501 25.0 177.204605 18.0 179.055298 371.0 191.055603 23.0 193.071106 490.0 205.071304 88.0 214.722198 340.0 214.735397 195.0 221.066406 495.0 221.078598 27.0 235.082001 123.0 247.082108 64.0 325.114594 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331830 PEPMASS=747.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:5904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331830 SCANS=10291 53.946201 11.0 56.152802 10.0 59.013199 46.0 71.013397 73.0 73.0289 10.0 77.721298 11.0 83.441704 12.0 87.008598 44.0 89.0243 128.0 94.978996 11.0 101.024498 119.0 107.828697 16.0 113.024498 52.0 119.035202 35.0 125.0243 29.0 131.0345 14.0 135.294693 13.0 141.017303 35.0 143.034897 55.0 149.045395 18.0 153.016602 64.0 154.045593 12.0 161.045502 28.0 165.016998 57.0 169.606094 14.0 179.056198 105.0 219.865799 12.0 221.066803 42.0 225.038193 36.0 243.048798 113.0 263.074707 12.0 273.059113 30.0 303.069 19.0 341.109894 47.0 363.091614 31.0 383.120392 221.0 405.101593 254.0 435.039886 15.0 443.140594 33.0 485.147888 24.0 507.131714 33.0 665.214783 461.0 687.196777 999.0 747.218384 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331831 PEPMASS=298.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 113.8516 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331831 SCANS=10292 59.012699 27.0 78.957703 256.0 79.9561 25.0 87.0075 21.0 97.064499 22.0 116.070396 26.0 125.095802 19.0 130.085907 114.0 137.056595 32.0 139.111496 21.0 149.0569 23.0 154.958694 45.0 158.891602 78.0 158.923996 195.0 159.892593 90.0 176.934692 28.0 183.137695 28.0 184.063004 86.0 185.070801 325.0 185.080002 22.0 185.153503 40.0 186.074493 20.0 213.109604 28.0 214.913101 180.0 214.925507 69.0 215.912598 29.0 216.809006 23.0 225.111496 42.0 232.923599 95.0 232.936295 27.0 233.922897 67.0 234.919693 98.0 238.890396 130.0 255.148499 51.0 278.870789 24.0 280.901611 999.0 281.212006 21.0 281.901215 106.0 297.873505 42.0 298.220886 45.0 298.244812 21.0 298.372192 24.0 298.844788 29.0 298.870087 282.0 298.910187 161.0 298.954315 23.0 299.102905 20.0 299.164307 118.0 299.185211 79.0 299.2211 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331832 PEPMASS=629.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (delta mass: 46.0254 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8404:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331832 SCANS=10293 163.060501 20.0 178.061096 13.0 179.070007 28.0 291.177094 21.0 309.187012 21.0 321.188904 12.0 327.198395 14.0 331.151611 29.0 335.164886 12.0 345.170807 19.0 353.176392 79.0 357.174011 27.0 371.185486 157.0 375.180511 18.0 383.186188 22.0 389.193787 16.0 393.222504 17.0 401.196686 85.0 419.207611 294.0 437.218811 859.0 583.277283 999.0 584.274475 17.0 629.289185 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331833 PEPMASS=719.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3a,7b,12-Tetrahydroxy-5-methyl-3a,4,5,6,7a,7b-hexahydro-2H-tetrapheno[6a,7-b]oxirene-7,8(3H,12bH)-dione (delta mass: 360.1242 Da; putative annotation: N/A; putative formula: C16H24O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8229:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331833 SCANS=10294 125.0606 23.0 147.044205 13.0 151.075607 25.0 153.055405 14.0 159.044403 11.0 161.023605 17.0 165.019196 14.0 173.024796 88.0 175.039398 248.0 187.039703 220.0 189.017593 173.0 190.024994 18.0 191.037201 33.0 201.052902 14.0 202.026093 17.0 203.756805 11.0 215.033295 88.0 229.048096 20.0 237.056107 27.0 242.013901 12.0 253.046097 13.0 257.046814 11.0 267.104889 11.0 271.089294 12.0 279.101807 30.0 294.084106 11.0 295.097504 59.0 297.083405 21.0 305.083496 25.0 312.099915 10.0 313.10791 29.0 321.077515 13.0 323.093689 89.0 341.104187 84.0 357.099701 11.0 359.1138 999.0 360.114014 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331834 PEPMASS=633.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380395-01_C29H42N4O6_5-Carbamimidamido-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanoic acid (delta mass: 92.0151 Da; putative annotation: N/A; putative formula: H4N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8230:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331834 SCANS=10295 176.035202 13.0 455.292694 10.0 480.283508 28.0 497.311798 204.0 541.303528 999.0 542.30072 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331835 PEPMASS=219.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331835 SCANS=10296 102.033203 16.0 111.007103 15.0 129.044403 109.0 144.044098 46.0 145.051895 184.0 156.031494 10.0 157.039398 64.0 174.971695 19.0 175.050201 999.0 175.074997 11.0 218.961502 37.0 218.986206 19.0 219.040604 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331836 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 34.0054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331836 SCANS=10297 51.556801 29.0 57.033699 46.0 59.013 356.0 59.014301 31.0 70.030602 31.0 71.013199 175.0 72.329399 33.0 72.9925 35.0 73.028801 294.0 74.587898 32.0 74.990799 29.0 75.008202 88.0 75.023598 30.0 77.108803 31.0 81.034203 41.0 83.013298 49.0 85.028999 266.0 87.008499 71.0 89.023903 184.0 89.223801 31.0 93.034203 301.0 97.041298 29.0 99.008698 125.0 99.045097 132.0 101.024399 123.0 103.003601 50.0 106.944 30.0 111.045197 162.0 111.783897 31.0 113.024498 74.0 116.502296 31.0 118.993202 56.0 119.035599 35.0 119.403702 34.0 122.105904 31.0 125.024597 76.0 129.019501 84.0 131.035004 73.0 137.024597 122.0 139.763306 32.0 143.034698 158.0 150.857193 34.0 155.035004 167.0 161.045395 518.0 161.051102 38.0 162.048706 46.0 162.983093 63.0 173.045395 999.0 207.030304 38.0 207.051102 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331837 PEPMASS=362.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 169.0364 Da; putative annotation: N/A; putative formula: CH8N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331837 SCANS=10298 52.619701 12.0 55.267101 14.0 56.5909 18.0 59.012402 166.0 62.462502 13.0 65.819702 14.0 68.106499 14.0 71.012299 128.0 72.9916 360.0 73.028198 27.0 76.227798 15.0 77.3657 15.0 85.028198 32.0 85.467499 19.0 89.023102 252.0 92.0802 17.0 92.662399 17.0 92.926804 74.0 94.923897 356.0 96.9207 125.0 101.023201 103.0 101.672501 18.0 102.955704 109.0 103.002502 226.0 113.023201 342.0 128.8909 17.0 129.018005 23.0 131.033905 191.0 133.013306 75.0 141.447495 16.0 146.045197 151.0 157.013702 22.0 158.977005 22.0 167.207397 16.0 168.027206 332.0 175.0242 37.0 193.035095 999.0 218.558395 16.0 225.987 597.0 227.9841 37.0 228.036804 70.0 236.015106 36.0 242.016998 130.0 264.074005 35.0 308.287201 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331838 PEPMASS=861.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 682.3765 Da; putative annotation: N/A; putative formula: C37H54N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331838 SCANS=10299 59.0131 999.0 68.723503 73.0 71.013199 652.0 73.028801 143.0 74.987602 69.0 85.0289 180.0 87.403099 79.0 89.023697 514.0 90.779701 86.0 95.013702 96.0 101.024101 474.0 101.693298 73.0 113.0243 385.0 119.034698 249.0 136.689499 93.0 151.007797 98.0 179.056503 222.0 179.963699 94.0 217.415405 92.0 221.066406 317.0 246.852203 102.0 504.599304 117.0 537.322083 104.0 598.167725 107.0 683.822571 95.0 861.429382 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331839 PEPMASS=381.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 220.1313 Da; putative annotation: N/A; putative formula: C10H20O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331839 SCANS=10300 57.0331 25.0 59.0098 27.0 59.012402 218.0 59.924702 20.0 60.745201 19.0 71.012398 337.0 72.901398 20.0 73.028099 191.0 76.342102 18.0 78.957497 77.0 83.012299 59.0 83.0485 38.0 84.481796 20.0 85.028 149.0 87.007103 48.0 89.022797 85.0 95.012802 21.0 96.968102 29.0 97.028198 31.0 99.007401 98.0 100.893997 22.0 101.023003 498.0 113.023201 227.0 115.0392 34.0 121.063904 25.0 125.023804 25.0 125.059303 28.0 131.033997 47.0 141.381897 21.0 143.033707 41.0 157.085693 23.0 159.029205 53.0 161.044495 227.0 221.058701 58.0 225.076706 22.0 239.069 24.0 245.138901 54.0 249.134201 999.0 313.128815 49.0 351.642487 21.0 381.17749 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331840 PEPMASS=343.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.0275 Da; putative annotation: N/A; putative formula: C8H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH3_2:scan:3203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331840 SCANS=10301 59.012402 181.0 71.012299 148.0 71.436996 117.0 73.028297 233.0 79.926498 53.0 85.028099 115.0 89.0233 63.0 97.028099 101.0 98.022903 70.0 101.022797 273.0 103.038399 65.0 108.591499 57.0 111.400101 55.0 113.0224 92.0 115.038902 72.0 163.060806 999.0 164.050903 61.0 177.401993 53.0 178.994995 54.0 199.001007 73.0 214.991196 54.0 229.135101 453.0 233.093704 172.0 297.136292 952.0 298.140198 109.0 307.112213 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331841 PEPMASS=607.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.1493 Da; putative annotation: N/A; putative formula: C24H30OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:6455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331841 SCANS=10302 54.1264 213.0 59.012299 552.0 63.295101 218.0 65.931503 218.0 71.012299 858.0 84.841003 207.0 89.023003 743.0 101.023201 680.0 101.684196 277.0 110.559502 262.0 113.0233 568.0 120.060799 263.0 123.304001 263.0 160.984497 242.0 161.044403 281.0 246.388306 298.0 309.078888 558.0 324.1008 555.0 339.123199 999.0 389.206207 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331842 PEPMASS=307.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8258:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331842 SCANS=10303 137.024994 137.0 174.941193 74.0 203.036301 999.0 221.043594 75.0 233.045502 88.0 245.045807 119.0 263.056 327.0 264.058411 104.0 304.522614 34.0 306.219513 25.0 307.050903 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331843 PEPMASS=415.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 208.0642 Da; putative annotation: N/A; putative formula: C6H8N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8431:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331843 SCANS=10304 161.0439 198.0 177.015594 137.0 178.023407 154.0 192.0383 582.0 207.062805 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331844 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:5878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331844 SCANS=10305 93.0345 97.0 105.038399 41.0 109.022797 47.0 112.041603 45.0 115.056999 32.0 117.034897 66.0 119.0495 455.0 126.057198 31.0 129.037704 23.0 130.041901 100.0 130.087799 103.0 131.044601 37.0 131.052795 66.0 133.031906 99.0 143.050903 417.0 145.034393 91.0 145.065002 18.0 156.031097 19.0 159.044403 51.0 163.037796 112.0 171.046097 102.0 195.075897 28.0 206.071701 76.0 208.048599 29.0 209.063095 36.0 210.054306 29.0 210.068207 106.0 211.076004 190.0 219.082993 93.0 221.059402 22.0 221.092194 41.0 221.130707 22.0 222.067001 97.0 223.077698 143.0 233.067993 54.0 234.067795 89.0 235.075699 215.0 237.088501 293.0 239.107605 62.0 246.066895 24.0 247.073196 36.0 263.072601 37.0 264.080688 33.0 265.087006 999.0 267.098206 21.0 283.099792 25.0 309.073486 458.0 327.089386 408.0 327.117889 168.0 327.175995 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331845 PEPMASS=485.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 144.0404 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:6284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331845 SCANS=10306 59.0131 396.0 71.012001 207.0 73.026398 207.0 85.024002 207.0 89.019699 999.0 97.021896 207.0 101.017197 603.0 113.021599 396.0 114.033897 207.0 119.035698 603.0 124.994904 207.0 141.017593 603.0 143.010605 207.0 149.037598 207.0 152.008408 170.0 154.005905 170.0 159.030807 170.0 161.048706 603.0 162.998596 170.0 165.036102 170.0 169.026596 170.0 172.966705 170.0 175.037399 170.0 179.056 396.0 188.057907 170.0 198.029297 170.0 203.058502 170.0 205.148697 170.0 207.022995 170.0 207.237396 170.0 207.524796 170.0 209.062195 170.0 220.381699 170.0 221.062393 792.0 222.949097 207.0 248.970398 207.0 281.075897 207.0 311.173492 207.0 320.962494 207.0 384.877014 207.0 389.037689 170.0 423.197998 170.0 425.03009 170.0 425.377808 170.0 427.351105 170.0 440.929199 170.0 441.091614 207.0 466.883514 396.0 485.0401 207.0 485.148407 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331846 PEPMASS=205.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 18.0204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331846 SCANS=10307 72.992401 27.0 72.992996 34.0 72.993599 25.0 97.065697 32.0 97.066597 27.0 125.060799 31.0 125.062103 26.0 141.053406 36.0 141.054993 55.0 141.056595 53.0 141.058197 33.0 143.067001 75.0 143.068695 161.0 143.070297 253.0 143.071899 261.0 143.073502 172.0 143.075195 86.0 143.076797 25.0 157.863693 25.0 159.063004 35.0 159.065002 56.0 159.066803 59.0 159.068802 39.0 169.045502 40.0 169.047501 84.0 169.049606 129.0 169.051697 126.0 169.053802 80.0 169.055893 38.0 187.051193 40.0 187.053604 141.0 187.056 433.0 187.058395 754.0 187.060898 999.0 187.063293 796.0 187.065704 471.0 187.0681 166.0 187.070602 45.0 188.059799 25.0 188.062302 44.0 188.064697 56.0 188.067093 42.0 188.069595 24.0 205.064697 42.0 205.067505 86.0 205.070297 133.0 205.073105 131.0 205.075897 84.0 205.078705 39.0 205.108398 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331847 PEPMASS=365.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 190.1027 Da; putative annotation: N/A; putative formula: C9H18O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:6309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331847 SCANS=10308 53.621799 238.0 55.907799 248.0 57.0331 264.0 59.012299 590.0 71.012299 585.0 72.9916 306.0 73.027901 282.0 83.717598 325.0 85.028099 999.0 95.012497 330.0 99.007103 391.0 103.471703 323.0 111.293198 296.0 113.023003 843.0 115.002701 311.0 124.600098 302.0 189.093002 340.0 237.426605 352.0 241.703705 343.0 262.363495 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331848 PEPMASS=395.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 220.1465 Da; putative annotation: N/A; putative formula: C14H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:7415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331848 SCANS=10309 52.9305 85.0 57.033199 241.0 59.012501 479.0 71.012497 204.0 72.991699 166.0 74.098801 96.0 75.007401 487.0 78.957603 121.0 80.368103 80.0 85.028099 999.0 87.007401 146.0 89.023003 146.0 95.011902 157.0 99.007301 184.0 113.023102 685.0 154.241302 95.0 190.316696 93.0 201.939606 81.0 210.792206 103.0 219.138107 538.0 239.004501 89.0 265.818512 114.0 337.599609 90.0 395.206604 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331849 PEPMASS=533.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 354.1107 Da; putative annotation: N/A; putative formula: C12H24N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C3:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331849 SCANS=10310 55.3913 170.0 56.1035 146.0 59.013199 836.0 71.013298 830.0 74.8563 202.0 85.029297 427.0 89.0243 999.0 113.0243 221.0 158.367493 188.0 200.048004 396.0 215.072006 465.0 218.701202 172.0 353.105804 256.0 359.74469 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331850 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331850 SCANS=10311 50.859901 28.0 55.017502 41.0 57.033001 42.0 57.4016 22.0 59.012501 577.0 71.008598 41.0 71.012398 731.0 72.991501 66.0 73.028099 206.0 75.007301 38.0 75.117599 24.0 83.012497 143.0 85.028099 365.0 87.007004 39.0 87.122398 29.0 89.023003 691.0 95.012199 49.0 99.007103 140.0 101.023003 999.0 102.252899 29.0 105.677101 23.0 113.023003 455.0 119.033699 306.0 121.503304 27.0 121.632401 21.0 122.184898 23.0 123.044098 23.0 125.022598 30.0 135.043793 158.0 137.023499 32.0 147.276001 30.0 151.111694 56.0 159.028503 60.0 159.643494 22.0 161.023102 93.0 161.044296 182.0 163.496597 25.0 164.758408 23.0 169.013306 34.0 179.033401 36.0 181.771301 33.0 197.045105 29.0 197.115295 26.0 215.127396 27.0 224.001297 21.0 230.073303 35.0 279.101288 33.0 300.533905 31.0 331.17569 358.0 377.160004 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331851 PEPMASS=739.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 560.1946 Da; putative annotation: N/A; putative formula: C27H44O2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331851 SCANS=10312 57.437099 66.0 59.012402 542.0 59.222698 56.0 61.9487 70.0 65.491699 70.0 65.699203 61.0 67.731796 65.0 71.012497 535.0 73.028 90.0 79.909599 66.0 85.027802 81.0 87.007004 121.0 88.986603 375.0 89.023003 999.0 90.508598 65.0 91.800903 414.0 99.0075 77.0 101.022903 713.0 113.023003 555.0 119.033401 373.0 121.546402 81.0 121.710602 73.0 121.864899 79.0 125.023598 166.0 131.033707 74.0 143.0336 164.0 147.377197 80.0 152.316895 67.0 161.044495 98.0 179.054993 360.0 212.544998 63.0 219.284393 61.0 221.066101 423.0 229.746307 74.0 230.085907 75.0 301.502808 85.0 362.982208 83.0 383.117401 98.0 408.5289 80.0 413.9198 85.0 669.951172 97.0 736.837585 119.0 736.961426 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331852 PEPMASS=509.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 167.9992 Da; putative annotation: N/A; putative formula: C6H4N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:13552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331852 SCANS=10313 69.450203 52.0 71.012703 77.0 86.183502 70.0 89.022903 152.0 92.2192 402.0 101.023201 87.0 119.0336 135.0 132.3181 63.0 139.000198 479.0 173.404602 61.0 179.054199 232.0 181.009293 74.0 324.695892 66.0 326.875397 64.0 340.0224 65.0 341.105713 999.0 363.088013 535.0 463.10849 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331853 PEPMASS=399.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 177.9794 Da; putative annotation: N/A; putative formula: C2H2N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331853 SCANS=10314 69.034203 94.0 69.258499 20.0 69.746399 17.0 71.049896 160.0 78.607597 16.0 80.405701 15.0 80.596001 15.0 82.367401 16.0 89.232101 17.0 92.928902 21.0 111.000702 86.0 121.029404 93.0 126.9832 17.0 134.037292 47.0 143.104706 17.0 147.008408 25.0 148.919006 28.0 149.097198 62.0 154.990494 999.0 157.326996 15.0 164.335007 16.0 177.091904 87.0 180.039001 17.0 194.982697 93.0 212.652802 28.0 212.916306 30.0 221.081696 306.0 238.972794 19.0 251.045105 58.0 260.280212 17.0 309.977692 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331854 PEPMASS=725.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331854 SCANS=10315 59.012699 11.0 71.012901 16.0 73.029701 10.0 89.0243 21.0 97.0308 27.0 101.023102 46.0 113.023804 22.0 119.034103 19.0 141.014008 10.0 143.034805 81.0 161.045593 762.0 179.056396 312.0 221.0681 153.0 263.077698 86.0 281.086609 238.0 323.117401 11.0 341.108307 557.0 383.120209 769.0 425.132996 335.0 425.161011 24.0 443.138214 204.0 443.156586 25.0 503.160797 365.0 545.172119 999.0 587.128906 21.0 587.182617 501.0 605.098816 32.0 605.192017 101.0 665.128113 57.0 665.214783 699.0 725.552612 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331855 PEPMASS=495.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097077_n:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331855 SCANS=10316 50.209499 50.0 54.229801 47.0 56.565601 51.0 59.012199 103.0 60.015301 55.0 61.928699 60.0 64.451797 57.0 65.285599 55.0 71.012299 107.0 108.019997 204.0 109.027901 279.0 133.285095 65.0 145.085693 186.0 152.010101 999.0 153.018097 406.0 153.054001 190.0 167.033707 83.0 183.029099 345.0 195.065598 146.0 197.045303 228.0 225.077103 73.0 247.334595 72.0 260.988708 62.0 265.772888 69.0 288.068604 67.0 315.071106 70.0 327.07309 95.0 332.157501 152.0 341.087097 92.0 344.438293 67.0 495.116394 472.0 495.216187 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331856 PEPMASS=599.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 291.0962 Da; putative annotation: N-Acetylneuraminic acid; putative formula: C11H17NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331856 SCANS=10317 54.855801 40.0 68.090401 46.0 72.667999 46.0 72.992897 65.0 73.029404 80.0 87.008797 999.0 101.0243 103.0 101.368797 46.0 105.766502 47.0 107.386101 49.0 113.024498 171.0 119.034897 119.0 129.019394 96.0 130.924606 61.0 131.035004 397.0 142.050507 99.0 145.4944 47.0 157.014297 154.0 170.045395 565.0 175.024704 826.0 226.453796 55.0 290.088715 344.0 308.098907 283.0 396.115204 291.0 599.197876 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331857 PEPMASS=325.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 176.0693 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A15M_Neg_MS2_rep2:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331857 SCANS=10318 55.0919 34.0 59.013699 597.0 65.279297 44.0 71.014 672.0 72.2733 39.0 72.993301 106.0 73.029602 202.0 75.008904 50.0 78.959099 153.0 80.964996 147.0 83.013802 109.0 85.0298 230.0 87.008904 179.0 89.024696 550.0 95.013603 50.0 96.959999 180.0 96.969398 110.0 97.029297 49.0 99.008698 64.0 101.024399 789.0 113.024498 333.0 119.034798 132.0 125.023903 47.0 129.019302 69.0 129.055405 48.0 131.034897 80.0 143.034897 103.0 149.045502 84.0 149.058701 45.0 161.045395 150.0 163.061905 249.0 171.005402 39.0 179.056305 56.0 191.056396 79.0 192.312195 41.0 193.071793 587.0 205.014008 70.0 211.907898 37.0 213.004807 52.0 216.100204 43.0 216.781097 36.0 249.092499 35.0 257.036896 105.0 279.107208 57.0 281.11319 39.0 292.994385 46.0 325.024597 77.0 325.062408 221.0 325.112305 999.0 325.181 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331858 PEPMASS=549.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.2014 Da; putative annotation: (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl .beta.-D-glucopyranoside; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331858 SCANS=10319 56.984798 177.0 59.014198 850.0 63.3022 185.0 71.014198 676.0 87.009003 223.0 89.024696 981.0 101.0252 999.0 113.025002 557.0 114.859398 203.0 119.035599 460.0 158.115005 209.0 161.046097 442.0 194.8517 191.0 217.728699 171.0 242.295593 189.0 244.731506 166.0 265.140686 189.0 268.100891 219.0 387.203796 419.0 549.249817 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331859 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 268.0944 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331859 SCANS=10320 51.323601 18.0 53.953499 22.0 59.0131 236.0 61.1828 23.0 71.013298 289.0 79.354202 21.0 81.034302 23.0 83.013298 37.0 89.024101 630.0 89.240303 24.0 92.0653 31.0 97.029999 30.0 99.008598 77.0 101.0243 126.0 109.029404 149.0 109.261703 22.0 113.024399 50.0 115.039703 38.0 123.045197 239.0 125.0243 258.0 127.661201 23.0 131.034698 139.0 149.045593 272.0 161.045303 26.0 191.055603 121.0 204.877899 25.0 223.799103 27.0 233.066803 236.0 262.68689 27.0 293.087891 999.0 293.120697 51.0 311.098206 34.0 379.321899 27.0 417.140411 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331860 PEPMASS=358.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 197.9056 Da; putative annotation: N/A; putative formula: C2H2N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2038_neg:scan:5074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331860 SCANS=10321 57.0341 16.0 59.013302 241.0 71.013496 729.0 72.992798 23.0 73.017899 20.0 73.029198 267.0 80.964996 37.0 83.013603 54.0 85.029297 248.0 87.008598 62.0 89.0243 83.0 95.013802 24.0 96.960098 29.0 97.029404 38.0 99.008698 120.0 99.045097 17.0 101.0243 648.0 103.028503 21.0 113.024399 516.0 115.028801 21.0 120.9011 73.0 122.898201 380.0 125.024399 27.0 129.019699 21.0 143.034805 95.0 149.060699 139.0 159.029694 165.0 161.045502 999.0 162.048904 24.0 163.049805 98.0 189.040298 189.0 191.044601 27.0 208.478195 17.0 227.013702 17.0 227.143906 20.0 271.133606 54.0 271.170197 32.0 287.128204 47.0 297.113708 25.0 297.149292 45.0 301.535309 23.0 312.945709 184.0 315.089508 29.0 315.12381 87.0 315.159302 88.0 341.103485 17.0 359.079315 101.0 359.115387 213.0 359.150513 123.0 359.208405 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331861 PEPMASS=225.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 14.0731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep2:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331861 SCANS=10322 151.114594 999.0 179.149002 999.0 181.155701 703.0 194.312897 296.0 211.070602 444.0 214.059692 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331862 PEPMASS=665.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.3567 Da; putative annotation: N/A; putative formula: C28H54O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331862 SCANS=10323 59.012501 272.0 65.084602 46.0 71.012497 244.0 79.505798 45.0 81.950798 41.0 85.028 47.0 85.064903 40.0 88.213097 43.0 89.023102 520.0 101.023003 382.0 112.984398 61.0 113.023102 252.0 119.033798 161.0 125.023003 71.0 131.033493 76.0 141.312103 44.0 143.033707 61.0 161.044495 163.0 175.899307 45.0 179.055405 338.0 183.939301 43.0 221.065506 124.0 266.234192 47.0 545.294006 51.0 597.318726 202.0 619.405823 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331863 PEPMASS=781.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 600.331 Da; putative annotation: N/A; putative formula: C45H45O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331863 SCANS=10324 59.012501 278.0 68.215897 118.0 71.012398 119.0 72.991798 49.0 73.028099 90.0 81.804604 26.0 83.012199 36.0 85.028 48.0 89.023003 210.0 99.0075 43.0 101.023102 571.0 103.038696 221.0 113.022797 41.0 115.039398 30.0 115.188103 36.0 119.0336 197.0 127.038902 39.0 131.033707 92.0 143.033997 167.0 145.049805 76.0 163.060196 999.0 174.112198 28.0 185.039307 27.0 205.070694 405.0 230.870407 27.0 247.082306 446.0 269.693512 28.0 307.10321 127.0 325.113892 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331864 PEPMASS=235.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 66.0705 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:5742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331864 SCANS=10325 70.073799 26.0 79.956001 12.0 80.049301 23.0 90.0336 15.0 92.0494 18.0 105.020401 11.0 109.028297 32.0 118.028702 38.0 120.044197 22.0 123.0438 587.0 123.0532 13.0 134.023193 20.0 137.022995 46.0 138.031204 14.0 149.010605 44.0 150.031006 24.0 151.026398 17.0 151.038895 525.0 151.051498 13.0 152.046707 145.0 162.019302 15.0 163.026199 65.0 164.034195 999.0 176.034607 16.0 191.056793 11.0 206.081604 154.0 220.097504 63.0 235.097 13.0 235.120499 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331865 PEPMASS=533.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 384.1279 Da; putative annotation: N/A; putative formula: C25H21O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331865 SCANS=10326 59.012901 214.0 71.012802 422.0 75.466202 103.0 85.028702 111.0 89.023399 354.0 101.024002 166.0 113.023697 415.0 128.034607 394.0 131.034302 340.0 198.077301 142.0 221.642807 179.0 223.082001 999.0 284.548798 121.0 311.979187 168.0 337.114685 414.0 355.12619 893.0 371.156586 143.0 487.164703 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331866 PEPMASS=573.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 244.0193 Da; putative annotation: N/A; putative formula: C5H4N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:9207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331866 SCANS=10327 51.615398 55.0 52.834599 56.0 54.526798 61.0 57.033699 186.0 58.461899 58.0 59.0131 87.0 61.467999 60.0 66.990196 71.0 70.491699 70.0 76.846497 78.0 76.878403 67.0 83.599899 77.0 89.401299 69.0 91.914497 68.0 107.439003 73.0 109.029198 72.0 112.985397 82.0 121.029297 194.0 123.008598 140.0 125.024101 553.0 148.807098 69.0 149.060394 165.0 150.032593 74.0 150.904205 78.0 165.055405 710.0 169.014008 999.0 179.071106 735.0 180.412201 82.0 183.029404 112.0 197.616196 78.0 201.055801 386.0 218.058594 98.0 275.019287 183.0 299.991486 134.0 300.999207 408.0 329.139709 861.0 330.142792 105.0 335.170197 83.0 362.076996 138.0 377.100891 166.0 378.102509 89.0 527.151978 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331867 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331867 SCANS=10328 57.881001 55.0 59.0126 365.0 66.285103 69.0 66.917503 61.0 71.012604 330.0 72.476601 57.0 72.991898 490.0 73.028198 231.0 75.0075 72.0 75.8321 62.0 75.937302 70.0 79.5625 64.0 83.592903 51.0 85.028397 308.0 86.646301 60.0 89.023102 369.0 95.012604 79.0 97.971397 62.0 101.023201 467.0 103.002502 222.0 113.023201 975.0 128.888901 57.0 131.033798 271.0 133.013107 73.0 139.031097 55.0 142.187607 53.0 161.044601 69.0 175.0242 141.0 193.034698 999.0 193.071396 99.0 220.2435 514.0 235.045502 251.0 277.05661 269.0 295.067413 195.0 305.011108 64.0 355.087891 185.0 355.125092 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331868 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.1223 Da; putative annotation: N/A; putative formula: C18H25N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331868 SCANS=10329 59.012699 355.0 71.012703 343.0 73.028397 321.0 85.029099 89.0 87.007698 95.0 89.023499 440.0 97.028503 148.0 101.023399 623.0 103.105301 84.0 113.022903 311.0 119.033897 94.0 125.023598 100.0 128.034393 999.0 140.584595 83.0 143.033798 242.0 149.0448 114.0 161.044205 416.0 179.055801 158.0 198.6996 83.0 220.914001 87.0 221.066101 255.0 224.662903 101.0 263.07901 199.0 282.83139 90.0 288.118988 155.0 323.096985 103.0 425.131287 169.0 503.155914 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331869 PEPMASS=253.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331869 SCANS=10330 83.013298 12.0 95.049698 12.0 97.029404 14.0 97.065598 13.0 105.034302 19.0 121.029503 35.0 121.066002 11.0 123.045303 17.0 125.024399 15.0 137.061005 51.0 139.039597 27.0 149.024399 57.0 163.040405 33.0 165.018494 15.0 165.055801 27.0 165.091995 25.0 165.128403 50.0 167.035095 52.0 177.020004 16.0 177.990402 30.0 181.050903 71.0 181.123398 20.0 190.998199 11.0 191.035507 14.0 191.108002 16.0 193.014206 279.0 207.009903 12.0 207.029999 445.0 209.045593 886.0 209.078705 11.0 209.117996 58.0 209.154404 27.0 211.025299 11.0 221.009506 30.0 225.040604 20.0 235.024704 102.0 253.035507 999.0 253.069397 15.0 253.076508 18.0 253.108597 98.0 253.145004 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331870 PEPMASS=725.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 546.0875 Da; putative annotation: N/A; putative formula: C25H19N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331870 SCANS=10331 53.502602 97.0 59.013901 851.0 70.356102 108.0 71.013901 875.0 73.029602 151.0 78.959297 594.0 81.093498 109.0 85.029602 253.0 89.024498 380.0 97.029602 153.0 101.0243 707.0 113.024498 285.0 119.035301 249.0 125.024803 146.0 143.034805 152.0 156.945694 414.0 161.045395 477.0 174.951202 338.0 179.050507 999.0 221.046295 404.0 341.062714 168.0 372.845093 127.0 383.066498 492.0 513.616821 117.0 545.089722 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331871 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3:scan:3415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331871 SCANS=10332 53.467499 21.0 57.271301 22.0 59.012299 404.0 69.148003 101.0 71.012299 394.0 73.028 46.0 80.7593 23.0 83.012398 43.0 85.028 116.0 89.023003 149.0 99.007698 27.0 101.022903 316.0 113.023102 149.0 119.033798 48.0 146.7332 23.0 161.044296 288.0 179.054596 37.0 191.056 32.0 209.081802 40.0 248.995895 25.0 255.194199 33.0 371.137787 30.0 371.208099 130.0 417.213013 999.0 417.252594 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331872 PEPMASS=549.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 352.1884 Da; putative annotation: N/A; putative formula: C19H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331872 SCANS=10333 59.013199 143.0 61.9879 13.0 64.2966 11.0 68.994797 26.0 71.0131 92.0 73.029099 23.0 75.008301 17.0 83.013397 15.0 85.028801 49.0 89.024101 56.0 91.923897 14.0 99.008301 15.0 101.0243 41.0 111.009399 22.0 112.985703 90.0 113.024498 23.0 118.911697 11.0 121.029198 145.0 123.009499 44.0 131.920197 11.0 137.024597 166.0 137.096802 78.0 138.033005 46.0 139.004196 47.0 141.020294 12.0 153.017899 20.0 153.055695 304.0 155.035995 23.0 166.998596 23.0 181.014404 129.0 182.022903 159.0 183.031494 118.0 185.082504 13.0 196.038895 92.0 197.046707 993.0 197.065308 18.0 204.044098 21.0 211.062103 129.0 224.033096 52.0 225.041702 82.0 239.055206 999.0 269.065186 188.0 285.063293 24.0 299.076385 401.0 341.087189 13.0 359.098694 16.0 549.235901 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331873 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 160.0357 Da; putative annotation: N/A; putative formula: C3N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331873 SCANS=10334 52.016602 90.0 53.231701 87.0 59.0131 172.0 59.952702 105.0 62.3615 94.0 62.514099 103.0 64.025703 94.0 64.183403 100.0 68.071602 95.0 69.533501 104.0 73.558701 94.0 80.230301 99.0 83.049698 999.0 89.024002 220.0 91.911903 172.0 91.914398 466.0 99.044502 103.0 103.562202 99.0 109.029503 185.0 109.292702 113.0 110.8909 113.0 112.985497 123.0 121.029297 804.0 146.591797 102.0 147.045303 147.0 148.0271 107.0 149.060699 187.0 161.024399 238.0 181.924393 119.0 201.056198 127.0 204.673294 143.0 205.087296 473.0 219.102905 411.0 244.972198 121.0 261.154297 121.0 312.131714 139.0 329.949097 126.0 341.139191 997.0 365.931488 121.0 371.113312 129.0 411.378387 121.0 423.838013 135.0 482.835602 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331874 PEPMASS=989.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.2731 Da; putative annotation: N/A; putative formula: C35H48N4O17S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331874 SCANS=10335 71.008499 21.0 71.012398 456.0 72.991501 24.0 73.028099 86.0 81.033096 15.0 83.012398 31.0 85.028099 135.0 87.0075 59.0 89.014801 15.0 89.023003 999.0 95.012604 58.0 97.027901 48.0 99.007301 37.0 101.023003 669.0 102.0261 20.0 102.268097 15.0 102.275002 14.0 113.0149 19.0 113.023003 672.0 113.031097 21.0 119.033699 458.0 125.023102 323.0 131.033707 89.0 141.018097 26.0 143.033997 122.0 149.044403 42.0 161.044403 377.0 167.033798 16.0 179.054993 802.0 185.044006 25.0 193.886902 14.0 203.054199 20.0 221.044495 25.0 221.066101 490.0 229.764801 15.0 230.1987 14.0 249.061905 17.0 263.076813 78.0 281.087891 20.0 323.0979 49.0 341.108398 73.0 365.107513 18.0 383.119507 433.0 384.121887 26.0 503.15979 19.0 527.161926 20.0 545.171509 194.0 546.174622 23.0 587.932617 16.0 707.223083 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331875 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331875 SCANS=10336 59.013699 999.0 71.014 261.0 72.993202 86.0 73.029503 116.0 75.008797 90.0 78.959099 179.0 80.965202 173.0 83.014099 85.0 85.029602 174.0 87.008904 108.0 87.045303 70.0 89.024498 445.0 95.014099 73.0 96.960197 193.0 96.969803 82.0 97.0298 82.0 99.008904 83.0 101.024498 253.0 113.024498 416.0 121.029602 107.0 125.873497 84.0 126.905296 220.0 129.019699 77.0 157.050995 74.0 157.863693 81.0 161.045898 80.0 165.019501 125.0 165.055801 105.0 165.067398 74.0 193.037094 107.0 193.071701 136.0 207.087601 253.0 209.093704 158.0 215.887207 117.0 216.509903 111.0 216.887405 89.0 217.8508 66.0 217.866592 300.0 217.884201 312.0 218.874405 91.0 220.853806 70.0 220.871399 76.0 235.064301 84.0 252.936905 122.0 253.001205 136.0 253.034805 147.0 253.050201 179.0 253.083298 297.0 253.093796 328.0 253.119705 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331876 PEPMASS=524.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 363.2252 Da; putative annotation: N/A; putative formula: C17H33NO7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331876 SCANS=10337 53.473202 12.0 53.476002 47.0 55.0182 55.0 57.033798 29.0 59.0131 448.0 59.015499 10.0 71.0131 537.0 72.992401 17.0 73.028801 199.0 83.013199 90.0 85.023697 11.0 85.0289 263.0 87.008202 25.0 89.024002 140.0 95.013603 26.0 97.029099 23.0 99.0084 80.0 101.018997 12.0 101.024002 668.0 113.0242 265.0 113.0317 16.0 119.0345 42.0 125.0243 27.0 131.035202 13.0 143.034805 54.0 159.029602 51.0 161.045303 336.0 179.056198 22.0 221.066101 15.0 319.212494 341.0 481.265015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331877 PEPMASS=643.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 464.2615 Da; putative annotation: N/A; putative formula: C35H32N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331877 SCANS=10338 52.4981 14.0 53.473701 14.0 53.4758 15.0 54.736 17.0 55.018002 53.0 57.033699 58.0 59.0098 35.0 59.012901 999.0 69.033897 30.0 71.0131 613.0 71.016899 35.0 71.482597 31.0 71.683403 15.0 72.992401 45.0 73.028702 117.0 81.563599 16.0 83.013397 76.0 84.021301 21.0 85.0289 223.0 87.0084 50.0 88.404198 15.0 89.023903 450.0 89.029099 22.0 95.013603 41.0 96.262703 18.0 97.029404 58.0 99.008202 44.0 101.017303 21.0 101.024101 571.0 101.391502 15.0 104.275803 16.0 113.0243 296.0 119.034798 238.0 125.0243 84.0 127.040802 17.0 130.262299 18.0 131.034897 31.0 143.034698 126.0 161.045593 127.0 179.056 136.0 221.066696 171.0 245.0681 47.0 263.076202 90.0 305.089905 20.0 319.213287 80.0 323.099304 24.0 344.974915 21.0 481.265289 447.0 643.317871 670.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331878 PEPMASS=184.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 18.0464 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331878 SCANS=10339 81.021004 81.0 82.0653 16.0 101.060204 20.0 109.016197 54.0 122.096703 202.0 138.091599 61.0 140.071198 18.0 140.9599 18.0 156.138702 144.0 156.954803 27.0 166.0867 999.0 184.096497 22.0 184.133698 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331879 PEPMASS=348.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 23.1078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_67_EMR_04_3_MX_Ascentis_neg-EMR_04_3_MX:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331879 SCANS=10340 110.073097 272.0 183.013 328.0 184.020096 141.0 325.185303 999.0 348.220215 129.0 348.299896 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331880 PEPMASS=458.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 309.1211 Da; putative annotation: N/A; putative formula: C15H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_E11:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331880 SCANS=10341 54.333302 101.0 57.158298 111.0 59.0131 271.0 71.013199 411.0 71.420197 116.0 88.6073 116.0 89.024101 999.0 101.024399 220.0 113.0242 131.0 131.035202 412.0 147.391403 128.0 149.0457 395.0 163.653397 146.0 191.0569 412.0 227.923904 129.0 304.518188 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331881 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 86.0733 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:7443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331881 SCANS=10342 53.933701 66.0 54.280701 75.0 59.013302 392.0 66.487099 63.0 69.5914 75.0 71.013397 438.0 73.028999 293.0 73.245399 75.0 74.639397 69.0 76.768204 69.0 83.013397 262.0 84.733902 70.0 85.029198 127.0 85.065697 904.0 85.608002 77.0 86.068802 83.0 89.0242 255.0 93.128799 72.0 98.8909 80.0 101.0243 866.0 101.060501 111.0 106.721298 80.0 109.475098 75.0 112.069199 81.0 113.024399 418.0 113.060898 272.0 115.040298 108.0 118.097397 71.0 119.035103 93.0 119.500198 82.0 124.035896 73.0 125.0243 176.0 129.055801 167.0 138.988602 85.0 157.050705 146.0 161.045593 172.0 169.014297 361.0 179.203506 77.0 182.416702 98.0 189.076797 436.0 191.056396 133.0 233.008408 96.0 235.118896 999.0 236.121994 167.0 249.195908 75.0 270.079498 71.0 275.019012 175.0 381.175903 427.0 382.180389 169.0 388.934113 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331882 PEPMASS=539.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 390.1527 Da; putative annotation: N/A; putative formula: C17H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331882 SCANS=10343 55.017502 43.0 56.577499 27.0 57.911201 57.0 59.012501 892.0 59.912201 34.0 67.017502 28.0 69.033096 22.0 71.008499 21.0 71.012497 847.0 71.176598 24.0 72.991798 48.0 73.028198 357.0 83.012497 49.0 85.028099 130.0 87.007401 39.0 89.023102 560.0 97.028 32.0 99.007401 473.0 101.016998 29.0 101.023102 342.0 109.064201 99.0 111.007103 28.0 113.022903 91.0 121.0644 113.0 125.023102 56.0 131.0336 114.0 131.430496 17.0 133.064102 81.0 149.044205 396.0 151.074997 131.0 151.574707 19.0 161.044495 21.0 177.053894 19.0 191.055099 152.0 197.044296 35.0 205.070404 19.0 251.074997 26.0 313.130188 89.0 390.42981 17.0 404.466309 18.0 445.167786 77.0 463.181488 40.0 477.157593 31.0 489.160889 121.0 507.170807 85.0 509.187408 494.0 521.105713 27.0 521.187073 999.0 538.792419 18.0 539.198486 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331883 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 312.1207 Da; putative annotation: N/A; putative formula: C10H25N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331883 SCANS=10344 50.556801 116.0 57.147099 106.0 59.012402 626.0 62.2052 108.0 63.8936 108.0 69.161903 999.0 71.012604 568.0 77.810799 105.0 80.216003 120.0 85.028198 127.0 89.022797 290.0 96.780899 281.0 101.022903 398.0 113.022903 238.0 115.671898 108.0 125.022903 146.0 143.0327 150.0 161.0448 197.0 161.467194 108.0 165.943604 133.0 179.054504 289.0 221.064896 158.0 265.190186 143.0 323.325592 123.0 491.19101 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331884 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 328.1519 Da; putative annotation: N/A; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331884 SCANS=10345 52.883301 117.0 59.012501 929.0 69.082001 622.0 69.086197 603.0 71.012398 555.0 73.028099 124.0 75.008202 109.0 85.028 200.0 89.023102 264.0 96.777702 318.0 101.023003 389.0 115.575203 119.0 125.248001 134.0 137.058807 163.0 163.059692 220.0 163.438995 123.0 181.071594 135.0 183.101593 999.0 197.080505 143.0 225.112793 350.0 325.113403 876.0 343.123993 538.0 451.122406 140.0 486.299011 165.0 509.225403 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331885 PEPMASS=519.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 176.0486 Da; putative annotation: N/A; putative formula: C11H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096975_n:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331885 SCANS=10346 59.012501 521.0 63.055801 85.0 65.634003 100.0 71.012398 338.0 77.434998 87.0 81.995399 103.0 85.028397 132.0 89.022797 160.0 96.018204 93.0 101.023003 217.0 110.2341 99.0 113.023399 149.0 121.028397 172.0 124.014999 169.0 138.031601 271.0 139.038895 999.0 143.106705 233.0 145.085907 106.0 165.054901 216.0 187.096298 110.0 231.781204 115.0 240.320099 104.0 283.08371 302.0 295.08429 184.0 343.119293 550.0 349.614014 133.0 355.119293 181.0 378.580109 118.0 383.538208 124.0 512.176086 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331886 PEPMASS=541.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 200.0289 Da; putative annotation: N/A; putative formula: C6H9N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096994_n:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331886 SCANS=10347 57.974201 286.0 59.012402 346.0 61.9869 831.0 71.012299 367.0 73.027901 266.0 78.9533 89.0 78.957603 990.0 82.427696 75.0 87.007301 111.0 89.023003 825.0 92.926498 461.0 94.923599 706.0 96.958397 168.0 96.968102 306.0 97.028099 177.0 101.023003 790.0 108.900497 177.0 110.897697 247.0 113.023201 458.0 119.033401 194.0 119.945602 356.0 126.903503 219.0 133.012802 178.0 135.919495 131.0 143.0336 180.0 146.964905 188.0 161.044495 743.0 167.020096 282.0 170.900101 70.0 173.334198 77.0 179.055099 999.0 195.051193 83.0 221.066101 428.0 246.767105 64.0 281.086487 86.0 286.820404 65.0 292.832214 220.0 310.806213 70.0 341.109711 255.0 354.79599 117.0 366.769989 65.0 383.120209 975.0 384.122894 71.0 385.12561 168.0 386.730804 86.0 410.758911 115.0 425.130493 75.0 428.727997 93.0 430.723999 132.0 541.137512 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331887 PEPMASS=640.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 461.3021 Da; putative annotation: N/A; putative formula: C22H44N3O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:3348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331887 SCANS=10348 52.7607 156.0 56.736599 144.0 59.013802 733.0 63.881901 137.0 70.811203 149.0 71.014 593.0 73.029602 253.0 74.787903 154.0 75.760002 142.0 81.950203 154.0 89.024696 999.0 95.944298 168.0 100.598297 174.0 101.024498 759.0 111.3563 181.0 113.024696 660.0 119.035202 398.0 125.478104 154.0 140.286804 147.0 161.046005 462.0 178.716705 160.0 179.056503 904.0 188.947296 152.0 192.810898 188.0 199.4776 168.0 204.777802 170.0 208.725998 174.0 215.862396 160.0 221.067093 151.0 232.223206 172.0 304.128906 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331888 PEPMASS=975.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 782.255 Da; putative annotation: N/A; putative formula: C47H42O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331888 SCANS=10349 134.036896 91.0 137.0242 18.0 149.061401 109.0 178.026398 185.0 179.032806 16.0 193.050095 999.0 194.054794 48.0 355.108002 14.0 487.148712 256.0 488.150208 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331889 PEPMASS=459.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 298.1681 Da; putative annotation: N/A; putative formula: C18H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331889 SCANS=10350 71.012604 775.0 72.991997 41.0 73.028297 319.0 83.012604 159.0 85.028297 347.0 87.007301 88.0 87.0438 80.0 89.023102 538.0 95.012604 38.0 99.007599 88.0 101.0233 891.0 101.059502 130.0 102.026398 33.0 108.044197 380.0 113.023399 611.0 114.026398 39.0 119.033997 291.0 119.049004 140.0 121.028503 48.0 125.023201 118.0 129.017899 43.0 131.0336 43.0 134.036407 243.0 135.007294 76.0 137.023407 121.0 143.033401 46.0 149.059402 281.0 150.054901 733.0 151.058304 33.0 153.018097 137.0 153.127701 100.0 161.044907 262.0 167.034103 33.0 168.005493 154.0 178.026596 357.0 179.032303 48.0 193.049896 999.0 194.052994 140.0 207.1017 41.0 211.134399 33.0 218.044296 32.0 223.133804 204.0 225.113693 34.0 239.164093 181.0 253.0504 119.0 255.066498 280.0 256.070099 33.0 275.09259 91.0 295.097412 35.0 327.217499 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331890 PEPMASS=735.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 540.1723 Da; putative annotation: N/A; putative formula: C23H34N4O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331890 SCANS=10351 50.056301 15.0 57.035 34.0 59.014 123.0 64.145897 17.0 71.014099 210.0 72.993301 30.0 73.0299 50.0 75.009102 261.0 75.572701 16.0 78.959503 22.0 81.186401 17.0 81.691803 44.0 85.0298 256.0 87.009102 242.0 89.024498 29.0 96.960602 78.0 99.009003 114.0 100.040497 17.0 103.040802 18.0 111.0093 33.0 113.024803 432.0 115.004402 36.0 116.961197 14.0 125.024696 24.0 129.019806 356.0 131.035507 44.0 141.020203 47.0 152.997192 25.0 155.034698 20.0 155.854797 16.0 157.015198 58.0 159.030594 138.0 169.757599 15.0 171.007401 43.0 175.025299 64.0 177.041107 92.0 193.071701 15.0 195.033203 17.0 195.051804 674.0 195.075104 18.0 237.061798 39.0 265.058899 32.0 287.076904 16.0 309.084015 661.0 335.066193 33.0 351.094086 15.0 353.07309 280.0 557.167603 32.0 691.223877 22.0 735.224182 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331891 PEPMASS=217.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 43.9801 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_lab22_A_NEG_MSMS_rep2:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331891 SCANS=10352 92.374901 18.0 129.071701 35.0 131.087997 47.0 155.087708 69.0 157.067596 13.0 173.098801 999.0 216.165604 11.0 217.089493 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331892 PEPMASS=387.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331892 SCANS=10353 51.3022 130.0 53.140099 125.0 54.9851 131.0 59.012901 578.0 59.825298 133.0 60.309799 121.0 75.008003 163.0 83.049599 980.0 86.557701 148.0 109.029297 527.0 121.025803 143.0 121.029198 874.0 122.032799 157.0 123.623901 161.0 125.024002 203.0 137.024307 421.0 147.044907 305.0 151.467804 165.0 154.611404 161.0 161.0242 228.0 161.060501 406.0 174.955902 162.0 176.179306 159.0 177.056 139.0 183.139206 305.0 205.086807 999.0 225.1129 178.0 227.128693 168.0 233.081604 180.0 234.085007 194.0 326.530487 160.0 327.123993 518.0 387.144287 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331893 PEPMASS=432.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 257.1338 Da; putative annotation: N/A; putative formula: C16H20NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331893 SCANS=10354 57.0331 31.0 59.012402 163.0 71.012299 78.0 73.028198 11.0 74.023201 196.0 75.007301 64.0 85.027901 280.0 87.007401 28.0 89.022797 31.0 95.012199 119.0 99.007004 100.0 103.001801 60.0 109.027802 65.0 113.022697 804.0 115.001701 25.0 117.017601 42.0 124.004997 10.0 128.033707 24.0 129.0177 38.0 136.015198 12.0 141.015503 12.0 157.011703 11.0 175.022995 239.0 186.111694 23.0 239.069107 11.0 241.063202 15.0 241.117203 20.0 257.0802 999.0 268.120789 14.0 268.153687 373.0 269.158691 12.0 350.156586 142.0 432.215088 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331894 PEPMASS=358.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 46.0143 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtM343L-10092018-2:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331894 SCANS=10355 84.929604 75.0 102.0056 75.0 106.944298 75.0 135.974197 75.0 137.996506 75.0 139.119797 75.0 142.974106 75.0 155.994995 75.0 161.982605 75.0 167.138107 75.0 168.002396 75.0 171.060898 75.0 182.863693 75.0 187.760101 75.0 191.029694 75.0 191.312698 75.0 210.041397 75.0 211.151794 75.0 218.089905 75.0 222.094101 75.0 227.900208 75.0 236.076797 75.0 236.545502 75.0 237.090805 75.0 243.020096 75.0 244.064407 75.0 245.977997 75.0 246.082001 75.0 248.087997 75.0 250.082001 75.0 264.096008 233.0 266.118713 150.0 268.130615 150.0 273.023193 75.0 277.092194 75.0 278.084686 75.0 282.101013 75.0 294.112091 75.0 296.093414 75.0 302.811005 75.0 312.110413 999.0 313.118805 75.0 313.321198 75.0 314.066315 75.0 314.248901 75.0 316.653412 75.0 318.079315 75.0 328.214294 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331895 PEPMASS=366.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 146.0598 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331895 SCANS=10356 57.033501 154.0 59.012798 632.0 71.012802 399.0 72.992203 282.0 73.028503 217.0 75.007797 211.0 78.957901 113.0 80.964203 194.0 83.012802 193.0 85.028503 448.0 86.023804 149.0 87.007797 355.0 89.023399 295.0 95.012901 102.0 96.959198 268.0 97.028503 124.0 99.007797 183.0 100.039398 999.0 101.023399 437.0 103.002701 171.0 103.919296 113.0 107.049301 100.0 110.023499 134.0 111.007797 167.0 111.044098 101.0 112.039497 454.0 113.023499 574.0 119.034103 200.0 122.060402 100.0 124.039597 132.0 125.023697 117.0 127.039299 178.0 129.018494 180.0 136.039505 108.0 138.055298 155.0 142.050201 133.0 143.034393 122.0 146.9608 126.0 154.050293 120.0 174.955597 228.0 180.066895 98.0 202.071701 216.0 216.1026 173.0 233.092896 120.0 260.093109 101.0 278.103394 100.0 321.109589 159.0 365.098907 379.0 366.083496 200.0 366.143005 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331896 PEPMASS=673.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 337.1165 Da; putative annotation: N/A; putative formula: C19H20N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331896 SCANS=10357 83.013496 44.0 85.028801 52.0 88.686897 39.0 97.585701 42.0 101.023697 269.0 109.877998 46.0 112.515099 46.0 113.024002 57.0 116.1567 43.0 118.1894 39.0 130.065201 120.0 134.940506 48.0 173.533798 263.0 173.552795 178.0 200.070694 83.0 207.049896 268.0 235.733795 45.0 292.117798 612.0 336.107391 999.0 336.153809 30.0 337.109497 53.0 383.096588 218.0 399.725708 45.0 673.223816 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331897 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:3884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331897 SCANS=10358 55.0182 99.0 57.033798 101.0 57.034199 98.0 59.012402 224.0 59.012798 384.0 59.013199 517.0 59.013699 430.0 59.014099 250.0 71.012199 325.0 71.012703 661.0 71.013298 999.0 71.013901 935.0 71.014397 583.0 71.014999 256.0 72.991898 94.0 72.9925 136.0 72.993103 136.0 72.993698 93.0 73.028 106.0 73.028603 190.0 73.029198 236.0 73.0298 208.0 73.030296 128.0 85.028297 95.0 85.029099 150.0 85.0298 163.0 85.030502 122.0 89.023003 250.0 89.023804 442.0 89.024597 547.0 89.025398 403.0 89.026199 222.0 99.007896 112.0 99.008904 108.0 101.0215 130.0 101.0224 351.0 101.023399 590.0 101.024399 707.0 101.025299 523.0 101.026299 297.0 101.027298 103.0 113.023804 101.0 113.025002 111.0 113.0261 91.0 135.176895 93.0 207.081894 239.0 207.084793 429.0 207.087601 550.0 207.090393 412.0 207.093201 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331898 PEPMASS=931.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (delta mass: 338.0896 Da; putative annotation: N/A; putative formula: C10H18N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331898 SCANS=10359 94.533302 13.0 105.708603 19.0 151.004395 11.0 152.016998 10.0 178.9991 14.0 212.045898 13.0 227.034103 140.0 231.746902 20.0 241.049103 20.0 255.030396 335.0 256.034912 19.0 281.3508 14.0 283.025909 199.0 284.032196 999.0 284.806488 13.0 285.0383 201.0 299.051697 14.0 309.035309 23.0 326.041412 26.0 339.049103 17.0 363.110901 17.0 428.056213 18.0 428.085297 20.0 429.076904 28.0 556.169189 11.0 589.008118 18.0 592.054016 15.0 593.147278 576.0 594.151001 98.0 622.130371 46.0 622.183472 20.0 682.253906 11.0 931.184509 25.0 931.243286 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331899 PEPMASS=634.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 326.1215 Da; putative annotation: N/A; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331899 SCANS=10360 57.3046 20.0 57.798199 22.0 70.248199 21.0 70.654602 21.0 71.013397 21.0 87.008598 999.0 87.014 45.0 88.012001 28.0 100.040298 24.0 105.955002 23.0 106.521896 28.0 111.0196 56.0 113.024399 32.0 118.160797 28.0 119.035004 122.0 120.253403 24.0 126.055397 37.0 142.051102 42.0 161.045593 30.0 170.045807 309.0 188.465103 27.0 231.256104 24.0 251.0793 30.0 290.088196 324.0 291.091095 77.0 292.093506 97.0 308.0979 235.0 481.670593 29.0 634.210327 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331900 PEPMASS=668.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 493.1216 Da; putative annotation: N/A; putative formula: C22H23NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331900 SCANS=10361 59.013599 38.0 70.743301 18.0 71.013702 33.0 71.107697 17.0 72.552498 16.0 72.992996 34.0 75.008598 30.0 85.029503 110.0 89.0242 38.0 92.064003 43.0 95.013702 34.0 96.119202 20.0 99.008698 43.0 101.024399 26.0 103.003403 56.0 113.024399 592.0 117.019402 28.0 125.664902 20.0 129.020004 22.0 131.034897 22.0 138.896393 21.0 141.082397 19.0 148.040207 30.0 167.034805 666.0 175.024597 318.0 183.465698 18.0 188.986801 32.0 193.035202 420.0 193.051697 32.0 217.343307 19.0 224.875504 25.0 306.108704 42.0 324.024414 304.0 324.072906 999.0 324.116486 119.0 340.308289 21.0 343.0672 164.0 365.050995 39.0 380.597107 21.0 394.7565 22.0 631.64563 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331901 PEPMASS=769.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 590.2946 Da; putative annotation: N/A; putative formula: C29H50O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331901 SCANS=10362 53.744801 194.0 58.8508 164.0 59.012699 999.0 59.7887 165.0 62.238899 198.0 71.012802 565.0 77.196297 212.0 89.023399 832.0 101.0233 833.0 109.024803 161.0 113.0233 513.0 119.033798 641.0 136.381195 199.0 146.938599 201.0 161.044998 216.0 168.363907 182.0 203.470306 238.0 220.942993 304.0 221.066299 294.0 353.121887 193.0 363.589294 180.0 479.30899 205.0 561.291016 595.0 723.342773 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331902 PEPMASS=855.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 694.378 Da; putative annotation: N/A; putative formula: C32H58N10O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331902 SCANS=10363 63.8102 58.0 70.408798 55.0 71.012703 535.0 73.028397 199.0 76.708702 51.0 83.012802 105.0 85.028297 186.0 87.007797 76.0 89.023201 733.0 90.286499 54.0 97.028503 93.0 101.0233 999.0 103.039001 58.0 106.452599 54.0 113.023102 454.0 113.376503 57.0 119.033699 279.0 135.028793 79.0 143.033905 182.0 152.317505 61.0 161.044601 209.0 163.060303 78.0 193.403702 64.0 204.000397 58.0 205.071106 93.0 209.077393 58.0 247.080902 80.0 303.504608 299.0 327.8909 62.0 334.664795 61.0 501.306 147.0 612.347778 69.0 663.357117 129.0 771.479004 68.0 791.870789 74.0 809.416626 725.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331903 PEPMASS=925.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 584.2693 Da; putative annotation: N/A; putative formula: C26H40N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331903 SCANS=10364 71.012703 79.0 79.641296 48.0 89.0233 145.0 97.032898 43.0 109.541801 55.0 113.023499 113.0 115.075401 180.0 119.033699 95.0 136.432693 50.0 143.033997 47.0 161.044693 52.0 179.055405 103.0 257.680786 45.0 269.032288 52.0 271.218903 46.0 274.831787 43.0 303.494202 93.0 303.512512 83.0 323.098114 218.0 341.108093 999.0 357.079407 50.0 424.57019 50.0 439.181 399.0 464.319214 48.0 693.080811 47.0 764.964905 49.0 802.68573 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331904 PEPMASS=825.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 646.3143 Da; putative annotation: N/A; putative formula: C38H46O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331904 SCANS=10365 58.5271 131.0 59.013 446.0 59.841099 121.0 62.602501 133.0 71.0131 298.0 78.901802 126.0 89.023697 483.0 99.143303 126.0 101.023697 999.0 113.023804 372.0 119.034401 279.0 131.034393 147.0 143.034698 242.0 161.045197 328.0 199.551697 139.0 205.072296 148.0 206.440201 139.0 208.802597 133.0 230.776093 120.0 269.487915 151.0 303.513214 352.0 309.338593 192.0 429.039886 140.0 545.4599 165.0 560.812378 155.0 760.601807 144.0 789.397278 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331905 PEPMASS=875.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 438.1541 Da; putative annotation: N/A; putative formula: C22H22N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331905 SCANS=10366 93.033096 18.0 98.0233 12.0 107.048698 98.0 111.054901 16.0 112.026299 24.0 121.028099 13.0 127.049896 65.0 133.028198 26.0 140.021393 233.0 155.044998 749.0 156.031601 12.0 161.0345 45.0 169.039505 18.0 174.042206 12.0 178.086197 13.0 192.065704 46.0 245.092896 64.0 263.104095 15.0 275.115112 32.0 301.093903 13.0 329.089294 32.0 437.146606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331906 PEPMASS=658.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 352.2267 Da; putative annotation: N/A; putative formula: C21H28N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Nov_m25:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331906 SCANS=10367 58.024799 72.0 70.117996 51.0 74.019699 191.0 78.954903 92.0 79.953201 42.0 80.961403 40.0 82.025902 16.0 86.0214 50.0 87.053802 31.0 96.0075 73.0 96.968803 16.0 97.039803 16.0 98.023804 62.0 99.055397 135.0 102.055199 15.0 109.039902 44.0 113.034798 17.0 124.006401 42.0 127.0504 40.0 128.0345 460.0 129.037903 17.0 135.055695 38.0 141.065903 34.0 143.045303 494.0 144.048798 31.0 145.061295 30.0 146.045197 74.0 151.025299 44.0 152.995407 15.0 153.066498 19.0 154.013702 63.0 160.006699 108.0 166.097794 14.0 167.046005 30.0 167.082001 16.0 171.040695 43.0 177.0336 42.0 179.0457 119.0 193.025208 17.0 210.087708 104.0 254.0784 141.0 268.057312 19.0 272.089111 308.0 273.092102 44.0 288.066101 79.0 289.070404 14.0 306.076691 999.0 307.079712 155.0 308.074585 37.0 658.304016 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331907 PEPMASS=659.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 484.3568 Da; putative annotation: N/A; putative formula: C32H44N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331907 SCANS=10368 50.8951 41.0 57.0345 51.0 59.013599 308.0 61.642101 38.0 65.440498 36.0 71.013603 154.0 75.008598 308.0 85.029297 465.0 87.0084 104.0 89.0242 90.0 95.013496 132.0 96.960197 38.0 99.008698 186.0 103.0037 72.0 113.016296 46.0 113.0242 999.0 115.003899 52.0 117.019096 115.0 119.701302 36.0 128.496002 36.0 129.018906 53.0 149.060806 578.0 152.049606 40.0 175.024902 214.0 178.287598 113.0 180.343002 37.0 256.654602 38.0 383.249115 44.0 400.337189 174.0 415.359314 278.0 591.393188 700.0 613.428711 50.0 632.047729 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331908 PEPMASS=221.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7,8-Dihydroxycoumarin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:5082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331908 SCANS=10369 60.701302 33.0 67.513901 37.0 68.769501 37.0 69.292801 33.0 70.070602 36.0 72.886002 43.0 87.256599 42.0 87.357597 34.0 88.138397 39.0 90.7696 37.0 91.912903 128.0 93.469498 53.0 102.054199 36.0 105.034599 70.0 115.519699 41.0 121.029297 97.0 133.029099 77.0 149.024094 307.0 150.027298 61.0 151.0401 153.0 177.011795 30.0 177.018997 999.0 178.022598 112.0 178.506393 43.0 178.998306 54.0 188.428207 38.0 188.437698 41.0 221.009094 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331909 PEPMASS=254.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 61.9376 Da; putative annotation: N/A; putative formula: C26H38N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331909 SCANS=10370 75.3022 10.0 97.039001 90.0 98.9645 42.0 110.991096 25.0 113.101402 31.0 117.112099 33.0 121.0718 19.0 124.1138 12.0 129.187698 13.0 135.121506 11.0 145.097107 12.0 149.237701 10.0 152.938904 18.0 157.240707 23.0 167.083496 15.0 173.069199 124.0 174.102097 26.0 175.037506 999.0 175.991898 30.0 179.1091 30.0 181.050797 24.0 182.063507 10.0 182.995407 30.0 184.115097 22.0 189.912003 11.0 192.270096 19.0 193.118301 53.0 194.183807 24.0 208.854996 45.0 210.108093 66.0 210.943405 94.0 212.165497 50.0 213.0522 36.0 214.079407 14.0 225.154999 10.0 227.199005 17.0 236.164093 20.0 236.979904 58.0 238.296005 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331910 PEPMASS=369.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169633-02!9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:4475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331910 SCANS=10371 67.017303 52.0 68.996498 12.0 81.033096 52.0 83.012398 14.0 109.028198 16.0 111.007401 46.0 120.937897 31.0 122.036003 16.0 125.023003 75.0 128.354996 11.0 153.017807 22.0 164.927597 50.0 178.997498 11.0 231.175095 32.0 255.1754 97.0 257.155487 48.0 281.191101 16.0 297.185791 435.0 299.16449 53.0 325.182007 13.0 341.17569 999.0 369.170593 782.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331911 PEPMASS=829.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 650.2424 Da; putative annotation: N/A; putative formula: C34H34N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331911 SCANS=10372 52.860401 67.0 58.487701 60.0 59.012199 356.0 64.824699 56.0 65.267799 63.0 71.012299 729.0 73.028099 65.0 78.970703 66.0 83.012398 111.0 85.028099 158.0 87.0075 217.0 89.023003 758.0 99.043602 999.0 101.023102 751.0 105.014297 70.0 113.022903 770.0 119.033699 278.0 119.264503 65.0 125.023102 261.0 131.033401 111.0 143.033798 362.0 161.044403 448.0 161.872101 73.0 174.944107 71.0 179.055496 511.0 203.055206 178.0 209.048203 72.0 221.066299 372.0 223.531998 66.0 263.077087 89.0 269.060211 71.0 280.556213 65.0 287.229187 68.0 305.088104 107.0 307.023499 82.0 323.098389 160.0 323.435303 72.0 341.107086 100.0 381.5177 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331912 PEPMASS=1181.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 408.2276 Da; putative annotation: N/A; putative formula: C30H32O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_B1_NEG:scan:5849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331912 SCANS=10373 78.959297 29.0 85.9487 17.0 152.995804 171.0 171.006897 29.0 227.032898 11.0 253.216599 16.0 281.248505 999.0 297.152802 24.0 417.245087 17.0 491.278015 25.0 509.285095 18.0 773.533813 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331913 PEPMASS=414.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 235.1575 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A1:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331913 SCANS=10374 50.7962 321.0 52.636799 271.0 57.161499 272.0 58.039799 308.0 59.013199 791.0 62.583801 297.0 71.013397 999.0 73.029198 352.0 73.228897 302.0 75.125801 358.0 85.029198 699.0 89.024399 628.0 99.044899 316.0 101.0243 829.0 113.024498 458.0 143.034103 360.0 161.045807 658.0 231.361893 400.0 343.320404 349.0 371.205505 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331914 PEPMASS=512.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 339.9375 Da; putative annotation: N/A; putative formula: C14H4N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331914 SCANS=10375 58.029499 28.0 61.987 241.0 71.012299 54.0 73.028099 107.0 78.283897 30.0 84.989197 31.0 85.028099 39.0 89.023003 46.0 92.176399 45.0 93.033203 266.0 95.411201 35.0 99.007301 126.0 102.955399 43.0 104.952599 62.0 105.017899 64.0 111.0439 115.0 112.984299 347.0 129.975296 39.0 137.023407 106.0 143.033295 41.0 146.964096 42.0 155.034195 96.0 172.939606 34.0 173.005203 41.0 173.044495 844.0 174.001694 75.0 174.048492 41.0 180.912292 63.0 191.054901 97.0 239.976807 41.0 240.927307 59.0 241.014099 20.0 241.0327 999.0 242.036697 72.0 249.908707 34.0 299.129913 34.0 309.020203 263.0 377.008606 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331915 PEPMASS=593.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 444.2353 Da; putative annotation: N/A; putative formula: C27H32N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:11261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331915 SCANS=10376 50.127899 45.0 50.709999 45.0 50.930901 45.0 54.401402 47.0 59.013199 445.0 61.976501 57.0 61.987701 81.0 71.013298 417.0 84.612297 51.0 85.029099 70.0 89.024101 999.0 91.913498 125.0 101.024399 355.0 112.985603 61.0 113.024597 272.0 115.076302 70.0 118.761597 72.0 118.942703 65.0 119.035004 99.0 121.568901 56.0 125.097198 62.0 129.126495 64.0 129.243698 56.0 131.035202 372.0 135.045303 75.0 136.9758 76.0 149.045593 435.0 161.024506 87.0 161.046005 67.0 166.850693 62.0 171.102493 99.0 174.956299 138.0 179.056503 71.0 189.091904 99.0 190.132904 62.0 191.056 401.0 198.776703 66.0 205.617706 74.0 245.374695 68.0 279.55661 73.0 282.230194 76.0 295.134308 110.0 547.274719 114.0 567.521729 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331916 PEPMASS=230.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxybenzoic acid (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331916 SCANS=10377 77.039497 20.0 79.055496 85.0 79.957703 23.0 80.964996 14.0 93.032799 24.0 95.951797 27.0 105.034302 22.0 106.041901 36.0 107.049896 519.0 151.039398 999.0 187.005798 17.0 230.995895 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331917 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 198.0291 Da; putative annotation: N/A; putative formula: C8H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331917 SCANS=10378 51.8027 31.0 59.012501 227.0 65.803398 34.0 71.012604 183.0 73.028 165.0 75.039597 44.0 76.975304 40.0 83.012398 46.0 84.043999 52.0 84.864998 32.0 85.027603 39.0 87.007401 119.0 89.023102 267.0 97.028397 84.0 101.023003 306.0 108.044197 92.0 113.0233 197.0 119.033798 84.0 124.006798 53.0 128.033997 46.0 131.033707 63.0 143.034195 113.0 151.589706 38.0 152.034393 664.0 154.799393 35.0 161.044998 276.0 166.034302 40.0 179.055801 224.0 192.015106 184.0 200.342606 41.0 202.071503 999.0 204.944397 39.0 215.103607 57.0 220.010696 50.0 221.066605 195.0 227.957306 55.0 230.237305 42.0 287.959412 131.0 294.43689 44.0 302.745697 39.0 330.353394 40.0 346.105804 43.0 377.083893 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331918 PEPMASS=683.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxyphenyl)-, 1-methyl ester (delta mass: 342.1092 Da; putative annotation: N/A; putative formula: C13H19N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8208:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331918 SCANS=10379 93.034599 33.0 119.052299 26.0 121.027397 16.0 139.0009 18.0 143.0504 110.0 145.027496 21.0 177.057007 28.0 189.054092 38.0 211.0811 19.0 221.097397 17.0 222.089798 11.0 223.065506 12.0 235.079102 28.0 237.093399 76.0 265.086487 308.0 309.07431 80.0 327.087189 49.0 341.103485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331919 PEPMASS=543.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vincosamide (delta mass: 46.0229 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8394:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331919 SCANS=10380 113.025597 62.0 169.076904 37.0 174.052597 93.0 188.071899 41.0 237.105301 101.0 265.095398 999.0 317.124512 395.0 335.140991 41.0 377.160095 41.0 497.200897 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331920 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331920 SCANS=10381 59.013 13.0 83.013603 17.0 93.034401 16.0 93.070801 116.0 95.049896 38.0 96.959801 12.0 107.050201 19.0 109.065903 59.0 119.050301 19.0 123.044899 13.0 133.029404 22.0 135.045197 66.0 137.060806 999.0 153.055695 13.0 181.035599 16.0 181.050797 276.0 225.040604 277.0 225.074707 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331921 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.1256 Da; putative annotation: N/A; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331921 SCANS=10382 51.593498 21.0 59.013199 229.0 71.013397 403.0 72.992599 36.0 74.060204 22.0 83.100601 23.0 85.029602 39.0 87.008499 70.0 89.0242 769.0 101.024498 232.0 103.798401 30.0 113.024498 245.0 119.034897 335.0 123.045197 73.0 131.035706 44.0 133.121399 23.0 143.035202 113.0 149.045395 42.0 160.053101 346.0 161.0457 176.0 173.061203 24.0 175.076706 80.0 179.056198 999.0 204.043106 114.0 217.0513 53.0 219.066193 562.0 245.082993 41.0 281.082397 43.0 293.493103 23.0 296.105286 199.0 311.128815 626.0 316.504395 23.0 320.027191 28.0 355.118713 948.0 410.423401 30.0 415.1362 31.0 535.181213 36.0 535.296326 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331922 PEPMASS=869.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 690.3229 Da; putative annotation: N/A; putative formula: C35H47N8O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H2_129_127:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331922 SCANS=10383 53.4091 283.0 54.898102 248.0 57.323399 247.0 59.013 999.0 59.163799 258.0 71.0131 736.0 74.953796 283.0 75.337097 300.0 83.0131 329.0 89.023804 782.0 101.024399 692.0 113.024498 688.0 143.891205 365.0 171.981903 310.0 179.056595 428.0 262.287415 354.0 351.661407 320.0 406.278015 363.0 443.043701 347.0 456.559692 366.0 505.273804 362.0 638.094421 363.0 833.400085 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331923 PEPMASS=777.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 598.2825 Da; putative annotation: N/A; putative formula: C31H42N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B12_312:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331923 SCANS=10384 59.013 999.0 70.062103 97.0 71.0131 648.0 71.399902 100.0 73.028603 115.0 77.566704 111.0 85.028999 261.0 89.023804 562.0 91.888802 153.0 91.8937 125.0 100.158997 118.0 101.0242 488.0 113.0243 438.0 119.0345 176.0 126.786102 111.0 150.837204 127.0 161.046005 149.0 168.577805 123.0 179.056198 170.0 221.0672 169.0 290.664215 130.0 313.3078 115.0 354.099792 122.0 363.903503 125.0 456.457611 120.0 598.05249 133.0 604.447571 147.0 615.284424 254.0 773.576416 148.0 775.840515 169.0 777.336426 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331924 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 180.0187 Da; putative annotation: N/A; putative formula: C5H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097185_n:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331924 SCANS=10385 55.516201 100.0 58.197201 107.0 58.605701 116.0 59.012199 268.0 61.270901 100.0 62.974098 92.0 69.033203 130.0 70.675598 111.0 71.012299 549.0 73.027702 156.0 75.007103 240.0 79.678497 101.0 80.003403 96.0 85.027901 149.0 87.007004 316.0 89.022797 475.0 99.007004 169.0 99.054802 144.0 101.022903 553.0 113.022797 777.0 119.033401 198.0 123.137703 110.0 123.916702 127.0 125.0233 196.0 126.1045 109.0 130.982407 175.0 131.034103 124.0 131.514801 118.0 137.180298 118.0 141.017899 146.0 143.034103 278.0 143.044998 749.0 155.033798 161.0 158.977493 185.0 159.028397 123.0 159.978607 189.0 161.0448 495.0 163.060104 114.0 179.055206 314.0 217.074203 145.0 233.077103 449.0 239.603394 115.0 245.067093 456.0 253.265396 127.0 323.1008 834.0 357.301514 117.0 359.074799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331925 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 216.1359 Da; putative annotation: N/A; putative formula: C11H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331925 SCANS=10386 57.0345 141.0 59.013802 281.0 68.995697 99.0 71.013901 643.0 73.029503 353.0 74.789703 60.0 75.0662 51.0 83.013901 119.0 85.029602 309.0 91.460999 120.0 95.013901 96.0 101.0243 499.0 113.024597 277.0 135.652206 65.0 142.7966 65.0 143.106995 97.0 159.030502 90.0 161.045807 984.0 164.718796 59.0 169.124207 264.0 297.168488 68.0 331.176514 999.0 356.377106 73.0 377.29129 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331926 PEPMASS=203.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 43.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_3-neg:scan:18446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331926 SCANS=10387 59.0075 93.0 60.895 31.0 83.147003 257.0 121.055702 15.0 126.989899 268.0 140.129593 15.0 154.9935 11.0 157.158005 90.0 158.015305 162.0 159.037903 999.0 160.863098 77.0 161.979797 413.0 175.044403 75.0 185.035095 46.0 186.104599 18.0 187.020996 11.0 202.010193 32.0 203.1362 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331927 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 106.0261 Da; putative annotation: N/A; putative formula: C3H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1666_Ld1s_plus_ABX_spleen_P79_20200815034424:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331927 SCANS=10388 57.029598 26.0 58.0009 19.0 59.008701 729.0 71.0084 565.0 72.988197 57.0 75.004204 476.0 78.954803 771.0 78.959702 15.0 85.026199 72.0 87.005898 54.0 89.021599 398.0 96.968697 999.0 99.007896 39.0 101.023499 42.0 110.984299 117.0 111.008003 16.0 113.023499 58.0 129.0186 99.0 131.034302 30.0 149.044907 43.0 158.924805 39.0 159.029495 13.0 176.935501 50.0 177.039597 72.0 195.050598 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331928 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 294.1038 Da; putative annotation: N/A; putative formula: C14H18N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331928 SCANS=10389 105.225601 16.0 134.0383 116.0 137.022202 10.0 148.058304 14.0 149.058701 96.0 178.026199 217.0 179.032806 38.0 193.050201 999.0 206.488998 11.0 317.057007 10.0 355.104004 42.0 420.402405 13.0 442.226715 18.0 487.144714 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331929 PEPMASS=469.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 67.9983 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8489:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331929 SCANS=10390 106.041801 193.0 135.044006 344.0 137.060303 745.0 149.0625 158.0 175.043396 251.0 177.090195 283.0 180.043198 512.0 181.048599 787.0 200.088303 240.0 219.104599 999.0 220.119598 129.0 237.103897 115.0 284.988312 173.0 305.000305 308.0 334.986389 151.0 385.025208 86.0 401.164001 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331930 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Asp (delta mass: 57.9717 Da; putative annotation: N/A; putative formula: H-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331930 SCANS=10391 89.0243 143.0 94.926102 99.0 112.033203 54.0 115.003098 325.0 115.088799 705.0 116.072601 327.0 119.035103 55.0 130.054199 115.0 187.111099 484.0 213.092804 221.0 231.092804 999.0 289.095215 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331931 PEPMASS=260.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 78.973 Da; putative annotation: N/A; putative formula: HNO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331931 SCANS=10392 58.809898 42.0 59.013699 453.0 62.7038 40.0 65.039902 49.0 69.054497 45.0 79.957603 879.0 93.035202 217.0 94.030296 89.0 100.178802 52.0 107.0513 66.0 108.0224 105.0 109.030602 343.0 109.066803 68.0 119.050797 122.0 121.030502 225.0 135.046494 104.0 137.061905 626.0 165.043503 78.0 180.0672 55.0 181.051605 999.0 184.458893 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331932 PEPMASS=323.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 158.0121 Da; putative annotation: N/A; putative formula: C8H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331932 SCANS=10393 51.376701 23.0 54.2285 24.0 61.456402 24.0 65.6371 27.0 75.007698 74.0 80.459198 21.0 82.007004 26.0 101.023399 43.0 101.253304 27.0 103.159302 29.0 105.018204 29.0 112.998299 45.0 122.989601 27.0 128.615799 25.0 129.018204 40.0 135.0289 354.0 135.837402 29.0 145.013397 100.0 147.029099 41.0 153.626495 28.0 165.039505 999.0 167.9879 27.0 177.039307 31.0 195.050201 32.0 217.780396 77.0 292.8479 29.0 294.713013 36.0 296.869507 30.0 303.502991 67.0 323.061493 130.0 323.077087 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331933 PEPMASS=578.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 231.9523 Da; putative annotation: N/A; putative formula: C3H4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331933 SCANS=10394 50.115002 13.0 50.702202 13.0 59.013599 19.0 59.884499 11.0 62.864601 13.0 69.784897 14.0 78.958603 999.0 80.723198 12.0 83.915802 13.0 84.2229 12.0 88.011597 18.0 96.969101 154.0 101.962097 14.0 113.0354 14.0 120.969299 19.0 134.047104 247.0 135.451904 13.0 138.979797 31.0 147.728394 15.0 151.902405 13.0 156.990707 15.0 158.372803 14.0 158.925598 17.0 171.445999 15.0 174.980301 21.0 192.989594 64.0 204.942001 14.0 211.0009 236.0 228.307602 17.0 231.8638 14.0 256.903687 32.0 272.95639 16.0 310.867096 18.0 328.0448 30.0 328.923004 155.0 344.031708 17.0 346.015808 23.0 346.056 421.0 367.869995 14.0 463.976593 21.0 531.119324 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331934 PEPMASS=708.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 529.398 Da; putative annotation: N/A; putative formula: C29H55NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098343_n:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331934 SCANS=10395 51.816299 205.0 54.108501 184.0 59.012199 999.0 59.014702 180.0 61.9869 255.0 71.012299 608.0 89.022903 941.0 101.022903 783.0 113.023201 670.0 119.033997 539.0 128.449493 217.0 151.357605 263.0 179.056107 249.0 246.462799 244.0 281.218506 255.0 300.278503 250.0 318.019592 235.0 382.33371 802.0 482.392303 359.0 662.450806 735.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331935 PEPMASS=411.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 236.1764 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331935 SCANS=10396 53.9072 18.0 55.017502 28.0 56.164001 21.0 57.033199 140.0 59.009701 36.0 59.012501 580.0 67.017601 20.0 68.996498 37.0 69.2491 19.0 71.012398 371.0 72.9916 157.0 73.028 64.0 75.007401 201.0 75.347801 20.0 83.012199 28.0 84.020302 27.0 84.0439 47.0 85.028 978.0 85.033203 42.0 87.007202 135.0 89.022903 150.0 90.143799 23.0 94.978996 27.0 95.012299 261.0 95.979698 20.0 96.958504 29.0 98.035896 61.0 99.007301 327.0 99.043602 62.0 101.023201 38.0 103.002197 88.0 107.261703 22.0 113.023003 720.0 115.002197 82.0 117.018204 113.0 117.0252 24.0 125.731102 23.0 129.018097 69.0 130.717194 23.0 133.013199 24.0 161.994904 21.0 162.021896 60.0 175.023697 52.0 193.035004 29.0 235.169907 999.0 353.200714 71.0 391.235992 72.0 393.231415 64.0 411.194885 29.0 411.242615 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331936 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 106.0269 Da; putative annotation: N/A; putative formula: C3H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:75 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331936 SCANS=10397 57.033798 27.0 59.013199 61.0 71.0131 107.0 72.992599 42.0 75.0084 74.0 80.964401 17.0 85.0289 38.0 89.024002 39.0 99.008301 116.0 101.0242 22.0 105.019501 999.0 113.024498 11.0 129.019806 171.0 147.030594 17.0 151.061905 26.0 159.029907 17.0 177.040298 275.0 283.069611 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331937 PEPMASS=562.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 383.3621 Da; putative annotation: N/A; putative formula: C21H45N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331937 SCANS=10398 59.0177 282.0 71.0168 176.0 85.0317 51.0 89.025002 999.0 89.049202 69.0 90.0298 132.0 90.042397 40.0 101.026398 216.0 102.029602 28.0 107.038002 43.0 113.025398 355.0 114.040497 112.0 119.036301 624.0 120.042198 154.0 131.039001 95.0 143.033707 108.0 149.042603 42.0 159.037201 70.0 161.045303 255.0 161.061996 18.0 179.056198 630.0 180.058594 112.0 279.233704 163.0 280.233185 209.0 281.250885 117.0 281.258514 23.0 282.255188 257.0 298.242188 36.0 308.297302 171.0 400.860687 111.0 507.836914 31.0 508.840515 63.0 562.375427 33.0 562.420898 493.0 562.450012 643.0 562.491577 806.0 562.510376 560.0 562.572815 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331938 PEPMASS=653.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 312.1044 Da; putative annotation: N/A; putative formula: C15H22O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331938 SCANS=10399 89.0252 23.0 101.0252 16.0 119.037804 13.0 131.033997 16.0 143.035004 24.0 149.045197 199.0 150.050705 13.0 161.046204 141.0 179.053894 52.0 191.055405 37.0 221.066803 52.0 233.066406 30.0 251.080002 16.0 281.088287 12.0 293.089386 31.0 309.121002 94.0 310.124298 62.0 311.097504 504.0 312.109406 27.0 341.109985 999.0 342.115509 43.0 473.158295 10.0 503.168701 18.0 653.183289 10.0 653.20813 18.0 653.256104 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331939 PEPMASS=349.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:8035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331939 SCANS=10400 91.057503 39.0 103.055099 52.0 112.073303 15.0 129.103302 417.0 130.088303 20.0 139.085999 57.0 140.070602 12.0 147.046295 151.0 151.091705 25.0 154.872498 13.0 157.097794 30.0 164.070496 132.0 171.095596 13.0 183.060898 51.0 190.016907 14.0 193.096298 19.0 217.0923 20.0 219.107803 46.0 233.164307 165.0 241.139603 48.0 243.155106 27.0 277.154907 999.0 287.129211 29.0 287.14679 15.0 302.963196 33.0 302.972992 12.0 305.150085 132.0 349.13559 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331940 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 158.058 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_16:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331940 SCANS=10401 53.893501 60.0 54.8508 55.0 57.033798 82.0 59.012901 999.0 60.656601 57.0 71.012901 583.0 73.028503 211.0 74.794601 62.0 78.958099 88.0 80.964302 77.0 81.033401 70.0 83.012901 117.0 85.028503 289.0 87.007896 141.0 89.023499 503.0 97.028603 84.0 101.023201 412.0 103.039001 69.0 109.028297 85.0 110.0606 60.0 111.007797 134.0 113.023201 161.0 113.0597 384.0 115.038101 81.0 122.059799 59.0 127.0392 79.0 129.017807 65.0 136.039902 112.0 157.049805 287.0 163.060394 197.0 164.069504 73.0 189.127502 84.0 223.411194 206.0 223.433807 79.0 248.093201 54.0 265.083496 60.0 265.117493 203.0 271.004486 57.0 297.37561 70.0 309.109314 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331941 PEPMASS=136.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 25.9989 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331941 SCANS=10402 50.9342 28.0 53.975498 25.0 57.1679 29.0 65.014397 40.0 66.017601 45.0 67.114601 29.0 75.008698 118.0 76.012199 57.0 78.9589 161.0 92.025497 346.0 92.050697 49.0 93.0224 225.0 93.028702 968.0 93.0345 58.0 108.0457 36.0 135.894608 130.0 136.035095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331942 PEPMASS=573.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 384.215 Da; putative annotation: N/A; putative formula: C20H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331942 SCANS=10403 78.957397 23.0 81.033096 212.0 83.012398 45.0 87.581596 25.0 89.745796 22.0 91.0177 29.0 93.032997 41.0 109.028198 49.0 111.007301 31.0 111.044098 42.0 115.046097 24.0 117.033501 416.0 125.0233 191.0 133.028198 43.0 135.007095 61.0 140.034302 167.0 153.0186 70.0 161.023407 999.0 169.013199 139.0 177.055298 31.0 180.065704 117.0 184.075607 25.0 185.688904 25.0 189.0186 603.0 229.0504 273.0 235.583801 28.0 268.204315 26.0 311.061188 23.0 347.139801 38.0 365.150696 50.0 375.132507 88.0 381.142212 45.0 485.2547 161.0 529.244324 55.0 573.233887 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331943 PEPMASS=447.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 284.0656 Da; putative annotation: N/A; putative formula: C12H8N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331943 SCANS=10404 54.5336 17.0 59.013199 999.0 59.016201 40.0 59.017601 25.0 71.010597 16.0 71.013397 183.0 73.028999 71.0 78.800499 17.0 85.029198 57.0 89.0242 50.0 101.018097 27.0 101.0243 312.0 113.024399 56.0 113.395699 23.0 131.035202 47.0 145.242493 17.0 150.635101 22.0 153.0168 28.0 161.045395 24.0 163.047302 36.0 163.061203 869.0 178.933899 19.0 181.055603 24.0 181.071701 615.0 195.004898 42.0 203.053497 145.0 223.060898 18.0 223.082199 393.0 245.041794 689.0 245.063004 27.0 263.074005 104.0 265.094513 34.0 307.312195 21.0 351.875397 20.0 385.756592 23.0 407.114685 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331944 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 72.0207 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331944 SCANS=10405 59.012501 755.0 70.9104 191.0 71.012398 358.0 78.957703 222.0 80.963799 183.0 89.022903 449.0 101.023003 121.0 119.032799 114.0 120.824699 116.0 187.574493 99.0 224.926102 108.0 251.022202 201.0 251.076904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331945 PEPMASS=388.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 129.0431 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331945 SCANS=10406 82.0298 16.0 92.0634 11.0 127.051498 11.0 128.035294 915.0 128.043106 16.0 128.045105 22.0 130.087204 69.0 145.061707 24.0 146.0457 39.0 180.102493 15.0 197.129303 130.0 213.087997 11.0 223.108398 12.0 238.085007 12.0 239.067093 81.0 241.1194 999.0 257.078308 43.0 259.13031 13.0 282.183289 12.0 303.610901 11.0 308.161804 39.0 326.173401 16.0 352.150787 35.0 370.161896 63.0 388.172913 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331946 PEPMASS=535.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 386.1582 Da; putative annotation: 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose; putative formula: C18H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331946 SCANS=10407 55.017601 72.0 55.407299 30.0 57.033298 35.0 58.004501 46.0 59.0126 955.0 69.033203 43.0 69.771004 111.0 71.012604 999.0 72.991798 122.0 73.028198 304.0 83.012398 83.0 85.028297 173.0 87.0075 156.0 89.023201 708.0 93.033096 50.0 96.777 33.0 97.027901 67.0 99.007599 346.0 99.790901 30.0 101.023201 405.0 109.064697 80.0 109.262901 30.0 113.023201 189.0 119.033897 37.0 121.064499 53.0 123.043701 62.0 125.022797 99.0 125.059196 41.0 131.033707 188.0 133.064301 99.0 149.044296 373.0 151.075394 97.0 159.044006 36.0 165.090805 49.0 169.086304 38.0 177.054504 84.0 191.055496 178.0 205.070999 115.0 209.081696 51.0 233.066605 47.0 251.076401 33.0 307.5914 32.0 313.128693 37.0 368.799713 30.0 371.134094 162.0 404.830109 31.0 427.161194 62.0 459.189606 32.0 471.147614 67.0 503.177185 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331947 PEPMASS=261.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 80.0374 Da; putative annotation: N/A; putative formula: C4H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331947 SCANS=10408 59.013302 12.0 79.957298 45.0 96.959999 53.0 109.017097 16.0 109.029404 17.0 113.035599 23.0 126.043404 62.0 135.045105 14.0 137.060806 49.0 148.076797 16.0 152.011398 45.0 153.019302 33.0 175.087601 30.0 181.050598 999.0 200.071899 27.0 217.017395 23.0 217.098099 42.0 243.123001 11.0 244.061203 14.0 261.007385 559.0 261.087494 16.0 261.130005 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331948 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 212.141 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331948 SCANS=10409 57.034199 15.0 59.013599 106.0 69.034203 10.0 71.013702 130.0 72.989304 11.0 72.992996 149.0 73.029099 30.0 75.0047 15.0 75.008598 189.0 83.013496 15.0 85.029503 173.0 87.008698 84.0 89.024399 117.0 92.065002 18.0 95.013496 29.0 99.008698 56.0 101.0243 62.0 103.003601 119.0 112.016098 10.0 113.024399 564.0 113.0326 16.0 115.003502 25.0 116.011398 16.0 117.019096 33.0 129.019302 46.0 129.092102 82.0 131.035004 57.0 133.014603 46.0 145.061707 12.0 149.133408 39.0 157.014297 48.0 163.024796 12.0 167.143494 28.0 175.024704 142.0 193.017593 12.0 193.035294 474.0 229.050705 38.0 229.087402 41.0 229.144302 79.0 269.151794 107.0 279.870087 10.0 337.138214 13.0 361.187103 98.0 387.165588 49.0 405.175903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331949 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 238.1568 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331949 SCANS=10410 56.571899 12.0 56.9384 14.0 57.891899 12.0 59.013599 125.0 71.013802 117.0 72.844597 14.0 72.992996 132.0 73.029297 35.0 75.008598 170.0 83.013901 14.0 83.549301 12.0 85.029503 177.0 87.008499 76.0 89.0243 90.0 92.063698 14.0 95.013702 50.0 99.008797 55.0 101.024399 34.0 103.003799 111.0 107.257599 15.0 112.195503 13.0 113.024498 721.0 113.0326 33.0 115.003502 36.0 117.019302 35.0 129.019302 63.0 129.301193 13.0 131.035095 60.0 133.014404 26.0 136.445099 12.0 157.014496 68.0 167.084793 15.0 175.024506 226.0 175.150406 23.0 193.035507 239.0 193.159698 22.0 211.170303 50.0 237.150208 41.0 255.066101 15.0 255.104294 21.0 255.159698 228.0 259.182312 25.0 272.27301 16.0 273.19809 48.0 284.147491 16.0 291.171814 33.0 395.508911 18.0 413.176514 30.0 431.185486 999.0 431.238892 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331950 PEPMASS=407.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 214.1571 Da; putative annotation: N/A; putative formula: C12H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331950 SCANS=10411 57.034302 17.0 59.013599 175.0 71.013802 83.0 72.992996 110.0 73.029404 15.0 75.004501 17.0 75.008598 151.0 81.413597 11.0 83.013802 13.0 85.029404 113.0 87.008598 64.0 89.0243 54.0 95.014 24.0 97.892197 10.0 99.008698 45.0 101.024399 48.0 103.0037 83.0 111.283401 11.0 113.024399 342.0 114.722298 11.0 115.004303 18.0 117.019501 18.0 122.908699 11.0 129.019196 31.0 131.034698 42.0 133.014404 35.0 157.013901 25.0 163.076797 38.0 169.159195 26.0 171.139099 19.0 175.024399 106.0 193.035294 231.0 193.051605 23.0 209.155701 16.0 213.149307 91.0 225.1492 12.0 231.103195 19.0 231.139496 27.0 231.159805 204.0 345.194489 34.0 347.171387 421.0 389.182709 92.0 407.193298 999.0 407.282715 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331951 PEPMASS=751.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 602.3674 Da; putative annotation: N/A; putative formula: C34H55N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331951 SCANS=10412 58.0047 39.0 59.012501 433.0 71.012497 512.0 72.991898 51.0 85.028198 62.0 87.007401 21.0 87.036003 11.0 87.0438 618.0 89.023102 999.0 101.023201 93.0 101.059601 28.0 113.023201 189.0 119.034103 48.0 129.054794 12.0 131.033905 296.0 149.044601 531.0 253.217194 353.0 295.228485 14.0 319.140198 72.0 555.353699 95.0 573.369812 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331952 PEPMASS=1145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Madurastatin B2 (delta mass: 920.9924 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331952 SCANS=10413 105.053902 26.0 121.0261 16.0 135.044998 29.0 136.039993 71.0 137.0215 147.0 150.054993 320.0 151.063293 65.0 162.0569 999.0 162.999496 31.0 163.059097 80.0 176.035202 18.0 180.064407 76.0 194.045502 340.0 222.0793 30.0 223.478699 18.0 223.846603 12.0 224.057205 927.0 300.053497 22.0 493.114807 29.0 497.175995 16.0 683.253784 20.0 874.004211 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331953 PEPMASS=1351.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(3-((3-Hydroxy-6-methyloctanoyl)oxy)-8-methylnonanoyl)serine (delta mass: 920.9977 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_RE5_01_3175:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331953 SCANS=10414 74.001404 24.0 74.024902 98.0 77.262199 62.0 98.031303 40.0 104.036301 83.0 116.8526 42.0 116.994797 45.0 147.051605 33.0 151.114105 36.0 152.150101 42.0 159.103607 301.0 160.105606 39.0 160.184296 24.0 168.144608 34.0 173.119904 270.0 180.133606 26.0 182.155197 46.0 183.145599 36.0 194.155594 165.0 195.158997 31.0 196.177795 24.0 198.118393 41.0 201.153 36.0 207.396103 26.0 208.137894 73.0 208.171402 169.0 213.888306 23.0 222.150696 22.0 226.147995 229.0 231.769699 26.0 240.163406 363.0 242.1436 109.0 254.184601 40.0 256.155792 999.0 257.162811 93.0 258.161194 48.0 269.884796 33.0 270.172394 760.0 271.168701 35.0 289.184906 22.0 330.2005 74.0 412.26059 29.0 429.763397 22.0 430.285309 890.0 431.27359 104.0 431.312988 85.0 435.09259 25.0 461.271515 34.0 481.001099 34.0 930.818481 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331954 PEPMASS=1151.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 576.3864 Da; putative annotation: N/A; putative formula: C35H52N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_3176:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331954 SCANS=10415 85.030701 13.0 123.119598 12.0 185.118301 238.0 203.129105 999.0 204.132401 71.0 245.141296 43.0 371.244507 67.0 389.253387 144.0 390.260498 18.0 575.380981 253.0 576.384583 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331955 PEPMASS=1117.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Specnuezhenide (delta mass: 432.1161 Da; putative annotation: N/A; putative formula: C22H25O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331955 SCANS=10416 89.024803 94.0 99.010597 25.0 101.024597 401.0 113.0252 124.0 119.038803 246.0 121.0298 270.0 123.0467 37.0 125.025597 40.0 137.061096 26.0 139.003693 43.0 143.035294 26.0 149.025696 65.0 153.018707 171.0 153.056198 24.0 161.0448 73.0 163.039597 44.0 177.054092 37.0 179.056396 195.0 181.050903 98.0 191.036102 57.0 195.069595 35.0 197.080795 34.0 205.050201 22.0 223.061493 606.0 224.066498 43.0 265.072205 22.0 281.1073 34.0 299.113892 649.0 300.121887 36.0 315.083099 21.0 385.117004 84.0 403.125214 176.0 421.151886 379.0 422.154602 61.0 453.140411 691.0 454.1492 90.0 491.157288 28.0 505.176514 32.0 523.182983 999.0 524.183594 169.0 547.171875 26.0 685.234314 935.0 686.232483 240.0 687.234924 26.0 771.235474 46.0 807.263672 37.0 839.263489 94.0 909.308228 45.0 1071.352661 55.0 1072.365723 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331956 PEPMASS=557.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 408.2143 Da; putative annotation: N/A; putative formula: C22H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:11551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331956 SCANS=10417 51.1562 95.0 51.730202 89.0 56.227001 105.0 59.013199 521.0 60.8526 110.0 65.606102 88.0 67.665604 96.0 71.013298 725.0 72.8722 94.0 73.0289 155.0 85.029099 250.0 86.501404 103.0 89.024002 999.0 91.913902 201.0 93.511002 114.0 93.844498 122.0 101.0242 496.0 107.769997 117.0 112.985497 387.0 113.024399 507.0 119.034897 209.0 119.583099 120.0 120.7827 108.0 125.024399 461.0 131.034698 533.0 135.045105 254.0 143.034805 164.0 149.045502 181.0 161.045395 280.0 169.014297 662.0 172.491592 115.0 179.055893 189.0 195.0289 139.0 203.071304 162.0 245.008499 124.0 275.020386 281.0 300.998596 810.0 309.113312 362.0 310.120697 147.0 320.095215 111.0 391.031189 331.0 417.008392 125.0 422.881287 130.0 428.481995 124.0 467.037415 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331957 PEPMASS=453.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 290.136 Da; putative annotation: N/A; putative formula: C13H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:8598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331957 SCANS=10418 58.005402 10.0 59.013199 866.0 60.016499 13.0 71.013298 303.0 72.016701 13.0 72.9925 12.0 73.0289 314.0 73.030998 13.0 74.032204 13.0 83.013397 28.0 85.029099 105.0 87.008301 41.0 87.044701 19.0 89.024002 724.0 90.027397 12.0 91.913101 13.0 101.0242 998.0 102.027496 42.0 103.039803 460.0 104.043198 16.0 113.0243 77.0 115.039902 116.0 119.034798 299.0 125.0242 48.0 127.039803 34.0 131.034805 145.0 133.050598 11.0 143.034805 230.0 144.038101 21.0 145.050507 133.0 161.045502 23.0 163.061005 999.0 164.064407 68.0 169.013901 12.0 179.055893 54.0 205.071503 438.0 206.075195 41.0 261.133789 11.0 265.092499 50.0 407.167297 11.0 407.191803 169.0 408.19519 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331958 PEPMASS=359.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 43.9832 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S2-0803-NEG:scan:3825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331958 SCANS=10419 121.059898 86.0 122.066299 78.0 124.080704 70.0 124.098999 35.0 146.0681 208.0 147.076508 14.0 148.081406 24.0 150.099792 129.0 188.114594 11.0 199.106903 11.0 215.126205 150.0 227.130096 30.0 228.153702 143.0 241.109299 110.0 243.110504 37.0 243.126694 391.0 243.154694 37.0 243.172302 37.0 254.128601 132.0 255.122696 38.0 267.098297 77.0 269.147186 26.0 271.155914 438.0 287.149292 80.0 287.163513 53.0 297.140411 20.0 315.151489 999.0 320.582214 14.0 359.123108 60.0 359.137695 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331959 PEPMASS=391.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 230.1683 Da; putative annotation: N/A; putative formula: C9H22N6O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A3:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331959 SCANS=10420 55.018299 42.0 57.034 42.0 59.013302 453.0 71.013397 885.0 73.029099 364.0 75.008301 17.0 81.034103 11.0 83.013496 113.0 85.029198 398.0 87.008499 39.0 89.0242 306.0 95.013603 60.0 97.029198 33.0 99.008698 150.0 101.0243 999.0 113.024498 526.0 119.035103 100.0 125.0242 26.0 129.019501 25.0 131.034897 16.0 143.035004 68.0 159.029999 143.0 161.0457 550.0 209.154694 108.0 371.207703 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331960 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 46.0569 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:11080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331960 SCANS=10421 59.012699 371.0 61.987301 185.0 71.012901 239.0 86.007698 14.0 89.023399 500.0 91.3507 20.0 98.439598 15.0 101.023499 73.0 113.023399 96.0 117.033501 481.0 119.012299 45.0 119.033501 71.0 125.898399 17.0 156.389008 15.0 161.044296 36.0 165.065704 21.0 169.0504 26.0 169.065308 343.0 178.833206 20.0 179.055496 284.0 180.057404 51.0 181.061096 42.0 181.076004 252.0 181.097198 60.0 195.044998 78.0 196.052399 464.0 197.060104 999.0 198.063202 51.0 208.052399 18.0 210.030899 26.0 224.046997 34.0 225.054794 748.0 225.106293 126.0 225.146896 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331961 PEPMASS=597.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 313.0619 Da; putative annotation: N/A; putative formula: C13H15NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331961 SCANS=10422 63.9617 23.0 64.969498 80.0 71.013199 35.0 72.992599 31.0 73.0289 19.0 75.474602 16.0 77.867897 14.0 85.029099 137.0 95.013 21.0 101.0242 16.0 106.533203 17.0 113.024399 659.0 113.032303 26.0 114.027702 74.0 115.003998 23.0 125.441498 18.0 131.035507 74.0 132.806 17.0 139.994003 22.0 141.001694 291.0 164.075195 61.0 175.025101 358.0 182.752197 19.0 198.059799 296.0 199.062897 36.0 218.110901 17.0 240.107605 36.0 280.678192 24.0 284.096191 999.0 285.099091 297.0 286.095703 29.0 298.076385 75.0 298.11261 101.0 299.116699 21.0 308.347595 18.0 352.083313 62.0 353.085693 22.0 557.036987 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331962 PEPMASS=473.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 324.0399 Da; putative annotation: N/A; putative formula: C14H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331962 SCANS=10423 52.640598 74.0 58.584301 80.0 59.013901 608.0 66.009804 81.0 71.014 999.0 73.029701 302.0 78.959396 85.0 85.029701 165.0 89.024399 411.0 95.014603 92.0 97.0298 278.0 101.024696 725.0 101.716003 85.0 111.397903 82.0 113.024696 391.0 117.551598 99.0 131.035706 239.0 149.046097 271.0 161.045105 416.0 214.915207 180.0 294.704102 95.0 304.818909 219.0 341.061707 109.0 353.060089 126.0 432.692291 84.0 473.080109 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331963 PEPMASS=353.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 174.004 Da; putative annotation: N/A; putative formula: C4H-2N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331963 SCANS=10424 55.018799 108.0 55.317902 75.0 57.0345 110.0 59.014 702.0 69.489304 60.0 70.926697 62.0 71.013901 735.0 72.993103 97.0 73.029602 175.0 78.959099 999.0 80.963303 167.0 83.014099 167.0 85.029602 589.0 87.008797 137.0 89.024696 345.0 89.8834 69.0 95.013802 131.0 97.029297 199.0 101.024597 530.0 111.008499 145.0 113.024399 407.0 119.035103 193.0 131.660904 62.0 143.035294 100.0 156.945908 316.0 158.950699 224.0 161.045502 244.0 174.951096 325.0 176.930405 227.0 176.955307 265.0 179.049698 116.0 221.046204 273.0 304.836304 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331964 PEPMASS=989.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.154 Da; putative annotation: N/A; putative formula: C41H32O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331964 SCANS=10425 69.034698 65.0 71.014 527.0 72.993301 51.0 73.029602 159.0 82.770302 23.0 83.013901 99.0 85.029701 147.0 87.009003 63.0 89.024597 216.0 95.014099 51.0 97.029503 139.0 99.009102 46.0 101.024399 514.0 112.086098 24.0 113.024498 240.0 115.039803 43.0 119.035202 82.0 123.3078 23.0 125.0243 59.0 143.034805 100.0 154.334305 28.0 157.557999 26.0 161.045593 999.0 163.761902 27.0 179.050705 324.0 221.046204 219.0 263.040894 71.0 281.049103 103.0 304.811798 36.0 323.053192 41.0 341.062012 247.0 363.485596 27.0 383.066895 480.0 425.067902 121.0 443.078003 63.0 503.092896 57.0 545.093811 626.0 587.102112 95.0 707.135986 411.0 848.627686 28.0 869.174316 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331965 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 192.0625 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331965 SCANS=10426 50.915699 54.0 51.664799 60.0 55.370998 63.0 56.013699 57.0 56.375702 62.0 58.2174 76.0 59.0131 297.0 59.803299 65.0 60.6255 57.0 66.806503 65.0 66.917801 64.0 69.331596 62.0 69.561302 72.0 71.013199 213.0 83.049797 250.0 89.024101 547.0 91.911697 154.0 91.914398 194.0 99.569801 70.0 101.0242 141.0 109.029503 72.0 121.029503 335.0 123.4786 84.0 123.663902 84.0 131.5569 77.0 132.858505 91.0 147.0448 136.0 179.056198 111.0 179.071198 163.0 193.440903 75.0 197.488693 81.0 205.086594 867.0 230.220306 71.0 250.381104 72.0 254.746902 78.0 270.88089 80.0 300.312103 83.0 301.035614 105.0 327.123688 999.0 328.127289 223.0 465.439789 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331966 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 360.1781 Da; putative annotation: N/A; putative formula: C17H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331966 SCANS=10427 53.214199 22.0 59.0131 355.0 66.927597 21.0 69.034103 23.0 69.985199 22.0 71.013298 473.0 71.015198 28.0 73.028999 42.0 79.253197 26.0 81.034203 40.0 81.2425 22.0 83.241898 21.0 85.029198 63.0 89.024002 999.0 89.930496 21.0 90.332298 21.0 90.435501 21.0 91.779503 22.0 91.912201 44.0 91.914803 61.0 100.250504 21.0 101.0242 191.0 101.362198 25.0 111.302101 23.0 113.0243 158.0 115.969902 24.0 118.966797 26.0 119.035004 24.0 125.0243 225.0 131.035004 271.0 140.4104 23.0 143.034805 32.0 149.045303 349.0 158.240601 23.0 169.014206 62.0 169.123199 984.0 169.134293 30.0 170.126694 112.0 174.971207 24.0 175.0401 41.0 191.056503 80.0 201.4879 26.0 215.186096 28.0 243.6987 24.0 258.216614 25.0 293.087891 198.0 294.091797 29.0 422.927094 23.0 455.579102 26.0 497.121399 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331967 PEPMASS=519.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 340.0948 Da; putative annotation: N/A; putative formula: C19H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331967 SCANS=10428 50.160198 102.0 52.520199 96.0 54.123699 114.0 54.658298 106.0 59.013302 337.0 59.442299 106.0 61.400398 100.0 71.013496 466.0 71.036797 125.0 72.166199 119.0 77.264801 109.0 89.0242 842.0 95.800301 132.0 101.024498 169.0 113.024696 147.0 119.035301 149.0 135.045197 687.0 146.029404 113.0 161.061203 140.0 177.055801 194.0 179.056595 209.0 189.055298 157.0 199.0242 123.0 203.071503 999.0 229.053207 131.0 271.046509 320.0 311.129608 116.0 325.109009 427.0 339.870697 116.0 369.098389 404.0 370.103088 157.0 519.152771 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331968 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 94.0874 Da; putative annotation: N/A; putative formula: C6H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098487_n:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331968 SCANS=10429 51.106998 41.0 57.0331 59.0 59.012299 240.0 64.980103 47.0 68.513603 51.0 71.012398 307.0 72.991798 265.0 72.9953 47.0 73.914299 47.0 75.007301 213.0 78.957603 529.0 83.012604 86.0 85.028 256.0 87.007103 193.0 89.022797 90.0 96.958801 999.0 96.968201 338.0 99.007004 90.0 99.0438 100.0 101.023003 151.0 111.0075 218.0 111.018204 75.0 113.0233 348.0 115.002899 66.0 129.018204 83.0 131.033798 72.0 138.622696 55.0 143.033997 139.0 147.044006 104.0 148.8759 55.0 149.008102 78.0 151.038895 72.0 152.916199 61.0 158.798599 53.0 161.044403 110.0 163.059906 87.0 167.020096 98.0 178.411606 55.0 189.055405 194.0 191.034103 87.0 203.055496 128.0 211.001495 202.0 232.873795 67.0 233.045197 129.0 235.025696 70.0 254.860001 227.0 280.02179 58.0 285.46579 61.0 323.037811 214.0 323.096802 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331969 PEPMASS=365.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 276.1569 Da; putative annotation: N/A; putative formula: C13H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331969 SCANS=10430 54.1395 15.0 58.004601 47.0 59.009499 46.0 59.012501 962.0 66.417603 18.0 71.012398 544.0 72.9916 68.0 73.028 23.0 74.886803 16.0 75.011803 18.0 79.276199 16.0 83.012398 31.0 85.028198 89.0 87.007301 39.0 87.045799 25.0 89.023003 999.0 90.944603 17.0 91.799103 30.0 95.012703 33.0 99.007301 28.0 101.023102 593.0 113.023102 276.0 119.033699 376.0 160.113998 19.0 179.055801 21.0 181.616806 23.0 181.859695 20.0 185.117096 101.0 203.128693 49.0 300.797485 24.0 365.182312 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331970 PEPMASS=397.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331970 SCANS=10431 51.842899 45.0 55.731499 49.0 55.9729 55.0 56.599899 39.0 64.690102 49.0 70.854698 48.0 74.845703 50.0 83.049896 921.0 84.053299 67.0 91.911697 84.0 91.9142 103.0 99.195801 50.0 101.977402 55.0 109.029503 694.0 110.032898 169.0 120.776604 57.0 121.029503 792.0 122.032997 137.0 130.844894 60.0 138.171494 58.0 143.900208 57.0 147.044998 84.0 190.611496 53.0 205.086899 732.0 206.090698 156.0 228.4534 51.0 237.113297 448.0 238.117004 152.0 252.431198 60.0 318.511108 68.0 359.149689 999.0 360.153198 497.0 361.156494 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331971 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 344.1274 Da; putative annotation: N/A; putative formula: C20H16N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098479_n:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331971 SCANS=10432 52.704899 136.0 54.327999 128.0 56.074799 139.0 56.858398 119.0 59.012199 516.0 65.7416 133.0 66.900002 136.0 67.504402 142.0 70.7145 137.0 71.012299 429.0 79.563004 152.0 85.028198 192.0 89.022697 636.0 89.692001 155.0 101.022797 185.0 113.0233 250.0 195.065903 182.0 233.067398 379.0 241.086502 999.0 292.520813 176.0 293.088409 313.0 325.109192 206.0 343.118591 214.0 361.127686 197.0 523.18103 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331972 PEPMASS=562.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 59.7382 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331972 SCANS=10433 53.0756 28.0 59.013699 292.0 61.552799 28.0 71.013901 247.0 71.814201 31.0 73.029602 36.0 75.967003 31.0 84.025597 30.0 84.293198 31.0 86.986397 40.0 87.009003 141.0 89.024597 611.0 101.024597 350.0 109.861397 32.0 112.985802 999.0 113.024597 199.0 119.035202 144.0 127.001701 40.0 131.0354 58.0 133.383804 28.0 135.858002 33.0 136.229507 38.0 143.035095 78.0 154.974197 241.0 155.032898 48.0 161.045807 194.0 179.056396 685.0 180.839798 33.0 180.9729 81.0 221.067093 315.0 222.470093 30.0 222.9617 333.0 248.960205 57.0 270.812286 31.0 290.948914 245.0 323.09671 39.0 341.109192 35.0 342.7789 33.0 366.21579 35.0 400.623413 34.0 422.893585 32.0 503.161804 447.0 556.661804 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331973 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sacubitrilat (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF106_NEG:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331973 SCANS=10434 61.987801 68.0 85.0289 11.0 98.024101 602.0 99.008202 230.0 113.023903 21.0 114.055397 41.0 116.0345 37.0 167.085693 207.0 173.474304 10.0 221.132797 29.0 264.138794 29.0 265.122314 239.0 282.148712 247.0 364.1539 129.0 382.164307 999.0 445.242706 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331974 PEPMASS=548.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 45.3313 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331974 SCANS=10435 50.245701 55.0 54.6488 53.0 55.024101 63.0 55.868801 53.0 59.013802 332.0 60.274799 57.0 61.921001 51.0 64.937302 49.0 71.013901 376.0 73.620399 60.0 79.568802 60.0 86.051003 62.0 87.008797 147.0 89.024597 846.0 89.027397 94.0 101.024498 399.0 104.7117 61.0 106.911003 67.0 108.355202 61.0 111.494301 71.0 112.985802 999.0 113.024597 269.0 119.035301 72.0 127.001701 161.0 129.979599 67.0 143.035202 111.0 161.045807 166.0 179.056396 782.0 180.973206 90.0 185.070602 65.0 192.576401 74.0 195.524399 64.0 215.025208 532.0 221.067307 339.0 248.961502 101.0 281.418701 68.0 304.123596 160.0 503.162811 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331975 PEPMASS=459.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 230.0562 Da; putative annotation: N/A; putative formula: C2H6N12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331975 SCANS=10436 78.9589 60.0 96.969299 90.0 138.980698 77.0 211.002396 448.0 229.013794 999.0 308.977386 10.0 361.058502 38.0 459.033386 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331976 PEPMASS=587.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 294.1788 Da; putative annotation: N/A; putative formula: C12H26N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331976 SCANS=10437 50.226501 12.0 54.014999 12.0 54.257198 15.0 63.401798 15.0 71.012802 60.0 79.107597 13.0 86.542702 18.0 92.217697 32.0 92.2229 16.0 107.171501 14.0 127.074097 17.0 143.418106 14.0 207.136795 42.0 220.144501 125.0 221.152802 524.0 235.132797 33.0 236.103394 999.0 293.173615 256.0 298.081207 16.0 492.031097 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331977 PEPMASS=1329.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1168.3836 Da; putative annotation: N/A; putative formula: C79H60O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B2:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331977 SCANS=10438 71.014099 454.0 73.0298 359.0 83.014297 188.0 85.0299 330.0 87.009399 421.0 89.024803 543.0 97.030296 326.0 97.963898 149.0 99.045998 182.0 100.040703 172.0 101.025002 692.0 113.025299 999.0 119.0354 266.0 125.025398 253.0 129.019806 187.0 142.498199 178.0 143.035995 295.0 161.046707 757.0 179.057495 351.0 221.066895 228.0 263.076996 154.0 287.088104 160.0 323.100311 178.0 349.84201 147.0 383.119995 156.0 506.131989 177.0 545.173523 234.0 707.226013 238.0 772.87323 164.0 943.826294 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331978 PEPMASS=527.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.1278 Da; putative annotation: N/A; putative formula: C17H24N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC30:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331978 SCANS=10439 59.012299 119.0 70.850502 63.0 71.012001 80.0 72.991402 64.0 76.343002 63.0 85.028 252.0 92.926903 112.0 94.9235 246.0 95.012398 102.0 97.916298 61.0 99.007401 110.0 107.904198 50.0 110.641403 55.0 113.023003 622.0 150.693207 59.0 175.024002 250.0 275.166199 62.0 298.072693 93.0 319.152496 92.0 345.074799 489.0 351.182098 107.0 368.223389 67.0 527.078186 145.0 527.210205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331979 PEPMASS=511.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.0573 Da; putative annotation: N/A; putative formula: C11H12N8OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331979 SCANS=10440 57.0331 26.0 59.012402 162.0 71.012398 65.0 72.991402 16.0 73.028099 17.0 75.007103 54.0 78.957703 34.0 85.027901 299.0 87.007103 21.0 89.022598 20.0 95.012199 116.0 97.358002 11.0 99.007103 100.0 101.000702 19.0 101.022697 14.0 103.002098 68.0 113.022697 862.0 115.0019 27.0 117.0177 46.0 129.017807 31.0 141.015198 128.0 157.012604 23.0 175.022995 321.0 183.003204 45.0 183.025803 12.0 224.854004 10.0 253.048996 999.0 254.052094 36.0 265.006805 44.0 265.115112 23.0 347.010406 13.0 429.079987 136.0 466.893494 10.0 467.194305 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331980 PEPMASS=349.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 167.9525 Da; putative annotation: N/A; putative formula: C7H4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B9_618:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331980 SCANS=10441 59.013 310.0 61.698299 80.0 70.732803 87.0 71.013 93.0 89.024002 133.0 101.0242 143.0 156.302597 117.0 181.071396 999.0 253.014694 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331981 PEPMASS=951.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 476.24 Da; putative annotation: N/A; putative formula: C20H37N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331981 SCANS=10442 110.0242 112.0 159.114899 15.0 169.097794 68.0 193.098099 33.0 211.107498 12.0 229.119995 257.0 230.119598 11.0 253.119797 591.0 254.125397 25.0 255.094894 26.0 379.201294 13.0 415.220093 121.0 416.225311 22.0 439.220795 267.0 440.226593 50.0 457.228912 16.0 475.241394 999.0 476.244293 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331982 PEPMASS=715.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1,5-dimethyl-4-hexen-1-yl)-7-(3-methyl-2-buten-1-yl)- (delta mass: 358.2147 Da; putative annotation: N/A; putative formula: C22H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_GA11_01_3302:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331982 SCANS=10443 132.059204 10.0 139.112198 16.0 164.049393 17.0 175.115601 30.0 187.1147 71.0 240.154007 12.0 272.142792 11.0 295.207092 100.0 313.218689 112.0 357.208588 999.0 358.213989 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331983 PEPMASS=977.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 478.1041 Da; putative annotation: N/A; putative formula: C23H19N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331983 SCANS=10444 106.895599 33.0 201.017899 40.0 211.024902 83.0 238.033203 74.0 256.036987 60.0 289.955688 35.0 290.03241 24.0 291.032013 306.0 291.271393 33.0 292.036713 351.0 292.608307 77.0 293.056 39.0 295.022491 95.0 296.027313 65.0 298.015686 40.0 307.027405 68.0 319.024811 471.0 320.038788 29.0 336.029114 497.0 337.036804 468.0 338.034302 29.0 477.097107 46.0 498.932495 29.0 499.089813 999.0 499.1586 14.0 500.096893 247.0 500.270691 45.0 665.193726 30.0 752.260376 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331984 PEPMASS=582.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 407.1425 Da; putative annotation: N/A; putative formula: C29H17N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331984 SCANS=10445 56.748299 31.0 59.0135 51.0 74.068298 38.0 79.810898 41.0 85.029404 156.0 91.4198 38.0 94.029701 137.0 99.008499 50.0 103.003601 83.0 109.723701 40.0 113.024399 844.0 131.271103 42.0 157.014801 53.0 161.045395 65.0 175.024597 439.0 197.2332 36.0 218.093399 39.0 270.062012 999.0 300.039703 86.0 457.287201 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331985 PEPMASS=226.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 62.9853 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:8806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331985 SCANS=10446 58.004902 28.0 59.012699 999.0 60.015999 434.0 60.0172 24.0 61.987301 292.0 65.997299 13.0 71.012703 502.0 72.016098 353.0 72.991997 116.0 84.008102 44.0 85.028397 35.0 86.0317 53.0 87.0075 39.0 87.924202 18.0 88.011002 12.0 88.986801 41.0 89.023201 620.0 89.247002 12.0 90.026703 418.0 92.9188 27.0 96.008102 20.0 96.016197 40.0 98.023499 15.0 100.002998 28.0 101.0233 122.0 102.026802 155.0 103.780502 12.0 109.569801 16.0 112.309303 12.0 113.023102 66.0 114.018402 29.0 114.026703 204.0 119.033997 124.0 120.0373 152.0 122.893204 27.0 125.731003 13.0 126.026703 12.0 132.037506 14.0 136.908798 14.0 141.911301 37.0 144.036896 27.0 153.473801 12.0 162.047699 29.0 169.992798 13.0 179.054504 16.0 180.058502 114.0 199.061798 12.0 209.319107 12.0 220.432205 18.0 225.925598 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331986 PEPMASS=925.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 584.2687 Da; putative annotation: N/A; putative formula: C39H32N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331986 SCANS=10447 65.533798 41.0 71.012703 62.0 73.701797 36.0 81.469803 35.0 83.012802 93.0 84.4338 34.0 87.007698 83.0 89.023598 85.0 99.089996 42.0 99.093399 40.0 101.023399 58.0 113.023399 145.0 114.670502 37.0 115.075401 277.0 115.222 39.0 119.033897 64.0 121.111397 34.0 127.4291 44.0 148.462296 39.0 154.154404 46.0 160.5215 40.0 161.0448 81.0 179.055298 84.0 216.489197 43.0 260.136688 37.0 273.261108 37.0 285.551208 45.0 301.343689 38.0 323.096985 377.0 341.108093 999.0 357.816711 40.0 370.754211 39.0 439.181396 435.0 450.047699 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331987 PEPMASS=561.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.2459 Da; putative annotation: N/A; putative formula: C21H36O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:7587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331987 SCANS=10448 50.975498 22.0 51.837502 23.0 55.7742 28.0 59.012798 218.0 61.949402 30.0 70.108902 26.0 70.5214 26.0 71.012703 747.0 71.014801 47.0 73.028397 214.0 78.2715 24.0 78.958099 45.0 83.012703 63.0 85.028297 185.0 89.0233 250.0 95.012901 27.0 96.968903 30.0 97.6866 31.0 99.007599 127.0 100.495399 33.0 101.023399 616.0 113.0233 452.0 113.658798 25.0 116.927399 958.0 119.033897 65.0 125.0233 57.0 129.018494 27.0 131.033997 52.0 140.298996 27.0 143.033997 82.0 149.044693 42.0 151.702606 25.0 159.029205 164.0 161.044601 999.0 191.056305 33.0 215.717804 58.0 215.732193 55.0 222.031494 27.0 223.434006 28.0 225.607803 27.0 231.764404 26.0 241.011505 167.0 303.506195 49.0 370.60611 29.0 383.243713 719.0 470.3255 27.0 515.285889 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331988 PEPMASS=335.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 142.009 Da; putative annotation: N/A; putative formula: C6H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331988 SCANS=10449 59.013599 136.0 71.013901 123.0 72.992996 204.0 74.833603 16.0 75.008499 61.0 77.929199 17.0 85.029503 168.0 86.990997 43.0 87.008499 104.0 89.006302 21.0 89.0243 89.0 92.064201 22.0 95.013397 59.0 99.008598 81.0 101.0242 58.0 103.0037 141.0 103.021896 43.0 113.024399 634.0 117.019302 53.0 125.024498 91.0 129.019394 43.0 131.017303 209.0 131.034698 87.0 133.014297 62.0 133.786407 19.0 141.001495 68.0 152.460098 19.0 154.988998 21.0 157.014496 44.0 159.0121 999.0 175.024704 147.0 193.035294 634.0 247.027603 30.0 264.12561 21.0 267.095886 30.0 271.849091 19.0 301.056396 133.0 317.033203 50.0 332.686188 19.0 335.044586 680.0 335.13269 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331989 PEPMASS=745.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 392.2028 Da; putative annotation: N/A; putative formula: C23H36O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC26:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331989 SCANS=10450 57.615002 21.0 59.012299 27.0 59.840599 21.0 65.7061 24.0 71.012299 61.0 75.007103 42.0 82.020203 23.0 83.800003 21.0 85.027901 123.0 91.906998 32.0 95.011902 40.0 95.468201 25.0 99.007401 49.0 103.0019 32.0 113.023102 400.0 115.919296 37.0 154.229706 28.0 158.973999 35.0 175.023697 99.0 177.127808 555.0 178.131195 31.0 253.273804 27.0 353.160889 999.0 354.165497 119.0 393.214294 27.0 647.360474 30.0 745.283203 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331990 PEPMASS=390.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 197.0778 Da; putative annotation: N/A; putative formula: C4H7N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:4165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331990 SCANS=10451 50.6609 22.0 59.2463 20.0 59.326599 21.0 59.515301 24.0 65.7024 24.0 71.013199 55.0 72.992599 175.0 73.0289 37.0 74.384598 24.0 81.325302 23.0 85.0289 139.0 87.863098 20.0 88.803802 22.0 89.023804 51.0 89.955299 21.0 91.985497 23.0 93.273903 21.0 94.194504 21.0 95.013298 33.0 101.023697 85.0 103.002998 59.0 107.634201 21.0 113.023804 403.0 115.203003 22.0 117.056503 23.0 131.034103 74.0 131.081802 29.0 150.045807 25.0 157.013397 43.0 163.023697 36.0 173.125305 22.0 175.023697 39.0 193.0345 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331991 PEPMASS=467.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 286.0605 Da; putative annotation: N/A; putative formula: C12H15O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331991 SCANS=10452 58.005299 66.0 59.013302 267.0 69.033997 29.0 71.013397 421.0 72.992599 100.0 73.029099 141.0 85.029198 183.0 87.008598 133.0 87.044701 33.0 89.0242 147.0 95.013603 58.0 96.960297 31.0 101.024399 467.0 103.0401 162.0 107.013901 69.0 108.021797 436.0 109.029404 83.0 111.008797 34.0 113.0242 55.0 115.039597 28.0 117.034203 40.0 119.035103 46.0 121.029503 30.0 123.008698 187.0 125.024498 383.0 131.034805 86.0 139.003799 65.0 140.011597 43.0 143.035202 86.0 145.029694 105.0 145.050507 66.0 151.003601 63.0 152.011597 434.0 153.019501 81.0 161.0242 43.0 163.040207 35.0 163.061295 990.0 169.014297 325.0 177.019394 32.0 189.019302 35.0 193.985504 42.0 205.071304 118.0 265.092407 198.0 313.055603 33.0 315.072601 59.0 325.11441 152.0 423.092896 124.0 431.156403 356.0 467.083008 999.0 467.1521 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331992 PEPMASS=389.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00117 Harman (delta mass: 208.0684 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331992 SCANS=10453 71.013496 19.0 77.589203 17.0 100.2285 15.0 150.068405 47.0 151.076004 82.0 153.020401 21.0 161.045395 35.0 162.067902 51.0 163.076004 97.0 166.063904 29.0 173.538605 261.0 180.078903 462.0 181.086594 999.0 182.090195 40.0 223.096893 30.0 264.298187 20.0 301.134705 17.0 305.064514 32.0 343.140594 162.0 389.144989 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331993 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331993 SCANS=10454 149.023407 101.0 164.046906 392.0 165.0504 18.0 173.538101 82.0 173.555893 12.0 179.070404 200.0 180.0737 11.0 193.014008 10.0 208.036606 154.0 223.060104 999.0 223.081299 14.0 224.063507 75.0 265.071014 10.0 385.112915 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331994 PEPMASS=223.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 43.9638 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run853:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331994 SCANS=10455 59.013699 326.0 71.013802 228.0 74.998001 11.0 85.029503 24.0 87.008904 21.0 89.003197 16.0 89.024399 601.0 101.024498 132.0 106.006104 13.0 113.024498 152.0 119.031197 11.0 119.035103 173.0 121.029602 162.0 123.004799 14.0 123.008904 183.0 126.487198 13.0 129.972305 11.0 131.035095 53.0 134.315201 16.0 137.019302 27.0 138.032303 309.0 138.650101 16.0 143.035095 82.0 149.045593 30.0 151.003799 76.0 153.055801 999.0 161.045593 105.0 166.027405 51.0 173.501694 36.0 179.056198 692.0 181.008194 27.0 202.078796 536.0 202.095993 89.0 202.100693 71.0 202.113403 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331995 PEPMASS=471.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 278.0722 Da; putative annotation: N/A; putative formula: C15H11N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:5571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331995 SCANS=10456 71.013298 68.0 115.003601 57.0 129.055801 49.0 134.037292 95.0 149.060806 109.0 178.0271 104.0 193.0504 999.0 355.103394 339.0 453.102203 27.0 471.114014 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331996 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 168.1723 Da; putative annotation: N/A; putative formula: C9H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS9914:Pool_neg_Met_1:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331996 SCANS=10457 78.958 88.0 78.958397 142.0 78.958801 168.0 78.959099 120.0 78.959503 64.0 110.983597 72.0 110.984299 121.0 110.984901 159.0 110.985497 125.0 110.986099 73.0 141.091507 48.0 141.092407 40.0 167.042999 47.0 167.044098 170.0 167.045303 473.0 167.046402 794.0 167.047607 999.0 167.048798 764.0 167.049896 447.0 167.051102 151.0 185.078796 55.0 185.080093 95.0 185.081497 123.0 185.082794 96.0 185.084198 56.0 291.229614 41.0 291.2323 57.0 291.234894 48.0 335.187408 39.0 335.217102 39.0 335.220398 64.0 335.223694 72.0 335.226898 49.0 353.153992 47.0 353.157501 83.0 353.161102 97.0 353.164703 73.0 353.168213 39.0 353.189606 83.0 353.193115 147.0 353.196686 177.0 353.200287 141.0 353.203796 77.0 353.221588 68.0 353.225189 215.0 353.22879 377.0 353.2323 512.0 353.235901 430.0 353.239502 261.0 353.243011 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331997 PEPMASS=425.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 213.1009 Da; putative annotation: N/A; putative formula: C11H19NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:stdmix_all_off_neg_ph2:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331997 SCANS=10458 82.028503 26.0 103.918999 10.0 106.064903 13.0 150.091507 18.0 168.102203 182.0 194.081696 63.0 212.092499 999.0 267.019714 11.0 357.0159 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331998 PEPMASS=1007.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 846.4613 Da; putative annotation: N/A; putative formula: C42H70O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-ACR24b:scan:7068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331998 SCANS=10459 71.012199 431.0 72.991501 58.0 73.027901 93.0 75.007103 16.0 83.0121 45.0 85.027802 159.0 87.007202 49.0 87.043404 57.0 89.022697 236.0 95.012001 54.0 96.958397 20.0 97.027901 12.0 99.007301 77.0 101.022797 472.0 101.029602 15.0 101.059196 114.0 111.007301 21.0 112.014603 17.0 113.014702 14.0 113.022797 391.0 119.033501 107.0 119.880203 10.0 125.022903 50.0 129.018799 13.0 131.033493 18.0 133.013 20.0 143.033493 65.0 149.044098 15.0 154.994598 35.0 156.947403 11.0 159.028503 34.0 161.044098 249.0 179.054901 60.0 185.153702 13.0 193.034195 36.0 255.196106 88.0 271.005798 17.0 297.207703 80.0 351.216614 23.0 381.2276 23.0 399.238495 804.0 417.249207 999.0 459.26001 166.0 845.358093 132.0 901.349976 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017331999 PEPMASS=433.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 92.007 Da; putative annotation: N/A; putative formula: CH6N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B1_Hilic_neg:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017331999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017331999 SCANS=10460 61.9902 636.0 71.005501 50.0 71.015602 403.0 85.033897 166.0 89.025002 678.0 91.003403 999.0 101.020203 361.0 113.021004 382.0 119.038101 326.0 166.047195 308.0 166.063507 386.0 167.059204 77.0 199.069901 169.0 396.802887 536.0 414.805389 366.0 414.824097 305.0 414.838989 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332000 PEPMASS=222.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 40.9876 Da; putative annotation: N/A; putative formula: CH-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048152TP24_3Philic_P3A9_01_14250:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332000 SCANS=10461 25.5107 92.0 36.9669 171.0 41.002399 72.0 41.997898 453.0 42.201302 24.0 43.0909 32.0 48.331501 39.0 57.034 155.0 59.013599 180.0 59.243999 37.0 65.014397 142.0 68.013702 39.0 71.013802 107.0 79.957802 39.0 88.011902 76.0 89.024803 164.0 89.251404 28.0 89.366302 23.0 96.962898 59.0 101.251503 35.0 103.127403 43.0 104.037598 35.0 109.028099 60.0 113.025902 45.0 114.009399 61.0 115.039902 155.0 116.932198 35.0 118.990601 84.0 119.034302 172.0 119.6119 24.0 121.049301 36.0 124.009003 45.0 131.052704 36.0 138.931702 67.0 151.016403 75.0 155.027695 23.0 155.9487 45.0 168.861298 62.0 174.955307 39.0 181.071304 999.0 181.216797 27.0 181.436005 22.0 181.535995 40.0 194.011307 84.0 194.0448 51.0 205.072693 67.0 220.850494 30.0 221.149902 57.0 221.844696 44.0 222.077103 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332001 PEPMASS=270.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 121.065 Da; putative annotation: N/A; putative formula: C6H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:12739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332001 SCANS=10462 43.684898 141.0 58.3573 146.0 59.014099 999.0 71.014099 444.0 73.029503 342.0 85.029701 238.0 89.024498 752.0 101.024696 325.0 113.024498 274.0 115.040901 240.0 149.046494 238.0 253.093796 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332002 PEPMASS=623.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 46.0042 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332002 SCANS=10463 59.012501 58.0 61.9869 51.0 64.130402 20.0 74.500801 12.0 86.931602 12.0 97.915199 14.0 106.999901 14.0 117.033203 63.0 127.618401 13.0 131.012695 14.0 146.964905 51.0 173.023499 37.0 175.002899 59.0 236.282806 17.0 281.045502 16.0 283.060699 78.0 293.045898 999.0 293.079803 32.0 293.095215 19.0 294.049194 158.0 295.061798 19.0 311.05661 121.0 312.060089 18.0 323.058014 22.0 413.088013 220.0 414.090607 55.0 577.156982 359.0 578.162476 112.0 616.177673 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332003 PEPMASS=651.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 324.0834 Da; putative annotation: N/A; putative formula: C20H12N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:10197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332003 SCANS=10464 62.870399 43.0 64.355698 49.0 76.976997 43.0 77.542297 50.0 78.220398 45.0 83.049797 127.0 85.444298 51.0 85.996101 43.0 87.8022 44.0 91.912903 78.0 91.915298 65.0 92.280899 54.0 93.225998 48.0 95.1996 43.0 98.442596 64.0 109.029404 129.0 121.029404 158.0 125.0243 90.0 128.357101 54.0 131.706406 56.0 134.037506 67.0 135.044998 405.0 135.372894 54.0 137.024307 57.0 149.060501 53.0 155.817093 45.0 156.700195 57.0 160.016296 67.0 161.024094 328.0 163.039902 60.0 169.014206 195.0 175.0401 114.0 175.2733 52.0 177.055801 193.0 179.035202 155.0 185.427795 55.0 188.2892 55.0 193.050598 126.0 203.034897 460.0 203.071198 999.0 204.038498 52.0 204.074799 167.0 205.086502 487.0 217.086594 63.0 229.694 53.0 325.107605 377.0 326.111389 56.0 327.123688 656.0 484.070892 54.0 508.574493 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332004 PEPMASS=259.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332004 SCANS=10465 82.017601 177.0 83.0252 25.0 87.027802 162.0 97.041 25.0 102.949097 28.0 131.017899 270.0 137.072693 823.0 146.939194 20.0 173.474106 15.0 181.062805 76.0 215.050903 999.0 220.846298 12.0 222.843994 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332005 PEPMASS=281.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 99.9502 Da; putative annotation: N/A; putative formula: H-2N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332005 SCANS=10466 59.013302 278.0 60.9865 86.0 61.508301 29.0 64.240196 31.0 71.013298 200.0 73.028999 41.0 82.457199 32.0 86.7612 33.0 89.024101 116.0 91.146202 38.0 91.734001 34.0 96.870598 34.0 96.9757 50.0 99.008598 52.0 101.0242 127.0 108.310303 32.0 117.417397 41.0 125.996902 39.0 126.468597 31.0 127.440903 32.0 128.294205 36.0 129.090698 33.0 145.934296 36.0 149.2547 38.0 165.415695 36.0 169.357605 37.0 181.071701 999.0 202.926102 57.0 203.053802 199.0 261.014801 326.0 281.248901 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332006 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 248.1044 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332006 SCANS=10467 58.005199 107.0 59.013199 575.0 69.033997 34.0 71.013397 999.0 72.992599 186.0 73.029099 263.0 85.029198 298.0 86.0009 42.0 87.0084 287.0 87.044899 42.0 89.0242 417.0 97.029404 37.0 101.024399 837.0 103.040199 346.0 108.707298 33.0 113.024101 36.0 119.034897 206.0 131.035294 161.0 143.034897 177.0 145.050507 94.0 148.445206 38.0 163.061203 967.0 205.071701 507.0 265.092499 52.0 377.911987 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332007 PEPMASS=751.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 410.0985 Da; putative annotation: N/A; putative formula: C19H18N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332007 SCANS=10468 71.014702 47.0 84.990303 31.0 89.023903 67.0 89.485603 19.0 89.8871 13.0 101.026703 32.0 112.9841 13.0 113.025703 36.0 119.034599 103.0 143.031998 31.0 161.819901 18.0 166.995697 18.0 179.057495 84.0 216.269196 12.0 224.023102 14.0 248.951904 18.0 248.971298 15.0 340.9841 13.0 341.058899 11.0 341.108093 466.0 341.196411 13.0 341.259491 17.0 341.288788 15.0 341.926208 14.0 342.067413 19.0 342.11441 118.0 342.326202 12.0 343.117889 15.0 343.905396 15.0 363.089294 62.0 399.083405 16.0 408.737793 24.0 409.096191 999.0 409.249207 14.0 409.484802 25.0 409.825714 18.0 409.89151 12.0 409.916595 19.0 409.980194 14.0 410.099609 72.0 410.740906 16.0 411.106598 12.0 411.541595 18.0 412.337708 17.0 415.145691 12.0 705.011475 12.0 705.210999 35.0 705.329712 12.0 705.608215 13.0 706.221802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332008 PEPMASS=321.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 101.0452 Da; putative annotation: N/A; putative formula: H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332008 SCANS=10469 55.017399 25.0 58.028301 14.0 59.0042 18.0 59.012402 945.0 71.012299 125.0 72.991699 54.0 78.957497 46.0 80.915298 25.0 83.012199 54.0 89.022797 345.0 96.967796 19.0 100.038696 999.0 101.022697 617.0 102.0541 12.0 110.983498 83.0 113.022697 11.0 119.033203 391.0 124.005402 22.0 124.9897 34.0 128.033096 20.0 142.048996 64.0 145.060303 33.0 146.044006 81.0 160.059799 94.0 175.022095 11.0 202.070007 11.0 220.080795 19.0 221.410294 15.0 321.128387 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332009 PEPMASS=563.713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 222.6042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D177_NEG:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332009 SCANS=10470 63.584202 108.0 73.0289 353.0 83.013298 127.0 88.822899 99.0 89.023903 206.0 97.028801 333.0 101.024002 625.0 106.811501 110.0 113.023697 142.0 119.033997 155.0 119.675797 122.0 137.373199 130.0 143.034195 168.0 161.045105 999.0 179.055405 349.0 197.651703 112.0 221.066803 522.0 271.546112 129.0 341.106995 234.0 383.117706 380.0 496.418701 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332010 PEPMASS=817.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 492.3312 Da; putative annotation: N/A; putative formula: C26H44N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:9_Schmitt_Kopplin_A_Neg_MS2_1_28_07_2021:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332010 SCANS=10471 183.010803 43.0 255.229706 11.0 285.208191 11.0 325.121307 11.0 325.14151 12.0 325.158112 19.0 325.165497 33.0 325.183899 999.0 325.204102 74.0 325.207794 20.0 325.213287 14.0 325.218811 14.0 325.226196 12.0 325.231689 13.0 325.235413 31.0 325.273987 11.0 326.180115 11.0 326.189301 11.0 326.191193 11.0 483.275604 11.0 817.378174 11.0 817.474426 11.0 817.477417 11.0 817.497803 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332011 PEPMASS=813.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.4094 Da; putative annotation: N/A; putative formula: C37H54N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332011 SCANS=10472 58.0051 23.0 59.012798 891.0 71.012802 713.0 73.028397 185.0 83.012802 110.0 85.028503 243.0 85.273499 23.0 87.007797 84.0 89.023399 836.0 95.0131 53.0 97.028397 71.0 99.007896 55.0 101.023399 999.0 113.023399 476.0 119.033897 209.0 125.023499 30.0 131.033997 63.0 132.933701 24.0 133.524506 25.0 143.034607 168.0 150.549194 26.0 161.044998 345.0 179.055405 208.0 220.363602 58.0 220.389999 76.0 221.066605 44.0 308.287506 30.0 366.347595 24.0 444.734497 25.0 767.459229 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332012 PEPMASS=959.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 780.3415 Da; putative annotation: N/A; putative formula: C50H55O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332012 SCANS=10473 51.333401 71.0 52.687401 65.0 59.012901 999.0 60.4856 80.0 62.596001 78.0 71.0131 648.0 73.028702 133.0 80.510902 89.0 85.0289 196.0 89.023903 561.0 101.023903 522.0 106.859497 84.0 113.024696 314.0 117.868896 85.0 119.034798 251.0 125.024696 127.0 161.045898 107.0 179.056107 240.0 181.743103 108.0 221.066895 314.0 320.486694 92.0 763.64978 128.0 834.390503 119.0 939.391724 931.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332013 PEPMASS=742.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 563.3303 Da; putative annotation: N/A; putative formula: C32H55NO-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332013 SCANS=10474 59.012798 735.0 61.596699 158.0 63.726101 173.0 70.884903 221.0 71.012901 610.0 89.023697 333.0 101.024101 591.0 113.0243 328.0 135.315796 230.0 145.547104 233.0 179.056198 314.0 221.647705 221.0 363.36911 251.0 465.397797 255.0 537.331116 294.0 699.379822 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332014 PEPMASS=561.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 382.2386 Da; putative annotation: N/A; putative formula: C20H35N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332014 SCANS=10475 53.949699 58.0 59.014099 999.0 71.014198 681.0 73.029701 287.0 83.014099 96.0 85.029999 213.0 89.024803 613.0 95.014702 74.0 99.009399 85.0 101.024597 508.0 109.963303 64.0 112.986099 66.0 113.025002 421.0 116.929199 132.0 119.035797 210.0 121.931396 57.0 122.2882 63.0 143.035995 68.0 149.046204 425.0 161.046295 287.0 161.134796 71.0 179.055801 59.0 180.612198 61.0 205.1241 120.0 249.112198 64.0 258.957397 110.0 285.041412 203.0 291.798889 67.0 295.061798 122.0 340.974091 86.0 366.959686 66.0 396.084991 84.0 397.086487 273.0 399.240692 124.0 412.478607 63.0 441.113007 58.0 447.095306 259.0 475.153992 83.0 501.308685 72.0 525.111084 66.0 529.143921 86.0 542.990723 104.0 561.15741 305.0 561.29248 744.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332015 PEPMASS=455.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 306.1682 Da; putative annotation: N/A; putative formula: C17H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-SA3-CC:scan:6564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332015 SCANS=10476 55.551701 99.0 59.012299 291.0 63.889702 90.0 66.488403 110.0 71.012199 541.0 83.012604 162.0 89.022903 449.0 90.153702 127.0 92.108704 262.0 96.958504 344.0 98.557602 128.0 101.023102 381.0 105.425201 147.0 109.872101 120.0 111.007103 127.0 113.023003 216.0 119.033203 140.0 131.033997 384.0 149.043106 126.0 229.681305 139.0 239.3862 137.0 277.167603 635.0 309.061615 146.0 375.201294 247.0 409.209198 772.0 455.158691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332016 PEPMASS=491.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 322.1017 Da; putative annotation: N/A; putative formula: C12H22N2O4S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8435:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332016 SCANS=10477 124.014397 192.0 137.028 104.0 151.038193 893.0 161.040207 113.0 177.865906 35.0 179.051498 127.0 191.054993 197.0 223.134598 102.0 281.068604 155.0 313.089111 85.0 323.094513 79.0 444.106506 75.0 445.129791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332017 PEPMASS=353.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332017 SCANS=10478 53.229198 49.0 59.012299 70.0 68.737099 47.0 69.287003 48.0 70.707703 126.0 77.113297 44.0 77.629501 50.0 79.955902 113.0 83.0121 51.0 93.033096 64.0 95.049103 64.0 96.779602 49.0 97.027802 52.0 99.007301 86.0 111.007103 95.0 137.809601 49.0 162.365601 53.0 163.037796 50.0 179.033997 51.0 191.033203 131.0 191.069397 60.0 203.033997 159.0 205.048996 454.0 233.0448 357.0 245.045105 309.0 255.319305 43.0 263.055511 999.0 267.181396 51.0 353.084503 252.0 353.125488 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332018 PEPMASS=967.868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 82.3181 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D1_A_02:scan:3246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332018 SCANS=10479 152.883301 15.0 152.995605 41.0 154.880295 11.0 165.040604 167.0 166.040207 20.0 167.037506 18.0 208.845093 11.0 221.154404 22.0 223.000793 26.0 223.028198 133.0 224.026901 22.0 225.024902 27.0 239.059296 17.0 241.011597 149.0 277.180389 14.0 283.263885 157.0 297.037598 22.0 297.046814 19.0 303.232605 168.0 303.579498 14.0 315.048309 11.0 419.2565 107.0 437.253815 22.0 439.225708 11.0 581.309326 123.0 599.319519 29.0 601.277588 25.0 655.421326 81.0 709.431213 22.0 714.054626 13.0 716.052917 17.0 788.074524 11.0 885.548889 999.0 909.548523 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332019 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098349_n:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332019 SCANS=10480 55.368999 68.0 59.012501 407.0 71.012299 248.0 72.991699 71.0 85.028099 125.0 87.508301 70.0 89.023003 282.0 96.958504 163.0 99.043404 78.0 101.022697 105.0 118.177803 80.0 150.201904 77.0 175.096802 139.0 204.695007 96.0 265.070007 94.0 278.358307 90.0 280.096191 239.0 295.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332020 PEPMASS=237.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332020 SCANS=10481 50.623901 61.0 59.0131 156.0 62.886799 68.0 64.006401 65.0 70.065399 62.0 71.013199 182.0 71.850403 73.0 72.735901 73.0 75.008202 999.0 75.265701 65.0 81.859001 69.0 87.008301 111.0 89.024002 224.0 91.104599 81.0 101.024399 111.0 101.7668 73.0 101.780403 71.0 103.003403 71.0 108.194397 64.0 110.394402 86.0 111.008698 110.0 113.0243 172.0 125.024399 131.0 126.236702 80.0 126.546997 76.0 127.040001 129.0 129.018997 75.0 131.735901 71.0 133.014404 77.0 136.985794 93.0 138.948807 82.0 149.369598 77.0 151.007004 86.0 154.996307 82.0 171.029495 119.0 187.225601 81.0 202.320404 83.0 206.862701 75.0 215.966995 70.0 237.061401 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332021 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 208.0141 Da; putative annotation: N/A; putative formula: C6H9O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332021 SCANS=10482 50.826801 89.0 58.554501 99.0 59.013 599.0 61.987598 217.0 65.882103 96.0 71.0131 335.0 85.029297 160.0 89.023903 367.0 93.042503 113.0 98.051498 108.0 101.024101 291.0 113.764503 102.0 122.969902 123.0 145.062393 118.0 150.712006 101.0 151.061203 327.0 179.057602 132.0 188.657394 101.0 196.149094 113.0 230.468597 105.0 313.11441 999.0 315.168488 127.0 359.076294 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332022 PEPMASS=211.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_505:scan:6233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332022 SCANS=10483 51.4034 35.0 65.733101 49.0 71.013397 438.0 84.021599 42.0 84.695503 41.0 143.035095 999.0 182.955399 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332023 PEPMASS=278.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 74.0851 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:18_b1t2_wt:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332023 SCANS=10484 65.0495 32.0 87.891403 22.0 88.039497 31.0 89.587303 23.0 116.049698 29.0 116.233902 32.0 117.033401 51.0 121.076302 48.0 127.8414 28.0 145.076004 32.0 150.103897 44.0 156.085205 26.0 160.076996 56.0 161.060394 63.0 186.055496 112.0 204.066193 999.0 215.4263 26.0 216.069901 26.0 233.003998 36.0 234.160995 74.0 278.152893 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332024 PEPMASS=407.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 232.167 Da; putative annotation: N/A; putative formula: C12H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332024 SCANS=10485 57.033199 140.0 59.012402 494.0 71.012398 458.0 72.991699 184.0 73.028 108.0 75.007301 634.0 75.714302 101.0 85.023697 130.0 85.028099 927.0 87.007301 224.0 95.012703 137.0 99.4086 107.0 113.022903 658.0 119.893997 124.0 175.023697 151.0 184.920502 119.0 213.149704 195.0 226.5103 134.0 231.159897 736.0 278.092712 105.0 407.136414 249.0 407.192413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332025 PEPMASS=253.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332025 SCANS=10486 52.396702 50.0 57.770599 48.0 62.417198 48.0 69.622101 46.0 70.726997 122.0 72.225601 58.0 75.632202 50.0 79.054001 53.0 81.033501 49.0 87.982002 60.0 93.032997 66.0 96.780296 56.0 97.766899 46.0 107.048698 65.0 108.020897 54.0 121.027802 100.0 123.043602 233.0 123.080002 51.0 151.038895 999.0 169.049103 148.0 183.153595 65.0 191.069 67.0 193.049103 74.0 207.063599 58.0 251.872803 53.0 253.071396 539.0 253.098907 57.0 253.1073 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332026 PEPMASS=250.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 88.9722 Da; putative annotation: N/A; putative formula: C5H-1NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332026 SCANS=10487 59.0214 33.0 71.021103 143.0 73.033501 89.0 85.033997 48.0 89.026199 49.0 101.023804 200.0 101.035004 39.0 113.026299 208.0 143.036896 57.0 159.029099 188.0 161.045395 999.0 161.064606 34.0 179.064896 47.0 206.025894 56.0 250.017303 275.0 250.064301 41.0 250.149399 221.0 250.316498 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332027 PEPMASS=803.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 228.1371 Da; putative annotation: N/A; putative formula: C13H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:18398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332027 SCANS=10488 59.0168 61.0 99.084801 13.0 183.133194 26.0 185.1185 202.0 203.127304 999.0 203.213303 15.0 204.133301 28.0 245.136902 97.0 255.237595 39.0 353.236511 37.0 354.238098 18.0 371.25119 100.0 372.258789 13.0 389.251709 128.0 474.2677 42.0 476.267212 21.0 575.379883 222.0 803.496216 18.0 803.519775 28.0 803.548218 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332028 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332028 SCANS=10489 52.4193 95.0 55.017899 100.0 57.033298 146.0 59.012798 999.0 69.0336 190.0 71.012802 906.0 71.932899 98.0 73.028397 212.0 80.964104 474.0 81.0336 125.0 83.012604 470.0 83.806198 106.0 84.498001 110.0 85.028503 533.0 87.0075 250.0 89.023697 530.0 97.028198 142.0 99.007797 213.0 101.0233 708.0 104.150803 92.0 109.028397 196.0 109.846298 98.0 111.007797 711.0 111.044197 158.0 112.038803 111.0 113.023201 373.0 125.023201 204.0 129.018402 179.0 136.038895 111.0 140.034195 318.0 143.033997 178.0 153.0177 118.0 163.060501 430.0 164.071594 182.0 190.086594 181.0 191.107193 113.0 220.625504 374.0 220.651505 177.0 233.088806 153.0 251.103607 302.0 263.072693 107.0 295.055389 178.0 295.094208 664.0 295.129486 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332029 PEPMASS=833.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 654.1767 Da; putative annotation: N/A; putative formula: C35H31N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332029 SCANS=10490 59.0098 28.0 59.012501 316.0 71.012398 470.0 73.028198 87.0 78.957298 20.0 83.012299 22.0 85.028 165.0 87.007004 79.0 87.5019 20.0 89.022903 999.0 91.800301 21.0 95.0121 24.0 97.028198 25.0 99.007202 82.0 101.016197 20.0 101.023003 595.0 110.983597 20.0 113.023003 640.0 113.031097 19.0 119.025101 21.0 119.0336 328.0 121.530701 19.0 125.023003 247.0 131.033707 205.0 143.033997 144.0 149.044296 369.0 161.044495 322.0 167.033005 20.0 179.054901 500.0 181.744797 19.0 185.021606 31.0 191.055099 139.0 221.065994 331.0 233.065994 22.0 263.077789 46.0 293.089111 22.0 300.106293 21.0 300.607788 20.0 311.097412 32.0 323.098206 30.0 353.108398 157.0 361.729187 21.0 383.118713 113.0 408.215302 20.0 515.161987 106.0 545.168823 22.0 587.329895 20.0 670.135315 23.0 677.218628 35.0 737.134705 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332030 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 412.2093 Da; putative annotation: N/A; putative formula: C21H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RM_BESC-845-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run829:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332030 SCANS=10491 51.043301 12.0 59.013199 235.0 62.009399 13.0 63.361198 13.0 71.013397 148.0 72.499702 12.0 72.9925 34.0 73.029198 83.0 85.028999 48.0 89.0242 177.0 101.024399 444.0 103.0401 159.0 113.024696 24.0 117.506798 16.0 119.034698 92.0 120.080704 15.0 126.763 14.0 131.034805 45.0 143.034805 69.0 145.050797 73.0 163.061295 999.0 205.071899 148.0 235.083099 19.0 265.092712 177.0 296.482513 16.0 301.108795 46.0 307.105194 28.0 325.113892 291.0 327.085999 15.0 365.553894 18.0 500.526489 18.0 575.178772 32.0 575.268311 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332031 PEPMASS=467.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Ser (delta mass: 234.082 Da; putative annotation: N/A; putative formula: C4H10N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332031 SCANS=10492 104.032501 68.0 104.042198 16.0 128.036102 212.0 141.062302 28.0 171.0811 46.0 185.058304 64.0 197.067505 33.0 215.066696 127.0 215.097107 35.0 215.105804 12.0 233.077698 999.0 467.163788 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332032 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 84.057 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0113_2:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332032 SCANS=10493 57.033298 11.0 65.002098 91.0 83.012604 89.0 99.0802 34.0 123.043999 50.0 123.080399 40.0 125.0233 999.0 125.047401 15.0 126.026604 30.0 137.059799 24.0 141.090897 29.0 164.079102 26.0 165.091202 145.0 165.127701 18.0 167.070602 12.0 209.081406 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332033 PEPMASS=340.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_179NEG:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332033 SCANS=10494 57.8283 31.0 64.258003 34.0 77.971901 28.0 83.5858 32.0 89.629898 28.0 91.051598 42.0 106.926804 29.0 117.149597 28.0 122.036797 30.0 125.397003 34.0 129.799896 32.0 132.423996 32.0 144.817902 32.0 148.776093 50.0 148.782593 47.0 148.796799 62.0 148.804306 61.0 148.811295 42.0 148.818604 38.0 151.925003 36.0 158.062698 159.0 173.474701 34.0 179.851501 31.0 186.057907 70.0 187.619995 30.0 204.068802 999.0 226.0513 240.0 272.057404 276.0 273.724487 35.0 275.379608 32.0 282.552704 31.0 294.037903 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332034 PEPMASS=717.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curcumin CollisionEnergy:102040 (delta mass: 350.1161 Da; putative annotation: curcumin CollisionEnergy:102040; putative formula: C21H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332034 SCANS=10495 51.740398 77.0 72.913696 64.0 74.775299 78.0 84.5233 77.0 119.049004 579.0 134.036301 326.0 143.049393 308.0 145.028702 625.0 149.059998 960.0 158.036407 193.0 160.0159 195.0 173.059998 894.0 174.508194 87.0 175.039001 734.0 187.039703 350.0 202.025894 118.0 206.934204 80.0 217.050797 999.0 230.942093 87.0 305.118591 139.0 337.109802 261.0 349.1091 579.0 367.118896 196.0 369.839813 83.0 379.118896 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332035 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 324.1063 Da; putative annotation: MALTOSE; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096815_n:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332035 SCANS=10496 53.971401 76.0 59.012299 265.0 59.066799 66.0 62.686001 66.0 71.012398 372.0 73.028 281.0 74.366096 66.0 75.007301 999.0 82.230003 74.0 83.012299 172.0 85.028198 131.0 86.002403 76.0 86.825897 71.0 87.007103 112.0 89.022903 547.0 91.277199 90.0 96.958702 581.0 96.968498 108.0 97.027802 88.0 99.007599 89.0 101.023003 512.0 105.017799 146.0 113.023102 219.0 129.018402 212.0 131.033798 99.0 139.487793 85.0 145.013397 120.0 159.029099 104.0 160.546494 76.0 161.044907 120.0 176.899506 115.0 177.039703 741.0 177.076004 127.0 180.8367 83.0 190.252502 76.0 221.066299 129.0 249.410995 83.0 322.269897 98.0 360.408295 99.0 363.776703 95.0 519.15918 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332036 PEPMASS=591.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 250.0686 Da; putative annotation: 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; putative formula: C9H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:5721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332036 SCANS=10497 59.013199 32.0 69.292397 13.0 71.013298 67.0 73.028999 18.0 79.971199 12.0 87.0084 999.0 89.024002 147.0 97.029503 22.0 99.4608 14.0 101.0243 186.0 113.0243 59.0 119.034401 73.0 131.035294 22.0 143.034805 29.0 161.045502 162.0 179.056 298.0 221.066895 126.0 246.996902 15.0 277.212402 21.0 281.088715 29.0 316.014008 14.0 323.098297 49.0 341.108612 250.0 383.119598 133.0 443.141907 46.0 503.161713 148.0 506.3974 18.0 591.177612 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332037 PEPMASS=265.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 102.0302 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332037 SCANS=10498 59.012402 999.0 60.015598 104.0 70.786797 41.0 71.012398 267.0 75.007301 82.0 78.957397 167.0 79.955704 58.0 85.027901 83.0 89.022903 335.0 96.958504 274.0 96.967697 194.0 101.022598 254.0 103.038696 65.0 104.9263 38.0 107.342102 50.0 112.983299 44.0 113.022903 144.0 116.783302 38.0 119.032997 122.0 122.022598 80.0 124.005501 86.0 134.022598 52.0 145.048904 455.0 151.024597 70.0 161.343094 40.0 183.025803 238.0 196.894302 42.0 205.009399 44.0 205.915802 152.0 220.974197 73.0 221.982803 45.0 223.5056 68.0 223.926102 132.0 233.978104 72.0 264.849396 57.0 264.965912 52.0 264.994904 57.0 265.025513 124.0 265.090607 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332038 PEPMASS=558.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 365.1321 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332038 SCANS=10499 50.625099 20.0 52.568401 20.0 55.017899 26.0 58.3466 20.0 59.012699 312.0 65.132401 24.0 71.012604 136.0 72.992104 74.0 73.028397 143.0 81.558899 21.0 82.5019 20.0 83.012802 55.0 85.028397 168.0 87.007698 246.0 89.023201 125.0 95.012802 39.0 95.730797 25.0 98.8535 21.0 99.007698 37.0 100.039299 401.0 101.0233 352.0 109.176804 24.0 113.0233 648.0 114.467903 20.0 119.033897 393.0 125.023499 32.0 129.018402 47.0 131.033997 278.0 142.050003 85.0 157.013504 134.0 161.044693 59.0 175.024002 404.0 179.055298 72.0 254.104797 24.0 278.245392 22.0 293.087708 376.0 337.076996 999.0 340.475708 23.0 505.127289 22.0 527.963684 26.0 553.629272 23.0 558.167786 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332039 PEPMASS=328.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 135.9346 Da; putative annotation: N/A; putative formula: N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332039 SCANS=10500 59.0131 105.0 59.0135 130.0 59.013901 95.0 71.012497 170.0 71.013 297.0 71.013603 398.0 71.014198 320.0 71.014702 186.0 72.9916 187.0 72.992203 350.0 72.992798 503.0 72.993401 445.0 72.994003 270.0 72.994598 107.0 78.958603 124.0 78.959297 132.0 78.9599 84.0 85.028 122.0 85.028702 226.0 85.029404 317.0 85.030197 268.0 85.030899 159.0 89.0233 83.0 89.024101 128.0 89.024902 125.0 101.024002 118.0 101.025002 123.0 101.026001 79.0 103.002701 120.0 103.0037 167.0 103.0047 136.0 103.005699 78.0 113.022202 171.0 113.0233 308.0 113.024498 426.0 113.025597 357.0 113.026703 213.0 113.027901 80.0 131.033295 80.0 131.034698 117.0 131.036194 107.0 192.9534 83.0 192.955902 86.0 193.026993 88.0 193.029602 328.0 193.032104 660.0 193.034607 999.0 193.037201 950.0 193.039703 600.0 193.042297 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332040 PEPMASS=397.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.3353 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332040 SCANS=10501 57.034302 50.0 59.013599 149.0 71.013702 88.0 72.992996 116.0 73.029297 27.0 75.008698 51.0 85.029404 294.0 87.008698 25.0 89.0243 99.0 95.013702 103.0 99.008698 76.0 101.0242 46.0 103.003601 154.0 113.024399 999.0 115.003799 30.0 117.019501 39.0 119.050102 12.0 129.019302 49.0 131.034805 99.0 133.014206 39.0 133.065796 328.0 157.013901 39.0 163.024506 18.0 175.024704 264.0 193.035202 875.0 221.1185 87.0 397.147797 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332041 PEPMASS=1079.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-acetylpadmatin (delta mass: 720.1683 Da; putative annotation: N/A; putative formula: C34H36N6O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_BA9_01_3325:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332041 SCANS=10502 91.017502 19.0 121.028603 65.0 123.046303 40.0 139.042297 172.0 145.033493 15.0 147.045807 34.0 149.025299 81.0 150.030807 38.0 151.039703 28.0 154.025299 14.0 165.020798 422.0 165.055099 44.0 166.027298 75.0 167.035904 104.0 175.039993 40.0 179.000702 109.0 181.051102 22.0 191.030502 23.0 192.037399 16.0 193.016998 346.0 193.051804 47.0 194.022507 90.0 195.030807 252.0 200.059799 16.0 213.054596 16.0 223.039703 23.0 227.059204 24.0 240.050003 79.0 255.069794 66.0 256.037506 46.0 257.039215 14.0 271.061005 21.0 284.035797 241.0 289.071411 350.0 290.076111 18.0 298.059387 18.0 299.057495 657.0 300.062408 110.0 315.05719 26.0 316.051514 28.0 317.067291 999.0 318.070312 136.0 319.064789 15.0 323.054413 18.0 331.088898 21.0 341.067505 182.0 357.064514 78.0 358.091614 14.0 359.078186 448.0 360.084808 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332042 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332042 SCANS=10503 55.017601 83.0 58.0047 69.0 59.012501 999.0 64.654999 52.0 69.033203 53.0 70.092201 101.0 70.0961 120.0 71.012398 575.0 72.991699 244.0 73.028198 383.0 76.189499 56.0 78.957497 115.0 79.956001 180.0 80.963699 299.0 82.623199 52.0 83.012398 172.0 85.028198 348.0 87.007401 92.0 89.022797 90.0 91.077003 51.0 96.778099 69.0 99.007301 78.0 101.023003 713.0 107.6894 48.0 113.023003 122.0 121.028801 60.0 216.912704 85.0 235.023605 336.0 235.045395 89.0 235.081497 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332043 PEPMASS=549.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 369.9935 Da; putative annotation: N/A; putative formula: C10H11O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332043 SCANS=10504 51.152901 26.0 56.614799 27.0 59.013199 159.0 69.349602 27.0 71.013397 168.0 75.058601 30.0 85.029198 38.0 87.0084 36.0 89.024101 350.0 101.0243 139.0 107.892502 29.0 113.024498 101.0 119.034798 56.0 137.952103 30.0 143.035202 55.0 161.0457 76.0 163.946198 33.0 169.859604 30.0 179.056 213.0 193.488403 29.0 194.357193 36.0 201.541504 30.0 208.067001 30.0 212.477005 35.0 221.066605 76.0 223.5 31.0 249.040207 46.0 252.688095 35.0 267.968109 31.0 275.020111 430.0 279.680908 47.0 289.756989 34.0 300.998901 999.0 301.015289 62.0 302.002106 213.0 322.981812 56.0 377.332397 36.0 481.061401 256.0 482.066589 74.0 503.160004 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332044 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 210.0739 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:7933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332044 SCANS=10505 52.405602 65.0 54.128899 70.0 54.993801 73.0 56.5868 82.0 57.108398 83.0 59.013199 135.0 59.4702 72.0 67.9161 93.0 68.758102 86.0 73.697098 93.0 83.049896 228.0 87.856697 120.0 89.0242 150.0 91.9132 393.0 101.0243 194.0 121.029503 358.0 125.024498 386.0 147.045197 99.0 165.055603 333.0 166.059402 101.0 166.158203 93.0 166.998596 138.0 169.014297 742.0 170.940201 125.0 179.071304 235.0 205.086594 514.0 224.974304 101.0 301.000305 99.0 312.864105 107.0 322.981903 119.0 327.123993 999.0 345.134613 337.0 348.791595 116.0 355.118988 171.0 373.873993 96.0 380.489594 126.0 387.144287 281.0 399.430695 100.0 419.455292 111.0 451.597687 110.0 503.911499 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332045 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332045 SCANS=10506 57.033699 74.0 59.012798 934.0 71.012703 522.0 72.991997 95.0 73.028503 173.0 75.007698 659.0 75.953697 82.0 78.957901 260.0 83.012703 123.0 85.028503 348.0 87.007698 120.0 89.023399 744.0 97.028503 96.0 101.0233 349.0 111.008003 501.0 113.023102 259.0 114.054298 78.0 114.829201 84.0 117.018402 157.0 119.033997 164.0 127.0504 105.0 128.0345 94.0 129.017807 254.0 131.034103 218.0 136.723007 80.0 141.018295 153.0 147.028702 181.0 149.044495 123.0 158.924393 169.0 161.044403 260.0 163.059998 192.0 195.050705 130.0 211.036194 86.0 222.808197 87.0 223.082306 86.0 241.011597 999.0 279.071014 265.0 293.087494 221.0 306.208099 84.0 316.887909 77.0 320.976593 146.0 338.988708 453.0 339.091003 672.0 339.166687 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332046 PEPMASS=317.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 154.0994 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H9:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332046 SCANS=10507 50.913502 110.0 55.090099 106.0 59.0131 999.0 72.992599 183.0 73.028503 179.0 73.444199 127.0 75.008003 154.0 85.028999 190.0 95.0504 132.0 99.008598 440.0 99.045097 143.0 101.024498 185.0 111.081497 340.0 134.9478 148.0 151.077103 187.0 171.102997 365.0 173.081696 882.0 181.123398 371.0 202.429001 142.0 207.1035 261.0 211.133606 227.0 217.437302 148.0 219.735001 141.0 225.114105 756.0 243.124298 630.0 268.204712 162.0 273.207092 256.0 317.064606 186.0 317.161804 428.0 317.197815 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332047 PEPMASS=686.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.4428 Da; putative annotation: N/A; putative formula: C30H60N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332047 SCANS=10508 59.0131 10.0 71.010498 45.0 72.014702 10.0 73.026001 48.0 74.032303 10.0 81.028297 10.0 83.0112 16.0 84.0168 10.0 87.003098 10.0 89.020302 95.0 90.026901 10.0 91.0271 16.0 97.026497 71.0 98.0327 16.0 101.021797 226.0 102.024399 88.0 103.027603 16.0 113.021797 51.0 114.023499 10.0 115.038696 32.0 116.041801 16.0 119.034103 21.0 125.026199 10.0 131.033493 10.0 133.037598 10.0 143.031998 190.0 144.033798 84.0 145.037399 26.0 146.041107 10.0 149.042099 21.0 160.550598 21.0 161.042496 999.0 162.046295 388.0 163.047897 267.0 164.054398 111.0 179.054703 344.0 180.056595 147.0 181.055496 122.0 182.066696 33.0 263.074188 84.0 264.078186 78.0 265.088593 34.0 266.089386 21.0 281.09549 10.0 282.085999 21.0 283.104187 10.0 341.104095 35.0 342.106689 40.0 343.110809 51.0 344.1138 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332048 PEPMASS=275.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 106.046 Da; putative annotation: N/A; putative formula: CH6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_96RM_GW-9591-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run800:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332048 SCANS=10509 108.034698 102.0 122.045998 18.0 124.0616 305.0 151.044205 32.0 169.054703 999.0 169.063293 17.0 169.067703 19.0 202.078796 63.0 202.095795 16.0 257.08609 35.0 275.09671 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332049 PEPMASS=609.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 430.1835 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332049 SCANS=10510 58.004601 22.0 59.012501 646.0 71.012398 482.0 72.991501 37.0 73.028099 88.0 75.007103 15.0 83.012299 35.0 85.028 102.0 87.007301 75.0 89.023003 999.0 91.7994 36.0 95.012299 21.0 97.027802 22.0 99.007401 38.0 101.016197 20.0 101.023003 593.0 101.0299 17.0 109.027802 17.0 113.023003 339.0 119.025002 15.0 119.0336 420.0 125.023003 49.0 131.033493 55.0 135.043793 42.0 143.033401 75.0 149.044403 28.0 151.038895 25.0 161.023499 89.0 161.044403 111.0 179.033707 18.0 179.036102 19.0 179.054901 312.0 203.054901 48.0 207.102203 28.0 221.065903 479.0 243.030701 17.0 255.029404 54.0 263.077393 20.0 271.025085 89.0 284.032501 201.0 284.061798 19.0 285.0401 809.0 285.092896 19.0 286.042908 55.0 299.993011 17.0 300.027313 380.0 301.034302 64.0 531.207214 148.0 532.209473 17.0 609.146118 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332050 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 150.0521 Da; putative annotation: N/A; putative formula: C2H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098453_n:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332050 SCANS=10511 52.505001 153.0 55.285801 173.0 59.012199 651.0 60.402802 167.0 71.012299 556.0 80.245796 163.0 83.376099 163.0 89.023201 999.0 91.2397 153.0 97.799797 152.0 110.541 163.0 110.871399 164.0 195.066605 219.0 228.680603 216.0 261.404205 199.0 269.017487 248.0 289.073395 219.0 339.08371 232.0 354.110504 591.0 369.134888 979.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332051 PEPMASS=424.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 245.8549 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096936_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332051 SCANS=10512 52.261101 102.0 59.012402 381.0 70.794502 113.0 71.012497 560.0 72.991501 247.0 73.027901 290.0 73.362701 118.0 75.007301 589.0 85.027901 190.0 87.007202 185.0 89.023102 391.0 92.926498 120.0 93.026299 136.0 95.504601 135.0 96.958603 999.0 101.023201 351.0 105.018097 148.0 112.984497 129.0 113.023102 258.0 119.033897 334.0 125.022903 114.0 128.033905 173.0 129.018097 294.0 131.034302 191.0 132.823593 111.0 143.033997 241.0 158.933594 138.0 158.977997 211.0 161.044693 269.0 174.955002 254.0 186.929092 415.0 195.050705 211.0 202.058701 133.0 205.052094 143.0 208.380798 123.0 221.066406 290.0 254.918503 163.0 260.87561 253.0 269.069 130.0 276.849915 236.0 357.105408 975.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332052 PEPMASS=861.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 682.3794 Da; putative annotation: N/A; putative formula: C34H58N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:13064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332052 SCANS=10513 50.240799 71.0 51.021099 90.0 59.013199 635.0 71.013199 463.0 73.0289 120.0 76.951599 86.0 83.013298 103.0 85.029198 138.0 87.008499 199.0 87.807999 90.0 89.024101 999.0 94.8507 80.0 97.029198 151.0 101.0242 762.0 112.985497 366.0 113.0243 527.0 119.035004 209.0 119.876198 100.0 125.0243 289.0 131.034897 142.0 135.758301 80.0 143.034698 172.0 146.347107 85.0 153.343597 87.0 156.468201 102.0 161.045502 265.0 179.056 310.0 193.010803 96.0 210.860306 102.0 225.438293 107.0 235.082596 149.0 235.516998 99.0 255.232697 443.0 261.71109 88.0 277.215393 139.0 309.745392 90.0 331.084686 106.0 358.205414 101.0 397.131989 122.0 446.5914 121.0 581.874512 100.0 647.724426 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332053 PEPMASS=1041.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0Ë›,Ä…?.0?,?.0Ä…?,Ë›?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 544.2295 Da; putative annotation: N/A; putative formula: C26H28N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8494:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332053 SCANS=10514 113.026001 12.0 119.035301 13.0 122.0252 33.0 169.077103 218.0 174.056198 27.0 179.057404 25.0 221.108795 15.0 235.088303 31.0 237.104507 11.0 265.098785 999.0 266.100891 53.0 275.119904 10.0 317.129913 444.0 318.133087 41.0 335.141205 43.0 377.153503 12.0 497.193512 716.0 498.196808 98.0 543.202209 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332054 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 164.0682 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332054 SCANS=10515 53.914299 57.0 55.881401 64.0 59.0131 347.0 61.431099 70.0 71.013298 334.0 81.571503 70.0 85.028999 112.0 87.0084 127.0 89.024101 559.0 91.913399 181.0 98.172302 92.0 101.0243 408.0 111.008797 298.0 113.024498 255.0 114.307198 78.0 119.035004 247.0 135.066498 116.0 142.966293 83.0 143.035004 189.0 144.319504 69.0 161.045502 146.0 168.248001 83.0 174.305801 75.0 179.056107 290.0 180.066193 362.0 191.019501 397.0 193.908798 87.0 205.785202 89.0 210.9543 243.0 291.705414 92.0 296.954498 132.0 297.118896 999.0 298.123199 143.0 332.289886 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332055 PEPMASS=432.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 90.0235 Da; putative annotation: N/A; putative formula: C3H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:4102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332055 SCANS=10516 59.013302 48.0 116.016197 54.0 122.050903 28.0 123.056297 60.0 124.007202 84.0 128.033203 38.0 131.065704 38.0 145.097198 50.0 147.055496 30.0 148.045303 41.0 162.050507 32.0 178.053604 67.0 184.103394 45.0 190.134506 12.0 199.081604 89.0 208.144699 72.0 219.116806 50.0 220.145004 12.0 224.139694 263.0 232.147293 115.0 238.151901 78.0 240.135193 13.0 250.160797 13.0 252.135498 698.0 252.153595 40.0 257.124512 27.0 270.156708 55.0 288.130615 43.0 298.17041 72.0 306.146606 44.0 324.157501 302.0 341.115906 31.0 342.166504 999.0 344.111511 16.0 352.185791 47.0 372.118988 32.0 388.110992 49.0 414.19751 26.0 432.122101 104.0 432.141693 52.0 432.158508 17.0 432.19281 183.0 432.22171 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332056 PEPMASS=488.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.0895 Da; putative annotation: N/A; putative formula: C9H7N13O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332056 SCANS=10517 52.118198 18.0 57.0331 25.0 59.012402 218.0 71.012299 152.0 72.991501 22.0 75.007301 106.0 85.027901 382.0 87.007103 61.0 89.022797 29.0 95.012199 137.0 97.027901 47.0 98.735901 19.0 99.007004 172.0 103.002098 78.0 111.006798 20.0 113.022598 999.0 113.9086 31.0 115.001701 52.0 117.017601 72.0 125.022499 308.0 128.0336 52.0 129.0177 60.0 134.045197 38.0 141.655197 20.0 147.043503 95.0 164.069901 584.0 175.022903 237.0 197.004395 23.0 222.716599 28.0 238.114197 17.0 256.094696 23.0 300.493286 20.0 301.053314 825.0 312.083801 52.0 323.036011 160.0 356.025391 19.0 378.633087 18.0 430.202911 23.0 488.116089 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332057 PEPMASS=256.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitamin C - 40.0 eV (delta mass: 81.9652 Da; putative annotation: N/A; putative formula: C2H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:7525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332057 SCANS=10518 59.012798 51.0 59.013302 61.0 59.013699 51.0 71.012299 119.0 71.012901 221.0 71.013496 312.0 71.014 262.0 71.014603 154.0 71.015198 53.0 72.9925 44.0 82.960297 46.0 82.960999 55.0 82.9617 47.0 87.005997 56.0 87.006699 225.0 87.0075 521.0 87.008301 844.0 87.009003 925.0 87.009804 629.0 87.010597 326.0 87.011299 91.0 89.013496 43.0 115.000298 92.0 115.001503 262.0 115.002701 446.0 115.003799 542.0 115.004997 393.0 115.006203 214.0 115.007301 61.0 175.017395 87.0 175.019608 322.0 175.021805 654.0 175.024002 999.0 175.026199 968.0 175.028397 613.0 175.030594 283.0 175.032806 74.0 177.022903 60.0 177.025101 150.0 177.027405 245.0 177.029602 259.0 177.031799 171.0 177.034103 86.0 256.970001 64.0 256.973907 131.0 256.977814 198.0 256.981812 195.0 256.985687 135.0 256.989594 76.0 257.239807 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332058 PEPMASS=644.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (delta mass: 106.0235 Da; putative annotation: N/A; putative formula: C7H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_RA3_01_2965:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332058 SCANS=10519 86.022697 44.0 97.046303 19.0 112.079597 42.0 116.071297 42.0 125.035004 662.0 126.045898 27.0 129.102493 37.0 141.065598 55.0 152.069107 34.0 154.092896 25.0 154.572693 18.0 155.082397 83.0 155.1147 29.0 165.106903 28.0 168.1418 46.0 169.062302 72.0 172.098297 32.0 179.083298 20.0 180.114395 125.0 187.066498 50.0 197.770905 25.0 198.123703 375.0 206.095596 41.0 212.128296 32.0 224.1008 156.0 225.013702 39.0 225.164001 22.0 232.331207 60.0 236.141998 41.0 242.139496 45.0 251.179596 40.0 254.148499 74.0 280.135193 41.0 292.54361 17.0 294.182892 683.0 295.184296 35.0 298.134613 150.0 299.428192 18.0 355.258606 55.0 368.276093 288.0 386.291595 135.0 407.302185 22.0 450.3302 75.0 490.906799 27.0 494.328094 999.0 495.313202 20.0 497.484985 31.0 537.641296 50.0 538.248413 24.0 538.350586 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332059 PEPMASS=855.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0Å‚,Ä…?.0?,?.0Ä…?,Ä…?]icosa-1(12),2,5,10,14,16,18-heptaen-20-one (delta mass: 428.1041 Da; putative annotation: N/A; putative formula: C21H20N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332059 SCANS=10520 251.074295 12.0 279.066101 25.0 281.049591 12.0 295.02829 10.0 295.060211 70.0 305.044312 16.0 307.059906 123.0 308.031708 153.0 323.05661 116.0 351.0513 376.0 352.050415 18.0 371.109985 13.0 384.085693 32.0 399.110992 11.0 409.087891 11.0 427.103394 999.0 428.108887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332060 PEPMASS=815.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin B (delta mass: 408.2259 Da; putative annotation: N/A; putative formula: C21H32N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_RG12_01_3194:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332060 SCANS=10521 225.093094 119.0 226.101807 11.0 237.090897 21.0 239.104401 16.0 279.140686 97.0 363.2341 282.0 407.223297 999.0 408.231415 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332061 PEPMASS=920.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 432.1583 Da; putative annotation: N/A; putative formula: C27H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_GG7_01_3141:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332061 SCANS=10522 84.019997 20.0 85.028 27.0 95.048302 18.0 109.025703 14.0 116.189499 15.0 124.036697 11.0 145.045197 36.0 149.102295 13.0 152.069504 11.0 154.082108 44.0 156.067001 10.0 165.0578 14.0 179.143707 24.0 180.069 90.0 197.078293 66.0 210.107697 17.0 225.121902 16.0 231.135193 42.0 239.489304 13.0 287.096313 13.0 289.434509 10.0 290.176208 999.0 291.183014 101.0 363.019287 12.0 470.251099 11.0 488.266205 340.0 489.272888 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332062 PEPMASS=255.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 77.9418 Da; putative annotation: N/A; putative formula: OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332062 SCANS=10523 53.855 10.0 79.956001 45.0 80.963699 40.0 84.043999 14.0 100.643303 13.0 128.617798 12.0 134.059906 205.0 136.0392 19.0 163.026596 125.0 176.034607 62.0 178.050201 999.0 178.546997 12.0 214.026505 20.0 219.844406 30.0 221.842606 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332063 PEPMASS=459.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 280.08 Da; putative annotation: N/A; putative formula: C13H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332063 SCANS=10524 59.0135 53.0 71.013702 96.0 73.029503 59.0 83.013802 23.0 87.008598 45.0 89.0243 999.0 95.014 16.0 97.029404 85.0 101.017502 10.0 101.0243 292.0 113.024399 88.0 115.040199 48.0 117.019699 13.0 119.034897 91.0 125.024597 22.0 131.035004 16.0 135.029907 31.0 143.034897 164.0 149.046707 10.0 161.045502 327.0 179.055893 135.0 189.040298 52.0 207.0513 41.0 221.066605 343.0 249.0616 83.0 263.078888 20.0 291.074005 16.0 309.08429 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332064 PEPMASS=861.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 700.3709 Da; putative annotation: N/A; putative formula: C38H44N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332064 SCANS=10525 60.399899 100.0 71.013 993.0 73.028702 382.0 83.0131 146.0 85.028702 510.0 89.023697 789.0 92.294701 114.0 99.008102 169.0 101.023804 999.0 101.190002 122.0 113.023804 977.0 116.370003 117.0 119.034203 360.0 125.023903 217.0 127.0392 136.0 136.060501 134.0 143.034698 291.0 160.289993 115.0 161.045197 288.0 166.260498 115.0 168.039902 124.0 172.835495 119.0 184.571899 104.0 219.298798 129.0 219.310104 181.0 285.87561 132.0 289.352997 114.0 303.495697 165.0 303.513794 142.0 364.266113 128.0 400.258789 124.0 590.957275 134.0 611.343323 249.0 629.356812 476.0 757.400391 595.0 775.412598 569.0 789.161682 137.0 798.485291 138.0 817.423279 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332065 PEPMASS=399.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 238.0951 Da; putative annotation: N/A; putative formula: C11H14N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332065 SCANS=10526 55.961102 22.0 57.033501 24.0 59.012798 130.0 71.012703 341.0 73.028397 126.0 77.967003 18.0 79.271896 19.0 81.982803 17.0 83.012703 47.0 83.1007 19.0 83.283699 20.0 85.028397 238.0 87.584099 18.0 89.023201 63.0 96.959 27.0 97.028503 22.0 99.0075 64.0 99.934196 17.0 101.0233 368.0 105.278198 19.0 113.023399 255.0 121.0289 20.0 121.409599 17.0 129.018295 28.0 142.653397 21.0 143.034103 56.0 159.0289 85.0 161.044601 510.0 179.232193 22.0 191.019394 98.0 209.029205 79.0 250.087097 20.0 269.102905 999.0 287.988495 17.0 303.513092 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332066 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 146.0578 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332066 SCANS=10527 58.005798 18.0 59.013599 649.0 71.013702 285.0 72.993103 18.0 73.029404 49.0 85.029404 42.0 87.008598 17.0 89.0243 999.0 99.008598 15.0 101.0243 203.0 103.040001 176.0 109.029602 10.0 119.034798 169.0 127.040001 81.0 145.050507 184.0 161.045395 210.0 163.061096 480.0 221.066803 13.0 265.092499 29.0 325.081787 13.0 325.1138 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332067 PEPMASS=460.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 119.058 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run892:scan:4830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332067 SCANS=10528 59.013199 34.0 71.013397 49.0 72.008797 65.0 73.028999 25.0 74.024399 39.0 88.852402 12.0 89.0242 74.0 97.0093 11.0 97.029404 35.0 101.024498 77.0 113.024498 37.0 115.039803 19.0 118.051003 999.0 119.034798 35.0 132.738007 10.0 143.034805 19.0 156.994507 13.0 161.045593 261.0 166.054306 31.0 173.045303 17.0 179.055801 122.0 187.691803 12.0 221.066605 47.0 263.077209 18.0 281.087494 30.0 341.108887 124.0 457.479706 11.0 460.167114 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332068 PEPMASS=322.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 143.0372 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332068 SCANS=10529 59.0131 598.0 71.013199 387.0 89.023598 497.0 95.199402 156.0 101.023697 168.0 113.023697 139.0 116.049599 181.0 160.039093 540.0 173.536804 999.0 173.554306 229.0 202.050705 155.0 262.071014 443.0 322.092712 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332069 PEPMASS=420.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 105.0216 Da; putative annotation: N/A; putative formula: C6H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332069 SCANS=10530 145.769897 28.0 148.743805 49.0 148.755203 59.0 151.039001 92.0 152.010605 356.0 153.006195 58.0 153.018402 999.0 154.802094 37.0 163.039001 105.0 165.0186 57.0 173.539307 403.0 179.033203 45.0 186.054703 137.0 207.029907 46.0 214.050293 74.0 219.029205 49.0 225.041306 64.0 241.001495 168.0 272.837006 35.0 297.060913 542.0 301.707703 40.0 376.102814 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332070 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 372.157 Da; putative annotation: N/A; putative formula: C21H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C9:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332070 SCANS=10531 55.018101 46.0 57.033798 33.0 59.0131 999.0 70.714996 20.0 71.013199 544.0 72.992996 17.0 73.0289 124.0 75.008202 68.0 78.261803 17.0 83.013298 92.0 85.028999 206.0 87.008301 51.0 89.024002 548.0 93.666199 18.0 95.013603 78.0 99.008499 69.0 101.024101 576.0 110.926003 19.0 113.0242 289.0 119.034798 166.0 131.035004 28.0 139.040497 25.0 161.045502 27.0 182.665405 20.0 187.076797 25.0 259.338196 22.0 268.685913 23.0 315.125488 44.0 341.103302 130.0 356.127197 81.0 359.114807 65.0 371.151489 60.0 374.13739 220.0 389.160309 665.0 440.136993 20.0 517.206482 24.0 551.213074 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332071 PEPMASS=653.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040"" (delta mass: 308.0977 Da; putative annotation: N/A; putative formula: C10H20N4O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060150:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332071 SCANS=10532 287.019714 13.0 307.081696 45.0 315.014008 93.0 329.029114 14.0 330.037201 145.0 344.053101 33.0 345.060791 999.0 346.063995 67.0 507.113586 47.0 526.01593 47.0 526.09137 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332072 PEPMASS=355.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 188.0842 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:13704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332072 SCANS=10533 57.034401 22.0 59.013802 32.0 61.988201 35.0 65.003197 22.0 68.848396 123.0 68.8526 89.0 70.121597 23.0 81.0345 189.0 83.014 128.0 83.017998 25.0 92.995399 39.0 93.034401 28.0 96.9599 58.0 119.0495 24.0 123.045197 518.0 124.048302 29.0 125.024399 190.0 135.045105 41.0 146.528305 22.0 151.003296 43.0 167.034897 999.0 167.049194 38.0 168.037903 89.0 171.102798 29.0 172.302994 22.0 175.076096 68.0 178.993195 26.0 181.626099 22.0 191.070602 49.0 201.091705 176.0 202.992401 27.0 216.990097 28.0 228.989502 44.0 240.990997 44.0 246.999695 25.0 266.986603 68.0 268.983185 28.0 274.9935 33.0 314.984894 41.0 316.984589 39.0 334.986603 31.0 336.989502 27.0 337.240692 23.0 353.102692 138.0 353.198792 25.0 354.10611 66.0 354.978912 46.0 355.118286 864.0 355.161499 30.0 355.188507 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332073 PEPMASS=549.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 370.1628 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332073 SCANS=10534 59.012402 980.0 67.106697 59.0 71.012398 333.0 73.028297 127.0 79.647301 74.0 83.012398 107.0 84.510803 75.0 89.022903 554.0 96.934898 73.0 101.023003 878.0 101.059601 115.0 113.023201 588.0 119.033699 701.0 131.033905 126.0 132.427094 76.0 140.283707 72.0 143.034393 198.0 149.044403 166.0 161.044495 498.0 171.632004 79.0 179.055496 999.0 221.066605 328.0 234.951294 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332074 PEPMASS=767.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307507 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 158.0583 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SIR24b:scan:6124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332074 SCANS=10535 67.685204 28.0 92.190399 12.0 113.059303 134.0 151.002304 51.0 157.049194 142.0 178.996796 35.0 255.029694 32.0 271.024414 60.0 300.027313 999.0 301.035187 447.0 609.146179 701.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332075 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 146.0944 Da; putative annotation: N/A; putative formula: C7H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332075 SCANS=10536 57.033001 93.0 58.920799 31.0 59.012001 34.0 59.717098 29.0 64.280098 29.0 71.002701 27.0 71.012199 45.0 73.027901 51.0 73.055 31.0 75.200996 29.0 84.019997 53.0 84.887199 26.0 84.893303 36.0 85.028 999.0 86.112396 28.0 92.1101 58.0 124.512802 33.0 129.018295 114.0 144.197906 32.0 147.029205 48.0 156.282196 34.0 191.019394 198.0 209.029694 484.0 246.0858 40.0 328.575287 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332076 PEPMASS=803.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 263.0687 Da; putative annotation: N/A; putative formula: C7H13N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_cell_15_MSMS:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332076 SCANS=10537 70.581596 51.0 70.928001 43.0 78.959 999.0 86.9086 49.0 96.969498 70.0 109.169701 48.0 124.778801 51.0 134.047394 462.0 158.925201 281.0 254.693405 52.0 328.046112 118.0 483.847992 57.0 540.053223 213.0 541.0578 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332077 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 156.0429 Da; putative annotation: N/A; putative formula: C8H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d0:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332077 SCANS=10538 57.033199 70.0 59.012501 180.0 71.012604 353.0 72.991798 130.0 73.028099 105.0 74.023499 200.0 75.007401 112.0 78.957703 88.0 83.012497 109.0 83.049004 86.0 85.028397 247.0 87.0075 443.0 89.023201 165.0 97.028297 97.0 99.0075 81.0 99.0439 82.0 101.0233 305.0 109.028503 91.0 111.018898 62.0 111.043999 110.0 113.023598 218.0 117.018303 62.0 123.0439 134.0 125.023102 109.0 127.038902 170.0 129.018204 112.0 131.033905 442.0 137.024002 61.0 139.039307 102.0 141.054794 437.0 143.033997 112.0 153.055206 121.0 161.044998 112.0 167.034103 68.0 185.021805 125.0 185.044998 72.0 185.0923 67.0 187.127701 60.0 191.056107 76.0 203.104095 126.0 215.056198 113.0 215.104294 188.0 217.119293 150.0 229.119003 63.0 233.114807 193.0 245.066101 68.0 260.125885 95.0 261.125885 73.0 305.088196 999.0 305.13269 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332078 PEPMASS=713.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 135.9752 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332078 SCANS=10539 59.012402 66.0 64.130501 17.0 71.012398 14.0 92.176102 18.0 117.033302 83.0 125.023102 15.0 161.022995 13.0 163.038803 10.0 173.023605 44.0 175.002808 77.0 269.04541 21.0 281.044891 20.0 282.053101 22.0 283.061096 68.0 293.045807 999.0 294.049286 161.0 305.045502 11.0 311.056488 111.0 312.060211 17.0 314.044586 15.0 323.056213 14.0 333.037689 27.0 335.054901 12.0 341.067108 10.0 413.088287 196.0 414.0914 49.0 457.114197 12.0 577.156921 373.0 578.1604 119.0 599.138977 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332079 PEPMASS=863.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180458-02_C18H24O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)- (delta mass: 432.1284 Da; putative annotation: N/A; putative formula: C12H28N6O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8220:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332079 SCANS=10540 89.024399 62.0 93.031097 12.0 101.0243 39.0 113.024902 69.0 119.035103 65.0 121.029701 111.0 137.061996 52.0 139.039001 15.0 143.036606 27.0 147.045303 88.0 161.045303 45.0 165.056 264.0 173.023895 11.0 179.057205 51.0 183.0634 20.0 191.034698 18.0 207.066299 51.0 225.076202 35.0 233.046494 12.0 251.055695 157.0 269.069305 60.0 430.747314 11.0 431.120392 999.0 432.123688 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332080 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 342.1672 Da; putative annotation: N/A; putative formula: C21H28P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332080 SCANS=10541 50.123699 39.0 55.018799 39.0 58.370998 37.0 59.011101 76.0 59.013901 999.0 61.6301 44.0 68.995796 381.0 69.0345 49.0 71.013901 617.0 73.029404 450.0 78.6026 47.0 82.374001 41.0 83.014 158.0 85.029701 235.0 87.008797 107.0 88.789001 44.0 89.024498 272.0 89.136002 41.0 89.337303 47.0 93.5485 41.0 97.029701 52.0 101.024498 565.0 103.040199 140.0 108.749496 43.0 112.985802 179.0 113.024696 171.0 115.040001 75.0 119.034897 141.0 125.024399 158.0 131.035095 62.0 135.045807 65.0 143.035797 77.0 152.608307 53.0 161.045807 159.0 163.061493 212.0 205.071899 266.0 247.080902 69.0 265.923492 56.0 275.803802 60.0 331.176697 133.0 464.355103 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332081 PEPMASS=477.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 308.0526 Da; putative annotation: N/A; putative formula: C8H13N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332081 SCANS=10542 57.033901 46.0 65.002701 91.0 83.013496 111.0 95.013802 38.0 97.0298 26.0 107.013802 195.0 117.034599 78.0 119.050301 167.0 123.009003 192.0 124.0168 125.0 125.024498 613.0 133.065903 31.0 139.003296 27.0 145.0298 299.0 149.995804 150.0 151.003799 589.0 161.024506 46.0 161.061203 80.0 163.003403 30.0 163.039795 83.0 168.006607 277.0 169.014603 225.0 175.003601 39.0 197.024597 31.0 201.019302 44.0 202.027695 41.0 213.019897 37.0 214.027298 32.0 215.035004 29.0 229.014496 27.0 230.0215 40.0 241.014404 73.0 242.023407 34.0 243.030197 39.0 257.009186 326.0 259.024811 26.0 261.004303 49.0 265.072296 31.0 269.009491 262.0 286.013794 47.0 287.019989 55.0 297.004211 266.0 299.018005 47.0 301.035797 29.0 313.056396 60.0 315.015411 79.0 331.067413 513.0 421.076813 32.0 449.072998 85.0 477.112488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332082 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:10668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332082 SCANS=10543 51.005199 11.0 53.953098 10.0 54.491901 13.0 59.8298 12.0 63.986698 13.0 81.398102 14.0 82.362602 12.0 83.049896 17.0 84.548897 15.0 85.396004 13.0 91.912697 30.0 93.034203 88.0 98.487801 14.0 99.585403 13.0 112.249298 14.0 112.2658 15.0 116.953796 14.0 119.141098 15.0 121.029503 42.0 125.0243 32.0 127.051804 13.0 137.0242 71.0 143.228699 15.0 151.003693 33.0 161.060699 19.0 168.901001 16.0 169.014603 43.0 179.071594 28.0 197.026703 13.0 203.071701 37.0 205.087601 35.0 207.102493 467.0 207.111801 26.0 208.106293 44.0 219.101898 65.0 250.104599 15.0 267.557098 15.0 301.0354 110.0 313.125702 39.0 313.144501 999.0 313.1633 32.0 314.147888 259.0 314.164795 23.0 325.108398 103.0 327.124115 52.0 338.09549 14.0 342.671906 14.0 356.134491 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332083 PEPMASS=399.893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.8374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332083 SCANS=10544 44.9963 66.0 57.9748 987.0 59.010899 197.0 59.823399 56.0 60.020302 56.0 61.989399 66.0 71.012901 392.0 72.0159 131.0 73.026001 56.0 73.4674 56.0 74.031097 56.0 75.013802 56.0 79.014297 56.0 82.7668 56.0 83.007401 56.0 84.015503 56.0 85.027199 197.0 86.029297 66.0 87.007103 131.0 89.021599 999.0 90.026901 532.0 97.032097 66.0 99.010597 56.0 100.008797 66.0 101.0261 262.0 102.023003 131.0 102.957703 56.0 106.018997 56.0 111.004898 56.0 113.024803 406.0 114.028 262.0 115.029701 66.0 119.035698 197.0 120.0298 66.0 129.017593 131.0 131.031906 131.0 132.044205 66.0 141.020493 66.0 142.0504 131.0 143.031998 131.0 144.037201 131.0 149.038605 66.0 160.064896 66.0 161.051407 66.0 162.041 66.0 179.054703 328.0 180.060303 131.0 221.059998 131.0 250.0728 56.0 340.121002 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332084 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run545:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332084 SCANS=10545 57.0345 19.0 59.013802 297.0 65.003304 11.0 71.013802 200.0 72.993103 13.0 75.008698 185.0 85.029503 33.0 87.008797 39.0 89.024399 500.0 91.018997 77.0 96.960098 61.0 96.969704 13.0 99.008797 53.0 101.024498 42.0 108.021797 372.0 113.024597 52.0 119.035103 20.0 123.045197 999.0 129.019394 164.0 131.035095 120.0 136.016693 92.0 149.045593 305.0 151.039993 11.0 159.029999 19.0 177.040497 26.0 195.029999 211.0 195.050995 913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332085 PEPMASS=317.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 110.0372 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-62_NEG:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332085 SCANS=10546 109.030197 12.0 121.030296 10.0 123.045403 22.0 125.0252 17.0 137.024994 12.0 149.024796 42.0 151.040695 26.0 153.019699 103.0 163.040695 12.0 165.019806 98.0 167.035095 42.0 175.040405 15.0 179.035202 35.0 179.108704 11.0 180.111801 21.0 187.039703 23.0 189.056396 15.0 192.0065 12.0 193.014206 149.0 195.030594 136.0 197.119202 14.0 198.122894 39.0 203.071396 86.0 205.051605 136.0 207.030502 204.0 213.057205 21.0 215.035706 31.0 216.041901 10.0 227.070908 30.0 229.051605 42.0 229.0867 10.0 231.0336 37.0 231.066406 211.0 241.107697 14.0 242.113205 38.0 245.083298 354.0 247.061905 343.0 249.077896 23.0 255.067001 85.0 271.062805 25.0 273.039886 18.0 273.078094 359.0 275.058411 10.0 281.044495 17.0 289.073303 999.0 299.056488 88.0 302.043488 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332086 PEPMASS=979.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 650.4048 Da; putative annotation: N/A; putative formula: C37H54N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:5191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332086 SCANS=10547 99.0802 29.0 127.111397 26.0 139.111404 88.0 171.101395 186.0 183.138306 16.0 211.133194 68.0 229.143799 32.0 329.233002 999.0 330.236115 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332087 PEPMASS=208.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 71.9928 Da; putative annotation: N/A; putative formula: CN2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332087 SCANS=10548 106.043198 999.0 107.052597 657.0 112.986298 552.0 118.9935 631.0 119.686203 184.0 123.080299 342.0 123.605301 245.0 136.077698 605.0 162.982895 447.0 167.960693 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332088 PEPMASS=335.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 115.0645 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332088 SCANS=10549 59.012402 353.0 71.012497 28.0 72.991699 11.0 83.012604 13.0 89.0233 221.0 92.658401 15.0 100.038902 292.0 101.023499 324.0 114.054703 999.0 119.033897 451.0 142.049698 45.0 167.020905 23.0 173.091904 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332089 PEPMASS=749.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 454.0752 Da; putative annotation: N/A; putative formula: C22H19N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:11060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332089 SCANS=10550 59.013199 98.0 83.049797 121.0 87.561996 81.0 89.024101 270.0 91.913498 81.0 97.352203 82.0 99.429497 83.0 112.985901 100.0 115.500603 78.0 116.734001 102.0 123.008598 456.0 126.733597 70.0 143.786804 83.0 151.003494 999.0 189.091995 631.0 256.987305 104.0 288.293488 92.0 290.617615 100.0 295.134186 214.0 297.029114 95.0 304.152191 100.0 350.571594 82.0 370.627594 88.0 411.990997 93.0 431.625305 94.0 447.146088 348.0 497.057495 86.0 516.756287 86.0 611.483826 102.0 624.892212 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332090 PEPMASS=765.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 406.1843 Da; putative annotation: N/A; putative formula: C21H31N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332090 SCANS=10551 57.033901 48.0 59.013199 34.0 73.029099 11.0 73.350601 10.0 83.049797 118.0 89.0242 15.0 91.912598 21.0 91.914902 11.0 99.044998 71.0 101.0243 18.0 108.275002 12.0 109.029404 165.0 121.029404 116.0 125.0243 18.0 143.035095 13.0 147.045197 22.0 169.014404 15.0 205.087006 179.0 206.089996 18.0 225.974701 12.0 237.113098 153.0 238.117004 18.0 250.137405 11.0 327.12439 27.0 359.149902 999.0 360.153015 173.0 361.155792 12.0 511.314392 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332091 PEPMASS=699.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.3617 Da; putative annotation: N/A; putative formula: C28H56O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:12431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332091 SCANS=10552 51.752899 239.0 56.971802 205.0 59.012901 757.0 59.6092 204.0 70.617104 260.0 71.0131 598.0 73.028603 253.0 89.023903 999.0 91.913002 553.0 92.921997 213.0 93.901497 214.0 98.9627 248.0 101.024101 870.0 102.574699 234.0 103.219398 230.0 105.961098 239.0 109.302299 259.0 112.985497 300.0 113.0242 602.0 114.192398 242.0 115.651398 237.0 121.380402 254.0 122.336098 220.0 126.187698 224.0 156.145401 249.0 156.463501 238.0 161.045502 310.0 162.095703 239.0 162.508301 229.0 189.266998 259.0 235.941193 292.0 267.904388 322.0 302.513885 293.0 331.125092 264.0 337.151886 289.0 470.951599 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332092 PEPMASS=543.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 120.0209 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332092 SCANS=10553 57.0341 52.0 59.013199 50.0 67.018303 26.0 68.997597 18.0 69.033997 19.0 71.013298 345.0 72.992302 18.0 73.029198 26.0 81.034203 144.0 83.013603 60.0 83.049896 904.0 85.029198 84.0 87.008499 24.0 89.0242 37.0 93.028503 24.0 93.034401 489.0 95.013702 35.0 97.029404 14.0 99.008797 39.0 101.0243 99.0 107.050301 14.0 108.021599 36.0 109.029404 300.0 111.008598 79.0 111.045097 263.0 112.988297 32.0 113.0243 45.0 121.029503 999.0 122.037498 19.0 123.045303 151.0 125.0243 16.0 127.040001 434.0 129.019394 126.0 133.029404 23.0 135.044998 24.0 136.016693 57.0 137.024506 585.0 139.0401 148.0 155.034897 390.0 161.024307 18.0 163.0392 15.0 173.009003 27.0 179.056198 19.0 193.050995 13.0 205.088104 19.0 281.066589 611.0 377.123993 24.0 387.107788 25.0 405.119202 112.0 543.148499 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332093 PEPMASS=498.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 329.0881 Da; putative annotation: N/A; putative formula: C14H15N7O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool8_20230523072411:scan:3362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332093 SCANS=10554 53.988701 20.0 79.054199 18.0 105.033798 24.0 107.049301 88.0 123.044098 456.0 149.023697 143.0 150.030701 23.0 151.039307 999.0 152.042603 65.0 158.978607 24.0 167.033997 136.0 173.0215 78.0 177.001007 26.0 177.018707 529.0 177.031799 17.0 178.022705 28.0 195.029694 26.0 217.010498 88.0 220.6371 83.0 316.123108 19.0 330.788086 18.0 426.277893 20.0 498.143494 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332094 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 230.1154 Da; putative annotation: N/A; putative formula: C11H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run54:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332094 SCANS=10555 71.013802 80.0 73.029404 30.0 83.013802 11.0 85.029404 44.0 89.024399 27.0 99.008904 15.0 101.024399 120.0 112.985703 18.0 113.024498 123.0 119.035004 15.0 139.113007 19.0 143.035095 33.0 150.032303 40.0 159.029907 69.0 161.045593 999.0 161.057693 19.0 165.055801 90.0 165.092194 120.0 173.499695 37.0 179.056396 14.0 183.102707 637.0 183.117096 12.0 195.066299 137.0 202.078796 274.0 202.095795 53.0 202.100494 36.0 202.107605 19.0 207.051193 26.0 235.060898 10.0 271.15509 12.0 298.084991 12.0 310.0849 16.0 313.108398 34.0 325.108307 24.0 327.145111 183.0 343.118805 48.0 345.132385 14.0 345.155609 333.0 355.104309 11.0 361.129486 30.0 373.129486 31.0 391.1026 25.0 391.161011 712.0 391.188507 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332095 PEPMASS=617.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 309.0194 Da; putative annotation: N/A; putative formula: C6H7N5O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332095 SCANS=10556 87.008797 308.0 119.032402 78.0 170.046799 373.0 290.089813 91.0 308.099304 999.0 308.111206 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332096 PEPMASS=543.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 382.2386 Da; putative annotation: N/A; putative formula: C20H35N2O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332096 SCANS=10557 54.9673 31.0 55.019299 35.0 57.034801 51.0 59.014099 697.0 68.647903 29.0 71.014198 763.0 73.0298 321.0 83.014503 146.0 85.0298 317.0 87.009399 39.0 89.024597 291.0 95.014503 86.0 99.009399 93.0 101.024902 999.0 113.024902 573.0 119.035896 135.0 125.025597 63.0 131.035599 42.0 143.035797 52.0 150.074402 28.0 159.029999 66.0 161.046005 358.0 179.057098 53.0 218.338806 29.0 221.066498 36.0 278.841492 34.0 337.1073 31.0 381.230286 320.0 543.28302 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332097 PEPMASS=663.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.4718 Da; putative annotation: N/A; putative formula: C28H60N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:7311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332097 SCANS=10558 52.145401 129.0 52.175301 126.0 53.651501 121.0 58.451401 124.0 59.0126 792.0 59.080601 120.0 59.763802 164.0 61.916801 136.0 63.5182 132.0 71.012604 592.0 76.397903 140.0 78.957802 360.0 85.425598 130.0 86.023499 215.0 89.023102 757.0 97.028099 231.0 99.055099 991.0 101.023102 822.0 104.316704 125.0 113.023102 478.0 119.033699 307.0 137.050507 119.0 138.230301 130.0 141.065903 156.0 152.994904 133.0 154.049896 243.0 161.044403 256.0 179.054001 175.0 213.091202 142.0 214.921204 572.0 227.220795 121.0 241.216003 658.0 244.825104 121.0 255.2323 187.0 269.247803 989.0 270.250397 130.0 325.828888 124.0 349.284912 999.0 350.236389 356.0 377.317596 284.0 523.772583 163.0 587.277283 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332098 PEPMASS=486.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 205.0578 Da; putative annotation: N/A; putative formula: C11H13NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332098 SCANS=10559 135.031601 244.0 199.057999 41.0 201.041397 62.0 214.121704 42.0 234.103195 22.0 281.089691 999.0 486.290588 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332099 PEPMASS=373.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307396 Bergenin (delta mass: 46.0162 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8377:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332099 SCANS=10560 138.035995 43.0 139.040695 55.0 161.022598 41.0 176.0495 38.0 177.028198 21.0 190.030502 77.0 192.013199 88.0 193.013397 45.0 194.024094 51.0 202.032593 33.0 206.017105 79.0 207.0289 432.0 225.035294 36.0 233.005997 39.0 234.013306 93.0 237.039398 32.0 249.041595 172.0 312.051605 283.0 327.0737 999.0 328.270813 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332100 PEPMASS=341.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 162.0081 Da; putative annotation: N/A; putative formula: C5H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332100 SCANS=10561 53.9986 114.0 59.012501 999.0 63.244801 97.0 71.012299 444.0 85.027901 168.0 89.023003 432.0 101.023003 281.0 103.943703 115.0 109.633797 99.0 119.033401 169.0 134.411102 121.0 135.188797 118.0 160.839996 145.0 179.054794 277.0 263.714508 120.0 281.634003 116.0 341.106415 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332101 PEPMASS=473.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 132.0453 Da; putative annotation: N/A; putative formula: C4H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332101 SCANS=10562 57.033798 14.0 59.013199 305.0 69.033997 163.0 70.028801 17.0 71.013 303.0 72.992401 72.0 73.028603 41.0 83.013397 24.0 85.028801 88.0 87.008102 41.0 87.044403 277.0 88.040298 10.0 89.024101 356.0 95.013397 27.0 95.024597 20.0 97.029297 16.0 101.0242 217.0 113.024399 999.0 113.035698 125.0 114.018997 103.0 119.0345 62.0 125.024002 16.0 128.035599 99.0 129.019608 20.0 129.039093 48.0 130.040405 21.0 131.034897 711.0 131.046295 519.0 131.071899 12.0 143.034607 39.0 149.044495 85.0 151.061798 14.0 161.024796 10.0 161.045593 44.0 173.044998 17.0 179.054794 52.0 191.055298 65.0 341.109589 85.0 473.151794 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332102 PEPMASS=540.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 114.0746 Da; putative annotation: N/A; putative formula: CH6N8O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07282018-2:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332102 SCANS=10563 62.965599 10.0 78.959503 925.0 96.971298 83.0 134.049301 851.0 138.977402 12.0 146.986206 13.0 150.981903 10.0 158.925797 999.0 174.981598 85.0 176.940399 18.0 192.992706 44.0 211.005295 62.0 254.949005 13.0 272.959412 667.0 290.970093 10.0 309.168915 13.0 328.047485 655.0 346.055389 222.0 408.014587 315.0 426.025208 308.0 522.202698 10.0 538.345398 11.0 540.053223 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332103 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 278.1523 Da; putative annotation: N/A; putative formula: C11H19N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332103 SCANS=10564 57.033199 150.0 59.012501 590.0 70.211998 41.0 71.012497 397.0 71.105598 46.0 72.991699 237.0 75.007401 157.0 78.1091 47.0 82.094398 47.0 85.028099 888.0 87.007301 116.0 89.023102 146.0 91.805702 65.0 95.012703 189.0 99.0075 285.0 99.043404 84.0 103.002403 91.0 113.023201 955.0 115.0019 68.0 117.018799 53.0 129.018402 71.0 131.034393 53.0 150.067703 127.0 163.0755 200.0 165.091003 147.0 167.106293 73.0 175.024094 129.0 193.035202 172.0 205.122299 67.0 233.154495 999.0 247.133804 63.0 277.145111 424.0 353.864685 66.0 357.453094 58.0 453.178101 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332104 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 102.0109 Da; putative annotation: N/A; putative formula: C7H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332104 SCANS=10565 57.034 12.0 59.013302 32.0 67.018501 29.0 71.0131 35.0 73.028503 13.0 81.033699 10.0 83.0494 11.0 87.044502 11.0 93.034103 194.0 97.029602 14.0 99.0084 10.0 101.060097 322.0 109.029503 62.0 111.008598 26.0 111.045097 52.0 121.029297 34.0 123.0084 28.0 123.044403 12.0 125.0243 171.0 137.024994 60.0 149.0242 19.0 151.003906 21.0 151.039001 17.0 155.034393 46.0 165.018707 60.0 166.026596 85.0 173.045395 999.0 257.046814 28.0 275.054413 193.0 275.114685 79.0 275.149414 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332105 PEPMASS=342.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 163.0632 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332105 SCANS=10566 59.0126 727.0 71.012604 378.0 85.028503 160.0 87.107803 106.0 89.023102 600.0 93.0336 520.0 97.543602 126.0 101.0233 258.0 105.7901 108.0 113.0233 110.0 113.841202 94.0 119.0336 122.0 120.625702 111.0 135.043793 175.0 137.059601 145.0 148.443207 97.0 162.054794 876.0 163.059097 110.0 184.569107 100.0 215.501999 110.0 301.899811 118.0 342.119293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332106 PEPMASS=971.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 630.3773 Da; putative annotation: N/A; putative formula: C37H58O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332106 SCANS=10567 69.033203 24.0 71.012497 324.0 72.991699 33.0 73.028198 43.0 81.0336 24.0 83.012604 25.0 85.028297 84.0 85.999496 12.0 87.007401 40.0 89.023102 478.0 95.012497 28.0 97.028297 27.0 99.007401 28.0 101.023201 368.0 102.026299 13.0 113.023201 236.0 114.026398 14.0 119.033798 239.0 125.023201 199.0 131.033997 43.0 139.039307 12.0 143.033997 67.0 149.044098 17.0 159.029099 19.0 161.024002 74.0 161.044403 136.0 179.055206 101.0 203.055405 17.0 221.066605 130.0 234.369904 12.0 243.673492 12.0 245.065903 26.0 263.077087 49.0 273.735199 12.0 305.086792 15.0 323.098297 452.0 324.10141 53.0 555.368713 27.0 557.386414 16.0 589.372925 35.0 601.37439 192.0 602.38092 66.0 643.987793 11.0 765.422729 17.0 766.422424 13.0 925.480591 999.0 926.483826 514.0 926.670288 24.0 927.490112 43.0 971.476013 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332107 PEPMASS=955.491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 614.3824 Da; putative annotation: N/A; putative formula: C36H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:6702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332107 SCANS=10568 70.340797 20.0 71.012497 427.0 73.028297 49.0 73.557899 20.0 75.001297 26.0 81.033501 29.0 83.012604 26.0 85.028099 82.0 87.007599 44.0 89.023102 594.0 89.028397 52.0 95.012398 30.0 97.028397 33.0 99.007698 39.0 101.023003 375.0 105.644096 28.0 112.984398 60.0 113.023201 187.0 119.033897 274.0 125.023201 204.0 131.033997 61.0 143.033798 72.0 161.0448 124.0 167.804398 25.0 179.055206 116.0 221.066193 140.0 253.6091 28.0 263.077606 47.0 323.098297 599.0 324.101501 59.0 377.165314 28.0 539.371826 42.0 573.379517 54.0 585.378723 778.0 586.382629 213.0 587.396118 729.0 605.366272 41.0 783.627014 34.0 811.091125 32.0 909.484375 999.0 910.487183 492.0 911.500427 194.0 955.49292 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332108 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 184.1604 Da; putative annotation: N/A; putative formula: C15H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332108 SCANS=10569 69.037804 129.0 71.016403 17.0 87.047203 20.0 113.026001 301.0 129.093002 11.0 131.035995 147.0 156.523407 11.0 157.014694 999.0 158.018494 42.0 175.025208 28.0 315.201508 23.0 315.697296 11.0 329.270203 14.0 329.677795 21.0 337.694214 71.0 338.19519 13.0 350.685486 12.0 359.189087 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332109 PEPMASS=654.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 313.1199 Da; putative annotation: N/A; putative formula: C14H24N3O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332109 SCANS=10570 59.0154 32.0 71.014603 23.0 89.025497 130.0 101.028198 124.0 102.028198 14.0 113.033401 15.0 119.038803 15.0 143.035202 58.0 149.022507 84.0 149.037201 34.0 149.044907 151.0 150.046707 177.0 151.061203 68.0 161.043106 157.0 162.042206 17.0 179.054092 423.0 180.054596 74.0 180.069702 37.0 191.050705 57.0 191.061401 19.0 233.070999 42.0 273.038208 68.0 293.087189 24.0 310.118591 73.0 311.086395 799.0 312.059906 24.0 312.07901 388.0 312.099915 582.0 313.0784 24.0 313.094299 182.0 313.117096 668.0 313.170807 49.0 341.110199 999.0 341.132294 38.0 342.091309 51.0 342.11499 380.0 343.11499 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332110 PEPMASS=461.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 120.0421 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332110 SCANS=10571 59.012501 444.0 65.415497 28.0 71.012398 70.0 72.0075 34.0 73.028 41.0 78.957603 65.0 81.282097 29.0 89.022797 55.0 91.799301 44.0 96.958504 54.0 96.9683 58.0 101.022903 96.0 113.034302 52.0 116.926903 30.0 118.049797 65.0 119.0252 46.0 119.0336 999.0 128.033905 117.0 181.461304 36.0 181.520401 33.0 200.705795 31.0 408.841003 39.0 409.217194 36.0 409.442413 42.0 435.911804 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332111 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 240.0847 Da; putative annotation: N/A; putative formula: C8H16O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332111 SCANS=10572 55.017601 24.0 57.033401 25.0 58.004799 15.0 58.5527 13.0 59.011002 22.0 59.0126 404.0 60.991901 11.0 70.438797 10.0 71.012604 477.0 72.991798 18.0 73.028297 194.0 73.030403 20.0 74.324402 12.0 75.007401 14.0 77.537003 10.0 83.012604 79.0 85.025299 15.0 85.028297 184.0 87.007599 72.0 88.986801 90.0 89.023201 388.0 94.379501 11.0 95.012604 52.0 97.028397 56.0 99.007698 48.0 101.0233 829.0 111.007599 13.0 113.0233 503.0 115.038803 40.0 119.033897 140.0 125.0233 62.0 127.038803 16.0 131.033905 42.0 133.049301 17.0 143.033997 123.0 149.045197 13.0 159.029007 32.0 160.461899 11.0 161.044693 376.0 175.060303 27.0 179.055298 79.0 193.071198 808.0 194.117004 11.0 210.494507 11.0 215.779297 167.0 215.792603 64.0 221.066406 30.0 235.082397 61.0 263.077393 14.0 355.124908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332112 PEPMASS=609.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 460.2103 Da; putative annotation: N/A; putative formula: C28H33N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098360_n:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332112 SCANS=10573 51.491001 11.0 57.032902 25.0 59.012402 544.0 59.015301 26.0 62.926601 10.0 71.012299 479.0 72.991501 19.0 73.028 118.0 73.182198 12.0 75.007103 16.0 75.083801 14.0 78.957298 13.0 83.012199 41.0 85.028 84.0 87.007301 44.0 88.341797 12.0 89.022903 543.0 95.012497 14.0 97.028099 26.0 99.007301 140.0 101.022903 456.0 108.083199 12.0 113.022903 158.0 115.038399 35.0 119.033798 119.0 125.023102 56.0 131.0336 195.0 143.033493 70.0 147.080505 35.0 147.296097 13.0 149.044907 79.0 149.059097 89.0 173.044907 23.0 186.270401 13.0 191.055405 89.0 209.047394 13.0 209.078506 144.0 233.066498 28.0 279.139496 17.0 297.149506 122.0 315.160309 999.0 393.612488 14.0 399.160187 46.0 477.213013 480.0 515.104919 13.0 609.255493 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332113 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 144.0424 Da; putative annotation: 3-Hydroxy-3-methylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332113 SCANS=10574 57.033298 82.0 59.012501 18.0 68.3228 12.0 68.326599 11.0 93.032799 33.0 99.043999 92.0 101.023003 42.0 111.0439 43.0 125.023102 17.0 137.023407 45.0 143.033798 15.0 155.033905 130.0 161.044601 999.0 173.044693 636.0 215.055603 62.0 255.087204 15.0 317.054291 38.0 317.088104 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332114 PEPMASS=989.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 648.2121 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332114 SCANS=10575 71.014 598.0 72.993698 30.0 73.029602 191.0 73.688004 21.0 76.430702 26.0 83.014397 126.0 85.030197 154.0 87.009399 119.0 89.025002 574.0 89.366798 23.0 95.014702 95.0 96.840599 26.0 97.030403 234.0 101.025398 969.0 113.025703 384.0 114.937103 22.0 115.041 45.0 119.035896 238.0 121.284897 25.0 125.0252 216.0 131.035599 61.0 143.0345 192.0 153.637894 26.0 158.971603 25.0 161.044495 999.0 163.590393 27.0 179.054199 453.0 221.065796 523.0 263.079407 31.0 323.100586 173.0 341.110107 216.0 383.119904 538.0 485.150513 131.0 503.161713 48.0 527.491821 27.0 545.173828 221.0 707.215881 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332115 PEPMASS=665.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1033:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332115 SCANS=10576 65.039001 21.0 69.033997 15.0 71.013496 12.0 81.034302 132.0 83.049896 552.0 93.0345 225.0 107.050102 13.0 108.0215 12.0 109.029503 432.0 111.045197 191.0 121.029602 999.0 123.045197 205.0 127.040298 21.0 137.024399 417.0 155.035095 229.0 173.045807 18.0 405.118591 57.0 509.145111 48.0 527.155029 62.0 543.150574 77.0 665.187805 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332116 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 252.0641 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332116 SCANS=10577 51.370201 155.0 51.433899 155.0 54.390099 160.0 59.0126 949.0 71.012497 615.0 72.991699 989.0 73.028099 289.0 77.109901 185.0 85.028 734.0 87.509903 165.0 89.023003 486.0 101.023003 380.0 113.0233 999.0 125.023102 539.0 126.655296 218.0 131.033798 231.0 132.010498 181.0 135.867706 207.0 164.469498 198.0 193.033707 320.0 269.0672 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332117 PEPMASS=489.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 340.1004 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332117 SCANS=10578 53.632599 371.0 58.556301 501.0 59.012699 552.0 60.318001 396.0 71.0131 488.0 75.007797 518.0 89.023399 999.0 101.023399 531.0 113.023598 552.0 131.034195 549.0 149.0448 944.0 210.998398 425.0 302.182709 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332118 PEPMASS=463.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1735 Da; putative annotation: N/A; putative formula: C16H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332118 SCANS=10579 55.017399 16.0 57.033001 27.0 59.012402 160.0 62.125198 12.0 71.012398 510.0 73.028099 260.0 83.012199 38.0 85.028099 183.0 87.007103 20.0 89.022903 181.0 95.012299 31.0 96.9683 10.0 97.027901 25.0 99.007401 97.0 99.043701 15.0 100.6418 11.0 101.023003 486.0 111.0075 13.0 113.023102 320.0 115.038399 16.0 119.032997 16.0 125.023003 65.0 128.246796 12.0 129.017899 17.0 131.0336 45.0 143.033493 45.0 149.044205 30.0 151.002502 67.0 159.029007 86.0 161.044495 477.0 178.997803 51.0 201.193802 11.0 217.094101 12.0 233.066193 15.0 255.029297 69.0 271.025085 103.0 273.039001 12.0 299.092285 30.0 300.027588 999.0 301.035095 500.0 302.036896 19.0 331.176605 247.0 345.136993 12.0 463.087006 326.0 463.218689 610.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332119 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 129.0433 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332119 SCANS=10580 57.033501 27.0 57.034 36.0 57.034401 35.0 57.034801 25.0 71.013 28.0 71.013496 38.0 71.014099 35.0 71.014702 22.0 72.992104 29.0 72.992699 38.0 72.993301 35.0 72.993896 22.0 75.006599 30.0 75.007202 100.0 75.007896 201.0 75.008499 305.0 75.009102 291.0 75.009697 180.0 75.0103 77.0 79.957397 23.0 85.027298 22.0 85.028 76.0 85.028801 145.0 85.029503 208.0 85.030197 182.0 85.030998 109.0 85.0317 41.0 113.023201 49.0 113.0243 68.0 113.025497 54.0 113.026604 25.0 128.033203 41.0 128.034607 72.0 128.035904 82.0 128.037292 55.0 128.038696 26.0 203.054092 27.0 203.056793 34.0 203.059494 32.0 203.062302 21.0 221.055893 61.0 221.059006 256.0 221.062103 583.0 221.065201 935.0 221.068405 999.0 221.071503 669.0 221.0746 344.0 221.077698 104.0 221.080795 34.0 221.084 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332120 PEPMASS=443.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 222.0733 Da; putative annotation: N/A; putative formula: C12H16P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_posneg:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332120 SCANS=10581 55.018398 28.0 55.0186 24.0 57.033798 32.0 57.034 48.0 57.034302 48.0 57.0345 30.0 71.0131 40.0 71.013397 67.0 71.013603 85.0 71.013901 65.0 71.014198 37.0 72.9925 23.0 72.992798 35.0 72.993103 33.0 75.0075 30.0 75.007797 80.0 75.008102 174.0 75.0084 277.0 75.008797 305.0 75.009102 206.0 75.009399 104.0 75.009697 23.0 85.028397 28.0 85.028801 79.0 85.029099 144.0 85.029503 205.0 85.0299 180.0 85.030296 109.0 85.030602 42.0 87.008698 21.0 87.009003 22.0 95.014099 21.0 113.0233 29.0 113.023903 54.0 113.024399 77.0 113.025002 69.0 113.025597 42.0 203.054199 23.0 203.055496 38.0 203.0569 46.0 203.058304 33.0 221.061005 43.0 221.0625 157.0 221.064102 460.0 221.065598 782.0 221.0672 999.0 221.068695 767.0 221.070297 447.0 221.071899 148.0 221.073395 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332121 PEPMASS=787.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 608.3574 Da; putative annotation: N/A; putative formula: C34H48N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332121 SCANS=10582 59.012798 262.0 66.072304 62.0 67.689102 51.0 70.7798 50.0 71.012802 272.0 72.143997 49.0 73.028503 66.0 73.083397 48.0 81.275398 49.0 85.028198 150.0 85.8666 52.0 89.018501 50.0 89.023102 296.0 92.211502 49.0 101.0233 322.0 105.483299 52.0 113.0233 200.0 119.033897 176.0 293.124786 67.0 460.892487 59.0 480.60379 64.0 510.638397 56.0 563.35968 840.0 607.348877 358.0 787.412476 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332122 PEPMASS=333.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332122 SCANS=10583 58.0047 52.0 59.012501 715.0 68.180199 23.0 71.012497 206.0 72.991798 43.0 73.028099 158.0 85.028099 129.0 87.007301 12.0 89.023102 295.0 89.028702 14.0 101.023102 258.0 103.038696 321.0 119.033798 131.0 127.039001 39.0 145.049805 40.0 163.060104 189.0 169.122498 999.0 333.191986 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332123 PEPMASS=1077.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid (delta mass: 539.302 Da; putative annotation: N/A; putative formula: C29H50NO2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3222:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332123 SCANS=10584 83.050697 10.0 97.065102 18.0 111.081596 62.0 135.0802 10.0 136.0784 10.0 147.049194 16.0 151.077606 62.0 152.077805 12.0 154.085007 17.0 155.070908 13.0 159.0811 32.0 165.127701 12.0 170.114395 12.0 180.063202 18.0 191.107407 111.0 206.151901 13.0 217.121796 21.0 224.165298 75.0 231.140594 31.0 234.1474 23.0 246.190201 13.0 247.172897 10.0 250.145096 141.0 251.128204 20.0 260.127594 19.0 261.134491 12.0 264.197601 17.0 268.156708 500.0 269.15979 46.0 278.141205 45.0 290.177094 105.0 291.160797 24.0 296.151001 32.0 308.187897 256.0 309.195099 12.0 336.185913 15.0 354.195496 14.0 474.249298 34.0 488.264801 23.0 506.275513 164.0 507.283691 11.0 520.289124 55.0 538.302612 999.0 539.304626 168.0 540.302979 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332124 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 72.0207 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332124 SCANS=10585 57.033199 82.0 59.012501 549.0 59.417301 43.0 71.012497 306.0 72.030602 40.0 73.028198 100.0 75.007401 91.0 83.048698 39.0 84.837402 50.0 85.028297 98.0 85.064598 90.0 85.157097 37.0 87.044098 96.0 89.023201 180.0 97.065102 46.0 101.023102 152.0 101.059196 70.0 113.022903 57.0 115.074997 131.0 119.033401 61.0 137.0961 52.0 145.085999 76.0 150.619202 45.0 152.358704 37.0 196.207001 37.0 200.960098 37.0 217.107498 332.0 235.081299 68.0 235.118607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332125 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332125 SCANS=10586 50.716301 22.0 60.978001 27.0 70.987099 52.0 70.990601 28.0 71.2929 29.0 75.007103 28.0 77.0383 30.0 97.028297 68.0 105.033203 113.0 107.049004 245.0 111.043404 40.0 123.043404 96.0 135.043594 153.0 140.590607 28.0 149.060394 39.0 151.038605 62.0 153.054794 180.0 169.582306 26.0 173.206299 27.0 181.033798 62.0 181.049606 999.0 225.0401 218.0 225.113098 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332126 PEPMASS=899.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6'-Sialyl-N-acetyllactosamine (delta mass: 226.2691 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S070:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332126 SCANS=10587 166.018295 54.0 179.055206 53.0 209.043701 185.0 225.016693 95.0 290.089813 251.0 291.089294 53.0 328.988312 56.0 366.946899 54.0 470.149689 141.0 512.159912 64.0 534.142029 144.0 554.172424 85.0 572.183289 273.0 573.184021 103.0 655.218506 86.0 671.18457 59.0 673.228882 999.0 674.230774 281.0 809.157593 108.0 810.129883 88.0 810.184509 69.0 810.280823 386.0 811.274597 245.0 812.32251 78.0 816.304321 58.0 819.233215 105.0 819.275024 122.0 819.302185 112.0 820.295471 112.0 822.108215 77.0 825.255127 53.0 829.232788 51.0 833.246216 66.0 836.230774 57.0 836.28717 59.0 839.221985 52.0 841.175415 51.0 843.292725 72.0 844.156189 57.0 847.160217 52.0 861.193726 83.0 863.240723 58.0 865.316711 79.0 867.263977 57.0 868.265686 115.0 875.212708 58.0 879.218628 53.0 883.202881 72.0 883.288574 69.0 891.252014 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332127 PEPMASS=565.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1931 Da; putative annotation: N/A; putative formula: C24H26N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:10776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332127 SCANS=10588 53.196098 159.0 53.584499 139.0 54.572498 156.0 59.013199 475.0 60.7677 148.0 64.5522 167.0 67.162003 146.0 71.013397 999.0 73.029099 187.0 73.6231 138.0 83.085403 185.0 89.024002 503.0 90.251503 165.0 90.805397 158.0 101.0243 619.0 103.058197 156.0 113.024399 344.0 122.032799 171.0 125.024498 193.0 131.034805 357.0 152.679901 171.0 161.045593 266.0 169.014206 739.0 180.042694 179.0 195.065994 387.0 211.134598 237.0 225.076599 413.0 238.300293 184.0 300.999115 249.0 328.091614 166.0 339.124298 321.0 347.880615 154.0 352.337708 159.0 355.175507 512.0 365.505402 202.0 368.064209 185.0 373.805603 187.0 524.680786 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332128 PEPMASS=234.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332128 SCANS=10589 59.013302 107.0 86.024696 359.0 86.061401 80.0 91.056297 318.0 103.054001 262.0 118.040398 47.0 118.065498 23.0 147.0448 507.0 162.057098 96.0 162.093994 82.0 164.072205 999.0 190.086807 430.0 234.0896 33.0 234.114197 411.0 234.160095 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332129 PEPMASS=322.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 93.8422 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332129 SCANS=10590 41.998699 15.0 78.712502 22.0 78.958702 644.0 96.9692 589.0 111.020302 218.0 136.039307 16.0 138.979507 113.0 150.980896 101.0 162.840195 56.0 162.979294 19.0 164.034805 18.0 192.9888 78.0 211.001404 201.0 262.011993 24.0 280.027313 191.0 323.030396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332130 PEPMASS=379.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309222 Flavonol base + 2O, 1MeO (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332130 SCANS=10591 134.036102 12.0 190.999298 29.0 196.050995 11.0 200.047897 11.0 211.040207 15.0 212.048904 16.0 227.033401 23.0 228.042496 13.0 231.067093 16.0 239.034607 30.0 240.042801 101.0 255.028397 22.0 256.036194 16.0 267.029297 21.0 268.031891 17.0 282.05249 14.0 283.02301 48.0 284.032013 584.0 299.056 999.0 379.013 130.0 379.045502 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332131 PEPMASS=751.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 602.2075 Da; putative annotation: N/A; putative formula: C30H26N12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332131 SCANS=10592 57.5233 173.0 59.012901 341.0 70.625801 177.0 71.012802 880.0 82.723701 192.0 85.028702 331.0 87.922798 224.0 89.0233 716.0 101.0233 233.0 113.0233 952.0 128.034897 619.0 131.033905 787.0 133.410507 187.0 149.0448 207.0 177.764893 178.0 204.695206 197.0 221.860397 311.0 245.062393 235.0 309.120697 825.0 328.054993 215.0 380.754791 200.0 423.150513 557.0 441.160309 999.0 573.202087 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332132 PEPMASS=281.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.0057 Da; putative annotation: N/A; putative formula: C7H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:6612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332132 SCANS=10593 58.912998 24.0 59.013 76.0 71.012901 41.0 73.571602 22.0 85.028603 73.0 88.0392 28.0 89.023399 135.0 94.0289 44.0 97.028397 30.0 101.023499 91.0 110.023697 169.0 112.075897 25.0 113.023598 39.0 124.039001 27.0 130.087097 27.0 134.036697 48.0 149.059601 46.0 150.091202 28.0 163.060303 713.0 175.095306 70.0 192.066101 43.0 193.050095 279.0 193.105606 51.0 219.113998 64.0 223.593201 35.0 235.118393 999.0 237.124298 36.0 253.102905 25.0 266.05661 36.0 281.082611 115.0 281.115112 160.0 281.147888 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332133 PEPMASS=795.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 646.236 Da; putative annotation: N/A; putative formula: C28H30N12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332133 SCANS=10594 59.012798 170.0 71.012802 377.0 78.895798 69.0 89.023499 999.0 101.023697 142.0 113.023598 440.0 128.034103 261.0 131.033997 419.0 149.045197 118.0 173.441696 90.0 191.055801 113.0 220.509003 83.0 220.528595 198.0 245.067795 145.0 291.108704 168.0 309.119507 411.0 406.981812 88.0 423.150604 286.0 427.102997 84.0 441.165009 565.0 573.201477 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332134 PEPMASS=1089.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 748.4513 Da; putative annotation: N/A; putative formula: C40H64N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332134 SCANS=10595 71.015503 30.0 73.030197 33.0 83.013603 39.0 85.029297 165.0 87.008003 24.0 89.024696 127.0 97.029297 61.0 99.010399 43.0 99.045097 462.0 101.024803 478.0 111.009903 44.0 111.045898 54.0 112.011398 17.0 113.024498 569.0 114.029404 26.0 119.0355 101.0 125.024696 184.0 129.021606 47.0 131.035995 64.0 139.041504 26.0 143.034393 216.0 145.0504 23.0 149.046204 21.0 158.020798 19.0 159.029694 133.0 161.0448 999.0 162.049896 37.0 179.055496 406.0 203.058304 25.0 221.067398 189.0 235.082504 32.0 245.067001 81.0 263.077209 234.0 305.0896 134.0 323.098999 362.0 333.251312 32.0 477.323914 44.0 637.40448 22.0 719.44397 20.0 799.450989 62.0 800.452271 17.0 881.487793 137.0 882.490784 35.0 943.48999 284.0 944.482727 83.0 961.503174 152.0 962.506287 48.0 1043.543823 870.0 1044.545288 310.0 1045.55188 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332135 PEPMASS=354.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 244.1065 Da; putative annotation: N/A; putative formula: C12H23O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:8045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332135 SCANS=10596 67.029404 131.0 67.029602 221.0 67.0299 269.0 67.030197 200.0 67.030403 115.0 73.039902 101.0 73.040199 176.0 73.040497 229.0 73.040802 180.0 73.0411 106.0 80.037804 107.0 80.0382 100.0 81.045197 225.0 81.045502 381.0 81.045799 470.0 81.046204 350.0 81.046501 200.0 82.017303 80.0 93.0448 274.0 93.045197 535.0 93.0457 791.0 93.046097 722.0 93.046501 447.0 93.046898 194.0 108.056801 92.0 110.070602 131.0 110.071198 427.0 110.071701 749.0 110.072304 999.0 110.0728 803.0 110.073402 476.0 110.073898 174.0 130.085999 100.0 130.0867 175.0 130.087402 228.0 130.088104 178.0 130.088806 103.0 137.035599 82.0 143.119202 82.0 149.082397 93.0 149.083206 131.0 149.084106 110.0 154.059799 96.0 154.060699 254.0 154.0616 427.0 154.0625 521.0 154.0634 382.0 154.064301 213.0 310.151215 91.0 310.153809 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332136 PEPMASS=222.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 45.9432 Da; putative annotation: N/A; putative formula: C14H19N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332136 SCANS=10597 53.842499 25.0 57.034199 54.0 59.013599 97.0 62.254101 26.0 71.013802 194.0 72.008797 38.0 72.992996 224.0 75.008698 404.0 85.029404 128.0 87.008598 157.0 89.0243 79.0 92.061897 31.0 97.029198 67.0 99.008598 270.0 108.914803 62.0 112.985397 55.0 129.019394 965.0 131.034805 64.0 136.985703 300.0 146.558395 41.0 154.996201 793.0 159.029602 163.0 176.070908 31.0 177.040405 548.0 178.920105 32.0 180.899994 553.0 180.973007 167.0 195.051102 312.0 222.909698 162.0 222.983307 93.0 223.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332137 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 172.0891 Da; putative annotation: N/A; putative formula: C12H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:7290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332137 SCANS=10598 57.034199 20.0 61.988098 13.0 65.003197 13.0 70.867302 22.0 81.0345 199.0 82.037804 12.0 83.013802 119.0 107.013603 12.0 123.045097 368.0 123.054298 13.0 124.048203 22.0 125.016098 12.0 125.024399 148.0 151.003494 27.0 159.081299 28.0 167.034805 999.0 168.0383 76.0 169.065399 16.0 179.035202 17.0 185.097198 100.0 339.123413 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332138 PEPMASS=203.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332138 SCANS=10599 91.175301 11.0 99.925598 29.0 115.920097 14.0 122.742699 12.0 135.239807 12.0 159.032394 32.0 175.051193 999.0 203.046097 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332139 PEPMASS=683.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 522.1851 Da; putative annotation: N/A; putative formula: C27H39O2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332139 SCANS=10600 59.0121 15.0 71.011902 19.0 73.027397 43.0 83.011398 12.0 89.023201 72.0 97.028198 57.0 101.022102 227.0 113.022102 20.0 115.039001 21.0 119.032898 32.0 143.033997 185.0 161.050003 999.0 179.055206 757.0 263.077209 141.0 281.089111 20.0 341.110107 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332140 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 13.9793 Da; putative annotation: N/A; putative formula: H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_3_T10_NEG:scan:5051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332140 SCANS=10601 56.428902 130.0 56.429298 128.0 59.4991 139.0 71.012299 377.0 71.012901 676.0 71.013397 883.0 71.014 666.0 71.014603 366.0 72.991402 288.0 72.991997 607.0 72.992599 917.0 72.993202 829.0 72.993797 494.0 72.9944 185.0 78.958397 138.0 78.959 162.0 78.959702 131.0 79.371201 128.0 79.371902 137.0 85.027702 137.0 85.028397 269.0 85.029198 354.0 85.0299 325.0 85.030701 206.0 89.360298 158.0 89.361099 153.0 103.001404 139.0 103.002403 267.0 103.003403 354.0 103.004303 336.0 103.005302 226.0 113.022903 200.0 113.024002 269.0 113.025101 272.0 113.026299 209.0 120.551498 122.0 120.552803 162.0 120.554001 150.0 123.304199 131.0 124.6922 143.0 124.693497 126.0 161.041901 427.0 161.043793 760.0 161.045807 999.0 161.047699 780.0 161.049698 449.0 161.051605 145.0 177.839996 150.0 177.8423 169.0 177.844498 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332141 PEPMASS=389.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 210.1251 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:7902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332141 SCANS=10602 50.112099 33.0 53.253201 34.0 53.292999 35.0 54.968498 46.0 59.0131 999.0 66.466797 42.0 71.013298 392.0 83.013496 50.0 85.028999 84.0 85.152496 43.0 85.585403 45.0 86.044899 42.0 89.024002 447.0 91.913002 87.0 95.013397 78.0 96.959702 243.0 101.0242 447.0 107.013702 57.0 113.024399 289.0 119.034897 227.0 123.008904 82.0 125.024399 300.0 141.707596 44.0 148.137299 52.0 151.003998 82.0 154.957596 44.0 169.014008 429.0 173.615005 57.0 174.723297 49.0 209.117798 315.0 215.266006 50.0 227.128006 51.0 249.040298 61.0 264.612701 65.0 286.93219 47.0 292.309113 50.0 293.029785 142.0 312.383209 45.0 328.576508 53.0 389.181213 691.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332142 PEPMASS=362.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.9439 Da; putative annotation: N/A; putative formula: CO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:6877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332142 SCANS=10603 57.032902 39.0 58.9944 18.0 59.012299 215.0 71.012199 114.0 72.991402 41.0 73.027802 20.0 75.007202 77.0 78.957199 18.0 85.027901 338.0 87.006798 39.0 89.022697 46.0 95.0121 129.0 99.007004 104.0 101.022598 24.0 103.001999 78.0 113.022598 999.0 115.001701 27.0 116.926598 82.0 116.970703 792.0 117.017601 40.0 125.095299 172.0 129.017303 42.0 133.0121 19.0 141.015198 79.0 143.105698 26.0 157.012299 18.0 168.026199 18.0 169.085098 20.0 172.095703 34.0 175.022903 346.0 179.916595 19.0 183.100601 34.0 187.095596 951.0 193.032806 59.0 198.9375 97.0 198.972794 27.0 214.968002 36.0 216.947205 16.0 220.911407 20.0 258.959595 119.0 261.888306 21.0 275.116302 37.0 281.245514 25.0 292.049408 36.0 303.036896 23.0 307.073303 100.0 329.053589 25.0 363.0466 86.0 363.127289 213.0 363.172913 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332143 PEPMASS=561.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:13482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332143 SCANS=10604 59.014099 755.0 71.014099 401.0 85.030403 193.0 89.024902 600.0 101.024696 271.0 113.024803 502.0 119.036301 242.0 143.036606 194.0 243.490402 178.0 402.725189 174.0 503.162811 999.0 525.14093 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332144 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 154.0631 Da; putative annotation: N/A; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:7383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332144 SCANS=10605 59.013199 243.0 63.662701 97.0 71.013298 891.0 73.0289 494.0 83.013397 180.0 85.029099 398.0 90.9646 111.0 91.914803 107.0 95.013802 140.0 99.008499 142.0 101.0242 999.0 109.029404 735.0 112.985497 104.0 113.0242 526.0 115.0037 104.0 118.165199 115.0 123.008797 193.0 124.574203 101.0 125.024399 349.0 129.167007 103.0 131.717697 105.0 134.653397 99.0 141.531601 105.0 145.434204 104.0 151.003601 637.0 152.011307 233.0 153.019394 417.0 159.030106 149.0 161.045502 866.0 163.003601 800.0 169.014099 699.0 177.666504 115.0 178.998703 326.0 185.306503 101.0 190.998703 535.0 191.148407 105.0 203.035202 96.0 206.993607 434.0 208.001602 241.0 227.0354 173.0 231.029297 127.0 232.624496 102.0 241.035095 627.0 252.305801 100.0 255.030502 344.0 269.103088 772.0 270.106415 110.0 273.175598 108.0 287.031403 143.0 299.019989 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332145 PEPMASS=621.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.3389 Da; putative annotation: N/A; putative formula: C28H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332145 SCANS=10606 57.033501 18.0 59.012798 78.0 69.038803 24.0 69.043404 18.0 71.012802 89.0 72.991699 21.0 73.028297 10.0 75.007599 167.0 85.022499 13.0 85.028297 277.0 87.0075 62.0 89.0233 44.0 95.012802 94.0 99.007599 138.0 101.023201 11.0 103.002403 66.0 111.007301 14.0 111.330299 12.0 112.984398 36.0 113.0233 752.0 113.036201 11.0 114.026398 21.0 115.002403 42.0 117.018097 59.0 129.018097 47.0 136.052094 72.0 139.002106 16.0 149.059692 246.0 155.3479 11.0 157.013 34.0 175.023804 271.0 241.117706 13.0 253.068298 11.0 295.264496 53.0 427.318115 21.0 444.322388 30.0 445.33139 874.0 445.405701 11.0 445.518494 11.0 446.335114 117.0 559.362 43.0 603.352478 26.0 620.419983 18.0 621.363281 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332146 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332146 SCANS=10607 50.9133 103.0 52.316799 100.0 52.458099 108.0 54.973099 98.0 57.967602 93.0 59.0126 308.0 59.506699 99.0 61.876099 104.0 62.325298 115.0 71.012604 308.0 71.769203 95.0 74.566101 120.0 76.039497 118.0 79.469902 121.0 85.113503 108.0 89.023201 651.0 94.212601 138.0 97.185799 130.0 101.0233 633.0 108.588097 104.0 113.023201 332.0 118.588898 116.0 119.033897 388.0 120.039398 117.0 125.023598 164.0 126.611298 118.0 161.0448 193.0 163.539398 106.0 178.131805 107.0 179.055496 180.0 193.071198 290.0 220.919601 601.0 220.934799 207.0 220.944901 264.0 220.954697 243.0 220.964005 165.0 230.953506 122.0 285.052399 118.0 355.124695 196.0 517.177124 999.0 548.931274 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332147 PEPMASS=553.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 374.0979 Da; putative annotation: N/A; putative formula: C16H26N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332147 SCANS=10608 57.034401 23.0 57.465401 47.0 59.013699 351.0 71.013901 338.0 72.993202 76.0 73.029602 64.0 78.959099 159.0 83.014 62.0 85.029602 137.0 87.008797 165.0 89.024597 413.0 95.014 32.0 96.960197 950.0 96.969902 73.0 97.029602 31.0 98.060997 33.0 98.9561 45.0 99.008797 76.0 100.040604 63.0 101.024498 459.0 103.920303 24.0 109.029701 24.0 110.976097 39.0 111.009003 25.0 113.024597 496.0 117.0196 26.0 119.035103 203.0 125.024696 51.0 126.056396 25.0 127.040398 23.0 129.019501 50.0 131.035095 39.0 139.040405 37.0 142.051193 28.0 143.035507 112.0 145.051193 26.0 149.045807 26.0 152.071899 23.0 159.030594 30.0 161.045898 220.0 170.046295 56.0 179.056503 197.0 193.036102 25.0 193.072205 177.0 221.066895 66.0 263.077515 31.0 355.125214 326.0 517.177612 999.0 553.10968 60.0 553.153198 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332148 PEPMASS=1023.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of picroside II (delta mass: 512.1713 Da; putative annotation: N/A; putative formula: C26H29N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8486:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332148 SCANS=10609 81.034401 14.0 85.030197 28.0 97.033699 11.0 107.013 20.0 108.022499 11.0 111.009697 34.0 113.026604 16.0 123.0467 147.0 124.020897 26.0 125.023201 35.0 136.018906 19.0 145.029297 20.0 151.004395 40.0 151.039505 54.0 152.010696 56.0 153.014206 11.0 163.0392 36.0 166.024994 30.0 167.034607 691.0 168.041397 16.0 181.050797 30.0 189.055801 15.0 192.042892 49.0 202.026306 11.0 207.067093 94.0 220.0383 27.0 231.067902 10.0 235.061905 999.0 236.066803 43.0 247.059601 11.0 265.074402 28.0 349.095306 143.0 350.098999 22.0 511.148895 564.0 512.151794 78.0 513.146973 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332149 PEPMASS=547.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 254.1158 Da; putative annotation: N/A; putative formula: C13H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fl_neg:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332149 SCANS=10610 68.7332 27.0 68.873802 33.0 71.012802 65.0 83.330902 34.0 92.217796 77.0 95.877502 35.0 127.075104 44.0 207.138901 38.0 220.145706 109.0 221.153107 592.0 235.131302 56.0 236.103897 999.0 293.174408 304.0 380.629211 43.0 433.568787 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332150 PEPMASS=362.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 174.0796 Da; putative annotation: N/A; putative formula: C10H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_50uM_NEG_02:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332150 SCANS=10611 59.012501 185.0 69.022697 12.0 99.924599 14.0 115.919701 28.0 116.0495 97.0 142.065308 30.0 144.0811 57.0 174.078705 13.0 188.071106 999.0 246.079697 48.0 259.087189 19.0 260.095306 15.0 290.129913 110.0 302.128815 11.0 318.160706 36.0 344.14151 26.0 362.105286 10.0 362.151215 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332151 PEPMASS=363.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:10328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332151 SCANS=10612 50.328201 60.0 51.626999 53.0 52.616402 51.0 54.3242 45.0 55.141701 61.0 55.4841 54.0 60.379601 59.0 60.5308 60.0 60.822201 48.0 62.286999 53.0 62.5354 56.0 62.681801 63.0 63.981602 53.0 65.2146 61.0 67.671501 53.0 68.387703 64.0 83.049797 361.0 89.659798 63.0 93.759804 62.0 97.242203 57.0 97.999702 61.0 103.623398 62.0 108.445396 73.0 109.029404 182.0 109.648102 65.0 112.051903 63.0 121.029503 466.0 123.600098 65.0 127.301399 61.0 130.983795 95.0 135.996002 68.0 147.044998 338.0 158.543304 69.0 158.978302 374.0 164.444901 67.0 171.631805 70.0 179.071304 280.0 205.086807 990.0 206.090607 191.0 226.965897 72.0 327.124115 999.0 328.127411 242.0 361.987091 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332152 PEPMASS=635.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cedeodarin (delta mass: 318.07 Da; putative annotation: N/A; putative formula: C11H14N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_GA2_01_3196:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332152 SCANS=10613 121.030296 27.0 123.044197 13.0 137.017593 14.0 139.0392 357.0 141.022003 13.0 148.054398 13.0 149.022202 25.0 151.0401 19.0 164.051498 11.0 165.018997 53.0 166.026993 48.0 167.035202 30.0 173.065903 10.0 175.040802 11.0 176.873901 10.0 177.017899 91.0 190.027298 11.0 191.030502 12.0 193.013199 128.0 194.023193 21.0 195.025803 14.0 203.073105 11.0 213.059097 46.0 227.067902 13.0 229.087097 17.0 245.074493 23.0 255.058807 23.0 273.075989 132.0 289.070312 189.0 299.057404 493.0 316.561096 13.0 317.066895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332153 PEPMASS=502.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2-(3-Hydroxydodecanoyl)asparaginylglutamamide (delta mass: 46.0021 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3216:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332153 SCANS=10614 96.008202 85.0 125.0317 90.0 142.063004 104.0 155.043594 175.0 180.072296 101.0 181.064102 120.0 198.082199 22.0 223.081894 168.0 240.103607 83.0 241.0923 999.0 244.196503 54.0 282.105896 56.0 282.138 62.0 300.129089 575.0 300.167206 125.0 338.997498 128.0 456.278412 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332154 PEPMASS=275.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of tras-4-Hydroxycinnamic acid sulfate (delta mass: 32.0269 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332154 SCANS=10615 79.955704 24.0 80.963799 44.0 119.048897 195.0 163.039093 999.0 181.049698 59.0 195.065506 15.0 242.996506 214.0 275.023712 19.0 275.116211 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332155 PEPMASS=230.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 61.9053 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_V:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332155 SCANS=10616 59.013 10.0 79.956902 80.0 96.9599 11.0 99.925697 82.0 100.933601 11.0 107.050301 115.0 108.045601 119.0 115.920898 61.0 116.928596 39.0 136.016602 158.0 140.960693 98.0 143.952194 13.0 144.923203 15.0 150.020203 15.0 150.056198 46.0 151.0401 999.0 152.034897 617.0 156.955597 140.0 169.087494 47.0 175.941895 62.0 184.905594 12.0 184.950394 599.0 185.951508 30.0 186.934402 36.0 187.007004 77.0 187.098206 17.0 187.942307 32.0 202.9617 36.0 213.076706 34.0 230.996597 229.0 231.087906 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332156 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 43.9015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:3621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332156 SCANS=10617 92.9254 224.0 92.996399 187.0 108.895798 486.0 121.023399 256.0 122.0373 855.0 137.063797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332157 PEPMASS=253.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 77.9858 Da; putative annotation: N/A; putative formula: C3H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332157 SCANS=10618 57.0331 48.0 59.012299 325.0 61.9869 12.0 71.012299 95.0 72.9916 31.0 73.027802 16.0 75.007202 152.0 76.978401 241.0 78.957603 37.0 80.915199 43.0 80.963501 21.0 85.027901 453.0 87.007103 76.0 89.022797 390.0 95.012199 167.0 96.959 20.0 99.007103 208.0 99.014297 15.0 103.002098 84.0 111.007004 19.0 113.022697 999.0 114.026001 18.0 115.001801 45.0 117.017601 111.0 124.005501 53.0 124.039001 65.0 129.017395 74.0 139.002304 12.0 141.0159 13.0 145.0961 15.0 157.012405 29.0 170.908401 12.0 171.025803 140.0 171.076202 13.0 171.101395 24.0 171.137604 32.0 175.022995 196.0 183.112503 12.0 222.445297 12.0 234.999802 15.0 252.849304 93.0 252.894699 16.0 252.980698 24.0 253.009796 240.0 253.036407 20.0 253.068207 15.0 253.118607 23.0 253.145798 13.0 253.180099 26.0 253.216293 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332158 PEPMASS=266.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Val (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:4615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332158 SCANS=10619 58.0289 86.0 58.029099 186.0 58.029301 295.0 58.029499 317.0 58.029701 212.0 58.0299 106.0 70.028999 36.0 70.029297 67.0 70.029503 95.0 70.0298 82.0 70.030098 49.0 98.023399 61.0 98.023903 158.0 98.0243 263.0 98.024803 314.0 98.025299 227.0 98.025703 126.0 98.026199 39.0 113.034103 86.0 113.034698 195.0 113.035202 313.0 113.035797 339.0 113.0364 229.0 113.037003 118.0 116.069702 97.0 116.070297 335.0 116.0709 663.0 116.071404 999.0 116.071999 952.0 116.072601 602.0 116.073196 277.0 116.073799 78.0 127.086197 53.0 127.086899 98.0 127.087502 140.0 127.088203 123.0 127.088898 75.0 169.098099 36.0 213.085205 38.0 213.0867 68.0 213.088104 93.0 213.0896 77.0 213.091095 46.0 230.109894 45.0 230.111603 137.0 230.113205 233.0 230.114899 297.0 230.116501 227.0 230.118195 132.0 230.119797 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332159 PEPMASS=300.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332159 SCANS=10620 158.023697 396.0 160.039307 25.0 176.034393 337.0 186.018906 225.0 204.029602 15.0 232.061203 999.0 272.041199 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332160 PEPMASS=569.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 372.179 Da; putative annotation: N/A; putative formula: C13H25N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097049_n:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332160 SCANS=10621 58.3204 38.0 59.012402 772.0 71.012299 133.0 73.027802 95.0 85.027901 95.0 87.007103 41.0 87.043701 46.0 96.958504 44.0 97.661003 39.0 98.700104 37.0 101.023003 78.0 111.007896 50.0 112.9841 61.0 113.023201 61.0 115.318001 34.0 120.345497 33.0 121.028198 75.0 123.043999 46.0 125.059601 59.0 137.023697 202.0 137.059799 118.0 138.031006 71.0 139.0392 47.0 139.075607 56.0 151.039398 39.0 153.054901 282.0 153.092102 37.0 155.070801 41.0 159.1017 141.0 169.921707 41.0 179.0345 131.0 179.071701 40.0 181.013107 60.0 182.021896 104.0 183.029602 171.0 189.091904 84.0 195.064804 52.0 197.044998 999.0 197.062607 71.0 197.080994 54.0 239.056305 133.0 258.164886 44.0 269.140686 168.0 289.071991 60.0 371.174591 62.0 389.182709 352.0 495.188995 126.0 509.205414 73.0 537.197021 58.0 569.219482 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332161 PEPMASS=355.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:4715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332161 SCANS=10622 50.2649 33.0 57.033001 83.0 59.012299 51.0 67.770699 37.0 70.463699 36.0 71.012497 39.0 73.027802 81.0 75.598999 39.0 85.028 999.0 87.605301 39.0 92.110497 57.0 102.721298 46.0 129.017807 94.0 147.028595 96.0 149.059692 46.0 157.0121 50.0 159.951004 40.0 191.0186 230.0 209.029602 403.0 231.448502 39.0 246.255402 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332162 PEPMASS=703.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 125.947 Da; putative annotation: N/A; putative formula: CH6O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332162 SCANS=10623 54.574799 13.0 58.004799 14.0 59.012402 49.0 61.987 50.0 64.130302 16.0 83.011803 17.0 104.8386 20.0 107.591202 19.0 117.033302 68.0 125.023102 55.0 173.023193 51.0 175.003098 58.0 283.060791 65.0 289.071899 25.0 293.045807 999.0 293.079712 31.0 294.049408 192.0 311.056305 116.0 312.058685 22.0 413.088898 195.0 414.091492 48.0 414.835785 18.0 577.156982 336.0 578.157288 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332163 PEPMASS=633.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.0398 Da; putative annotation: N/A; putative formula: C14H6N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:10640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332163 SCANS=10624 50.938499 57.0 51.198799 54.0 54.5578 58.0 56.545399 58.0 57.7495 63.0 59.013199 206.0 59.237999 62.0 69.209503 63.0 71.013397 184.0 83.050003 352.0 84.007698 62.0 89.0242 218.0 91.212799 73.0 97.029297 77.0 104.076599 66.0 107.165001 68.0 112.3489 65.0 112.985703 120.0 123.008797 438.0 123.810097 69.0 125.085899 68.0 127.731499 80.0 139.003693 66.0 141.019394 167.0 151.003601 999.0 152.063797 69.0 155.799194 70.0 159.726395 75.0 165.055695 257.0 166.058807 85.0 169.014297 191.0 181.086899 68.0 189.092102 950.0 190.095398 152.0 190.183701 72.0 193.928406 90.0 195.066406 212.0 274.034393 77.0 295.133514 376.0 327.219208 75.0 330.873108 70.0 364.589386 78.0 410.023193 82.0 447.144897 390.0 448.147308 162.0 452.61319 84.0 517.02533 89.0 524.166016 69.0 527.398987 85.0 625.360229 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332164 PEPMASS=913.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304851 Amygdalin (delta mass: 457.1493 Da; putative annotation: N/A; putative formula: C23H27N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_GA8_01_8309:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332164 SCANS=10625 71.013603 44.0 89.023903 61.0 95.013702 74.0 96.206398 24.0 99.024902 18.0 99.042503 29.0 101.022499 100.0 111.018303 35.0 113.027496 45.0 119.035797 64.0 125.023399 127.0 127.038498 17.0 131.036194 80.0 133.029099 29.0 138.084 12.0 139.654099 12.0 143.033905 168.0 145.051605 25.0 145.6436 31.0 147.045807 18.0 149.043304 29.0 159.028503 29.0 161.044296 402.0 162.856201 12.0 167.036102 14.0 179.054703 215.0 184.946396 26.0 187.968201 26.0 188.059097 55.0 189.059998 28.0 202.050003 24.0 203.054504 33.0 221.066895 237.0 231.053406 17.0 245.071198 64.0 263.077087 323.0 263.800598 17.0 294.0242 13.0 294.101501 17.0 305.078308 12.0 309.03241 25.0 312.132996 18.0 323.096985 999.0 324.102203 52.0 455.080597 15.0 455.711395 14.0 456.150696 372.0 457.155609 96.0 457.4505 15.0 874.240417 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332165 PEPMASS=747.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 406.1086 Da; putative annotation: N/A; putative formula: C20H22O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:5901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332165 SCANS=10626 55.939899 23.0 56.617901 26.0 58.005299 71.0 59.013199 298.0 66.455803 29.0 68.486099 27.0 71.013298 999.0 72.9925 90.0 73.029099 68.0 83.011902 48.0 85.029198 127.0 87.008797 220.0 89.024101 714.0 95.013702 43.0 97.029099 81.0 101.024399 635.0 111.007698 36.0 113.0242 362.0 119.035103 125.0 125.024101 137.0 131.034805 43.0 141.016907 267.0 143.035004 109.0 153.016998 247.0 161.0457 44.0 165.016998 159.0 167.033493 41.0 179.056 134.0 195.027695 49.0 203.056305 50.0 221.067093 159.0 225.037399 40.0 243.049194 275.0 340.804413 37.0 341.110199 58.0 363.091492 58.0 383.119202 165.0 405.101593 363.0 443.140594 62.0 443.873688 34.0 507.135986 46.0 665.214111 729.0 687.197205 791.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332166 PEPMASS=310.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 131.0934 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332166 SCANS=10627 59.013401 70.0 71.013397 36.0 89.024597 170.0 101.0215 33.0 113.022797 51.0 119.034401 20.0 129.686707 10.0 130.087204 999.0 131.035004 27.0 143.034195 27.0 154.946793 13.0 161.045807 21.0 179.053604 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332167 PEPMASS=669.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curcumin CollisionEnergy:102040 (delta mass: 302.1645 Da; putative annotation: N/A; putative formula: C18H18N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332167 SCANS=10628 56.1759 20.0 66.917603 23.0 76.7145 24.0 99.447197 25.0 112.984596 34.0 113.505501 28.0 120.080803 130.0 124.0756 172.0 128.729401 28.0 134.036194 370.0 135.0439 67.0 149.059799 999.0 158.036407 94.0 160.015793 119.0 173.060196 610.0 175.039307 727.0 176.0448 28.0 180.001297 25.0 185.670197 29.0 193.050201 56.0 202.027405 44.0 217.050201 519.0 219.089493 66.0 225.178802 38.0 257.167603 58.0 283.096985 31.0 335.853088 32.0 343.16629 191.0 346.137299 29.0 350.141388 30.0 367.11911 633.0 367.161896 53.0 368.122406 45.0 369.146912 92.0 379.1185 65.0 493.233795 43.0 520.214111 35.0 531.613586 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332168 PEPMASS=707.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curcumin CollisionEnergy:102040 (delta mass: 340.1314 Da; putative annotation: N/A; putative formula: C13H28N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332168 SCANS=10629 53.7444 108.0 56.676998 108.0 58.187698 116.0 62.979599 99.0 83.266098 107.0 94.119003 141.0 99.0439 286.0 115.793602 139.0 134.036102 277.0 149.059998 999.0 173.059799 642.0 175.039505 304.0 205.086304 259.0 210.370407 139.0 217.050095 609.0 224.385498 143.0 233.081894 379.0 256.555389 119.0 258.996185 142.0 282.209198 149.0 327.124786 426.0 339.12439 744.0 341.080902 129.0 367.119507 465.0 379.11969 396.0 382.332489 137.0 583.021912 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332169 PEPMASS=313.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 166.9991 Da; putative annotation: N/A; putative formula: C4H10NPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332169 SCANS=10630 52.502602 27.0 54.2458 35.0 59.377701 29.0 61.147499 32.0 71.707199 32.0 72.044899 46.0 74.024399 284.0 75.668098 32.0 80.884697 36.0 84.044899 96.0 93.631798 33.0 98.024399 65.0 99.039902 30.0 99.739403 31.0 104.034897 86.0 104.522797 33.0 116.035103 385.0 128.035095 285.0 137.606003 34.0 143.670807 32.0 146.039093 50.0 146.045502 999.0 147.727203 33.0 173.455902 42.0 173.463303 64.0 180.856995 39.0 191.583496 39.0 233.145905 35.0 241.012695 31.0 268.881409 33.0 279.116608 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332170 PEPMASS=587.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380395-01_C29H42N4O6_5-Carbamimidamido-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanoic acid (delta mass: 46.0094 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8230:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332170 SCANS=10631 174.030197 11.0 185.501999 10.0 274.122101 12.0 290.132385 19.0 455.297211 13.0 480.286407 41.0 497.313904 287.0 540.045471 11.0 540.728577 11.0 541.303223 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332171 PEPMASS=957.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (delta mass: 46.0095 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:4432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332171 SCANS=10632 67.200203 13.0 71.012398 14.0 85.028099 31.0 85.875801 13.0 101.282402 41.0 113.023697 25.0 131.033707 52.0 143.033905 31.0 151.393005 15.0 163.060104 25.0 170.206894 14.0 175.435303 14.0 194.658096 15.0 205.071503 76.0 258.965088 16.0 393.265015 18.0 457.225311 21.0 535.647095 15.0 615.394592 20.0 732.364624 15.0 788.405273 18.0 893.491272 24.0 911.505005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332172 PEPMASS=364.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 189.113 Da; putative annotation: N/A; putative formula: C8H11N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:6205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332172 SCANS=10633 57.0331 45.0 59.012299 255.0 71.012299 63.0 72.991402 23.0 73.028 15.0 75.007202 169.0 83.012398 11.0 85.027901 363.0 87.007202 55.0 89.022797 42.0 95.012199 124.0 99.007103 168.0 103.001999 58.0 107.0485 201.0 111.006798 13.0 113.022598 999.0 115.0019 31.0 116.970299 19.0 117.017502 95.0 118.967796 33.0 124.005798 12.0 129.017502 68.0 157.012299 33.0 164.069397 15.0 172.1073 11.0 175.022903 223.0 188.1064 84.0 200.952896 30.0 201.0233 40.0 243.878799 23.0 258.132385 24.0 261.889709 32.0 265.068695 21.0 282.955109 21.0 283.080109 854.0 364.137695 114.0 364.185699 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332173 PEPMASS=407.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 272.1513 Da; putative annotation: N/A; putative formula: C16H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332173 SCANS=10634 53.013699 15.0 71.012802 34.0 78.957901 14.0 80.964104 581.0 96.959 51.0 108.989799 18.0 164.047699 53.0 177.0177 19.0 177.055405 20.0 179.034302 113.0 203.035095 16.0 224.371002 23.0 231.176102 30.0 242.985596 19.0 254.986603 26.0 273.150085 21.0 275.165009 185.0 276.17041 33.0 289.144897 289.0 289.179504 25.0 290.147003 89.0 290.986786 23.0 292.982788 16.0 302.987 29.0 303.160004 179.0 303.30011 16.0 304.163208 30.0 304.980896 77.0 305.174713 27.0 318.980896 28.0 319.264099 25.0 335.186798 285.0 336.188995 72.0 338.986298 15.0 340.985504 39.0 346.995209 24.0 348.991089 17.0 363.127014 27.0 363.181396 999.0 363.256714 56.0 364.185394 261.0 364.931305 19.0 365.191711 61.0 366.983185 59.0 368.97699 45.0 386.986694 19.0 388.986603 29.0 406.972595 17.0 407.173096 53.0 407.233185 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332174 PEPMASS=805.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 626.3142 Da; putative annotation: N/A; putative formula: C26H54N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332174 SCANS=10635 51.984402 26.0 55.018101 83.0 59.010201 69.0 59.013 991.0 59.015999 39.0 60.130402 32.0 60.256401 28.0 71.0131 709.0 72.992302 38.0 73.028801 139.0 83.013397 74.0 85.024498 34.0 85.028801 235.0 87.008301 85.0 89.023804 500.0 89.4897 62.0 95.013702 76.0 97.029099 51.0 99.008598 52.0 101.024101 541.0 101.443604 32.0 103.414597 31.0 111.503502 34.0 113.0242 366.0 119.034698 258.0 125.0242 127.0 131.035004 48.0 143.034698 94.0 161.045395 140.0 179.055893 268.0 221.066895 227.0 238.984299 37.0 270.025513 36.0 276.342987 34.0 481.262299 138.0 625.30188 55.0 643.314026 154.0 805.369629 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332175 PEPMASS=352.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 263.1846 Da; putative annotation: N/A; putative formula: C11H25N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_1:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332175 SCANS=10636 50.166901 85.0 58.004799 115.0 59.012501 456.0 68.177002 83.0 70.527199 232.0 71.012299 263.0 72.9916 117.0 74.548103 78.0 89.0233 271.0 90.215103 81.0 102.195503 83.0 110.864502 89.0 133.212997 89.0 189.555206 95.0 205.979996 86.0 216.171204 999.0 228.1707 304.0 232.457108 91.0 301.498596 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332176 PEPMASS=547.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 206.0939 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332176 SCANS=10637 53.713501 21.0 58.005402 32.0 59.013199 162.0 71.013298 438.0 72.992599 35.0 81.316902 21.0 85.029099 37.0 87.0084 36.0 89.0242 523.0 94.980698 101.0 101.0242 71.0 106.042397 158.0 113.024399 70.0 119.034897 68.0 124.695 21.0 133.284698 25.0 138.032394 232.0 143.034897 29.0 161.045395 44.0 161.097198 821.0 161.110596 48.0 179.056107 167.0 182.021393 33.0 205.086899 999.0 213.750397 22.0 244.704193 26.0 355.446198 27.0 511.781006 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332177 PEPMASS=421.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 40.0 eV (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332177 SCANS=10638 53.080399 28.0 55.020401 27.0 55.392799 30.0 55.644199 27.0 65.448196 30.0 78.957802 839.0 79.042801 31.0 87.007698 36.0 88.987 50.0 96.959 79.0 96.968399 999.0 100.038902 35.0 104.356102 35.0 112.263199 30.0 113.023201 44.0 128.159302 36.0 138.979004 78.0 144.612595 31.0 152.341797 39.0 172.831604 44.0 172.902603 41.0 199.000793 43.0 219.563095 170.0 219.576096 129.0 241.012405 69.0 246.916504 35.0 259.022095 269.0 301.031586 45.0 311.950714 33.0 372.861786 36.0 421.074402 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332178 PEPMASS=304.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF58_NEG:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332178 SCANS=10639 52.836899 18.0 57.738899 18.0 59.1702 17.0 79.956703 33.0 80.693398 18.0 81.773003 21.0 88.742798 22.0 93.033798 22.0 116.610199 20.0 125.057404 17.0 129.382996 19.0 148.075897 547.0 148.764008 18.0 148.775894 28.0 148.797195 27.0 148.808395 26.0 148.818604 20.0 165.361099 17.0 166.086395 152.0 172.990601 39.0 244.064697 28.0 246.042999 999.0 304.002686 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332179 PEPMASS=388.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 209.1207 Da; putative annotation: N/A; putative formula: C15H15N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332179 SCANS=10640 59.0144 187.0 71.016403 86.0 89.024597 445.0 101.025299 62.0 113.024902 217.0 119.0364 73.0 120.076103 112.0 121.087502 29.0 129.102997 10.0 131.029999 81.0 143.038498 80.0 146.091507 43.0 149.042297 87.0 161.043198 129.0 164.124496 68.0 179.057297 435.0 208.114395 999.0 214.034805 52.0 388.073608 70.0 388.12619 131.0 388.146912 17.0 388.16571 70.0 388.187103 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332180 PEPMASS=278.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:18-1:scan:3657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332180 SCANS=10641 57.798698 31.0 58.9156 35.0 59.014 259.0 61.988499 74.0 67.159897 38.0 71.014099 179.0 72.993202 364.0 73.029602 82.0 85.029404 261.0 89.024498 67.0 101.025002 76.0 103.004097 150.0 113.024696 349.0 120.917198 36.0 129.020203 38.0 131.035507 76.0 143.991898 37.0 157.970703 34.0 178.060394 74.0 193.035706 999.0 193.055298 57.0 196.070694 550.0 214.487106 31.0 219.646606 33.0 264.518005 35.0 278.013214 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332181 PEPMASS=548.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 207.83 Da; putative annotation: N/A; putative formula: H2O-1P2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TS_A_Hilic_Neg:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332181 SCANS=10642 73.0289 286.0 79.388802 74.0 83.539001 62.0 89.023903 287.0 92.565903 71.0 97.028801 106.0 97.598503 59.0 100.372803 82.0 101.023697 495.0 106.3601 66.0 107.677803 58.0 109.6269 65.0 112.984901 314.0 113.023697 157.0 115.039299 97.0 118.322304 74.0 118.4879 62.0 119.034401 74.0 126.149803 64.0 128.780594 67.0 143.034195 201.0 146.322495 77.0 154.966599 61.0 154.9729 333.0 161.044601 999.0 162.8927 144.0 168.988297 133.0 173.403793 515.0 179.055298 292.0 221.065399 389.0 263.076202 97.0 270.230103 73.0 281.086487 117.0 315.792389 68.0 318.978302 273.0 319.980103 159.0 341.107208 261.0 368.973511 92.0 383.117798 599.0 425.12851 179.0 440.861786 65.0 503.157013 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332182 PEPMASS=297.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332182 SCANS=10643 53.321701 34.0 57.0093 37.0 58.493301 37.0 65.111298 42.0 71.012901 48.0 78.640198 45.0 85.028503 595.0 92.475899 44.0 101.023804 45.0 102.274902 47.0 109.187698 37.0 113.869301 38.0 115.002701 70.0 115.460197 48.0 127.372002 40.0 129.018204 73.0 133.013199 274.0 139.564194 36.0 140.248505 45.0 143.098495 55.0 147.029099 65.0 182.488602 51.0 191.019104 254.0 209.029495 999.0 218.324799 65.0 218.679504 43.0 241.497299 43.0 256.226288 42.0 265.620605 44.0 275.299805 43.0 278.870789 78.0 289.939789 43.0 297.083313 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332183 PEPMASS=251.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332183 SCANS=10644 55.0499 82.0 55.200199 75.0 55.252899 76.0 59.0126 154.0 69.827202 75.0 74.799202 98.0 80.757896 81.0 84.490997 101.0 85.028503 999.0 94.920097 80.0 97.053497 93.0 129.018402 130.0 137.716202 85.0 137.827896 105.0 147.028702 91.0 153.231003 79.0 191.018997 311.0 214.429703 90.0 219.352707 76.0 251.039398 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332184 PEPMASS=362.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl glucuronide; LC-tDDA; CE20 (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332184 SCANS=10645 57.0331 131.0 59.012501 640.0 71.012497 398.0 72.991798 100.0 75.007202 251.0 82.635101 52.0 85.028 652.0 87.007401 145.0 89.023102 157.0 91.803299 70.0 93.378197 49.0 95.012299 183.0 99.007202 219.0 103.001999 48.0 109.028702 50.0 113.023003 469.0 115.002403 87.0 117.017998 119.0 124.006104 81.0 130.064804 71.0 142.065201 186.0 154.022598 51.0 158.059799 414.0 186.055206 999.0 186.070999 101.0 213.086594 52.0 269.508606 55.0 344.341492 55.0 362.161407 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332185 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 254.1155 Da; putative annotation: N/A; putative formula: C13H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332185 SCANS=10646 56.1894 85.0 57.033298 99.0 59.012501 581.0 63.023399 112.0 71.012299 554.0 72.991699 233.0 73.027901 98.0 75.007401 509.0 85.028099 917.0 87.007301 249.0 89.023201 136.0 93.809799 105.0 95.012001 141.0 99.007202 317.0 106.658699 112.0 106.928703 99.0 113.022903 999.0 135.0439 320.0 185.117706 505.0 253.1073 589.0 253.144196 166.0 292.178497 131.0 314.271301 114.0 334.791901 121.0 429.148102 125.0 429.214813 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332186 PEPMASS=863.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 35.9802 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:4036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332186 SCANS=10647 161.044098 12.0 179.062393 19.0 341.117798 36.0 383.120514 57.0 443.132385 30.0 443.147614 20.0 503.14679 54.0 545.172913 174.0 647.206787 37.0 827.26593 722.0 863.247498 999.0 863.344177 127.0 863.385376 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332187 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxyphenylacetic acid - 40.0 eV (delta mass: 118.0262 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332187 SCANS=10648 55.650799 80.0 59.012299 98.0 59.998402 88.0 67.017303 95.0 69.033096 125.0 71.012497 160.0 71.040298 185.0 79.955902 109.0 81.033401 139.0 93.033501 106.0 95.048798 156.0 96.779701 100.0 96.959297 89.0 97.028297 90.0 99.007599 102.0 107.048897 999.0 121.064499 307.0 123.043999 268.0 125.022598 122.0 135.044006 135.0 137.487595 83.0 139.075104 220.0 143.033707 97.0 151.038895 211.0 165.054901 530.0 183.065506 111.0 193.359497 93.0 200.648102 89.0 209.044998 377.0 227.055603 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332188 PEPMASS=305.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ambrosic acid (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332188 SCANS=10649 78.918404 17.0 80.916496 10.0 177.128403 20.0 191.106796 26.0 201.128799 42.0 203.107697 15.0 217.086899 13.0 217.123306 19.0 217.1604 15.0 219.139297 252.0 221.1185 66.0 233.119095 12.0 245.118301 23.0 261.077515 12.0 261.112305 24.0 261.149597 30.0 263.128906 999.0 304.865112 18.0 305.067413 17.0 305.103485 43.0 305.139496 185.0 305.176086 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332189 PEPMASS=212.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 59.0379 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:2738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332189 SCANS=10650 82.029198 444.0 94.1157 222.0 98.830299 172.0 99.0084 288.0 108.0457 204.0 108.610703 146.0 112.040497 202.0 113.615501 223.0 113.624802 174.0 124.039803 166.0 124.076698 722.0 126.056198 257.0 133.794006 169.0 150.056 880.0 150.092606 230.0 153.019196 251.0 168.066895 999.0 194.045197 281.0 198.201797 177.0 212.0569 870.0 212.093399 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332190 PEPMASS=439.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 68.0857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332190 SCANS=10651 56.793701 39.0 59.014198 197.0 60.551498 43.0 62.591499 39.0 63.5914 35.0 66.378899 39.0 69.367996 35.0 71.014297 131.0 73.029999 39.0 75.009399 83.0 85.029999 111.0 89.024696 176.0 99.009499 44.0 101.025002 107.0 113.024902 271.0 119.035004 45.0 121.0299 501.0 131.035294 41.0 138.951996 57.0 149.046204 66.0 179.056198 39.0 222.973602 50.0 231.0522 82.0 249.0625 692.0 309.068787 60.0 353.058685 115.0 371.099701 726.0 393.107391 999.0 393.1745 99.0 395.116089 64.0 411.116302 242.0 439.110107 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332191 PEPMASS=483.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 20.0065 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332191 SCANS=10652 52.071701 68.0 59.0131 262.0 71.013397 511.0 73.0289 222.0 74.024498 78.0 85.029099 206.0 89.0243 127.0 101.0243 441.0 106.760803 80.0 113.024498 337.0 119.388397 92.0 124.017502 85.0 125.024696 154.0 131.034698 96.0 159.029907 121.0 161.045395 847.0 167.035202 108.0 176.866302 90.0 254.577393 78.0 292.941986 92.0 331.176392 999.0 398.010803 91.0 456.005707 93.0 463.217712 980.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332192 PEPMASS=635.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 164.0107 Da; putative annotation: N/A; putative formula: C8H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:7638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332192 SCANS=10653 58.977402 42.0 64.0504 48.0 65.0019 51.0 68.996399 40.0 69.190102 404.0 79.970901 45.0 91.017303 56.0 96.777397 86.0 96.782799 49.0 138.466797 41.0 165.018097 79.0 177.233307 44.0 178.997696 118.0 181.013306 310.0 193.012405 70.0 194.021301 48.0 205.013306 431.0 207.010101 80.0 207.029007 900.0 207.048492 74.0 247.059601 63.0 249.076202 164.0 255.232498 159.0 311.222504 183.0 358.605194 64.0 383.185303 95.0 385.201813 999.0 567.464417 61.0 589.44281 146.0 635.284424 161.0 635.584778 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332193 PEPMASS=521.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 358.1628 Da; putative annotation: N/A; putative formula: C17H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332193 SCANS=10654 71.013802 70.0 73.029404 142.0 83.013802 12.0 85.029404 52.0 87.008698 35.0 87.045097 20.0 89.024399 106.0 96.960098 12.0 101.024399 311.0 103.0401 100.0 109.029701 14.0 113.024597 11.0 115.0401 80.0 117.034599 28.0 119.035004 57.0 119.050301 23.0 125.024498 28.0 127.0401 14.0 131.035004 98.0 135.008896 30.0 143.035004 87.0 145.029602 224.0 145.050705 58.0 150.032303 66.0 161.024506 19.0 163.0401 25.0 163.061203 999.0 163.069107 15.0 163.073502 18.0 165.055695 90.0 167.035004 34.0 202.078796 137.0 202.095901 35.0 202.100601 19.0 205.071793 127.0 223.061401 13.0 235.082199 22.0 265.092987 168.0 307.082489 76.0 307.10379 48.0 325.114014 96.0 344.125793 11.0 359.113708 34.0 359.150085 19.0 443.1203 17.0 475.145386 27.0 475.183105 14.0 475.219086 35.0 521.16687 160.0 521.223999 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332194 PEPMASS=453.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 274.1777 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E1_385:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332194 SCANS=10655 52.1702 106.0 55.349602 130.0 56.045799 144.0 59.013199 999.0 71.013298 509.0 73.0289 269.0 77.756203 130.0 80.497597 136.0 80.742104 126.0 83.013603 161.0 85.029297 344.0 89.023903 165.0 96.110802 137.0 101.0242 903.0 113.024696 177.0 113.340698 141.0 117.248596 143.0 154.445801 131.0 161.044998 175.0 174.415497 148.0 198.869293 164.0 200.665405 137.0 211.646393 151.0 213.542999 137.0 223.700104 158.0 282.955505 159.0 291.181091 913.0 453.235596 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332195 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 62.1094 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332195 SCANS=10656 173.206299 21.0 175.299103 16.0 177.175293 29.0 193.065201 18.0 210.989594 35.0 213.996796 22.0 221.161102 13.0 263.235596 15.0 271.27301 14.0 277.329102 31.0 279.151306 23.0 283.283295 22.0 297.107086 48.0 299.21759 14.0 304.09259 29.0 311.274994 25.0 313.245697 38.0 315.218994 92.0 317.166504 15.0 327.13559 34.0 329.96991 19.0 341.196198 136.0 343.235901 17.0 344.487091 17.0 347.229401 19.0 348.891998 20.0 358.235291 29.0 359.139404 302.0 367.172394 14.0 370.737305 47.0 371.304596 22.0 373.458313 30.0 375.508392 16.0 378.821289 23.0 379.442688 67.0 385.096313 289.0 388.159698 24.0 389.158813 34.0 401.175598 83.0 402.361603 182.0 403.200714 999.0 404.469391 27.0 406.507812 16.0 409.368713 76.0 411.205597 124.0 415.14621 113.0 415.993805 24.0 428.2435 50.0 429.122986 306.0 431.579407 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332196 PEPMASS=229.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 92.0507 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332196 SCANS=10657 53.591301 11.0 56.318802 11.0 57.171101 11.0 62.797798 13.0 69.889397 11.0 69.942802 13.0 76.227699 12.0 87.194603 11.0 92.026497 18.0 93.0298 28.0 95.013802 125.0 96.014099 13.0 96.017097 81.0 97.017799 22.0 108.021599 108.0 109.025002 60.0 110.0252 15.0 124.012299 17.0 128.176697 15.0 132.981201 38.0 136.016495 454.0 137.019806 940.0 138.020599 999.0 142.540802 12.0 148.535004 12.0 160.976105 18.0 167.143997 199.0 183.081207 13.0 185.087708 26.0 191.594696 11.0 211.133804 427.0 214.788193 13.0 229.077194 679.0 229.144302 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332197 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxybenzoic acid (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332197 SCANS=10658 51.4907 55.0 56.4034 60.0 58.8307 59.0 59.941299 53.0 61.036701 66.0 65.038002 61.0 69.827797 280.0 92.691597 62.0 93.033203 710.0 95.048599 88.0 96.780502 98.0 107.048897 320.0 121.019997 84.0 121.028 723.0 123.0438 104.0 128.988693 68.0 130.173706 59.0 133.027893 113.0 137.022507 62.0 149.022903 141.0 151.038803 999.0 165.017502 152.0 186.773804 66.0 195.028503 858.0 195.064804 493.0 195.1017 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332198 PEPMASS=607.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxytetronic acid - 40.0 eV (delta mass: 488.1526 Da; putative annotation: N/A; putative formula: C27H28N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:3633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332198 SCANS=10659 55.0182 10.0 71.013397 14.0 73.028999 21.0 101.024399 59.0 117.019402 14.0 119.034897 999.0 119.049698 41.0 163.039993 40.0 325.093292 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332199 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 166.099 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332199 SCANS=10660 57.034599 198.0 59.0112 38.0 59.013901 549.0 68.995796 442.0 69.0345 27.0 71.014 280.0 72.992996 28.0 73.029701 69.0 78.3517 25.0 78.959099 32.0 81.034798 28.0 83.014099 34.0 85.029503 130.0 87.045197 53.0 89.024498 234.0 91.457703 61.0 91.4636 62.0 95.013802 37.0 98.843498 29.0 99.925903 39.0 100.388298 27.0 101.024597 183.0 112.985901 210.0 113.024597 130.0 116.928802 77.0 117.055702 31.0 119.035004 40.0 123.045097 38.0 125.025002 33.0 125.060799 68.0 127.480301 36.0 135.066406 199.0 139.076904 56.0 143.036102 30.0 161.046204 131.0 179.057007 32.0 182.050903 29.0 183.102905 999.0 190.091507 28.0 200.335297 37.0 212.782104 28.0 216.005402 39.0 279.109985 71.0 297.119385 813.0 333.473206 31.0 473.170197 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332200 PEPMASS=397.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 228.0424 Da; putative annotation: 2,3',4,6-Tetrahydroxybenzophenone; putative formula: C13H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332200 SCANS=10661 57.034 37.0 59.013302 11.0 63.023399 125.0 65.002701 69.0 71.013397 38.0 83.013397 102.0 85.029297 11.0 93.034401 73.0 95.013901 12.0 99.008598 10.0 101.0242 22.0 107.013901 224.0 125.024399 147.0 133.029404 66.0 135.045395 11.0 137.024597 110.0 143.050293 11.0 151.003799 584.0 152.011597 18.0 159.045593 13.0 161.024506 141.0 161.061295 22.0 169.014603 56.0 171.0457 64.0 173.024506 15.0 174.033096 12.0 178.998596 999.0 179.031799 33.0 187.0401 15.0 188.047104 13.0 189.055801 217.0 191.035095 280.0 199.039902 23.0 209.046005 11.0 215.036499 31.0 217.050705 193.0 239.055801 20.0 241.0504 14.0 243.030304 26.0 271.025604 61.0 369.063812 32.0 379.046204 16.0 397.055115 31.0 397.112793 87.0 397.151306 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332201 PEPMASS=315.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 155.0202 Da; putative annotation: N/A; putative formula: C10H5NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332201 SCANS=10662 131.037003 20.0 132.044693 204.0 148.039597 19.0 153.018707 24.0 156.954803 12.0 158.024094 45.0 160.039795 999.0 218.490997 13.0 247.072403 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332202 PEPMASS=771.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 592.3255 Da; putative annotation: N/A; putative formula: C33H52O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332202 SCANS=10663 59.012501 999.0 59.191601 62.0 59.907398 66.0 68.223396 195.0 71.012398 174.0 75.2882 55.0 85.028198 312.0 101.023201 204.0 124.014999 93.0 125.023399 93.0 132.422699 55.0 143.033798 90.0 145.048492 61.0 161.044601 246.0 290.638885 61.0 508.778992 64.0 519.29187 74.0 537.306824 130.0 555.284119 70.0 665.357971 77.0 683.367188 178.0 725.378784 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332203 PEPMASS=883.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 460.1129 Da; putative annotation: N/A; putative formula: C32H17N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run153:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332203 SCANS=10664 71.013397 62.0 73.028999 16.0 79.756104 10.0 83.049896 159.0 85.0289 33.0 93.034302 24.0 99.0084 21.0 101.024399 50.0 109.029503 124.0 111.045097 171.0 113.0242 44.0 121.029503 28.0 123.045197 370.0 137.024506 120.0 145.447296 11.0 155.035004 317.0 158.563797 11.0 161.045502 230.0 178.583298 13.0 202.8414 12.0 273.098602 27.0 285.097809 79.0 317.087585 85.0 393.260101 11.0 423.1297 999.0 431.70929 11.0 439.87149 12.0 492.354614 11.0 525.094116 13.0 541.827026 12.0 561.160095 88.0 618.391174 12.0 847.268127 71.0 883.243286 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332204 PEPMASS=425.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 84.0219 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332204 SCANS=10665 58.182201 211.0 59.012798 808.0 71.012703 483.0 73.028297 427.0 81.869499 213.0 89.023201 752.0 100.596397 214.0 101.023697 392.0 103.399902 245.0 107.616203 233.0 111.007698 394.0 113.023399 390.0 115.067802 256.0 115.241203 210.0 128.034393 999.0 130.086304 311.0 149.044907 314.0 152.107101 344.0 158.537399 219.0 294.417206 231.0 389.174988 248.0 413.122803 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332205 PEPMASS=324.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 131.0767 Da; putative annotation: N/A; putative formula: C6H13NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332205 SCANS=10666 59.013 87.0 71.0131 69.0 72.992401 96.0 73.028801 48.0 75.008102 33.0 79.956802 43.0 80.9645 18.0 85.028999 67.0 87.008301 39.0 89.023903 50.0 95.013397 18.0 99.008499 15.0 101.0242 48.0 103.003502 51.0 106.980698 53.0 113.0243 169.0 124.007202 137.0 131.034805 41.0 132.045303 17.0 133.014008 13.0 146.024796 22.0 147.032394 22.0 148.040405 62.0 152.917297 15.0 157.014206 17.0 160.040298 72.0 163.024094 13.0 174.056107 12.0 175.024506 25.0 188.985703 12.0 193.035202 241.0 194.038895 11.0 306.101715 47.0 323.099487 12.0 324.072998 155.0 324.111694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332206 PEPMASS=1121.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of olivil 4-O-glucopyranoside (delta mass: 584.1978 Da; putative annotation: N/A; putative formula: C23H16N22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8310:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332206 SCANS=10667 122.036201 17.0 146.036499 106.0 161.059601 78.0 164.047195 107.0 165.051895 25.0 175.040604 15.0 176.047607 50.0 179.070206 999.0 180.040405 77.0 180.073303 46.0 190.060898 19.0 191.070694 244.0 195.065201 495.0 196.067993 18.0 207.066101 12.0 297.110291 14.0 327.124512 73.0 345.133301 185.0 346.134613 21.0 357.133301 12.0 375.144409 896.0 376.146606 108.0 537.197327 223.0 538.203613 28.0 583.213318 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332207 PEPMASS=605.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 426.0531 Da; putative annotation: N/A; putative formula: C21H18N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332207 SCANS=10668 55.018902 74.0 57.034698 46.0 58.0061 63.0 59.013901 838.0 69.034698 65.0 71.009499 41.0 71.014 948.0 72.993103 97.0 73.029602 241.0 75.008698 29.0 83.014099 197.0 85.0298 249.0 87.009102 112.0 89.024597 447.0 94.272202 30.0 95.014 83.0 97.029701 237.0 99.008904 46.0 101.024597 730.0 113.024597 347.0 115.040497 57.0 119.034897 183.0 125.023903 42.0 131.035004 42.0 143.035294 206.0 149.0448 26.0 159.029404 35.0 161.030106 27.0 161.045593 999.0 179.050598 628.0 217.7957 25.0 221.046097 630.0 263.040985 186.0 281.048889 59.0 304.832886 35.0 335.251587 33.0 341.062012 41.0 356.983002 25.0 365.059296 122.0 383.066315 524.0 392.775085 25.0 481.489014 28.0 482.993011 29.0 545.093689 529.0 597.259277 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332208 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 176.0324 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332208 SCANS=10669 50.251598 78.0 59.013302 488.0 65.971397 83.0 71.013397 194.0 78.8405 94.0 80.873199 92.0 83.050003 999.0 89.024101 482.0 91.912201 146.0 91.914803 209.0 105.213898 93.0 109.029602 358.0 111.3004 99.0 113.024696 111.0 121.029404 840.0 122.032898 156.0 124.299103 98.0 133.033798 107.0 147.045197 175.0 173.911194 104.0 179.035004 206.0 182.970993 106.0 187.076096 103.0 202.207001 106.0 205.087097 491.0 219.102905 745.0 231.066605 329.0 232.070801 114.0 263.092804 230.0 311.129608 252.0 341.139709 802.0 353.102997 130.0 385.129608 739.0 386.132996 314.0 469.62619 101.0 529.689087 106.0 535.182312 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332209 PEPMASS=397.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tyr-Val (delta mass: 118.0429 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332209 SCANS=10670 50.281799 39.0 53.699799 37.0 56.5341 38.0 69.317101 39.0 79.457497 51.0 88.529701 40.0 107.049301 156.0 111.969299 36.0 116.070801 629.0 119.050003 47.0 127.086601 122.0 129.1026 107.0 130.0867 60.0 132.563904 44.0 134.060196 59.0 138.511703 36.0 155.081894 74.0 173.093002 218.0 218.118301 143.0 235.145996 44.0 279.135193 999.0 280.098206 122.0 397.180908 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332210 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 185.0696 Da; putative annotation: N/A; putative formula: C9H15NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:8_b2t1_Nrp:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332210 SCANS=10671 61.1339 31.0 66.820297 31.0 100.581902 31.0 110.304199 32.0 151.053101 34.0 156.080902 34.0 157.053101 41.0 171.0681 40.0 172.076202 999.0 172.092896 54.0 176.888901 32.0 227.764999 37.0 313.157104 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332211 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.2496 Da; putative annotation: N/A; putative formula: C31H48N2O26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332211 SCANS=10672 71.012398 472.0 72.991798 27.0 73.028099 81.0 83.012398 30.0 85.028099 174.0 87.007301 85.0 89.023003 998.0 95.012398 78.0 97.028 54.0 99.007401 53.0 101.023003 724.0 102.026497 15.0 113.023102 845.0 115.038696 21.0 119.0336 465.0 125.023102 375.0 131.033707 136.0 139.038605 18.0 141.018097 25.0 143.033798 179.0 149.044296 49.0 155.033997 15.0 161.044403 487.0 162.047897 16.0 167.034103 24.0 179.055099 999.0 180.059204 17.0 185.044693 20.0 221.065994 592.0 222.068497 17.0 245.066299 20.0 249.061295 15.0 263.076813 82.0 281.085907 30.0 305.086304 20.0 323.097687 71.0 341.10849 100.0 365.107086 19.0 383.119293 497.0 384.123291 33.0 425.127106 24.0 443.138397 16.0 485.147491 16.0 503.155304 15.0 527.156982 17.0 545.171997 288.0 546.168884 20.0 707.224182 162.0 708.220093 15.0 869.28009 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332212 PEPMASS=635.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 456.2367 Da; putative annotation: N/A; putative formula: C24H40O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332212 SCANS=10673 59.0131 626.0 64.646698 146.0 71.013199 695.0 87.340698 182.0 87.7621 155.0 89.023903 280.0 95.272102 154.0 99.008102 185.0 101.0242 509.0 101.030296 157.0 113.024498 290.0 161.0457 213.0 162.129501 191.0 184.909698 203.0 267.525299 168.0 453.235687 254.0 615.28772 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332213 PEPMASS=557.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 378.2775 Da; putative annotation: N/A; putative formula: C24H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332213 SCANS=10674 54.5811 149.0 59.013 997.0 63.575298 140.0 64.394699 144.0 68.388802 170.0 71.0131 542.0 73.028702 225.0 81.7537 162.0 85.0289 290.0 86.189903 167.0 87.413399 204.0 89.023903 445.0 91.8918 223.0 101.024101 802.0 109.053902 194.0 112.176697 165.0 113.0242 285.0 119.035004 246.0 139.167297 177.0 161.047302 200.0 283.768494 183.0 361.759705 208.0 375.274689 570.0 537.326416 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332214 PEPMASS=226.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 62.0008 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332214 SCANS=10675 51.752602 31.0 53.853199 29.0 55.888901 24.0 60.709 26.0 66.194801 25.0 66.610497 34.0 70.518799 23.0 72.031998 26.0 77.735497 25.0 77.8284 22.0 92.050797 86.0 104.399696 25.0 108.658897 27.0 120.042198 26.0 120.046204 259.0 120.082497 999.0 126.3507 27.0 126.971497 26.0 159.242294 25.0 164.036194 531.0 164.065399 38.0 164.072693 645.0 173.463104 57.0 182.0466 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332215 PEPMASS=239.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 72.0414 Da; putative annotation: N/A; putative formula: C4H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332215 SCANS=10676 50.8722 43.0 50.933498 42.0 55.698002 45.0 59.012199 55.0 65.308899 47.0 74.181801 42.0 74.186401 50.0 76.228302 48.0 78.957603 90.0 80.382698 43.0 86.974998 48.0 91.798203 144.0 108.020302 270.0 109.027603 67.0 114.473099 47.0 121.028702 56.0 123.007301 56.0 123.0439 338.0 137.023193 199.0 137.995697 56.0 151.002106 69.0 151.038696 134.0 152.0103 910.0 158.9245 190.0 163.002808 140.0 165.018799 73.0 167.033798 999.0 181.013199 301.0 181.841904 52.0 181.8582 48.0 181.896194 58.0 195.029099 89.0 224.032898 79.0 238.892395 143.0 239.055893 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332216 PEPMASS=573.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 424.1593 Da; putative annotation: N/A; putative formula: C28H25O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_22_HILICneg:scan:10507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332216 SCANS=10677 43.0695 181.0 43.5084 171.0 59.014099 438.0 71.014198 715.0 85.029999 515.0 89.024696 339.0 101.024498 228.0 113.025497 419.0 131.035995 591.0 177.077896 766.0 229.714996 190.0 244.003693 208.0 272.727692 204.0 309.11969 999.0 423.157104 304.0 441.163391 861.0 573.195374 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332217 PEPMASS=315.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332217 SCANS=10678 65.003197 27.0 83.013802 175.0 93.034599 112.0 95.013901 15.0 96.021698 32.0 97.029602 24.0 109.029404 11.0 111.008698 11.0 119.050301 27.0 121.029503 189.0 123.009102 13.0 124.016602 309.0 132.021606 23.0 138.032303 170.0 139.0401 203.0 147.045197 23.0 147.901901 14.0 147.911102 20.0 147.920395 24.0 147.930206 17.0 148.016693 24.0 149.995895 18.0 151.003799 21.0 152.011597 111.0 160.016907 28.0 163.040207 14.0 165.019302 94.0 166.027206 822.0 166.035294 15.0 173.500595 11.0 175.0401 72.0 177.019699 17.0 178.027206 14.0 181.050705 999.0 181.065201 20.0 193.050705 122.0 202.078796 280.0 202.095795 61.0 202.100494 39.0 202.107498 25.0 225.055603 13.0 226.063095 13.0 253.050797 15.0 254.058701 33.0 297.076813 22.0 315.052795 14.0 315.087585 826.0 315.107788 14.0 315.160187 18.0 315.254211 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332218 PEPMASS=289.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305222 Harmine (delta mass: 78.0118 Da; putative annotation: N/A; putative formula: C5H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_15:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332218 SCANS=10679 196.076096 810.0 197.058395 491.0 197.058395 759.0 198.394302 140.0 199.380203 64.0 211.089096 999.0 239.0802 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332219 PEPMASS=807.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 480.2209 Da; putative annotation: N/A; putative formula: C27H28N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332219 SCANS=10680 51.915001 80.0 54.736401 74.0 58.317299 90.0 59.013199 86.0 59.539398 76.0 59.819599 75.0 70.510101 82.0 72.3536 95.0 73.039299 81.0 74.368301 81.0 81.805496 86.0 83.049698 220.0 87.4702 97.0 91.914001 194.0 92.5187 115.0 97.820297 101.0 102.015701 88.0 106.012398 106.0 112.985703 109.0 121.029297 385.0 129.351807 90.0 129.793594 89.0 147.045197 94.0 169.014801 99.0 179.071396 156.0 189.678604 101.0 194.010101 103.0 202.039902 109.0 204.617905 106.0 205.086899 999.0 264.025696 121.0 285.361908 115.0 327.123688 994.0 328.127197 183.0 364.846008 95.0 392.715515 106.0 392.740509 106.0 741.962524 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332220 PEPMASS=916.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 589.2273 Da; putative annotation: N/A; putative formula: C28H35N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:10596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332220 SCANS=10681 50.810501 57.0 54.966 58.0 79.900902 64.0 83.049698 326.0 87.040199 76.0 91.913101 208.0 93.401703 83.0 97.2341 78.0 98.310204 68.0 100.170998 71.0 100.690002 77.0 105.907898 72.0 107.8666 62.0 109.029701 77.0 112.920502 63.0 115.076401 199.0 117.798401 71.0 120.0439 64.0 121.029297 300.0 122.513496 82.0 135.044907 134.0 147.045105 120.0 163.568695 74.0 163.575897 69.0 187.0401 206.0 205.087006 813.0 206.090607 183.0 291.01239 97.0 327.123901 999.0 328.127106 185.0 365.084503 72.0 420.802399 77.0 589.127502 79.0 631.094421 90.0 716.892212 92.0 783.596924 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332221 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 210.053 Da; putative annotation: N/A; putative formula: C10H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:7373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332221 SCANS=10682 59.013199 35.0 71.013496 34.0 85.029297 98.0 89.0242 23.0 91.913399 81.0 93.034401 114.0 99.008598 21.0 101.024597 46.0 111.045303 43.0 113.025002 19.0 125.024696 61.0 137.024597 63.0 150.032394 165.0 151.036194 21.0 155.034897 76.0 164.048401 36.0 165.019501 30.0 165.055496 68.0 169.014297 76.0 173.037796 37.0 173.045502 999.0 174.048706 97.0 177.055603 68.0 190.026993 127.0 191.020401 51.0 191.035599 42.0 191.056107 240.0 191.071304 29.0 194.022293 55.0 203.035507 24.0 205.0504 337.0 205.059204 24.0 207.029694 37.0 209.009399 48.0 209.045593 446.0 210.048996 69.0 217.014008 25.0 219.030197 50.0 221.045807 19.0 223.061707 58.0 231.030396 64.0 235.025406 24.0 235.061203 34.0 249.040604 27.0 251.019806 23.0 251.056503 29.0 263.019714 29.0 287.030792 33.0 370.693207 19.0 383.099091 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332222 PEPMASS=361.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 33.9606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332222 SCANS=10683 50.4753 40.0 60.137798 44.0 73.433899 49.0 74.290901 46.0 78.772202 52.0 83.049896 124.0 85.266701 47.0 87.044899 69.0 91.9132 100.0 104.828796 48.0 109.029602 78.0 109.3713 49.0 113.014198 48.0 118.068398 47.0 121.029701 226.0 130.9841 48.0 135.045303 79.0 146.037399 65.0 147.045395 118.0 147.340698 54.0 158.978806 217.0 161.061203 212.0 177.055801 69.0 201.1138 137.0 202.481201 52.0 203.071503 550.0 204.074799 95.0 205.086807 410.0 207.103195 93.0 315.160492 57.0 325.108185 999.0 325.126312 69.0 326.112213 198.0 327.123901 666.0 327.523407 63.0 361.223114 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332223 PEPMASS=1039.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (delta mass: 520.2304 Da; putative annotation: N/A; putative formula: C25H32N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_RA7_01_3153:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332223 SCANS=10684 113.061996 11.0 141.055405 32.0 215.107697 46.0 241.123993 12.0 245.115097 14.0 253.123993 19.0 263.110413 28.0 263.1409 10.0 264.117493 13.0 269.116486 14.0 271.133789 22.0 279.139404 34.0 281.156097 23.0 285.148895 41.0 297.153198 18.0 303.159088 27.0 307.135895 65.0 313.144104 12.0 325.146088 43.0 331.155914 33.0 339.160187 50.0 343.153809 28.0 357.171295 189.0 358.172089 16.0 361.168213 20.0 363.18161 18.0 375.181396 87.0 385.163086 16.0 391.177704 27.0 403.171509 10.0 417.19339 251.0 418.19751 23.0 435.203613 267.0 436.206512 29.0 459.203308 14.0 477.213287 999.0 478.218689 151.0 519.224487 521.0 520.226379 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332224 PEPMASS=695.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid (delta mass: 348.1579 Da; putative annotation: N/A; putative formula: C12H24N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332224 SCANS=10685 185.0952 14.0 185.132095 30.0 211.114304 36.0 215.1465 14.0 223.152405 105.0 229.087006 14.0 237.128906 18.0 241.160095 222.0 255.100494 46.0 259.167206 12.0 267.134186 16.0 285.15329 27.0 303.12619 99.0 329.141388 449.0 347.152191 999.0 348.153503 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332225 PEPMASS=837.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin B (delta mass: 430.2079 Da; putative annotation: N/A; putative formula: C27H30N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_RG12_01_3194:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332225 SCANS=10686 104.795998 41.0 225.0914 64.0 264.786011 51.0 279.135101 190.0 343.001495 35.0 363.23291 340.0 366.979492 24.0 407.221191 999.0 408.221497 85.0 458.997986 33.0 465.210297 30.0 633.019287 11.0 837.43573 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332226 PEPMASS=623.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.3181 Da; putative annotation: N/A; putative formula: C24H40O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3234:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332226 SCANS=10687 109.032303 37.0 120.3349 47.0 120.910004 32.0 120.999199 35.0 121.029503 32.0 123.363197 11.0 147.044907 67.0 149.307404 12.0 189.095703 153.0 194.164001 18.0 199.039505 59.0 199.068604 43.0 201.111694 186.0 205.088898 319.0 270.021515 27.0 309.109589 28.0 311.127686 999.0 311.222595 556.0 312.136414 46.0 333.102905 29.0 516.210022 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332227 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_U:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332227 SCANS=10688 60.992199 21.0 63.961601 193.0 64.969498 168.0 112.985397 19.0 139.993698 166.0 141.001602 621.0 142.004501 24.0 164.074997 246.0 198.059494 632.0 199.063293 32.0 221.1548 11.0 236.105804 20.0 240.1064 86.0 242.986206 11.0 247.000107 17.0 284.096191 999.0 285.098602 92.0 290.984009 16.0 330.174591 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332228 PEPMASS=576.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 415.2205 Da; putative annotation: N/A; putative formula: C20H33NO8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332228 SCANS=10689 55.018101 46.0 57.033798 39.0 59.0131 414.0 71.013199 748.0 72.992401 17.0 73.0289 310.0 75.008598 12.0 83.013397 92.0 85.028999 271.0 87.008499 38.0 89.024002 391.0 95.013603 48.0 97.029198 39.0 99.008499 118.0 101.024101 999.0 111.008598 17.0 113.0243 418.0 119.034798 144.0 119.764297 10.0 125.023804 54.0 129.019897 23.0 131.034897 29.0 143.034897 103.0 149.044907 11.0 150.636703 11.0 159.029694 67.0 161.031998 23.0 161.045502 462.0 178.730103 11.0 179.056396 38.0 209.155106 45.0 221.066498 19.0 245.067001 23.0 371.207001 348.0 533.260986 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332229 PEPMASS=243.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 63.9617 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:4953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332229 SCANS=10690 69.034103 13.0 71.013397 95.0 73.028999 16.0 79.956902 136.0 80.964798 867.0 87.0084 29.0 94.980598 154.0 95.013702 21.0 97.029404 27.0 101.0242 62.0 122.9758 495.0 125.024498 27.0 127.0401 34.0 134.976105 14.0 152.986298 258.0 164.985992 33.0 182.996704 252.0 206.996994 75.0 225.007294 13.0 243.017899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332230 PEPMASS=453.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 290.1364 Da; putative annotation: N/A; putative formula: C13H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332230 SCANS=10691 71.013802 114.0 72.993103 11.0 73.029503 136.0 83.013802 14.0 85.029503 57.0 87.008797 43.0 87.045197 19.0 89.024399 150.0 95.013802 12.0 101.024498 295.0 103.040199 89.0 113.024498 43.0 115.040199 80.0 119.035103 87.0 125.024498 23.0 131.035095 94.0 137.024399 12.0 143.035095 91.0 145.050797 52.0 161.045593 13.0 163.061295 757.0 165.019394 82.0 171.102707 21.0 173.5009 13.0 179.035202 17.0 179.056107 37.0 180.042999 71.0 195.066406 69.0 202.050507 14.0 202.078796 175.0 205.071793 157.0 225.076904 28.0 235.082794 12.0 243.087296 19.0 261.134186 24.0 265.092987 103.0 307.104004 12.0 325.113892 22.0 407.129303 15.0 407.1922 999.0 453.118591 12.0 453.197815 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332231 PEPMASS=916.581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 596.394 Da; putative annotation: N/A; putative formula: C34H52N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332231 SCANS=10692 107.048897 15.0 130.085999 53.0 161.096298 14.0 163.111603 530.0 191.106506 10.0 208.097198 59.0 218.1548 19.0 276.196808 109.0 320.186615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332232 PEPMASS=1321.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 980.5344 Da; putative annotation: N/A; putative formula: C49H68N14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332232 SCANS=10693 52.113499 80.0 59.012299 459.0 69.148102 103.0 71.012299 686.0 73.164398 125.0 85.028099 310.0 87.007301 102.0 87.444 107.0 89.023003 475.0 91.867996 168.0 92.982697 102.0 97.028 112.0 101.023201 292.0 107.0261 119.0 112.984398 154.0 113.023003 999.0 116.607002 100.0 119.033501 161.0 131.033493 509.0 132.539703 99.0 143.033005 222.0 149.616592 101.0 155.0345 113.0 161.044205 284.0 179.055298 278.0 191.055298 415.0 231.505295 101.0 263.077911 150.0 271.335693 104.0 293.088989 183.0 323.09729 234.0 353.109711 339.0 413.142212 114.0 438.930786 116.0 464.973206 119.0 485.150696 139.0 549.188171 120.0 733.471985 159.0 1083.656616 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332233 PEPMASS=491.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licoricidin (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:3915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332233 SCANS=10694 56.641102 19.0 58.200001 20.0 58.927601 19.0 60.462502 17.0 69.805199 18.0 77.0243 17.0 77.168198 17.0 77.399498 20.0 79.713799 19.0 88.010696 18.0 89.967796 20.0 97.769699 20.0 109.064697 23.0 121.047897 24.0 130.241302 30.0 146.867401 22.0 177.090393 153.0 189.091797 66.0 192.078796 44.0 203.071396 39.0 203.107101 321.0 204.0784 47.0 205.367706 23.0 205.766907 22.0 207.101898 218.0 215.105698 121.0 218.0961 32.0 219.102203 111.0 230.095795 23.0 231.102203 56.0 233.118103 213.0 245.117599 51.0 311.092194 26.0 322.122498 28.0 339.127014 26.0 347.201691 25.0 354.14621 28.0 391.191406 86.0 410.997101 23.0 412.051208 25.0 415.499695 24.0 423.217804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332234 PEPMASS=439.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:4018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332234 SCANS=10695 116.4048 10.0 156.882095 11.0 163.039703 17.0 164.046906 22.0 284.537415 11.0 369.207489 13.0 371.222504 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332235 PEPMASS=949.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 684.4076 Da; putative annotation: N/A; putative formula: C41H56N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332235 SCANS=10696 50.8251 14.0 52.270199 15.0 63.528198 14.0 89.022903 18.0 99.571999 16.0 113.022903 19.0 143.085403 258.0 145.101105 999.0 159.080399 26.0 162.104095 103.0 177.127701 43.0 181.100906 18.0 189.091293 329.0 189.106995 27.0 221.118103 384.0 265.108185 585.0 495.880798 19.0 521.34552 39.0 820.483093 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332236 PEPMASS=157.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2675_neg:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332236 SCANS=10697 52.4687 15.0 54.233299 14.0 56.200401 13.0 59.013302 25.0 65.852997 15.0 72.880501 15.0 74.145699 20.0 82.961403 48.0 83.047501 27.0 83.050102 361.0 87.044601 17.0 87.910202 20.0 89.0243 999.0 95.050102 26.0 96.9599 33.0 100.091599 16.0 100.9534 41.0 105.519501 16.0 112.972298 196.0 112.997597 66.0 113.020798 252.0 113.060799 149.0 113.097099 22.0 114.951599 29.0 116.948502 80.0 127.039803 54.0 128.9673 398.0 130.963196 16.0 139.039795 130.0 139.076202 17.0 144.942993 38.0 156.894806 116.0 156.961807 23.0 156.987503 37.0 157.011307 24.0 157.050598 482.0 157.086899 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332237 PEPMASS=565.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 476.2033 Da; putative annotation: N/A; putative formula: C22H24N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332237 SCANS=10698 57.032799 40.0 57.705601 36.0 57.974201 43.0 59.012402 228.0 63.7873 36.0 69.740898 38.0 70.4534 33.0 71.012299 82.0 73.027802 58.0 78.801102 36.0 78.957497 49.0 80.299103 37.0 87.007401 53.0 87.894302 44.0 89.022903 999.0 95.929199 48.0 96.958603 46.0 101.022903 75.0 113.022598 49.0 138.030701 41.0 139.124603 40.0 143.767105 41.0 153.054398 144.0 164.047104 94.0 167.034103 75.0 182.020996 118.0 183.029297 168.0 197.0448 514.0 208.037903 157.0 223.060593 547.0 237.076599 78.0 252.563507 44.0 288.862091 46.0 309.043488 52.0 327.072205 91.0 341.089508 138.0 373.130615 60.0 415.141113 55.0 565.081421 60.0 565.160278 154.0 565.232178 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332238 PEPMASS=507.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 332.1242 Da; putative annotation: N/A; putative formula: C15H20N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332238 SCANS=10699 56.489899 66.0 57.0331 133.0 59.010101 70.0 59.012501 519.0 61.34 77.0 66.174004 78.0 71.012497 432.0 72.991798 103.0 75.007301 283.0 80.883904 79.0 81.568398 87.0 85.028198 810.0 89.023102 96.0 95.012604 182.0 99.007401 285.0 102.348701 93.0 109.028 110.0 113.023102 715.0 117.017899 110.0 154.063599 81.0 155.963501 92.0 175.024307 174.0 185.996201 87.0 249.929092 110.0 298.507294 99.0 301.069 999.0 316.092987 878.0 322.087891 95.0 331.082397 175.0 331.116608 556.0 331.190002 476.0 334.764008 94.0 507.145294 446.0 507.219391 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332239 PEPMASS=259.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332239 SCANS=10700 50.482498 12.0 57.0331 55.0 61.987 194.0 63.338001 11.0 63.623798 10.0 67.0177 17.0 85.028099 270.0 85.032799 22.0 86.968597 34.0 87.003197 14.0 87.007401 756.0 94.726196 14.0 96.4254 13.0 101.022903 12.0 103.709099 16.0 111.007401 999.0 111.018799 18.0 112.010902 65.0 127.000099 66.0 128.100906 13.0 129.018494 59.0 141.015701 21.0 147.029205 19.0 151.000107 32.0 154.982407 22.0 163.950699 17.0 168.997894 18.0 169.010605 24.0 170.9897 13.0 173.007996 41.0 178.649506 14.0 191.018997 884.0 191.945496 139.0 192.0224 70.0 206.6306 16.0 213.001404 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332240 PEPMASS=644.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 167.0581 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:9491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332240 SCANS=10701 55.916302 53.0 57.0336 62.0 60.9832 70.0 63.919899 57.0 76.756104 65.0 78.938698 58.0 79.925301 60.0 83.049599 422.0 89.024002 76.0 104.445999 69.0 105.6381 75.0 109.029404 153.0 113.5439 68.0 116.861702 78.0 121.029198 663.0 125.509399 70.0 130.828705 75.0 140.012894 66.0 147.045197 116.0 155.149796 77.0 166.050705 208.0 170.596603 78.0 179.071503 112.0 179.388901 81.0 205.0867 999.0 206.090607 131.0 210.450897 99.0 224.274094 96.0 275.533386 85.0 300.730591 88.0 320.730011 71.0 327.123505 886.0 328.127899 126.0 330.850586 81.0 480.933197 76.0 508.182709 96.0 529.979004 86.0 583.093323 85.0 622.316711 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332241 PEPMASS=259.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isopropyl 3-hydroxybenzoate (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_50NEG:scan:4982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332241 SCANS=10702 53.152802 25.0 57.831001 30.0 68.269798 28.0 69.094902 26.0 72.132797 26.0 75.620399 25.0 79.955498 37.0 79.958 584.0 92.027298 107.0 93.0354 43.0 96.9608 72.0 102.949501 131.0 121.436501 30.0 122.128998 29.0 123.009804 282.0 129.154907 30.0 130.067398 458.0 136.017807 90.0 137.025696 266.0 138.382294 31.0 146.939697 112.0 146.962494 42.0 148.774597 52.0 148.783096 47.0 148.801102 58.0 148.809998 40.0 148.818405 30.0 152.481506 29.0 179.072998 999.0 206.632202 30.0 211.522003 57.0 215.0457 78.0 216.983398 126.0 219.033798 356.0 220.847504 150.0 222.844498 309.0 224.565506 81.0 259.012787 240.0 259.031006 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332242 PEPMASS=430.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2H-Indol-2-one, 1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-, (3Z)- (delta mass: 190.2397 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F7_Hand_swab_pre_Cucumber:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332242 SCANS=10703 60.417999 24.0 67.311798 22.0 67.354301 23.0 68.994904 42.0 94.995003 32.0 112.985901 31.0 115.760803 25.0 155.026901 32.0 157.0233 66.0 182.021194 42.0 182.035507 198.0 184.033798 259.0 196.053802 48.0 197.054901 45.0 198.050507 141.0 216.110397 27.0 222.070404 454.0 222.826294 27.0 223.072601 57.0 224.067596 999.0 225.070602 41.0 228.989899 32.0 240.992004 31.0 246.999603 143.0 267.005493 41.0 279.162506 33.0 301.615204 27.0 306.982391 29.0 320.624115 29.0 322.989594 31.0 326.990692 33.0 330.980988 30.0 331.003815 28.0 390.980408 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332243 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:3393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332243 SCANS=10704 51.066898 113.0 55.628899 124.0 59.013199 965.0 60.044102 195.0 71.013199 223.0 89.0242 225.0 101.024002 182.0 103.899101 159.0 104.613998 136.0 107.060997 152.0 113.0242 162.0 129.533295 170.0 130.992599 999.0 145.060699 191.0 148.991806 263.0 151.111298 155.0 159.243103 191.0 175.342194 149.0 176.404495 189.0 192.156296 177.0 194.926804 151.0 195.102402 242.0 196.7565 174.0 228.550095 153.0 239.059799 206.0 239.110199 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332244 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 144.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S020:scan:3578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332244 SCANS=10705 100.079201 58.0 101.0252 21.0 102.0578 160.0 113.025101 41.0 119.036201 32.0 126.057899 37.0 142.052795 74.0 144.067596 336.0 144.079697 47.0 145.049103 50.0 145.067993 45.0 147.066605 75.0 149.049698 43.0 168.080704 75.0 179.059097 21.0 341.10849 999.0 342.035492 23.0 342.112091 150.0 343.118286 39.0 479.110596 85.0 480.188904 26.0 481.156799 43.0 482.175415 51.0 483.13501 89.0 483.191895 34.0 484.168701 174.0 484.187408 25.0 485.137909 34.0 485.153503 52.0 485.180389 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332245 PEPMASS=619.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.1352 Da; putative annotation: N/A; putative formula: C17H28O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332245 SCANS=10706 55.583599 199.0 59.012501 670.0 69.543098 214.0 71.012497 643.0 73.028397 199.0 89.023102 790.0 90.815498 216.0 95.3545 229.0 101.023201 999.0 107.979797 239.0 113.023399 333.0 125.023804 234.0 139.274704 203.0 161.044907 551.0 161.987793 248.0 163.452606 214.0 190.928497 263.0 218.727707 243.0 278.916107 362.0 323.099304 375.0 383.70459 250.0 383.752197 301.0 552.302917 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332246 PEPMASS=601.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332246 SCANS=10707 51.339699 157.0 51.7617 164.0 59.012402 155.0 85.028099 314.0 94.2957 210.0 100.253403 211.0 113.023499 604.0 165.054901 949.0 175.4375 205.0 178.440704 192.0 179.070801 378.0 236.772903 205.0 299.987396 226.0 345.135406 999.0 425.092804 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332247 PEPMASS=445.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 284.1989 Da; putative annotation: N/A; putative formula: C16H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332247 SCANS=10708 68.8368 26.0 71.013802 301.0 73.029404 84.0 74.184097 22.0 83.013901 54.0 83.781601 22.0 85.029503 168.0 87.008797 60.0 89.024399 202.0 99.008904 42.0 101.024399 314.0 113.024498 240.0 119.035103 149.0 119.050201 22.0 121.0298 25.0 131.035004 175.0 131.516296 24.0 134.037399 31.0 135.045197 34.0 143.034897 55.0 147.045197 42.0 147.897995 29.0 147.9077 57.0 147.917603 68.0 147.925903 44.0 147.936096 43.0 149.045303 39.0 159.029907 68.0 160.0168 42.0 161.045593 742.0 173.501404 29.0 179.056198 133.0 201.072006 25.0 201.182098 26.0 202.078796 999.0 202.095901 158.0 202.100494 110.0 202.107407 74.0 204.720795 22.0 219.175705 34.0 221.055603 37.0 221.066803 650.0 255.589905 24.0 266.506409 25.0 283.061401 48.0 297.114014 37.0 399.239105 812.0 428.760712 24.0 445.160004 37.0 445.24469 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332248 PEPMASS=426.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 85.0168 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_H1_H6:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332248 SCANS=10709 59.0742 59.0 65.832497 48.0 71.013199 137.0 78.231003 44.0 79.719299 48.0 80.867401 50.0 84.008797 999.0 89.024101 419.0 97.0289 103.0 101.024002 304.0 102.961403 48.0 113.023598 141.0 119.034302 161.0 161.045105 247.0 173.462799 141.0 179.055893 462.0 221.065796 160.0 268.07489 59.0 409.403107 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332249 PEPMASS=180.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 27.0212 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332249 SCANS=10710 72.991402 81.0 73.358902 85.0 77.012901 219.0 81.044098 210.0 82.028503 238.0 82.039398 102.0 83.023697 190.0 84.0075 184.0 86.935799 94.0 87.090897 88.0 91.028801 299.0 95.023697 741.0 96.0075 243.0 98.0233 310.0 106.039803 155.0 107.023697 99.0 109.039101 999.0 110.023201 406.0 110.034698 139.0 113.034203 214.0 119.023399 214.0 125.034302 233.0 126.018204 196.0 135.018402 195.0 137.034302 384.0 149.529495 97.0 153.029297 457.0 162.030197 111.0 180.040497 230.0 180.077606 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332250 PEPMASS=655.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 458.1946 Da; putative annotation: N/A; putative formula: C28H31N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E7_Bell_pepper:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332250 SCANS=10711 59.0131 33.0 68.994904 28.0 71.013298 86.0 71.049698 61.0 73.028603 14.0 81.034401 13.0 83.013496 15.0 85.028999 47.0 87.008301 13.0 95.013397 34.0 96.993202 13.0 99.0448 16.0 101.024399 60.0 101.054199 12.0 101.060204 291.0 107.050499 25.0 109.029503 32.0 111.0084 26.0 112.985802 68.0 113.024902 49.0 121.029404 109.0 123.008797 89.0 125.0243 13.0 127.003304 15.0 135.044601 37.0 136.988495 14.0 137.025101 202.0 137.034103 13.0 138.031693 74.0 139.002701 24.0 139.039993 28.0 153.019897 13.0 153.055893 217.0 155.034302 45.0 166.998703 60.0 181.014496 170.0 182.021194 223.0 183.029099 133.0 196.038193 35.0 197.044495 702.0 199.077103 48.0 222.089203 65.0 225.041794 40.0 255.102997 25.0 311.042511 12.0 313.144501 999.0 326.067108 116.0 327.069305 14.0 341.087311 615.0 655.232971 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332251 PEPMASS=279.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-Anisic acid (delta mass: 128.0468 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332251 SCANS=10712 59.013302 58.0 61.987202 24.0 71.050499 90.0 80.965401 55.0 81.035698 89.0 82.955704 90.0 85.029999 14.0 87.008598 28.0 93.036102 15.0 95.051804 30.0 96.957199 30.0 107.049004 204.0 108.021698 47.0 109.029297 167.0 121.029099 117.0 121.062302 50.0 123.043602 287.0 127.0383 128.0 134.035797 202.0 135.043503 141.0 135.082993 35.0 136.016006 133.0 136.049301 53.0 137.024094 311.0 137.059006 160.0 141.059799 54.0 148.053207 18.0 149.059296 130.0 151.039001 999.0 153.056 301.0 158.033997 19.0 163.041595 58.0 163.076401 97.0 165.058701 254.0 177.054001 192.0 179.052902 163.0 191.073807 84.0 195.059799 42.0 202.065308 108.0 205.054001 174.0 219.065002 45.0 235.061707 23.0 261.078796 110.0 279.015686 76.0 279.066986 152.0 279.085693 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332252 PEPMASS=310.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 43.8835 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_0ng_2_neg:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332252 SCANS=10713 79.924797 13.0 80.883797 13.0 98.968903 31.0 99.041496 12.0 101.020203 45.0 109.021896 14.0 113.052002 10.0 123.032303 15.0 125.011101 11.0 129.004501 15.0 137.042603 15.0 165.026901 43.0 165.063293 12.0 167.005493 30.0 183.067505 34.0 193.083801 17.0 194.989395 13.0 195.099396 16.0 205.079605 26.0 211.051407 335.0 221.104797 13.0 223.084305 45.0 223.119507 120.0 225.996002 20.0 231.085495 12.0 239.036102 23.0 249.052994 21.0 249.089096 147.0 250.973999 16.0 251.981094 110.0 253.981201 10.0 265.0784 26.0 267.033905 13.0 267.058594 33.0 267.092987 452.0 267.970001 16.0 275.058594 57.0 278.957886 14.0 279.965302 50.0 280.973114 21.0 282.988098 12.0 283.030792 45.0 290.874207 11.0 293.062286 247.0 295.954193 999.0 310.974091 224.0 311.01001 22.0 311.030212 75.0 311.066101 868.0 311.101105 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332253 PEPMASS=573.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 380.1677 Da; putative annotation: N/A; putative formula: C29H20N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ71_neg_1:scan:4531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332253 SCANS=10714 57.033501 93.0 58.395901 79.0 59.013 495.0 69.255997 84.0 71.012802 826.0 72.992203 462.0 73.028503 114.0 75.007698 930.0 78.917503 111.0 80.9161 118.0 85.028603 742.0 87.007599 333.0 89.0233 346.0 94.263298 89.0 95.0131 105.0 96.959297 202.0 99.007599 155.0 100.7799 77.0 101.0233 132.0 101.630402 85.0 103.002502 201.0 113.023399 999.0 117.018501 262.0 126.904297 123.0 152.450104 106.0 159.065201 75.0 186.264206 93.0 193.035004 240.0 225.196106 118.0 225.216003 123.0 536.064087 103.0 573.200989 962.0 573.289124 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332254 PEPMASS=480.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 311.0619 Da; putative annotation: N/A; putative formula: C10H21N3S4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332254 SCANS=10715 51.0047 16.0 64.854301 16.0 76.399498 16.0 76.878403 15.0 107.049004 29.0 123.044098 887.0 124.0476 39.0 130.086304 70.0 149.023407 24.0 151.039093 999.0 152.042007 24.0 177.003296 20.0 177.018402 122.0 179.386902 15.0 181.098007 44.0 195.029602 60.0 209.030807 20.0 217.011398 139.0 224.975906 27.0 224.998199 22.0 297.900208 16.0 325.128387 73.0 328.981689 18.0 369.121307 25.0 391.103699 21.0 406.114807 17.0 412.125885 169.0 413.132294 20.0 461.486389 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332255 PEPMASS=997.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 672.3485 Da; putative annotation: N/A; putative formula: C34H60N2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332255 SCANS=10716 53.297298 35.0 57.289799 31.0 69.180099 33.0 119.050003 94.0 120.2771 41.0 143.100693 44.0 183.012207 581.0 197.025604 42.0 323.242188 46.0 325.184204 999.0 704.6203 52.0 795.06073 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332256 PEPMASS=463.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 314.2114 Da; putative annotation: N/A; putative formula: C18H26N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332256 SCANS=10717 50.8479 131.0 51.575802 126.0 59.014099 819.0 71.014297 675.0 73.0298 205.0 85.030403 231.0 89.024902 672.0 96.267998 126.0 101.025101 716.0 113.025299 266.0 119.035301 190.0 131.035294 157.0 143.035507 125.0 149.046402 355.0 161.046005 179.0 167.808395 113.0 191.0578 160.0 193.621094 131.0 209.119202 314.0 285.043793 178.0 286.045502 218.0 287.046906 260.0 300.029602 999.0 301.035309 624.0 417.250488 230.0 463.090088 370.0 463.253601 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332257 PEPMASS=877.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 536.1401 Da; putative annotation: N/A; putative formula: C23H28N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-1_Neg_high:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332257 SCANS=10718 101.023102 47.0 101.023697 46.0 113.023201 43.0 113.023903 37.0 119.033203 57.0 119.033897 67.0 119.034599 47.0 178.284607 65.0 178.285904 46.0 179.051193 70.0 179.052505 134.0 179.053802 203.0 179.055099 202.0 179.056396 129.0 179.057693 60.0 237.083893 67.0 237.0858 197.0 237.087799 341.0 237.089706 453.0 237.091705 364.0 237.093704 213.0 237.095596 73.0 239.083405 43.0 239.085403 59.0 239.087402 46.0 259.066986 67.0 259.069214 122.0 259.071411 169.0 259.0737 140.0 259.075897 82.0 341.093903 58.0 341.09729 209.0 341.100708 521.0 341.104095 857.0 341.107391 999.0 341.110809 709.0 341.114197 386.0 341.117615 115.0 497.159393 45.0 497.165405 75.0 497.171295 83.0 497.177307 53.0 513.142517 37.0 513.148682 38.0 601.167175 50.0 601.175171 102.0 601.183105 154.0 601.190979 145.0 601.198914 91.0 601.206787 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332258 PEPMASS=1222.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (delta mass: 920.993 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3206:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332258 SCANS=10719 89.723999 27.0 125.0252 150.0 135.041702 18.0 145.019104 11.0 147.007401 17.0 148.018295 33.0 149.026199 193.0 150.379501 15.0 151.001999 228.0 162.815002 11.0 169.007599 25.0 193.013596 107.0 194.020004 20.0 213.059204 21.0 214.060104 21.0 215.036194 34.0 233.001602 16.0 257.041809 22.0 283.02951 109.0 284.027496 46.0 301.036407 999.0 302.044312 68.0 304.168488 16.0 463.083496 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332259 PEPMASS=540.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Lactoylglutathione (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_3:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332259 SCANS=10720 68.445801 109.0 73.767303 106.0 74.032997 108.0 77.174797 117.0 89.226799 100.0 104.999496 126.0 122.170197 107.0 125.034897 206.0 128.034302 701.0 143.044601 296.0 146.044296 329.0 160.005798 189.0 171.040894 244.0 179.044998 135.0 183.6306 106.0 200.057007 252.0 210.089401 223.0 215.065994 344.0 222.479996 110.0 249.055695 164.0 254.077499 540.0 255.079193 104.0 269.748505 117.0 272.087311 799.0 288.066315 190.0 306.078186 999.0 344.108398 306.0 378.099487 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332260 PEPMASS=492.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 211.0944 Da; putative annotation: N/A; putative formula: C11H18NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332260 SCANS=10721 59.014198 11.0 135.031799 213.0 168.033203 28.0 187.023193 24.0 199.055603 23.0 231.050797 16.0 237.102402 27.0 281.088287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332261 PEPMASS=553.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 76.0229 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC2_neg:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332261 SCANS=10722 89.024399 98.0 101.024498 26.0 113.025002 12.0 119.034798 61.0 145.029404 11.0 161.045807 52.0 166.064499 18.0 167.071793 32.0 173.043793 23.0 179.056198 316.0 180.059692 24.0 239.0746 14.0 252.0793 12.0 256.110504 32.0 265.086487 17.0 282.091614 11.0 284.106598 89.0 295.097504 46.0 296.105408 120.0 297.113098 50.0 300.103394 10.0 311.093903 45.0 312.099609 664.0 313.104492 135.0 315.121887 42.0 327.124207 999.0 327.301514 11.0 327.837799 11.0 328.127289 286.0 329.131714 25.0 331.1745 23.0 341.097809 12.0 345.129486 18.0 345.157196 12.0 363.144104 11.0 377.163391 25.0 378.16571 11.0 462.152191 47.0 474.15509 87.0 475.156891 21.0 477.177307 237.0 478.178497 50.0 489.176605 47.0 490.178406 13.0 505.227814 25.0 506.277893 12.0 507.187805 105.0 509.202209 45.0 515.198303 12.0 553.25293 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332262 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 418.2198 Da; putative annotation: N/A; putative formula: C18H22N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332262 SCANS=10723 55.018299 24.0 57.033798 33.0 58.005299 106.0 58.594299 21.0 59.013199 953.0 60.660099 23.0 61.987701 194.0 69.033798 34.0 71.0093 42.0 71.013298 828.0 72.992599 118.0 73.028999 106.0 75.0084 37.0 83.013397 79.0 85.029198 206.0 87.0084 125.0 89.018501 52.0 89.0242 934.0 92.2509 23.0 93.998497 26.0 95.014099 25.0 99.008797 45.0 101.0243 599.0 113.024696 147.0 119.034798 120.0 121.029602 31.0 123.494797 26.0 131.034897 493.0 143.0345 35.0 143.175705 26.0 149.045502 999.0 161.024307 28.0 162.265396 24.0 179.034195 31.0 179.056 26.0 191.056107 177.0 250.551102 26.0 315.180115 84.0 398.987701 27.0 447.223206 863.0 507.369385 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332263 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 116.0106 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332263 SCANS=10724 71.011902 19.0 71.012398 59.0 71.013 116.0 71.013603 175.0 71.014099 170.0 71.014702 108.0 71.015297 50.0 115.000801 29.0 115.0019 58.0 115.003098 88.0 115.004303 86.0 115.005402 55.0 115.006599 26.0 149.022293 21.0 149.024094 25.0 164.042099 55.0 164.044098 150.0 164.046097 251.0 164.048096 307.0 164.050095 226.0 164.052094 128.0 164.054092 40.0 165.050995 19.0 179.0672 30.0 179.069397 51.0 179.071701 61.0 179.074005 45.0 179.076202 25.0 208.031906 29.0 208.034805 49.0 208.037598 64.0 208.040497 50.0 208.043304 29.0 223.044006 21.0 223.047104 29.0 223.050293 95.0 223.053406 328.0 223.056595 657.0 223.059799 999.0 223.062897 966.0 223.066101 615.0 223.069199 288.0 223.072403 82.0 223.0755 27.0 223.078705 22.0 224.058304 30.0 224.061401 52.0 224.064606 67.0 224.067795 52.0 224.070999 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332264 PEPMASS=327.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G7:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332264 SCANS=10725 53.619301 17.0 61.594898 20.0 68.578697 18.0 73.028603 26.0 79.973099 26.0 106.042099 39.0 114.783096 21.0 125.165497 21.0 152.158203 26.0 155.1073 95.0 157.086807 34.0 159.686005 27.0 171.102097 87.0 175.112595 87.0 177.091995 33.0 227.128296 32.0 281.154907 280.0 291.192413 27.0 299.165314 999.0 309.205811 76.0 327.130798 39.0 327.158905 856.0 327.219086 41.0 327.248199 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332265 PEPMASS=679.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 504.3457 Da; putative annotation: N/A; putative formula: C31H52OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332265 SCANS=10726 57.033501 138.0 59.012798 590.0 68.997002 42.0 69.033501 63.0 71.012802 442.0 72.991997 277.0 73.028397 103.0 75.007698 199.0 83.012802 60.0 85.028397 895.0 86.0317 31.0 87.007698 450.0 87.044098 188.0 89.023201 68.0 95.012703 159.0 97.028397 73.0 99.007698 433.0 99.044098 90.0 101.0233 62.0 103.002701 86.0 111.007401 50.0 112.015404 32.0 113.0233 999.0 114.026802 51.0 115.002701 105.0 117.018204 47.0 123.007698 37.0 129.018295 74.0 141.018402 468.0 157.013596 77.0 158.020996 36.0 159.029099 99.0 175.024094 288.0 193.034698 44.0 267.159912 34.0 331.192505 68.0 347.18631 43.0 349.201996 53.0 365.196686 45.0 441.338013 78.0 459.347412 214.0 460.351013 58.0 480.319489 46.0 485.327087 98.0 486.329498 29.0 503.338287 703.0 504.341888 186.0 545.346313 84.0 645.365784 64.0 679.369385 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332266 PEPMASS=261.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nitrotyrosine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332266 SCANS=10727 55.682999 33.0 58.8293 43.0 60.191502 34.0 61.626301 39.0 81.368301 35.0 114.1959 39.0 119.049698 96.0 123.750198 36.0 132.285995 37.0 133.052795 81.0 133.570206 35.0 135.068497 43.0 136.040298 384.0 139.927704 37.0 146.004593 36.0 147.767899 35.0 148.039703 92.0 151.026703 105.0 163.050995 831.0 164.034698 144.0 173.458405 103.0 181.061493 256.0 194.479599 40.0 225.039795 62.0 225.051605 999.0 228.028 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332267 PEPMASS=317.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Midafotel (delta mass: 68.1115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N8_neg_2:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332267 SCANS=10728 57.033401 48.0 59.012699 63.0 63.961498 34.0 71.049301 35.0 73.028503 41.0 78.958199 42.0 79.956398 96.0 80.963898 74.0 96.959198 153.0 98.955101 40.0 99.007599 89.0 121.065102 30.0 123.0802 36.0 154.122803 125.0 185.095703 29.0 187.075394 41.0 187.112305 33.0 193.007507 36.0 201.127396 38.0 215.1082 30.0 219.570694 67.0 219.597 50.0 227.144699 30.0 229.087906 33.0 229.122894 74.0 229.159607 140.0 231.138901 36.0 232.983002 54.0 237.113205 33.0 245.118607 31.0 245.153702 75.0 249.059296 610.0 249.149796 48.0 255.139008 70.0 255.175003 169.0 256.983612 110.0 271.169891 34.0 273.116302 50.0 273.149414 386.0 273.185791 395.0 276.988892 70.0 299.128296 31.0 299.163788 47.0 301.051788 39.0 302.063904 111.0 316.983093 63.0 317.085693 450.0 317.139496 676.0 317.176086 999.0 317.209412 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332268 PEPMASS=635.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 474.17 Da; putative annotation: N/A; putative formula: C22H22N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332268 SCANS=10729 71.014099 613.0 73.0298 172.0 81.035103 41.0 83.014297 62.0 85.030296 51.0 88.041199 388.0 89.0252 422.0 89.617699 38.0 93.755402 36.0 95.014603 61.0 97.030296 235.0 101.025398 999.0 101.031502 60.0 105.6073 33.0 108.415901 35.0 112.649803 31.0 113.025803 571.0 115.041199 51.0 119.036003 159.0 125.0252 52.0 131.035904 49.0 143.034897 88.0 149.044495 44.0 157.167007 36.0 161.044907 628.0 163.924301 35.0 179.054504 341.0 221.066101 475.0 323.099091 141.0 383.119385 157.0 414.404602 40.0 456.343292 42.0 503.1604 63.0 523.927307 38.0 563.859619 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332269 PEPMASS=293.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6,7-dihydroxycoumarin-4-acetate (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:6448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332269 SCANS=10730 51.862 26.0 52.251301 24.0 52.854401 24.0 53.287701 24.0 54.525799 23.0 58.579498 28.0 59.013 70.0 63.159599 25.0 65.949997 27.0 71.013 36.0 73.264999 28.0 86.984802 28.0 89.023804 70.0 92.600601 31.0 101.024101 46.0 112.888603 28.0 117.034401 40.0 123.008797 33.0 124.907501 27.0 128.573303 27.0 145.029495 138.0 161.024307 118.0 162.032394 68.0 163.039795 61.0 169.014694 41.0 173.024094 50.0 182.436707 40.0 189.019196 173.0 190.026901 124.0 196.1595 30.0 205.556702 31.0 217.014099 206.0 230.983398 37.0 231.030106 53.0 233.009003 42.0 249.040298 999.0 250.043793 125.0 256.442993 39.0 278.909485 34.0 293.03009 192.0 293.124207 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332270 PEPMASS=397.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tricin (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332270 SCANS=10731 51.544102 25.0 71.389801 35.0 84.482101 24.0 85.9739 23.0 107.011902 27.0 147.141907 25.0 151.002197 75.0 161.022797 148.0 165.8638 26.0 177.645706 30.0 185.0224 50.0 203.033905 70.0 215.033295 38.0 222.905502 30.0 227.0345 115.0 235.097504 52.0 243.030106 67.0 271.023895 160.0 299.019409 588.0 314.043091 195.0 329.066315 999.0 329.232605 77.0 382.065399 28.0 397.2258 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332271 PEPMASS=421.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC161:scan:548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332271 SCANS=10732 59.012402 131.0 71.012497 96.0 72.962799 21.0 72.991798 26.0 75.007301 53.0 85.028 264.0 87.007401 43.0 89.022697 25.0 91.903702 45.0 91.908501 28.0 95.012299 39.0 99.007202 116.0 103.002403 33.0 113.023003 513.0 117.0177 32.0 129.018204 32.0 132.296906 22.0 157.013504 24.0 158.511597 23.0 162.838501 37.0 164.835693 26.0 170.414993 24.0 175.024506 105.0 177.127502 682.0 177.143005 25.0 302.209412 27.0 353.160889 999.0 354.163513 91.0 377.823792 26.0 386.02301 111.0 415.526703 26.0 421.148895 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332272 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 372.1214 Da; putative annotation: N/A; putative formula: C23H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332272 SCANS=10733 59.013199 999.0 59.828899 136.0 68.134201 161.0 71.013298 691.0 85.029404 217.0 89.024101 978.0 91.211899 145.0 101.0242 390.0 134.460205 169.0 157.812103 173.0 170.841904 191.0 181.675598 151.0 186.502197 157.0 247.210098 171.0 268.231201 151.0 306.546509 164.0 369.215515 157.0 371.112701 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332273 PEPMASS=549.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332273 SCANS=10734 55.404202 32.0 58.772598 35.0 59.012402 149.0 60.088001 27.0 63.018398 31.0 66.846603 33.0 69.593201 33.0 71.012497 510.0 72.9916 37.0 73.028099 78.0 74.061699 29.0 74.555 36.0 85.028099 106.0 89.023201 999.0 99.0075 210.0 99.924202 59.0 101.023201 453.0 113.023201 75.0 113.822403 39.0 115.919601 50.0 116.927299 151.0 119.033501 71.0 125.023697 43.0 131.033997 210.0 149.044495 738.0 161.0448 99.0 167.277405 46.0 191.054993 203.0 221.066406 41.0 251.078598 80.0 311.100006 73.0 315.099915 57.0 318.459595 39.0 336.787109 38.0 351.861206 48.0 415.635406 39.0 503.25351 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332274 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 256.1691 Da; putative annotation: N/A; putative formula: C15H20N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332274 SCANS=10735 58.109299 113.0 59.014099 999.0 66.104202 91.0 71.014198 503.0 71.256401 77.0 72.298599 89.0 73.0298 197.0 85.030197 160.0 89.024902 369.0 101.024696 578.0 113.025398 257.0 119.036201 134.0 156.815399 79.0 156.954193 78.0 161.047104 267.0 162.992096 83.0 215.935303 88.0 220.1315 89.0 246.426804 98.0 385.397186 99.0 389.221588 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332275 PEPMASS=639.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 298.009 Da; putative annotation: N/A; putative formula: C8H11O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332275 SCANS=10736 70.073997 17.0 71.012299 313.0 73.028198 21.0 83.012299 33.0 85.028 53.0 87.007202 35.0 89.022903 711.0 90.984299 37.0 91.943001 27.0 95.012299 34.0 100.968697 51.0 101.022903 235.0 103.625603 23.0 113.023102 244.0 119.033501 240.0 128.033707 33.0 129.017395 20.0 131.0336 36.0 138.801407 20.0 143.033493 79.0 150.996002 47.0 161.044495 79.0 166.991394 37.0 168.952499 60.0 178.990204 47.0 179.054901 281.0 182.013901 61.0 183.976593 38.0 184.984207 35.0 193.007095 37.0 197.038101 35.0 203.393097 19.0 206.985199 22.0 210.0439 46.0 211.971695 98.0 221.002197 72.0 222.009796 42.0 226.994797 109.0 234.980698 40.0 248.997192 54.0 250.0047 60.0 254.990204 31.0 259.108887 19.0 269.006012 64.0 297.001312 157.0 323.094086 28.0 341.108887 999.0 411.114502 135.0 472.512207 20.0 561.73938 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332276 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 360.0826 Da; putative annotation: N/A; putative formula: C15H16N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332276 SCANS=10737 53.670799 63.0 59.012901 176.0 62.506599 57.0 69.270401 62.0 71.012802 366.0 73.028603 73.0 75.193298 61.0 84.489502 60.0 85.028603 92.0 89.023499 586.0 92.927002 99.0 95.012802 70.0 96.167999 65.0 96.959297 139.0 97.028603 77.0 99.007698 61.0 101.020302 70.0 101.023598 283.0 113.023697 691.0 119.034203 275.0 125.023804 194.0 143.034195 182.0 143.109497 67.0 154.756897 66.0 161.044907 692.0 161.169296 73.0 179.055603 999.0 182.374496 87.0 220.652893 220.0 221.066498 241.0 260.872803 86.0 303.356598 155.0 303.37619 153.0 318.832397 78.0 323.098694 199.0 341.108185 234.0 383.119812 411.0 446.333588 67.0 453.97229 67.0 503.161896 94.0 545.173218 423.0 701.192383 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332277 PEPMASS=309.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0264 Da; putative annotation: 3-Hydroxyglutaric acid; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332277 SCANS=10738 51.339802 23.0 56.755001 21.0 57.034 28.0 59.0131 192.0 61.148102 25.0 67.723198 22.0 71.013298 327.0 71.597504 25.0 72.992699 57.0 73.029198 27.0 75.008301 179.0 85.029198 899.0 85.034203 49.0 87.008698 58.0 89.0242 639.0 93.045998 28.0 99.008797 146.0 101.0243 264.0 113.024498 221.0 119.034798 307.0 119.041603 26.0 129.019699 90.0 130.945007 24.0 131.034698 43.0 135.270004 26.0 143.035004 96.0 147.029907 824.0 147.043503 40.0 147.045593 52.0 147.066605 24.0 149.045197 27.0 161.024399 461.0 161.044693 146.0 179.035706 44.0 179.056107 399.0 196.751602 25.0 292.75531 25.0 309.084106 999.0 309.116913 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332278 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 146.0584 Da; putative annotation: D-Quinovose; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_9:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332278 SCANS=10739 55.017899 67.0 57.033298 72.0 59.012798 999.0 69.033501 75.0 71.012703 405.0 72.992302 75.0 73.028397 214.0 73.033897 51.0 75.007698 83.0 77.077599 59.0 80.8144 64.0 80.963799 57.0 83.013 122.0 85.028397 241.0 87.007797 156.0 89.023499 499.0 97.028397 107.0 101.023399 417.0 109.028397 70.0 111.007896 107.0 111.044098 75.0 113.0233 214.0 113.059898 333.0 115.039101 84.0 119.033897 66.0 127.039299 138.0 133.041702 54.0 133.353104 58.0 133.641296 63.0 136.708694 50.0 139.038803 76.0 145.050507 59.0 157.049805 203.0 163.060303 262.0 177.076202 96.0 178.085907 85.0 180.254898 65.0 208.917007 63.0 221.129501 78.0 222.345703 216.0 265.076599 72.0 265.118195 183.0 303.154999 77.0 309.109894 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332279 PEPMASS=519.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.0998 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096911_n:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332279 SCANS=10740 59.012402 444.0 60.916599 73.0 69.925201 56.0 71.012199 281.0 72.991501 155.0 73.028 356.0 75.007301 837.0 77.176102 71.0 83.012398 138.0 85.028 168.0 87.007103 150.0 89.023003 514.0 89.9953 64.0 92.117104 64.0 94.979401 100.0 96.958702 999.0 97.028 79.0 97.094597 60.0 99.0075 101.0 101.023003 552.0 113.023003 286.0 119.034103 135.0 119.234299 77.0 129.018204 356.0 131.033798 127.0 143.0345 99.0 159.029205 124.0 161.044495 227.0 175.807907 71.0 176.900604 263.0 177.039597 591.0 179.055405 162.0 370.154907 81.0 501.080902 79.0 519.154175 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332280 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 220.0731 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332280 SCANS=10741 53.040699 43.0 55.631802 33.0 58.005299 91.0 59.013302 313.0 59.653999 31.0 59.934299 31.0 65.053596 40.0 66.726196 38.0 69.034203 78.0 71.013397 999.0 72.858002 51.0 72.992599 128.0 73.029099 143.0 77.685997 43.0 79.674896 40.0 82.883003 36.0 83.013702 76.0 85.029198 319.0 89.024399 239.0 93.0345 993.0 95.013702 72.0 97.029602 104.0 99.008598 67.0 101.0243 455.0 101.980797 42.0 103.039902 221.0 113.024597 96.0 118.9543 42.0 119.034897 130.0 125.024399 308.0 129.516998 42.0 143.034698 52.0 161.044998 106.0 163.061295 228.0 180.042694 125.0 239.091995 51.0 247.082199 72.0 269.102814 189.0 307.104095 111.0 352.024811 43.0 401.144012 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332281 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 138.0314 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332281 SCANS=10742 55.0182 21.0 59.013302 33.0 69.034203 32.0 71.013397 286.0 71.016998 23.0 72.992699 24.0 73.029099 82.0 81.0345 28.0 83.013496 96.0 83.050003 152.0 85.029198 187.0 87.008904 15.0 89.024101 19.0 93.034599 141.0 95.013603 25.0 95.049797 21.0 97.029503 35.0 99.008698 85.0 101.024498 873.0 107.050697 33.0 109.029602 999.0 111.008797 15.0 111.045197 946.0 113.024498 347.0 119.049896 15.0 121.029602 22.0 121.065697 18.0 123.045303 17.0 125.024597 43.0 125.0616 19.0 127.040001 29.0 131.035004 28.0 133.065994 29.0 135.045395 36.0 137.024399 253.0 142.026794 23.0 143.035294 104.0 149.060806 22.0 155.035202 278.0 159.030304 27.0 161.045807 193.0 163.076706 19.0 165.056107 51.0 177.055801 47.0 217.003494 40.0 253.253494 15.0 255.087402 35.0 299.025208 20.0 299.077789 442.0 299.259613 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332282 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 174.0522 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332282 SCANS=10743 57.937698 11.0 59.0131 114.0 71.013298 327.0 72.992401 14.0 73.028999 148.0 81.034103 12.0 83.013397 16.0 83.049698 14.0 85.029198 106.0 87.0084 29.0 89.024101 285.0 93.034401 158.0 95.013496 67.0 97.029297 41.0 99.008499 48.0 99.044899 41.0 101.024399 207.0 109.0289 23.0 111.045303 95.0 113.024399 818.0 115.039703 12.0 119.034798 97.0 131.034897 28.0 137.024399 68.0 143.034897 128.0 150.063904 11.0 155.034897 67.0 161.045502 999.0 173.045303 639.0 175.595993 10.0 179.056 422.0 191.315704 13.0 195.708496 11.0 221.067398 62.0 221.085495 11.0 257.750702 10.0 263.078003 17.0 270.247009 12.0 281.087189 25.0 286.958588 13.0 341.108704 265.0 353.109894 12.0 416.975891 12.0 515.161011 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332283 PEPMASS=457.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 282.1109 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332283 SCANS=10744 57.0331 345.0 59.012402 344.0 71.012398 309.0 72.991699 356.0 73.027802 163.0 73.031403 63.0 75.007599 65.0 76.068703 56.0 85.027901 657.0 89.022903 101.0 91.793701 95.0 95.012299 153.0 99.007202 75.0 103.0019 137.0 113.022903 999.0 123.080101 235.0 151.112396 71.0 162.396393 75.0 193.033997 161.0 205.8116 72.0 208.239197 64.0 237.113403 863.0 281.103394 379.0 322.1716 75.0 394.340088 72.0 401.010986 69.0 454.18689 68.0 457.136292 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332284 PEPMASS=796.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 34:2 (delta mass: 82.0019 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_63.POOL.4:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332284 SCANS=10745 140.012299 12.0 196.038101 14.0 253.217102 558.0 281.247894 667.0 303.2323 11.0 405.276794 30.0 450.261688 35.0 478.289215 33.0 709.514893 21.0 714.50293 999.0 738.504578 12.0 796.507324 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332285 PEPMASS=681.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 32.9921 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_63.POOL.4:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332285 SCANS=10746 237.222794 75.0 263.238892 56.0 266.244507 14.0 268.265686 19.0 349.34729 144.0 366.373413 91.0 367.358704 65.0 392.388214 510.0 408.381409 69.0 600.602417 85.0 616.597778 88.0 618.615601 134.0 648.625916 999.0 681.643982 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332286 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 182.1302 Da; putative annotation: N/A; putative formula: C11H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332286 SCANS=10747 57.034199 15.0 59.013599 123.0 71.013702 87.0 72.992996 147.0 73.029198 32.0 75.008499 48.0 85.029404 169.0 87.008499 27.0 89.0242 108.0 92.064003 26.0 95.013802 70.0 99.008598 63.0 101.0242 51.0 102.669403 13.0 103.003502 133.0 113.016098 26.0 113.024399 879.0 113.0326 25.0 115.003799 14.0 117.019203 32.0 129.019806 61.0 131.035004 100.0 133.014297 52.0 157.014496 31.0 175.024704 198.0 193.017502 36.0 193.021393 22.0 193.035294 999.0 193.053406 22.0 199.098495 31.0 199.134094 291.0 209.018997 13.0 260.304413 15.0 331.168091 48.0 357.097504 17.0 358.150696 32.0 374.280304 13.0 375.111389 35.0 375.164215 241.0 375.207397 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332287 PEPMASS=681.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 532.3258 Da; putative annotation: N/A; putative formula: C38H45P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332287 SCANS=10748 50.7677 16.0 58.004601 50.0 59.012501 520.0 59.101799 15.0 67.666702 103.0 68.117302 15.0 71.012497 578.0 72.952499 15.0 72.991699 43.0 85.028099 59.0 85.1726 19.0 87.007599 16.0 87.0439 440.0 89.023102 999.0 91.877998 19.0 101.0233 102.0 113.0233 213.0 119.033699 33.0 125.235497 17.0 131.033905 341.0 149.044601 611.0 161.044495 20.0 222.743607 16.0 249.097702 96.0 253.2173 389.0 387.385986 16.0 465.026093 17.0 485.312012 286.0 485.376495 28.0 503.321808 19.0 560.519897 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332288 PEPMASS=810.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0,?.0?,?.0,?]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (delta mass: 72.0224 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332288 SCANS=10749 58.004601 14.0 59.012501 167.0 68.0485 24.0 71.012497 318.0 72.9916 12.0 73.028198 129.0 83.012299 33.0 85.023598 11.0 85.028198 128.0 87.007103 19.0 89.023003 97.0 95.012398 16.0 97.027901 13.0 99.007401 51.0 101.023102 390.0 103.038803 56.0 113.015297 12.0 113.023102 190.0 119.0336 26.0 125.022903 18.0 129.017502 14.0 143.0336 25.0 145.049805 11.0 159.0289 54.0 161.044601 245.0 163.060196 38.0 618.399719 128.0 764.459229 999.0 810.464111 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332289 PEPMASS=355.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_2RF14647_NEG:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332289 SCANS=10750 59.012402 36.0 68.227997 76.0 68.232002 93.0 70.108803 29.0 71.012497 64.0 101.023102 46.0 112.984596 53.0 113.023003 58.0 134.035904 50.0 137.667496 30.0 149.059692 116.0 153.727203 33.0 154.833893 30.0 157.049301 31.0 161.023407 91.0 173.060303 35.0 175.039398 331.0 182.395798 31.0 191.070404 150.0 193.0327 60.0 193.049896 771.0 204.875793 32.0 207.065994 39.0 217.050507 69.0 235.060898 999.0 265.071899 600.0 295.082397 918.0 323.077209 35.0 324.980408 32.0 355.102997 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332290 PEPMASS=1355.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 678.3509 Da; putative annotation: N/A; putative formula: C30H54N4O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_BA9_01_3251:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332290 SCANS=10751 101.024696 12.0 111.081299 10.0 113.023903 51.0 113.058502 11.0 121.102303 22.0 124.015503 11.0 137.059998 15.0 139.112503 171.0 140.114395 12.0 143.0383 12.0 155.073395 14.0 161.045502 25.0 165.091797 83.0 167.108597 14.0 183.103195 480.0 184.103394 13.0 225.117096 25.0 309.137787 10.0 327.14621 172.0 345.155609 52.0 493.245911 303.0 494.250092 46.0 511.256409 158.0 512.262512 22.0 677.35498 999.0 678.356323 230.0 679.358521 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332291 PEPMASS=1548.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381302-01![5-(3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4-hydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 517.1829 Da; putative annotation: N/A; putative formula: C19H35NO13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332291 SCANS=10752 119.051003 35.0 149.024307 68.0 151.039505 22.0 163.042999 52.0 179.034897 52.0 189.056595 47.0 191.0327 59.0 203.038498 21.0 219.543594 24.0 221.043793 33.0 232.036896 21.0 233.046402 278.0 234.052597 35.0 245.047394 69.0 277.074585 21.0 289.071014 22.0 313.081512 17.0 327.089203 140.0 338.078796 113.0 339.088287 999.0 340.092712 149.0 341.092896 17.0 365.099792 29.0 383.112396 85.0 513.170288 25.0 517.178223 17.0 523.154175 16.0 533.168213 27.0 589.1922 58.0 590.191711 20.0 605.207214 19.0 617.188782 178.0 618.192322 41.0 661.224915 24.0 662.219604 29.0 663.207825 17.0 719.253784 17.0 807.278076 25.0 811.27533 46.0 812.264099 29.0 867.289978 488.0 868.296326 194.0 868.47522 20.0 869.299683 36.0 870.322083 22.0 885.301819 147.0 886.301697 37.0 1031.347534 228.0 1032.353882 120.0 1033.334961 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332292 PEPMASS=1271.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179867-02![(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 636.1011 Da; putative annotation: N/A; putative formula: C24H30O16P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_GC9_01_3119:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332292 SCANS=10753 106.490799 17.0 123.013603 17.0 125.025597 93.0 147.051498 16.0 167.034607 36.0 168.010101 15.0 169.014008 450.0 175.037704 23.0 185.007202 28.0 191.038406 28.0 211.024597 43.0 221.045807 22.0 237.036102 19.0 271.047699 18.0 272.049591 17.0 277.038086 18.0 295.042206 14.0 313.046997 58.0 331.066895 17.0 421.082306 17.0 465.066406 112.0 483.074585 122.0 635.091125 999.0 636.102722 221.0 637.095581 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332293 PEPMASS=1223.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyclohexen-1-one, 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethyl- (delta mass: 902.3605 Da; putative annotation: N/A; putative formula: C40H50N14O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3055:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332293 SCANS=10754 107.048103 63.0 123.044197 47.0 137.059692 236.0 138.033401 20.0 138.065598 36.0 141.055206 23.0 151.036697 152.0 153.054901 117.0 156.988602 20.0 222.979797 16.0 271.100189 25.0 289.10791 135.0 321.132812 999.0 322.131989 84.0 323.199097 16.0 324.663208 17.0 350.096405 17.0 361.125702 13.0 441.159485 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332294 PEPMASS=993.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 652.0111 Da; putative annotation: N/A; putative formula: C38H20OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332294 SCANS=10755 71.012398 129.0 78.957603 150.0 84.988998 374.0 89.022903 321.0 92.926697 324.0 94.923599 235.0 96.920898 33.0 101.023003 136.0 113.022797 103.0 116.970901 126.0 118.967697 44.0 119.033501 130.0 131.0336 31.0 141.016098 31.0 143.033203 26.0 152.994507 250.0 161.0439 42.0 172.957306 77.0 179.054703 337.0 213.013306 34.0 232.808594 28.0 255.232498 205.0 259.098511 117.0 281.248505 259.0 282.252686 43.0 283.242615 46.0 283.2659 276.0 303.232788 199.0 304.236298 28.0 327.231903 263.0 331.263885 30.0 341.10849 999.0 342.111389 51.0 389.210388 27.0 419.256989 486.0 420.259888 40.0 425.260406 117.0 426.260315 134.0 427.255096 37.0 437.267487 165.0 463.223999 50.0 656.42218 117.0 718.534973 30.0 744.560486 26.0 746.510681 96.0 747.498718 374.0 748.497375 111.0 834.525818 115.0 848.381409 28.0 910.550171 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332295 PEPMASS=541.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 214.0237 Da; putative annotation: N/A; putative formula: C8H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:8356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332295 SCANS=10756 58.039799 63.0 59.0131 159.0 60.187 62.0 61.310902 65.0 61.987701 368.0 63.2505 57.0 64.262398 59.0 73.717003 71.0 73.819702 73.0 83.049896 204.0 88.396896 81.0 89.0242 124.0 89.463699 80.0 91.913696 169.0 93.636002 81.0 109.029701 123.0 112.985703 147.0 113.024101 75.0 117.154701 72.0 121.029602 233.0 135.045197 295.0 147.044998 98.0 152.326004 70.0 169.014801 321.0 169.759003 79.0 172.385101 83.0 179.071503 125.0 187.819397 83.0 203.071198 875.0 204.074905 149.0 205.086807 480.0 206.090195 146.0 224.074707 88.0 325.108002 999.0 326.113403 155.0 327.123413 626.0 328.127289 239.0 332.84201 86.0 402.197388 91.0 505.172089 227.0 506.174988 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332296 PEPMASS=286.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.9482 Da; putative annotation: N/A; putative formula: H2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:4120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332296 SCANS=10757 44.997101 73.0 57.035099 33.0 59.012901 235.0 71.014397 138.0 74.963203 28.0 75.009003 38.0 85.0289 292.0 87.0093 112.0 95.012802 192.0 99.009201 229.0 109.019897 23.0 110.940498 999.0 113.024696 744.0 117.015198 367.0 129.015305 25.0 175.029099 116.0 286.983704 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332297 PEPMASS=365.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 172.0354 Da; putative annotation: N/A; putative formula: C4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:3077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332297 SCANS=10758 55.018902 72.0 59.014999 225.0 67.018898 27.0 68.999199 162.0 71.017303 192.0 72.994003 278.0 73.0298 348.0 83.012802 208.0 85.030197 390.0 87.010101 152.0 95.019302 64.0 97.999802 97.0 99.010803 227.0 101.026497 426.0 111.009598 292.0 113.0242 975.0 129.0233 999.0 131.034805 858.0 139.003906 346.0 139.048904 230.0 143.036102 273.0 145.102997 39.0 157.015793 265.0 171.029404 170.0 175.031006 539.0 201.127304 393.0 213.067703 190.0 261.083191 53.0 275.023193 54.0 275.081512 378.0 303.102386 567.0 305.054688 114.0 365.070892 747.0 365.096313 249.0 365.117615 187.0 365.144287 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332298 PEPMASS=413.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332298 SCANS=10759 61.987202 685.0 71.013 173.0 71.703796 73.0 80.268303 73.0 85.028503 99.0 89.023399 999.0 101.023201 124.0 102.105103 100.0 113.023499 165.0 119.0336 100.0 129.2388 71.0 131.034302 236.0 147.953201 76.0 161.044601 102.0 164.679504 88.0 221.065903 173.0 221.622696 130.0 230.422394 82.0 251.1147 85.0 264.306 82.0 295.025604 159.0 317.14859 182.0 348.627808 85.0 413.130615 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332299 PEPMASS=365.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 24.0005 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332299 SCANS=10760 59.012798 999.0 71.012703 523.0 87.007698 467.0 88.798401 336.0 89.023499 834.0 95.754898 324.0 101.023003 343.0 113.023102 432.0 128.034393 573.0 157.013596 645.0 189.369507 318.0 198.742004 312.0 207.264404 305.0 212.975403 295.0 221.713898 502.0 309.887787 311.0 315.281006 313.0 323.096191 333.0 365.106812 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332300 PEPMASS=741.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.2068 Da; putative annotation: N/A; putative formula: C22H30N10O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:8410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332300 SCANS=10761 59.013 575.0 60.8251 162.0 62.782299 179.0 71.012802 999.0 78.826698 160.0 89.023499 600.0 101.0233 747.0 102.923401 177.0 113.023697 445.0 119.034302 354.0 125.023003 268.0 143.033997 219.0 161.045105 520.0 181.0504 266.0 221.444107 249.0 221.464294 236.0 233.213303 200.0 245.066605 484.0 263.076904 205.0 383.589691 219.0 481.778809 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332301 PEPMASS=838.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 689.2136 Da; putative annotation: N/A; putative formula: C46H31N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332301 SCANS=10762 59.0131 571.0 59.777699 416.0 61.123501 444.0 71.012802 641.0 89.023804 999.0 101.023399 928.0 113.023499 593.0 128.034103 736.0 131.033997 748.0 137.089294 408.0 222.291702 794.0 287.524994 412.0 329.799286 447.0 359.164612 443.0 373.474396 461.0 386.220093 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332302 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 228.0997 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332302 SCANS=10763 55.0177 46.0 57.033199 53.0 59.0098 39.0 59.012501 394.0 63.101299 28.0 67.017601 96.0 68.996803 61.0 69.033401 27.0 70.497803 71.0 71.012497 413.0 72.991798 297.0 73.028099 75.0 75.0075 354.0 85.028198 301.0 87.007401 91.0 89.023201 52.0 93.033302 51.0 95.012497 55.0 96.7798 27.0 99.007401 69.0 101.023102 99.0 105.487099 26.0 109.064201 61.0 113.022903 254.0 113.861 28.0 115.0028 38.0 121.0644 242.0 127.038597 67.0 129.017899 28.0 137.022797 45.0 137.059601 34.0 151.074997 198.0 153.054504 76.0 153.090805 43.0 157.013794 26.0 165.054199 132.0 175.023804 40.0 181.070801 71.0 193.0345 208.0 195.065399 201.0 224.960693 38.0 239.055603 66.0 241.070999 38.0 359.093414 47.0 359.135193 148.0 371.098999 154.0 389.10849 59.0 391.124786 190.0 403.12439 999.0 421.134094 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332303 PEPMASS=1419.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347764-02![4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (delta mass: 710.2696 Da; putative annotation: N/A; putative formula: C37H46N2O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332303 SCANS=10764 75.531799 15.0 101.025597 27.0 113.0252 27.0 115.042 34.0 117.033401 34.0 119.043701 35.0 143.0354 18.0 145.029099 999.0 146.0345 46.0 148.312698 11.0 161.042496 26.0 163.039001 72.0 163.153198 13.0 171.081894 11.0 179.060104 31.0 186.019302 14.0 189.090607 120.0 205.050201 48.0 216.419403 12.0 217.046097 20.0 217.088196 506.0 218.092499 20.0 219.0177 10.0 243.068298 77.0 261.079895 57.0 295.104614 247.0 296.110596 12.0 335.822388 11.0 377.755188 13.0 384.322205 10.0 423.125305 12.0 441.1427 334.0 442.143311 66.0 529.174927 105.0 530.172974 17.0 635.044922 11.0 709.045105 15.0 709.151672 17.0 709.234924 832.0 710.239685 208.0 711.236877 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332304 PEPMASS=323.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 143.9978 Da; putative annotation: N/A; putative formula: C5H5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332304 SCANS=10765 57.034698 737.0 59.013901 855.0 71.014099 763.0 72.992897 99.0 73.029297 198.0 83.013802 87.0 85.029602 177.0 87.008598 290.0 88.872902 77.0 89.024597 488.0 99.045303 323.0 101.024696 581.0 113.0243 293.0 119.034897 224.0 123.045403 124.0 125.024696 104.0 143.035904 85.0 161.0457 999.0 179.050903 148.0 242.140198 77.0 248.698898 73.0 251.069595 73.0 263.039703 133.0 279.114899 76.0 304.816803 74.0 323.054199 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332305 PEPMASS=661.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 361.0257 Da; putative annotation: N/A; putative formula: C16H11NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332305 SCANS=10766 78.959602 40.0 96.9673 27.0 156.940704 11.0 158.925797 13.0 171.012299 11.0 205.388901 11.0 222.020706 11.0 236.908096 11.0 254.9216 11.0 259.02179 11.0 262.038788 11.0 282.03479 27.0 299.104095 13.0 300.050293 999.0 301.036987 13.0 302.047394 11.0 302.220795 11.0 303.005615 11.0 305.257904 11.0 305.727112 11.0 318.054413 11.0 319.052704 27.0 319.542389 11.0 342.016602 13.0 360.01181 27.0 380.014709 40.0 421.966095 27.0 439.697998 11.0 439.983887 53.0 453.927094 11.0 457.993286 40.0 488.967102 11.0 503.136597 13.0 509.06781 11.0 527.07312 13.0 541.005615 11.0 545.07959 13.0 556.968872 11.0 560.07428 11.0 589.028992 11.0 601.089417 27.0 607.006226 13.0 625.049805 100.0 629.297913 11.0 643.07251 205.0 643.899597 11.0 645.730286 11.0 659.051086 11.0 661.07312 204.0 661.257385 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332306 PEPMASS=527.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 168.0186 Da; putative annotation: N/A; putative formula: C7N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:9333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332306 SCANS=10767 55.652901 14.0 56.2742 16.0 56.348701 17.0 57.0243 14.0 57.213501 16.0 59.012901 22.0 65.873802 14.0 71.013 39.0 72.913101 20.0 83.049599 440.0 85.122101 16.0 89.024002 63.0 91.9123 19.0 95.499603 17.0 109.029404 71.0 112.985298 23.0 113.202599 18.0 121.029198 345.0 122.032204 19.0 123.045303 28.0 147.044998 37.0 169.014099 35.0 171.895905 21.0 194.725494 20.0 204.078796 34.0 205.0867 222.0 206.089996 29.0 219.102295 566.0 220.105896 40.0 291.195892 19.0 308.89151 19.0 322.981812 38.0 335.737915 18.0 337.929993 20.0 341.117401 29.0 341.139191 999.0 342.142395 184.0 350.925598 21.0 430.103302 20.0 521.191284 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332307 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332307 SCANS=10768 56.2612 40.0 59.0131 106.0 71.013199 158.0 71.386902 41.0 72.992599 73.0 83.049797 223.0 89.0242 125.0 91.913002 61.0 95.049896 60.0 101.024101 94.0 109.029404 190.0 112.985603 259.0 113.024399 76.0 117.490601 45.0 119.035103 66.0 121.029404 425.0 125.024498 179.0 128.064697 45.0 128.411804 46.0 135.045303 86.0 137.024796 75.0 147.044998 91.0 150.031998 73.0 161.060699 304.0 165.055695 329.0 169.014099 434.0 179.071198 100.0 195.066498 61.0 201.092499 118.0 203.035599 43.0 203.071503 250.0 205.087006 819.0 206.091003 66.0 208.534698 48.0 220.569901 52.0 223.437897 44.0 236.436295 47.0 261.358093 45.0 271.045502 95.0 300.999115 93.0 313.055908 74.0 325.108002 606.0 326.111603 167.0 327.088593 78.0 327.123688 999.0 328.12619 224.0 347.151001 72.0 371.64621 51.0 446.211609 52.0 461.181793 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332308 PEPMASS=331.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 5.9913 Da; putative annotation: N/A; putative formula: C2H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332308 SCANS=10769 45.011501 50.0 79.964203 81.0 93.035599 55.0 119.0681 70.0 119.1157 43.0 138.597702 56.0 147.523102 78.0 148.054596 46.0 159.229004 43.0 170.001602 59.0 183.016006 483.0 183.091797 44.0 183.121902 46.0 183.195007 50.0 184.021194 101.0 189.014603 73.0 197.030106 63.0 197.1633 43.0 198.039902 62.0 201.9888 86.0 234.604507 56.0 239.137497 67.0 253.115707 42.0 280.184692 56.0 325.187286 999.0 325.258911 70.0 325.293915 86.0 325.384491 43.0 325.447113 50.0 325.528412 44.0 326.201294 110.0 326.236786 51.0 326.263 47.0 327.206787 130.0 327.244812 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332309 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl hydrogen phthalate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC87:scan:4626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332309 SCANS=10770 84.989403 54.0 91.901802 19.0 91.908096 44.0 112.9842 11.0 121.028 257.0 132.753098 10.0 134.035797 152.0 147.007294 58.0 153.127396 147.0 155.142899 467.0 156.146698 16.0 157.1595 11.0 225.146698 74.0 233.190903 43.0 261.185486 110.0 305.139404 12.0 305.176208 999.0 305.204712 16.0 306.180115 91.0 315.253387 10.0 316.258209 67.0 373.163513 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332310 PEPMASS=313.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 162.0488 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:5178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332310 SCANS=10771 57.411999 146.0 57.412399 172.0 57.4128 143.0 59.012402 206.0 59.012901 307.0 59.013302 324.0 59.013699 247.0 59.014198 131.0 71.011703 125.0 71.012299 444.0 71.012901 783.0 71.013397 999.0 71.014 733.0 71.014603 387.0 71.069603 132.0 71.070198 149.0 72.356201 132.0 72.356796 154.0 72.918701 148.0 72.919296 127.0 85.028397 176.0 85.029198 221.0 85.0299 195.0 89.022301 160.0 89.023102 327.0 89.023903 443.0 89.024696 424.0 89.025497 287.0 89.026299 132.0 90.877296 147.0 90.878197 177.0 90.878998 163.0 101.021698 150.0 101.022697 395.0 101.023697 657.0 101.024597 699.0 101.025597 449.0 101.026604 173.0 119.033203 237.0 119.0345 318.0 119.035698 296.0 119.036903 186.0 151.059402 153.0 151.061096 227.0 151.062897 235.0 151.064606 172.0 177.438095 131.0 177.440308 189.0 177.442505 197.0 177.444794 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332311 PEPMASS=779.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 628.1846 Da; putative annotation: N/A; putative formula: C22H32N10O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332311 SCANS=10772 59.011101 97.0 59.013901 999.0 60.968899 82.0 61.8382 75.0 61.964901 98.0 69.815598 88.0 71.013901 961.0 78.959 197.0 83.013901 210.0 84.934998 93.0 85.029503 340.0 85.327103 102.0 86.001099 134.0 87.008698 439.0 89.024399 326.0 91.456902 206.0 91.463097 465.0 95.013901 116.0 96.969704 100.0 101.024498 152.0 113.0242 583.0 116.069099 86.0 131.035599 205.0 151.061295 939.0 244.031097 102.0 246.647003 110.0 275.249298 99.0 283.102814 387.0 339.731506 133.0 719.224426 295.0 779.24408 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332312 PEPMASS=431.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 90.032 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332312 SCANS=10773 57.964199 11.0 59.012501 176.0 60.991798 115.0 71.012497 115.0 72.991798 16.0 80.545502 10.0 85.028198 20.0 87.007599 34.0 88.002602 54.0 88.0392 31.0 88.981003 27.0 88.986702 839.0 89.023102 999.0 89.989998 19.0 90.026497 37.0 93.472702 10.0 96.958801 36.0 101.0233 81.0 113.0233 49.0 119.033897 46.0 122.8937 18.0 132.556702 11.0 139.783493 10.0 148.908905 20.0 149.043396 11.0 161.044998 15.0 179.055099 80.0 278.529297 12.0 301.405914 11.0 341.109009 289.0 342.113708 34.0 363.091309 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332313 PEPMASS=571.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:13454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332313 SCANS=10774 42.0429 198.0 42.581299 178.0 59.014099 846.0 62.1329 185.0 71.014297 676.0 89.024696 602.0 101.024803 238.0 113.0242 328.0 153.016693 244.0 304.693298 185.0 315.078613 206.0 367.686615 193.0 503.1651 874.0 525.147888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332314 PEPMASS=527.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 83.9618 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:6109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332314 SCANS=10775 47.9846 43.0 49.245201 62.0 59.013901 252.0 71.014297 94.0 73.0289 62.0 89.024597 97.0 101.024597 101.0 113.025101 63.0 177.730499 50.0 443.193909 999.0 444.200897 75.0 481.158691 49.0 527.006409 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332315 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089767:B9AB:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332315 SCANS=10776 57.033298 164.0 59.012501 340.0 60.981499 59.0 69.033203 89.0 71.012604 280.0 72.991798 79.0 73.028397 82.0 74.906197 64.0 75.0075 448.0 85.028397 201.0 87.007797 126.0 89.0233 221.0 96.9599 94.0 99.007797 126.0 101.010101 75.0 101.023598 156.0 111.0084 253.0 113.023903 118.0 115.039299 220.0 123.291199 77.0 129.018799 721.0 139.112 151.0 141.091705 81.0 185.011993 144.0 185.081894 125.0 191.108093 88.0 191.145203 113.0 207.050507 859.0 209.154297 999.0 210.157104 105.0 253.053696 237.0 253.145706 162.0 253.180603 149.0 253.253906 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332316 PEPMASS=955.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 492.2029 Da; putative annotation: N/A; putative formula: C14H32N6O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332316 SCANS=10777 51.5494 28.0 55.871399 27.0 56.3078 27.0 60.377701 28.0 61.540798 28.0 62.919701 28.0 64.491096 32.0 67.687897 29.0 68.865196 27.0 71.740097 37.0 72.502602 29.0 86.444397 41.0 102.537102 34.0 115.884102 35.0 151.003601 71.0 158.581299 40.0 178.998505 74.0 179.071198 49.0 205.115295 34.0 241.050995 45.0 255.030197 36.0 268.981995 35.0 270.08429 43.0 300.027313 999.0 301.03479 780.0 302.039001 72.0 310.867615 44.0 362.263397 35.0 463.088104 620.0 464.0914 195.0 475.893707 49.0 856.252991 42.0 938.099915 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332317 PEPMASS=404.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 175.1127 Da; putative annotation: N/A; putative formula: C8H18NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332317 SCANS=10778 78.958603 97.0 96.968201 140.0 128.036301 131.0 130.054703 38.0 138.982803 129.0 146.045807 124.0 150.980499 16.0 174.042801 240.0 195.076797 19.0 211.004303 582.0 229.010498 999.0 257.075989 107.0 275.079407 11.0 368.118896 38.0 404.116913 60.0 404.140106 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332318 PEPMASS=363.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 134.0035 Da; putative annotation: N/A; putative formula: C6H3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332318 SCANS=10779 78.717598 16.0 78.958504 414.0 96.968498 95.0 133.013 43.0 138.980194 14.0 150.041504 44.0 150.978195 56.0 151.043701 128.0 211.000702 205.0 212.005493 174.0 363.052612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332319 PEPMASS=731.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 390.1228 Da; putative annotation: N/A; putative formula: C23H14N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2co_neg:scan:11115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332319 SCANS=10780 59.7981 91.0 64.001701 102.0 71.012802 162.0 74.971397 120.0 89.023201 559.0 92.217201 650.0 101.023697 250.0 102.965103 102.0 113.023399 190.0 119.034302 288.0 140.010696 206.0 146.694397 132.0 161.0448 194.0 162.047806 136.0 173.723999 128.0 179.054596 699.0 180.058304 180.0 187.308502 133.0 253.216003 169.0 255.231506 541.0 256.235413 237.0 269.249115 272.0 270.252594 189.0 279.357086 122.0 287.141815 130.0 295.261597 248.0 341.107513 849.0 342.108398 687.0 343.111786 999.0 451.914795 134.0 594.766174 148.0 716.557922 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332320 PEPMASS=1031.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 852.2779 Da; putative annotation: N/A; putative formula: C45H49N4O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332320 SCANS=10781 59.014099 208.0 60.5751 34.0 71.014099 523.0 73.029701 117.0 78.580902 19.0 83.014099 85.0 85.029602 108.0 87.008904 99.0 89.024696 593.0 95.014099 33.0 96.587799 17.0 97.0298 74.0 99.009598 31.0 101.024803 554.0 106.579803 17.0 113.024902 481.0 119.0354 239.0 125.024902 202.0 131.035507 231.0 143.035507 192.0 149.046005 29.0 155.035599 22.0 159.030594 50.0 161.046204 432.0 164.790894 18.0 167.035507 30.0 179.056702 528.0 185.046707 20.0 203.057205 35.0 221.067505 947.0 221.095398 32.0 245.067902 29.0 263.078613 119.0 305.0896 48.0 323.098907 73.0 341.108704 43.0 365.110809 56.0 383.072205 19.0 383.120209 999.0 425.133087 20.0 485.153503 45.0 527.163513 99.0 545.174316 539.0 545.283203 22.0 647.210327 37.0 689.216492 205.0 707.228027 430.0 851.269226 104.0 869.281677 369.0 1031.333252 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332321 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 304.1158 Da; putative annotation: N/A; putative formula: C13H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332321 SCANS=10782 73.028503 59.0 93.0336 232.0 106.218201 48.0 111.044296 237.0 113.022697 51.0 131.081802 130.0 135.044098 189.0 137.023102 155.0 138.563004 53.0 141.018097 142.0 155.033798 89.0 173.029404 75.0 173.044205 999.0 173.103104 116.0 173.531998 472.0 173.550201 550.0 185.918106 59.0 315.107605 408.0 424.494385 60.0 432.431396 54.0 477.159485 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332322 PEPMASS=719.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-acetylpadmatin (delta mass: 360.0844 Da; putative annotation: N/A; putative formula: C18H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_BA9_01_3325:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332322 SCANS=10783 105.694298 21.0 108.0224 29.0 121.0317 90.0 122.039803 48.0 135.047607 31.0 139.043198 254.0 149.027695 120.0 150.030899 33.0 151.041199 35.0 158.693802 73.0 160.610596 26.0 162.357407 27.0 162.472702 20.0 163.039993 56.0 165.019302 609.0 165.057007 125.0 166.023193 112.0 167.037598 246.0 175.037399 65.0 177.024094 32.0 178.999695 120.0 181.042801 27.0 191.030701 27.0 193.016495 584.0 193.054504 51.0 195.033203 344.0 200.044205 27.0 201.040604 35.0 209.054199 22.0 219.034698 29.0 237.0392 45.0 240.042801 135.0 243.072098 31.0 254.026398 21.0 255.070404 112.0 258.055389 42.0 271.044189 19.0 284.031494 241.0 289.07309 635.0 299.059692 561.0 300.028412 42.0 315.049591 33.0 317.07019 999.0 317.157288 18.0 318.067596 47.0 332.076202 20.0 341.072906 147.0 357.059387 35.0 358.063293 68.0 359.084595 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332323 PEPMASS=815.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Glucosyliriflophenone (delta mass: 408.1045 Da; putative annotation: N/A; putative formula: C24H16N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332323 SCANS=10784 107.020203 239.0 161.022202 164.0 201.015198 158.0 208.7686 239.0 209.436905 92.0 213.051102 255.0 230.022293 131.0 233.044601 229.0 239.064606 258.0 245.034698 76.0 287.063385 999.0 288.060486 105.0 309.060089 218.0 317.068512 450.0 329.06781 213.0 359.082092 282.0 360.082703 80.0 389.087189 243.0 393.105011 181.0 405.728302 252.0 407.094513 277.0 408.085388 201.0 445.991394 59.0 449.106506 229.0 461.114105 189.0 615.888489 148.0 815.220703 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332324 PEPMASS=687.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Elmycin A (delta mass: 344.1199 Da; putative annotation: N/A; putative formula: C26H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332324 SCANS=10785 112.167297 17.0 121.028801 773.0 133.027496 12.0 149.024094 999.0 149.056793 25.0 159.429092 10.0 161.020294 13.0 161.066299 10.0 162.076096 16.0 174.031799 81.0 175.076096 268.0 195.427505 11.0 202.030396 27.0 203.067307 11.0 214.027405 12.0 219.077301 10.0 234.333099 12.0 238.056702 11.0 239.064301 17.0 253.128799 13.0 262.099487 12.0 263.105713 68.0 277.087494 29.0 278.098206 10.0 279.100189 49.0 281.081085 644.0 289.086212 16.0 295.098694 80.0 297.114899 197.0 307.097412 217.0 308.105194 17.0 313.125702 13.0 325.108002 485.0 342.548615 12.0 343.118805 824.0 344.118896 36.0 346.43689 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332325 PEPMASS=521.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 356.1154 Da; putative annotation: N/A; putative formula: C14H20N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3184:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332325 SCANS=10786 134.038406 210.0 135.046799 999.0 147.047699 175.0 165.054199 505.0 330.194611 114.0 427.134308 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332326 PEPMASS=943.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 574.3575 Da; putative annotation: N/A; putative formula: C37H51O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_RG9_01_3012:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332326 SCANS=10787 101.059898 113.0 136.005096 34.0 137.022903 18.0 175.040894 100.0 183.016998 12.0 201.093307 21.0 215.108505 21.0 230.086304 28.0 231.099503 82.0 367.190399 34.0 368.139313 18.0 369.207397 999.0 370.209595 49.0 372.623108 22.0 405.185303 19.0 474.233093 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332327 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332327 SCANS=10788 50.029099 31.0 55.017601 147.0 57.033401 86.0 57.8274 32.0 59.0098 68.0 59.0126 999.0 59.015598 58.0 69.408096 39.0 71.012604 444.0 72.991898 40.0 73.028099 221.0 75.007698 38.0 83.012398 153.0 85.028099 333.0 86.908401 36.0 89.022797 61.0 99.0075 90.0 101.023102 529.0 113.022797 140.0 116.994598 58.0 119.049202 42.0 121.028503 64.0 125.0233 153.0 140.9953 42.0 161.045197 51.0 163.038406 48.0 163.075302 166.0 166.992401 81.0 186.9991 53.0 207.010803 113.0 207.065506 125.0 207.086594 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332328 PEPMASS=591.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 410.1939 Da; putative annotation: N/A; putative formula: C21H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332328 SCANS=10789 59.012699 403.0 71.012802 239.0 73.028397 231.0 76.352699 24.0 83.012703 62.0 85.028397 74.0 89.0233 300.0 97.028297 103.0 101.023399 999.0 103.038803 86.0 107.316902 29.0 107.602798 27.0 113.023201 176.0 115.039001 75.0 116.927399 44.0 119.033798 152.0 119.9534 24.0 125.023201 28.0 131.033905 68.0 143.033905 208.0 156.713501 22.0 161.044495 397.0 163.060303 261.0 179.054901 50.0 205.070602 174.0 211.975998 26.0 219.827499 34.0 225.619507 26.0 247.081604 276.0 325.113312 23.0 487.217285 101.0 527.249329 44.0 537.420227 24.0 542.559082 25.0 545.260925 57.0 545.507629 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332329 PEPMASS=478.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydromorphone-3-.beta.-D-glucuronide (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060146:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332329 SCANS=10790 125.028503 20.0 129.093796 26.0 131.331696 23.0 131.412903 23.0 131.432205 28.0 131.4422 25.0 131.454498 56.0 131.467499 66.0 131.476807 47.0 131.480804 40.0 131.486099 54.0 131.492996 52.0 131.496094 35.0 131.508194 46.0 131.5186 29.0 131.559998 22.0 140.272797 27.0 142.030396 20.0 157.580597 26.0 175.024399 264.0 180.992905 26.0 191.001801 27.0 191.4953 24.0 207.593201 24.0 225.114395 32.0 226.2258 26.0 228.082703 25.0 238.611603 28.0 243.219299 20.0 251.290298 25.0 287.115814 73.0 299.40799 24.0 301.164703 50.0 302.139587 999.0 303.142395 43.0 341.865814 20.0 350.311798 19.0 350.322998 20.0 351.712585 23.0 401.144409 66.0 439.844208 23.0 459.205994 30.0 460.160889 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332330 PEPMASS=391.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:2780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332330 SCANS=10791 57.033401 70.0 57.0336 216.0 57.033901 422.0 57.0341 636.0 57.034302 613.0 57.0345 387.0 57.034698 176.0 57.034901 39.0 85.028198 54.0 85.028603 188.0 85.028999 385.0 85.029297 595.0 85.029701 590.0 85.030098 379.0 85.030403 181.0 85.0308 50.0 101.022903 53.0 101.023399 163.0 101.023903 280.0 101.0243 363.0 101.024803 281.0 101.025299 165.0 101.025803 55.0 103.038696 59.0 103.0392 143.0 103.039703 234.0 103.040199 263.0 103.040703 182.0 103.041199 97.0 129.016998 92.0 129.0177 322.0 129.018402 638.0 129.019104 960.0 129.019699 911.0 129.020401 575.0 129.021103 263.0 129.021805 74.0 147.026398 33.0 147.027206 114.0 147.028107 375.0 147.0289 698.0 147.0298 999.0 147.030594 882.0 147.031403 540.0 147.032303 225.0 147.033096 60.0 147.065201 35.0 147.065994 52.0 147.066895 49.0 147.067703 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332331 PEPMASS=477.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 316.188 Da; putative annotation: N/A; putative formula: C20H30O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332331 SCANS=10792 51.228199 34.0 53.869202 38.0 57.032902 44.0 59.012199 473.0 70.770897 35.0 71.012199 999.0 72.570297 37.0 73.027802 209.0 75.392097 34.0 83.012299 89.0 85.028099 173.0 89.022797 674.0 95.012497 65.0 99.007401 101.0 99.0438 100.0 101.022903 789.0 108.946999 44.0 113.022903 648.0 115.075104 96.0 116.619102 40.0 119.033401 254.0 121.440201 39.0 125.890297 43.0 133.997696 39.0 143.0336 89.0 154.148895 40.0 159.0289 132.0 161.044296 790.0 161.056793 77.0 179.054504 79.0 203.177795 45.0 276.976593 42.0 299.020294 77.0 314.041901 227.0 315.050995 52.0 324.208801 50.0 333.155701 198.0 356.238495 57.0 477.104614 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332332 PEPMASS=399.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic OM 173.alpha.2 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:3189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332332 SCANS=10793 100.124199 11.0 100.637001 11.0 101.023201 37.0 137.059799 37.0 159.044693 13.0 159.949097 10.0 161.023697 16.0 183.044006 36.0 187.039093 269.0 187.484802 10.0 201.054993 75.0 211.039703 24.0 227.035294 13.0 229.050598 16.0 241.3936 11.0 259.06131 39.0 262.937012 18.0 303.087189 14.0 331.082397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332333 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 402.1312 Da; putative annotation: N/A; putative formula: C21H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096863_n:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332333 SCANS=10794 51.357201 131.0 57.4729 147.0 57.746899 142.0 59.012299 999.0 71.012299 903.0 76.049202 151.0 85.027901 309.0 88.011398 170.0 89.022797 594.0 101.022903 637.0 106.0495 165.0 106.290802 142.0 110.697403 149.0 113.022903 311.0 119.033997 187.0 138.031601 172.0 139.003494 159.0 141.337204 148.0 153.054703 430.0 154.6129 154.0 171.065598 326.0 181.799896 156.0 183.380493 154.0 189.077393 169.0 211.061096 499.0 213.678894 147.0 259.443115 166.0 318.962006 159.0 355.11911 239.0 359.115204 218.0 373.130005 291.0 419.135101 680.0 419.181885 227.0 483.290192 185.0 581.209717 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332334 PEPMASS=469.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 46.0627 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run140:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332334 SCANS=10795 71.013802 36.0 73.029404 11.0 83.050201 87.0 85.029404 13.0 89.024399 21.0 93.034599 13.0 101.024399 51.0 109.029503 40.0 111.045197 250.0 113.024498 48.0 119.035004 12.0 121.029503 26.0 123.045197 431.0 123.050598 11.0 123.053101 12.0 137.024506 142.0 143.035004 13.0 155.035004 354.0 159.029999 14.0 161.045593 270.0 179.056198 31.0 221.066696 12.0 273.098114 37.0 285.097992 97.0 317.087891 104.0 423.129486 999.0 423.186493 209.0 469.135101 159.0 469.193909 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332335 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 254.951 Da; putative annotation: N/A; putative formula: C5H5NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332335 SCANS=10796 59.012402 134.0 71.012604 107.0 72.991699 65.0 73.027901 69.0 78.957397 243.0 79.956001 47.0 80.963699 61.0 83.012299 105.0 85.028 188.0 87.007103 59.0 89.022598 52.0 91.5923 49.0 91.793098 78.0 94.924103 47.0 95.012299 66.0 96.958702 836.0 96.968201 177.0 100.038902 132.0 101.023102 57.0 102.9552 70.0 112.984398 81.0 113.023003 222.0 136.930893 70.0 138.969498 228.0 142.049698 80.0 146.959793 254.0 148.955795 142.0 150.649902 44.0 152.985306 147.0 154.896698 73.0 157.013306 86.0 158.977203 105.0 164.926407 353.0 166.923203 88.0 174.955093 999.0 198.990402 210.0 202.940598 97.0 204.990906 57.0 223.000198 54.0 241.0112 145.0 249.462296 48.0 251.451797 45.0 278.9133 148.0 282.028595 279.0 294.88559 60.0 300.039215 293.0 304.913513 225.0 322.039795 48.0 392.872803 51.0 458.058807 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332336 PEPMASS=707.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 365.0138 Da; putative annotation: N/A; putative formula: C14H11N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix5_neg:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332336 SCANS=10797 98.989601 36.0 99.997299 233.0 122.036102 17.0 125.016502 77.0 180.023895 83.0 183.004395 15.0 216.000397 27.0 264.036987 47.0 278.01651 11.0 306.048004 77.0 342.024414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332337 PEPMASS=737.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 586.176 Da; putative annotation: N/A; putative formula: C28H28N8O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332337 SCANS=10798 55.414398 37.0 59.012402 371.0 61.987 308.0 71.012398 999.0 72.0158 49.0 72.991699 67.0 73.028 107.0 83.012604 113.0 84.384499 45.0 85.028099 458.0 87.007202 241.0 89.023003 327.0 95.012497 154.0 97.028 79.0 99.007401 58.0 101.023201 248.0 104.960999 51.0 111.007698 138.0 112.0149 75.0 113.023201 523.0 129.975204 66.0 131.033707 319.0 146.964905 63.0 151.060303 323.0 165.585007 50.0 173.044296 120.0 191.054794 66.0 191.944901 57.0 205.071899 92.0 219.050903 92.0 235.368301 50.0 265.093201 60.0 710.306396 66.0 736.225891 74.0 737.236328 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332338 PEPMASS=633.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 306.1676 Da; putative annotation: N/A; putative formula: C14H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:10845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332338 SCANS=10799 57.627499 84.0 58.102901 93.0 58.901901 96.0 60.855301 95.0 61.017101 89.0 68.2631 96.0 70.187103 91.0 70.915901 105.0 72.167801 99.0 82.187202 98.0 83.049797 319.0 91.228996 118.0 91.9133 233.0 93.984497 119.0 108.818199 127.0 109.029503 154.0 120.2192 109.0 121.029503 405.0 124.558296 103.0 125.024498 153.0 138.212204 99.0 161.060699 310.0 163.678497 121.0 165.055496 111.0 169.013702 111.0 179.071701 130.0 181.346298 110.0 203.071396 330.0 203.986206 127.0 205.086807 999.0 206.0905 157.0 224.177902 131.0 225.783997 117.0 267.428314 135.0 301.035004 389.0 302.280304 132.0 317.045105 252.0 325.109009 246.0 327.12439 892.0 337.543915 136.0 341.303314 119.0 346.496185 118.0 536.151978 145.0 556.528687 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332339 PEPMASS=661.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 512.1406 Da; putative annotation: N/A; putative formula: C29H24N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:11970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332339 SCANS=10800 58.1194 87.0 59.013199 925.0 71.013397 982.0 73.028999 312.0 74.191002 102.0 83.013397 122.0 85.029099 262.0 87.008301 121.0 89.024101 999.0 89.879997 93.0 91.913803 215.0 94.833 94.0 95.013603 166.0 99.008698 251.0 101.0243 993.0 103.766502 107.0 107.218102 102.0 108.4673 102.0 112.985703 390.0 113.024399 428.0 119.035004 293.0 129.019104 107.0 131.035004 391.0 138.653107 107.0 143.034698 126.0 149.045303 153.0 150.311493 96.0 161.045898 159.0 165.128693 125.0 190.033096 123.0 191.056305 219.0 228.650299 110.0 237.542892 112.0 258.269012 111.0 259.843811 109.0 291.196808 345.0 292.199707 135.0 309.014008 104.0 428.553497 119.0 483.295013 471.0 615.34137 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332340 PEPMASS=643.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 494.2871 Da; putative annotation: N/A; putative formula: C32H38N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:13147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332340 SCANS=10801 50.8298 24.0 52.2215 26.0 53.8274 25.0 57.0341 25.0 59.013199 187.0 61.5896 24.0 70.169197 28.0 71.013298 199.0 75.736 32.0 76.579597 24.0 76.814697 25.0 80.110802 25.0 80.389198 26.0 83.923401 25.0 87.144501 27.0 89.024101 534.0 90.407097 25.0 99.044998 43.0 100.933403 87.0 101.0243 133.0 101.234001 33.0 101.906799 25.0 105.039703 30.0 113.024597 68.0 113.926102 34.0 115.920898 247.0 117.494904 25.0 117.745201 33.0 125.024597 117.0 128.9496 28.0 128.959702 122.0 129.019501 42.0 129.055603 75.0 130.944199 265.0 131.034897 217.0 145.364899 29.0 149.045197 154.0 159.399002 31.0 171.893494 30.0 191.056305 124.0 204.836105 29.0 279.127106 28.0 292.550995 28.0 293.087585 82.0 300.996399 31.0 303.232788 999.0 304.236511 204.0 534.883179 33.0 545.374817 38.0 590.164978 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332341 PEPMASS=436.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 269.0976 Da; putative annotation: N/A; putative formula: C16H16NOP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332341 SCANS=10802 57.033901 23.0 65.0028 29.0 81.034203 186.0 82.037598 43.0 83.013496 75.0 84.0168 23.0 93.034401 122.0 94.037903 43.0 107.013901 29.0 119.050201 163.0 120.053596 79.0 123.045197 456.0 124.0485 220.0 125.024498 220.0 126.027702 84.0 135.045197 24.0 136.048401 15.0 149.024002 25.0 150.027496 19.0 151.003799 83.0 152.007095 42.0 167.035004 629.0 168.038406 398.0 179.034897 74.0 180.037994 53.0 189.055695 21.0 190.059296 17.0 191.0345 13.0 230.089096 12.0 256.032501 12.0 256.070099 14.0 258.037994 11.0 271.024689 11.0 271.060303 11.0 272.028015 29.0 272.062286 14.0 273.032593 15.0 273.076904 422.0 274.031708 35.0 274.080292 999.0 298.080597 13.0 301.029602 22.0 302.033386 13.0 303.035706 37.0 436.084412 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332342 PEPMASS=952.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 287.0855 Da; putative annotation: N/A; putative formula: C11H18N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332342 SCANS=10803 71.013397 255.0 85.029297 149.0 89.0242 137.0 95.013802 96.0 103.948303 92.0 106.9599 85.0 113.024498 999.0 161.045593 553.0 166.054092 680.0 169.395004 109.0 179.056702 109.0 220.033295 82.0 223.981598 118.0 341.108307 315.0 430.116791 99.0 606.213196 111.0 665.214172 439.0 754.22229 272.0 759.009216 104.0 790.249084 148.0 916.284912 281.0 952.302612 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332343 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 64.4341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S045:scan:20005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332343 SCANS=10804 115.054901 85.0 135.080704 31.0 141.073807 87.0 143.048996 95.0 169.065994 999.0 170.072693 303.0 171.076294 17.0 185.099503 323.0 192.098404 120.0 229.084793 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332344 PEPMASS=292.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 203.0806 Da; putative annotation: N/A; putative formula: C9H9N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332344 SCANS=10805 55.0173 13.0 58.028198 26.0 59.012501 73.0 71.012497 34.0 72.991699 36.0 79.955704 97.0 80.963997 385.0 83.012703 95.0 85.028503 14.0 87.007698 191.0 88.038803 64.0 89.0233 999.0 98.023804 27.0 100.038902 38.0 101.023499 38.0 102.055 35.0 112.039299 34.0 119.033897 15.0 128.070801 12.0 129.018997 29.0 130.049606 84.0 140.0336 12.0 142.049698 105.0 144.066605 121.0 159.076202 12.0 166.032394 304.0 184.059799 15.0 201.088394 60.0 202.090393 35.0 203.997406 11.0 210.076706 12.0 213.024002 14.0 231.993698 16.0 246.0103 12.0 248.005997 53.0 291.99469 68.0 292.049194 108.0 292.105194 59.0 292.131897 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332345 PEPMASS=753.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 426.2636 Da; putative annotation: N/A; putative formula: C17H34N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332345 SCANS=10806 52.3904 238.0 56.8685 212.0 61.005501 217.0 66.855904 231.0 69.345703 233.0 69.879997 301.0 71.362297 232.0 76.036102 268.0 77.306 252.0 83.049698 901.0 91.913597 536.0 96.505898 305.0 100.969498 264.0 112.985802 812.0 121.029404 881.0 132.694397 300.0 161.060898 381.0 181.225906 343.0 193.909103 372.0 205.087097 999.0 228.045395 323.0 327.124603 350.0 419.735687 309.0 443.808289 308.0 570.342773 320.0 592.717529 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332346 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 146.1306 Da; putative annotation: N/A; putative formula: C4H14N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:2934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332346 SCANS=10807 51.6716 18.0 53.0415 19.0 59.012299 96.0 60.756599 19.0 71.012398 513.0 72.991699 53.0 73.028 179.0 74.887901 20.0 83.012398 89.0 85.028 276.0 87.007004 40.0 89.023003 161.0 95.012497 27.0 99.007301 96.0 101.022903 743.0 113.023003 345.0 119.033401 54.0 124.936302 23.0 131.043106 23.0 143.695602 22.0 145.122299 38.0 159.028595 79.0 161.044296 486.0 307.175995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332347 PEPMASS=699.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 520.3231 Da; putative annotation: N/A; putative formula: C31H52S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332347 SCANS=10808 50.2822 41.0 55.018101 67.0 55.261101 41.0 59.0131 999.0 69.608902 54.0 71.013199 586.0 73.0289 49.0 85.029198 184.0 87.008202 66.0 89.024002 530.0 91.834297 48.0 91.893204 59.0 97.029099 57.0 99.008499 94.0 101.0242 575.0 113.024399 365.0 113.514297 48.0 118.6987 52.0 119.035004 256.0 143.035004 80.0 161.045807 79.0 167.213806 52.0 179.056107 167.0 208.134506 53.0 221.065903 140.0 226.338104 51.0 278.0755 59.0 278.407806 59.0 506.526886 64.0 537.326416 269.0 621.675171 69.0 699.380371 710.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332348 PEPMASS=1136.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 779.5513 Da; putative annotation: N/A; putative formula: C39H77N3O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332348 SCANS=10809 245.156204 17.0 313.218811 227.0 339.197815 18.0 357.208313 999.0 358.211914 27.0 359.214905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332349 PEPMASS=371.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 192.1156 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098447_n:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332349 SCANS=10810 53.3624 79.0 54.898499 94.0 59.012299 569.0 67.479897 92.0 71.012398 450.0 85.027802 219.0 87.043701 139.0 89.023102 229.0 101.022797 358.0 103.867104 92.0 113.023399 130.0 186.042603 109.0 200.330704 115.0 209.117798 680.0 211.168503 106.0 371.171814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332350 PEPMASS=347.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 154.0021 Da; putative annotation: N/A; putative formula: C6H6N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Al.pr._SPIL1_1-B,4_01_18250:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332350 SCANS=10811 47.324501 13.0 54.544201 21.0 55.295502 14.0 59.316799 13.0 78.719498 13.0 83.749901 11.0 84.675697 18.0 90.801102 11.0 92.920601 15.0 95.948898 14.0 96.9627 18.0 105.232498 10.0 108.017097 16.0 111.919296 21.0 121.020401 15.0 121.093102 13.0 125.453003 15.0 128.558197 19.0 134.033295 216.0 135.043793 39.0 139.553696 14.0 144.842804 13.0 149.060593 90.0 150.063797 25.0 166.7686 13.0 170.158005 16.0 174.867203 12.0 178.028198 195.0 179.006195 17.0 181.768906 11.0 192.377197 14.0 192.464798 19.0 193.049606 999.0 194.052094 48.0 195.143295 14.0 201.025803 15.0 202.049606 13.0 207.059601 14.0 212.090698 14.0 222.104996 13.0 225.143997 13.0 253.078094 11.0 257.096191 11.0 311.248901 12.0 342.015503 16.0 344.239197 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332351 PEPMASS=972.491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 779.4557 Da; putative annotation: N/A; putative formula: C45H61N7O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:7030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332351 SCANS=10812 71.012299 420.0 72.819801 28.0 72.991501 613.0 73.027901 70.0 73.329399 23.0 75.007103 88.0 83.012398 24.0 83.184196 21.0 85.027901 312.0 87.007202 30.0 89.022797 202.0 92.108902 159.0 95.012299 97.0 96.015602 29.0 99.007698 57.0 101.023102 302.0 103.002296 218.0 104.005898 27.0 113.023003 999.0 114.026398 97.0 129.018494 55.0 130.997406 81.0 131.033707 112.0 132.288406 25.0 133.012604 39.0 149.0439 29.0 157.012405 45.0 161.044205 83.0 163.023193 39.0 165.704102 27.0 175.023804 176.0 176.028 38.0 193.034607 890.0 194.038101 184.0 317.227905 32.0 319.255005 30.0 840.409912 332.0 960.615601 33.0 964.952271 57.0 965.150085 65.0 972.419678 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332352 PEPMASS=505.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 164.1511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000788:scan:2469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332352 SCANS=10813 54.394299 10.0 59.012402 432.0 66.1866 44.0 66.1884 58.0 71.012398 15.0 84.989403 16.0 89.022903 137.0 92.926697 42.0 94.923599 542.0 101.023003 54.0 112.984001 11.0 113.023102 60.0 116.970901 186.0 118.968201 134.0 119.033401 84.0 141.016098 15.0 143.033997 37.0 161.0448 36.0 176.927094 80.0 177.0914 59.0 179.055603 273.0 198.975204 11.0 200.972107 12.0 221.083893 20.0 242.175797 51.0 258.920502 11.0 258.930389 136.0 270.798004 19.0 277.218292 11.0 281.248108 255.0 283.265106 13.0 284.267212 10.0 299.105103 18.0 315.305695 10.0 341.108185 999.0 341.203796 13.0 341.22171 65.0 363.091614 75.0 423.114014 18.0 445.092804 15.0 445.368988 43.0 505.309692 12.0 505.395905 11.0 505.498291 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332353 PEPMASS=373.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MEHP (delta mass: 96.032 Da; putative annotation: N/A; putative formula: C4H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332353 SCANS=10814 50.629601 28.0 55.173302 35.0 57.9748 30.0 68.013397 40.0 75.023201 269.0 87.081398 33.0 92.083603 63.0 94.446404 36.0 107.050102 59.0 121.029701 442.0 127.1129 366.0 128.115402 43.0 130.536606 37.0 134.037201 778.0 135.040604 43.0 144.490997 36.0 147.584198 34.0 222.706406 35.0 228.483002 41.0 233.154999 89.0 266.798096 37.0 277.144287 999.0 278.147614 174.0 323.228088 41.0 325.508606 36.0 330.49411 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332354 PEPMASS=216.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 71.0366 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_32_Pool_Hilic_neg-Pool:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332354 SCANS=10815 42.000599 327.0 54.0354 278.0 58.031898 144.0 87.057404 999.0 88.042099 827.0 127.046204 213.0 154.097305 938.0 198.086395 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332355 PEPMASS=338.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 147.0533 Da; putative annotation: N/A; putative formula: C5H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332355 SCANS=10816 59.013199 26.0 71.013298 50.0 72.992599 35.0 73.028999 29.0 75.008202 32.0 78.958603 20.0 83.789497 11.0 85.029198 48.0 87.0084 137.0 88.0401 13.0 88.987602 17.0 89.024101 39.0 91.913101 12.0 96.959999 19.0 96.969299 41.0 99.008598 61.0 101.0242 27.0 102.019699 11.0 113.024399 59.0 115.003502 17.0 118.998398 11.0 127.040199 16.0 128.035294 21.0 129.019394 19.0 131.034897 20.0 132.030197 43.0 135.029907 126.0 143.0457 15.0 145.050598 12.0 160.061493 12.0 165.040207 54.0 175.024994 16.0 176.056 41.0 191.046997 20.0 191.048996 15.0 191.056 999.0 192.059296 52.0 201.3423 10.0 202.072006 34.0 235.0457 16.0 241.0112 12.0 338.078186 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332356 PEPMASS=347.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 154.0008 Da; putative annotation: N/A; putative formula: C7H7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332356 SCANS=10817 62.030499 20.0 70.043297 24.0 77.1688 22.0 96.848 27.0 96.959 45.0 110.160599 20.0 115.515999 19.0 116.074097 26.0 117.457298 30.0 127.818001 22.0 130.104996 20.0 132.820999 25.0 134.035904 170.0 139.477402 23.0 144.185501 19.0 149.057999 69.0 150.011993 28.0 150.063599 43.0 152.299194 19.0 154.737595 18.0 159.309204 24.0 169.301102 27.0 177.085693 26.0 178.027893 239.0 178.626205 20.0 179.020401 35.0 187.071701 21.0 192.7108 19.0 192.7612 22.0 192.887405 29.0 193.051605 999.0 194.053894 136.0 198.142197 23.0 199.007797 18.0 213.846207 21.0 214.100693 23.0 216.070801 24.0 217.059494 23.0 219.057907 21.0 223.105804 17.0 227.166504 22.0 239.094193 19.0 242.909698 17.0 243.980896 18.0 256.06369 37.0 265.015198 18.0 294.133911 24.0 299.211914 23.0 303.719513 17.0 306.223206 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332357 PEPMASS=251.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 69.9689 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:7400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332357 SCANS=10818 64.8964 12.0 65.466797 13.0 67.977203 12.0 68.846298 13.0 75.444901 12.0 80.102402 14.0 81.524902 14.0 91.055099 12.0 91.913803 29.0 93.6819 15.0 94.585701 14.0 95.791199 13.0 105.034401 31.0 109.029602 36.0 118.676498 13.0 119.050301 20.0 120.045502 127.0 122.037697 21.0 124.946701 12.0 128.031204 15.0 135.045197 132.0 140.094101 15.0 148.295395 15.0 149.024307 77.0 151.039902 22.0 163.039993 245.0 165.055603 343.0 177.019196 60.0 177.055496 17.0 179.034897 48.0 187.539993 15.0 192.006393 50.0 195.425705 15.0 195.792801 13.0 207.0298 999.0 207.039902 27.0 208.033203 134.0 208.062302 22.0 209.035995 17.0 209.046005 52.0 209.063904 15.0 211.511398 15.0 251.019608 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332358 PEPMASS=375.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU083853 Dinoseb|2-butan-2-yl-4,6-dinitrophenol (delta mass: 135.9756 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:8396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332358 SCANS=10819 53.589298 54.0 53.8759 46.0 57.007301 53.0 60.214401 51.0 61.987999 112.0 64.622002 50.0 76.182297 51.0 138.507797 61.0 151.076508 100.0 176.0354 65.0 178.051498 65.0 179.071106 83.0 191.4366 62.0 192.067398 270.0 193.025406 958.0 194.046005 999.0 207.041306 198.0 209.019806 67.0 209.070496 92.0 221.057007 80.0 221.080093 60.0 222.065598 143.0 239.067505 892.0 326.094696 59.0 346.796112 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332359 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 224.1412 Da; putative annotation: N/A; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332359 SCANS=10820 57.033798 16.0 58.005299 24.0 59.013199 194.0 71.013397 564.0 72.992699 37.0 73.028999 110.0 83.013496 37.0 85.029297 145.0 87.008499 243.0 89.0242 390.0 95.013603 26.0 97.029602 52.0 99.008698 67.0 101.024399 416.0 105.0709 13.0 108.057999 19.0 113.024399 333.0 113.060799 53.0 119.034897 192.0 123.081497 48.0 125.024399 26.0 125.060799 28.0 129.019104 14.0 131.035004 18.0 135.0457 16.0 136.053101 15.0 137.024002 15.0 138.068802 51.0 139.066406 12.0 139.076599 135.0 143.035095 71.0 149.044998 16.0 149.061096 12.0 151.076508 264.0 152.048004 30.0 152.084305 664.0 153.092102 925.0 159.029907 81.0 161.045593 556.0 161.097198 13.0 165.092194 20.0 167.071594 30.0 179.056 96.0 190.064194 17.0 205.087402 111.0 205.123306 475.0 223.134003 578.0 313.273895 70.0 385.148987 67.0 385.187714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332360 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332360 SCANS=10821 51.4184 101.0 57.033298 198.0 59.0126 652.0 71.012398 424.0 72.9916 268.0 75.0075 273.0 80.929604 107.0 85.028 999.0 87.0075 265.0 88.863503 141.0 89.023201 106.0 90.732597 134.0 95.012604 221.0 95.048897 177.0 95.989304 94.0 96.604103 101.0 99.0075 299.0 103.002502 223.0 103.703102 94.0 109.028397 112.0 113.023003 956.0 115.002296 185.0 135.0439 448.0 139.038803 237.0 143.728302 112.0 202.061798 128.0 217.086304 425.0 219.064896 141.0 261.076813 915.0 261.113495 230.0 266.882904 115.0 295.090515 119.0 346.219391 130.0 428.900208 114.0 437.1073 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332361 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332361 SCANS=10822 57.033501 153.0 59.012501 999.0 70.880898 179.0 70.884201 308.0 71.012398 537.0 74.166496 155.0 77.283501 126.0 85.028198 352.0 86.161697 151.0 89.023003 346.0 93.560097 132.0 94.5364 134.0 99.0075 253.0 101.022797 375.0 107.505096 133.0 113.022797 256.0 119.033302 186.0 161.044403 139.0 195.065598 223.0 199.797104 166.0 292.336914 169.0 331.138489 385.0 375.128113 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332362 PEPMASS=254.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332362 SCANS=10823 52.016201 12.0 55.296001 14.0 59.5238 10.0 68.6931 10.0 69.4291 10.0 74.023697 14.0 76.815399 11.0 94.028702 450.0 99.0075 36.0 120.043999 78.0 122.023102 54.0 124.039001 134.0 125.023499 23.0 136.0392 79.0 138.054901 117.0 138.346497 15.0 150.054993 43.0 152.034302 20.0 152.070099 17.0 161.904007 14.0 166.050095 154.0 166.086304 13.0 168.065598 999.0 210.076706 14.0 247.792496 14.0 254.067902 48.0 254.102707 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332363 PEPMASS=581.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 238.1574 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332363 SCANS=10824 59.012402 145.0 68.147102 83.0 71.012497 377.0 89.023102 709.0 101.023201 420.0 106.892303 80.0 113.023201 245.0 116.927399 801.0 119.033798 271.0 138.8871 77.0 140.024094 77.0 141.757797 76.0 143.034393 112.0 151.039001 138.0 163.039505 159.0 165.054993 115.0 179.034698 120.0 179.055496 85.0 179.070908 94.0 181.049698 358.0 193.050293 138.0 211.060394 140.0 343.118103 336.0 373.129303 566.0 376.200409 87.0 535.276672 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332364 PEPMASS=623.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside (delta mass: 162.0482 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332364 SCANS=10825 137.025497 454.0 163.0448 158.0 179.035507 311.0 209.048599 45.0 239.055496 527.0 281.064087 156.0 461.125305 999.0 461.151306 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332365 PEPMASS=456.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 307.137 Da; putative annotation: N/A; putative formula: C13H26NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:4883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332365 SCANS=10826 58.004398 37.0 59.0121 746.0 71.0121 671.0 80.182999 33.0 85.027802 75.0 89.022598 653.0 101.022598 553.0 102.054298 999.0 113.022598 69.0 121.660202 34.0 131.033096 318.0 131.929398 39.0 144.076096 485.0 149.044006 316.0 180.048294 38.0 191.054901 61.0 324.601196 38.0 359.240814 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332366 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100502 7-Hydroxy-4-methylcoumarin|4-MU|4-Methylumbelliferone|beta-Methylumbelliferone|Hymecromone|Cholestil (delta mass: 131.9691 Da; putative annotation: N/A; putative formula: C3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332366 SCANS=10827 59.012501 64.0 71.012398 35.0 89.023003 62.0 91.054001 11.0 96.959 11.0 98.0233 15.0 101.022903 26.0 109.0158 17.0 113.023201 11.0 119.033997 13.0 119.048897 192.0 127.075104 41.0 129.033401 56.0 130.041107 28.0 131.048904 144.0 133.028198 867.0 135.043396 12.0 145.028702 35.0 146.035995 72.0 147.0439 391.0 147.055893 13.0 157.028107 12.0 158.036606 36.0 160.015396 23.0 173.023895 18.0 174.031204 139.0 175.039001 999.0 180.995697 18.0 219.029007 121.0 263.017609 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332367 PEPMASS=474.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 325.1158 Da; putative annotation: N/A; putative formula: C15H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G6:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332367 SCANS=10828 59.013199 362.0 70.3843 164.0 71.013199 371.0 72.363197 148.0 83.236603 152.0 89.024101 999.0 94.431396 142.0 101.024498 186.0 109.653801 177.0 113.024696 275.0 125.024101 356.0 131.035095 227.0 135.173706 187.0 149.046295 243.0 161.045197 176.0 219.934006 174.0 255.813797 172.0 261.623505 203.0 269.549408 189.0 288.79071 208.0 293.086487 259.0 311.057587 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332368 PEPMASS=456.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 84.9788 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332368 SCANS=10829 53.3554 20.0 55.5387 20.0 61.9869 186.0 69.324303 19.0 69.670998 21.0 75.007301 33.0 85.028099 23.0 93.222198 25.0 113.023003 138.0 121.028099 308.0 139.738602 23.0 188.056 53.0 193.588104 29.0 220.536407 29.0 231.050095 37.0 249.061096 490.0 305.66571 29.0 366.579987 27.0 371.098785 824.0 372.101288 50.0 456.076294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332369 PEPMASS=955.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 762.9194 Da; putative annotation: N/A; putative formula: C24H17N3O16S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:4907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332369 SCANS=10830 71.012398 70.0 72.9916 105.0 73.028099 10.0 85.027901 62.0 89.022903 39.0 95.012398 17.0 101.022903 32.0 103.002197 38.0 113.023003 133.0 131.033707 29.0 133.012802 24.0 157.013107 13.0 163.0233 11.0 175.023697 10.0 193.034393 268.0 501.327087 11.0 955.455017 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332370 PEPMASS=459.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 270.0868 Da; putative annotation: N/A; putative formula: C9H19O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332370 SCANS=10831 53.773399 21.0 59.013 43.0 66.264198 21.0 69.033798 83.0 70.160202 27.0 71.0131 125.0 72.9925 184.0 75.008102 234.0 75.170403 27.0 78.100098 27.0 79.379898 29.0 81.034103 63.0 82.509903 24.0 83.049599 53.0 85.0289 84.0 87.008202 58.0 90.8993 29.0 97.029099 263.0 99.0084 94.0 99.044899 75.0 105.524902 30.0 109.029602 124.0 115.003799 47.0 117.019699 39.0 123.045403 39.0 125.024696 49.0 127.0037 34.0 127.040001 64.0 131.643204 27.0 135.0298 62.0 141.019302 254.0 143.034897 156.0 149.023804 34.0 153.019196 143.0 155.035095 137.0 158.164093 30.0 167.0345 47.0 171.0298 999.0 175.024994 88.0 175.782898 28.0 189.041 75.0 196.930695 35.0 211.024902 63.0 229.035004 191.0 303.108185 159.0 305.123291 123.0 353.014801 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332371 PEPMASS=192.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100936 Daphnetin|7,8-Dihydroxycoumarin|Daphnetol (delta mass: 15.0224 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332371 SCANS=10832 65.0019 45.0 77.0383 49.0 93.033203 192.0 95.012703 18.0 95.048897 110.0 105.032898 34.0 121.028 208.0 123.043602 134.0 149.022903 295.0 149.035202 10.0 163.038605 19.0 177.018097 999.0 178.023499 20.0 191.034195 18.0 192.041702 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332372 PEPMASS=525.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU087452 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 360.0846 Da; putative annotation: N/A; putative formula: C18H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332372 SCANS=10833 81.0345 167.0 92.026802 97.0 93.034599 244.0 95.013802 21.0 107.050598 13.0 108.021797 27.0 109.029602 74.0 121.029602 389.0 122.037399 59.0 123.045197 80.0 133.029602 17.0 135.008896 22.0 136.016602 96.0 137.024506 999.0 137.030502 20.0 149.024399 84.0 150.032303 659.0 151.040497 18.0 153.019394 393.0 164.048004 36.0 165.055695 446.0 173.500397 38.0 180.042892 45.0 195.066299 211.0 202.078796 353.0 202.095993 63.0 202.100601 45.0 202.107803 25.0 212.627701 11.0 279.05011 13.0 387.109711 11.0 403.103607 193.0 477.155792 115.0 479.300812 19.0 507.163513 11.0 525.140015 198.0 525.177917 184.0 525.340576 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332373 PEPMASS=415.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 72.0205 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-p5h-2_IR002__168:scan:4326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332373 SCANS=10834 59.012199 999.0 61.957298 84.0 62.4599 99.0 71.0121 668.0 89.022697 612.0 93.877998 106.0 101.022697 564.0 113.022598 172.0 124.140602 121.0 139.869904 98.0 150.360992 112.0 155.424896 112.0 158.144806 113.0 168.528397 125.0 209.586197 114.0 219.123001 121.0 234.444595 107.0 293.664001 104.0 355.122894 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332374 PEPMASS=477.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 328.1526 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332374 SCANS=10835 55.017899 20.0 57.034 35.0 59.013302 753.0 69.033997 26.0 71.013199 836.0 72.992401 31.0 73.029297 174.0 83.013603 80.0 85.028999 189.0 87.0084 110.0 89.0243 731.0 95.013397 20.0 97.029503 44.0 99.0084 70.0 101.024399 534.0 111.008698 39.0 113.024696 243.0 119.035004 42.0 121.1026 75.0 125.024002 51.0 131.035294 547.0 143.035095 23.0 149.044907 202.0 159.029999 22.0 161.024994 27.0 161.046295 82.0 165.093002 12.0 167.107193 90.0 175.097305 10.0 191.055801 251.0 233.066498 20.0 301.168396 27.0 433.2034 40.0 477.200989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332375 PEPMASS=463.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0895 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332375 SCANS=10836 57.0331 158.0 59.012299 196.0 61.587502 65.0 62.484699 65.0 71.012299 130.0 77.159302 70.0 89.023003 999.0 99.043602 90.0 101.023102 186.0 113.022697 94.0 138.031204 288.0 139.038803 253.0 161.0439 429.0 181.049393 164.0 251.113205 129.0 288.215515 104.0 301.092987 412.0 371.166504 87.0 388.976013 85.0 438.446198 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332376 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0687 Da; putative annotation: METHYL GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332376 SCANS=10837 55.017899 76.0 57.0336 134.0 59.012798 909.0 69.033501 111.0 71.012802 705.0 72.992104 287.0 73.028503 705.0 75.007698 577.0 80.964401 71.0 81.0336 180.0 83.012604 204.0 83.049301 84.0 85.028503 807.0 87.001701 70.0 87.007698 999.0 89.023598 341.0 95.012802 78.0 95.049202 69.0 97.028397 94.0 99.007797 240.0 99.044296 294.0 101.023399 798.0 103.039101 71.0 109.028297 89.0 110.9748 110.0 111.007797 97.0 111.043999 84.0 113.023399 826.0 115.0392 98.0 117.018303 68.0 119.033897 77.0 125.023903 120.0 125.871696 80.0 127.0392 115.0 129.018402 236.0 129.054901 336.0 131.034302 108.0 143.034302 235.0 157.013901 97.0 161.0448 243.0 163.061005 307.0 175.024307 95.0 177.075806 174.0 189.0914 71.0 225.644104 81.0 295.086914 94.0 295.127686 116.0 302.943115 70.0 339.082886 274.0 339.134003 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332377 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 258.0744 Da; putative annotation: N/A; putative formula: C14H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332377 SCANS=10838 58.595299 17.0 59.012299 102.0 65.6623 18.0 67.403297 20.0 71.012199 39.0 71.077797 20.0 71.681801 20.0 72.991501 24.0 73.962303 21.0 75.007202 64.0 78.957802 30.0 89.022797 38.0 96.968201 51.0 101.023003 27.0 125.023003 24.0 127.352997 21.0 137.023193 27.0 142.899002 21.0 149.023895 24.0 153.018295 33.0 153.054703 108.0 153.369003 20.0 161.023193 27.0 164.047699 33.0 165.018494 152.0 165.055206 68.0 166.026001 165.0 167.020706 41.0 167.034195 45.0 168.042007 184.0 179.034393 159.0 179.070297 51.0 180.042099 333.0 181.049805 379.0 183.065506 527.0 194.057907 95.0 195.065704 999.0 196.068893 36.0 209.082703 24.0 210.052994 153.0 210.934906 23.0 211.060303 105.0 225.076508 514.0 243.087799 37.0 276.721985 23.0 331.082306 84.0 331.119385 51.0 346.106689 130.0 361.129913 397.0 453.138885 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332378 PEPMASS=271.739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 78.6971 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332378 SCANS=10839 79.956299 21.0 96.959 57.0 134.036301 83.0 137.0233 12.0 149.059692 124.0 178.026199 174.0 192.065598 12.0 193.049606 999.0 193.064804 19.0 193.092804 15.0 229.0168 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332379 PEPMASS=1252.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isosulochrin (delta mass: 920.9931 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E9_BE9_01_3275:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332379 SCANS=10840 92.342499 11.0 95.012901 30.0 105.033302 55.0 106.038101 62.0 122.034599 24.0 123.007698 60.0 123.044701 438.0 124.052002 28.0 138.030594 43.0 149.023499 999.0 149.077698 25.0 156.0616 17.0 165.0233 23.0 166.028198 52.0 167.035095 54.0 181.050293 425.0 217.006393 36.0 225.058807 19.0 228.0298 12.0 239.040802 17.0 240.045395 36.0 242.064102 19.0 255.054306 13.0 271.082611 26.0 284.0289 88.0 298.047211 34.0 299.057404 667.0 300.060913 57.0 313.069092 108.0 327.052887 20.0 330.497314 11.0 331.081696 926.0 331.169403 21.0 332.0867 158.0 354.980988 12.0 549.289124 17.0 567.050903 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332380 PEPMASS=483.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run23:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332380 SCANS=10841 59.013199 139.0 61.0341 13.0 61.268902 18.0 64.441299 13.0 69.440102 16.0 69.6856 18.0 71.013397 65.0 73.781502 15.0 80.819801 15.0 83.049797 176.0 85.029198 23.0 90.653397 15.0 93.034302 34.0 101.024498 53.0 108.021599 19.0 109.029503 188.0 111.045303 280.0 113.024597 38.0 121.029503 39.0 123.045097 550.0 125.0243 40.0 129.377594 19.0 137.024307 202.0 138.311096 16.0 151.776001 17.0 152.0112 38.0 153.018906 35.0 155.035004 465.0 156.738907 19.0 159.030197 21.0 161.045502 256.0 175.003799 25.0 192.121399 16.0 193.014099 174.0 210.442993 16.0 215.033798 18.0 244.2556 18.0 273.098114 21.0 285.09671 77.0 301.034698 65.0 317.088409 114.0 319.045898 51.0 338.684601 20.0 423.129913 999.0 434.304688 30.0 435.611694 22.0 483.095306 174.0 483.181488 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332381 PEPMASS=547.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 398.134 Da; putative annotation: N/A; putative formula: C18H18N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332381 SCANS=10842 58.555302 99.0 59.0131 372.0 59.572899 100.0 67.028801 103.0 69.293404 106.0 71.013199 415.0 80.158203 121.0 87.0084 173.0 89.024002 871.0 91.913696 576.0 93.614601 132.0 95.437302 110.0 101.0243 421.0 109.1698 123.0 113.0243 197.0 115.003899 288.0 120.2957 136.0 125.024597 414.0 131.035095 406.0 134.616196 111.0 135.117706 150.0 146.168503 149.0 149.045593 522.0 168.006104 140.0 169.014099 999.0 175.024704 866.0 179.1082 253.0 179.204895 125.0 185.726501 126.0 191.056503 452.0 192.888702 133.0 201.503403 152.0 202.815796 115.0 264.917114 129.0 274.421204 126.0 275.129608 138.0 338.560791 121.0 380.397186 147.0 393.032806 131.0 501.174194 439.0 541.709229 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332382 PEPMASS=557.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 378.2036 Da; putative annotation: N/A; putative formula: C25H32O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332382 SCANS=10843 52.877102 86.0 54.8964 87.0 57.572601 96.0 58.283699 96.0 59.013199 455.0 60.6908 93.0 61.261101 91.0 61.346401 100.0 64.614998 86.0 66.629501 94.0 69.738197 103.0 70.288597 95.0 71.013298 538.0 71.467102 84.0 75.7145 92.0 77.938698 97.0 83.045601 96.0 85.028999 160.0 89.024002 999.0 91.9132 243.0 95.331001 104.0 97.375099 103.0 101.024101 616.0 112.985603 458.0 113.024399 610.0 119.035004 356.0 122.486397 103.0 125.024597 196.0 131.034897 508.0 141.878998 106.0 149.045502 309.0 157.013901 174.0 158.978195 132.0 161.0457 319.0 169.014297 449.0 170.087708 106.0 178.949799 98.0 179.055801 258.0 181.013901 100.0 201.388397 119.0 210.148193 115.0 300.99881 542.0 309.112915 124.0 333.469788 115.0 382.742493 108.0 383.007385 114.0 391.029602 591.0 467.037994 163.0 469.288513 117.0 489.216705 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332383 PEPMASS=545.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:10214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332383 SCANS=10844 51.740002 79.0 55.645199 97.0 56.098999 83.0 57.265701 86.0 59.0131 108.0 63.776901 104.0 64.1092 111.0 71.144203 101.0 71.202499 86.0 74.3172 94.0 77.1511 92.0 83.049797 541.0 85.029297 201.0 109.029198 256.0 109.119904 109.0 117.722 89.0 121.029503 579.0 124.262497 95.0 125.0243 297.0 134.809998 123.0 140.862701 92.0 147.045197 151.0 168.863098 104.0 169.014404 152.0 179.071503 166.0 202.136505 116.0 202.407593 105.0 205.086807 999.0 206.090103 143.0 258.991394 120.0 273.519897 128.0 291.741211 128.0 300.998901 146.0 327.123291 692.0 328.128296 263.0 389.726105 105.0 449.494995 116.0 464.385895 111.0 514.595398 128.0 523.478027 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332384 PEPMASS=749.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 600.1904 Da; putative annotation: N/A; putative formula: C29H28N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332384 SCANS=10845 59.012699 375.0 71.012802 688.0 73.028397 310.0 76.403099 233.0 80.378899 236.0 85.028397 311.0 89.023201 844.0 100.702904 237.0 101.023399 644.0 113.0233 999.0 128.034195 690.0 131.033798 758.0 149.044495 325.0 149.972397 283.0 251.670898 235.0 263.075989 404.0 306.177887 247.0 306.213409 420.0 321.867889 256.0 371.704712 248.0 377.110107 334.0 395.118195 518.0 527.162781 351.0 749.237427 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332385 PEPMASS=285.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 175.0631 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:6056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332385 SCANS=10846 59.012798 95.0 66.033798 43.0 71.012901 12.0 74.023697 78.0 82.028801 101.0 88.039398 18.0 89.023399 22.0 96.044197 24.0 110.023697 999.0 110.030403 19.0 111.019096 75.0 113.022903 10.0 114.054901 45.0 116.070801 26.0 120.044403 28.0 121.884598 10.0 122.023697 44.0 124.039398 11.0 129.102295 30.0 130.086395 95.0 134.155197 11.0 136.039398 17.0 138.055099 13.0 140.0345 151.0 144.0439 13.0 152.034805 13.0 153.029495 91.0 157.133698 15.0 164.034698 51.0 167.081696 20.0 168.066406 12.0 172.075699 19.0 173.092407 19.0 181.050201 12.0 182.044907 54.0 188.236893 10.0 200.055298 16.0 201.124207 28.0 213.124207 94.0 225.112701 26.0 241.097198 123.0 241.119507 11.0 241.156906 46.0 242.066803 138.0 281.353699 11.0 285.087189 196.0 285.144989 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332386 PEPMASS=721.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 572.1762 Da; putative annotation: N/A; putative formula: C26H38O8P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332386 SCANS=10847 59.012901 316.0 71.012703 808.0 73.028503 353.0 81.432503 89.0 85.028503 269.0 87.008003 120.0 89.023499 397.0 101.023499 739.0 108.680801 83.0 113.023399 503.0 128.033997 182.0 131.033798 932.0 149.044998 205.0 175.039703 230.0 193.050507 494.0 203.055801 307.0 221.470901 182.0 235.059799 153.0 265.071899 999.0 268.717102 91.0 273.421295 103.0 325.093811 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332387 PEPMASS=341.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 56.9078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Q:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332387 SCANS=10848 53.926498 18.0 63.962101 135.0 64.969803 130.0 67.631401 17.0 68.995201 80.0 70.464996 19.0 83.917503 17.0 92.995598 19.0 107.522499 18.0 107.739098 19.0 112.985603 222.0 121.927101 17.0 127.403198 16.0 130.992706 26.0 139.994095 136.0 141.001602 599.0 154.992401 30.0 155.9879 21.0 158.873795 18.0 164.074799 173.0 182.9879 24.0 192.989395 88.0 194.988205 19.0 198.059601 537.0 203.313599 17.0 204.989105 20.0 205.008896 19.0 212.996704 24.0 214.9935 29.0 216.989304 357.0 217.007904 29.0 232.984497 40.0 236.995895 252.0 240.106796 124.0 240.990799 23.0 250.171005 19.0 252.988998 23.0 254.986801 105.0 255.988007 23.0 257.002197 29.0 260.977203 30.0 280.983093 36.0 284.096191 999.0 284.128204 33.0 292.983398 21.0 295.719299 20.0 300.992188 85.0 320.979095 28.0 340.986786 34.0 341.181885 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332388 PEPMASS=371.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 210.1621 Da; putative annotation: N/A; putative formula: C13H22O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G5:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332388 SCANS=10849 51.963299 10.0 53.0658 10.0 55.0182 53.0 57.033798 48.0 59.013199 520.0 69.034103 15.0 71.013397 968.0 73.028999 365.0 75.0084 21.0 77.914398 11.0 79.811897 15.0 83.013496 142.0 85.029198 463.0 87.008499 44.0 87.045097 19.0 87.629097 14.0 89.0187 21.0 89.0242 325.0 91.918503 18.0 95.013496 73.0 96.504303 15.0 97.029297 39.0 99.008698 159.0 99.045097 16.0 101.024399 999.0 111.009598 14.0 113.024498 508.0 115.040398 28.0 115.376602 14.0 119.035202 79.0 123.046799 14.0 125.0242 34.0 125.061096 23.0 129.019302 29.0 131.034698 23.0 135.994003 14.0 143.034607 34.0 149.046402 13.0 159.029907 113.0 161.045807 428.0 171.103699 15.0 184.348999 12.0 209.154907 92.0 245.366501 14.0 327.117401 14.0 327.216187 19.0 371.207306 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332389 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332389 SCANS=10850 55.0187 27.0 57.034302 28.0 58.005699 19.0 59.013599 509.0 71.013802 380.0 72.993103 20.0 73.029404 253.0 75.008698 22.0 83.013802 104.0 85.029404 297.0 87.008598 84.0 89.0243 131.0 95.014 27.0 99.008698 91.0 101.024399 999.0 111.008904 30.0 113.024399 247.0 129.019104 21.0 131.034897 138.0 143.035004 18.0 159.029205 25.0 161.045502 44.0 221.066605 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332390 PEPMASS=645.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.0456 Da; putative annotation: N/A; putative formula: C19H14N8OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332390 SCANS=10851 59.013901 999.0 70.643303 124.0 71.013702 491.0 75.399803 155.0 85.029404 171.0 89.024597 163.0 113.0243 308.0 141.0168 364.0 157.861404 150.0 161.0466 306.0 341.0625 178.0 503.087891 318.0 525.069885 198.0 528.532471 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332391 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 388.1524 Da; putative annotation: N/A; putative formula: C21H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1p:scan:3410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332391 SCANS=10852 59.012299 218.0 71.012299 161.0 85.028198 22.0 89.022903 418.0 101.023003 35.0 113.023003 66.0 119.033699 27.0 131.033707 176.0 149.044403 436.0 283.098511 10.0 298.121307 29.0 310.119293 11.0 311.092896 189.0 311.127594 12.0 325.108093 35.0 326.115997 331.0 327.120087 31.0 340.935089 12.0 341.139404 999.0 342.142303 91.0 491.190491 54.0 537.121582 11.0 537.196289 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332392 PEPMASS=275.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_39LM_BESC-360-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run132:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332392 SCANS=10853 50.3162 21.0 50.344299 20.0 51.534901 18.0 53.959801 19.0 58.005402 26.0 59.013199 372.0 71.013397 687.0 72.992798 48.0 73.028999 110.0 79.957001 133.0 83.013496 40.0 85.029297 118.0 87.008598 56.0 89.0243 999.0 95.013901 52.0 97.258797 23.0 99.008598 43.0 101.024498 779.0 105.603699 24.0 113.024597 490.0 119.035004 558.0 131.0354 38.0 143.035095 78.0 159.029602 46.0 161.045593 298.0 179.056503 104.0 221.6203 21.0 226.886703 24.0 275.065887 26.0 275.089905 52.0 275.114197 134.0 275.169006 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332393 PEPMASS=519.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 370.1057 Da; putative annotation: N/A; putative formula: C23H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:8949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332393 SCANS=10854 55.722401 98.0 55.828701 84.0 59.0131 488.0 66.606598 92.0 71.013199 373.0 76.441704 110.0 77.907799 91.0 89.024002 999.0 89.583801 101.0 97.720901 102.0 97.942398 118.0 101.024002 141.0 109.029503 125.0 113.024399 140.0 119.034897 234.0 121.029404 123.0 128.509995 100.0 135.044998 535.0 152.487106 104.0 153.514801 102.0 177.055695 192.0 179.055893 170.0 189.055496 219.0 196.026703 114.0 203.071503 884.0 307.74881 110.0 325.10849 393.0 369.097687 411.0 400.352905 122.0 438.252594 114.0 494.137909 122.0 519.151611 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332394 PEPMASS=625.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 284.2357 Da; putative annotation: N/A; putative formula: C17H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332394 SCANS=10855 71.014099 260.0 72.993202 20.0 83.014297 25.0 85.029999 45.0 87.009399 74.0 89.025101 337.0 95.014801 26.0 99.009697 18.0 101.025398 214.0 113.025803 196.0 119.035896 134.0 125.0252 13.0 131.035004 25.0 143.034805 63.0 149.044601 16.0 161.044907 58.0 179.054398 99.0 255.2332 999.0 269.248596 74.0 293.212494 21.0 297.243988 31.0 323.098602 178.0 341.109192 322.0 579.339417 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332395 PEPMASS=252.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_16_T10_NEG:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332395 SCANS=10856 66.0345 22.0 88.039703 29.0 88.040497 32.0 88.041199 26.0 92.047997 24.0 92.048897 75.0 92.049698 129.0 92.050598 170.0 92.051399 133.0 92.0522 77.0 92.053101 24.0 94.028198 41.0 94.029099 69.0 94.029999 77.0 94.0308 52.0 94.0317 27.0 108.045197 28.0 108.046303 27.0 119.0494 25.0 119.050598 26.0 120.039803 26.0 120.0411 88.0 120.042297 316.0 120.043602 647.0 120.0448 999.0 120.046097 990.0 120.047302 635.0 120.048599 304.0 120.049797 85.0 120.051102 24.0 134.060394 24.0 134.061798 24.0 147.030594 44.0 147.032303 59.0 147.033997 47.0 147.035706 26.0 160.038895 28.0 160.040802 30.0 160.042801 24.0 162.048706 42.0 162.050705 167.0 162.052597 402.0 162.054596 657.0 162.056503 737.0 162.058502 510.0 162.060501 271.0 162.062393 81.0 162.064407 24.0 252.083694 21.0 252.087494 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332396 PEPMASS=403.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:10142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332396 SCANS=10857 50.097 153.0 53.444801 160.0 56.498901 164.0 57.025398 176.0 61.541302 163.0 75.4701 182.0 77.415398 188.0 83.049698 871.0 84.607903 178.0 103.047997 191.0 104.6828 231.0 109.029404 679.0 109.528397 211.0 111.963699 193.0 114.736298 192.0 116.378601 169.0 121.029602 907.0 127.949501 199.0 147.045303 216.0 173.060699 247.0 195.203506 191.0 205.086807 999.0 234.199203 214.0 239.362396 181.0 262.126587 219.0 265.850403 222.0 295.688385 199.0 300.99939 380.0 327.124298 303.0 353.614288 207.0 353.706207 220.0 359.150391 256.0 382.090607 233.0 403.139496 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332397 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 152.0472 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_25RZM_BESC-307-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run554:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332397 SCANS=10858 59.013699 140.0 71.013802 56.0 72.461197 13.0 74.519203 12.0 85.029503 16.0 89.0243 266.0 98.139099 13.0 101.024399 77.0 104.6987 13.0 113.024498 107.0 119.035004 184.0 121.029404 16.0 123.040398 16.0 123.045197 315.0 131.034897 22.0 132.046402 14.0 143.035095 42.0 149.045395 16.0 161.045502 113.0 173.498505 32.0 179.056198 999.0 202.044098 36.0 202.078796 430.0 202.101105 39.0 202.107193 25.0 224.676407 11.0 225.0616 26.0 285.098114 71.0 331.103302 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332398 PEPMASS=447.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 218.9488 Da; putative annotation: N/A; putative formula: C6H5NO2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332398 SCANS=10859 78.957901 63.0 96.969398 47.0 138.983505 252.0 167.953506 231.0 195.948502 183.0 210.995697 172.0 211.005905 69.0 218.038803 211.0 229.012894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332399 PEPMASS=549.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 208.0547 Da; putative annotation: N/A; putative formula: N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2li_neg:scan:12494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332399 SCANS=10860 52.778 68.0 58.013901 74.0 71.012802 315.0 89.023499 574.0 92.2201 352.0 101.023499 253.0 113.023003 177.0 119.033897 379.0 124.674896 93.0 143.033905 172.0 147.515701 87.0 161.044601 106.0 172.404999 108.0 179.054596 307.0 179.212204 85.0 221.065002 292.0 249.059799 369.0 323.095398 716.0 341.105804 999.0 374.584808 93.0 425.037811 99.0 503.159912 254.0 531.605713 90.0 545.958984 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332400 PEPMASS=414.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 155.9576 Da; putative annotation: N/A; putative formula: C2H8P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_B:scan:3581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332400 SCANS=10861 59.012299 11.0 72.561699 18.0 78.957603 999.0 96.968201 328.0 119.0159 37.0 138.978699 32.0 156.935593 112.0 216.902603 40.0 234.913498 117.0 241.0121 165.0 258.914093 10.0 259.022705 268.0 282.969086 20.0 300.977997 107.0 318.989594 218.0 329.439087 10.0 342.933807 86.0 360.946198 101.0 370.868805 18.0 378.856293 52.0 378.955597 142.0 396.244995 15.0 396.865906 64.0 396.96579 67.0 414.822205 48.0 415.287201 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332401 PEPMASS=380.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 34.8995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:7302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332401 SCANS=10862 50.427299 103.0 51.7229 110.0 55.323502 98.0 60.029598 102.0 60.3946 105.0 65.103699 99.0 77.649597 137.0 84.071198 115.0 87.563599 113.0 94.590797 104.0 96.109596 143.0 101.949699 123.0 107.507103 115.0 109.766296 123.0 119.242203 134.0 119.378799 121.0 133.134903 134.0 155.697495 121.0 165.055695 782.0 174.956299 199.0 179.054504 132.0 179.070908 284.0 187.003693 148.0 187.097504 198.0 187.807205 119.0 189.018799 118.0 194.3293 124.0 201.019104 169.0 206.680099 132.0 213.633606 141.0 216.007004 150.0 217.014206 197.0 234.016296 152.0 244.001404 474.0 248.032196 199.0 254.051895 127.0 259.900909 126.0 261.004211 703.0 262.007507 187.0 274.952911 133.0 277.034607 146.0 303.014587 668.0 304.019897 186.0 313.028992 199.0 320.017395 134.0 333.125885 158.0 335.040802 239.0 345.134705 741.0 379.030792 999.0 380.0336 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332402 PEPMASS=365.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 145.0184 Da; putative annotation: N/A; putative formula: C7H4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332402 SCANS=10863 58.028801 105.0 59.012798 573.0 71.012901 407.0 72.992104 240.0 73.028503 148.0 75.007797 187.0 78.958 118.0 80.964104 160.0 83.012802 117.0 85.028503 323.0 86.023804 108.0 87.007797 438.0 89.023399 219.0 96.959297 205.0 98.023804 134.0 99.007896 203.0 100.039398 999.0 101.023499 434.0 103.002701 121.0 103.919403 187.0 110.023903 139.0 110.060097 138.0 111.007797 135.0 112.039497 344.0 113.023499 406.0 119.034103 237.0 124.039497 199.0 126.055099 139.0 127.0392 151.0 128.034302 127.0 138.055099 139.0 142.050003 107.0 143.033997 114.0 154.050293 139.0 173.096497 112.0 174.091904 109.0 174.955505 237.0 202.072006 255.0 233.092896 104.0 233.129593 173.0 234.113602 118.0 259.108795 123.0 277.11911 153.0 320.127106 108.0 321.111786 240.0 364.071106 116.0 364.1091 176.0 364.118011 184.0 365.097809 546.0 365.1362 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332403 PEPMASS=655.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 314.1216 Da; putative annotation: N/A; putative formula: C16H20N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332403 SCANS=10864 86.676498 31.0 89.023598 234.0 94.957901 31.0 101.023499 186.0 113.023499 125.0 119.034203 116.0 139.863998 29.0 143.034195 44.0 145.060593 26.0 151.060196 162.0 161.044403 175.0 173.527496 54.0 173.545502 625.0 179.055099 243.0 207.051102 50.0 212.494904 35.0 221.065506 100.0 225.064606 29.0 225.104202 28.0 235.007996 29.0 313.113495 999.0 341.107788 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332404 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 96.0575 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H7:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332404 SCANS=10865 53.0849 125.0 53.207298 138.0 54.8633 143.0 59.013199 999.0 70.3731 145.0 71.013199 202.0 72.360397 177.0 73.028999 255.0 73.142899 152.0 75.008003 166.0 78.958702 262.0 79.310898 155.0 85.029297 319.0 85.739799 169.0 87.044701 182.0 96.969597 201.0 101.0242 176.0 102.417503 177.0 113.024399 213.0 113.0606 216.0 125.060898 321.0 125.920303 173.0 133.423599 175.0 150.408203 183.0 153.091904 191.0 165.055695 327.0 175.0979 232.0 189.113602 284.0 253.407898 218.0 259.119812 590.0 259.154205 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332405 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 284.1987 Da; putative annotation: N/A; putative formula: C16H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332405 SCANS=10866 51.026798 53.0 56.615002 13.0 57.034199 15.0 59.013401 61.0 71.013802 94.0 72.992798 43.0 74.379799 13.0 75.008598 155.0 85.029404 181.0 87.008499 69.0 89.0242 26.0 89.428398 15.0 92.059402 15.0 92.064796 31.0 95.013901 36.0 99.008598 62.0 103.003899 35.0 106.856003 17.0 111.009102 20.0 112.015999 17.0 113.024399 492.0 116.6287 13.0 117.019096 27.0 129.019302 32.0 129.0923 24.0 131.035004 24.0 139.003601 16.0 153.091904 17.0 155.070801 20.0 157.014206 97.0 173.081497 58.0 175.024796 125.0 193.035294 60.0 247.172897 18.0 254.775894 15.0 255.234207 64.0 265.180695 57.0 283.191406 299.0 283.221313 23.0 341.915588 16.0 391.225494 23.0 397.221313 29.0 399.202393 18.0 441.2117 42.0 459.223694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332406 PEPMASS=749.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 574.2408 Da; putative annotation: N/A; putative formula: C22H42N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332406 SCANS=10867 59.013599 70.0 62.531898 20.0 69.904297 20.0 71.013496 64.0 71.590897 22.0 72.342796 25.0 72.992897 56.0 75.0084 29.0 85.029297 179.0 89.0243 40.0 95.013496 41.0 97.619102 19.0 97.956703 20.0 99.008499 63.0 101.0242 28.0 103.0037 95.0 113.0243 999.0 123.851097 24.0 129.018997 34.0 131.035004 44.0 140.950104 26.0 152.677094 25.0 157.014496 34.0 158.037399 82.0 162.598206 22.0 167.107498 375.0 169.066498 27.0 173.060196 41.0 175.024506 427.0 175.076797 37.0 185.097397 67.0 193.035202 830.0 203.867294 25.0 229.087402 82.0 294.998688 25.0 343.140411 120.0 405.118011 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332407 PEPMASS=631.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 452.2422 Da; putative annotation: N/A; putative formula: C25H32N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332407 SCANS=10868 50.785999 56.0 54.914299 44.0 59.012901 999.0 60.016399 47.0 60.5261 40.0 61.0173 66.0 71.012901 641.0 71.5271 45.0 72.016403 84.0 73.028503 266.0 76.812202 43.0 77.690903 47.0 83.012901 78.0 84.774101 45.0 85.028603 280.0 87.843002 44.0 89.023499 479.0 95.012802 64.0 99.007896 99.0 101.023499 824.0 102.026802 71.0 103.027901 59.0 103.0392 94.0 108.210197 49.0 109.556503 46.0 113.023697 307.0 114.026703 72.0 119.034203 194.0 122.591499 53.0 129.238602 51.0 131.034195 71.0 139.010406 42.0 143.034393 125.0 159.028702 53.0 161.0448 419.0 162.048401 179.0 163.060394 93.0 190.074997 46.0 205.071793 64.0 217.579407 87.0 281.768311 48.0 303.504211 80.0 405.007385 60.0 439.233307 182.0 485.303711 167.0 585.292419 640.0 631.361511 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332408 PEPMASS=1109.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 656.2955 Da; putative annotation: N/A; putative formula: C35H48N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332408 SCANS=10869 71.012497 52.0 72.185997 25.0 72.991699 41.0 75.007301 36.0 78.928497 29.0 85.028099 131.0 87.007599 37.0 95.012497 58.0 97.064499 103.0 99.007103 62.0 113.023102 206.0 155.070206 65.0 159.043701 57.0 175.0242 100.0 201.042297 38.0 203.057693 32.0 211.553299 32.0 229.037399 57.0 230.046005 108.0 268.098907 53.0 276.07959 53.0 277.086914 999.0 278.090393 53.0 284.091309 36.0 332.00769 35.0 341.298401 32.0 349.556702 34.0 360.151215 35.0 396.4487 39.0 442.18811 108.0 453.118805 543.0 545.252625 104.0 612.281677 162.0 655.285828 510.0 705.599792 36.0 837.185486 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332409 PEPMASS=889.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 682.4659 Da; putative annotation: N/A; putative formula: C38H66O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332409 SCANS=10870 77.382004 28.0 82.321198 28.0 87.007599 83.0 89.2323 26.0 93.033096 596.0 99.043999 45.0 126.433098 29.0 135.043793 606.0 137.023102 999.0 179.033997 535.0 207.0289 236.0 251.834595 35.0 397.262299 37.0 664.48053 39.0 681.458374 535.0 681.571228 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332410 PEPMASS=567.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 360.2872 Da; putative annotation: N/A; putative formula: C20H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332410 SCANS=10871 82.9524 44.0 84.757797 27.0 87.007301 86.0 90.717598 33.0 93.033096 517.0 96.9496 26.0 114.995598 63.0 135.0439 573.0 137.022995 999.0 155.070099 91.0 157.006699 62.0 163.038696 28.0 179.033905 657.0 200.996506 45.0 207.029297 246.0 220.764999 27.0 356.105988 34.0 515.572021 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332411 PEPMASS=639.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 202.1186 Da; putative annotation: N/A; putative formula: C14H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332411 SCANS=10872 93.032898 25.0 94.768501 14.0 98.023102 21.0 99.620003 13.0 106.041603 14.0 107.049004 113.0 112.026299 25.0 121.028 25.0 127.049599 67.0 133.028 46.0 139.100998 14.0 139.111206 32.0 140.021606 308.0 142.552795 12.0 155.045197 999.0 155.106293 25.0 156.048599 25.0 157.122101 29.0 161.034393 59.0 169.039795 27.0 171.100601 22.0 192.065903 52.0 201.1129 181.0 214.037704 13.0 245.093307 63.0 263.106598 21.0 275.116302 27.0 286.852997 17.0 301.094299 15.0 329.089111 41.0 437.146912 690.0 438.151093 50.0 439.152313 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332412 PEPMASS=459.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 306.1446 Da; putative annotation: N/A; putative formula: C21H22S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332412 SCANS=10873 58.113499 36.0 58.630299 38.0 71.013298 132.0 74.331802 40.0 74.9814 38.0 75.0084 44.0 85.029404 99.0 95.013802 138.0 98.955704 55.0 99.967697 41.0 108.0215 178.0 109.029297 309.0 111.045097 95.0 121.029404 71.0 123.009499 74.0 123.045502 70.0 130.775894 43.0 135.008698 96.0 137.024307 59.0 145.029205 104.0 149.024597 59.0 153.019501 552.0 161.024094 80.0 166.026596 111.0 177.019302 45.0 181.0504 76.0 191.056198 137.0 197.021805 175.0 210.137604 55.0 213.212296 43.0 213.295898 46.0 240.975098 45.0 275.216003 46.0 297.061798 179.0 435.118805 51.0 459.059387 88.0 459.112915 109.0 459.165405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332413 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 306.1101 Da; putative annotation: N/A; putative formula: C16H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332413 SCANS=10874 53.422001 23.0 53.773701 24.0 57.352299 27.0 59.012402 932.0 62.8573 26.0 71.012398 621.0 71.015999 62.0 72.991798 37.0 73.028 256.0 81.033096 57.0 83.012497 77.0 85.028099 148.0 87.007401 44.0 89.023003 433.0 90.150597 32.0 97.028 98.0 99.007599 42.0 101.023003 999.0 103.038696 456.0 113.023201 73.0 115.038696 50.0 115.564598 28.0 119.033302 220.0 125.023201 530.0 127.038597 55.0 129.414795 33.0 133.064606 70.0 133.261993 31.0 143.033905 111.0 145.049698 95.0 153.428894 34.0 156.897095 30.0 161.044296 90.0 163.059998 442.0 198.252197 34.0 205.071701 48.0 209.459793 34.0 222.451599 32.0 247.082703 151.0 268.972412 32.0 307.103912 238.0 441.1745 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332414 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110392_NEG:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332414 SCANS=10875 56.574001 14.0 61.9879 124.0 69.748596 12.0 70.2892 13.0 72.238899 13.0 81.346497 14.0 90.545799 13.0 90.933502 42.0 105.013702 48.0 106.042297 75.0 107.050201 47.0 108.0215 17.0 117.180199 16.0 118.782898 13.0 123.045097 45.0 133.053497 45.0 134.248901 14.0 148.076797 999.0 149.003601 164.0 150.032394 65.0 163.951294 27.0 165.817795 12.0 171.386398 13.0 183.668701 19.0 192.029602 34.0 192.066605 801.0 192.111404 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332415 PEPMASS=275.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isopropyl 3-hydroxybenzoate (delta mass: 95.9343 Da; putative annotation: N/A; putative formula: O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_75NEG:scan:5123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332415 SCANS=10876 53.811401 38.0 56.128201 36.0 61.819 35.0 84.756401 41.0 92.0271 104.0 93.035004 68.0 100.704597 45.0 109.4133 36.0 113.170898 40.0 123.999496 111.0 124.714699 35.0 125.007301 68.0 133.033905 44.0 133.502197 37.0 136.017105 55.0 136.262802 37.0 137.024994 175.0 139.113907 81.0 153.443207 35.0 156.325897 35.0 163.240204 54.0 168.997696 64.0 178.064606 87.0 179.072693 574.0 194.919495 57.0 201.114807 92.0 201.980301 49.0 202.129196 39.0 211.044601 123.0 232.960297 82.0 275.007599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332416 PEPMASS=593.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 414.1906 Da; putative annotation: N/A; putative formula: C22H38O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332416 SCANS=10877 50.614101 107.0 54.285801 90.0 57.169601 85.0 59.012402 702.0 64.594597 102.0 71.012497 629.0 73.027901 191.0 83.012497 115.0 85.028099 130.0 87.007401 127.0 88.976196 110.0 88.986397 383.0 89.023003 865.0 95.0121 113.0 97.028297 179.0 101.023102 999.0 109.328598 115.0 109.467697 112.0 113.023102 815.0 119.033997 364.0 125.0224 147.0 131.0336 133.0 142.359299 107.0 143.033798 151.0 153.091705 136.0 161.0448 995.0 165.054901 117.0 179.055496 400.0 187.093597 101.0 205.123703 161.0 221.065598 556.0 237.041595 148.0 337.106506 142.0 527.749573 138.0 547.241882 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332417 PEPMASS=643.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 332.0333 Da; putative annotation: N/A; putative formula: C9H17O9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:8802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332417 SCANS=10878 57.355 53.0 60.028801 62.0 62.5672 54.0 63.778301 60.0 64.988503 71.0 83.0495 154.0 85.615402 82.0 110.8172 92.0 112.982002 85.0 112.985298 399.0 121.029297 77.0 125.024101 78.0 155.509903 70.0 169.014297 83.0 183.029999 71.0 189.0923 305.0 205.087006 133.0 227.068893 141.0 269.812286 65.0 307.941101 73.0 311.12851 384.0 333.110809 999.0 334.11441 172.0 392.077209 72.0 482.067413 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332418 PEPMASS=511.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 362.1938 Da; putative annotation: N/A; putative formula: C17H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332418 SCANS=10879 51.530201 19.0 53.874001 17.0 59.013901 999.0 59.018398 22.0 59.756199 20.0 61.3559 21.0 63.289299 19.0 64.247398 22.0 68.995796 59.0 71.010399 42.0 71.013901 520.0 73.029602 181.0 83.014 36.0 85.029503 62.0 87.009102 23.0 89.018997 32.0 89.024498 710.0 90.744904 21.0 91.459396 37.0 99.008797 152.0 101.024498 278.0 109.029404 34.0 113.024597 102.0 119.035004 109.0 125.024696 32.0 131.034897 182.0 143.035004 29.0 149.045593 438.0 161.045502 38.0 179.056396 48.0 185.118301 42.0 189.019608 35.0 191.056503 153.0 201.892303 29.0 227.669205 28.0 235.495102 28.0 292.345398 27.0 465.233185 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332419 PEPMASS=259.816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 44.7669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332419 SCANS=10880 55.281898 31.0 58.763599 31.0 82.017601 270.0 83.946701 31.0 87.027802 166.0 88.030998 32.0 90.367401 33.0 97.040901 37.0 119.525299 31.0 129.936203 32.0 131.017899 312.0 132.020996 62.0 137.072693 955.0 138.076004 243.0 138.849503 37.0 146.889801 32.0 165.555206 29.0 181.0625 85.0 202.150803 31.0 214.799103 30.0 215.050797 999.0 216.054398 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332420 PEPMASS=388.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 47.5911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332420 SCANS=10881 59.0103 21.0 59.010899 26.0 59.012501 715.0 61.987099 19.0 66.203903 41.0 71.012497 58.0 73.028198 20.0 89.023003 239.0 101.022797 57.0 113.023003 65.0 119.033798 103.0 125.096397 20.0 131.034195 27.0 141.015793 34.0 143.033798 56.0 152.995193 16.0 161.044601 83.0 171.1017 17.0 179.055405 317.0 180.058395 40.0 180.990494 16.0 279.232086 357.0 280.237213 412.0 281.247986 999.0 283.242706 49.0 283.265106 75.0 284.246704 26.0 284.267212 408.0 285.270203 32.0 327.232513 75.0 328.236786 53.0 328.284698 40.0 329.248596 10.0 341.108185 940.0 342.111389 276.0 343.112488 41.0 388.156403 107.0 388.253998 95.0 388.298706 35.0 389.159302 26.0 389.181213 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332421 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 12.0001 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run661:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332421 SCANS=10882 51.0308 87.0 54.924301 83.0 55.018902 112.0 57.0345 132.0 59.013699 816.0 65.725098 86.0 66.1884 85.0 69.507599 88.0 71.013802 223.0 73.029404 999.0 78.6744 80.0 83.013702 99.0 84.581001 75.0 85.029503 444.0 85.746201 70.0 87.790604 67.0 89.024597 145.0 91.141197 67.0 95.013901 108.0 98.414398 77.0 101.024498 87.0 104.986603 104.0 113.024597 291.0 117.034698 163.0 130.836502 80.0 131.035004 412.0 132.542999 84.0 132.981201 129.0 135.810303 87.0 143.889099 82.0 161.045502 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332422 PEPMASS=683.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Panglimycin E (delta mass: 342.1046 Da; putative annotation: N/A; putative formula: C26H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8299:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332422 SCANS=10883 121.027802 14.0 131.061096 13.0 145.026596 23.0 149.023499 107.0 173.0224 29.0 175.043198 16.0 175.077301 137.0 177.054092 35.0 186.030807 29.0 191.071198 135.0 198.033707 15.0 199.038101 20.0 225.049805 13.0 237.060699 14.0 243.071701 11.0 249.095596 23.0 251.070801 34.0 251.110504 23.0 253.046204 41.0 255.112305 14.0 261.055908 11.0 262.058685 20.0 265.087494 13.0 277.085388 113.0 278.098907 34.0 279.100494 132.0 281.080505 20.0 290.053406 11.0 293.073212 25.0 294.091888 52.0 295.097412 347.0 305.08139 72.0 323.091492 464.0 339.082703 13.0 341.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332423 PEPMASS=649.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.3372 Da; putative annotation: N/A; putative formula: C23H42N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:3968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332423 SCANS=10884 52.591099 15.0 52.5933 28.0 59.012402 34.0 71.012604 74.0 75.007301 33.0 75.723396 15.0 85.027702 112.0 87.007599 16.0 92.657501 26.0 92.662598 23.0 99.007797 23.0 103.002197 34.0 113.023201 467.0 122.8246 19.0 175.023804 192.0 226.674606 17.0 231.058197 14.0 473.325806 999.0 540.213379 20.0 619.341187 267.0 649.389404 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332424 PEPMASS=501.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 176.0354 Da; putative annotation: N/A; putative formula: C5H9N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_5-:scan:4333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332424 SCANS=10885 53.4011 38.0 56.044899 34.0 88.040298 40.0 88.639397 32.0 94.582001 29.0 132.030106 89.0 151.422806 33.0 170.005096 39.0 173.8974 30.0 175.037292 55.0 183.011505 641.0 184.020798 49.0 246.523193 33.0 278.617493 29.0 325.183197 999.0 326.185791 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332425 PEPMASS=674.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 415.2935 Da; putative annotation: N/A; putative formula: C22H41NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:3489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332425 SCANS=10886 66.871201 43.0 66.8731 50.0 78.957802 149.0 96.968498 84.0 120.968201 10.0 241.011505 999.0 297.152405 11.0 491.485596 11.0 494.25119 18.0 512.257202 15.0 554.273682 10.0 674.313416 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332426 PEPMASS=1189.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 862.3089 Da; putative annotation: N/A; putative formula: C48H38N12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_RA10_01_3156:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332426 SCANS=10887 109.030403 53.0 121.029503 336.0 135.043198 48.0 136.046906 13.0 139.746506 22.0 157.753403 26.0 179.069901 27.0 187.628998 11.0 196.074493 24.0 203.072296 76.0 205.087601 378.0 206.100601 17.0 224.996201 18.0 249.439697 16.0 313.093414 14.0 325.11911 32.0 326.107605 10.0 327.124115 999.0 328.128601 168.0 329.1362 16.0 329.309906 14.0 505.177887 130.0 506.167908 57.0 507.190613 700.0 508.187408 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332427 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 90.0163 Da; putative annotation: N/A; putative formula: C3H8O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:2038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332427 SCANS=10888 114.056503 344.0 127.050903 189.0 147.042694 63.0 162.836594 132.0 164.069 132.0 188.070206 53.0 241.113297 80.0 274.125488 662.0 348.126709 48.0 389.182312 992.0 403.177887 466.0 431.203888 214.0 435.19751 54.0 461.056702 55.0 461.17511 277.0 461.19809 388.0 461.216614 748.0 533.246521 268.0 551.229309 999.0 551.251526 303.0 551.281677 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332428 PEPMASS=207.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Coumaric acid_CID25_170918 (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332428 SCANS=10889 78.957603 17.0 80.963699 41.0 118.991898 49.0 119.049004 999.0 121.100998 32.0 135.044098 25.0 148.015701 13.0 162.982101 118.0 163.0392 520.0 163.075607 25.0 163.111404 19.0 206.9729 29.0 207.027695 51.0 207.067505 32.0 207.102493 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332429 PEPMASS=403.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 212.0702 Da; putative annotation: N/A; putative formula: C4H8N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:4758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332429 SCANS=10890 50.895302 80.0 59.012199 135.0 71.012398 133.0 81.083603 89.0 85.028099 999.0 96.958702 357.0 101.023399 163.0 110.343102 88.0 129.017502 144.0 147.030197 98.0 165.217697 121.0 165.845703 126.0 167.035202 114.0 191.018799 280.0 209.029495 127.0 231.695908 95.0 241.002502 361.0 274.918213 116.0 305.077087 120.0 323.137909 563.0 403.091003 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332430 PEPMASS=839.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 646.3742 Da; putative annotation: N/A; putative formula: C36H54O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-B-CC:scan:6810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332430 SCANS=10891 59.012199 220.0 60.862598 74.0 70.452003 74.0 71.012199 264.0 71.388496 69.0 72.991402 433.0 77.264702 91.0 80.501297 81.0 85.027802 286.0 89.022797 255.0 92.106102 140.0 92.112099 240.0 101.022903 135.0 103.001801 300.0 113.023003 666.0 124.125999 86.0 131.033295 109.0 164.905106 85.0 174.727203 99.0 193.0345 999.0 201.242096 103.0 208.977097 103.0 235.044205 90.0 248.070297 85.0 259.73111 84.0 265.056488 98.0 501.322601 570.0 629.051575 113.0 839.402222 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332431 PEPMASS=212.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 57.9578 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:5501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332431 SCANS=10892 67.029999 67.0 72.008598 109.0 72.008904 138.0 72.009201 105.0 78.9589 78.0 78.959297 67.0 81.045197 94.0 81.045502 152.0 81.045898 176.0 81.046204 123.0 81.0466 65.0 92.928299 65.0 93.044403 95.0 93.0448 293.0 93.045197 614.0 93.045601 961.0 93.046097 999.0 93.046501 655.0 93.046898 321.0 93.047401 79.0 96.960098 70.0 96.960503 64.0 108.056099 72.0 108.056602 112.0 108.057098 109.0 108.057701 68.0 109.040703 72.0 109.041199 66.0 110.071602 132.0 110.072098 210.0 110.072701 223.0 110.073196 148.0 110.073799 74.0 137.0336 83.0 137.034393 231.0 137.035095 391.0 137.035904 490.0 137.036606 370.0 137.037399 212.0 137.038193 66.0 154.060394 208.0 154.061295 380.0 154.062195 532.0 154.063095 455.0 154.063995 275.0 154.065002 109.0 178.909607 88.0 178.910706 132.0 178.911804 123.0 178.912994 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332432 PEPMASS=441.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 113.8861 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:10283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332432 SCANS=10893 51.945801 40.0 56.784599 40.0 60.733398 44.0 68.995003 295.0 77.428101 60.0 78.704597 53.0 83.049698 193.0 84.967796 59.0 87.563599 56.0 91.914299 57.0 96.941803 45.0 98.114197 50.0 107.050102 84.0 109.029404 45.0 112.985397 999.0 115.076401 59.0 121.029297 121.0 133.860397 49.0 134.265396 54.0 135.416901 64.0 169.014099 198.0 174.956299 126.0 205.087097 333.0 225.1306 55.0 253.985901 60.0 309.876099 56.0 324.848511 56.0 327.12381 463.0 328.127502 64.0 342.434204 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332433 PEPMASS=305.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 216.1007 Da; putative annotation: N/A; putative formula: C11H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332433 SCANS=10894 55.932999 11.0 57.033798 11.0 58.005299 15.0 59.013199 999.0 71.013 559.0 72.992401 44.0 73.028503 43.0 78.958504 296.0 81.070297 129.0 83.013397 24.0 83.544701 11.0 85.028999 106.0 87.009003 20.0 87.044403 11.0 89.018501 23.0 89.0242 595.0 89.029701 23.0 95.013397 24.0 96.969498 299.0 101.0242 446.0 113.024498 270.0 118.965797 46.0 119.034599 246.0 123.082001 15.0 125.0242 43.0 125.061302 65.0 131.035095 16.0 143.035004 19.0 143.070694 48.0 146.961105 414.0 159.939301 14.0 161.024902 19.0 169.087601 12.0 170.851105 16.0 174.956207 451.0 189.020599 11.0 190.192001 11.0 195.122299 12.0 247.073105 63.0 287.103302 83.0 305.06781 20.0 305.123413 437.0 305.158813 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332434 PEPMASS=317.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hexylparaben (delta mass: 96.0185 Da; putative annotation: N/A; putative formula: CN6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE90:scan:5051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332434 SCANS=10895 51.811199 71.0 64.151703 73.0 69.041901 67.0 84.990601 181.0 87.669899 70.0 91.018997 250.0 92.026703 110.0 92.712601 82.0 93.0345 999.0 95.013901 796.0 97.787804 69.0 99.925797 188.0 103.5653 77.0 108.021599 883.0 121.029701 90.0 123.008797 88.0 133.253998 67.0 167.331894 77.0 180.189301 67.0 208.440308 79.0 208.685699 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332435 PEPMASS=651.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 298.1439 Da; putative annotation: N/A; putative formula: C16H28O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC25:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332435 SCANS=10896 50.5849 19.0 53.164799 14.0 59.012199 88.0 66.208 15.0 71.012398 41.0 75.007004 23.0 85.028 177.0 87.007202 21.0 91.902901 66.0 91.908897 63.0 95.012398 22.0 99.007401 44.0 107.230003 20.0 113.023003 394.0 117.018402 23.0 134.074707 22.0 134.893799 38.0 170.493103 20.0 175.024307 104.0 177.127701 466.0 177.1418 21.0 353.161285 999.0 354.165588 38.0 396.682312 21.0 451.673096 23.0 501.910187 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332436 PEPMASS=509.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 318.0923 Da; putative annotation: N/A; putative formula: C19H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:4842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332436 SCANS=10897 59.012901 24.0 61.450901 11.0 63.498402 12.0 67.8694 11.0 71.013298 27.0 73.6073 11.0 85.029404 16.0 89.024399 73.0 101.0243 35.0 102.956802 11.0 104.468102 11.0 113.024498 28.0 119.034897 23.0 131.768494 11.0 145.421295 10.0 173.045593 15.0 185.1082 11.0 191.056198 575.0 210.029999 13.0 287.332489 11.0 295.10321 271.0 302.500488 11.0 379.856293 11.0 509.148804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332437 PEPMASS=503.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 324.0727 Da; putative annotation: N/A; putative formula: C13H26O-1P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:5558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332437 SCANS=10898 53.031502 12.0 58.005299 20.0 59.010799 12.0 59.013199 142.0 64.3367 11.0 71.013397 192.0 72.992699 19.0 78.958603 417.0 78.963303 22.0 85.029198 28.0 87.008499 53.0 89.0242 344.0 96.969398 57.0 100.840797 14.0 101.024399 214.0 113.0243 157.0 119.034897 127.0 131.035095 27.0 143.034897 36.0 158.935898 13.0 161.045807 89.0 161.996902 13.0 179.056107 373.0 221.066605 126.0 240.027496 15.0 281.088196 16.0 282.038391 291.0 300.047791 71.0 323.09671 30.0 341.107513 38.0 413.0802 17.0 503.134399 981.0 503.157013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332438 PEPMASS=511.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 196.0729 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332438 SCANS=10899 51.8857 25.0 59.013199 109.0 67.018402 42.0 67.214104 31.0 71.013298 157.0 71.9431 26.0 72.992401 31.0 77.139 26.0 85.0289 39.0 87.0084 959.0 89.0242 109.0 95.013702 98.0 101.0242 60.0 107.013702 47.0 108.021797 95.0 109.029404 823.0 113.024101 52.0 117.674004 32.0 123.008797 747.0 125.024399 117.0 135.044403 33.0 140.628693 29.0 146.037994 59.0 149.024002 33.0 150.032196 41.0 151.003601 965.0 151.039505 37.0 152.011398 358.0 153.007095 54.0 153.019394 999.0 153.921295 31.0 160.253403 35.0 165.019394 41.0 179.178604 30.0 179.938004 28.0 194.0242 32.0 195.029602 184.0 207.029999 65.0 255.050903 48.0 269.325806 36.0 301.071014 85.0 313.07309 73.0 314.064087 252.0 315.071808 526.0 331.082092 231.0 349.092285 69.0 369.080505 37.0 476.558197 40.0 493.133606 38.0 511.378113 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332439 PEPMASS=505.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332439 SCANS=10900 108.021797 13.0 109.029503 23.0 123.008797 11.0 134.037292 22.0 136.016602 470.0 136.022507 11.0 137.024506 94.0 145.029602 37.0 148.053101 14.0 149.060898 32.0 151.0401 750.0 151.046997 11.0 151.051102 13.0 160.016495 13.0 160.052902 12.0 161.024506 16.0 161.0457 14.0 163.076508 16.0 165.055801 23.0 173.060806 12.0 175.0401 13.0 175.076508 67.0 176.084396 49.0 186.068695 12.0 190.100006 12.0 202.078796 96.0 202.095795 18.0 202.1008 13.0 280.074188 14.0 295.097687 66.0 310.121185 68.0 325.144806 38.0 328.131805 26.0 343.15509 999.0 343.174896 11.0 505.207397 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332440 PEPMASS=309.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 116.02 Da; putative annotation: N/A; putative formula: C5H9O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332440 SCANS=10901 57.0345 33.0 71.012398 49.0 71.013 95.0 71.013603 141.0 71.014099 135.0 71.014702 85.0 71.015297 40.0 96.959602 33.0 115.002098 53.0 115.003304 81.0 115.004402 78.0 115.0056 49.0 134.034393 81.0 134.035904 137.0 134.037399 169.0 134.038803 126.0 134.040298 72.0 149.057297 36.0 149.059097 60.0 149.060806 74.0 149.0625 54.0 149.064301 30.0 178.026505 34.0 178.028793 31.0 193.040802 59.0 193.043304 215.0 193.045898 528.0 193.048401 866.0 193.050995 999.0 193.053497 706.0 193.056 384.0 193.058594 117.0 193.061096 33.0 194.051895 42.0 194.054504 47.0 194.057007 32.0 197.118103 37.0 241.105804 34.0 241.109406 36.0 265.109009 38.0 265.11319 33.0 273.134888 33.0 309.089905 65.0 309.095093 116.0 309.100311 157.0 309.105408 127.0 309.110596 78.0 309.131195 45.0 309.136292 51.0 309.14151 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332441 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 182.0948 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep1:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332441 SCANS=10902 55.005901 67.0 58.005901 79.0 59.011101 92.0 59.013802 999.0 63.878101 247.0 65.034599 82.0 67.1894 75.0 69.034401 128.0 71.014 297.0 71.364502 66.0 72.992897 110.0 79.055397 132.0 80.965302 124.0 81.034302 96.0 85.029701 249.0 89.0243 291.0 99.045197 210.0 99.925499 183.0 101.024696 194.0 115.921204 155.0 116.928596 139.0 119.034798 78.0 123.044998 151.0 137.096802 95.0 139.075897 107.0 145.051102 352.0 155.107803 84.0 163.076797 105.0 181.087296 642.0 217.071701 71.0 257.129608 351.0 287.115906 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332442 PEPMASS=473.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 298.2539 Da; putative annotation: N/A; putative formula: C17H35N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332442 SCANS=10903 57.034302 176.0 57.037201 38.0 59.013599 184.0 65.231903 45.0 71.013496 252.0 72.993103 61.0 73.029198 41.0 75.008499 945.0 85.029297 694.0 87.008698 220.0 95.014198 77.0 99.008797 90.0 103.0037 38.0 111.0093 47.0 113.016502 44.0 113.0243 652.0 115.003601 44.0 120.437698 38.0 129.019806 48.0 157.014496 101.0 175.025604 76.0 178.286499 80.0 297.244385 550.0 333.475403 41.0 334.258698 43.0 339.254486 92.0 383.31781 49.0 405.260895 39.0 411.277191 98.0 473.113892 60.0 473.288513 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332443 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.2518 Da; putative annotation: N/A; putative formula: C54H36N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332443 SCANS=10904 71.014099 641.0 72.993401 41.0 73.029701 260.0 78.5951 31.0 83.014198 151.0 83.386902 35.0 85.030098 144.0 87.009499 73.0 88.015404 35.0 89.0252 524.0 95.014999 64.0 97.030197 222.0 101.025398 999.0 101.031502 51.0 113.025497 386.0 119.036102 204.0 125.025002 90.0 126.041702 34.0 131.035995 50.0 140.078598 37.0 143.035095 162.0 161.044495 764.0 161.0578 49.0 179.053894 309.0 181.546097 40.0 200.257599 39.0 215.989594 45.0 221.066299 605.0 323.097595 46.0 341.109009 71.0 383.117188 284.0 545.170776 152.0 866.4552 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332444 PEPMASS=649.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 474.1582 Da; putative annotation: N/A; putative formula: C23H30N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332444 SCANS=10905 52.081699 15.0 53.615898 14.0 57.033798 41.0 58.005402 21.0 59.0131 85.0 61.169201 17.0 67.018402 31.0 69.034203 43.0 71.013298 490.0 72.992599 447.0 73.0289 129.0 75.008202 30.0 83.013496 54.0 85.029099 469.0 87.008499 65.0 89.024101 51.0 95.013603 92.0 96.962898 17.0 99.008499 108.0 101.024498 143.0 102.597 20.0 103.040298 29.0 113.024399 686.0 115.003601 89.0 129.019302 149.0 131.034897 380.0 157.014008 139.0 175.024597 999.0 184.479507 16.0 208.294403 17.0 245.176605 17.0 440.626312 19.0 649.183228 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332445 PEPMASS=424.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 249.1724 Da; putative annotation: N/A; putative formula: C15H23NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332445 SCANS=10906 55.017502 10.0 57.033199 40.0 59.012501 266.0 68.996696 11.0 71.012398 146.0 72.991699 29.0 73.028198 18.0 75.007301 155.0 83.012497 11.0 85.028 367.0 87.007301 99.0 89.022903 79.0 93.033096 127.0 95.012299 93.0 99.007301 164.0 103.002197 29.0 111.007202 14.0 113.023003 428.0 115.002197 41.0 117.017899 87.0 129.018005 52.0 154.122604 16.0 157.013199 13.0 175.023697 57.0 248.165405 999.0 424.197815 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332446 PEPMASS=410.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 235.1563 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332446 SCANS=10907 57.0331 46.0 59.009602 15.0 59.012501 264.0 71.012398 156.0 72.209702 13.0 72.9916 39.0 73.027702 15.0 75.007301 148.0 85.028 351.0 87.007401 102.0 89.022903 77.0 93.033096 154.0 95.012398 104.0 97.064499 21.0 99.007202 158.0 103.002197 25.0 113.023102 427.0 115.002403 39.0 117.017899 91.0 129.018204 47.0 157.013306 16.0 164.221893 11.0 175.024307 61.0 209.192398 15.0 214.990906 27.0 222.993103 17.0 230.450104 11.0 230.985703 34.0 233.986404 17.0 234.149597 999.0 321.032898 15.0 325.27359 15.0 365.023499 26.0 410.181305 323.0 410.234985 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332447 PEPMASS=425.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 156.0426 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332447 SCANS=10908 54.6021 51.0 57.0331 166.0 59.012501 561.0 71.012497 400.0 72.991501 152.0 73.028 128.0 75.007301 260.0 80.495796 49.0 85.028 668.0 87.007202 147.0 89.022797 174.0 95.012497 180.0 97.028 120.0 98.068703 57.0 99.0075 286.0 101.1903 61.0 103.002098 117.0 106.532402 72.0 109.028198 645.0 113.022903 997.0 114.750801 57.0 115.001999 101.0 117.017998 95.0 134.036102 80.0 135.044006 999.0 173.044998 284.0 175.023895 135.0 175.038101 62.0 193.049606 134.0 221.012299 123.0 249.076706 266.0 289.055115 63.0 425.107086 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332448 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-o-Tyrosine (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332448 SCANS=10909 107.037697 62.0 108.0457 19.0 123.045197 17.0 124.048599 19.0 134.061295 35.0 136.076797 197.0 162.056107 91.0 180.066696 999.0 268.097809 47.0 286.04361 12.0 286.10791 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332449 PEPMASS=549.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 370.1996 Da; putative annotation: N/A; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332449 SCANS=10910 59.013302 612.0 63.665501 38.0 71.013496 632.0 72.992798 49.0 73.029099 119.0 75.0084 41.0 85.029297 188.0 89.0243 861.0 94.613503 38.0 99.009003 100.0 101.024498 401.0 113.024597 230.0 118.924698 85.0 119.035004 49.0 131.035599 153.0 138.032501 58.0 139.003693 152.0 149.045807 183.0 153.019394 268.0 153.056396 83.0 154.027206 597.0 157.115906 41.0 161.045395 249.0 168.042603 301.0 169.050903 999.0 187.632599 39.0 199.040405 84.0 201.056396 194.0 214.0634 337.0 216.079498 61.0 217.088699 52.0 229.086502 209.0 232.074203 108.0 247.098495 212.0 248.068695 46.0 289.110413 52.0 354.111786 88.0 369.0979 122.0 371.207306 696.0 379.145203 53.0 384.120697 107.0 385.132294 122.0 399.146912 165.0 503.249207 105.0 549.201172 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332450 PEPMASS=420.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gln (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332450 SCANS=10911 59.013302 135.0 127.050003 528.0 129.096298 133.0 129.1091 266.0 145.061996 353.0 145.070694 71.0 196.145096 821.0 240.133194 999.0 258.142487 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332451 PEPMASS=639.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 446.1499 Da; putative annotation: N/A; putative formula: C16H27N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332451 SCANS=10912 134.036804 260.0 135.042999 30.0 145.899994 12.0 149.061005 16.0 149.069107 56.0 153.019608 24.0 154.024796 40.0 160.014404 25.0 169.047897 38.0 175.039505 129.0 178.029099 61.0 193.048492 999.0 194.056 61.0 315.084991 12.0 316.175293 12.0 445.136505 41.0 477.251587 57.0 494.196594 101.0 639.248779 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332452 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332452 SCANS=10913 55.0173 143.0 59.0121 532.0 66.936699 117.0 71.012199 999.0 73.027901 555.0 83.012299 216.0 85.027901 586.0 101.022903 753.0 113.023102 231.0 121.399803 135.0 146.541794 134.0 157.771606 137.0 161.044907 253.0 216.984894 136.0 269.102997 257.0 272.758087 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332453 PEPMASS=231.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 67.0615 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332453 SCANS=10914 59.012299 64.0 72.0075 33.0 73.039101 24.0 74.023102 14.0 89.022903 20.0 98.059402 12.0 116.069901 12.0 128.033401 23.0 130.085602 169.0 142.049194 42.0 143.117203 62.0 147.043304 155.0 160.038605 159.0 160.059692 73.0 164.069794 999.0 170.079895 20.0 187.106995 442.0 188.034607 17.0 188.091003 17.0 188.110306 18.0 231.133499 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332454 PEPMASS=995.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 834.2394 Da; putative annotation: N/A; putative formula: C44H42N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332454 SCANS=10915 71.012398 400.0 73.027901 91.0 76.671303 32.0 83.012604 35.0 85.027901 128.0 87.007301 115.0 89.022903 999.0 91.801804 116.0 95.012604 43.0 95.742996 36.0 96.958504 150.0 97.028 60.0 99.007103 50.0 101.023003 635.0 110.974503 53.0 113.023003 595.0 115.039001 32.0 119.033699 370.0 121.670403 33.0 125.022903 316.0 130.274307 35.0 131.033707 192.0 142.482803 31.0 143.033905 140.0 148.619904 29.0 149.044205 273.0 152.985306 41.0 161.044403 310.0 179.033203 38.0 179.038498 44.0 179.054901 580.0 184.600601 33.0 191.055298 126.0 221.065704 425.0 255.889206 33.0 263.077209 54.0 264.077393 40.0 266.182098 32.0 311.098206 64.0 342.719696 39.0 353.106995 181.0 383.11911 231.0 409.132294 36.0 515.159973 171.0 545.169312 34.0 677.207397 57.0 736.999878 45.0 744.44458 40.0 839.257812 50.0 914.380127 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332455 PEPMASS=380.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 219.0893 Da; putative annotation: N/A; putative formula: C12H13NO3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332455 SCANS=10916 50.8633 21.0 55.017601 28.0 57.0331 45.0 57.538101 35.0 59.012501 389.0 65.416702 23.0 67.393898 21.0 71.012497 589.0 72.726898 23.0 73.028 271.0 75.143097 30.0 75.253799 25.0 83.012604 126.0 85.028099 390.0 87.007301 46.0 87.152802 27.0 89.023003 134.0 95.012199 37.0 99.007599 132.0 101.023003 999.0 102.289497 29.0 113.023102 373.0 116.041496 39.0 116.049301 579.0 119.033401 36.0 121.740799 31.0 127.560303 30.0 135.044403 27.0 143.032806 42.0 144.044205 32.0 159.028702 86.0 160.0392 992.0 161.044296 326.0 181.595596 27.0 181.829498 27.0 190.962906 26.0 229.733307 35.0 231.927307 28.0 237.097794 137.0 252.289307 27.0 353.764801 29.0 380.135101 598.0 380.182709 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332456 PEPMASS=329.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 150.1061 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332456 SCANS=10917 57.034901 74.0 59.014099 999.0 59.991402 54.0 62.835098 61.0 68.2827 65.0 71.014198 420.0 73.0299 124.0 76.052803 59.0 83.0149 72.0 85.029999 262.0 87.0093 123.0 87.0457 103.0 89.025002 292.0 90.738899 61.0 96.0093 96.0 99.009201 74.0 101.0252 398.0 113.025002 295.0 119.0354 92.0 123.046402 88.0 137.098694 62.0 142.947296 106.0 146.923706 66.0 148.910904 195.0 149.097702 303.0 154.947693 115.0 163.039307 400.0 167.108505 92.0 170.942505 172.0 198.9375 301.0 234.342697 72.0 235.048004 75.0 261.079193 235.0 272.867493 103.0 329.11911 121.0 329.168091 119.0 329.214813 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332457 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 284.0893 Da; putative annotation: N/A; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332457 SCANS=10918 54.520302 13.0 56.636101 19.0 58.005299 26.0 59.013199 308.0 59.962101 16.0 69.034103 29.0 71.013397 528.0 71.592697 17.0 72.992599 30.0 78.958702 244.0 81.034302 31.0 83.013802 22.0 85.029198 65.0 89.0242 760.0 95.013901 18.0 96.969704 43.0 97.029503 45.0 101.0242 157.0 113.024498 137.0 119.034599 34.0 124.017097 41.0 125.024399 276.0 130.007706 17.0 131.034897 190.0 136.288498 17.0 138.220596 18.0 139.0401 70.0 142.070206 21.0 143.035202 44.0 149.045593 327.0 152.995804 999.0 161.045303 37.0 171.006195 34.0 191.055893 109.0 199.6642 20.0 233.066696 84.0 293.087708 739.0 433.135315 372.0 433.235413 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332458 PEPMASS=580.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 417.3089 Da; putative annotation: N/A; putative formula: C22H43NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332458 SCANS=10919 53.531399 51.0 58.004799 66.0 59.012501 999.0 63.567299 75.0 65.501198 66.0 69.203697 486.0 70.028397 66.0 71.012398 320.0 73.028198 245.0 74.292198 61.0 78.957703 269.0 84.044098 71.0 85.028198 204.0 88.623398 59.0 89.023102 263.0 91.388702 64.0 96.044197 210.0 96.780899 158.0 101.022903 242.0 103.038498 310.0 114.054604 138.0 119.0336 205.0 130.086807 61.0 135.791199 66.0 160.003204 66.0 163.059906 548.0 195.138 87.0 205.070999 112.0 277.218597 110.0 295.227112 803.0 322.276489 157.0 373.717407 74.0 520.30603 690.0 534.364929 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332459 PEPMASS=355.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5S-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:4744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332459 SCANS=10920 53.6063 21.0 56.2388 20.0 56.8573 25.0 57.034401 75.0 58.639702 21.0 58.927101 19.0 59.013699 396.0 63.427898 20.0 74.933899 19.0 77.036797 22.0 80.523903 19.0 96.960098 28.0 98.955704 54.0 104.205399 23.0 115.039902 999.0 127.799202 25.0 129.055801 26.0 140.679001 22.0 165.800201 24.0 173.476593 36.0 202.078796 171.0 203.180496 242.0 213.493607 28.0 227.204193 22.0 238.114807 23.0 246.577805 23.0 257.227509 514.0 301.217285 922.0 319.227997 933.0 355.196808 102.0 355.248199 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332460 PEPMASS=289.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 67.9954 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:BLK_SEPT_NEG:scan:4448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332460 SCANS=10921 66.983902 34.0 68.780197 32.0 130.983795 43.0 137.575394 35.0 146.961105 41.0 174.955902 102.0 189.022903 36.0 203.069397 58.0 221.079803 999.0 261.073792 42.0 263.086609 36.0 277.364105 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332461 PEPMASS=639.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 298.1561 Da; putative annotation: N/A; putative formula: C13H23N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097023_n:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332461 SCANS=10922 51.558201 208.0 54.798199 202.0 59.012299 999.0 67.434799 184.0 71.012299 574.0 89.022903 761.0 101.0233 333.0 113.022499 478.0 113.432899 220.0 121.028 366.0 133.178299 236.0 143.107101 329.0 161.6492 235.0 165.054504 426.0 166.713394 230.0 247.849792 256.0 310.527405 243.0 315.161713 408.0 346.137787 234.0 466.508514 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332462 PEPMASS=499.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 326.1214 Da; putative annotation: Maltitol; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332462 SCANS=10923 71.0131 186.0 71.623001 26.0 73.028801 118.0 83.0494 37.0 85.028801 66.0 87.008102 35.0 89.023598 284.0 93.028297 23.0 93.033699 301.0 99.008202 42.0 99.044502 37.0 101.023598 238.0 105.355301 29.0 109.717697 40.0 111.044296 173.0 113.023499 151.0 114.079201 25.0 119.033997 115.0 127.039299 51.0 131.034195 96.0 137.023697 131.0 143.033905 94.0 155.034393 119.0 161.044907 139.0 173.044907 999.0 173.532898 109.0 173.552094 70.0 174.048096 36.0 179.055496 418.0 221.066193 409.0 238.985703 26.0 325.113892 165.0 431.057312 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332463 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 162.0544 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332463 SCANS=10924 59.012402 404.0 60.905499 74.0 61.987099 93.0 71.012398 412.0 72.991699 124.0 73.028 163.0 75.007202 250.0 85.028099 192.0 89.023102 642.0 92.926598 999.0 94.923698 402.0 96.958603 332.0 97.027901 134.0 99.4804 83.0 101.023201 616.0 102.375 77.0 113.023201 495.0 119.0336 215.0 119.945801 161.0 123.855698 79.0 126.903801 225.0 129.018097 91.0 141.5784 85.0 143.033798 175.0 153.618103 77.0 156.894302 101.0 161.007996 140.0 161.0448 435.0 171.403793 81.0 176.899902 193.0 179.055206 346.0 185.717499 85.0 201.696198 74.0 221.066803 233.0 234.859894 266.0 260.877991 97.0 287.039886 105.0 383.120514 164.0 393.061188 106.0 397.336212 91.0 503.162689 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332464 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of D-Sorbitol (delta mass: 144.042 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332464 SCANS=10925 57.0341 50.0 59.013199 250.0 71.013298 589.0 72.992599 53.0 73.028999 184.0 83.013298 45.0 85.029198 275.0 89.024101 103.0 95.014297 49.0 97.029404 66.0 99.008797 50.0 99.0457 41.0 101.0243 362.0 113.024101 85.0 117.034698 229.0 119.050003 188.0 145.029495 683.0 161.045303 161.0 163.039795 154.0 163.047394 51.0 163.061203 999.0 183.011993 613.0 185.685104 43.0 319.824188 55.0 325.116394 337.0 325.184204 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332465 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 208.095 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332465 SCANS=10926 55.017502 68.0 57.033298 146.0 58.5802 15.0 59.009701 22.0 59.012501 457.0 61.993801 16.0 68.996498 22.0 69.033203 23.0 71.012497 509.0 72.991798 118.0 73.028099 137.0 75.007301 606.0 75.011597 34.0 76.2957 19.0 83.012398 101.0 85.028099 999.0 87.007301 175.0 89.023003 121.0 95.012497 57.0 95.792503 17.0 98.470001 17.0 99.0075 285.0 101.023102 392.0 101.029297 28.0 106.373901 20.0 112.015297 26.0 113.023102 778.0 113.031097 35.0 115.002502 77.0 115.739899 18.0 117.018097 41.0 129.018097 26.0 129.392899 17.0 159.030701 20.0 161.0448 70.0 168.540497 22.0 175.023605 40.0 207.086899 231.0 212.541702 19.0 273.958313 20.0 274.239288 20.0 295.545898 20.0 314.970612 22.0 347.016602 21.0 383.119293 980.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332466 PEPMASS=395.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 198.0753 Da; putative annotation: N/A; putative formula: C7H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332466 SCANS=10927 72.043503 47.0 72.044098 132.0 72.044701 229.0 72.045303 306.0 72.045898 245.0 72.046402 143.0 72.046997 46.0 85.039299 37.0 85.040001 69.0 85.040802 97.0 85.041496 83.0 85.042198 49.0 96.019897 28.0 96.020798 32.0 98.034798 42.0 98.035698 66.0 98.036697 69.0 98.037598 46.0 127.047096 32.0 127.0485 106.0 127.049896 200.0 127.051201 289.0 127.052597 259.0 127.053902 159.0 127.055298 66.0 140.043701 65.0 140.045303 113.0 140.046906 148.0 140.048492 114.0 140.050003 66.0 149.043396 40.0 149.045197 61.0 149.046906 60.0 149.048599 38.0 154.058807 64.0 154.060593 113.0 154.062393 151.0 154.064194 121.0 154.065994 71.0 154.067902 24.0 197.057098 32.0 197.059692 103.0 197.062302 351.0 197.064896 678.0 197.067596 999.0 197.070206 917.0 197.0728 570.0 197.075394 250.0 197.078094 70.0 197.080704 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332467 PEPMASS=342.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2025_neg:scan:5455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332467 SCANS=10928 59.013302 183.0 71.013496 349.0 71.050003 94.0 72.992897 179.0 73.029297 208.0 78.985901 87.0 80.243202 87.0 80.964996 111.0 85.029404 136.0 87.044899 90.0 92.539398 86.0 99.045403 85.0 101.024498 303.0 113.024498 306.0 116.907204 180.0 126.114197 84.0 138.824203 97.0 139.076294 105.0 140.456894 88.0 159.029205 116.0 161.045395 829.0 163.113007 92.0 183.102997 90.0 189.040298 165.0 206.898102 127.0 213.091904 94.0 231.065704 91.0 231.139694 106.0 233.428406 86.0 237.128403 130.0 255.138702 406.0 255.175507 165.0 257.118286 142.0 275.092285 134.0 281.120514 100.0 281.155487 203.0 299.092712 201.0 299.128387 839.0 299.147614 155.0 299.165588 722.0 299.183289 135.0 302.822906 86.0 306.954987 303.0 342.932495 108.0 343.084412 316.0 343.118805 999.0 343.136505 229.0 343.15921 724.0 343.175812 251.0 343.19281 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332468 PEPMASS=278.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Gly-Ser (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_23:scan:5705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332468 SCANS=10929 54.518299 16.0 72.991798 16.0 74.023598 157.0 85.039497 35.0 86.023598 24.0 87.055298 40.0 99.055496 55.0 99.924599 16.0 103.050102 41.0 104.034203 389.0 113.034698 75.0 115.919403 27.0 117.065697 30.0 125.034798 43.0 130.061401 17.0 131.045197 50.0 142.0495 24.0 143.045197 235.0 144.076706 303.0 153.066193 19.0 154.061203 28.0 156.076904 476.0 157.0802 17.0 161.043396 21.0 161.056107 140.0 164.037903 33.0 168.076706 23.0 173.055695 52.0 174.087601 162.0 175.053604 47.0 186.087494 127.0 188.067398 174.0 191.066605 229.0 192.988907 25.0 198.0401 17.0 199.054596 22.0 200.067398 61.0 217.064804 43.0 218.052597 23.0 218.077499 999.0 218.842896 19.0 219.080795 48.0 230.076797 63.0 248.058197 20.0 248.088303 779.0 248.118301 25.0 249.091599 32.0 261.054504 71.0 278.098785 620.0 278.134094 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332469 PEPMASS=417.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 254.2246 Da; putative annotation: N/A; putative formula: C16H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332469 SCANS=10930 53.824501 10.0 58.004601 69.0 58.133499 11.0 59.012501 588.0 67.777802 51.0 71.012497 198.0 72.991699 62.0 73.028099 117.0 85.028 109.0 89.023003 319.0 93.345596 11.0 101.023102 278.0 103.038696 324.0 119.033699 162.0 127.038399 33.0 133.066696 10.0 145.049103 47.0 163.060104 212.0 252.471405 10.0 253.216904 999.0 271.2276 23.0 417.286011 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332470 PEPMASS=302.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexrazoxane (delta mass: 35.0257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332470 SCANS=10931 71.0158 23.0 72.011299 13.0 73.043404 15.0 82.037903 32.0 83.026901 16.0 84.008598 41.0 84.083199 11.0 96.010201 31.0 98.031799 12.0 109.038498 20.0 112.040298 21.0 113.035797 46.0 127.051903 11.0 128.034698 53.0 129.102798 22.0 130.087402 347.0 138.0914 108.0 143.118301 58.0 146.045898 33.0 155.084595 34.0 162.038605 15.0 166.095505 20.0 169.0979 66.0 173.093201 69.0 177.103195 36.0 178.093399 26.0 179.121002 50.0 184.113602 21.0 187.108505 16.0 198.129196 22.0 205.101501 81.0 223.108093 131.0 258.115112 19.0 258.147705 13.0 267.100098 999.0 284.130188 171.0 302.134705 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332471 PEPMASS=575.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 248.1262 Da; putative annotation: N/A; putative formula: C11H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:11127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332471 SCANS=10932 63.704201 91.0 65.137199 98.0 65.421997 96.0 71.013298 137.0 77.267799 105.0 83.049797 578.0 88.646301 123.0 89.024101 122.0 92.5233 105.0 99.111298 101.0 108.158096 114.0 109.029297 178.0 111.008797 356.0 121.029404 535.0 121.080101 119.0 147.045502 132.0 166.147995 134.0 169.014297 166.0 180.377304 117.0 182.186295 116.0 189.091599 233.0 205.086807 999.0 262.333496 134.0 304.9133 220.0 311.127899 151.0 327.123199 765.0 341.894104 127.0 388.944489 168.0 516.9729 146.0 525.807617 125.0 560.062622 146.0 573.702393 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332472 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 212.1049 Da; putative annotation: N/A; putative formula: C11H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A6:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332472 SCANS=10933 51.265598 45.0 53.886501 45.0 57.2388 50.0 57.887001 47.0 59.013302 318.0 61.028999 125.0 66.2229 55.0 71.049896 191.0 72.269798 55.0 73.029099 93.0 83.050003 92.0 84.155899 67.0 85.029198 123.0 86.302696 55.0 87.044998 65.0 87.545197 64.0 97.0298 91.0 99.044998 86.0 101.024002 75.0 105.056099 88.0 107.570602 77.0 112.492599 60.0 113.061401 127.0 115.0401 999.0 124.379898 55.0 125.061203 132.0 141.091904 137.0 159.104294 73.0 167.108093 90.0 181.678207 78.0 183.031494 66.0 185.082001 108.0 187.098404 181.0 203.093796 145.0 211.099106 138.0 223.614105 71.0 299.151215 126.0 302.169098 151.0 345.15451 164.0 345.193787 496.0 345.22699 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332473 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 149.9798 Da; putative annotation: N/A; putative formula: C3H2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332473 SCANS=10934 51.000801 84.0 53.383499 81.0 57.337399 76.0 59.0131 231.0 60.4757 92.0 71.013199 118.0 73.578796 96.0 83.049698 561.0 89.023804 154.0 96.405602 88.0 113.0242 107.0 120.409599 104.0 120.689903 105.0 121.029297 244.0 125.0243 115.0 147.974899 106.0 155.998596 117.0 156.393707 97.0 163.003296 116.0 169.014297 224.0 174.955994 128.0 189.091995 237.0 204.0746 176.0 205.086899 382.0 228.040207 98.0 238.214996 104.0 260.278992 119.0 283.024597 999.0 284.030487 229.0 285.040588 474.0 297.040497 383.0 300.027405 267.0 301.035309 298.0 310.117401 197.0 311.129089 761.0 335.9711 118.0 362.991608 106.0 393.8685 103.0 431.547913 117.0 461.109314 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332474 PEPMASS=955.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 802.1947 Da; putative annotation: N/A; putative formula: C50H30N2O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332474 SCANS=10935 69.034103 12.0 71.013298 12.0 85.029198 75.0 95.013802 66.0 108.021797 217.0 109.029503 124.0 123.008904 60.0 133.029602 103.0 134.037094 10.0 135.045303 95.0 152.011597 197.0 153.019394 507.0 161.024506 458.0 179.035294 37.0 315.072388 10.0 477.104004 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332475 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Gly-Thr (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_11:scan:4773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332475 SCANS=10936 52.276901 43.0 56.173599 42.0 74.023201 355.0 85.039497 64.0 85.726799 44.0 87.054802 99.0 113.034401 77.0 117.0653 76.0 118.0494 276.0 131.045593 59.0 134.367203 51.0 144.076294 590.0 157.059692 157.0 158.147202 48.0 175.070801 51.0 188.066299 704.0 200.604202 47.0 219.097794 62.0 232.092804 999.0 276.119385 411.0 320.145691 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332476 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332476 SCANS=10937 57.033401 70.0 59.012798 698.0 71.012802 402.0 75.007599 106.0 81.537804 73.0 85.028603 389.0 87.007896 418.0 89.023201 496.0 97.028503 70.0 101.023003 169.0 105.174698 80.0 129.0186 481.0 131.034195 76.0 155.070404 113.0 159.029007 252.0 163.060593 96.0 177.039398 170.0 195.025299 86.0 222.444 93.0 229.330307 67.0 249.097794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332477 PEPMASS=779.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 630.2029 Da; putative annotation: N/A; putative formula: C26H38N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332477 SCANS=10938 57.316799 264.0 59.012699 437.0 60.807098 326.0 66.390404 263.0 71.013 515.0 73.028603 341.0 82.612396 298.0 89.023598 999.0 101.023903 414.0 113.023399 763.0 116.871803 271.0 127.172699 257.0 128.0345 276.0 131.033997 532.0 161.043396 261.0 525.058228 311.0 744.391113 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332478 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 202.0844 Da; putative annotation: N/A; putative formula: C9H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332478 SCANS=10939 51.3237 73.0 59.012798 604.0 61.9874 647.0 70.960403 84.0 71.012802 955.0 72.255798 85.0 73.028503 280.0 75.008003 132.0 85.028503 432.0 88.039497 91.0 89.023499 335.0 94.028999 100.0 99.0075 187.0 101.023399 410.0 113.023697 463.0 116.478401 99.0 127.051201 102.0 128.034195 123.0 131.034103 999.0 159.065399 251.0 164.071396 90.0 178.086502 142.0 180.066299 357.0 207.087204 264.0 211.089706 77.0 219.087097 337.0 220.439194 195.0 225.087601 198.0 279.475586 99.0 289.368011 84.0 306.211914 140.0 307.131897 439.0 351.124207 288.0 351.164215 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332479 PEPMASS=701.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 360.0836 Da; putative annotation: N/A; putative formula: C12H17N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:16100_Ld1s_plus_ABX_liver_P80_20200815095150:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332479 SCANS=10940 59.008801 468.0 61.389801 115.0 67.623703 122.0 67.657501 136.0 70.449501 122.0 71.008499 622.0 73.024597 435.0 78.954903 310.0 80.1558 109.0 83.386398 108.0 84.0765 159.0 89.0215 278.0 90.875702 121.0 96.535797 380.0 96.542397 232.0 96.968597 125.0 97.028603 247.0 101.023598 574.0 108.216904 132.0 113.023804 200.0 121.865097 128.0 143.034103 226.0 161.044693 697.0 179.056702 195.0 180.792892 130.0 184.627197 135.0 193.263901 143.0 196.894501 999.0 206.315994 143.0 221.067093 377.0 232.448196 123.0 341.108002 301.0 383.116211 217.0 425.128296 179.0 545.173584 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332480 PEPMASS=1371.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381323-01_C31H42O17_Methyl (2S,3Z,4S)-3-ethylidene-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 686.2503 Da; putative annotation: N/A; putative formula: C39H30N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8459:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332480 SCANS=10941 89.024902 17.0 95.050301 18.0 101.025002 164.0 111.008202 40.0 113.025597 11.0 119.033997 23.0 125.026299 13.0 127.0401 170.0 131.034897 13.0 137.059692 33.0 139.002594 21.0 139.039597 37.0 149.025299 14.0 153.021805 16.0 161.046494 48.0 171.029999 43.0 179.054901 124.0 221.066406 51.0 223.060394 25.0 259.096985 227.0 260.102386 16.0 291.088104 999.0 292.090302 80.0 361.1297 712.0 362.134491 95.0 363.138611 14.0 547.176025 11.0 565.173279 33.0 685.235107 476.0 686.239929 103.0 687.244812 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332481 PEPMASS=1135.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 568.1714 Da; putative annotation: N/A; putative formula: C30H28N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332481 SCANS=10942 101.024597 34.0 113.022903 11.0 117.034401 34.0 119.049797 110.0 139.0401 31.0 143.035202 17.0 145.0289 613.0 146.032898 23.0 163.039703 588.0 164.041504 21.0 169.050797 27.0 179.055893 18.0 181.048996 13.0 191.035507 15.0 197.046097 12.0 205.050095 14.0 223.061707 155.0 241.071899 148.0 265.075287 11.0 285.077087 24.0 303.087585 37.0 385.114807 12.0 387.1091 178.0 388.111115 29.0 403.122711 13.0 405.121704 21.0 567.172913 999.0 568.176208 170.0 569.178284 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332482 PEPMASS=369.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 26.0671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332482 SCANS=10943 56.089699 22.0 57.033798 45.0 59.010399 46.0 59.013199 794.0 61.0289 31.0 66.797501 22.0 71.013298 600.0 72.698997 19.0 72.992401 25.0 73.0289 43.0 74.0616 20.0 77.479202 22.0 84.021004 35.0 85.029198 371.0 87.0084 50.0 89.024101 999.0 95.013496 33.0 96.0205 24.0 97.029404 88.0 97.066299 32.0 99.008499 36.0 101.0242 412.0 112.016502 324.0 113.024399 617.0 113.031799 41.0 119.034798 276.0 131.035095 43.0 137.097198 191.0 138.9272 23.0 157.108597 23.0 179.056 54.0 182.419998 28.0 211.076401 47.0 212.084595 58.0 245.097397 28.0 261.092712 74.0 279.10199 71.0 289.086212 44.0 307.097412 220.0 324.102295 53.0 325.107513 307.0 369.134399 310.0 369.18869 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332483 PEPMASS=252.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 163.0245 Da; putative annotation: N/A; putative formula: C4HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332483 SCANS=10944 57.402802 10.0 58.006001 27.0 59.013901 293.0 60.0172 104.0 71.014 239.0 72.017303 106.0 72.993202 30.0 73.028999 12.0 82.281097 11.0 85.029602 42.0 86.033096 31.0 89.024498 218.0 90.027901 118.0 101.024498 74.0 102.028 54.0 113.024399 47.0 114.028 45.0 119.035004 53.0 120.038498 45.0 124.151703 12.0 144.038498 20.0 175.507202 13.0 180.054001 16.0 213.821304 14.0 213.8423 29.0 234.045807 23.0 238.507706 12.0 252.018295 21.0 252.049103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332484 PEPMASS=1482.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 759.5794 Da; putative annotation: N/A; putative formula: C43H78N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332484 SCANS=10945 140.011703 29.0 160.817703 13.0 196.037506 38.0 205.195908 17.0 239.238693 19.0 259.243195 71.0 300.945099 30.0 300.984314 30.0 303.233612 705.0 303.273193 31.0 304.236603 36.0 328.732086 17.0 418.271301 60.0 436.282715 134.0 462.439606 16.0 579.76123 16.0 722.513672 999.0 723.514282 98.0 748.532471 42.0 1482.074951 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332485 PEPMASS=599.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 404.1844 Da; putative annotation: N/A; putative formula: C23H32O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66068_neg:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332485 SCANS=10946 54.8465 107.0 59.013199 999.0 61.618198 108.0 71.013298 599.0 78.528702 268.0 78.533203 361.0 85.029099 143.0 89.024101 445.0 91.956497 111.0 94.776199 136.0 106.2612 114.0 125.024498 252.0 137.024399 551.0 138.032394 172.0 138.647797 127.0 151.039902 176.0 162.032898 254.0 163.039597 152.0 177.055603 299.0 180.042496 219.0 181.0513 299.0 195.067093 380.0 237.593094 144.0 314.109589 650.0 314.147186 287.0 421.1875 316.0 553.229309 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332486 PEPMASS=681.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.0667 Da; putative annotation: N/A; putative formula: C17H21N4O11PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332486 SCANS=10947 44.995201 25.0 59.011799 21.0 71.011497 36.0 73.0271 41.0 83.012398 16.0 85.025803 16.0 87.008301 53.0 89.021599 114.0 97.027901 85.0 101.023201 190.0 113.0233 131.0 115.040298 19.0 119.0327 64.0 125.021599 13.0 129.016098 13.0 131.032104 16.0 141.015701 21.0 143.033905 153.0 147.029694 20.0 149.0457 10.0 159.030197 105.0 161.044601 999.0 177.041107 47.0 179.053207 635.0 189.039001 10.0 207.053894 16.0 219.048904 13.0 225.065506 10.0 263.070587 85.0 281.087097 18.0 291.072693 22.0 309.083496 39.0 311.10791 10.0 339.091705 95.0 339.197815 13.0 341.105499 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332487 PEPMASS=651.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 310.2505 Da; putative annotation: N/A; putative formula: C19H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332487 SCANS=10948 71.014 391.0 72.993301 30.0 73.029701 25.0 83.014397 117.0 85.030098 101.0 87.009399 88.0 89.025101 522.0 95.0149 23.0 97.467598 19.0 101.025398 319.0 103.334099 17.0 105.9468 17.0 113.025703 289.0 119.035698 184.0 131.035599 25.0 143.0345 79.0 161.0448 138.0 169.515793 17.0 178.920898 19.0 179.054001 198.0 179.949402 19.0 181.837296 19.0 196.889099 17.0 281.248688 921.0 281.279602 32.0 295.265289 32.0 323.098206 168.0 323.261292 24.0 341.109009 999.0 376.984314 23.0 399.148712 19.0 416.349609 22.0 520.674072 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332488 PEPMASS=635.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 456.2367 Da; putative annotation: N/A; putative formula: C24H40O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332488 SCANS=10949 53.422798 203.0 53.444401 205.0 53.832699 205.0 56.655899 210.0 57.538101 213.0 59.013 914.0 59.7253 243.0 71.0131 999.0 73.029198 254.0 83.511002 226.0 85.029099 268.0 89.023697 351.0 93.174896 228.0 96.523399 243.0 101.0242 766.0 113.024399 382.0 125.0243 384.0 131.886703 267.0 161.044601 297.0 163.296204 285.0 488.967712 285.0 615.284485 915.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332489 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 354.1676 Da; putative annotation: N/A; putative formula: C18H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A8:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332489 SCANS=10950 50.1227 120.0 56.791 99.0 58.006199 103.0 59.0131 709.0 68.612 119.0 71.013397 222.0 85.028999 130.0 87.545601 136.0 89.024498 384.0 96.935997 137.0 101.024696 353.0 112.563797 118.0 137.021805 150.0 190.328003 122.0 191.461197 126.0 195.503098 116.0 340.819489 148.0 443.191101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332490 PEPMASS=243.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_17:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332490 SCANS=10951 57.033001 245.0 59.012199 55.0 59.652 45.0 66.910301 40.0 67.494698 43.0 73.2976 93.0 82.848099 44.0 97.1642 53.0 99.043602 492.0 101.023201 72.0 116.430397 48.0 118.775803 46.0 121.025497 120.0 131.915802 55.0 139.036606 66.0 142.600006 48.0 161.044601 999.0 161.178299 49.0 183.013306 115.0 183.027695 107.0 234.452698 50.0 243.197296 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332491 PEPMASS=398.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 38.976 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:9639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332491 SCANS=10952 50.471001 87.0 53.3013 100.0 77.699402 126.0 78.4422 114.0 80.254402 118.0 83.049896 711.0 91.912102 268.0 91.914902 190.0 93.4729 100.0 94.183998 108.0 95.051102 112.0 100.277 130.0 109.029602 662.0 109.191299 119.0 119.756699 139.0 121.029701 643.0 139.820999 117.0 147.045593 134.0 164.193298 121.0 203.299698 136.0 205.0867 720.0 215.1521 124.0 236.160507 158.0 237.1138 334.0 247.276505 127.0 268.332886 116.0 279.53891 126.0 280.886597 118.0 334.226501 140.0 334.723785 162.0 356.023712 134.0 359.150299 999.0 360.152496 569.0 361.157196 171.0 386.081085 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332492 PEPMASS=327.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allopurinol riboside (delta mass: 59.9562 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:7190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332492 SCANS=10953 135.031494 923.0 174.615097 29.0 237.010498 30.0 242.987396 26.0 267.073914 999.0 269.081909 43.0 306.981415 27.0 327.036499 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332493 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 68.9905 Da; putative annotation: N/A; putative formula: CN3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332493 SCANS=10954 55.1586 31.0 60.2407 28.0 66.360001 28.0 67.631401 36.0 69.977097 35.0 78.1548 29.0 80.125999 28.0 80.444901 34.0 83.049698 581.0 84.053398 37.0 84.130798 32.0 87.618103 31.0 91.468399 36.0 92.188301 38.0 93.034302 60.0 105.475998 31.0 114.457901 41.0 121.029404 331.0 122.032799 48.0 126.801498 33.0 148.356003 34.0 158.802795 33.0 159.245804 36.0 161.454498 34.0 169.014496 46.0 174.955505 40.0 175.341095 45.0 175.462494 36.0 180.256104 44.0 182.622894 32.0 189.091995 83.0 192.069199 37.0 201.479401 35.0 205.0867 248.0 206.090393 57.0 211.0737 283.0 212.077499 78.0 215.775406 40.0 227.068695 999.0 227.490906 37.0 228.071899 206.0 229.145004 87.0 283.837494 43.0 296.597687 44.0 311.128693 272.0 312.132385 191.0 333.110901 727.0 334.11441 328.0 335.116486 74.0 358.082001 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332494 PEPMASS=144.921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 9.9009 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048281TP60_3Lneg_P2b9_01_14332:scan:1843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332494 SCANS=10955 50.003799 207.0 50.1926 57.0 61.8009 85.0 61.9884 401.0 62.2029 85.0 62.416 127.0 71.246399 42.0 72.283401 42.0 72.840103 42.0 73.221603 42.0 83.930702 565.0 84.194298 85.0 84.276497 75.0 86.304604 85.0 99.925301 485.0 100.073502 113.0 100.153702 47.0 100.574097 42.0 100.932602 999.0 101.090103 123.0 101.124702 118.0 101.933701 174.0 102.667603 42.0 102.9384 207.0 102.970703 151.0 106.630203 85.0 117.014397 353.0 140.740295 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332495 PEPMASS=445.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 139.0617 Da; putative annotation: N/A; putative formula: C3H5N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332495 SCANS=10956 65.120598 79.0 65.206001 76.0 74.023697 206.0 86.023804 122.0 87.054901 84.0 96.959099 109.0 99.055 147.0 105.050797 122.0 125.060303 89.0 128.034393 588.0 143.045197 999.0 145.061401 86.0 154.0681 86.0 160.007202 210.0 171.656204 80.0 177.032806 145.0 179.046707 165.0 185.0578 82.0 210.088196 161.0 254.078506 235.0 272.089203 274.0 306.076904 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332496 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 172.052 Da; putative annotation: N/A; putative formula: C11H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:4358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332496 SCANS=10957 72.043701 131.0 72.044296 271.0 72.044899 417.0 72.045502 409.0 72.045998 262.0 72.0466 126.0 79.9571 59.0 85.039497 90.0 85.040199 144.0 85.040901 150.0 85.041702 99.0 98.035103 80.0 98.036003 96.0 98.036903 71.0 100.038002 93.0 100.039001 197.0 100.039902 308.0 100.040901 308.0 100.041801 197.0 100.042801 93.0 127.047501 82.0 127.048798 205.0 127.050201 338.0 127.051598 382.0 127.052902 267.0 127.054298 143.0 140.042892 53.0 140.044403 107.0 140.046005 162.0 140.047607 156.0 140.049103 99.0 154.057404 63.0 154.059204 134.0 154.061096 209.0 154.062897 209.0 154.064697 135.0 154.066498 65.0 171.0354 50.0 171.037506 128.0 171.039597 211.0 171.041794 249.0 171.0439 177.0 171.046005 96.0 197.060501 180.0 197.063095 494.0 197.065704 831.0 197.068298 999.0 197.070999 728.0 197.073593 408.0 197.076202 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332497 PEPMASS=985.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309278 Flavone base + 3O, 2MeO, O-Hex (delta mass: 494.1259 Da; putative annotation: N/A; putative formula: C23H28O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_GE7_01_3046:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332497 SCANS=10958 133.029694 31.0 136.986603 16.0 139.003296 25.0 164.981598 45.0 166.995102 10.0 180.003601 36.0 181.009796 17.0 195.031403 20.0 201.020493 21.0 253.011307 10.0 255.029297 17.0 261.044098 32.0 271.023712 22.0 281.014008 18.0 285.041412 24.0 299.018585 394.0 300.023499 41.0 313.034698 55.0 314.043213 327.0 315.047089 74.0 328.05661 84.0 329.065887 999.0 330.069 182.0 331.070587 22.0 353.069 38.0 371.077087 32.0 461.073792 15.0 476.087585 14.0 491.120209 682.0 492.12149 219.0 493.130707 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332498 PEPMASS=1055.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381247-01!3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (delta mass: 528.1438 Da; putative annotation: N/A; putative formula: C32H32O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_RG5_01_3187:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332498 SCANS=10959 99.0084 10.0 101.043602 11.0 103.625198 13.0 107.011497 27.0 119.035896 17.0 121.066803 23.0 123.0075 15.0 125.024597 206.0 132.866699 25.0 143.036407 17.0 151.074905 32.0 161.036606 17.0 169.013794 951.0 169.086304 43.0 170.020401 24.0 195.067596 21.0 251.049805 15.0 295.045502 14.0 303.088196 12.0 321.096497 48.0 375.130798 169.0 376.141388 12.0 527.140625 999.0 528.141113 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332499 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 262.1205 Da; putative annotation: N/A; putative formula: C15H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332499 SCANS=10960 50.2141 40.0 53.884499 44.0 53.887199 47.0 57.132999 39.0 59.0135 125.0 62.523899 40.0 66.985603 38.0 71.013702 114.0 72.992798 208.0 75.008698 57.0 78.651901 48.0 85.029503 262.0 89.0243 162.0 101.024498 72.0 103.003601 162.0 113.024399 925.0 115.039902 440.0 129.019501 107.0 129.1035 87.0 130.087097 328.0 131.034805 120.0 133.013702 85.0 139.161697 61.0 157.014297 65.0 162.593903 63.0 163.076996 252.0 175.0242 283.0 193.0354 999.0 193.052002 97.0 194.118195 57.0 205.806305 54.0 217.123199 80.0 243.197006 57.0 387.237701 81.0 411.336304 67.0 455.322906 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332500 PEPMASS=515.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 340.0897 Da; putative annotation: N/A; putative formula: C8H17N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332500 SCANS=10961 55.038101 58.0 55.3013 49.0 55.722099 54.0 57.058601 56.0 59.013599 115.0 71.013802 65.0 72.992996 67.0 75.008797 66.0 79.9618 59.0 83.013199 58.0 85.029297 180.0 99.008797 84.0 103.003502 81.0 112.985603 105.0 113.0243 999.0 133.014694 66.0 154.995697 182.0 157.013901 73.0 157.102295 276.0 163.307999 66.0 166.229294 64.0 175.024597 606.0 193.035095 856.0 203.108398 230.0 215.017502 237.0 266.613403 74.0 271.096405 420.0 277.123688 245.0 334.869385 80.0 379.139587 171.0 447.128601 100.0 447.296692 81.0 504.21579 85.0 515.286316 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332501 PEPMASS=651.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 476.1684 Da; putative annotation: N/A; putative formula: C24H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332501 SCANS=10962 51.619999 47.0 57.353401 41.0 59.013599 90.0 59.209301 35.0 62.899399 37.0 75.008598 68.0 81.096703 45.0 85.029404 217.0 89.313797 50.0 92.062401 62.0 95.013702 45.0 99.008598 97.0 103.003799 64.0 113.024399 999.0 129.019608 66.0 134.037094 49.0 148.923492 47.0 149.060699 270.0 175.024994 358.0 190.343506 48.0 265.11911 96.0 325.093597 430.0 385.17041 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332502 PEPMASS=430.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 248.2477 Da; putative annotation: N/A; putative formula: C18H32) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_QC_Pool_L_046_NEG_16Mar17_Lola-WCSH7906:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332502 SCANS=10963 127.182899 12.0 131.145294 71.0 147.158005 140.0 164.0634 999.0 185.262405 11.0 266.316406 103.0 267.29361 15.0 275.274811 11.0 282.433685 62.0 294.354095 101.0 298.318787 293.0 299.196899 75.0 300.267487 86.0 301.383301 15.0 316.195587 13.0 328.101807 16.0 338.096405 19.0 345.133209 22.0 348.145203 33.0 356.535706 11.0 369.085907 11.0 370.269104 54.0 372.130188 17.0 385.541809 13.0 386.473206 111.0 394.198486 20.0 395.219788 11.0 397.400085 23.0 398.526886 15.0 411.272186 47.0 412.305298 37.0 413.301514 12.0 429.708313 23.0 430.514191 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332503 PEPMASS=564.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 415.1267 Da; putative annotation: N/A; putative formula: C21H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H5:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332503 SCANS=10964 56.688702 47.0 58.5289 58.0 59.013199 326.0 62.5177 61.0 71.013199 608.0 73.0289 74.0 73.347 53.0 89.023903 999.0 91.916 108.0 93.034302 172.0 101.0243 181.0 102.718102 52.0 113.024498 95.0 113.681396 75.0 121.029297 153.0 125.0242 336.0 131.035004 267.0 137.0242 831.0 149.0457 230.0 150.975098 51.0 179.035706 83.0 191.056396 134.0 201.904007 62.0 227.071594 784.0 233.065002 82.0 281.067505 103.0 285.815704 79.0 293.088501 214.0 413.109711 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332504 PEPMASS=879.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 538.2625 Da; putative annotation: N/A; putative formula: C22H30N14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332504 SCANS=10965 71.012802 155.0 73.028503 14.0 83.012802 62.0 85.028503 32.0 87.007698 328.0 89.023399 248.0 95.012802 19.0 97.028503 12.0 101.023399 201.0 113.0233 295.0 115.039101 12.0 115.075401 851.0 119.033897 113.0 125.023201 21.0 129.018295 24.0 129.091095 407.0 131.033997 32.0 139.075394 85.0 141.018204 38.0 143.033997 107.0 149.044601 18.0 157.086105 115.0 159.029404 12.0 161.044601 163.0 179.055298 183.0 187.096695 22.0 205.107193 23.0 217.107803 40.0 277.129303 26.0 303.504211 14.0 323.097809 374.0 341.108185 999.0 439.181396 791.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332505 PEPMASS=701.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 522.3212 Da; putative annotation: N/A; putative formula: C23H42N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332505 SCANS=10966 59.012901 999.0 71.012901 218.0 73.028603 127.0 78.958099 13.0 81.033699 10.0 83.012901 25.0 85.028702 121.0 87.007797 63.0 89.023598 100.0 95.0131 14.0 96.968697 20.0 97.028503 29.0 99.007797 41.0 101.023598 235.0 103.0392 59.0 109.028397 14.0 113.023598 171.0 115.039703 10.0 119.034203 58.0 125.023598 22.0 127.0392 36.0 143.034302 40.0 145.049393 15.0 159.029205 38.0 161.044998 224.0 163.061005 42.0 192.042007 18.0 217.3508 21.0 278.167694 11.0 303.499512 11.0 449.291412 19.0 467.301514 280.0 467.339294 15.0 509.314087 28.0 595.349976 68.0 613.307129 15.0 613.360474 266.0 655.370178 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332506 PEPMASS=407.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 216.0388 Da; putative annotation: N/A; putative formula: C9H15P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332506 SCANS=10967 54.0802 51.0 57.033501 82.0 61.418499 45.0 64.545197 45.0 66.666801 45.0 77.138603 47.0 78.767303 45.0 82.616798 43.0 84.0205 49.0 85.028397 999.0 124.663101 45.0 128.473907 57.0 135.2798 48.0 141.015503 54.0 147.029007 255.0 161.0233 273.0 161.9086 54.0 167.013 48.0 179.034103 189.0 189.015701 46.0 191.018707 512.0 201.0159 268.0 213.000702 373.0 215.031906 112.0 216.898193 83.0 231.011505 202.0 248.985596 97.0 303.500488 91.0 314.396515 53.0 331.043488 171.0 363.069794 61.0 407.0065 60.0 407.060608 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332507 PEPMASS=364.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 185.0686 Da; putative annotation: N/A; putative formula: C8H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332507 SCANS=10968 58.029499 71.0 59.0135 510.0 71.013702 352.0 72.659599 83.0 89.0243 934.0 100.040298 841.0 101.024399 610.0 101.412598 73.0 112.040398 477.0 113.0242 211.0 119.034897 344.0 124.0401 193.0 125.024399 73.0 128.035294 999.0 143.034698 86.0 154.051498 261.0 166.050995 227.0 179.055893 113.0 184.061203 849.0 202.072296 825.0 260.6875 104.0 351.019806 97.0 364.125092 886.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332508 PEPMASS=521.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 346.2143 Da; putative annotation: N/A; putative formula: C21H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332508 SCANS=10969 71.0121 106.0 71.0485 118.0 72.991501 20.0 73.027802 14.0 75.006897 50.0 83.0485 15.0 85.027802 316.0 87.007103 29.0 89.023102 19.0 95.012199 96.0 99.007004 93.0 103.002197 48.0 109.0644 44.0 111.080002 32.0 113.022797 437.0 115.002296 24.0 117.017998 25.0 123.043404 15.0 123.080002 15.0 125.095596 21.0 129.018097 12.0 134.072205 15.0 135.080505 19.0 137.095901 71.0 139.001099 11.0 147.0802 14.0 149.095993 218.0 151.0392 21.0 151.0755 12.0 151.111298 11.0 157.014008 13.0 163.111603 29.0 165.127106 20.0 175.023697 111.0 175.111694 15.0 192.078506 58.0 205.158997 17.0 217.158005 15.0 229.159698 12.0 245.191101 22.0 301.217712 187.0 345.207092 999.0 489.213013 19.0 521.241699 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332509 PEPMASS=664.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 227.1526 Da; putative annotation: N/A; putative formula: C12H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332509 SCANS=10970 93.032898 18.0 98.023102 13.0 107.048599 97.0 111.054802 15.0 112.026299 18.0 121.027901 11.0 127.049698 61.0 133.028 24.0 140.021301 204.0 155.044907 705.0 156.031799 12.0 161.0345 47.0 169.039795 19.0 178.086197 10.0 192.065796 49.0 226.144104 13.0 245.092804 68.0 263.104187 17.0 275.115204 33.0 285.099792 11.0 301.094391 14.0 329.088715 32.0 437.146698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332510 PEPMASS=428.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine Monophosphate (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332510 SCANS=10971 78.958397 202.0 96.969498 50.0 134.046295 294.0 138.980896 35.0 150.9814 26.0 211.001495 70.0 214.969604 13.0 346.056885 999.0 368.035614 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332511 PEPMASS=959.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 780.3563 Da; putative annotation: N/A; putative formula: C52H48N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332511 SCANS=10972 53.9445 15.0 55.017601 21.0 57.0331 32.0 59.012402 999.0 71.012398 969.0 73.028099 191.0 73.650101 16.0 81.033203 45.0 81.355797 17.0 83.012604 75.0 85.027901 238.0 87.007202 119.0 89.022903 860.0 95.012497 77.0 97.028 64.0 99.007401 106.0 99.0438 36.0 101.022903 959.0 109.028297 35.0 111.007401 48.0 112.341103 22.0 113.023003 758.0 115.038696 20.0 119.0336 382.0 125.023102 400.0 126.054497 18.0 126.064697 20.0 127.038803 173.0 131.0336 94.0 137.023193 22.0 139.0392 28.0 141.018204 35.0 141.054001 20.0 143.033905 246.0 145.049606 62.0 146.6922 21.0 149.044601 37.0 159.029404 46.0 161.044495 431.0 179.055298 292.0 203.055603 98.0 221.066498 147.0 227.054001 19.0 230.8918 19.0 233.066498 19.0 245.067902 111.0 263.075897 56.0 305.086304 25.0 323.098114 73.0 369.206085 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332512 PEPMASS=863.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 700.3663 Da; putative annotation: N/A; putative formula: C48H48N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332512 SCANS=10973 57.0331 25.0 58.004501 19.0 59.012402 999.0 71.012398 380.0 72.991699 66.0 73.028 307.0 80.908501 15.0 81.033096 38.0 83.012497 42.0 83.048897 52.0 84.068497 14.0 85.028 278.0 87.007202 151.0 87.043701 59.0 89.023003 288.0 91.863701 21.0 97.027901 27.0 99.007301 29.0 99.0438 70.0 101.023102 320.0 103.038498 174.0 105.989197 15.0 109.028198 77.0 113.022903 53.0 115.038803 213.0 119.033897 82.0 121.824501 17.0 124.905502 14.0 125.023102 45.0 126.0308 25.0 127.038696 236.0 131.0336 247.0 131.203506 16.0 143.033707 327.0 145.049606 200.0 147.455505 17.0 163.060196 138.0 205.070908 216.0 206.287704 17.0 367.904999 16.0 383.244202 42.0 479.269714 19.0 529.299622 46.0 675.359619 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332513 PEPMASS=649.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 204.0761 Da; putative annotation: N/A; putative formula: C8H8N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:5615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332513 SCANS=10974 104.9524 26.0 125.023102 24.0 137.023499 12.0 165.091003 51.0 181.086395 46.0 195.065704 16.0 209.081497 999.0 221.081696 420.0 240.929596 16.0 355.11911 17.0 369.134186 41.0 413.197815 75.0 427.213104 215.0 439.215515 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332514 PEPMASS=640.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leupeptin (delta mass: 215.041 Da; putative annotation: N/A; putative formula: C5H9N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332514 SCANS=10975 115.530197 33.0 122.9533 36.0 154.086899 55.0 173.007095 95.0 208.133804 131.0 220.404907 44.0 223.181198 57.0 228.170898 54.0 237.091904 88.0 252.176804 37.0 267.170288 93.0 270.192993 112.0 280.766388 33.0 284.196808 61.0 305.048615 42.0 338.998505 39.0 341.256104 83.0 383.269196 641.0 408.262085 68.0 425.287598 999.0 495.7836 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332515 PEPMASS=274.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutamine (delta mass: 129.0437 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_182NEG:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332515 SCANS=10976 50.798401 112.0 54.539902 91.0 67.026199 100.0 82.5494 91.0 101.072601 115.0 104.090797 113.0 112.948601 86.0 127.052299 600.0 128.036194 990.0 135.232605 101.0 145.062897 999.0 147.769806 98.0 172.373703 93.0 173.473099 304.0 189.4039 100.0 194.094299 148.0 204.245499 95.0 238.085297 209.0 253.656494 99.0 256.096588 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332516 PEPMASS=471.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 296.1989 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332516 SCANS=10977 52.357201 25.0 52.359299 42.0 55.017502 44.0 57.0331 119.0 59.010101 33.0 59.012501 333.0 62.760601 25.0 71.012398 480.0 72.991699 198.0 73.027603 28.0 75.003304 51.0 75.007301 671.0 81.069298 46.0 83.525101 32.0 85.023003 53.0 85.028 663.0 87.007301 170.0 87.372002 27.0 89.022797 105.0 95.012497 65.0 99.0075 137.0 103.001701 35.0 113.015602 51.0 113.022903 479.0 115.002701 29.0 116.009804 79.0 117.018097 62.0 129.018204 35.0 157.012405 31.0 163.769302 30.0 230.972 37.0 295.191315 221.0 346.550507 32.0 353.196014 66.0 471.163391 33.0 471.222809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332517 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lariciresinol (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332517 SCANS=10978 107.050301 12.0 109.029503 117.0 123.045197 15.0 151.0401 11.0 159.045197 90.0 161.045593 12.0 167.035004 14.0 173.060806 70.0 189.055801 67.0 190.063705 10.0 191.071396 42.0 202.078796 50.0 202.095703 12.0 203.071396 43.0 221.045395 10.0 241.050705 120.0 255.066406 94.0 256.074188 11.0 269.082092 13.0 295.097504 17.0 296.105499 10.0 299.09259 90.0 313.108185 215.0 327.124115 13.0 329.103088 120.0 343.118988 49.0 344.126495 700.0 359.149994 999.0 359.172089 12.0 405.082886 14.0 521.202881 460.0 567.135315 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332518 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332518 SCANS=10979 59.012402 167.0 59.409302 33.0 61.9869 87.0 68.381699 26.0 69.8395 31.0 71.012398 260.0 72.256401 26.0 72.900703 25.0 73.028099 82.0 74.366898 28.0 78.957703 793.0 82.558701 26.0 85.028 52.0 89.023102 184.0 96.9683 148.0 97.232201 28.0 101.023003 119.0 110.924698 444.0 110.983902 289.0 112.683601 32.0 120.9534 124.0 122.950996 43.0 134.235992 35.0 137.944397 58.0 138.9198 754.0 139.921097 88.0 148.948502 114.0 154.896194 44.0 154.914795 97.0 163.060501 41.0 178.959595 96.0 181.054901 51.0 181.070908 999.0 182.074005 67.0 183.931 46.0 185.021103 290.0 192.976303 32.0 198.905502 146.0 216.870697 477.0 216.905701 47.0 217.872101 49.0 234.846298 29.0 234.881897 398.0 235.8815 67.0 252.894394 89.0 252.998001 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332519 PEPMASS=717.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 370.0221 Da; putative annotation: N/A; putative formula: C12H10N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332519 SCANS=10980 78.957497 847.0 78.970497 17.0 96.968002 331.0 135.029495 85.0 138.978394 18.0 150.978607 42.0 173.964706 16.0 192.988693 28.0 210.999603 101.0 294.93689 11.0 312.948395 47.0 346.053802 48.0 347.037292 999.0 348.039886 38.0 369.019287 60.0 448.985107 150.0 449.982391 11.0 717.069275 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332520 PEPMASS=326.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 157.9877 Da; putative annotation: N/A; putative formula: C6H8O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332520 SCANS=10981 61.9893 270.0 68.996902 190.0 91.055901 136.0 115.042503 184.0 137.044907 134.0 150.056305 874.0 166.048706 221.0 168.067093 999.0 178.064499 152.0 266.041595 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332521 PEPMASS=404.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_61_11:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332521 SCANS=10982 51.295799 22.0 51.381901 22.0 51.426899 23.0 58.469601 21.0 59.909401 21.0 62.580898 21.0 68.310402 86.0 70.686203 27.0 78.957802 98.0 79.530899 20.0 126.4431 22.0 128.0345 999.0 146.045197 406.0 166.210297 23.0 175.007797 22.0 195.077194 56.0 213.088104 23.0 239.067307 142.0 257.078094 118.0 275.088715 103.0 293.038788 24.0 300.977203 22.0 323.667206 26.0 346.055511 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332522 PEPMASS=555.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 388.1497 Da; putative annotation: N/A; putative formula: C25H24O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332522 SCANS=10983 75.010696 119.0 107.013496 88.0 107.963097 50.0 108.021599 98.0 109.0233 103.0 123.045097 431.0 123.524101 124.0 152.012299 699.0 152.532303 53.0 162.029602 76.0 166.0289 116.0 167.036301 724.0 167.199097 58.0 167.266296 53.0 167.956696 50.0 170.911697 119.0 180.963501 53.0 181.052902 288.0 184.914902 50.0 185.144394 71.0 185.683304 93.0 204.042892 169.0 211.324905 58.0 269.977509 76.0 299.091888 129.0 312.106415 154.0 343.117889 134.0 372.126892 103.0 373.128387 242.0 382.115295 53.0 511.197815 86.0 512.941772 63.0 525.168274 136.0 526.279907 124.0 554.283081 83.0 554.63678 53.0 555.189392 999.0 555.248901 63.0 555.352112 81.0 555.381775 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332523 PEPMASS=233.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 71.0009 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332523 SCANS=10984 92.048897 48.0 118.029099 28.0 118.065598 50.0 120.044098 75.0 134.059998 488.0 144.045197 357.0 148.040695 17.0 161.071899 14.0 162.055496 999.0 171.056 86.0 172.040298 35.0 189.067093 55.0 233.056305 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332524 PEPMASS=198.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 30.0112 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_09:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332524 SCANS=10985 59.014301 321.0 94.029404 30.0 122.062202 273.0 126.038597 35.0 137.026505 72.0 138.027802 999.0 138.056595 109.0 150.057602 322.0 168.063904 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332525 PEPMASS=819.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 626.3469 Da; putative annotation: N/A; putative formula: C37H46N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332525 SCANS=10986 59.011902 22.0 59.013302 127.0 60.3349 16.0 69.677498 115.0 71.013603 176.0 72.990898 21.0 72.992897 174.0 73.029404 17.0 75.008499 140.0 85.029503 249.0 85.179398 20.0 87.008797 81.0 89.0243 37.0 91.0438 16.0 91.046303 22.0 95.014 39.0 96.874702 29.0 99.008904 107.0 101.024498 19.0 103.003799 119.0 110.909698 15.0 111.129303 17.0 113.024498 506.0 115.003799 31.0 120.628304 21.0 124.522697 18.0 127.025398 17.0 127.2136 18.0 127.2444 16.0 129.019608 22.0 131.035294 81.0 132.963303 18.0 175.025208 155.0 193.035507 317.0 241.193604 17.0 289.057495 26.0 312.832214 19.0 351.057404 653.0 471.160004 23.0 518.762207 21.0 819.382019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332526 PEPMASS=321.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 148.0136 Da; putative annotation: N/A; putative formula: C4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332526 SCANS=10987 57.033901 25.0 59.013199 61.0 69.033997 26.0 71.013199 76.0 73.0289 165.0 78.958603 108.0 83.049797 38.0 85.029099 158.0 87.0084 456.0 87.011101 22.0 89.024002 67.0 93.031303 22.0 93.034203 278.0 94.037697 23.0 96.9599 35.0 97.029198 73.0 99.008499 86.0 99.044899 46.0 101.024101 67.0 103.040001 65.0 105.019203 17.0 110.985199 310.0 111.045097 199.0 113.0243 54.0 115.0037 37.0 117.019402 19.0 119.034897 18.0 129.019302 65.0 135.029999 45.0 137.024307 96.0 142.050903 20.0 143.035004 33.0 147.029999 23.0 149.045395 60.0 155.034897 131.0 157.014008 46.0 160.061295 23.0 161.045502 17.0 173.045303 999.0 174.048492 90.0 175.024506 155.0 175.049301 18.0 179.056107 58.0 185.021698 139.0 191.055801 68.0 207.050797 26.0 209.066406 159.0 210.069107 16.0 217.0354 76.0 321.046387 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332527 PEPMASS=547.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 372.1227 Da; putative annotation: N/A; putative formula: C14H16N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC98:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332527 SCANS=10988 52.697701 23.0 56.7794 28.0 59.012402 241.0 60.795799 31.0 71.012398 195.0 72.991798 38.0 75.007202 121.0 77.790604 26.0 85.027901 428.0 87.007301 64.0 89.022903 63.0 91.905998 71.0 95.012497 158.0 99.0075 238.0 101.593498 30.0 103.002403 41.0 113.023102 906.0 115.001801 35.0 117.017998 143.0 121.994102 30.0 123.007401 628.0 175.024094 185.0 212.182404 30.0 238.048706 29.0 245.897797 28.0 280.235291 32.0 356.091614 36.0 371.114288 384.0 547.146729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332528 PEPMASS=343.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 179.9391 Da; putative annotation: N/A; putative formula: C2HN2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:9149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332528 SCANS=10989 58.348301 35.0 59.014 697.0 59.286999 37.0 71.014198 99.0 73.029701 227.0 73.097702 40.0 75.517403 34.0 85.0298 142.0 87.160202 32.0 88.1688 35.0 89.024803 59.0 92.7071 32.0 96.442703 33.0 97.0298 75.0 101.024696 207.0 112.985901 52.0 127.001701 71.0 128.113602 37.0 139.978394 35.0 141.017502 64.0 163.061996 425.0 178.904205 46.0 211.249695 38.0 216.990707 77.0 229.610001 39.0 260.908508 35.0 268.688812 36.0 283.119812 999.0 302.98941 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332529 PEPMASS=1163.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 984.3924 Da; putative annotation: N/A; putative formula: C49H64N2O17S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332529 SCANS=10990 53.341702 80.0 59.012299 383.0 69.496696 107.0 71.012299 417.0 73.027901 466.0 78.944603 99.0 83.012199 221.0 84.772903 103.0 85.028099 132.0 89.023003 543.0 94.498001 108.0 96.958603 190.0 97.028099 217.0 99.0075 198.0 101.022903 999.0 113.023201 347.0 119.033997 275.0 125.023697 217.0 127.545601 109.0 131.033096 133.0 143.034195 241.0 145.050003 160.0 154.070999 114.0 161.044495 623.0 179.055801 348.0 209.953995 101.0 219.0858 131.0 221.067093 460.0 235.309601 128.0 255.428802 125.0 279.109314 205.0 408.550812 121.0 588.308899 118.0 620.988586 136.0 1012.469177 132.0 1053.812256 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332530 PEPMASS=375.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 198.0505 Da; putative annotation: N/A; putative formula: C13H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332530 SCANS=10991 50.189301 48.0 52.769299 42.0 52.974899 48.0 55.946301 41.0 56.358601 45.0 57.033199 47.0 58.407799 43.0 59.012299 135.0 71.012299 180.0 72.991699 62.0 73.027802 59.0 75.007301 105.0 85.027901 69.0 87.007401 143.0 97.027802 65.0 99.007301 196.0 111.538498 52.0 121.028702 62.0 123.0448 53.0 129.018097 318.0 129.987793 60.0 153.055099 117.0 177.0392 427.0 179.0345 84.0 195.0504 217.0 197.0448 999.0 239.055496 134.0 289.071411 81.0 291.412506 61.0 299.077698 90.0 375.098694 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332531 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 279.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S010:scan:10643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332531 SCANS=10992 113.023598 53.0 134.060501 117.0 135.045197 25.0 150.017899 26.0 160.046097 36.0 163.026703 36.0 167.032593 28.0 175.018707 75.0 177.054001 100.0 178.050903 999.0 179.051804 184.0 190.047104 20.0 191.070999 20.0 192.077698 93.0 193.0345 123.0 207.1035 92.0 209.080093 154.0 276.124603 24.0 283.114899 48.0 453.162903 30.0 455.153015 76.0 456.157288 76.0 457.133606 91.0 457.168701 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332532 PEPMASS=839.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 646.3365 Da; putative annotation: N/A; putative formula: C46H47OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:8433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332532 SCANS=10993 59.012199 119.0 65.866096 60.0 67.899803 73.0 71.012199 217.0 72.991699 638.0 73.098099 65.0 80.963402 165.0 84.245903 64.0 85.028 288.0 89.022903 160.0 89.521004 81.0 92.106003 129.0 92.112099 240.0 94.700798 89.0 95.012497 108.0 101.023003 116.0 103.002296 166.0 105.018097 263.0 110.6119 93.0 113.022903 999.0 161.008301 390.0 175.0233 99.0 193.034698 803.0 212.312897 90.0 420.679108 84.0 532.199829 88.0 677.355591 257.0 733.349121 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332533 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332533 SCANS=10994 108.021698 11.0 109.029503 16.0 123.008797 13.0 124.016602 13.0 136.016602 278.0 137.024506 68.0 145.029495 13.0 149.060898 33.0 151.0401 609.0 151.046799 10.0 161.045593 22.0 163.076508 13.0 165.055695 28.0 175.076508 37.0 176.084396 27.0 191.071396 12.0 202.078796 62.0 202.095901 10.0 285.040405 12.0 295.097595 39.0 310.121185 56.0 325.144714 36.0 328.131805 52.0 343.15509 999.0 343.174011 13.0 505.208099 37.0 505.338806 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332534 PEPMASS=515.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 234.076 Da; putative annotation: N/A; putative formula: C10H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_09:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332534 SCANS=10995 131.070999 36.0 135.030807 210.0 194.045395 11.0 196.046997 15.0 215.049805 46.0 221.104095 19.0 231.042206 26.0 237.103699 30.0 237.122803 26.0 249.045197 16.0 265.099213 19.0 265.121307 32.0 281.088501 999.0 281.119995 13.0 515.154114 12.0 515.240112 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332535 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 59.0082 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_AQ_CCP:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332535 SCANS=10996 157.028503 29.0 160.016006 22.0 173.022903 13.0 181.028595 198.0 182.036606 33.0 197.023804 14.0 198.030899 95.0 209.023804 114.0 210.032806 14.0 211.038803 14.0 223.229507 23.0 225.019104 15.0 226.026703 999.0 241.014801 33.0 241.050507 123.0 242.020905 21.0 257.043396 49.0 270.015808 34.0 285.040497 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332536 PEPMASS=516.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 338.0876 Da; putative annotation: N/A; putative formula: C14H10N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:2355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332536 SCANS=10997 87.007004 45.0 111.006401 15.0 113.021797 22.0 131.0336 15.0 134.060806 45.0 147.031296 15.0 157.0336 29.0 177.038895 22.0 178.048203 999.0 243.042496 15.0 279.234894 47.0 314.973389 15.0 358.075104 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332537 PEPMASS=510.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 204.1152 Da; putative annotation: N/A; putative formula: C13H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332537 SCANS=10998 128.031906 191.0 128.033295 388.0 128.034607 594.0 128.035995 581.0 128.037399 372.0 128.038803 177.0 143.042694 428.0 143.044403 741.0 143.046005 976.0 143.047607 773.0 143.049194 456.0 160.003403 194.0 160.005295 334.0 160.007294 433.0 160.009201 337.0 160.011093 198.0 179.042007 172.0 179.044296 286.0 179.0466 338.0 179.048798 243.0 203.101593 164.0 203.104294 302.0 203.107101 426.0 203.109802 368.0 203.112595 224.0 210.084503 258.0 210.087402 378.0 210.090302 343.0 210.093201 212.0 237.088104 348.0 237.091507 621.0 237.095001 849.0 237.098404 703.0 237.101898 421.0 254.069199 203.0 254.073105 399.0 254.076904 599.0 254.080795 564.0 254.084595 354.0 272.0802 392.0 272.084503 676.0 272.088715 883.0 272.092987 692.0 272.09729 407.0 288.066315 207.0 306.066406 453.0 306.071503 774.0 306.076599 999.0 306.081696 772.0 306.086792 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332538 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.223 Da; putative annotation: N/A; putative formula: C31H38N8O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:58:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332538 SCANS=10999 71.014 492.0 72.993401 15.0 73.0298 161.0 81.035004 41.0 83.014297 118.0 85.029999 132.0 87.009598 35.0 89.025101 335.0 95.014702 47.0 97.030296 194.0 99.010002 19.0 101.025398 639.0 113.025703 208.0 115.041199 54.0 119.035896 112.0 125.025101 42.0 131.0354 107.0 143.0345 105.0 161.044601 801.0 179.054398 999.0 221.066299 323.0 263.076385 56.0 281.089203 18.0 323.100098 16.0 341.109711 62.0 383.119812 183.0 425.130402 53.0 545.174622 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332539 PEPMASS=598.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AVE3295 (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_502:scan:7244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332539 SCANS=11000 55.4599 44.0 65.869102 48.0 66.5979 61.0 69.711098 52.0 77.266701 48.0 100.4487 43.0 112.381302 55.0 112.985397 88.0 116.106598 48.0 144.045807 88.0 148.842194 47.0 157.021606 51.0 192.011597 243.0 217.076996 421.0 235.066696 333.0 237.082901 193.0 243.489807 46.0 259.074585 127.0 286.781586 54.0 376.062408 50.0 432.681 55.0 462.129395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332540 PEPMASS=293.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0993 Da; putative annotation: N/A; putative formula: C10H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332540 SCANS=11001 54.117901 41.0 59.012901 81.0 63.102901 37.0 66.180298 35.0 71.012901 181.0 75.007797 366.0 85.028503 118.0 87.007797 129.0 89.023598 70.0 97.028603 55.0 99.007896 224.0 104.9618 48.0 115.039398 397.0 115.075699 681.0 129.018494 379.0 131.034195 45.0 141.0186 73.0 157.050903 41.0 159.029205 69.0 162.068207 189.0 177.0401 376.0 177.091797 419.0 193.084702 114.0 203.882996 44.0 220.872101 70.0 231.139206 167.0 248.631393 42.0 249.1492 54.0 269.366211 46.0 293.123993 999.0 293.212494 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332541 PEPMASS=537.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 388.2253 Da; putative annotation: N/A; putative formula: C23H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:5956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332541 SCANS=11002 50.026501 146.0 53.3186 134.0 58.4981 160.0 59.0126 999.0 69.381203 780.0 69.3853 336.0 71.012398 442.0 72.991699 236.0 73.028099 149.0 78.957703 228.0 89.023003 373.0 96.777802 427.0 96.783203 151.0 96.959 184.0 139.395401 167.0 149.044403 312.0 203.430695 154.0 217.850098 158.0 266.667297 166.0 296.014008 153.0 298.147186 180.0 299.200195 368.0 493.35791 162.0 519.334412 195.0 537.354126 996.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332542 PEPMASS=375.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 126.1045 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:3912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332542 SCANS=11003 57.033199 74.0 70.292 136.0 70.296097 184.0 86.023399 145.0 96.780197 90.0 113.096199 149.0 120.010803 158.0 128.033905 999.0 153.065308 77.0 171.076294 400.0 231.044403 128.0 249.054901 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332543 PEPMASS=667.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307507 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 57.9565 Da; putative annotation: N/A; putative formula: CO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332543 SCANS=11004 51.4781 21.0 59.705399 21.0 68.644096 23.0 78.0616 26.0 88.0737 23.0 151.002899 85.0 151.039795 27.0 159.838501 25.0 161.025208 30.0 178.998199 49.0 255.0298 67.0 271.024811 139.0 300.027588 999.0 301.034302 469.0 331.289612 28.0 609.145996 569.0 609.242126 28.0 610.146484 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332544 PEPMASS=557.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-mannitol CollisionEnergy:102040 (delta mass: 376.1738 Da; putative annotation: N/A; putative formula: C18H32O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332544 SCANS=11005 56.5284 11.0 58.004601 39.0 59.0126 86.0 64.487801 11.0 69.033203 19.0 71.008797 21.0 71.012497 290.0 72.9916 33.0 73.028198 28.0 75.536499 12.0 77.448303 10.0 82.243599 12.0 83.012497 27.0 85.028297 103.0 87.007401 35.0 87.0439 24.0 89.023201 318.0 99.007698 16.0 101.023102 329.0 113.0233 132.0 116.927597 12.0 119.033897 109.0 123.043999 18.0 125.023201 23.0 127.039101 20.0 131.033798 31.0 143.034302 22.0 145.049698 46.0 145.910904 15.0 151.039001 85.0 152.042206 47.0 153.043198 19.0 161.044403 50.0 163.060501 187.0 165.127808 37.0 171.138596 108.0 179.055298 52.0 181.070801 217.0 185.117599 999.0 199.133301 386.0 205.071594 84.0 209.117599 87.0 227.128601 363.0 239.127502 17.0 257.140503 39.0 287.149689 22.0 325.114014 935.0 343.124512 272.0 511.240692 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332545 PEPMASS=292.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 113.0831 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332545 SCANS=11006 55.023899 91.0 57.0014 10.0 57.0396 71.0 59.016102 999.0 59.0294 47.0 59.050098 43.0 71.014999 148.0 71.030098 35.0 73.030602 116.0 75.010498 12.0 81.033096 28.0 83.013901 100.0 85.030296 133.0 85.0439 58.0 85.067596 13.0 87.010201 19.0 87.0457 35.0 89.026001 84.0 89.057198 32.0 95.011597 13.0 95.024597 20.0 101.023804 179.0 113.023003 80.0 119.033897 11.0 123.079201 23.0 130.086502 354.0 131.067902 31.0 131.094894 31.0 133.067307 24.0 135.042892 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332546 PEPMASS=359.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 17.9667 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332546 SCANS=11007 85.030502 22.0 89.027496 84.0 97.029297 72.0 99.042198 48.0 101.026703 77.0 111.044197 34.0 113.027397 73.0 119.0401 124.0 129.021301 46.0 131.035904 162.0 143.0383 97.0 149.045197 20.0 150.020294 20.0 154.014801 30.0 155.043793 101.0 161.047607 328.0 177.044998 43.0 179.056595 511.0 203.052994 17.0 204.1129 23.0 215.049393 47.0 221.065704 180.0 233.065506 37.0 239.060196 25.0 265.085388 79.0 321.132294 44.0 323.103485 999.0 323.122711 15.0 359.0802 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332547 PEPMASS=147.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332547 SCANS=11008 56.442299 29.0 57.033699 135.0 57.974701 535.0 59.009899 48.0 59.012901 999.0 62.949902 30.0 63.623901 32.0 71.013 286.0 72.9925 69.0 75.008202 248.0 82.293701 33.0 83.013496 48.0 85.029099 59.0 87.008202 298.0 87.8302 33.0 89.0243 97.0 99.008499 160.0 101.023804 88.0 103.956802 248.0 111.008904 63.0 127.074997 37.0 129.019501 71.0 146.908401 298.0 147.029404 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332548 PEPMASS=639.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 460.3521 Da; putative annotation: N/A; putative formula: C25H52N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332548 SCANS=11009 52.258301 119.0 59.012501 823.0 71.012299 699.0 75.897301 129.0 82.1763 159.0 85.028 210.0 89.023003 999.0 91.715599 158.0 99.2948 159.0 101.023201 311.0 112.9841 463.0 113.022797 292.0 115.074997 197.0 119.033798 367.0 121.028198 189.0 122.328697 157.0 123.388496 155.0 125.095901 791.0 171.102203 554.0 175.536407 161.0 179.055298 411.0 187.096603 473.0 201.113693 222.0 275.936707 197.0 295.228607 240.0 312.750092 163.0 329.233307 197.0 459.346008 352.0 498.044189 171.0 498.767914 188.0 639.405029 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332549 PEPMASS=637.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 458.3392 Da; putative annotation: N/A; putative formula: C29H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097000_n:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332549 SCANS=11010 56.735401 97.0 58.397099 109.0 59.012402 999.0 68.248299 111.0 71.012199 926.0 72.558601 108.0 72.991203 123.0 73.027901 171.0 85.028099 211.0 87.006897 182.0 89.022797 522.0 90.9907 125.0 98.0233 174.0 101.023102 794.0 113.023102 393.0 119.033699 251.0 147.922104 131.0 161.044495 245.0 176.168594 115.0 293.180786 167.0 311.169189 334.0 325.184814 409.0 373.352295 131.0 387.366394 131.0 413.343903 449.0 431.00769 130.0 431.353088 237.0 465.852203 127.0 517.283325 143.0 637.40271 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332550 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 342.2048 Da; putative annotation: N/A; putative formula: C19H34OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332550 SCANS=11011 55.0172 45.0 57.033001 62.0 59.009701 32.0 59.012402 474.0 69.033302 46.0 71.012299 881.0 73.024597 39.0 73.028 405.0 75.006897 38.0 83.012299 94.0 85.028 316.0 87.007202 75.0 87.043404 33.0 89.023003 421.0 95.012398 77.0 97.027901 65.0 99.007599 229.0 99.043602 70.0 101.023003 999.0 111.079903 74.0 113.023003 530.0 115.0382 72.0 119.033798 81.0 121.027496 31.0 123.043404 42.0 125.0233 83.0 125.0961 38.0 129.018204 38.0 131.033493 56.0 136.745102 37.0 143.033905 69.0 149.023102 30.0 149.044403 74.0 155.033493 38.0 155.070496 89.0 159.028397 135.0 161.044495 577.0 181.121307 30.0 187.097702 32.0 197.0448 94.0 233.066803 62.0 247.964203 35.0 282.241394 35.0 293.088715 34.0 349.298004 33.0 353.19751 430.0 371.208191 200.0 443.174408 43.0 485.238892 259.0 503.25061 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332551 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 44.0836 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332551 SCANS=11012 57.034199 35.0 59.0135 28.0 71.049896 41.0 75.008598 90.0 79.9571 43.0 81.0457 31.0 85.065804 18.0 87.045303 13.0 97.065598 16.0 99.101601 12.0 115.076401 17.0 125.059998 13.0 125.096703 20.0 134.434296 11.0 139.112503 15.0 141.001801 16.0 141.037399 17.0 153.128403 18.0 157.065399 71.0 157.948898 12.0 164.951202 26.0 167.050507 53.0 167.107697 25.0 167.127197 15.0 167.143402 14.0 169.123901 13.0 183.055206 12.0 183.138504 36.0 184.053207 13.0 185.060699 999.0 185.118805 29.0 185.133896 14.0 185.154297 29.0 211.134201 63.0 228.912399 87.0 229.024796 48.0 229.051697 191.0 229.110107 208.0 229.144394 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332552 PEPMASS=283.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.0206 Da; putative annotation: 4-HYDROXYBENZOIC ACID; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332552 SCANS=11013 55.017502 24.0 57.033199 12.0 59.012402 41.0 61.028099 18.0 71.012398 147.0 72.991699 35.0 73.028099 264.0 75.0075 37.0 85.028099 52.0 89.023003 40.0 93.033096 446.0 95.012398 15.0 99.007301 50.0 101.023102 62.0 108.019997 11.0 113.022903 13.0 121.028 14.0 123.0438 15.0 129.018097 34.0 131.0336 20.0 133.028107 16.0 136.015198 62.0 137.023193 677.0 149.0233 13.0 151.038803 10.0 163.060104 999.0 193.0495 11.0 251.055695 23.0 283.049286 12.0 283.081909 431.0 283.114685 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332553 PEPMASS=989.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 324.1032 Da; putative annotation: Lactose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_21_HILICneg:scan:14515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332553 SCANS=11014 71.014099 203.0 88.615196 129.0 89.025101 228.0 97.0299 233.0 101.0243 645.0 113.025002 381.0 143.035202 191.0 147.783707 156.0 161.045807 999.0 179.056305 408.0 221.067596 640.0 341.110413 587.0 383.12149 502.0 425.1362 163.0 503.159393 274.0 545.169312 623.0 587.185181 328.0 707.222473 463.0 735.972229 153.0 792.455811 133.0 869.251221 147.0 890.764099 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332554 PEPMASS=595.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1378 Da; putative annotation: 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside; putative formula: C21H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:6967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332554 SCANS=11015 59.012402 245.0 69.272797 41.0 71.012497 70.0 75.007401 65.0 78.957397 83.0 85.028 312.0 88.465202 54.0 95.012299 104.0 99.007103 161.0 100.901802 67.0 101.993301 53.0 113.022697 971.0 116.971001 122.0 117.017197 59.0 129.016998 70.0 141.015396 241.0 152.994202 138.0 157.012405 80.0 171.1017 52.0 175.022705 265.0 185.004807 58.0 189.134705 51.0 220.423401 82.0 247.382202 57.0 257.080414 999.0 267.071594 64.0 299.093414 61.0 302.000397 97.0 371.115387 79.0 389.928009 56.0 415.101013 226.0 433.110687 818.0 475.125793 63.0 595.162415 362.0 595.256226 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332555 PEPMASS=253.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332555 SCANS=11016 58.003601 329.0 59.012798 848.0 61.987099 406.0 62.116798 457.0 65.501503 307.0 66.199203 301.0 68.955399 327.0 69.880402 361.0 70.093498 280.0 70.321999 296.0 71.012703 804.0 71.448502 323.0 71.484001 302.0 72.371002 302.0 72.835197 349.0 72.991898 999.0 75.224701 318.0 75.392899 313.0 75.787804 315.0 78.655998 301.0 84.341797 348.0 85.028297 393.0 89.0233 466.0 100.002899 466.0 101.0233 442.0 109.069298 329.0 113.023102 846.0 127.488701 328.0 135.645996 332.0 154.754196 451.0 162.264404 350.0 162.999802 410.0 177.801407 394.0 183.090195 314.0 191.921707 439.0 219.664001 724.0 245.589706 345.0 247.252502 370.0 248.114899 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332556 PEPMASS=389.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 226.1934 Da; putative annotation: N/A; putative formula: C14H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332556 SCANS=11017 58.004501 60.0 59.012501 506.0 67.994499 82.0 71.012398 226.0 72.9916 55.0 73.028099 137.0 85.028 123.0 88.315498 19.0 89.017899 20.0 89.023003 254.0 101.023003 285.0 103.038696 291.0 119.033699 162.0 126.903702 19.0 127.038696 57.0 132.603302 17.0 145.049393 54.0 163.060104 210.0 225.185394 999.0 243.1978 24.0 305.627686 18.0 389.254395 657.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332557 PEPMASS=223.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 74.036 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332557 SCANS=11018 53.118099 29.0 55.017399 33.0 58.344799 29.0 59.012501 829.0 70.160599 109.0 71.012497 318.0 72.991699 101.0 73.028198 999.0 75.007401 45.0 78.957802 54.0 85.028198 47.0 89.023102 269.0 91.038696 559.0 101.022903 163.0 114.950401 77.0 131.0336 289.0 150.898499 47.0 180.898697 96.0 223.081604 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332558 PEPMASS=313.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 168.0516 Da; putative annotation: N/A; putative formula: C3H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:M_0H_Campy_60stepped_1E5_Top5:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332558 SCANS=11019 72.008301 29.0 72.008598 48.0 72.008904 29.0 74.023697 44.0 74.024002 71.0 74.0243 73.0 74.024597 47.0 82.028999 29.0 82.029297 53.0 82.029701 30.0 84.044197 61.0 84.044601 113.0 84.044998 157.0 84.045303 131.0 84.0457 78.0 84.046097 28.0 101.071602 31.0 101.072098 48.0 101.072601 26.0 109.039703 38.0 109.040199 64.0 109.040703 78.0 109.041298 55.0 109.041801 29.0 125.034897 26.0 125.0355 32.0 125.036201 29.0 127.049301 62.0 127.050003 179.0 127.050697 309.0 127.0513 410.0 127.052002 328.0 127.052696 193.0 127.053398 65.0 128.033401 34.0 128.033997 83.0 128.034698 137.0 128.0354 157.0 128.036102 111.0 128.036804 60.0 145.058807 71.0 145.059601 253.0 145.060501 572.0 145.061295 918.0 145.062103 999.0 145.063004 676.0 145.063797 349.0 145.064606 97.0 168.015198 27.0 168.016296 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332559 PEPMASS=987.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 460.1122 Da; putative annotation: N/A; putative formula: C24H21N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332559 SCANS=11020 71.013199 132.0 81.034203 102.0 83.049797 441.0 85.029099 96.0 93.0345 234.0 97.008301 30.0 101.024399 60.0 109.029602 458.0 111.045097 399.0 113.024597 46.0 121.029503 999.0 123.045097 552.0 135.997498 30.0 137.024506 252.0 142.0737 33.0 155.034897 378.0 161.045593 283.0 179.748596 29.0 199.865295 32.0 208.037506 30.0 268.2995 32.0 285.098999 47.0 317.085785 57.0 405.116394 95.0 423.129486 478.0 437.778412 38.0 526.906128 39.0 527.155396 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332560 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 136.0634 Da; putative annotation: N/A; putative formula: C7H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332560 SCANS=11021 73.030403 14.0 80.964203 12.0 87.009003 20.0 91.054901 278.0 95.0494 33.0 96.008499 27.0 97.015503 18.0 98.0243 23.0 99.055199 13.0 112.038498 29.0 121.025398 13.0 125.036301 35.0 135.028793 14.0 135.046402 122.0 136.041306 21.0 137.034897 19.0 138.055206 29.0 139.049194 13.0 142.036499 13.0 142.064697 25.0 142.088104 58.0 153.067001 117.0 164.070404 12.0 167.037003 12.0 168.041 28.0 168.105896 54.0 178.061096 22.0 183.063995 37.0 184.051895 26.0 185.038101 25.0 186.058701 22.0 186.112503 45.0 196.071198 150.0 196.097107 19.0 196.994003 20.0 199.056305 22.0 201.072601 57.0 202.076508 13.0 216.060394 17.0 216.072205 20.0 217.071106 21.0 226.064804 104.0 227.0522 42.0 230.082596 21.0 230.102798 59.0 244.075394 999.0 244.100998 24.0 336.139587 29.0 380.133087 47.0 380.215302 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332561 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 451.9545 Da; putative annotation: N/A; putative formula: C17H13N2O3PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332561 SCANS=11022 67.017899 10.0 71.0131 19.0 85.0289 18.0 89.0243 14.0 93.034302 257.0 101.024101 10.0 111.0448 41.0 119.049797 189.0 137.0242 36.0 155.034805 29.0 163.039993 174.0 164.042404 11.0 173.045395 999.0 174.048492 65.0 175.043198 22.0 191.056198 127.0 337.093414 114.0 338.096802 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332562 PEPMASS=617.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 468.1478 Da; putative annotation: N/A; putative formula: C24H28N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332562 SCANS=11023 59.012699 376.0 60.382301 295.0 60.418201 257.0 69.885201 295.0 71.012703 645.0 75.9552 291.0 76.059097 303.0 79.482803 299.0 89.023399 810.0 101.023102 605.0 108.729202 267.0 110.252998 275.0 113.0233 999.0 128.034103 368.0 131.033798 728.0 149.044296 364.0 173.933395 355.0 191.055496 382.0 203.058105 289.0 245.067001 565.0 263.076691 921.0 294.493805 334.0 395.120514 610.0 443.837494 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332563 PEPMASS=653.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 474.16 Da; putative annotation: N/A; putative formula: C18H26N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332563 SCANS=11024 59.013 438.0 66.941902 112.0 71.013 473.0 73.028503 213.0 89.0233 979.0 97.028702 190.0 101.023399 999.0 108.595901 116.0 111.6633 121.0 113.023499 368.0 119.034103 296.0 131.034195 235.0 143.034698 190.0 149.044693 362.0 161.044601 659.0 173.104202 136.0 179.055893 466.0 191.054901 141.0 221.066406 307.0 222.028503 178.0 250.894302 131.0 339.09491 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332564 PEPMASS=450.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 281.0978 Da; putative annotation: N/A; putative formula: C7H15N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332564 SCANS=11025 57.033298 65.0 59.012501 190.0 63.0228 52.0 65.0019 431.0 66.005302 108.0 70.958 36.0 83.012398 158.0 84.0159 30.0 107.012398 230.0 108.0158 77.0 109.028198 34.0 123.043701 129.0 124.015198 44.0 124.046997 63.0 125.0233 211.0 126.026199 91.0 132.019699 27.0 133.027603 51.0 134.031601 29.0 150.031097 232.0 150.990005 27.0 151.002396 999.0 151.038101 205.0 152.0056 496.0 152.042297 118.0 153.014603 64.0 169.013397 52.0 175.038498 36.0 177.017502 45.0 178.022095 35.0 178.997803 114.0 180.0009 88.0 200.042007 31.0 210.121002 46.0 269.139587 111.0 270.143097 239.0 285.040497 225.0 286.043701 543.0 297.097687 43.0 298.100494 79.0 300.994598 84.0 301.998291 120.0 302.999512 184.0 303.0495 99.0 304.006012 53.0 304.053711 235.0 324.079315 32.0 450.056885 203.0 450.119904 163.0 450.206085 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332565 PEPMASS=244.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304854 Kainic acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:3408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332565 SCANS=11026 51.209999 216.0 51.994301 203.0 61.458199 202.0 67.537498 202.0 68.859299 215.0 69.558701 226.0 79.5709 264.0 80.662498 223.0 86.013901 274.0 86.445801 259.0 92.703598 268.0 99.573601 292.0 127.181198 273.0 158.468506 281.0 177.060699 253.0 216.602402 999.0 302.985413 498.0 304.123413 409.0 322.991913 440.0 342.99881 329.0 345.200012 266.0 479.05011 286.0 480.963593 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332566 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 78.032 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RM_GW-9591-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run779:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332566 SCANS=11027 71.013702 13.0 83.050102 74.0 101.024399 27.0 109.029503 30.0 111.045197 158.0 113.024498 22.0 121.029602 12.0 123.045197 258.0 137.024399 93.0 147.045197 172.0 155.035004 246.0 161.045502 114.0 163.061203 28.0 187.061203 86.0 273.098114 19.0 285.098114 59.0 307.103607 21.0 317.087891 64.0 423.129395 999.0 423.159393 12.0 423.180695 10.0 455.156006 78.0 469.135315 114.0 501.161499 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332567 PEPMASS=580.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 401.2772 Da; putative annotation: N/A; putative formula: C21H39NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332567 SCANS=11028 59.012901 999.0 63.503201 88.0 71.013 358.0 72.992302 123.0 73.028702 164.0 83.013298 138.0 85.0289 180.0 88.537804 99.0 89.024002 272.0 92.721603 113.0 101.024002 656.0 113.024696 242.0 127.077103 108.0 154.984207 120.0 161.045807 207.0 242.872803 107.0 245.603302 112.0 367.898193 115.0 375.273804 425.0 537.326782 721.0 576.349121 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332568 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:9819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332568 SCANS=11029 51.1866 416.0 57.926399 459.0 59.013302 715.0 60.121799 429.0 61.9879 544.0 71.013298 624.0 89.0243 972.0 91.095497 454.0 91.914001 999.0 101.0243 527.0 108.454803 532.0 111.688301 609.0 112.840698 475.0 113.024597 636.0 119.035202 589.0 181.175797 486.0 216.780106 514.0 238.5466 561.0 248.453003 504.0 339.277008 527.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332569 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 370.1629 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332569 SCANS=11030 59.012501 745.0 69.192596 999.0 71.012398 537.0 85.028503 126.0 89.023003 432.0 92.7658 122.0 96.777802 345.0 101.023003 392.0 113.0224 137.0 133.694504 116.0 135.727905 109.0 143.196106 107.0 149.0439 356.0 235.037201 107.0 237.867905 106.0 489.010986 118.0 502.661713 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332570 PEPMASS=347.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 154.0965 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:6901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332570 SCANS=11031 57.0331 42.0 59.012299 395.0 61.3437 37.0 61.9062 31.0 71.012199 136.0 72.991501 132.0 75.007103 182.0 77.480103 34.0 78.957397 735.0 79.9561 43.0 80.779602 35.0 85.028 320.0 87.007202 124.0 89.022697 83.0 92.9981 34.0 95.012497 73.0 96.967903 311.0 99.006699 50.0 99.917603 34.0 101.000298 90.0 101.022903 209.0 103.0019 80.0 106.733101 35.0 112.983803 72.0 113.022697 651.0 113.070198 32.0 124.005501 73.0 131.032806 65.0 133.013107 44.0 135.029602 69.0 141.015594 222.0 141.090393 34.0 150.978699 46.0 157.0112 38.0 167.480194 36.0 171.100906 371.0 175.023499 170.0 182.987 50.0 183.003403 92.0 183.025406 94.0 193.033005 62.0 202.104904 44.0 210.9991 149.0 219.103897 75.0 223.312897 47.0 264.990997 55.0 265.073212 70.0 265.103394 620.0 347.034088 272.0 347.132294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332571 PEPMASS=533.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 354.2046 Da; putative annotation: N/A; putative formula: C19H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096975_n:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332571 SCANS=11032 50.958099 57.0 57.033199 445.0 57.798 56.0 59.012402 999.0 71.012398 582.0 73.028 165.0 85.028099 294.0 89.023201 274.0 95.764999 68.0 99.007599 90.0 99.0438 756.0 101.023201 656.0 103.038101 83.0 110.871696 66.0 113.023102 303.0 123.044403 88.0 125.023598 165.0 132.224792 68.0 153.055206 433.0 161.044998 295.0 163.059998 80.0 167.034195 186.0 171.101898 88.0 176.8983 82.0 189.112 198.0 193.742401 83.0 195.065796 92.0 275.260315 89.0 311.079102 161.0 371.206696 177.0 389.221313 89.0 441.842407 84.0 533.171326 127.0 533.249878 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332572 PEPMASS=241.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 62.0084 Da; putative annotation: N/A; putative formula: H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332572 SCANS=11033 59.012299 34.0 62.987801 11.0 72.991699 453.0 107.048599 11.0 109.028198 10.0 123.0438 259.0 134.035294 18.0 135.043793 999.0 137.000595 12.0 137.095795 11.0 151.038895 26.0 161.0233 18.0 167.034302 13.0 179.017395 14.0 179.033905 763.0 197.044601 210.0 197.062698 11.0 197.117096 15.0 222.067703 11.0 223.023407 71.0 223.075897 27.0 240.043106 11.0 241.034302 45.0 241.0522 32.0 241.085907 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332573 PEPMASS=313.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332573 SCANS=11034 59.013599 145.0 61.336899 12.0 71.013702 125.0 72.992996 30.0 73.029297 42.0 75.008598 35.0 83.013702 41.0 84.021599 17.0 85.029297 999.0 87.008797 15.0 93.034599 34.0 95.013702 16.0 99.008698 16.0 101.0243 83.0 103.003601 25.0 106.042397 26.0 107.050201 391.0 108.021599 100.0 108.034798 11.0 109.029404 88.0 113.024399 68.0 121.029404 134.0 122.0373 11.0 123.045197 27.0 129.019302 109.0 147.029907 167.0 147.0448 11.0 147.894806 14.0 147.904602 18.0 147.912903 29.0 147.922699 29.0 147.9328 13.0 147.940903 16.0 151.039993 284.0 152.011703 44.0 153.019302 145.0 159.029907 19.0 161.045395 50.0 189.055893 14.0 191.019699 251.0 201.071198 13.0 202.078796 441.0 202.096603 36.0 202.1008 45.0 257.861206 12.0 267.108398 31.0 301.634399 11.0 313.056702 46.0 313.093201 108.0 313.129913 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332574 PEPMASS=529.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 309.08 Da; putative annotation: N/A; putative formula: C11H20NO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332574 SCANS=11035 57.034401 112.0 59.013599 568.0 68.272697 88.0 71.013802 290.0 72.993103 259.0 73.029404 234.0 75.008797 107.0 78.959 420.0 79.175301 81.0 79.957298 164.0 80.965302 191.0 81.0345 111.0 83.013802 163.0 85.029404 279.0 87.008797 426.0 89.0243 333.0 96.960098 999.0 96.969498 132.0 97.029198 145.0 98.956001 85.0 99.008698 134.0 99.394501 79.0 99.872002 89.0 100.040398 679.0 101.0243 361.0 103.135696 82.0 107.050102 92.0 109.029297 97.0 111.008797 117.0 111.045097 164.0 112.040398 156.0 113.0243 356.0 116.928497 188.0 119.034599 146.0 125.024399 183.0 127.040001 132.0 128.0354 89.0 161.060898 95.0 166.051102 129.0 202.071899 246.0 220.213699 160.0 220.224701 96.0 245.731705 82.0 245.972198 89.0 256.082001 128.0 304.130402 143.0 320.810913 83.0 358.635712 105.0 362.088013 90.0 490.089111 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332575 PEPMASS=692.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.2485 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_4:scan:7065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332575 SCANS=11036 237.222504 24.0 263.238098 30.0 347.332306 14.0 364.358704 22.0 365.343811 20.0 390.374512 90.0 406.36911 18.0 598.594299 12.0 614.588318 20.0 616.603271 45.0 617.608582 11.0 646.614075 999.0 647.617126 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332576 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332576 SCANS=11037 59.013302 391.0 63.567402 10.0 71.013199 373.0 73.029198 123.0 85.028801 52.0 87.008301 12.0 89.0243 966.0 89.028999 16.0 95.013397 15.0 99.0084 523.0 101.024498 327.0 113.024597 253.0 119.034798 48.0 125.000397 19.0 131.035294 307.0 143.035095 43.0 149.0448 999.0 161.046295 163.0 191.055695 332.0 205.542603 10.0 221.066803 45.0 233.066101 130.0 251.077698 20.0 291.7341 13.0 293.089996 146.0 311.099304 82.0 347.037811 12.0 347.074402 243.0 347.117615 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332577 PEPMASS=377.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bergaptol (delta mass: 176.0307 Da; putative annotation: N/A; putative formula: C10H5FO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332577 SCANS=11038 71.012199 65.0 71.012802 114.0 71.013397 151.0 71.013901 124.0 71.014503 75.0 75.007599 60.0 75.008202 93.0 75.008904 87.0 75.009499 54.0 85.027603 60.0 85.028297 123.0 85.029099 185.0 85.0298 171.0 85.030502 107.0 85.031303 49.0 99.008102 49.0 99.009102 55.0 113.0215 67.0 113.022697 140.0 113.023804 215.0 113.024902 206.0 113.0261 132.0 113.027199 63.0 117.0317 126.0 117.032898 258.0 117.034103 394.0 117.035301 382.0 117.036499 243.0 117.037697 113.0 145.027206 81.0 145.028793 126.0 145.030502 122.0 145.032104 77.0 163.037292 41.0 163.039307 66.0 163.041306 68.0 163.043198 46.0 173.021301 47.0 173.023407 71.0 173.025604 64.0 173.027802 38.0 201.009903 75.0 201.012604 300.0 201.015305 637.0 201.018005 995.0 201.020706 999.0 201.023407 649.0 201.026093 320.0 201.028793 100.0 201.031494 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332578 PEPMASS=663.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 368.1678 Da; putative annotation: N/A; putative formula: C13H24N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3313:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332578 SCANS=11039 83.059303 156.0 96.410797 113.0 125.096298 136.0 143.047607 112.0 179.058807 463.0 187.101303 999.0 189.093704 341.0 295.133911 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332579 PEPMASS=250.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.9388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332579 SCANS=11040 58.028301 111.0 59.012501 970.0 71.012398 280.0 72.9916 63.0 73.028099 93.0 74.023003 56.0 75.007301 141.0 79.955902 55.0 85.028 129.0 86.059799 73.0 87.0438 51.0 89.023102 242.0 92.9944 59.0 94.028297 57.0 95.012497 54.0 96.958702 739.0 96.9645 59.0 98.022697 49.0 101.023003 239.0 103.049896 56.0 113.022797 185.0 119.033798 999.0 119.048203 91.0 124.005699 54.0 128.034103 86.0 133.049393 80.0 138.969498 54.0 140.994904 53.0 145.050598 52.0 145.097305 181.0 154.946503 60.0 154.992203 75.0 158.044907 621.0 161.044205 125.0 163.060898 205.0 173.092194 87.0 177.076996 47.0 178.991806 82.0 180.066101 240.0 181.047607 135.0 185.060593 50.0 187.107101 61.0 198.990997 70.0 199.007507 61.0 214.914795 51.0 214.999893 46.0 216.989594 52.0 228.988693 64.0 241.050003 82.0 248.9729 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332580 PEPMASS=716.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 495.3325 Da; putative annotation: N/A; putative formula: C24H50NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_FemaleSerumSRM971:scan:5745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332580 SCANS=11041 69.0345 55.0 71.050102 76.0 121.029297 51.0 134.037201 21.0 147.008301 11.0 149.097305 50.0 177.092102 89.0 221.082001 999.0 255.233002 119.0 480.309814 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332581 PEPMASS=983.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 822.4297 Da; putative annotation: N/A; putative formula: C58H54N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332581 SCANS=11042 71.012901 699.0 72.992203 92.0 73.028503 201.0 83.640404 51.0 85.028702 206.0 87.007797 85.0 89.023499 525.0 99.007797 62.0 101.023598 830.0 105.018303 85.0 106.378403 54.0 111.007896 77.0 113.023598 499.0 113.033401 63.0 119.034302 421.0 122.452499 46.0 125.023804 118.0 129.0186 57.0 131.034195 87.0 143.033997 91.0 147.029404 412.0 149.0448 73.0 161.044907 290.0 179.055801 135.0 183.905899 50.0 207.194702 50.0 217.0793 145.0 221.067093 152.0 303.500488 107.0 303.517212 58.0 408.05249 50.0 467.301392 210.0 611.343384 103.0 629.354614 525.0 635.946472 59.0 667.084473 60.0 720.869202 58.0 775.415527 152.0 791.40863 389.0 893.122498 55.0 913.24469 57.0 937.467712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332582 PEPMASS=537.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 317.1119 Da; putative annotation: N/A; putative formula: C14H23NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332582 SCANS=11043 55.0173 61.0 58.0285 108.0 59.012299 487.0 70.364403 156.0 71.012299 69.0 72.991501 123.0 80.963898 84.0 83.012497 113.0 87.0075 99.0 89.023102 354.0 97.2995 120.0 100.039001 793.0 101.023102 553.0 103.660797 74.0 112.039101 143.0 119.033798 581.0 121.065399 70.0 125.023697 155.0 133.964005 63.0 139.039795 63.0 140.033707 82.0 142.049698 151.0 154.050598 92.0 156.048294 65.0 166.050003 352.0 184.059296 145.0 202.071503 999.0 243.002502 70.0 256.082794 932.0 288.109192 255.0 293.3013 71.0 459.163208 248.0 491.18869 822.0 493.140686 107.0 537.130005 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332583 PEPMASS=583.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 146.0943 Da; putative annotation: N/A; putative formula: C7H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332583 SCANS=11044 72.991699 12.0 75.007301 11.0 93.033302 21.0 98.023201 19.0 99.079803 19.0 101.023003 52.0 107.048897 101.0 111.055 16.0 112.026299 26.0 121.028099 15.0 127.049797 70.0 133.028397 33.0 140.021393 212.0 145.012894 107.0 145.085403 51.0 155.044998 768.0 156.031494 14.0 161.034393 64.0 169.039597 24.0 174.042206 14.0 175.096893 38.0 178.086105 11.0 192.065598 47.0 233.092804 17.0 245.092804 81.0 263.103912 18.0 275.115295 33.0 285.099213 10.0 301.093597 13.0 329.089691 43.0 407.135895 15.0 437.146515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332584 PEPMASS=467.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 286.0109 Da; putative annotation: N/A; putative formula: C8H17O3P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332584 SCANS=11045 58.005199 44.0 59.013199 277.0 69.033997 29.0 71.013397 417.0 72.992699 110.0 73.028999 137.0 85.029297 189.0 87.008499 95.0 89.0242 182.0 95.013802 52.0 96.960197 24.0 97.029297 34.0 101.024498 453.0 103.0401 135.0 107.013901 80.0 108.021797 436.0 109.029503 116.0 113.024399 38.0 115.0401 27.0 117.034599 31.0 119.035103 58.0 123.008904 203.0 125.024399 417.0 131.035004 106.0 139.003403 72.0 140.011902 33.0 143.034805 84.0 145.0298 106.0 145.0504 47.0 151.003494 71.0 152.011597 469.0 153.019699 71.0 161.024307 38.0 163.0401 30.0 163.061203 941.0 168.006607 33.0 169.014297 334.0 177.019196 28.0 189.019699 35.0 193.985596 44.0 205.071304 94.0 265.092987 187.0 307.103088 30.0 313.055908 23.0 315.072205 58.0 325.114899 149.0 423.093903 128.0 431.156189 335.0 467.082794 999.0 467.152191 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332585 PEPMASS=267.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332585 SCANS=11046 55.018398 100.0 59.013199 999.0 71.0131 604.0 73.028702 242.0 78.613197 58.0 80.360497 61.0 83.013199 74.0 85.028801 257.0 89.023598 314.0 99.007896 70.0 101.023598 561.0 105.055199 164.0 113.023697 269.0 119.033897 84.0 127.377403 56.0 128.166702 65.0 161.044403 340.0 173.539993 718.0 261.1474 65.0 267.107513 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332586 PEPMASS=368.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 221.0901 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332586 SCANS=11047 57.033401 55.0 57.0336 165.0 57.033798 359.0 57.034 569.0 57.034199 616.0 57.034401 414.0 57.034599 208.0 79.957001 51.0 79.957397 54.0 85.028198 50.0 85.028503 166.0 85.0289 374.0 85.029297 601.0 85.029701 658.0 85.029999 448.0 85.030403 232.0 85.0308 64.0 96.959396 55.0 96.9599 82.0 96.960403 77.0 101.0233 143.0 101.023804 254.0 101.0243 347.0 101.024803 286.0 101.025299 170.0 101.025703 63.0 103.038696 50.0 103.0392 131.0 103.039703 219.0 103.040199 263.0 103.040703 191.0 103.041199 105.0 129.016907 85.0 129.017593 287.0 129.018295 598.0 129.018997 933.0 129.019699 952.0 129.020401 620.0 129.021103 303.0 129.021805 80.0 147.027206 104.0 147.028 345.0 147.0289 671.0 147.029694 999.0 147.030502 934.0 147.031403 584.0 147.032196 259.0 147.033096 67.0 147.065994 64.0 147.066803 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332587 PEPMASS=489.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347584-02!5-chloro-2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332587 SCANS=11048 148.955505 25.0 175.075394 14.0 203.070206 15.0 211.052399 31.0 216.943604 19.0 237.032104 21.0 239.047699 610.0 284.931213 11.0 421.178802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332588 PEPMASS=241.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLANTOIN (delta mass: 83.9762 Da; putative annotation: N/A; putative formula: C3HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C5_105:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332588 SCANS=11049 59.0243 30.0 63.5149 16.0 71.0243 55.0 93.6092 22.0 96.959702 51.0 97.004097 999.0 97.010498 29.0 97.882599 20.0 114.030899 334.0 115.014702 28.0 116.972397 29.0 140.009705 34.0 157.036697 481.0 179.018402 36.0 199.027695 36.0 201.003693 27.0 212.0858 19.0 221.007095 124.0 241.216797 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332589 PEPMASS=1191.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 614.1437 Da; putative annotation: N/A; putative formula: C34H22N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332589 SCANS=11050 92.179001 36.0 117.033203 67.0 118.036201 11.0 125.023499 11.0 161.022903 14.0 167.024094 12.0 173.023804 42.0 175.002808 75.0 178.423706 10.0 269.044891 25.0 281.043915 30.0 282.053192 25.0 283.06189 53.0 293.045807 999.0 294.049194 164.0 295.055389 21.0 305.043304 26.0 311.055786 110.0 312.058411 21.0 323.056 13.0 333.038208 35.0 334.042999 20.0 341.065186 21.0 413.088593 214.0 414.091003 44.0 577.156677 597.0 577.22699 12.0 578.160828 161.0 579.162292 19.0 599.138977 17.0 1135.750977 15.0 1176.87561 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332590 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332590 SCANS=11051 51.001999 200.0 53.321602 208.0 57.033298 196.0 59.012501 905.0 71.012398 714.0 71.531601 307.0 71.654503 190.0 79.9561 742.0 80.963799 999.0 82.959503 221.0 85.028198 363.0 89.022903 329.0 103.919296 257.0 112.719101 238.0 113.023399 359.0 127.512299 213.0 281.033386 741.0 281.087799 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332591 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 113.9954 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:2067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332591 SCANS=11052 50.897598 74.0 59.012501 98.0 70.425003 216.0 79.9562 236.0 80.820396 63.0 80.963997 117.0 81.032898 70.0 87.0075 97.0 93.033302 90.0 94.028603 71.0 95.012497 374.0 96.780197 94.0 109.028503 90.0 109.064697 114.0 111.007004 88.0 111.325203 80.0 112.986801 116.0 119.926498 66.0 121.027901 132.0 122.023399 66.0 123.007301 680.0 131.111893 64.0 135.0439 93.0 135.080307 83.0 138.030502 125.0 153.016907 60.0 153.054398 121.0 162.573898 72.0 163.002304 70.0 166.997803 306.0 182.020996 575.0 197.044693 999.0 267.092194 77.0 311.04129 268.0 311.079315 330.0 311.114502 446.0 311.149597 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332592 PEPMASS=803.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)- (delta mass: 402.2105 Da; putative annotation: N/A; putative formula: C14H22N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8238:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332592 SCANS=11053 93.0718 24.0 137.059601 190.0 175.115097 25.0 189.123398 12.0 191.1436 89.0 201.125702 52.0 203.108307 34.0 219.097305 13.0 219.137604 228.0 235.132401 105.0 263.127808 999.0 264.131592 46.0 401.196411 221.0 402.196106 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332593 PEPMASS=843.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380764-01_C23H32O5_2,4-Dihydroxy-6-(hydroxymethyl)-3-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl)methyl]benzaldehyde (delta mass: 456.2065 Da; putative annotation: N/A; putative formula: C26H33O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332593 SCANS=11054 121.023598 15.0 135.041595 13.0 136.309097 11.0 147.594193 12.0 150.030701 24.0 151.039993 33.0 179.033203 210.0 180.043793 110.0 212.033798 21.0 290.987488 18.0 312.003601 15.0 387.218292 999.0 388.221893 47.0 399.010986 15.0 407.014404 21.0 434.965607 14.0 443.204895 15.0 451.030609 13.0 455.203796 59.0 466.97049 11.0 797.41748 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332594 PEPMASS=537.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 374.1566 Da; putative annotation: N/A; putative formula: C22H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332594 SCANS=11055 50.471802 63.0 53.831699 59.0 59.013901 999.0 68.995796 475.0 71.013901 555.0 71.992798 59.0 73.029503 137.0 74.124802 62.0 78.959099 196.0 85.029602 155.0 89.024399 445.0 91.459 231.0 96.969704 175.0 97.029503 73.0 101.024399 275.0 109.0289 90.0 110.976402 98.0 112.985703 240.0 113.024902 171.0 119.035202 212.0 121.102501 186.0 125.0243 107.0 163.061493 242.0 179.056198 190.0 183.102707 908.0 215.891098 82.0 225.113602 129.0 252.639694 82.0 325.114899 735.0 413.791992 110.0 434.880096 103.0 437.318115 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332595 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 398.2299 Da; putative annotation: N/A; putative formula: C21H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332595 SCANS=11056 51.137901 46.0 59.011002 61.0 59.013901 999.0 67.945396 54.0 68.995796 108.0 71.013901 883.0 73.029503 464.0 83.013802 127.0 85.029701 340.0 87.670799 51.0 89.024399 432.0 95.013 61.0 98.1493 62.0 99.008904 199.0 100.9338 61.0 101.024498 586.0 105.707001 53.0 112.985901 96.0 113.024498 341.0 119.035301 70.0 119.050003 105.0 120.1446 63.0 125.024902 77.0 125.044998 63.0 128.204895 58.0 131.035004 66.0 135.045395 97.0 143.394806 63.0 147.045502 61.0 149.046097 274.0 161.0457 545.0 181.087494 111.0 191.056107 129.0 231.1017 60.0 233.066193 97.0 238.090897 59.0 275.019501 65.0 399.239014 274.0 483.860901 67.0 513.270813 94.0 531.283386 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332596 PEPMASS=499.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 158.0575 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332596 SCANS=11057 71.011803 252.0 71.012398 358.0 71.012901 299.0 89.0215 376.0 89.022202 649.0 89.023003 837.0 89.023804 651.0 89.024597 382.0 101.021103 336.0 101.022102 622.0 101.023003 868.0 101.024002 729.0 101.024902 436.0 113.021698 256.0 113.022903 370.0 113.024002 315.0 119.031799 301.0 119.032997 484.0 119.034203 505.0 119.0355 328.0 139.036102 402.0 139.037598 668.0 139.0392 769.0 139.040695 541.0 139.042297 292.0 143.033005 285.0 143.034607 323.0 157.047104 265.0 157.048904 391.0 157.050797 351.0 161.0401 305.0 161.042007 621.0 161.044006 950.0 161.045898 916.0 161.047897 575.0 161.049805 259.0 179.0504 360.0 179.052704 687.0 179.054993 999.0 179.057205 892.0 179.059494 543.0 221.059906 252.0 221.063004 434.0 221.066101 554.0 221.069305 421.0 301.092499 306.0 463.137299 286.0 463.14679 332.0 499.164612 343.0 499.175201 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332597 PEPMASS=545.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 204.0633 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332597 SCANS=11058 89.0214 180.0 89.022202 310.0 89.023003 402.0 89.023804 311.0 89.024597 182.0 101.021004 158.0 101.021896 291.0 101.022903 410.0 101.023903 352.0 101.024803 214.0 113.022797 150.0 119.031799 150.0 119.032997 239.0 119.034203 253.0 119.0355 169.0 139.036194 176.0 139.037796 288.0 139.039307 327.0 139.040894 229.0 143.0345 156.0 157.048798 217.0 157.050705 209.0 161.039902 160.0 161.041901 323.0 161.043793 490.0 161.0457 471.0 161.047699 299.0 179.050201 244.0 179.052399 461.0 179.054703 663.0 179.057007 587.0 179.059296 360.0 179.061493 150.0 221.062805 215.0 221.065994 285.0 221.069107 227.0 263.075714 207.0 263.079712 201.0 337.110901 153.0 337.116791 158.0 463.136688 236.0 463.146088 297.0 463.155609 223.0 481.156097 171.0 499.143494 375.0 499.154114 699.0 499.164703 999.0 499.175293 877.0 499.185791 535.0 499.196411 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332598 PEPMASS=385.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 190.066 Da; putative annotation: N/A; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A9_Peach_Peach1:scan:40 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332598 SCANS=11059 57.033501 15.0 57.4645 11.0 59.013199 52.0 61.009602 25.0 71.013199 119.0 75.008499 114.0 82.788101 10.0 85.029099 95.0 87.0084 66.0 89.023499 27.0 97.029602 22.0 99.008499 71.0 113.024803 20.0 115.020203 25.0 129.018997 148.0 129.036804 12.0 131.082306 12.0 177.041 17.0 189.058594 126.0 195.0504 291.0 207.068893 200.0 217.360703 12.0 245.752808 13.0 295.061493 51.0 332.10379 13.0 384.113586 16.0 385.115295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332599 PEPMASS=496.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 335.1944 Da; putative annotation: N/A; putative formula: C15H29NO7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332599 SCANS=11060 57.034 51.0 59.013199 361.0 61.6777 45.0 61.741699 44.0 70.438202 56.0 71.013298 717.0 71.815697 46.0 72.998802 50.0 73.029198 288.0 83.013496 109.0 85.029099 343.0 88.189796 54.0 89.0242 208.0 91.921898 76.0 92.079498 54.0 95.013802 94.0 97.029404 67.0 99.008698 118.0 101.0243 999.0 113.024498 402.0 119.034599 77.0 119.475998 46.0 161.045898 325.0 291.18219 351.0 312.399994 61.0 364.676697 61.0 453.234314 512.0 483.48819 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332600 PEPMASS=481.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:8235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332600 SCANS=11061 52.008099 40.0 57.033901 50.0 73.4851 45.0 92.865601 43.0 97.197098 50.0 104.6576 46.0 109.029404 106.0 117.625 46.0 121.029602 202.0 122.705299 46.0 125.024399 178.0 158.973907 48.0 165.055603 999.0 166.059006 91.0 169.014008 314.0 173.730698 55.0 179.071198 467.0 180.074707 75.0 193.018402 51.0 201.053406 108.0 205.087601 56.0 209.009293 55.0 225.113297 172.0 253.172806 50.0 275.020386 61.0 300.998596 168.0 309.860596 51.0 319.9198 49.0 345.134094 762.0 346.137787 164.0 367.118286 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332601 PEPMASS=950.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 789.5893 Da; putative annotation: N/A; putative formula: C43H84NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:7200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332601 SCANS=11062 66.5923 616.0 66.594101 144.0 69.6455 33.0 70.865501 34.0 71.012802 754.0 73.028397 163.0 78.410698 31.0 83.012802 51.0 85.028397 139.0 89.023399 999.0 92.926903 40.0 94.924103 68.0 95.012901 53.0 96.920998 41.0 97.028603 60.0 101.023499 958.0 113.023598 602.0 115.396103 34.0 119.034103 799.0 126.308899 36.0 135.318695 32.0 143.034195 205.0 144.812897 35.0 149.044907 51.0 155.434998 33.0 156.593307 38.0 161.0448 178.0 165.993698 38.0 179.055603 296.0 186.267197 35.0 188.468399 35.0 205.387604 35.0 221.066299 53.0 230.981705 35.0 255.233597 71.0 271.610809 35.0 280.264587 43.0 357.477692 35.0 378.991486 37.0 530.656189 38.0 573.352722 40.0 750.597778 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332602 PEPMASS=742.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 401.1093 Da; putative annotation: N/A; putative formula: C17H19N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:14245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332602 SCANS=11063 55.2453 355.0 59.014301 410.0 75.577698 320.0 89.024597 786.0 101.024696 784.0 119.0345 631.0 125.026199 431.0 139.049301 341.0 179.055099 513.0 221.068497 737.0 323.0979 835.0 342.922302 328.0 346.425293 326.0 383.119812 688.0 503.162201 452.0 545.173401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332603 PEPMASS=329.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:11:scan:3246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332603 SCANS=11064 71.014099 57.0 83.050697 66.0 127.076897 29.0 145.050201 18.0 151.0755 17.0 192.114594 53.0 201.148407 36.0 207.138306 54.0 218.093903 21.0 220.146103 369.0 221.154007 834.0 235.133194 49.0 236.105103 999.0 237.113098 10.0 293.1763 647.0 329.172394 35.0 329.197601 38.0 329.231415 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332604 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DOPAMINE (delta mass: 81.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S013:scan:8230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332604 SCANS=11065 122.032402 336.0 148.035706 493.0 152.071594 999.0 162.031006 258.0 227.998505 910.0 231.988098 154.0 232.028397 307.0 233.011398 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332605 PEPMASS=631.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 452.2434 Da; putative annotation: N/A; putative formula: C26H36N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332605 SCANS=11066 53.239799 22.0 53.436401 23.0 54.9454 25.0 59.012402 163.0 70.030296 24.0 71.012497 274.0 73.028198 50.0 80.963699 39.0 85.028198 60.0 89.023201 581.0 92.660301 46.0 101.016899 55.0 101.023201 999.0 113.0233 377.0 119.033798 424.0 131.033707 31.0 143.033997 179.0 149.044296 39.0 161.044907 169.0 165.054199 199.0 179.055603 231.0 195.065796 151.0 201.469193 30.0 223.099396 90.0 345.210999 39.0 381.229004 31.0 387.145508 35.0 395.217896 32.0 405.228912 124.0 423.240204 585.0 467.228485 187.0 585.295715 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332606 PEPMASS=751.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 572.3201 Da; putative annotation: N/A; putative formula: C32H49N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:12690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332606 SCANS=11067 50.234901 137.0 53.298401 104.0 58.049599 137.0 59.013199 859.0 63.503399 136.0 63.5728 127.0 65.867104 120.0 67.373703 133.0 71.013298 462.0 71.930199 159.0 80.6549 128.0 87.008301 130.0 89.0243 888.0 91.912903 166.0 97.029297 201.0 101.0243 999.0 113.0243 339.0 113.449699 125.0 121.274399 134.0 124.311798 136.0 124.841797 134.0 125.024399 381.0 127.752197 165.0 143.035004 188.0 155.573898 152.0 161.045395 277.0 164.043304 134.0 185.140701 133.0 192.365799 154.0 221.742905 136.0 224.036804 150.0 235.081696 192.0 275.201385 967.0 287.770905 163.0 307.227997 390.0 347.666107 147.0 350.080414 152.0 397.135315 532.0 415.145508 284.0 503.245911 151.0 518.586426 166.0 560.906189 168.0 562.476624 159.0 664.503113 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332607 PEPMASS=621.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 442.346 Da; putative annotation: N/A; putative formula: C30H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:3397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332607 SCANS=11068 59.013302 923.0 61.987499 221.0 66.484596 78.0 71.013199 722.0 74.5569 84.0 78.958504 124.0 82.316299 80.0 89.0243 999.0 91.924797 93.0 101.024399 185.0 112.985901 194.0 113.024597 111.0 119.034897 145.0 120.695396 92.0 125.097198 197.0 132.801407 92.0 143.106598 99.0 145.334198 94.0 179.055496 337.0 187.098099 157.0 194.647598 84.0 201.112701 170.0 220.289597 97.0 538.517273 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332608 PEPMASS=777.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 598.2828 Da; putative annotation: N/A; putative formula: C24H50N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B12_312:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332608 SCANS=11069 59.012901 999.0 64.836502 169.0 71.013199 726.0 80.517502 196.0 85.029099 259.0 89.024002 488.0 91.891197 345.0 93.268402 210.0 101.024101 387.0 113.024696 381.0 117.9673 177.0 119.034698 298.0 123.331802 200.0 140.668594 232.0 143.693405 203.0 146.563202 227.0 162.050003 214.0 175.460693 227.0 179.055893 283.0 436.549194 233.0 615.28302 393.0 723.736084 224.0 777.333679 862.0 777.554626 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332609 PEPMASS=933.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mitoxantrone (delta mass: 490.2063 Da; putative annotation: N/A; putative formula: C23H30N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MXT:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332609 SCANS=11070 66.001999 45.0 86.4105 44.0 106.007103 48.0 119.570396 43.0 295.071289 59.0 298.290588 49.0 303.155212 186.0 342.11969 147.0 346.406708 57.0 352.129913 152.0 364.13031 84.0 370.140289 463.0 383.148712 746.0 390.295807 49.0 443.193787 999.0 443.564911 50.0 458.595795 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332610 PEPMASS=581.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 432.1051 Da; putative annotation: N/A; putative formula: C16H33O3PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332610 SCANS=11071 54.303101 42.0 59.013699 159.0 71.014 650.0 73.029701 339.0 85.029404 418.0 89.024597 323.0 92.928101 96.0 94.9254 95.0 97.420097 41.0 101.024696 601.0 113.024696 536.0 131.035202 999.0 149.046204 243.0 160.181198 41.0 172.010193 47.0 172.557999 44.0 191.057098 234.0 205.490601 41.0 212.008499 50.0 245.067902 112.0 263.077209 329.0 281.089203 186.0 299.098999 54.0 323.098999 54.0 335.100708 101.0 353.106201 79.0 395.120911 823.0 413.131805 106.0 467.141998 532.0 485.151306 104.0 536.265625 51.0 581.150024 990.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332611 PEPMASS=180.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 11.8899 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_D6_408:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332611 SCANS=11072 59.013 14.0 67.284302 11.0 72.437302 14.0 77.039299 23.0 78.965103 18.0 90.653999 12.0 93.034203 92.0 95.049797 244.0 96.957901 29.0 96.975899 27.0 98.971497 77.0 100.872398 12.0 105.034203 25.0 115.467003 11.0 121.029602 23.0 122.969299 179.0 123.037598 11.0 123.044998 999.0 133.019104 30.0 133.029404 707.0 144.872101 14.0 146.868698 33.0 147.072495 12.0 150.477295 12.0 151.030197 14.0 151.039902 749.0 151.052597 20.0 160.934204 407.0 162.469498 11.0 163.2453 13.0 171.000793 12.0 177.372803 13.0 180.8591 225.0 180.940201 115.0 181.050507 170.0 181.065903 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332612 PEPMASS=433.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 256.2401 Da; putative annotation: N/A; putative formula: C16H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:13423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332612 SCANS=11073 57.033798 37.0 58.4552 35.0 59.0131 117.0 59.2108 34.0 68.324799 31.0 70.077003 35.0 70.8228 29.0 71.013199 147.0 75.008102 633.0 75.010002 34.0 84.990402 59.0 85.0289 174.0 87.008301 183.0 87.146599 31.0 91.914101 41.0 93.034302 154.0 99.008598 168.0 105.574501 42.0 111.045197 78.0 129.019302 328.0 137.024307 321.0 140.044296 39.0 155.034897 225.0 159.029694 79.0 175.115906 45.0 177.040298 999.0 177.047195 62.0 178.043503 66.0 182.269608 37.0 202.116196 33.0 205.977203 39.0 217.051407 37.0 220.318497 40.0 255.232895 858.0 256.236908 167.0 269.249115 62.0 279.234009 51.0 332.620789 43.0 380.603302 42.0 432.320709 70.0 433.280792 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332613 PEPMASS=615.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 434.2665 Da; putative annotation: N/A; putative formula: C25H38O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332613 SCANS=11074 83.013802 39.0 93.0345 80.0 119.050301 11.0 124.016602 24.0 135.045197 14.0 139.040207 22.0 152.011597 74.0 153.128494 33.0 165.019394 39.0 166.027206 245.0 178.027206 25.0 181.050598 999.0 181.059204 12.0 181.065094 13.0 189.055801 12.0 193.050598 149.0 202.078796 50.0 254.058502 22.0 269.082001 17.0 287.092499 818.0 287.107208 13.0 327.217804 214.0 451.140411 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332614 PEPMASS=225.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 63.1286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332614 SCANS=11075 57.028099 30.0 59.0117 89.0 61.984798 248.0 65.037697 30.0 77.038101 30.0 79.955399 59.0 81.029602 30.0 82.955002 59.0 89.008598 30.0 91.050201 30.0 92.0439 30.0 92.998299 59.0 94.972504 30.0 96.960503 59.0 98.984497 30.0 105.016296 59.0 107.0495 59.0 108.040604 89.0 109.0289 30.0 117.015099 30.0 118.0298 30.0 118.984497 30.0 120.036903 174.0 121.021301 30.0 122.0299 30.0 123.000603 30.0 129.050705 59.0 131.031494 30.0 132.042206 89.0 134.058807 118.0 135.041794 59.0 135.980896 30.0 137.021896 59.0 139.028 30.0 144.047104 59.0 147.0345 30.0 153.078705 30.0 154.026093 30.0 160.029404 159.0 161.556702 30.0 162.048294 999.0 162.996094 30.0 165.017303 30.0 179.066498 30.0 180.049606 59.0 195.027802 59.0 208.969894 59.0 224.036499 30.0 225.047302 59.0 225.180206 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332615 PEPMASS=485.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octyl gallate (delta mass: 203.962 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332615 SCANS=11076 62.8596 79.0 65.18 74.0 69.527496 91.0 75.273003 78.0 111.008797 165.0 117.380997 88.0 123.009102 122.0 125.0243 999.0 127.003502 125.0 136.9879 97.0 139.003693 248.0 140.011597 381.0 148.336899 84.0 165.004395 135.0 168.006393 330.0 169.014404 654.0 201.942505 100.0 280.131195 192.0 281.139191 526.0 297.233887 85.0 298.429688 91.0 321.118896 237.0 350.020508 79.0 375.019592 95.0 415.506714 89.0 454.325714 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332616 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 132.0787 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:3468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332616 SCANS=11077 50.358898 51.0 51.2686 43.0 55.733501 53.0 59.012798 140.0 62.698399 48.0 71.012802 98.0 71.842102 49.0 75.007698 105.0 85.028297 71.0 85.682503 42.0 92.8423 46.0 96.959 186.0 99.007698 182.0 104.739197 43.0 111.164398 42.0 115.718498 58.0 120.359398 45.0 129.018204 327.0 131.070297 787.0 133.432098 50.0 146.081299 214.0 157.178207 46.0 159.029007 95.0 170.922806 46.0 173.6185 47.0 177.039597 666.0 188.984604 48.0 195.049896 103.0 210.912598 112.0 217.119202 54.0 222.785294 55.0 234.106094 46.0 263.088013 51.0 303.500305 64.0 309.118286 999.0 309.206512 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332617 PEPMASS=258.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0086_3:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332617 SCANS=11078 59.0126 11.0 61.987099 58.0 130.065002 86.0 174.055206 999.0 175.058701 61.0 195.174896 24.0 211.206299 12.0 212.011505 50.0 213.488907 15.0 213.498993 18.0 257.139313 20.0 257.175812 45.0 257.19519 14.0 257.2117 16.0 258.018005 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332618 PEPMASS=435.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 262.0456 Da; putative annotation: N/A; putative formula: C17H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332618 SCANS=11079 50.692402 21.0 54.510399 22.0 55.878502 24.0 59.012402 105.0 61.987 34.0 65.564796 22.0 69.415001 21.0 71.0121 64.0 72.991699 62.0 81.184502 25.0 85.027901 82.0 86.478897 27.0 89.267998 25.0 93.033203 167.0 111.044197 62.0 113.023003 78.0 120.041199 32.0 134.036102 172.0 137.022797 49.0 138.935593 26.0 155.033096 37.0 173.029495 53.0 173.044601 999.0 177.468506 29.0 193.035004 30.0 193.050201 143.0 206.221497 28.0 259.06131 61.0 259.09729 45.0 367.104309 72.0 418.519104 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332619 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 156.0787 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332619 SCANS=11080 57.033501 24.0 59.012798 79.0 69.033401 14.0 71.012901 42.0 72.991898 52.0 73.028503 78.0 75.007797 37.0 83.049202 27.0 85.023697 16.0 85.028503 999.0 87.007698 498.0 87.044197 35.0 89.023399 15.0 95.049599 19.0 97.028603 22.0 99.043999 30.0 101.023201 99.0 103.039001 166.0 107.049301 38.0 109.029198 15.0 109.064697 21.0 111.044197 40.0 113.023598 27.0 113.059998 29.0 115.039101 22.0 121.064903 21.0 123.044197 24.0 123.080299 15.0 125.059898 25.0 127.039101 18.0 129.018494 21.0 137.059998 14.0 139.075806 23.0 141.055099 14.0 147.018906 18.0 147.029007 909.0 151.076004 14.0 153.091003 14.0 155.070694 72.0 165.054703 16.0 165.090897 15.0 167.070206 18.0 181.086899 14.0 211.097504 15.0 219.764404 56.0 259.111511 17.0 285.09729 43.0 285.133911 27.0 303.108398 255.0 303.144989 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332620 PEPMASS=484.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332620 SCANS=11081 58.004601 20.0 59.009499 13.0 59.012501 420.0 71.012398 562.0 72.991501 34.0 73.028099 100.0 75.0075 12.0 78.957497 15.0 83.012299 39.0 85.028099 138.0 87.0075 119.0 89.023003 961.0 94.979202 29.0 95.012299 35.0 96.958603 23.0 96.968102 17.0 97.027901 17.0 99.007599 50.0 101.023003 584.0 101.028503 12.0 101.0298 20.0 113.023102 472.0 113.031097 16.0 116.049202 413.0 116.057503 15.0 119.025101 15.0 119.033699 323.0 125.022797 13.0 129.018295 16.0 131.033707 232.0 135.043793 19.0 137.0233 13.0 143.033798 78.0 147.315399 15.0 149.044296 28.0 159.029099 45.0 160.039307 999.0 161.023102 25.0 161.044403 402.0 161.058304 12.0 179.055206 295.0 202.050095 147.0 205.033493 12.0 221.065903 373.0 262.071686 80.0 263.077087 38.0 304.081909 93.0 322.092896 32.0 364.103912 75.0 387.166901 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332621 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0992 Da; putative annotation: N/A; putative formula: C7H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:1784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332621 SCANS=11082 55.018101 11.0 57.033699 13.0 58.005299 28.0 59.010399 14.0 59.013199 214.0 71.013397 495.0 72.9925 37.0 73.028999 96.0 83.013702 40.0 85.024696 10.0 85.029198 120.0 87.008499 29.0 89.0242 557.0 95.013702 21.0 96.9599 18.0 97.029198 16.0 99.008598 41.0 101.024498 596.0 113.024498 301.0 119.035004 319.0 125.0243 14.0 129.018997 12.0 131.034805 31.0 143.034805 77.0 147.102798 140.0 149.044998 20.0 159.0298 64.0 161.0457 567.0 179.056396 63.0 309.154999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332622 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332622 SCANS=11083 56.726601 66.0 57.033798 281.0 58.005299 118.0 59.0131 303.0 60.027599 68.0 61.750702 64.0 61.7817 59.0 62.585999 67.0 69.555199 64.0 70.707603 64.0 71.013298 412.0 72.992798 70.0 74.372299 68.0 74.437798 73.0 79.7052 78.0 83.013496 90.0 85.029198 410.0 87.0084 999.0 89.024101 173.0 99.008598 311.0 107.661201 80.0 111.008904 167.0 115.039703 131.0 119.640198 90.0 129.019196 975.0 141.018997 97.0 159.029999 275.0 191.056305 255.0 209.066895 657.0 209.099304 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332623 PEPMASS=261.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of d-Dethiobiotin CollisionEnergy:102040 (delta mass: 48.0035 Da; putative annotation: N/A; putative formula: C4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332623 SCANS=11084 85.458504 24.0 148.039703 36.0 148.041397 76.0 148.043198 117.0 148.044907 109.0 148.0466 65.0 148.048294 25.0 155.113007 27.0 155.114899 98.0 155.116699 184.0 155.1185 264.0 155.120407 230.0 155.122192 140.0 155.123993 55.0 169.128799 24.0 169.130905 77.0 169.132996 132.0 169.135101 164.0 169.137207 122.0 169.139297 69.0 170.115601 23.0 170.117706 28.0 170.119797 25.0 190.668396 26.0 190.670898 24.0 213.115601 62.0 213.118607 191.0 213.121506 342.0 213.124496 467.0 213.127396 387.0 213.130402 231.0 213.133301 87.0 213.136307 21.0 217.133896 36.0 217.136993 44.0 217.139999 37.0 217.143097 21.0 218.444595 24.0 231.377197 26.0 231.380493 30.0 231.383804 24.0 261.113403 75.0 261.117401 282.0 261.121399 611.0 261.125397 965.0 261.129395 999.0 261.133392 656.0 261.13739 325.0 261.141388 89.0 261.145386 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332624 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332624 SCANS=11085 59.013302 160.0 71.013397 196.0 73.029099 45.0 83.013702 17.0 85.029198 69.0 87.008499 12.0 89.0242 50.0 99.008797 38.0 101.024399 192.0 113.024498 103.0 119.034897 14.0 125.024498 15.0 131.034897 159.0 143.035095 17.0 149.045502 20.0 159.029602 31.0 161.045593 215.0 331.1763 696.0 463.218506 999.0 523.23938 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332625 PEPMASS=637.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 458.337 Da; putative annotation: N/A; putative formula: C25H42N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096850_n:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332625 SCANS=11086 51.3992 19.0 59.009701 30.0 59.012402 497.0 71.012299 348.0 74.435501 22.0 78.957497 28.0 80.969398 22.0 83.048798 35.0 85.027802 48.0 89.023003 445.0 101.023102 233.0 109.064697 84.0 112.984398 306.0 113.022903 208.0 117.0149 25.0 119.033699 143.0 122.9207 28.0 125.0961 51.0 143.033997 35.0 152.994705 40.0 161.045303 35.0 179.055405 76.0 190.6064 25.0 297.244598 71.0 365.233185 89.0 372.880493 27.0 385.349213 138.0 411.325989 44.0 413.348389 27.0 457.332703 999.0 569.22998 25.0 637.423828 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332626 PEPMASS=609.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 266.1188 Da; putative annotation: N/A; putative formula: C11H22O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332626 SCANS=11087 59.012402 864.0 71.012497 455.0 73.028 233.0 85.028 202.0 87.007301 368.0 89.023003 999.0 95.049004 79.0 97.028099 95.0 99.0075 303.0 101.023102 519.0 103.038803 155.0 113.023102 319.0 115.038597 124.0 119.033798 107.0 125.022903 273.0 127.038498 65.0 129.381805 58.0 131.033905 294.0 137.023499 88.0 143.033798 203.0 145.049698 72.0 147.043594 63.0 149.044601 166.0 151.111496 223.0 163.060196 439.0 165.055405 255.0 166.062607 93.0 177.127197 258.0 179.070602 113.0 179.106995 80.0 181.086197 121.0 189.099701 77.0 191.055801 159.0 195.102005 195.0 205.071106 207.0 221.118301 162.0 223.020096 66.0 223.060303 88.0 223.145004 240.0 239.128296 404.0 253.883194 59.0 265.090515 58.0 269.016998 95.0 283.119995 221.0 289.070587 97.0 293.087585 192.0 302.619812 67.0 425.131805 143.0 494.123901 59.0 521.223022 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332627 PEPMASS=303.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 134.0372 Da; putative annotation: RESORCINOL MONOACETATE; putative formula: C8H6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332627 SCANS=11088 55.0079 67.0 60.373699 59.0 65.976196 64.0 74.903 56.0 91.905899 61.0 109.029503 345.0 112.591003 63.0 123.0448 446.0 133.028503 97.0 134.604706 59.0 150.031601 244.0 151.039703 999.0 172.144897 60.0 173.459793 236.0 206.335999 64.0 231.481201 59.0 234.098007 70.0 236.273697 69.0 255.065399 188.0 273.076599 102.0 290.901611 80.0 303.087189 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332628 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 262.1415 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332628 SCANS=11089 51.814999 48.0 53.154999 75.0 56.747101 59.0 59.013901 755.0 61.8256 66.0 61.909698 65.0 68.995598 117.0 71.014 542.0 73.029503 250.0 77.750603 65.0 80.932297 67.0 83.014 157.0 85.029503 280.0 85.724998 62.0 89.024902 79.0 91.462196 393.0 101.024597 442.0 108.022102 102.0 113.024597 188.0 161.045807 229.0 181.830002 74.0 185.583893 94.0 212.290298 83.0 230.742493 80.0 263.149811 999.0 395.192291 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332629 PEPMASS=827.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2111 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332629 SCANS=11090 55.834999 64.0 59.012199 259.0 61.3041 69.0 68.841904 70.0 68.881599 68.0 71.012199 242.0 73.028198 115.0 87.007401 108.0 89.023102 415.0 94.772797 64.0 96.958702 999.0 101.023201 361.0 113.0233 246.0 119.033203 112.0 133.012695 130.0 139.416199 70.0 140.220993 71.0 161.044601 228.0 179.055298 401.0 219.951401 80.0 220.889893 78.0 229.2211 74.0 283.630096 78.0 287.747589 75.0 383.119995 204.0 399.897095 77.0 754.323792 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332630 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0268 Da; putative annotation: CITRAMALATE; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_007:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332630 SCANS=11091 57.033901 106.0 59.013302 107.0 71.012901 49.0 73.028801 69.0 80.206001 45.0 85.028503 61.0 87.007698 999.0 99.0784 52.0 109.379402 48.0 113.024002 69.0 129.018494 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332631 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.2093 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24c:scan:7490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332631 SCANS=11092 52.304901 45.0 54.608898 50.0 58.004299 51.0 59.012299 407.0 71.0121 780.0 72.991402 63.0 73.027901 160.0 83.012001 106.0 85.027901 286.0 87.007004 93.0 87.044098 49.0 89.022598 386.0 92.108704 64.0 92.186401 65.0 92.191803 225.0 95.012299 76.0 96.958397 614.0 98.954399 183.0 99.007103 139.0 101.022697 823.0 101.028801 78.0 113.022797 470.0 115.9189 338.0 116.927002 999.0 119.033401 199.0 141.633102 78.0 143.033493 88.0 152.993805 107.0 159.028305 117.0 161.0439 669.0 177.038696 157.0 179.054901 86.0 243.6091 65.0 271.025513 124.0 277.215302 74.0 295.22821 445.0 300.026703 562.0 301.034698 311.0 417.250092 731.0 450.705597 77.0 463.088409 141.0 463.204315 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332632 PEPMASS=820.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 155.0591 Da; putative annotation: (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid; putative formula: C7H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332632 SCANS=11093 71.014099 127.0 76.408897 21.0 85.030098 202.0 89.024803 143.0 93.366898 21.0 95.014801 175.0 101.025597 28.0 104.579803 19.0 110.870399 20.0 111.0467 33.0 112.042099 19.0 113.025703 999.0 128.072296 635.0 143.0345 45.0 161.044495 289.0 172.059998 724.0 179.054001 249.0 485.152802 87.0 764.498779 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332633 PEPMASS=481.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 302.1385 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096961_n:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332633 SCANS=11094 52.972401 118.0 57.0331 224.0 59.012402 999.0 71.012299 222.0 73.027901 487.0 75.416298 120.0 87.414299 160.0 89.022797 155.0 91.107498 139.0 99.0438 171.0 101.022797 443.0 113.023598 161.0 161.0439 208.0 337.151215 944.0 345.134491 228.0 379.161896 638.0 389.230713 172.0 431.807587 153.0 450.959686 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332634 PEPMASS=405.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 226.1222 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332634 SCANS=11095 59.014099 905.0 71.014198 313.0 85.031097 53.0 89.024803 506.0 101.024902 388.0 113.025398 231.0 119.035698 250.0 146.940201 41.0 163.041504 60.0 163.113403 62.0 181.124496 585.0 199.134995 62.0 207.101593 37.0 219.324799 40.0 225.1138 444.0 243.124405 280.0 249.1147 72.0 267.123291 46.0 361.087891 51.0 361.193207 93.0 387.171112 159.0 405.180206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332635 PEPMASS=875.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- (delta mass: 438.1681 Da; putative annotation: 11-Ketofluprostenol; putative formula: C23H25F3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332635 SCANS=11096 103.019897 21.0 121.0298 115.0 147.007507 40.0 159.080795 21.0 165.018906 173.0 173.0616 11.0 177.126999 11.0 190.998001 86.0 227.141602 17.0 245.155304 55.0 271.134186 208.0 272.140411 12.0 289.143005 18.0 305.0802 16.0 306.088196 19.0 307.1008 19.0 347.164703 16.0 350.077698 35.0 375.161194 172.0 376.165802 25.0 393.171997 23.0 419.1521 155.0 420.151611 16.0 437.162201 999.0 438.164001 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332636 PEPMASS=1559.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-acetyl-6-deoxy-.alpha.-L-mannopyranoside (delta mass: 1040.2486 Da; putative annotation: N/A; putative formula: C36H57N4O25PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3001:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332636 SCANS=11097 284.037201 14.0 287.022003 24.0 315.015411 603.0 316.022308 252.0 317.031799 13.0 330.041687 89.0 331.044708 152.0 332.051605 16.0 358.034485 12.0 519.116516 999.0 520.117981 202.0 521.116821 29.0 739.188293 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332637 PEPMASS=1123.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381268-01!6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 562.1639 Da; putative annotation: N/A; putative formula: C24H35O11PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_RG9_01_3191:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332637 SCANS=11098 85.0298 16.0 269.044312 30.0 282.055389 15.0 293.0448 226.0 294.05069 20.0 311.055786 40.0 314.056885 12.0 323.05661 33.0 341.070312 39.0 353.065613 36.0 397.092987 221.0 398.093811 16.0 457.113495 19.0 561.161072 999.0 562.16272 208.0 563.167297 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332638 PEPMASS=453.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 304.1339 Da; putative annotation: N/A; putative formula: C16H21N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24e:scan:6126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332638 SCANS=11099 50.354599 27.0 58.004299 22.0 59.012199 211.0 71.0121 342.0 72.991402 20.0 73.027603 26.0 85.027603 47.0 87.007103 23.0 89.016998 18.0 89.022697 637.0 89.028603 12.0 92.190102 14.0 96.958397 999.0 98.954201 38.0 101.022697 250.0 111.007004 18.0 113.022697 69.0 119.033699 36.0 125.022697 22.0 131.033401 249.0 141.090393 132.0 149.044098 313.0 171.101501 26.0 173.008102 14.0 191.017899 10.0 191.054703 124.0 373.149506 10.0 453.180298 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332639 PEPMASS=707.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 558.1806 Da; putative annotation: N/A; putative formula: C43H26O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332639 SCANS=11100 53.531898 365.0 59.012798 522.0 59.285599 329.0 71.012901 459.0 78.373497 317.0 89.023697 999.0 96.514297 380.0 101.023499 923.0 103.986801 416.0 113.023499 978.0 131.033997 932.0 150.969406 329.0 179.055099 603.0 208.196503 414.0 221.067398 618.0 263.075195 434.0 395.118011 999.0 595.621704 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332640 PEPMASS=545.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.251 Da; putative annotation: N/A; putative formula: C22H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332640 SCANS=11101 51.482201 51.0 51.697201 46.0 53.643799 42.0 53.8745 55.0 57.602798 43.0 59.013199 397.0 70.036201 47.0 70.240601 49.0 71.013199 278.0 83.049599 60.0 85.029099 62.0 89.024002 999.0 91.914101 61.0 101.0242 369.0 110.136597 56.0 113.024399 244.0 119.034897 237.0 125.024399 126.0 131.034805 417.0 137.493805 53.0 143.035095 103.0 149.045197 325.0 169.014297 78.0 170.479599 54.0 179.056198 134.0 181.029999 56.0 191.056107 137.0 205.123306 138.0 233.0457 64.0 262.568604 53.0 264.515991 55.0 300.027893 162.0 300.869598 55.0 310.711914 60.0 315.160889 280.0 316.164307 79.0 337.141693 114.0 349.104492 57.0 369.772614 65.0 411.202698 64.0 450.814514 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332641 PEPMASS=249.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 103.0255 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332641 SCANS=11102 41.999599 128.0 116.050697 426.0 118.063698 107.0 128.050095 168.0 144.043594 999.0 146.066299 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332642 PEPMASS=589.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 410.2885 Da; putative annotation: N/A; putative formula: C21H38N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:7545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332642 SCANS=11103 59.012699 471.0 60.134899 25.0 61.501202 31.0 62.133099 29.0 68.810997 27.0 71.012802 296.0 73.028397 47.0 75.7285 28.0 85.028198 103.0 89.023399 747.0 101.023201 79.0 113.023399 312.0 128.034195 34.0 130.086395 82.0 131.033798 178.0 149.0448 194.0 149.057205 45.0 149.9729 32.0 175.038803 114.0 193.031006 20.0 193.049805 628.0 207.064102 37.0 217.049896 64.0 235.060806 178.0 265.071686 999.0 325.092987 323.0 427.292206 211.0 439.123688 50.0 499.314697 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332643 PEPMASS=753.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 604.2297 Da; putative annotation: N/A; putative formula: C34H36O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332643 SCANS=11104 56.869202 86.0 59.012901 328.0 62.3871 94.0 67.986504 100.0 70.508598 101.0 71.012802 337.0 89.0233 725.0 100.857597 100.0 113.023598 280.0 130.634201 119.0 131.033997 150.0 149.044403 231.0 175.0392 298.0 179.551407 92.0 193.049606 553.0 214.596298 98.0 223.513 116.0 235.059692 179.0 265.070709 999.0 315.291687 107.0 325.093201 481.0 377.161194 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332644 PEPMASS=1075.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 538.1894 Da; putative annotation: N/A; putative formula: C28H34N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8489:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332644 SCANS=11105 113.023003 12.0 125.026703 18.0 132.020706 26.0 133.031006 50.0 134.037506 173.0 135.044495 13.0 137.0242 20.0 149.060303 82.0 151.040405 28.0 160.016006 242.0 161.023605 21.0 162.0298 14.0 163.040207 41.0 175.0401 858.0 176.042099 15.0 177.054794 13.0 178.0271 39.0 181.050598 32.0 193.050995 433.0 194.054901 17.0 217.087006 15.0 218.059601 20.0 233.079605 22.0 261.077606 646.0 262.081207 45.0 273.076691 12.0 291.087006 15.0 357.098511 18.0 375.110199 115.0 376.115112 10.0 522.138428 14.0 537.162903 999.0 538.164185 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332645 PEPMASS=373.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C4:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332645 SCANS=11106 59.013199 88.0 59.384201 10.0 61.028702 21.0 61.311798 12.0 65.560501 10.0 65.6045 11.0 71.0131 22.0 73.028999 170.0 75.008499 12.0 75.471901 12.0 85.029297 19.0 85.467796 10.0 85.898804 10.0 93.034599 13.0 99.0448 30.0 101.024498 15.0 111.081802 13.0 115.039703 13.0 125.097099 19.0 130.850998 11.0 187.0979 19.0 201.113693 14.0 211.076797 71.0 213.092804 15.0 219.082993 13.0 223.076904 43.0 223.456894 13.0 225.092804 24.0 235.076294 35.0 237.092102 130.0 237.678604 14.0 239.071793 12.0 255.102402 164.0 267.101715 74.0 268.106812 45.0 269.081299 25.0 293.118896 39.0 294.122894 37.0 299.128998 80.0 311.092896 38.0 311.129791 60.0 312.133789 15.0 327.125 29.0 329.139313 999.0 355.118408 24.0 373.127197 94.0 373.166809 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332646 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 356.1478 Da; putative annotation: N/A; putative formula: C10H24N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332646 SCANS=11107 52.6852 33.0 55.7715 30.0 57.0928 28.0 57.096001 28.0 59.010601 32.0 59.013302 823.0 59.654701 29.0 61.987499 68.0 67.688004 33.0 68.995499 48.0 69.034103 40.0 71.009598 53.0 71.013199 860.0 72.371803 37.0 73.029198 45.0 75.0084 54.0 85.0289 156.0 89.0243 999.0 97.029404 57.0 99.0084 211.0 101.024399 259.0 108.391899 38.0 111.009499 38.0 112.985901 94.0 113.024597 90.0 114.556999 35.0 115.040001 50.0 125.0243 541.0 131.035202 240.0 136.050507 38.0 149.0466 165.0 165.092896 335.0 180.116898 44.0 181.086105 242.0 191.055893 82.0 205.051498 41.0 233.066101 416.0 293.089905 925.0 338.349915 45.0 367.391907 39.0 398.251892 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332647 PEPMASS=694.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 45.6682 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332647 SCANS=11108 72.069504 25.0 72.0746 13.0 237.2229 93.0 263.237701 61.0 266.248993 11.0 268.264313 14.0 349.348389 97.0 366.375092 76.0 367.35849 53.0 392.3909 337.0 408.385406 50.0 600.606812 26.0 616.602417 28.0 618.621887 44.0 648.630676 999.0 649.637878 27.0 694.636414 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332648 PEPMASS=1497.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 730.5979 Da; putative annotation: N/A; putative formula: C43H78N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S02:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332648 SCANS=11109 140.012405 51.0 196.038406 45.0 205.195694 18.0 259.243591 83.0 279.232697 24.0 283.264709 582.0 284.2677 33.0 300.948212 18.0 303.233704 826.0 304.237396 50.0 462.300201 11.0 480.309204 60.0 715.577209 24.0 728.525574 12.0 729.531311 18.0 766.540527 999.0 767.544678 125.0 1497.1427 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332649 PEPMASS=729.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 388.145 Da; putative annotation: N/A; putative formula: C22H29PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332649 SCANS=11110 59.014702 24.0 59.7826 21.0 71.014702 24.0 73.026703 72.0 81.031502 24.0 83.010696 21.0 87.007797 21.0 89.019798 72.0 97.028801 48.0 101.022697 97.0 113.022797 24.0 114.415001 21.0 115.035202 21.0 119.030602 48.0 121.752197 21.0 131.029907 24.0 133.051697 24.0 143.033203 172.0 146.0271 21.0 146.4758 21.0 149.017593 21.0 160.5466 24.0 160.917206 21.0 161.045593 999.0 161.372192 21.0 161.632904 21.0 162.042297 21.0 163.054703 24.0 164.720703 21.0 178.513107 21.0 179.052399 439.0 221.070206 21.0 259.08429 21.0 263.078613 121.0 281.088287 72.0 305.1073 21.0 323.091095 48.0 340.051086 24.0 341.114502 601.0 341.862488 21.0 342.991089 21.0 343.110901 21.0 387.117798 442.0 388.108398 21.0 391.006989 21.0 395.2229 21.0 503.167511 21.0 623.213074 21.0 683.235779 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332650 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:11149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332650 SCANS=11111 54.501099 75.0 55.018299 79.0 59.013199 558.0 59.586399 88.0 59.630001 76.0 60.458401 74.0 61.959599 79.0 69.453201 82.0 71.013298 391.0 76.124901 80.0 76.509102 94.0 85.028999 107.0 89.024101 999.0 91.912598 144.0 92.917801 85.0 101.0242 374.0 102.068001 96.0 107.4543 92.0 112.985497 109.0 113.024498 332.0 115.076599 114.0 119.034698 223.0 129.511795 85.0 131.035004 365.0 137.498199 87.0 149.045303 217.0 151.586594 86.0 159.603806 82.0 161.046005 119.0 163.040207 108.0 164.3965 107.0 167.605194 85.0 179.056396 118.0 191.056198 319.0 194.786896 100.0 265.765808 109.0 265.826111 86.0 269.139404 177.0 282.564606 98.0 285.040894 138.0 443.165802 108.0 464.925507 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332651 PEPMASS=429.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:26_b3t2_blank:scan:3486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332651 SCANS=11112 59.274101 14.0 66.930801 14.0 71.012901 63.0 78.1642 14.0 112.984497 41.0 220.124695 29.0 220.146805 228.0 220.169296 21.0 221.154404 648.0 235.133499 20.0 236.105194 999.0 275.129395 19.0 275.164886 25.0 276.087097 21.0 293.176392 328.0 302.686096 24.0 304.080109 137.0 321.119995 18.0 361.161987 144.0 425.430389 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332652 PEPMASS=456.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 115.0649 Da; putative annotation: N/A; putative formula: C4H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:11:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332652 SCANS=11113 70.751099 30.0 71.014 238.0 72.493698 33.0 89.0252 493.0 94.154099 40.0 100.5606 40.0 101.025497 297.0 112.897598 167.0 113.025902 187.0 114.057098 245.0 119.036003 208.0 143.0354 56.0 151.039398 37.0 161.044296 51.0 179.054306 241.0 179.877594 41.0 341.1091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332653 PEPMASS=603.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 310.2156 Da; putative annotation: N/A; putative formula: C19H26N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332653 SCANS=11114 71.014 63.0 99.082603 12.0 112.987099 38.0 125.097702 15.0 127.076797 24.0 151.075699 16.0 168.768204 12.0 192.114395 62.0 207.138199 58.0 209.117493 18.0 220.146194 311.0 221.154007 752.0 223.132904 11.0 235.133804 54.0 236.105194 999.0 249.149597 10.0 253.144897 12.0 293.176086 670.0 309.207886 65.0 435.546997 11.0 519.69873 11.0 522.124084 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332654 PEPMASS=658.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 479.2371 Da; putative annotation: N/A; putative formula: C24H38N3O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332654 SCANS=11115 51.549999 233.0 59.013 999.0 64.711403 260.0 67.902603 256.0 71.013199 591.0 89.023903 745.0 91.611 280.0 101.0243 872.0 113.0243 502.0 119.034798 326.0 179.057007 306.0 227.193298 311.0 253.679794 330.0 396.682709 354.0 453.235413 424.0 615.278687 802.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332655 PEPMASS=427.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 278.136 Da; putative annotation: N/A; putative formula: C12H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:7693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332655 SCANS=11116 53.741501 36.0 58.4272 37.0 59.0131 163.0 59.750401 38.0 66.159401 45.0 69.189201 49.0 71.013199 198.0 73.028801 118.0 73.386902 41.0 85.028999 90.0 89.024101 144.0 94.459099 42.0 101.024002 342.0 101.060699 71.0 113.024498 139.0 123.008904 64.0 125.024399 151.0 125.963799 54.0 128.972198 56.0 129.055801 102.0 131.034805 510.0 133.400696 46.0 135.757706 50.0 155.071503 131.0 155.734207 46.0 161.039307 53.0 161.045502 203.0 169.013901 274.0 173.045898 51.0 190.027298 79.0 193.014008 57.0 203.035095 60.0 203.108002 202.0 204.005096 50.0 217.013794 60.0 233.009399 75.0 242.993301 49.0 243.031998 50.0 249.134094 999.0 250.138 118.0 272.611511 56.0 275.018799 77.0 277.107513 64.0 301.0 73.0 302.475006 53.0 367.998199 58.0 381.176788 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332656 PEPMASS=467.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 274.194 Da; putative annotation: N/A; putative formula: C18H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_28NEG:scan:5747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332656 SCANS=11117 68.005501 12.0 71.013901 144.0 71.583603 13.0 72.993202 252.0 73.029503 49.0 75.008797 38.0 76.323997 14.0 83.013802 29.0 85.029602 290.0 85.575798 11.0 87.008698 21.0 89.024498 110.0 95.014099 77.0 96.960403 178.0 98.956001 27.0 99.008904 16.0 101.024597 180.0 103.003899 158.0 113.024696 677.0 131.010605 11.0 131.035294 166.0 133.014603 52.0 135.779007 12.0 157.014694 37.0 163.025208 42.0 164.119095 13.0 172.085205 13.0 175.025497 86.0 177.300507 12.0 187.1353 13.0 193.035995 999.0 198.8293 12.0 236.356201 13.0 291.198608 21.0 297.244812 13.0 309.244385 44.0 323.260406 13.0 337.276093 22.0 399.184113 98.0 405.373993 22.0 423.350494 14.0 423.384888 32.0 431.318207 37.0 431.352509 21.0 449.219788 18.0 449.365692 58.0 467.229492 870.0 467.266113 121.0 467.30661 157.0 467.375214 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332657 PEPMASS=819.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 492.2004 Da; putative annotation: N/A; putative formula: C26H36O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332657 SCANS=11118 58.225498 13.0 60.460602 13.0 60.5224 13.0 60.914799 12.0 61.7285 15.0 70.079399 15.0 70.295403 13.0 83.049599 90.0 93.264397 16.0 109.029297 95.0 109.511002 17.0 113.297096 15.0 121.029297 115.0 122.776001 15.0 122.813103 14.0 123.081802 14.0 147.044998 36.0 153.564697 15.0 165.377502 19.0 179.071899 27.0 205.086807 250.0 206.089706 30.0 207.1026 207.0 208.105499 22.0 264.217712 17.0 278.639587 16.0 300.540497 15.0 327.123688 315.0 328.127197 73.0 329.139404 999.0 330.142609 172.0 388.664093 17.0 413.850586 16.0 445.386993 16.0 491.192291 91.0 492.192688 22.0 598.473389 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332658 PEPMASS=935.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0?,?]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate (delta mass: 302.0073 Da; putative annotation: N/A; putative formula: C15H10O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:7299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332658 SCANS=11119 91.9132 14.0 123.008598 27.0 125.0242 32.0 169.014008 46.0 203.035004 20.0 229.014008 27.0 231.030304 44.0 245.009293 15.0 247.024994 17.0 249.040604 47.0 257.009003 31.0 273.004791 18.0 274.011505 16.0 275.019592 223.0 276.02301 27.0 291.013885 12.0 299.989899 16.0 300.998901 999.0 302.002106 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332659 PEPMASS=979.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 490.1979 Da; putative annotation: N/A; putative formula: C33H32P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8382:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332659 SCANS=11120 81.036697 69.0 89.024101 30.0 95.050797 23.0 99.008003 37.0 101.022202 26.0 119.036301 10.0 123.892303 10.0 125.023804 839.0 126.028198 27.0 131.036896 26.0 135.046097 11.0 137.059906 11.0 149.023102 67.0 149.044693 111.0 150.045197 13.0 150.059494 13.0 150.862595 10.0 151.037506 10.0 151.075897 263.0 161.048294 15.0 167.071396 32.0 177.055695 29.0 191.054199 172.0 195.067993 283.0 196.068695 19.0 221.065308 56.0 232.569397 12.0 233.067596 29.0 251.074203 53.0 252.069504 26.0 252.094498 14.0 275.067596 12.0 291.18631 10.0 293.094696 62.0 295.097504 10.0 311.104187 31.0 357.118713 11.0 369.118103 13.0 489.163513 999.0 490.167908 217.0 543.0755 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332660 PEPMASS=507.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 201.0095 Da; putative annotation: N/A; putative formula: C7H7NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:4088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332660 SCANS=11121 128.031799 39.0 128.039505 176.0 143.049103 538.0 160.007095 175.0 179.046799 139.0 254.078995 524.0 272.084412 685.0 288.056885 235.0 306.075195 999.0 310.283813 244.0 463.104309 74.0 507.282593 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332661 PEPMASS=443.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 233.0664 Da; putative annotation: N/A; putative formula: C16H11NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_C:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332661 SCANS=11122 72.007599 25.0 122.036301 11.0 123.044098 15.0 134.036102 18.0 135.0439 20.0 150.054993 26.0 193.050003 88.0 210.076797 999.0 211.079895 40.0 217.035202 47.0 232.058899 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332662 PEPMASS=366.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 38.9762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332662 SCANS=11123 56.0158 15.0 56.3675 15.0 57.034 27.0 58.191601 16.0 59.209801 20.0 66.850502 17.0 79.925102 19.0 83.049896 555.0 84.053299 60.0 91.912697 27.0 98.553299 27.0 106.537003 21.0 109.029503 87.0 110.032799 24.0 121.029503 502.0 122.032799 90.0 122.481903 19.0 143.671204 27.0 147.045197 60.0 148.048798 33.0 156.9729 21.0 158.479599 21.0 170.619797 20.0 179.071503 85.0 205.086899 937.0 206.090302 243.0 207.093094 50.0 250.776001 22.0 320.640289 21.0 327.12381 999.0 328.127014 440.0 329.130188 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332663 PEPMASS=420.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 119.9548 Da; putative annotation: N/A; putative formula: CHN2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332663 SCANS=11124 59.012402 66.0 71.012398 23.0 78.957497 365.0 84.0439 10.0 89.022797 46.0 96.948898 19.0 96.967903 999.0 100.038902 44.0 101.022797 58.0 114.054497 12.0 119.033203 67.0 124.0056 96.0 126.001297 20.0 128.033493 11.0 138.978607 46.0 146.044693 14.0 152.994598 27.0 160.960602 15.0 161.044098 14.0 171.004395 36.0 179.054398 63.0 198.916199 138.0 198.999496 235.0 199.070297 96.0 216.926498 33.0 221.058807 57.0 223.055099 25.0 226.117294 13.0 247.855499 11.0 253.048203 21.0 262.092285 16.0 263.076385 20.0 273.871887 11.0 282.035889 63.0 300.046906 590.0 318.957886 42.0 321.894104 34.0 322.129608 19.0 323.146698 10.0 333.002899 15.0 419.997314 26.0 420.100891 28.0 420.159485 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332664 PEPMASS=1215.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 608.1741 Da; putative annotation: N/A; putative formula: C28H32O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332664 SCANS=11125 173.506897 10.0 173.526093 32.0 173.548996 82.0 255.028305 20.0 283.023804 89.0 284.031708 72.0 298.047211 258.0 299.054901 626.0 300.058411 19.0 607.165222 999.0 608.167786 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332665 PEPMASS=891.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 388.1218 Da; putative annotation: N/A; putative formula: C19H16N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332665 SCANS=11126 101.024101 72.0 113.024101 49.0 119.034599 31.0 131.034302 15.0 131.082306 25.0 143.0345 32.0 161.045197 59.0 173.548294 54.0 174.087997 20.0 179.055801 235.0 221.066498 156.0 281.086609 10.0 323.099091 31.0 341.108612 85.0 383.1203 11.0 387.115204 33.0 503.161804 999.0 504.164612 77.0 549.167175 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332666 PEPMASS=917.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 326.1526 Da; putative annotation: N/A; putative formula: C21H26O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332666 SCANS=11127 120.059097 91.0 122.034401 24.0 127.039299 17.0 135.082199 999.0 136.084106 25.0 141.0979 35.0 142.077103 24.0 153.092407 110.0 165.090805 39.0 172.101196 29.0 173.115997 28.0 179.069595 34.0 215.132004 32.0 233.155594 28.0 268.187286 31.0 271.170105 24.0 279.072693 60.0 282.180695 18.0 286.19339 10.0 287.204193 19.0 323.056488 33.0 327.192688 26.0 329.216003 20.0 331.194092 163.0 331.300812 24.0 333.203094 32.0 334.201996 16.0 341.347412 12.0 345.184509 35.0 357.245087 37.0 367.202209 22.0 387.178314 26.0 389.22641 23.0 393.238586 89.0 469.292786 35.0 485.289093 23.0 487.311707 79.0 488.335114 17.0 509.298401 24.0 529.330383 22.0 545.314209 37.0 546.355408 20.0 547.325623 50.0 588.307007 17.0 589.299072 29.0 590.306213 20.0 591.321716 464.0 592.31012 103.0 592.358582 31.0 593.362915 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332667 PEPMASS=262.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332667 SCANS=11128 57.790798 24.0 60.454899 26.0 79.956001 102.0 82.438904 29.0 94.713898 27.0 96.958801 120.0 109.028297 59.0 110.031601 46.0 122.035797 70.0 133.586899 34.0 149.046799 35.0 152.010193 74.0 153.013 166.0 154.021698 96.0 157.982895 32.0 164.070602 999.0 176.034607 37.0 181.049393 51.0 182.053894 359.0 182.081207 564.0 185.583099 37.0 239.503601 29.0 262.012695 64.0 262.039398 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332668 PEPMASS=244.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 61.9258 Da; putative annotation: N/A; putative formula: H-2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332668 SCANS=11129 79.955803 467.0 80.9552 24.0 80.963799 25.0 81.9515 10.0 122.0233 19.0 136.039001 21.0 148.051697 211.0 148.063004 14.0 149.010101 12.0 149.055099 999.0 162.054901 887.0 163.058594 20.0 163.075302 67.0 164.033997 222.0 164.060303 118.0 164.078598 713.0 244.009201 100.0 244.035706 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332669 PEPMASS=315.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 99.069 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332669 SCANS=11130 116.070801 999.0 116.140099 11.0 130.086899 21.0 142.065399 23.0 152.049896 104.0 154.065598 252.0 170.060806 19.0 172.076508 56.0 184.171204 11.0 196.040298 17.0 198.055405 285.0 219.868698 10.0 283.464386 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332670 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_77.82:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332670 SCANS=11131 59.013599 236.0 71.016098 87.0 73.022697 22.0 73.030502 11.0 73.040802 22.0 74.9319 34.0 78.957802 23.0 79.957001 104.0 80.974403 35.0 87.013298 108.0 89.0242 281.0 96.960197 937.0 101.024696 156.0 113.024597 165.0 119.035698 169.0 119.047203 99.0 143.064606 31.0 149.042892 47.0 152.992096 32.0 161.046799 74.0 161.060501 16.0 179.055496 86.0 205.081802 37.0 221.063995 326.0 253.115204 62.0 253.135406 21.0 277.195709 86.0 295.225006 89.0 297.108795 33.0 297.119293 112.0 297.237 451.0 333.208496 145.0 341.104492 238.0 377.119293 50.0 377.175415 288.0 377.203491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332671 PEPMASS=580.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 274.1331 Da; putative annotation: N/A; putative formula: C16H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332671 SCANS=11132 94.028297 16.0 113.059303 10.0 116.049103 79.0 116.070198 20.0 124.039001 66.0 125.042603 17.0 126.091003 15.0 130.085999 105.0 147.080307 12.0 149.095901 584.0 156.065308 123.0 163.111603 182.0 177.090805 17.0 262.181 82.0 273.124115 86.0 306.170898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332672 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 214.0851 Da; putative annotation: N/A; putative formula: C11H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332672 SCANS=11133 52.024101 15.0 52.813301 17.0 56.587502 18.0 59.011799 71.0 59.013302 815.0 60.7752 15.0 68.335098 16.0 69.347198 133.0 71.011597 31.0 71.013496 280.0 72.992699 15.0 73.029198 67.0 75.5811 16.0 80.301804 15.0 83.747597 17.0 85.029404 33.0 89.024498 999.0 89.399597 16.0 89.403999 16.0 96.873703 16.0 101.024696 145.0 103.040298 98.0 116.928596 17.0 119.035202 117.0 127.040398 87.0 137.282593 15.0 145.050995 192.0 163.0616 379.0 164.430603 18.0 167.982498 18.0 169.632706 20.0 172.522995 19.0 209.067001 28.0 229.099899 16.0 255.079193 22.0 257.093994 119.0 280.856415 22.0 283.072998 27.0 299.709686 20.0 315.099304 34.0 322.545013 18.0 377.100006 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332673 PEPMASS=505.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332673 SCANS=11134 56.812599 19.0 59.012402 247.0 61.578602 21.0 71.012497 335.0 73.028198 64.0 79.607101 24.0 83.012497 57.0 85.028099 141.0 89.023201 157.0 95.012299 37.0 99.007202 28.0 101.023102 263.0 113.023102 331.0 119.033699 74.0 121.957199 25.0 125.022903 33.0 161.044205 34.0 179.056198 25.0 217.050293 36.0 257.082092 999.0 275.092285 389.0 297.0755 85.0 357.096405 42.0 369.095703 73.0 437.145203 210.0 459.127014 144.0 471.712189 29.0 503.120605 37.0 505.132904 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332674 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 344.1995 Da; putative annotation: N/A; putative formula: C14H28N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332674 SCANS=11135 52.653099 38.0 54.205002 34.0 54.555599 38.0 56.799599 36.0 57.0331 76.0 59.012402 377.0 61.101002 38.0 65.149803 41.0 65.218498 38.0 71.012497 287.0 72.991501 165.0 73.028099 52.0 75.007202 111.0 85.028 506.0 89.022697 120.0 92.908897 47.0 95.012299 120.0 99.007401 131.0 103.002098 116.0 113.023102 631.0 115.002296 73.0 117.017998 53.0 168.285904 41.0 172.880905 45.0 175.0242 78.0 175.042404 37.0 178.679901 46.0 179.106598 77.0 191.106705 120.0 193.034607 114.0 245.153793 142.0 267.406799 51.0 271.313202 46.0 297.186401 123.0 299.201996 999.0 300.388885 52.0 325.181396 149.0 343.191406 551.0 488.575989 50.0 519.221802 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332675 PEPMASS=559.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 366.0589 Da; putative annotation: N/A; putative formula: C11H11N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332675 SCANS=11136 79.956001 23.0 84.942802 10.0 85.944702 12.0 88.7285 10.0 96.9589 53.0 105.523499 11.0 134.036102 96.0 145.060303 17.0 149.059799 125.0 178.026703 189.0 193.024094 16.0 193.050003 999.0 218.054703 13.0 229.017303 13.0 258.347412 12.0 270.418488 11.0 273.008301 203.0 316.075989 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332676 PEPMASS=857.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 666.2881 Da; putative annotation: N/A; putative formula: C30H48N6O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-ACR12a:scan:7030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332676 SCANS=11137 72.991402 19.0 85.027802 192.0 92.188698 29.0 96.958504 11.0 101.022697 10.0 111.007202 999.0 111.015404 14.0 113.022797 14.0 129.017899 94.0 135.044403 14.0 147.028198 27.0 154.997192 221.0 160.016296 10.0 173.007904 579.0 179.033997 63.0 191.0009 11.0 191.0186 452.0 291.125885 18.0 353.051086 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332677 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 152.0477 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_146NEG:scan:3879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332677 SCANS=11138 50.7187 12.0 51.077599 11.0 58.734501 12.0 65.384102 12.0 71.013901 47.0 73.0298 74.0 79.061996 12.0 82.395897 13.0 85.0298 67.0 85.434097 12.0 97.0298 45.0 100.654404 14.0 101.025002 170.0 113.024902 23.0 115.040398 14.0 131.035706 19.0 139.390701 12.0 150.017593 12.0 161.0466 14.0 163.062302 422.0 167.044495 15.0 172.421005 13.0 175.575302 12.0 188.422806 12.0 200.882401 17.0 210.197998 13.0 237.985703 12.0 268.8685 12.0 269.105103 999.0 297.086487 21.0 315.098114 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332678 PEPMASS=255.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-His (delta mass: 44.0226 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0043_MX746106_negBA_9-009:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332678 SCANS=11139 74.0233 59.0 81.041298 92.0 93.047302 115.0 110.070702 999.0 113.030701 72.0 137.034103 119.0 149.082703 42.0 154.060303 575.0 167.093506 308.0 211.078796 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332679 PEPMASS=427.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 83.961 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332679 SCANS=11140 55.017799 13.0 58.004601 28.0 59.012501 516.0 59.015499 17.0 61.9869 65.0 68.9944 17.0 71.012398 396.0 72.991699 36.0 73.027901 48.0 74.110603 10.0 78.957703 25.0 83.012497 16.0 84.007797 34.0 85.028099 73.0 87.007401 34.0 89.023003 540.0 90.026497 18.0 95.012299 15.0 97.028198 11.0 101.023102 323.0 102.026199 16.0 112.984299 414.0 113.023201 175.0 118.965202 25.0 119.033798 215.0 119.042 18.0 130.982605 17.0 131.034103 30.0 132.980392 15.0 143.033997 44.0 146.960403 60.0 149.044495 14.0 158.977997 16.0 160.975998 19.0 161.044601 43.0 163.060303 37.0 174.955307 134.0 175.968201 25.0 179.055405 147.0 181.070999 159.0 191.945602 33.0 221.066193 23.0 259.930511 12.0 313.11441 25.0 320.741913 12.0 343.079712 15.0 343.124695 999.0 344.127686 137.0 381.072693 20.0 427.076294 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332680 PEPMASS=863.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Darendoside A (delta mass: 432.1896 Da; putative annotation: N/A; putative formula: C22H28N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332680 SCANS=11141 89.024803 17.0 99.008003 56.0 101.024902 27.0 113.023201 51.0 119.046898 45.0 131.033905 14.0 137.059998 12.0 149.044998 55.0 161.0448 58.0 179.054794 25.0 191.054794 179.0 233.065903 27.0 299.112213 109.0 431.156189 999.0 432.15921 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332681 PEPMASS=784.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Specioside (delta mass: 277.0666 Da; putative annotation: N/A; putative formula: C8H15N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8323:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332681 SCANS=11142 145.029404 103.0 147.040405 17.0 163.038803 126.0 181.052597 15.0 231.067703 160.0 345.099213 97.0 507.151398 999.0 508.152313 130.0 509.155914 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332682 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 258.1099 Da; putative annotation: N/A; putative formula: C12H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332682 SCANS=11143 57.034599 47.0 59.013901 999.0 67.018997 26.0 68.9981 38.0 69.034698 46.0 71.013901 495.0 72.993103 111.0 73.029602 338.0 75.008698 197.0 79.579697 26.0 83.013702 53.0 85.029503 241.0 87.004097 31.0 87.008598 180.0 89.024498 269.0 95.014 83.0 99.008698 111.0 101.024399 333.0 103.040199 103.0 109.029198 32.0 113.024399 261.0 115.039902 37.0 117.019699 29.0 119.035103 80.0 121.020897 52.0 121.029503 850.0 123.008797 80.0 125.024597 105.0 131.035294 54.0 131.679001 25.0 137.025101 42.0 143.034897 92.0 145.050797 51.0 161.044098 30.0 163.061401 331.0 166.028107 38.0 169.9207 27.0 175.024994 32.0 179.056107 33.0 181.052094 34.0 191.449203 25.0 205.072098 250.0 231.051407 67.0 242.680206 26.0 249.061798 780.0 266.485107 32.0 317.595703 28.0 341.980011 28.0 371.098694 255.0 393.175415 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332683 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 135.9754 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:9942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332683 SCANS=11144 50.737598 58.0 52.8694 54.0 59.0131 106.0 59.088501 64.0 62.808201 66.0 64.187401 63.0 64.283302 72.0 66.844597 66.0 69.2593 62.0 80.580902 64.0 81.157799 79.0 83.049698 472.0 83.706596 65.0 96.081398 69.0 100.339897 67.0 105.712799 73.0 109.029297 241.0 121.029297 436.0 129.401505 68.0 141.952194 70.0 169.014099 214.0 171.627396 67.0 173.323395 72.0 186.465805 76.0 188.973297 73.0 205.086899 271.0 208.0103 77.0 227.069 106.0 237.113205 234.0 259.095306 222.0 262.786407 78.0 316.164001 248.0 322.981506 108.0 359.149994 999.0 360.154205 173.0 367.308899 83.0 381.133301 399.0 445.397186 93.0 448.205292 110.0 449.209106 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332684 PEPMASS=473.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 282.0581 Da; putative annotation: N/A; putative formula: C22H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332684 SCANS=11145 71.013298 32.0 85.029099 36.0 87.008301 18.0 89.024002 13.0 99.008499 23.0 101.0242 16.0 113.024399 36.0 115.003502 17.0 118.050903 16.0 125.0243 46.0 131.009598 13.0 133.014206 68.0 135.029907 10.0 151.061096 18.0 173.045303 23.0 177.018997 12.0 191.056 999.0 192.059204 30.0 205.035202 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332685 PEPMASS=743.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 77.985 Da; putative annotation: N/A; putative formula: C3H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:13933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332685 SCANS=11146 52.504902 69.0 59.014099 293.0 71.014198 161.0 87.008797 151.0 89.024902 262.0 101.024696 327.0 113.024902 203.0 114.384697 73.0 125.023697 66.0 137.478394 70.0 143.035294 102.0 151.102402 77.0 161.044998 79.0 164.970993 62.0 179.0569 181.0 203.057404 96.0 221.067795 157.0 257.097687 66.0 365.112701 112.0 383.120789 510.0 425.131287 137.0 482.546814 68.0 485.146088 101.0 647.202515 809.0 648.211182 70.0 665.215393 514.0 707.224976 707.0 708.233215 87.0 743.199219 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332686 PEPMASS=375.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 208.0664 Da; putative annotation: N/A; putative formula: C2H8N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS3_neg:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332686 SCANS=11147 101.021103 107.0 102.0289 106.0 108.021599 416.0 109.025299 102.0 123.044601 202.0 134.037506 297.0 149.062195 345.0 152.011902 654.0 153.012207 97.0 167.035294 999.0 168.037598 254.0 297.098389 76.0 329.086212 489.0 330.091492 81.0 331.088196 113.0 357.118713 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332687 PEPMASS=609.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 460.2094 Da; putative annotation: N/A; putative formula: C25H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E6:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332687 SCANS=11148 51.464298 125.0 56.5144 131.0 59.013302 457.0 71.013603 386.0 75.303902 142.0 85.007797 471.0 88.004799 152.0 89.024399 530.0 94.984596 160.0 101.024498 222.0 113.024597 301.0 131.035797 328.0 138.030197 161.0 143.035599 205.0 197.147903 170.0 206.0522 171.0 297.425507 167.0 315.160492 999.0 317.273895 186.0 477.214691 708.0 558.475586 208.0 609.256714 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332688 PEPMASS=435.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 240.0218 Da; putative annotation: N/A; putative formula: C9H10N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332688 SCANS=11149 75.008698 36.0 99.008698 18.0 129.019394 89.0 151.001404 11.0 177.041107 25.0 195.050507 999.0 196.054596 54.0 210.370804 15.0 217.032104 119.0 249.000397 13.0 257.024597 14.0 299.035889 14.0 303.0112 21.0 313.014496 13.0 315.031006 37.0 369.041687 84.0 435.075104 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332689 PEPMASS=211.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 101.0726 Da; putative annotation: N/A; putative formula: C2H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_Blank2:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332689 SCANS=11150 59.013802 196.0 61.988602 311.0 71.048698 42.0 80.027 77.0 81.0336 74.0 81.070297 30.0 110.034103 358.0 111.0811 52.0 115.037399 18.0 115.076897 194.0 118.916702 36.0 123.119102 274.0 167.106903 999.0 193.087708 257.0 211.100403 102.0 211.129501 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332690 PEPMASS=323.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxycoumarin-4-acetic acid (delta mass: 87.9795 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332690 SCANS=11151 57.513 73.0 62.424 111.0 64.775002 94.0 72.335899 86.0 72.654198 89.0 75.684601 75.0 80.325401 78.0 80.9646 245.0 85.424103 81.0 92.0224 93.0 93.154099 79.0 107.696198 88.0 107.934097 88.0 111.017403 90.0 117.387001 93.0 136.452393 78.0 137.024597 134.0 138.335007 93.0 147.045105 157.0 149.0242 123.0 163.040298 264.0 191.034805 999.0 192.038498 119.0 194.257904 93.0 196.801498 104.0 235.024796 942.0 259.336487 87.0 274.678894 93.0 279.014404 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332691 PEPMASS=825.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 646.3205 Da; putative annotation: N/A; putative formula: C34H51N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332691 SCANS=11152 59.012901 999.0 61.9646 128.0 71.0131 964.0 85.028999 282.0 89.023804 387.0 95.013702 196.0 100.9953 169.0 101.024101 613.0 113.024498 344.0 119.034401 380.0 138.378403 161.0 161.045395 190.0 168.376007 160.0 172.400101 145.0 179.056305 240.0 184.279602 166.0 221.066193 373.0 348.740112 163.0 424.235992 172.0 775.739502 191.0 805.365295 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332692 PEPMASS=215.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 80.1446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_2_neg:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332692 SCANS=11153 79.072601 19.0 97.031097 21.0 111.180901 22.0 113.127899 22.0 127.048103 25.0 135.014496 999.0 141.120499 24.0 142.155304 27.0 143.214401 41.0 144.132904 22.0 145.098099 56.0 153.141693 18.0 154.190201 37.0 155.105896 104.0 156.214203 38.0 157.1651 79.0 159.126099 29.0 169.192703 20.0 170.2397 118.0 171.163895 154.0 172.177399 216.0 173.059204 771.0 174.023407 50.0 175.051605 67.0 189.134399 53.0 190.235901 16.0 195.1315 20.0 197.291397 18.0 198.207397 164.0 198.996994 732.0 200.092606 19.0 201.125595 15.0 202.149094 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332693 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 10.0208 Da; putative annotation: N/A; putative formula: C2H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8RZM_BESC-133-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run536:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332693 SCANS=11154 57.034302 121.0 58.6637 78.0 59.013699 418.0 63.204498 95.0 71.013702 151.0 73.029297 999.0 85.029297 343.0 89.0243 385.0 93.897598 102.0 101.024597 218.0 104.986298 222.0 113.024399 294.0 122.439102 102.0 129.8927 103.0 131.035004 378.0 132.981201 485.0 133.050797 174.0 147.894608 113.0 147.9021 199.0 147.910797 172.0 147.918396 338.0 147.926697 290.0 147.934402 160.0 147.987305 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332694 PEPMASS=1183.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1008.7617 Da; putative annotation: N/A; putative formula: C75H96N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332694 SCANS=11155 56.307999 71.0 57.861301 66.0 59.012199 240.0 62.454102 81.0 63.210499 78.0 65.667099 76.0 71.012299 129.0 75.007103 261.0 85.027901 394.0 87.007103 100.0 95.012398 228.0 99.007301 111.0 106.091904 96.0 113.023102 999.0 127.439301 74.0 127.641296 84.0 129.017593 107.0 139.014404 88.0 139.679001 80.0 149.059494 336.0 175.024506 229.0 206.1026 89.0 302.505188 82.0 400.338104 101.0 465.307495 108.0 468.191711 102.0 486.161987 105.0 591.393494 857.0 591.47937 138.0 607.051025 122.0 637.477783 89.0 690.017273 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332695 PEPMASS=443.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neogrifolin (delta mass: 115.9747 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332695 SCANS=11156 54.443901 17.0 58.331001 15.0 65.893402 14.0 80.702499 16.0 118.955299 18.0 122.036499 52.0 123.044197 122.0 134.154495 18.0 135.044205 211.0 183.001801 17.0 219.1138 105.0 285.222412 35.0 327.233002 999.0 327.278503 22.0 355.22699 20.0 371.222687 125.0 381.210205 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332696 PEPMASS=655.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 478.4027 Da; putative annotation: N/A; putative formula: C31H58O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332696 SCANS=11157 57.0336 66.0 59.012901 193.0 71.012802 213.0 75.008102 43.0 85.028603 108.0 89.023399 174.0 99.007896 305.0 129.018402 697.0 177.039795 999.0 177.056107 68.0 203.054596 49.0 222.253403 56.0 222.2742 95.0 348.547089 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332697 PEPMASS=255.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 69.9726 Da; putative annotation: N/A; putative formula: CH-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_30b_NEG:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332697 SCANS=11158 56.979401 84.0 57.0336 20.0 59.012901 12.0 78.917801 48.0 79.9562 18.0 80.915901 40.0 123.080597 44.0 129.055206 16.0 155.070801 11.0 167.052902 999.0 167.0867 14.0 183.138901 11.0 184.001205 103.0 191.107407 41.0 193.159302 97.0 211.042603 116.0 211.112595 13.0 211.133606 21.0 211.169998 108.0 214.993805 11.0 237.148499 18.0 254.987595 34.0 255.0672 199.0 255.128403 11.0 255.159897 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332698 PEPMASS=698.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 158.0256 Da; putative annotation: N/A; putative formula: C4H6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_1:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332698 SCANS=11159 58.292 20.0 70.062698 17.0 73.888199 21.0 78.957199 122.0 91.001999 19.0 96.968399 67.0 97.723602 49.0 103.736397 17.0 134.045197 69.0 158.924805 82.0 174.979797 22.0 192.990005 25.0 211.002197 63.0 269.475586 21.0 272.957703 256.0 328.04361 999.0 329.049408 79.0 337.744293 22.0 344.635803 20.0 345.871002 20.0 346.054108 174.0 360.946686 20.0 408.015594 229.0 409.010895 21.0 426.023804 187.0 540.052979 989.0 541.055481 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332699 PEPMASS=671.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 508.1942 Da; putative annotation: N/A; putative formula: C38H24N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332699 SCANS=11160 55.0187 49.0 57.034698 70.0 59.013901 999.0 68.995903 62.0 69.0345 51.0 71.013901 902.0 73.029602 532.0 83.014198 104.0 85.029602 454.0 87.008904 155.0 88.255501 50.0 89.024498 431.0 91.459 51.0 95.014503 51.0 99.926003 89.0 100.933701 449.0 101.024498 953.0 101.030701 101.0 108.021698 117.0 113.024399 286.0 116.928497 70.0 119.035202 179.0 122.037399 229.0 130.944107 109.0 131.0354 92.0 134.037598 712.0 135.045502 250.0 143.034805 79.0 145.0298 62.0 145.050903 251.0 146.037506 599.0 147.045395 233.0 149.061096 238.0 159.030197 102.0 161.045898 825.0 161.059494 97.0 164.048096 311.0 167.071594 647.0 179.056396 216.0 179.071793 379.0 195.065903 78.0 221.067001 483.0 247.082306 321.0 313.129303 738.0 367.139587 144.0 473.181 117.0 474.174713 109.0 475.182892 445.0 529.19342 235.0 635.240723 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332700 PEPMASS=551.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 402.1309 Da; putative annotation: N/A; putative formula: C13H26N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332700 SCANS=11161 55.018299 25.0 57.033798 14.0 58.005501 80.0 59.013199 403.0 61.987499 15.0 67.018303 23.0 69.034103 222.0 71.013397 980.0 72.992798 118.0 73.029099 118.0 75.0084 47.0 79.018501 67.0 81.034302 52.0 83.013496 74.0 85.029198 143.0 87.0084 45.0 89.0242 999.0 95.013802 119.0 97.029503 229.0 99.008797 164.0 99.044701 29.0 101.024498 180.0 103.0037 50.0 107.013802 211.0 111.009102 19.0 113.024399 78.0 115.040298 76.0 119.0354 29.0 121.029701 31.0 123.009003 176.0 125.024399 749.0 127.039703 41.0 131.035004 147.0 143.034897 34.0 149.0457 212.0 151.003693 312.0 161.044403 15.0 175.039902 33.0 189.056503 17.0 190.064102 52.0 191.056305 126.0 191.071793 29.0 193.050095 28.0 205.086807 24.0 233.066605 508.0 242.058594 185.0 257.081787 81.0 278.443909 14.0 293.088013 540.0 359.150696 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332701 PEPMASS=667.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 140.0472 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332701 SCANS=11162 81.034599 41.0 83.050201 240.0 93.034599 40.0 95.050301 51.0 104.953903 11.0 107.0504 11.0 109.029602 110.0 111.045197 139.0 112.985703 86.0 113.024498 10.0 117.034599 24.0 117.055801 14.0 119.050301 25.0 121.029602 999.0 121.033699 12.0 123.045303 190.0 127.0401 16.0 133.029495 11.0 135.045303 12.0 137.024506 165.0 139.0401 21.0 145.029602 132.0 155.035095 133.0 157.050705 151.0 161.024597 20.0 163.040207 24.0 165.056 11.0 173.045593 17.0 202.044403 14.0 202.078796 262.0 202.095901 13.0 202.101196 27.0 202.107407 15.0 357.2659 13.0 359.280396 22.0 389.12439 13.0 405.119202 108.0 459.278015 19.0 505.338196 29.0 509.146088 12.0 527.155823 411.0 545.166077 59.0 667.202515 187.0 667.367676 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332702 PEPMASS=409.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 82.1404 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_OHSU074_L_049_NEG_16Mar17_Lola-WCSH7906:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332702 SCANS=11163 103.185799 19.0 141.049805 13.0 190.931305 11.0 219.0914 19.0 237.197495 16.0 263.151794 11.0 265.117493 12.0 270.167206 17.0 279.202209 23.0 297.118591 26.0 303.471313 16.0 309.368286 16.0 311.270508 129.0 313.220398 14.0 321.296509 24.0 323.419495 21.0 325.312897 70.0 326.36261 118.0 327.161713 301.0 328.007507 11.0 335.092285 12.0 337.400085 13.0 341.437286 20.0 343.25 18.0 349.206909 93.0 351.154694 13.0 355.394897 12.0 365.318115 79.0 366.483612 24.0 367.252289 30.0 371.133698 27.0 373.290894 82.0 391.284912 999.0 392.258392 23.0 394.390106 66.0 395.442108 11.0 408.214294 12.0 409.360596 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332703 PEPMASS=815.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.5336 Da; putative annotation: N/A; putative formula: C40H76OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H4_neg2_BR1:scan:10705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332703 SCANS=11164 59.012199 200.0 66.815399 46.0 70.610199 52.0 71.012299 231.0 71.024399 211.0 89.022903 708.0 101.023102 398.0 113.023102 240.0 119.033699 443.0 120.037697 74.0 131.033295 51.0 143.033997 115.0 161.044601 90.0 179.054504 261.0 202.006302 51.0 226.564606 51.0 255.233398 369.0 266.318298 56.0 269.248505 168.0 281.24881 183.0 295.263214 362.0 410.36441 515.0 411.367401 683.0 574.7724 57.0 591.961914 71.0 635.582825 78.0 653.601379 120.0 683.542786 60.0 717.571777 71.0 728.534302 94.0 815.646118 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332704 PEPMASS=186.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 17.0194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332704 SCANS=11165 68.016197 57.0 79.957497 14.0 96.039101 36.0 113.045998 13.0 114.049202 35.0 124.045097 14.0 125.032997 13.0 126.036598 74.0 138.041199 12.0 139.044296 279.0 140.047699 999.0 141.044693 19.0 141.059402 28.0 142.063202 129.0 168.042404 96.0 169.0457 313.0 170.045502 139.0 185.069 184.0 186.072296 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332705 PEPMASS=615.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 434.1362 Da; putative annotation: N/A; putative formula: C17H26N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run288:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332705 SCANS=11166 83.013802 44.0 93.0345 81.0 119.050201 13.0 121.029602 13.0 124.016701 19.0 135.045303 17.0 138.032196 11.0 139.039993 25.0 150.032196 23.0 152.011597 58.0 164.011597 19.0 165.019394 35.0 166.027206 246.0 177.019394 19.0 178.027206 50.0 179.035095 31.0 181.050705 999.0 181.059402 18.0 181.065201 15.0 189.055695 12.0 192.006393 16.0 193.050598 174.0 202.078796 92.0 202.095901 18.0 202.100494 12.0 205.014206 40.0 206.022095 123.0 221.045593 170.0 254.058807 19.0 269.081787 28.0 287.092499 636.0 312.064087 36.0 327.087494 382.0 569.218689 20.0 615.187317 38.0 615.316589 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332706 PEPMASS=501.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 68.0229 Da; putative annotation: N/A; putative formula: N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_142NEG:scan:6368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332706 SCANS=11167 78.959396 15.0 120.022301 28.0 121.030197 362.0 127.113602 64.0 140.012604 19.0 149.025299 57.0 177.020401 44.0 196.039398 13.0 197.117203 14.0 205.197495 11.0 206.200897 14.0 214.050095 56.0 215.053604 16.0 215.145599 44.0 231.140701 16.0 233.156097 11.0 259.135895 13.0 259.245209 28.0 260.248413 76.0 262.159302 134.0 263.167511 29.0 277.146515 164.0 290.154388 343.0 291.162109 18.0 303.235107 282.0 304.238495 999.0 345.282806 21.0 361.2771 23.0 389.272491 457.0 433.262512 933.0 439.397888 12.0 457.408112 11.0 483.386292 20.0 501.249908 158.0 501.285889 391.0 501.324402 63.0 501.398285 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332707 PEPMASS=486.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.1451 Da; putative annotation: N/A; putative formula: C10H17N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_185NEG:scan:4904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332707 SCANS=11168 53.972599 75.0 54.200401 92.0 70.642197 72.0 72.624901 71.0 85.0298 307.0 95.014297 185.0 103.004204 115.0 113.0252 658.0 114.028297 164.0 120.618797 92.0 134.299896 86.0 168.039001 72.0 175.025894 151.0 176.029495 88.0 178.528702 86.0 185.819199 91.0 206.179398 84.0 219.100403 90.0 233.119202 97.0 234.123596 215.0 236.102203 106.0 251.126602 128.0 253.939102 80.0 258.993805 73.0 260.107391 73.0 266.149689 128.0 309.137299 86.0 310.140198 268.0 356.89389 81.0 375.3237 83.0 442.604889 77.0 474.0578 103.0 486.174286 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332708 PEPMASS=315.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person26_RBC_elder_NEG:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332708 SCANS=11169 127.112801 53.0 127.113899 49.0 141.125702 43.0 141.126999 90.0 141.128296 121.0 141.129501 113.0 141.130798 72.0 155.104706 71.0 155.106201 125.0 155.107605 154.0 155.1091 134.0 155.110596 79.0 169.123505 42.0 171.097504 116.0 171.099197 346.0 171.100906 604.0 171.1026 719.0 171.104202 602.0 171.105896 343.0 171.107605 114.0 171.136398 46.0 171.138107 62.0 171.139801 59.0 187.130707 80.0 187.132599 115.0 187.134506 116.0 187.136505 82.0 199.132599 50.0 199.134705 49.0 227.198898 44.0 227.201508 47.0 251.236496 45.0 251.239502 40.0 269.245697 42.0 269.248993 43.0 277.213104 48.0 277.216614 54.0 277.220093 42.0 279.219696 67.0 279.223206 319.0 279.226807 703.0 279.230286 999.0 279.233795 991.0 279.237305 687.0 279.240906 307.0 279.244385 65.0 315.247894 64.0 315.252106 81.0 315.256287 74.0 315.260498 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332709 PEPMASS=511.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dinoseb (Subitex) (delta mass: 271.9489 Da; putative annotation: N/A; putative formula: C6N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332709 SCANS=11170 51.743999 69.0 72.844902 74.0 75.085602 71.0 102.956703 76.0 150.630005 81.0 173.883896 63.0 192.066299 143.0 193.025406 403.0 194.045395 573.0 207.040604 97.0 216.186707 79.0 222.064194 138.0 239.067398 999.0 257.053314 71.0 270.500214 70.0 310.910614 72.0 345.619995 78.0 454.122498 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332710 PEPMASS=251.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 71.9842 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332710 SCANS=11171 50.108101 55.0 50.701099 67.0 50.878799 75.0 51.6978 66.0 59.012501 94.0 69.5905 144.0 69.594398 191.0 79.956001 198.0 93.0336 131.0 95.048599 72.0 96.780899 161.0 101.022797 90.0 107.0495 165.0 121.028198 122.0 133.028305 134.0 135.043594 586.0 145.028 174.0 146.035904 999.0 147.0439 247.0 161.023499 153.0 161.059494 503.0 163.038803 270.0 164.046494 719.0 174.224197 75.0 175.037003 156.0 177.054504 91.0 179.033997 489.0 179.070206 823.0 184.941605 62.0 189.054993 152.0 191.035095 70.0 192.041306 525.0 205.104797 72.0 207.0289 228.0 207.065308 775.0 219.0271 128.0 224.563293 75.0 228.025406 76.0 251.019302 191.0 251.055695 710.0 251.093704 256.0 251.115601 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332711 PEPMASS=349.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allopurinol riboside (delta mass: 82.0051 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVWT_2d_1_Lipid_065_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332711 SCANS=11172 135.036407 19.0 216.081406 25.0 217.048004 63.0 266.213989 20.0 267.075897 999.0 267.976013 11.0 330.550415 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332712 PEPMASS=669.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 328.0832 Da; putative annotation: N/A; putative formula: C14H21N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332712 SCANS=11173 71.012398 18.0 89.025101 134.0 113.020401 57.0 119.032997 15.0 131.028107 73.0 143.032806 34.0 147.011002 150.0 161.043503 112.0 165.079498 55.0 179.055893 100.0 327.083191 999.0 327.112091 13.0 327.13739 544.0 327.172394 51.0 328.097595 19.0 328.1315 77.0 341.099304 694.0 341.131805 20.0 342.105713 59.0 343.115906 26.0 504.164612 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332713 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332713 SCANS=11174 57.0336 214.0 59.012798 546.0 68.9972 95.0 69.033699 213.0 71.012901 716.0 72.992104 298.0 73.028397 430.0 75.007698 274.0 81.033897 312.0 83.0131 293.0 83.049301 121.0 85.028503 389.0 87.007698 839.0 87.043999 97.0 89.023499 122.0 95.012901 253.0 95.049202 107.0 97.028702 133.0 99.0075 103.0 99.043999 143.0 101.023399 999.0 109.028503 157.0 111.008102 122.0 113.023499 224.0 115.038902 156.0 123.043503 108.0 125.023697 248.0 127.039299 231.0 129.018402 520.0 129.055099 92.0 139.002899 242.0 139.038696 138.0 141.0186 115.0 142.026001 140.0 157.0504 184.0 163.061203 124.0 167.034805 99.0 185.044006 93.0 189.039902 237.0 198.053299 282.0 220.445496 203.0 220.471497 124.0 231.114395 94.0 249.124405 127.0 257.103394 178.0 261.060791 108.0 275.078491 143.0 275.11319 305.0 293.085205 444.0 293.121704 893.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332714 PEPMASS=416.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 75.0325 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D83_NEG:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332714 SCANS=11175 50.046001 61.0 52.454201 53.0 56.220798 46.0 63.6917 49.0 69.444702 48.0 70.035004 48.0 71.013199 128.0 72.809402 46.0 73.713303 46.0 77.066399 48.0 78.458199 46.0 79.485298 45.0 79.928802 45.0 81.993599 50.0 82.305702 41.0 86.862503 49.0 87.867104 62.0 88.039597 186.0 89.023697 164.0 90.390503 56.0 95.353798 57.0 96.807404 54.0 97.620499 53.0 101.023598 131.0 111.537498 52.0 112.995598 50.0 113.023804 104.0 114.139603 41.0 116.864304 48.0 119.034103 80.0 131.051697 51.0 135.6138 51.0 141.015793 56.0 154.323898 53.0 170.042297 342.0 179.055206 127.0 341.107086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332715 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 284.0898 Da; putative annotation: N/A; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332715 SCANS=11176 57.033901 36.0 59.013199 12.0 65.002602 13.0 81.034203 82.0 83.013496 120.0 99.045197 12.0 109.029602 71.0 121.029198 16.0 123.045303 588.0 124.016602 13.0 125.024498 442.0 135.045197 48.0 145.029999 11.0 149.024506 23.0 149.995697 11.0 151.003494 36.0 167.035004 999.0 168.006302 16.0 179.035202 29.0 187.040298 21.0 191.034897 19.0 245.083603 26.0 271.060913 40.0 289.071991 872.0 451.083893 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332716 PEPMASS=359.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 190.0216 Da; putative annotation: N/A; putative formula: C7H11O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332716 SCANS=11177 51.4184 30.0 55.900902 26.0 56.120201 28.0 58.055099 28.0 82.349503 30.0 106.347702 28.0 106.823097 33.0 108.418198 32.0 116.3908 29.0 118.768898 31.0 119.948303 33.0 123.044899 235.0 131.503006 32.0 135.223007 38.0 151.039795 999.0 169.050293 590.0 173.457108 185.0 173.4664 65.0 321.097687 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332717 PEPMASS=616.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 437.3518 Da; putative annotation: N/A; putative formula: C27H43N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332717 SCANS=11178 59.012501 999.0 65.494797 155.0 71.012398 453.0 73.800201 153.0 75.437302 131.0 85.028198 164.0 89.022903 515.0 93.032898 164.0 101.023201 522.0 113.023201 283.0 119.033699 241.0 125.096199 228.0 179.055496 200.0 342.578186 165.0 436.716187 180.0 553.298706 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332718 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1218 Da; putative annotation: Lactitol; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332718 SCANS=11179 59.013599 207.0 71.013702 358.0 73.025597 17.0 73.029404 265.0 74.024597 101.0 75.027901 15.0 81.034302 35.0 83.013802 74.0 85.029404 88.0 87.008598 36.0 89.0187 26.0 89.0243 614.0 92.061798 19.0 95.013901 62.0 97.029404 255.0 99.008598 22.0 99.044998 17.0 101.017502 25.0 101.0243 695.0 103.0401 41.0 113.024399 999.0 113.032799 15.0 115.0401 81.0 116.035202 396.0 117.019096 48.0 117.038597 124.0 119.034897 136.0 125.0243 90.0 127.563004 12.0 131.034897 40.0 143.034805 237.0 145.050598 45.0 149.045395 15.0 149.395798 12.0 154.271606 13.0 161.045502 786.0 162.049896 19.0 163.061203 265.0 168.702103 11.0 179.056 269.0 180.060196 11.0 187.0327 13.0 189.041702 14.0 205.071899 147.0 221.067093 36.0 265.094086 19.0 314.468811 12.0 325.113586 21.0 367.123901 43.0 409.134705 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332719 PEPMASS=961.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 798.4036 Da; putative annotation: N/A; putative formula: C40H62O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332719 SCANS=11180 71.012398 224.0 72.991798 46.0 73.028 71.0 83.012398 36.0 85.028 59.0 87.007301 44.0 89.023003 352.0 91.368202 18.0 99.007401 19.0 101.023201 572.0 102.026398 36.0 103.038803 244.0 113.022903 81.0 115.038498 59.0 118.847801 18.0 118.874901 18.0 119.033798 213.0 127.038803 24.0 131.033905 150.0 143.033707 227.0 144.037094 19.0 145.050095 88.0 161.044495 44.0 163.060303 856.0 164.063507 145.0 165.064697 50.0 179.179092 19.0 205.071198 516.0 206.074493 65.0 207.075104 29.0 218.682297 22.0 247.081696 299.0 248.085907 95.0 249.087601 32.0 305.339386 18.0 307.102814 55.0 308.104614 47.0 325.114594 205.0 326.118408 92.0 327.1185 77.0 390.946411 18.0 475.400604 18.0 755.737793 23.0 915.459412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332720 PEPMASS=455.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 294.1675 Da; putative annotation: N/A; putative formula: C13H26O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:9510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332720 SCANS=11181 51.9249 67.0 55.6894 86.0 59.013199 189.0 61.4179 78.0 61.993 78.0 64.055298 85.0 64.909798 67.0 65.582298 73.0 71.013397 234.0 71.633904 75.0 73.028999 203.0 83.013496 142.0 85.029198 197.0 86.184303 86.0 91.912903 166.0 91.920197 74.0 100.2229 83.0 101.0243 498.0 103.954903 76.0 106.840599 77.0 111.584198 72.0 112.986099 90.0 113.024597 166.0 121.643501 79.0 131.035202 90.0 133.491898 76.0 135.585098 76.0 135.695908 70.0 142.620193 74.0 151.003601 147.0 152.022903 82.0 161.045502 234.0 171.654404 96.0 210.226593 82.0 263.149994 999.0 264.152802 130.0 291.548187 88.0 292.619904 77.0 292.636993 99.0 409.206512 511.0 410.212311 138.0 421.041107 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332721 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 134.1151 Da; putative annotation: N/A; putative formula: H10N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332721 SCANS=11182 50.400902 50.0 55.555801 55.0 57.2411 66.0 59.0131 220.0 64.085503 59.0 70.1175 79.0 71.013298 244.0 73.0289 69.0 83.049797 355.0 84.674599 69.0 85.029099 140.0 86.183296 59.0 89.024002 196.0 91.039902 68.0 91.914299 118.0 95.917297 59.0 96.362999 61.0 101.0243 306.0 110.848999 68.0 113.024399 231.0 115.920502 76.0 121.029503 389.0 122.546799 62.0 125.024399 74.0 130.944107 110.0 133.014496 91.0 135.081299 76.0 135.209198 70.0 144.748093 61.0 149.906998 59.0 161.045898 129.0 164.095398 64.0 169.014099 178.0 171.880096 63.0 202.971603 81.0 205.087097 695.0 213.055099 74.0 218.126297 73.0 227.068893 182.0 276.071014 87.0 291.557007 85.0 300.027405 97.0 305.101593 73.0 327.123688 999.0 343.212708 166.0 349.107208 445.0 369.386292 72.0 415.234985 203.0 416.238708 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332722 PEPMASS=346.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.9727 Da; putative annotation: N/A; putative formula: C3H2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332722 SCANS=11183 78.9599 816.0 92.026497 39.0 96.970497 444.0 134.606705 10.0 135.032501 604.0 138.981705 47.0 150.982193 112.0 192.992798 58.0 211.003403 212.0 347.042206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332723 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 198.0301 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_84.39:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332723 SCANS=11184 71.0177 11.0 89.0243 15.0 101.022797 42.0 113.023102 14.0 119.035301 19.0 143.034897 33.0 160.531403 12.0 161.045303 431.0 179.057205 187.0 221.066605 94.0 263.078308 87.0 281.088104 108.0 323.093903 15.0 341.10791 246.0 381.934998 11.0 383.119598 384.0 384.114807 11.0 425.126099 170.0 443.1427 148.0 503.160492 323.0 521.018005 14.0 527.18689 28.0 545.169922 588.0 545.241089 13.0 546.171814 19.0 587.184998 242.0 605.173828 27.0 605.195984 22.0 605.221985 27.0 665.20929 371.0 707.22113 999.0 749.224426 83.0 767.23468 34.0 827.266602 139.0 860.504883 32.0 862.939514 12.0 863.242676 968.0 863.314209 30.0 863.44928 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332724 PEPMASS=883.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of avicularin (delta mass: 450.1158 Da; putative annotation: N/A; putative formula: C19H18N10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332724 SCANS=11185 151.003494 33.0 255.030304 10.0 271.024109 24.0 287.055908 73.0 300.027496 476.0 301.035614 90.0 433.077698 999.0 449.109589 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332725 PEPMASS=347.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 198.0283 Da; putative annotation: N/A; putative formula: C9H13O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:4314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332725 SCANS=11186 52.8871 95.0 55.2346 103.0 59.012199 999.0 63.430801 113.0 71.012299 918.0 73.027802 108.0 83.012398 132.0 85.027901 360.0 87.007202 740.0 89.022697 909.0 101.023102 419.0 113.022598 851.0 125.023201 189.0 129.018005 147.0 131.033798 402.0 143.033493 542.0 147.028702 135.0 149.0439 203.0 161.044296 408.0 195.4021 103.0 200.639893 182.0 215.055298 135.0 233.065506 241.0 234.376099 107.0 293.084198 188.0 311.098602 436.0 319.80191 112.0 325.735413 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332726 PEPMASS=873.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 208.0559 Da; putative annotation: N/A; putative formula: C11H12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_65:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332726 SCANS=11187 161.0448 962.0 162.046494 457.0 162.052597 397.0 179.059799 447.0 281.088104 484.0 341.105194 573.0 341.111115 489.0 341.111115 583.0 383.099487 407.0 383.121185 560.0 443.135986 529.0 443.1427 389.0 443.1427 560.0 503.150604 489.0 503.157806 510.0 503.161285 394.0 503.161285 397.0 504.15979 484.0 504.174103 421.0 545.171875 510.0 545.175598 426.0 546.174072 520.0 587.179016 705.0 587.182922 602.0 606.19397 407.0 606.19397 484.0 665.208618 620.0 665.212708 439.0 665.212708 447.0 665.220886 397.0 665.220886 539.0 665.220886 999.0 666.200806 460.0 666.204895 475.0 666.229492 402.0 707.22052 457.0 707.228882 497.0 827.243225 479.0 827.252319 407.0 827.252319 673.0 827.27063 439.0 827.27063 465.0 827.27063 652.0 827.27063 723.0 827.279785 465.0 827.284302 444.0 828.267273 542.0 828.27179 384.0 828.27179 602.0 828.285583 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332727 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332727 SCANS=11188 57.0336 40.0 59.012798 215.0 71.012901 217.0 72.991997 49.0 73.028198 58.0 74.023598 79.0 75.007797 47.0 85.028297 133.0 87.007896 174.0 87.0438 38.0 89.023499 288.0 90.932503 46.0 99.007301 44.0 101.023499 203.0 111.007698 999.0 113.023499 159.0 115.002502 34.0 115.038902 41.0 117.017799 47.0 129.018097 121.0 131.033493 131.0 142.588699 33.0 146.958405 43.0 147.055405 71.0 155.117493 49.0 161.0448 71.0 171.076706 48.0 172.974899 61.0 173.008698 72.0 173.044601 49.0 173.092606 42.0 175.0401 57.0 177.041 41.0 194.778397 33.0 199.108398 148.0 203.055206 65.0 218.066299 45.0 219.070908 129.0 221.066299 82.0 245.061203 44.0 262.987 46.0 263.043304 60.0 263.076599 744.0 263.105103 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332728 PEPMASS=413.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 72.011 Da; putative annotation: N/A; putative formula: C5N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332728 SCANS=11189 59.012798 359.0 67.269997 66.0 71.012802 243.0 74.023598 449.0 81.116997 54.0 85.028503 103.0 89.0233 453.0 101.0233 276.0 101.192902 73.0 113.023399 163.0 114.055801 97.0 119.033997 100.0 121.864601 61.0 126.018997 180.0 127.049896 120.0 128.034393 999.0 131.033707 79.0 145.061401 72.0 149.044205 92.0 163.059998 92.0 167.046494 63.0 171.076904 192.0 182.044601 74.0 185.057297 79.0 200.055603 289.0 212.055298 131.0 221.374405 96.0 221.395798 103.0 223.082794 72.0 223.108398 214.0 230.066696 345.0 242.115295 100.0 251.104996 144.0 298.140503 178.0 413.204803 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332729 PEPMASS=261.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 67.9936 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-Blank_neg_2:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332729 SCANS=11190 127.074997 88.0 149.059402 24.0 167.067703 167.0 193.047195 999.0 211.057999 37.0 217.045395 14.0 235.055496 32.0 261.035309 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332730 PEPMASS=305.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 179.9999 Da; putative annotation: N/A; putative formula: C15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332730 SCANS=11191 57.034698 226.0 59.014 65.0 65.003197 24.0 69.034599 82.0 71.013901 20.0 74.025002 21.0 81.034798 73.0 83.014099 99.0 83.050301 21.0 85.0299 44.0 87.008904 54.0 93.034897 57.0 95.014099 68.0 95.050301 51.0 97.029602 97.0 99.045197 27.0 109.029602 291.0 121.0298 65.0 123.0093 59.0 124.016602 94.0 125.024597 999.0 125.032997 26.0 133.029404 35.0 135.0457 23.0 137.024506 307.0 138.033401 25.0 139.040207 233.0 149.061401 31.0 151.0401 24.0 157.146393 21.0 161.024704 57.0 161.060303 21.0 164.011703 57.0 165.016907 222.0 167.031799 132.0 169.023697 30.0 175.035095 38.0 177.050507 53.0 179.0298 253.0 191.062607 22.0 203.0233 38.0 204.026703 33.0 211.020096 70.0 217.198196 31.0 219.045502 185.0 221.025101 89.0 259.020599 27.0 261.040314 153.0 304.813904 37.0 305.021515 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332731 PEPMASS=585.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 242.1152 Da; putative annotation: N/A; putative formula: C12H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100779_neg:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332731 SCANS=11192 58.999298 11.0 59.013199 39.0 71.013496 21.0 71.426003 11.0 73.028999 189.0 91.921097 15.0 167.906006 15.0 181.0625 15.0 181.087708 16.0 193.068207 19.0 201.801193 12.0 211.076996 74.0 211.147095 15.0 241.109497 40.0 243.067703 51.0 269.082611 101.0 271.098389 38.0 271.40271 16.0 275.058289 29.0 343.080597 15.0 343.118805 999.0 349.466187 14.0 534.425415 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332732 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 71.0009 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E10:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332732 SCANS=11193 51.765099 161.0 59.010601 165.0 59.0131 999.0 62.542198 172.0 71.013199 530.0 73.606003 219.0 75.6464 185.0 84.0177 181.0 84.1735 175.0 89.024101 772.0 101.024399 267.0 142.935501 186.0 151.063293 207.0 153.948502 221.0 153.978394 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332733 PEPMASS=257.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 108.0245 Da; putative annotation: N/A; putative formula: C5H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332733 SCANS=11194 55.430099 78.0 59.0121 119.0 59.012501 353.0 59.012901 605.0 59.013302 757.0 59.013802 561.0 59.014198 309.0 59.014599 83.0 71.012901 73.0 71.013397 82.0 82.029503 72.0 82.030197 74.0 104.153999 73.0 111.007004 173.0 111.008102 291.0 111.009201 303.0 111.0103 193.0 111.011398 73.0 123.006104 185.0 123.007401 341.0 123.008698 484.0 123.010002 429.0 123.0112 261.0 123.012497 107.0 125.021599 91.0 125.022903 153.0 125.0243 272.0 125.025597 212.0 125.026901 101.0 143.064697 83.0 143.066299 75.0 149.256805 73.0 167.031998 76.0 167.034103 103.0 167.036102 93.0 177.658005 74.0 179.0336 73.0 179.035904 82.0 197.037506 108.0 197.0401 374.0 197.042694 699.0 197.045303 999.0 197.047897 874.0 197.050598 530.0 197.053207 216.0 257.232208 106.0 257.236206 240.0 257.240112 293.0 257.243988 213.0 257.247894 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332734 PEPMASS=402.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulfisomidin (delta mass: 125.873 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:QC_test_1:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332734 SCANS=11195 106.040298 26.0 121.063202 12.0 122.071602 19.0 196.018402 12.0 213.114502 54.0 236.049698 15.0 277.076691 999.0 402.94989 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332735 PEPMASS=395.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:9872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332735 SCANS=11196 83.049896 301.0 84.0532 28.0 91.913597 13.0 95.049896 25.0 109.029503 277.0 110.032799 18.0 121.029503 304.0 122.032799 23.0 146.938599 12.0 147.045105 53.0 174.956299 17.0 177.055603 39.0 190.928406 23.0 205.076996 13.0 205.086899 359.0 206.090302 46.0 217.087296 17.0 237.113098 237.0 238.116501 32.0 249.113007 18.0 327.123596 69.0 328.126495 13.0 359.149902 999.0 359.172913 21.0 360.15329 230.0 361.153412 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332736 PEPMASS=328.938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.9134 Da; putative annotation: N/A; putative formula: C2H3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332736 SCANS=11197 57.339298 28.0 57.3909 28.0 59.012402 248.0 70.028801 29.0 71.012398 89.0 72.162697 26.0 72.991798 28.0 74.023201 75.0 75.007202 70.0 78.210899 30.0 85.027802 369.0 87.007401 57.0 89.022903 223.0 95.012299 107.0 96.007698 32.0 99.007401 151.0 101.059303 57.0 103.001999 62.0 111.329597 28.0 112.936501 50.0 113.022697 999.0 114.933403 385.0 115.027702 62.0 116.926804 34.0 117.017303 54.0 129.017807 46.0 155.044693 95.0 157.011902 37.0 172.526093 30.0 174.991501 38.0 175.022797 279.0 186.990707 160.0 187.729996 30.0 205.001205 115.0 217.001404 57.0 217.240799 35.0 222.632095 43.0 247.011505 404.0 261.122101 38.0 268.049805 46.0 269.052795 78.0 290.96579 207.0 328.762512 124.0 328.938202 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332737 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332737 SCANS=11198 71.013802 367.0 71.016098 19.0 73.029404 72.0 83.013802 47.0 85.029503 152.0 87.008698 53.0 89.024399 458.0 93.034599 129.0 95.013802 44.0 96.960098 27.0 97.029602 32.0 99.008797 82.0 101.024399 467.0 101.028503 20.0 109.029503 91.0 113.024498 343.0 119.035004 237.0 121.029602 763.0 121.037102 19.0 123.045197 999.0 123.050697 29.0 125.024498 96.0 131.035095 53.0 137.024399 27.0 139.040207 22.0 143.035004 186.0 147.917099 30.0 147.926697 27.0 149.045502 22.0 153.019394 18.0 159.029999 20.0 161.045593 305.0 161.082001 19.0 179.056198 816.0 202.078796 354.0 202.095901 90.0 202.100601 49.0 203.056396 24.0 221.066803 254.0 239.092606 23.0 241.002502 34.0 245.066696 96.0 263.077209 82.0 285.098297 24.0 289.071411 19.0 305.087402 27.0 323.098389 664.0 341.109314 64.0 447.115204 32.0 447.150696 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332738 PEPMASS=513.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Praeroside III (delta mass: 90.0331 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096863_n:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332738 SCANS=11199 56.822899 82.0 58.246201 76.0 59.012402 999.0 69.033203 82.0 71.012398 804.0 81.582199 81.0 85.027901 86.0 89.022903 799.0 90.680901 74.0 101.022903 380.0 102.026398 95.0 113.023201 205.0 119.033096 174.0 170.169998 83.0 174.9552 91.0 185.082596 107.0 198.710403 79.0 246.090393 97.0 275.129791 112.0 319.119904 101.0 345.096588 117.0 425.18631 89.0 456.049286 114.0 512.187988 110.0 513.171082 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332739 PEPMASS=549.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 386.1586 Da; putative annotation: N/A; putative formula: C18H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332739 SCANS=11200 57.033001 14.0 59.012402 756.0 71.008499 16.0 71.012299 229.0 72.9916 26.0 73.023804 18.0 73.028 335.0 75.007301 12.0 85.028099 92.0 87.007401 92.0 87.043503 32.0 89.023003 382.0 96.968102 37.0 97.028 20.0 99.0439 53.0 101.023003 757.0 103.038696 346.0 111.043701 14.0 113.023102 40.0 113.299202 11.0 115.038696 140.0 119.033699 149.0 121.028 18.0 122.0233 25.0 124.051697 11.0 125.023102 35.0 127.038498 41.0 131.0336 166.0 133.101395 13.0 135.116699 84.0 143.033798 239.0 144.044403 16.0 145.049393 106.0 161.096405 39.0 163.060104 766.0 169.049606 11.0 175.096603 78.0 179.106796 681.0 197.0448 25.0 198.047501 16.0 205.070999 504.0 223.097107 999.0 239.056503 30.0 265.093597 21.0 343.096405 11.0 368.569611 10.0 369.134613 14.0 384.124115 10.0 399.144806 29.0 549.218689 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332740 PEPMASS=429.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 236.1052 Da; putative annotation: N/A; putative formula: C8H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332740 SCANS=11201 59.012798 558.0 68.544098 161.0 69.0336 169.0 71.012703 323.0 72.992104 819.0 73.028603 378.0 75.007698 333.0 80.9646 189.0 83.0494 165.0 85.028503 449.0 87.007599 684.0 87.044197 210.0 89.0233 183.0 95.049202 203.0 97.028503 223.0 99.008301 183.0 99.043999 313.0 101.023201 430.0 109.028198 321.0 111.044296 284.0 113.023201 332.0 113.727997 178.0 115.039497 224.0 117.018303 212.0 123.044403 269.0 125.023697 229.0 127.038597 209.0 128.033707 166.0 137.059998 334.0 137.251099 171.0 139.039093 190.0 139.076508 202.0 151.075897 287.0 153.055496 211.0 161.059906 240.0 163.076004 237.0 165.055603 312.0 179.070602 304.0 189.091797 223.0 195.064697 223.0 203.070404 197.0 205.087708 227.0 207.101898 181.0 211.059296 201.0 225.962601 303.0 235.098602 217.0 247.100204 169.0 353.126587 174.0 411.124603 179.0 429.135803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332741 PEPMASS=217.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 37.9728 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:4374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332741 SCANS=11202 50.4412 37.0 56.680401 29.0 59.0126 342.0 60.813702 35.0 71.012802 360.0 82.6614 32.0 88.039497 169.0 89.0233 999.0 90.026398 74.0 99.007599 99.0 101.023201 97.0 101.070801 108.0 113.023003 176.0 114.940201 32.0 119.033798 45.0 125.334702 37.0 128.034195 41.0 132.510605 39.0 143.035202 45.0 161.0448 52.0 172.096497 80.0 173.054901 40.0 179.055405 205.0 216.086304 67.0 217.028 84.0 217.083298 61.0 217.117798 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332742 PEPMASS=421.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 272.1631 Da; putative annotation: N/A; putative formula: C15H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096831_n:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332742 SCANS=11203 52.8307 110.0 56.750801 118.0 59.012501 771.0 71.012497 654.0 73.027901 163.0 78.957298 123.0 85.028198 174.0 86.480698 153.0 88.865898 130.0 89.023102 999.0 92.819099 134.0 101.023003 498.0 111.080002 199.0 113.0233 252.0 119.033798 466.0 131.034302 166.0 148.956207 208.0 149.044998 216.0 155.070694 392.0 165.054703 705.0 174.955399 224.0 191.0569 150.0 195.066406 252.0 285.0289 695.0 289.073914 298.0 309.066895 335.0 391.644012 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332743 PEPMASS=461.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 232.0206 Da; putative annotation: N/A; putative formula: C5N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332743 SCANS=11204 78.9589 83.0 96.969398 172.0 138.976898 103.0 211.0 550.0 213.007294 244.0 229.012497 864.0 230.019104 112.0 231.0159 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332744 PEPMASS=459.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 125.018 Da; putative annotation: N/A; putative formula: H-1N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332744 SCANS=11205 113.036003 71.0 124.008102 999.0 196.075806 87.0 214.084793 106.0 316.117706 146.0 334.133911 208.0 334.151093 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332745 PEPMASS=509.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin CollisionEnergy:102040 (delta mass: 266.0701 Da; putative annotation: N/A; putative formula: C8H10N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_02 (2):scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332745 SCANS=11206 56.573399 21.0 69.128304 13.0 71.989998 11.0 74.005798 45.0 116.927299 26.0 122.096397 10.0 156.084396 14.0 165.1026 11.0 166.087097 44.0 199.090103 10.0 200.074707 71.0 219.056702 16.0 219.074905 20.0 221.072693 25.0 243.080902 481.0 265.06311 999.0 509.151215 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332746 PEPMASS=541.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 37.8795 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC62:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332746 SCANS=11207 59.012199 195.0 59.9501 28.0 60.127998 36.0 62.209499 28.0 71.012299 274.0 71.500099 28.0 73.027802 121.0 89.023003 338.0 91.904099 30.0 97.027496 37.0 101.023003 275.0 113.022903 201.0 119.033501 198.0 141.802002 35.0 143.0345 39.0 161.044495 356.0 179.055893 326.0 180.058304 41.0 221.066299 170.0 243.001099 125.0 263.008301 218.0 273.783905 33.0 324.103485 35.0 340.997986 40.0 341.109589 64.0 425.128601 38.0 464.348907 35.0 469.000488 57.0 503.165192 281.0 504.167999 52.0 540.143616 346.0 541.136597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332747 PEPMASS=483.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 310.0902 Da; putative annotation: N/A; putative formula: C16H16N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332747 SCANS=11208 69.117401 44.0 73.0289 112.0 85.029099 92.0 85.991203 37.0 89.023697 144.0 90.414101 41.0 91.714104 43.0 93.033798 173.0 111.044197 137.0 117.018303 82.0 137.024002 82.0 148.753006 172.0 148.762894 66.0 155.033798 68.0 173.044495 999.0 173.547699 171.0 176.710403 43.0 189.002899 58.0 189.039307 353.0 275.5961 45.0 309.081299 311.0 473.814697 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332748 PEPMASS=673.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 492.2733 Da; putative annotation: N/A; putative formula: C28H44O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332748 SCANS=11209 55.5966 30.0 59.012901 585.0 69.451103 26.0 71.012901 328.0 72.992302 33.0 73.028603 288.0 74.394501 27.0 78.434998 26.0 83.013 57.0 85.028801 76.0 88.015701 29.0 89.023598 429.0 95.798401 32.0 97.0289 82.0 99.007797 34.0 101.023598 999.0 103.039398 115.0 107.889801 34.0 113.023499 256.0 115.038902 55.0 115.507797 30.0 119.034203 268.0 131.034393 73.0 143.034195 211.0 145.049896 42.0 149.576004 31.0 154.326706 27.0 161.0448 340.0 163.060593 201.0 163.537201 29.0 166.139801 28.0 179.055893 85.0 187.131104 35.0 202.7491 30.0 205.071198 159.0 217.045105 69.0 217.055405 32.0 247.082504 149.0 301.217804 63.0 303.509888 52.0 319.229401 42.0 382.199097 33.0 441.857605 33.0 463.26889 48.0 481.280792 273.0 513.165222 29.0 517.827576 29.0 627.339111 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332749 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 324.1057 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332749 SCANS=11210 55.284801 81.0 57.849201 71.0 59.012798 271.0 71.012802 177.0 72.992302 186.0 73.028503 312.0 78.527298 84.0 83.012398 83.0 85.028503 246.0 87.007698 263.0 89.023499 145.0 101.023499 287.0 113.023399 999.0 114.369904 76.0 115.0028 128.0 119.033798 221.0 131.034195 551.0 139.320297 76.0 146.580597 78.0 148.107498 80.0 148.186996 78.0 157.013397 307.0 158.545303 80.0 175.023895 627.0 289.28479 110.0 293.087585 326.0 337.077209 305.0 404.429413 81.0 434.93689 89.0 453.518097 92.0 517.14032 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332750 PEPMASS=962.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 642.5078 Da; putative annotation: N/A; putative formula: C38H74O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332750 SCANS=11211 126.091202 10.0 130.085999 36.0 161.095993 16.0 163.111694 508.0 191.106506 11.0 276.196686 61.0 320.186798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332751 PEPMASS=386.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 45.0182 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332751 SCANS=11212 71.0131 282.0 75.0084 21.0 84.8554 17.0 85.029198 28.0 87.008102 30.0 89.023598 520.0 91.652901 16.0 95.013298 32.0 99.007698 18.0 101.023598 226.0 109.744698 20.0 113.023499 173.0 114.583702 16.0 119.033997 203.0 125.023903 17.0 129.018906 26.0 131.034195 33.0 137.970795 15.0 139.505997 17.0 143.034103 53.0 149.0457 21.0 161.044205 61.0 173.541397 279.0 174.527695 18.0 179.054993 208.0 181.414093 16.0 182.4505 18.0 191.037506 29.0 191.055206 308.0 192.058395 211.0 193.059601 558.0 194.062805 202.0 195.049698 153.0 195.065094 178.0 341.107605 999.0 341.146088 16.0 342.110687 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332752 PEPMASS=729.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 365.1053 Da; putative annotation: N/A; putative formula: C17H23N3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332752 SCANS=11213 93.033997 143.0 114.037598 82.0 120.044601 20.0 123.044296 22.0 129.0121 59.0 132.020996 32.0 133.028793 146.0 148.039505 28.0 149.022293 115.0 152.082001 44.0 158.027405 20.0 172.039597 15.0 180.076904 31.0 191.045197 10.0 192.076904 266.0 200.058197 69.0 205.060898 43.0 206.027206 107.0 215.045303 12.0 216.053101 21.0 223.053696 147.0 231.063797 19.0 243.112793 189.0 249.032806 315.0 259.107697 13.0 286.1185 999.0 290.076996 23.0 320.105896 41.0 330.108093 204.0 364.095703 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332753 PEPMASS=324.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 95.4881 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:6687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332753 SCANS=11214 78.958702 777.0 96.967796 532.0 134.044403 323.0 138.975693 329.0 150.979599 274.0 211.002106 595.0 255.235794 506.0 270.26001 245.0 279.217102 249.0 281.247986 999.0 283.26001 376.0 284.282288 251.0 309.279602 262.0 313.250092 395.0 321.043091 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332754 PEPMASS=971.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 778.3765 Da; putative annotation: N/A; putative formula: C45H54N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent6:scan:9559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332754 SCANS=11215 67.985703 13.0 69.678299 10.0 71.012199 180.0 72.991402 599.0 73.027702 28.0 75.007103 100.0 76.148697 12.0 85.027802 238.0 87.007103 17.0 89.022598 95.0 92.191101 29.0 93.2705 15.0 95.012001 66.0 99.007301 27.0 101.022797 80.0 103.0019 195.0 105.183899 14.0 113.022797 759.0 129.017899 48.0 130.996994 87.0 131.033493 140.0 133.012299 57.0 152.994095 12.0 157.012894 48.0 163.022903 33.0 175.0233 160.0 177.039093 13.0 187.480103 12.0 192.019302 13.0 193.034103 999.0 205.034103 18.0 212.707306 13.0 240.014206 13.0 249.024902 30.0 281.246399 14.0 381.684113 14.0 390.945892 13.0 586.499817 13.0 788.85199 16.0 839.408508 299.0 872.940918 15.0 895.400574 23.0 971.413208 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332755 PEPMASS=389.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:4492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332755 SCANS=11216 57.0331 64.0 59.012299 34.0 71.012199 22.0 72.991501 20.0 75.0075 15.0 83.012199 11.0 84.019897 30.0 85.028 999.0 87.007301 12.0 92.107101 21.0 92.1129 11.0 103.002502 13.0 103.669601 10.0 129.018097 139.0 133.013107 13.0 135.0439 65.0 137.022995 18.0 147.028702 160.0 173.007706 20.0 179.0336 17.0 191.018906 379.0 197.044601 21.0 209.011597 19.0 209.029694 195.0 356.80719 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332756 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:12617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332756 SCANS=11217 42.627701 200.0 57.034199 215.0 59.014099 921.0 60.017601 351.0 71.014198 599.0 72.017502 246.0 75.008904 305.0 79.988503 212.0 85.029999 387.0 86.033302 360.0 87.009201 311.0 89.0242 339.0 99.009003 216.0 100.012604 209.0 113.024597 999.0 114.027603 930.0 125.899902 253.0 133.015305 189.0 150.042404 199.0 250.3461 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332757 PEPMASS=611.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 444.1424 Da; putative annotation: N/A; putative formula: C18H21N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:21592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332757 SCANS=11218 57.0331 28.0 61.9869 233.0 72.991898 29.0 81.033302 91.0 83.012398 52.0 91.917099 26.0 92.175598 28.0 93.033203 49.0 99.271202 25.0 100.1334 25.0 119.049103 122.0 119.946198 58.0 123.0438 284.0 124.048103 37.0 125.023003 253.0 138.020706 26.0 146.963501 29.0 151.002197 39.0 160.014999 26.0 167.021698 19.0 167.033997 807.0 168.037598 42.0 174.955505 36.0 178.431198 31.0 179.034103 91.0 191.945099 34.0 203.917999 50.0 208.936905 36.0 217.114807 29.0 273.051086 30.0 273.076996 999.0 274.080505 145.0 284.055511 30.0 338.894012 32.0 360.382111 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332758 PEPMASS=317.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 142.0266 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332758 SCANS=11219 57.033199 131.0 59.012299 507.0 69.724899 118.0 71.012299 381.0 72.9916 310.0 85.028 809.0 87.007103 148.0 89.022903 157.0 92.748703 132.0 95.012299 314.0 103.001999 212.0 111.007401 999.0 113.023201 561.0 117.017601 143.0 139.661499 149.0 141.017899 959.0 181.036301 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332759 PEPMASS=298.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 130.0632 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332759 SCANS=11220 69.292702 22.0 72.8778 32.0 78.539001 30.0 78.957802 56.0 94.028603 670.0 96.641403 27.0 109.015602 38.0 114.053802 33.0 120.044197 148.0 122.023399 79.0 124.0392 160.0 136.039398 153.0 138.054703 190.0 148.253098 28.0 150.054794 35.0 166.050003 216.0 168.029205 46.0 168.065399 999.0 189.041397 32.0 200.855606 35.0 208.070694 31.0 227.354706 43.0 254.104599 26.0 298.099609 92.0 298.13031 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332760 PEPMASS=519.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 344.296 Da; putative annotation: N/A; putative formula: C19H41N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_3_NEG_C18:scan:10570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332760 SCANS=11221 51.613701 30.0 57.034599 77.0 59.013599 251.0 71.013603 216.0 72.992996 132.0 75.008499 226.0 85.029404 498.0 87.008598 60.0 89.024597 70.0 95.013702 123.0 96.960297 28.0 98.7136 32.0 99.008797 55.0 103.003998 45.0 113.016502 59.0 113.0243 999.0 115.004097 73.0 117.019203 40.0 129.019196 48.0 131.035507 38.0 133.014297 74.0 157.014496 84.0 175.024994 266.0 178.290497 99.0 193.035706 54.0 297.281006 53.0 299.201508 82.0 343.191803 118.0 343.286591 836.0 348.3992 38.0 429.367706 36.0 457.319397 65.0 501.310486 70.0 519.320129 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332761 PEPMASS=647.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 154.0625 Da; putative annotation: N/A; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332761 SCANS=11222 59.012901 290.0 90.259903 267.0 105.517197 271.0 112.985703 417.0 132.299896 304.0 135.199707 337.0 169.014206 551.0 173.588501 336.0 234.683594 336.0 294.307587 361.0 309.113708 402.0 313.145386 456.0 331.156097 999.0 383.038086 368.0 493.208099 906.0 561.663086 331.0 595.754211 330.0 606.610901 326.0 629.751892 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332762 PEPMASS=627.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332762 SCANS=11223 51.564899 54.0 56.9981 62.0 59.013302 380.0 62.481899 67.0 71.013397 331.0 82.213898 64.0 82.681396 80.0 83.049896 233.0 89.0242 399.0 90.618301 65.0 91.912102 84.0 91.914703 92.0 97.447601 67.0 101.024399 174.0 104.401497 72.0 113.024597 166.0 119.035103 172.0 123.008904 671.0 123.746201 70.0 128.283005 75.0 133.371796 83.0 133.694 66.0 139.546906 62.0 141.019302 121.0 149.013504 80.0 151.003601 999.0 165.056 98.0 169.014206 114.0 173.386993 69.0 189.091995 437.0 190.095703 93.0 192.884506 82.0 295.134308 231.0 300.99939 155.0 301.0354 350.0 301.919312 79.0 327.12439 134.0 415.866913 90.0 447.145599 398.0 448.148804 118.0 587.708923 87.0 616.299622 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332763 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 216.1358 Da; putative annotation: N/A; putative formula: C11H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332763 SCANS=11224 53.8685 178.0 58.4454 173.0 59.013802 999.0 60.480499 163.0 71.013702 669.0 85.029701 285.0 87.108002 236.0 89.024498 530.0 91.458298 421.0 91.464104 521.0 101.0243 324.0 111.788399 201.0 112.209999 244.0 119.035202 245.0 120.454498 202.0 137.024704 713.0 158.424805 232.0 162.181396 224.0 162.984695 231.0 166.027405 431.0 179.056595 264.0 183.779694 202.0 217.046204 235.0 249.837601 253.0 267.76001 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332764 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332764 SCANS=11225 50.0098 53.0 57.0345 302.0 59.013802 283.0 59.016602 57.0 65.039803 73.0 67.018997 285.0 69.023003 64.0 69.0345 152.0 71.013901 608.0 73.029602 143.0 79.189499 55.0 81.034401 94.0 83.014 131.0 83.050201 170.0 85.029701 376.0 87.008797 231.0 91.459396 169.0 93.034698 999.0 96.960098 431.0 98.9561 607.0 98.962303 85.0 98.964203 67.0 99.009003 392.0 109.028999 75.0 111.008904 163.0 111.045197 126.0 129.019501 605.0 131.918304 65.0 163.184906 73.0 173.045593 406.0 191.057205 125.0 219.050995 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332765 PEPMASS=504.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 355.1631 Da; putative annotation: N/A; putative formula: C17H25NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E2:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332765 SCANS=11226 54.139801 111.0 59.0131 381.0 61.898499 114.0 69.804398 117.0 71.013298 344.0 74.368301 122.0 89.0242 716.0 90.046898 124.0 101.0243 188.0 113.0252 139.0 127.968102 127.0 131.034897 313.0 131.210007 158.0 138.923492 133.0 141.636398 138.0 149.044907 236.0 167.107803 999.0 168.509506 190.0 261.039215 145.0 462.025696 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332766 PEPMASS=615.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.1962 Da; putative annotation: N/A; putative formula: C33H28O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:9824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332766 SCANS=11227 59.014301 239.0 85.0299 311.0 88.694099 169.0 95.014099 213.0 113.024696 999.0 134.038101 519.0 135.045105 210.0 145.850906 163.0 149.061401 511.0 175.024506 388.0 180.111603 193.0 274.096893 229.0 289.119202 417.0 439.191406 497.0 496.289093 223.0 615.219116 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332767 PEPMASS=603.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 262.0241 Da; putative annotation: N/A; putative formula: C12H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_9_HILICneg:scan:14270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332767 SCANS=11228 45.541199 123.0 50.816002 152.0 59.014198 341.0 71.014 303.0 83.013603 132.0 89.025002 341.0 101.024696 261.0 113.025398 219.0 179.0569 163.0 219.764297 134.0 221.067902 596.0 235.501007 123.0 279.025787 210.0 545.17218 999.0 585.46167 133.0 603.121094 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332768 PEPMASS=711.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-5-methoxy-2,2-dimethyl-7-(2-phenylethyl)-3,4-dihydrochromene-8-carboxylic acid (delta mass: 356.1654 Da; putative annotation: N/A; putative formula: C20H25N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332768 SCANS=11229 123.007599 28.0 134.037094 15.0 137.024399 12.0 165.018005 26.0 175.074097 13.0 192.079102 63.0 207.065094 17.0 207.102295 496.0 224.066803 22.0 225.093796 27.0 227.102997 11.0 233.118301 54.0 237.094406 97.0 238.098099 48.0 239.107895 19.0 241.121307 40.0 253.124298 68.0 270.089813 15.0 278.130707 13.0 279.136993 29.0 293.154999 132.0 295.133789 32.0 296.138306 17.0 309.151886 153.0 311.164612 999.0 312.1716 15.0 325.143494 53.0 355.155212 863.0 356.154907 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332769 PEPMASS=549.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 167.0342 Da; putative annotation: N/A; putative formula: C7HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332769 SCANS=11230 59.012299 43.0 71.012299 65.0 73.027901 34.0 89.023003 141.0 92.662498 11.0 97.028198 38.0 101.016899 11.0 101.023102 189.0 113.023201 89.0 115.038696 11.0 119.033897 76.0 125.023102 11.0 131.034195 25.0 143.033798 40.0 161.044907 170.0 166.017197 999.0 167.020401 12.0 179.055496 135.0 221.066696 69.0 323.099091 26.0 341.982788 23.0 383.009796 29.0 383.122314 71.0 391.07309 11.0 503.162994 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332770 PEPMASS=215.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 78.0315 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S1_W1:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332770 SCANS=11231 55.019001 115.0 72.085503 220.0 86.024399 96.0 95.040001 252.0 96.044296 228.0 100.039902 207.0 109.040199 54.0 116.070702 501.0 122.049698 286.0 125.070602 607.0 129.1035 411.0 130.093307 177.0 137.074097 999.0 153.065094 128.0 169.059799 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332771 PEPMASS=777.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 450.2098 Da; putative annotation: N/A; putative formula: C33H26N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332771 SCANS=11232 54.1675 38.0 56.371498 41.0 59.013199 206.0 66.239403 36.0 70.7967 36.0 82.982399 51.0 83.049797 136.0 84.5271 39.0 90.441902 41.0 91.913696 78.0 93.420303 40.0 97.6745 41.0 109.029503 73.0 113.0243 47.0 121.029503 190.0 125.0242 51.0 136.121902 46.0 164.625702 46.0 166.840103 49.0 169.014206 57.0 194.532394 45.0 205.086899 492.0 206.0905 93.0 207.139008 71.0 225.149704 153.0 227.128601 482.0 269.139587 137.0 275.020996 41.0 287.149902 999.0 288.153412 99.0 300.997589 53.0 327.123688 542.0 328.127289 119.0 328.608093 47.0 329.160614 59.0 330.240997 43.0 389.180695 56.0 449.201691 66.0 610.268921 48.0 650.039673 60.0 763.043396 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332772 PEPMASS=219.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 26.9855 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_75_tech1-neg:scan:3468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332772 SCANS=11233 157.029602 11.0 158.036407 14.0 158.9263 21.0 173.003006 75.0 174.015198 759.0 175.002502 999.0 175.983505 84.0 176.938797 93.0 190.106796 16.0 191.151901 18.0 197.219406 17.0 200.103699 13.0 201.0121 15.0 203.141998 14.0 207.733398 40.0 218.042694 120.0 219.048798 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332773 PEPMASS=483.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 35.9786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332773 SCANS=11234 53.3727 12.0 59.014301 26.0 72.981003 14.0 73.030197 17.0 83.063904 16.0 101.0252 27.0 127.001801 22.0 148.910599 41.0 224.320602 12.0 259.371399 14.0 285.04129 22.0 297.042297 65.0 299.0578 42.0 320.130096 15.0 327.052399 999.0 339.054504 17.0 357.062408 276.0 369.063385 34.0 447.094391 428.0 447.174194 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332774 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 846.2407 Da; putative annotation: N/A; putative formula: C46H38N8O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332774 SCANS=11235 54.516998 25.0 55.915798 24.0 58.675098 23.0 59.012501 241.0 59.022999 26.0 61.9869 64.0 71.012398 263.0 72.914001 34.0 73.028 239.0 78.957603 88.0 80.553802 30.0 85.028198 34.0 87.007202 72.0 89.023003 435.0 95.012802 36.0 96.958603 69.0 96.968102 339.0 97.028 133.0 99.007599 38.0 101.023102 603.0 113.023201 186.0 115.038597 41.0 119.033798 274.0 124.440903 28.0 125.023201 140.0 143.033905 149.0 149.044098 31.0 159.029297 38.0 161.044495 499.0 167.019897 140.0 167.0336 33.0 179.054901 395.0 183.7341 32.0 221.066498 360.0 263.078094 39.0 383.120209 999.0 485.152191 286.0 545.172974 67.0 707.219177 41.0 779.95929 41.0 936.585876 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332775 PEPMASS=1226.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180037-02!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (delta mass: 921.0052 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3327:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332775 SCANS=11236 191.109695 211.0 192.116501 15.0 203.109695 30.0 261.188202 452.0 262.192902 54.0 305.177795 999.0 306.181305 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332776 PEPMASS=380.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DTyr-Val-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_3:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332776 SCANS=11237 51.4417 24.0 53.155102 21.0 74.023399 700.0 87.6157 22.0 118.0495 30.0 131.528702 21.0 173.091705 28.0 184.110596 33.0 186.124207 231.0 214.513596 21.0 261.123688 243.0 279.134399 37.0 292.167114 267.0 318.184113 49.0 330.685791 25.0 336.154297 999.0 337.161987 92.0 380.180695 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332777 PEPMASS=549.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 368.1466 Da; putative annotation: N/A; putative formula: C18H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332777 SCANS=11238 55.018398 15.0 57.034 22.0 58.005402 81.0 59.010399 26.0 59.013199 438.0 59.984501 18.0 69.033897 50.0 69.337196 14.0 71.013397 765.0 72.021202 17.0 72.992798 132.0 73.028999 264.0 75.033699 15.0 81.034302 27.0 83.013199 26.0 85.029198 234.0 86.000603 58.0 87.008499 275.0 87.044899 83.0 89.0242 185.0 97.029602 23.0 99.044998 73.0 101.024498 572.0 103.040199 195.0 111.044899 16.0 113.024399 56.0 115.0401 29.0 119.034798 77.0 121.455597 16.0 125.024399 40.0 126.5392 18.0 127.039803 27.0 131.035202 171.0 143.035202 124.0 145.050903 82.0 145.060699 19.0 161.097 26.0 163.061203 895.0 169.790298 16.0 179.107803 324.0 189.599899 19.0 205.071503 348.0 205.089798 29.0 208.430603 16.0 223.097595 999.0 265.091309 101.0 274.937897 16.0 303.069092 16.0 505.2258 19.0 549.218994 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332778 PEPMASS=555.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 78.0368 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.HWS3_neg:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332778 SCANS=11239 89.024597 57.0 113.024696 26.0 119.034798 60.0 149.045303 12.0 161.045502 28.0 165.055206 11.0 167.071304 21.0 179.056198 248.0 180.058807 19.0 256.110809 18.0 283.097504 10.0 284.106201 63.0 285.109894 10.0 295.098206 26.0 296.105408 103.0 297.112 58.0 311.09259 34.0 312.100403 515.0 313.103699 112.0 314.114014 35.0 315.123108 41.0 327.123993 999.0 328.127502 244.0 329.138611 86.0 330.142609 10.0 345.134003 13.0 377.160706 376.0 378.164215 92.0 379.166595 14.0 462.153992 34.0 463.154999 12.0 474.15329 37.0 475.156799 11.0 477.177307 263.0 478.179596 86.0 479.182098 28.0 489.177704 89.0 490.180603 28.0 507.187286 120.0 508.191315 46.0 509.200989 33.0 555.208923 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332779 PEPMASS=497.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Theophyllineacetic acid (delta mass: 260.0527 Da; putative annotation: N/A; putative formula: C10H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_6NEG:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332779 SCANS=11240 79.030098 22.0 136.051605 999.0 179.0578 35.0 193.073196 781.0 203.082993 20.0 225.064697 15.0 237.063202 758.0 251.114105 96.0 277.055786 63.0 396.104401 63.0 453.125702 37.0 497.115906 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332780 PEPMASS=605.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.2173 Da; putative annotation: N/A; putative formula: C22H35O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_5b_NEG:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332780 SCANS=11241 57.0336 287.0 57.2672 188.0 59.012798 726.0 61.544201 152.0 66.332298 164.0 68.263702 179.0 71.012901 506.0 71.0495 183.0 73.028603 291.0 75.811798 190.0 77.034401 156.0 78.917702 268.0 78.958 488.0 79.956398 289.0 80.916397 195.0 80.964302 342.0 85.028198 204.0 87.007698 291.0 89.023697 544.0 96.959297 800.0 97.028297 279.0 101.023499 600.0 111.909698 179.0 113.0233 453.0 116.927101 269.0 126.903999 182.0 161.045197 214.0 225.062195 274.0 225.0858 240.0 253.092499 287.0 269.317413 182.0 315.196106 388.0 330.222992 186.0 492.663696 176.0 493.132202 188.0 569.297729 999.0 605.271912 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332781 PEPMASS=397.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 228.0421 Da; putative annotation: N/A; putative formula: C13H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332781 SCANS=11242 57.034 33.0 63.023399 122.0 65.002701 65.0 83.013496 95.0 107.013901 227.0 125.024399 149.0 143.050201 13.0 151.003693 539.0 152.011597 15.0 161.060898 15.0 169.014099 45.0 171.045197 87.0 173.024002 19.0 174.032196 17.0 178.998596 999.0 187.039993 12.0 188.048294 14.0 189.055801 207.0 191.035004 287.0 199.039703 34.0 215.035004 17.0 217.050507 216.0 241.050995 11.0 243.029099 24.0 271.025085 64.0 369.060699 38.0 379.0466 14.0 397.056 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332782 PEPMASS=505.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 314.1201 Da; putative annotation: N/A; putative formula: C15H24O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332782 SCANS=11243 59.012699 29.0 71.013 37.0 85.028801 39.0 89.024101 32.0 101.0243 23.0 113.024803 15.0 127.039803 11.0 179.055298 16.0 191.055603 999.0 193.059998 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332783 PEPMASS=845.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:47:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332783 SCANS=11244 71.013901 491.0 73.029701 180.0 81.035004 44.0 83.014297 80.0 85.030098 51.0 87.009499 52.0 89.025002 350.0 89.030296 17.0 95.014702 16.0 97.030296 225.0 101.025299 726.0 113.025597 252.0 113.032799 17.0 115.0411 55.0 119.035599 148.0 119.812302 11.0 125.0252 44.0 131.035599 49.0 143.034698 132.0 159.029007 11.0 161.044495 999.0 179.054092 474.0 179.069702 12.0 182.376297 12.0 221.065903 339.0 263.078003 67.0 281.088196 42.0 289.762207 12.0 341.108612 56.0 383.119385 177.0 425.130798 22.0 460.983185 12.0 548.743103 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332784 PEPMASS=353.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 183.998 Da; putative annotation: N/A; putative formula: C3N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:8918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332784 SCANS=11245 111.0019 33.0 114.327599 33.0 115.0513 50.0 141.068802 220.0 151.057098 114.0 165.047394 79.0 169.065704 999.0 203.126999 88.0 223.0802 184.0 263.0755 100.0 353.163391 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332785 PEPMASS=553.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 356.1476 Da; putative annotation: N/A; putative formula: C20H25N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D9:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332785 SCANS=11246 53.590099 34.0 59.013302 61.0 61.710098 34.0 71.013397 92.0 76.024101 35.0 83.013298 45.0 101.024696 55.0 108.749397 42.0 111.009399 46.0 113.024597 83.0 121.0299 73.0 127.003502 61.0 136.988403 62.0 137.024994 249.0 138.032303 156.0 139.003998 68.0 153.056305 290.0 162.640701 45.0 166.998993 62.0 181.014694 193.0 181.0513 181.0 182.0224 443.0 182.058395 44.0 183.030304 172.0 196.038101 93.0 196.074203 738.0 197.045807 999.0 211.097702 733.0 284.572693 46.0 326.064697 115.0 341.088593 489.0 553.191101 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332786 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 219.0404 Da; putative annotation: N/A; putative formula: C9HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332786 SCANS=11247 71.012199 693.0 71.015999 46.0 72.015602 263.0 72.991302 48.0 73.027802 509.0 74.031197 150.0 81.033203 35.0 83.0121 158.0 84.015602 79.0 85.028 89.0 86.031403 40.0 87.007103 123.0 89.022697 686.0 90.0261 245.0 95.012497 72.0 96.015602 38.0 97.027802 312.0 98.025597 30.0 98.031197 207.0 99.007202 68.0 101.022697 999.0 102.0261 446.0 111.007599 28.0 113.022697 322.0 114.026001 195.0 115.038399 75.0 116.041901 42.0 119.033501 220.0 120.036797 116.0 125.023201 36.0 126.026199 60.0 131.033798 54.0 132.037003 36.0 143.033707 184.0 144.037201 170.0 161.044205 822.0 162.047699 786.0 163.048096 32.0 179.055099 455.0 180.058502 451.0 180.073105 39.0 217.029694 25.0 221.066193 261.0 222.069595 503.0 237.516296 26.0 263.076294 46.0 264.080414 185.0 282.091187 67.0 342.112488 301.0 380.08609 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332787 PEPMASS=566.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 417.3091 Da; putative annotation: N/A; putative formula: C22H43NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:4782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332787 SCANS=11248 51.271999 72.0 57.033298 72.0 59.012501 999.0 60.108002 77.0 62.872101 66.0 62.893299 72.0 71.012497 723.0 71.303101 107.0 76.670097 74.0 89.023003 733.0 90.742699 80.0 96.044197 81.0 113.023003 131.0 114.0541 100.0 131.0336 169.0 149.044205 282.0 177.478394 67.0 178.731506 64.0 293.782013 82.0 383.401001 76.0 474.625793 87.0 520.347412 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332788 PEPMASS=341.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 172.0109 Da; putative annotation: N/A; putative formula: C7H9OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332788 SCANS=11249 54.086102 28.0 54.4888 22.0 65.978699 24.0 78.628899 24.0 98.060204 26.0 106.933296 28.0 109.029198 58.0 110.101997 24.0 117.335098 26.0 121.775902 24.0 123.044899 382.0 130.656998 28.0 133.028793 44.0 136.393005 25.0 148.813599 22.0 149.023804 48.0 150.031906 130.0 151.039795 999.0 152.042404 31.0 153.055405 188.0 164.738495 23.0 173.458206 83.0 230.691696 27.0 243.066299 36.0 247.049194 24.0 255.066406 66.0 303.067688 53.0 303.087189 896.0 305.092712 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332789 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 424.1363 Da; putative annotation: N/A; putative formula: C33H16N2O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332789 SCANS=11250 68.997704 12.0 69.034103 18.0 71.013298 18.0 81.034203 16.0 85.029198 131.0 95.013702 132.0 108.021698 303.0 109.029503 193.0 113.024498 14.0 123.008797 105.0 127.040001 13.0 153.019302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332790 PEPMASS=383.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 204.0422 Da; putative annotation: N/A; putative formula: C11H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332790 SCANS=11251 58.005299 87.0 59.0103 32.0 59.013199 563.0 68.997597 618.0 71.013298 674.0 72.9925 103.0 75.008202 140.0 83.013496 27.0 85.029297 227.0 87.003304 25.0 87.008499 399.0 89.0186 46.0 89.024101 742.0 95.013802 58.0 96.992996 842.0 99.008797 90.0 101.024399 273.0 107.050499 29.0 113.024498 342.0 113.995796 883.0 115.003899 140.0 115.011299 26.0 115.020599 95.0 117.0345 79.0 119.034897 327.0 119.049797 94.0 121.029297 33.0 125.024597 37.0 127.003899 21.0 129.019897 22.0 130.3992 23.0 131.050293 47.0 133.029297 25.0 143.035202 64.0 145.029999 94.0 147.045395 133.0 148.990997 25.0 149.044601 27.0 157.014496 40.0 161.045502 72.0 175.039902 32.0 179.056 260.0 187.041794 23.0 203.035004 999.0 205.052597 82.0 240.986801 20.0 263.549805 20.0 277.056488 894.0 323.098785 27.0 383.098694 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332791 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 328.1675 Da; putative annotation: N/A; putative formula: C20H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098423_n:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332791 SCANS=11252 52.7047 73.0 53.247398 79.0 56.503101 89.0 59.012402 715.0 59.327099 116.0 71.012398 558.0 71.528801 83.0 73.281502 105.0 80.427902 95.0 85.027702 182.0 89.022903 417.0 101.023102 482.0 113.023102 221.0 119.033997 160.0 131.764297 89.0 162.332397 98.0 197.044998 105.0 345.171814 999.0 353.487213 109.0 370.861694 123.0 487.382111 105.0 507.227905 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332792 PEPMASS=599.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 446.1421 Da; putative annotation: N/A; putative formula: C17H22N10OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332792 SCANS=11253 61.987598 20.0 68.997597 16.0 69.034302 15.0 71.013397 18.0 81.034103 15.0 85.029198 111.0 95.013702 137.0 108.021599 289.0 109.029404 195.0 113.024101 16.0 123.008698 111.0 153.019302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332793 PEPMASS=493.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.0266 Da; putative annotation: Myricetin - 40.0 eV; putative formula: C15H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:3788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332793 SCANS=11254 54.240898 30.0 56.130501 32.0 59.013 85.0 59.679001 35.0 59.682598 29.0 61.239201 37.0 65.002602 44.0 71.013397 204.0 71.120003 34.0 72.895401 42.0 72.992599 265.0 83.013397 69.0 85.029297 166.0 89.024101 76.0 92.065201 42.0 94.050797 33.0 95.013901 76.0 99.359802 33.0 101.0243 89.0 103.003502 68.0 107.013901 206.0 109.029999 59.0 112.992996 37.0 113.024498 210.0 131.034393 65.0 137.024399 385.0 149.023895 74.0 151.003601 600.0 164.011902 81.0 169.014404 61.0 178.998901 389.0 193.014297 182.0 193.035095 718.0 201.018906 184.0 203.034607 104.0 220.337708 35.0 227.034607 104.0 231.029297 57.0 243.032501 42.0 271.024811 774.0 299.019501 999.0 317.029388 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332794 PEPMASS=989.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 810.2663 Da; putative annotation: Verbascose; putative formula: C30H50O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332794 SCANS=11255 50.979301 27.0 55.82 27.0 59.012402 249.0 62.364498 25.0 71.012299 236.0 73.028099 169.0 78.957397 43.0 80.358002 36.0 83.012604 49.0 87.007202 68.0 89.023003 439.0 96.958603 131.0 96.968201 277.0 97.028 122.0 101.023003 501.0 113.023201 172.0 119.033798 270.0 125.023102 170.0 143.033707 152.0 151.508896 30.0 161.044601 510.0 167.019699 47.0 168.577805 36.0 179.054993 371.0 221.065994 273.0 263.075592 47.0 274.454498 35.0 383.120087 999.0 430.718506 35.0 485.151794 294.0 545.169373 124.0 779.171082 40.0 871.384583 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332795 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1061 Da; putative annotation: Palatinose CollisionEnergy:102040; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332795 SCANS=11256 65.101799 249.0 66.975998 225.0 71.013702 551.0 85.094299 241.0 89.024597 834.0 101.024696 722.0 113.0252 373.0 156.808105 287.0 171.927902 276.0 175.089905 270.0 179.057404 999.0 192.145294 270.0 259.386597 286.0 286.915588 360.0 305.438202 305.0 311.898804 311.0 318.510803 292.0 383.126312 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332796 PEPMASS=272.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 79.8694 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:4130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332796 SCANS=11257 79.956802 37.0 79.957497 41.0 96.959198 54.0 96.960098 73.0 96.960999 61.0 96.961899 36.0 133.026093 34.0 133.027603 70.0 133.029007 109.0 133.030502 108.0 133.031906 69.0 133.033401 32.0 134.032898 70.0 134.034302 218.0 134.035797 392.0 134.037292 543.0 134.038696 458.0 134.040207 275.0 134.041702 106.0 137.022293 66.0 137.023804 103.0 137.025299 106.0 137.026901 69.0 137.028397 34.0 139.039902 32.0 149.057205 34.0 149.058899 63.0 149.060699 89.0 149.062393 77.0 149.064102 46.0 178.020996 45.0 178.0233 114.0 178.025497 189.0 178.027802 222.0 178.029999 159.0 178.032303 87.0 188.936905 33.0 188.939407 40.0 193.039795 32.0 193.042404 106.0 193.044907 359.0 193.047501 684.0 193.050003 999.0 193.052597 905.0 193.055099 560.0 193.057602 242.0 193.060196 66.0 273.003815 45.0 273.008087 56.0 273.01239 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332797 PEPMASS=583.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 420.2366 Da; putative annotation: N/A; putative formula: C23H37N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332797 SCANS=11258 55.724998 22.0 56.138401 20.0 58.0047 25.0 59.0126 454.0 67.551804 41.0 67.555496 78.0 71.012604 182.0 72.991699 48.0 73.028099 71.0 73.353302 22.0 85.028099 72.0 89.023201 341.0 95.185501 23.0 97.005798 25.0 98.870697 22.0 101.023102 196.0 103.038803 301.0 119.033897 143.0 127.038902 25.0 145.049301 85.0 163.060196 999.0 179.033096 20.0 179.054794 83.0 191.405701 21.0 211.1698 437.0 373.223297 217.0 375.239105 39.0 537.292114 35.0 552.873718 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332798 PEPMASS=361.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 198.1621 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332798 SCANS=11259 58.004601 59.0 59.012501 775.0 65.061897 13.0 67.934402 68.0 67.937698 24.0 71.012497 221.0 72.991501 53.0 73.028099 151.0 75.2649 14.0 85.028 128.0 89.023003 338.0 101.023102 307.0 103.038696 373.0 119.033798 132.0 127.038803 51.0 128.934799 14.0 144.848206 15.0 145.049301 59.0 163.059998 251.0 163.072693 22.0 197.1539 999.0 202.220795 12.0 215.163895 18.0 216.278305 17.0 236.753098 16.0 361.222992 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332799 PEPMASS=1135.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380641-01!5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid (delta mass: 561.341 Da; putative annotation: N/A; putative formula: C30H47N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3294:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332799 SCANS=11260 91.982101 14.0 98.024696 250.0 107.021797 27.0 114.056503 37.0 124.046204 24.0 126.093903 19.0 132.0634 23.0 153.106094 48.0 154.087494 20.0 155.115494 21.0 159.113403 16.0 161.034393 26.0 163.088699 26.0 179.084702 42.0 180.387497 15.0 181.098297 381.0 182.079407 22.0 183.113907 23.0 195.115601 20.0 199.112503 173.0 213.018799 19.0 217.1194 350.0 218.125 22.0 223.108994 42.0 241.121201 232.0 242.1203 37.0 255.132507 22.0 259.130402 208.0 260.136292 34.0 266.235199 13.0 283.81601 18.0 287.053009 67.0 291.196289 18.0 294.8414 27.0 314.163391 42.0 317.064697 34.0 332.180298 95.0 441.231995 81.0 442.235901 20.0 459.246704 146.0 534.208008 22.0 574.311523 999.0 574.511414 14.0 575.316101 190.0 575.42688 15.0 576.31012 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332800 PEPMASS=1275.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 638.2078 Da; putative annotation: N/A; putative formula: C30H35N6O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_BG6_01_3284:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332800 SCANS=11261 71.014702 14.0 95.014801 13.0 97.008301 14.0 113.025703 51.0 120.039902 11.0 132.023499 20.0 134.037796 64.0 135.044998 100.0 149.058701 32.0 152.045197 18.0 153.055496 135.0 160.0168 200.0 161.024597 144.0 175.039398 954.0 176.046494 64.0 178.034302 18.0 179.0354 26.0 193.050705 148.0 211.061096 43.0 235.087494 17.0 248.997406 15.0 269.0737 13.0 280.46109 22.0 297.104492 15.0 315.107391 45.0 426.974915 11.0 443.158112 14.0 461.162994 187.0 637.213074 999.0 638.218323 221.0 639.220703 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332801 PEPMASS=1103.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorogenic acid, methyl ester (delta mass: 736.2097 Da; putative annotation: N/A; putative formula: C33H36N8O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3060:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332801 SCANS=11262 127.037498 14.0 133.0271 16.0 135.044205 444.0 161.022507 146.0 179.0345 471.0 180.037399 48.0 191.0513 18.0 367.103394 999.0 368.10849 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332802 PEPMASS=479.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 300.0851 Da; putative annotation: N/A; putative formula: C16H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332802 SCANS=11263 59.012798 544.0 71.012703 627.0 88.039299 209.0 89.0233 903.0 99.007698 248.0 101.023399 893.0 113.023102 628.0 115.002098 270.0 119.0336 252.0 127.0495 286.0 128.034103 999.0 131.034302 244.0 142.739395 202.0 143.033997 354.0 154.061096 288.0 161.044403 879.0 202.464493 206.0 220.744003 191.0 221.066605 393.0 221.893906 275.0 229.156006 353.0 245.066299 402.0 263.075592 483.0 271.082092 327.0 281.8591 201.0 317.154205 252.0 389.144012 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332803 PEPMASS=463.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 136.1305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:10182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332803 SCANS=11264 50.026199 51.0 53.231602 43.0 54.0811 45.0 54.548801 53.0 58.884998 57.0 59.0131 71.0 62.280102 48.0 62.359501 59.0 66.107803 54.0 66.709099 48.0 67.044197 49.0 67.129799 66.0 76.322304 49.0 78.169403 79.0 80.432098 62.0 83.049698 446.0 91.039497 60.0 91.912102 88.0 91.914597 68.0 93.033997 57.0 100.560501 65.0 107.3283 62.0 109.029198 65.0 109.571999 66.0 120.856201 55.0 121.029198 403.0 133.539093 63.0 135.081696 76.0 153.091705 99.0 161.510406 57.0 171.102707 147.0 179.071396 78.0 201.113297 91.0 205.086807 772.0 206.090195 156.0 211.645096 67.0 218.422501 62.0 222.010605 67.0 227.069199 198.0 260.446198 64.0 273.747986 68.0 292.716492 75.0 309.029297 62.0 327.123993 999.0 327.142303 91.0 328.126892 235.0 343.212006 289.0 349.108704 306.0 350.110809 116.0 375.20639 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332804 PEPMASS=369.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 207.9941 Da; putative annotation: N/A; putative formula: C8H4N2O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332804 SCANS=11265 55.018002 32.0 57.0336 37.0 59.012798 530.0 61.987301 28.0 71.0093 12.0 71.012802 709.0 72.9916 15.0 73.028397 248.0 83.012802 94.0 85.028503 262.0 86.801102 12.0 87.007698 41.0 89.023399 398.0 89.122398 11.0 90.7313 12.0 95.012901 33.0 97.028198 16.0 99.007698 109.0 100.9328 25.0 101.023399 999.0 113.023399 522.0 114.0541 14.0 115.919998 76.0 116.927498 37.0 119.033997 196.0 125.023499 44.0 128.035004 26.0 129.018799 17.0 131.033997 50.0 143.033997 72.0 149.044403 14.0 159.029007 85.0 161.0448 354.0 179.055695 36.0 180.065598 39.0 207.087006 827.0 207.110199 24.0 223.077698 19.0 264.995392 12.0 267.098297 17.0 342.496307 13.0 369.038788 20.0 369.091614 24.0 369.139801 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332805 PEPMASS=595.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 416.18 Da; putative annotation: N/A; putative formula: C21H29N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332805 SCANS=11266 53.262901 86.0 59.012901 197.0 60.149399 78.0 69.644997 78.0 71.013 335.0 77.101402 84.0 85.028503 104.0 87.007599 112.0 89.023697 327.0 97.2276 79.0 101.023499 390.0 113.023499 238.0 119.034103 227.0 128.034607 326.0 131.034103 100.0 143.034302 109.0 146.974503 87.0 161.044907 442.0 221.065903 198.0 225.087708 999.0 245.066696 267.0 246.726501 95.0 263.076599 177.0 306.184113 89.0 306.216888 127.0 323.099091 152.0 357.033295 101.0 398.009888 91.0 433.1362 123.0 570.575195 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332806 PEPMASS=214.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 61.9547 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D92_NEG:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332806 SCANS=11267 51.142502 18.0 52.540001 16.0 54.217899 16.0 61.738899 15.0 65.476601 15.0 68.046097 15.0 79.956802 125.0 80.9645 27.0 81.952599 386.0 81.960701 38.0 82.960403 170.0 82.968697 25.0 90.857101 16.0 92.049797 23.0 99.0877 16.0 124.437698 18.0 132.044693 203.0 133.060196 18.0 133.065201 81.0 134.068405 999.0 148.778198 17.0 148.800903 27.0 173.470993 32.0 184.805893 18.0 198.993896 21.0 213.996796 207.0 214.006302 39.0 214.025208 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332807 PEPMASS=329.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methioninesulfoxide (delta mass: 165.0513 Da; putative annotation: N/A; putative formula: C3H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:5607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332807 SCANS=11268 60.974602 174.0 60.9748 280.0 60.975101 309.0 60.9753 210.0 60.975498 108.0 63.961399 91.0 63.961601 285.0 63.9618 523.0 63.962101 738.0 63.962299 632.0 63.962601 376.0 63.962799 137.0 72.008499 128.0 72.008797 192.0 72.009102 179.0 72.009399 107.0 76.969597 187.0 76.969902 320.0 76.9702 403.0 76.970497 303.0 76.970802 173.0 79.956398 184.0 79.956802 416.0 79.9571 664.0 79.957397 707.0 79.957802 468.0 79.958099 231.0 80.9646 169.0 80.964996 270.0 80.965302 280.0 80.965698 179.0 100.039398 173.0 100.039803 338.0 100.040298 500.0 100.040802 463.0 100.041298 285.0 100.041702 121.0 114.055298 115.0 114.055901 170.0 114.056503 151.0 114.057098 90.0 135.0448 110.0 135.045593 117.0 164.035706 111.0 164.036697 372.0 164.037704 698.0 164.038696 999.0 164.039703 871.0 164.040695 526.0 164.041702 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332808 PEPMASS=539.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.0044 Da; putative annotation: N/A; putative formula: C8H15N2O8P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332808 SCANS=11269 59.013901 319.0 71.013802 516.0 71.113098 55.0 71.586601 53.0 73.029503 196.0 83.013603 129.0 85.029602 71.0 89.024399 263.0 97.029297 161.0 101.024597 414.0 113.024498 168.0 115.0392 52.0 119.035004 107.0 143.034805 116.0 157.637497 60.0 161.031693 103.0 161.045502 999.0 179.050797 364.0 221.0457 221.0 263.040497 96.0 383.065796 514.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332809 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 324.1212 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B5:scan:3267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332809 SCANS=11270 54.132599 27.0 59.012402 339.0 69.032997 12.0 71.012299 205.0 73.028 93.0 81.033096 22.0 85.028 70.0 89.023003 163.0 97.028 29.0 101.022903 203.0 103.038597 206.0 119.033798 107.0 125.023102 251.0 127.038696 22.0 133.064606 85.0 143.033707 22.0 145.0495 47.0 163.060196 334.0 247.083099 58.0 289.093689 22.0 307.103699 999.0 308.107697 65.0 441.177094 299.0 442.179993 42.0 487.110107 11.0 487.182495 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332810 PEPMASS=623.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID (delta mass: 426.1883 Da; putative annotation: N/A; putative formula: C21H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66159_neg:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332810 SCANS=11271 53.841801 79.0 57.699299 86.0 59.013 515.0 61.467999 77.0 71.013397 227.0 74.802597 87.0 78.327202 155.0 78.332603 294.0 84.980301 80.0 85.0289 122.0 88.490898 89.0 89.023697 101.0 94.639801 87.0 95.014 98.0 101.0242 99.0 107.013603 111.0 117.086197 90.0 121.029602 865.0 123.008598 280.0 127.363403 87.0 136.989105 116.0 137.0242 274.0 138.032394 131.0 144.2211 100.0 153.055603 772.0 155.035904 94.0 182.0215 204.0 183.030304 148.0 193.475098 89.0 197.045593 999.0 239.054596 110.0 313.305908 329.0 313.347809 365.0 527.818726 106.0 623.22699 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332811 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332811 SCANS=11272 52.743198 24.0 53.427101 24.0 55.018101 59.0 57.0336 41.0 57.117802 27.0 57.806702 25.0 58.506599 25.0 59.013 365.0 70.732101 25.0 71.0131 603.0 73.028702 276.0 74.080299 27.0 75.242599 25.0 82.613503 30.0 83.013298 91.0 85.0289 370.0 86.138397 26.0 87.008102 34.0 89.023903 284.0 93.474701 27.0 95.013496 55.0 97.029198 60.0 97.361099 33.0 99.0084 91.0 101.024101 999.0 101.060402 72.0 102.027298 39.0 113.0243 377.0 119.034798 95.0 120.254799 31.0 125.024597 33.0 131.034698 39.0 143.034607 44.0 150.014603 39.0 159.029907 69.0 161.045395 298.0 169.014099 43.0 188.049301 29.0 239.448807 34.0 277.8685 34.0 283.162994 35.0 315.181213 200.0 352.899506 30.0 375.421997 34.0 423.337585 37.0 465.436005 40.0 477.234314 274.0 478.235901 93.0 508.076599 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332812 PEPMASS=493.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 234.076 Da; putative annotation: N/A; putative formula: C10H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332812 SCANS=11273 50.572201 15.0 50.940701 15.0 52.009602 14.0 59.013199 38.0 65.002998 15.0 69.033997 29.0 71.013 30.0 75.7659 18.0 83.013702 32.0 85.029297 18.0 88.636703 19.0 91.873398 18.0 97.029198 26.0 100.448196 18.0 107.013702 41.0 111.199203 20.0 116.928703 29.0 123.009003 84.0 124.016602 196.0 125.024399 761.0 133.029404 59.0 135.045105 76.0 145.029495 42.0 149.995804 409.0 151.003494 132.0 161.024002 155.0 167.992004 39.0 168.0065 764.0 169.014893 116.0 188.352997 22.0 211.026093 19.0 259.024597 263.0 310.343414 20.0 313.055511 70.0 331.0672 999.0 493.100891 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332813 PEPMASS=444.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 283.106 Da; putative annotation: N/A; putative formula: C13H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D2:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332813 SCANS=11274 50.3018 30.0 51.521801 24.0 59.013199 127.0 63.794701 29.0 64.0047 37.0 66.879997 27.0 71.013298 325.0 73.029099 132.0 83.013397 59.0 84.011101 247.0 85.029198 195.0 87.008301 43.0 89.024101 110.0 97.029404 34.0 99.008598 83.0 101.0243 480.0 113.024399 242.0 131.035095 378.0 138.367599 28.0 143.035095 68.0 150.955307 27.0 159.030396 80.0 161.046005 489.0 269.10321 999.0 285.054413 32.0 401.145203 116.0 420.577209 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332814 PEPMASS=347.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 154.0968 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:6431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332814 SCANS=11275 57.0331 172.0 59.009102 22.0 59.012299 349.0 71.012299 142.0 72.9916 146.0 73.027802 50.0 75.007103 45.0 78.957397 269.0 85.027901 282.0 87.007004 24.0 89.022903 110.0 95.012199 106.0 96.967796 111.0 99.007103 78.0 100.906403 18.0 101.000298 42.0 101.022697 103.0 103.001801 135.0 107.048103 36.0 112.983597 49.0 113.022697 824.0 115.001602 19.0 117.017601 23.0 123.079597 33.0 124.005898 21.0 129.017502 44.0 131.033401 91.0 133.012497 37.0 135.029099 32.0 141.014694 95.0 141.090195 371.0 141.102798 21.0 143.043304 28.0 157.0121 31.0 163.022293 20.0 170.0439 23.0 171.100998 207.0 175.022995 168.0 182.986603 42.0 183.002808 30.0 183.025299 26.0 185.079895 309.0 187.0047 140.0 189.0 173.0 193.033493 999.0 194.986603 16.0 210.999893 42.0 221.550598 19.0 347.03479 89.0 347.132904 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332815 PEPMASS=549.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 386.1345 Da; putative annotation: N/A; putative formula: C18H22N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332815 SCANS=11276 57.033001 12.0 58.004501 13.0 59.012402 882.0 67.053802 14.0 71.012398 288.0 72.9916 42.0 73.028 369.0 73.032097 19.0 83.012497 14.0 85.028 131.0 87.007301 446.0 87.043503 47.0 89.022903 441.0 89.028603 13.0 99.007599 11.0 99.043602 56.0 101.023003 826.0 103.038696 387.0 111.043404 14.0 113.022903 31.0 115.038696 159.0 119.0336 161.0 121.028297 18.0 124.0522 17.0 125.0233 47.0 127.038597 39.0 131.033798 197.0 133.100906 20.0 135.116592 97.0 143.033798 322.0 145.049606 122.0 161.0961 60.0 163.060104 699.0 179.106796 702.0 181.050003 10.0 203.071396 13.0 205.071106 474.0 223.097198 999.0 265.093414 17.0 351.087402 12.0 366.113098 15.0 369.099487 11.0 381.133392 52.0 384.120911 12.0 399.144897 31.0 401.162109 16.0 426.249603 11.0 549.219421 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332816 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 324.1062 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097031_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332816 SCANS=11277 52.095001 65.0 56.462399 60.0 57.466599 62.0 59.012402 218.0 61.9869 155.0 62.871101 71.0 71.012299 211.0 73.028 379.0 74.155899 85.0 75.007401 999.0 76.768501 76.0 85.028198 128.0 87.153801 79.0 89.023102 433.0 94.979401 146.0 96.958801 875.0 99.007401 100.0 101.0233 544.0 113.022903 163.0 119.034103 81.0 129.018097 229.0 131.033905 131.0 145.013397 181.0 149.268097 89.0 159.029404 134.0 161.044601 194.0 177.039703 621.0 197.136505 86.0 209.696594 80.0 371.258087 88.0 412.768005 87.0 519.15863 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332817 PEPMASS=269.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 33.0655 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_38:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332817 SCANS=11278 207.055298 712.0 208.0625 999.0 236.065903 236.0 236.073196 603.0 238.540207 292.0 251.093002 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332818 PEPMASS=497.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 268.0903 Da; putative annotation: N/A; putative formula: C8H16N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332818 SCANS=11279 78.960899 46.0 96.972504 51.0 138.978607 17.0 138.985596 17.0 211.003906 371.0 228.295898 21.0 229.016495 999.0 453.087494 70.0 497.126892 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332819 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 18.9946 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332819 SCANS=11280 49.979599 12.0 65.474899 12.0 69.034698 40.0 71.0504 92.0 92.937599 12.0 94.925301 13.0 104.463097 11.0 116.169701 11.0 121.0298 35.0 134.037506 16.0 140.465805 12.0 152.574295 12.0 175.498001 11.0 177.092606 36.0 184.878098 18.0 202.078705 999.0 202.886505 18.0 203.082596 125.0 218.400497 13.0 220.854202 14.0 220.976395 16.0 221.082901 125.0 221.118393 34.0 221.130203 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332820 PEPMASS=376.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 201.043 Da; putative annotation: N/A; putative formula: C4H7N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332820 SCANS=11281 57.032799 32.0 59.012402 255.0 63.960999 85.0 71.012398 88.0 72.9916 23.0 74.023201 64.0 75.007202 108.0 78.957397 31.0 78.984398 885.0 85.022301 19.0 85.027901 362.0 87.007004 54.0 89.022499 30.0 95.012299 127.0 96.967697 21.0 99.007004 170.0 103.0019 71.0 112.038696 31.0 113.022697 999.0 113.912003 15.0 115.001701 44.0 117.017403 71.0 120.043701 42.0 124.006699 17.0 126.638603 14.0 128.033401 15.0 129.017197 57.0 130.085403 20.0 157.011795 18.0 168.007996 46.0 175.022903 272.0 187.107101 15.0 187.385803 15.0 188.091705 68.0 189.024902 26.0 189.093994 58.0 200.036896 189.0 211.107101 23.0 211.999298 24.0 217.001099 15.0 218.003998 19.0 222.257095 26.0 226.206406 15.0 243.878098 25.0 261.844391 21.0 261.888 22.0 267.070099 15.0 279.855011 98.0 376.067596 472.0 376.153015 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332821 PEPMASS=366.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val-Leu (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332821 SCANS=11282 51.1884 21.0 55.376801 22.0 59.013599 20.0 73.040703 37.0 87.220596 19.0 96.675201 22.0 98.024399 27.0 102.871803 17.0 115.087303 35.0 116.0718 20.0 125.071701 22.0 127.087997 21.0 129.102707 22.0 130.087204 999.0 142.066101 164.0 143.118805 263.0 155.082306 200.0 157.134399 31.0 166.934692 23.0 185.165604 24.0 186.055298 26.0 201.123703 27.0 204.066299 22.0 242.186798 221.0 286.17691 882.0 300.155609 38.0 300.670685 21.0 330.165497 114.0 330.201904 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332822 PEPMASS=695.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 250.1519 Da; putative annotation: N/A; putative formula: C7H14N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332822 SCANS=11283 165.093903 204.0 195.067902 356.0 209.082397 999.0 263.129395 116.0 277.147308 580.0 309.00061 228.0 379.986115 70.0 389.990295 124.0 445.231689 930.0 459.235291 225.0 459.814301 52.0 548.974182 195.0 695.353088 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332823 PEPMASS=265.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 74.9083 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332823 SCANS=11284 57.0336 27.0 58.995201 16.0 59.013 57.0 71.013 21.0 73.028801 18.0 75.008003 17.0 79.956703 31.0 85.028999 136.0 87.008301 244.0 89.024101 25.0 92.927597 183.0 94.029602 14.0 96.959801 64.0 100.0401 20.0 101.0242 76.0 108.901901 121.0 111.008698 999.0 112.011902 87.0 113.023903 19.0 117.019302 31.0 119.034897 44.0 120.954903 16.0 122.952103 47.0 124.007202 109.0 129.019302 69.0 131.035004 17.0 132.886398 20.0 138.921204 20.0 139.0401 15.0 140.917999 21.0 145.014099 45.0 148.949493 29.0 150.947006 116.0 152.944794 16.0 160.932404 47.0 162.929504 15.0 165.056107 14.0 173.009094 60.0 178.942795 60.0 180.939697 15.0 187.108795 18.0 191.019699 848.0 192.022995 98.0 192.8741 14.0 193.037994 21.0 201.993805 19.0 215.139603 15.0 230.116302 20.0 265.092987 19.0 266.07019 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332824 PEPMASS=673.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 494.2895 Da; putative annotation: N/A; putative formula: C28H38N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332824 SCANS=11285 51.1595 84.0 51.224201 78.0 59.012901 484.0 60.056099 83.0 71.012901 411.0 72.677399 93.0 73.028603 232.0 89.023399 475.0 90.197098 88.0 94.109901 83.0 96.381104 90.0 97.028702 108.0 101.023598 999.0 103.0392 99.0 113.023499 343.0 119.033997 223.0 131.034302 114.0 143.034302 252.0 145.0224 104.0 161.044998 380.0 163.060501 213.0 165.186493 115.0 175.895996 89.0 192.816605 104.0 247.082504 198.0 259.668915 101.0 260.472809 94.0 261.635712 104.0 289.34201 99.0 303.502411 397.0 345.228607 225.0 366.694702 107.0 451.674896 98.0 481.286194 106.0 627.338013 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332825 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 226.1371 Da; putative annotation: N/A; putative formula: C9H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C11:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332825 SCANS=11286 51.663601 86.0 57.013599 73.0 59.013199 999.0 71.013199 216.0 73.888901 105.0 89.024002 362.0 101.0242 254.0 113.024498 184.0 119.035698 134.0 149.262207 83.0 152.916397 82.0 153.091904 204.0 161.045898 223.0 166.156799 85.0 168.043503 263.0 183.066803 252.0 194.069504 92.0 209.385803 87.0 215.161301 99.0 371.39679 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332826 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332826 SCANS=11287 87.008003 90.0 89.023598 604.0 95.013496 71.0 101.023499 999.0 101.031502 38.0 113.023399 943.0 115.0392 66.0 119.033897 397.0 119.049301 295.0 125.0233 100.0 131.034103 231.0 137.023407 291.0 143.033905 789.0 148.753494 61.0 149.044601 68.0 152.647995 32.0 161.044403 402.0 173.545898 140.0 178.982193 35.0 179.038696 55.0 179.054901 867.0 185.253403 30.0 188.427795 31.0 209.044495 71.0 246.550598 38.0 255.087494 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332827 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 66.0314 Da; putative annotation: N/A; putative formula: C2H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332827 SCANS=11288 51.891602 56.0 53.249699 52.0 54.3694 51.0 57.240101 70.0 58.384701 60.0 58.841 63.0 58.908001 56.0 58.995602 74.0 59.013302 58.0 60.3638 62.0 71.013397 123.0 72.992699 269.0 73.029099 144.0 74.9907 57.0 75.008202 597.0 75.077103 63.0 75.096397 59.0 81.034401 209.0 85.029198 153.0 87.008499 84.0 93.216904 61.0 93.612297 68.0 94.018501 62.0 99.008698 285.0 101.0242 78.0 105.967499 58.0 109.029701 163.0 111.008904 80.0 113.024902 85.0 114.0364 64.0 125.0243 999.0 126.027901 79.0 127.003799 84.0 127.040001 518.0 129.019394 228.0 132.909698 67.0 139.754807 68.0 143.035294 188.0 156.095001 68.0 161.045898 262.0 171.029694 975.0 174.915405 73.0 178.825607 76.0 199.836395 88.0 205.034897 556.0 237.062607 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332828 PEPMASS=248.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 79.0019 Da; putative annotation: N/A; putative formula: C4HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332828 SCANS=11289 59.012402 26.0 68.994499 18.0 72.007698 25.0 74.023201 40.0 78.917397 28.0 78.957497 25.0 79.955803 29.0 80.963799 39.0 89.022903 26.0 93.033096 25.0 96.958397 79.0 96.967796 59.0 98.023499 33.0 99.984703 185.0 101.023201 20.0 103.918701 21.0 107.048698 17.0 109.027702 16.0 112.038597 57.0 112.984001 56.0 119.048798 20.0 123.043999 36.0 124.005997 37.0 128.033493 159.0 128.946503 27.0 135.029404 61.0 136.033905 67.0 140.033905 47.0 143.970001 21.0 145.990204 40.0 151.0383 870.0 154.972 52.0 157.011505 15.0 163.038101 79.0 163.960403 34.0 167.019394 31.0 169.048798 422.0 170.044296 62.0 173.054993 16.0 174.058807 26.0 180.064896 999.0 181.069199 33.0 187.960495 28.0 188.984894 64.0 202.0466 219.0 204.980103 112.0 205.969406 51.0 247.8564 35.0 248.021805 21.0 248.053101 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332829 PEPMASS=539.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_7NEG:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332829 SCANS=11290 71.014198 90.0 73.029701 107.0 73.771004 19.0 78.686501 17.0 83.014099 42.0 87.009003 29.0 89.024902 190.0 92.928497 42.0 93.448502 17.0 97.030098 125.0 101.025002 363.0 113.025002 147.0 115.040703 29.0 119.035301 81.0 125.025101 33.0 131.035904 25.0 134.447205 16.0 139.410797 16.0 139.877701 17.0 143.035599 99.0 145.593903 18.0 160.843201 68.0 161.0466 478.0 162.839996 43.0 173.475601 38.0 179.057297 276.0 211.125504 18.0 216.273895 17.0 221.068298 291.0 227.186096 20.0 263.079498 49.0 281.088715 29.0 323.099915 22.0 341.111511 139.0 377.088287 29.0 383.122498 315.0 402.827789 19.0 425.132812 83.0 443.142914 23.0 503.165009 300.0 539.142395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332830 PEPMASS=357.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332830 SCANS=11291 59.012199 14.0 68.138199 21.0 68.141403 15.0 83.012199 11.0 83.048798 12.0 99.079903 14.0 112.050903 53.0 115.075203 11.0 116.927299 15.0 125.095802 41.0 127.111801 16.0 129.090607 11.0 139.110901 62.0 157.121307 11.0 171.101898 296.0 183.137695 10.0 193.121597 12.0 199.133606 19.0 201.112595 18.0 209.118607 14.0 211.132294 211.0 229.143295 122.0 293.21109 71.0 311.219513 217.0 325.203094 12.0 329.2341 999.0 357.156006 29.0 357.226501 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332831 PEPMASS=561.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 138.0105 Da; putative annotation: N/A; putative formula: C7H3FO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_37RM_BESC-351-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run911:scan:2442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332831 SCANS=11292 65.039299 11.0 71.013397 43.0 81.034302 48.0 83.049896 527.0 85.029297 11.0 93.034302 88.0 101.024399 26.0 107.050102 12.0 109.029404 465.0 111.045097 418.0 113.024399 37.0 121.029503 78.0 123.045197 757.0 125.024498 112.0 127.039597 12.0 137.024399 525.0 139.039597 11.0 143.035507 11.0 151.040497 22.0 155.035004 565.0 161.045898 66.0 164.011703 34.0 165.019806 19.0 173.045807 36.0 179.035004 25.0 187.039902 17.0 188.046799 13.0 203.071899 44.0 205.050705 23.0 205.087708 10.0 213.055298 92.0 231.066406 24.0 245.081696 57.0 271.060913 90.0 273.076691 21.0 285.098602 79.0 289.071899 603.0 299.077515 39.0 317.088409 33.0 405.119507 123.0 407.077515 33.0 409.095215 12.0 423.129791 214.0 425.087891 25.0 435.107208 42.0 449.111298 42.0 477.104004 22.0 517.170288 66.0 543.130188 12.0 561.158813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332832 PEPMASS=730.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 152.9661 Da; putative annotation: N/A; putative formula: C2H6NOP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332832 SCANS=11293 59.012501 39.0 61.9869 65.0 64.127197 10.0 64.130501 18.0 71.012299 15.0 92.174301 10.0 117.032997 53.0 119.945396 11.0 129.974792 17.0 173.023499 36.0 175.002808 62.0 269.046295 21.0 281.044708 14.0 282.053101 14.0 283.061096 61.0 293.045807 999.0 294.049286 181.0 311.055908 117.0 312.059387 20.0 314.042511 12.0 323.057098 21.0 333.037811 32.0 341.066406 16.0 395.009888 21.0 413.087891 180.0 414.094208 33.0 457.114899 10.0 577.156982 361.0 578.158875 106.0 661.11731 12.0 662.132202 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332833 PEPMASS=821.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 318.1216 Da; putative annotation: N/A; putative formula: C16H18N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332833 SCANS=11294 85.0271 101.0 89.029099 72.0 99.045601 269.0 101.026802 53.0 113.0261 334.0 119.030998 131.0 131.0392 56.0 141.055405 73.0 142.0298 89.0 143.032303 65.0 155.025299 49.0 161.047897 258.0 168.497604 29.0 179.058594 482.0 203.074707 107.0 221.068405 833.0 232.858002 87.0 248.059097 47.0 249.058594 93.0 263.076996 301.0 272.982086 48.0 287.084595 61.0 305.080109 78.0 323.09491 257.0 323.119293 323.0 324.094513 49.0 341.106812 264.0 342.244293 69.0 423.149994 158.0 485.1539 730.0 503.170197 331.0 507.303711 56.0 543.798584 53.0 585.194214 412.0 647.198181 999.0 647.307129 78.0 648.183716 112.0 651.978088 41.0 665.214478 246.0 668.123291 51.0 688.870605 51.0 699.828674 30.0 747.252991 751.0 748.258606 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332834 PEPMASS=901.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,5.beta.,9.Xi.)-3-((.beta.-D-Glucopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxy-19-oxocard-20(22)-enolide (delta mass: 46.0344 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8394:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332834 SCANS=11295 71.014603 18.0 83.015198 14.0 83.048798 11.0 85.029701 33.0 89.023804 35.0 95.013199 16.0 97.028198 12.0 99.007896 29.0 101.024002 143.0 111.043602 22.0 113.023903 122.0 115.042297 11.0 119.034203 48.0 125.023697 16.0 143.035599 45.0 149.043793 11.0 159.028397 45.0 161.044907 167.0 179.056107 80.0 263.075714 13.0 359.223114 16.0 387.218994 40.0 531.297607 265.0 532.303772 25.0 675.34198 40.0 676.34198 12.0 693.351624 323.0 694.352173 41.0 855.403015 999.0 856.409302 241.0 857.411804 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332835 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:8428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332835 SCANS=11296 50.702801 51.0 51.833099 48.0 52.9412 49.0 53.992901 55.0 61.667999 64.0 73.028801 130.0 77.642097 58.0 81.033897 84.0 83.049698 137.0 87.352203 65.0 87.564903 70.0 89.8246 67.0 93.034103 999.0 94.037399 116.0 96.021004 76.0 99.0084 78.0 111.044998 776.0 112.048203 69.0 113.060799 179.0 136.043503 65.0 137.0242 659.0 141.110001 63.0 152.980392 91.0 155.034698 434.0 157.942596 194.0 173.045303 462.0 180.975403 184.0 196.969894 131.0 224.965393 164.0 227.071594 228.0 231.571594 66.0 240.591293 66.0 242.9758 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332836 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salidroside (delta mass: 70.0079 Da; putative annotation: N/A; putative formula: C2H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:3657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332836 SCANS=11297 44.9967 160.0 57.032001 42.0 59.0135 403.0 61.986599 160.0 69.035301 42.0 71.009804 201.0 72.014 42.0 73.026497 80.0 85.027802 122.0 85.998596 42.0 87.0037 239.0 89.022202 999.0 94.998802 42.0 97.027199 160.0 99.007103 42.0 101.021103 384.0 111.0056 80.0 113.021004 452.0 119.034897 368.0 125.022301 80.0 128.030594 42.0 128.885895 42.0 129.018402 160.0 129.203598 42.0 129.350601 80.0 129.540894 80.0 129.6465 42.0 130.780304 42.0 131.035995 160.0 131.174393 42.0 131.372406 42.0 131.490005 42.0 132.458694 42.0 132.610794 42.0 141.013 80.0 143.037903 80.0 149.042999 42.0 161.041702 273.0 162.047302 80.0 171.033096 42.0 179.055801 122.0 207.066605 80.0 221.065399 80.0 242.988998 42.0 248.082504 80.0 249.088501 122.0 279.090698 80.0 309.101288 80.0 368.968811 42.0 369.122711 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332837 PEPMASS=683.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 338.116 Da; putative annotation: N/A; putative formula: C12H24N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332837 SCANS=11298 51.789398 54.0 77.0961 80.0 86.8647 64.0 121.028702 122.0 128.034302 79.0 160.859207 83.0 163.535202 82.0 165.054794 999.0 179.070694 526.0 201.052795 285.0 205.994904 68.0 345.134796 752.0 367.116913 768.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332838 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 278.1308 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E5:scan:937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332838 SCANS=11299 50.694401 375.0 51.054699 344.0 53.172501 378.0 57.033798 999.0 59.013199 906.0 67.230301 371.0 71.013298 495.0 89.024101 927.0 101.024002 592.0 113.0243 770.0 119.035896 493.0 128.244598 473.0 131.2332 494.0 144.853607 477.0 151.219406 465.0 295.133301 762.0 296.133514 843.0 400.652405 476.0 416.121796 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332839 PEPMASS=701.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 408.29 Da; putative annotation: N/A; putative formula: C23H41N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:4864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332839 SCANS=11300 71.012604 90.0 78.957603 22.0 92.662598 17.0 207.139206 16.0 220.147903 98.0 221.155304 566.0 235.135193 12.0 236.106003 999.0 237.113907 13.0 293.176514 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332840 PEPMASS=211.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-hydroxybenzoate (delta mass: 60.034 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332840 SCANS=11301 53.0228 17.0 57.036201 26.0 58.029999 147.0 59.0378 36.0 68.995598 39.0 81.021103 16.0 95.0271 23.0 96.009201 51.0 97.014198 109.0 98.023697 40.0 99.024597 93.0 107.064201 24.0 108.033302 24.0 108.065399 73.0 109.041496 73.0 113.071503 62.0 114.073601 100.0 123.019997 26.0 123.0252 39.0 124.018898 117.0 124.057198 13.0 124.075203 26.0 137.034103 41.0 139.0578 138.0 140.022797 90.0 149.071899 107.0 150.076004 222.0 151.049805 861.0 152.053299 999.0 153.071198 72.0 165.066498 75.0 166.069305 128.0 168.082306 68.0 168.093597 30.0 193.077393 122.0 211.057999 34.0 211.089493 492.0 211.104095 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332841 PEPMASS=632.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332841 SCANS=11302 59.013302 75.0 71.013199 87.0 73.029297 54.0 83.013496 16.0 85.028999 28.0 87.008202 10.0 89.0242 100.0 95.013603 19.0 97.029297 36.0 101.024399 121.0 113.024597 160.0 119.034798 36.0 128.035797 999.0 143.035004 30.0 161.046204 185.0 179.055206 97.0 221.066406 68.0 341.111206 17.0 383.121002 55.0 425.132294 30.0 503.160797 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332842 PEPMASS=811.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 642.1425 Da; putative annotation: N/A; putative formula: C40H22N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332842 SCANS=11303 57.033901 32.0 65.002701 23.0 81.034103 24.0 83.013603 105.0 107.014099 56.0 121.029404 11.0 124.016602 19.0 125.024498 568.0 139.039902 10.0 149.024796 15.0 151.003799 653.0 167.034698 14.0 168.006699 23.0 169.014297 230.0 175.003693 67.0 193.014603 25.0 211.025101 12.0 271.023285 20.0 287.019012 19.0 311.167603 10.0 316.0224 23.0 331.067413 999.0 358.359314 11.0 479.087006 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332843 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 448.1576 Da; putative annotation: N/A; putative formula: C17H24N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332843 SCANS=11304 55.0182 15.0 58.005299 61.0 59.013199 475.0 61.987701 11.0 71.013397 437.0 72.992699 116.0 73.0289 14.0 83.013397 37.0 85.029198 63.0 87.008499 48.0 89.0242 433.0 93.034401 22.0 95.013802 23.0 101.024399 617.0 113.024399 108.0 119.034897 999.0 121.065697 29.0 131.035004 24.0 135.0448 20.0 136.052399 11.0 143.034897 28.0 149.045395 74.0 165.055695 318.0 179.056305 27.0 191.056305 39.0 195.065903 111.0 209.066696 364.0 241.263901 12.0 243.942398 13.0 327.108185 121.0 357.118591 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332844 PEPMASS=391.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GALACTOSE 1-PHOSPHATE (delta mass: 132.0333 Da; putative annotation: N/A; putative formula: H4N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332844 SCANS=11305 59.012798 25.0 65.108498 13.0 71.012802 28.0 73.028503 14.0 77.114403 15.0 78.917999 76.0 78.957603 18.0 79.9561 23.0 80.915802 100.0 80.963898 32.0 84.673103 14.0 85.028397 25.0 87.008003 30.0 89.023201 14.0 96.959099 759.0 96.966202 20.0 97.761703 16.0 97.768204 15.0 98.954597 15.0 110.9683 14.0 110.9748 186.0 113.023697 70.0 126.903999 113.0 138.969604 54.0 143.033493 16.0 150.970306 33.0 163.075104 17.0 180.980606 19.0 208.121201 13.0 210.990997 35.0 224.950394 26.0 227.003296 14.0 241.002594 261.0 301.022888 64.0 303.136505 18.0 306.206299 14.0 311.726288 15.0 331.0336 43.0 390.65979 50.0 391.055115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332845 PEPMASS=745.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 566.3281 Da; putative annotation: N/A; putative formula: C31H50O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332845 SCANS=11306 58.102001 132.0 59.0131 777.0 71.013298 312.0 87.407402 158.0 89.023804 380.0 97.6007 147.0 101.0242 480.0 119.035301 264.0 165.561295 153.0 179.056305 360.0 201.4711 162.0 221.067093 279.0 293.044189 192.0 299.930511 172.0 323.517487 215.0 440.035309 162.0 550.963074 190.0 575.183594 234.0 699.380798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332846 PEPMASS=361.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 143.138 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_aH2O_NEG_3:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332846 SCANS=11307 56.267899 104.0 59.012901 159.0 78.522003 110.0 79.956299 142.0 80.070099 116.0 80.963997 138.0 104.0737 113.0 115.773003 124.0 142.009201 123.0 147.004898 141.0 166.691193 114.0 187.072403 146.0 201.129105 113.0 218.035797 496.0 218.061203 224.0 255.140503 140.0 271.134094 159.0 273.114288 131.0 273.148804 460.0 273.186005 400.0 299.164215 279.0 303.30661 146.0 317.139099 264.0 317.17511 886.0 361.089813 268.0 361.135895 121.0 361.167389 999.0 361.206512 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332847 PEPMASS=469.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 240.0969 Da; putative annotation: N/A; putative formula: C8H12N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332847 SCANS=11308 96.964302 33.0 100.041901 152.0 116.045799 36.0 116.060204 109.0 156.075607 127.0 159.066101 85.0 229.097794 999.0 253.078903 162.0 386.977386 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332848 PEPMASS=351.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 46.0165 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332848 SCANS=11309 243.094803 62.0 245.110901 103.0 257.108002 101.0 302.806305 53.0 305.127289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332849 PEPMASS=490.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 294.9983 Da; putative annotation: N/A; putative formula: C13H13NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332849 SCANS=11310 63.106499 14.0 64.901604 14.0 71.014397 34.0 72.9935 43.0 73.029701 17.0 74.245399 14.0 75.009399 127.0 75.392899 15.0 76.225899 13.0 77.784401 14.0 85.030296 305.0 85.894203 16.0 95.014702 106.0 99.009499 43.0 101.0252 39.0 102.1828 14.0 103.0047 17.0 113.025497 757.0 114.028603 43.0 115.029602 25.0 128.981995 15.0 129.020599 88.0 131.036301 38.0 146.228897 13.0 175.026794 154.0 176.029099 18.0 177.042297 193.0 193.037201 107.0 194.063004 54.0 195.053101 999.0 197.0578 19.0 222.439606 14.0 230.040894 34.0 232.037506 83.0 255.936493 15.0 266.018005 17.0 268.014587 441.0 270.011597 202.0 270.027008 18.0 293.994904 23.0 312.005005 179.0 314.001801 70.0 381.110596 27.0 490.055511 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332850 PEPMASS=464.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 289.949 Da; putative annotation: N/A; putative formula: C8H9Cl3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332850 SCANS=11311 55.018101 74.0 57.033798 160.0 59.010201 27.0 59.013 633.0 61.987499 103.0 67.018204 29.0 68.994797 75.0 70.903801 19.0 71.009499 32.0 71.013199 652.0 72.016701 30.0 72.992401 179.0 73.028801 34.0 74.024002 19.0 75.008202 481.0 83.013199 32.0 84.021004 33.0 85.028999 872.0 86.032501 75.0 87.0084 188.0 89.023903 99.0 92.082703 74.0 95.013397 191.0 96.959801 49.0 97.341003 19.0 99.008499 320.0 103.003197 48.0 112.985497 28.0 113.024498 999.0 114.028 35.0 115.0037 49.0 117.019203 100.0 129.019501 30.0 175.024704 262.0 182.687302 21.0 208.596405 24.0 229.993896 21.0 264.484192 26.0 288.940491 180.0 465.250488 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332851 PEPMASS=555.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylmethionine (delta mass: 278.0938 Da; putative annotation: N/A; putative formula: C10H18N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_20_metabolomics_neg:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332851 SCANS=11312 59.380402 72.0 75.860603 69.0 115.144897 78.0 128.034302 999.0 148.043198 314.0 167.081696 144.0 241.064896 141.0 259.074402 244.0 277.086212 180.0 366.61911 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332852 PEPMASS=408.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 188.079 Da; putative annotation: N/A; putative formula: C9H17PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332852 SCANS=11313 55.326 55.0 58.0298 113.0 59.013699 305.0 65.308899 60.0 67.2752 795.0 71.013199 67.0 89.024002 129.0 91.660797 73.0 100.040001 620.0 101.0242 318.0 106.245102 60.0 111.721603 62.0 113.071503 104.0 119.034698 59.0 143.045898 370.0 146.228195 58.0 155.182098 55.0 156.147003 63.0 157.061401 999.0 187.072601 549.0 240.949295 61.0 271.601196 68.0 274.605408 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332853 PEPMASS=475.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 282.2624 Da; putative annotation: N/A; putative formula: C13H30N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:7545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332853 SCANS=11314 63.984299 16.0 65.0019 17.0 69.765999 14.0 70.848 16.0 70.992401 13.0 78.957901 139.0 117.068298 15.0 133.028198 231.0 134.047501 16.0 138.953201 17.0 147.044006 30.0 152.995102 90.0 160.015594 157.0 175.038803 234.0 193.049698 999.0 193.0634 11.0 219.029205 48.0 224.267899 18.0 279.234192 19.0 281.248505 234.0 302.497986 18.0 304.450195 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332854 PEPMASS=667.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 324.135 Da; putative annotation: N/A; putative formula: C14H21N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097140_n:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332854 SCANS=11315 59.012199 452.0 62.5574 103.0 71.012199 296.0 77.547798 115.0 89.022797 535.0 99.080399 120.0 101.023102 184.0 102.717102 115.0 113.023201 199.0 145.085495 999.0 187.680206 133.0 239.092606 603.0 305.918304 118.0 326.119507 156.0 341.139587 297.0 583.1474 162.0 635.24408 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332855 PEPMASS=667.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 488.3512 Da; putative annotation: N/A; putative formula: C31H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097181_n:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332855 SCANS=11316 50.205399 208.0 51.2761 172.0 57.595001 187.0 59.012199 843.0 60.213799 174.0 60.997101 218.0 63.814701 191.0 71.012199 685.0 78.957802 182.0 85.028099 242.0 89.023102 999.0 101.022903 326.0 119.033302 416.0 125.0961 360.0 179.055801 344.0 335.928406 230.0 391.263306 243.0 429.914215 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332856 PEPMASS=443.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 250.0927 Da; putative annotation: N/A; putative formula: C8H10N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:12565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332856 SCANS=11317 134.037003 202.0 149.060196 56.0 192.476395 14.0 193.050293 999.0 194.054901 41.0 207.067307 26.0 249.075607 40.0 287.225586 22.0 443.138306 123.0 443.299103 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332857 PEPMASS=510.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 169.031 Da; putative annotation: N/A; putative formula: C6H7N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332857 SCANS=11318 71.0177 26.0 89.028702 15.0 119.039703 26.0 151.046997 72.0 166.998596 20.0 168.038498 178.0 168.0784 999.0 179.056702 79.0 228.025299 59.0 228.048004 65.0 228.063599 24.0 243.037704 86.0 244.040604 86.0 258.098999 13.0 288.074005 40.0 341.109802 752.0 510.188385 88.0 510.197998 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332858 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332858 SCANS=11319 53.7896 78.0 58.003899 114.0 59.012199 999.0 70.704399 111.0 71.012199 920.0 73.027901 182.0 75.823097 108.0 77.577301 119.0 85.027901 226.0 85.2397 95.0 89.022697 460.0 92.049599 185.0 95.101303 101.0 101.022797 620.0 108.020103 692.0 113.022697 148.0 121.5327 111.0 123.0439 862.0 130.413406 105.0 131.033005 132.0 206.057098 110.0 217.893295 113.0 221.080994 509.0 238.201401 111.0 249.016098 108.0 315.180389 166.0 345.133392 201.0 386.048004 127.0 423.179504 123.0 447.222107 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332859 PEPMASS=547.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 366.1314 Da; putative annotation: N/A; putative formula: C18H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332859 SCANS=11320 55.017101 13.0 58.0042 55.0 59.012199 999.0 71.012199 335.0 72.991302 17.0 73.027901 225.0 83.0121 45.0 85.027802 150.0 87.007202 88.0 87.043503 46.0 89.022797 325.0 97.027603 10.0 99.043404 10.0 101.022797 527.0 103.038399 268.0 109.027603 11.0 113.022903 39.0 115.038498 88.0 119.033302 142.0 127.038696 54.0 131.033401 51.0 143.033401 69.0 145.049301 73.0 163.059906 562.0 205.071198 46.0 247.082199 231.0 307.10379 79.0 325.113892 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332860 PEPMASS=411.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 234.092 Da; putative annotation: N/A; putative formula: C12H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332860 SCANS=11321 59.013699 149.0 61.988201 83.0 65.064499 58.0 71.013603 189.0 73.029297 339.0 75.008904 77.0 85.029999 102.0 87.008797 121.0 96.959999 155.0 98.749702 57.0 99.008797 86.0 113.0243 62.0 116.9282 101.0 129.019608 103.0 177.040497 999.0 191.108093 303.0 243.340805 62.0 255.840805 59.0 402.035187 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332861 PEPMASS=296.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332861 SCANS=11322 71.013802 17.0 72.009102 111.0 73.029503 28.0 101.024498 172.0 144.082001 24.0 147.045303 351.0 149.060699 14.0 164.071899 999.0 206.082397 34.0 236.093201 30.0 258.145996 18.0 260.092712 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332862 PEPMASS=294.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 115.0639 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_1_of_4_MeOHExt__Run17:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332862 SCANS=11323 54.145802 11.0 55.1399 14.0 59.012402 163.0 59.038502 12.0 59.867599 13.0 60.8381 13.0 61.476799 12.0 68.127502 12.0 68.366402 13.0 68.994301 153.0 71.012398 280.0 81.955299 13.0 85.7089 16.0 87.0075 16.0 89.023003 842.0 91.966202 15.0 95.327103 13.0 101.023102 79.0 112.984398 999.0 113.023003 120.0 113.987602 60.0 114.054901 187.0 119.033699 31.0 143.033905 28.0 161.044403 91.0 179.055206 269.0 190.658401 15.0 204.052795 16.0 212.867599 20.0 236.107605 25.0 277.34549 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332863 PEPMASS=689.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 364.1394 Da; putative annotation: N/A; putative formula: C17H16N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:8847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332863 SCANS=11324 64.735497 15.0 68.997002 27.0 69.852699 60.0 72.215797 14.0 78.957802 22.0 79.956001 29.0 96.7789 20.0 119.049103 80.0 133.064804 19.0 156.382004 13.0 170.003494 30.0 177.018707 21.0 183.011093 595.0 205.014206 17.0 207.029694 36.0 222.661606 19.0 231.065994 15.0 233.081497 38.0 247.061203 47.0 249.076996 130.0 289.993103 15.0 325.145111 25.0 325.184204 999.0 325.223999 23.0 358.314789 19.0 361.892914 15.0 389.219513 19.0 397.197693 19.0 439.24881 172.0 612.622009 17.0 689.330017 35.0 689.438782 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332864 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 76.0514 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332864 SCANS=11325 57.033298 81.0 58.004501 59.0 59.012501 999.0 60.187599 24.0 61.1553 24.0 69.032997 43.0 71.012497 585.0 71.6185 28.0 72.991699 57.0 73.028099 376.0 81.033203 57.0 83.012398 35.0 83.048698 68.0 85.028198 167.0 87.0439 86.0 89.023003 572.0 89.596298 37.0 91.038498 58.0 93.033203 104.0 99.044098 31.0 99.196098 32.0 101.022903 278.0 103.038597 85.0 106.297798 30.0 108.018997 184.0 111.0438 122.0 116.994499 62.0 119.033401 37.0 121.028397 123.0 121.038803 46.0 121.064796 45.0 121.0756 85.0 137.023193 116.0 137.059204 52.0 144.989502 57.0 147.065094 68.0 150.031006 38.0 164.994507 48.0 165.0186 44.0 165.028595 49.0 165.041306 575.0 165.054504 114.0 165.076294 719.0 165.090805 124.0 165.1026 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332865 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 85.0162 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-448-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run746:scan:5553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332865 SCANS=11326 59.0131 65.0 61.123199 15.0 62.044998 15.0 63.471901 17.0 63.886002 15.0 71.013298 101.0 77.689201 20.0 84.008797 613.0 87.008499 35.0 89.0243 194.0 89.880699 18.0 101.024498 106.0 113.024498 68.0 113.513603 21.0 119.035004 43.0 143.034805 37.0 161.045303 47.0 179.056107 309.0 221.066696 179.0 319.65799 22.0 323.097687 36.0 341.105988 32.0 372.569702 23.0 434.290192 21.0 503.161591 999.0 588.178284 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332866 PEPMASS=365.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 106.032 Da; putative annotation: N/A; putative formula: CH6N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332866 SCANS=11327 59.0131 30.0 71.013298 30.0 79.957199 24.0 80.964699 22.0 85.029198 11.0 87.008598 10.0 89.0243 33.0 96.959999 999.0 101.0243 17.0 113.024498 15.0 138.970703 364.0 168.9814 32.0 198.991806 286.0 241.003006 13.0 259.012909 425.0 365.054688 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332867 PEPMASS=631.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 104.0262 Da; putative annotation: 3-hydroxybenzaldehyde CollisionEnergy:102040; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332867 SCANS=11328 81.034302 54.0 83.049896 210.0 93.034401 47.0 101.024399 39.0 108.021698 12.0 109.029503 99.0 111.045197 15.0 121.029503 999.0 123.045197 77.0 137.024399 145.0 155.035202 80.0 509.145386 165.0 631.181274 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332868 PEPMASS=565.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 386.1213 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332868 SCANS=11329 50.630901 132.0 53.941002 127.0 59.012501 983.0 68.996597 253.0 69.033401 183.0 69.339798 999.0 71.012398 752.0 74.6716 127.0 85.028 287.0 87.8964 129.0 89.022903 454.0 92.698997 136.0 95.012604 186.0 95.048302 141.0 96.778603 337.0 101.023003 461.0 108.020302 178.0 113.022903 516.0 119.032898 193.0 121.027496 226.0 137.058304 183.0 137.580994 137.0 179.054901 253.0 183.759796 143.0 200.822205 164.0 223.060501 184.0 338.445312 159.0 403.124115 198.0 445.439789 138.0 533.507324 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332869 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:45:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332869 SCANS=11330 71.014 889.0 71.0177 42.0 72.993301 119.0 73.029602 51.0 75.008904 43.0 80.944702 19.0 83.014297 109.0 85.0299 251.0 87.009399 148.0 89.025002 999.0 89.030296 42.0 95.014503 123.0 97.030403 78.0 99.009804 43.0 101.025299 862.0 113.025703 616.0 113.520699 21.0 119.035698 472.0 125.025002 34.0 131.035599 39.0 143.0345 165.0 149.044403 46.0 161.044601 271.0 161.271698 19.0 178.9702 20.0 179.054199 303.0 197.343903 23.0 221.065506 204.0 263.079987 22.0 294.820496 23.0 305.089203 26.0 323.098114 144.0 367.973114 27.0 383.122314 27.0 485.151398 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332870 PEPMASS=337.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 94.0171 Da; putative annotation: URACIL; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Pulled_Sample_QC_180228000235:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332870 SCANS=11331 52.2752 11.0 78.959099 647.0 89.0243 30.0 96.959999 173.0 96.969498 18.0 110.025002 11.0 110.985298 567.0 111.019997 999.0 113.024597 12.0 146.939301 12.0 147.931 10.0 152.995804 175.0 164.035095 17.0 164.996399 20.0 210.948593 13.0 225.0168 23.0 294.038391 41.0 337.044098 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332871 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0491 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332871 SCANS=11332 59.012402 307.0 71.012604 384.0 71.016502 14.0 73.028397 195.0 81.033096 11.0 83.012604 42.0 85.028397 139.0 87.007599 34.0 89.023201 952.0 92.660103 25.0 95.012497 28.0 97.028198 124.0 101.0158 13.0 101.023499 999.0 113.023201 488.0 115.039398 43.0 119.033798 172.0 125.022499 15.0 131.034103 436.0 143.034103 107.0 149.0448 180.0 158.977295 44.0 161.0448 413.0 174.955795 103.0 179.056 185.0 191.054794 158.0 221.068207 72.0 225.035995 11.0 233.066101 67.0 294.097504 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332872 PEPMASS=298.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 209.1051 Da; putative annotation: N/A; putative formula: C11H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332872 SCANS=11333 55.698799 96.0 58.005798 85.0 59.013599 836.0 59.354198 74.0 68.767403 75.0 70.640701 75.0 71.013702 232.0 72.9935 101.0 89.0243 380.0 113.6334 95.0 122.0252 136.0 164.108505 126.0 194.1185 999.0 206.118607 353.0 224.382095 89.0 226.144501 507.0 254.139999 383.0 280.125092 105.0 285.747589 92.0 298.075714 212.0 298.134491 234.0 298.172394 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332873 PEPMASS=292.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Gly-Ser (delta mass: 44.0255 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_12:scan:5791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332873 SCANS=11334 74.023598 177.0 84.007896 15.0 85.039497 23.0 86.023399 19.0 87.055199 62.0 96.007797 12.0 99.055199 59.0 101.023399 26.0 103.049896 50.0 104.034203 433.0 113.034401 87.0 114.018303 14.0 117.065903 23.0 118.049896 27.0 125.034302 18.0 127.049797 12.0 130.086304 18.0 131.045105 277.0 143.044998 235.0 144.048706 22.0 144.076599 379.0 145.097397 34.0 154.061493 18.0 156.076706 317.0 157.080002 12.0 161.055496 145.0 173.055893 31.0 174.087601 77.0 186.088104 67.0 188.066605 209.0 191.066299 60.0 200.0672 76.0 203.066696 26.0 203.1026 107.0 205.082306 35.0 218.025101 14.0 218.077301 999.0 218.143097 13.0 219.080399 39.0 225.051193 13.0 226.054092 56.0 227.056702 19.0 230.077499 36.0 243.080597 16.0 248.088104 794.0 249.090607 34.0 256.065613 12.0 262.104492 48.0 273.089996 14.0 292.114288 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332874 PEPMASS=519.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 328.0952 Da; putative annotation: N/A; putative formula: C10H22N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332874 SCANS=11335 57.033298 51.0 60.9062 22.0 67.681396 128.0 67.685303 52.0 70.519699 24.0 71.012703 27.0 72.991798 27.0 77.936096 21.0 78.395798 24.0 84.020302 28.0 85.028198 999.0 86.980698 22.0 96.999298 44.0 111.007599 34.0 129.018402 195.0 147.0289 411.0 150.943497 23.0 164.392303 23.0 183.203506 22.0 191.019196 743.0 209.030502 127.0 223.075699 26.0 225.062897 29.0 226.689194 25.0 233.986298 26.0 249.697098 26.0 327.087189 27.0 519.114624 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332875 PEPMASS=782.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 601.3642 Da; putative annotation: N/A; putative formula: C36H43N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332875 SCANS=11336 58.004902 26.0 59.0126 361.0 67.6735 17.0 67.934097 92.0 71.012604 213.0 72.991699 19.0 73.028297 54.0 80.234802 16.0 85.028198 45.0 87.007698 29.0 89.0233 345.0 97.005402 23.0 101.0233 444.0 103.039001 208.0 113.0233 106.0 115.039299 54.0 119.034103 185.0 127.038399 23.0 131.034103 125.0 141.196198 17.0 143.034302 219.0 145.049698 69.0 163.060501 496.0 170.228607 21.0 200.417603 16.0 205.071503 414.0 205.089996 27.0 247.082901 112.0 307.103699 40.0 344.032806 18.0 431.342407 16.0 448.460785 18.0 736.430298 999.0 782.434021 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332876 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 102.0054 Da; putative annotation: N/A; putative formula: C4H7O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_27:scan:30344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332876 SCANS=11337 170.005997 574.0 172.015106 753.0 195.029694 492.0 197.018295 367.0 199.5215 280.0 200.020004 299.0 227.057999 999.0 229.037399 690.0 229.039795 680.0 271.040588 526.0 271.045898 376.0 271.048492 130.0 271.048492 608.0 271.048492 956.0 271.291809 420.0 278.035004 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332877 PEPMASS=1181.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 394.5467 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_GE5_01_3044:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332877 SCANS=11338 101.020599 49.0 107.017799 31.0 123.007896 60.0 124.012604 58.0 125.023201 405.0 126.028198 39.0 129.398895 29.0 139.002304 43.0 140.011002 29.0 141.013702 21.0 150.9991 25.0 151.017303 44.0 153.014297 44.0 161.019196 42.0 166.731201 27.0 166.996201 29.0 167.033295 22.0 168.0047 83.0 169.013 999.0 170.015594 54.0 190.975006 26.0 192.980698 31.0 193.038696 22.0 205.016296 25.0 211.027206 56.0 217.0186 29.0 221.040604 20.0 222.045898 30.0 235.021805 128.0 241.034302 47.0 251.053604 58.0 267.042999 37.0 277.033691 48.0 279.055206 28.0 295.047394 104.0 301.037811 24.0 313.055603 168.0 316.052185 23.0 447.060791 40.0 449.073303 69.0 450.119995 32.0 465.069214 326.0 466.067108 78.0 617.078186 254.0 618.075623 96.0 619.093079 41.0 785.260803 23.0 787.097778 835.0 788.105713 234.0 789.105225 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332878 PEPMASS=1139.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 570.1455 Da; putative annotation: N/A; putative formula: C23H30N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3184:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332878 SCANS=11339 83.013496 26.0 107.016602 16.0 125.024002 999.0 126.026398 23.0 151.003006 238.0 152.006897 50.0 165.0186 15.0 243.065002 20.0 253.057098 28.0 257.083008 47.0 261.44339 18.0 266.056213 23.0 273.079193 14.0 281.086212 15.0 294.044189 25.0 307.027405 27.0 310.048096 25.0 319.059296 26.0 322.049408 94.0 323.053986 24.0 325.072113 164.0 327.018494 16.0 328.156708 18.0 331.136505 14.0 336.0784 16.0 359.0961 19.0 361.062988 22.0 361.120605 15.0 373.14679 36.0 375.127197 50.0 387.127411 14.0 399.125793 17.0 404.088104 24.0 415.123993 67.0 417.135895 27.0 441.136505 36.0 443.113098 379.0 444.126007 47.0 445.14151 16.0 448.080902 23.0 459.144501 21.0 460.158112 23.0 483.112091 21.0 483.147797 34.0 525.159119 37.0 526.15863 27.0 551.121582 24.0 567.139404 21.0 569.14447 898.0 570.14917 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332879 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:7912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332879 SCANS=11340 59.013199 345.0 60.338799 48.0 70.983101 49.0 71.013298 620.0 73.0289 146.0 74.596298 51.0 76.241699 51.0 80.613297 50.0 81.525398 53.0 84.0905 45.0 85.029099 180.0 89.024101 888.0 91.912498 206.0 91.915604 92.0 93.495796 56.0 101.0243 560.0 112.071701 71.0 113.0243 400.0 119.034897 177.0 119.050201 937.0 120.053398 134.0 122.661301 56.0 123.008698 136.0 125.024399 482.0 131.034897 251.0 133.814606 52.0 143.092606 59.0 149.045502 551.0 151.003693 263.0 157.014099 68.0 161.045593 153.0 163.0401 112.0 169.014206 999.0 170.018005 59.0 170.331604 49.0 191.056396 69.0 269.103088 80.0 299.990601 175.0 300.998505 349.0 308.136688 59.0 316.0336 97.0 316.792999 61.0 325.09259 141.0 351.859802 58.0 429.912292 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332880 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 132.0635 Da; putative annotation: N/A; putative formula: C3H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:10132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332880 SCANS=11341 55.259602 60.0 56.494999 67.0 59.013199 917.0 61.071899 67.0 61.654701 68.0 61.843899 69.0 65.648903 66.0 69.906097 68.0 71.013199 97.0 71.085098 82.0 73.0289 148.0 74.897697 80.0 78.903 80.0 79.125801 69.0 83.049896 424.0 83.408897 66.0 87.0084 82.0 87.887901 67.0 89.024101 116.0 101.0242 469.0 101.158897 81.0 109.029503 76.0 113.024498 198.0 119.034897 146.0 121.029404 323.0 125.024399 84.0 139.076202 129.0 143.035095 218.0 175.773407 95.0 205.086807 693.0 206.090103 90.0 223.133804 680.0 224.137405 209.0 246.659897 84.0 267.124115 301.0 299.937714 100.0 303.337097 80.0 312.37149 87.0 319.149109 90.0 327.123688 999.0 328.127289 321.0 358.332397 87.0 393.56839 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332881 PEPMASS=917.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:1_16:0) - [2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9907 Da; putative annotation: N/A; putative formula: CH-2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_21.POOL.2:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332881 SCANS=11342 241.011398 24.0 255.233704 29.0 281.247803 33.0 283.266205 11.0 391.226807 15.0 553.276184 29.0 581.322327 10.0 835.530396 999.0 857.528076 13.0 917.523621 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332882 PEPMASS=393.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.184 Da; putative annotation: N/A; putative formula: C16H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B3:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332882 SCANS=11343 50.104198 27.0 50.780102 26.0 55.0182 42.0 57.033699 36.0 59.0131 280.0 60.189499 26.0 67.1745 26.0 67.391403 33.0 71.0131 591.0 71.0168 39.0 73.028801 264.0 79.956802 45.0 82.665703 27.0 83.013298 137.0 85.028999 308.0 85.6381 32.0 88.4729 32.0 89.023804 168.0 91.6894 36.0 95.013702 52.0 96.583099 29.0 99.008598 101.0 101.024101 787.0 111.081497 33.0 113.0243 479.0 119.035004 50.0 125.0606 46.0 143.035202 61.0 148.209305 32.0 159.030396 121.0 161.045502 553.0 161.058105 43.0 200.113907 35.0 294.73819 34.0 307.28891 34.0 314.128387 40.0 373.222595 999.0 393.195496 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332883 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 74.0354 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_03:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332883 SCANS=11344 52.588799 10.0 58.535702 10.0 73.027901 114.0 171.239899 12.0 188.346497 11.0 196.044495 11.0 196.075394 15.0 200.309097 13.0 200.326294 16.0 211.084702 38.0 212.056503 22.0 224.057495 24.0 225.065704 134.0 226.074097 44.0 227.081299 91.0 239.053497 22.0 239.081207 669.0 240.088501 25.0 249.641907 12.0 251.118103 16.0 253.095795 17.0 254.104797 131.0 267.112305 21.0 269.128387 999.0 269.156891 17.0 281.090515 42.0 295.107208 236.0 298.093689 63.0 313.117615 675.0 313.1492 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332884 PEPMASS=451.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 272.1147 Da; putative annotation: N/A; putative formula: C9H17N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332884 SCANS=11345 50.445499 139.0 50.661201 129.0 59.012798 614.0 61.987499 134.0 71.012703 520.0 82.130096 150.0 89.023499 999.0 94.2854 156.0 101.023804 188.0 113.0233 331.0 114.055099 308.0 119.033798 273.0 126.0186 526.0 127.0504 374.0 128.034698 976.0 154.060898 202.0 155.083298 154.0 179.056107 311.0 198.270401 147.0 211.108505 255.0 212.113098 160.0 222.732193 163.0 233.187195 162.0 293.133087 195.0 307.397705 149.0 316.152313 169.0 317.153595 437.0 361.181702 439.0 433.169586 267.0 451.201385 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332885 PEPMASS=236.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 59.9145 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332885 SCANS=11346 57.033501 44.0 59.012798 456.0 59.263802 13.0 68.997101 10.0 69.033501 29.0 71.012802 183.0 71.017197 11.0 72.991997 31.0 73.028603 29.0 75.007698 510.0 83.012901 21.0 85.028503 106.0 87.007698 145.0 89.023399 120.0 97.028503 66.0 99.007797 333.0 99.015404 11.0 101.023102 31.0 111.007896 39.0 113.023697 22.0 127.039299 27.0 129.018402 544.0 131.033997 46.0 141.018402 105.0 146.958603 22.0 159.029099 136.0 177.039795 519.0 195.050293 53.0 201.039993 117.0 219.050095 28.0 237.061401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332886 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 192.1514 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C1:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332886 SCANS=11347 57.034 181.0 59.013199 999.0 63.844101 161.0 70.138702 176.0 71.013298 633.0 72.7995 180.0 73.029099 446.0 74.085701 179.0 81.033897 220.0 85.029297 431.0 87.045197 237.0 89.0243 199.0 91.919403 301.0 95.597099 189.0 99.008598 282.0 99.0448 248.0 101.024498 698.0 113.024399 308.0 125.024498 192.0 125.097198 418.0 141.091995 399.0 159.266907 206.0 161.045593 230.0 162.475494 197.0 187.097397 476.0 217.108704 305.0 371.207306 911.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332887 PEPMASS=524.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 345.166 Da; putative annotation: N/A; putative formula: C14H19N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E10_Bell_pepper:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332887 SCANS=11348 55.017601 33.0 57.033501 25.0 59.012798 435.0 59.0158 23.0 60.016602 37.0 61.987099 25.0 71.013603 355.0 72.016899 33.0 72.991898 21.0 73.029198 98.0 83.013496 62.0 85.029503 130.0 86.032097 20.0 87.0084 29.0 89.024101 161.0 95.014099 30.0 99.008904 44.0 101.024101 282.0 102.027199 48.0 109.029404 56.0 113.0242 132.0 119.035599 41.0 121.029999 103.0 122.038399 132.0 123.039597 35.0 135.0448 24.0 137.024506 36.0 147.044998 62.0 148.049103 24.0 161.0233 22.0 161.060104 23.0 165.055603 320.0 166.059906 128.0 179.072098 85.0 180.074203 31.0 181.049301 20.0 191.071106 19.0 193.050293 22.0 314.145813 30.0 316.130493 22.0 329.138489 24.0 343.153687 32.0 344.161987 56.0 346.144592 64.0 347.1492 108.0 348.150787 22.0 361.167297 559.0 362.171906 999.0 523.216187 109.0 524.217102 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332888 PEPMASS=369.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 202.0996 Da; putative annotation: N/A; putative formula: C13H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:7434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332888 SCANS=11349 55.4519 11.0 57.0341 24.0 61.988201 17.0 69.9347 45.0 71.013802 12.0 81.0345 153.0 83.013702 97.0 107.013603 23.0 123.045197 324.0 124.016602 21.0 124.048599 18.0 125.0242 130.0 131.074997 16.0 146.686493 18.0 151.003403 123.0 166.0271 88.0 167.034805 822.0 167.049194 32.0 168.037994 55.0 175.556702 15.0 179.034805 37.0 189.092606 14.0 193.087006 27.0 200.084396 87.0 215.1073 33.0 235.036606 16.0 279.941315 16.0 367.120087 31.0 368.119904 18.0 369.097992 27.0 369.133911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332889 PEPMASS=744.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 403.1795 Da; putative annotation: N/A; putative formula: C26H21N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332889 SCANS=11350 73.0261 16.0 89.020401 19.0 97.026703 14.0 101.022003 67.0 143.032196 56.0 144.035706 13.0 161.044601 999.0 162.0466 236.0 179.054993 278.0 180.058807 54.0 263.074799 61.0 264.078705 35.0 281.086609 25.0 282.088898 12.0 341.109985 356.0 342.11261 230.0 401.129395 10.0 402.129303 10.0 684.239197 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332890 PEPMASS=685.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 524.8796 Da; putative annotation: N/A; putative formula: C14H7NO13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332890 SCANS=11351 44.997101 11.0 59.012901 39.0 71.012703 43.0 73.025902 66.0 74.033401 15.0 81.031998 12.0 83.011101 28.0 87.007004 13.0 89.022903 108.0 90.0242 18.0 97.027901 58.0 98.0327 25.0 101.020401 226.0 102.027199 67.0 103.026199 34.0 113.024803 22.0 115.0373 32.0 119.034203 53.0 120.0345 10.0 143.033905 133.0 144.037399 80.0 145.037598 41.0 161.044601 999.0 162.046707 444.0 163.048294 249.0 164.051193 67.0 179.055099 355.0 180.057007 164.0 181.0616 137.0 182.061493 38.0 263.077515 58.0 264.079102 50.0 265.078094 42.0 266.088104 16.0 281.091797 10.0 283.093506 17.0 341.108185 51.0 342.115997 45.0 343.112305 51.0 344.115295 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332891 PEPMASS=569.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 390.261 Da; putative annotation: N/A; putative formula: C24H40P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E1_385:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332891 SCANS=11352 55.017899 119.0 56.084099 109.0 59.013 999.0 71.0131 682.0 71.180702 121.0 73.028702 346.0 83.013298 178.0 85.0289 253.0 87.057098 144.0 87.383904 136.0 89.024101 262.0 101.024002 980.0 113.024399 407.0 127.739098 129.0 128.035202 327.0 139.036697 127.0 159.0298 130.0 161.045898 303.0 162.971893 133.0 203.033096 150.0 209.887894 147.0 286.661285 163.0 293.565094 164.0 313.699188 148.0 347.2435 530.0 395.102386 138.0 509.296692 959.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332892 PEPMASS=838.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 659.5031 Da; putative annotation: N/A; putative formula: C42H65N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332892 SCANS=11353 59.012501 235.0 71.012604 176.0 72.415604 16.0 78.957802 38.0 89.023201 473.0 101.023201 300.0 113.023102 118.0 119.033997 197.0 131.034195 19.0 143.034393 117.0 149.044495 21.0 152.995193 28.0 160.503296 18.0 161.045303 96.0 179.055496 205.0 184.362106 15.0 250.192093 16.0 283.263489 124.0 311.361511 16.0 331.263489 26.0 419.255096 434.0 437.2659 124.0 467.257294 92.0 474.399811 17.0 538.016785 15.0 660.854797 18.0 676.661804 161.0 724.068481 36.0 751.527283 999.0 751.665527 32.0 788.651184 23.0 838.555481 280.0 838.71051 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332893 PEPMASS=444.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 265.095 Da; putative annotation: N/A; putative formula: C13H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H7:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332893 SCANS=11354 59.013199 439.0 60.832401 191.0 64.811897 173.0 66.910004 199.0 71.013199 805.0 73.029198 272.0 80.945198 207.0 84.011299 297.0 84.338501 226.0 85.028999 224.0 89.024101 751.0 99.008797 317.0 101.024498 999.0 113.024498 246.0 134.248001 195.0 161.046005 746.0 199.034195 206.0 233.067398 292.0 269.104706 639.0 270.751007 233.0 286.917694 211.0 297.891113 199.0 299.810791 213.0 401.147186 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332894 PEPMASS=344.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 183.8828 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:5590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332894 SCANS=11355 53.395302 44.0 54.9855 47.0 58.0564 50.0 59.013302 99.0 64.246201 48.0 71.013496 453.0 73.029099 99.0 81.073097 49.0 85.029297 144.0 87.044899 60.0 88.4254 48.0 99.008698 65.0 101.0243 411.0 102.875 47.0 109.348 59.0 113.024399 293.0 113.2603 48.0 116.906898 58.0 118.903999 196.0 135.066101 69.0 142.258499 54.0 143.034805 71.0 159.029602 142.0 161.045502 999.0 165.091904 62.0 189.040207 235.0 197.794601 60.0 209.080704 63.0 280.982208 140.0 301.465088 51.0 306.955414 86.0 308.951996 300.0 344.927094 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332895 PEPMASS=537.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 358.1065 Da; putative annotation: N/A; putative formula: C20H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097049_n:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332895 SCANS=11356 50.6521 74.0 50.781799 83.0 59.012402 999.0 66.955498 80.0 70.057404 87.0 71.012299 468.0 73.028 176.0 78.795998 90.0 85.028 156.0 89.023003 560.0 89.335899 100.0 101.023003 528.0 103.038803 165.0 113.023003 211.0 119.033798 325.0 125.023201 272.0 137.523804 103.0 148.729004 121.0 163.059692 166.0 183.064896 93.0 191.364304 106.0 200.961304 94.0 303.601807 119.0 307.10379 116.0 324.335114 117.0 342.077209 119.0 357.098114 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332896 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 264.0847 Da; putative annotation: N/A; putative formula: C5H13N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332896 SCANS=11357 57.033699 394.0 59.012798 514.0 71.012703 491.0 72.992203 382.0 73.028603 630.0 75.007599 298.0 75.863701 202.0 83.013 393.0 85.028603 582.0 87.007698 429.0 89.023003 438.0 97.028801 206.0 99.007797 533.0 101.023201 718.0 103.0028 237.0 111.008698 305.0 113.0233 358.0 123.044098 304.0 129.018707 767.0 160.8423 258.0 177.039902 228.0 195.629501 250.0 220.778397 999.0 246.722794 241.0 289.052002 259.0 303.159912 262.0 396.839508 238.0 441.112915 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332897 PEPMASS=499.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 338.1909 Da; putative annotation: N/A; putative formula: C21H27N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_21:scan:3391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332897 SCANS=11358 50.358501 26.0 50.360901 28.0 56.1399 22.0 59.012798 106.0 65.784798 22.0 68.994598 30.0 71.012703 241.0 72.991997 24.0 73.028397 109.0 75.007401 91.0 75.437302 19.0 79.956001 40.0 80.963699 28.0 83.012497 65.0 85.028297 158.0 87.007301 59.0 89.023201 167.0 95.012299 53.0 99.007004 63.0 101.0233 455.0 103.038498 59.0 112.984001 99.0 113.023201 286.0 114.026199 36.0 119.0336 61.0 124.006203 25.0 125.022903 44.0 131.033401 23.0 143.0336 43.0 159.028503 42.0 161.044403 240.0 163.059692 127.0 205.069702 53.0 247.080994 33.0 290.984009 36.0 307.104706 22.0 307.175293 564.0 308.180511 38.0 322.210785 92.0 453.162506 50.0 453.233093 999.0 454.234497 111.0 498.248505 27.0 498.277405 27.0 499.291687 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332898 PEPMASS=345.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 180.0567 Da; putative annotation: N/A; putative formula: C5H12N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332898 SCANS=11359 75.008202 126.0 89.024101 10.0 117.019302 26.0 129.019302 16.0 135.029907 999.0 136.033096 53.0 165.040298 247.0 166.043594 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332899 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 328.161 Da; putative annotation: N/A; putative formula: C6H17N16O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332899 SCANS=11360 96.477402 37.0 116.679703 33.0 121.663498 40.0 134.035995 107.0 149.059402 127.0 173.530106 272.0 173.549103 564.0 173.629593 43.0 178.025406 121.0 192.181107 42.0 193.030701 45.0 193.049301 999.0 194.052704 39.0 197.860107 35.0 200.612396 40.0 272.059814 42.0 515.730286 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332900 PEPMASS=773.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dicaffeoylquinic acid (delta mass: 258.06 Da; putative annotation: N/A; putative formula: C8H10N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_RE2_01_2991:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332900 SCANS=11361 89.787102 22.0 135.045105 14.0 161.024094 15.0 171.098206 11.0 173.043594 173.0 179.036102 141.0 189.043396 11.0 191.054901 85.0 217.038895 16.0 291.099915 10.0 298.063293 12.0 317.086792 15.0 335.077301 53.0 353.086914 322.0 354.085388 50.0 515.049683 14.0 515.120789 999.0 516.120117 130.0 516.185974 16.0 517.130493 16.0 716.416809 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332901 PEPMASS=837.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 658.3597 Da; putative annotation: N/A; putative formula: C30H58O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332901 SCANS=11362 59.012901 801.0 61.8148 24.0 62.925999 25.0 64.554901 24.0 66.250603 24.0 71.013 792.0 72.992203 742.0 73.028603 194.0 74.0214 26.0 75.007797 136.0 83.013 74.0 85.028603 260.0 87.007896 56.0 89.023598 650.0 92.959801 27.0 95.013199 35.0 99.008003 81.0 101.023598 769.0 105.018501 187.0 111.007698 32.0 113.023598 596.0 117.0186 54.0 119.034203 310.0 125.023697 57.0 129.0186 74.0 131.034302 113.0 135.029205 948.0 140.208893 26.0 143.034393 76.0 146.356796 26.0 147.029297 141.0 150.171707 28.0 153.332001 23.0 159.029495 106.0 161.045105 268.0 169.102402 26.0 170.353302 34.0 171.470901 28.0 179.055893 94.0 191.019501 292.0 202.166504 24.0 220.777298 28.0 221.066101 135.0 330.725006 26.0 467.302002 142.0 614.842285 27.0 629.355286 419.0 791.409485 999.0 837.387085 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332902 PEPMASS=386.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 44.0216 Da; putative annotation: N/A; putative formula: C2H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332902 SCANS=11363 88.042603 19.0 94.033302 17.0 112.0308 39.0 114.055901 208.0 115.0037 15.0 117.055901 15.0 126.094498 41.0 141.106506 22.0 142.087204 29.0 149.026703 29.0 152.0569 14.0 153.066193 69.0 154.088303 47.0 155.085693 18.0 169.100494 37.0 170.082199 30.0 171.0784 103.0 172.1017 21.0 173.106598 15.0 183.112701 89.0 187.113007 16.0 192.068497 104.0 207.079895 21.0 209.082794 17.0 223.153198 31.0 227.105698 163.0 227.148697 17.0 236.059494 91.0 240.172394 23.0 244.100693 14.0 252.135605 15.0 252.173004 56.0 254.190094 22.0 262.158508 72.0 267.1315 60.0 270.145599 51.0 271.130707 23.0 278.147308 27.0 280.132294 15.0 280.164398 42.0 298.177307 87.0 324.156189 227.0 326.183105 49.0 340.147095 32.0 342.169403 999.0 350.132599 21.0 368.189697 42.0 386.125702 18.0 386.162109 25.0 386.19751 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332903 PEPMASS=407.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 20.0065 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332903 SCANS=11364 57.033699 58.0 59.013199 556.0 61.953999 49.0 67.919899 49.0 71.013397 538.0 73.028999 118.0 85.029198 131.0 89.024101 371.0 99.008499 68.0 101.024101 495.0 111.314598 61.0 113.024498 351.0 129.667694 58.0 153.091995 453.0 161.045303 138.0 172.586304 58.0 199.397995 70.0 207.139603 63.0 225.149796 999.0 252.007095 70.0 307.936707 62.0 319.724792 71.0 328.76001 56.0 387.201202 460.0 387.2453 67.0 397.326294 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332904 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 272.1626 Da; putative annotation: N/A; putative formula: C14H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332904 SCANS=11365 67.795799 28.0 71.0131 411.0 73.028603 149.0 83.0131 47.0 85.028603 198.0 89.023598 125.0 95.013496 63.0 101.023499 423.0 113.023499 275.0 125.023102 52.0 159.029099 73.0 161.044495 604.0 167.755997 31.0 173.531799 266.0 173.551193 325.0 179.055206 32.0 207.137802 82.0 225.148895 156.0 299.990387 369.0 300.997711 406.0 302.002502 69.0 387.201691 999.0 388.204498 147.0 433.04071 346.0 433.207001 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332905 PEPMASS=252.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 163.0595 Da; putative annotation: N/A; putative formula: C4H9N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:5553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332905 SCANS=11366 59.012299 144.0 74.023102 71.0 78.957397 34.0 79.955597 17.0 80.9151 60.0 80.963402 14.0 87.007202 65.0 88.002602 24.0 88.038803 144.0 89.022797 959.0 96.958801 19.0 98.023003 19.0 99.923698 17.0 101.922997 19.0 102.945503 108.0 103.918503 14.0 116.927002 16.0 118.9403 16.0 120.956001 30.0 121.027702 19.0 123.004898 24.0 124.005798 43.0 126.000298 158.0 128.033798 20.0 129.016998 30.0 138.015503 55.0 141.015594 16.0 150.015396 161.0 155.7686 16.0 167.951004 18.0 168.025604 131.0 169.989502 63.0 170.0047 22.0 170.042007 35.0 170.080002 135.0 171.025696 255.0 171.064407 18.0 171.100998 38.0 171.136505 38.0 177.050598 22.0 179.0672 22.0 191.951508 45.0 206.077896 50.0 208.093796 196.0 208.987396 56.0 219.844193 16.0 234.073395 116.0 237.946503 17.0 251.970993 27.0 252.084106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332906 PEPMASS=273.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 68.9504 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_I:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332906 SCANS=11367 54.7598 11.0 66.545403 14.0 71.365097 12.0 72.992599 24.0 92.995598 28.0 110.949898 15.0 112.270599 14.0 115.627899 16.0 116.050903 32.0 142.066696 31.0 142.992905 31.0 149.002197 16.0 158.061203 209.0 158.952103 17.0 159.065002 31.0 169.008499 236.0 174.776703 14.0 180.042892 17.0 185.005905 15.0 186.056305 105.0 187.058304 15.0 189.014694 98.0 192.992203 23.0 204.066803 999.0 205.070694 215.0 208.984497 66.0 209.020706 23.0 212.999496 22.0 226.048706 110.0 227.052704 20.0 273.019287 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332907 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:11399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332907 SCANS=11368 57.034302 35.0 59.013901 21.0 65.003304 34.0 69.309097 21.0 70.562599 58.0 78.959297 21.0 81.0345 156.0 83.013901 115.0 93.034103 31.0 102.568703 18.0 103.920601 32.0 105.538101 21.0 107.013702 24.0 119.0504 101.0 121.029602 30.0 123.045197 397.0 125.0243 195.0 131.162704 19.0 138.869293 19.0 147.0448 188.0 151.003799 28.0 157.360397 20.0 165.020004 35.0 167.034805 999.0 168.038605 79.0 179.033905 23.0 189.251205 27.0 215.071701 38.0 229.013504 21.0 240.990204 32.0 299.057007 36.0 300.998413 279.0 301.071503 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332908 PEPMASS=507.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 346.3082 Da; putative annotation: N/A; putative formula: C21H38N4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332908 SCANS=11369 55.017502 36.0 57.0331 43.0 59.012402 396.0 69.032898 13.0 71.012398 999.0 72.991501 22.0 73.028 409.0 75.007202 20.0 83.012299 115.0 85.028 445.0 85.999702 12.0 87.007301 29.0 89.022903 259.0 95.012398 90.0 97.028 34.0 99.007401 162.0 101.023003 885.0 111.007401 62.0 113.023003 636.0 119.033699 123.0 125.023102 37.0 129.017807 38.0 131.033096 11.0 143.033997 49.0 159.028702 128.0 161.044403 389.0 179.054794 19.0 205.034607 21.0 299.258301 15.0 303.329407 10.0 345.3013 165.0 507.35321 922.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332909 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 392.314 Da; putative annotation: N/A; putative formula: C22H40N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332909 SCANS=11370 55.017399 32.0 57.033001 17.0 59.012299 340.0 59.015099 23.0 69.032898 22.0 71.012199 999.0 71.586403 11.0 72.991699 19.0 73.027901 323.0 75.007103 20.0 83.012199 109.0 85.027901 399.0 87.007103 23.0 89.022797 326.0 91.250801 11.0 95.012199 66.0 97.027901 31.0 99.007301 147.0 101.022903 900.0 111.007301 81.0 113.022903 656.0 113.846397 12.0 119.0336 125.0 120.309097 12.0 125.023102 45.0 129.017807 48.0 131.0336 26.0 135.035904 12.0 135.972198 14.0 141.018005 11.0 143.0336 71.0 153.253601 12.0 159.028702 152.0 161.044403 494.0 173.384399 12.0 205.035294 14.0 299.259094 14.0 343.938385 15.0 345.301086 123.0 507.353394 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332910 PEPMASS=985.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.357 Da; putative annotation: N/A; putative formula: C46H48N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:16378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332910 SCANS=11371 71.012199 243.0 72.991402 677.0 73.027802 37.0 75.007103 69.0 80.090401 15.0 85.027802 323.0 87.007301 50.0 89.022697 93.0 95.012199 73.0 99.007202 41.0 101.022903 145.0 103.002098 172.0 105.017799 279.0 113.014801 26.0 113.022903 999.0 113.031097 20.0 114.026299 24.0 116.981598 24.0 129.018097 47.0 131.033707 106.0 133.013 58.0 146.750702 17.0 157.013596 48.0 161.007706 205.0 163.023605 25.0 175.024094 168.0 193.034302 788.0 245.307404 23.0 249.024902 39.0 375.858307 19.0 404.039886 20.0 423.286591 23.0 446.8414 17.0 487.343689 19.0 491.026001 18.0 650.535583 19.0 823.378479 273.0 825.405579 19.0 879.360107 30.0 966.184509 21.0 985.386475 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332911 PEPMASS=739.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 548.117 Da; putative annotation: N/A; putative formula: C31H16N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN24b:scan:5924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332911 SCANS=11372 72.991302 24.0 85.027802 227.0 101.022697 12.0 111.007202 999.0 129.017807 91.0 135.043701 18.0 147.028793 16.0 154.997192 209.0 173.007904 641.0 179.033798 57.0 191.018707 414.0 209.0289 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332912 PEPMASS=349.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 198.0298 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332912 SCANS=11373 55.307701 102.0 59.012001 194.0 71.012199 115.0 87.007301 98.0 89.022903 529.0 92.1101 220.0 101.022903 307.0 101.752197 123.0 113.022499 149.0 119.0336 279.0 151.059998 325.0 161.045197 104.0 171.254898 105.0 179.055298 341.0 180.923004 115.0 242.316696 104.0 246.752594 103.0 313.114197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332913 PEPMASS=297.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 129.0787 Da; putative annotation: N/A; putative formula: C6H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332913 SCANS=11374 56.270802 23.0 57.9575 28.0 69.944901 114.0 94.022903 37.0 94.028503 620.0 96.777802 27.0 98.831802 23.0 101.113403 23.0 107.396698 24.0 120.043999 144.0 122.023003 74.0 124.0392 135.0 136.039001 296.0 138.054703 833.0 147.622101 24.0 152.033493 39.0 166.049896 180.0 168.065399 999.0 216.586105 27.0 223.108597 45.0 293.662506 31.0 297.110107 91.0 297.144592 786.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332914 PEPMASS=861.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 700.4983 Da; putative annotation: N/A; putative formula: C46H69O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:14241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332914 SCANS=11375 60.015701 51.0 71.012299 807.0 72.015701 51.0 72.991699 34.0 73.027901 199.0 78.957497 279.0 83.012299 64.0 85.027802 136.0 87.007202 183.0 89.022797 999.0 90.0261 64.0 95.012299 46.0 96.968002 62.0 97.027802 79.0 99.006897 36.0 101.022697 915.0 102.026001 67.0 113.022697 402.0 114.026199 47.0 119.033096 255.0 125.022499 89.0 131.033005 65.0 141.015305 191.0 143.033096 325.0 144.036407 46.0 149.043503 30.0 152.993896 223.0 161.043701 334.0 162.046906 56.0 179.054306 551.0 180.057404 102.0 221.064804 593.0 222.068497 108.0 222.999298 91.0 241.010101 401.0 245.065399 32.0 255.231003 29.0 259.020294 30.0 263.075897 105.0 264.078796 39.0 279.230713 520.0 280.262695 35.0 281.242401 53.0 283.262085 495.0 297.037689 34.0 419.25531 74.0 537.502625 36.0 581.308716 34.0 699.559082 102.0 861.560913 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332915 PEPMASS=645.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 182.0133 Da; putative annotation: N/A; putative formula: C8H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:10280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332915 SCANS=11376 59.581402 51.0 70.330498 58.0 71.532997 52.0 85.882004 60.0 101.752899 64.0 129.544006 69.0 132.969101 78.0 137.401901 62.0 145.029999 99.0 151.003906 188.0 169.014206 119.0 178.999603 75.0 187.441299 71.0 191.799301 69.0 204.616898 83.0 209.822296 70.0 268.457397 67.0 300.027405 999.0 301.035187 838.0 302.038208 139.0 339.667786 74.0 463.089813 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332916 PEPMASS=476.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 149.0536 Da; putative annotation: N/A; putative formula: C4H12N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332916 SCANS=11377 57.033901 15.0 59.013199 40.0 71.013298 31.0 83.049797 353.0 89.024101 57.0 109.029404 98.0 121.029404 423.0 122.032799 12.0 147.045105 124.0 179.071198 100.0 205.086807 930.0 206.090195 52.0 217.086899 17.0 327.123688 999.0 328.127014 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332917 PEPMASS=328.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308154 Gallic acid (delta mass: 159.0491 Da; putative annotation: N/A; putative formula: C5H11N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:5830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332917 SCANS=11378 52.3032 24.0 53.713699 23.0 59.313702 28.0 59.465599 24.0 63.045799 24.0 73.0289 79.0 80.992104 28.0 81.034203 37.0 82.253899 24.0 83.049896 53.0 84.0532 44.0 93.034203 322.0 93.036797 26.0 94.037804 116.0 95.038597 42.0 95.041199 64.0 96.653397 25.0 98.607803 26.0 105.654198 26.0 105.864502 23.0 109.312401 27.0 111.045097 225.0 112.048599 67.0 113.049301 50.0 118.971901 29.0 121.029503 352.0 123.009003 62.0 124.016403 42.0 125.0243 520.0 126.027603 225.0 127.028297 201.0 137.024597 121.0 138.027802 48.0 155.0354 67.0 156.038101 43.0 157.039597 53.0 168.006607 108.0 169.014297 999.0 170.011002 128.0 170.017899 577.0 170.645798 31.0 171.018494 791.0 172.0215 185.0 173.045807 103.0 180.2155 28.0 180.814804 27.0 193.929596 38.0 229.223907 29.0 327.061615 672.0 328.064209 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332918 PEPMASS=771.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 620.216 Da; putative annotation: N/A; putative formula: C29H40N4O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G9_252:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332918 SCANS=11379 59.013199 747.0 59.016102 85.0 71.013199 425.0 85.029198 133.0 87.258797 75.0 87.420097 67.0 89.0243 546.0 91.893402 71.0 101.024399 406.0 101.261803 62.0 104.576302 82.0 113.024498 235.0 119.035202 326.0 133.051498 79.0 146.535202 68.0 151.061203 200.0 161.045105 78.0 179.055801 150.0 207.124603 70.0 218.632996 64.0 221.065796 67.0 295.104004 198.0 313.114014 848.0 320.035889 69.0 457.157013 999.0 475.165009 537.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332919 PEPMASS=873.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 694.2169 Da; putative annotation: N/A; putative formula: C30H40N4O11P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332919 SCANS=11380 56.762699 151.0 59.012299 342.0 71.012299 475.0 89.022903 935.0 90.186897 265.0 92.363701 203.0 95.494003 202.0 96.958504 655.0 101.022797 755.0 113.023003 373.0 115.636703 194.0 119.033897 305.0 179.055099 999.0 221.067398 439.0 358.292786 231.0 372.209808 210.0 383.120514 757.0 439.712006 216.0 526.433472 186.0 599.513611 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332920 PEPMASS=473.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 237.0973 Da; putative annotation: N/A; putative formula: C8H11N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:6689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332920 SCANS=11381 88.040802 69.0 147.044205 33.0 164.072205 18.0 171.076096 12.0 192.102402 12.0 235.339294 14.0 236.092194 999.0 429.179901 48.0 435.221008 12.0 473.196991 18.0 473.224213 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332921 PEPMASS=971.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 778.4529 Da; putative annotation: N/A; putative formula: C44H58N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:7267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332921 SCANS=11382 71.012299 302.0 72.9916 774.0 73.028 64.0 75.007202 139.0 83.012299 25.0 85.023003 26.0 85.028 339.0 87.007301 29.0 87.589401 15.0 89.023003 174.0 92.110001 69.0 95.012398 61.0 99.007301 73.0 101.023003 224.0 103.002296 214.0 113.0112 18.0 113.0149 24.0 113.023003 999.0 113.031303 23.0 119.033501 31.0 129.017899 57.0 130.997299 95.0 131.0336 98.0 133.013107 70.0 157.013306 44.0 161.007996 134.0 161.044296 48.0 163.023697 24.0 175.023804 190.0 177.040405 15.0 193.034607 946.0 351.388214 16.0 399.240509 37.0 454.121704 16.0 471.348389 35.0 501.323486 23.0 505.013489 15.0 560.841125 17.0 585.380615 21.0 657.410828 16.0 663.375488 23.0 668.235596 19.0 779.006592 19.0 809.4328 149.0 811.451904 20.0 839.407776 228.0 886.458313 18.0 903.495178 16.0 965.268188 17.0 971.417419 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332922 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 79.4177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:4048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332922 SCANS=11383 121.029503 269.0 122.035698 98.0 124.014 50.0 149.050903 999.0 164.070694 228.0 182.080902 299.0 183.091202 181.0 190.069 61.0 203.005707 254.0 258.100006 644.0 258.985901 359.0 261.103912 326.0 261.110901 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332923 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_56:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332923 SCANS=11384 143.036697 536.0 161.038696 536.0 161.040802 658.0 161.042801 403.0 161.042801 569.0 161.272705 195.0 162.020203 336.0 162.054596 504.0 179.053497 509.0 281.080109 999.0 281.08551 403.0 281.088104 690.0 282.0961 709.0 341.105194 631.0 341.108185 341.0 341.108185 382.0 341.108185 449.0 341.111115 249.0 341.111115 390.0 341.114014 263.0 341.114014 523.0 341.375305 222.0 342.283112 214.0 383.111908 758.0 383.118103 604.0 383.121185 395.0 383.121185 550.0 383.143005 363.0 425.132507 309.0 425.135803 395.0 443.159393 322.0 444.150085 490.0 503.161285 403.0 503.161285 985.0 545.157104 314.0 545.160828 476.0 545.16449 376.0 545.171875 336.0 545.175598 322.0 545.179321 368.0 545.186829 476.0 546.137024 555.0 546.174072 495.0 587.186707 563.0 587.190613 517.0 588.014893 355.0 588.192078 268.0 665.212708 671.0 665.216797 577.0 679.1745 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332924 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332924 SCANS=11385 50.5732 17.0 59.0126 186.0 59.306301 17.0 71.012604 310.0 71.014702 23.0 72.205498 24.0 73.028297 45.0 78.957901 23.0 83.012604 37.0 85.028297 207.0 87.007599 29.0 89.023201 390.0 90.341904 17.0 95.012703 108.0 97.5439 20.0 98.619003 21.0 99.007599 27.0 99.044098 16.0 101.0233 157.0 113.023201 999.0 119.033997 85.0 125.023399 38.0 127.038902 18.0 130.150803 18.0 131.033798 98.0 143.033997 84.0 145.050003 26.0 149.044601 57.0 161.044693 349.0 162.043396 20.0 162.232498 17.0 179.055298 98.0 191.054993 30.0 216.322495 315.0 216.336105 43.0 221.066696 35.0 285.81131 23.0 325.113708 21.0 428.150696 23.0 457.157715 57.0 501.67749 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332925 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 220.0735 Da; putative annotation: N/A; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24LM_BESC-307-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run80:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332925 SCANS=11386 56.105301 66.0 59.013199 373.0 71.013397 624.0 73.029099 124.0 76.156097 72.0 83.013496 83.0 85.029099 129.0 86.007896 62.0 89.0242 387.0 93.0345 170.0 101.0242 510.0 103.0401 394.0 113.024101 87.0 119.035004 205.0 125.0243 353.0 145.051605 93.0 163.060699 453.0 192.560303 92.0 195.066101 106.0 226.968903 68.0 239.092697 84.0 247.081497 173.0 269.103394 213.0 295.467194 79.0 307.10321 752.0 319.67511 91.0 401.144104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332926 PEPMASS=253.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332926 SCANS=11387 55.017399 11.0 57.0331 11.0 59.012299 165.0 71.012299 185.0 73.027901 90.0 85.027901 110.0 89.022903 71.0 91.038696 12.0 97.028 31.0 99.007301 11.0 101.022903 380.0 103.038498 18.0 110.9245 24.0 113.022903 67.0 115.038498 28.0 121.049202 10.0 127.038696 17.0 131.033493 36.0 138.919601 112.0 145.049103 18.0 161.044403 41.0 163.059906 999.0 253.092697 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332927 PEPMASS=355.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0558 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.ve._2-A,5_01_16862:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332927 SCANS=11388 61.0205 44.0 71.802101 36.0 73.264503 36.0 105.593201 41.0 115.178101 34.0 122.027496 68.0 133.449997 56.0 134.032196 115.0 135.039795 152.0 145.100296 61.0 166.024704 41.0 167.024399 78.0 178.024597 71.0 178.979797 36.0 179.0327 63.0 186.778793 52.0 191.019394 39.0 192.963196 64.0 193.047699 999.0 193.876694 41.0 194.051102 97.0 194.818695 42.0 201.026596 61.0 208.383194 56.0 213.996704 42.0 218.0383 36.0 220.606094 63.0 221.092804 66.0 222.580902 39.0 231.884796 34.0 233.102905 98.0 261.070099 47.0 266.967194 61.0 282.586792 64.0 291.592194 39.0 295.149902 51.0 304.227295 59.0 311.085114 73.0 322.759094 34.0 347.317291 37.0 354.079407 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332928 PEPMASS=281.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 88.0249 Da; putative annotation: N/A; putative formula: C2H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332928 SCANS=11389 134.036407 185.0 135.038803 18.0 149.060394 124.0 150.060593 10.0 178.026306 239.0 179.028305 20.0 193.048706 999.0 194.0513 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332929 PEPMASS=507.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU093753 Daidzein (delta mass: 254.0578 Da; putative annotation: N/A; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_501:scan:7348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332929 SCANS=11390 63.023602 24.0 65.002899 16.0 91.909698 15.0 143.0504 16.0 145.029694 11.0 181.066101 10.0 209.060898 26.0 253.050705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332930 PEPMASS=435.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 260.1164 Da; putative annotation: N/A; putative formula: C14H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332930 SCANS=11391 57.0331 149.0 59.012501 588.0 60.511501 69.0 67.306999 68.0 71.012398 348.0 72.991501 92.0 75.007202 257.0 85.028099 828.0 87.007401 241.0 88.474297 79.0 89.023102 118.0 95.012398 287.0 99.007401 374.0 103.002197 86.0 113.023102 734.0 117.017799 188.0 125.034698 128.0 153.065796 999.0 158.375397 88.0 175.024002 105.0 179.034607 233.0 259.108795 465.0 311.259186 94.0 435.139191 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332931 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 128.0474 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332931 SCANS=11392 57.033699 87.0 59.012901 999.0 63.290901 67.0 69.033501 127.0 69.561798 60.0 71.012802 522.0 72.991997 120.0 73.028503 203.0 75.008003 89.0 78.958 102.0 80.964104 116.0 81.033401 65.0 83.013 151.0 85.028397 299.0 87.007599 144.0 89.023499 437.0 90.1586 62.0 96.969101 61.0 97.0289 81.0 99.0438 70.0 101.023399 449.0 103.039299 117.0 111.007896 102.0 111.044502 97.0 111.814003 67.0 113.023499 152.0 113.059898 501.0 122.061401 99.0 125.023697 95.0 127.0392 181.0 134.058807 77.0 136.584702 86.0 152.728195 71.0 157.050003 191.0 161.097107 69.0 163.060394 311.0 168.938004 77.0 177.077698 84.0 222.038498 132.0 222.061005 266.0 265.118195 113.0 309.072205 79.0 309.1073 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332932 PEPMASS=453.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 274.1201 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332932 SCANS=11393 55.017399 72.0 57.0331 64.0 59.012501 625.0 71.012398 999.0 72.991699 209.0 73.028198 239.0 75.007401 279.0 83.012398 85.0 85.028099 473.0 87.002296 53.0 87.007103 99.0 88.986504 161.0 89.023003 703.0 95.012199 57.0 99.007103 163.0 101.023003 770.0 109.028198 88.0 113.023102 627.0 116.070702 207.0 119.0336 237.0 125.023003 73.0 133.028503 81.0 135.027893 66.0 135.043793 469.0 143.033707 56.0 145.028595 56.0 154.022507 57.0 158.036804 89.0 159.044296 161.0 160.0159 58.0 161.023499 256.0 161.044296 297.0 169.133606 59.0 175.039001 115.0 179.034195 104.0 181.751007 54.0 193.049606 61.0 197.044495 60.0 197.095993 126.0 209.095306 279.0 213.123398 119.0 227.108093 375.0 229.061203 426.0 245.117706 163.0 249.0625 93.0 267.07251 126.0 291.019409 54.0 407.187805 60.0 409.015686 58.0 453.232697 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332933 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 134.0453 Da; putative annotation: N/A; putative formula: C3H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332933 SCANS=11394 121.028198 16.0 133.028198 31.0 134.036102 50.0 135.0439 168.0 137.023193 68.0 139.039001 16.0 161.0233 122.0 165.091095 217.0 178.026398 24.0 192.042297 11.0 193.049805 999.0 327.056213 18.0 327.081787 17.0 327.217102 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332934 PEPMASS=387.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 194.1994 Da; putative annotation: N/A; putative formula: C14H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332934 SCANS=11395 71.049599 12.0 75.008003 11.0 92.026299 66.0 93.034103 60.0 95.013298 47.0 102.055702 184.0 108.0215 55.0 123.008301 11.0 136.016495 78.0 137.024399 22.0 193.086899 999.0 283.275208 17.0 343.295013 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332935 PEPMASS=537.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 376.0787 Da; putative annotation: N/A; putative formula: C12H17N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332935 SCANS=11396 71.012398 652.0 71.015999 56.0 72.9916 57.0 73.028 317.0 75.007301 199.0 78.957603 141.0 83.012299 160.0 85.028198 229.0 87.007301 438.0 89.023003 857.0 95.012398 111.0 96.968201 605.0 97.028099 312.0 99.007401 575.0 101.023102 985.0 111.007599 210.0 113.023003 642.0 115.038803 83.0 117.017601 70.0 119.033798 272.0 123.007202 68.0 125.023003 60.0 129.017899 237.0 130.3479 30.0 131.033905 91.0 139.001801 33.0 141.018097 640.0 143.033707 200.0 145.654999 29.0 155.034103 51.0 157.013397 38.0 159.016006 54.0 159.028793 779.0 161.044495 999.0 171.029007 33.0 176.934998 67.0 177.039597 142.0 179.055099 810.0 194.945694 73.0 195.050201 603.0 221.066299 479.0 259.242188 31.0 263.077515 110.0 279.070007 33.0 281.087189 43.0 321.081787 51.0 339.091492 50.0 341.109497 123.0 439.082794 46.0 537.12323 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332936 PEPMASS=597.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 418.1472 Da; putative annotation: N/A; putative formula: C16H22N10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332936 SCANS=11397 59.012402 459.0 61.041401 159.0 64.648003 175.0 71.012604 762.0 85.028503 172.0 89.023003 221.0 98.069901 148.0 101.023201 282.0 103.571198 182.0 104.272003 157.0 113.023201 324.0 123.429901 158.0 179.054596 277.0 309.725891 179.0 430.052185 171.0 483.919495 200.0 551.195984 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332937 PEPMASS=781.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 606.2009 Da; putative annotation: N/A; putative formula: C28H30N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-1-442-3a-S_IR02__104:scan:5925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332937 SCANS=11398 56.5984 12.0 59.012199 23.0 71.012398 118.0 72.991798 96.0 73.028 55.0 85.028 115.0 95.012199 32.0 99.007401 33.0 101.023003 45.0 112.630798 15.0 113.023102 245.0 115.001999 36.0 129.017899 77.0 131.0336 158.0 138.559799 13.0 157.013306 68.0 161.044205 14.0 175.023804 343.0 240.958496 14.0 395.713898 16.0 778.319702 16.0 781.226624 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332938 PEPMASS=525.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 184.0371 Da; putative annotation: N/A; putative formula: C8H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332938 SCANS=11399 71.013802 130.0 73.029602 19.0 81.034599 15.0 83.013901 24.0 83.050301 226.0 85.029503 49.0 85.469398 14.0 87.008797 26.0 87.1744 13.0 89.024399 233.0 93.034599 77.0 95.013702 22.0 95.094398 13.0 101.024498 193.0 109.029602 122.0 111.045303 609.0 113.024498 205.0 119.035103 98.0 127.0401 26.0 131.035202 21.0 135.045105 27.0 137.024506 94.0 139.037994 17.0 143.035004 54.0 146.498199 13.0 152.011795 15.0 155.035095 117.0 161.045593 59.0 165.056 22.0 173.498199 63.0 175.060806 14.0 179.056198 131.0 180.042801 17.0 195.065903 30.0 197.044098 34.0 201.615097 13.0 202.078796 591.0 202.095993 40.0 202.101105 59.0 202.114105 22.0 219.082108 13.0 263.076599 24.0 299.077301 24.0 315.071899 27.0 317.087585 14.0 323.098206 118.0 341.108795 401.0 341.132202 23.0 479.099396 22.0 479.140411 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332939 PEPMASS=607.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 458.3033 Da; putative annotation: N/A; putative formula: C28H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097026_n:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332939 SCANS=11400 50.595501 170.0 52.615601 189.0 57.014801 205.0 59.012199 999.0 59.517899 187.0 71.012398 424.0 85.033897 202.0 89.022797 881.0 96.743202 227.0 101.023003 584.0 110.707298 230.0 112.446503 226.0 119.033401 426.0 125.096298 287.0 127.0755 216.0 149.043793 262.0 165.440201 232.0 179.055603 446.0 195.062897 473.0 205.202499 263.0 209.078903 711.0 230.832397 281.0 341.180298 233.0 601.018677 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332940 PEPMASS=605.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 426.3507 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097157_n:scan:2390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332940 SCANS=11401 56.4734 167.0 59.012299 729.0 71.012299 481.0 72.064598 151.0 75.007004 230.0 77.676102 157.0 85.027702 211.0 89.022903 724.0 96.958801 275.0 98.254303 163.0 107.329803 156.0 108.513702 159.0 112.5354 152.0 112.984299 392.0 113.023003 427.0 119.0336 311.0 129.183304 165.0 176.287094 195.0 186.8629 171.0 425.343414 999.0 605.407104 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332941 PEPMASS=492.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096866_n:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332941 SCANS=11402 78.957603 27.0 140.0103 23.0 196.037292 82.0 214.048492 20.0 227.201202 999.0 424.247314 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332942 PEPMASS=379.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 186.0791 Da; putative annotation: Massbank:CE000340 Tryptophan; putative formula: C11H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332942 SCANS=11403 57.033199 24.0 59.012501 297.0 61.9869 28.0 71.012199 85.0 72.007599 78.0 72.991699 807.0 73.027802 43.0 74.0233 74.0 75.007202 47.0 77.206902 26.0 85.028198 125.0 89.022797 81.0 91.797699 45.0 94.792297 31.0 101.022797 123.0 102.293999 29.0 103.002296 133.0 112.039101 29.0 113.023003 198.0 113.034798 24.0 116.049202 350.0 121.686699 25.0 130.0858 194.0 135.042694 40.0 142.064896 117.0 157.075699 55.0 159.091904 85.0 169.076401 34.0 177.054398 58.0 179.0336 36.0 181.848099 24.0 181.904404 26.0 183.091293 108.0 187.107803 37.0 188.070999 37.0 199.107498 36.0 203.061996 35.0 203.081604 999.0 225.102402 27.0 229.119202 171.0 241.118103 50.0 245.092606 63.0 259.129395 56.0 299.898987 25.0 300.150208 25.0 300.518585 25.0 300.63681 26.0 300.670502 32.0 301.073212 56.0 379.162292 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332943 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 310.1416 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F9:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332943 SCANS=11404 53.501701 25.0 59.013199 133.0 63.291 25.0 71.013298 232.0 73.0289 89.0 83.013496 63.0 85.029198 127.0 89.024002 80.0 99.008499 52.0 101.0242 245.0 113.024597 106.0 119.0355 36.0 121.029404 100.0 138.032104 59.0 139.041 38.0 153.055603 334.0 165.092102 91.0 170.085495 30.0 176.830505 30.0 177.040207 47.0 181.013596 37.0 182.022095 173.0 183.030197 141.0 197.045502 999.0 203.187698 30.0 323.643494 35.0 463.114197 41.0 475.161499 123.0 507.187988 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332944 PEPMASS=653.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 504.1991 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:9939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332944 SCANS=11405 59.013 459.0 60.388901 30.0 61.639702 32.0 63.744701 34.0 67.547203 29.0 71.0131 388.0 73.648201 29.0 82.428101 35.0 83.049599 166.0 85.0289 448.0 87.008301 54.0 89.023903 999.0 90.027397 43.0 91.914001 68.0 95.013702 36.0 97.166397 33.0 101.024101 347.0 101.933098 32.0 107.559601 36.0 113.0243 931.0 114.027802 45.0 119.034798 382.0 121.029297 44.0 125.0242 89.0 131.034805 616.0 143.035004 146.0 143.611603 38.0 149.045807 53.0 161.045502 152.0 169.014206 124.0 179.055893 508.0 180.059296 36.0 181.050507 69.0 185.542404 38.0 189.091599 377.0 193.909103 37.0 205.087296 84.0 209.118103 33.0 281.083801 35.0 294.171814 37.0 295.134003 323.0 296.137909 55.0 300.999298 43.0 301.389709 33.0 309.114105 53.0 327.124115 61.0 363.086395 39.0 365.917389 34.0 404.956085 43.0 473.161896 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332945 PEPMASS=591.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.1367 Da; putative annotation: .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl; putative formula: C19H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RM_BESC-56-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run877:scan:4967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332945 SCANS=11406 57.034 83.0 59.013199 77.0 62.002602 12.0 71.013298 123.0 74.429497 12.0 74.610901 12.0 81.383003 13.0 89.0242 320.0 99.044998 46.0 101.024498 121.0 109.716904 12.0 113.0242 85.0 119.035004 130.0 125.0243 65.0 131.035004 20.0 143.035004 30.0 149.0457 22.0 155.270599 13.0 159.561203 15.0 161.044998 49.0 179.056 268.0 285.0979 677.0 292.429291 17.0 327.108887 30.0 447.153809 23.0 591.192627 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332946 PEPMASS=1453.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1304.6394 Da; putative annotation: Pentopyranosyl-(1->6)hexopyranosyl-(1->4)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-oxo-3-((pentopyranosyl-(1->4)pentopyranosyl-(1->4)-6-deoxyhexopyranosyl)oxy)olean-12-en-28-yl)hexopyranose; putative formula: C63H100O28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332946 SCANS=11407 55.017399 44.0 57.0331 26.0 59.012402 582.0 69.033203 22.0 71.012398 999.0 72.991699 42.0 73.028 184.0 75.007401 26.0 83.012497 99.0 85.028 521.0 87.007401 111.0 89.023003 822.0 95.012497 57.0 97.028099 71.0 99.007401 115.0 99.0438 60.0 101.023003 534.0 109.028 23.0 111.007401 49.0 113.023102 857.0 115.038803 102.0 125.022903 112.0 127.038902 227.0 129.018097 41.0 131.033798 654.0 137.022903 21.0 143.033905 286.0 145.049606 54.0 149.044495 135.0 155.034698 20.0 161.044495 115.0 173.044296 75.0 191.055099 123.0 205.070999 119.0 215.055496 106.0 233.067093 40.0 263.076294 102.0 277.090302 26.0 307.103088 173.0 323.098511 36.0 337.113892 131.0 347.096985 26.0 409.134308 30.0 439.145813 27.0 455.352814 159.0 469.156311 139.0 571.189026 31.0 617.412903 28.0 749.441284 23.0 772.243713 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332947 PEPMASS=703.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 362.0771 Da; putative annotation: N/A; putative formula: C18H14N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_84.39:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332947 SCANS=11408 71.014099 49.0 73.030296 41.0 89.023399 86.0 97.029602 94.0 101.025902 215.0 113.025703 74.0 119.039299 35.0 124.012497 38.0 131.039993 47.0 143.034393 112.0 149.042801 66.0 161.045593 809.0 162.051605 31.0 163.047501 55.0 179.057297 440.0 221.065201 432.0 222.060806 45.0 223.067093 53.0 263.074493 107.0 263.090698 68.0 281.090393 169.0 341.108795 441.0 343.121002 42.0 381.913696 29.0 383.117401 573.0 383.161804 55.0 384.122498 66.0 385.11731 77.0 385.142914 37.0 425.126007 229.0 426.129395 31.0 427.153687 31.0 443.128113 67.0 503.181 118.0 545.133179 35.0 545.171509 999.0 547.138672 136.0 547.165771 35.0 547.178528 35.0 547.19397 110.0 587.169922 110.0 587.18988 104.0 649.328979 29.0 667.192383 29.0 703.150085 30.0 703.198425 792.0 703.250183 40.0 703.288574 60.0 703.366211 30.0 703.436523 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332948 PEPMASS=417.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 76.0147 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332948 SCANS=11409 58.478001 93.0 71.383301 92.0 75.008698 999.0 89.0242 180.0 96.959702 183.0 101.0243 261.0 103.067703 101.0 113.0243 251.0 116.719902 110.0 119.035301 150.0 121.283501 109.0 160.940796 125.0 161.046402 209.0 179.056305 359.0 191.136703 122.0 221.0681 157.0 229.664993 105.0 258.903015 106.0 269.256805 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332949 PEPMASS=244.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 91.955 Da; putative annotation: N/A; putative formula: CO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:3550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332949 SCANS=11410 65.0028 12.0 65.0392 149.0 67.018501 56.0 91.018799 654.0 109.029404 999.0 135.008698 220.0 153.019196 55.0 159.044998 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332950 PEPMASS=1271.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 848.2897 Da; putative annotation: N/A; putative formula: C58H36N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_BC3_01_3078:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332950 SCANS=11411 131.084106 33.0 145.067398 60.0 158.1996 12.0 173.060593 12.0 175.088898 11.0 177.0905 66.0 189.0811 13.0 201.051407 27.0 203.077698 21.0 221.083694 13.0 253.123505 20.0 263.114502 11.0 265.114105 15.0 281.119995 18.0 291.127106 10.0 291.176514 18.0 302.109497 14.0 307.1651 21.0 317.150208 14.0 319.135406 19.0 323.131897 36.0 334.379211 16.0 335.165802 404.0 336.166107 27.0 337.131592 11.0 379.154388 197.0 380.174194 25.0 381.155609 12.0 423.145386 999.0 424.147614 151.0 425.156586 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332951 PEPMASS=1067.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381078-01!3-[4-hydroxy-5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(2-oxochromen-7-yl)oxypropanoic acid (delta mass: 534.1369 Da; putative annotation: N/A; putative formula: C38H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_RC3_01_3161:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332951 SCANS=11412 119.035698 19.0 150.031403 80.0 161.024094 999.0 162.027206 26.0 165.055893 152.0 179.056396 124.0 194.022598 14.0 209.045395 65.0 327.108795 13.0 371.099609 140.0 372.100494 16.0 533.130188 256.0 534.132996 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332952 PEPMASS=1625.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 836.2948 Da; putative annotation: N/A; putative formula: C42H52N4O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332952 SCANS=11413 71.016899 15.0 83.0466 12.0 89.024597 38.0 101.025902 103.0 107.050598 33.0 113.0214 47.0 119.0336 32.0 133.072693 26.0 137.019394 13.0 151.077194 66.0 161.045197 11.0 169.081207 17.0 179.052795 23.0 193.087799 23.0 195.0672 236.0 209.082397 239.0 211.097595 31.0 213.075394 20.0 227.0952 57.0 245.204102 12.0 255.087006 167.0 256.087006 16.0 282.826813 12.0 297.098389 155.0 357.113586 19.0 358.102905 11.0 362.580811 13.0 371.379486 11.0 375.139404 28.0 399.095001 11.0 405.140594 11.0 405.165985 14.0 417.141388 250.0 418.139587 34.0 419.145813 11.0 459.150391 333.0 460.158905 58.0 567.208618 88.0 568.213989 48.0 584.503418 11.0 585.223877 44.0 627.231812 999.0 628.239014 191.0 629.24939 30.0 630.258484 13.0 729.271484 56.0 789.112122 11.0 789.286377 636.0 790.287476 152.0 1274.683228 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332953 PEPMASS=231.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332953 SCANS=11414 50.4991 45.0 57.141201 42.0 61.533001 38.0 61.987801 58.0 66.888496 39.0 74.024498 340.0 80.252998 40.0 84.0448 110.0 92.927498 134.0 98.0242 151.0 104.034897 75.0 116.035103 386.0 132.385605 46.0 146.045593 999.0 173.462906 206.0 212.635406 39.0 217.061096 39.0 220.040405 42.0 228.921906 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332954 PEPMASS=587.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 292.1135 Da; putative annotation: N/A; putative formula: C16H20O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:11499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332954 SCANS=11415 58.122299 49.0 60.003101 56.0 71.641098 56.0 83.049797 412.0 83.3685 56.0 85.028999 64.0 85.652298 60.0 89.024002 62.0 89.675598 60.0 91.914001 190.0 98.724503 59.0 137.060699 113.0 153.063293 77.0 169.014603 97.0 185.118195 202.0 187.680298 65.0 189.091995 999.0 190.095398 135.0 209.117905 66.0 211.134201 78.0 215.334793 59.0 223.132095 109.0 235.133804 161.0 249.110901 324.0 253.093399 152.0 272.252014 73.0 289.180389 72.0 295.133392 579.0 303.249512 64.0 307.191589 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332955 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 298.0476 Da; putative annotation: N/A; putative formula: C16H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332955 SCANS=11416 51.3442 74.0 53.087799 76.0 53.265202 79.0 58.905998 72.0 59.013199 465.0 59.207802 87.0 59.297699 81.0 62.479401 101.0 64.294197 89.0 71.013496 333.0 77.775497 97.0 82.773003 98.0 86.241203 91.0 88.739098 86.0 89.0242 943.0 89.818398 105.0 91.9123 158.0 91.914703 125.0 92.743896 85.0 101.024498 392.0 113.024803 328.0 119.035103 174.0 131.035202 365.0 151.003204 142.0 154.902206 108.0 162.210297 95.0 174.9561 999.0 187.7061 103.0 191.056305 177.0 204.770401 105.0 213.149796 177.0 232.594406 96.0 242.943893 153.0 300.027588 757.0 301.0354 502.0 317.666809 104.0 327.218811 116.0 369.450592 98.0 428.011688 106.0 447.094788 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332956 PEPMASS=236.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 59.0735 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332956 SCANS=11417 57.0336 75.0 59.009399 34.0 59.012798 917.0 59.264301 34.0 59.856998 24.0 61.987499 59.0 69.0336 66.0 71.012802 341.0 72.991997 40.0 73.028503 79.0 75.007698 999.0 75.614899 26.0 85.028603 207.0 87.007698 269.0 89.0233 185.0 91.930496 45.0 97.028297 145.0 99.007698 577.0 101.023201 62.0 106.023102 28.0 107.925499 28.0 111.007797 68.0 113.023697 42.0 116.034401 59.0 127.039299 48.0 128.070602 79.0 129.018402 953.0 131.034195 86.0 141.0186 207.0 145.941803 25.0 146.959305 59.0 147.417099 25.0 147.956802 111.0 159.029205 275.0 161.972702 82.0 163.951294 33.0 164.037292 28.0 177.022202 50.0 177.039795 978.0 191.983398 37.0 192.067596 70.0 195.050995 89.0 201.039703 242.0 209.036896 27.0 219.050507 52.0 221.356094 47.0 233.958206 87.0 235.973495 35.0 236.058502 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332957 PEPMASS=1613.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385729-01_C52H84O22_6-Deoxy-alpha-D-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2alpha,3alpha,5xi,6beta,9xi)-2,3,6,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose (delta mass: 554.2903 Da; putative annotation: N/A; putative formula: C34H42N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_RA9_01_8358:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332957 SCANS=11418 71.015999 19.0 85.030998 63.0 101.022797 38.0 104.427803 27.0 113.025101 334.0 119.032997 37.0 127.039497 61.0 131.036301 241.0 132.035294 19.0 143.037506 61.0 145.050903 52.0 149.043701 30.0 157.048096 19.0 161.039307 28.0 163.063995 108.0 173.045303 44.0 191.057007 31.0 205.073395 103.0 215.0569 21.0 274.226196 18.0 277.101196 75.0 295.108185 33.0 301.089203 18.0 335.099609 19.0 337.115295 180.0 338.11911 24.0 364.139587 19.0 381.143402 48.0 382.15741 32.0 395.183807 19.0 405.158386 20.0 423.147308 121.0 457.16571 22.0 483.17749 399.0 484.178589 104.0 485.185608 23.0 493.987091 21.0 502.691589 35.0 503.338287 999.0 504.342987 236.0 505.346497 63.0 553.331482 25.0 555.168823 32.0 556.191528 21.0 781.445312 18.0 969.522705 35.0 1059.540527 656.0 1060.547241 295.0 1061.528931 87.0 1062.55188 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332958 PEPMASS=588.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 409.0782 Da; putative annotation: N/A; putative formula: C15H24NO6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332958 SCANS=11419 58.0061 78.0 59.013901 685.0 64.424896 51.0 69.0345 99.0 71.014 824.0 72.017197 80.0 72.993301 121.0 73.029701 182.0 76.189301 50.0 83.014198 155.0 84.045898 56.0 85.029503 232.0 87.008904 61.0 89.024597 460.0 97.029701 165.0 99.009201 87.0 100.040398 284.0 100.6689 48.0 101.024696 618.0 102.028 108.0 102.056297 158.0 111.091499 49.0 112.040802 72.0 113.024597 139.0 114.027603 64.0 119.035103 179.0 123.0326 85.0 124.040703 152.0 125.024803 216.0 126.056602 70.0 142.051102 72.0 144.067307 92.0 159.030197 134.0 161.045395 445.0 162.049301 133.0 166.084503 60.0 168.064499 174.0 179.050705 328.0 180.055099 102.0 186.068802 999.0 192.057693 499.0 210.061005 308.0 221.046204 315.0 222.048996 127.0 228.0672 179.0 246.067703 294.0 263.040894 75.0 372.222107 53.0 383.066803 101.0 384.069702 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332959 PEPMASS=827.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 162.0512 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:7118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332959 SCANS=11420 89.019798 200.0 141.011093 314.0 143.988907 114.0 161.043594 771.0 163.041901 114.0 179.054398 400.0 221.060593 114.0 263.066589 114.0 281.088013 314.0 323.091492 314.0 341.112701 856.0 343.080505 114.0 383.123199 400.0 425.120392 200.0 443.145905 200.0 485.16449 200.0 497.130707 114.0 503.149597 542.0 545.159607 514.0 569.162476 114.0 587.190674 314.0 605.1922 200.0 626.856506 114.0 642.961792 114.0 647.159485 114.0 653.467224 114.0 665.224426 514.0 666.84198 114.0 679.985779 114.0 680.231384 114.0 684.890808 114.0 685.255005 114.0 686.414429 114.0 686.782593 114.0 688.84668 200.0 689.765503 114.0 699.295288 114.0 701.891785 114.0 704.881104 114.0 705.997192 114.0 706.792786 114.0 706.983398 114.0 707.226318 400.0 718.174316 114.0 718.94281 114.0 730.843018 114.0 749.205383 314.0 827.287903 999.0 827.417297 114.0 827.63147 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332960 PEPMASS=683.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100905 Galactinol|Gla+myo-inositol|6beta-Galactinol|1-O-alpha-D-Galactosyl-D-myo-inositol (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:25:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332960 SCANS=11421 71.014 834.0 71.0177 39.0 72.993202 33.0 73.029602 220.0 79.215599 24.0 83.014297 137.0 85.030098 57.0 86.3834 25.0 87.009399 59.0 88.023804 25.0 89.019699 32.0 89.025101 708.0 95.014397 45.0 97.030296 289.0 101.025398 999.0 103.589401 26.0 105.615799 30.0 113.025803 461.0 115.041199 31.0 119.035896 308.0 125.025299 24.0 131.035202 32.0 137.198898 26.0 143.034805 233.0 161.044601 971.0 179.054092 655.0 182.810898 29.0 203.783798 31.0 213.557007 28.0 221.066101 395.0 225.6707 25.0 263.076813 27.0 341.1091 998.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332961 PEPMASS=661.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 572.3344 Da; putative annotation: N/A; putative formula: C28H53N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332961 SCANS=11422 56.314301 24.0 58.004601 39.0 59.012402 880.0 61.548401 24.0 70.4067 27.0 71.012398 485.0 72.991501 118.0 79.487801 30.0 85.028 132.0 87.006798 34.0 88.881699 31.0 89.023003 999.0 94.979301 59.0 101.023003 351.0 109.028198 48.0 113.023003 305.0 116.926399 42.0 119.0336 417.0 133.028503 49.0 134.035995 32.0 135.0439 479.0 137.022995 46.0 147.039902 33.0 161.023193 220.0 177.018402 30.0 179.034195 169.0 179.054993 54.0 197.044403 40.0 409.031586 37.0 437.305603 811.0 438.308899 46.0 661.355713 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332962 PEPMASS=444.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 295.1053 Da; putative annotation: N/A; putative formula: C14H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B6:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332962 SCANS=11423 59.0131 402.0 65.374702 107.0 71.0131 644.0 73.0289 144.0 74.603699 101.0 82.401199 119.0 89.024002 999.0 99.008499 326.0 101.023903 259.0 107.050201 242.0 114.683998 125.0 115.040298 124.0 125.023903 654.0 125.151199 163.0 129.252502 163.0 131.034698 137.0 149.045197 202.0 150.205597 119.0 233.066895 439.0 251.467499 132.0 293.086609 671.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332963 PEPMASS=453.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 292.1891 Da; putative annotation: N/A; putative formula: C14H28O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C11:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332963 SCANS=11424 55.0182 59.0 57.0341 36.0 59.013302 325.0 59.5882 31.0 60.8848 28.0 71.013397 682.0 73.029198 279.0 83.013603 131.0 85.029297 346.0 86.635498 34.0 87.008202 45.0 89.0242 170.0 95.014 69.0 97.029602 55.0 99.008797 123.0 101.024399 999.0 101.030701 65.0 113.024498 476.0 120.300499 39.0 159.029907 93.0 161.045593 292.0 162.068893 39.0 193.695404 35.0 245.625504 37.0 291.181091 391.0 316.098907 39.0 453.234192 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332964 PEPMASS=226.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332964 SCANS=11425 58.0285 24.0 59.012501 31.0 68.088799 15.0 109.064499 11.0 126.0186 19.0 128.034103 17.0 136.075806 19.0 138.054703 11.0 138.091507 61.0 164.070801 27.0 182.048004 13.0 182.081604 924.0 208.061005 91.0 226.071793 999.0 226.108505 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332965 PEPMASS=469.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 200.0259 Da; putative annotation: N/A; putative formula: C7H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_44NEG:scan:2934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332965 SCANS=11426 54.788799 23.0 58.603298 22.0 60.124699 22.0 60.174599 20.0 71.014099 51.0 75.008904 89.0 78.986397 118.0 79.664497 20.0 82.943703 24.0 83.316498 21.0 85.029999 423.0 86.228302 20.0 87.009102 62.0 93.867798 20.0 95.014503 213.0 97.293602 22.0 99.009399 148.0 102.696999 23.0 103.004097 39.0 112.986198 38.0 113.0252 861.0 115.004204 25.0 117.019798 50.0 119.805801 23.0 121.041603 239.0 122.0494 22.0 129.020203 49.0 157.014694 34.0 165.948105 21.0 171.217499 21.0 175.026199 193.0 179.966797 25.0 199.019806 428.0 200.027405 98.0 213.068893 51.0 221.829803 24.0 293.062286 134.0 313.077911 24.0 361.618988 28.0 380.180389 24.0 469.095886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332966 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 134.0368 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:7315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332966 SCANS=11427 51.667801 22.0 54.524601 21.0 55.226299 18.0 57.1194 22.0 57.924999 21.0 59.013 139.0 65.116402 20.0 67.365196 20.0 69.033699 21.0 71.0131 164.0 73.028801 230.0 78.563698 20.0 78.651299 20.0 82.497803 20.0 85.0289 107.0 86.393501 23.0 89.024002 64.0 97.029198 77.0 99.0084 22.0 101.024101 420.0 101.0271 38.0 101.351601 21.0 102.799896 23.0 103.039703 45.0 111.044899 29.0 113.024498 64.0 115.040001 88.0 119.049599 23.0 123.008797 29.0 125.0243 116.0 131.034897 45.0 133.050705 22.0 137.370102 24.0 153.055695 30.0 154.050598 38.0 161.045395 57.0 163.039902 24.0 163.061096 813.0 164.064606 70.0 169.014008 235.0 183.029694 39.0 241.035599 202.0 254.655899 23.0 261.390015 23.0 269.102997 999.0 270.106201 189.0 283.647095 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332967 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332967 SCANS=11428 59.013699 139.0 59.015598 23.0 71.013802 110.0 72.993202 24.0 73.029503 30.0 75.008698 53.0 83.013802 24.0 85.029404 999.0 85.033997 27.0 87.008904 20.0 89.024399 14.0 93.034599 35.0 99.008797 30.0 101.024399 72.0 103.003899 25.0 106.042503 31.0 107.050301 338.0 108.021698 107.0 109.029503 106.0 111.008797 14.0 113.024498 54.0 121.029503 140.0 122.037399 21.0 123.045403 20.0 124.0616 14.0 129.019394 90.0 147.029999 187.0 147.903198 15.0 147.912292 28.0 147.921295 47.0 147.929901 27.0 147.939697 16.0 151.0401 230.0 152.011597 34.0 153.013702 16.0 153.019394 196.0 159.030197 30.0 161.0457 45.0 173.497894 19.0 177.2211 14.0 189.056 16.0 191.019806 252.0 202.078796 511.0 202.095795 136.0 202.100693 69.0 202.107407 38.0 202.113907 18.0 267.10849 30.0 313.056702 50.0 313.093201 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332968 PEPMASS=961.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 650.1934 Da; putative annotation: N/A; putative formula: C33H34N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332968 SCANS=11429 56.8172 93.0 77.126503 95.0 83.049797 304.0 87.691299 92.0 89.023697 86.0 91.912804 219.0 96.0271 80.0 99.501198 80.0 106.6231 81.0 107.220299 77.0 107.532501 99.0 117.268204 85.0 121.029297 156.0 141.733002 98.0 146.3797 115.0 150.3862 99.0 166.541901 94.0 189.091599 440.0 190.150406 82.0 193.919495 106.0 195.901001 81.0 201.991898 100.0 205.087097 186.0 205.463806 116.0 243.042999 524.0 259.913391 92.0 271.169006 91.0 301.035187 189.0 302.136902 101.0 308.384888 86.0 308.816895 90.0 311.12851 999.0 312.132385 470.0 320.84671 113.0 322.901215 93.0 349.083405 653.0 350.08429 129.0 367.086609 142.0 381.065186 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332969 PEPMASS=384.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 43.0009 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14267:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332969 SCANS=11430 15.2723 14.0 20.483801 14.0 31.899 14.0 50.187 14.0 59.014599 95.0 85.030403 156.0 85.250603 41.0 89.024902 209.0 92.725601 14.0 93.008698 102.0 94.9795 56.0 101.022797 94.0 119.034798 90.0 124.005302 109.0 134.181396 15.0 141.0905 18.0 142.178497 14.0 149.049301 22.0 156.333603 14.0 161.043396 153.0 176.065201 41.0 179.056198 184.0 181.007904 14.0 188.930695 63.0 196.942596 67.0 208.236694 17.0 209.505707 22.0 210.639496 20.0 211.042007 53.0 222.084198 60.0 230.042801 76.0 236.093903 55.0 236.186203 76.0 238.950699 51.0 264.129395 15.0 278.983398 43.0 297.722687 36.0 325.830597 31.0 327.263397 21.0 328.039886 46.0 330.998413 28.0 340.277496 38.0 341.109497 999.0 342.112091 93.0 342.660706 17.0 343.120087 107.0 351.091187 69.0 360.445404 14.0 367.156799 38.0 383.349701 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332970 PEPMASS=424.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 117.9766 Da; putative annotation: N/A; putative formula: H-2N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:4307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332970 SCANS=11431 118.983803 91.0 128.036407 221.0 143.044495 67.0 143.052307 267.0 153.070206 103.0 160.009094 70.0 177.036194 37.0 179.043793 149.0 210.098099 81.0 254.070496 178.0 272.083588 69.0 272.10379 184.0 280.05661 47.0 304.077301 97.0 306.082611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332971 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactinol (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_B:scan:5489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332971 SCANS=11432 59.009399 16.0 59.012402 560.0 71.012398 606.0 72.991798 11.0 73.028 202.0 73.6325 16.0 78.790604 10.0 83.012497 84.0 85.028099 237.0 87.007301 270.0 89.023003 307.0 95.012802 20.0 96.882401 11.0 97.028099 31.0 98.156197 12.0 98.589996 13.0 99.007401 98.0 101.023003 938.0 103.705902 13.0 113.023102 435.0 119.0159 64.0 119.033699 137.0 125.023201 81.0 129.018005 21.0 131.0336 89.0 136.067398 11.0 143.033905 122.0 145.049896 13.0 159.029297 74.0 161.044601 999.0 162.047302 13.0 179.054901 18.0 181.703094 13.0 186.289505 13.0 221.066696 149.0 235.083099 66.0 263.077301 76.0 295.785889 14.0 304.170288 20.0 305.170807 12.0 323.098511 565.0 346.224304 17.0 347.211609 47.0 381.513306 14.0 383.119507 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332972 PEPMASS=1059.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 880.2703 Da; putative annotation: N/A; putative formula: C47H40N6O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332972 SCANS=11433 50.0378 22.0 56.5961 21.0 57.033199 24.0 58.004601 30.0 59.012501 455.0 68.9748 58.0 69.033203 40.0 70.753998 23.0 71.012497 999.0 72.991798 50.0 73.028099 380.0 81.033096 58.0 83.012299 164.0 85.028198 186.0 87.007599 73.0 87.8004 21.0 89.023102 517.0 95.012497 84.0 97.028198 293.0 101.023201 670.0 101.028397 14.0 101.0299 22.0 113.023201 380.0 115.038902 77.0 116.927597 63.0 119.0336 199.0 125.023003 97.0 131.033203 32.0 134.1035 25.0 143.033997 231.0 161.044601 364.0 168.928101 27.0 179.055405 470.0 182.048096 24.0 203.055603 50.0 224.011795 23.0 293.088196 32.0 395.11911 300.0 437.128387 32.0 557.168518 36.0 677.215576 320.0 851.265076 260.0 893.283875 39.0 936.706787 29.0 945.703186 26.0 953.286804 29.0 1007.987305 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332973 PEPMASS=622.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 119.0579 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_65_EMR_04_72_RB_Hilic_neg-EMR_04_72_RB:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332973 SCANS=11434 113.0242 46.0 118.053001 109.0 161.043594 236.0 179.046005 19.0 179.056793 153.0 221.062103 43.0 281.086395 216.0 341.110199 159.0 383.127197 196.0 503.158203 257.0 622.213928 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332974 PEPMASS=379.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332974 SCANS=11435 50.7514 18.0 52.200802 20.0 59.013 22.0 60.377102 19.0 68.930901 21.0 70.654198 24.0 71.132004 20.0 72.949699 22.0 78.1716 21.0 83.049599 168.0 93.034103 26.0 100.023697 22.0 109.512001 21.0 109.915001 21.0 110.269897 20.0 121.029503 88.0 145.5961 22.0 146.961197 117.0 171.102097 29.0 174.955902 702.0 175.959503 25.0 189.092102 48.0 205.087296 46.0 211.076202 36.0 221.1185 39.0 229.848999 24.0 242.943497 73.0 260.127808 25.0 268.001892 29.0 292.002106 64.0 311.128998 999.0 312.132111 251.0 323.895111 27.0 343.155304 311.0 343.212799 71.0 344.1586 86.0 379.009613 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332975 PEPMASS=428.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 253.1104 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332975 SCANS=11436 57.033001 46.0 59.012402 276.0 61.417599 16.0 63.8195 18.0 65.793701 16.0 66.886398 18.0 71.012299 94.0 72.9916 28.0 73.028397 24.0 75.007202 218.0 78.957497 96.0 79.955704 23.0 85.028 385.0 87.007103 44.0 89.022697 45.0 95.012199 158.0 96.9683 24.0 99.007103 194.0 101.022301 20.0 102.072701 19.0 103.001801 62.0 113.022697 999.0 113.915901 26.0 115.0019 46.0 117.017601 79.0 119.031898 22.0 124.005501 24.0 127.049599 66.0 128.0336 43.0 129.017395 70.0 129.610504 25.0 130.048798 48.0 134.045303 50.0 141.014801 62.0 145.059906 127.0 157.011902 50.0 175.022797 200.0 186.091095 116.0 188.036499 32.0 190.053207 30.0 204.101196 290.0 220.243805 57.0 252.1064 33.0 346.055206 55.0 368.035706 26.0 411.186493 20.0 428.069611 38.0 428.135498 659.0 428.19931 37.0 428.247894 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332976 PEPMASS=936.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B1 (delta mass: 359.1736 Da; putative annotation: N/A; putative formula: C15H22N9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332976 SCANS=11437 109.028603 14.0 125.023598 324.0 125.034698 11.0 137.023499 56.0 151.0392 24.0 161.023499 115.0 164.011093 13.0 165.0177 21.0 173.542603 251.0 175.039093 33.0 177.018295 14.0 179.033997 25.0 187.039597 10.0 203.069702 18.0 205.014404 15.0 205.049805 30.0 229.0495 13.0 243.028397 11.0 245.044601 46.0 245.080795 85.0 255.029205 30.0 256.036285 13.0 269.045898 12.0 273.03949 53.0 281.044312 29.0 285.03949 17.0 287.054688 65.0 289.033295 18.0 289.070587 505.0 289.108398 13.0 290.07431 15.0 299.054993 49.0 339.085785 45.0 381.095795 27.0 407.075409 561.0 407.139496 10.0 408.079315 33.0 425.08609 271.0 426.088409 19.0 451.102112 76.0 577.132507 999.0 578.135681 61.0 890.297119 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332977 PEPMASS=290.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 119.0734 Da; putative annotation: N/A; putative formula: C8H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:2650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332977 SCANS=11438 65.038399 48.0 123.044098 50.0 136.0755 234.0 162.055405 142.0 173.721802 56.0 187.063004 61.0 188.106995 129.0 190.050797 153.0 200.107895 84.0 201.077499 83.0 202.0867 60.0 204.067505 69.0 213.079407 65.0 216.1026 999.0 217.072601 84.0 217.110001 106.0 218.118698 146.0 219.467697 233.0 227.096603 63.0 228.102997 738.0 230.082703 57.0 244.098602 103.0 246.113297 232.0 254.697296 51.0 260.092987 287.0 272.091705 72.0 290.147888 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332978 PEPMASS=259.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 79.9898 Da; putative annotation: N/A; putative formula: C4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332978 SCANS=11439 57.0331 41.0 59.012501 116.0 63.0247 14.0 63.465 12.0 70.1334 16.0 71.012398 53.0 71.048798 25.0 73.028 29.0 78.184601 14.0 79.956001 176.0 80.963699 26.0 83.048599 33.0 85.028198 17.0 93.033203 35.0 96.958801 28.0 97.064697 42.0 101.059502 24.0 104.9002 15.0 107.048698 35.0 119.048897 40.0 121.027802 30.0 124.768799 14.0 135.071503 21.0 135.080002 99.0 141.126907 46.0 145.304794 15.0 149.042801 21.0 151.0867 38.0 172.743393 16.0 179.034607 23.0 179.057907 21.0 179.070404 999.0 179.084198 17.0 183.044296 65.0 199.038803 29.0 200.047104 281.0 213.185699 23.0 215.070694 69.0 229.0495 22.0 241.143906 25.0 244.037201 284.0 259.003693 19.0 259.02829 501.0 259.060394 102.0 259.154999 278.0 259.1922 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332979 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332979 SCANS=11440 91.056801 616.0 103.0588 601.0 117.036903 116.0 121.029503 118.0 147.0448 717.0 148.079498 196.0 149.066101 328.0 162.043503 137.0 164.067795 999.0 177.026199 358.0 177.070297 72.0 221.080399 160.0 221.095596 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332980 PEPMASS=457.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 116.0964 Da; putative annotation: N/A; putative formula: C5H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332980 SCANS=11441 59.012798 155.0 71.012802 187.0 71.049103 26.0 73.028503 20.0 75.004898 13.0 83.012703 154.0 85.028297 39.0 87.007698 320.0 87.044098 999.0 89.023399 196.0 95.012703 25.0 96.9589 30.0 97.028397 14.0 99.007401 20.0 101.0233 234.0 101.0597 418.0 113.0233 399.0 115.039101 22.0 119.033897 86.0 125.023201 31.0 129.018204 37.0 129.054794 120.0 131.034103 67.0 137.095993 32.0 141.018295 50.0 143.033997 143.0 151.075806 16.0 153.016205 67.0 155.033997 18.0 159.065201 19.0 161.044601 214.0 177.075897 42.0 179.055206 94.0 181.085999 36.0 189.075806 73.0 199.096695 179.0 203.054504 16.0 216.297302 20.0 216.9086 20.0 217.107605 376.0 231.086807 14.0 238.891602 20.0 239.089203 56.0 249.097107 36.0 303.495392 17.0 303.514709 17.0 323.097687 595.0 341.108093 222.0 411.150208 840.0 457.204987 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332981 PEPMASS=307.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-L-glutamine (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3injections_inj2_NEG:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332981 SCANS=11442 125.071899 10.0 143.080002 24.0 143.081299 46.0 143.082596 58.0 143.083893 51.0 143.085205 31.0 143.086502 11.0 145.059006 10.0 145.060394 20.0 145.061707 26.0 145.063004 24.0 145.064301 15.0 169.060699 11.0 169.062393 11.0 170.040405 13.0 170.042099 46.0 170.043701 88.0 170.045395 115.0 170.047104 104.0 170.048798 66.0 170.0504 26.0 180.083893 22.0 180.0858 41.0 180.087601 50.0 180.089401 44.0 180.091293 26.0 187.065506 94.0 187.067398 366.0 187.069305 744.0 187.071304 999.0 187.073196 944.0 187.075104 621.0 187.077103 260.0 187.078995 48.0 217.0793 16.0 217.081802 21.0 217.084198 20.0 217.086594 12.0 307.113403 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332982 PEPMASS=922.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 773.471 Da; putative annotation: N/A; putative formula: C56H59N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332982 SCANS=11443 51.819698 33.0 59.012402 780.0 67.906197 45.0 71.012398 872.0 83.012497 213.0 85.028 118.0 86.0849 42.0 89.023003 999.0 100.039101 454.0 101.023102 317.0 110.023499 58.0 112.039101 75.0 113.023003 213.0 114.536301 44.0 117.481796 53.0 131.0336 541.0 140.034195 66.0 144.293198 50.0 149.044098 168.0 161.594696 45.0 166.050903 60.0 191.055206 335.0 202.071503 120.0 215.696106 48.0 230.3741 50.0 233.066498 57.0 377.657196 57.0 455.350098 332.0 545.928528 52.0 922.517212 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332983 PEPMASS=565.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 404.242 Da; putative annotation: N/A; putative formula: C21H40O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097073_n:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332983 SCANS=11444 53.874699 10.0 55.017502 21.0 57.0331 34.0 59.012402 339.0 68.443497 15.0 71.012398 774.0 72.991699 15.0 73.028099 296.0 75.007401 24.0 83.012398 99.0 85.028099 347.0 87.007301 25.0 88.010399 11.0 89.023102 226.0 89.364502 12.0 91.902901 29.0 92.637299 13.0 95.012497 50.0 97.028198 27.0 99.0075 109.0 101.023102 999.0 111.007401 16.0 112.983704 12.0 113.023102 511.0 115.0392 14.0 119.033501 63.0 125.023201 46.0 129.018097 32.0 131.034302 29.0 143.033798 64.0 147.541397 13.0 159.0289 92.0 161.044601 532.0 179.055603 29.0 180.566605 15.0 191.108795 14.0 256.950195 16.0 263.077698 22.0 357.228699 380.0 516.494873 13.0 519.281677 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332984 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-5-carboxylic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332984 SCANS=11445 97.028999 18.0 98.032303 14.0 116.050301 234.0 118.029297 30.0 130.065994 94.0 132.0448 24.0 144.045105 156.0 146.060806 199.0 160.040207 999.0 160.047195 10.0 162.056 51.0 173.462494 20.0 188.034607 15.0 188.071304 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332985 PEPMASS=351.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 176.0452 Da; putative annotation: N/A; putative formula: C6H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332985 SCANS=11446 56.606201 84.0 57.033001 99.0 59.012402 455.0 60.404301 87.0 62.241501 83.0 65.547203 91.0 67.834801 93.0 69.901497 97.0 71.012398 295.0 75.007301 350.0 82.566704 103.0 85.028 635.0 89.023003 185.0 95.012497 107.0 99.007401 235.0 107.048599 999.0 110.385902 98.0 113.022903 817.0 117.017799 153.0 126.987396 145.0 175.025101 127.0 175.039398 377.0 181.570007 127.0 283.082886 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332986 PEPMASS=302.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:4060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332986 SCANS=11447 66.0336 999.0 69.348801 527.0 76.309502 70.0 96.778099 189.0 100.826897 85.0 110.023399 490.0 111.588799 64.0 113.179802 68.0 159.034897 77.0 168.650406 67.0 194.643402 88.0 214.086899 223.0 302.002106 307.0 302.072205 103.0 302.169891 161.0 302.206299 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332987 PEPMASS=803.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one (delta mass: 402.278 Da; putative annotation: N/A; putative formula: C26H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8261:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332987 SCANS=11448 135.078796 12.0 136.051407 63.0 137.060806 493.0 137.098907 12.0 139.078094 16.0 150.067703 16.0 151.037094 19.0 153.054001 14.0 335.240112 10.0 353.248901 256.0 371.259613 999.0 372.259308 44.0 401.270599 531.0 402.274689 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332988 PEPMASS=575.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 426.2248 Da; putative annotation: N/A; putative formula: C27H30N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332988 SCANS=11449 50.300201 59.0 58.7248 76.0 59.013901 999.0 64.669098 72.0 70.620697 71.0 71.013802 722.0 71.074501 66.0 72.691704 69.0 73.029297 282.0 85.029602 120.0 89.024498 727.0 99.008904 279.0 101.0243 381.0 116.841003 80.0 118.526299 97.0 118.947701 114.0 119.034897 111.0 125.0243 111.0 131.035507 123.0 144.283997 96.0 149.045502 499.0 161.044998 193.0 183.660904 101.0 202.414993 96.0 204.233994 101.0 233.066696 120.0 280.895996 97.0 293.087799 111.0 328.567413 101.0 385.316406 114.0 397.223114 131.0 439.436096 102.0 451.584412 111.0 461.517487 98.0 492.390686 111.0 529.264893 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332989 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 324.157 Da; putative annotation: N/A; putative formula: C17H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332989 SCANS=11450 54.841 63.0 56.873901 66.0 59.013901 999.0 59.492298 71.0 67.153999 67.0 67.456001 76.0 67.796204 81.0 70.325798 76.0 71.013901 646.0 71.075302 67.0 73.029602 305.0 83.013802 165.0 85.029503 295.0 89.024399 326.0 97.770203 71.0 101.024399 730.0 103.040298 127.0 113.024803 221.0 119.035103 133.0 125.188599 76.0 142.086807 84.0 143.035095 176.0 161.045593 186.0 163.0616 231.0 191.964005 84.0 205.072403 222.0 209.022095 84.0 238.702499 90.0 239.055496 79.0 313.167206 207.0 352.457794 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332990 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 192.0642 Da; putative annotation: N/A; putative formula: C8H16OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A6_Peach_Peach1:scan:70 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332990 SCANS=11451 59.0131 43.0 71.013397 33.0 85.029297 52.0 87.008499 10.0 89.023903 28.0 93.034302 12.0 101.024597 23.0 113.024902 16.0 119.035103 14.0 127.040298 14.0 191.056305 999.0 383.123413 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332991 PEPMASS=476.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 149.1537 Da; putative annotation: N/A; putative formula: C11H19NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:13814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332991 SCANS=11452 51.431599 48.0 51.548 44.0 54.335499 58.0 56.138199 49.0 56.599602 48.0 61.3074 52.0 66.069199 52.0 67.088799 57.0 74.739403 52.0 78.958504 999.0 81.2323 55.0 82.551102 69.0 83.049698 216.0 84.504402 55.0 89.024002 56.0 104.598396 57.0 109.029602 72.0 113.024696 76.0 115.9207 72.0 117.075897 59.0 121.029404 265.0 125.097099 69.0 147.0448 67.0 151.003799 83.0 152.995605 552.0 171.006302 379.0 187.097198 102.0 205.086807 651.0 261.884308 60.0 269.248413 104.0 277.370911 68.0 287.428192 65.0 301.036011 450.0 325.18869 61.0 327.123413 715.0 330.870789 60.0 431.316803 299.0 432.319794 64.0 476.276489 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332992 PEPMASS=596.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 255.7511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332992 SCANS=11453 59.012501 659.0 59.014 19.0 61.9869 16.0 71.012199 65.0 78.957603 32.0 89.022903 186.0 92.926697 36.0 97.719597 17.0 101.023102 428.0 113.023102 64.0 115.038803 90.0 119.033699 79.0 143.033295 46.0 152.9944 268.0 153.998093 15.0 154.998993 16.0 161.0439 51.0 179.054703 311.0 180.989304 42.0 224.068298 81.0 237.221802 36.0 254.248505 40.0 255.232407 166.0 263.237793 19.0 271.210785 187.0 279.232208 19.0 280.264099 121.0 281.248199 572.0 282.252808 366.0 283.251709 36.0 283.267792 125.0 284.267303 38.0 293.179413 34.0 297.278687 794.0 298.282593 43.0 311.167786 33.0 339.201111 16.0 341.10849 999.0 399.069305 16.0 417.240509 41.0 418.24469 17.0 480.311707 51.0 504.481293 37.0 506.491302 44.0 522.359314 622.0 523.358215 66.0 536.50647 985.0 560.408325 18.0 596.117798 30.0 597.306824 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332993 PEPMASS=428.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantothenic acid (delta mass: 210.0735 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332993 SCANS=11454 50.976101 11.0 57.033901 21.0 57.677299 13.0 59.013 21.0 61.987701 22.0 67.242302 14.0 68.824501 14.0 71.013298 28.0 87.422997 19.0 88.040199 269.0 99.045303 26.0 101.0242 29.0 108.466003 17.0 130.167496 19.0 146.082108 114.0 212.997803 17.0 218.103394 999.0 224.680298 16.0 259.628815 15.0 298.108093 44.0 384.145599 68.0 389.444092 18.0 428.124115 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332994 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332994 SCANS=11455 55.0182 103.0 57.033798 248.0 59.0131 620.0 59.016102 28.0 60.992199 33.0 67.018204 67.0 68.997498 57.0 71.013199 861.0 72.992401 677.0 73.028801 794.0 75.008102 243.0 75.040199 34.0 75.044502 661.0 83.013298 163.0 85.028999 195.0 87.008301 584.0 88.987602 131.0 89.024002 105.0 91.039497 98.0 96.992699 67.0 99.0084 579.0 101.024002 127.0 111.008598 398.0 112.9879 474.0 112.9953 29.0 113.0243 27.0 115.003502 744.0 115.011597 35.0 115.040298 30.0 117.019302 69.0 119.034897 53.0 124.987801 137.0 127.003502 51.0 129.019196 511.0 129.028397 29.0 135.029999 88.0 139.003494 27.0 142.998398 999.0 145.014008 320.0 147.029694 206.0 154.998703 58.0 163.024796 32.0 173.009003 623.0 175.024704 139.0 177.076401 88.0 205.034607 35.0 205.072906 30.0 235.045197 25.0 265.056793 87.0 265.082001 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332995 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 230.0787 Da; putative annotation: N/A; putative formula: C10H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:4412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332995 SCANS=11456 54.427299 21.0 58.0051 54.0 59.0131 340.0 64.419601 26.0 64.441299 26.0 71.013298 357.0 72.992897 69.0 73.6371 22.0 81.085701 24.0 85.029404 42.0 87.008301 50.0 89.0242 291.0 89.508003 27.0 95.013802 37.0 101.024498 157.0 113.024399 65.0 119.035004 174.0 119.945999 31.0 139.114395 25.0 161.554092 28.0 164.320999 29.0 165.437897 27.0 192.611298 29.0 319.103088 999.0 319.472504 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332996 PEPMASS=777.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 598.2826 Da; putative annotation: N/A; putative formula: C31H42N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332996 SCANS=11457 55.018101 41.0 57.033699 40.0 58.0051 15.0 59.009899 27.0 59.010502 17.0 59.013 999.0 59.015999 29.0 69.033699 15.0 71.013 590.0 71.016899 25.0 72.9925 26.0 73.028702 127.0 83.013397 49.0 85.028801 245.0 86.370499 22.0 86.375099 21.0 87.008301 70.0 89.023804 666.0 95.013603 55.0 97.029297 37.0 99.0084 50.0 101.024002 555.0 113.0242 411.0 113.031502 25.0 119.034698 268.0 125.0242 107.0 131.035294 47.0 143.034698 130.0 149.044907 23.0 159.028793 18.0 161.045395 168.0 179.055893 260.0 179.069702 22.0 191.644501 14.0 221.066696 201.0 221.086502 16.0 263.077789 58.0 267.608887 16.0 291.182404 44.0 323.098907 25.0 377.511902 17.0 383.119904 55.0 399.207214 18.0 425.131104 38.0 453.232697 117.0 503.174286 14.0 597.279175 50.0 615.285278 175.0 777.193298 25.0 777.338806 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332997 PEPMASS=928.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 467.1574 Da; putative annotation: N/A; putative formula: C17H29N3O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332997 SCANS=11458 59.012199 180.0 60.323002 44.0 64.911598 47.0 71.012199 157.0 80.247101 46.0 80.911102 61.0 84.5261 53.0 85.028 76.0 87.007698 61.0 89.022797 142.0 91.777397 50.0 99.007401 63.0 101.022797 258.0 120.080299 85.0 124.075699 127.0 150.189896 52.0 221.987305 58.0 245.167297 81.0 291.255096 68.0 299.165314 999.0 461.215515 359.0 593.260315 929.0 597.84082 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332998 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 212.1054 Da; putative annotation: N/A; putative formula: C6H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096992_n:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332998 SCANS=11459 55.382599 102.0 59.012199 163.0 70.645401 138.0 71.012398 688.0 73.028 217.0 76.388901 132.0 83.012604 185.0 85.028198 276.0 101.022903 421.0 103.070099 136.0 109.028397 198.0 111.0429 157.0 113.023003 372.0 123.043701 206.0 137.023193 161.0 146.959702 145.0 151.038803 168.0 159.028595 142.0 161.0448 793.0 174.955597 999.0 188.164398 147.0 203.591507 139.0 268.028015 177.0 289.073212 237.0 314.987213 178.0 359.152802 144.0 373.189697 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017332999 PEPMASS=237.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G10_253:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017332999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017332999 SCANS=11460 53.455399 33.0 53.7939 25.0 55.018002 61.0 57.033699 72.0 58.389099 26.0 59.012901 531.0 59.015598 46.0 59.3806 35.0 60.986401 143.0 63.609901 26.0 68.152496 32.0 71.0131 977.0 72.918297 38.0 73.0289 161.0 80.9646 46.0 83.0131 42.0 85.0289 406.0 86.985703 38.0 87.008301 53.0 87.411102 54.0 89.023903 509.0 95.013199 176.0 97.029297 50.0 99.008499 121.0 101.024101 282.0 112.985397 40.0 113.0243 999.0 120.611198 35.0 131.651505 32.0 161.045303 253.0 237.098007 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333000 PEPMASS=415.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 176.0418 Da; putative annotation: N/A; putative formula: C2N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:059_p1_30min_VM_UR_Claudia_r1_DDA_NEG:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333000 SCANS=11461 113.024498 96.0 120.057404 22.0 128.083801 14.0 133.798798 17.0 133.814697 22.0 133.841904 17.0 133.851807 20.0 133.863007 28.0 133.898193 20.0 133.910507 17.0 133.926895 20.0 138.724106 14.0 142.878906 28.0 167.854507 23.0 175.024704 157.0 199.079895 27.0 199.884003 58.0 199.925003 20.0 199.945801 28.0 199.962799 29.0 200.003601 17.0 200.025696 23.0 200.053101 26.0 200.082397 18.0 200.109299 21.0 200.135193 19.0 200.191299 13.0 200.216293 13.0 207.227097 26.0 221.081604 44.0 239.0923 999.0 262.271393 24.0 270.131012 35.0 278.610596 14.0 281.486389 17.0 283.853302 46.0 330.374512 18.0 330.540405 14.0 330.633301 16.0 330.679199 15.0 341.319702 17.0 341.377106 96.0 341.427002 16.0 341.484985 13.0 342.557098 38.0 349.014191 15.0 352.822815 42.0 397.114502 34.0 398.099792 32.0 409.191498 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333001 PEPMASS=429.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 251.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S091:scan:9529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333001 SCANS=11462 107.034798 27.0 123.041603 62.0 132.040207 40.0 134.059402 154.0 135.062195 20.0 145.061798 31.0 160.035202 22.0 163.031097 11.0 178.0495 999.0 179.052002 140.0 202.0383 37.0 210.073898 25.0 233.009399 13.0 252.082794 41.0 252.100601 20.0 258.007385 317.0 379.04361 67.0 379.075195 17.0 379.091705 17.0 423.117798 36.0 423.141113 36.0 425.092987 338.0 425.108093 35.0 425.150696 27.0 425.178497 54.0 426.061005 71.0 426.104492 161.0 426.1922 71.0 427.126099 72.0 429.088989 54.0 429.173706 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333002 PEPMASS=332.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333002 SCANS=11463 55.4198 20.0 63.117699 22.0 75.4664 21.0 94.028503 495.0 120.044098 108.0 122.023201 55.0 124.038803 146.0 136.038803 81.0 138.054901 118.0 144.195801 21.0 150.055206 32.0 150.209702 25.0 152.035004 26.0 166.049606 137.0 168.065399 999.0 332.113007 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333003 PEPMASS=338.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fabesetron (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_503:scan:6635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333003 SCANS=11464 62.2985 43.0 81.045601 924.0 84.738503 57.0 89.480301 56.0 121.5784 57.0 160.833496 49.0 198.092407 999.0 237.446899 52.0 266.689697 56.0 280.097595 82.0 292.145691 842.0 311.924988 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333004 PEPMASS=571.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 305.0712 Da; putative annotation: N/A; putative formula: C9H16N5O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3D:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333004 SCANS=11465 59.254902 23.0 62.430099 18.0 82.522003 21.0 100.024498 17.0 107.711197 18.0 130.087997 18.0 133.015106 29.0 148.760803 25.0 148.767197 30.0 148.774002 35.0 148.780502 46.0 148.787598 40.0 148.794495 32.0 148.800903 23.0 148.807602 25.0 150.041794 333.0 155.357697 21.0 173.457001 44.0 173.464798 25.0 176.057404 33.0 266.07251 22.0 266.089294 999.0 266.105896 27.0 304.062805 61.0 327.234589 20.0 524.659424 18.0 571.138489 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333005 PEPMASS=336.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Phe (delta mass: 44.0277 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333005 SCANS=11466 53.539101 12.0 64.8936 18.0 64.895401 17.0 94.166496 10.0 101.3508 12.0 107.594498 12.0 123.819199 10.0 124.126297 10.0 124.131699 10.0 126.067902 23.0 127.052002 50.0 135.0905 13.0 144.078506 556.0 147.0457 54.0 164.072403 363.0 164.080505 15.0 225.061996 23.0 248.141205 30.0 274.715607 11.0 292.131714 999.0 304.019104 18.0 336.158203 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333006 PEPMASS=861.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 266.1557 Da; putative annotation: N/A; putative formula: C13H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333006 SCANS=11467 78.958801 70.0 152.989105 71.0 152.990906 257.0 152.992706 577.0 152.994507 925.0 152.996307 999.0 152.998093 675.0 152.999893 349.0 153.001694 102.0 222.996094 68.0 222.999207 110.0 223.002396 115.0 223.0056 76.0 241.002701 103.0 241.006302 225.0 241.009796 357.0 241.013397 367.0 241.016907 242.0 241.020493 122.0 265.137085 93.0 265.141205 210.0 265.145386 337.0 265.149414 358.0 265.153503 240.0 265.157593 123.0 279.223114 195.0 279.227509 362.0 279.231995 509.0 279.236389 438.0 279.240814 267.0 279.245209 111.0 281.238586 70.0 281.243011 132.0 281.247498 189.0 281.252014 164.0 281.2565 100.0 315.038696 185.0 315.044006 316.0 315.049286 396.0 315.054596 298.0 315.059906 171.0 595.247681 74.0 595.261475 247.0 595.275208 426.0 595.289001 554.0 595.302795 430.0 595.316528 254.0 595.330322 91.0 596.281372 71.0 596.295227 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333007 PEPMASS=883.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 288.1378 Da; putative annotation: N/A; putative formula: C18H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333007 SCANS=11468 68.878998 48.0 78.958397 58.0 78.959 66.0 78.959702 44.0 152.989502 104.0 152.991302 327.0 152.992996 654.0 152.994797 999.0 152.996597 979.0 152.998398 621.0 153.000198 287.0 153.001999 69.0 222.997299 63.0 223.000504 93.0 223.003601 85.0 223.006805 51.0 241.003494 116.0 241.007095 228.0 241.010605 340.0 241.014206 318.0 241.0177 197.0 241.021301 87.0 265.138397 93.0 265.142487 185.0 265.146515 280.0 265.150604 266.0 265.154694 165.0 265.158813 72.0 279.219788 72.0 279.224213 215.0 279.228607 368.0 279.233093 474.0 279.237488 363.0 279.241913 210.0 279.246307 64.0 315.03421 79.0 315.03949 193.0 315.0448 318.0 315.05011 362.0 315.055389 253.0 315.060699 135.0 595.250671 143.0 595.264526 364.0 595.27832 604.0 595.292114 708.0 595.305786 505.0 595.31958 275.0 595.333374 82.0 596.285217 69.0 596.299011 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333008 PEPMASS=810.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:5197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333008 SCANS=11469 202.078796 22.0 259.243286 54.0 303.233398 999.0 304.236694 12.0 446.304413 42.0 464.315002 144.0 750.543579 391.0 751.549377 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333009 PEPMASS=488.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 313.1712 Da; putative annotation: N/A; putative formula: C16H27NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:10389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333009 SCANS=11470 54.903198 23.0 57.034302 60.0 59.013599 434.0 71.013603 202.0 72.530502 23.0 72.992996 39.0 73.029099 33.0 75.008499 194.0 85.029198 535.0 87.008598 108.0 89.024101 71.0 95.013603 169.0 98.287903 22.0 99.008598 230.0 103.003601 95.0 110.375 20.0 113.0242 999.0 115.003799 58.0 116.927902 32.0 117.018997 87.0 129.018997 85.0 175.024796 146.0 178.289398 29.0 224.061798 112.0 224.564102 60.0 225.062195 29.0 270.509491 24.0 296.131195 64.0 297.138 588.0 312.161499 601.0 432.464111 27.0 488.192902 151.0 488.2659 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333010 PEPMASS=631.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 104.0264 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333010 SCANS=11471 81.034302 20.0 83.050003 149.0 93.034401 12.0 101.024498 38.0 103.003899 14.0 109.029602 109.0 111.044998 17.0 121.029602 999.0 123.045303 79.0 137.024506 196.0 155.035095 96.0 509.145386 203.0 631.182617 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333011 PEPMASS=390.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 215.1592 Da; putative annotation: N/A; putative formula: C9H21N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333011 SCANS=11472 57.033298 90.0 59.0126 520.0 59.014999 95.0 71.012398 309.0 72.991699 213.0 75.007202 350.0 76.010597 105.0 85.028099 824.0 86.031303 236.0 87.007202 113.0 88.714302 94.0 89.022903 153.0 95.012299 189.0 99.007301 204.0 113.0233 577.0 114.026398 215.0 131.084396 105.0 167.142807 198.0 168.146606 219.0 193.034302 167.0 211.617905 102.0 212.819794 94.0 213.149002 605.0 214.153 999.0 338.595398 98.0 390.185211 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333012 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 180.1148 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333012 SCANS=11473 58.4776 232.0 59.012402 843.0 67.564796 236.0 71.012497 606.0 72.9916 832.0 73.440102 251.0 75.007301 458.0 82.764503 280.0 84.055199 220.0 85.027901 762.0 89.023003 554.0 91.802902 322.0 94.365196 262.0 94.452301 295.0 100.370399 276.0 101.022903 307.0 103.002197 265.0 113.022797 999.0 153.127106 836.0 193.033798 376.0 197.060501 594.0 242.385696 311.0 346.465393 304.0 373.148987 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333013 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 162.0308 Da; putative annotation: N/A; putative formula: C3H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333013 SCANS=11474 59.017502 16.0 89.025497 40.0 101.024803 21.0 113.020401 22.0 132.0242 24.0 133.028595 147.0 135.044098 30.0 161.022705 999.0 162.029602 19.0 162.056305 11.0 179.035095 45.0 189.053406 12.0 323.074188 11.0 341.103912 16.0 503.14801 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333014 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 161.0396 Da; putative annotation: N/A; putative formula: C9H8NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333014 SCANS=11475 68.999603 272.0 69.0103 77.0 70.009003 48.0 96.961998 84.0 96.993401 154.0 120.008003 405.0 134.021896 33.0 134.030106 17.0 148.004898 999.0 148.020599 61.0 149.010498 226.0 150.018906 52.0 162.018097 118.0 162.033401 18.0 163.025208 281.0 163.033401 164.0 164.037003 320.0 173.017303 19.0 178.016006 76.0 178.048798 190.0 178.060394 57.0 179.019699 57.0 179.031494 38.0 189.002899 20.0 190.014099 89.0 191.030304 197.0 218.009506 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333015 PEPMASS=283.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 63.0358 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_08_Algae_11:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333015 SCANS=11476 47.2033 34.0 48.377602 46.0 52.477798 36.0 55.0187 75.0 57.034401 97.0 59.013599 576.0 62.3932 36.0 69.0345 48.0 71.013603 415.0 73.029297 169.0 73.031303 31.0 75.008698 59.0 81.3536 33.0 84.727501 32.0 85.029297 259.0 89.024399 86.0 91.563301 36.0 91.669098 32.0 93.658096 30.0 97.029297 67.0 101.0242 563.0 112.615097 39.0 113.0243 90.0 115.0401 74.0 119.582802 35.0 131.034805 57.0 134.882202 36.0 160.527603 41.0 161.045807 37.0 163.061096 999.0 173.472504 85.0 180.541794 37.0 194.628098 40.0 202.078796 264.0 211.185104 38.0 283.118591 152.0 283.154999 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333016 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 240.0397 Da; putative annotation: N/A; putative formula: C18H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333016 SCANS=11477 50.243301 126.0 53.756401 135.0 53.797199 144.0 59.0121 999.0 60.151402 126.0 60.5546 130.0 71.012199 716.0 85.027901 195.0 89.022598 286.0 101.022797 617.0 104.012901 153.0 113.022797 269.0 115.486099 150.0 119.033501 175.0 139.546906 199.0 179.054794 215.0 292.159088 152.0 355.219086 179.0 381.747894 167.0 419.096497 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333017 PEPMASS=367.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 206.1151 Da; putative annotation: N/A; putative formula: C9H18O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333017 SCANS=11478 55.017601 64.0 57.0331 31.0 58.004601 19.0 59.012501 348.0 69.032997 15.0 71.008598 31.0 71.012398 636.0 72.991501 52.0 73.0243 19.0 73.028099 334.0 75.007004 25.0 80.963699 17.0 83.012398 162.0 85.028099 359.0 87.007202 40.0 87.054802 16.0 87.1446 15.0 89.023003 203.0 91.798401 43.0 95.012199 34.0 97.028099 44.0 99.007301 183.0 101.016296 39.0 101.023003 999.0 101.028198 16.0 101.0299 22.0 112.0028 23.0 113.023003 387.0 115.038498 35.0 124.005898 33.0 125.022903 44.0 125.033997 15.0 129.018707 15.0 131.033493 48.0 143.033798 43.0 158.5439 16.0 159.029007 77.0 161.044403 343.0 181.875305 19.0 187.035294 53.0 195.042999 17.0 235.100403 16.0 235.117996 731.0 235.142395 17.0 248.557907 16.0 251.0345 62.0 279.108093 23.0 307.097595 50.0 367.117401 39.0 367.160889 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333018 PEPMASS=396.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 175.9795 Da; putative annotation: N/A; putative formula: C6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333018 SCANS=11479 54.468102 36.0 60.677898 35.0 67.057503 35.0 71.606903 36.0 75.9627 35.0 78.958702 98.0 85.446297 36.0 93.045799 60.0 97.599602 36.0 124.349701 38.0 147.043594 313.0 148.051498 448.0 160.774399 35.0 165.054306 91.0 191.033493 77.0 192.041397 70.0 220.072601 999.0 227.647705 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333019 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 88.0182 Da; putative annotation: N/A; putative formula: C2H5N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333019 SCANS=11480 71.012398 853.0 73.028099 150.0 75.007401 281.0 83.012497 164.0 85.028 999.0 85.0326 75.0 87.007599 222.0 89.023102 509.0 89.028099 97.0 95.012199 291.0 95.076202 58.0 99.007202 369.0 101.022797 702.0 113.023102 595.0 119.033798 181.0 129.0336 68.0 131.034195 239.0 144.887604 61.0 161.044296 372.0 209.420807 67.0 221.066406 262.0 275.589905 62.0 294.912598 66.0 913.964783 77.0 957.50592 324.0 989.657776 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333020 PEPMASS=671.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 522.1748 Da; putative annotation: N/A; putative formula: C25H30O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333020 SCANS=11481 59.012501 999.0 67.017403 169.0 68.774696 60.0 68.996803 297.0 69.033096 117.0 69.195801 304.0 69.200104 171.0 71.012497 499.0 73.028198 292.0 85.028397 69.0 89.023003 652.0 95.012299 64.0 95.049004 357.0 96.775597 106.0 96.781502 106.0 99.0075 349.0 99.414101 59.0 101.023201 458.0 111.0075 348.0 111.600403 62.0 113.023102 81.0 115.145302 52.0 117.518898 50.0 121.028099 234.0 123.043701 92.0 125.023003 146.0 127.0382 70.0 131.0336 111.0 132.973404 60.0 139.002396 120.0 139.038498 106.0 147.044296 63.0 149.023407 290.0 149.0439 447.0 165.054703 86.0 169.012497 98.0 201.764206 53.0 236.694199 59.0 275.092712 739.0 307.081207 497.0 345.097107 111.0 377.123688 538.0 411.322998 61.0 460.116486 69.0 535.16333 80.0 548.444885 56.0 603.876282 64.0 626.726318 67.0 654.522705 73.0 671.216187 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333021 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_3:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333021 SCANS=11482 57.033298 21.0 61.987 45.0 65.001999 106.0 81.033302 14.0 83.010201 12.0 83.012604 114.0 85.064499 37.0 92.927597 26.0 103.9189 812.0 103.924698 14.0 109.064598 113.0 122.035896 11.0 123.043999 46.0 125.023201 999.0 125.027702 10.0 126.026604 44.0 126.903702 28.0 127.075203 41.0 130.991302 78.0 149.912003 214.0 150.9142 37.0 151.075302 186.0 151.111404 20.0 160.841003 17.0 166.909698 12.0 167.922699 25.0 194.0811 15.0 194.9048 17.0 195.065506 170.0 195.137405 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333022 PEPMASS=501.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 340.2258 Da; putative annotation: N/A; putative formula: C20H36S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333022 SCANS=11483 53.473099 13.0 53.475899 46.0 55.018002 76.0 57.0336 43.0 59.012901 514.0 71.013 589.0 72.992302 21.0 73.028702 217.0 83.013199 107.0 85.0289 278.0 87.008102 29.0 89.023804 143.0 95.013298 39.0 97.028999 24.0 99.0084 79.0 101.024002 654.0 113.0242 259.0 119.034698 48.0 125.0243 24.0 129.019196 11.0 131.0345 10.0 143.034897 41.0 159.029602 51.0 161.045303 282.0 179.056 22.0 221.067001 20.0 319.212585 308.0 481.265015 999.0 481.321686 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333023 PEPMASS=181.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 71.0006 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_08:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333023 SCANS=11484 50.090199 85.0 60.230301 34.0 65.997002 116.0 68.012398 54.0 68.993896 59.0 68.997498 38.0 74.635803 42.0 84.890701 36.0 90.901802 44.0 92.916702 258.0 92.924103 156.0 92.990402 121.0 95.028099 53.0 109.040703 592.0 110.024498 570.0 119.0242 52.0 135.896194 40.0 135.905899 43.0 137.0289 999.0 137.042297 977.0 146.001999 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333024 PEPMASS=637.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 476.3869 Da; putative annotation: N/A; putative formula: C30H52O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333024 SCANS=11485 59.012402 335.0 65.617798 54.0 71.012299 948.0 72.991302 45.0 73.028 360.0 83.012199 73.0 85.028099 346.0 85.822502 50.0 89.022797 208.0 97.028 64.0 99.007301 93.0 101.022903 999.0 104.999702 61.0 113.022903 662.0 130.691193 57.0 152.740005 58.0 159.029007 180.0 161.044403 926.0 170.440598 58.0 183.669907 55.0 187.096405 65.0 201.730698 50.0 243.639099 56.0 293.212311 81.0 591.427429 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333025 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 354.2046 Da; putative annotation: N/A; putative formula: C19H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096889_n:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333025 SCANS=11486 55.5336 77.0 59.012402 493.0 64.297302 94.0 71.012299 396.0 73.027901 194.0 75.007401 481.0 78.192902 86.0 79.677101 95.0 83.669701 82.0 89.022903 755.0 97.546898 88.0 99.007301 117.0 101.022903 405.0 113.022903 177.0 125.023201 298.0 131.033493 117.0 145.085907 999.0 149.044601 239.0 168.005005 238.0 197.044495 116.0 248.000397 115.0 371.206787 180.0 503.137512 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333026 PEPMASS=797.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 648.2122 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333026 SCANS=11487 59.012901 242.0 71.012901 197.0 73.028503 237.0 74.388397 193.0 89.0233 999.0 101.023399 726.0 113.023399 586.0 131.033905 724.0 143.034698 254.0 146.149994 215.0 149.044907 678.0 161.0448 561.0 161.281006 198.0 179.055298 259.0 221.065796 340.0 221.2258 403.0 251.078094 349.0 331.833496 209.0 395.117615 584.0 395.687592 210.0 450.845886 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333027 PEPMASS=985.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.4276 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333027 SCANS=11488 71.012398 322.0 72.991699 395.0 73.028198 72.0 74.432198 33.0 75.007401 306.0 81.596397 32.0 85.028099 511.0 87.007301 117.0 87.143402 40.0 89.022903 130.0 95.0121 61.0 99.007202 267.0 101.023003 80.0 103.002502 219.0 105.017502 36.0 109.028099 52.0 113.023003 999.0 115.002502 84.0 117.017601 55.0 121.725403 36.0 121.9282 36.0 129.018005 61.0 131.033203 74.0 132.0513 34.0 133.027802 44.0 134.035995 54.0 135.043793 641.0 157.012695 57.0 161.022995 359.0 167.954102 44.0 175.023895 196.0 179.033707 305.0 179.137497 33.0 193.034302 439.0 197.0448 140.0 235.046005 55.0 267.067993 50.0 285.040802 66.0 300.194611 39.0 300.229095 35.0 304.810394 48.0 311.055695 61.0 351.056488 706.0 471.348907 74.0 647.370728 51.0 805.405029 47.0 823.410522 174.0 824.404297 43.0 921.244873 51.0 985.450806 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333028 PEPMASS=317.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0165 Da; putative annotation: Piperonylic Acid; putative formula: C8H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:6615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333028 SCANS=11489 55.096199 112.0 57.033901 228.0 63.023399 462.0 64.942398 130.0 65.0028 497.0 65.0392 361.0 67.0186 381.0 83.013702 489.0 91.018799 999.0 95.013702 170.0 99.926003 578.0 102.005203 142.0 107.014 369.0 108.825996 162.0 109.029503 855.0 109.781303 133.0 124.016701 189.0 135.008896 617.0 151.003601 240.0 151.039902 138.0 152.011597 180.0 153.019394 395.0 163.003799 143.0 195.686401 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333029 PEPMASS=827.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2136 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333029 SCANS=11490 51.264301 224.0 59.012402 447.0 70.120499 214.0 71.012497 274.0 78.4104 243.0 78.532997 270.0 81.862701 231.0 85.075699 293.0 89.023003 873.0 96.958702 999.0 101.022903 565.0 113.0233 409.0 119.034401 251.0 139.127701 270.0 161.0448 936.0 179.055206 526.0 213.604797 286.0 606.688904 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333030 PEPMASS=519.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1365 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333030 SCANS=11491 50.278099 18.0 55.0173 24.0 57.033199 70.0 57.9888 20.0 59.012402 278.0 65.664101 21.0 66.503899 18.0 71.012398 297.0 72.9916 295.0 73.028 95.0 75.007202 544.0 83.012398 42.0 84.020203 21.0 85.028 649.0 87.007103 134.0 89.022903 122.0 95.012398 115.0 97.028 45.0 99.007301 630.0 101.023003 91.0 103.002197 124.0 111.0065 27.0 113.014999 36.0 113.023003 999.0 113.028999 23.0 115.002296 63.0 117.017998 63.0 129.017899 78.0 131.0336 77.0 133.013199 38.0 139.002304 40.0 157.013306 75.0 167.106995 77.0 173.044403 30.0 175.024094 76.0 193.0345 205.0 213.963501 21.0 229.460098 21.0 235.044693 60.0 351.056 823.0 362.182709 31.0 519.168518 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333031 PEPMASS=694.687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.0571 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_59.48:scan:3125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333031 SCANS=11492 237.221298 122.0 263.236908 101.0 266.246796 19.0 268.26239 28.0 349.346497 193.0 365.377686 23.0 366.37149 165.0 367.356415 119.0 392.386993 717.0 408.382111 114.0 600.602295 155.0 616.598877 149.0 618.614502 241.0 630.609985 10.0 646.572815 18.0 648.62323 999.0 649.638916 12.0 694.633301 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333032 PEPMASS=535.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 386.1587 Da; putative annotation: N/A; putative formula: C19H30O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333032 SCANS=11493 59.012501 118.0 67.650398 157.0 67.654297 76.0 71.012497 134.0 89.023003 277.0 100.643898 38.0 101.023102 170.0 104.124901 30.0 113.023102 62.0 131.033905 133.0 137.256302 30.0 149.044601 291.0 161.044601 60.0 165.293304 31.0 191.055405 113.0 192.822693 35.0 223.896103 30.0 336.055908 39.0 445.111298 35.0 489.197601 999.0 535.205505 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333033 PEPMASS=213.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333033 SCANS=11494 55.017502 24.0 59.012501 33.0 67.017601 30.0 68.996498 16.0 69.033203 77.0 69.173203 57.0 69.177299 34.0 72.991699 23.0 79.955902 42.0 81.033302 32.0 93.033401 19.0 95.012497 68.0 95.048897 27.0 96.778099 38.0 97.028099 45.0 97.064499 35.0 99.007401 24.0 107.012497 645.0 107.048897 34.0 107.085197 138.0 108.020401 18.0 109.027802 55.0 109.064301 18.0 111.080101 123.0 121.028297 19.0 122.035301 23.0 123.007301 222.0 123.043602 62.0 123.080002 18.0 124.015602 18.0 125.022903 460.0 125.059303 71.0 125.095703 106.0 139.064102 19.0 139.075104 546.0 149.023605 17.0 151.002197 222.0 151.038498 49.0 151.075195 91.0 169.013 999.0 169.023605 22.0 169.0495 16.0 169.0858 53.0 183.065002 19.0 194.992203 14.0 195.029297 17.0 212.985199 52.0 213.003098 360.0 213.038803 156.0 213.0755 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333034 PEPMASS=313.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 84.5189 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333034 SCANS=11495 62.964802 19.0 67.030296 50.0 78.959198 999.0 78.9683 32.0 96.969299 185.0 110.035301 329.0 111.019402 797.0 120.966003 106.0 141.102493 29.0 150.979401 30.0 158.917007 31.0 158.927704 168.0 174.977295 160.0 185.092194 99.0 192.9888 227.0 210.999298 659.0 272.956085 20.0 290.968597 103.0 304.041992 63.0 313.184906 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333035 PEPMASS=577.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 236.1596 Da; putative annotation: N/A; putative formula: C15H24S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333035 SCANS=11496 59.013 204.0 61.987598 301.0 65.341003 57.0 71.0131 359.0 78.985298 148.0 79.563202 58.0 79.956596 71.0 80.9646 999.0 80.966698 93.0 85.029099 76.0 87.008202 136.0 89.023903 669.0 91.912804 98.0 94.980499 308.0 100.898003 60.0 101.0242 249.0 105.117401 61.0 106.980499 58.0 107.140297 55.0 112.982101 56.0 112.985703 188.0 113.0243 140.0 115.920898 70.0 119.034897 191.0 130.086899 58.0 130.944107 79.0 134.975693 103.0 136.991302 58.0 143.034698 100.0 148.991104 145.0 152.986298 224.0 162.911194 69.0 164.986206 374.0 165.128296 93.0 170.363693 64.0 179.055695 316.0 183.138901 440.0 184.1418 68.0 225.007706 328.0 253.218002 81.0 275.202515 63.0 277.217712 79.0 293.212891 136.0 299.042786 66.0 314.070587 63.0 341.108795 379.0 492.702698 66.0 519.428711 60.0 559.460693 57.0 577.26709 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333036 PEPMASS=541.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 362.2451 Da; putative annotation: N/A; putative formula: C16H35N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:12325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333036 SCANS=11497 50.8241 100.0 53.5751 100.0 59.013 728.0 61.987499 152.0 62.008202 102.0 62.3554 115.0 63.6707 99.0 66.701202 110.0 70.611702 117.0 71.013199 603.0 75.008102 169.0 76.659798 133.0 84.955803 108.0 89.024002 999.0 91.913399 151.0 96.790497 121.0 98.004601 124.0 101.0243 232.0 108.752098 108.0 112.985703 124.0 113.024399 516.0 119.034897 357.0 125.262001 132.0 149.945404 124.0 151.780899 131.0 179.056198 350.0 197.843903 156.0 210.2397 119.0 217.636505 112.0 249.061005 151.0 268.180786 127.0 312.964508 129.0 366.182709 123.0 480.355011 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333037 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 252.0999 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333037 SCANS=11498 65.003197 16.0 81.0345 70.0 93.034599 150.0 95.013901 80.0 96.9599 13.0 107.013901 304.0 108.021797 100.0 109.029602 515.0 109.596802 14.0 111.045303 23.0 121.029602 69.0 123.008904 475.0 123.045303 33.0 124.016701 78.0 125.024498 56.0 135.009094 15.0 137.024506 399.0 145.029404 18.0 147.901306 20.0 147.9104 24.0 147.921204 32.0 147.929993 25.0 149.995895 231.0 151.003799 999.0 152.011703 30.0 153.0121 22.0 153.019394 867.0 153.026703 24.0 158.951096 22.0 165.019104 23.0 166.998703 277.0 168.006607 14.0 169.005997 27.0 169.014297 926.0 169.022995 23.0 173.502502 15.0 193.013901 14.0 202.044296 34.0 202.050201 34.0 202.078796 482.0 202.096603 31.0 202.100998 48.0 213.149399 19.0 257.04541 83.0 259.061096 549.0 301.071899 59.0 313.056793 26.0 375.108612 22.0 403.10321 22.0 421.114014 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333038 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333038 SCANS=11499 55.0186 329.0 57.0336 134.0 59.014 999.0 61.987099 93.0 68.997002 381.0 69.0345 49.0 71.0131 286.0 71.021004 87.0 73.0289 164.0 80.965797 80.0 83.013802 27.0 85.026901 136.0 86.000397 55.0 87.009102 717.0 89.023399 906.0 92.054199 113.0 97.026901 29.0 101.023903 193.0 111.020897 374.0 112.026497 141.0 112.985802 220.0 113.027 189.0 134.022797 68.0 144.997406 249.0 145.055298 107.0 147.043503 72.0 148.047394 252.0 155.081207 920.0 163.007004 208.0 165.071503 475.0 191.082199 163.0 235.112396 91.0 235.159698 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333039 PEPMASS=1089.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 666.1944 Da; putative annotation: N/A; putative formula: C47H26N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333039 SCANS=11500 109.029503 109.0 111.045197 250.0 113.024498 19.0 121.029602 204.0 123.045197 287.0 127.0401 16.0 137.024506 223.0 155.035095 329.0 161.045593 65.0 173.045593 16.0 173.497894 40.0 202.078796 97.0 285.0979 51.0 299.077209 51.0 317.087799 48.0 405.11911 154.0 423.1297 377.0 449.108887 61.0 455.119293 22.0 509.145508 31.0 517.317078 99.0 527.155823 260.0 543.150513 41.0 561.161072 999.0 587.139404 10.0 665.187012 336.0 679.370605 10.0 699.192505 52.0 1089.320435 20.0 1089.532104 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333040 PEPMASS=597.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid benzyl ester (delta mass: 370.1109 Da; putative annotation: N/A; putative formula: C13H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333040 SCANS=11501 83.013802 29.0 85.029503 31.0 89.024399 12.0 92.026802 30.0 93.034599 356.0 95.013901 11.0 101.024399 67.0 107.050301 20.0 113.024498 56.0 121.029602 350.0 136.016693 15.0 137.024506 621.0 143.034897 15.0 145.029602 12.0 151.040207 12.0 161.024506 16.0 161.045593 62.0 191.056396 15.0 197.060806 102.0 199.076508 48.0 202.078796 74.0 209.060699 12.0 221.066803 18.0 227.071396 403.0 281.066711 117.0 299.077301 74.0 353.087708 66.0 389.254608 13.0 443.119293 999.0 551.176819 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333041 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333041 SCANS=11502 55.017899 14.0 57.033501 42.0 59.012699 681.0 59.263802 11.0 71.012703 167.0 72.992104 20.0 73.028397 20.0 74.023697 37.0 75.007698 174.0 75.027 12.0 78.957802 10.0 83.012703 12.0 85.028397 647.0 87.007698 247.0 89.0233 364.0 94.028702 19.0 97.028397 124.0 99.007599 62.0 101.023399 47.0 105.018303 201.0 111.007797 20.0 113.0233 35.0 117.018303 14.0 119.033997 17.0 121.049698 10.0 128.034393 26.0 129.018204 186.0 131.034103 27.0 141.017899 26.0 146.969696 33.0 149.044693 25.0 159.0289 67.0 164.943497 11.0 168.014404 37.0 177.039597 86.0 195.0504 120.0 207.049896 15.0 219.050903 15.0 237.061203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333042 PEPMASS=791.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 642.2039 Da; putative annotation: N/A; putative formula: C28H42N4O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333042 SCANS=11503 59.012798 476.0 63.0783 113.0 71.012802 488.0 73.028801 141.0 85.028503 231.0 89.023399 535.0 101.023399 416.0 113.023399 999.0 128.034393 307.0 128.710495 119.0 131.033997 780.0 149.044098 269.0 220.731598 308.0 224.749298 143.0 276.091797 128.0 330.237 129.0 482.715912 170.0 710.362305 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333043 PEPMASS=306.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 129.0426 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333043 SCANS=11504 52.004398 23.0 59.012901 56.0 64.768204 20.0 71.012901 91.0 72.992104 39.0 75.0075 48.0 80.706299 24.0 85.028702 40.0 87.007896 34.0 89.023399 57.0 91.655998 20.0 98.023903 23.0 99.007797 100.0 100.038902 19.0 102.018997 78.0 105.297096 22.0 112.038902 27.0 113.023499 26.0 116.070503 60.0 117.018402 45.0 117.074303 26.0 123.1129 22.0 128.034302 999.0 128.045197 47.0 129.018494 193.0 130.086197 41.0 130.652802 23.0 131.034607 28.0 142.480392 20.0 146.044693 28.0 149.982101 27.0 158.045303 26.0 159.029404 56.0 170.045303 29.0 177.039703 405.0 188.091995 50.0 191.945099 26.0 200.070801 29.0 218.081802 47.0 306.085114 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333044 PEPMASS=197.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333044 SCANS=11505 81.034103 15.0 91.018799 12.0 107.050102 10.0 108.021698 19.0 109.029602 742.0 109.041496 12.0 109.065903 48.0 111.045197 14.0 125.024498 20.0 135.045395 15.0 149.024704 18.0 152.895096 10.0 153.019394 999.0 153.054703 39.0 153.091904 22.0 167.035202 48.0 178.998596 32.0 197.009201 408.0 197.045593 74.0 197.081299 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333045 PEPMASS=567.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333045 SCANS=11506 56.5877 25.0 78.959198 19.0 152.996002 184.0 171.006195 11.0 227.032196 52.0 245.043396 15.0 281.248688 999.0 509.288605 492.0 567.242371 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333046 PEPMASS=227.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 58.0049 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333046 SCANS=11507 59.0121 51.0 72.991402 136.0 75.007103 54.0 121.027702 10.0 123.044098 14.0 136.015198 417.0 137.022995 20.0 151.038803 999.0 181.049393 15.0 227.055405 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333047 PEPMASS=1532.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 809.5942 Da; putative annotation: N/A; putative formula: C46H84NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333047 SCANS=11508 140.012207 29.0 196.038696 38.0 205.196198 20.0 239.237 21.0 259.242615 69.0 300.967896 26.0 303.233612 674.0 304.237793 32.0 418.273102 54.0 436.283905 125.0 722.513794 999.0 723.516602 85.0 1532.109619 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333048 PEPMASS=1576.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 785.5933 Da; putative annotation: N/A; putative formula: C55H79NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333048 SCANS=11509 140.0121 45.0 196.038193 38.0 229.195694 21.0 283.267792 414.0 284.27121 19.0 327.233612 210.0 328.236115 11.0 480.310486 47.0 790.540771 999.0 790.676575 12.0 791.544128 112.0 816.557373 14.0 1576.13855 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333049 PEPMASS=1564.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 803.5466 Da; putative annotation: N/A; putative formula: C46H78NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333049 SCANS=11510 140.011993 33.0 152.996201 13.0 196.0383 29.0 229.197205 20.0 253.2173 410.0 254.221207 10.0 255.233597 11.0 283.243011 104.0 300.968811 26.0 327.233704 173.0 450.262787 44.0 760.493225 999.0 761.497314 106.0 1564.026978 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333050 PEPMASS=260.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 81.9535 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333050 SCANS=11511 36.9659 72.0 41.9986 12.0 45.991001 12.0 61.985298 353.0 63.322399 12.0 63.476898 12.0 63.646099 12.0 66.033699 12.0 79.955704 43.0 80.960403 58.0 81.129898 12.0 81.949699 58.0 82.964203 29.0 85.0289 12.0 92.050697 12.0 99.924896 14.0 106.036797 12.0 107.049301 14.0 108.040398 12.0 109.0345 12.0 110.089203 12.0 112.002602 12.0 116.928101 12.0 117.619003 12.0 120.0103 12.0 122.023201 14.0 125.050301 12.0 134.056396 123.0 135.045898 29.0 136.042404 29.0 137.052307 14.0 150.054901 72.0 152.061996 14.0 160.037003 29.0 163.023407 43.0 165.005005 43.0 176.034805 58.0 177.037598 72.0 177.475403 14.0 178.048798 999.0 178.1819 14.0 179.049698 58.0 179.885605 14.0 180.053406 199.0 189.021805 14.0 192.030502 14.0 219.115494 14.0 258.002899 43.0 258.244385 14.0 259.936493 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333051 PEPMASS=619.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309085 FA 18:3+2O (delta mass: 310.2162 Da; putative annotation: N/A; putative formula: C19H26N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333051 SCANS=11512 81.034897 11.0 83.050598 34.0 99.082497 383.0 113.098297 16.0 121.103104 46.0 125.097801 63.0 135.082199 10.0 137.097 12.0 141.128799 23.0 163.111603 27.0 165.127197 26.0 171.100906 28.0 185.116699 549.0 195.101105 21.0 207.138107 53.0 209.117294 832.0 220.147003 29.0 221.154297 73.0 236.105499 87.0 291.196991 337.0 293.176605 53.0 305.175995 15.0 307.191498 11.0 309.207611 999.0 311.222412 11.0 313.238098 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333052 PEPMASS=615.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 436.2305 Da; putative annotation: N/A; putative formula: C18H32N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333052 SCANS=11513 50.360901 25.0 51.973701 18.0 55.0182 47.0 57.033901 48.0 58.005402 23.0 59.013302 999.0 59.0163 36.0 59.2463 19.0 59.530998 20.0 60.822701 19.0 68.3647 24.0 68.367798 35.0 69.033997 33.0 71.013397 720.0 72.992401 30.0 73.029099 122.0 76.8396 20.0 83.013397 92.0 83.429604 25.0 85.029099 263.0 87.008598 76.0 89.018997 46.0 89.0242 657.0 95.013603 50.0 97.029602 52.0 99.009003 46.0 101.024399 638.0 111.008698 25.0 113.024498 418.0 119.035004 254.0 125.024101 65.0 131.034897 39.0 143.034805 90.0 149.045502 35.0 161.045807 157.0 163.182297 22.0 171.572403 26.0 179.055893 217.0 196.712708 23.0 215.157806 22.0 221.066696 53.0 245.067795 29.0 263.078186 36.0 291.182892 108.0 435.222809 42.0 445.319305 29.0 453.233093 481.0 538.21991 25.0 612.623291 28.0 615.286926 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333053 PEPMASS=527.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 348.2144 Da; putative annotation: N/A; putative formula: C17H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333053 SCANS=11514 53.392502 96.0 55.811501 97.0 59.0131 999.0 59.884701 106.0 70.834297 109.0 71.013298 614.0 73.028801 240.0 74.287102 105.0 75.102699 118.0 75.354202 112.0 75.913902 106.0 85.0289 236.0 86.000099 128.0 89.024002 320.0 94.282303 122.0 101.024101 900.0 103.749802 124.0 105.190804 125.0 113.024803 387.0 119.034897 204.0 123.218697 120.0 129.250793 143.0 143.035095 123.0 144.175995 130.0 150.175095 113.0 161.046005 173.0 179.055603 206.0 210.892899 120.0 239.005798 163.0 319.213104 339.0 481.264801 988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333054 PEPMASS=653.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 369.0553 Da; putative annotation: N/A; putative formula: C12H19NO8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_R:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333054 SCANS=11515 50.015301 16.0 63.3563 14.0 63.9617 254.0 64.969498 238.0 65.111 16.0 74.1147 17.0 75.589104 17.0 76.894897 17.0 78.852798 16.0 85.798401 17.0 118.966599 27.0 139.993805 220.0 141.001602 999.0 142.005203 20.0 152.011505 28.0 164.075302 299.0 168.809998 19.0 198.059402 918.0 199.063797 76.0 209.985703 23.0 221.986298 27.0 222.992996 29.0 240.106598 148.0 284.095886 807.0 285.101898 122.0 286.095612 21.0 326.011597 202.0 353.036804 19.0 353.1698 18.0 354.044006 77.0 358.001404 238.0 358.06601 75.0 363.43399 21.0 386.059601 644.0 387.064697 63.0 401.0383 19.0 625.158875 41.0 653.15332 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333055 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:7946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333055 SCANS=11516 52.6833 36.0 57.033901 59.0 59.432499 49.0 67.0075 51.0 67.886497 45.0 74.4217 45.0 80.490799 60.0 80.899101 41.0 83.049797 85.0 87.519203 45.0 98.749199 51.0 109.029297 196.0 121.029503 331.0 121.365402 47.0 123.008698 91.0 123.981499 47.0 147.045105 141.0 150.032104 61.0 161.060699 67.0 165.019608 53.0 165.055603 999.0 166.058594 67.0 169.013901 213.0 171.930298 57.0 179.070999 253.0 193.0504 190.0 195.066193 84.0 259.322205 55.0 259.996307 80.0 302.877289 65.0 311.846588 56.0 315.124115 184.0 331.354706 64.0 345.134399 257.0 389.124298 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333056 PEPMASS=422.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:9714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333056 SCANS=11517 60.901001 39.0 61.987701 999.0 64.028198 51.0 69.9076 50.0 75.254501 47.0 78.958504 84.0 82.046097 58.0 82.669601 51.0 83.049599 206.0 88.971703 47.0 91.914398 72.0 109.029198 265.0 121.029404 204.0 134.047501 58.0 134.421906 45.0 139.076508 226.0 139.356796 49.0 142.550598 44.0 144.700699 57.0 158.895798 49.0 159.028793 49.0 168.475098 51.0 177.696594 51.0 203.348694 55.0 205.087006 328.0 205.123398 92.0 213.055801 610.0 214.059204 221.0 219.390305 49.0 237.113495 220.0 237.532593 47.0 259.361908 50.0 279.12439 83.0 327.12381 82.0 328.562286 62.0 359.150085 829.0 360.153992 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333057 PEPMASS=439.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 258.0136 Da; putative annotation: N/A; putative formula: C9H2N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333057 SCANS=11518 53.853001 11.0 55.018902 11.0 57.034401 21.0 57.930698 17.0 59.009499 17.0 59.010799 20.0 59.013901 999.0 59.016998 16.0 69.034599 22.0 71.013901 432.0 72.993103 35.0 73.029503 266.0 75.008797 82.0 75.283798 13.0 83.014 48.0 85.029503 172.0 86.0009 36.0 87.008797 115.0 87.045197 35.0 89.024498 269.0 93.033997 16.0 95.014 28.0 99.008698 55.0 101.024498 392.0 103.040199 139.0 113.024498 132.0 115.039803 67.0 119.034897 153.0 121.029503 347.0 125.024498 42.0 127.040802 18.0 131.034805 67.0 140.343094 13.0 142.282104 14.0 143.035004 104.0 145.050598 41.0 163.061493 323.0 169.798492 14.0 179.056503 55.0 205.071899 245.0 231.051605 26.0 247.119995 20.0 249.061905 309.0 255.685394 16.0 290.240692 16.0 371.099304 103.0 375.795898 16.0 380.235413 17.0 393.179993 40.0 427.33371 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333058 PEPMASS=292.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 80.9601 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333058 SCANS=11519 50.521801 28.0 50.6269 30.0 70.271896 28.0 73.928596 29.0 76.514099 27.0 77.912102 30.0 79.513 30.0 79.957703 250.0 80.965599 764.0 81.964798 50.0 87.286903 31.0 91.014198 27.0 105.225197 28.0 111.727798 33.0 131.023407 29.0 133.0495 60.0 152.234299 27.0 160.842499 36.0 206.882904 32.0 207.167892 31.0 212.003601 102.0 213.007401 999.0 279.949402 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333059 PEPMASS=823.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 496.0835 Da; putative annotation: N/A; putative formula: C18H20N6O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333059 SCANS=11520 61.617802 37.0 69.205803 41.0 71.280701 39.0 72.266197 44.0 82.375298 43.0 83.049797 123.0 84.950798 45.0 84.957603 39.0 89.024002 40.0 91.913597 100.0 109.029198 119.0 111.996201 50.0 115.767097 45.0 121.029404 333.0 143.012207 52.0 147.045303 50.0 165.055496 353.0 174.306595 47.0 179.071198 290.0 195.829697 53.0 205.086807 688.0 206.0905 64.0 233.859497 49.0 265.192413 47.0 299.990814 228.0 300.995087 68.0 314.007294 65.0 315.014404 749.0 316.018188 113.0 327.123413 999.0 328.126892 164.0 343.854004 49.0 345.133911 488.0 346.137787 108.0 398.417297 67.0 426.388 56.0 477.066986 622.0 477.175812 265.0 478.071014 184.0 479.690796 54.0 757.49823 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333060 PEPMASS=821.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 494.1792 Da; putative annotation: N/A; putative formula: C19H27N8O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:8252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333060 SCANS=11521 51.4907 35.0 54.570599 39.0 65.319702 43.0 69.919197 44.0 71.013298 66.0 83.049797 224.0 88.383003 50.0 89.024002 65.0 99.0448 95.0 102.263 53.0 108.621597 46.0 109.029404 94.0 115.055901 46.0 119.977798 48.0 121.029198 508.0 121.860802 46.0 125.846199 46.0 131.184799 51.0 135.044998 97.0 135.940094 52.0 137.0242 257.0 141.808807 48.0 147.045197 147.0 157.759094 55.0 161.061096 175.0 179.071899 188.0 203.071396 436.0 205.0867 999.0 221.082397 110.0 300.999695 76.0 325.108093 585.0 326.112213 112.0 327.123505 917.0 328.127594 218.0 338.319397 55.0 343.119904 255.0 390.517395 56.0 477.175415 130.0 582.241577 58.0 649.603882 64.0 706.481079 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333061 PEPMASS=444.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 97.949 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333061 SCANS=11522 78.960403 99.0 96.960701 431.0 96.969498 37.0 152.005295 84.0 210.995499 52.0 347.040497 999.0 398.968506 72.0 408.94751 73.0 445.006989 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333062 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0891 Da; putative annotation: N/A; putative formula: C7H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:4457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333062 SCANS=11523 50.895199 171.0 51.058201 200.0 52.558102 194.0 57.462799 230.0 59.0131 506.0 59.3685 237.0 62.0816 229.0 67.361603 207.0 69.625298 190.0 70.6604 187.0 71.013199 346.0 75.022301 213.0 78.007401 217.0 85.028999 336.0 86.867897 213.0 89.024002 999.0 96.480103 187.0 101.0243 854.0 103.071999 226.0 113.0242 550.0 119.035103 336.0 143.035095 266.0 144.744003 243.0 146.027695 207.0 161.045593 267.0 169.014496 273.0 204.145706 220.0 210.142303 238.0 225.089005 236.0 225.203094 220.0 262.946289 225.0 270.375 258.0 295.140106 941.0 299.558289 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333063 PEPMASS=577.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ophthalmic acid CollisionEnergy:102040 (delta mass: 289.1277 Da; putative annotation: N/A; putative formula: C11H19N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_F:scan:3000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333063 SCANS=11524 52.059399 13.0 59.012402 16.0 64.568604 13.0 65.792801 12.0 74.023201 152.0 75.473602 14.0 100.0392 68.0 102.054802 23.0 112.0392 28.0 115.086601 15.0 116.9272 110.0 117.927399 31.0 119.015999 13.0 126.778 14.0 128.033997 219.0 141.065903 70.0 145.061005 24.0 146.044907 73.0 148.353104 14.0 159.076401 248.0 167.045105 78.0 169.097397 65.0 185.056396 49.0 195.076904 492.0 196.0802 19.0 208.108307 19.0 213.087402 106.0 226.119003 264.0 233.0065 22.0 270.109802 633.0 271.112 24.0 288.1203 999.0 289.124908 32.0 347.38269 16.0 361.179199 14.0 464.239502 15.0 577.248474 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333064 PEPMASS=776.633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 597.5766 Da; putative annotation: N/A; putative formula: C41H76NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:9M.N11:scan:13963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333064 SCANS=11525 59.013401 225.0 71.013702 104.0 89.024101 444.0 101.0242 134.0 113.0233 171.0 119.034798 294.0 143.032501 94.0 143.034897 77.0 149.0457 65.0 161.045807 120.0 179.055099 368.0 179.063293 54.0 324.292114 115.0 342.299713 106.0 342.30719 71.0 504.352509 999.0 505.354309 57.0 505.358887 55.0 698.55072 237.0 698.558777 314.0 698.566895 191.0 698.572327 113.0 698.585815 53.0 716.569214 939.0 716.585571 105.0 716.593811 67.0 717.569214 105.0 717.577515 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333065 PEPMASS=1313.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 972.3222 Da; putative annotation: N/A; putative formula: C56H60O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333065 SCANS=11526 59.014099 32.0 71.014099 209.0 85.0298 111.0 87.009003 24.0 89.024696 194.0 95.014198 94.0 96.960602 17.0 101.024696 73.0 113.024902 999.0 119.0355 64.0 125.024803 34.0 131.035599 21.0 143.0354 97.0 161.046204 585.0 179.056793 277.0 305.088501 14.0 323.100311 30.0 341.109406 244.0 503.162811 120.0 665.21582 94.0 827.266113 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333066 PEPMASS=464.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 183.0546 Da; putative annotation: N/A; putative formula: C9H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333066 SCANS=11527 96.968903 10.0 131.072098 66.0 135.031601 199.0 139.040604 24.0 165.055099 17.0 170.028595 20.0 176.0354 14.0 199.061203 38.0 200.139496 22.0 201.036301 39.0 214.064102 20.0 214.139999 20.0 230.069305 13.0 230.105896 15.0 249.064499 11.0 281.087891 999.0 300.094391 12.0 300.177094 12.0 332.15979 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333067 PEPMASS=365.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:10275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333067 SCANS=11528 50.4174 11.0 51.909199 12.0 55.0467 12.0 57.033901 16.0 57.800499 11.0 64.554802 12.0 64.737701 12.0 64.866798 13.0 66.162003 13.0 68.678802 12.0 69.843597 11.0 81.3097 12.0 83.049896 506.0 84.0532 46.0 85.691101 12.0 86.190399 14.0 87.588501 13.0 104.615799 13.0 109.029404 80.0 115.830002 13.0 121.029503 485.0 122.032898 85.0 147.044998 71.0 179.071304 81.0 180.074493 16.0 190.499496 13.0 203.071899 30.0 205.076904 17.0 205.079498 13.0 205.086899 801.0 205.096802 19.0 206.090195 257.0 207.093201 18.0 214.410202 14.0 234.424194 14.0 237.029495 16.0 243.043594 16.0 247.401398 15.0 251.059204 18.0 262.614014 14.0 324.279785 15.0 327.106995 14.0 327.123688 999.0 328.126892 442.0 329.129303 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333068 PEPMASS=989.748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385821-01!(3R,5R)-4-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (delta mass: 330.5866 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_RA4_01_3150:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333068 SCANS=11529 99.044701 64.0 100.4925 33.0 101.024597 24.0 135.042404 101.0 155.034897 92.0 161.023895 107.0 161.046402 314.0 162.055099 55.0 164.138199 10.0 173.046997 550.0 179.033401 367.0 180.040497 44.0 191.058701 465.0 192.0616 29.0 227.090302 39.0 229.070694 19.0 233.068893 155.0 234.064697 40.0 273.096191 31.0 274.120087 30.0 311.870789 18.0 333.18219 29.0 335.0802 771.0 336.083099 75.0 353.0867 128.0 354.081604 38.0 395.089691 57.0 435.122406 50.0 435.170013 37.0 447.048004 36.0 461.801392 14.0 473.132294 25.0 496.124695 11.0 497.128906 999.0 497.895508 14.0 498.129303 96.0 499.165497 38.0 500.154388 30.0 512.180481 16.0 515.1203 15.0 659.162415 201.0 661.177979 15.0 663.484375 30.0 691.119995 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333069 PEPMASS=673.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 504.1673 Da; putative annotation: N/A; putative formula: C23H36O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333069 SCANS=11530 89.023903 10.0 101.0242 27.0 123.056503 32.0 143.035294 16.0 151.051193 45.0 161.045303 86.0 166.018295 38.0 168.013 49.0 168.991592 11.0 169.061707 999.0 179.055695 35.0 221.066696 20.0 281.088898 14.0 372.304199 10.0 383.119904 25.0 425.130188 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333070 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_11.191:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333070 SCANS=11531 57.0355 74.0 59.012299 566.0 71.014702 388.0 73.029404 84.0 79.958 209.0 83.014099 67.0 85.031601 148.0 89.023399 354.0 96.960197 999.0 97.028198 24.0 97.038696 49.0 100.7071 25.0 101.024696 350.0 113.024696 106.0 115.041496 79.0 119.034897 629.0 130.095901 28.0 131.033905 113.0 155.988297 62.0 161.043304 250.0 179.031403 99.0 179.055206 330.0 191.056702 34.0 217.040497 327.0 221.064804 313.0 221.079102 110.0 260.870209 119.0 260.881989 80.0 267.068787 40.0 281.24881 124.0 299.260986 469.0 336.050598 226.0 341.109314 546.0 341.125397 136.0 343.110687 411.0 379.069489 336.0 379.094208 192.0 379.13739 384.0 379.1698 48.0 379.207794 456.0 379.223785 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333071 PEPMASS=190.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-8-ol (delta mass: 46.0073 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:3760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333071 SCANS=11532 116.049797 484.0 118.0662 91.0 128.049194 296.0 131.037399 84.0 144.044098 999.0 146.060501 353.0 160.037201 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333072 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 144.0581 Da; putative annotation: N/A; putative formula: C3H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333072 SCANS=11533 59.012798 876.0 67.017998 238.0 71.012398 411.0 71.0494 233.0 72.992104 969.0 73.028503 999.0 75.007797 568.0 83.012901 296.0 83.0494 283.0 85.028503 582.0 87.007797 734.0 87.043999 273.0 89.022903 231.0 95.049202 406.0 97.028702 518.0 99.008003 244.0 99.044197 369.0 101.023697 459.0 107.049202 369.0 109.028503 362.0 111.007896 316.0 111.044098 484.0 113.023697 476.0 115.039497 297.0 121.065002 263.0 123.044601 446.0 125.023598 276.0 125.060303 266.0 127.038803 262.0 137.059998 313.0 139.039398 407.0 139.075394 234.0 145.064896 247.0 147.080902 259.0 149.059799 405.0 151.039902 247.0 151.075699 232.0 153.054993 382.0 155.034103 317.0 160.841202 347.0 161.059097 275.0 163.075195 311.0 165.055298 269.0 165.090302 250.0 175.076294 281.0 179.071106 235.0 191.071198 273.0 219.102402 247.0 485.161285 547.0 485.198914 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333073 PEPMASS=707.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 526.2782 Da; putative annotation: N/A; putative formula: C28H46O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333073 SCANS=11534 53.6549 16.0 57.0336 23.0 59.012699 310.0 71.012703 194.0 73.028397 224.0 73.558502 17.0 81.426598 18.0 83.012703 86.0 85.028297 69.0 87.007698 24.0 89.0233 164.0 96.363098 16.0 97.028397 106.0 98.077904 18.0 99.007698 18.0 101.0233 999.0 103.038902 106.0 113.023399 129.0 115.0392 83.0 119.033798 122.0 125.023003 22.0 130.009903 18.0 131.033997 75.0 142.321198 17.0 143.034103 186.0 145.049698 19.0 155.106293 16.0 161.044601 381.0 163.060196 237.0 179.055099 22.0 205.070801 126.0 221.730499 27.0 240.123093 17.0 247.081894 205.0 265.092285 31.0 270.677704 20.0 324.453491 16.0 338.385895 20.0 514.035583 22.0 661.341309 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333074 PEPMASS=343.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetyl-L-threonine (delta mass: 183.0503 Da; putative annotation: N/A; putative formula: C4H5N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333074 SCANS=11535 70.0298 49.0 74.024597 143.0 98.024498 40.0 116.035202 381.0 116.0438 13.0 160.025299 10.0 160.061401 999.0 199.965302 14.0 255.060394 11.0 281.074493 14.0 297.020508 16.0 298.997498 27.0 299.08609 25.0 313.115997 11.0 343.111206 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333075 PEPMASS=519.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380341-01!methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:3166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333075 SCANS=11536 109.027802 15.0 123.007797 11.0 147.044006 99.0 149.023697 22.0 151.854507 11.0 191.034195 140.0 204.005707 15.0 219.029099 53.0 220.122101 11.0 221.008606 471.0 232.000702 28.0 247.024597 239.0 264.027405 664.0 279.050812 976.0 280.894806 11.0 305.118896 56.0 320.139008 11.0 333.112091 23.0 363.123413 32.0 364.128906 12.0 375.122986 26.0 377.103088 829.0 392.124786 30.0 436.118286 79.0 436.174713 15.0 451.139587 999.0 516.76532 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333076 PEPMASS=1249.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1100.5764 Da; putative annotation: N/A; putative formula: C53H84N10O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333076 SCANS=11537 54.895699 105.0 59.012402 996.0 69.593201 119.0 71.012497 621.0 72.991699 305.0 73.028099 374.0 76.749901 107.0 79.575699 109.0 83.012497 200.0 85.028 380.0 85.669899 114.0 87.007301 232.0 87.043999 250.0 89.022903 610.0 95.012497 354.0 101.023598 581.0 103.038696 198.0 107.444 120.0 112.984497 148.0 113.023399 716.0 115.038696 739.0 119.034302 132.0 127.038498 190.0 131.033798 832.0 143.033707 999.0 163.059998 282.0 164.589798 123.0 203.601196 146.0 205.070496 827.0 219.822205 119.0 227.590698 187.0 256.090393 134.0 351.129303 380.0 430.464294 132.0 455.351898 191.0 722.415527 161.0 869.103821 142.0 1033.290771 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333077 PEPMASS=591.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 442.2 Da; putative annotation: N/A; putative formula: C26H34O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098360_n:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333077 SCANS=11538 53.694698 83.0 57.973999 151.0 59.012402 955.0 61.052898 100.0 64.123001 86.0 68.268402 104.0 68.534103 80.0 68.611099 81.0 70.143501 105.0 70.542503 83.0 70.650803 103.0 71.012299 727.0 73.027802 160.0 75.007301 103.0 85.028 206.0 87.0438 132.0 89.022903 999.0 99.007202 408.0 101.023003 541.0 101.9702 109.0 113.023399 203.0 114.651802 116.0 116.251099 114.0 119.034103 107.0 125.023201 175.0 125.059601 123.0 126.903603 134.0 131.034103 258.0 143.409195 121.0 149.044205 303.0 159.102005 117.0 171.101898 291.0 191.056595 170.0 215.091995 115.0 221.535904 111.0 223.094193 824.0 235.882797 114.0 297.150391 162.0 299.163605 137.0 342.782013 102.0 461.222412 135.0 591.242615 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333078 PEPMASS=798.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 220.9538 Da; putative annotation: N/A; putative formula: C8H3N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333078 SCANS=11539 59.012501 37.0 61.987 79.0 64.130203 25.0 71.421402 10.0 103.079597 10.0 112.984001 21.0 115.156303 10.0 117.033302 57.0 129.974197 29.0 133.300095 11.0 146.176605 10.0 149.022995 11.0 173.023605 35.0 174.956894 10.0 175.002701 75.0 191.946304 22.0 239.068893 13.0 245.806702 11.0 269.044586 23.0 281.045807 18.0 282.053986 29.0 283.061096 52.0 293.011597 16.0 293.04599 999.0 294.049103 162.0 305.044098 25.0 311.056488 107.0 312.0159 13.0 312.059387 33.0 314.044312 12.0 323.057007 22.0 333.037292 74.0 335.055908 16.0 395.011292 18.0 413.087891 161.0 414.091187 27.0 459.704193 12.0 577.157227 373.0 578.069885 12.0 578.159729 99.0 599.137878 28.0 661.110229 21.0 662.131409 31.0 683.092896 15.0 684.105774 14.0 745.644714 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333079 PEPMASS=677.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060"" (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333079 SCANS=11540 61.9869 29.0 65.001801 11.0 67.681198 13.0 67.685204 32.0 83.012497 12.0 92.174698 10.0 92.180199 11.0 107.012497 21.0 108.020302 11.0 109.028297 14.0 112.983704 11.0 121.028297 20.0 129.974197 10.0 148.015701 10.0 151.002701 122.0 152.0056 12.0 163.002197 28.0 164.0103 11.0 169.013702 11.0 178.997696 56.0 226.026306 14.0 227.033798 18.0 243.029602 92.0 244.0345 15.0 245.044495 13.0 254.022003 16.0 255.029907 251.0 256.034088 38.0 271.024994 492.0 272.029114 97.0 273.039093 13.0 283.024689 17.0 299.020203 13.0 300.027588 999.0 301.034302 466.0 302.039398 48.0 323.017212 12.0 609.146484 655.0 610.149475 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333080 PEPMASS=337.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 162.03 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333080 SCANS=11541 55.429798 99.0 57.033199 159.0 59.012501 607.0 71.012497 190.0 75.007301 230.0 85.028099 825.0 85.170197 120.0 87.007401 219.0 88.293198 115.0 89.023102 220.0 93.033302 999.0 95.012604 189.0 99.007401 360.0 105.814102 116.0 110.419098 115.0 113.023003 893.0 126.987701 141.0 138.030396 135.0 161.023407 471.0 163.039001 144.0 194.0439 274.0 209.0495 115.0 209.067001 678.0 269.067505 355.0 269.62381 125.0 309.045685 166.0 332.870605 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333081 PEPMASS=551.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 376.3375 Da; putative annotation: N/A; putative formula: C24H45N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:12009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333081 SCANS=11542 57.034698 76.0 59.013599 287.0 59.016499 70.0 71.013901 91.0 75.008904 128.0 77.974297 51.0 85.029198 374.0 87.008904 51.0 89.189201 51.0 95.014603 99.0 96.959999 724.0 99.008698 123.0 100.933701 92.0 103.003799 89.0 113.0243 811.0 130.944794 76.0 175.024597 158.0 176.746704 51.0 178.279694 98.0 333.019104 50.0 348.686707 50.0 353.999908 58.0 358.865509 67.0 365.28009 55.0 375.328186 624.0 533.454773 73.0 551.25177 999.0 551.348511 95.0 551.469116 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333082 PEPMASS=653.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 312.2294 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:11507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333082 SCANS=11543 51.139702 185.0 51.5397 163.0 57.012199 168.0 59.012901 999.0 59.049702 209.0 63.341 228.0 69.624298 212.0 71.0131 745.0 74.160599 207.0 80.013496 214.0 80.027802 209.0 80.506599 208.0 89.023903 672.0 91.914299 515.0 99.008499 242.0 99.044701 288.0 101.0242 563.0 112.985497 420.0 113.024399 668.0 119.7649 236.0 123.707001 230.0 125.024101 265.0 154.945099 221.0 171.102707 378.0 191.5439 279.0 210.662704 244.0 227.207001 240.0 253.226501 273.0 276.382812 325.0 298.8638 273.0 303.525787 260.0 329.233704 665.0 330.206909 289.0 331.238098 268.0 359.46521 245.0 375.877502 236.0 400.105896 258.0 533.302185 253.0 564.370789 299.0 586.138489 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333083 PEPMASS=373.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 180.0616 Da; putative annotation: N/A; putative formula: C3H4N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_1:scan:5475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333083 SCANS=11544 59.012798 145.0 61.987301 99.0 71.012703 103.0 72.991798 270.0 74.023399 117.0 85.028297 353.0 87.007301 129.0 88.039497 130.0 89.023102 90.0 96.007698 231.0 101.022797 193.0 103.002098 141.0 112.9842 228.0 113.0233 331.0 114.018303 112.0 127.050102 111.0 128.034393 450.0 129.018097 88.0 129.102005 157.0 131.033707 169.0 131.045303 155.0 131.081207 87.0 145.060593 199.0 145.097107 376.0 148.041504 89.0 152.994507 112.0 153.029297 116.0 154.012695 95.0 170.055496 94.0 171.039902 103.0 173.103806 97.0 179.055206 813.0 181.096802 74.0 191.018707 79.0 193.034698 999.0 196.957397 77.0 225.051804 79.0 225.086395 146.0 228.988297 226.0 248.995407 339.0 266.986786 84.0 268.056213 75.0 269.000092 181.0 286.104187 307.0 338.174591 326.0 355.199493 87.0 372.112213 109.0 372.225189 171.0 372.996704 128.0 373.217987 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333084 PEPMASS=401.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 208.1514 Da; putative annotation: N/A; putative formula: C12H21N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:4099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333084 SCANS=11545 57.033401 25.0 59.012798 99.0 71.012802 150.0 72.992104 130.0 73.028397 22.0 73.039497 117.0 74.023598 152.0 75.007698 259.0 80.963799 21.0 85.028397 270.0 87.007797 92.0 89.0233 66.0 95.012497 50.0 99.007797 54.0 101.023102 59.0 103.002403 97.0 112.984703 25.0 113.0233 559.0 115.002602 20.0 116.010399 20.0 117.018204 25.0 118.050102 25.0 129.018494 45.0 130.085999 59.0 131.034195 40.0 133.013596 22.0 143.118103 54.0 150.040497 22.0 157.013504 36.0 162.022797 38.0 164.070908 32.0 169.097504 47.0 175.023804 111.0 181.122696 82.0 186.123901 129.0 187.1082 38.0 193.034393 234.0 200.139297 19.0 208.134293 57.0 225.111893 84.0 225.149094 30.0 256.202911 96.0 300.193604 30.0 313.223297 68.0 357.214111 382.0 358.218811 40.0 400.175415 35.0 400.988495 24.0 401.182892 999.0 401.240387 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333085 PEPMASS=837.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Dehydrocurvularin (delta mass: 548.3144 Da; putative annotation: N/A; putative formula: C27H44N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8486:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333085 SCANS=11546 123.0448 19.0 175.039703 35.0 190.0634 13.0 201.129303 13.0 245.119598 46.0 289.109314 999.0 290.112396 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333086 PEPMASS=419.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 240.1725 Da; putative annotation: N/A; putative formula: C14H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333086 SCANS=11547 51.814899 98.0 54.452702 80.0 57.034901 109.0 59.013901 765.0 61.701 89.0 68.996002 137.0 71.013901 999.0 73.029404 322.0 83.014099 155.0 83.033302 97.0 85.029503 321.0 89.024399 141.0 91.457603 216.0 91.463799 416.0 101.024399 557.0 112.172401 119.0 113.024597 265.0 159.837494 114.0 161.045593 281.0 287.328888 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333087 PEPMASS=257.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 140.0453 Da; putative annotation: N/A; putative formula: C3H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_145NEG:scan:3307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333087 SCANS=11548 51.0774 134.0 56.567402 155.0 60.407101 144.0 62.542198 140.0 65.948303 141.0 69.158997 126.0 73.044899 148.0 78.060204 142.0 90.0672 143.0 92.289001 140.0 95.622597 133.0 116.929199 790.0 117.056297 999.0 121.566597 143.0 125.819901 149.0 162.403397 172.0 164.364395 135.0 192.282196 171.0 238.128098 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333088 PEPMASS=263.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 83.9847 Da; putative annotation: N/A; putative formula: C3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333088 SCANS=11549 95.050201 12.0 96.960098 11.0 103.055298 14.0 117.034599 49.0 119.050301 26.0 121.029602 35.0 123.045197 65.0 130.042404 12.0 131.050293 30.0 132.021698 80.0 133.029602 78.0 145.029495 36.0 146.037201 12.0 147.045197 286.0 149.024399 12.0 157.029602 15.0 160.016602 75.0 161.024506 710.0 161.031998 12.0 163.0401 14.0 173.494995 12.0 173.503204 16.0 175.0401 230.0 176.011597 29.0 177.019394 56.0 189.019394 252.0 191.035004 142.0 201.019501 38.0 202.078796 150.0 202.095795 29.0 202.100403 18.0 204.0065 13.0 207.029907 39.0 219.029907 622.0 233.009293 80.0 245.009201 98.0 263.019714 999.0 263.033508 13.0 263.058014 41.0 263.092102 14.0 263.128815 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333089 PEPMASS=280.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 170.0943 Da; putative annotation: N/A; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333089 SCANS=11550 62.0877 16.0 66.1539 18.0 67.029503 38.0 67.150597 15.0 75.008202 29.0 80.037201 84.0 81.045197 151.0 91.890503 24.0 93.045303 101.0 110.064102 21.0 110.072098 999.0 110.079903 33.0 137.0354 61.0 143.107697 74.0 154.062103 659.0 168.568604 16.0 182.118698 73.0 188.502594 18.0 218.166107 95.0 236.175995 55.0 268.751892 21.0 280.166504 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333090 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D5:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333090 SCANS=11551 50.4058 47.0 56.283001 46.0 57.819698 51.0 59.013199 563.0 62.582901 49.0 71.013397 715.0 72.992699 60.0 73.029099 221.0 75.196503 48.0 75.690697 56.0 83.013603 112.0 85.029198 279.0 87.008598 64.0 89.0242 727.0 91.919601 64.0 94.783897 48.0 99.008598 236.0 99.044899 55.0 101.024498 999.0 113.024399 358.0 115.039703 55.0 116.928703 105.0 118.924103 83.0 119.034897 93.0 125.024399 79.0 125.097198 87.0 129.017807 52.0 131.035202 187.0 138.437393 53.0 141.092102 57.0 143.035095 87.0 148.452194 57.0 149.045593 178.0 151.296997 53.0 159.030396 93.0 161.045502 424.0 171.103104 144.0 173.082397 70.0 186.942703 59.0 187.0979 179.0 190.185394 49.0 197.117905 61.0 199.451004 56.0 203.093307 61.0 216.220505 57.0 220.724304 53.0 221.822098 72.0 301.927399 64.0 371.206909 433.0 503.249512 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333091 PEPMASS=890.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 225.0492 Da; putative annotation: N/A; putative formula: C7H15NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333091 SCANS=11552 61.9879 870.0 65.416901 158.0 71.013397 378.0 85.028999 198.0 101.244797 191.0 113.024696 999.0 117.749702 178.0 118.694099 185.0 142.187103 193.0 161.045197 922.0 179.0569 235.0 180.0672 203.0 341.108185 388.0 360.524292 214.0 503.16391 437.0 551.726685 210.0 558.190674 242.0 665.212219 406.0 827.269287 456.0 890.260315 855.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333092 PEPMASS=612.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 306.1839 Da; putative annotation: N/A; putative formula: C19H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_61_11:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333092 SCANS=11553 52.5196 52.0 53.1605 53.0 62.193501 55.0 68.780701 127.0 74.023399 96.0 83.048203 55.0 92.926804 449.0 108.901001 102.0 128.0345 680.0 136.133896 56.0 143.045502 999.0 146.045197 85.0 154.873596 55.0 160.007004 513.0 177.033707 99.0 179.0457 350.0 196.467499 58.0 197.056503 97.0 204.777802 60.0 210.088104 470.0 254.078293 489.0 272.089203 560.0 306.076385 604.0 323.141907 59.0 573.542175 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333093 PEPMASS=707.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 42.0131 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333093 SCANS=11554 59.014 541.0 71.014 318.0 73.029701 147.0 85.0298 95.0 87.009102 195.0 89.024399 440.0 101.024696 490.0 113.024399 232.0 118.207001 36.0 119.035698 107.0 125.025398 73.0 131.035599 52.0 143.035904 147.0 161.046707 126.0 179.056107 390.0 203.057602 129.0 221.066895 225.0 235.084595 45.0 250.716003 41.0 263.078186 70.0 323.102997 58.0 341.105103 118.0 365.108093 119.0 383.120392 679.0 425.128693 205.0 443.139801 54.0 467.144897 99.0 485.154388 188.0 647.205383 999.0 648.207886 91.0 665.213074 755.0 665.392517 62.0 666.21637 46.0 707.222717 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333094 PEPMASS=666.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 487.3077 Da; putative annotation: N/A; putative formula: C26H42N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333094 SCANS=11555 48.220001 29.0 59.013901 401.0 71.013802 235.0 73.029701 43.0 74.026199 43.0 75.682701 28.0 85.030197 47.0 87.008904 73.0 89.024399 406.0 90.027603 54.0 101.024597 326.0 102.028 63.0 113.024902 143.0 114.027702 44.0 119.035301 93.0 125.025398 55.0 132.403305 28.0 143.035294 112.0 161.045395 141.0 172.664597 30.0 179.056396 345.0 180.059006 152.0 203.058197 54.0 207.034393 31.0 221.066803 124.0 222.070801 86.0 240.735901 28.0 248.938095 28.0 341.112091 145.0 342.114014 145.0 383.120392 448.0 384.124298 592.0 385.127289 51.0 410.399292 29.0 443.141113 48.0 444.145996 105.0 485.150391 75.0 486.154205 168.0 666.217712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333095 PEPMASS=420.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 200.1177 Da; putative annotation: N/A; putative formula: C10H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333095 SCANS=11556 55.0177 13.0 58.004799 15.0 59.012402 453.0 71.012604 66.0 72.991699 40.0 83.012497 51.0 89.023201 381.0 100.038902 999.0 101.023499 658.0 101.030197 12.0 114.054604 11.0 119.033798 547.0 140.0336 23.0 142.049698 113.0 155.117401 65.0 160.060699 68.0 199.107697 240.0 420.201294 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333096 PEPMASS=199.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 89.048 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333096 SCANS=11557 52.019001 27.0 54.0354 111.0 58.0303 43.0 70.029999 118.0 71.014801 16.0 82.0298 518.0 84.044701 86.0 88.040901 229.0 99.057602 225.0 110.0252 20.0 112.041397 129.0 126.042999 317.0 127.051598 85.0 127.0951 64.0 153.033096 93.0 153.065094 140.0 155.082993 999.0 199.072906 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333097 PEPMASS=709.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 382.1594 Da; putative annotation: N/A; putative formula: C17H27N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:11523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333097 SCANS=11558 50.183201 79.0 50.834599 77.0 51.371201 74.0 54.4715 85.0 56.0023 80.0 57.647999 87.0 60.4828 81.0 64.235298 94.0 80.069801 103.0 81.454102 110.0 82.530098 86.0 82.843498 82.0 83.049797 387.0 89.024101 138.0 91.912598 169.0 95.662498 94.0 101.023804 104.0 109.029503 124.0 110.140602 102.0 113.8358 109.0 121.029602 231.0 122.214996 109.0 147.0448 126.0 149.046295 105.0 169.014404 154.0 199.014603 111.0 205.087204 471.0 220.479095 107.0 223.131607 208.0 227.069199 609.0 248.199005 112.0 249.110703 251.0 263.125702 999.0 264.128815 110.0 327.123596 329.0 349.105408 612.0 350.1091 165.0 359.850403 127.0 375.504303 112.0 629.44928 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333098 PEPMASS=635.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 456.3633 Da; putative annotation: N/A; putative formula: C29H49N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E9_Bell_pepper:scan:3540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333098 SCANS=11559 51.392399 122.0 59.013 993.0 61.9874 212.0 71.013496 644.0 81.640404 128.0 89.023804 999.0 96.884499 140.0 101.0243 231.0 102.582199 126.0 111.080498 174.0 112.985802 694.0 119.034798 175.0 125.097099 187.0 129.649002 145.0 160.632202 148.0 161.2034 149.0 173.081894 305.0 179.057602 540.0 255.234299 300.0 351.776886 157.0 410.853607 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333099 PEPMASS=617.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.3087 Da; putative annotation: N/A; putative formula: C28H42O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ166_neg_1:scan:4360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333099 SCANS=11560 59.012901 295.0 60.784199 184.0 71.012604 186.0 74.777397 160.0 75.007599 324.0 77.625099 190.0 78.917503 169.0 84.128502 144.0 85.028297 513.0 87.033302 150.0 95.013 158.0 99.007301 213.0 100.376999 162.0 113.023399 999.0 118.4114 149.0 135.043793 255.0 138.401505 143.0 175.024002 192.0 303.141693 317.0 426.276398 692.0 441.300507 642.0 617.334473 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333100 PEPMASS=641.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 300.2099 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ62_neg_1:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333100 SCANS=11561 57.033501 999.0 59.012901 787.0 71.012802 332.0 73.028397 129.0 83.926697 112.0 87.007896 185.0 89.023201 355.0 96.959198 299.0 98.608498 120.0 99.0439 657.0 101.023102 838.0 113.023499 212.0 119.033897 152.0 124.773903 142.0 125.022903 135.0 126.904404 835.0 148.5392 119.0 154.686295 107.0 160.842194 175.0 161.044495 444.0 225.237 223.0 273.222809 637.0 317.211212 510.0 335.2211 294.0 479.268311 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333101 PEPMASS=751.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic WS 5995-C (delta mass: 398.0378 Da; putative annotation: N/A; putative formula: C12H19N2O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool4_20230523055945:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333101 SCANS=11562 77.744904 45.0 147.660995 47.0 218.262207 169.0 218.288895 269.0 266.058411 176.0 277.049988 274.0 278.058411 999.0 279.063385 104.0 281.080688 76.0 303.153503 80.0 309.076691 778.0 335.055695 111.0 337.02829 54.0 353.066498 748.0 354.068298 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333102 PEPMASS=267.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-8-ol (delta mass: 123.9465 Da; putative annotation: N/A; putative formula: CO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333102 SCANS=11563 50.9492 23.0 51.539902 21.0 57.8013 21.0 58.4244 20.0 65.039703 75.0 80.605202 25.0 103.8386 24.0 116.052002 118.0 129.481201 24.0 144.0466 999.0 144.0578 51.0 160.041199 59.0 178.650894 30.0 188.036407 33.0 224.003006 336.0 243.366196 26.0 267.99231 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333103 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyrubate - 30.0 eV (delta mass: 112.988 Da; putative annotation: N/A; putative formula: CN5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank02:scan:16835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333103 SCANS=11564 174.033905 977.0 184.040298 999.0 243.039398 746.0 271.045898 685.0 315.0401 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333104 PEPMASS=469.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licoricidin (delta mass: 46.0144 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8440:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333104 SCANS=11565 121.030899 48.0 136.019104 29.0 147.075394 24.0 151.037704 42.0 163.033997 23.0 173.056702 38.0 175.066193 11.0 177.086594 28.0 189.096298 82.0 191.067307 101.0 192.0755 68.0 203.069901 45.0 203.100906 100.0 204.069901 41.0 207.099594 186.0 219.104095 85.0 230.125504 25.0 231.094193 25.0 233.119507 137.0 251.980804 21.0 267.130188 41.0 288.096893 27.0 322.117706 41.0 391.129608 27.0 391.188507 77.0 423.21759 999.0 427.157806 23.0 437.191895 18.0 469.330688 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333105 PEPMASS=473.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 292.0813 Da; putative annotation: N/A; putative formula: C5H12N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333105 SCANS=11566 55.0187 63.0 57.034302 66.0 58.029598 13.0 59.013699 337.0 64.099503 12.0 65.2901 12.0 67.7174 11.0 70.747398 25.0 71.013901 994.0 73.029503 171.0 83.014099 92.0 85.029602 432.0 86.0009 17.0 87.008797 25.0 89.024498 183.0 99.008904 106.0 100.040497 321.0 101.0243 202.0 112.040604 53.0 113.024597 159.0 119.035004 87.0 124.040802 14.0 128.035095 22.0 130.087708 17.0 130.983795 27.0 131.035202 334.0 142.050903 16.0 148.403198 12.0 149.0457 25.0 154.050995 19.0 158.979507 25.0 163.061401 713.0 202.0728 70.0 234.098801 153.0 246.647202 14.0 263.078186 26.0 277.092285 52.0 295.104004 999.0 358.049896 18.0 427.146606 763.0 437.178711 381.0 473.155792 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333106 PEPMASS=625.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 444.1418 Da; putative annotation: N/A; putative formula: C21H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333106 SCANS=11567 55.018398 59.0 58.005299 93.0 59.013199 874.0 61.987801 166.0 69.033997 298.0 71.013397 881.0 72.992798 136.0 73.029099 203.0 79.018501 161.0 80.108101 28.0 81.034103 79.0 82.665901 27.0 83.013199 68.0 85.029198 337.0 87.008598 26.0 89.0242 427.0 89.180901 26.0 93.637901 25.0 95.013802 214.0 95.050003 26.0 96.9599 44.0 97.029503 331.0 101.024399 593.0 103.0401 434.0 107.013901 476.0 108.530296 25.0 113.024902 33.0 119.035103 287.0 121.029503 110.0 123.008797 470.0 123.045197 168.0 125.024399 999.0 127.040802 53.0 143.034897 41.0 145.051102 134.0 151.003693 980.0 157.050705 221.0 162.031906 33.0 163.048401 46.0 163.061401 606.0 177.056503 45.0 185.012299 104.0 205.072495 38.0 242.058701 616.0 247.082306 138.0 256.370911 26.0 257.082214 395.0 285.098114 43.0 307.103607 511.0 603.290588 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333107 PEPMASS=581.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP017411 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 358.1195 Da; putative annotation: N/A; putative formula: C17H19N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ac.mi._1-F,1_01_16830:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333107 SCANS=11568 52.716599 15.0 104.7052 18.0 140.951904 16.0 149.026306 52.0 150.031494 52.0 151.0327 19.0 152.007507 17.0 163.0401 17.0 163.337708 16.0 164.043198 63.0 165.054901 223.0 166.052704 35.0 179.067993 43.0 180.076797 16.0 181.124802 16.0 188.7099 18.0 191.002502 17.0 192.925201 15.0 193.004303 47.0 195.066696 86.0 201.006104 16.0 205.049896 23.0 208.035599 473.0 208.4646 19.0 209.039902 31.0 209.094498 18.0 222.695602 20.0 223.059799 999.0 224.062302 103.0 224.962601 18.0 225.059601 48.0 225.119904 22.0 227.052902 19.0 230.128906 15.0 232.029602 15.0 235.0858 20.0 240.073395 16.0 251.046295 17.0 251.097 19.0 264.078003 15.0 269.067993 18.0 283.096008 21.0 299.085602 16.0 314.198212 18.0 327.133606 16.0 371.113586 46.0 372.111389 21.0 376.96759 16.0 390.985687 20.0 533.787109 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333108 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 280.1525 Da; putative annotation: N/A; putative formula: C15H25N2O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333108 SCANS=11569 55.017799 10.0 57.033699 12.0 59.0131 240.0 68.994797 10.0 71.013496 308.0 72.992897 11.0 73.029099 162.0 75.008202 16.0 83.013397 116.0 83.049896 11.0 85.029503 198.0 87.008102 29.0 89.024002 44.0 94.994797 11.0 95.013199 11.0 97.029198 30.0 99.009201 52.0 99.044601 11.0 101.024101 484.0 103.039803 15.0 112.985603 14.0 113.024399 159.0 119.034599 13.0 123.045601 11.0 125.024002 44.0 135.044296 11.0 159.029694 35.0 161.024704 11.0 161.045807 227.0 163.061493 10.0 249.133408 999.0 395.1922 896.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333109 PEPMASS=498.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115654 3-Trifluoromethyl-4-nitrophenol|4-nitro-3-(trifluoromethyl)phenol (delta mass: 292.067 Da; putative annotation: N/A; putative formula: C17H12N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333109 SCANS=11570 50.002899 50.0 56.621601 15.0 59.328602 14.0 62.7883 14.0 63.9949 29.0 65.995003 14.0 65.998199 64.0 66.532898 14.0 70.9935 44.0 71.679497 13.0 74.003304 44.0 82.268501 13.0 86.740501 15.0 91.907402 18.0 94.044502 18.0 95.013603 20.0 108.002098 24.0 123.997299 15.0 126.012604 22.0 128.007996 52.0 133.870895 15.0 139.661301 19.0 141.625198 16.0 144.002808 18.0 160.014404 18.0 161.661804 16.0 163.001602 61.0 175.025101 101.0 176.009293 999.0 205.022995 157.0 206.007202 341.0 246.697098 15.0 270.363586 17.0 341.52771 17.0 390.145599 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333110 PEPMASS=909.628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 680.6158 Da; putative annotation: N/A; putative formula: C43H86OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:9161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333110 SCANS=11571 69.808098 85.0 78.276001 76.0 78.957802 999.0 86.357597 89.0 92.216499 398.0 92.222801 217.0 96.574898 80.0 96.968597 298.0 127.767899 98.0 147.2827 91.0 189.272507 94.0 210.998795 675.0 777.585205 158.0 819.596619 145.0 909.621887 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333111 PEPMASS=215.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Theanine (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF98_NEG:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333111 SCANS=11572 74.024101 15.0 82.029099 26.0 84.044899 132.0 86.0606 57.0 87.008003 10.0 99.055496 30.0 100.075996 13.0 112.075996 68.0 125.071297 11.0 126.055199 12.0 127.050499 20.0 127.0868 24.0 128.034607 98.0 129.1026 297.0 153.127304 33.0 155.081802 999.0 171.113007 164.0 173.0923 656.0 215.102798 484.0 215.127594 31.0 215.164093 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333112 PEPMASS=427.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 73.9334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC29:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333112 SCANS=11573 50.774399 23.0 50.777 22.0 52.295601 26.0 59.012199 150.0 68.994301 27.0 71.012199 35.0 75.007301 43.0 85.027901 238.0 87.0075 67.0 91.905197 49.0 95.012398 115.0 99.007401 123.0 103.002197 36.0 104.254898 29.0 112.984299 69.0 113.023102 580.0 129.018295 29.0 158.845993 194.0 160.841293 65.0 162.838303 36.0 175.024506 144.0 177.127701 796.0 179.035599 31.0 353.161285 999.0 354.164307 41.0 383.161713 40.0 389.023407 32.0 427.091797 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333113 PEPMASS=890.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:0/8,9-EET) (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ45:scan:10152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333113 SCANS=11574 96.957901 76.0 96.959099 148.0 96.960197 181.0 96.961304 149.0 96.962502 75.0 106.755798 79.0 106.757103 142.0 106.758499 170.0 106.759804 148.0 106.761101 91.0 255.218002 70.0 255.2229 197.0 255.227798 390.0 255.232697 562.0 255.237595 492.0 255.242493 210.0 255.247406 91.0 319.212494 102.0 319.219391 199.0 319.226196 254.0 319.233093 220.0 319.239899 120.0 452.252197 73.0 452.263794 161.0 452.275299 231.0 452.286896 232.0 452.298401 163.0 452.309998 73.0 754.430115 127.0 754.455017 447.0 754.479919 796.0 754.504822 999.0 754.529724 720.0 754.554504 373.0 754.579407 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333114 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 166.1349 Da; putative annotation: N/A; putative formula: C11H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333114 SCANS=11575 59.012501 648.0 61.986801 92.0 71.012398 266.0 72.991699 291.0 73.028 86.0 83.012398 58.0 85.028 105.0 89.023003 376.0 91.799896 107.0 93.033096 53.0 101.023003 323.0 109.028 154.0 113.023102 200.0 119.033699 165.0 121.028297 53.0 123.043602 98.0 125.0233 135.0 133.028198 58.0 134.035995 52.0 135.043793 897.0 135.065002 208.0 137.022995 161.0 145.027893 58.0 151.002197 65.0 161.023407 208.0 161.044601 88.0 164.083206 127.0 165.054596 97.0 165.091003 62.0 165.127197 305.0 169.013397 162.0 175.038895 88.0 179.034195 337.0 179.054794 53.0 182.020798 62.0 183.138 999.0 197.044601 267.0 197.153503 183.0 209.117706 88.0 227.128098 179.0 239.071594 64.0 241.050201 64.0 255.066193 103.0 267.066406 111.0 268.073212 200.0 283.061005 69.0 283.09729 169.0 297.118408 179.0 309.039307 99.0 507.246704 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333115 PEPMASS=679.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 590.3444 Da; putative annotation: N/A; putative formula: C38H46N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333115 SCANS=11576 55.017399 11.0 57.498001 11.0 58.004601 53.0 59.007999 13.0 59.009399 26.0 59.012501 867.0 69.781799 11.0 71.012398 517.0 72.991699 99.0 73.027702 16.0 83.012497 19.0 85.028198 84.0 87.007004 29.0 89.023003 999.0 91.798203 40.0 95.012398 31.0 101.023003 352.0 102.025703 13.0 109.027397 18.0 113.023003 275.0 119.0336 371.0 119.047401 13.0 119.769798 11.0 121.028297 14.0 121.490196 12.0 131.033905 27.0 133.027893 21.0 134.036407 13.0 135.0439 241.0 136.046997 24.0 137.022903 14.0 143.033295 25.0 152.010406 27.0 161.023193 120.0 161.044098 23.0 177.018204 18.0 179.034393 81.0 179.055298 24.0 197.0448 27.0 233.608398 11.0 267.066406 14.0 269.047211 11.0 285.041504 19.0 408.252197 15.0 425.305786 724.0 426.310699 57.0 455.316315 159.0 457.9021 12.0 588.456726 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333116 PEPMASS=449.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333116 SCANS=11577 50.9678 64.0 59.012501 610.0 61.987 999.0 68.997597 64.0 71.012299 620.0 72.991798 76.0 73.028 282.0 74.362801 71.0 85.028 292.0 87.006599 76.0 89.023003 536.0 101.023003 583.0 113.022797 241.0 119.0336 291.0 120.882698 73.0 121.028702 76.0 121.0383 82.0 123.0439 225.0 126.884003 91.0 161.044006 87.0 167.033401 115.0 168.1698 80.0 209.081299 252.0 217.013901 78.0 226.085403 101.0 241.106903 591.0 297.826508 84.0 329.058289 94.0 403.159698 151.0 408.774689 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333117 PEPMASS=303.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 128.106 Da; putative annotation: N/A; putative formula: C5H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333117 SCANS=11578 57.033901 13.0 58.040401 16.0 59.013199 29.0 71.013298 109.0 73.028999 54.0 85.029198 190.0 87.008499 999.0 95.013802 34.0 103.040001 180.0 113.024399 70.0 115.003601 119.0 125.024597 18.0 129.019196 21.0 157.014099 119.0 175.024704 549.0 181.109299 12.0 241.130402 70.0 303.073792 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333118 PEPMASS=353.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11-Hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333118 SCANS=11579 56.014599 85.0 61.560101 97.0 67.826599 94.0 67.924202 101.0 71.036201 93.0 74.8657 97.0 85.226898 96.0 121.101898 164.0 167.107697 701.0 169.607193 84.0 195.102707 333.0 255.211594 345.0 299.201508 478.0 317.212585 999.0 319.130707 106.0 335.968994 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333119 PEPMASS=343.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 174.0284 Da; putative annotation: N/A; putative formula: C6H10N2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:2685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333119 SCANS=11580 50.335201 26.0 59.758801 25.0 60.297001 24.0 63.163898 27.0 77.398399 28.0 94.323196 25.0 100.498199 27.0 123.044502 369.0 126.2705 28.0 127.253197 25.0 132.616196 25.0 150.032501 35.0 151.039505 999.0 152.043503 56.0 173.517395 127.0 173.526703 315.0 220.723099 27.0 237.037003 28.0 318.457489 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333120 PEPMASS=790.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 507.2381 Da; putative annotation: N/A; putative formula: C29H29N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:28:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333120 SCANS=11581 67.149597 102.0 70.793503 120.0 76.066299 108.0 77.5411 114.0 77.7229 103.0 79.051804 132.0 79.495399 119.0 113.071404 261.0 116.049797 314.0 119.049202 248.0 129.103699 122.0 151.086304 122.0 152.524597 104.0 155.081894 240.0 155.866501 100.0 160.263306 106.0 186.124893 129.0 203.082306 422.0 209.128601 189.0 264.737793 116.0 265.16861 300.0 283.178589 999.0 331.872406 116.0 346.638306 112.0 442.970093 114.0 446.997406 104.0 495.467499 104.0 647.785522 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333121 PEPMASS=321.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 174.0167 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333121 SCANS=11582 57.034 73.0 59.013302 17.0 72.9925 67.0 72.996597 14.0 74.113998 14.0 80.964996 25.0 85.028999 350.0 87.008301 177.0 103.039803 26.0 129.007996 12.0 129.018799 510.0 147.029495 999.0 186.281601 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333122 PEPMASS=158.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 9.8948 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220903_ACN_1:scan:2408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333122 SCANS=11583 56.804699 80.0 59.013302 605.0 71.013397 896.0 72.262901 87.0 73.029099 519.0 75.764503 83.0 81.034203 184.0 82.978203 120.0 83.013397 286.0 85.029198 999.0 89.024101 441.0 97.029099 130.0 98.972 486.0 99.008698 338.0 101.024696 203.0 113.024696 222.0 116.928703 309.0 131.035202 591.0 140.960403 298.0 142.925095 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333123 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 162.0529 Da; putative annotation: MANNOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333123 SCANS=11584 121.028503 18.0 138.031296 23.0 143.034195 11.0 148.745407 12.0 151.039001 29.0 151.075607 34.0 153.054504 101.0 161.044296 32.0 173.529694 15.0 173.548401 54.0 182.020996 22.0 195.066101 15.0 196.036194 12.0 197.044296 999.0 197.077301 18.0 198.047195 39.0 211.038406 10.0 211.059906 154.0 224.032196 11.0 239.054794 784.0 240.058502 46.0 269.065308 114.0 299.075897 244.0 300.080109 20.0 313.127686 332.0 314.129395 10.0 344.07309 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333124 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 176.0686 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333124 SCANS=11585 57.033501 134.0 59.012901 704.0 69.033699 73.0 71.012802 663.0 71.0494 79.0 72.991997 581.0 73.028397 300.0 75.007797 715.0 78.917999 86.0 81.033501 294.0 83.0131 158.0 85.028603 999.0 87.007797 580.0 89.023399 349.0 95.012604 99.0 97.028603 239.0 99.007797 213.0 99.0439 368.0 100.9869 80.0 101.023399 431.0 103.002602 136.0 103.039001 94.0 109.028603 82.0 110.9748 737.0 111.007896 88.0 111.044502 111.0 113.023399 985.0 117.018204 73.0 125.023598 152.0 127.039299 106.0 129.0186 379.0 131.034103 95.0 143.034302 267.0 157.049805 97.0 161.0448 170.0 163.060303 70.0 173.045303 69.0 175.024704 156.0 179.055893 657.0 189.041107 78.0 193.071396 441.0 207.051102 97.0 222.475006 216.0 235.082397 90.0 249.060593 71.0 275.077393 76.0 311.09549 84.0 325.094788 81.0 369.098907 860.0 369.145294 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333125 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 326.1368 Da; putative annotation: 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333125 SCANS=11586 59.012299 309.0 65.739998 230.0 71.012199 276.0 73.027901 249.0 73.466904 190.0 79.568802 234.0 82.849503 215.0 89.022797 999.0 90.025803 221.0 95.8311 217.0 96.958397 350.0 96.968201 313.0 101.022697 551.0 113.023201 286.0 131.033401 435.0 149.044601 967.0 152.994904 495.0 159.101105 313.0 171.065704 229.0 180.916199 239.0 187.730698 246.0 220.159805 222.0 236.332794 263.0 328.373413 257.0 475.166595 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333126 PEPMASS=287.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYURIDINE CollisionEnergy:102040 (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2D:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333126 SCANS=11587 66.034599 11.0 94.029602 195.0 94.924896 12.0 111.019798 38.0 112.040199 10.0 136.0401 73.0 137.035507 19.0 173.461594 13.0 184.061295 460.0 227.0672 999.0 227.077805 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333127 PEPMASS=442.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 249.0453 Da; putative annotation: N/A; putative formula: C14H8N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333127 SCANS=11588 50.527802 25.0 59.013599 134.0 70.574097 31.0 71.013702 153.0 72.989899 29.0 72.993103 282.0 73.029198 43.0 73.9963 46.0 75.008499 41.0 85.029503 296.0 86.0326 84.0 87.587402 40.0 89.0243 153.0 92.064499 59.0 95.013901 92.0 99.008904 64.0 101.024399 70.0 103.0037 228.0 113.024498 999.0 114.027901 323.0 129.019104 51.0 130.087296 98.0 131.034897 88.0 133.014404 57.0 154.074203 40.0 175.024902 117.0 176.028305 82.0 188.192596 36.0 193.0354 823.0 193.051804 69.0 194.038605 432.0 194.998199 62.0 206.030807 64.0 207.035294 102.0 221.054504 192.0 222.058197 289.0 222.0755 31.0 238.021698 76.0 239.025208 101.0 259.326599 31.0 279.945404 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333128 PEPMASS=1650.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 1101.328 Da; putative annotation: N/A; putative formula: C58H55NO21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_BE2_01_3268:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333128 SCANS=11589 101.024498 24.0 113.023697 35.0 117.033897 23.0 119.036499 23.0 127.041702 16.0 145.029205 178.0 146.031799 26.0 147.045303 156.0 148.049103 20.0 151.077393 13.0 161.0233 13.0 161.047897 19.0 162.034103 10.0 163.039993 55.0 165.020706 55.0 171.029007 17.0 177.056107 999.0 178.058197 74.0 179.055893 87.0 195.067307 151.0 196.068497 20.0 221.045898 772.0 222.048706 60.0 223.051407 10.0 237.082108 11.0 401.111115 163.0 402.115997 32.0 549.163574 287.0 550.16333 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333129 PEPMASS=1433.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 956.2129 Da; putative annotation: N/A; putative formula: C47H44N2O16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_GE3_01_3042:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333129 SCANS=11590 125.025002 22.0 150.997192 19.0 192.270706 18.0 223.065994 13.0 231.409302 11.0 271.021515 29.0 287.017487 12.0 301.036713 38.0 315.013 449.0 315.266388 13.0 316.022491 517.0 317.026611 46.0 330.034698 138.0 331.045288 379.0 331.363403 18.0 332.061493 11.0 447.093597 42.0 448.1008 53.0 461.371185 17.0 462.080994 31.0 476.171509 10.0 476.209198 10.0 476.776794 10.0 477.1026 999.0 477.262299 18.0 478.112701 172.0 480.094086 14.0 505.102386 14.0 506.1026 15.0 506.231598 10.0 575.018677 16.0 630.116577 14.0 1010.881775 29.0 1031.270996 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333130 PEPMASS=1430.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chebulagic acid (delta mass: 477.5396 Da; putative annotation: N/A; putative formula: C32H67N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333130 SCANS=11591 119.013802 45.0 125.0261 101.0 135.045593 34.0 163.037796 36.0 167.002701 29.0 169.015396 78.0 177.052307 22.0 179.087799 33.0 193.010406 56.0 203.036407 62.0 205.046204 142.0 221.010101 30.0 221.047104 90.0 231.026596 54.0 232.036606 24.0 236.997498 31.0 237.067596 52.0 247.020401 60.0 249.034103 102.0 271.353394 36.0 273.007507 76.0 275.020813 194.0 276.019501 90.0 290.006195 23.0 293.036713 79.0 299.986115 35.0 300.999115 999.0 301.999115 165.0 303.006989 35.0 303.201813 25.0 311.029602 43.0 313.037903 37.0 313.063202 34.0 319.00589 162.0 337.020813 38.0 381.052002 36.0 393.082092 37.0 407.066803 26.0 445.043304 41.0 445.078308 36.0 470.809601 27.0 633.137695 43.0 634.081177 35.0 651.082703 55.0 714.202515 60.0 853.087524 42.0 950.982971 27.0 953.087402 588.0 954.102173 271.0 955.112915 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333131 PEPMASS=551.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 390.2972 Da; putative annotation: N/A; putative formula: C25H44O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:11986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333131 SCANS=11592 50.463299 111.0 51.372002 108.0 51.7043 86.0 57.664001 102.0 59.013 406.0 62.4505 94.0 67.482101 115.0 69.0336 102.0 71.0131 792.0 73.028801 300.0 83.013298 132.0 85.029099 184.0 87.008301 188.0 89.024002 214.0 95.685997 146.0 101.024101 999.0 112.985497 173.0 113.024399 450.0 117.745697 122.0 126.196198 125.0 131.034393 135.0 153.209396 112.0 161.045395 626.0 169.014099 330.0 180.689804 117.0 181.807602 114.0 201.612198 122.0 221.191498 127.0 274.146912 120.0 279.540985 114.0 285.411896 121.0 299.289307 145.0 300.997589 150.0 405.250397 416.0 415.5354 130.0 456.775604 167.0 495.473114 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333132 PEPMASS=463.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:10245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333132 SCANS=11593 50.706902 38.0 53.0042 36.0 59.141499 45.0 64.205902 39.0 64.461098 36.0 67.971397 40.0 68.119598 40.0 70.646301 35.0 83.049797 566.0 91.039902 51.0 98.237396 39.0 100.855202 42.0 109.029503 69.0 109.243797 43.0 121.029503 396.0 131.123596 50.0 144.579102 43.0 147.045197 78.0 153.092697 43.0 169.013901 55.0 171.102798 98.0 173.678101 47.0 179.071106 68.0 181.011993 54.0 191.128693 45.0 201.1138 77.0 205.087006 863.0 205.096298 81.0 206.090698 85.0 213.958496 41.0 214.386795 48.0 217.327301 45.0 227.068802 288.0 244.635406 48.0 288.226807 45.0 301.036194 61.0 304.132599 43.0 327.12381 999.0 328.126892 285.0 343.212311 184.0 349.107788 414.0 350.110199 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333133 PEPMASS=465.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:9100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333133 SCANS=11594 57.033798 142.0 58.422901 92.0 61.1763 89.0 61.420502 86.0 61.5672 83.0 65.231201 77.0 65.290398 78.0 66.813004 75.0 74.720001 79.0 85.912399 106.0 97.065102 83.0 99.8573 91.0 104.3937 119.0 109.029198 117.0 121.029602 355.0 123.008698 275.0 125.024399 411.0 132.882904 106.0 134.488205 98.0 137.024399 318.0 149.060898 206.0 154.524307 89.0 163.076904 155.0 165.055603 707.0 169.014206 699.0 179.071396 999.0 179.911407 128.0 180.075607 130.0 201.053497 448.0 202.057602 108.0 263.564514 98.0 278.229095 97.0 329.140015 768.0 351.123199 615.0 407.558502 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333134 PEPMASS=725.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 546.0879 Da; putative annotation: N/A; putative formula: C23H22N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333134 SCANS=11595 59.014 351.0 63.2743 81.0 71.014 683.0 73.352203 74.0 75.8181 98.0 78.959198 999.0 85.029602 131.0 89.024597 285.0 92.7145 83.0 101.024803 184.0 113.024696 223.0 113.4207 80.0 119.035103 81.0 142.947601 79.0 143.035004 157.0 156.946198 576.0 161.046005 143.0 174.951202 591.0 179.050903 395.0 217.985199 108.0 276.854187 113.0 304.815613 114.0 372.844788 416.0 375.92099 93.0 379.529114 99.0 448.126587 80.0 665.130798 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333135 PEPMASS=340.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 191.0792 Da; putative annotation: N/A; putative formula: C7H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_KO3_NEG:scan:4949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333135 SCANS=11596 56.202 48.0 59.013401 375.0 70.029602 599.0 71.013603 309.0 73.029099 262.0 84.045898 65.0 85.029701 90.0 86.024803 89.0 89.024498 498.0 94.030098 82.0 96.045898 62.0 100.040901 101.0 101.024498 81.0 112.040497 999.0 119.035103 116.0 124.040703 108.0 130.051102 335.0 131.034805 74.0 142.051102 872.0 149.0457 207.0 160.061493 155.0 191.353195 54.0 214.589005 64.0 262.496002 52.0 291.888794 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333136 PEPMASS=513.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 218.0397 Da; putative annotation: N/A; putative formula: C14H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:9998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333136 SCANS=11597 59.013 103.0 71.013 46.0 83.049599 255.0 84.053001 11.0 84.990097 19.0 89.023903 38.0 93.034103 23.0 102.988403 15.0 113.024399 13.0 125.024597 10.0 126.988503 20.0 127.001099 555.0 139.001007 40.0 189.091797 554.0 190.095001 87.0 201.092102 11.0 211.073807 581.0 212.077103 94.0 295.133698 333.0 296.137085 66.0 317.10199 15.0 317.115692 999.0 318.11911 253.0 319.121887 16.0 335.113708 10.0 377.124603 24.0 378.127686 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333137 PEPMASS=239.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 76.0003 Da; putative annotation: N/A; putative formula: C2H6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:5137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333137 SCANS=11598 44.996601 171.0 59.012299 799.0 59.964001 171.0 65.007698 171.0 69.0317 171.0 71.013298 799.0 74.767303 171.0 74.988602 200.0 76.968201 171.0 85.027603 200.0 88.750504 171.0 89.022102 599.0 94.076302 171.0 98.8797 171.0 101.019501 171.0 119.028603 171.0 123.037498 200.0 130.992294 400.0 137.026093 171.0 149.006699 200.0 178.118301 171.0 206.991501 171.0 220.856201 171.0 223.025299 999.0 238.333893 171.0 239.072205 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333138 PEPMASS=537.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 358.2717 Da; putative annotation: N/A; putative formula: C20H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333138 SCANS=11599 55.018002 53.0 57.033699 40.0 58.0051 12.0 59.012901 999.0 59.705502 27.0 71.0131 552.0 72.992401 36.0 73.028801 134.0 83.013298 84.0 85.0289 214.0 87.008202 36.0 89.023903 526.0 95.013397 40.0 97.029198 18.0 99.008499 46.0 101.019203 14.0 101.024101 708.0 113.0243 310.0 119.034798 252.0 125.0242 19.0 131.034698 23.0 143.034805 63.0 149.045303 20.0 159.0298 19.0 161.045395 121.0 179.055893 103.0 375.274811 278.0 537.327881 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333139 PEPMASS=527.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 376.2094 Da; putative annotation: N/A; putative formula: C18H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333139 SCANS=11600 52.419601 137.0 59.013 577.0 59.452 188.0 71.013199 999.0 73.028397 183.0 74.858902 156.0 85.028801 258.0 89.0242 345.0 91.039597 389.0 101.024399 595.0 111.257004 178.0 113.024498 467.0 113.083199 179.0 121.056503 158.0 133.050598 554.0 134.113693 171.0 152.275208 166.0 158.316605 160.0 162.237701 183.0 175.060699 210.0 197.229401 178.0 202.023407 171.0 235.083603 266.0 256.481201 219.0 305.266693 200.0 527.270386 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333140 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:9858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333140 SCANS=11601 55.940201 92.0 56.323399 86.0 57.005798 101.0 59.0131 999.0 62.995399 96.0 65.804901 96.0 71.013199 670.0 89.023903 956.0 89.521797 109.0 91.913803 253.0 101.024101 723.0 112.985397 224.0 113.0242 436.0 116.928497 320.0 117.743301 118.0 119.034897 413.0 124.418404 100.0 129.102997 112.0 152.030197 108.0 153.891205 100.0 167.433594 106.0 174.955994 148.0 193.123795 133.0 201.931305 120.0 210.480804 121.0 221.973602 116.0 227.082397 120.0 263.717896 118.0 303.704987 119.0 373.186707 382.0 391.274414 133.0 417.13089 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333141 PEPMASS=706.702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 60.0872 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N5:scan:19439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333141 SCANS=11602 59.013199 216.0 59.019402 22.0 237.219803 121.0 263.237091 123.0 263.247009 33.0 268.263611 32.0 347.326599 59.0 347.330414 101.0 347.334198 78.0 347.343689 17.0 364.355408 142.0 365.337585 80.0 365.343506 94.0 365.349304 33.0 390.374298 384.0 390.382385 91.0 390.394501 26.0 391.374908 29.0 406.366211 89.0 598.585815 34.0 598.593323 59.0 598.598328 44.0 614.577881 52.0 614.58551 76.0 614.593079 58.0 614.598083 40.0 616.600586 129.0 616.618408 44.0 616.628479 19.0 646.610779 999.0 647.612671 130.0 647.628296 52.0 647.651672 19.0 706.625977 17.0 706.634094 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333142 PEPMASS=308.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333142 SCANS=11603 67.029404 35.0 70.451698 23.0 80.037399 91.0 81.045303 116.0 81.864601 26.0 83.739998 27.0 86.201302 26.0 93.045502 83.0 98.299103 28.0 105.485901 33.0 110.072197 999.0 110.079803 39.0 137.035904 61.0 154.062103 611.0 171.139404 78.0 176.717407 34.0 210.150299 54.0 246.197403 50.0 264.209412 52.0 308.198212 876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333143 PEPMASS=195.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-2-oxoacetic acid (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C6:scan:82 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333143 SCANS=11604 59.0131 999.0 67.018303 12.0 71.013199 55.0 75.008102 84.0 79.956802 184.0 80.964798 13.0 81.034203 14.0 87.008301 18.0 89.023903 57.0 91.018501 61.0 93.034401 18.0 96.959801 45.0 99.0084 16.0 107.050102 31.0 108.0215 307.0 109.029404 33.0 111.008904 17.0 121.029503 30.0 123.009102 30.0 123.045097 976.0 124.016197 19.0 125.024399 15.0 129.019196 60.0 135.0121 627.0 136.016495 517.0 137.024399 85.0 149.0242 36.0 150.032501 12.0 151.039993 148.0 151.076401 26.0 152.011002 16.0 153.019302 14.0 153.055801 22.0 165.019196 799.0 167.034805 25.0 177.019302 57.0 179.0354 18.0 180.006805 134.0 180.042801 388.0 195.030502 535.0 195.0504 78.0 195.067703 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333144 PEPMASS=442.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 134.0313 Da; putative annotation: N/A; putative formula: C5H11PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333144 SCANS=11605 78.961502 150.0 87.008698 631.0 89.024902 23.0 98.062302 72.0 115.003601 104.0 119.0326 79.0 133.014008 999.0 150.042603 252.0 158.9263 259.0 170.046295 536.0 272.954895 160.0 308.100403 742.0 344.038086 627.0 424.004486 199.0 442.010315 305.0 442.029388 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333145 PEPMASS=534.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 373.1373 Da; putative annotation: N/A; putative formula: C16H23NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333145 SCANS=11606 59.012501 79.0 68.0839 49.0 71.012497 356.0 72.007599 56.0 73.028198 174.0 81.033302 39.0 83.012497 70.0 85.028198 132.0 87.007301 26.0 93.033401 65.0 95.012497 63.0 96.913803 38.0 97.028198 228.0 97.930099 40.0 99.924698 36.0 101.016998 33.0 101.023102 364.0 101.029297 36.0 101.473503 19.0 108.537903 20.0 113.023201 579.0 114.4963 21.0 114.9328 101.0 115.039101 40.0 116.927399 289.0 119.049301 165.0 125.0233 132.0 131.033997 84.0 134.062805 20.0 141.979401 23.0 143.034103 163.0 161.044601 999.0 162.813507 19.0 163.039093 235.0 173.044907 38.0 180.065903 812.0 183.906998 22.0 191.055206 68.0 233.066406 298.0 275.075806 37.0 281.868713 22.0 293.087494 125.0 303.233307 21.0 335.097992 37.0 353.1091 601.0 434.227112 20.0 440.562714 25.0 533.995422 23.0 534.11908 23.0 534.182922 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333146 PEPMASS=593.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 414.3375 Da; putative annotation: N/A; putative formula: C23H47N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B1:scan:6236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333146 SCANS=11607 54.556301 56.0 57.034901 82.0 59.014 502.0 60.8209 65.0 65.027 49.0 71.014 278.0 73.0299 100.0 78.919197 328.0 78.959297 75.0 80.917297 338.0 83.014198 85.0 83.050903 186.0 85.0298 85.0 89.024696 366.0 101.024902 489.0 103.040802 58.0 113.025299 302.0 116.929001 92.0 119.035896 128.0 126.905998 143.0 160.842804 63.0 161.046494 309.0 179.0578 68.0 253.093796 800.0 287.022705 66.0 458.157288 65.0 547.387329 999.0 593.372314 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333147 PEPMASS=247.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_02:scan:4747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333147 SCANS=11608 74.023201 262.0 82.028297 19.0 84.0438 15.0 85.038803 14.0 102.054604 18.0 113.034103 17.0 113.070396 20.0 115.085999 58.0 118.0494 199.0 124.038902 12.0 128.033707 125.0 141.065399 657.0 141.1017 31.0 146.044296 211.0 159.075394 35.0 179.055099 47.0 185.036102 18.0 185.055405 999.0 185.091293 85.0 203.065094 88.0 229.082901 20.0 247.092697 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333148 PEPMASS=1237.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 630.1572 Da; putative annotation: N/A; putative formula: C45H27PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333148 SCANS=11609 126.290497 11.0 127.285896 11.0 145.225296 13.0 145.329605 12.0 167.230804 13.0 173.485306 16.0 173.509705 39.0 173.528305 166.0 173.550201 299.0 173.573196 26.0 173.593307 19.0 173.633102 17.0 181.560898 15.0 200.8685 18.0 224.451904 15.0 255.028503 34.0 271.059387 14.0 283.023499 105.0 284.030792 74.0 298.046906 242.0 299.015411 22.0 299.054688 629.0 300.05899 27.0 321.036804 67.0 398.234802 16.0 607.164612 999.0 608.168213 45.0 835.821472 18.0 1194.713867 16.0 1237.316284 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333149 PEPMASS=544.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 383.1428 Da; putative annotation: N/A; putative formula: C20H21N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333149 SCANS=11610 59.013699 101.0 71.013802 141.0 73.029404 119.0 81.034599 10.0 83.013802 42.0 85.029404 60.0 89.0243 101.0 92.062401 13.0 95.013802 63.0 97.029404 101.0 99.008698 11.0 100.040398 66.0 101.0243 444.0 113.024399 999.0 115.039902 36.0 119.034897 476.0 119.043701 11.0 125.0242 22.0 131.034897 13.0 142.050903 38.0 143.034805 62.0 160.061096 23.0 161.045502 581.0 202.071899 20.0 220.082306 73.0 424.146393 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333150 PEPMASS=567.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 226.1224 Da; putative annotation: N/A; putative formula: C13H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333150 SCANS=11611 59.013 71.0 63.0532 24.0 64.697197 24.0 69.114197 25.0 71.0131 119.0 71.544296 25.0 72.095596 30.0 78.840202 25.0 83.013 154.0 87.008003 113.0 88.535797 28.0 89.023697 126.0 99.044403 834.0 101.023697 95.0 107.247002 28.0 113.023804 360.0 113.101196 28.0 115.075798 999.0 119.034302 60.0 129.018997 30.0 141.545502 30.0 143.034393 185.0 149.092102 30.0 151.836304 32.0 161.045395 138.0 179.056107 121.0 179.217407 29.0 180.056702 28.0 219.230896 52.0 276.734192 30.0 303.51001 29.0 304.432007 29.0 323.098785 495.0 331.093414 29.0 340.825104 31.0 341.109192 842.0 405.140411 143.0 423.151489 442.0 439.182098 229.0 451.829803 31.0 477.048401 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333151 PEPMASS=387.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 44.0289 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_AX2T2:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333151 SCANS=11612 122.037201 55.0 151.026505 51.0 179.056793 66.0 189.091003 34.0 201.113007 35.0 207.103394 142.0 239.072006 286.0 313.152008 87.0 341.120697 182.0 341.139008 152.0 341.149994 182.0 343.012085 183.0 343.15329 999.0 343.169586 153.0 387.140106 49.0 387.168396 243.0 387.196899 340.0 387.239594 454.0 387.252991 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333152 PEPMASS=746.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 571.2901 Da; putative annotation: N/A; putative formula: C23H41N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333152 SCANS=11613 71.012398 183.0 72.9916 55.0 75.007301 94.0 82.952698 38.0 84.019997 37.0 85.028 699.0 87.007401 58.0 89.023201 37.0 95.012299 177.0 97.0644 89.0 99.007202 241.0 103.002197 144.0 113.023003 999.0 117.017899 119.0 124.269997 38.0 129.0177 71.0 135.601807 34.0 139.001694 43.0 150.925201 32.0 175.023697 250.0 183.415604 40.0 191.821198 36.0 202.015503 37.0 240.053604 93.0 241.061295 54.0 356.138397 90.0 399.155212 61.0 429.204315 45.0 454.209808 78.0 463.222504 149.0 479.219208 60.0 480.227112 61.0 481.234589 53.0 497.226593 62.0 512.249878 71.0 527.274597 255.0 570.280396 270.0 746.313721 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333153 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 45.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Plasma-1:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333153 SCANS=11614 59.014 214.0 71.013603 91.0 85.029701 23.0 87.0093 22.0 88.744598 22.0 89.024399 999.0 90.027802 64.0 92.928802 52.0 94.9254 58.0 96.968201 24.0 101.025597 56.0 102.957199 30.0 104.035004 22.0 112.985199 39.0 113.022102 102.0 118.051598 76.0 119.034599 222.0 124.005699 24.0 125.032097 26.0 126.904602 28.0 127.000397 61.0 127.051498 27.0 128.035294 19.0 131.037094 35.0 131.081207 30.0 141.016296 63.0 143.035095 44.0 145.062302 175.0 146.065704 26.0 146.982803 139.0 148.978302 34.0 149.046204 50.0 157.011795 184.0 161.046295 139.0 168.024994 23.0 171.026001 59.0 172.976501 23.0 173.102295 39.0 178.994797 20.0 179.0569 388.0 180.057297 52.0 186.991196 26.0 201.0392 354.0 202.041199 37.0 212.076004 64.0 215.031998 240.0 216.040207 43.0 217.028198 109.0 219.174698 25.0 223.029297 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333154 PEPMASS=658.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 415.1787 Da; putative annotation: N/A; putative formula: C21H22N9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF99_NEG:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333154 SCANS=11615 110.024101 33.0 111.019402 20.0 120.044701 13.0 140.0345 56.0 152.070908 14.0 153.029694 935.0 164.034698 10.0 173.074493 25.0 183.0401 108.0 243.061096 999.0 414.168488 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333155 PEPMASS=547.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 368.1327 Da; putative annotation: N/A; putative formula: C15H28O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333155 SCANS=11616 71.013298 372.0 85.0289 69.0 85.106201 27.0 87.008102 66.0 89.023903 782.0 95.012901 46.0 101.023804 351.0 113.023697 479.0 115.993599 29.0 119.034203 149.0 125.023598 37.0 131.034195 91.0 143.034195 351.0 149.044907 59.0 161.044601 216.0 173.472794 86.0 179.055206 999.0 185.044403 38.0 213.671906 32.0 274.160889 30.0 292.594086 29.0 322.725189 33.0 343.12381 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333156 PEPMASS=553.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 390.1684 Da; putative annotation: N/A; putative formula: C24H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098422_n:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333156 SCANS=11617 59.012501 526.0 60.0158 41.0 71.012398 416.0 72.0158 47.0 73.028099 83.0 83.012398 38.0 85.028099 147.0 87.007301 36.0 89.023003 379.0 90.026299 36.0 101.023003 67.0 113.023201 44.0 125.0233 39.0 137.0233 138.0 138.031601 69.0 139.039398 69.0 151.039307 72.0 152.047104 119.0 153.050598 48.0 163.0392 46.0 165.054901 36.0 166.0625 80.0 177.055099 69.0 180.042297 46.0 181.049896 279.0 182.053299 111.0 191.070694 38.0 192.077698 48.0 195.065704 419.0 196.069504 201.0 197.0448 66.0 198.048798 37.0 207.065399 32.0 209.080902 42.0 211.097198 44.0 359.147003 41.0 373.16861 36.0 374.132385 31.0 374.171387 75.0 388.153015 53.0 389.156891 96.0 391.139313 38.0 392.143188 64.0 403.176788 58.0 404.180786 118.0 406.163788 105.0 407.167206 230.0 421.1875 415.0 422.190887 999.0 553.23053 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333157 PEPMASS=483.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 308.1626 Da; putative annotation: N/A; putative formula: C17H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333157 SCANS=11618 57.0331 173.0 59.009998 51.0 59.012501 634.0 71.012398 451.0 72.9916 104.0 73.028 62.0 75.007301 425.0 85.028 999.0 87.007202 188.0 89.023003 142.0 91.792397 76.0 95.012299 191.0 97.028397 59.0 97.880898 53.0 99.007301 457.0 103.001999 66.0 111.080101 467.0 113.022903 762.0 115.001801 68.0 117.017799 169.0 121.028297 338.0 123.043999 60.0 129.017593 72.0 135.263901 58.0 153.090897 236.0 171.102005 314.0 175.023895 133.0 178.653305 55.0 183.102005 74.0 208.583206 67.0 273.823212 52.0 275.129913 330.0 289.469513 61.0 307.156189 335.0 307.186493 60.0 331.625092 55.0 483.187805 420.0 483.258789 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333158 PEPMASS=559.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 380.1468 Da; putative annotation: N/A; putative formula: C19H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333158 SCANS=11619 56.677101 16.0 57.033901 105.0 59.013302 128.0 68.997597 35.0 71.013397 401.0 72.992699 43.0 73.028999 52.0 74.101997 16.0 75.008499 18.0 75.346497 16.0 81.033699 16.0 83.013298 41.0 85.029099 139.0 87.008499 66.0 89.0242 498.0 99.009003 56.0 99.919296 16.0 101.0243 254.0 107.794899 18.0 107.980003 16.0 111.008797 200.0 112.988403 44.0 113.024498 198.0 115.003502 19.0 119.035103 245.0 129.019394 460.0 131.0345 29.0 139.214203 17.0 142.998596 33.0 143.034805 55.0 145.014206 81.0 149.045303 25.0 153.092102 54.0 161.0457 183.0 161.097595 20.0 173.009094 163.0 179.056107 271.0 179.107803 72.0 187.113098 111.0 204.116501 30.0 205.123398 162.0 223.133896 70.0 233.119003 90.0 259.132385 38.0 277.144989 135.0 341.161499 44.0 367.175995 37.0 385.187103 999.0 559.129883 28.0 559.205322 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333159 PEPMASS=723.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 514.1479 Da; putative annotation: N/A; putative formula: C21H23N8O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl1:scan:6565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333159 SCANS=11620 55.0173 13.0 57.033001 88.0 59.012199 22.0 71.0121 31.0 72.991501 15.0 75.007103 11.0 83.012001 14.0 84.019997 35.0 85.027802 999.0 87.007004 10.0 103.0019 18.0 111.007004 10.0 115.001999 10.0 129.017807 132.0 134.035904 11.0 147.028503 122.0 149.059402 13.0 173.007507 17.0 175.038605 42.0 178.026199 15.0 191.0186 344.0 193.0495 88.0 323.079102 11.0 337.093201 32.0 531.151306 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333160 PEPMASS=329.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.037 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333160 SCANS=11621 59.0131 12.0 69.034103 50.0 79.018501 12.0 81.034203 32.0 83.013496 34.0 85.029404 16.0 95.013496 57.0 97.029404 63.0 107.013802 42.0 123.008598 35.0 123.044998 92.0 124.0168 18.0 125.024399 451.0 151.003601 284.0 151.039795 11.0 167.034897 198.0 169.014297 999.0 191.035599 38.0 209.046005 18.0 221.044601 11.0 257.212006 26.0 329.086914 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333161 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 336.121 Da; putative annotation: N/A; putative formula: C17H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:15123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333161 SCANS=11622 55.017601 22.0 57.033298 28.0 58.004601 51.0 59.012402 999.0 59.015499 38.0 61.9869 71.0 69.033203 70.0 71.012398 743.0 72.0159 25.0 72.991699 78.0 73.028099 213.0 75.927399 23.0 81.033096 65.0 83.012497 54.0 85.028 248.0 89.023003 396.0 95.012398 40.0 97.028099 127.0 99.007401 42.0 101.023102 648.0 103.038696 502.0 113.022797 42.0 119.033699 279.0 119.945503 49.0 125.023201 545.0 127.038803 50.0 135.044205 77.0 143.033707 81.0 145.0495 106.0 146.9599 52.0 148.051804 607.0 149.055405 62.0 151.002396 23.0 163.060196 587.0 163.075302 202.0 164.063705 32.0 164.432205 23.0 174.955307 144.0 175.958694 53.0 176.9608 59.0 179.033798 81.0 205.070908 34.0 242.944305 38.0 247.082993 141.0 271.06131 53.0 289.093292 49.0 307.103699 667.0 308.10611 88.0 326.8797 22.0 448.102509 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333162 PEPMASS=303.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 112.015 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333162 SCANS=11623 57.033199 18.0 59.012501 35.0 60.991798 12.0 61.9869 29.0 71.012398 46.0 73.028099 38.0 83.012703 13.0 85.028099 167.0 87.007301 414.0 87.012802 12.0 88.986702 87.0 92.179398 11.0 93.033302 43.0 95.012703 11.0 103.038803 41.0 111.043602 11.0 113.023102 28.0 115.002403 52.0 127.039001 17.0 136.984497 87.0 149.0448 22.0 157.013199 24.0 166.994995 72.0 171.029297 16.0 173.0448 11.0 175.023697 97.0 181.178299 11.0 191.055298 999.0 192.058502 82.0 198.328506 10.0 213.037292 87.0 231.048096 129.0 232.051193 11.0 245.064804 52.0 275.03891 135.0 276.041504 12.0 289.055206 32.0 303.033112 36.0 303.07019 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333163 PEPMASS=350.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl glucuronide; LC-tDDA; CE20 (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333163 SCANS=11624 51.5653 25.0 55.017399 25.0 56.065201 22.0 57.0331 63.0 59.012402 248.0 65.068703 24.0 67.523201 23.0 71.012199 115.0 72.991302 44.0 75.007301 99.0 78.119003 27.0 83.011803 29.0 83.510498 23.0 85.028 354.0 87.007301 72.0 89.023003 62.0 95.012398 102.0 99.007103 154.0 102.871803 30.0 113.022903 239.0 115.001801 29.0 117.018097 69.0 131.036194 40.0 146.059402 28.0 153.631607 29.0 161.996002 25.0 173.282196 28.0 174.055099 999.0 265.864288 28.0 350.090088 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333164 PEPMASS=298.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333164 SCANS=11625 65.9888 20.0 70.499901 42.0 87.055199 24.0 92.494698 19.0 92.642403 18.0 94.028603 690.0 95.023903 18.0 96.0075 20.0 96.779404 26.0 109.015297 46.0 120.044296 116.0 122.023399 84.0 122.3778 29.0 124.039398 141.0 136.039093 130.0 138.054794 175.0 140.604996 18.0 150.054596 45.0 152.033905 30.0 153.065399 20.0 166.049606 191.0 168.029404 29.0 168.065399 999.0 185.916702 23.0 208.072998 30.0 254.1026 39.0 298.061493 26.0 298.096893 98.0 298.130005 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333165 PEPMASS=816.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380989-01_C21H22O7_3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-11-hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)- (delta mass: 431.1562 Da; putative annotation: N/A; putative formula: C19H25N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333165 SCANS=11626 224.086197 13.0 239.107803 55.0 251.070999 32.0 252.078796 140.0 267.103088 999.0 268.100586 11.0 281.083588 26.0 326.116394 115.0 341.140289 898.0 342.146393 32.0 385.130005 317.0 386.143005 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333166 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 332.1833 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:10807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333166 SCANS=11627 55.0182 47.0 57.033901 27.0 59.011902 32.0 59.013302 406.0 71.013397 766.0 73.029099 230.0 75.008301 25.0 75.2911 21.0 77.585701 23.0 83.013496 79.0 84.4515 23.0 85.029297 261.0 87.008499 35.0 88.569801 22.0 89.0242 264.0 91.913597 30.0 95.013603 47.0 97.029404 21.0 99.008698 140.0 101.024399 782.0 102.027603 25.0 113.024498 411.0 114.028 22.0 115.039803 23.0 119.035103 69.0 125.0243 76.0 129.019699 22.0 131.035004 999.0 132.038406 49.0 143.035004 94.0 147.441895 23.0 149.045395 33.0 159.029907 112.0 161.045502 812.0 162.049194 61.0 169.014008 65.0 174.956299 24.0 175.756699 24.0 179.056 31.0 185.365204 27.0 205.035294 27.0 249.028 22.0 299.991211 32.0 300.998596 46.0 315.181305 720.0 316.184113 144.0 435.556305 29.0 447.223389 123.0 448.226196 39.0 472.326385 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333167 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333167 SCANS=11628 52.7673 100.0 55.623402 100.0 59.0131 453.0 60.508499 102.0 71.013199 474.0 89.0242 999.0 96.386497 144.0 101.024597 248.0 113.024399 228.0 119.035004 282.0 134.061203 169.0 161.046494 133.0 179.056 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333168 PEPMASS=719.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 540.1762 Da; putative annotation: N/A; putative formula: C29H36N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333168 SCANS=11629 59.013199 88.0 71.013397 175.0 73.029099 16.0 85.029198 30.0 87.0084 23.0 89.0242 210.0 99.008698 15.0 101.024399 144.0 113.024399 123.0 119.035004 102.0 131.035095 66.0 143.035095 30.0 159.030197 13.0 161.045593 114.0 179.056198 264.0 205.086807 14.0 221.045807 14.0 221.066605 222.0 263.077209 184.0 311.130096 15.0 341.138885 25.0 521.202026 42.0 683.255798 999.0 719.233215 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333169 PEPMASS=665.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11-Hydroxy-4-methoxy-8-methyl-11-(propan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione (delta mass: 333.1528 Da; putative annotation: N/A; putative formula: C15H28NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G12_RG12_01_8510:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333169 SCANS=11630 95.014503 26.0 121.019798 25.0 133.017303 29.0 139.086395 31.0 139.256104 23.0 148.036102 68.0 159.018707 34.0 164.032394 48.0 167.084 124.0 173.072998 21.0 175.040802 29.0 176.022003 229.0 177.024002 27.0 187.051697 30.0 191.045807 572.0 192.032196 39.0 203.034195 19.0 204.054703 45.0 215.043503 99.0 217.055893 65.0 218.069794 70.0 219.076401 141.0 226.101395 20.0 228.049103 19.0 230.0495 35.0 231.042206 93.0 233.094299 42.0 244.075607 41.0 245.046997 149.0 246.051498 718.0 250.0625 30.0 258.052887 899.0 259.057007 62.0 260.071014 434.0 261.083801 101.0 271.104797 54.0 273.040192 68.0 273.109802 31.0 274.048401 687.0 288.062988 510.0 288.136505 37.0 289.06839 368.0 289.117401 170.0 299.092407 174.0 300.095703 25.0 300.107513 22.0 302.112305 31.0 304.133087 174.0 314.116302 315.0 332.124207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333170 PEPMASS=370.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 177.0352 Da; putative annotation: N/A; putative formula: C2H8N7O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333170 SCANS=11631 59.0131 352.0 71.013298 252.0 76.876198 100.0 82.238899 106.0 87.008301 189.0 89.024101 140.0 93.452904 104.0 96.6894 117.0 101.024696 106.0 103.0037 999.0 104.006798 254.0 115.0037 250.0 135.029602 131.0 139.692398 115.0 147.621094 121.0 158.5634 117.0 175.024704 591.0 176.028107 574.0 192.986893 102.0 193.035599 910.0 194.038803 757.0 195.962601 97.0 203.416 118.0 234.068298 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333171 PEPMASS=209.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 41.9741 Da; putative annotation: N/A; putative formula: CH-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:6127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333171 SCANS=11632 52.683601 25.0 55.603901 22.0 58.4034 27.0 58.948799 27.0 59.012901 81.0 60.3951 24.0 69.303703 31.0 78.1054 28.0 79.018303 78.0 81.033897 63.0 83.010902 62.0 84.543701 27.0 89.024002 59.0 106.6063 29.0 109.029099 35.0 117.704597 30.0 121.029297 999.0 122.0327 96.0 122.036903 36.0 122.0755 30.0 123.008797 60.0 123.0448 31.0 125.0243 128.0 139.039902 499.0 149.021805 52.0 150.3013 31.0 151.003601 175.0 153.055695 33.0 163.039902 54.0 165.019104 598.0 166.022507 67.0 167.034805 354.0 169.014206 64.0 181.0504 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333172 PEPMASS=190.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 46.0536 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333172 SCANS=11633 79.956001 34.0 92.049103 54.0 112.038902 115.0 116.0457 71.0 144.044907 999.0 172.039093 124.0 190.049393 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333173 PEPMASS=756.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 578.298 Da; putative annotation: N/A; putative formula: C30H34N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:13399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333173 SCANS=11634 50.709 43.0 52.136002 43.0 56.244099 42.0 62.5298 53.0 64.881599 51.0 67.923401 47.0 68.2967 40.0 68.773697 42.0 74.214104 59.0 74.996498 52.0 76.974297 40.0 92.779503 53.0 95.9217 46.0 102.808998 48.0 102.935097 57.0 103.889 51.0 106.029701 61.0 124.0401 602.0 130.943893 62.0 134.024704 157.0 141.731903 45.0 150.019394 999.0 151.022797 71.0 152.995499 64.0 178.014404 846.0 179.018204 90.0 202.602798 51.0 202.8573 52.0 228.134995 48.0 240.310394 56.0 374.501709 53.0 508.305115 51.0 608.415283 62.0 712.201111 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333174 PEPMASS=433.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoxanthohumol (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333174 SCANS=11635 59.012901 15.0 71.012802 14.0 79.956398 32.0 80.964302 21.0 96.959198 35.0 97.028603 13.0 119.049301 976.0 120.052696 16.0 133.065002 44.0 145.029007 20.0 159.080399 15.0 163.003296 12.0 165.0914 64.0 173.060196 15.0 189.091599 62.0 190.063095 11.0 199.006699 126.0 218.058197 47.0 233.081894 673.0 234.085403 12.0 247.097504 20.0 251.092697 61.0 338.117096 20.0 353.139893 999.0 353.176086 21.0 354.144196 38.0 389.191711 15.0 433.084808 110.0 433.187988 14.0 433.202911 13.0 433.260803 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333175 PEPMASS=487.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol (delta mass: 204.0727 Da; putative annotation: N/A; putative formula: C4H4N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333175 SCANS=11636 108.018204 10.0 109.029999 10.0 183.081299 24.0 185.053406 21.0 187.070206 13.0 193.061493 38.0 195.042694 26.0 196.046906 33.0 197.061707 15.0 199.047501 15.0 200.038193 12.0 208.046906 12.0 209.059799 35.0 210.069199 34.0 211.075104 126.0 212.051193 15.0 213.054504 42.0 214.063004 14.0 215.065598 19.0 224.044907 19.0 225.062393 12.0 226.065994 12.0 227.062195 38.0 237.056793 44.0 239.065094 72.0 240.043503 101.0 241.048706 38.0 253.047806 46.0 253.869598 11.0 254.058304 560.0 254.241104 12.0 255.065598 561.0 256.066406 68.0 257.017914 10.0 264.037292 11.0 268.035492 119.0 269.041687 17.0 282.048187 30.0 282.891693 10.0 283.059296 999.0 283.822296 12.0 284.063293 165.0 285.0672 29.0 299.059113 15.0 340.175598 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333176 PEPMASS=271.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 92.0639 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F6_102:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333176 SCANS=11637 59.012901 581.0 63.678299 84.0 67.960403 86.0 69.5569 93.0 71.013 288.0 72.053001 90.0 73.028801 103.0 83.369202 91.0 85.028999 151.0 89.023804 187.0 89.254601 100.0 100.426201 104.0 101.0243 463.0 113.0242 164.0 119.035103 105.0 129.342194 95.0 136.364304 97.0 139.769806 87.0 161.045807 239.0 186.953003 180.0 201.109207 129.0 251.113495 999.0 267.235413 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333177 PEPMASS=537.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 196.0374 Da; putative annotation: N/A; putative formula: C9H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333177 SCANS=11638 71.013802 272.0 73.029404 48.0 81.0345 14.0 83.013802 33.0 85.029503 85.0 87.008698 23.0 89.024399 329.0 95.013901 25.0 97.029503 66.0 99.008797 21.0 101.024399 284.0 107.013901 43.0 108.021698 20.0 109.029602 35.0 111.008904 15.0 113.024498 171.0 119.035004 209.0 125.024498 309.0 131.035004 38.0 135.008896 386.0 135.045197 19.0 139.0401 17.0 143.035095 69.0 149.045593 15.0 152.011597 58.0 153.019394 73.0 161.045593 80.0 166.027298 23.0 167.035095 195.0 173.499802 26.0 179.034897 20.0 179.056198 208.0 183.1026 13.0 202.078796 170.0 202.095993 38.0 202.100601 23.0 221.066696 143.0 245.067093 12.0 263.077301 58.0 323.098511 999.0 459.114899 366.0 491.140991 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333178 PEPMASS=794.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 129.0435 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097064_n:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333178 SCANS=11639 59.012299 40.0 71.012299 39.0 87.007301 28.0 89.023003 79.0 95.765999 11.0 96.958801 212.0 98.954399 13.0 101.0233 57.0 113.0233 51.0 119.033997 21.0 127.402702 11.0 128.034103 999.0 143.033997 41.0 161.044403 20.0 169.562302 10.0 178.601807 11.0 179.055801 85.0 221.066895 37.0 248.812897 11.0 341.110596 19.0 383.120605 76.0 466.985504 13.0 665.221191 16.0 760.818481 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333179 PEPMASS=689.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 410.1878 Da; putative annotation: N/A; putative formula: C20H30N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C10:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333179 SCANS=11640 57.975399 38.0 90.034897 175.0 119.050102 366.0 122.007004 10.0 134.037399 215.0 135.045197 126.0 145.029297 14.0 149.060501 123.0 150.001801 348.0 150.013901 12.0 174.997101 999.0 201.012894 13.0 216.102905 13.0 235.000397 784.0 247.110001 24.0 259.108795 113.0 274.096588 53.0 278.990204 343.0 289.118988 125.0 306.076996 10.0 409.177185 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333180 PEPMASS=337.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorzoxazone (delta mass: 169.9627 Da; putative annotation: N/A; putative formula: C3H7O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_501:scan:7674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333180 SCANS=11641 50.002899 51.0 69.505699 30.0 75.262398 28.0 76.018997 847.0 86.463402 32.0 89.002998 56.0 92.251999 30.0 94.936501 40.0 97.205498 32.0 109.184898 33.0 132.009201 999.0 165.382797 29.0 167.985794 326.0 179.943802 30.0 210.580795 32.0 243.538605 34.0 290.707397 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333181 PEPMASS=422.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 81.5911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333181 SCANS=11642 59.012402 162.0 66.1241 14.0 71.012398 41.0 78.957603 22.0 80.963799 34.0 89.022903 144.0 94.923599 13.0 101.023003 45.0 113.0233 44.0 119.033501 74.0 131.033493 13.0 141.016098 11.0 143.033997 44.0 145.104706 26.0 149.044495 14.0 152.995102 104.0 153.998001 14.0 157.122604 10.0 161.0448 61.0 179.055603 264.0 242.175797 30.0 284.266998 27.0 340.204193 14.0 341.108093 999.0 363.091187 43.0 386.291504 75.0 422.223785 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333182 PEPMASS=462.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 287.9521 Da; putative annotation: N/A; putative formula: C9H8N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333182 SCANS=11643 53.052101 14.0 54.174301 15.0 55.018002 19.0 57.0336 121.0 59.013 557.0 60.016399 18.0 61.987499 87.0 67.018204 26.0 68.994904 97.0 71.013199 608.0 72.016998 27.0 72.992401 144.0 73.028503 24.0 74.024101 19.0 75.008102 285.0 78.223396 16.0 83.013298 39.0 85.028999 695.0 87.008301 220.0 89.024002 100.0 92.083298 78.0 93.107803 17.0 95.013397 174.0 96.960098 20.0 99.008598 236.0 102.033203 18.0 103.003304 100.0 106.104301 18.0 108.737801 16.0 113.024498 999.0 114.028099 36.0 115.003601 36.0 117.019302 86.0 129.019806 34.0 130.054993 17.0 147.549698 16.0 175.024704 285.0 233.442307 23.0 286.944214 164.0 308.195312 24.0 339.252991 20.0 462.971985 26.0 463.250214 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333183 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 114.0322 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333183 SCANS=11644 59.012402 999.0 71.008797 37.0 71.012398 650.0 72.991302 38.0 73.027901 71.0 75.007202 50.0 78.957397 106.0 85.028198 173.0 87.007401 189.0 89.0177 63.0 89.023003 850.0 96.958801 168.0 96.968102 157.0 97.028 44.0 99.007301 81.0 99.043701 106.0 101.023003 492.0 109.028 86.0 113.0233 278.0 115.039101 41.0 119.0336 189.0 123.043602 159.0 125.023102 71.0 126.903801 38.0 131.033401 48.0 143.033798 226.0 143.0448 141.0 144.980698 36.0 151.039093 40.0 163.039093 52.0 167.020203 48.0 172.975693 46.0 173.059799 118.0 175.076202 45.0 177.032196 76.0 190.986603 74.0 191.032898 33.0 191.070999 66.0 195.029602 79.0 201.0569 35.0 216.906006 125.0 219.028595 37.0 219.066299 129.0 232.997604 67.0 235.013794 107.0 244.911697 58.0 263.015015 67.0 263.058807 116.0 263.082092 50.0 263.113007 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333184 PEPMASS=266.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 48.0044 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:4364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333184 SCANS=11645 56.540001 11.0 60.0172 10.0 61.994099 12.0 70.029404 60.0 78.414703 13.0 82.029602 38.0 91.055298 22.0 92.734596 11.0 94.046799 12.0 94.057198 11.0 94.060303 15.0 99.6147 12.0 105.169403 15.0 107.463501 16.0 107.480797 13.0 118.033997 12.0 118.067001 26.0 121.341301 13.0 121.448196 11.0 123.987 12.0 144.602005 14.0 147.045898 78.0 148.044296 79.0 164.072403 334.0 171.522003 11.0 174.093094 170.0 176.429001 26.0 176.436707 26.0 176.445694 20.0 176.455902 16.0 176.464493 12.0 179.8479 14.0 184.380707 14.0 203.602997 12.0 216.022598 13.0 218.065704 19.0 218.083099 999.0 219.846298 153.0 222.113403 22.0 226.9991 11.0 248.091599 13.0 266.086792 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333185 PEPMASS=336.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 187.0483 Da; putative annotation: N/A; putative formula: C7H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C8:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333185 SCANS=11646 54.8311 51.0 56.611198 54.0 57.5886 51.0 59.0131 277.0 59.606602 50.0 59.673 51.0 60.007 55.0 62.648899 55.0 65.797096 51.0 71.013397 549.0 81.034401 67.0 85.029602 100.0 89.0242 999.0 101.0243 195.0 108.926201 74.0 113.0243 151.0 118.296303 62.0 125.024696 442.0 131.035202 221.0 149.045502 131.0 293.088287 123.0 297.12851 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333186 PEPMASS=818.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_3:scan:6005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333186 SCANS=11647 202.078796 18.0 259.243286 50.0 269.24881 35.0 281.24881 74.0 303.233307 999.0 304.236511 11.0 446.304291 45.0 464.314911 148.0 750.543518 422.0 751.548218 13.0 758.569885 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333187 PEPMASS=545.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 199.0482 Da; putative annotation: N/A; putative formula: C8H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:3_test:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333187 SCANS=11648 78.959503 999.0 96.970497 101.0 133.015793 27.0 150.041595 89.0 176.9944 15.0 195.005005 44.0 346.056091 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333188 PEPMASS=497.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 276.0302 Da; putative annotation: N/A; putative formula: C2H8N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:7482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333188 SCANS=11649 51.552601 35.0 55.321499 34.0 66.643303 36.0 69.034203 278.0 71.049797 445.0 84.631599 39.0 85.718803 38.0 85.9646 40.0 96.789398 36.0 99.388702 42.0 117.472801 36.0 121.029503 322.0 134.037292 86.0 147.009003 68.0 149.097305 142.0 151.571701 43.0 155.985901 999.0 177.092102 156.0 199.975494 63.0 221.081802 682.0 265.104004 37.0 275.022797 125.0 433.794312 39.0 439.698914 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333189 PEPMASS=303.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 128.0618 Da; putative annotation: N/A; putative formula: C4H9N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333189 SCANS=11650 52.688301 40.0 57.0448 51.0 59.806499 53.0 62.159401 40.0 66.406502 41.0 69.497902 46.0 72.285004 48.0 75.6576 48.0 76.344597 40.0 77.361099 48.0 79.177101 48.0 88.986702 50.0 91.391602 47.0 94.426003 43.0 102.216904 47.0 113.399101 42.0 117.048203 333.0 127.050102 52.0 131.063995 437.0 140.340302 55.0 161.038193 55.0 175.053802 999.0 190.019501 47.0 199.587402 57.0 217.270798 109.0 217.281097 57.0 243.082703 98.0 244.420303 49.0 259.122498 184.0 262.086487 81.0 303.112488 174.0 303.502686 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333190 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 106.0264 Da; putative annotation: N/A; putative formula: C3H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333190 SCANS=11651 59.013199 94.0 71.013397 64.0 73.029099 12.0 75.008301 52.0 85.029198 32.0 87.008499 15.0 89.0242 119.0 99.008598 15.0 101.0243 115.0 105.019302 67.0 113.024498 49.0 117.019402 12.0 119.035004 59.0 125.0009 22.0 143.035004 11.0 161.045502 41.0 179.056107 14.0 185.021896 22.0 191.056107 999.0 192.059494 91.0 237.061295 14.0 253.092804 234.0 297.082489 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333191 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylquinolin-4-ol (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:2:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333191 SCANS=11652 117.033798 34.0 118.029297 15.0 143.049606 27.0 158.060501 999.0 160.076401 28.0 161.060104 47.0 170.060699 223.0 188.071304 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333192 PEPMASS=649.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 488.3493 Da; putative annotation: N/A; putative formula: C24H49N4O4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333192 SCANS=11653 55.017399 79.0 57.033001 40.0 57.5378 18.0 58.004799 26.0 59.012501 403.0 62.621101 17.0 71.012398 862.0 72.991501 58.0 73.028099 315.0 80.751701 18.0 83.012497 198.0 85.028 451.0 85.999397 31.0 87.007103 54.0 89.023003 208.0 91.798698 138.0 92.232498 18.0 95.012199 74.0 99.007202 136.0 101.023003 999.0 102.005402 19.0 102.0364 23.0 102.810097 20.0 110.973999 57.0 113.0158 34.0 113.023102 435.0 116.927399 30.0 119.033302 45.0 124.415802 20.0 125.023003 40.0 126.903503 37.0 129.017899 47.0 135.0439 229.0 136.047195 30.0 143.0336 31.0 159.029007 102.0 161.023407 112.0 161.044296 254.0 179.034103 70.0 197.045197 23.0 230.019394 25.0 325.477386 20.0 366.023712 21.0 408.035889 20.0 408.229187 23.0 408.839691 19.0 443.352814 29.0 487.346985 28.0 605.405884 40.0 649.374084 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333193 PEPMASS=336.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333193 SCANS=11654 55.017601 42.0 57.033199 36.0 58.004501 12.0 59.009499 11.0 59.012501 371.0 71.008499 11.0 71.012497 241.0 72.991699 20.0 73.028099 209.0 83.012398 129.0 85.028099 278.0 85.999397 12.0 87.007202 24.0 89.023102 50.0 91.797401 11.0 95.012199 17.0 96.991501 12.0 99.007401 73.0 101.023003 999.0 113.023102 162.0 116.049202 496.0 143.033997 13.0 144.0448 31.0 160.039307 614.0 161.023605 38.0 161.044296 31.0 193.070801 574.0 244.060196 15.0 304.082703 26.0 336.108612 742.0 336.139587 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333194 PEPMASS=311.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM823251 Monoethyl phthalate|2-ethoxycarbonylbenzoic acid (delta mass: 118.028 Da; putative annotation: N/A; putative formula: C5H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333194 SCANS=11655 55.019199 23.0 59.013901 11.0 71.014099 17.0 73.0298 79.0 87.009102 243.0 89.024696 49.0 99.009003 23.0 117.019897 456.0 117.034798 29.0 119.050797 122.0 131.035599 13.0 134.037903 396.0 135.031006 19.0 135.045898 73.0 147.030594 20.0 149.046494 520.0 149.061401 95.0 161.024994 13.0 163.040802 320.0 165.041 60.0 175.040298 19.0 178.028107 44.0 179.035904 102.0 193.051498 999.0 311.077087 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333195 PEPMASS=350.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 171.1274 Da; putative annotation: N/A; putative formula: C9H17NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333195 SCANS=11656 59.014099 762.0 71.014198 343.0 85.0299 55.0 89.024803 473.0 101.025002 441.0 113.024597 214.0 114.093002 83.0 119.0355 211.0 169.088699 47.0 170.119003 82.0 171.017807 44.0 188.130096 999.0 217.968506 77.0 257.98291 42.0 286.898987 50.0 350.186615 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333196 PEPMASS=519.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333196 SCANS=11657 59.0103 23.0 59.013199 331.0 59.702702 11.0 71.013298 35.0 73.029404 12.0 79.9571 19.0 85.029503 13.0 87.415901 12.0 91.220703 12.0 94.943901 11.0 94.980698 506.0 95.050003 30.0 101.024101 12.0 107.050201 17.0 109.029503 173.0 109.065697 102.0 113.0243 13.0 119.050301 86.0 121.029503 188.0 122.0373 18.0 123.045303 15.0 131.858994 13.0 132.021805 73.0 133.029602 21.0 134.037399 184.0 134.879395 11.0 135.045197 166.0 137.025604 14.0 137.060806 583.0 149.060806 16.0 157.954193 15.0 160.016602 683.0 161.024796 52.0 175.039993 655.0 178.026703 14.0 181.050598 999.0 185.426697 12.0 193.050293 62.0 248.5345 12.0 298.782715 13.0 337.092804 674.0 343.103912 358.0 354.124695 12.0 464.80249 14.0 519.151001 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333197 PEPMASS=805.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 630.381 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-23,28-Dihydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333197 SCANS=11658 59.013802 229.0 65.530899 92.0 71.013802 414.0 72.993103 275.0 75.008904 259.0 85.029701 450.0 87.008797 123.0 89.024597 117.0 90.981102 104.0 95.014099 146.0 99.008904 162.0 103.0037 117.0 106.271698 103.0 113.024498 999.0 114.086502 96.0 135.330704 103.0 175.024902 227.0 193.035904 523.0 198.169693 111.0 217.254196 207.0 217.266495 221.0 239.762695 106.0 283.7724 102.0 351.057098 648.0 418.878387 104.0 422.030487 104.0 558.658386 100.0 760.327393 115.0 776.640625 106.0 805.407471 671.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333198 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 130.0639 Da; putative annotation: N/A; putative formula: C7H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_11_st2a_Amb_0h_5ul_ddms2:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333198 SCANS=11659 53.734501 85.0 56.979401 181.0 57.0336 92.0 59.012798 999.0 59.013699 89.0 61.9874 180.0 64.133202 98.0 71.012901 903.0 71.014 92.0 72.811897 118.0 73.028603 285.0 74.989998 219.0 77.8209 101.0 78.241402 105.0 83.013 146.0 83.801399 100.0 85.028702 285.0 88.356903 100.0 89.023499 294.0 89.240097 97.0 92.059799 114.0 97.1334 86.0 99.183998 98.0 101.023499 654.0 103.0215 974.0 107.892601 88.0 108.715202 90.0 113.023598 469.0 113.057297 110.0 115.171097 109.0 116.403801 94.0 119.033997 113.0 123.414001 99.0 129.000702 285.0 130.452606 96.0 147.080902 110.0 161.044907 393.0 178.977493 137.0 206.319901 99.0 208.477203 114.0 218.521301 157.0 234.587997 98.0 277.849487 102.0 296.595612 124.0 309.064789 481.0 309.119202 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333199 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 129.0425 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:3894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333199 SCANS=11660 102.987503 22.0 118.964996 18.0 130.982407 41.0 131.036407 24.0 132.044296 227.0 146.960098 56.0 148.039307 24.0 158.023697 50.0 158.977493 36.0 160.039307 999.0 174.9552 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333200 PEPMASS=1445.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isosilybin B (delta mass: 964.2319 Da; putative annotation: N/A; putative formula: C37H52N6O16S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_BE4_01_3270:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333200 SCANS=11661 125.023804 127.0 151.002106 33.0 152.011093 70.0 161.061401 10.0 165.018799 11.0 178.9991 87.0 179.071594 20.0 180.007507 19.0 181.0103 14.0 255.0298 14.0 257.045105 31.0 258.053711 11.0 273.040802 34.0 274.045013 12.0 283.023193 22.0 284.036102 15.0 301.03479 201.0 302.041107 23.0 435.10791 20.0 451.105499 15.0 453.119202 69.0 454.116089 12.0 463.105499 38.0 481.114807 999.0 482.115814 185.0 483.118713 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333201 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 42.9955 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333201 SCANS=11662 65.003197 16.0 65.039597 122.0 66.0065 20.0 66.042999 325.0 66.0466 11.0 67.015404 11.0 67.018898 181.0 68.022202 216.0 91.0196 36.0 92.022903 221.0 109.030701 171.0 110.034103 999.0 136.013107 351.0 136.023895 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333202 PEPMASS=304.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 136.0623 Da; putative annotation: N/A; putative formula: C3H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333202 SCANS=11663 59.013401 37.0 61.988602 54.0 68.996201 66.0 77.038803 20.0 91.055099 16.0 96.008301 45.0 98.025101 11.0 99.053703 11.0 107.039497 33.0 108.045898 83.0 111.019096 12.0 112.986099 46.0 113.038101 18.0 120.046097 19.0 121.052902 123.0 122.061302 317.0 124.040901 35.0 125.0364 19.0 131.049698 13.0 135.031494 113.0 136.038406 20.0 137.036102 30.0 138.055893 302.0 147.057907 14.0 148.042297 21.0 150.055801 999.0 153.0681 74.0 166.050095 199.0 168.040604 22.0 168.066696 600.0 172.036697 22.0 178.056595 65.0 181.049103 31.0 182.092194 31.0 183.061401 54.0 184.055801 16.0 185.044205 23.0 196.072296 108.0 201.071899 73.0 226.065201 39.0 227.050293 26.0 244.075699 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333203 PEPMASS=979.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 638.8411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333203 SCANS=11664 71.012497 58.0 78.484703 30.0 78.957703 228.0 89.023102 299.0 90.0261 38.0 92.095901 39.0 101.023102 208.0 113.022903 58.0 116.9711 37.0 119.033699 131.0 141.015396 357.0 143.034195 50.0 152.994507 334.0 163.658493 31.0 179.055695 292.0 191.874298 30.0 196.1129 31.0 216.083603 29.0 255.2341 138.0 279.232513 56.0 281.248505 419.0 282.253113 57.0 283.242889 44.0 283.263306 385.0 284.267487 69.0 303.232697 392.0 304.236694 115.0 327.231995 245.0 328.237 121.0 331.264313 40.0 341.108887 999.0 342.111786 166.0 343.113312 30.0 380.845001 35.0 417.240906 120.0 419.256805 406.0 420.260406 134.0 437.266693 176.0 438.270111 47.0 439.224609 38.0 463.224487 34.0 549.357117 39.0 550.359985 66.0 723.494019 33.0 747.499512 208.0 748.49823 187.0 749.509277 35.0 795.57428 35.0 834.526672 53.0 925.990784 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333204 PEPMASS=545.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 372.178 Da; putative annotation: N/A; putative formula: C18H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:10643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333204 SCANS=11665 59.0131 66.0 66.618103 31.0 70.292503 33.0 72.975601 32.0 73.0289 122.0 83.049698 70.0 93.034302 328.0 99.008499 49.0 99.0448 34.0 109.029198 36.0 111.045097 298.0 112.985603 68.0 114.004799 36.0 125.023903 34.0 137.024399 87.0 151.003098 43.0 151.049103 32.0 153.7052 33.0 155.035004 160.0 165.128403 302.0 166.1315 47.0 169.013901 62.0 173.045303 999.0 174.048599 99.0 183.138901 462.0 184.142105 73.0 204.841095 37.0 207.138596 51.0 221.154694 68.0 227.128693 573.0 228.132401 114.0 232.251999 32.0 249.149597 44.0 251.128799 159.0 255.030594 42.0 265.144409 86.0 269.138794 36.0 271.024994 125.0 275.129211 72.0 279.838715 36.0 293.139496 388.0 294.141907 68.0 300.027313 508.0 300.999298 54.0 301.03479 190.0 320.490387 35.0 371.170685 97.0 385.045593 42.0 390.526001 47.0 539.625671 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333205 PEPMASS=347.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 186.1054 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D12:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333205 SCANS=11666 59.0131 38.0 71.013397 210.0 73.029099 89.0 81.665199 10.0 83.013496 11.0 85.029198 78.0 89.024101 22.0 90.2714 12.0 95.013603 13.0 97.029297 11.0 99.0084 31.0 101.0243 155.0 113.024597 116.0 125.0243 16.0 143.035095 20.0 152.975601 10.0 159.0298 32.0 161.0457 254.0 165.091995 999.0 167.918594 12.0 301.16571 18.0 327.145813 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333206 PEPMASS=693.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 514.2567 Da; putative annotation: N/A; putative formula: C29H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333206 SCANS=11667 50.700802 82.0 54.9114 84.0 57.795898 88.0 59.012901 475.0 60.0793 82.0 62.0494 79.0 62.1703 79.0 71.012703 425.0 73.028198 114.0 87.007698 82.0 89.023399 594.0 97.0289 146.0 99.007698 107.0 101.023399 731.0 104.601303 85.0 110.7966 77.0 113.023598 549.0 119.033997 342.0 125.024002 124.0 128.034302 999.0 143.034195 258.0 161.044907 604.0 179.055298 454.0 207.087708 310.0 221.067307 161.0 239.067093 516.0 306.19809 176.0 338.172302 96.0 369.139893 368.0 531.192871 257.0 693.316223 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333207 PEPMASS=727.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 382.1157 Da; putative annotation: N/A; putative formula: C12H22N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333207 SCANS=11668 52.1455 37.0 52.230999 31.0 53.206001 30.0 55.441502 28.0 56.9268 28.0 57.033798 49.0 62.399899 38.0 63.4814 32.0 71.223503 35.0 72.142998 42.0 74.6586 34.0 75.685204 33.0 87.432999 34.0 91.9133 74.0 121.029404 135.0 127.372597 38.0 135.873398 41.0 145.871201 42.0 146.263199 36.0 165.055496 679.0 178.4599 39.0 179.071304 247.0 189.779099 36.0 322.033112 58.0 334.404205 43.0 343.015198 44.0 345.133789 999.0 346.137207 144.0 353.179688 41.0 383.083008 45.0 461.84201 49.0 494.854401 40.0 507.227295 44.0 560.770874 44.0 591.775696 43.0 641.613708 42.0 648.184387 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333208 PEPMASS=596.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 312.0068 Da; putative annotation: N/A; putative formula: C20H8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333208 SCANS=11669 59.013401 12.0 63.9618 19.0 64.969704 58.0 71.013199 23.0 72.9925 21.0 73.028801 13.0 85.029099 87.0 95.013603 10.0 97.523697 11.0 108.888702 10.0 112.151802 10.0 113.024597 409.0 113.032303 17.0 131.035095 42.0 141.001907 253.0 164.074799 14.0 175.024994 235.0 176.028702 11.0 198.059601 256.0 212.589996 10.0 240.107498 45.0 265.102814 11.0 284.096313 999.0 285.099915 64.0 298.112 105.0 352.083588 85.0 419.094208 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333209 PEPMASS=271.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP016512 Ala-Phe|(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate (delta mass: 35.9812 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333209 SCANS=11670 70.028999 20.0 70.029198 39.0 70.029503 56.0 70.0298 51.0 70.030098 31.0 72.008797 24.0 72.009102 25.0 80.916603 16.0 80.916901 20.0 87.054901 48.0 87.055298 183.0 87.055702 490.0 87.056099 821.0 87.056396 999.0 87.056801 737.0 87.057198 416.0 87.057602 133.0 87.057999 38.0 88.0392 34.0 88.039597 111.0 88.040001 206.0 88.040398 292.0 88.040703 255.0 88.0411 155.0 88.041496 63.0 88.041901 17.0 99.055496 16.0 99.056 30.0 99.056396 41.0 99.0569 33.0 99.057404 19.0 147.043304 24.0 147.044098 48.0 147.044907 73.0 147.045807 74.0 147.0466 48.0 147.047501 24.0 164.070404 19.0 164.071396 29.0 164.072403 27.0 164.073395 16.0 235.102402 22.0 235.104202 88.0 235.105896 228.0 235.107605 379.0 235.109299 449.0 235.110992 324.0 235.112701 180.0 235.114395 57.0 235.116104 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333210 PEPMASS=255.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 130.0153 Da; putative annotation: N/A; putative formula: CH3N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:3707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333210 SCANS=11671 59.013599 153.0 66.034798 12.0 68.444 11.0 69.034401 25.0 71.013802 54.0 71.598602 11.0 81.0345 25.0 91.039597 12.0 94.029701 85.0 95.013397 15.0 95.032997 64.0 96.009399 14.0 97.029198 29.0 109.029099 22.0 109.065903 17.0 111.045303 16.0 115.039902 79.0 117.0159 12.0 119.050102 27.0 119.386398 12.0 121.029602 13.0 121.065804 32.0 123.045303 40.0 124.0308 12.0 124.040298 821.0 124.0495 28.0 125.0438 999.0 137.080307 12.0 139.039993 75.0 139.076797 12.0 149.060699 223.0 153.055801 11.0 163.039597 78.0 166.518097 11.0 167.071106 59.0 181.050095 99.0 193.050995 28.0 193.069199 19.0 193.086105 16.0 196.060898 15.0 210.077393 17.0 211.061295 170.0 211.080902 178.0 224.952606 13.0 225.039703 67.0 237.059601 38.0 255.048599 379.0 255.071899 152.0 255.091293 25.0 255.233795 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333211 PEPMASS=384.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 295.0722 Da; putative annotation: N/A; putative formula: C12H14N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333211 SCANS=11672 50.091702 59.0 50.2621 58.0 58.0061 64.0 59.014 499.0 60.0172 56.0 60.055199 50.0 65.796898 56.0 71.013901 507.0 72.009201 73.0 72.017197 82.0 72.9935 95.0 74.024902 172.0 75.028503 62.0 85.0298 59.0 89.024696 490.0 90.027702 86.0 94.957497 57.0 101.024696 198.0 108.1091 55.0 113.024597 115.0 114.028801 74.0 114.578201 52.0 116.050598 480.0 116.914101 57.0 117.054199 422.0 119.035004 119.0 142.066696 106.0 143.036301 62.0 143.070007 154.0 186.188904 57.0 203.070206 490.0 204.070404 999.0 216.266693 113.0 304.819489 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333212 PEPMASS=1521.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 761.4992 Da; putative annotation: N/A; putative formula: C46H63N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333212 SCANS=11673 140.0121 36.0 196.038498 29.0 229.196503 20.0 253.217499 383.0 254.2202 14.0 283.243713 102.0 327.233704 178.0 450.262299 35.0 760.49353 999.0 761.495178 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333213 PEPMASS=613.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 434.3246 Da; putative annotation: N/A; putative formula: C18H43N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:3716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333213 SCANS=11674 55.0182 109.0 59.0131 999.0 66.929703 79.0 68.0093 87.0 71.013298 558.0 73.0289 200.0 76.799202 93.0 78.368202 203.0 78.372803 225.0 79.581299 97.0 85.029099 252.0 89.024101 350.0 91.039803 821.0 91.919502 95.0 101.0243 899.0 108.5205 89.0 113.024498 343.0 161.045593 395.0 166.991302 90.0 177.9944 107.0 287.968597 108.0 303.963287 103.0 313.451508 177.0 313.490295 606.0 340.046509 94.0 371.813995 96.0 405.322388 126.0 567.374023 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333214 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 146.0583 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:pool_neg:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333214 SCANS=11675 50.5569 26.0 54.310902 20.0 54.564301 20.0 60.239601 22.0 60.402699 22.0 61.2402 22.0 66.097099 26.0 68.995003 87.0 74.375603 23.0 78.274101 28.0 78.278603 106.0 79.298203 23.0 82.875603 24.0 87.008202 55.0 90.933296 29.0 102.948799 89.0 106.906303 29.0 112.985298 138.0 116.071899 29.0 123.008797 221.0 125.566803 25.0 130.087601 65.0 136.9888 27.0 137.024307 52.0 138.032394 325.0 146.938599 47.0 153.055695 199.0 166.998398 78.0 182.022003 267.0 197.045502 999.0 224.103897 26.0 280.204712 25.0 313.089905 104.0 313.130615 81.0 315.101715 37.0 326.174988 32.0 343.102112 90.0 343.199005 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333215 PEPMASS=242.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 80.1218 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333215 SCANS=11676 79.956001 57.0 134.021103 24.0 160.039398 16.0 162.054703 999.0 242.011002 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333216 PEPMASS=327.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 2.0881 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No5_EtOH_66_1_749_sub:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333216 SCANS=11677 46.5947 15.0 80.968399 19.0 90.241898 20.0 119.052902 28.0 121.033203 21.0 123.294502 17.0 138.445099 17.0 139.027298 16.0 153.026901 50.0 158.977203 17.0 159.4646 25.0 161.886993 39.0 163.869507 18.0 168.065506 24.0 177.136002 23.0 182.8461 24.0 183.017197 737.0 183.083603 53.0 183.119293 17.0 184.026993 80.0 184.068893 32.0 184.092804 24.0 185.023804 17.0 186.021393 25.0 187.943298 16.0 197.042603 49.0 202.037994 19.0 211.047897 19.0 216.018402 34.0 216.063797 32.0 225.066299 25.0 226.039398 32.0 238.589798 19.0 256.048004 19.0 268.433105 44.0 273.675903 17.0 304.935699 22.0 305.32019 19.0 309.183014 19.0 312.989685 29.0 325.118713 24.0 325.194702 999.0 325.271606 134.0 325.405396 20.0 325.509491 16.0 326.195007 378.0 326.237305 31.0 326.276215 66.0 326.329315 21.0 327.194885 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333217 PEPMASS=492.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOATE"" (delta mass: 339.1031 Da; putative annotation: N/A; putative formula: C12H26N3PS3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333217 SCANS=11678 59.013199 102.0 68.997704 38.0 71.013298 94.0 72.016701 21.0 72.953003 24.0 73.029198 31.0 80.916298 21.0 85.029297 40.0 93.034401 83.0 94.037804 25.0 97.029297 33.0 101.024399 60.0 103.040001 22.0 108.021698 215.0 109.029602 999.0 110.032799 332.0 121.029503 277.0 122.032303 165.0 122.364502 23.0 123.008301 25.0 123.045097 554.0 124.048401 324.0 125.0243 58.0 134.037201 147.0 135.040695 53.0 151.039993 40.0 152.011703 153.0 153.019501 757.0 154.022598 290.0 163.061096 51.0 164.064697 31.0 193.050003 32.0 194.054306 30.0 208.0065 22.0 243.388397 20.0 267.868988 23.0 297.060486 48.0 298.064911 100.0 307.104889 50.0 308.10791 100.0 315.072205 688.0 316.075195 833.0 336.839111 24.0 492.123505 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333218 PEPMASS=588.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 368.3461 Da; putative annotation: N/A; putative formula: C24H48S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333218 SCANS=11679 55.0191 46.0 58.029999 47.0 59.014 635.0 61.988499 19.0 71.014 106.0 82.030197 21.0 83.014099 80.0 84.045799 11.0 86.024803 11.0 89.024597 211.0 100.040703 999.0 101.024696 403.0 112.040703 268.0 119.035301 687.0 128.035706 96.0 142.051407 119.0 154.051407 20.0 160.062195 56.0 202.072693 266.0 220.083298 49.0 588.300171 11.0 588.427612 211.0 588.483826 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333219 PEPMASS=383.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 190.1003 Da; putative annotation: N/A; putative formula: C5H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC72:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333219 SCANS=11680 56.5243 78.0 57.575298 85.0 59.012299 531.0 59.139801 79.0 61.217899 83.0 71.012398 150.0 72.991402 892.0 73.183098 100.0 82.003899 102.0 85.027802 238.0 89.022903 171.0 91.903198 178.0 92.926399 179.0 101.022903 186.0 103.002098 195.0 113.023003 905.0 118.370499 104.0 139.496506 111.0 150.046494 96.0 160.8414 371.0 170.838898 112.0 193.034897 999.0 263.998596 192.0 264.830597 352.0 265.001404 197.0 265.997192 232.0 340.036102 120.0 383.136292 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333220 PEPMASS=376.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 173.9611 Da; putative annotation: N/A; putative formula: C5H2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333220 SCANS=11681 127.051804 45.0 140.084305 98.0 158.088699 35.0 184.071594 132.0 185.063202 29.0 201.089798 66.0 201.456299 30.0 202.083893 999.0 202.931198 18.0 243.8349 33.0 261.846313 27.0 279.856689 42.0 357.858307 12.0 376.161011 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333221 PEPMASS=650.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- (delta mass: 262.1279 Da; putative annotation: N/A; putative formula: C9H18N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P2:scan:17883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333221 SCANS=11682 216.758896 377.0 255.024002 224.0 388.180389 897.0 537.253784 999.0 547.013794 805.0 578.299011 989.0 579.289124 642.0 632.190186 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333222 PEPMASS=331.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 156.0322 Da; putative annotation: N/A; putative formula: C9H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:8540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333222 SCANS=11683 57.0331 50.0 59.012402 380.0 68.248199 28.0 71.012199 146.0 73.027901 106.0 75.007103 143.0 78.479103 28.0 85.028 463.0 87.007202 85.0 89.022598 110.0 95.012199 162.0 99.007202 192.0 100.901199 55.0 103.001801 66.0 106.998596 34.0 113.022598 999.0 115.001404 49.0 117.017502 100.0 124.005402 161.0 129.017593 79.0 137.022293 38.0 146.9104 33.0 152.993607 72.0 155.024994 638.0 157.013 36.0 175.0233 198.0 207.431503 35.0 227.142395 129.0 249.109802 48.0 273.166199 36.0 290.447693 31.0 313.179291 184.0 330.759888 156.0 331.056396 196.0 331.105408 43.0 331.184998 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333223 PEPMASS=445.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 104.0474 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333223 SCANS=11684 57.033001 26.0 59.012402 80.0 71.012398 101.0 73.028099 96.0 75.007401 54.0 78.957397 14.0 83.012299 28.0 85.028099 13.0 87.0075 11.0 89.023003 156.0 95.012299 11.0 96.958702 21.0 96.968002 19.0 97.028198 45.0 101.016403 15.0 101.023003 206.0 102.955299 27.0 103.002197 80.0 103.038696 999.0 113.023201 55.0 115.0383 11.0 119.033699 59.0 126.903801 33.0 129.018097 10.0 143.033707 46.0 161.044495 196.0 161.057999 14.0 179.055206 93.0 221.066299 142.0 263.078186 15.0 281.088196 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333224 PEPMASS=949.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 486.0809 Da; putative annotation: N/A; putative formula: C24H22O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:8791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333224 SCANS=11685 52.935101 56.0 54.153999 64.0 58.0905 60.0 58.943199 66.0 61.5896 61.0 61.840199 64.0 64.530998 71.0 67.559898 84.0 71.013298 67.0 75.954903 59.0 78.744003 69.0 88.5858 76.0 96.944504 68.0 98.904602 73.0 111.073898 75.0 114.016403 71.0 151.003693 201.0 152.877502 77.0 169.014404 79.0 178.998093 114.0 207.212708 78.0 211.8396 76.0 214.194702 82.0 215.132401 79.0 247.746506 82.0 257.828094 70.0 293.047211 109.0 300.027588 999.0 300.998688 158.0 301.034912 688.0 302.038208 128.0 322.424988 75.0 323.088898 89.0 324.584991 88.0 325.957214 74.0 327.123505 106.0 348.438904 83.0 384.247894 80.0 403.689911 79.0 448.842407 70.0 463.088898 461.0 464.091492 136.0 468.355408 82.0 575.397095 91.0 601.034729 84.0 710.697876 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333225 PEPMASS=955.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 478.1844 Da; putative annotation: N/A; putative formula: C27H31N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:8279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333225 SCANS=11686 53.368301 116.0 55.7076 145.0 62.4884 135.0 76.062798 140.0 79.190002 156.0 84.432999 132.0 91.912804 190.0 91.915802 131.0 93.000099 138.0 106.093697 144.0 110.716499 158.0 121.029503 236.0 125.0243 216.0 194.296402 146.0 205.087006 478.0 234.871902 165.0 247.024094 191.0 264.190613 152.0 281.097809 180.0 300.111389 165.0 327.123596 999.0 328.127502 242.0 338.276215 170.0 341.672089 163.0 464.781097 220.0 477.17569 381.0 541.877808 204.0 584.619202 178.0 599.468323 169.0 745.088684 182.0 747.100098 209.0 775.720215 200.0 897.25293 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333226 PEPMASS=1051.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17E)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methyl-, (2E)- (delta mass: 526.2873 Da; putative annotation: N/A; putative formula: C31H46N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_RG10_01_8298:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333226 SCANS=11687 113.0588 24.0 121.064499 121.0 125.060204 16.0 135.042999 16.0 137.060104 21.0 139.112198 31.0 151.073502 33.0 153.089996 17.0 161.094498 30.0 169.085205 22.0 187.147095 31.0 203.070099 200.0 203.105804 18.0 205.086197 17.0 215.108398 16.0 219.101303 40.0 221.117905 54.0 233.117706 19.0 247.170502 27.0 309.181213 17.0 311.203094 36.0 323.162903 47.0 327.203705 19.0 335.196503 19.0 338.188995 26.0 341.175293 45.0 353.21109 27.0 391.22879 330.0 392.223297 25.0 399.217285 24.0 403.261292 77.0 406.250397 178.0 407.253387 19.0 409.237396 120.0 421.275787 451.0 422.27829 60.0 435.217804 52.0 450.238312 44.0 451.248413 49.0 453.265411 25.0 463.282013 32.0 465.264801 923.0 466.268585 122.0 467.283112 20.0 481.295685 295.0 482.297913 42.0 483.275299 251.0 484.28009 36.0 525.286011 999.0 526.289917 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333227 PEPMASS=253.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 143.0474 Da; putative annotation: N/A; putative formula: C8H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_17-02:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333227 SCANS=11688 59.013199 113.0 66.034302 498.0 72.9925 86.0 73.028999 84.0 85.028801 82.0 87.008499 84.0 91.9123 86.0 96.959801 81.0 109.040497 119.0 110.024597 999.0 116.071404 107.0 119.049896 71.0 122.061302 84.0 123.045097 123.0 123.081398 83.0 124.040398 192.0 124.980598 77.0 135.045395 92.0 136.0401 75.0 137.060699 220.0 138.056107 208.0 138.068405 83.0 138.991104 179.0 142.087296 209.0 153.030396 102.0 153.066895 138.0 153.091797 88.0 160.909103 72.0 163.076706 90.0 165.055496 74.0 165.091599 152.0 166.032898 94.0 167.071594 145.0 167.108093 75.0 179.071503 74.0 181.050705 387.0 185.082199 76.0 186.938995 89.0 187.007202 308.0 191.071106 145.0 193.087097 90.0 209.082001 183.0 210.059799 259.0 210.076996 648.0 210.115204 75.0 211.097595 93.0 252.087997 74.0 253.071304 239.0 253.108307 157.0 253.1203 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333228 PEPMASS=381.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 208.0578 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333228 SCANS=11689 52.895401 96.0 55.377998 96.0 57.271301 118.0 59.013 113.0 62.648499 106.0 73.029198 132.0 77.572701 108.0 81.758301 132.0 82.995796 115.0 85.250999 135.0 93.034401 224.0 95.0672 131.0 95.557602 142.0 96.8936 115.0 99.0084 122.0 102.674103 129.0 108.640297 116.0 111.045097 555.0 135.0448 137.0 137.024597 384.0 155.035095 450.0 171.030106 277.0 173.045303 999.0 191.056107 294.0 197.045303 278.0 215.056503 161.0 219.134995 110.0 295.710205 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333229 PEPMASS=1167.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 826.2643 Da; putative annotation: N/A; putative formula: C42H46N6O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333229 SCANS=11690 59.014301 280.0 71.014099 464.0 73.0299 410.0 75.009201 344.0 83.013901 153.0 85.0298 304.0 87.009201 359.0 89.024902 540.0 95.485001 130.0 97.029999 511.0 101.024696 989.0 101.7976 118.0 113.025101 723.0 119.0355 252.0 120.512001 137.0 125.024696 284.0 129.020203 384.0 131.034897 175.0 143.035706 481.0 151.974106 116.0 161.046402 999.0 179.057495 412.0 221.067307 465.0 263.078888 236.0 287.075195 173.0 323.1008 208.0 383.118805 560.0 485.151703 165.0 545.173523 304.0 707.229004 300.0 803.13147 125.0 809.258423 143.0 869.27832 191.0 1110.538208 145.0 1167.365723 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333230 PEPMASS=635.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 132.0537 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333230 SCANS=11691 89.0224 28.0 113.036903 31.0 114.019302 12.0 130.645294 27.0 131.046402 445.0 161.048798 63.0 179.055099 82.0 341.109711 86.0 383.112091 57.0 501.584503 39.0 503.163086 860.0 635.214172 999.0 635.239624 103.0 635.28363 44.0 635.308289 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333231 PEPMASS=1257.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 650.3666 Da; putative annotation: N/A; putative formula: C35H54O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333231 SCANS=11692 114.288002 15.0 125.757896 15.0 127.601997 15.0 129.449005 13.0 173.5327 166.0 173.552002 154.0 255.029907 37.0 264.531097 17.0 283.024292 102.0 284.032593 88.0 298.048096 289.0 299.055695 701.0 300.059906 28.0 338.72641 20.0 607.167175 999.0 608.171021 141.0 863.86377 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333232 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 522.1356 Da; putative annotation: N/A; putative formula: C21H26N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC6:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333232 SCANS=11693 69.523598 131.0 71.012299 887.0 77.742897 107.0 79.032898 120.0 89.022797 784.0 91.902397 565.0 91.9086 401.0 101.022697 559.0 113.022697 200.0 119.033699 214.0 119.844803 129.0 143.436493 124.0 161.044601 190.0 221.065903 685.0 222.860992 141.0 249.061096 779.0 263.078308 169.0 289.240112 129.0 306.687012 143.0 323.098694 999.0 341.10791 222.0 383.119812 307.0 429.346313 169.0 459.776794 143.0 503.163208 186.0 536.398376 147.0 640.930786 164.0 863.243713 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333233 PEPMASS=324.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Pro (delta mass: 97.0531 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333233 SCANS=11694 82.065102 17.0 114.055099 999.0 116.070801 26.0 125.0709 30.0 130.085999 13.0 150.0914 19.0 152.107193 30.0 178.086807 40.0 181.096893 14.0 181.134094 101.0 195.113602 35.0 209.129196 314.0 280.203308 196.0 324.192993 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333234 PEPMASS=279.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Q:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333234 SCANS=11695 55.0182 46.0 57.033901 216.0 59.013199 190.0 71.013199 13.0 83.013397 59.0 85.029099 655.0 86.032402 16.0 87.0084 20.0 95.013496 50.0 100.003502 11.0 106.042198 14.0 113.0243 16.0 121.065804 999.0 122.069199 58.0 126.9048 60.0 157.014404 46.0 221.079895 26.0 278.953796 11.0 279.087494 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333235 PEPMASS=533.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 370.0746 Da; putative annotation: N/A; putative formula: C12H18O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333235 SCANS=11696 59.013599 159.0 63.942402 12.0 71.013702 183.0 73.029404 128.0 75.008698 13.0 81.034401 15.0 83.013702 47.0 85.029602 12.0 87.009102 13.0 88.120201 11.0 89.018799 19.0 89.0243 397.0 92.063599 21.0 95.013901 18.0 97.029404 147.0 99.045097 18.0 101.014603 15.0 101.0243 611.0 103.040001 78.0 105.0187 15.0 107.856903 11.0 113.024399 103.0 115.039902 68.0 118.992203 31.0 119.034897 124.0 125.024399 40.0 127.039597 17.0 128.388397 11.0 130.195297 14.0 131.035095 30.0 143.034897 101.0 145.050201 126.0 161.045395 503.0 161.059006 21.0 162.982498 22.0 163.003296 15.0 163.024902 229.0 163.0383 17.0 163.046204 15.0 163.049606 10.0 163.061005 999.0 179.056198 53.0 205.071503 173.0 228.011703 12.0 265.093903 50.0 295.10321 19.0 307.103485 28.0 325.11441 174.0 367.123688 74.0 409.135315 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333236 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333236 SCANS=11697 108.024902 334.0 121.028999 230.0 122.038002 999.0 123.045898 743.0 134.035599 548.0 135.043594 973.0 151.037994 274.0 160.845703 106.0 162.837906 356.0 179.037796 56.0 197.048798 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333237 PEPMASS=469.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.1832 Da; putative annotation: N/A; putative formula: C14H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:5899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333237 SCANS=11698 57.0336 10.0 59.012798 72.0 71.012802 172.0 73.028397 67.0 78.958 64.0 83.012703 28.0 85.028397 76.0 87.0075 16.0 89.023399 27.0 96.959 10.0 99.007698 35.0 101.0233 253.0 101.027199 14.0 113.0233 126.0 125.023201 19.0 129.017899 18.0 130.248306 10.0 131.033798 12.0 143.033997 26.0 149.044495 13.0 155.714706 11.0 159.029205 44.0 161.044601 247.0 214.770096 12.0 216.377304 15.0 291.181091 999.0 303.497498 19.0 364.847595 11.0 409.648804 14.0 423.2229 548.0 433.431091 10.0 469.179291 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333238 PEPMASS=439.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 259.9976 Da; putative annotation: N/A; putative formula: C5H6N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333238 SCANS=11699 59.012798 506.0 59.060299 43.0 71.012703 486.0 85.028397 110.0 87.007698 120.0 87.281998 46.0 89.0233 999.0 96.959 489.0 98.343201 45.0 101.0233 339.0 109.557098 53.0 113.023201 287.0 115.075302 270.0 119.033897 308.0 125.023399 103.0 127.690102 45.0 129.091095 112.0 131.033905 197.0 138.969406 69.0 141.015793 45.0 143.033905 60.0 149.044601 484.0 151.002594 122.0 152.010696 92.0 153.000595 47.0 161.044601 157.0 176.403107 49.0 177.018402 48.0 178.998199 370.0 179.055206 369.0 191.055206 76.0 197.045105 53.0 216.459396 103.0 226.169205 46.0 231.011505 100.0 231.274704 42.0 233.0448 139.0 241.001999 846.0 261.133514 125.0 279.618896 42.0 285.041199 70.0 303.050201 66.0 303.505798 81.0 341.108093 78.0 361.637207 45.0 374.211914 43.0 389.545898 45.0 393.176697 728.0 439.055603 212.0 439.0867 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333239 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.0479 Da; putative annotation: N/A; putative formula: C8H18N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333239 SCANS=11700 59.012901 44.0 71.012802 173.0 73.028503 69.0 81.893204 11.0 83.012901 14.0 85.028397 60.0 89.0233 45.0 90.6576 12.0 91.504097 11.0 96.8713 14.0 96.959 19.0 99.007599 38.0 101.0233 217.0 113.0233 125.0 125.023499 33.0 127.7089 12.0 143.033798 37.0 159.028793 55.0 161.044601 368.0 216.508194 26.0 269.1026 999.0 281.769806 12.0 284.032104 159.0 285.039886 136.0 303.510101 20.0 401.144897 570.0 418.786102 13.0 435.870514 15.0 447.091614 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333240 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 354.1163 Da; putative annotation: N/A; putative formula: C13H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333240 SCANS=11701 58.576099 48.0 58.6469 54.0 58.864201 56.0 59.0126 390.0 61.171398 54.0 64.1157 50.0 69.988197 55.0 71.012604 465.0 73.028198 137.0 79.270302 56.0 80.640701 57.0 82.447098 52.0 85.028297 205.0 87.0075 112.0 89.023201 833.0 97.028198 72.0 101.023201 497.0 113.023201 775.0 119.033798 173.0 125.023399 102.0 125.541801 59.0 131.033997 188.0 143.033997 79.0 145.049301 77.0 149.044693 131.0 150.655899 57.0 161.0448 248.0 163.060303 260.0 163.982697 53.0 179.055603 155.0 191.055298 82.0 196.246307 71.0 203.584305 64.0 214.471603 952.0 214.485001 999.0 221.066498 106.0 247.567993 60.0 248.167297 52.0 286.43631 52.0 286.530396 66.0 307.105286 77.0 310.170288 55.0 325.113892 114.0 337.113708 64.0 353.789612 54.0 355.123993 74.0 404.772888 60.0 417.400391 61.0 487.167114 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333241 PEPMASS=467.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 44.0991 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run172:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333241 SCANS=11702 71.013802 27.0 83.050201 67.0 93.034599 12.0 101.024399 28.0 109.029602 41.0 111.045197 288.0 113.024498 35.0 121.029602 23.0 123.045197 373.0 137.024506 116.0 145.029495 20.0 155.035095 338.0 159.029999 14.0 161.024506 18.0 161.045593 276.0 177.019302 14.0 202.078796 73.0 273.0979 43.0 285.097992 98.0 317.087891 123.0 423.129486 999.0 423.164215 77.0 423.222992 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333242 PEPMASS=605.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 430.3847 Da; putative annotation: N/A; putative formula: C28H51N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:12747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333242 SCANS=11703 55.923 21.0 57.034401 60.0 59.013599 429.0 71.010498 21.0 71.013702 200.0 73.029404 34.0 75.004898 25.0 75.008598 294.0 85.029404 541.0 87.008698 149.0 89.0243 98.0 95.013802 131.0 99.003502 25.0 99.008698 269.0 103.003601 74.0 110.556 22.0 113.024399 999.0 115.0037 75.0 117.019501 192.0 125.622498 23.0 129.019608 97.0 157.015594 37.0 163.076904 943.0 175.025299 252.0 178.2836 110.0 225.069305 48.0 305.687714 26.0 429.378387 266.0 605.414612 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333243 PEPMASS=421.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.0486 Da; putative annotation: N/A; putative formula: C18H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333243 SCANS=11704 55.017502 32.0 57.0331 24.0 59.012402 276.0 69.033096 15.0 71.012398 999.0 72.991699 19.0 73.028 462.0 75.007301 29.0 81.033302 15.0 83.012398 104.0 85.028099 377.0 87.007301 44.0 89.023003 348.0 93.033203 15.0 95.012398 72.0 97.028099 66.0 99.007401 247.0 101.023003 844.0 111.0075 16.0 113.023102 530.0 115.038696 41.0 119.033699 18.0 125.023102 130.0 127.111397 16.0 129.017899 27.0 131.033707 67.0 143.033798 62.0 149.044403 39.0 159.028793 127.0 161.044403 605.0 165.018204 36.0 191.055496 22.0 193.123505 11.0 205.034302 20.0 231.066193 13.0 233.066193 97.0 289.165497 505.0 293.087402 31.0 299.055786 62.0 327.05069 40.0 421.207886 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333244 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 408.1426 Da; putative annotation: N/A; putative formula: C23H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333244 SCANS=11705 50.216999 284.0 59.012402 856.0 61.530201 272.0 66.784401 260.0 67.067497 254.0 68.216103 288.0 71.012299 397.0 75.007401 518.0 76.455597 292.0 84.065598 283.0 89.023003 949.0 101.0233 513.0 107.530296 297.0 113.022903 358.0 119.033897 292.0 145.833893 357.0 149.045105 320.0 176.554901 317.0 188.252502 341.0 226.391998 354.0 242.746399 361.0 301.109589 999.0 470.22821 368.0 495.855713 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333245 PEPMASS=1446.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 723.5259 Da; putative annotation: N/A; putative formula: C37H69N7O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:6608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333245 SCANS=11706 140.010101 15.0 140.011002 16.0 140.011902 13.0 178.285797 15.0 178.287094 26.0 178.288406 33.0 178.289703 26.0 178.290894 16.0 196.035095 13.0 196.036606 15.0 196.038101 12.0 259.237 28.0 259.239288 49.0 259.241486 65.0 259.243713 50.0 259.246002 29.0 303.210205 13.0 303.213104 25.0 303.215912 32.0 303.218689 39.0 303.221588 105.0 303.224396 345.0 303.227203 671.0 303.230103 999.0 303.23291 937.0 303.235687 587.0 303.238586 263.0 303.241394 69.0 303.244202 16.0 418.260986 30.0 418.265594 53.0 418.270203 72.0 418.274811 58.0 418.279388 34.0 418.283997 12.0 436.265991 29.0 436.270905 88.0 436.275787 150.0 436.280701 195.0 436.285492 152.0 436.290405 89.0 436.295288 29.0 722.47168 23.0 722.482117 82.0 722.492493 177.0 722.50293 280.0 722.513428 292.0 722.523804 192.0 722.53418 95.0 722.544617 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333246 PEPMASS=357.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 190.0245 Da; putative annotation: N/A; putative formula: C14H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333246 SCANS=11707 58.232899 39.0 61.987 246.0 71.229301 45.0 81.033302 69.0 83.012497 103.0 92.178497 240.0 94.771301 52.0 116.9767 63.0 117.503998 58.0 123.044098 397.0 125.0233 183.0 135.044205 101.0 146.965103 68.0 151.002701 172.0 152.409393 51.0 160.966904 74.0 165.016602 90.0 167.033707 662.0 202.558502 53.0 204.955994 141.0 227.911697 55.0 267.064301 107.0 288.059998 71.0 289.071991 189.0 311.053802 999.0 312.057587 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333247 PEPMASS=661.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 512.2972 Da; putative annotation: N/A; putative formula: C24H36N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:12030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333247 SCANS=11708 59.013199 801.0 61.616001 100.0 62.240002 102.0 63.7593 112.0 70.209503 151.0 71.013298 925.0 73.028999 177.0 74.086502 112.0 85.029198 159.0 89.024101 999.0 99.008698 114.0 101.0243 701.0 112.985802 467.0 113.0243 411.0 119.034698 211.0 127.1325 129.0 127.819397 129.0 131.035004 486.0 133.532501 130.0 149.045502 192.0 154.383606 142.0 182.213806 146.0 191.056 515.0 216.5327 124.0 219.305099 136.0 244.0177 122.0 258.929413 130.0 276.087494 114.0 292.940613 119.0 297.2966 123.0 455.997589 132.0 483.296509 201.0 485.311798 168.0 508.647614 145.0 568.949829 148.0 597.358093 143.0 610.100586 168.0 616.946777 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333248 PEPMASS=659.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 182.0936 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:10989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333248 SCANS=11709 50.0368 73.0 50.870701 66.0 50.8923 55.0 54.370399 53.0 54.760899 58.0 59.0131 69.0 61.038898 63.0 73.854103 58.0 83.049896 380.0 89.0243 83.0 91.178596 72.0 94.208199 69.0 106.051498 73.0 109.029404 103.0 112.985703 415.0 113.024399 70.0 120.602699 73.0 121.029404 415.0 147.045197 134.0 155.107697 180.0 169.014694 129.0 173.140594 80.0 195.433502 76.0 199.097504 202.0 200.100601 74.0 205.086899 999.0 206.091003 180.0 219.137497 74.0 306.882507 81.0 311.129608 88.0 317.115509 147.0 327.123505 564.0 328.127289 141.0 397.703186 78.0 473.860504 95.0 482.609985 85.0 551.377014 90.0 578.373779 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333249 PEPMASS=163.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S090:scan:9510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333249 SCANS=11710 115.053101 243.0 116.051498 607.0 121.025902 374.0 160.045303 999.0 162.016495 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333250 PEPMASS=471.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 310.1625 Da; putative annotation: N/A; putative formula: C10H28N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333250 SCANS=11711 52.462799 42.0 53.1152 30.0 55.0182 62.0 57.291801 35.0 59.013199 305.0 64.580399 37.0 71.013298 690.0 73.028999 253.0 74.532799 39.0 75.759003 45.0 83.013496 113.0 85.029099 339.0 89.024002 196.0 89.028801 39.0 95.013702 50.0 97.029602 80.0 97.836601 36.0 99.008698 113.0 101.0242 999.0 102.027496 79.0 113.024399 410.0 124.651901 36.0 125.024498 119.0 127.260597 34.0 128.197006 34.0 143.034805 71.0 143.2117 40.0 143.2173 41.0 150.623199 40.0 159.029999 78.0 161.024399 174.0 161.045395 376.0 161.060806 127.0 169.014206 225.0 187.040405 66.0 263.149811 411.0 264.154388 89.0 303.781006 43.0 425.202515 353.0 426.207092 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333251 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 222.3963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S028:scan:11384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333251 SCANS=11712 109.043297 88.0 111.042603 45.0 113.026199 60.0 127.050201 151.0 128.037003 16.0 145.060699 335.0 146.064407 77.0 193.0392 39.0 217.019699 114.0 217.030304 62.0 218.994995 84.0 227.998306 182.0 263.102386 999.0 264.107086 276.0 317.067688 76.0 326.090515 103.0 479.128113 31.0 480.139008 93.0 480.167603 93.0 481.148102 156.0 481.1698 62.0 483.166107 31.0 484.182098 31.0 485.110504 63.0 485.152496 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333252 PEPMASS=352.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 173.0336 Da; putative annotation: N/A; putative formula: C7H3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333252 SCANS=11713 41.995602 856.0 59.010899 856.0 71.011597 999.0 87.004402 856.0 89.021599 856.0 101.020401 856.0 113.026199 856.0 119.027901 856.0 139.603806 856.0 140.009201 999.0 161.044205 856.0 168.020096 856.0 177.057404 856.0 214.041397 999.0 226.060898 856.0 235.119705 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333253 PEPMASS=717.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 524.2321 Da; putative annotation: N/A; putative formula: C22H41N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8426:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333253 SCANS=11714 98.509697 12.0 125.019501 11.0 134.036499 114.0 137.021606 16.0 149.059402 131.0 178.025208 267.0 193.0495 999.0 194.054199 28.0 229.159195 18.0 236.117401 22.0 239.074097 25.0 239.1353 24.0 243.170197 66.0 250.063507 13.0 252.121506 10.0 255.084595 16.0 260.990906 14.0 280.139587 19.0 292.201111 20.0 305.133911 18.0 312.082611 12.0 313.123993 21.0 331.160797 38.0 332.1698 10.0 347.1828 12.0 362.170685 46.0 379.123596 11.0 383.13559 17.0 384.151794 12.0 384.210297 28.0 385.0867 75.0 385.223297 13.0 522.19458 14.0 717.360229 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333254 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333254 SCANS=11715 55.018398 33.0 57.033901 34.0 59.013199 77.0 63.023399 50.0 65.0028 71.0 69.034203 59.0 71.013496 375.0 73.029198 82.0 81.034401 176.0 83.013603 122.0 83.050003 976.0 85.029198 202.0 85.065498 30.0 89.024101 25.0 93.034698 159.0 95.013702 31.0 95.050301 19.0 97.029701 29.0 99.009201 33.0 101.024498 158.0 101.060997 100.0 107.014 163.0 109.029701 342.0 111.045303 999.0 113.024597 121.0 125.060898 46.0 127.040398 60.0 129.055695 161.0 133.939407 20.0 137.024597 459.0 151.003799 374.0 151.076294 19.0 155.023102 36.0 155.035294 593.0 155.048096 31.0 159.030106 24.0 161.0457 190.0 162.056 39.0 164.010605 21.0 165.019699 50.0 173.045395 168.0 178.9991 106.0 197.045898 48.0 239.056 31.0 257.066589 23.0 271.025299 26.0 289.225403 20.0 299.0784 46.0 317.030914 717.0 317.087311 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333255 PEPMASS=321.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 142.0182 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333255 SCANS=11716 52.451099 92.0 59.0131 413.0 71.013298 632.0 71.4757 105.0 85.029404 150.0 89.0242 999.0 101.0243 153.0 106.160103 106.0 113.024399 395.0 119.034798 256.0 119.438103 99.0 143.034195 170.0 161.045593 184.0 171.566605 115.0 179.055893 904.0 195.707001 116.0 220.1716 110.0 222.674393 102.0 232.997803 122.0 244.798004 113.0 285.0979 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333256 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribose (delta mass: 12.0 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220909_QC_2:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333256 SCANS=11717 56.244202 93.0 57.034199 107.0 59.013199 796.0 67.641602 100.0 68.07 98.0 70.7267 93.0 71.013199 451.0 72.992699 99.0 73.0289 999.0 73.807098 98.0 85.029099 768.0 89.024597 119.0 95.900497 110.0 99.0084 155.0 101.024101 132.0 106.093102 102.0 109.6101 127.0 109.932602 98.0 116.928398 544.0 131.035004 435.0 142.9245 104.0 160.891907 446.0 160.9366 193.0 161.045105 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333257 PEPMASS=833.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 654.3453 Da; putative annotation: N/A; putative formula: C35H50N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333257 SCANS=11718 53.0975 14.0 55.018101 51.0 55.723801 15.0 57.0336 43.0 59.010601 15.0 59.013 999.0 59.015999 26.0 59.017502 17.0 69.033997 53.0 71.0131 627.0 71.016899 27.0 72.992401 32.0 73.0289 100.0 76.754997 20.0 80.083397 16.0 83.013496 68.0 85.0289 233.0 87.008499 62.0 89.023804 491.0 89.029099 17.0 92.605103 49.0 95.013496 50.0 97.0289 42.0 99.008598 52.0 101.023903 457.0 101.0299 30.0 102.0438 21.0 113.0242 392.0 119.034698 257.0 125.024498 54.0 131.0354 50.0 143.0345 93.0 161.045303 108.0 179.055801 310.0 179.069199 22.0 185.671906 19.0 221.066498 171.0 263.078491 58.0 323.100189 42.0 341.110504 24.0 347.247986 26.0 383.120087 86.0 402.3302 19.0 419.616913 20.0 425.130188 27.0 509.295502 144.0 653.341614 56.0 671.348816 146.0 833.401428 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333258 PEPMASS=671.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 492.2926 Da; putative annotation: N/A; putative formula: C29H40N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D6_35:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333258 SCANS=11719 54.0061 133.0 55.856701 129.0 59.013199 999.0 60.3405 121.0 64.711899 138.0 69.034302 145.0 70.341003 150.0 71.013298 467.0 73.0289 203.0 73.177803 146.0 76.334503 133.0 89.006302 137.0 89.024101 599.0 98.131302 140.0 101.024101 364.0 131.557907 189.0 177.027206 157.0 179.055496 194.0 216.171204 157.0 221.064804 264.0 383.664307 165.0 419.838196 169.0 509.29361 385.0 612.34021 180.0 671.3479 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333259 PEPMASS=531.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid (delta mass: 86.0392 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333259 SCANS=11720 53.716099 79.0 59.014099 842.0 71.014297 999.0 73.029701 138.0 80.853897 96.0 85.0299 320.0 89.024902 840.0 95.014801 87.0 96.959801 78.0 101.024597 568.0 112.986298 106.0 113.025002 707.0 119.035797 176.0 125.025902 108.0 127.869797 73.0 132.073105 80.0 171.947296 88.0 179.056503 99.0 195.248306 87.0 199.395401 88.0 245.000504 133.0 276.470795 82.0 286.883392 101.0 307.333588 81.0 531.150574 88.0 531.24762 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333260 PEPMASS=1105.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 926.3495 Da; putative annotation: N/A; putative formula: C59H58O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333260 SCANS=11721 58.268398 58.0 59.012299 348.0 59.987099 66.0 71.012299 455.0 73.028099 568.0 83.012199 254.0 85.027901 97.0 87.007401 80.0 89.022903 520.0 96.958702 202.0 96.968399 123.0 97.028099 169.0 101.023003 999.0 113.023102 467.0 117.054199 168.0 119.0336 217.0 125.023201 146.0 131.033798 108.0 143.033997 205.0 145.048904 88.0 155.572693 78.0 161.044495 928.0 179.055405 478.0 179.472 93.0 201.077194 148.0 219.087799 181.0 221.0672 663.0 237.7883 81.0 279.108185 150.0 383.1203 223.0 443.005005 90.0 443.401306 90.0 483.174011 199.0 603.215027 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333261 PEPMASS=743.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 402.1692 Da; putative annotation: N/A; putative formula: C23H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333261 SCANS=11722 59.012199 501.0 71.012299 621.0 75.285202 133.0 83.012398 146.0 85.028099 189.0 89.023003 570.0 101.023003 538.0 106.999802 166.0 113.023102 394.0 126.170502 148.0 127.012299 159.0 143.070404 228.0 151.022598 152.0 157.085999 410.0 166.025803 204.0 181.049698 999.0 182.053299 350.0 182.1548 140.0 203.091293 205.0 351.511505 147.0 417.157898 506.0 418.162109 492.0 419.162811 283.0 425.454407 151.0 445.527313 187.0 471.415802 194.0 582.674011 214.0 599.80603 186.0 658.13678 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333262 PEPMASS=742.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 202.0147 Da; putative annotation: N/A; putative formula: C6H7N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV2_1:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333262 SCANS=11723 61.387001 13.0 78.957298 371.0 90.549202 14.0 91.039902 14.0 92.926697 14.0 96.968399 67.0 134.046707 96.0 158.924805 469.0 174.980194 122.0 176.934692 136.0 192.990005 37.0 214.013901 25.0 254.947601 105.0 272.958008 770.0 273.9617 22.0 290.967407 159.0 310.037811 18.0 328.044098 148.0 334.912689 21.0 346.054199 40.0 352.926392 62.0 370.931488 41.0 408.016205 999.0 409.019592 75.0 426.023895 186.0 466.954102 23.0 469.964203 20.0 484.963989 62.0 487.974701 68.0 505.9935 73.0 522.042175 84.0 540.05249 205.0 541.055725 17.0 602.014404 20.0 620.018799 116.0 621.016296 17.0 650.078979 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333263 PEPMASS=1869.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00678 PI 34:1 (delta mass: 1033.6034 Da; putative annotation: N/A; putative formula: C54H83N9O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:11350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333263 SCANS=11724 140.270401 15.0 147.814301 12.0 152.993805 53.0 170.451401 14.0 222.998901 46.0 241.009201 161.0 253.213394 17.0 255.229599 168.0 266.467804 18.0 281.245789 216.0 297.032898 26.0 390.757599 21.0 417.234985 113.0 435.24231 22.0 553.270081 31.0 561.019714 30.0 579.289307 133.0 745.197021 23.0 835.52478 999.0 836.52533 30.0 1153.806641 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333264 PEPMASS=381.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terphenyllin (delta mass: 44.0265 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333264 SCANS=11725 201.091797 25.0 218.837997 48.0 275.165009 13.0 279.066315 43.0 290.057312 14.0 303.195312 21.0 305.082611 15.0 307.061401 635.0 318.220612 27.0 321.075714 12.0 322.084808 999.0 333.077698 18.0 337.108093 286.0 337.144287 12.0 351.088287 17.0 365.101105 28.0 366.068298 124.0 366.121613 59.0 381.095001 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333265 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 25.9796 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333265 SCANS=11726 50.8923 84.0 53.823601 71.0 55.017601 71.0 57.033199 98.0 65.002296 97.0 68.996803 90.0 69.033501 87.0 69.465599 462.0 72.991898 111.0 79.956398 104.0 83.012703 168.0 85.028397 91.0 96.779198 225.0 96.958702 203.0 97.028297 89.0 99.0075 224.0 107.049103 138.0 108.020599 526.0 111.0075 100.0 113.023102 174.0 121.027802 103.0 123.044197 194.0 125.022797 95.0 127.002197 999.0 133.027802 121.0 135.043701 124.0 151.038696 102.0 152.0103 769.0 167.033997 606.0 201.902695 94.0 279.052307 122.0 311.077789 203.0 355.032013 179.0 355.072113 391.0 355.1008 426.0 355.144592 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333266 PEPMASS=387.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 226.1569 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333266 SCANS=11727 57.033901 14.0 59.013199 59.0 71.013397 244.0 71.049698 12.0 72.992699 12.0 73.029099 54.0 83.013496 11.0 85.029297 65.0 89.0242 128.0 95.013702 13.0 97.029503 12.0 99.008904 36.0 101.024498 180.0 113.024498 150.0 119.035004 53.0 125.024399 13.0 138.068604 47.0 143.034897 31.0 153.092194 279.0 159.029999 46.0 161.045593 362.0 179.056503 39.0 207.139206 34.0 225.149704 999.0 289.072388 24.0 387.149597 37.0 387.202515 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333267 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 148.0529 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333267 SCANS=11728 54.704399 142.0 57.0336 188.0 58.637199 132.0 59.012901 923.0 63.768002 118.0 66.367302 124.0 67.782204 137.0 71.012901 593.0 72.992302 216.0 73.028503 261.0 79.956398 279.0 80.964203 273.0 83.012802 179.0 83.049103 161.0 85.028503 575.0 87.007698 287.0 89.023598 575.0 93.0336 346.0 96.958801 182.0 97.028603 229.0 99.044502 276.0 101.023399 366.0 109.028702 270.0 111.044701 197.0 113.023598 395.0 119.033897 202.0 121.065201 237.0 123.043999 412.0 125.059097 147.0 137.023605 999.0 137.059906 351.0 139.075302 176.0 149.060806 244.0 151.0392 376.0 151.075699 265.0 153.055099 334.0 163.040497 162.0 165.055099 263.0 167.069901 244.0 179.035294 281.0 219.1035 215.0 221.307297 484.0 251.089706 149.0 255.078995 186.0 255.113602 258.0 281.10321 164.0 299.075897 792.0 299.113495 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333268 PEPMASS=637.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.1996 Da; putative annotation: N/A; putative formula: C25H35O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333268 SCANS=11729 52.373402 28.0 56.975399 29.0 57.0336 58.0 59.0131 264.0 59.9884 28.0 71.013199 350.0 72.992203 198.0 75.008102 153.0 79.956802 295.0 80.9645 47.0 85.0289 691.0 87.008301 65.0 89.023697 49.0 92.083397 227.0 95.013603 132.0 96.959297 108.0 99.008698 113.0 100.725098 33.0 101.024101 42.0 106.614899 30.0 109.040199 37.0 113.024399 971.0 127.051102 224.0 128.035294 64.0 135.044205 45.0 145.050995 62.0 145.061798 999.0 149.316406 28.0 153.092194 411.0 154.094803 47.0 165.092697 51.0 175.024994 289.0 178.0513 38.0 179.071701 31.0 193.034897 60.0 197.081604 184.0 217.048996 47.0 223.246506 31.0 245.048599 55.0 263.104004 432.0 264.10791 43.0 303.782196 35.0 360.439209 37.0 372.108093 74.0 373.11319 642.0 373.153412 63.0 374.11499 50.0 374.158508 42.0 493.035309 33.0 637.186218 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333269 PEPMASS=180.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid; LC-tDDA; CE40 (delta mass: 43.9642 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_49_EMR_04_Blank_4_Hilic_neg-EMR_04_Blank_4:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333269 SCANS=11730 41.004799 239.0 41.020901 59.0 41.998001 119.0 45.991199 109.0 55.018501 34.0 59.0145 74.0 65.004601 55.0 67.018402 19.0 69.033401 38.0 79.957199 41.0 91.022598 87.0 92.975502 88.0 93.034302 999.0 94.024498 44.0 95.049797 67.0 95.952499 22.0 96.958801 469.0 99.006302 34.0 109.028999 572.0 109.062698 108.0 111.007004 48.0 113.0354 24.0 120.993401 50.0 121.064102 76.0 122.036003 101.0 132.989304 53.0 135.086105 27.0 136.969193 201.0 136.985596 134.0 137.028 266.0 137.033905 27.0 137.063705 80.0 137.097702 397.0 138.038895 81.0 139.035797 27.0 140.996597 109.0 153.018295 142.0 163.039795 88.0 180.899307 62.0 180.989105 857.0 181.009995 293.0 181.022095 139.0 181.029099 247.0 181.050903 447.0 181.0746 62.0 181.087799 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333270 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Oxocyclohexyl)propanoic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333270 SCANS=11731 41.003101 188.0 59.013699 999.0 66.550499 24.0 69.034599 26.0 71.013702 230.0 74.410103 24.0 74.623199 22.0 97.065697 402.0 99.040703 26.0 104.083397 23.0 108.445999 23.0 109.065804 66.0 114.834396 26.0 115.254601 24.0 118.924103 60.0 120.024498 23.0 125.097 152.0 129.123795 29.0 133.392593 25.0 151.076401 66.0 168.020493 21.0 169.087006 828.0 173.471497 38.0 179.966003 22.0 188.399796 24.0 194.482697 28.0 202.078796 114.0 213.076996 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333271 PEPMASS=479.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:2690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333271 SCANS=11732 71.014 161.0 73.217499 29.0 73.476601 28.0 82.954697 48.0 85.030098 45.0 89.025101 159.0 101.025398 240.0 101.844597 37.0 112.374702 28.0 113.025803 48.0 119.035896 45.0 127.161102 39.0 168.163498 30.0 280.242401 33.0 357.0896 38.0 443.192902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333272 PEPMASS=849.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 425.2539 Da; putative annotation: N/A; putative formula: C22H31N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333272 SCANS=11733 78.959503 65.0 140.011902 38.0 152.995499 13.0 196.036606 64.0 214.047699 20.0 227.201004 999.0 424.247314 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333273 PEPMASS=595.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 374.2103 Da; putative annotation: N/A; putative formula: C23H34S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:7499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333273 SCANS=11734 50.300201 24.0 53.874699 24.0 57.910702 27.0 65.780701 27.0 66.614998 31.0 69.034103 530.0 71.049797 999.0 72.734398 23.0 83.9478 26.0 107.049698 36.0 118.984901 27.0 121.029503 635.0 134.037506 248.0 135.113693 26.0 147.009003 105.0 149.097305 292.0 165.019196 60.0 177.092102 365.0 221.082001 754.0 250.9319 27.0 470.988586 25.0 471.474091 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333274 PEPMASS=473.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 280.2467 Da; putative annotation: N/A; putative formula: C13H28N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:7257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333274 SCANS=11735 50.028198 21.0 50.257099 21.0 65.001503 23.0 67.017502 21.0 68.883102 19.0 81.696999 21.0 132.020203 47.0 133.028 241.0 137.648193 20.0 147.043701 26.0 154.824097 21.0 160.015503 184.0 175.038696 231.0 193.049698 999.0 219.029297 41.0 279.232513 260.0 415.873688 26.0 473.199707 23.0 473.281799 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333275 PEPMASS=651.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 472.3538 Da; putative annotation: N/A; putative formula: C34H48O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333275 SCANS=11736 52.910301 82.0 59.012299 633.0 59.345001 81.0 63.5676 90.0 71.012398 473.0 74.261002 92.0 76.076897 89.0 78.957397 107.0 89.023102 721.0 96.958603 134.0 97.574097 106.0 101.022903 414.0 105.253403 113.0 107.830101 99.0 111.080902 96.0 111.208801 102.0 112.984001 723.0 113.022903 294.0 119.033699 197.0 125.095802 217.0 130.815201 105.0 143.033401 126.0 161.044098 161.0 163.279297 101.0 167.798203 122.0 169.087708 115.0 179.055099 329.0 182.334702 122.0 187.096893 129.0 191.667801 131.0 221.065002 113.0 225.295395 102.0 253.217194 298.0 265.148193 999.0 318.238098 127.0 325.23941 123.0 336.225494 142.0 529.768799 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333276 PEPMASS=393.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 218.0585 Da; putative annotation: N/A; putative formula: C5H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333276 SCANS=11737 54.202301 72.0 57.033298 111.0 59.012402 311.0 59.944199 88.0 71.012497 319.0 72.991798 96.0 75.007301 196.0 75.586197 87.0 75.813301 91.0 76.2976 85.0 77.8153 82.0 80.309601 88.0 85.028198 431.0 95.012199 105.0 96.037697 94.0 99.007202 244.0 107.181396 98.0 113.022797 454.0 123.007698 390.0 167.957504 90.0 189.054794 119.0 191.560104 111.0 199.039703 128.0 206.541901 109.0 217.049698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333277 PEPMASS=562.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 413.4505 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333277 SCANS=11738 59.016701 382.0 59.024101 57.0 71.016899 374.0 71.028198 37.0 72.019798 49.0 85.0317 13.0 85.037102 61.0 89.026199 999.0 89.054199 55.0 90.031799 172.0 101.024498 307.0 102.0317 15.0 113.027702 365.0 119.036697 962.0 120.038002 97.0 131.036499 117.0 143.039093 70.0 149.046097 231.0 159.028305 37.0 161.047806 416.0 162.048294 56.0 179.0569 429.0 180.057693 196.0 279.233704 97.0 280.234192 24.0 280.247192 73.0 281.250214 489.0 282.243011 86.0 282.257111 269.0 308.279694 128.0 308.308014 154.0 501.13501 33.0 562.361877 104.0 562.393677 35.0 562.405579 138.0 562.422729 863.0 562.47467 190.0 562.49408 277.0 562.521606 775.0 562.544312 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333278 PEPMASS=619.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-2-E008_IR002__161:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333278 SCANS=11739 58.004398 54.0 59.012199 999.0 59.325699 10.0 71.012199 569.0 72.991302 12.0 73.028 18.0 79.0047 10.0 83.012001 16.0 84.969498 10.0 85.027901 95.0 87.007103 25.0 89.022697 341.0 95.012199 46.0 101.022797 267.0 113.022903 161.0 114.363098 11.0 119.033203 90.0 143.0327 22.0 179.055298 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333279 PEPMASS=571.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 392.1024 Da; putative annotation: N/A; putative formula: C15H20N8O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333279 SCANS=11740 55.0182 23.0 58.005299 31.0 59.013199 349.0 68.509399 26.0 70.859001 30.0 71.013397 523.0 72.992699 104.0 85.029404 85.0 87.0084 55.0 87.113297 37.0 89.0242 679.0 101.024399 212.0 108.021698 186.0 109.029602 119.0 113.024498 209.0 119.035004 316.0 123.045303 129.0 131.034805 45.0 143.034698 115.0 145.029602 111.0 149.044907 30.0 159.045303 116.0 160.052994 764.0 161.0242 49.0 161.045502 108.0 173.060806 81.0 175.076599 79.0 179.056198 571.0 204.042999 484.0 217.049698 45.0 219.066193 421.0 253.085098 36.0 281.081787 88.0 296.105896 104.0 311.129395 471.0 355.119202 999.0 439.160309 42.0 571.15332 37.0 571.36499 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333280 PEPMASS=1196.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 687.4839 Da; putative annotation: N/A; putative formula: C37H70NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:5709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333280 SCANS=11741 56.5877 27.0 78.959198 28.0 152.995895 197.0 227.033401 60.0 245.044098 19.0 253.218201 32.0 281.208801 24.0 281.248688 999.0 281.289001 23.0 385.808197 11.0 417.236389 12.0 509.2883 566.0 1133.788452 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333281 PEPMASS=371.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 202.0234 Da; putative annotation: N/A; putative formula: C7H10N2OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:3950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333281 SCANS=11742 50.878601 28.0 52.2803 24.0 52.798302 25.0 54.386902 26.0 54.955399 28.0 66.940399 27.0 70.403099 26.0 75.293602 29.0 76.204597 30.0 83.069397 28.0 88.885498 27.0 94.388802 29.0 101.941002 169.0 123.044502 343.0 132.8535 29.0 133.029404 29.0 135.734894 27.0 145.931 172.0 149.024094 45.0 150.0327 153.0 151.039398 999.0 152.043503 54.0 154.409103 31.0 173.516998 77.0 173.525894 279.0 294.754486 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333282 PEPMASS=465.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 92.0482 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_3:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333282 SCANS=11743 59.013199 154.0 96.960602 33.0 233.066803 782.0 288.545105 85.0 293.0672 244.0 373.009399 97.0 373.169495 227.0 405.200989 999.0 433.027802 70.0 465.303192 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333283 PEPMASS=354.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.0738 Da; putative annotation: N/A; putative formula: C10H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333283 SCANS=11744 59.013199 464.0 62.466599 19.0 64.476799 17.0 71.009903 28.0 71.013298 153.0 73.029198 31.0 85.029404 44.0 85.800903 17.0 99.008698 31.0 101.0243 100.0 106.640404 20.0 113.024399 78.0 129.584305 18.0 129.599503 20.0 159.030197 44.0 161.0457 999.0 188.056503 263.0 190.094299 55.0 211.044601 23.0 212.075699 86.0 238.966003 20.0 272.097198 51.0 294.073212 33.0 294.101013 62.0 317.242615 21.0 354.119598 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333284 PEPMASS=391.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 212.0449 Da; putative annotation: N/A; putative formula: C6H13O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333284 SCANS=11745 53.246201 124.0 59.013401 256.0 62.6623 102.0 62.983398 130.0 63.387901 101.0 70.187798 106.0 71.013702 153.0 79.004303 100.0 85.453201 102.0 86.022797 108.0 87.4151 111.0 89.0243 999.0 94.824097 118.0 94.8274 142.0 101.024399 287.0 113.024399 258.0 119.035004 157.0 121.478104 95.0 145.4646 102.0 154.363693 103.0 179.056 301.0 208.986893 553.0 235.134796 102.0 247.263596 152.0 255.370407 123.0 300.423706 153.0 301.315399 211.0 302.499603 121.0 316.048187 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333285 PEPMASS=337.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 248.1257 Da; putative annotation: N/A; putative formula: C11H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:3684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333285 SCANS=11746 52.494499 22.0 55.622299 21.0 58.005402 38.0 59.0131 308.0 65.279999 26.0 71.013397 363.0 72.315002 23.0 72.9925 62.0 73.028999 23.0 83.013496 33.0 85.029198 150.0 87.0084 61.0 89.024101 258.0 92.871101 24.0 95.014 35.0 101.0242 209.0 105.297501 26.0 113.024399 141.0 115.003502 82.0 119.035004 140.0 143.034607 25.0 172.674393 27.0 175.024597 143.0 179.056 26.0 182.373306 23.0 326.284912 28.0 337.150085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333286 PEPMASS=120.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 31.0128 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_GF_3:scan:4804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333286 SCANS=11747 55.017899 47.0 58.004902 68.0 59.003399 14.0 59.007801 13.0 59.012699 999.0 59.020199 17.0 60.016102 78.0 71.000504 11.0 71.008202 18.0 71.012703 846.0 71.022797 13.0 72.016098 85.0 72.991997 219.0 73.028397 16.0 73.995201 20.0 75.007698 51.0 83.012703 82.0 87.007599 25.0 89.023201 114.0 90.026604 15.0 101.0233 84.0 119.024498 13.0 119.033699 112.0 120.037201 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333287 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 146.0367 Da; putative annotation: Massbank: 3-coumaric acid|3-(3-hydroxyphenyl)prop-2-enoic acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:6707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333287 SCANS=11748 50.793301 58.0 51.6716 66.0 53.877499 53.0 58.713799 56.0 59.096802 56.0 62.7827 64.0 63.179798 65.0 64.993301 78.0 70.217796 80.0 75.0084 117.0 83.366203 78.0 84.903297 75.0 85.029198 147.0 92.3134 78.0 99.008698 193.0 100.399399 70.0 102.089897 72.0 111.002899 68.0 118.4608 68.0 119.050301 319.0 129.019501 207.0 135.045303 232.0 144.509201 95.0 151.584 79.0 159.326797 68.0 161.024399 99.0 163.0401 874.0 164.043198 173.0 177.040802 96.0 179.035202 618.0 179.056305 571.0 195.050995 999.0 201.630905 71.0 225.960602 82.0 271.5625 74.0 274.950989 74.0 301.807495 82.0 341.088989 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333288 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 162.0534 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333288 SCANS=11749 71.012398 80.0 89.022903 95.0 89.023697 75.0 97.028198 72.0 101.021103 127.0 101.022102 236.0 101.023003 333.0 101.024002 286.0 101.024902 171.0 119.034302 80.0 143.033203 107.0 143.034805 111.0 143.036407 73.0 161.038101 93.0 161.039993 330.0 161.041901 660.0 161.0439 999.0 161.045807 956.0 161.047806 603.0 161.049698 277.0 161.051605 75.0 179.050293 143.0 179.052597 270.0 179.054794 390.0 179.057098 345.0 179.059402 210.0 179.061707 86.0 221.062393 121.0 221.065506 165.0 221.068604 131.0 221.071701 77.0 263.076599 90.0 263.080688 87.0 281.087585 104.0 281.092102 93.0 341.102905 99.0 341.108887 128.0 341.114899 99.0 383.105103 151.0 383.112213 267.0 383.119293 358.0 383.126404 286.0 383.133514 168.0 425.121399 73.0 425.1297 91.0 545.148376 147.0 545.160522 252.0 545.172607 328.0 545.18457 252.0 545.196716 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333289 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 144.0419 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333289 SCANS=11750 57.0336 17.0 59.012798 999.0 71.008499 21.0 71.012802 350.0 73.028397 45.0 75.007698 77.0 78.958199 17.0 83.013 15.0 85.028503 59.0 87.007698 71.0 89.017097 18.0 89.023399 667.0 94.028503 32.0 97.028198 15.0 99.007698 58.0 101.023399 243.0 103.003304 14.0 105.018303 55.0 111.0075 39.0 113.023499 103.0 114.054703 20.0 115.039001 87.0 116.07 14.0 117.018303 36.0 119.034203 54.0 124.039299 39.0 125.023003 20.0 128.033997 40.0 129.018402 186.0 131.034195 40.0 143.033493 39.0 145.049698 14.0 147.029007 466.0 147.042892 16.0 147.065308 16.0 149.985504 14.0 154.062103 24.0 161.0448 77.0 163.060501 135.0 171.005402 20.0 177.039398 92.0 179.054596 13.0 181.071106 571.0 183.029007 39.0 195.050095 13.0 205.070999 33.0 223.108704 14.0 253.119507 23.0 279.045013 24.0 325.11499 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333290 PEPMASS=523.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 344.1623 Da; putative annotation: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H2:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333290 SCANS=11751 59.0131 625.0 66.751404 104.0 71.013397 359.0 73.029198 103.0 84.975601 86.0 85.029297 178.0 89.0242 281.0 91.920998 87.0 101.024597 342.0 113.024597 174.0 123.958603 102.0 143.036499 97.0 165.055695 272.0 167.034897 103.0 181.050705 197.0 197.046295 177.0 257.480896 104.0 271.865906 100.0 277.496094 98.0 303.293488 87.0 361.165192 999.0 371.355804 102.0 473.923309 115.0 523.218384 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333291 PEPMASS=254.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Untitled CollisionEnergy:205060 (delta mass: 79.9539 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333291 SCANS=11752 67.018402 32.0 67.018898 28.0 79.956001 51.0 79.956703 87.0 79.957298 103.0 79.958 74.0 79.958702 40.0 96.958099 29.0 96.959 60.0 96.9599 89.0 96.9608 81.0 96.9617 50.0 131.0345 59.0 131.035904 115.0 131.037292 166.0 131.038696 145.0 131.0401 88.0 131.041595 35.0 144.042496 42.0 144.044098 76.0 144.045807 103.0 144.047394 83.0 144.048996 48.0 146.057007 43.0 146.058701 97.0 146.060303 155.0 146.061996 170.0 146.063705 116.0 146.065399 60.0 159.028397 35.0 159.030304 69.0 159.032196 101.0 159.034103 90.0 159.035995 55.0 174.0495 122.0 174.051605 414.0 174.053802 740.0 174.056 999.0 174.058197 810.0 174.060303 484.0 174.0625 182.0 174.064697 61.0 174.066895 29.0 174.071503 33.0 254.004807 101.0 254.008606 187.0 254.012497 265.0 254.016296 231.0 254.020096 142.0 254.024002 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333292 PEPMASS=708.681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 60.0514 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_53.109:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333292 SCANS=11753 59.014999 20.0 237.222305 50.0 263.238007 44.0 268.263702 13.0 349.348114 88.0 366.372406 69.0 367.355286 51.0 392.388214 340.0 408.383209 49.0 420.426788 11.0 600.606323 62.0 616.598572 66.0 618.616089 115.0 630.521118 23.0 648.524109 18.0 648.623596 999.0 662.647278 11.0 708.495483 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333293 PEPMASS=270.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolLyoph:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333293 SCANS=11754 59.0135 24.0 70.0569 10.0 84.045197 12.0 140.070801 12.0 156.066406 25.0 158.082108 20.0 184.0625 13.0 202.056396 19.0 202.072098 999.0 242.052505 21.0 270.043793 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333294 PEPMASS=296.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 121.0608 Da; putative annotation: N/A; putative formula: CH7N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333294 SCANS=11755 56.6614 18.0 57.034302 34.0 57.095402 19.0 59.013599 295.0 67.613701 22.0 71.013802 131.0 72.017097 20.0 72.992996 45.0 75.008598 188.0 75.396301 21.0 76.012299 24.0 85.029404 488.0 86.032997 161.0 86.0401 18.0 87.008598 112.0 87.702797 24.0 88.011803 29.0 89.024498 95.0 95.013603 157.0 96.017303 54.0 99.008797 229.0 100.0121 70.0 103.0037 80.0 113.016296 33.0 113.024399 999.0 113.032501 32.0 114.027702 588.0 115.003799 63.0 117.019402 128.0 118.022697 46.0 119.050102 385.0 120.053596 572.0 125.508301 23.0 129.019196 67.0 130.022797 56.0 157.014496 24.0 161.160294 23.0 170.585495 22.0 175.024704 143.0 176.028595 91.0 209.444504 22.0 216.067398 54.0 219.701294 27.0 220.562393 27.0 291.772095 22.0 296.085388 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333295 PEPMASS=241.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 75.9983 Da; putative annotation: N/A; putative formula: C2H4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333295 SCANS=11756 54.021999 22.0 58.930698 23.0 59.012798 44.0 63.816002 24.0 71.013 104.0 72.992203 47.0 74.356598 22.0 74.989998 999.0 77.200798 25.0 80.914497 25.0 84.008102 23.0 87.007797 51.0 88.987099 49.0 89.229797 22.0 94.979698 37.0 98.023804 23.0 100.0261 30.0 101.803299 21.0 102.5326 23.0 115.002701 69.0 119.795097 25.0 140.797607 27.0 144.981003 28.0 149.008896 72.0 150.988205 28.0 166.515305 25.0 219.968506 44.0 223.028107 133.0 227.523407 25.0 228.221298 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333296 PEPMASS=685.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 524.3367 Da; putative annotation: N/A; putative formula: C25H41N12O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333296 SCANS=11757 59.012402 138.0 71.012604 580.0 73.028099 178.0 85.028198 123.0 89.0233 150.0 90.367897 31.0 97.028801 29.0 99.007401 90.0 101.023102 528.0 101.817299 32.0 112.531303 35.0 113.023201 285.0 119.033897 44.0 125.023399 40.0 143.034607 81.0 159.029297 90.0 161.044907 999.0 166.151505 30.0 173.044693 39.0 175.041595 31.0 193.050293 36.0 345.420685 32.0 353.894714 34.0 385.265808 50.0 507.296906 862.0 547.328491 121.0 565.338989 491.0 639.373413 308.0 685.362793 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333297 PEPMASS=815.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 654.3626 Da; putative annotation: N/A; putative formula: C45H51O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333297 SCANS=11758 59.012501 90.0 61.7393 31.0 66.295601 33.0 68.529701 76.0 71.012497 515.0 73.028198 134.0 76.815002 33.0 80.311897 34.0 81.7379 31.0 85.028397 174.0 89.023003 135.0 92.211502 29.0 97.028198 44.0 99.007401 83.0 101.023201 535.0 113.023399 281.0 119.033897 65.0 125.023003 36.0 143.033997 81.0 159.029495 58.0 161.044601 379.0 328.31189 32.0 387.983002 40.0 607.349304 180.0 769.402771 999.0 815.410278 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333298 PEPMASS=609.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 448.3181 Da; putative annotation: N/A; putative formula: C24H36N10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333298 SCANS=11759 59.0126 32.0 67.560204 26.0 71.012497 176.0 73.028198 82.0 83.012703 28.0 85.028198 79.0 87.007401 12.0 89.022903 19.0 95.012604 11.0 99.007599 41.0 101.023201 280.0 113.023201 128.0 143.033997 11.0 159.029099 24.0 161.044601 93.0 447.312103 240.0 609.365173 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333299 PEPMASS=1269.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 762.685 Da; putative annotation: N/A; putative formula: C47H90N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3022:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333299 SCANS=11760 92.908897 13.0 125.0214 15.0 135.079498 15.0 148.105499 11.0 169.012802 188.0 175.0392 38.0 187.306702 14.0 194.267502 15.0 211.024094 281.0 241.049698 27.0 271.046509 999.0 272.047394 125.0 308.989288 13.0 331.067902 481.0 332.070496 15.0 507.116486 233.0 508.11731 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333300 PEPMASS=235.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:90 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333300 SCANS=11761 55.017502 91.0 57.033199 139.0 59.012501 677.0 64.589104 33.0 67.017601 30.0 68.792702 29.0 68.996902 65.0 69.033096 107.0 71.012497 714.0 71.485397 31.0 72.991798 689.0 73.028198 188.0 75.007401 760.0 78.957703 508.0 79.956001 460.0 80.963799 564.0 83.012604 144.0 83.049004 57.0 85.028198 771.0 87.0075 342.0 89.022903 60.0 95.012497 125.0 97.028198 122.0 99.0075 267.0 101.023201 321.0 103.002602 85.0 105.0177 117.0 111.007202 64.0 111.0438 36.0 113.023003 497.0 115.002098 34.0 117.0177 92.0 129.017593 95.0 129.881195 35.0 131.033295 44.0 147.010406 37.0 153.017807 52.0 155.033707 39.0 175.023804 76.0 177.327194 31.0 191.001297 66.0 191.018097 67.0 203.265701 35.0 216.908905 60.0 217.035294 77.0 234.912506 251.0 234.990906 156.0 235.028503 75.0 235.0457 999.0 235.082397 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333301 PEPMASS=451.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 272.1624 Da; putative annotation: N/A; putative formula: C14H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:5701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333301 SCANS=11762 59.013199 512.0 60.389198 50.0 67.253502 51.0 71.013298 398.0 85.028999 70.0 89.024101 999.0 101.0243 436.0 112.985703 302.0 113.024399 288.0 119.035004 295.0 143.035004 84.0 146.853394 52.0 149.0457 86.0 161.045502 230.0 179.056 165.0 220.768097 55.0 240.440094 73.0 243.939606 51.0 246.976303 57.0 270.242615 59.0 385.597992 68.0 396.299988 59.0 405.212494 373.0 406.21759 152.0 425.278595 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333302 PEPMASS=348.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 89.8202 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333302 SCANS=11763 78.960197 244.0 96.968803 999.0 101.024803 125.0 168.990707 161.0 232.8564 636.0 232.868805 142.0 250.859802 76.0 250.874405 196.0 259.027313 349.0 349.055786 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333303 PEPMASS=442.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 293.8271 Da; putative annotation: N/A; putative formula: C4H6O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F8:scan:68 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333303 SCANS=11764 53.346298 111.0 53.3489 111.0 54.646099 111.0 59.013199 445.0 59.8419 130.0 68.329102 122.0 71.013298 496.0 89.0243 999.0 96.814903 127.0 99.823799 123.0 101.0243 623.0 113.024498 427.0 113.448097 125.0 117.019501 149.0 119.183197 125.0 131.035507 445.0 140.986496 175.0 147.393906 153.0 179.056305 154.0 263.08139 150.0 333.9151 145.0 383.118713 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333304 PEPMASS=381.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.12 Da; putative annotation: N/A; putative formula: C13H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B3:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333304 SCANS=11765 57.034 65.0 59.0103 16.0 59.013199 302.0 71.009598 15.0 71.013397 174.0 72.992699 185.0 73.028999 81.0 75.008301 92.0 83.013496 15.0 83.049896 20.0 85.029198 652.0 87.008499 47.0 89.0242 109.0 95.013802 207.0 95.050003 11.0 99.008797 163.0 99.0448 11.0 101.024498 67.0 103.0037 132.0 111.009102 14.0 113.024597 999.0 115.0037 39.0 115.0401 17.0 117.0196 46.0 125.097099 22.0 129.019608 51.0 131.034897 72.0 133.014404 24.0 139.076706 23.0 157.014297 31.0 159.117905 190.0 159.1297 17.0 163.025696 13.0 175.024597 110.0 187.098801 15.0 193.0354 446.0 199.096298 11.0 203.108002 16.0 205.123306 109.0 228.482407 11.0 258.875214 11.0 381.192505 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333305 PEPMASS=701.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 522.0478 Da; putative annotation: N/A; putative formula: C23H22O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333305 SCANS=11766 59.013901 460.0 65.884201 51.0 69.034798 51.0 71.013901 611.0 72.993202 70.0 73.029297 141.0 83.013802 162.0 85.029503 142.0 87.008499 59.0 89.024597 231.0 97.029503 172.0 97.846397 46.0 101.024597 444.0 101.875702 54.0 113.0243 140.0 119.035103 112.0 125.0243 62.0 127.335602 46.0 143.0345 107.0 161.045593 999.0 163.550598 47.0 179.050797 391.0 191.765594 49.0 197.902695 44.0 212.780594 159.0 212.804794 125.0 214.920303 69.0 221.045197 209.0 221.486694 63.0 263.040802 91.0 281.049194 91.0 304.797394 86.0 304.838501 111.0 341.061798 108.0 383.066711 398.0 421.265289 52.0 425.070099 101.0 531.470276 58.0 545.095093 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333306 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 326.0844 Da; putative annotation: N/A; putative formula: C24H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333306 SCANS=11767 59.013199 29.0 71.013397 29.0 72.992699 49.0 73.029099 62.0 85.029198 61.0 89.0242 30.0 93.034302 21.0 99.008499 12.0 101.0243 42.0 104.035103 13.0 111.044998 16.0 113.024399 170.0 114.027603 13.0 119.034897 10.0 129.019394 17.0 131.034897 72.0 157.014297 16.0 173.045502 40.0 174.048599 28.0 175.024704 69.0 179.056396 11.0 191.056107 999.0 192.059494 79.0 205.035095 15.0 325.077911 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333307 PEPMASS=264.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Argaminolic A (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:4958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333307 SCANS=11768 69.033203 269.0 78.005402 115.0 96.952003 115.0 107.034698 269.0 108.047699 134.0 134.040802 115.0 151.025101 134.0 158.056793 115.0 165.011902 115.0 176.068298 999.0 178.043106 269.0 178.931198 115.0 202.081696 115.0 220.055695 538.0 247.983994 115.0 264.154205 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333308 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.0359 Da; putative annotation: N/A; putative formula: H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:4840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333308 SCANS=11769 71.014 66.0 72.993202 10.0 73.029701 139.0 81.035004 15.0 83.014297 38.0 85.029999 134.0 87.009399 18.0 89.025101 93.0 93.035301 12.0 97.030296 50.0 99.045998 10.0 101.025299 49.0 113.025597 17.0 131.035294 210.0 133.051102 25.0 137.024597 16.0 147.044693 39.0 161.044601 999.0 164.070801 121.0 206.080994 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333309 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333309 SCANS=11770 79.955902 133.0 80.963699 365.0 82.039299 11.0 96.043999 29.0 106.040604 33.0 107.048897 12.0 108.020103 14.0 110.023201 17.0 110.034698 11.0 119.048798 66.0 136.075607 37.0 140.034103 46.0 178.086304 999.0 195.068695 10.0 222.007202 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333310 PEPMASS=495.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 275.1001 Da; putative annotation: N/A; putative formula: C11H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333310 SCANS=11771 55.018101 31.0 58.005199 42.0 58.029202 71.0 59.0131 301.0 71.013298 110.0 72.9925 88.0 73.113701 10.0 77.566498 12.0 78.958397 12.0 80.0504 18.0 82.029701 13.0 83.013397 63.0 87.008499 22.0 89.024101 798.0 100.040298 536.0 100.046898 18.0 101.0243 480.0 109.029701 15.0 112.040298 37.0 119.034897 999.0 126.055801 24.0 135.268204 11.0 140.035004 32.0 142.050598 56.0 147.992905 11.0 154.050705 85.0 160.061203 41.0 166.050003 20.0 168.067596 11.0 174.799805 11.0 177.735397 10.0 184.061295 63.0 202.071793 44.0 220.082504 432.0 225.087204 13.0 254.688797 12.0 345.129608 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333311 PEPMASS=303.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057552 Heptylparaben|heptyl 4-hydroxybenzoate (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:8670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333311 SCANS=11772 55.846001 63.0 66.555099 74.0 71.701797 51.0 82.0261 55.0 91.9095 106.0 93.034302 392.0 95.013603 129.0 99.925903 65.0 101.515602 57.0 108.021797 137.0 113.417397 56.0 121.066101 59.0 136.016495 635.0 137.024399 455.0 180.274094 54.0 208.287704 54.0 235.133896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333312 PEPMASS=541.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 362.23 Da; putative annotation: N/A; putative formula: C18H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333312 SCANS=11773 53.473099 18.0 53.476101 42.0 55.018299 71.0 57.034 44.0 59.013302 698.0 69.034103 12.0 71.013397 577.0 72.992699 19.0 73.029099 217.0 83.013496 104.0 85.029198 287.0 85.0345 11.0 87.0084 33.0 89.0242 153.0 95.013603 42.0 97.029404 20.0 99.008598 77.0 101.018799 11.0 101.0243 705.0 113.024498 279.0 119.034897 36.0 125.024399 23.0 129.019699 11.0 131.035202 14.0 143.034698 44.0 159.0298 60.0 161.045502 304.0 179.056396 20.0 221.067398 16.0 263.077087 11.0 319.212494 353.0 481.264801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333313 PEPMASS=523.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 344.256 Da; putative annotation: N/A; putative formula: C19H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333313 SCANS=11774 51.793999 84.0 51.8167 90.0 54.171299 83.0 59.012901 999.0 68.0728 91.0 68.391296 93.0 71.013 626.0 73.028702 102.0 83.013199 108.0 85.028999 157.0 89.023804 668.0 95.013496 134.0 101.0242 830.0 105.049599 103.0 113.024399 370.0 119.034798 175.0 179.055496 144.0 193.957504 155.0 198.887497 105.0 243.980392 114.0 263.516693 107.0 293.333405 100.0 300.694885 128.0 361.260986 333.0 500.882294 125.0 523.313171 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333314 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 136.0522 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333314 SCANS=11775 57.033199 107.0 59.0126 600.0 60.913101 70.0 71.012497 669.0 73.352798 70.0 76.576599 78.0 76.718903 73.0 76.8927 79.0 85.028 497.0 85.404404 77.0 89.023102 508.0 95.012703 190.0 100.038902 86.0 101.023201 150.0 102.934898 60.0 108.020302 670.0 109.028 478.0 113.022903 999.0 119.033203 82.0 123.043602 291.0 127.836899 84.0 130.167099 77.0 135.043503 178.0 153.018005 314.0 153.054901 388.0 161.043503 170.0 173.636398 76.0 315.108093 527.0 318.775604 75.0 409.69751 94.0 477.172791 845.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333315 PEPMASS=316.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 181.1296 Da; putative annotation: N/A; putative formula: C11H19NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333315 SCANS=11776 58.028198 17.0 59.012402 91.0 78.957497 25.0 92.023697 32.0 96.958397 21.0 96.968002 75.0 114.017998 20.0 125.070099 14.0 127.049599 11.0 128.033493 38.0 135.029404 999.0 136.033295 11.0 143.080795 10.0 145.096405 113.0 147.027802 11.0 148.042007 16.0 168.041504 29.0 171.0392 32.0 171.075897 26.0 180.064606 81.0 183.0952 11.0 195.112 22.0 201.085999 11.0 201.105896 14.0 213.123093 13.0 220.295807 14.0 230.149399 11.0 242.078201 166.0 255.133102 12.0 256.128815 155.0 257.111603 22.0 272.158997 29.0 274.139099 56.0 286.102112 19.0 298.1409 40.0 299.122314 17.0 316.116791 23.0 316.149811 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333316 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098446_n:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333316 SCANS=11777 52.0173 73.0 53.394001 84.0 56.1175 82.0 59.012299 361.0 69.401299 84.0 71.012398 247.0 75.007401 100.0 76.488403 82.0 87.007202 156.0 89.023003 618.0 90.293297 80.0 96.958801 999.0 99.008003 77.0 100.779099 91.0 101.023201 411.0 113.023102 277.0 114.384399 80.0 119.033699 149.0 124.645798 106.0 148.008804 86.0 161.238693 95.0 221.066299 175.0 365.110992 148.0 449.787811 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333317 PEPMASS=538.892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 359.836 Da; putative annotation: N/A; putative formula: C11H4S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098463_n:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333317 SCANS=11778 55.188999 21.0 59.009701 26.0 59.012402 375.0 71.012398 462.0 73.028 206.0 83.012299 66.0 85.028 31.0 87.007301 91.0 89.023003 778.0 92.926498 417.0 94.923599 366.0 96.9207 50.0 97.027901 131.0 101.023003 750.0 111.054298 26.0 113.023003 379.0 115.038597 55.0 119.033203 198.0 125.023598 27.0 128.890701 46.0 130.887894 48.0 131.0336 62.0 140.916595 37.0 143.0336 228.0 144.868103 34.0 146.865997 29.0 150.885895 34.0 152.882797 53.0 158.843201 34.0 161.044403 634.0 175.183502 29.0 178.423798 35.0 179.055206 999.0 208.844406 52.0 210.841797 63.0 221.066498 416.0 228.842804 49.0 234.859406 114.0 236.856903 66.0 261.687988 36.0 263.077606 34.0 268.802887 64.0 270.797913 42.0 276.832214 31.0 296.840515 37.0 323.098389 62.0 341.108093 184.0 383.119995 854.0 503.162292 142.0 539.138123 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333318 PEPMASS=418.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 112.025 Da; putative annotation: N/A; putative formula: N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333318 SCANS=11779 128.037903 249.0 143.048203 313.0 167.052597 135.0 179.046799 105.0 210.092407 75.0 229.005905 79.0 229.016998 178.0 254.084 292.0 272.095215 664.0 288.063995 266.0 306.058105 46.0 306.085693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333319 PEPMASS=441.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 280.0559 Da; putative annotation: N/A; putative formula: C17H12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333319 SCANS=11780 71.008797 29.0 71.012604 560.0 72.991798 109.0 73.028297 159.0 83.012604 83.0 85.028397 278.0 87.007401 101.0 89.023201 621.0 96.958801 31.0 99.007797 152.0 99.043701 114.0 99.924599 118.0 101.0233 999.0 103.9188 113.0 104.927002 113.0 111.007698 301.0 113.0233 361.0 115.919403 36.0 116.927101 62.0 118.965103 27.0 119.033997 350.0 125.023499 149.0 128.034103 107.0 131.033707 71.0 135.065308 174.0 136.990601 31.0 141.0159 34.0 143.033798 115.0 144.957901 35.0 146.959595 35.0 147.029007 37.0 149.044495 34.0 159.028397 76.0 161.044693 731.0 167.0336 34.0 174.954803 66.0 179.034195 40.0 179.054993 107.0 191.0186 31.0 212.970901 27.0 213.001099 28.0 231.011505 235.0 251.113998 159.0 265.129608 581.0 297.118896 343.0 298.122711 36.0 315.072113 29.0 353.073395 32.0 397.171997 421.0 441.162109 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333320 PEPMASS=413.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 234.11 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:3971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333320 SCANS=11781 59.0135 999.0 60.6838 96.0 61.988098 185.0 65.302597 115.0 71.013802 925.0 72.993103 146.0 80.090897 99.0 83.013702 124.0 85.029404 187.0 89.0243 670.0 101.0243 848.0 102.731102 117.0 112.277901 109.0 113.0242 378.0 119.034302 503.0 146.966202 120.0 161.045303 233.0 179.056595 167.0 216.285507 412.0 251.113693 432.0 413.16449 949.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333321 PEPMASS=719.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 526.1932 Da; putative annotation: N/A; putative formula: C39H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333321 SCANS=11782 57.034901 23.0 59.014099 307.0 69.035004 53.0 71.014099 530.0 72.993401 101.0 73.0298 399.0 81.035202 35.0 83.014198 88.0 85.0299 387.0 87.009102 531.0 87.015999 26.0 89.024498 32.0 95.014297 41.0 96.960701 46.0 97.0299 179.0 99.009399 30.0 99.045303 17.0 101.024902 284.0 103.040802 60.0 111.0093 29.0 113.025002 999.0 115.004402 70.0 115.040802 38.0 125.025101 107.0 127.040802 22.0 129.020004 30.0 131.035706 250.0 133.545502 16.0 143.035797 80.0 155.035706 74.0 157.014801 146.0 161.046204 181.0 173.046402 351.0 173.184494 20.0 174.444397 16.0 175.005493 17.0 175.025497 745.0 175.054398 19.0 176.029297 21.0 203.057098 80.0 215.056 81.0 217.036102 40.0 259.048401 42.0 337.079712 44.0 557.173584 292.0 641.072021 17.0 641.190186 84.0 659.205017 50.0 718.568726 17.0 719.229492 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333322 PEPMASS=1097.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 922.2499 Da; putative annotation: N/A; putative formula: C47H42N10O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333322 SCANS=11783 57.035099 29.0 59.014198 111.0 63.6217 28.0 69.034897 54.0 71.014099 201.0 72.9935 93.0 73.0298 284.0 78.959297 79.0 83.014198 54.0 85.0298 515.0 85.036102 51.0 87.009102 999.0 89.025002 32.0 95.014297 68.0 96.960602 102.0 97.0299 168.0 99.009201 36.0 100.040901 60.0 101.024696 150.0 103.040703 120.0 108.766899 26.0 113.024902 999.0 113.034897 57.0 115.004303 125.0 125.025497 47.0 129.019806 55.0 131.035797 149.0 154.0522 45.0 157.014999 221.0 173.046402 272.0 175.025604 779.0 215.057404 88.0 216.052902 37.0 217.036301 352.0 357.688599 29.0 495.10199 67.0 537.111206 178.0 555.12561 56.0 699.159119 81.0 717.176208 105.0 759.18927 77.0 875.190613 123.0 917.208923 115.0 1095.765991 32.0 1097.260742 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333323 PEPMASS=763.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 614.2803 Da; putative annotation: N/A; putative formula: C33H34N12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_1:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333323 SCANS=11784 58.422401 100.0 59.012901 486.0 60.579201 103.0 61.343201 96.0 68.209503 119.0 71.012901 652.0 80.671501 119.0 85.028603 348.0 89.0233 999.0 113.023102 376.0 131.0336 203.0 136.041199 96.0 149.045105 351.0 153.055496 105.0 161.045395 202.0 224.994095 237.0 427.636108 107.0 613.598328 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333324 PEPMASS=447.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 164.0033 Da; putative annotation: N/A; putative formula: C8H5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:6156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333324 SCANS=11785 57.0331 20.0 59.012299 190.0 71.012299 31.0 75.007202 88.0 78.957497 18.0 85.027901 216.0 87.007301 28.0 89.022797 29.0 95.012199 76.0 99.007004 96.0 103.001999 51.0 107.048401 130.0 113.022697 711.0 114.026398 11.0 115.002296 14.0 117.017197 50.0 118.967903 85.0 129.017593 36.0 141.003799 11.0 141.014893 38.0 157.013306 24.0 175.022903 164.0 200.954193 41.0 201.023407 197.0 219.931198 32.0 257.013702 10.0 265.069702 20.0 282.953705 44.0 283.030487 41.0 283.080109 999.0 284.083588 26.0 301.982697 10.0 365.082092 223.0 365.192596 12.0 366.083801 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333325 PEPMASS=330.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 46.0783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_R:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333325 SCANS=11786 60.992401 11.0 63.961899 236.0 64.969803 182.0 79.956802 46.0 80.964699 26.0 106.980499 31.0 124.007004 35.0 139.993805 229.0 141.001694 728.0 142.004395 28.0 164.074997 289.0 165.078003 11.0 198.059402 768.0 199.062393 47.0 240.106003 118.0 258.117004 11.0 284.0961 999.0 285.099091 129.0 290.986389 24.0 310.993591 10.0 330.174713 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333326 PEPMASS=722.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 559.3849 Da; putative annotation: N/A; putative formula: C37H53NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333326 SCANS=11787 55.017899 50.0 57.033501 34.0 59.012699 683.0 62.272999 16.0 67.134399 14.0 70.0672 16.0 71.012703 694.0 73.028397 443.0 75.007599 26.0 79.673897 16.0 83.012703 108.0 85.028397 461.0 87.0075 24.0 89.023399 155.0 91.502098 15.0 94.120003 20.0 94.317101 16.0 95.012802 61.0 97.108398 20.0 99.007599 117.0 101.023399 999.0 103.039001 175.0 105.460602 17.0 113.023399 457.0 119.033897 63.0 129.018402 29.0 143.033905 66.0 145.049698 29.0 159.0289 121.0 161.044495 727.0 163.060303 84.0 176.5578 17.0 190.803101 20.0 220.0923 27.0 275.208588 17.0 276.932892 17.0 304.228607 17.0 438.286499 20.0 570.254089 25.0 576.390015 486.0 722.448181 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333327 PEPMASS=691.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 510.2829 Da; putative annotation: N/A; putative formula: C27H42O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333327 SCANS=11788 53.409401 14.0 57.033501 18.0 59.012798 490.0 70.088203 11.0 71.012703 278.0 73.028397 247.0 81.033401 20.0 83.012703 80.0 85.028397 120.0 87.007599 24.0 87.043999 15.0 89.0233 290.0 95.012802 23.0 97.028397 77.0 99.007797 17.0 101.0233 999.0 103.039001 94.0 107.422997 12.0 113.0233 246.0 115.038803 88.0 119.033897 133.0 125.023201 29.0 131.033905 38.0 135.0802 20.0 135.141403 12.0 143.033905 188.0 145.049606 28.0 159.029007 16.0 161.044403 409.0 163.060104 240.0 163.678101 12.0 183.138306 17.0 205.070801 158.0 216.713898 32.0 247.081406 185.0 265.091888 16.0 303.509491 20.0 337.238098 62.0 456.138306 13.0 481.279388 45.0 499.290894 128.0 501.32901 12.0 503.249115 41.0 515.614929 14.0 564.84552 12.0 597.301575 13.0 618.800171 14.0 627.34082 17.0 645.348389 467.0 690.668701 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333328 PEPMASS=656.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 153.0477 Da; putative annotation: N/A; putative formula: C5H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333328 SCANS=11789 71.014 156.0 73.030098 247.0 89.024399 120.0 97.027496 68.0 101.023697 337.0 113.023598 172.0 119.033699 25.0 143.034698 194.0 145.098999 112.0 161.045593 999.0 179.054398 620.0 221.065903 792.0 263.075897 75.0 305.083496 81.0 307.14801 162.0 323.094208 375.0 330.145813 168.0 341.107605 257.0 383.12381 499.0 425.13269 286.0 434.125397 193.0 485.157715 229.0 498.192291 52.0 503.157196 208.0 515.164978 815.0 545.167297 946.0 546.170593 108.0 596.188721 961.0 605.19397 228.0 656.164917 415.0 656.197571 178.0 656.238586 860.0 656.273315 830.0 656.315674 356.0 656.3396 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333329 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333329 SCANS=11790 58.995701 64.0 59.0135 135.0 67.888901 42.0 71.013702 129.0 72.993103 234.0 73.029404 35.0 85.029297 286.0 87.008499 41.0 89.0243 121.0 92.064598 50.0 95.013496 64.0 101.0065 59.0 101.0243 99.0 103.003799 182.0 107.050102 43.0 108.763802 39.0 112.228203 33.0 113.024399 999.0 119.097 35.0 129.019394 56.0 131.034897 102.0 133.014297 83.0 149.027496 85.0 151.040207 107.0 153.590805 31.0 157.013504 41.0 162.022903 98.0 175.024796 166.0 181.478302 33.0 193.035095 906.0 193.051498 54.0 195.039703 86.0 196.0439 94.0 327.07901 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333330 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_C12_721:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333330 SCANS=11791 51.956501 11.0 55.018101 83.0 57.033798 52.0 58.005199 12.0 59.013 999.0 59.0154 15.0 59.016102 28.0 69.033897 12.0 71.0131 701.0 71.016403 13.0 72.992203 38.0 73.028801 241.0 83.013298 102.0 85.023804 18.0 85.0289 255.0 87.008102 39.0 89.023804 345.0 89.060204 22.0 95.013603 31.0 97.028999 23.0 99.008301 91.0 101.024002 716.0 111.008698 19.0 113.0242 321.0 119.034698 161.0 129.018799 20.0 131.034897 16.0 143.034897 41.0 151.366898 10.0 159.029297 55.0 161.045303 407.0 168.369995 12.0 179.055893 23.0 191.093094 19.0 205.0354 13.0 251.113602 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333331 PEPMASS=650.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Reserpine (delta mass: 43.0094 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333331 SCANS=11792 83.048798 17.0 84.020203 29.0 97.0644 29.0 111.043999 16.0 123.0802 50.0 135.080307 24.0 147.018799 48.0 153.091003 40.0 180.011795 43.0 181.006699 121.0 182.014404 22.0 205.019394 16.0 208.006805 14.0 216.053101 40.0 223.017395 37.0 247.031204 20.0 248.021896 25.0 263.103912 31.0 274.051605 16.0 293.059998 17.0 296.083313 40.0 301.118988 18.0 317.060486 13.0 322.026611 37.0 330.080688 17.0 331.075989 22.0 337.08609 52.0 338.094391 80.0 339.103088 49.0 345.09079 15.0 353.117615 29.0 361.086395 28.0 362.106689 235.0 363.104492 13.0 375.101898 60.0 389.117889 51.0 417.110504 13.0 506.222504 22.0 516.204285 20.0 517.258423 38.0 542.209229 21.0 548.23291 33.0 557.231812 28.0 559.211182 13.0 561.227173 52.0 577.221313 15.0 589.257629 28.0 592.246277 76.0 607.269592 999.0 650.272522 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333332 PEPMASS=667.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 230.153 Da; putative annotation: N/A; putative formula: C13H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333332 SCANS=11793 93.033096 20.0 98.0233 11.0 107.048698 106.0 111.054901 15.0 112.026299 25.0 121.027901 17.0 127.049797 66.0 129.0905 17.0 133.027893 27.0 140.021301 229.0 155.044907 783.0 156.031494 10.0 161.0345 58.0 169.039398 20.0 174.041901 13.0 178.085999 12.0 192.065704 54.0 226.035995 10.0 227.0383 12.0 229.1427 12.0 245.093002 81.0 263.103485 19.0 275.115204 38.0 285.097412 11.0 301.093994 18.0 329.089508 39.0 437.146698 999.0 438.151886 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333333 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 266.152 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E1:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333333 SCANS=11794 51.051601 94.0 51.6698 92.0 59.013199 897.0 59.928101 97.0 66.482803 106.0 71.013397 800.0 73.029198 342.0 76.153099 99.0 83.013702 135.0 83.050201 171.0 85.029404 182.0 87.044502 136.0 89.0242 999.0 94.170097 102.0 99.009201 319.0 101.024803 497.0 111.045898 121.0 113.024902 226.0 115.040199 143.0 115.467102 105.0 119.0355 134.0 131.035706 115.0 131.223297 130.0 149.046295 304.0 161.046204 184.0 173.082108 255.0 187.098801 142.0 191.057205 141.0 206.549103 114.0 232.192902 115.0 405.973785 128.0 415.196686 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333334 PEPMASS=271.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 102.0303 Da; putative annotation: N/A; putative formula: H2N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333334 SCANS=11795 59.012501 40.0 61.986801 12.0 66.833702 10.0 68.027 10.0 74.004898 10.0 78.957497 517.0 88.462502 11.0 89.023102 26.0 96.968002 736.0 98.383202 11.0 109.027802 18.0 112.038696 27.0 114.054703 16.0 121.348297 13.0 123.043297 316.0 127.039101 11.0 132.267105 11.0 135.043793 12.0 137.920807 12.0 145.049393 35.0 145.097702 11.0 147.064407 31.0 151.038101 999.0 152.042099 35.0 160.058899 16.0 163.038696 48.0 168.905899 14.0 181.048294 62.0 189.032196 26.0 190.016602 19.0 194.020706 18.0 210.884399 12.0 210.904007 40.0 210.921005 23.0 211.999893 14.0 222.343002 14.0 227.140701 12.0 228.005203 135.0 228.930405 24.0 252.916306 97.0 252.942001 20.0 254.084396 27.0 270.923401 77.0 271.047302 45.0 271.0784 28.0 271.129791 18.0 271.2258 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333335 PEPMASS=600.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Violaceic acid (delta mass: 313.2756 Da; putative annotation: N/A; putative formula: C16H36N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333335 SCANS=11796 58.6782 10.0 59.012299 87.0 60.015598 14.0 71.012299 14.0 81.4189 11.0 85.028 17.0 121.027802 13.0 123.007103 13.0 136.015701 54.0 137.023193 999.0 138.026398 329.0 138.036499 18.0 159.005493 35.0 163.060104 18.0 166.393295 10.0 181.070801 145.0 182.074203 34.0 183.044098 26.0 184.048096 18.0 190.995407 43.0 203.128204 207.0 204.131897 120.0 206.112305 14.0 211.039307 177.0 212.042694 148.0 227.035706 16.0 228.039703 39.0 229.0466 18.0 241.051498 14.0 242.053894 20.0 243.065796 146.0 244.069504 134.0 255.029694 209.0 256.032898 211.0 283.057892 48.0 284.061707 25.0 287.056091 800.0 288.059387 864.0 295.963898 14.0 299.019012 19.0 303.611694 12.0 309.038086 347.0 310.041412 368.0 327.049408 18.0 328.052612 16.0 332.426697 13.0 532.108215 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333336 PEPMASS=883.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 702.3974 Da; putative annotation: N/A; putative formula: C52H50N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333336 SCANS=11797 59.012402 999.0 67.562798 35.0 71.012398 544.0 73.028099 160.0 82.886803 32.0 83.012398 62.0 85.028099 226.0 87.007401 61.0 89.022903 645.0 97.028297 41.0 99.007301 41.0 101.023102 964.0 103.038696 138.0 112.984703 69.0 113.023102 331.0 115.038597 75.0 119.033699 419.0 125.023003 60.0 131.033997 141.0 131.162506 32.0 143.033798 276.0 145.049194 41.0 161.043793 73.0 163.059998 231.0 176.779999 39.0 179.055496 43.0 205.071198 111.0 313.001587 37.0 622.206116 39.0 737.413574 65.0 883.466187 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333337 PEPMASS=569.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 375.9621 Da; putative annotation: N/A; putative formula: C15H5O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333337 SCANS=11798 79.955902 29.0 96.958801 46.0 134.036102 106.0 137.023697 13.0 149.059692 137.0 178.026306 197.0 193.049896 999.0 229.018204 11.0 235.976501 10.0 273.008087 210.0 489.053101 11.0 569.009277 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333338 PEPMASS=707.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 516.0913 Da; putative annotation: N/A; putative formula: C25H24O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC3:scan:6076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333338 SCANS=11799 72.991402 25.0 85.027901 120.0 96.958504 139.0 101.022301 10.0 111.007301 999.0 129.017807 78.0 135.044098 15.0 154.997299 205.0 173.007996 641.0 179.033997 55.0 191.0186 373.0 353.050415 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333339 PEPMASS=1041.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 532.2772 Da; putative annotation: N/A; putative formula: C32H42N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333339 SCANS=11800 56.5877 31.0 78.959198 20.0 152.995804 175.0 171.006897 10.0 227.032394 54.0 245.042206 13.0 281.248688 999.0 509.288605 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333340 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 198.0294 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:4938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333340 SCANS=11801 52.184299 30.0 54.3596 27.0 55.071602 27.0 59.013199 306.0 62.657902 32.0 69.678101 26.0 71.013397 426.0 72.833397 35.0 72.992599 109.0 73.029099 72.0 74.400398 30.0 85.029099 116.0 87.0084 87.0 89.0242 366.0 95.014198 31.0 101.024498 223.0 113.024498 130.0 115.039803 43.0 119.035004 148.0 131.034698 50.0 133.050705 307.0 153.016403 49.0 155.032593 66.0 161.046097 52.0 173.041595 50.0 179.055603 339.0 221.066895 153.0 281.088196 75.0 295.103302 999.0 317.085114 663.0 377.083893 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333341 PEPMASS=619.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 324.1415 Da; putative annotation: N/A; putative formula: C13H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333341 SCANS=11802 54.121498 39.0 56.053398 38.0 56.549301 42.0 58.525799 47.0 59.0131 90.0 61.055302 40.0 61.708698 39.0 71.013298 95.0 72.072601 42.0 72.115196 45.0 72.291702 56.0 77.504898 45.0 82.387398 40.0 83.049797 345.0 89.0242 106.0 92.591698 54.0 96.969398 88.0 98.682602 45.0 101.0243 126.0 108.842697 55.0 110.153297 54.0 112.985603 179.0 113.024498 81.0 115.0765 572.0 127.880501 55.0 129.0923 439.0 130.576508 43.0 137.066696 43.0 139.076294 100.0 151.547897 45.0 152.359802 46.0 157.087204 121.0 164.213501 55.0 169.014801 51.0 189.091995 999.0 190.095505 151.0 203.235703 55.0 295.133911 859.0 296.137085 207.0 304.870911 68.0 432.451691 59.0 567.023621 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333342 PEPMASS=357.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 148.0509 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:5903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333342 SCANS=11803 57.033501 56.0 59.012798 36.0 71.012802 19.0 75.007599 41.0 83.012901 18.0 84.020599 21.0 85.0159 18.0 85.028397 999.0 85.044502 14.0 86.031601 24.0 87.007698 23.0 89.023201 21.0 96.008102 12.0 101.023399 22.0 103.002602 21.0 111.007698 43.0 113.0345 16.0 115.002701 10.0 128.034302 47.0 129.018295 127.0 131.045197 11.0 147.028793 147.0 165.054794 39.0 173.007599 25.0 191.018799 337.0 209.029495 32.0 226.035294 22.0 357.105286 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333343 PEPMASS=492.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 313.1605 Da; putative annotation: N/A; putative formula: C10H19N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333343 SCANS=11804 57.034401 93.0 59.013901 999.0 62.989399 82.0 68.995697 451.0 71.013802 641.0 73.029503 243.0 85.029602 218.0 89.0243 342.0 91.458099 272.0 91.463898 207.0 100.933296 153.0 101.024399 395.0 102.028198 104.0 109.397301 91.0 112.986 101.0 117.034698 204.0 119.0504 154.0 128.467102 107.0 133.755295 102.0 161.045502 240.0 164.043594 170.0 165.092606 250.0 166.095901 370.0 189.644394 106.0 292.927185 118.0 297.119812 140.0 315.182098 405.0 425.207489 133.0 446.212006 148.0 447.225189 582.0 467.969788 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333344 PEPMASS=529.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 222.0804 Da; putative annotation: N/A; putative formula: C7H10N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333344 SCANS=11805 71.011803 86.0 71.012398 132.0 71.012901 126.0 89.0215 231.0 89.022301 398.0 89.023102 511.0 89.023903 392.0 89.024696 228.0 101.021103 157.0 101.022003 291.0 101.023003 411.0 101.024002 353.0 101.024902 213.0 113.021698 95.0 113.022903 143.0 113.024002 134.0 119.031799 112.0 119.032997 179.0 119.034302 181.0 119.0355 115.0 143.031296 105.0 143.032898 173.0 143.034607 183.0 143.036194 118.0 161.038101 87.0 161.039993 304.0 161.042007 610.0 161.0439 922.0 161.045898 875.0 161.047806 549.0 161.049698 247.0 179.048004 109.0 179.050201 374.0 179.052505 699.0 179.054794 999.0 179.057007 874.0 179.059296 533.0 179.0616 218.0 221.059906 220.0 221.063004 383.0 221.066101 501.0 221.069199 391.0 221.072296 227.0 263.071991 106.0 263.075989 157.0 263.080109 147.0 263.084106 92.0 281.082397 93.0 281.086792 136.0 281.091309 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333345 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333345 SCANS=11806 61.987801 16.0 65.002602 61.0 68.997704 38.0 83.013298 16.0 89.002701 16.0 93.034401 32.0 95.014 22.0 97.029503 52.0 107.013901 22.0 109.029404 95.0 120.996201 16.0 121.029404 66.0 123.045303 224.0 124.016602 332.0 125.024597 23.0 136.016403 19.0 137.024506 34.0 138.032104 26.0 139.040207 868.0 149.024506 367.0 149.995605 20.0 151.003799 151.0 151.039795 59.0 152.011398 142.0 164.011398 32.0 165.019394 563.0 166.0271 93.0 167.035004 999.0 177.019302 44.0 178.998596 146.0 181.050293 30.0 191.035095 36.0 193.014297 317.0 195.030106 124.0 201.019897 17.0 211.039505 26.0 212.047104 15.0 240.042999 21.0 255.031006 15.0 256.036987 55.0 284.032104 40.0 289.071808 633.0 299.056 263.0 299.147888 18.0 317.066711 772.0 329.088287 132.0 341.051392 25.0 356.073792 17.0 461.108002 38.0 479.122314 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333346 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:10927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333346 SCANS=11807 52.357399 87.0 59.013199 999.0 60.678398 109.0 65.153198 97.0 71.013199 470.0 71.3255 113.0 73.028999 325.0 85.028999 141.0 89.024002 946.0 91.913696 293.0 101.0242 999.0 102.523102 109.0 103.040001 447.0 106.393402 113.0 112.985199 142.0 113.0242 283.0 119.034897 380.0 125.024696 192.0 130.633804 132.0 131.035004 484.0 143.034607 258.0 145.050995 182.0 157.181595 114.0 163.061203 717.0 165.0849 119.0 169.014008 340.0 175.404602 114.0 205.071396 277.0 211.133499 711.0 212.136902 238.0 213.149704 284.0 253.093704 142.0 300.999207 197.0 315.179993 154.0 330.142914 217.0 332.354614 138.0 343.15741 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333347 PEPMASS=241.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333347 SCANS=11808 95.013802 13.0 111.009003 17.0 111.045303 16.0 123.008904 308.0 127.003998 15.0 136.988007 17.0 138.032303 417.0 139.003494 19.0 141.019394 22.0 147.908203 15.0 147.917404 18.0 147.927399 20.0 147.936798 14.0 153.019394 16.0 153.055801 240.0 154.026993 11.0 166.998596 290.0 181.014008 12.0 182.022095 483.0 197.045593 981.0 197.061295 16.0 197.118195 41.0 197.129501 21.0 202.078796 186.0 202.095901 46.0 202.100693 27.0 241.0354 999.0 241.049698 16.0 241.056793 14.0 241.071594 24.0 241.107895 59.0 241.120102 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333348 PEPMASS=965.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 300.1011 Da; putative annotation: N/A; putative formula: C18H12N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333348 SCANS=11809 71.013397 197.0 76.289902 41.0 85.029503 154.0 89.024597 97.0 92.0476 177.0 95.013901 88.0 101.024597 52.0 103.567497 30.0 113.024597 999.0 119.017197 59.0 119.035103 33.0 137.040802 670.0 143.035004 41.0 161.045502 500.0 165.718307 40.0 173.555206 32.0 179.056 190.0 198.881393 33.0 208.183701 39.0 224.491302 36.0 251.960098 37.0 292.462891 35.0 341.108887 334.0 503.160004 213.0 665.215271 429.0 827.26947 935.0 965.32373 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333349 PEPMASS=257.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hepta-1,3-dienyl)hexanedioic acid (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060078:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333349 SCANS=11810 131.448105 12.0 131.467407 20.0 131.478302 38.0 131.485596 20.0 131.490295 26.0 131.496994 17.0 131.516602 14.0 146.037506 20.0 159.044907 70.0 177.128403 606.0 178.131607 50.0 181.123199 13.0 187.039993 49.0 195.139008 999.0 195.175995 18.0 196.142303 91.0 207.1026 30.0 211.133698 60.0 213.1492 25.0 221.118103 16.0 225.113007 17.0 239.128601 381.0 240.131897 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333350 PEPMASS=833.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 654.3466 Da; putative annotation: N/A; putative formula: C44H50N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333350 SCANS=11811 50.187302 93.0 50.9767 103.0 59.013 957.0 60.102299 110.0 63.0578 111.0 71.0131 688.0 73.418602 130.0 85.028801 274.0 87.008499 119.0 89.023903 423.0 101.024101 684.0 113.0243 346.0 119.034798 299.0 125.024902 189.0 140.808304 133.0 143.035706 173.0 146.662094 135.0 161.046005 133.0 163.363693 145.0 179.055695 255.0 203.918793 141.0 221.067505 190.0 413.392914 168.0 423.980408 132.0 671.346497 234.0 823.264221 184.0 833.399719 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333351 PEPMASS=879.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 700.3513 Da; putative annotation: N/A; putative formula: C44H48N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333351 SCANS=11812 50.119701 109.0 51.021702 111.0 59.0131 792.0 62.778702 99.0 71.013199 532.0 72.7855 109.0 85.028702 242.0 89.024101 361.0 101.0243 474.0 113.024399 247.0 119.034798 181.0 128.373901 131.0 130.315506 122.0 144.147995 118.0 178.345596 129.0 179.055893 274.0 221.0672 238.0 271.431396 136.0 286.490112 134.0 453.812805 181.0 646.992981 159.0 833.397217 999.0 866.968079 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333352 PEPMASS=999.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 642.3573 Da; putative annotation: N/A; putative formula: C28H54N2O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:5581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333352 SCANS=11813 63.479 11.0 66.095497 10.0 89.079597 12.0 191.108795 25.0 245.091095 11.0 261.150604 36.0 263.23941 14.0 313.219086 68.0 339.197998 415.0 357.16449 12.0 357.208588 999.0 619.369873 22.0 641.351013 38.0 737.405884 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333353 PEPMASS=261.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 123.9352 Da; putative annotation: N/A; putative formula: CHO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC2_2:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333353 SCANS=11814 52.675701 209.0 65.101898 201.0 78.420197 277.0 79.957802 330.0 121.030296 302.0 122.038696 311.0 137.062103 952.0 154.315903 269.0 162.561295 254.0 181.052094 791.0 193.987396 255.0 261.006897 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333354 PEPMASS=315.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NL3680000 - 40.0 eV (delta mass: 128.9835 Da; putative annotation: N/A; putative formula: CN5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_79:scan:25644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333354 SCANS=11815 186.054398 409.0 199.025894 361.0 199.030396 484.0 227.057999 519.0 245.037292 413.0 271.048492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333355 PEPMASS=986.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 793.4011 Da; putative annotation: N/A; putative formula: C40H55N7O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-SA3-CC:scan:7161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333355 SCANS=11816 71.012199 223.0 72.015602 26.0 72.991501 764.0 73.027802 31.0 73.994904 48.0 75.007202 136.0 85.027901 337.0 86.031303 33.0 87.007103 65.0 89.022797 105.0 92.106598 31.0 92.112602 19.0 95.012299 85.0 99.007301 70.0 101.023003 115.0 103.002197 155.0 105.017899 268.0 106.021004 23.0 113.023003 999.0 113.031097 26.0 114.026497 134.0 116.981499 20.0 117.017998 21.0 129.018005 68.0 131.033905 86.0 133.012894 69.0 157.013 54.0 161.008102 419.0 162.011795 46.0 163.023804 34.0 175.023895 193.0 176.027893 32.0 177.039597 23.0 193.0345 790.0 194.037903 108.0 205.034607 16.0 249.024902 31.0 423.287994 20.0 424.296906 17.0 468.321503 21.0 485.329315 30.0 486.3302 34.0 600.365295 37.0 618.378723 16.0 648.345276 20.0 662.362976 16.0 823.39563 52.0 824.397095 429.0 880.377625 33.0 986.405579 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333356 PEPMASS=475.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 290.1424 Da; putative annotation: N/A; putative formula: C12H18N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333356 SCANS=11817 96.007698 14.0 124.039001 23.0 125.024002 12.0 128.035797 127.0 129.1017 60.0 140.076294 25.0 141.067398 100.0 141.101898 17.0 146.046906 46.0 149.0327 43.0 167.079697 72.0 177.071701 28.0 185.056793 421.0 221.057602 42.0 224.061996 21.0 226.121597 53.0 227.104202 100.0 228.098694 32.0 229.082504 265.0 237.051895 43.0 240.138 43.0 244.103699 11.0 250.151398 33.0 257.125092 34.0 265.043213 142.0 282.065308 12.0 294.14389 54.0 295.1008 48.0 325.132996 13.0 327.088104 95.0 328.149292 51.0 341.140991 26.0 356.144806 40.0 387.15979 69.0 395.158386 28.0 395.193207 42.0 413.164307 28.0 415.144287 221.0 431.174988 29.0 439.118195 59.0 457.099487 45.0 457.150787 60.0 457.194214 999.0 475.111206 76.0 475.140198 15.0 475.175995 46.0 475.200012 260.0 475.217896 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333357 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333357 SCANS=11818 59.0126 63.0 61.542599 26.0 63.902401 27.0 70.3209 29.0 70.867798 60.0 71.012398 107.0 72.991798 51.0 75.007401 38.0 85.028297 160.0 87.007202 56.0 93.033203 86.0 95.012604 39.0 96.330803 31.0 96.7799 43.0 109.027901 152.0 113.023201 37.0 121.028297 42.0 122.035698 35.0 123.043701 182.0 125.023003 70.0 139.038696 49.0 151.038803 105.0 167.033707 535.0 169.013199 85.0 173.044098 67.0 191.055099 669.0 339.415314 32.0 343.066895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333358 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333358 SCANS=11819 51.389198 25.0 53.944801 23.0 57.033199 44.0 59.012501 260.0 60.4884 24.0 69.033302 69.0 69.4245 151.0 71.012497 250.0 72.991699 28.0 75.007401 347.0 77.838303 22.0 85.028397 58.0 87.007401 42.0 96.776001 23.0 96.781502 55.0 99.0075 106.0 123.007202 23.0 129.017807 108.0 137.059601 31.0 139.112701 29.0 151.039307 41.0 153.091293 35.0 177.039307 214.0 183.101593 162.0 189.812897 27.0 213.057007 25.0 299.092896 41.0 315.089203 24.0 317.103088 37.0 361.055786 52.0 361.09491 101.0 361.151306 999.0 361.220093 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333359 PEPMASS=439.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 112.0157 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333359 SCANS=11820 64.667198 67.0 68.868599 80.0 68.9953 331.0 75.152397 88.0 75.252502 75.0 79.295998 77.0 82.240097 78.0 83.049797 439.0 83.648697 89.0 86.459801 80.0 91.548897 78.0 91.912201 83.0 99.040497 88.0 104.753799 88.0 105.232597 86.0 106.167702 86.0 109.029404 138.0 110.231697 80.0 110.9757 607.0 112.985603 999.0 121.029503 442.0 138.625198 86.0 174.032501 328.0 174.955994 198.0 175.040405 157.0 198.459305 94.0 205.086594 602.0 237.211105 110.0 241.087494 103.0 245.388306 99.0 246.040604 138.0 263.328308 87.0 270.464386 90.0 286.052612 100.0 322.803894 89.0 327.123505 524.0 364.995087 111.0 376.221588 115.0 397.018707 136.0 439.140503 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333360 PEPMASS=445.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333360 SCANS=11821 54.066601 39.0 58.234798 43.0 58.3545 39.0 59.013199 242.0 65.3293 44.0 68.223503 45.0 71.013298 276.0 79.619301 45.0 83.927803 45.0 85.0289 66.0 89.024101 579.0 91.039703 96.0 101.024101 191.0 106.078598 48.0 112.985497 61.0 113.0242 86.0 119.034698 85.0 121.029297 63.0 131.034698 108.0 146.961105 110.0 149.045395 207.0 153.236298 53.0 154.022003 51.0 158.978699 78.0 165.671494 49.0 174.955795 999.0 189.0923 83.0 209.117706 81.0 228.460403 52.0 242.943497 160.0 300.026398 276.0 301.034912 145.0 309.937592 67.0 327.217987 206.0 356.677185 58.0 427.407898 59.0 433.541687 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333361 PEPMASS=685.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 343.9611 Da; putative annotation: N/A; putative formula: C12H4N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333361 SCANS=11822 59.012402 396.0 60.015701 16.0 61.9869 31.0 71.012199 90.0 78.957603 27.0 84.989403 26.0 89.022903 181.0 90.026398 19.0 96.920898 56.0 101.022903 97.0 113.022697 47.0 115.038696 71.0 116.970901 19.0 118.968201 25.0 119.033302 96.0 121.028503 138.0 141.016098 26.0 143.033997 74.0 152.995193 75.0 161.0448 50.0 171.1017 31.0 179.055603 336.0 180.058701 89.0 195.138107 17.0 213.654602 22.0 221.118301 48.0 253.217407 118.0 255.231995 150.0 260.929688 17.0 279.233185 117.0 281.247894 212.0 282.252686 51.0 283.265198 272.0 284.267395 133.0 299.203186 56.0 303.232086 69.0 311.170288 20.0 327.234802 18.0 341.108185 999.0 342.111389 727.0 342.225311 21.0 343.112701 544.0 343.221313 84.0 381.232513 54.0 389.210297 25.0 403.260803 24.0 405.223602 265.0 425.256104 16.0 595.124878 51.0 632.483215 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333362 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G9_252:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333362 SCANS=11823 55.018101 22.0 57.033699 20.0 59.013199 578.0 71.009598 13.0 71.013298 179.0 72.9925 13.0 73.028999 82.0 83.013397 19.0 85.029297 90.0 89.0242 113.0 95.013802 14.0 99.008598 26.0 101.0243 331.0 113.024597 93.0 119.034698 43.0 131.035004 17.0 131.082596 12.0 133.050705 247.0 133.060593 15.0 143.034698 17.0 159.029999 14.0 161.045502 91.0 173.104797 14.0 193.072006 45.0 295.103485 999.0 335.095795 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333363 PEPMASS=586.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 162.0539 Da; putative annotation: N/A; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:3323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333363 SCANS=11824 78.959297 65.0 128.036102 41.0 140.011703 12.0 152.994904 100.0 196.036606 113.0 214.048904 11.0 227.201004 999.0 268.059692 10.0 424.247314 292.0 586.304382 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333364 PEPMASS=465.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 244.071 Da; putative annotation: N/A; putative formula: C18H12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_500:scan:6687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333364 SCANS=11825 67.005302 17.0 73.065498 33.0 91.910698 28.0 103.919701 15.0 121.029503 999.0 146.923203 25.0 147.008804 191.0 153.936203 14.0 165.019394 183.0 169.121002 144.0 187.001602 87.0 190.998398 25.0 217.082397 19.0 221.082001 869.0 268.956207 14.0 317.138397 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333365 PEPMASS=455.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PharmaGSID_48518 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_503:scan:7003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333365 SCANS=11826 53.516998 10.0 57.198898 13.0 58.2644 12.0 65.222 14.0 77.147499 13.0 78.918602 491.0 85.137604 12.0 97.011597 26.0 106.996399 24.0 125.006699 999.0 143.700699 11.0 213.964005 28.0 215.9263 11.0 215.946701 330.0 244.023697 20.0 307.988312 21.0 323.219788 13.0 366.468414 15.0 387.912109 736.0 387.962585 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333366 PEPMASS=403.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 210.1262 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333366 SCANS=11827 50.3741 40.0 53.643398 45.0 57.0331 140.0 59.009701 52.0 59.012501 907.0 71.012398 620.0 72.991699 384.0 73.028 119.0 75.007301 701.0 79.955704 66.0 83.012398 105.0 85.028 999.0 87.007103 331.0 89.023003 237.0 91.794098 81.0 95.012497 123.0 96.958504 88.0 99.007103 165.0 101.022499 85.0 103.002197 168.0 113.023102 937.0 113.4468 56.0 115.002296 65.0 116.010201 114.0 117.017998 85.0 123.992699 48.0 129.018204 86.0 131.034698 58.0 135.2939 65.0 149.990097 56.0 157.012695 52.0 165.127396 198.0 167.106705 105.0 175.024002 74.0 193.0345 154.0 195.5681 62.0 209.117599 92.0 227.127899 472.0 323.207214 82.0 345.154694 66.0 403.1539 704.0 403.205109 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333367 PEPMASS=246.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 76.0123 Da; putative annotation: N/A; putative formula: CH4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333367 SCANS=11828 65.0019 362.0 70.697197 68.0 70.7005 57.0 94.638802 30.0 94.908203 37.0 96.502899 34.0 121.641602 35.0 122.023399 49.0 131.446503 39.0 138.749603 36.0 142.028305 81.0 146.023605 46.0 146.586197 38.0 170.0233 298.0 184.143494 45.0 187.026703 52.0 188.035004 52.0 202.049805 999.0 228.094299 48.0 237.826202 37.0 246.0401 486.0 246.107697 66.0 246.142395 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333368 PEPMASS=703.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 454.1798 Da; putative annotation: N/A; putative formula: C17H30N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333368 SCANS=11829 120.0112 154.0 128.034805 675.0 162.058304 45.0 171.076599 690.0 179.044998 236.0 206.042206 101.0 215.067596 155.0 231.0401 321.0 249.055496 999.0 249.070206 111.0 703.193176 93.0 703.28302 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333369 PEPMASS=667.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 506.3606 Da; putative annotation: N/A; putative formula: C30H50O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333369 SCANS=11830 55.017601 73.0 57.0331 49.0 58.004501 17.0 59.012501 380.0 60.9916 48.0 71.012398 850.0 72.991699 88.0 73.028 300.0 75.007004 17.0 83.012398 166.0 85.023003 23.0 85.028099 444.0 85.999199 35.0 87.007401 41.0 89.022903 137.0 91.796204 28.0 91.8022 46.0 95.012398 79.0 97.028099 18.0 99.007401 147.0 101.016098 26.0 101.023003 999.0 101.029999 23.0 109.027901 71.0 111.0075 30.0 113.023102 431.0 119.033699 52.0 125.023003 30.0 129.018005 26.0 131.033005 19.0 133.028198 37.0 134.036102 20.0 135.034393 22.0 135.0439 333.0 136.046906 24.0 137.022903 19.0 143.033798 29.0 149.023102 19.0 159.028702 99.0 159.041794 24.0 160.016098 19.0 161.023605 122.0 161.044296 217.0 177.017395 22.0 179.034195 105.0 197.044403 43.0 269.082306 24.0 443.353394 30.0 605.398926 32.0 667.407715 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333370 PEPMASS=618.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 457.8651 Da; putative annotation: N/A; putative formula: C11H15O2P9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank02_neg:scan:4848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333370 SCANS=11831 59.013401 226.0 62.137299 33.0 62.162899 33.0 65.546501 34.0 69.906097 40.0 70.363197 38.0 71.013496 582.0 71.329201 37.0 72.164101 38.0 73.029297 202.0 77.858498 37.0 80.631897 36.0 80.895897 44.0 83.644501 37.0 84.121597 35.0 85.029404 154.0 85.213303 34.0 89.024399 87.0 99.008797 51.0 101.024399 599.0 113.0243 431.0 116.907204 67.0 117.902702 43.0 118.903999 203.0 120.901001 50.0 131.216904 37.0 143.035202 80.0 157.411102 40.0 159.0298 153.0 161.037903 72.0 161.045502 999.0 161.052704 67.0 187.470703 48.0 189.040298 227.0 208.022202 76.0 225.957794 35.0 226.197601 42.0 272.342285 49.0 308.952393 121.0 417.169006 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333371 PEPMASS=475.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 296.1417 Da; putative annotation: N/A; putative formula: C11H26N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A1:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333371 SCANS=11832 54.232498 63.0 59.013199 284.0 59.955101 72.0 61.268799 82.0 62.024399 60.0 66.123497 58.0 71.013298 205.0 84.423302 79.0 85.007103 95.0 89.024002 135.0 97.077301 95.0 99.044899 122.0 101.024002 100.0 107.870598 78.0 181.765396 72.0 244.043396 88.0 248.228302 79.0 282.954712 81.0 295.134003 135.0 313.144104 239.0 475.197205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333372 PEPMASS=1101.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PG 30:0 (delta mass: 408.2285 Da; putative annotation: N/A; putative formula: C20H41O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22MINUS_NEG:scan:5998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333372 SCANS=11833 76.512497 12.0 77.052696 37.0 78.959099 105.0 90.109497 12.0 152.995895 331.0 171.007202 33.0 213.186203 47.0 227.031998 18.0 227.179199 14.0 227.201599 999.0 253.216995 27.0 255.232895 382.0 269.211304 30.0 325.183807 60.0 391.225586 29.0 407.221588 90.0 465.264709 20.0 483.276398 38.0 693.471619 663.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333373 PEPMASS=647.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.1511 Da; putative annotation: N/A; putative formula: C17H29N2O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333373 SCANS=11834 59.012199 227.0 59.0126 371.0 59.0131 457.0 59.0135 333.0 59.013901 173.0 71.012001 233.0 71.012604 514.0 71.013199 837.0 71.013702 996.0 71.014297 706.0 71.0149 365.0 85.028603 152.0 85.029404 168.0 85.030098 134.0 89.0224 171.0 89.023201 303.0 89.023903 419.0 89.024696 352.0 89.025497 199.0 101.021797 182.0 101.022797 391.0 101.023804 618.0 101.024696 649.0 101.025703 420.0 101.026604 196.0 113.022102 131.0 113.0233 267.0 113.024399 268.0 113.025597 164.0 119.032402 160.0 119.0336 278.0 119.034897 333.0 119.036102 234.0 179.051102 340.0 179.053299 665.0 179.055603 999.0 179.057907 948.0 179.060196 590.0 179.062393 259.0 221.060699 268.0 221.063797 454.0 221.066895 526.0 221.070099 364.0 221.073196 186.0 323.094391 134.0 323.099915 149.0 383.111115 239.0 383.118195 349.0 383.125305 303.0 383.132385 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333374 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 9.9833 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333374 SCANS=11835 65.997101 203.0 70.0336 193.0 70.037201 208.0 74.429001 91.0 94.028603 233.0 96.7798 123.0 97.495201 97.0 120.0438 110.0 122.059799 765.0 136.038895 250.0 138.053894 92.0 148.038605 164.0 148.075302 323.0 149.046799 567.0 164.070602 999.0 174.424896 94.0 176.562195 88.0 181.036301 261.0 192.027802 149.0 192.065399 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333375 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333375 SCANS=11836 57.033501 97.0 59.012699 143.0 68.363503 58.0 69.033302 97.0 70.730202 73.0 71.012703 118.0 72.992203 112.0 73.028397 174.0 75.007797 934.0 85.028503 338.0 87.007698 224.0 89.0233 71.0 95.013298 67.0 97.028 87.0 101.023201 181.0 111.007202 203.0 111.0439 82.0 113.023003 122.0 120.3731 60.0 121.029198 93.0 124.074898 64.0 127.0877 72.0 129.018402 123.0 138.055099 157.0 140.070801 87.0 152.070801 88.0 192.102707 98.0 208.096298 99.0 220.195099 259.0 220.221298 150.0 251.103302 179.0 261.122894 178.0 279.093811 165.0 279.128906 151.0 294.749512 72.0 323.080597 196.0 323.122986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333376 PEPMASS=314.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 121.0165 Da; putative annotation: 5-Hydroxynicotinic acid; putative formula: C6H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333376 SCANS=11837 51.5298 40.0 52.0434 38.0 53.412701 34.0 54.883301 33.0 57.032799 34.0 59.012501 274.0 60.673698 38.0 67.012497 39.0 71.012299 76.0 72.9916 166.0 73.028 59.0 73.890503 38.0 75.007301 44.0 76.884598 40.0 81.479202 41.0 85.027901 248.0 89.022903 88.0 94.028297 897.0 95.012299 66.0 98.245697 43.0 101.023003 93.0 103.002296 116.0 108.333 60.0 113.022903 352.0 131.020905 42.0 136.037994 55.0 138.010193 30.0 138.018402 999.0 138.054703 91.0 143.044495 70.0 193.033905 150.0 211.470306 46.0 234.078201 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333377 PEPMASS=473.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 132.0414 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333377 SCANS=11838 59.012699 306.0 61.987301 249.0 67.110497 184.0 67.134201 198.0 71.013 286.0 89.023499 999.0 92.843201 205.0 101.023399 482.0 113.023499 482.0 119.033997 297.0 130.647903 203.0 131.033997 212.0 149.045395 270.0 188.640701 243.0 221.065903 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333378 PEPMASS=575.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 412.174 Da; putative annotation: Phenethyl rutinoside; putative formula: C20H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333378 SCANS=11839 57.033001 17.0 59.012501 878.0 71.008499 14.0 71.012398 263.0 72.9916 33.0 73.028099 416.0 75.007301 17.0 81.069504 26.0 83.012299 18.0 83.049004 11.0 85.028198 141.0 87.007401 83.0 87.043701 58.0 89.023102 416.0 97.028397 16.0 99.007797 12.0 99.0439 81.0 101.023102 999.0 103.038803 389.0 113.023201 27.0 113.059303 12.0 115.038803 244.0 119.033699 172.0 125.023102 53.0 127.039001 59.0 131.033798 207.0 143.033997 359.0 145.049393 138.0 150.067505 12.0 151.039505 14.0 161.024307 10.0 161.132599 418.0 163.060303 790.0 165.054901 11.0 175.096802 91.0 187.097595 12.0 187.112106 52.0 203.091995 11.0 205.071396 542.0 205.123001 657.0 209.080002 23.0 249.113403 565.0 265.094299 17.0 444.17981 10.0 531.247375 17.0 575.23761 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333379 PEPMASS=541.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.1571 Da; putative annotation: 2-Methylbut-3-en-2-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C16H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333379 SCANS=11840 59.012501 481.0 61.9869 53.0 71.012398 586.0 72.000801 48.0 72.991402 50.0 73.028 83.0 77.411697 38.0 78.565903 40.0 83.012604 55.0 85.027901 144.0 87.0075 74.0 89.023003 999.0 91.797997 106.0 95.012199 67.0 99.0075 59.0 101.023003 681.0 109.027397 47.0 113.023102 384.0 119.0336 460.0 125.022598 48.0 131.033798 66.0 135.043594 90.0 139.074905 46.0 143.033997 101.0 157.085602 60.0 161.023193 52.0 161.044403 162.0 179.033798 105.0 179.055405 211.0 221.066498 194.0 275.085999 47.0 291.516113 43.0 326.562897 49.0 404.703613 52.0 409.212311 61.0 409.274109 43.0 413.746399 52.0 463.181213 148.0 463.497192 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333380 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 402.1319 Da; putative annotation: Rhaponticin; putative formula: C21H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096864_n:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333380 SCANS=11841 56.095299 74.0 57.537701 75.0 59.012501 406.0 63.512798 73.0 68.845398 72.0 71.012299 233.0 85.027802 141.0 89.023003 330.0 101.023102 209.0 113.0233 106.0 120.327103 79.0 138.031204 140.0 139.002808 97.0 151.895599 82.0 153.054794 236.0 164.048706 82.0 175.096695 99.0 275.326996 93.0 278.840088 89.0 355.120087 95.0 359.11441 259.0 373.130005 126.0 419.13031 999.0 419.184601 143.0 581.190125 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333381 PEPMASS=627.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Platyphylloside (delta mass: 152.0111 Da; putative annotation: ""2,3,4-TRIHYDROXYBENZOIC ACID""; putative formula: C7H4O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333381 SCANS=11842 54.190102 55.0 54.216301 57.0 59.013199 448.0 61.815899 68.0 67.175499 63.0 71.013298 327.0 74.737801 62.0 77.438499 65.0 83.047401 73.0 83.049896 267.0 89.0242 491.0 91.913399 119.0 101.024498 226.0 107.745003 72.0 112.985802 176.0 113.024498 102.0 119.035103 105.0 123.008904 720.0 139.003494 84.0 141.019302 181.0 151.003799 999.0 155.650299 79.0 162.198105 70.0 162.659195 76.0 165.055603 209.0 165.423203 77.0 169.013901 199.0 189.091797 380.0 195.068207 70.0 200.407898 81.0 221.734695 82.0 266.748505 77.0 295.134613 151.0 301.035492 98.0 349.335693 84.0 393.513306 97.0 405.695709 78.0 447.145386 561.0 448.147186 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333382 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 194.0793 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333382 SCANS=11843 54.354801 48.0 56.0662 48.0 57.033901 72.0 59.012798 504.0 63.0522 53.0 64.370903 52.0 71.012901 577.0 72.992203 196.0 73.028503 190.0 75.007797 332.0 80.9645 54.0 81.033401 54.0 85.028503 686.0 87.007698 392.0 89.023598 280.0 95.012901 106.0 96.959099 502.0 97.028397 124.0 99.007698 133.0 99.044098 73.0 101.023399 210.0 103.002602 69.0 111.008102 71.0 113.023499 999.0 115.002502 70.0 117.018402 86.0 129.018402 165.0 131.033997 84.0 143.034195 148.0 154.917603 67.0 161.0457 101.0 175.0242 198.0 179.055695 220.0 189.040695 85.0 193.071198 361.0 200.074707 55.0 220.197403 306.0 251.077194 60.0 351.091614 67.0 369.102997 991.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333383 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 208.0586 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333383 SCANS=11844 55.017601 34.0 57.033298 42.0 59.0126 588.0 69.033302 34.0 71.012604 662.0 72.991898 160.0 73.028297 263.0 75.0075 233.0 80.963898 42.0 81.033401 67.0 83.012604 150.0 85.028297 633.0 87.007599 287.0 89.023201 489.0 95.012703 106.0 97.028297 85.0 99.0075 177.0 99.0439 51.0 101.0233 854.0 103.002197 31.0 103.038803 35.0 109.028603 54.0 111.007797 77.0 113.0233 999.0 115.039101 108.0 117.018402 30.0 119.033997 191.0 125.0233 73.0 127.039001 137.0 129.018402 237.0 131.033997 120.0 143.033997 228.0 145.049896 62.0 157.013397 37.0 159.029099 50.0 161.044693 333.0 163.060593 41.0 175.024307 62.0 179.055496 96.0 189.039993 36.0 191.055496 35.0 193.071106 315.0 205.071793 34.0 207.050797 54.0 214.638397 227.0 214.651398 669.0 249.061798 33.0 323.098999 365.0 369.104187 301.0 369.139587 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333384 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 296.0894 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333384 SCANS=11845 53.328499 15.0 58.005402 90.0 59.013302 399.0 64.210503 16.0 69.034103 68.0 70.067902 17.0 71.013397 834.0 72.003601 15.0 72.992699 68.0 73.029099 98.0 81.034401 36.0 83.013397 57.0 85.028999 96.0 87.008499 42.0 89.0242 937.0 93.034302 141.0 95.013702 45.0 97.029503 130.0 99.008797 224.0 101.024498 285.0 105.034599 32.0 107.050499 27.0 108.021896 25.0 112.345802 18.0 113.0242 83.0 115.040199 67.0 117.035004 29.0 119.035004 23.0 121.029602 73.0 123.044899 18.0 125.024399 567.0 131.034897 188.0 137.024506 78.0 143.035294 49.0 145.029297 34.0 149.045593 302.0 150.032196 25.0 151.0401 999.0 161.024399 23.0 161.0457 27.0 191.056305 115.0 193.051193 26.0 223.060303 25.0 233.066803 352.0 293.087799 521.0 295.023987 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333385 PEPMASS=499.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 304.2435 Da; putative annotation: 15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_5_NEG_C18:scan:10501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333385 SCANS=11846 55.424599 64.0 57.0345 100.0 58.310699 66.0 59.013599 236.0 61.378399 63.0 66.659798 67.0 67.836098 65.0 68.237297 72.0 71.013603 178.0 72.992897 104.0 75.0084 613.0 78.9589 160.0 85.029198 406.0 86.032997 75.0 86.728401 75.0 87.0084 91.0 94.662598 71.0 95.5187 78.0 102.142899 70.0 113.0242 409.0 114.027496 74.0 116.9282 111.0 119.745399 64.0 178.282196 96.0 196.036407 82.0 211.302902 64.0 219.175201 103.0 259.243011 107.0 303.233612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333386 PEPMASS=415.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.0315 Da; putative annotation: N/A; putative formula: C10H5N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333386 SCANS=11847 59.013401 196.0 64.3116 50.0 66.602303 52.0 69.528999 71.0 72.992699 142.0 75.008499 96.0 82.851196 54.0 85.029198 259.0 87.008598 65.0 89.0242 80.0 95.013901 73.0 97.327599 56.0 99.008499 179.0 103.003502 140.0 107.914703 61.0 113.0243 999.0 130.051193 106.0 139.040604 77.0 175.025406 333.0 193.034698 135.0 195.052505 176.0 196.054794 125.0 197.054901 65.0 209.600204 64.0 221.046204 180.0 222.875107 66.0 239.056198 370.0 239.090897 96.0 239.487701 60.0 249.061401 231.0 289.055603 525.0 315.573212 64.0 341.147614 170.0 415.0867 243.0 415.131012 133.0 415.174194 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333387 PEPMASS=771.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 592.3568 Da; putative annotation: N/A; putative formula: C41H44N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333387 SCANS=11848 57.974201 15.0 59.0126 188.0 67.8694 17.0 68.608902 15.0 71.012497 475.0 72.991501 23.0 73.028 76.0 83.012497 26.0 85.028397 84.0 87.007301 24.0 89.023102 445.0 92.743599 16.0 97.028099 32.0 99.007301 42.0 101.023201 655.0 111.007698 28.0 113.023201 213.0 119.033798 258.0 125.022903 123.0 131.033707 54.0 141.017593 23.0 143.033905 143.0 149.044296 26.0 159.029297 23.0 161.044693 262.0 167.0336 19.0 179.055603 136.0 203.054993 23.0 206.169098 18.0 221.066406 101.0 233.066406 28.0 245.065994 85.0 263.077301 157.0 323.098206 36.0 381.071594 16.0 434.080597 17.0 447.309204 92.0 526.461914 17.0 609.365112 248.0 749.814087 18.0 771.417786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333388 PEPMASS=607.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 446.3024 Da; putative annotation: N/A; putative formula: C21H43N4O4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333388 SCANS=11849 55.017502 10.0 59.0126 45.0 71.012604 249.0 73.028198 111.0 83.012604 37.0 85.028297 100.0 89.023201 27.0 95.012497 15.0 99.0075 59.0 101.023201 393.0 113.023201 167.0 143.0336 15.0 159.029007 36.0 161.044693 100.0 425.270599 10.0 445.296204 331.0 607.349487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333389 PEPMASS=611.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 462.2836 Da; putative annotation: N/A; putative formula: C26H43N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333389 SCANS=11850 50.361198 31.0 52.033199 28.0 58.004501 35.0 59.0126 403.0 67.556702 208.0 71.012497 477.0 85.027397 42.0 85.035797 30.0 89.023102 999.0 97.006203 52.0 98.606903 28.0 101.023003 55.0 113.023003 152.0 114.8134 25.0 119.034302 35.0 121.6474 29.0 131.033997 326.0 149.032898 38.0 149.044601 645.0 167.8255 26.0 179.055206 151.0 246.635803 27.0 253.217499 578.0 363.620697 26.0 382.349701 30.0 410.544312 27.0 415.271393 286.0 525.412476 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333390 PEPMASS=563.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 382.2005 Da; putative annotation: N/A; putative formula: C21H26N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333390 SCANS=11851 50.0672 26.0 53.664101 28.0 59.0126 151.0 67.656403 157.0 71.012604 168.0 73.028198 72.0 83.012497 58.0 85.028297 63.0 89.0233 194.0 89.056702 33.0 91.510803 26.0 98.741501 24.0 99.677696 25.0 101.023399 426.0 103.0392 140.0 112.984596 49.0 113.023399 109.0 119.034103 91.0 127.038902 26.0 143.034393 89.0 145.048492 30.0 161.044907 148.0 163.060699 438.0 179.482193 23.0 205.071594 124.0 231.814804 23.0 237.077103 488.0 265.092499 43.0 271.484314 27.0 371.207886 305.0 383.113892 77.0 400.75 26.0 429.857605 26.0 517.195374 73.0 517.266418 999.0 563.13623 42.0 563.271973 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333391 PEPMASS=237.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 43.9934 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333391 SCANS=11852 58.964802 67.0 59.510899 59.0 60.0364 57.0 80.963997 56.0 106.1782 68.0 175.036697 104.0 185.398102 64.0 193.047195 999.0 219.027298 142.0 237.037903 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333392 PEPMASS=483.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 59.917 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20RM_BESC-258-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run780:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333392 SCANS=11853 57.035 34.0 59.010899 39.0 59.0144 141.0 71.010399 16.0 71.014801 75.0 73.030197 16.0 81.035202 13.0 83.045898 40.0 83.051399 246.0 85.030602 28.0 93.036102 34.0 99.009804 14.0 99.0466 19.0 101.0261 65.0 109.023003 18.0 109.031197 201.0 111.038399 35.0 111.046898 374.0 113.026299 54.0 121.031502 42.0 123.047096 612.0 125.026398 23.0 127.041397 16.0 137.026398 238.0 143.036194 15.0 155.035202 559.0 161.026093 29.0 161.0457 292.0 175.943893 202.0 176.951599 176.0 179.036499 13.0 273.100006 34.0 285.098114 78.0 305.088989 20.0 317.088196 113.0 339.004395 81.0 381.016296 76.0 421.047485 41.0 423.130096 999.0 447.132294 74.0 483.04599 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333393 PEPMASS=450.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306197 Eriodictyol (delta mass: 163.0555 Da; putative annotation: N/A; putative formula: C9H10NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:8604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333393 SCANS=11854 52.221699 16.0 53.859299 23.0 56.869301 15.0 60.250999 17.0 68.230797 19.0 76.892899 21.0 82.3657 21.0 83.013397 25.0 91.914703 64.0 104.0886 22.0 107.013802 42.0 121.440498 20.0 125.024002 53.0 125.966904 19.0 135.045105 236.0 136.048401 78.0 151.003494 999.0 152.006897 111.0 165.047699 19.0 167.158401 21.0 169.014297 47.0 178.416504 20.0 190.165497 21.0 213.078598 20.0 259.704895 21.0 264.939392 20.0 287.056 652.0 288.05899 205.0 289.061493 27.0 323.297913 22.0 324.12381 20.0 332.529907 22.0 408.76709 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333394 PEPMASS=397.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 204.1148 Da; putative annotation: N/A; putative formula: C13H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A2:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333394 SCANS=11855 54.382301 48.0 54.568501 54.0 57.033699 91.0 59.013199 308.0 67.539803 49.0 71.013397 168.0 72.791298 48.0 72.9925 214.0 73.029099 80.0 75.0084 74.0 83.050003 98.0 85.029198 463.0 89.023804 107.0 91.936699 62.0 92.018501 50.0 95.013397 92.0 99.008499 128.0 100.640404 61.0 101.024498 95.0 103.003502 157.0 113.024399 999.0 116.337601 56.0 119.141899 62.0 124.434097 63.0 131.034897 104.0 147.359894 72.0 151.741806 58.0 157.102402 155.0 159.117996 400.0 162.347794 56.0 175.024994 163.0 175.112793 161.0 193.0354 873.0 218.458405 61.0 243.366806 60.0 256.285004 65.0 275.104797 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333395 PEPMASS=437.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol-1,4-diphosphate (delta mass: 98.1524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333395 SCANS=11856 54.194199 11.0 70.522598 12.0 78.958298 54.0 83.385399 13.0 83.850197 12.0 84.745499 15.0 84.750603 14.0 96.959099 43.0 96.968399 86.0 102.055901 12.0 106.314301 16.0 115.002899 54.0 124.730202 12.0 128.034393 116.0 135.055603 18.0 146.044907 119.0 149.966705 11.0 158.925003 40.0 190.761703 12.0 200.056305 39.0 222.409302 14.0 239.067093 16.0 241.011795 488.0 243.097305 59.0 257.07901 31.0 259.022491 28.0 275.088898 104.0 320.978088 49.0 321.130798 70.0 338.988892 999.0 339.037598 14.0 339.087006 13.0 339.993591 32.0 347.110504 31.0 357.108307 15.0 385.787598 11.0 391.285004 24.0 437.069885 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333396 PEPMASS=292.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 143.8996 Da; putative annotation: N/A; putative formula: O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333396 SCANS=11857 57.653702 205.0 59.012901 679.0 61.987301 449.0 71.012901 488.0 72.534401 229.0 73.924301 238.0 85.028198 282.0 87.008003 261.0 89.0233 974.0 90.932602 268.0 101.023598 241.0 106.927399 586.0 113.023499 451.0 116.948601 392.0 117.176201 244.0 118.448097 209.0 131.0345 450.0 158.959595 284.0 160.938095 348.0 161.044693 300.0 175.190994 220.0 178.945694 251.0 202.9496 372.0 246.940704 314.0 293.087891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333397 PEPMASS=1235.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 894.536 Da; putative annotation: N/A; putative formula: C49H74N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333397 SCANS=11858 71.015701 103.0 72.017403 32.0 83.049004 39.0 85.030403 213.0 89.0233 195.0 99.005699 54.0 100.904602 45.0 101.023697 738.0 113.024002 479.0 119.035202 178.0 125.024902 196.0 126.027397 51.0 131.036606 168.0 137.028107 61.0 143.033997 237.0 145.046799 74.0 149.043594 94.0 155.035904 97.0 161.045593 596.0 162.048706 66.0 179.055496 999.0 185.042603 82.0 203.057007 70.0 221.066803 673.0 245.069702 76.0 250.063705 43.0 263.078705 492.0 323.092499 281.0 333.247314 39.0 341.10379 70.0 383.117493 55.0 385.132996 32.0 407.130402 39.0 425.136993 140.0 471.542389 45.0 485.148895 56.0 589.078125 39.0 865.472473 48.0 865.510071 46.0 928.203186 33.0 947.544373 50.0 1027.554077 173.0 1028.552856 101.0 1089.538818 203.0 1090.551514 42.0 1091.569824 50.0 1107.539185 60.0 1189.602539 942.0 1190.601196 346.0 1191.613525 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333398 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333398 SCANS=11859 57.0331 44.0 96.968002 11.0 125.023102 999.0 137.023193 22.0 149.023193 19.0 161.0233 344.0 162.031204 22.0 164.010406 39.0 165.018295 36.0 175.039307 45.0 177.054794 21.0 201.054993 45.0 203.0345 31.0 217.050201 25.0 219.065796 128.0 225.055695 19.0 243.030106 14.0 243.066193 49.0 245.045197 34.0 269.045685 20.0 287.056305 255.0 287.149689 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333399 PEPMASS=686.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.2409 Da; putative annotation: N/A; putative formula: C19H31N11O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333399 SCANS=11860 59.011101 45.0 71.010696 69.0 73.025002 56.0 74.031303 12.0 81.030998 12.0 83.010201 23.0 89.021896 106.0 90.025803 15.0 91.0327 12.0 97.026802 95.0 98.032997 18.0 99.030403 12.0 101.022102 254.0 102.024597 62.0 103.026398 20.0 113.022003 39.0 115.037498 23.0 119.032898 47.0 125.020302 15.0 143.032303 178.0 144.037506 73.0 145.037704 28.0 149.044098 12.0 160.549194 12.0 161.044601 999.0 162.048492 394.0 163.048294 262.0 164.052994 64.0 179.0569 380.0 180.054993 148.0 181.0578 113.0 182.065201 29.0 263.070099 57.0 264.078613 86.0 265.084412 39.0 266.085297 16.0 281.091187 12.0 341.114899 37.0 342.109802 36.0 343.111298 51.0 344.119507 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333400 PEPMASS=461.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 292.2035 Da; putative annotation: N/A; putative formula: C18H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333400 SCANS=11861 51.251499 13.0 59.012402 18.0 61.9869 13.0 72.991699 14.0 85.027702 14.0 109.027702 10.0 113.0233 12.0 116.926498 12.0 123.0439 150.0 133.028198 18.0 135.0439 52.0 137.023407 11.0 149.023102 19.0 150.031097 311.0 151.038803 999.0 161.022903 22.0 171.1017 19.0 179.033798 18.0 241.051102 17.0 269.010315 13.0 285.040405 181.0 286.043915 16.0 343.583405 10.0 401.065399 14.0 413.233185 19.0 417.262085 10.0 422.187012 11.0 425.235291 49.0 443.243011 51.0 461.254089 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333401 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-Benzoylsucrose (delta mass: 46.0417 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89RM_GW-4579-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run975:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333401 SCANS=11862 71.013802 53.0 73.029503 13.0 83.013901 14.0 85.029503 14.0 87.008698 11.0 89.024399 102.0 99.008797 11.0 101.024498 46.0 113.024597 45.0 119.035103 20.0 121.029602 999.0 121.033401 16.0 125.024597 16.0 131.035004 12.0 135.008896 13.0 135.045395 22.0 143.035095 12.0 147.917404 17.0 147.926697 17.0 149.045502 15.0 151.040207 43.0 161.024506 53.0 161.045593 39.0 167.035004 17.0 175.040405 12.0 176.047897 58.0 179.035095 79.0 179.056198 87.0 191.071503 17.0 194.058502 158.0 202.0504 19.0 202.078796 263.0 202.096603 15.0 202.101105 26.0 202.1073 13.0 209.082001 448.0 221.066803 15.0 293.087799 78.0 323.098389 195.0 445.135101 200.0 445.1716 130.0 491.175995 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333402 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 18.0101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_02 (2):scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333402 SCANS=11863 59.009701 18.0 59.0126 264.0 64.673203 12.0 66.0336 26.0 72.294701 11.0 79.493797 10.0 87.924202 24.0 91.353897 11.0 92.049301 188.0 103.918999 73.0 104.926903 13.0 108.044403 14.0 111.055397 16.0 116.0495 28.0 118.028503 12.0 118.065201 25.0 120.044601 127.0 123.945396 54.0 131.026703 25.0 131.036697 712.0 131.046799 14.0 131.552994 11.0 134.060196 19.0 134.295105 11.0 144.044693 22.0 145.052002 18.0 146.060303 999.0 147.063202 12.0 160.040207 53.0 162.047699 16.0 163.985504 24.0 164.070801 11.0 165.102707 61.0 179.934692 14.0 190.033096 13.0 190.0504 224.0 201.947693 11.0 208.061401 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333403 PEPMASS=334.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 155.0646 Da; putative annotation: N/A; putative formula: C5H9N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run561:scan:3753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333403 SCANS=11864 58.005299 14.0 59.0131 62.0 71.013298 81.0 87.0084 16.0 89.024101 191.0 101.0243 70.0 105.050797 21.0 113.024498 53.0 119.034897 78.0 143.034897 22.0 149.045898 11.0 154.057495 999.0 161.045303 24.0 179.056 119.0 236.0616 19.0 314.698395 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333404 PEPMASS=523.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 182.0774 Da; putative annotation: N/A; putative formula: C3H6N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333404 SCANS=11865 89.0233 655.0 101.0233 261.0 112.984596 131.0 113.023499 160.0 119.033798 393.0 143.034103 126.0 161.044495 153.0 179.055298 457.0 212.680496 127.0 212.709702 531.0 212.738403 152.0 214.214905 161.0 214.233704 195.0 305.048096 162.0 330.754089 121.0 341.109009 999.0 371.829102 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333405 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 113.0907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333405 SCANS=11866 55.095501 42.0 57.0336 89.0 59.012798 186.0 71.012703 72.0 72.991798 52.0 73.028099 86.0 83.048897 176.0 85.028297 83.0 87.007698 90.0 97.064903 45.0 99.007797 58.0 99.043999 75.0 103.546303 44.0 113.0597 56.0 119.049004 77.0 123.080399 96.0 125.060303 62.0 125.095497 48.0 130.086304 389.0 135.080704 94.0 137.0961 80.0 138.963898 51.0 139.075607 88.0 149.096405 50.0 151.074005 57.0 151.111603 58.0 166.959198 120.0 167.107193 119.0 169.122192 91.0 170.986404 65.0 176.185501 45.0 182.953903 135.0 189.112396 95.0 193.122803 92.0 195.101395 71.0 195.139297 46.0 209.116806 43.0 210.949402 287.0 211.076202 88.0 211.097 999.0 211.133102 137.0 212.100906 99.0 213.055893 91.0 213.1129 100.0 219.843796 46.0 224.376297 55.0 224.399399 63.0 228.959793 80.0 255.092102 367.0 255.121902 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333406 PEPMASS=1151.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 990.3349 Da; putative annotation: N/A; putative formula: C57H42N12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B3:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333406 SCANS=11867 59.014099 194.0 71.014198 376.0 73.0298 352.0 83.014603 94.0 85.0298 94.0 87.009201 144.0 89.024696 597.0 97.030098 250.0 97.466301 73.0 101.024696 707.0 113.024803 469.0 119.035698 209.0 125.024902 145.0 143.035706 194.0 154.051895 109.0 161.046295 652.0 164.8116 89.0 173.980698 79.0 179.057907 519.0 221.067703 999.0 287.311401 80.0 323.102112 102.0 341.109985 87.0 383.118286 622.0 425.133514 133.0 545.181702 160.0 647.211975 108.0 707.232727 129.0 1151.363159 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333407 PEPMASS=563.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 222.1381 Da; putative annotation: N/A; putative formula: C12H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333407 SCANS=11868 57.034698 20.0 71.013802 15.0 88.042099 84.0 89.025597 34.0 116.016502 96.0 119.034401 39.0 127.003998 20.0 130.049194 31.0 130.061996 71.0 149.043304 93.0 161.051193 34.0 179.059296 114.0 210.120193 13.0 281.161102 30.0 282.192505 60.0 315.151886 32.0 341.109009 710.0 341.128387 33.0 366.2146 68.0 385.137299 18.0 398.185608 232.0 398.197998 36.0 432.168488 232.0 503.159485 999.0 563.153625 21.0 563.178528 85.0 563.221802 42.0 563.29657 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333408 PEPMASS=261.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_12:scan:4573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333408 SCANS=11869 59.012402 203.0 64.5121 48.0 71.012398 103.0 72.991798 287.0 73.027802 50.0 75.375801 45.0 85.027901 58.0 89.023598 68.0 103.002403 72.0 113.023399 360.0 131.033401 76.0 153.509094 49.0 179.871597 65.0 193.0345 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333409 PEPMASS=279.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333409 SCANS=11870 57.296799 122.0 59.0126 880.0 63.368698 114.0 71.012398 415.0 72.991501 736.0 73.028099 244.0 75.007301 435.0 83.672997 144.0 85.028099 611.0 87.007301 220.0 89.022903 263.0 101.023201 380.0 103.002701 290.0 103.038696 312.0 113.023003 829.0 118.524696 134.0 118.533401 168.0 139.677902 165.0 149.910507 141.0 155.016602 439.0 191.280396 142.0 193.034302 257.0 199.007202 194.0 279.07309 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333410 PEPMASS=253.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenyllactic acid (delta mass: 72.021 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:4789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333410 SCANS=11871 107.047997 71.0 119.051498 675.0 134.037994 80.0 135.046707 999.0 160.927902 174.0 162.944794 176.0 163.036697 351.0 164.869202 177.0 181.049896 416.0 199.843506 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333411 PEPMASS=629.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 468.3098 Da; putative annotation: N/A; putative formula: C27H48O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333411 SCANS=11872 53.4133 13.0 55.017899 20.0 59.012901 388.0 62.420898 12.0 71.013 278.0 73.028603 235.0 73.057602 12.0 74.544601 12.0 75.261597 13.0 83.0131 65.0 83.179199 13.0 85.028702 112.0 87.008003 24.0 87.044296 13.0 89.023598 204.0 93.347198 18.0 96.634598 13.0 97.028702 112.0 99.008003 31.0 101.023598 999.0 103.039398 110.0 113.023697 227.0 113.6399 14.0 115.039398 82.0 119.034302 115.0 125.023903 28.0 131.034302 54.0 143.034393 161.0 145.050095 29.0 159.029495 33.0 161.045105 400.0 163.060699 193.0 172.727203 13.0 172.835007 13.0 179.056396 16.0 205.071503 129.0 208.287903 12.0 219.306503 21.0 247.082504 156.0 283.2323 15.0 303.502106 21.0 334.154602 16.0 368.813507 12.0 393.818695 15.0 397.223389 20.0 483.297791 159.0 587.241211 16.0 629.355896 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333412 PEPMASS=171.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glyceraldehyde CollisionEnergy:205060 (delta mass: 82.0022 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1074M_20210401_9wk_RBG:scan:3155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333412 SCANS=11873 53.055698 10.0 57.360199 11.0 59.012699 21.0 63.788101 11.0 71.012703 22.0 72.991997 83.0 83.429001 13.0 87.007599 60.0 89.0233 999.0 92.957497 12.0 96.959 126.0 101.980797 11.0 103.038803 13.0 104.214401 12.0 108.971497 11.0 117.003304 52.0 117.649597 10.0 125.008301 15.0 125.360497 10.0 126.987701 55.0 127.075302 45.0 127.1119 10.0 129.003204 734.0 133.857697 10.0 142.999298 12.0 143.018997 21.0 162.960205 11.0 168.998199 135.0 170.995895 321.0 171.013901 798.0 171.018799 65.0 171.065796 38.0 171.076797 14.0 171.101593 64.0 171.138107 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333413 PEPMASS=546.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Docynicaside A (delta mass: 43.0061 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F10:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333413 SCANS=11874 58.2565 43.0 59.013302 405.0 68.814003 62.0 71.013298 778.0 73.028999 340.0 74.319702 39.0 83.013496 97.0 85.029198 240.0 85.785698 53.0 89.0242 566.0 89.811501 44.0 99.008598 227.0 101.0243 999.0 112.780403 43.0 113.024597 436.0 119.035599 73.0 125.024696 73.0 131.034805 109.0 132.166397 45.0 141.402405 50.0 149.046402 57.0 159.029404 92.0 161.045502 324.0 209.154404 117.0 233.067398 68.0 234.890793 52.0 344.146301 58.0 371.207214 325.0 503.249298 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333414 PEPMASS=423.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 274.1782 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333414 SCANS=11875 55.0173 33.0 57.033001 43.0 58.004501 10.0 59.012199 581.0 69.032898 12.0 71.012299 774.0 72.9916 28.0 73.027901 272.0 75.007202 14.0 83.012299 140.0 85.028 315.0 87.007301 45.0 89.022903 531.0 95.012398 25.0 97.028 38.0 99.007301 116.0 101.022903 999.0 111.007301 79.0 113.023003 349.0 115.038498 26.0 119.033501 23.0 125.023102 71.0 129.017899 30.0 131.033707 392.0 143.033905 55.0 149.044296 98.0 159.029007 60.0 161.044403 260.0 173.044205 12.0 191.055603 15.0 205.0345 13.0 215.055405 15.0 233.065903 53.0 273.170593 14.0 291.181213 741.0 423.223785 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333415 PEPMASS=957.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 778.289 Da; putative annotation: N/A; putative formula: C31H52N6O11P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333415 SCANS=11876 59.012402 166.0 69.033203 14.0 71.012398 310.0 73.028099 46.0 81.033203 21.0 83.012398 82.0 85.028099 74.0 87.007301 111.0 89.023003 296.0 95.012497 25.0 97.028099 46.0 99.0075 30.0 99.0438 999.0 101.023003 357.0 111.007599 11.0 113.023102 360.0 113.059303 52.0 115.038803 13.0 119.033699 117.0 125.023201 200.0 127.038803 14.0 131.033707 68.0 139.038498 14.0 141.054596 53.0 143.033798 209.0 149.044907 10.0 153.054901 11.0 155.033905 11.0 159.029099 12.0 161.044495 206.0 167.033997 21.0 171.066193 10.0 179.055298 217.0 203.055405 69.0 221.066193 110.0 231.050705 16.0 245.066299 33.0 263.077209 28.0 287.077698 13.0 303.108612 20.0 305.088013 73.0 323.098297 80.0 341.107788 22.0 449.128296 13.0 467.140106 43.0 485.150391 27.0 567.192017 15.0 611.180725 14.0 629.193115 23.0 711.233887 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333416 PEPMASS=703.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 578.3792 Da; putative annotation: N/A; putative formula: C29H50N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:3198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333416 SCANS=11877 57.0331 999.0 59.012402 246.0 81.033096 149.0 83.012299 23.0 87.043602 20.0 99.043701 666.0 101.022903 258.0 108.989304 29.0 125.020798 230.0 126.999901 38.0 139.036407 59.0 167.031601 48.0 457.332489 14.0 471.347595 12.0 473.363586 34.0 491.374207 35.0 513.355774 33.0 533.383606 17.0 555.36731 15.0 557.344421 13.0 635.416626 44.0 657.398621 177.0 703.404114 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333417 PEPMASS=478.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 303.1475 Da; putative annotation: N/A; putative formula: C17H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:4519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333417 SCANS=11878 51.9799 78.0 54.541401 73.0 57.033199 99.0 59.012501 363.0 71.012497 322.0 75.007301 124.0 75.428802 67.0 80.6045 72.0 85.028198 580.0 95.012497 158.0 99.007401 139.0 113.023201 371.0 117.764999 98.0 118.378403 80.0 145.027496 85.0 157.669601 82.0 225.679199 82.0 286.108704 243.0 287.116913 999.0 302.139587 348.0 310.98999 93.0 334.066986 92.0 383.229706 102.0 424.090302 91.0 478.17099 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333418 PEPMASS=623.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 428.0907 Da; putative annotation: N/A; putative formula: C26H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333418 SCANS=11879 51.560699 17.0 54.018101 17.0 54.439499 18.0 54.840302 15.0 59.012501 34.0 61.987 25.0 71.012604 16.0 72.991203 22.0 75.007301 119.0 85.028 104.0 85.032303 16.0 85.081299 17.0 87.007401 55.0 92.175797 29.0 93.0327 19.0 99.007301 46.0 110.000702 20.0 111.043602 23.0 127.0392 30.0 129.017899 102.0 139.069504 19.0 165.039001 27.0 191.037399 32.0 191.055206 999.0 191.073105 30.0 192.058807 82.0 195.050201 398.0 276.034088 33.0 405.101593 292.0 406.104401 48.0 409.096191 352.0 410.099487 43.0 429.979187 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333419 PEPMASS=389.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 210.0157 Da; putative annotation: N/A; putative formula: C13H8O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:5798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333419 SCANS=11880 57.033501 53.0 59.012699 185.0 60.016102 35.0 71.012703 157.0 72.015999 35.0 83.012802 26.0 84.020401 22.0 85.028397 999.0 85.034401 20.0 86.031799 29.0 87.007599 65.0 89.023201 420.0 90.026703 99.0 91.027603 26.0 101.0233 204.0 102.026703 51.0 103.002602 25.0 111.007797 52.0 113.0233 95.0 114.026901 39.0 119.033897 111.0 120.037201 41.0 125.023003 27.0 127.050201 27.0 128.034195 89.0 129.018204 107.0 131.034302 19.0 143.033997 61.0 144.037094 34.0 145.061005 25.0 147.0289 170.0 149.044998 19.0 161.044495 141.0 162.048203 94.0 163.048599 27.0 173.008194 26.0 179.054993 243.0 180.058594 180.0 181.059402 53.0 191.0186 233.0 197.044601 36.0 209.029404 131.0 238.082199 36.0 256.093414 111.0 341.109314 102.0 342.111603 818.0 343.112915 290.0 353.111115 20.0 371.117798 49.0 389.071106 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333420 PEPMASS=421.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 272.1185 Da; putative annotation: N/A; putative formula: C14H25O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D10_Hand_swab_Tomato:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333420 SCANS=11881 56.703602 35.0 59.013199 581.0 63.986698 37.0 71.013199 600.0 73.029198 148.0 78.597099 39.0 83.013496 39.0 85.0289 89.0 89.0242 685.0 101.024696 309.0 109.029503 63.0 113.024597 99.0 123.044601 151.0 125.0243 156.0 131.035202 254.0 137.025101 215.0 149.0242 52.0 149.044907 361.0 150.031906 180.0 151.0392 52.0 165.018707 83.0 165.0569 222.0 175.0755 44.0 179.035004 56.0 191.056 93.0 195.065598 66.0 203.072006 198.0 205.051605 73.0 245.081497 181.0 267.063599 49.0 289.071808 999.0 301.034912 50.0 331.049713 59.0 421.162994 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333421 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0421 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333421 SCANS=11882 59.0131 57.0 71.013298 46.0 81.033997 17.0 83.049797 379.0 85.028999 14.0 89.024002 120.0 93.034203 33.0 95.049797 12.0 99.044899 73.0 100.933403 15.0 101.0243 12.0 109.029404 26.0 111.045097 11.0 115.920601 42.0 121.029404 83.0 129.019196 21.0 130.944107 59.0 131.034805 18.0 147.044907 29.0 149.045395 20.0 165.055496 92.0 179.071106 34.0 189.091904 999.0 205.086807 324.0 206.0905 30.0 207.066101 12.0 217.087006 13.0 295.133698 698.0 327.123505 250.0 328.126892 55.0 443.169495 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333422 PEPMASS=404.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 225.0395 Da; putative annotation: N/A; putative formula: C9H11N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:5487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333422 SCANS=11883 52.232498 71.0 59.0126 444.0 63.603699 73.0 71.012604 304.0 76.267097 75.0 79.950203 70.0 82.147003 63.0 89.023201 595.0 98.023697 77.0 100.0392 455.0 101.023201 117.0 103.539902 69.0 108.901001 154.0 113.023399 295.0 119.034103 105.0 128.034302 999.0 142.050003 107.0 142.365906 70.0 143.034195 92.0 161.044907 149.0 170.542999 64.0 179.055603 558.0 187.645294 76.0 191.327805 65.0 221.066299 115.0 236.332703 109.0 257.21109 75.0 258.455109 81.0 261.958588 72.0 278.85849 83.0 332.019196 74.0 361.144104 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333423 PEPMASS=707.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 366.1156 Da; putative annotation: N/A; putative formula: C27H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:13968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333423 SCANS=11884 59.013802 781.0 71.014 298.0 73.0298 249.0 87.009201 203.0 89.024696 627.0 101.025002 529.0 113.024597 468.0 179.056107 368.0 203.060501 169.0 221.066299 271.0 325.708313 164.0 341.1091 204.0 383.118988 837.0 503.161011 340.0 647.199402 999.0 665.212708 833.0 698.775574 190.0 707.216797 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333424 PEPMASS=388.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 209.0703 Da; putative annotation: N/A; putative formula: C11H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333424 SCANS=11885 41.000702 14.0 43.0182 14.0 44.996399 28.0 45.991699 42.0 53.035198 28.0 55.014301 14.0 57.0317 28.0 58.005901 14.0 59.011002 452.0 69.030296 28.0 71.011803 650.0 72.013702 14.0 73.027397 734.0 79.014503 42.0 81.030998 70.0 83.011398 112.0 85.024803 70.0 85.996902 14.0 87.008499 83.0 88.052498 14.0 88.752899 14.0 89.021797 809.0 90.028397 14.0 95.016197 42.0 97.028099 892.0 98.034401 14.0 99.048599 28.0 100.717201 28.0 101.022102 999.0 102.023201 42.0 113.022003 440.0 114.028297 14.0 115.037498 154.0 119.034401 151.0 124.6371 14.0 125.021797 74.0 125.999603 14.0 131.032303 115.0 142.597305 14.0 143.033997 127.0 144.035797 14.0 149.044205 28.0 160.550995 14.0 161.046402 240.0 162.046707 42.0 179.053299 193.0 180.060806 28.0 181.839706 14.0 221.070999 56.0 222.073105 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333425 PEPMASS=308.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333425 SCANS=11886 50.994499 102.0 53.004601 108.0 69.161102 95.0 70.677299 94.0 72.887497 100.0 83.8097 98.0 87.919197 100.0 134.036896 212.0 135.044601 135.0 148.8414 102.0 152.413406 86.0 173.458893 490.0 180.690201 97.0 193.0495 169.0 210.076797 999.0 248.032104 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333426 PEPMASS=639.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 178.0484 Da; putative annotation: N/A; putative formula: C7H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E12:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333426 SCANS=11887 54.563099 213.0 62.223202 246.0 67.271797 214.0 71.277397 218.0 79.367302 262.0 88.060204 240.0 90.094498 256.0 91.915901 289.0 101.0242 301.0 139.7715 318.0 165.582199 278.0 263.775208 266.0 299.16629 999.0 444.643097 311.0 461.219788 683.0 555.035889 309.0 628.834473 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333427 PEPMASS=555.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309370 Pumiloside (delta mass: 44.003 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8431:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333427 SCANS=11888 122.026703 92.0 172.055695 34.0 183.056702 364.0 279.075714 719.0 294.092194 60.0 331.102386 134.0 415.469788 72.0 511.175201 999.0 520.82312 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333428 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 235.1068 Da; putative annotation: N/A; putative formula: C10H13N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333428 SCANS=11889 59.012402 236.0 71.008598 19.0 71.012497 390.0 72.991699 394.0 73.027802 368.0 75.007301 21.0 83.012604 155.0 85.028397 193.0 87.007401 100.0 89.023201 240.0 95.012497 57.0 97.028099 136.0 99.007698 90.0 100.038902 195.0 101.023499 999.0 101.030197 20.0 103.038902 106.0 112.039299 20.0 113.023201 976.0 114.018799 50.0 115.0392 79.0 116.034698 63.0 119.033897 324.0 128.0336 189.0 129.0177 339.0 131.034103 816.0 131.082397 23.0 140.035202 20.0 142.049698 112.0 143.033997 55.0 144.0289 21.0 144.065308 85.0 146.044907 24.0 157.012894 397.0 157.031494 19.0 160.060501 97.0 161.044907 422.0 164.037796 21.0 175.023697 378.0 179.055801 24.0 188.057495 23.0 189.039703 62.0 202.070496 82.0 204.0495 113.0 204.088593 27.0 207.051605 401.0 207.085495 24.0 248.113297 94.0 262.095612 270.0 428.136688 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333429 PEPMASS=703.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 210.1247 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:11589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333429 SCANS=11890 54.246101 188.0 56.110901 203.0 56.425999 189.0 60.366798 211.0 61.758999 216.0 64.523903 204.0 71.013199 244.0 71.396698 188.0 75.403999 170.0 75.592796 197.0 90.6632 202.0 91.301598 198.0 91.911697 259.0 91.914398 480.0 108.8414 196.0 112.985603 233.0 133.197205 234.0 146.244598 203.0 156.1306 206.0 162.4552 219.0 169.013901 244.0 170.523697 262.0 183.139099 717.0 198.850006 212.0 211.694199 210.0 313.143585 510.0 329.175201 274.0 331.15509 979.0 338.653198 285.0 493.207794 999.0 494.211914 393.0 595.685913 234.0 703.330383 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333430 PEPMASS=993.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 832.4623 Da; putative annotation: N/A; putative formula: C46H64N4O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333430 SCANS=11891 55.018299 45.0 55.928398 54.0 59.013199 170.0 67.4123 32.0 71.013298 215.0 73.028999 131.0 80.4189 34.0 83.013702 86.0 85.029198 85.0 87.008598 44.0 89.0242 68.0 97.029198 60.0 101.0243 593.0 104.936302 44.0 107.707603 36.0 113.024803 85.0 119.034203 44.0 125.024399 123.0 127.194199 36.0 131.035599 60.0 132.689102 37.0 143.035095 119.0 152.497894 37.0 161.045502 230.0 163.061401 109.0 189.677795 41.0 189.724396 40.0 205.072296 66.0 221.066803 46.0 247.082504 147.0 323.099304 91.0 348.28299 43.0 367.125488 102.0 440.588287 39.0 469.156311 604.0 503.337585 999.0 581.498413 45.0 825.252808 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333431 PEPMASS=797.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 618.2897 Da; putative annotation: N/A; putative formula: C30H50O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333431 SCANS=11892 53.663898 126.0 59.012798 999.0 71.012901 784.0 80.653198 164.0 85.028702 198.0 89.023804 675.0 91.891998 158.0 99.976601 162.0 101.024002 750.0 113.024399 394.0 119.034599 314.0 179.055099 218.0 221.065796 178.0 287.106689 176.0 289.854614 168.0 333.423309 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333432 PEPMASS=251.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 116.0589 Da; putative annotation: N/A; putative formula: C4H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Al.pr._1-A,6_01_16805:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333432 SCANS=11893 46.084202 108.0 54.439999 103.0 55.5942 90.0 76.508003 95.0 99.521896 108.0 103.7873 133.0 111.010902 146.0 111.813004 155.0 112.209 112.0 116.8507 108.0 131.732697 125.0 134.016098 172.0 135.0289 999.0 135.108505 189.0 136.034805 155.0 137.061996 108.0 138.022995 366.0 142.985199 86.0 145.082306 142.0 152.098999 164.0 178.970001 125.0 187.035904 168.0 206.056396 172.0 207.089005 138.0 213.997299 90.0 216.609802 86.0 219.379303 121.0 251.070694 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333433 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid; LC-tDDA; CE10 (delta mass: 116.0109 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333433 SCANS=11894 61.0084 16.0 63.023998 38.0 63.718498 10.0 67.018898 13.0 71.013901 357.0 78.0112 289.0 78.959099 16.0 79.018997 17.0 84.904404 10.0 89.003403 220.0 91.018997 60.0 91.461998 50.0 95.014 35.0 106.006203 160.0 115.0037 89.0 121.029602 999.0 123.000801 21.0 123.009003 217.0 136.988007 13.0 138.032394 189.0 153.043396 18.0 153.055893 403.0 165.845398 12.0 166.999207 42.0 182.021805 74.0 182.3629 12.0 183.742004 11.0 197.045898 819.0 298.949799 13.0 301.367188 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333434 PEPMASS=329.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.048 Da; putative annotation: N/A; putative formula: C9H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333434 SCANS=11895 71.013298 141.0 72.9925 14.0 75.008202 178.0 83.013298 11.0 85.0289 125.0 87.008102 119.0 89.023697 17.0 93.000999 57.0 95.013298 17.0 97.0289 18.0 99.008202 90.0 101.023598 32.0 103.0028 18.0 107.049599 152.0 111.007896 21.0 113.023804 48.0 116.045601 24.0 129.0186 115.0 151.0392 185.0 159.029404 20.0 165.055099 13.0 173.470795 36.0 177.039505 999.0 178.050201 11.0 195.050003 491.0 255.013702 10.0 267.122589 36.0 269.137604 11.0 311.14859 11.0 329.086304 624.0 329.158905 248.0 329.192993 12.0 329.230713 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333435 PEPMASS=193.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_65_EMR_04_42_DD_Hilic_neg-EMR_04_42_DD:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333435 SCANS=11896 41.004601 261.0 43.018799 318.0 44.9972 34.0 55.019798 416.0 59.014099 999.0 71.014801 215.0 73.0298 174.0 79.955704 46.0 101.0243 538.0 114.931 164.0 130.992599 292.0 157.898499 769.0 174.899597 910.0 192.909897 283.0 192.9897 425.0 193.077194 921.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333436 PEPMASS=401.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0973 Da; putative annotation: N/A; putative formula: C7H17N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333436 SCANS=11897 57.421101 14.0 68.468102 13.0 79.830299 15.0 83.366302 10.0 94.889999 16.0 111.502296 12.0 116.0672 12.0 116.476501 12.0 125.055298 10.0 129.768402 11.0 134.0345 122.0 135.037994 58.0 137.026398 20.0 138.8638 17.0 149.058304 157.0 159.040802 15.0 166.251694 10.0 166.318207 11.0 169.100006 13.0 171.025406 10.0 174.013504 18.0 178.025696 64.0 179.026794 12.0 189.123505 15.0 191.528107 10.0 192.921906 14.0 193.049698 999.0 193.911102 12.0 194.054794 70.0 197.098495 13.0 201.010895 15.0 209.965607 11.0 211.068298 10.0 213.128693 13.0 218.555893 12.0 223.054001 13.0 224.038803 10.0 224.090698 13.0 225.056702 16.0 239.027298 17.0 239.8741 12.0 240.140198 12.0 241.004395 13.0 242.063202 11.0 243.169907 14.0 250.109695 11.0 268.154388 15.0 286.150696 14.0 327.015808 17.0 395.803711 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333437 PEPMASS=213.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 51.1291 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333437 SCANS=11898 38.7939 30.0 41.001499 59.0 41.994598 30.0 44.9935 59.0 55.0154 30.0 57.033001 30.0 59.013401 25.0 61.991001 30.0 69.031898 30.0 71.0467 89.0 73.019501 30.0 80.958397 30.0 82.022797 25.0 83.005798 25.0 85.011398 25.0 87.004204 25.0 91.016197 30.0 92.048897 30.0 93.026299 30.0 95.010399 30.0 96.956001 89.0 104.045998 30.0 104.997101 30.0 107.036003 30.0 108.043098 89.0 115.075401 59.0 116.051399 89.0 118.0355 30.0 120.041199 495.0 121.017799 30.0 123.071899 30.0 125.0914 30.0 132.038605 149.0 133.053101 30.0 134.056793 119.0 141.0233 30.0 144.041794 89.0 147.029099 59.0 151.069702 30.0 152.016098 30.0 160.039902 210.0 162.053406 999.0 168.040298 30.0 169.060303 30.0 185.012604 30.0 193.155899 25.0 195.171005 89.0 212.778 25.0 213.061005 30.0 213.186203 843.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333438 PEPMASS=381.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU099251 Dantrolene|1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione|1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333438 SCANS=11899 64.784897 12.0 69.1782 13.0 75.247498 18.0 81.662102 13.0 98.644203 19.0 99.019897 71.0 157.078506 13.0 187.281296 14.0 199.977997 14.0 200.035202 292.0 214.050903 263.0 215.046402 23.0 228.041504 755.0 249.130096 14.0 270.052002 350.0 299.138794 14.0 311.217499 13.0 313.0578 999.0 314.14679 14.0 362.437408 14.0 362.809601 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333439 PEPMASS=486.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 180.0769 Da; putative annotation: N/A; putative formula: C4H13N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333439 SCANS=11900 128.035507 23.0 128.043503 34.0 143.046295 90.0 179.053299 100.0 210.089096 43.0 254.069901 64.0 254.083405 111.0 272.085205 297.0 306.0784 999.0 486.165314 22.0 486.194885 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333440 PEPMASS=425.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333440 SCANS=11901 50.798599 79.0 51.236 90.0 61.7253 83.0 67.311996 87.0 69.034203 356.0 71.049896 999.0 81.089996 89.0 81.120598 80.0 84.990501 179.0 96.959999 137.0 103.474197 82.0 104.372002 81.0 106.018303 73.0 106.469101 78.0 110.993202 94.0 111.308197 77.0 112.985497 487.0 116.658501 95.0 116.928497 285.0 117.4674 113.0 118.510101 84.0 121.029404 417.0 134.037399 259.0 136.406601 88.0 147.008499 121.0 148.744202 80.0 149.097107 231.0 164.454803 85.0 173.318604 99.0 177.092194 239.0 192.478806 91.0 198.178101 95.0 221.082001 422.0 357.684387 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333441 PEPMASS=311.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 132.0265 Da; putative annotation: N/A; putative formula: C5H10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333441 SCANS=11902 59.014099 888.0 60.017399 139.0 71.014297 521.0 85.0299 201.0 89.024399 495.0 92.9207 97.0 101.025101 453.0 113.025101 317.0 119.036201 302.0 119.805099 94.0 131.018097 195.0 136.9104 243.0 140.252197 101.0 149.028503 428.0 161.046494 164.0 164.928604 104.0 174.956604 186.0 177.0569 192.0 244.498901 108.0 250.483902 113.0 266.842407 112.0 311.074188 999.0 311.2052 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333442 PEPMASS=955.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 762.4181 Da; putative annotation: N/A; putative formula: C46H58N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333442 SCANS=11903 71.012398 60.0 72.991699 104.0 85.028 56.0 89.023003 29.0 95.012299 15.0 101.023003 36.0 103.002296 46.0 113.023102 122.0 129.018097 13.0 131.0336 23.0 133.012894 17.0 157.013596 10.0 175.023804 12.0 193.034607 222.0 955.456177 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333443 PEPMASS=1294.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 593.574 Da; putative annotation: N/A; putative formula: C38H75NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_C_Nov_m34:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333443 SCANS=11904 96.959 15.0 140.0112 32.0 196.037796 37.0 239.237595 24.0 253.217606 30.0 255.232803 49.0 279.232605 16.0 281.248596 999.0 282.251801 135.0 418.273407 18.0 436.283203 51.0 700.529724 696.0 701.53241 247.0 702.539307 56.0 726.548706 26.0 727.548706 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333444 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-hydroxybenzoate (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333444 SCANS=11905 51.490501 20.0 52.513302 17.0 59.012299 32.0 62.639 19.0 67.017403 54.0 68.996498 32.0 69.024696 134.0 69.0289 72.0 81.033203 47.0 93.033096 144.0 93.608902 19.0 95.012497 51.0 96.778397 74.0 103.620796 19.0 105.230202 24.0 106.994698 198.0 107.048698 52.0 108.020302 113.0 109.028099 87.0 121.028198 84.0 121.0644 32.0 122.035797 204.0 123.007599 37.0 123.0438 133.0 125.022499 38.0 133.064102 24.0 135.043396 74.0 136.015106 418.0 137.022995 226.0 149.022903 139.0 150.030701 999.0 151.038696 160.0 151.075302 54.0 153.054001 32.0 163.038605 49.0 165.017899 385.0 165.054398 613.0 177.054398 32.0 180.041397 373.0 194.974792 32.0 195.029099 280.0 195.065094 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333445 PEPMASS=619.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 278.1332 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333445 SCANS=11906 50.3964 63.0 57.0331 456.0 59.012402 574.0 71.012299 367.0 72.991699 73.0 73.028 207.0 75.007401 105.0 78.957603 133.0 83.048798 301.0 85.028198 309.0 87.0438 224.0 89.023003 663.0 97.064796 89.0 99.0438 515.0 101.023003 526.0 101.059303 103.0 109.064003 90.0 113.023697 358.0 113.059502 162.0 119.0336 217.0 123.0438 162.0 125.023102 145.0 125.059601 126.0 131.033401 148.0 139.075394 136.0 141.091293 126.0 141.154495 63.0 149.044006 97.0 153.054596 85.0 157.086594 117.0 159.102402 143.0 161.044601 710.0 161.620102 71.0 179.055801 189.0 189.091599 989.0 195.066605 118.0 197.045105 164.0 238.407898 68.0 238.436493 82.0 263.077301 166.0 295.134186 999.0 323.098785 138.0 384.951813 78.0 441.296692 72.0 573.36499 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333446 PEPMASS=529.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethyl-5-hydroxyhexyl) adipate (delta mass: 256.1671 Da; putative annotation: Mono(2-ethyl-5-hydroxyhexyl) adipate; putative formula: C14H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A1_438:scan:2269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333446 SCANS=11907 53.0648 21.0 57.843399 21.0 58.0266 21.0 60.290699 21.0 81.034103 399.0 81.118599 29.0 83.049698 999.0 94.332603 23.0 127.0401 66.0 130.993698 24.0 131.526306 26.0 145.050598 90.0 145.123199 38.0 204.527603 40.0 273.170685 255.0 401.216187 43.0 529.338074 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333447 PEPMASS=289.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 116.0088 Da; putative annotation: DL-Malic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.HWS1_neg:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333447 SCANS=11908 82.0299 30.0 83.049004 35.0 93.034401 260.0 94.0382 29.0 96.960899 45.0 99.007103 26.0 101.023903 47.0 110.025299 120.0 111.019997 93.0 111.044403 118.0 112.984497 40.0 115.003502 399.0 115.076401 26.0 130.086899 295.0 133.013702 921.0 134.015198 37.0 137.022903 106.0 138.028 24.0 155.033401 63.0 173.044693 999.0 174.048401 110.0 175.049698 24.0 191.057999 28.0 200.056 201.0 202.106506 47.0 243.060898 231.0 244.061707 36.0 246.9888 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333448 PEPMASS=989.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 324.1064 Da; putative annotation: TURANOSE; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_33_P-SW-Pt-Inc_3__263:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333448 SCANS=11909 71.013496 218.0 85.029404 160.0 87.009003 17.0 89.024399 145.0 91.901199 13.0 95.014 113.0 101.024498 40.0 113.024696 999.0 119.035202 41.0 125.024498 13.0 131.035202 15.0 143.035202 74.0 161.045807 512.0 179.056305 206.0 341.109192 309.0 503.162506 182.0 665.216492 313.0 827.269775 533.0 869.274475 11.0 971.311279 10.0 989.321716 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333449 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside (delta mass: 102.0312 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-1-E057_IR002_141:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333449 SCANS=11910 59.012199 638.0 59.226799 106.0 59.4566 98.0 69.969704 104.0 71.0121 999.0 73.027802 254.0 83.012001 173.0 84.8144 103.0 85.027802 489.0 101.022797 488.0 109.043999 111.0 109.3256 106.0 113.0233 226.0 153.9245 123.0 161.044693 121.0 169.143906 117.0 234.646896 106.0 243.973602 130.0 518.237183 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333450 PEPMASS=1349.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Astilbin (delta mass: 900.2306 Da; putative annotation: N/A; putative formula: C39H44N6O15S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_RC4_01_2981:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333450 SCANS=11911 107.014999 23.0 125.024002 103.0 150.032196 39.0 151.003403 753.0 151.039505 114.0 152.010696 102.0 169.013199 38.0 175.036407 20.0 176.011993 10.0 177.021301 48.0 178.997894 243.0 181.011505 23.0 241.051407 19.0 267.032898 11.0 275.05719 17.0 285.041687 456.0 286.046509 71.0 297.101196 70.0 302.0448 22.0 303.052002 190.0 304.055695 38.0 305.056488 17.0 323.06839 15.0 449.109985 999.0 450.113892 181.0 451.114105 33.0 623.172913 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333451 PEPMASS=1274.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic WS 5995-C (delta mass: 920.9932 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_BE6_01_3272:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333451 SCANS=11912 115.561401 14.0 116.515602 22.0 137.670898 17.0 160.018005 20.0 206.986298 10.0 249.057404 21.0 251.073303 18.0 265.661896 13.0 266.056885 169.0 277.050812 235.0 278.060303 486.0 279.065796 39.0 281.080688 80.0 282.080505 22.0 294.05011 35.0 309.076904 583.0 310.084686 39.0 325.093811 13.0 335.063507 54.0 353.066895 999.0 354.070587 131.0 355.134613 13.0 492.287292 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333452 PEPMASS=339.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 160.0749 Da; putative annotation: N/A; putative formula: C8H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333452 SCANS=11913 55.0177 123.0 57.0336 197.0 59.012798 999.0 64.981102 94.0 71.012802 718.0 72.992104 228.0 73.028503 368.0 74.470802 96.0 80.964302 130.0 83.012703 106.0 85.028603 334.0 87.007797 194.0 89.023399 208.0 97.028603 107.0 99.007698 102.0 101.023399 999.0 102.610397 106.0 103.074997 106.0 103.919098 99.0 110.023804 157.0 111.007896 166.0 111.044197 113.0 112.039597 182.0 113.023598 386.0 119.033897 111.0 121.064796 127.0 124.039597 156.0 125.023598 112.0 127.039001 144.0 129.018295 109.0 137.096207 97.0 138.055405 149.0 152.034393 115.0 161.044998 241.0 177.076294 255.0 189.091904 103.0 190.086594 136.0 193.071106 98.0 208.097702 153.0 213.462494 101.0 250.108597 101.0 263.077301 307.0 278.104187 154.0 294.098114 105.0 295.080902 103.0 338.0867 406.0 338.125702 179.0 339.07251 343.0 339.109314 227.0 339.131195 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333453 PEPMASS=508.707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.6714 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:9098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333453 SCANS=11914 52.7309 23.0 57.3162 24.0 58.645 22.0 59.0121 76.0 61.986599 28.0 71.012199 87.0 72.991501 279.0 78.957298 44.0 85.027901 115.0 89.022598 63.0 92.189697 65.0 95.012199 27.0 101.023102 52.0 103.001999 55.0 113.022797 294.0 130.996902 62.0 131.033997 53.0 152.994003 140.0 156.933197 30.0 162.939499 31.0 175.024597 58.0 193.0345 296.0 279.232513 410.0 280.236389 999.0 281.248199 208.0 404.178192 34.0 436.65271 32.0 446.894897 33.0 508.276886 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333454 PEPMASS=979.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 638.4911 Da; putative annotation: N/A; putative formula: C41H66O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333454 SCANS=11915 68.040901 31.0 68.898499 33.0 71.012497 225.0 78.957703 130.0 81.068398 33.0 84.989098 119.0 89.023003 360.0 97.719101 63.0 101.023003 206.0 113.022797 54.0 119.0336 175.0 141.015503 261.0 143.033295 39.0 152.994293 468.0 161.044907 45.0 179.055801 375.0 255.232193 229.0 279.234497 35.0 281.247986 415.0 282.252808 46.0 283.242706 67.0 283.265594 358.0 284.267303 69.0 303.232086 419.0 304.236389 150.0 320.561798 33.0 327.231995 320.0 328.236786 40.0 331.264008 120.0 341.10849 999.0 342.11441 175.0 417.240601 58.0 419.256897 555.0 420.260101 158.0 437.270599 177.0 474.553101 35.0 490.001312 34.0 550.359497 41.0 747.498474 220.0 748.497192 237.0 835.53302 56.0 895.582703 33.0 933.451721 32.0 935.524475 38.0 978.735901 41.0 979.753174 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333455 PEPMASS=545.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 396.009 Da; putative annotation: N/A; putative formula: C15H4N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333455 SCANS=11916 51.3689 49.0 59.013199 296.0 59.310001 59.0 60.854301 49.0 60.8904 53.0 63.446899 56.0 67.232002 52.0 71.013199 274.0 72.1035 56.0 73.028801 65.0 77.889099 56.0 78.290199 62.0 80.123199 58.0 80.166901 58.0 85.029099 393.0 89.024002 731.0 89.842598 49.0 91.913803 111.0 92.731102 54.0 95.013603 125.0 98.063202 58.0 99.008499 100.0 101.021301 54.0 101.024101 349.0 109.839798 57.0 113.0243 586.0 120.609802 53.0 125.0242 138.0 131.034897 380.0 149.045197 481.0 149.237595 58.0 151.003403 348.0 164.373795 60.0 165.097107 58.0 169.014496 109.0 171.209702 53.0 175.024597 96.0 178.998398 215.0 191.056 166.0 229.414703 70.0 248.763596 63.0 282.574799 66.0 300.02771 140.0 301.035004 999.0 302.039398 216.0 323.017395 243.0 335.725586 57.0 358.158386 75.0 380.14859 60.0 439.206207 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333456 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:8974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333456 SCANS=11917 50.544998 60.0 51.443501 67.0 55.447899 56.0 56.929901 58.0 57.4161 55.0 57.504002 63.0 59.0131 369.0 59.0658 66.0 61.493099 61.0 61.987598 996.0 62.242802 56.0 65.352303 62.0 66.877197 67.0 70.732002 60.0 71.013199 331.0 71.458 58.0 73.0289 131.0 85.028999 107.0 89.023903 956.0 89.1054 68.0 101.024002 284.0 103.811798 72.0 113.024399 319.0 119.034897 306.0 121.7855 78.0 125.0242 178.0 139.3237 70.0 143.034805 149.0 155.107803 203.0 161.045502 207.0 167.034805 880.0 169.014297 140.0 179.034897 123.0 179.056 497.0 180.059906 86.0 197.365097 111.0 227.071503 334.0 234.467804 75.0 273.076691 999.0 284.495392 76.0 299.991211 221.0 300.0271 569.0 300.999115 229.0 301.034912 477.0 341.067413 120.0 367.751801 85.0 387.201691 111.0 404.73819 73.0 433.040802 136.0 433.078003 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333457 PEPMASS=441.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 114.0677 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:11654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333457 SCANS=11918 51.7402 66.0 55.423801 72.0 61.987701 961.0 62.6576 70.0 63.245998 80.0 65.618301 71.0 67.426201 74.0 68.546204 77.0 71.013199 86.0 73.323097 85.0 83.049698 494.0 83.472504 73.0 91.912399 136.0 91.914703 141.0 95.049896 108.0 102.956596 104.0 109.029404 355.0 109.725601 87.0 111.045197 120.0 112.985497 267.0 113.060699 265.0 118.335098 85.0 121.029297 521.0 122.032303 92.0 135.045303 115.0 136.176102 77.0 147.045197 354.0 155.035202 107.0 165.055801 235.0 170.391998 83.0 171.102798 115.0 174.955902 209.0 179.071106 176.0 182.818298 91.0 197.117401 94.0 205.086899 999.0 206.0905 136.0 253.227798 95.0 275.603302 90.0 288.835297 91.0 323.990112 91.0 327.124298 558.0 327.217896 258.0 441.191315 610.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333458 PEPMASS=387.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 208.2007 Da; putative annotation: N/A; putative formula: C12H24N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_17:scan:4493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333458 SCANS=11919 59.012299 631.0 69.032799 11.0 71.007698 11.0 71.012299 617.0 71.015999 11.0 71.0168 12.0 73.027901 894.0 73.031502 12.0 81.032997 47.0 83.012299 166.0 85.027802 38.0 87.007202 61.0 89.016502 16.0 89.022797 555.0 95.0121 41.0 97.027901 534.0 99.043503 19.0 101.022797 962.0 113.022797 264.0 115.0382 119.0 119.033699 116.0 125.0224 74.0 131.033203 55.0 143.033401 223.0 149.044205 18.0 161.044006 999.0 173.235306 10.0 179.054596 486.0 179.072403 16.0 199.756302 18.0 221.065201 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333459 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333459 SCANS=11920 57.033501 40.0 58.324402 13.0 59.009399 30.0 59.012798 999.0 59.015499 14.0 59.0163 15.0 68.098396 13.0 69.033401 16.0 71.012802 139.0 72.992104 34.0 73.028397 44.0 73.405403 13.0 75.007698 202.0 83.012802 18.0 85.028503 49.0 87.0075 60.0 89.0233 109.0 90.932503 14.0 97.028099 23.0 99.007599 110.0 101.023399 185.0 111.007599 40.0 113.0233 60.0 117.018501 14.0 129.018494 164.0 131.034195 39.0 141.018097 29.0 146.569702 13.0 146.959793 19.0 159.029007 131.0 170.9599 16.0 171.076401 20.0 172.976395 143.0 177.022705 20.0 177.039795 314.0 190.986694 90.0 218.981094 19.0 219.0289 20.0 219.050705 22.0 219.084396 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333460 PEPMASS=391.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 242.2406 Da; putative annotation: N/A; putative formula: C19H30O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:6088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333460 SCANS=11921 51.427299 34.0 59.012699 165.0 61.987301 198.0 70.378601 38.0 71.012802 614.0 73.027901 32.0 74.023697 68.0 77.333099 31.0 84.307999 29.0 85.028503 158.0 88.039398 47.0 89.023499 203.0 91.028 31.0 94.0289 48.0 99.0075 73.0 101.023201 95.0 113.023399 83.0 114.055 114.0 114.820297 37.0 126.594902 38.0 128.0345 324.0 129.037994 75.0 130.085999 71.0 131.033997 758.0 146.045105 66.0 180.065201 200.0 187.107803 78.0 188.896606 39.0 199.108597 40.0 207.825897 31.0 219.336304 32.0 221.705902 33.0 223.1082 93.0 227.1409 43.0 228.143707 43.0 228.170502 71.0 229.156403 329.0 257.066101 135.0 257.093597 39.0 271.165588 96.0 301.176086 104.0 306.209808 54.0 313.178589 36.0 328.18631 50.0 331.187103 35.0 342.278412 31.0 348.227509 57.0 391.158997 60.0 391.237213 75.0 391.285889 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333461 PEPMASS=755.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 606.2292 Da; putative annotation: N/A; putative formula: C27H46N2O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333461 SCANS=11922 54.8685 124.0 59.012901 194.0 71.012802 243.0 73.028503 185.0 85.028503 226.0 89.023697 161.0 98.040199 127.0 101.0233 438.0 113.023399 278.0 128.033905 553.0 131.034302 644.0 131.044693 120.0 142.666702 109.0 145.764404 123.0 149.044998 154.0 220.748703 129.0 238.656296 117.0 245.067398 215.0 263.077515 580.0 282.118286 120.0 306.195709 151.0 335.098511 219.0 395.118988 999.0 439.789886 113.0 467.138885 303.0 476.218994 119.0 490.457214 116.0 569.097717 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333462 PEPMASS=669.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 508.3608 Da; putative annotation: N/A; putative formula: C26H52O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:12408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333462 SCANS=11923 54.597 22.0 55.0182 27.0 57.033798 53.0 59.013199 413.0 71.013298 773.0 72.016602 22.0 73.028999 348.0 83.013496 174.0 85.029198 426.0 86.0326 25.0 87.008499 47.0 89.024101 227.0 94.655502 25.0 95.013702 45.0 97.029404 34.0 99.008598 169.0 101.0243 999.0 101.027702 39.0 102.027603 45.0 107.472198 21.0 111.008797 115.0 112.985802 21.0 113.020599 34.0 113.024498 550.0 119.035103 23.0 125.024498 69.0 129.019394 47.0 131.035004 43.0 137.096893 22.0 138.670303 21.0 141.019501 31.0 143.035004 60.0 149.046295 21.0 159.029907 107.0 161.045502 202.0 166.330704 21.0 216.483994 21.0 225.113602 22.0 329.306091 87.0 336.91629 20.0 348.072998 23.0 386.946289 24.0 391.246002 20.0 491.358612 817.0 492.362396 285.0 493.36319 26.0 565.608582 30.0 623.401978 144.0 624.39917 41.0 663.780884 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333463 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 360.0829 Da; putative annotation: N/A; putative formula: C12H25O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC4:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333463 SCANS=11924 59.012199 265.0 65.469597 93.0 66.512001 97.0 71.012199 404.0 71.987198 103.0 89.022903 411.0 91.903801 123.0 101.022903 202.0 113.022903 200.0 142.432693 129.0 151.812805 125.0 161.043503 199.0 179.054794 222.0 196.893295 108.0 221.065994 698.0 249.0616 488.0 323.098297 263.0 328.659698 103.0 341.108398 505.0 342.041412 102.0 351.177185 111.0 365.9664 107.0 410.613892 114.0 432.721008 98.0 535.916626 115.0 665.211975 409.0 701.189026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333464 PEPMASS=448.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 166.9985 Da; putative annotation: N/A; putative formula: C3H6NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333464 SCANS=11925 50.522598 22.0 51.0896 24.0 59.012501 356.0 70.863701 38.0 71.012497 237.0 85.028099 45.0 89.023003 106.0 101.022903 129.0 113.023201 45.0 119.033501 40.0 128.0336 176.0 198.624802 26.0 281.087799 999.0 281.118988 48.0 309.681 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333465 PEPMASS=232.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 44.1081 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:23509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333465 SCANS=11926 55.574402 33.0 69.614197 101.0 69.6185 437.0 72.9161 36.0 82.543701 35.0 97.2649 51.0 99.924301 108.0 100.932098 80.0 115.919502 87.0 116.926697 68.0 117.739502 36.0 125.570801 38.0 132.371796 33.0 141.596603 32.0 141.934799 59.0 143.951004 158.0 144.921906 90.0 157.929794 139.0 174.696701 40.0 175.941406 195.0 182.045502 35.0 186.933502 85.0 187.940994 769.0 232.043396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333466 PEPMASS=503.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 414.0656 Da; putative annotation: N/A; putative formula: C24H15O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333466 SCANS=11927 58.005901 77.0 59.013901 646.0 59.819698 38.0 61.7187 36.0 71.014 783.0 72.174797 34.0 72.992996 113.0 73.029503 90.0 78.959099 137.0 83.014 50.0 85.029602 224.0 87.008904 88.0 89.024597 577.0 95.014 69.0 96.638702 34.0 101.024498 665.0 113.024399 354.0 119.035103 246.0 125.024399 62.0 127.5755 35.0 131.034805 109.0 138.620605 36.0 143.035004 135.0 161.046097 191.0 174.951599 41.0 179.050598 999.0 179.063507 22.0 221.046097 377.0 282.85141 38.0 304.806213 199.0 383.014709 55.0 383.066711 624.0 497.077698 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333467 PEPMASS=175.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 42.0094 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333467 SCANS=11928 57.033501 124.0 57.034 199.0 57.034401 136.0 59.012299 104.0 59.012699 231.0 59.0131 371.0 59.013599 398.0 59.014 257.0 59.0144 119.0 71.012901 119.0 71.013496 130.0 71.048698 135.0 71.049202 237.0 71.049797 305.0 71.0504 231.0 71.051003 130.0 73.029297 100.0 85.064201 117.0 85.064903 208.0 85.065697 277.0 85.066399 217.0 85.0672 121.0 90.970299 112.0 90.9711 126.0 90.972 104.0 113.057098 106.0 113.058197 384.0 113.059402 710.0 113.060501 999.0 113.061699 858.0 113.062798 517.0 113.063904 203.0 115.036797 198.0 115.038002 486.0 115.0392 799.0 115.040398 921.0 115.041496 648.0 115.042702 345.0 129.055603 107.0 131.069901 106.0 131.071304 124.0 131.0728 103.0 157.0495 109.0 157.051407 111.0 175.054993 175.0 175.057205 467.0 175.059402 783.0 175.0616 927.0 175.063797 660.0 175.065994 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333468 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 178.0485 Da; putative annotation: N/A; putative formula: C6H10O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333468 SCANS=11929 57.034401 92.0 59.013699 881.0 69.034599 65.0 71.013901 719.0 72.993202 210.0 73.029602 507.0 75.008797 217.0 78.959198 87.0 83.013901 153.0 85.029602 673.0 87.008797 999.0 89.024498 385.0 95.014 86.0 96.960197 155.0 97.029602 119.0 99.008904 193.0 99.045303 98.0 101.024498 950.0 103.003799 78.0 109.029503 64.0 111.008797 114.0 112.040703 60.0 113.024498 809.0 115.0401 80.0 117.019402 75.0 119.035103 77.0 125.024696 118.0 127.040298 143.0 129.019608 290.0 131.035004 86.0 138.056305 59.0 143.035202 156.0 161.045807 427.0 163.061493 170.0 175.025299 64.0 177.077103 256.0 189.092606 86.0 190.087997 77.0 193.072006 179.0 207.114395 75.0 233.093903 71.0 251.104599 113.0 277.084991 62.0 277.121094 70.0 293.12619 60.0 295.096985 157.0 295.133911 79.0 339.073486 139.0 339.092102 429.0 339.131714 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333469 PEPMASS=525.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 376.1083 Da; putative annotation: N/A; putative formula: C20H25OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333469 SCANS=11930 53.990101 75.0 58.185101 65.0 58.1992 85.0 59.013 415.0 68.489899 82.0 71.013199 395.0 72.904503 76.0 78.795998 97.0 82.664398 76.0 84.6073 93.0 87.592499 108.0 89.024002 999.0 94.892197 78.0 96.190399 76.0 99.148201 80.0 99.9291 90.0 101.003601 82.0 101.0242 369.0 113.0242 159.0 115.9991 101.0 131.035004 376.0 131.231995 88.0 149.045197 558.0 150.032196 126.0 151.760605 100.0 164.459702 85.0 165.055298 188.0 169.014404 373.0 169.617401 86.0 183.029694 93.0 191.056198 223.0 199.779694 83.0 214.2509 106.0 322.939392 115.0 324.101288 187.0 325.104187 108.0 336.325287 100.0 339.123596 484.0 340.126892 172.0 407.076294 427.0 418.297089 94.0 489.175598 185.0 503.804596 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333470 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 344.1832 Da; putative annotation: N/A; putative formula: C17H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:11126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333470 SCANS=11931 50.698002 148.0 51.192501 191.0 53.877102 171.0 59.013302 896.0 59.663399 161.0 60.030701 170.0 63.656799 182.0 68.136398 174.0 71.013397 326.0 71.716797 158.0 72.948898 177.0 73.029099 298.0 73.207497 163.0 78.232498 182.0 89.0242 999.0 91.654404 187.0 94.961502 174.0 95.3069 183.0 96.865402 169.0 99.168297 171.0 100.785004 163.0 101.0243 931.0 103.040001 475.0 112.365799 183.0 112.985497 237.0 115.5261 206.0 115.734497 197.0 116.935898 211.0 119.035004 220.0 120.528999 179.0 121.114799 219.0 127.040703 233.0 134.8078 186.0 140.161194 184.0 143.035202 394.0 145.0513 200.0 156.447693 199.0 163.061096 764.0 174.955994 968.0 183.747299 212.0 197.189407 209.0 205.071701 444.0 234.368698 201.0 246.720505 184.0 304.913788 402.0 316.247314 221.0 461.236908 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333471 PEPMASS=497.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.0453 Da; putative annotation: N/A; putative formula: C22H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:9074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333471 SCANS=11932 59.014099 96.0 71.013802 65.0 74.910202 38.0 78.959503 54.0 85.029701 115.0 88.830704 43.0 95.013702 53.0 99.009003 58.0 107.277298 37.0 113.024498 356.0 175.025497 207.0 253.050797 999.0 390.101288 49.0 429.085114 218.0 496.253204 66.0 497.243896 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333472 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Hydroxy-4'-methoxyacetophenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F10:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333472 SCANS=11933 50.8335 12.0 52.319698 10.0 52.756199 12.0 57.740898 10.0 70.916901 12.0 87.540398 13.0 89.780899 12.0 108.021797 20.0 122.037598 24.0 123.045097 29.0 133.909897 14.0 150.032196 999.0 165.055695 952.0 180.042801 219.0 195.066299 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333473 PEPMASS=501.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP023711 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 242.0411 Da; putative annotation: N/A; putative formula: C7H10N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333473 SCANS=11934 78.964699 118.0 96.9683 268.0 158.928696 105.0 168.992203 130.0 199.007202 94.0 204.992798 24.0 241.017395 142.0 259.026886 999.0 338.990692 122.0 385.053314 245.0 403.065887 367.0 501.025909 112.0 501.047607 923.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333474 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl Haematommate (delta mass: 144.0058 Da; putative annotation: N/A; putative formula: C5H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:8717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333474 SCANS=11935 52.936401 68.0 61.575001 59.0 62.107201 56.0 64.636597 66.0 68.890999 65.0 71.466301 70.0 79.884003 72.0 99.327698 73.0 156.2827 74.0 157.050507 144.0 161.0242 115.0 161.186203 78.0 179.0345 360.0 189.019806 112.0 190.707199 79.0 191.034805 92.0 191.056 853.0 194.993607 283.0 201.203201 82.0 207.029999 135.0 209.045303 606.0 210.091202 71.0 218.993301 344.0 219.029907 151.0 232.000397 87.0 237.040604 82.0 238.247803 74.0 249.040802 255.0 277.035706 194.0 278.006287 106.0 290.006195 180.0 293.029907 105.0 309.060303 97.0 321.024994 999.0 322.028595 120.0 333.774414 94.0 341.258911 83.0 353.051208 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333475 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep2:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333475 SCANS=11936 59.013302 999.0 71.013298 422.0 72.9925 73.0 73.0289 235.0 75.008102 82.0 80.964401 136.0 85.028702 327.0 87.008003 189.0 89.023697 188.0 96.044502 85.0 101.023697 254.0 103.039299 103.0 103.940498 208.0 112.039497 91.0 113.023697 177.0 118.942902 92.0 123.044296 77.0 124.039597 74.0 125.023804 77.0 131.880707 78.0 136.076202 70.0 147.875504 115.0 159.886993 158.0 163.060501 791.0 165.8862 208.0 175.870193 236.0 177.075806 297.0 177.885895 218.0 178.086502 165.0 178.122803 71.0 178.275299 337.0 193.880798 128.0 204.101303 91.0 209.875504 90.0 221.080902 105.0 221.092407 109.0 221.128601 144.0 237.871094 83.0 247.1073 214.0 247.143295 97.0 265.081696 139.0 265.104004 72.0 265.117706 376.0 291.097809 83.0 309.028015 79.0 309.059814 155.0 309.073792 135.0 309.108612 720.0 309.145996 149.0 309.16861 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333476 PEPMASS=309.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 146.0482 Da; putative annotation: N/A; putative formula: C8H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333476 SCANS=11937 59.013401 999.0 69.034103 102.0 71.013298 422.0 73.0289 193.0 75.008202 96.0 80.9645 138.0 83.0131 112.0 83.0495 104.0 85.028801 279.0 87.008003 198.0 89.023804 314.0 97.028603 208.0 101.023598 226.0 103.940598 121.0 108.020798 127.0 109.028801 267.0 110.060303 98.0 111.008003 237.0 112.039703 98.0 113.023697 210.0 121.028801 94.0 124.039803 112.0 135.044601 146.0 136.076004 99.0 138.055298 181.0 146.435898 191.0 146.444504 123.0 147.875702 102.0 155.118301 105.0 162.091797 122.0 163.060501 261.0 165.886093 187.0 175.870499 120.0 177.076004 177.0 177.091599 101.0 177.886002 174.0 178.086304 157.0 193.880798 101.0 203.070404 97.0 204.102005 149.0 221.091797 152.0 221.128494 226.0 222.112198 109.0 247.1073 225.0 265.081696 164.0 265.117798 467.0 291.096893 166.0 309.061188 280.0 309.075012 108.0 309.108185 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333477 PEPMASS=1005.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 844.2753 Da; putative annotation: N/A; putative formula: C50H44N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B2:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333477 SCANS=11938 59.014099 108.0 69.034798 33.0 71.014198 177.0 72.993401 64.0 73.029602 109.0 73.799004 26.0 75.009102 152.0 77.795799 27.0 78.959198 72.0 83.014198 65.0 85.029999 129.0 85.989197 28.0 87.009003 93.0 89.024597 154.0 95.854103 29.0 97.0298 81.0 99.0093 67.0 100.040802 39.0 101.024803 343.0 111.702797 55.0 113.024902 289.0 119.035301 62.0 125.024803 119.0 126.057198 30.0 127.0411 48.0 129.019897 172.0 131.035995 41.0 142.051697 50.0 143.035599 136.0 154.051407 65.0 159.030594 53.0 161.046494 305.0 176.787598 25.0 179.056595 121.0 221.067001 143.0 263.077911 72.0 287.110504 30.0 323.096802 53.0 341.109406 34.0 383.11911 206.0 425.130615 42.0 527.161621 40.0 545.173096 91.0 560.672119 30.0 587.177429 31.0 707.228271 92.0 1005.319824 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333478 PEPMASS=697.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 518.3123 Da; putative annotation: N/A; putative formula: C25H47N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333478 SCANS=11939 56.310902 101.0 59.012798 738.0 66.335403 104.0 68.3116 94.0 68.370796 89.0 68.4021 123.0 71.012901 324.0 71.412201 124.0 74.466499 106.0 74.471001 152.0 78.918098 94.0 85.028503 131.0 87.007896 97.0 89.023598 390.0 91.939697 117.0 101.023399 669.0 103.074303 174.0 113.023598 202.0 119.033997 154.0 125.023697 214.0 133.040207 120.0 161.044998 201.0 169.122803 558.0 184.0616 88.0 211.604507 161.0 235.082306 173.0 242.279007 97.0 253.217804 999.0 254.2211 195.0 267.197113 235.0 269.212402 117.0 303.507599 124.0 316.046692 98.0 321.769196 109.0 330.428589 109.0 336.435913 114.0 397.136292 838.0 415.146912 124.0 446.299286 111.0 491.1651 109.0 492.478302 130.0 512.818115 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333479 PEPMASS=529.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 336.1145 Da; putative annotation: N/A; putative formula: C16H20N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333479 SCANS=11940 109.375198 16.0 128.4617 15.0 131.901901 16.0 134.036697 108.0 149.060303 139.0 155.035599 22.0 173.045395 48.0 173.543793 212.0 176.049103 15.0 176.067795 24.0 178.026794 84.0 193.0504 999.0 194.053802 48.0 291.298706 16.0 355.105591 80.0 483.515991 17.0 529.159485 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333480 PEPMASS=514.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 321.0978 Da; putative annotation: N/A; putative formula: C12H20NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_158NEG:scan:5599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333480 SCANS=11941 57.4174 24.0 70.955803 23.0 71.014198 56.0 72.9935 102.0 73.0298 39.0 75.009399 27.0 85.030197 114.0 85.6539 23.0 89.024902 56.0 89.523804 20.0 95.014397 35.0 96.729202 25.0 99.009102 28.0 101.025002 39.0 103.004402 64.0 104.387703 25.0 113.025398 370.0 115.091904 25.0 126.510696 22.0 128.120697 26.0 131.035904 86.0 145.347107 21.0 163.026398 22.0 175.026596 48.0 177.325699 26.0 183.451599 25.0 193.037201 999.0 223.454407 24.0 313.215912 24.0 337.240997 54.0 338.245209 104.0 362.726715 23.0 470.304291 31.0 500.679688 25.0 514.277771 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333481 PEPMASS=411.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP015912 alpha-Hydroxyhippuric acid|2-benzamido-2-hydroxyacetic acid (delta mass: 217.0355 Da; putative annotation: N/A; putative formula: C15H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333481 SCANS=11942 65.038696 28.0 65.0392 33.0 65.039703 27.0 74.023697 24.0 74.0243 27.0 74.024902 21.0 93.031303 65.0 93.032204 253.0 93.032997 577.0 93.033897 928.0 93.034698 999.0 93.035599 670.0 93.0364 342.0 93.0373 99.0 93.038101 30.0 93.039001 20.0 108.707497 21.0 117.408401 19.0 118.049301 19.0 118.050499 28.0 118.051697 29.0 118.052902 19.0 121.028702 25.0 121.029999 24.0 150.050095 27.0 150.051804 97.0 150.053604 181.0 150.055298 261.0 150.057098 234.0 150.058807 145.0 150.060593 63.0 194.037094 26.0 194.039597 104.0 194.042206 199.0 194.0448 289.0 194.047302 257.0 194.049896 158.0 194.052505 66.0 194.054993 18.0 199.673599 19.0 215.036896 19.0 216.020599 58.0 216.023605 114.0 216.026596 164.0 216.029602 139.0 216.0327 82.0 216.035706 30.0 380.793488 21.0 380.800507 18.0 403.94809 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333482 PEPMASS=242.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 79.9636 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:3623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333482 SCANS=11943 85.0298 10.0 96.959602 12.0 96.960503 13.0 99.924301 19.0 99.925201 32.0 99.926201 37.0 99.927101 26.0 119.047897 12.0 119.049103 23.0 119.050301 31.0 119.051598 23.0 130.050995 10.0 134.035004 20.0 134.036499 34.0 134.037903 37.0 134.039398 24.0 135.041107 15.0 135.042603 35.0 135.044098 57.0 135.045593 61.0 135.047104 41.0 135.048599 21.0 145.030304 11.0 162.028793 13.0 162.030807 28.0 162.0327 33.0 162.034698 23.0 162.036697 11.0 163.032806 56.0 163.034805 234.0 163.036804 555.0 163.038696 903.0 163.040695 999.0 163.042694 687.0 163.044601 364.0 163.0466 114.0 163.048599 40.0 163.050598 26.0 163.052597 18.0 242.987595 17.0 242.991196 41.0 242.994797 67.0 242.998398 71.0 243.001999 46.0 243.0056 22.0 243.117096 12.0 243.120697 25.0 243.124298 33.0 243.127899 25.0 243.1315 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333483 PEPMASS=805.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 438.1109 Da; putative annotation: N/A; putative formula: C19H24N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333483 SCANS=11944 77.042099 27.0 99.004799 37.0 100.006599 22.0 101.024696 25.0 115.040001 23.0 119.049698 240.0 125.994102 228.0 127.003601 796.0 129.069901 29.0 131.047806 69.0 132.057404 22.0 141.019104 999.0 142.035294 24.0 145.026596 38.0 147.041306 22.0 152.980698 28.0 153.020798 132.0 156.063599 28.0 157.061493 30.0 157.986603 23.0 159.028397 35.0 161.063599 32.0 163.038101 888.0 164.044296 40.0 170.991394 58.0 173.057098 115.0 177.053894 30.0 177.145004 20.0 185.056 189.0 189.003906 543.0 201.055099 439.0 202.060196 23.0 203.018295 293.0 203.067703 26.0 217.0634 31.0 218.748505 20.0 219.065002 442.0 221.027496 302.0 222.031906 33.0 223.362595 22.0 229.049194 711.0 230.055801 21.0 231.768204 24.0 245.048904 64.0 273.041687 830.0 282.972992 25.0 335.03949 322.0 336.031891 44.0 367.066498 228.0 437.114899 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333484 PEPMASS=809.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 496.2675 Da; putative annotation: N/A; putative formula: C26H40O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3139:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333484 SCANS=11945 121.038803 27.0 123.045403 41.0 137.059692 31.0 207.099304 498.0 219.101807 65.0 231.162292 41.0 312.133789 49.0 313.144714 999.0 671.21283 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333485 PEPMASS=574.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 192.0638 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333485 SCANS=11946 59.013599 88.0 68.774902 32.0 70.022499 26.0 71.013603 119.0 85.055199 37.0 86.786102 29.0 87.008598 97.0 89.024399 594.0 92.063004 30.0 101.0243 189.0 113.024399 135.0 119.034698 175.0 126.056198 36.0 142.050797 45.0 143.035507 42.0 154.050903 95.0 161.045395 209.0 168.066696 58.0 177.040695 49.0 179.056 999.0 184.0616 79.0 191.056 677.0 296.320496 37.0 320.430115 36.0 345.04071 43.0 563.990479 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333486 PEPMASS=241.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 60.0202 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333486 SCANS=11947 59.012699 166.0 68.994499 20.0 79.956001 31.0 80.963898 22.0 102.000702 24.0 112.976601 10.0 112.9841 48.0 126.000397 20.0 130.991898 12.0 137.000595 17.0 149.0233 26.0 151.002502 25.0 154.991898 54.0 157.007401 33.0 161.034195 22.0 162.054703 50.0 164.046295 50.0 166.026001 362.0 167.029907 20.0 179.070801 18.0 179.106796 12.0 180.991104 12.0 181.049606 999.0 181.064896 19.0 182.053207 76.0 192.987595 16.0 196.983307 33.0 197.116806 36.0 200.995804 21.0 218.059204 23.0 220.983093 59.0 221.002502 17.0 223.098206 10.0 240.987 66.0 241.071396 86.0 241.105896 99.0 241.144394 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333487 PEPMASS=675.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 512.3001 Da; putative annotation: N/A; putative formula: C29H52O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333487 SCANS=11948 55.018002 16.0 59.012901 252.0 71.012901 181.0 73.028603 243.0 81.0336 20.0 83.013 80.0 85.028603 60.0 87.007896 26.0 87.044197 11.0 89.023598 173.0 95.013 13.0 97.028603 128.0 99.008102 12.0 99.044197 11.0 101.023598 999.0 103.0392 107.0 113.023598 139.0 115.0392 90.0 119.034103 91.0 125.023598 19.0 127.039299 10.0 131.034302 55.0 143.034302 192.0 145.050201 33.0 159.029602 11.0 161.044907 427.0 163.060593 248.0 179.056107 23.0 205.071396 135.0 247.082306 219.0 265.093506 22.0 397.224792 11.0 483.297211 58.0 629.35498 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333488 PEPMASS=769.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 560.1178 Da; putative annotation: N/A; putative formula: C27H28O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333488 SCANS=11949 57.033501 83.0 57.6675 75.0 59.012798 125.0 64.187401 89.0 64.939499 77.0 72.589996 87.0 79.874496 85.0 85.028503 999.0 99.9105 96.0 115.813797 95.0 118.030602 91.0 124.741699 82.0 125.626801 97.0 129.018204 251.0 147.029007 272.0 191.019104 966.0 208.233902 84.0 209.0298 820.0 240.065903 96.0 248.767593 99.0 303.504303 121.0 467.029388 106.0 668.145996 98.0 675.245178 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333489 PEPMASS=549.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333489 SCANS=11950 58.326401 11.0 59.013901 54.0 69.008102 14.0 71.013603 66.0 74.7248 13.0 74.758202 12.0 77.828003 12.0 81.737198 12.0 82.823502 12.0 87.008904 32.0 89.0243 193.0 89.027397 13.0 97.5578 11.0 100.734398 12.0 101.0243 97.0 113.024498 48.0 119.035301 50.0 121.704697 14.0 129.865097 11.0 143.0354 30.0 146.003998 13.0 161.045303 80.0 179.056198 319.0 190.843994 12.0 202.078598 999.0 203.082108 171.0 220.454697 13.0 221.066895 169.0 256.727814 13.0 323.099304 28.0 341.108398 44.0 503.110596 23.0 503.164307 918.0 503.212189 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333490 PEPMASS=160.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 11.8848 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220903_ACN_8:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333490 SCANS=11951 51.487 80.0 54.1964 67.0 57.034 98.0 59.013199 473.0 71.013397 713.0 72.992599 144.0 73.0289 660.0 81.033897 127.0 83.013397 140.0 85.029198 999.0 89.024101 273.0 95.013901 127.0 97.028999 120.0 98.971703 187.0 99.008598 181.0 101.024399 210.0 113.0243 214.0 131.035004 561.0 160.892502 660.0 160.930695 397.0 161.046295 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333491 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333491 SCANS=11952 59.013199 389.0 71.013298 189.0 81.034302 171.0 83.013603 26.0 83.049896 999.0 85.033699 19.0 89.0242 79.0 93.0345 152.0 97.042702 18.0 101.024399 48.0 109.029404 195.0 111.044998 67.0 111.480598 20.0 113.024696 38.0 114.992104 18.0 115.055298 34.0 117.034698 70.0 119.050201 407.0 121.029602 496.0 123.045197 762.0 125.024498 48.0 131.050003 99.0 132.058105 38.0 133.065903 166.0 135.045105 21.0 135.162201 20.0 137.024399 340.0 145.029495 316.0 145.066605 22.0 147.045197 566.0 151.003494 28.0 155.035004 382.0 159.045197 23.0 161.060898 678.0 163.0401 288.0 165.019608 161.0 175.024994 26.0 177.055405 137.0 180.042892 146.0 189.055695 131.0 195.065994 245.0 205.050598 174.0 235.061005 70.0 243.087601 112.0 249.076401 24.0 265.072998 107.0 319.102997 193.0 366.920013 21.0 421.151215 33.0 465.141205 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333492 PEPMASS=553.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 356.1467 Da; putative annotation: N/A; putative formula: C14H26N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C1:scan:947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333492 SCANS=11953 64.018501 134.0 73.691498 132.0 85.327103 99.0 96.959297 113.0 99.008797 109.0 107.218903 122.0 123.008797 113.0 138.032898 173.0 153.056702 140.0 178.387894 121.0 178.815598 108.0 181.014603 181.0 182.022797 604.0 183.030502 150.0 196.074402 746.0 197.045197 999.0 211.097794 743.0 235.713593 135.0 341.088593 341.0 434.654388 133.0 553.19281 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333493 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 188.0834 Da; putative annotation: N/A; putative formula: C12H12O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060112:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333493 SCANS=11954 86.494904 23.0 86.569099 27.0 98.7528 23.0 102.357903 26.0 107.051697 23.0 110.893303 27.0 117.100304 23.0 121.201202 29.0 125.818298 24.0 131.409195 29.0 131.452698 27.0 131.4655 58.0 131.468796 60.0 131.4823 79.0 131.4879 110.0 131.496597 76.0 131.498505 65.0 131.504105 104.0 131.517395 45.0 131.5224 41.0 131.5271 37.0 131.539703 24.0 133.238403 30.0 136.016403 367.0 136.7164 25.0 137.023102 25.0 142.147797 23.0 149.244507 26.0 150.697205 23.0 151.039902 999.0 151.953201 24.0 152.043396 48.0 157.644394 24.0 175.075806 44.0 192.024704 26.0 293.257507 28.0 311.128387 151.0 314.634308 26.0 331.615387 27.0 340.359985 26.0 342.110596 83.0 348.51889 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333494 PEPMASS=272.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333494 SCANS=11955 59.013802 30.0 68.995598 18.0 71.013802 22.0 89.024498 49.0 92.995697 36.0 112.985703 50.0 117.071098 54.0 130.066299 84.0 136.040497 26.0 136.076996 59.0 137.023895 29.0 138.056595 34.0 147.0065 22.0 149.002106 27.0 156.955307 31.0 156.999496 26.0 158.951508 21.0 160.076996 546.0 161.080597 37.0 169.008499 114.0 170.988297 10.0 184.951096 30.0 185.118896 26.0 186.999298 31.0 189.014496 39.0 192.991898 19.0 202.961395 15.0 203.128998 83.0 204.066895 999.0 205.070297 109.0 208.984207 33.0 209.021606 10.0 212.998505 23.0 226.962097 16.0 243.055603 39.0 255.115601 22.0 256.037994 48.0 271.062592 122.0 271.118591 18.0 271.154999 28.0 271.229187 29.0 272.060211 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333495 PEPMASS=579.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 418.2209 Da; putative annotation: N/A; putative formula: C23H35N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333495 SCANS=11956 55.017399 25.0 57.033001 28.0 59.012402 383.0 59.0154 18.0 69.033203 10.0 71.012398 805.0 72.991699 13.0 73.028 266.0 75.007301 16.0 81.032898 14.0 83.012398 73.0 85.022903 12.0 85.028 265.0 87.007202 41.0 89.023003 370.0 95.012497 45.0 96.958702 13.0 96.968102 56.0 97.027901 36.0 99.007301 103.0 101.023003 999.0 111.007599 15.0 112.984398 18.0 113.023102 519.0 115.038803 12.0 119.0336 149.0 125.023102 63.0 129.018097 19.0 131.033493 42.0 137.0233 29.0 143.033798 98.0 159.0289 93.0 161.044495 543.0 179.055099 74.0 189.111404 11.0 205.034805 10.0 209.153793 61.0 221.066605 27.0 233.065994 14.0 245.067596 25.0 263.078796 18.0 323.096985 11.0 371.207886 548.0 533.260925 769.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333496 PEPMASS=555.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 212.0527 Da; putative annotation: N/A; putative formula: C3H14N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096882_n:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333496 SCANS=11957 52.866299 26.0 59.012402 69.0 65.169601 32.0 73.028 41.0 78.957199 30.0 80.654999 35.0 83.702202 31.0 114.054497 31.0 146.080704 45.0 149.059296 160.0 150.029999 46.0 152.370499 32.0 161.059998 76.0 165.054794 124.0 172.720596 39.0 179.070297 586.0 180.041504 48.0 181.050003 95.0 182.057693 197.0 195.064896 296.0 196.073807 104.0 197.045303 76.0 197.080902 510.0 207.630402 35.0 213.075394 36.0 249.076706 65.0 251.092194 90.0 269.082703 150.0 271.096405 71.0 275.107208 71.0 283.098511 63.0 343.118591 999.0 347.115387 61.0 393.155792 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333497 PEPMASS=985.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.5386 Da; putative annotation: N/A; putative formula: C45H76O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN12b:scan:9796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333497 SCANS=11958 71.0121 193.0 72.991402 344.0 73.027802 25.0 75.007004 25.0 83.012199 15.0 85.027802 224.0 87.007103 44.0 89.022697 154.0 95.012199 52.0 97.027901 29.0 97.0644 17.0 99.007202 30.0 101.022797 181.0 103.002098 84.0 105.017799 155.0 113.022903 581.0 119.033302 42.0 125.022903 43.0 129.017899 33.0 131.033295 67.0 133.012802 39.0 137.0961 18.0 143.033493 18.0 157.013107 25.0 161.007706 173.0 161.043793 25.0 163.023605 15.0 171.101303 161.0 175.023605 111.0 179.054993 22.0 183.137802 18.0 193.034195 552.0 211.132904 127.0 221.065506 18.0 221.117706 22.0 229.143799 104.0 235.082108 39.0 239.128494 22.0 249.024399 34.0 277.21701 312.0 291.196808 52.0 309.207001 70.0 327.217407 999.0 397.134796 196.0 415.144989 97.0 423.28949 20.0 647.345276 15.0 823.377686 234.0 879.362976 33.0 985.395874 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333498 PEPMASS=329.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.1826 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333498 SCANS=11959 69.034203 46.0 81.034203 17.0 83.013397 27.0 95.013802 45.0 97.029404 38.0 107.013901 53.0 123.008698 37.0 123.045197 46.0 124.016998 12.0 125.024399 364.0 130.164505 10.0 151.003693 244.0 167.035095 92.0 169.014206 887.0 191.034103 12.0 211.207108 45.0 257.212189 999.0 285.207092 22.0 329.124603 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333499 PEPMASS=587.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 328.0087 Da; putative annotation: N/A; putative formula: C14H8N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_F5_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333499 SCANS=11960 51.3955 19.0 56.285599 20.0 60.943802 21.0 71.1521 21.0 74.072899 20.0 78.957802 999.0 84.836403 22.0 88.714699 22.0 93.961601 24.0 96.968498 412.0 111.018799 65.0 120.968498 26.0 137.163498 24.0 138.979202 70.0 141.034805 21.0 147.609604 28.0 150.979095 71.0 161.802505 23.0 162.729294 21.0 162.786606 21.0 166.425598 21.0 180.906998 91.0 187.056305 24.0 194.791702 22.0 198.917496 309.0 201.404495 23.0 210.783203 22.0 211.001007 140.0 216.928101 43.0 240.928696 291.0 241.012207 337.0 280.02359 55.0 282.939209 65.0 294.940094 52.0 312.949585 152.0 323.029602 380.0 334.129608 25.0 342.960693 51.0 360.971893 109.0 381.971405 27.0 424.977295 82.0 460.239288 26.0 466.989594 38.0 514.699829 26.0 525.397827 28.0 569.021301 32.0 587.031921 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333500 PEPMASS=516.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 215.0792 Da; putative annotation: N/A; putative formula: C9H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G12:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333500 SCANS=11961 51.6166 12.0 59.0107 20.0 59.013199 209.0 62.426998 11.0 68.440498 11.0 71.013199 45.0 78.240799 17.0 78.391403 13.0 81.524597 14.0 85.029198 57.0 99.195099 14.0 113.024101 21.0 115.040199 25.0 119.827599 14.0 123.009003 76.0 124.016701 186.0 138.032303 215.0 139.004898 20.0 139.0401 999.0 145.345993 17.0 161.046005 30.0 165.055496 146.0 181.050903 35.0 203.057098 29.0 234.420197 15.0 283.082489 354.0 283.111511 30.0 343.104187 32.0 436.951813 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333501 PEPMASS=388.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 47.4911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:3142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333501 SCANS=11962 59.012501 740.0 60.0158 16.0 61.9869 53.0 69.032997 11.0 71.012398 66.0 78.957703 21.0 84.989502 14.0 87.0075 12.0 89.022903 221.0 97.7155 40.0 101.023201 90.0 113.022903 70.0 119.0336 86.0 125.095802 22.0 141.015503 289.0 142.019104 179.0 143.034103 39.0 152.994598 69.0 157.122894 18.0 161.044907 61.0 164.034393 35.0 171.101898 32.0 179.054794 264.0 180.058807 39.0 180.989395 32.0 186.113205 12.0 199.000702 12.0 213.293793 14.0 228.065903 11.0 229.195602 14.0 279.232513 306.0 280.235413 889.0 280.253113 18.0 281.248413 261.0 283.242798 16.0 283.265594 180.0 284.246887 38.0 284.267487 999.0 285.270203 38.0 306.252289 21.0 327.233002 83.0 328.237305 95.0 328.285004 129.0 341.108612 827.0 342.111511 213.0 343.113098 11.0 388.156708 314.0 388.253998 167.0 388.301788 80.0 388.330811 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333502 PEPMASS=399.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.8386 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333502 SCANS=11963 44.996101 43.0 57.032501 19.0 57.974602 363.0 59.011799 375.0 60.014599 31.0 61.988201 19.0 69.033501 12.0 71.011497 296.0 72.0158 19.0 72.989899 12.0 79.017998 12.0 83.013702 12.0 84.019302 12.0 85.025803 145.0 86.030502 50.0 87.005699 51.0 88.011398 12.0 89.022903 999.0 90.025497 65.0 95.011803 12.0 96.044701 12.0 97.025101 121.0 98.025803 12.0 99.012001 12.0 99.739098 12.0 100.0383 75.0 101.021797 233.0 102.025803 12.0 107.038696 19.0 112.037903 31.0 113.021797 539.0 114.026604 131.0 115.0373 139.0 119.0327 310.0 120.032898 31.0 131.032104 153.0 141.018997 25.0 142.048904 213.0 143.035507 62.0 149.042297 53.0 159.031998 19.0 160.0616 134.0 161.042801 189.0 162.048401 19.0 178.519501 19.0 179.055099 551.0 180.060699 58.0 221.064804 253.0 263.072906 25.0 340.122498 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333503 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 42.1989 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta16_18HRS_C_LIPID_153_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333503 SCANS=11964 106.112099 294.0 152.108505 529.0 153.063095 382.0 155.048706 177.0 160.152206 627.0 167.089493 511.0 193.087601 628.0 195.029404 695.0 211.229507 999.0 212.240295 685.0 213.214996 332.0 227.205399 666.0 237.258194 351.0 255.361893 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333504 PEPMASS=615.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.0785 Da; putative annotation: N/A; putative formula: C20H24O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D013d-14:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333504 SCANS=11965 53.466 227.0 58.229401 179.0 59.012501 300.0 85.028198 774.0 91.367897 225.0 91.869797 258.0 93.958603 189.0 94.260696 198.0 95.012199 290.0 104.777 203.0 113.023201 999.0 139.038406 219.0 175.0242 253.0 189.055801 268.0 219.065903 255.0 280.448914 264.0 359.113708 356.0 439.071686 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333505 PEPMASS=404.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.9914 Da; putative annotation: N/A; putative formula: C6H7N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC140:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333505 SCANS=11966 59.012299 234.0 61.986801 69.0 71.012299 253.0 72.991699 31.0 73.028 23.0 75.007103 173.0 83.048798 112.0 85.028 477.0 87.007103 140.0 89.023201 67.0 91.903702 46.0 95.012398 126.0 96.015602 19.0 99.007301 198.0 103.002296 75.0 113.023003 999.0 113.030998 34.0 114.026497 71.0 115.002502 64.0 117.018097 108.0 128.891098 21.0 129.0186 37.0 134.060196 83.0 136.074707 21.0 148.075806 23.0 175.023895 354.0 175.037598 22.0 189.076401 23.0 191.106995 39.0 193.123093 61.0 214.987198 78.0 227.084503 305.0 228.089005 91.0 229.079498 27.0 244.998398 22.0 257.128998 36.0 308.97171 21.0 313.015106 22.0 314.018585 21.0 317.125793 39.0 327.135406 83.0 328.137909 29.0 343.994293 77.0 358.009888 111.0 369.026886 30.0 369.156708 156.0 402.959412 22.0 403.116913 862.0 403.169586 26.0 404.120209 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333506 PEPMASS=401.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 46.0022 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.LWS1_neg:scan:2704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333506 SCANS=11967 119.050301 17.0 133.027298 12.0 134.036499 621.0 135.040497 38.0 141.102402 13.0 149.059296 86.0 150.063599 14.0 178.026596 111.0 193.0495 999.0 194.053101 87.0 195.054504 13.0 197.127396 25.0 241.117401 45.0 313.137207 72.0 355.100708 209.0 356.104614 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333507 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 160.0369 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333507 SCANS=11968 59.013199 188.0 71.013298 105.0 77.504501 71.0 78.7985 80.0 79.380096 80.0 91.608902 88.0 99.480301 90.0 101.0242 199.0 103.731003 96.0 169.826996 87.0 176.567307 102.0 253.173798 88.0 299.165314 999.0 314.038696 107.0 461.221405 423.0 593.261108 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333508 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pumiloside (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8440:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333508 SCANS=11969 137.178101 66.0 183.052399 474.0 183.104095 110.0 239.053802 73.0 278.943787 57.0 279.075287 867.0 291.106812 94.0 307.081787 83.0 314.078094 68.0 331.102692 57.0 337.089294 249.0 352.129211 50.0 353.122498 41.0 370.138489 78.0 511.174713 999.0 533.262695 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333509 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333509 SCANS=11970 55.0182 104.0 57.034 215.0 59.0103 31.0 59.013302 680.0 60.313599 23.0 67.018501 30.0 70.5243 24.0 71.007004 23.0 71.009903 48.0 71.013397 661.0 72.9925 101.0 73.029198 146.0 75.0084 163.0 77.827698 27.0 83.013702 175.0 85.029297 999.0 87.008598 72.0 89.0242 450.0 93.780098 25.0 99.008797 166.0 101.0243 132.0 107.931702 276.0 109.93 151.0 112.173302 26.0 113.024597 215.0 115.939903 55.0 116.927101 49.0 116.9347 647.0 117.938202 60.0 121.509399 30.0 123.045097 42.0 123.902199 62.0 125.899803 149.0 129.019394 128.0 131.035294 97.0 135.030304 177.0 135.045502 42.0 147.029999 47.0 149.045807 100.0 176.017303 31.0 178.417007 34.0 188.985107 47.0 207.030197 101.0 207.087708 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333510 PEPMASS=607.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 518.3613 Da; putative annotation: N/A; putative formula: C32H54OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:3179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333510 SCANS=11971 52.228001 88.0 59.013302 999.0 68.611702 86.0 68.995003 139.0 71.0131 531.0 72.992599 401.0 80.297798 106.0 89.0243 749.0 94.995102 101.0 101.024498 463.0 104.509102 88.0 105.019699 97.0 112.986 248.0 113.024803 237.0 119.035004 97.0 125.097397 110.0 132.492905 103.0 155.027206 98.0 179.055695 459.0 219.467194 104.0 237.597107 107.0 255.234802 179.0 469.379395 116.0 555.442383 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333511 PEPMASS=580.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 274.063 Da; putative annotation: N/A; putative formula: C18H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333511 SCANS=11972 62.525501 64.0 68.011597 212.0 74.023499 91.0 77.336304 60.0 88.523003 60.0 103.254997 61.0 113.009003 68.0 128.034698 999.0 133.571396 59.0 134.855896 63.0 138.322601 57.0 143.045105 931.0 150.7202 72.0 153.065506 81.0 160.0065 394.0 179.045105 457.0 185.055603 74.0 185.158295 68.0 210.087708 399.0 241.082397 74.0 254.078796 579.0 272.089111 656.0 288.065613 70.0 294.41449 64.0 304.059906 89.0 306.076691 632.0 355.899292 75.0 578.631226 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333512 PEPMASS=253.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:Chabo_10_neg:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333512 SCANS=11973 81.034302 27.0 83.049896 30.0 85.029198 36.0 95.049797 59.0 97.029404 26.0 97.065598 24.0 99.0448 20.0 107.050102 39.0 109.029602 29.0 109.065804 50.0 111.044998 56.0 113.024597 25.0 119.086502 18.0 121.065903 67.0 123.044899 47.0 123.081497 67.0 125.024399 18.0 125.060699 48.0 133.065796 40.0 135.045303 17.0 135.081406 39.0 137.060699 57.0 137.097198 78.0 139.039795 56.0 139.076508 38.0 141.056305 18.0 147.081696 111.0 149.060593 36.0 149.097107 28.0 151.039993 16.0 151.076508 60.0 163.076797 39.0 165.055496 35.0 165.092194 322.0 167.071198 41.0 173.097504 42.0 175.077805 18.0 179.071503 30.0 181.087006 50.0 191.071198 102.0 191.108002 203.0 193.086807 31.0 209.047699 16.0 209.081696 286.0 209.099701 16.0 209.116898 71.0 235.060898 42.0 235.097 75.0 253.072403 725.0 253.108505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333513 PEPMASS=533.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Oxo-2-deoxyadenosine (delta mass: 267.0971 Da; putative annotation: N/A; putative formula: C10H13N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333513 SCANS=11974 51.861 55.0 56.9161 57.0 60.187901 61.0 61.293201 78.0 75.0121 60.0 79.129204 56.0 85.691101 62.0 100.0047 61.0 111.019203 84.0 176.057297 999.0 182.113907 60.0 218.064194 446.0 218.0914 230.0 266.089508 689.0 303.167297 99.0 307.209412 85.0 444.070587 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333514 PEPMASS=673.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 563.3932 Da; putative annotation: N/A; putative formula: C31H53N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333514 SCANS=11975 54.982101 11.0 55.082001 11.0 63.868599 11.0 67.029602 21.0 67.112701 11.0 80.037498 46.0 81.045197 91.0 83.849297 12.0 93.045502 67.0 109.200302 15.0 110.072403 630.0 110.6455 13.0 137.035294 35.0 154.062302 455.0 199.169998 56.0 211.912292 14.0 238.181702 53.0 274.229401 42.0 292.240387 59.0 304.131714 15.0 327.147186 16.0 336.229706 999.0 354.182587 18.0 359.029785 14.0 421.661987 15.0 424.078094 15.0 604.555725 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333515 PEPMASS=675.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 496.2513 Da; putative annotation: N/A; putative formula: C35H32N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333515 SCANS=11976 58.244202 124.0 59.013199 849.0 62.335999 127.0 63.0485 102.0 71.013199 671.0 82.063904 129.0 85.029099 181.0 89.024002 537.0 91.892303 156.0 101.0243 391.0 113.0243 428.0 119.034897 223.0 137.562195 150.0 161.254807 138.0 163.203201 132.0 179.056107 329.0 203.0979 142.0 214.558304 130.0 221.066803 358.0 453.23349 288.0 554.950195 174.0 615.284973 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333516 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:rice_01mgmL_neg_2:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333516 SCANS=11977 58.028801 607.0 59.0126 24.0 85.039497 22.0 91.555397 10.0 93.0336 87.0 108.044296 33.0 110.059898 11.0 122.059998 17.0 124.075996 19.0 135.031006 26.0 137.023193 36.0 138.055206 29.0 144.563095 11.0 150.055206 999.0 152.070496 28.0 167.0672 17.0 167.082001 264.0 167.106796 23.0 168.065903 600.0 178.0504 218.0 209.092804 870.0 219.683502 25.0 219.709396 19.0 222.100906 10.0 244.097107 21.0 272.987915 32.0 287.103394 25.0 303.133301 31.0 305.114105 29.0 347.125092 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333517 PEPMASS=455.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 276.1576 Da; putative annotation: N/A; putative formula: C13H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333517 SCANS=11978 54.417301 43.0 58.9408 48.0 59.012402 999.0 60.085098 42.0 71.012299 635.0 72.443001 52.0 73.027901 139.0 83.012497 75.0 85.028 296.0 89.022797 290.0 90.913696 49.0 91.489799 51.0 92.106697 72.0 92.111504 100.0 93.025703 43.0 93.436401 52.0 94.877098 47.0 99.007202 89.0 101.023003 604.0 113.023003 271.0 114.8619 48.0 131.033798 179.0 145.443497 61.0 150.083801 49.0 161.044601 256.0 172.689697 50.0 181.931 58.0 233.154205 86.0 248.462204 61.0 253.038498 67.0 277.165588 674.0 394.494293 57.0 395.209198 107.0 409.207611 542.0 413.220398 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333518 PEPMASS=467.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid - 40.0 eV (delta mass: 298.105 Da; putative annotation: N/A; putative formula: C9H23N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333518 SCANS=11979 50.5597 11.0 59.013802 25.0 62.365002 10.0 69.0345 36.0 71.013802 26.0 78.011101 58.0 79.018898 29.0 81.034897 19.0 85.024498 12.0 85.029198 12.0 85.846397 10.0 91.461502 12.0 93.034302 15.0 95.013901 30.0 95.050301 32.0 97.029297 22.0 107.013901 224.0 112.582397 13.0 117.9757 12.0 122.037598 45.0 123.008698 110.0 123.035896 29.0 123.045303 999.0 124.016602 205.0 125.015404 25.0 125.024498 481.0 129.169098 13.0 151.003998 49.0 151.177597 13.0 152.343506 14.0 153.043396 23.0 153.055893 449.0 153.065903 12.0 168.006805 16.0 169.014404 407.0 219.749298 13.0 253.037796 16.0 280.245392 13.0 313.05719 391.0 382.432007 13.0 432.610596 18.0 460.328186 17.0 467.119904 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333519 PEPMASS=447.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sordariol (delta mass: 224.1098 Da; putative annotation: N/A; putative formula: C10H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333519 SCANS=11980 131.051895 104.0 133.064194 48.0 143.048996 204.0 149.059097 267.0 151.074005 52.0 159.049805 55.0 161.060303 453.0 177.055695 230.0 179.070602 250.0 223.097794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333520 PEPMASS=929.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 68.2801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:GS2-1-1-DI:scan:4871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333520 SCANS=11981 152.995605 23.0 185.027893 15.0 223.001694 15.0 241.012207 96.0 281.247803 167.0 282.252014 11.0 297.037506 16.0 417.239502 87.0 579.294495 93.0 597.303406 13.0 861.551208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333521 PEPMASS=289.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ile (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333521 SCANS=11982 89.020897 94.0 113.034103 177.0 130.088104 999.0 131.089706 76.0 137.028702 19.0 155.1203 21.0 165.046906 85.0 173.075897 22.0 181.098099 45.0 183.115997 135.0 183.151901 34.0 201.121994 35.0 227.097 526.0 227.145294 25.0 227.154297 75.0 245.118896 299.0 289.086487 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333522 PEPMASS=437.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 216.9212 Da; putative annotation: N/A; putative formula: N3O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333522 SCANS=11983 58.0289 48.0 59.012901 388.0 71.012901 134.0 72.992203 35.0 73.028603 33.0 75.007797 27.0 78.958397 28.0 80.964302 46.0 82.029099 36.0 83.012901 97.0 85.028603 52.0 86.023804 27.0 87.007896 88.0 89.023499 232.0 96.959396 90.0 97.028503 21.0 99.007896 22.0 99.987503 34.0 100.035797 34.0 100.039597 999.0 100.043404 34.0 100.093201 23.0 100.987297 27.0 101.019798 33.0 101.023697 576.0 112.039597 377.0 113.023598 51.0 119.034203 413.0 124.039597 24.0 125.023598 22.0 128.0345 87.0 136.039795 67.0 140.034607 46.0 142.050293 105.0 154.0504 104.0 160.061005 94.0 168.066193 39.0 184.061295 28.0 202.071793 255.0 216.087494 29.0 220.082703 49.0 224.637695 24.0 234.0979 289.0 303.363586 28.0 317.054901 92.0 377.15741 21.0 437.045502 33.0 437.082886 191.0 437.120605 50.0 437.178009 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333523 PEPMASS=219.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 26.0242 Da; putative annotation: N/A; putative formula: CH2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person09_plasma_elder_NEG:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333523 SCANS=11984 64.485497 25.0 64.485901 27.0 101.005203 27.0 101.005997 29.0 101.006798 23.0 101.023598 25.0 101.024399 41.0 101.0252 48.0 101.025902 39.0 109.9104 25.0 109.911301 49.0 109.912201 58.0 109.913002 48.0 109.913902 26.0 116.038399 33.0 116.039299 74.0 116.040298 104.0 116.041199 104.0 116.042198 73.0 116.043098 33.0 117.033997 59.0 117.035004 224.0 117.036003 439.0 117.036903 564.0 117.037903 507.0 117.038803 311.0 117.039803 114.0 157.077194 23.0 174.041397 39.0 174.043198 96.0 174.044907 148.0 174.0466 158.0 174.048401 117.0 174.050095 55.0 175.036697 108.0 175.038498 399.0 175.040207 774.0 175.042007 999.0 175.043701 907.0 175.045502 571.0 175.047195 226.0 175.048996 40.0 197.326508 38.0 197.328598 51.0 197.330704 48.0 197.332794 32.0 219.064606 44.0 219.067093 66.0 219.069504 67.0 219.072006 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333524 PEPMASS=246.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m13:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333524 SCANS=11985 59.008701 91.0 71.008598 51.0 71.151001 28.0 74.019798 58.0 75.004097 30.0 78.954803 866.0 79.953102 339.0 80.961304 261.0 85.026199 186.0 89.021797 63.0 92.0233 48.0 94.028397 101.0 96.0439 72.0 96.959198 348.0 96.968597 484.0 101.023399 25.0 106.980003 144.0 108.020599 207.0 109.028999 94.0 110.9842 139.0 111.007896 27.0 112.039597 27.0 116.071098 63.0 123.044197 999.0 124.0065 323.0 124.047699 70.0 126.002197 94.0 128.034393 122.0 129.018295 176.0 130.086395 52.0 135.030396 660.0 136.931396 78.0 141.012207 61.0 151.025406 241.0 152.010605 501.0 152.995407 144.0 164.070908 101.0 167.034195 986.0 167.069702 27.0 168.037598 81.0 169.049896 69.0 171.005402 60.0 180.921799 57.0 186.022293 53.0 188.985901 105.0 203.001602 96.0 204.033203 128.0 245.043198 140.0 246.991699 410.0 247.113098 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333525 PEPMASS=277.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 (delta mass: 77.9777 Da; putative annotation: N/A; putative formula: CH2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m33:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333525 SCANS=11986 78.954803 55.0 89.021599 19.0 96.968803 76.0 124.006599 17.0 131.036896 136.0 144.044495 30.0 146.081299 20.0 157.052597 119.0 158.059692 24.0 170.048004 24.0 172.076294 83.0 183.056 34.0 197.072006 26.0 198.079102 28.0 199.087296 999.0 200.090698 131.0 277.065704 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333526 PEPMASS=629.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 206.0424 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333526 SCANS=11987 81.034599 17.0 83.013802 63.0 83.050201 185.0 85.029404 55.0 87.008797 23.0 88.987999 14.0 93.034599 39.0 99.008797 536.0 99.012703 19.0 101.024399 39.0 109.029602 57.0 111.008797 170.0 111.045197 270.0 112.988098 999.0 112.994904 27.0 113.024498 38.0 115.0037 86.0 117.019501 12.0 121.029602 97.0 123.045197 406.0 123.053001 11.0 125.024498 13.0 127.004204 12.0 127.0401 16.0 129.019394 171.0 137.024506 134.0 142.998703 156.0 145.014297 218.0 145.029404 34.0 147.910202 11.0 147.919998 17.0 155.035004 275.0 159.029999 11.0 161.024796 12.0 161.045593 177.0 163.039993 11.0 173.009201 447.0 175.024796 27.0 202.078796 220.0 202.095901 60.0 202.100601 30.0 205.035507 47.0 273.0979 16.0 285.098114 54.0 317.087891 77.0 321.119812 11.0 421.150085 18.0 423.129791 676.0 591.229675 15.0 629.2052 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333527 PEPMASS=669.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 490.3667 Da; putative annotation: N/A; putative formula: C31H54S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333527 SCANS=11988 53.633301 154.0 57.388 169.0 59.012199 851.0 69.013603 173.0 71.012199 644.0 89.022797 999.0 100.4561 213.0 101.023102 323.0 113.022903 577.0 119.033798 307.0 123.7052 234.0 149.047195 172.0 179.055695 385.0 338.148712 217.0 346.556702 209.0 355.321106 226.0 379.987915 236.0 410.519897 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333528 PEPMASS=687.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097010_n:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333528 SCANS=11989 59.012199 167.0 62.0173 54.0 62.803799 59.0 71.012398 62.0 75.007301 94.0 112.984299 79.0 113.023003 95.0 125.059196 66.0 125.095703 110.0 145.085297 73.0 145.286301 62.0 154.932297 77.0 169.086594 111.0 171.101898 590.0 172.104996 100.0 181.123093 86.0 225.073502 66.0 225.1129 498.0 228.278107 70.0 229.777405 65.0 271.096588 87.0 295.190002 67.0 299.165588 541.0 317.726593 82.0 450.541809 80.0 461.218597 999.0 525.137573 89.0 564.798523 77.0 582.409485 78.0 611.021606 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333529 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333529 SCANS=11990 59.013699 53.0 69.034698 20.0 71.013901 91.0 73.029503 66.0 78.959099 16.0 83.013901 30.0 85.029503 66.0 87.008797 307.0 97.029503 33.0 99.008797 76.0 101.024399 65.0 101.844803 11.0 113.024498 12.0 117.019402 54.0 125.024399 48.0 125.573303 10.0 141.019394 24.0 147.828796 10.0 159.029602 27.0 161.045593 204.0 179.056198 999.0 179.063095 17.0 319.239502 10.0 341.109314 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333530 PEPMASS=441.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 248.1128 Da; putative annotation: N/A; putative formula: C9H20N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:15290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333530 SCANS=11991 134.036697 235.0 149.059906 51.0 193.051102 999.0 194.053406 52.0 207.065308 32.0 400.877502 24.0 423.2883 20.0 441.157013 153.0 441.271606 28.0 441.325012 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333531 PEPMASS=311.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 162.0369 Da; putative annotation: N/A; putative formula: C7H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333531 SCANS=11992 59.0168 616.0 71.017197 277.0 72.8526 94.0 73.0261 94.0 73.0327 156.0 83.011803 67.0 85.027199 202.0 89.025597 722.0 89.034203 155.0 90.033798 69.0 101.0252 733.0 113.028 486.0 119.031898 120.0 131.019699 314.0 131.0401 565.0 144.085098 44.0 149.027298 112.0 149.046799 223.0 161.047806 371.0 179.054001 196.0 180.066803 98.0 191.056107 278.0 311.080292 999.0 311.100494 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333532 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 240.0397 Da; putative annotation: N/A; putative formula: C18H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:3015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333532 SCANS=11993 59.012199 999.0 62.7817 144.0 71.012398 276.0 85.027901 204.0 88.441002 184.0 89.022903 340.0 89.612396 165.0 101.022499 253.0 110.5364 163.0 113.022697 292.0 118.1287 164.0 118.979797 227.0 148.989899 321.0 162.445404 174.0 179.055298 219.0 257.041107 284.0 272.346802 183.0 419.097595 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333533 PEPMASS=427.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 266.2097 Da; putative annotation: N/A; putative formula: C14H26N4O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333533 SCANS=11994 55.017502 32.0 57.0331 32.0 59.012501 325.0 71.012398 582.0 72.991402 30.0 73.028 307.0 83.012299 105.0 85.028 259.0 87.0075 45.0 88.039101 38.0 89.022903 234.0 91.798599 26.0 95.012199 36.0 97.028099 26.0 99.007401 127.0 101.023003 857.0 113.023003 345.0 113.034203 24.0 115.038498 25.0 115.919197 34.0 116.070396 186.0 119.033501 29.0 125.023399 45.0 129.102097 78.0 131.0336 48.0 134.035995 95.0 143.0336 50.0 149.059601 31.0 155.081299 31.0 159.028793 59.0 160.015396 131.0 161.022995 22.0 161.044296 316.0 169.133301 139.0 173.092102 35.0 175.039001 244.0 176.045898 36.0 186.123596 126.0 191.070206 75.0 193.049698 148.0 212.102905 23.0 230.113495 32.0 233.065903 35.0 235.060806 87.0 249.133804 999.0 250.137604 38.0 293.124115 22.0 339.241394 31.0 381.176208 371.0 383.229187 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333534 PEPMASS=667.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 474.1611 Da; putative annotation: N/A; putative formula: C19H22N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333534 SCANS=11995 59.012501 11.0 61.986801 14.0 91.8004 46.0 109.028198 69.0 116.927299 29.0 121.028503 13.0 123.043701 11.0 129.770294 10.0 133.028305 42.0 134.035995 22.0 135.043793 165.0 137.0233 40.0 147.044601 13.0 150.031601 15.0 161.023499 112.0 178.026596 20.0 179.033905 100.0 182.658096 11.0 189.055099 33.0 193.049698 999.0 194.053497 40.0 265.049713 12.0 267.066498 10.0 279.088196 10.0 294.053497 15.0 309.037903 13.0 311.056885 11.0 351.084503 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333535 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333535 SCANS=11996 59.013802 20.0 64.567802 10.0 65.003304 24.0 70.122299 11.0 70.2118 10.0 81.0345 233.0 83.013802 74.0 83.362602 11.0 86.073997 10.0 95.050301 17.0 107.013901 38.0 123.045197 833.0 124.880898 11.0 125.024498 624.0 125.029999 15.0 138.033005 12.0 147.898193 13.0 147.908203 30.0 147.917297 31.0 147.927094 30.0 147.936996 17.0 151.003693 66.0 164.011993 10.0 166.027893 16.0 167.035004 999.0 167.043594 12.0 167.047501 16.0 173.501495 18.0 181.051102 25.0 198.477798 10.0 201.185196 13.0 202.078796 491.0 202.095901 130.0 202.100693 75.0 202.113907 17.0 222.491501 11.0 259.134094 42.0 285.077087 50.0 303.070007 21.0 303.087585 341.0 303.123596 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333536 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D108_NEG:scan:4176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333536 SCANS=11997 50.230801 134.0 51.762901 133.0 56.395302 147.0 58.3433 118.0 59.026199 132.0 59.512001 117.0 71.0131 538.0 71.919601 126.0 73.028702 524.0 76.311996 132.0 87.008003 145.0 89.023903 638.0 97.028603 412.0 101.023697 883.0 103.076401 140.0 105.227097 132.0 113.023399 429.0 115.039398 160.0 119.034103 270.0 143.033707 199.0 149.5513 153.0 152.435196 124.0 161.044601 999.0 164.8853 143.0 173.470505 258.0 179.055099 657.0 266.874695 131.0 341.107208 899.0 354.745514 131.0 366.236786 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333537 PEPMASS=208.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 119.91 Da; putative annotation: N/A; putative formula: CH-1OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RZM_BESC-360-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run591:scan:2781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333537 SCANS=11998 55.018101 145.0 58.005299 131.0 59.013199 860.0 65.285202 115.0 71.013397 999.0 72.992599 260.0 78.958603 501.0 88.604401 139.0 89.024101 449.0 92.927498 146.0 96.960197 173.0 101.0242 816.0 119.034798 605.0 146.963501 146.0 150.735306 135.0 154.947098 305.0 161.521896 138.0 165.429596 129.0 172.957397 133.0 193.155304 126.0 207.401306 140.0 209.098099 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333538 PEPMASS=635.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 456.3443 Da; putative annotation: N/A; putative formula: C30H50O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:6293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333538 SCANS=11999 52.595299 43.0 55.017601 78.0 57.033199 65.0 59.012501 516.0 71.012497 496.0 73.028198 122.0 73.597702 42.0 78.957703 162.0 83.012604 62.0 85.028099 238.0 89.023003 115.0 99.007896 53.0 101.023102 410.0 113.022903 134.0 117.033096 160.0 118.0364 62.0 119.033302 71.0 137.566498 48.0 145.028107 173.0 161.044495 159.0 174.189499 41.0 179.055405 52.0 207.028595 52.0 344.891205 46.0 365.756012 40.0 385.201294 88.0 473.348694 817.0 579.885803 44.0 592.028015 54.0 635.403381 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333539 PEPMASS=577.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 408.0841 Da; putative annotation: N/A; putative formula: C18H24N2OP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333539 SCANS=12000 57.033901 34.0 63.023399 109.0 65.002701 54.0 83.013496 107.0 107.013901 224.0 125.024399 137.0 137.024307 57.0 151.003693 607.0 153.019699 15.0 164.0112 11.0 165.019196 13.0 169.014206 77.0 173.060806 35.0 177.018997 14.0 178.998596 999.0 181.014694 18.0 183.045303 11.0 185.061203 16.0 189.055496 29.0 197.024506 22.0 201.055801 121.0 211.040405 18.0 213.055496 94.0 214.027603 13.0 215.0354 44.0 217.050507 14.0 225.055801 13.0 228.042892 12.0 229.050293 85.0 231.065201 25.0 239.033997 13.0 241.050797 126.0 247.134399 13.0 257.045105 36.0 259.060394 20.0 267.031006 29.0 285.0401 17.0 295.023712 42.0 397.093903 48.0 451.067505 51.0 559.087219 30.0 577.098877 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333540 PEPMASS=619.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 458.2004 Da; putative annotation: N/A; putative formula: C21H35N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333540 SCANS=12001 51.3862 39.0 53.432899 42.0 59.012199 145.0 71.012299 447.0 73.028 752.0 81.033096 55.0 83.012299 296.0 85.028 132.0 88.296303 51.0 89.022598 79.0 93.722801 47.0 95.0121 92.0 96.958801 60.0 97.028099 373.0 97.793098 56.0 101.023003 999.0 104.175598 53.0 113.023003 850.0 115.038399 94.0 116.280197 53.0 117.054199 122.0 125.022797 71.0 143.033401 257.0 148.860901 50.0 159.065094 256.0 160.775406 56.0 161.044205 894.0 188.619705 49.0 219.086197 112.0 279.106415 291.0 279.596893 52.0 337.153992 70.0 499.201813 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333541 PEPMASS=639.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 490.1697 Da; putative annotation: N/A; putative formula: C32H27O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097157_n:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333541 SCANS=12002 52.5732 220.0 53.2826 191.0 59.012299 571.0 69.550301 239.0 69.614601 220.0 69.902496 202.0 71.012398 527.0 72.180199 232.0 89.023003 999.0 91.0317 230.0 97.028099 240.0 99.007301 731.0 101.022697 418.0 113.023102 334.0 113.598396 232.0 125.023003 660.0 129.5242 236.0 133.606293 262.0 137.412796 234.0 149.0448 278.0 156.796402 252.0 161.080399 328.0 184.234406 255.0 497.603394 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333542 PEPMASS=136.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 28.0313 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333542 SCANS=12003 56.971199 48.0 58.023701 50.0 63.027401 61.0 66.034798 733.0 78.396301 49.0 90.922302 55.0 92.0588 56.0 94.066002 158.0 108.045403 735.0 121.053001 92.0 134.061295 69.0 136.039902 293.0 136.049301 74.0 136.076508 999.0 136.0858 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333543 PEPMASS=485.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 292.1193 Da; putative annotation: N/A; putative formula: C12H25N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333543 SCANS=12004 59.014 328.0 68.346901 67.0 71.014198 277.0 72.488297 57.0 72.993599 206.0 73.029701 332.0 78.919403 121.0 83.050697 85.0 85.0298 523.0 87.009102 243.0 91.109299 59.0 101.024902 282.0 103.040298 78.0 109.0298 117.0 113.024902 999.0 115.004204 101.0 126.530602 63.0 127.040703 333.0 131.035797 609.0 145.050995 189.0 157.014999 203.0 175.025604 542.0 206.752106 69.0 268.626495 72.0 289.774689 75.0 321.085602 92.0 339.09201 295.0 379.300995 66.0 485.153503 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333544 PEPMASS=697.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 356.1831 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333544 SCANS=12005 89.024498 37.0 101.0233 12.0 101.032898 16.0 113.026398 32.0 119.035301 56.0 119.056396 43.0 143.035294 19.0 161.045593 65.0 179.057098 108.0 179.078903 11.0 205.054596 11.0 225.155106 12.0 260.094299 29.0 316.169586 35.0 341.108887 678.0 341.250397 22.0 373.186798 999.0 374.197113 70.0 415.199585 226.0 436.221588 78.0 437.233307 25.0 697.2453 47.0 697.272827 68.0 697.302429 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333545 PEPMASS=579.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 404.2072 Da; putative annotation: Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside; putative formula: C19H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333545 SCANS=12006 52.447498 108.0 55.176701 86.0 57.034401 151.0 58.108601 86.0 59.013599 641.0 60.3694 81.0 71.013901 942.0 72.045601 194.0 72.993103 423.0 75.009003 124.0 85.0298 999.0 91.990196 138.0 92.375603 90.0 95.014702 153.0 95.635498 95.0 98.036598 110.0 99.009499 200.0 107.341103 93.0 109.935097 98.0 113.025803 772.0 117.019302 104.0 124.618103 88.0 127.0522 393.0 159.118393 112.0 175.025803 242.0 193.035995 621.0 197.068207 350.0 205.123703 174.0 345.960785 118.0 422.461609 109.0 422.527802 96.0 452.345306 92.0 496.771088 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333546 PEPMASS=394.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 217.0815 Da; putative annotation: N/A; putative formula: C6H11N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333546 SCANS=12007 57.585899 22.0 59.0135 89.0 71.013603 131.0 71.939102 24.0 72.016998 34.0 75.008499 144.0 76.019402 29.0 80.517303 26.0 85.029404 141.0 86.032799 63.0 87.008698 85.0 89.024399 38.0 95.013603 47.0 99.008698 106.0 100.011902 29.0 103.003899 30.0 106.618797 28.0 113.024498 452.0 114.027702 182.0 117.018898 41.0 129.019501 106.0 149.060593 82.0 150.063904 67.0 151.064499 26.0 154.379898 28.0 170.069199 64.0 171.080704 28.0 172.0849 64.0 175.024902 95.0 176.027893 37.0 177.024506 35.0 177.028397 19.0 177.040207 999.0 178.043701 516.0 185.060196 34.0 186.0634 37.0 195.051193 107.0 198.992798 30.0 217.050995 54.0 218.053894 105.0 218.084702 38.0 234.729004 29.0 314.10791 46.0 314.139893 883.0 326.096802 132.0 350.205292 37.0 361.404907 30.0 394.095001 167.0 394.123108 249.0 394.196106 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333547 PEPMASS=375.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 212.1777 Da; putative annotation: N/A; putative formula: C13H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333547 SCANS=12008 58.004501 40.0 59.012501 589.0 69.249702 22.0 71.012497 224.0 72.991898 58.0 73.028198 140.0 85.028198 147.0 89.017799 22.0 89.023003 273.0 101.023102 299.0 103.038696 291.0 111.165001 12.0 119.033798 127.0 123.409897 12.0 127.039101 60.0 132.723495 13.0 136.592102 12.0 145.049301 45.0 154.496094 12.0 163.059998 214.0 181.338806 11.0 194.404404 11.0 211.169693 999.0 375.239014 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333548 PEPMASS=1149.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380641-01!5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid (delta mass: 575.3158 Da; putative annotation: N/A; putative formula: C38H37N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3294:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333548 SCANS=12009 98.024696 286.0 112.042603 27.0 114.057701 30.0 114.387901 13.0 119.008598 13.0 132.064407 54.0 143.064102 24.0 152.107498 11.0 153.106094 66.0 154.105698 11.0 155.117706 73.0 163.0896 62.0 168.979706 11.0 169.139801 14.0 179.077606 21.0 179.121902 15.0 180.116196 15.0 181.098495 377.0 193.138794 21.0 199.108597 179.0 200.122696 17.0 212.465897 12.0 214.119202 13.0 216.809097 18.0 217.119202 328.0 218.120193 11.0 237.135101 18.0 241.122299 111.0 255.137405 11.0 259.131012 150.0 263.10791 10.0 274.143188 14.0 275.089294 12.0 314.187408 28.0 315.205597 20.0 332.188599 43.0 333.19281 15.0 415.22171 15.0 441.231689 60.0 459.250488 119.0 461.257996 14.0 514.296814 17.0 574.309082 999.0 575.317017 254.0 576.286621 14.0 587.117981 13.0 825.691406 10.0 825.835693 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333549 PEPMASS=434.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 214.1339 Da; putative annotation: N/A; putative formula: C9H19N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_10_HILICneg:scan:12149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333549 SCANS=12010 43.447899 101.0 59.014 766.0 64.243103 115.0 89.024597 185.0 95.415901 144.0 100.040703 578.0 101.024597 253.0 119.0354 217.0 147.996796 103.0 168.028702 132.0 213.126297 260.0 309.9776 131.0 434.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333550 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 276.1206 Da; putative annotation: N/A; putative formula: C12H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333550 SCANS=12011 59.0131 883.0 63.186298 70.0 71.013397 217.0 73.028999 314.0 81.969902 80.0 83.668404 71.0 85.029198 98.0 89.024101 841.0 96.310898 72.0 97.029503 76.0 98.209702 69.0 101.0242 877.0 103.040001 478.0 113.024597 218.0 115.236702 84.0 117.562302 89.0 119.035202 147.0 123.008797 107.0 125.024696 351.0 126.3769 82.0 131.035202 117.0 143.035004 244.0 145.050705 155.0 146.082108 405.0 149.024704 136.0 150.032394 171.0 161.045395 166.0 163.061096 999.0 163.066299 81.0 164.012207 92.0 165.055603 452.0 169.014008 743.0 179.056107 152.0 182.775208 79.0 183.029999 88.0 184.304092 89.0 195.066605 270.0 205.071396 402.0 217.014603 113.0 217.119705 141.0 219.030594 119.0 247.118393 101.0 275.019592 158.0 275.10791 100.0 288.405487 82.0 289.071899 269.0 329.634613 92.0 390.378387 88.0 393.176788 110.0 393.20639 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333551 PEPMASS=1123.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 700.2003 Da; putative annotation: N/A; putative formula: C34H36O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-448-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run756:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333551 SCANS=12012 109.029503 79.0 111.045197 200.0 113.024498 18.0 121.029503 37.0 123.045197 289.0 127.0401 11.0 137.024506 153.0 155.035004 243.0 161.045593 59.0 173.045593 15.0 202.078796 34.0 213.055893 12.0 285.098114 67.0 299.077393 48.0 317.087799 38.0 405.119202 119.0 423.129913 322.0 449.109314 58.0 455.119812 21.0 543.150879 68.0 561.121887 10.0 561.161011 999.0 587.140686 37.0 655.203186 104.0 699.192627 352.0 1123.327148 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333552 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 238.1213 Da; putative annotation: N/A; putative formula: C6H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333552 SCANS=12013 53.999199 207.0 57.636002 201.0 59.012901 419.0 62.851299 223.0 62.854301 257.0 71.013298 326.0 82.289703 267.0 85.0289 236.0 89.0243 249.0 101.024101 443.0 113.025299 252.0 131.035507 493.0 156.259201 261.0 161.045502 335.0 200.055298 318.0 211.701599 319.0 235.119995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333553 PEPMASS=418.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 269.0905 Da; putative annotation: N/A; putative formula: C13H19NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333553 SCANS=12014 59.012798 279.0 71.012802 306.0 73.028297 78.0 74.342201 60.0 82.664101 64.0 85.028702 67.0 87.008003 101.0 89.023399 659.0 101.0233 260.0 104.034302 141.0 113.023598 164.0 119.033897 86.0 128.034302 404.0 130.086502 999.0 131.034302 208.0 149.044205 427.0 163.028503 83.0 191.056198 85.0 197.045303 85.0 224.610199 97.0 330.186493 88.0 418.171112 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333554 PEPMASS=381.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 202.0485 Da; putative annotation: N/A; putative formula: C9H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333554 SCANS=12015 51.038799 110.0 58.634899 121.0 59.012699 999.0 61.987301 286.0 69.033501 305.0 71.013 704.0 73.028503 382.0 74.0233 127.0 75.0075 249.0 79.244499 122.0 85.028397 262.0 87.007698 409.0 89.023399 593.0 89.403397 180.0 97.028397 572.0 101.0233 630.0 111.008301 187.0 113.023201 490.0 113.071999 130.0 114.055 922.0 119.033897 165.0 127.050301 227.0 127.525803 135.0 128.033997 332.0 141.019104 198.0 154.013901 405.0 161.044403 388.0 164.070404 146.0 169.096603 136.0 173.153107 139.0 211.108398 201.0 215.405106 133.0 226.117706 141.0 249.098099 179.0 325.798096 122.0 337.224396 417.0 381.135315 556.0 381.176605 180.0 381.217712 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333555 PEPMASS=735.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 586.2127 Da; putative annotation: N/A; putative formula: C35H39O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333555 SCANS=12016 52.136101 105.0 53.126999 106.0 59.0126 614.0 68.146698 97.0 71.012703 613.0 85.028397 202.0 87.007401 127.0 89.023201 722.0 101.0233 272.0 113.0233 999.0 119.033798 146.0 128.034698 313.0 131.033997 434.0 149.044998 145.0 207.087402 549.0 254.134995 120.0 263.076508 196.0 309.119202 274.0 339.130005 456.0 453.161011 248.0 471.173004 316.0 603.210388 246.0 641.792908 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333556 PEPMASS=1210.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Dehydrocurvularin (delta mass: 920.9981 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8203:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333556 SCANS=12017 175.037201 41.0 190.062302 15.0 201.1315 39.0 245.118805 42.0 247.094406 11.0 289.108002 999.0 290.111115 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333557 PEPMASS=1335.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1142.575 Da; putative annotation: N/A; putative formula: C84H74N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333557 SCANS=12018 72.994202 70.0 85.030296 48.0 89.025703 43.0 95.013199 31.0 101.0242 91.0 103.004303 117.0 113.025398 392.0 115.0075 11.0 129.018997 44.0 131.035095 114.0 133.015305 107.0 157.015198 75.0 163.025894 49.0 175.026993 52.0 193.035599 999.0 194.037003 51.0 435.145599 13.0 439.327515 14.0 501.319885 20.0 1333.562866 15.0 1335.58606 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333558 PEPMASS=1308.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1115.524 Da; putative annotation: N/A; putative formula: C64H77NO16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333558 SCANS=12019 71.015297 11.0 72.993698 43.0 85.029602 57.0 89.024696 58.0 95.014702 17.0 99.008301 12.0 101.0242 108.0 103.003403 115.0 113.023598 421.0 114.027496 24.0 129.017395 26.0 131.034103 123.0 132.037994 18.0 133.013107 132.0 157.013504 68.0 163.025101 34.0 175.024307 59.0 193.034607 999.0 194.037903 89.0 195.036896 21.0 439.320709 17.0 501.323608 22.0 1130.552856 15.0 1305.578979 395.0 1306.583374 633.0 1307.584717 290.0 1308.589111 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333559 PEPMASS=153.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylphosphinicopropionic acid (delta mass: 1.9857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_E7_601:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333559 SCANS=12020 60.974499 24.0 60.986599 26.0 76.969597 25.0 78.965202 35.0 80.980904 11.0 94.924698 16.0 94.980202 19.0 96.976097 102.0 108.021698 51.0 109.029602 106.0 132.996201 999.0 134.992401 45.0 152.872101 11.0 153.002502 137.0 153.019196 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333560 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:9541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333560 SCANS=12021 50.013699 87.0 57.510399 95.0 59.013199 618.0 70.568604 86.0 70.693497 86.0 71.013298 560.0 76.004799 97.0 79.036201 92.0 82.852798 105.0 83.049797 238.0 87.710999 81.0 89.024002 999.0 91.913902 111.0 95.233803 97.0 101.0243 247.0 112.7136 92.0 112.985497 228.0 113.024399 462.0 114.610802 100.0 119.035004 329.0 121.029503 278.0 122.386497 99.0 123.282402 110.0 132.792694 95.0 164.938995 105.0 169.013901 190.0 179.056396 312.0 193.052307 106.0 205.087006 433.0 212.269897 100.0 218.458405 95.0 233.802307 104.0 241.710007 96.0 252.375397 109.0 286.023804 95.0 297.000702 103.0 297.087402 101.0 327.12439 443.0 403.750885 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333561 PEPMASS=232.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 63.942 Da; putative annotation: N/A; putative formula: S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333561 SCANS=12022 79.957497 11.0 81.953598 19.0 82.961197 15.0 93.035103 30.0 96.960503 11.0 97.948601 25.0 98.956299 10.0 107.050903 577.0 108.054001 14.0 109.030296 24.0 109.054703 16.0 109.0578 11.0 123.0457 19.0 135.009201 10.0 142.051804 70.0 143.055099 141.0 151.041 999.0 152.044006 13.0 153.020294 44.0 153.045502 126.0 172.992599 30.0 189.003998 21.0 214.966995 31.0 215.077194 51.0 232.9776 10.0 232.993103 322.0 233.156906 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333562 PEPMASS=489.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 308.1255 Da; putative annotation: N/A; putative formula: C16H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333562 SCANS=12023 59.013199 999.0 69.033897 41.0 69.093697 36.0 71.013298 497.0 72.9925 97.0 73.028999 155.0 85.029198 146.0 87.0084 149.0 89.024101 217.0 96.960197 164.0 101.024399 467.0 103.0401 184.0 113.0242 43.0 119.035004 71.0 119.1064 49.0 131.034698 92.0 134.037201 129.0 143.034805 91.0 152.952805 42.0 163.061203 840.0 164.464798 41.0 205.071701 166.0 265.093994 108.0 267.087097 112.0 429.175201 157.0 489.140991 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333563 PEPMASS=796.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 617.5707 Da; putative annotation: N/A; putative formula: C36H71N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333563 SCANS=12024 59.012699 226.0 71.012703 149.0 87.007797 19.0 89.023499 366.0 101.023598 192.0 113.023697 107.0 119.034401 187.0 131.034393 34.0 140.011505 16.0 143.034698 57.0 149.045502 19.0 161.045303 57.0 179.056 164.0 255.232498 22.0 281.248199 68.0 283.263702 125.0 284.267212 134.0 285.270386 47.0 303.232788 20.0 304.236115 23.0 307.263885 40.0 309.279785 49.0 311.29541 11.0 312.2995 11.0 331.263702 298.0 332.267303 456.0 333.270294 213.0 335.295197 209.0 355.321106 28.0 380.35321 14.0 462.298798 11.0 478.296112 14.0 480.310486 14.0 481.313293 40.0 482.315002 30.0 616.568115 361.0 634.580627 43.0 746.569824 38.0 796.614685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333564 PEPMASS=403.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-methylhirsutanonol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:10125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333564 SCANS=12025 51.104599 75.0 58.117298 75.0 61.893101 85.0 62.872898 76.0 78.958298 117.0 83.049698 709.0 95.441902 90.0 100.922897 81.0 106.252296 84.0 106.371696 105.0 109.029404 640.0 119.706703 88.0 121.029297 999.0 122.032501 126.0 129.791794 81.0 131.592499 85.0 147.045197 151.0 170.606293 83.0 205.0867 816.0 206.0905 136.0 212.5728 104.0 233.056396 109.0 246.252808 94.0 266.993713 125.0 280.004211 113.0 300.999207 189.0 302.000702 103.0 327.124298 153.0 338.181 102.0 359.149597 258.0 360.15509 111.0 361.093414 120.0 371.113312 277.0 403.031097 203.0 403.138885 841.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333565 PEPMASS=300.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 129.958 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_D12_n:scan:29 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333565 SCANS=12026 50.017601 39.0 52.122898 39.0 52.1759 44.0 53.992001 43.0 74.507599 47.0 75.149696 44.0 77.221603 44.0 78.957603 180.0 81.033401 68.0 83.466202 45.0 85.6651 47.0 91.836098 52.0 98.026604 66.0 101.388702 49.0 109.028198 427.0 111.0075 130.0 118.965103 292.0 120.937798 137.0 125.023102 111.0 126.024498 45.0 127.038803 999.0 138.393204 51.0 146.960098 169.0 160.148605 47.0 164.926804 85.0 165.039505 62.0 168.980499 53.0 171.029007 996.0 172.031693 75.0 182.996399 97.0 183.694504 58.0 186.991699 84.0 192.981003 138.0 196.976105 202.0 204.898605 54.0 208.976105 104.0 210.992096 189.0 218.733307 56.0 224.971893 73.0 226.987106 624.0 236.971603 547.0 248.935898 57.0 254.982407 848.0 261.507507 64.0 269.035614 64.0 290.543091 55.0 300.987915 271.0 301.121307 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333566 PEPMASS=358.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.9009 Da; putative annotation: N/A; putative formula: C6HO-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333566 SCANS=12027 59.012402 251.0 59.528702 44.0 63.315399 56.0 64.950897 109.0 66.932297 50.0 71.012199 69.0 72.9916 107.0 78.957397 185.0 85.028 209.0 90.008301 68.0 95.012299 82.0 96.967796 95.0 99.007103 80.0 107.315201 60.0 110.939201 246.0 113.022499 871.0 120.613098 69.0 130.0849 76.0 148.791397 74.0 154.994202 131.0 175.0233 235.0 194.9366 165.0 217.001602 126.0 276.93811 106.0 286.970795 384.0 322.947601 999.0 358.055908 57.0 358.198303 68.0 359.052795 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333567 PEPMASS=759.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_2:scan:3458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333567 SCANS=12028 59.012798 14.0 71.012802 19.0 85.028397 36.0 95.012703 11.0 99.007698 12.0 103.002502 12.0 113.0233 91.0 122.060097 31.0 160.063004 12.0 175.023697 31.0 193.034698 22.0 213.102493 58.0 239.119003 14.0 241.134003 92.0 253.134094 107.0 267.113708 17.0 285.045593 11.0 285.12381 999.0 286.127197 70.0 583.255615 201.0 584.258911 32.0 759.285706 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333568 PEPMASS=305.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 112.0137 Da; putative annotation: N/A; putative formula: CN6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333568 SCANS=12029 57.4524 14.0 59.013 223.0 71.013 79.0 89.023903 73.0 93.9142 16.0 102.997498 25.0 103.003403 999.0 110.975899 90.0 171.028397 28.0 193.035294 627.0 208.979599 16.0 215.017807 155.0 305.050995 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333569 PEPMASS=431.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 116.0463 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096951_n:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333569 SCANS=12030 50.8736 41.0 54.432701 44.0 71.012398 115.0 72.413902 42.0 73.432198 53.0 78.137604 52.0 78.575401 50.0 85.028297 63.0 89.022903 371.0 108.020401 147.0 109.028198 355.0 113.022797 56.0 115.510498 63.0 128.528702 54.0 131.070297 78.0 133.049103 68.0 152.0103 999.0 153.018204 638.0 297.063202 163.0 297.769989 64.0 315.072388 375.0 387.094086 87.0 431.120605 809.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333570 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 224.1415 Da; putative annotation: N/A; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097026_n:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333570 SCANS=12031 53.2439 18.0 53.937401 16.0 59.012299 29.0 59.405701 15.0 68.996597 60.0 71.012604 20.0 76.112198 17.0 78.957603 31.0 123.043404 21.0 125.022903 29.0 137.0233 56.0 138.030899 116.0 139.002304 24.0 139.0392 55.0 141.054001 19.0 143.495895 20.0 153.018295 75.0 153.054398 181.0 165.054901 30.0 166.997604 30.0 167.033707 26.0 180.042099 32.0 181.049896 55.0 182.021301 372.0 183.270096 23.0 193.013901 43.0 195.065598 93.0 196.037994 30.0 197.0448 999.0 202.583893 20.0 207.066193 31.0 208.037003 231.0 209.044205 22.0 211.061798 23.0 213.992996 22.0 223.061005 325.0 289.073395 54.0 353.670502 28.0 361.129303 23.0 391.139801 44.0 406.164215 97.0 406.211487 23.0 407.866089 32.0 421.191101 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333571 PEPMASS=375.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333571 SCANS=12032 61.988201 222.0 70.029503 12.0 71.013802 13.0 82.029503 19.0 84.045303 19.0 101.024101 32.0 126.055496 15.0 128.035004 999.0 168.066696 12.0 170.044998 55.0 200.0345 16.0 200.056107 601.0 200.077698 15.0 212.055801 18.0 214.120407 19.0 214.146301 26.0 230.066605 50.0 254.066498 22.0 272.077393 38.0 285.033813 73.0 290.087494 225.0 290.122986 12.0 375.065613 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333572 PEPMASS=979.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 402.1162 Da; putative annotation: N/A; putative formula: C17H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333572 SCANS=12033 289.070404 19.0 315.108093 20.0 357.118011 111.0 401.107697 42.0 407.075989 204.0 425.086914 165.0 426.084991 13.0 451.102295 42.0 559.122925 11.0 577.134277 999.0 577.245117 15.0 578.138 71.0 955.52533 34.0 956.020325 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333573 PEPMASS=897.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clovamide (delta mass: 539.1487 Da; putative annotation: N/A; putative formula: C20H29NO16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_2987:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333573 SCANS=12034 99.437698 20.0 100.004204 63.0 109.028603 16.0 123.050499 49.0 125.670898 14.0 133.026199 16.0 135.044907 755.0 136.049698 24.0 146.048401 18.0 148.0522 19.0 151.038696 14.0 152.068802 19.0 160.037796 64.0 161.023895 322.0 162.025406 21.0 163.028702 26.0 178.051193 668.0 179.034393 61.0 179.056107 56.0 180.055893 43.0 184.635406 11.0 190.095795 14.0 196.064697 58.0 200.572403 16.0 204.061905 14.0 204.324493 16.0 213.048996 13.0 222.040802 745.0 223.0466 26.0 224.046005 15.0 238.078705 18.0 289.106598 15.0 314.123505 35.0 340.087311 12.0 358.092102 999.0 359.095886 218.0 384.110596 16.0 394.985992 15.0 480.133301 12.0 520.117371 14.0 555.161804 60.0 599.489319 10.0 717.200195 69.0 718.194702 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333574 PEPMASS=799.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 400.105 Da; putative annotation: N/A; putative formula: C25H21OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3006:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333574 SCANS=12035 113.020401 11.0 177.992493 16.0 181.050095 18.0 195.064606 13.0 204.003601 14.0 205.012299 16.0 205.983902 295.0 206.993896 22.0 215.530502 17.0 219.998199 11.0 221.009293 736.0 223.063995 23.0 235.026398 17.0 235.072998 12.0 236.032303 999.0 237.041702 57.0 249.042892 11.0 251.063705 12.0 261.027496 12.0 265.08371 22.0 399.094788 439.0 400.0979 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333575 PEPMASS=494.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 274.1243 Da; putative annotation: N/A; putative formula: C14H26O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333575 SCANS=12036 55.017899 36.0 57.0336 11.0 58.028702 139.0 59.012798 428.0 69.0336 26.0 71.012802 85.0 72.991997 13.0 73.028297 13.0 82.028801 23.0 83.012703 112.0 84.044403 15.0 85.028397 18.0 86.023499 22.0 87.007698 82.0 89.0233 303.0 94.028603 28.0 96.044502 20.0 97.028503 39.0 98.023598 23.0 99.007698 53.0 100.039299 999.0 101.0233 297.0 101.031097 11.0 111.007599 21.0 112.039299 141.0 113.0233 18.0 119.033897 196.0 124.039398 94.0 125.0233 105.0 126.054604 12.0 128.034302 38.0 136.0392 33.0 138.055099 31.0 140.034302 80.0 142.050003 143.0 152.0345 23.0 154.050003 96.0 166.050095 242.0 168.066101 12.0 170.045303 21.0 178.049606 25.0 182.0457 15.0 184.060699 120.0 196.060898 29.0 200.055496 27.0 202.071396 379.0 214.071594 21.0 217.598099 43.0 256.082397 494.0 291.127502 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333576 PEPMASS=701.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 508.1486 Da; putative annotation: N/A; putative formula: C28H31O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333576 SCANS=12037 59.013599 42.0 71.013702 31.0 72.992996 43.0 75.008698 16.0 85.029404 80.0 89.0243 31.0 95.013802 26.0 99.008797 19.0 101.0243 13.0 103.003601 59.0 113.024399 428.0 117.0196 10.0 129.019196 14.0 130.066193 25.0 131.034805 41.0 157.013901 18.0 174.055801 226.0 175.024704 178.0 187.007095 30.0 193.035202 999.0 350.088104 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333577 PEPMASS=242.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 71.9918 Da; putative annotation: N/A; putative formula: N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:8401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333577 SCANS=12038 99.924103 22.0 102.0439 241.0 115.055901 139.0 116.0588 280.0 122.889503 72.0 141.070206 270.0 142.072906 540.0 152.059006 294.0 169.060806 42.0 170.069901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333578 PEPMASS=583.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 242.1114 Da; putative annotation: N/A; putative formula: C10H19N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333578 SCANS=12039 59.013 62.0 71.013 79.0 73.028702 11.0 83.013 43.0 85.028801 16.0 87.008003 183.0 89.023598 92.0 101.023697 80.0 113.023697 142.0 115.075798 999.0 119.034401 42.0 125.023903 24.0 129.018799 17.0 129.091599 165.0 131.034393 13.0 139.076004 37.0 141.018799 20.0 143.0345 74.0 157.0867 63.0 161.045303 98.0 179.056107 69.0 187.097397 14.0 205.1082 13.0 216.089203 10.0 217.1082 26.0 277.130188 14.0 305.088989 21.0 323.098785 224.0 341.109497 358.0 421.173889 32.0 439.182892 777.0 537.257324 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333579 PEPMASS=393.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 68.0675 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_153NEG:scan:5968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333579 SCANS=12040 183.013504 37.0 184.021393 19.0 325.186707 999.0 331.303711 10.0 349.313507 17.0 365.220703 14.0 393.216797 22.0 393.267487 18.0 393.302795 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333580 PEPMASS=414.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 235.0702 Da; putative annotation: N/A; putative formula: C9H17NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333580 SCANS=12041 44.996201 145.0 53.1866 41.0 59.014099 97.0 69.031403 41.0 71.010498 194.0 73.028503 48.0 75.004097 48.0 75.308701 41.0 83.010002 41.0 85.024696 41.0 86.026802 41.0 89.021797 378.0 91.153297 41.0 97.026703 48.0 99.003799 41.0 101.024902 145.0 103.032097 41.0 103.236198 41.0 108.013901 41.0 111.005203 41.0 113.022102 266.0 115.795502 41.0 119.039101 145.0 125.018799 97.0 129.021194 48.0 131.035599 97.0 143.029099 97.0 145.034607 41.0 147.028397 41.0 149.047806 48.0 152.764694 41.0 161.044907 194.0 163.009094 41.0 164.060501 41.0 175.001694 41.0 179.057404 999.0 193.037003 48.0 194.063507 48.0 194.298492 41.0 221.063202 145.0 263.071198 41.0 272.087189 41.0 280.06601 41.0 291.090088 48.0 309.096588 41.0 384.2388 41.0 414.071991 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333581 PEPMASS=747.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of curcumin CollisionEnergy:102040 (delta mass: 380.1271 Da; putative annotation: N/A; putative formula: C23H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333581 SCANS=12042 54.936901 18.0 59.079601 22.0 67.268997 25.0 75.2687 20.0 131.533203 28.0 134.036194 349.0 149.059906 999.0 150.987701 25.0 158.036301 134.0 160.0159 236.0 173.059998 633.0 175.0242 53.0 175.039307 887.0 176.042496 24.0 202.0271 106.0 217.050293 808.0 256.074799 39.0 319.097595 29.0 320.106293 55.0 335.130096 84.0 362.117188 32.0 367.1185 250.0 377.140411 46.0 379.118988 733.0 379.166107 49.0 380.122314 38.0 421.129303 49.0 571.200012 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333582 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 546.1814 Da; putative annotation: N/A; putative formula: C24H31N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333582 SCANS=12043 52.080898 139.0 54.767899 155.0 59.0126 600.0 60.083 135.0 62.158901 138.0 63.52 143.0 71.012703 657.0 73.028397 254.0 74.307602 137.0 75.105499 143.0 83.012497 190.0 85.028297 179.0 87.0075 184.0 89.023201 875.0 89.884003 139.0 96.646797 137.0 99.007301 195.0 101.0233 700.0 109.440903 142.0 110.279701 158.0 113.0233 911.0 119.033897 360.0 125.023499 245.0 129.018097 171.0 129.064301 149.0 143.034195 303.0 158.779205 149.0 161.044403 697.0 179.055405 362.0 193.071396 999.0 220.913605 245.0 220.930099 782.0 220.944901 327.0 220.955902 428.0 220.966507 332.0 221.066299 221.0 247.336105 150.0 261.773499 157.0 277.980988 150.0 284.260803 159.0 354.308197 151.0 355.125488 456.0 358.130707 158.0 439.228394 150.0 503.243713 140.0 517.178284 205.0 632.836121 141.0 638.725586 180.0 679.231995 735.0 723.504211 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333583 PEPMASS=867.561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 58.0428 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:3338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333583 SCANS=12044 78.958 44.0 152.996994 52.0 223.004196 126.0 241.012604 338.0 255.231201 785.0 297.287415 97.0 391.225586 208.0 553.278687 231.0 809.518677 999.0 810.514221 40.0 867.558472 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333584 PEPMASS=442.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333584 SCANS=12045 55.018299 26.0 58.005501 58.0 58.028999 21.0 59.013199 337.0 65.920303 12.0 71.013298 386.0 72.992599 111.0 73.0289 18.0 83.013496 40.0 84.020798 11.0 85.029198 56.0 87.008499 48.0 88.011902 51.0 89.0242 417.0 89.305 11.0 95.013496 23.0 96.625702 13.0 100.040398 555.0 101.024399 288.0 107.173599 11.0 112.040497 116.0 113.024498 104.0 114.056099 13.0 119.035004 260.0 128.035202 40.0 140.3078 12.0 142.049896 13.0 143.035202 37.0 149.045105 13.0 151.061996 12.0 161.045502 46.0 179.055893 198.0 181.360001 14.0 182.391602 14.0 193.4077 14.0 196.181595 12.0 197.093002 12.0 202.055099 16.0 202.072296 194.0 205.874603 12.0 220.082703 17.0 221.899307 12.0 280.763214 14.0 301.443787 13.0 302.141113 13.0 382.13559 999.0 384.598114 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333585 PEPMASS=375.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 186.0816 Da; putative annotation: N/A; putative formula: C9H15O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:10275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333585 SCANS=12046 57.034599 11.0 59.013802 15.0 61.9884 11.0 81.034401 41.0 83.045303 14.0 83.050201 269.0 85.029503 103.0 87.009201 13.0 99.045197 53.0 109.029701 121.0 111.0093 14.0 111.081596 31.0 116.929001 14.0 125.024803 43.0 127.025002 15.0 127.040398 999.0 127.049797 12.0 145.050995 47.0 153.019806 44.0 160.064697 16.0 163.087601 17.0 169.015106 36.0 171.030701 589.0 173.082703 49.0 178.290802 14.0 203.083206 24.0 205.099701 31.0 247.120499 25.0 271.350189 11.0 375.167389 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333586 PEPMASS=434.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione - 40.0 eV (delta mass: 128.0832 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A9:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333586 SCANS=12047 56.339699 26.0 58.029499 109.0 71.192101 27.0 72.009201 28.0 74.024696 344.0 78.959 59.0 86.024803 152.0 87.056396 93.0 89.0243 35.0 93.082397 23.0 97.040497 32.0 99.056396 217.0 99.081497 139.0 99.088501 25.0 112.040497 27.0 125.035698 237.0 127.0513 125.0 128.035294 981.0 133.448593 23.0 135.056793 34.0 138.894394 24.0 141.066696 45.0 143.046295 999.0 145.062103 28.0 145.086899 231.0 146.0457 144.0 152.996094 52.0 153.067307 52.0 160.007507 288.0 161.063705 279.0 167.046494 115.0 171.040802 135.0 177.033905 49.0 179.045807 174.0 202.108505 175.0 205.641098 26.0 209.117996 30.0 210.087601 190.0 227.140594 31.0 237.111099 24.0 254.078201 303.0 271.128906 167.0 272.088715 529.0 288.06601 133.0 305.11731 99.0 306.076385 705.0 400.174286 47.0 413.964996 28.0 429.05719 26.0 434.159485 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333587 PEPMASS=516.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 318.2038 Da; putative annotation: N/A; putative formula: C16H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333587 SCANS=12048 81.033096 32.0 82.028198 234.0 82.032799 17.0 83.048798 16.0 84.0439 25.0 85.027702 45.0 91.946198 10.0 92.049004 27.0 94.028099 69.0 97.0644 25.0 99.006897 11.0 99.080101 23.0 101.059402 20.0 107.036102 35.0 108.0439 581.0 108.051498 23.0 109.028 11.0 109.047897 12.0 109.064697 17.0 110.023399 30.0 110.059799 31.0 111.043999 10.0 112.038902 144.0 124.038902 47.0 126.054604 18.0 127.111504 36.0 129.054398 11.0 136.039001 641.0 137.041901 11.0 137.096207 17.0 139.111404 118.0 140.523407 11.0 155.106201 16.0 157.122101 109.0 159.064499 12.0 160.938797 11.0 198.0401 96.0 225.113098 12.0 239.164703 16.0 243.122299 14.0 255.114594 25.0 257.176514 12.0 299.188202 20.0 317.162415 44.0 317.196686 999.0 450.23761 13.0 501.827209 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333588 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333588 SCANS=12049 55.017799 369.0 59.012798 999.0 66.730797 233.0 71.012901 279.0 73.028397 613.0 75.614197 239.0 83.012802 346.0 85.028 565.0 87.0075 285.0 88.710701 240.0 90.9217 296.0 92.414597 274.0 114.027397 397.0 178.250198 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333589 PEPMASS=711.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 384.1009 Da; putative annotation: N/A; putative formula: C18H29O-1P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333589 SCANS=12050 53.646301 72.0 59.013199 99.0 83.049797 428.0 89.745598 75.0 101.060501 102.0 109.0289 71.0 112.061996 82.0 114.370201 81.0 121.029297 438.0 125.100502 83.0 126.911003 95.0 148.489899 78.0 167.758606 81.0 169.014404 94.0 177.091995 158.0 179.785706 80.0 205.086807 710.0 207.887604 78.0 210.580093 90.0 221.082001 194.0 227.068298 110.0 232.087402 84.0 265.825806 87.0 311.128998 999.0 312.132111 152.0 327.123993 322.0 333.110504 512.0 334.113892 198.0 453.130005 92.0 496.053009 97.0 614.586487 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333590 PEPMASS=775.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 314.1516 Da; putative annotation: N/A; putative formula: C19H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:8814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333590 SCANS=12051 50.6712 64.0 51.746498 72.0 53.872398 63.0 53.925701 71.0 55.7085 74.0 58.995399 75.0 59.188499 71.0 59.966 79.0 63.515598 86.0 75.649101 77.0 79.759903 83.0 83.049698 319.0 86.187302 83.0 88.145699 89.0 88.891296 85.0 91.203102 72.0 91.814697 94.0 92.370201 85.0 103.530403 79.0 108.759003 79.0 121.029503 161.0 165.821106 86.0 189.091904 656.0 191.273895 86.0 205.086807 133.0 208.688599 100.0 211.930893 91.0 250.941101 99.0 258.455597 100.0 269.178406 108.0 279.324097 91.0 311.12851 999.0 312.13269 217.0 313.145111 319.0 314.14801 125.0 393.503113 106.0 411.995911 96.0 713.285217 110.0 725.40448 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333591 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333591 SCANS=12052 55.265598 75.0 57.911598 85.0 58.0313 86.0 59.013302 999.0 60.992699 106.0 71.013496 477.0 72.992699 503.0 75.008202 300.0 83.013496 159.0 85.029099 179.0 87.008598 472.0 87.2034 98.0 88.987801 502.0 99.008797 398.0 103.003601 255.0 111.008904 270.0 112.988098 405.0 113.024597 116.0 115.0037 571.0 129.019394 391.0 155.777405 114.0 173.008896 295.0 173.044693 119.0 175.025101 906.0 190.781204 100.0 198.305298 125.0 243.0168 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333592 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.4676 Da; putative annotation: N/A; putative formula: C44H66N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333592 SCANS=12053 71.012802 764.0 73.028397 70.0 83.012604 43.0 85.028297 156.0 87.007401 59.0 89.023399 999.0 95.012199 49.0 97.028297 67.0 101.023499 593.0 113.023399 541.0 119.033897 156.0 125.0233 68.0 131.033798 112.0 142.026398 77.0 143.033905 169.0 161.0448 319.0 179.054596 76.0 179.390793 42.0 223.863297 45.0 242.825699 39.0 275.116699 39.0 303.137787 127.0 303.179413 71.0 597.377319 74.0 765.663879 48.0 795.451172 134.0 807.451721 50.0 957.504822 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333593 PEPMASS=555.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 394.2573 Da; putative annotation: N/A; putative formula: C22H39N2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ65_neg_1:scan:3824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333593 SCANS=12054 54.579498 75.0 55.373299 72.0 57.033501 95.0 59.012798 555.0 71.012901 752.0 73.028397 327.0 78.917603 113.0 81.861504 87.0 82.574097 88.0 83.012703 162.0 85.028702 373.0 87.007797 105.0 89.023598 164.0 95.012703 104.0 96.9589 279.0 99.007401 82.0 101.023399 999.0 107.094101 95.0 113.023399 459.0 126.903603 168.0 143.033905 85.0 161.044495 265.0 190.843002 76.0 219.958801 454.0 245.104202 74.0 271.283112 77.0 347.243713 594.0 509.297699 166.0 555.204529 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333594 PEPMASS=1121.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 942.5967 Da; putative annotation: N/A; putative formula: C69H74N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:6244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333594 SCANS=12055 50.501099 36.0 59.014099 194.0 62.132198 46.0 71.014099 347.0 71.694199 35.0 72.050499 32.0 72.993896 43.0 73.0299 84.0 81.035301 32.0 83.014 81.0 85.030098 97.0 87.009201 139.0 89.024696 484.0 95.014702 76.0 97.0299 86.0 101.024902 487.0 101.749001 34.0 113.024696 359.0 119.035698 141.0 119.147598 34.0 125.025002 285.0 131.035904 101.0 143.036102 156.0 161.046097 259.0 179.057007 266.0 203.0569 133.0 221.066605 199.0 235.084 114.0 253.094696 37.0 255.233994 646.0 263.080292 49.0 277.218811 543.0 357.207794 113.0 379.127197 183.0 383.12149 110.0 383.184814 37.0 397.13501 268.0 415.142395 55.0 541.180176 548.0 559.189575 999.0 577.200928 230.0 815.437012 67.0 849.042419 39.0 878.401123 51.0 878.633972 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333595 PEPMASS=484.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 143.0395 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333595 SCANS=12056 59.014099 456.0 71.014198 438.0 85.0299 91.0 87.009399 91.0 89.024803 581.0 94.024902 48.0 101.024902 502.0 109.694 38.0 113.024803 330.0 115.947403 43.0 116.050797 217.0 119.035599 271.0 127.870903 55.0 131.035202 197.0 143.036499 94.0 160.041199 999.0 160.057495 70.0 161.045807 322.0 170.9561 41.0 179.056595 442.0 189.067307 134.0 202.051697 179.0 221.067307 682.0 262.07309 81.0 263.078888 219.0 286.876801 67.0 304.083496 190.0 322.094604 109.0 364.105194 504.0 448.128387 54.0 484.06781 222.0 484.146393 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333596 PEPMASS=741.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 566.3574 Da; putative annotation: N/A; putative formula: C31H46N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096965_n:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333596 SCANS=12057 55.178001 131.0 59.012199 255.0 69.328903 136.0 71.012398 284.0 75.0075 198.0 77.527397 129.0 85.027901 528.0 95.012497 204.0 99.007004 194.0 113.023102 999.0 117.017601 188.0 163.075607 511.0 175.024002 283.0 221.849701 171.0 249.983795 162.0 275.569489 150.0 498.348999 155.0 503.820709 171.0 605.403503 775.0 646.148682 153.0 673.39801 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333597 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 14.0003 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333597 SCANS=12058 74.150002 11.0 83.848099 10.0 87.008698 17.0 116.071701 182.0 117.071404 11.0 120.850197 11.0 122.248802 10.0 125.873299 11.0 136.374603 12.0 152.636307 11.0 153.242004 10.0 154.087494 38.0 198.077301 86.0 202.078796 999.0 203.082001 140.0 216.052902 21.0 216.087906 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333598 PEPMASS=393.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.0841 Da; putative annotation: N/A; putative formula: C10H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333598 SCANS=12059 53.530701 20.0 59.013199 999.0 63.0126 19.0 63.2715 21.0 69.731003 21.0 70.023201 18.0 70.027397 23.0 71.013397 215.0 73.029099 40.0 85.029297 82.0 89.0242 50.0 101.024498 142.0 113.024696 121.0 115.920998 37.0 123.0084 44.0 124.016197 37.0 125.024696 177.0 126.802696 25.0 138.031998 46.0 139.040405 148.0 143.034805 40.0 157.050797 26.0 159.0298 47.0 160.494095 23.0 161.045502 899.0 179.035004 27.0 179.413406 22.0 195.066895 23.0 209.081497 37.0 269.066193 101.0 277.131012 42.0 301.093109 247.0 336.670105 26.0 361.795013 28.0 393.143097 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333599 PEPMASS=624.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 201.027 Da; putative annotation: N/A; putative formula: C7H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RM_BESC-360-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run830:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333599 SCANS=12060 83.050201 83.0 93.034599 25.0 101.024498 21.0 109.029602 78.0 111.045303 271.0 113.024498 23.0 121.029503 14.0 123.045303 249.0 127.040001 11.0 137.024506 146.0 155.035095 279.0 161.045593 72.0 173.0457 56.0 173.501297 23.0 202.044205 11.0 202.078796 172.0 267.087189 11.0 285.097992 37.0 299.077515 43.0 317.087891 43.0 405.119293 82.0 421.114807 12.0 423.1297 283.0 449.1091 49.0 455.119293 19.0 463.12381 11.0 517.171509 13.0 561.161194 999.0 579.17157 50.0 595.181519 22.0 607.169983 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333600 PEPMASS=313.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 143.0732 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_505:scan:3955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333600 SCANS=12061 51.118698 14.0 65.303299 17.0 66.744698 18.0 90.701302 21.0 91.021896 24.0 106.164101 18.0 111.998802 87.0 116.0467 265.0 119.709297 18.0 142.062195 721.0 170.064697 999.0 175.700104 17.0 292.983002 29.0 313.131897 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333601 PEPMASS=327.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 84.59 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D103_NEG:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333601 SCANS=12062 50.5485 57.0 52.414902 62.0 52.432098 65.0 52.695099 83.0 53.680698 57.0 59.173801 83.0 70.302803 59.0 89.331497 67.0 94.028503 66.0 94.932503 62.0 95.365601 66.0 107.496002 68.0 110.024101 99.0 118.229103 64.0 140.034698 84.0 153.0298 999.0 158.002106 80.0 173.471207 187.0 177.821396 59.0 183.040405 112.0 185.300095 68.0 199.320404 67.0 243.061096 497.0 251.950104 69.0 265.178986 65.0 295.456299 76.0 301.509094 84.0 327.651306 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333602 PEPMASS=442.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 263.1022 Da; putative annotation: N/A; putative formula: C11H13N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333602 SCANS=12063 59.011002 60.0 60.992298 19.0 61.9841 19.0 71.013 85.0 85.027397 19.0 87.005997 19.0 89.023201 753.0 95.0121 19.0 101.020699 128.0 107.033096 37.0 113.022102 146.0 119.032898 392.0 131.033905 37.0 143.030701 99.0 149.044205 47.0 154.047394 19.0 161.044693 213.0 179.053299 999.0 184.063797 19.0 221.064697 138.0 263.077209 47.0 442.218201 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333603 PEPMASS=513.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 172.1247 Da; putative annotation: N/A; putative formula: C7H17N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333603 SCANS=12064 57.025299 19.0 57.028301 48.0 57.034 335.0 59.010399 17.0 59.013199 267.0 71.013298 184.0 72.200302 11.0 73.029099 33.0 83.013702 32.0 85.029198 33.0 87.008499 23.0 89.0242 242.0 96.0653 11.0 97.256302 10.0 99.008698 15.0 99.045097 576.0 101.024498 276.0 113.024597 142.0 119.035103 74.0 123.045197 25.0 125.024399 254.0 131.034698 18.0 137.097305 64.0 141.055603 14.0 143.034607 61.0 149.045502 37.0 149.097 13.0 161.0457 343.0 179.056305 154.0 203.056107 37.0 207.139893 20.0 221.066895 41.0 233.065994 38.0 250.920593 11.0 263.077301 155.0 323.098389 548.0 411.205505 21.0 513.234192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333604 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 2.0148 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:3285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333604 SCANS=12065 41.998501 250.0 61.990101 214.0 84.005402 214.0 116.041298 250.0 131.036606 250.0 144.037399 999.0 146.059998 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333605 PEPMASS=821.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 262.1256 Da; putative annotation: N/A; putative formula: C13H18N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333605 SCANS=12066 160.014496 11.0 175.039902 182.0 176.041794 20.0 193.052505 43.0 247.060196 14.0 323.092102 21.0 337.089905 57.0 341.104004 36.0 499.149292 225.0 517.155884 230.0 559.174072 999.0 560.159729 60.0 560.179688 28.0 560.202271 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333606 PEPMASS=361.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333606 SCANS=12067 93.037804 19.0 118.035896 21.0 119.050499 158.0 133.049301 10.0 134.037201 105.0 135.045898 333.0 162.032898 11.0 163.040802 396.0 179.040695 18.0 180.475098 25.0 181.051102 999.0 197.064697 25.0 211.076904 38.0 219.081696 18.0 227.071899 18.0 227.106995 15.0 237.092804 57.0 251.081802 26.0 253.089294 37.0 255.073898 17.0 273.083008 67.0 281.082092 18.0 287.071899 15.0 297.076813 21.0 299.097504 72.0 343.089294 55.0 361.096588 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333607 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-2-E116_IR002__185:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333607 SCANS=12068 59.012199 999.0 71.012199 118.0 85.027802 27.0 89.022903 64.0 97.027702 12.0 101.022697 30.0 113.022598 11.0 124.014801 12.0 125.023003 29.0 139.038696 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333608 PEPMASS=402.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 209.0778 Da; putative annotation: N/A; putative formula: C5H7N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_134NEG:scan:5403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333608 SCANS=12069 53.550301 14.0 60.745201 16.0 61.122799 17.0 64.075104 16.0 64.230103 15.0 64.795799 15.0 71.014099 63.0 72.993599 149.0 73.029701 51.0 85.030098 130.0 89.025101 92.0 89.847099 16.0 92.188202 16.0 95.014297 32.0 101.0252 107.0 103.004303 78.0 104.383102 15.0 113.021103 29.0 113.0252 402.0 121.030296 247.0 122.033798 128.0 129.795593 15.0 129.976303 21.0 131.035995 114.0 133.015198 33.0 138.039398 310.0 148.737198 15.0 148.7798 33.0 148.787292 33.0 148.802505 33.0 148.809998 26.0 152.567505 16.0 157.015503 26.0 163.025894 21.0 173.472794 31.0 175.026001 55.0 181.553696 15.0 193.037003 999.0 226.0616 30.0 256.069489 21.0 271.093689 350.0 302.8255 19.0 305.764893 17.0 314.0784 136.0 315.083405 87.0 358.067688 38.0 358.126892 34.0 402.094513 219.0 402.207794 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333609 PEPMASS=401.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 222.2001 Da; putative annotation: N/A; putative formula: C15H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333609 SCANS=12070 53.978401 93.0 59.014099 911.0 62.968899 81.0 71.014198 800.0 73.0298 313.0 84.1614 83.0 85.030197 273.0 89.024696 226.0 99.009399 144.0 101.024696 999.0 113.025002 431.0 119.034897 120.0 127.002197 456.0 129.156006 75.0 142.113098 80.0 159.029907 148.0 160.842896 386.0 161.045197 689.0 195.1064 120.0 228.014801 82.0 291.181091 286.0 359.172089 119.0 401.26181 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333610 PEPMASS=669.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 508.3044 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333610 SCANS=12071 59.012501 137.0 71.012497 232.0 71.016403 13.0 72.991699 12.0 73.028099 98.0 83.012497 17.0 85.028198 95.0 89.023201 65.0 99.007401 43.0 101.023102 302.0 103.038902 60.0 113.023102 147.0 119.033501 31.0 125.023102 13.0 127.039398 14.0 143.033798 32.0 145.049606 15.0 159.028793 49.0 161.044601 317.0 163.060104 39.0 172.443405 11.0 221.007202 11.0 477.286194 337.0 623.344116 999.0 669.34668 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333611 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 130.0629 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333611 SCANS=12072 59.013901 999.0 71.013901 395.0 71.050201 162.0 76.181396 56.0 78.959 155.0 81.584702 49.0 85.029503 96.0 85.563904 52.0 89.024696 160.0 98.642197 65.0 100.911201 55.0 101.024597 161.0 101.060898 271.0 108.144302 62.0 113.024803 56.0 114.789803 62.0 119.0355 84.0 129.056107 136.0 147.009598 63.0 147.066498 549.0 147.647903 74.0 155.676605 61.0 216.915604 63.0 238.769302 62.0 309.118408 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333612 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0686 Da; putative annotation: D-Pinitol; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:6052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333612 SCANS=12073 44.996201 285.0 53.035099 285.0 55.0163 333.0 57.029598 333.0 59.014301 666.0 61.985199 999.0 71.010902 666.0 72.990501 285.0 73.395699 285.0 77.020103 285.0 85.028 285.0 87.0 666.0 89.022499 999.0 95.016998 333.0 97.026299 333.0 99.007599 666.0 101.024498 999.0 103.008904 333.0 109.028099 333.0 110.013603 285.0 113.026299 666.0 115.034302 285.0 119.029701 333.0 125.023399 666.0 127.036598 333.0 141.012894 333.0 143.020996 333.0 155.050903 333.0 157.052307 333.0 161.047195 666.0 186.974701 285.0 188.932297 285.0 193.069305 999.0 194.346603 285.0 209.022003 285.0 211.073105 285.0 218.980194 285.0 222.953705 285.0 230.9758 333.0 239.059296 285.0 249.139404 333.0 257.182587 285.0 266.029297 285.0 270.975891 285.0 273.164215 285.0 285.07959 285.0 295.120911 285.0 295.229614 285.0 303.075989 285.0 355.127899 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333613 PEPMASS=969.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4408 Da; putative annotation: Rubelloside A; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333613 SCANS=12074 71.014 324.0 71.819901 52.0 72.993202 300.0 73.029701 55.0 75.008904 411.0 78.014503 42.0 79.8881 42.0 81.514801 40.0 83.014 69.0 85.029701 515.0 87.009003 121.0 87.049896 41.0 89.024597 106.0 93.498596 43.0 93.776604 47.0 95.014099 129.0 99.009003 176.0 99.404503 57.0 101.024696 138.0 103.003998 103.0 110.6297 45.0 113.024597 999.0 115.0037 48.0 117.019501 70.0 124.461098 56.0 127.480301 43.0 131.035294 148.0 150.105499 43.0 150.246399 44.0 157.014297 50.0 175.025299 191.0 193.035599 533.0 213.8228 39.0 215.195206 51.0 218.085602 145.0 235.046204 76.0 240.097305 44.0 289.056793 85.0 351.057404 871.0 969.476074 955.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333614 PEPMASS=619.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 470.1624 Da; putative annotation: Blood Group B Trisaccharide; putative formula: C18H30O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333614 SCANS=12075 50.639198 145.0 51.340698 154.0 56.461498 153.0 57.4146 193.0 59.012901 288.0 71.012802 504.0 89.023201 287.0 95.305702 174.0 98.491096 167.0 101.023598 213.0 113.0233 682.0 123.468803 191.0 128.034195 342.0 131.034103 563.0 169.579895 194.0 194.545105 163.0 223.081406 999.0 296.574005 232.0 337.113007 542.0 355.125305 889.0 487.167511 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333615 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.1528 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333615 SCANS=12076 57.033199 15.0 59.012402 33.0 71.012398 155.0 73.028 55.0 83.012398 12.0 85.028198 41.0 89.023003 999.0 95.048897 12.0 97.028 11.0 99.007301 19.0 99.043503 18.0 101.023003 111.0 113.023102 82.0 125.023102 10.0 133.049393 101.0 143.0336 18.0 159.028702 38.0 161.044495 382.0 165.091095 691.0 168.041595 20.0 175.096603 18.0 183.065506 22.0 233.065796 37.0 281.138306 14.0 309.112213 11.0 327.145599 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333616 PEPMASS=457.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.2246 Da; putative annotation: Massbank:IA000255 9-HODE; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:12716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333616 SCANS=12077 52.394402 71.0 55.217602 76.0 56.659302 73.0 57.461399 76.0 57.988701 73.0 59.013 188.0 60.463902 67.0 70.665497 79.0 71.0131 237.0 76.057098 95.0 85.211502 92.0 86.1903 93.0 89.023903 424.0 89.026398 91.0 101.024101 327.0 101.055199 83.0 111.2285 80.0 113.0243 259.0 121.196098 107.0 171.102402 124.0 174.955795 446.0 176.515503 84.0 207.944199 94.0 218.660706 100.0 237.617798 82.0 242.013596 87.0 266.55719 88.0 277.216003 96.0 295.227997 999.0 296.230713 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333617 PEPMASS=355.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.9149 Da; putative annotation: N/A; putative formula: C2H2N3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:4934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333617 SCANS=12078 59.013302 235.0 60.016701 63.0 71.013496 700.0 72.016899 341.0 72.992798 10.0 73.029198 234.0 74.032501 109.0 75.0084 13.0 83.013603 37.0 84.017097 24.0 85.029297 173.0 86.0327 134.0 87.008499 27.0 88.012001 14.0 89.0243 83.0 90.027702 35.0 95.013702 18.0 96.017097 23.0 97.029404 19.0 98.032799 15.0 99.008797 104.0 100.0121 79.0 101.0243 556.0 102.027702 421.0 113.0243 345.0 114.027603 403.0 118.903999 508.0 119.907402 58.0 125.024399 15.0 126.027802 25.0 129.019394 13.0 130.022797 12.0 143.034897 38.0 144.038193 90.0 159.0298 87.0 160.033203 160.0 161.045502 516.0 162.048798 999.0 189.040298 62.0 190.043701 216.0 206.038696 12.0 226.020401 11.0 228.017395 11.0 308.951904 35.0 309.9552 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333618 PEPMASS=409.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 216.0787 Da; putative annotation: N/A; putative formula: C13H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333618 SCANS=12079 52.947701 19.0 57.034 24.0 59.013599 174.0 66.341904 18.0 71.013603 114.0 72.993103 182.0 73.029404 30.0 75.008499 65.0 78.958702 32.0 80.045303 19.0 85.029503 319.0 87.008797 44.0 89.024399 133.0 91.021698 28.0 92.064201 30.0 95.013603 78.0 99.008797 86.0 101.0243 51.0 103.003502 196.0 112.516296 22.0 113.016296 41.0 113.0243 999.0 115.003799 31.0 117.019501 32.0 124.4142 20.0 129.019196 66.0 131.035004 121.0 133.013901 70.0 143.086395 29.0 143.802307 24.0 145.102295 41.0 152.996002 193.0 157.014297 68.0 163.024597 41.0 169.123199 41.0 172.498505 21.0 175.024506 213.0 189.074997 49.0 189.091995 979.0 193.017303 36.0 193.0215 15.0 193.035294 992.0 233.081802 131.0 233.120804 53.0 328.524994 23.0 329.103699 89.0 365.068909 39.0 409.06189 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333619 PEPMASS=1659.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 912.353 Da; putative annotation: N/A; putative formula: C51H48N10O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A5_GA5_01_3296:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333619 SCANS=12080 87.008698 26.0 89.026604 77.0 99.045601 172.0 101.025101 128.0 113.024002 130.0 114.026497 21.0 119.034203 96.0 125.024902 81.0 131.034698 50.0 141.054901 40.0 143.033707 155.0 161.045898 245.0 179.056396 344.0 203.059494 74.0 221.067993 342.0 231.053894 18.0 245.066895 40.0 249.061295 23.0 263.078613 140.0 305.089294 126.0 306.092285 20.0 323.096893 276.0 324.102112 19.0 341.111298 107.0 405.140503 43.0 423.160309 19.0 467.14801 108.0 485.151215 205.0 486.158997 22.0 503.164307 53.0 504.156708 23.0 567.192017 108.0 568.205688 20.0 585.205627 55.0 629.195129 230.0 630.194885 59.0 631.199707 24.0 647.204712 213.0 648.21167 47.0 665.216003 61.0 667.253784 87.0 668.244812 28.0 729.2453 643.0 730.249207 122.0 731.247498 31.0 747.255188 180.0 748.265625 46.0 829.298889 999.0 830.300781 280.0 831.307373 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333620 PEPMASS=235.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7,8-Dihydroxy-4-methylcoumarin (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333620 SCANS=12081 65.0382 28.0 71.5028 28.0 79.017303 34.0 79.955902 54.0 80.9636 29.0 91.053802 58.0 93.033203 41.0 95.048599 15.0 103.054001 29.0 107.048897 84.0 111.0075 21.0 117.032997 76.0 119.048599 115.0 121.027702 32.0 123.0075 15.0 129.033401 18.0 135.043793 229.0 145.027802 69.0 145.425598 16.0 146.035599 42.0 147.043793 79.0 147.080399 23.0 148.014801 24.0 161.023499 23.0 162.031097 24.0 163.038605 230.0 163.051193 18.0 165.054199 68.0 173.0224 51.0 175.038605 36.0 176.009903 58.0 189.018402 18.0 191.033905 999.0 191.052094 26.0 191.070496 51.0 207.028107 17.0 211.012802 19.0 235.0242 484.0 235.058701 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333621 PEPMASS=312.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norepinephrine (delta mass: 144.0297 Da; putative annotation: N/A; putative formula: C4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333621 SCANS=12082 61.988701 999.0 123.029404 490.0 130.088104 378.0 150.0578 270.0 168.064697 429.0 206.051498 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333622 PEPMASS=814.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-22:6_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-5.7.9.11.13.15-hexaen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 67.9818 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_70.182:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333622 SCANS=12083 152.997299 11.0 229.197296 24.0 239.235504 11.0 249.178696 10.0 283.2435 163.0 284.268188 25.0 285.270996 10.0 307.263092 12.0 327.232086 383.0 418.272614 61.0 420.2565 16.0 436.282288 195.0 727.512817 52.0 740.546204 19.0 746.507385 999.0 814.409729 14.0 814.518616 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333623 PEPMASS=705.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 556.2038 Da; putative annotation: N/A; putative formula: C24H38N4O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333623 SCANS=12084 55.424702 32.0 56.3769 28.0 59.012798 379.0 59.015999 37.0 66.221001 34.0 70.653 37.0 71.012802 827.0 85.028397 255.0 87.007797 78.0 89.023399 523.0 101.023102 173.0 113.014397 43.0 113.023399 899.0 119.034103 34.0 128.034302 116.0 129.018204 51.0 131.033905 698.0 149.044601 250.0 149.981995 33.0 177.076294 240.0 191.056396 126.0 203.056198 130.0 239.848495 32.0 245.067001 115.0 250.1604 33.0 263.077606 159.0 291.108612 228.0 306.190887 34.0 309.118896 999.0 335.096588 39.0 423.153107 244.0 441.160889 577.0 573.203674 144.0 583.591125 38.0 666.524719 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333624 PEPMASS=506.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 165.0463 Da; putative annotation: N/A; putative formula: C5H11NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333624 SCANS=12085 50.330101 21.0 59.0126 62.0 63.961102 34.0 71.012703 66.0 73.028397 28.0 73.489601 22.0 76.969498 33.0 79.956299 61.0 89.023598 134.0 90.725601 21.0 99.750397 21.0 100.039497 68.0 101.0233 127.0 113.022797 70.0 119.033798 52.0 128.034195 46.0 157.105606 21.0 161.044495 93.0 164.022293 45.0 164.037994 999.0 165.0215 89.0 179.055603 76.0 200.055801 32.0 210.628693 19.0 221.066193 88.0 440.680115 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333625 PEPMASS=712.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 563.6749 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333625 SCANS=12086 51.2617 179.0 53.8521 181.0 55.648899 211.0 58.706299 180.0 59.012798 593.0 71.012802 614.0 71.837402 210.0 75.647202 204.0 78.792099 175.0 89.0233 958.0 98.704399 228.0 101.023102 185.0 107.8741 174.0 113.023201 862.0 128.034302 999.0 131.033798 559.0 133.143402 181.0 146.651794 199.0 150.458801 182.0 197.707596 198.0 214.691605 198.0 243.615494 187.0 256.928589 232.0 306.206207 254.0 316.090698 808.0 382.109985 709.0 448.133301 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333626 PEPMASS=327.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 1.8211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333626 SCANS=12087 34.969501 223.0 41.9981 126.0 42.326599 38.0 59.2453 58.0 98.934898 68.0 100.932297 68.0 101.9347 73.0 116.923302 65.0 119.051903 71.0 126.9496 55.0 136.940308 82.0 154.956802 90.0 159.893707 90.0 160.898804 39.0 161.888596 92.0 172.937302 79.0 178.983795 136.0 183.011703 668.0 184.015503 167.0 185.0065 60.0 187.924103 98.0 194.9039 49.0 197.035004 109.0 197.310196 55.0 199.007294 93.0 200.023407 71.0 201.943405 85.0 232.065704 58.0 233.061203 101.0 233.779099 49.0 236.945908 47.0 237.939301 73.0 254.059799 88.0 257.1651 63.0 265.149292 46.0 269.126312 41.0 271.030792 150.0 271.116699 63.0 283.262909 38.0 285.0448 55.0 290.069092 55.0 301.079712 55.0 311.222504 88.0 312.989502 128.0 325.145294 87.0 325.183014 999.0 326.001587 76.0 326.041504 66.0 326.186188 62.0 327.188904 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333627 PEPMASS=1590.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 829.5631 Da; putative annotation: N/A; putative formula: C52H67N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:3354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333627 SCANS=12088 140.0121 37.0 196.038101 30.0 229.196701 21.0 253.217499 358.0 254.2211 12.0 283.2435 102.0 303.234589 10.0 327.233704 170.0 450.262512 33.0 760.49353 999.0 761.496277 80.0 810.510315 16.0 1590.061401 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333628 PEPMASS=691.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 566.1953 Da; putative annotation: N/A; putative formula: C35H26N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:7661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333628 SCANS=12089 57.0345 188.0 57.352798 29.0 59.606998 26.0 65.003098 32.0 66.6661 33.0 69.477402 179.0 70.964302 28.0 72.149803 28.0 76.802299 33.0 76.805901 45.0 81.034302 91.0 83.013901 228.0 93.977501 28.0 107.014099 72.0 115.061501 26.0 123.045197 283.0 125.015198 35.0 125.024399 727.0 126.028397 30.0 151.003601 285.0 151.027298 32.0 165.020401 74.0 167.034805 455.0 167.490707 30.0 191.683701 30.0 230.867706 44.0 280.112701 35.0 308.352203 37.0 324.098297 48.0 351.084198 34.0 364.09671 41.0 373.991608 33.0 397.84259 31.0 523.176208 52.0 565.185425 297.0 566.191406 123.0 647.229919 133.0 648.230713 68.0 691.218994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333629 PEPMASS=284.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 139.9696 Da; putative annotation: N/A; putative formula: C2H5O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:3928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333629 SCANS=12090 57.975101 224.0 62.9636 48.0 65.9981 26.0 78.958801 50.0 94.936096 34.0 102.034798 61.0 144.045303 999.0 175.009506 14.0 176.017395 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333630 PEPMASS=433.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:14460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333630 SCANS=12091 51.045898 10.0 57.032799 10.0 59.0121 41.0 72.991302 38.0 75.349297 12.0 77.033501 11.0 77.0383 13.0 83.9431 11.0 91.017197 30.0 101.022903 56.0 104.323799 11.0 106.389503 12.0 110.974403 14.0 120.020302 30.0 121.021797 10.0 121.028503 129.0 127.111702 198.0 129.127106 18.0 134.035995 38.0 136.014801 12.0 160.0159 19.0 163.002502 18.0 172.053101 14.0 189.091705 18.0 197.190002 17.0 215.144806 15.0 217.122498 16.0 231.139008 33.0 259.133911 235.0 262.156189 14.0 277.144501 999.0 290.152191 27.0 346.283905 14.0 365.22879 22.0 389.270599 43.0 433.259308 393.0 433.31839 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333631 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 258.1104 Da; putative annotation: N/A; putative formula: C12H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333631 SCANS=12092 50.568199 32.0 51.413399 33.0 57.350899 35.0 59.0131 119.0 61.240799 49.0 61.4655 43.0 64.614098 36.0 64.907501 42.0 66.945099 38.0 67.643501 42.0 68.147697 38.0 69.332901 41.0 82.7976 46.0 85.858398 46.0 88.020798 50.0 88.522499 42.0 89.024101 49.0 95.013702 59.0 107.013901 61.0 111.6129 43.0 112.033997 58.0 113.060799 121.0 123.008598 258.0 125.024399 371.0 127.076401 150.0 129.491104 74.0 137.061005 80.0 139.003494 55.0 142.853195 42.0 151.003601 424.0 152.007507 74.0 155.071503 56.0 168.006104 74.0 169.014099 999.0 170.017593 80.0 183.925293 46.0 203.108093 175.0 211.024704 83.0 284.876312 45.0 356.862 50.0 427.124115 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333632 PEPMASS=212.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 9.9871 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ_CY:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333632 SCANS=12093 51.278999 15.0 58.3204 16.0 65.290497 15.0 73.8508 20.0 89.051804 17.0 103.918701 18.0 114.476997 21.0 136.039307 85.0 168.011597 32.0 168.994904 20.0 169.002502 16.0 169.019394 999.0 169.036499 21.0 179.003296 68.0 181.897293 24.0 183.253906 18.0 184.043198 255.0 194.027405 146.0 197.014496 71.0 212.038193 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333633 PEPMASS=823.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 496.1937 Da; putative annotation: N/A; putative formula: C37H24N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333633 SCANS=12094 51.773499 43.0 53.733799 39.0 57.033901 60.0 58.6866 39.0 59.794498 40.0 82.468399 41.0 83.049896 126.0 83.140701 50.0 87.540199 50.0 91.912697 66.0 93.086403 50.0 109.029602 96.0 113.107803 44.0 115.418701 54.0 118.944199 56.0 120.041801 44.0 121.029404 255.0 128.886002 49.0 133.697098 44.0 142.132095 46.0 147.045197 80.0 165.055496 842.0 171.364807 55.0 179.071304 370.0 191.145294 48.0 205.086807 654.0 206.090698 52.0 211.389008 54.0 212.654297 43.0 224.101395 45.0 246.061905 51.0 291.406708 48.0 295.799988 48.0 327.123413 957.0 327.140503 71.0 328.127106 231.0 345.133789 999.0 346.138214 163.0 373.096405 59.0 477.17691 198.0 494.596191 60.0 687.416016 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333634 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333634 SCANS=12095 59.013401 999.0 71.013298 684.0 73.028999 236.0 80.9645 445.0 85.028801 329.0 87.008102 252.0 89.023697 482.0 101.023598 241.0 109.028603 157.0 111.008102 260.0 111.044403 111.0 112.039597 143.0 113.023697 224.0 122.060402 232.0 123.044403 140.0 124.039803 137.0 125.023697 156.0 135.044403 108.0 136.075897 153.0 138.055496 127.0 143.034195 154.0 146.421906 245.0 146.430405 336.0 146.439606 331.0 146.447998 258.0 146.456207 123.0 150.055405 113.0 163.060593 989.0 163.076202 124.0 164.071106 155.0 164.106903 131.0 178.2771 282.0 189.091202 152.0 190.086304 392.0 191.081604 146.0 207.076096 168.0 207.112793 325.0 208.096695 233.0 233.079895 121.0 233.091705 200.0 233.127899 122.0 251.090195 192.0 251.102402 681.0 251.1259 111.0 277.082092 161.0 295.046387 493.0 295.092712 910.0 295.129486 373.0 295.153992 122.0 295.2276 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333635 PEPMASS=1349.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1170.3514 Da; putative annotation: N/A; putative formula: C66H58O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333635 SCANS=12096 57.2029 36.0 59.014099 67.0 71.014099 276.0 71.969597 35.0 73.030098 65.0 76.921997 39.0 83.013802 49.0 85.030098 78.0 87.009102 81.0 89.024696 401.0 100.057198 33.0 101.024902 352.0 113.025101 350.0 119.035301 212.0 124.205803 37.0 125.025597 189.0 131.035202 169.0 140.512497 42.0 143.035706 158.0 154.957794 35.0 161.046295 327.0 179.056793 539.0 204.533493 36.0 221.067795 779.0 263.077789 168.0 305.086395 49.0 322.014008 37.0 323.098114 119.0 341.110107 128.0 383.120514 999.0 503.160889 47.0 527.166016 97.0 545.174316 698.0 564.131592 42.0 647.204712 118.0 665.223694 83.0 689.22052 104.0 707.227295 575.0 809.260193 98.0 851.278076 84.0 851.844177 36.0 869.282288 628.0 1031.327881 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333636 PEPMASS=401.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 60.0702 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:6468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333636 SCANS=12097 53.071201 20.0 57.0331 39.0 59.009102 30.0 59.012402 515.0 63.2061 27.0 64.532898 23.0 66.847198 25.0 71.012398 198.0 72.991501 85.0 73.028198 31.0 74.023201 47.0 75.007301 484.0 75.480598 26.0 78.957603 33.0 85.028 264.0 87.007103 105.0 89.022797 229.0 90.002602 32.0 95.012001 43.0 96.967697 23.0 99.007401 30.0 100.905197 30.0 101.023102 56.0 112.014702 55.0 113.022697 358.0 116.009804 45.0 119.033302 47.0 128.033096 31.0 130.085205 35.0 141.015198 201.0 154.994293 77.0 161.044098 33.0 175.023605 40.0 176.969299 39.0 179.054596 58.0 193.033493 56.0 194.980392 104.0 207.134903 26.0 221.565308 38.0 236.967194 188.0 236.993103 256.0 282.278107 27.0 318.996613 31.0 319.138214 69.0 320.05069 30.0 341.107086 217.0 343.072906 28.0 401.179291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333637 PEPMASS=848.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 283.0815 Da; putative annotation: N/A; putative formula: C12H17N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_BA12_01_3328:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333637 SCANS=12098 101.0243 44.0 119.037201 100.0 145.032806 15.0 146.032303 29.0 149.043396 35.0 161.0457 32.0 163.041595 269.0 164.043198 24.0 165.020401 72.0 165.044907 27.0 171.031006 32.0 176.813599 21.0 176.852707 22.0 177.056305 287.0 179.058395 61.0 191.071396 19.0 195.067902 91.0 219.062698 23.0 221.047394 565.0 223.051605 17.0 231.070999 17.0 267.066589 41.0 269.121185 19.0 315.068298 14.0 341.092407 15.0 344.508087 23.0 359.114807 15.0 401.112396 119.0 402.107788 20.0 403.110291 26.0 565.15918 999.0 566.163391 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333638 PEPMASS=804.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate (delta mass: 550.1851 Da; putative annotation: N/A; putative formula: C41H27P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3214:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333638 SCANS=12099 120.043503 379.0 134.023193 177.0 146.021103 66.0 148.040497 404.0 178.052399 132.0 192.026199 281.0 204.021606 85.0 224.056503 766.0 234.421997 64.0 236.055496 466.0 236.481995 43.0 254.067505 999.0 781.735901 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333639 PEPMASS=857.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-(2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl)propyl)cyclohex-4-ene-1,3-dione (delta mass: 426.1964 Da; putative annotation: N/A; putative formula: C15H30N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_BE4_01_3270:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333639 SCANS=12100 125.022797 66.0 151.076599 83.0 191.080093 18.0 195.066101 999.0 207.065506 355.0 249.112198 120.0 261.117188 53.0 355.124695 110.0 367.110809 29.0 413.201294 286.0 414.213287 19.0 425.188507 40.0 431.214294 48.0 578.99292 13.0 621.275818 136.0 621.521118 28.0 625.098022 21.0 675.309021 11.0 798.623474 13.0 857.41803 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333640 PEPMASS=619.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 426.0856 Da; putative annotation: N/A; putative formula: C16H20N4O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_2993:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333640 SCANS=12101 115.004601 46.0 133.015396 290.0 134.038193 236.0 149.061798 56.0 178.026901 21.0 193.051407 999.0 309.061096 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333641 PEPMASS=947.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 786.3719 Da; putative annotation: N/A; putative formula: C38H55N6O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333641 SCANS=12102 71.0131 803.0 73.028603 367.0 73.352097 111.0 79.344902 121.0 85.028702 401.0 87.008003 200.0 88.292198 127.0 89.023499 559.0 99.008003 160.0 101.023697 842.0 105.877998 117.0 109.167702 114.0 113.023697 999.0 119.034401 232.0 124.0159 422.0 125.023598 386.0 143.0345 272.0 161.044907 290.0 169.739395 135.0 203.680695 119.0 240.215607 128.0 265.747314 148.0 280.417908 131.0 284.589813 145.0 303.493408 135.0 303.510406 184.0 307.07901 141.0 408.418091 163.0 441.588409 134.0 442.679688 133.0 467.302887 277.0 611.343628 688.0 629.354614 593.0 676.517273 153.0 699.347595 171.0 739.392883 362.0 757.400696 770.0 775.415527 290.0 797.922729 141.0 799.411011 238.0 817.424683 529.0 857.673584 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333642 PEPMASS=823.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.3417 Da; putative annotation: N/A; putative formula: C43H49O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333642 SCANS=12103 58.911999 51.0 59.012798 622.0 59.642101 51.0 68.255203 51.0 71.001999 61.0 71.012802 297.0 73.028397 190.0 76.257004 52.0 83.012802 82.0 85.028702 65.0 86.920502 61.0 89.0233 370.0 91.0755 56.0 97.533401 64.0 101.0233 999.0 102.930397 51.0 103.039101 75.0 106.185997 55.0 113.023201 299.0 114.625801 53.0 115.039001 97.0 119.033997 272.0 131.034302 89.0 138.016006 59.0 138.146606 54.0 143.033905 240.0 161.044495 229.0 162.824707 54.0 163.060196 156.0 179.054901 52.0 180.713593 56.0 205.070694 169.0 237.611603 65.0 247.081604 68.0 271.381989 65.0 355.774689 59.0 440.709595 63.0 459.200287 61.0 499.376007 62.0 757.21051 61.0 823.389282 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333643 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 116.0469 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333643 SCANS=12104 51.803902 153.0 54.990398 161.0 59.013199 266.0 71.013298 707.0 79.362297 166.0 85.029404 501.0 85.396797 187.0 86.898903 170.0 89.024002 999.0 89.169098 169.0 101.024399 772.0 111.008904 430.0 113.0242 562.0 115.039902 335.0 117.101402 184.0 119.034897 505.0 131.035202 297.0 143.034698 200.0 147.952103 205.0 161.045502 583.0 179.056198 302.0 201.360703 194.0 221.066895 908.0 294.992706 452.0 295.104187 220.0 295.140015 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333644 PEPMASS=543.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 56.0205 Da; putative annotation: N/A; putative formula: C3H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333644 SCANS=12105 51.176498 61.0 53.827999 71.0 59.012402 798.0 70.316803 82.0 71.012497 576.0 72.991699 95.0 73.028099 270.0 73.923599 70.0 74.880501 73.0 81.468102 68.0 83.012497 150.0 85.027901 158.0 87.006798 93.0 89.023102 172.0 99.007301 83.0 101.023003 521.0 108.844002 91.0 113.023003 592.0 125.023499 137.0 131.0336 90.0 143.034103 98.0 149.044403 130.0 161.296005 75.0 167.252106 81.0 200.683701 79.0 201.237305 83.0 501.234985 694.0 539.206421 94.0 543.185425 749.0 543.260498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333645 PEPMASS=491.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 298.2141 Da; putative annotation: N/A; putative formula: C17H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333645 SCANS=12106 71.012299 307.0 72.9916 542.0 72.995399 50.0 73.028099 156.0 79.424896 28.0 81.921898 30.0 83.0121 29.0 85.028 329.0 87.115303 26.0 89.022903 226.0 90.163597 28.0 95.012398 87.0 99.007202 31.0 101.022903 190.0 103.002197 245.0 109.962601 32.0 113.023003 540.0 129.018005 52.0 131.033707 192.0 133.012894 74.0 152.995193 29.0 163.024399 37.0 175.0242 58.0 193.0345 999.0 263.451599 31.0 335.134094 75.0 349.150208 140.0 366.981995 85.0 395.680298 35.0 462.871185 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333646 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 61.9037 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ52:scan:22467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333646 SCANS=12107 52.054699 172.0 52.055199 269.0 52.055698 309.0 52.056099 274.0 52.056599 182.0 52.770901 215.0 52.7714 272.0 52.771801 234.0 52.9907 217.0 52.9911 245.0 52.9916 217.0 62.981899 235.0 62.982498 269.0 62.983101 219.0 71.8274 218.0 71.828102 264.0 71.828903 227.0 94.188599 182.0 94.189697 263.0 94.190804 274.0 94.191902 210.0 98.008301 199.0 98.009499 298.0 98.010696 307.0 98.011803 218.0 120.009499 235.0 120.011101 287.0 120.012703 262.0 120.014198 175.0 129.934692 258.0 129.936493 293.0 129.938293 229.0 168.548492 251.0 168.551102 319.0 168.553802 291.0 168.556396 185.0 170.0215 265.0 170.024094 300.0 170.026794 242.0 175.936798 239.0 175.939606 410.0 175.942398 460.0 175.945206 348.0 175.947998 164.0 187.934998 366.0 187.938095 699.0 187.941193 999.0 187.944305 866.0 187.947403 519.0 187.9505 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333647 PEPMASS=475.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 296.1103 Da; putative annotation: N/A; putative formula: C9H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:5670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333647 SCANS=12108 59.013199 91.0 71.013397 132.0 72.992599 13.0 73.0289 13.0 85.029198 22.0 87.008499 27.0 89.0242 254.0 95.013496 10.0 101.024399 188.0 113.024399 80.0 119.035004 131.0 125.0242 11.0 131.035004 22.0 143.034897 34.0 161.045593 58.0 179.056107 408.0 221.066696 191.0 281.087585 23.0 295.103302 20.0 341.108795 25.0 475.167114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333648 PEPMASS=447.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Folipastatin (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333648 SCANS=12109 173.059692 11.0 174.9552 66.0 175.0755 42.0 176.083694 11.0 177.091202 68.0 203.070694 20.0 229.086807 47.0 242.942505 13.0 265.0867 17.0 280.110199 28.0 291.103485 10.0 291.174988 17.0 293.117706 16.0 305.118011 40.0 307.169006 16.0 311.170013 11.0 319.132507 16.0 320.14151 82.0 322.119812 13.0 323.128693 495.0 334.157501 19.0 335.165314 445.0 379.154999 999.0 401.136597 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333649 PEPMASS=633.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 130.0473 Da; putative annotation: N/A; putative formula: C6H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333649 SCANS=12110 55.017399 44.0 57.033199 53.0 57.055401 14.0 59.012402 399.0 64.062698 12.0 69.033203 28.0 71.012398 999.0 72.015701 64.0 72.9916 19.0 73.028099 302.0 81.032997 16.0 83.012497 124.0 85.028 434.0 86.031403 42.0 87.007401 87.0 87.044197 23.0 89.023003 415.0 90.026299 21.0 93.654099 15.0 95.012497 39.0 97.028099 54.0 99.007401 118.0 101.023102 665.0 102.026398 60.0 113.023102 461.0 113.030403 29.0 114.026497 41.0 119.033798 117.0 121.328003 16.0 125.023201 63.0 131.033798 254.0 132.037003 25.0 143.033798 150.0 147.044098 478.0 148.047195 210.0 149.049393 50.0 159.028198 42.0 161.044495 506.0 162.048096 74.0 179.055298 141.0 221.066193 425.0 222.069504 77.0 323.0979 120.0 324.101288 31.0 345.258087 15.0 383.117615 129.0 384.121307 42.0 385.120087 23.0 455.349487 16.0 485.152588 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333650 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 130.0632 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:4539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333650 SCANS=12111 58.604198 63.0 59.012299 999.0 71.012199 315.0 79.364899 65.0 85.028 88.0 88.578903 61.0 89.023003 596.0 92.107002 74.0 92.111702 117.0 92.5998 56.0 101.023003 473.0 113.022903 256.0 119.033699 265.0 129.054504 261.0 146.081299 117.0 161.044403 90.0 187.308105 65.0 219.112595 66.0 296.621185 61.0 309.119507 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333651 PEPMASS=310.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 119.9495 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333651 SCANS=12112 57.0331 50.0 59.012199 14.0 61.9869 145.0 85.028099 227.0 87.007401 326.0 92.179001 28.0 96.958702 44.0 98.153099 19.0 111.001404 13.0 111.007401 999.0 112.010902 57.0 118.964996 84.0 129.018204 47.0 132.980896 32.0 146.960098 304.0 160.975998 54.0 173.008499 47.0 174.000793 31.0 174.944199 18.0 174.9552 753.0 191.018906 954.0 192.022293 58.0 204.974701 23.0 242.410599 23.0 242.943695 36.0 309.446503 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333652 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 126.0316 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333652 SCANS=12113 53.329399 251.0 59.012402 999.0 62.218899 237.0 69.231201 268.0 70.893898 391.0 70.897102 251.0 71.012299 620.0 76.848801 273.0 85.028099 269.0 86.884003 270.0 89.022903 448.0 96.778999 334.0 101.022903 366.0 110.094299 237.0 119.366203 225.0 125.022697 311.0 127.660004 225.0 149.346497 261.0 212.466293 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333653 PEPMASS=653.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 358.1104 Da; putative annotation: N/A; putative formula: C25H14N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:8475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333653 SCANS=12114 56.3246 82.0 59.0131 126.0 61.324501 86.0 62.114101 83.0 63.774502 85.0 65.925797 96.0 71.503799 98.0 83.049797 372.0 83.973198 86.0 89.024002 162.0 91.635399 97.0 91.9142 191.0 95.013397 102.0 107.298302 90.0 121.029503 112.0 166.983597 96.0 169.014206 235.0 189.091995 999.0 190.096207 118.0 190.188004 109.0 205.086899 148.0 227.057098 105.0 236.083405 97.0 262.876007 97.0 295.133392 824.0 296.136902 164.0 311.128906 264.0 317.537689 98.0 420.338013 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333654 PEPMASS=651.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.1099 Da; putative annotation: N/A; putative formula: C21H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:11542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333654 SCANS=12115 52.5033 20.0 59.0131 54.0 65.0923 20.0 65.325897 22.0 70.651802 23.0 71.013397 34.0 82.183502 22.0 83.049797 378.0 83.7938 25.0 88.794998 29.0 89.024101 47.0 91.912804 29.0 100.285103 20.0 101.0243 68.0 112.729401 22.0 112.873703 28.0 112.985703 33.0 113.024498 60.0 119.035103 42.0 122.238602 20.0 126.963501 24.0 133.065796 31.0 147.045197 568.0 148.048798 72.0 161.060898 508.0 162.063995 41.0 174.955994 36.0 189.055695 187.0 189.092102 999.0 190.095398 128.0 244.883408 23.0 295.133698 659.0 296.13739 134.0 301.410309 24.0 349.888702 25.0 427.658691 29.0 500.262604 25.0 554.054626 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333655 PEPMASS=359.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 166.0019 Da; putative annotation: N/A; putative formula: C7H6N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_2:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333655 SCANS=12116 99.007599 16.0 103.038902 73.0 134.036301 186.0 149.059799 96.0 160.015594 18.0 175.039001 307.0 176.042404 18.0 182.996094 10.0 193.049698 999.0 193.093399 12.0 194.052994 55.0 229.049896 11.0 244.073303 21.0 279.086914 105.0 359.043488 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333656 PEPMASS=453.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 272.1257 Da; putative annotation: N/A; putative formula: C13H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333656 SCANS=12117 54.306301 15.0 59.013901 999.0 62.794399 14.0 68.551903 14.0 68.995499 28.0 69.034599 23.0 71.013901 391.0 72.993103 19.0 73.029602 394.0 73.167198 21.0 83.013702 35.0 84.022598 14.0 85.029602 164.0 86.0009 44.0 87.009003 146.0 87.045197 35.0 89.024498 306.0 91.459297 97.0 91.953796 15.0 97.0299 16.0 101.024399 434.0 103.0401 173.0 106.480301 16.0 112.985298 19.0 113.024597 64.0 115.040001 87.0 119.035103 144.0 125.0242 42.0 127.040604 19.0 131.035004 73.0 136.6483 17.0 143.035004 126.0 145.050903 47.0 163.061401 365.0 179.057007 35.0 201.584702 18.0 205.071899 360.0 267.7966 19.0 407.192291 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333657 PEPMASS=429.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 88.017 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333657 SCANS=12118 41.003601 89.0 43.0229 76.0 59.009998 267.0 69.0327 76.0 71.014297 89.0 73.027397 178.0 81.028503 76.0 83.015297 89.0 85.000198 89.0 87.005997 999.0 89.0205 516.0 91.004501 76.0 95.0093 89.0 96.737701 76.0 97.029503 178.0 98.207001 76.0 101.022102 789.0 101.267998 76.0 104.496597 76.0 107.036003 76.0 112.0158 76.0 113.023499 267.0 115.044998 89.0 117.9375 76.0 119.035896 267.0 125.026497 178.0 127.084 76.0 131.037003 76.0 143.0289 356.0 143.506607 76.0 149.044006 76.0 160.559799 76.0 161.044495 444.0 171.028702 76.0 179.049301 591.0 185.647598 76.0 195.031097 76.0 207.055603 76.0 221.064407 178.0 232.995804 76.0 263.083588 89.0 266.263885 76.0 321.081085 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333658 PEPMASS=390.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 211.0274 Da; putative annotation: N/A; putative formula: C5H5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333658 SCANS=12119 34.966999 638.0 44.9958 128.0 55.015701 109.0 59.012501 255.0 60.0121 109.0 60.9981 109.0 61.9856 999.0 65.601898 109.0 69.034302 128.0 71.013496 255.0 73.025497 109.0 85.022697 128.0 89.023697 383.0 101.022697 383.0 113.025703 255.0 118.670502 109.0 119.041298 128.0 125.024101 109.0 129.023407 128.0 131.026596 128.0 147.023895 109.0 161.054504 128.0 179.061798 510.0 194.069901 109.0 203.054199 109.0 207.042801 109.0 217.0121 109.0 220.059906 109.0 220.387299 109.0 221.070099 128.0 222.030197 109.0 245.066299 109.0 263.071686 109.0 270.042206 128.0 284.043488 109.0 291.068909 128.0 298.029785 109.0 317.136688 109.0 345.063293 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333659 PEPMASS=337.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 11.9909 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333659 SCANS=12120 96.953201 11.0 183.011505 36.0 184.022507 15.0 325.18219 999.0 337.187286 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333660 PEPMASS=613.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F6:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333660 SCANS=12121 59.0131 128.0 71.013298 281.0 73.028999 86.0 78.864799 63.0 89.0242 127.0 97.029198 92.0 101.0243 228.0 113.024002 86.0 125.097397 89.0 144.705505 69.0 173.078506 77.0 193.921005 77.0 205.789001 76.0 299.165405 999.0 457.464294 79.0 461.218597 137.0 464.302399 79.0 593.258423 317.0 598.147827 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333661 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 26.0154 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333661 SCANS=12122 54.425999 22.0 55.018101 80.0 57.033699 61.0 59.0131 999.0 59.016102 38.0 67.814697 21.0 69.033501 27.0 71.0131 374.0 72.992699 37.0 73.0289 268.0 83.013199 99.0 84.696297 27.0 85.028999 324.0 89.023903 97.0 97.029198 48.0 98.9711 30.0 99.008202 25.0 101.0242 649.0 113.024101 154.0 115.0401 61.0 131.993195 27.0 161.045197 41.0 163.061203 364.0 165.076294 46.0 170.011505 36.0 179.427902 25.0 181.071899 40.0 187.079895 212.0 189.056107 27.0 190.126801 28.0 207.069199 63.0 207.087402 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333662 PEPMASS=739.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 412.0632 Da; putative annotation: N/A; putative formula: C15H20N6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333662 SCANS=12123 51.9571 161.0 53.178299 153.0 59.013199 218.0 59.2346 149.0 60.234699 166.0 66.822304 181.0 80.206398 174.0 90.246498 174.0 94.3181 174.0 109.871597 188.0 121.029503 289.0 140.489197 183.0 143.509094 199.0 150.8918 187.0 156.324203 181.0 164.740799 196.0 168.369598 176.0 179.258301 179.0 185.301697 177.0 205.087006 518.0 274.735687 200.0 278.2341 198.0 299.46701 191.0 327.124115 999.0 336.999115 386.0 352.911713 225.0 455.176605 200.0 542.084229 232.0 589.135193 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333663 PEPMASS=410.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 251.1376 Da; putative annotation: N/A; putative formula: C11H17N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086092:190312JSH01-10ml_neg_MS2:scan:6324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333663 SCANS=12124 56.553101 116.0 58.120602 104.0 69.452698 121.0 70.711403 136.0 73.011002 102.0 73.386002 116.0 91.2584 119.0 104.351501 116.0 115.573799 152.0 116.049599 169.0 141.045105 469.0 159.055801 999.0 168.955994 117.0 193.1866 116.0 274.867188 128.0 362.362488 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333664 PEPMASS=275.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 60.0334 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333664 SCANS=12125 59.0144 48.0 71.023697 85.0 91.054199 44.0 103.057602 55.0 111.019997 90.0 124.027397 576.0 124.036499 52.0 127.051102 114.0 131.0504 36.0 139.051804 128.0 140.060303 128.0 148.076996 57.0 158.060806 175.0 160.077301 98.0 166.037796 120.0 170.096695 101.0 186.094803 148.0 188.109604 96.0 197.069107 109.0 203.082703 729.0 213.104095 68.0 214.094604 23.0 215.080002 597.0 231.112106 271.0 232.095795 71.0 245.116302 73.0 257.094391 50.0 275.103912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333665 PEPMASS=283.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 146.0215 Da; putative annotation: N/A; putative formula: C5H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333665 SCANS=12126 59.013802 24.0 65.039597 114.0 72.992996 20.0 75.008698 188.0 89.0243 23.0 91.018898 95.0 93.034599 306.0 95.050301 18.0 99.008904 24.0 101.024399 26.0 108.021698 70.0 109.029503 360.0 117.019402 20.0 119.050201 15.0 121.029602 455.0 122.0373 24.0 123.045197 175.0 133.0298 17.0 134.037506 29.0 135.008804 80.0 135.029999 315.0 135.045197 41.0 137.024506 697.0 139.040207 316.0 147.045395 15.0 147.914001 19.0 147.923401 20.0 147.933304 13.0 149.024506 374.0 149.060806 28.0 151.0401 71.0 153.019501 24.0 163.003799 89.0 163.039902 22.0 165.019394 999.0 167.035004 19.0 177.056 12.0 179.035004 158.0 181.050797 21.0 183.029999 15.0 193.014297 84.0 202.078796 264.0 202.095703 49.0 202.1008 36.0 221.045898 13.0 223.025101 19.0 235.024796 22.0 239.056 15.0 282.988586 12.0 283.046295 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333666 PEPMASS=393.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1043:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333666 SCANS=12127 71.013702 14.0 89.024399 15.0 117.034698 162.0 119.050301 53.0 145.029495 999.0 145.036194 18.0 145.039795 19.0 149.024506 21.0 150.032303 15.0 162.032303 31.0 163.0401 87.0 177.055801 53.0 187.0401 33.0 202.078796 67.0 202.095901 17.0 205.050705 11.0 265.072113 11.0 325.092987 308.0 345.134705 18.0 347.1716 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333667 PEPMASS=405.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 203.064 Da; putative annotation: N/A; putative formula: C7H14N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ84_neg_1:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333667 SCANS=12128 57.033298 38.0 59.013 37.0 63.873901 31.0 72.992203 38.0 80.964203 51.0 82.6642 30.0 85.028999 46.0 96.959602 35.0 110.817398 32.0 111.0438 34.0 133.4729 33.0 138.054993 59.0 163.075302 32.0 174.066696 58.0 184.0513 68.0 199.111893 31.0 202.061996 999.0 223.993896 42.0 224.015396 60.0 299.456696 33.0 312.457214 39.0 317.107788 63.0 317.148193 50.0 343.134003 39.0 361.096893 71.0 361.142487 82.0 405.079987 68.0 405.135193 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333668 PEPMASS=853.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 674.3526 Da; putative annotation: N/A; putative formula: C44H51O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333668 SCANS=12129 59.013302 999.0 61.508099 175.0 70.705498 152.0 71.013298 581.0 85.029198 242.0 89.0242 566.0 101.0243 528.0 113.024101 433.0 119.035202 284.0 141.027802 194.0 179.055496 229.0 221.0672 302.0 274.797607 202.0 406.842987 171.0 585.963684 198.0 714.392578 196.0 775.023987 241.0 833.401611 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333669 PEPMASS=1100.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 921.5849 Da; putative annotation: N/A; putative formula: C47H80N13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:5495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333669 SCANS=12130 59.014198 355.0 64.609299 112.0 71.014198 326.0 72.283897 126.0 83.014 123.0 89.024803 693.0 92.134697 125.0 101.024498 605.0 113.025101 356.0 125.0252 286.0 161.046295 240.0 277.217712 999.0 278.221802 691.0 279.226105 290.0 397.136902 121.0 398.140198 172.0 398.362488 126.0 399.141693 179.0 559.191711 154.0 560.196899 204.0 561.201721 238.0 1073.948608 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333670 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 204.0643 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333670 SCANS=12131 57.0331 121.0 59.012402 550.0 59.0154 54.0 69.032898 41.0 71.012398 332.0 72.991501 62.0 73.028198 68.0 75.007301 82.0 77.918602 31.0 78.957497 79.0 83.012497 41.0 83.029701 40.0 85.028099 231.0 87.007401 113.0 89.023003 519.0 96.958603 151.0 96.9683 238.0 97.028297 67.0 99.007401 72.0 99.0438 274.0 101.023003 473.0 109.028503 43.0 110.8843 33.0 111.007599 34.0 113.023003 288.0 119.0336 156.0 125.0233 66.0 126.903702 291.0 129.018295 105.0 131.033905 229.0 139.038498 34.0 143.033798 104.0 151.039398 48.0 161.044601 713.0 167.020203 178.0 179.056595 55.0 203.055893 105.0 221.066299 999.0 239.077194 803.0 239.880295 40.0 251.671494 40.0 258.988312 38.0 263.078705 44.0 281.087494 84.0 301.072998 36.0 310.287109 40.0 364.901398 71.0 383.121887 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333671 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_M_Neg_MS2_rep1:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333671 SCANS=12132 59.013199 541.0 69.214798 100.0 71.013496 418.0 72.992699 36.0 73.029198 111.0 78.958801 85.0 80.964996 204.0 83.013603 47.0 85.029404 234.0 87.008698 166.0 89.0243 834.0 96.960197 92.0 96.969704 72.0 99.008904 80.0 101.024597 248.0 109.029701 67.0 111.008904 80.0 112.040398 85.0 113.024597 325.0 124.040398 86.0 131.035004 215.0 140.0354 363.0 143.035004 80.0 149.045593 110.0 155.035095 38.0 163.0401 46.0 163.061203 999.0 163.076401 40.0 164.1082 93.0 189.055801 86.0 190.087799 44.0 207.066193 45.0 207.113907 136.0 208.061996 42.0 208.098007 43.0 233.0457 42.0 233.093094 136.0 251.056 118.0 251.067993 42.0 251.092697 41.0 251.103806 269.0 251.139694 44.0 277.083588 45.0 295.012512 78.0 295.047394 237.0 295.058685 39.0 295.065613 45.0 295.091095 226.0 295.103485 831.0 295.128998 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333672 PEPMASS=260.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allantoic acid (delta mass: 84.9727 Da; putative annotation: N/A; putative formula: CH-1N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD57_B_Sphingomonas_sp_URHD0057______Run98:scan:4173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333672 SCANS=12133 53.2187 23.0 61.9869 175.0 63.447201 24.0 67.458199 26.0 69.175499 28.0 72.007896 39.0 79.438797 26.0 88.948799 26.0 89.034302 248.0 115.013496 65.0 126.974998 247.0 132.030304 33.0 132.040298 999.0 175.046005 201.0 199.992004 193.0 259.935089 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333673 PEPMASS=403.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 224.6639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333673 SCANS=12134 59.012402 333.0 61.016602 13.0 61.9869 134.0 71.012398 72.0 86.023201 11.0 87.0075 14.0 89.022903 200.0 90.026398 27.0 91.027199 43.0 101.023003 69.0 102.026299 13.0 103.027199 14.0 113.0233 50.0 114.026604 12.0 119.033501 87.0 120.037003 20.0 121.028 79.0 121.037903 35.0 123.0438 80.0 131.0336 14.0 143.034103 40.0 145.038498 14.0 149.044601 19.0 161.044907 40.0 162.047897 17.0 163.048996 21.0 179.055695 200.0 180.058701 74.0 181.059601 155.0 245.190399 11.0 267.232391 17.0 279.232391 57.0 281.247589 62.0 282.243713 23.0 283.264801 26.0 299.201111 19.0 312.25351 15.0 341.108307 169.0 342.111511 122.0 343.112915 999.0 344.115509 100.0 359.259613 26.0 403.19339 22.0 403.247009 70.0 403.287811 13.0 403.324005 20.0 403.357391 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333674 PEPMASS=669.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 328.2411 Da; putative annotation: N/A; putative formula: C22H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333674 SCANS=12135 59.012402 288.0 61.9869 45.0 71.012398 57.0 84.988998 86.0 89.022903 157.0 91.020599 180.0 97.714897 93.0 98.2416 25.0 103.0019 98.0 103.038597 50.0 113.119102 26.0 119.033501 102.0 125.095703 28.0 143.033997 40.0 152.994293 105.0 161.0439 44.0 165.040207 136.0 179.055801 245.0 187.097107 55.0 212.979294 76.0 242.175797 57.0 255.231903 141.0 269.249207 39.0 279.232086 96.0 281.248413 192.0 282.252686 52.0 283.265411 961.0 284.267303 217.0 293.179413 54.0 303.232086 118.0 325.183899 100.0 327.178711 27.0 327.232086 28.0 331.263794 187.0 332.266815 29.0 339.200989 118.0 341.10849 999.0 363.091095 135.0 386.291687 49.0 389.304993 33.0 423.109894 30.0 445.092804 143.0 445.413605 25.0 527.095886 40.0 591.417297 26.0 608.596924 36.0 620.957825 25.0 669.06842 164.0 669.405212 39.0 669.454529 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333675 PEPMASS=180.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 71.965 Da; putative annotation: N/A; putative formula: C2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:60:scan:3261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333675 SCANS=12136 86.9869 13.0 92.994499 48.0 108.0466 999.0 109.050102 12.0 112.9869 101.0 118.030899 155.0 134.061401 12.0 136.983597 89.0 138.001907 177.0 138.056107 48.0 146.024506 35.0 162.055099 33.0 164.987503 442.0 165.990295 14.0 180.010605 397.0 180.064606 342.0 180.100494 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333676 PEPMASS=485.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 310.1449 Da; putative annotation: N/A; putative formula: C13H26O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:10051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333676 SCANS=12137 57.034302 42.0 59.0135 397.0 71.013496 216.0 72.993103 29.0 73.029198 28.0 75.0084 147.0 85.029198 471.0 87.0084 92.0 89.024101 83.0 95.013603 149.0 99.008499 195.0 103.003403 96.0 113.024101 999.0 113.033401 20.0 115.003502 53.0 117.019096 91.0 129.019104 89.0 157.013794 26.0 163.0401 22.0 165.055603 67.0 167.034698 64.0 175.024704 235.0 181.050201 19.0 182.058304 86.0 190.882904 16.0 201.092697 30.0 215.107101 23.0 218.094894 171.0 233.093307 19.0 233.118607 282.0 235.0979 143.0 249.1147 38.0 250.121307 271.0 265.144806 141.0 277.108887 45.0 293.104187 23.0 294.111115 32.0 309.134888 251.0 485.167908 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333677 PEPMASS=597.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 419.1431 Da; putative annotation: N/A; putative formula: C20H26N3O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333677 SCANS=12138 116.051598 327.0 132.045807 17.0 134.061401 57.0 136.040405 11.0 160.039398 13.0 178.048904 999.0 298.093292 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333678 PEPMASS=842.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 418.2471 Da; putative annotation: N/A; putative formula: C25H41O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:56:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333678 SCANS=12139 78.959396 63.0 114.057098 213.0 140.011703 31.0 152.995407 17.0 196.036697 70.0 214.048096 16.0 227.201004 999.0 417.23999 42.0 424.247192 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333679 PEPMASS=843.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 303.1392 Da; putative annotation: N/A; putative formula: C17H22NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06302018-1:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333679 SCANS=12140 78.963097 40.0 134.055695 120.0 211.007401 40.0 272.956604 200.0 328.040802 160.0 346.062195 160.0 408.029388 80.0 426.0466 80.0 540.060913 999.0 662.085022 200.0 666.429199 40.0 843.193176 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333680 PEPMASS=629.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 476.1525 Da; putative annotation: N/A; putative formula: C33H20N2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333680 SCANS=12141 68.997704 15.0 69.034103 19.0 71.013298 15.0 81.034203 15.0 85.029198 127.0 95.013702 133.0 108.021698 305.0 109.029503 171.0 113.0243 12.0 123.008797 121.0 153.019302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333681 PEPMASS=641.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 478.2564 Da; putative annotation: N/A; putative formula: C26H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run874:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333681 SCANS=12142 58.005402 12.0 59.013199 244.0 71.013298 138.0 72.992699 26.0 73.028999 63.0 85.029198 43.0 87.008499 15.0 89.0242 154.0 89.029503 13.0 101.024399 420.0 103.0401 188.0 113.024696 13.0 119.034897 81.0 127.040199 19.0 131.034805 48.0 143.034805 74.0 145.050598 70.0 163.061295 999.0 205.071793 157.0 235.082504 29.0 265.093201 153.0 307.103485 32.0 325.114105 184.0 581.294678 11.0 597.381287 15.0 641.307678 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333682 PEPMASS=639.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 216.0632 Da; putative annotation: N/A; putative formula: C9H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333682 SCANS=12143 83.050201 76.0 93.034599 22.0 101.024399 18.0 109.029602 71.0 111.045197 258.0 113.024498 23.0 121.029602 16.0 123.045197 228.0 127.0401 17.0 137.024399 112.0 153.019394 16.0 155.035004 251.0 161.045593 63.0 173.045502 11.0 187.061203 58.0 202.078796 72.0 214.111801 58.0 215.115204 15.0 285.098114 37.0 299.077209 41.0 301.035309 50.0 315.072205 58.0 317.087708 41.0 331.066986 10.0 405.11911 92.0 423.129608 267.0 449.108795 50.0 455.119598 21.0 459.275085 13.0 477.10379 76.0 493.099213 11.0 561.160828 999.0 593.185974 21.0 607.166321 120.0 639.134888 186.0 639.194885 11.0 639.338196 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333683 PEPMASS=398.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 223.0842 Da; putative annotation: N/A; putative formula: C11H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333683 SCANS=12144 53.2812 54.0 57.033199 111.0 59.0126 535.0 66.0336 363.0 69.033203 710.0 71.012398 288.0 75.007301 208.0 85.028 814.0 85.809097 63.0 87.007401 110.0 89.022598 73.0 95.012604 232.0 96.044098 80.0 99.007103 285.0 99.043999 246.0 103.002197 82.0 113.023102 532.0 117.017998 111.0 148.076004 128.0 192.290604 81.0 193.792297 68.0 222.076797 999.0 243.808197 77.0 398.109985 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333684 PEPMASS=368.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulose 7-phosphate(S7P) (delta mass: 79.9663 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333684 SCANS=12145 78.959099 844.0 96.969597 999.0 138.980392 29.0 150.979996 23.0 158.9254 65.0 176.935898 49.0 180.991104 24.0 199.001297 43.0 271.02301 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333685 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333685 SCANS=12146 50.705601 101.0 59.012501 558.0 70.368301 195.0 70.372002 235.0 71.012497 730.0 72.991699 238.0 75.007401 999.0 78.980904 119.0 79.955902 372.0 80.963997 834.0 85.028297 118.0 87.0075 412.0 89.023201 163.0 96.780502 97.0 96.958801 122.0 99.007599 130.0 101.023201 124.0 113.023003 207.0 115.002403 606.0 127.038696 109.0 135.028198 120.0 170.932205 102.0 265.000488 123.0 265.033508 537.0 265.060089 209.0 265.0914 173.0 265.145813 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333686 PEPMASS=309.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 89.0477 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_4:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333686 SCANS=12147 59.012501 999.0 66.096802 237.0 88.038696 509.0 89.022697 260.0 100.039101 231.0 101.023201 437.0 119.033997 457.0 204.116501 309.0 206.900497 258.0 214.901596 259.0 232.637695 312.0 309.175598 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333687 PEPMASS=536.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 357.1789 Da; putative annotation: N/A; putative formula: C17H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A4:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333687 SCANS=12148 50.451 224.0 54.443001 188.0 59.013199 999.0 71.013199 678.0 85.0298 227.0 89.023903 502.0 101.0243 676.0 111.619904 208.0 113.024498 382.0 115.468498 245.0 119.035004 270.0 135.973801 271.0 161.0457 371.0 161.632507 229.0 188.940506 237.0 204.592407 258.0 274.03421 252.0 386.13089 240.0 409.212799 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333688 PEPMASS=469.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 290.1339 Da; putative annotation: N/A; putative formula: C9H18N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333688 SCANS=12149 55.019798 33.0 59.018501 192.0 71.0149 140.0 85.028702 41.0 89.025803 157.0 99.082199 122.0 101.026199 128.0 113.028198 89.0 119.036102 139.0 125.025398 99.0 127.075897 13.0 131.033295 153.0 131.041504 19.0 143.037399 114.0 145.087601 999.0 149.042603 41.0 161.047897 218.0 179.047195 74.0 221.064407 206.0 269.129211 36.0 307.157104 156.0 469.180695 204.0 469.200409 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333689 PEPMASS=581.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 414.1147 Da; putative annotation: N/A; putative formula: C25H15N6O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333689 SCANS=12150 93.034698 42.0 108.021698 22.0 123.0457 141.0 124.004204 25.0 137.023895 771.0 138.037399 14.0 152.0112 271.0 153.022903 29.0 167.033905 999.0 167.054001 25.0 168.042801 15.0 277.048798 25.0 281.063812 47.0 286.056793 13.0 293.082397 19.0 295.068787 52.0 413.108307 176.0 431.108704 55.0 581.166687 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333690 PEPMASS=410.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333690 SCANS=12151 75.008301 126.0 83.013397 373.0 85.028999 78.0 86.032097 13.0 87.008301 63.0 89.024002 403.0 95.013603 32.0 97.029198 32.0 99.008499 24.0 100.040199 309.0 101.0242 458.0 112.040398 318.0 113.0243 236.0 117.840797 15.0 119.034897 257.0 124.040298 22.0 125.0243 96.0 126.056 16.0 127.7547 17.0 128.035202 156.0 131.034805 77.0 134.624802 15.0 136.040497 22.0 140.036499 21.0 142.051102 470.0 143.035202 105.0 154.051407 152.0 158.046204 21.0 161.025208 15.0 161.045898 245.0 162.048798 19.0 166.050797 59.0 179.056503 625.0 180.059006 110.0 184.061401 135.0 202.072495 732.0 221.066803 92.0 222.952896 17.0 276.110291 24.0 346.114807 21.0 364.125488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333691 PEPMASS=466.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 317.1841 Da; putative annotation: N/A; putative formula: C15H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E1:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333691 SCANS=12152 58.541 38.0 58.944 34.0 59.0131 105.0 61.865299 40.0 71.013199 116.0 73.0289 58.0 74.700104 42.0 82.052498 47.0 85.029198 49.0 87.1642 40.0 87.547897 46.0 88.285797 51.0 89.024101 80.0 93.113197 43.0 99.0084 53.0 101.0243 226.0 101.088997 43.0 101.673302 45.0 113.024498 91.0 117.283897 43.0 124.605698 47.0 131.034805 390.0 161.046097 134.0 220.153595 45.0 291.18161 999.0 423.223114 209.0 440.287811 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333692 PEPMASS=665.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 324.0827 Da; putative annotation: N/A; putative formula: C12H16N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333692 SCANS=12153 71.012299 183.0 72.991096 19.0 73.028 44.0 74.742996 19.0 85.028 29.0 87.007202 901.0 87.012604 43.0 87.043404 38.0 89.022903 364.0 99.043701 22.0 101.022903 269.0 108.989502 30.0 112.055 20.0 113.023102 148.0 113.059303 75.0 119.0336 195.0 126.999901 413.0 131.033493 57.0 141.015396 114.0 142.535995 22.0 143.0336 84.0 151.000198 33.0 153.015396 39.0 161.044205 65.0 165.0159 457.0 169.010605 94.0 170.989807 51.0 179.031693 413.0 179.054901 188.0 181.0112 24.0 183.026505 999.0 197.042206 804.0 225.037994 52.0 239.052597 27.0 271.044189 38.0 323.0979 54.0 341.1091 498.0 363.091095 258.0 407.080597 44.0 451.106689 130.0 477.157593 41.0 499.170013 24.0 507.13269 356.0 521.148315 262.0 595.152527 30.0 665.186523 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333693 PEPMASS=453.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 260.0534 Da; putative annotation: N/A; putative formula: C10H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333693 SCANS=12154 55.018101 88.0 57.033699 118.0 59.013 230.0 69.033699 108.0 71.0131 341.0 72.992401 999.0 73.028801 160.0 75.008202 161.0 81.034103 93.0 83.013298 138.0 85.0289 484.0 87.008202 713.0 95.013496 127.0 97.029099 200.0 99.008499 230.0 101.0243 159.0 103.003098 223.0 109.029404 135.0 111.008698 228.0 113.0243 293.0 115.003502 247.0 123.008698 93.0 125.024101 492.0 127.004097 98.0 127.040001 162.0 129.019608 183.0 135.0298 280.0 137.024597 129.0 139.003799 81.0 139.039795 87.0 141.019608 177.0 143.035004 91.0 153.019608 170.0 155.035202 94.0 159.030106 79.0 167.035294 121.0 169.014206 185.0 171.030304 175.0 175.024506 629.0 183.030106 161.0 187.024994 147.0 191.019302 278.0 219.0513 128.0 233.030197 80.0 259.046387 78.0 261.062286 97.0 277.055511 456.0 317.052094 155.0 435.077301 236.0 453.086914 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333694 PEPMASS=344.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 165.0787 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333694 SCANS=12155 54.463799 11.0 59.0131 54.0 70.718697 10.0 71.013199 58.0 72.008797 28.0 75.814201 11.0 87.009102 12.0 89.024101 148.0 101.024399 34.0 108.992599 14.0 113.024399 36.0 119.034897 59.0 143.034607 22.0 147.045197 138.0 161.0457 26.0 164.071701 999.0 179.056 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333695 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_M_NEG_MS2_rep1:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333695 SCANS=12156 55.0173 11.0 59.009499 14.0 59.012402 219.0 71.012398 278.0 72.991501 18.0 73.028099 120.0 75.007202 15.0 78.917198 22.0 78.957603 101.0 80.963799 16.0 81.033096 11.0 83.012497 54.0 85.028099 127.0 87.007301 57.0 89.023003 192.0 94.988899 10.0 95.012398 28.0 96.958603 56.0 96.968201 44.0 97.028099 22.0 98.059799 13.0 99.007401 47.0 100.039001 14.0 101.023102 491.0 110.974197 48.0 110.983704 24.0 112.984802 15.0 113.023201 210.0 119.033897 83.0 124.999397 11.0 125.023499 15.0 129.018097 19.0 131.033997 15.0 143.0336 42.0 149.0448 11.0 159.028793 21.0 161.044693 172.0 170.044907 12.0 179.055298 45.0 193.071106 569.0 221.065796 11.0 276.109802 15.0 355.125214 999.0 401.0755 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333696 PEPMASS=621.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 428.3643 Da; putative annotation: N/A; putative formula: C29H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333696 SCANS=12157 59.012199 159.0 66.990501 55.0 71.012199 99.0 72.991501 206.0 73.263 49.0 85.027702 110.0 89.022797 81.0 101.022797 59.0 103.002098 150.0 113.022797 296.0 115.726601 61.0 129.997803 59.0 131.0336 140.0 137.4048 61.0 193.034607 999.0 197.813293 59.0 324.747894 74.0 355.359802 70.0 591.595276 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333697 PEPMASS=349.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 179.0499 Da; putative annotation: N/A; putative formula: C9H10NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_173NEG:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333697 SCANS=12158 54.865799 26.0 73.130898 28.0 75.916702 32.0 83.774002 28.0 88.8983 28.0 94.909302 30.0 98.074303 32.0 111.999603 216.0 115.383904 29.0 116.042603 44.0 116.047096 228.0 135.296204 31.0 142.063202 846.0 170.057907 54.0 170.065796 936.0 173.473007 65.0 201.413895 31.0 216.873993 32.0 230.972397 34.0 242.258102 32.0 313.136688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333698 PEPMASS=683.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of salviaflaside (delta mass: 162.0315 Da; putative annotation: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333698 SCANS=12159 59.012501 14.0 71.012398 15.0 72.991699 127.0 96.958603 31.0 123.043701 29.0 133.028305 67.0 134.036499 26.0 135.043793 363.0 136.047302 13.0 145.028198 15.0 149.059097 16.0 151.039001 11.0 160.015396 11.0 161.023193 999.0 162.026093 24.0 167.070404 13.0 175.039093 42.0 177.054306 24.0 179.033905 591.0 180.036697 23.0 191.070404 21.0 193.049698 47.0 197.044495 300.0 203.034302 12.0 221.045105 40.0 235.060898 27.0 256.109711 13.0 284.104187 13.0 295.078003 16.0 296.104492 27.0 310.085114 14.0 311.091187 53.0 312.099609 76.0 315.123291 12.0 323.076508 185.0 327.122498 36.0 341.086395 11.0 359.102295 34.0 521.129578 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333699 PEPMASS=567.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 388.1365 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333699 SCANS=12160 50.9814 11.0 53.619499 12.0 58.005199 33.0 59.010601 19.0 59.013199 240.0 65.398003 18.0 68.997597 38.0 69.033997 70.0 71.013298 269.0 72.992599 25.0 78.970703 14.0 81.129501 13.0 85.029099 38.0 87.008301 28.0 89.024101 676.0 94.508301 14.0 95.013199 18.0 95.050102 25.0 99.008797 31.0 101.024399 383.0 113.024498 168.0 113.523499 14.0 117.409203 15.0 119.034897 300.0 121.029404 79.0 123.045502 25.0 126.905098 16.0 127.040199 22.0 131.035004 36.0 133.650406 17.0 139.003601 25.0 143.034698 62.0 149.045197 23.0 161.045303 108.0 163.061493 19.0 165.055603 23.0 179.056198 426.0 179.070496 21.0 181.071701 608.0 181.087708 35.0 197.081406 35.0 223.061203 395.0 303.108887 26.0 335.097198 44.0 359.137512 32.0 371.097504 30.0 403.124603 999.0 405.140198 143.0 444.190186 17.0 567.1922 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333700 PEPMASS=489.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 148.0546 Da; putative annotation: 3-Phenyllactic acid; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333700 SCANS=12161 59.014301 264.0 71.016602 386.0 89.025902 594.0 101.023903 690.0 119.035103 999.0 147.044693 416.0 161.039001 290.0 165.059204 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333701 PEPMASS=453.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 364.1729 Da; putative annotation: 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C16H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333701 SCANS=12162 52.621601 34.0 55.370201 37.0 57.903099 38.0 58.005199 54.0 59.013199 798.0 71.013397 777.0 72.992699 122.0 83.013603 59.0 85.029099 140.0 87.0084 121.0 89.0242 920.0 101.024399 522.0 112.248497 44.0 113.024498 117.0 119.034698 57.0 131.035004 478.0 149.045502 999.0 191.056396 201.0 203.191696 53.0 209.532898 57.0 256.391205 49.0 393.177094 838.0 453.116394 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333702 PEPMASS=544.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 351.0746 Da; putative annotation: N/A; putative formula: C12H21N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333702 SCANS=12163 59.012901 136.0 59.013302 188.0 59.013699 154.0 59.014099 88.0 71.012398 246.0 71.013 444.0 71.013603 610.0 71.014099 507.0 71.014702 298.0 71.015297 102.0 72.991501 190.0 72.992104 375.0 72.992699 562.0 72.993301 529.0 72.993896 327.0 72.994499 137.0 85.027901 160.0 85.028702 304.0 85.029404 444.0 85.030098 400.0 85.030899 242.0 85.031601 97.0 95.013901 86.0 101.023804 131.0 101.024803 157.0 101.025803 108.0 103.002502 142.0 103.003502 199.0 103.004501 172.0 103.005501 104.0 113.020897 93.0 113.022003 304.0 113.023201 571.0 113.0243 820.0 113.025398 721.0 113.026604 436.0 113.027702 171.0 193.026901 83.0 193.029495 318.0 193.031998 651.0 193.0345 999.0 193.037094 974.0 193.039597 619.0 193.042206 289.0 193.044693 81.0 292.049286 131.0 292.053986 220.0 292.058807 244.0 292.063507 166.0 292.068298 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333703 PEPMASS=779.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 630.3991 Da; putative annotation: N/A; putative formula: C44H55OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333703 SCANS=12164 57.974201 13.0 58.0047 47.0 59.012501 418.0 71.012497 530.0 72.991898 29.0 85.028198 67.0 87.007301 17.0 89.023102 999.0 101.022903 70.0 101.059502 799.0 113.023102 191.0 115.075104 14.0 119.0336 17.0 131.033905 280.0 143.070297 12.0 143.246399 11.0 149.044495 435.0 151.519104 12.0 190.316101 11.0 211.685501 13.0 218.253906 14.0 221.945496 11.0 253.217499 281.0 347.171387 139.0 499.326202 21.0 583.384583 69.0 596.512878 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333704 PEPMASS=463.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 188.1833 Da; putative annotation: N/A; putative formula: C6H20N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:8568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333704 SCANS=12165 51.468201 38.0 59.012199 10.0 71.0121 33.0 75.007103 34.0 78.957298 11.0 79.955597 25.0 85.027901 20.0 95.950699 28.0 96.958504 999.0 101.022903 16.0 129.0177 31.0 138.969604 21.0 150.970001 12.0 152.994705 37.0 159.028702 16.0 168.979904 45.0 177.039307 365.0 194.996201 22.0 213.006699 59.0 241.001404 18.0 256.997101 339.0 257.024811 11.0 283.265015 12.0 295.227295 35.0 295.263794 20.0 463.200989 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333705 PEPMASS=448.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 269.1569 Da; putative annotation: N/A; putative formula: C21H19NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333705 SCANS=12166 59.012901 419.0 65.147598 65.0 68.708702 62.0 71.012802 272.0 73.028603 85.0 74.023804 421.0 85.028297 84.0 86.682503 70.0 87.007599 96.0 88.039299 142.0 89.023399 740.0 99.098396 63.0 101.0233 405.0 113.023399 282.0 114.054703 149.0 119.034203 280.0 128.034393 999.0 130.087204 164.0 131.033997 100.0 143.034393 192.0 146.044296 319.0 161.044693 267.0 164.037796 701.0 179.055603 463.0 182.988007 64.0 184.124603 68.0 187.108597 91.0 194.082306 77.0 211.290298 71.0 221.066406 308.0 243.097397 111.0 255.172195 110.0 277.121185 92.0 283.166595 190.0 286.140808 944.0 286.174713 104.0 301.121002 164.0 313.164398 77.0 319.132507 110.0 322.212891 226.0 331.892487 71.0 340.223999 366.0 430.203888 206.0 433.183594 158.0 448.122009 74.0 448.216614 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333706 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C7:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333706 SCANS=12167 53.782299 52.0 54.905201 58.0 59.013 160.0 59.602901 70.0 61.877102 79.0 101.024101 81.0 123.045097 113.0 125.024002 94.0 149.024994 87.0 153.019501 162.0 153.055603 174.0 159.103302 74.0 160.157394 73.0 165.018799 79.0 182.021805 137.0 182.437393 89.0 197.044998 708.0 211.061707 206.0 223.397598 74.0 224.032898 119.0 239.055603 999.0 239.075104 84.0 269.068115 99.0 299.077698 146.0 359.074097 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333707 PEPMASS=519.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 340.1525 Da; putative annotation: N/A; putative formula: C20H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333707 SCANS=12168 56.621399 191.0 59.012402 999.0 71.012497 527.0 89.023003 375.0 92.690399 201.0 94.111 197.0 101.0233 228.0 110.291 218.0 113.023102 213.0 125.023003 312.0 133.734604 184.0 149.095703 455.0 179.054703 278.0 195.598099 181.0 221.064606 388.0 287.349304 199.0 299.991608 516.0 315.013794 270.0 323.098389 726.0 350.543304 218.0 435.110809 196.0 456.191406 208.0 461.072296 234.0 489.487305 235.0 519.201721 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333708 PEPMASS=518.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.8394 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:98 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333708 SCANS=12169 56.4949 83.0 56.763 89.0 57.803299 73.0 59.012402 647.0 60.106602 87.0 71.012398 573.0 73.028099 231.0 75.007301 551.0 83.012497 96.0 85.028198 313.0 89.023003 725.0 97.028 129.0 101.022797 997.0 112.9841 293.0 113.022903 374.0 119.033401 245.0 129.018204 216.0 131.0327 96.0 138.378799 91.0 143.034302 170.0 155.405106 87.0 159.029205 109.0 161.044693 364.0 174.956299 220.0 176.899704 999.0 179.055496 145.0 184.6353 101.0 200.267197 111.0 221.067307 359.0 291.430908 103.0 307.727386 112.0 307.767914 105.0 351.937012 98.0 383.118195 475.0 405.092102 174.0 519.154602 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333709 PEPMASS=194.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333709 SCANS=12170 93.033096 216.0 107.036301 15.0 108.043999 999.0 118.028397 59.0 121.028297 25.0 122.060303 18.0 135.044693 21.0 136.039093 98.0 150.054306 27.0 152.034103 314.0 164.070496 65.0 176.070694 74.0 192.065796 121.0 193.991302 13.0 194.0448 123.0 194.081406 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333710 PEPMASS=963.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 500.0599 Da; putative annotation: N/A; putative formula: C24H20O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333710 SCANS=12171 58.926899 52.0 60.129902 53.0 65.937401 59.0 73.204597 64.0 76.829102 59.0 87.071999 62.0 90.736 73.0 101.198997 60.0 113.0243 208.0 117.027298 73.0 124.623596 65.0 130.414902 70.0 140.212997 61.0 151.003296 121.0 172.669998 76.0 178.998093 90.0 191.598495 63.0 223.888596 75.0 235.075394 73.0 249.039795 84.0 256.167206 72.0 300.027405 675.0 300.999298 136.0 301.035095 999.0 302.039215 124.0 302.896301 77.0 323.017487 210.0 438.759186 79.0 463.087402 576.0 467.476288 67.0 499.049713 104.0 802.875488 79.0 930.523804 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333711 PEPMASS=1023.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381305-01_C24H32O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-7-methyl-, 2-(4-hydroxyphenyl)ethyl ester (delta mass: 512.1936 Da; putative annotation: N/A; putative formula: C34H30N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8457:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333711 SCANS=12172 101.023697 30.0 111.008797 24.0 113.022797 21.0 119.034203 33.0 129.018295 30.0 139.041 12.0 141.055405 12.0 149.058502 13.0 161.042603 18.0 167.072098 21.0 179.053802 13.0 183.065308 16.0 185.079193 75.0 193.0513 19.0 207.063904 21.0 211.063705 97.0 229.071304 125.0 249.077103 35.0 349.130402 460.0 350.13559 50.0 391.126007 999.0 392.131805 84.0 511.183014 433.0 512.184387 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333712 PEPMASS=343.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 174.0681 Da; putative annotation: N/A; putative formula: C11H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:8681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333712 SCANS=12173 50.320202 51.0 50.554699 54.0 53.8437 62.0 59.013 86.0 74.260399 58.0 75.239098 65.0 76.240898 72.0 98.278 78.0 99.0448 137.0 103.118599 75.0 105.880699 75.0 108.506699 63.0 109.029503 173.0 121.029404 74.0 123.045197 105.0 129.776398 71.0 139.548798 65.0 151.039902 999.0 152.043594 131.0 158.074707 71.0 165.055695 327.0 177.055695 141.0 178.756393 72.0 179.034698 81.0 184.349503 70.0 196.231995 65.0 221.958206 69.0 236.674805 77.0 269.791809 71.0 325.108887 86.0 326.97879 111.0 343.118896 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333713 PEPMASS=757.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 416.1529 Da; putative annotation: N/A; putative formula: C15H28O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333713 SCANS=12174 89.023499 237.0 97.028999 72.0 101.023598 325.0 104.641502 42.0 107.061203 36.0 108.052399 43.0 111.087502 38.0 113.023399 199.0 113.645798 46.0 119.034302 128.0 132.029495 66.0 143.0345 101.0 146.045593 56.0 161.044296 400.0 173.533707 401.0 173.553207 235.0 179.054993 626.0 189.774002 59.0 221.065399 223.0 241.810699 61.0 341.066406 74.0 341.107086 239.0 373.908691 70.0 415.144104 999.0 554.262573 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333714 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 200.0684 Da; putative annotation: N/A; putative formula: C9H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333714 SCANS=12175 59.013199 502.0 61.472401 76.0 62.737202 58.0 71.013496 858.0 73.029198 72.0 73.339401 66.0 83.651299 74.0 85.029198 89.0 87.008598 132.0 88.987999 60.0 89.0242 999.0 91.892303 111.0 97.029404 85.0 101.0243 95.0 105.055901 83.0 113.024597 158.0 131.034805 338.0 139.076294 130.0 149.0457 595.0 174.341003 76.0 175.025299 268.0 175.174103 67.0 182.815903 75.0 349.148895 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333715 PEPMASS=165.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 23.0086 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF39_NEG:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333715 SCANS=12176 56.0303 279.0 79.468697 321.0 81.656097 297.0 116.7164 306.0 121.028702 999.0 121.568398 274.0 121.998703 322.0 142.0009 281.0 148.048004 609.0 165.074097 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333716 PEPMASS=935.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 460.2444 Da; putative annotation: N/A; putative formula: C23H36N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333716 SCANS=12177 193.096603 277.0 213.131897 66.0 229.118195 349.0 237.121094 275.0 238.123001 77.0 253.120895 505.0 399.223785 177.0 400.2276 131.0 415.222992 297.0 423.207092 117.0 439.226013 313.0 441.226288 104.0 459.237701 317.0 460.252197 85.0 475.243805 999.0 476.239685 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333717 PEPMASS=649.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.1583 Da; putative annotation: N/A; putative formula: C17H27N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3313:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333717 SCANS=12178 121.026901 87.0 205.086594 242.0 307.398895 44.0 311.135193 999.0 461.179993 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333718 PEPMASS=272.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333718 SCANS=12179 59.012402 401.0 65.549202 107.0 71.012398 181.0 72.9916 405.0 85.028198 192.0 86.233002 107.0 89.022903 234.0 96.958702 592.0 101.023201 172.0 103.002403 635.0 109.249603 136.0 113.023003 557.0 131.033997 210.0 161.952606 160.0 193.0345 999.0 272.993286 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333719 PEPMASS=234.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 71.9847 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333719 SCANS=12180 78.958603 13.0 79.957001 96.0 80.964798 14.0 92.050499 46.0 96.960098 34.0 108.045403 42.0 118.029602 43.0 118.066597 43.0 120.0457 22.0 125.097397 15.0 134.061401 351.0 135.064697 22.0 138.929199 16.0 144.045593 265.0 145.048798 15.0 146.960403 11.0 151.039795 87.0 152.034805 119.0 153.019897 98.0 153.038696 65.0 153.056305 14.0 154.023407 14.0 154.998596 18.0 162.056198 999.0 163.060104 77.0 164.927307 20.0 166.924698 49.0 167.020798 10.0 171.102402 13.0 173.081802 18.0 175.027603 20.0 190.051895 45.0 191.082794 13.0 214.965302 69.0 215.9702 11.0 232.994003 17.0 233.014099 15.0 233.155701 58.0 233.987793 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333720 PEPMASS=239.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333720 SCANS=12181 95.052803 94.0 107.048698 87.0 117.033699 78.0 119.049103 848.0 122.043602 53.0 134.037399 333.0 135.044998 999.0 151.070496 177.0 163.040604 808.0 165.053101 31.0 167.080093 124.0 181.047302 629.0 181.056595 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333721 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333721 SCANS=12182 56.465801 60.0 59.012798 574.0 71.012802 472.0 72.152603 62.0 72.992104 999.0 73.344398 67.0 74.079201 67.0 77.029701 59.0 77.557999 63.0 85.028503 195.0 87.007698 332.0 89.023399 630.0 95.012802 115.0 99.007599 154.0 100.9869 89.0 101.023399 537.0 103.002701 166.0 105.018402 328.0 113.0233 745.0 115.002602 219.0 125.881897 69.0 128.576599 62.0 129.018494 112.0 131.034393 71.0 164.4077 71.0 165.026703 66.0 165.9505 75.0 166.809296 71.0 175.024002 759.0 179.055298 128.0 212.8116 78.0 217.102203 112.0 217.112701 101.0 265.056396 98.0 303.498993 178.0 350.613007 61.0 350.640106 69.0 355.088501 951.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333722 PEPMASS=420.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 161.1228 Da; putative annotation: N/A; putative formula: C11H15N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Sept_m35:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333722 SCANS=12183 58.0247 66.0 59.008598 24.0 69.539902 102.0 69.544197 98.0 71.008499 30.0 74.0196 207.0 78.954803 999.0 79.953003 215.0 80.961403 180.0 86.0215 76.0 87.005997 81.0 87.053596 29.0 88.037697 26.0 89.021797 68.0 96.959396 136.0 96.968697 827.0 99.055397 108.0 106.980003 29.0 110.984398 127.0 111.055801 24.0 115.002502 31.0 123.997803 33.0 124.0065 782.0 125.034698 26.0 128.0345 367.0 130.061295 25.0 135.029999 158.0 138.979507 27.0 143.045395 431.0 146.0448 70.0 150.022202 27.0 151.025604 164.0 160.006195 121.0 164.956894 28.0 167.044907 26.0 179.045593 43.0 210.088104 86.0 211.001099 42.0 241.011505 40.0 254.076996 109.0 259.021912 209.0 267.07309 97.0 272.089294 219.0 273.038513 300.0 283.068115 44.0 288.066589 75.0 306.076904 818.0 307.079498 82.0 335.06311 33.0 418.199005 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333723 PEPMASS=325.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 119.0284 Da; putative annotation: N/A; putative formula: C7H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333723 SCANS=12184 76.0186 34.0 82.551003 27.0 111.8302 31.0 118.0289 291.0 124.162498 25.0 146.023697 999.0 147.027695 45.0 167.034698 37.0 173.540894 249.0 197.654602 25.0 234.611099 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333724 PEPMASS=312.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 15.0109 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:5316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333724 SCANS=12185 173.546799 33.0 191.096802 115.0 206.120499 96.0 297.081207 24.0 297.1008 31.0 297.140015 999.0 298.143402 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333725 PEPMASS=847.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 424.1357 Da; putative annotation: N/A; putative formula: C24H26O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333725 SCANS=12186 62.698601 31.0 71.013298 103.0 71.310204 35.0 73.140404 30.0 77.474098 38.0 81.033897 155.0 82.982399 34.0 83.049797 754.0 85.029297 52.0 93.034401 251.0 101.024399 59.0 109.029404 486.0 109.827202 37.0 111.045197 456.0 113.024101 63.0 121.029503 426.0 123.045097 999.0 127.039398 37.0 136.950394 34.0 137.024506 248.0 155.034805 302.0 161.045105 131.0 185.354401 35.0 250.355392 40.0 259.251099 38.0 278.020111 37.0 317.960785 37.0 370.788513 42.0 404.083496 38.0 423.130615 253.0 583.037109 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333726 PEPMASS=476.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 313.1241 Da; putative annotation: N/A; putative formula: C10H26N3O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333726 SCANS=12187 71.013802 104.0 72.017097 27.0 73.029503 173.0 74.032898 25.0 85.029503 57.0 86.032799 13.0 87.008797 51.0 87.045197 24.0 89.024498 133.0 90.027901 25.0 99.045303 13.0 101.024498 342.0 102.027901 73.0 103.040199 130.0 104.043503 30.0 113.024696 21.0 115.040199 129.0 116.043602 39.0 119.035103 84.0 120.038399 17.0 125.024498 19.0 131.035095 113.0 132.038498 27.0 143.035095 86.0 144.038406 27.0 145.050797 75.0 146.054001 29.0 161.024597 17.0 163.061295 999.0 164.0569 20.0 164.064697 370.0 173.493607 25.0 173.502899 61.0 179.056198 14.0 201.070908 13.0 202.0504 34.0 202.078796 429.0 202.096603 26.0 202.101105 41.0 205.071793 166.0 206.075104 91.0 235.082001 13.0 265.093109 123.0 266.096313 102.0 325.113312 19.0 326.117004 28.0 429.176514 26.0 430.17981 730.0 432.195892 48.0 476.183899 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333727 PEPMASS=1130.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 981.5287 Da; putative annotation: N/A; putative formula: C47H71N11O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333727 SCANS=12188 51.784199 45.0 53.782001 43.0 55.017502 47.0 59.012402 806.0 70.943398 45.0 71.012398 982.0 73.027702 92.0 83.012398 224.0 85.028198 178.0 89.023003 999.0 91.8675 112.0 100.039001 380.0 101.023003 385.0 112.039101 93.0 112.984299 58.0 113.023003 417.0 131.033905 565.0 134.654205 47.0 140.031998 44.0 141.422302 45.0 142.050003 71.0 149.044403 224.0 191.055298 536.0 202.071396 120.0 213.489395 51.0 288.55899 48.0 334.116486 74.0 455.352692 311.0 746.469971 56.0 958.617126 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333728 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 182.0941 Da; putative annotation: N/A; putative formula: C10H14O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333728 SCANS=12189 52.0811 13.0 55.017399 37.0 56.1702 12.0 57.0331 42.0 59.009701 25.0 59.012402 371.0 65.107803 14.0 70.285698 16.0 70.964996 16.0 71.012398 485.0 72.9916 20.0 73.028099 214.0 75.007301 23.0 83.012398 115.0 85.028099 250.0 85.999603 17.0 87.007301 26.0 89.022903 128.0 95.012604 37.0 99.007301 91.0 101.023003 662.0 110.849998 16.0 111.007202 34.0 113.023102 281.0 119.033699 53.0 159.029007 28.0 161.044296 52.0 166.0625 283.0 167.070206 43.0 181.086197 999.0 198.109497 16.0 200.031998 39.0 251.093704 25.0 343.100891 26.0 343.139587 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333729 PEPMASS=972.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 779.3801 Da; putative annotation: N/A; putative formula: C33H57N5O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:7448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333729 SCANS=12190 71.0084 14.0 71.012199 195.0 72.015404 19.0 72.991402 683.0 73.027702 31.0 73.994797 34.0 75.007004 95.0 83.0121 13.0 85.027802 314.0 86.031197 21.0 87.007103 24.0 89.022797 135.0 90.026299 13.0 92.1912 38.0 93.382599 16.0 95.012299 76.0 99.007004 44.0 101.022697 132.0 103.001999 219.0 104.005302 15.0 105.017403 10.0 111.007301 17.0 113.022797 837.0 114.026199 124.0 129.018005 47.0 130.996902 73.0 131.033401 123.0 132.036804 15.0 133.012604 46.0 134.015701 12.0 149.007904 17.0 157.013 49.0 161.007507 26.0 163.023697 40.0 175.023499 221.0 176.026794 24.0 177.039001 14.0 193.034195 999.0 194.037506 160.0 205.034103 12.0 249.024002 25.0 307.031189 16.0 440.324188 19.0 664.376099 22.0 810.430176 29.0 839.406616 31.0 840.409973 370.0 896.401917 27.0 972.415283 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333730 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 424.1374 Da; putative annotation: N/A; putative formula: C23H25N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333730 SCANS=12191 57.0331 34.0 61.9869 225.0 66.494499 28.0 81.033302 73.0 83.012604 51.0 92.174202 36.0 92.1791 76.0 93.033203 79.0 94.239197 34.0 95.710701 32.0 112.984398 428.0 113.987602 41.0 119.049103 85.0 123.043999 248.0 125.0233 209.0 167.023193 19.0 167.033997 824.0 168.037598 41.0 179.033905 107.0 180.972794 40.0 181.915894 50.0 183.912399 59.0 186.826904 41.0 191.945801 124.0 237.703995 33.0 248.960907 80.0 249.962997 60.0 259.930786 35.0 268.377594 33.0 273.077087 999.0 274.079987 125.0 290.984497 33.0 316.946289 34.0 317.894501 46.0 541.975403 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333731 PEPMASS=907.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 740.1939 Da; putative annotation: N/A; putative formula: C41H32N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:19210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333731 SCANS=12192 67.113297 31.0 78.7621 33.0 81.033302 100.0 83.012497 96.0 83.148903 35.0 92.176804 98.0 93.033096 57.0 104.033997 31.0 110.469498 32.0 112.984497 85.0 119.048302 86.0 121.162804 31.0 123.0438 390.0 125.023201 327.0 126.026703 45.0 129.974899 80.0 135.0439 56.0 135.138596 36.0 137.023102 51.0 145.028305 55.0 146.963806 40.0 149.023895 45.0 151.002701 133.0 160.016602 35.0 167.033997 999.0 174.955597 72.0 179.033997 122.0 180.037796 38.0 199.391296 33.0 267.066101 61.0 273.077209 933.0 274.080292 127.0 295.059387 46.0 306.654388 37.0 335.595215 42.0 393.095886 120.0 394.102386 56.0 403.077606 101.0 404.069397 41.0 415.079895 82.0 435.12851 278.0 436.1315 43.0 457.094086 76.0 458.090393 53.0 490.203308 37.0 583.121582 223.0 584.131775 57.0 627.226379 37.0 745.179321 115.0 907.236023 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333732 PEPMASS=298.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 123.0688 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:3351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333732 SCANS=12193 57.0331 52.0 59.012501 264.0 61.658199 36.0 70.055496 40.0 71.012398 153.0 75.007301 145.0 77.316803 45.0 83.342903 49.0 85.028 342.0 87.007301 84.0 89.022903 74.0 95.012497 96.0 99.007401 165.0 113.023102 322.0 117.018501 83.0 119.1772 51.0 122.059898 999.0 144.0289 56.0 234.2034 48.0 298.092407 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333733 PEPMASS=389.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SACCHARIC ACID (delta mass: 180.099 Da; putative annotation: N/A; putative formula: C4H8N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_26:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333733 SCANS=12194 57.033501 49.0 59.012699 39.0 71.012802 28.0 75.007599 11.0 83.012802 17.0 84.020599 26.0 85.012199 17.0 85.028397 999.0 85.040901 21.0 86.031601 21.0 87.007698 16.0 89.0233 39.0 101.0233 27.0 103.002602 22.0 111.007599 44.0 113.023499 12.0 115.002296 13.0 119.033997 18.0 129.018204 119.0 147.028702 187.0 153.054199 15.0 173.007904 21.0 179.055206 30.0 191.018799 224.0 197.044693 52.0 209.029404 141.0 209.0634 24.0 343.123596 96.0 389.070099 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333734 PEPMASS=919.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 516.2701 Da; putative annotation: N/A; putative formula: C22H45O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333734 SCANS=12195 93.070999 15.0 137.060699 613.0 138.065201 17.0 147.081894 35.0 175.147202 11.0 187.113495 10.0 188.123001 15.0 191.142502 11.0 201.128296 15.0 203.107895 13.0 203.143707 403.0 204.147903 17.0 205.123795 110.0 207.138901 228.0 208.141403 12.0 220.113205 53.0 221.156006 256.0 247.135406 15.0 265.145294 999.0 266.148102 87.0 403.213593 477.0 404.216309 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333735 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 382.2352 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333735 SCANS=12196 51.174301 47.0 53.461399 41.0 55.019001 59.0 57.0345 79.0 57.3013 45.0 59.0112 82.0 59.013901 999.0 60.5863 44.0 68.992401 71.0 68.995903 591.0 71.013901 908.0 73.029602 427.0 83.013901 107.0 85.029503 317.0 89.024597 444.0 91.460899 111.0 95.014099 63.0 97.348099 64.0 99.008598 144.0 99.277603 54.0 101.024498 594.0 112.985603 356.0 113.024696 212.0 123.045197 62.0 131.035294 170.0 143.035706 84.0 149.045502 144.0 161.045807 566.0 167.034698 149.0 182.869003 59.0 191.056107 161.0 209.0233 85.0 230.609695 61.0 233.066895 105.0 244.553299 80.0 297.116089 73.0 373.848907 69.0 399.237793 473.0 531.280579 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333736 PEPMASS=495.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333736 SCANS=12197 59.013901 874.0 59.896301 83.0 71.013702 532.0 73.029602 287.0 74.0177 92.0 81.090897 109.0 84.315697 98.0 85.029297 362.0 89.024498 182.0 96.022797 100.0 96.831902 90.0 99.007896 99.0 101.024597 572.0 107.219002 112.0 113.024399 230.0 127.157303 120.0 146.124802 110.0 155.7229 108.0 161.046005 246.0 234.661804 122.0 308.796509 116.0 317.197693 999.0 445.3591 139.0 449.239288 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333737 PEPMASS=238.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 35.9713 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ84_neg_1:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333737 SCANS=12198 136.074905 12.0 150.055099 42.0 150.091293 43.0 153.019196 11.0 174.066299 29.0 174.147293 12.0 184.051605 55.0 194.044693 11.0 194.081696 29.0 202.061798 999.0 202.078903 13.0 214.6716 11.0 225.121796 17.0 238.041901 14.0 238.072998 35.0 238.108505 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333738 PEPMASS=257.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 43.9964 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333738 SCANS=12199 57.033699 12.0 59.013302 13.0 68.997704 15.0 69.033897 27.0 71.013298 112.0 73.0289 29.0 75.008301 10.0 81.033997 27.0 83.013496 27.0 83.049698 39.0 85.029099 122.0 93.034302 23.0 95.013603 35.0 95.050003 22.0 97.029297 108.0 97.065498 53.0 99.044502 14.0 107.050201 54.0 108.021301 14.0 108.045502 22.0 109.029297 154.0 109.048698 20.0 111.044998 379.0 113.024498 40.0 113.0606 19.0 123.045097 97.0 125.0243 12.0 125.0606 33.0 127.003601 264.0 127.039398 11.0 133.029297 36.0 137.024704 11.0 139.039993 25.0 141.055695 35.0 143.034393 10.0 151.026001 271.0 151.039902 175.0 157.013901 12.0 167.034393 12.0 169.050507 141.0 169.123306 12.0 183.029404 23.0 185.045105 19.0 195.029602 131.0 213.040298 999.0 213.112396 25.0 257.027496 287.0 257.1026 108.0 257.139191 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333739 PEPMASS=382.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 187.0537 Da; putative annotation: N/A; putative formula: C13H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:40 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333739 SCANS=12200 57.034 31.0 59.013401 64.0 69.034203 14.0 71.013298 110.0 72.992599 11.0 75.008698 103.0 84.013397 46.0 85.029099 99.0 87.008698 55.0 89.024399 14.0 96.9599 29.0 97.029602 14.0 99.008598 66.0 100.008499 33.0 101.024597 13.0 111.008598 36.0 113.024902 70.0 114.025101 129.0 129.020294 204.0 141.020706 12.0 142.020493 46.0 156.035507 40.0 159.030304 39.0 165.041107 14.0 172.031097 12.0 174.045395 13.0 177.041199 13.0 184.029495 25.0 186.046906 14.0 195.050201 238.0 202.041 180.0 204.058502 13.0 220.050995 265.0 262.064087 12.0 292.074493 188.0 322.08371 16.0 382.108002 999.0 382.157715 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333740 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 334.1263 Da; putative annotation: N/A; putative formula: C12H10N14O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D7:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333740 SCANS=12201 59.0131 225.0 71.0131 202.0 85.0075 204.0 85.333801 109.0 89.024101 177.0 89.702599 102.0 95.013603 102.0 97.029198 129.0 108.021599 368.0 109.029404 860.0 113.024597 154.0 113.060898 235.0 115.040199 262.0 135.008698 142.0 152.011398 999.0 152.206299 117.0 153.019302 629.0 154.992203 114.0 163.039795 124.0 167.035599 368.0 167.395798 102.0 171.102997 135.0 221.794403 121.0 315.071503 190.0 357.082611 274.0 487.147308 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333741 PEPMASS=629.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 302.1637 Da; putative annotation: N/A; putative formula: C10H22N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333741 SCANS=12202 57.033199 62.0 93.033203 15.0 99.0438 677.0 109.028198 107.0 111.044098 30.0 119.048798 14.0 120.080597 22.0 121.028198 219.0 124.0755 80.0 134.096298 13.0 135.044098 25.0 147.044296 15.0 163.039001 24.0 163.0755 117.0 176.047104 16.0 190.123306 25.0 205.086502 592.0 206.089401 28.0 217.087006 13.0 219.066803 12.0 221.081497 54.0 233.081894 34.0 257.165985 74.0 289.156006 15.0 309.114105 19.0 325.108398 29.0 327.123901 999.0 328.127502 76.0 339.124298 52.0 465.239807 21.0 481.233704 22.0 493.22171 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333742 PEPMASS=609.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 430.345 Da; putative annotation: N/A; putative formula: C28H46O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E3:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333742 SCANS=12203 57.138401 177.0 57.3806 140.0 59.013401 655.0 71.013496 382.0 74.885399 152.0 81.903702 187.0 85.004799 167.0 89.024101 856.0 98.296898 166.0 101.024696 288.0 112.2145 156.0 119.550102 172.0 142.440994 173.0 195.672104 224.0 215.597 207.0 295.229706 668.0 309.089386 194.0 309.126007 228.0 362.655396 206.0 386.648712 218.0 429.337189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333743 PEPMASS=540.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 235.1017 Da; putative annotation: N/A; putative formula: C13H17NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333743 SCANS=12204 116.053001 33.0 158.061005 185.0 164.6297 54.0 183.012405 29.0 213.110901 45.0 245.105499 79.0 254.081406 34.0 255.098404 34.0 304.362488 16.0 304.454987 21.0 304.735199 12.0 305.130005 999.0 307.826385 13.0 386.165009 24.0 457.018311 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333744 PEPMASS=955.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 806.2873 Da; putative annotation: N/A; putative formula: C30H50N10O10S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E9:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333744 SCANS=12205 50.121899 134.0 51.076801 95.0 56.7486 114.0 59.0131 450.0 62.584801 129.0 62.993999 122.0 69.503899 137.0 71.013298 599.0 73.069298 127.0 78.274902 120.0 78.666496 125.0 88.063499 138.0 89.0242 999.0 99.009003 265.0 101.024597 236.0 125.024696 537.0 131.035202 300.0 149.045502 173.0 158.511093 137.0 168.044296 141.0 183.7267 144.0 222.867401 153.0 232.285507 155.0 233.067993 562.0 285.348297 139.0 293.087708 929.0 407.915405 163.0 636.190918 153.0 775.790222 183.0 832.344971 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333745 PEPMASS=418.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 206.079 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333745 SCANS=12206 77.575203 198.0 79.957703 999.0 80.9655 359.0 81.405197 173.0 92.9692 182.0 93.795303 168.0 98.944397 163.0 105.1035 185.0 149.397003 167.0 212.002899 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333746 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 116.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S059:scan:3610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333746 SCANS=12207 101.026199 32.0 112.985199 81.0 113.022903 37.0 116.070396 90.0 119.035103 133.0 124.016602 108.0 125.019997 39.0 161.045807 102.0 167.020294 418.0 168.020294 27.0 179.055298 141.0 243.036499 33.0 286.062592 47.0 286.096008 47.0 340.076599 19.0 341.107513 999.0 342.113007 149.0 343.110809 181.0 409.073395 113.0 409.092499 275.0 410.067993 28.0 410.103088 77.0 411.08139 57.0 451.139099 22.0 452.023102 119.0 452.1474 126.0 452.997711 111.0 453.082489 266.0 453.129913 30.0 454.089691 30.0 454.131897 44.0 454.978302 30.0 455.101501 513.0 455.15741 90.0 456.063812 75.0 456.107788 30.0 456.121094 60.0 456.152008 30.0 457.07959 45.0 457.112915 15.0 457.144196 119.0 457.160095 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333747 PEPMASS=424.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 263.8663 Da; putative annotation: N/A; putative formula: C7H4O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098462_n:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333747 SCANS=12208 59.012501 463.0 66.5811 75.0 71.012398 649.0 73.027901 251.0 75.007004 122.0 80.915398 124.0 83.012199 145.0 83.023697 181.0 85.028 216.0 89.023003 598.0 95.012398 103.0 96.958702 368.0 97.028 169.0 99.007401 133.0 101.023102 799.0 102.9869 76.0 105.576599 76.0 113.023003 999.0 118.964798 355.0 119.033501 227.0 129.017899 89.0 131.0336 110.0 142.974304 148.0 143.033707 272.0 152.916702 149.0 158.977493 419.0 161.044693 541.0 174.954895 398.0 179.055298 266.0 180.911499 248.0 180.998199 166.0 196.976501 244.0 199.008606 202.0 202.987198 139.0 212.971695 203.0 214.9879 230.0 221.066101 654.0 230.925507 155.0 244.905106 195.0 248.936493 100.0 259.028412 95.0 270.923798 106.0 279.548492 85.0 286.916595 211.0 288.934692 627.0 289.042297 339.0 305.024414 262.0 357.104492 446.0 378.962585 301.0 384.142914 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333748 PEPMASS=719.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00828 Isorhamnetin-3,7-di-O-glucoside (delta mass: 79.9582 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333748 SCANS=12209 240.999802 32.0 241.003403 36.0 313.033997 38.0 313.039307 35.0 315.034088 77.0 315.03949 251.0 315.0448 460.0 315.05011 648.0 315.055389 558.0 315.060699 338.0 315.06601 136.0 315.071289 37.0 316.049408 50.0 316.054688 64.0 316.060089 49.0 357.054291 50.0 357.060699 70.0 357.067108 60.0 357.073486 36.0 476.064514 34.0 476.074402 111.0 476.084198 205.0 476.094086 289.0 476.103912 251.0 476.1138 153.0 476.123596 62.0 477.061005 33.0 477.070892 106.0 477.080688 355.0 477.090607 680.0 477.100494 999.0 477.110413 914.0 477.1203 568.0 477.130188 249.0 477.140015 69.0 478.089996 75.0 478.099915 122.0 478.109802 139.0 478.11969 98.0 478.129608 53.0 519.111328 42.0 519.122375 38.0 639.117615 63.0 639.132874 133.0 639.148315 209.0 639.163574 216.0 639.178894 142.0 639.194214 71.0 640.14563 33.0 640.160889 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333749 PEPMASS=1088.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 493.319 Da; putative annotation: N/A; putative formula: C31H43NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333749 SCANS=12210 78.958397 64.0 78.959 67.0 78.959702 41.0 152.987793 48.0 152.989594 118.0 152.991394 349.0 152.993195 671.0 152.994995 999.0 152.996796 945.0 152.998596 588.0 153.000397 257.0 153.002197 52.0 222.996597 59.0 222.999695 87.0 223.002899 81.0 223.005997 49.0 241.004105 115.0 241.007599 217.0 241.0112 314.0 241.014694 280.0 241.018295 170.0 241.021805 67.0 279.219513 72.0 279.223999 210.0 279.228394 357.0 279.232788 454.0 279.237213 344.0 279.241699 197.0 279.246094 61.0 315.034485 103.0 315.039795 242.0 315.045105 394.0 315.050415 441.0 315.055695 303.0 315.061005 158.0 315.066315 42.0 595.236877 56.0 595.250671 203.0 595.264526 506.0 595.27832 834.0 595.292114 971.0 595.305786 691.0 595.31958 377.0 595.333374 114.0 596.258301 47.0 596.272095 100.0 596.285889 156.0 596.299683 158.0 596.313477 101.0 596.327271 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333750 PEPMASS=821.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 658.4665 Da; putative annotation: N/A; putative formula: C47H63P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333750 SCANS=12211 59.012798 931.0 68.994797 76.0 71.012901 314.0 72.992203 79.0 73.028503 436.0 74.070503 56.0 76.372398 61.0 83.049698 56.0 85.028603 236.0 87.007896 333.0 87.044296 143.0 87.653198 64.0 89.023499 316.0 101.023399 308.0 103.0392 305.0 109.028503 76.0 112.984398 95.0 113.024101 68.0 115.039101 451.0 119.034103 123.0 127.039101 175.0 131.034195 617.0 139.974899 60.0 143.034103 880.0 145.049606 308.0 163.060394 641.0 205.071304 999.0 206.075897 90.0 219.214096 127.0 219.237396 95.0 225.186096 386.0 349.241913 186.0 350.244507 180.0 535.309875 329.0 536.316528 172.0 746.329712 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333751 PEPMASS=462.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 293.3788 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:12146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333751 SCANS=12212 56.8316 181.0 60.1563 184.0 68.799797 203.0 78.9589 999.0 94.014099 221.0 96.959999 393.0 122.323196 240.0 140.012299 290.0 149.335907 390.0 149.346298 302.0 158.115799 226.0 168.042999 519.0 168.990005 394.0 196.037704 352.0 385.103088 217.0 418.377808 983.0 444.358795 816.0 462.304199 444.0 462.367615 998.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333752 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 192.0633 Da; putative annotation: N/A; putative formula: C7H12O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:3936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333752 SCANS=12213 76.106903 11.0 79.952499 12.0 88.375 13.0 90.3209 11.0 123.043701 112.0 151.038696 999.0 180.948105 11.0 230.593704 13.0 236.703598 12.0 268.01001 11.0 313.092407 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333753 PEPMASS=391.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 194.0577 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333753 SCANS=12214 51.472698 31.0 59.012501 71.0 61.559101 31.0 62.004799 34.0 67.017601 46.0 68.996803 125.0 69.238899 272.0 71.012199 44.0 84.953201 35.0 95.012604 305.0 96.046799 32.0 96.7761 53.0 96.781601 80.0 101.022903 54.0 108.020103 374.0 109.027901 123.0 119.048401 40.0 121.027199 33.0 122.036301 50.0 123.007301 809.0 123.043602 173.0 126.721199 31.0 132.020203 60.0 137.022705 113.0 137.058899 34.0 138.030594 163.0 149.749802 35.0 150.030807 139.0 151.039001 72.0 153.054504 85.0 162.031006 67.0 165.056595 34.0 166.997498 354.0 177.054199 62.0 178.025497 241.0 182.020905 780.0 193.049805 605.0 196.036194 87.0 197.044601 999.0 227.941299 38.0 302.080292 37.0 317.102509 110.0 347.114594 64.0 390.658203 38.0 391.103912 129.0 391.196411 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333754 PEPMASS=525.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 196.0726 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333754 SCANS=12215 122.036499 19.0 149.022705 45.0 150.031799 260.0 151.035904 17.0 161.024399 14.0 164.044403 14.0 165.054993 299.0 180.042206 38.0 195.065796 28.0 227.034698 20.0 243.032806 13.0 268.036102 10.0 270.019287 19.0 271.022797 95.0 285.038788 60.0 297.044495 12.0 298.04541 12.0 299.019409 647.0 300.019806 33.0 311.053894 38.0 313.03421 175.0 314.042908 999.0 315.048096 53.0 327.053589 26.0 328.05719 40.0 329.011505 14.0 329.0672 547.0 330.07431 26.0 403.058502 10.0 433.082306 15.0 462.120789 11.0 477.128113 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333755 PEPMASS=374.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 164.0963 Da; putative annotation: N/A; putative formula: C9H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:9333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333755 SCANS=12216 98.028801 999.0 109.019302 90.0 130.086304 66.0 210.074905 919.0 286.151001 390.0 374.149994 335.0 374.163696 781.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333756 PEPMASS=274.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Chloromethyl)spiro[[1,3]dioxolane-2,3'-indolin]-2'-one (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333756 SCANS=12217 90.973 56.0 92.205299 59.0 94.087799 66.0 96.6632 66.0 122.775299 64.0 140.051498 73.0 170.010895 72.0 174.054092 670.0 197.309998 57.0 202.049896 926.0 238.0271 999.0 255.197495 70.0 274.004791 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333757 PEPMASS=300.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 90.0356 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:58:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333757 SCANS=12218 72.019302 18.0 80.051102 19.0 83.8964 22.0 95.214302 21.0 95.736504 20.0 98.108803 20.0 99.010002 85.0 100.706703 19.0 102.606201 19.0 107.003403 17.0 110.025398 20.0 120.628403 21.0 136.040207 29.0 140.035706 46.0 150.018906 36.0 164.034393 154.0 164.390701 20.0 166.048599 75.0 168.028702 22.0 179.776794 18.0 181.036407 26.0 208.060699 25.0 210.039703 999.0 252.051804 125.0 277.301086 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333758 PEPMASS=493.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 150.1039 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333758 SCANS=12219 57.0331 139.0 59.012501 999.0 61.986801 78.0 71.012604 345.0 72.991699 110.0 73.028099 323.0 75.090302 43.0 83.012398 128.0 85.028099 66.0 87.007004 49.0 87.085999 44.0 87.432198 42.0 88.986603 120.0 89.022903 290.0 95.628601 41.0 101.023003 547.0 102.132103 47.0 111.007401 44.0 113.022797 123.0 115.999496 42.0 119.033401 93.0 121.028099 129.0 123.0429 50.0 125.023102 92.0 128.034698 67.0 131.033905 43.0 131.184494 42.0 135.043594 164.0 143.033203 62.0 149.095901 400.0 153.090698 202.0 161.023193 111.0 161.044601 69.0 165.018005 299.0 167.070099 120.0 167.106598 900.0 179.033798 70.0 225.087906 47.0 240.079407 41.0 242.056702 69.0 243.161301 46.0 254.059006 78.0 282.052795 53.0 301.072998 96.0 301.107391 212.0 307.502014 48.0 313.071198 159.0 313.107788 385.0 408.818298 51.0 443.907898 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333759 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 126.0679 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333759 SCANS=12220 55.018101 17.0 57.0336 16.0 58.005299 20.0 59.013199 165.0 67.788803 11.0 71.013397 470.0 72.149696 12.0 72.9925 36.0 73.0289 89.0 81.025902 13.0 83.013397 38.0 83.458397 12.0 85.029198 140.0 87.008301 28.0 89.024101 476.0 89.300797 13.0 95.050102 28.0 96.9599 66.0 99.008698 62.0 101.024399 482.0 107.050102 31.0 109.144699 17.0 113.024399 277.0 119.034897 239.0 125.0242 46.0 125.060402 29.0 131.034698 25.0 143.035004 88.0 143.071198 81.0 147.031204 15.0 149.045502 27.0 157.050705 159.0 159.029907 74.0 161.045502 668.0 179.055801 165.0 224.6259 15.0 225.113297 38.0 238.108597 18.0 305.069397 223.0 305.12381 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333760 PEPMASS=154.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Creatinine (delta mass: 42.0131 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC07_Hilic_neg:scan:7453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333760 SCANS=12221 65.016403 884.0 65.9981 198.0 67.028999 399.0 68.0168 502.0 76.971298 107.0 82.033401 110.0 82.042297 110.0 83.028 999.0 84.010101 893.0 96.962303 360.0 111.034401 963.0 112.050499 516.0 124.054497 407.0 127.013496 412.0 136.016296 710.0 136.9263 214.0 136.938599 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333761 PEPMASS=629.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside C (delta mass: 176.0367 Da; putative annotation: N/A; putative formula: C4H8N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:4432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333761 SCANS=12222 71.014198 16.0 75.009102 16.0 79.957703 84.0 80.9655 20.0 85.0299 112.0 87.009201 17.0 95.014397 57.0 96.960602 79.0 99.0093 41.0 103.004204 13.0 113.025002 218.0 115.004204 12.0 117.019897 15.0 121.030197 16.0 129.020203 16.0 165.056793 34.0 166.0634 13.0 175.025803 43.0 178.064606 20.0 179.072495 322.0 193.088394 86.0 210.992996 13.0 254.983505 45.0 259.03009 167.0 273.045898 339.0 373.168091 25.0 453.125702 999.0 549.201782 326.0 619.732422 14.0 628.739929 18.0 629.15918 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333762 PEPMASS=473.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 294.2188 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333762 SCANS=12223 50.864799 28.0 52.587101 45.0 55.0173 60.0 57.033001 81.0 58.004501 39.0 59.009899 38.0 59.012501 548.0 71.012398 582.0 72.991501 90.0 73.028099 167.0 75.100601 27.0 79.2826 25.0 83.0121 94.0 85.027901 314.0 87.007202 72.0 87.043602 176.0 87.120697 25.0 89.022903 338.0 91.799103 189.0 95.012299 57.0 97.027901 56.0 99.007401 85.0 101.023003 495.0 113.022903 273.0 119.033401 119.0 125.023003 40.0 133.028 30.0 135.044098 217.0 161.023102 326.0 162.026505 35.0 163.0755 65.0 171.101196 40.0 175.050598 37.0 179.032303 64.0 197.043594 44.0 204.881805 29.0 212.2686 25.0 223.169693 769.0 225.492706 26.0 230.060196 43.0 235.169296 75.0 275.201904 88.0 293.211212 320.0 311.22229 956.0 311.258209 53.0 346.143097 29.0 353.231689 54.0 429.703308 31.0 455.263489 49.0 473.274689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333763 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 164.0471 Da; putative annotation: HYDROXYPHENYLLACTIC ACID; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333763 SCANS=12224 57.033199 18.0 58.004601 20.0 59.009602 16.0 59.012501 427.0 63.117699 15.0 70.586899 15.0 71.012497 186.0 72.9916 63.0 73.028198 30.0 75.007401 21.0 85.028297 50.0 87.007301 25.0 88.318604 16.0 89.023102 60.0 92.7136 15.0 93.032997 26.0 95.012703 24.0 97.028 24.0 99.007004 20.0 101.023003 72.0 103.002296 23.0 106.816299 15.0 107.049004 31.0 109.028198 30.0 111.007301 40.0 113.023003 39.0 119.033997 33.0 119.048698 303.0 121.028 21.0 123.043404 32.0 125.023201 22.0 134.0354 27.0 135.043503 138.0 135.080505 16.0 137.022995 22.0 137.059006 22.0 149.095993 20.0 151.039001 19.0 163.038696 365.0 163.583603 17.0 175.041504 16.0 181.049393 72.0 195.064697 15.0 237.076996 26.0 255.0858 23.0 270.222107 18.0 299.076691 46.0 299.113312 23.0 343.068115 56.0 343.10321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333764 PEPMASS=511.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-p-Coumaroylquinic acid (delta mass: 174.0525 Da; putative annotation: (-)-Quinic acid; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:4346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333764 SCANS=12225 50.223499 66.0 51.858898 64.0 54.026199 65.0 57.870201 57.0 59.393002 67.0 63.313099 57.0 65.246803 78.0 72.9291 58.0 73.5075 65.0 77.171097 63.0 78.343102 63.0 79.824402 57.0 87.600304 69.0 89.903198 62.0 91.9133 177.0 93.034203 139.0 94.047401 67.0 104.786797 74.0 117.805199 65.0 127.715302 69.0 128.270996 65.0 134.4646 70.0 137.419403 64.0 163.039993 128.0 164.468399 79.0 173.045502 217.0 185.818893 82.0 191.056 999.0 269.992615 86.0 307.302612 76.0 330.073914 84.0 337.092987 244.0 459.927704 80.0 461.356598 77.0 470.798187 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333765 PEPMASS=393.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.1313 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A10_Peach_Peach1:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333765 SCANS=12226 57.033901 62.0 59.013199 339.0 61.987598 109.0 69.333801 44.0 71.013199 616.0 71.712402 50.0 73.029297 239.0 85.028999 216.0 89.0243 118.0 97.065804 92.0 99.008499 75.0 101.024399 528.0 113.024803 347.0 115.076401 52.0 133.290695 51.0 145.590607 59.0 159.030197 66.0 161.046402 999.0 163.3508 54.0 195.065796 61.0 203.715897 63.0 277.129913 94.0 304.346893 61.0 347.1716 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333766 PEPMASS=761.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.1249 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090006:Yeast_dd_neg_5_lipid_2D_RP_HILIC:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333766 SCANS=12227 59.013599 118.0 85.029099 37.0 99.0812 11.0 167.107605 40.0 185.118195 440.0 203.128799 999.0 203.146805 18.0 212.6716 38.0 245.139694 73.0 353.23291 34.0 371.244995 41.0 389.252899 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333767 PEPMASS=403.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1162 Da; putative annotation: Massbank:PR309064 Pyroglutamyl-Isoleucine; putative formula: C11H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333767 SCANS=12228 55.6353 22.0 57.005901 21.0 57.033199 20.0 58.790298 20.0 59.0098 35.0 59.012501 479.0 61.168201 22.0 61.987 210.0 62.292 18.0 63.657799 21.0 71.012497 151.0 72.991501 50.0 75.007103 22.0 75.147301 25.0 75.163498 23.0 77.783997 24.0 82.028503 121.0 82.8218 23.0 84.129501 27.0 85.028397 36.0 88.986801 58.0 89.023003 469.0 101.023102 159.0 109.1157 23.0 112.038498 26.0 113.023201 88.0 116.669998 22.0 119.033501 76.0 121.770699 25.0 126.090797 24.0 130.086105 375.0 137.022995 53.0 141.102097 97.0 154.427307 29.0 155.033798 42.0 162.804504 27.0 177.018204 87.0 178.021896 72.0 182.045898 34.0 197.128693 814.0 197.146805 46.0 241.119003 999.0 253.072296 55.0 269.483612 25.0 279.110992 23.0 313.07959 32.0 313.139587 110.0 374.319885 22.0 403.160889 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333768 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 208.11 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333768 SCANS=12229 59.013199 952.0 71.013397 251.0 72.992798 24.0 73.028999 79.0 75.0084 60.0 83.013702 17.0 85.029297 79.0 89.024498 17.0 95.014 15.0 96.960197 23.0 99.008598 42.0 101.024498 169.0 113.024597 138.0 124.053001 11.0 143.035599 32.0 159.030106 75.0 161.0457 999.0 165.091797 91.0 193.052002 13.0 327.145996 97.0 387.177795 313.0 387.311401 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333769 PEPMASS=351.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0652 Da; putative annotation: N/A; putative formula: C3H8N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_90_Top10_posneg:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333769 SCANS=12230 59.0135 169.0 71.012901 175.0 71.0131 388.0 71.013397 619.0 71.013702 660.0 71.014 436.0 71.014297 216.0 72.992302 258.0 72.992599 452.0 72.992897 602.0 72.993103 483.0 72.993401 284.0 85.028801 367.0 85.029198 608.0 85.029602 713.0 85.0299 508.0 85.030296 277.0 86.032501 181.0 86.032898 217.0 87.008797 216.0 87.009102 180.0 95.013901 176.0 103.003998 178.0 113.022903 215.0 113.023499 532.0 113.024002 874.0 113.024597 999.0 113.0252 700.0 113.025703 375.0 114.026604 171.0 114.027199 301.0 114.027802 401.0 114.028297 323.0 114.0289 191.0 174.056 176.0 175.057495 220.0 175.058594 368.0 175.059692 434.0 175.060806 311.0 175.061905 171.0 193.033096 314.0 193.034302 536.0 193.035599 676.0 193.036896 510.0 193.038193 293.0 194.036606 218.0 194.037903 367.0 194.0392 443.0 194.040405 327.0 194.041702 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333770 PEPMASS=282.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 101.9273 Da; putative annotation: N/A; putative formula: C2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333770 SCANS=12231 59.013699 226.0 60.657398 42.0 71.013802 358.0 72.4897 34.0 73.029404 115.0 74.423698 47.0 77.756897 40.0 85.029198 123.0 89.0242 141.0 89.115799 35.0 97.029404 69.0 101.0243 616.0 102.433701 36.0 113.024399 78.0 115.040001 66.0 154.990601 448.0 161.046295 57.0 163.060898 999.0 191.499893 46.0 215.011902 481.0 218.983398 114.0 236.994003 358.0 283.120789 57.0 283.264587 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333771 PEPMASS=733.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of uridine (delta mass: 490.3666 Da; putative annotation: N/A; putative formula: C31H54S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:2578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333771 SCANS=12232 61.987099 122.0 97.005997 13.0 110.023499 65.0 111.0187 247.0 152.034103 26.0 153.029404 17.0 200.055603 101.0 243.061905 999.0 255.232605 22.0 443.349304 13.0 555.379517 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333772 PEPMASS=543.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 394.2009 Da; putative annotation: N/A; putative formula: C14H32N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333772 SCANS=12233 55.833099 25.0 56.452599 28.0 56.778599 27.0 59.012402 103.0 63.012901 28.0 67.695 131.0 71.012703 243.0 73.028503 47.0 88.915001 25.0 89.023399 259.0 99.007698 31.0 101.0233 182.0 112.984497 35.0 113.0233 104.0 131.034195 127.0 138.663803 30.0 149.044601 215.0 161.0448 142.0 191.055405 32.0 235.098999 28.0 237.076797 85.0 251.093002 47.0 279.088715 27.0 300.26239 24.0 358.480804 24.0 365.19751 183.0 430.058197 27.0 459.763702 29.0 497.240295 999.0 543.251099 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333773 PEPMASS=1155.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381165-01!5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 578.1583 Da; putative annotation: N/A; putative formula: C26H32N2O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_RE4_01_3174:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333773 SCANS=12234 134.040207 13.0 160.0121 15.0 163.037994 15.0 185.014496 11.0 203.038406 16.0 221.045593 18.0 233.047302 10.0 235.077698 11.0 236.082993 10.0 276.926086 11.0 281.082611 116.0 291.062805 17.0 295.077606 14.0 307.061188 14.0 309.071594 32.0 335.061798 14.0 337.071686 389.0 349.069397 47.0 361.098999 14.0 367.08139 218.0 368.086395 28.0 397.07959 33.0 397.118103 24.0 457.113708 231.0 458.113708 24.0 487.127289 63.0 577.154785 999.0 578.162903 175.0 578.229675 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333774 PEPMASS=235.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333774 SCANS=12235 55.017601 78.0 57.033199 102.0 59.012501 887.0 68.996803 66.0 69.033302 94.0 70.171097 133.0 71.008904 71.0 71.012497 852.0 72.991798 446.0 73.028198 267.0 75.0075 439.0 76.969002 69.0 78.957802 636.0 79.951599 67.0 79.956001 853.0 80.956299 41.0 80.963898 999.0 83.012398 163.0 83.049004 60.0 85.028198 813.0 87.0075 244.0 89.023102 63.0 90.2127 38.0 93.033203 46.0 95.012604 95.0 97.028099 82.0 99.007599 304.0 101.023003 580.0 103.002197 42.0 107.048698 37.0 109.028099 72.0 109.039597 38.0 111.007301 39.0 111.044098 45.0 113.023201 427.0 120.958504 141.0 121.265297 47.0 129.017807 88.0 141.017807 54.0 147.011093 69.0 153.017502 82.0 163.445908 44.0 191.001007 98.0 191.019897 108.0 216.904495 87.0 217.034897 87.0 234.912399 279.0 234.989899 325.0 235.045502 854.0 235.082108 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333775 PEPMASS=537.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 376.3185 Da; putative annotation: N/A; putative formula: C18H36N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:12750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333775 SCANS=12236 55.457199 99.0 55.821499 90.0 57.356602 98.0 58.801498 98.0 59.013 445.0 61.9874 122.0 63.243698 96.0 65.127602 101.0 71.0131 644.0 73.028801 344.0 81.375504 142.0 85.0289 316.0 85.576897 121.0 89.024002 504.0 97.029503 130.0 99.008499 150.0 101.024101 999.0 112.985497 396.0 113.024399 772.0 119.035103 179.0 123.237198 110.0 129.344803 125.0 131.343597 127.0 132.842499 109.0 143.0345 223.0 161.045593 479.0 169.013794 167.0 173.063904 122.0 278.703186 126.0 296.498199 132.0 296.727509 149.0 386.903687 155.0 487.736115 156.0 491.35849 574.0 492.361908 271.0 512.389282 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333776 PEPMASS=551.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 378.2014 Da; putative annotation: N/A; putative formula: C17H26N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:11547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333776 SCANS=12237 50.027199 38.0 57.054798 43.0 57.774899 43.0 58.234699 44.0 65.069801 61.0 67.5783 41.0 68.898399 51.0 71.013397 60.0 73.028999 73.0 75.5103 46.0 76.5914 48.0 78.958504 53.0 79.233398 47.0 84.800102 46.0 91.9142 92.0 93.034302 196.0 99.008499 71.0 111.045097 450.0 112.985603 999.0 113.052002 52.0 125.0242 51.0 136.076797 52.0 137.024094 115.0 155.034805 111.0 169.014297 135.0 171.1026 80.0 173.045395 546.0 193.084305 82.0 216.816895 53.0 233.115707 54.0 245.240799 48.0 293.118713 54.0 296.043701 55.0 300.999298 92.0 303.905212 59.0 327.216614 78.0 339.931213 57.0 357.79071 53.0 456.514313 59.0 459.415497 58.0 494.225098 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333777 PEPMASS=187.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 43.0545 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333777 SCANS=12238 59.0131 23.0 59.013302 33.0 59.0135 32.0 65.997704 22.0 65.997902 42.0 65.998199 60.0 65.998497 54.0 65.998703 34.0 71.049202 24.0 71.0495 62.0 71.049797 103.0 71.050102 119.0 71.0504 84.0 71.050697 45.0 79.956703 20.0 79.957001 33.0 79.957397 39.0 79.957703 27.0 83.050102 27.0 83.050499 26.0 102.034302 22.0 102.034698 33.0 102.035202 31.0 107.049301 48.0 107.049797 83.0 107.050301 104.0 107.050903 78.0 107.051399 43.0 125.095596 48.0 125.096298 98.0 125.097 150.0 125.097603 145.0 125.098297 92.0 125.0989 42.0 144.041 23.0 144.041794 29.0 144.042694 85.0 144.043503 296.0 144.044296 624.0 144.045105 975.0 144.045898 999.0 144.046799 653.0 144.047607 323.0 144.048401 90.0 144.049194 24.0 187.095505 35.0 187.096695 59.0 187.0979 66.0 187.099106 45.0 187.100296 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333778 PEPMASS=525.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 362.1938 Da; putative annotation: N/A; putative formula: C17H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333778 SCANS=12239 50.166698 29.0 57.033699 33.0 57.520401 30.0 59.013 306.0 65.021599 31.0 68.372803 32.0 71.0131 95.0 73.028801 123.0 74.2453 31.0 83.049698 44.0 85.028999 60.0 87.595497 35.0 89.024002 277.0 89.4729 31.0 91.913696 109.0 96.4235 33.0 99.513901 33.0 101.024101 482.0 102.027496 36.0 103.039803 191.0 104.785202 36.0 115.040001 65.0 119.034897 75.0 125.024696 43.0 141.841202 43.0 143.034805 70.0 145.050797 105.0 163.061096 742.0 164.064697 71.0 169.013901 84.0 193.520004 39.0 205.071594 158.0 211.133896 999.0 212.137299 158.0 237.204498 40.0 253.093307 141.0 376.154999 53.0 408.352112 36.0 410.071899 41.0 466.508789 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333779 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 60.0222 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333779 SCANS=12240 57.036098 59.0 58.005001 25.0 58.5285 25.0 59.011101 89.0 62.963902 30.0 78.723801 30.0 78.958397 999.0 79.094597 25.0 96.968803 148.0 98.32 25.0 99.015198 25.0 114.998497 25.0 120.966698 25.0 129.021301 25.0 131.033997 25.0 133.016998 25.0 138.980698 59.0 147.028397 25.0 155.043396 25.0 171.003296 30.0 185.977493 25.0 196.914398 25.0 212.929306 25.0 219.074005 25.0 223.010406 25.0 241.009903 349.0 282.037415 25.0 300.053009 59.0 301.029999 484.0 319.042908 30.0 319.236206 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333780 PEPMASS=229.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 44.0949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:15:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333780 SCANS=12241 73.029701 14.0 112.986801 26.0 115.088898 523.0 116.072998 30.0 125.0728 67.0 129.104294 55.0 144.045593 15.0 157.076004 24.0 158.060196 16.0 168.138199 48.0 182.988098 15.0 185.070602 999.0 186.074097 52.0 211.144608 204.0 229.061798 21.0 229.098099 152.0 229.155899 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333781 PEPMASS=467.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 288.0848 Da; putative annotation: N/A; putative formula: C15H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_4_T10_NEG:scan:4244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333781 SCANS=12242 59.012402 204.0 59.012798 470.0 59.013302 632.0 59.013699 520.0 59.014099 221.0 71.012199 376.0 71.012802 705.0 71.013397 999.0 71.013901 859.0 71.014503 505.0 71.015099 179.0 72.991898 144.0 72.9925 167.0 76.625801 155.0 76.626503 150.0 85.028397 143.0 85.029099 215.0 85.0299 231.0 85.030602 180.0 89.023102 142.0 89.023804 238.0 89.024597 265.0 89.025398 203.0 101.022598 174.0 101.023598 319.0 101.024597 585.0 101.025497 342.0 101.026497 209.0 106.157204 150.0 113.022797 149.0 113.023903 257.0 113.025002 302.0 113.026199 252.0 113.027298 149.0 161.043701 161.0 161.045593 217.0 161.047607 201.0 176.491302 170.0 176.4935 174.0 179.762695 150.0 202.767395 154.0 202.770096 160.0 219.186798 157.0 221.063797 220.0 221.066895 289.0 221.070007 270.0 221.073105 173.0 413.675293 157.0 413.683289 174.0 413.691315 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333782 PEPMASS=497.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 304.241 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ169_neg_1:scan:3598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333782 SCANS=12243 57.0336 186.0 59.012798 673.0 71.012901 322.0 72.992104 436.0 73.028801 154.0 78.918098 319.0 80.915604 219.0 80.963997 157.0 85.028702 295.0 87.007797 217.0 89.023697 246.0 96.958801 324.0 101.023499 141.0 103.002899 222.0 107.924103 122.0 113.023499 332.0 126.9039 199.0 155.182602 148.0 171.9832 792.0 193.035294 241.0 197.035599 159.0 218.738998 999.0 247.934204 146.0 281.918488 124.0 303.14389 211.0 417.216187 143.0 461.2229 138.0 497.173309 577.0 497.286102 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333783 PEPMASS=303.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 129.9576 Da; putative annotation: N/A; putative formula: C2H-1N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333783 SCANS=12244 52.786598 45.0 71.013298 53.0 73.028999 143.0 82.200996 49.0 85.028999 94.0 85.085197 52.0 87.008499 316.0 93.034401 218.0 99.008698 75.0 103.040001 67.0 111.045097 143.0 115.0037 97.0 129.019394 74.0 133.014206 233.0 137.024307 587.0 140.520599 53.0 151.039307 63.0 155.034805 148.0 164.986298 58.0 173.045303 544.0 191.055801 61.0 196.976593 117.0 202.723297 51.0 225.559296 51.0 238.987305 389.0 256.997986 999.0 258.001709 65.0 272.59259 56.0 303.003387 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333784 PEPMASS=298.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 137.0851 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333784 SCANS=12245 50.482601 29.0 57.902 23.0 59.0131 73.0 60.688999 25.0 63.0774 22.0 71.013298 140.0 73.0289 108.0 76.936699 34.0 83.013397 34.0 85.029198 85.0 96.975899 35.0 99.008202 32.0 101.0243 141.0 113.024399 58.0 137.006805 28.0 161.045502 999.0 181.051804 638.0 205.035904 45.0 281.918793 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333785 PEPMASS=691.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 346.1627 Da; putative annotation: N/A; putative formula: C16H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333785 SCANS=12246 59.013199 40.0 71.013397 141.0 73.029297 24.0 85.029198 42.0 89.0242 74.0 99.008797 20.0 101.024399 113.0 113.024597 76.0 119.035004 51.0 159.029907 12.0 161.045593 85.0 165.091797 11.0 179.056107 21.0 301.165802 68.0 345.155609 999.0 403.124695 13.0 691.213013 12.0 691.321472 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333786 PEPMASS=577.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 236.0899 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333786 SCANS=12247 55.0177 108.0 57.0331 22.0 58.0047 34.0 59.009899 24.0 59.012501 204.0 68.996902 93.0 69.033203 45.0 71.012497 700.0 72.991898 40.0 73.0243 29.0 73.028198 418.0 79.017601 30.0 81.033203 47.0 83.007797 24.0 83.012604 370.0 85.028198 130.0 85.999702 112.0 87.007599 79.0 89.023201 40.0 95.012802 71.0 97.028198 327.0 99.0075 329.0 101.023201 817.0 101.030098 29.0 109.028397 57.0 113.023201 252.0 113.9944 35.0 114.031197 54.0 115.038902 271.0 119.033798 71.0 125.023399 192.0 137.023499 39.0 143.033905 227.0 161.044601 999.0 169.049698 23.0 175.060699 69.0 193.071198 61.0 235.081894 358.0 277.092712 59.0 291.108612 241.0 295.105988 22.0 333.119385 27.0 337.118408 23.0 369.140106 417.0 369.185791 27.0 411.151215 73.0 453.160706 229.0 471.174011 65.0 531.193298 208.0 577.199585 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333787 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 23.0156 Da; putative annotation: N/A; putative formula: C2HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep2:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333787 SCANS=12248 58.029301 232.0 59.013401 999.0 63.419701 109.0 67.935204 111.0 71.013298 373.0 72.9925 334.0 73.0289 187.0 73.692101 111.0 80.9645 283.0 82.029099 173.0 84.044601 202.0 84.856697 111.0 85.028801 243.0 86.938004 285.0 88.039597 420.0 89.023598 214.0 96.044701 172.0 98.060097 142.0 99.924698 126.0 100.039398 480.0 101.932999 148.0 103.897903 118.0 108.0448 108.0 112.039597 596.0 112.984596 121.0 114.055 198.0 119.034203 492.0 124.039597 140.0 126.055298 401.0 127.0392 129.0 136.039398 145.0 138.055206 109.0 140.034103 176.0 140.525894 114.0 144.065506 166.0 154.0495 135.0 156.065903 227.0 156.922501 183.0 158.082306 126.0 162.196793 111.0 176.070999 132.0 176.091904 324.0 178.269699 319.0 178.279602 353.0 185.883606 294.0 204.040298 134.0 204.075607 132.0 204.086594 271.0 204.1017 209.0 218.101898 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333788 PEPMASS=423.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 244.2565 Da; putative annotation: N/A; putative formula: C19H32O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F10_661:scan:2340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333788 SCANS=12249 50.8298 93.0 55.592999 103.0 58.9543 95.0 59.0131 559.0 62.058899 100.0 68.865196 106.0 71.0131 340.0 73.028702 224.0 74.261597 119.0 76.770897 114.0 77.482498 105.0 80.4039 92.0 85.029099 182.0 88.768204 108.0 89.024101 247.0 101.024399 526.0 113.024399 192.0 161.045502 224.0 217.691605 139.0 244.442596 135.0 252.352798 136.0 268.205688 151.0 328.68161 129.0 361.779114 150.0 403.307495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333789 PEPMASS=655.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulfisomidin (delta mass: 378.0088 Da; putative annotation: N/A; putative formula: C24H11O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:QC_mix_NEG:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333789 SCANS=12250 69.267403 11.0 106.039902 23.0 121.063698 11.0 122.071503 15.0 213.113998 38.0 236.049698 10.0 277.076508 999.0 303.143494 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333790 PEPMASS=540.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine diphosphate (delta mass: 114.0284 Da; putative annotation: N/A; putative formula: CH2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333790 SCANS=12251 78.957497 999.0 78.968803 23.0 90.004204 11.0 96.967796 178.0 113.912598 10.0 134.045395 334.0 138.978806 12.0 146.983398 12.0 158.923492 526.0 174.9785 96.0 176.935196 17.0 192.989395 44.0 210.999298 59.0 223.151306 11.0 254.945404 21.0 257.981995 18.0 272.9552 511.0 315.988586 68.0 328.043091 299.0 346.054199 163.0 370.008911 16.0 408.008514 215.0 426.018707 165.0 428.011414 30.0 540.049622 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333791 PEPMASS=789.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 214.1334 Da; putative annotation: N/A; putative formula: C11H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3145:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333791 SCANS=12252 85.026299 61.0 185.116806 128.0 203.127502 999.0 245.133896 114.0 320.014191 40.0 371.249695 44.0 387.377594 42.0 388.656708 27.0 388.906891 37.0 389.001495 25.0 389.258087 41.0 575.383728 206.0 576.384094 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333792 PEPMASS=509.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 266.0514 Da; putative annotation: N/A; putative formula: C15H10N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333792 SCANS=12253 140.035202 32.0 153.030502 779.0 183.041107 97.0 243.061996 999.0 419.083801 27.0 509.113586 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333793 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 156.0187 Da; putative annotation: N/A; putative formula: C6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333793 SCANS=12254 54.7826 56.0 56.994598 46.0 58.005299 73.0 59.013199 403.0 62.552898 58.0 64.177597 58.0 65.399002 54.0 66.557198 53.0 69.489899 55.0 69.708702 64.0 69.714203 53.0 71.013397 402.0 72.992599 104.0 77.780602 52.0 79.519501 51.0 89.024101 378.0 101.0243 799.0 113.025101 64.0 119.035004 999.0 123.4319 66.0 126.818703 59.0 136.432007 61.0 209.066498 588.0 210.980194 68.0 245.043304 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333794 PEPMASS=851.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 672.3357 Da; putative annotation: N/A; putative formula: C33H52O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333794 SCANS=12255 59.012901 515.0 69.967499 122.0 71.012802 271.0 71.859802 151.0 73.028397 257.0 86.031898 127.0 89.0233 333.0 97.028 171.0 99.028099 128.0 101.023399 999.0 106.096298 142.0 106.3591 157.0 113.0233 322.0 119.033699 204.0 131.033798 145.0 139.560501 137.0 143.033905 252.0 150.319 129.0 161.044693 270.0 163.060104 185.0 177.877594 137.0 231.573303 127.0 275.598114 145.0 303.488312 262.0 303.510986 504.0 541.628296 152.0 604.440186 142.0 805.379822 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333795 PEPMASS=325.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 143.0952 Da; putative annotation: N/A; putative formula: C7H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333795 SCANS=12256 59.0135 104.0 63.833801 18.0 74.536102 20.0 80.965103 19.0 90.985703 24.0 97.632797 18.0 111.431396 18.0 122.061203 123.0 123.711197 21.0 138.092407 249.0 178.595596 19.0 178.966003 29.0 182.068802 17.0 182.082108 999.0 190.124496 23.0 229.622604 24.0 235.146805 23.0 246.150696 78.0 249.146301 24.0 263.176392 460.0 263.202789 33.0 280.982788 24.0 307.16629 979.0 325.129791 39.0 325.170197 92.0 325.207703 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333796 PEPMASS=957.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Soyasaponin II (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333796 SCANS=12257 71.012299 831.0 72.409897 36.0 72.991501 132.0 73.027901 224.0 75.007202 520.0 83.012299 43.0 85.027901 999.0 85.999702 52.0 87.007202 394.0 87.0438 78.0 89.022903 302.0 95.012199 187.0 99.007301 514.0 101.022797 252.0 103.038399 97.0 112.015198 56.0 113.022903 723.0 115.038597 323.0 125.301201 39.0 131.0336 462.0 139.002808 48.0 143.033707 360.0 145.048798 87.0 157.013 77.0 163.059906 84.0 205.071701 210.0 241.5289 44.0 262.911285 45.0 497.260406 41.0 530.642273 50.0 911.499817 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333797 PEPMASS=407.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 246.1633 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333797 SCANS=12258 57.034 25.0 59.013302 134.0 71.013397 257.0 71.049896 11.0 73.028999 84.0 83.013603 23.0 85.029297 92.0 89.0242 166.0 95.014 20.0 97.029701 13.0 99.008904 32.0 101.024399 224.0 101.030602 16.0 113.024498 161.0 113.031601 11.0 119.035301 45.0 125.025002 11.0 137.0979 16.0 138.069595 23.0 143.035599 22.0 153.0923 332.0 153.103897 20.0 159.030396 29.0 161.045898 210.0 179.056305 11.0 207.140305 32.0 225.149994 999.0 387.202087 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333798 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 308.1465 Da; putative annotation: N/A; putative formula: C18H20N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333798 SCANS=12259 59.013199 95.0 69.033997 23.0 71.013298 73.0 72.9925 11.0 73.0289 15.0 83.013496 12.0 85.029198 73.0 89.024101 62.0 93.034401 19.0 95.013702 65.0 97.029404 14.0 99.0084 13.0 101.024597 34.0 108.021698 699.0 109.029503 104.0 111.008797 13.0 113.0242 11.0 117.034599 169.0 119.050102 198.0 121.029602 11.0 123.008698 48.0 131.034897 17.0 145.029495 452.0 149.045395 18.0 151.003403 21.0 152.011505 739.0 153.019394 283.0 163.039993 100.0 269.103302 38.0 297.061005 36.0 307.081909 12.0 315.072113 34.0 401.145813 176.0 461.108887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333799 PEPMASS=427.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 83.9982 Da; putative annotation: N/A; putative formula: CHN4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:6999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333799 SCANS=12260 121.028702 20.0 122.040298 19.0 125.872002 10.0 130.0849 12.0 135.047806 16.0 136.051102 58.0 149.0233 65.0 150.033295 157.0 151.036804 36.0 164.044006 23.0 165.055893 103.0 180.0401 14.0 181.044998 17.0 195.067703 160.0 253.087204 14.0 282.094086 11.0 283.099213 80.0 284.097412 19.0 284.1091 30.0 299.084412 31.0 311.093903 92.0 325.103088 45.0 343.118011 999.0 355.078308 32.0 367.105591 17.0 381.200897 22.0 389.871887 18.0 391.142609 240.0 391.194 31.0 397.214813 41.0 427.153107 47.0 427.190094 28.0 427.224915 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333800 PEPMASS=707.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 366.1166 Da; putative annotation: N/A; putative formula: C17H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:14052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333800 SCANS=12261 59.014198 624.0 71.014297 339.0 78.996498 252.0 80.333298 288.0 89.024803 603.0 101.025398 518.0 106.206802 299.0 110.074203 273.0 113.024002 404.0 383.119598 636.0 647.201477 999.0 665.212708 452.0 707.227295 803.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333801 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 222.0755 Da; putative annotation: N/A; putative formula: C9H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333801 SCANS=12262 53.174599 144.0 56.8041 145.0 59.0126 683.0 71.012604 871.0 73.028397 310.0 81.079002 128.0 83.842697 144.0 85.028397 233.0 89.0233 972.0 96.159897 220.0 96.165802 136.0 97.745102 130.0 101.023201 999.0 113.0233 925.0 119.033798 479.0 124.638802 147.0 131.034195 221.0 134.098297 153.0 143.033798 178.0 158.146698 149.0 161.044693 819.0 165.548904 190.0 168.139694 151.0 179.055405 274.0 193.071396 777.0 206.117493 149.0 215.730301 141.0 220.972198 218.0 220.987305 800.0 221.003098 280.0 221.014206 396.0 221.024399 396.0 221.066406 204.0 370.65741 169.0 517.178284 203.0 544.080383 204.0 679.230591 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333802 PEPMASS=429.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:4098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333802 SCANS=12263 55.018101 40.0 57.033798 23.0 58.005299 30.0 59.0103 18.0 59.013199 326.0 69.034103 13.0 71.013298 452.0 72.992599 54.0 73.028999 101.0 83.013397 76.0 85.029198 202.0 87.008102 19.0 89.0242 113.0 95.013702 33.0 97.029297 32.0 99.008904 58.0 101.024399 347.0 111.008301 17.0 113.024399 117.0 119.035103 46.0 125.024399 11.0 143.034805 18.0 159.029297 16.0 161.045197 102.0 179.056396 15.0 207.087402 135.0 267.104492 11.0 369.140106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333803 PEPMASS=277.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 128.0064 Da; putative annotation: N/A; putative formula: C4H6N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333803 SCANS=12264 59.012501 117.0 71.012497 202.0 78.984299 52.0 80.963997 89.0 85.027702 15.0 87.007599 32.0 88.038902 16.0 89.023201 949.0 90.026604 28.0 91.027298 10.0 101.023697 78.0 104.985497 11.0 113.023201 98.0 119.033897 74.0 121.028099 28.0 128.033707 14.0 130.982803 15.0 131.034195 285.0 132.980103 178.0 143.045395 10.0 145.0159 11.0 149.0448 999.0 150.047302 30.0 151.049301 37.0 158.979202 11.0 160.974197 218.0 162.980896 15.0 173.011902 16.0 197.048004 30.0 231.038193 29.0 232.094299 16.0 239.079102 31.0 277.006012 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333804 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of pyridoxine CollisionEnergy:102040 (delta mass: 35.9997 Da; putative annotation: N/A; putative formula: C3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333804 SCANS=12265 108.046501 291.0 121.0541 56.0 122.063599 732.0 138.053604 988.0 150.056 999.0 162.0513 389.0 166.048203 99.0 166.058899 197.0 168.066193 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333805 PEPMASS=1101.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 922.3894 Da; putative annotation: N/A; putative formula: C38H66O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333805 SCANS=12266 50.923 127.0 53.727001 123.0 53.868 135.0 57.033501 113.0 57.688801 141.0 58.904598 112.0 59.012901 999.0 60.065498 120.0 60.7383 121.0 71.013 452.0 73.028603 152.0 76.989601 129.0 80.210197 140.0 85.0289 306.0 89.024101 383.0 97.029404 156.0 101.024399 245.0 107.466499 152.0 113.024399 465.0 119.0345 211.0 125.0243 153.0 159.1371 181.0 179.055496 231.0 191.315399 160.0 192.964096 151.0 221.067093 294.0 277.981293 185.0 720.771118 172.0 967.732605 186.0 1101.430664 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333806 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 138.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S036:scan:10747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333806 SCANS=12267 101.028999 16.0 103.004204 25.0 109.032898 17.0 109.066101 25.0 113.023903 111.0 116.057701 78.0 117.036003 61.0 127.052399 46.0 131.031403 96.0 134.021606 19.0 145.064606 154.0 150.051102 40.0 153.071304 84.0 153.087997 20.0 157.085205 20.0 160.042206 36.0 175.029404 32.0 185.082901 56.0 193.036697 999.0 194.041306 75.0 223.108398 48.0 241.126602 113.0 251.063904 51.0 263.102814 196.0 264.11319 39.0 298.141205 173.0 325.096405 73.0 327.009613 58.0 327.093994 88.0 328.110413 15.0 328.149414 363.0 328.164612 65.0 329.08609 110.0 329.119507 44.0 329.141296 73.0 329.179688 59.0 330.088989 44.0 330.169891 73.0 331.000885 15.0 331.025299 59.0 331.083313 103.0 331.100708 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333807 PEPMASS=471.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 278.2221 Da; putative annotation: N/A; putative formula: C14H26N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G12_GG12_01_8348:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333807 SCANS=12268 95.2145 32.0 133.031296 82.0 160.016602 59.0 175.042694 999.0 193.0522 172.0 216.979401 68.0 295.221313 72.0 308.387299 57.0 334.027008 70.0 337.007507 43.0 366.979492 37.0 439.241302 26.0 453.279297 82.0 471.278412 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333808 PEPMASS=527.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 268.1372 Da; putative annotation: N/A; putative formula: C12H22N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_13a_NEG:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333808 SCANS=12269 58.572899 26.0 78.958 11.0 79.9562 27.0 80.964203 21.0 96.953598 20.0 96.959 999.0 96.973801 10.0 101.023499 13.0 122.974602 16.0 138.970001 10.0 150.970001 15.0 152.985397 74.0 180.980606 31.0 210.991302 63.0 219.110703 23.0 227.1082 16.0 241.002197 577.0 285.150085 11.0 419.125092 24.0 527.15918 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333809 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333809 SCANS=12270 57.033501 23.0 59.012798 52.0 69.033401 18.0 71.012703 125.0 72.991997 27.0 75.007698 317.0 85.028397 49.0 87.007698 71.0 89.023399 20.0 97.028397 33.0 99.007599 234.0 101.0597 489.0 111.007599 25.0 115.075203 65.0 129.018204 391.0 131.033905 28.0 141.018402 56.0 159.0289 73.0 177.039505 322.0 195.049896 19.0 216.807098 18.0 216.817596 10.0 232.874207 12.0 234.9729 11.0 243.0867 43.0 243.123199 25.0 261.098206 12.0 279.108185 999.0 279.233002 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333810 PEPMASS=398.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 205.1149 Da; putative annotation: N/A; putative formula: C9H21NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333810 SCANS=12271 55.017502 24.0 57.033199 152.0 58.036598 35.0 59.012501 630.0 59.0154 34.0 60.0158 94.0 71.012398 538.0 72.015701 94.0 72.9916 401.0 73.028 126.0 73.995003 59.0 75.007301 118.0 83.012497 48.0 85.028 999.0 85.033203 37.0 86.031303 279.0 87.007103 127.0 89.022903 292.0 90.026497 41.0 95.012199 228.0 96.0159 77.0 99.007202 193.0 100.010498 43.0 101.023003 93.0 102.026299 30.0 103.002197 121.0 104.005501 40.0 105.003197 22.0 113.022903 998.0 114.026199 387.0 114.033401 26.0 115.002098 132.0 116.0056 42.0 117.017899 69.0 129.018295 68.0 131.033401 39.0 133.012695 115.0 133.064606 132.0 134.0168 42.0 134.067703 102.0 157.012894 45.0 175.024399 100.0 176.027496 81.0 193.0345 268.0 194.037796 116.0 194.116592 23.0 221.116898 24.0 222.119507 29.0 398.108398 22.0 398.151703 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333811 PEPMASS=399.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 224.1777 Da; putative annotation: N/A; putative formula: C14H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:7493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333811 SCANS=12272 54.922699 24.0 57.0331 55.0 59.012501 360.0 63.856201 24.0 68.453201 25.0 68.997002 30.0 71.012398 230.0 72.9916 35.0 73.028 131.0 75.007301 93.0 85.023201 21.0 85.027901 524.0 87.007301 91.0 89.022797 70.0 91.393997 27.0 95.012199 135.0 99.007301 148.0 102.556396 26.0 109.935402 26.0 113.022903 373.0 115.002701 37.0 117.018097 64.0 123.786003 24.0 175.023499 33.0 218.226501 31.0 223.169907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333812 PEPMASS=375.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 206.0577 Da; putative annotation: N/A; putative formula: C11H10O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333812 SCANS=12273 55.410198 23.0 59.012501 54.0 68.996902 60.0 69.033096 67.0 69.841103 88.0 71.012398 26.0 81.033302 67.0 83.049103 30.0 88.547302 25.0 95.048698 27.0 101.022903 73.0 108.019699 27.0 109.027901 37.0 109.999603 32.0 121.028 77.0 123.0439 147.0 123.051003 27.0 127.038399 29.0 134.035797 27.0 149.022797 49.0 149.059601 86.0 150.030594 43.0 151.026306 42.0 151.038605 999.0 169.278503 24.0 177.055405 40.0 221.0448 120.0 223.059998 59.0 243.065796 40.0 250.9039 24.0 273.589996 24.0 375.067291 58.0 375.107697 335.0 375.147614 42.0 375.24469 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333813 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 344.1625 Da; putative annotation: N/A; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H9:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333813 SCANS=12274 59.013199 885.0 69.468803 138.0 71.013199 639.0 71.9245 140.0 73.028999 353.0 84.055801 127.0 85.029198 194.0 89.024101 536.0 99.941902 125.0 101.0243 961.0 101.0298 130.0 108.708504 137.0 113.024399 317.0 119.035301 190.0 122.037598 167.0 161.046402 238.0 166.026703 165.0 167.035095 439.0 181.0504 401.0 195.669495 159.0 196.074799 315.0 211.097595 314.0 361.166504 999.0 371.206696 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333814 PEPMASS=413.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 207.0513 Da; putative annotation: N/A; putative formula: C14H9NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333814 SCANS=12275 147.031799 53.0 150.042801 20.0 160.039398 59.0 162.054901 999.0 162.1409 21.0 163.059296 35.0 188.036407 108.0 206.043594 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333815 PEPMASS=575.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 396.1235 Da; putative annotation: N/A; putative formula: C24H12N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333815 SCANS=12276 55.019901 22.0 57.035099 19.0 59.017101 84.0 59.040699 15.0 59.055801 29.0 71.015099 120.0 73.030403 75.0 85.0299 36.0 87.009697 25.0 89.024597 218.0 97.029602 15.0 101.024498 228.0 101.035103 18.0 101.050201 15.0 111.007103 16.0 113.024002 156.0 119.035004 216.0 125.022102 96.0 125.031601 22.0 131.033005 98.0 135.048203 17.0 143.033905 141.0 149.0457 27.0 155.036697 18.0 159.028305 50.0 161.044907 647.0 179.056 256.0 185.046204 50.0 203.057404 74.0 221.065002 211.0 233.063904 79.0 245.067001 313.0 251.112701 999.0 251.143005 16.0 252.1026 16.0 252.119507 33.0 263.076691 227.0 302.150299 26.0 321.118286 26.0 323.104187 137.0 383.11969 188.0 407.124908 240.0 413.167389 938.0 414.167297 31.0 414.1828 30.0 575.203613 88.0 575.226318 476.0 575.260925 24.0 575.278381 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333816 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU032352 Propyl gallate|propyl 3,4,5-trihydroxybenzoate (delta mass: 212.0688 Da; putative annotation: N/A; putative formula: C10H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:6465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333816 SCANS=12277 51.852798 35.0 54.591801 43.0 76.746002 45.0 89.252296 41.0 91.908501 49.0 111.009102 97.0 122.929199 40.0 125.0242 361.0 133.399796 45.0 136.988205 73.0 139.004303 90.0 140.011597 193.0 168.007202 212.0 169.014297 474.0 211.041199 66.0 211.061401 999.0 257.049591 51.0 295.560211 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333817 PEPMASS=467.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 318.1117 Da; putative annotation: N/A; putative formula: C18H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B5:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333817 SCANS=12278 56.211498 228.0 56.686199 205.0 57.854801 299.0 59.013199 443.0 69.932999 284.0 71.013496 834.0 73.681 265.0 73.7397 211.0 89.024399 999.0 113.024696 270.0 125.024597 571.0 125.2649 224.0 128.081497 288.0 145.961197 205.0 149.046402 275.0 196.954498 272.0 219.538696 249.0 293.5047 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333818 PEPMASS=432.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 257.1807 Da; putative annotation: N/A; putative formula: C14H27NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:5844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333818 SCANS=12279 55.019001 23.0 57.0345 54.0 59.013901 326.0 61.9883 13.0 71.014 113.0 72.993202 31.0 73.0298 21.0 75.008904 229.0 85.024101 17.0 85.029701 393.0 87.008904 67.0 89.024696 58.0 95.014099 129.0 99.009003 196.0 103.003899 79.0 105.592796 12.0 111.008598 16.0 113.024696 999.0 115.003998 49.0 117.0196 112.0 120.239304 13.0 129.019608 82.0 146.965698 16.0 157.014496 33.0 175.025497 225.0 196.4935 14.0 256.126892 18.0 256.171692 659.0 358.137604 14.0 414.193207 24.0 432.204407 451.0 432.271515 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333819 PEPMASS=601.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 320.0514 Da; putative annotation: N/A; putative formula: C12H12N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333819 SCANS=12280 53.541599 70.0 58.4617 63.0 59.012501 373.0 60.161701 72.0 71.012497 205.0 89.023102 188.0 96.430397 65.0 101.023102 117.0 113.022797 118.0 126.958504 60.0 126.990997 57.0 145.222595 82.0 169.869598 76.0 173.712601 76.0 209.924606 63.0 281.087585 999.0 432.087799 68.0 437.821289 76.0 493.188507 81.0 518.381226 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333820 PEPMASS=170.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 6.9388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333820 SCANS=12281 55.017601 46.0 57.033199 38.0 58.0047 13.0 58.0284 27.0 59.012501 670.0 69.033203 12.0 71.012398 520.0 72.0158 18.0 72.9916 18.0 73.028099 143.0 83.012398 85.0 84.0439 15.0 85.028 152.0 87.007301 14.0 89.023003 746.0 90.026299 18.0 91.038597 14.0 97.027802 31.0 101.023003 999.0 102.026398 42.0 113.023003 82.0 115.038399 35.0 119.0336 213.0 119.047798 10.0 128.070206 12.0 131.033707 49.0 149.044403 31.0 154.946396 50.0 161.044495 25.0 162.018906 11.0 163.039398 12.0 163.060196 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333821 PEPMASS=605.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 262.2831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096839_n:scan:2406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333821 SCANS=12282 50.116402 386.0 50.2761 359.0 59.012402 819.0 71.012299 749.0 72.991699 934.0 75.007401 843.0 82.302696 396.0 83.286598 349.0 86.516098 505.0 89.023102 999.0 96.958801 519.0 101.0233 486.0 105.017998 611.0 112.984398 890.0 113.023102 998.0 119.033699 460.0 169.588303 505.0 279.281586 443.0 297.244507 528.0 306.956299 456.0 348.514801 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333822 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 152.1203 Da; putative annotation: N/A; putative formula: C10H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_161NEG:scan:5127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333822 SCANS=12283 58.682098 19.0 64.202202 20.0 71.014198 175.0 72.9935 147.0 73.029602 44.0 75.009102 351.0 78.982101 27.0 85.029999 338.0 87.0093 126.0 89.024696 63.0 91.505096 22.0 95.014 55.0 97.333702 24.0 101.024696 77.0 103.004097 42.0 108.953903 25.0 113.025101 428.0 116.012001 35.0 131.035706 51.0 133.014999 29.0 150.151093 24.0 151.250504 26.0 157.015106 37.0 168.014297 19.0 175.025604 35.0 193.036804 233.0 227.130707 32.0 334.601196 27.0 345.15799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333823 PEPMASS=499.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 241.1446 Da; putative annotation: 2-Heptyl-4-hydroxyquinoline N-oxide; putative formula: C16H19NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_B_Hilic_Neg:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333823 SCANS=12284 74.162903 28.0 81.901703 33.0 86.555901 28.0 88.239502 32.0 138.1772 31.0 144.044601 191.0 170.060104 186.0 173.406403 352.0 173.527496 31.0 182.757004 33.0 207.904205 33.0 214.313507 36.0 237.501801 30.0 240.137894 126.0 241.146301 37.0 242.152893 52.0 256.132996 56.0 258.14859 999.0 274.749603 29.0 295.226288 40.0 356.418701 29.0 363.212708 41.0 499.293304 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333824 PEPMASS=333.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 164.0471 Da; putative annotation: 3,4-Dihydroxyhydrocinnamic acid; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333824 SCANS=12285 59.012199 15.0 65.819504 12.0 72.9916 47.0 98.802597 14.0 99.007103 17.0 109.028099 359.0 119.048599 19.0 121.028099 168.0 121.589699 16.0 122.036003 102.0 123.0438 999.0 135.044098 61.0 137.0224 24.0 142.572098 13.0 147.043198 13.0 149.024002 17.0 150.030899 23.0 151.038895 244.0 154.026001 53.0 172.677795 13.0 179.033905 104.0 181.813202 15.0 191.034805 17.0 209.159103 12.0 211.059998 69.0 225.055695 19.0 229.051407 15.0 230.099197 15.0 241.0504 28.0 243.065796 174.0 245.081207 149.0 273.077606 40.0 283.062195 17.0 333.098694 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333825 PEPMASS=669.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 520.1557 Da; putative annotation: 6-(Acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid; putative formula: C25H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333825 SCANS=12286 56.740398 317.0 59.012901 999.0 71.013 813.0 73.028503 542.0 80.524399 378.0 83.528099 361.0 85.028702 633.0 89.023003 693.0 101.023399 992.0 113.023903 760.0 128.034103 907.0 131.034393 952.0 192.310394 335.0 197.889603 399.0 306.203491 482.0 351.069885 341.0 572.972717 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333826 PEPMASS=409.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 216.1875 Da; putative annotation: N/A; putative formula: C16H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333826 SCANS=12287 50.1679 44.0 52.034199 43.0 58.665298 46.0 59.013599 82.0 71.013901 113.0 72.992996 248.0 75.008598 219.0 75.833801 48.0 78.9589 130.0 85.029404 274.0 87.008301 86.0 89.024399 140.0 99.009102 60.0 101.024399 97.0 103.003998 142.0 113.024399 978.0 115.920097 81.0 116.928596 72.0 131.034698 104.0 132.984604 55.0 152.995605 993.0 175.024796 236.0 193.034607 391.0 212.213806 58.0 233.081207 122.0 233.118301 110.0 281.141602 63.0 331.191193 262.0 333.207214 565.0 363.218811 489.0 409.110596 100.0 409.187592 999.0 409.231903 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333827 PEPMASS=1367.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide (delta mass: 684.2939 Da; putative annotation: N/A; putative formula: C35H41N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_GE8_01_3130:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333827 SCANS=12288 139.040497 11.0 153.055695 17.0 174.036606 12.0 189.054398 75.0 218.044403 13.0 230.052795 14.0 244.060806 21.0 325.1073 11.0 327.085602 25.0 336.085297 42.0 337.094696 85.0 341.111206 60.0 342.111115 52.0 351.1091 153.0 352.117706 328.0 353.120209 16.0 366.140808 35.0 383.09671 14.0 472.177612 10.0 475.122101 13.0 489.155914 31.0 490.154297 27.0 491.150085 16.0 503.133606 13.0 503.16391 13.0 504.168396 65.0 505.179108 119.0 506.200592 11.0 518.174988 10.0 520.200623 210.0 521.212219 20.0 683.261902 999.0 684.266724 241.0 685.275818 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333828 PEPMASS=487.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2-Isobutyryl-2'-deoxyguanosine (delta mass: 151.0478 Da; putative annotation: N/A; putative formula: C4H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333828 SCANS=12289 59.013199 17.0 89.024101 16.0 100.040497 21.0 101.0242 36.0 119.035004 89.0 133.015793 12.0 150.042099 259.0 176.057693 24.0 220.082901 39.0 266.089386 999.0 487.181 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333829 PEPMASS=495.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 300.1572 Da; putative annotation: N/A; putative formula: C15H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:6699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333829 SCANS=12290 55.020302 13.0 55.022499 29.0 55.0247 13.0 57.032902 21.0 59.012199 700.0 71.0121 250.0 72.991501 34.0 73.027802 36.0 75.007103 320.0 79.955498 18.0 83.0121 38.0 85.023003 24.0 85.027802 297.0 87.007004 87.0 89.022598 50.0 92.191704 17.0 95.0121 40.0 95.950699 29.0 96.958504 714.0 97.028 21.0 99.007202 114.0 101.022797 128.0 111.007301 18.0 112.0149 23.0 113.014702 13.0 113.022903 455.0 113.030998 18.0 115.002197 23.0 129.0177 26.0 131.0336 31.0 143.033493 19.0 161.043701 47.0 167.033493 15.0 168.979904 12.0 175.023697 31.0 177.0392 210.0 194.9953 14.0 198.990402 14.0 213.007004 46.0 256.971893 22.0 256.996887 240.0 277.165405 145.0 347.760315 14.0 391.196808 104.0 409.207489 29.0 435.187408 29.0 453.19989 16.0 481.991608 15.0 495.194489 999.0 495.296906 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333830 PEPMASS=545.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.0029 Da; putative annotation: N/A; putative formula: C9H14O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333830 SCANS=12291 50.298 108.0 68.857803 112.0 71.013199 175.0 72.397903 120.0 74.778801 134.0 78.386902 118.0 83.049698 784.0 89.023804 317.0 90.730598 132.0 101.084 131.0 107.769501 135.0 113.8209 126.0 119.370903 143.0 121.029404 352.0 145.914993 123.0 162.795197 147.0 169.014603 167.0 189.091995 999.0 205.087296 389.0 213.135193 144.0 243.042694 280.0 277.411285 131.0 301.03479 209.0 311.12851 803.0 312.132385 135.0 327.017303 171.0 347.078491 127.0 349.074188 944.0 350.080902 227.0 367.086914 490.0 373.385498 137.0 381.064911 152.0 395.081085 842.0 396.085297 172.0 403.337585 153.0 456.873505 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333831 PEPMASS=577.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 232.0939 Da; putative annotation: N/A; putative formula: C14H18O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333831 SCANS=12292 56.030201 97.0 60.928902 89.0 61.4492 95.0 70.5616 102.0 71.013199 116.0 84.501099 103.0 87.487503 90.0 89.023903 256.0 91.913696 337.0 102.828499 104.0 109.029198 143.0 109.808998 104.0 112.985603 162.0 113.442299 99.0 121.029404 317.0 123.577003 101.0 130.748001 101.0 139.671494 105.0 150.193207 117.0 154.808197 104.0 161.060699 479.0 163.055099 103.0 165.055603 999.0 169.014206 189.0 173.067596 103.0 179.071594 569.0 179.2108 130.0 205.086807 174.0 223.240204 125.0 236.161194 111.0 241.469406 119.0 251.349899 99.0 326.444611 132.0 327.123688 197.0 329.531708 117.0 344.771515 119.0 345.134491 484.0 395.230011 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333832 PEPMASS=856.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 68.0043 Da; putative annotation: N/A; putative formula: C7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_43.POOL.3:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333832 SCANS=12293 140.012894 12.0 196.0392 10.0 229.194107 22.0 280.353302 11.0 281.247986 265.0 283.242188 137.0 327.231201 280.0 460.281006 12.0 478.295288 78.0 782.568115 25.0 788.516296 999.0 796.491699 31.0 796.532288 15.0 796.569885 37.0 856.508179 185.0 856.576904 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333833 PEPMASS=1083.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385720-01_C26H38O12_7-Hydroxy-1-({2-O-[(2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoyl]-beta-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 542.2436 Da; putative annotation: N/A; putative formula: C20H38N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8357:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333833 SCANS=12294 101.023804 24.0 107.051598 55.0 109.068398 13.0 113.025398 99.0 121.101601 11.0 125.061897 76.0 133.063095 10.0 139.112503 34.0 149.060501 11.0 151.077103 245.0 161.046295 39.0 169.086899 127.0 179.059402 14.0 183.103607 243.0 184.107803 16.0 195.0672 54.0 213.077606 181.0 214.086502 12.0 225.116592 19.0 253.112305 10.0 355.105896 15.0 357.119598 942.0 358.124695 71.0 375.13089 221.0 376.132812 30.0 541.230713 999.0 542.233826 145.0 543.23877 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333834 PEPMASS=250.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333834 SCANS=12295 59.5425 19.0 64.294296 22.0 75.160103 23.0 79.020599 23.0 80.964897 42.0 81.441803 25.0 92.061996 32.0 93.034401 80.0 109.029404 97.0 111.976097 25.0 118.7369 22.0 119.050003 34.0 121.029404 54.0 133.053497 53.0 134.037598 71.0 134.061096 999.0 144.030106 39.0 147.9711 37.0 148.040497 29.0 166.018494 25.0 170.082306 34.0 193.454102 30.0 206.082306 553.0 250.039001 72.0 250.070602 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333835 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100742_neg:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333835 SCANS=12296 51.6637 40.0 54.041302 36.0 73.039902 75.0 78.3592 57.0 78.365402 107.0 78.373199 69.0 84.860397 45.0 85.4739 48.0 97.930496 51.0 123.0084 320.0 128.784607 42.0 130.087204 191.0 137.024902 90.0 138.031906 336.0 153.055801 177.0 166.998596 96.0 182.021698 457.0 197.045303 999.0 240.698807 60.0 293.439301 53.0 313.437714 148.0 313.477997 226.0 313.507904 64.0 343.102295 63.0 343.198792 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333836 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 54.0116 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:4965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333836 SCANS=12297 40.999699 83.0 44.998199 71.0 54.0056 71.0 55.018299 83.0 58.0047 71.0 58.842602 71.0 59.011902 999.0 59.753799 71.0 71.012901 414.0 73.034401 71.0 75.996803 71.0 78.954399 248.0 83.008698 166.0 85.035004 83.0 87.005798 71.0 89.023003 248.0 90.7966 71.0 91.385498 71.0 96.989197 71.0 98.037003 71.0 99.0065 71.0 100.013 83.0 101.024696 166.0 111.037498 71.0 113.017403 83.0 129.016098 71.0 140.016098 83.0 147.0672 71.0 152.995407 83.0 222.987 83.0 235.001694 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333837 PEPMASS=245.818 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 79.7301 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333837 SCANS=12298 53.506401 13.0 55.979301 15.0 58.036201 14.0 59.442902 15.0 63.327599 16.0 69.440598 16.0 79.957802 60.0 93.035202 62.0 96.960602 22.0 106.043404 70.0 122.698196 13.0 127.8713 27.0 133.054398 80.0 133.923599 21.0 134.190704 14.0 142.710205 15.0 146.398193 16.0 147.069504 14.0 148.078094 999.0 151.877396 16.0 158.847504 16.0 166.089005 190.0 172.993103 40.0 185.847 86.0 187.843994 413.0 210.913406 14.0 227.893494 14.0 245.819794 18.0 246.032593 30.0 246.046707 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333838 PEPMASS=289.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333838 SCANS=12299 73.065598 62.0 84.990501 59.0 121.029404 999.0 141.053299 163.0 147.008698 286.0 165.019302 155.0 190.998596 14.0 221.081894 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333839 PEPMASS=460.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 281.1981 Da; putative annotation: N/A; putative formula: C16H27NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C2:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333839 SCANS=12300 55.822201 209.0 58.689999 210.0 59.013199 436.0 71.0131 423.0 89.0242 515.0 101.024597 689.0 103.763496 212.0 113.024399 303.0 125.617699 237.0 161.0457 316.0 234.065704 318.0 236.378998 212.0 236.403107 226.0 236.471802 198.0 244.473297 195.0 297.516205 244.0 307.192902 237.0 334.740509 272.0 417.249786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333840 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333840 SCANS=12301 51.186298 24.0 53.681198 21.0 57.033298 63.0 59.012501 614.0 71.012497 693.0 72.991699 117.0 73.028 61.0 74.005501 53.0 75.007401 438.0 79.955704 39.0 80.721397 27.0 80.963799 474.0 83.0121 38.0 85.028099 625.0 87.002701 38.0 87.0075 368.0 87.284599 28.0 89.023003 580.0 94.979401 77.0 95.012604 118.0 99.0075 165.0 101.022797 78.0 103.002197 56.0 113.023102 999.0 115.002403 36.0 116.070297 73.0 117.017998 147.0 119.0336 40.0 121.990402 103.0 129.018204 55.0 131.033493 81.0 135.0298 594.0 141.101593 43.0 185.092407 102.0 207.049393 54.0 209.930298 23.0 222.327698 22.0 249.062103 71.0 267.029388 27.0 267.071503 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333841 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 98.0367 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333841 SCANS=12302 57.0336 60.0 59.012798 336.0 68.997299 81.0 69.033501 72.0 71.008598 64.0 71.012901 999.0 71.049103 66.0 72.992104 148.0 73.028397 176.0 75.007698 200.0 81.033699 68.0 83.0494 95.0 84.020798 66.0 85.028297 270.0 87.007698 94.0 87.044098 73.0 89.023399 109.0 95.012802 430.0 97.028702 194.0 99.008003 62.0 99.043999 156.0 101.023499 252.0 111.007797 57.0 111.044403 151.0 113.023499 108.0 115.002701 59.0 115.0392 308.0 123.007896 66.0 126.031303 44.0 127.039001 95.0 129.018799 70.0 129.054504 66.0 139.002899 50.0 141.018295 63.0 141.054993 48.0 145.050003 85.0 151.074402 42.0 155.033905 79.0 157.049896 58.0 191.055603 288.0 199.024399 80.0 201.075699 107.0 218.654602 54.0 218.680099 259.0 231.086899 110.0 248.943298 46.0 248.973495 120.0 249.061707 508.0 249.097504 702.0 249.126297 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333842 PEPMASS=230.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-3-yl)-1-butanone (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333842 SCANS=12303 74.023201 21.0 116.049103 123.0 158.059906 115.0 170.059998 86.0 184.075806 185.0 186.091507 999.0 230.081802 144.0 230.139999 12.0 230.165207 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333843 PEPMASS=221.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333843 SCANS=12304 52.694 16.0 59.0131 21.0 60.992599 102.0 71.013298 67.0 72.992599 236.0 75.008301 999.0 78.918198 29.0 79.873596 22.0 85.029099 119.0 87.008301 62.0 89.0242 49.0 95.882698 18.0 99.982803 18.0 101.015297 20.0 101.024101 26.0 103.003601 992.0 109.313004 23.0 111.0448 37.0 113.024002 29.0 113.661697 19.0 115.003601 131.0 125.660896 18.0 129.019104 26.0 131.035202 133.0 133.014297 351.0 140.392899 17.0 145.014297 99.0 149.060501 29.0 161.0457 23.0 177.040497 42.0 177.054993 31.0 178.899094 19.0 220.766693 413.0 221.007904 21.0 221.046494 43.0 221.066299 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333844 PEPMASS=697.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 534.3073 Da; putative annotation: N/A; putative formula: C25H47N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:5702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333844 SCANS=12305 57.1357 22.0 59.014099 608.0 71.014099 277.0 73.0298 299.0 77.485703 34.0 78.918999 55.0 80.184898 22.0 81.035103 22.0 83.014198 76.0 83.050797 41.0 85.0298 116.0 86.001099 37.0 87.009003 223.0 87.045799 25.0 89.024597 334.0 97.0298 31.0 99.009102 47.0 99.046402 27.0 101.024803 670.0 103.040398 326.0 113.025002 78.0 115.040901 57.0 119.035599 147.0 125.025299 126.0 126.905998 48.0 127.040703 86.0 131.023193 47.0 131.035599 848.0 137.355392 24.0 141.020294 29.0 143.035294 121.0 145.051498 117.0 161.046494 137.0 162.841293 27.0 163.044693 48.0 163.061996 762.0 205.072495 276.0 221.067703 261.0 225.186996 376.0 247.083694 38.0 264.031494 25.0 265.093689 72.0 307.104614 75.0 325.115997 59.0 367.125397 909.0 402.325714 24.0 489.467102 28.0 581.112976 24.0 653.342529 52.0 697.374573 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333845 PEPMASS=677.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 516.2437 Da; putative annotation: N/A; putative formula: C22H46O7P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333845 SCANS=12306 55.018101 100.0 55.411098 68.0 55.755501 74.0 59.0131 89.0 60.071499 81.0 64.306099 68.0 70.980103 70.0 71.012901 451.0 73.028603 284.0 77.251801 82.0 83.013 399.0 85.028702 247.0 96.959702 88.0 97.028503 145.0 99.007896 157.0 99.401199 70.0 101.023697 466.0 113.0233 999.0 117.055199 538.0 125.023598 207.0 129.018295 103.0 143.034698 114.0 145.050095 112.0 159.065506 480.0 161.045502 288.0 201.077393 162.0 214.705399 81.0 218.191696 571.0 277.129791 140.0 279.108398 170.0 337.151398 295.0 499.204407 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333846 PEPMASS=394.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 151.0212 Da; putative annotation: N/A; putative formula: C6H5N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333846 SCANS=12307 74.0233 13.0 78.957397 23.0 110.0224 12.0 111.017998 18.0 124.0056 85.0 128.033493 53.0 140.033295 53.0 153.028702 999.0 154.032806 14.0 155.044296 19.0 156.027893 11.0 183.039398 103.0 220.8909 20.0 239.994904 12.0 243.060593 804.0 244.063599 17.0 247.992203 11.0 263.958588 27.0 264.960205 28.0 274.103088 31.0 275.031006 27.0 375.991913 26.0 394.083496 43.0 394.142914 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333847 PEPMASS=220.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 53.9735 Da; putative annotation: N/A; putative formula: C2H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333847 SCANS=12308 53.1628 22.0 67.743202 23.0 82.334396 25.0 87.844299 24.0 93.033401 33.0 119.040298 47.0 119.048897 930.0 119.332901 24.0 121.028297 45.0 121.065002 35.0 128.887894 24.0 131.049301 37.0 132.056702 98.0 133.064697 73.0 147.0439 100.0 148.075607 999.0 176.070908 361.0 220.061905 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333848 PEPMASS=506.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 165.079 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:3363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333848 SCANS=12309 52.904099 25.0 59.0135 66.0 71.013603 112.0 73.029404 123.0 82.872002 25.0 83.013603 44.0 89.0243 233.0 97.029503 113.0 97.225998 26.0 100.894897 27.0 101.0243 367.0 101.5186 27.0 113.024002 34.0 115.040604 30.0 116.196297 27.0 119.034599 62.0 141.672897 34.0 143.035095 125.0 147.044907 86.0 161.045502 573.0 164.071503 999.0 179.056 310.0 247.597794 27.0 342.321594 35.0 352.394104 29.0 362.15741 25.0 372.446106 25.0 389.627502 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333849 PEPMASS=561.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 367.9738 Da; putative annotation: N/A; putative formula: C7H14O11P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333849 SCANS=12310 55.361401 11.0 56.615601 12.0 59.0135 23.0 63.039501 13.0 71.013496 17.0 72.992798 80.0 89.0243 28.0 92.060898 18.0 92.065598 17.0 102.956902 45.0 103.003601 45.0 104.953598 20.0 112.985703 45.0 113.0243 60.0 131.035004 54.0 140.980896 86.0 147.849899 14.0 153.016602 22.0 157.014496 13.0 168.975494 22.0 193.017197 34.0 193.022705 15.0 193.035294 999.0 215.0177 29.0 238.932907 13.0 240.603302 14.0 261.023193 100.0 267.014191 15.0 289.017609 15.0 290.949005 95.0 298.669403 15.0 304.930389 80.0 311.002289 23.0 334.940887 67.0 349.038513 32.0 394.960297 32.0 409.060486 570.0 425.034485 17.0 502.391998 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333850 PEPMASS=235.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:2900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333850 SCANS=12311 96.962303 190.0 112.981697 23.0 113.040199 68.0 117.036201 105.0 130.038803 49.0 131.048294 147.0 135.049805 50.0 141.038193 76.0 145.031799 78.0 146.030807 78.0 146.040695 26.0 159.045593 999.0 160.052994 68.0 161.060501 870.0 205.046097 123.0 217.054001 127.0 235.059906 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333851 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 396.2148 Da; putative annotation: N/A; putative formula: C21H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333851 SCANS=12312 55.017899 34.0 57.033501 33.0 59.012798 999.0 71.012802 657.0 72.293602 27.0 72.319199 28.0 73.028503 254.0 78.364601 25.0 83.012901 59.0 85.028397 238.0 87.706902 26.0 89.0233 749.0 92.611603 26.0 97.028603 36.0 97.046204 27.0 99.007599 50.0 100.013 27.0 100.026398 31.0 101.0233 990.0 103.039001 188.0 107.4897 30.0 113.023399 448.0 115.039101 36.0 115.2033 31.0 118.347504 27.0 119.033897 383.0 121.230904 27.0 127.039001 58.0 131.033707 71.0 143.033905 224.0 145.049896 43.0 149.044601 33.0 161.044601 376.0 163.060104 216.0 168.607498 31.0 177.960205 29.0 179.055206 85.0 205.071106 76.0 221.1539 106.0 236.945007 29.0 247.081406 148.0 303.51001 112.0 365.200104 28.0 377.863892 31.0 383.207611 747.0 436.846405 31.0 469.911285 34.0 519.454529 33.0 529.265015 956.0 575.27063 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333852 PEPMASS=391.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 48.0726 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333852 SCANS=12313 53.202999 59.0 55.798 66.0 57.466801 57.0 59.012798 464.0 59.487202 68.0 67.794601 59.0 71.012901 410.0 74.148903 65.0 89.023399 746.0 101.023598 268.0 113.023399 229.0 123.043999 72.0 135.982803 105.0 136.052002 84.0 140.649704 65.0 150.031296 296.0 151.039398 162.0 161.044601 83.0 165.054901 700.0 174.955505 72.0 179.055405 463.0 181.050095 136.0 188.324295 68.0 195.065704 939.0 211.133408 214.0 212.470505 66.0 216.489594 65.0 311.092712 149.0 341.583801 68.0 343.118103 999.0 384.024414 68.0 391.110809 78.0 391.139801 247.0 391.197388 281.0 391.270203 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333853 PEPMASS=642.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thaxtomin A (delta mass: 205.0729 Da; putative annotation: N/A; putative formula: C5H12N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333853 SCANS=12314 93.032997 19.0 98.022797 12.0 107.048798 116.0 111.055 16.0 112.026299 28.0 121.028099 13.0 127.050102 70.0 130.064804 156.0 130.074295 10.0 133.028 25.0 140.021393 289.0 155.044998 880.0 156.031998 16.0 158.059906 16.0 159.055298 13.0 160.075302 22.0 161.034393 58.0 169.039307 26.0 170.047897 11.0 178.086502 16.0 185.080597 11.0 192.065704 53.0 204.065506 143.0 245.092804 74.0 263.103912 23.0 275.114105 36.0 285.100189 14.0 301.093903 17.0 329.088501 45.0 437.146515 999.0 438.150787 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333854 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.0895 Da; putative annotation: N/A; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RZM_BESC-360-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run457:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333854 SCANS=12315 71.013802 19.0 73.029404 14.0 85.029404 29.0 89.024399 77.0 101.024399 56.0 103.0401 108.0 111.008797 11.0 111.045197 12.0 113.024498 253.0 119.035004 52.0 123.008904 14.0 127.0401 12.0 141.019394 248.0 145.050705 32.0 159.029907 14.0 163.061203 625.0 177.056198 15.0 197.022293 49.0 202.078796 184.0 202.095901 46.0 202.100693 27.0 202.1073 15.0 229.050598 12.0 249.076797 34.0 305.087891 999.0 305.105988 12.0 351.093506 85.0 413.145813 23.0 459.106598 321.0 459.150696 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333855 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333855 SCANS=12316 111.008102 111.0 125.023903 34.0 129.018707 78.0 143.034393 31.0 147.029404 15.0 159.029297 19.0 161.044907 58.0 173.539001 62.0 176.836807 31.0 177.039902 54.0 187.024506 52.0 191.019302 20.0 205.035095 999.0 206.038803 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333856 PEPMASS=290.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 115.9404 Da; putative annotation: N/A; putative formula: C3H2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:5770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333856 SCANS=12317 57.0331 48.0 59.012402 422.0 71.012299 97.0 72.9916 23.0 73.028 18.0 75.007202 104.0 76.959702 21.0 83.012398 13.0 85.015099 11.0 85.027901 473.0 87.007202 61.0 89.022903 43.0 95.012199 171.0 99.007103 181.0 103.001999 69.0 112.936401 60.0 113.022697 999.0 114.025902 28.0 114.913399 12.0 114.933296 622.0 115.001999 32.0 115.026802 38.0 117.017601 70.0 126.999496 129.0 129.017502 53.0 141.014999 61.0 157.012497 23.0 172.952805 20.0 175.022903 181.0 177.027802 13.0 187.976105 12.0 207.965698 19.0 211.018997 41.0 231.966003 23.0 290.966187 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333857 PEPMASS=406.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 62.9955 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333857 SCANS=12318 58.995602 30.0 61.987801 592.0 61.9907 47.0 64.440201 27.0 66.454002 25.0 68.155296 31.0 70.645798 26.0 73.029198 106.0 73.066803 34.0 110.419502 34.0 111.251503 33.0 123.982399 32.0 124.486801 30.0 129.8479 28.0 192.252502 35.0 211.077393 54.0 243.065994 71.0 244.082199 33.0 269.083496 145.0 271.098785 70.0 343.118408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333858 PEPMASS=1361.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 1020.2935 Da; putative annotation: N/A; putative formula: C68H44O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333858 SCANS=12319 79.5756 127.0 89.023102 219.0 89.149902 138.0 92.927002 204.0 94.924004 227.0 97.028702 155.0 101.0233 703.0 113.023598 346.0 126.498901 164.0 132.861694 150.0 143.033493 191.0 160.736404 151.0 161.044998 999.0 168.381805 169.0 179.055496 367.0 221.065598 260.0 263.079712 224.0 279.004608 174.0 313.068207 174.0 341.109985 298.0 383.121887 489.0 444.683105 157.0 490.600098 162.0 651.776794 181.0 673.238281 210.0 787.391479 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333859 PEPMASS=876.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 715.5606 Da; putative annotation: N/A; putative formula: C41H73N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:14120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333859 SCANS=12320 69.033203 17.0 71.012299 403.0 73.027901 217.0 78.957497 129.0 83.012299 49.0 85.028 69.0 87.007202 97.0 89.022797 515.0 95.0121 22.0 96.958504 40.0 97.028 64.0 101.022697 591.0 113.022697 242.0 115.0383 19.0 119.033302 130.0 125.022499 50.0 131.033401 50.0 141.015305 78.0 143.033096 154.0 152.994293 21.0 161.043701 428.0 168.041199 39.0 179.054199 394.0 219.064804 71.0 219.725601 24.0 219.751495 18.0 221.064804 999.0 225.220703 50.0 229.194199 30.0 255.231995 26.0 263.075714 84.0 271.226715 62.0 280.262909 28.0 283.241486 120.0 283.2677 40.0 296.258301 30.0 303.231201 17.0 327.230988 378.0 328.236786 25.0 331.262695 20.0 474.330109 24.0 492.34259 99.0 534.485413 64.0 552.497681 49.0 714.546875 29.0 779.588318 35.0 794.608521 32.0 802.570618 164.0 803.580688 17.0 876.599304 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333860 PEPMASS=749.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid (delta mass: 396.251 Da; putative annotation: N/A; putative formula: C22H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8208:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333860 SCANS=12321 85.027603 33.0 87.044098 115.0 96.023399 40.0 151.074402 36.0 161.035797 28.0 167.085999 26.0 171.098404 24.0 177.124405 67.0 187.097305 34.0 191.055603 36.0 193.161697 180.0 195.139694 22.0 201.164597 21.0 205.160599 26.0 209.089706 15.0 219.181107 39.0 221.174103 59.0 231.175705 338.0 235.027893 54.0 235.843597 37.0 236.607605 12.0 237.151703 999.0 238.154007 34.0 248.166107 17.0 249.186401 501.0 255.003906 33.0 268.998108 16.0 291.197601 98.0 293.173492 676.0 297.192413 65.0 311.193695 29.0 317.175903 18.0 319.221802 23.0 326.198486 22.0 351.144287 36.0 351.227203 30.0 352.217804 43.0 352.294006 17.0 353.19989 741.0 371.218903 62.0 384.9039 18.0 395.256714 50.0 397.2258 109.0 526.362793 17.0 665.264221 21.0 701.338684 11.0 749.4245 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333861 PEPMASS=937.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenethyl sophoroside (delta mass: 492.2133 Da; putative annotation: N/A; putative formula: C26H24N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333861 SCANS=12322 71.015503 14.0 83.010399 12.0 85.029404 15.0 87.006798 14.0 89.022598 35.0 101.024399 91.0 101.058197 11.0 113.0233 89.0 119.034302 67.0 125.0214 21.0 129.018799 20.0 131.036896 37.0 143.030807 24.0 149.042603 22.0 159.026703 35.0 161.044907 211.0 179.054993 405.0 221.066193 499.0 222.067596 28.0 263.077393 285.0 283.115112 11.0 323.101105 13.0 341.109192 12.0 356.033295 12.0 436.996887 12.0 445.172211 999.0 446.173309 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333862 PEPMASS=811.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Poliothyrsoside (delta mass: 406.1509 Da; putative annotation: N/A; putative formula: C16H27N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8402:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333862 SCANS=12323 76.667999 15.0 108.019302 53.0 121.024498 20.0 123.044403 19.0 135.043594 50.0 136.016602 26.0 137.022598 87.0 138.031693 999.0 138.183197 10.0 139.038895 208.0 150.026001 17.0 151.040604 63.0 152.041595 12.0 153.056305 11.0 162.028793 14.0 163.035706 80.0 181.049393 109.0 192.991302 17.0 193.048798 32.0 281.059998 71.0 371.145386 16.0 405.118408 360.0 406.124786 56.0 499.14389 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333863 PEPMASS=861.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 358.113 Da; putative annotation: N/A; putative formula: C13H28O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333863 SCANS=12324 101.022797 300.0 112.7285 89.0 112.984802 889.0 113.022003 76.0 119.033699 316.0 139.037292 61.0 149.056198 96.0 159.022202 92.0 161.039902 367.0 166.9944 100.0 167.033493 238.0 179.057404 708.0 181.005203 74.0 199.022202 80.0 201.040894 56.0 221.067398 867.0 245.068604 79.0 263.074005 126.0 287.044891 87.0 287.090515 53.0 287.456085 66.0 303.069 60.0 305.090393 181.0 323.102203 541.0 324.100586 101.0 339.067291 73.0 341.10849 428.0 345.079315 126.0 363.196411 60.0 467.128387 109.0 485.155701 399.0 485.651886 63.0 504.131409 72.0 507.119507 78.0 585.205322 167.0 586.223572 72.0 589.173218 213.0 607.22583 62.0 647.205505 868.0 648.21228 210.0 665.21582 218.0 669.189514 341.0 670.192383 79.0 687.206116 99.0 715.172791 82.0 747.254578 999.0 748.268005 308.0 769.233215 287.0 791.234985 66.0 815.218872 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333864 PEPMASS=778.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Hydroxybenzoyl)valyl-N-(2-carboxy-6-hydroxyphenyl)prolinamide (delta mass: 310.1287 Da; putative annotation: N/A; putative formula: C14H22N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333864 SCANS=12325 108.045998 127.0 114.387604 25.0 134.022095 69.0 135.049103 35.0 152.033798 174.0 174.093307 88.0 178.021103 34.0 195.118195 30.0 203.289597 32.0 205.104507 63.0 209.047806 81.0 218.080902 80.0 222.233902 32.0 247.752502 28.0 249.087296 409.0 250.106598 16.0 270.515411 34.0 315.14679 16.0 328.121613 19.0 348.135101 38.0 348.187714 41.0 349.156799 24.0 379.980286 22.0 468.177704 999.0 469.185699 68.0 476.988586 18.0 505.032013 26.0 511.290192 28.0 777.315308 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333865 PEPMASS=787.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 308.0891 Da; putative annotation: N/A; putative formula: C15H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333865 SCANS=12326 63.023998 39.0 65.003304 67.0 83.013802 35.0 91.4599 56.0 107.013901 108.0 109.029602 65.0 117.034798 22.0 124.016701 99.0 135.009094 29.0 137.024399 89.0 143.0504 17.0 145.030106 29.0 151.003494 231.0 152.012802 19.0 158.037003 22.0 159.045105 51.0 161.024796 21.0 163.003799 28.0 164.011902 40.0 171.045105 17.0 174.032501 22.0 175.040298 29.0 178.998596 161.0 185.024704 27.0 187.040405 42.0 189.020096 26.0 197.025299 18.0 197.882401 18.0 199.040298 37.0 203.034698 82.0 213.019501 55.0 214.027695 120.0 215.035202 52.0 227.0354 34.0 231.029602 21.0 241.014404 19.0 242.021896 87.0 243.030197 128.0 259.024597 155.0 270.017212 113.0 271.025208 630.0 271.055115 24.0 287.019989 418.0 315.013794 42.0 316.022614 999.0 317.030396 468.0 479.08371 611.0 625.119385 368.0 776.887207 21.0 779.822083 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333866 PEPMASS=441.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 246.1464 Da; putative annotation: N/A; putative formula: C12H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333866 SCANS=12327 50.4259 35.0 51.617599 31.0 57.034599 64.0 59.013901 571.0 61.877201 38.0 68.135399 44.0 68.995598 84.0 71.013802 568.0 73.029404 308.0 83.013901 89.0 85.029503 289.0 85.445297 38.0 89.024399 95.0 100.955299 42.0 101.024399 424.0 102.520203 40.0 108.022003 63.0 108.4104 41.0 113.024696 176.0 156.542099 49.0 161.045898 237.0 162.9776 57.0 263.149902 999.0 395.192505 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333867 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333867 SCANS=12328 57.033501 237.0 59.012798 483.0 71.012802 178.0 72.991997 196.0 73.028397 258.0 75.007797 197.0 83.049004 109.0 85.028503 110.0 87.007698 999.0 87.013199 75.0 87.043999 219.0 89.023499 80.0 97.028503 96.0 97.064697 234.0 99.044098 203.0 101.023399 90.0 111.0075 101.0 111.043999 135.0 113.023903 66.0 113.059799 166.0 115.039299 98.0 123.081001 73.0 125.060204 213.0 127.039101 174.0 127.0755 180.0 129.054306 90.0 137.060104 89.0 141.090698 86.0 143.070496 282.0 145.049698 107.0 155.070694 114.0 159.065506 71.0 162.893402 64.0 167.071106 79.0 167.107407 95.0 173.044495 66.0 183.010696 250.0 185.081299 98.0 199.0961 76.0 213.1138 85.0 229.015594 97.0 255.1241 95.0 257.102509 103.0 259.083801 89.0 259.120392 97.0 273.134705 235.0 299.113892 110.0 317.085999 139.0 317.124115 588.0 317.160797 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333868 PEPMASS=478.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 163.0346 Da; putative annotation: N/A; putative formula: C3H9N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run284:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333868 SCANS=12329 56.897598 13.0 59.489899 13.0 59.7388 13.0 71.013603 23.0 74.610802 14.0 75.056602 13.0 85.029198 36.0 91.204597 13.0 95.013901 30.0 108.021698 399.0 108.028801 29.0 109.024902 95.0 109.030502 49.0 110.033203 28.0 112.926201 15.0 117.0345 18.0 123.008202 26.0 125.3983 15.0 132.901306 18.0 133.029907 195.0 134.032593 93.0 135.045395 59.0 136.048492 48.0 152.011398 374.0 153.014893 223.0 154.022903 43.0 161.024399 343.0 162.027802 277.0 179.034302 19.0 192.813797 17.0 234.172607 16.0 246.108505 15.0 256.452393 17.0 271.026215 18.0 287.020386 35.0 315.015808 19.0 315.071686 103.0 316.019714 35.0 316.075592 104.0 344.035492 22.0 410.327301 17.0 434.116089 33.0 477.624298 17.0 478.108307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333869 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333869 SCANS=12330 58.028999 59.0 59.014198 475.0 71.013496 326.0 89.021896 364.0 113.016502 246.0 139.002808 182.0 161.044006 637.0 176.986298 411.0 225.086395 348.0 300.995697 670.0 341.187988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333870 PEPMASS=707.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 42.0121 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_17_HILICneg:scan:14449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333870 SCANS=12331 59.013901 273.0 71.014 167.0 73.029701 95.0 78.230103 30.0 78.583199 44.0 80.495598 28.0 83.014503 42.0 85.029701 86.0 89.024696 216.0 97.029503 71.0 101.024597 310.0 104.606499 31.0 113.0242 162.0 119.035202 113.0 143.035904 64.0 161.0466 219.0 179.056198 197.0 221.066605 512.0 263.078613 50.0 383.120605 158.0 425.127106 39.0 471.870789 30.0 527.162781 94.0 707.22583 999.0 707.380127 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333871 PEPMASS=987.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 662.4173 Da; putative annotation: N/A; putative formula: C35H59N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:3927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333871 SCANS=12332 183.026596 26.0 225.371094 13.0 231.672195 13.0 240.318604 13.0 325.0802 14.0 325.12439 13.0 325.148285 13.0 325.157501 14.0 325.164886 27.0 325.17041 40.0 325.179596 446.0 325.185089 999.0 325.196106 162.0 325.201691 67.0 325.203491 67.0 325.209015 26.0 325.2164 40.0 325.223694 13.0 325.225586 13.0 325.227386 13.0 325.23111 26.0 325.236603 13.0 325.245789 13.0 325.512695 14.0 326.183197 13.0 326.194214 13.0 326.197906 13.0 326.205292 13.0 326.209015 13.0 327.188385 13.0 327.566803 13.0 329.514404 13.0 343.074799 13.0 345.208191 13.0 357.018494 13.0 357.039703 13.0 371.145599 13.0 384.21759 13.0 388.220215 13.0 393.163788 13.0 436.170197 13.0 440.158112 13.0 447.270508 13.0 474.188385 13.0 475.660492 13.0 987.539978 26.0 987.552795 26.0 987.57843 26.0 987.6073 26.0 987.690674 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333872 PEPMASS=617.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 114.0388 Da; putative annotation: N/A; putative formula: C3H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A5_Peach_Peach1:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333872 SCANS=12333 57.034 46.0 58.806099 47.0 59.0135 552.0 60.477501 38.0 68.995003 59.0 71.013199 339.0 72.992599 211.0 85.028999 213.0 89.024399 197.0 101.024498 269.0 112.986099 53.0 113.024803 215.0 119.035103 99.0 124.016197 53.0 129.092499 59.0 138.033401 209.0 141.092194 234.0 153.056107 290.0 165.018997 86.0 170.150406 50.0 175.097198 399.0 203.072296 84.0 203.091599 102.0 233.084 82.0 289.072998 62.0 373.129913 88.0 419.170288 325.0 428.884186 60.0 581.225403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333873 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333873 SCANS=12334 59.013699 181.0 71.013802 215.0 73.029404 52.0 75.008797 29.0 83.014 31.0 85.029404 103.0 89.024399 52.0 93.0345 489.0 95.013802 25.0 95.050301 20.0 99.008797 29.0 101.024399 128.0 106.042503 56.0 107.050301 790.0 108.021896 29.0 109.029503 78.0 113.024399 152.0 119.050499 36.0 121.029503 96.0 122.037399 118.0 123.045197 231.0 129.019196 22.0 133.029404 63.0 135.045197 159.0 147.896805 18.0 147.904907 31.0 147.9142 51.0 147.924393 53.0 147.933304 26.0 147.942596 23.0 147.951706 19.0 149.024399 58.0 149.060593 41.0 150.032196 60.0 151.0401 999.0 151.047501 20.0 153.019699 32.0 159.030197 31.0 161.024597 52.0 161.045593 116.0 161.060898 22.0 165.056107 21.0 173.497894 26.0 177.056396 28.0 189.055893 41.0 191.061401 38.0 202.078796 577.0 202.095795 132.0 202.100601 83.0 267.108185 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333874 PEPMASS=580.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 274.1937 Da; putative annotation: N/A; putative formula: C18H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:4895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333874 SCANS=12335 128.037994 104.0 143.047806 215.0 160.008194 23.0 179.045395 76.0 254.084 308.0 272.094086 390.0 306.078491 999.0 520.32489 42.0 580.255676 44.0 580.333923 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333875 PEPMASS=663.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 484.2677 Da; putative annotation: N/A; putative formula: C26H44O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333875 SCANS=12336 55.018101 31.0 56.905899 28.0 57.033798 52.0 59.010201 64.0 59.0131 999.0 69.033897 44.0 69.818001 30.0 71.013199 498.0 71.482597 44.0 72.992401 62.0 73.0289 215.0 73.032097 29.0 83.013298 45.0 85.028999 270.0 85.065598 38.0 86.000397 36.0 87.008301 226.0 87.044403 53.0 87.408699 30.0 89.0186 31.0 89.024002 640.0 95.013603 47.0 97.029404 37.0 99.008698 59.0 101.0242 656.0 113.024399 385.0 115.040199 136.0 119.034698 243.0 125.0243 43.0 131.034698 169.0 139.781601 36.0 143.034698 285.0 145.0504 79.0 161.0457 126.0 163.061295 89.0 169.123505 405.0 179.056396 244.0 183.102798 92.0 205.071594 107.0 221.066696 120.0 249.061096 37.0 261.231812 36.0 265.245605 36.0 319.211609 103.0 323.099091 41.0 479.25 244.0 481.268188 157.0 493.226105 51.0 627.267212 39.0 643.317322 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333876 PEPMASS=717.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 538.2981 Da; putative annotation: N/A; putative formula: C38H38N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333876 SCANS=12337 51.617001 104.0 59.0131 962.0 60.067402 116.0 64.3834 105.0 69.684303 99.0 71.013199 538.0 73.028999 143.0 85.029198 226.0 89.024101 596.0 95.740097 122.0 98.515602 108.0 101.024101 498.0 102.071701 110.0 111.088203 108.0 113.024597 344.0 119.035004 357.0 179.055893 222.0 347.245209 140.0 355.939514 131.0 671.351318 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333877 PEPMASS=820.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 155.0725 Da; putative annotation: N/A; putative formula: C5H10N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333877 SCANS=12338 89.026199 20.0 101.025902 28.0 113.025002 105.0 119.034599 17.0 131.0345 10.0 143.034698 20.0 154.0625 202.0 161.0457 281.0 179.056305 102.0 221.066498 23.0 226.081802 91.0 270.156799 28.0 281.081512 10.0 314.892792 10.0 316.114288 133.0 323.098785 18.0 341.106903 199.0 365.1138 20.0 383.120087 510.0 407.123596 37.0 425.130402 392.0 443.140991 278.0 472.697388 10.0 483.145905 13.0 485.15509 23.0 503.163086 240.0 545.173096 999.0 570.69873 12.0 587.179321 564.0 601.13147 12.0 605.191406 298.0 647.198486 21.0 665.215027 637.0 722.112488 28.0 774.313477 22.0 820.077271 20.0 820.28418 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333878 PEPMASS=498.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 288.0083 Da; putative annotation: N/A; putative formula: C8H9N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S2_W1:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333878 SCANS=12339 80.965897 127.0 123.035004 187.0 134.061203 49.0 139.036499 249.0 167.092804 145.0 168.066895 55.0 182.116592 114.0 192.066101 292.0 192.102203 825.0 192.115906 117.0 193.099197 156.0 199.058807 40.0 210.074203 428.0 210.1129 999.0 210.149002 285.0 221.016602 293.0 253.065598 358.0 254.054993 471.0 254.102997 583.0 254.137497 135.0 255.170807 180.0 297.157104 48.0 438.065491 294.0 454.1427 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333879 PEPMASS=919.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 58.2701 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:CD2-1-1-DI:scan:3455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333879 SCANS=12340 152.996094 17.0 223.001694 15.0 241.012207 97.0 281.247803 149.0 282.252014 12.0 297.03891 19.0 417.24231 70.0 579.294922 77.0 597.303406 14.0 835.53479 34.0 861.55127 999.0 919.625916 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333880 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 188.0322 Da; putative annotation: N/A; putative formula: C7H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333880 SCANS=12341 59.012798 100.0 60.058601 107.0 68.996696 95.0 70.9757 158.0 71.012604 141.0 72.1446 99.0 79.9562 101.0 80.963898 118.0 81.033401 179.0 83.012497 172.0 96.7789 135.0 99.007599 111.0 105.574799 95.0 108.020401 751.0 111.007004 130.0 111.043701 133.0 121.028099 154.0 123.0438 196.0 125.059303 128.0 127.002296 315.0 130.729706 93.0 152.0103 999.0 167.033905 971.0 171.336502 118.0 235.059402 108.0 308.912994 117.0 311.084503 119.0 338.613708 102.0 355.028503 154.0 355.068207 421.0 355.102905 202.0 355.143311 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333881 PEPMASS=845.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 666.5997 Da; putative annotation: N/A; putative formula: C42H82O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H6_neg1_BR1:scan:11043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333881 SCANS=12342 58.692501 46.0 59.012299 182.0 69.047302 211.0 69.051498 886.0 70.068398 40.0 71.012299 158.0 78.648201 38.0 87.791702 39.0 88.847198 36.0 88.8526 48.0 89.022903 476.0 89.597603 36.0 90.026199 44.0 97.264801 64.0 101.022903 257.0 113.023003 190.0 119.0336 305.0 143.034103 88.0 161.044205 95.0 172.062897 42.0 179.055405 240.0 222.069 39.0 262.454193 46.0 342.060089 40.0 364.08371 48.0 394.367004 73.0 395.372498 91.0 524.571289 49.0 623.260376 46.0 636.594971 61.0 637.598999 267.0 786.59967 86.0 799.64978 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333882 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 452.1319 Da; putative annotation: N/A; putative formula: C19H12N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333882 SCANS=12343 81.034599 49.0 83.013802 11.0 83.050201 422.0 85.029503 38.0 93.034599 203.0 101.024498 60.0 109.029602 280.0 111.045197 999.0 113.024498 49.0 121.029602 200.0 123.045197 633.0 127.0401 49.0 129.055801 37.0 135.045197 38.0 137.024506 252.0 143.035095 16.0 155.035095 380.0 161.045593 102.0 166.0271 13.0 173.045593 80.0 179.035004 24.0 181.050797 13.0 202.078796 60.0 267.087311 11.0 285.098114 54.0 299.077301 77.0 317.087799 61.0 405.118988 156.0 417.155396 26.0 423.129608 345.0 449.108887 50.0 455.119598 21.0 561.160828 676.0 579.171326 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333883 PEPMASS=464.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 375.153 Da; putative annotation: N/A; putative formula: C16H25NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333883 SCANS=12344 55.0182 40.0 58.005299 71.0 59.010101 31.0 59.013199 999.0 71.013397 694.0 72.992599 110.0 73.028999 48.0 75.008301 43.0 85.029297 110.0 89.0242 309.0 95.014 48.0 99.008797 416.0 99.925697 46.0 101.021896 340.0 101.028099 37.0 103.917801 117.0 108.076302 69.0 111.011597 56.0 113.0159 147.0 119.019897 162.0 136.026093 44.0 136.063095 36.0 140.094299 37.0 148.063202 33.0 152.022705 31.0 153.030396 143.0 166.052094 34.0 167.083694 48.0 178.040207 380.0 179.043594 37.0 182.108994 114.0 190.077499 58.0 192.056793 174.0 196.052704 34.0 207.083099 586.0 208.088196 57.0 222.086105 34.0 222.107803 687.0 223.110397 56.0 225.095398 49.0 234.073303 87.0 240.120499 75.0 251.078201 89.0 266.103302 679.0 267.107513 52.0 284.11261 47.0 364.160492 107.0 428.156189 31.0 446.166687 172.0 464.177704 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333884 PEPMASS=765.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 602.4037 Da; putative annotation: N/A; putative formula: C33H62O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333884 SCANS=12345 59.012798 844.0 60.016201 37.0 61.017101 25.0 69.033501 41.0 71.012802 384.0 72.991997 137.0 73.028503 474.0 75.007599 52.0 81.033699 43.0 83.012703 36.0 83.049103 64.0 85.028397 275.0 86.0 31.0 87.007698 309.0 87.044098 189.0 89.0233 326.0 97.028503 26.0 99.007797 65.0 99.043198 37.0 101.0233 354.0 103.039001 369.0 109.028603 63.0 112.984398 42.0 113.0233 112.0 115.039001 544.0 116.042503 28.0 116.927696 33.0 119.033997 151.0 127.039001 237.0 131.033997 573.0 132.037598 38.0 143.033997 794.0 144.037399 53.0 145.049606 334.0 146.053406 29.0 161.045197 27.0 163.060394 711.0 163.075394 51.0 164.063095 55.0 205.071198 999.0 205.087906 25.0 206.0746 93.0 217.195297 208.0 225.185501 423.0 226.188995 62.0 247.082108 89.0 248.085602 31.0 303.291901 47.0 535.312317 330.0 536.315979 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333885 PEPMASS=556.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 298.2479 Da; putative annotation: N/A; putative formula: C14H30N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TS_E_Hilic_Neg:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333885 SCANS=12346 92.4506 38.0 93.958702 43.0 94.113602 37.0 112.678703 38.0 119.8172 40.0 144.044693 170.0 159.966095 37.0 170.060196 187.0 173.400803 132.0 173.410294 269.0 180.317505 37.0 205.8564 38.0 225.234695 37.0 230.156097 51.0 240.138596 142.0 242.153702 325.0 258.14859 999.0 313.236786 143.0 320.902008 42.0 337.101013 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333886 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 176.0474 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F1_neg_1:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333886 SCANS=12347 57.0336 163.0 59.012798 979.0 70.028702 155.0 71.012802 615.0 72.992104 755.0 73.028297 442.0 75.007698 646.0 78.917702 252.0 80.916 170.0 85.028397 842.0 87.007797 902.0 87.044403 177.0 89.023399 518.0 94.416199 154.0 97.028503 159.0 99.007896 171.0 101.023499 414.0 103.0028 296.0 110.974701 974.0 111.044701 155.0 113.023399 999.0 117.018997 159.0 121.064697 270.0 125.023804 206.0 127.039597 182.0 129.017395 196.0 135.044693 236.0 139.038895 162.0 147.080994 184.0 149.059998 219.0 149.096405 222.0 151.0392 163.0 159.025208 153.0 161.046097 212.0 168.987 158.0 175.024506 345.0 175.076202 199.0 175.113007 200.0 179.054901 337.0 193.070801 375.0 193.089203 172.0 219.065094 162.0 219.102402 180.0 220.093597 503.0 220.119095 375.0 263.092407 194.0 281.297607 151.0 303.141388 204.0 325.092804 279.0 369.117188 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333887 PEPMASS=655.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 476.346 Da; putative annotation: N/A; putative formula: C24H48N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098343_n:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333887 SCANS=12348 59.012402 621.0 61.536098 93.0 71.012199 492.0 72.780502 98.0 72.819099 97.0 72.991302 160.0 89.023003 903.0 94.026604 107.0 101.022903 341.0 113.023102 353.0 119.033501 398.0 123.441902 112.0 125.095497 704.0 138.080597 126.0 155.107498 135.0 167.424103 110.0 171.101501 816.0 173.805801 115.0 174.955597 152.0 179.054993 794.0 187.096695 490.0 209.118301 999.0 211.134094 142.0 212.8853 124.0 321.210602 219.0 326.564911 124.0 451.169586 135.0 654.445129 161.0 655.425781 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333888 PEPMASS=685.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 536.1762 Da; putative annotation: N/A; putative formula: C24H32N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333888 SCANS=12349 53.6325 42.0 59.0098 43.0 59.012501 748.0 71.012398 656.0 85.028 117.0 89.017799 74.0 89.023003 999.0 92.717796 48.0 95.0121 46.0 97.028397 89.0 99.007401 513.0 101.023003 470.0 101.442398 42.0 108.900497 46.0 109.028198 59.0 113.023102 574.0 119.0336 305.0 125.023102 825.0 131.033707 133.0 137.023193 80.0 143.033997 238.0 149.044296 206.0 161.044601 119.0 168.041595 66.0 169.629593 49.0 179.055405 191.0 184.072098 48.0 191.055405 247.0 233.066193 72.0 267.469208 58.0 275.078186 68.0 289.074005 66.0 293.087189 62.0 300.664398 59.0 455.140594 185.0 639.212219 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333889 PEPMASS=569.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 400.1367 Da; putative annotation: N/A; putative formula: C16H20N10O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333889 SCANS=12350 58.004601 16.0 59.012501 87.0 68.996803 53.0 69.033302 81.0 71.012497 187.0 72.991798 34.0 85.028 33.0 87.007401 24.0 89.023201 286.0 95.012497 13.0 95.049103 88.0 99.007599 15.0 101.023201 204.0 111.007401 34.0 113.023003 83.0 119.033897 108.0 121.028397 101.0 123.043999 240.0 127.039001 38.0 131.033997 14.0 135.044006 33.0 137.023407 25.0 139.002396 24.0 139.039001 38.0 143.033997 35.0 147.044006 22.0 149.023499 180.0 149.042603 13.0 150.031296 96.0 151.039093 999.0 153.054901 21.0 161.044998 41.0 163.0392 20.0 165.054901 14.0 179.0345 41.0 179.055298 131.0 191.0345 23.0 197.0811 13.0 223.061005 228.0 273.075897 13.0 305.068207 22.0 305.104004 40.0 337.093903 34.0 357.098999 16.0 375.108887 19.0 403.124786 129.0 407.135498 19.0 523.353882 17.0 537.161987 124.0 569.182983 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333890 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 182.058 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333890 SCANS=12351 93.035202 14.0 106.0429 12.0 107.050697 43.0 117.034897 19.0 119.050903 318.0 134.037506 156.0 134.616898 11.0 135.044998 510.0 162.520203 12.0 163.039703 779.0 180.473007 25.0 181.049896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333891 PEPMASS=387.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 46.0029 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2al_neg:scan:9810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333891 SCANS=12352 50.496101 122.0 55.9105 122.0 60.5313 117.0 65.057297 122.0 69.943497 125.0 71.012703 242.0 89.023201 427.0 92.2146 207.0 92.220901 999.0 101.023499 174.0 113.023399 513.0 119.034103 339.0 161.044006 219.0 179.054901 458.0 322.683289 179.0 333.099487 168.0 341.105804 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333892 PEPMASS=1195.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 1002.2864 Da; putative annotation: N/A; putative formula: C44H50N4O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333892 SCANS=12353 133.028305 48.0 134.036194 16.0 135.0439 162.0 137.0233 23.0 161.023193 83.0 177.018097 13.0 178.026505 15.0 179.033997 302.0 193.049698 999.0 194.052994 31.0 339.050598 27.0 373.09259 88.0 533.108398 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333893 PEPMASS=589.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 392.1475 Da; putative annotation: N/A; putative formula: C15H21N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333893 SCANS=12354 51.512001 18.0 59.012402 36.0 93.0336 33.0 95.012604 199.0 103.884102 26.0 121.027802 54.0 122.035599 72.0 123.007301 533.0 126.394203 21.0 136.014893 20.0 136.276505 26.0 137.022598 36.0 138.030701 64.0 147.0439 27.0 149.023102 95.0 149.275894 21.0 150.030396 199.0 151.037903 34.0 152.010498 49.0 153.054199 45.0 165.054306 95.0 166.997406 249.0 167.033798 35.0 171.501999 23.0 182.020798 533.0 195.065506 41.0 197.025696 34.0 197.044403 999.0 197.063095 28.0 329.103699 24.0 362.083099 23.0 470.264587 27.0 496.011688 25.0 536.51178 26.0 589.189575 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333894 PEPMASS=355.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 43.975 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333894 SCANS=12355 152.070404 12.0 160.911606 33.0 163.114807 31.0 165.184296 22.0 174.879395 10.0 177.201706 17.0 179.150497 33.0 181.108704 12.0 189.028595 18.0 195.077103 14.0 205.012405 63.0 209.144897 11.0 213.099594 20.0 217.133606 17.0 219.156906 13.0 221.047501 19.0 223.027206 55.0 225.146606 18.0 231.128403 16.0 238.048492 11.0 239.160599 18.0 249.054398 187.0 251.265198 18.0 252.905304 15.0 257.062592 15.0 265.067505 45.0 267.128204 255.0 268.0354 17.0 278.979889 26.0 280.956604 21.0 283.276611 18.0 292.11499 16.0 292.627014 24.0 293.179413 316.0 295.290405 16.0 309.149597 67.0 310.134613 78.0 311.125 999.0 312.055603 33.0 319.083191 47.0 323.220886 27.0 325.014587 12.0 336.159393 15.0 337.088287 766.0 338.041809 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333895 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 190.0474 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333895 SCANS=12356 65.280296 22.0 68.550697 19.0 68.997597 32.0 71.013298 31.0 72.9925 25.0 74.672302 21.0 83.013496 162.0 88.188797 23.0 93.034698 49.0 95.013702 57.0 109.029404 163.0 124.016296 35.0 125.024597 208.0 135.008804 34.0 137.024399 164.0 149.024704 41.0 151.003601 157.0 152.011398 75.0 153.019302 867.0 163.003494 161.0 165.018707 26.0 181.014099 309.0 224.324402 26.0 343.067108 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333896 PEPMASS=160.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 11.7958 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_18:scan:6949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333896 SCANS=12357 57.033501 14.0 59.012798 254.0 61.987301 25.0 71.012703 221.0 71.017197 10.0 72.991898 27.0 73.017097 19.0 73.028397 999.0 73.032303 14.0 73.035103 14.0 73.041801 12.0 74.031799 13.0 75.007599 12.0 81.0336 48.0 83.012604 68.0 85.028397 321.0 87.007301 34.0 88.039497 19.0 89.023201 129.0 97.028198 29.0 99.0439 17.0 101.023102 49.0 103.038803 18.0 108.412903 10.0 113.0233 104.0 130.050293 11.0 131.033905 222.0 131.983902 11.0 132.979507 22.0 133.049393 19.0 160.841095 426.0 160.891098 17.0 161.005798 13.0 161.044693 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333897 PEPMASS=726.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.494 Da; putative annotation: N/A; putative formula: C31H61N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg2_BR2:scan:5574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333897 SCANS=12358 54.287701 17.0 57.751301 17.0 59.009701 23.0 59.012299 246.0 60.719299 18.0 60.722099 34.0 62.723499 20.0 67.575996 19.0 69.229897 379.0 71.012299 157.0 80.730301 56.0 89.022903 404.0 97.266602 37.0 98.060997 16.0 101.022903 277.0 110.509201 18.0 113.022797 139.0 115.141098 22.0 119.0336 290.0 123.302299 21.0 131.033707 35.0 143.0336 57.0 149.044296 26.0 161.044296 41.0 166.869598 19.0 179.054901 140.0 214.906006 20.0 271.227386 55.0 296.259399 42.0 344.34079 18.0 395.408508 21.0 463.745789 22.0 465.055786 20.0 471.49939 22.0 526.132812 22.0 546.488586 597.0 564.500122 229.0 726.552795 999.0 726.683716 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333898 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 34.0054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run610:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333898 SCANS=12359 71.013802 17.0 89.024399 14.0 117.034698 174.0 119.050301 80.0 133.066101 13.0 145.029495 999.0 145.036499 14.0 145.039902 20.0 151.0401 28.0 153.045502 12.0 159.045197 11.0 161.061005 16.0 163.0401 126.0 173.499893 12.0 187.040207 36.0 202.078796 160.0 202.095993 36.0 202.100601 22.0 205.050903 14.0 235.061005 12.0 265.071991 24.0 325.092987 376.0 329.124695 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333899 PEPMASS=345.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 194.0788 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333899 SCANS=12360 59.012901 581.0 59.015202 10.0 71.013 133.0 72.991997 10.0 73.028702 25.0 85.0289 19.0 89.023804 121.0 101.0242 69.0 119.034798 12.0 131.034698 10.0 133.050201 16.0 151.061005 999.0 173.042603 19.0 193.049698 19.0 193.071396 70.0 325.111298 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333900 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 316.132 Da; putative annotation: N/A; putative formula: C19H24S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333900 SCANS=12361 51.759399 37.0 59.012299 369.0 63.57 33.0 71.012299 381.0 73.027901 127.0 75.007202 37.0 85.028099 79.0 86.6474 34.0 89.023003 671.0 99.0075 125.0 101.023102 305.0 103.223999 47.0 113.022903 141.0 119.033997 94.0 123.044403 182.0 131.033997 133.0 137.023102 56.0 138.030701 43.0 149.044296 297.0 151.002502 61.0 152.0103 121.0 153.054596 999.0 161.0448 48.0 165.055099 86.0 166.026596 44.0 167.033798 556.0 180.042801 43.0 189.112595 43.0 191.055298 75.0 191.070999 49.0 195.065796 112.0 209.078003 58.0 224.490204 43.0 235.061295 378.0 257.042694 242.0 311.077515 586.0 397.114014 72.0 419.165894 63.0 465.14151 299.0 465.22171 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333901 PEPMASS=262.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333901 SCANS=12362 55.7061 13.0 58.029701 126.0 58.264301 15.0 59.0107 35.0 59.013599 570.0 63.005901 14.0 71.013496 55.0 72.993103 19.0 73.0289 15.0 81.0345 26.0 89.0243 231.0 96.045799 30.0 98.061096 264.0 101.024597 82.0 101.0298 16.0 110.0541 25.0 110.060997 259.0 112.040298 38.0 119.034798 29.0 121.667397 17.0 122.060997 30.0 128.035294 21.0 128.071899 105.0 132.987701 16.0 138.055893 33.0 140.071701 337.0 142.050995 164.0 152.071793 442.0 158.082199 28.0 174.755493 15.0 176.091705 19.0 184.400696 15.0 202.072296 131.0 218.7798 16.0 220.082901 97.0 225.299896 17.0 262.093109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333902 PEPMASS=265.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333902 SCANS=12363 112.985703 108.0 121.029602 245.0 123.009102 13.0 138.032196 46.0 147.902695 14.0 147.909897 18.0 147.917404 24.0 147.925507 18.0 147.9328 14.0 147.947006 11.0 153.055695 200.0 166.998596 24.0 173.501297 14.0 180.973404 17.0 182.022095 61.0 197.045502 999.0 197.056198 17.0 197.0616 15.0 202.078796 260.0 202.095901 70.0 202.100601 34.0 221.043503 11.0 265.03299 271.0 265.050201 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333903 PEPMASS=677.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 516.2735 Da; putative annotation: N/A; putative formula: C30H36N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333903 SCANS=12364 69.1828 104.0 71.012497 244.0 73.028099 84.0 73.508797 51.0 85.028099 217.0 96.089996 50.0 101.023201 118.0 113.0233 159.0 126.416496 51.0 138.067703 240.0 159.029404 84.0 161.0448 999.0 195.384598 52.0 209.350204 53.0 227.107803 143.0 242.236694 52.0 261.168701 53.0 297.150604 70.0 307.171112 113.0 327.354797 54.0 337.180908 906.0 377.212585 262.0 395.223206 891.0 432.736511 53.0 499.234497 88.0 557.280518 86.0 631.312927 473.0 677.31781 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333904 PEPMASS=369.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333904 SCANS=12365 53.778702 19.0 55.017899 37.0 55.818802 22.0 57.033501 34.0 58.005001 22.0 59.0093 37.0 59.012798 912.0 62.200298 19.0 71.012802 665.0 72.992203 33.0 73.028503 219.0 73.9505 19.0 83.012901 97.0 85.028503 237.0 87.007698 36.0 89.023399 758.0 95.012901 39.0 97.028603 26.0 99.007797 94.0 101.023399 999.0 113.023399 508.0 114.054901 46.0 119.033997 377.0 125.023697 30.0 128.0345 64.0 131.033997 107.0 143.034195 110.0 159.029694 32.0 161.044693 187.0 163.061203 24.0 179.055695 81.0 185.044693 24.0 191.055801 57.0 207.086899 766.0 221.278107 46.0 237.097397 63.0 239.370605 20.0 304.443207 24.0 369.082611 98.0 369.139496 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333905 PEPMASS=589.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 416.115 Da; putative annotation: N/A; putative formula: C19H28O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333905 SCANS=12366 53.598 17.0 59.0131 66.0 63.904999 19.0 71.013298 107.0 71.8255 19.0 72.443298 17.0 73.028999 80.0 74.048302 18.0 75.008301 42.0 78.9021 18.0 81.080704 20.0 85.029099 145.0 87.0084 79.0 87.568298 19.0 87.5709 25.0 89.024002 70.0 91.228699 22.0 93.034302 144.0 95.013603 47.0 99.008499 45.0 99.045403 23.0 101.0243 57.0 103.003502 35.0 106.748398 20.0 107.801598 19.0 111.008698 32.0 111.045197 92.0 113.024399 301.0 115.003502 33.0 122.838097 20.0 133.014099 133.0 137.024506 57.0 143.035095 32.0 155.035095 50.0 155.303101 28.0 157.014206 22.0 173.045395 595.0 173.076004 21.0 174.048599 47.0 175.024704 110.0 176.027893 21.0 191.056107 110.0 198.867203 20.0 267.071991 999.0 268.074707 114.0 269.076294 24.0 282.593109 22.0 415.144104 38.0 425.071899 21.0 468.631714 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333906 PEPMASS=547.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 397.9727 Da; putative annotation: N/A; putative formula: C10H10N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:9521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333906 SCANS=12367 51.0956 156.0 52.700699 163.0 54.268501 168.0 56.3022 154.0 57.033901 240.0 59.013199 600.0 67.632797 207.0 71.013397 862.0 74.128502 170.0 85.985802 161.0 87.557098 185.0 89.0243 862.0 89.733597 158.0 91.378098 152.0 91.912804 268.0 96.9599 216.0 98.955597 566.0 99.838097 176.0 101.024399 258.0 123.823799 194.0 125.024597 527.0 131.034897 209.0 149.046005 251.0 169.014603 208.0 177.054703 182.0 185.986404 199.0 207.138702 999.0 244.065796 250.0 319.340302 190.0 356.971191 298.0 357.973694 253.0 365.10321 291.0 448.052704 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333907 PEPMASS=356.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 207.0746 Da; putative annotation: N/A; putative formula: C7H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333907 SCANS=12368 52.602798 71.0 59.012901 448.0 59.698898 80.0 60.914799 65.0 61.803799 79.0 62.173401 65.0 65.077003 75.0 69.584396 63.0 71.012703 364.0 73.028397 82.0 78.958099 171.0 89.023399 999.0 101.023598 334.0 106.219398 64.0 106.358002 67.0 111.007896 174.0 113.023399 217.0 119.034203 173.0 125.3657 85.0 128.034393 229.0 131.033997 249.0 142.049301 81.0 145.097 86.0 149.044693 348.0 161.044006 89.0 178.043198 86.0 179.055801 128.0 191.055893 237.0 194.029404 151.0 226.057098 175.0 227.058807 90.0 240.037292 109.0 241.016693 166.0 241.038605 253.0 256.605499 85.0 261.895905 116.0 266.065887 104.0 266.151398 98.0 305.464508 84.0 312.05191 216.0 356.039215 191.0 356.092407 252.0 356.183289 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333908 PEPMASS=589.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 248.07 Da; putative annotation: N/A; putative formula: C14H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333908 SCANS=12369 59.012798 627.0 59.353901 68.0 61.9874 76.0 71.012802 331.0 85.028503 89.0 88.7556 66.0 89.023399 888.0 96.511803 75.0 101.023102 90.0 113.0233 270.0 116.214401 67.0 128.034103 81.0 131.033707 119.0 145.804001 69.0 149.044296 187.0 163.836594 68.0 175.039398 115.0 179.169006 78.0 181.845596 77.0 193.049393 549.0 221.4431 97.0 235.061096 204.0 265.071686 999.0 325.092712 235.0 430.103088 73.0 470.63739 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333909 PEPMASS=387.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 194.0985 Da; putative annotation: N/A; putative formula: C9H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333909 SCANS=12370 59.012901 36.0 61.987202 18.0 71.012802 18.0 74.023903 38.0 88.039398 52.0 89.023598 28.0 95.956299 10.0 101.023804 18.0 115.002701 25.0 115.086998 34.0 128.034103 16.0 130.086502 35.0 134.036301 183.0 137.024002 11.0 147.044296 19.0 148.052399 29.0 149.059906 106.0 176.213394 12.0 178.026993 33.0 193.050095 999.0 195.738602 10.0 271.188293 13.0 283.097504 21.0 284.105194 50.0 299.128906 23.0 315.175812 25.0 325.105988 11.0 343.119904 210.0 343.160004 11.0 343.199402 77.0 357.215698 44.0 387.109314 112.0 387.165588 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333910 PEPMASS=781.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 304.023 Da; putative annotation: N/A; putative formula: C15H12O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333910 SCANS=12371 52.449402 111.0 55.325298 117.0 56.625301 106.0 57.104599 99.0 58.7262 90.0 62.029099 102.0 69.999298 110.0 70.250801 108.0 70.3489 97.0 72.398598 105.0 74.036797 98.0 75.327499 102.0 81.209297 100.0 83.093498 92.0 91.398903 129.0 91.913597 334.0 93.261703 95.0 95.066704 109.0 101.836403 115.0 102.738602 104.0 123.051102 114.0 125.024597 136.0 125.340599 108.0 128.323196 107.0 135.841095 136.0 150.0327 123.0 153.957199 115.0 165.055695 344.0 169.014206 414.0 185.588394 110.0 195.066498 205.0 205.0867 695.0 211.024902 131.0 219.475098 133.0 241.034897 131.0 300.998993 146.0 310.257812 125.0 316.289398 116.0 327.123688 999.0 328.127106 248.0 334.961395 129.0 441.535187 173.0 477.174988 209.0 555.19989 136.0 621.962585 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333911 PEPMASS=1614.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of olivil 4-O-glucopyranoside (delta mass: 1077.3991 Da; putative annotation: N/A; putative formula: C55H55N11O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8310:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333911 SCANS=12372 122.037399 30.0 146.036606 53.0 161.059601 62.0 164.046997 67.0 165.054092 29.0 179.069901 999.0 180.0401 60.0 180.074097 56.0 190.063202 19.0 191.070908 276.0 192.0746 20.0 195.065201 531.0 196.069 59.0 207.065002 18.0 297.111511 17.0 327.121185 97.0 328.128113 13.0 345.131805 114.0 346.131592 16.0 357.134796 11.0 360.122314 18.0 375.144897 777.0 376.148895 90.0 377.151215 12.0 537.199829 289.0 538.203186 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333912 PEPMASS=373.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333912 SCANS=12373 71.0121 20.0 73.027901 18.0 79.955803 15.0 82.952499 109.0 83.048599 14.0 84.949699 53.0 85.064301 32.0 88.986504 16.0 97.027802 38.0 97.064102 23.0 99.007202 173.0 101.023102 34.0 101.059601 17.0 105.017899 50.0 109.0644 17.0 111.043701 18.0 113.022903 17.0 123.079903 14.0 125.095802 118.0 128.033905 40.0 129.054398 90.0 130.085999 22.0 139.074905 19.0 146.044006 32.0 155.106796 18.0 162.054794 15.0 163.111603 92.0 171.101303 49.0 173.080902 28.0 181.122406 206.0 185.118393 17.0 187.096497 112.0 197.117493 29.0 199.095795 17.0 199.133102 211.0 201.112 50.0 207.101898 415.0 209.116699 15.0 225.112595 734.0 229.144394 23.0 230.147202 46.0 237.149399 20.0 243.123398 999.0 248.994904 16.0 255.159698 65.0 293.176086 15.0 327.217804 28.0 355.176605 14.0 373.184601 85.0 373.223785 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333913 PEPMASS=325.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 132.1485 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333913 SCANS=12374 59.012501 135.0 67.195 26.0 71.012398 83.0 72.991798 114.0 73.028099 43.0 75.007301 28.0 85.028099 168.0 89.023102 84.0 95.012703 70.0 99.0075 38.0 101.023102 57.0 103.002296 99.0 113.023201 787.0 129.018097 37.0 131.033997 60.0 157.013397 28.0 163.024307 13.0 175.0242 180.0 183.011505 24.0 193.034805 279.0 235.046005 48.0 247.045502 76.0 265.056213 144.0 325.076508 26.0 325.183594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333914 PEPMASS=471.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.1108 Da; putative annotation: N/A; putative formula: C11H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333914 SCANS=12375 53.551899 35.0 59.012199 128.0 63.077999 29.0 67.378998 77.0 69.684502 27.0 69.688499 28.0 71.0121 138.0 72.991302 43.0 73.027603 117.0 75.007103 34.0 84.392998 28.0 85.027901 194.0 86.102699 32.0 89.022903 37.0 95.012604 37.0 96.796303 34.0 99.006897 34.0 101.023003 203.0 103.001999 54.0 108.599197 26.0 109.186501 28.0 113.023102 999.0 131.0336 41.0 145.049896 41.0 157.012802 29.0 175.023605 235.0 193.034607 464.0 217.072495 39.0 224.873398 29.0 229.036301 33.0 247.045593 46.0 265.056396 196.0 297.153992 34.0 325.076202 295.0 349.08139 30.0 367.085785 60.0 393.105896 264.0 411.114105 713.0 471.135406 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333915 PEPMASS=443.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 222.0899 Da; putative annotation: N/A; putative formula: C13H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:5279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333915 SCANS=12376 57.034302 24.0 59.013802 39.0 69.034698 162.0 71.050301 287.0 72.993202 25.0 73.029602 54.0 75.008797 13.0 78.9189 22.0 78.959099 34.0 79.957497 56.0 80.917 41.0 80.965302 116.0 85.029602 13.0 87.008904 37.0 96.960297 44.0 96.969704 18.0 97.029503 21.0 99.008904 15.0 99.045097 24.0 101.024597 20.0 107.050499 24.0 109.029701 13.0 109.066002 16.0 111.045197 14.0 113.024498 20.0 115.040199 13.0 116.928802 50.0 121.029701 145.0 121.066101 14.0 126.905296 67.0 134.037598 84.0 137.060898 15.0 139.040497 15.0 147.009003 36.0 149.097397 92.0 177.092499 145.0 217.766098 25.0 221.082306 999.0 332.959595 31.0 355.192291 18.0 361.129303 15.0 399.147491 20.0 399.181885 47.0 399.217896 30.0 443.102905 113.0 443.138702 189.0 443.172089 125.0 443.207886 106.0 443.2435 34.0 443.280212 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333916 PEPMASS=831.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 680.3991 Da; putative annotation: N/A; putative formula: C47H48N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:12230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333916 SCANS=12377 52.148899 173.0 52.236401 217.0 54.269001 163.0 54.922901 150.0 55.528099 175.0 58.5247 189.0 59.013302 863.0 71.013397 756.0 71.032204 175.0 71.034203 208.0 83.615501 187.0 85.029198 493.0 86.536499 199.0 89.0242 601.0 91.912399 338.0 91.915001 263.0 97.558998 199.0 101.024399 999.0 107.101601 213.0 112.986099 360.0 113.024597 478.0 114.028 211.0 125.025002 223.0 145.196304 196.0 146.373703 189.0 151.057007 201.0 175.653503 208.0 195.563004 214.0 242.964005 200.0 275.622314 229.0 296.109497 228.0 302.297211 212.0 316.619293 250.0 591.556702 239.0 678.144409 222.0 697.973572 240.0 768.806702 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333917 PEPMASS=803.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 476.1677 Da; putative annotation: N/A; putative formula: C37H20N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:10776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333917 SCANS=12378 52.933601 160.0 55.0709 161.0 60.364201 211.0 62.557899 171.0 69.119797 209.0 82.989601 221.0 83.062798 231.0 88.168701 192.0 89.024002 247.0 91.912697 451.0 91.915199 252.0 121.029404 468.0 125.0242 270.0 145.408905 203.0 148.466095 231.0 161.059998 258.0 169.014099 311.0 170.766205 204.0 189.533096 217.0 198.844803 212.0 205.086899 992.0 244.542007 265.0 246.836594 194.0 262.780701 243.0 295.164398 230.0 327.123413 999.0 355.295288 228.0 697.87262 252.0 732.072876 245.0 784.92572 266.0 789.926819 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333918 PEPMASS=331.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 60.0286 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_100_2-neg:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333918 SCANS=12379 135.004105 131.0 136.017899 105.0 137.0336 51.0 141.968307 31.0 151.028107 19.0 192.994095 13.0 197.338196 13.0 198.029907 17.0 203.104996 18.0 211.026001 47.0 217.098297 32.0 219.822601 18.0 229.173599 29.0 230.170898 13.0 233.021194 14.0 237.056107 40.0 239.165894 36.0 247.090103 26.0 249.161697 450.0 250.453598 23.0 255.098099 56.0 256.841614 30.0 262.885803 53.0 270.073792 58.0 271.109711 999.0 272.088989 30.0 276.953888 85.0 284.267303 19.0 284.884796 17.0 287.233093 56.0 287.847992 99.0 292.161804 27.0 297.460907 24.0 305.869598 18.0 308.894989 115.0 311.117188 78.0 312.366608 37.0 313.11319 111.0 313.778503 22.0 322.220306 29.0 322.945007 14.0 330.524994 133.0 331.355194 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333919 PEPMASS=493.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 300.2092 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ132_neg_1:scan:3971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333919 SCANS=12380 59.012901 621.0 61.451 169.0 71.001602 168.0 71.012901 362.0 72.992104 624.0 73.028297 199.0 75.007698 222.0 79.956001 221.0 80.963997 212.0 85.028603 327.0 87.008003 324.0 89.023697 248.0 95.498802 172.0 96.959099 577.0 101.023399 231.0 112.985001 206.0 113.023499 631.0 113.805801 220.0 116.927299 183.0 126.904198 999.0 151.066498 211.0 162.839706 173.0 182.177307 165.0 193.035004 446.0 204.838104 188.0 216.281998 191.0 225.224106 243.0 225.2453 317.0 256.96701 184.0 493.247406 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333920 PEPMASS=386.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 44.9491 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ2-ESIneg_01_30832:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333920 SCANS=12381 71.013 393.0 74.990097 966.0 75.050301 84.0 75.5149 84.0 89.023903 777.0 89.038002 104.0 89.082199 96.0 89.312401 84.0 95.952202 393.0 96.918701 84.0 96.960098 999.0 97.178497 167.0 101.0233 125.0 113.025497 251.0 119.034897 376.0 120.036499 196.0 145.176804 130.0 161.042694 142.0 179.055801 514.0 179.781204 146.0 185.512207 117.0 341.109711 652.0 341.364594 171.0 341.571594 125.0 343.198395 88.0 386.321503 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333921 PEPMASS=443.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 102.0342 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2576:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333921 SCANS=12382 59.0135 165.0 71.011299 54.0 89.025803 263.0 119.033997 117.0 125.020401 96.0 161.046906 82.0 179.054306 244.0 299.140808 148.0 323.095886 116.0 341.108612 999.0 383.121307 314.0 443.261108 135.0 443.276215 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333922 PEPMASS=543.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Garbanzol (delta mass: 272.0641 Da; putative annotation: N/A; putative formula: C10H12N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3051:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333922 SCANS=12383 109.028297 78.0 129.2267 59.0 133.028 50.0 136.018402 12.0 137.017807 20.0 147.148193 25.0 153.015396 21.0 165.018799 44.0 224.052597 18.0 225.0522 25.0 243.067001 471.0 269.761597 12.0 270.952789 17.0 271.061707 999.0 273.003113 10.0 326.961792 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333923 PEPMASS=565.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.2676 Da; putative annotation: N/A; putative formula: C22H42OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:4200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333923 SCANS=12384 52.649101 198.0 54.487598 168.0 59.012699 999.0 66.548203 179.0 66.681503 164.0 71.012703 945.0 73.028503 171.0 83.012703 170.0 85.028397 339.0 87.007599 832.0 89.023201 528.0 99.735802 171.0 101.0233 845.0 109.573097 218.0 113.023201 409.0 116.337799 200.0 117.061096 184.0 119.033997 223.0 121.460098 222.0 121.468201 214.0 124.669998 193.0 142.358307 207.0 143.868103 174.0 150.075806 195.0 155.645599 213.0 158.738403 174.0 161.044601 396.0 163.030396 208.0 172.656494 180.0 175.042999 188.0 175.219696 245.0 179.245804 220.0 185.257507 180.0 207.348404 207.0 221.770004 196.0 221.7771 216.0 239.425293 200.0 280.504089 210.0 285.772797 174.0 343.891907 209.0 357.264008 992.0 363.180298 200.0 388.472198 187.0 421.957214 220.0 458.289886 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333924 PEPMASS=343.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucaric acid (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333924 SCANS=12385 54.506401 27.0 59.012699 26.0 63.801399 29.0 70.434097 30.0 78.578796 30.0 85.028503 389.0 98.590698 32.0 103.0028 35.0 109.911499 27.0 111.007797 31.0 115.002602 35.0 121.974403 33.0 129.018005 52.0 133.013199 273.0 147.029007 37.0 154.812897 38.0 191.019104 234.0 203.037399 29.0 205.034607 60.0 209.018799 57.0 209.029694 999.0 217.982697 70.0 223.045395 157.0 245.026901 70.0 270.177704 31.0 275.616302 35.0 303.493103 36.0 303.51181 50.0 317.403992 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333925 PEPMASS=674.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxymorphine (delta mass: 374.1025 Da; putative annotation: N/A; putative formula: C21H18N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep3:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333925 SCANS=12386 73.027901 11.0 78.957497 10.0 79.955597 42.0 80.915199 10.0 80.9636 25.0 96.958504 25.0 124.005898 369.0 209.084702 17.0 299.095398 93.0 300.127106 999.0 301.13031 88.0 673.231628 11.0 674.24408 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333926 PEPMASS=333.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333926 SCANS=12387 59.013699 123.0 65.135498 20.0 68.428703 18.0 70.493401 17.0 71.013603 94.0 72.992996 133.0 73.029198 29.0 75.008499 41.0 75.800598 21.0 84.8386 19.0 85.029404 199.0 89.024399 110.0 89.028999 20.0 90.511597 19.0 92.065201 34.0 95.013702 58.0 96.4198 18.0 99.008598 78.0 101.024101 43.0 103.003601 150.0 113.024399 718.0 113.032501 22.0 113.060699 553.0 117.019302 25.0 119.944 20.0 129.019104 42.0 131.034897 104.0 133.014206 22.0 157.013794 44.0 157.050598 267.0 163.025803 20.0 175.024307 169.0 193.017197 29.0 193.035202 999.0 241.632294 20.0 246.455307 25.0 333.118195 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333927 PEPMASS=419.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 76.0112 Da; putative annotation: N/A; putative formula: CH4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14002:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333927 SCANS=12388 57.135899 26.0 63.283298 25.0 65.2145 25.0 100.161201 25.0 109.028801 76.0 110.552399 30.0 118.378601 28.0 123.044701 41.0 134.037201 129.0 135.043503 28.0 136.016296 77.0 145.029602 51.0 146.037003 92.0 148.016296 45.0 149.024002 32.0 149.060501 58.0 150.031403 127.0 151.039902 60.0 161.0242 90.0 161.061096 41.0 162.0327 70.0 163.039597 51.0 164.047302 113.0 165.055099 218.0 166.026505 39.0 177.019394 60.0 177.054504 37.0 179.071503 88.0 181.050705 157.0 192.043304 90.0 193.050797 47.0 207.065598 46.0 211.061798 35.0 254.059494 224.0 255.066605 71.0 268.072998 39.0 269.082611 507.0 270.091003 105.0 281.083313 41.0 283.098785 38.0 284.107391 116.0 285.113892 31.0 289.923706 28.0 298.085297 76.0 310.086792 59.0 313.107788 168.0 328.09671 74.0 343.119598 999.0 373.130096 479.0 408.422394 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333928 PEPMASS=276.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 83.9615 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:HC_7_B_FrNEG:scan:6286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333928 SCANS=12389 59.013 65.0 59.013199 134.0 59.013401 206.0 59.013599 194.0 59.013802 117.0 71.012604 85.0 71.012901 310.0 71.013199 644.0 71.013496 999.0 71.013802 994.0 71.014099 636.0 71.014297 302.0 71.014603 81.0 72.991997 130.0 72.992302 416.0 72.992599 739.0 72.992897 996.0 72.993202 806.0 72.9935 477.0 72.993797 168.0 75.008202 71.0 75.008499 116.0 75.008797 116.0 85.028603 78.0 85.028999 179.0 85.029297 290.0 85.029701 312.0 85.030098 206.0 85.030502 102.0 89.023499 59.0 89.023903 122.0 89.0243 188.0 89.024696 183.0 89.025101 115.0 101.0243 63.0 103.002998 71.0 103.003502 117.0 103.003998 121.0 103.004402 59.0 113.022797 71.0 113.0233 184.0 113.023903 306.0 113.024498 361.0 113.025002 260.0 113.025597 142.0 193.0327 85.0 193.033997 159.0 193.035202 223.0 193.036499 187.0 193.037796 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333929 PEPMASS=419.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 160.0356 Da; putative annotation: N/A; putative formula: C3N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_cer_1_2:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333929 SCANS=12390 78.9589 252.0 87.007797 25.0 96.969902 95.0 133.041 40.0 138.978394 91.0 180.985199 33.0 220.895294 15.0 222.997101 37.0 223.047394 22.0 241.011093 910.0 259.013611 32.0 259.029114 24.0 267.0242 16.0 286.0495 17.0 331.110199 68.0 401.047699 60.0 419.058289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333930 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 32.0261 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run178:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333930 SCANS=12391 55.018299 15.0 57.034 51.0 59.013199 23.0 71.013397 67.0 72.992599 27.0 75.0084 36.0 83.013496 46.0 84.021301 44.0 85.029198 999.0 87.008499 21.0 89.0242 15.0 99.008698 25.0 101.0243 13.0 103.003899 25.0 111.008797 97.0 115.0037 12.0 117.0382 18.0 129.019699 48.0 133.013702 27.0 135.048706 296.0 143.035202 33.0 145.013794 10.0 147.029999 39.0 173.008896 34.0 191.019897 350.0 223.0457 22.0 223.064606 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333931 PEPMASS=474.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 281.1811 Da; putative annotation: N/A; putative formula: C16H27NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333931 SCANS=12392 53.391499 62.0 59.012501 621.0 59.583199 65.0 71.012299 343.0 72.9916 388.0 73.027802 110.0 75.007202 107.0 76.021202 584.0 85.028 932.0 88.334503 73.0 89.023102 196.0 91.805603 133.0 95.012398 233.0 95.809898 70.0 99.007301 275.0 100.711899 69.0 101.023003 107.0 103.002403 155.0 113.023102 999.0 145.142502 77.0 149.669693 78.0 173.801407 96.0 175.023697 117.0 177.164001 819.0 193.033096 386.0 282.580902 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333932 PEPMASS=615.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 463.2121 Da; putative annotation: N/A; putative formula: C27H25N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-02:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333932 SCANS=12393 66.761398 69.0 86.838501 69.0 112.985703 88.0 114.0625 72.0 120.081902 198.0 121.084999 80.0 128.035294 102.0 134.061096 999.0 135.064804 89.0 138.697296 75.0 144.054703 77.0 148.076797 184.0 152.071503 134.0 163.286499 75.0 178.051193 106.0 198.150604 132.0 249.041306 84.0 271.145599 320.0 299.140289 138.0 333.951813 73.0 356.834686 82.0 387.664215 89.0 565.870178 80.0 593.47522 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333933 PEPMASS=745.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 596.1353 Da; putative annotation: N/A; putative formula: C30H28O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333933 SCANS=12394 57.943001 143.0 59.014 999.0 71.013901 958.0 74.287498 164.0 75.261497 154.0 79.448898 182.0 85.029602 657.0 87.008797 364.0 89.024498 336.0 91.462196 828.0 96.542397 181.0 96.960098 818.0 113.024597 726.0 149.045197 377.0 151.0616 696.0 171.595306 256.0 202.134399 210.0 252.620804 225.0 269.193298 214.0 342.568512 241.0 394.177795 245.0 604.761414 257.0 647.203491 959.0 653.781616 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333934 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-2 (delta mass: 72.588 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:29128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333934 SCANS=12395 151.009003 66.0 178.054703 33.0 184.988602 80.0 200.955093 284.0 202.953705 81.0 255.232498 150.0 366.939392 133.0 426.862305 34.0 484.919098 36.0 532.923096 999.0 533.93219 175.0 534.918518 282.0 542.782104 38.0 543.183716 48.0 545.1875 67.0 571.201111 39.0 608.35083 41.0 608.807312 41.0 609.251892 51.0 611.358215 92.0 611.388184 91.0 616.14978 41.0 617.146118 41.0 626.897583 82.0 626.91272 366.0 628.898621 66.0 645.364197 68.0 648.925903 63.0 649.180786 42.0 649.411194 42.0 650.922791 63.0 651.097229 42.0 659.36792 42.0 663.233521 42.0 663.359009 32.0 664.239929 32.0 665.893982 117.0 679.171509 32.0 679.359314 32.0 680.867981 97.0 680.928772 64.0 682.435486 80.0 683.358582 43.0 684.448608 54.0 684.742371 32.0 685.428406 43.0 688.910217 134.0 690.90979 54.0 695.293213 33.0 696.042114 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333935 PEPMASS=250.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 18.0144 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060081:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333935 SCANS=12396 131.500305 13.0 131.523697 11.0 134.047104 595.0 188.057693 51.0 206.049393 11.0 206.067993 35.0 214.037094 19.0 232.047302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333936 PEPMASS=685.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309384 DIBOA + O-Hex (delta mass: 343.0801 Da; putative annotation: N/A; putative formula: C10H24N3O2P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_GC3_01_8316:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333936 SCANS=12397 124.039703 76.0 134.021896 22.0 152.034607 99.0 162.019302 72.0 180.029297 999.0 220.750107 12.0 342.081207 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333937 PEPMASS=697.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 370.0843 Da; putative annotation: N/A; putative formula: C16H22N2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:10782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333937 SCANS=12398 53.6096 74.0 54.842201 76.0 59.013 165.0 71.013 131.0 81.615898 82.0 83.049698 458.0 85.456398 96.0 89.023903 221.0 101.0606 90.0 108.110497 95.0 109.029198 186.0 109.722504 89.0 109.984802 100.0 119.344299 98.0 120.156601 94.0 121.029198 536.0 123.0662 80.0 125.4869 88.0 133.629593 87.0 138.672897 87.0 147.045197 116.0 150.588898 81.0 150.732101 94.0 156.8237 86.0 177.291595 92.0 179.056396 86.0 188.313599 104.0 205.0867 999.0 206.090897 129.0 225.816498 90.0 227.069 401.0 228.072906 107.0 235.439102 84.0 242.814102 94.0 246.086395 98.0 325.633301 88.0 327.12381 737.0 327.218689 125.0 341.107788 116.0 349.105804 682.0 350.109497 170.0 394.519409 101.0 481.990509 104.0 529.30072 94.0 540.063599 95.0 599.723572 101.0 655.505615 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333938 PEPMASS=1205.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1030.7449 Da; putative annotation: N/A; putative formula: C61H94N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333938 SCANS=12399 59.012402 339.0 63.278198 53.0 64.165398 54.0 70.341499 61.0 71.012199 233.0 75.007301 348.0 85.028 660.0 87.007401 106.0 89.022499 70.0 95.012398 171.0 99.007301 233.0 104.099403 67.0 113.023003 999.0 117.017899 118.0 126.241203 62.0 129.0177 114.0 149.059402 574.0 151.482605 58.0 154.912292 66.0 175.024094 210.0 276.081207 66.0 372.92041 70.0 400.335693 95.0 415.3573 153.0 591.388489 304.0 864.31543 72.0 886.189209 83.0 1203.525146 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333939 PEPMASS=503.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 306.0958 Da; putative annotation: N/A; putative formula: C15H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333939 SCANS=12400 99.047203 39.0 123.0056 108.0 138.034302 148.0 153.054092 120.0 166.998306 89.0 182.020706 460.0 197.044098 999.0 205.966904 52.0 220.056702 75.0 220.064697 43.0 221.0625 70.0 225.139999 43.0 236.026505 78.0 239.0634 45.0 239.107101 45.0 242.967606 67.0 245.113297 56.0 264.028992 129.0 267.094299 47.0 281.06369 48.0 295.032715 50.0 313.997406 102.0 325.160492 39.0 325.221313 52.0 333.076111 92.0 335.097198 86.0 341.088287 80.0 341.185303 107.0 343.146698 107.0 345.160187 40.0 352.171692 95.0 359.096008 287.0 359.109314 41.0 377.07309 56.0 379.074188 91.0 388.205902 156.0 393.147888 129.0 397.209106 115.0 401.103607 188.0 424.189392 45.0 440.183685 45.0 441.120514 227.0 441.2258 45.0 459.244598 93.0 485.165894 64.0 485.215607 143.0 503.142395 210.0 503.193512 243.0 503.237793 428.0 503.263214 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333940 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 194.3963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S056:scan:10552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333940 SCANS=12401 108.045502 14.0 109.043098 71.0 111.012199 21.0 111.0448 110.0 113.024399 22.0 120.041801 15.0 127.051399 247.0 128.035004 104.0 144.047104 131.0 145.060104 230.0 146.059204 25.0 154.048401 163.0 155.047897 38.0 169.071198 13.0 170.076096 27.0 180.023895 46.0 182.048401 18.0 195.0522 105.0 197.069 680.0 198.067505 162.0 263.103394 999.0 264.105713 167.0 283.078613 68.0 451.093811 43.0 451.12381 43.0 451.153809 43.0 452.180603 43.0 456.171509 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333941 PEPMASS=500.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 67.9837 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8287:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333941 SCANS=12402 84.0681 35.0 124.401901 83.0 135.043594 123.0 177.042099 999.0 231.069305 113.0 281.218506 42.0 304.096588 146.0 332.071014 61.0 333.721802 41.0 358.143311 107.0 363.0979 169.0 404.175415 64.0 432.169098 663.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333942 PEPMASS=182.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 71.9855 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333942 SCANS=12403 40.019699 17.0 41.998199 134.0 44.014301 209.0 44.997799 52.0 79.027199 31.0 80.036903 57.0 81.045097 343.0 93.045303 236.0 108.053596 12.0 109.736198 12.0 110.072197 999.0 118.042397 15.0 120.056 64.0 136.051498 23.0 137.031204 50.0 138.066498 355.0 153.589294 19.0 154.061295 426.0 164.043594 40.0 167.0298 15.0 182.055801 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333943 PEPMASS=818.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-22:4/16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_2:scan:5787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333943 SCANS=12404 202.078796 31.0 287.274811 15.0 331.264587 999.0 332.268494 19.0 418.272888 38.0 436.283813 123.0 750.543701 465.0 751.547729 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333944 PEPMASS=1043.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 882.2633 Da; putative annotation: N/A; putative formula: C35H67O9P5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333944 SCANS=12405 71.014 708.0 73.029701 196.0 81.545403 35.0 83.014297 53.0 85.029701 39.0 87.0093 43.0 89.025002 524.0 95.014801 49.0 97.030502 300.0 101.025398 999.0 113.025803 488.0 119.036003 229.0 121.4674 41.0 125.0252 60.0 130.652298 37.0 131.035599 55.0 143.034805 294.0 161.044403 899.0 179.054398 540.0 192.017899 44.0 221.065704 434.0 307.456909 42.0 341.109985 206.0 383.119385 345.0 425.131287 73.0 440.85199 62.0 503.165588 95.0 539.138916 800.0 912.064514 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333945 PEPMASS=559.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 83.9619 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333945 SCANS=12406 82.954697 999.0 86.025299 10.0 98.025902 16.0 110.026001 377.0 169.096695 71.0 193.096497 107.0 229.118896 172.0 253.119598 632.0 255.099106 41.0 309.858398 11.0 415.222595 38.0 439.220093 329.0 475.241211 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333946 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 84.0211 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333946 SCANS=12407 55.017502 98.0 57.033298 135.0 57.694698 20.0 58.0047 36.0 58.895302 29.0 59.0126 471.0 70.468803 64.0 71.012497 699.0 72.991798 37.0 73.028198 125.0 83.012497 79.0 84.658699 22.0 85.028297 238.0 87.007599 48.0 89.023003 99.0 92.0494 95.0 95.012497 46.0 96.781303 25.0 97.028297 88.0 99.007202 51.0 99.044098 35.0 101.023102 316.0 113.023003 118.0 119.033501 197.0 120.5448 22.0 141.054001 72.0 143.033798 32.0 163.349899 25.0 221.128693 58.0 263.077209 999.0 263.105713 47.0 263.139191 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333947 PEPMASS=443.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU026053 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333947 SCANS=12408 50.662498 129.0 78.847397 153.0 79.9571 989.0 80.964996 237.0 98.197998 146.0 137.035202 197.0 168.264496 134.0 182.037399 292.0 198.913193 154.0 200.048096 276.0 211.039597 683.0 212.047806 136.0 213.625504 173.0 227.071396 997.0 228.042999 803.0 228.980896 302.0 263.001587 244.0 264.010498 172.0 290.997314 470.0 307.027405 999.0 312.97879 400.0 330.975891 191.0 390.6362 138.0 406.504303 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333948 PEPMASS=409.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 188.1352 Da; putative annotation: N/A; putative formula: C9H20N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:7493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333948 SCANS=12409 55.181801 43.0 68.030098 43.0 69.034103 489.0 71.049797 999.0 71.479401 47.0 74.914398 42.0 77.634903 49.0 91.850899 51.0 108.539497 48.0 121.021896 64.0 121.029602 664.0 134.037506 221.0 145.127502 47.0 147.008606 122.0 149.097397 255.0 177.092697 267.0 220.080307 74.0 221.082397 517.0 248.576401 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333949 PEPMASS=157.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 8.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:5151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333949 SCANS=12410 57.033298 107.0 58.0284 153.0 59.012501 999.0 69.033203 36.0 71.012497 169.0 71.048897 46.0 72.007797 30.0 72.991798 99.0 73.028099 64.0 74.0233 37.0 75.007401 541.0 79.956001 58.0 82.028297 32.0 83.049004 38.0 84.044098 181.0 85.028099 116.0 86.059799 43.0 87.007401 52.0 89.023003 55.0 98.023499 43.0 100.039101 41.0 100.075203 39.0 101.023102 36.0 102.054604 114.0 107.035698 172.0 111.0802 491.0 112.0392 51.0 112.050499 60.0 112.083504 45.0 113.022903 49.0 114.054901 31.0 118.028297 40.0 121.028099 109.0 126.055 57.0 128.070404 190.0 129.090897 127.0 131.033798 73.0 140.045502 46.0 143.034103 34.0 144.044693 35.0 146.023697 43.0 147.044205 108.0 147.065002 42.0 148.061798 149.0 149.044403 261.0 150.055603 118.0 154.0168 141.0 154.946304 231.0 155.945404 33.0 156.065399 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333950 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 266.1 Da; putative annotation: N/A; putative formula: C10H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333950 SCANS=12411 55.315701 149.0 58.0051 156.0 59.013199 773.0 61.056198 173.0 71.013298 902.0 72.992599 182.0 73.028801 176.0 85.010101 157.0 85.028999 575.0 87.0084 999.0 89.023903 623.0 97.029099 229.0 98.964996 178.0 101.0242 332.0 105.624496 180.0 113.0242 270.0 113.395203 148.0 119.034897 265.0 161.044907 363.0 162.695007 173.0 179.055405 228.0 235.081894 732.0 265.418793 173.0 288.515411 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333951 PEPMASS=607.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 428.3305 Da; putative annotation: N/A; putative formula: C29H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097073_n:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333951 SCANS=12412 55.3932 119.0 59.012299 648.0 62.911201 130.0 65.266701 133.0 71.012398 434.0 72.991501 358.0 78.957603 241.0 89.023003 999.0 100.701698 154.0 101.023201 368.0 112.984299 200.0 119.033897 241.0 120.473198 135.0 125.095901 145.0 142.964096 142.0 152.331604 155.0 161.044296 224.0 171.101501 167.0 179.056198 208.0 295.228394 187.0 439.712189 215.0 522.62793 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333952 PEPMASS=502.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 323.2459 Da; putative annotation: N/A; putative formula: C19H33NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096921_n:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333952 SCANS=12413 59.012199 803.0 66.5485 182.0 71.012199 927.0 89.022903 548.0 99.0075 280.0 101.022903 999.0 107.308899 215.0 113.023201 386.0 116.769096 204.0 122.868599 256.0 125.095299 287.0 132.760696 249.0 142.341904 217.0 161.044998 649.0 294.190887 263.0 295.773804 227.0 314.085999 249.0 352.471191 210.0 354.189392 220.0 427.180206 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333953 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 72.0214 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333953 SCANS=12414 59.012798 156.0 62.7677 11.0 71.012802 136.0 73.028397 13.0 85.028702 14.0 87.007797 81.0 89.023399 959.0 92.926903 63.0 96.968597 31.0 101.023399 114.0 103.0028 11.0 113.023598 65.0 119.033997 111.0 120.953903 11.0 122.951302 13.0 131.0009 12.0 131.033997 40.0 143.0345 35.0 146.969803 13.0 149.044403 12.0 161.044495 23.0 164.944595 56.0 166.9422 121.0 179.055099 28.0 182.946396 11.0 205.027695 20.0 222.934006 11.0 232.950897 18.0 233.066895 15.0 250.930099 27.0 251.077194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333954 PEPMASS=501.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 242.0194 Da; putative annotation: D-myo-Inositol-4-phosphate; putative formula: C6H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333954 SCANS=12415 78.958801 67.0 96.964897 56.0 158.926605 72.0 224.003601 85.0 241.019394 181.0 259.022491 999.0 338.979614 140.0 403.074402 191.0 501.055389 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333955 PEPMASS=1005.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4R,5R,6S)-6-[(6E)-3,7-dimethyl-8-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,6-dien-3-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-(hydroxymethyl)oxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (delta mass: 166.0991 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_19:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333955 SCANS=12416 55.735298 19.0 57.0331 75.0 58.388199 16.0 59.012402 166.0 59.2155 18.0 69.033096 108.0 71.012398 338.0 71.048798 35.0 73.028 84.0 83.012604 25.0 84.599297 21.0 85.028198 136.0 89.023102 142.0 95.012604 62.0 99.0075 61.0 101.022903 224.0 108.0578 22.0 110.892799 22.0 113.023201 391.0 113.0597 34.0 114.481903 18.0 119.0336 48.0 121.100899 154.0 125.0242 34.0 127.074699 35.0 132.062103 22.0 132.631302 24.0 137.059906 27.0 139.111603 510.0 143.034103 29.0 144.794601 19.0 161.0448 57.0 163.111496 21.0 164.772293 21.0 165.090897 151.0 167.106796 98.0 183.1017 999.0 197.117905 46.0 267.075409 22.0 327.145111 350.0 345.155792 125.0 511.256805 103.0 618.63562 26.0 693.729309 26.0 958.270508 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333956 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 324.1073 Da; putative annotation: D-(+)-TREHALOSE; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:6238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333956 SCANS=12417 59.015701 61.0 61.984501 110.0 71.011299 39.0 89.023003 254.0 98.999702 39.0 101.022202 149.0 107.027603 61.0 113.025398 77.0 115.033401 22.0 119.031898 99.0 131.034698 22.0 141.015305 121.0 143.028503 61.0 149.035202 39.0 159.012405 22.0 161.046295 99.0 167.034698 22.0 174.990402 61.0 179.053604 795.0 203.052002 22.0 216.044296 22.0 216.9832 22.0 221.061905 210.0 240.963501 61.0 242.976898 22.0 246.971603 22.0 256.987915 77.0 281.087311 39.0 297.023193 22.0 300.933197 22.0 303.036011 22.0 312.034088 22.0 322.9823 39.0 339.018097 39.0 341.104401 77.0 354.973511 22.0 358.900513 22.0 360.878815 77.0 364.889313 22.0 365.117493 22.0 381.932495 22.0 383.119904 999.0 384.108093 39.0 402.885895 39.0 423.874908 39.0 424.853485 39.0 442.879303 22.0 466.877686 39.0 503.111511 61.0 503.269196 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333957 PEPMASS=489.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 308.0894 Da; putative annotation: Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691); putative formula: C15H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333957 SCANS=12418 59.0103 11.0 59.013199 178.0 71.013397 23.0 85.028999 10.0 95.049896 12.0 109.029297 83.0 109.065697 48.0 117.034599 198.0 119.050102 163.0 121.029404 82.0 135.045197 71.0 137.060699 374.0 145.029495 999.0 163.0401 54.0 181.050598 522.0 307.082214 374.0 325.092712 11.0 343.103394 314.0 489.140015 298.0 489.263794 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333958 PEPMASS=367.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0276 Da; putative annotation: Massbank:PR100877 Mucic acid|MTPA|Galactarate|D-Galactaric acid|Tetrahydroxyadipic acid|Saccharolactic acid|Tetrahydroxyhexanedioic acid|2,3,4,5-Tetrahydroxyadipic Acid; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333958 SCANS=12419 57.0341 206.0 59.013401 175.0 71.013199 57.0 73.029297 151.0 83.013702 18.0 85.029099 874.0 85.035004 10.0 87.008499 999.0 95.014 30.0 103.003601 49.0 103.040298 59.0 111.009804 27.0 113.024803 42.0 115.003899 99.0 129.020096 779.0 147.031097 28.0 157.014099 83.0 173.009003 20.0 175.024902 187.0 191.020905 339.0 209.029999 133.0 349.044891 41.0 367.051605 165.0 367.105713 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333959 PEPMASS=301.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 124.0158 Da; putative annotation: Kojic Acid; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:2690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333959 SCANS=12420 50.903099 62.0 51.303799 69.0 54.351501 61.0 55.018902 86.0 57.0345 160.0 59.013699 660.0 68.998398 97.0 71.014 583.0 72.993301 115.0 75.008904 179.0 85.029999 404.0 87.0093 214.0 89.025597 82.0 95.014702 263.0 96.961304 89.0 97.030502 155.0 99.009903 211.0 104.195503 85.0 113.025803 240.0 120.178497 101.0 120.264297 83.0 123.010101 298.0 125.025703 369.0 132.582504 84.0 138.033203 141.0 142.529007 82.0 145.366806 79.0 147.624893 86.0 167.794998 93.0 178.159103 80.0 222.177704 79.0 242.050201 79.0 301.056488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333960 PEPMASS=395.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.0987 Da; putative annotation: N/A; putative formula: C7H15N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333960 SCANS=12421 59.013599 113.0 71.013702 77.0 72.993202 163.0 72.996399 30.0 73.029297 40.0 75.008698 120.0 83.141701 31.0 85.029503 256.0 89.0243 77.0 95.013702 77.0 96.959999 47.0 97.8545 31.0 101.024498 57.0 103.0037 95.0 106.2994 29.0 113.024399 942.0 115.0037 33.0 117.829201 31.0 129.019897 35.0 131.0354 95.0 133.014297 77.0 150.960495 32.0 157.014893 52.0 166.617203 31.0 175.024597 168.0 175.112793 473.0 184.674606 31.0 193.0354 369.0 201.061401 30.0 226.188507 29.0 327.145203 999.0 395.153412 68.0 395.190704 365.0 395.242493 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333961 PEPMASS=549.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Docynicaside A (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333961 SCANS=12422 51.622002 72.0 54.601898 57.0 59.012299 75.0 68.659599 142.0 71.012299 236.0 74.215599 61.0 89.023003 204.0 101.023003 206.0 113.023201 169.0 149.044403 87.0 161.044693 152.0 173.723007 57.0 184.988098 68.0 191.056198 86.0 200.503494 70.0 235.980392 59.0 352.351807 72.0 371.208191 351.0 387.14389 110.0 431.746613 69.0 503.250702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333962 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 172.1098 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_7RF6769_NEG:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333962 SCANS=12423 58.0047 60.0 59.012501 696.0 68.678902 23.0 71.012497 528.0 72.991798 89.0 73.028397 14.0 75.007401 12.0 83.012604 26.0 85.028 14.0 87.0075 37.0 89.023003 875.0 95.012901 11.0 101.023102 999.0 113.023102 144.0 119.033699 927.0 131.033798 24.0 143.033997 36.0 149.044693 16.0 161.044205 26.0 179.055099 38.0 260.982086 13.0 261.056702 68.0 261.134186 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333963 PEPMASS=386.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 193.1075 Da; putative annotation: N/A; putative formula: C7H11N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:10543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333963 SCANS=12424 41.255901 93.0 44.773701 72.0 59.014198 315.0 71.014297 111.0 72.9935 288.0 85.029503 105.0 89.0243 121.0 103.004501 119.0 113.024902 265.0 121.195999 87.0 131.034607 119.0 193.035797 999.0 199.994507 74.0 222.003799 79.0 250.963806 78.0 265.713409 76.0 279.550507 70.0 286.065887 80.0 364.007507 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333964 PEPMASS=549.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclocurcumin (delta mass: 182.0786 Da; putative annotation: N/A; putative formula: C10H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333964 SCANS=12425 59.0131 261.0 59.307701 69.0 60.973 68.0 61.528801 74.0 71.013199 139.0 72.284302 69.0 83.049698 419.0 85.029099 78.0 86.130203 76.0 89.024002 226.0 113.024399 88.0 115.5308 75.0 121.029297 455.0 125.024399 264.0 128.661102 71.0 135.045502 72.0 137.024399 105.0 139.003998 92.0 145.029404 145.0 146.051193 72.0 149.045898 81.0 161.024307 423.0 165.056396 89.0 169.014206 396.0 175.039902 107.0 187.040604 122.0 193.050598 89.0 201.055206 121.0 205.086594 694.0 219.066193 146.0 224.584702 81.0 245.081802 172.0 276.024689 84.0 277.10849 184.0 284.694092 80.0 300.998993 178.0 303.0271 90.0 307.024414 97.0 307.31369 100.0 339.123901 162.0 340.095306 224.0 345.133301 86.0 348.369507 92.0 355.118408 620.0 367.082611 108.0 367.117615 308.0 399.144592 999.0 400.148712 308.0 401.963196 100.0 407.329498 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333965 PEPMASS=537.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 386.3023 Da; putative annotation: N/A; putative formula: C19H34N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:12523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333965 SCANS=12426 59.013199 433.0 66.010902 169.0 71.013199 999.0 73.028999 350.0 74.145599 165.0 74.636299 166.0 74.6595 190.0 85.028999 415.0 89.024101 294.0 101.024399 902.0 111.7845 194.0 112.985802 743.0 113.024597 888.0 142.553406 180.0 151.070999 214.0 151.594299 196.0 156.687698 190.0 161.0457 612.0 226.659103 175.0 227.033096 197.0 300.998993 197.0 461.990601 233.0 491.359406 485.0 492.362213 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333966 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 284.1986 Da; putative annotation: N/A; putative formula: C16H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:11056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333966 SCANS=12427 55.0182 28.0 57.033798 19.0 59.013199 493.0 60.016499 19.0 71.013298 759.0 72.016602 20.0 73.028999 248.0 78.958603 49.0 83.013496 95.0 83.049797 65.0 85.029099 249.0 87.008499 39.0 87.0448 22.0 89.024101 767.0 90.027397 23.0 91.911903 21.0 91.914703 24.0 95.013496 26.0 99.008598 100.0 101.0243 999.0 102.027702 29.0 112.985703 19.0 113.020401 23.0 113.024399 491.0 114.027802 29.0 119.034897 317.0 120.0383 16.0 121.029404 37.0 125.024399 17.0 131.034805 52.0 143.035004 123.0 146.938797 18.0 149.0457 28.0 159.029694 82.0 160.033401 14.0 161.045395 471.0 161.0522 22.0 162.048996 40.0 174.9561 36.0 179.055893 136.0 189.091904 92.0 190.928406 16.0 255.196396 71.0 311.128296 57.0 325.203186 20.0 343.212799 28.0 417.220612 15.0 417.249207 559.0 418.252686 147.0 463.254486 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333967 PEPMASS=421.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.1061 Da; putative annotation: N/A; putative formula: C16H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D12:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333967 SCANS=12428 51.401699 22.0 53.070999 21.0 59.0107 25.0 59.013199 163.0 59.015701 26.0 67.989998 25.0 71.013397 397.0 73.029099 190.0 78.6465 25.0 85.029099 179.0 89.0243 92.0 97.0298 47.0 99.008904 61.0 101.0243 559.0 113.024498 247.0 125.024498 55.0 131.035202 326.0 137.024597 32.0 143.034698 30.0 146.220703 28.0 159.030502 73.0 161.045807 546.0 180.919601 29.0 190.317398 28.0 191.8871 34.0 197.045898 110.0 245.081207 66.0 245.162796 25.0 269.103302 999.0 289.072113 188.0 400.764313 32.0 401.146088 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333968 PEPMASS=597.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 428.2411 Da; putative annotation: N/A; putative formula: C22H36O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run169:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333968 SCANS=12429 93.034599 18.0 112.985703 25.0 117.034599 23.0 135.045197 47.0 137.024704 13.0 145.029404 13.0 147.9077 14.0 147.916107 23.0 147.925903 19.0 147.934494 14.0 147.944305 11.0 151.0401 999.0 151.050598 18.0 153.019394 27.0 161.024506 27.0 168.042801 22.0 173.499893 11.0 180.042892 33.0 181.050598 28.0 192.042999 35.0 201.071198 10.0 202.078796 330.0 202.095901 86.0 202.100601 47.0 207.066299 88.0 208.074005 29.0 329.233398 63.0 341.140198 15.0 399.239807 18.0 475.139404 12.0 551.167725 20.0 551.286377 684.0 569.181824 11.0 579.177002 12.0 579.223389 219.0 597.17688 128.0 597.233398 203.0 597.291016 654.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333969 PEPMASS=846.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 697.2118 Da; putative annotation: N/A; putative formula: C31H23N17O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333969 SCANS=12430 59.012699 210.0 62.862099 114.0 71.012802 361.0 77.759697 103.0 78.958199 123.0 85.028397 164.0 88.216003 113.0 89.023399 999.0 101.023499 340.0 113.023201 341.0 113.2089 112.0 114.821297 126.0 128.034302 325.0 131.034103 305.0 141.170197 112.0 149.045105 174.0 162.623993 107.0 251.838196 135.0 306.202698 261.0 353.327911 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333970 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-1-E220_IR002_057:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333970 SCANS=12431 55.0173 156.0 55.923 114.0 57.880299 99.0 58.813599 112.0 59.012199 980.0 59.163898 127.0 63.865002 119.0 71.012199 999.0 73.027802 277.0 78.889397 138.0 85.027802 253.0 90.997902 133.0 98.463402 121.0 101.022697 857.0 113.022499 243.0 119.775497 126.0 128.281494 137.0 147.844894 130.0 161.043503 156.0 222.763794 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333971 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 208.1461 Da; putative annotation: N/A; putative formula: C13H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H7:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333971 SCANS=12432 54.312901 124.0 56.074902 131.0 57.033699 205.0 59.013199 999.0 71.013298 769.0 73.028999 333.0 74.228203 148.0 75.008301 268.0 83.013603 218.0 83.049797 190.0 85.028999 503.0 87.008598 181.0 89.0243 251.0 95.014198 188.0 97.029404 216.0 99.008904 400.0 99.044701 271.0 101.0242 865.0 113.024696 539.0 113.096901 154.0 115.076599 230.0 125.060799 317.0 125.096901 392.0 141.092194 341.0 142.954895 163.0 145.050903 207.0 155.108002 182.0 158.471893 174.0 161.0466 248.0 169.085999 192.0 171.1026 342.0 173.082108 180.0 185.118195 199.0 187.098007 460.0 201.113403 339.0 240.0914 228.0 353.194885 184.0 371.114807 267.0 371.168091 183.0 371.207306 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333972 PEPMASS=474.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Moupinamide (delta mass: 162.0668 Da; putative annotation: N/A; putative formula: C4H11N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333972 SCANS=12433 101.024101 41.0 134.039093 72.0 134.658997 38.0 135.043304 99.0 135.165695 38.0 135.616501 37.0 137.288605 31.0 146.144501 46.0 147.981201 49.0 148.053101 554.0 148.123993 38.0 148.242798 53.0 148.456802 35.0 149.054306 69.0 149.212997 29.0 149.847 30.0 150.056107 59.0 178.050095 259.0 178.582199 26.0 178.817093 27.0 179.055298 93.0 190.054306 69.0 190.407593 27.0 190.909897 46.0 200.033905 79.0 238.568695 30.0 239.099197 60.0 249.078094 60.0 253.086395 83.0 253.558502 38.0 269.047089 82.0 285.041107 68.0 290.94809 39.0 296.092987 61.0 297.1008 393.0 311.895599 72.0 311.949493 27.0 312.048889 52.0 312.12439 999.0 312.152008 26.0 312.500397 34.0 312.842499 31.0 312.955811 48.0 313.067505 34.0 313.129211 174.0 313.172211 44.0 313.931793 27.0 389.446411 44.0 394.931885 30.0 472.447693 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333973 PEPMASS=172.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 62.0352 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:3802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333973 SCANS=12434 66.032799 107.0 66.033302 371.0 66.033897 697.0 66.034401 999.0 66.034897 876.0 66.0354 533.0 66.035896 216.0 84.042801 75.0 84.043602 268.0 84.044296 556.0 84.044998 861.0 84.045799 857.0 84.046501 550.0 84.047203 261.0 84.047997 70.0 110.021797 135.0 110.022903 323.0 110.024002 528.0 110.025101 577.0 110.026199 388.0 110.027298 196.0 126.054001 76.0 126.055298 126.0 126.056602 123.0 128.069305 131.0 128.070694 213.0 128.072098 217.0 128.073395 140.0 128.074799 67.0 130.0849 140.0 130.086304 239.0 130.087708 300.0 130.089096 223.0 130.0905 124.0 154.010803 170.0 154.012604 319.0 154.014404 456.0 154.016205 396.0 154.018005 237.0 154.019897 90.0 172.055801 133.0 172.057907 325.0 172.060104 533.0 172.062195 587.0 172.064407 400.0 172.066498 208.0 172.094498 79.0 172.096695 131.0 172.098801 153.0 172.100998 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333974 PEPMASS=429.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gly-Leu (delta mass: 129.0584 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:42_b3t3_double_KO:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333974 SCANS=12435 86.801804 30.0 89.913902 35.0 116.049698 153.0 129.102707 64.0 130.086395 999.0 143.118607 285.0 169.097702 190.0 219.798706 30.0 255.150208 50.0 256.2034 423.0 300.193695 207.0 429.249207 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333975 PEPMASS=371.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 162.1481 Da; putative annotation: N/A; putative formula: C2H14N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333975 SCANS=12436 65.002899 77.0 71.013397 65.0 74.023697 114.0 74.0243 172.0 74.024902 163.0 74.025497 102.0 81.033203 107.0 81.033897 179.0 81.034599 213.0 81.035301 152.0 81.035896 83.0 87.055397 80.0 87.056099 118.0 87.0569 108.0 87.057701 67.0 121.028702 93.0 121.0299 101.0 121.031197 67.0 123.079903 63.0 123.0812 97.0 123.082497 93.0 125.022903 82.0 125.0242 112.0 125.025497 92.0 125.058701 122.0 125.060097 193.0 125.061401 199.0 125.062698 130.0 125.064003 65.0 127.050598 64.0 127.051903 68.0 130.085999 64.0 130.087494 74.0 143.119995 65.0 165.087708 162.0 165.089798 299.0 165.091797 419.0 165.093796 358.0 165.095795 217.0 165.097794 88.0 209.071899 77.0 209.074799 285.0 209.077698 613.0 209.080505 967.0 209.083405 999.0 209.086304 657.0 209.089096 328.0 209.091995 97.0 371.224487 67.0 371.231201 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333976 PEPMASS=253.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 88.0614 Da; putative annotation: N/A; putative formula: C3H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2104468_NEG:scan:4097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333976 SCANS=12437 59.013401 18.0 109.065903 10.0 121.029503 11.0 135.045395 271.0 137.060898 36.0 147.045303 22.0 149.024399 12.0 150.032303 62.0 165.055893 999.0 165.128403 33.0 179.0354 12.0 181.050903 41.0 191.035294 47.0 191.107895 21.0 209.045807 70.0 209.1185 62.0 227.055893 27.0 253.035995 116.0 253.072998 13.0 253.108704 78.0 253.144897 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333977 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333977 SCANS=12438 57.034599 12.0 59.0075 15.0 59.010899 33.0 59.013901 999.0 59.016399 12.0 59.016998 15.0 61.715698 11.0 64.350899 11.0 68.664101 13.0 69.716202 11.0 71.009903 23.0 71.013901 504.0 75.6604 12.0 83.013603 14.0 85.029404 62.0 89.024498 473.0 91.461304 69.0 95.013802 22.0 101.024498 165.0 113.024597 135.0 119.035004 151.0 121.066101 29.0 125.8069 16.0 137.097198 36.0 143.035202 21.0 151.881104 14.0 177.5177 14.0 179.056305 38.0 239.502899 14.0 293.533295 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333978 PEPMASS=281.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 89.8757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333978 SCANS=12439 60.677799 35.0 72.141502 33.0 72.992599 52.0 73.029198 999.0 74.0326 235.0 78.9188 92.0 81.384201 37.0 96.960098 64.0 106.743896 42.0 120.044098 32.0 121.633102 38.0 142.030197 36.0 177.726898 37.0 189.297302 38.0 192.111099 290.0 193.961304 61.0 214.361893 43.0 235.973099 70.0 238.088699 72.0 249.951797 81.0 272.272614 38.0 278.824585 41.0 281.248688 275.0 282.145508 39.0 282.253113 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333979 PEPMASS=459.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 239.0569 Da; putative annotation: N/A; putative formula: C8H18NOPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_6_HILICneg:scan:11680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333979 SCANS=12440 47.185101 51.0 55.0191 192.0 58.030102 170.0 59.014 284.0 83.014 308.0 89.024803 56.0 100.040802 205.0 101.024902 147.0 119.035698 138.0 136.429001 42.0 142.051407 999.0 142.070206 49.0 202.073196 294.0 220.083801 164.0 338.554901 48.0 442.984711 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333980 PEPMASS=362.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 133.0918 Da; putative annotation: N/A; putative formula: C9H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333980 SCANS=12441 78.958702 766.0 96.969902 91.0 133.015793 68.0 138.977798 17.0 150.042297 127.0 150.979797 23.0 192.993103 15.0 211.000793 342.0 319.050812 11.0 362.050812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333981 PEPMASS=759.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 418.1258 Da; putative annotation: N/A; putative formula: C15H23N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2li_neg:scan:11169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333981 SCANS=12442 71.012703 88.0 75.007698 68.0 89.023399 185.0 92.218498 514.0 101.023697 93.0 119.034401 64.0 129.778 59.0 140.0112 72.0 161.044098 89.0 174.600403 87.0 179.054794 229.0 181.658493 64.0 192.387894 56.0 269.897186 68.0 281.246307 846.0 282.249908 534.0 297.277496 732.0 298.281403 553.0 341.10611 999.0 739.996277 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333982 PEPMASS=180.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALICYLAMIDE (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333982 SCANS=12443 57.033199 56.0 59.012402 42.0 66.919502 31.0 79.516899 45.0 93.033302 75.0 107.049202 50.0 108.0205 177.0 108.044197 133.0 109.028297 58.0 115.186302 38.0 136.039398 999.0 137.042694 56.0 148.420395 38.0 180.031403 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333983 PEPMASS=445.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 283.9845 Da; putative annotation: N/A; putative formula: C10H9N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333983 SCANS=12444 71.012604 763.0 72.991898 133.0 73.028297 171.0 83.012703 123.0 83.048897 62.0 85.028397 248.0 87.007401 82.0 88.0392 117.0 89.0233 668.0 95.012604 31.0 96.959 87.0 99.007797 154.0 99.924698 116.0 101.023201 999.0 102.026497 76.0 103.038902 35.0 103.919296 169.0 104.927002 156.0 111.0438 55.0 113.023399 414.0 119.033798 367.0 125.023201 56.0 128.034393 114.0 131.033798 30.0 139.038696 95.0 143.033707 83.0 144.958099 36.0 152.009995 76.0 153.018494 267.0 159.0289 73.0 161.0448 463.0 183.029297 410.0 218.102707 124.0 225.0867 32.0 235.964005 68.0 236.969498 56.0 250.986801 33.0 251.115402 128.0 265.129395 384.0 266.133392 112.0 331.080505 103.0 353.019806 434.0 354.022797 82.0 363.030212 156.0 397.171906 242.0 398.174805 68.0 399.173309 31.0 443.193115 505.0 444.19519 228.0 445.195801 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333984 PEPMASS=1153.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 488.1797 Da; putative annotation: N/A; putative formula: C24H28N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333984 SCANS=12445 51.244999 26.0 53.384899 30.0 55.944099 26.0 59.014198 114.0 60.625301 32.0 71.014198 320.0 78.1567 27.0 85.0298 196.0 87.008904 63.0 89.024696 264.0 95.014297 116.0 96.960197 215.0 101.024902 111.0 113.024803 999.0 119.035698 120.0 119.131401 31.0 125.025101 71.0 143.036102 103.0 161.046204 264.0 179.057404 129.0 180.035004 31.0 181.072495 88.0 283.564087 29.0 287.0672 33.0 290.487488 28.0 298.530609 29.0 328.317108 31.0 343.124298 166.0 505.180115 200.0 667.235413 196.0 829.280029 99.0 833.58252 32.0 1153.382202 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333985 PEPMASS=1403.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-penta-O-galloyl-glucose (delta mass: 464.0928 Da; putative annotation: N/A; putative formula: C25H20O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333985 SCANS=12446 122.557602 16.0 122.632202 15.0 123.007896 49.0 124.015701 32.0 125.023201 115.0 140.835602 17.0 147.055603 17.0 161.022903 28.0 166.997101 77.0 168.005707 41.0 169.013 380.0 173.509003 19.0 173.534897 171.0 173.585205 18.0 193.012299 26.0 196.601105 24.0 211.021805 21.0 217.050797 30.0 232.225296 23.0 235.0224 28.0 261.038086 27.0 271.021301 41.0 277.033997 49.0 279.050598 30.0 286.133911 22.0 287.053589 31.0 295.043915 48.0 300.025604 64.0 301.032013 53.0 312.451294 24.0 316.020905 138.0 317.026794 66.0 394.842407 29.0 431.059906 69.0 447.053986 67.0 463.08609 328.0 464.095398 56.0 465.066101 72.0 537.091919 22.0 599.067078 44.0 601.075928 36.0 617.074524 169.0 618.077087 25.0 769.08667 299.0 770.081787 51.0 787.097778 40.0 939.108398 999.0 940.110413 231.0 940.320984 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333986 PEPMASS=336.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 226.1572 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H3_128:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333986 SCANS=12447 55.399899 14.0 60.354099 13.0 65.126801 13.0 67.029404 33.0 68.947098 12.0 74.846802 12.0 76.652298 12.0 77.739304 12.0 78.471703 12.0 80.037498 65.0 80.4282 15.0 81.045303 100.0 91.890198 19.0 93.0457 91.0 108.056602 16.0 110.072304 876.0 110.083504 15.0 116.071602 132.0 129.026001 13.0 137.035904 54.0 154.049606 32.0 154.062103 573.0 199.170395 61.0 238.181702 66.0 247.216995 17.0 257.764313 17.0 274.229095 62.0 292.239594 45.0 298.2388 204.0 300.24649 19.0 336.229492 999.0 336.261688 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333987 PEPMASS=743.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 372.2232 Da; putative annotation: N/A; putative formula: C14H28N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_BE8_01_3274:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333987 SCANS=12448 164.048798 13.0 175.040802 12.0 343.227112 12.0 371.223206 999.0 372.224609 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333988 PEPMASS=1035.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380462-01!5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (delta mass: 518.1312 Da; putative annotation: N/A; putative formula: C32H18N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_RG5_01_3008:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333988 SCANS=12449 95.0298 24.0 151.007401 14.0 177.022202 32.0 178.023499 24.0 189.020798 45.0 190.025497 15.0 191.0336 12.0 192.003998 79.0 193.015396 72.0 198.742599 12.0 205.0103 113.0 206.0224 333.0 207.028702 14.0 208.038696 14.0 217.011398 71.0 219.037094 11.0 221.006104 72.0 234.016006 812.0 235.022995 237.0 236.051804 25.0 238.012207 11.0 247.020996 52.0 248.023697 18.0 264.028992 463.0 265.028198 44.0 276.025787 85.0 292.126099 12.0 293.029907 14.0 324.050812 12.0 337.0495 11.0 354.063507 41.0 355.079315 14.0 357.072815 15.0 397.077087 884.0 398.079498 84.0 409.077301 16.0 427.086487 333.0 428.09259 28.0 439.102814 12.0 457.1008 26.0 469.101288 23.0 499.105499 42.0 517.118286 999.0 518.122681 100.0 521.082397 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333989 PEPMASS=869.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 708.3574 Da; putative annotation: N/A; putative formula: C47H52N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333989 SCANS=12450 71.012703 320.0 73.028503 177.0 83.012703 180.0 85.028397 145.0 89.0233 443.0 90.040199 112.0 97.028297 141.0 101.0233 999.0 106.738098 156.0 113.0233 348.0 115.0392 168.0 119.034103 204.0 143.034195 174.0 161.044693 328.0 173.111206 128.0 179.055405 146.0 205.070999 177.0 207.3134 144.0 222.6633 122.0 246.768402 112.0 257.456085 140.0 280.431396 110.0 328.019012 123.0 779.712524 140.0 823.395874 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333990 PEPMASS=657.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 478.2949 Da; putative annotation: N/A; putative formula: C28H38N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333990 SCANS=12451 56.878601 64.0 58.1115 77.0 59.012901 921.0 60.594501 65.0 68.541702 58.0 71.012901 685.0 71.397697 60.0 73.028503 340.0 83.012703 63.0 83.145203 64.0 85.028603 280.0 89.023598 415.0 95.012802 88.0 101.023598 933.0 103.0392 111.0 113.023598 420.0 119.034103 229.0 145.049698 68.0 153.034698 60.0 161.044998 421.0 163.060196 105.0 219.568298 78.0 226.312103 70.0 234.5979 60.0 303.233307 85.0 465.285889 958.0 611.344482 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333991 PEPMASS=391.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 200.0087 Da; putative annotation: N/A; putative formula: C4H9O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:3649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333991 SCANS=12452 53.375198 61.0 58.971001 59.0 85.028503 999.0 96.959099 64.0 97.044098 50.0 108.175797 65.0 115.315399 63.0 116.553902 68.0 117.175499 62.0 120.905701 67.0 129.018295 109.0 130.0811 64.0 130.086502 173.0 133.028503 182.0 147.0289 207.0 167.781494 65.0 177.018799 77.0 191.019104 534.0 201.016403 241.0 213.001099 437.0 217.0961 110.0 217.6427 61.0 221.086105 59.0 227.139297 69.0 228.143997 81.0 240.170502 71.0 241.175995 99.0 303.500214 126.0 347.038605 83.0 391.091797 111.0 391.207397 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333992 PEPMASS=369.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 160.209 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:6606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333992 SCANS=12453 53.770302 85.0 54.612301 64.0 57.033501 97.0 65.435402 56.0 72.0793 63.0 81.854797 64.0 84.7519 65.0 85.028503 999.0 123.204697 58.0 128.714493 63.0 129.018204 139.0 133.028503 223.0 147.0289 248.0 150.309204 74.0 158.115402 68.0 177.018707 86.0 191.018906 474.0 203.922699 63.0 217.3936 142.0 303.508698 133.0 304.337891 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333993 PEPMASS=402.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 73.0164 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F10:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333993 SCANS=12454 65.259499 94.0 72.890297 97.0 123.044998 151.0 160.053604 223.0 175.076599 288.0 179.0728 111.0 190.064407 103.0 205.087997 100.0 311.131805 131.0 321.742096 104.0 329.139587 999.0 341.139404 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333994 PEPMASS=351.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 131.0945 Da; putative annotation: N/A; putative formula: C6H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_B:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333994 SCANS=12455 59.012402 292.0 61.986801 21.0 71.012398 51.0 83.012398 25.0 89.023003 97.0 100.039101 175.0 101.023003 250.0 116.9272 551.0 117.927101 39.0 119.0158 31.0 119.033699 217.0 130.086197 999.0 131.0896 28.0 142.049698 26.0 175.042297 270.0 194.904907 22.0 332.850708 20.0 351.097198 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333995 PEPMASS=855.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 428.1675 Da; putative annotation: N/A; putative formula: C33H20N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333995 SCANS=12456 71.013397 37.0 73.028999 32.0 78.3685 14.0 85.028999 14.0 89.0243 24.0 99.045097 276.0 99.375 15.0 101.024399 128.0 113.024498 33.0 113.343399 15.0 119.0355 17.0 123.045097 18.0 125.024399 104.0 161.046005 35.0 280.453613 16.0 325.128601 27.0 427.160706 999.0 832.639587 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333996 PEPMASS=1071.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 922.4407 Da; putative annotation: N/A; putative formula: C56H62N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333996 SCANS=12457 57.0331 24.0 58.174599 21.0 59.012402 702.0 65.846199 20.0 66.501099 23.0 69.050598 23.0 71.012398 684.0 72.991798 38.0 73.028099 152.0 75.6726 27.0 81.033203 28.0 81.763496 20.0 82.945503 23.0 83.012497 47.0 85.028198 314.0 87.007401 113.0 89.023003 828.0 91.336502 23.0 92.694901 27.0 95.012604 62.0 99.007401 91.0 101.023102 464.0 103.038696 214.0 109.027901 64.0 112.015099 30.0 113.023102 999.0 115.038696 90.0 119.033699 237.0 125.023003 82.0 127.038696 238.0 131.0336 281.0 143.033707 284.0 145.049393 303.0 149.044205 68.0 160.033707 25.0 161.044601 101.0 163.060196 536.0 183.530502 27.0 205.071198 323.0 215.213699 28.0 247.082596 127.0 255.889099 25.0 259.08371 28.0 273.100494 27.0 277.094788 34.0 319.101013 31.0 331.276489 26.0 530.921021 30.0 661.34491 43.0 967.310486 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333997 PEPMASS=460.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 267.0125 Da; putative annotation: N/A; putative formula: C9H5N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333997 SCANS=12458 79.956001 31.0 96.958504 51.0 134.036102 94.0 137.023102 14.0 149.059799 159.0 178.026199 223.0 193.049896 999.0 223.928207 11.0 229.016998 17.0 273.007996 204.0 342.816895 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333998 PEPMASS=763.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 570.2829 Da; putative annotation: N/A; putative formula: C32H42O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333998 SCANS=12459 57.033199 119.0 59.012501 503.0 67.498497 71.0 71.012497 357.0 72.831902 71.0 72.991699 295.0 73.028 77.0 73.092499 71.0 75.0075 134.0 85.028099 928.0 86.514801 85.0 89.023102 120.0 91.790901 138.0 91.795799 133.0 95.012299 229.0 95.454803 92.0 96.696602 86.0 99.007103 157.0 101.022903 124.0 103.002098 239.0 113.023003 999.0 117.017899 118.0 118.804802 88.0 159.116592 181.0 175.023407 165.0 192.0056 83.0 193.0345 393.0 193.321198 81.0 205.122696 117.0 259.818115 108.0 275.963501 104.0 322.583588 104.0 381.156311 164.0 404.815002 85.0 602.200623 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017333999 PEPMASS=1125.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 946.4813 Da; putative annotation: N/A; putative formula: C49H62N12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-01:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017333999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017333999 SCANS=12460 51.113998 48.0 53.803799 43.0 57.025799 45.0 57.0341 47.0 59.011902 78.0 59.013302 803.0 60.4445 51.0 60.8862 42.0 61.826801 42.0 66.3022 37.0 71.011597 64.0 71.013496 999.0 73.029198 106.0 74.794098 43.0 77.641998 41.0 80.574097 41.0 83.013702 55.0 83.956001 48.0 85.029297 272.0 87.008598 503.0 89.0242 828.0 91.9133 100.0 92.425903 40.0 92.793999 44.0 95.013702 213.0 97.029404 109.0 99.008797 81.0 101.024399 968.0 113.024597 972.0 119.035103 341.0 125.024498 259.0 131.035004 76.0 143.035004 451.0 158.930298 48.0 159.4104 47.0 161.045593 321.0 179.056107 269.0 275.076508 56.0 336.402313 52.0 393.379303 52.0 434.452087 52.0 444.823486 53.0 557.240601 54.0 574.239502 52.0 593.368225 143.0 628.179993 56.0 630.460876 73.0 712.577026 56.0 775.679626 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334000 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 182.035 Da; putative annotation: N/A; putative formula: C5H11O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334000 SCANS=12461 53.6096 195.0 55.9519 175.0 59.012199 198.0 66.218903 222.0 70.1129 245.0 71.012199 677.0 83.441597 212.0 86.864098 215.0 89.022903 554.0 89.678001 204.0 92.108002 297.0 95.136299 212.0 101.004898 232.0 101.023003 482.0 101.376297 241.0 113.023201 440.0 119.032997 356.0 131.0336 370.0 161.044495 606.0 172.949203 371.0 191.826996 232.0 207.443497 266.0 209.352707 261.0 221.066299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334001 PEPMASS=449.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 152.0668 Da; putative annotation: N/A; putative formula: C2H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Lip_Neg:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334001 SCANS=12462 125.096603 11.0 127.112099 87.0 147.308899 21.0 147.319595 11.0 147.3293 12.0 153.091293 26.0 155.107101 11.0 171.093307 10.0 171.101807 417.0 173.4021 22.0 173.411301 14.0 189.112305 27.0 279.231689 999.0 297.242096 124.0 433.367615 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334002 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 118.0635 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334002 SCANS=12463 52.2439 110.0 57.033199 153.0 57.617298 109.0 59.012501 670.0 60.8629 139.0 68.854599 113.0 71.012299 677.0 72.9916 174.0 74.094704 130.0 75.007301 999.0 85.028099 880.0 87.007401 317.0 89.022903 213.0 113.0233 718.0 117.054298 502.0 151.039398 177.0 153.054794 275.0 193.049896 294.0 213.076401 333.0 233.0298 249.0 293.035004 265.0 293.088715 875.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334003 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334003 SCANS=12464 58.276798 211.0 58.720798 202.0 58.783798 218.0 59.012501 999.0 60.9576 262.0 69.033096 252.0 70.688202 469.0 70.691902 350.0 71.012398 707.0 74.050301 192.0 85.028 467.0 89.023003 269.0 95.665199 216.0 96.779198 292.0 97.028099 379.0 101.023102 241.0 103.918602 263.0 105.170799 197.0 125.022903 260.0 149.046295 209.0 219.898804 236.0 305.088287 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334004 PEPMASS=636.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 461.8921 Da; putative annotation: N/A; putative formula: C15H14N2O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334004 SCANS=12465 59.012299 212.0 59.318401 78.0 63.571301 73.0 72.8936 89.0 78.957497 101.0 85.027802 365.0 86.554298 96.0 95.012199 106.0 99.006897 103.0 103.001602 148.0 110.939102 158.0 112.9366 110.0 113.022499 999.0 113.226601 88.0 113.895699 115.0 120.378403 94.0 175.023102 358.0 217.001297 134.0 219.494705 82.0 286.9711 183.0 288.967712 242.0 298.170898 85.0 322.947906 304.0 324.946106 498.0 326.941711 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334005 PEPMASS=661.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 368.2557 Da; putative annotation: N/A; putative formula: C21H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:11847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334005 SCANS=12466 91.913902 17.0 109.065697 19.0 121.102402 47.0 171.1026 88.0 182.130997 14.0 183.138901 182.0 184.142197 19.0 211.134003 63.0 231.212006 16.0 265.216888 11.0 275.201508 215.0 276.204407 32.0 293.212006 999.0 294.215515 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334006 PEPMASS=743.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,6-Trigalloylglucose (delta mass: 108.0181 Da; putative annotation: N/A; putative formula: C2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334006 SCANS=12467 59.013802 27.0 63.024101 26.0 65.003304 59.0 68.995796 204.0 69.0345 45.0 69.905502 26.0 71.013802 77.0 78.011002 35.0 79.019096 29.0 81.034599 45.0 83.013901 42.0 95.013901 26.0 97.029503 44.0 107.013901 406.0 109.0298 31.0 112.985703 31.0 123.008904 115.0 124.016602 262.0 125.024498 999.0 133.0298 25.0 143.050003 29.0 151.003906 145.0 157.029602 26.0 161.024796 30.0 168.006302 26.0 169.014404 738.0 171.045502 25.0 183.044296 27.0 187.0401 38.0 198.031906 28.0 199.040405 95.0 201.019897 31.0 203.034302 25.0 215.035599 73.0 227.035095 68.0 241.0354 57.0 242.0224 50.0 243.029907 214.0 255.029999 142.0 271.024811 359.0 272.033508 27.0 299.019714 254.0 300.027893 243.0 301.035309 55.0 313.05661 677.0 314.04361 170.0 315.051392 271.0 463.088715 56.0 477.104187 111.0 629.114685 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334007 PEPMASS=264.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 175.0842 Da; putative annotation: N/A; putative formula: C7H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334007 SCANS=12468 56.659401 83.0 57.316299 94.0 58.005299 199.0 59.013199 992.0 64.4478 89.0 66.622002 81.0 71.013298 999.0 72.992699 264.0 85.029099 142.0 87.008698 115.0 89.023903 919.0 100.040398 188.0 101.0243 278.0 101.195999 92.0 103.040298 179.0 119.034203 134.0 131.677094 108.0 145.050903 224.0 264.109009 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334008 PEPMASS=299.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F10:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334008 SCANS=12469 59.013199 33.0 83.049698 13.0 85.028801 12.0 97.029099 21.0 97.065399 15.0 99.008698 67.0 101.0606 15.0 109.065598 14.0 111.081299 24.0 113.060898 14.0 115.076599 44.0 125.060799 13.0 125.097298 55.0 137.0242 55.0 137.097595 13.0 139.076202 11.0 143.071503 23.0 155.107895 23.0 163.112793 42.0 171.102203 15.0 181.123398 173.0 183.102005 12.0 207.102707 314.0 211.133804 11.0 225.113297 999.0 237.186295 16.0 253.108902 64.0 255.197205 14.0 281.175812 23.0 299.150208 79.0 299.186401 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334009 PEPMASS=500.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 321.088 Da; putative annotation: N/A; putative formula: C14H16N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334009 SCANS=12470 59.011902 92.0 59.012299 121.0 59.012699 117.0 71.011803 133.0 71.012398 181.0 71.013 148.0 89.020798 126.0 89.021599 388.0 89.0224 670.0 89.023201 869.0 89.024002 673.0 89.024803 393.0 89.025597 125.0 101.021004 95.0 101.022003 177.0 101.023003 249.0 101.023903 211.0 101.024902 124.0 113.021698 129.0 113.022903 195.0 113.024002 182.0 113.0252 111.0 119.030701 161.0 119.031998 345.0 119.033203 542.0 119.034401 552.0 119.035698 357.0 119.036903 169.0 143.034607 98.0 161.0439 171.0 161.045807 152.0 179.050095 313.0 179.052307 584.0 179.054596 827.0 179.0569 709.0 179.059204 429.0 179.061401 170.0 191.0327 103.0 191.035202 181.0 191.037704 234.0 191.040207 178.0 191.042694 100.0 212.054398 91.0 500.117889 313.0 500.12851 646.0 500.139191 999.0 500.149811 995.0 500.1604 647.0 500.17099 317.0 500.18161 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334010 PEPMASS=240.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 130.0987 Da; putative annotation: N/A; putative formula: C7H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334010 SCANS=12471 84.0439 277.0 96.043999 12.0 107.035896 11.0 108.043999 73.0 109.015503 25.0 110.0233 669.0 111.031097 64.0 111.0802 15.0 112.038902 62.0 121.051804 62.0 129.090698 16.0 143.021103 28.0 155.021103 454.0 168.138306 24.0 169.122192 17.0 178.122604 935.0 179.106903 14.0 180.101807 27.0 195.957794 11.0 196.133408 999.0 222.113007 35.0 240.123703 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334011 PEPMASS=304.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 115.9909 Da; putative annotation: N/A; putative formula: N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P5_H1-H12_NEG:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334011 SCANS=12472 67.016502 93.0 74.545197 87.0 76.577499 85.0 80.4944 105.0 104.603401 96.0 109.955399 98.0 115.838203 95.0 122.828598 104.0 131.070801 88.0 144.045807 567.0 162.055893 127.0 168.373795 105.0 173.518799 957.0 173.528397 599.0 175.968399 95.0 188.034698 999.0 190.943695 98.0 199.2202 91.0 216.804794 102.0 221.572006 97.0 235.308899 99.0 243.150604 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334012 PEPMASS=307.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 87.0321 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334012 SCANS=12473 52.8559 83.0 55.042801 73.0 57.014198 77.0 58.831799 78.0 59.013802 782.0 71.013901 152.0 86.024902 584.0 87.008797 353.0 89.024498 408.0 92.451202 79.0 100.040497 999.0 101.024399 824.0 119.035004 345.0 127.5877 89.0 162.193298 80.0 164.022903 88.0 189.616104 88.0 215.405106 79.0 237.931702 119.0 283.742401 95.0 306.914703 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334013 PEPMASS=697.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 528.1733 Da; putative annotation: N/A; putative formula: C31H24N6OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334013 SCANS=12474 97.024803 55.0 99.005997 39.0 124.0177 35.0 133.063507 74.0 136.016998 95.0 137.0159 66.0 149.0578 22.0 151.039398 645.0 160.491196 16.0 171.900604 34.0 182.1194 58.0 191.049698 41.0 243.031601 49.0 312.096313 44.0 327.117889 57.0 339.119995 37.0 342.111511 65.0 355.029694 48.0 357.134003 999.0 360.787201 22.0 471.169098 33.0 501.167786 27.0 515.111023 22.0 519.18042 17.0 621.222107 64.0 633.221375 52.0 651.230896 944.0 653.616089 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334014 PEPMASS=1017.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 856.4836 Da; putative annotation: N/A; putative formula: C45H68N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334014 SCANS=12475 71.012901 589.0 73.028702 153.0 75.007797 123.0 83.012901 99.0 85.028397 505.0 89.023399 519.0 95.012497 100.0 101.023399 844.0 101.860603 48.0 103.515198 48.0 113.023399 727.0 119.033699 96.0 122.465202 50.0 124.016098 148.0 125.023499 126.0 129.978607 50.0 143.034698 161.0 161.044998 999.0 177.925507 51.0 179.055298 108.0 194.224106 48.0 288.478912 53.0 303.15921 211.0 386.182098 59.0 443.353485 121.0 720.406921 88.0 749.447815 395.0 767.455872 688.0 809.472473 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334015 PEPMASS=785.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 606.1087 Da; putative annotation: N/A; putative formula: C25H34O9S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098415_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334015 SCANS=12476 59.012299 172.0 62.612202 46.0 71.012398 209.0 73.027802 78.0 74.010002 55.0 75.007202 76.0 83.965897 49.0 87.007202 69.0 89.022903 327.0 92.926903 284.0 94.923698 196.0 95.512497 54.0 96.953102 80.0 96.958801 999.0 101.023102 217.0 104.146698 50.0 112.978401 52.0 113.023102 210.0 118.149803 47.0 118.940804 60.0 119.0336 88.0 131.004303 52.0 143.033295 76.0 161.044601 119.0 178.962402 94.0 179.055893 201.0 180.387604 60.0 190.962006 86.0 221.066406 59.0 383.121399 219.0 503.060303 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334016 PEPMASS=242.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(3-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 77.9413 Da; putative annotation: N/A; putative formula: H-2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T6:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334016 SCANS=12477 65.039497 16.0 79.957603 242.0 91.056 19.0 92.027496 25.0 93.035301 36.0 106.043602 122.0 107.051201 12.0 108.022797 18.0 119.051498 999.0 120.054497 15.0 121.0308 198.0 121.058403 26.0 121.0672 516.0 137.025406 12.0 163.040894 78.0 165.056702 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334017 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-iso-butyl phthalate (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_27b_NEG:scan:2105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334017 SCANS=12478 57.033501 12.0 59.012901 14.0 71.049202 96.0 75.023003 50.0 78.958 19.0 79.9562 45.0 80.964104 24.0 93.033501 22.0 96.959 28.0 107.049202 10.0 111.007599 18.0 119.012802 18.0 121.028397 361.0 131.085495 13.0 133.028503 41.0 133.101196 31.0 134.036301 126.0 135.044296 10.0 135.080704 11.0 147.007797 155.0 147.080597 56.0 149.023499 35.0 149.096298 168.0 153.091202 33.0 159.080704 19.0 165.0186 237.0 175.075806 185.0 177.0186 11.0 177.054794 12.0 177.0914 999.0 177.127594 50.0 178.026093 13.0 189.091507 12.0 190.997894 28.0 193.086395 85.0 203.107605 28.0 203.142899 14.0 219.065704 31.0 221.081604 309.0 221.117096 40.0 221.152603 20.0 265.072113 45.0 265.109985 72.0 265.146301 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334018 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 44.0355 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_B_Caulobacter_sp_URHA0033______Run101:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334018 SCANS=12479 50.916698 17.0 56.2015 17.0 59.651199 19.0 62.698101 15.0 65.291 17.0 65.765503 20.0 72.044296 18.0 74.0233 544.0 78.047501 26.0 85.039299 97.0 88.039001 25.0 90.485298 20.0 92.154198 37.0 98.059898 22.0 103.001801 24.0 104.034103 30.0 106.616898 22.0 116.034103 999.0 117.037201 24.0 130.065002 40.0 144.044693 22.0 156.065506 32.0 160.058701 21.0 173.045105 38.0 174.076599 359.0 188.092804 25.0 218.102997 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334019 PEPMASS=617.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 113.9943 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334019 SCANS=12480 59.0135 40.0 71.013702 25.0 71.950302 13.0 71.954498 100.0 87.008904 15.0 89.024597 78.0 101.0243 50.0 112.985802 999.0 113.024498 14.0 119.035698 10.0 143.034897 10.0 161.046005 13.0 179.056503 118.0 221.0672 54.0 243.048706 36.0 303.059814 12.0 503.162598 259.0 525.143188 65.0 571.148193 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334020 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 182.0578 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334020 SCANS=12481 59.012501 999.0 59.6679 76.0 62.905899 82.0 69.033096 172.0 70.558701 181.0 70.562202 94.0 71.012497 522.0 73.028099 177.0 75.0075 245.0 85.028297 119.0 89.023003 95.0 95.049103 104.0 96.779999 84.0 101.023201 204.0 111.080002 204.0 113.022797 176.0 119.661697 95.0 121.027702 108.0 137.023193 128.0 137.059296 194.0 142.320602 78.0 155.070007 638.0 181.048203 111.0 183.064804 178.0 187.255798 77.0 199.060196 769.0 227.091904 123.0 271.081512 143.0 300.024597 86.0 300.211212 100.0 301.092804 104.0 361.114014 995.0 361.150085 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334021 PEPMASS=497.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 318.0382 Da; putative annotation: N/A; putative formula: C7H16N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:4012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334021 SCANS=12482 44.996201 25.0 57.034698 25.0 59.010799 684.0 71.015099 50.0 75.006302 50.0 83.013603 25.0 85.028297 25.0 87.008202 25.0 89.020103 323.0 95.0103 25.0 99.010399 25.0 101.021599 50.0 105.016899 13.0 107.034103 13.0 110.680603 13.0 111.003197 225.0 113.020103 279.0 114.9767 25.0 119.032402 104.0 123.0056 13.0 125.022903 25.0 131.030106 157.0 141.0186 130.0 142.9729 180.0 147.0242 13.0 149.043503 38.0 154.974304 25.0 156.989304 999.0 157.989304 13.0 159.024399 189.0 161.044006 126.0 168.996002 38.0 171.007904 13.0 172.967102 13.0 177.042297 25.0 179.052597 369.0 187.003296 25.0 201.018799 50.0 203.024307 25.0 208.982605 185.0 210.994705 25.0 217.008102 25.0 220.986603 25.0 225.064499 25.0 229.018005 25.0 238.849304 25.0 238.996994 38.0 291.073608 25.0 334.835785 25.0 339.102814 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334022 PEPMASS=545.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 324.1707 Da; putative annotation: N/A; putative formula: C14H29O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_15a_NEG:scan:2716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334022 SCANS=12483 55.2523 19.0 57.033501 42.0 57.161701 22.0 59.012798 50.0 59.032001 22.0 60.495499 24.0 61.355999 22.0 67.526802 20.0 68.330902 24.0 71.049103 371.0 72.991898 72.0 73.028198 25.0 78.917702 73.0 78.958 45.0 79.956299 51.0 80.915497 42.0 80.964104 41.0 87.0075 37.0 90.700897 22.0 96.959396 113.0 96.968201 47.0 97.028297 24.0 107.048897 66.0 121.028603 222.0 123.044296 41.0 123.080399 26.0 126.903503 44.0 132.442795 25.0 134.025101 37.0 134.036301 447.0 135.465195 24.0 139.111603 32.0 147.007904 52.0 149.0961 113.0 154.018204 23.0 165.018906 28.0 177.0914 177.0 193.871307 26.0 217.123596 24.0 220.814804 87.0 221.081497 999.0 277.140503 24.0 413.234406 27.0 464.918793 22.0 497.157196 22.0 545.244507 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334023 PEPMASS=511.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 196.0745 Da; putative annotation: N/A; putative formula: C11H16O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-2:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334023 SCANS=12484 56.7626 35.0 59.907902 144.0 59.911201 60.0 65.431 40.0 73.516098 33.0 81.901199 33.0 96.855499 38.0 97.689003 35.0 116.999603 34.0 119.345596 35.0 137.059204 83.0 149.095795 102.0 163.074905 83.0 179.070206 68.0 181.086395 38.0 207.065994 54.0 217.122498 143.0 223.097 42.0 271.165314 48.0 297.148102 45.0 314.153412 57.0 315.160614 999.0 325.14621 89.0 329.315186 37.0 343.155212 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334024 PEPMASS=225.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00117 Harman (delta mass: 44.0716 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:3906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334024 SCANS=12485 41.994598 70.0 42.997799 60.0 59.011299 211.0 60.101299 60.0 61.984402 282.0 68.011703 60.0 68.995796 60.0 74.985397 60.0 81.035599 70.0 83.0084 60.0 87.035797 60.0 89.025497 70.0 92.017899 60.0 99.003799 141.0 107.015701 60.0 111.015701 60.0 112.001099 60.0 115.007599 60.0 118.041702 141.0 118.994904 141.0 120.637901 60.0 120.985497 60.0 122.026497 60.0 125.097801 60.0 134.052002 60.0 134.997498 70.0 139.054306 60.0 140.0504 141.0 145.064102 60.0 147.029205 60.0 149.012695 60.0 162.017807 60.0 163.055206 60.0 179.030701 60.0 180.064606 282.0 180.519394 70.0 181.069305 999.0 181.341705 60.0 182.050201 60.0 182.594803 60.0 184.921005 60.0 196.069397 60.0 208.980103 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334025 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxybenzoic acid (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334025 SCANS=12486 68.997101 12.0 79.054298 23.0 81.0336 31.0 93.0336 86.0 105.033501 256.0 107.049301 176.0 109.028503 97.0 121.028702 21.0 123.044197 327.0 123.054604 11.0 133.028702 27.0 135.007996 148.0 135.044205 104.0 137.023605 566.0 148.015198 29.0 149.023605 456.0 150.031403 18.0 151.039307 478.0 151.053604 13.0 151.075699 13.0 153.018494 21.0 161.0233 17.0 167.034302 264.0 177.018906 62.0 179.0345 83.0 179.071106 19.0 179.106705 47.0 195.029404 23.0 223.024704 999.0 223.095703 48.0 223.133606 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334026 PEPMASS=549.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:QC3_Hilic_Neg:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334026 SCANS=12487 73.028999 127.0 76.749496 86.0 81.888397 82.0 89.023598 132.0 101.023903 281.0 101.576599 86.0 102.709503 85.0 112.985001 164.0 113.023598 169.0 136.249405 89.0 139.896393 89.0 143.033905 145.0 161.044693 597.0 161.3284 92.0 173.407593 999.0 179.054993 197.0 186.184799 82.0 194.954498 85.0 221.065598 189.0 241.041397 99.0 248.353302 90.0 250.690201 100.0 270.829315 105.0 307.1409 99.0 323.096405 98.0 341.105713 109.0 360.42569 93.0 364.838898 88.0 383.117798 322.0 425.127594 151.0 485.181702 99.0 503.159698 326.0 512.33313 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334027 PEPMASS=692.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.9273 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TS_C_Hilic_Neg:scan:5502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334027 SCANS=12488 147.309494 22.0 173.401901 24.0 173.411301 15.0 235.2052 13.0 237.220993 44.0 263.236511 27.0 347.329803 44.0 349.34549 16.0 364.355988 33.0 365.339996 21.0 366.371796 13.0 390.371887 211.0 392.387695 69.0 406.366486 21.0 598.589172 34.0 614.58429 35.0 616.601074 42.0 628.520508 71.0 646.534119 81.0 646.611023 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334028 PEPMASS=433.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 282.097 Da; putative annotation: N/A; putative formula: C4H14N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334028 SCANS=12489 63.2132 42.0 68.454498 46.0 75.3172 41.0 78.489304 49.0 79.538803 42.0 81.032898 80.0 81.962097 43.0 83.048798 98.0 93.033096 681.0 93.038597 70.0 107.048897 999.0 109.028099 108.0 121.028099 385.0 149.0457 594.0 151.039001 204.0 153.163803 53.0 261.271515 46.0 308.456909 44.0 433.195007 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334029 PEPMASS=311.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AC000844 Ctrinin hydrate|(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (delta mass: 44.1326 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_12HRS_E_LIPID_044_NEG_24April17_Polaroid_HSST-T3-A923:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334029 SCANS=12490 109.124702 188.0 183.183899 260.0 223.044403 214.0 249.216293 398.0 256.028412 223.0 265.323914 653.0 267.094086 379.0 269.098511 176.0 284.074005 435.0 293.217194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334030 PEPMASS=225.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLANTOIN (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B12_312:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334030 SCANS=12491 55.804699 26.0 58.653999 32.0 59.013 491.0 60.083199 28.0 60.638 35.0 63.882702 28.0 65.5653 28.0 71.024498 86.0 73.692497 31.0 79.956596 106.0 87.121002 32.0 89.0242 39.0 90.848503 30.0 91.039597 58.0 97.003899 509.0 114.030602 400.0 124.991096 70.0 132.996094 38.0 133.028198 51.0 140.009705 92.0 141.016693 97.0 146.307602 37.0 148.689606 39.0 157.036499 999.0 157.049301 61.0 165.076401 42.0 178.449097 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334031 PEPMASS=684.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 505.172 Da; putative annotation: N/A; putative formula: C25H27N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E2_swab_blank:scan:56 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334031 SCANS=12492 59.0131 483.0 60.016499 28.0 61.9879 999.0 62.984901 33.0 63.9921 21.0 69.034103 18.0 71.013496 506.0 72.0168 47.0 73.029099 506.0 74.032097 51.0 81.034203 43.0 83.013397 128.0 85.028801 64.0 87.008301 60.0 89.024002 465.0 90.027397 50.0 95.013496 51.0 97.029198 283.0 98.032501 48.0 99.0457 18.0 101.024101 775.0 102.027496 94.0 113.0243 225.0 114.027702 34.0 115.039597 72.0 119.0345 162.0 120.039001 19.0 125.0243 42.0 131.034805 47.0 143.034607 133.0 144.0383 28.0 149.0466 10.0 161.025101 26.0 161.0457 804.0 162.048798 191.0 179.056793 327.0 180.058594 69.0 221.065704 264.0 222.069794 90.0 263.078888 41.0 281.088196 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334032 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 43.927 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334032 SCANS=12493 134.991104 11.0 177.065002 26.0 193.1716 16.0 195.965805 10.0 213.121704 13.0 219.1987 15.0 221.099594 34.0 247.161194 100.0 249.073898 15.0 253.091995 10.0 259.06189 16.0 263.312714 22.0 265.026703 41.0 273.207703 38.0 291.124695 148.0 293.008911 15.0 309.114594 221.0 317.14859 43.0 321.127594 36.0 322.951202 17.0 325.22171 10.0 335.101501 365.0 351.135498 42.0 352.074799 13.0 353.19339 999.0 361.214996 29.0 365.165894 68.0 375.177612 16.0 379.09201 878.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334033 PEPMASS=623.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 474.2259 Da; putative annotation: N/A; putative formula: C29H35N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334033 SCANS=12494 57.033199 26.0 59.010201 22.0 59.012402 277.0 71.012299 297.0 73.027901 132.0 75.780998 20.0 83.012299 75.0 85.027901 92.0 87.007202 45.0 89.022903 208.0 97.028099 35.0 99.007301 100.0 101.023102 271.0 111.007103 33.0 113.023102 76.0 115.038597 30.0 119.032997 24.0 125.023003 39.0 131.033798 42.0 149.044205 27.0 179.055695 42.0 221.986694 24.0 253.180603 62.0 299.16629 28.0 315.160706 97.0 329.175995 999.0 352.333008 30.0 415.630798 27.0 461.2229 26.0 491.228607 525.0 491.300293 38.0 623.271118 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334034 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 142.027 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334034 SCANS=12495 53.592602 74.0 57.033501 80.0 59.012699 156.0 60.5242 59.0 69.033401 123.0 71.012703 95.0 71.794701 65.0 72.992203 84.0 73.028297 133.0 75.007698 999.0 81.033302 172.0 83.013 300.0 85.028198 134.0 87.007599 240.0 94.131104 73.0 95.012497 94.0 97.028503 163.0 99.007698 284.0 101.0233 292.0 109.028702 104.0 113.023102 157.0 125.023499 266.0 127.038101 75.0 129.018997 73.0 139.039597 87.0 147.028397 72.0 153.018906 240.0 157.012207 67.0 157.050201 63.0 159.029404 294.0 167.0336 85.0 189.038803 70.0 199.114807 76.0 211.024399 74.0 226.205902 117.0 270.959808 66.0 275.101013 67.0 284.832886 67.0 289.555603 62.0 293.111511 73.0 337.094788 67.0 337.135712 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334035 PEPMASS=539.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 342.094 Da; putative annotation: 1-O-(3-Hydroxy-4,5-dimethoxybenzoyl)hexopyranose; putative formula: C15H18O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C5:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334035 SCANS=12496 59.0131 99.0 60.7425 80.0 63.108898 86.0 71.013298 149.0 74.779297 88.0 85.098099 80.0 89.024101 224.0 104.016602 91.0 125.024696 155.0 144.055603 105.0 153.055695 204.0 160.401306 86.0 165.016907 107.0 182.0224 275.0 183.030106 257.0 197.045395 999.0 211.061905 153.0 219.183594 85.0 222.174194 96.0 260.124908 85.0 315.068909 123.0 327.07431 143.0 341.087708 197.0 366.650085 107.0 482.928314 100.0 517.13031 97.0 528.406921 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334036 PEPMASS=427.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.0604 Da; putative annotation: Phenyl glucuronide; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334036 SCANS=12497 59.013599 114.0 59.1264 46.0 71.013702 58.0 75.008499 80.0 85.029297 190.0 93.270401 53.0 99.008598 99.0 103.003601 100.0 104.7565 52.0 108.954399 50.0 113.024399 999.0 165.055893 169.0 175.024796 304.0 183.066406 77.0 233.524704 60.0 301.054199 331.0 359.098511 722.0 371.250885 61.0 381.081207 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334037 PEPMASS=1175.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1026.5384 Da; putative annotation: Jujuboside B; putative formula: C52H82O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334037 SCANS=12498 55.6745 40.0 55.863499 38.0 57.032902 43.0 59.012402 428.0 60.9356 36.0 61.9249 42.0 71.012299 702.0 72.925499 47.0 72.9916 47.0 73.027901 508.0 83.0121 96.0 85.028 768.0 87.007401 60.0 87.043404 41.0 89.022903 661.0 89.549797 46.0 90.375099 46.0 91.864098 50.0 93.2043 43.0 95.012497 46.0 97.028099 57.0 99.007401 162.0 101.022903 999.0 113.023003 757.0 115.038902 149.0 125.023201 48.0 127.038597 124.0 131.0336 731.0 143.0336 331.0 145.049393 749.0 149.044296 445.0 161.044495 76.0 205.071304 161.0 217.070801 172.0 233.069 55.0 235.081497 51.0 249.489197 44.0 259.080292 56.0 277.092896 353.0 295.10379 58.0 337.114197 975.0 392.749695 50.0 408.222809 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334038 PEPMASS=579.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 418.2199 Da; putative annotation: 3-Hydroxy-3-methyl-5-oxo-5-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(octan-3-yloxy)tetrahydro-2H-pyran-2-yl)methoxy)pentanoic acid; putative formula: C20H34O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F6_Cucumber:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334038 SCANS=12499 55.018299 43.0 57.033798 25.0 59.010101 18.0 59.013199 477.0 71.0131 820.0 71.017502 13.0 72.992401 54.0 73.024902 12.0 73.029099 269.0 73.0326 22.0 75.008301 54.0 79.757103 12.0 83.013496 116.0 85.028801 345.0 85.656197 12.0 87.008202 60.0 89.024101 309.0 95.013298 79.0 97.029297 28.0 99.008102 87.0 101.0243 953.0 111.008301 25.0 112.985802 20.0 113.024597 449.0 119.034897 96.0 120.935799 15.0 125.024101 59.0 142.166 12.0 143.034698 83.0 159.030197 92.0 161.024902 19.0 161.046097 341.0 161.059799 12.0 166.026505 16.0 166.502304 12.0 175.097107 289.0 176.101501 16.0 179.055298 52.0 181.0513 24.0 209.156006 48.0 221.066696 18.0 245.066696 19.0 263.080414 17.0 285.040497 18.0 371.207886 557.0 395.581207 13.0 417.157593 16.0 483.653412 13.0 533.257019 999.0 572.864075 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334039 PEPMASS=774.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 60.0172 Da; putative annotation: N/A; putative formula: CH4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_60.84:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334039 SCANS=12500 168.043594 16.0 224.065201 13.0 225.186005 34.0 252.4198 12.0 253.216705 999.0 279.232697 11.0 281.247192 227.0 282.250885 89.0 313.27771 12.0 460.281891 19.0 478.291595 62.0 700.481506 12.0 714.503479 873.0 774.531128 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334040 PEPMASS=285.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 136.124 Da; putative annotation: N/A; putative formula: C10H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep1:scan:2075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334040 SCANS=12501 153.128998 267.0 165.1306 232.0 169.121201 225.0 169.160202 211.0 178.122101 141.0 181.160507 106.0 183.1409 113.0 183.783295 148.0 192.147598 120.0 195.138596 450.0 198.067398 106.0 198.521606 56.0 204.992096 98.0 205.156601 141.0 207.140305 281.0 211.086197 91.0 213.128403 225.0 213.149002 450.0 214.066696 77.0 219.176804 113.0 221.150696 141.0 225.149597 999.0 226.095703 84.0 226.155701 169.0 237.145493 70.0 239.160599 162.0 240.205399 63.0 241.142593 169.0 249.149399 331.0 258.475586 56.0 267.086914 98.0 267.157715 373.0 270.085114 106.0 280.977386 56.0 285.180908 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334041 PEPMASS=275.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 126.0084 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334041 SCANS=12502 50.7393 106.0 51.916401 90.0 52.0928 85.0 59.012699 999.0 61.987202 465.0 62.956501 79.0 63.2547 84.0 71.012703 752.0 78.958 156.0 80.778297 97.0 85.028503 119.0 88.708504 89.0 88.986801 200.0 89.0233 885.0 96.9589 383.0 96.968498 141.0 97.558899 107.0 101.023201 367.0 102.582802 98.0 113.023201 156.0 119.033897 158.0 128.034103 101.0 131.034195 112.0 131.081497 135.0 132.181702 96.0 141.031006 91.0 142.020493 95.0 149.044601 536.0 166.6241 92.0 183.336105 90.0 200.943207 93.0 211.442795 109.0 211.986298 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334042 PEPMASS=439.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 246.0452 Da; putative annotation: N/A; putative formula: C13H11O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334042 SCANS=12503 51.315102 14.0 57.978802 16.0 58.6292 16.0 59.013599 151.0 71.013802 115.0 71.016998 19.0 72.992996 191.0 73.029198 30.0 75.008698 20.0 85.029404 280.0 87.009003 21.0 89.024399 139.0 95.013702 77.0 99.008598 75.0 101.0243 73.0 103.003799 142.0 113.016197 27.0 113.024399 999.0 115.0037 40.0 117.018898 22.0 129.019394 58.0 130.669495 16.0 131.034805 69.0 133.014297 74.0 150.820099 19.0 153.071304 37.0 157.014603 50.0 169.066803 28.0 175.024597 178.0 183.081802 42.0 191.998505 55.0 193.009003 24.0 193.0354 818.0 204.034805 151.0 219.057999 376.0 236.0242 124.0 263.048187 25.0 319.219788 18.0 367.160614 25.0 371.190094 285.0 371.243896 87.0 439.17981 25.0 439.269104 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334043 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_12RF6327_NEG:scan:87 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334043 SCANS=12504 59.012501 265.0 69.215202 109.0 71.012398 368.0 72.2892 103.0 85.028503 130.0 87.0075 129.0 89.023201 690.0 96.958702 607.0 101.023003 335.0 105.018097 682.0 105.403099 77.0 113.0233 159.0 119.033699 406.0 125.243698 100.0 128.034302 106.0 136.990005 116.0 143.033798 131.0 151.038895 127.0 161.044098 469.0 179.055405 999.0 181.049896 102.0 191.019196 262.0 195.050201 225.0 204.051804 97.0 204.087006 152.0 209.048294 179.0 213.040207 267.0 221.066101 731.0 253.070999 190.0 263.076508 684.0 296.937897 104.0 341.109406 550.0 387.090698 512.0 387.140015 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334044 PEPMASS=667.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 518.3103 Da; putative annotation: N/A; putative formula: C37H43P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334044 SCANS=12505 58.0047 24.0 59.0098 35.0 59.0126 445.0 71.008797 33.0 71.012497 569.0 72.991898 56.0 76.097801 22.0 85.028198 62.0 89.023102 999.0 101.023102 118.0 101.059601 400.0 112.984398 24.0 113.023201 214.0 119.034203 42.0 131.033798 272.0 149.044403 552.0 225.185699 325.0 263.114105 65.0 277.977905 22.0 374.059814 25.0 436.180603 22.0 471.295807 220.0 553.116394 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334045 PEPMASS=375.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 17.9993 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-031443872_L_152_NEG_14Oct16_Lola-WCSH8005:scan:88 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334045 SCANS=12506 87.032303 40.0 99.122902 48.0 101.160896 44.0 113.145203 53.0 127.117996 38.0 129.079102 43.0 143.325302 40.0 145.095703 82.0 147.096802 37.0 155.183701 39.0 159.150696 57.0 163.179901 46.0 171.1306 47.0 173.008301 39.0 185.194702 80.0 187.1707 119.0 201.363602 126.0 203.327301 45.0 207.186798 36.0 211.1017 35.0 227.248795 68.0 231.276505 40.0 241.139008 41.0 243.127808 70.0 245.182404 63.0 255.130005 89.0 259.113007 110.0 270.651489 35.0 271.266388 165.0 273.170502 131.0 277.12439 45.0 285.17099 39.0 287.095612 155.0 293.171814 88.0 301.250793 85.0 312.471802 40.0 313.159912 195.0 315.164093 693.0 317.191101 211.0 329.230591 72.0 331.250885 227.0 339.203705 113.0 343.184601 80.0 345.325714 42.0 352.211212 47.0 353.325012 51.0 357.179596 999.0 358.18161 46.0 374.214203 58.0 375.347107 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334046 PEPMASS=641.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 492.1493 Da; putative annotation: N/A; putative formula: C21H24N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334046 SCANS=12507 57.355499 352.0 59.012501 502.0 66.1222 325.0 70.160599 313.0 71.012703 999.0 84.306503 334.0 89.023102 911.0 101.023201 710.0 113.023399 941.0 125.439102 390.0 128.034393 862.0 129.801895 410.0 131.033905 599.0 133.143204 354.0 146.449402 389.0 175.701996 344.0 205.231705 419.0 221.066803 598.0 263.077087 768.0 271.079803 519.0 433.134491 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334047 PEPMASS=567.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 388.282 Da; putative annotation: N/A; putative formula: C21H40O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:11480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334047 SCANS=12508 52.655899 73.0 56.366798 70.0 59.011902 69.0 59.013199 469.0 59.1348 62.0 61.987701 92.0 63.532299 59.0 64.230797 66.0 65.777 65.0 71.013298 520.0 72.016602 95.0 73.028999 197.0 74.886497 67.0 75.008301 76.0 85.029099 222.0 87.008301 101.0 89.024101 990.0 89.097397 85.0 96.0569 67.0 101.0242 999.0 102.956497 73.0 107.181602 70.0 113.024399 491.0 119.034897 326.0 135.665894 76.0 141.272995 80.0 143.035004 129.0 151.3965 95.0 158.978699 151.0 161.045395 304.0 162.033798 91.0 169.014206 205.0 169.251297 72.0 172.515305 104.0 179.056198 192.0 179.423492 89.0 196.304306 76.0 254.471695 93.0 341.270111 534.0 342.273407 196.0 405.25119 144.0 419.264496 261.0 449.276611 219.0 465.462585 96.0 487.453796 104.0 525.655701 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334048 PEPMASS=563.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 414.0165 Da; putative annotation: N/A; putative formula: C10H16N4O8P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:10522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334048 SCANS=12509 52.743301 213.0 54.5625 228.0 59.013302 260.0 71.013298 309.0 75.447899 220.0 89.0243 999.0 91.9132 278.0 101.024399 265.0 104.486 241.0 104.717102 268.0 112.985603 281.0 113.024498 345.0 130.256607 240.0 131.035095 284.0 203.613693 223.0 222.295197 235.0 232.321594 274.0 257.016113 276.0 270.84021 287.0 300.44809 277.0 327.217285 343.0 398.909698 244.0 469.020386 368.0 493.856598 292.0 496.370789 289.0 518.092896 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334049 PEPMASS=456.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 307.1274 Da; putative annotation: N/A; putative formula: C15H22N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334049 SCANS=12510 51.059101 63.0 59.012901 318.0 62.195499 66.0 71.012901 292.0 85.028503 86.0 86.767197 77.0 89.023499 722.0 93.987 70.0 101.023399 363.0 113.023399 216.0 114.055099 234.0 116.0709 999.0 119.0345 102.0 128.034393 282.0 131.0345 234.0 132.038193 92.0 142.050705 161.0 156.694 70.0 174.076599 623.0 188.092499 298.0 191.056 302.0 192.059799 293.0 199.037796 91.0 221.698898 134.0 294.08429 142.0 294.14801 107.0 324.100891 74.0 366.054108 111.0 456.140594 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334050 PEPMASS=195.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334050 SCANS=12511 107.050201 36.0 108.021599 14.0 109.029297 13.0 123.045197 63.0 136.016495 999.0 151.0401 244.0 151.075897 18.0 163.003693 34.0 167.035294 11.0 180.0065 100.0 195.029999 683.0 195.066696 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334051 PEPMASS=555.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 214.1006 Da; putative annotation: N/A; putative formula: C7H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334051 SCANS=12512 57.0336 235.0 59.012901 773.0 69.0336 298.0 71.012901 515.0 72.992203 683.0 73.028503 999.0 75.007797 408.0 80.915802 268.0 81.033798 215.0 83.049103 201.0 85.028503 796.0 87.007797 532.0 87.0438 290.0 89.023598 294.0 95.0495 207.0 97.028603 407.0 99.008202 308.0 99.044403 336.0 101.023598 419.0 107.049896 272.0 111.007698 306.0 112.984596 251.0 113.023499 366.0 113.059502 277.0 115.038498 264.0 116.927597 410.0 121.064796 215.0 123.044403 399.0 125.059898 408.0 125.873199 225.0 135.081299 214.0 137.046906 206.0 137.060104 294.0 139.039597 209.0 141.056198 232.0 151.0401 244.0 151.076401 289.0 153.055695 231.0 153.091995 203.0 160.841599 561.0 161.061203 276.0 162.839005 358.0 165.055405 214.0 169.0504 225.0 225.800003 229.0 225.8237 205.0 231.103195 278.0 487.237213 350.0 519.264771 412.0 555.250488 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334052 PEPMASS=1540.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:7 (delta mass: 779.5472 Da; putative annotation: N/A; putative formula: C48H65N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334052 SCANS=12513 140.011902 33.0 196.037994 26.0 229.196106 19.0 253.217499 350.0 254.219498 16.0 277.217987 19.0 279.232788 49.0 283.243591 95.0 300.966187 35.0 327.233704 165.0 450.263 27.0 736.491394 36.0 760.49353 999.0 761.496582 116.0 786.504211 15.0 1540.027832 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334053 PEPMASS=686.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.5192 Da; putative annotation: N/A; putative formula: C32H67N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334053 SCANS=12514 43.018299 18.0 59.0121 14.0 71.010696 23.0 72.013702 14.0 73.027397 56.0 83.008904 23.0 85.0261 14.0 87.005997 14.0 89.020599 91.0 90.023201 18.0 91.029999 14.0 97.026802 82.0 98.030296 66.0 99.033302 14.0 101.022102 279.0 102.024696 77.0 103.027901 38.0 113.020599 30.0 114.025398 18.0 115.039101 23.0 116.040604 14.0 119.031403 69.0 143.030701 149.0 144.035904 67.0 145.037796 23.0 161.042999 999.0 162.045105 457.0 163.048401 273.0 164.0495 111.0 179.053406 355.0 180.059006 272.0 181.059906 164.0 182.063507 46.0 263.072815 60.0 264.07901 41.0 265.078003 32.0 266.088013 18.0 281.086914 14.0 282.093903 14.0 341.110413 50.0 342.107788 31.0 343.109314 37.0 344.114899 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334054 PEPMASS=658.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 317.1295 Da; putative annotation: N/A; putative formula: C6H19N7O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334054 SCANS=12515 63.689499 63.0 71.015297 63.0 73.024902 63.0 97.025299 74.0 98.999603 63.0 101.023399 221.0 113.0205 74.0 119.031303 63.0 141.015701 63.0 143.033905 147.0 143.986801 63.0 152.990295 63.0 161.044601 999.0 161.542496 63.0 163.161301 63.0 171.004807 221.0 172.005997 74.0 179.062607 221.0 185.025894 74.0 197.010696 63.0 221.064606 63.0 234.9888 63.0 239.099899 63.0 240.571198 63.0 242.075394 871.0 242.613602 63.0 243.0867 63.0 249.626801 63.0 253.011093 147.0 263.081604 74.0 267.003204 74.0 279.012299 74.0 281.081909 74.0 316.114685 368.0 341.117798 221.0 357.142914 63.0 358.139496 74.0 364.993896 74.0 379.0289 63.0 400.926788 63.0 418.140808 74.0 436.15979 63.0 443.128815 63.0 450.096405 74.0 478.184387 63.0 479.106812 63.0 493.108795 74.0 531.962708 74.0 543.974304 63.0 598.246582 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334055 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 326.1726 Da; putative annotation: N/A; putative formula: C17H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334055 SCANS=12516 51.701401 102.0 59.0131 502.0 62.808701 97.0 71.013199 243.0 73.0289 202.0 74.035103 97.0 78.562103 113.0 79.0914 116.0 85.029198 100.0 88.585197 102.0 89.023903 722.0 91.912498 252.0 101.024101 999.0 103.0401 360.0 113.024597 147.0 117.582703 103.0 119.034897 262.0 120.314201 106.0 121.128304 111.0 121.401901 130.0 121.493797 110.0 125.024101 179.0 131.034897 191.0 140.844101 105.0 143.035202 159.0 163.061295 841.0 169.014404 196.0 174.956299 348.0 182.021393 126.0 183.029907 117.0 201.779099 119.0 205.072296 339.0 207.6604 114.0 222.0448 122.0 304.915405 151.0 348.638885 116.0 370.709991 114.0 442.154785 134.0 461.240112 148.0 467.009491 139.0 473.214386 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334056 PEPMASS=193.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334056 SCANS=12517 55.017399 35.0 57.0331 29.0 58.004398 32.0 59.012501 704.0 59.016998 14.0 61.986698 38.0 71.012398 169.0 72.991699 47.0 73.0242 11.0 73.028 125.0 78.957397 13.0 83.012398 81.0 85.028 195.0 87.007301 22.0 91.797096 21.0 91.803101 15.0 96.958702 41.0 99.007401 75.0 101.023003 373.0 113.022797 38.0 146.861496 14.0 146.968704 13.0 147.859497 18.0 154.905304 20.0 156.9021 23.0 158.845505 999.0 158.856003 14.0 159.026199 10.0 162.837799 37.0 168.066406 10.0 192.847 14.0 192.870499 21.0 193.070694 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334057 PEPMASS=859.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 666.3154 Da; putative annotation: N/A; putative formula: C36H46N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334057 SCANS=12518 60.599701 138.0 62.976898 128.0 62.982498 103.0 63.0191 116.0 64.6185 114.0 65.573196 114.0 65.638603 108.0 65.650803 91.0 71.012802 621.0 72.992104 700.0 73.028503 134.0 75.007797 379.0 76.728897 110.0 78.291801 105.0 81.402603 109.0 85.028503 422.0 87.007896 172.0 89.023499 203.0 95.012901 145.0 99.007896 290.0 101.023399 152.0 103.0028 187.0 103.077797 108.0 103.081398 147.0 103.919601 128.0 111.430099 115.0 113.023499 999.0 115.194 130.0 132.3992 110.0 133.013596 201.0 134.223404 116.0 154.9953 207.0 171.945099 246.0 175.024902 101.0 186.932602 136.0 193.035095 585.0 245.947906 215.0 303.494598 191.0 303.513794 257.0 351.644989 105.0 360.773712 112.0 362.958313 112.0 378.082092 115.0 415.826813 124.0 535.00061 105.0 601.901794 115.0 632.404724 117.0 662.864319 137.0 845.424622 132.0 859.366211 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334058 PEPMASS=377.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 188.0942 Da; putative annotation: N/A; putative formula: C11H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample6_1295_SN_500MLNEG:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334058 SCANS=12519 57.033401 12.0 59.012798 11.0 73.028603 10.0 81.033401 37.0 83.049202 209.0 85.028397 83.0 99.044197 46.0 109.028503 118.0 111.007004 11.0 125.023201 44.0 127.039101 999.0 153.0186 44.0 169.013596 37.0 171.029205 683.0 205.097305 10.0 207.1138 12.0 223.6521 11.0 289.144592 17.0 289.181488 20.0 315.163605 14.0 333.133209 14.0 333.170685 36.0 377.1203 22.0 377.165314 54.0 377.205597 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334059 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 522.1357 Da; putative annotation: N/A; putative formula: C29H30O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC93:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334059 SCANS=12520 71.012299 619.0 75.510803 40.0 85.028 55.0 87.007599 44.0 89.022797 686.0 90.583 43.0 90.705803 36.0 91.906601 49.0 93.569298 38.0 101.022903 591.0 104.6138 39.0 113.022903 478.0 119.033501 247.0 119.783302 38.0 123.039001 42.0 125.023399 77.0 131.033005 60.0 143.033401 151.0 161.044998 154.0 174.483597 38.0 179.055099 264.0 221.066605 999.0 223.121201 41.0 249.0616 816.0 263.076111 52.0 323.098785 775.0 341.109009 380.0 383.119385 281.0 411.112213 47.0 485.152405 87.0 503.162903 190.0 547.986877 47.0 583.007812 45.0 827.269897 434.0 863.24231 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334060 PEPMASS=346.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl beta-D-glucopyranoside (delta mass: 27.0106 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334060 SCANS=12521 51.2174 12.0 55.0182 87.0 57.033798 43.0 59.010201 27.0 59.013199 649.0 66.708603 13.0 66.909401 12.0 71.013397 472.0 72.992599 14.0 73.029099 233.0 83.013496 127.0 85.029297 285.0 86.000504 33.0 87.008499 35.0 89.0243 110.0 95.013496 33.0 99.008797 108.0 100.944702 15.0 101.024399 874.0 101.031197 31.0 101.034302 20.0 113.017303 24.0 113.024597 229.0 119.034698 25.0 129.020096 15.0 143.034698 17.0 150.410995 14.0 159.029602 43.0 161.045395 210.0 166.236099 14.0 183.175797 14.0 227.781906 15.0 272.370789 15.0 319.212494 999.0 336.258911 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334061 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.1366 Da; putative annotation: N/A; putative formula: C21H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334061 SCANS=12522 54.3866 131.0 56.9352 116.0 57.033401 129.0 59.012699 450.0 62.9147 144.0 71.012901 165.0 71.8041 124.0 72.3508 136.0 73.028397 218.0 77.681503 120.0 83.012497 118.0 83.414902 136.0 84.901901 136.0 88.025803 168.0 89.023201 378.0 89.7967 107.0 95.818398 158.0 101.0233 699.0 106.501503 112.0 113.023201 288.0 119.0336 175.0 120.815598 133.0 122.166901 140.0 127.667099 132.0 143.033905 217.0 150.684601 132.0 161.044403 322.0 175.887497 169.0 176.925797 120.0 207.852997 165.0 218.283203 314.0 247.883102 136.0 271.154999 419.0 289.833099 180.0 303.504486 229.0 310.956207 132.0 327.124115 301.0 339.122986 155.0 373.185913 308.0 373.874512 156.0 418.062805 159.0 501.677185 137.0 519.244019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334062 PEPMASS=377.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 196.1582 Da; putative annotation: N/A; putative formula: C11H20N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334062 SCANS=12523 113.092499 132.0 121.141098 46.0 126.880302 39.0 131.195099 35.0 134.916901 400.0 136.014206 35.0 136.912994 36.0 140.929199 311.0 148.835495 44.0 152.927994 79.0 160.975098 46.0 165.030807 196.0 175.115601 32.0 179.164597 87.0 181.065903 853.0 187.281601 31.0 191.291107 74.0 196.977005 85.0 205.082794 90.0 209.186295 44.0 210.088394 27.0 217.103699 279.0 223.065002 156.0 227.133499 40.0 229.252594 31.0 235.087601 97.0 240.979294 63.0 243.248596 67.0 256.910889 31.0 269.197113 46.0 279.267303 108.0 281.176514 39.0 282.849213 44.0 283.367096 33.0 285.258514 141.0 297.196198 999.0 303.342987 84.0 305.187988 47.0 308.884796 105.0 313.364014 41.0 315.179596 120.0 323.216705 120.0 331.172089 256.0 333.110901 113.0 341.317993 698.0 344.785889 28.0 345.346405 133.0 359.219208 673.0 376.409485 78.0 377.007202 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334063 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_C8_706:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334063 SCANS=12524 53.098301 30.0 55.017899 53.0 55.105 30.0 59.012901 999.0 63.279099 31.0 71.012901 341.0 73.028702 149.0 73.336899 27.0 83.013298 54.0 85.0289 177.0 87.570503 31.0 89.023697 228.0 98.971397 47.0 101.024002 300.0 113.024101 179.0 119.035202 38.0 148.628998 31.0 159.030106 34.0 161.045197 206.0 191.092499 134.0 227.134903 29.0 251.113205 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334064 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 341.1107 Da; putative annotation: N/A; putative formula: C15H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B12:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334064 SCANS=12525 50.185799 110.0 52.9869 120.0 55.741501 117.0 59.013 437.0 68.733498 137.0 71.013298 487.0 83.523003 167.0 85.028999 152.0 89.0242 999.0 99.008698 183.0 113.0242 229.0 114.573402 169.0 125.024399 342.0 128.2854 158.0 161.045502 202.0 168.042801 241.0 173.4823 149.0 183.064896 156.0 185.208603 156.0 233.066803 528.0 293.089203 454.0 382.347687 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334065 PEPMASS=596.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Malformin A1 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334065 SCANS=12526 64.950996 31.0 71.989899 35.0 73.9692 26.0 74.005501 53.0 85.039398 44.0 90.966797 46.0 100.021103 236.0 109.039299 141.0 111.0186 29.0 111.055 61.0 126.000603 324.0 128.015594 26.0 139.050201 42.0 139.086899 46.0 140.070801 28.0 141.065704 999.0 143.0271 415.0 155.081894 137.0 167.081406 56.0 181.096893 118.0 184.1082 44.0 185.0746 106.0 191.081894 29.0 207.057205 32.0 208.108597 73.0 210.088394 95.0 211.144699 63.0 212.102798 28.0 222.123993 58.0 230.002396 25.0 233.165207 48.0 242.186707 26.0 251.114594 35.0 253.129593 47.0 254.150497 31.0 263.212494 35.0 268.167206 26.0 304.200287 26.0 306.218109 25.0 322.213806 26.0 350.208313 28.0 367.234802 464.0 389.217102 41.0 451.238312 348.0 460.256012 218.0 462.273987 207.0 494.24411 363.0 516.224976 41.0 528.231873 619.0 550.213928 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334066 PEPMASS=254.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 62.9952 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334066 SCANS=12527 59.012402 48.0 61.9869 334.0 69.148102 21.0 71.012398 102.0 72.987099 25.0 72.9916 29.0 73.027603 28.0 75.007301 43.0 85.028099 109.0 88.614304 19.0 89.023201 74.0 92.177803 100.0 101.023201 60.0 101.847198 24.0 102.520203 22.0 113.023003 40.0 115.720299 24.0 117.710098 23.0 168.303101 26.0 181.071106 51.0 191.037704 31.0 191.055298 999.0 192.059692 112.0 193.058594 32.0 193.931595 28.0 253.0923 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334067 PEPMASS=341.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 57.958 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334067 SCANS=12528 59.012501 500.0 71.012299 218.0 75.007301 368.0 80.476303 67.0 81.5504 60.0 82.370201 69.0 85.028 941.0 85.0327 121.0 87.007202 181.0 87.432602 67.0 89.023003 176.0 95.012398 223.0 99.007301 271.0 107.048897 979.0 113.023003 999.0 117.017998 217.0 175.024597 92.0 198.964401 69.0 245.076904 236.0 283.082703 381.0 341.039215 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334068 PEPMASS=613.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 130.042 Da; putative annotation: N/A; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:9885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334068 SCANS=12529 50.291801 50.0 55.865002 58.0 61.8255 69.0 66.942101 62.0 67.068497 54.0 70.0439 63.0 73.484001 59.0 84.155701 69.0 99.3368 74.0 112.720901 72.0 113.4701 62.0 123.008904 95.0 125.024399 253.0 126.027603 91.0 142.360703 71.0 169.014206 999.0 170.017502 130.0 180.042694 129.0 187.952499 59.0 190.419998 77.0 191.034698 67.0 195.066406 299.0 206.757904 68.0 211.024597 180.0 225.076904 117.0 243.333801 99.0 271.045593 242.0 281.068512 79.0 295.045898 89.0 313.056488 115.0 335.233093 74.0 465.067108 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334069 PEPMASS=256.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 15.0056 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_74:scan:2699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334069 SCANS=12530 50.0886 92.0 50.091 121.0 76.436096 49.0 81.046097 59.0 109.029297 319.0 116.928001 98.0 149.400208 54.0 153.022507 76.0 167.963303 218.0 178.247604 115.0 183.953995 213.0 185.087799 119.0 191.075394 54.0 197.072693 63.0 197.093094 57.0 198.055298 180.0 211.940506 232.0 211.966003 149.0 213.0737 220.0 213.098602 155.0 219.830093 283.0 219.858093 315.0 223.998795 56.0 230.687302 49.0 240.071503 57.0 241.0466 170.0 241.077698 897.0 256.097504 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334070 PEPMASS=933.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 530.2504 Da; putative annotation: N/A; putative formula: C34H34N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334070 SCANS=12531 91.9842 17.0 93.071098 57.0 114.748398 21.0 121.0644 14.0 137.060196 705.0 138.061996 89.0 147.0784 111.0 165.090103 13.0 175.106796 18.0 177.128906 14.0 179.141907 14.0 187.113297 52.0 188.138397 19.0 189.126099 13.0 193.013901 13.0 201.124298 60.0 202.841995 14.0 203.143799 580.0 204.114899 20.0 204.1465 42.0 205.123993 261.0 207.016098 43.0 207.140198 149.0 219.136597 20.0 220.023499 109.0 220.0867 16.0 220.110001 94.0 221.1548 317.0 222.116592 23.0 239.009796 33.0 247.137894 43.0 262.467712 12.0 265.144714 999.0 266.14679 77.0 279.039703 15.0 281.001312 17.0 323.024414 21.0 385.20639 25.0 397.986511 15.0 402.976013 18.0 403.212402 631.0 404.218597 73.0 417.185608 17.0 443.983093 15.0 447.023285 14.0 486.993195 14.0 496.1297 17.0 504.991486 15.0 546.255676 14.0 595.002075 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334071 PEPMASS=795.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A3 (delta mass: 334.0535 Da; putative annotation: N/A; putative formula: C12H14O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334071 SCANS=12532 93.032303 136.0 113.0242 61.0 137.022202 999.0 179.037292 92.0 190.028503 114.0 205.052994 91.0 239.052002 469.0 281.057709 66.0 282.070404 132.0 307.98291 50.0 326.241913 225.0 422.144501 143.0 443.116699 782.0 662.770081 125.0 681.204102 814.0 681.275879 63.0 682.225403 67.0 726.187378 73.0 747.207214 118.0 794.086975 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334072 PEPMASS=477.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 388.211 Da; putative annotation: N/A; putative formula: C20H28N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334072 SCANS=12533 53.605499 22.0 57.034302 25.0 59.013901 999.0 59.016899 37.0 60.950199 23.0 68.608498 25.0 71.013802 247.0 73.029503 59.0 85.029404 95.0 89.024498 150.0 100.934303 30.0 101.024399 156.0 113.024597 100.0 117.035202 38.0 119.0345 44.0 120.221298 27.0 139.112595 164.0 145.029907 61.0 165.092499 113.0 181.123795 113.0 183.102493 388.0 200.764099 36.0 243.125 36.0 251.113907 43.0 413.217407 423.0 443.018707 34.0 459.226288 93.0 477.234985 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334073 PEPMASS=645.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sulfisomidin (delta mass: 367.9802 Da; putative annotation: N/A; putative formula: C12H17O3PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:QC-Mix_NEG_1:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334073 SCANS=12534 69.267601 13.0 69.2714 12.0 106.040497 17.0 121.063698 15.0 122.071404 19.0 196.018707 10.0 213.113098 26.0 221.785004 11.0 236.049606 14.0 277.076599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334074 PEPMASS=506.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 43.006 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334074 SCANS=12535 54.595798 22.0 59.013199 240.0 63.730202 24.0 71.009598 36.0 71.013397 521.0 72.993103 19.0 73.029099 238.0 84.855797 19.0 85.028999 168.0 89.0242 257.0 91.942902 25.0 95.013702 30.0 97.029602 32.0 99.008698 103.0 101.024498 555.0 109.318703 25.0 113.024597 247.0 115.040001 37.0 119.0355 36.0 125.0243 63.0 131.035004 52.0 143.0354 63.0 159.030197 74.0 161.045502 458.0 233.0681 30.0 261.804993 24.0 326.112488 47.0 327.144806 26.0 331.176392 311.0 376.320709 27.0 463.218811 999.0 473.640411 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334075 PEPMASS=713.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 368.1244 Da; putative annotation: N/A; putative formula: C18H12N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334075 SCANS=12536 57.033199 45.0 121.028397 79.0 165.054901 534.0 166.058807 14.0 179.070694 331.0 187.036804 56.0 201.052902 318.0 219.027405 65.0 233.043396 12.0 345.135712 23.0 367.116608 999.0 368.119598 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334076 PEPMASS=280.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 101.995 Da; putative annotation: N/A; putative formula: C3H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334076 SCANS=12537 72.9916 54.0 82.028397 18.0 84.007301 24.0 87.368103 16.0 88.002998 15.0 88.986603 36.0 98.023399 350.0 99.378403 15.0 100.002403 31.0 102.054497 27.0 106.040604 34.0 109.0401 17.0 111.031403 20.0 112.039398 29.0 115.986603 21.0 119.048798 81.0 128.033707 31.0 136.0755 18.0 138.417603 15.0 163.039093 111.0 164.067703 17.0 178.086304 999.0 180.065598 378.0 198.131805 29.0 200.070404 81.0 218.082001 85.0 236.0457 131.0 242.121796 65.0 262.07251 132.0 280.131012 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334077 PEPMASS=623.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 444.3609 Da; putative annotation: N/A; putative formula: C22H48N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H5:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334077 SCANS=12538 59.0131 583.0 66.360298 177.0 71.013397 370.0 73.797997 172.0 74.373802 167.0 85.020897 184.0 85.215103 176.0 89.0242 849.0 101.024002 244.0 108.392197 192.0 109.531403 159.0 119.035103 297.0 133.244003 206.0 385.411102 233.0 443.353912 999.0 467.870514 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334078 PEPMASS=632.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 67.9975 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334078 SCANS=12539 101.025703 84.0 112.018303 104.0 127.0401 879.0 162.057404 200.0 179.072693 57.0 204.079407 142.0 213.056 70.0 272.096313 107.0 300.091095 93.0 332.116211 156.0 354.103302 183.0 355.108093 59.0 370.127289 55.0 402.154785 92.0 564.213806 999.0 565.207275 39.0 568.16272 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334079 PEPMASS=693.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 500.3094 Da; putative annotation: N/A; putative formula: C25H44N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334079 SCANS=12540 89.023201 14.0 103.0056 16.0 113.0233 93.0 131.034195 37.0 133.013397 41.0 140.994797 18.0 161.007904 15.0 163.024994 53.0 175.0233 11.0 193.034897 999.0 517.313416 57.0 693.348328 804.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334080 PEPMASS=386.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 84.0494 Da; putative annotation: N/A; putative formula: C5H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334080 SCANS=12541 71.732903 66.0 98.249001 64.0 102.870499 76.0 109.0569 57.0 118.024902 59.0 118.714302 74.0 128.059097 55.0 139.079498 66.0 144.072906 89.0 165.056396 76.0 186.157303 93.0 199.099792 64.0 200.997604 68.0 208.054703 68.0 210.493805 64.0 212.141495 315.0 213.132904 116.0 215.000702 64.0 215.064697 59.0 218.063797 78.0 227.077698 83.0 230.142303 127.0 230.207901 118.0 233.047699 89.0 238.147598 87.0 239.290298 61.0 240.138107 385.0 240.9897 87.0 241.126007 97.0 243.126205 82.0 251.135101 83.0 253.029999 61.0 254.491699 87.0 258.015808 63.0 258.148895 999.0 259.18161 106.0 261.110413 59.0 263.031586 142.0 264.115906 72.0 277.784393 59.0 281.113708 57.0 283.020813 70.0 284.126587 351.0 298.068787 68.0 320.115692 61.0 324.192902 123.0 326.014801 70.0 340.06781 74.0 340.189087 121.0 358.206787 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334081 PEPMASS=609.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 294.0948 Da; putative annotation: N/A; putative formula: C11H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334081 SCANS=12542 59.013199 105.0 61.987499 16.0 68.995003 11.0 69.034103 11.0 71.0131 129.0 72.9925 14.0 73.029198 56.0 83.013603 14.0 85.0289 44.0 87.008301 15.0 89.0242 47.0 93.033798 53.0 97.029404 50.0 99.0084 31.0 99.044899 10.0 101.0242 63.0 108.0215 41.0 111.009598 13.0 111.081703 25.0 112.985603 76.0 113.024696 36.0 121.066101 10.0 122.037201 26.0 123.044701 12.0 135.046204 11.0 136.017395 11.0 137.024597 135.0 155.072906 32.0 179.0345 105.0 183.066895 10.0 191.108597 14.0 197.047195 12.0 225.093201 34.0 239.059097 45.0 297.148895 63.0 300.026886 10.0 309.116089 10.0 315.160614 999.0 357.170685 11.0 477.20871 348.0 609.263428 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334082 PEPMASS=279.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 57.9601 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B1:scan:5295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334082 SCANS=12543 55.869499 16.0 57.035 22.0 59.014198 36.0 69.034897 182.0 71.050598 410.0 74.962303 312.0 78.919197 258.0 80.917198 182.0 83.050201 25.0 94.864601 18.0 104.103302 18.0 121.030098 128.0 123.080902 22.0 131.025101 576.0 134.038406 77.0 135.045898 19.0 136.649002 17.0 147.009598 48.0 147.082199 28.0 149.098206 130.0 162.723602 19.0 177.092804 181.0 177.733398 20.0 178.9897 37.0 189.129303 24.0 191.144897 50.0 191.996399 32.0 217.124695 36.0 217.159897 39.0 221.054398 24.0 221.062698 19.0 221.082901 999.0 221.110992 31.0 235.135895 79.0 235.171402 122.0 242.794693 30.0 246.881393 25.0 261.151215 19.0 278.850189 487.0 278.909698 33.0 279.040314 75.0 279.08551 49.0 279.12561 217.0 279.161987 424.0 279.197388 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334083 PEPMASS=769.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 572.1879 Da; putative annotation: N/A; putative formula: C34H36O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334083 SCANS=12544 59.012199 57.0 71.012299 51.0 80.304901 23.0 83.012299 29.0 87.9077 31.0 94.834198 28.0 96.959099 30.0 96.991997 27.0 101.0233 34.0 113.0233 52.0 123.0075 38.0 124.0158 30.0 133.127808 25.0 137.023499 65.0 138.031006 73.0 153.054794 164.0 157.088394 30.0 165.054993 35.0 175.037903 26.0 181.013306 124.0 181.049896 44.0 182.021103 188.0 182.411194 25.0 183.029205 155.0 195.066803 46.0 196.036896 44.0 197.044907 999.0 223.095306 88.0 261.513092 24.0 299.094513 32.0 311.09259 73.0 314.116302 283.0 315.125305 92.0 317.102814 62.0 326.065613 98.0 326.116394 240.0 327.071808 48.0 328.133301 32.0 329.139709 758.0 340.913208 27.0 341.045807 39.0 341.088501 751.0 341.139709 297.0 409.319885 27.0 458.464111 29.0 489.048004 27.0 679.206787 30.0 701.244324 236.0 765.826477 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334084 PEPMASS=215.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PHENYLACETIC ACID (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334084 SCANS=12545 79.957703 76.0 89.040199 32.0 93.0355 16.0 96.960999 15.0 106.043602 15.0 107.051498 31.0 108.023003 11.0 117.035896 18.0 134.038605 200.0 135.046494 999.0 215.002594 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334085 PEPMASS=744.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 565.3567 Da; putative annotation: N/A; putative formula: C28H56NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334085 SCANS=12546 59.0126 622.0 71.012604 457.0 73.028297 197.0 78.957703 163.0 79.9561 159.0 80.963898 449.0 83.012497 257.0 85.028198 217.0 89.023102 426.0 97.028297 99.0 99.9244 104.0 100.932198 87.0 101.023102 591.0 112.039001 87.0 113.023003 393.0 115.038498 85.0 115.919403 180.0 116.927101 999.0 116.931503 78.0 119.033699 117.0 131.0336 118.0 141.958801 88.0 142.049698 156.0 143.0336 143.0 154.049698 260.0 161.044296 222.0 163.059998 95.0 164.894104 96.0 184.060303 75.0 205.070404 739.0 205.920502 104.0 221.065094 135.0 255.231903 120.0 281.247406 148.0 284.596405 83.0 302.638794 120.0 302.660004 97.0 309.315186 116.0 350.235413 162.0 360.255402 93.0 361.23941 97.0 364.250885 157.0 376.250397 94.0 378.266388 288.0 410.361908 307.0 442.201508 100.0 510.181793 173.0 570.201599 134.0 626.421875 126.0 744.414673 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334086 PEPMASS=296.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid_CID20_170906 (delta mass: 129.9579 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334086 SCANS=12547 57.025101 58.0 59.012402 141.0 59.320599 58.0 61.289902 57.0 65.582703 73.0 66.692001 64.0 67.107498 62.0 75.733902 59.0 85.028397 71.0 87.043404 78.0 106.732101 68.0 108.020103 86.0 109.347702 62.0 110.586098 64.0 115.038803 115.0 115.946899 65.0 123.0439 394.0 152.010406 193.0 161.080399 126.0 167.034103 999.0 194.960907 159.0 217.852997 69.0 225.227097 69.0 229.107803 389.0 235.963303 83.0 249.076599 95.0 250.987793 98.0 253.001801 84.0 268.997406 639.0 281.969604 125.0 296.992889 715.0 297.098907 299.0 297.134888 237.0 297.211914 80.0 297.242798 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334087 PEPMASS=365.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 276.0115 Da; putative annotation: N/A; putative formula: C7H4N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334087 SCANS=12548 58.005299 24.0 59.010799 13.0 59.0131 873.0 71.013199 291.0 72.9925 67.0 73.028999 33.0 83.013496 22.0 85.029099 18.0 87.0084 195.0 89.024101 999.0 99.008499 81.0 101.0242 11.0 111.008499 12.0 111.044998 17.0 113.024399 10.0 115.003601 203.0 117.012604 10.0 117.019402 573.0 125.0243 11.0 129.019501 16.0 135.029907 183.0 161.009201 192.0 171.029999 41.0 173.009201 27.0 175.024704 487.0 189.004105 205.0 215.019394 14.0 215.055893 13.0 365.069611 11.0 365.111298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334088 PEPMASS=1010.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 125.3611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6083:QExHF_NM_MSC_D0_control_00596:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334088 SCANS=12549 152.995804 43.0 155.537292 24.0 159.108398 21.0 178.989807 20.0 181.966293 31.0 183.963303 20.0 210.879303 84.0 223.001602 24.0 234.585907 18.0 237.613007 19.0 241.0121 110.0 271.004486 29.0 279.233002 46.0 281.249512 26.0 283.264313 149.0 303.233307 193.0 395.111786 25.0 419.256897 121.0 423.264801 19.0 439.226013 22.0 442.839111 20.0 581.309387 131.0 599.319214 28.0 795.638672 23.0 797.652222 29.0 827.503784 21.0 844.004822 22.0 849.041199 41.0 863.55957 50.0 885.550293 999.0 986.712524 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334089 PEPMASS=251.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334089 SCANS=12550 51.831799 26.0 57.033501 56.0 59.012798 74.0 74.959099 24.0 85.028503 999.0 87.008202 22.0 113.357903 30.0 129.018295 133.0 147.0289 75.0 151.216797 28.0 173.008606 32.0 191.018997 345.0 209.029602 34.0 214.569595 26.0 219.356705 39.0 251.040207 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334090 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334090 SCANS=12551 59.0126 999.0 69.994301 335.0 71.012497 280.0 73.028099 110.0 75.702499 82.0 79.9561 545.0 80.963799 310.0 85.028297 183.0 87.007698 115.0 89.023399 149.0 94.028702 174.0 94.475403 82.0 96.780602 109.0 101.023201 142.0 132.590302 97.0 136.039505 169.0 229.683594 101.0 251.023102 162.0 251.080093 809.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334091 PEPMASS=915.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00683 PI 36:4 (delta mass: 57.9595 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334091 SCANS=12552 100.932198 65.0 100.9328 71.0 152.992798 69.0 152.993805 97.0 152.994904 97.0 152.995895 69.0 158.973007 77.0 158.974106 88.0 158.975204 71.0 178.291199 75.0 178.292496 114.0 178.293701 60.0 211.293198 56.0 241.006104 66.0 241.008102 124.0 241.010101 172.0 241.0121 137.0 241.014206 78.0 255.226898 65.0 255.229095 115.0 255.231293 152.0 255.233505 116.0 255.235703 64.0 263.538208 56.0 303.224792 66.0 303.2276 134.0 303.230499 201.0 303.233307 182.0 303.236115 110.0 391.216309 59.0 391.220398 105.0 391.224609 126.0 391.228699 90.0 451.118805 59.0 553.264587 80.0 553.271606 129.0 553.278625 132.0 553.285522 85.0 571.268005 61.0 571.27533 116.0 571.282593 169.0 571.289917 153.0 571.297302 95.0 857.473816 140.0 857.487305 445.0 857.500793 769.0 857.514221 999.0 857.52771 773.0 857.541199 450.0 857.554688 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334092 PEPMASS=373.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 176.068 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334092 SCANS=12553 55.017502 16.0 59.0098 11.0 59.012501 155.0 71.012398 58.0 73.028 57.0 83.012497 46.0 85.028099 88.0 87.007103 10.0 91.798798 29.0 95.012497 17.0 99.007202 37.0 101.023003 273.0 109.028198 21.0 111.0075 37.0 113.023201 39.0 121.028099 141.0 123.007202 50.0 125.023102 21.0 125.994698 17.0 127.002502 44.0 135.043701 38.0 136.986603 31.0 137.023102 125.0 137.994797 22.0 138.031097 77.0 139.002502 80.0 151.002197 13.0 153.018097 40.0 153.054504 305.0 155.034103 17.0 161.044296 24.0 166.997192 62.0 179.034103 28.0 180.005707 11.0 180.998306 13.0 181.013306 153.0 182.021103 159.0 183.028397 71.0 184.037003 11.0 193.070908 54.0 195.029099 158.0 196.036896 37.0 197.044601 999.0 225.039902 133.0 255.050705 21.0 285.061401 26.0 343.065887 18.0 358.09079 74.0 373.113586 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334093 PEPMASS=258.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 100.0273 Da; putative annotation: N/A; putative formula: C3H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:3271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334093 SCANS=12554 73.040703 25.0 99.019997 167.0 116.050697 32.0 127.015297 23.0 128.050598 132.0 130.066299 159.0 146.061401 14.0 149.907898 11.0 151.923294 17.0 156.045502 63.0 158.061203 999.0 167.918304 13.0 183.912796 17.0 184.040802 13.0 187.087601 13.0 197.0728 15.0 201.065094 18.0 215.082397 18.0 219.845505 62.0 221.842407 131.0 230.093399 44.0 240.078094 75.0 258.088287 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334094 PEPMASS=1356.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 655.6117 Da; putative annotation: N/A; putative formula: C40H81NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_C_Nov_m34:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334094 SCANS=12555 140.011307 36.0 163.016006 14.0 196.038193 35.0 239.238098 22.0 253.217804 38.0 255.232895 89.0 279.232605 14.0 281.248505 999.0 282.252106 139.0 283.259796 16.0 418.272797 34.0 436.284302 56.0 674.513123 18.0 698.508972 12.0 700.529724 824.0 701.532471 237.0 702.542786 32.0 726.541687 20.0 744.560181 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334095 PEPMASS=639.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 460.3549 Da; putative annotation: N/A; putative formula: C29H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096831_n:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334095 SCANS=12556 59.012501 740.0 60.186001 120.0 62.417301 120.0 69.749901 135.0 71.012398 565.0 78.9133 117.0 82.246201 138.0 85.811699 170.0 89.022903 999.0 101.022903 416.0 112.984398 405.0 113.023201 379.0 119.033401 225.0 161.044403 205.0 171.102005 161.0 179.055298 288.0 205.438904 162.0 252.069397 153.0 264.536804 158.0 299.260101 174.0 525.22168 162.0 639.415283 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334096 PEPMASS=505.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 164.0854 Da; putative annotation: N/A; putative formula: C9H13N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334096 SCANS=12557 50.532299 113.0 50.7589 98.0 51.9086 88.0 59.012299 415.0 63.654301 111.0 71.012398 566.0 75.588203 144.0 84.056801 107.0 85.028397 143.0 89.023102 999.0 91.902298 188.0 91.955597 122.0 99.007301 245.0 101.023102 272.0 113.022903 173.0 121.344704 116.0 125.023102 374.0 181.085693 675.0 183.334595 129.0 185.081894 255.0 229.010406 140.0 233.067093 369.0 293.087402 675.0 377.383606 160.0 481.869507 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334097 PEPMASS=527.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 378.1898 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334097 SCANS=12558 57.033901 48.0 59.013302 801.0 71.013199 786.0 71.017601 15.0 72.9925 15.0 73.029297 154.0 83.013802 65.0 85.024399 13.0 85.0289 198.0 87.0084 68.0 89.0243 999.0 95.013397 42.0 97.029404 19.0 99.008499 69.0 101.024399 633.0 111.0084 19.0 113.024696 308.0 115.040001 18.0 119.034698 145.0 125.024399 97.0 131.035095 364.0 141.017197 33.0 143.0354 56.0 149.044907 291.0 149.057007 16.0 161.025101 32.0 161.046005 83.0 165.092896 614.0 167.035706 33.0 179.055298 98.0 185.058807 19.0 187.074097 62.0 187.134506 38.0 191.055496 139.0 213.039795 34.0 233.066696 15.0 241.051605 91.0 247.095398 29.0 255.068207 19.0 256.07489 103.0 270.090393 15.0 271.099091 209.0 293.085907 39.0 301.1091 38.0 327.147308 352.0 349.125488 87.0 349.186615 98.0 459.187592 854.0 481.171387 318.0 481.231506 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334098 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 328.1155 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334098 SCANS=12559 53.460499 68.0 53.4645 67.0 59.012402 129.0 69.247704 93.0 69.251801 206.0 71.012199 113.0 81.032997 47.0 83.012604 52.0 85.027901 62.0 91.016998 52.0 95.012398 95.0 96.780098 106.0 101.023003 53.0 107.012497 53.0 108.020103 64.0 109.027901 616.0 109.999496 130.0 111.007301 148.0 123.007103 165.0 124.014801 102.0 125.023102 340.0 137.022903 72.0 137.9944 74.0 139.001999 177.0 152.010193 51.0 153.017807 999.0 153.054001 51.0 154.025696 64.0 162.9272 43.0 165.017593 110.0 168.003906 49.0 168.041 356.0 169.012207 97.0 193.973099 42.0 197.044006 173.0 271.046204 70.0 297.061401 581.0 311.077301 175.0 329.047791 50.0 341.094208 51.0 343.772003 45.0 481.131012 637.0 481.172791 607.0 481.253601 80.0 481.267914 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334099 PEPMASS=1313.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 810.2714 Da; putative annotation: Verbascose; putative formula: C30H50O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_2_NEG:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334099 SCANS=12560 57.434101 53.0 68.046997 54.0 71.014099 341.0 73.0299 65.0 89.024803 218.0 95.025803 63.0 101.025002 347.0 113.0252 229.0 117.947403 50.0 119.035698 143.0 125.025101 82.0 143.036301 205.0 161.047302 158.0 179.057007 191.0 221.067505 739.0 249.0625 756.0 287.10141 53.0 323.100403 999.0 341.110687 342.0 377.223999 54.0 383.120087 310.0 411.114288 125.0 485.153107 422.0 489.531311 68.0 503.162689 119.0 545.176025 223.0 647.207275 175.0 665.213623 272.0 707.233215 171.0 808.080383 61.0 809.254028 122.0 822.719971 61.0 827.267883 97.0 869.284973 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334100 PEPMASS=266.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Argaminolic A (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334100 SCANS=12561 69.034103 366.0 96.960098 16.0 99.008499 12.0 107.037598 480.0 108.045502 241.0 148.077103 45.0 150.092499 55.0 176.071701 999.0 194.082504 41.0 220.061493 526.0 238.072296 57.0 266.066986 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334101 PEPMASS=623.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 462.2974 Da; putative annotation: N/A; putative formula: C21H43N4O5P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334101 SCANS=12562 59.0126 33.0 71.012604 132.0 73.028198 52.0 83.012199 19.0 85.028198 60.0 89.0233 23.0 99.0075 28.0 101.023201 216.0 113.023201 96.0 119.0336 11.0 123.080498 12.0 143.033707 11.0 159.029007 24.0 161.044601 57.0 425.269714 16.0 443.280212 18.0 461.291412 249.0 623.344116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334102 PEPMASS=301.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 116.007 Da; putative annotation: N/A; putative formula: N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334102 SCANS=12563 50.114201 146.0 65.207298 149.0 67.476501 147.0 71.0131 162.0 102.8629 126.0 104.518204 147.0 115.002701 579.0 128.034302 340.0 131.747299 150.0 141.065796 190.0 154.014008 207.0 165.007599 150.0 167.045105 298.0 185.056702 999.0 283.058014 186.0 301.068207 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334103 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 88.0525 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334103 SCANS=12564 51.461201 89.0 51.4645 89.0 58.453499 83.0 59.012901 311.0 61.9874 348.0 71.012802 502.0 73.619003 104.0 85.028603 549.0 89.023399 892.0 101.023697 196.0 103.0028 309.0 113.023598 999.0 113.866096 87.0 116.0709 141.0 117.0746 99.0 131.033997 338.0 193.034897 364.0 222.997696 95.0 270.257385 97.0 281.086395 335.0 281.118988 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334104 PEPMASS=329.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 36.0575 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl3:scan:2934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334104 SCANS=12565 59.013699 22.0 71.013702 53.0 83.050102 23.0 85.065903 16.0 97.065804 11.0 111.044998 13.0 129.055603 48.0 141.055603 21.0 148.052505 13.0 159.066299 17.0 164.084396 17.0 173.467697 15.0 173.476898 23.0 177.092102 57.0 192.115601 70.0 201.113297 13.0 202.078796 45.0 205.123398 75.0 218.095001 17.0 220.134399 14.0 220.146805 472.0 221.154694 999.0 225.186005 53.0 236.105392 708.0 293.175812 444.0 329.233398 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334105 PEPMASS=371.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 111.9925 Da; putative annotation: N/A; putative formula: C2HN4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1711_Ld1s_spleen_P80_1_20200814211213:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334105 SCANS=12566 51.345901 49.0 66.546997 56.0 71.147697 45.0 73.476799 52.0 78.954903 606.0 85.439598 55.0 86.218002 52.0 96.864197 59.0 96.968697 999.0 124.005898 61.0 124.342499 59.0 168.990402 72.0 259.021393 235.0 273.039001 119.0 301.041107 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334106 PEPMASS=1201.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 608.2777 Da; putative annotation: N/A; putative formula: C31H48N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334106 SCANS=12567 84.034798 16.0 85.034103 31.0 101.026001 27.0 103.166199 27.0 121.067497 22.0 123.045197 42.0 123.555199 15.0 125.022301 26.0 137.001907 29.0 146.964096 20.0 149.043198 24.0 179.037094 26.0 203.042007 18.0 205.073105 18.0 209.046097 35.0 211.032898 26.0 225.246201 17.0 237.120499 36.0 239.004395 21.0 245.920303 17.0 262.928986 23.0 263.024902 26.0 279.048309 20.0 282.050201 31.0 299.164886 537.0 300.169189 31.0 315.031891 31.0 316.976105 21.0 353.024689 17.0 385.135315 18.0 391.897491 33.0 425.199097 27.0 461.2164 327.0 461.606995 18.0 462.227509 55.0 483.091797 18.0 492.188599 22.0 527.142517 40.0 559.12738 14.0 591.757202 17.0 593.010193 16.0 593.164124 26.0 593.262085 999.0 594.266418 180.0 597.673584 20.0 607.271118 206.0 608.28772 122.0 661.182312 16.0 685.104675 15.0 841.240295 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334107 PEPMASS=319.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 138.0082 Da; putative annotation: N/A; putative formula: C3H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:3982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334107 SCANS=12568 59.0131 211.0 59.013302 292.0 59.0135 295.0 59.013802 221.0 61.987598 194.0 61.9879 292.0 61.988098 453.0 61.9883 240.0 71.012802 244.0 71.0131 588.0 71.013397 958.0 71.013702 999.0 71.014 655.0 71.014297 323.0 79.956703 161.0 79.957001 266.0 79.957397 461.0 79.957703 261.0 79.958099 151.0 85.029297 159.0 85.029602 172.0 89.0243 165.0 89.024696 177.0 96.959396 232.0 96.9599 446.0 96.960403 446.0 96.9608 216.0 101.0233 269.0 101.023804 467.0 101.0243 589.0 101.024803 440.0 101.025299 243.0 128.271698 135.0 143.034805 161.0 143.035599 157.0 163.059692 172.0 163.060593 271.0 163.0616 297.0 163.062607 228.0 181.069901 165.0 181.071106 244.0 181.072205 263.0 181.073395 209.0 186.558197 131.0 186.559402 140.0 269.53421 141.0 275.841187 146.0 275.843414 138.0 283.1026 159.0 283.104889 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334108 PEPMASS=242.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Saliva:scan:4792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334108 SCANS=12569 50.268902 31.0 104.403397 34.0 130.066101 108.0 174.055801 999.0 196.037994 103.0 196.822403 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334109 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334109 SCANS=12570 82.029701 40.0 90.7855 11.0 92.063301 17.0 117.070999 90.0 119.0504 17.0 128.050705 44.0 130.066193 282.0 131.050507 14.0 132.081696 28.0 143.827805 13.0 147.045502 13.0 160.062805 14.0 160.066406 14.0 160.076797 999.0 174.055603 14.0 204.066406 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334110 PEPMASS=527.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 186.1768 Da; putative annotation: N/A; putative formula: C15H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334110 SCANS=12571 51.723301 201.0 55.303299 213.0 57.116199 242.0 59.013199 781.0 61.987801 400.0 65.356903 206.0 71.013298 909.0 76.165199 226.0 77.277199 233.0 77.366699 210.0 80.4198 224.0 80.492996 234.0 82.434601 224.0 82.690498 200.0 85.029198 398.0 89.024101 778.0 92.270699 195.0 94.347702 237.0 95.405403 205.0 101.0242 999.0 102.845596 214.0 105.024498 256.0 112.196602 223.0 112.985603 265.0 113.024498 594.0 125.024696 291.0 128.813797 255.0 135.0448 232.0 148.921707 213.0 153.208694 245.0 181.756897 249.0 183.138596 378.0 185.168106 233.0 207.980499 239.0 224.165298 272.0 289.085388 260.0 290.645508 240.0 319.227814 351.0 320.038788 316.0 446.50351 270.0 507.952698 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334111 PEPMASS=526.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 196.9431 Da; putative annotation: N/A; putative formula: C7H3NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334111 SCANS=12572 51.555099 60.0 51.646 65.0 52.2635 52.0 52.2649 48.0 55.847099 57.0 57.033699 79.0 57.808701 56.0 59.309101 50.0 61.972401 58.0 61.987499 73.0 65.6427 57.0 67.135399 51.0 82.953499 69.0 87.958099 58.0 94.134903 64.0 99.554497 75.0 101.963898 58.0 106.719002 63.0 109.029198 77.0 110.025398 61.0 111.045403 58.0 121.029297 191.0 123.3825 64.0 125.024002 120.0 135.044907 95.0 149.060501 209.0 151.003601 112.0 153.297897 63.0 157.550598 68.0 165.055496 474.0 169.014008 264.0 179.070999 999.0 182.167801 64.0 207.065994 77.0 239.905396 74.0 300.027405 716.0 301.034607 583.0 302.039215 157.0 319.730713 65.0 322.297485 68.0 329.139313 775.0 423.546387 87.0 463.087494 406.0 464.092102 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334112 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0255 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:11481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334112 SCANS=12573 50.311501 68.0 51.355202 85.0 51.504799 74.0 53.8246 82.0 54.460899 77.0 59.013199 647.0 60.491501 75.0 61.987701 169.0 62.229401 93.0 62.513599 76.0 70.100098 75.0 71.013298 475.0 85.029099 204.0 88.363602 106.0 89.024101 999.0 91.913803 137.0 96.280701 87.0 101.0243 653.0 104.258698 86.0 112.985603 271.0 113.0243 140.0 118.082001 86.0 119.034897 247.0 125.0242 177.0 131.035004 680.0 149.045502 409.0 151.003601 241.0 161.045395 169.0 175.223907 97.0 179.055801 125.0 180.104294 110.0 191.056396 319.0 207.073105 108.0 255.532196 108.0 269.138611 158.0 271.686615 97.0 319.567688 110.0 351.085205 115.0 369.715088 113.0 438.343811 112.0 442.389008 104.0 530.911682 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334113 PEPMASS=301.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 42.0115 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334113 SCANS=12574 78.960403 285.0 96.969597 214.0 120.966103 142.0 130.948196 61.0 134.991501 61.0 136.966202 61.0 138.9785 142.0 198.964294 61.0 222.982697 61.0 225.025101 61.0 241.011703 999.0 241.221207 142.0 299.952911 61.0 301.044312 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334114 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 112.0166 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334114 SCANS=12575 57.034901 856.0 59.011002 999.0 71.014198 856.0 78.024399 856.0 89.021797 856.0 99.009399 856.0 101.019203 999.0 111.015404 999.0 113.023499 856.0 133.065399 856.0 177.033493 856.0 180.997192 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334115 PEPMASS=1151.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PG(18:0_18:1) - [2.3-dihydroxypropoxy][2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 375.5015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:E82-2-2:scan:3687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334115 SCANS=12576 166.900208 136.0 167.677307 57.0 168.132095 52.0 177.662201 52.0 182.307007 46.0 184.377899 46.0 213.634201 134.0 253.5327 50.0 281.248993 999.0 282.252106 150.0 283.263489 255.0 417.242401 69.0 477.987213 51.0 491.278015 57.0 493.294891 64.0 610.660828 58.0 628.887878 53.0 683.140198 52.0 683.173706 59.0 684.594482 53.0 775.552612 650.0 1031.674438 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334116 PEPMASS=232.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF28_NEG:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334116 SCANS=12577 58.956699 41.0 65.332397 46.0 66.879898 47.0 73.047798 45.0 77.873802 39.0 79.956902 253.0 84.549004 58.0 95.4077 47.0 121.028603 203.0 122.036598 77.0 137.047699 713.0 152.071106 999.0 204.167496 39.0 215.428497 45.0 217.567398 41.0 219.511093 45.0 232.027695 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334117 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-00095_NEG:scan:3100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334117 SCANS=12578 51.731701 35.0 52.347401 34.0 52.405602 31.0 53.3368 30.0 56.815102 37.0 61.4394 31.0 61.719398 33.0 63.861301 28.0 66.065399 30.0 69.034203 45.0 71.013496 86.0 80.616501 31.0 84.0215 55.0 84.088303 36.0 91.282303 31.0 93.0345 80.0 97.029404 37.0 104.320396 34.0 107.050301 173.0 112.985603 299.0 121.0298 206.0 135.045502 41.0 143.0504 52.0 145.065796 39.0 157.132904 38.0 161.097305 100.0 173.060699 98.0 175.0401 54.0 179.034897 999.0 186.486496 38.0 187.039902 77.0 192.789902 34.0 203.728104 33.0 205.051193 35.0 205.0867 123.0 205.123398 70.0 206.022095 112.0 208.095001 31.0 217.051102 57.0 221.045395 104.0 249.040298 94.0 249.076004 174.0 249.113403 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334118 PEPMASS=518.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 339.243 Da; putative annotation: N/A; putative formula: C20H29N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098391_n:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334118 SCANS=12579 56.933601 253.0 59.012299 999.0 71.012199 876.0 73.027901 268.0 85.027802 342.0 89.023201 473.0 91.427597 235.0 95.2519 234.0 101.022903 568.0 108.0858 238.0 111.080101 414.0 113.0233 468.0 119.033699 304.0 125.095802 401.0 125.492203 300.0 129.700195 251.0 145.0858 278.0 159.101196 386.0 161.044403 514.0 231.686401 343.0 304.88089 303.0 402.165588 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334119 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334119 SCANS=12580 65.039703 323.0 65.043198 15.0 67.018898 25.0 91.018997 126.0 91.458 13.0 91.462997 27.0 93.034698 62.0 107.050301 263.0 108.021797 38.0 109.029503 203.0 110.316704 10.0 122.037498 86.0 135.008698 57.0 150.032501 27.0 151.027603 21.0 151.030701 18.0 151.040207 999.0 152.043793 17.0 163.039902 10.0 257.082489 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334120 PEPMASS=1151.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 972.3231 Da; putative annotation: N/A; putative formula: C56H44N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334120 SCANS=12581 59.014099 146.0 60.575298 37.0 71.014099 271.0 73.0298 96.0 78.5811 28.0 83.014297 36.0 85.030098 46.0 87.009201 57.0 89.024696 402.0 95.014297 26.0 96.587898 22.0 97.030098 38.0 101.024803 472.0 113.025002 256.0 119.0355 262.0 125.025002 119.0 131.035599 147.0 139.039993 16.0 143.035294 153.0 149.045593 21.0 159.031403 28.0 161.046295 348.0 161.063004 21.0 167.036606 21.0 179.0569 628.0 179.076904 28.0 203.058594 22.0 221.067596 788.0 263.0784 240.0 305.088806 59.0 323.099609 151.0 341.109589 190.0 365.110809 49.0 383.120392 999.0 425.129211 20.0 485.153992 65.0 503.1604 62.0 527.164001 69.0 545.063904 19.0 545.174316 734.0 545.282776 24.0 647.206421 91.0 665.218811 53.0 689.215393 86.0 707.070618 19.0 707.227417 641.0 749.240479 29.0 851.275024 24.0 869.280273 495.0 1031.33374 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334121 PEPMASS=339.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl beta-D-glucopyranoside (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E1_385:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334121 SCANS=12582 55.017899 57.0 57.0336 31.0 59.012901 481.0 71.013 306.0 72.992302 19.0 73.028702 188.0 83.013199 102.0 85.0289 215.0 86.000397 23.0 87.008102 25.0 89.023903 84.0 95.013496 21.0 99.0084 63.0 101.024101 656.0 111.008698 11.0 113.0243 133.0 119.034798 18.0 129.019196 10.0 143.0345 17.0 159.029999 23.0 161.045197 118.0 227.165695 11.0 319.212402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334122 PEPMASS=253.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 41.0149 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334122 SCANS=12583 63.541698 84.0 65.9673 81.0 68.243797 75.0 77.526199 78.0 79.957497 999.0 80.9655 641.0 87.136803 81.0 119.108803 80.0 126.905701 106.0 132.367599 71.0 134.507797 77.0 136.041 78.0 139.812607 72.0 144.045898 95.0 148.8965 75.0 154.871201 76.0 166.014008 137.0 171.082703 75.0 172.721695 85.0 181.067307 70.0 188.398804 73.0 210.004303 205.0 210.0242 86.0 212.003296 237.0 226.019302 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334123 PEPMASS=960.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 619.3124 Da; putative annotation: N/A; putative formula: C33H53N3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3121:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334123 SCANS=12584 71.014 136.0 81.0336 38.0 85.030602 142.0 89.024902 362.0 95.014 44.0 99.007103 51.0 101.023399 311.0 113.024002 510.0 119.034401 293.0 125.0224 208.0 127.039101 124.0 131.0327 61.0 141.022598 38.0 141.053894 58.0 143.037201 147.0 145.052307 88.0 149.0495 69.0 155.034607 52.0 159.029099 42.0 161.045593 654.0 173.033295 34.0 179.056107 558.0 187.0569 42.0 203.060394 117.0 221.066498 412.0 233.072098 42.0 245.066498 150.0 263.0737 80.0 305.091492 58.0 323.100494 295.0 341.104309 69.0 357.202087 37.0 369.211212 34.0 387.215302 54.0 547.295593 68.0 691.330383 68.0 709.348694 200.0 710.352478 83.0 751.347473 41.0 805.99823 54.0 853.388916 505.0 854.406494 102.0 855.388916 41.0 871.398376 999.0 872.403381 241.0 873.414429 40.0 913.407288 469.0 913.496887 46.0 914.412476 191.0 959.426086 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334124 PEPMASS=217.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01412 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:8121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334124 SCANS=12585 103.055901 209.0 119.050797 75.0 128.871704 78.0 131.050903 707.0 145.0289 165.0 147.039795 333.0 160.014008 391.0 160.023102 174.0 166.869995 89.0 174.033005 362.0 175.035294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334125 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of VANILLIC ACID (delta mass: 58.0266 Da; putative annotation: N/A; putative formula: H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:3381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334125 SCANS=12586 59.012901 250.0 65.002296 46.0 66.005699 20.0 71.012802 135.0 84.989601 17.0 89.023399 163.0 89.038803 27.0 91.054298 18.0 93.0336 255.0 94.037003 80.0 95.038002 42.0 95.040398 43.0 101.023499 62.0 113.023399 48.0 117.033302 29.0 119.033798 41.0 121.028503 742.0 122.032097 343.0 123.0326 312.0 123.0355 151.0 132.020996 26.0 134.036301 19.0 135.044403 36.0 136.047501 16.0 137.0233 17.0 137.048004 19.0 147.044601 49.0 148.047897 18.0 149.023697 969.0 149.050995 25.0 150.026794 596.0 151.028198 999.0 152.010803 19.0 163.039093 41.0 164.047302 578.0 165.042892 18.0 165.045197 18.0 165.050598 299.0 166.051498 718.0 167.022995 25.0 179.071198 30.0 194.017593 40.0 195.018402 208.0 208.975296 37.0 209.040207 29.0 210.041901 320.0 218.643295 18.0 225.007996 57.0 225.024597 27.0 225.065598 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334126 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 140.0836 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334126 SCANS=12587 56.301498 18.0 57.034302 26.0 57.3787 18.0 58.763 17.0 59.011002 21.0 59.013699 259.0 71.013802 135.0 72.992897 59.0 73.029198 22.0 74.279198 19.0 75.008598 126.0 79.957199 26.0 85.029404 408.0 85.827003 20.0 87.008598 82.0 89.0242 64.0 95.013901 129.0 99.008797 168.0 103.0037 148.0 109.029503 41.0 110.956497 19.0 113.024399 999.0 115.0037 56.0 117.019302 139.0 129.019394 76.0 135.045303 20.0 139.039993 48.0 139.076401 343.0 154.907104 19.0 157.014694 29.0 175.024704 169.0 182.767502 19.0 188.986694 29.0 191.072296 25.0 235.061401 370.0 235.085495 19.0 235.097702 83.0 253.105301 22.0 261.475494 22.0 315.018707 216.0 315.055603 219.0 315.109497 388.0 315.145996 37.0 315.182587 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334127 PEPMASS=470.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 272.1987 Da; putative annotation: N/A; putative formula: C15H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334127 SCANS=12588 79.053802 58.0 81.033203 55.0 82.028297 379.0 83.048599 20.0 84.007599 24.0 84.044098 31.0 85.027802 63.0 88.038696 25.0 92.049004 63.0 94.028198 131.0 94.341797 21.0 95.048798 24.0 97.0644 499.0 97.082001 23.0 107.035797 46.0 108.043999 872.0 110.023499 38.0 110.059502 44.0 111.043602 62.0 112.038902 253.0 114.054604 44.0 116.070297 138.0 123.0438 167.0 124.038803 71.0 126.054497 46.0 130.085999 259.0 136.039001 999.0 137.042603 22.0 139.038696 137.0 140.046204 50.0 140.070007 42.0 141.054703 76.0 152.751404 21.0 155.070099 674.0 158.057297 75.0 159.198807 21.0 173.080795 954.0 177.127502 33.0 185.1651 301.0 191.142197 32.0 198.039902 200.0 253.142899 45.0 270.929413 32.0 271.057404 21.0 271.129608 101.0 271.165802 558.0 272.954987 20.0 383.244293 70.0 427.233002 546.0 470.26651 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334128 PEPMASS=412.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 223.1056 Da; putative annotation: N/A; putative formula: C8H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334128 SCANS=12589 69.835403 10.0 76.018097 10.0 81.533897 10.0 85.028801 33.0 87.008102 62.0 109.028702 20.0 111.008797 13.0 125.023804 41.0 127.039597 69.0 129.018707 13.0 143.034805 12.0 153.019104 28.0 169.013901 24.0 171.029602 174.0 173.530304 71.0 173.549301 159.0 187.024704 28.0 189.040207 262.0 191.055801 999.0 192.059204 29.0 207.051895 15.0 221.066406 115.0 223.045898 40.0 341.101898 10.0 395.084015 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334129 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 48.0213 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:6549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334129 SCANS=12590 165.054703 26.0 195.065308 59.0 329.138611 999.0 329.174896 12.0 330.141907 105.0 331.174896 25.0 359.149109 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334130 PEPMASS=311.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000302 Glutamine (delta mass: 166.1361 Da; putative annotation: N/A; putative formula: C11H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060121:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334130 SCANS=12591 109.040901 28.0 127.051201 205.0 128.035294 33.0 131.450394 12.0 131.456299 10.0 131.465195 21.0 131.471497 12.0 131.485306 25.0 131.492096 47.0 131.501602 15.0 131.509598 29.0 131.516495 13.0 131.532104 15.0 131.540405 13.0 145.061707 999.0 146.065094 26.0 198.712006 14.0 200.796005 10.0 293.186493 167.0 294.189087 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334131 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 45.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334131 SCANS=12592 58.0061 24.0 59.013802 161.0 61.9883 86.0 71.013397 108.0 89.024002 416.0 96.961304 22.0 101.023903 78.0 107.037003 22.0 113.0243 159.0 119.034302 244.0 121.037697 19.0 124.007599 19.0 128.996994 28.0 130.050995 29.0 131.033707 67.0 131.082001 228.0 139.980301 24.0 143.034607 84.0 145.061295 32.0 146.044998 43.0 149.0439 127.0 150.046997 18.0 156.079498 36.0 161.046097 223.0 164.036606 81.0 168.026596 21.0 170.891907 22.0 173.019501 29.0 173.104599 395.0 173.123001 20.0 174.085999 53.0 174.102997 48.0 177.033905 19.0 179.055695 999.0 180.0578 83.0 180.068405 21.0 181.071198 772.0 182.073196 60.0 183.071701 20.0 189.044205 31.0 199.961502 21.0 211.000702 45.0 211.082993 56.0 212.075104 44.0 215.033096 517.0 216.036499 83.0 217.030106 317.0 218.035202 25.0 219.033798 29.0 219.047607 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334132 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 25.9005 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334132 SCANS=12593 57.0331 23.0 59.012501 215.0 59.202301 19.0 60.172699 22.0 60.8652 22.0 61.987 145.0 71.012398 229.0 72.991898 39.0 73.028 161.0 75.001801 256.0 75.007301 44.0 78.223396 25.0 85.028099 133.0 87.007401 31.0 89.023003 59.0 92.176003 71.0 94.9916 49.0 96.9589 53.0 101.023102 477.0 103.9188 69.0 113.023201 75.0 115.409897 26.0 118.991699 736.0 130.670502 29.0 131.033905 99.0 149.044296 123.0 160.966202 38.0 161.044693 151.0 162.981995 999.0 162.995895 29.0 163.059998 506.0 163.860306 24.0 163.985199 64.0 206.972107 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334133 PEPMASS=615.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.0614 Da; putative annotation: N/A; putative formula: C15H12N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334133 SCANS=12594 53.806801 84.0 54.555199 71.0 57.019501 80.0 57.771599 82.0 59.013302 458.0 63.358101 81.0 65.827103 79.0 67.470001 82.0 67.497002 77.0 71.013298 423.0 72.858002 80.0 75.972702 90.0 76.714302 82.0 77.649498 88.0 78.958702 185.0 85.029198 251.0 87.008698 207.0 89.024101 577.0 91.914597 148.0 96.959999 999.0 96.969498 271.0 101.024399 397.0 101.202904 85.0 101.353302 100.0 103.099297 93.0 110.068497 101.0 110.985298 167.0 113.024498 592.0 115.4674 95.0 119.034798 240.0 160.273193 93.0 179.056 251.0 204.915298 97.0 228.206802 103.0 293.087891 163.0 337.078796 142.0 348.670685 118.0 374.281403 134.0 407.705292 102.0 517.140076 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334134 PEPMASS=873.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 532.1647 Da; putative annotation: N/A; putative formula: C33H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334134 SCANS=12595 101.021004 102.0 101.021896 194.0 101.022903 278.0 101.023804 242.0 101.024803 146.0 143.033005 89.0 143.034607 92.0 161.037994 91.0 161.039993 331.0 161.041901 660.0 161.0439 999.0 161.045807 952.0 161.047699 602.0 161.049698 277.0 161.051605 77.0 179.050003 121.0 179.052307 239.0 179.054504 352.0 179.056793 313.0 179.059097 190.0 179.061401 78.0 221.062393 105.0 221.065598 149.0 221.068695 125.0 281.082397 77.0 281.086792 109.0 281.091309 92.0 341.097809 103.0 341.10379 176.0 341.109802 220.0 341.115692 163.0 341.121704 90.0 383.105103 147.0 383.112213 258.0 383.119293 342.0 383.126404 272.0 383.133606 159.0 425.121307 93.0 425.129608 117.0 425.137909 88.0 545.148071 174.0 545.160217 299.0 545.172302 383.0 545.184387 292.0 545.196411 167.0 587.176819 82.0 827.236816 124.0 827.259399 178.0 827.281982 158.0 827.304504 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334135 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 164.068 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_06:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334135 SCANS=12596 55.020199 15.0 57.033901 60.0 59.014198 999.0 61.988499 94.0 71.013802 367.0 73.027603 128.0 78.918098 151.0 80.916 422.0 80.924103 54.0 85.028999 110.0 89.024101 728.0 91.053497 19.0 101.025497 100.0 103.041298 223.0 116.035202 64.0 120.049599 44.0 122.061401 132.0 123.031799 111.0 125.031799 45.0 127.038101 34.0 129.054001 136.0 136.039398 58.0 138.053406 23.0 143.078506 143.0 150.054993 49.0 151.055206 98.0 163.041702 178.0 163.061798 382.0 166.051102 129.0 168.063995 26.0 178.058701 133.0 181.081894 107.0 245.046097 94.0 255.198395 64.0 327.105499 217.0 327.125885 108.0 327.213501 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334136 PEPMASS=471.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:6896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334136 SCANS=12597 52.500401 89.0 53.043301 92.0 53.622398 100.0 56.215599 89.0 59.013199 223.0 61.391102 115.0 62.869301 86.0 71.013298 181.0 89.0242 237.0 93.034302 104.0 101.024399 281.0 105.940002 112.0 107.298798 105.0 108.021797 238.0 109.029404 510.0 111.008797 179.0 111.045197 279.0 113.024597 112.0 125.024498 319.0 140.855896 112.0 152.011398 999.0 153.014404 104.0 153.019699 572.0 155.034897 96.0 157.340103 124.0 163.040207 223.0 165.019196 130.0 169.014008 537.0 177.019501 385.0 185.676498 105.0 191.035004 107.0 196.7659 115.0 205.014206 121.0 217.013397 120.0 233.009506 288.0 240.798096 123.0 249.040298 271.0 265.034912 124.0 293.030701 316.0 300.999207 295.0 309.463287 102.0 315.073486 363.0 316.548706 118.0 417.196289 116.0 437.825592 123.0 453.101105 130.0 471.079895 137.0 471.115112 641.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334137 PEPMASS=890.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 225.0494 Da; putative annotation: N/A; putative formula: C7H15NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334137 SCANS=12598 61.9879 853.0 62.516998 22.0 71.013496 226.0 85.029404 128.0 85.469002 24.0 89.024498 103.0 94.838501 24.0 95.014 77.0 105.602097 24.0 113.024597 882.0 128.1418 29.0 134.005005 28.0 143.035004 64.0 161.045502 608.0 179.056396 240.0 246.104202 26.0 268.788513 31.0 341.108887 365.0 496.069092 40.0 503.162201 257.0 665.217407 348.0 768.925415 29.0 827.267578 291.0 890.265625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334138 PEPMASS=499.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 173.8665 Da; putative annotation: N/A; putative formula: H-1O3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334138 SCANS=12599 92.928101 150.0 183.013794 697.0 184.0215 127.0 197.031601 219.0 211.042206 136.0 225.057999 94.0 325.187103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334139 PEPMASS=387.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 60.0311 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334139 SCANS=12600 95.013603 11.0 113.024399 137.0 129.019302 59.0 131.034805 14.0 131.471893 12.0 131.498901 24.0 131.517303 14.0 131.523804 13.0 131.529099 20.0 131.535599 15.0 131.550293 11.0 157.014008 143.0 175.024597 130.0 193.034897 101.0 211.097107 14.0 269.175415 32.0 284.105408 10.0 291.14679 43.0 299.128113 12.0 306.17041 356.0 307.174011 56.0 324.121307 19.0 325.107208 34.0 327.180786 217.0 343.118011 175.0 368.0802 17.0 369.096985 53.0 369.159485 10.0 369.191101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334140 PEPMASS=619.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Gallocatechin 3-gallate (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060100:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334140 SCANS=12601 193.014008 11.0 287.055603 10.0 305.06601 18.0 331.044312 77.0 331.066589 999.0 437.108795 22.0 449.108612 22.0 456.069397 15.0 457.076904 315.0 467.118896 111.0 481.097992 48.0 525.962219 20.0 525.996826 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334141 PEPMASS=369.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 149.0511 Da; putative annotation: N/A; putative formula: C5H11NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334141 SCANS=12602 56.129902 20.0 56.378601 21.0 57.5168 20.0 59.013699 238.0 71.013901 40.0 83.013901 27.0 87.008904 24.0 89.024597 110.0 89.555801 21.0 94.952301 19.0 100.040604 214.0 101.024399 237.0 119.035004 179.0 131.035202 33.0 139.404907 25.0 142.051102 35.0 146.433304 22.0 148.043793 999.0 149.0457 350.0 152.445297 21.0 187.405899 29.0 207.776794 20.0 211.098404 108.0 212.703506 21.0 216.2724 22.0 230.508194 23.0 276.814301 21.0 321.05069 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334142 PEPMASS=683.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 356.0378 Da; putative annotation: N/A; putative formula: C14H12O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:11332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334142 SCANS=12603 50.963001 167.0 59.0131 610.0 61.987701 284.0 65.6716 188.0 71.013397 336.0 71.782799 186.0 75.304802 197.0 78.314598 199.0 79.268097 190.0 79.578903 176.0 83.049797 674.0 84.297096 246.0 89.024002 437.0 96.425201 218.0 109.029503 285.0 111.9524 252.0 112.985703 479.0 116.854897 208.0 121.029404 512.0 129.486496 201.0 134.975601 194.0 147.060806 215.0 205.086807 999.0 324.744507 235.0 327.123901 858.0 375.052002 253.0 380.651886 276.0 386.14859 207.0 402.741608 225.0 405.061188 544.0 434.063812 336.0 490.002686 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334143 PEPMASS=313.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D8:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334143 SCANS=12604 55.018398 25.0 57.033901 47.0 59.013302 272.0 60.7631 18.0 65.681503 20.0 69.961601 20.0 71.013298 299.0 73.028999 158.0 83.013603 83.0 83.050102 32.0 84.786903 21.0 85.029297 174.0 87.008698 23.0 87.142799 20.0 89.0242 82.0 95.013702 22.0 97.029503 56.0 97.065498 31.0 99.008698 70.0 99.044998 31.0 101.024399 442.0 109.066101 34.0 111.081802 27.0 113.024399 167.0 115.040199 67.0 123.082397 28.0 127.040398 26.0 151.076508 941.0 161.0457 72.0 203.128403 28.0 225.150604 45.0 252.646698 24.0 266.7005 23.0 313.130005 999.0 313.16629 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334144 PEPMASS=329.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 132.0404 Da; putative annotation: N/A; putative formula: C9H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334144 SCANS=12605 46.755001 75.0 52.320999 86.0 53.548401 75.0 64.396797 86.0 65.277298 125.0 68.615303 82.0 72.8657 147.0 74.612 90.0 75.503502 118.0 87.009804 208.0 90.842003 72.0 101.302299 86.0 111.020699 104.0 119.275902 107.0 123.011902 132.0 124.017998 272.0 126.991302 122.0 128.337494 168.0 137.581406 122.0 138.028793 143.0 138.337601 143.0 139.901093 86.0 153.057007 358.0 164.751801 111.0 166.022598 258.0 166.989594 82.0 167.064697 161.0 168.949493 104.0 174.297501 125.0 182.0177 297.0 193.878601 86.0 197.043396 999.0 207.043304 150.0 209.046906 451.0 209.373398 86.0 209.5616 111.0 210.019394 115.0 210.071594 93.0 214.101501 154.0 223.058105 154.0 241.065094 229.0 253.079193 115.0 291.635803 104.0 320.928802 86.0 323.607086 86.0 328.170013 100.0 329.01709 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334145 PEPMASS=1061.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 720.4458 Da; putative annotation: N/A; putative formula: C41H60N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:4549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334145 SCANS=12606 83.012802 87.0 85.028297 253.0 89.023499 552.0 95.012901 134.0 101.023697 402.0 101.350197 79.0 113.023598 707.0 119.033798 99.0 128.629196 71.0 130.885406 70.0 131.033905 146.0 142.026596 173.0 142.229202 91.0 143.033905 318.0 161.045395 146.0 225.224792 159.0 225.248795 156.0 234.790802 75.0 303.161407 74.0 443.353394 766.0 457.086487 85.0 569.383179 369.0 587.396729 839.0 605.397278 154.0 719.433105 419.0 737.450012 465.0 749.453186 374.0 899.505005 999.0 1061.556152 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334146 PEPMASS=535.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 372.1777 Da; putative annotation: N/A; putative formula: C12H29N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334146 SCANS=12607 58.005501 30.0 59.013199 257.0 70.571297 10.0 71.013397 137.0 72.992599 23.0 73.028999 67.0 85.029198 33.0 87.0084 34.0 89.0242 162.0 101.024399 416.0 103.040298 184.0 116.164398 12.0 119.034897 73.0 125.024498 15.0 127.0401 19.0 131.035095 55.0 141.018097 12.0 143.034897 77.0 145.050705 47.0 152.214294 13.0 161.023605 15.0 163.061295 999.0 205.071701 105.0 265.092712 143.0 307.104797 43.0 325.114105 260.0 475.226501 105.0 535.146729 66.0 535.239929 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334147 PEPMASS=492.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 313.1925 Da; putative annotation: N/A; putative formula: C15H28N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:6637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334147 SCANS=12608 130.086395 58.0 141.067001 45.0 143.119507 258.0 179.122101 85.0 181.094803 51.0 200.144608 126.0 209.131805 73.0 225.125305 114.0 226.162003 57.0 236.098297 58.0 241.183899 79.0 255.120697 182.0 256.20459 284.0 268.196411 62.0 282.184204 64.0 285.195587 86.0 288.029999 65.0 300.189697 384.0 300.200409 207.0 302.016907 66.0 312.195801 45.0 323.17099 46.0 330.204102 300.0 332.1073 46.0 354.198395 72.0 366.116089 97.0 372.1604 220.0 372.197601 61.0 372.214508 999.0 384.214905 187.0 385.223999 75.0 402.203888 127.0 402.2211 864.0 410.107605 116.0 410.284302 77.0 429.179504 79.0 432.236115 53.0 446.079315 80.0 448.187805 201.0 454.237915 135.0 454.270111 662.0 456.261505 108.0 456.290192 81.0 474.252411 166.0 492.121185 56.0 492.144714 113.0 492.169403 183.0 492.202515 253.0 492.246796 912.0 492.269012 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334148 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 164.0108 Da; putative annotation: N/A; putative formula: C8H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:562758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334148 SCANS=12609 68.998299 42.0 124.016197 98.0 125.023598 387.0 126.027298 55.0 132.022507 26.0 135.009399 38.0 137.024902 85.0 139.041199 27.0 148.016693 37.0 149.024307 26.0 160.029007 32.0 163.003799 209.0 164.004898 67.0 164.042099 33.0 165.019699 38.0 177.019302 575.0 178.021606 83.0 179.031403 19.0 188.081497 40.0 198.067093 48.0 203.034805 113.0 212.040497 43.0 215.034805 31.0 215.072693 27.0 217.050995 24.0 225.055496 56.0 226.067703 25.0 228.042297 88.0 230.022003 28.0 242.061005 19.0 243.066498 97.0 244.037201 31.0 245.041306 27.0 253.048401 26.0 256.035309 78.0 257.0401 26.0 258.015411 23.0 269.0448 127.0 270.053314 138.0 271.061188 999.0 272.031708 35.0 272.065613 97.0 273.035187 40.0 273.068787 28.0 283.026001 44.0 286.0401 19.0 287.055115 66.0 297.040985 19.0 300.024597 37.0 315.049988 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334149 PEPMASS=377.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 226.0256 Da; putative annotation: N/A; putative formula: C7H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334149 SCANS=12610 50.3484 19.0 51.198101 18.0 59.013699 420.0 71.013901 447.0 71.734596 25.0 72.993103 32.0 73.0298 163.0 79.957397 116.0 80.916801 39.0 80.965103 117.0 83.014 20.0 85.029602 255.0 87.008698 105.0 89.024498 315.0 94.924896 30.0 95.014099 185.0 96.959999 40.0 97.029701 44.0 101.024597 247.0 102.761299 19.0 110.0252 19.0 113.024597 999.0 119.035004 94.0 123.290199 20.0 124.008003 21.0 125.024002 23.0 128.0354 22.0 130.089005 20.0 131.035095 36.0 131.083298 20.0 132.030304 24.0 133.050903 344.0 133.079697 20.0 136.481003 17.0 143.035294 134.0 145.709305 17.0 161.045807 776.0 163.619904 22.0 179.056793 340.0 200.021393 20.0 208.169006 21.0 221.065796 29.0 227.543304 21.0 240.788406 20.0 263.077606 27.0 331.080414 35.0 341.109802 94.0 377.088196 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334150 PEPMASS=488.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 311.0116 Da; putative annotation: N/A; putative formula: C13H5N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334150 SCANS=12611 71.014397 95.0 72.993599 13.0 75.009399 101.0 83.014503 16.0 85.030296 246.0 87.009598 64.0 89.0252 42.0 95.014702 66.0 97.030197 13.0 99.009697 73.0 101.025398 54.0 103.004799 36.0 111.009697 14.0 113.025497 586.0 114.028503 10.0 115.004601 12.0 129.020599 163.0 131.036407 33.0 133.015594 26.0 141.020706 18.0 159.031403 27.0 173.477493 13.0 175.026596 183.0 177.042297 877.0 193.037506 130.0 194.063095 35.0 195.053101 999.0 212.037796 11.0 230.040298 66.0 256.020294 27.0 266.017609 403.0 268.014404 121.0 291.997314 206.0 293.994293 11.0 310.007812 104.0 312.005188 44.0 312.165009 10.0 488.0578 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334151 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 150.0324 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334151 SCANS=12612 51.9039 21.0 57.0336 93.0 57.7062 23.0 59.013 283.0 59.7397 21.0 61.987598 188.0 70.564903 19.0 71.0131 304.0 72.992302 115.0 75.008003 105.0 75.039597 20.0 79.956703 36.0 83.190697 19.0 84.021004 19.0 85.028999 276.0 87.008499 42.0 89.023697 23.0 92.080902 36.0 92.0858 34.0 95.013397 46.0 96.959801 46.0 99.0084 91.0 110.325203 22.0 113.024597 368.0 114.951599 43.0 115.039803 26.0 159.119797 22.0 163.076599 108.0 165.092102 999.0 166.679993 20.0 175.024704 40.0 177.092102 507.0 178.0961 55.0 186.587296 21.0 211.040894 32.0 272.130005 36.0 353.233887 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334152 PEPMASS=991.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine-3-monophosphate (delta mass: 645.1695 Da; putative annotation: N/A; putative formula: C30H31NO15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334152 SCANS=12613 70.651604 22.0 78.959 754.0 91.398499 23.0 91.865501 44.0 91.8703 26.0 96.740196 25.0 96.969498 248.0 105.308197 24.0 134.046799 87.0 150.979797 36.0 346.055603 999.0 347.059387 58.0 502.758301 27.0 561.115417 173.0 969.525879 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334153 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334153 SCANS=12614 57.033199 291.0 59.012402 695.0 63.360001 92.0 66.533203 103.0 71.012398 379.0 71.048798 155.0 72.991699 148.0 75.007301 276.0 85.028099 999.0 87.007202 191.0 95.012299 292.0 99.007202 331.0 113.022903 709.0 117.017799 149.0 120.433998 108.0 185.117493 922.0 194.464996 118.0 316.731812 114.0 324.419586 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334154 PEPMASS=259.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 77.0156 Da; putative annotation: N/A; putative formula: H4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334154 SCANS=12615 141.034698 34.0 142.041107 17.0 147.080002 13.0 156.062897 14.0 157.063995 22.0 167.049393 65.0 169.1073 18.0 171.079697 18.0 181.065796 143.0 182.072601 999.0 183.076797 186.0 195.0811 19.0 196.088593 59.0 197.096695 476.0 198.098801 45.0 198.109695 15.0 199.071594 12.0 200.085297 12.0 215.106995 321.0 216.110901 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334155 PEPMASS=471.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 129.9632 Da; putative annotation: N/A; putative formula: C4H3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fa_neg:scan:11234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334155 SCANS=12616 50.261501 32.0 50.284801 34.0 53.040699 41.0 53.368301 38.0 54.069698 43.0 63.001999 37.0 68.448799 40.0 71.012604 59.0 88.971901 42.0 89.023499 168.0 92.217796 159.0 101.0233 114.0 115.350998 47.0 119.033798 132.0 120.172699 46.0 128.948807 57.0 128.958496 999.0 132.939407 43.0 142.935699 51.0 143.034103 74.0 171.992294 46.0 179.054398 198.0 214.779099 49.0 249.757401 65.0 284.357788 55.0 291.202698 48.0 341.105591 801.0 365.586792 52.0 410.016205 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334156 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 168.0191 Da; putative annotation: N/A; putative formula: C4H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334156 SCANS=12617 59.012299 262.0 61.986801 178.0 70.659698 164.0 71.012299 607.0 74.835701 137.0 85.027901 293.0 87.007103 218.0 88.918297 137.0 89.023003 999.0 96.958603 226.0 97.602798 136.0 99.007103 269.0 101.023201 737.0 102.1791 152.0 113.022797 803.0 119.033401 270.0 131.033493 267.0 143.033798 199.0 149.044403 617.0 161.044907 406.0 179.055099 287.0 188.980606 229.0 191.055206 340.0 293.090088 201.0 347.076996 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334157 PEPMASS=306.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 145.0741 Da; putative annotation: N/A; putative formula: C6H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334157 SCANS=12618 59.012402 999.0 60.0158 10.0 61.9869 35.0 71.012398 66.0 73.028 11.0 85.028198 12.0 89.022903 37.0 101.023003 63.0 113.023102 47.0 119.033501 12.0 143.033997 21.0 150.041199 23.0 159.028702 21.0 161.044601 476.0 162.048004 10.0 179.055405 10.0 188.055801 92.0 246.098404 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334158 PEPMASS=611.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 282.2562 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:8276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334158 SCANS=12619 51.959599 116.0 53.440899 84.0 54.3125 89.0 55.693199 101.0 57.431198 85.0 60.1008 75.0 63.739101 98.0 66.360497 89.0 69.743301 101.0 72.332497 87.0 84.005402 95.0 98.523102 110.0 100.033798 96.0 113.059502 180.0 135.080002 321.0 136.557999 88.0 153.090103 117.0 163.038605 101.0 178.5392 85.0 179.050003 111.0 188.044098 90.0 215.872498 85.0 251.9758 103.0 281.248413 520.0 311.130402 135.0 329.139313 999.0 570.293396 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334159 PEPMASS=1238.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 537.5112 Da; putative annotation: N/A; putative formula: C34H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m13:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334159 SCANS=12620 140.010895 37.0 163.0159 12.0 196.037704 32.0 239.238297 25.0 253.2173 39.0 255.232803 100.0 256.235901 12.0 279.233093 35.0 280.235413 11.0 281.248505 999.0 282.251892 137.0 283.260406 11.0 418.274689 23.0 436.282501 43.0 437.285797 11.0 698.511414 31.0 699.51532 19.0 700.529419 730.0 701.532715 253.0 702.536072 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334160 PEPMASS=331.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 185.0093 Da; putative annotation: N/A; putative formula: C3H8NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334160 SCANS=12621 72.045197 17.0 74.024498 119.0 84.045197 92.0 98.024498 80.0 104.035103 65.0 116.035004 390.0 146.045593 999.0 146.051498 19.0 146.055603 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334161 PEPMASS=635.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334161 SCANS=12622 57.0327 133.0 59.012199 339.0 71.012299 258.0 72.9916 537.0 73.027802 141.0 78.957603 143.0 80.625298 107.0 85.027901 280.0 87.007103 161.0 87.043999 132.0 89.023003 110.0 101.023201 175.0 113.022697 190.0 125.058701 166.0 134.157196 111.0 149.548798 100.0 177.194702 137.0 252.288803 132.0 299.165985 999.0 315.6716 125.0 344.439301 116.0 353.167694 109.0 461.220001 373.0 575.249023 349.0 593.265686 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334162 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 104.0472 Da; putative annotation: THREITOL; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H2:scan:82 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334162 SCANS=12623 57.033798 117.0 59.0131 873.0 71.013199 131.0 72.992401 69.0 73.028801 61.0 75.008003 78.0 78.958397 76.0 80.9646 63.0 83.049599 115.0 85.028999 108.0 85.065598 65.0 87.0084 74.0 89.023903 140.0 95.049896 59.0 96.959801 76.0 97.029198 74.0 99.008499 134.0 99.0448 80.0 101.0242 64.0 103.014801 84.0 103.039803 434.0 107.050003 55.0 111.045197 63.0 112.985497 84.0 113.0243 85.0 115.040001 63.0 123.045097 73.0 125.0606 100.0 127.040199 57.0 129.055801 58.0 131.0345 71.0 131.071198 999.0 137.060898 51.0 139.040298 54.0 139.076401 64.0 151.040604 64.0 151.076706 56.0 153.055405 99.0 165.056 56.0 177.055298 74.0 195.065796 90.0 221.080307 70.0 221.119293 61.0 223.027695 102.0 239.092896 59.0 239.129501 60.0 283.048187 108.0 283.084686 227.0 283.119904 207.0 283.155792 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334163 PEPMASS=322.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_4:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334163 SCANS=12624 56.126202 121.0 59.012501 783.0 59.219898 84.0 59.519402 96.0 71.012398 104.0 73.027901 599.0 74.318398 143.0 100.039101 999.0 100.252098 97.0 101.023201 244.0 113.891296 92.0 119.033997 174.0 123.841202 110.0 173.837708 110.0 200.785095 109.0 203.608398 124.0 292.253296 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334164 PEPMASS=475.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 296.0905 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334164 SCANS=12625 54.5182 48.0 55.018501 69.0 56.263 41.0 59.013699 627.0 70.969398 54.0 71.013901 999.0 72.993103 54.0 73.029602 82.0 79.957497 51.0 80.965202 105.0 82.935799 45.0 83.014099 74.0 85.029404 484.0 87.008904 116.0 89.024597 348.0 95.014 68.0 96.960098 110.0 97.029404 87.0 99.009201 114.0 101.024399 693.0 107.050201 275.0 108.827797 47.0 109.016998 84.0 113.024597 315.0 113.035599 61.0 119.035103 78.0 125.024597 190.0 128.035904 57.0 130.087494 106.0 143.035202 198.0 151.040298 106.0 161.045898 317.0 176.393707 46.0 179.057297 67.0 210.078598 75.0 221.067596 206.0 227.139206 57.0 245.0672 241.0 263.077698 237.0 323.099304 197.0 443.516205 51.0 475.151489 343.0 475.210907 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334165 PEPMASS=439.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 246.0449 Da; putative annotation: N/A; putative formula: C13H11O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334165 SCANS=12626 57.034302 15.0 59.013599 88.0 71.013702 114.0 72.992996 168.0 73.029404 20.0 75.008499 14.0 78.958702 17.0 85.029404 268.0 87.008499 16.0 89.0243 97.0 95.013702 84.0 99.008797 21.0 101.0243 41.0 103.003601 73.0 113.024399 999.0 115.003601 52.0 129.019196 30.0 131.035004 56.0 133.014206 111.0 140.011795 29.0 153.070908 24.0 157.014404 31.0 169.065903 14.0 175.024597 159.0 183.081497 16.0 191.998596 25.0 193.035202 212.0 204.034195 70.0 219.057999 235.0 236.024399 72.0 263.049286 13.0 371.191589 11.0 378.212189 18.0 439.265686 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334166 PEPMASS=833.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 672.3732 Da; putative annotation: N/A; putative formula: C45H53O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334166 SCANS=12627 59.012402 44.0 66.909401 19.0 67.925598 67.0 67.929497 53.0 71.012497 191.0 73.028 68.0 77.110603 20.0 85.028099 63.0 89.023003 56.0 96.989098 23.0 99.0075 46.0 101.023201 270.0 101.042198 22.0 113.023201 131.0 113.426498 21.0 140.706802 23.0 158.794693 23.0 159.029602 47.0 161.044296 246.0 179.055893 24.0 182.708298 20.0 205.021896 24.0 293.123688 38.0 325.843811 22.0 377.233704 21.0 392.240997 22.0 461.290894 28.0 479.300812 324.0 548.792725 25.0 591.335083 26.0 625.36377 50.0 641.357178 98.0 787.26532 47.0 787.413513 999.0 833.17688 23.0 833.422424 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334167 PEPMASS=768.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 607.4092 Da; putative annotation: N/A; putative formula: C35H61NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334167 SCANS=12628 54.761799 20.0 55.377701 15.0 58.004601 25.0 59.009899 18.0 59.012501 172.0 65.646599 16.0 70.523201 16.0 71.012497 332.0 72.9916 19.0 73.028099 120.0 77.905899 15.0 83.012604 29.0 85.028099 116.0 89.023201 81.0 90.475601 16.0 95.012398 17.0 99.007401 59.0 99.043701 18.0 101.023102 406.0 103.038902 61.0 113.0233 185.0 113.034897 19.0 119.034103 22.0 129.018494 16.0 140.7388 14.0 143.033905 24.0 159.028793 68.0 160.044296 19.0 161.044495 346.0 163.059998 39.0 177.180603 15.0 402.555298 18.0 576.391907 154.0 648.401428 18.0 722.448425 999.0 768.453979 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334168 PEPMASS=900.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 739.4519 Da; putative annotation: N/A; putative formula: C40H61N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334168 SCANS=12629 68.095299 54.0 69.665901 12.0 70.967796 12.0 71.012497 191.0 72.991699 15.0 73.028198 70.0 80.002502 14.0 83.012604 21.0 85.028198 80.0 89.023102 88.0 99.007004 28.0 100.798897 12.0 101.023102 239.0 103.038696 48.0 113.023201 95.0 119.033401 25.0 127.038803 44.0 131.0336 33.0 143.033707 28.0 145.049301 26.0 159.028702 45.0 161.044495 245.0 163.059494 40.0 190.745193 11.0 191.054993 35.0 193.662994 12.0 252.539093 13.0 405.431213 14.0 534.571106 14.0 539.937317 14.0 576.390381 401.0 596.967224 14.0 722.447876 328.0 854.490112 999.0 855.49707 19.0 876.939087 15.0 900.500977 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334169 PEPMASS=246.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 100.9517 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334169 SCANS=12630 53.128399 54.0 61.432098 53.0 61.634998 64.0 66.538002 57.0 67.052902 50.0 72.045097 49.0 74.024399 435.0 80.9711 55.0 84.044899 170.0 85.068298 51.0 98.024101 154.0 104.034798 84.0 104.311501 53.0 116.035004 578.0 117.927902 152.0 129.330795 53.0 138.563202 50.0 146.045593 999.0 165.242401 57.0 173.455093 152.0 173.4646 215.0 195.509201 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334170 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 278.1363 Da; putative annotation: N/A; putative formula: C12H22O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:8186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334170 SCANS=12631 50.3326 19.0 50.359501 17.0 51.8606 16.0 54.811298 16.0 56.052898 17.0 57.033901 25.0 57.233398 16.0 58.3391 16.0 59.0131 198.0 61.597198 17.0 62.842899 16.0 71.013298 246.0 71.096603 19.0 72.995903 19.0 73.0289 110.0 83.013298 69.0 85.028999 91.0 87.008499 22.0 88.0569 22.0 89.024101 199.0 95.506203 20.0 97.171303 22.0 99.008598 50.0 101.0242 517.0 107.969398 22.0 113.0243 188.0 119.034897 29.0 125.0242 59.0 131.034897 86.0 143.035095 33.0 149.045502 48.0 159.029907 49.0 161.045303 234.0 169.014404 29.0 174.956299 37.0 190.747498 21.0 249.134094 999.0 261.134186 43.0 291.345215 19.0 300.998901 220.0 308.929504 24.0 310.021088 23.0 320.795898 24.0 395.191986 583.0 399.754608 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334171 PEPMASS=449.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 288.1937 Da; putative annotation: N/A; putative formula: C15H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334171 SCANS=12632 50.7374 58.0 57.033901 84.0 59.013199 306.0 69.4114 59.0 71.013199 697.0 73.0289 203.0 74.935501 60.0 85.029297 300.0 85.868301 73.0 87.008499 137.0 89.024101 159.0 90.836403 72.0 91.039703 149.0 101.0242 613.0 113.0243 493.0 116.396698 68.0 119.534302 66.0 124.752502 67.0 125.024399 102.0 143.034897 73.0 153.876907 67.0 159.029907 143.0 161.045395 999.0 161.050995 89.0 164.249298 79.0 165.128296 815.0 169.014404 121.0 184.991592 70.0 187.0979 270.0 265.143585 95.0 277.129211 512.0 287.223999 112.0 303.146393 111.0 328.22171 117.0 351.845215 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334172 PEPMASS=442.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 281.1558 Da; putative annotation: N/A; putative formula: C14H23N3OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:8187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334172 SCANS=12633 55.405899 29.0 55.688999 28.0 59.013199 171.0 71.013298 257.0 73.0289 124.0 74.035301 34.0 83.013298 84.0 85.029099 162.0 85.532402 35.0 86.719803 35.0 87.008499 49.0 87.502502 34.0 89.024101 116.0 99.008698 71.0 101.0242 603.0 102.027603 44.0 106.550201 35.0 113.0243 206.0 125.0242 41.0 125.898804 37.0 135.045303 93.0 143.035095 44.0 150.293503 41.0 159.029694 67.0 161.045395 397.0 169.014008 38.0 173.750702 40.0 207.0672 39.0 229.048401 245.0 230.296097 38.0 249.134201 999.0 249.146301 72.0 250.137497 217.0 251.139694 46.0 272.669495 33.0 288.700592 36.0 299.991486 144.0 300.998108 176.0 302.001709 134.0 395.191803 543.0 396.195496 192.0 397.198486 62.0 399.035706 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334173 PEPMASS=857.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PG(18:0_18:1) - [2.3-dihydroxypropoxy][2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 81.9953 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_33.47:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334173 SCANS=12634 152.996902 29.0 279.227997 21.0 281.247101 297.0 283.264496 133.0 327.224701 17.0 419.253815 15.0 419.295685 13.0 493.300415 10.0 727.500916 20.0 772.512024 17.0 773.080078 12.0 775.54187 999.0 783.573486 37.0 797.540222 28.0 797.567383 31.0 811.497986 21.0 811.544373 31.0 857.466614 40.0 857.508179 74.0 857.53772 43.0 857.583984 37.0 857.606018 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334174 PEPMASS=901.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.0039 Da; putative annotation: N/A; putative formula: C7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_90.POOL.5:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334174 SCANS=12635 152.994095 12.0 223.001999 11.0 241.009903 35.0 253.219193 40.0 281.249298 51.0 299.257294 27.0 417.241608 34.0 579.296387 27.0 827.558289 21.0 833.513977 999.0 901.542297 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334175 PEPMASS=428.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 249.1367 Da; putative annotation: N/A; putative formula: C14H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A12:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334175 SCANS=12636 54.622002 119.0 59.013199 543.0 60.823299 119.0 63.135899 119.0 71.013298 534.0 73.029099 140.0 75.859001 149.0 80.1269 121.0 85.094299 118.0 89.0242 805.0 93.194199 135.0 101.024597 456.0 113.024597 530.0 119.035103 340.0 125.097099 366.0 126.100899 176.0 128.6465 137.0 143.034805 262.0 151.077393 248.0 152.084396 359.0 153.0923 999.0 153.2146 146.0 161.046204 452.0 169.087204 889.0 169.248901 128.0 170.091003 519.0 179.056702 617.0 205.123596 481.0 223.133804 302.0 385.187012 724.0 414.911194 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334176 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 433.9439 Da; putative annotation: N/A; putative formula: C14H10O10S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334176 SCANS=12637 59.013199 141.0 71.013603 332.0 73.027702 103.0 83.013199 107.0 85.028702 324.0 85.0653 104.0 87.009102 133.0 89.0242 609.0 93.033401 93.0 97.029099 86.0 99.0084 129.0 101.0242 688.0 103.004402 124.0 109.029198 142.0 110.0252 67.0 113.0243 282.0 113.0597 103.0 115.0392 237.0 117.034103 193.0 119.035698 139.0 119.049301 887.0 121.029297 251.0 123.043503 188.0 125.023697 364.0 129.016907 115.0 131.070999 83.0 135.047195 135.0 137.023697 192.0 139.039795 186.0 145.029099 570.0 149.024002 76.0 151.038406 137.0 153.018402 100.0 159.029099 74.0 161.022003 213.0 161.050797 101.0 163.0392 663.0 165.019501 149.0 167.034302 273.0 173.046707 197.0 175.060898 999.0 177.022598 85.0 179.034393 190.0 191.021896 83.0 191.055603 991.0 235.119705 146.0 289.073395 184.0 319.086609 74.0 339.0495 146.0 513.105591 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334177 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 114.032 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334177 SCANS=12638 52.807598 12.0 57.033401 14.0 59.012798 999.0 69.033501 35.0 71.012802 123.0 72.992104 28.0 73.028503 17.0 75.003197 15.0 75.007797 185.0 85.028397 170.0 87.007896 120.0 89.023399 217.0 94.028999 16.0 95.013 60.0 97.028603 80.0 99.007698 89.0 99.924797 13.0 101.0233 57.0 103.0028 36.0 111.007797 31.0 113.023499 446.0 115.002602 22.0 117.018402 60.0 119.033997 25.0 128.034103 34.0 129.018707 67.0 131.033997 45.0 133.029495 11.0 141.018402 41.0 147.029602 13.0 149.044601 25.0 157.013504 14.0 161.045303 15.0 166.929993 12.0 175.024094 42.0 180.065994 26.0 185.056595 12.0 205.071396 31.0 231.050705 34.0 232.1483 11.0 238.9534 16.0 249.061493 300.0 267.072388 54.0 291.071411 63.0 309.082489 607.0 309.116486 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334178 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 344.1836 Da; putative annotation: N/A; putative formula: C17H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:10800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334178 SCANS=12639 52.029598 52.0 52.651402 51.0 59.013302 552.0 62.387699 54.0 71.013397 831.0 72.016701 87.0 73.029099 325.0 83.013603 70.0 85.029099 367.0 87.0084 63.0 89.024101 620.0 91.913902 170.0 95.013603 116.0 97.029198 60.0 98.037201 56.0 99.008698 149.0 101.0243 923.0 105.619797 61.0 113.024498 589.0 114.027702 64.0 125.024498 183.0 127.930099 54.0 131.034897 562.0 142.418503 65.0 143.035004 83.0 149.045303 86.0 159.029495 140.0 160.062805 62.0 161.045502 791.0 162.048798 141.0 167.107895 132.0 168.688599 62.0 169.014496 139.0 178.998505 100.0 183.163498 59.0 191.055893 145.0 206.586395 73.0 232.344299 66.0 302.778992 59.0 305.343201 63.0 327.181213 999.0 328.184814 204.0 329.029907 404.0 349.683502 75.0 414.669495 66.0 459.223114 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334179 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 148.0521 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097050_n:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334179 SCANS=12640 56.619801 134.0 59.012199 649.0 70.220497 153.0 71.012199 368.0 71.023399 218.0 72.991501 142.0 89.022797 549.0 97.265602 155.0 102.9468 208.0 113.023399 229.0 121.429604 164.0 131.070099 352.0 147.044495 999.0 149.780899 174.0 150.8461 150.0 170.054993 159.0 173.0811 502.0 180.066101 194.0 191.082306 255.0 202.607193 152.0 237.697098 170.0 327.137512 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334180 PEPMASS=957.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:3778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334180 SCANS=12641 71.014 801.0 72.993301 59.0 73.029701 94.0 75.009003 206.0 83.014198 93.0 85.029999 999.0 86.001297 21.0 87.0093 205.0 87.014397 17.0 89.025101 428.0 89.030403 22.0 95.014603 272.0 97.030403 21.0 99.009697 346.0 99.016197 13.0 101.025299 576.0 112.017799 14.0 113.025703 523.0 115.004997 11.0 119.035599 126.0 124.272598 11.0 125.025299 18.0 131.035202 196.0 139.003693 75.0 143.034195 70.0 157.013306 12.0 159.0289 44.0 161.044495 287.0 179.054306 52.0 207.465393 10.0 221.066101 275.0 482.581604 11.0 586.279114 14.0 688.562805 11.0 957.508118 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334181 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 122.0368 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E10:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334181 SCANS=12642 58.694099 81.0 59.0131 179.0 71.013199 130.0 71.367104 77.0 72.657204 76.0 83.013397 114.0 85.007401 99.0 90.111298 94.0 109.029404 241.0 113.024498 128.0 121.029503 219.0 125.0242 184.0 125.097298 103.0 137.023697 126.0 149.024796 150.0 153.018906 536.0 153.055801 169.0 169.087006 220.0 174.651794 106.0 175.0401 114.0 187.039505 94.0 191.0354 143.0 195.029999 112.0 196.037506 125.0 197.045303 999.0 203.070694 123.0 207.768402 91.0 211.062805 121.0 239.055695 797.0 310.144196 92.0 315.088409 112.0 359.075287 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334182 PEPMASS=237.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_D9_n:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334182 SCANS=12643 50.657001 18.0 51.592098 20.0 51.715599 18.0 56.505402 17.0 59.6996 22.0 72.750603 19.0 75.296097 18.0 79.523697 18.0 82.995499 19.0 85.876198 20.0 87.509003 20.0 108.021797 19.0 123.043999 174.0 130.991394 24.0 136.937302 19.0 140.658798 21.0 144.138794 21.0 147.779205 24.0 151.039001 999.0 163.304901 22.0 169.049805 138.0 191.019394 74.0 196.082306 20.0 205.126999 23.0 215.749496 22.0 219.014694 38.0 236.996094 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334183 PEPMASS=125.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 58.0045 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_45_st2a_FR_3h_5ul_ddms2:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334183 SCANS=12644 51.069199 90.0 51.532299 90.0 52.124901 101.0 52.4786 107.0 56.351898 83.0 58.484699 98.0 58.937401 96.0 60.2444 92.0 63.567402 101.0 65.997398 807.0 67.028999 999.0 68.013 373.0 68.468399 97.0 68.995903 93.0 69.098297 101.0 69.270203 89.0 69.974403 96.0 70.894897 79.0 76.347198 103.0 81.044502 199.0 81.766197 93.0 82.028801 155.0 82.039902 351.0 83.023804 189.0 97.028397 148.0 97.039497 282.0 98.023598 333.0 100.437698 104.0 101.023102 200.0 113.357498 124.0 113.414299 120.0 114.580704 104.0 119.770798 101.0 123.004997 117.0 124.997902 199.0 125.0233 597.0 125.0345 884.0 125.059502 279.0 125.071098 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334184 PEPMASS=631.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 128.0111 Da; putative annotation: N/A; putative formula: C5H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334184 SCANS=12645 56.377499 11.0 59.012199 25.0 59.013699 309.0 59.683399 22.0 67.769402 11.0 71.013901 79.0 84.621498 13.0 87.008904 51.0 89.021599 18.0 89.024597 215.0 91.878403 14.0 97.359001 15.0 101.024597 129.0 112.985802 212.0 113.024597 85.0 116.928596 16.0 119.035103 44.0 127.001503 999.0 143.035095 45.0 149.045303 21.0 153.017105 40.0 154.974304 30.0 157.558594 17.0 161.0457 65.0 165.017197 25.0 179.056396 319.0 219.369202 38.0 221.066895 145.0 222.961502 74.0 227.1147 14.0 243.048996 124.0 248.960693 16.0 273.058685 24.0 290.948792 47.0 341.110596 14.0 420.999695 19.0 503.161804 270.0 525.143677 92.0 571.149719 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334185 PEPMASS=1007.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 504.1931 Da; putative annotation: N/A; putative formula: C25H32N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8403:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334185 SCANS=12646 89.023003 20.0 101.024803 29.0 103.055 14.0 107.050301 15.0 113.023399 46.0 119.034302 19.0 121.064598 60.0 131.049103 476.0 132.053497 16.0 134.036606 15.0 147.044403 999.0 148.0466 22.0 149.060104 736.0 150.063293 39.0 161.047394 30.0 175.038803 544.0 176.043396 17.0 179.055099 41.0 193.0495 320.0 194.053802 17.0 235.113007 39.0 253.086594 52.0 279.102692 49.0 297.11319 103.0 298.116913 11.0 341.103302 152.0 342.108307 19.0 355.10379 163.0 356.110107 14.0 503.15741 383.0 504.162994 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334186 PEPMASS=995.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vincosamide (delta mass: 498.2227 Da; putative annotation: N/A; putative formula: C24H30N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8494:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334186 SCANS=12647 113.026001 17.0 122.024597 41.0 169.076904 194.0 174.055801 33.0 179.057999 24.0 183.090195 13.0 221.107895 14.0 235.088196 22.0 237.103897 15.0 265.098999 999.0 266.102112 60.0 275.116913 13.0 317.130798 462.0 318.133392 31.0 335.1409 51.0 497.194 358.0 498.199402 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334187 PEPMASS=211.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097009_n:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334187 SCANS=12648 59.012299 336.0 69.032997 100.0 70.801498 59.0 71.399597 73.0 77.615799 67.0 85.122704 64.0 95.012199 83.0 96.9589 476.0 98.954697 82.0 99.007301 86.0 109.028702 114.0 111.0075 204.0 121.028297 205.0 121.180801 90.0 123.007797 107.0 123.0439 328.0 123.080299 115.0 124.015297 384.0 137.023499 101.0 138.329803 74.0 138.989502 74.0 139.002396 93.0 139.038895 367.0 143.034393 178.0 148.489105 83.0 149.022797 128.0 149.059692 139.0 152.010605 269.0 163.0392 87.0 167.034103 714.0 167.070496 92.0 168.029297 121.0 183.029694 74.0 202.524307 81.0 211.025299 999.0 211.062103 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334188 PEPMASS=683.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 180.0655 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334188 SCANS=12649 55.018501 51.0 57.0341 70.0 57.486301 44.0 59.013599 364.0 69.0345 60.0 71.013702 875.0 73.029404 189.0 83.013496 127.0 85.029404 358.0 87.0084 51.0 89.0242 322.0 95.013802 242.0 97.029503 186.0 101.024101 469.0 113.0242 999.0 119.034897 119.0 128.832504 45.0 143.034393 135.0 148.973801 56.0 161.045303 841.0 179.055801 304.0 180.259399 47.0 214.186798 300.0 221.065903 80.0 237.535706 53.0 248.491104 46.0 256.102905 57.0 304.878906 102.0 434.804291 63.0 675.289917 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334189 PEPMASS=266.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 177.0638 Da; putative annotation: N/A; putative formula: C6H11NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:3479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334189 SCANS=12650 58.028999 99.0 58.0294 126.0 58.0298 116.0 59.012199 116.0 59.0126 364.0 59.013 629.0 59.0135 787.0 59.013901 577.0 59.014301 314.0 59.014801 88.0 71.012199 125.0 71.012802 303.0 71.013397 495.0 71.013901 501.0 71.014503 321.0 71.015099 153.0 72.991898 176.0 72.9925 311.0 72.993103 396.0 72.993698 294.0 72.994202 160.0 82.029099 92.0 82.0298 104.0 83.013702 101.0 83.014503 86.0 89.0233 180.0 89.024101 308.0 89.024902 321.0 89.025703 204.0 100.038002 294.0 100.039001 635.0 100.039902 999.0 100.040901 985.0 100.041801 624.0 100.042801 287.0 101.0224 296.0 101.0233 517.0 101.0243 657.0 101.025299 496.0 101.026199 284.0 101.027199 93.0 119.031601 130.0 119.032799 349.0 119.033997 591.0 119.035301 686.0 119.036499 474.0 119.037697 244.0 239.086304 88.0 245.3965 84.0 245.400101 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334190 PEPMASS=601.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 342.2413 Da; putative annotation: N/A; putative formula: C20H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334190 SCANS=12651 64.754501 11.0 71.012802 27.0 78.958 759.0 78.965698 13.0 96.968697 72.0 99.043999 44.0 105.161697 10.0 110.9841 78.0 113.059799 11.0 125.096298 11.0 134.983994 11.0 141.018494 24.0 152.994995 999.0 155.010803 36.0 171.005707 12.0 183.103302 20.0 213.016602 374.0 213.039902 14.0 223.001495 18.0 241.011902 308.0 255.028107 27.0 259.022614 923.0 267.196899 222.0 269.08139 13.0 279.028015 12.0 297.037903 92.0 297.110901 112.0 301.033813 11.0 303.134796 17.0 303.1698 12.0 315.048615 133.0 331.042786 21.0 333.060913 15.0 357.059601 44.0 387.071198 47.0 401.086395 27.0 415.101807 139.0 429.116089 34.0 441.155609 39.0 499.157104 19.0 527.186523 10.0 583.255676 38.0 601.264404 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334191 PEPMASS=199.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 61.99 Da; putative annotation: N/A; putative formula: C3H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334191 SCANS=12652 87.008499 258.0 95.0494 77.0 111.010101 42.0 111.080803 999.0 121.0345 87.0 122.037598 175.0 135.0448 184.0 137.062103 672.0 162.841003 303.0 164.833603 102.0 164.846207 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334192 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl_acetic_acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:047_p4_60min_VM_UR_Claudia_r1_DDA_NEG:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334192 SCANS=12653 55.842701 45.0 55.845299 100.0 55.848499 84.0 55.8522 49.0 55.854698 70.0 55.8573 147.0 55.859901 101.0 55.8629 88.0 55.865601 106.0 55.8694 39.0 55.875099 158.0 55.877998 139.0 55.888 78.0 55.894798 62.0 55.899399 99.0 55.91 81.0 55.914501 42.0 55.921902 81.0 55.933899 74.0 55.945702 58.0 55.957901 43.0 71.727699 49.0 71.741302 76.0 71.745102 78.0 71.749901 60.0 71.7528 58.0 71.762604 41.0 71.767097 101.0 71.770897 57.0 71.7771 54.0 71.7854 63.0 71.802299 72.0 71.812202 39.0 71.820198 43.0 71.829903 43.0 85.333702 48.0 85.338699 66.0 94.867699 43.0 95.512001 70.0 95.5233 47.0 95.538696 57.0 95.545799 60.0 95.572502 40.0 95.599503 50.0 95.642303 41.0 133.407898 42.0 133.433197 44.0 135.045303 999.0 142.889801 44.0 164.035095 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334193 PEPMASS=1274.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside B (delta mass: 807.5131 Da; putative annotation: N/A; putative formula: C44H73NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334193 SCANS=12654 71.012299 132.0 72.991501 47.0 73.027901 16.0 75.007202 90.0 85.027901 330.0 87.007103 60.0 89.023003 16.0 95.012299 95.0 99.007103 128.0 101.022797 13.0 103.002098 61.0 111.007202 10.0 113.022903 567.0 115.002197 31.0 117.017899 59.0 117.033302 13.0 129.017899 31.0 139.002502 11.0 157.013107 18.0 159.045105 17.0 175.023804 168.0 186.032104 14.0 247.076401 25.0 248.083893 49.0 259.075012 18.0 275.071991 37.0 276.079193 652.0 277.086914 999.0 289.085785 11.0 291.103088 123.0 453.119293 532.0 462.341888 13.0 467.134796 343.0 473.826599 11.0 623.297607 10.0 892.698486 11.0 986.406189 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334194 PEPMASS=549.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 370.1413 Da; putative annotation: N/A; putative formula: C13H26N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G4:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334194 SCANS=12655 52.643799 145.0 58.627899 181.0 59.013199 506.0 71.013298 681.0 73.487701 155.0 85.006699 163.0 85.029404 281.0 85.452003 184.0 89.024101 853.0 113.0243 289.0 120.526802 203.0 123.045197 183.0 151.040207 752.0 153.019699 234.0 154.026794 510.0 169.050293 999.0 181.050995 891.0 232.541199 236.0 387.147491 763.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334195 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F11:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334195 SCANS=12656 59.013199 999.0 59.201099 72.0 60.0751 76.0 63.4048 83.0 71.013298 578.0 73.0289 130.0 83.013397 123.0 85.029099 197.0 87.008499 100.0 89.023903 759.0 91.708199 112.0 97.693604 86.0 101.024399 319.0 113.024498 169.0 119.035103 92.0 125.024399 109.0 133.475494 100.0 137.025101 223.0 143.126495 107.0 152.048798 137.0 153.056396 127.0 167.035797 129.0 181.0513 231.0 182.022598 164.0 183.030701 122.0 193.332901 119.0 195.067398 429.0 196.074799 302.0 197.046997 364.0 211.098099 223.0 221.841599 98.0 226.048599 228.0 241.073395 149.0 311.497192 101.0 341.091309 134.0 373.166901 177.0 406.166504 181.0 421.184906 669.0 553.227783 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334196 PEPMASS=556.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 313.117 Da; putative annotation: N/A; putative formula: C15H23NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D113_NEG:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334196 SCANS=12657 51.802799 16.0 53.1077 15.0 53.369701 16.0 59.955898 18.0 60.822899 16.0 68.290802 14.0 85.028702 50.0 85.4813 15.0 95.0131 23.0 108.400703 16.0 110.024002 30.0 113.023499 67.0 117.018204 15.0 136.075897 46.0 138.951401 15.0 140.034302 63.0 153.0298 970.0 155.152206 17.0 162.486206 14.0 183.039993 112.0 189.054993 15.0 194.2939 18.0 210.279205 16.0 233.916397 15.0 243.061203 999.0 244.540298 14.0 285.868286 16.0 292.537598 15.0 312.107605 278.0 317.702515 17.0 363.572815 16.0 382.05661 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334197 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 160.0739 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_M_Neg_MS2_rep3:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334197 SCANS=12658 59.011799 61.0 59.013302 743.0 69.238297 80.0 71.013496 447.0 72.992798 111.0 73.029198 333.0 78.9589 73.0 80.964996 100.0 83.013802 194.0 85.029404 450.0 87.008698 212.0 89.0243 476.0 95.013802 65.0 96.960098 96.0 97.029602 131.0 99.008904 93.0 101.021797 61.0 101.024597 999.0 109.029701 75.0 113.024597 480.0 119.035202 202.0 124.040703 82.0 125.024597 99.0 131.035095 66.0 138.056198 67.0 143.035004 111.0 161.0457 345.0 163.0616 109.0 163.076706 116.0 164.108307 61.0 177.076996 412.0 189.091995 107.0 190.087906 119.0 193.071701 102.0 207.087204 86.0 207.114105 164.0 233.081894 64.0 233.093506 110.0 251.092499 90.0 251.104095 198.0 277.083588 81.0 295.046112 68.0 295.081787 112.0 295.096191 214.0 295.131897 105.0 338.79541 90.0 339.036896 90.0 339.071991 279.0 339.085785 249.0 339.131989 931.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334198 PEPMASS=435.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 162.0592 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334198 SCANS=12659 78.441299 10.0 84.804398 10.0 126.034798 11.0 148.150604 11.0 151.114899 11.0 168.474701 13.0 174.955505 25.0 203.430298 12.0 257.009308 64.0 258.016815 999.0 272.032715 20.0 273.040588 864.0 300.025604 25.0 315.051514 46.0 420.070801 85.0 435.093597 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334199 PEPMASS=565.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 402.1682 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334199 SCANS=12660 51.336102 48.0 59.012402 999.0 68.396004 58.0 71.012299 305.0 72.991699 59.0 73.027901 121.0 85.028198 123.0 87.007202 66.0 89.023003 766.0 95.896202 64.0 101.022598 125.0 103.038902 126.0 112.984497 67.0 113.022598 67.0 123.044098 86.0 137.022995 150.0 138.031006 212.0 139.038696 95.0 153.054703 601.0 167.034103 58.0 175.038193 63.0 179.071503 101.0 182.021393 114.0 183.029404 108.0 189.112 61.0 197.0448 767.0 202.062698 299.0 202.879898 61.0 203.070297 101.0 208.036499 72.0 217.086395 77.0 222.056107 61.0 223.060806 266.0 226.354095 58.0 232.076004 72.0 245.237305 61.0 271.513214 64.0 274.706512 65.0 355.12149 80.0 371.116089 137.0 373.131409 301.0 401.161987 167.0 404.147095 85.0 405.156006 98.0 415.140289 383.0 419.171387 334.0 550.205811 110.0 565.231018 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334200 PEPMASS=555.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 376.1524 Da; putative annotation: N/A; putative formula: C15H21N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098360_n:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334200 SCANS=12661 57.806702 83.0 59.012501 999.0 68.305901 90.0 71.012398 533.0 73.027901 86.0 75.969398 91.0 85.028 138.0 89.022903 768.0 94.506203 93.0 97.999496 151.0 101.023003 691.0 111.007599 178.0 113.023102 342.0 119.033501 314.0 123.044502 102.0 125.095802 120.0 153.054398 117.0 165.054794 308.0 169.085297 137.0 195.066803 108.0 195.085297 102.0 197.044205 456.0 256.959198 109.0 327.124298 401.0 375.146301 381.0 507.186493 342.0 529.641785 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334201 PEPMASS=1027.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 834.5142 Da; putative annotation: N/A; putative formula: C45H58N18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24c:scan:7646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334201 SCANS=12662 71.012199 254.0 72.991402 530.0 73.027901 61.0 73.710999 27.0 75.007004 45.0 83.012398 24.0 85.027802 342.0 87.007103 41.0 89.022697 109.0 92.191101 41.0 95.012199 94.0 96.157799 13.0 99.007004 65.0 101.022797 252.0 103.002098 152.0 105.017799 231.0 111.007599 13.0 113.022903 960.0 114.0261 16.0 115.038399 15.0 119.033302 15.0 129.017807 54.0 131.033493 118.0 133.012695 59.0 157.012604 52.0 159.0289 34.0 161.007797 255.0 161.044205 114.0 163.022797 34.0 175.023605 240.0 177.039505 17.0 193.034195 999.0 193.048203 16.0 205.034302 27.0 249.024307 58.0 277.165405 541.0 319.175903 44.0 421.308289 15.0 423.28949 28.0 425.305115 17.0 439.321899 172.0 483.312408 69.0 501.321991 227.0 543.331116 16.0 645.367371 22.0 663.375183 631.0 689.356384 47.0 865.386902 369.0 921.372925 47.0 1027.395264 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334202 PEPMASS=412.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 69.073 Da; putative annotation: N/A; putative formula: C3H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G5:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334202 SCANS=12663 59.0131 579.0 68.222099 149.0 70.820801 197.0 71.013298 618.0 79.692299 155.0 89.024101 999.0 101.024597 375.0 106.629204 200.0 113.024399 404.0 138.380402 171.0 180.595505 193.0 206.064102 182.0 238.877701 190.0 334.786407 218.0 343.115814 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334203 PEPMASS=887.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 455.1513 Da; putative annotation: N/A; putative formula: C25H22N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8287:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334203 SCANS=12664 106.044197 13.0 134.036499 47.0 176.057693 23.0 177.041901 999.0 178.043701 39.0 198.042297 40.0 199.023499 22.0 202.033707 21.0 204.054001 16.0 275.079803 58.0 276.088196 182.0 277.094391 27.0 289.085999 14.0 302.070312 30.0 303.075104 12.0 304.086304 233.0 305.089813 27.0 314.063202 15.0 315.078094 14.0 330.065613 15.0 330.148102 12.0 332.077606 298.0 333.085205 108.0 342.132111 54.0 348.072906 39.0 356.150391 22.0 358.135315 57.0 359.150391 18.0 363.094696 110.0 364.097198 31.0 368.118805 28.0 372.139496 15.0 373.153595 69.0 374.15979 14.0 377.073395 18.0 383.1362 13.0 384.146606 375.0 385.155396 52.0 401.14859 40.0 402.157013 60.0 406.123505 14.0 432.169189 360.0 433.167206 54.0 584.174988 30.0 632.207214 41.0 633.198975 17.0 791.29187 12.0 839.309326 27.0 840.296997 35.0 887.315918 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334204 PEPMASS=303.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 112.0747 Da; putative annotation: N/A; putative formula: C4H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:3378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334204 SCANS=12665 50.615002 10.0 52.0718 12.0 57.033001 26.0 72.401199 11.0 85.027802 161.0 86.968201 38.0 87.007103 517.0 87.015701 12.0 92.192596 15.0 99.018303 19.0 111.007301 999.0 125.034103 20.0 125.952599 14.0 126.9869 19.0 129.017899 93.0 140.033096 73.0 141.029297 33.0 141.040497 865.0 150.999603 29.0 152.979401 16.0 156.959503 26.0 173.008194 44.0 191.000702 20.0 191.018707 877.0 191.036499 26.0 213.000793 54.0 270.65271 14.0 298.820007 15.0 303.094513 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334205 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 154.0994 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F8:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334205 SCANS=12666 50.647099 89.0 51.3521 86.0 52.7369 108.0 54.341599 113.0 56.538399 88.0 59.013302 999.0 71.013496 154.0 73.028999 180.0 83.013702 181.0 85.029198 111.0 87.008698 111.0 87.045303 118.0 96.298203 113.0 99.008499 221.0 99.044899 160.0 101.024498 145.0 116.423698 114.0 129.055603 135.0 131.071106 131.0 143.071198 133.0 145.050903 239.0 157.086899 128.0 171.102798 234.0 173.082504 145.0 185.625107 105.0 197.118698 213.0 199.098206 126.0 201.114105 179.0 211.098602 185.0 215.129593 386.0 227.470993 125.0 229.107803 170.0 241.107895 130.0 285.133301 110.0 303.112488 130.0 303.145386 516.0 303.180511 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334206 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 320.1838 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334206 SCANS=12667 57.0336 125.0 59.013 464.0 71.0131 633.0 71.324303 48.0 73.028801 307.0 75.866898 51.0 78.958397 879.0 80.0429 49.0 83.013397 129.0 85.028999 483.0 86.228897 50.0 89.023903 85.0 91.913002 96.0 95.013603 62.0 96.9692 84.0 99.0084 76.0 99.731903 54.0 101.024101 999.0 113.0243 477.0 123.008698 137.0 125.0243 201.0 131.034698 727.0 132.038803 63.0 139.207199 50.0 143.034897 85.0 152.995499 297.0 153.018997 56.0 157.014099 271.0 159.029694 99.0 161.045502 371.0 163.040207 63.0 169.014099 444.0 171.006104 446.0 185.131302 53.0 186.130295 51.0 191.0354 101.0 216.622299 71.0 217.014297 68.0 227.289001 64.0 231.029999 68.0 238.418106 52.0 245.008896 71.0 268.371887 63.0 275.019806 208.0 298.98349 84.0 300.998505 649.0 303.181 985.0 304.184814 132.0 391.030701 216.0 481.218994 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334207 PEPMASS=669.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.4711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334207 SCANS=12668 58.567799 24.0 59.012501 321.0 61.987 108.0 65.847099 359.0 70.689796 25.0 71.012802 28.0 78.957703 93.0 84.989502 54.0 89.022903 247.0 91.020599 414.0 93.0 32.0 97.7155 38.0 101.023102 98.0 103.002502 48.0 113.023499 43.0 115.038803 45.0 119.033699 93.0 126.999901 29.0 131.033707 26.0 141.016296 30.0 142.057602 26.0 152.994507 123.0 161.045105 26.0 165.040604 249.0 179.056107 294.0 187.097397 34.0 223.028595 42.0 255.232193 99.0 256.236908 25.0 279.232513 49.0 281.248901 215.0 283.109589 30.0 283.249695 29.0 283.265289 327.0 284.267487 179.0 303.232513 39.0 311.168091 26.0 341.108795 999.0 363.091614 142.0 389.207214 27.0 393.229187 26.0 395.737091 25.0 438.270111 41.0 445.093414 56.0 506.702789 28.0 522.291626 26.0 527.096619 50.0 600.323486 26.0 669.406128 26.0 669.463623 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334208 PEPMASS=707.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:13904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334208 SCANS=12669 59.014 395.0 71.014 239.0 71.748703 212.0 89.024803 435.0 101.025002 566.0 103.071404 217.0 113.024696 287.0 161.045807 248.0 179.055206 295.0 210.505905 205.0 383.11911 364.0 503.160797 216.0 592.110779 238.0 647.205322 999.0 665.219299 655.0 707.223511 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334209 PEPMASS=321.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 142.0628 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334209 SCANS=12670 59.013699 999.0 60.017101 184.0 71.013802 347.0 72.017097 100.0 72.992996 127.0 83.050201 100.0 85.029503 182.0 89.024399 191.0 95.050201 197.0 96.053596 140.0 97.065903 92.0 101.024399 157.0 113.024498 91.0 113.060799 141.0 114.027802 95.0 114.064201 111.0 124.048599 109.0 141.055695 129.0 142.059097 202.0 159.066406 335.0 160.069702 414.0 173.496902 96.0 202.078796 672.0 202.095901 143.0 202.100403 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334210 PEPMASS=819.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 476.2044 Da; putative annotation: N/A; putative formula: C25H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C4:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334210 SCANS=12671 63.629902 29.0 71.259399 28.0 73.029297 53.0 96.284798 28.0 100.889397 27.0 147.649704 30.0 211.076904 43.0 243.067093 34.0 269.082397 134.0 271.733612 44.0 325.418793 32.0 343.118591 999.0 353.467194 35.0 428.740601 34.0 569.068604 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334211 PEPMASS=231.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminosalicylic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T4:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334211 SCANS=12672 58.078201 11.0 65.003197 28.0 67.223602 12.0 79.957802 166.0 81.034798 16.0 90.035797 16.0 91.019699 223.0 95.338699 12.0 107.039001 530.0 108.046799 999.0 108.053101 19.0 152.036606 549.0 231.992798 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334212 PEPMASS=376.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 197.0456 Da; putative annotation: N/A; putative formula: C5H12NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334212 SCANS=12673 57.974098 190.0 59.012402 363.0 61.9869 508.0 71.012398 397.0 73.028 303.0 78.957603 967.0 83.012199 49.0 83.646797 47.0 87.007202 208.0 89.017799 60.0 89.022903 665.0 92.059998 48.0 92.926598 999.0 94.9235 68.0 96.958504 126.0 96.968102 322.0 97.028 207.0 98.954498 51.0 101.023003 578.0 103.504402 44.0 108.900497 225.0 112.038902 120.0 113.022903 189.0 118.929398 171.0 119.033699 261.0 119.945503 358.0 124.006401 66.0 126.9039 130.0 130.049301 59.0 142.049606 123.0 143.033997 122.0 149.0439 119.0 154.926605 92.0 154.994202 49.0 160.060303 97.0 161.044403 691.0 167.020004 111.0 170.045502 62.0 179.055099 496.0 181.946106 60.0 221.066193 434.0 228.8479 94.0 251.671494 49.0 256.861908 54.0 274.830688 91.0 292.840698 453.0 340.124512 153.0 341.110687 148.0 358.819611 80.0 376.099487 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334213 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:10346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334213 SCANS=12674 102.033401 26.0 117.034698 56.0 119.051804 521.0 120.056297 102.0 122.036697 28.0 132.050095 83.0 133.649597 82.0 134.062607 999.0 135.048203 39.0 135.0672 131.0 136.070496 50.0 137.058105 143.0 148.043304 55.0 152.070694 49.0 163.0448 58.0 171.102097 33.0 172.990707 30.0 175.099197 134.0 177.499298 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334214 PEPMASS=541.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 364.2253 Da; putative annotation: N/A; putative formula: C14H32N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334214 SCANS=12675 55.018101 25.0 55.206299 15.0 57.033901 159.0 59.013199 110.0 59.1824 15.0 61.987701 28.0 69.033997 22.0 71.013298 240.0 72.992599 105.0 75.008301 344.0 76.156502 19.0 78.958397 20.0 83.013397 25.0 83.049599 20.0 85.029198 328.0 87.008499 45.0 89.024101 45.0 92.043297 30.0 93.070801 52.0 95.049896 17.0 96.959396 18.0 97.029404 19.0 99.008598 135.0 101.021896 29.0 111.036903 22.0 111.172401 22.0 116.059799 34.0 120.0186 16.0 121.050003 24.0 129.003906 381.0 134.851303 16.0 135.067001 33.0 136.039093 19.0 137.046799 29.0 141.0047 24.0 144.044998 23.0 145.084503 25.0 149.084503 33.0 159.0177 40.0 159.068802 57.0 161.084503 32.0 162.056503 22.0 166.485703 19.0 177.0298 308.0 177.081497 139.0 195.042892 66.0 231.171402 116.0 359.944092 19.0 363.217407 999.0 364.221405 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334215 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 250.1056 Da; putative annotation: N/A; putative formula: C13H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334215 SCANS=12676 52.131199 158.0 57.367298 185.0 57.701401 155.0 59.013599 810.0 60.276001 159.0 63.667999 215.0 64.128197 171.0 71.013802 403.0 71.0494 209.0 72.700203 175.0 72.993103 999.0 78.959198 209.0 85.0298 369.0 86.237396 194.0 90.449699 213.0 113.025597 249.0 139.701508 223.0 193.035904 280.0 232.970795 245.0 245.857193 252.0 310.828613 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334216 PEPMASS=388.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 63.1132 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_22_EMR_04_8_MC_Ascentis_neg-EMR_04_8_MC:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334216 SCANS=12677 89.025002 107.0 119.050301 53.0 170.0009 64.0 183.012497 658.0 239.073395 189.0 325.185791 999.0 388.200409 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334217 PEPMASS=442.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 263.1393 Da; putative annotation: N/A; putative formula: C12H27NO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334217 SCANS=12678 41.001499 66.0 57.030499 66.0 58.0271 508.0 59.011902 668.0 59.7505 66.0 71.016296 76.0 72.991096 76.0 85.023201 76.0 85.966599 66.0 87.010902 66.0 89.0215 306.0 96.879799 66.0 101.023201 66.0 102.0158 999.0 113.021698 153.0 119.035599 153.0 120.609299 66.0 121.063499 66.0 128.066299 66.0 143.026901 66.0 143.976395 66.0 149.043701 66.0 156.029495 66.0 158.120193 229.0 159.026306 66.0 161.037003 66.0 164.210999 66.0 172.989502 66.0 179.050903 229.0 187.111206 66.0 188.092896 66.0 203.998901 66.0 218.140106 66.0 246.013504 66.0 262.065308 66.0 264.023285 66.0 268.053009 66.0 282.038696 66.0 293.977509 66.0 322.010712 66.0 366.127014 66.0 379.991791 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334218 PEPMASS=440.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 139.9885 Da; putative annotation: N/A; putative formula: C3HN4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334218 SCANS=12679 78.954002 212.0 96.966599 34.0 116.9272 34.0 138.961594 34.0 282.045898 34.0 300.049591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334219 PEPMASS=391.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 216.0787 Da; putative annotation: N/A; putative formula: C13H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334219 SCANS=12680 54.07 89.0 57.0331 119.0 59.012402 378.0 67.814201 87.0 71.012398 229.0 72.991798 107.0 75.007202 182.0 78.741203 90.0 85.028099 532.0 87.007301 210.0 89.023102 124.0 89.649101 96.0 95.012299 161.0 97.028297 123.0 99.007202 316.0 106.158798 103.0 113.022903 389.0 134.319702 128.0 163.617706 101.0 172.052505 181.0 173.673706 105.0 174.166702 116.0 200.047302 358.0 215.070999 999.0 215.164795 311.0 215.553406 106.0 221.079498 119.0 333.40509 111.0 365.666199 108.0 370.043488 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334220 PEPMASS=579.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 418.1469 Da; putative annotation: N/A; putative formula: C31H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334220 SCANS=12681 55.017502 35.0 57.033199 28.0 59.012501 353.0 71.012398 836.0 72.991699 29.0 73.028099 349.0 75.007401 23.0 83.012497 102.0 85.028099 290.0 87.007103 39.0 89.023003 508.0 91.7976 22.0 91.8032 27.0 95.012299 33.0 96.007599 27.0 96.958603 20.0 97.027901 62.0 99.007401 209.0 101.016098 25.0 101.023003 940.0 109.015503 49.0 111.007401 26.0 113.023003 473.0 115.038696 48.0 119.049103 25.0 124.0392 28.0 125.023102 187.0 129.018494 21.0 131.033798 99.0 143.033798 92.0 149.044403 51.0 159.028595 130.0 161.030807 25.0 161.044403 713.0 168.029495 74.0 191.055496 36.0 221.092896 20.0 233.065201 69.0 267.182007 81.0 268.185608 20.0 269.102814 999.0 270.106812 23.0 293.087189 31.0 313.091705 23.0 373.225189 20.0 383.134613 27.0 401.090607 27.0 401.144806 743.0 402.14859 42.0 533.187622 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334221 PEPMASS=430.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU054752 2,2',6,6'-Tetrachlorobisphenol A|Tetrachlorobisphenol A|2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334221 SCANS=12682 124.980003 37.0 130.983398 13.0 158.978302 26.0 160.956497 34.0 200.987793 430.0 211.980103 35.0 215.998001 44.0 223.979797 48.0 226.967102 17.0 235.980103 44.0 238.966797 17.0 243.992798 29.0 247.979996 25.0 250.966003 11.0 251.974899 158.0 254.962402 13.0 262.966797 76.0 263.974915 53.0 264.946686 12.0 270.949005 17.0 283.956604 24.0 286.943909 97.0 298.943787 45.0 299.951385 105.0 300.922699 51.0 311.951599 205.0 326.975098 27.0 347.928314 58.0 362.951813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334222 PEPMASS=283.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 98.2044 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_36hr_4_PLipid_040_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334222 SCANS=12683 169.029602 535.0 185.050995 999.0 255.252304 139.0 256.134399 404.0 265.252502 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334223 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 280.0582 Da; putative annotation: N/A; putative formula: C13H12O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334223 SCANS=12684 59.013 15.0 63.0233 22.0 65.002602 82.0 68.997704 15.0 69.034302 16.0 71.013397 16.0 81.033997 16.0 83.013496 62.0 85.029297 102.0 92.066101 16.0 92.070801 16.0 93.034401 875.0 95.013603 83.0 97.029297 17.0 99.008797 20.0 107.013901 133.0 108.021698 344.0 109.029404 293.0 109.506104 16.0 115.0401 28.0 119.050102 218.0 123.009102 69.0 125.023903 18.0 127.884903 15.0 133.0298 20.0 137.024399 971.0 145.029602 18.0 151.003601 336.0 152.011307 82.0 153.019302 999.0 161.024704 60.0 165.019394 24.0 177.019806 38.0 185.061295 21.0 187.039902 21.0 243.029495 24.0 255.029404 59.0 269.42749 15.0 271.025604 132.0 271.061188 391.0 281.008789 16.0 295.045197 116.0 300.026611 127.0 301.033295 16.0 313.064087 20.0 347.238495 17.0 353.715607 18.0 401.094513 19.0 433.073792 79.0 433.115997 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334224 PEPMASS=351.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 149.1301 Da; putative annotation: N/A; putative formula: C9H15N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334224 SCANS=12685 58.512199 103.0 69.842796 102.0 75.834396 106.0 79.281998 101.0 79.996002 101.0 80.377296 99.0 87.118301 99.0 94.965698 102.0 97.679398 97.0 114.530296 96.0 123.684097 99.0 125.299797 95.0 171.375793 106.0 173.121201 89.0 173.474503 255.0 189.559998 99.0 202.078796 999.0 224.791397 117.0 226.269699 92.0 237.152206 115.0 277.3396 94.0 307.227692 147.0 333.205292 137.0 351.21759 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334225 PEPMASS=136.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 69.0196 Da; putative annotation: N/A; putative formula: C3H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B1_Hilic_neg:scan:8017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334225 SCANS=12686 64.006104 74.0 64.0196 111.0 65.013802 458.0 65.999496 508.0 66.016403 56.0 66.9991 38.0 67.028801 999.0 68.012901 143.0 77.011101 112.0 78.9589 21.0 79.0299 494.0 80.965599 125.0 81.047203 83.0 82.026802 294.0 89.016098 87.0 90.012398 88.0 93.007103 34.0 95.022301 90.0 96.0327 363.0 106.039902 549.0 108.017303 72.0 109.0019 97.0 109.040199 827.0 118.037201 189.0 121.037201 229.0 135.893906 162.0 135.976105 81.0 136.004303 54.0 136.020096 122.0 136.039505 81.0 136.051804 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334226 PEPMASS=425.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 188.069 Da; putative annotation: N/A; putative formula: C9H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334226 SCANS=12687 50.0299 92.0 55.0186 126.0 57.0341 137.0 59.013401 327.0 71.013496 237.0 72.992897 230.0 73.029198 265.0 83.013802 124.0 85.0289 316.0 87.008301 999.0 96.959801 166.0 97.029099 333.0 98.024597 117.0 99.008102 93.0 101.024101 218.0 103.003098 115.0 106.525002 103.0 111.0186 103.0 113.023804 282.0 122.313004 102.0 124.040604 104.0 125.022797 123.0 127.040001 126.0 127.156502 106.0 128.034698 107.0 142.387695 93.0 143.033707 151.0 146.447495 151.0 146.457703 192.0 146.479004 177.0 146.489105 192.0 209.868607 101.0 219.050995 814.0 275.585602 91.0 361.365112 120.0 367.154602 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334227 PEPMASS=363.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Haematommic acid (delta mass: 168.0762 Da; putative annotation: N/A; putative formula: C5H8N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run602:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334227 SCANS=12688 105.034599 23.0 107.014 23.0 109.029602 75.0 123.045197 41.0 130.983704 22.0 133.029602 163.0 135.008804 48.0 149.024506 55.0 151.0401 94.0 158.978699 18.0 163.113297 14.0 173.501907 32.0 177.019394 954.0 177.028595 12.0 189.128601 28.0 195.029907 509.0 195.045807 13.0 202.078796 269.0 202.095993 62.0 202.100494 35.0 233.118195 29.0 277.108307 37.0 295.118805 999.0 295.135712 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334228 PEPMASS=475.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleoside 11-methyl ester (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334228 SCANS=12689 59.012501 999.0 63.341099 83.0 68.996902 164.0 69.033203 183.0 69.445 78.0 70.068001 220.0 71.012604 470.0 71.825798 84.0 89.023003 651.0 96.779198 151.0 101.0233 269.0 113.022903 168.0 115.023102 81.0 119.0336 231.0 121.028603 92.0 121.428398 87.0 127.648804 92.0 162.053497 85.0 179.055099 117.0 215.824493 86.0 223.060898 286.0 403.129211 120.0 475.144989 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334229 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 72.0218 Da; putative annotation: glyceraldehyde CollisionEnergy:102040; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334229 SCANS=12690 58.005501 47.0 58.005699 58.0 59.013 65.0 59.013199 118.0 59.013401 166.0 59.013599 144.0 59.013802 86.0 71.012703 52.0 71.013 157.0 71.013298 303.0 71.013496 450.0 71.013802 422.0 71.014099 263.0 71.014397 114.0 72.992401 52.0 72.992699 88.0 72.992996 111.0 72.993301 84.0 72.993599 47.0 79.957199 47.0 79.957497 47.0 80.964996 50.0 80.965401 49.0 85.029297 66.0 85.029701 71.0 85.029999 48.0 87.0084 42.0 87.008797 55.0 87.009201 43.0 89.023102 112.0 89.023499 355.0 89.023903 678.0 89.0243 999.0 89.024696 919.0 89.025101 570.0 89.025497 247.0 89.025902 60.0 101.0233 54.0 101.023804 94.0 101.0243 126.0 101.024803 99.0 101.025299 58.0 113.023903 70.0 113.024498 82.0 113.025101 58.0 119.034897 42.0 125.023399 58.0 125.024101 93.0 125.024696 99.0 125.025398 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334230 PEPMASS=443.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 102.0335 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334230 SCANS=12691 57.032902 279.0 59.0112 153.0 59.377701 44.0 61.986401 427.0 69.032799 51.0 71.010803 574.0 72.809097 44.0 73.028702 203.0 81.032402 102.0 83.014099 51.0 87.008698 51.0 89.022003 418.0 91.028801 44.0 95.012199 44.0 97.026901 254.0 99.047302 51.0 101.020798 999.0 103.0037 102.0 104.646202 44.0 105.183098 44.0 105.540901 44.0 113.020699 153.0 115.045197 51.0 117.931602 44.0 119.0345 203.0 120.218102 44.0 125.022003 51.0 131.030807 44.0 133.015305 51.0 135.031097 44.0 143.032394 203.0 149.046005 51.0 161.042999 493.0 163.041306 44.0 166.194901 44.0 166.938599 44.0 179.055206 659.0 185.071899 44.0 216.9841 44.0 221.069 102.0 228.953003 44.0 235.120407 44.0 263.079498 44.0 281.096191 44.0 283.029297 44.0 301.212585 44.0 352.982697 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334231 PEPMASS=422.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 243.1139 Da; putative annotation: Lotaustralin; putative formula: C11H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334231 SCANS=12692 59.012901 164.0 59.013302 195.0 59.013802 171.0 71.012299 420.0 71.012901 747.0 71.013496 999.0 71.014 790.0 71.014603 451.0 71.015198 138.0 85.028503 142.0 85.029198 203.0 85.029999 200.0 85.030701 134.0 89.023201 227.0 89.024002 471.0 89.024803 535.0 89.025497 278.0 89.026299 142.0 101.021797 153.0 101.022797 357.0 101.023697 570.0 101.024696 571.0 101.025703 367.0 101.026604 135.0 102.463203 152.0 102.464203 149.0 102.976601 140.0 102.9776 135.0 113.022903 133.0 113.024002 212.0 113.0252 231.0 113.026299 174.0 119.0345 145.0 119.035797 149.0 161.041901 145.0 161.0439 225.0 161.045807 253.0 161.047806 208.0 161.591904 137.0 161.593796 152.0 161.607407 139.0 193.285797 136.0 221.145096 136.0 221.148193 127.0 288.450897 127.0 288.455505 154.0 288.460205 128.0 341.865387 133.0 341.871399 171.0 341.877411 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334232 PEPMASS=691.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 512.2623 Da; putative annotation: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,?.0?,?]hexadecane-5-carboxylic acid; putative formula: C26H40O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334232 SCANS=12693 50.012402 73.0 59.012798 613.0 66.557999 69.0 71.012703 670.0 73.028503 110.0 74.9618 66.0 80.163399 66.0 81.033401 73.0 83.0131 84.0 85.028503 161.0 87.007797 186.0 88.714897 70.0 89.023399 612.0 97.028397 184.0 101.023499 814.0 113.023399 561.0 119.033897 215.0 125.023598 247.0 133.050201 121.0 143.033997 336.0 161.044296 327.0 169.050903 88.0 179.055603 93.0 203.179794 106.0 217.783997 247.0 217.810699 335.0 235.082901 688.0 239.001297 75.0 247.082306 107.0 247.170502 999.0 253.093994 215.0 303.171997 111.0 397.135895 602.0 415.146912 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334233 PEPMASS=439.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1719 Da; putative annotation: N/A; putative formula: C10H25N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334233 SCANS=12694 53.445301 32.0 58.692001 33.0 59.013599 86.0 66.527298 36.0 71.013603 64.0 72.992599 49.0 75.008598 107.0 85.029503 226.0 95.013603 51.0 99.008698 65.0 103.003601 95.0 113.0243 679.0 124.923897 46.0 126.982101 35.0 129.019302 50.0 131.035004 57.0 151.112198 214.0 157.015594 52.0 175.024506 146.0 181.799606 43.0 193.035599 214.0 263.165009 432.0 268.037415 39.0 395.209503 60.0 439.194885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334234 PEPMASS=607.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 428.1332 Da; putative annotation: N/A; putative formula: C20H20N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_3RF16378_NEG:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334234 SCANS=12695 59.012501 87.0 67.6493 244.0 70.464203 30.0 71.012604 310.0 73.028198 110.0 81.033699 36.0 89.023201 227.0 97.007401 56.0 97.028297 229.0 101.023102 441.0 112.984299 30.0 113.023102 93.0 115.039001 82.0 119.033997 98.0 125.023102 66.0 131.033798 56.0 137.9133 35.0 143.034103 347.0 161.044601 169.0 179.055603 277.0 221.065399 215.0 237.076599 999.0 300.777191 31.0 321.098785 39.0 381.120087 254.0 399.129913 115.0 501.164703 66.0 519.632385 34.0 542.362915 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334235 PEPMASS=353.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 201.1019 Da; putative annotation: N/A; putative formula: C10H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_03-03:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334235 SCANS=12696 57.034 31.0 59.013199 27.0 71.013397 16.0 85.029198 31.0 87.008598 54.0 93.034401 977.0 96.960098 57.0 96.969597 20.0 98.060997 19.0 99.045097 40.0 100.040298 24.0 107.0504 16.0 108.045502 194.0 114.056 35.0 115.004204 16.0 116.0718 15.0 124.077103 29.0 128.035706 55.0 130.087601 63.0 134.056 30.0 134.061295 999.0 134.066498 19.0 135.064697 134.0 136.077194 24.0 138.056595 16.0 138.092896 19.0 146.046295 26.0 152.071899 50.0 156.066696 16.0 165.092606 18.0 166.087402 21.0 184.063004 16.0 184.487503 15.0 187.865601 17.0 190.087799 24.0 208.098404 35.0 210.114395 29.0 212.130096 17.0 217.072998 77.0 226.108597 17.0 229.260803 18.0 233.129807 68.0 249.078796 16.0 259.146088 46.0 285.171906 26.0 287.186798 19.0 296.091797 17.0 311.115814 59.0 337.915588 17.0 353.127411 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334236 PEPMASS=226.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 12.9715 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:2576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334236 SCANS=12697 71.014603 132.0 72.044502 24.0 82.030701 542.0 94.029503 111.0 108.045303 30.0 109.039902 104.0 116.070503 261.0 127.051003 96.0 128.034302 820.0 141.065399 135.0 152.058502 246.0 153.067398 388.0 167.084503 111.0 167.121094 147.0 169.135605 760.0 178.064697 114.0 179.081406 57.0 181.095795 38.0 183.111801 116.0 190.084396 118.0 204.101303 81.0 213.123505 999.0 226.094803 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334237 PEPMASS=712.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 563.1741 Da; putative annotation: N/A; putative formula: C38H29NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334237 SCANS=12698 59.012699 800.0 63.856998 227.0 64.340599 233.0 71.012802 657.0 85.028503 306.0 89.0233 835.0 101.023499 270.0 113.023201 805.0 128.034195 999.0 131.034103 538.0 265.162506 243.0 306.208893 354.0 316.089996 887.0 382.113495 764.0 448.132111 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334238 PEPMASS=331.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 172.1099 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:37_DHA_ester_V70_F2_phosphite:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334238 SCANS=12699 51.036499 21.0 51.677502 24.0 59.013699 23.0 61.509399 23.0 62.9641 38.0 64.677803 25.0 65.180901 26.0 69.034599 23.0 70.921501 23.0 71.784203 22.0 74.881401 24.0 76.757004 26.0 78.675797 26.0 91.487099 29.0 93.0345 27.0 99.513 27.0 107.086502 33.0 107.944397 23.0 117.034401 220.0 130.042297 78.0 131.044907 32.0 131.050095 630.0 132.0578 70.0 133.065796 320.0 135.045303 47.0 145.029495 137.0 145.065994 42.0 150.496597 23.0 151.076508 40.0 152.107101 25.0 153.092407 29.0 159.045105 999.0 159.081406 41.0 160.052994 254.0 161.060806 402.0 201.128693 29.0 207.102402 26.0 213.128204 43.0 225.128799 28.0 251.144501 120.0 259.383698 24.0 269.154694 111.0 295.133911 89.0 313.144714 477.0 331.156403 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334239 PEPMASS=465.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 286.2139 Da; putative annotation: N/A; putative formula: C16H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334239 SCANS=12700 51.687199 33.0 51.693699 49.0 55.017601 109.0 57.0331 60.0 58.0047 32.0 59.012501 645.0 69.032997 23.0 69.7948 37.0 69.798897 68.0 71.008499 22.0 71.012497 798.0 72.9916 55.0 73.028099 248.0 78.953598 31.0 78.957703 406.0 79.956001 88.0 83.012398 158.0 85.023399 26.0 85.028198 367.0 87.007401 40.0 89.023201 175.0 95.012398 68.0 96.779198 36.0 96.968201 33.0 97.027901 41.0 99.007401 125.0 99.0438 19.0 101.023003 737.0 107.012802 29.0 113.023003 289.0 119.033302 62.0 123.0075 112.0 124.015404 22.0 125.022697 89.0 139.002106 36.0 140.010193 37.0 141.016998 20.0 143.033295 67.0 151.001999 42.0 159.028595 57.0 161.044205 325.0 169.012695 65.0 179.054901 32.0 249.635803 19.0 303.123901 50.0 303.181213 763.0 391.188202 25.0 419.262299 48.0 465.174011 572.0 465.231598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334240 PEPMASS=245.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 156.0856 Da; putative annotation: N/A; putative formula: C3H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334240 SCANS=12701 58.005199 111.0 58.005402 191.0 58.0056 252.0 58.005798 202.0 58.006001 118.0 59.012798 108.0 59.013 324.0 59.013199 619.0 59.013401 914.0 59.013599 850.0 59.013802 527.0 59.014 225.0 71.012901 312.0 71.013199 640.0 71.013496 991.0 71.013802 999.0 71.014099 643.0 71.014397 307.0 72.992302 105.0 72.992599 186.0 72.992897 253.0 72.993202 208.0 72.9935 123.0 78.9589 137.0 78.959198 117.0 83.013901 121.0 89.023499 127.0 89.023903 261.0 89.0243 400.0 89.024696 391.0 89.025101 247.0 89.025497 112.0 101.022903 121.0 101.023399 387.0 101.023903 704.0 101.0243 983.0 101.024803 834.0 101.025299 501.0 101.025803 191.0 119.033096 119.0 119.033699 371.0 119.034302 651.0 119.034897 874.0 119.035599 707.0 119.036201 418.0 119.036797 148.0 130.086807 182.0 130.087494 241.0 130.088196 189.0 130.088898 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334241 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D10_Hand_swab_Tomato:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334241 SCANS=12702 59.0131 563.0 71.012901 560.0 72.9925 16.0 73.028999 75.0 83.013496 11.0 85.0289 79.0 87.008301 31.0 89.024002 999.0 99.008301 11.0 101.024101 514.0 101.031097 14.0 113.024498 173.0 119.034698 75.0 125.0242 37.0 131.034805 456.0 143.035095 13.0 149.046204 750.0 149.098404 29.0 161.025101 30.0 175.097397 25.0 191.055298 212.0 293.090607 11.0 327.125397 13.0 329.160797 33.0 461.200806 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334242 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 376.1161 Da; putative annotation: N/A; putative formula: C14H17N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334242 SCANS=12703 59.013199 999.0 61.9874 124.0 71.013 877.0 72.016197 108.0 73.028503 164.0 83.013397 153.0 85.028702 278.0 87.008202 52.0 89.024101 829.0 101.0243 636.0 102.027603 58.0 109.029404 139.0 111.008301 52.0 112.985802 59.0 113.0242 295.0 119.034698 99.0 121.0289 291.0 122.037697 206.0 123.008202 112.0 125.024101 52.0 131.034805 389.0 137.024399 413.0 138.031494 126.0 147.045807 60.0 149.046295 239.0 153.019699 161.0 153.055695 312.0 161.024902 57.0 165.056305 447.0 166.058502 209.0 166.998596 95.0 168.042999 427.0 181.014297 131.0 181.0513 55.0 182.022903 409.0 183.031403 162.0 183.066193 983.0 191.055695 117.0 197.046494 745.0 326.066986 53.0 341.08609 679.0 344.161194 53.0 345.162598 51.0 347.14801 53.0 361.165314 369.0 362.170593 851.0 363.173706 642.0 524.225403 261.0 525.16217 632.0 525.230713 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334243 PEPMASS=398.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 73.0552 Da; putative annotation: N/A; putative formula: C3H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334243 SCANS=12704 89.028397 161.0 96.047997 105.0 96.9711 100.0 183.014893 700.0 183.046204 412.0 184.024094 85.0 218.030197 98.0 221.744293 98.0 236.253906 95.0 240.930801 133.0 255.007996 80.0 262.968109 83.0 289.038696 95.0 297.245392 95.0 325.196106 999.0 325.252808 178.0 326.192993 469.0 326.365112 85.0 326.502808 138.0 393.202087 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334244 PEPMASS=193.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 13.9839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_17_T10_NEG:scan:5088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334244 SCANS=12705 59.012798 105.0 59.013199 136.0 59.013699 104.0 71.012199 196.0 71.012802 348.0 71.013397 470.0 71.014 383.0 71.014503 228.0 72.991402 97.0 72.991997 188.0 72.992599 278.0 72.993202 255.0 72.993797 158.0 73.028603 91.0 73.029198 111.0 85.027603 114.0 85.028397 222.0 85.029099 330.0 85.0298 306.0 85.030602 191.0 87.008202 130.0 87.009003 134.0 99.007103 88.0 99.008003 144.0 99.008904 164.0 99.009903 116.0 101.023499 114.0 101.024498 132.0 101.025398 93.0 103.001297 164.0 103.002296 323.0 103.003197 482.0 103.004204 448.0 103.005203 280.0 103.006203 126.0 113.022797 103.0 113.023903 157.0 113.025002 152.0 113.026199 96.0 125.0243 109.0 161.039703 153.0 161.041595 460.0 161.043594 786.0 161.045502 999.0 161.047501 761.0 161.049393 441.0 161.0513 148.0 193.069305 117.0 193.071899 152.0 193.074402 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334245 PEPMASS=490.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 184.0741 Da; putative annotation: N/A; putative formula: C10H16O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1703_Ld1s_liver_P79_20200815030253:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334245 SCANS=12706 55.5406 68.0 58.0247 258.0 59.299198 66.0 71.237396 138.0 74.019699 267.0 75.506798 69.0 81.967598 65.0 86.021599 74.0 98.627197 82.0 99.055397 214.0 101.132103 76.0 109.039803 75.0 128.034607 470.0 134.423004 91.0 143.045303 762.0 146.045105 68.0 153.066696 85.0 160.0065 155.0 165.0448 68.0 179.045303 167.0 181.033798 83.0 210.088593 107.0 254.078003 222.0 272.088806 414.0 300.757111 76.0 306.076691 999.0 358.134003 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334246 PEPMASS=451.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isodeoxycholic acid (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:28M.N5:scan:5774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334246 SCANS=12707 311.238586 21.0 311.242188 17.0 313.254303 11.0 325.251587 13.0 325.25531 12.0 327.267914 115.0 327.284485 11.0 329.282898 87.0 343.262695 91.0 343.272186 35.0 345.278992 308.0 345.294098 20.0 345.301697 11.0 347.293488 205.0 347.3125 15.0 347.318207 14.0 355.264099 99.0 355.275604 24.0 373.272186 22.0 373.276093 21.0 373.28009 15.0 373.283997 11.0 389.269714 25.0 389.273712 19.0 389.974487 17.0 389.988708 16.0 389.996704 10.0 391.196594 10.0 391.2854 999.0 392.062805 16.0 392.066803 35.0 392.072906 21.0 392.127502 114.0 392.220398 18.0 392.278992 28.0 392.285095 50.0 392.289093 35.0 392.305298 14.0 392.335602 17.0 392.3396 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334247 PEPMASS=290.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Trp (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334247 SCANS=12708 50.890701 18.0 51.7673 11.0 57.537601 13.0 58.0284 29.0 66.621902 15.0 67.133202 13.0 70.457001 13.0 72.007599 31.0 73.039299 820.0 73.043503 23.0 73.908096 13.0 74.0233 345.0 75.151299 18.0 75.794899 15.0 85.0392 94.0 87.0224 19.0 87.055099 228.0 87.060303 25.0 87.161201 16.0 88.082001 14.0 91.799698 32.0 99.055099 15.0 113.034103 33.0 116.049301 165.0 121.560303 16.0 130.064896 17.0 131.044907 999.0 142.065308 41.0 143.044601 30.0 146.960495 18.0 147.286102 16.0 159.091507 101.0 161.055893 101.0 161.489899 14.0 203.062393 14.0 203.081696 521.0 215.617294 14.0 216.113602 325.0 228.113205 21.0 260.10379 455.0 272.104614 20.0 290.113892 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334248 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334248 SCANS=12709 57.0336 271.0 59.012699 535.0 71.012901 359.0 72.992104 999.0 73.028297 641.0 75.007797 340.0 83.048798 250.0 85.028297 522.0 87.007698 563.0 87.044197 208.0 89.023003 189.0 95.049103 267.0 97.028099 295.0 99.008003 207.0 99.044197 321.0 101.023201 361.0 107.049103 208.0 109.028999 204.0 111.044296 390.0 112.984497 215.0 113.023201 416.0 113.059998 203.0 116.927399 205.0 123.044098 325.0 124.039497 186.0 125.059898 193.0 137.060303 296.0 139.0392 231.0 149.060104 275.0 151.039398 223.0 161.060104 197.0 163.074799 196.0 173.096603 258.0 177.090393 205.0 181.087204 200.0 191.104202 215.0 201.091599 230.0 217.122803 202.0 225.733795 364.0 229.086899 192.0 231.102005 227.0 231.140701 196.0 247.098099 206.0 257.123199 214.0 277.110504 224.0 347.118591 196.0 379.140198 486.0 381.162109 258.0 425.109894 694.0 425.154694 737.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334249 PEPMASS=695.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 606.3243 Da; putative annotation: N/A; putative formula: C34H46N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334249 SCANS=12710 57.034 11.0 58.005299 27.0 59.010399 13.0 59.013199 196.0 71.013397 212.0 72.992798 48.0 78.958801 14.0 83.013496 18.0 85.029099 58.0 87.008598 15.0 89.0242 210.0 89.029602 17.0 95.013702 20.0 101.024399 96.0 113.024399 76.0 119.035103 53.0 149.046005 13.0 167.107697 120.0 179.056793 17.0 222.2117 11.0 347.171204 999.0 695.428772 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334250 PEPMASS=535.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 360.1007 Da; putative annotation: N/A; putative formula: C23H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334250 SCANS=12711 50.058102 25.0 51.004002 26.0 57.0331 32.0 59.012299 214.0 71.012299 167.0 75.007103 41.0 78.957397 30.0 82.114502 24.0 85.027901 238.0 87.007202 31.0 89.022797 117.0 92.926598 40.0 94.923698 52.0 95.012299 98.0 99.007202 75.0 99.213799 29.0 101.022903 44.0 103.001801 62.0 113.022598 706.0 113.905899 34.0 115.002296 30.0 117.017502 47.0 119.033798 38.0 129.017807 42.0 132.901703 28.0 134.045395 410.0 135.029495 121.0 135.0495 77.0 152.881195 34.0 157.011398 35.0 161.570099 27.0 175.022797 204.0 182.020004 102.0 197.043701 999.0 211.059799 31.0 220.274506 91.0 222.850601 31.0 239.014801 90.0 239.053604 135.0 267.071411 217.0 268.074097 120.0 288.986389 53.0 299.075409 32.0 302.016388 39.0 359.095612 399.0 366.907898 27.0 373.074799 318.0 535.127014 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334251 PEPMASS=583.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 414.1145 Da; putative annotation: N/A; putative formula: C15H22N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3299:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334251 SCANS=12712 103.998901 95.0 133.024704 109.0 151.038498 999.0 223.062897 459.0 255.084 138.0 273.080811 147.0 403.13269 256.0 537.164001 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334252 PEPMASS=375.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 46.0042 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3030:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334252 SCANS=12713 147.045807 170.0 149.062103 260.0 165.053894 259.0 166.054504 342.0 179.078903 227.0 208.072495 307.0 223.090302 100.0 329.141296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334253 PEPMASS=810.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.4009 Da; putative annotation: N/A; putative formula: C36H58NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334253 SCANS=12714 59.012798 134.0 68.297798 52.0 71.012802 69.0 89.0233 453.0 101.023399 93.0 113.023499 98.0 119.034103 148.0 143.033707 88.0 161.044907 107.0 162.076294 555.0 179.055405 999.0 225.061203 519.0 259.013702 52.0 313.045013 53.0 540.991089 60.0 641.263184 66.0 650.952271 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334254 PEPMASS=333.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.9979 Da; putative annotation: N/A; putative formula: C5H6N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334254 SCANS=12715 53.0392 39.0 57.326302 39.0 59.0135 102.0 71.013901 65.0 75.008499 85.0 81.774498 43.0 85.029503 252.0 85.111603 45.0 96.783096 49.0 98.3536 44.0 99.0084 81.0 101.059502 54.0 103.003601 83.0 110.037003 50.0 113.024399 999.0 117.018997 56.0 118.272499 54.0 129.019196 55.0 157.123398 905.0 175.024902 254.0 193.034897 105.0 212.715302 57.0 250.724197 49.0 253.180206 65.0 267.668915 67.0 299.165497 59.0 314.971802 120.0 332.997986 73.0 333.172394 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334255 PEPMASS=1097.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 936.4915 Da; putative annotation: N/A; putative formula: C42H68N10O14)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334255 SCANS=12716 55.017399 41.0 57.0331 33.0 59.012199 867.0 68.4739 17.0 69.033096 33.0 71.012299 999.0 72.991699 38.0 73.027901 673.0 75.007301 23.0 81.032997 53.0 81.443298 19.0 83.012299 146.0 85.028 521.0 87.0075 83.0 87.043701 32.0 89.023003 226.0 91.865601 66.0 95.012398 44.0 97.028198 80.0 99.007401 176.0 101.023003 932.0 101.841698 19.0 103.020798 17.0 103.038498 110.0 108.020203 85.0 109.028099 39.0 111.007401 26.0 112.9842 19.0 113.023102 545.0 115.038597 59.0 119.033897 35.0 125.0233 80.0 126.030899 151.0 127.038803 72.0 129.018204 42.0 131.033707 63.0 143.033707 132.0 145.049301 155.0 159.028793 128.0 161.044403 330.0 205.071899 49.0 317.604492 26.0 467.301208 33.0 519.409485 21.0 596.473816 22.0 613.358276 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334256 PEPMASS=723.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 544.2668 Da; putative annotation: N/A; putative formula: C28H28N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334256 SCANS=12717 51.4366 29.0 59.012402 420.0 61.310001 32.0 63.003201 32.0 71.012299 523.0 73.028 353.0 73.937698 29.0 74.369301 36.0 77.715202 33.0 85.027802 220.0 86.577103 38.0 86.636803 31.0 87.007599 81.0 89.022903 635.0 89.299004 29.0 90.086899 29.0 91.561096 31.0 93.033203 44.0 101.022903 999.0 112.984497 63.0 113.023003 414.0 114.441498 34.0 119.033501 269.0 127.038902 56.0 131.033401 152.0 143.033707 100.0 145.049301 313.0 159.029007 56.0 161.044296 819.0 179.054794 219.0 187.047897 35.0 221.066101 469.0 247.082199 287.0 338.996185 37.0 397.203613 247.0 409.196503 35.0 723.328613 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334257 PEPMASS=643.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 438.1657 Da; putative annotation: N/A; putative formula: C22H34N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334257 SCANS=12718 91.864502 12.0 119.049103 25.0 133.064499 15.0 145.028198 31.0 159.044296 55.0 161.059692 263.0 163.039001 93.0 185.021301 123.0 199.037003 36.0 205.050003 999.0 211.073593 76.0 227.032196 248.0 235.060806 81.0 257.042908 54.0 265.071686 40.0 287.053589 227.0 317.115692 87.0 329.064301 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334258 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 360.0859 Da; putative annotation: N/A; putative formula: C19H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B4:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334258 SCANS=12719 50.197701 93.0 55.996399 84.0 59.014198 425.0 62.381302 78.0 66.682098 80.0 71.014099 461.0 73.0299 313.0 73.619698 82.0 83.014 127.0 83.627403 82.0 85.030098 145.0 87.009102 186.0 89.024696 672.0 97.030296 280.0 101.024803 839.0 113.024902 751.0 115.041199 123.0 119.0355 184.0 126.057098 105.0 127.040604 84.0 131.036407 158.0 143.035507 213.0 161.046295 999.0 161.752502 78.0 179.0569 604.0 221.067307 557.0 231.858307 82.0 341.112213 177.0 383.121704 831.0 425.132507 128.0 444.671997 107.0 539.12738 165.0 539.221375 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334259 PEPMASS=959.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 798.4045 Da; putative annotation: N/A; putative formula: C33H62N6O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:7315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334259 SCANS=12720 71.012199 975.0 72.991402 69.0 73.027702 259.0 83.012299 112.0 85.027802 333.0 87.007202 71.0 88.404099 42.0 89.022903 588.0 92.188797 61.0 92.193497 43.0 95.012497 83.0 99.007103 193.0 100.4617 36.0 101.022797 999.0 113.022797 801.0 119.033401 295.0 125.022903 37.0 129.447601 32.0 131.0336 41.0 143.033798 103.0 151.919098 35.0 159.028702 111.0 161.044006 580.0 165.8573 34.0 179.054901 58.0 198.214294 35.0 381.228302 66.0 387.2034 321.0 399.238892 257.0 483.034607 41.0 814.119507 50.0 827.41748 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334260 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 310.1054 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334260 SCANS=12721 50.269798 15.0 51.358002 14.0 51.698502 12.0 55.6255 15.0 61.987 191.0 63.022701 21.0 63.310799 15.0 65.0019 123.0 74.269402 17.0 76.0345 17.0 83.012398 62.0 92.177902 91.0 102.535202 21.0 106.1819 19.0 107.012703 194.0 121.942398 24.0 124.015198 37.0 125.0233 180.0 129.974701 43.0 137.0233 37.0 146.965302 34.0 149.0233 23.0 150.031097 485.0 151.002502 999.0 151.034195 31.0 152.005493 46.0 159.955307 19.0 165.019699 24.0 165.054596 184.0 169.012894 56.0 177.018295 63.0 191.034103 46.0 191.946793 36.0 220.826797 19.0 272.211487 23.0 302.040894 19.0 305.007904 21.0 313.055908 107.0 317.066406 509.0 318.070007 61.0 479.121307 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334261 PEPMASS=855.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (delta mass: 428.1482 Da; putative annotation: N/A; putative formula: C24H20N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8338:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334261 SCANS=12722 71.014 12.0 89.025299 18.0 99.045303 240.0 100.046303 11.0 101.026398 80.0 113.025497 105.0 119.035103 45.0 125.024803 839.0 126.026497 13.0 131.037506 44.0 141.055405 17.0 143.035599 106.0 147.029907 17.0 149.045105 85.0 153.055695 17.0 161.045807 240.0 179.056702 273.0 189.076706 24.0 203.059494 18.0 221.066605 122.0 283.118286 108.0 325.127686 328.0 326.134613 18.0 365.162292 72.0 383.170807 38.0 427.162201 999.0 428.165009 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334262 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 220.0945 Da; putative annotation: N/A; putative formula: C9H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12a:scan:4867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334262 SCANS=12723 53.899101 15.0 58.004398 63.0 59.012199 507.0 59.0867 13.0 63.791901 14.0 71.012199 458.0 71.016197 23.0 72.991501 80.0 73.027901 20.0 80.964302 16.0 85.027702 111.0 87.007301 28.0 89.017197 30.0 89.022797 629.0 95.012398 33.0 101.022797 489.0 101.029602 27.0 101.059402 18.0 101.294296 18.0 113.022903 232.0 119.033501 374.0 128.034103 35.0 129.018295 52.0 129.054199 166.0 131.033798 32.0 143.0336 31.0 146.080994 31.0 147.065002 117.0 161.044403 29.0 179.054901 23.0 268.79129 18.0 289.717896 17.0 309.081696 33.0 309.118896 999.0 309.155914 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334263 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 44.027 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C9:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334263 SCANS=12724 59.013199 602.0 71.013298 384.0 72.9925 57.0 73.029099 42.0 78.352402 36.0 80.546402 36.0 82.841301 33.0 83.013496 113.0 83.049599 304.0 84.053398 78.0 85.029198 80.0 87.008499 118.0 89.024002 696.0 90.027702 91.0 101.0242 225.0 102.027496 48.0 113.024498 205.0 114.028099 48.0 119.034698 286.0 125.097801 81.0 144.038193 47.0 148.471207 44.0 179.056595 138.0 185.117599 40.0 187.098099 141.0 189.0923 671.0 190.095596 619.0 219.580704 46.0 277.126709 56.0 295.134094 577.0 296.138 999.0 313.144714 479.0 357.135498 298.0 357.173615 95.0 394.156097 54.0 475.197693 855.0 519.224976 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334264 PEPMASS=377.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 198.2002 Da; putative annotation: N/A; putative formula: C13H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:10909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334264 SCANS=12725 51.5611 62.0 59.0126 480.0 66.756203 814.0 66.758102 281.0 71.012703 574.0 73.028198 651.0 77.519798 60.0 78.805702 61.0 79.078003 72.0 83.012802 75.0 89.0233 944.0 92.787697 65.0 95.397499 63.0 97.028503 445.0 99.498199 71.0 100.732002 68.0 101.023399 999.0 113.023499 502.0 115.039299 91.0 119.034203 165.0 125.023598 100.0 128.016602 72.0 136.419098 60.0 143.034302 268.0 161.044907 570.0 179.055603 600.0 179.752396 64.0 180.013199 62.0 180.420593 74.0 182.7388 62.0 187.408295 64.0 227.514297 65.0 237.617996 75.0 252.663193 73.0 264.23349 75.0 294.859009 64.0 375.172913 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334265 PEPMASS=337.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 117.0804 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334265 SCANS=12726 59.012402 404.0 71.012299 42.0 72.991699 10.0 80.963699 66.0 83.012497 27.0 87.007599 11.0 89.023003 217.0 100.039101 299.0 101.023102 424.0 114.055 18.0 116.070503 999.0 119.033798 458.0 124.005898 11.0 142.050003 41.0 247.040604 40.0 337.072388 312.0 337.105408 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334266 PEPMASS=381.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 235.0328 Da; putative annotation: N/A; putative formula: C7H9NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:5919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334266 SCANS=12727 57.702702 11.0 61.276501 12.0 70.028297 50.0 74.0233 165.0 79.208298 13.0 84.0439 32.0 84.1241 15.0 98.023102 29.0 104.033798 273.0 116.033699 162.0 146.044693 999.0 190.034698 115.0 200.786499 14.0 215.203506 15.0 252.585098 13.0 325.934692 18.0 351.752411 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334267 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 35.0277 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334267 SCANS=12728 58.030201 33.0 71.023499 83.0 74.025703 38.0 83.026199 104.0 84.009499 40.0 88.040901 275.0 96.008598 69.0 96.015503 21.0 96.045799 69.0 98.026497 11.0 102.056099 99.0 109.041702 23.0 110.027199 80.0 112.039597 17.0 113.036697 313.0 113.070702 23.0 114.020401 116.0 127.051598 154.0 128.036697 392.0 131.047897 212.0 137.071701 51.0 145.065399 26.0 146.045502 165.0 181.061707 132.0 199.070297 162.0 225.051895 999.0 242.078903 237.0 243.063599 68.0 260.074799 35.0 260.093903 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334268 PEPMASS=281.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 59.9569 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:4869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334268 SCANS=12729 52.9664 23.0 57.034801 24.0 69.034698 189.0 71.0504 415.0 76.959198 376.0 80.917198 33.0 100.934097 39.0 121.029602 144.0 133.022003 558.0 134.037994 90.0 147.009399 74.0 149.098007 125.0 177.092407 186.0 180.985992 53.0 193.994202 29.0 203.302505 18.0 221.082596 999.0 222.587906 19.0 223.0867 28.0 234.934998 20.0 237.153702 25.0 237.186905 29.0 280.854706 44.0 281.036011 37.0 281.104797 40.0 281.140015 55.0 281.17749 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334269 PEPMASS=281.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 102.0677 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334269 SCANS=12730 54.167801 15.0 54.678101 17.0 55.103699 21.0 56.350899 18.0 58.005501 32.0 59.013199 174.0 60.262001 15.0 68.3666 18.0 69.459503 18.0 71.013298 365.0 72.992699 58.0 73.0289 73.0 75.008499 22.0 75.226898 21.0 83.013397 38.0 85.0289 113.0 87.0084 81.0 89.024101 491.0 93.034401 338.0 99.009003 46.0 101.024498 537.0 104.652603 20.0 113.024498 280.0 119.034897 249.0 119.049896 57.0 119.071198 61.0 125.025002 25.0 129.419296 19.0 131.035202 41.0 133.050598 999.0 137.943497 21.0 143.034897 38.0 147.030899 26.0 157.066696 31.0 159.030106 48.0 161.045502 322.0 161.058395 38.0 175.076202 20.0 179.056198 77.0 179.977203 23.0 193.3255 23.0 219.066498 237.0 244.808594 23.0 280.98291 198.0 281.088715 149.0 281.123901 672.0 281.248108 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334270 PEPMASS=391.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CORTICOSTERONE (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P7_G1-G12_NEG:scan:4775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334270 SCANS=12731 55.1707 19.0 55.371601 22.0 67.278099 23.0 70.378304 26.0 72.846199 20.0 79.640198 20.0 80.324699 22.0 82.586899 23.0 84.423897 23.0 91.393501 20.0 95.975998 22.0 95.979599 23.0 96.978401 21.0 98.521103 22.0 114.016098 22.0 117.570297 21.0 123.080902 234.0 141.122803 24.0 142.513199 21.0 148.460907 21.0 173.520401 60.0 176.942398 23.0 189.092499 131.0 208.161499 21.0 232.333496 21.0 241.158905 999.0 242.163895 128.0 248.394501 21.0 267.176086 26.0 296.142212 28.0 299.202606 26.0 309.186005 45.0 311.165314 48.0 315.197693 96.0 325.179993 21.0 327.195312 444.0 328.202087 38.0 340.822815 24.0 345.205811 334.0 346.211792 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334271 PEPMASS=719.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 540.3304 Da; putative annotation: N/A; putative formula: C32H49N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334271 SCANS=12732 57.371601 85.0 59.013 999.0 71.0131 780.0 73.028702 92.0 85.028999 159.0 87.007896 113.0 89.023697 516.0 97.885498 92.0 101.023903 670.0 113.024399 368.0 113.031898 84.0 119.034798 400.0 125.0243 95.0 150.554901 101.0 179.055893 298.0 211.216599 105.0 221.066101 136.0 221.665695 80.0 229.757996 97.0 281.622894 105.0 337.233002 99.0 404.594391 109.0 587.513184 99.0 699.376221 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334272 PEPMASS=667.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 345.0323 Da; putative annotation: N/A; putative formula: C17H7N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_F1-F12_NEG:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334272 SCANS=12733 51.5313 16.0 52.685299 19.0 72.128403 18.0 78.958603 184.0 96.969597 103.0 98.573502 17.0 110.035797 21.0 129.647995 19.0 173.518005 133.0 173.527496 168.0 188.579498 16.0 211.000504 999.0 252.699203 17.0 322.043915 231.0 410.123596 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334273 PEPMASS=470.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 291.1217 Da; putative annotation: N/A; putative formula: C14H17N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334273 SCANS=12734 88.043503 16.0 97.038399 17.0 112.054001 49.0 115.056198 37.0 130.061996 250.0 154.019302 29.0 164.070496 74.0 177.097702 46.0 203.083496 25.0 221.090195 77.0 225.157196 26.0 234.124298 102.0 242.181107 27.0 278.117493 164.0 290.12561 20.0 306.0979 41.0 308.106293 51.0 308.125305 340.0 320.135193 41.0 332.122803 95.0 339.254913 11.0 344.125702 86.0 350.136688 173.0 358.195496 11.0 362.139587 143.0 380.149506 999.0 380.650208 45.0 392.156586 34.0 404.126495 23.0 410.154388 18.0 440.242889 170.0 440.264496 36.0 452.174408 49.0 470.14209 63.0 470.172211 100.0 470.234192 50.0 470.264893 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334274 PEPMASS=495.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 301.9911 Da; putative annotation: N/A; putative formula: C10H6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC51:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334274 SCANS=12735 56.386799 47.0 57.444801 50.0 59.012199 259.0 59.285099 53.0 61.854599 54.0 65.633797 60.0 71.012299 157.0 71.9422 66.0 72.991402 397.0 73.027603 77.0 75.007103 67.0 81.172096 57.0 85.027802 356.0 85.512001 60.0 89.023003 97.0 91.904503 196.0 91.909599 70.0 92.9263 124.0 93.5364 64.0 94.418602 74.0 98.0522 61.0 101.023003 95.0 103.0019 140.0 110.841499 77.0 113.023102 752.0 128.892197 86.0 130.888702 81.0 143.237198 69.0 144.868393 116.0 151.647507 72.0 159.835999 57.0 175.0242 120.0 193.035004 576.0 200.6586 64.0 220.853394 118.0 222.850693 502.0 299.976593 278.0 300.983612 124.0 318.993408 358.0 458.130188 160.0 459.130707 131.0 494.107605 393.0 495.027191 999.0 495.105408 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334275 PEPMASS=1187.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385434-02!8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1586 Da; putative annotation: N/A; putative formula: C32H28N4O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_RA11_01_3157:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334275 SCANS=12736 118.827003 20.0 122.069099 20.0 131.010193 19.0 159.0457 16.0 180.447205 27.0 209.056793 20.0 211.007599 27.0 220.423294 20.0 249.057602 14.0 267.021606 19.0 267.066193 13.0 269.044006 191.0 270.046906 63.0 281.046112 65.0 283.061401 66.0 283.756989 15.0 293.045807 999.0 294.0495 154.0 297.993805 17.0 311.053986 358.0 312.065094 18.0 313.059296 20.0 314.045685 83.0 322.069214 18.0 323.0578 19.0 335.060913 50.0 341.065002 21.0 353.076294 21.0 355.07959 15.0 368.091003 25.0 378.235901 19.0 413.088287 339.0 414.091003 48.0 457.097992 25.0 473.1026 38.0 588.046387 15.0 593.151184 614.0 594.15802 112.0 594.459473 15.0 595.167725 22.0 595.205078 20.0 741.019409 17.0 1151.298096 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334276 PEPMASS=1895.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00678 PI 34:1 (delta mass: 1059.6317 Da; putative annotation: N/A; putative formula: C64H77N13O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334276 SCANS=12737 152.993896 34.0 222.999496 45.0 241.009995 169.0 255.230896 129.0 259.020996 11.0 281.246399 220.0 297.036285 25.0 417.23819 147.0 553.272583 21.0 579.289185 126.0 597.296326 29.0 726.632874 11.0 833.504517 14.0 834.51593 16.0 835.528625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334277 PEPMASS=274.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 111.9768 Da; putative annotation: N/A; putative formula: C8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Pulled_Sample_QC_180228023327:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334277 SCANS=12738 119.0495 11.0 120.045303 12.0 144.045197 16.0 147.032898 68.0 160.040497 169.0 162.056 999.0 181.897202 11.0 182.021698 13.0 188.035599 68.0 206.0457 520.0 228.027603 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334278 PEPMASS=181.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 20.0064 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334278 SCANS=12739 55.018002 22.0 57.033699 17.0 59.013 74.0 71.0131 231.0 73.028801 170.0 75.008102 10.0 83.013298 25.0 85.0289 96.0 87.008301 113.0 89.023903 11.0 95.013397 15.0 96.975899 11.0 97.029297 11.0 98.971703 12.0 99.008499 36.0 101.024101 304.0 113.024399 89.0 143.034897 11.0 159.029907 74.0 161.045502 999.0 177.040405 18.0 179.056107 42.0 181.051804 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334279 PEPMASS=324.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dinoseb (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:8419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334279 SCANS=12740 52.202301 82.0 61.987701 114.0 66.598602 90.0 71.505898 80.0 75.1073 79.0 81.917099 84.0 87.650803 93.0 151.076401 164.0 173.024994 83.0 176.035004 139.0 178.051498 136.0 180.030304 96.0 192.066696 395.0 193.025803 999.0 194.045898 679.0 207.041504 615.0 209.021606 122.0 239.067596 258.0 241.043396 92.0 268.155396 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334280 PEPMASS=456.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 291.0966 Da; putative annotation: N/A; putative formula: C12H13N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334280 SCANS=12741 59.013699 184.0 71.013901 107.0 72.993202 118.0 75.008904 999.0 76.012199 15.0 85.0298 12.0 87.009201 20.0 89.024803 11.0 90.694199 10.0 129.020294 48.0 147.031296 48.0 165.041199 617.0 166.044296 40.0 181.504898 12.0 332.451813 12.0 387.856689 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334281 PEPMASS=337.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 144.0412 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:4115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334281 SCANS=12742 50.514301 35.0 51.821098 41.0 52.037201 45.0 52.881802 39.0 53.108799 36.0 57.793301 40.0 63.188099 43.0 71.014099 82.0 72.993401 226.0 73.029602 62.0 73.996696 44.0 75.5952 46.0 76.422798 37.0 79.656601 39.0 80.171898 38.0 85.029602 150.0 85.246803 44.0 86.033203 80.0 89.024597 72.0 89.328598 44.0 95.014099 70.0 96.960403 42.0 97.5784 40.0 101.024696 99.0 103.004204 68.0 104.759499 37.0 108.107903 37.0 109.340202 40.0 113.025002 441.0 114.028297 230.0 118.352798 39.0 131.035507 134.0 132.038895 88.0 163.025208 47.0 173.473907 99.0 175.025604 81.0 193.036697 999.0 194.039993 710.0 199.201401 40.0 262.029999 47.0 337.099487 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334282 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 74.0001 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_69_EMR_04_52_JC_Hilic_neg-EMR_04_52_JC:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334282 SCANS=12743 43.0173 266.0 71.013802 546.0 72.987801 208.0 91.017601 309.0 115.000603 391.0 115.004898 999.0 143.0495 194.0 163.000702 207.0 189.040405 334.0 206.992798 233.0 207.017807 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334283 PEPMASS=505.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 162.1981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334283 SCANS=12744 71.013298 35.0 85.028999 15.0 87.008499 27.0 92.068398 10.0 101.0242 15.0 108.021797 16.0 109.029503 47.0 113.024498 11.0 117.055702 28.0 123.008598 49.0 123.045197 14.0 124.016296 35.0 134.037598 27.0 136.016602 593.0 137.024399 83.0 148.052795 18.0 149.060699 33.0 151.0401 534.0 160.052704 17.0 161.045898 12.0 163.075897 12.0 164.048294 11.0 165.055801 43.0 173.060303 15.0 175.076294 86.0 176.084396 44.0 191.071304 23.0 233.192001 10.0 280.074402 23.0 295.098114 50.0 310.121399 20.0 325.144012 14.0 328.131805 24.0 343.154999 999.0 367.299805 13.0 383.332886 11.0 385.310211 23.0 459.346802 15.0 505.35321 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334284 PEPMASS=505.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenethyl sophoroside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334284 SCANS=12745 59.013199 86.0 71.013298 135.0 72.992599 12.0 73.028999 15.0 85.029099 16.0 87.008301 18.0 89.024101 267.0 101.024399 178.0 113.024498 79.0 119.035004 123.0 125.0243 11.0 131.035004 34.0 143.034805 37.0 161.045593 107.0 179.056107 413.0 221.066406 93.0 445.171387 999.0 505.134094 11.0 505.193909 11.0 505.319092 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334285 PEPMASS=328.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 179.937 Da; putative annotation: N/A; putative formula: C4H4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E9:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334285 SCANS=12746 57.033798 11.0 59.0131 516.0 71.013199 216.0 72.9925 54.0 73.0289 46.0 75.008202 407.0 83.013496 17.0 83.049698 11.0 85.0289 60.0 87.008499 41.0 87.044701 36.0 89.024002 106.0 99.008598 16.0 101.0242 63.0 101.0606 31.0 103.039803 56.0 105.019203 28.0 108.021599 13.0 111.008698 16.0 113.024498 32.0 115.003601 99.0 117.019302 11.0 119.035004 58.0 123.045502 21.0 129.019608 64.0 129.056 28.0 131.035294 37.0 133.014099 20.0 145.050903 36.0 147.029999 359.0 147.066299 999.0 149.045502 331.0 149.070908 11.0 151.003998 15.0 151.061707 22.0 159.0298 118.0 163.0616 11.0 167.034698 80.0 177.040695 110.0 181.072098 72.0 277.152802 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334286 PEPMASS=753.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 574.4601 Da; putative annotation: N/A; putative formula: C29H62N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334286 SCANS=12747 59.012798 999.0 68.994698 486.0 70.610001 75.0 71.012703 621.0 75.007698 208.0 82.020599 85.0 85.028503 317.0 87.007401 125.0 89.0233 579.0 91.742897 90.0 94.371902 75.0 97.615501 86.0 99.0075 109.0 101.023804 414.0 112.984901 624.0 113.023598 503.0 119.033699 378.0 161.044907 111.0 179.055496 225.0 220.315399 178.0 220.337906 194.0 241.217896 458.0 253.217697 120.0 254.987595 100.0 255.2314 172.0 279.233002 161.0 309.263794 86.0 322.274506 95.0 463.497711 94.0 593.808777 94.0 708.506287 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334287 PEPMASS=357.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE45:scan:3999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334287 SCANS=12748 69.034103 420.0 70.587097 42.0 71.049797 999.0 73.499001 34.0 84.990303 178.0 91.375999 33.0 112.985298 55.0 121.029297 401.0 126.626099 36.0 134.037094 233.0 141.053696 40.0 147.008698 126.0 149.096802 176.0 161.284393 34.0 170.561493 32.0 175.076294 35.0 177.091797 156.0 203.941193 33.0 208.523193 122.0 211.031693 38.0 221.081604 331.0 236.439606 32.0 306.414612 37.0 357.194305 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334288 PEPMASS=678.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 372.1355 Da; putative annotation: N/A; putative formula: C16H24N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11082018-3:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334288 SCANS=12749 58.039299 23.0 99.056 23.0 128.037598 114.0 134.061798 45.0 135.059006 23.0 143.050201 204.0 145.066498 23.0 148.086395 23.0 152.072601 23.0 160.003601 91.0 167.039795 45.0 177.037399 45.0 179.056595 68.0 180.064896 45.0 185.054398 23.0 197.063004 45.0 210.091003 68.0 224.218201 45.0 224.427597 68.0 225.106903 23.0 226.759903 68.0 226.9767 45.0 227.227798 45.0 228.615204 45.0 228.822296 45.0 231.048492 23.0 254.078903 114.0 272.093994 136.0 273.089203 23.0 281.118713 45.0 288.067688 68.0 305.110687 45.0 306.080505 999.0 309.135712 23.0 327.129303 159.0 371.122498 91.0 678.223877 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334289 PEPMASS=655.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 476.346 Da; putative annotation: N/A; putative formula: C24H48N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096873_n:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334289 SCANS=12750 53.7085 76.0 54.543999 68.0 59.012402 366.0 59.461899 82.0 60.577099 71.0 71.012398 434.0 83.048599 104.0 89.022903 563.0 101.023003 200.0 113.022903 225.0 119.033699 118.0 119.336098 100.0 125.095596 579.0 137.095993 154.0 155.106705 150.0 161.045197 104.0 162.5159 106.0 171.101593 541.0 174.954895 103.0 179.055496 214.0 187.097595 310.0 201.113602 113.0 209.117996 999.0 282.952301 140.0 329.234406 115.0 355.661102 94.0 511.63269 113.0 606.071472 126.0 630.002686 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334290 PEPMASS=667.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 488.3553 Da; putative annotation: N/A; putative formula: C36H44N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098421_n:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334290 SCANS=12751 54.045502 190.0 59.012402 840.0 59.511299 183.0 61.4291 201.0 71.012299 643.0 85.028 233.0 85.565804 202.0 89.023003 862.0 91.899597 389.0 99.624702 259.0 101.023102 415.0 113.022903 302.0 119.0336 397.0 125.095901 341.0 130.706207 225.0 137.047195 231.0 142.753098 245.0 158.404694 202.0 169.085403 286.0 171.102097 423.0 173.081696 266.0 179.055801 565.0 187.096893 365.0 191.068802 616.0 205.473297 219.0 265.148895 999.0 311.170593 591.0 315.254395 429.0 430.98111 265.0 444.594788 279.0 516.538086 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334291 PEPMASS=199.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 20.006 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E2_4:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334291 SCANS=12752 59.013199 48.0 69.034103 16.0 71.013397 64.0 73.029099 21.0 83.013496 15.0 85.029198 43.0 87.008499 218.0 89.0243 12.0 97.029297 24.0 99.008598 62.0 101.0243 19.0 117.019402 45.0 125.024498 31.0 141.019302 21.0 159.029694 24.0 161.045395 190.0 177.0401 17.0 179.056 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334292 PEPMASS=329.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 162.0429 Da; putative annotation: N/A; putative formula: C8H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC4_neg:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334292 SCANS=12753 83.012398 102.0 99.009598 75.0 101.023598 237.0 108.022797 297.0 109.025703 87.0 113.0242 130.0 122.037598 443.0 123.0084 100.0 123.045197 999.0 124.017998 82.0 124.047203 135.0 125.026001 165.0 125.050499 70.0 152.0121 138.0 165.076599 83.0 167.035797 207.0 168.007797 169.0 237.095306 71.0 281.249908 366.0 283.264099 284.0 284.270905 93.0 313.056091 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334293 PEPMASS=479.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 298.1774 Da; putative annotation: N/A; putative formula: C16H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334293 SCANS=12754 53.251999 29.0 55.018101 27.0 57.033798 45.0 58.005199 16.0 59.013 761.0 69.033798 65.0 71.0131 321.0 71.0495 17.0 72.992401 61.0 73.028801 444.0 75.008301 19.0 81.033997 35.0 83.013298 30.0 83.0495 31.0 85.0289 295.0 86.000397 128.0 87.008202 354.0 87.044601 161.0 89.023903 179.0 97.029099 20.0 99.008301 36.0 99.044899 42.0 101.024002 222.0 103.039703 184.0 109.029503 38.0 113.0242 74.0 115.039803 416.0 119.034698 82.0 125.024498 22.0 127.039803 142.0 131.034698 452.0 143.026093 10.0 143.034698 595.0 145.0504 294.0 161.045593 13.0 163.061096 599.0 169.123199 403.0 179.056107 10.0 205.071594 999.0 247.082199 120.0 291.108307 16.0 309.119385 12.0 469.190704 20.0 479.249298 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334294 PEPMASS=175.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 86.0724 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334294 SCANS=12755 55.017502 31.0 57.033199 239.0 59.009499 55.0 59.012501 999.0 65.297699 30.0 68.996696 32.0 71.012398 416.0 71.048897 85.0 71.3713 33.0 72.991699 276.0 73.028198 86.0 75.007202 242.0 76.049301 31.0 78.957802 69.0 83.0121 32.0 85.028099 838.0 85.064499 48.0 87.007401 161.0 87.473503 33.0 88.470703 34.0 89.023003 143.0 95.012604 128.0 99.007202 196.0 103.002403 48.0 113.022903 256.0 115.002502 35.0 117.017899 113.0 129.018204 62.0 129.090302 62.0 136.528198 34.0 153.847702 33.0 154.991806 115.0 156.942795 69.0 157.086105 61.0 175.000198 64.0 175.096695 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334295 PEPMASS=273.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,3-DIHYDROXYBENZOIC ACID"" (delta mass: 120.0206 Da; putative annotation: Salicylic acid - 40.0 eV; putative formula: C7H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334295 SCANS=12756 52.670898 21.0 55.5037 22.0 55.577999 22.0 69.436302 22.0 75.085899 29.0 80.483498 26.0 82.082001 22.0 82.482399 23.0 85.028 27.0 87.037102 24.0 91.7967 35.0 91.801598 39.0 92.993896 29.0 104.155197 26.0 109.028397 35.0 137.023193 370.0 155.049805 32.0 156.316101 25.0 158.035599 59.0 159.043503 118.0 172.051193 32.0 173.060104 178.0 182.103394 32.0 183.044098 200.0 185.059906 54.0 186.033096 32.0 187.039307 74.0 199.0392 33.0 201.054901 140.0 211.039307 580.0 212.047195 312.0 216.786499 23.0 217.014496 79.0 227.034103 66.0 228.042297 441.0 229.050003 999.0 229.072906 42.0 245.009094 59.0 273.0047 70.0 273.040314 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334296 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.1729 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334296 SCANS=12757 55.415401 55.0 57.071899 62.0 57.290901 57.0 59.012402 301.0 60.4977 53.0 71.012299 786.0 73.028 194.0 85.028099 280.0 89.023003 532.0 95.280899 56.0 99.007301 83.0 99.0438 123.0 101.023003 657.0 113.023102 546.0 113.059196 107.0 119.034103 193.0 159.029205 132.0 161.044693 999.0 179.055405 101.0 203.128494 181.0 267.066803 127.0 271.117401 146.0 288.902802 87.0 333.155487 438.0 338.881989 130.0 393.134399 67.0 429.211212 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334297 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 282.1105 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334297 SCANS=12758 71.0131 316.0 85.028702 92.0 89.023598 626.0 101.0233 261.0 113.023804 137.0 119.0494 125.0 125.023903 154.0 129.017899 76.0 131.034103 711.0 136.052094 101.0 149.044495 382.0 152.010193 81.0 173.529602 225.0 173.547699 963.0 177.258499 74.0 179.055603 81.0 191.054993 392.0 195.065201 734.0 311.104004 76.0 353.472595 78.0 431.154602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334298 PEPMASS=359.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 184.1094 Da; putative annotation: SEBACIC ACID; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334298 SCANS=12759 57.0331 115.0 59.012501 425.0 61.2234 51.0 63.7901 48.0 71.012398 224.0 73.9748 42.0 75.007202 137.0 85.027901 591.0 87.006798 73.0 89.023003 110.0 91.805603 56.0 95.012398 175.0 97.064598 144.0 99.007401 152.0 107.289101 53.0 113.022903 419.0 115.744598 46.0 117.017899 65.0 124.131798 56.0 134.947601 49.0 139.111496 905.0 166.819504 51.0 183.101593 999.0 268.862305 56.0 277.163605 150.0 282.763489 62.0 359.121002 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334299 PEPMASS=481.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 302.2094 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ2_neg_1:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334299 SCANS=12760 57.033699 38.0 59.012798 999.0 71.012901 632.0 73.028603 145.0 73.096199 35.0 83.012901 103.0 85.028397 199.0 87.007698 57.0 89.023399 718.0 95.012604 51.0 99.007698 93.0 101.016502 59.0 101.023499 866.0 113.023598 456.0 119.033897 269.0 132.913605 31.0 143.034805 80.0 161.046707 44.0 173.689301 34.0 179.054794 41.0 181.335297 31.0 185.095901 39.0 217.8526 146.0 217.879807 180.0 303.156097 64.0 319.211609 285.0 481.2659 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334300 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 386.1574 Da; putative annotation: 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose; putative formula: C18H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334300 SCANS=12761 58.005199 35.0 59.013199 619.0 69.034103 11.0 71.013397 589.0 72.992599 88.0 73.0289 63.0 83.013298 20.0 85.029198 92.0 86.000198 13.0 87.0084 101.0 89.0242 779.0 97.029297 12.0 101.024399 418.0 113.024498 85.0 119.034798 45.0 121.029404 13.0 131.035004 478.0 149.045502 999.0 161.045593 12.0 177.952194 11.0 191.056107 173.0 199.239807 10.0 248.901199 11.0 251.076904 28.0 281.088013 11.0 311.098907 21.0 415.160706 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334301 PEPMASS=288.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 67.538 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:6017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334301 SCANS=12762 69.0345 53.0 71.050102 92.0 79.957199 10.0 84.990303 13.0 96.959999 162.0 97.941002 10.0 121.029297 77.0 134.036896 30.0 136.985001 13.0 141.053207 51.0 149.097198 35.0 177.092194 100.0 204.9888 36.0 218.988693 42.0 220.983795 24.0 221.081894 539.0 221.098297 12.0 248.978699 119.0 268.985107 36.0 269.006989 32.0 287.980499 17.0 288.121613 149.0 288.227814 13.0 288.619904 999.0 288.992004 168.0 289.073303 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334302 PEPMASS=1325.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epicatechin gallate (delta mass: 884.1723 Da; putative annotation: N/A; putative formula: C48H32N6O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E7_GE7_01_3046:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334302 SCANS=12763 87.737801 18.0 123.039597 14.0 125.0242 131.0 126.026199 14.0 151.036697 48.0 159.045303 27.0 160.056107 23.0 161.024002 26.0 165.017105 27.0 167.950195 15.0 168.004898 27.0 169.012695 999.0 169.607605 11.0 170.015594 34.0 179.033401 13.0 201.057297 29.0 203.067001 25.0 205.059998 20.0 229.051895 15.0 230.026199 12.0 245.082901 48.0 271.06369 22.0 287.049286 14.0 289.069489 226.0 290.078705 50.0 315.040802 13.0 331.044403 50.0 413.086487 12.0 437.36911 10.0 441.081787 474.0 442.083008 96.0 443.078186 16.0 633.809082 27.0 883.183228 13.0 906.14502 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334303 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334303 SCANS=12764 50.403702 95.0 52.6185 85.0 57.033199 172.0 59.012501 698.0 69.033203 171.0 69.601097 324.0 71.012398 428.0 72.991699 97.0 73.028099 159.0 75.007401 197.0 82.5401 84.0 83.049004 102.0 85.028603 101.0 87.0438 372.0 89.023399 169.0 96.780701 108.0 99.043602 174.0 101.022903 193.0 113.023102 95.0 131.033493 257.0 140.133194 83.0 149.703903 79.0 153.054504 160.0 199.3405 78.0 214.913696 112.0 215.091995 109.0 233.066299 999.0 233.102005 513.0 233.154205 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334304 PEPMASS=232.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 53.0272 Da; putative annotation: N/A; putative formula: C3H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334304 SCANS=12765 56.070599 17.0 57.033501 84.0 59.012798 128.0 68.854401 14.0 70.474602 13.0 71.012901 129.0 72.991997 24.0 73.028297 40.0 79.909798 16.0 80.725899 17.0 83.012802 37.0 85.028603 74.0 87.007797 85.0 89.016899 28.0 89.023399 999.0 89.028702 12.0 89.029999 21.0 97.028503 19.0 99.043999 125.0 101.023399 163.0 113.023102 45.0 127.901299 16.0 129.018494 28.0 131.033798 68.0 142.050003 25.0 143.033905 35.0 143.053497 42.0 145.013504 244.0 147.0289 22.0 161.044693 215.0 171.029297 29.0 171.066498 32.0 173.045593 24.0 188.092102 22.0 189.112701 52.0 189.966904 23.0 197.0634 24.0 198.076508 18.0 198.782898 17.0 212.822998 17.0 215.055099 37.0 220.455399 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334305 PEPMASS=437.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305181 Harman (delta mass: 256.1057 Da; putative annotation: N/A; putative formula: C11H16N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D4:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334305 SCANS=12766 71.013397 78.0 96.772003 94.0 103.996399 79.0 120.627403 92.0 165.055298 166.0 166.063507 319.0 181.087097 999.0 194.520905 106.0 224.411896 99.0 326.807587 90.0 384.065887 83.0 434.886414 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334306 PEPMASS=506.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 124.0879 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:3967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334306 SCANS=12767 59.012299 114.0 60.965599 16.0 71.012199 103.0 73.013901 121.0 75.029404 167.0 87.302696 15.0 88.2743 17.0 89.022903 208.0 101.022697 40.0 112.5084 19.0 113.022797 85.0 119.033401 67.0 123.080704 999.0 143.034103 29.0 161.044403 37.0 179.055099 302.0 193.054703 18.0 197.751801 104.0 249.624405 18.0 301.496399 17.0 304.201691 21.0 360.958893 18.0 361.805511 18.0 406.316711 17.0 409.678009 18.0 460.741211 21.0 506.218994 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334307 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 224.1166 Da; putative annotation: N/A; putative formula: C11H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334307 SCANS=12768 54.426701 230.0 54.944 192.0 59.012798 820.0 61.9874 339.0 69.396103 186.0 71.012802 530.0 73.028397 254.0 74.023804 258.0 89.0233 999.0 101.0233 290.0 105.748299 199.0 111.068703 202.0 113.023399 282.0 128.034103 982.0 130.0867 727.0 197.3181 220.0 221.823807 272.0 241.118103 292.0 244.062393 553.0 255.171295 652.0 271.166412 321.0 298.200012 255.0 373.102386 295.0 373.161713 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334308 PEPMASS=421.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 242.0795 Da; putative annotation: N/A; putative formula: C12H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334308 SCANS=12769 59.0126 995.0 60.787498 114.0 71.012604 782.0 72.991699 288.0 73.028198 198.0 75.007401 292.0 77.374901 143.0 85.028198 404.0 89.023003 428.0 93.033096 277.0 95.049103 209.0 96.958801 139.0 101.023003 427.0 109.065102 186.0 113.023102 314.0 121.064499 999.0 137.022903 186.0 137.058594 158.0 147.0439 156.0 151.075607 178.0 153.054504 315.0 153.090393 191.0 165.054703 841.0 181.051193 148.0 181.070404 243.0 184.801193 120.0 195.065308 491.0 223.061493 142.0 227.055405 298.0 233.270401 127.0 239.056305 180.0 241.070602 321.0 259.082306 501.0 297.084686 155.0 371.097809 182.0 391.126312 141.0 403.07431 151.0 403.124786 476.0 421.084595 158.0 421.135406 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334309 PEPMASS=523.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 362.3029 Da; putative annotation: N/A; putative formula: C17H34N10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334309 SCANS=12770 52.106602 59.0 56.185001 57.0 59.0131 462.0 59.915901 50.0 64.038498 58.0 65.120598 51.0 71.013199 470.0 73.028801 192.0 78.385498 55.0 78.391602 204.0 78.396103 133.0 78.400497 86.0 83.013496 96.0 83.548401 58.0 85.029099 197.0 95.013702 97.0 99.0084 65.0 101.0243 999.0 113.024498 488.0 148.582596 57.0 161.045395 840.0 162.068802 59.0 193.610901 52.0 193.927704 59.0 199.922302 63.0 210.671402 54.0 313.543213 176.0 313.584808 256.0 313.616089 75.0 329.227814 56.0 477.343811 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334310 PEPMASS=527.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 366.2251 Da; putative annotation: N/A; putative formula: C17H34O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:10010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334310 SCANS=12771 53.505901 64.0 56.294201 76.0 57.5382 67.0 59.0131 280.0 59.695099 78.0 61.277199 69.0 62.0261 70.0 63.878201 67.0 64.794098 72.0 65.5429 63.0 71.013199 562.0 73.0289 339.0 77.679802 71.0 83.001099 66.0 83.013397 200.0 85.028999 342.0 88.353996 77.0 89.024101 162.0 90.531097 84.0 90.916496 70.0 91.914398 124.0 96.659401 72.0 99.008202 108.0 100.4011 88.0 101.024002 999.0 113.0243 381.0 119.034698 95.0 125.024498 73.0 159.029907 148.0 161.045105 404.0 169.014099 185.0 173.020996 81.0 193.9189 93.0 250.319504 92.0 299.991486 93.0 311.062592 94.0 331.155609 268.0 335.207397 931.0 336.2117 244.0 407.075012 98.0 440.95459 88.0 481.263885 508.0 482.269012 285.0 492.359192 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334311 PEPMASS=146.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-8-ol (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1A:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334311 SCANS=12772 53.573299 104.0 57.693699 106.0 60.686699 110.0 92.050102 269.0 93.3172 103.0 105.214104 103.0 105.997002 107.0 118.029297 139.0 118.065697 240.0 121.150703 108.0 128.050293 132.0 131.037094 169.0 144.045303 999.0 146.024399 124.0 146.060699 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334312 PEPMASS=539.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097032_n:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334312 SCANS=12773 50.6628 74.0 51.130901 71.0 56.936901 91.0 56.9771 72.0 59.012402 181.0 71.849998 83.0 79.989601 94.0 87.043701 91.0 87.570396 82.0 88.712402 82.0 96.562897 86.0 149.059692 999.0 152.431702 88.0 163.076202 90.0 172.610703 87.0 207.102402 157.0 225.113403 547.0 313.144501 679.0 345.216003 98.0 356.843414 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334313 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 296.1263 Da; putative annotation: N/A; putative formula: C15H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334313 SCANS=12774 56.881599 122.0 59.012402 800.0 60.487 130.0 61.323299 122.0 62.958099 115.0 63.299599 121.0 64.084503 135.0 67.7938 143.0 71.012299 915.0 71.927803 133.0 73.027901 165.0 75.067596 136.0 76.616096 138.0 77.642403 162.0 85.028099 166.0 87.505798 147.0 89.022903 999.0 99.007202 482.0 99.043404 155.0 101.023003 820.0 113.023201 386.0 119.033798 171.0 123.367302 176.0 125.023201 205.0 146.960007 187.0 149.044205 170.0 151.075195 414.0 174.955307 587.0 181.507904 168.0 185.081207 180.0 211.185303 152.0 219.102097 384.0 258.851807 191.0 313.130493 745.0 315.042389 248.0 323.986908 149.0 397.091309 266.0 445.173615 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334314 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of QUINIC ACID (delta mass: 164.0472 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:5736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334314 SCANS=12775 52.465599 31.0 58.855499 33.0 59.013 57.0 59.026798 33.0 59.942402 29.0 60.618198 30.0 68.718201 34.0 69.653 33.0 73.652199 34.0 74.008598 33.0 75.008301 44.0 75.141701 31.0 85.0289 87.0 87.008102 50.0 93.033997 306.0 99.0084 42.0 101.0242 38.0 101.488998 37.0 103.6717 37.0 111.0448 49.0 117.332802 47.0 121.029297 300.0 129.019302 138.0 133.065399 41.0 135.045197 61.0 149.024704 81.0 149.061096 58.0 163.039993 65.0 165.055801 38.0 168.471695 41.0 173.045303 999.0 174.048492 74.0 177.055298 40.0 179.035004 127.0 181.050598 146.0 186.995499 53.0 191.0345 96.0 191.055893 811.0 192.059692 93.0 195.050797 961.0 235.024994 95.0 239.056793 51.0 301.541412 43.0 309.154999 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334315 PEPMASS=426.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 235.9786 Da; putative annotation: N/A; putative formula: C3H4N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334315 SCANS=12776 71.012604 38.0 85.028297 62.0 87.007599 186.0 87.924103 19.0 89.0233 32.0 99.0075 21.0 99.924698 59.0 101.023201 17.0 103.919098 105.0 104.927002 77.0 106.927696 17.0 111.007698 845.0 112.011299 43.0 113.0233 18.0 115.002602 67.0 115.919899 29.0 116.927696 15.0 119.033897 21.0 129.018204 60.0 130.997696 18.0 134.046204 16.0 156.958694 18.0 158.925293 12.0 158.937897 38.0 168.998703 16.0 172.9534 23.0 173.008408 83.0 179.055695 32.0 191.019196 999.0 192.022705 85.0 200.948105 16.0 213.000793 26.0 218.974396 43.0 218.989395 53.0 219.976593 16.0 232.989899 45.0 234.984695 52.0 237.000595 66.0 260.998505 22.0 277.996185 19.0 293.013489 66.0 294.015503 19.0 295.002289 31.0 322.002014 61.0 322.99649 53.0 324.977112 16.0 341.109985 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334316 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 287.1256 Da; putative annotation: N/A; putative formula: C17H22NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:6738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334316 SCANS=12777 88.041397 47.0 127.048302 70.0 128.037003 141.0 141.064697 44.0 183.005493 51.0 184.114395 17.0 241.134995 77.0 241.175995 19.0 325.168091 371.0 325.188507 999.0 326.172791 45.0 453.226196 80.0 612.297791 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334317 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334317 SCANS=12778 55.192799 146.0 59.013199 332.0 59.305698 160.0 60.701698 150.0 61.834702 136.0 71.013298 585.0 72.819901 154.0 85.028801 179.0 89.024002 855.0 92.071297 192.0 101.024399 591.0 111.719101 156.0 113.024902 450.0 119.034798 402.0 143.035004 204.0 145.029404 576.0 161.024399 352.0 161.0457 356.0 162.031906 387.0 177.055496 395.0 179.055695 999.0 180.043198 210.0 313.503815 175.0 353.152496 178.0 357.118896 768.0 375.129791 286.0 411.104095 852.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334318 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 374.1367 Da; putative annotation: N/A; putative formula: C15H19N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334318 SCANS=12779 59.013599 46.0 71.013702 56.0 72.992996 41.0 73.029404 19.0 75.008698 58.0 85.029503 69.0 87.008499 19.0 89.024498 49.0 95.013603 16.0 99.008904 34.0 101.024399 29.0 103.0037 54.0 113.024399 332.0 117.019302 20.0 129.019196 22.0 131.034897 35.0 143.035095 12.0 157.014099 19.0 158.037598 12.0 175.024796 49.0 193.0354 298.0 319.067902 52.0 337.042786 17.0 337.078003 999.0 567.17218 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334319 PEPMASS=837.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 658.3598 Da; putative annotation: N/A; putative formula: C30H58O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334319 SCANS=12780 59.013 772.0 71.0131 786.0 73.028801 204.0 83.0131 85.0 85.028801 286.0 87.008003 49.0 89.023697 659.0 95.013 79.0 95.5681 17.0 97.028801 46.0 99.008003 74.0 101.023697 841.0 108.224297 18.0 111.008102 51.0 113.023804 588.0 119.034302 362.0 125.023598 43.0 129.018799 82.0 131.034302 121.0 131.378006 19.0 132.649002 17.0 137.721695 17.0 140.3974 20.0 143.034393 89.0 159.029495 68.0 161.045197 279.0 179.055801 81.0 180.090393 18.0 211.317993 19.0 213.528305 19.0 221.066696 142.0 246.881897 19.0 303.513214 68.0 467.300995 194.0 629.356018 457.0 791.409973 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334320 PEPMASS=989.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.3921 Da; putative annotation: N/A; putative formula: C49H56N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334320 SCANS=12781 71.012703 352.0 73.028198 139.0 74.934898 41.0 76.588699 40.0 85.028297 68.0 87.0075 52.0 89.023201 304.0 90.291603 48.0 93.2939 52.0 93.768997 47.0 99.0075 67.0 101.023399 424.0 113.023201 238.0 119.033699 199.0 131.0336 77.0 138.291306 41.0 143.034195 97.0 156.763901 59.0 161.044296 203.0 179.055206 118.0 181.535202 52.0 198.242203 60.0 205.070999 48.0 217.473801 83.0 221.066101 166.0 233.339203 43.0 303.500702 100.0 329.233887 45.0 475.648285 60.0 483.296509 67.0 645.350586 247.0 788.981323 57.0 791.40802 154.0 807.396423 69.0 929.912415 50.0 948.69458 51.0 953.460327 999.0 989.42981 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334321 PEPMASS=645.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100998 Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Quer-3-Glc-7-Rha|SPECIES|quercetin-3-glucoside-7-rhamnoside|Quercetin-3-O-b-glucopyranosyl-7-O-a-rhamnopyranoside (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-1-451-4-R_IR02__077:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334321 SCANS=12782 51.4828 11.0 58.442101 12.0 76.806099 13.0 132.871307 14.0 271.0242 20.0 299.019592 342.0 300.027191 33.0 301.0354 175.0 323.407501 13.0 446.084991 197.0 447.095215 63.0 463.089111 30.0 609.146301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334322 PEPMASS=685.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 343.0312 Da; putative annotation: N/A; putative formula: C13H9N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix5_neg:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334322 SCANS=12783 82.6418 11.0 87.023102 10.0 91.274498 12.0 91.799698 10.0 97.9571 11.0 98.989601 43.0 99.997498 223.0 112.985802 22.0 122.036102 17.0 125.016502 91.0 127.163902 11.0 134.632401 11.0 151.516495 11.0 154.110504 10.0 165.071396 12.0 171.286697 10.0 180.024094 70.0 183.004501 21.0 208.736404 10.0 213.877594 11.0 216.001099 23.0 221.032501 10.0 232.718506 11.0 250.823105 12.0 263.843811 11.0 264.036987 38.0 276.658508 11.0 278.016602 13.0 278.986511 10.0 306.047913 100.0 314.305511 10.0 319.947113 11.0 342.024292 999.0 345.026001 11.0 352.983185 15.0 369.656494 13.0 371.862396 13.0 375.457489 10.0 380.997314 15.0 405.828888 11.0 466.056396 13.0 559.608826 12.0 576.920898 12.0 598.027222 12.0 617.89093 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334323 PEPMASS=903.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 736.2223 Da; putative annotation: N/A; putative formula: C35H44O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334323 SCANS=12784 81.033096 29.0 83.012398 43.0 109.028198 37.0 123.0439 234.0 124.047302 12.0 125.023201 302.0 126.026299 13.0 135.043793 22.0 149.023193 10.0 151.002502 16.0 167.033997 999.0 168.037399 67.0 179.034302 20.0 191.033707 16.0 227.071503 11.0 245.081802 25.0 271.061615 43.0 289.071808 913.0 290.075287 117.0 451.125214 51.0 452.126587 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334324 PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.9439 Da; putative annotation: N/A; putative formula: O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334324 SCANS=12785 59.012402 775.0 61.9869 447.0 71.012398 667.0 72.9916 267.0 73.028099 177.0 74.023102 93.0 75.007202 452.0 78.957497 373.0 85.008598 145.0 85.028 399.0 87.007202 538.0 88.038803 139.0 89.022797 886.0 92.926399 248.0 94.923401 183.0 95.012398 109.0 96.0075 122.0 96.958504 676.0 96.968002 340.0 99.007301 125.0 101.022903 501.0 103.001999 86.0 113.022903 999.0 113.033997 85.0 115.019096 129.0 119.033501 259.0 124.006104 358.0 124.989998 146.0 129.018295 185.0 130.049606 90.0 131.033493 121.0 132.029007 95.0 135.028397 238.0 154.061203 99.0 161.025101 98.0 161.044403 247.0 165.039505 130.0 179.056503 263.0 181.042007 100.0 187.042099 94.0 191.036102 100.0 193.034897 124.0 195.050598 113.0 205.0513 108.0 217.051193 91.0 221.065903 84.0 300.039398 91.0 339.073486 119.0 341.109314 112.0 353.09079 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334325 PEPMASS=301.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid CollisionEnergy:205060 (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334325 SCANS=12786 54.038601 24.0 56.790199 28.0 59.012501 38.0 69.033302 48.0 71.012398 55.0 95.012604 136.0 96.958801 60.0 97.028198 53.0 99.9244 27.0 100.224403 24.0 101.023003 47.0 101.306297 31.0 116.926804 32.0 120.025299 30.0 121.028 34.0 123.007202 858.0 124.015198 169.0 125.022903 560.0 125.031898 34.0 138.030594 332.0 139.038803 164.0 168.005005 233.0 169.012894 489.0 169.026398 45.0 181.049301 49.0 255.911301 36.0 301.05661 999.0 301.088989 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334326 PEPMASS=615.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 308.198 Da; putative annotation: N/A; putative formula: C18H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:11945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334326 SCANS=12787 55.621399 24.0 55.626202 31.0 60.509602 25.0 65.039001 102.0 71.049698 221.0 76.100098 29.0 78.911598 26.0 87.3731 27.0 89.031303 26.0 91.912804 55.0 97.065697 551.0 98.069099 42.0 109.532402 28.0 111.333801 29.0 112.985703 78.0 117.583397 31.0 119.086601 69.0 121.061501 48.0 121.065804 960.0 122.069199 78.0 125.0243 40.0 125.097099 429.0 134.5784 34.0 137.097107 53.0 141.128799 44.0 159.3284 29.0 168.0009 30.0 169.014206 77.0 171.102798 120.0 185.118103 955.0 185.126297 47.0 186.121597 79.0 209.118195 323.0 211.133804 410.0 235.133698 999.0 235.145706 46.0 236.137299 154.0 285.622314 32.0 289.181091 227.0 290.183594 52.0 291.197296 34.0 299.507599 29.0 307.191315 660.0 308.194 145.0 309.207214 154.0 326.431396 35.0 347.025513 32.0 440.2995 36.0 594.788513 42.0 607.464172 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334327 PEPMASS=613.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 301.9904 Da; putative annotation: N/A; putative formula: C15H12O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:9578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334327 SCANS=12788 50.821999 89.0 55.083302 83.0 59.1591 100.0 83.049797 647.0 91.913399 263.0 110.894203 105.0 112.109001 98.0 121.029404 480.0 123.008301 125.0 125.024399 211.0 125.216301 100.0 141.260605 100.0 147.045105 122.0 151.003601 184.0 169.014206 329.0 178.998596 134.0 187.921204 102.0 189.092102 999.0 205.086899 411.0 255.029297 179.0 269.827911 115.0 300.027191 950.0 301.033691 366.0 311.128815 617.0 312.131805 132.0 337.020294 117.0 539.588501 127.0 586.733215 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334328 PEPMASS=661.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 512.14 Da; putative annotation: N/A; putative formula: C21H28N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:12087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334328 SCANS=12789 51.005798 167.0 59.0131 490.0 67.7351 176.0 71.013199 918.0 80.103798 201.0 84.999901 197.0 85.028999 522.0 89.023903 999.0 91.914101 195.0 101.024101 751.0 112.985603 350.0 113.0242 530.0 117.121201 232.0 119.034698 426.0 124.882103 226.0 131.035202 471.0 149.045395 304.0 236.173203 233.0 285.330292 240.0 291.196594 687.0 292.199799 303.0 326.411987 234.0 331.839996 228.0 420.351013 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334329 PEPMASS=163.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S045:scan:10180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334329 SCANS=12790 106.026604 86.0 132.042999 21.0 133.013199 108.0 159.030899 306.0 160.040207 999.0 161.048203 73.0 162.057999 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334330 PEPMASS=246.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 35.8573 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334330 SCANS=12791 59.010601 30.0 59.013199 274.0 69.033997 28.0 71.013298 244.0 72.9925 44.0 73.029099 51.0 75.008301 72.0 78.958603 54.0 84.990196 118.0 85.029099 46.0 87.008499 71.0 87.044899 28.0 89.024101 135.0 89.925499 33.0 90.933296 89.0 96.960197 27.0 96.969498 308.0 97.029297 49.0 101.024399 352.0 105.019501 51.0 106.928497 133.0 106.980904 31.0 111.009003 26.0 113.024597 95.0 115.040001 36.0 116.949501 35.0 119.035004 237.0 122.975899 85.0 127.001404 165.0 130.964996 85.0 131.035202 73.0 139.001495 66.0 141.091904 33.0 142.966599 27.0 143.035004 29.0 149.045807 73.0 156.981903 39.0 158.959702 46.0 160.940002 108.0 165.041702 26.0 174.954697 30.0 179.056107 148.0 185.082001 38.0 193.072296 47.0 203.093094 33.0 211.082504 999.0 229.035202 33.0 229.069702 31.0 247.0457 59.0 247.082703 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334331 PEPMASS=402.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.7539 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:3157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334331 SCANS=12792 59.012402 215.0 60.015701 16.0 65.822601 11.0 71.012299 68.0 72.015602 18.0 87.007401 11.0 89.022797 229.0 90.026299 52.0 101.022903 73.0 102.026199 20.0 113.022697 58.0 114.026604 24.0 119.033501 95.0 120.036903 33.0 121.027901 48.0 123.043701 35.0 131.033493 18.0 132.037201 11.0 143.033997 40.0 144.037094 25.0 149.044495 15.0 161.0448 54.0 162.047699 44.0 179.055603 249.0 180.058594 178.0 181.059494 33.0 279.232208 45.0 280.226196 18.0 281.247803 47.0 299.200714 12.0 341.108093 195.0 342.111298 999.0 343.112793 263.0 402.272888 10.0 403.247894 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334332 PEPMASS=735.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334332 SCANS=12793 83.050102 70.0 101.024498 11.0 109.029503 41.0 111.045097 82.0 121.029503 677.0 121.033302 10.0 123.045197 122.0 137.024506 124.0 147.913101 16.0 147.922806 13.0 155.035095 122.0 173.045502 12.0 202.0504 15.0 202.078796 203.0 202.100998 19.0 299.077087 22.0 405.118988 44.0 423.130493 13.0 427.124908 29.0 445.135498 10.0 527.119324 11.0 527.156128 792.0 529.161682 15.0 533.167175 10.0 545.167114 12.0 551.177795 50.0 567.171875 77.0 583.16687 42.0 643.094971 35.0 689.098877 28.0 689.208374 999.0 735.216125 19.0 735.293213 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334333 PEPMASS=377.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334333 SCANS=12794 71.012001 298.0 71.101402 99.0 71.1772 79.0 71.259697 99.0 75.004898 99.0 78.959 827.0 79.121201 73.0 79.534302 79.0 89.024002 602.0 89.284897 79.0 97.128899 146.0 101.229599 86.0 101.285301 198.0 113.023903 324.0 118.795097 205.0 119.034897 992.0 120.0392 642.0 131.034897 238.0 143.0345 291.0 161.046005 761.0 161.062103 159.0 165.041306 225.0 179.057404 999.0 179.415894 93.0 340.962708 106.0 341.108093 748.0 341.398895 86.0 341.765594 271.0 377.089905 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334334 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_C5_250:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334334 SCANS=12795 50.398201 36.0 55.018002 79.0 56.222198 41.0 57.0336 60.0 59.012901 189.0 69.033798 87.0 69.895103 43.0 70.701401 46.0 71.013 999.0 73.028801 298.0 73.065903 46.0 78.005096 47.0 79.0672 45.0 82.120399 39.0 83.013199 286.0 85.0289 422.0 95.013496 86.0 99.008499 176.0 99.759903 43.0 101.023903 422.0 110.297501 41.0 113.0243 519.0 121.196404 48.0 122.969101 477.0 125.024399 80.0 131.315796 46.0 132.162796 57.0 155.194 50.0 159.029495 155.0 161.045105 686.0 164.957596 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334335 PEPMASS=319.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 230.0343 Da; putative annotation: N/A; putative formula: C9H11O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334335 SCANS=12796 55.3489 10.0 58.005299 40.0 59.010399 20.0 59.013199 249.0 71.013397 312.0 72.992699 69.0 83.013397 28.0 85.029198 64.0 87.008301 20.0 89.024101 210.0 93.034401 23.0 93.942596 12.0 95.013802 22.0 97.349899 11.0 101.024597 141.0 109.029297 27.0 113.024498 90.0 113.539398 12.0 119.035004 80.0 121.021599 11.0 121.029099 65.0 127.003403 28.0 139.003296 21.0 139.076706 104.0 157.014297 19.0 157.087097 15.0 161.024307 26.0 178.934006 12.0 199.559006 12.0 301.125885 14.0 319.139709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334336 PEPMASS=333.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5_neg:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334336 SCANS=12797 67.242996 57.0 98.955101 64.0 111.005898 73.0 133.064697 266.0 142.945999 94.0 152.045303 50.0 154.946396 117.0 170.940399 141.0 181.0867 89.0 198.936203 153.0 209.002304 104.0 218.176193 342.0 261.893188 87.0 269.155487 61.0 271.170593 325.0 291.158813 92.0 297.150299 77.0 303.270203 67.0 315.159912 999.0 316.163788 203.0 333.170685 294.0 333.20871 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334337 PEPMASS=491.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 342.1706 Da; putative annotation: N/A; putative formula: C19H18N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334337 SCANS=12798 59.014099 999.0 71.014 535.0 73.030098 86.0 85.0299 109.0 89.024803 986.0 101.024696 467.0 113.024597 109.0 124.077904 205.0 131.035599 216.0 149.046097 450.0 191.058304 251.0 241.089096 242.0 272.069885 686.0 287.088593 383.0 287.145203 457.0 491.151886 274.0 491.305603 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334338 PEPMASS=758.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 579.398 Da; putative annotation: N/A; putative formula: C42H49N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334338 SCANS=12799 59.0126 756.0 71.012604 501.0 73.028198 296.0 78.957703 134.0 79.956001 88.0 80.963799 129.0 83.012497 291.0 85.028198 238.0 87.007401 99.0 89.023102 613.0 97.028198 172.0 101.023102 795.0 112.039101 159.0 113.023102 508.0 119.033501 154.0 125.023102 80.0 131.033493 158.0 142.049698 194.0 143.033493 103.0 145.049393 89.0 154.049606 446.0 156.119003 53.0 161.044403 256.0 163.059906 131.0 179.055298 96.0 184.059998 56.0 202.070297 81.0 205.070404 999.0 206.074203 101.0 221.065598 93.0 233.065399 68.0 247.081406 77.0 281.247894 80.0 284.597107 64.0 302.647705 128.0 335.3302 149.0 336.333588 70.0 337.345001 77.0 350.235992 272.0 376.212708 56.0 381.334808 77.0 420.240112 73.0 436.37619 210.0 437.378906 136.0 438.393402 79.0 510.181305 249.0 570.200073 230.0 644.476379 132.0 757.510315 61.0 758.518372 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334339 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 281.9377 Da; putative annotation: N/A; putative formula: C10H3O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 15 eV:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334339 SCANS=12800 110.0242 12.0 140.034393 35.0 153.0056 13.0 153.029404 811.0 154.032104 66.0 155.044601 45.0 174.039902 15.0 183.039703 163.0 184.042999 16.0 243.032593 20.0 243.060806 999.0 244.037506 12.0 244.063507 104.0 245.075806 171.0 246.079193 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334340 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 172.0368 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334340 SCANS=12801 64.519203 93.0 74.514801 87.0 78.957703 161.0 83.048897 242.0 95.012497 302.0 123.007103 999.0 127.038498 243.0 138.030701 233.0 156.285797 94.0 166.997101 460.0 169.513901 93.0 181.0121 99.0 182.020599 758.0 197.043701 918.0 269.066589 179.0 369.155487 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334341 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:88 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334341 SCANS=12802 54.451199 103.0 59.012501 831.0 67.017601 106.0 69.526802 275.0 69.530899 387.0 71.012497 309.0 72.9916 132.0 73.028 198.0 85.028198 191.0 89.023201 246.0 89.4188 110.0 89.888199 108.0 96.7808 169.0 96.9589 182.0 96.969803 106.0 101.023102 336.0 103.038696 305.0 119.033897 130.0 136.408295 98.0 136.735107 102.0 163.060196 999.0 181.012604 165.0 323.949402 110.0 361.046295 259.0 361.089386 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334342 PEPMASS=389.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 210.0528 Da; putative annotation: N/A; putative formula: C10H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334342 SCANS=12803 59.013199 999.0 71.013298 87.0 73.029099 11.0 85.029297 24.0 87.008598 10.0 89.024101 89.0 101.0243 63.0 107.050499 19.0 108.0215 12.0 113.0243 49.0 119.034897 44.0 121.029503 132.0 123.045097 28.0 135.008698 55.0 143.035004 26.0 151.003601 13.0 159.030304 17.0 161.0457 236.0 166.0271 375.0 167.034897 130.0 167.071304 362.0 167.108307 10.0 177.018799 15.0 179.056107 108.0 209.045898 24.0 329.088013 757.0 329.120697 41.0 329.157715 135.0 389.183411 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334343 PEPMASS=263.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 104.0241 Da; putative annotation: N/A; putative formula: C3N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:5566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334343 SCANS=12804 91.053596 16.0 93.039803 12.0 101.043701 13.0 103.058899 17.0 104.0298 21.0 107.052498 13.0 108.026901 13.0 115.055 81.0 117.037498 27.0 119.050797 34.0 121.028397 44.0 124.014801 14.0 129.028 14.0 129.037201 43.0 130.044205 29.0 131.054199 159.0 131.062607 12.0 132.021896 165.0 133.029602 72.0 143.046906 22.0 145.029297 72.0 146.033798 55.0 146.045502 20.0 147.046402 164.0 148.057007 20.0 149.026093 53.0 157.072098 24.0 158.039398 131.0 158.537796 32.0 159.044601 999.0 159.538895 11.0 160.019501 267.0 160.052994 487.0 161.028595 53.0 173.023895 22.0 175.041 541.0 175.076004 83.0 175.087402 47.0 176.045502 144.0 177.055298 11.0 189.061005 43.0 191.066696 17.0 203.037003 95.0 204.039993 232.0 219.065094 123.0 263.055908 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334344 PEPMASS=298.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 129.0064 Da; putative annotation: N/A; putative formula: C4H3NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:11312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334344 SCANS=12805 115.055 73.0 117.029701 23.0 117.036499 40.0 141.070404 255.0 153.072906 39.0 160.840103 40.0 168.085403 61.0 169.064194 999.0 182.059998 43.0 183.073196 85.0 186.054901 115.0 198.087204 170.0 210.055496 137.0 210.093796 30.0 226.087204 182.0 254.082703 235.0 254.127502 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334345 PEPMASS=465.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 245.0903 Da; putative annotation: N/A; putative formula: C10H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334345 SCANS=12806 51.687401 41.0 55.018299 34.0 58.029202 45.0 59.0117 22.0 59.013199 325.0 61.660801 16.0 64.395897 15.0 69.732101 16.0 71.013298 55.0 73.028999 28.0 80.406898 18.0 83.013603 78.0 85.243401 20.0 89.024399 99.0 92.038902 55.0 97.565201 23.0 100.040497 700.0 101.024399 271.0 102.573402 17.0 112.040604 109.0 119.035004 305.0 124.040604 19.0 128.0354 58.0 133.873398 24.0 140.035004 35.0 142.050995 89.0 154.050995 44.0 159.9897 21.0 160.061096 28.0 200.057007 26.0 202.072296 511.0 220.082504 34.0 239.9832 20.0 244.082703 76.0 262.093414 365.0 265.702911 19.0 272.398102 22.0 278.038208 19.0 344.480988 20.0 465.172913 999.0 465.206512 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334346 PEPMASS=451.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SB281832 (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:6303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334346 SCANS=12807 57.461601 16.0 59.807598 17.0 60.942101 18.0 67.620102 16.0 72.026001 15.0 80.18 19.0 93.0345 418.0 139.778305 18.0 161.052002 54.0 175.067993 107.0 219.057404 27.0 253.089493 23.0 288.095215 49.0 316.126404 33.0 316.460785 21.0 330.105286 33.0 331.100403 999.0 343.101501 99.0 344.121094 42.0 345.116913 26.0 357.115906 293.0 359.132294 55.0 385.109985 40.0 387.127197 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334347 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:7108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334347 SCANS=12808 50.2813 13.0 51.154202 12.0 58.005199 13.0 62.731201 15.0 71.013298 29.0 74.691902 14.0 76.604301 15.0 78.319298 12.0 87.569801 16.0 88.968201 17.0 91.912201 17.0 91.914597 27.0 93.034302 49.0 108.021599 201.0 118.986099 16.0 123.045197 321.0 125.024498 27.0 137.024399 321.0 137.029297 23.0 138.027893 38.0 139.0401 16.0 152.011505 169.0 153.015198 25.0 167.034897 999.0 168.0383 82.0 172.037704 17.0 176.648697 15.0 186.930405 14.0 199.743103 16.0 252.690994 17.0 299.077209 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334348 PEPMASS=477.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 284.278 Da; putative annotation: N/A; putative formula: C13H32N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:7588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334348 SCANS=12809 67.017601 30.0 93.033203 11.0 96.776001 21.0 96.782501 16.0 119.048401 10.0 132.020401 27.0 133.028198 272.0 147.043701 27.0 160.015396 165.0 175.039001 246.0 193.049698 999.0 219.028595 40.0 283.264191 256.0 477.326599 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334349 PEPMASS=713.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.3248 Da; putative annotation: N/A; putative formula: C30H51O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097021_n:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334349 SCANS=12810 50.465099 140.0 50.995602 136.0 56.836498 157.0 58.1973 187.0 59.012199 330.0 61.549198 176.0 65.448997 174.0 75.007004 248.0 85.027702 644.0 95.012001 321.0 99.007301 294.0 99.380699 169.0 113.022797 999.0 116.868202 189.0 125.096001 324.0 135.043594 200.0 136.975296 174.0 175.024796 272.0 194.919098 205.0 235.6483 226.0 236.744095 178.0 239.143494 190.0 259.7211 209.0 524.442993 223.0 577.374817 751.0 645.364685 313.0 689.36853 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334350 PEPMASS=649.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Lyoniresinol 2.alpha.-O-.beta.-D-glucopyranoside (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098413_n:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334350 SCANS=12811 55.017399 50.0 57.033199 32.0 59.012402 999.0 71.012398 676.0 72.9916 35.0 73.028198 146.0 83.012497 156.0 85.028099 231.0 85.999496 45.0 87.007401 87.0 89.023003 565.0 95.012199 47.0 96.968201 73.0 97.028099 57.0 99.007401 103.0 101.023102 802.0 113.023102 351.0 115.038399 89.0 119.033798 243.0 123.007004 29.0 138.031204 339.0 139.039093 56.0 143.033905 80.0 153.054703 726.0 157.085907 48.0 179.055893 41.0 187.039993 46.0 202.063293 143.0 203.070801 185.0 221.082306 70.0 232.075195 37.0 233.081604 257.0 341.105194 30.0 355.118988 85.0 359.115295 61.0 371.113892 166.0 373.129303 301.0 386.138092 130.0 389.124603 63.0 395.110413 86.0 401.162689 134.0 404.148193 321.0 405.157806 106.0 411.106995 37.0 419.1716 807.0 426.130615 158.0 441.153992 363.0 459.164001 64.0 581.22467 996.0 603.207092 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334351 PEPMASS=453.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 272.0535 Da; putative annotation: N/A; putative formula: C14H13N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334351 SCANS=12812 50.468102 84.0 52.982601 78.0 53.194599 82.0 57.0331 139.0 59.012501 604.0 59.276501 87.0 61.927399 97.0 64.427399 102.0 67.020401 103.0 71.012398 311.0 75.007301 247.0 83.341698 99.0 85.028 478.0 87.0075 128.0 89.5532 100.0 95.012299 170.0 95.652298 97.0 99.007202 279.0 106.5009 117.0 109.028099 161.0 113.023201 586.0 113.147697 113.0 115.002602 104.0 125.094803 141.0 135.044006 122.0 137.059692 929.0 151.0383 110.0 181.049698 999.0 206.949707 126.0 209.067001 132.0 215.070999 217.0 233.923798 120.0 258.626587 100.0 267.85141 112.0 277.071808 163.0 393.078613 114.0 401.187592 149.0 453.101715 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334352 PEPMASS=367.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 102.043 Da; putative annotation: N/A; putative formula: C3H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:7075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334352 SCANS=12813 93.035797 99.0 96.042397 40.0 116.072998 22.0 119.0522 999.0 135.048401 24.0 144.037796 185.0 145.023605 99.0 160.074295 248.0 162.054398 679.0 165.813797 80.0 174.090195 109.0 188.074493 28.0 203.086395 88.0 217.094498 121.0 238.064301 32.0 239.141296 32.0 247.064194 65.0 261.099915 33.0 280.135498 103.0 293.098389 317.0 295.160706 177.0 323.138092 74.0 329.008698 112.0 329.03299 149.0 367.126495 474.0 367.174713 316.0 367.23291 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334353 PEPMASS=597.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 46.5581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-GM_n:scan:5252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334353 SCANS=12814 82.320099 51.0 87.715797 54.0 90.0317 54.0 121.403198 59.0 121.515404 52.0 237.222397 384.0 251.239197 209.0 263.23819 320.0 268.264709 290.0 269.247711 153.0 294.279602 999.0 295.283691 218.0 305.027405 81.0 305.061615 82.0 310.274994 224.0 518.4953 70.0 520.509399 224.0 521.513977 135.0 550.522583 506.0 551.523926 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334354 PEPMASS=393.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 50.0518 Da; putative annotation: N/A; putative formula: C5H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334354 SCANS=12815 56.2794 258.0 59.012199 900.0 61.9869 538.0 65.371002 247.0 67.057297 245.0 70.854897 262.0 71.012299 686.0 78.2883 277.0 83.110703 321.0 87.157501 320.0 88.039398 314.0 89.022797 999.0 91.798203 558.0 96.007896 434.0 98.022697 292.0 101.022903 760.0 113.022903 648.0 113.034203 710.0 116.07 369.0 121.506302 307.0 130.085693 560.0 133.899399 303.0 134.7323 300.0 135.043503 659.0 182.337799 302.0 187.108093 428.0 208.968704 390.0 213.022003 536.0 217.118896 390.0 393.089294 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334355 PEPMASS=513.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 334.0275 Da; putative annotation: N/A; putative formula: C23H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:14230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334355 SCANS=12816 51.862 62.0 59.012699 210.0 59.347599 57.0 67.138298 60.0 71.012703 384.0 87.007896 198.0 89.023499 999.0 89.027802 79.0 89.0326 87.0 96.112 61.0 100.756203 67.0 101.023499 584.0 113.023697 390.0 118.669502 62.0 119.034203 642.0 127.0681 70.0 143.033493 139.0 179.055099 297.0 249.060303 432.0 429.121185 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334356 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 486.1598 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334356 SCANS=12817 50.2906 22.0 51.5499 22.0 51.923302 21.0 55.7416 22.0 59.012402 202.0 61.987099 71.0 62.7556 24.0 67.446503 26.0 71.012299 120.0 72.9916 59.0 75.007599 32.0 87.007301 84.0 89.023102 268.0 92.926598 999.0 94.408897 28.0 94.923698 518.0 96.920601 64.0 96.958397 72.0 101.023003 179.0 102.955704 39.0 105.017799 49.0 112.821297 26.0 113.023102 143.0 119.033501 53.0 119.340202 27.0 119.945702 62.0 143.033997 69.0 160.914398 36.0 161.044495 72.0 167.022003 37.0 167.302795 31.0 179.054993 235.0 221.066498 58.0 234.860504 41.0 236.8564 41.0 260.87561 46.0 341.110687 62.0 383.120514 145.0 440.885986 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334357 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 162.0528 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334357 SCANS=12818 71.011803 123.0 71.012398 170.0 71.013 143.0 89.022202 159.0 89.023003 208.0 89.023804 160.0 97.028198 107.0 101.021004 205.0 101.022003 376.0 101.022903 525.0 101.023903 447.0 101.024902 270.0 101.025803 105.0 113.022903 99.0 119.0327 109.0 119.033897 119.0 143.031006 115.0 143.032593 189.0 143.034195 202.0 143.035797 133.0 161.039993 327.0 161.041901 658.0 161.0439 999.0 161.045807 952.0 161.047699 600.0 161.049698 275.0 179.050201 227.0 179.052399 430.0 179.054703 620.0 179.057007 547.0 179.059296 334.0 179.061493 138.0 221.059998 115.0 221.063095 203.0 221.066299 269.0 221.069397 212.0 221.072495 123.0 263.0755 94.0 341.102295 143.0 341.108307 187.0 341.114288 144.0 383.105499 227.0 383.11261 402.0 383.11969 544.0 383.126892 445.0 383.134003 262.0 665.197693 138.0 665.213928 195.0 665.230225 165.0 665.246521 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334358 PEPMASS=202.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334358 SCANS=12819 59.012501 166.0 59.012901 298.0 59.013302 396.0 59.013802 307.0 59.014198 172.0 71.011803 140.0 71.012398 438.0 71.013 760.0 71.013496 999.0 71.014099 782.0 71.014702 455.0 71.015297 145.0 72.9916 341.0 72.992203 615.0 72.992798 855.0 72.993401 722.0 72.994003 425.0 72.994598 148.0 75.007202 260.0 75.007896 494.0 75.008499 718.0 75.009102 633.0 75.009697 376.0 75.0103 136.0 85.028099 250.0 85.028801 446.0 85.029503 611.0 85.030296 507.0 85.030998 290.0 87.007103 185.0 87.007896 368.0 87.008698 544.0 87.009399 480.0 87.010201 282.0 101.024002 144.0 101.024902 144.0 103.003601 156.0 103.004601 147.0 113.022102 224.0 113.023201 399.0 113.024399 539.0 113.025497 442.0 113.026604 261.0 193.032196 281.0 193.034698 440.0 193.037292 431.0 193.039795 269.0 202.069595 242.0 202.072296 346.0 202.074997 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334359 PEPMASS=439.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 264.1721 Da; putative annotation: N/A; putative formula: C16H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334359 SCANS=12820 54.428501 27.0 57.034199 32.0 59.013599 213.0 59.389 27.0 71.013802 227.0 72.992798 128.0 73.029099 39.0 75.008598 338.0 78.643898 28.0 80.697197 27.0 83.102402 26.0 85.029503 337.0 87.0084 81.0 89.023903 104.0 90.125999 26.0 95.013603 38.0 99.0084 85.0 103.003502 105.0 106.875603 32.0 113.024399 822.0 115.0028 34.0 117.018997 66.0 129.019302 47.0 131.0345 82.0 157.013306 76.0 175.024506 209.0 193.035797 184.0 195.138596 193.0 219.176193 35.0 263.126312 67.0 263.16449 159.0 371.169891 43.0 439.195587 999.0 439.259094 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334360 PEPMASS=647.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 484.2682 Da; putative annotation: N/A; putative formula: C26H44O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334360 SCANS=12821 56.2416 82.0 59.012402 330.0 63.6516 84.0 67.813698 504.0 71.012497 126.0 75.277199 75.0 89.023003 280.0 98.1745 81.0 101.023201 540.0 103.038803 208.0 112.984398 89.0 113.022598 89.0 119.033897 230.0 122.743301 89.0 131.033905 130.0 143.033997 236.0 163.060303 999.0 205.070694 405.0 247.080597 396.0 307.102692 93.0 601.324219 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334361 PEPMASS=1414.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 921.0028 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_BA7_01_3323:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334361 SCANS=12822 87.142303 25.0 89.023201 39.0 149.046005 37.0 153.092102 26.0 154.099594 24.0 171.103195 212.0 172.106598 21.0 189.034607 35.0 189.116302 55.0 231.126602 125.0 236.914597 29.0 243.708298 18.0 300.014008 14.0 320.632812 23.0 321.155914 519.0 322.149902 42.0 325.224609 23.0 475.252808 11.0 491.040009 13.0 492.634705 10.0 493.140808 27.0 493.268097 999.0 494.273407 94.0 823.39801 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334362 PEPMASS=307.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 145.9859 Da; putative annotation: N/A; putative formula: C5H6OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201910_SW_5857_neg:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334362 SCANS=12823 55.018299 22.0 57.034 25.0 59.013302 325.0 71.0028 13.0 71.013496 999.0 72.992897 14.0 73.029198 359.0 75.008499 19.0 83.013603 94.0 85.029297 397.0 87.008598 29.0 89.0243 60.0 95.013802 70.0 97.029404 27.0 99.008698 156.0 101.0243 716.0 113.0243 635.0 116.906998 584.0 125.0243 27.0 129.019196 17.0 143.034805 33.0 159.0298 99.0 161.045395 230.0 189.0401 18.0 212.051102 65.0 227.074493 89.0 263.164795 13.0 292.008087 262.0 307.031189 37.0 307.118896 17.0 307.137604 38.0 307.155701 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334363 PEPMASS=348.815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 169.7584 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F9:scan:70 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334363 SCANS=12824 59.0131 374.0 68.9431 89.0 71.013298 336.0 72.992798 122.0 77.9935 105.0 81.034103 215.0 83.013603 135.0 87.008499 162.0 89.024101 703.0 89.982399 110.0 101.024399 111.0 107.0504 172.0 111.008904 342.0 112.986397 123.0 113.024498 217.0 119.035797 152.0 125.024597 735.0 125.061203 378.0 131.035599 117.0 137.022903 117.0 147.066193 139.0 151.003799 341.0 151.0401 126.0 168.991501 175.0 169.013702 999.0 169.050598 751.0 179.056396 495.0 208.351303 120.0 285.933899 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334364 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E12:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334364 SCANS=12825 50.3162 114.0 52.5658 132.0 56.317402 119.0 57.033699 208.0 58.777199 132.0 59.013199 999.0 61.537601 161.0 64.928398 159.0 71.013298 794.0 73.028603 144.0 75.008003 309.0 83.049797 293.0 85.029198 425.0 85.949501 140.0 87.008202 249.0 87.0448 406.0 89.0243 907.0 90.668503 139.0 95.820801 139.0 97.029297 379.0 99.008904 156.0 99.045097 182.0 101.0243 479.0 106.986099 155.0 109.029404 179.0 112.985901 924.0 113.024399 562.0 115.040199 511.0 119.035103 401.0 127.040398 211.0 129.055893 337.0 130.853897 161.0 131.035706 221.0 139.001602 150.0 143.035202 218.0 145.0867 873.0 153.0569 201.0 157.051407 219.0 161.046204 275.0 175.097107 868.0 179.0569 401.0 185.080704 185.0 187.098206 192.0 197.045303 191.0 225.077499 391.0 240.310196 176.0 264.651794 158.0 341.111511 178.0 387.203003 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334365 PEPMASS=741.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 562.2077 Da; putative annotation: N/A; putative formula: C30H26N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:8373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334365 SCANS=12826 55.3922 295.0 59.012798 910.0 71.012802 999.0 85.028999 282.0 89.023399 734.0 99.006897 332.0 101.023102 999.0 113.023399 701.0 119.033798 415.0 120.077904 354.0 131.033905 367.0 143.035294 347.0 161.044296 735.0 163.983902 290.0 221.064606 306.0 222.683395 391.0 449.895905 343.0 454.12851 371.0 554.578491 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334366 PEPMASS=387.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 194.1837 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334366 SCANS=12827 74.023598 13.0 88.039398 12.0 115.0868 10.0 134.036499 197.0 146.036301 16.0 147.044205 13.0 148.052002 15.0 149.060104 114.0 178.026505 29.0 193.050201 999.0 283.098114 17.0 284.105591 54.0 299.129211 34.0 343.119598 199.0 343.195099 29.0 357.214691 14.0 387.109314 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334367 PEPMASS=1398.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381066-01_C26H38O8_1H-Naphtho[1,2-c]pyran-7-propanoic acid, dodecahydro-8-(1-hydroxy-1-methylethyl)-3-(methoxycarbonyl)-3,4a,7,10a-tetramethyl-5-methylene-1,4-dioxo- (delta mass: 921.0063 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_RA2_01_8252:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334367 SCANS=12828 135.080505 12.0 181.050293 12.0 217.049896 13.0 227.141495 30.0 243.174103 26.0 245.195801 18.0 255.177994 14.0 256.177887 12.0 271.164612 36.0 282.997314 12.0 283.170593 54.0 284.177795 27.0 299.203308 15.0 301.183685 25.0 301.226807 19.0 303.165985 17.0 310.002899 14.0 311.024902 13.0 329.182404 17.0 331.185211 14.0 341.22171 15.0 342.221802 15.0 343.191193 21.0 345.210999 28.0 355.201508 18.0 357.213898 30.0 358.2052 14.0 359.222809 23.0 360.976898 12.0 361.23999 309.0 362.245789 31.0 364.059601 12.0 377.19809 13.0 377.241699 14.0 383.217987 23.0 385.198608 28.0 386.196411 23.0 387.217804 19.0 401.233612 31.0 403.253815 12.0 415.257111 30.0 431.210388 14.0 433.254608 58.0 435.240295 55.0 436.238098 12.0 445.238708 13.0 477.059204 12.0 477.250702 999.0 478.256104 202.0 805.999023 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334368 PEPMASS=1447.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385663-01_C33H40O18_6-O-beta-D-Glucopyranosyl-1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranose (delta mass: 724.2248 Da; putative annotation: N/A; putative formula: C51H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8353:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334368 SCANS=12829 132.021896 21.0 134.037003 17.0 149.059799 12.0 160.016693 262.0 161.022903 16.0 164.047302 44.0 175.005707 18.0 175.040405 999.0 176.043198 69.0 179.069901 16.0 190.0271 54.0 191.033096 17.0 193.051407 45.0 205.050995 286.0 206.052994 17.0 223.062195 95.0 265.070709 43.0 295.080505 17.0 325.092285 22.0 337.097595 27.0 367.100891 16.0 499.14621 14.0 517.158691 28.0 529.158875 35.0 547.16571 108.0 548.160095 14.0 723.215515 592.0 724.218811 150.0 725.214294 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334369 PEPMASS=1338.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1145.5375 Da; putative annotation: N/A; putative formula: C51H71N17O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334369 SCANS=12830 71.014702 13.0 72.994499 34.0 85.029503 45.0 89.024101 47.0 95.014198 15.0 101.0243 67.0 103.003403 108.0 113.023598 353.0 114.0271 25.0 129.018494 13.0 131.0345 104.0 133.013199 95.0 157.013397 44.0 163.023895 34.0 175.023895 46.0 193.034897 815.0 194.039001 76.0 195.036697 13.0 435.150085 11.0 501.322205 30.0 502.326111 12.0 1159.559814 11.0 1160.55896 15.0 1335.589111 751.0 1336.59375 999.0 1337.595947 461.0 1338.598999 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334370 PEPMASS=1781.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1588.7194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334370 SCANS=12831 71.014297 22.0 72.994003 31.0 85.031403 22.0 89.024399 55.0 101.023499 41.0 103.0037 83.0 113.023697 400.0 114.028198 18.0 115.004997 16.0 127.041603 15.0 129.0224 15.0 131.034103 127.0 133.011795 68.0 149.047104 22.0 157.013596 49.0 163.023605 53.0 164.0298 14.0 175.025894 71.0 193.034698 999.0 194.039597 64.0 1335.59021 462.0 1336.595947 281.0 1337.60498 119.0 1337.698364 19.0 1338.599487 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334371 PEPMASS=1412.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380901-01_C23H24O10S_ (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8284:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334371 SCANS=12832 80.965302 137.0 107.049103 48.0 151.039001 253.0 152.044601 45.0 157.069504 25.0 167.088501 40.0 169.063004 26.0 169.876404 15.0 170.061996 13.0 171.081406 11.0 173.059494 14.0 183.081406 23.0 185.050797 14.0 185.095703 87.0 187.1082 10.0 195.082397 23.0 198.067993 18.0 201.090897 49.0 203.109299 23.0 211.074203 45.0 213.0923 756.0 214.094894 21.0 230.060394 11.0 231.098206 13.0 239.030106 10.0 240.098007 14.0 242.055206 19.0 247.527695 11.0 255.055206 11.0 255.074402 13.0 257.082214 586.0 258.084808 51.0 263.601196 11.0 275.091888 61.0 331.079498 10.0 339.048187 50.0 357.061798 295.0 358.069611 36.0 409.123688 198.0 410.140991 22.0 489.144989 74.0 490.155914 36.0 491.102203 999.0 492.102814 201.0 493.0961 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334372 PEPMASS=495.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 346.1631 Da; putative annotation: N/A; putative formula: C19H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334372 SCANS=12833 56.669102 28.0 57.033901 29.0 59.010601 32.0 59.013302 644.0 61.987499 43.0 63.470901 25.0 71.009598 50.0 71.0131 913.0 73.029198 173.0 83.013496 43.0 85.028801 178.0 87.008301 60.0 89.0243 714.0 90.426003 30.0 99.008301 44.0 101.0243 579.0 111.0084 46.0 112.984703 34.0 113.024498 274.0 125.0242 62.0 131.035095 335.0 149.046097 245.0 161.025101 33.0 161.046402 195.0 165.091095 40.0 167.322693 39.0 191.055893 139.0 249.7883 30.0 317.161713 170.0 327.147888 73.0 449.19931 999.0 459.18811 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334373 PEPMASS=241.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 79.9417 Da; putative annotation: N/A; putative formula: H2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334373 SCANS=12834 79.9552 56.0 134.060898 11.0 147.0298 154.0 160.038498 394.0 162.053802 999.0 242.010193 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334374 PEPMASS=1071.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 130.0629 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:4069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334374 SCANS=12835 71.013901 985.0 72.9935 110.0 73.029602 77.0 75.009102 409.0 83.014198 72.0 85.030098 999.0 87.009201 302.0 89.0252 316.0 93.8582 56.0 95.014603 82.0 99.009499 589.0 99.152199 62.0 101.025497 629.0 103.0411 77.0 113.025803 518.0 115.040703 77.0 115.1185 60.0 131.0354 276.0 143.034805 148.0 143.908905 86.0 170.7621 69.0 205.070206 94.0 325.782898 80.0 913.438416 81.0 941.504883 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334375 PEPMASS=453.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 193.9949 Da; putative annotation: N/A; putative formula: C9H7OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_H1-H12_NEG:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334375 SCANS=12836 53.442001 28.0 54.849201 26.0 58.486599 31.0 62.118999 27.0 63.453499 30.0 64.719498 31.0 68.1539 30.0 72.357201 28.0 78.958603 999.0 80.641899 33.0 94.947899 33.0 96.969101 641.0 113.983101 30.0 138.979507 243.0 141.523605 32.0 147.086899 29.0 149.344299 39.0 154.451004 28.0 171.005798 372.0 173.520004 382.0 173.529297 84.0 191.525497 31.0 195.8759 31.0 198.992493 155.0 205.251694 31.0 241.011307 451.0 251.914093 41.0 258.029694 39.0 259.021393 377.0 263.060486 34.0 269.86969 67.0 287.879791 55.0 385.536591 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334376 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 320.1478 Da; putative annotation: N/A; putative formula: C17H25N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334376 SCANS=12837 59.012402 293.0 60.274502 22.0 71.012299 64.0 73.028099 57.0 79.858597 19.0 85.028099 50.0 89.023102 36.0 97.028297 18.0 97.750198 17.0 99.0438 39.0 101.023102 61.0 104.776497 19.0 108.0205 123.0 109.028198 38.0 111.007301 25.0 113.023003 78.0 121.028603 61.0 125.0242 23.0 127.002701 21.0 137.023407 39.0 137.059906 34.0 138.031296 46.0 139.039398 40.0 152.010498 136.0 153.018295 158.0 153.054703 228.0 165.056107 24.0 169.013901 22.0 175.000305 30.0 181.012894 56.0 182.021698 90.0 183.029007 152.0 193.011307 21.0 196.036804 21.0 197.044998 999.0 211.060593 35.0 225.041595 40.0 268.768707 18.0 297.061615 93.0 319.136993 38.0 337.151306 214.0 441.176514 58.0 443.156189 136.0 457.171387 162.0 467.154785 51.0 485.154205 23.0 499.183502 82.0 502.075592 44.0 517.098572 131.0 517.193481 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334377 PEPMASS=369.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 178.0629 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:7457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334377 SCANS=12838 59.013199 29.0 67.018303 11.0 71.013298 29.0 85.029099 34.0 87.008301 17.0 89.024101 49.0 93.034302 71.0 101.0242 22.0 111.044998 19.0 113.024399 14.0 119.034897 19.0 119.050003 22.0 145.029404 15.0 161.024094 11.0 163.040207 25.0 173.045197 40.0 191.037292 11.0 191.056107 999.0 191.070602 21.0 192.059402 92.0 249.040405 12.0 337.093414 20.0 369.119293 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334378 PEPMASS=577.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 414.1382 Da; putative annotation: N/A; putative formula: C16H30O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334378 SCANS=12839 59.013699 63.0 71.013702 93.0 73.029404 66.0 83.013702 24.0 88.987999 95.0 89.024399 999.0 92.060097 14.0 92.065804 16.0 97.029404 55.0 101.024399 318.0 103.040001 33.0 113.024498 29.0 115.040199 19.0 119.035004 56.0 125.024597 25.0 131.035004 11.0 143.035095 67.0 145.050903 70.0 161.045502 312.0 163.061203 558.0 179.055496 12.0 205.072098 106.0 265.092712 52.0 289.088898 11.0 295.105591 11.0 307.10611 33.0 325.11441 145.0 367.124115 57.0 409.134613 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334379 PEPMASS=644.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 303.1079 Da; putative annotation: N/A; putative formula: C12H13N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334379 SCANS=12840 71.013496 18.0 73.029404 13.0 78.958702 14.0 89.024399 22.0 97.029198 22.0 101.024399 56.0 113.0242 12.0 119.035301 11.0 143.034805 36.0 161.045502 227.0 179.056107 124.0 242.059906 17.0 242.079895 999.0 302.101105 251.0 341.1091 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334380 PEPMASS=903.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 742.4481 Da; putative annotation: N/A; putative formula: C28H62N12O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334380 SCANS=12841 71.012703 524.0 73.028397 273.0 75.471901 32.0 82.169403 27.0 83.012703 119.0 85.028397 327.0 87.007599 65.0 89.0233 380.0 95.012703 75.0 98.869301 32.0 99.007698 83.0 101.0233 999.0 103.038902 91.0 113.0233 386.0 115.038803 34.0 119.033798 183.0 143.033997 58.0 159.0289 97.0 161.0448 248.0 163.061493 28.0 205.070999 43.0 215.694199 99.0 291.646088 29.0 303.507599 98.0 342.6651 30.0 433.331299 192.0 513.97583 32.0 595.385498 175.0 739.427002 86.0 757.438293 286.0 795.153015 44.0 903.495117 886.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334381 PEPMASS=467.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.2561 Da; putative annotation: N/A; putative formula: C20H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334381 SCANS=12842 53.850399 32.0 59.012798 294.0 66.449997 35.0 68.343201 36.0 71.012901 999.0 73.028603 316.0 83.013 92.0 85.028503 410.0 89.023598 155.0 95.013 83.0 97.028603 38.0 97.042 34.0 99.008003 177.0 101.023598 676.0 109.058701 34.0 113.023499 603.0 114.9907 34.0 117.917099 32.0 119.034103 61.0 125.023903 38.0 147.787796 43.0 159.029495 144.0 161.044907 590.0 161.0858 35.0 200.324203 42.0 215.555405 156.0 250.343796 38.0 458.398804 35.0 467.301788 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334382 PEPMASS=637.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.2959 Da; putative annotation: N/A; putative formula: C31H42OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334382 SCANS=12843 71.012398 532.0 72.9916 166.0 74.510803 70.0 75.007301 267.0 84.318001 70.0 85.023399 70.0 85.028099 911.0 85.064499 457.0 85.480698 63.0 87.007202 150.0 87.043602 82.0 95.012604 125.0 97.064598 208.0 99.007401 154.0 103.002502 119.0 111.043404 83.0 113.023003 999.0 114.360298 62.0 117.018303 109.0 134.565796 67.0 154.179001 64.0 175.023804 290.0 176.876495 68.0 179.144897 68.0 189.121597 80.0 237.097794 74.0 249.777802 76.0 266.102997 87.0 286.076691 71.0 357.279388 369.0 369.279114 288.0 380.602112 73.0 387.28949 505.0 401.269196 242.0 461.29129 266.0 532.227478 80.0 545.24939 99.0 550.23468 162.0 557.248779 82.0 593.24292 465.0 637.337524 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334383 PEPMASS=447.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z,15Z)-7,9,10-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 120.0425 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334383 SCANS=12844 71.012398 16.0 85.576897 16.0 87.043198 17.0 91.0383 208.0 97.064598 21.0 125.095703 27.0 137.095703 26.0 141.091705 19.0 146.497894 21.0 151.002396 18.0 152.994003 35.0 153.053802 23.0 171.1017 183.0 183.101303 35.0 201.112396 149.0 203.544907 19.0 211.133194 48.0 221.154495 66.0 223.058807 21.0 229.144196 24.0 233.152298 23.0 239.165207 58.0 251.165405 73.0 291.196411 151.0 300.09549 18.0 309.207306 464.0 327.217896 999.0 337.071289 25.0 371.112 31.0 383.113007 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334384 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 124.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S070:scan:6474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334384 SCANS=12845 101.024498 28.0 103.0056 57.0 111.015503 59.0 113.022697 60.0 131.033905 65.0 141.016907 67.0 147.060806 25.0 175.025101 93.0 193.034698 944.0 194.031906 59.0 194.040405 30.0 269.074097 69.0 272.125702 219.0 314.049408 100.0 314.095093 75.0 314.145813 150.0 315.118988 186.0 315.133301 535.0 315.995789 75.0 316.1315 75.0 316.166107 189.0 317.050903 999.0 317.075592 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334385 PEPMASS=1615.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1466.6914 Da; putative annotation: N/A; putative formula: C66H102N10O27) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334385 SCANS=12846 51.124401 80.0 59.012501 596.0 60.1656 70.0 71.012497 699.0 73.028198 325.0 85.028099 637.0 87.007004 110.0 89.023003 614.0 90.121498 75.0 91.863701 96.0 101.023003 531.0 113.023399 999.0 115.038696 104.0 121.526398 89.0 131.033798 616.0 139.741699 87.0 143.033997 347.0 145.049698 233.0 149.044296 143.0 171.053696 100.0 205.072006 125.0 263.077515 159.0 293.909607 83.0 337.115112 207.0 469.154694 245.0 647.931885 107.0 703.090515 103.0 872.389404 96.0 1198.189697 107.0 1211.842163 99.0 1382.637207 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334386 PEPMASS=553.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 404.1129 Da; putative annotation: N/A; putative formula: C22H20N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096983_n:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334386 SCANS=12847 59.012501 999.0 71.012398 614.0 73.027901 144.0 83.012199 83.0 85.027901 271.0 89.023003 540.0 101.023003 810.0 112.9841 97.0 113.022903 231.0 119.033699 137.0 121.028099 108.0 125.022903 78.0 131.033707 244.0 137.023102 393.0 138.031097 227.0 139.039307 112.0 151.039093 152.0 152.046799 423.0 153.054504 347.0 165.054703 94.0 167.032898 96.0 167.070206 721.0 175.690796 83.0 181.013702 217.0 181.049301 383.0 181.122101 141.0 182.0215 383.0 182.057297 139.0 183.029495 242.0 183.065506 103.0 193.050003 85.0 195.065399 143.0 197.044693 960.0 209.043594 93.0 209.081299 195.0 211.0616 174.0 225.112595 160.0 226.116699 222.0 326.062714 101.0 341.089111 519.0 358.141693 77.0 359.150299 103.0 360.154205 206.0 373.163696 109.0 376.154694 128.0 391.17691 498.0 474.113098 77.0 509.167114 351.0 552.212891 84.0 553.229919 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334387 PEPMASS=565.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 90.0311 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334387 SCANS=12848 58.1549 72.0 59.012299 834.0 61.986801 79.0 63.757999 65.0 71.012398 443.0 73.027901 118.0 80.627701 69.0 82.645897 79.0 85.028 196.0 85.303902 69.0 89.022797 812.0 101.022598 251.0 113.022797 113.0 123.007401 107.0 137.022705 196.0 138.030701 170.0 151.002701 85.0 153.018005 181.0 153.054199 393.0 154.026001 120.0 163.039597 83.0 164.046494 133.0 167.033798 294.0 179.069901 96.0 182.021606 281.0 183.029404 331.0 189.112106 180.0 197.044601 999.0 202.062103 179.0 208.037903 266.0 209.079193 118.0 223.060501 671.0 233.083801 98.0 239.056305 77.0 277.032806 88.0 299.009186 159.0 327.072205 164.0 334.217987 91.0 373.131012 159.0 405.158905 100.0 415.141693 546.0 526.822205 102.0 560.806885 107.0 565.227783 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334388 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 414.1519 Da; putative annotation: N/A; putative formula: C32H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334388 SCANS=12849 57.033901 519.0 59.013199 205.0 65.038902 39.0 67.018204 26.0 71.013298 108.0 81.034203 79.0 83.013397 27.0 83.049797 332.0 85.029099 55.0 85.503899 21.0 89.0242 30.0 91.0186 311.0 93.034203 231.0 96.611702 27.0 99.045097 318.0 101.024399 137.0 108.021698 62.0 109.021896 47.0 109.029404 826.0 111.045097 586.0 113.024498 57.0 121.029297 219.0 123.045097 398.0 125.0242 186.0 135.008804 727.0 137.024094 156.0 143.035095 29.0 153.019302 999.0 155.034897 278.0 161.045502 81.0 243.066696 32.0 305.088715 47.0 364.358002 26.0 423.129608 85.0 459.1138 63.0 465.141113 51.0 470.306885 29.0 567.167786 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334389 PEPMASS=300.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 125.048 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334389 SCANS=12850 55.017502 16.0 55.506802 13.0 57.033199 105.0 59.012501 429.0 61.791599 14.0 61.9547 19.0 67.017197 17.0 68.997002 19.0 71.012398 235.0 72.991699 119.0 73.027901 65.0 75.007202 98.0 80.044403 39.0 80.049103 795.0 84.019997 18.0 85.028 657.0 87.007401 121.0 89.023003 142.0 95.012497 179.0 99.0075 221.0 100.002502 35.0 101.023102 42.0 103.002296 77.0 108.665703 19.0 113.023102 494.0 115.002296 46.0 117.017899 72.0 119.049004 36.0 124.0298 33.0 124.039101 999.0 129.017899 56.0 175.0242 29.0 187.842407 21.0 193.034607 75.0 220.067993 39.0 220.098495 30.0 230.853806 18.0 237.127808 17.0 300.025391 26.0 300.072601 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334390 PEPMASS=309.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 142.0268 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334390 SCANS=12851 59.0126 70.0 67.0177 34.0 71.012703 85.0 76.245598 30.0 78.917702 180.0 79.9561 126.0 80.025497 30.0 80.963997 126.0 81.033203 53.0 83.012802 60.0 93.033302 32.0 94.028702 75.0 96.958603 150.0 97.028503 83.0 99.042702 33.0 107.048599 38.0 108.020401 466.0 111.0075 89.0 115.002403 214.0 119.048599 36.0 121.028198 47.0 123.007004 32.0 123.043602 150.0 135.043701 40.0 135.304092 31.0 150.031204 109.0 152.0103 667.0 159.080704 93.0 161.023697 45.0 165.054596 35.0 167.033997 999.0 175.0383 32.0 177.054504 76.0 195.065002 71.0 203.070801 167.0 204.970596 31.0 208.890594 33.0 221.046097 65.0 221.0811 153.0 257.432007 37.0 265.037415 43.0 265.071899 215.0 265.106812 40.0 272.582886 34.0 290.342407 30.0 291.016388 147.0 293.175415 32.0 309.025513 174.0 309.062592 393.0 309.100403 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334391 PEPMASS=605.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-methylhirsutanonol (delta mass: 246.1101 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334391 SCANS=12852 59.013 54.0 64.1474 24.0 71.0131 33.0 79.956596 61.0 80.9646 115.0 83.049599 875.0 83.052101 45.0 84.0532 42.0 89.023903 40.0 91.913101 46.0 94.9804 39.0 101.024399 49.0 101.060501 161.0 103.821198 24.0 108.578598 22.0 109.029198 147.0 112.985497 99.0 113.0243 45.0 115.076103 121.0 121.029297 635.0 121.033699 30.0 122.032799 49.0 123.044998 70.0 130.547195 25.0 134.582001 24.0 146.081604 24.0 147.045105 73.0 164.986099 64.0 169.014603 42.0 171.102798 37.0 179.071198 32.0 185.067596 23.0 189.091599 27.0 204.078903 78.0 205.086807 409.0 206.0905 43.0 215.850204 26.0 219.102402 808.0 220.106094 163.0 225.007507 93.0 253.094193 34.0 265.900299 24.0 270.337189 25.0 270.549896 23.0 301.000885 34.0 315.333099 23.0 341.139099 999.0 342.142792 174.0 446.217407 24.0 571.908081 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334392 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 326.1727 Da; putative annotation: N/A; putative formula: C17H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334392 SCANS=12853 51.5382 37.0 55.018902 53.0 57.0345 61.0 59.011101 59.0 59.013901 999.0 71.013901 599.0 72.3237 46.0 73.029503 410.0 83.013802 136.0 85.029602 321.0 87.0093 49.0 89.024498 316.0 90.591904 37.0 91.461403 300.0 97.1017 43.0 99.009102 74.0 101.024498 617.0 103.040199 127.0 113.024597 207.0 115.040298 69.0 117.281998 45.0 119.035202 223.0 122.405296 52.0 125.024696 63.0 131.035004 77.0 136.016205 60.0 143.035004 119.0 159.030106 70.0 161.045502 279.0 163.061295 156.0 185.364197 48.0 194.693207 48.0 205.071899 329.0 247.082199 70.0 251.290207 50.0 260.792999 47.0 313.165588 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334393 PEPMASS=260.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 92.9645 Da; putative annotation: N/A; putative formula: C4H-1NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334393 SCANS=12854 79.957298 352.0 80.965103 222.0 81.034599 43.0 81.953102 68.0 90.555 32.0 95.014198 32.0 95.952301 435.0 96.960098 995.0 98.9561 37.0 105.034798 54.0 106.204597 32.0 108.021698 658.0 109.029503 90.0 121.029602 169.0 122.037804 56.0 123.045197 299.0 125.024498 79.0 132.021698 58.0 134.037506 62.0 136.048492 79.0 147.040695 127.0 147.899506 39.0 147.909195 54.0 147.918701 111.0 147.928696 69.0 147.937195 47.0 150.032303 616.0 152.011505 854.0 160.016907 66.0 162.032303 287.0 162.064301 30.0 165.055695 277.0 166.027206 96.0 167.035004 940.0 173.499603 46.0 177.055801 165.0 178.676605 36.0 180.043594 40.0 180.074707 181.0 193.050903 90.0 201.071594 46.0 202.078796 999.0 202.095901 194.0 202.100906 125.0 220.0215 131.0 245.000305 45.0 245.012604 683.0 257.013092 54.0 259.997192 60.0 260.030487 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334394 PEPMASS=503.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 340.1881 Da; putative annotation: N/A; putative formula: C18H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B6:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334394 SCANS=12855 50.445301 123.0 57.034 176.0 59.006599 124.0 59.013302 507.0 64.950104 123.0 71.013397 611.0 73.029297 303.0 77.759903 158.0 83.013802 144.0 85.029099 264.0 89.0243 556.0 91.568199 130.0 92.525398 131.0 99.009003 196.0 101.0243 999.0 111.135597 139.0 113.024803 285.0 114.654999 138.0 125.025299 188.0 125.097198 280.0 131.035706 236.0 144.404694 160.0 145.0513 284.0 149.045303 166.0 161.047104 188.0 171.1035 252.0 173.049698 142.0 187.098297 323.0 212.835403 152.0 329.639404 164.0 371.20929 422.0 503.251495 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334395 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 242.4377 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S075:scan:5230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334395 SCANS=12856 109.0438 16.0 110.026604 88.0 111.021004 45.0 113.024902 19.0 122.030403 11.0 140.037994 86.0 152.035202 30.0 152.553802 11.0 153.031998 443.0 154.034103 81.0 183.042999 129.0 184.049698 17.0 242.108795 12.0 242.311295 17.0 243.063202 999.0 244.066605 235.0 245.068207 47.0 479.087189 13.0 479.111908 16.0 482.146393 33.0 485.136688 12.0 485.601715 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334396 PEPMASS=95.0237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 27.9935 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC3-Top5_neg:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334396 SCANS=12857 50.002102 74.0 65.013 30.0 65.997101 26.0 66.0084 87.0 66.0168 15.0 67.028702 242.0 68.012703 293.0 76.968498 29.0 77.5317 15.0 79.956001 16.0 94.003403 29.0 94.011398 35.0 94.028702 35.0 94.039597 30.0 94.9188 31.0 94.924896 20.0 94.9795 114.0 95.023697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334397 PEPMASS=645.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 304.7111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334397 SCANS=12858 59.012501 55.0 71.012497 29.0 78.917397 20.0 78.957901 28.0 89.023003 89.0 101.023102 40.0 113.022903 33.0 119.033699 51.0 143.034103 26.0 152.9944 57.0 161.044205 33.0 179.054794 140.0 181.086502 15.0 253.217407 21.0 255.232101 23.0 279.23291 29.0 281.247986 36.0 283.265411 16.0 303.232208 37.0 327.218292 18.0 341.108704 413.0 342.111603 20.0 503.055115 16.0 645.389221 999.0 645.500488 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334398 PEPMASS=397.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 202.0508 Da; putative annotation: N/A; putative formula: C7H11N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334398 SCANS=12859 44.997601 56.0 54.854099 48.0 55.017601 48.0 57.0331 112.0 59.012402 804.0 59.6619 48.0 59.982601 48.0 61.015499 48.0 67.018402 48.0 69.034103 56.0 71.013298 223.0 72.989197 48.0 75.001999 56.0 83.013 56.0 84.015999 48.0 84.779099 48.0 85.027702 223.0 86.375504 48.0 87.004898 777.0 88.098999 48.0 89.023499 167.0 89.326103 48.0 97.028503 56.0 99.009804 112.0 101.021004 112.0 102.545197 48.0 105.013298 56.0 111.005501 167.0 113.025398 351.0 114.303398 48.0 117.016403 279.0 119.036301 279.0 120.172096 48.0 129.019897 112.0 131.039093 112.0 141.016205 223.0 147.025208 112.0 149.048004 56.0 157.037903 56.0 159.030807 112.0 161.054001 56.0 169.015396 56.0 177.037796 365.0 193.031204 112.0 197.092194 56.0 201.022003 999.0 236.865295 279.0 281.966888 48.0 288.887909 48.0 293.174713 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334399 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 1.9167 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:blank_mid_191102102948:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334399 SCANS=12860 59.008701 148.0 66.993301 23.0 67.013397 26.0 68.989998 590.0 69.0289 49.0 70.989799 26.0 71.008499 229.0 73.024498 70.0 78.954903 59.0 83.010101 24.0 85.026398 77.0 86.983498 109.0 87.005997 357.0 89.021896 48.0 90.996002 25.0 92.918404 329.0 92.992203 414.0 93.032997 26.0 94.915497 68.0 94.992302 84.0 97.028603 30.0 99.008301 96.0 101.0233 109.0 104.994797 31.0 108.989601 30.0 112.984703 999.0 116.994904 75.0 117.015297 60.0 122.958199 50.0 125.023499 51.0 130.992493 25.0 132.990005 77.0 135.004196 57.0 135.044205 71.0 136.908997 127.0 136.982803 534.0 138.054901 22.0 138.906296 24.0 150.953201 54.0 160.985107 59.0 161.003098 29.0 161.044907 198.0 162.048492 22.0 178.993805 56.0 179.011093 24.0 179.055496 301.0 180.9729 130.0 180.989395 222.0 181.011398 30.0 181.071198 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334400 PEPMASS=445.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 266.1514 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334400 SCANS=12861 59.013199 627.0 71.013397 201.0 73.0289 57.0 84.046402 30.0 85.028999 41.0 89.0243 100.0 89.268097 35.0 101.024399 154.0 113.0243 102.0 119.035103 49.0 129.608994 36.0 151.076294 98.0 152.084198 128.0 153.091995 276.0 159.030197 36.0 161.0457 203.0 174.631302 30.0 174.650406 32.0 181.002899 37.0 184.620193 38.0 202.871506 31.0 205.122894 126.0 223.134094 203.0 243.423401 34.0 272.416901 47.0 383.2948 42.0 385.186798 999.0 445.207886 246.0 445.302612 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334401 PEPMASS=290.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 129.9232 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-5-455-3-S_IR02_rerun_252:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334401 SCANS=12862 51.748798 33.0 59.012402 119.0 60.404499 45.0 65.378403 42.0 69.045601 37.0 70.730202 39.0 71.012398 514.0 73.028 203.0 75.9394 39.0 80.825897 44.0 82.678299 43.0 83.012497 141.0 85.028 289.0 99.007401 149.0 101.023003 816.0 102.574799 43.0 113.022903 383.0 143.033203 49.0 148.006195 59.0 159.029007 83.0 161.044403 454.0 164.618607 50.0 170.220001 50.0 291.180695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334402 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C6:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334402 SCANS=12863 57.506001 97.0 59.013199 173.0 65.226097 91.0 67.118301 89.0 71.013199 191.0 73.028801 116.0 89.024399 120.0 101.023903 182.0 103.160301 129.0 104.868896 111.0 106.517601 105.0 117.121498 98.0 125.373001 101.0 299.164795 999.0 345.547089 133.0 442.999603 137.0 454.730011 135.0 461.219208 184.0 511.713013 147.0 593.255798 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334403 PEPMASS=294.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334403 SCANS=12864 50.224499 53.0 53.8004 46.0 55.0186 72.0 57.439098 54.0 59.013599 302.0 59.9855 51.0 65.943298 49.0 69.347801 51.0 71.013901 90.0 71.415199 49.0 71.685097 50.0 72.510201 45.0 74.192802 48.0 80.400101 47.0 83.013901 115.0 83.962303 65.0 87.008698 64.0 89.0243 93.0 93.705597 45.0 99.009003 51.0 100.040497 999.0 101.024399 266.0 107.954597 48.0 112.040398 481.0 119.035004 179.0 124.0401 83.0 128.035507 74.0 142.050903 124.0 147.436096 49.0 153.2061 52.0 154.050903 175.0 167.675293 51.0 188.939499 386.0 194.043594 68.0 202.072296 549.0 206.950195 146.0 207.257202 50.0 209.612106 241.0 209.624695 172.0 221.154404 142.0 236.105499 149.0 240.511993 49.0 254.002396 123.0 294.120087 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334404 PEPMASS=555.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 388.1505 Da; putative annotation: N/A; putative formula: C18H24N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334404 SCANS=12865 87.045197 106.0 108.021599 238.0 109.025803 99.0 109.525497 42.0 112.987701 77.0 123.047401 202.0 140.734802 70.0 147.043701 95.0 151.042801 106.0 152.011795 662.0 166.029205 202.0 167.035599 999.0 167.520004 44.0 167.644608 59.0 167.853607 101.0 169.039307 57.0 181.049896 323.0 181.526398 86.0 181.772293 90.0 273.144409 66.0 296.972198 53.0 297.076508 114.0 301.103394 121.0 311.093292 73.0 311.979095 48.0 315.045013 143.0 318.950195 86.0 339.898407 123.0 347.450012 57.0 349.08551 44.0 368.969604 53.0 386.460693 128.0 387.144409 136.0 395.012085 128.0 406.897797 51.0 445.329895 46.0 460.861694 108.0 461.002594 48.0 463.958405 139.0 511.196014 92.0 533.294312 73.0 554.73053 81.0 555.190308 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334405 PEPMASS=555.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 388.151 Da; putative annotation: N/A; putative formula: C25H26P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:2862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334405 SCANS=12866 95.0289 109.0 108.021004 732.0 108.101601 83.0 123.048203 209.0 124.048203 109.0 147.264999 63.0 151.572998 141.0 152.0121 513.0 152.384995 92.0 152.451096 126.0 153.014603 168.0 166.028 102.0 167.035294 987.0 167.068893 66.0 167.151596 75.0 167.322098 75.0 167.633499 158.0 167.896896 90.0 168.039307 260.0 168.0755 122.0 168.376602 107.0 168.745697 63.0 174.031403 122.0 175.208603 58.0 181.049698 540.0 181.068802 58.0 181.313904 173.0 181.589798 75.0 182.673401 112.0 228.273102 61.0 228.432205 68.0 237.822098 151.0 267.064209 175.0 268.070496 126.0 282.765106 83.0 283.403015 78.0 284.098114 126.0 297.053497 83.0 313.001404 100.0 327.09549 156.0 334.85611 158.0 343.20459 61.0 373.120911 158.0 387.141602 95.0 387.180695 66.0 394.02121 139.0 444.074493 92.0 496.16391 73.0 496.59491 88.0 555.189087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334406 PEPMASS=422.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 202.0968 Da; putative annotation: N/A; putative formula: C9H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334406 SCANS=12867 58.0284 25.0 59.012402 519.0 71.012604 60.0 83.012703 47.0 87.007401 83.0 89.023102 422.0 92.659302 12.0 100.0392 999.0 100.046097 12.0 101.023201 648.0 111.055199 115.0 113.071098 41.0 119.033897 584.0 142.050095 118.0 157.061096 399.0 157.097 47.0 160.060593 107.0 201.087997 218.0 220.083801 20.0 378.153809 45.0 422.13031 24.0 422.180115 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334407 PEPMASS=671.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 344.1097 Da; putative annotation: N/A; putative formula: C20H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:10922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334407 SCANS=12868 51.685699 44.0 57.033798 78.0 58.4478 47.0 60.267899 43.0 82.5867 55.0 83.050003 327.0 88.244698 54.0 91.913902 96.0 101.551697 54.0 109.029297 53.0 112.985802 105.0 121.029503 157.0 146.657593 65.0 205.087097 429.0 206.090393 70.0 227.068893 698.0 228.072403 91.0 267.508606 60.0 300.999512 74.0 327.123993 243.0 349.105804 999.0 350.108704 254.0 453.764587 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334408 PEPMASS=453.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 274.1803 Da; putative annotation: N/A; putative formula: C13H27N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_2_NEG:scan:3886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334408 SCANS=12869 57.688202 84.0 59.014099 999.0 66.364502 84.0 70.941803 67.0 71.013901 452.0 71.447502 83.0 73.029701 133.0 73.590897 68.0 83.014 90.0 85.030098 215.0 89.024696 663.0 99.660797 114.0 101.024902 668.0 109.740898 83.0 113.024902 329.0 118.859703 76.0 119.035599 228.0 124.828201 88.0 156.104401 118.0 169.753799 90.0 291.1828 314.0 329.558685 81.0 385.24231 103.0 453.237305 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334409 PEPMASS=256.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 73.9825 Da; putative annotation: N/A; putative formula: C2H2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334409 SCANS=12870 66.034798 419.0 86.991402 44.0 94.029404 999.0 116.047699 151.0 123.0308 779.0 124.041 156.0 134.059097 244.0 164.0755 540.0 182.070694 253.0 256.060486 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334410 PEPMASS=373.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 196.057 Da; putative annotation: N/A; putative formula: C10H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_C1-C12_NEG:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334410 SCANS=12871 58.2355 13.0 59.174198 10.0 78.851799 11.0 85.029297 21.0 87.008202 112.0 87.930901 11.0 93.259499 11.0 99.008102 285.0 114.747101 10.0 120.830803 12.0 129.018494 736.0 130.022293 14.0 159.0298 40.0 173.520996 147.0 177.032806 12.0 177.040894 60.0 191.7789 11.0 195.035599 16.0 195.050095 999.0 196.054703 67.0 202.422302 13.0 202.887299 11.0 203.910706 12.0 272.535187 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334411 PEPMASS=675.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 496.2516 Da; putative annotation: N/A; putative formula: C20H36N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334411 SCANS=12872 52.495098 124.0 59.013199 999.0 64.607803 115.0 71.013298 467.0 85.029198 171.0 89.0242 563.0 101.024399 660.0 113.024399 298.0 119.035103 395.0 162.731598 138.0 179.056305 259.0 375.087585 164.0 403.634399 170.0 413.331085 168.0 431.05661 149.0 453.234406 290.0 615.285828 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334412 PEPMASS=1259.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1080.63 Da; putative annotation: N/A; putative formula: C64H84N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334412 SCANS=12873 50.1077 167.0 59.014198 300.0 66.538101 157.0 66.750504 192.0 71.014297 560.0 82.168404 164.0 87.0093 333.0 89.025002 905.0 101.025002 866.0 103.084801 150.0 113.025299 621.0 119.0364 301.0 125.025597 531.0 131.0354 153.0 143.035507 205.0 161.046204 466.0 179.057404 291.0 221.0672 284.0 242.345505 164.0 274.886414 182.0 277.217804 999.0 289.653992 185.0 365.114807 215.0 383.121002 805.0 397.138702 213.0 559.19043 283.0 703.229614 812.0 721.239319 949.0 739.257629 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334413 PEPMASS=1075.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 896.5909 Da; putative annotation: N/A; putative formula: C47H84N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:6209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334413 SCANS=12874 59.014099 295.0 62.132401 51.0 71.014198 481.0 72.9935 43.0 73.029701 113.0 73.090103 26.0 83.014099 139.0 85.0299 82.0 87.009102 256.0 89.024696 527.0 89.031097 36.0 95.014297 52.0 97.0299 107.0 99.009201 28.0 101.024803 638.0 101.032799 35.0 113.024902 519.0 119.0355 193.0 125.025101 356.0 131.035904 89.0 139.040604 37.0 143.035507 215.0 149.046402 37.0 161.046295 282.0 179.056595 223.0 181.051804 49.0 203.056396 191.0 221.067001 186.0 235.082993 228.0 245.067902 49.0 253.094696 62.0 255.233795 777.0 263.077698 51.0 277.218201 827.0 287.078491 26.0 305.088715 38.0 323.098206 35.0 365.108398 35.0 379.124695 232.0 383.119598 107.0 397.136688 318.0 407.119812 27.0 415.14801 95.0 439.145203 42.0 485.143799 28.0 541.180115 528.0 559.190002 999.0 559.301819 36.0 577.199707 252.0 815.437988 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334414 PEPMASS=577.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 414.0979 Da; putative annotation: N/A; putative formula: C23H10N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334414 SCANS=12875 51.057999 75.0 55.606701 86.0 56.393398 90.0 59.014 999.0 68.996101 248.0 71.014198 631.0 73.029404 89.0 85.029999 119.0 87.391602 103.0 89.024696 799.0 101.024597 210.0 112.985802 758.0 113.025299 210.0 119.0355 174.0 157.405594 85.0 202.590607 95.0 269.046204 134.0 293.047485 835.0 307.060913 237.0 311.057709 191.0 337.076202 124.0 366.072693 86.0 367.082611 109.0 398.969696 244.0 413.087585 514.0 427.104187 157.0 457.115997 136.0 547.11438 227.0 577.152527 229.0 577.271729 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334415 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 236.0314 Da; putative annotation: N/A; putative formula: C5H9N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:8898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334415 SCANS=12876 108.022003 10.0 135.044693 11.0 163.041901 24.0 173.058105 19.0 203.038803 15.0 209.058395 11.0 217.050903 34.0 249.0578 16.0 266.056488 14.0 266.068695 10.0 267.067413 186.0 280.069702 19.0 281.084015 23.0 282.091187 217.0 295.099304 19.0 297.110596 108.0 311.05661 41.0 325.074585 29.0 326.079712 405.0 340.001801 44.0 340.026611 10.0 341.100891 999.0 415.113708 21.0 429.14209 28.0 430.137299 20.0 445.16861 78.0 446.130096 25.0 446.148499 34.0 461.191803 13.0 489.151703 11.0 489.16391 16.0 505.175507 19.0 531.266113 17.0 541.164795 14.0 541.26062 26.0 541.325684 20.0 559.2099 12.0 575.314514 12.0 577.212708 22.0 577.24939 47.0 577.292114 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334416 PEPMASS=227.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 48.0376 Da; putative annotation: N/A; putative formula: C5H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A2_728:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334416 SCANS=12877 58.494202 69.0 59.012901 928.0 60.986301 99.0 63.543201 59.0 70.556999 64.0 71.0131 999.0 89.023903 944.0 99.008698 103.0 100.967598 141.0 101.001999 309.0 101.024399 209.0 113.024498 264.0 119.5009 73.0 142.991394 76.0 143.034698 171.0 161.0457 246.0 174.159302 82.0 181.0728 74.0 205.085999 83.0 207.087296 835.0 227.202301 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334417 PEPMASS=461.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 312.1946 Da; putative annotation: N/A; putative formula: C18H32S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4a-B-CC:scan:6192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334417 SCANS=12878 57.682999 131.0 59.012199 414.0 71.012199 617.0 82.677101 133.0 89.023003 999.0 101.022697 413.0 113.023003 283.0 125.245796 173.0 131.0336 317.0 149.044403 502.0 154.494904 178.0 164.353699 168.0 207.016693 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334418 PEPMASS=579.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 400.2471 Da; putative annotation: N/A; putative formula: C22H40O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:6476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334418 SCANS=12879 55.0173 41.0 56.578602 24.0 57.033001 25.0 59.012299 389.0 63.8974 21.0 70.408096 23.0 71.012299 761.0 72.991501 56.0 73.027901 158.0 73.696297 21.0 75.006897 31.0 83.012299 109.0 85.027901 204.0 87.007103 88.0 87.0438 28.0 89.022903 663.0 92.111801 76.0 95.012497 71.0 99.007301 80.0 101.022903 999.0 113.023003 478.0 119.033699 315.0 125.023399 47.0 131.034393 33.0 142.2733 29.0 143.033798 108.0 149.044998 36.0 159.028702 76.0 161.044495 330.0 175.038895 53.0 179.054901 83.0 181.0504 43.0 255.197098 28.0 273.782715 29.0 374.052307 31.0 387.695801 28.0 403.160614 45.0 417.157715 49.0 417.250488 514.0 544.095825 29.0 579.305908 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334419 PEPMASS=273.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 113.9959 Da; putative annotation: N/A; putative formula: C5H6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:1001650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334419 SCANS=12880 55.018101 225.0 65.001297 67.0 69.000504 65.0 80.529099 21.0 89.039299 444.0 90.042 252.0 105.034302 137.0 116.874702 101.0 117.070801 213.0 121.027802 334.0 121.062202 36.0 128.061798 77.0 130.041901 999.0 137.632706 37.0 143.051697 46.0 149.059006 30.0 158.038406 332.0 158.274796 40.0 159.045105 335.0 161.060898 223.0 162.075607 23.0 171.043503 228.0 173.006302 108.0 173.062103 384.0 175.039398 209.0 175.071304 12.0 185.063599 66.0 186.0616 57.0 189.055496 235.0 190.061295 61.0 201.056198 178.0 201.255402 47.0 201.436798 35.0 203.058701 71.0 205.013306 242.0 217.030197 56.0 217.052399 175.0 229.054306 56.0 233.151993 80.0 245.046707 528.0 245.083694 112.0 246.047699 157.0 246.188599 54.0 273.045685 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334420 PEPMASS=359.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 182.0951 Da; putative annotation: N/A; putative formula: C11H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334420 SCANS=12881 55.017899 122.0 57.033798 227.0 59.0103 18.0 59.013 377.0 61.9874 33.0 67.017998 30.0 70.358498 20.0 71.013199 942.0 72.016403 28.0 72.992599 206.0 73.028702 41.0 74.0242 20.0 75.008102 554.0 78.958504 24.0 79.956802 296.0 80.964401 20.0 82.212601 20.0 83.013397 72.0 84.020897 36.0 85.0243 30.0 85.029099 593.0 87.008301 285.0 87.947403 21.0 89.023903 29.0 92.083 43.0 93.033997 23.0 95.013397 33.0 96.959702 177.0 96.9692 20.0 99.008301 124.0 107.049896 122.0 109.029404 42.0 109.065804 267.0 113.024399 529.0 114.028 33.0 117.018898 38.0 118.029602 23.0 131.036804 78.0 132.045395 22.0 159.032806 201.0 160.040894 203.0 175.024902 42.0 182.022293 32.0 183.102203 102.0 200.033096 79.0 220.483994 20.0 279.088409 25.0 305.579102 19.0 358.056488 142.0 359.134888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334421 PEPMASS=612.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 419.106 Da; putative annotation: N/A; putative formula: C29H13N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334421 SCANS=12882 50.564499 174.0 55.245399 167.0 59.013699 869.0 71.013802 492.0 72.993103 999.0 78.959099 254.0 85.030098 230.0 89.0252 259.0 91.995201 317.0 92.783798 206.0 99.165001 211.0 103.004402 265.0 113.025497 259.0 133.765106 220.0 149.862305 225.0 155.396103 265.0 193.034698 247.0 240.030396 230.0 396.115601 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334422 PEPMASS=379.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Ser (delta mass: 173.963 Da; putative annotation: N/A; putative formula: C6H6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334422 SCANS=12883 87.055603 30.0 99.058098 12.0 104.0336 17.0 117.065804 13.0 131.045898 231.0 143.044403 18.0 145.061707 26.0 161.056793 156.0 175.071503 75.0 203.068497 10.0 205.082306 999.0 283.260803 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334423 PEPMASS=443.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 102.0346 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:4852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334423 SCANS=12884 57.031601 132.0 59.013 385.0 60.016998 108.0 61.9883 108.0 71.012802 506.0 73.0224 132.0 74.027397 108.0 83.009903 108.0 85.024597 253.0 86.978203 108.0 89.0242 385.0 95.013199 108.0 97.026497 132.0 98.967201 108.0 101.018997 506.0 103.170303 108.0 113.021698 999.0 116.927498 108.0 117.310799 108.0 119.035599 253.0 120.0467 108.0 124.977501 108.0 131.028595 253.0 131.979507 108.0 139.028198 108.0 143.031906 253.0 149.050598 132.0 161.047699 385.0 179.054596 506.0 181.013794 132.0 204.374298 108.0 237.065201 108.0 246.889206 108.0 262.994293 108.0 268.990204 132.0 270.00531 108.0 270.996887 108.0 280.928009 108.0 297.144806 108.0 298.9888 108.0 336.981506 108.0 338.037506 108.0 340.144104 108.0 341.106415 132.0 356.982513 108.0 360.896393 108.0 365.019714 108.0 389.030304 108.0 398.893585 108.0 422.964111 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334424 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 133.074 Da; putative annotation: N/A; putative formula: C5H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:2-2:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334424 SCANS=12885 57.572899 23.0 58.029701 145.0 59.0107 36.0 59.013901 999.0 71.013901 550.0 72.045197 24.0 78.2453 20.0 84.045303 28.0 85.029198 112.0 89.024399 112.0 93.654602 24.0 96.045197 52.0 98.061096 39.0 100.040398 295.0 101.024101 88.0 102.056198 79.0 111.955902 22.0 112.040604 37.0 113.024399 121.0 114.056099 567.0 117.8256 23.0 123.9021 49.0 126.056 308.0 130.051102 181.0 130.342407 21.0 138.055893 217.0 156.066696 194.0 167.655197 21.0 172.061401 38.0 180.087708 109.0 202.707794 25.0 204.087601 47.0 210.136307 33.0 222.098297 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334425 PEPMASS=519.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 260.03 Da; putative annotation: N/A; putative formula: C6H13O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:3_test:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334425 SCANS=12886 70.881302 10.0 78.959396 468.0 78.963898 20.0 80.029602 10.0 86.884804 11.0 96.970398 999.0 138.979996 75.0 168.989304 23.0 199.000793 22.0 241.013107 49.0 259.022614 416.0 264.089996 12.0 287.017792 13.0 294.772003 11.0 314.757202 12.0 315.223511 12.0 326.979614 10.0 328.701813 10.0 421.075714 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334426 PEPMASS=358.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-3-E030_IR02_20:scan:5388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334426 SCANS=12887 72.0075 26.0 80.7528 20.0 109.027901 31.0 109.689201 22.0 112.055298 21.0 122.036003 25.0 123.044098 28.0 135.044006 420.0 148.541107 25.0 154.620407 25.0 179.034195 248.0 196.060699 999.0 197.281204 27.0 289.759613 22.0 358.114105 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334427 PEPMASS=363.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (12Z,15Z)-9,10,11-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 35.9737 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:12553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334427 SCANS=12888 99.930099 46.0 119.092697 25.0 160.841797 117.0 162.832001 265.0 162.853195 29.0 171.103195 498.0 201.112198 294.0 290.995911 118.0 291.196991 197.0 309.199799 182.0 309.211792 284.0 327.196503 125.0 327.219299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334428 PEPMASS=422.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ofloxacin N-oxide (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_51NEG:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334428 SCANS=12889 51.819199 35.0 53.3624 42.0 59.538601 38.0 67.069 37.0 74.579903 35.0 75.7687 41.0 124.317703 47.0 129.763702 44.0 152.533005 37.0 173.477203 104.0 204.047302 84.0 205.042801 71.0 210.828506 51.0 213.088303 65.0 232.066696 86.0 235.131104 47.0 244.079193 86.0 255.090607 329.0 256.094299 791.0 257.075592 63.0 258.069885 135.0 272.099396 60.0 276.080902 218.0 291.104614 999.0 314.1315 51.0 317.1203 287.0 332.144104 785.0 361.109894 127.0 376.134399 852.0 378.149506 96.0 385.485687 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334429 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 87.9787 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334429 SCANS=12890 51.414001 25.0 52.1133 26.0 60.198601 25.0 62.703602 27.0 66.0336 705.0 69.033203 40.0 71.377701 46.0 72.044197 36.0 72.707901 26.0 73.460899 24.0 78.957901 38.0 79.9561 31.0 82.028099 40.0 83.012497 27.0 84.044098 117.0 87.883301 25.0 98.023499 76.0 110.0233 713.0 110.0597 44.0 111.018303 32.0 111.362503 30.0 112.022003 55.0 114.9496 31.0 126.054497 36.0 134.871307 28.0 154.013107 200.0 154.085495 154.0 160.840607 281.0 162.026093 26.0 162.837799 999.0 197.807205 452.0 198.003204 66.0 198.075699 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334430 PEPMASS=607.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 72.0213 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SIR24b:scan:6432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334430 SCANS=12891 58.004398 61.0 59.012199 529.0 62.367298 10.0 71.012199 780.0 72.991402 103.0 73.028 23.0 75.007401 14.0 83.011803 25.0 85.027802 99.0 87.007004 82.0 89.022797 999.0 92.189102 24.0 95.012199 47.0 96.958504 32.0 99.007301 22.0 101.015701 13.0 101.022797 679.0 101.029701 19.0 101.032799 14.0 113.022903 401.0 113.030998 17.0 119.033501 555.0 119.042198 21.0 125.022598 14.0 129.018295 15.0 131.033295 53.0 137.022995 33.0 143.033493 93.0 149.044205 37.0 157.023499 12.0 160.233505 13.0 161.044296 81.0 175.038696 11.0 179.054993 114.0 185.037003 22.0 190.145599 10.0 193.049698 53.0 199.876907 11.0 270.016907 12.0 299.018707 16.0 300.026886 21.0 301.03479 22.0 561.291626 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334431 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 404.2043 Da; putative annotation: Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside; putative formula: C19H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334431 SCANS=12892 50.556301 69.0 51.816601 73.0 52.4743 64.0 54.234901 66.0 57.168201 69.0 59.0131 276.0 60.972599 82.0 64.483002 70.0 65.197701 74.0 71.011902 69.0 71.013298 796.0 72.565903 82.0 73.028999 330.0 85.029099 382.0 87.008301 122.0 89.024101 289.0 91.912697 220.0 96.725601 94.0 99.008698 111.0 101.0242 999.0 113.0243 539.0 114.807701 92.0 125.024498 204.0 128.758408 84.0 131.034897 414.0 143.035202 200.0 146.955704 98.0 147.119995 81.0 158.979095 98.0 161.045303 782.0 169.014206 238.0 180.042496 199.0 195.065903 844.0 225.076996 425.0 240.045502 88.0 324.100189 233.0 327.216888 104.0 334.011902 100.0 339.123901 317.0 387.202698 451.0 388.208313 106.0 395.0383 96.0 464.245605 110.0 497.225403 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334432 PEPMASS=795.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 616.3988 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334432 SCANS=12893 59.012901 539.0 71.012802 425.0 73.028297 160.0 73.462799 155.0 85.028297 175.0 88.7724 141.0 89.023598 360.0 93.400002 156.0 101.0233 999.0 113.023804 169.0 161.044907 217.0 225.133301 267.0 247.102203 211.0 260.3703 153.0 294.919098 156.0 332.149902 183.0 504.990204 206.0 749.450684 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334433 PEPMASS=882.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 721.4363 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0,?.0?,?.0,?]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C39H63NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334433 SCANS=12894 71.012604 207.0 72.991898 18.0 73.028297 39.0 83.012604 35.0 85.028297 53.0 87.007401 19.0 89.023201 256.0 95.012604 18.0 99.007698 17.0 101.0233 275.0 103.038902 51.0 113.0233 165.0 115.039001 11.0 119.033897 123.0 125.023598 27.0 131.033905 32.0 143.033997 160.0 145.049606 13.0 161.044693 78.0 163.060394 60.0 179.055405 36.0 205.071503 69.0 289.092987 13.0 574.374573 50.0 720.434326 355.0 736.429199 11.0 882.486877 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334434 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 226.0621 Da; putative annotation: Pseudouridine; putative formula: C9H10N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334434 SCANS=12895 59.0131 369.0 59.547901 104.0 61.698502 94.0 61.987701 136.0 63.6521 92.0 71.013298 408.0 89.024002 545.0 113.023598 143.0 113.369003 105.0 119.034401 173.0 137.024307 161.0 153.019302 999.0 179.057205 164.0 205.087799 146.0 243.066101 212.0 323.096893 309.0 367.139801 134.0 459.11499 529.0 567.171021 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334435 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306599 Aloe-emodin (delta mass: 270.0526 Da; putative annotation: Fustin; putative formula: C15H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_501:scan:6789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334435 SCANS=12896 62.740101 39.0 75.982002 40.0 80.418999 37.0 81.383904 38.0 93.320198 40.0 100.555397 41.0 104.319099 40.0 107.014 138.0 107.135498 37.0 117.034599 593.0 121.873703 40.0 149.024597 337.0 151.003799 333.0 157.437103 40.0 159.044907 80.0 225.055695 144.0 227.034698 59.0 269.045593 999.0 271.655212 40.0 338.124908 41.0 368.098694 36.0 487.741211 40.0 518.814819 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334436 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 340.1005 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334436 SCANS=12897 56.597 65.0 59.0126 351.0 61.787701 54.0 68.399597 51.0 68.686996 44.0 71.012604 459.0 73.028297 97.0 75.007698 126.0 78.291603 50.0 78.798203 50.0 78.966698 54.0 85.028397 205.0 87.0075 77.0 88.375 49.0 88.986801 122.0 89.023201 830.0 89.511497 52.0 97.028198 63.0 99.007599 64.0 100.324898 58.0 101.0233 501.0 104.807297 52.0 104.857399 59.0 108.205299 48.0 108.282501 54.0 113.0233 999.0 113.724899 62.0 119.033897 169.0 121.246597 58.0 125.023499 85.0 131.034103 242.0 143.034103 119.0 149.044495 557.0 161.044601 501.0 179.055496 203.0 191.055298 74.0 198.504593 55.0 199.913498 65.0 207.769302 70.0 217.657898 649.0 217.671204 118.0 219.302597 61.0 221.066696 111.0 233.066498 111.0 286.715302 54.0 334.462311 58.0 359.905792 76.0 371.740997 59.0 418.99881 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334437 PEPMASS=342.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.8857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2025_neg:scan:4882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334437 SCANS=12898 59.013302 365.0 71.013603 479.0 71.049797 106.0 72.992897 210.0 73.029198 243.0 80.964996 275.0 83.013901 92.0 83.050102 104.0 85.029297 290.0 87.008598 423.0 87.044998 159.0 89.024399 115.0 97.029297 104.0 99.008797 172.0 99.045097 120.0 101.0243 578.0 113.0243 453.0 115.0401 166.0 116.907097 132.0 125.060799 109.0 127.040001 98.0 137.060593 108.0 141.055695 149.0 155.071304 112.0 159.0298 163.0 161.045395 999.0 163.076706 114.0 165.092102 122.0 167.108002 143.0 189.040405 330.0 213.092499 97.0 219.103195 113.0 255.101501 170.0 255.139099 296.0 275.09079 113.0 281.118286 165.0 281.138489 125.0 281.155396 111.0 290.549713 106.0 299.092896 202.0 299.128815 591.0 299.150085 289.0 299.166412 111.0 306.954498 474.0 325.127808 125.0 342.931488 223.0 343.083801 789.0 343.119385 742.0 343.139404 762.0 343.17569 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334438 PEPMASS=411.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 218.0939 Da; putative annotation: N/A; putative formula: C13H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334438 SCANS=12899 51.4538 31.0 57.034302 41.0 59.0135 111.0 59.127602 34.0 59.4701 39.0 71.013603 159.0 72.992897 149.0 73.029297 235.0 75.008499 148.0 85.029297 318.0 86.426498 39.0 89.0242 58.0 91.563004 43.0 95.013901 70.0 99.008598 92.0 101.0242 103.0 101.144096 45.0 103.003601 58.0 113.024399 999.0 113.031799 81.0 123.071198 36.0 126.178497 50.0 129.019302 162.0 131.034805 308.0 144.512405 40.0 157.014297 145.0 175.024796 501.0 191.107498 417.0 193.035706 117.0 205.123199 213.0 217.086807 56.0 235.060699 79.0 235.097702 239.0 249.1129 723.0 331.116791 66.0 343.139404 254.0 389.424896 42.0 411.074005 64.0 411.119598 92.0 411.167389 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334439 PEPMASS=483.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 60.0779 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_88RM_GW-4579-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run838:scan:2450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334439 SCANS=12900 59.0103 14.0 59.013199 217.0 71.013397 160.0 73.029099 46.0 81.034103 21.0 83.013496 25.0 83.049896 289.0 85.029198 60.0 89.024101 23.0 93.0345 51.0 95.013702 13.0 97.029503 14.0 99.008698 28.0 101.024399 163.0 103.040398 14.0 109.029503 246.0 111.045197 374.0 113.024399 84.0 121.029701 68.0 123.045197 777.0 125.024101 13.0 127.040001 20.0 137.024399 261.0 143.0354 16.0 145.0504 11.0 155.035004 576.0 159.030502 16.0 161.045593 302.0 163.061203 29.0 173.045502 14.0 273.098206 40.0 277.129089 97.0 285.097687 89.0 317.088898 98.0 423.129211 999.0 423.187012 635.0 447.131592 16.0 483.150085 16.0 483.208191 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334440 PEPMASS=523.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 20.0066 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334440 SCANS=12901 54.526501 61.0 59.013699 271.0 67.812897 63.0 71.013901 177.0 73.143402 72.0 78.482399 61.0 79.793297 63.0 89.024597 515.0 96.791397 62.0 99.396103 74.0 101.024498 231.0 109.121696 68.0 112.208504 55.0 112.985703 999.0 113.024498 136.0 117.1689 62.0 119.035202 82.0 121.680298 64.0 127.669296 72.0 131.720993 64.0 138.848495 65.0 145.514404 72.0 161.046005 104.0 174.9561 153.0 179.056595 441.0 199.477295 76.0 209.426895 70.0 214.026093 73.0 221.067001 274.0 221.465897 101.0 301.113098 67.0 318.930298 117.0 378.583588 67.0 423.998505 88.0 444.745209 64.0 463.08609 71.0 503.162506 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334441 PEPMASS=591.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 442.2561 Da; putative annotation: N/A; putative formula: C28H34N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334441 SCANS=12902 50.951302 29.0 52.601501 30.0 54.653 32.0 55.018101 37.0 59.013199 476.0 63.504299 34.0 65.949203 30.0 70.929802 35.0 71.011597 72.0 71.013397 972.0 72.9925 33.0 73.029099 233.0 83.013496 65.0 85.029198 302.0 85.103401 30.0 86.032402 47.0 89.0242 514.0 91.9123 34.0 91.914703 41.0 94.654503 38.0 95.013702 73.0 99.008598 183.0 101.024399 999.0 102.027603 69.0 106.575401 34.0 113.024498 527.0 119.035004 129.0 125.024101 47.0 131.035004 769.0 143.035095 103.0 159.0298 85.0 161.045502 546.0 162.049301 62.0 169.014206 61.0 173.636002 34.0 174.955994 69.0 179.056 68.0 253.093201 45.0 279.321503 35.0 289.181885 42.0 300.998413 45.0 309.208008 113.0 329.939697 38.0 413.254395 649.0 414.232208 42.0 414.256989 181.0 545.297119 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334442 PEPMASS=353.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GALACTOSE 1-PHOSPHATE (delta mass: 93.9802 Da; putative annotation: N/A; putative formula: C3H-2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:3823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334442 SCANS=12903 78.957001 472.0 79.957703 86.0 96.967796 426.0 99.056602 192.0 110.985497 204.0 124.009003 215.0 190.9496 67.0 219.122299 215.0 221.056503 216.0 222.996994 217.0 241.006699 372.0 241.021606 225.0 255.018204 456.0 255.037399 77.0 259.016815 817.0 334.992188 265.0 353.006989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334443 PEPMASS=836.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:1_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icos-9-en-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 82.0003 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_58.156:scan:2930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334443 SCANS=12904 253.2155 18.0 281.247894 201.0 305.247711 28.0 309.279205 753.0 329.245911 14.0 330.24881 13.0 335.294189 84.0 444.286407 34.0 462.297485 88.0 472.317993 16.0 490.32959 21.0 752.185425 10.0 754.569275 999.0 762.619202 13.0 768.572388 16.0 786.641418 23.0 836.57428 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334444 PEPMASS=430.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 281.0898 Da; putative annotation: N/A; putative formula: C13H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334444 SCANS=12905 52.593899 162.0 59.013199 394.0 70.593201 159.0 71.013199 857.0 73.522301 149.0 89.024101 999.0 95.145103 182.0 101.024696 194.0 104.642097 142.0 113.024399 281.0 125.024399 537.0 131.623993 162.0 149.046005 278.0 160.424698 163.0 293.088715 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334445 PEPMASS=386.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 207.9209 Da; putative annotation: N/A; putative formula: H2O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_17:scan:4492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334445 SCANS=12906 59.012299 564.0 69.032997 21.0 71.007698 11.0 71.012299 575.0 71.0168 14.0 73.027901 790.0 81.032997 63.0 83.012299 151.0 85.027802 37.0 87.007202 58.0 89.022797 520.0 95.0121 52.0 97.027901 521.0 99.0438 26.0 101.016998 15.0 101.022797 925.0 113.022903 274.0 115.038399 114.0 119.033401 88.0 125.022697 71.0 131.033096 55.0 133.049301 11.0 143.033401 241.0 143.0457 11.0 149.044205 29.0 161.044006 999.0 179.054703 481.0 198.236206 32.0 221.065796 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334446 PEPMASS=669.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 520.361 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334446 SCANS=12907 53.2411 210.0 58.023701 218.0 59.0131 473.0 62.026199 279.0 65.724503 223.0 71.013298 840.0 74.377899 237.0 85.029198 464.0 89.024101 781.0 91.912399 345.0 91.914902 520.0 93.412498 250.0 97.276001 247.0 97.693604 281.0 99.008301 317.0 101.0243 999.0 106.738403 273.0 107.824097 255.0 108.180702 233.0 111.266998 245.0 113.024399 628.0 115.039703 256.0 131.034897 598.0 141.895493 268.0 147.342606 235.0 178.212097 334.0 208.252594 274.0 222.613998 259.0 264.045593 314.0 267.747803 282.0 284.104401 265.0 317.506287 290.0 351.126709 290.0 380.019714 272.0 398.786407 308.0 443.339691 294.0 491.360107 591.0 491.855286 274.0 492.364105 439.0 599.05072 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334447 PEPMASS=435.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 256.0945 Da; putative annotation: N/A; putative formula: C12H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334447 SCANS=12908 56.435299 223.0 59.012402 795.0 70.486 376.0 70.489403 206.0 71.012398 843.0 73.028 215.0 85.028099 314.0 89.023003 227.0 101.023003 735.0 109.0644 201.0 111.133102 206.0 112.565201 188.0 113.022598 401.0 119.033401 223.0 151.075394 468.0 161.0439 245.0 313.127411 999.0 357.118408 311.0 389.144897 507.0 435.149109 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334448 PEPMASS=1197.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 633.2189 Da; putative annotation: N/A; putative formula: C32H38N5O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334448 SCANS=12909 95.054298 72.0 127.040298 888.0 128.042007 40.0 147.001007 31.0 150.0056 32.0 162.054901 152.0 163.966095 35.0 165.061798 27.0 181.048096 24.0 189.013199 26.0 219.061996 145.0 220.100006 220.0 228.064896 41.0 230.082703 162.0 243.065399 25.0 252.064102 29.0 253.002701 25.0 272.082001 24.0 300.083496 60.0 300.122009 25.0 309.0336 27.0 322.070587 223.0 322.274292 29.0 323.076599 67.0 332.123108 60.0 334.114899 56.0 338.190887 26.0 340.088287 23.0 340.116486 24.0 354.0961 516.0 354.173889 27.0 355.106903 32.0 357.929108 32.0 370.134705 69.0 384.137787 23.0 392.131409 29.0 397.945312 35.0 402.153015 53.0 418.100006 30.0 424.143097 114.0 532.164978 57.0 564.212708 999.0 565.205688 234.0 586.136292 26.0 586.18927 525.0 587.188477 136.0 594.007019 25.0 793.241577 40.0 1151.415161 42.0 1153.423218 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334449 PEPMASS=1271.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 768.2212 Da; putative annotation: N/A; putative formula: C48H37N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334449 SCANS=12910 89.0242 25.0 93.033699 28.0 101.024399 31.0 103.056099 17.0 113.023598 44.0 119.034798 54.0 121.065598 38.0 127.039497 23.0 131.049301 370.0 132.052795 15.0 135.045303 21.0 147.044403 999.0 148.047104 48.0 149.060303 576.0 150.064194 14.0 151.039597 21.0 161.042999 17.0 163.041 59.0 169.052704 16.0 175.039505 425.0 176.045807 20.0 179.056503 53.0 181.050797 19.0 193.0513 272.0 194.0522 18.0 209.096603 16.0 235.113907 36.0 251.104797 11.0 253.085693 51.0 279.099915 33.0 297.115906 89.0 298.117493 15.0 323.088104 17.0 337.093414 37.0 341.10379 215.0 342.111115 27.0 355.103485 249.0 356.107086 22.0 361.117798 17.0 373.11441 16.0 379.122589 13.0 485.143799 39.0 503.156708 888.0 504.1586 157.0 505.155487 18.0 545.168091 73.0 546.169678 18.0 809.23938 24.0 915.281128 17.0 1063.340454 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334450 PEPMASS=469.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 46.0219 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-2-Neg_01_5814:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334450 SCANS=12911 99.008003 63.0 101.0242 78.0 101.299797 36.0 113.019798 90.0 114.198502 42.0 114.407799 50.0 117.019302 87.0 122.022697 39.0 125.026001 66.0 127.114197 61.0 131.034607 203.0 144.485199 32.0 149.048096 59.0 190.789703 32.0 203.257996 54.0 211.262299 32.0 211.381104 32.0 228.145294 32.0 230.480698 36.0 252.394608 34.0 253.770004 36.0 269.044495 108.0 269.530701 32.0 277.091187 32.0 291.181 261.0 291.401093 35.0 298.834503 36.0 300.908203 67.0 300.990387 32.0 303.292786 43.0 311.845612 71.0 315.953613 65.0 318.876312 38.0 319.359314 32.0 320.489685 32.0 360.145294 32.0 405.213593 65.0 423.224609 999.0 423.530212 31.0 423.643005 51.0 423.935699 36.0 424.019806 30.0 424.079315 38.0 424.182892 35.0 424.225586 180.0 424.363098 30.0 425.232605 51.0 434.959686 30.0 435.810791 32.0 446.6828 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334451 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:5565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334451 SCANS=12912 59.0121 676.0 71.012199 661.0 72.991402 999.0 73.027901 191.0 76.562698 78.0 85.027901 300.0 89.022499 115.0 101.022903 740.0 113.023003 335.0 118.937202 80.0 121.237099 83.0 133.012802 132.0 136.363693 77.0 163.023407 499.0 192.404694 97.0 193.034393 877.0 215.197906 86.0 248.254303 79.0 262.797089 82.0 273.256989 90.0 283.066406 416.0 283.263397 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334452 PEPMASS=285.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 106.0055 Da; putative annotation: N/A; putative formula: C6H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334452 SCANS=12913 59.013699 183.0 71.013802 106.0 85.029404 14.0 89.024399 276.0 89.027702 10.0 101.024399 84.0 108.021698 325.0 109.029503 67.0 113.024498 94.0 119.035004 118.0 121.029503 13.0 123.045197 56.0 131.035004 18.0 143.035004 43.0 149.045593 18.0 151.039993 10.0 152.011505 391.0 153.019302 209.0 161.045593 73.0 179.056198 314.0 202.078796 46.0 285.061493 999.0 285.077606 13.0 285.098114 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334453 PEPMASS=315.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 43.9758 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P2:scan:15761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334453 SCANS=12914 116.059502 77.0 154.948395 999.0 229.039398 930.0 271.041412 669.0 271.054504 207.0 271.054504 438.0 271.054504 669.0 315.044006 284.0 315.044006 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334454 PEPMASS=643.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 464.2606 Da; putative annotation: N/A; putative formula: C27H44S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A8_172:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334454 SCANS=12915 52.725201 135.0 59.0131 859.0 59.370701 135.0 62.279301 130.0 66.375504 150.0 71.0131 488.0 73.960197 150.0 85.029198 285.0 85.623497 153.0 86.2006 132.0 89.024002 517.0 101.0242 467.0 113.023903 327.0 119.034897 169.0 143.330093 192.0 179.056305 349.0 192.4935 174.0 197.843399 148.0 203.578094 156.0 249.621994 161.0 481.267609 250.0 486.588013 186.0 643.317627 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334455 PEPMASS=608.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 429.3086 Da; putative annotation: N/A; putative formula: C23H43NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334455 SCANS=12916 59.010201 144.0 59.012901 603.0 68.0942 140.0 71.013 460.0 77.468201 137.0 85.029099 244.0 89.024101 175.0 91.891998 221.0 101.0242 530.0 113.024498 314.0 114.197899 188.0 117.879997 142.0 161.045502 461.0 242.027802 158.0 244.710205 161.0 286.508301 172.0 301.350006 152.0 312.553101 169.0 346.778503 162.0 403.303314 351.0 428.0242 182.0 510.685699 174.0 565.362122 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334456 PEPMASS=463.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 284.1629 Da; putative annotation: N/A; putative formula: C16H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G3:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334456 SCANS=12917 54.786201 71.0 57.033901 548.0 57.978802 59.0 59.013302 806.0 62.620098 61.0 70.033501 75.0 71.013298 345.0 73.0289 75.0 85.028999 163.0 89.024399 382.0 97.029099 68.0 99.044998 999.0 99.139397 79.0 100.7425 75.0 101.024498 473.0 113.024902 245.0 125.024399 278.0 131.034698 91.0 133.510895 76.0 139.958298 80.0 151.040894 134.0 157.123993 82.0 161.046204 228.0 182.041901 80.0 247.979401 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334457 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334457 SCANS=12918 57.033401 50.0 59.012798 550.0 69.033302 46.0 71.012802 191.0 72.991898 102.0 73.028503 230.0 75.007698 231.0 80.963997 89.0 81.033501 86.0 83.012802 289.0 83.049103 43.0 85.028397 466.0 85.999496 34.0 87.001701 52.0 87.007698 944.0 87.0438 50.0 89.023399 518.0 95.049004 57.0 97.028297 79.0 99.007599 72.0 99.044098 146.0 101.023399 266.0 103.002602 42.0 111.0439 66.0 113.023102 150.0 113.059601 38.0 115.039001 129.0 117.017998 92.0 123.043999 70.0 125.023598 69.0 129.017899 71.0 131.034195 69.0 139.0392 38.0 143.034302 174.0 145.049805 41.0 147.044098 77.0 147.055801 47.0 147.092102 75.0 148.039307 50.0 155.033905 39.0 157.049393 42.0 177.039795 42.0 191.034393 52.0 191.083603 36.0 203.055801 40.0 217.035095 38.0 217.070694 69.0 225.621796 40.0 235.044098 52.0 235.081802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334458 PEPMASS=456.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 263.0628 Da; putative annotation: N/A; putative formula: C6H5N11O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:5196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334458 SCANS=12919 59.012699 72.0 68.994698 68.0 71.012802 70.0 72.991997 141.0 73.028503 53.0 73.039497 16.0 80.964104 21.0 82.029198 15.0 85.028503 87.0 87.007599 17.0 89.0233 110.0 96.008102 33.0 101.023201 92.0 103.002502 127.0 111.019302 21.0 112.984398 327.0 113.023499 230.0 113.034401 77.0 114.018799 24.0 114.055099 84.0 120.011902 15.0 128.034195 67.0 129.018204 110.0 131.034195 119.0 131.045395 51.0 138.055099 17.0 139.039093 16.0 142.013504 235.0 146.045105 18.0 149.044998 21.0 154.013596 27.0 157.013306 31.0 163.024094 26.0 166.0867 114.0 172.024002 175.0 175.024307 42.0 182.045898 18.0 193.0345 999.0 194.037003 21.0 210.077301 38.0 226.119003 30.0 227.139801 40.0 244.045502 33.0 262.056213 593.0 263.059692 25.0 324.118896 20.0 325.140106 37.0 438.202087 18.0 439.184906 36.0 456.213501 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334459 PEPMASS=861.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 682.3785 Da; putative annotation: N/A; putative formula: C33H62O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:13281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334459 SCANS=12920 54.047001 72.0 59.013199 620.0 61.443199 73.0 65.161201 65.0 71.013199 539.0 73.9981 90.0 77.104599 78.0 87.008499 244.0 89.024101 999.0 91.308998 72.0 94.451897 79.0 101.0243 604.0 106.666496 86.0 112.985703 408.0 113.024399 390.0 119.035103 228.0 125.0243 222.0 127.831596 102.0 131.035004 130.0 143.034607 106.0 149.006897 77.0 157.0867 156.0 159.102997 198.0 161.0457 251.0 179.055893 227.0 221.066895 92.0 255.232697 396.0 256.235901 95.0 277.217194 140.0 359.243713 104.0 398.461304 111.0 491.521606 97.0 543.155823 86.0 559.18811 247.0 561.908875 93.0 653.672913 99.0 691.021118 100.0 707.741394 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334460 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334460 SCANS=12921 53.518398 46.0 59.0131 332.0 65.8675 50.0 71.013199 299.0 78.206398 56.0 85.0289 297.0 87.008202 259.0 89.024002 809.0 92.625 54.0 93.542603 52.0 95.1064 51.0 96.959702 182.0 97.588799 64.0 101.024101 316.0 111.008598 716.0 113.024399 228.0 115.039803 67.0 119.034798 197.0 122.8787 53.0 124.380898 65.0 129.019394 93.0 131.034805 64.0 133.371994 54.0 135.066406 101.0 143.034698 96.0 161.045593 270.0 163.063995 61.0 165.055603 112.0 166.910095 68.0 169.143997 59.0 179.056198 212.0 180.066498 348.0 191.019608 999.0 191.034698 61.0 195.0121 63.0 200.420593 68.0 210.953796 104.0 235.024597 114.0 235.081406 103.0 264.191711 61.0 267.963287 69.0 279.014587 67.0 296.95459 142.0 297.119202 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334461 PEPMASS=939.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385650-01![(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 152.013 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334461 SCANS=12922 113.033897 26.0 117.167397 26.0 118.222397 27.0 123.008202 67.0 124.015198 47.0 125.023499 147.0 148.747192 145.0 148.758102 67.0 151.002701 39.0 159.146194 36.0 161.023102 45.0 166.998398 67.0 168.005707 55.0 169.013199 914.0 173.532196 90.0 173.550903 79.0 211.023499 57.0 218.046204 36.0 224.218307 45.0 271.045105 61.0 271.457397 43.0 277.036499 61.0 295.044708 129.0 300.026489 103.0 300.998108 244.0 313.055908 198.0 357.475891 44.0 447.059387 113.0 451.37619 43.0 463.085693 173.0 465.066711 368.0 483.074585 127.0 617.076416 287.0 635.089111 250.0 661.377625 44.0 786.942993 78.0 787.0979 999.0 788.0979 143.0 939.112183 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334462 PEPMASS=540.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 320.1296 Da; putative annotation: N/A; putative formula: C14H24O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334462 SCANS=12923 55.017799 40.0 58.028702 116.0 59.012699 440.0 69.033501 16.0 71.012802 92.0 73.028198 15.0 82.028603 26.0 83.012703 111.0 86.023804 31.0 87.007698 66.0 89.0233 295.0 89.029602 13.0 94.028801 21.0 97.028503 39.0 98.023804 25.0 99.007698 56.0 100.039299 999.0 101.0233 342.0 111.007599 18.0 112.0392 146.0 113.0233 13.0 119.033798 327.0 124.039299 73.0 125.023201 97.0 126.055099 14.0 128.034195 37.0 136.039093 35.0 138.054703 31.0 140.034195 80.0 142.049896 181.0 152.034607 21.0 154.050095 96.0 160.060806 22.0 166.050003 278.0 167.034195 13.0 168.0298 16.0 170.045197 21.0 178.050201 17.0 182.045593 15.0 184.060699 143.0 196.060593 41.0 200.055603 32.0 202.071396 665.0 214.071701 13.0 217.645493 39.0 220.082504 14.0 256.082397 671.0 291.127899 147.0 459.15921 56.0 494.206604 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334463 PEPMASS=742.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 401.1093 Da; putative annotation: N/A; putative formula: C17H19N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334463 SCANS=12924 55.523899 14.0 57.711498 15.0 59.0135 64.0 60.577301 40.0 71.013702 61.0 89.0243 221.0 101.024399 86.0 104.412697 15.0 111.375603 16.0 113.024399 52.0 118.720901 16.0 119.034897 318.0 125.024399 145.0 131.035904 16.0 139.145401 16.0 143.034897 56.0 161.0457 73.0 179.056 999.0 221.066895 74.0 305.087708 210.0 323.098389 603.0 383.11911 225.0 503.16391 81.0 517.863892 18.0 545.172913 866.0 587.184021 147.0 605.192688 40.0 742.217896 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334464 PEPMASS=532.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 371.1792 Da; putative annotation: N/A; putative formula: C14H29NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334464 SCANS=12925 59.013599 38.0 71.013802 54.0 73.029297 64.0 83.013603 30.0 87.008598 11.0 89.024399 107.0 92.064903 10.0 97.029503 96.0 101.0243 289.0 113.0242 38.0 115.039902 40.0 119.034798 58.0 125.0243 16.0 143.035095 154.0 149.044998 19.0 161.045502 999.0 179.056 339.0 190.1091 18.0 221.065796 38.0 263.076996 113.0 341.108612 137.0 387.113403 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334465 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 64.0458 Da; putative annotation: N/A; putative formula: C4H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C1:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334465 SCANS=12926 59.013199 823.0 59.6091 304.0 63.0443 251.0 64.802902 233.0 64.806297 236.0 66.0112 260.0 69.308296 268.0 71.013298 472.0 89.024101 999.0 101.024597 604.0 113.0242 274.0 119.035103 441.0 200.325897 327.0 278.88089 285.0 408.805206 275.0 561.823792 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334466 PEPMASS=573.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 394.2361 Da; putative annotation: N/A; putative formula: C23H38OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:7995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334466 SCANS=12927 57.0611 335.0 58.719799 315.0 59.012798 369.0 60.866001 363.0 66.824501 301.0 67.133003 310.0 71.012802 921.0 83.804199 315.0 85.776199 297.0 87.272499 313.0 89.023399 805.0 101.023399 999.0 101.352402 300.0 113.0233 446.0 119.034599 335.0 121.778801 302.0 149.044403 841.0 155.920197 346.0 160.780502 346.0 161.044601 333.0 220.926498 357.0 242.751801 354.0 245.039001 332.0 349.428009 329.0 411.031006 397.0 527.285828 935.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334467 PEPMASS=546.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 397.2102 Da; putative annotation: N/A; putative formula: C20H31NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F12:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334467 SCANS=12928 55.419899 230.0 59.013302 386.0 71.013397 701.0 76.940498 226.0 89.0242 725.0 90.755302 282.0 94.431297 215.0 101.024399 654.0 113.0243 365.0 121.798302 267.0 122.271301 256.0 124.442703 261.0 124.832603 279.0 131.034607 382.0 143.248901 213.0 149.045395 774.0 155.812607 281.0 170.235397 274.0 197.072601 286.0 258.164703 290.0 371.207794 999.0 398.614807 268.0 462.361908 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334468 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F11:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334468 SCANS=12929 53.4142 24.0 53.865799 25.0 55.608299 28.0 59.013302 405.0 59.715698 26.0 65.313499 28.0 66.676498 37.0 67.609901 29.0 68.259804 29.0 69.0336 33.0 71.013397 555.0 72.583603 29.0 73.029099 77.0 83.621498 31.0 84.848297 33.0 85.029198 45.0 89.0242 999.0 97.029404 88.0 99.008598 179.0 101.024498 155.0 104.491798 34.0 113.024399 124.0 115.039803 49.0 119.034698 62.0 125.024498 599.0 125.033302 38.0 131.035294 139.0 143.035995 64.0 149.046097 164.0 153.019196 37.0 168.042892 148.0 178.186996 41.0 183.065796 51.0 191.056107 105.0 194.295197 32.0 225.406097 32.0 233.066406 389.0 234.975098 40.0 246.034897 32.0 291.417694 33.0 293.087799 545.0 344.047211 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334469 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 120.0583 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_2:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334469 SCANS=12930 57.0336 210.0 59.013 631.0 61.982201 165.0 71.012802 952.0 73.028603 325.0 79.956497 382.0 80.9646 652.0 83.013 217.0 85.028702 507.0 86.402397 167.0 87.007797 306.0 89.023499 269.0 95.049698 191.0 96.959297 667.0 97.028801 239.0 99.044296 309.0 101.023399 840.0 103.117401 189.0 112.984398 166.0 113.023499 201.0 123.044701 277.0 125.024002 264.0 126.904602 518.0 127.038902 201.0 137.060196 212.0 138.614807 194.0 149.349594 172.0 161.045593 498.0 167.070404 166.0 177.055603 216.0 184.690201 170.0 219.1931 737.0 244.6604 179.0 269.102295 999.0 303.159393 230.0 332.150208 167.0 415.15979 236.0 461.095215 177.0 461.15329 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334470 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS9914:Pool_pos_Met_3:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334470 SCANS=12931 52.018799 157.0 52.019001 189.0 52.019199 161.0 52.095402 113.0 52.0956 116.0 54.0341 159.0 54.034302 294.0 54.0345 437.0 54.034698 453.0 54.034901 293.0 54.035099 131.0 66.033798 232.0 66.033997 521.0 66.034302 846.0 66.034599 999.0 66.034897 713.0 66.035202 382.0 71.013603 112.0 72.991997 225.0 72.992302 399.0 72.992699 553.0 72.992996 489.0 72.993301 293.0 82.0289 147.0 82.029297 236.0 82.029701 264.0 82.030098 220.0 82.030502 116.0 84.044701 195.0 84.045097 256.0 84.045502 246.0 84.045898 172.0 87.0075 220.0 87.007896 369.0 87.0084 475.0 87.008797 375.0 87.009201 212.0 110.022499 123.0 110.023102 335.0 110.023697 571.0 110.024399 717.0 110.025002 535.0 110.025597 298.0 118.941498 134.0 118.9422 133.0 128.033096 190.0 128.033905 337.0 128.034698 457.0 128.0354 370.0 128.036194 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334471 PEPMASS=418.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 220.131 Da; putative annotation: N/A; putative formula: C10H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334471 SCANS=12932 71.012299 27.0 72.9916 19.0 73.028 22.0 73.720596 10.0 80.049103 12.0 81.032898 30.0 82.028297 251.0 82.952599 86.0 83.012299 158.0 84.044098 23.0 84.9496 37.0 85.028099 33.0 92.049103 42.0 94.028397 67.0 95.012199 13.0 98.023499 35.0 98.0597 12.0 99.007401 18.0 99.080101 28.0 101.022903 323.0 107.035896 24.0 108.043999 581.0 110.023399 28.0 110.060204 20.0 111.007301 18.0 112.038902 149.0 113.095703 14.0 114.054703 33.0 124.039101 58.0 126.054703 43.0 129.0905 28.0 130.085098 16.0 134.023102 14.0 136.039093 601.0 142.050003 56.0 157.122192 15.0 165.091095 25.0 183.101501 18.0 198.039505 113.0 201.112701 18.0 219.123093 999.0 224.067307 12.0 235.130798 11.0 303.135406 16.0 377.847412 11.0 418.19989 13.0 418.282288 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334472 PEPMASS=527.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 334.2144 Da; putative annotation: N/A; putative formula: C20H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334472 SCANS=12933 57.033298 22.0 59.012501 121.0 60.991699 12.0 71.012398 91.0 72.9916 56.0 73.027901 16.0 75.007301 54.0 85.022797 10.0 85.028 239.0 87.0075 21.0 89.023003 37.0 95.012398 67.0 99.007004 67.0 101.022903 19.0 103.002197 50.0 113.014999 18.0 113.022903 319.0 115.002502 26.0 117.017899 36.0 129.018402 24.0 131.034393 10.0 175.024002 84.0 175.075394 14.0 193.034302 61.0 287.201508 16.0 289.217896 27.0 321.206512 999.0 351.217102 671.0 527.24939 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334473 PEPMASS=509.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 342.0483 Da; putative annotation: N/A; putative formula: C18H15O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334473 SCANS=12934 57.033298 19.0 57.974201 15.0 61.987 23.0 81.033203 51.0 83.012299 81.0 92.1772 53.0 95.049103 11.0 95.7313 10.0 96.867599 11.0 107.469597 11.0 109.028099 43.0 123.0439 313.0 125.023102 306.0 126.026398 25.0 129.976303 12.0 135.044006 34.0 146.9599 79.0 149.023407 29.0 151.002396 22.0 160.976303 21.0 163.038406 13.0 167.033997 999.0 168.037704 76.0 174.9552 156.0 179.034195 27.0 179.297806 12.0 188.7341 13.0 189.017395 25.0 191.035706 22.0 203.070007 12.0 227.031693 21.0 235.972198 12.0 245.082596 25.0 267.063293 63.0 271.062012 33.0 289.072113 547.0 290.075897 74.0 304.91391 114.0 311.053986 587.0 312.056702 78.0 318.486511 13.0 347.030914 66.0 410.2099 12.0 443.898193 12.0 451.125305 12.0 473.105194 77.0 474.106812 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334474 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 206.0793 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334474 SCANS=12935 55.017399 43.0 57.033199 56.0 59.009701 30.0 59.012402 422.0 61.9869 174.0 71.012398 430.0 72.991699 64.0 73.028 148.0 83.012497 49.0 85.028 209.0 87.007202 97.0 89.023102 367.0 95.012604 46.0 95.048798 117.0 99.0075 56.0 101.023003 430.0 102.026497 33.0 111.007401 784.0 112.010803 72.0 112.984398 37.0 113.023102 196.0 118.964996 35.0 119.033699 45.0 131.033798 35.0 144.980499 35.0 146.959106 36.0 149.043793 36.0 150.981903 33.0 161.044495 127.0 170.960098 173.0 173.008301 90.0 175.060394 66.0 179.055206 32.0 190.986206 50.0 196.976196 179.0 198.955505 136.0 198.992203 31.0 215.7612 30.0 218.9823 97.0 219.049896 49.0 223.081894 343.0 224.085495 33.0 240.966003 39.0 250.922501 95.0 286.972107 372.0 287.422394 32.0 287.974609 32.0 355.088898 41.0 355.124786 999.0 355.169189 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334475 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 134.0587 Da; putative annotation: N/A; putative formula: C5H10O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334475 SCANS=12936 55.0186 108.0 58.890598 47.0 59.011101 51.0 59.013802 445.0 65.1698 56.0 69.034599 132.0 71.014 758.0 73.029602 139.0 80.965302 191.0 81.034599 133.0 83.014099 390.0 85.029701 336.0 87.009201 226.0 89.024803 308.0 95.014 132.0 96.960098 142.0 97.029503 121.0 99.008904 94.0 99.044998 66.0 101.024498 736.0 109.0298 246.0 111.008797 999.0 111.044998 112.0 113.024498 470.0 123.008904 69.0 123.044998 75.0 125.0243 158.0 129.019196 208.0 131.0354 61.0 136.040604 54.0 137.024796 60.0 139.040298 53.0 141.019394 95.0 143.035095 395.0 149.0457 51.0 151.039902 59.0 153.019196 216.0 155.0354 94.0 163.061203 192.0 169.048294 46.0 179.107101 52.0 190.087296 65.0 207.113693 97.0 231.051193 145.0 251.023895 51.0 251.103806 261.0 263.077698 396.0 295.016388 60.0 295.048187 210.0 295.097992 663.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334476 PEPMASS=885.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 113.9945 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8455:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334476 SCANS=12937 71.5037 28.0 96.991501 14.0 99.987099 10.0 107.011002 21.0 150.809402 15.0 151.000198 35.0 186.131393 22.0 211.040497 19.0 242.820602 15.0 243.037704 19.0 271.026886 40.0 283.023407 18.0 284.215698 22.0 297.377808 16.0 299.020599 781.0 299.503693 18.0 300.028809 241.0 301.035706 240.0 303.881897 40.0 313.032196 13.0 323.011688 13.0 326.363586 16.0 343.050598 35.0 350.956909 14.0 462.079498 344.0 463.084015 114.0 464.107086 16.0 609.146729 216.0 610.149597 16.0 628.171387 17.0 631.133728 13.0 633.143372 38.0 770.517029 23.0 771.19928 999.0 772.197327 160.0 773.168518 14.0 793.162415 24.0 794.223022 11.0 805.997498 24.0 806.993225 18.0 857.207581 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334477 PEPMASS=527.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 348.1779 Da; putative annotation: N/A; putative formula: C16H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334477 SCANS=12938 55.7519 93.0 59.013901 999.0 64.469498 116.0 65.056702 93.0 68.995697 301.0 71.013802 690.0 73.029297 196.0 78.398697 121.0 78.959297 189.0 89.024498 432.0 90.799797 103.0 91.457001 235.0 91.463203 534.0 101.024399 269.0 112.985802 270.0 113.024498 164.0 119.034897 178.0 143.035599 168.0 149.046707 135.0 158.279297 131.0 161.046204 265.0 161.381393 119.0 191.056198 275.0 212.819794 126.0 243.258194 134.0 313.618896 146.0 316.391907 143.0 349.187408 463.0 440.789795 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334478 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 116.047 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-SIR12e:scan:3554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334478 SCANS=12939 54.344898 70.0 59.012299 259.0 61.620998 69.0 67.777901 74.0 69.847397 83.0 71.0121 420.0 73.705803 68.0 75.994499 79.0 77.949203 73.0 80.817001 80.0 84.611801 89.0 85.027702 111.0 89.022797 340.0 92.188103 127.0 92.193298 96.0 93.9338 104.0 101.022598 258.0 111.007004 603.0 113.022797 128.0 115.001801 117.0 115.038696 178.0 119.033997 135.0 122.728699 94.0 133.049393 394.0 138.322205 87.0 154.997101 136.0 157.138794 79.0 175.023605 237.0 177.356705 83.0 295.103302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334479 PEPMASS=639.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 476.2265 Da; putative annotation: N/A; putative formula: C23H40O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C5:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334479 SCANS=12940 59.010601 81.0 59.013302 999.0 60.284801 52.0 63.698399 55.0 64.8162 55.0 69.775703 60.0 71.013298 81.0 73.0289 130.0 78.201897 60.0 80.058998 63.0 89.0243 101.0 101.024498 360.0 103.040199 198.0 119.035301 85.0 122.291199 66.0 122.6707 69.0 143.034897 97.0 149.263596 66.0 156.669006 70.0 163.0616 230.0 182.376205 76.0 189.128998 103.0 205.071793 130.0 207.138901 755.0 251.129303 204.0 270.470001 67.0 280.4422 69.0 313.16571 984.0 313.196503 97.0 438.153687 69.0 514.240906 73.0 542.669983 81.0 581.250916 85.0 626.259216 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334480 PEPMASS=340.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 75.0517 Da; putative annotation: N/A; putative formula: H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334480 SCANS=12941 65.003799 44.0 87.0233 52.0 93.035202 129.0 95.642403 52.0 105.035797 67.0 107.050003 40.0 119.035004 86.0 119.180801 65.0 121.029503 58.0 121.568298 22.0 122.035301 77.0 123.043404 52.0 132.0215 153.0 132.503204 40.0 132.987305 24.0 133.000504 31.0 133.030106 273.0 134.033493 72.0 136.155106 32.0 148.463501 37.0 149.023102 75.0 161.024796 773.0 161.184204 25.0 161.240799 39.0 161.449799 28.0 161.950394 25.0 162.0298 44.0 190.053604 47.0 191.033005 66.0 193.0168 54.0 265.094696 999.0 265.181396 21.0 265.298309 44.0 265.351715 21.0 265.496002 40.0 265.880615 26.0 266.101196 51.0 266.25589 43.0 266.319702 34.0 266.506409 25.0 268.673187 24.0 280.120789 313.0 280.437592 30.0 280.746796 27.0 281.023712 28.0 281.125397 128.0 281.2565 21.0 281.384186 22.0 282.478088 21.0 283.074402 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334481 PEPMASS=665.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 187.9872 Da; putative annotation: N/A; putative formula: C6H5O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:9793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334481 SCANS=12942 50.028099 80.0 55.970798 66.0 60.953999 69.0 68.425903 95.0 76.994202 82.0 77.571198 72.0 79.398697 78.0 79.754097 79.0 80.147903 74.0 83.082802 94.0 86.050903 74.0 86.771896 78.0 87.808296 71.0 91.914101 118.0 95.667503 73.0 99.2575 84.0 105.232597 73.0 106.431396 94.0 121.029701 184.0 147.045395 145.0 147.190903 106.0 154.523895 93.0 169.014404 267.0 179.071304 170.0 205.086807 558.0 323.855286 95.0 327.123688 999.0 328.128113 311.0 466.103302 99.0 477.17569 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334482 PEPMASS=329.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 136.0869 Da; putative annotation: N/A; putative formula: C5H8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:8452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334482 SCANS=12943 57.033001 50.0 59.012402 476.0 62.696701 43.0 64.020699 51.0 71.012398 154.0 72.991699 257.0 73.027901 82.0 78.957497 46.0 82.430199 38.0 85.027901 372.0 89.022598 252.0 89.604202 42.0 95.012497 110.0 99.007103 117.0 100.901199 51.0 101.022903 101.0 103.002098 144.0 113.022697 737.0 114.165398 48.0 116.970901 161.0 124.005501 125.0 125.0952 88.0 127.111 133.0 129.018097 65.0 131.033005 97.0 145.096207 55.0 152.994202 59.0 153.090195 58.0 171.100494 257.0 174.990799 183.0 175.023499 72.0 185.115707 48.0 186.990204 140.0 193.0336 999.0 205.121506 78.0 209.152893 105.0 219.517197 178.0 241.073105 51.0 247.012695 356.0 247.153397 56.0 247.911194 63.0 269.069397 259.0 285.097992 49.0 287.077606 46.0 328.763397 175.0 329.091095 369.0 329.172485 51.0 329.23761 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334483 PEPMASS=463.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 242.0102 Da; putative annotation: N/A; putative formula: C9H11N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21a_NEG:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334483 SCANS=12944 57.033501 27.0 59.012798 51.0 71.012901 16.0 71.049202 189.0 72.992104 17.0 73.028397 36.0 78.9179 28.0 78.958099 21.0 79.956398 136.0 80.915901 30.0 80.964203 85.0 83.049202 14.0 85.028397 20.0 87.007599 22.0 95.049004 14.0 96.951599 18.0 96.959099 999.0 97.028503 17.0 97.065102 13.0 99.0439 18.0 107.049202 21.0 113.023598 28.0 121.028503 104.0 123.044296 14.0 126.904198 43.0 134.036499 236.0 134.047897 14.0 135.044296 22.0 138.970001 34.0 147.007797 36.0 147.080704 12.0 149.096207 67.0 177.0914 101.0 220.225204 27.0 221.081604 603.0 221.1064 16.0 241.002197 350.0 287.165802 13.0 287.201508 19.0 303.159607 12.0 313.182098 20.0 313.218689 16.0 331.191986 15.0 331.229889 12.0 357.208099 16.0 375.218811 26.0 419.210693 25.0 445.185608 17.0 463.087311 87.0 463.211487 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334484 PEPMASS=273.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 112.0535 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334484 SCANS=12945 55.0182 15.0 59.0131 90.0 71.013199 83.0 73.028801 148.0 85.028999 44.0 87.008301 124.0 89.024101 23.0 91.039703 136.0 95.013199 11.0 101.0242 184.0 111.046402 34.0 113.024399 19.0 138.945908 10.0 159.029694 48.0 161.045395 879.0 177.040695 14.0 179.056198 92.0 181.051697 999.0 205.035294 142.0 221.822998 11.0 238.800598 13.0 253.094498 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334485 PEPMASS=227.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYMANDELIC ACID"" (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334485 SCANS=12946 107.014099 13.0 111.009003 63.0 123.008797 35.0 124.016701 752.0 136.988098 24.0 139.003998 139.0 139.040298 112.0 140.011597 104.0 149.996506 35.0 154.999207 11.0 168.006607 999.0 183.029999 439.0 227.020004 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334486 PEPMASS=421.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic WS 5995-C (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool4_20230523055945:scan:3223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334486 SCANS=12947 59.951599 14.0 63.354099 16.0 224.999603 29.0 266.058411 181.0 277.05069 281.0 278.02301 29.0 278.032196 17.0 278.058411 999.0 278.093811 19.0 278.357086 16.0 279.065002 66.0 281.082306 120.0 291.065887 20.0 293.046906 50.0 294.054199 36.0 308.069092 266.0 309.017395 24.0 309.076996 873.0 309.118195 32.0 310.081512 27.0 334.035309 58.0 335.057312 105.0 349.058014 59.0 353.066711 674.0 354.071594 18.0 363.049896 43.0 375.048309 131.0 377.052795 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334487 PEPMASS=649.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine-3'-monophosphate (delta mass: 303.1091 Da; putative annotation: N/A; putative formula: C13H9N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334487 SCANS=12948 78.960297 53.0 259.034912 27.0 284.039886 14.0 346.05719 999.0 649.087524 65.0 649.101074 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334488 PEPMASS=407.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 40.0024 Da; putative annotation: N/A; putative formula: CN2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_B8_712:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334488 SCANS=12949 51.950901 21.0 55.096001 16.0 57.0336 31.0 59.0131 212.0 71.013199 195.0 76.468803 20.0 81.178802 21.0 85.009804 181.0 85.0289 104.0 89.024101 138.0 94.014702 19.0 97.028603 25.0 100.302803 19.0 101.024399 68.0 104.244102 21.0 108.547897 22.0 113.024498 220.0 115.020699 187.0 117.681099 22.0 119.034897 43.0 123.811096 20.0 125.024399 53.0 132.635696 25.0 145.031403 73.0 157.031204 136.0 169.031097 66.0 175.595001 20.0 179.055695 35.0 187.042603 171.0 204.840103 21.0 205.052597 213.0 232.570908 23.0 341.109894 66.0 345.823914 24.0 349.096191 29.0 362.899902 23.0 367.058685 50.0 367.105286 999.0 369.102295 81.0 387.111786 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334489 PEPMASS=479.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 330.17 Da; putative annotation: N/A; putative formula: C18H18N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334489 SCANS=12950 50.448299 83.0 50.4991 79.0 59.014099 707.0 60.566502 86.0 71.014198 600.0 73.030197 181.0 85.029999 83.0 89.024696 999.0 99.009201 105.0 101.024902 618.0 113.024902 215.0 119.0355 143.0 120.806999 93.0 131.036194 197.0 149.046997 223.0 161.046494 188.0 191.0569 86.0 197.869003 92.0 286.8927 107.0 347.174408 322.0 479.213196 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334490 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 79.4177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S086:scan:4653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334490 SCANS=12951 121.030701 173.0 122.035896 516.0 149.047394 811.0 164.072495 999.0 181.037094 685.0 181.052597 106.0 182.089706 318.0 258.093414 571.0 260.027008 253.0 260.119293 127.0 261.025787 253.0 261.150208 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334491 PEPMASS=146.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-GLUTAMINE (delta mass: 1.8081 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:4266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334491 SCANS=12952 58.0289 145.0 58.029099 310.0 58.029301 488.0 58.029499 517.0 58.029701 340.0 58.0299 165.0 67.029297 88.0 67.029602 153.0 67.0299 198.0 67.030098 151.0 72.008598 134.0 72.008904 186.0 72.009102 155.0 74.023804 151.0 74.024101 361.0 74.024399 592.0 74.024696 672.0 74.025002 461.0 74.025299 235.0 82.028999 128.0 82.029404 249.0 82.0298 374.0 82.030098 357.0 82.030502 221.0 82.0308 96.0 84.044296 91.0 84.044601 291.0 84.044998 615.0 84.045403 963.0 84.0457 999.0 84.046097 651.0 84.046402 315.0 86.024399 132.0 86.024803 172.0 86.0252 132.0 101.071602 146.0 101.072098 187.0 101.072601 139.0 107.025398 91.0 127.0495 152.0 127.050201 405.0 127.050903 678.0 127.051598 790.0 127.052299 558.0 127.052902 301.0 127.053596 92.0 128.034607 110.0 128.035202 169.0 128.035904 157.0 128.036606 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334492 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer1_blood_4h_NEG:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334492 SCANS=12953 59.014 114.0 59.014301 149.0 59.014599 131.0 64.486702 97.0 64.487099 111.0 71.014702 93.0 89.023499 195.0 89.024101 435.0 89.024696 588.0 89.025398 548.0 89.026001 355.0 89.026703 153.0 101.024696 131.0 101.025497 124.0 109.913399 180.0 109.914299 305.0 109.915199 357.0 109.9161 301.0 109.916901 180.0 113.023201 167.0 113.024101 269.0 113.025002 296.0 113.026001 231.0 113.026901 125.0 116.375 100.0 119.034302 116.0 119.035301 131.0 119.036201 101.0 143.032806 117.0 143.034103 203.0 143.0354 218.0 143.036697 154.0 161.044907 151.0 161.046402 171.0 161.048004 140.0 179.051605 290.0 179.053406 690.0 179.055206 999.0 179.057007 991.0 179.058807 669.0 179.060593 269.0 186.973495 98.0 197.855194 133.0 197.8573 324.0 197.859406 467.0 197.861496 452.0 197.863602 296.0 197.865707 129.0 197.956207 112.0 197.958298 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334493 PEPMASS=253.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of {[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propenyl]amino}acetic acid (delta mass: 9.0619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ133:scan:6493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334493 SCANS=12954 154.025406 122.0 154.027695 196.0 154.029999 226.0 154.032196 195.0 154.0345 124.0 209.141205 67.0 209.144806 196.0 209.148407 516.0 209.1521 859.0 209.155701 999.0 209.159302 696.0 209.162994 351.0 209.166595 78.0 244.068893 112.0 244.073395 185.0 244.078003 220.0 244.082596 197.0 244.087204 132.0 250.278198 144.0 250.283005 216.0 250.287796 251.0 250.292496 219.0 250.297302 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334494 PEPMASS=459.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.2188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334494 SCANS=12955 51.426498 134.0 52.610699 147.0 52.7654 159.0 53.9757 144.0 54.035999 123.0 59.904202 151.0 63.487801 173.0 65.714104 193.0 72.899597 139.0 80.498596 135.0 91.913902 395.0 98.681801 196.0 115.565804 159.0 115.888199 165.0 117.269096 188.0 118.311203 173.0 121.029198 227.0 127.624496 169.0 130.347702 172.0 143.400803 192.0 145.216904 165.0 189.092407 202.0 205.086502 223.0 268.644989 172.0 300.254211 165.0 311.128815 594.0 415.286713 171.0 459.346008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334495 PEPMASS=324.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 149.048 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_94:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334495 SCANS=12956 50.089001 61.0 50.091202 66.0 51.818401 37.0 57.0354 68.0 59.014301 316.0 60.055099 43.0 60.582298 41.0 64.757202 46.0 71.011398 73.0 71.015701 73.0 75.010101 126.0 82.057098 42.0 85.029198 446.0 86.960701 42.0 87.007301 118.0 89.022797 53.0 95.011101 77.0 95.016701 63.0 99.004097 81.0 99.011497 113.0 113.024696 335.0 115.003197 56.0 117.0186 88.0 129.016296 52.0 129.875595 92.0 129.884796 46.0 131.871399 248.0 131.883301 93.0 148.030304 337.0 148.045303 999.0 295.702209 46.0 302.437286 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334496 PEPMASS=708.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 59.979 Da; putative annotation: N/A; putative formula: N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D1_A_02:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334496 SCANS=12957 208.845093 18.0 210.7892 26.0 210.842407 13.0 237.222305 54.0 241.216995 25.0 255.232803 21.0 263.237793 79.0 266.803711 17.0 268.800812 27.0 270.797791 23.0 272.795105 10.0 281.248688 17.0 283.264313 18.0 287.286102 88.0 303.232697 66.0 349.347504 38.0 366.373993 59.0 367.358185 53.0 390.374512 16.0 391.377808 16.0 392.390015 222.0 395.24411 15.0 396.246796 11.0 403.261993 10.0 408.384888 52.0 422.267792 12.0 600.608887 41.0 616.603577 58.0 618.619812 93.0 647.617371 13.0 648.629883 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334497 PEPMASS=486.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.1786 Da; putative annotation: N/A; putative formula: C13H23N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_54NEG:scan:4894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334497 SCANS=12958 71.013901 129.0 72.993202 158.0 73.029404 23.0 75.008698 39.0 83.013802 14.0 85.026901 14.0 85.029701 264.0 86.032799 14.0 87.008797 26.0 89.024696 79.0 95.014099 85.0 99.008904 63.0 101.024597 106.0 103.003899 95.0 113.024696 602.0 114.028 54.0 115.003799 26.0 117.019501 15.0 123.544296 10.0 129.019608 12.0 131.035202 67.0 133.014496 46.0 143.050705 87.0 155.050705 34.0 157.014496 27.0 157.066101 19.0 163.025101 28.0 170.061096 15.0 173.061203 28.0 175.025406 84.0 176.0289 15.0 189.669296 11.0 193.035995 317.0 193.046005 19.0 218.095505 28.0 219.099197 14.0 233.1194 24.0 234.122696 35.0 235.098297 16.0 236.101395 17.0 243.993698 10.0 250.121002 17.0 251.125595 41.0 266.149292 21.0 292.171814 230.0 309.136108 27.0 310.139099 68.0 357.627106 10.0 486.173615 221.0 486.216614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334498 PEPMASS=429.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norbuprenorphine (delta mass: 17.0529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project10_P_A_QC_NIST_L_017_Neg_24May18_Lola-WCSH7804:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334498 SCANS=12959 239.026306 15.0 243.248001 12.0 268.238403 20.0 295.344086 26.0 311.153687 104.0 320.029297 16.0 331.326385 10.0 337.265991 19.0 345.367706 20.0 347.052094 57.0 348.018494 11.0 355.201202 46.0 357.253998 11.0 366.271515 52.0 369.125397 309.0 370.039093 50.0 371.233612 220.0 373.192993 33.0 385.101898 116.0 387.148102 24.0 391.1297 87.0 393.309814 63.0 410.400299 27.0 411.32959 438.0 412.258514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334499 PEPMASS=540.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 358.9992 Da; putative annotation: N/A; putative formula: C10H9N5O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334499 SCANS=12960 54.935398 37.0 55.401402 40.0 56.256302 40.0 58.8899 45.0 59.013802 421.0 60.369301 38.0 60.4235 41.0 79.957497 356.0 91.990196 50.0 93.035004 55.0 101.262199 48.0 109.030602 234.0 119.051201 81.0 121.030602 229.0 122.038002 46.0 135.0466 317.0 137.061905 523.0 153.057007 52.0 154.003296 48.0 164.212799 47.0 181.051498 999.0 261.007599 840.0 351.045593 51.0 358.02359 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334500 PEPMASS=211.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 101.0107 Da; putative annotation: N/A; putative formula: C3H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_20_EMR_04_29_LK_Hilic_neg-EMR_04_29_LK:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334500 SCANS=12961 67.030403 19.0 73.039497 78.0 74.024696 39.0 80.037697 41.0 81.047203 189.0 93.046898 112.0 110.072899 999.0 113.034302 49.0 115.0364 73.0 136.938202 53.0 137.032196 102.0 149.083099 64.0 150.0672 69.0 154.062302 262.0 154.945404 14.0 160.9021 185.0 167.094193 158.0 178.911301 45.0 193.070206 16.0 211.029602 77.0 211.063004 115.0 211.085693 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334501 PEPMASS=761.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 598.4449 Da; putative annotation: N/A; putative formula: C34H62O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334501 SCANS=12962 59.012798 463.0 61.987598 43.0 71.012802 147.0 73.028397 218.0 80.582802 41.0 84.008003 72.0 84.0224 42.0 85.028503 112.0 87.007599 163.0 89.023499 125.0 99.007599 41.0 101.023499 114.0 101.9627 38.0 103.039001 123.0 113.023399 49.0 115.039101 236.0 115.919601 60.0 119.033302 53.0 121.428802 43.0 127.039703 87.0 131.034195 273.0 143.033798 352.0 145.049805 103.0 163.060593 219.0 205.071304 385.0 225.185699 999.0 226.189606 154.0 303.279785 79.0 449.878906 44.0 535.314819 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334502 PEPMASS=590.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 412.1486 Da; putative annotation: N/A; putative formula: C20H31O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:40:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334502 SCANS=12963 82.029999 11.0 107.026001 11.0 109.042 37.0 116.051598 305.0 119.050903 60.0 127.051804 355.0 132.045502 14.0 134.061493 59.0 136.0401 13.0 141.067001 37.0 160.039398 15.0 163.038406 13.0 178.048996 999.0 185.055099 36.0 247.1091 66.0 291.098999 639.0 298.092804 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334503 PEPMASS=439.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 241.1316 Da; putative annotation: N/A; putative formula: C12H19NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:50:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334503 SCANS=12964 70.799103 19.0 81.035103 44.0 82.030296 318.0 82.954697 118.0 83.494698 19.0 85.029701 24.0 92.051598 20.0 93.207802 19.0 94.030701 125.0 96.960899 48.0 98.061897 24.0 108.0467 822.0 110.062698 115.0 112.041496 240.0 124.041 86.0 126.056099 34.0 126.093399 91.0 136.040497 999.0 153.065796 21.0 161.095703 25.0 178.122101 134.0 196.132797 40.0 198.039505 179.0 240.123795 574.0 339.152405 24.0 415.764893 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334504 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 360.0831 Da; putative annotation: N/A; putative formula: C12H25O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098488_n:scan:115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334504 SCANS=12965 50.810101 84.0 51.1418 61.0 51.313301 66.0 54.1087 71.0 59.012402 222.0 61.986801 310.0 62.020802 82.0 67.630699 81.0 67.654198 73.0 70.764198 70.0 71.012299 344.0 73.027901 106.0 78.957703 589.0 84.260803 93.0 87.007202 149.0 89.022903 506.0 92.926697 212.0 94.923698 105.0 96.958801 499.0 96.968102 756.0 97.028 97.0 101.022797 594.0 106.279503 85.0 107.385803 73.0 108.901001 89.0 110.897903 89.0 113.023003 330.0 119.0336 123.0 119.283203 89.0 119.9459 147.0 138.664703 85.0 161.044693 479.0 164.120697 85.0 167.021103 157.0 179.055405 999.0 195.048798 110.0 221.066803 333.0 263.970795 90.0 270.159698 125.0 273.894104 84.0 303.6633 89.0 321.872986 85.0 322.847595 277.0 340.852692 414.0 341.108185 237.0 358.861786 307.0 383.119385 669.0 545.174622 150.0 665.214783 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334505 PEPMASS=361.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 131.9535 Da; putative annotation: N/A; putative formula: C3H2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334505 SCANS=12966 92.054199 169.0 131.070801 277.0 142.065094 105.0 183.086304 60.0 185.103806 120.0 229.102203 999.0 315.055786 156.0 325.1409 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334506 PEPMASS=251.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 90.0342 Da; putative annotation: N/A; putative formula: C2H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:2534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334506 SCANS=12967 59.016499 18.0 71.015701 40.0 73.030602 16.0 85.0317 19.0 89.0252 17.0 101.024498 107.0 113.0242 44.0 119.033897 10.0 143.033798 15.0 159.0289 35.0 161.045303 340.0 162.049393 24.0 251.113998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334507 PEPMASS=292.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 113.0825 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334507 SCANS=12968 55.0257 29.0 57.042 43.0 58.844799 22.0 59.017101 999.0 59.0462 14.0 71.015602 291.0 71.069298 30.0 73.030701 85.0 83.019302 63.0 85.0298 176.0 87.009003 16.0 87.047096 42.0 89.0252 113.0 89.059601 19.0 89.069099 13.0 95.019402 37.0 99.008904 94.0 101.025398 600.0 107.051598 14.0 113.023804 284.0 115.077103 14.0 119.036598 108.0 119.056396 14.0 123.082802 39.0 125.026398 52.0 128.036407 10.0 129.021698 20.0 130.086899 564.0 131.071701 101.0 131.090897 28.0 139.071106 16.0 143.035599 37.0 149.046494 35.0 149.0672 27.0 151.0746 27.0 159.030701 289.0 160.535294 23.0 161.0457 733.0 163.041702 23.0 165.060501 29.0 173.078506 20.0 189.081207 18.0 190.098099 24.0 205.121597 88.0 214.106003 19.0 219.106293 39.0 249.110107 14.0 249.222595 28.0 251.113998 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334508 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 136.0519 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334508 SCANS=12969 59.012501 174.0 71.012497 142.0 72.9916 69.0 73.028 47.0 74.023201 28.0 75.007202 26.0 75.088097 24.0 78.917397 151.0 83.011902 30.0 85.027901 56.0 87.007401 34.0 89.023003 73.0 90.492104 25.0 91.802597 46.0 93.033096 231.0 95.012199 33.0 96.958603 38.0 99.007401 35.0 101.023003 132.0 108.020302 65.0 109.028 45.0 113.0233 100.0 119.048897 26.0 121.028099 42.0 123.0438 999.0 124.047096 23.0 135.030106 23.0 135.031906 25.0 135.0439 373.0 136.014999 44.0 136.047501 54.0 137.023102 854.0 137.059296 92.0 149.022202 31.0 151.038895 49.0 152.010498 187.0 153.017899 31.0 155.106598 85.0 161.022995 110.0 167.033905 409.0 175.0383 33.0 179.034103 100.0 189.9077 24.0 197.044907 24.0 199.095596 29.0 209.117599 47.0 269.138489 44.0 281.066315 433.0 287.055115 25.0 311.076599 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334509 PEPMASS=209.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 12.0375 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334509 SCANS=12970 57.034901 115.0 59.0145 78.0 64.909897 16.0 71.013496 20.0 78.960297 15.0 85.029999 322.0 85.066803 26.0 87.009102 73.0 87.0457 19.0 89.024902 43.0 93.035599 29.0 95.051598 64.0 97.030197 70.0 101.940697 25.0 102.943497 20.0 111.046097 69.0 111.082901 18.0 117.936699 18.0 121.030899 63.0 123.009499 145.0 123.082603 43.0 124.017303 104.0 125.061699 18.0 129.019196 131.0 137.098495 31.0 138.033707 32.0 139.041397 226.0 139.078003 37.0 141.093307 33.0 146.931702 23.0 151.040497 21.0 159.030594 54.0 161.024902 314.0 165.091904 39.0 167.072601 34.0 176.048599 267.0 176.084106 27.0 179.035706 548.0 181.088104 28.0 191.072006 449.0 191.114807 26.0 194.059402 767.0 194.104797 28.0 208.830307 16.0 209.081604 999.0 209.157303 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334510 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-o-Tyrosine (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334510 SCANS=12971 107.037697 254.0 108.045502 46.0 134.061203 54.0 136.076797 654.0 162.056305 64.0 164.072098 13.0 180.066605 999.0 208.014893 27.0 208.061295 132.0 208.097794 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334511 PEPMASS=605.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 426.3505 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334511 SCANS=12972 52.096901 101.0 53.754002 92.0 53.8139 89.0 59.012402 719.0 70.489799 101.0 71.012398 547.0 75.007301 337.0 78.539299 110.0 83.012604 128.0 89.022903 656.0 98.032799 109.0 101.0233 201.0 106.607697 108.0 112.9842 536.0 113.023102 296.0 119.033501 176.0 122.384598 120.0 208.995102 118.0 274.6698 136.0 293.214111 235.0 311.223297 151.0 340.149506 122.0 425.343506 999.0 577.424927 158.0 602.898499 152.0 605.421875 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334512 PEPMASS=267.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334512 SCANS=12973 62.994499 36.0 81.218002 35.0 92.927399 61.0 95.730904 38.0 101.059799 135.0 123.044296 75.0 127.075302 37.0 133.065002 307.0 135.044296 141.0 135.412704 33.0 138.031296 80.0 147.044098 45.0 149.059906 203.0 151.039597 52.0 151.1129 43.0 160.651306 35.0 162.031693 95.0 163.075195 73.0 164.047806 45.0 165.054901 241.0 166.026703 111.0 167.919495 34.0 175.038696 42.0 177.055298 374.0 180.031494 36.0 181.086395 134.0 193.047501 40.0 194.057907 590.0 196.073303 73.0 205.086105 56.0 205.121796 38.0 209.081497 100.0 223.097198 442.0 224.9086 82.0 235.098007 83.0 249.117706 44.0 250.085098 153.0 251.093002 254.0 252.100296 999.0 266.894714 44.0 267.091095 72.0 267.123993 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334513 PEPMASS=491.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.1324 Da; putative annotation: N/A; putative formula: C16H26O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096970_n:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334513 SCANS=12974 52.300598 12.0 52.5504 15.0 53.580601 14.0 57.033001 16.0 58.019699 16.0 59.012402 115.0 60.246101 15.0 62.124401 14.0 71.012299 235.0 71.048698 20.0 73.027901 62.0 74.360802 16.0 75.007103 18.0 76.191498 16.0 82.501999 18.0 85.028 88.0 89.022903 55.0 95.048203 16.0 99.007301 42.0 99.043701 122.0 101.022903 198.0 111.535004 19.0 113.023003 149.0 113.060097 16.0 117.054398 999.0 123.007797 38.0 124.015099 40.0 125.023102 30.0 138.031006 238.0 139.038895 213.0 149.024094 27.0 151.038605 24.0 157.141403 17.0 159.0289 43.0 161.044403 345.0 163.608795 19.0 171.065308 22.0 171.341507 17.0 175.096497 36.0 181.049805 75.0 187.780594 23.0 193.049301 23.0 209.079102 28.0 211.076294 43.0 301.09259 377.0 301.126587 27.0 311.128906 37.0 329.164703 19.0 491.194885 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334514 PEPMASS=248.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2032_2:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334514 SCANS=12975 51.317699 63.0 72.009201 717.0 79.957802 174.0 87.656303 76.0 93.0354 149.0 107.050499 135.0 112.985703 113.0 119.050499 999.0 163.040497 418.0 180.067001 877.0 193.097702 74.0 202.049606 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334515 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 184.0372 Da; putative annotation: N/A; putative formula: C8H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334515 SCANS=12976 83.050201 98.0 93.034599 36.0 101.024399 35.0 109.029602 117.0 111.045197 434.0 112.985603 16.0 113.024498 37.0 121.029602 27.0 123.045197 359.0 127.040199 13.0 137.024506 192.0 143.035004 15.0 155.035004 373.0 161.045593 122.0 173.045502 15.0 267.087494 14.0 285.098206 54.0 299.077393 92.0 317.088196 47.0 405.119385 148.0 423.130005 371.0 449.109406 69.0 455.120209 24.0 561.161682 999.0 607.111511 11.0 607.167114 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334516 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 146.0576 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F12:scan:61 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334516 SCANS=12977 59.013199 365.0 61.767502 79.0 69.034103 123.0 71.013199 600.0 72.992699 497.0 73.0289 210.0 75.0084 452.0 80.143501 85.0 81.639297 103.0 81.708199 80.0 83.013496 400.0 84.555 69.0 85.029198 510.0 87.0084 215.0 87.044998 158.0 89.0243 417.0 89.144203 68.0 96.9599 627.0 97.029701 184.0 99.008499 140.0 101.0243 273.0 102.327301 86.0 113.024803 564.0 115.040001 724.0 129.019699 245.0 131.035294 265.0 140.986603 270.0 141.019608 119.0 142.981995 112.0 147.030106 93.0 149.0457 118.0 158.514206 92.0 159.030502 999.0 167.368805 89.0 175.025208 241.0 195.051407 131.0 218.907104 90.0 339.09201 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334517 PEPMASS=761.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 568.2038 Da; putative annotation: Hex-2-ulofuranosyl 6-O-((2E)-2-methylbut-2-enoyl)hexopyranosyl-(1->6)hexopyranoside; putative formula: C23H36O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334517 SCANS=12978 56.286201 18.0 59.014099 234.0 59.017502 22.0 61.908298 18.0 65.345001 17.0 69.035004 40.0 71.014198 323.0 72.993401 234.0 73.0299 340.0 73.754303 14.0 81.035004 19.0 83.014297 34.0 85.0299 425.0 87.009102 373.0 95.014297 34.0 97.030098 43.0 99.009499 43.0 99.802597 16.0 101.024803 150.0 103.040802 50.0 111.009399 18.0 113.025002 999.0 115.004501 97.0 125.025398 81.0 127.040398 18.0 129.019501 18.0 131.035599 561.0 131.047699 33.0 143.035797 67.0 155.035507 63.0 156.509094 15.0 157.015106 206.0 173.046494 66.0 175.006104 29.0 175.009399 17.0 175.025696 768.0 175.045593 23.0 203.057007 48.0 209.425201 17.0 215.0569 27.0 293.400909 16.0 423.092987 20.0 455.599915 18.0 557.1745 458.0 575.864685 20.0 761.248718 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334518 PEPMASS=205.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylxanthine (delta mass: 39.9882 Da; putative annotation: N/A; putative formula: C2HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334518 SCANS=12979 65.997597 87.0 65.9981 134.0 65.998596 132.0 65.9991 83.0 79.016502 114.0 79.017197 177.0 79.017799 177.0 79.018501 114.0 94.038803 72.0 94.039703 168.0 94.040604 273.0 94.041397 307.0 94.042297 213.0 94.043198 112.0 121.027603 94.0 121.0289 95.0 122.031601 78.0 122.032898 278.0 122.034203 605.0 122.0354 957.0 122.036697 999.0 122.038002 659.0 122.039299 330.0 122.040604 94.0 150.016098 66.0 150.017899 101.0 150.019608 98.0 150.021393 61.0 164.033707 67.0 164.035706 67.0 165.036102 83.0 165.038193 235.0 165.040207 398.0 165.042206 489.0 165.044205 361.0 165.046204 204.0 165.048203 67.0 187.016205 76.0 187.0186 263.0 187.020996 487.0 187.023499 690.0 187.025894 598.0 187.028305 365.0 187.030701 151.0 205.027206 91.0 205.029999 209.0 205.0327 337.0 205.035507 365.0 205.0383 247.0 205.041107 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334519 PEPMASS=709.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 548.3356 Da; putative annotation: N/A; putative formula: C32H52O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_12RF6327_NEG:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334519 SCANS=12980 71.012497 238.0 72.991501 21.0 73.028 84.0 83.012398 33.0 83.177803 19.0 85.028198 54.0 89.022903 23.0 93.755501 18.0 99.007202 29.0 101.023102 278.0 106.563301 21.0 113.023003 129.0 116.686501 21.0 143.032806 21.0 145.4888 20.0 147.805496 22.0 159.028595 56.0 161.044403 248.0 327.450104 18.0 457.332794 116.0 501.061493 21.0 542.530396 22.0 619.385193 999.0 681.263916 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334520 PEPMASS=605.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 456.3096 Da; putative annotation: N/A; putative formula: C26H48O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334520 SCANS=12981 58.004299 16.0 59.012501 155.0 67.562798 125.0 69.585999 15.0 71.012497 521.0 73.028 50.0 84.208298 16.0 85.028099 169.0 87.007103 45.0 87.0438 239.0 89.023102 244.0 95.012299 71.0 97.006104 29.0 99.007301 40.0 101.022903 49.0 101.0597 17.0 112.984398 24.0 113.023201 539.0 131.033798 571.0 142.537292 15.0 143.033997 17.0 149.044693 78.0 161.738205 15.0 191.038101 36.0 191.055496 687.0 253.217102 218.0 263.076691 46.0 270.587189 16.0 271.227386 49.0 326.167786 18.0 361.229401 20.0 493.376312 18.0 517.2995 24.0 605.355408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334521 PEPMASS=1511.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 1008.3237 Da; putative annotation: N/A; putative formula: C37H72O21P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3024:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334521 SCANS=12982 71.019302 15.0 83.012398 17.0 85.028702 42.0 89.022102 57.0 99.008904 24.0 101.023903 187.0 113.022598 94.0 114.025803 11.0 119.032501 93.0 143.034302 21.0 149.056305 17.0 159.028503 87.0 161.043396 268.0 162.045593 17.0 179.0569 104.0 205.033997 15.0 237.750198 12.0 249.313095 15.0 278.258087 19.0 339.09671 17.0 356.847992 14.0 502.596497 11.0 503.075409 37.0 503.155701 999.0 504.160095 188.0 505.158508 45.0 735.594727 15.0 1007.353088 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334522 PEPMASS=1093.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180872-02![(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (delta mass: 474.1267 Da; putative annotation: N/A; putative formula: C24H27O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_GE2_01_3124:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334522 SCANS=12983 141.6577 18.0 153.012604 33.0 185.063797 18.0 189.046402 27.0 213.048096 10.0 214.032898 20.0 227.034393 11.0 255.029099 64.0 256.036896 11.0 283.024811 999.0 284.0354 89.0 285.039307 706.0 286.043915 32.0 295.433807 11.0 404.107605 14.0 430.091614 433.0 431.097809 434.0 432.1091 35.0 432.167114 13.0 473.10199 40.0 615.586914 16.0 619.167175 639.0 620.162109 155.0 621.137024 20.0 647.952576 14.0 925.239319 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334523 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RM_GW-4579-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run978:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334523 SCANS=12984 67.982697 11.0 69.033997 24.0 71.013298 12.0 80.964699 95.0 81.034302 22.0 85.029198 88.0 93.0345 23.0 95.013802 94.0 106.392303 10.0 108.021797 482.0 109.029404 201.0 113.024498 14.0 121.029503 22.0 123.008797 92.0 125.024803 12.0 137.024094 31.0 152.011597 949.0 153.019394 999.0 215.071503 63.0 259.061096 275.0 297.061096 48.0 315.070709 14.0 421.225708 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334524 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 118.1146 Da; putative annotation: N/A; putative formula: C10H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:10372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334524 SCANS=12985 53.878799 125.0 59.0131 499.0 71.0131 421.0 79.335403 153.0 81.187599 140.0 85.028999 152.0 89.023903 999.0 91.912399 253.0 95.0672 156.0 101.0242 496.0 113.024399 201.0 115.776299 142.0 116.894798 149.0 118.763496 147.0 119.034798 330.0 121.7089 152.0 125.0242 250.0 143.035202 181.0 145.029297 422.0 146.938202 241.0 151.031494 146.0 159.465103 143.0 161.044693 154.0 161.060898 257.0 169.014206 402.0 174.955795 296.0 175.024597 294.0 203.013199 156.0 203.071701 596.0 204.190994 165.0 208.8862 154.0 225.053207 182.0 255.065903 169.0 300.999512 298.0 301.0354 265.0 303.838501 152.0 311.128906 231.0 319.968811 199.0 325.109711 279.0 328.085999 163.0 347.089691 662.0 372.902405 175.0 373.989197 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334525 PEPMASS=701.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 360.082 Da; putative annotation: N/A; putative formula: C22H16O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC69:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334525 SCANS=12986 55.746498 62.0 56.328899 74.0 59.012199 306.0 62.574902 70.0 68.285797 72.0 71.012199 428.0 89.022903 488.0 91.907501 199.0 101.023102 128.0 102.358803 77.0 108.434402 87.0 113.022797 355.0 161.0439 148.0 179.055298 145.0 221.066696 477.0 249.0616 408.0 313.653015 74.0 323.099304 472.0 341.109894 137.0 380.490295 83.0 388.424286 99.0 447.758087 92.0 665.209473 375.0 701.191223 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334526 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 332.1109 Da; putative annotation: N/A; putative formula: C14H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334526 SCANS=12987 59.0126 999.0 70.469299 104.0 70.683502 133.0 70.686996 253.0 71.012497 650.0 72.991798 175.0 77.407997 96.0 79.328499 95.0 85.028099 206.0 87.007301 236.0 89.023102 325.0 99.0075 173.0 101.022903 399.0 106.763802 94.0 113.022598 267.0 119.033501 163.0 121.0644 253.0 127.038597 258.0 137.022797 165.0 153.054092 159.0 165.054398 247.0 181.070007 111.0 195.065308 373.0 197.045105 119.0 199.060593 161.0 200.373398 112.0 241.072601 143.0 261.094513 111.0 302.079712 122.0 361.115601 229.0 361.5224 123.0 389.107086 173.0 403.119904 147.0 421.13501 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334527 PEPMASS=1587.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 1059.5306 Da; putative annotation: N/A; putative formula: C55H65N17O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334527 SCANS=12988 177.003494 18.0 178.014404 21.0 191.019394 26.0 192.029999 446.0 193.034103 28.0 205.035507 40.0 206.044601 48.0 207.055298 49.0 220.061203 760.0 221.035294 29.0 221.063797 71.0 224.055099 14.0 235.085602 74.0 236.093796 11.0 238.071503 12.0 239.081497 93.0 249.068207 26.0 252.052704 22.0 253.019104 14.0 264.054413 10.0 267.074493 266.0 268.076904 21.0 278.032715 11.0 279.074799 999.0 280.077087 112.0 283.068909 28.0 311.064301 261.0 312.069214 29.0 323.062103 18.0 324.073608 20.0 452.241608 18.0 528.261414 463.0 529.265686 109.0 530.268982 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334528 PEPMASS=1231.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 616.2174 Da; putative annotation: N/A; putative formula: C33H36N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8386:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334528 SCANS=12989 89.024498 15.0 101.023003 15.0 113.0242 18.0 119.049698 162.0 143.034607 10.0 145.028397 45.0 161.045807 12.0 163.039795 999.0 164.043106 47.0 171.044907 13.0 179.056 55.0 183.082108 14.0 184.053406 11.0 185.059692 24.0 187.040894 22.0 201.057693 10.0 211.040894 21.0 213.055099 78.0 229.0504 16.0 239.033096 33.0 245.081207 49.0 257.046295 29.0 271.060486 66.0 289.072113 56.0 453.122101 27.0 615.174072 547.0 616.176025 107.0 617.182373 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334529 PEPMASS=1351.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1158.5165 Da; putative annotation: N/A; putative formula: C91H66) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8341:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334529 SCANS=12990 71.016098 14.0 72.995499 41.0 85.0308 47.0 89.0261 53.0 101.024902 52.0 103.0047 90.0 113.024399 410.0 114.027702 15.0 115.006401 23.0 129.021194 14.0 131.035202 104.0 133.014404 134.0 149.043793 12.0 157.014404 51.0 163.025696 43.0 175.024399 60.0 193.035797 999.0 194.038193 27.0 455.320496 11.0 469.156097 17.0 517.321106 16.0 1307.620117 18.0 1349.567261 26.0 1351.585449 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334530 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 192.1511 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H8:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334530 SCANS=12991 56.294498 95.0 57.033798 136.0 59.0131 676.0 71.013298 852.0 73.029099 335.0 83.013496 145.0 85.028999 541.0 85.3517 95.0 89.0243 364.0 99.008904 234.0 101.024399 999.0 101.061096 158.0 108.3069 115.0 113.024902 470.0 115.040398 168.0 125.061699 118.0 139.475006 116.0 151.040497 119.0 157.089294 118.0 161.046097 305.0 179.821503 116.0 187.0979 175.0 198.893097 101.0 277.321411 129.0 280.701813 108.0 281.179596 127.0 321.245605 132.0 327.125488 268.0 341.105286 188.0 343.7117 112.0 371.161591 170.0 371.209808 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334531 PEPMASS=313.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 134.014 Da; putative annotation: N/A; putative formula: C5H3N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334531 SCANS=12992 59.013901 888.0 71.014 493.0 73.029602 62.0 85.029701 168.0 89.024597 155.0 90.360298 48.0 91.0401 69.0 93.757202 43.0 99.009903 42.0 101.024498 371.0 102.031303 42.0 110.620598 46.0 113.024498 141.0 119.035301 75.0 128.194901 53.0 128.369003 54.0 131.476807 45.0 160.445007 44.0 161.0457 399.0 169.535599 46.0 185.000198 51.0 185.643097 46.0 197.117203 61.0 218.016098 47.0 241.092697 143.0 253.061096 999.0 313.125488 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334532 PEPMASS=357.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naloxone N-oxide (delta mass: 14.8785 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089784:OMICS_IM102_691_1d_Lipid_4_045_NEG_150mm_18May15_Polaroid_14-12-16:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334532 SCANS=12993 125.065201 145.0 187.099106 166.0 249.188904 410.0 295.349609 317.0 297.207001 206.0 298.980499 430.0 324.351105 613.0 341.188599 200.0 342.128387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334533 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 113.992 Da; putative annotation: N/A; putative formula: H-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100725_neg:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334533 SCANS=12994 58.464199 27.0 59.013199 49.0 61.0588 27.0 63.951698 26.0 68.995102 718.0 73.028999 192.0 77.692398 32.0 78.320602 39.0 78.327904 53.0 78.332199 52.0 99.967201 29.0 112.985603 896.0 136.560699 37.0 211.077103 99.0 243.065598 51.0 269.083099 68.0 313.306305 160.0 343.118713 999.0 411.095703 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334534 PEPMASS=838.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 173.0689 Da; putative annotation: N/A; putative formula: C7H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334534 SCANS=12995 71.014 296.0 73.0298 81.0 83.014397 64.0 85.030098 56.0 87.009399 27.0 89.025101 327.0 95.014603 18.0 97.030403 83.0 101.025398 465.0 101.031502 25.0 106.761497 15.0 111.0467 68.0 112.041901 21.0 113.025703 319.0 118.051598 20.0 119.035896 182.0 121.557198 14.0 125.025002 25.0 128.072403 936.0 131.0354 30.0 143.035004 88.0 150.227798 14.0 161.044403 390.0 172.060104 999.0 179.054199 270.0 194.428101 16.0 209.023407 14.0 221.065796 235.0 323.098785 67.0 341.108795 94.0 383.118713 256.0 394.069794 16.0 485.150391 53.0 507.570312 18.0 545.171326 87.0 665.216492 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334535 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run631:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334535 SCANS=12996 71.013802 203.0 83.013901 22.0 85.029503 69.0 87.008797 34.0 89.024399 238.0 97.029701 43.0 101.024399 238.0 108.021698 141.0 113.024498 181.0 114.577301 20.0 118.647697 19.0 119.035103 191.0 121.029602 107.0 121.033997 22.0 123.045197 220.0 125.024498 142.0 131.035294 28.0 135.045303 23.0 143.035004 69.0 147.887299 24.0 147.895004 23.0 147.904999 33.0 147.9142 58.0 147.923904 65.0 147.934006 55.0 147.942505 29.0 147.951202 22.0 147.960205 23.0 161.045593 91.0 169.343597 23.0 170.3974 23.0 173.499496 36.0 179.056107 176.0 191.9767 23.0 201.070999 29.0 202.078796 999.0 202.095993 261.0 202.100693 130.0 202.113998 39.0 202.984604 25.0 214.727402 20.0 221.066803 153.0 263.077698 34.0 279.617188 22.0 285.098114 79.0 323.077301 29.0 323.098511 929.0 391.384796 22.0 447.150787 183.0 462.246704 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334536 PEPMASS=607.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 266.2612 Da; putative annotation: N/A; putative formula: C18H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334536 SCANS=12997 59.013199 356.0 63.788399 159.0 71.013199 312.0 71.916496 127.0 77.8936 127.0 87.0084 202.0 89.024101 304.0 91.8908 220.0 101.0243 205.0 113.024696 282.0 117.277702 132.0 137.412094 166.0 137.462906 146.0 140.929901 182.0 147.611603 149.0 161.044998 217.0 176.284195 196.0 179.055603 218.0 193.685501 160.0 268.127289 172.0 283.264801 999.0 297.283203 253.0 341.109192 585.0 350.289886 176.0 427.479004 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334537 PEPMASS=410.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 84.9331 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:4562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334537 SCANS=12998 61.986698 69.0 61.993999 45.0 73.039597 32.0 127.0923 71.0 153.066803 257.0 166.049698 227.0 171.071594 49.0 183.006104 94.0 183.021301 68.0 309.174103 66.0 325.185608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334538 PEPMASS=537.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 358.2142 Da; putative annotation: N/A; putative formula: C22H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334538 SCANS=12999 55.895199 233.0 59.012299 969.0 71.012398 313.0 85.027901 324.0 87.422501 295.0 89.022903 999.0 89.686302 270.0 94.164101 270.0 101.022797 328.0 125.095497 348.0 169.085907 674.0 174.845001 292.0 179.056198 353.0 181.050003 370.0 233.3582 315.0 310.084808 391.0 367.210114 390.0 427.805695 358.0 439.78891 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334539 PEPMASS=483.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 290.0611 Da; putative annotation: N/A; putative formula: C7H10N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:12630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334539 SCANS=13000 59.014099 277.0 66.694901 71.0 71.014198 99.0 72.993301 305.0 85.0299 125.0 101.025101 78.0 101.300499 69.0 103.004402 87.0 113.024597 366.0 131.035202 125.0 154.995407 66.0 171.1147 69.0 193.035904 999.0 267.072693 288.0 289.055115 147.0 411.814514 70.0 483.100098 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334540 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run311:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334540 SCANS=13001 72.992996 72.0 75.008698 109.0 83.013802 71.0 93.0345 27.0 107.013901 37.0 108.021698 52.0 109.029503 355.0 111.009003 12.0 117.019402 16.0 121.029701 11.0 123.045197 76.0 124.016899 10.0 125.024399 56.0 135.029999 454.0 135.045303 28.0 137.024506 36.0 147.030106 11.0 149.024506 13.0 151.003693 235.0 152.011597 41.0 153.019302 999.0 153.0271 10.0 153.030594 21.0 153.055801 69.0 173.501694 34.0 177.019302 55.0 195.029999 46.0 202.078796 151.0 202.095795 34.0 202.100693 21.0 315.072296 279.0 315.107605 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334541 PEPMASS=983.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 790.4195 Da; putative annotation: N/A; putative formula: C48H58N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334541 SCANS=13002 71.013901 196.0 72.417297 59.0 72.993202 311.0 75.008904 189.0 80.425903 49.0 82.410797 39.0 85.029701 222.0 87.009003 56.0 88.669403 49.0 89.024597 53.0 91.230904 52.0 95.014 85.0 99.009003 157.0 99.405602 48.0 100.828903 54.0 101.024696 90.0 103.003899 102.0 113.024597 630.0 116.419502 47.0 116.928802 128.0 121.844902 44.0 124.418098 48.0 127.679398 52.0 129.461807 48.0 130.747498 43.0 131.035095 65.0 145.169296 43.0 151.797699 51.0 157.014694 101.0 175.025406 143.0 193.035599 404.0 204.852707 55.0 211.745102 44.0 216.784393 152.0 220.374207 49.0 301.672791 48.0 351.057495 762.0 645.367004 57.0 821.401428 275.0 983.455322 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334542 PEPMASS=459.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 298.1265 Da; putative annotation: N/A; putative formula: C11H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334542 SCANS=13003 55.017502 63.0 58.497799 24.0 59.012501 146.0 69.033203 37.0 69.801697 35.0 71.012497 622.0 73.028099 463.0 75.007301 29.0 81.033096 43.0 83.012497 225.0 85.028 141.0 85.999397 51.0 87.007202 52.0 87.043999 36.0 89.023102 99.0 95.012398 67.0 97.028198 252.0 99.007698 174.0 99.924797 40.0 101.023102 720.0 101.0299 35.0 113.023399 221.0 115.038498 123.0 116.926804 33.0 117.054497 235.0 124.637199 27.0 125.023201 89.0 141.523697 25.0 143.0336 133.0 161.044601 999.0 161.057999 50.0 171.123703 28.0 175.059998 86.0 181.035995 56.0 219.086197 204.0 251.112701 174.0 265.103088 33.0 279.108185 39.0 293.124115 72.0 335.134003 289.0 413.113708 43.0 413.166504 477.0 459.167786 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334543 PEPMASS=1139.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 964.2594 Da; putative annotation: N/A; putative formula: C54H44O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334543 SCANS=13004 59.014198 117.0 69.034897 76.0 71.014099 185.0 72.993896 50.0 73.0299 305.0 73.260902 33.0 74.1408 40.0 75.313797 33.0 77.460999 36.0 78.959198 37.0 83.014297 53.0 85.0298 501.0 87.009102 999.0 95.014297 70.0 97.030098 161.0 101.025299 108.0 103.040901 121.0 103.598 31.0 113.024902 848.0 115.004501 168.0 129.020096 73.0 131.035706 134.0 157.015396 260.0 168.614899 38.0 173.0466 325.0 174.124496 32.0 175.025497 723.0 217.036804 324.0 227.633499 34.0 227.782104 34.0 259.605103 36.0 296.000305 35.0 537.113281 221.0 597.132874 56.0 741.172302 90.0 759.187073 153.0 866.13739 37.0 917.211975 158.0 1139.260376 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334544 PEPMASS=388.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 46.9268 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334544 SCANS=13005 67.109901 48.0 69.034103 60.0 71.013603 747.0 71.025002 59.0 71.083298 44.0 71.185204 60.0 72.016197 60.0 74.427498 58.0 74.990501 632.0 75.011902 54.0 75.316399 46.0 79.955101 71.0 80.246498 68.0 85.027702 54.0 85.037697 102.0 89.024498 999.0 89.111099 56.0 89.132599 44.0 90.002899 83.0 90.027901 169.0 90.213997 44.0 95.9524 593.0 96.960297 995.0 98.958099 91.0 101.024597 238.0 113.026398 418.0 113.155602 64.0 113.253197 70.0 118.983704 63.0 119.034698 517.0 119.505699 54.0 120.037201 66.0 131.032898 106.0 135.970505 51.0 146.027405 86.0 161.046005 59.0 179.057602 121.0 181.059204 68.0 181.719604 63.0 234.020706 44.0 259.138489 74.0 281.099304 55.0 341.109894 504.0 341.237213 52.0 341.670288 43.0 342.110901 482.0 342.648499 48.0 343.119812 52.0 343.435211 46.0 388.038513 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334545 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 232.0499 Da; putative annotation: N/A; putative formula: C12H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:2780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334545 SCANS=13006 59.013199 541.0 60.450901 144.0 70.945503 672.0 71.013298 671.0 76.277397 194.0 82.292397 201.0 89.024101 949.0 92.068199 849.0 101.0243 448.0 109.029198 163.0 113.024498 229.0 119.034698 330.0 128.999207 790.0 141.056305 168.0 143.034607 342.0 145.029099 221.0 161.0242 496.0 162.032104 501.0 177.056198 240.0 179.056 999.0 220.013199 217.0 223.029099 217.0 251.410599 210.0 357.117188 587.0 411.108093 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334546 PEPMASS=513.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 352.2101 Da; putative annotation: N/A; putative formula: C19H33N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:10392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334546 SCANS=13007 70.983498 13.0 71.009903 16.0 71.013397 192.0 73.029198 110.0 83.013397 39.0 85.029198 129.0 89.024002 33.0 96.613403 12.0 97.029503 14.0 99.0084 55.0 101.017403 21.0 101.024002 351.0 113.024002 192.0 125.024002 14.0 126.272797 13.0 128.472305 14.0 131.023804 19.0 131.0345 319.0 143.034607 34.0 159.029099 39.0 161.045105 299.0 173.539505 250.0 178.956604 15.0 215.277206 17.0 335.206909 999.0 336.210297 79.0 443.712097 15.0 467.24881 914.0 467.325806 28.0 468.252289 89.0 513.254028 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334547 PEPMASS=281.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 131.9827 Da; putative annotation: N/A; putative formula: CHN4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301322_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_2_Neg:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334547 SCANS=13008 57.033699 173.0 59.012699 678.0 63.067902 88.0 65.856102 106.0 65.860397 85.0 71.012703 780.0 71.1698 84.0 72.991898 98.0 73.028397 273.0 76.874496 95.0 78.917801 87.0 80.915703 317.0 80.964302 125.0 85.028503 703.0 87.007698 999.0 89.023399 636.0 97.028503 107.0 99.007698 247.0 101.023399 524.0 113.023804 548.0 119.034599 110.0 123.044701 113.0 129.018204 207.0 131.034195 460.0 138.019897 97.0 163.074997 120.0 167.081894 80.0 174.9991 126.0 183.587402 86.0 191.032303 197.0 191.055206 245.0 234.998199 139.0 235.021103 523.0 237.001999 109.0 237.089096 106.0 237.125305 216.0 253.032898 132.0 281.112701 460.0 281.142303 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334548 PEPMASS=234.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 81.9721 Da; putative annotation: N/A; putative formula: C2H-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_6:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334548 SCANS=13009 66.0336 26.0 70.028702 63.0 79.956299 26.0 80.964104 124.0 82.028702 57.0 83.036598 32.0 84.044296 159.0 93.033302 23.0 107.049301 32.0 112.9841 13.0 115.019798 10.0 121.028297 23.0 121.990898 26.0 124.006203 123.0 126.054703 20.0 133.052307 22.0 134.036407 28.0 134.059998 999.0 134.088898 13.0 135.063599 59.0 147.043793 14.0 150.022202 40.0 160.075897 12.0 166.991898 12.0 172.075104 38.0 190.086304 72.0 194.987396 19.0 214.993301 24.0 232.980804 12.0 233.003403 24.0 233.154099 11.0 234.043304 447.0 234.075806 78.0 234.102295 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334549 PEPMASS=353.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 68.9081 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_K:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334549 SCANS=13010 63.961899 238.0 64.969704 213.0 68.994904 16.0 87.583298 15.0 94.994499 15.0 96.959602 15.0 112.986099 15.0 132.966705 13.0 139.993805 245.0 141.001801 776.0 142.0047 85.0 142.996994 22.0 146.988007 13.0 148.957703 20.0 164.074997 296.0 167.738602 19.0 170.987793 16.0 172.622299 15.0 178.992706 21.0 193.011993 15.0 198.059494 774.0 198.999405 20.0 199.062393 139.0 204.989502 14.0 206.988098 18.0 209.004196 16.0 216.989594 33.0 217.9814 22.0 220.984207 15.0 226.994202 31.0 228.9888 179.0 229.009094 15.0 240.106293 112.0 241.110397 18.0 244.984695 64.0 247.000305 66.0 248.996902 200.0 252.989594 26.0 264.991394 22.0 266.986786 76.0 269.002106 56.0 272.979889 72.0 284.096191 999.0 284.994995 16.0 285.099701 286.0 292.984802 29.0 312.991486 26.0 332.977112 24.0 352.182709 25.0 352.982605 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334550 PEPMASS=659.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 480.2745 Da; putative annotation: N/A; putative formula: C28H40N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334550 SCANS=13011 59.012901 999.0 66.241997 98.0 71.012901 841.0 73.028702 237.0 81.134003 112.0 84.345497 147.0 85.028603 266.0 87.0075 117.0 89.023499 744.0 89.909203 144.0 89.916496 138.0 101.023598 903.0 103.0392 128.0 113.023598 398.0 115.6455 114.0 117.716499 125.0 119.034103 222.0 143.034195 148.0 149.397507 113.0 158.204102 121.0 161.045105 252.0 163.060806 195.0 204.269699 147.0 216.238297 124.0 217.518295 141.0 218.5952 227.0 303.511597 183.0 356.195312 133.0 388.898193 142.0 467.265106 132.0 613.322571 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334551 PEPMASS=789.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 448.285 Da; putative annotation: N/A; putative formula: C27H46O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334551 SCANS=13012 55.6292 24.0 56.773201 22.0 59.012901 352.0 60.623501 21.0 66.139397 26.0 71.012901 307.0 72.992203 48.0 73.028503 82.0 74.816498 25.0 83.013 52.0 85.028603 202.0 87.007797 107.0 89.023499 112.0 89.506203 23.0 99.007797 75.0 99.3834 24.0 99.953003 24.0 100.987099 45.0 101.023598 408.0 101.995003 589.0 103.002998 27.0 113.023697 131.0 124.492401 25.0 143.034195 28.0 161.045105 59.0 166.070602 30.0 258.84021 23.0 334.726288 26.0 343.262604 30.0 465.286011 286.0 467.308105 27.0 509.310211 30.0 613.665527 28.0 649.146423 25.0 686.708191 24.0 789.392883 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334552 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 168.0423 Da; putative annotation: N/A; putative formula: C8H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334552 SCANS=13013 53.818298 15.0 71.013702 164.0 73.029404 50.0 85.029297 52.0 89.024101 23.0 96.959396 17.0 99.008499 28.0 99.780502 19.0 101.024498 133.0 109.029503 43.0 113.024498 121.0 121.029602 34.0 122.0373 999.0 123.045197 216.0 123.844803 16.0 137.024399 51.0 137.061295 17.0 137.250198 16.0 143.035095 19.0 147.045593 25.0 153.019394 27.0 159.029999 32.0 161.0457 223.0 165.055603 188.0 177.055603 65.0 285.098785 61.0 329.087891 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334553 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334553 SCANS=13014 65.958298 11.0 69.260498 11.0 71.0131 112.0 73.0289 31.0 84.124702 10.0 85.028603 47.0 87.008003 29.0 88.003197 30.0 89.023804 12.0 101.023598 101.0 113.023499 65.0 125.146698 10.0 157.874298 10.0 159.029495 23.0 161.044495 251.0 162.047806 12.0 163.075394 999.0 163.0905 15.0 164.079102 47.0 173.542404 110.0 191.585403 10.0 204.227402 10.0 240.601196 12.0 325.128113 61.0 371.133606 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334554 PEPMASS=549.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 356.1267 Da; putative annotation: N/A; putative formula: C13H20N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334554 SCANS=13015 50.515099 23.0 51.700001 21.0 53.574799 26.0 56.5541 21.0 59.104198 28.0 71.014 76.0 71.331596 21.0 72.993401 148.0 73.0298 47.0 75.009201 24.0 76.277298 25.0 85.0299 184.0 85.800697 23.0 89.024803 67.0 95.014198 33.0 99.009102 43.0 101.024902 97.0 103.004204 76.0 113.025002 363.0 130.686996 23.0 131.035507 89.0 133.015106 39.0 155.788696 28.0 163.025497 31.0 166.263 25.0 172.636993 22.0 175.025604 98.0 193.036499 809.0 193.089096 31.0 253.264496 25.0 257.131989 59.0 258.135712 26.0 267.070312 26.0 340.097412 48.0 343.121002 28.0 353.643707 25.0 355.120209 72.0 413.065796 28.0 545.56427 28.0 549.117981 53.0 549.164185 999.0 549.198792 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334555 PEPMASS=264.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylhistidine (delta mass: 67.9849 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_3_3:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334555 SCANS=13016 66.033203 26.0 72.009903 21.0 80.038696 116.0 81.045303 139.0 110.072403 999.0 134.071899 179.0 137.037903 152.0 147.066406 177.0 148.067093 49.0 152.083405 180.0 154.062698 685.0 163.043198 21.0 196.073395 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334556 PEPMASS=869.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 446.1336 Da; putative annotation: N/A; putative formula: C32H19N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334556 SCANS=13017 50.151402 49.0 53.192699 48.0 55.7001 54.0 69.6502 59.0 74.570503 54.0 76.514099 58.0 91.865997 75.0 109.1511 54.0 112.984398 224.0 115.206596 61.0 124.055901 67.0 145.064606 95.0 166.8311 66.0 175.074402 72.0 177.091293 212.0 203.070496 108.0 248.631302 68.0 305.460114 68.0 323.128387 158.0 335.165314 824.0 352.123596 70.0 379.154388 378.0 423.145691 999.0 667.230225 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334557 PEPMASS=1489.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 1340.6011 Da; putative annotation: N/A; putative formula: C103H76N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334557 SCANS=13018 57.024101 124.0 59.0098 182.0 59.012199 999.0 59.726002 111.0 63.811199 110.0 71.012299 975.0 72.9916 192.0 79.5933 123.0 85.028 421.0 87.0075 179.0 89.023201 267.0 95.012604 212.0 97.120499 117.0 101.023201 439.0 108.968399 138.0 110.459801 120.0 111.007202 153.0 113.0233 616.0 113.041397 140.0 113.059097 145.0 115.0383 136.0 131.033798 225.0 132.727402 127.0 138.341003 145.0 143.034195 546.0 161.044907 220.0 205.071793 281.0 234.235901 127.0 249.604797 139.0 276.046814 127.0 323.484497 148.0 437.22229 140.0 468.651489 152.0 506.735992 148.0 853.941528 183.0 913.061523 160.0 1417.154419 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334558 PEPMASS=899.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 720.37 Da; putative annotation: N/A; putative formula: C35H56N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_19:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334558 SCANS=13019 53.361698 61.0 57.863499 64.0 59.012402 999.0 60.996201 59.0 68.158997 68.0 71.012398 819.0 73.028198 247.0 83.012604 104.0 85.028099 246.0 89.023003 741.0 97.028 104.0 99.436798 78.0 101.023201 664.0 112.984398 87.0 113.023201 615.0 119.0336 317.0 125.023201 239.0 127.039299 84.0 143.033905 176.0 161.0448 399.0 193.556198 77.0 204.854706 68.0 208.946793 78.0 219.501907 82.0 221.064896 137.0 245.063995 95.0 263.075806 99.0 429.5625 78.0 432.009399 89.0 663.908325 89.0 695.360107 89.0 854.371094 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334559 PEPMASS=707.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 532.1932 Da; putative annotation: N/A; putative formula: C24H24N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334559 SCANS=13020 52.591702 113.0 53.964199 109.0 59.012402 379.0 59.686401 125.0 66.784798 120.0 71.012497 229.0 72.926102 132.0 73.758499 125.0 85.028198 684.0 89.023102 141.0 91.307404 138.0 91.801102 134.0 95.012299 141.0 103.229897 135.0 107.379097 130.0 110.223999 132.0 112.441803 178.0 113.023003 999.0 115.261597 133.0 134.036499 189.0 137.579605 149.0 142.465897 166.0 149.059998 482.0 175.024002 186.0 183.102097 985.0 227.6772 171.0 296.697906 142.0 325.094513 191.0 531.182373 235.0 707.217102 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334560 PEPMASS=965.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 774.2006 Da; putative annotation: N/A; putative formula: C51H37O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:6326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334560 SCANS=13021 84.020103 12.0 85.027901 309.0 92.1912 16.0 111.007202 123.0 112.010399 17.0 129.017899 50.0 133.012604 15.0 147.028503 35.0 154.997192 24.0 173.007904 80.0 174.0112 19.0 179.0336 11.0 191.0186 319.0 192.022293 10.0 209.029404 999.0 300.027405 130.0 301.034698 70.0 371.061707 10.0 609.147217 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334561 PEPMASS=601.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 422.2639 Da; putative annotation: N/A; putative formula: C20H42N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:13139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334561 SCANS=13022 51.877602 102.0 53.165798 96.0 58.619801 114.0 59.0131 591.0 59.702599 98.0 60.973801 123.0 62.205799 107.0 71.0131 501.0 71.337097 101.0 73.026199 103.0 73.028603 169.0 73.7118 114.0 82.352501 117.0 83.013397 183.0 87.008202 839.0 87.592201 120.0 89.023903 862.0 96.239998 113.0 99.3629 154.0 101.024101 724.0 101.027199 138.0 110.658401 138.0 112.577003 142.0 112.985497 443.0 113.024399 723.0 124.904099 127.0 126.810898 129.0 126.886002 127.0 161.045395 198.0 162.088196 127.0 179.056305 315.0 229.728897 137.0 277.217102 999.0 291.232788 389.0 317.379211 146.0 328.669312 134.0 341.109985 435.0 342.842896 139.0 375.342285 137.0 401.736115 193.0 410.807098 148.0 467.872101 124.0 470.982086 137.0 501.660309 131.0 562.912415 160.0 578.004822 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334562 PEPMASS=506.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 345.179 Da; putative annotation: N/A; putative formula: C16H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F6:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334562 SCANS=13023 55.7206 103.0 59.0135 258.0 71.013199 636.0 73.029099 290.0 79.548698 123.0 85.029297 171.0 89.0242 274.0 99.009003 179.0 101.024101 810.0 113.024803 464.0 118.924103 219.0 119.306396 129.0 158.573502 130.0 159.0298 187.0 161.045303 935.0 193.639496 109.0 323.241302 133.0 329.917603 129.0 331.177612 352.0 332.843903 159.0 463.218506 999.0 469.1987 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334563 PEPMASS=597.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.4211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334563 SCANS=13024 59.012501 733.0 60.0158 28.0 71.012199 57.0 78.957397 23.0 89.023003 181.0 89.041298 29.0 97.714996 72.0 101.023201 595.0 102.026398 32.0 113.022903 96.0 115.038803 78.0 119.0336 73.0 143.034195 38.0 152.994705 134.0 161.044006 35.0 179.054794 351.0 213.200806 29.0 224.070007 24.0 236.104797 70.0 255.232498 212.0 256.236786 93.0 264.241394 31.0 271.210785 90.0 272.213409 74.0 279.232391 96.0 280.264313 36.0 281.248108 297.0 281.268188 71.0 282.252991 122.0 283.266113 358.0 284.267487 105.0 293.177795 256.0 297.281189 186.0 298.283112 330.0 303.232391 32.0 327.232391 26.0 341.108612 907.0 430.016296 22.0 481.312012 43.0 486.802094 22.0 522.359314 30.0 523.357971 394.0 536.50647 28.0 537.326721 84.0 537.509888 999.0 537.55127 33.0 597.120422 29.0 597.22937 133.0 597.305481 125.0 597.348816 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334564 PEPMASS=368.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 27.8529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301378_JF_TREC_SW_SPE_DOM_RSC_LSI_03_PPL_Blank_Neg:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334564 SCANS=13025 57.0336 241.0 59.012901 980.0 69.0336 216.0 71.012802 615.0 72.991997 378.0 73.028198 289.0 75.007797 197.0 78.917999 185.0 80.915497 217.0 80.964302 201.0 83.012703 166.0 83.049004 195.0 85.028397 528.0 86.023598 246.0 87.007599 443.0 89.0233 428.0 98.024002 326.0 99.0075 262.0 99.0439 193.0 101.023499 477.0 110.023598 172.0 110.060097 173.0 112.038902 163.0 113.023598 766.0 121.064796 179.0 123.044502 196.0 124.039497 248.0 125.023201 187.0 125.060204 162.0 137.059998 152.0 147.080093 169.0 149.059296 171.0 152.071106 187.0 161.045303 278.0 161.059494 219.0 175.075607 151.0 224.955093 183.0 237.125198 138.0 263.10321 229.0 263.1362 233.0 307.087585 178.0 307.129211 261.0 323.095886 219.0 325.092194 185.0 325.139191 296.0 347.176208 147.0 351.076294 227.0 351.118805 186.0 369.084808 417.0 369.132202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334565 PEPMASS=603.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 424.123 Da; putative annotation: N/A; putative formula: C17H20N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:12890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334565 SCANS=13026 45.481201 486.0 47.812199 431.0 49.187901 418.0 59.013901 691.0 71.014503 420.0 89.024696 867.0 101.024902 988.0 113.025101 474.0 119.0355 536.0 161.046097 999.0 179.055695 565.0 221.066803 613.0 241.393295 431.0 383.11911 556.0 416.095306 491.0 432.964111 429.0 458.325409 468.0 479.563812 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334566 PEPMASS=275.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Divaric acid (delta mass: 79.9909 Da; putative annotation: N/A; putative formula: C4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334566 SCANS=13027 79.956497 92.0 93.034599 15.0 107.048103 16.0 109.030701 116.0 135.005295 55.0 137.024002 426.0 144.054993 85.0 145.032303 38.0 147.082306 77.0 148.051697 115.0 149.058502 58.0 157.073898 119.0 159.046494 80.0 159.084 80.0 161.013397 80.0 164.011795 81.0 171.051407 41.0 175.076996 42.0 176.998993 21.0 177.056 315.0 185.061493 97.0 186.069397 86.0 187.076996 270.0 188.046707 358.0 189.053406 43.0 195.047806 199.0 201.059998 112.0 202.064697 236.0 203.069901 809.0 215.033401 197.0 216.047394 46.0 219.067795 70.0 229.050598 191.0 231.065002 999.0 275.059387 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334567 PEPMASS=241.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmol Hydrochloride (delta mass: 43.9916 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC4:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334567 SCANS=13028 91.907303 17.0 112.984001 44.0 121.028397 28.0 146.866394 56.0 160.841003 235.0 160.854202 11.0 162.837997 232.0 172.879593 14.0 179.144196 12.0 180.911697 11.0 196.105606 13.0 197.073196 999.0 197.153793 64.0 198.076797 75.0 223.134293 34.0 240.162506 11.0 241.063705 121.0 241.144501 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334568 PEPMASS=375.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bestatin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334568 SCANS=13029 65.935303 15.0 68.255798 15.0 72.992599 39.0 82.712196 16.0 84.703499 16.0 89.133797 16.0 91.901299 16.0 102.9561 28.0 114.092201 212.0 130.087097 999.0 131.050095 60.0 133.065399 92.0 142.086899 84.0 144.102493 100.0 159.5448 19.0 188.092407 22.0 263.175293 30.0 307.165894 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334569 PEPMASS=743.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-[2-Hydroxy-4-methyl-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxy-3-[3-methyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]benzoic acid (delta mass: 90.0322 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334569 SCANS=13030 55.0172 19.0 57.032902 39.0 59.012402 999.0 69.032898 19.0 71.012398 635.0 72.991699 41.0 73.028 77.0 83.012299 68.0 85.028099 203.0 87.007401 47.0 89.023003 759.0 95.012497 79.0 97.027802 52.0 99.007202 54.0 101.023102 588.0 113.023102 568.0 119.0336 265.0 125.022903 44.0 131.033798 51.0 138.031403 65.0 139.039001 21.0 141.091095 25.0 143.033798 70.0 143.070404 51.0 153.054901 131.0 158.089294 19.0 161.044693 51.0 164.250595 21.0 167.033707 24.0 179.056 29.0 195.757706 17.0 202.063202 44.0 203.072403 23.0 203.091705 41.0 217.087204 23.0 221.065796 96.0 233.082199 27.0 291.954315 20.0 355.119202 24.0 371.112091 30.0 373.130188 66.0 373.191589 21.0 387.146912 21.0 401.162506 66.0 404.14859 64.0 405.153015 40.0 419.172485 130.0 563.214722 77.0 581.22583 23.0 743.277405 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334570 PEPMASS=939.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 346.2332 Da; putative annotation: N/A; putative formula: C22H34OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097058_n:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334570 SCANS=13031 59.012402 423.0 69.029503 21.0 69.033096 344.0 71.012497 91.0 72.9916 19.0 73.027802 47.0 83.0121 34.0 83.048897 18.0 85.027802 29.0 89.023102 80.0 95.048798 758.0 96.051903 52.0 99.007202 33.0 101.023201 112.0 109.063904 20.0 112.794296 16.0 113.022797 38.0 113.059303 24.0 115.039001 21.0 119.049004 25.0 121.064598 426.0 122.0681 43.0 129.091003 19.0 131.0336 27.0 137.096802 26.0 147.080093 130.0 157.085907 103.0 171.101501 62.0 173.082703 17.0 173.096405 57.0 187.096298 36.0 199.112396 20.0 201.112503 43.0 209.118393 37.0 215.128906 39.0 245.139206 34.0 299.165405 534.0 300.167999 34.0 327.217987 19.0 343.213806 37.0 344.216797 25.0 345.228394 999.0 346.231903 21.0 430.771088 17.0 438.59201 16.0 461.218506 326.0 462.221893 32.0 593.260986 781.0 594.263489 57.0 741.674011 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334571 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 17.9663 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334571 SCANS=13032 59.012299 290.0 69.033203 170.0 71.0121 509.0 72.9916 139.0 73.027901 136.0 75.007103 462.0 78.957397 187.0 80.922897 122.0 85.028198 271.0 89.022697 516.0 95.0121 151.0 96.958702 999.0 97.027802 234.0 99.007202 338.0 101.022797 268.0 102.136398 130.0 105.017998 220.0 113.022903 503.0 117.017197 170.0 119.033096 149.0 123.475998 136.0 134.798492 131.0 143.033493 378.0 149.044693 173.0 153.768097 135.0 154.904999 266.0 161.044907 438.0 163.060104 166.0 170.997299 159.0 176.899094 253.0 178.897003 280.0 179.055298 136.0 184.149704 148.0 199.590698 140.0 222.893707 546.0 232.921204 168.0 233.067093 254.0 238.880005 569.0 245.067093 459.0 260.873413 287.0 323.100006 270.0 359.07431 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334572 PEPMASS=812.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 147.0605 Da; putative annotation: N/A; putative formula: C9H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334572 SCANS=13033 146.044998 48.0 179.055298 29.0 308.093994 41.0 308.12439 332.0 341.107605 52.0 503.163391 29.0 665.215027 282.0 738.953979 40.0 809.731689 24.0 812.175598 20.0 812.281921 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334573 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 126.0318 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334573 SCANS=13034 51.662899 55.0 55.196201 61.0 59.012199 254.0 71.003502 53.0 71.012199 296.0 72.877296 55.0 72.991501 95.0 73.028 138.0 85.027802 181.0 87.007202 250.0 89.022797 259.0 93.358902 69.0 95.012299 64.0 97.027802 87.0 99.007202 121.0 99.043602 169.0 101.022797 299.0 103.918503 83.0 113.022903 285.0 119.033897 97.0 125.023399 75.0 129.018097 72.0 131.033798 189.0 137.023605 77.0 139.038193 101.0 141.017807 86.0 141.054092 96.0 143.033707 277.0 144.872101 115.0 148.985504 88.0 161.044403 141.0 167.034195 98.0 169.016602 71.0 174.9543 129.0 185.044998 75.0 197.093002 112.0 250.956299 71.0 276.937195 77.0 278.951111 109.0 304.931305 181.0 305.088013 999.0 305.123108 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334574 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 41.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S026:scan:12007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334574 SCANS=13035 107.050102 206.0 108.049301 75.0 111.044403 38.0 118.032303 87.0 120.021004 191.0 120.046303 200.0 121.030098 100.0 122.055 68.0 132.047302 278.0 134.036804 151.0 146.024796 151.0 147.031998 88.0 148.041504 244.0 149.045502 124.0 162.054001 88.0 163.5616 39.0 164.072906 999.0 165.074997 116.0 183.0896 59.0 199.094101 102.0 201.074799 52.0 201.113403 169.0 202.015198 67.0 203.128204 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334575 PEPMASS=256.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 139.9192 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:5321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334575 SCANS=13036 51.0812 10.0 51.5784 10.0 52.628502 12.0 71.050003 181.0 76.576401 11.0 99.925797 21.0 116.928497 392.0 117.055603 999.0 117.065498 19.0 131.475906 11.0 156.895203 28.0 157.0354 33.0 255.073303 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334576 PEPMASS=535.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334576 SCANS=13037 51.6852 155.0 59.013599 999.0 71.013802 963.0 72.993103 978.0 75.008904 289.0 82.165398 176.0 85.0299 648.0 103.004799 292.0 113.025398 356.0 173.621796 193.0 193.036194 855.0 193.659393 163.0 253.186005 198.0 256.81601 169.0 289.600708 183.0 334.727692 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334577 PEPMASS=476.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 283.0376 Da; putative annotation: N/A; putative formula: C9H9N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334577 SCANS=13038 54.8092 66.0 56.062599 55.0 56.2724 63.0 59.013699 358.0 71.013802 376.0 71.841202 63.0 72.790901 59.0 72.993202 423.0 84.438103 75.0 85.0299 301.0 91.996201 92.0 96.935097 64.0 96.960701 999.0 103.656303 83.0 110.025703 73.0 113.025497 93.0 122.895699 77.0 148.910995 122.0 193.036194 316.0 254.982605 92.0 396.116486 106.0 422.193695 80.0 476.070496 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334578 PEPMASS=561.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:5687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334578 SCANS=13039 59.009998 32.0 71.006203 76.0 73.0289 76.0 83.011902 32.0 84.016296 32.0 85.029297 38.0 89.023903 114.0 97.033203 38.0 101.021599 289.0 101.4487 32.0 107.034203 76.0 113.021797 189.0 113.418098 32.0 115.040298 38.0 118.669701 32.0 119.031303 151.0 123.711601 32.0 125.017097 38.0 126.992302 32.0 142.5961 32.0 143.027695 151.0 149.041199 38.0 159.025803 38.0 160.542892 32.0 161.045502 763.0 162.020706 32.0 162.710205 32.0 163.445999 32.0 166.710693 32.0 179.050705 999.0 184.053604 32.0 184.221497 32.0 187.690308 32.0 189.827698 32.0 196.0569 32.0 198.031601 32.0 221.064896 263.0 229.017105 32.0 232.985794 32.0 239.020096 32.0 263.075897 216.0 281.090515 189.0 314.963715 76.0 341.105103 234.0 383.073914 32.0 387.097595 38.0 392.948395 114.0 426.866913 32.0 517.196228 38.0 561.151001 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334579 PEPMASS=511.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 170.013 Da; putative annotation: N/A; putative formula: C7H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334579 SCANS=13040 52.644001 90.0 55.925701 102.0 57.043098 123.0 59.013302 159.0 61.639702 144.0 64.872398 119.0 71.013397 351.0 85.029099 151.0 89.024101 480.0 91.018997 140.0 93.034401 162.0 101.024399 244.0 107.848198 109.0 113.0243 182.0 119.034698 245.0 121.300797 116.0 125.0243 216.0 128.790497 118.0 137.0242 216.0 143.035294 178.0 151.0401 953.0 153.667801 120.0 179.055298 226.0 200.683395 117.0 221.065903 168.0 323.097412 659.0 359.075287 202.0 462.776611 147.0 511.122589 999.0 511.379486 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334580 PEPMASS=496.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 298.142 Da; putative annotation: N/A; putative formula: C15H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334580 SCANS=13041 74.6129 16.0 79.073799 14.0 81.035103 58.0 82.030197 336.0 82.954498 20.0 84.045898 21.0 85.030098 70.0 92.051498 24.0 94.030502 101.0 108.0392 30.0 108.0466 862.0 109.031197 18.0 110.0261 22.0 110.062599 18.0 111.009399 18.0 112.041603 254.0 114.057098 16.0 124.0411 68.0 126.056702 33.0 134.2164 15.0 136.040298 999.0 167.641098 15.0 187.684204 15.0 198.0392 228.0 206.996201 23.0 277.809814 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334581 PEPMASS=258.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-METHOXY-3-INDOLEACETIC ACID (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:43_b1t4_wt:scan:3202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334581 SCANS=13042 77.000298 13.0 86.416901 13.0 88.545502 17.0 99.264999 16.0 171.068207 66.0 172.076401 30.0 186.055603 334.0 186.092102 90.0 199.063507 999.0 200.071503 18.0 214.087006 191.0 218.081604 39.0 258.078094 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334582 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SACCHARIC ACID (delta mass: 172.0734 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334582 SCANS=13043 54.510101 32.0 57.033298 117.0 57.0453 30.0 59.0126 57.0 71.012398 45.0 83.012703 39.0 84.0205 64.0 85.028198 999.0 85.033401 57.0 85.064598 107.0 86.031601 45.0 96.800003 32.0 113.059303 47.0 114.849998 37.0 129.018204 99.0 147.0289 98.0 160.378601 32.0 191.018997 268.0 196.944199 35.0 209.029907 85.0 285.342712 38.0 352.843201 37.0 360.839996 37.0 361.188202 39.0 381.104706 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334583 PEPMASS=251.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 72.0722 Da; putative annotation: N/A; putative formula: C3H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334583 SCANS=13044 59.0172 636.0 71.017799 498.0 73.0364 135.0 85.032799 436.0 87.055603 221.0 87.061203 74.0 89.031998 223.0 101.024803 634.0 113.0252 251.0 124.054298 263.0 125.065498 661.0 161.042496 300.0 189.133499 759.0 207.132507 113.0 223.0914 118.0 251.126907 999.0 251.147095 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334584 PEPMASS=383.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 222.1092 Da; putative annotation: N/A; putative formula: C13H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334584 SCANS=13045 59.014702 25.0 71.014198 121.0 73.032402 109.0 83.019302 58.0 85.030998 294.0 89.024902 361.0 101.024902 417.0 113.024803 271.0 131.037399 292.0 133.065308 74.0 149.046295 195.0 159.030899 121.0 161.045303 485.0 193.056305 177.0 221.102997 662.0 249.059906 201.0 251.105698 51.0 251.119095 781.0 383.142303 468.0 383.165405 999.0 383.20401 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334585 PEPMASS=310.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 137.1257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC2_neg:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334585 SCANS=13046 83.050797 138.0 93.034599 999.0 99.046997 102.0 108.082199 111.0 110.0952 152.0 111.044502 472.0 137.024796 365.0 155.035004 339.0 173.045197 224.0 174.053802 97.0 310.167206 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334586 PEPMASS=715.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 536.1527 Da; putative annotation: N/A; putative formula: C20H33N4O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334586 SCANS=13047 58.9175 61.0 59.012901 139.0 62.0732 69.0 64.180199 76.0 64.982498 64.0 70.2267 65.0 71.013 143.0 72.992104 80.0 76.9673 58.0 78.918198 101.0 78.958199 148.0 79.973602 64.0 80.916 65.0 83.582703 67.0 84.737198 61.0 85.028603 116.0 87.007896 129.0 88.1679 68.0 89.023499 263.0 95.654404 64.0 96.959198 481.0 101.023697 362.0 104.219002 64.0 110.974899 368.0 113.023697 352.0 117.162804 76.0 117.204903 73.0 119.034302 86.0 125.023804 84.0 126.904297 323.0 143.034393 137.0 161.045105 229.0 179.055603 198.0 193.071304 291.0 201.289993 74.0 206.287003 80.0 219.3806 137.0 219.392395 180.0 221.066299 130.0 249.064804 77.0 276.624512 73.0 291.300598 74.0 303.3703 273.0 355.125397 282.0 445.071808 75.0 517.178101 118.0 555.759277 76.0 679.230591 999.0 696.112671 70.0 715.20752 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334587 PEPMASS=863.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 670.3721 Da; putative annotation: N/A; putative formula: C33H51N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334587 SCANS=13048 71.012802 396.0 72.992104 311.0 75.007896 311.0 82.267097 59.0 85.028603 475.0 85.087097 57.0 87.007896 104.0 87.370499 49.0 87.426498 52.0 88.1036 48.0 88.897797 55.0 89.023399 100.0 95.013199 80.0 99.008003 151.0 101.023499 78.0 103.002998 142.0 113.023697 999.0 117.018402 60.0 131.034302 74.0 143.5233 52.0 145.911499 55.0 175.024399 252.0 193.035095 655.0 235.045898 88.0 297.30249 61.0 303.352295 224.0 303.374298 486.0 315.300415 62.0 351.056793 936.0 483.405212 61.0 529.446777 61.0 604.81073 74.0 788.581177 72.0 863.406921 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334588 PEPMASS=305.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 136.0523 Da; putative annotation: (3,4-Dihydroxyphenyl)ethanol; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334588 SCANS=13049 59.0126 119.0 62.418999 12.0 70.459602 28.0 70.462799 21.0 71.012604 20.0 81.033203 23.0 85.028503 13.0 91.053596 14.0 93.033699 27.0 95.049004 39.0 96.958702 66.0 97.064697 16.0 99.0802 19.0 107.048798 13.0 109.028099 94.0 121.027702 67.0 122.035698 98.0 123.007004 18.0 123.043701 999.0 125.022697 16.0 137.023193 19.0 143.070007 23.0 151.038696 193.0 152.046707 70.0 152.209198 13.0 153.018005 53.0 153.054306 893.0 185.434402 13.0 187.039398 16.0 199.546707 16.0 217.087494 22.0 243.1595 54.0 245.139404 115.0 261.114502 14.0 305.032013 34.0 305.067505 149.0 305.102203 76.0 305.1586 222.0 305.194702 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334589 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.09 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334589 SCANS=13050 59.012798 286.0 61.9874 46.0 66.342499 47.0 71.012802 552.0 73.028397 178.0 85.028397 142.0 89.023201 301.0 97.028397 76.0 99.007401 68.0 101.023399 721.0 101.716904 46.0 109.028397 98.0 113.023102 283.0 113.105598 44.0 113.528397 48.0 114.055199 277.0 125.023598 216.0 125.032898 50.0 127.050301 82.0 128.034195 122.0 139.038803 81.0 143.034195 98.0 159.028198 54.0 161.044693 999.0 163.060196 98.0 167.033798 120.0 179.034698 56.0 180.065506 137.0 203.898804 44.0 209.128998 64.0 211.1073 95.0 215.102295 65.0 258.146088 89.0 259.128693 62.0 287.077606 714.0 306.146515 165.0 307.129913 543.0 328.612793 43.0 331.172211 44.0 421.209106 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334590 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334590 SCANS=13051 52.209702 13.0 53.083199 14.0 53.8582 13.0 54.209999 14.0 59.013699 696.0 60.332401 16.0 60.701801 14.0 71.013901 522.0 72.993103 35.0 73.029503 96.0 83.013901 44.0 85.029503 71.0 87.008698 64.0 89.024498 999.0 91.0401 102.0 91.243797 14.0 95.013901 20.0 99.008904 23.0 101.024399 761.0 113.024498 352.0 119.035004 465.0 129.019608 19.0 131.035095 43.0 139.758606 15.0 143.035202 87.0 149.045502 27.0 161.045395 139.0 171.793304 15.0 179.056198 109.0 195.051102 92.0 214.582901 30.0 220.126495 19.0 253.093002 275.0 253.217804 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334591 PEPMASS=369.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 208.0944 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:4092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334591 SCANS=13052 55.0182 89.0 57.033798 67.0 58.005199 51.0 59.013199 260.0 60.425499 15.0 62.6409 15.0 67.548103 15.0 69.043701 15.0 69.3591 18.0 71.013397 999.0 72.992798 96.0 73.028999 264.0 75.008202 24.0 79.956802 22.0 83.013496 178.0 85.029198 455.0 87.008499 76.0 89.024101 220.0 95.013603 64.0 97.029404 29.0 99.008698 136.0 101.024399 837.0 111.009399 23.0 113.024498 297.0 119.034897 77.0 125.023903 33.0 129.2556 18.0 143.035202 70.0 159.030106 83.0 159.275803 18.0 161.045395 333.0 166.054001 84.0 167.057602 33.0 179.056198 30.0 207.087204 487.0 237.317093 17.0 245.065399 20.0 301.475189 22.0 369.140198 786.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334592 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 143.0368 Da; putative annotation: 1,5-Isoquinolinediol; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334592 SCANS=13053 55.017502 18.0 57.033298 20.0 59.012501 307.0 71.012497 97.0 72.991699 15.0 73.028099 120.0 83.012497 49.0 85.028099 173.0 87.007301 14.0 89.023003 14.0 95.012398 10.0 99.007301 68.0 101.023003 557.0 113.023003 77.0 116.049202 929.0 143.033905 13.0 160.039307 999.0 161.044098 40.0 193.070908 220.0 336.108612 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334593 PEPMASS=503.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0572 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:6098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334593 SCANS=13054 57.033199 58.0 59.011398 174.0 60.239799 50.0 66.820801 50.0 67.019699 116.0 71.012299 116.0 73.025398 50.0 78.9562 58.0 83.0131 58.0 85.030502 232.0 86.753601 50.0 87.006401 788.0 88.313004 50.0 88.560204 50.0 88.757301 50.0 89.021004 370.0 89.746498 50.0 96.9636 50.0 99.043503 50.0 101.019798 174.0 111.010201 345.0 113.022598 116.0 113.610603 50.0 115.2145 50.0 119.031998 290.0 120.083 50.0 129.018494 58.0 142.618195 50.0 143.028 174.0 149.041397 58.0 151.034897 50.0 155.795593 50.0 160.553497 50.0 161.045395 232.0 167.286194 50.0 179.0522 411.0 203.057999 58.0 221.067795 116.0 263.082794 58.0 305.067596 58.0 323.095612 290.0 328.480896 58.0 341.111389 116.0 383.085205 58.0 394.044189 50.0 424.862396 50.0 441.203796 50.0 448.915314 50.0 462.100494 50.0 503.157288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334594 PEPMASS=627.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 457.2167 Da; putative annotation: N/A; putative formula: C21H36N3O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_14_Top10_posneg:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334594 SCANS=13055 60.008099 104.0 60.0084 203.0 60.008598 304.0 60.008801 289.0 60.008999 181.0 60.0093 81.0 93.0336 62.0 93.033997 125.0 93.0345 189.0 93.034897 183.0 93.035301 116.0 93.035698 53.0 111.997704 156.0 111.998199 289.0 111.998802 412.0 111.999397 360.0 111.999901 219.0 112.000504 90.0 116.045197 105.0 116.045799 213.0 116.046303 327.0 116.046898 321.0 116.047501 205.0 116.048103 97.0 137.023605 81.0 137.024307 118.0 137.025101 107.0 137.025803 66.0 142.059402 74.0 142.060196 259.0 142.061005 562.0 142.061798 888.0 142.062607 930.0 142.0634 616.0 142.064194 310.0 142.065002 89.0 170.061401 133.0 170.0625 414.0 170.063507 735.0 170.064606 999.0 170.065598 824.0 170.066696 493.0 170.067703 185.0 170.068802 50.0 313.127686 56.0 313.130402 128.0 313.132996 207.0 313.135712 231.0 313.138306 161.0 313.1409 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334595 PEPMASS=247.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334595 SCANS=13056 131.036896 31.0 132.044693 263.0 148.039703 27.0 158.024094 59.0 160.039703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334596 PEPMASS=323.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 143.9849 Da; putative annotation: N/A; putative formula: C8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_31_st2a_FR_1h_5ul_ddms2:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334596 SCANS=13057 55.183102 59.0 56.206402 64.0 57.087002 65.0 59.012699 924.0 59.936699 49.0 60.016102 181.0 71.012703 504.0 85.028198 56.0 85.218697 57.0 87.383904 55.0 89.0233 308.0 90.026604 124.0 91.0541 137.0 101.023201 169.0 105.033501 75.0 107.049103 250.0 113.023102 77.0 113.157204 52.0 114.026497 69.0 115.021301 57.0 115.672897 72.0 116.049301 143.0 117.052803 134.0 119.033798 75.0 123.043999 123.0 123.471901 58.0 131.081696 53.0 133.028198 75.0 134.036194 661.0 135.044006 795.0 145.147202 70.0 152.101395 65.0 157.321701 56.0 160.039307 200.0 161.042694 343.0 162.031006 72.0 163.039001 999.0 183.1754 56.0 203.053406 140.0 207.028793 311.0 212.483795 60.0 217.259506 152.0 218.263504 71.0 259.95459 58.0 263.075012 191.0 295.44751 61.0 303.465912 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334597 PEPMASS=367.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 221.0903 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF59_NEG:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334597 SCANS=13058 72.275497 31.0 74.024101 238.0 77.884201 32.0 78.572403 29.0 84.0448 55.0 85.036598 29.0 86.322197 32.0 91.785896 29.0 98.024101 61.0 104.034401 42.0 116.0345 145.0 144.377502 30.0 146.038498 55.0 146.044998 999.0 152.757706 31.0 165.539398 28.0 165.707306 29.0 226.763702 31.0 266.164795 28.0 282.003693 71.0 335.738403 32.0 367.103394 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334598 PEPMASS=147.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybenzaldehyde (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334598 SCANS=13059 28.7027 90.0 41.332001 18.0 41.998501 999.0 42.008499 18.0 42.050999 20.0 42.097801 36.0 42.199699 38.0 42.211498 18.0 42.257801 40.0 42.509602 42.0 42.695499 18.0 43.001202 200.0 43.1605 20.0 43.517399 18.0 43.903999 18.0 45.410099 18.0 45.4314 18.0 45.57 18.0 46.237099 18.0 49.009399 18.0 49.508499 18.0 49.6866 18.0 49.744598 18.0 49.802502 18.0 49.9828 24.0 50.0028 525.0 51.060699 18.0 51.481701 18.0 53.110401 18.0 53.212898 18.0 53.276402 18.0 53.290199 18.0 54.943501 18.0 65.014397 238.0 68.017601 112.0 68.254501 34.0 68.307098 36.0 74.324203 20.0 79.283699 22.0 91.031799 96.0 92.014702 186.0 92.032898 148.0 93.008797 88.0 94.011803 150.0 107.013199 244.0 119.0252 352.0 119.538399 30.0 121.030098 76.0 146.035202 28.0 146.964005 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334599 PEPMASS=463.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 283.9954 Da; putative annotation: N/A; putative formula: C14H4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:7847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334599 SCANS=13060 50.144501 61.0 51.258499 57.0 59.0131 291.0 60.211899 69.0 63.114201 63.0 63.4431 59.0 66.959702 70.0 70.402199 60.0 71.013199 333.0 78.074501 70.0 78.597 67.0 82.355202 61.0 86.837799 66.0 89.024002 495.0 95.013397 109.0 98.818497 74.0 100.095703 75.0 101.0242 173.0 101.0606 99.0 109.029404 69.0 113.0243 214.0 119.034897 117.0 123.008698 82.0 125.0243 484.0 134.047394 179.0 144.188202 94.0 150.213699 71.0 151.003006 101.0 161.0457 98.0 166.998901 140.0 169.014099 957.0 170.017807 123.0 179.055801 130.0 183.029907 147.0 201.728699 78.0 236.758698 74.0 241.495895 83.0 247.025894 86.0 273.003998 132.0 299.991608 299.0 300.998993 999.0 313.079803 73.0 315.22641 69.0 335.040497 105.0 356.874207 82.0 416.879486 85.0 463.052002 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334600 PEPMASS=1169.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 746.2044 Da; putative annotation: N/A; putative formula: C42H31N6O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run205:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334600 SCANS=13061 109.029503 75.0 111.045097 248.0 113.024399 23.0 121.029503 26.0 123.045197 229.0 127.0401 12.0 137.024399 121.0 143.035004 10.0 155.035004 267.0 161.045593 76.0 173.045593 11.0 202.078796 14.0 267.087494 12.0 285.097992 48.0 299.077209 75.0 317.087799 43.0 405.118896 131.0 423.129486 299.0 449.108795 59.0 455.119385 32.0 543.150208 13.0 561.160278 999.0 607.165771 462.0 699.191772 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334601 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 296.0688 Da; putative annotation: N/A; putative formula: C17H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:6228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334601 SCANS=13062 59.012699 284.0 61.987202 164.0 71.012802 999.0 73.028297 314.0 73.4869 79.0 74.024101 83.0 82.319702 77.0 85.028297 318.0 87.0075 162.0 89.0233 479.0 101.0233 629.0 113.023003 242.0 116.202904 93.0 116.926697 107.0 121.028603 430.0 128.033997 318.0 130.086502 181.0 131.034195 552.0 153.054993 437.0 163.087204 140.0 188.047195 512.0 189.055099 756.0 203.070908 268.0 300.19519 86.0 326.071991 107.0 341.1026 548.0 372.677185 92.0 379.721588 92.0 385.212097 101.0 406.154999 93.0 415.220703 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334602 PEPMASS=252.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 57.9288 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334602 SCANS=13063 59.013 21.0 71.0131 20.0 72.992302 25.0 75.007698 51.0 78.958 86.0 87.007896 12.0 89.023399 211.0 91.028099 23.0 92.959297 14.0 94.924004 63.0 99.008003 20.0 101.023499 21.0 129.0186 80.0 132.954102 69.0 133.013504 33.0 144.9543 33.0 159.028397 11.0 160.932098 18.0 162.947495 440.0 162.964401 80.0 163.024597 20.0 169.011505 15.0 177.040207 20.0 179.055405 45.0 180.921402 102.0 180.944305 11.0 180.957901 554.0 184.944 13.0 186.9646 42.0 190.941803 17.0 195.050507 999.0 195.072006 12.0 206.936996 27.0 206.981995 12.0 208.953094 91.0 214.985901 18.0 216.8703 12.0 217.002197 16.0 224.946899 16.0 226.963806 12.0 232.997498 23.0 234.881607 35.0 234.985901 90.0 235.013596 40.0 252.080505 13.0 252.945099 24.0 252.979202 406.0 253.003403 18.0 253.054199 11.0 253.080795 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334603 PEPMASS=661.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 512.216 Da; putative annotation: N/A; putative formula: C27H32N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334603 SCANS=13064 52.831799 168.0 59.012901 401.0 71.012703 309.0 87.008102 258.0 89.023399 512.0 100.773201 192.0 101.023201 323.0 113.0233 523.0 128.034302 999.0 131.033295 303.0 139.005295 193.0 221.517105 281.0 239.0634 202.0 428.380188 214.0 499.208008 279.0 661.258118 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334604 PEPMASS=989.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.6549 Da; putative annotation: N/A; putative formula: C55H89O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334604 SCANS=13065 69.034698 57.0 71.013901 631.0 72.993202 49.0 73.029602 152.0 75.008904 12.0 78.581596 11.0 81.034599 14.0 83.014 134.0 85.029602 169.0 87.008904 78.0 89.024597 202.0 95.014 61.0 97.029602 172.0 99.009003 34.0 101.024498 503.0 111.008797 15.0 113.024498 193.0 115.039902 28.0 119.035004 76.0 125.024597 59.0 131.035294 29.0 143.035004 98.0 159.030106 12.0 161.012405 14.0 161.045502 999.0 162.049301 14.0 179.050598 367.0 221.046097 253.0 263.040009 105.0 281.048309 91.0 323.054688 16.0 341.062286 214.0 365.059296 14.0 383.066498 552.0 384.070892 18.0 425.070587 152.0 443.079712 40.0 485.08371 77.0 503.090302 30.0 527.088074 13.0 545.093201 787.0 546.09668 40.0 587.102722 85.0 605.107422 16.0 647.120422 27.0 707.136475 284.0 708.133423 14.0 749.148499 26.0 869.174622 123.0 870.175476 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334605 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334605 SCANS=13066 55.0182 66.0 57.033798 118.0 58.5853 58.0 59.0131 253.0 64.594597 63.0 71.013298 999.0 72.992798 93.0 73.028999 327.0 83.013397 116.0 85.029198 466.0 87.008301 115.0 94.008301 73.0 99.008301 75.0 101.0243 678.0 107.207199 61.0 110.162102 63.0 113.024399 324.0 119.049797 82.0 159.029694 86.0 159.061401 88.0 161.045502 230.0 216.910202 102.0 235.082199 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334606 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 338.1002 Da; putative annotation: N/A; putative formula: C16H18O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334606 SCANS=13067 59.0131 113.0 69.033997 38.0 71.013397 247.0 72.992599 32.0 73.028999 34.0 83.013603 24.0 85.029198 208.0 87.008499 42.0 89.0243 95.0 95.013802 91.0 97.029198 34.0 99.008698 109.0 101.024498 133.0 108.021698 890.0 109.029503 474.0 113.024498 145.0 119.034897 63.0 121.029198 67.0 123.008797 73.0 123.045097 29.0 125.024597 38.0 132.0215 75.0 133.029694 60.0 134.037094 120.0 135.008896 70.0 135.045197 47.0 137.024399 53.0 143.034897 36.0 149.024994 27.0 152.011597 593.0 152.023804 36.0 153.019302 351.0 160.016693 465.0 161.024597 149.0 161.045395 131.0 166.027298 50.0 167.035507 214.0 175.040604 149.0 179.056198 31.0 205.014297 29.0 219.030594 45.0 221.068695 25.0 244.985199 25.0 279.051697 81.0 297.065399 25.0 315.070709 130.0 323.101196 103.0 333.75769 27.0 459.115906 63.0 491.1203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334607 PEPMASS=558.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 252.1481 Da; putative annotation: N/A; putative formula: C14H16N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:3501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334607 SCANS=13068 128.037094 45.0 128.044296 67.0 143.051895 142.0 160.012299 75.0 177.037598 79.0 210.094894 201.0 272.0961 162.0 272.107086 49.0 306.081696 999.0 558.119812 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334608 PEPMASS=723.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 562.2497 Da; putative annotation: N/A; putative formula: C34H35N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334608 SCANS=13069 55.017899 223.0 71.012901 922.0 72.664398 160.0 72.808601 167.0 73.028503 538.0 81.096901 207.0 83.013 614.0 85.028603 397.0 90.263496 186.0 97.028397 362.0 97.607399 164.0 99.007698 207.0 101.023399 980.0 113.023201 899.0 117.054802 675.0 125.023201 364.0 126.903397 181.0 141.018799 315.0 143.033997 213.0 159.066193 775.0 161.044907 773.0 218.636002 396.0 218.660706 999.0 232.070404 192.0 254.455002 188.0 262.129791 183.0 303.160004 272.0 337.148407 858.0 499.204987 397.0 614.618286 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334609 PEPMASS=472.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 297.8252 Da; putative annotation: N/A; putative formula: C3H6S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:9167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334609 SCANS=13070 54.329498 29.0 57.033001 47.0 57.228901 31.0 59.012402 432.0 61.986801 134.0 71.012398 191.0 75.007301 81.0 78.957397 95.0 85.027901 440.0 87.007202 70.0 89.022797 50.0 89.450798 38.0 95.012199 169.0 99.007202 94.0 103.002098 61.0 110.9394 370.0 112.936302 487.0 113.022598 999.0 114.933403 45.0 115.001701 43.0 117.017601 68.0 118.902397 59.0 128.931503 59.0 141.015503 164.0 142.902206 50.0 143.989502 98.0 152.993607 219.0 171.101105 92.0 175.022903 224.0 178.878799 83.0 220.379593 77.0 220.404602 74.0 222.869003 238.0 224.865997 175.0 225.148193 127.0 226.149597 94.0 248.135696 47.0 260.841797 65.0 376.359497 34.0 391.207489 73.0 401.420288 34.0 434.872498 59.0 436.87439 77.0 472.84729 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334610 PEPMASS=287.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 106.0041 Da; putative annotation: N/A; putative formula: C6H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_01:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334610 SCANS=13071 52.195099 106.0 59.012299 491.0 71.012398 999.0 73.028099 120.0 101.022797 274.0 120.580498 110.0 138.396896 141.0 161.042297 120.0 163.060196 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334611 PEPMASS=553.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334611 SCANS=13072 89.023499 103.0 101.023399 59.0 113.0233 67.0 116.274902 15.0 119.033897 42.0 121.101097 57.0 131.0336 14.0 141.421707 12.0 143.033493 24.0 173.180298 14.0 173.508301 24.0 173.544693 274.0 173.567093 19.0 179.053894 24.0 209.274399 13.0 223.577393 12.0 345.154114 999.0 346.156494 64.0 491.542694 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334612 PEPMASS=655.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 360.1007 Da; putative annotation: N/A; putative formula: C12H25O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_2974:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334612 SCANS=13073 83.050301 303.0 150.036896 241.0 151.038803 898.0 189.093094 470.0 223.0634 176.0 251.008408 326.0 284.118805 260.0 295.130707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334613 PEPMASS=493.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 150.0603 Da; putative annotation: N/A; putative formula: C9H11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_2995:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334613 SCANS=13074 149.049698 205.0 159.024994 256.0 191.060104 281.0 315.192413 705.0 447.231689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334614 PEPMASS=923.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 726.3625 Da; putative annotation: N/A; putative formula: C41H58O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334614 SCANS=13075 100.048798 25.0 100.436096 11.0 120.018303 21.0 127.072701 23.0 135.331604 32.0 153.083099 22.0 154.061905 11.0 156.608505 19.0 167.033905 21.0 169.086197 33.0 170.319 14.0 181.088196 14.0 182.057495 74.0 197.0811 999.0 198.084702 45.0 205.013901 17.0 206.055603 16.0 233.080597 20.0 235.000305 14.0 235.929001 19.0 239.090302 25.0 248.067093 124.0 249.071304 26.0 252.148193 13.0 261.057587 17.0 263.118103 25.0 263.163208 17.0 277.1008 12.0 288.990997 13.0 289.109802 24.0 291.12439 269.0 292.129791 30.0 293.100311 19.0 299.136292 15.0 301.152313 24.0 347.177399 11.0 374.1716 11.0 380.1698 13.0 417.227386 50.0 418.217804 14.0 443.202606 24.0 445.183289 14.0 461.215698 87.0 462.225006 11.0 705.257324 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334615 PEPMASS=256.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 79.9276 Da; putative annotation: N/A; putative formula: HO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334615 SCANS=13076 71.048897 16.0 79.9561 50.0 133.027802 23.0 133.064896 114.0 162.031204 29.0 162.067703 11.0 175.039307 41.0 175.074799 40.0 177.0186 997.0 177.054794 999.0 177.076294 12.0 177.0905 128.0 256.975098 11.0 256.984589 11.0 257.012207 120.0 257.049011 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334616 PEPMASS=485.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 291.9916 Da; putative annotation: N/A; putative formula: C5H8O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:6327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334616 SCANS=13077 53.5005 37.0 56.505001 31.0 59.0135 120.0 59.703701 32.0 68.448196 35.0 71.013702 105.0 72.992996 203.0 73.029198 47.0 73.040703 38.0 80.916702 626.0 85.029404 326.0 89.024002 83.0 95.013802 59.0 96.218201 38.0 101.024002 82.0 103.003502 154.0 113.016403 52.0 113.024399 999.0 115.002998 48.0 129.019104 56.0 131.035095 93.0 133.014297 85.0 140.447098 40.0 175.024704 191.0 193.035095 742.0 201.605896 40.0 223.156494 42.0 265.005798 72.0 316.982788 86.0 466.9021 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334617 PEPMASS=807.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (delta mass: 42.0043 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334617 SCANS=13078 59.012798 999.0 60.1138 27.0 71.012703 519.0 73.028397 70.0 83.012604 28.0 85.028297 115.0 87.0075 34.0 89.0233 677.0 95.012604 27.0 101.0233 565.0 103.038902 46.0 106.245201 35.0 113.023201 294.0 119.033798 318.0 125.3358 31.0 143.033798 76.0 161.044205 85.0 166.839005 28.0 179.054993 61.0 203.336395 28.0 205.070602 32.0 227.842407 27.0 303.495789 71.0 303.519287 49.0 380.427795 32.0 391.746704 31.0 397.702606 28.0 401.216187 58.0 414.553314 25.0 493.645508 29.0 501.303986 27.0 557.891174 29.0 583.807983 30.0 663.352417 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334618 PEPMASS=981.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 820.4073 Da; putative annotation: N/A; putative formula: C49H48N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334618 SCANS=13079 71.012703 463.0 73.028503 237.0 84.876503 128.0 85.028503 217.0 87.543602 123.0 89.0233 355.0 101.0233 999.0 113.0233 426.0 119.033897 211.0 130.198502 113.0 143.033905 205.0 161.044601 227.0 170.3806 112.0 176.667496 119.0 186.850204 138.0 188.034805 218.0 207.602493 157.0 229.924698 114.0 247.080704 122.0 272.387207 129.0 299.176514 110.0 303.492798 424.0 303.518005 262.0 307.002808 114.0 380.404785 123.0 385.148712 140.0 456.689301 116.0 477.730988 147.0 628.053528 131.0 643.33252 257.0 789.389893 189.0 935.450989 737.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334619 PEPMASS=661.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 500.2972 Da; putative annotation: N/A; putative formula: C23H36N10O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334619 SCANS=13080 59.012699 348.0 63.385399 43.0 71.012703 239.0 72.495399 41.0 73.028297 271.0 83.012703 90.0 85.028198 54.0 89.0233 165.0 95.694702 38.0 97.028397 129.0 101.0233 999.0 103.038803 75.0 113.0233 179.0 114.332397 47.0 115.039001 74.0 119.033798 155.0 129.258804 44.0 131.033997 67.0 143.033707 142.0 161.044495 426.0 163.059998 180.0 163.972107 43.0 179.020004 42.0 180.835205 44.0 191.641907 45.0 201.831207 40.0 205.070801 159.0 221.066299 46.0 230.942093 43.0 247.081802 124.0 249.526199 46.0 254.275497 44.0 279.807404 42.0 384.801514 42.0 466.856201 45.0 606.177917 56.0 661.339478 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334620 PEPMASS=624.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 255.0414 Da; putative annotation: N/A; putative formula: C7H13NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334620 SCANS=13081 73.030098 23.0 85.030998 49.0 103.041801 54.0 115.005501 186.0 131.038696 168.0 157.013794 67.0 175.026306 635.0 193.036804 93.0 229.036896 40.0 309.043213 187.0 351.055115 225.0 369.068207 230.0 527.090393 245.0 545.10022 311.0 624.117676 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334621 PEPMASS=482.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 330.1034 Da; putative annotation: N/A; putative formula: C19H15N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-2-434-3-R_IR02__282:scan:3303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334621 SCANS=13082 62.360901 22.0 122.036102 26.0 137.023102 17.0 152.070602 999.0 154.026199 18.0 482.17569 977.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334622 PEPMASS=581.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 388.2221 Da; putative annotation: N/A; putative formula: C19H28N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334622 SCANS=13083 71.0121 364.0 72.991501 224.0 73.027901 66.0 74.412102 27.0 75.007103 323.0 83.012497 52.0 85.027901 295.0 87.007103 141.0 89.022598 150.0 90.379799 26.0 99.007301 102.0 100.5327 24.0 101.022797 110.0 101.059601 26.0 103.001999 45.0 105.567398 28.0 106.1464 28.0 111.007401 55.0 113.022697 385.0 113.334602 29.0 114.565804 30.0 117.018204 39.0 129.017502 42.0 131.033707 95.0 133.012894 219.0 145.012497 44.0 154.994904 457.0 163.023499 43.0 173.007294 37.0 180.804993 30.0 191.018707 180.0 193.033295 202.0 215.016205 231.0 223.335602 30.0 235.6436 35.0 269.071198 36.0 302.024597 85.0 314.0625 122.0 329.049805 56.0 488.826599 33.0 513.27063 999.0 535.252808 267.0 567.365417 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334623 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A5:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334623 SCANS=13084 59.013302 503.0 59.016102 26.0 71.013298 666.0 73.0289 37.0 81.034302 39.0 83.013802 29.0 85.029503 60.0 89.0242 999.0 91.918297 72.0 97.029701 55.0 99.008698 45.0 101.0243 194.0 109.280602 20.0 113.024498 153.0 116.928703 618.0 117.020103 24.0 119.034897 32.0 125.024597 435.0 131.035004 186.0 143.035797 67.0 143.881805 23.0 149.0457 155.0 151.297104 21.0 153.019699 28.0 161.046494 46.0 168.042892 168.0 183.066696 122.0 195.245895 23.0 233.067001 106.0 273.355713 28.0 278.229492 22.0 293.087891 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334624 PEPMASS=135.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334624 SCANS=13085 51.0238 63.0 55.021198 41.0 57.035198 667.0 58.006699 50.0 59.0145 499.0 59.051498 68.0 65.017303 44.0 67.019096 81.0 69.034698 601.0 71.015099 74.0 73.030098 999.0 75.042297 29.0 85.030197 20.0 87.046303 223.0 93.036201 11.0 105.0354 56.0 106.042099 45.0 107.051399 74.0 108.023598 23.0 117.055603 24.0 135.028503 89.0 135.065598 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334625 PEPMASS=587.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 244.0657 Da; putative annotation: N/A; putative formula: C4H12N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334625 SCANS=13086 50.797501 102.0 57.033001 134.0 58.089901 130.0 59.012299 897.0 71.012299 608.0 72.039497 121.0 73.028 236.0 75.342903 117.0 85.027802 366.0 87.043404 126.0 89.022903 732.0 95.049103 131.0 99.043701 371.0 101.023003 222.0 113.023102 249.0 115.0392 154.0 123.043602 128.0 125.059601 259.0 126.903702 185.0 132.8685 125.0 150.031006 202.0 151.0392 299.0 151.076599 133.0 153.018204 260.0 153.053604 187.0 155.519394 128.0 161.0448 131.0 165.054703 665.0 175.097397 768.0 176.128494 123.0 179.071503 136.0 181.0495 257.0 189.112793 195.0 195.066101 395.0 197.045197 241.0 215.092102 132.0 233.084 167.0 233.515701 170.0 289.071991 188.0 343.119507 206.0 349.812195 141.0 387.394287 143.0 419.170502 285.0 434.566986 147.0 551.21582 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334626 PEPMASS=540.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 342.116 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334626 SCANS=13087 71.012299 35.0 74.023102 35.0 77.054901 21.0 78.957603 83.0 81.033096 66.0 82.028297 329.0 82.952599 272.0 83.0242 21.0 84.044403 34.0 84.9496 73.0 85.028 93.0 88.038902 98.0 89.022903 30.0 92.049103 74.0 94.028397 143.0 98.0233 39.0 101.022797 34.0 107.0364 22.0 108.043999 885.0 108.051498 42.0 110.023399 46.0 110.059601 46.0 110.983704 53.0 112.039001 238.0 114.054703 66.0 123.031403 23.0 124.0392 116.0 126.054901 58.0 127.049698 36.0 128.034302 67.0 130.085693 46.0 136.039001 999.0 139.0755 32.0 146.0811 35.0 167.037003 27.0 167.966599 24.0 171.101196 43.0 195.102005 39.0 198.039795 266.0 201.112793 67.0 214.0858 26.0 230.114105 120.0 253.144897 33.0 253.865204 23.0 258.077393 34.0 275.107086 40.0 305.175201 75.0 323.187103 65.0 341.141205 30.0 341.196686 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334627 PEPMASS=785.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 592.2647 Da; putative annotation: N/A; putative formula: C38H40O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334627 SCANS=13088 55.915199 65.0 56.865002 57.0 57.032902 77.0 57.9366 58.0 58.567402 61.0 59.012402 333.0 62.9286 61.0 71.012299 387.0 71.021202 62.0 72.991501 215.0 74.489098 63.0 75.007202 71.0 79.462997 65.0 80.6567 64.0 85.027901 569.0 89.023003 98.0 91.793503 178.0 95.012299 194.0 95.841904 79.0 99.007599 114.0 103.002098 133.0 103.559898 68.0 113.022903 999.0 115.002296 89.0 115.181099 67.0 131.034195 119.0 133.013306 112.0 146.9608 70.0 159.116806 117.0 174.483093 100.0 175.024094 281.0 193.035004 214.0 205.122498 94.0 267.442902 76.0 287.755096 82.0 307.971497 86.0 388.68219 77.0 527.895386 82.0 529.252808 68.0 609.266724 193.0 659.305176 88.0 735.77533 76.0 766.530518 173.0 785.302673 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334628 PEPMASS=452.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 285.8874 Da; putative annotation: N/A; putative formula: CH-2N6O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334628 SCANS=13089 81.033203 23.0 83.012199 42.0 109.028099 40.0 112.984398 34.0 123.0439 216.0 124.047203 31.0 125.023102 314.0 126.026604 33.0 135.0439 16.0 149.0233 10.0 151.003601 11.0 167.033905 999.0 168.037292 163.0 169.038605 23.0 179.033707 24.0 191.034302 17.0 245.082108 27.0 248.962204 11.0 271.062012 42.0 272.064392 19.0 289.037109 12.0 289.071808 745.0 290.075287 277.0 291.077209 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334629 PEPMASS=929.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 762.193 Da; putative annotation: N/A; putative formula: C39H34N6O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334629 SCANS=13090 73.9478 17.0 77.967796 20.0 81.033203 71.0 83.012398 53.0 92.176697 25.0 93.033302 66.0 111.131897 18.0 112.192902 22.0 112.984596 32.0 119.048897 61.0 123.0438 221.0 125.023003 221.0 129.974197 32.0 131.1987 20.0 146.964798 26.0 147.366898 22.0 149.023193 34.0 151.002502 30.0 165.016693 30.0 167.033905 931.0 167.048599 31.0 168.038101 49.0 179.033905 113.0 189.016495 51.0 191.034698 26.0 273.053894 28.0 273.077087 999.0 273.1073 34.0 274.080811 132.0 295.059509 203.0 296.062286 62.0 331.034485 116.0 435.129089 141.0 436.133514 29.0 436.437103 21.0 457.109314 47.0 477.626099 25.0 493.088013 359.0 494.091492 63.0 518.806702 22.0 645.202515 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334630 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 182.0791 Da; putative annotation: N/A; putative formula: C10H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334630 SCANS=13091 59.012402 49.0 61.987 111.0 71.012398 25.0 73.028099 13.0 85.028099 111.0 87.007301 39.0 89.022903 16.0 93.033401 27.0 101.023102 25.0 103.038803 11.0 127.038696 18.0 135.028702 17.0 163.059998 18.0 191.055298 999.0 192.058899 73.0 327.130096 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334631 PEPMASS=320.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 141.0427 Da; putative annotation: N/A; putative formula: C6H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334631 SCANS=13092 59.0126 340.0 65.75 24.0 66.774803 26.0 69.5271 87.0 69.531197 54.0 71.012604 194.0 75.389198 24.0 78.957802 36.0 85.027901 34.0 96.779198 52.0 101.023102 71.0 106.104599 28.0 113.023003 32.0 125.009804 26.0 133.854996 27.0 140.033798 320.0 154.344803 25.0 185.960403 27.0 186.5681 27.0 205.016098 37.0 292.451996 29.0 320.098511 999.0 320.127289 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334632 PEPMASS=562.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 387.1504 Da; putative annotation: N/A; putative formula: C21H25NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:5703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334632 SCANS=13093 52.472698 56.0 52.9944 60.0 59.013599 374.0 68.571503 57.0 71.013802 154.0 71.426399 57.0 75.008904 99.0 85.029297 518.0 87.008904 94.0 89.0243 73.0 95.013702 216.0 99.008598 191.0 113.016502 70.0 113.024399 999.0 117.018997 80.0 120.715599 67.0 129.019699 61.0 160.865295 55.0 175.025299 206.0 214.001694 56.0 264.734009 55.0 264.847595 78.0 279.035187 68.0 386.140503 883.0 515.472229 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334633 PEPMASS=593.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 297.9955 Da; putative annotation: N/A; putative formula: C11H6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:11153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334633 SCANS=13094 55.564098 46.0 57.842602 51.0 70.4655 55.0 72.921097 56.0 73.439301 55.0 74.014999 53.0 75.008102 92.0 83.049698 980.0 84.053101 143.0 86.9991 55.0 96.214897 56.0 98.244102 69.0 100.915497 51.0 111.7164 57.0 112.985603 55.0 125.0242 79.0 133.022095 53.0 135.045197 256.0 142.005096 54.0 151.003601 134.0 159.166702 58.0 161.024307 518.0 162.027603 84.0 169.014008 74.0 174.956299 61.0 178.998398 88.0 179.034897 535.0 189.091904 999.0 190.095306 594.0 212.899597 59.0 227.934494 61.0 240.841095 63.0 255.029907 69.0 271.025208 148.0 284.032715 249.0 285.04071 354.0 285.194885 58.0 288.010193 65.0 295.132904 344.0 296.137512 398.0 297.141815 91.0 299.056885 156.0 300.027588 670.0 301.0 72.0 301.033905 223.0 307.081085 83.0 312.132812 127.0 313.13501 57.0 337.606293 57.0 539.141724 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334634 PEPMASS=743.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nicotinic acid adenine dinucleotide (delta mass: 79.9689 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_G9_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334634 SCANS=13095 53.710602 48.0 53.734901 46.0 58.1535 47.0 60.486198 40.0 74.767097 50.0 78.957802 999.0 79.7397 57.0 89.744598 47.0 96.9683 136.0 100.940697 57.0 109.400398 53.0 110.567703 45.0 112.984596 80.0 123.1175 61.0 134.046295 159.0 138.747696 65.0 158.924606 822.0 173.332199 52.0 174.979706 340.0 176.935303 114.0 178.797394 53.0 183.713699 56.0 190.297394 49.0 212.639801 59.0 254.947006 124.0 272.957886 539.0 282.723389 65.0 328.046997 83.0 348.275787 67.0 374.554901 58.0 408.012604 221.0 432.685486 58.0 454.680603 49.0 540.731628 62.0 547.185913 55.0 557.854492 65.0 620.015808 70.0 649.692688 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334635 PEPMASS=495.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 316.1312 Da; putative annotation: N/A; putative formula: C18H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334635 SCANS=13096 54.131802 42.0 54.759602 44.0 59.013901 920.0 71.010696 67.0 71.013901 575.0 71.421303 55.0 73.029404 90.0 77.3321 45.0 78.959198 70.0 85.029602 225.0 89.024498 414.0 91.458504 127.0 91.463799 111.0 94.3004 53.0 101.024597 247.0 107.0504 64.0 113.0242 120.0 119.035301 126.0 121.050499 272.0 124.016602 65.0 135.045502 467.0 151.039703 76.0 151.685104 58.0 161.045898 225.0 179.056305 113.0 180.078995 145.0 183.102798 475.0 195.067307 70.0 205.047897 60.0 208.074997 102.0 221.081894 71.0 273.859711 64.0 283.103912 923.0 284.067505 130.0 285.078613 79.0 299.094086 151.0 311.091614 98.0 314.078705 321.0 327.089996 110.0 329.1008 85.0 330.110809 77.0 342.109985 132.0 344.126312 471.0 345.134308 999.0 357.135193 386.0 419.171997 211.0 449.17981 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334636 PEPMASS=263.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334636 SCANS=13097 52.964699 22.0 55.018299 27.0 59.0131 77.0 62.4417 29.0 68.998001 27.0 71.013397 999.0 71.049698 61.0 73.026199 22.0 73.029198 260.0 79.995102 24.0 82.639099 28.0 83.013496 89.0 83.050102 66.0 85.029297 348.0 87.008499 52.0 89.0242 112.0 95.013702 106.0 99.008698 199.0 100.967697 37.0 101.024498 765.0 101.060799 594.0 113.024597 556.0 125.534897 25.0 129.020706 26.0 143.035202 74.0 156.542404 29.0 159.029404 106.0 161.045593 531.0 192.6259 33.0 262.997803 30.0 263.020508 142.0 263.111298 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334637 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:6212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334637 SCANS=13098 51.547001 77.0 52.7216 89.0 53.932201 80.0 59.013199 409.0 59.828701 78.0 70.561699 86.0 71.013298 245.0 72.124603 91.0 84.5242 94.0 88.202499 103.0 89.024002 303.0 101.024399 234.0 111.045097 111.0 113.024498 114.0 117.055603 961.0 119.034897 109.0 163.039902 216.0 165.055405 145.0 168.030197 102.0 188.272095 95.0 191.035004 296.0 193.050797 120.0 197.526093 95.0 206.993301 338.0 207.030106 259.0 235.024902 97.0 249.434402 95.0 250.059906 89.0 252.223999 106.0 267.25061 108.0 279.108307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334638 PEPMASS=647.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 454.3044 Da; putative annotation: N/A; putative formula: C24H42N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334638 SCANS=13099 74.967003 11.0 85.037201 11.0 101.0308 20.0 103.004303 58.0 113.023598 118.0 131.0336 37.0 133.0112 46.0 145.011505 14.0 157.012604 28.0 175.023499 52.0 193.0345 999.0 307.454193 17.0 314.914886 14.0 328.333496 16.0 397.987 10.0 471.303802 15.0 586.049805 21.0 589.858887 12.0 647.344482 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334639 PEPMASS=322.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 162.0521 Da; putative annotation: N/A; putative formula: C3H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334639 SCANS=13100 131.037506 311.0 132.0448 378.0 135.078201 135.0 159.034805 414.0 159.307999 129.0 160.039795 999.0 161.043701 331.0 174.390305 145.0 201.994995 124.0 255.2323 98.0 322.092804 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334640 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-carboxyaldehyde (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S2_W1:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334640 SCANS=13101 74.991096 39.0 112.043602 48.0 115.041 48.0 128.048203 51.0 130.084396 26.0 131.039902 77.0 144.044998 999.0 146.064697 136.0 172.041199 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334641 PEPMASS=263.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:1951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334641 SCANS=13102 57.033501 35.0 59.012798 44.0 79.956398 40.0 80.964203 42.0 83.049202 22.0 93.033699 25.0 95.049004 20.0 96.959099 79.0 107.0494 21.0 109.064903 28.0 121.064903 24.0 123.080803 31.0 133.064804 35.0 135.044403 27.0 135.080704 34.0 147.044403 27.0 147.080704 41.0 149.060196 59.0 149.096405 35.0 159.044495 27.0 161.060104 42.0 161.096405 25.0 163.112198 23.0 173.059998 52.0 173.096603 19.0 175.021805 27.0 175.039505 107.0 175.075897 156.0 175.112305 79.0 176.011093 57.0 177.054901 107.0 177.091599 36.0 177.127899 40.0 189.091202 26.0 191.071106 86.0 191.107407 47.0 191.143402 34.0 201.055603 174.0 201.090897 52.0 201.127594 82.0 203.108093 25.0 219.066101 999.0 219.102997 174.0 219.139008 181.0 245.046005 30.0 245.118698 35.0 263.056396 487.0 263.094208 262.0 263.129211 347.0 263.164398 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334642 PEPMASS=413.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ144_neg_1:scan:6089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334642 SCANS=13103 77.614098 24.0 96.959099 50.0 108.550598 24.0 126.903702 51.0 155.694702 29.0 192.988495 84.0 225.102997 43.0 225.124603 35.0 242.985992 55.0 252.736496 32.0 306.979797 42.0 311.020905 36.0 311.056793 471.0 352.984314 56.0 369.134613 999.0 372.976715 52.0 380.088501 47.0 392.977692 120.0 395.115601 121.0 412.985504 102.0 413.123291 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334643 PEPMASS=841.519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 338.357 Da; putative annotation: N/A; putative formula: C23H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:8125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334643 SCANS=13104 56.0009 217.0 59.014099 692.0 67.137398 150.0 71.014198 464.0 80.965599 867.0 89.025101 737.0 90.574501 152.0 93.613701 201.0 94.981598 259.0 96.094803 166.0 101.025101 558.0 113.0243 236.0 119.035698 288.0 164.987 330.0 165.990906 181.0 192.283096 154.0 225.009003 881.0 257.867004 196.0 337.350494 332.0 438.39621 999.0 680.618774 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334644 PEPMASS=539.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 210.0912 Da; putative annotation: N/A; putative formula: C12H10N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334644 SCANS=13105 50.584301 52.0 71.061699 45.0 82.234497 50.0 85.071198 53.0 103.098198 51.0 106.761803 41.0 108.020302 76.0 109.028503 62.0 123.008102 80.0 123.044403 158.0 124.015404 72.0 127.797401 45.0 134.037094 57.0 135.043304 61.0 136.0159 85.0 137.023697 55.0 149.059097 70.0 151.039307 203.0 165.054703 95.0 166.026398 48.0 167.033997 67.0 175.075195 69.0 177.054596 110.0 178.0625 54.0 181.086304 70.0 225.485703 48.0 225.5065 54.0 299.092102 120.0 311.093414 130.0 314.116302 298.0 317.263702 50.0 326.115204 158.0 329.140015 999.0 341.140594 287.0 353.219299 48.0 465.150085 62.0 495.15921 50.0 503.163605 52.0 521.154419 59.0 539.177612 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334645 PEPMASS=663.919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 484.8628 Da; putative annotation: N/A; putative formula: C9H2N3O15P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:7380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334645 SCANS=13106 53.078999 95.0 56.5602 103.0 59.0126 607.0 65.916702 102.0 71.012604 391.0 73.028198 201.0 73.820198 108.0 74.879799 102.0 78.957703 257.0 83.012398 153.0 83.474503 99.0 85.028099 131.0 86.023399 151.0 87.230797 110.0 89.023102 484.0 93.9991 99.0 99.055 769.0 101.023201 585.0 101.915901 103.0 113.023102 344.0 119.033699 175.0 141.065903 164.0 141.751007 106.0 152.995193 162.0 154.049698 249.0 161.044205 234.0 179.054901 189.0 202.393799 115.0 219.996994 95.0 222.123199 106.0 228.109802 100.0 236.793701 121.0 239.893097 117.0 241.216003 413.0 242.219406 119.0 269.247406 999.0 270.250702 150.0 282.854614 143.0 349.283691 616.0 350.235199 281.0 376.641602 122.0 377.314392 169.0 394.3685 145.0 447.928802 122.0 602.434021 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334646 PEPMASS=844.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.5958 Da; putative annotation: N/A; putative formula: C41H79NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H2_neg1_BR1:scan:11141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334646 SCANS=13107 59.012299 136.0 69.595001 370.0 69.599197 44.0 70.8097 25.0 71.012299 156.0 88.2089 24.0 88.596703 24.0 88.740799 52.0 89.022903 381.0 90.147797 25.0 96.763603 24.0 97.2649 29.0 101.022903 197.0 106.834999 28.0 113.023102 131.0 119.033699 294.0 125.102402 24.0 131.033203 31.0 142.610901 27.0 143.033798 78.0 149.044098 30.0 160.119003 28.0 161.044403 66.0 179.054993 239.0 179.5289 30.0 182.943298 26.0 189.879105 30.0 222.248398 31.0 339.328003 39.0 392.123901 27.0 394.368896 142.0 636.594116 285.0 786.46698 33.0 798.519714 24.0 798.645874 999.0 834.325928 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334647 PEPMASS=295.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 125.9621 Da; putative annotation: N/A; putative formula: CH2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:2317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334647 SCANS=13108 66.034103 29.0 79.956703 54.0 96.959801 29.0 115.055298 62.0 141.070801 90.0 143.050201 175.0 144.053894 13.0 156.058105 79.0 158.037201 73.0 169.065796 999.0 170.069305 143.0 171.081406 237.0 172.084793 32.0 215.071304 545.0 216.074799 80.0 251.038696 12.0 253.119598 13.0 295.027588 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334648 PEPMASS=309.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olivetolcarboxylic acid (delta mass: 86.0725 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334648 SCANS=13109 107.046204 24.0 115.081703 34.0 122.040298 100.0 123.014503 23.0 136.088898 56.0 151.076096 111.0 152.117401 35.0 161.014297 21.0 161.096695 363.0 162.105606 169.0 163.1082 60.0 167.107101 39.0 175.153198 22.0 179.1082 999.0 180.081207 233.0 181.115997 28.0 183.139404 146.0 189.092102 24.0 190.099396 92.0 191.105301 28.0 193.089401 112.0 195.105103 116.0 205.033401 22.0 205.0849 107.0 207.097198 59.0 207.168396 47.0 208.112503 180.0 209.144501 165.0 211.137207 26.0 219.175507 298.0 220.174103 42.0 221.125397 53.0 221.182404 47.0 223.095795 509.0 223.168198 164.0 224.1091 83.0 233.090195 27.0 233.151993 66.0 236.135193 120.0 237.157501 97.0 245.154297 24.0 247.174393 140.0 248.177902 26.0 251.164093 369.0 252.110397 42.0 252.161697 47.0 265.174805 28.0 281.183899 36.0 291.191193 93.0 309.202698 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334649 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 162.0315 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run804:scan:3720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334649 SCANS=13110 53.316101 11.0 59.013199 100.0 65.279404 16.0 71.013397 88.0 71.137497 15.0 73.029099 31.0 73.451599 13.0 77.6838 15.0 78.982803 15.0 83.853699 13.0 85.029099 48.0 88.7649 15.0 99.126297 14.0 101.0243 55.0 108.998596 16.0 113.024498 27.0 119.050102 192.0 126.9244 15.0 129.094406 14.0 143.998795 17.0 147.045105 219.0 156.990601 104.0 164.5569 16.0 191.035294 212.0 191.056 999.0 199.125702 15.0 220.8741 14.0 223.110306 15.0 353.087799 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334650 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 64.0374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B5_525:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334650 SCANS=13111 53.347801 45.0 54.372398 51.0 81.034103 329.0 83.049698 999.0 100.584198 67.0 119.053101 64.0 145.050095 70.0 158.926193 93.0 169.419098 75.0 231.123993 239.0 353.545898 66.0 359.171692 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334651 PEPMASS=457.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 262.1255 Da; putative annotation: N/A; putative formula: C13H18N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B10_Apple_Apple1:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334651 SCANS=13112 57.034 72.0 59.013302 127.0 69.033897 35.0 71.009499 11.0 71.0131 232.0 71.049797 16.0 72.992302 50.0 75.003899 17.0 75.0084 575.0 85.028801 141.0 87.008301 122.0 87.044296 13.0 89.024002 13.0 97.029297 42.0 97.065498 13.0 99.008202 141.0 108.990402 11.0 111.008202 22.0 112.985703 12.0 113.024399 13.0 115.039703 47.0 115.075996 40.0 125.097 38.0 129.019806 353.0 141.020096 39.0 143.107895 23.0 157.013702 46.0 157.086502 12.0 159.029694 57.0 168.991501 11.0 171.103195 39.0 177.040497 300.0 187.097702 14.0 240.991501 15.0 279.232086 570.0 290.988098 11.0 293.251801 16.0 299.258514 18.0 301.217102 728.0 313.2388 44.0 356.996887 38.0 359.175812 46.0 376.986694 21.0 393.233307 15.0 399.217194 769.0 416.995605 15.0 421.260406 13.0 427.713898 12.0 457.178009 999.0 457.276794 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334652 PEPMASS=270.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 98.0376 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:31_b1t3_wt:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334652 SCANS=13113 116.049599 19.0 157.052597 66.0 170.060501 22.0 171.068497 103.0 172.076202 999.0 186.055801 88.0 199.063507 26.0 200.071793 14.0 226.123398 34.0 242.1185 51.0 270.114014 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334653 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Methoxyphenyl)-1H-indole-3-carbaldehyde (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-1:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334653 SCANS=13114 120.043999 27.0 235.063202 85.0 250.087006 999.0 278.069702 41.0 293.093109 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334654 PEPMASS=551.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kelampayoside A (delta mass: 74.0359 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-2-E039_IR002_311:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334654 SCANS=13115 57.032902 10.0 58.004398 61.0 59.0121 999.0 69.032898 52.0 71.0121 560.0 72.991402 38.0 73.027802 282.0 79.017097 19.0 81.032898 21.0 83.012299 52.0 85.027702 201.0 87.007103 18.0 89.022598 163.0 95.011703 12.0 97.027802 74.0 99.007004 14.0 101.022697 278.0 103.002296 62.0 103.038498 95.0 109.028 12.0 113.022903 47.0 115.0382 14.0 119.032898 18.0 125.022903 358.0 127.038803 32.0 145.049393 12.0 153.017807 99.0 163.059601 79.0 168.041504 217.0 183.065399 36.0 247.082001 33.0 307.102814 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334655 PEPMASS=684.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 491.1146 Da; putative annotation: N/A; putative formula: C17H25N5O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334655 SCANS=13116 61.986801 24.0 91.796402 13.0 91.802696 15.0 109.027901 18.0 116.927002 30.0 133.028305 31.0 134.035904 16.0 135.0439 133.0 137.0233 36.0 149.023499 10.0 159.043304 11.0 161.0233 103.0 178.026199 15.0 179.033905 119.0 189.054901 22.0 193.049698 999.0 194.053101 45.0 203.033798 16.0 311.055206 14.0 373.091614 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334656 PEPMASS=397.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol] (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334656 SCANS=13117 53.4772 17.0 55.817101 14.0 56.8335 15.0 63.101299 18.0 63.961899 27.0 72.824699 19.0 72.934303 22.0 79.957199 42.0 87.231499 19.0 90.933296 147.0 93.0345 23.0 95.013901 44.0 107.052299 19.0 114.951599 40.0 115.184303 19.0 119.050102 24.0 121.029404 80.0 132.057999 118.0 133.065994 95.0 134.036697 22.0 135.045105 552.0 142.946594 26.0 147.045105 27.0 148.052902 999.0 149.024307 30.0 163.0401 53.0 175.113007 26.0 181.259705 18.0 195.081406 21.0 197.027405 31.0 210.383606 23.0 235.076797 87.0 249.0923 27.0 250.100006 36.0 273.02179 22.0 299.022308 18.0 299.038696 118.0 313.05481 33.0 329.085297 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334657 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 220.1111 Da; putative annotation: N/A; putative formula: C14H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334657 SCANS=13118 59.014099 815.0 71.014099 725.0 73.0299 247.0 83.014 84.0 85.029701 220.0 89.024696 557.0 95.014099 44.0 99.009598 65.0 101.024803 782.0 113.024696 461.0 119.016403 39.0 119.034698 208.0 126.986298 76.0 127.005501 76.0 141.005707 57.0 143.035904 70.0 159.030899 63.0 161.046707 329.0 168.999802 66.0 179.0578 46.0 195.103302 999.0 229.021805 104.0 331.176392 332.0 344.771393 40.0 353.148804 148.0 356.409698 42.0 371.146698 42.0 399.153992 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334658 PEPMASS=303.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:1778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334658 SCANS=13119 110.023399 135.0 111.0187 238.0 140.034103 23.0 152.034302 48.0 153.029404 36.0 200.055893 209.0 243.062195 999.0 244.065796 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334659 PEPMASS=674.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 496.1796 Da; putative annotation: N/A; putative formula: C23H33N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX01N:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334659 SCANS=13120 116.048897 282.0 132.043793 28.0 134.059402 75.0 136.038498 24.0 148.038803 12.0 176.034607 39.0 178.049606 999.0 179.053101 29.0 298.092712 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334660 PEPMASS=723.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gingerglycolipid B (delta mass: 45.6718 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089688:DOM_Interlab_LCMS_Lab13_A_Neg_MS2_rep2_raw:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334660 SCANS=13121 83.724998 21.0 87.009499 23.0 89.025002 122.0 89.747002 24.0 101.024803 116.0 112.985901 172.0 113.0252 64.0 119.035202 32.0 125.024803 55.0 143.035599 23.0 146.757095 19.0 150.400497 21.0 161.046295 34.0 165.906494 19.0 173.367798 119.0 173.377594 208.0 179.056595 39.0 185.124695 20.0 216.636703 18.0 221.069504 23.0 226.587402 20.0 235.084396 94.0 253.094894 41.0 265.395508 20.0 265.765015 19.0 279.235107 803.0 287.081085 32.0 305.090302 23.0 393.31839 26.0 397.089813 33.0 397.136505 999.0 414.683105 20.0 415.150513 357.0 677.384888 226.0 687.396606 26.0 723.364807 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334661 PEPMASS=609.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 430.1847 Da; putative annotation: N/A; putative formula: C21H34O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334661 SCANS=13122 59.012299 999.0 64.184303 113.0 71.012199 613.0 72.439697 135.0 85.518997 124.0 89.023003 931.0 94.630798 149.0 99.993202 132.0 101.023003 549.0 103.038498 148.0 112.9841 405.0 113.022797 225.0 118.628799 121.0 119.033302 218.0 141.053696 156.0 143.0336 167.0 151.111099 174.0 161.044601 258.0 163.059402 169.0 166.0625 371.0 169.888 141.0 177.126999 223.0 181.085907 842.0 195.099197 147.0 207.608002 143.0 239.128403 202.0 269.017792 545.0 449.921112 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334662 PEPMASS=551.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 372.2145 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:10823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334662 SCANS=13123 53.810699 38.0 54.9883 37.0 55.980099 36.0 56.511002 38.0 58.649601 45.0 59.011902 41.0 59.013199 306.0 59.1819 37.0 59.9566 34.0 71.013298 439.0 73.0289 223.0 75.157402 38.0 77.906197 46.0 78.263397 39.0 79.925499 40.0 85.029099 310.0 89.024101 460.0 91.914497 59.0 99.008301 86.0 101.0242 737.0 102.027496 76.0 112.985603 44.0 113.0243 299.0 119.034897 219.0 125.024399 122.0 131.034897 248.0 137.0242 72.0 138.573502 45.0 143.034897 69.0 161.023697 55.0 161.045395 268.0 163.138596 47.0 169.014206 75.0 173.081894 48.0 175.285507 46.0 179.056198 85.0 180.018005 47.0 218.218704 51.0 222.652603 42.0 227.511993 45.0 300.997894 62.0 373.2229 999.0 374.226593 273.0 374.247314 50.0 440.546204 57.0 505.264496 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334663 PEPMASS=282.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 172.0485 Da; putative annotation: .alpha.-Asp-Gly; putative formula: C6H8N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:8730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334663 SCANS=13124 67.029701 162.0 67.0299 179.0 73.040001 325.0 73.040298 538.0 73.040604 639.0 73.040901 462.0 73.041199 255.0 80.037903 180.0 80.0383 160.0 81.0448 234.0 81.045197 549.0 81.045502 892.0 81.045898 999.0 81.046204 689.0 81.0466 362.0 82.017403 147.0 84.044899 280.0 84.045197 450.0 84.045601 482.0 84.045998 323.0 84.046303 165.0 93.044899 268.0 93.045303 487.0 93.0457 676.0 93.046204 571.0 93.0466 342.0 108.055801 184.0 108.056297 291.0 108.0569 308.0 108.057404 205.0 110.070702 182.0 110.071297 488.0 110.0718 819.0 110.072304 999.0 110.072899 735.0 110.073402 412.0 127.049599 300.0 127.050301 627.0 127.050903 976.0 127.051598 992.0 127.052299 642.0 127.053001 311.0 145.060501 164.0 145.061295 267.0 145.062195 290.0 145.063004 193.0 154.061707 148.0 154.062607 168.0 282.120392 198.0 282.122711 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334664 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 102.0321 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_11_T10_NEG:scan:4927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334664 SCANS=13125 59.0126 180.0 59.0131 288.0 59.0135 312.0 59.013901 210.0 71.011902 183.0 71.012398 490.0 71.013 821.0 71.013603 999.0 71.014099 732.0 71.014702 409.0 71.015297 123.0 72.992699 168.0 72.993301 136.0 85.027802 163.0 85.028603 297.0 85.029297 411.0 85.030098 343.0 85.0308 204.0 89.022499 155.0 89.0233 312.0 89.024101 474.0 89.024902 451.0 89.025703 283.0 89.026497 128.0 95.013901 130.0 101.021896 135.0 101.022797 287.0 101.023804 449.0 101.024803 447.0 101.025703 285.0 101.026703 133.0 113.021896 236.0 113.023003 439.0 113.0242 623.0 113.025299 541.0 113.026497 328.0 113.027603 131.0 119.033302 165.0 119.034599 240.0 119.035797 213.0 119.037003 131.0 161.044098 167.0 161.046097 191.0 161.048004 132.0 179.054199 141.0 179.056503 183.0 179.058807 138.0 221.064301 196.0 221.067398 228.0 221.070496 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334665 PEPMASS=275.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 123.9888 Da; putative annotation: N/A; putative formula: C6H5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Pooled_Urine_14_NEG:scan:4041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334665 SCANS=13126 59.013 396.0 59.0135 499.0 59.013901 374.0 71.0131 350.0 71.013702 453.0 71.014297 346.0 79.956703 259.0 79.957397 320.0 89.023399 367.0 89.0242 562.0 89.025002 545.0 89.025803 341.0 93.033302 422.0 93.034103 674.0 93.035004 717.0 93.035797 478.0 94.036201 418.0 94.037102 740.0 94.037903 999.0 94.038803 810.0 94.039703 475.0 101.022903 274.0 101.023804 437.0 101.024803 469.0 101.025803 315.0 149.043198 314.0 149.044907 497.0 149.0466 495.0 149.048294 314.0 151.058304 309.0 151.060104 350.0 151.061798 243.0 162.016205 248.0 162.018097 423.0 162.020096 532.0 162.022003 401.0 171.102203 332.0 171.104401 316.0 195.044601 416.0 195.047195 738.0 195.049805 946.0 195.052399 713.0 195.054993 403.0 195.062698 318.0 195.065308 505.0 195.067902 545.0 195.070496 370.0 275.019501 356.0 275.023895 408.0 275.028198 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334666 PEPMASS=799.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 618.3417 Da; putative annotation: N/A; putative formula: C35H46N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334666 SCANS=13127 59.012501 298.0 63.806301 34.0 71.012604 376.0 73.028099 94.0 85.028 114.0 85.080803 31.0 87.007301 142.0 87.0438 59.0 89.023102 332.0 99.007896 50.0 101.023201 530.0 103.038696 157.0 113.023201 122.0 115.038696 60.0 119.033997 170.0 131.033707 114.0 143.033707 292.0 145.049698 56.0 159.028305 35.0 163.060196 618.0 170.954803 33.0 176.224106 44.0 205.071106 572.0 246.558594 33.0 247.082306 80.0 402.039886 33.0 753.114075 36.0 753.406372 999.0 799.417297 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334667 PEPMASS=883.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 722.4192 Da; putative annotation: N/A; putative formula: C39H58N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334667 SCANS=13128 71.012497 262.0 72.991798 28.0 73.028198 45.0 83.012497 41.0 85.028198 61.0 87.0075 24.0 89.023102 299.0 95.012497 19.0 97.028297 11.0 99.0075 20.0 101.023102 323.0 103.038696 51.0 113.023201 192.0 115.038902 13.0 119.033798 137.0 125.023201 27.0 131.033905 32.0 143.033905 183.0 145.049805 11.0 161.044601 76.0 163.060196 63.0 179.055405 32.0 205.071106 77.0 289.092896 11.0 509.326996 13.0 575.358704 51.0 721.417175 377.0 737.416199 16.0 883.470215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334668 PEPMASS=601.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 452.1906 Da; putative annotation: N/A; putative formula: C30H29O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_2RF14647_NEG:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334668 SCANS=13129 59.012402 103.0 62.188 35.0 67.6418 274.0 71.012604 180.0 89.023003 377.0 101.0233 213.0 103.514099 39.0 103.546097 35.0 108.448303 38.0 112.983002 40.0 113.023399 52.0 119.033699 92.0 131.033997 150.0 149.044403 324.0 161.044693 83.0 179.054993 120.0 191.055496 141.0 221.065903 125.0 373.259399 40.0 393.175201 181.0 490.972198 37.0 555.229919 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334669 PEPMASS=1283.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 642.1863 Da; putative annotation: N/A; putative formula: C20H30N14O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_BE3_01_3269:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334669 SCANS=13130 234.069305 17.0 247.076508 12.0 262.063904 32.0 290.058899 999.0 291.065887 710.0 292.069092 51.0 315.067688 69.0 345.076691 27.0 419.11319 22.0 597.196411 916.0 598.200378 181.0 599.203674 20.0 641.18811 338.0 642.190125 63.0 659.200195 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334670 PEPMASS=431.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P52:scan:28809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334670 SCANS=13131 101.026703 999.0 113.022202 555.0 113.025597 529.0 119.034599 633.0 161.047897 699.0 179.058807 823.0 179.776093 72.0 181.251297 65.0 290.864685 65.0 299.021393 686.0 340.792114 65.0 341.094299 522.0 341.105988 215.0 341.105988 340.0 341.108887 444.0 341.114807 614.0 341.117706 718.0 341.129486 555.0 341.925293 346.0 342.110413 366.0 363.096191 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334671 PEPMASS=337.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 176.0608 Da; putative annotation: N/A; putative formula: C7H13O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334671 SCANS=13132 57.0336 136.0 59.012798 586.0 71.012802 570.0 72.991997 213.0 73.028503 445.0 75.007698 156.0 78.958099 195.0 80.964104 306.0 83.012802 223.0 85.028503 524.0 87.007698 431.0 89.023399 245.0 96.959198 192.0 97.028503 154.0 99.007896 166.0 101.023399 999.0 103.919197 161.0 108.044403 132.0 109.028603 174.0 110.023598 121.0 112.039398 156.0 113.023399 432.0 124.039497 143.0 125.023499 105.0 127.0392 121.0 138.055206 185.0 139.039398 106.0 143.034195 121.0 146.938095 174.0 154.050201 140.0 161.044693 494.0 162.091599 149.0 165.055405 123.0 177.076294 290.0 206.081604 125.0 206.118698 126.0 211.219498 145.0 232.097595 107.0 248.092499 122.0 249.124405 119.0 250.108002 120.0 253.093002 258.0 261.891205 308.0 275.10379 134.0 292.082306 119.0 293.114502 231.0 336.072815 142.0 336.122894 162.0 337.058411 223.0 337.111115 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334672 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 220.1102 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334672 SCANS=13133 57.033501 283.0 59.012798 550.0 69.033501 280.0 71.013 283.0 72.991997 743.0 73.028503 614.0 75.0075 311.0 79.9562 182.0 81.0336 197.0 83.049202 226.0 85.028503 331.0 87.0075 554.0 87.043999 184.0 97.028297 287.0 99.044098 312.0 101.023201 331.0 109.028397 214.0 111.044601 238.0 113.023102 355.0 115.039497 190.0 121.064301 236.0 123.043999 349.0 135.080795 190.0 137.059692 277.0 139.039001 285.0 141.054398 193.0 149.059692 281.0 151.075699 206.0 163.0755 277.0 165.054993 302.0 173.096695 193.0 177.090698 207.0 179.070694 226.0 187.075806 207.0 189.091904 280.0 201.091797 215.0 205.086502 283.0 217.123001 186.0 219.102493 222.0 219.5354 582.0 219.562607 314.0 221.080704 259.0 231.102203 292.0 233.118896 258.0 247.097305 215.0 275.128387 241.0 337.129608 210.0 369.154785 235.0 381.117188 215.0 413.144196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334673 PEPMASS=309.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 147.978 Da; putative annotation: N/A; putative formula: CHN4O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2042_neg:scan:5946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334673 SCANS=13134 55.018299 20.0 57.034 25.0 59.013302 265.0 71.002403 13.0 71.013496 999.0 72.992798 11.0 73.029198 355.0 75.008499 17.0 83.013603 90.0 85.029297 384.0 87.008598 30.0 89.0243 59.0 95.013802 65.0 97.029503 23.0 99.008698 155.0 101.0243 683.0 113.0243 612.0 118.903999 536.0 125.0242 24.0 129.019302 19.0 143.034805 37.0 159.0298 115.0 161.045395 279.0 189.040298 18.0 203.144104 11.0 221.154404 27.0 227.071503 20.0 229.085999 10.0 247.133408 17.0 265.144196 52.0 309.022186 296.0 309.076996 15.0 309.117004 13.0 309.134186 105.0 309.170288 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334674 PEPMASS=308.849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 147.8038 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:5630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334674 SCANS=13135 55.018299 24.0 57.034 18.0 59.013302 344.0 71.013496 999.0 71.024696 13.0 72.992798 11.0 73.029099 358.0 75.008499 17.0 83.013603 90.0 85.029297 400.0 87.008598 32.0 89.0243 62.0 95.013702 67.0 97.029404 23.0 99.008698 156.0 101.0243 711.0 113.0243 619.0 116.906998 10.0 118.903999 566.0 125.0242 29.0 129.019196 15.0 143.034805 28.0 159.029694 103.0 161.045395 233.0 189.040405 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334675 PEPMASS=565.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 416.2039 Da; putative annotation: N/A; putative formula: C25H28N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:10615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334675 SCANS=13136 53.775799 68.0 57.109901 79.0 58.097099 71.0 59.013199 320.0 61.1945 78.0 68.192299 76.0 68.645798 79.0 69.205399 85.0 71.013397 746.0 72.376701 81.0 73.028999 118.0 80.992599 86.0 85.029099 96.0 86.8713 85.0 88.180702 98.0 89.0242 452.0 99.008698 110.0 101.0243 526.0 104.825699 85.0 113.024498 244.0 119.034798 168.0 125.024498 96.0 127.619797 95.0 131.034897 379.0 131.349792 85.0 137.897507 74.0 151.003403 136.0 154.983795 89.0 159.066193 454.0 161.045502 152.0 163.075607 96.0 165.019302 192.0 169.013901 98.0 180.042801 372.0 187.097595 192.0 195.066299 999.0 198.492401 90.0 202.375702 90.0 203.378998 93.0 210.086395 101.0 211.134293 323.0 225.076706 430.0 265.144012 127.0 311.129211 97.0 324.100708 288.0 339.123901 701.0 340.126892 166.0 355.176208 377.0 356.180115 128.0 416.820801 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334676 PEPMASS=348.815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 199.7693 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F9:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334676 SCANS=13137 50.621601 135.0 54.414902 156.0 59.013302 218.0 63.2411 163.0 71.013397 295.0 78.918297 209.0 87.0084 394.0 89.0243 856.0 96.960098 213.0 99.1054 189.0 101.0242 278.0 111.009201 287.0 113.024902 297.0 119.035103 225.0 131.0345 230.0 149.044907 238.0 163.117706 194.0 168.991104 240.0 169.011398 999.0 179.056198 376.0 213.003494 169.0 232.8172 185.0 274.001892 180.0 299.532196 179.0 348.19931 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334677 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 454.169 Da; putative annotation: N/A; putative formula: C24H22N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334677 SCANS=13138 52.812 105.0 59.012699 561.0 71.012901 878.0 72.346901 108.0 76.213501 113.0 85.028397 263.0 85.813499 120.0 87.007797 147.0 89.023598 999.0 101.023201 285.0 113.023499 884.0 119.0336 207.0 128.034302 590.0 130.120102 93.0 131.033997 460.0 143.0354 115.0 145.974701 152.0 146.044998 125.0 149.044296 164.0 164.919998 114.0 167.033905 113.0 203.139694 104.0 207.087204 827.0 221.704102 153.0 339.128906 716.0 352.331085 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334678 PEPMASS=869.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 204.0659 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334678 SCANS=13139 63.271801 94.0 66.393303 105.0 71.012802 324.0 73.028297 515.0 83.012497 161.0 89.023201 369.0 97.028198 324.0 101.023499 949.0 101.645203 92.0 104.184303 98.0 113.023102 392.0 117.892899 101.0 119.033897 170.0 125.023201 200.0 128.034302 138.0 133.648895 103.0 143.033905 374.0 161.045105 999.0 179.055206 583.0 203.055893 233.0 220.875305 237.0 221.066193 765.0 263.076691 186.0 314.104095 104.0 365.113403 133.0 383.120392 591.0 384.684998 103.0 425.128998 433.0 527.385376 120.0 545.169922 160.0 587.181213 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334679 PEPMASS=1725.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 1048.467 Da; putative annotation: N/A; putative formula: C62H64N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334679 SCANS=13140 113.024002 39.0 121.1017 15.0 139.112793 93.0 143.033997 11.0 161.044098 10.0 165.091293 39.0 183.102493 384.0 184.1064 20.0 225.113297 24.0 327.145203 179.0 328.147003 13.0 345.153809 31.0 493.244507 150.0 494.255615 27.0 511.254608 192.0 512.262024 26.0 677.356018 999.0 678.357117 256.0 679.361328 37.0 719.367981 12.0 885.419983 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334680 PEPMASS=284.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 119.8842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096960_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334680 SCANS=13141 59.012299 69.0 71.012199 101.0 72.991402 77.0 73.027802 42.0 75.007202 557.0 85.027901 80.0 87.007401 64.0 89.022697 92.0 92.926598 262.0 94.923401 121.0 96.958603 660.0 97.027702 45.0 98.954597 73.0 99.007202 143.0 104.033798 325.0 105.017899 662.0 109.027603 45.0 113.022903 106.0 120.9534 125.0 127.002197 95.0 128.034103 92.0 129.018097 110.0 130.982193 61.0 131.033096 40.0 131.081604 66.0 135.028595 134.0 136.938904 42.0 137.034302 49.0 143.033295 41.0 148.948502 426.0 149.044495 83.0 152.916595 56.0 156.902603 49.0 157.013107 127.0 158.977707 44.0 163.060104 72.0 164.934402 51.0 165.039307 999.0 186.928101 212.0 187.024506 44.0 194.871094 56.0 198.124298 256.0 216.857895 50.0 216.940094 227.0 238.888397 95.0 242.114197 482.0 256.869507 105.0 256.898193 71.0 284.990692 47.0 285.060699 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334681 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 224.0844 Da; putative annotation: N/A; putative formula: C8H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334681 SCANS=13142 71.014099 322.0 72.9935 15.0 85.030098 36.0 85.066597 16.0 86.460403 13.0 87.009399 19.0 89.025101 666.0 101.025497 310.0 107.040199 15.0 113.025703 188.0 119.035797 253.0 131.035202 28.0 131.071793 26.0 136.016693 32.0 143.034393 54.0 145.029404 21.0 151.003403 30.0 151.039307 185.0 159.314804 15.0 161.045197 56.0 173.903397 15.0 179.054092 175.0 225.391693 16.0 271.061401 83.0 281.081909 138.0 293.082886 59.0 294.091003 23.0 296.10791 22.0 307.098602 29.0 308.105804 66.0 309.077515 879.0 323.092499 300.0 324.101013 531.0 339.12439 999.0 357.13559 175.0 361.167786 24.0 373.503601 15.0 565.151428 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334682 PEPMASS=542.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 363.0813 Da; putative annotation: N/A; putative formula: C24H14NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334682 SCANS=13143 55.017502 25.0 59.012501 320.0 60.015701 39.0 71.012497 540.0 72.015701 76.0 73.027901 55.0 74.710503 22.0 74.972801 30.0 82.149597 21.0 83.012001 33.0 84.434502 25.0 85.028 185.0 86.031403 32.0 87.006897 47.0 89.017502 50.0 89.023003 988.0 90.026199 143.0 91.797997 148.0 95.012299 86.0 97.027901 25.0 99.007797 32.0 101.022903 430.0 102.026299 87.0 110.983704 50.0 113.023102 999.0 113.031197 33.0 114.026497 284.0 115.027 28.0 119.0336 371.0 119.776398 24.0 120.036797 54.0 125.022903 56.0 131.0336 84.0 142.937393 25.0 143.033905 101.0 149.044006 28.0 161.044495 254.0 162.047302 103.0 179.055099 420.0 180.058594 173.0 185.021805 44.0 199.037399 54.0 200.229202 23.0 221.066498 212.0 222.070206 119.0 383.119385 59.0 384.122314 138.0 408.567413 23.0 442.189789 26.0 503.174896 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334683 PEPMASS=387.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin H2 (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334683 SCANS=13144 53.464901 15.0 57.0345 16.0 57.5322 15.0 59.013802 75.0 64.656502 14.0 76.292397 14.0 83.050201 31.0 84.664597 15.0 107.050301 21.0 109.065399 16.0 113.096901 27.0 119.567703 15.0 121.066002 52.0 124.053001 44.0 126.191803 16.0 127.618301 15.0 135.044998 48.0 135.081497 61.0 147.117996 33.0 159.081406 37.0 161.097305 28.0 164.833099 15.0 174.104797 18.0 179.144608 18.0 183.103195 20.0 184.869904 17.0 189.128494 366.0 191.107498 55.0 193.159698 26.0 206.131607 56.0 207.139008 61.0 217.160095 43.0 229.195999 114.0 233.118195 304.0 235.169907 49.0 243.175797 19.0 247.206299 28.0 251.128799 275.0 253.196396 22.0 253.877396 16.0 271.206787 691.0 273.186188 86.0 279.789795 17.0 287.201904 46.0 289.217194 299.0 291.196411 22.0 315.196503 999.0 331.193298 28.0 333.207092 761.0 351.217804 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334684 PEPMASS=635.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 456.2361 Da; putative annotation: N/A; putative formula: C23H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334684 SCANS=13145 53.3302 177.0 57.0336 139.0 59.0131 999.0 62.696701 156.0 64.362396 146.0 71.0131 542.0 85.028801 285.0 89.023903 725.0 101.023903 427.0 103.547897 173.0 107.662697 190.0 107.924301 169.0 113.0243 628.0 119.035301 222.0 146.660995 206.0 157.884094 207.0 179.056107 257.0 184.900497 202.0 185.391693 198.0 291.108398 215.0 430.121613 234.0 578.347229 221.0 615.283203 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334685 PEPMASS=244.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 71.9398 Da; putative annotation: N/A; putative formula: H-2N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_9:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334685 SCANS=13146 70.299599 47.0 73.027901 101.0 79.919403 51.0 93.033501 449.0 111.044296 125.0 127.546898 49.0 137.023605 112.0 155.034393 93.0 173.044601 999.0 173.850693 62.0 239.692307 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334686 PEPMASS=519.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 218.0799 Da; putative annotation: N/A; putative formula: C10H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334686 SCANS=13147 56.035702 17.0 57.747101 14.0 59.012501 225.0 71.012398 43.0 73.027901 23.0 85.028 51.0 89.023003 21.0 99.043404 16.0 101.022697 24.0 106.669197 16.0 112.391701 15.0 113.023201 25.0 115.039001 23.0 121.028297 23.0 123.007599 63.0 124.015099 182.0 138.031097 196.0 139.038895 999.0 145.049194 25.0 161.044098 23.0 165.054993 113.0 181.050201 25.0 203.0569 27.0 211.095505 23.0 283.082611 402.0 295.079498 20.0 343.103607 50.0 412.656891 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334687 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 374.303 Da; putative annotation: N/A; putative formula: C21H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334687 SCANS=13148 54.762699 161.0 59.013802 669.0 71.013901 863.0 85.029602 394.0 89.024696 192.0 91.458099 355.0 91.463501 368.0 92.5215 155.0 92.589798 174.0 96.209999 147.0 101.024696 554.0 107.251701 163.0 113.024101 227.0 119.035301 213.0 129.572006 167.0 154.600296 183.0 161.046204 357.0 206.418396 236.0 227.019104 210.0 262.666199 216.0 268.01889 228.0 507.353912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334688 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 398.2303 Da; putative annotation: N/A; putative formula: C21H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334688 SCANS=13149 57.133499 208.0 59.013802 999.0 70.3172 231.0 71.013802 802.0 73.029404 274.0 78.958801 341.0 81.7202 270.0 85.0299 371.0 89.024498 868.0 101.024399 476.0 120.085403 266.0 161.045502 370.0 201.003296 303.0 279.717499 291.0 397.100311 297.0 448.015503 457.0 525.851318 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334689 PEPMASS=265.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 58.002 Da; putative annotation: N/A; putative formula: CH2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334689 SCANS=13150 91.801498 33.0 96.958504 19.0 99.043701 17.0 133.028 61.0 134.035507 20.0 135.043793 81.0 137.022995 25.0 139.039307 10.0 161.023499 52.0 177.018204 27.0 179.034103 97.0 206.039001 15.0 206.057602 234.0 207.065399 999.0 216.9888 14.0 221.080994 41.0 221.153702 20.0 265.072113 12.0 265.146301 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334690 PEPMASS=405.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334690 SCANS=13151 50.975399 85.0 51.380501 79.0 53.725399 73.0 54.801998 64.0 57.331699 69.0 58.726398 70.0 64.562798 68.0 74.042397 76.0 91.266098 66.0 91.281998 72.0 95.012604 144.0 99.245903 71.0 111.883202 77.0 117.818703 64.0 118.357399 69.0 118.947197 75.0 120.682098 71.0 122.710701 65.0 123.007698 462.0 127.072998 79.0 127.3927 81.0 131.227295 70.0 137.490997 65.0 138.031006 571.0 147.602005 72.0 153.054596 157.0 153.355499 74.0 165.972702 84.0 166.997696 99.0 175.362305 86.0 182.021194 487.0 194.784393 86.0 197.044693 999.0 198.697601 81.0 217.502197 141.0 217.510605 104.0 344.281006 80.0 349.695312 74.0 350.751404 67.0 351.542603 80.0 357.684814 66.0 358.673004 70.0 366.773712 73.0 367.74881 69.0 383.419891 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334691 PEPMASS=907.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranose, 6-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) (delta mass: 446.1925 Da; putative annotation: N/A; putative formula: C14H39N6P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:9962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334691 SCANS=13152 51.91 61.0 51.942902 65.0 57.822102 77.0 59.012901 85.0 62.419601 79.0 63.986301 71.0 65.286499 70.0 65.451698 67.0 70.1017 70.0 72.902603 81.0 73.217598 76.0 95.228104 82.0 107.374901 81.0 110.808403 80.0 123.008499 230.0 125.0243 256.0 147.0448 203.0 151.003601 380.0 161.060898 263.0 169.014099 999.0 211.025299 185.0 211.555496 97.0 220.735794 89.0 228.100906 122.0 285.976105 122.0 461.108307 504.0 463.0513 91.0 530.390198 114.0 542.595581 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334692 PEPMASS=987.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-Hexopyranosylpentopyranosyl)oxy)-29-hydroxy-28,29-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 46.033 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334692 SCANS=13153 85.029602 16.0 101.026497 18.0 113.024597 32.0 161.043503 26.0 191.056503 12.0 441.338898 264.0 442.344391 21.0 485.332214 13.0 527.34082 35.0 585.377197 36.0 603.389221 481.0 604.396484 54.0 629.375122 13.0 647.376587 14.0 661.399719 26.0 671.378906 11.0 689.390625 66.0 690.395081 12.0 735.431213 261.0 736.433777 27.0 779.423584 999.0 780.42627 218.0 781.434326 21.0 793.441284 16.0 821.427917 128.0 822.438171 31.0 941.476929 292.0 942.473572 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334693 PEPMASS=707.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid (delta mass: 192.063 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334693 SCANS=13154 135.044998 14.0 161.024902 19.0 179.034897 44.0 191.056198 999.0 353.088013 765.0 707.181824 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334694 PEPMASS=435.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 132.055 Da; putative annotation: N/A; putative formula: C5H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334694 SCANS=13155 96.008202 133.0 128.035797 938.0 129.698395 77.0 155.041702 141.0 171.042496 59.0 182.047104 61.0 254.081696 144.0 285.072296 999.0 303.083008 79.0 327.075195 122.0 435.111694 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334695 PEPMASS=396.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 89.9723 Da; putative annotation: N/A; putative formula: CH2N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334695 SCANS=13156 99.058701 23.0 128.035797 156.0 143.046295 301.0 160.004898 44.0 179.042297 123.0 210.089294 200.0 254.071701 275.0 272.085602 380.0 304.069489 120.0 306.078491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334696 PEPMASS=347.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:4468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334696 SCANS=13157 67.682701 84.0 67.791 87.0 70.547501 90.0 71.013397 125.0 72.077797 77.0 72.644897 76.0 74.635902 94.0 80.079697 82.0 91.159698 91.0 102.8703 95.0 103.280602 89.0 113.024597 143.0 123.009102 266.0 131.764297 104.0 137.025208 109.0 138.032196 999.0 139.035599 101.0 139.040298 335.0 174.095093 100.0 181.050598 107.0 195.051193 101.0 219.975494 100.0 220.502701 103.0 220.529007 111.0 224.209198 106.0 254.382706 104.0 255.763702 105.0 301.092987 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334697 PEPMASS=398.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 97.9836 Da; putative annotation: N/A; putative formula: C4H4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334697 SCANS=13158 59.012299 35.0 70.028198 19.0 71.012299 40.0 74.023003 13.0 78.957497 333.0 85.027901 21.0 86.023102 34.0 87.006897 20.0 89.022797 31.0 95.012199 12.0 96.958603 99.0 96.967903 999.0 101.022499 15.0 104.033997 11.0 112.038696 28.0 113.022598 166.0 116.033699 60.0 124.005699 32.0 128.033798 30.0 130.049103 18.0 138.977997 48.0 146.044098 49.0 158.044098 120.0 161.043701 39.0 170.0439 14.0 171.004395 20.0 190.060699 12.0 198.999405 269.0 234.049393 13.0 244.092102 19.0 245.0401 11.0 278.085785 54.0 282.035889 64.0 300.046814 828.0 300.117188 37.0 301.050201 17.0 363.092499 14.0 380.117401 18.0 398.075012 11.0 398.126709 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334698 PEPMASS=395.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 136.0779 Da; putative annotation: N/A; putative formula: C9H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334698 SCANS=13159 59.012402 78.0 61.9869 25.0 71.012299 70.0 72.9571 27.0 72.991699 66.0 78.957603 460.0 81.555496 25.0 85.008698 41.0 85.028 123.0 86.261803 27.0 88.3657 24.0 89.022697 36.0 95.012604 38.0 96.959 194.0 96.968201 999.0 99.007401 38.0 101.003998 45.0 101.023102 37.0 113.0233 319.0 115.019501 136.0 117.017899 34.0 124.005997 98.0 126.903297 41.0 129.0186 42.0 131.0336 73.0 133.013504 44.0 138.979294 45.0 154.9272 206.0 157.030701 119.0 168.991196 35.0 171.029404 30.0 171.046097 45.0 173.025803 42.0 180.906006 28.0 182.1875 25.0 187.041199 36.0 190.186996 30.0 198.904404 35.0 199.000198 78.0 207.050903 105.0 233.047394 148.0 259.022705 536.0 278.872894 84.0 296.883911 118.0 300.859802 39.0 305.067902 130.0 322.84671 84.0 335.079498 73.0 340.849091 83.0 395.099609 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334699 PEPMASS=472.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 131.0694 Da; putative annotation: N/A; putative formula: C4H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334699 SCANS=13160 51.075199 39.0 52.413601 38.0 52.432899 33.0 59.013599 75.0 59.838299 40.0 64.302101 41.0 66.674103 41.0 71.013603 151.0 76.084099 45.0 76.492401 50.0 87.0215 49.0 88.040199 653.0 88.987602 61.0 89.0243 280.0 91.926903 51.0 92.063103 49.0 92.655098 43.0 101.0242 214.0 103.920097 87.0 113.024101 401.0 113.393402 52.0 119.034698 102.0 130.061996 724.0 143.034805 103.0 152.003098 57.0 161.045502 482.0 179.055695 264.0 188.579193 69.0 221.066605 180.0 256.015503 50.0 300.0047 276.0 343.99411 999.0 344.031189 84.0 388.64621 48.0 397.32959 47.0 397.923004 49.0 449.241913 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334700 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 212.2289 Da; putative annotation: N/A; putative formula: C13H28N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083706:PRM_P20_B12_30894_6_G1_Neg_yes:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334700 SCANS=13161 52.650902 139.0 54.6325 133.0 59.008801 999.0 60.7104 149.0 63.730099 167.0 70.617996 337.0 71.008598 675.0 76.371498 141.0 77.500504 155.0 77.738899 149.0 79.309196 156.0 79.535202 138.0 80.961197 178.0 89.021896 327.0 113.024002 216.0 117.012703 136.0 119.034599 233.0 135.030807 186.0 179.055405 227.0 211.134598 616.0 318.588287 216.0 386.505402 155.0 391.197998 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334701 PEPMASS=947.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 606.2477 Da; putative annotation: N/A; putative formula: C27H42O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334701 SCANS=13162 71.012703 151.0 74.742302 42.0 87.007698 295.0 89.023399 116.0 96.724297 40.0 98.209 48.0 101.023399 136.0 102.672096 44.0 108.079399 42.0 113.0233 165.0 115.075401 677.0 119.033997 113.0 129.091095 252.0 130.128296 45.0 144.651901 42.0 157.085907 60.0 157.138794 40.0 161.044601 137.0 167.217499 46.0 179.055603 155.0 183.063202 318.0 239.581696 44.0 243.035904 72.0 277.129089 46.0 303.510895 196.0 323.097198 320.0 341.108093 914.0 363.089111 92.0 380.684387 54.0 409.096893 191.0 419.274506 46.0 439.181 999.0 461.162292 60.0 507.168793 300.0 613.517578 49.0 743.604126 47.0 757.357788 42.0 813.391296 51.0 848.473572 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334702 PEPMASS=953.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 792.4145 Da; putative annotation: N/A; putative formula: C44H56N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334702 SCANS=13163 71.012703 693.0 72.992104 12.0 73.028397 181.0 75.007698 14.0 83.012703 90.0 85.028397 206.0 87.007698 87.0 89.0233 686.0 95.012703 55.0 97.028397 53.0 99.007698 57.0 101.0233 935.0 103.038902 38.0 111.007797 54.0 113.0233 574.0 115.038902 53.0 119.033897 391.0 124.015503 11.0 125.023399 57.0 127.039001 13.0 129.018204 29.0 131.033905 160.0 141.018402 35.0 143.033997 173.0 143.039993 11.0 145.049606 10.0 149.044495 30.0 159.029007 63.0 161.044601 327.0 163.060303 41.0 179.055298 167.0 205.070908 46.0 221.066101 272.0 247.081604 35.0 263.076508 28.0 383.207794 12.0 465.197388 13.0 465.285004 21.0 483.295898 146.0 627.338318 85.0 629.353027 25.0 645.348572 340.0 773.398499 12.0 789.39032 23.0 791.407593 163.0 807.402771 87.0 953.459106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334703 PEPMASS=588.899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 85.7371 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334703 SCANS=13164 51.028 73.0 52.402901 78.0 59.0135 413.0 61.988201 148.0 71.013802 150.0 73.7425 63.0 84.009003 330.0 85.004303 338.0 89.024597 559.0 93.9207 77.0 101.024498 481.0 103.195999 75.0 112.985802 999.0 113.024399 306.0 149.986801 74.0 155.991302 131.0 161.044998 176.0 179.056503 928.0 180.973495 82.0 221.0681 561.0 233.126999 85.0 248.961899 327.0 305.018188 163.0 306.046112 124.0 307.023987 87.0 475.006409 135.0 503.161011 608.0 504.16629 278.0 589.135315 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334704 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 253.1679 Da; putative annotation: N/A; putative formula: C14H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A3:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334704 SCANS=13165 55.018101 49.0 59.0131 415.0 62.6945 40.0 67.154198 43.0 71.013397 894.0 73.0289 304.0 83.013496 116.0 85.029099 416.0 89.0242 285.0 91.919296 72.0 95.014 71.0 98.037003 40.0 99.008598 97.0 101.024399 999.0 102.789803 52.0 113.024498 483.0 119.034897 120.0 133.488907 51.0 143.034698 69.0 159.029999 118.0 161.0457 605.0 209.155594 107.0 371.207397 788.0 414.213287 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334705 PEPMASS=360.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 30.0 eV (delta mass: 16.9902 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334705 SCANS=13166 97.635399 34.0 101.023598 130.0 107.591797 41.0 113.024101 124.0 119.034103 176.0 127.038696 64.0 131.034393 113.0 143.033997 140.0 151.038605 58.0 161.044403 148.0 173.547302 282.0 179.054794 919.0 215.032196 74.0 221.065201 999.0 267.850586 58.0 325.112213 746.0 353.333191 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334706 PEPMASS=530.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 381.1423 Da; putative annotation: N/A; putative formula: C18H23NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B1:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334706 SCANS=13167 51.909801 112.0 59.013302 344.0 70.345001 110.0 71.013298 642.0 89.0242 999.0 89.500801 121.0 92.992104 111.0 99.009399 128.0 101.799698 146.0 125.024803 297.0 131.035706 200.0 149.046204 149.0 260.053589 157.0 293.088898 146.0 333.837799 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334707 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 162.0323 Da; putative annotation: N/A; putative formula: C2H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:6984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334707 SCANS=13168 50.1954 53.0 51.615601 59.0 52.5947 55.0 52.8689 51.0 57.034401 151.0 57.473598 60.0 59.013802 152.0 65.003403 89.0 71.015701 102.0 73.029404 74.0 81.034897 51.0 83.014 100.0 85.881104 58.0 99.925797 92.0 101.024498 80.0 102.803497 59.0 103.920197 70.0 105.1866 62.0 107.013802 188.0 107.1185 62.0 109.029602 97.0 110.006302 59.0 117.034203 60.0 121.029404 84.0 125.024399 999.0 133.029602 80.0 135.044998 497.0 139.432297 68.0 151.003601 752.0 152.007401 114.0 161.024002 339.0 165.019501 92.0 165.641998 64.0 167.269302 55.0 202.310501 67.0 211.042007 88.0 227.071594 275.0 228.075607 68.0 274.166412 65.0 285.040405 575.0 287.056 893.0 288.061096 156.0 413.72821 93.0 449.109711 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334708 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 208.0741 Da; putative annotation: N/A; putative formula: C6H9N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_086:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334708 SCANS=13169 57.033501 599.0 59.012901 787.0 71.0131 294.0 72.991997 999.0 73.028702 477.0 75.008003 413.0 80.964203 328.0 83.049103 333.0 85.028702 386.0 87.0075 930.0 87.044197 348.0 95.050003 332.0 97.028198 337.0 97.064598 248.0 99.007599 267.0 99.043701 335.0 101.023903 366.0 109.028 241.0 109.065201 418.0 111.043297 358.0 113.023399 365.0 113.059097 251.0 121.064102 238.0 123.044296 326.0 125.059402 418.0 127.038803 307.0 129.065399 300.0 135.079895 317.0 137.059601 381.0 139.037796 260.0 139.075897 335.0 147.080399 234.0 149.060303 288.0 149.096405 300.0 151.075104 274.0 153.054504 209.0 155.035599 253.0 161.0979 298.0 163.075607 331.0 163.110596 302.0 165.055801 207.0 165.089493 317.0 178.253998 255.0 189.0896 369.0 189.126297 278.0 191.106598 270.0 207.139099 258.0 225.076706 235.0 233.115906 268.0 299.136292 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334709 PEPMASS=553.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 374.1721 Da; putative annotation: N/A; putative formula: C15H27N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097061_n:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334709 SCANS=13170 53.323799 80.0 57.500401 71.0 59.009998 94.0 59.012402 999.0 71.012398 572.0 73.028 118.0 78.568802 87.0 86.097099 84.0 89.022903 758.0 101.022903 435.0 112.9282 88.0 112.984299 240.0 113.023003 224.0 119.0336 257.0 125.0233 119.0 145.085693 149.0 151.039597 110.0 165.054794 156.0 172.337601 83.0 187.008408 89.0 195.065994 163.0 213.074493 184.0 243.123398 193.0 292.941406 96.0 337.740387 92.0 343.121613 139.0 358.14151 154.0 359.150696 202.0 373.165497 489.0 425.112488 138.0 553.234924 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334710 PEPMASS=344.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 169.1177 Da; putative annotation: N/A; putative formula: C4H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334710 SCANS=13171 52.447701 10.0 54.8745 11.0 55.0177 11.0 57.033199 81.0 58.036499 25.0 59.012501 338.0 60.0158 59.0 60.542999 11.0 61.365398 12.0 66.026398 13.0 71.012398 175.0 72.0159 31.0 72.624802 12.0 72.991699 45.0 73.028 24.0 75.007401 93.0 76.010597 18.0 79.955803 20.0 83.012299 14.0 85.022903 12.0 85.028 490.0 86.031403 169.0 87.007401 61.0 89.022903 61.0 91.057404 12.0 95.012497 105.0 96.0158 30.0 99.007301 133.0 100.010803 42.0 103.002403 39.0 112.946404 12.0 113.023201 317.0 114.026497 144.0 115.002296 34.0 117.017799 44.0 118.021599 12.0 129.018005 19.0 145.079697 14.0 148.872299 14.0 160.101303 14.0 167.092407 23.0 167.106903 605.0 168.110199 999.0 168.131607 17.0 175.024399 32.0 176.026794 26.0 284.439087 14.0 344.14621 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334711 PEPMASS=760.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1aS,1bS,2S,5aR,6S,6aS)-6-((3-O-Acetyl-6-deoxy-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.alpha.-L-mannopyranosyl)oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 2-O-acetyl-.beta.-D-glucopyranoside (delta mass: 23.0069 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334711 SCANS=13172 137.032303 33.0 138.451294 11.0 143.992706 24.0 145.029007 251.0 146.034393 23.0 163.040497 201.0 249.080704 16.0 255.115005 14.0 309.084991 37.0 352.114197 25.0 359.090393 22.0 393.115295 18.0 418.692596 11.0 419.133698 107.0 443.153198 15.0 471.125 13.0 515.133606 12.0 673.382874 10.0 677.207703 369.0 678.207581 127.0 679.223083 14.0 695.218811 111.0 737.230713 999.0 738.234375 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334712 PEPMASS=579.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 384.2498 Da; putative annotation: N/A; putative formula: C18H28N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334712 SCANS=13173 57.034401 229.0 59.013699 716.0 59.592499 141.0 60.343498 139.0 67.111504 167.0 70.667801 148.0 71.013802 863.0 73.029503 478.0 75.551201 157.0 83.013901 195.0 85.029701 334.0 89.024399 326.0 101.024498 999.0 110.732498 171.0 113.0242 459.0 156.906601 228.0 161.045502 536.0 181.684601 196.0 181.990494 210.0 286.5755 190.0 401.254791 552.0 533.294617 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334713 PEPMASS=302.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 111.9769 Da; putative annotation: N/A; putative formula: C8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC5:scan:3530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334713 SCANS=13174 50.252701 18.0 53.432201 24.0 55.400902 20.0 62.147202 21.0 77.271103 25.0 85.027802 159.0 86.968399 48.0 87.007103 491.0 92.188004 29.0 92.193001 33.0 97.755699 24.0 104.725899 28.0 111.007202 999.0 111.6511 25.0 125.034203 47.0 126.987503 152.0 128.9664 76.0 129.017899 60.0 132.979401 26.0 135.681595 24.0 141.040405 290.0 150.999695 52.0 169.010605 35.0 173.007797 50.0 191.005905 16.0 191.0186 729.0 198.972595 190.0 213.001907 34.0 214.376099 27.0 247.561005 24.0 249.070602 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334714 PEPMASS=415.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3,4-Difluorophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone (delta mass: 129.0508 Da; putative annotation: N/A; putative formula: C4H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334714 SCANS=13175 113.021599 19.0 113.022797 27.0 113.023903 24.0 113.025002 15.0 211.018402 11.0 224.067795 13.0 224.070908 25.0 224.074097 35.0 224.077301 29.0 224.080505 17.0 239.040298 11.0 239.043793 24.0 239.047302 38.0 239.050797 37.0 239.054306 24.0 239.0578 12.0 242.081299 12.0 242.0849 18.0 242.088394 16.0 286.083008 16.0 286.087494 22.0 286.092102 33.0 286.09671 105.0 286.101288 353.0 286.105896 679.0 286.110504 999.0 286.115112 916.0 286.11969 570.0 286.124298 250.0 286.128906 69.0 286.133514 24.0 286.138 20.0 286.142609 12.0 415.071503 12.0 415.079498 19.0 415.087494 22.0 415.095612 15.0 415.180695 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334715 PEPMASS=493.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 324.0114 Da; putative annotation: N/A; putative formula: C13H8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:5591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334715 SCANS=13176 56.181 148.0 56.823002 140.0 62.165199 169.0 62.2771 173.0 69.218399 193.0 73.485603 172.0 75.730698 168.0 79.041298 171.0 84.716698 202.0 91.912399 314.0 91.915001 317.0 95.809601 155.0 119.043404 194.0 123.073601 207.0 137.853806 179.0 161.4702 182.0 169.014404 442.0 192.523102 187.0 233.934402 193.0 242.834793 198.0 243.988602 226.0 260.032501 224.0 275.019714 331.0 350.496887 207.0 405.045807 516.0 446.997498 253.0 449.035095 999.0 450.037292 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334716 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C3H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200208_DOM_IB_SZ_1_neg:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334716 SCANS=13177 53.372898 173.0 55.446899 168.0 55.449299 195.0 74.219803 194.0 78.1772 180.0 96.959801 201.0 113.024101 437.0 125.083801 214.0 139.835495 231.0 150.934601 212.0 153.689407 207.0 161.045303 999.0 179.055893 480.0 197.012299 176.0 267.23941 215.0 341.107605 641.0 438.109192 205.0 438.200897 243.0 495.740387 190.0 503.164886 632.0 665.214722 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334717 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 210.4769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S003:scan:5372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334717 SCANS=13178 108.024696 39.0 109.028099 116.0 123.008598 14.0 123.046097 82.0 127.048599 56.0 129.018097 56.0 135.046997 57.0 136.0522 115.0 153.029205 234.0 162.027405 109.0 173.089996 49.0 181.039795 50.0 188.985199 237.0 195.066299 541.0 196.060898 71.0 197.065094 35.0 202.024399 35.0 215.105103 63.0 216.024307 73.0 216.106293 18.0 243.061096 297.0 244.068497 57.0 248.0224 78.0 251.041397 20.0 256.01239 29.0 275.020996 999.0 275.069611 317.0 276.030487 153.0 277.019287 82.0 277.062805 62.0 293.041504 85.0 315.069794 66.0 392.049194 98.0 479.090607 121.0 480.103912 27.0 480.137909 81.0 481.145111 244.0 482.111908 81.0 482.13559 121.0 483.130402 217.0 483.154785 217.0 483.198212 27.0 484.173889 27.0 485.043213 109.0 485.139587 109.0 485.189392 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334718 PEPMASS=704.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 363.0864 Da; putative annotation: N/A; putative formula: C20H17N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_14_HILICneg:scan:14317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334718 SCANS=13179 59.0144 320.0 62.323601 178.0 71.014297 181.0 73.029999 374.0 89.024902 405.0 97.030403 182.0 101.025002 596.0 102.6856 167.0 113.024803 338.0 119.146698 146.0 143.036499 166.0 161.046997 999.0 162.048706 354.0 179.056702 471.0 218.214005 154.0 221.067001 606.0 222.069901 331.0 341.112793 200.0 342.110199 243.0 383.11911 368.0 384.125885 364.0 546.177429 509.0 547.176575 184.0 588.194885 398.0 704.185974 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334719 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:12575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334719 SCANS=13180 59.013199 600.0 65.407997 36.0 68.9674 39.0 71.013298 499.0 73.028999 142.0 74.937103 34.0 78.063004 43.0 81.839203 44.0 83.013298 51.0 85.029099 152.0 87.0084 56.0 87.388901 35.0 89.024101 626.0 95.013496 43.0 99.008499 44.0 101.0242 999.0 104.180496 39.0 112.985603 99.0 113.024399 536.0 119.035004 156.0 125.024399 84.0 125.791603 38.0 129.931503 48.0 131.035004 50.0 131.110992 45.0 134.654404 43.0 134.819305 37.0 138.999405 37.0 143.035004 153.0 145.147507 39.0 160.417496 38.0 161.045593 365.0 171.102707 77.0 179.056107 73.0 181.748993 50.0 185.396393 40.0 187.266205 44.0 221.066696 67.0 245.066498 44.0 262.392609 50.0 270.75119 43.0 277.026703 46.0 375.371796 44.0 419.210999 47.0 431.946899 57.0 465.409393 53.0 491.359009 67.0 549.840576 50.0 653.4104 148.0 654.41217 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334720 PEPMASS=931.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 770.4465 Da; putative annotation: N/A; putative formula: C39H50N18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334720 SCANS=13181 71.0084 59.0 71.012802 718.0 73.028503 58.0 85.028503 186.0 87.0075 66.0 89.023399 999.0 89.535301 40.0 95.012901 87.0 95.850601 37.0 97.028503 47.0 101.023399 545.0 103.110497 39.0 113.023399 588.0 119.033798 193.0 122.162804 40.0 125.023804 94.0 131.034195 109.0 142.026001 58.0 143.033798 193.0 149.045197 73.0 155.0354 51.0 161.045105 254.0 179.055893 211.0 232.987503 42.0 303.153412 132.0 419.086395 45.0 430.222687 49.0 437.968903 43.0 525.353882 64.0 723.438599 102.0 885.488281 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334721 PEPMASS=1001.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 840.4885 Da; putative annotation: N/A; putative formula: C45H68N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334721 SCANS=13182 71.012901 767.0 71.016502 14.0 72.992104 38.0 73.028503 51.0 73.1521 10.0 81.033897 10.0 83.012901 68.0 85.028503 196.0 85.093903 11.0 87.007599 31.0 89.023499 999.0 89.028801 20.0 95.012901 123.0 97.028801 51.0 99.007698 22.0 99.0439 18.0 101.023399 586.0 101.031197 18.0 109.028999 13.0 111.007896 15.0 113.023399 505.0 113.032402 25.0 116.927803 20.0 119.033997 163.0 124.015701 19.0 125.023499 78.0 126.903702 18.0 127.038696 19.0 131.034302 96.0 137.023102 15.0 142.026199 95.0 143.033997 192.0 149.045105 63.0 155.0345 25.0 161.030807 19.0 161.0448 245.0 179.055298 81.0 217.071304 12.0 219.160202 63.0 410.850586 15.0 519.589478 13.0 525.369629 11.0 595.402588 79.0 661.43457 32.0 793.478821 141.0 805.474121 18.0 823.486206 25.0 955.52887 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334722 PEPMASS=967.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 788.3668 Da; putative annotation: N/A; putative formula: C39H56N4O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334722 SCANS=13183 51.657799 70.0 59.0131 999.0 71.013397 584.0 73.028801 109.0 75.177803 82.0 78.361702 75.0 83.013496 108.0 83.1754 81.0 85.029099 384.0 87.008499 152.0 89.0242 494.0 101.0243 587.0 113.0243 326.0 119.035004 200.0 122.415802 83.0 125.024498 214.0 143.034897 147.0 144.7789 84.0 161.045807 180.0 179.056595 329.0 221.066406 316.0 794.574219 122.0 967.423889 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334723 PEPMASS=759.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 580.3451 Da; putative annotation: N/A; putative formula: C41H44N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334723 SCANS=13184 56.3526 126.0 56.8895 160.0 59.013199 999.0 59.015499 174.0 62.664501 135.0 69.254601 161.0 71.013199 702.0 79.393097 142.0 85.028702 270.0 87.403397 152.0 89.024002 618.0 91.8918 162.0 95.460197 127.0 101.024101 633.0 101.8909 139.0 113.0242 375.0 119.034698 187.0 120.919296 136.0 128.662994 171.0 137.867203 135.0 144.957397 138.0 179.056 395.0 221.067001 309.0 229.2005 151.0 340.902802 152.0 451.557312 195.0 537.327881 228.0 699.380371 948.0 743.609619 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334724 PEPMASS=860.608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 681.5521 Da; putative annotation: N/A; putative formula: C44H75NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098432_n:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334724 SCANS=13185 55.857399 161.0 59.012402 999.0 61.446899 143.0 63.459702 168.0 71.012199 567.0 85.028099 205.0 85.3489 183.0 89.022797 698.0 101.022903 748.0 113.023201 483.0 117.0718 201.0 119.033798 238.0 130.763199 203.0 143.034103 236.0 143.885605 200.0 144.811493 184.0 151.146103 199.0 154.897598 170.0 174.047607 180.0 179.054199 224.0 303.250092 192.0 531.26239 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334725 PEPMASS=229.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 27.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334725 SCANS=13186 57.643002 11.0 59.013699 13.0 64.2836 13.0 69.808502 11.0 71.449997 11.0 76.323799 11.0 80.794899 11.0 87.7966 12.0 93.575996 11.0 96.4403 11.0 112.985603 25.0 127.714203 13.0 128.428406 10.0 132.944199 12.0 134.791397 12.0 137.403305 13.0 152.560699 14.0 152.585602 14.0 156.927399 12.0 167.143997 53.0 171.101593 14.0 182.988602 22.0 185.154297 381.0 202.078705 999.0 203.082596 111.0 211.134506 61.0 228.989502 22.0 229.072693 22.0 229.108093 34.0 229.122696 29.0 229.145493 612.0 229.160095 25.0 229.180695 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334726 PEPMASS=425.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(5-O-((2E)-3,7-Dimethylocta-2,6-dien-1-yl)pentofuranosyl)pyrimidine-2,4(1H,3H)-dione (delta mass: 46.0177 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8415:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334726 SCANS=13187 110.0242 425.0 140.034302 323.0 153.031799 86.0 318.172791 36.0 336.1745 637.0 379.185394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334727 PEPMASS=373.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 204.0061 Da; putative annotation: N/A; putative formula: C10H4O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:1_Palsa_ext2:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334727 SCANS=13188 59.012798 19.0 81.033401 12.0 105.033501 12.0 109.028702 18.0 109.064796 11.0 123.044197 535.0 123.0522 11.0 123.080597 47.0 135.044098 11.0 135.080795 11.0 149.023407 22.0 151.0392 826.0 167.034302 11.0 169.049606 23.0 177.018494 125.0 195.008194 17.0 195.029297 999.0 202.0625 11.0 218.843094 16.0 218.868805 38.0 239.071396 29.0 241.051697 17.0 241.085907 16.0 241.159607 16.0 242.057297 12.0 246.053802 11.0 255.065903 12.0 257.081787 18.0 257.155396 10.0 267.066895 22.0 285.043213 10.0 285.079102 16.0 285.112488 14.0 285.149109 25.0 285.185791 35.0 301.050812 10.0 301.086914 27.0 311.166595 13.0 311.202515 22.0 313.050415 24.0 314.057312 43.0 329.039612 12.0 329.081512 73.0 329.137512 15.0 329.172913 35.0 329.210388 38.0 345.041412 11.0 373.124786 17.0 373.164795 26.0 373.206207 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334728 PEPMASS=565.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 224.0243 Da; putative annotation: N/A; putative formula: C10H9O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334728 SCANS=13189 59.012699 630.0 60.8578 14.0 60.860802 11.0 71.012901 109.0 76.794601 14.0 89.023499 155.0 96.659302 11.0 101.023598 107.0 113.023598 73.0 119.033997 56.0 129.389099 13.0 141.016098 999.0 141.690094 12.0 177.910095 12.0 179.055206 78.0 197.981995 13.0 222.998901 15.0 223.018906 262.0 225.479202 15.0 231.878799 14.0 234.581894 15.0 250.847198 14.0 275.361786 13.0 276.877502 13.0 321.888885 12.0 341.106689 874.0 350.102905 12.0 363.088593 60.0 423.109589 147.0 428.148499 13.0 445.094788 90.0 455.05661 15.0 456.244202 13.0 505.043091 22.0 505.112305 365.0 540.887207 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334729 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 202.0475 Da; putative annotation: N/A; putative formula: C8H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334729 SCANS=13190 83.050201 78.0 93.034599 21.0 101.024399 21.0 109.029503 72.0 111.045197 259.0 113.024399 25.0 121.029503 18.0 123.045197 242.0 127.0401 12.0 137.024399 117.0 145.029495 29.0 155.035004 253.0 161.045593 68.0 173.045593 48.0 173.097305 14.0 202.078796 41.0 285.098114 34.0 299.077301 45.0 307.082397 19.0 317.087891 43.0 405.119293 84.0 423.129791 257.0 431.134888 96.0 449.109314 43.0 455.119507 21.0 561.161194 999.0 561.203003 11.0 579.172119 45.0 607.166992 100.0 625.163574 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334730 PEPMASS=360.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 218.1959 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-038694428_L_046_NEG_08Oct16_Lola-WCSH8005:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334730 SCANS=13191 83.0821 26.0 115.093803 13.0 125.096901 12.0 130.194199 30.0 141.9991 999.0 143.393799 31.0 144.2733 13.0 157.209305 14.0 169.177704 14.0 172.0271 34.0 188.248596 35.0 195.1548 16.0 197.098694 13.0 201.129196 27.0 214.2444 26.0 227.108002 15.0 240.243103 23.0 241.391098 18.0 255.455093 44.0 258.143311 15.0 269.139191 43.0 270.180603 70.0 271.278198 13.0 272.366302 12.0 274.184387 12.0 275.116394 18.0 286.305786 15.0 288.322998 35.0 292.314911 17.0 297.255402 90.0 298.270203 92.0 299.129089 28.0 300.294495 200.0 301.247894 47.0 302.437286 48.0 314.430511 13.0 315.278595 20.0 316.211792 138.0 318.326599 23.0 323.123596 20.0 325.516602 24.0 329.421814 21.0 330.312714 20.0 332.268585 24.0 341.275604 344.0 342.24469 248.0 342.874603 14.0 344.669006 48.0 359.202301 96.0 360.249207 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334731 PEPMASS=561.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:5468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334731 SCANS=13192 45.001202 19.0 59.0135 19.0 60.979401 19.0 61.984402 19.0 71.012497 19.0 73.028099 38.0 83.007202 38.0 85.023201 19.0 87.004402 38.0 89.018997 96.0 97.028099 19.0 101.022102 308.0 113.025398 77.0 115.033302 38.0 119.034897 96.0 120.753799 16.0 123.990601 16.0 125.016197 38.0 131.036194 19.0 133.043594 16.0 141.011795 58.0 143.033401 77.0 143.982895 16.0 148.036499 16.0 149.036804 16.0 155.070801 16.0 156.991394 16.0 159.029999 16.0 160.548996 19.0 161.042603 999.0 179.051498 623.0 185.031998 19.0 221.065903 241.0 263.077087 96.0 281.082306 276.0 314.950104 19.0 337.905914 38.0 341.117004 203.0 384.887604 16.0 387.102112 19.0 392.936188 19.0 397.028107 19.0 460.126892 16.0 462.925812 16.0 465.172211 16.0 471.937897 19.0 472.157715 16.0 473.896912 16.0 561.050171 19.0 561.246582 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334732 PEPMASS=262.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 80.9602 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m17:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334732 SCANS=13193 59.008701 196.0 78.954803 56.0 79.953102 149.0 79.957397 10.0 80.961601 74.0 89.021599 34.0 95.048798 13.0 96.968697 24.0 107.0494 15.0 109.028603 101.0 109.065102 68.0 119.0494 63.0 121.028503 87.0 126.042999 10.0 126.995796 13.0 128.034607 85.0 129.037994 67.0 130.086395 60.0 131.089905 57.0 135.044205 86.0 137.059998 459.0 138.063797 45.0 142.965195 12.0 144.981003 14.0 154.990906 11.0 164.926193 13.0 172.976196 31.0 180.065903 28.0 181.050095 999.0 182.053497 94.0 187.977798 35.0 201.994202 12.0 214.985992 12.0 260.132996 25.0 261.007385 996.0 261.131897 11.0 262.010712 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334733 PEPMASS=567.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 415.1064 Da; putative annotation: N/A; putative formula: C25H21NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:4156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334733 SCANS=13194 63.962002 10.0 77.965302 22.0 79.981003 13.0 91.042702 14.0 92.034599 13.0 92.050499 999.0 93.0345 20.0 107.037697 11.0 116.050499 24.0 134.061096 745.0 135.045303 23.0 211.761703 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334734 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 12.413 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S099:scan:4555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334734 SCANS=13195 99.999199 12.0 108.024002 64.0 110.028801 51.0 113.030098 78.0 119.050797 54.0 121.029297 54.0 126.037102 41.0 127.0495 41.0 134.0392 57.0 163.040604 94.0 165.054092 47.0 173.093796 16.0 177.025803 33.0 180.069504 310.0 181.050705 58.0 191.080902 160.0 193.049896 102.0 202.996597 17.0 211.057693 106.0 216.069595 179.0 216.083893 107.0 227.121201 74.0 233.092606 168.0 245.013199 38.0 249.102493 58.0 251.991699 58.0 260.055206 118.0 261.053406 30.0 270.108887 20.0 277.082001 999.0 278.078888 103.0 279.099915 41.0 284.029388 123.0 284.124207 62.0 285.053192 41.0 285.110809 371.0 288.104889 42.0 288.14209 62.0 289.056488 21.0 289.129791 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334735 PEPMASS=653.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 564.4028 Da; putative annotation: N/A; putative formula: C28H53N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097064_n:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334735 SCANS=13196 58.006901 103.0 59.012402 999.0 63.931599 113.0 71.012199 436.0 72.9916 547.0 75.007103 129.0 76.720901 114.0 85.027901 147.0 89.022903 568.0 101.023003 976.0 112.983902 280.0 113.0233 243.0 119.0336 283.0 121.028 250.0 125.0961 439.0 152.995102 146.0 179.054596 262.0 187.097 477.0 193.414307 120.0 197.190399 249.0 223.5056 121.0 316.636688 149.0 325.619995 137.0 351.235901 136.0 653.448914 997.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334736 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 244.1309 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334736 SCANS=13197 55.018101 29.0 57.033901 27.0 58.005299 44.0 59.013199 241.0 61.041599 13.0 69.034203 15.0 71.013397 725.0 72.992699 80.0 73.028999 78.0 75.008598 12.0 81.034203 136.0 81.403397 12.0 83.013397 62.0 83.049896 999.0 85.029099 213.0 87.008698 63.0 89.0242 476.0 93.0345 90.0 95.013802 49.0 97.029404 18.0 99.008698 50.0 101.024399 486.0 109.029602 156.0 111.045097 46.0 113.024399 255.0 117.033997 21.0 119.035004 195.0 121.029503 477.0 123.045197 736.0 125.024399 40.0 131.035004 34.0 135.045105 41.0 137.024399 269.0 143.034897 74.0 145.029602 78.0 149.045593 25.0 155.034897 381.0 159.029404 25.0 161.045502 218.0 163.860703 13.0 179.056107 446.0 215.432602 14.0 221.066803 118.0 261.132385 20.0 317.087189 18.0 396.909302 14.0 405.028992 17.0 417.345215 15.0 423.129211 214.0 423.185608 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334737 PEPMASS=205.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.0692 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334737 SCANS=13198 118.031303 32.0 119.050201 11.0 120.045403 57.0 132.0448 38.0 134.024307 10.0 134.060501 80.0 136.055405 21.0 144.0448 86.0 146.566895 18.0 147.032501 307.0 151.075806 46.0 160.039993 186.0 161.043594 13.0 161.552505 11.0 162.056 999.0 188.037094 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334738 PEPMASS=575.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 72.0282 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334738 SCANS=13199 50.843899 313.0 54.219398 366.0 59.0121 999.0 71.012199 898.0 75.179398 371.0 76.750504 433.0 89.022598 726.0 101.0233 470.0 103.002403 412.0 104.958702 361.0 105.574898 422.0 113.022003 377.0 128.557297 399.0 129.461899 388.0 195.547302 385.0 272.751892 401.0 344.459015 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334739 PEPMASS=679.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 338.1242 Da; putative annotation: N/A; putative formula: C23H18N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334739 SCANS=13200 83.049896 41.0 85.029198 175.0 87.008202 26.0 89.0242 600.0 95.013802 54.0 99.045303 32.0 101.0242 409.0 109.0298 24.0 112.693298 28.0 113.024498 819.0 115.379303 22.0 118.966499 34.0 119.034897 290.0 125.024399 398.0 127.040497 239.0 131.035095 49.0 132.965393 25.0 139.270401 27.0 140.663605 22.0 143.035202 157.0 145.050598 151.0 146.962006 31.0 150.314301 29.0 157.074203 24.0 161.045395 414.0 174.956696 142.0 179.056396 999.0 179.071198 45.0 221.066696 390.0 284.302887 28.0 305.020111 106.0 305.088989 235.0 323.099091 311.0 341.109192 217.0 383.120697 412.0 529.178772 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334740 PEPMASS=567.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 386.1948 Da; putative annotation: N/A; putative formula: C20H34O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334740 SCANS=13201 55.6385 82.0 58.192799 80.0 59.0126 438.0 71.012398 286.0 73.028198 91.0 89.017799 79.0 89.023102 146.0 94.307602 67.0 95.049301 80.0 99.008003 90.0 101.023399 190.0 112.25 84.0 180.245605 86.0 181.070297 345.0 197.421494 79.0 223.061295 80.0 254.217499 86.0 274.205292 81.0 289.881012 88.0 365.038788 87.0 389.216187 95.0 403.123505 328.0 521.260986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334741 PEPMASS=1001.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 838.4735 Da; putative annotation: N/A; putative formula: C46H62N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:3414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334741 SCANS=13202 71.012802 230.0 72.992203 26.0 73.028503 145.0 78.917999 27.0 79.015701 25.0 80.963898 29.0 83.012802 56.0 85.028503 89.0 85.999901 32.0 87.007797 98.0 87.044098 51.0 89.023399 271.0 95.012901 91.0 96.959 29.0 99.007698 149.0 101.023399 532.0 103.0392 193.0 111.007896 187.0 113.023499 77.0 115.039299 134.0 119.034302 158.0 126.903603 36.0 131.034195 184.0 133.165894 24.0 139.002899 311.0 143.034302 238.0 145.050003 90.0 157.613403 26.0 163.060593 860.0 163.076294 36.0 171.0289 74.0 205.071396 527.0 208.781006 25.0 221.449402 25.0 221.470795 105.0 247.082794 244.0 325.114502 49.0 407.3367 43.0 409.348114 86.0 425.346405 34.0 433.435486 28.0 437.343597 143.0 457.369293 999.0 501.358185 213.0 579.368225 31.0 611.394714 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334742 PEPMASS=619.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 144.0438 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096873_n:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334742 SCANS=13203 56.068802 197.0 57.0331 502.0 59.012299 998.0 71.012398 288.0 71.369598 216.0 73.028 465.0 81.971397 215.0 83.048897 500.0 83.435501 212.0 89.023102 777.0 99.0438 344.0 101.023102 597.0 113.023201 383.0 120.185303 220.0 125.023499 264.0 161.044907 999.0 166.716797 203.0 179.055496 523.0 189.091705 872.0 197.044205 241.0 295.134796 950.0 309.066711 261.0 323.099609 473.0 352.074097 241.0 419.940094 249.0 505.655396 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334743 PEPMASS=639.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 464.3872 Da; putative annotation: N/A; putative formula: C29H52O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334743 SCANS=13204 57.0331 42.0 59.012402 368.0 69.747597 24.0 71.012398 234.0 72.991501 43.0 73.028 37.0 75.007301 321.0 85.028 566.0 87.007202 112.0 89.022903 74.0 95.012398 167.0 99.007401 211.0 103.002197 101.0 113.023102 999.0 115.002296 72.0 117.017899 97.0 121.028198 23.0 125.095901 189.0 129.017899 75.0 129.090805 32.0 150.067398 478.0 154.857407 25.0 157.012894 44.0 169.085403 33.0 171.101395 71.0 175.024002 173.0 179.106995 127.0 187.096695 108.0 225.113297 42.0 261.134186 49.0 265.147095 34.0 311.169098 30.0 315.250488 28.0 315.723206 27.0 448.357513 120.0 462.372314 164.0 463.380005 464.0 597.652405 29.0 639.306824 40.0 639.411926 774.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334744 PEPMASS=507.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096935_n:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334744 SCANS=13205 54.937801 148.0 57.494598 148.0 59.012299 791.0 71.012299 810.0 71.505699 181.0 74.055099 177.0 78.328201 155.0 85.028198 357.0 87.007202 264.0 87.545502 183.0 89.022903 999.0 90.046799 166.0 99.007202 390.0 101.023003 564.0 111.545601 188.0 113.023201 972.0 115.677597 173.0 125.023499 282.0 131.070404 788.0 143.033905 361.0 185.389893 180.0 205.847794 194.0 281.688904 208.0 323.098694 205.0 326.586304 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334745 PEPMASS=509.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 342.0951 Da; putative annotation: N/A; putative formula: C15H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334745 SCANS=13206 59.012402 372.0 71.012398 162.0 73.027901 62.0 83.012199 32.0 85.027901 35.0 87.007103 16.0 89.023003 62.0 96.958504 37.0 97.027802 21.0 99.007301 30.0 101.022903 140.0 108.020302 80.0 113.023003 87.0 121.027901 16.0 123.043701 120.0 124.015602 19.0 125.023598 17.0 137.022797 55.0 138.030899 17.0 139.038803 50.0 143.033096 16.0 152.0103 211.0 152.046799 55.0 153.018097 21.0 153.054504 69.0 159.029007 27.0 161.044495 107.0 166.025803 100.0 167.033905 999.0 167.070404 110.0 174.955307 21.0 181.013397 61.0 181.0495 187.0 182.0215 126.0 183.0289 356.0 196.037292 16.0 197.044601 342.0 225.039307 22.0 261.043488 32.0 269.046814 16.0 321.06601 25.0 326.065704 46.0 327.072296 353.0 331.175903 97.0 341.087708 265.0 381.08551 56.0 441.107086 130.0 449.113312 20.0 463.218811 205.0 509.135193 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334746 PEPMASS=349.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 170.1305 Da; putative annotation: 10-Hydroxydecanoic acid; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN24c:scan:7381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334746 SCANS=13207 58.004501 16.0 59.012199 175.0 71.012199 198.0 72.991501 33.0 73.027901 12.0 83.012497 13.0 85.027901 38.0 87.007004 35.0 89.022697 219.0 92.190903 22.0 95.012299 21.0 96.958298 48.0 100.002502 18.0 101.022797 232.0 101.029602 12.0 113.022797 120.0 116.049202 10.0 119.033699 125.0 119.048599 175.0 130.517593 12.0 141.126999 192.0 142.064697 54.0 143.032806 10.0 145.028107 138.0 155.142303 12.0 157.0755 14.0 169.122101 99.0 171.138 13.0 183.138504 42.0 186.054993 66.0 187.132797 999.0 203.081497 23.0 229.061493 50.0 229.1436 36.0 336.242615 11.0 344.699188 12.0 349.060913 77.0 349.186401 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334747 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334747 SCANS=13208 43.015301 91.0 55.020599 78.0 57.034 78.0 59.0112 999.0 59.604301 78.0 60.691002 78.0 61.990898 78.0 62.981899 78.0 65.015701 78.0 65.996201 78.0 68.999199 78.0 70.806396 78.0 71.008698 272.0 73.031502 91.0 75.019402 78.0 77.004303 78.0 83.010902 91.0 85.0308 181.0 89.018799 181.0 95.014503 91.0 96.961502 78.0 99.010597 91.0 101.0205 181.0 107.062103 78.0 108.038696 78.0 111.359398 78.0 113.022102 181.0 119.016197 91.0 131.053696 78.0 137.013306 78.0 149.026199 78.0 158.955307 78.0 161.045898 78.0 182.093597 91.0 186.069199 78.0 186.900299 78.0 198.901306 78.0 207.066406 78.0 208.056503 78.0 219.045303 78.0 221.052902 91.0 224.082596 78.0 237.036804 78.0 237.210007 78.0 238.0289 78.0 245.997894 78.0 263.060699 78.0 280.408386 78.0 280.954712 91.0 281.230286 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334748 PEPMASS=1217.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,9.xi.,16.beta.)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[.beta.-D-glucopyranosyl-(1->6)-.beta.-D-glucopyranosyl-(1->3)]-.alpha.-L-arabinopyranoside (delta mass: 144.0423 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334748 SCANS=13209 54.414001 26.0 55.017502 34.0 57.033199 66.0 59.009602 51.0 59.012501 731.0 68.146797 29.0 69.033401 31.0 70.133003 24.0 71.012497 929.0 72.991997 49.0 73.028099 206.0 81.033302 49.0 83.012604 113.0 85.023102 37.0 85.028099 724.0 87.007599 236.0 89.023102 690.0 94.713898 27.0 95.012604 75.0 97.028099 121.0 99.007401 101.0 99.043999 32.0 101.023102 579.0 108.020699 36.0 109.028503 82.0 110.2341 28.0 111.007599 52.0 112.103996 31.0 113.023201 999.0 119.033897 64.0 125.023003 133.0 127.038803 218.0 129.0177 29.0 131.033905 620.0 143.034103 203.0 145.049393 98.0 149.044205 80.0 161.0448 51.0 165.994995 33.0 191.055603 86.0 203.056198 66.0 215.055603 38.0 264.379913 28.0 283.794586 32.0 333.345215 32.0 334.326294 30.0 471.349487 124.0 1012.640381 39.0 1101.451172 38.0 1117.692017 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334749 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 310.1417 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H7:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334749 SCANS=13210 59.0131 748.0 71.013199 822.0 72.682297 159.0 73.028801 264.0 85.028999 199.0 89.0242 999.0 99.0084 311.0 101.024399 678.0 109.029503 161.0 111.2202 171.0 113.024101 154.0 113.477699 148.0 125.024399 444.0 125.096703 226.0 152.669495 176.0 163.302902 149.0 163.958496 148.0 165.092194 650.0 169.087006 643.0 192.640701 167.0 233.066895 394.0 245.081497 306.0 289.072113 690.0 293.089508 250.0 309.4104 165.0 327.146515 584.0 459.185913 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334750 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 284.0899 Da; putative annotation: 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334750 SCANS=13211 57.033199 26.0 81.033096 53.0 83.012398 86.0 109.028198 61.0 112.9842 22.0 123.0439 334.0 124.047096 18.0 125.023201 335.0 126.026299 19.0 135.043701 28.0 149.022995 17.0 151.003098 17.0 167.033997 999.0 168.037399 81.0 179.034103 25.0 187.038895 13.0 191.034302 15.0 227.071106 11.0 245.081207 23.0 271.061493 46.0 289.071899 659.0 290.075714 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334751 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 174.0532 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334751 SCANS=13212 50.697102 47.0 53.761101 52.0 53.768398 49.0 56.4366 44.0 59.0126 698.0 61.987202 72.0 71.012604 616.0 72.991898 94.0 73.028198 276.0 77.469398 44.0 80.445999 56.0 83.012802 117.0 85.028297 406.0 86.617104 59.0 87.682701 48.0 89.0233 532.0 99.007698 59.0 99.044098 65.0 101.0233 999.0 103.002602 58.0 109.028297 55.0 113.023201 418.0 119.033897 125.0 127.0392 150.0 129.018799 76.0 131.034195 85.0 143.033905 84.0 145.049606 122.0 161.044998 201.0 163.060593 201.0 170.6745 54.0 179.055603 86.0 193.035202 85.0 193.071304 519.0 216.8983 316.0 216.911606 613.0 285.391113 50.0 301.104004 68.0 301.710602 67.0 309.118591 308.0 355.125305 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334752 PEPMASS=313.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 142.9989 Da; putative annotation: N/A; putative formula: C4H5N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Pooled_Urine_14_NEG:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334752 SCANS=13213 55.029301 51.0 55.029701 69.0 55.029999 57.0 55.030399 33.0 60.007401 62.0 60.0079 161.0 60.008301 270.0 60.008701 337.0 60.009201 252.0 60.009602 142.0 60.010101 39.0 93.033401 52.0 93.034302 82.0 93.035103 85.0 93.036003 55.0 110.989502 33.0 110.990601 48.0 110.991699 44.0 111.995499 71.0 111.996696 219.0 111.997803 379.0 111.998901 499.0 112.0 393.0 112.001099 231.0 112.002296 79.0 116.0429 42.0 116.044098 139.0 116.045303 254.0 116.046501 354.0 116.047699 299.0 116.048897 179.0 116.050003 69.0 137.022995 37.0 137.024506 40.0 142.056198 37.0 142.057907 147.0 142.059494 368.0 142.061096 608.0 142.062698 702.0 142.064301 496.0 142.065903 270.0 142.067505 85.0 170.058304 130.0 170.060394 422.0 170.0625 745.0 170.064606 999.0 170.066696 807.0 170.068802 480.0 170.070908 177.0 170.072998 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334753 PEPMASS=427.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 248.0896 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334753 SCANS=13214 52.636101 79.0 59.013599 178.0 61.595402 73.0 63.376598 82.0 71.013702 168.0 73.029404 97.0 78.949898 80.0 89.024399 553.0 101.0243 451.0 113.0243 301.0 119.035103 253.0 132.7332 99.0 136.072205 113.0 143.035004 213.0 144.811905 91.0 161.045593 680.0 179.056 575.0 182.398193 110.0 192.598495 101.0 221.066605 999.0 256.384399 99.0 263.077515 257.0 281.087891 101.0 427.145386 731.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334754 PEPMASS=362.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 181.0634 Da; putative annotation: N/A; putative formula: C3H11N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D105_NEG:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334754 SCANS=13215 50.320999 11.0 54.6404 15.0 56.0695 12.0 59.255501 11.0 65.671204 11.0 66.246002 13.0 70.086502 12.0 71.013496 93.0 72.008598 36.0 72.016602 24.0 73.017601 28.0 74.024101 13.0 80.463997 13.0 89.024002 114.0 90.027298 31.0 91.028099 25.0 93.034103 42.0 94.037804 12.0 101.024002 86.0 102.027298 14.0 113.024002 61.0 114.027 13.0 115.028099 22.0 119.0345 47.0 119.049896 146.0 120.052902 51.0 121.038696 22.0 121.056602 18.0 125.625603 11.0 129.387299 13.0 134.306396 13.0 136.076004 17.0 138.055603 16.0 139.025803 16.0 150.473206 15.0 156.822296 12.0 163.039597 187.0 164.042999 87.0 165.044205 106.0 173.472198 23.0 179.636597 13.0 180.066193 999.0 181.061996 21.0 181.069595 498.0 182.031296 19.0 182.071198 549.0 234.104599 21.0 245.198807 12.0 264.879486 14.0 362.115692 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334755 PEPMASS=541.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 196.0723 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:8255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334755 SCANS=13216 52.969101 15.0 57.033798 21.0 58.246601 15.0 59.825298 15.0 64.555702 17.0 65.839401 15.0 68.6259 15.0 78.057602 16.0 91.914597 20.0 104.2155 18.0 109.029198 23.0 112.1632 18.0 121.029404 78.0 125.0243 40.0 131.412506 18.0 135.384705 18.0 147.357605 17.0 150.050903 14.0 150.055893 999.0 151.059097 137.0 165.055496 537.0 166.059097 60.0 169.014099 47.0 179.071198 266.0 180.074707 36.0 187.0383 21.0 193.910995 21.0 194.045807 282.0 195.0495 80.0 195.063705 95.0 201.052902 81.0 255.513702 19.0 307.707489 18.0 345.134399 213.0 346.138885 50.0 355.118896 19.0 367.116302 162.0 368.119812 36.0 497.077698 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334756 PEPMASS=340.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 81.972 Da; putative annotation: N/A; putative formula: C2H-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:58 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334756 SCANS=13217 78.9599 531.0 80.963097 179.0 96.970497 999.0 98.974297 487.0 98.987999 54.0 152.984802 45.0 158.927307 160.0 160.928604 69.0 168.994095 59.0 176.931 96.0 176.939697 48.0 178.948502 109.0 222.998795 108.0 241.013306 197.0 243.010895 537.0 340.997986 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334757 PEPMASS=449.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 256.2471 Da; putative annotation: N/A; putative formula: C11H28N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:7214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334757 SCANS=13218 65.001999 11.0 67.0177 22.0 79.017601 10.0 89.038399 10.0 95.049103 16.0 96.779404 18.0 119.048798 15.0 132.020599 36.0 133.028198 285.0 147.044006 25.0 160.015503 174.0 175.039093 239.0 177.018295 13.0 178.026703 10.0 193.049896 999.0 219.029694 37.0 255.232895 285.0 449.291992 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334758 PEPMASS=1437.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1244.6089 Da; putative annotation: N/A; putative formula: C61H80N16O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334758 SCANS=13219 72.994797 23.0 85.029701 57.0 89.025002 81.0 101.025803 130.0 103.004402 112.0 112.857597 11.0 113.024498 384.0 115.004204 30.0 129.026703 26.0 131.034103 104.0 133.014008 92.0 157.015305 53.0 163.023499 62.0 175.026199 46.0 193.0354 999.0 194.043396 41.0 196.999207 12.0 221.076401 11.0 439.322693 28.0 501.326385 20.0 677.341003 12.0 1165.500854 11.0 1261.581665 28.0 1435.608643 14.0 1436.633057 11.0 1437.621094 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334759 PEPMASS=1129.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381001-01_C32H41NO11_ (delta mass: 515.2476 Da; putative annotation: N/A; putative formula: C36H29N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8270:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334759 SCANS=13220 205.082703 14.0 219.095505 14.0 219.263504 11.0 231.052002 22.0 262.064697 10.0 273.006012 12.0 364.192902 18.0 382.200897 25.0 390.210205 14.0 400.204193 27.0 408.218109 21.0 414.226196 12.0 424.253906 17.0 442.258606 52.0 450.232605 36.0 452.239288 10.0 468.244385 126.0 469.24469 23.0 470.254791 50.0 484.271301 12.0 486.249115 221.0 487.243286 11.0 510.251587 40.0 514.239929 130.0 515.252502 24.0 528.264709 186.0 529.263428 31.0 552.258728 26.0 570.270996 240.0 571.279785 47.0 614.26593 999.0 614.765686 14.0 615.268616 149.0 616.270081 22.0 654.241882 10.0 839.058472 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334760 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 71.0371 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334760 SCANS=13221 51.5588 207.0 52.918701 150.0 53.847198 203.0 57.142502 204.0 57.6306 173.0 59.0135 530.0 59.372799 163.0 71.009697 205.0 71.013496 611.0 72.0485 215.0 72.9925 239.0 75.6409 209.0 85.029099 950.0 89.023903 680.0 92.686203 196.0 101.0242 999.0 113.024101 486.0 113.322701 225.0 131.034805 586.0 189.6474 233.0 192.966507 618.0 203.055695 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334761 PEPMASS=513.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 334.136 Da; putative annotation: N/A; putative formula: C25H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D2_swab_blank_170406192848:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334761 SCANS=13222 57.033798 315.0 59.013199 835.0 61.786098 47.0 65.508102 48.0 66.642097 52.0 68.994904 469.0 71.012901 464.0 73.029099 98.0 73.735001 55.0 76.017799 50.0 83.013397 54.0 83.0457 50.0 83.050102 455.0 85.028702 213.0 89.0242 552.0 93.195 52.0 93.253998 50.0 97.065598 73.0 99.044701 357.0 101.0242 368.0 111.045998 75.0 112.985703 848.0 113.024498 208.0 113.060997 66.0 119.034698 323.0 123.008202 87.0 123.044403 124.0 125.024101 234.0 130.992401 113.0 135.881897 60.0 137.024902 52.0 143.035004 72.0 150.031693 57.0 161.046204 80.0 165.054703 72.0 167.035507 191.0 179.057495 208.0 189.091507 536.0 209.044098 83.0 295.132202 906.0 295.161804 78.0 313.144501 68.0 315.162109 306.0 317.102509 94.0 428.689209 67.0 450.402405 61.0 475.200012 368.0 477.209412 999.0 513.19043 76.0 513.267578 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334762 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334762 SCANS=13223 51.289501 53.0 51.332802 49.0 55.621399 59.0 57.033699 72.0 59.0131 285.0 68.598099 55.0 71.013397 999.0 73.028999 324.0 83.013199 77.0 85.029198 353.0 87.008698 152.0 89.0242 100.0 93.3564 62.0 95.013802 72.0 95.813797 68.0 98.9832 56.0 99.008499 140.0 99.044899 86.0 101.024498 859.0 113.0243 532.0 119.049301 56.0 159.030197 132.0 161.0457 381.0 225.148102 72.0 234.973404 131.0 235.062805 101.0 235.082901 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334763 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Umbelliferone - 20eV (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SerumSRM909c:scan:3419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334763 SCANS=13224 63.505001 49.0 66.313599 45.0 117.034302 159.0 132.045502 209.0 134.024994 200.0 160.040604 233.0 161.024307 999.0 162.019501 257.0 176.035095 745.0 176.048798 64.0 204.030197 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334764 PEPMASS=661.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 482.2356 Da; putative annotation: N/A; putative formula: C34H30N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334764 SCANS=13225 51.592201 119.0 52.722198 105.0 59.013302 999.0 71.013298 473.0 77.912598 142.0 85.029198 226.0 89.0242 598.0 101.024498 734.0 113.0243 332.0 119.035202 186.0 179.055603 244.0 193.089005 158.0 221.067307 335.0 336.5159 151.0 347.491699 171.0 440.114685 172.0 493.989685 170.0 615.288025 935.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334765 PEPMASS=491.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Protocatechuic acid; LC-tDDA; CE30 (delta mass: 338.2235 Da; putative annotation: N/A; putative formula: C17H31N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_52:scan:44615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334765 SCANS=13226 355.224213 351.0 391.246094 204.0 401.204803 602.0 401.246185 710.0 401.252594 347.0 401.937103 185.0 403.237793 301.0 404.633209 100.0 417.242096 328.0 417.2453 463.0 417.998596 262.0 418.248688 366.0 419.233887 501.0 419.240387 679.0 422.016602 262.0 429.224396 239.0 444.238098 297.0 445.216492 644.0 445.223206 320.0 445.229889 351.0 445.23999 467.0 445.642395 139.0 446.226105 401.0 446.226105 513.0 446.246307 656.0 447.230194 498.0 447.233612 228.0 447.233612 995.0 447.236908 999.0 447.240295 355.0 447.263794 351.0 448.299286 150.0 455.235504 721.0 472.287506 586.0 490.247192 197.0 490.28241 174.0 491.236206 432.0 491.239807 228.0 491.239807 278.0 491.243286 309.0 491.243286 447.0 491.246796 636.0 491.250305 501.0 491.253815 270.0 491.260895 571.0 491.598999 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334766 PEPMASS=492.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 317.2176 Da; putative annotation: N/A; putative formula: C12H27N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334766 SCANS=13227 55.026402 131.0 57.034801 111.0 59.013901 552.0 71.014198 240.0 75.009003 323.0 85.029701 558.0 87.008904 159.0 95.013702 166.0 99.009102 279.0 103.004097 105.0 113.024597 999.0 113.034897 100.0 117.019402 98.0 150.069 613.0 163.077103 884.0 175.025696 402.0 227.106201 114.0 269.350189 91.0 275.202393 284.0 318.184296 280.0 319.191986 848.0 320.191986 102.0 482.909088 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334767 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A5M_Neg_MS2_rep1:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334767 SCANS=13228 59.013802 600.0 71.013802 237.0 72.993103 71.0 73.029503 120.0 75.008698 89.0 80.965103 108.0 83.013802 55.0 85.029503 218.0 87.008698 156.0 89.024399 256.0 96.960098 63.0 97.029503 58.0 101.024399 225.0 103.0401 106.0 108.045403 57.0 111.008904 99.0 112.040604 48.0 113.0243 147.0 131.035095 91.0 145.050705 62.0 159.081497 64.0 163.061203 285.0 174.9561 58.0 177.055603 55.0 177.076797 176.0 177.103394 70.0 178.087097 134.0 178.977905 70.0 201.070908 450.0 202.078796 999.0 203.081299 125.0 203.087097 169.0 221.093002 115.0 221.1297 104.0 222.077301 61.0 222.113693 54.0 247.108994 116.0 263.1138 76.0 265.072113 118.0 265.082489 119.0 265.108887 53.0 265.119385 321.0 291.098694 98.0 309.062408 182.0 309.073212 117.0 309.082886 93.0 309.098114 218.0 309.109314 889.0 309.119385 554.0 309.144501 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334768 PEPMASS=821.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:7007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334768 SCANS=13229 54.3554 61.0 54.814602 66.0 69.793503 55.0 69.914001 73.0 70.959503 63.0 72.612396 67.0 73.643402 70.0 74.301903 64.0 74.864502 58.0 94.943604 69.0 104.945099 68.0 125.024597 105.0 149.917603 78.0 163.039902 134.0 169.014206 999.0 177.694504 74.0 191.035599 94.0 208.898499 71.0 211.024704 192.0 235.024597 84.0 237.119095 84.0 257.852386 77.0 271.045502 672.0 300.99881 152.0 312.738586 78.0 313.056702 121.0 331.068512 90.0 371.668304 68.0 449.811615 80.0 467.186493 90.0 479.989014 74.0 483.077698 417.0 484.081604 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334769 PEPMASS=237.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 102.024 Da; putative annotation: N/A; putative formula: C4H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-03:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334769 SCANS=13230 66.034103 50.0 72.0448 41.0 72.992401 91.0 73.011101 169.0 80.964699 45.0 87.0084 96.0 87.027 47.0 88.039902 46.0 90.985497 78.0 94.029602 60.0 99.008499 41.0 105.001404 51.0 105.037804 97.0 108.045403 56.0 109.029503 58.0 109.040604 124.0 110.024597 74.0 120.996399 204.0 123.045197 58.0 123.056396 120.0 128.035294 168.0 129.019302 54.0 133.065796 47.0 135.0121 999.0 136.015701 59.0 147.045197 45.0 149.027802 233.0 149.060806 49.0 150.056 46.0 151.040207 55.0 151.076401 55.0 164.038696 111.0 164.071594 98.0 165.056 43.0 174.056 46.0 175.044006 62.0 176.035507 53.0 177.055801 120.0 192.066605 208.0 193.050598 104.0 193.070206 55.0 194.068298 193.0 194.082001 100.0 195.066101 72.0 209.082108 46.0 221.045593 60.0 236.056702 70.0 237.0439 542.0 237.076996 92.0 237.088303 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334770 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 180.0058 Da; putative annotation: N/A; putative formula: C8H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:6939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334770 SCANS=13231 71.013298 33.0 85.029198 38.0 91.913803 27.0 93.034401 83.0 107.148598 12.0 111.041801 13.0 111.045197 46.0 125.024498 19.0 135.045197 315.0 136.048706 37.0 137.024597 45.0 145.029602 16.0 155.035202 55.0 161.024506 34.0 165.019302 20.0 172.848404 13.0 173.034393 15.0 173.045502 999.0 174.048492 64.0 176.011398 16.0 177.019806 12.0 179.026993 26.0 179.035004 621.0 180.038605 75.0 190.027603 17.0 191.019897 20.0 191.047501 15.0 191.056107 386.0 192.059296 23.0 201.019608 37.0 203.071701 16.0 217.014099 463.0 217.024902 16.0 218.016495 63.0 219.029495 15.0 232.848206 12.0 233.045593 16.0 235.024902 35.0 245.009094 215.0 246.013199 31.0 247.024796 15.0 249.040405 187.0 250.0439 26.0 277.035187 406.0 278.039398 68.0 309.061707 193.0 310.065308 34.0 333.841003 13.0 353.051514 21.0 353.087799 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334771 PEPMASS=461.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 120.0111 Da; putative annotation: N/A; putative formula: C9N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334771 SCANS=13232 71.012604 459.0 72.0159 27.0 72.991798 37.0 73.028297 96.0 83.012604 60.0 85.028297 313.0 86.031502 16.0 87.007599 27.0 87.043999 87.0 89.023201 252.0 93.033501 61.0 95.012604 49.0 97.028297 20.0 99.007698 87.0 101.023201 395.0 102.026703 21.0 111.0075 36.0 113.0233 501.0 114.026604 46.0 119.033798 116.0 121.028198 37.0 125.0233 78.0 129.018402 55.0 137.023407 381.0 138.026703 40.0 143.033997 32.0 153.018494 31.0 159.029297 49.0 161.0448 196.0 165.127594 94.0 167.034103 49.0 168.005402 89.0 179.054993 20.0 183.138397 999.0 209.118195 70.0 223.134094 24.0 225.113205 36.0 227.128494 146.0 253.051804 41.0 253.092697 121.0 300.027191 48.0 301.035706 23.0 301.072388 16.0 315.071991 21.0 343.212585 25.0 399.239685 17.0 415.103088 16.0 417.250885 22.0 446.087494 26.0 461.108887 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334772 PEPMASS=416.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 255.1044 Da; putative annotation: N/A; putative formula: C11H17N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334772 SCANS=13233 59.0126 243.0 61.987099 999.0 71.012604 969.0 72.991699 68.0 73.028297 259.0 75.007401 123.0 83.012604 164.0 85.028297 539.0 87.0075 93.0 87.055199 74.0 89.0233 271.0 95.012497 85.0 99.007797 197.0 99.9245 70.0 101.0233 992.0 103.9188 74.0 113.0233 758.0 114.026199 137.0 119.034302 52.0 119.049004 99.0 125.023201 84.0 127.050003 69.0 128.034195 918.0 143.0336 82.0 145.028503 88.0 157.061096 703.0 159.028503 109.0 159.076401 88.0 161.044601 473.0 163.039307 315.0 164.043198 250.0 174.022202 290.0 179.044998 124.0 191.049194 80.0 196.072205 276.0 224.103302 80.0 249.061996 194.0 250.065002 185.0 251.065903 92.0 252.043304 205.0 253.047897 88.0 267.072601 466.0 268.071808 403.0 269.076813 309.0 269.103485 169.0 286.104614 453.0 320.092499 373.0 352.061798 119.0 370.07309 107.0 415.103607 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334773 PEPMASS=561.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.1218 Da; putative annotation: N/A; putative formula: C14H24O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334773 SCANS=13234 55.017601 35.0 55.713402 30.0 56.115101 30.0 59.0126 188.0 68.855202 73.0 69.033203 39.0 71.012497 397.0 73.028099 344.0 81.033203 40.0 81.451302 27.0 83.012497 116.0 85.028198 196.0 87.0075 75.0 89.023003 75.0 96.886299 31.0 97.028099 291.0 101.023201 499.0 108.440903 28.0 113.023201 259.0 115.038696 61.0 125.0233 414.0 127.038902 51.0 131.034103 48.0 139.038803 31.0 143.033997 90.0 147.951904 30.0 161.044601 999.0 203.055496 61.0 245.065903 76.0 275.077911 133.0 293.088013 386.0 335.098511 94.0 353.109009 435.0 395.119812 304.0 455.138397 183.0 515.161682 483.0 518.588989 29.0 518.867371 33.0 552.052979 33.0 561.166687 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334774 PEPMASS=461.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 310.0902 Da; putative annotation: N/A; putative formula: C16H16N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334774 SCANS=13235 59.012501 148.0 59.769699 28.0 68.315399 86.0 69.032799 25.0 71.012497 546.0 72.991898 30.0 73.028 208.0 78.224899 26.0 83.012703 122.0 84.638496 26.0 85.028 58.0 87.007401 48.0 89.022903 149.0 93.068703 25.0 93.463501 25.0 96.914597 42.0 97.028503 191.0 99.044197 25.0 101.023102 369.0 113.023102 93.0 115.039101 50.0 125.023598 28.0 133.0495 306.0 143.0336 144.0 161.044601 999.0 168.527496 27.0 193.070602 33.0 253.093307 158.0 265.6492 29.0 295.10321 247.0 309.412292 26.0 334.688812 29.0 337.114105 40.0 355.124908 97.0 414.820892 27.0 415.145691 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334775 PEPMASS=363.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334775 SCANS=13236 56.059502 131.0 63.057701 134.0 65.165199 134.0 73.3657 131.0 73.717796 156.0 75.134697 163.0 83.049896 254.0 88.591003 152.0 93.034203 191.0 100.328499 155.0 100.745102 162.0 109.316803 161.0 109.368202 154.0 116.048897 158.0 130.983307 352.0 140.745804 150.0 141.352005 155.0 158.978394 999.0 188.949905 179.0 189.092194 233.0 211.297806 167.0 213.150299 161.0 218.830399 162.0 221.118607 233.0 226.965698 209.0 327.160492 298.0 335.570709 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334776 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334776 SCANS=13237 55.018101 17.0 57.033901 29.0 59.013199 46.0 59.622299 12.0 61.1777 10.0 71.013397 786.0 73.028999 204.0 83.013397 39.0 83.050003 14.0 85.029198 265.0 87.008499 35.0 89.0242 48.0 93.0345 999.0 95.013702 42.0 97.029404 20.0 99.008698 142.0 101.024399 396.0 108.710503 13.0 108.806999 18.0 113.024399 397.0 125.024101 33.0 143.035004 42.0 159.029907 131.0 161.045593 657.0 193.408401 12.0 211.042999 13.0 244.257797 12.0 244.699905 12.0 253.253494 16.0 255.026901 336.0 255.049301 98.0 255.088501 42.0 255.124207 248.0 255.153595 15.0 255.159897 12.0 255.233093 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334777 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334777 SCANS=13238 143.034103 54.0 149.044693 13.0 161.0448 101.0 161.059799 12.0 164.047394 13.0 165.054901 598.0 166.059204 18.0 173.544907 76.0 179.055298 533.0 179.071106 170.0 180.058899 14.0 196.037506 11.0 313.055511 19.0 315.123291 145.0 327.119995 75.0 329.123688 39.0 345.133911 999.0 346.13739 70.0 383.134491 444.0 383.190887 12.0 384.138397 29.0 401.14621 18.0 477.176605 57.0 479.247711 176.0 480.252502 14.0 489.176605 55.0 507.119385 13.0 507.18689 951.0 508.19101 89.0 517.016113 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334778 PEPMASS=940.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 469.2558 Da; putative annotation: N/A; putative formula: C19H40N3O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3322:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334778 SCANS=13239 83.4823 20.0 103.881599 14.0 137.024506 19.0 153.025299 28.0 166.030594 36.0 172.857407 24.0 181.006195 18.0 190.995407 28.0 191.035995 13.0 193.016006 84.0 194.025101 17.0 205.018295 27.0 206.025894 29.0 207.034805 431.0 221.375107 20.0 222.102402 34.0 223.157898 29.0 226.009705 20.0 249.086807 37.0 250.083694 27.0 255.139893 12.0 277.106812 27.0 292.679596 27.0 293.150208 18.0 323.242188 19.0 330.258514 29.0 352.240295 40.0 355.1539 34.0 383.191803 12.0 393.144012 16.0 395.148804 30.0 421.232391 20.0 437.240997 18.0 439.249908 48.0 440.237213 45.0 450.200592 13.0 453.227509 18.0 465.226715 108.0 466.235199 89.0 466.536102 26.0 467.246704 999.0 468.250092 886.0 469.255615 234.0 470.281891 64.0 471.282898 676.0 472.278595 140.0 473.265289 22.0 571.98761 20.0 797.469727 15.0 837.986206 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334779 PEPMASS=812.671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Diphysin (delta mass: 271.5568 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3213:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334779 SCANS=13240 125.028801 30.0 126.026901 18.0 145.025299 28.0 151.006805 13.0 161.026398 11.0 217.015793 127.0 218.019104 12.0 229.049896 941.0 230.053101 61.0 243.024994 57.0 243.635803 16.0 265.039703 23.0 268.661896 10.0 269.043793 91.0 270.046112 14.0 271.055298 12.0 280.629608 18.0 282.055389 11.0 283.057495 28.0 294.053986 14.0 305.079987 25.0 311.058411 21.0 321.044098 12.0 343.102112 25.0 344.108887 10.0 353.034912 56.0 371.085907 21.0 375.104706 14.0 403.08139 29.0 411.132599 12.0 415.083496 132.0 419.076508 31.0 446.187408 11.0 447.074097 399.0 448.076202 101.0 449.069611 10.0 453.117004 12.0 455.121796 20.0 497.118286 43.0 513.116577 10.0 516.128479 10.0 541.112305 999.0 541.74823 12.0 542.114197 306.0 543.123779 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334780 PEPMASS=609.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 316.1647 Da; putative annotation: N/A; putative formula: C15H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:7344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334780 SCANS=13241 71.012802 69.0 220.146393 358.0 221.154099 712.0 231.175201 39.0 236.104797 999.0 237.112793 15.0 258.086212 21.0 275.126404 49.0 275.164703 56.0 276.085693 10.0 293.17569 224.0 315.158112 26.0 387.178711 12.0 591.331482 12.0 609.340027 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334781 PEPMASS=288.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 113.9433 Da; putative annotation: N/A; putative formula: C3OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:6136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334781 SCANS=13242 57.033001 50.0 59.012402 476.0 66.3237 16.0 70.704201 14.0 71.012398 106.0 72.904099 14.0 72.991501 37.0 73.028 31.0 74.023201 21.0 75.007202 110.0 78.9571 21.0 79.789001 15.0 82.249603 15.0 85.027901 482.0 86.031097 17.0 87.007004 65.0 89.022598 61.0 95.012299 161.0 96.968002 27.0 99.007103 156.0 100.931999 23.0 103.002098 80.0 112.936302 681.0 113.022697 999.0 113.642097 20.0 115.001602 49.0 115.073402 15.0 115.9188 43.0 117.017799 79.0 121.130501 16.0 129.017303 67.0 130.942093 47.0 157.012405 25.0 174.9888 20.0 175.023193 197.0 206.896103 16.0 206.964905 26.0 207.965607 33.0 219.527603 46.0 244.908798 20.0 259.129211 20.0 288.897888 36.0 288.967407 111.0 289.164703 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334782 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 294.0736 Da; putative annotation: N/A; putative formula: C14H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run880:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334782 SCANS=13243 58.005299 57.0 59.013199 485.0 59.016201 29.0 66.736702 15.0 69.033997 60.0 71.013397 574.0 72.992699 172.0 73.028999 180.0 75.008202 17.0 79.018501 30.0 81.034302 47.0 83.013496 40.0 85.029198 175.0 87.008598 47.0 89.0242 424.0 95.013496 50.0 97.029297 80.0 99.008301 24.0 99.045403 16.0 101.024399 654.0 103.0401 525.0 107.014 59.0 109.029404 15.0 113.024498 37.0 119.035004 291.0 123.008499 37.0 123.144501 14.0 125.024498 643.0 127.040001 50.0 131.035294 22.0 135.008804 471.0 143.035004 88.0 145.050507 97.0 152.011505 35.0 153.019501 31.0 161.024704 38.0 163.061203 658.0 166.027298 31.0 167.035004 565.0 189.100906 14.0 200.978394 14.0 201.815002 14.0 205.072006 47.0 244.975296 22.0 247.082108 163.0 289.092285 33.0 307.103394 999.0 439.162903 69.0 443.11969 537.0 475.146088 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334783 PEPMASS=483.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 289.9625 Da; putative annotation: N/A; putative formula: C6H16OP6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334783 SCANS=13244 52.3815 15.0 57.755299 18.0 71.054901 18.0 76.132401 14.0 79.955902 40.0 82.662102 15.0 85.952698 15.0 91.792999 29.0 91.938599 17.0 96.958504 42.0 107.048897 60.0 112.210098 16.0 114.665497 18.0 120.654099 20.0 134.036301 105.0 149.059601 176.0 178.026001 209.0 185.574905 17.0 187.006393 145.0 193.049805 999.0 273.007812 146.0 303.413391 18.0 338.400208 17.0 483.006287 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334784 PEPMASS=657.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 478.2208 Da; putative annotation: N/A; putative formula: C28H35N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334784 SCANS=13245 57.0331 81.0 59.009499 26.0 59.012501 808.0 67.973198 24.0 68.441803 25.0 69.032997 26.0 71.012398 810.0 71.016403 24.0 72.373497 26.0 73.028 121.0 73.0327 37.0 83.0121 29.0 85.028 734.0 85.675598 25.0 87.007301 676.0 89.023003 380.0 89.890297 26.0 91.807198 25.0 95.012299 50.0 101.023102 158.0 103.038399 44.0 113.023102 999.0 115.002098 112.0 119.033302 59.0 131.034195 43.0 157.012802 89.0 158.167007 27.0 175.023804 119.0 211.593399 28.0 227.417099 28.0 301.181793 73.0 319.189301 66.0 410.429199 34.0 433.22171 479.0 477.212189 406.0 657.275696 943.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334785 PEPMASS=564.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 385.1732 Da; putative annotation: N/A; putative formula: C18H27NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334785 SCANS=13246 56.196701 13.0 57.219601 12.0 58.005299 30.0 59.0131 134.0 69.5784 13.0 71.013298 185.0 72.9925 25.0 79.209602 13.0 85.029198 31.0 89.024101 263.0 97.961304 15.0 101.024498 131.0 113.024101 78.0 115.040001 33.0 116.071701 999.0 119.034897 101.0 121.029297 49.0 122.084702 17.0 123.044998 83.0 125.023903 18.0 127.047699 16.0 152.124496 16.0 154.020599 14.0 161.045502 24.0 167.109299 16.0 179.055893 237.0 285.097992 603.0 306.093903 18.0 315.373993 16.0 323.098297 69.0 499.617096 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334786 PEPMASS=412.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 233.1416 Da; putative annotation: N/A; putative formula: C14H19NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C7:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334786 SCANS=13247 56.081299 256.0 56.513802 236.0 59.013199 886.0 71.013298 698.0 78.396004 230.0 85.029297 446.0 85.156898 236.0 89.024002 999.0 97.029503 302.0 113.024399 552.0 119.035202 574.0 145.667007 271.0 153.020004 318.0 161.048004 319.0 172.986603 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334787 PEPMASS=536.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 369.0671 Da; putative annotation: N/A; putative formula: C19H15NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334787 SCANS=13248 57.033001 19.0 61.9869 24.0 81.032997 34.0 83.012299 73.0 109.028099 33.0 112.984497 19.0 123.0439 293.0 124.047699 17.0 125.023102 308.0 126.026497 16.0 129.974503 13.0 135.0439 27.0 149.0233 15.0 151.002594 15.0 163.038895 10.0 167.033905 999.0 168.037292 70.0 179.0345 26.0 187.0392 10.0 191.034302 22.0 245.081696 24.0 271.061615 46.0 289.071808 767.0 290.075104 107.0 311.053406 53.0 313.070892 10.0 327.019104 16.0 345.029297 13.0 373.024902 42.0 374.051788 45.0 451.120911 16.0 489.073914 12.0 536.103271 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334788 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 166.9388 Da; putative annotation: N/A; putative formula: H-2N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:5277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334788 SCANS=13249 57.033199 75.0 58.028301 100.0 59.012501 999.0 71.012398 237.0 72.991699 128.0 73.028 106.0 75.007401 212.0 84.043999 64.0 85.028 430.0 86.0233 133.0 87.007202 171.0 87.0438 73.0 89.022697 189.0 94.028397 95.0 95.012398 116.0 99.0075 107.0 101.022903 87.0 108.044098 74.0 108.989502 77.0 113.023102 343.0 115.002502 55.0 117.017899 63.0 119.033699 263.0 121.039299 54.0 124.0392 93.0 128.033997 140.0 130.990997 52.0 133.049301 269.0 134.060303 159.0 141.015793 105.0 145.097 190.0 148.062103 269.0 152.070404 211.0 158.044601 413.0 161.044403 156.0 163.060196 234.0 173.0923 86.0 178.992004 50.0 181.047501 107.0 187.107895 146.0 195.003998 49.0 213.088501 52.0 216.989105 76.0 228.989197 102.0 240.988998 72.0 252.989807 68.0 253.119797 85.0 254.907196 50.0 266.987488 79.0 278.987701 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334789 PEPMASS=649.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.0408 Da; putative annotation: N/A; putative formula: C15H10N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334789 SCANS=13250 50.480701 56.0 52.0149 65.0 54.150902 63.0 54.8302 61.0 54.872101 56.0 56.2747 59.0 57.857601 57.0 58.796799 61.0 59.013302 113.0 62.483299 64.0 62.626598 60.0 62.841202 56.0 66.758598 58.0 67.0886 59.0 81.7472 69.0 89.0243 91.0 91.912102 94.0 91.914597 85.0 92.984802 78.0 101.3536 61.0 102.367897 58.0 109.741203 61.0 111.365196 74.0 114.412399 66.0 120.926598 66.0 121.029701 155.0 134.082596 84.0 169.013702 96.0 171.414597 78.0 172.183502 88.0 198.087494 70.0 203.071304 241.0 205.087006 219.0 260.935211 86.0 311.128815 999.0 312.132385 187.0 325.108795 179.0 344.257202 97.0 367.702515 90.0 439.535706 88.0 454.545288 74.0 455.093414 71.0 610.997192 84.0 626.294373 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334790 PEPMASS=606.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 279.0012 Da; putative annotation: N/A; putative formula: C11H5NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334790 SCANS=13251 58.387501 70.0 59.013199 149.0 63.2799 82.0 63.441002 69.0 76.387604 94.0 80.850899 76.0 83.049896 559.0 84.053299 113.0 89.024002 150.0 95.050003 79.0 96.142899 81.0 109.029602 131.0 121.029404 469.0 122.032898 176.0 145.706802 86.0 147.044907 233.0 163.113098 83.0 163.439804 89.0 164.302902 80.0 169.014008 178.0 174.564301 85.0 175.903107 78.0 177.354706 100.0 179.071594 137.0 205.086899 877.0 206.090302 551.0 207.0923 212.0 240.242599 91.0 245.579803 92.0 250.583694 89.0 257.349792 82.0 267.012299 84.0 289.058685 86.0 313.034912 742.0 318.810303 86.0 325.203094 126.0 325.237793 106.0 327.124207 613.0 328.127106 643.0 329.130005 999.0 330.133087 233.0 331.98941 96.0 348.986389 91.0 378.960388 91.0 421.166107 102.0 430.092804 253.0 437.757996 99.0 447.482788 96.0 572.47937 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334791 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 77.9865 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_13:scan:4458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334791 SCANS=13252 59.012798 82.0 61.987202 101.0 68.994797 88.0 71.012604 139.0 73.028198 64.0 74.023598 93.0 80.963997 102.0 83.012604 64.0 85.028503 44.0 87.007599 138.0 89.0233 219.0 91.713997 38.0 99.007797 78.0 101.023201 192.0 112.984596 352.0 113.023399 226.0 119.033798 83.0 125.023399 72.0 130.085602 84.0 143.033997 78.0 149.045105 57.0 154.013504 176.0 161.0448 214.0 164.894302 82.0 179.055893 85.0 197.022003 255.0 200.481201 41.0 210.077103 80.0 212.0737 144.0 213.159698 254.0 222.472 42.0 223.997192 40.0 234.996597 50.0 241.001404 72.0 255.005203 69.0 255.170303 196.0 257.04361 352.0 257.149292 143.0 291.125885 80.0 294.980804 55.0 299.160095 123.0 323.098114 60.0 338.987701 56.0 341.108185 623.0 342.108002 45.0 358.992615 49.0 383.118591 145.0 418.179199 284.0 419.095306 999.0 419.197815 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334792 PEPMASS=251.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A2:scan:57 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334792 SCANS=13253 51.342602 117.0 57.436199 152.0 59.0131 301.0 61.601799 109.0 66.539497 112.0 68.029999 121.0 71.013397 289.0 72.992401 698.0 73.0289 204.0 75.008301 568.0 80.9646 275.0 83.013298 207.0 83.3731 126.0 85.029198 187.0 87.0084 448.0 89.024002 197.0 101.024101 231.0 103.003403 270.0 103.290298 153.0 105.019203 236.0 113.0243 248.0 115.003601 183.0 135.030701 351.0 145.509201 167.0 149.008804 999.0 152.985992 235.0 163.040497 251.0 170.890305 762.0 216.954193 158.0 251.077698 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334793 PEPMASS=402.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.6839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:3240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334793 SCANS=13254 59.012501 192.0 60.0158 16.0 71.012497 67.0 72.015701 13.0 87.0075 12.0 89.023003 210.0 90.026497 53.0 101.023201 64.0 102.026398 25.0 113.023003 51.0 114.026802 23.0 119.033699 102.0 120.037201 34.0 121.028099 36.0 123.0439 18.0 131.033707 20.0 143.034302 33.0 144.037292 24.0 161.045105 47.0 162.048004 30.0 179.055893 232.0 180.058899 162.0 181.059692 24.0 279.232605 26.0 280.227295 23.0 281.248199 32.0 310.238403 14.0 341.108704 193.0 342.111786 999.0 343.113312 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334794 PEPMASS=704.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 363.0859 Da; putative annotation: N/A; putative formula: C12H21N5O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_10_HILICneg:scan:14263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334794 SCANS=13255 59.014198 491.0 71.014198 419.0 73.0298 397.0 74.032501 146.0 89.024696 458.0 97.029099 234.0 101.024696 717.0 113.025398 281.0 119.0355 228.0 128.616898 137.0 136.814407 147.0 143.0354 209.0 161.045197 999.0 162.050003 435.0 165.972794 169.0 179.056396 461.0 180.059097 182.0 221.0672 678.0 222.070694 272.0 227.141296 141.0 274.738495 142.0 281.088409 192.0 341.114014 326.0 377.234406 152.0 383.122803 425.0 384.126312 386.0 410.663513 144.0 425.132812 171.0 426.135101 270.0 444.821411 174.0 545.174683 258.0 546.176025 841.0 588.191101 406.0 704.197388 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334795 PEPMASS=667.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 488.1758 Da; putative annotation: N/A; putative formula: C20H40O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334795 SCANS=13256 50.157902 62.0 52.8367 53.0 52.866001 73.0 53.158298 61.0 56.8778 64.0 56.9547 56.0 59.012501 643.0 68.973 74.0 70.618301 67.0 71.012497 637.0 73.028297 80.0 75.6912 63.0 85.028397 110.0 88.986504 180.0 89.023102 814.0 95.011902 92.0 101.023201 593.0 113.023201 999.0 119.0336 348.0 125.023399 148.0 131.033707 88.0 143.033905 164.0 152.034607 170.0 161.044693 291.0 163.060394 146.0 179.055405 377.0 193.783295 78.0 221.066498 112.0 372.865814 80.0 376.704803 90.0 400.382294 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334796 PEPMASS=445.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 292.1288 Da; putative annotation: N/A; putative formula: C20H20S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334796 SCANS=13257 62.428299 99.0 85.029099 222.0 95.013901 144.0 108.021797 299.0 109.029404 215.0 121.029198 171.0 123.009201 221.0 139.491898 106.0 145.0298 197.0 153.019501 844.0 194.110703 107.0 320.125092 158.0 445.150909 999.0 445.207214 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334797 PEPMASS=650.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 471.371 Da; putative annotation: N/A; putative formula: C30H49NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C7:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334797 SCANS=13258 56.765301 128.0 59.0131 488.0 60.519501 157.0 60.633999 174.0 66.297897 193.0 71.013199 495.0 89.024002 999.0 101.0243 229.0 113.024498 440.0 118.888802 159.0 119.035004 417.0 167.573593 185.0 174.400696 209.0 179.057297 277.0 288.608398 191.0 371.36499 185.0 439.87381 213.0 544.878418 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334798 PEPMASS=636.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D6:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334798 SCANS=13259 51.312698 204.0 52.801701 196.0 53.759102 215.0 71.013298 485.0 95.670502 248.0 149.965897 288.0 180.299805 252.0 239.501999 272.0 299.166595 999.0 431.203094 260.0 461.218597 704.0 593.25592 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334799 PEPMASS=377.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 225.0455 Da; putative annotation: N/A; putative formula: C12H8N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334799 SCANS=13260 63.9622 99.0 86.024696 47.0 93.034401 61.0 107.049896 17.0 117.034599 70.0 118.066101 16.0 119.050003 311.0 121.029198 65.0 123.044601 23.0 133.029007 21.0 133.052994 59.0 134.060898 999.0 148.076508 62.0 162.031601 32.0 163.039307 23.0 167.0168 115.0 172.991104 42.0 183.011795 13.0 184.043396 172.0 198.059204 21.0 200.0383 11.0 346.07489 20.0 360.090393 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334800 PEPMASS=1100.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 921.5854 Da; putative annotation: N/A; putative formula: C47H80N13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334800 SCANS=13261 59.014198 280.0 71.014297 443.0 73.0299 135.0 83.014198 244.0 85.0299 98.0 87.009399 208.0 89.024597 550.0 97.029999 75.0 101.025002 590.0 102.028099 113.0 113.024902 469.0 114.028702 82.0 119.035896 163.0 125.0252 334.0 126.028801 92.0 131.0354 97.0 143.035599 138.0 161.046097 274.0 162.050201 121.0 174.690094 71.0 179.057404 102.0 188.963699 62.0 221.068298 120.0 235.083893 179.0 236.087006 89.0 253.094299 81.0 264.180603 69.0 277.218506 999.0 278.22171 805.0 279.224213 309.0 309.315399 57.0 357.208099 92.0 397.137695 361.0 398.141113 250.0 399.140991 253.0 400.140503 88.0 415.146606 98.0 417.150604 93.0 541.183472 121.0 542.183594 190.0 543.182373 145.0 559.191711 216.0 560.195007 330.0 561.192383 358.0 562.197998 130.0 578.200378 126.0 657.367188 71.0 1062.394653 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334801 PEPMASS=629.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 336.2311 Da; putative annotation: N/A; putative formula: C21H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334801 SCANS=13262 207.140106 12.0 220.147293 175.0 221.119202 18.0 221.155106 745.0 235.133896 19.0 236.106003 999.0 293.176514 520.0 317.213196 34.0 335.223999 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334802 PEPMASS=593.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 224.0563 Da; putative annotation: N/A; putative formula: C6H13N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:6109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334802 SCANS=13263 207.099304 35.0 314.068512 86.0 324.066711 87.0 338.007202 89.0 339.079712 555.0 342.099915 45.0 352.090302 181.0 354.113586 772.0 369.138794 394.0 395.108185 48.0 413.1091 196.0 413.125305 564.0 557.240601 228.0 575.211121 116.0 593.198792 999.0 593.255371 294.0 593.308716 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334803 PEPMASS=561.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 382.2353 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:4128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334803 SCANS=13264 59.013901 999.0 63.971401 105.0 71.013901 861.0 73.029701 271.0 83.013901 196.0 85.029602 306.0 89.024498 394.0 99.008797 112.0 101.024399 716.0 108.536697 109.0 113.024902 268.0 119.758003 106.0 131.156601 100.0 149.046097 120.0 161.046204 399.0 349.429291 131.0 383.243988 803.0 514.072021 148.0 515.286926 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334804 PEPMASS=777.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 598.2477 Da; putative annotation: N/A; putative formula: C24H42N10S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334804 SCANS=13265 59.012699 754.0 68.900398 285.0 70.842796 269.0 71.012703 999.0 83.012802 314.0 85.028503 356.0 89.022697 417.0 96.2649 279.0 99.789902 274.0 101.023399 626.0 113.023102 741.0 139.039093 421.0 158.822495 284.0 161.044098 553.0 175.060196 401.0 175.444901 301.0 216.405304 305.0 222.001205 679.0 708.566284 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334805 PEPMASS=1517.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 684.216 Da; putative annotation: N/A; putative formula: C46H28N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:11180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334805 SCANS=13266 115.367203 26.0 152.994904 33.0 173.686096 59.0 222.998505 45.0 241.009903 228.0 253.214706 168.0 281.2453 226.0 297.032715 42.0 358.137695 27.0 389.20639 30.0 417.237213 92.0 579.28717 110.0 813.525818 28.0 833.51123 999.0 989.518677 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334806 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334806 SCANS=13267 57.033501 82.0 59.012699 41.0 80.963898 33.0 81.033401 59.0 83.012497 47.0 92.9944 37.0 93.033798 101.0 95.049301 43.0 96.959099 44.0 97.028397 40.0 107.049103 103.0 109.028503 76.0 109.065002 66.0 121.028702 129.0 121.064796 34.0 123.044098 61.0 123.080704 35.0 133.065002 48.0 135.044403 655.0 135.056107 36.0 135.080597 49.0 136.015594 64.0 137.023804 45.0 137.059296 53.0 137.095901 44.0 139.075104 34.0 149.023697 999.0 149.060196 33.0 151.0392 254.0 151.075897 79.0 158.986801 43.0 161.059906 61.0 161.096298 58.0 163.076401 39.0 164.010895 48.0 179.034607 312.0 179.052704 40.0 179.069702 114.0 179.1073 90.0 180.034195 104.0 181.014008 39.0 205.049805 66.0 205.086105 83.0 205.123199 38.0 220.869202 66.0 222.850906 43.0 223.024704 443.0 223.0616 266.0 223.096603 244.0 223.133408 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334807 PEPMASS=719.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 440.1978 Da; putative annotation: N/A; putative formula: C23H29N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C10:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334807 SCANS=13268 56.980099 18.0 57.975399 44.0 90.034798 276.0 122.007103 31.0 134.037399 468.0 135.045197 148.0 149.060699 321.0 150.001801 533.0 174.997101 999.0 175.039093 16.0 201.013 27.0 235.000504 877.0 247.1082 36.0 248.115601 15.0 273.088013 28.0 274.095612 113.0 278.990295 263.0 289.119385 234.0 309.066986 18.0 439.1875 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334808 PEPMASS=706.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 59.9926 Da; putative annotation: N/A; putative formula: N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D3_A_01:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334808 SCANS=13269 235.206604 15.0 237.222305 52.0 253.217102 12.0 255.232895 15.0 261.221985 16.0 263.237793 57.0 281.248413 21.0 347.331909 41.0 364.358612 51.0 365.342285 46.0 366.374115 16.0 367.358093 13.0 390.374207 221.0 392.389893 62.0 406.36911 39.0 408.384888 14.0 598.593079 35.0 614.588074 57.0 616.603821 118.0 632.485474 16.0 646.614319 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334809 PEPMASS=495.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 234.9918 Da; putative annotation: N/A; putative formula: C6HN7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334809 SCANS=13270 79.957703 57.0 80.965599 57.0 122.038002 17.0 132.046295 22.0 137.061707 66.0 181.051697 393.0 212.003693 586.0 213.007004 14.0 217.018997 100.0 261.009308 999.0 282.991486 23.0 496.002594 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334810 PEPMASS=841.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 648.0772 Da; putative annotation: N/A; putative formula: C33H20N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334810 SCANS=13271 59.013699 358.0 61.625599 92.0 61.928001 77.0 66.360199 84.0 71.013901 136.0 71.389503 91.0 72.993301 482.0 73.204597 84.0 83.337303 83.0 85.030098 148.0 89.025002 144.0 101.025597 130.0 103.004204 183.0 113.025299 649.0 133.015396 95.0 193.035797 999.0 409.060486 800.0 541.696106 100.0 708.493774 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334811 PEPMASS=830.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 635.2558 Da; putative annotation: N/A; putative formula: C28H41N7O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_35a_NEG:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334811 SCANS=13272 58.0289 181.0 59.012901 351.0 75.007797 999.0 76.642502 100.0 85.028603 299.0 97.057602 108.0 99.0075 119.0 101.778397 109.0 112.754898 95.0 113.023598 320.0 124.039299 117.0 127.050499 251.0 129.018204 418.0 148.607803 96.0 149.070602 175.0 182.054703 105.0 191.082306 285.0 195.051193 492.0 218.5905 811.0 260.104614 154.0 303.15329 168.0 341.110992 195.0 798.271484 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334812 PEPMASS=661.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-diphosphate (delta mass: 259.1425 Da; putative annotation: N/A; putative formula: C13H25NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334812 SCANS=13273 52.682499 14.0 59.071602 12.0 67.5205 12.0 72.925598 12.0 78.953598 12.0 78.958 999.0 96.968597 215.0 110.0355 40.0 112.540398 13.0 138.979401 14.0 158.913605 10.0 158.924606 488.0 174.979797 47.0 176.935699 92.0 217.218002 78.0 217.245193 53.0 272.957489 194.0 303.282288 31.0 304.034485 52.0 322.043488 61.0 344.030609 33.0 349.950897 13.0 384.000488 454.0 402.014404 39.0 418.065002 71.0 422.324585 16.0 661.15332 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334813 PEPMASS=470.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU079652 Apomorphine|(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (delta mass: 203.9619 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334813 SCANS=13274 210.092499 20.0 222.056 176.0 223.076294 11.0 236.071594 16.0 237.079498 75.0 238.087204 59.0 266.118591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334814 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334814 SCANS=13275 51.624901 45.0 55.9837 50.0 57.342602 47.0 59.012798 287.0 61.790001 52.0 71.012802 225.0 74.887497 52.0 75.007599 93.0 79.863503 47.0 85.028397 105.0 89.023201 73.0 99.007698 87.0 99.044098 228.0 99.392403 49.0 101.059799 348.0 103.002502 999.0 106.601898 47.0 113.023102 79.0 115.075401 960.0 127.120796 49.0 129.018402 125.0 129.091202 157.0 136.268997 52.0 141.528595 61.0 143.070099 65.0 161.044693 146.0 163.990799 52.0 175.0233 90.0 177.039902 115.0 187.060806 73.0 189.187302 52.0 218.781693 58.0 241.073303 56.0 276.98761 137.0 277.092804 475.0 277.127991 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334815 PEPMASS=227.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304854 Kainic acid (delta mass: 14.9787 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334815 SCANS=13276 97.122704 27.0 113.195396 13.0 123.146698 14.0 125.030098 53.0 127.115997 23.0 135.102402 13.0 139.190704 114.0 141.147797 12.0 151.344803 13.0 153.100494 13.0 155.1427 95.0 157.136993 24.0 159.095993 237.0 165.176498 108.0 167.124603 77.0 168.030899 21.0 169.129105 73.0 170.084503 15.0 171.116806 55.0 181.071198 158.0 183.061096 739.0 184.073196 43.0 185.259995 24.0 186.165802 26.0 195.050507 52.0 197.1073 42.0 199.018097 999.0 200.1745 16.0 205.060303 127.0 209.061096 773.0 210.047195 35.0 211.077896 43.0 212.087006 860.0 227.138702 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334816 PEPMASS=357.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 175.9782 Da; putative annotation: N/A; putative formula: C5H4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334816 SCANS=13277 50.3969 35.0 59.0126 259.0 62.158699 33.0 69.542 34.0 70.447899 33.0 79.956001 183.0 86.727898 34.0 99.924004 47.0 109.028397 104.0 116.927299 51.0 119.049004 65.0 121.028603 87.0 135.0439 103.0 137.059494 713.0 181.049698 999.0 192.980301 51.0 193.983002 42.0 195.895905 35.0 215.001694 59.0 215.070297 240.0 240.152405 41.0 277.071106 175.0 291.606689 42.0 316.983002 40.0 357.028809 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334817 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 238.157 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334817 SCANS=13278 54.252602 118.0 56.6213 146.0 57.033199 169.0 59.0126 793.0 71.012604 774.0 72.690498 137.0 72.9916 556.0 75.0075 383.0 75.418297 131.0 85.028099 999.0 86.170601 158.0 87.007401 381.0 89.022797 226.0 98.9524 140.0 99.007202 277.0 101.023003 273.0 103.002197 197.0 103.147301 142.0 113.022903 997.0 131.634201 163.0 143.104507 143.0 162.781296 175.0 191.447296 172.0 193.159607 163.0 255.159897 263.0 263.000305 175.0 431.192902 941.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334818 PEPMASS=555.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 374.1584 Da; putative annotation: N/A; putative formula: C10H26N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334818 SCANS=13279 59.012299 176.0 61.984501 91.0 69.728302 103.0 71.012497 349.0 78.674698 98.0 80.326599 94.0 83.114799 101.0 85.028 153.0 89.0233 274.0 101.023102 492.0 104.5028 120.0 113.023499 200.0 139.112 308.0 163.060303 184.0 181.071304 253.0 183.102005 855.0 193.615601 122.0 197.118805 178.0 200.762894 115.0 225.1129 221.0 267.859894 138.0 325.114899 999.0 343.124115 282.0 477.852112 141.0 509.220215 403.0 527.098083 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334819 PEPMASS=933.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 772.2997 Da; putative annotation: N/A; putative formula: C45H44N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334819 SCANS=13280 71.008598 26.0 71.012398 546.0 72.991699 78.0 73.027802 91.0 83.012199 42.0 85.028099 191.0 87.007401 156.0 89.017502 57.0 89.022903 999.0 95.012199 28.0 97.028099 41.0 101.023003 752.0 101.318901 27.0 109.028198 42.0 113.023003 510.0 119.033501 338.0 119.866699 24.0 121.521698 38.0 123.781197 28.0 125.023102 208.0 131.033493 124.0 133.027695 49.0 135.0439 274.0 137.022903 48.0 143.034103 149.0 149.044693 40.0 161.022995 149.0 161.044098 213.0 167.033707 35.0 168.277206 29.0 179.033905 132.0 179.054901 371.0 181.047806 30.0 197.045303 30.0 203.055695 36.0 221.066101 572.0 259.87619 30.0 285.040192 628.0 285.071289 30.0 301.035706 92.0 323.097504 37.0 365.109589 69.0 383.119202 301.0 384.123108 40.0 395.434814 31.0 409.198914 32.0 545.172485 198.0 736.483276 49.0 855.305786 65.0 919.036072 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334820 PEPMASS=306.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 127.0327 Da; putative annotation: N/A; putative formula: C3H5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_PQC_2x_HILICneg:scan:10070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334820 SCANS=13281 71.014297 476.0 84.014 454.0 85.0103 309.0 102.957001 324.0 113.025299 225.0 114.024696 245.0 115.021301 209.0 116.934402 228.0 126.025002 222.0 127.871101 173.0 144.035797 292.0 156.035294 203.0 186.046799 487.0 186.251801 167.0 187.044006 227.0 216.056702 416.0 246.065399 265.0 305.918304 242.0 306.088715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334821 PEPMASS=744.645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 565.5889 Da; putative annotation: N/A; putative formula: C32H71N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1876:ESTD_100_LILY_fiaDIA_posneg_5:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334821 SCANS=13282 58.4618 219.0 59.013599 547.0 62.392899 218.0 68.204201 275.0 71.013901 504.0 79.424301 261.0 85.525299 236.0 89.024399 909.0 92.177498 237.0 96.880501 222.0 101.0243 999.0 101.454201 219.0 102.207298 237.0 109.360703 211.0 113.024597 530.0 119.034798 466.0 124.027397 239.0 148.968796 228.0 152.107605 257.0 161.046494 253.0 178.799393 240.0 221.117706 271.0 237.251404 215.0 262.891998 218.0 327.247101 228.0 379.213287 248.0 417.608704 270.0 515.594971 235.0 519.672485 264.0 536.505676 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334822 PEPMASS=495.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 316.2247 Da; putative annotation: N/A; putative formula: C17H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334822 SCANS=13283 55.302399 92.0 59.012901 999.0 59.0154 106.0 59.992901 79.0 60.275902 78.0 62.371201 88.0 71.012901 481.0 71.929398 86.0 73.028801 142.0 75.834702 85.0 79.052399 88.0 79.222198 101.0 80.699402 93.0 83.013 100.0 85.0289 234.0 89.019302 104.0 89.023804 636.0 101.0242 762.0 113.024399 367.0 119.034897 254.0 131.404297 111.0 145.865295 97.0 148.882996 96.0 161.045303 166.0 179.056305 165.0 183.012207 113.0 187.348206 126.0 194.865906 113.0 206.841705 117.0 247.031693 106.0 257.834412 97.0 333.228912 293.0 356.170502 113.0 495.280609 926.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334823 PEPMASS=340.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine, 6-sulfate (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4H:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334823 SCANS=13284 56.6577 18.0 57.0816 18.0 63.553799 16.0 96.959801 273.0 103.589401 19.0 109.953598 19.0 118.866501 22.0 123.647003 19.0 127.556801 18.0 130.291397 21.0 138.970306 999.0 157.891998 22.0 160.951797 54.0 161.783401 18.0 168.980804 28.0 173.453995 60.0 173.463394 192.0 198.991501 672.0 220.973404 282.0 258.028595 891.0 258.044312 37.0 259.356903 19.0 261.448303 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334824 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334824 SCANS=13285 59.012501 22.0 67.017601 30.0 68.996803 50.0 69.823997 44.0 75.007301 19.0 81.033096 12.0 93.033203 192.0 95.012398 23.0 95.048798 40.0 96.7771 12.0 99.007401 49.0 107.048698 29.0 108.020203 80.0 109.027901 38.0 119.048599 12.0 121.028 167.0 121.063797 12.0 122.027199 16.0 122.035896 206.0 123.043602 87.0 133.027802 21.0 134.035706 17.0 135.043503 13.0 136.015198 140.0 137.022995 54.0 149.022903 277.0 150.030807 999.0 151.038605 297.0 151.075104 107.0 153.054306 124.0 161.022903 21.0 162.031097 12.0 163.038406 15.0 164.046799 52.0 165.018005 91.0 165.033295 10.0 165.054398 822.0 166.057602 16.0 180.026306 10.0 180.041794 168.0 195.029007 194.0 195.065094 185.0 195.101395 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334825 PEPMASS=340.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 147.068 Da; putative annotation: DL-Phenylalanine; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334825 SCANS=13286 50.918598 12.0 58.0047 15.0 59.0098 22.0 59.012501 255.0 61.9869 18.0 69.033096 13.0 71.012299 70.0 72.007698 74.0 72.987602 27.0 72.991699 546.0 73.028 42.0 75.007301 41.0 85.028099 141.0 89.022697 30.0 90.344704 12.0 91.800102 62.0 97.028198 36.0 98.023697 18.0 101.022903 46.0 102.285599 14.0 103.002098 92.0 112.039101 15.0 113.023003 169.0 114.054298 20.0 115.550598 13.0 118.064697 70.0 121.734802 16.0 124.0392 14.0 127.049896 58.0 131.033493 21.0 135.0439 12.0 136.305801 13.0 142.065094 14.0 144.080795 97.0 147.043793 303.0 147.265305 14.0 149.059692 63.0 161.022797 15.0 164.059799 12.0 164.070496 999.0 164.091003 18.0 186.092102 18.0 198.091293 14.0 206.081497 45.0 230.144897 16.0 248.092499 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334826 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 146.0368 Da; putative annotation: trans-2-Hydroxycinnamic acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:6960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334826 SCANS=13287 51.244499 39.0 57.278599 48.0 59.0131 84.0 62.261799 63.0 69.353104 46.0 69.484901 56.0 71.013199 75.0 72.527901 52.0 72.9925 59.0 75.0084 92.0 75.453201 49.0 76.647903 49.0 77.424698 46.0 77.753998 48.0 85.029099 157.0 91.913498 81.0 99.008598 123.0 100.133202 55.0 101.0243 107.0 117.431503 61.0 119.049896 353.0 120.053703 74.0 120.283203 59.0 129.019501 161.0 135.045105 645.0 159.030106 125.0 162.379501 50.0 163.039902 999.0 163.046295 61.0 164.043304 86.0 177.040604 157.0 179.035202 207.0 195.050797 865.0 196.054901 69.0 202.198196 54.0 221.046005 84.0 269.737915 60.0 330.792389 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334827 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 176.0686 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334827 SCANS=13288 59.012798 645.0 71.012901 517.0 73.028198 229.0 83.012703 128.0 85.028 261.0 85.7995 58.0 89.023201 235.0 96.959099 175.0 101.016296 65.0 101.023399 999.0 113.0233 283.0 119.033699 102.0 132.558502 66.0 159.029404 61.0 160.601807 75.0 161.044907 121.0 193.071106 765.0 220.021194 254.0 333.348389 67.0 355.123413 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334828 PEPMASS=639.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 460.1589 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098422_n:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334828 SCANS=13289 51.027599 135.0 51.891499 138.0 55.382801 135.0 55.932999 142.0 57.570702 149.0 59.012299 566.0 60.996498 155.0 71.012398 567.0 71.968201 144.0 77.629601 160.0 89.023201 997.0 99.007599 999.0 101.022903 263.0 113.022903 541.0 125.0233 651.0 131.033905 247.0 143.034195 203.0 179.055603 200.0 191.055603 298.0 265.840515 215.0 328.272491 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334829 PEPMASS=339.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 174.0339 Da; putative annotation: 7,8-Dihydroxy-4-methylcoumarin; putative formula: C10H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_28_neg_31:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334829 SCANS=13290 83.276398 37.0 89.059601 38.0 109.928398 130.0 110.917397 38.0 125.128799 36.0 129.020096 137.0 135.652206 41.0 142.018707 42.0 143.016098 161.0 147.030594 170.0 152.1922 38.0 165.041199 712.0 172.030502 98.0 173.0271 398.0 190.040604 234.0 191.037201 999.0 196.920593 99.0 223.208405 37.0 231.031693 145.0 248.045898 160.0 249.042297 580.0 259.062714 60.0 263.057709 141.0 268.570801 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334830 PEPMASS=451.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 273.0606 Da; putative annotation: N/A; putative formula: C10H15N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334830 SCANS=13291 100.003998 94.0 113.0242 19.0 134.037292 29.0 134.061203 113.0 149.060593 26.0 163.063995 52.0 177.055405 38.0 178.050903 999.0 178.085205 18.0 190.050995 25.0 191.058807 38.0 206.082108 208.0 250.072006 597.0 257.029907 29.0 272.053986 141.0 275.064087 23.0 275.093201 25.0 451.113098 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334831 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:9620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334831 SCANS=13292 45.723301 200.0 59.013901 999.0 71.014198 359.0 85.029701 208.0 89.024597 463.0 97.642303 206.0 101.025002 385.0 119.037102 228.0 161.046799 283.0 207.089203 349.0 244.983398 256.0 368.984711 561.0 369.136414 969.0 369.211914 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334832 PEPMASS=174.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 43.8939 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_02:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334832 SCANS=13293 99.924599 25.0 118.965202 122.0 128.049606 28.0 129.053101 82.0 130.065201 274.0 131.068695 999.0 146.960297 375.0 173.042999 22.0 174.955505 40.0 175.059006 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334833 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 370.1118 Da; putative annotation: N/A; putative formula: C16H23N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334833 SCANS=13294 54.2379 88.0 57.498199 104.0 59.012699 466.0 67.736801 110.0 71.012604 469.0 72.6642 98.0 85.028297 140.0 87.0075 161.0 89.023201 403.0 89.255997 102.0 89.394699 99.0 96.2705 110.0 96.530502 99.0 101.0233 388.0 103.062103 96.0 104.498497 90.0 113.023201 702.0 127.352097 98.0 129.590195 113.0 141.434494 90.0 146.429993 95.0 147.186493 106.0 148.192703 101.0 149.044907 244.0 170.284195 100.0 183.748901 141.0 191.512695 122.0 218.052307 438.0 218.065598 999.0 220.345993 103.0 221.377808 104.0 320.366089 111.0 322.624786 102.0 470.045685 117.0 496.886993 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334834 PEPMASS=352.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 203.1163 Da; putative annotation: N/A; putative formula: C10H21NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334834 SCANS=13295 51.084099 30.0 59.012798 354.0 60.496498 28.0 62.6012 28.0 70.877502 29.0 71.012802 88.0 73.028397 148.0 83.012497 37.0 89.023399 607.0 99.9245 34.0 101.023499 105.0 103.004799 37.0 113.023598 57.0 128.0345 76.0 130.077393 20.0 130.086304 999.0 131.033905 285.0 154.087997 37.0 164.057007 51.0 175.103699 30.0 198.076401 450.0 208.143204 39.0 214.592606 31.0 218.068207 144.0 223.025406 44.0 308.105408 36.0 352.101501 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334835 PEPMASS=344.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 163.0636 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334835 SCANS=13296 59.012901 551.0 61.987499 54.0 71.0084 81.0 71.012901 953.0 73.028603 372.0 73.032997 53.0 74.023697 587.0 83.012703 56.0 85.028397 242.0 87.007797 97.0 88.039497 172.0 89.023399 220.0 99.008003 114.0 101.023499 667.0 102.0186 120.0 108.044502 278.0 113.023598 447.0 115.002701 194.0 116.071701 85.0 122.060303 374.0 127.049797 96.0 128.0345 218.0 130.0867 72.0 136.075806 259.0 138.055405 276.0 143.034897 92.0 159.0289 89.0 161.044296 242.0 164.035294 129.0 166.0504 56.0 180.065598 233.0 182.045395 999.0 187.107895 82.0 208.097198 693.0 212.056793 114.0 224.056702 167.0 228.1353 62.0 228.172195 327.0 229.156097 86.0 254.068298 57.0 272.124695 188.0 282.148102 90.0 284.077515 195.0 298.139587 103.0 300.115509 52.0 326.135895 158.0 326.172302 160.0 344.098785 171.0 344.139404 217.0 344.185608 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334836 PEPMASS=1511.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 1358.4928 Da; putative annotation: N/A; putative formula: C66H70N16O15S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_RC8_01_8271:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334836 SCANS=13297 81.035301 30.0 97.0299 44.0 99.045197 74.0 107.013702 31.0 109.029602 72.0 111.045303 108.0 121.028801 45.0 123.007896 24.0 124.014702 14.0 125.024002 191.0 126.028999 18.0 127.040497 21.0 137.0242 48.0 138.031601 32.0 139.039902 132.0 141.019302 19.0 151.003403 155.0 152.010193 71.0 153.019104 999.0 154.022995 43.0 165.056503 17.0 169.013794 166.0 171.030502 219.0 175.076508 15.0 201.054092 19.0 203.0728 19.0 219.065704 24.0 245.0448 24.0 247.059799 24.0 263.057495 113.0 264.056488 21.0 265.072906 63.0 281.068695 18.0 283.080902 19.0 377.125702 87.0 378.128693 17.0 489.178406 31.0 513.137512 20.0 529.140015 17.0 531.15332 73.0 532.152771 15.0 547.140991 19.0 549.163696 17.0 623.176514 26.0 625.194702 221.0 626.198792 56.0 641.190796 119.0 642.194519 42.0 643.204712 211.0 644.211914 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334837 PEPMASS=1541.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 794.3131 Da; putative annotation: N/A; putative formula: C39H50N6O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334837 SCANS=13298 71.013199 17.0 85.0289 14.0 87.008904 31.0 89.024399 79.0 99.045601 70.0 101.022903 77.0 113.024498 76.0 119.034897 63.0 131.034607 81.0 141.051407 13.0 143.034195 157.0 149.044998 17.0 159.029099 15.0 161.044601 241.0 179.056396 291.0 191.037796 12.0 221.067398 307.0 222.065796 13.0 243.070099 12.0 249.058304 12.0 261.090912 14.0 263.0784 149.0 287.035004 11.0 305.085999 12.0 323.100311 221.0 341.110291 100.0 342.111694 22.0 360.385895 11.0 365.127594 11.0 423.14389 21.0 467.137207 17.0 485.151794 202.0 486.157196 22.0 503.166992 66.0 504.172699 25.0 585.2099 85.0 586.212585 22.0 589.177185 12.0 647.205322 504.0 648.213074 141.0 665.213623 139.0 666.209778 16.0 747.255798 999.0 748.263428 273.0 749.259827 52.0 769.245911 12.0 770.228271 13.0 793.258118 14.0 1056.716431 26.0 1495.541382 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334838 PEPMASS=325.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 162.0161 Da; putative annotation: N/A; putative formula: C5H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097023_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334838 SCANS=13299 57.033001 34.0 59.012299 145.0 71.012299 183.0 72.987701 40.0 72.9916 258.0 73.027802 171.0 75.007202 257.0 78.957497 37.0 83.012299 40.0 85.028099 191.0 87.007202 114.0 89.023102 93.0 95.012604 35.0 96.958702 312.0 97.028 39.0 99.007202 75.0 99.043602 51.0 101.023003 211.0 103.001999 32.0 105.018097 137.0 111.007301 112.0 113.023003 160.0 115.002296 44.0 123.043999 30.0 125.023201 53.0 127.002296 52.0 129.018097 92.0 131.033798 35.0 135.028503 44.0 136.938797 47.0 139.002701 110.0 143.034195 44.0 145.013199 96.0 149.008301 182.0 149.044693 51.0 152.916107 54.0 157.013199 52.0 161.043793 105.0 163.060196 999.0 165.040207 38.0 177.017502 31.0 179.054993 64.0 181.071106 87.0 193.034698 60.0 205.034607 85.0 205.071198 30.0 265.058594 54.0 325.052002 144.0 325.078888 33.0 325.111389 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334839 PEPMASS=440.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucralose (delta mass: 45.8326 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2673_neg:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334839 SCANS=13300 50.722 68.0 52.935902 50.0 59.013302 288.0 59.289902 50.0 61.401299 48.0 61.835499 52.0 62.705799 55.0 71.013397 152.0 73.029099 77.0 80.076401 53.0 87.008598 720.0 97.029503 102.0 101.024399 943.0 110.385498 69.0 113.024498 73.0 125.0242 133.0 131.480301 49.0 139.165298 59.0 143.034897 999.0 146.298996 55.0 146.997406 56.0 161.045502 163.0 179.035202 64.0 197.022095 145.0 205.161407 66.0 212.805695 70.0 233.434799 56.0 267.837189 52.0 291.269104 56.0 313.212402 54.0 321.000793 51.0 326.998596 64.0 339.067902 56.0 358.024414 59.0 359.030396 726.0 395.007385 603.0 418.320587 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334840 PEPMASS=585.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 198.0288 Da; putative annotation: N/A; putative formula: C8H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334840 SCANS=13301 53.772301 26.0 55.285599 26.0 57.160198 21.0 59.012501 726.0 61.965599 29.0 61.987099 26.0 67.052101 23.0 71.012497 291.0 73.028099 38.0 83.012398 96.0 85.028198 52.0 89.0177 24.0 89.023003 476.0 91.7985 43.0 101.023003 353.0 102.138496 28.0 113.023003 194.0 119.0336 272.0 161.044495 55.0 163.111893 43.0 179.054596 48.0 183.880295 28.0 207.102203 204.0 216.275803 25.0 229.690201 27.0 296.868011 31.0 314.7453 30.0 333.012787 27.0 369.154999 349.0 387.166107 999.0 388.169495 47.0 409.117889 33.0 411.16571 57.0 421.099213 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334841 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 152.0471 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run483:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334841 SCANS=13302 71.013802 60.0 85.029701 11.0 89.024399 163.0 97.029602 11.0 101.024399 122.0 113.024498 109.0 119.035004 137.0 121.029602 12.0 123.045197 91.0 125.024498 92.0 131.035095 40.0 143.035004 65.0 147.903 10.0 147.911896 19.0 147.921707 21.0 147.931503 13.0 147.940903 12.0 149.0457 28.0 161.0457 129.0 179.056198 186.0 202.078796 322.0 202.095901 72.0 202.100494 47.0 202.107605 22.0 221.066803 101.0 245.066803 18.0 263.077209 44.0 285.098114 145.0 289.071899 20.0 311.053497 17.0 323.098511 999.0 323.122314 14.0 341.088287 13.0 341.109314 22.0 447.151001 805.0 447.223602 12.0 493.156586 206.0 493.223114 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334842 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:10656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334842 SCANS=13303 51.9133 214.0 52.492199 216.0 52.664501 225.0 53.042 202.0 53.121399 213.0 54.423801 185.0 56.998699 205.0 59.013199 999.0 59.306801 236.0 59.827099 254.0 63.283199 217.0 63.323601 227.0 63.734798 241.0 64.919998 216.0 65.546402 248.0 71.013298 671.0 73.028801 325.0 73.815697 248.0 85.029198 306.0 89.024101 295.0 90.783401 243.0 91.914001 295.0 101.0242 848.0 103.822701 300.0 113.024399 380.0 133.054901 255.0 148.452393 309.0 161.045395 407.0 179.626205 261.0 183.138702 689.0 187.925598 258.0 219.459198 260.0 227.129196 711.0 239.367798 245.0 296.6604 292.0 299.990509 575.0 301.999786 326.0 379.608002 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334843 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 242.1153 Da; putative annotation: N/A; putative formula: C12H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334843 SCANS=13304 50.934898 29.0 52.341099 29.0 59.013 481.0 60.145901 26.0 66.3675 31.0 69.033897 61.0 71.013199 459.0 73.028801 42.0 77.153801 31.0 77.544197 33.0 89.024002 626.0 89.026497 44.0 90.287903 33.0 90.317101 41.0 95.013603 57.0 97.029198 44.0 101.024101 356.0 107.013901 48.0 113.024399 262.0 119.034897 177.0 119.0504 97.0 121.029503 54.0 123.008797 79.0 125.0243 208.0 130.2883 42.0 131.034897 263.0 135.0448 37.0 139.1129 196.0 143.035004 69.0 149.045395 71.0 151.015594 36.0 167.071701 127.0 169.014099 506.0 181.087006 46.0 183.1026 999.0 183.110397 57.0 184.1064 134.0 191.056503 118.0 207.051804 63.0 221.009094 47.0 275.020203 61.0 300.99939 82.0 316.014587 45.0 316.032196 41.0 367.211304 39.0 391.19809 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334844 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 192.0635 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334844 SCANS=13305 50.842098 37.0 59.012402 37.0 74.169403 37.0 81.371597 39.0 108.020401 50.0 109.027901 154.0 119.090698 36.0 121.028 73.0 123.043098 54.0 134.035599 93.0 136.015106 91.0 145.0271 91.0 146.035599 85.0 148.015198 233.0 149.0224 99.0 150.030197 55.0 151.0392 70.0 153.054001 177.0 161.023605 46.0 163.038895 331.0 164.046494 78.0 165.054001 57.0 174.029694 49.0 178.992493 44.0 179.069595 63.0 181.049194 106.0 193.049301 118.0 200.145599 40.0 226.061493 55.0 253.051102 56.0 254.056702 190.0 269.082306 253.0 270.090912 69.0 313.1073 74.0 328.095306 55.0 343.079193 77.0 343.118286 999.0 373.12851 907.0 461.183289 43.0 535.213928 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334845 PEPMASS=343.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 36.2687 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:6201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334845 SCANS=13306 50.365601 63.0 59.013401 158.0 71.013397 350.0 73.029099 150.0 84.262199 78.0 84.427299 69.0 85.029297 149.0 89.084602 73.0 96.947098 67.0 101.0243 334.0 113.0242 178.0 116.364098 68.0 116.907097 157.0 159.029404 69.0 161.045395 999.0 187.969299 97.0 189.040207 136.0 201.388397 75.0 206.897598 239.0 228.918594 71.0 279.208313 113.0 306.95459 391.0 342.932495 115.0 343.224487 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334846 PEPMASS=179.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 30.0099 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334846 SCANS=13307 55.0177 13.0 57.033401 48.0 58.004799 24.0 59.0126 493.0 69.033302 32.0 71.012604 291.0 72.991798 66.0 73.028297 59.0 81.033401 94.0 83.012604 142.0 84.0205 17.0 85.028198 590.0 86.031601 15.0 87.0075 173.0 87.0439 15.0 88.0392 10.0 89.023201 565.0 90.026398 13.0 94.923798 32.0 97.028297 129.0 99.007698 48.0 99.0439 24.0 101.023201 109.0 103.039001 15.0 108.055496 17.0 113.023102 28.0 115.039001 13.0 117.018097 28.0 119.033798 34.0 125.023499 33.0 129.018295 24.0 131.033905 367.0 132.037598 13.0 136.086899 13.0 141.018097 15.0 143.034103 14.0 159.028793 29.0 161.044601 689.0 162.048294 18.0 179.001205 12.0 179.055405 999.0 179.088898 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334847 PEPMASS=953.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 476.172 Da; putative annotation: N/A; putative formula: C21H32O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334847 SCANS=13308 50.517601 64.0 51.022499 54.0 52.573898 62.0 60.2253 59.0 60.6633 59.0 62.619801 58.0 63.3895 57.0 71.013496 75.0 71.600304 62.0 72.649803 71.0 85.709503 61.0 87.137802 87.0 91.913399 112.0 111.031403 72.0 118.628304 73.0 121.029602 121.0 125.024597 93.0 128.386597 68.0 129.6353 86.0 169.014603 223.0 205.087097 236.0 228.042801 999.0 229.048096 149.0 241.050598 306.0 327.123688 430.0 355.119507 238.0 371.675812 89.0 415.124695 118.0 444.10141 92.0 477.176788 219.0 489.577301 93.0 518.021912 85.0 528.265076 81.0 664.885376 83.0 705.161072 83.0 733.13147 90.0 735.96051 93.0 869.981384 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334848 PEPMASS=351.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 160.1096 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:7612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334848 SCANS=13309 50.3792 14.0 50.633301 14.0 50.935299 13.0 52.7854 12.0 52.902401 12.0 57.033798 20.0 58.205399 16.0 59.013 50.0 60.450699 16.0 60.950901 14.0 66.528397 16.0 69.968697 14.0 70.688904 16.0 71.013199 40.0 75.008003 21.0 75.984703 14.0 85.0289 144.0 87.008102 27.0 93.034103 29.0 95.716301 16.0 101.0243 25.0 101.060501 171.0 110.019302 15.0 111.008499 20.0 113.020302 16.0 113.024399 53.0 125.059998 17.0 125.855202 17.0 135.044907 24.0 144.3125 16.0 145.029297 189.0 161.0242 33.0 173.045395 40.0 191.056 999.0 216.006607 86.0 217.014206 47.0 219.030396 20.0 220.025299 55.0 247.024704 47.0 248.031799 32.0 249.061203 45.0 253.071899 17.0 262.072693 33.0 275.019897 87.0 321.025787 24.0 351.130188 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334849 PEPMASS=347.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 168.0419 Da; putative annotation: N/A; putative formula: C8H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334849 SCANS=13310 52.426201 35.0 55.393101 39.0 59.013599 999.0 59.016998 41.0 71.013702 164.0 73.029602 55.0 85.029099 49.0 101.024002 101.0 113.024399 82.0 116.928299 81.0 123.008301 95.0 125.0242 59.0 136.444 38.0 161.0457 214.0 257.050201 37.0 278.751587 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334850 PEPMASS=623.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 342.1173 Da; putative annotation: N/A; putative formula: C23H19OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334850 SCANS=13311 59.0135 198.0 61.2015 68.0 61.756599 52.0 62.945801 59.0 71.013802 419.0 83.013603 55.0 84.751198 59.0 85.029297 289.0 87.0084 71.0 89.023903 97.0 94.283401 57.0 97.028702 68.0 101.0243 125.0 113.0242 189.0 161.0448 172.0 179.055603 172.0 187.216202 59.0 221.067093 86.0 222.617294 96.0 281.0867 999.0 306.468292 58.0 472.622589 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334851 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 232.0499 Da; putative annotation: N/A; putative formula: C12H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334851 SCANS=13312 54.182201 160.0 56.979698 201.0 59.0131 627.0 71.013397 844.0 72.992897 303.0 85.029297 225.0 86.111801 201.0 89.024101 799.0 101.024498 531.0 109.537598 216.0 113.0242 297.0 119.034798 265.0 119.050697 294.0 145.029404 999.0 146.098495 212.0 161.024796 448.0 162.032501 420.0 177.055496 339.0 179.055603 849.0 265.093811 609.0 315.80719 204.0 357.118805 727.0 375.125488 269.0 411.110687 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334852 PEPMASS=501.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 322.1272 Da; putative annotation: N/A; putative formula: C14H26O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334852 SCANS=13313 59.012798 999.0 59.0163 138.0 71.012703 463.0 71.278702 181.0 85.028397 237.0 89.023201 594.0 93.3386 164.0 96.958801 612.0 101.0233 752.0 102.715698 184.0 113.023903 293.0 119.032997 179.0 123.461403 152.0 161.044205 157.0 205.071198 842.0 224.906204 289.0 339.128998 481.0 351.128693 496.0 501.184113 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334853 PEPMASS=327.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 57.9581 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334853 SCANS=13314 50.327202 19.0 54.824402 16.0 59.0131 135.0 70.213303 19.0 71.013397 24.0 72.992599 30.0 75.008202 93.0 79.9571 85.0 80.964996 49.0 85.028999 334.0 93.034203 205.0 95.013603 109.0 96.960197 46.0 99.008904 138.0 99.048203 22.0 102.948898 94.0 103.0037 43.0 113.0243 999.0 114.028 28.0 115.003601 32.0 117.019798 40.0 123.008904 21.0 129.019699 49.0 140.353195 25.0 141.159698 22.0 144.470306 21.0 146.938202 228.0 150.056198 26.0 151.076904 25.0 166.868896 22.0 174.956894 35.0 175.024796 198.0 179.035294 26.0 197.026001 32.0 212.002197 412.0 213.005203 26.0 235.059097 24.0 258.989807 26.0 269.066589 521.0 311.0271 22.0 327.026489 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334854 PEPMASS=282.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 119.0738 Da; putative annotation: N/A; putative formula: C8H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_40.190:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334854 SCANS=13315 59.014301 965.0 66.035698 47.0 70.029602 39.0 71.014801 294.0 72.0121 79.0 73.030899 91.0 77.039398 49.0 79.956497 66.0 82.0299 65.0 85.036598 82.0 89.025803 137.0 91.055 154.0 94.030502 124.0 96.959801 102.0 101.038002 65.0 108.020599 129.0 111.907402 49.0 116.051399 282.0 117.07 127.0 117.696999 67.0 118.066299 999.0 119.0522 96.0 119.073303 41.0 120.903297 103.0 121.911697 43.0 124.067596 43.0 124.879204 80.0 126.055801 58.0 132.080704 72.0 133.016098 53.0 137.930206 56.0 141.070099 172.0 142.066498 51.0 143.057693 38.0 144.080994 183.0 151.026398 265.0 154.064407 62.0 156.082397 124.0 158.094894 99.0 159.082703 69.0 160.079407 43.0 166.066101 76.0 168.080597 98.0 174.092804 40.0 184.091095 48.0 186.091202 194.0 187.096695 51.0 237.030899 63.0 251.048203 93.0 267.080688 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334855 PEPMASS=583.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D9:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334855 SCANS=13316 59.0131 887.0 62.061901 131.0 71.013298 577.0 85.029099 254.0 89.023903 615.0 95.2603 149.0 101.0242 439.0 169.287292 147.0 181.049606 207.0 195.066803 320.0 199.138702 160.0 310.165985 199.0 357.333008 179.0 371.358795 178.0 420.383606 201.0 421.187408 999.0 449.856506 165.0 583.240723 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334856 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 432.1796 Da; putative annotation: N/A; putative formula: C24H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C10:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334856 SCANS=13317 50.743 228.0 51.7808 285.0 51.813702 239.0 57.033001 272.0 59.0131 999.0 71.013397 549.0 73.028603 319.0 75.685997 296.0 81.010002 349.0 85.029404 429.0 89.023903 929.0 101.0242 615.0 103.287003 331.0 116.928497 920.0 117.726097 342.0 138.032394 371.0 139.969894 289.0 149.051498 324.0 153.055695 618.0 278.483704 368.0 419.172485 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334857 PEPMASS=935.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 774.4807 Da; putative annotation: N/A; putative formula: C50H68N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334857 SCANS=13318 71.013 453.0 73.028702 224.0 74.669701 103.0 85.028702 319.0 89.023499 126.0 101.023598 849.0 103.0392 202.0 113.023903 419.0 115.039101 106.0 143.034393 121.0 159.029404 110.0 161.045502 346.0 163.060593 118.0 164.590897 107.0 173.220993 108.0 197.211395 95.0 215.503204 107.0 224.180893 102.0 303.499115 375.0 303.523102 205.0 318.089386 95.0 335.733307 104.0 435.348999 438.0 500.997406 115.0 597.401123 478.0 600.072205 118.0 705.934692 126.0 712.214111 108.0 735.113281 113.0 743.463318 475.0 889.519287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334858 PEPMASS=945.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 784.3529 Da; putative annotation: N/A; putative formula: C60H48O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334858 SCANS=13319 71.013 962.0 71.948898 93.0 72.646797 99.0 73.028702 162.0 80.318604 91.0 82.447403 98.0 83.013 153.0 83.171303 92.0 85.028603 416.0 89.023598 483.0 95.0131 139.0 95.103302 89.0 99.008202 133.0 101.023598 632.0 102.979797 96.0 109.1884 108.0 110.842903 107.0 111.007896 108.0 113.023598 884.0 119.034302 261.0 120.1157 92.0 124.016098 162.0 125.023804 135.0 131.0345 113.0 131.165207 96.0 141.016693 304.0 143.0345 252.0 153.0168 110.0 158.222 106.0 161.045197 417.0 183.027298 267.0 196.111496 87.0 216.127594 87.0 243.048996 325.0 351.747009 95.0 428.587006 94.0 433.557312 118.0 467.301697 319.0 489.278198 148.0 575.321899 182.0 611.344482 405.0 629.355286 267.0 633.330017 122.0 651.334778 212.0 773.39917 999.0 791.408386 302.0 795.378601 255.0 813.387817 717.0 833.423218 309.0 855.396423 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334859 PEPMASS=529.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 348.1927 Da; putative annotation: N/A; putative formula: C14H29N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334859 SCANS=13320 55.9935 17.0 57.033401 32.0 57.713299 19.0 59.012699 948.0 66.7677 17.0 71.012703 632.0 72.991997 25.0 73.028297 288.0 83.012703 63.0 83.048798 22.0 85.028397 254.0 87.007599 37.0 89.0233 637.0 95.012604 39.0 97.028503 52.0 99.007698 63.0 101.0233 999.0 103.039001 166.0 113.0233 394.0 115.038902 33.0 119.033897 344.0 125.023399 27.0 127.039001 32.0 131.033905 42.0 136.586594 20.0 143.033798 121.0 145.049606 29.0 146.460007 19.0 149.0448 21.0 159.029007 56.0 161.044403 303.0 163.060196 206.0 179.055496 45.0 179.833496 20.0 187.9263 20.0 205.070801 86.0 217.639496 40.0 221.154099 58.0 247.081604 86.0 301.750885 22.0 303.503113 55.0 365.195709 30.0 383.207001 631.0 507.848999 21.0 529.265198 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334860 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 300.1208 Da; putative annotation: N/A; putative formula: C14H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334860 SCANS=13321 50.1861 71.0 51.037998 65.0 53.101601 64.0 53.8456 60.0 59.012798 82.0 61.115799 67.0 64.6511 62.0 67.687103 68.0 70.305801 78.0 71.012802 324.0 73.028603 118.0 81.690498 72.0 85.028503 97.0 89.023201 98.0 96.959198 70.0 101.023201 273.0 105.9935 68.0 110.5783 66.0 113.023399 174.0 117.872704 82.0 132.040604 71.0 159.029297 75.0 161.044495 552.0 216.410294 208.0 222.710205 74.0 283.118286 999.0 298.704987 67.0 303.495911 75.0 303.510986 128.0 377.695709 77.0 415.160095 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334861 PEPMASS=431.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 282.0851 Da; putative annotation: N/A; putative formula: C12H14N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334861 SCANS=13322 54.769798 108.0 57.109901 96.0 57.770199 100.0 59.012798 366.0 62.410702 104.0 62.997002 97.0 63.934101 91.0 64.967598 99.0 67.740097 113.0 71.012802 658.0 85.028297 186.0 89.023399 725.0 93.033501 142.0 101.023399 102.0 105.2099 101.0 107.025002 94.0 109.475998 92.0 110.356003 98.0 113.023399 108.0 125.023201 395.0 131.034103 163.0 149.044601 329.0 220.182602 161.0 280.480804 123.0 293.087799 999.0 303.506409 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334862 PEPMASS=333.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX2T2:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334862 SCANS=13323 87.009399 59.0 89.024696 123.0 110.023804 200.0 200.059998 538.0 243.060898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334863 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334863 SCANS=13324 93.033203 19.0 123.043404 11.0 125.022903 16.0 167.033905 999.0 177.990005 22.0 193.013596 175.0 211.040298 14.0 241.049393 12.0 243.066895 44.0 269.045502 305.0 287.056091 293.0 287.18631 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334864 PEPMASS=545.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 352.1482 Da; putative annotation: N/A; putative formula: C16H33PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:QC_mix_NEG_2:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334864 SCANS=13325 56.973 76.0 57.464802 71.0 63.892101 69.0 96.999001 67.0 134.037903 262.0 139.563599 92.0 149.062607 84.0 175.040497 97.0 182.511398 82.0 193.051498 999.0 489.505188 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334865 PEPMASS=595.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 416.148 Da; putative annotation: N/A; putative formula: C23H28O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096983_n:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334865 SCANS=13326 52.9268 84.0 59.012402 761.0 71.012299 317.0 72.991402 103.0 85.693901 92.0 87.007301 107.0 89.022903 356.0 101.022797 324.0 113.023102 169.0 167.071106 113.0 176.717804 112.0 205.0513 151.0 217.0504 140.0 259.7854 103.0 354.075409 150.0 355.084808 151.0 357.098785 186.0 369.098206 648.0 370.109406 115.0 385.131592 173.0 389.125702 175.0 401.125488 223.0 415.139801 245.0 429.123596 167.0 437.377594 117.0 528.81073 123.0 565.192871 365.0 577.192078 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334866 PEPMASS=535.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334866 SCANS=13327 52.6035 26.0 57.033199 38.0 58.671902 34.0 59.012299 52.0 59.247501 31.0 63.111198 29.0 63.334999 35.0 71.012497 46.0 75.007301 395.0 83.012901 43.0 85.028 341.0 86.643799 29.0 91.793602 52.0 95.012802 59.0 101.094002 32.0 113.022903 172.0 124.552399 32.0 135.949295 32.0 173.416 40.0 205.770706 37.0 344.012512 41.0 447.071991 37.0 467.264893 999.0 535.252625 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334867 PEPMASS=891.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 476.2428 Da; putative annotation: N/A; putative formula: C20H32N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334867 SCANS=13328 79.881798 86.0 121.064598 81.0 123.049599 170.0 124.050598 40.0 124.086403 72.0 135.125702 62.0 137.022095 71.0 138.033493 155.0 149.060898 266.0 151.035995 319.0 152.0495 119.0 153.053207 58.0 163.112 82.0 167.066803 95.0 167.429504 31.0 173.062607 51.0 175.075699 215.0 182.019608 278.0 182.063202 74.0 189.090805 74.0 195.029999 104.0 196.038406 456.0 196.172195 47.0 196.690002 30.0 197.047195 999.0 197.362305 43.0 201.016296 62.0 202.065002 58.0 207.020706 39.0 217.086105 412.0 218.091003 181.0 219.025208 61.0 223.003204 53.0 275.055908 38.0 276.987213 53.0 285.014313 76.0 285.205811 44.0 291.070496 37.0 292.985687 59.0 339.014709 26.0 339.115814 43.0 355.034088 113.0 373.199005 120.0 415.141815 330.0 431.198212 30.0 433.224487 42.0 436.86911 36.0 475.2146 67.0 891.217712 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334868 PEPMASS=354.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.0337 Da; putative annotation: N/A; putative formula: C4H10N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl5:scan:5312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334868 SCANS=13329 52.314701 29.0 52.3596 30.0 55.370998 34.0 57.032902 72.0 85.027802 999.0 86.031197 360.0 92.187698 55.0 92.192596 58.0 108.012604 42.0 113.362198 40.0 117.306702 41.0 120.600197 38.0 129.0177 326.0 129.5569 37.0 130.021103 155.0 135.043503 91.0 136.047302 88.0 144.191803 38.0 147.028397 246.0 148.031693 111.0 161.023102 295.0 162.026398 388.0 173.007904 132.0 174.011505 62.0 179.034195 93.0 180.037201 124.0 184.767395 37.0 191.018997 356.0 192.021896 268.0 192.057999 47.0 245.525894 43.0 268.894989 49.0 279.306305 45.0 294.060791 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334869 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinic acid CollisionEnergy:205060 (delta mass: 124.0157 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334869 SCANS=13330 54.7141 28.0 55.831299 29.0 59.012402 28.0 59.322498 28.0 71.012497 116.0 74.023201 47.0 78.957603 32.0 78.965599 30.0 81.033302 45.0 85.028099 77.0 87.007599 80.0 87.0439 691.0 88.039101 268.0 89.213501 29.0 92.061501 33.0 93.033203 258.0 96.958504 40.0 97.028198 74.0 99.0439 40.0 106.637604 30.0 109.028397 74.0 111.043999 173.0 113.034897 36.0 115.0019 46.0 127.039101 92.0 131.033997 94.0 135.248199 34.0 138.148193 33.0 140.071503 50.0 141.018097 51.0 152.994797 155.0 153.016098 65.0 157.133102 37.0 159.903793 35.0 173.044403 247.0 179.056702 41.0 183.028107 45.0 191.055695 999.0 195.026505 67.0 199.004501 63.0 201.037399 67.0 227.032196 50.0 247.070602 217.0 271.083313 381.0 281.113586 90.0 297.059113 59.0 298.141296 41.0 315.072601 667.0 315.106995 50.0 315.167389 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334870 PEPMASS=375.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309059 Benzoic acid + 1O, 1MeO, O-Hex (delta mass: 46.0134 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC1_neg:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334870 SCANS=13331 89.024498 87.0 108.0214 299.0 109.024498 67.0 112.982002 63.0 113.022903 52.0 119.035797 111.0 123.044998 101.0 134.037292 576.0 135.041306 158.0 146.036301 103.0 149.045502 80.0 149.060593 598.0 150.062897 195.0 152.011902 341.0 153.0159 50.0 161.025696 65.0 162.033203 223.0 165.057007 98.0 167.035095 999.0 168.038193 68.0 177.056198 97.0 179.057007 65.0 195.062607 87.0 329.089691 370.0 329.120697 72.0 330.093597 96.0 344.101593 56.0 357.121704 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334871 PEPMASS=907.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 566.1641 Da; putative annotation: N/A; putative formula: C21H27N8O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC29:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334871 SCANS=13332 71.012299 355.0 73.028 372.0 83.012299 155.0 84.529198 38.0 85.027901 51.0 85.719597 33.0 87.006699 44.0 89.023201 376.0 91.908302 49.0 97.028198 239.0 101.023003 999.0 113.023102 279.0 119.033699 218.0 125.023102 90.0 131.033905 73.0 134.982101 37.0 143.034302 133.0 149.055801 40.0 159.029297 42.0 161.044601 937.0 161.057404 50.0 179.055206 365.0 187.061493 48.0 205.071503 55.0 221.066406 613.0 263.078186 44.0 265.093414 64.0 277.662811 36.0 298.803894 39.0 307.105804 168.0 325.948792 40.0 341.109406 243.0 383.119812 190.0 427.146698 636.0 469.161285 158.0 487.167297 146.0 503.161407 68.0 547.185974 281.0 589.201294 673.0 631.210083 75.0 649.223389 173.0 677.960999 43.0 709.244324 450.0 715.519775 46.0 751.257996 333.0 853.814514 46.0 871.296509 174.0 907.276611 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334872 PEPMASS=481.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epitestosterone glucuronide (delta mass: 18.0118 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334872 SCANS=13333 121.438103 28.0 125.187897 27.0 131.344803 29.0 131.442795 39.0 131.448898 42.0 131.459396 42.0 131.4655 38.0 131.473099 75.0 131.478104 36.0 131.483398 143.0 131.492401 89.0 131.497101 121.0 131.507996 48.0 131.520294 38.0 145.341003 30.0 145.764496 28.0 157.014099 107.0 167.294693 32.0 167.813095 27.0 175.025208 52.0 184.696503 39.0 185.539093 31.0 198.708405 39.0 232.811401 32.0 246.800003 29.0 276.555298 35.0 287.200714 40.0 292.743103 35.0 303.196594 181.0 305.211487 151.0 331.950409 34.0 333.206085 131.0 345.204193 41.0 347.222504 259.0 348.228607 38.0 356.920502 26.0 359.22171 134.0 363.21701 285.0 373.238007 74.0 375.217102 458.0 376.221008 90.0 387.214996 35.0 401.232086 135.0 403.588593 30.0 405.227997 214.0 406.232208 44.0 421.222687 280.0 437.43161 29.0 463.233795 999.0 464.237213 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334873 PEPMASS=285.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,8-Difluoro-7-hydroxy-4-methylcumarin (delta mass: 74.0405 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060093:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334873 SCANS=13334 124.016602 81.0 125.024399 48.0 131.520996 11.0 151.003601 17.0 167.034897 13.0 168.006302 94.0 169.014099 211.0 170.017303 11.0 183.029999 36.0 191.035004 10.0 193.014404 14.0 211.012894 10.0 211.024704 999.0 212.028107 62.0 241.050293 29.0 243.030106 20.0 267.050903 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334874 PEPMASS=815.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 312.2339 Da; putative annotation: N/A; putative formula: C16H32N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:3368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334874 SCANS=13335 59.012299 263.0 68.198898 21.0 71.012497 265.0 73.028397 23.0 78.540001 21.0 81.454002 23.0 87.007599 34.0 89.023201 761.0 91.903397 22.0 92.659203 36.0 97.177002 22.0 101.023399 310.0 113.023102 225.0 119.033997 473.0 131.033997 42.0 135.132202 23.0 143.033905 222.0 149.044693 50.0 161.044495 233.0 171.100494 93.0 179.056 683.0 180.716995 25.0 211.134796 24.0 317.212189 23.0 329.235596 999.0 349.241913 28.0 371.244385 32.0 379.212708 133.0 393.269989 47.0 405.229797 108.0 407.248291 154.0 409.261414 209.0 421.264313 34.0 423.280609 36.0 515.914917 26.0 533.306885 170.0 695.348328 475.0 746.161987 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334875 PEPMASS=1119.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 811.0971 Da; putative annotation: N/A; putative formula: C39H29N3O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-WM_n:scan:5613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334875 SCANS=13336 83.012604 68.0 87.007797 730.0 88.010696 62.0 89.023399 88.0 91.087196 25.0 94.591103 22.0 100.039299 39.0 101.0233 50.0 113.023201 96.0 119.0336 36.0 126.055 65.0 138.054993 67.0 142.049393 98.0 150.055405 29.0 154.049194 60.0 168.065094 39.0 170.0448 87.0 225.610001 22.0 290.087189 999.0 291.091095 277.0 305.039001 46.0 857.492188 30.0 870.736511 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334876 PEPMASS=432.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 238.9951 Da; putative annotation: N/A; putative formula: C13H6NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T4_neg_1:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334876 SCANS=13337 51.387199 254.0 59.012901 643.0 71.013199 483.0 72.992302 762.0 85.028801 275.0 113.023499 297.0 126.904297 326.0 152.157104 233.0 218.024307 970.0 220.021301 999.0 225.0439 386.0 227.992294 583.0 253.983398 690.0 256.000214 289.0 294.529907 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334877 PEPMASS=249.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 42.9804 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240901_NEG_B1:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334877 SCANS=13338 50.191299 13.0 57.252201 11.0 67.541199 10.0 93.035301 35.0 94.038696 29.0 99.926102 18.0 111.045799 33.0 112.0494 20.0 136.085999 19.0 147.077805 13.0 160.086105 62.0 161.098495 16.0 162.101105 73.0 165.206604 10.0 187.882507 29.0 190.064407 15.0 191.067505 55.0 193.930298 17.0 205.087204 76.0 206.065704 21.0 206.091293 999.0 206.117096 24.0 221.926407 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334878 PEPMASS=947.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 786.4776 Da; putative annotation: N/A; putative formula: C52H67O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334878 SCANS=13339 66.684601 10.0 71.008301 25.0 71.012802 717.0 71.016701 18.0 72.991898 35.0 73.028503 56.0 83.012901 74.0 85.028503 164.0 87.007698 44.0 89.023399 999.0 89.028702 20.0 95.013 68.0 96.927803 11.0 97.028198 57.0 100.168198 22.0 101.023399 542.0 101.031197 19.0 101.245697 10.0 111.008202 11.0 113.023399 413.0 113.032303 17.0 119.033997 182.0 125.023598 71.0 127.038399 11.0 131.034302 103.0 137.022598 19.0 142.026398 96.0 143.034195 177.0 149.044998 83.0 154.764603 10.0 155.034302 15.0 161.044998 245.0 179.055801 95.0 217.070999 17.0 217.956604 63.0 217.983704 47.0 303.138702 23.0 305.089691 17.0 445.369385 12.0 476.779602 13.0 541.390503 76.0 607.421875 22.0 721.451477 14.0 739.464417 149.0 751.465271 54.0 769.479675 27.0 777.349792 13.0 901.518311 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334879 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 117.1583 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2C_neg:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334879 SCANS=13340 57.0336 20.0 59.012798 26.0 83.049004 21.0 85.028503 54.0 85.064796 49.0 87.044098 20.0 99.007698 92.0 111.080299 22.0 112.984703 13.0 125.096199 16.0 133.028595 31.0 144.044296 27.0 153.090897 19.0 160.039505 56.0 161.005997 71.0 177.127899 13.0 181.122803 13.0 204.011993 999.0 209.154099 36.0 216.989304 23.0 221.060501 33.0 223.133804 75.0 233.155396 20.0 233.190704 50.0 235.133804 144.0 235.170898 16.0 236.136993 29.0 237.033203 27.0 240.989502 14.0 243.138794 56.0 254.985107 33.0 256.025696 13.0 259.170288 20.0 261.186188 17.0 264.066895 39.0 266.872192 21.0 277.144806 24.0 277.181213 104.0 278.183807 22.0 279.066193 14.0 279.160309 28.0 279.196594 32.0 281.028015 344.0 282.979797 27.0 302.984406 15.0 303.1604 12.0 304.982697 15.0 321.134003 21.0 321.171204 182.0 321.208099 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334880 PEPMASS=387.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 46.1773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:3747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334880 SCANS=13341 52.144699 108.0 59.0131 572.0 62.875599 99.0 66.584503 121.0 71.013802 999.0 71.590897 98.0 89.023804 670.0 101.023697 196.0 113.0233 207.0 126.470901 119.0 137.723297 110.0 159.646194 136.0 341.109192 560.0 375.083588 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334881 PEPMASS=867.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 434.2673 Da; putative annotation: N/A; putative formula: C26H42OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_143NEG:scan:6406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334881 SCANS=13342 105.035301 16.0 120.0224 22.0 121.030197 412.0 127.113602 33.0 149.025299 117.0 177.020493 66.0 215.145706 21.0 231.140793 13.0 262.159393 230.0 263.167114 39.0 277.146515 102.0 290.15451 302.0 291.162201 21.0 345.283386 11.0 361.277405 18.0 389.272614 253.0 433.262604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334882 PEPMASS=300.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fenpiclonil (delta mass: 65.9839 Da; putative annotation: N/A; putative formula: C2H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CBQ_CCP:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334882 SCANS=13343 56.135101 126.0 59.2766 119.0 101.439003 112.0 113.786499 116.0 157.029205 225.0 161.023605 173.0 164.926605 151.0 173.024307 159.0 193.005707 882.0 201.019104 928.0 219.1604 684.0 229.013397 860.0 234.980194 209.0 236.996796 257.0 262.973694 344.0 264.9935 999.0 300.968811 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334883 PEPMASS=474.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachybotramide (delta mass: 46.0067 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8256:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334883 SCANS=13344 158.572495 13.0 176.034897 10.0 190.047607 21.0 202.498993 24.0 221.069504 24.0 253.061798 11.0 428.246094 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334884 PEPMASS=309.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334884 SCANS=13345 97.029297 32.0 109.042 45.0 111.013603 17.0 111.021301 254.0 112.036102 57.0 124.027397 227.0 139.088593 25.0 140.068497 166.0 154.124802 40.0 155.078598 27.0 166.037994 28.0 166.065308 55.0 167.123703 56.0 168.092407 147.0 168.105896 14.0 169.100098 252.0 181.0979 145.0 185.881104 29.0 194.110794 15.0 195.084396 60.0 195.117004 15.0 197.130493 294.0 218.954895 16.0 223.102203 32.0 241.121506 940.0 261.079407 70.0 262.2677 17.0 263.103394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334885 PEPMASS=783.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 442.1367 Da; putative annotation: N/A; putative formula: C16H23N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_750_850:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334885 SCANS=13346 59.013 513.0 68.995003 597.0 71.013298 163.0 73.028999 139.0 78.264603 112.0 83.997101 119.0 84.229897 122.0 89.024002 327.0 90.901802 143.0 101.024597 240.0 112.985703 302.0 119.035103 278.0 179.056595 999.0 203.959793 161.0 221.066895 863.0 250.061295 161.0 298.329712 146.0 300.816406 145.0 341.109589 254.0 355.847504 154.0 383.121185 279.0 507.453186 134.0 586.197327 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334886 PEPMASS=443.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 102.0345 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:5752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334886 SCANS=13347 34.969101 62.0 44.9963 123.0 57.031601 185.0 58.0047 53.0 59.011902 247.0 61.157902 53.0 61.983799 53.0 71.010399 247.0 73.027199 309.0 73.823196 53.0 78.958 53.0 81.037102 62.0 83.013702 123.0 83.126404 53.0 84.993401 53.0 87.009598 62.0 88.756599 53.0 89.025497 309.0 96.736 53.0 97.026497 723.0 99.042702 62.0 99.9216 53.0 100.7239 53.0 101.021797 908.0 101.528099 53.0 113.020203 185.0 115.037201 309.0 119.030998 185.0 125.0215 123.0 131.033493 123.0 133.011597 62.0 143.035294 247.0 149.047195 62.0 161.044205 999.0 179.054703 837.0 180.064102 62.0 186.884399 53.0 221.062103 62.0 221.969803 247.0 251.992203 123.0 263.081085 62.0 281.090698 53.0 281.996307 62.0 293.08429 62.0 295.1474 53.0 300.056793 53.0 301.055786 53.0 316.016602 53.0 318.866089 53.0 341.101501 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334887 PEPMASS=547.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thymidine 5'-monophosphate (delta mass: 226.0229 Da; putative annotation: N/A; putative formula: C8H6N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:5795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334887 SCANS=13348 59.0098 34.0 61.9884 34.0 78.956001 34.0 141.020905 53.0 195.003098 53.0 201.018906 19.0 203.018402 19.0 205.031906 19.0 207.101807 19.0 222.930206 19.0 223.177902 19.0 223.285004 19.0 223.450897 19.0 223.625305 19.0 223.835495 19.0 224.104706 34.0 224.311005 19.0 224.496201 19.0 225.012405 53.0 225.740295 19.0 225.940994 34.0 226.535004 19.0 226.742294 19.0 227.897202 19.0 228.094498 19.0 263.073212 34.0 300.987213 34.0 321.048187 999.0 322.96991 67.0 331.064392 34.0 364.908295 19.0 366.919189 19.0 380.991089 19.0 382.119385 19.0 383.015503 67.0 384.921204 19.0 385.746094 19.0 386.862 19.0 401.017792 19.0 402.891602 19.0 405.018585 19.0 415.110107 19.0 420.994995 19.0 422.923492 19.0 426.927185 34.0 466.904907 34.0 484.174011 34.0 529.240784 34.0 547.080505 96.0 547.257996 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334888 PEPMASS=166.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)phenol (delta mass: 43.0048 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_D:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334888 SCANS=13349 83.012398 50.0 83.048698 16.0 85.028099 13.0 93.033203 12.0 99.0438 20.0 108.020302 40.0 108.044098 74.0 109.028198 62.0 122.036102 208.0 123.0439 999.0 136.0392 97.0 137.023193 48.0 138.054901 190.0 149.008606 22.0 164.034393 16.0 166.050201 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334889 PEPMASS=535.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloe emodin (delta mass: 266.0716 Da; putative annotation: N/A; putative formula: C14H19O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_507:scan:7867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334889 SCANS=13350 60.6278 65.0 66.5849 77.0 91.909599 191.0 101.795097 79.0 112.987297 74.0 124.415802 81.0 138.176498 71.0 183.045898 521.0 195.045105 139.0 211.040298 196.0 223.039902 144.0 224.231003 78.0 239.035294 999.0 240.043304 900.0 241.0504 198.0 268.037506 184.0 269.045105 309.0 270.580414 74.0 284.779114 79.0 297.419708 82.0 298.624786 77.0 349.621002 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334890 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 83.4232 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S016:scan:9184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334890 SCANS=13351 106.041901 133.0 107.042198 134.0 107.052498 45.0 136.075699 999.0 178.053299 515.0 216.033798 724.0 218.998505 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334891 PEPMASS=661.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334891 SCANS=13352 51.761398 221.0 58.470901 258.0 67.168602 248.0 74.062401 266.0 75.874001 288.0 119.390999 280.0 122.659897 255.0 131.041199 296.0 299.165894 999.0 321.147095 843.0 461.219391 617.0 593.262878 937.0 615.240112 981.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334892 PEPMASS=653.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 492.3819 Da; putative annotation: N/A; putative formula: C30H52O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334892 SCANS=13353 53.3302 28.0 54.534801 27.0 57.033001 45.0 59.0098 37.0 59.012299 442.0 63.732201 36.0 71.012299 999.0 72.991501 108.0 73.028 293.0 74.964996 35.0 82.448097 38.0 83.0121 83.0 85.028 358.0 87.007103 51.0 89.022797 392.0 95.012703 54.0 99.007202 119.0 101.022903 949.0 107.311897 38.0 112.984299 70.0 113.022903 557.0 119.033501 102.0 121.028198 48.0 125.022903 52.0 125.095901 316.0 143.033707 76.0 152.994705 136.0 159.028793 139.0 161.044296 628.0 161.056595 51.0 170.214493 37.0 179.054703 67.0 187.096603 396.0 190.992401 36.0 191.820602 33.0 255.233093 56.0 473.2547 35.0 607.421082 381.0 642.475098 37.0 653.447021 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334893 PEPMASS=569.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 228.0848 Da; putative annotation: N/A; putative formula: C2H13N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334893 SCANS=13354 51.117401 74.0 58.0555 72.0 67.3442 89.0 68.366302 81.0 71.012497 92.0 74.332802 81.0 80.408401 93.0 84.0709 93.0 89.023003 282.0 91.943298 79.0 95.774399 80.0 97.863297 90.0 101.022903 151.0 107.860802 78.0 119.023102 99.0 119.0336 141.0 127.332901 99.0 146.596802 95.0 179.055801 144.0 341.1091 999.0 508.66391 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334894 PEPMASS=412.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(5-Nitro-1H-indol-3-yl)ethan-1-one (delta mass: 209.1487 Da; putative annotation: N/A; putative formula: C7H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334894 SCANS=13355 59.014 27.0 134.037796 275.0 145.027405 85.0 160.0159 67.0 161.022202 22.0 178.027206 94.0 178.036804 47.0 203.056198 999.0 204.053207 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334895 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 112.0163 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334895 SCANS=13356 57.0336 100.0 59.012798 804.0 69.033401 60.0 71.012901 415.0 72.991997 281.0 73.028503 345.0 75.007797 278.0 81.033798 98.0 83.049301 86.0 85.028603 266.0 87.007698 311.0 87.0439 87.0 89.023399 383.0 95.012802 138.0 95.049301 64.0 97.028297 132.0 99.007698 91.0 99.044098 194.0 101.023598 267.0 109.028397 108.0 111.007896 100.0 111.044197 140.0 113.023499 186.0 113.059799 82.0 115.002701 91.0 115.039299 126.0 123.044197 68.0 125.023399 93.0 127.0392 95.0 129.018295 216.0 129.054993 122.0 131.034393 77.0 138.055405 95.0 139.003204 75.0 141.054794 59.0 145.050293 58.0 159.065704 141.0 163.060394 140.0 189.040802 85.0 195.102203 58.0 205.098404 75.0 225.681 93.0 231.113693 166.0 235.081894 65.0 249.088898 97.0 249.124695 149.0 257.103088 76.0 275.113312 301.0 293.084991 304.0 293.120514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334896 PEPMASS=561.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorogenic acid, methyl ester (delta mass: 194.0572 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334896 SCANS=13357 91.7985 24.0 109.028198 22.0 123.044197 11.0 133.028198 88.0 134.036301 24.0 135.033203 17.0 135.0439 999.0 136.047501 29.0 159.044098 15.0 161.0233 836.0 162.026596 13.0 175.0401 15.0 179.017593 17.0 179.021896 14.0 179.033905 786.0 180.038193 21.0 193.049194 21.0 269.045288 51.0 284.032501 14.0 285.040802 19.0 349.091888 58.0 367.103088 210.0 529.136108 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334897 PEPMASS=213.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_29:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334897 SCANS=13358 92.957497 60.0 112.944 32.0 125.167198 62.0 126.907402 194.0 127.962097 33.0 141.031601 189.0 150.950394 51.0 169.038498 999.0 169.948898 57.0 180.988693 70.0 185.044403 138.0 194.850693 216.0 197.978104 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334898 PEPMASS=353.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 156.0591 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334898 SCANS=13359 58.959099 39.0 59.014198 857.0 74.954597 27.0 94.312698 28.0 102.949303 419.0 118.944504 112.0 119.051201 36.0 130.889496 113.0 135.045807 226.0 141.005402 118.0 141.018005 40.0 146.939499 566.0 155.168594 27.0 161.024994 61.0 163.040894 45.0 174.879196 278.0 175.040604 36.0 179.035995 339.0 190.930298 62.0 191.056503 250.0 193.051407 35.0 218.870605 121.0 219.138596 25.0 236.880096 109.0 250.066605 29.0 251.071899 70.0 262.065399 52.0 263.072815 114.0 264.080109 88.0 278.097809 30.0 279.068207 530.0 279.106506 37.0 280.860992 26.0 293.083588 47.0 294.091492 314.0 295.0625 172.0 307.062592 113.0 310.0867 149.0 321.0784 49.0 322.085602 340.0 323.056885 737.0 335.101898 29.0 337.076385 43.0 338.081085 999.0 338.132812 50.0 353.104889 574.0 353.157288 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334899 PEPMASS=521.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 180.0422 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run522:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334899 SCANS=13360 71.013802 49.0 89.024399 128.0 97.029503 11.0 101.024399 100.0 113.024498 58.0 119.035004 104.0 125.024399 88.0 131.035004 24.0 137.024506 23.0 143.035004 39.0 149.045502 13.0 151.0401 177.0 161.045593 49.0 179.056198 112.0 202.078796 27.0 221.066696 81.0 263.077209 41.0 323.098297 999.0 323.11731 10.0 443.11969 34.0 475.145813 120.0 521.151611 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334900 PEPMASS=496.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 317.1841 Da; putative annotation: N/A; putative formula: C15H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334900 SCANS=13361 55.405102 111.0 59.013 604.0 59.566898 132.0 64.669296 109.0 65.695198 111.0 71.013 331.0 73.085297 118.0 77.991798 130.0 85.029099 240.0 89.0243 295.0 94.056702 130.0 101.0243 597.0 113.024399 275.0 141.891205 136.0 161.045303 230.0 234.155701 145.0 287.115204 168.0 291.182404 503.0 294.351196 139.0 322.09201 144.0 453.234192 999.0 496.14679 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334901 PEPMASS=337.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 158.1304 Da; putative annotation: N/A; putative formula: C9H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334901 SCANS=13362 51.522301 45.0 55.018101 81.0 58.005402 83.0 59.0131 999.0 71.013397 831.0 72.9925 124.0 73.0289 264.0 75.246803 53.0 83.013496 136.0 85.029198 465.0 89.024101 212.0 94.596298 56.0 99.008499 83.0 101.0242 563.0 105.109001 61.0 112.165398 64.0 113.024399 218.0 119.034897 215.0 125.024597 57.0 132.810394 56.0 159.0298 108.0 161.045303 343.0 162.842407 60.0 239.681198 65.0 277.1297 118.0 337.186401 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334902 PEPMASS=492.899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 151.7904 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334902 SCANS=13363 50.34 141.0 59.012299 348.0 71.012299 749.0 75.007301 590.0 79.149399 164.0 89.022797 529.0 96.958603 785.0 97.028099 212.0 101.022903 555.0 113.023003 423.0 113.271301 171.0 117.967003 160.0 118.964897 394.0 119.604103 149.0 127.000603 269.0 129.919296 187.0 141.015305 238.0 142.964401 172.0 146.960098 304.0 149.044693 819.0 150.048096 205.0 153.657593 183.0 161.045197 408.0 174.955093 217.0 175.385605 192.0 175.715393 169.0 179.054993 313.0 180.911606 179.0 186.929398 245.0 221.066498 519.0 289.040009 999.0 321.28949 209.0 341.106903 239.0 351.156586 195.0 357.104492 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334903 PEPMASS=607.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 184.11 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run63:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334903 SCANS=13364 83.050201 104.0 93.034599 35.0 101.024399 40.0 109.029503 124.0 111.045197 463.0 113.024498 39.0 121.029602 36.0 123.045197 358.0 127.0401 20.0 137.024399 208.0 139.0401 15.0 143.035004 16.0 155.035004 398.0 161.045502 118.0 173.045593 16.0 175.0401 102.0 193.050598 59.0 235.061203 10.0 267.087311 15.0 285.0979 56.0 299.077209 90.0 317.087708 52.0 405.118805 157.0 423.129395 362.0 449.108704 62.0 455.119293 30.0 543.15033 63.0 561.160278 999.0 561.233276 422.0 607.165771 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334904 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2089 Da; putative annotation: 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:12413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334904 SCANS=13365 50.216801 56.0 59.013 192.0 59.9189 63.0 64.0662 76.0 66.4431 70.0 71.0131 312.0 74.369301 68.0 75.637497 63.0 77.229103 72.0 77.4104 70.0 87.008202 74.0 89.024002 224.0 90.680702 70.0 91.551003 57.0 91.913803 92.0 97.5373 70.0 100.249199 68.0 101.0242 276.0 109.590302 72.0 112.522903 71.0 112.985603 179.0 113.024399 242.0 121.1026 82.0 146.961395 103.0 173.091599 90.0 174.9561 230.0 196.476593 70.0 209.460007 79.0 222.303604 96.0 223.134003 113.0 235.169907 92.0 271.227509 80.0 275.201599 220.0 293.212494 999.0 294.215515 202.0 315.885315 87.0 344.696808 86.0 455.266388 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334905 PEPMASS=251.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 86.0383 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334905 SCANS=13366 55.021702 227.0 57.044399 116.0 57.052399 154.0 59.015598 999.0 71.015503 495.0 73.030899 349.0 75.011002 44.0 83.013199 70.0 85.0308 518.0 87.0093 95.0 87.048203 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334906 PEPMASS=511.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl beta-D-glucopyranoside (delta mass: 192.0629 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334906 SCANS=13367 50.562 70.0 50.655899 74.0 50.929798 66.0 51.619499 61.0 52.650799 59.0 59.013199 327.0 69.207802 66.0 71.013397 568.0 72.104103 67.0 73.028999 324.0 83.013496 206.0 83.997597 76.0 85.029198 419.0 89.0242 153.0 91.913101 142.0 94.933502 71.0 97.1269 85.0 99.008698 133.0 101.0243 861.0 103.040199 91.0 112.985901 176.0 113.024498 357.0 113.602203 78.0 114.825104 76.0 117.080704 79.0 125.024498 112.0 137.241302 77.0 148.931 82.0 159.029999 117.0 161.045502 283.0 174.955597 95.0 210.056396 86.0 247.796997 90.0 294.254791 86.0 319.212402 999.0 395.339111 94.0 430.261108 93.0 431.091187 91.0 465.270508 277.0 466.274902 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334907 PEPMASS=352.852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 191.8063 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2042_neg:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334907 SCANS=13368 54.5741 15.0 55.000999 13.0 59.013302 106.0 66.082703 18.0 71.013496 216.0 73.029099 59.0 74.270302 13.0 78.916199 28.0 78.918602 383.0 79.631401 13.0 80.916603 999.0 80.929901 24.0 85.029297 68.0 89.0243 31.0 94.030296 16.0 99.008598 48.0 101.0243 207.0 113.024399 161.0 116.906998 117.0 125.0242 22.0 138.669693 16.0 143.035095 27.0 159.029495 60.0 161.045395 293.0 164.919006 24.0 166.916794 39.0 180.818695 29.0 180.826904 357.0 184.926804 28.0 189.039993 64.0 210.935593 14.0 221.298401 14.0 222.818604 15.0 280.848999 14.0 306.953613 52.0 321.066315 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334908 PEPMASS=405.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 212.0891 Da; putative annotation: N/A; putative formula: C11H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334908 SCANS=13369 51.412201 44.0 54.375301 50.0 55.110401 46.0 59.013599 59.0 71.264297 44.0 72.993202 98.0 75.601402 53.0 75.657097 56.0 89.024399 85.0 102.675598 62.0 103.003197 125.0 113.024399 245.0 131.034607 92.0 179.393204 60.0 193.0354 999.0 208.581696 62.0 211.034393 522.0 225.007797 89.0 229.031906 146.0 235.713898 69.0 271.043091 133.0 285.021515 350.0 405.070587 744.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334909 PEPMASS=647.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.2996 Da; putative annotation: N/A; putative formula: C30H38N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334909 SCANS=13370 52.798401 31.0 59.012501 117.0 67.547302 30.0 71.012604 259.0 73.028397 76.0 85.028198 42.0 99.007103 49.0 101.0233 162.0 112.984398 76.0 113.023499 169.0 113.059502 130.0 113.483704 28.0 135.785004 32.0 151.136703 32.0 159.027893 37.0 161.044601 358.0 179.403 36.0 190.725204 32.0 204.989502 31.0 325.219604 36.0 335.964508 32.0 347.273285 31.0 379.267914 40.0 432.625885 30.0 439.285706 165.0 442.378815 31.0 601.339478 999.0 647.345825 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334910 PEPMASS=361.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 212.1778 Da; putative annotation: N/A; putative formula: C13H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334910 SCANS=13371 58.004501 44.0 59.012299 617.0 65.401703 33.0 67.702301 31.0 67.814796 169.0 70.135399 30.0 71.012299 640.0 72.991798 72.0 73.027901 52.0 85.028 120.0 89.022903 901.0 101.023102 267.0 103.038597 198.0 113.022903 115.0 119.033699 142.0 127.038696 39.0 131.033905 144.0 131.685501 32.0 149.044495 300.0 161.022705 74.0 163.060196 121.0 164.396103 28.0 179.145203 28.0 197.154007 629.0 199.169693 169.0 203.748398 27.0 211.169601 999.0 212.729599 33.0 360.716614 109.0 360.881714 35.0 361.169189 113.0 361.223206 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334911 PEPMASS=457.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 296.1633 Da; putative annotation: N/A; putative formula: C17H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_3RF16378_NEG:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334911 SCANS=13372 54.491299 32.0 59.012402 117.0 64.497704 27.0 67.787598 187.0 71.012497 307.0 73.028099 65.0 85.028099 47.0 87.007103 33.0 89.023201 177.0 99.007401 46.0 99.0438 29.0 101.023201 227.0 112.984299 32.0 113.023201 179.0 119.033997 80.0 135.080704 251.0 143.033798 63.0 147.044601 38.0 159.028397 69.0 161.031296 39.0 161.044601 654.0 179.055496 35.0 185.0802 63.0 231.138702 69.0 236.570297 27.0 275.113892 558.0 354.4328 29.0 393.192505 999.0 411.2034 405.0 413.034485 36.0 457.213501 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334912 PEPMASS=699.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 550.2058 Da; putative annotation: N/A; putative formula: C20H34N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334912 SCANS=13373 53.7131 85.0 59.012402 214.0 61.965302 74.0 71.012398 302.0 89.023003 755.0 97.005997 154.0 99.0075 718.0 101.023003 140.0 113.023201 462.0 119.034401 85.0 131.0336 206.0 149.044601 999.0 161.044205 247.0 191.055893 458.0 214.633896 76.0 233.065704 165.0 293.087585 204.0 311.097687 87.0 398.531494 77.0 474.453094 76.0 653.246277 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334913 PEPMASS=1469.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00386053-01!6-[4-(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl-3-hydroxy-5-pentadecylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 780.4071 Da; putative annotation: N/A; putative formula: C41H52N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3222:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334913 SCANS=13374 85.0317 19.0 87.008003 13.0 88.012001 12.0 91.024498 18.0 95.015297 13.0 99.007401 14.0 103.055801 12.0 105.036201 20.0 111.004898 12.0 113.024902 156.0 115.001602 21.0 117.017403 19.0 123.0448 45.0 127.199898 10.0 129.019608 49.0 133.016602 13.0 149.023193 122.0 157.015305 14.0 167.034195 999.0 168.043304 34.0 169.847305 11.0 175.023804 218.0 185.1203 11.0 259.316101 11.0 281.237305 17.0 299.545685 11.0 301.252289 57.0 314.234711 15.0 344.736206 14.0 345.244507 853.0 346.246613 78.0 363.252106 131.0 425.305298 52.0 433.021393 13.0 457.267303 10.0 513.286804 39.0 513.360229 11.0 520.691772 16.0 521.27478 716.0 521.400024 11.0 522.279907 180.0 522.889771 13.0 523.281616 11.0 539.289185 42.0 540.28833 34.0 547.997192 11.0 645.332214 17.0 689.317688 278.0 690.317017 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334914 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 85.9888 Da; putative annotation: N/A; putative formula: C5H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334914 SCANS=13375 18.7733 57.0 38.0019 170.0 38.0219 79.0 38.127399 62.0 38.173199 91.0 38.2738 96.0 41.163502 51.0 41.998199 255.0 44.278599 51.0 44.641102 51.0 44.748901 51.0 45.549702 51.0 45.823101 51.0 45.9688 51.0 46.487801 51.0 46.5546 51.0 46.864601 51.0 46.897099 51.0 47.9879 51.0 50.002102 278.0 51.616699 51.0 60.425301 51.0 60.587601 51.0 61.420799 51.0 63.011501 51.0 63.507999 51.0 64.369904 51.0 65.014603 392.0 65.369301 91.0 65.632698 51.0 66.579803 57.0 67.0187 352.0 67.030502 999.0 67.0401 85.0 69.009499 250.0 90.393402 131.0 94.032204 68.0 100.0084 369.0 101.014503 153.0 122.091003 57.0 123.063797 267.0 125.385597 57.0 126.009201 579.0 128.204605 153.0 128.532501 91.0 132.406296 57.0 136.376602 57.0 136.937897 142.0 148.169495 57.0 152.010803 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334915 PEPMASS=388.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 209.0622 Da; putative annotation: N/A; putative formula: C9H11N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334915 SCANS=13376 59.013699 774.0 64.952003 74.0 66.257896 74.0 68.9991 64.0 71.014 403.0 72.017303 129.0 73.029602 96.0 75.368797 77.0 79.574097 71.0 80.965202 108.0 89.024597 999.0 90.027901 275.0 91.128799 72.0 97.184097 68.0 101.024597 589.0 102.027802 171.0 112.985901 361.0 113.024498 330.0 113.398201 80.0 114.028 131.0 116.071899 103.0 116.928596 89.0 119.035004 212.0 120.038597 93.0 136.971695 92.0 144.038605 98.0 160.645401 74.0 161.045502 178.0 162.048798 166.0 179.056396 830.0 179.300095 81.0 180.059906 680.0 184.059494 157.0 206.898102 75.0 221.067596 92.0 221.109207 90.0 222.070206 233.0 247.069702 72.0 318.059113 129.0 320.053711 987.0 342.113586 148.0 388.09201 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334916 PEPMASS=369.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 220.0214 Da; putative annotation: N/A; putative formula: C7H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2546:scan:3674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334916 SCANS=13377 57.037601 98.0 59.012001 125.0 71.0149 110.0 72.997498 56.0 73.028801 125.0 85.026199 60.0 85.0326 30.0 95.012901 63.0 99.010101 146.0 101.026001 392.0 113.0243 518.0 115.005699 453.0 115.013702 70.0 131.033401 428.0 139.047302 77.0 157.012695 305.0 161.009094 165.0 175.025208 709.0 193.033493 813.0 195.057602 45.0 235.054901 349.0 309.045898 457.0 325.109009 176.0 369.066986 999.0 369.105804 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334917 PEPMASS=595.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 416.133 Da; putative annotation: N/A; putative formula: C29H21OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334917 SCANS=13378 59.012798 520.0 65.610497 54.0 71.012901 362.0 73.028603 94.0 73.493896 65.0 73.935402 64.0 85.028198 78.0 87.007698 55.0 89.023201 469.0 101.023598 523.0 113.023201 351.0 119.033699 287.0 125.023201 206.0 126.0187 116.0 127.050102 161.0 128.034302 999.0 128.317596 62.0 130.0858 106.0 143.0336 164.0 161.044907 505.0 179.055298 186.0 195.076294 88.0 197.1987 54.0 203.054398 57.0 215.072296 56.0 220.171295 56.0 221.065506 212.0 225.086899 86.0 227.139801 254.0 238.083694 597.0 239.067093 229.0 245.066605 109.0 255.110306 276.0 256.093201 272.0 263.076813 153.0 271.084686 58.0 294.183289 74.0 305.086487 107.0 323.097687 199.0 338.172089 155.0 355.19931 85.0 404.472809 59.0 420.907593 55.0 433.134308 100.0 466.23349 138.0 533.278076 88.0 577.260925 144.0 595.275208 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334918 PEPMASS=418.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucose 1,6-bisphosphate (delta mass: 79.9662 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334918 SCANS=13379 54.447498 37.0 75.209503 41.0 78.958 82.0 96.968903 86.0 97.270699 37.0 158.924301 316.0 174.571899 41.0 176.935394 213.0 220.133102 41.0 223.001297 115.0 244.754303 37.0 302.968292 55.0 320.978088 999.0 338.990387 210.0 418.952606 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334919 PEPMASS=695.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 212.0233 Da; putative annotation: N/A; putative formula: C12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334919 SCANS=13380 53.9272 29.0 59.013199 35.0 59.667198 28.0 63.593601 35.0 64.121498 31.0 65.992401 27.0 71.013298 64.0 73.010101 37.0 75.525597 32.0 83.049896 52.0 101.0242 35.0 121.029503 54.0 123.008598 85.0 125.0242 307.0 125.987198 39.0 130.043396 37.0 135.045303 54.0 151.003403 47.0 152.661804 38.0 161.024307 103.0 169.014008 999.0 170.017502 59.0 175.040207 113.0 177.018906 40.0 181.245895 37.0 193.050201 69.0 211.024597 237.0 217.050598 45.0 271.04599 185.0 300.999298 73.0 308.528687 43.0 313.056396 181.0 332.360291 40.0 465.068695 111.0 505.589294 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334920 PEPMASS=476.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 301.098 Da; putative annotation: N/A; putative formula: C15H16N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Da:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334920 SCANS=13381 55.017899 33.0 57.033798 104.0 59.0131 172.0 63.961498 26.0 64.969498 76.0 71.0131 307.0 72.992302 62.0 73.028702 23.0 75.008102 539.0 83.013298 34.0 85.0289 732.0 87.008102 98.0 89.023598 30.0 93.033997 36.0 95.013397 88.0 99.008301 125.0 103.003197 29.0 113.0242 605.0 115.003403 64.0 116.011101 23.0 117.019096 53.0 121.029198 23.0 129.019302 49.0 132.081604 25.0 134.097397 56.0 137.024094 22.0 141.001404 853.0 142.004395 11.0 157.013794 23.0 175.024796 86.0 178.087402 12.0 184.991806 10.0 198.059402 999.0 199.062897 44.0 214.054504 20.0 242.048294 39.0 300.091003 557.0 301.092712 40.0 414.124115 30.0 432.132904 36.0 458.110809 43.0 476.122589 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334921 PEPMASS=425.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 264.1578 Da; putative annotation: N/A; putative formula: C12H24O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334921 SCANS=13382 51.323502 17.0 51.786499 18.0 55.0177 101.0 56.789101 17.0 57.033298 71.0 59.012501 569.0 69.033401 20.0 69.763603 107.0 71.008499 37.0 71.012497 999.0 72.991699 31.0 73.028099 329.0 74.191498 19.0 78.957802 27.0 79.955803 25.0 81.033203 27.0 83.012604 146.0 85.028198 424.0 87.0075 51.0 89.023003 123.0 95.012604 85.0 96.779503 41.0 96.9589 36.0 97.028099 34.0 99.0075 129.0 101.016502 32.0 101.023102 775.0 113.022903 377.0 116.07 34.0 119.033699 47.0 125.022903 43.0 127.050003 28.0 143.033707 74.0 159.028793 88.0 159.730194 21.0 161.044296 426.0 179.053894 24.0 263.149689 758.0 365.895996 19.0 425.200989 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334922 PEPMASS=549.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 370.0316 Da; putative annotation: N/A; putative formula: C12H11N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334922 SCANS=13383 55.043701 128.0 58.835602 139.0 59.014 647.0 69.357597 143.0 71.014099 999.0 73.029602 331.0 85.0299 182.0 89.024498 283.0 97.029602 278.0 101.024696 799.0 113.024597 190.0 119.036499 136.0 145.617798 150.0 161.045197 987.0 164.810699 137.0 179.050903 436.0 214.812698 355.0 221.046997 309.0 263.041687 170.0 295.069794 143.0 304.796997 244.0 304.833801 308.0 321.625305 163.0 383.067413 349.0 472.856598 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334923 PEPMASS=341.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 174.1048 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:7423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334923 SCANS=13384 54.3591 14.0 57.034401 37.0 57.797699 11.0 59.013699 32.0 61.988201 24.0 65.003197 24.0 69.3237 26.0 69.328003 82.0 81.030197 19.0 81.0345 304.0 82.037697 20.0 83.013802 150.0 89.023903 27.0 99.925797 17.0 103.919899 22.0 104.927498 18.0 123.036797 27.0 123.045097 388.0 124.048103 32.0 125.024399 181.0 132.0578 44.0 151.003693 48.0 151.076202 81.0 161.096802 34.0 164.047806 18.0 166.026199 15.0 167.034805 999.0 167.647095 14.0 168.0383 77.0 177.091904 113.0 178.094498 14.0 179.035004 20.0 183.011703 27.0 187.0979 25.0 187.112595 144.0 212.362198 14.0 218.686493 15.0 250.293396 15.0 254.987701 19.0 291.196411 15.0 341.139008 598.0 341.173798 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334924 PEPMASS=723.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 382.1132 Da; putative annotation: N/A; putative formula: C15H28O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:5875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334924 SCANS=13385 43.006699 54.0 97.0205 54.0 101.0214 85.0 141.014206 138.0 143.037399 85.0 143.992096 54.0 156.981506 31.0 161.039703 999.0 179.050293 315.0 207.055298 31.0 221.070694 54.0 263.082214 54.0 281.094696 108.0 305.084991 54.0 323.098694 31.0 341.099304 407.0 383.128204 138.0 425.128601 138.0 442.923615 31.0 443.130615 200.0 453.12381 31.0 458.061493 31.0 486.914612 31.0 503.158508 154.0 525.264893 31.0 529.117798 31.0 545.099976 31.0 549.143372 31.0 561.050293 31.0 562.932678 31.0 563.856689 31.0 564.911804 31.0 577.997314 31.0 579.035095 31.0 580.879578 31.0 581.008423 31.0 598.344788 31.0 598.791809 31.0 598.908691 31.0 602.87738 31.0 602.99823 31.0 606.447327 31.0 663.083191 54.0 678.941223 31.0 679.168213 31.0 679.329407 31.0 686.833618 31.0 696.999695 31.0 723.22937 85.0 723.611206 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334925 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:9389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334925 SCANS=13386 59.013199 403.0 62.797901 89.0 71.013298 303.0 83.049896 386.0 83.507103 74.0 85.028999 104.0 86.150299 88.0 88.5457 96.0 89.0242 711.0 91.914101 165.0 94.718697 79.0 101.0243 344.0 106.165604 88.0 109.029404 305.0 112.985603 685.0 113.0243 208.0 119.035004 258.0 121.029404 151.0 125.024597 123.0 135.271194 84.0 144.4561 89.0 154.650803 88.0 162.0215 105.0 165.055298 117.0 169.014404 270.0 180.973099 104.0 189.091995 638.0 190.012299 97.0 205.086899 356.0 211.025604 104.0 222.581604 101.0 237.113205 214.0 242.596207 105.0 293.118103 115.0 295.133301 564.0 296.13739 103.0 301.035187 157.0 311.128998 213.0 327.013885 124.0 327.124207 115.0 329.978088 110.0 345.420898 120.0 359.149994 999.0 360.153107 256.0 435.606812 97.0 485.974609 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334926 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RZM_BESC-904-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run616:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334926 SCANS=13387 59.0131 291.0 59.600101 104.0 62.654499 111.0 67.653999 93.0 71.013298 421.0 76.969398 151.0 89.024101 612.0 93.034302 112.0 94.980103 317.0 101.0242 182.0 113.024101 180.0 119.034103 198.0 121.029198 433.0 123.044899 510.0 132.979294 116.0 136.400406 101.0 167.120804 110.0 179.056702 190.0 196.733795 112.0 205.017303 244.0 223.028 136.0 249.024002 999.0 259.597107 114.0 267.034698 314.0 285.045197 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334927 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 268.1313 Da; putative annotation: N/A; putative formula: C14H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B7:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334927 SCANS=13388 59.013199 999.0 59.313 145.0 71.013199 478.0 78.347099 154.0 88.104797 171.0 89.024101 762.0 98.543404 174.0 101.024498 403.0 108.359802 158.0 119.035202 222.0 120.406197 192.0 161.097397 360.0 163.634094 165.0 179.107895 295.0 196.074707 250.0 241.773499 183.0 267.125214 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334928 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H1:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334928 SCANS=13389 59.013199 999.0 67.269501 114.0 70.981796 131.0 71.013397 604.0 85.007401 350.0 85.029297 132.0 85.670502 128.0 89.0243 328.0 90.374397 148.0 92.704102 133.0 101.024399 389.0 107.9618 148.0 117.013397 135.0 119.035797 147.0 123.0811 130.0 136.758102 136.0 150.704895 159.0 152.0849 390.0 153.092499 875.0 161.046295 368.0 169.087296 242.0 183.687805 149.0 198.318893 143.0 205.123596 257.0 223.133499 291.0 275.191101 145.0 290.443604 142.0 300.313995 159.0 385.1875 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334929 PEPMASS=522.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 343.273 Da; putative annotation: N/A; putative formula: C20H41NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334929 SCANS=13390 51.928398 248.0 59.012199 626.0 60.8909 317.0 71.012199 976.0 82.207199 312.0 85.028 560.0 89.023201 608.0 97.977097 277.0 101.023102 940.0 112.9842 357.0 113.0233 598.0 119.226601 254.0 140.3974 277.0 152.223297 304.0 152.995193 337.0 156.044296 324.0 159.029297 430.0 161.044403 479.0 256.484711 314.0 314.269196 448.0 340.22229 352.0 476.324493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334930 PEPMASS=231.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_BQ:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334930 SCANS=13391 80.921799 42.0 87.560303 40.0 102.276497 42.0 124.015198 99.0 124.025398 47.0 140.959396 147.0 143.050201 68.0 156.954803 141.0 157.028305 109.0 158.035904 98.0 159.044205 967.0 161.023193 111.0 175.038498 53.0 182.896698 84.0 184.875793 165.0 184.949402 569.0 185.023193 275.0 187.038895 122.0 202.886993 269.0 203.0345 478.0 213.018005 146.0 214.921005 283.0 224.214401 100.0 231.029694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334931 PEPMASS=218.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Untitled CollisionEnergy:205060 (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CY:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334931 SCANS=13392 62.617802 14.0 77.231102 13.0 90.033997 20.0 99.924599 34.0 118.029404 25.0 127.869202 207.0 128.877106 19.0 131.037003 15.0 142.0289 101.0 159.031601 96.0 159.859299 173.0 172.340897 16.0 174.037598 15.0 174.042007 16.0 174.055298 999.0 190.032303 20.0 215.423996 13.0 217.849594 76.0 218.046494 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334932 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:13324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334932 SCANS=13393 45.640202 77.0 59.013802 467.0 60.017502 117.0 71.014099 299.0 85.029404 84.0 85.833504 92.0 89.024597 477.0 98.793999 76.0 101.024803 260.0 113.024597 590.0 113.036201 105.0 138.874298 76.0 161.046005 528.0 162.051102 154.0 179.055496 365.0 180.060303 112.0 213.588104 67.0 221.067001 276.0 222.070801 131.0 252.547699 75.0 323.101288 105.0 324.102295 95.0 426.132599 150.0 503.161987 273.0 504.166687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334933 PEPMASS=627.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 384.1271 Da; putative annotation: N/A; putative formula: C17H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_0:scan:4389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334933 SCANS=13394 60.7673 11.0 96.044296 19.0 110.023804 23.0 111.0186 30.0 112.984299 15.0 139.013702 10.0 140.034302 99.0 153.029404 721.0 153.059402 12.0 154.033005 17.0 155.081497 84.0 165.028702 11.0 183.039993 199.0 199.071503 103.0 242.066696 13.0 242.984695 12.0 243.0616 999.0 243.097198 158.0 243.123093 17.0 244.064606 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334934 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334934 SCANS=13395 59.013699 264.0 70.127296 25.0 71.013802 136.0 83.4095 23.0 87.008797 32.0 89.024399 323.0 91.023003 23.0 91.220398 20.0 95.934898 26.0 97.007004 29.0 101.024399 158.0 103.887703 22.0 105.761703 25.0 108.021896 92.0 113.024498 165.0 114.208504 21.0 119.035103 277.0 131.0354 27.0 135.045197 274.0 135.067398 26.0 143.035202 55.0 147.896698 26.0 147.904999 42.0 147.913605 51.0 147.922394 68.0 147.930603 40.0 151.0401 27.0 153.055893 71.0 161.046005 47.0 170.8255 21.0 171.153198 23.0 173.498795 40.0 175.993393 23.0 179.056107 121.0 202.078796 999.0 202.089493 18.0 202.095703 244.0 202.100494 146.0 202.107193 69.0 204.194107 22.0 207.677002 25.0 226.039795 23.0 227.042694 43.0 242.244797 22.0 315.073486 38.0 315.090912 31.0 315.108612 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334935 PEPMASS=504.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100949 4-Methylthiobutyl glucosinolate|4MTB|Glucoerucin|4-(Methylthio)butylglucosinolate (delta mass: 83.9629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334935 SCANS=13396 59.012901 21.0 61.9874 86.0 62.3241 17.0 63.961498 43.0 64.145203 16.0 65.9245 15.0 66.953796 18.0 71.013 24.0 72.073898 18.0 74.989998 332.0 75.462997 16.0 79.956398 129.0 80.964203 19.0 85.028503 24.0 94.237999 18.0 95.556297 17.0 95.951401 484.0 96.959198 999.0 127.823997 16.0 131.673203 16.0 131.879105 17.0 134.915207 27.0 136.4935 15.0 137.308502 17.0 138.631104 15.0 140.209305 20.0 146.965302 27.0 148.951996 35.0 152.916901 293.0 176.819702 18.0 178.035995 28.0 180.912003 259.0 182.629196 19.0 188.417694 18.0 198.922699 16.0 206.759201 20.0 217.636398 28.0 217.6436 45.0 243.108994 23.0 288.959198 18.0 295.949402 37.0 303.462585 22.0 345.597687 20.0 420.04599 288.0 466.665802 23.0 483.347992 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334936 PEPMASS=454.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 147.9951 Da; putative annotation: N/A; putative formula: C11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334936 SCANS=13397 102.986198 26.0 128.040695 58.0 143.048203 125.0 148.994995 286.0 160.009293 99.0 254.087097 166.0 272.093109 64.0 306.084198 999.0 454.061493 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334937 PEPMASS=387.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 196.0343 Da; putative annotation: N/A; putative formula: C5H4N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334937 SCANS=13398 59.0131 30.0 71.013199 24.0 73.0289 16.0 85.028999 26.0 87.0084 15.0 89.024002 43.0 91.914001 10.0 93.034203 30.0 96.959801 173.0 101.0242 53.0 111.045097 18.0 113.0243 12.0 128.035095 49.0 133.014297 18.0 135.029999 13.0 161.045105 17.0 173.045303 71.0 174.048599 11.0 179.056 39.0 191.056 999.0 192.059402 90.0 195.030807 10.0 195.051102 21.0 200.056198 40.0 290.088196 17.0 341.108887 14.0 387.09021 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334938 PEPMASS=204.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.9345 Da; putative annotation: N/A; putative formula: H-2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334938 SCANS=13399 55.017899 104.0 55.018299 149.0 55.0187 129.0 71.011703 99.0 71.012199 341.0 71.012802 646.0 71.013397 935.0 71.013901 835.0 71.014503 515.0 71.015099 221.0 73.028603 162.0 73.029198 213.0 73.0298 169.0 73.030403 99.0 83.013298 158.0 83.014 172.0 83.014702 116.0 85.027496 108.0 85.028297 231.0 85.028999 362.0 85.0298 366.0 85.030502 237.0 85.031303 116.0 95.013603 114.0 99.008797 110.0 101.022499 223.0 101.023499 378.0 101.024498 469.0 101.025398 351.0 101.026398 201.0 113.022598 174.0 113.023697 277.0 113.024902 288.0 113.026001 190.0 125.0214 156.0 125.022797 296.0 125.024101 428.0 125.025398 380.0 125.026703 234.0 125.028099 100.0 161.039597 129.0 161.041595 421.0 161.043503 744.0 161.045395 999.0 161.047394 808.0 161.049301 480.0 161.0513 178.0 204.978195 124.0 204.981003 165.0 204.983704 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334939 PEPMASS=743.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 312.1285 Da; putative annotation: N/A; putative formula: C9H20N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3234:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334939 SCANS=13400 122.035896 436.0 163.070404 279.0 189.0923 347.0 266.986908 144.0 311.120392 287.0 311.157104 309.0 329.140106 213.0 371.152191 466.0 431.16629 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334940 PEPMASS=565.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 345.1615 Da; putative annotation: N/A; putative formula: C17H31NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334940 SCANS=13401 55.017799 33.0 58.0051 14.0 58.028801 82.0 59.012798 296.0 69.033501 18.0 71.012802 84.0 72.992104 19.0 80.049599 18.0 82.028801 18.0 83.012802 85.0 84.044403 16.0 86.023697 56.0 88.0392 12.0 89.0233 134.0 94.028702 23.0 96.044601 18.0 97.028397 38.0 98.023697 58.0 98.060097 41.0 99.007698 50.0 100.039299 755.0 101.0233 317.0 111.007599 14.0 112.039398 107.0 114.055099 11.0 119.033997 277.0 124.039398 861.0 125.023399 101.0 126.055199 15.0 127.0392 28.0 128.034302 71.0 136.039505 47.0 138.055206 21.0 140.034302 69.0 142.050003 281.0 154.050201 86.0 160.060806 18.0 166.050201 257.0 170.045395 14.0 177.095306 96.0 182.045197 15.0 184.060898 132.0 200.056107 33.0 202.071503 999.0 262.093597 12.0 276.10849 65.0 304.103607 74.0 362.165588 34.0 405.151611 106.0 530.199097 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334941 PEPMASS=530.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 310.1009 Da; putative annotation: N/A; putative formula: C8H6N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334941 SCANS=13402 55.017799 52.0 58.028702 145.0 59.012699 428.0 71.012604 76.0 83.012497 111.0 86.023499 22.0 87.007401 86.0 89.0233 335.0 97.027901 32.0 99.007301 66.0 100.0317 41.0 100.039299 999.0 101.023201 404.0 112.039101 174.0 119.033997 453.0 124.0392 86.0 125.023201 119.0 125.922798 25.0 128.034103 70.0 136.039795 34.0 138.054993 33.0 140.033905 66.0 142.050003 173.0 152.034195 25.0 154.049393 115.0 160.059799 25.0 166.049805 289.0 167.053207 28.0 170.045197 31.0 178.050598 28.0 182.0439 26.0 184.060501 140.0 196.059692 43.0 200.055603 46.0 202.071503 816.0 203.075195 32.0 214.072006 22.0 224.655594 34.0 224.677399 29.0 256.082397 726.0 257.084686 66.0 291.127899 193.0 459.161896 86.0 477.173798 108.0 478.17749 28.0 492.191803 29.0 494.207092 259.0 501.558807 23.0 501.883789 22.0 530.182617 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334942 PEPMASS=267.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_G:scan:3711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334942 SCANS=13403 59.012402 652.0 71.012299 321.0 72.991798 454.0 73.028 159.0 73.906303 37.0 83.012703 44.0 85.028503 42.0 89.023102 191.0 96.9589 76.0 99.007797 35.0 101.023102 627.0 103.002296 642.0 113.022903 60.0 116.9272 999.0 117.4655 33.0 119.015503 46.0 131.034302 64.0 133.012497 69.0 143.033493 47.0 145.013306 87.0 151.0392 39.0 163.023804 295.0 177.003098 43.0 177.994293 37.0 193.034698 190.0 223.045395 164.0 225.931 43.0 232.065002 212.0 267.036896 170.0 267.232697 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334943 PEPMASS=363.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334943 SCANS=13404 96.976303 31.0 121.101501 59.0 148.750198 104.0 153.786301 43.0 165.040802 60.0 165.054596 860.0 171.402298 48.0 173.531998 255.0 173.551193 313.0 179.055099 81.0 179.070602 275.0 183.101593 171.0 184.925903 50.0 201.111694 75.0 221.082397 86.0 239.092499 99.0 287.101593 125.0 315.121887 223.0 319.17749 62.0 331.092499 999.0 332.097412 89.0 345.133301 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334944 PEPMASS=406.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 129.0408 Da; putative annotation: N/A; putative formula: CH3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_2:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334944 SCANS=13405 70.028503 26.0 71.047302 21.0 146.083099 999.0 147.057999 40.0 217.119202 551.0 277.124786 532.0 406.168701 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334945 PEPMASS=451.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334945 SCANS=13406 101.023003 13.0 163.039398 13.0 164.045593 15.0 309.113098 17.0 371.222595 999.0 390.981598 10.0 451.179993 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334946 PEPMASS=649.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 504.1551 Da; putative annotation: N/A; putative formula: C15H28N4O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334946 SCANS=13407 62.953098 37.0 63.562199 32.0 64.785698 32.0 74.024696 56.0 84.045303 163.0 109.040703 238.0 125.035301 48.0 127.051598 496.0 128.035507 165.0 145.061798 999.0 158.314606 39.0 224.720795 40.0 232.597595 37.0 259.866394 41.0 313.114197 246.0 351.929108 42.0 404.0961 36.0 404.158295 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334947 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 235.1572 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E7:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334947 SCANS=13408 50.939602 153.0 57.331001 190.0 59.013199 775.0 60.453999 153.0 69.098099 166.0 71.013397 999.0 72.321701 170.0 72.993202 196.0 73.028999 282.0 85.029198 320.0 89.024399 215.0 101.024597 943.0 104.349098 166.0 113.0243 432.0 132.872894 180.0 160.280304 183.0 161.046097 705.0 182.572495 202.0 225.967804 215.0 230.249496 228.0 280.715607 189.0 351.7836 238.0 371.207489 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334948 PEPMASS=340.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 165.0429 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334948 SCANS=13409 54.426998 51.0 57.033199 116.0 57.067402 52.0 57.395802 50.0 59.012501 436.0 68.996597 67.0 71.012497 266.0 72.991501 101.0 75.007301 170.0 85.028099 520.0 87.007401 153.0 89.022797 128.0 95.012497 150.0 99.007202 302.0 108.044296 165.0 113.023003 476.0 115.002098 73.0 129.018097 74.0 136.039307 243.0 164.034393 999.0 164.070602 340.0 175.0242 83.0 188.001495 93.0 340.067108 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334949 PEPMASS=917.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 576.3211 Da; putative annotation: N/A; putative formula: C35H40N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334949 SCANS=13410 71.014198 48.0 73.027199 22.0 81.719902 16.0 83.014503 44.0 83.050301 13.0 85.033997 17.0 89.023697 58.0 99.008499 38.0 101.024902 127.0 109.036499 13.0 111.019203 15.0 113.024498 82.0 119.033798 116.0 125.023499 37.0 127.039703 85.0 131.034897 98.0 141.016495 13.0 143.0336 56.0 145.050903 36.0 159.029099 52.0 161.046005 375.0 168.037201 18.0 179.055893 403.0 215.380997 14.0 221.068604 121.0 229.167297 21.0 245.065308 47.0 263.076294 56.0 323.100311 204.0 324.089386 13.0 341.108185 16.0 369.206696 23.0 370.211395 13.0 427.076385 20.0 528.731384 15.0 547.294373 182.0 548.30072 27.0 691.336792 31.0 709.341309 118.0 710.366394 56.0 870.74408 15.0 871.302917 16.0 871.397705 999.0 871.49939 43.0 871.864624 12.0 872.050598 15.0 872.398682 309.0 873.365417 13.0 873.416626 41.0 917.414185 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334950 PEPMASS=361.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopenin (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-58:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334950 SCANS=13411 59.013599 26.0 92.0504 12.0 102.034897 64.0 112.985497 14.0 121.029297 81.0 146.024506 15.0 146.061005 11.0 149.071594 37.0 158.939102 13.0 159.056107 863.0 160.059494 82.0 173.924606 10.0 175.027206 44.0 175.050797 97.0 176.035599 32.0 177.066605 431.0 178.070206 16.0 187.0513 17.0 202.929092 55.0 203.046204 76.0 207.068802 10.0 208.076599 99.0 209.117706 10.0 222.092194 176.0 223.095795 28.0 235.064407 15.0 236.071503 150.0 236.996002 11.0 237.074203 30.0 238.9935 16.0 249.1035 42.0 250.086899 387.0 250.112106 15.0 251.090103 51.0 252.066101 10.0 258.99881 12.0 280.860809 12.0 293.092896 999.0 294.096313 172.0 295.107086 45.0 315.996002 13.0 325.966003 17.0 330.091309 12.0 334.083099 104.0 360.237915 12.0 361.260193 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334951 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S069:scan:4286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334951 SCANS=13412 101.024902 77.0 113.024002 104.0 177.025101 177.0 179.055405 234.0 186.088104 88.0 221.061493 142.0 234.994797 81.0 270.062805 272.0 281.085907 85.0 282.010193 81.0 299.137512 120.0 310.034088 93.0 325.114288 173.0 328.016907 87.0 341.108093 159.0 375.092804 84.0 383.116608 183.0 411.082794 88.0 470.057709 94.0 485.044586 159.0 503.158691 215.0 533.014526 89.0 546.180176 158.0 547.169312 102.0 563.111328 211.0 567.034119 86.0 587.118713 82.0 587.178284 87.0 605.19281 171.0 611.086182 124.0 612.1604 161.0 618.132874 216.0 625.097717 90.0 626.052979 97.0 629.11969 109.0 630.15918 180.0 633.074524 97.0 637.012573 78.0 645.174316 123.0 647.895508 86.0 663.087219 112.0 664.858521 75.0 665.06488 95.0 665.1297 94.0 665.215576 999.0 666.216675 369.0 667.204102 93.0 672.987793 81.0 687.183472 145.0 698.063416 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334952 PEPMASS=481.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 152.0109 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:10294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334952 SCANS=13413 52.586102 55.0 57.033901 137.0 57.280201 63.0 59.0131 65.0 66.112198 68.0 67.900497 69.0 84.029701 61.0 89.375702 71.0 89.999001 60.0 91.912498 110.0 91.914902 96.0 96.848099 78.0 98.346802 71.0 99.028 76.0 102.601601 64.0 109.029099 163.0 112.9851 62.0 121.029297 326.0 123.008698 63.0 125.024597 195.0 144.732605 70.0 149.060699 159.0 151.003296 130.0 153.621506 81.0 158.464798 83.0 165.055603 737.0 166.059097 101.0 169.014297 202.0 173.045303 76.0 173.453201 70.0 174.124298 82.0 179.071106 999.0 180.074707 168.0 199.133896 705.0 200.893799 78.0 228.038696 69.0 253.093002 106.0 266.554993 72.0 269.848206 72.0 271.724213 71.0 275.020691 85.0 281.798706 93.0 300.999908 121.0 301.035187 406.0 302.038391 76.0 329.139191 872.0 330.142914 100.0 353.275604 104.0 385.412811 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334953 PEPMASS=380.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 67.9842 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:6985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334953 SCANS=13414 142.065506 251.0 143.055405 302.0 160.839706 107.0 225.109604 95.0 268.111908 999.0 312.10141 966.0 334.075592 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334954 PEPMASS=402.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.5739 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:2540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334954 SCANS=13415 59.012402 185.0 60.015701 13.0 71.012398 66.0 72.015602 16.0 87.007301 11.0 89.022903 184.0 90.026398 47.0 101.023003 65.0 102.026299 19.0 113.022797 46.0 114.026604 22.0 119.033501 82.0 120.037003 34.0 121.028 28.0 123.043602 12.0 131.0336 14.0 143.034103 38.0 144.037201 29.0 149.044693 13.0 161.044907 56.0 162.047806 38.0 179.055695 229.0 180.058701 164.0 181.059601 20.0 279.231995 16.0 280.22641 26.0 281.247803 37.0 310.238098 10.0 341.108185 197.0 342.111389 999.0 343.112701 150.0 402.176788 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334955 PEPMASS=359.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 180.0644 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334955 SCANS=13416 57.031502 214.0 59.011902 749.0 59.485699 214.0 71.011597 999.0 73.031898 214.0 89.0242 999.0 89.142197 214.0 101.023201 214.0 105.019897 214.0 113.023201 250.0 119.024902 250.0 143.040405 214.0 149.038605 214.0 179.056595 214.0 201.023102 214.0 217.004303 500.0 230.979294 214.0 269.1427 214.0 271.0737 214.0 282.981506 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334956 PEPMASS=210.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 72.9965 Da; putative annotation: N/A; putative formula: C5H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_19:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334956 SCANS=13417 137.066498 830.0 166.037506 65.0 194.043106 597.0 194.047501 558.0 194.049698 545.0 195.053696 396.0 195.058197 565.0 210.076996 500.0 210.076996 999.0 210.0793 480.0 210.0793 545.0 210.452606 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334957 PEPMASS=195.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 26.0882 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334957 SCANS=13418 51.025002 32.0 69.001297 25.0 77.039803 92.0 80.027 44.0 81.035599 14.0 96.957901 22.0 105.035896 77.0 111.080002 28.0 123.0448 989.0 138.068497 98.0 151.039505 999.0 167.141602 29.0 179.107803 66.0 195.030502 147.0 195.139099 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334958 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyvalproic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-53_NEG:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334958 SCANS=13419 123.081596 59.0 141.092102 999.0 157.086594 229.0 159.103806 10.0 167.072098 11.0 185.082993 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334959 PEPMASS=1031.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 690.3989 Da; putative annotation: N/A; putative formula: C39H54N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334959 SCANS=13420 73.028099 60.0 83.013 90.0 85.028198 154.0 87.007896 57.0 89.023399 381.0 95.012802 81.0 101.023399 281.0 106.171501 44.0 113.023499 564.0 114.611702 55.0 119.0336 68.0 121.378098 44.0 125.023102 63.0 131.034103 60.0 142.026199 93.0 143.033798 91.0 161.044693 131.0 225.126694 127.0 351.333099 46.0 413.305786 189.0 539.333984 81.0 544.272888 54.0 557.347778 135.0 689.393921 285.0 707.400879 200.0 719.400513 142.0 869.461426 577.0 1031.288818 55.0 1031.512939 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334960 PEPMASS=401.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 194.0621 Da; putative annotation: N/A; putative formula: C7H16O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ac.mi._1-A,1_01_16824:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334960 SCANS=13421 48.5168 48.0 66.767303 46.0 68.373398 86.0 87.182602 50.0 101.043297 94.0 103.411903 42.0 106.157303 54.0 112.953697 48.0 125.324402 44.0 135.020203 82.0 146.683807 42.0 149.0224 84.0 151.101807 70.0 151.923401 94.0 159.154999 44.0 159.293106 60.0 161.056396 68.0 172.720901 76.0 179.031494 82.0 191.1185 44.0 191.309494 103.0 192.040894 999.0 192.982803 60.0 193.043701 253.0 193.103302 70.0 195.0401 66.0 200.122803 54.0 207.066299 999.0 209.076294 123.0 212.117294 70.0 212.735001 68.0 221.623703 40.0 229.130005 60.0 232.064606 113.0 249.225494 52.0 252.263901 58.0 261.881805 74.0 286.195099 60.0 287.186005 60.0 323.234802 98.0 368.843201 44.0 370.784912 44.0 400.21109 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334961 PEPMASS=187.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334961 SCANS=13422 50.233799 12.0 57.0336 40.0 59.0093 25.0 59.012798 531.0 71.012901 83.0 71.049202 303.0 73.028397 30.0 75.916 10.0 78.957802 22.0 81.0336 48.0 83.049202 142.0 85.028603 22.0 97.028297 30.0 97.064796 46.0 99.080399 48.0 111.007797 14.0 111.043999 14.0 115.039001 829.0 123.080803 19.0 125.0513 16.0 125.059799 999.0 125.0961 280.0 125.872002 20.0 127.039101 86.0 130.921707 38.0 132.916504 23.0 141.127701 135.0 141.867203 20.0 142.923096 19.0 143.050995 16.0 143.070404 475.0 143.106598 28.0 143.864502 31.0 151.039597 17.0 157.862106 18.0 158.893097 18.0 159.879898 13.0 161.874695 17.0 168.910599 15.0 169.049393 71.0 182.897598 14.0 186.874802 37.0 187.060699 444.0 187.075699 16.0 187.096603 153.0 187.133194 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334962 PEPMASS=447.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8261:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334962 SCANS=13423 135.044006 11.0 136.052002 34.0 137.061401 155.0 150.072906 13.0 353.250305 223.0 371.258392 999.0 401.270203 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334963 PEPMASS=409.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gibberellin A79 (delta mass: 46.0151 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8426:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334963 SCANS=13424 107.950104 31.0 119.3041 28.0 174.982101 76.0 199.111298 38.0 215.132004 58.0 217.113998 38.0 227.137802 25.0 229.158096 26.0 239.141296 186.0 245.150894 84.0 255.151703 44.0 256.111298 36.0 257.156403 618.0 259.125793 13.0 261.104614 66.0 271.13089 29.0 273.155212 37.0 291.172394 42.0 301.144806 115.0 302.752594 45.0 303.124115 441.0 317.138214 87.0 335.156006 92.0 363.144897 999.0 363.902008 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334964 PEPMASS=685.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 181.9815 Da; putative annotation: N/A; putative formula: C4H9O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334964 SCANS=13425 59.013599 36.0 71.013901 26.0 89.024597 66.0 101.024597 39.0 112.985802 999.0 113.024902 24.0 143.035095 11.0 161.0457 15.0 179.056503 106.0 180.973297 115.0 221.066406 48.0 243.050003 19.0 311.036987 11.0 503.162689 317.0 525.146118 42.0 571.154297 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334965 PEPMASS=573.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 399.1843 Da; putative annotation: N/A; putative formula: C16H34NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334965 SCANS=13426 50.814899 21.0 59.0131 22.0 60.298801 21.0 68.042603 25.0 71.013199 29.0 71.647903 25.0 77.665901 23.0 87.925003 39.0 92.042702 45.0 93.430901 25.0 100.076897 96.0 103.917702 63.0 104.922203 32.0 116.059799 999.0 121.182098 30.0 126.041397 40.0 128.055893 33.0 130.0728 367.0 144.052994 140.0 151.766205 24.0 174.066605 746.0 175.070099 35.0 188.245697 27.0 199.992706 52.0 264.108704 369.0 269.716797 27.0 273.965912 74.0 355.055603 43.0 356.866394 32.0 420.937286 30.0 434.742615 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334966 PEPMASS=697.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 504.1715 Da; putative annotation: N/A; putative formula: C30H25N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334966 SCANS=13427 59.013599 788.0 65.885902 170.0 71.013901 654.0 72.992996 749.0 85.0299 385.0 103.004799 286.0 113.0252 322.0 169.677902 161.0 193.036194 999.0 275.70459 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334967 PEPMASS=1349.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1188.3574 Da; putative annotation: N/A; putative formula: C74H52N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334967 SCANS=13428 71.014099 580.0 73.029701 223.0 76.276199 54.0 83.014503 67.0 87.009201 71.0 89.025002 349.0 97.030296 253.0 99.009697 54.0 101.025299 999.0 113.026001 433.0 113.571404 39.0 116.389297 44.0 119.036003 215.0 121.406097 44.0 125.025101 59.0 143.035095 183.0 149.280807 43.0 158.798706 49.0 161.044403 646.0 179.054596 240.0 187.301895 51.0 221.065796 709.0 293.529388 49.0 334.713104 48.0 383.120605 199.0 402.296814 47.0 509.415405 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334968 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334968 SCANS=13429 57.033501 194.0 59.012798 596.0 69.033501 145.0 71.012703 258.0 72.992104 682.0 73.028397 503.0 75.007698 349.0 83.012901 157.0 83.049004 160.0 85.028702 350.0 87.007698 357.0 87.044098 176.0 95.048798 190.0 97.028198 377.0 99.007698 241.0 99.043999 260.0 101.0233 229.0 109.028702 154.0 111.007401 185.0 111.044197 224.0 113.023399 242.0 113.0597 176.0 115.038696 211.0 121.064903 150.0 123.044098 199.0 123.080704 144.0 125.023399 132.0 125.059898 256.0 127.039101 192.0 137.059998 236.0 139.076096 144.0 141.053802 135.0 149.060501 148.0 151.038803 137.0 151.075607 225.0 153.054794 154.0 163.0755 151.0 165.054901 133.0 165.091202 183.0 167.070099 142.0 179.070602 145.0 181.085205 135.0 193.086304 147.0 195.065308 141.0 207.101593 173.0 219.727402 419.0 313.09201 131.0 327.107391 139.0 345.112091 999.0 345.154785 926.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334969 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 254.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334969 SCANS=13430 57.033298 145.0 59.012501 613.0 71.012497 406.0 72.991699 281.0 73.028099 91.0 74.023399 999.0 75.007401 474.0 79.955902 76.0 83.012398 61.0 85.028099 854.0 87.007401 191.0 89.023003 147.0 94.979401 102.0 95.012497 181.0 96.958702 207.0 99.007401 221.0 99.9244 511.0 100.925301 62.0 100.932999 160.0 101.023201 91.0 103.002502 148.0 110.034897 59.0 113.023102 833.0 115.002602 61.0 115.919403 649.0 116.9198 60.0 116.9272 728.0 117.017998 81.0 117.928101 80.0 129.018005 77.0 131.033997 62.0 132.904404 62.0 134.059998 239.0 142.943298 92.0 150.054901 54.0 153.041595 96.0 157.014099 53.0 162.022095 58.0 166.016998 125.0 175.024307 133.0 178.050293 540.0 179.054703 61.0 184.954102 68.0 193.034698 246.0 196.0466 81.0 210.956497 87.0 244.976303 75.0 253.181107 57.0 446.291687 744.0 447.294312 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334970 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 216.173 Da; putative annotation: N/A; putative formula: C12H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334970 SCANS=13431 57.033199 111.0 57.1115 80.0 59.012501 414.0 68.117104 93.0 71.012497 241.0 72.9244 88.0 75.007202 151.0 81.721802 90.0 85.028099 426.0 87.007202 126.0 95.012398 162.0 97.204102 95.0 99.007599 201.0 113.023201 568.0 215.164307 999.0 391.197998 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334971 PEPMASS=896.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 555.1163 Da; putative annotation: N/A; putative formula: C15H33N5O9S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334971 SCANS=13432 101.023102 71.0 101.023598 70.0 113.023201 66.0 119.033203 86.0 119.033897 101.0 119.034599 70.0 161.043594 66.0 161.044693 63.0 178.289597 59.0 179.051102 82.0 179.052399 185.0 179.053696 297.0 179.054993 335.0 179.056305 232.0 179.057602 122.0 180.057205 84.0 180.058502 91.0 180.059799 61.0 237.085693 123.0 237.087708 219.0 237.0896 299.0 237.091599 247.0 237.093506 146.0 238.090195 79.0 238.092194 114.0 238.094193 106.0 238.0961 66.0 239.085297 69.0 239.087296 60.0 341.097107 174.0 341.100494 480.0 341.103912 808.0 341.1073 999.0 341.110596 743.0 341.114014 422.0 341.117401 133.0 342.100311 106.0 342.103699 316.0 342.107086 538.0 342.110504 688.0 342.113892 527.0 342.11731 305.0 342.120697 99.0 343.10791 98.0 343.111298 142.0 343.114685 125.0 343.118103 76.0 344.113098 69.0 344.116486 64.0 516.144104 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334972 PEPMASS=507.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxyphenyl 6-O-pentopyranosylhexopyranoside (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334972 SCANS=13433 50.3255 23.0 58.0042 33.0 59.012199 934.0 60.469002 22.0 61.6698 20.0 62.155499 23.0 62.5425 20.0 65.6492 19.0 69.032799 42.0 71.012199 999.0 73.027802 161.0 74.050301 21.0 75.007103 22.0 80.9151 821.0 81.033096 29.0 82.9524 266.0 83.011902 54.0 85.027901 154.0 89.022697 666.0 97.027702 130.0 99.007004 176.0 100.300697 24.0 101.022697 201.0 104.191803 27.0 113.022903 114.0 115.037903 40.0 123.007301 55.0 125.022797 627.0 138.030502 262.0 142.389206 24.0 149.044296 44.0 153.054703 43.0 160.815598 24.0 233.065704 171.0 248.821396 29.0 293.087189 347.0 373.661194 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334973 PEPMASS=597.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 424.1198 Da; putative annotation: N/A; putative formula: C21H28O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334973 SCANS=13434 50.392399 25.0 51.882 25.0 52.864101 22.0 55.624401 23.0 57.067101 26.0 59.012001 37.0 69.531303 23.0 71.012299 39.0 73.027802 47.0 76.056396 26.0 93.032997 439.0 111.043602 292.0 137.023193 136.0 155.034302 206.0 173.044601 999.0 255.048599 842.0 370.458008 32.0 405.703796 33.0 407.823792 35.0 521.094482 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334974 PEPMASS=591.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334974 SCANS=13435 55.016998 38.0 57.032799 50.0 59.0121 809.0 61.986599 179.0 71.0121 999.0 73.027702 261.0 75.994301 33.0 80.915001 67.0 85.027802 355.0 87.007004 43.0 89.022797 265.0 90.564201 34.0 97.562302 28.0 99.007004 55.0 101.022797 596.0 113.022697 267.0 131.033707 150.0 141.302994 38.0 157.056198 30.0 161.045105 62.0 213.9711 34.0 236.529297 35.0 281.218414 36.0 287.612915 34.0 359.348602 36.0 385.18399 42.0 399.237091 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334975 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 190.0473 Da; putative annotation: N/A; putative formula: C7H10O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334975 SCANS=13436 59.012402 56.0 71.012604 99.0 73.027802 20.0 81.033203 22.0 83.012299 22.0 85.028297 31.0 87.007202 56.0 89.022797 41.0 91.7995 50.0 97.028 20.0 99.007202 28.0 101.022903 42.0 108.020302 34.0 109.028198 22.0 111.007301 40.0 114.054901 20.0 123.007401 230.0 123.043404 35.0 125.095901 66.0 125.994499 27.0 127.002197 58.0 130.086197 25.0 131.081207 173.0 136.987106 25.0 137.022995 101.0 137.994705 27.0 138.031006 734.0 139.002594 47.0 153.018204 40.0 153.054504 643.0 155.034195 25.0 165.018295 35.0 166.026001 23.0 166.997498 83.0 169.012802 21.0 173.102905 80.0 174.981506 24.0 181.013306 21.0 181.049896 35.0 181.0858 134.0 182.021103 660.0 197.044601 999.0 254.057495 28.0 269.082886 22.0 284.068207 57.0 299.091492 32.0 301.176697 50.0 343.1026 49.0 343.139587 93.0 343.196594 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334976 PEPMASS=521.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 17.9655 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334976 SCANS=13437 56.9235 78.0 57.198299 68.0 59.012402 424.0 71.012398 383.0 72.991699 430.0 74.895103 82.0 85.028099 109.0 89.023003 758.0 91.802399 103.0 96.958504 255.0 99.661201 80.0 101.023003 469.0 102.292198 88.0 104.646004 77.0 110.974197 281.0 113.023102 266.0 119.033699 356.0 123.043602 227.0 125.023399 90.0 135.043594 364.0 151.038101 112.0 161.044601 134.0 179.034195 686.0 179.054306 175.0 197.0448 999.0 221.066299 424.0 225.672501 81.0 239.055603 247.0 323.097992 192.0 485.148804 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334977 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334977 SCANS=13438 91.029198 12.0 92.0494 171.0 117.927597 24.0 118.028702 153.0 118.065102 101.0 118.991501 12.0 120.044296 37.0 134.034805 11.0 134.059998 999.0 135.018906 16.0 144.044403 544.0 162.018402 24.0 162.030106 37.0 162.055099 520.0 162.066406 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334978 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 156.0418 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RM_BESC-234-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run774:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334978 SCANS=13439 71.013298 57.0 73.029099 16.0 81.034103 21.0 83.049896 271.0 85.029198 16.0 85.564301 11.0 92.0998 11.0 93.034401 45.0 100.119499 10.0 101.024399 39.0 109.029404 299.0 111.045097 408.0 113.024597 46.0 121.029404 42.0 123.045197 481.0 127.039803 12.0 129.055298 26.0 133.998199 11.0 137.024506 165.0 155.034897 364.0 161.045502 194.0 173.045303 107.0 199.629898 10.0 207.826904 11.0 221.060806 11.0 249.076004 20.0 273.098297 28.0 285.097687 77.0 293.065613 37.0 317.088104 103.0 423.129486 999.0 579.171021 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334979 PEPMASS=605.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 426.3492 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334979 SCANS=13440 56.967701 229.0 57.152 174.0 59.012299 744.0 60.456902 179.0 61.6488 219.0 68.601402 199.0 71.0121 657.0 73.182602 192.0 74.238297 193.0 77.925301 258.0 85.027802 408.0 87.007004 242.0 89.023003 570.0 91.903603 250.0 96.959 262.0 101.023399 296.0 112.984001 491.0 113.022903 446.0 119.0336 314.0 161.417603 250.0 172.165802 205.0 177.740005 214.0 222.099701 267.0 307.10321 240.0 425.342285 999.0 540.620728 232.0 605.411987 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334980 PEPMASS=278.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-tert-Butyl-2,4-dihydroxybenzophenone (delta mass: 8.9975 Da; putative annotation: N/A; putative formula: C13H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334980 SCANS=13441 60.375801 69.0 65.012802 227.0 65.459999 77.0 66.008102 184.0 73.0672 96.0 73.708702 71.0 106.039597 999.0 107.035599 118.0 107.0429 168.0 130.039597 197.0 131.034897 143.0 132.054596 112.0 145.050705 89.0 156.055099 103.0 159.066193 104.0 171.066498 253.0 172.062103 151.0 209.083099 151.0 210.077499 211.0 212.093597 141.0 213.089203 229.0 224.093903 223.0 236.095001 179.0 237.088806 241.0 238.994003 108.0 251.006302 95.0 251.105896 529.0 278.015289 90.0 278.119598 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334981 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0528 Da; putative annotation: myo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:5119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334981 SCANS=13442 59.012901 212.0 59.013401 223.0 71.012604 453.0 71.013199 779.0 71.013702 999.0 71.014297 748.0 71.0149 409.0 72.992104 216.0 72.992699 278.0 72.993301 255.0 85.028603 203.0 85.029404 274.0 85.030098 264.0 85.030899 183.0 87.007797 251.0 87.008499 322.0 87.0093 303.0 87.010101 205.0 89.022598 174.0 89.023399 410.0 89.0242 665.0 89.024902 670.0 89.025703 422.0 89.026497 190.0 101.022102 248.0 101.023003 524.0 101.024002 810.0 101.025002 792.0 101.025902 484.0 101.026901 198.0 113.023201 233.0 113.024399 285.0 113.025497 259.0 119.033699 191.0 119.034897 250.0 119.036201 233.0 161.042694 376.0 161.044601 631.0 161.0466 680.0 161.048492 425.0 161.0504 178.0 179.052094 473.0 179.054398 798.0 179.056595 920.0 179.058899 645.0 179.061203 343.0 341.1026 371.0 341.108612 524.0 341.114502 421.0 341.120514 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334982 PEPMASS=535.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 386.1213 Da; putative annotation: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334982 SCANS=13443 55.905701 36.0 58.004601 33.0 59.009499 51.0 59.012501 999.0 59.464298 35.0 67.017601 364.0 68.996902 240.0 69.033203 229.0 69.156403 121.0 69.1605 65.0 71.012497 703.0 72.9916 60.0 73.028099 290.0 85.028099 58.0 89.023102 863.0 95.012497 38.0 95.049004 441.0 96.777199 60.0 99.0075 413.0 101.023003 560.0 111.007301 339.0 113.022903 108.0 121.028 768.0 121.064201 34.0 123.043602 238.0 125.022697 74.0 127.038498 310.0 131.0336 256.0 135.043701 33.0 139.002197 172.0 139.038498 40.0 143.033295 33.0 147.044098 37.0 149.044205 847.0 161.044296 52.0 165.054504 153.0 181.050293 54.0 191.054596 251.0 197.080795 37.0 221.065094 39.0 223.059799 113.0 233.066498 37.0 251.076294 95.0 293.087402 73.0 311.098114 51.0 371.148895 44.0 389.158508 107.0 503.140686 528.0 535.153381 490.0 535.225891 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334983 PEPMASS=483.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 142.0239 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:4628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334983 SCANS=13444 50.092201 15.0 58.8283 17.0 59.013199 999.0 65.288696 16.0 69.0979 17.0 71.013298 83.0 72.992302 21.0 78.649597 16.0 89.0242 122.0 92.068703 36.0 96.400902 16.0 101.0243 49.0 102.022499 17.0 113.024101 35.0 119.035004 19.0 141.016907 456.0 179.055496 28.0 320.710785 18.0 335.597412 20.0 341.109009 338.0 343.043701 19.0 363.090302 22.0 423.112213 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334984 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 302.0786 Da; putative annotation: N/A; putative formula: C12H22N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096914_n:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334984 SCANS=13445 51.9772 88.0 52.431801 99.0 54.5438 89.0 59.012299 729.0 59.5546 99.0 62.358398 120.0 71.0121 489.0 89.023102 867.0 100.8713 126.0 101.022903 290.0 113.022903 236.0 119.033401 216.0 136.182205 133.0 137.039398 119.0 153.054794 205.0 165.019104 160.0 179.032898 205.0 180.041504 223.0 181.049301 124.0 195.065506 434.0 225.076401 231.0 241.050095 394.0 256.075012 640.0 271.097595 999.0 289.07309 161.0 301.071411 206.0 331.118988 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334985 PEPMASS=621.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 442.3469 Da; putative annotation: N/A; putative formula: C28H47N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334985 SCANS=13446 52.260101 106.0 59.0126 187.0 61.987202 239.0 69.359596 242.0 71.012497 366.0 81.3554 110.0 89.0233 686.0 101.023499 234.0 113.023399 176.0 119.033997 242.0 130.320404 98.0 143.034195 168.0 161.044998 147.0 174.739197 104.0 179.055801 824.0 225.061203 217.0 236.977097 102.0 473.232605 182.0 506.195892 348.0 621.270813 533.0 621.403809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334986 PEPMASS=360.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 182.0583 Da; putative annotation: N/A; putative formula: C2H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF78_NEG:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334986 SCANS=13447 119.049599 96.0 121.028397 16.0 134.060394 272.0 135.044403 142.0 163.039307 290.0 178.050095 999.0 181.049698 873.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334987 PEPMASS=551.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 372.2866 Da; putative annotation: N/A; putative formula: C18H32N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:12320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334987 SCANS=13448 58.822601 116.0 59.013 935.0 61.987499 278.0 67.516197 109.0 71.0131 992.0 73.028801 350.0 73.9188 125.0 77.270302 127.0 83.0131 147.0 85.028801 339.0 85.729103 138.0 89.023903 548.0 101.024002 999.0 107.633904 114.0 113.0242 459.0 119.034798 350.0 125.023903 189.0 160.759094 145.0 161.0009 138.0 161.045105 229.0 169.014297 363.0 190.548904 125.0 206.852798 133.0 209.050797 150.0 215.862305 135.0 353.041107 136.0 359.741089 160.0 372.455292 154.0 505.337585 222.0 513.410828 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334988 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 274.178 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334988 SCANS=13449 59.013199 484.0 71.013397 665.0 73.028999 287.0 75.008301 94.0 76.345596 69.0 77.154503 69.0 79.946297 72.0 82.614197 70.0 82.870399 72.0 83.013496 157.0 83.316498 77.0 85.029099 225.0 89.0242 451.0 91.913902 115.0 93.621201 69.0 99.008698 92.0 101.0243 787.0 103.282097 71.0 106.056198 74.0 113.024498 468.0 119.034897 174.0 120.326599 69.0 125.024498 131.0 125.097099 153.0 129.018402 72.0 133.249298 77.0 135.969299 77.0 159.030304 91.0 159.323898 79.0 161.045593 610.0 165.055695 171.0 167.518799 74.0 169.014206 225.0 178.026901 84.0 187.097504 144.0 193.050797 288.0 195.066803 167.0 211.076401 80.0 243.124207 122.0 247.023697 104.0 251.018799 158.0 272.075012 78.0 313.807404 93.0 316.215393 80.0 341.065704 78.0 377.350403 82.0 380.797607 86.0 389.217407 999.0 390.221497 201.0 428.040588 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334989 PEPMASS=393.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.1739 Da; putative annotation: N/A; putative formula: C13H26S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334989 SCANS=13450 51.617298 82.0 54.572102 79.0 57.4842 79.0 59.013199 481.0 65.368599 77.0 67.642502 73.0 71.013199 530.0 73.028999 252.0 83.013397 189.0 85.029297 283.0 89.024498 255.0 91.915703 84.0 97.029503 102.0 99.008904 107.0 101.0243 564.0 113.024597 234.0 126.871803 90.0 128.186707 81.0 131.638596 110.0 161.046097 331.0 317.542908 132.0 373.223206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334990 PEPMASS=289.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 108.094 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334990 SCANS=13451 51.547798 22.0 55.017799 32.0 57.033401 40.0 59.009399 22.0 59.012798 569.0 63.7798 24.0 66.386299 20.0 71.012802 366.0 72.992302 22.0 73.028198 113.0 74.023499 26.0 83.048798 41.0 85.028397 257.0 87.007599 84.0 89.023399 200.0 97.028397 66.0 99.043999 29.0 101.0233 422.0 109.028397 39.0 110.946999 21.0 111.0438 30.0 113.023399 52.0 113.059898 58.0 115.039101 89.0 124.015297 32.0 125.023399 97.0 129.054703 91.0 131.033905 202.0 143.106796 31.0 145.049393 100.0 147.117096 52.0 151.430298 23.0 157.105301 45.0 161.045105 37.0 163.060303 496.0 173.9328 30.0 185.117294 96.0 201.097 55.0 247.117905 32.0 271.154602 167.0 289.107605 98.0 289.165894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334991 PEPMASS=413.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334991 SCANS=13452 59.012699 84.0 71.012802 194.0 73.028603 46.0 84.360199 17.0 85.028397 27.0 87.007698 57.0 88.039299 162.0 89.016998 20.0 89.023399 627.0 89.042702 44.0 101.023399 159.0 102.478798 13.0 110.060303 67.0 111.063599 42.0 113.023499 126.0 117.703201 12.0 119.033897 65.0 126.465103 13.0 127.614304 13.0 128.034302 93.0 128.071106 24.0 129.037903 30.0 131.034195 130.0 143.034393 42.0 149.044907 35.0 160.060699 20.0 161.045303 47.0 164.817993 13.0 172.061005 46.0 173.064697 45.0 179.055496 126.0 191.055099 24.0 203.056702 40.0 209.066803 14.0 209.846603 15.0 221.066406 195.0 223.015396 18.0 232.082703 18.0 233.066101 45.0 233.088593 18.0 240.038406 25.0 251.074493 23.0 263.077606 31.0 295.024689 24.0 406.379608 15.0 413.130493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334992 PEPMASS=265.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 72.0876 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:7865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334992 SCANS=13453 59.012798 78.0 59.118999 27.0 62.081402 24.0 104.915199 24.0 107.901199 26.0 108.043999 31.0 123.043999 47.0 134.036102 83.0 149.060303 189.0 175.039597 88.0 177.018906 66.0 177.055298 49.0 178.026505 162.0 193.050095 999.0 203.070999 61.0 222.425995 30.0 235.060303 28.0 235.187805 27.0 247.061203 89.0 265.039795 45.0 265.071899 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334993 PEPMASS=379.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 218.0951 Da; putative annotation: N/A; putative formula: C6H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E2:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334993 SCANS=13454 59.013199 317.0 71.013298 994.0 73.028999 472.0 73.8209 40.0 83.013702 156.0 85.029099 588.0 95.013901 93.0 97.029198 44.0 99.008797 208.0 101.0243 999.0 113.024399 463.0 143.035507 55.0 159.030807 146.0 161.045593 634.0 273.270905 46.0 286.002106 44.0 359.139008 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334994 PEPMASS=519.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 358.272 Da; putative annotation: N/A; putative formula: C20H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:3958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334994 SCANS=13455 56.559299 74.0 59.0131 461.0 71.013199 440.0 71.176598 86.0 73.0289 259.0 78.374901 224.0 78.380096 214.0 83.013 106.0 85.028999 387.0 95.013298 135.0 101.0242 869.0 113.0242 654.0 126.963402 85.0 138.960602 99.0 140.864197 81.0 161.045502 999.0 171.102997 109.0 206.309204 89.0 237.224106 113.0 247.712708 100.0 263.571411 97.0 278.886108 112.0 313.497711 539.0 313.560394 183.0 473.308685 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334995 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 350.2455 Da; putative annotation: N/A; putative formula: C21H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334995 SCANS=13456 52.246101 50.0 59.013199 813.0 61.987701 76.0 62.643299 56.0 63.079601 50.0 71.013298 971.0 71.533401 54.0 73.028999 292.0 77.0373 54.0 82.308296 59.0 83.013298 69.0 85.028999 283.0 89.024002 744.0 91.914597 64.0 95.013496 110.0 99.008499 136.0 101.0242 999.0 104.177902 55.0 112.985497 74.0 113.0243 612.0 119.034897 292.0 129.020004 90.0 131.311005 60.0 135.151901 62.0 138.651505 60.0 139.900208 57.0 143.035202 94.0 146.938705 124.0 159.029999 114.0 161.045395 308.0 164.145294 55.0 174.955704 85.0 179.056305 79.0 180.173294 60.0 190.929001 107.0 201.173096 61.0 235.169907 92.0 249.563797 77.0 253.092804 219.0 254.003906 58.0 275.201599 142.0 291.196991 84.0 293.212311 558.0 321.243286 464.0 322.24649 102.0 323.869995 67.0 429.097809 66.0 483.296204 527.0 484.299286 146.0 485.311005 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334996 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 208.0731 Da; putative annotation: N/A; putative formula: C11H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334996 SCANS=13457 59.012299 24.0 67.017303 17.0 71.012398 26.0 73.027901 12.0 85.028 38.0 87.007401 62.0 89.023003 11.0 91.801598 12.0 93.033203 164.0 101.022903 21.0 111.0438 33.0 113.023102 11.0 123.0438 16.0 129.0177 11.0 133.028107 32.0 134.035904 50.0 135.043793 132.0 145.028397 36.0 149.059601 44.0 153.018295 11.0 160.015793 13.0 161.0233 258.0 163.0383 12.0 173.044403 65.0 175.039398 25.0 178.026199 14.0 179.034103 18.0 189.016907 11.0 191.055298 999.0 192.058304 11.0 201.016098 20.0 202.995407 44.0 219.027496 26.0 339.071503 12.0 399.131195 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334997 PEPMASS=555.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 68.0253 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334997 SCANS=13458 58.257801 149.0 59.012501 786.0 61.9869 200.0 71.012497 999.0 72.734901 154.0 73.028 285.0 83.012299 200.0 85.027702 435.0 96.3452 176.0 99.007202 309.0 101.023102 574.0 113.023201 227.0 121.657204 160.0 134.664307 167.0 154.389603 153.0 165.166901 167.0 193.070908 996.0 197.699905 163.0 212.174698 149.0 213.075394 173.0 300.39621 180.0 319.183502 165.0 503.412506 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334998 PEPMASS=389.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334998 SCANS=13459 52.288399 20.0 57.033901 32.0 58.340302 22.0 61.986198 50.0 61.987701 748.0 62.1064 23.0 70.602303 26.0 75.510399 27.0 83.049797 514.0 85.911102 31.0 91.926399 26.0 109.029404 111.0 121.029404 485.0 137.024307 84.0 147.044998 90.0 147.327606 30.0 161.060303 67.0 168.501694 29.0 174.9561 39.0 179.071396 232.0 205.0867 771.0 205.095795 54.0 206.090195 81.0 214.746201 33.0 237.113693 56.0 255.552795 34.0 327.123688 999.0 328.127502 85.0 341.496185 30.0 374.135193 36.0 389.160492 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017334999 PEPMASS=499.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 320.184 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ1_neg_1:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017334999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017334999 SCANS=13460 59.013 630.0 60.0103 141.0 71.013 649.0 85.028999 187.0 87.743103 148.0 89.023399 371.0 101.023598 999.0 113.023598 337.0 113.745003 173.0 119.034302 380.0 161.044998 206.0 165.269699 155.0 176.354706 152.0 197.249207 158.0 224.876099 379.0 291.183014 463.0 346.832611 184.0 382.297394 184.0 453.235199 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335000 PEPMASS=701.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 478.073 Da; putative annotation: N/A; putative formula: C18H18N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335000 SCANS=13461 71.012604 230.0 93.033302 33.0 115.002403 147.0 121.028198 288.0 132.020493 12.0 133.013 25.0 135.0439 18.0 147.044006 32.0 149.023193 614.0 152.0103 11.0 163.038895 21.0 164.046707 449.0 165.018204 11.0 179.070297 45.0 193.013199 47.0 208.036697 93.0 223.060303 999.0 245.042694 13.0 317.063599 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335001 PEPMASS=379.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 119.9789 Da; putative annotation: N/A; putative formula: C5N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335001 SCANS=13462 78.958801 111.0 96.957603 31.0 96.970802 278.0 168.988297 55.0 198.9207 119.0 199.000397 89.0 259.025208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335002 PEPMASS=429.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 278.1 Da; putative annotation: N/A; putative formula: C11H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335002 SCANS=13463 55.017601 22.0 57.033298 18.0 58.0047 88.0 59.009499 23.0 59.012501 522.0 69.033203 31.0 69.203499 29.0 71.009399 11.0 71.012497 623.0 71.016403 27.0 72.952797 14.0 72.991798 27.0 73.028099 146.0 81.033203 77.0 83.012497 53.0 85.028198 395.0 85.033401 17.0 87.007401 31.0 89.023003 198.0 92.353996 13.0 95.012703 30.0 97.028198 128.0 99.007301 21.0 99.044098 24.0 99.924896 15.0 101.023003 148.0 103.038803 36.0 113.0149 23.0 113.023201 740.0 113.031303 23.0 115.038902 55.0 116.927399 25.0 119.033798 30.0 125.0233 90.0 133.0495 233.0 142.026093 128.0 143.033997 999.0 145.050095 22.0 157.049698 282.0 161.044495 94.0 175.060501 189.0 190.848404 15.0 193.071106 589.0 211.416901 14.0 351.129791 46.0 383.156403 39.0 429.07309 17.0 429.161499 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335003 PEPMASS=767.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 588.1903 Da; putative annotation: N/A; putative formula: C28H28N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335003 SCANS=13464 51.479198 11.0 58.004799 16.0 59.012501 283.0 62.133202 25.0 64.0215 11.0 68.639603 14.0 68.894501 19.0 68.897797 24.0 69.033096 55.0 71.012497 770.0 72.991798 28.0 73.028099 238.0 80.139702 12.0 81.033203 51.0 83.012497 132.0 85.028099 95.0 87.0075 65.0 89.023102 303.0 89.028503 24.0 95.012497 54.0 97.028198 261.0 101.018303 14.0 101.023102 510.0 113.023201 226.0 115.038803 37.0 116.927399 13.0 118.495003 12.0 119.0336 99.0 124.477898 12.0 125.023102 59.0 131.034607 16.0 143.033798 169.0 161.025208 17.0 161.044601 999.0 179.055405 182.0 187.0616 16.0 337.114288 28.0 342.694794 14.0 365.109589 15.0 439.145111 257.0 449.072906 12.0 481.154205 50.0 499.164612 98.0 559.187927 417.0 570.133606 17.0 601.195679 42.0 643.211609 55.0 661.221619 68.0 721.240417 257.0 767.238586 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335004 PEPMASS=387.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 219.05 Da; putative annotation: N/A; putative formula: C7H13N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC01:scan:14032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335004 SCANS=13465 144.3396 74.0 150.049606 605.0 270.389099 74.0 341.105286 500.0 341.111206 546.0 341.117096 539.0 342.115601 999.0 342.209686 195.0 358.977295 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335005 PEPMASS=583.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 404.1836 Da; putative annotation: N/A; putative formula: C22H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C11:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335005 SCANS=13466 51.741901 59.0 52.213902 63.0 56.757599 67.0 59.013199 999.0 64.579903 65.0 69.807198 73.0 71.013397 535.0 73.028999 109.0 83.013397 111.0 84.965599 74.0 85.029198 293.0 89.024101 446.0 99.008698 125.0 101.0242 634.0 104.234497 82.0 113.024803 200.0 121.041298 84.0 181.050797 291.0 195.066895 241.0 406.164703 177.0 421.186615 731.0 514.232422 90.0 546.450684 105.0 583.238281 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335006 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335006 SCANS=13467 55.019001 49.0 59.014599 254.0 71.014297 111.0 72.993301 113.0 73.031403 38.0 75.0084 999.0 80.917397 40.0 87.006798 41.0 89.0242 21.0 105.022003 102.0 117.018799 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335007 PEPMASS=945.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 764.3988 Da; putative annotation: N/A; putative formula: C54H48N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335007 SCANS=13468 54.109001 37.0 59.012402 999.0 64.865501 36.0 71.012497 601.0 73.028 142.0 85.028397 135.0 87.007599 83.0 87.043602 41.0 89.023003 957.0 91.867104 83.0 101.023102 900.0 103.038597 109.0 107.940102 37.0 112.985001 53.0 113.023201 511.0 115.038696 112.0 119.0336 482.0 119.6502 40.0 131.033997 142.0 143.033798 273.0 161.045197 57.0 163.060699 223.0 179.055801 56.0 189.190704 43.0 205.071396 184.0 238.917694 55.0 320.915009 57.0 366.150513 45.0 579.569214 45.0 898.579285 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335008 PEPMASS=595.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 254.2259 Da; putative annotation: N/A; putative formula: C16H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335008 SCANS=13469 51.742199 23.0 59.012402 311.0 61.550098 22.0 71.012398 243.0 73.027901 86.0 78.957397 32.0 83.012604 69.0 85.028 102.0 87.007103 24.0 89.023003 137.0 97.0289 34.0 99.007301 37.0 101.022903 340.0 113.023102 101.0 119.033401 36.0 125.023102 54.0 221.065994 144.0 245.599503 29.0 249.062698 66.0 253.217194 58.0 271.228088 610.0 313.239807 39.0 433.281311 792.0 519.421509 30.0 595.33429 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335009 PEPMASS=507.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 344.1838 Da; putative annotation: N/A; putative formula: C20H29N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:19266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335009 SCANS=13470 71.012497 304.0 72.991699 102.0 73.028099 128.0 85.028 89.0 87.007401 56.0 89.023102 390.0 93.143204 66.0 101.023003 661.0 102.026497 70.0 103.038902 222.0 113.022903 93.0 113.702301 51.0 119.033798 190.0 122.201103 47.0 129.974899 68.0 131.033707 159.0 138.928497 85.0 143.033905 192.0 145.050095 81.0 146.960495 184.0 163.060303 999.0 164.063293 59.0 166.923294 354.0 174.9552 735.0 179.055603 78.0 191.945908 131.0 205.070999 338.0 206.075302 55.0 232.229599 70.0 234.910095 79.0 235.971802 211.0 265.092102 114.0 271.546509 63.0 295.552185 61.0 302.898804 130.0 303.32309 59.0 304.914307 179.0 461.240387 750.0 462.242401 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335010 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of QUINIC ACID (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335010 SCANS=13471 54.1525 12.0 55.050598 13.0 57.0331 15.0 59.009701 27.0 59.012402 292.0 60.0975 13.0 61.987 20.0 71.012398 149.0 72.8731 14.0 72.9916 45.0 73.028 27.0 75.002998 35.0 75.007301 999.0 75.011803 16.0 76.010498 17.0 76.657097 14.0 83.012497 16.0 84.721901 15.0 85.028 181.0 87.002296 32.0 87.007301 450.0 89.022903 137.0 93.033401 50.0 95.011902 22.0 101.023102 110.0 111.043297 19.0 113.023102 54.0 119.0336 28.0 127.038696 31.0 129.018204 85.0 131.561996 16.0 135.028793 31.0 168.026505 61.0 179.055496 20.0 191.037598 30.0 191.055298 876.0 192.058304 68.0 201.260193 18.0 202.124298 17.0 237.061295 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335011 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Argaminolic A (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335011 SCANS=13472 69.034103 320.0 107.037697 625.0 108.045601 217.0 148.076797 70.0 150.092499 60.0 176.071701 999.0 194.081299 19.0 220.061493 603.0 238.071899 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335012 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335012 SCANS=13473 53.951302 82.0 54.2957 87.0 54.888199 90.0 56.6105 98.0 59.0126 296.0 60.490002 93.0 60.57 84.0 71.012604 244.0 73.028297 116.0 85.028297 192.0 89.023201 421.0 101.023201 566.0 104.236397 93.0 113.023201 163.0 119.033897 131.0 124.0336 96.0 127.655098 103.0 133.623795 88.0 139.342896 87.0 161.0448 190.0 182.201294 102.0 187.821198 91.0 193.071594 96.0 210.939697 94.0 216.828995 956.0 216.842499 520.0 301.707001 152.0 325.114288 999.0 325.990997 125.0 371.3125 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335013 PEPMASS=707.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid (delta mass: 354.2041 Da; putative annotation: N/A; putative formula: C19H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_GA11_01_8208:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335013 SCANS=13474 85.028603 20.0 87.045799 12.0 87.606903 12.0 97.062698 19.0 115.044998 13.0 128.080002 20.0 146.171402 12.0 157.1035 11.0 168.758102 11.0 177.123901 28.0 179.543793 13.0 187.514801 11.0 188.119904 10.0 193.161102 115.0 231.176804 394.0 233.160904 16.0 237.150299 999.0 237.852493 11.0 249.184097 318.0 269.176086 10.0 275.162994 10.0 283.204803 13.0 291.198608 27.0 293.176788 548.0 297.174011 10.0 311.200104 15.0 353.199707 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335014 PEPMASS=731.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[2-(6,7-Dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one (delta mass: 366.2056 Da; putative annotation: N/A; putative formula: C21H26N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8220:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335014 SCANS=13475 187.115799 11.0 229.158005 14.0 245.187897 32.0 247.205002 20.0 263.206696 11.0 273.183685 27.0 275.201385 39.0 288.169189 14.0 291.19751 117.0 293.209198 12.0 303.199097 35.0 321.207703 56.0 365.198303 999.0 366.202515 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335015 PEPMASS=1076.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine (delta mass: 266.2603 Da; putative annotation: N/A; putative formula: C18H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:8553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335015 SCANS=13476 78.953796 22.0 78.958298 243.0 86.139702 12.0 87.280602 13.0 96.968597 29.0 152.981796 31.0 152.995193 521.0 274.428802 17.0 281.247009 28.0 283.264099 999.0 283.292908 12.0 302.055603 17.0 305.049011 50.0 305.247803 19.0 331.264496 267.0 407.432404 16.0 419.2565 190.0 437.268402 119.0 834.875305 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335016 PEPMASS=317.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0728 Da; putative annotation: N/A; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335016 SCANS=13477 63.023399 88.0 65.002701 111.0 71.013397 17.0 81.033997 28.0 83.013496 95.0 83.049797 53.0 93.0345 10.0 107.013901 235.0 109.029503 245.0 111.045197 55.0 125.024399 25.0 129.056 10.0 137.024399 442.0 151.003693 562.0 155.035202 46.0 163.003799 13.0 165.019104 41.0 169.014404 25.0 178.998703 156.0 192.006607 16.0 193.014801 12.0 227.035599 12.0 271.024902 38.0 317.030212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335017 PEPMASS=260.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Arg (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335017 SCANS=13478 73.040199 75.0 78.957603 155.0 114.026199 233.0 131.082199 999.0 131.089996 100.0 144.116592 498.0 154.051193 217.0 169.108505 227.0 173.104095 287.0 188.104507 718.0 218.121094 129.0 230.129898 596.0 243.107803 204.0 260.126495 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335018 PEPMASS=263.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dimethoxybenzoic acid (delta mass: 82.0193 Da; putative annotation: N/A; putative formula: C8H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335018 SCANS=13479 59.013802 120.0 79.956902 18.0 80.964699 42.0 81.953003 64.0 93.034599 17.0 109.028603 86.0 109.065102 50.0 119.049698 63.0 121.028297 60.0 122.035202 18.0 124.026604 20.0 135.045898 131.0 137.060806 490.0 138.062393 12.0 139.066406 108.0 181.050095 999.0 181.099197 24.0 182.054504 12.0 183.055603 287.0 263.004608 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335019 PEPMASS=853.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 674.3527 Da; putative annotation: N/A; putative formula: C34H50N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H2_129_127:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335019 SCANS=13480 59.013 999.0 71.013298 500.0 74.886101 108.0 85.029099 167.0 89.024101 787.0 92.828201 115.0 101.0242 719.0 113.024597 347.0 119.034897 354.0 121.716499 112.0 125.0243 153.0 143.035004 171.0 161.044601 152.0 174.225494 104.0 179.056 246.0 221.066895 320.0 229.520401 111.0 285.591309 122.0 411.488708 116.0 575.641907 133.0 613.976074 123.0 833.397522 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335020 PEPMASS=714.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 535.2996 Da; putative annotation: N/A; putative formula: C25H45NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H2_129_127:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335020 SCANS=13481 51.514198 223.0 53.3592 192.0 53.6353 200.0 56.712002 224.0 59.0131 999.0 60.2281 177.0 60.402599 233.0 60.7509 193.0 63.817799 194.0 71.013298 900.0 77.599197 240.0 85.029099 276.0 89.024002 772.0 90.527397 211.0 101.0243 610.0 106.982101 247.0 119.035301 326.0 119.0746 239.0 125.517601 211.0 136.813705 241.0 179.054993 309.0 193.585602 242.0 193.952896 320.0 349.14151 251.0 671.349487 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335021 PEPMASS=860.651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 681.5951 Da; putative annotation: N/A; putative formula: C47H75N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335021 SCANS=13482 50.255901 186.0 59.014198 709.0 59.200401 178.0 71.014198 468.0 78.435303 191.0 79.034798 208.0 89.025002 815.0 101.024696 244.0 107.676697 183.0 112.986603 617.0 119.035698 186.0 140.493607 186.0 179.056305 202.0 180.975403 188.0 203.536606 173.0 281.245789 251.0 316.947998 181.0 410.364594 999.0 724.419983 257.0 814.64801 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335022 PEPMASS=726.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 385.1314 Da; putative annotation: N/A; putative formula: C24H19NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:4821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335022 SCANS=13483 51.884499 44.0 52.0173 38.0 61.092701 42.0 66.7005 44.0 71.013199 129.0 75.251503 37.0 81.664803 47.0 87.008301 111.0 89.024101 409.0 101.024101 331.0 113.023903 136.0 119.034599 92.0 125.023697 48.0 131.034393 43.0 142.688705 40.0 143.034393 103.0 152.298096 42.0 161.044998 103.0 162.048294 49.0 173.457108 126.0 179.055603 440.0 180.058807 148.0 203.055603 53.0 221.066101 97.0 222.069199 69.0 285.587189 48.0 290.818787 45.0 300.243713 44.0 316.553009 54.0 341.107513 76.0 342.110901 52.0 383.11911 382.0 384.122803 525.0 665.216919 80.0 666.217896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335023 PEPMASS=854.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 512.977 Da; putative annotation: N/A; putative formula: C22H16NO4P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-4_Neg_high:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335023 SCANS=13484 101.022499 47.0 101.023102 72.0 101.023598 75.0 101.024101 48.0 113.022499 68.0 113.023201 93.0 113.023804 77.0 119.032501 50.0 119.033203 81.0 119.033897 94.0 119.034599 67.0 143.033798 54.0 161.043594 54.0 161.044693 55.0 169.982498 52.0 169.983704 88.0 169.984894 106.0 169.986099 76.0 178.285797 56.0 178.287094 55.0 179.051102 59.0 179.052399 142.0 179.053696 233.0 179.054993 272.0 179.056305 193.0 179.057602 102.0 341.097107 160.0 341.100494 464.0 341.103912 789.0 341.1073 999.0 341.110596 758.0 341.114014 438.0 341.117401 141.0 342.103699 71.0 342.107086 121.0 342.110504 149.0 342.113892 108.0 342.11731 59.0 455.036987 56.0 473.991608 53.0 473.997101 141.0 474.002686 235.0 474.008209 277.0 474.013702 197.0 474.019287 106.0 571.964111 103.0 571.971375 166.0 571.978821 182.0 571.986084 125.0 571.99353 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335024 PEPMASS=479.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 250.0915 Da; putative annotation: N/A; putative formula: C7H14N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:589_1mgmL_neg:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335024 SCANS=13485 57.0336 111.0 70.844101 65.0 94.382896 65.0 96.163002 68.0 121.930603 74.0 139.112 112.0 183.101898 825.0 185.117599 999.0 222.191406 139.0 222.214905 137.0 225.994904 67.0 227.093201 326.0 229.107193 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335025 PEPMASS=619.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 250.0708 Da; putative annotation: N/A; putative formula: C11H14N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:10299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335025 SCANS=13486 221.082306 265.0 295.125397 100.0 339.097809 161.0 354.103912 164.0 369.13031 448.0 619.201294 999.0 619.23407 939.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335026 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 50 eV:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335026 SCANS=13487 59.013 75.0 71.014603 129.0 72.992401 120.0 73.029602 45.0 75.008102 146.0 85.028297 217.0 87.007301 61.0 89.024597 70.0 95.013199 49.0 96.959396 47.0 99.006599 64.0 101.022003 80.0 103.002502 83.0 113.0242 746.0 117.018204 90.0 129.019806 44.0 131.035095 75.0 133.013702 99.0 175.026093 53.0 192.980804 43.0 193.034103 381.0 205.085693 128.0 219.105896 53.0 231.066605 90.0 233.118393 70.0 245.077896 53.0 259.173706 51.0 272.127808 44.0 273.180389 62.0 275.198212 61.0 284.131805 42.0 285.183685 43.0 291.123413 90.0 301.174408 56.0 319.144196 40.0 319.190186 999.0 320.194794 202.0 321.167603 60.0 321.204315 81.0 322.169586 59.0 383.156311 49.0 429.194305 191.0 430.19751 59.0 477.210388 158.0 478.209686 43.0 495.225494 481.0 495.263 76.0 496.226898 123.0 496.269501 49.0 497.237 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335027 PEPMASS=226.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 116.0096 Da; putative annotation: N/A; putative formula: C8H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_22_EMR_04_8_MC_Hilic_neg-EMR_04_8_MC:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335027 SCANS=13488 67.028297 40.0 80.037498 54.0 81.046303 119.0 88.0429 45.0 89.024803 57.0 93.043701 76.0 93.053101 12.0 107.047302 25.0 108.062599 25.0 110.019897 13.0 110.071404 999.0 128.0327 89.0 130.0849 55.0 138.066803 135.0 146.067398 197.0 146.077499 102.0 154.061798 202.0 180.0755 65.0 182.094498 179.0 208.070206 26.0 226.060898 36.0 226.082794 730.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335028 PEPMASS=711.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 208.061 Da; putative annotation: N/A; putative formula: C9H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_84:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335028 SCANS=13489 101.027298 493.0 143.036697 465.0 161.0448 414.0 161.0448 559.0 161.0448 569.0 161.0448 999.0 161.046799 447.0 161.046799 984.0 161.050797 562.0 179.047104 544.0 179.053406 403.0 179.057693 357.0 179.057693 368.0 221.069397 327.0 247.084396 385.0 263.081085 389.0 281.072113 454.0 281.082794 327.0 281.09079 353.0 282.088013 443.0 282.090698 371.0 341.099304 364.0 341.108093 371.0 341.108093 451.0 341.108093 569.0 341.111115 368.0 341.111115 371.0 341.111115 594.0 341.111115 681.0 341.114014 332.0 383.102509 429.0 383.105591 389.0 383.118103 433.0 383.118103 436.0 383.121185 343.0 383.124298 483.0 425.116089 504.0 425.125885 566.0 425.132385 617.0 443.125885 375.0 443.142609 350.0 503.161285 339.0 503.164795 357.0 504.166901 468.0 545.171875 336.0 545.171875 378.0 545.179321 429.0 546.177795 353.0 587.159729 325.0 587.186584 818.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335029 PEPMASS=292.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 98.9908 Da; putative annotation: N/A; putative formula: C2HN3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:5229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335029 SCANS=13490 59.012501 141.0 61.9869 374.0 61.988998 25.0 69.033302 40.0 71.012703 241.0 72.991798 520.0 73.028198 398.0 83.012604 135.0 85.028297 364.0 95.012497 39.0 99.007599 122.0 100.0158 25.0 101.0233 146.0 102.456596 23.0 103.038696 37.0 113.0233 999.0 117.027199 29.0 129.018097 375.0 131.0336 594.0 143.990005 33.0 157.012604 166.0 157.969299 417.0 158.005203 62.0 175.023102 631.0 179.938202 30.0 189.038696 45.0 198.001099 46.0 207.048798 997.0 232.003204 42.0 235.503098 26.0 241.988998 36.0 253.153305 33.0 269.924988 29.0 292.025787 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335030 PEPMASS=541.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE 5'-DIPHOSPHATE (delta mass: 114.0304 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_H1-H12_NEG:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335030 SCANS=13491 69.404602 58.0 78.958603 518.0 96.969498 103.0 121.421898 67.0 135.030594 896.0 158.924698 999.0 174.980103 92.0 192.991196 86.0 206.608307 62.0 223.311295 54.0 230.675293 59.0 248.677597 53.0 272.955994 821.0 329.028107 752.0 357.468597 52.0 369.782104 54.0 408.53241 53.0 408.997986 249.0 427.006989 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335031 PEPMASS=213.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 61.9558 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_72_EMR_04_N-27_PA_Hilic_neg-EMR_04_N-27_PA:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335031 SCANS=13492 55.016998 29.0 59.0135 240.0 71.013802 132.0 89.021599 664.0 91.027 112.0 93.038002 75.0 101.024902 157.0 110.024597 82.0 118.994202 85.0 134.989899 182.0 151.059006 433.0 152.066696 241.0 153.066406 726.0 177.013397 572.0 195.0065 218.0 195.019608 573.0 212.974899 57.0 213.065308 999.0 213.189102 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335032 PEPMASS=793.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 630.4351 Da; putative annotation: N/A; putative formula: C35H66O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335032 SCANS=13493 59.012798 999.0 62.629501 149.0 69.4263 143.0 71.012703 266.0 71.416298 153.0 72.991898 203.0 73.028397 284.0 85.028397 242.0 87.007599 299.0 88.488899 168.0 89.023102 263.0 101.023102 267.0 103.038597 365.0 112.984703 167.0 115.038803 496.0 127.038597 231.0 131.033905 596.0 143.034103 699.0 145.050003 249.0 154.473404 184.0 162.843597 140.0 163.060806 774.0 164.294205 153.0 205.070496 802.0 253.2173 285.0 303.288086 489.0 350.204498 155.0 479.251007 148.0 506.845306 161.0 582.349976 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335033 PEPMASS=421.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335033 SCANS=13494 50.097801 159.0 54.431702 146.0 59.012402 881.0 70.2379 183.0 71.012497 453.0 71.903603 183.0 72.991699 668.0 73.028 260.0 75.007599 251.0 85.028297 999.0 87.007401 281.0 89.023003 421.0 90.103798 194.0 100.703499 226.0 101.023102 242.0 105.693398 190.0 113.023201 793.0 116.617897 200.0 133.013596 190.0 141.508499 227.0 152.658005 227.0 160.928894 203.0 163.603806 231.0 183.138596 238.0 221.574997 229.0 227.128403 471.0 245.078201 412.0 245.139801 454.0 245.711105 211.0 286.406799 187.0 397.657715 197.0 421.168701 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335034 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 81.9943 Da; putative annotation: N/A; putative formula: C6H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335034 SCANS=13495 50.217899 53.0 57.0331 217.0 59.012501 742.0 62.4324 53.0 68.747902 65.0 71.012497 634.0 72.9916 262.0 74.922699 56.0 75.007202 463.0 78.7145 57.0 85.028 981.0 87.007301 278.0 89.023003 171.0 94.028503 124.0 95.012497 160.0 96.958603 706.0 99.007301 268.0 102.792099 61.0 103.002296 108.0 113.023102 802.0 115.002602 103.0 117.0177 156.0 123.043503 62.0 128.633606 78.0 129.018097 119.0 142.4487 69.0 144.826599 61.0 177.018494 187.0 185.059998 114.0 213.054901 359.0 214.062607 94.0 215.029205 62.0 229.087006 192.0 258.053802 441.0 273.076904 559.0 273.11261 310.0 273.172394 124.0 351.163086 999.0 368.762207 79.0 369.173889 149.0 449.100311 102.0 449.149994 184.0 449.203705 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335035 PEPMASS=218.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 42.0194 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:28:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335035 SCANS=13496 77.616096 11.0 79.495201 12.0 112.039101 20.0 116.049698 20.0 117.033798 236.0 134.060699 64.0 148.0401 12.0 148.076096 121.0 158.060501 84.0 161.047607 43.0 174.091202 10.0 176.071304 999.0 186.055695 240.0 190.087296 10.0 200.072205 20.0 218.082199 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335036 PEPMASS=671.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 356.1312 Da; putative annotation: N/A; putative formula: C26H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335036 SCANS=13497 59.012402 34.0 71.012299 32.0 72.991798 14.0 85.027901 14.0 89.023003 44.0 91.797203 18.0 91.802498 17.0 101.022903 41.0 108.020302 23.0 109.028297 15.0 113.0224 14.0 116.927299 69.0 121.028297 13.0 123.043602 47.0 135.044006 57.0 137.023193 38.0 152.010498 27.0 161.0233 33.0 163.002899 68.0 164.010406 311.0 165.018204 724.0 167.034302 65.0 179.034103 37.0 181.812393 13.0 189.990204 42.0 190.997406 98.0 192.005493 46.0 193.049805 23.0 197.044495 48.0 209.008408 198.0 212.047699 19.0 228.042892 14.0 232.036102 14.0 240.040894 14.0 247.061005 25.0 255.030304 20.0 256.037415 152.0 271.06131 67.0 273.039093 13.0 285.042297 21.0 299.018799 17.0 300.027313 463.0 301.031403 15.0 314.042999 47.0 315.050812 999.0 315.088989 23.0 316.053711 51.0 329.067596 14.0 505.710114 14.0 670.083313 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335037 PEPMASS=595.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 400.2466 Da; putative annotation: N/A; putative formula: C24H37N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335037 SCANS=13498 59.012501 710.0 63.984798 150.0 69.994698 121.0 71.012398 445.0 76.022697 122.0 78.685402 121.0 85.028297 221.0 89.023003 154.0 95.472 129.0 99.007202 154.0 101.022598 186.0 108.337997 105.0 111.363503 120.0 116.000504 115.0 120.482201 110.0 121.027802 145.0 177.018494 478.0 196.357605 111.0 254.319 118.0 383.920197 137.0 417.249908 297.0 549.289978 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335038 PEPMASS=587.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 60.2547 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335038 SCANS=13499 59.013199 22.0 83.049896 43.0 109.029602 34.0 111.045097 31.0 121.029503 285.0 123.045197 47.0 137.024399 63.0 155.035095 74.0 161.024597 38.0 405.118713 41.0 527.155273 230.0 587.410217 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335039 PEPMASS=373.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:3728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335039 SCANS=13500 50.277199 44.0 54.561699 42.0 55.935902 44.0 60.0121 57.0 60.1343 48.0 60.382 46.0 69.086197 44.0 71.014198 91.0 72.382103 42.0 85.030197 315.0 87.009399 46.0 95.014297 168.0 99.0093 135.0 113.021797 49.0 113.025398 620.0 123.009804 66.0 124.017303 84.0 146.961807 70.0 153.056702 62.0 167.0 131.0 168.007904 383.0 173.473404 98.0 174.957397 125.0 175.026199 122.0 182.023697 616.0 197.047501 999.0 300.553314 49.0 300.713013 45.0 304.915985 57.0 327.195892 92.0 373.08139 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335040 PEPMASS=621.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 280.1467 Da; putative annotation: N/A; putative formula: C19H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096877_n:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335040 SCANS=13501 57.0331 633.0 59.012199 389.0 59.139 107.0 69.9263 116.0 71.0121 195.0 71.807297 105.0 82.491302 105.0 87.317398 101.0 89.022903 186.0 94.246399 113.0 96.958603 135.0 99.043701 162.0 101.022903 468.0 113.022797 137.0 149.830093 114.0 165.906906 115.0 178.0616 116.0 297.150513 212.0 315.159088 782.0 459.2005 261.0 460.313293 119.0 477.212799 999.0 519.221008 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335041 PEPMASS=603.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.3647 Da; putative annotation: N/A; putative formula: C29H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335041 SCANS=13502 59.012199 360.0 62.535099 90.0 63.769501 86.0 66.3433 96.0 68.824501 105.0 71.012299 240.0 74.913498 107.0 75.007004 336.0 85.027901 541.0 91.1791 109.0 95.0121 189.0 99.007301 177.0 112.984299 146.0 113.023003 999.0 150.634903 117.0 163.075897 567.0 175.024399 253.0 194.988403 127.0 209.147293 137.0 455.736511 131.0 467.315186 379.0 603.389587 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335042 PEPMASS=486.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 307.8252 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335042 SCANS=13503 56.969501 70.0 59.012299 338.0 71.012398 445.0 72.9916 203.0 73.028099 480.0 75.007301 150.0 77.753799 70.0 83.012299 229.0 85.028 156.0 87.007401 105.0 87.902 89.0 89.022903 758.0 92.926697 118.0 96.958504 326.0 97.027901 108.0 101.023003 793.0 107.069504 93.0 113.023201 552.0 119.033501 209.0 126.018898 91.0 127.0504 101.0 129.018097 144.0 143.0336 112.0 145.013107 999.0 145.050201 165.0 145.060699 660.0 151.860992 92.0 161.044907 256.0 163.060303 135.0 174.087494 125.0 176.900696 197.0 179.054901 130.0 260.876007 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335043 PEPMASS=509.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 348.1209 Da; putative annotation: N/A; putative formula: C18H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335043 SCANS=13504 57.033298 40.0 59.012299 279.0 71.012398 498.0 73.027901 168.0 80.818901 33.0 80.977097 33.0 85.028198 203.0 89.023102 297.0 93.032997 39.0 93.298302 37.0 95.012299 40.0 97.027802 54.0 99.007301 79.0 101.023003 433.0 113.023102 309.0 123.043999 65.0 131.0336 225.0 134.035904 51.0 137.023193 255.0 143.034393 47.0 149.048401 44.0 149.059402 212.0 152.009995 45.0 156.067596 40.0 159.0289 130.0 161.044495 627.0 163.039001 40.0 165.055206 48.0 167.033905 183.0 175.095398 69.0 181.049301 62.0 197.044998 36.0 203.634003 41.0 212.069 64.0 227.091705 98.0 254.983994 39.0 281.067291 177.0 308.060089 39.0 311.078308 92.0 311.82959 40.0 317.140015 149.0 329.139709 130.0 331.176514 999.0 345.034698 53.0 347.150085 801.0 369.313202 41.0 463.216888 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335044 PEPMASS=605.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335044 SCANS=13505 83.050201 112.0 93.034599 34.0 101.024498 38.0 109.029602 118.0 111.045197 455.0 113.024498 44.0 121.029602 76.0 122.032997 16.0 123.045197 357.0 127.040199 22.0 137.024506 197.0 143.035095 14.0 145.029602 12.0 153.019394 13.0 155.035004 381.0 161.045593 112.0 173.045593 13.0 202.078796 28.0 223.082306 17.0 267.087402 15.0 285.0979 51.0 299.077209 79.0 315.072113 17.0 317.087708 48.0 405.118805 150.0 423.129395 349.0 449.108704 62.0 455.119293 30.0 461.108704 29.0 517.171082 13.0 527.155518 14.0 528.158813 16.0 529.161377 148.0 561.160217 999.0 561.290283 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335045 PEPMASS=413.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 218.0586 Da; putative annotation: N/A; putative formula: C5H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_036:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335045 SCANS=13506 59.012901 999.0 67.258698 363.0 69.430603 336.0 71.0131 457.0 72.991501 987.0 73.028801 688.0 81.199203 421.0 84.401199 369.0 85.028198 444.0 87.007698 421.0 89.023102 419.0 99.044403 404.0 111.045799 396.0 126.056297 387.0 132.923798 386.0 175.074402 400.0 175.111298 711.0 177.047501 413.0 201.128494 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335046 PEPMASS=415.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 72.0212 Da; putative annotation: Lactic acid; LC-tDDA; CE10; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335046 SCANS=13507 57.033401 12.0 59.012798 225.0 71.012802 183.0 71.017197 14.0 73.028397 53.0 83.012497 21.0 85.028503 40.0 87.007301 11.0 89.023399 277.0 92.282898 14.0 97.028 14.0 99.007599 26.0 101.0233 364.0 113.023399 139.0 119.024902 14.0 119.033897 208.0 125.023102 22.0 128.033997 24.0 131.033798 23.0 143.034195 81.0 149.045197 11.0 159.029007 12.0 161.0448 82.0 179.055801 89.0 185.045105 50.0 203.054794 10.0 207.086899 276.0 245.065598 11.0 369.086487 23.0 369.140198 999.0 369.184113 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335047 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.069 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep1:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335047 SCANS=13508 54.5173 92.0 59.012501 601.0 66.752998 94.0 70.850601 166.0 71.012398 638.0 73.027802 178.0 76.299004 106.0 78.957703 106.0 85.028 345.0 85.600601 87.0 87.007599 146.0 89.023102 488.0 92.926399 464.0 94.9235 261.0 96.958603 219.0 97.296898 111.0 101.023003 967.0 103.995003 97.0 110.974197 278.0 113.023102 432.0 119.033897 182.0 131.034302 165.0 140.107895 93.0 143.034103 161.0 150.946304 209.0 156.894608 301.0 158.933899 185.0 161.044907 200.0 193.034103 109.0 193.071304 771.0 218.885406 275.0 228.841293 673.0 236.8564 169.0 236.895004 142.0 238.872406 114.0 258.86731 218.0 258.919586 163.0 260.882904 163.0 286.869385 315.0 286.901398 154.0 297.057587 144.0 318.090912 104.0 355.124695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335048 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 192.063 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335048 SCANS=13509 50.775902 49.0 54.937 54.0 59.013901 999.0 59.217602 67.0 60.365898 55.0 63.354698 55.0 63.962399 268.0 69.034599 65.0 69.749298 54.0 71.013901 524.0 73.0299 75.0 78.959198 534.0 78.986 181.0 85.029503 415.0 89.024597 426.0 93.034698 106.0 96.969704 87.0 101.0243 295.0 102.463501 61.0 105.624802 58.0 106.495598 67.0 107.014 608.0 113.024803 100.0 119.0354 167.0 125.024498 394.0 135.066605 315.0 143.490601 65.0 161.046204 126.0 164.313004 67.0 169.014496 587.0 178.9552 75.0 179.056595 198.0 190.953705 83.0 191.056107 847.0 239.588806 85.0 297.118896 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335049 PEPMASS=1537.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1388.6404 Da; putative annotation: (3.beta.,5.xi.,9.xi.,16.alpha.,18.xi.,22.alpha.,28R)-16-(Acetyloxy)-22-((2E)-hex-2-enoyloxy)-28-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.alpha.-L-mannopyranosyl-(1->2)-.beta.-D-galactopyranosyl-(1->3)-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosiduronic acid; putative formula: C67H104O30) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335049 SCANS=13510 53.789001 115.0 56.423599 122.0 59.012402 999.0 63.462101 127.0 63.685001 100.0 71.012497 610.0 71.834702 126.0 72.991699 235.0 73.028099 308.0 85.028198 402.0 87.0075 391.0 89.023003 467.0 95.012604 175.0 99.0075 573.0 99.044403 151.0 101.023102 453.0 113.0233 451.0 115.038696 626.0 127.0392 193.0 131.033905 633.0 143.033997 811.0 145.049103 419.0 147.043594 146.0 205.071304 519.0 283.461609 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335050 PEPMASS=657.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 478.2349 Da; putative annotation: .beta.-D-Glucopyranosyl 6-O-(8-methylnonanoyl)-.beta.-D-glucopyranoside; putative formula: C22H38O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335050 SCANS=13511 55.018002 35.0 57.0336 33.0 59.012901 876.0 71.012901 816.0 73.028503 337.0 75.007797 14.0 81.033501 12.0 83.012901 86.0 83.049301 11.0 85.028603 362.0 87.007896 29.0 89.023499 411.0 95.013 51.0 97.028801 31.0 97.047997 12.0 99.007896 116.0 99.043999 12.0 101.023499 879.0 103.0392 187.0 111.007797 10.0 113.023598 481.0 115.039299 13.0 115.075897 18.0 119.034203 215.0 125.023804 40.0 127.039597 14.0 129.018799 33.0 131.0345 29.0 143.034302 69.0 145.050201 38.0 159.029205 107.0 161.044998 430.0 163.060593 140.0 179.055603 36.0 194.768295 11.0 205.071503 15.0 235.7341 10.0 247.082397 14.0 303.233307 69.0 303.490906 10.0 303.510986 33.0 447.275604 31.0 465.285797 998.0 545.610474 12.0 554.424316 11.0 556.229126 12.0 611.344116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335051 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 310.1417 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C5:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335051 SCANS=13512 59.0131 15.0 71.013298 57.0 73.028801 12.0 83.013702 22.0 85.029198 22.0 87.008499 28.0 99.008598 17.0 101.024399 49.0 106.042397 12.0 109.029404 19.0 111.008797 20.0 113.024399 44.0 121.029297 29.0 121.065903 12.0 123.008797 29.0 127.0037 18.0 136.988007 19.0 137.024307 87.0 138.032303 60.0 139.003693 17.0 153.055801 109.0 154.027206 10.0 155.034897 14.0 165.092102 999.0 166.998306 19.0 181.014297 124.0 182.022202 162.0 183.029907 95.0 196.038101 36.0 197.045593 651.0 211.061493 12.0 225.040695 18.0 281.067108 14.0 326.064209 71.0 327.07251 12.0 341.087799 567.0 447.130798 17.0 492.1633 22.0 507.187012 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335052 PEPMASS=414.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 221.09 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335052 SCANS=13513 58.385101 71.0 59.0135 81.0 72.992996 184.0 80.368202 88.0 89.024101 138.0 92.063698 79.0 103.003502 119.0 113.0242 207.0 131.035202 107.0 131.789307 71.0 137.988602 71.0 193.035294 999.0 195.051407 202.0 196.055099 141.0 200.021194 81.0 255.026794 73.0 364.611603 84.0 392.630096 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335053 PEPMASS=667.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 506.3215 Da; putative annotation: N/A; putative formula: C35H43N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335053 SCANS=13514 50.191898 132.0 51.8088 127.0 58.9953 157.0 59.012699 152.0 67.6828 394.0 67.686798 516.0 67.754601 137.0 71.012497 506.0 73.028397 237.0 85.027603 157.0 89.0233 417.0 101.023102 376.0 112.9841 152.0 113.023003 310.0 119.033699 183.0 140.592697 144.0 151.444305 143.0 161.044907 999.0 327.233795 409.0 367.264404 685.0 385.273987 794.0 389.279785 147.0 577.204224 147.0 621.389771 805.0 667.379395 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335054 PEPMASS=521.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 358.1642 Da; putative annotation: N/A; putative formula: C18H22N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335054 SCANS=13515 59.0126 243.0 67.770599 198.0 71.012604 156.0 73.028297 75.0 85.028198 91.0 89.023201 144.0 90.798599 33.0 98.097801 38.0 101.023399 304.0 103.038902 225.0 112.985001 76.0 119.033798 77.0 125.023102 191.0 143.0345 52.0 145.0495 59.0 163.060593 445.0 167.107193 999.0 180.310394 29.0 195.067703 33.0 205.071793 53.0 248.699097 38.0 251.334106 31.0 289.093689 38.0 303.660492 30.0 307.104797 425.0 333.535004 34.0 353.110199 48.0 475.219391 419.0 521.228577 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335055 PEPMASS=317.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 135.0675 Da; putative annotation: N/A; putative formula: C8H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335055 SCANS=13516 59.0145 206.0 66.041702 146.0 113.025902 127.0 123.056297 917.0 125.027496 267.0 127.041298 67.0 127.089302 236.0 137.070602 140.0 147.049896 290.0 153.047607 333.0 164.071396 956.0 182.106293 81.0 185.044205 163.0 231.150696 999.0 257.085388 479.0 317.149994 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335056 PEPMASS=565.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 254.0628 Da; putative annotation: N/A; putative formula: C13H10N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335056 SCANS=13517 52.8946 85.0 54.608898 86.0 59.012901 336.0 61.755402 89.0 82.509201 113.0 83.049698 435.0 89.023804 125.0 91.914497 126.0 102.956703 212.0 103.003403 908.0 107.648903 113.0 117.090103 108.0 121.029503 450.0 125.0243 158.0 131.224304 111.0 137.024094 112.0 146.942001 110.0 155.100098 124.0 169.014206 372.0 189.0923 999.0 190.095703 151.0 195.982498 114.0 205.087204 305.0 233.611893 101.0 264.438385 109.0 269.745605 128.0 311.128693 983.0 312.133209 220.0 333.111908 219.0 339.123413 175.0 427.566803 125.0 437.034607 182.0 547.7453 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335057 PEPMASS=567.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.2919 Da; putative annotation: N/A; putative formula: C25H44P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:11573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335057 SCANS=13518 51.0014 72.0 51.993801 66.0 52.963299 63.0 53.658798 73.0 54.739601 80.0 55.169498 62.0 57.033901 101.0 59.0131 544.0 71.013298 815.0 73.028999 286.0 73.081902 80.0 79.515297 73.0 80.527496 84.0 83.013397 167.0 84.689102 76.0 85.029099 293.0 85.087097 79.0 89.024101 301.0 99.008499 130.0 101.024101 999.0 105.155701 94.0 112.985603 102.0 113.0243 473.0 119.034798 121.0 143.034698 101.0 159.0298 136.0 159.878296 93.0 161.045502 872.0 169.014008 222.0 222.470093 86.0 277.129395 133.0 314.598511 86.0 341.270111 216.0 405.249908 391.0 475.72879 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335058 PEPMASS=306.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 169.1469 Da; putative annotation: N/A; putative formula: C10H19NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335058 SCANS=13519 50.618801 12.0 53.962299 10.0 65.039703 27.0 81.034698 51.0 87.9254 21.0 87.979797 12.0 91.843102 11.0 92.050697 12.0 93.034798 28.0 103.920502 32.0 108.045601 57.0 109.029602 690.0 110.9758 13.0 117.214401 11.0 123.946503 33.0 124.040398 15.0 125.024803 52.0 134.025101 35.0 135.008896 83.0 135.032501 65.0 136.040604 449.0 137.024704 289.0 152.035599 430.0 153.038406 11.0 155.639297 11.0 170.155304 151.0 222.874496 14.0 241.033203 12.0 244.171005 27.0 260.165802 12.0 262.181396 32.0 288.160889 999.0 306.172607 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335059 PEPMASS=460.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 311.1125 Da; putative annotation: N/A; putative formula: C14H21N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335059 SCANS=13520 59.012798 118.0 71.012901 160.0 79.596199 39.0 89.023399 284.0 90.026901 59.0 101.023598 59.0 105.254501 41.0 109.145599 44.0 110.886803 41.0 113.0233 177.0 128.034302 999.0 131.033997 252.0 132.037704 111.0 144.284103 44.0 146.045197 161.0 149.045197 82.0 150.048294 61.0 220.739197 58.0 220.759598 63.0 239.066895 318.0 460.1539 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335060 PEPMASS=414.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 129.9581 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335060 SCANS=13521 52.256001 15.0 53.113602 11.0 61.9874 15.0 63.961601 263.0 64.969398 172.0 67.196602 15.0 87.598396 16.0 94.994698 23.0 111.402901 16.0 112.985397 31.0 118.965897 54.0 124.006599 14.0 127.002296 17.0 139.993896 197.0 141.001602 748.0 142.005005 34.0 146.961197 376.0 148.957306 26.0 152.011795 21.0 164.074997 265.0 174.956299 16.0 198.059402 765.0 199.062897 18.0 221.983704 16.0 235.964996 18.0 240.105804 128.0 244.985001 18.0 246.998901 19.0 249.979797 29.0 250.994003 57.0 271.000885 77.0 278.915497 60.0 281.970703 16.0 284.096191 736.0 285.098389 65.0 288.990601 29.0 291.010406 21.0 386.05899 305.0 387.064514 32.0 414.054291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335061 PEPMASS=1072.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208187 CollisionEnergy:102040 (delta mass: 578.3548 Da; putative annotation: N/A; putative formula: C43H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8247:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335061 SCANS=13522 85.0271 101.0 118.064201 95.0 121.064301 210.0 123.044296 89.0 125.058998 674.0 135.078506 100.0 148.044006 85.0 149.059494 293.0 151.073593 98.0 161.077301 81.0 163.074097 232.0 172.074295 254.0 173.086899 104.0 189.090897 230.0 198.092407 314.0 210.090897 438.0 214.084 79.0 241.108902 166.0 252.1064 121.0 264.139801 325.0 266.114899 184.0 268.132202 112.0 269.105713 467.0 279.129608 143.0 280.133514 124.0 282.148712 999.0 283.149994 161.0 297.138092 114.0 306.153015 142.0 315.151093 90.0 316.138885 80.0 323.153595 378.0 334.147888 143.0 341.163391 197.0 342.14859 85.0 360.159607 617.0 361.214813 420.0 362.210602 83.0 371.200592 88.0 378.171997 136.0 386.209808 110.0 388.192413 267.0 406.199799 279.0 414.207794 306.0 432.21701 643.0 433.222595 104.0 450.226898 923.0 451.240387 83.0 494.218689 920.0 495.220001 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335062 PEPMASS=603.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.3294 Da; putative annotation: N/A; putative formula: C28H44O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S04:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335062 SCANS=13523 57.034599 41.0 59.014198 86.0 61.988201 112.0 68.994904 46.0 71.013199 41.0 75.008499 24.0 85.029404 202.0 87.008797 44.0 89.024101 15.0 95.014397 78.0 99.009201 45.0 103.003899 35.0 106.263199 23.0 112.985901 110.0 113.024803 377.0 113.061096 26.0 122.796402 16.0 129.019699 25.0 165.054596 17.0 172.134598 15.0 175.025101 167.0 214.0401 49.0 300.970795 35.0 324.005402 17.0 371.295013 17.0 427.322113 999.0 428.327087 94.0 464.647797 22.0 603.352173 337.0 603.440674 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335063 PEPMASS=649.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 486.3183 Da; putative annotation: N/A; putative formula: C31H42N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:7214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335063 SCANS=13524 57.033199 11.0 58.004601 16.0 59.009499 15.0 59.012501 406.0 61.986801 16.0 69.033096 16.0 71.012398 260.0 72.9916 143.0 73.028099 227.0 75.007103 23.0 81.032997 22.0 83.012199 20.0 83.048599 18.0 85.028099 188.0 85.999298 28.0 87.007301 223.0 87.043602 102.0 89.023003 168.0 99.007401 37.0 99.043701 33.0 101.023003 186.0 103.032303 14.0 103.038597 194.0 109.028099 44.0 113.023003 96.0 115.038597 167.0 119.0336 84.0 123.043503 12.0 125.022903 19.0 127.038597 136.0 131.033707 445.0 131.048294 11.0 133.028107 24.0 135.043793 202.0 143.0336 483.0 143.045303 14.0 145.049393 202.0 161.023193 133.0 161.043594 14.0 163.059998 200.0 169.122299 999.0 170.125793 27.0 178.026199 12.0 179.033707 75.0 187.133194 31.0 197.0448 20.0 205.070801 381.0 205.090393 15.0 247.082306 14.0 479.25 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335064 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 131.0121 Da; putative annotation: N/A; putative formula: C6HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:7342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335064 SCANS=13525 63.436001 21.0 64.762199 21.0 65.014099 58.0 66.009201 25.0 66.649597 26.0 74.866997 21.0 78.009399 46.0 78.022003 28.0 79.0299 235.0 79.447197 27.0 86.475502 26.0 93.034401 193.0 93.045502 60.0 104.139503 23.0 106.041199 505.0 106.053497 223.0 107.048103 25.0 107.933998 22.0 118.029701 46.0 123.036201 22.0 128.562698 23.0 129.576706 23.0 133.051407 32.0 134.072601 70.0 142.188095 24.0 146.025101 46.0 147.428406 24.0 148.039505 60.0 148.075699 999.0 149.047104 64.0 156.033203 54.0 161.047104 98.0 162.539993 22.0 177.078003 33.0 183.012405 309.0 184.019302 28.0 208.060394 481.0 243.339294 27.0 267.052612 33.0 269.068207 387.0 273.28421 22.0 297.099915 468.0 297.151611 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335065 PEPMASS=525.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 346.1469 Da; putative annotation: N/A; putative formula: C25H18N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B9_618:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335065 SCANS=13526 53.399799 150.0 59.0131 747.0 63.199902 184.0 71.013397 572.0 78.386101 177.0 84.777802 179.0 89.0242 999.0 91.891602 197.0 101.0243 258.0 117.308098 210.0 119.035004 196.0 140.042694 186.0 140.108398 227.0 179.055893 343.0 210.227905 199.0 343.124115 798.0 358.179291 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335066 PEPMASS=216.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335066 SCANS=13527 53.967899 11.0 63.2999 10.0 71.005798 10.0 71.550797 11.0 71.981201 11.0 127.5326 14.0 157.052902 72.0 171.068497 100.0 172.076202 999.0 198.055801 14.0 216.066696 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335067 PEPMASS=537.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 358.2148 Da; putative annotation: N/A; putative formula: C15H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096913_n:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335067 SCANS=13528 59.012402 953.0 59.243099 170.0 71.012398 461.0 75.007004 227.0 89.022797 999.0 101.023399 383.0 119.032898 220.0 179.055298 290.0 213.997803 231.0 215.746704 210.0 241.100906 196.0 414.348297 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335068 PEPMASS=597.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 472.1726 Da; putative annotation: N/A; putative formula: C19H29N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335068 SCANS=13529 57.034698 472.0 57.0369 78.0 65.003403 225.0 66.354202 72.0 75.870003 76.0 78.236397 82.0 81.034599 80.0 83.014198 215.0 89.440804 77.0 107.013603 122.0 117.034103 117.0 124.0168 89.0 125.024498 999.0 151.003906 270.0 152.011307 118.0 179.000198 97.0 205.630005 100.0 259.061401 947.0 269.04599 731.0 287.056091 484.0 395.102203 91.0 399.9823 89.0 434.781311 115.0 440.178009 93.0 493.181702 121.0 554.155884 103.0 563.031921 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335069 PEPMASS=245.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 49.9769 Da; putative annotation: N/A; putative formula: C3H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335069 SCANS=13530 55.018002 21.0 59.013 29.0 71.012901 52.0 73.028702 19.0 75.007896 359.0 83.012901 31.0 87.007896 82.0 89.023499 30.0 99.007797 65.0 101.023102 13.0 114.023499 47.0 115.019897 204.0 115.039101 34.0 117.018402 35.0 129.019897 42.0 131.012894 26.0 133.049698 26.0 145.013504 62.0 177.039902 999.0 177.076797 18.0 201.040695 12.0 202.038193 10.0 219.676498 18.0 245.025497 11.0 245.047897 17.0 245.086807 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335070 PEPMASS=247.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 57.0701 Da; putative annotation: N/A; putative formula: C2H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC18:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335070 SCANS=13531 189.093994 620.0 189.093994 999.0 190.095901 761.0 202.099304 821.0 205.123505 691.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335071 PEPMASS=1093.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 616.1061 Da; putative annotation: N/A; putative formula: C34H24N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:8664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335071 SCANS=13532 57.047798 55.0 61.572701 62.0 67.969498 52.0 77.694702 62.0 79.154099 56.0 87.848 50.0 89.821404 49.0 90.880096 56.0 96.410797 78.0 114.756599 63.0 121.179199 57.0 123.102402 60.0 128.195999 57.0 148.060699 67.0 153.406601 60.0 169.204498 63.0 200.861099 72.0 205.086899 412.0 208.498505 64.0 224.9431 62.0 254.689804 70.0 327.123901 999.0 328.128204 198.0 345.373596 64.0 477.177399 248.0 672.168701 69.0 775.687683 86.0 946.138306 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335072 PEPMASS=941.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 648.336 Da; putative annotation: N/A; putative formula: C37H44N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_91_P-FW-DF-Inc_1__311:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335072 SCANS=13533 69.162201 23.0 71.013603 59.0 74.737 23.0 85.561501 22.0 142.355301 25.0 162.343903 23.0 168.102493 22.0 172.233398 27.0 207.139008 42.0 220.147095 248.0 221.133499 48.0 221.154999 784.0 231.246201 22.0 235.133499 35.0 236.105896 952.0 293.176605 999.0 293.984802 26.0 351.268799 25.0 382.913086 25.0 406.956909 24.0 464.045197 23.0 541.341614 24.0 601.553589 23.0 660.454285 25.0 941.514526 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335073 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 164.0472 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:7526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335073 SCANS=13534 57.033901 134.0 59.013199 41.0 71.013199 36.0 75.008202 90.0 85.029099 59.0 87.008301 64.0 89.024002 19.0 99.0084 47.0 101.0242 13.0 101.060501 17.0 102.063698 11.0 109.029297 17.0 119.050003 107.0 121.029198 105.0 122.032799 12.0 129.019196 133.0 145.029297 25.0 159.029694 43.0 161.024094 20.0 161.060898 23.0 163.039902 315.0 164.043198 36.0 177.040298 417.0 177.056 11.0 178.043793 22.0 179.071198 999.0 180.074493 123.0 181.086395 13.0 195.050797 515.0 196.054092 42.0 205.050507 16.0 341.087585 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335074 PEPMASS=368.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 139.0234 Da; putative annotation: N/A; putative formula: CH5N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335074 SCANS=13535 78.957497 753.0 96.968002 122.0 100.908096 10.0 110.114098 11.0 118.949799 19.0 120.010803 35.0 124.005501 27.0 126.620399 11.0 134.021896 32.0 134.045395 999.0 135.029602 152.0 138.978195 112.0 148.035706 13.0 182.024307 17.0 192.988998 150.0 207.911407 16.0 210.999405 296.0 214.970596 48.0 215.103699 11.0 225.922104 12.0 226.015594 21.0 232.981201 20.0 235.994507 45.0 254.002899 16.0 267.072205 34.0 289.971893 35.0 333.119598 15.0 349.942993 40.0 367.94931 36.0 368.037903 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335075 PEPMASS=541.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 200.1053 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335075 SCANS=13536 71.013298 388.0 75.382797 168.0 79.425003 166.0 89.023499 593.0 97.093903 155.0 99.4347 150.0 101.023399 547.0 106.3452 160.0 112.984703 171.0 113.023697 276.0 119.034302 195.0 143.033798 161.0 148.747696 312.0 161.045197 216.0 173.546204 999.0 179.054703 497.0 179.070801 163.0 221.065796 347.0 250.702301 147.0 341.108093 254.0 470.658112 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335076 PEPMASS=727.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 558.1952 Da; putative annotation: N/A; putative formula: C31H26N8OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335076 SCANS=13537 89.025101 46.0 89.281601 39.0 98.087601 34.0 101.025299 125.0 113.024597 81.0 125.025101 53.0 134.350098 33.0 136.0177 114.0 143.036301 41.0 148.750793 158.0 151.041397 690.0 153.180603 32.0 161.0466 60.0 167.572601 32.0 173.546097 171.0 189.554794 35.0 199.822495 39.0 221.067795 53.0 319.584808 35.0 327.126495 77.0 342.113007 43.0 357.138885 917.0 358.141602 72.0 381.060394 33.0 513.422729 40.0 519.196228 42.0 681.24823 999.0 682.25293 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335077 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_6:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335077 SCANS=13538 116.0495 21.0 125.023399 11.0 144.044296 156.0 160.955505 11.0 171.995102 12.0 172.039307 999.0 172.074493 14.0 173.042694 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335078 PEPMASS=735.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorogenic acid, methyl ester (delta mass: 368.1023 Da; putative annotation: N/A; putative formula: C28H16O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_GG9_01_3060:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335078 SCANS=13539 133.028107 23.0 134.0383 19.0 135.043701 330.0 161.023697 126.0 179.033798 467.0 191.054001 19.0 367.102112 999.0 368.103607 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335079 PEPMASS=361.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 196.0592 Da; putative annotation: N/A; putative formula: C7H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_67_Top10_NEG:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335079 SCANS=13540 59.013302 20.0 71.012901 22.0 71.013199 40.0 71.013496 56.0 71.013802 49.0 71.014099 29.0 72.992401 32.0 72.992699 52.0 72.992996 57.0 72.993301 39.0 72.993599 19.0 75.007401 35.0 75.007698 98.0 75.008003 248.0 75.008301 413.0 75.008598 506.0 75.008904 373.0 75.009201 208.0 75.009499 58.0 85.029404 23.0 85.0298 20.0 87.0084 25.0 87.008797 30.0 87.009201 22.0 129.017593 22.0 129.018295 48.0 129.018997 75.0 129.019699 77.0 129.020401 51.0 129.020996 25.0 165.038193 41.0 165.0392 78.0 165.040207 115.0 165.041199 105.0 165.042206 65.0 165.043198 28.0 177.039398 30.0 177.040497 40.0 177.041595 33.0 195.044296 20.0 195.045593 33.0 195.046906 112.0 195.048203 371.0 195.0495 695.0 195.050797 999.0 195.052094 888.0 195.053406 546.0 195.054703 231.0 195.056 63.0 195.057297 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335080 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:5650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335080 SCANS=13541 93.031502 31.0 108.021896 158.0 121.029099 107.0 123.045998 90.0 134.039505 38.0 135.045105 999.0 136.055206 139.0 151.079803 107.0 179.035599 491.0 179.048492 159.0 180.039902 138.0 195.065002 106.0 224.035599 32.0 239.043198 34.0 239.055603 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335081 PEPMASS=673.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 494.289 Da; putative annotation: N/A; putative formula: C28H46O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335081 SCANS=13542 54.872501 207.0 55.873699 185.0 57.628899 168.0 59.012901 869.0 66.254501 189.0 69.079399 182.0 71.012901 732.0 73.028603 309.0 73.0541 191.0 77.760498 191.0 85.028397 240.0 89.023399 391.0 95.0131 193.0 99.008003 190.0 101.023598 999.0 113.0233 484.0 115.602501 195.0 123.4646 189.0 144.9832 188.0 161.0448 351.0 164.145096 201.0 165.871094 176.0 183.832199 181.0 204.494598 180.0 209.718597 189.0 215.2901 213.0 217.319702 264.0 217.329895 345.0 219.613007 191.0 232.505005 208.0 242.949203 174.0 260.345215 198.0 303.504303 359.0 403.733093 191.0 412.209503 197.0 463.267914 358.0 481.277893 427.0 609.323975 356.0 627.338013 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335082 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,4aR)-6-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:11725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335082 SCANS=13543 173.546707 24.0 175.1129 13.0 230.166901 20.0 251.180496 14.0 253.196396 24.0 255.211594 95.0 271.20639 38.0 273.185791 13.0 273.222412 14.0 291.196899 13.0 299.201294 801.0 300.204895 71.0 305.2117 13.0 314.988586 14.0 315.196411 22.0 317.211914 999.0 318.215088 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335083 PEPMASS=508.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 84.9769 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335083 SCANS=13544 51.240101 14.0 57.686798 15.0 61.9869 17.0 71.595001 17.0 79.013298 17.0 89.745399 19.0 94.568901 18.0 131.085403 89.0 142.965805 22.0 145.064697 126.0 147.080307 45.0 175.075607 71.0 177.091003 212.0 187.074997 30.0 189.054993 40.0 189.0914 49.0 201.055099 26.0 203.070602 87.0 208.660004 22.0 210.042892 19.0 276.151093 19.0 298.443909 20.0 305.121796 29.0 307.169006 32.0 319.133911 68.0 323.128204 156.0 335.165192 985.0 379.154785 310.0 423.144806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335084 PEPMASS=607.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335084 SCANS=13545 64.162598 15.0 76.967903 15.0 78.082703 18.0 83.640297 18.0 87.287201 19.0 90.817101 16.0 93.905296 16.0 119.713501 18.0 127.086601 24.0 140.070496 46.0 188.254898 17.0 194.1539 18.0 201.538101 20.0 209.879501 18.0 217.1539 19.0 223.143707 83.0 227.139297 26.0 235.6539 18.0 242.1194 27.0 243.134705 246.0 276.172394 32.0 310.212799 199.0 310.24649 23.0 311.197388 21.0 328.224091 175.0 347.19809 41.0 495.250488 22.0 571.349976 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335085 PEPMASS=599.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 482.2524 Da; putative annotation: N/A; putative formula: C26H42O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335085 SCANS=13546 59.012402 53.0 61.073799 16.0 73.028099 341.0 79.403297 16.0 84.022202 15.0 87.043701 310.0 96.958801 82.0 105.212997 17.0 111.492401 17.0 116.927101 84.0 117.042099 21.0 117.054398 999.0 117.060699 21.0 117.3256 20.0 122.514999 18.0 148.772598 18.0 169.754395 18.0 191.759506 19.0 200.697296 18.0 267.700012 20.0 307.324005 18.0 535.16272 21.0 536.807983 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335086 PEPMASS=1001.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 808.3875 Da; putative annotation: N/A; putative formula: C54H52N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:16574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335086 SCANS=13547 71.0121 191.0 72.991402 578.0 73.027702 26.0 75.007103 45.0 85.027702 331.0 87.007103 45.0 89.022598 81.0 92.186897 31.0 92.193001 53.0 93.270599 22.0 95.012199 113.0 99.007202 49.0 101.022697 135.0 103.001999 200.0 105.0177 213.0 113.022697 972.0 113.0308 34.0 114.0261 47.0 116.9814 16.0 128.418106 14.0 129.017899 63.0 131.033203 103.0 133.012497 59.0 146.839798 15.0 157.012802 37.0 161.007599 287.0 163.023605 35.0 175.023407 198.0 176.026901 16.0 177.039001 25.0 193.007797 23.0 193.034103 999.0 205.035004 30.0 249.024399 58.0 288.704987 14.0 330.458588 15.0 337.04361 28.0 663.373779 43.0 839.405273 472.0 895.3974 67.0 983.405518 24.0 1001.420715 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335087 PEPMASS=709.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 488.1424 Da; putative annotation: N/A; putative formula: C15H28N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:4965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335087 SCANS=13548 69.0345 86.0 71.050102 183.0 94.925301 88.0 121.029503 80.0 149.097504 70.0 177.091797 135.0 221.082001 999.0 317.1362 174.0 465.150787 141.0 582.400879 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335088 PEPMASS=324.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 235.1139 Da; putative annotation: N/A; putative formula: C12H17N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:5130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335088 SCANS=13549 58.004398 93.0 59.010201 55.0 59.012402 605.0 60.015701 90.0 67.938202 75.0 71.012299 577.0 72.015602 162.0 72.991798 102.0 83.288597 66.0 84.625702 55.0 87.007896 82.0 89.022903 795.0 90.026199 213.0 92.110497 69.0 93.246399 67.0 96.959099 71.0 101.022903 582.0 101.672401 79.0 102.026199 226.0 113.022903 256.0 114.026199 229.0 119.033699 516.0 120.0373 209.0 138.936401 69.0 154.585007 70.0 228.746704 77.0 324.138306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335089 PEPMASS=281.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_1_HILICneg:scan:12328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335089 SCANS=13550 47.0392 72.0 48.125801 62.0 59.013901 734.0 68.4533 69.0 70.248299 63.0 71.014198 260.0 85.0298 154.0 89.024498 344.0 95.671501 69.0 101.0243 423.0 113.024803 190.0 118.969704 147.0 119.035599 121.0 125.900703 104.0 133.458603 70.0 139.248398 69.0 163.926193 69.0 190.991592 70.0 221.067307 999.0 240.9897 217.0 260.993713 144.0 270.940308 75.0 276.60199 75.0 280.980286 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335090 PEPMASS=288.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 119.0454 Da; putative annotation: N/A; putative formula: CH5N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335090 SCANS=13551 57.033199 15.0 65.001801 42.0 81.033203 72.0 83.012398 104.0 107.012497 69.0 109.028198 37.0 123.0439 314.0 125.023201 268.0 135.0439 410.0 136.047394 40.0 151.002594 388.0 152.005798 43.0 161.059601 11.0 167.033997 999.0 179.034607 13.0 245.081406 21.0 271.060791 48.0 287.056305 82.0 288.059692 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335091 PEPMASS=857.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Orcinol .beta.-D-glucoside (delta mass: 572.2258 Da; putative annotation: N/A; putative formula: C30H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8485:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335091 SCANS=13552 113.025398 28.0 123.045898 999.0 124.0485 37.0 143.035095 12.0 159.026794 28.0 161.045197 413.0 285.099304 229.0 286.102814 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335092 PEPMASS=518.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335092 SCANS=13553 54.299301 12.0 55.0182 17.0 57.033798 22.0 59.0131 727.0 61.254799 11.0 71.013199 542.0 73.028801 99.0 80.811699 12.0 83.013397 50.0 85.029099 149.0 87.0084 29.0 89.024002 635.0 91.916702 16.0 91.921501 13.0 95.013603 37.0 97.029198 13.0 99.008499 31.0 101.024101 722.0 113.024399 308.0 113.0317 23.0 119.034798 268.0 125.302696 15.0 131.035004 21.0 143.035004 42.0 159.029694 31.0 161.0457 99.0 179.055298 34.0 198.214203 15.0 198.886993 15.0 295.133606 78.0 313.144714 999.0 475.197388 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335093 PEPMASS=484.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 188.9043 Da; putative annotation: N/A; putative formula: H-1NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335093 SCANS=13554 50.3871 38.0 52.608601 48.0 58.972301 55.0 59.0131 150.0 68.026802 48.0 71.013199 91.0 72.732697 43.0 81.970596 52.0 83.049698 434.0 88.117897 52.0 88.7257 60.0 89.024101 112.0 91.914597 59.0 93.161003 53.0 95.013603 55.0 101.0243 50.0 107.013901 102.0 111.777702 52.0 123.008698 150.0 125.0243 403.0 139.374207 49.0 153.134598 50.0 157.014206 111.0 167.183304 53.0 169.014008 999.0 170.017502 67.0 179.542603 52.0 189.091995 918.0 190.095398 215.0 217.706497 54.0 249.0401 59.0 254.168396 62.0 268.683014 58.0 275.019806 229.0 295.133606 948.0 296.137299 489.0 297.140015 108.0 298.984589 64.0 299.990387 116.0 300.998688 889.0 302.002289 198.0 316.03299 318.0 391.031189 151.0 392.038208 167.0 433.9552 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335094 PEPMASS=150.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 42.0208 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC1-Top5_neg:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335094 SCANS=13555 51.500301 59.0 58.028599 68.0 65.013 418.0 65.997101 619.0 66.008202 256.0 67.000801 66.0 67.028603 422.0 69.007797 77.0 79.0289 74.0 81.044403 639.0 82.028503 191.0 82.039597 463.0 83.023697 344.0 83.851303 56.0 91.0289 284.0 92.024101 147.0 95.023697 73.0 97.039398 78.0 104.024399 91.0 106.039803 748.0 107.023697 269.0 107.035103 76.0 107.043198 72.0 108.018997 265.0 108.044197 120.0 108.055298 767.0 109.039497 625.0 109.050697 82.0 121.050697 343.0 122.034698 380.0 123.0187 361.0 123.055199 191.0 149.034897 152.0 149.044998 557.0 149.082108 214.0 150.0298 670.0 150.066299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335095 PEPMASS=684.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 343.8111 Da; putative annotation: N/A; putative formula: C4H8S9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335095 SCANS=13556 59.011002 12.0 59.012501 208.0 60.0158 14.0 61.987 29.0 71.012497 56.0 78.957703 25.0 89.023003 184.0 90.026497 16.0 97.7192 27.0 101.023102 56.0 113.022903 48.0 115.038803 73.0 118.968399 15.0 119.033699 117.0 120.037102 16.0 121.028198 111.0 141.015503 25.0 143.034195 46.0 149.0448 10.0 152.994507 43.0 161.044296 56.0 171.102005 28.0 179.054901 249.0 180.059097 83.0 221.1185 65.0 253.217606 38.0 255.232407 58.0 279.232605 26.0 281.248596 99.0 282.253113 14.0 283.265808 127.0 284.2677 57.0 303.232513 16.0 341.108887 999.0 341.126587 13.0 342.112091 843.0 343.113312 197.0 343.218903 12.0 405.223206 48.0 594.121277 53.0 595.124512 58.0 632.484192 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335096 PEPMASS=421.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 162.0552 Da; putative annotation: N/A; putative formula: H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:6114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335096 SCANS=13557 59.011002 31.0 62.962601 15.0 78.955704 683.0 96.967201 852.0 101.023399 23.0 119.032799 15.0 138.975494 77.0 150.977097 15.0 161.046295 15.0 168.989197 67.0 174.988205 23.0 191.024704 15.0 198.998093 74.0 222.999603 85.0 241.013901 52.0 259.019409 707.0 277.034485 15.0 301.036896 50.0 343.046387 302.0 361.052307 459.0 403.073792 46.0 419.77179 15.0 421.07431 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335097 PEPMASS=388.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 46.9278 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335097 SCANS=13558 64.969803 52.0 71.014297 220.0 74.9907 791.0 75.151901 47.0 79.957298 302.0 85.0299 68.0 88.974197 37.0 89.0243 959.0 89.166397 42.0 89.327103 44.0 90.027802 48.0 95.014999 34.0 95.951401 604.0 96.328903 31.0 96.533501 37.0 96.960297 899.0 97.088402 38.0 97.160301 44.0 98.963501 54.0 99.710999 33.0 101.024597 136.0 101.412498 34.0 113.025299 220.0 114.0728 36.0 118.9608 37.0 119.034897 460.0 120.037598 103.0 122.228996 47.0 124.008499 52.0 127.923798 50.0 129.529007 31.0 131.033997 36.0 131.5569 33.0 136.988495 43.0 161.047607 74.0 179.056198 105.0 181.061295 45.0 260.030396 35.0 274.98761 40.0 341.110687 999.0 341.171295 44.0 342.111694 48.0 343.114594 34.0 344.536591 46.0 345.426788 31.0 382.804993 69.0 388.037994 157.0 388.237793 35.0 388.338989 48.0 388.416199 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335098 PEPMASS=317.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RM_BESC-351-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run704:scan:3498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335098 SCANS=13559 59.013 68.0 65.680199 17.0 66.231796 20.0 66.995499 21.0 71.013298 80.0 87.781601 21.0 89.024101 269.0 95.189796 22.0 101.024399 74.0 101.707802 24.0 113.024498 70.0 119.0345 114.0 120.9963 68.0 125.537804 22.0 129.055603 22.0 137.104507 999.0 143.035004 36.0 161.045898 58.0 179.056198 165.0 208.660507 24.0 209.111603 21.0 211.922104 21.0 282.009186 27.0 305.546387 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335099 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 176.0896 Da; putative annotation: N/A; putative formula: C7H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060043:scan:4191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335099 SCANS=13560 111.072502 22.0 113.033897 541.0 124.031403 24.0 129.079407 17.0 131.076202 34.0 137.060303 13.0 139.065994 36.0 155.183701 44.0 157.077698 115.0 167.151901 82.0 174.987503 447.0 177.918198 14.0 185.069107 999.0 186.181702 18.0 192.9767 191.0 239.145401 15.0 241.159393 12.0 260.290405 14.0 269.067902 19.0 273.142487 24.0 276.10321 67.0 280.194305 56.0 281.200195 36.0 299.120605 20.0 300.404785 12.0 313.116302 45.0 315.244507 11.0 316.093903 32.0 317.050415 29.0 342.31189 37.0 343.115387 270.0 344.099792 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335100 PEPMASS=409.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 230.1682 Da; putative annotation: N/A; putative formula: C9H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D9_498:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335100 SCANS=13561 58.448101 301.0 59.013 646.0 69.567497 310.0 71.013298 558.0 81.634102 326.0 89.023903 556.0 100.311096 332.0 101.024399 366.0 113.0242 552.0 117.406998 369.0 119.035103 399.0 137.495102 364.0 154.636993 398.0 161.045898 904.0 183.268707 373.0 215.753098 375.0 227.165207 581.0 299.231903 373.0 308.150391 380.0 389.217987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335101 PEPMASS=321.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 183.972 Da; putative annotation: N/A; putative formula: N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T2:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335101 SCANS=13562 65.039803 56.0 67.018898 30.0 79.019402 21.0 79.957802 131.0 80.965797 19.0 81.948799 18.0 81.953697 331.0 81.961998 46.0 82.961502 50.0 91.056198 106.0 91.9748 33.0 92.059601 10.0 93.0355 478.0 93.041603 19.0 94.038902 53.0 95.041496 10.0 119.051598 924.0 119.058998 14.0 120.054901 110.0 121.030899 999.0 121.038002 18.0 121.056396 56.0 122.034203 138.0 123.035698 83.0 133.030197 11.0 135.046494 242.0 136.049606 30.0 137.052597 16.0 147.046402 35.0 241.087708 121.0 243.0923 44.0 266.926788 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335102 PEPMASS=300.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGALACTOSAMINE (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:4233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335102 SCANS=13563 71.013298 39.0 71.013603 53.0 71.013901 43.0 78.958603 46.0 78.959 63.0 78.959297 52.0 78.959602 31.0 79.956398 54.0 79.956703 122.0 79.9571 196.0 79.957397 214.0 79.957703 145.0 79.958099 75.0 80.964302 90.0 80.9646 187.0 80.964897 291.0 80.965302 295.0 80.965599 191.0 80.966003 92.0 96.958199 31.0 96.958603 96.0 96.959099 330.0 96.959503 659.0 96.959999 999.0 96.960403 959.0 96.960899 608.0 96.961304 281.0 96.9618 79.0 100.039398 72.0 100.039902 135.0 100.040398 196.0 100.040802 176.0 100.041298 108.0 100.041801 46.0 101.024002 42.0 101.024498 54.0 101.025002 41.0 130.050995 30.0 138.968307 100.0 138.969101 340.0 138.969894 613.0 138.970703 840.0 138.971405 696.0 138.972198 419.0 138.973007 164.0 138.973801 53.0 180.979904 47.0 180.981094 65.0 180.982193 55.0 180.983398 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335103 PEPMASS=274.887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 125.8414 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D7:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335103 SCANS=13564 58.005798 16.0 59.013599 527.0 71.013802 376.0 72.992996 16.0 73.029503 16.0 78.959 547.0 83.013901 15.0 85.029404 34.0 87.008797 15.0 89.024399 485.0 94.925003 494.0 96.921997 336.0 96.960701 50.0 96.969498 999.0 101.024399 260.0 113.0243 75.0 119.034897 87.0 131.035004 84.0 136.917694 307.0 149.045502 374.0 154.928299 906.0 179.056 19.0 198.918396 40.0 236.866302 46.0 238.863205 27.0 239.076797 84.0 256.876312 105.0 275.053986 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335104 PEPMASS=997.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 136.3481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE2-1-4:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335104 SCANS=13565 152.996094 32.0 170.287796 18.0 181.339203 14.0 183.403397 13.0 185.028 36.0 208.690796 12.0 212.095505 13.0 223.015198 12.0 231.158401 14.0 231.562698 13.0 237.973602 16.0 238.025803 29.0 241.0121 81.0 241.555603 17.0 248.200897 14.0 255.233704 24.0 255.827896 14.0 265.147491 28.0 281.072205 13.0 281.249298 241.0 282.252106 29.0 284.509399 15.0 303.449005 26.0 417.242188 94.0 579.294189 127.0 679.740784 15.0 695.984497 21.0 726.548706 16.0 728.302185 17.0 742.539795 19.0 743.539978 21.0 745.557617 19.0 803.518005 17.0 811.536926 19.0 861.551697 999.0 863.563171 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335105 PEPMASS=389.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 300.0845 Da; putative annotation: N/A; putative formula: C13H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:4767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335105 SCANS=13566 55.0182 49.0 57.033901 37.0 58.005299 161.0 59.013199 777.0 71.013397 999.0 72.992699 217.0 80.373001 21.0 83.013397 47.0 85.029198 202.0 87.008499 66.0 89.0242 729.0 95.013702 79.0 99.008301 34.0 101.024399 545.0 113.024597 270.0 119.035004 380.0 121.029503 151.0 123.045197 64.0 137.024399 28.0 149.777802 22.0 168.043198 54.0 245.203094 24.0 389.109009 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335106 PEPMASS=502.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 309.1734 Da; putative annotation: N/A; putative formula: C13H23N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_54NEG:scan:4160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335106 SCANS=13567 51.549999 39.0 61.275398 30.0 62.035702 35.0 71.013802 73.0 72.992996 130.0 74.265198 34.0 81.584503 34.0 82.117798 33.0 85.029503 144.0 89.0243 46.0 95.917099 35.0 101.024498 67.0 103.003899 83.0 107.550903 36.0 113.024696 270.0 131.035202 76.0 133.014404 60.0 143.050293 69.0 152.531097 44.0 155.454407 32.0 175.024796 42.0 193.036499 219.0 215.061493 37.0 287.923004 33.0 288.193298 40.0 308.166901 82.0 331.5271 33.0 502.210785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335107 PEPMASS=625.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 432.0511 Da; putative annotation: N/A; putative formula: C12H20N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335107 SCANS=13568 56.949699 127.0 59.013599 533.0 70.349197 110.0 70.530899 109.0 71.013802 547.0 72.993103 623.0 73.029503 166.0 78.959099 265.0 81.592903 125.0 85.029701 268.0 89.024696 183.0 94.855103 123.0 96.970497 153.0 97.214699 117.0 103.004402 166.0 106.5047 116.0 113.025703 298.0 141.798904 148.0 165.845596 122.0 193.035599 236.0 198.381699 118.0 223.964798 128.0 241.192093 177.0 354.474609 130.0 409.058685 999.0 566.366882 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335108 PEPMASS=1645.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(18:0_20:3) - [2-[icosa-5.8.11-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 757.5641 Da; putative annotation: N/A; putative formula: C41H79N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335108 SCANS=13569 152.996002 37.0 223.001602 19.0 241.0121 71.0 283.264404 147.0 284.2677 16.0 305.248901 84.0 836.543823 21.0 837.549622 13.0 887.566589 999.0 888.569519 299.0 889.570984 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335109 PEPMASS=511.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 170.013 Da; putative annotation: N/A; putative formula: C7H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335109 SCANS=13570 59.013302 121.0 69.315498 76.0 71.013397 368.0 73.028999 108.0 86.308998 90.0 87.008499 86.0 89.0242 339.0 91.019402 111.0 93.034203 134.0 98.471802 86.0 101.024399 201.0 113.024696 148.0 115.5159 88.0 119.035301 225.0 121.029602 110.0 122.566299 84.0 125.024101 147.0 131.051697 83.0 137.024002 201.0 143.035095 124.0 151.039902 747.0 179.055603 207.0 203.035706 140.0 220.8349 100.0 221.065704 189.0 239.917297 98.0 287.019592 248.0 305.848511 108.0 323.098389 624.0 349.203186 122.0 359.073395 214.0 440.602295 94.0 475.145905 97.0 511.122009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335110 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 846.2857 Da; putative annotation: N/A; putative formula: C44H50N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:47:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335110 SCANS=13571 71.014 389.0 73.029701 172.0 81.034897 19.0 83.014297 97.0 85.030197 38.0 87.0093 44.0 89.025002 249.0 95.014503 40.0 97.030296 175.0 101.025398 640.0 113.025703 161.0 115.041 50.0 119.035698 100.0 125.025002 46.0 131.035202 29.0 143.034607 136.0 161.044495 999.0 179.054092 356.0 179.069901 11.0 221.065994 310.0 263.077393 95.0 281.086914 53.0 341.109406 76.0 383.119385 142.0 425.130493 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335111 PEPMASS=409.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 217.9799 Da; putative annotation: N/A; putative formula: C7H7O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335111 SCANS=13572 55.870098 62.0 77.267799 69.0 85.028 791.0 87.007301 485.0 89.930397 71.0 111.007202 999.0 127.722801 84.0 129.018097 268.0 150.676498 76.0 151.000107 468.0 191.018707 300.0 228.420593 96.0 228.442596 67.0 235.007507 233.0 249.023895 100.0 260.987488 128.0 275.003601 132.0 307.908508 70.0 314.725891 82.0 365.008911 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335112 PEPMASS=415.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 222.161 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335112 SCANS=13573 51.237701 151.0 52.5807 122.0 53.953602 146.0 54.151299 114.0 55.5485 120.0 58.045799 117.0 59.012501 717.0 71.012299 698.0 72.9916 648.0 73.027702 162.0 75.007202 567.0 77.115303 136.0 85.028 999.0 87.007401 441.0 89.023102 289.0 91.793404 185.0 99.006798 168.0 101.023903 183.0 103.002403 169.0 104.355202 149.0 113.023201 554.0 155.363403 141.0 219.899704 149.0 239.164505 315.0 247.541794 147.0 331.489807 223.0 413.498505 164.0 415.193298 912.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335113 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 250.121 Da; putative annotation: N/A; putative formula: C7H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335113 SCANS=13574 55.017502 25.0 57.0331 37.0 57.700901 20.0 59.012402 233.0 71.012398 175.0 71.907501 18.0 72.9916 127.0 73.027901 28.0 75.007301 75.0 81.180099 19.0 81.541702 24.0 85.028 410.0 85.198097 19.0 87.007401 39.0 89.022903 60.0 91.794701 25.0 95.012398 82.0 99.007004 98.0 101.022903 55.0 103.002197 77.0 110.962402 20.0 113.023003 380.0 115.002502 46.0 117.018501 23.0 131.033203 23.0 143.944199 19.0 148.854294 20.0 163.112 23.0 163.880707 20.0 175.023895 34.0 179.130798 13.0 179.143204 650.0 193.034302 68.0 223.133408 999.0 267.124207 338.0 293.491089 22.0 443.155396 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335114 PEPMASS=383.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 190.0475 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335114 SCANS=13575 53.812801 186.0 59.012402 602.0 60.871799 175.0 68.808197 187.0 69.033203 236.0 70.849503 470.0 71.012497 826.0 72.991699 926.0 73.028 470.0 75.007599 224.0 76.531502 217.0 76.751701 195.0 78.957603 225.0 80.963898 294.0 85.028099 841.0 87.007301 570.0 101.022903 269.0 113.023102 999.0 129.018005 372.0 131.033401 587.0 175.023697 337.0 200.234894 201.0 237.6185 245.0 290.1987 219.0 383.122803 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335115 PEPMASS=419.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 240.0638 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335115 SCANS=13576 53.272202 192.0 54.5023 198.0 56.200298 170.0 59.012699 999.0 59.014999 201.0 60.350899 227.0 61.209702 190.0 68.997002 394.0 71.012703 493.0 73.028198 198.0 89.023102 545.0 99.007896 224.0 101.023003 490.0 121.027397 256.0 135.128098 208.0 137.059799 476.0 153.054398 212.0 181.048294 312.0 194.104599 201.0 195.065598 614.0 206.136505 211.0 216.0159 209.0 239.055496 270.0 257.066101 349.0 285.3815 228.0 293.547699 194.0 315.993103 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335116 PEPMASS=836.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 528.4399 Da; putative annotation: N/A; putative formula: C32H64OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-GM_n:scan:3965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335116 SCANS=13577 83.013 125.0 87.007896 991.0 89.0233 157.0 99.240303 105.0 100.038902 96.0 100.932602 258.0 101.0233 275.0 113.023201 117.0 115.9198 285.0 119.009102 116.0 119.033897 207.0 139.665604 98.0 142.050293 164.0 158.973999 192.0 170.0457 262.0 188.758606 104.0 241.2173 749.0 262.092987 175.0 270.950806 106.0 283.240814 238.0 290.087799 999.0 305.022186 247.0 327.232086 431.0 329.247406 188.0 708.785278 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335117 PEPMASS=283.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335117 SCANS=13578 81.034798 35.0 81.161003 20.0 82.030296 332.0 92.051102 27.0 94.0308 133.0 101.981903 999.0 108.0467 526.0 110.025902 20.0 112.041702 120.0 114.057098 143.0 124.041199 74.0 125.9814 224.0 127.997498 39.0 136.040497 688.0 168.065308 116.0 174.672897 20.0 177.955505 25.0 198.039795 36.0 240.041702 28.0 268.037598 180.0 283.017792 95.0 283.062988 36.0 283.156708 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335118 PEPMASS=955.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 762.3811 Da; putative annotation: N/A; putative formula: C38H70N2OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335118 SCANS=13579 71.012398 264.0 72.985497 19.0 72.991699 999.0 73.027901 90.0 73.994904 17.0 75.007301 200.0 83.012299 18.0 84.020203 18.0 85.022903 23.0 85.028099 405.0 87.007103 57.0 89.023003 238.0 91.800797 24.0 95.012398 83.0 99.007202 53.0 101.023003 182.0 103.002296 426.0 113.0149 25.0 113.023003 955.0 113.031303 21.0 115.0019 16.0 129.017899 56.0 130.997299 216.0 131.033493 117.0 133.013199 81.0 133.027893 30.0 135.0439 187.0 151.039001 26.0 157.012405 64.0 161.0233 151.0 162.026505 17.0 163.023407 40.0 175.023499 105.0 179.034195 113.0 180.039597 18.0 193.016693 21.0 193.034302 446.0 193.050797 29.0 197.044907 45.0 269.045105 49.0 285.039703 24.0 311.055206 20.0 408.704498 16.0 485.327698 45.0 647.378296 43.0 648.373108 17.0 670.080383 26.0 736.935425 21.0 823.416016 66.0 919.619812 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335119 PEPMASS=597.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 404.1189 Da; putative annotation: N/A; putative formula: C15H24N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335119 SCANS=13580 88.986504 13.0 133.028198 55.0 134.036499 32.0 135.0439 205.0 137.023193 36.0 139.038696 11.0 161.0233 106.0 177.018295 13.0 178.026703 21.0 179.033997 329.0 193.049698 999.0 194.052902 27.0 325.180695 21.0 326.184906 32.0 339.050903 14.0 373.094086 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335120 PEPMASS=405.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU077154 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_502:scan:8471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335120 SCANS=13581 55.512199 72.0 57.085899 80.0 66.247299 77.0 67.0373 77.0 70.693497 68.0 86.018204 80.0 91.909401 119.0 96.912598 76.0 96.960403 86.0 124.792 88.0 140.389999 78.0 153.070404 96.0 181.066498 227.0 182.037598 175.0 185.060394 121.0 192.826401 87.0 197.060593 244.0 210.033096 97.0 224.047699 219.0 225.055695 999.0 227.034805 115.0 240.041 106.0 241.050903 405.0 258.039001 75.0 269.045288 296.0 370.885193 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335121 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335121 SCANS=13582 57.033901 59.0 59.013199 27.0 65.0028 14.0 81.034302 201.0 83.013603 232.0 95.050003 17.0 99.045097 10.0 99.925499 11.0 107.014198 14.0 109.029503 73.0 123.045303 610.0 125.024498 361.0 135.045395 91.0 151.003494 41.0 161.060699 22.0 167.035095 999.0 187.0401 12.0 203.071503 14.0 245.082794 40.0 271.061615 70.0 289.071899 321.0 289.125885 14.0 289.164398 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335122 PEPMASS=353.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.9178 Da; putative annotation: N/A; putative formula: CH-1N5OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2039_neg:scan:5179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335122 SCANS=13583 55.018299 13.0 57.034 12.0 59.013302 236.0 60.016701 52.0 71.013496 678.0 72.016899 340.0 72.992798 17.0 73.029198 238.0 74.032501 100.0 83.013702 34.0 84.016998 21.0 85.029297 157.0 86.0327 123.0 87.008698 43.0 88.011902 12.0 89.0243 76.0 90.027702 31.0 95.013702 19.0 96.016998 23.0 97.029404 17.0 98.032799 23.0 99.008698 93.0 100.012199 65.0 101.0243 518.0 102.027702 415.0 113.024399 331.0 114.027702 375.0 116.906998 508.0 117.910301 49.0 125.0242 15.0 126.027702 32.0 143.035004 41.0 144.038193 82.0 159.029907 78.0 160.033203 157.0 161.045502 473.0 162.048798 999.0 189.0401 58.0 190.043793 205.0 208.730103 12.0 226.020599 15.0 301.545013 13.0 306.954895 33.0 307.958191 265.0 310.138214 22.0 310.174194 18.0 336.154999 13.0 354.128296 55.0 354.164093 65.0 354.201202 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335123 PEPMASS=499.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 158.0576 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335123 SCANS=13584 71.012299 258.0 72.9916 11.0 83.012199 11.0 85.028 35.0 85.064301 25.0 87.007202 195.0 89.022903 516.0 95.012299 16.0 101.022903 290.0 113.023003 184.0 113.059303 204.0 119.033501 210.0 125.023003 12.0 131.033493 30.0 139.038498 28.0 143.0336 58.0 149.0439 14.0 157.049301 15.0 161.044601 51.0 179.054993 187.0 341.108704 999.0 429.125397 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335124 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 402.1675 Da; putative annotation: 6,7-Bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol; putative formula: C22H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G9:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335124 SCANS=13585 56.329601 76.0 56.3965 65.0 58.705898 72.0 59.013199 555.0 60.329601 74.0 71.013496 429.0 71.746597 68.0 72.0793 67.0 77.3321 67.0 82.7742 70.0 85.029099 125.0 89.0242 437.0 101.0243 345.0 115.039803 82.0 118.019501 72.0 119.034897 98.0 138.032593 157.0 153.056198 316.0 202.064301 94.0 295.566315 90.0 345.133392 100.0 346.140106 215.0 358.137512 113.0 359.112213 111.0 373.129913 275.0 389.124786 163.0 404.14621 372.0 419.171387 999.0 581.224121 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335125 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 356.126 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335125 SCANS=13586 58.005402 22.0 59.010601 13.0 59.013199 165.0 71.013397 181.0 72.9925 29.0 85.028999 26.0 87.008499 36.0 89.0242 370.0 101.024498 152.0 108.0215 16.0 113.024498 122.0 117.343201 12.0 119.035004 180.0 121.029198 13.0 123.044998 30.0 131.034897 17.0 133.029495 12.0 136.016602 21.0 143.035004 38.0 147.044601 13.0 151.040207 53.0 161.045593 43.0 161.058594 11.0 177.019699 23.0 177.055405 49.0 178.026505 14.0 179.056198 227.0 179.070801 13.0 179.668701 12.0 193.051102 28.0 203.070801 20.0 264.080505 35.0 265.050812 16.0 267.064087 13.0 280.073608 47.0 283.3367 12.0 295.098206 44.0 307.098297 13.0 309.076904 21.0 310.082794 12.0 325.107788 36.0 340.09549 71.0 342.642395 12.0 343.11969 11.0 355.118713 999.0 373.131805 50.0 475.255707 14.0 525.804871 14.0 535.181885 583.0 535.317383 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335126 PEPMASS=326.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 147.0693 Da; putative annotation: 2-Anilinopropanoic acid; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person03_RBC_youth_NEG:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335126 SCANS=13587 101.0252 43.0 109.912201 53.0 109.913002 95.0 109.913902 112.0 109.914803 91.0 109.915703 47.0 144.081207 43.0 144.082504 45.0 164.067398 223.0 164.069 568.0 164.070496 905.0 164.072098 999.0 164.0737 776.0 164.075302 401.0 164.076904 109.0 186.091904 45.0 197.330704 50.0 197.332794 92.0 197.3349 110.0 197.337006 91.0 197.339096 50.0 206.074402 62.0 206.076599 259.0 206.078903 545.0 206.0811 751.0 206.083298 724.0 206.085602 479.0 206.087799 191.0 236.084503 189.0 236.087296 482.0 236.089996 769.0 236.092804 849.0 236.095505 658.0 236.098206 337.0 236.100998 87.0 260.090912 54.0 260.093994 57.0 266.100189 46.0 266.103485 48.0 278.093811 192.0 278.09729 405.0 278.1008 556.0 278.104309 534.0 278.107788 353.0 278.111389 143.0 282.126587 84.0 282.130188 133.0 282.133789 147.0 282.137299 109.0 282.1409 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335127 PEPMASS=292.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335127 SCANS=13588 57.103298 101.0 60.755699 111.0 65.933197 106.0 72.008797 128.0 72.911697 116.0 79.5811 107.0 83.392097 132.0 134.037003 169.0 135.044403 120.0 149.730499 125.0 152.362106 106.0 173.4561 258.0 178.151199 123.0 193.049698 185.0 196.099396 137.0 210.077103 999.0 217.034607 148.0 232.058304 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335128 PEPMASS=759.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 598.3357 Da; putative annotation: N/A; putative formula: C34H51N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335128 SCANS=13589 59.012501 282.0 67.657997 43.0 67.661903 93.0 67.773697 19.0 71.012497 347.0 73.028099 138.0 82.814796 23.0 83.012398 30.0 85.028099 134.0 89.023201 101.0 97.027901 27.0 99.0075 57.0 101.023102 386.0 103.038902 45.0 113.023201 192.0 119.033401 25.0 121.165497 21.0 143.033493 46.0 159.028702 78.0 161.044693 444.0 163.060898 49.0 445.704315 27.0 449.416992 23.0 507.295105 295.0 653.354675 999.0 713.373779 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335129 PEPMASS=713.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 550.2072 Da; putative annotation: N/A; putative formula: C29H34N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335129 SCANS=13590 59.0126 454.0 62.839001 56.0 71.012497 178.0 73.028198 143.0 89.023102 254.0 101.0233 606.0 103.039299 287.0 112.662804 57.0 113.570801 72.0 119.0336 156.0 134.160599 54.0 141.3815 68.0 143.034103 229.0 145.049896 120.0 156.846802 56.0 163.060501 522.0 177.474503 57.0 205.070801 504.0 277.259705 62.0 341.139801 191.0 355.295288 62.0 490.053314 65.0 667.261719 999.0 676.263611 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335130 PEPMASS=379.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 230.0793 Da; putative annotation: N/A; putative formula: C10H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335130 SCANS=13591 54.530701 58.0 59.013 202.0 59.496899 63.0 71.012901 144.0 72.204399 67.0 89.023399 999.0 94.0289 63.0 96.968597 379.0 113.023903 225.0 128.034805 175.0 131.034103 836.0 143.034698 171.0 161.0448 126.0 174.076202 57.0 198.077499 91.0 217.119095 149.0 247.082306 555.0 306.205688 83.0 339.153687 65.0 379.126587 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335131 PEPMASS=778.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 629.195 Da; putative annotation: N/A; putative formula: C40H27N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335131 SCANS=13592 59.012699 753.0 66.4235 385.0 71.012703 851.0 85.028198 442.0 89.023697 878.0 98.447098 408.0 101.0233 690.0 113.023102 959.0 117.018097 999.0 131.034393 538.0 157.177597 446.0 221.187607 814.0 221.210495 636.0 382.113007 781.0 448.131805 579.0 479.377899 423.0 629.07312 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335132 PEPMASS=235.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335132 SCANS=13593 55.017899 175.0 57.034801 119.0 59.014599 999.0 68.993401 65.0 71.014099 299.0 73.029404 370.0 73.033096 67.0 83.015999 144.0 85.0299 254.0 87.047997 368.0 95.010201 77.0 101.0243 396.0 115.040497 338.0 191.0914 545.0 235.166794 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335133 PEPMASS=447.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 267.9643 Da; putative annotation: N/A; putative formula: C13O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:7477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335133 SCANS=13594 59.013 637.0 67.841301 54.0 71.0131 680.0 72.771599 56.0 73.028801 188.0 80.844101 54.0 85.028999 262.0 87.008301 77.0 89.024002 960.0 91.913498 81.0 99.365501 55.0 101.024101 630.0 103.675201 56.0 104.145599 79.0 107.013603 64.0 113.0242 341.0 119.034798 157.0 123.008797 193.0 125.0243 712.0 131.035004 149.0 143.035004 65.0 149.0457 80.0 151.003403 85.0 159.030502 61.0 159.930099 60.0 161.045395 346.0 169.014008 999.0 171.393097 62.0 175.040298 112.0 179.055801 129.0 179.107101 103.0 191.034698 133.0 200.898193 60.0 201.019608 62.0 204.900894 58.0 221.118301 164.0 231.029907 85.0 247.024094 77.0 269.102814 258.0 273.00351 119.0 274.011108 106.0 275.020111 130.0 290.289795 66.0 300.399414 63.0 300.999298 341.0 303.348999 64.0 328.993896 216.0 352.75119 67.0 356.989105 330.0 447.019897 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335134 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 232.0585 Da; putative annotation: N/A; putative formula: C9H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335134 SCANS=13595 59.012798 526.0 71.012802 363.0 87.007896 315.0 89.0233 999.0 89.045898 188.0 96.968597 375.0 101.023598 184.0 105.260399 198.0 108.1166 183.0 112.114197 159.0 113.023499 303.0 115.978897 180.0 118.430603 173.0 128.034607 639.0 129.018707 259.0 129.037903 287.0 131.033798 227.0 134.470795 168.0 149.9785 167.0 154.061096 212.0 154.578293 159.0 161.044098 186.0 171.014099 288.0 173.879898 188.0 235.156998 144.0 305.030701 217.0 306.199005 362.0 381.099609 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335135 PEPMASS=1117.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 924.4916 Da; putative annotation: N/A; putative formula: C41H68N10O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335135 SCANS=13596 72.993896 47.0 83.013802 19.0 85.031403 15.0 89.0261 59.0 94.876999 11.0 95.0131 25.0 98.111099 10.0 101.025703 108.0 103.003403 122.0 113.0243 337.0 117.0411 10.0 129.021103 12.0 131.034698 133.0 133.014496 144.0 156.996506 16.0 157.016403 66.0 158.0224 12.0 163.023605 68.0 169.017197 14.0 175.023804 57.0 193.034897 999.0 194.039795 29.0 235.006195 13.0 249.941193 15.0 414.628113 13.0 439.323792 15.0 469.295593 12.0 583.296875 13.0 618.928101 11.0 807.383118 22.0 941.478516 22.0 1115.449341 20.0 1117.502197 907.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335136 PEPMASS=1339.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1aS,1bS,2S,5aR,6S,6aS)-6-((6-Deoxy-2-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-.alpha.-L-mannopyranosyl)oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl .beta.-D-glucopyranoside (delta mass: 670.2217 Da; putative annotation: N/A; putative formula: C27H34N12O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8234:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335136 SCANS=13597 133.028198 23.0 135.044006 118.0 137.024994 19.0 151.036697 16.0 161.023605 410.0 162.023193 18.0 163.038605 94.0 179.034393 208.0 180.037399 19.0 265.071411 21.0 307.083099 17.0 325.090302 33.0 393.116913 31.0 669.203918 999.0 670.206726 231.0 671.209473 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335137 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 192.1513 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E4:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335137 SCANS=13598 57.033901 133.0 57.862801 70.0 59.010601 110.0 59.013199 999.0 65.3517 64.0 71.013298 853.0 71.0494 87.0 73.028801 273.0 75.008202 148.0 82.2118 73.0 83.013298 152.0 83.049896 142.0 85.029198 436.0 87.0084 105.0 87.045097 93.0 89.0242 266.0 97.029297 143.0 97.065102 92.0 99.0084 112.0 99.044998 166.0 101.0243 769.0 109.132103 94.0 111.081703 95.0 113.024399 467.0 113.061401 90.0 115.0401 156.0 115.076103 127.0 119.035004 124.0 125.060898 96.0 125.097397 115.0 141.092804 222.0 145.051102 97.0 155.1082 166.0 161.045807 331.0 165.127701 96.0 171.102402 183.0 185.082794 100.0 187.098297 275.0 200.970398 99.0 201.1129 154.0 306.406891 84.0 309.174713 88.0 309.208405 141.0 309.859985 93.0 327.217102 89.0 329.198212 145.0 353.197815 100.0 371.167389 126.0 371.207001 781.0 371.246185 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335138 PEPMASS=692.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-03:scan:3854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335138 SCANS=13599 53.289001 12.0 59.014099 15.0 71.845703 29.0 183.855103 11.0 192.460007 11.0 237.2229 75.0 245.631699 11.0 263.237488 38.0 266.247711 14.0 268.266113 14.0 300.947815 22.0 300.987091 15.0 347.332397 69.0 364.360809 54.0 365.344299 39.0 388.358093 46.0 390.375885 306.0 391.377899 27.0 406.369507 39.0 435.590912 11.0 598.592712 34.0 614.585571 38.0 616.602722 25.0 646.614929 999.0 647.618225 174.0 691.690125 22.0 692.617188 51.0 692.694824 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335139 PEPMASS=246.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_58NEG:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335139 SCANS=13600 79.957497 59.0 93.034798 71.0 96.960403 25.0 106.042702 61.0 127.870598 23.0 133.053802 69.0 146.061707 12.0 148.077301 999.0 166.087997 183.0 172.992096 51.0 246.045303 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335140 PEPMASS=266.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 104.0113 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335140 SCANS=13601 58.016102 41.0 65.916397 40.0 71.815002 46.0 73.029602 281.0 79.957603 94.0 80.965401 120.0 86.702797 40.0 96.960503 62.0 99.398102 51.0 100.788498 43.0 108.0457 123.0 110.5522 39.0 112.876701 43.0 116.427803 42.0 120.0457 531.0 131.5457 42.0 134.061295 68.0 136.040894 54.0 137.976395 42.0 139.580597 43.0 147.033096 289.0 156.031006 47.0 161.048599 52.0 162.056595 999.0 179.059692 46.0 190.051605 89.0 194.082993 49.0 221.002106 68.0 266.140289 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335141 PEPMASS=537.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 358.2717 Da; putative annotation: N/A; putative formula: C20H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:2105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335141 SCANS=13602 59.013 871.0 59.3148 120.0 62.674 121.0 64.301003 124.0 71.013199 513.0 73.676399 120.0 83.013397 151.0 85.028999 307.0 89.024101 491.0 93.295303 147.0 101.0243 999.0 112.423798 126.0 113.0243 256.0 119.034698 227.0 153.820007 154.0 161.046005 208.0 179.055405 185.0 196.231003 161.0 205.595001 132.0 250.485397 136.0 375.274902 335.0 467.761505 150.0 528.023621 152.0 537.326721 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335142 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 268.1307 Da; putative annotation: N/A; putative formula: C14H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B5:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335142 SCANS=13603 50.487801 71.0 51.101799 65.0 59.013199 400.0 63.1404 58.0 71.013298 211.0 72.9925 69.0 73.029099 88.0 76.416603 73.0 85.0075 183.0 85.029198 121.0 89.0242 458.0 99.044899 201.0 100.867401 74.0 101.0242 168.0 111.008301 86.0 113.024498 209.0 123.043999 72.0 124.491203 99.0 125.096901 101.0 136.227798 78.0 139.634598 79.0 161.097107 534.0 173.081604 118.0 179.108093 172.0 187.098999 83.0 205.086502 144.0 223.0979 207.0 261.134186 105.0 267.123596 999.0 272.029907 85.0 291.141296 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335143 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 27.9943 Da; putative annotation: N/A; putative formula: CO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335143 SCANS=13604 55.0173 30.0 57.0331 248.0 59.012402 63.0 60.991501 37.0 67.017303 23.0 68.996696 30.0 70.839203 58.0 71.012398 207.0 72.9916 228.0 73.028 111.0 73.999397 22.0 75.007301 489.0 83.012398 231.0 85.028 312.0 87.007301 70.0 89.022903 224.0 99.007301 688.0 100.986603 121.0 101.023003 114.0 111.007401 503.0 112.986702 314.0 113.023102 29.0 114.994598 16.0 115.002403 262.0 117.017799 35.0 120.926697 18.0 127.002403 22.0 129.018097 999.0 133.013 222.0 137.023193 357.0 138.026596 15.0 142.997406 162.0 143.033798 62.0 145.013 174.0 157.013397 55.0 161.059906 24.0 162.024796 68.0 163.031998 28.0 164.071304 15.0 173.008194 150.0 175.023499 18.0 177.048294 498.0 190.026993 15.0 204.941803 20.0 204.972595 442.0 205.014099 45.0 205.0439 303.0 205.0849 27.0 205.107605 27.0 205.126801 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335144 PEPMASS=548.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 369.2523 Da; putative annotation: N/A; putative formula: C21H39NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335144 SCANS=13605 53.414902 105.0 59.012299 609.0 62.2449 120.0 71.012398 727.0 73.027901 205.0 85.027802 164.0 89.023003 479.0 89.620003 133.0 101.023003 722.0 105.309502 127.0 113.023102 302.0 119.0336 220.0 159.029099 265.0 161.044403 999.0 210.741196 161.0 234.098602 220.0 235.905396 151.0 264.23349 135.0 294.274414 145.0 458.315796 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335145 PEPMASS=187.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 54.0097 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335145 SCANS=13606 71.012299 103.0 72.9916 403.0 79.028801 120.0 81.043999 72.0 84.007401 127.0 86.0233 142.0 88.002602 96.0 89.013 96.0 91.028603 231.0 98.0233 668.0 98.045502 77.0 102.018303 226.0 113.033897 97.0 114.0186 86.0 115.038696 583.0 116.024101 122.0 116.033897 283.0 118.039803 256.0 119.023499 219.0 120.055603 105.0 125.034302 150.0 125.0588 95.0 125.096703 90.0 130.039795 273.0 132.055099 160.0 133.039795 730.0 133.049805 169.0 141.029694 115.0 142.0401 153.0 145.050293 123.0 146.035095 173.0 147.042404 237.0 157.050507 139.0 160.0504 999.0 169.0504 137.0 187.005203 133.0 187.036102 95.0 187.0616 413.0 187.096695 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335146 PEPMASS=375.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 196.013 Da; putative annotation: N/A; putative formula: C8H8N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335146 SCANS=13607 59.012299 278.0 66.347099 14.0 67.122101 21.0 67.1259 165.0 71.012398 340.0 72.9916 26.0 75.007301 16.0 85.028397 15.0 87.007401 435.0 89.023003 606.0 93.5979 16.0 95.0121 24.0 99.007202 56.0 101.023003 199.0 106.9888 18.0 111.007301 87.0 113.023003 331.0 116.927101 132.0 118.925697 16.0 119.0336 181.0 125.022697 18.0 129.018097 365.0 131.0336 70.0 141.018005 72.0 142.320297 14.0 143.0336 145.0 155.011002 27.0 159.029099 123.0 161.044403 271.0 177.0392 92.0 177.499496 16.0 179.055099 661.0 190.5634 15.0 197.021698 186.0 213.0168 81.0 219.0504 194.0 232.923599 24.0 236.104904 14.0 249.060699 70.0 274.880615 821.0 275.881897 15.0 291.070892 34.0 292.891205 565.0 314.771088 15.0 314.836212 32.0 314.873108 999.0 332.883789 141.0 356.854706 34.0 374.863098 292.0 375.068695 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335147 PEPMASS=425.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 246.1467 Da; putative annotation: N/A; putative formula: C12H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335147 SCANS=13608 51.437599 118.0 59.013 999.0 61.604401 138.0 71.0131 649.0 85.028999 350.0 89.024101 594.0 101.0242 761.0 113.024399 300.0 119.0345 300.0 163.906799 165.0 263.149414 338.0 329.010895 152.0 392.538605 165.0 425.201904 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335148 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 152.0315 Da; putative annotation: N/A; putative formula: C4H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335148 SCANS=13609 80.963303 40.0 119.041 24.0 119.051201 48.0 123.047401 61.0 147.047897 67.0 161.0504 56.0 163.075897 99.0 166.021194 43.0 175.039093 176.0 188.044403 76.0 189.058105 145.0 205.049103 48.0 219.083893 82.0 223.136398 33.0 251.083893 53.0 252.070908 70.0 253.087708 35.0 261.090515 89.0 265.087891 36.0 267.106293 253.0 277.099701 74.0 279.099487 185.0 281.243103 56.0 295.096802 999.0 307.099213 311.0 325.105408 320.0 339.088104 845.0 369.104004 575.0 377.192688 65.0 379.077209 65.0 379.133789 65.0 405.253693 45.0 405.266205 167.0 415.32251 158.0 421.252289 23.0 423.167389 68.0 423.217102 91.0 423.273499 513.0 459.061188 47.0 459.127899 451.0 459.171814 71.0 459.246094 142.0 459.27951 142.0 459.313293 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335149 PEPMASS=385.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 224.0342 Da; putative annotation: N/A; putative formula: C11H4N4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335149 SCANS=13610 57.0336 133.0 59.012798 520.0 71.012901 520.0 72.992104 295.0 73.028503 538.0 75.007896 123.0 78.958 337.0 79.956299 109.0 80.964302 169.0 83.012901 107.0 85.028397 362.0 87.007698 413.0 89.023499 201.0 91.936401 101.0 96.959099 411.0 96.968597 191.0 97.028503 177.0 99.007797 183.0 101.023399 631.0 103.073097 97.0 111.007896 137.0 112.984703 100.0 113.023499 442.0 123.044098 102.0 125.023697 156.0 127.039398 138.0 128.034698 121.0 131.034103 100.0 135.080505 98.0 137.059998 120.0 138.055298 156.0 143.034302 119.0 161.044907 999.0 163.112106 106.0 164.108002 92.0 175.075806 94.0 177.076294 142.0 191.107498 147.0 193.071503 126.0 205.087708 89.0 210.730392 146.0 210.741699 138.0 235.097794 88.0 339.130402 954.0 340.1315 91.0 341.086395 89.0 384.095093 244.0 384.127289 97.0 385.077911 330.0 385.115997 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335150 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335150 SCANS=13611 50.6991 121.0 56.7855 115.0 59.0131 647.0 71.013298 672.0 81.208603 146.0 85.029099 127.0 89.0242 999.0 92.065201 298.0 101.024399 315.0 109.897797 162.0 113.024803 207.0 119.034698 454.0 129.674606 177.0 145.029602 396.0 146.069901 156.0 161.0242 246.0 161.045197 257.0 162.031998 342.0 177.056107 370.0 179.055603 953.0 195.063004 201.0 231.607803 145.0 244.131302 144.0 265.092407 252.0 326.718201 183.0 327.178986 182.0 357.118988 597.0 371.013702 157.0 375.130615 189.0 375.8302 189.0 387.135895 159.0 411.1073 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335151 PEPMASS=773.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (oxidized) (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_22:scan:6404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335151 SCANS=13612 74.023598 91.0 86.023499 45.0 97.039703 24.0 99.055298 41.0 100.002701 37.0 105.995598 46.0 128.034103 471.0 143.045105 479.0 145.060699 25.0 146.044296 42.0 153.065506 60.0 160.006302 194.0 166.097397 27.0 167.045197 36.0 169.060898 35.0 175.016998 68.0 177.033401 61.0 179.045197 172.0 185.055893 36.0 197.056 64.0 200.055893 99.0 210.087708 143.0 226.082596 25.0 228.097 20.0 254.077393 241.0 272.088104 469.0 273.090393 24.0 288.065308 74.0 298.1026 24.0 304.060211 240.0 306.075806 999.0 307.078003 44.0 326.098694 35.0 332.0914 31.0 338.048309 83.0 344.108185 46.0 376.079803 79.0 378.096313 129.0 422.121887 35.0 424.138885 30.0 434.142212 56.0 466.112915 167.0 468.128387 166.0 482.103394 20.0 500.101807 39.0 611.143372 334.0 612.148315 31.0 683.163513 36.0 729.210022 20.0 773.196228 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335152 PEPMASS=921.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 484.1537 Da; putative annotation: N/A; putative formula: C23H28N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_RA11_01_2973:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335152 SCANS=13613 89.023399 90.0 99.0084 38.0 113.024696 106.0 119.032303 103.0 129.069305 91.0 149.043503 54.0 161.041702 40.0 164.114304 29.0 173.061905 111.0 179.054199 167.0 213.085205 44.0 257.082397 978.0 258.086304 54.0 259.086609 39.0 275.095795 155.0 276.095886 81.0 295.378998 27.0 415.0737 36.0 435.16571 33.0 437.142914 999.0 438.171387 104.0 439.150299 41.0 439.782806 19.0 483.148987 291.0 483.213715 37.0 484.148193 73.0 557.130005 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335153 PEPMASS=404.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clovamide (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_2987:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335153 SCANS=13614 135.0401 169.0 136.0168 124.0 161.023895 540.0 178.0513 861.0 195.958298 129.0 196.310303 81.0 222.037201 511.0 358.097809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335154 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-7-methylquinoline-3-carbaldehyde (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:153_p13_24h_VM_UR_Claudia_r1_DDA_NEG:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335154 SCANS=13615 55.3396 28.0 55.341499 36.0 55.344398 28.0 55.347 24.0 55.351898 54.0 55.3587 31.0 55.364399 43.0 55.368599 48.0 55.376801 39.0 55.379299 22.0 55.387001 16.0 55.391899 49.0 55.395599 25.0 55.400799 23.0 55.4049 30.0 55.412498 22.0 55.414001 18.0 55.417301 30.0 55.429199 21.0 55.434101 18.0 55.440399 18.0 55.445999 19.0 71.093697 36.0 71.1007 23.0 71.104401 21.0 71.111702 25.0 71.115601 22.0 71.141197 22.0 71.149498 27.0 71.161499 18.0 71.1689 21.0 71.178703 17.0 71.187798 18.0 72.993301 39.0 85.254997 30.0 94.646698 20.0 94.6586 17.0 94.6707 21.0 94.679703 17.0 94.706703 19.0 116.050598 186.0 130.065994 25.0 132.2229 18.0 142.066101 134.0 158.061005 999.0 186.055695 938.0 197.481506 17.0 197.561203 18.0 197.673904 19.0 200.147095 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335155 PEPMASS=579.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 418.2565 Da; putative annotation: N/A; putative formula: C21H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335155 SCANS=13616 50.7356 72.0 51.154999 65.0 59.012699 498.0 66.625298 71.0 71.012802 680.0 71.194199 64.0 73.028503 349.0 83.012802 79.0 85.028297 250.0 89.023102 265.0 89.809097 74.0 92.846199 67.0 99.007896 99.0 101.0233 688.0 103.038902 164.0 113.0233 456.0 115.0634 73.0 119.033798 78.0 139.418503 72.0 159.0289 204.0 161.044495 748.0 163.059998 150.0 184.950104 78.0 238.816605 71.0 261.629303 102.0 285.620697 72.0 297.618408 71.0 303.504791 287.0 311.278015 66.0 355.175507 159.0 387.238098 623.0 459.691589 80.0 533.295715 999.0 571.86377 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335156 PEPMASS=675.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 496.3059 Da; putative annotation: N/A; putative formula: C29H44N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335156 SCANS=13617 51.1716 25.0 56.607399 29.0 59.012901 904.0 59.796902 33.0 63.3801 31.0 69.146698 28.0 71.012901 865.0 72.992203 85.0 73.028603 222.0 74.550301 25.0 75.008003 25.0 83.0131 76.0 85.028603 245.0 86.1231 29.0 87.007896 46.0 89.023598 779.0 93.880096 30.0 94.199501 29.0 95.012802 49.0 95.327301 27.0 99.008003 100.0 101.023598 964.0 113.023697 653.0 115.004997 30.0 118.397499 31.0 119.034302 422.0 125.023697 56.0 131.034302 138.0 135.029205 94.0 143.034393 141.0 153.044998 29.0 159.029602 76.0 161.045105 377.0 161.811798 31.0 179.056198 165.0 180.494202 29.0 191.018494 29.0 212.984497 29.0 221.066605 170.0 303.498901 112.0 359.510498 30.0 413.272614 37.0 451.270813 124.0 454.967987 31.0 467.301697 501.0 573.764221 34.0 597.328613 151.0 629.35553 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335157 PEPMASS=611.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 448.2813 Da; putative annotation: N/A; putative formula: C30H42O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335157 SCANS=13618 55.017899 42.0 59.012901 976.0 70.083099 19.0 70.664597 21.0 71.013 806.0 73.028603 361.0 78.828697 20.0 83.0131 98.0 85.028702 435.0 89.023499 439.0 95.013 54.0 97.028702 33.0 99.008003 119.0 101.023598 999.0 103.0392 210.0 113.023598 511.0 119.034203 270.0 125.023697 38.0 127.039497 27.0 129.018997 25.0 131.034195 39.0 143.0345 69.0 145.049805 50.0 159.029205 129.0 161.044907 381.0 163.060501 156.0 179.055801 27.0 216.561203 30.0 216.572601 37.0 303.233398 85.0 303.499115 34.0 343.395294 18.0 447.276611 30.0 465.285797 987.0 531.629272 21.0 567.559692 20.0 595.037109 21.0 611.343872 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335158 PEPMASS=673.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 494.2894 Da; putative annotation: N/A; putative formula: C28H38N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335158 SCANS=13619 59.013 999.0 69.529297 225.0 71.012901 723.0 85.028397 281.0 89.023499 407.0 94.150002 216.0 100.303902 193.0 101.023598 959.0 101.862999 188.0 110.526901 185.0 113.023499 644.0 124.908997 205.0 134.031006 201.0 136.740402 219.0 143.034698 209.0 161.044601 358.0 206.331497 201.0 220.871796 260.0 243.444199 210.0 271.533386 184.0 296.149597 199.0 481.279907 408.0 627.337585 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335159 PEPMASS=485.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 144.0791 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335159 SCANS=13620 53.105099 74.0 59.012798 105.0 64.873596 70.0 66.952301 77.0 67.926102 71.0 73.787903 74.0 76.696198 74.0 83.785202 77.0 89.023399 177.0 113.0233 116.0 115.0755 194.0 118.178497 71.0 119.033897 83.0 122.387703 83.0 128.536407 80.0 130.566299 72.0 153.844696 79.0 161.044403 98.0 179.055298 185.0 186.802704 83.0 231.787292 76.0 341.108185 999.0 420.725586 81.0 439.178986 98.0 479.7034 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335160 PEPMASS=391.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 182.095 Da; putative annotation: N/A; putative formula: C11H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep2:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335160 SCANS=13621 51.489601 95.0 52.618698 101.0 53.483601 122.0 53.660301 95.0 59.011501 105.0 59.013802 999.0 63.237 114.0 68.306297 108.0 71.013901 262.0 73.029503 103.0 77.8508 119.0 81.034203 125.0 85.029404 188.0 89.024399 212.0 101.0243 139.0 103.039902 126.0 128.979507 108.0 145.050507 253.0 181.087097 605.0 269.239899 123.0 287.113708 760.0 329.845795 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335161 PEPMASS=231.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.9437 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ56:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335161 SCANS=13622 61.987499 224.0 61.988098 377.0 61.988701 436.0 61.9893 304.0 61.989899 157.0 99.9245 224.0 99.925697 321.0 99.926903 267.0 100.932198 170.0 100.933403 226.0 100.9347 215.0 127.868698 273.0 127.870399 359.0 127.872101 275.0 129.934906 161.0 129.936707 192.0 129.938507 156.0 142.9431 201.0 142.945206 211.0 142.947296 158.0 143.949799 276.0 143.951797 394.0 143.953903 336.0 143.955994 195.0 144.923004 159.0 144.925095 160.0 146.965698 295.0 146.967896 278.0 157.928604 201.0 157.931 315.0 157.933395 294.0 157.935699 180.0 175.936996 173.0 175.939804 302.0 175.942596 355.0 175.945404 242.0 185.870697 200.0 185.873703 316.0 185.876801 314.0 185.879807 192.0 186.930893 189.0 186.934006 263.0 186.937103 247.0 186.940094 160.0 187.934998 333.0 187.938095 669.0 187.941193 999.0 187.944305 909.0 187.947403 556.0 187.9505 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335162 PEPMASS=457.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335162 SCANS=13623 85.028 25.0 112.984398 42.0 123.080399 59.0 141.090698 26.0 161.0961 62.0 173.096298 92.0 174.955505 24.0 185.096405 25.0 217.086502 19.0 235.098007 12.0 247.097305 26.0 253.105606 27.0 315.196014 14.0 327.196411 24.0 345.206512 33.0 359.184906 41.0 371.18631 32.0 389.196899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335163 PEPMASS=365.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-4-Hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335163 SCANS=13624 57.033001 26.0 81.032898 31.0 83.048698 120.0 95.048698 24.0 97.0644 17.0 99.007202 24.0 101.023102 24.0 109.064796 12.0 113.059097 37.0 121.0644 18.0 139.038498 12.0 139.074997 29.0 179.143204 108.0 191.144302 11.0 195.138 16.0 197.154602 17.0 217.160004 13.0 223.1698 14.0 235.169998 168.0 253.181503 13.0 279.160309 26.0 297.170593 999.0 365.156586 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335164 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 192.1154 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335164 SCANS=13625 57.033501 224.0 59.012901 602.0 71.012802 327.0 71.049301 130.0 72.992104 631.0 73.028397 305.0 75.007698 175.0 83.048897 125.0 85.028397 312.0 87.007698 350.0 97.028397 313.0 99.007599 124.0 99.0438 208.0 101.023201 206.0 109.028503 140.0 109.065002 167.0 111.0439 219.0 113.023102 205.0 115.038696 175.0 123.043999 177.0 125.0597 276.0 127.0392 173.0 135.080505 152.0 137.059799 204.0 139.038895 159.0 149.059799 191.0 151.075394 195.0 159.080307 128.0 161.096497 124.0 163.075394 215.0 165.054703 136.0 173.095703 137.0 175.074997 152.0 177.091095 152.0 191.106598 204.0 193.086807 134.0 217.121796 135.0 221.118393 118.0 221.234695 210.0 221.2603 145.0 247.098007 138.0 323.112701 192.0 323.153015 151.0 339.106598 146.0 339.145813 210.0 341.124786 201.0 367.097107 144.0 367.139191 289.0 385.111206 838.0 385.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335165 PEPMASS=457.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 264.172 Da; putative annotation: N/A; putative formula: C10H25N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335165 SCANS=13626 59.012402 625.0 71.012398 326.0 71.048798 184.0 72.9916 521.0 75.007301 804.0 85.027901 999.0 87.007301 350.0 89.022903 196.0 101.022697 288.0 103.001701 200.0 113.023102 675.0 142.405701 167.0 153.480103 163.0 176.904007 237.0 193.034302 227.0 331.175293 746.0 331.82489 220.0 389.135101 238.0 438.799194 177.0 457.207397 880.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335166 PEPMASS=1125.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 946.4819 Da; putative annotation: N/A; putative formula: C58H78N2O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_17-03:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335166 SCANS=13627 50.290001 165.0 59.013 755.0 67.655403 182.0 68.170097 197.0 69.577499 180.0 70.914398 173.0 71.013199 891.0 73.138298 196.0 78.980103 209.0 85.029099 318.0 87.0084 366.0 89.024002 801.0 91.913101 267.0 97.344498 200.0 99.490303 257.0 101.0243 761.0 104.2043 203.0 106.113403 227.0 112.985603 315.0 113.024498 999.0 119.035103 257.0 125.024498 396.0 143.034805 314.0 161.045807 249.0 179.055893 289.0 234.095398 212.0 307.90271 226.0 327.201691 224.0 373.509186 230.0 454.120087 272.0 479.032898 254.0 490.463104 242.0 688.87262 226.0 1020.129517 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335167 PEPMASS=407.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 226.1206 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:12170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335167 SCANS=13628 59.012402 999.0 61.9869 683.0 67.2332 60.0 68.994301 217.0 71.012398 658.0 72.9916 200.0 73.028198 332.0 82.621101 57.0 85.028 213.0 87.007301 103.0 89.022903 511.0 92.177696 75.0 96.956703 72.0 100.251999 66.0 101.023102 699.0 103.038803 208.0 111.111198 64.0 112.9842 285.0 113.023003 123.0 115.0383 93.0 119.033798 260.0 125.023003 100.0 131.033997 141.0 143.033997 184.0 145.0495 96.0 163.059998 640.0 179.054504 78.0 180.029007 86.0 186.927994 93.0 196.473495 64.0 202.978302 97.0 203.919403 115.0 205.070999 332.0 225.111893 156.0 226.116699 86.0 243.123001 439.0 244.125 70.0 271.907715 141.0 407.190399 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335168 PEPMASS=765.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 383.0999 Da; putative annotation: N/A; putative formula: C12H21N3O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:4661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335168 SCANS=13629 59.012501 64.0 63.590801 66.0 74.647598 54.0 77.214699 63.0 104.723503 61.0 115.0019 278.0 134.045395 443.0 186.027496 71.0 206.066406 524.0 382.098114 999.0 700.335388 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335169 PEPMASS=663.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 370.2713 Da; putative annotation: N/A; putative formula: C21H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:12763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335169 SCANS=13630 91.913597 15.0 109.065697 17.0 121.102097 59.0 171.102295 115.0 172.106003 14.0 183.138794 163.0 184.142395 25.0 185.118301 11.0 211.133698 51.0 223.1707 19.0 231.211594 23.0 235.170395 11.0 275.201508 333.0 276.204987 64.0 293.212097 999.0 294.215515 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335170 PEPMASS=651.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:10762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335170 SCANS=13631 50.068901 59.0 52.217602 112.0 53.167999 70.0 54.052799 68.0 55.243198 69.0 57.0228 79.0 58.2402 73.0 63.786598 75.0 68.905502 80.0 71.013397 135.0 71.287201 81.0 74.058502 73.0 74.7714 73.0 75.0877 78.0 83.049797 360.0 87.176697 88.0 91.9123 110.0 91.914597 114.0 104.6651 77.0 108.636398 86.0 109.597198 101.0 112.985497 150.0 131.097702 93.0 134.037399 112.0 135.554993 91.0 138.792801 85.0 169.014694 139.0 174.956207 214.0 175.040298 133.0 176.048203 128.0 177.079193 88.0 189.0923 343.0 191.071396 403.0 193.050598 790.0 207.066803 141.0 233.044098 85.0 235.061096 999.0 236.064499 126.0 242.944199 125.0 265.071594 318.0 288.115112 88.0 289.167389 109.0 295.081787 406.0 300.999207 166.0 340.43869 111.0 567.71228 110.0 579.831726 109.0 635.621582 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335171 PEPMASS=742.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 239.0578 Da; putative annotation: N/A; putative formula: C6H13N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:14221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335171 SCANS=13632 59.014099 403.0 71.014099 275.0 73.029297 188.0 78.959099 234.0 89.024803 296.0 101.024803 397.0 113.024696 287.0 113.278297 159.0 119.035301 438.0 125.023697 227.0 179.056503 535.0 221.066696 563.0 322.045807 492.0 323.098297 769.0 383.120697 814.0 443.143585 183.0 503.161713 310.0 545.170776 999.0 587.182373 575.0 742.20459 973.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335172 PEPMASS=863.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Licoagroside B (delta mass: 432.1472 Da; putative annotation: N/A; putative formula: C28H20N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335172 SCANS=13633 99.044296 159.0 100.0467 11.0 101.023399 94.0 102.027496 14.0 125.023499 302.0 126.026497 36.0 143.035202 16.0 161.051697 11.0 206.082703 12.0 243.086304 16.0 329.087891 49.0 353.103912 10.0 355.097992 10.0 369.117401 21.0 430.952698 10.0 431.117706 999.0 431.298004 10.0 431.842896 11.0 432.121307 239.0 433.119385 49.0 435.121399 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335173 PEPMASS=304.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3D:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335173 SCANS=13634 50.0686 63.0 52.531898 72.0 57.465199 57.0 59.182098 63.0 74.4795 56.0 74.904099 66.0 93.680901 62.0 100.152496 69.0 115.689598 64.0 118.302696 62.0 122.675499 55.0 126.337502 62.0 128.386002 57.0 133.014801 150.0 145.371307 60.0 150.041702 788.0 168.904602 69.0 173.459396 286.0 176.057007 176.0 187.997299 241.0 266.089203 999.0 296.271912 70.0 296.91391 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335174 PEPMASS=687.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 408.2913 Da; putative annotation: N/A; putative formula: C23H41N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A3:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335174 SCANS=13635 57.975498 44.0 78.959198 26.0 79.957497 25.0 90.034798 246.0 122.007103 36.0 150.001907 547.0 174.997192 999.0 201.013397 15.0 235.000504 941.0 278.990204 368.0 407.280212 16.0 687.333618 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335175 PEPMASS=681.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 354.0953 Da; putative annotation: N/A; putative formula: C11H15N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335175 SCANS=13636 50.420898 60.0 54.3134 63.0 56.913898 60.0 61.983898 65.0 62.524502 79.0 66.317001 81.0 66.403397 70.0 67.302399 78.0 72.227203 83.0 72.537003 79.0 83.049797 533.0 84.726501 71.0 89.024002 102.0 91.405296 100.0 91.9142 83.0 98.948997 72.0 103.777199 90.0 109.029297 145.0 116.704498 85.0 120.871902 87.0 121.029404 548.0 125.0242 123.0 147.045502 162.0 169.014008 183.0 175.0401 89.0 179.071198 86.0 190.027298 110.0 191.034607 189.0 205.050201 192.0 205.086807 979.0 223.061707 94.0 255.658997 88.0 268.075592 85.0 280.327515 81.0 284.069885 171.0 299.093414 90.0 300.098297 101.0 300.997589 99.0 327.123688 999.0 521.698914 95.0 551.153625 104.0 624.042603 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335176 PEPMASS=396.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 235.2388 Da; putative annotation: N/A; putative formula: C15H29N3O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335176 SCANS=13637 55.0182 51.0 56.0215 14.0 57.033699 23.0 59.0131 310.0 59.016102 13.0 60.016499 48.0 61.987499 17.0 71.009201 15.0 71.013199 328.0 72.016502 58.0 72.9925 23.0 73.0289 173.0 74.032097 25.0 83.013298 71.0 84.0168 15.0 85.023804 11.0 85.028999 180.0 86.000397 24.0 86.032204 41.0 87.0084 24.0 89.024002 51.0 91.889999 11.0 95.013496 17.0 98.955597 35.0 99.0084 76.0 100.0112 12.0 101.0242 515.0 101.034103 10.0 102.027496 123.0 102.055801 167.0 113.0243 149.0 114.027397 56.0 129.019501 10.0 143.035095 16.0 159.029297 37.0 160.033707 15.0 161.045395 202.0 162.048798 85.0 336.2612 17.0 376.278412 999.0 396.268494 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335177 PEPMASS=805.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 448.2624 Da; putative annotation: N/A; putative formula: C30H40O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:5221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335177 SCANS=13638 245.155594 17.0 277.220093 16.0 313.218903 179.0 339.1987 12.0 357.208405 999.0 381.280701 29.0 407.259796 41.0 425.201508 10.0 425.270813 220.0 737.405518 136.0 805.471497 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335178 PEPMASS=367.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 195.0295 Da; putative annotation: N/A; putative formula: C8HN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_A2_n:scan:27 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335178 SCANS=13639 128.049393 999.0 129.052704 39.0 172.039505 986.0 173.042999 42.0 212.032303 19.0 367.07019 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335179 PEPMASS=848.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 657.176 Da; putative annotation: N/A; putative formula: C38H23N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:6150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335179 SCANS=13640 62.786098 31.0 65.267303 24.0 81.896599 23.0 85.028 106.0 86.738998 26.0 88.172997 27.0 92.1091 155.0 96.524399 25.0 99.007103 28.0 100.708801 24.0 111.007401 999.0 128.033997 48.0 129.017502 45.0 143.044601 29.0 154.997604 183.0 173.008194 653.0 173.022202 53.0 179.033295 59.0 191.018494 386.0 210.090393 29.0 254.078003 29.0 272.090912 36.0 275.689301 28.0 306.076202 209.0 483.775391 35.0 561.578125 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335180 PEPMASS=1027.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 834.3693 Da; putative annotation: N/A; putative formula: C36H54N10O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:8458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335180 SCANS=13641 71.012299 243.0 72.991501 551.0 73.027901 50.0 81.585403 29.0 85.027901 280.0 87.007301 31.0 89.023003 77.0 95.012199 104.0 98.1175 31.0 99.0075 31.0 101.023102 97.0 103.002296 198.0 105.018097 255.0 108.406097 29.0 113.015099 42.0 113.016602 23.0 113.023003 927.0 113.395203 30.0 117.733704 33.0 129.018097 38.0 131.033798 106.0 157.012207 44.0 161.008102 281.0 175.023804 187.0 193.020996 27.0 193.034607 999.0 330.271088 37.0 337.045593 33.0 428.639313 35.0 509.914307 36.0 527.466309 34.0 689.355713 43.0 854.02832 42.0 865.388977 269.0 921.38623 41.0 964.905518 57.0 965.083313 57.0 1027.400513 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335181 PEPMASS=964.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 773.1903 Da; putative annotation: N/A; putative formula: C39H31N7O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC1:scan:5862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335181 SCANS=13642 66.877296 10.0 72.991402 20.0 84.212402 12.0 85.027901 130.0 86.031097 13.0 92.107597 31.0 111.007401 999.0 112.010696 134.0 126.052299 12.0 129.018005 63.0 130.020599 12.0 146.080505 13.0 154.997406 215.0 156.000702 32.0 163.415405 12.0 173.008102 667.0 174.011597 114.0 178.646805 13.0 179.033401 34.0 184.924103 14.0 191.018799 373.0 192.022507 67.0 280.252808 13.0 300.027893 21.0 301.035187 21.0 548.38739 14.0 609.136902 16.0 610.159424 18.0 964.494019 19.0 964.684875 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335182 PEPMASS=551.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 236.0707 Da; putative annotation: N/A; putative formula: C11H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run929:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335182 SCANS=13643 59.013199 19.0 71.013496 19.0 85.009903 24.0 85.028999 12.0 89.0242 33.0 101.024101 14.0 108.0215 62.0 109.0298 25.0 113.024399 36.0 119.035103 13.0 122.162003 10.0 124.925201 11.0 139.376297 12.0 145.014404 22.0 152.011597 153.0 153.019897 74.0 235.064301 27.0 315.072388 999.0 319.102692 111.0 320.931793 13.0 345.1008 149.0 387.109497 19.0 533.133423 37.0 551.1427 496.0 551.322571 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335183 PEPMASS=294.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 141.984 Da; putative annotation: N/A; putative formula: C4H2N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335183 SCANS=13644 63.962002 25.0 63.9622 25.0 92.0494 27.0 92.049797 81.0 92.050201 143.0 92.050598 195.0 92.051102 162.0 92.051498 96.0 92.051903 35.0 93.034698 19.0 96.959503 21.0 96.959999 32.0 96.960403 32.0 96.960899 20.0 107.037498 21.0 107.038101 21.0 107.050102 19.0 107.050598 19.0 134.057098 17.0 134.0578 21.0 134.058502 60.0 134.059296 217.0 134.059998 529.0 134.060699 868.0 134.061493 999.0 134.062195 706.0 134.062897 383.0 134.063705 117.0 134.064407 34.0 134.065201 18.0 135.062897 33.0 135.063705 63.0 135.064407 93.0 135.065201 84.0 135.065903 52.0 135.066605 22.0 150.054398 33.0 150.055206 58.0 150.056107 78.0 150.057007 63.0 150.0578 37.0 178.049103 24.0 178.050201 40.0 178.051407 48.0 178.052505 35.0 178.053604 20.0 198.021896 28.0 198.023193 38.0 198.024506 31.0 198.025803 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335184 PEPMASS=665.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 138.032 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335184 SCANS=13645 81.0345 36.0 83.050201 164.0 85.029503 17.0 93.034599 97.0 101.024498 37.0 109.029602 165.0 111.045197 222.0 113.024498 24.0 117.034698 31.0 119.050301 32.0 121.029602 614.0 123.045197 120.0 127.040199 15.0 137.024506 244.0 145.029602 125.0 155.035095 131.0 161.0457 62.0 163.040207 65.0 173.0457 16.0 202.050293 11.0 202.078796 107.0 202.101105 11.0 213.055695 12.0 277.129211 932.0 278.132812 20.0 279.134186 12.0 311.259003 12.0 313.238586 73.0 341.269714 29.0 357.264587 52.0 358.267609 14.0 359.280212 999.0 405.119202 38.0 509.145691 35.0 527.156128 62.0 543.150818 83.0 619.406128 93.0 665.1875 176.0 665.353821 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335185 PEPMASS=313.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 144.0538 Da; putative annotation: N/A; putative formula: C5H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_504:scan:7598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335185 SCANS=13646 57.034 314.0 57.036301 48.0 59.7654 40.0 62.1306 43.0 64.210602 41.0 65.039299 64.0 74.9907 53.0 93.001099 64.0 93.034599 131.0 99.925797 155.0 101.039703 147.0 103.0299 75.0 115.055199 180.0 119.0494 54.0 137.039703 82.0 141.071198 332.0 165.034698 144.0 169.066101 999.0 171.044495 89.0 183.044998 63.0 197.060699 818.0 274.041412 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335186 PEPMASS=352.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 207.9571 Da; putative annotation: N/A; putative formula: C9H5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335186 SCANS=13647 57.780602 21.0 57.975201 251.0 62.963699 93.0 63.728401 19.0 65.998199 80.0 73.783798 23.0 76.840202 22.0 78.958801 60.0 80.0513 20.0 94.936096 50.0 99.592796 23.0 102.034897 148.0 144.045502 999.0 161.980194 20.0 208.619995 78.0 279.819611 22.0 335.099792 22.0 339.939789 24.0 347.270905 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335187 PEPMASS=383.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 186.0163 Da; putative annotation: N/A; putative formula: C7H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335187 SCANS=13648 61.094501 58.0 68.258499 68.0 69.032997 82.0 69.4506 138.0 69.454697 264.0 70.5037 53.0 71.012199 77.0 78.957901 63.0 79.955902 85.0 80.9636 89.0 89.053902 61.0 94.014702 60.0 95.012398 146.0 96.778 118.0 96.958702 67.0 97.028 106.0 103.641701 61.0 107.424797 54.0 112.374496 62.0 115.002098 54.0 123.007401 444.0 137.243607 58.0 138.030304 111.0 153.054306 64.0 156.065399 66.0 161.670303 53.0 166.997299 275.0 182.021103 629.0 190.477097 66.0 197.044495 999.0 197.098602 60.0 198.393295 62.0 221.159195 76.0 295.081299 207.0 338.118286 73.0 339.070801 111.0 383.096497 90.0 383.138092 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335188 PEPMASS=425.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 232.1537 Da; putative annotation: N/A; putative formula: C9H20N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:15212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335188 SCANS=13649 133.029404 32.0 134.037704 208.0 135.049805 11.0 148.053406 58.0 149.060593 62.0 175.040405 40.0 177.017899 31.0 179.035294 50.0 192.044006 21.0 192.453201 17.0 193.050903 999.0 194.052505 50.0 311.238495 17.0 366.190613 11.0 381.200409 51.0 393.173615 59.0 410.166107 28.0 425.117615 18.0 425.199493 527.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335189 PEPMASS=684.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 247.9833 Da; putative annotation: N/A; putative formula: CH10N6OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335189 SCANS=13650 110.979103 85.0 119.054497 132.0 122.0299 38.0 145.034393 42.0 151.041107 28.0 290.184814 59.0 316.166504 267.0 399.126404 69.0 417.144104 71.0 436.225586 999.0 478.233612 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335190 PEPMASS=437.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 276.0766 Da; putative annotation: N/A; putative formula: C11H17O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335190 SCANS=13651 54.485298 101.0 56.906399 94.0 59.0126 310.0 60.024799 97.0 65.616798 108.0 71.012703 818.0 72.974998 95.0 73.028 336.0 81.870499 102.0 83.012703 103.0 85.028198 286.0 86.906403 109.0 88.0392 169.0 89.023003 413.0 91.7994 478.0 97.027603 174.0 101.0233 999.0 113.023201 338.0 115.780701 98.0 125.023201 129.0 130.0867 116.0 131.033905 123.0 159.029205 221.0 161.044296 786.0 269.1026 891.0 357.212189 157.0 401.148987 565.0 408.302795 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335191 PEPMASS=287.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 99.9239 Da; putative annotation: N/A; putative formula: C2H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_7hr_2_PLipid_059_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:8126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335191 SCANS=13652 87.030403 44.0 139.943893 86.0 144.002899 59.0 145.002701 94.0 186.061096 167.0 188.072205 271.0 227.973404 999.0 229.975006 335.0 243.265701 190.0 244.162598 81.0 257.190491 40.0 258.276794 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335192 PEPMASS=483.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335192 SCANS=13653 59.012501 40.0 61.987 132.0 71.012497 109.0 73.028 51.0 85.028099 37.0 89.022903 38.0 99.007401 11.0 101.023102 166.0 113.023201 79.0 143.033997 11.0 145.013397 25.0 159.029099 25.0 161.044601 187.0 182.049103 29.0 241.081696 44.0 291.18161 853.0 292.185303 51.0 423.224792 999.0 424.228394 87.0 483.115692 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335193 PEPMASS=153.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 27.0011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:7630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335193 SCANS=13654 64.018997 267.0 65.998398 753.0 66.005501 181.0 66.0103 60.0 67.030403 364.0 68.011803 856.0 68.017197 183.0 72.0103 252.0 72.994202 253.0 79.958603 398.0 80.968102 267.0 82.026901 504.0 82.033401 269.0 84.009399 272.0 95.029602 217.0 98.023598 147.0 99.017197 517.0 110.040901 156.0 126.022697 999.0 134.978394 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335194 PEPMASS=566.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-indole-2-carbaldehyde (delta mass: 344.9028 Da; putative annotation: N/A; putative formula: C3H3N7O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:4135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335194 SCANS=13655 52.6157 100.0 78.9179 953.0 80.915802 999.0 87.199997 117.0 116.747299 104.0 130.6026 130.0 170.605499 108.0 197.627304 117.0 221.965698 430.0 299.024597 264.0 327.498291 123.0 402.981415 304.0 465.373291 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335195 PEPMASS=397.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 56.0268 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335195 SCANS=13656 57.0341 211.0 59.013302 295.0 69.034203 87.0 71.013298 184.0 72.992599 292.0 73.028999 372.0 80.9646 122.0 83.013397 100.0 85.0289 163.0 87.008202 217.0 89.023903 999.0 97.028999 168.0 97.065201 78.0 99.044899 110.0 101.023804 259.0 107.049599 123.0 111.008202 131.0 111.045097 104.0 113.023697 146.0 123.044502 99.0 125.023804 103.0 125.060097 95.0 126.055199 82.0 131.0345 95.0 133.064804 80.0 135.0811 114.0 137.060501 127.0 149.060303 83.0 149.096695 73.0 151.076004 87.0 159.081604 135.0 159.117996 68.0 161.060303 70.0 161.097107 116.0 163.076706 104.0 173.097107 91.0 175.077103 90.0 175.112305 149.0 177.092407 73.0 177.128998 85.0 185.096802 110.0 189.091797 81.0 191.106506 78.0 193.088394 71.0 203.1073 165.0 203.144394 79.0 221.118607 98.0 229.123306 126.0 293.089111 97.0 309.135895 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335196 PEPMASS=197.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335196 SCANS=13657 65.001801 67.0 69.515297 137.0 78.957802 24.0 79.017601 239.0 90.257103 20.0 91.9814 23.0 95.012497 41.0 96.776001 20.0 96.781303 31.0 103.017502 21.0 105.033203 50.0 105.941002 21.0 108.020203 48.0 109.027802 48.0 109.064201 31.0 110.035797 96.0 111.043701 87.0 113.022598 20.0 123.007301 80.0 135.0439 55.0 136.015106 81.0 137.022903 69.0 138.020203 42.0 138.030899 888.0 153.054306 398.0 153.091003 65.0 164.009995 219.0 178.997894 140.0 179.033905 875.0 179.8974 23.0 182.021103 188.0 197.009003 58.0 197.026093 26.0 197.044601 999.0 197.081299 273.0 197.116806 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335197 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 162.0533 Da; putative annotation: Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_127:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335197 SCANS=13658 57.681702 139.0 59.013599 999.0 71.011703 211.0 71.015297 247.0 72.9944 435.0 73.030701 160.0 83.072098 149.0 85.028503 236.0 89.022697 187.0 101.026802 247.0 113.0242 745.0 134.884705 167.0 146.405197 273.0 146.415695 344.0 146.688507 172.0 154.274002 153.0 192.328796 176.0 193.030304 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335198 PEPMASS=423.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 203.0808 Da; putative annotation: Massbank:RP014512 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16489_NEG:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335198 SCANS=13659 77.944199 89.0 82.645302 98.0 89.024002 119.0 100.040298 224.0 101.024101 527.0 104.610397 99.0 112.5793 98.0 119.035202 394.0 125.523102 97.0 143.907394 119.0 202.072906 466.0 262.093689 999.0 263.830292 105.0 294.715912 99.0 303.249207 118.0 312.898712 102.0 352.637909 107.0 356.326813 103.0 367.285095 108.0 399.991913 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335199 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 310.2145 Da; putative annotation: (11E,15Z)-9,10,13-Trihydroxyoctadeca-11,15-dienoic acid; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335199 SCANS=13660 50.694801 110.0 53.235199 140.0 54.138901 118.0 56.674 119.0 59.0131 632.0 60.3493 118.0 60.584999 132.0 61.405499 132.0 61.987598 130.0 65.827003 145.0 67.113998 139.0 71.0131 320.0 73.028801 204.0 75.537903 153.0 85.0289 307.0 89.024002 341.0 101.024101 637.0 101.652397 155.0 112.033302 169.0 112.985497 223.0 113.0243 295.0 119.422997 137.0 122.826302 158.0 139.5345 152.0 148.956802 215.0 161.045395 177.0 163.869705 146.0 169.014297 273.0 171.102493 864.0 194.5672 148.0 211.134003 272.0 229.144699 369.0 264.366791 153.0 304.274994 176.0 327.218109 999.0 328.221191 336.0 350.202301 151.0 489.270203 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335200 PEPMASS=807.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 628.3449 Da; putative annotation: Goshonoside F5; putative formula: C32H52O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335200 SCANS=13661 59.012798 721.0 71.012703 436.0 73.028397 176.0 74.898201 38.0 83.012703 60.0 85.028503 138.0 89.0233 435.0 89.192596 33.0 89.284103 34.0 97.028397 65.0 101.0233 999.0 103.039001 70.0 105.839699 32.0 111.007896 36.0 113.0233 312.0 114.9842 38.0 115.039101 110.0 119.033897 269.0 130.115402 38.0 131.033997 98.0 143.034103 156.0 149.289505 39.0 155.049103 36.0 161.044495 208.0 163.060501 162.0 192.935898 37.0 195.016693 32.0 196.781494 41.0 205.070801 119.0 217.372406 38.0 232.120804 34.0 247.081299 49.0 256.494598 36.0 259.355103 39.0 270.617493 36.0 284.483002 39.0 303.508514 40.0 363.46109 36.0 470.816315 43.0 583.106506 46.0 661.343811 45.0 807.402283 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335201 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 282.1108 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335201 SCANS=13662 59.012798 511.0 60.193199 204.0 63.475899 214.0 69.004402 194.0 71.012802 560.0 85.028297 222.0 89.023201 491.0 89.316704 210.0 101.023499 309.0 104.1996 250.0 108.863602 209.0 141.0681 241.0 161.044495 301.0 174.900406 229.0 221.926102 277.0 283.118591 999.0 415.160309 801.0 435.419312 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335202 PEPMASS=502.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 309.0807 Da; putative annotation: 4-Acetamidophenyl D-glucopyranosiduronic acid; putative formula: C14H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335202 SCANS=13663 59.013199 145.0 59.013699 128.0 71.012199 193.0 71.012802 379.0 71.013298 561.0 71.013901 512.0 71.014503 317.0 71.014999 139.0 72.991302 161.0 72.991898 362.0 72.9925 579.0 72.993103 609.0 72.993698 404.0 72.994202 204.0 79.956299 166.0 79.957001 231.0 79.957703 192.0 79.958298 114.0 85.027603 147.0 85.028297 321.0 85.029099 508.0 85.0298 522.0 85.030502 341.0 85.031303 168.0 101.024597 129.0 107.047302 198.0 107.048401 480.0 107.0494 786.0 107.050499 872.0 107.051598 600.0 107.052597 319.0 107.053596 102.0 113.0215 258.0 113.022697 583.0 113.023804 934.0 113.024902 999.0 113.0261 669.0 113.027199 343.0 131.035599 115.0 187.002808 221.0 187.005295 366.0 187.007706 429.0 187.010101 306.0 187.012497 166.0 193.028198 107.0 193.030701 309.0 193.033295 525.0 193.035797 644.0 193.0383 475.0 193.040894 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335203 PEPMASS=346.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 153.0254 Da; putative annotation: N/A; putative formula: C7H7NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_90_Top10_posneg:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335203 SCANS=13664 63.961899 104.0 63.962101 124.0 63.962299 89.0 71.013199 91.0 71.013496 138.0 71.013802 135.0 71.014099 84.0 72.991798 77.0 72.992104 201.0 72.992401 493.0 72.992699 817.0 72.992897 999.0 72.993202 736.0 72.9935 409.0 72.993797 108.0 79.981003 86.0 85.029297 114.0 85.029602 122.0 85.029999 81.0 93.960403 80.0 101.023804 99.0 101.0243 141.0 101.024803 126.0 106.065102 104.0 106.065697 186.0 106.0662 257.0 106.066704 215.0 106.0672 127.0 113.023003 87.0 113.023598 187.0 113.024101 295.0 113.024696 311.0 113.025299 206.0 113.025902 102.0 155.015793 124.0 155.0168 204.0 155.0177 231.0 155.0186 161.0 155.019501 85.0 170.025497 157.0 170.026596 353.0 170.027603 564.0 170.028702 609.0 170.029694 409.0 170.030807 209.0 212.035797 87.0 212.037201 163.0 212.038696 235.0 212.0401 208.0 212.041595 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335204 PEPMASS=383.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thelephoric acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335204 SCANS=13665 68.8293 34.0 111.853798 18.0 158.377502 17.0 211.038101 16.0 215.323105 19.0 235.039307 49.0 243.028702 24.0 251.035507 44.0 256.5336 18.0 261.018402 34.0 267.030396 62.0 279.02951 116.0 283.024597 54.0 295.025085 58.0 307.024414 61.0 311.020386 49.0 323.018799 131.0 324.028015 247.0 333.002197 37.0 339.049805 21.0 351.014709 999.0 382.99231 37.0 383.040985 717.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335205 PEPMASS=339.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 146.049 Da; putative annotation: N/A; putative formula: C6H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335205 SCANS=13666 57.0336 384.0 58.0289 339.0 59.012901 743.0 71.012802 742.0 72.991997 961.0 73.028503 927.0 78.958099 633.0 80.964104 794.0 83.049202 317.0 85.028603 760.0 87.007797 999.0 96.959198 397.0 99.007797 366.0 99.924599 334.0 101.0233 852.0 103.919197 275.0 110.023804 285.0 111.007698 296.0 111.044197 542.0 112.039299 276.0 113.023499 631.0 115.039101 278.0 115.9198 369.0 123.044197 459.0 124.039497 374.0 125.0233 320.0 127.0392 370.0 129.018295 280.0 135.080795 316.0 136.908997 439.0 137.059998 333.0 138.055099 316.0 147.080704 303.0 149.060104 294.0 154.0504 320.0 163.060196 522.0 165.091599 406.0 190.086594 378.0 191.070999 372.0 191.107407 621.0 192.102707 275.0 193.086807 360.0 207.102798 288.0 208.097504 411.0 210.648895 357.0 234.077499 282.0 253.108398 293.0 279.087189 288.0 297.097595 505.0 339.107788 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335206 PEPMASS=545.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 218.0398 Da; putative annotation: N/A; putative formula: C14H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:8304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335206 SCANS=13667 57.0336 34.0 59.013 12.0 71.013199 14.0 83.049698 217.0 89.023903 19.0 109.029503 20.0 121.029198 95.0 125.024399 13.0 147.044998 38.0 169.014008 14.0 179.071304 26.0 201.017197 15.0 205.086807 269.0 206.090393 33.0 227.068802 577.0 228.072296 81.0 239.068802 11.0 327.12381 274.0 328.127014 77.0 349.105896 999.0 350.109406 248.0 351.111115 11.0 477.176697 42.0 499.15799 78.0 500.161896 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335207 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 428.0889 Da; putative annotation: N/A; putative formula: C17H20N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:11446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335207 SCANS=13668 59.013302 356.0 61.243099 39.0 70.702003 55.0 71.013397 313.0 73.028999 67.0 75.922897 40.0 85.029099 113.0 87.008499 79.0 88.990196 40.0 89.0242 553.0 97.029198 55.0 99.008698 86.0 101.024399 381.0 101.0606 108.0 111.008904 62.0 113.024696 211.0 119.034897 160.0 119.050301 73.0 125.024597 79.0 131.034805 218.0 138.849503 41.0 139.415695 48.0 142.595505 51.0 145.029495 182.0 149.045593 173.0 161.045197 59.0 161.069504 42.0 161.917801 46.0 163.039902 101.0 169.013794 109.0 174.956696 59.0 175.695694 48.0 179.056 58.0 191.055603 97.0 229.357605 43.0 241.981598 45.0 255.029907 92.0 257.045502 89.0 284.03241 213.0 285.040192 999.0 286.043304 137.0 313.143707 48.0 331.155212 125.0 340.242798 57.0 399.239197 113.0 493.207703 60.0 502.638702 44.0 518.158813 47.0 552.770874 46.0 577.263184 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335208 PEPMASS=439.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 290.136 Da; putative annotation: N/A; putative formula: C13H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335208 SCANS=13669 52.669498 85.0 55.7211 73.0 56.579201 74.0 59.013199 648.0 59.596699 76.0 60.648102 79.0 71.013397 624.0 73.0289 97.0 73.679001 109.0 74.856499 89.0 77.652199 94.0 78.887001 82.0 85.029198 120.0 87.008301 109.0 89.0242 999.0 90.508598 100.0 94.980598 222.0 101.0242 585.0 111.008797 88.0 113.024399 400.0 119.034897 350.0 125.024399 89.0 131.035004 314.0 149.045502 194.0 153.945206 96.0 161.0457 153.0 165.055695 148.0 174.311203 94.0 184.595703 91.0 188.101196 99.0 191.055801 148.0 261.133698 236.0 267.939392 104.0 300.998901 358.0 345.134399 130.0 373.278412 97.0 393.175201 301.0 394.17981 142.0 426.040314 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335209 PEPMASS=289.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Erythrose-4-phosphate (delta mass: 90.039 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335209 SCANS=13670 78.960403 300.0 96.971703 999.0 97.566803 21.0 138.9841 99.0 168.994095 33.0 199.007706 217.0 229.017807 26.0 289.040405 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335210 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 224.0684 Da; putative annotation: N/A; putative formula: C11H12O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F4:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335210 SCANS=13671 53.388199 94.0 53.929798 95.0 60.186001 88.0 76.450699 100.0 98.750603 116.0 118.182503 105.0 122.175201 113.0 125.024597 154.0 129.065399 122.0 137.024094 175.0 139.001297 109.0 148.935806 114.0 153.055496 135.0 165.020096 129.0 165.056107 110.0 182.0215 280.0 197.045502 926.0 205.050903 127.0 208.038193 138.0 223.061905 420.0 238.107407 115.0 245.081894 168.0 246.330597 122.0 257.8638 118.0 272.338898 125.0 289.071686 999.0 393.368286 114.0 400.099487 133.0 412.296814 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335211 PEPMASS=343.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 88.0411 Da; putative annotation: N/A; putative formula: C6H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_94:scan:3871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335211 SCANS=13672 143.912201 238.0 177.083603 89.0 212.025299 504.0 212.027603 524.0 212.029907 608.0 212.949493 467.0 213.026001 769.0 213.980301 620.0 214.729401 258.0 227.319504 185.0 227.983704 576.0 255.957199 238.0 256.000397 850.0 256.007996 955.0 256.013092 592.0 256.015686 334.0 256.015686 697.0 256.018188 709.0 299.988403 999.0 300.002106 689.0 343.999115 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335212 PEPMASS=239.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Ser (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335212 SCANS=13673 58.029099 94.0 58.029301 144.0 58.029499 146.0 58.029701 94.0 60.992699 86.0 60.992901 74.0 71.013496 74.0 71.013802 75.0 74.023697 74.0 74.024002 235.0 74.0243 431.0 74.024597 607.0 74.024902 525.0 74.0252 318.0 74.025497 127.0 116.070396 104.0 116.070999 200.0 116.071602 295.0 116.072197 269.0 116.0728 166.0 125.071297 125.0 125.071899 192.0 125.072601 189.0 125.073196 119.0 129.101807 115.0 129.102493 235.0 129.103195 358.0 129.103897 344.0 129.104599 216.0 129.105301 98.0 141.101395 76.0 141.102203 173.0 141.102997 277.0 141.103806 298.0 141.104599 200.0 141.105392 102.0 173.090103 129.0 173.091095 402.0 173.092194 712.0 173.093307 964.0 173.094406 788.0 173.095505 468.0 173.096497 171.0 203.099701 112.0 203.100998 380.0 203.102402 703.0 203.103806 999.0 203.105103 879.0 203.106506 540.0 203.107895 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335213 PEPMASS=180.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 16.9927 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335213 SCANS=13674 55.018902 80.0 57.034599 39.0 58.0061 56.0 59.013901 511.0 60.0173 26.0 69.034698 26.0 71.014 999.0 72.017303 38.0 72.993202 81.0 73.029602 121.0 75.008904 73.0 76.012199 35.0 83.014 76.0 85.029602 152.0 87.008698 28.0 89.024498 497.0 90.027901 25.0 97.029503 37.0 101.024498 615.0 113.024498 73.0 115.040001 21.0 119.035004 112.0 131.035004 54.0 143.034897 14.0 144.039001 18.0 149.045593 34.0 161.0457 17.0 163.061096 200.0 179.0513 13.0 180.054001 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335214 PEPMASS=641.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 492.2004 Da; putative annotation: N/A; putative formula: C26H36O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B4:scan:3240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335214 SCANS=13675 59.012402 270.0 61.987 171.0 66.136002 24.0 66.139397 40.0 71.012398 238.0 88.141899 29.0 89.023003 544.0 101.023201 38.0 113.023003 55.0 114.184898 28.0 119.033401 28.0 131.033798 211.0 131.957001 30.0 149.044403 482.0 165.054596 62.0 298.349915 31.0 359.150696 192.0 371.1492 224.0 399.355804 32.0 463.200897 38.0 595.151489 60.0 595.240173 999.0 596.241516 152.0 608.183777 38.0 641.246521 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335215 PEPMASS=803.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 628.5124 Da; putative annotation: N/A; putative formula: C46H64N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335215 SCANS=13676 56.935699 37.0 57.034801 71.0 59.014099 225.0 61.988201 132.0 66.4048 32.0 71.012901 130.0 72.992401 43.0 78.958603 125.0 85.029404 404.0 87.008904 63.0 95.014198 140.0 96.403702 37.0 96.931602 34.0 97.065903 35.0 99.008797 142.0 101.557602 39.0 103.004303 52.0 109.0653 34.0 112.985703 65.0 113.024803 614.0 139.006805 61.0 139.112503 53.0 152.9953 43.0 171.1026 45.0 175.025299 207.0 191.5336 44.0 196.036606 48.0 209.1185 41.0 215.268906 77.0 255.233398 317.0 256.236206 77.0 279.199402 42.0 279.232697 134.0 280.235504 67.0 281.24939 92.0 283.265686 208.0 284.268188 103.0 291.195496 54.0 293.212006 44.0 294.219391 53.0 295.228699 51.0 300.973907 51.0 311.222504 74.0 312.226013 60.0 627.501282 524.0 628.508728 72.0 743.517273 55.0 744.53009 45.0 803.523682 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335216 PEPMASS=740.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 399.8455 Da; putative annotation: N/A; putative formula: C13H4O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335216 SCANS=13677 59.014099 18.0 70.772697 18.0 71.015297 21.0 73.0261 84.0 83.007401 21.0 85.023399 21.0 87.007103 42.0 88.426003 18.0 89.028297 42.0 91.644997 18.0 95.009201 18.0 97.032204 42.0 99.005096 18.0 101.022003 84.0 103.932701 18.0 111.008003 18.0 113.023399 105.0 115.038902 21.0 117.017403 21.0 119.040497 42.0 120.073097 21.0 131.032196 18.0 132.705704 18.0 143.035599 145.0 144.017197 18.0 159.026703 335.0 161.044601 999.0 177.042892 63.0 179.0495 590.0 180.060699 21.0 207.0457 63.0 225.059006 146.0 249.054504 18.0 263.077209 84.0 281.086792 42.0 309.083191 84.0 311.085297 42.0 323.099609 42.0 339.088715 649.0 340.13501 21.0 341.102509 495.0 342.094696 21.0 369.105713 63.0 387.124298 42.0 399.117004 63.0 401.138214 42.0 521.176025 21.0 603.186707 42.0 681.210571 21.0 741.155579 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335217 PEPMASS=649.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 560.3339 Da; putative annotation: N/A; putative formula: C26H49N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335217 SCANS=13678 58.004601 35.0 59.012501 703.0 71.012398 454.0 72.991699 69.0 83.012398 19.0 85.028 75.0 87.007103 23.0 89.023003 999.0 91.797302 10.0 95.012299 30.0 101.023003 356.0 113.023003 265.0 119.0336 392.0 131.033707 31.0 135.043793 118.0 136.047302 22.0 143.033997 22.0 149.044205 28.0 161.0233 41.0 161.0439 29.0 179.034302 31.0 179.054993 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335218 PEPMASS=497.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335218 SCANS=13679 54.063 15.0 68.008102 14.0 73.029099 22.0 83.154701 16.0 87.008797 19.0 89.533699 15.0 92.636299 16.0 93.034401 107.0 111.045403 18.0 133.029495 79.0 134.037598 42.0 135.045197 999.0 137.024307 64.0 161.024307 226.0 179.035004 547.0 182.332108 19.0 274.738403 18.0 335.077301 485.0 337.075592 20.0 341.088593 22.0 404.566711 19.0 497.131012 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335219 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_63RM_BESC-845-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run750:scan:1930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335219 SCANS=13680 71.013802 31.0 73.029404 17.0 85.029503 12.0 89.024399 23.0 101.024498 60.0 113.024498 35.0 125.024498 10.0 159.029907 13.0 161.045593 62.0 202.078796 60.0 281.043213 29.0 293.088013 24.0 311.150085 78.0 443.165588 15.0 443.192291 999.0 453.176605 11.0 489.138306 10.0 489.197998 108.0 489.270294 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335220 PEPMASS=527.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl beta-D-glucopyranoside (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335220 SCANS=13681 53.473202 22.0 53.476002 44.0 55.017899 72.0 57.0336 42.0 59.0098 23.0 59.012901 816.0 71.0131 466.0 72.9925 37.0 73.028702 211.0 81.034302 10.0 83.013298 108.0 85.028999 261.0 85.033897 19.0 87.007797 22.0 89.018501 15.0 89.024002 333.0 95.013603 42.0 97.029099 18.0 99.008598 67.0 101.017303 21.0 101.019096 15.0 101.024101 804.0 101.030998 18.0 101.033997 15.0 113.0243 320.0 119.034897 129.0 125.024696 21.0 129.018707 11.0 141.621002 12.0 143.035294 52.0 159.029907 31.0 161.045395 179.0 176.401398 11.0 179.056 51.0 190.025803 11.0 227.166702 11.0 263.076385 11.0 319.212585 583.0 350.042297 12.0 366.35199 12.0 384.431213 12.0 442.024109 12.0 481.265106 999.0 481.321991 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335221 PEPMASS=825.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 632.3853 Da; putative annotation: N/A; putative formula: C27H52N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335221 SCANS=13682 57.952202 15.0 59.013599 143.0 61.922401 16.0 61.9883 163.0 71.014099 167.0 71.491402 18.0 71.963898 289.0 71.968201 42.0 72.993103 158.0 73.029701 19.0 74.575401 19.0 75.008904 127.0 79.053101 20.0 84.085999 17.0 85.029602 233.0 86.032799 14.0 87.008797 28.0 89.0242 18.0 95.014 32.0 99.008904 68.0 101.024597 25.0 103.003799 40.0 112.986 21.0 113.024597 427.0 114.027802 90.0 115.028702 20.0 117.019699 29.0 129.019501 18.0 129.976303 20.0 131.035294 18.0 146.966202 24.0 175.025208 106.0 187.861404 19.0 193.035797 273.0 194.039505 94.0 195.041107 41.0 235.048004 21.0 289.058014 34.0 307.034088 19.0 351.057587 463.0 352.061401 327.0 352.101288 19.0 353.061493 226.0 634.896118 18.0 694.217529 18.0 824.420715 36.0 825.419678 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335222 PEPMASS=519.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 204.0632 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096906_n:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335222 SCANS=13683 57.032902 20.0 59.012402 447.0 71.012398 296.0 72.991501 10.0 73.028 94.0 83.012199 38.0 85.028 117.0 87.007301 41.0 89.022903 177.0 95.012398 39.0 97.027802 18.0 99.007103 22.0 101.023003 238.0 106.040802 14.0 112.015099 12.0 113.023003 234.0 119.0336 77.0 124.014999 20.0 125.023003 40.0 143.033707 41.0 147.080093 47.0 149.059601 147.0 163.074997 24.0 187.096802 13.0 191.107193 13.0 279.139008 16.0 297.149689 254.0 315.160309 999.0 385.164886 12.0 459.202698 612.0 477.213013 653.0 519.224304 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335223 PEPMASS=315.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 164.0487 Da; putative annotation: N/A; putative formula: C10H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G9_252:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335223 SCANS=13684 55.018002 20.0 57.0336 12.0 59.012901 271.0 71.0131 176.0 73.028702 55.0 83.013199 29.0 85.0289 75.0 87.0084 10.0 89.023903 99.0 95.013397 11.0 99.008598 22.0 101.024101 288.0 113.0243 80.0 119.034798 45.0 131.034805 13.0 133.050507 232.0 143.034607 11.0 153.056503 15.0 159.029404 10.0 161.045502 82.0 179.056503 11.0 181.051895 12.0 193.071594 40.0 295.103394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335224 PEPMASS=1007.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 20-((6-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside (delta mass: 46.0205 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8477:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335224 SCANS=13685 71.0168 26.0 83.013901 17.0 85.030998 52.0 89.0261 19.0 95.013702 16.0 97.028999 11.0 99.008202 28.0 101.024803 191.0 111.011299 15.0 111.046898 16.0 113.025398 198.0 119.036201 55.0 125.0243 82.0 131.035004 17.0 143.035995 101.0 144.044296 11.0 149.044495 12.0 155.037292 13.0 159.029999 56.0 161.045898 520.0 179.056107 225.0 185.046005 10.0 221.067307 125.0 233.063507 14.0 245.068298 45.0 263.076294 167.0 264.081512 16.0 305.092285 15.0 323.098999 252.0 324.104614 13.0 333.245911 39.0 477.322815 35.0 637.398682 50.0 638.39917 18.0 639.344788 18.0 799.452087 153.0 800.452026 56.0 961.50238 999.0 962.505371 310.0 963.512573 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335225 PEPMASS=426.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 85.8778 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335225 SCANS=13686 71.012604 344.0 72.991898 41.0 73.028397 19.0 75.0075 28.0 84.007896 104.0 85.028297 32.0 86.023499 21.0 87.007599 67.0 89.0233 999.0 90.026703 59.0 97.028198 24.0 101.0233 356.0 102.026703 27.0 113.023399 279.0 114.026802 12.0 118.965103 46.0 119.033897 484.0 120.037201 39.0 129.018494 28.0 131.033905 60.0 131.081802 20.0 143.034103 90.0 146.960007 26.0 149.044907 55.0 159.029404 10.0 161.044907 141.0 161.057205 10.0 173.103607 45.0 174.955307 181.0 179.055496 380.0 180.058502 43.0 184.001404 19.0 195.050598 222.0 221.066803 100.0 222.070099 10.0 341.109314 207.0 342.113586 69.0 343.121185 26.0 379.093811 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335226 PEPMASS=437.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 95.9972 Da; putative annotation: N/A; putative formula: C3N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335226 SCANS=13687 56.816101 24.0 57.9147 23.0 59.013599 104.0 60.520302 23.0 64.341103 25.0 71.013901 117.0 78.9589 694.0 83.020699 32.0 89.024498 125.0 93.640999 25.0 94.990097 999.0 101.024498 70.0 113.0243 42.0 119.035004 62.0 131.630493 27.0 143.035507 30.0 161.044601 37.0 171.503601 32.0 179.056107 259.0 192.558395 24.0 221.066101 113.0 238.546402 25.0 249.841202 29.0 298.763214 29.0 309.590912 31.0 309.6362 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335227 PEPMASS=1463.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1288.4387 Da; putative annotation: N/A; putative formula: C92H56N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335227 SCANS=13688 59.014 119.0 69.034798 56.0 71.014099 482.0 71.019096 26.0 72.993401 38.0 73.029701 174.0 79.019203 21.0 81.035103 54.0 83.014297 72.0 85.0298 428.0 85.036003 25.0 87.009102 319.0 95.014297 51.0 97.029701 162.0 99.009102 51.0 101.024803 157.0 103.040604 24.0 111.009003 36.0 113.024902 999.0 113.040199 24.0 115.003998 50.0 125.025002 193.0 127.041 44.0 131.035706 99.0 135.528793 21.0 143.035599 57.0 155.035797 254.0 157.014694 175.0 161.046494 100.0 173.046707 147.0 175.025497 243.0 203.056198 131.0 215.057602 40.0 221.069504 31.0 275.078613 58.0 335.098999 85.0 361.116302 54.0 377.10849 21.0 391.125488 60.0 465.12619 49.0 479.140503 27.0 497.152191 25.0 521.15448 31.0 539.164124 203.0 743.227112 177.0 761.23938 70.0 919.253479 31.0 921.315674 122.0 923.296387 80.0 1125.367676 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335228 PEPMASS=531.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 321.0894 Da; putative annotation: N/A; putative formula: C12H21NO5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S1_W1:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335228 SCANS=13689 123.032303 214.0 131.072296 32.0 138.020996 32.0 139.027496 65.0 156.106003 103.0 183.069595 37.0 184.080505 150.0 192.106003 716.0 210.1147 999.0 216.100601 203.0 231.083405 210.0 254.104004 396.0 254.161697 132.0 271.04599 45.0 325.137085 99.0 332.132904 50.0 356.251312 52.0 358.17981 756.0 531.304077 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335229 PEPMASS=367.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 174.0013 Da; putative annotation: N/A; putative formula: C5H7N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:9142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335229 SCANS=13690 50.748699 12.0 57.033199 36.0 59.012299 517.0 71.012398 152.0 72.9916 196.0 73.027802 61.0 75.007202 80.0 82.657097 13.0 84.020103 12.0 84.349197 14.0 85.027901 490.0 87.007301 48.0 88.854103 12.0 89.022598 118.0 94.209 13.0 95.012199 153.0 96.958504 15.0 99.007004 134.0 101.022697 64.0 102.025002 12.0 103.001999 145.0 111.007896 16.0 113.022697 999.0 115.002197 31.0 117.017197 61.0 118.967903 14.0 121.027702 736.0 129.0177 46.0 131.032898 92.0 133.012894 43.0 141.015305 93.0 147.116104 980.0 157.013 40.0 163.024094 17.0 175.022903 178.0 189.881805 13.0 191.106506 51.0 193.033493 853.0 193.084595 22.0 202.9646 25.0 202.986496 77.0 203.031906 356.0 217.001907 56.0 222.110703 25.0 285.0737 18.0 367.209412 88.0 367.356995 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335230 PEPMASS=417.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 76.0169 Da; putative annotation: N/A; putative formula: C3N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098359_n:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335230 SCANS=13691 59.012402 161.0 62.799702 48.0 67.005203 52.0 71.012398 246.0 72.9916 115.0 73.028 227.0 73.925301 63.0 75.007401 999.0 78.957603 171.0 85.028 77.0 87.007599 77.0 87.661598 54.0 89.023102 376.0 96.958801 713.0 96.9683 79.0 97.028 103.0 101.023201 317.0 113.023102 180.0 115.038696 78.0 119.033997 119.0 126.903999 229.0 143.033997 86.0 161.044693 408.0 179.055298 190.0 216.909302 83.0 221.065994 320.0 254.914993 86.0 260.882111 178.0 263.078094 73.0 278.251587 77.0 280.934296 174.0 296.92749 119.0 296.992615 65.0 297.082001 278.0 362.829803 88.0 374.856415 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335231 PEPMASS=535.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C19H15N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:5828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335231 SCANS=13692 59.012798 46.0 59.013199 59.0 59.013699 52.0 71.011703 53.0 71.012299 181.0 71.012802 331.0 71.013397 464.0 71.014 394.0 71.014503 233.0 71.015099 85.0 72.991302 123.0 72.991898 264.0 72.9925 413.0 72.993103 407.0 72.993599 258.0 72.994202 118.0 85.027603 104.0 85.028297 211.0 85.029099 324.0 85.0298 315.0 85.030602 200.0 85.031303 94.0 89.023804 49.0 89.024597 56.0 89.025398 44.0 101.022598 62.0 101.023598 110.0 101.024498 125.0 101.025497 62.0 103.001198 51.0 103.002197 104.0 103.003197 158.0 103.004204 145.0 103.005203 87.0 113.021698 109.0 113.022903 219.0 113.024002 336.0 113.0252 330.0 113.026299 208.0 113.027397 95.0 131.035507 42.0 193.025497 43.0 193.028107 194.0 193.030594 509.0 193.033203 848.0 193.035706 999.0 193.0383 721.0 193.040802 400.0 193.043396 131.0 193.045898 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335232 PEPMASS=706.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 203.0789 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335232 SCANS=13693 55.0187 26.0 58.029301 24.0 59.013599 55.0 71.013702 84.0 73.029404 65.0 83.013702 170.0 85.029297 36.0 86.024498 13.0 89.0243 77.0 95.013802 31.0 97.029297 58.0 101.0243 176.0 113.024399 426.0 115.040001 17.0 119.035004 15.0 125.024597 10.0 131.034897 10.0 140.035294 159.0 142.050903 999.0 143.034897 41.0 161.045502 292.0 179.056 114.0 202.072098 551.0 364.125885 10.0 382.135315 40.0 406.137207 21.0 586.199524 29.0 628.206604 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335233 PEPMASS=385.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 173.106 Da; putative annotation: N/A; putative formula: C9H11N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VAX3T2:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335233 SCANS=13694 79.9589 16.0 112.985497 184.0 124.0065 30.0 132.0448 42.0 136.911102 21.0 197.0457 51.0 212.002197 999.0 213.005402 53.0 317.083496 65.0 385.193115 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335234 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 200.1048 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335234 SCANS=13695 61.560501 32.0 71.0131 659.0 72.113098 31.0 73.028702 230.0 75.920097 32.0 83.012901 104.0 83.069603 34.0 85.028702 333.0 89.023598 351.0 92.6539 31.0 99.0084 53.0 101.023598 782.0 103.813904 38.0 105.830704 34.0 113.023399 433.0 119.034103 146.0 130.425095 30.0 131.033401 35.0 138.031296 76.0 143.034302 40.0 153.054703 54.0 159.028595 111.0 161.044403 464.0 173.544205 392.0 179.056 36.0 181.087204 39.0 317.159302 219.0 361.100006 44.0 361.148895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335235 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 258.1107 Da; putative annotation: N/A; putative formula: C12H18O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:6132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335235 SCANS=13696 56.152401 27.0 69.005402 225.0 69.009399 49.0 69.034401 29.0 81.821602 31.0 103.920601 38.0 121.029701 73.0 123.044899 234.0 136.052597 38.0 137.024002 188.0 137.060593 49.0 139.039093 35.0 151.039902 999.0 151.092697 31.0 152.047806 351.0 160.495407 30.0 180.042801 44.0 191.129105 31.0 195.0298 295.0 196.037704 328.0 197.0448 35.0 205.087204 40.0 240.3862 36.0 247.097305 67.0 254.166 37.0 263.130096 49.0 265.108704 35.0 358.091187 163.0 427.159912 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335236 PEPMASS=1451.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 1272.614 Da; putative annotation: N/A; putative formula: C62H96O27) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335236 SCANS=13697 50.984299 150.0 59.012199 999.0 65.041801 156.0 66.781998 165.0 66.873497 161.0 71.012398 762.0 85.028297 284.0 89.023102 463.0 99.007004 185.0 101.023102 622.0 113.023102 522.0 131.033997 338.0 143.033798 418.0 161.044601 486.0 162.9711 198.0 164.2043 200.0 172.951294 222.0 179.056305 190.0 200.289902 203.0 205.070999 277.0 221.0672 299.0 437.266907 225.0 651.205627 212.0 898.356506 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335237 PEPMASS=349.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 156.0511 Da; putative annotation: N/A; putative formula: C2H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335237 SCANS=13698 85.028099 19.0 93.033203 12.0 96.958801 18.0 133.028 87.0 134.036102 303.0 137.023499 26.0 149.059906 60.0 155.033798 17.0 160.015701 63.0 175.039001 51.0 177.018799 80.0 178.026306 70.0 193.049805 999.0 293.765991 11.0 334.069397 108.0 349.093109 101.0 349.131592 19.0 349.1875 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335238 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 181.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S040:scan:10281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335238 SCANS=13699 113.026802 68.0 132.049606 26.0 134.059097 105.0 135.056702 15.0 138.034103 23.0 175.024597 52.0 178.051193 999.0 179.049805 97.0 183.065002 18.0 188.0979 36.0 189.117493 27.0 195.051193 18.0 353.086914 37.0 354.081207 37.0 355.0672 73.0 355.151794 55.0 357.08609 104.0 357.107086 357.0 357.128601 80.0 357.305786 49.0 358.088715 104.0 358.120789 49.0 359.074585 37.0 359.090607 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335239 PEPMASS=492.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 329.1929 Da; putative annotation: N/A; putative formula: C19H27N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B5:scan:5312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335239 SCANS=13700 54.807701 259.0 57.034901 84.0 59.014099 846.0 69.034897 75.0 71.014099 954.0 72.9935 59.0 73.029701 145.0 78.919098 163.0 78.959396 316.0 80.917099 129.0 80.965599 63.0 83.014503 90.0 85.0298 223.0 87.009102 177.0 87.045403 124.0 89.024696 408.0 96.970398 106.0 101.024803 530.0 103.040703 84.0 111.009201 227.0 113.024803 284.0 129.019897 253.0 131.035507 362.0 145.051193 337.0 173.046295 376.0 197.155396 999.0 205.072495 608.0 215.165894 372.0 247.083603 88.0 329.200195 60.0 347.208191 377.0 449.261597 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335240 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 311.9646 Da; putative annotation: N/A; putative formula: C8H13N2OPS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335240 SCANS=13701 55.017502 56.0 57.033199 173.0 59.012402 558.0 61.987 113.0 71.012398 400.0 72.9916 255.0 73.028099 67.0 75.007301 384.0 76.968498 139.0 78.957497 904.0 80.963699 88.0 83.012299 44.0 84.044197 87.0 85.028 898.0 87.007202 161.0 89.022903 169.0 94.979103 261.0 95.012398 193.0 96.958603 85.0 99.007301 197.0 101.023201 91.0 103.002296 144.0 112.984299 109.0 113.023003 999.0 114.026497 51.0 115.002296 77.0 117.018097 98.0 129.018005 80.0 131.033798 46.0 146.0811 121.0 154.946503 55.0 162.021896 221.0 175.023697 118.0 179.1073 55.0 184.876099 46.0 191.106995 74.0 193.0345 218.0 202.886002 49.0 220.853104 82.0 222.849701 71.0 245.154602 110.0 277.122711 45.0 297.185486 69.0 299.201691 784.0 300.204987 187.0 311.168396 342.0 312.172302 54.0 325.182007 165.0 343.190613 517.0 344.193512 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335241 PEPMASS=947.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 756.1904 Da; putative annotation: N/A; putative formula: C36H36O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:6280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335241 SCANS=13702 72.991501 20.0 85.027802 132.0 101.022797 12.0 111.007301 999.0 129.017807 71.0 135.044098 13.0 151.002502 12.0 154.997192 207.0 173.007904 672.0 179.0336 36.0 191.0186 279.0 299.019897 50.0 300.027405 60.0 301.034912 56.0 353.054688 13.0 609.146973 38.0 639.136719 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335242 PEPMASS=303.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 82.0037 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335242 SCANS=13703 50.825001 47.0 55.017399 68.0 56.3237 55.0 57.033001 124.0 58.486599 50.0 59.012402 83.0 59.755901 50.0 60.577499 50.0 60.884201 55.0 65.841599 57.0 71.012497 74.0 75.007202 976.0 77.197098 59.0 85.028 769.0 90.731598 63.0 91.793999 61.0 95.012604 77.0 113.023003 266.0 113.885399 81.0 126.7957 59.0 156.050003 62.0 171.769104 63.0 173.568893 55.0 203.054901 105.0 221.065994 999.0 250.778 70.0 271.317902 67.0 276.4935 67.0 291.357391 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335243 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335243 SCANS=13704 50.698101 71.0 54.963902 77.0 57.0331 83.0 59.0126 619.0 62.7146 71.0 71.012497 476.0 72.991699 146.0 75.007301 243.0 79.955902 75.0 85.028 736.0 87.007301 226.0 89.022903 272.0 95.012497 227.0 99.007301 301.0 103.002502 89.0 109.028099 98.0 113.023003 602.0 115.219803 81.0 117.018204 217.0 125.023003 426.0 129.018005 108.0 136.748398 101.0 137.022903 114.0 138.223999 78.0 139.075104 999.0 179.671097 75.0 191.070999 290.0 198.392303 90.0 220.036194 122.0 235.061295 668.0 235.097504 370.0 269.406586 79.0 310.328888 98.0 315.019806 106.0 315.053986 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335244 PEPMASS=931.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 508.137 Da; putative annotation: N/A; putative formula: C32H22N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335244 SCANS=13705 83.051598 362.0 93.036797 49.0 107.0578 50.0 107.908897 32.0 109.027901 130.0 111.045403 429.0 121.026901 94.0 123.045197 593.0 124.323196 28.0 129.052002 91.0 137.024002 348.0 141.741898 36.0 155.032501 999.0 161.052597 42.0 169.051407 54.0 187.055496 29.0 198.045593 60.0 203.059494 166.0 213.046997 72.0 214.072006 34.0 231.069702 87.0 231.110992 27.0 233.114197 50.0 257.068115 77.0 268.099792 61.0 317.084412 39.0 395.174896 52.0 405.123199 242.0 405.161804 61.0 423.129486 230.0 447.142395 38.0 465.14151 952.0 469.341003 87.0 507.134613 43.0 511.204987 63.0 565.971497 41.0 783.014587 40.0 929.400696 37.0 930.459412 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335245 PEPMASS=620.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 79.9682 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_G8_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335245 SCANS=13706 54.423 15.0 58.232601 17.0 70.742599 16.0 78.957703 999.0 96.968399 147.0 105.6679 19.0 134.046204 187.0 135.829102 22.0 141.863693 19.0 144.748001 19.0 150.979507 27.0 158.924606 851.0 174.979599 324.0 176.935501 100.0 181.453796 22.0 192.990799 52.0 196.197998 23.0 214.014297 33.0 215.131195 23.0 254.9478 86.0 272.957886 329.0 290.969299 45.0 312.93219 23.0 328.046906 82.0 352.924713 42.0 408.012787 221.0 424.195312 23.0 484.967804 30.0 531.287598 19.0 540.057922 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335246 PEPMASS=477.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 136.0883 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335246 SCANS=13707 54.325802 80.0 59.013901 511.0 68.995598 100.0 71.013802 385.0 73.029602 245.0 73.782799 70.0 74.303101 84.0 77.996498 87.0 85.029503 133.0 85.246101 76.0 87.045097 184.0 89.024498 109.0 89.779701 84.0 91.462601 230.0 101.024498 199.0 103.759201 79.0 113.024002 115.0 117.033997 119.0 119.035896 93.0 135.065903 154.0 135.081802 130.0 139.040207 286.0 153.092194 999.0 163.317703 87.0 169.051407 212.0 288.812988 121.0 297.121307 307.0 397.979706 106.0 455.839813 123.0 471.366211 108.0 477.200104 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335247 PEPMASS=507.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 270.1452 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335247 SCANS=13708 57.0345 19.0 57.889198 16.0 59.013901 603.0 65.002296 19.0 65.143501 15.0 68.995796 153.0 71.013901 220.0 73.029404 90.0 75.004501 42.0 75.008797 999.0 75.012199 17.0 79.751701 17.0 83.013901 50.0 85.029503 76.0 85.839996 20.0 89.024399 78.0 89.842697 21.0 91.462997 64.0 94.6092 21.0 101.0243 75.0 112.985397 60.0 113.024399 35.0 117.019203 26.0 119.035004 26.0 130.632507 21.0 134.037598 55.0 146.037399 99.0 149.060699 30.0 150.871002 19.0 164.047897 52.0 179.071304 57.0 181.086899 23.0 182.280594 24.0 198.1409 21.0 219.050903 130.0 225.112 23.0 227.035294 29.0 227.128906 38.0 234.180893 22.0 237.061493 596.0 269.140594 27.0 279.072113 316.0 287.150299 87.0 302.03479 31.0 305.96109 25.0 329.123413 28.0 429.175415 22.0 447.186615 30.0 489.196594 63.0 507.2099 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335248 PEPMASS=228.619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 46.5364 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-GM_n:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335248 SCANS=13709 85.028603 10.0 89.023598 49.0 90.0271 29.0 101.023598 66.0 102.027 53.0 119.033798 12.0 120.0373 17.0 163.060394 15.0 164.064102 51.0 165.065002 22.0 181.071198 308.0 181.089493 12.0 182.0746 999.0 183.075607 477.0 212.323196 23.0 212.349792 27.0 228.032806 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335249 PEPMASS=643.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.8511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:3198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335249 SCANS=13710 59.012402 891.0 66.209198 878.0 71.012398 435.0 78.917397 87.0 78.957603 543.0 84.989502 373.0 89.022903 578.0 90.363602 87.0 97.7155 154.0 101.023003 362.0 108.403198 78.0 113.022797 106.0 114.344398 93.0 119.0336 150.0 148.675903 82.0 151.111893 106.0 152.994293 597.0 176.139801 82.0 179.055801 152.0 181.086594 665.0 184.855194 82.0 241.217194 108.0 253.217407 142.0 254.018005 82.0 255.231995 467.0 259.994904 80.0 279.2323 466.0 280.237396 89.0 281.247986 640.0 282.252808 87.0 283.263306 889.0 284.267303 143.0 301.2164 103.0 303.232208 467.0 304.236389 142.0 305.215302 106.0 305.250702 104.0 306.252197 115.0 331.266815 100.0 339.201202 518.0 341.108307 999.0 342.111511 96.0 345.229706 92.0 358.92749 85.0 387.294891 109.0 480.311798 137.0 481.411987 87.0 481.447113 505.0 607.452393 96.0 643.410828 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335250 PEPMASS=587.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 84.0244 Da; putative annotation: N/A; putative formula: C3H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_15_HILICneg:scan:14244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335250 SCANS=13711 43.267899 143.0 59.014099 591.0 71.014198 415.0 73.029404 188.0 85.030602 175.0 89.024696 332.0 94.8564 125.0 99.727402 142.0 101.025101 307.0 105.588699 124.0 113.024399 999.0 115.327599 121.0 119.036201 162.0 143.034897 213.0 161.0457 890.0 179.0569 275.0 219.0215 130.0 221.066498 334.0 372.327911 157.0 383.115997 681.0 425.131805 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335251 PEPMASS=498.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 171.127 Da; putative annotation: N/A; putative formula: C9H17NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335251 SCANS=13712 57.0331 26.0 83.043999 13.0 83.048897 223.0 83.053802 14.0 109.028198 72.0 121.028297 301.0 147.032196 14.0 147.044098 245.0 170.117905 807.0 171.121399 18.0 178.123199 39.0 179.070602 141.0 196.133804 159.0 205.086594 698.0 206.090393 18.0 217.087097 12.0 318.171112 127.0 327.124115 999.0 328.128204 57.0 498.250305 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335252 PEPMASS=697.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 492.1375 Da; putative annotation: N/A; putative formula: C35H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8315:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335252 SCANS=13713 74.843201 13.0 86.946602 12.0 87.008499 17.0 121.028 169.0 135.044601 41.0 141.018295 49.0 161.020004 23.0 163.035202 26.0 175.009796 17.0 180.536301 17.0 190.024506 57.0 191.038696 11.0 205.050797 999.0 206.757904 10.0 209.555695 19.0 223.061005 98.0 249.080002 24.0 297.526794 15.0 323.095093 57.0 367.102997 61.0 445.139893 18.0 517.098572 22.0 529.151001 14.0 651.194397 130.0 651.258484 13.0 652.16803 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335253 PEPMASS=557.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309370 Pumiloside (delta mass: 46.0188 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_RE8_01_8494:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335253 SCANS=13714 174.960403 79.0 183.054596 154.0 240.737198 101.0 246.416107 93.0 248.330307 77.0 249.105499 63.0 253.580307 59.0 279.076202 404.0 303.036194 75.0 328.898987 57.0 460.79129 65.0 511.174713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335254 PEPMASS=150.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 23.9993 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:21:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335254 SCANS=13715 75.270798 12.0 83.025803 20.0 94.0308 75.0 106.422203 13.0 107.038002 103.0 108.021698 314.0 108.046799 596.0 108.058296 53.0 109.006104 15.0 109.0504 17.0 120.046402 57.0 122.025703 26.0 122.062103 135.0 126.0317 190.0 131.0383 31.0 132.046494 68.0 133.016098 999.0 134.019897 15.0 150.041794 560.0 150.055801 624.0 150.505295 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335255 PEPMASS=413.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 116.1211 Da; putative annotation: N/A; putative formula: C3H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089763:M1:scan:3437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335255 SCANS=13716 54.867298 24.0 54.938801 23.0 55.2589 22.0 61.987499 36.0 69.682297 31.0 79.956703 100.0 87.3395 26.0 92.927803 35.0 93.908302 26.0 96.959396 159.0 98.955597 39.0 99.925301 39.0 102.055298 34.0 127.870102 82.0 140.467499 29.0 159.860397 29.0 163.111801 36.0 167.002502 45.0 170.884598 88.0 177.128494 557.0 178.132202 36.0 191.107895 999.0 192.111801 45.0 193.123199 90.0 203.107895 330.0 207.102997 104.0 216.723602 33.0 241.038696 63.0 258.437988 29.0 265.14801 174.0 265.196198 35.0 268.082489 34.0 272.2854 36.0 293.180115 193.0 293.397095 31.0 297.153198 280.0 298.157593 70.0 299.153809 67.0 309.153503 114.0 333.188385 61.0 345.1297 41.0 346.133789 33.0 353.202087 154.0 381.244385 683.0 382.247314 102.0 412.21109 77.0 412.265289 66.0 413.107697 42.0 413.2229 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335256 PEPMASS=743.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 400.1525 Da; putative annotation: N/A; putative formula: C22H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097072_n:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335256 SCANS=13717 59.012501 999.0 62.593399 135.0 71.012398 540.0 72.991798 184.0 89.022797 698.0 101.023003 525.0 110.264503 165.0 113.0233 588.0 119.0336 434.0 138.847305 186.0 141.091797 189.0 157.0858 212.0 181.049896 526.0 182.054001 176.0 203.091507 203.0 243.162704 183.0 323.289398 211.0 417.155487 334.0 418.161194 495.0 547.541382 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335257 PEPMASS=683.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 534.4747 Da; putative annotation: N/A; putative formula: C29H58N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:5555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335257 SCANS=13718 59.0126 892.0 71.012497 545.0 73.028198 115.0 74.023499 483.0 78.957802 262.0 80.963898 92.0 83.012497 124.0 85.028099 105.0 87.055 313.0 89.023102 601.0 97.028198 90.0 99.055 474.0 101.023102 537.0 104.034103 255.0 112.039001 158.0 113.023003 297.0 113.0345 301.0 117.065697 291.0 119.033302 138.0 129.065796 90.0 131.0448 407.0 136.039307 84.0 141.065704 155.0 154.049393 418.0 161.044205 179.0 166.049606 81.0 179.054794 149.0 216.160202 209.0 241.216293 96.0 255.2314 118.0 271.226501 171.0 306.242615 138.0 323.268005 93.0 324.253204 218.0 335.269196 97.0 337.28479 106.0 349.284698 312.0 350.235504 370.0 351.238586 155.0 364.249786 77.0 366.253113 80.0 367.257996 186.0 381.273987 999.0 382.278687 171.0 397.268311 238.0 399.283691 84.0 411.284698 779.0 412.287201 110.0 436.37851 297.0 683.503784 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335258 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 98.0833 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D4:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335258 SCANS=13719 54.117901 13.0 57.714298 12.0 67.524399 14.0 67.622803 12.0 68.995796 118.0 71.013702 30.0 78.959099 999.0 80.965302 29.0 84.854401 13.0 88.040001 21.0 89.0242 103.0 92.927902 245.0 92.932503 15.0 94.925102 406.0 96.922203 75.0 96.969597 982.0 101.024696 19.0 112.985603 128.0 124.007401 70.0 127.051804 21.0 135.031204 186.0 138.980606 34.0 145.061996 123.0 145.098495 25.0 146.982498 17.0 147.082001 16.0 154.914993 17.0 168.691299 13.0 176.0009 14.0 183.914703 13.0 197.621704 14.0 236.865494 57.0 241.011398 28.0 245.045807 16.0 257.863586 14.0 259.022491 258.0 260.891998 61.0 267.073486 144.0 278.858612 34.0 280.854706 20.0 338.819397 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335259 PEPMASS=373.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 152.0735 Da; putative annotation: N/A; putative formula: C11H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335259 SCANS=13720 51.375099 47.0 69.033699 256.0 71.049202 415.0 91.021103 112.0 105.222397 49.0 108.060501 58.0 121.028503 282.0 125.909401 58.0 134.036697 113.0 149.096695 120.0 168.052994 62.0 177.091599 225.0 184.924805 57.0 192.989502 80.0 196.055099 65.0 216.990494 68.0 221.081497 999.0 228.9888 617.0 242.987198 110.0 248.995499 609.0 264.989502 69.0 266.985687 416.0 269.001587 250.0 271.207214 180.0 292.983612 98.0 303.150391 131.0 304.983093 129.0 305.213898 75.0 312.992096 110.0 315.196198 626.0 332.981293 250.0 337.179413 192.0 352.979889 276.0 357.015686 86.0 372.98941 135.0 373.156097 236.0 373.240601 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335260 PEPMASS=828.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 649.5212 Da; putative annotation: N/A; putative formula: C38H71N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:11172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335260 SCANS=13721 59.012402 238.0 66.173401 45.0 66.495003 43.0 71.012398 219.0 71.162804 71.0 71.168404 150.0 71.171898 108.0 78.957497 58.0 82.3964 52.0 87.007202 54.0 89.023003 589.0 92.075302 50.0 101.023003 257.0 113.023102 218.0 119.033699 406.0 143.033905 110.0 152.994507 112.0 161.044098 68.0 179.054901 294.0 279.233704 101.0 325.311707 142.0 327.020813 67.0 355.322815 104.0 410.364594 999.0 415.225891 150.0 461.304596 419.0 468.622406 45.0 479.316895 106.0 486.754486 55.0 648.59552 70.0 666.604614 93.0 683.05542 50.0 741.544983 975.0 759.894775 48.0 774.617615 51.0 828.668274 917.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335261 PEPMASS=541.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 372.1221 Da; putative annotation: N/A; putative formula: C21H16N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094682:HZ-NEG:scan:14170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335261 SCANS=13722 52.4053 40.0 54.920502 42.0 61.987 199.0 71.012604 125.0 80.291496 57.0 85.028198 86.0 92.926903 52.0 94.924103 62.0 95.013199 52.0 96.9589 65.0 101.023399 124.0 102.955704 154.0 107.012604 184.0 110.974503 68.0 111.0075 97.0 112.984398 109.0 113.0233 118.0 114.581802 45.0 123.007401 283.0 123.044098 61.0 125.0233 489.0 139.002594 99.0 140.010605 75.0 151.002594 312.0 164.926605 55.0 167.033905 169.0 168.005203 171.0 169.013306 677.0 170.016296 70.0 174.955704 88.0 208.638 52.0 227.071594 337.0 228.0737 57.0 276.920197 73.0 311.078094 124.0 313.057404 999.0 314.060211 140.0 375.133606 59.0 541.13739 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335262 PEPMASS=180.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 19.8139 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335262 SCANS=13723 59.013 33.0 60.5247 11.0 67.856003 11.0 71.013199 109.0 73.0289 73.0 77.154404 14.0 78.964996 21.0 80.980103 16.0 83.013397 15.0 85.028702 31.0 87.008202 33.0 87.410698 16.0 88.850601 12.0 96.958 59.0 96.975899 41.0 98.971497 111.0 100.668503 14.0 101.024002 119.0 103.504799 15.0 113.0242 38.0 116.954597 18.0 122.969299 96.0 156.580505 14.0 159.0298 35.0 160.934402 176.0 161.045395 358.0 179.0569 19.0 180.8591 999.0 180.892502 15.0 180.940002 37.0 181.051804 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335263 PEPMASS=403.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 224.8639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335263 SCANS=13724 59.012402 894.0 60.015701 23.0 61.9869 560.0 66.183899 62.0 71.012299 115.0 86.023598 47.0 89.022797 296.0 90.026299 52.0 91.0271 50.0 101.022903 93.0 102.026199 27.0 113.023201 73.0 114.026604 24.0 119.033401 108.0 120.036903 26.0 121.028503 228.0 121.037697 44.0 123.043701 232.0 143.033997 47.0 161.044693 57.0 162.047806 35.0 163.049301 34.0 179.055496 222.0 180.058502 128.0 181.059494 162.0 182.063507 42.0 245.190201 26.0 267.2323 30.0 279.232086 166.0 280.237213 31.0 281.247803 103.0 282.240906 102.0 283.265015 179.0 299.200714 35.0 312.253601 64.0 321.210297 25.0 341.108185 166.0 342.111206 198.0 343.112793 999.0 344.115692 523.0 359.259491 24.0 368.317688 24.0 403.195404 27.0 403.246307 118.0 403.322205 113.0 403.356689 111.0 404.149292 29.0 404.253387 23.0 404.326599 26.0 404.361298 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335264 PEPMASS=357.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 164.0808 Da; putative annotation: N/A; putative formula: C6H8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335264 SCANS=13725 55.018002 77.0 57.033798 135.0 58.005001 29.0 59.010201 33.0 59.013 823.0 63.023201 79.0 65.002502 553.0 66.005997 25.0 67.018097 78.0 68.997398 21.0 71.013199 708.0 72.9925 344.0 73.028801 79.0 75.008202 223.0 79.956802 41.0 83.013298 24.0 85.0242 27.0 85.029099 689.0 85.034203 24.0 86.032097 29.0 87.0084 149.0 88.039902 26.0 89.024002 86.0 91.018501 856.0 92.022003 38.0 92.084702 37.0 95.013496 158.0 99.008499 241.0 103.003502 37.0 108.021797 159.0 109.029602 107.0 111.008904 85.0 113.024498 750.0 114.028099 34.0 115.0037 21.0 117.019302 29.0 123.008904 37.0 124.016701 93.0 129.019699 31.0 131.034897 23.0 137.060593 135.0 152.012207 30.0 159.044998 80.0 161.060898 331.0 175.024506 150.0 181.050705 999.0 181.087006 108.0 182.054596 117.0 193.035294 213.0 276.087494 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335265 PEPMASS=215.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 55.0876 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335265 SCANS=13726 36.9645 71.0 41.9963 142.0 44.995201 71.0 55.0173 142.0 57.9674 71.0 59.013199 354.0 61.9874 71.0 66.002899 71.0 71.052399 71.0 73.025299 142.0 77.034897 71.0 79.955902 142.0 80.959396 212.0 83.986603 142.0 85.024101 71.0 87.007896 142.0 89.038399 71.0 95.019699 71.0 96.004501 71.0 97.013802 142.0 99.0383 71.0 101.058296 71.0 104.045601 142.0 105.031303 71.0 107.013802 71.0 108.017899 71.0 109.023697 71.0 111.038902 142.0 112.009598 71.0 113.018799 71.0 113.996498 71.0 115.040298 71.0 116.917099 71.0 131.033997 212.0 132.041397 142.0 133.023499 71.0 135.037704 142.0 142.027695 71.0 154.993103 71.0 158.0224 71.0 159.036301 212.0 159.548996 142.0 160.039307 999.0 170.0186 71.0 171.0224 71.0 175.028397 212.0 181.112 71.0 187.011093 71.0 188.031097 142.0 215.054794 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335266 PEPMASS=455.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 195.9776 Da; putative annotation: N/A; putative formula: C4H5O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335266 SCANS=13727 59.012402 130.0 71.012299 103.0 72.9916 75.0 73.028099 55.0 78.957397 869.0 83.012604 72.0 85.027802 69.0 89.022903 77.0 96.958603 580.0 96.968002 507.0 100.039101 69.0 101.022797 87.0 101.054398 53.0 112.9842 70.0 113.023003 186.0 115.002502 59.0 132.978394 104.0 136.931305 69.0 138.927704 54.0 138.969406 188.0 138.978699 94.0 146.959793 586.0 148.956802 99.0 152.985199 110.0 157.012695 68.0 158.9776 90.0 162.979904 67.0 164.925797 273.0 166.923706 116.0 174.955002 999.0 180.990005 132.0 198.991501 165.0 202.940796 115.0 204.990097 119.0 216.921402 61.0 223.000595 236.0 241.0121 692.0 242.014603 55.0 248.923096 71.0 258.916199 63.0 259.022186 61.0 262.937714 68.0 268.883514 60.0 268.909607 53.0 278.914886 62.0 282.028992 222.0 300.040802 298.0 304.914886 56.0 362.327087 53.0 403.067505 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335267 PEPMASS=439.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 72.0105 Da; putative annotation: N/A; putative formula: C5N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335267 SCANS=13728 52.172901 39.0 57.0331 138.0 59.012501 599.0 61.483002 35.0 68.753601 37.0 71.012398 440.0 71.048897 63.0 72.5383 37.0 72.9916 190.0 73.028 62.0 75.007202 612.0 79.731003 40.0 81.637001 35.0 85.028 867.0 86.919998 43.0 87.007401 229.0 89.023102 139.0 95.012299 128.0 99.007301 310.0 103.002098 81.0 108.020302 49.0 113.023003 999.0 114.951202 42.0 115.002098 74.0 116.010101 50.0 117.017998 122.0 123.043404 57.0 127.038803 198.0 131.324203 40.0 135.044403 44.0 149.059799 129.0 175.0242 134.0 177.931503 42.0 195.010803 59.0 245.118195 133.0 263.092804 113.0 263.1297 260.0 303.073212 168.0 305.138885 176.0 309.234314 52.0 377.162994 59.0 403.42569 50.0 432.821198 52.0 439.115295 182.0 439.171112 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335268 PEPMASS=395.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of QUINIC ACID (delta mass: 203.9439 Da; putative annotation: N/A; putative formula: C3H4N4O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335268 SCANS=13729 59.012501 267.0 71.012299 124.0 72.9916 127.0 73.028099 54.0 75.007401 99.0 78.957497 50.0 79.956001 29.0 83.012299 32.0 85.028099 230.0 87.007202 108.0 89.023003 140.0 94.028198 50.0 95.012299 35.0 96.007599 29.0 96.958603 423.0 96.9683 73.0 99.007401 80.0 101.023102 83.0 103.002502 55.0 110.070602 33.0 111.007401 96.0 111.018402 27.0 113.022903 284.0 115.002296 99.0 117.017899 34.0 124.005699 67.0 124.014 149.0 129.017899 57.0 131.033493 76.0 138.031006 30.0 149.044296 149.0 153.028793 113.0 154.061096 53.0 155.045502 34.0 159.029205 28.0 161.044601 76.0 166.016998 36.0 167.020096 847.0 168.024399 60.0 173.008194 48.0 175.024399 60.0 179.055405 268.0 191.0186 54.0 191.055206 999.0 192.058304 70.0 193.034897 85.0 243.063095 32.0 249.097794 28.0 253.130798 55.0 373.037109 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335269 PEPMASS=745.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 135.9739 Da; putative annotation: N/A; putative formula: C5N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335269 SCANS=13730 53.0172 16.0 61.333599 16.0 62.041199 17.0 72.109497 20.0 85.028198 120.0 88.914497 19.0 91.468201 21.0 112.472298 19.0 128.942093 22.0 131.9776 23.0 151.002502 90.0 167.964096 19.0 178.998703 39.0 191.019806 49.0 191.057205 20.0 205.050095 26.0 212.491501 21.0 255.029999 101.0 271.02359 180.0 272.028992 41.0 300.027588 999.0 301.033905 431.0 302.038513 68.0 323.016815 127.0 324.019012 25.0 382.155304 23.0 609.146179 547.0 610.149414 133.0 628.225586 23.0 644.457275 26.0 653.115723 38.0 698.676819 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335270 PEPMASS=673.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.1787 Da; putative annotation: N/A; putative formula: C22H25N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep1:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335270 SCANS=13731 56.086899 135.0 58.022099 123.0 59.012798 238.0 61.987598 166.0 67.9217 149.0 69.883003 121.0 71.012802 257.0 72.513901 130.0 72.992203 205.0 78.508102 145.0 78.5271 131.0 78.644096 124.0 81.570396 131.0 83.535103 121.0 85.028603 264.0 86.121902 124.0 87.007698 302.0 89.023399 359.0 101.023697 169.0 113.023804 505.0 131.033997 186.0 133.013397 152.0 134.664902 130.0 138.393799 130.0 193.034698 999.0 195.0327 981.0 223.720398 185.0 225.917007 137.0 228.335007 172.0 244.085297 141.0 269.594513 129.0 303.362213 317.0 484.467102 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335271 PEPMASS=250.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335271 SCANS=13732 52.303398 102.0 53.904202 146.0 55.018398 144.0 58.850601 133.0 59.013199 419.0 71.013397 999.0 73.029198 162.0 79.556503 121.0 85.029099 378.0 88.040199 351.0 88.161903 111.0 89.0242 444.0 94.568604 120.0 101.024399 797.0 113.024498 335.0 119.034698 159.0 125.010101 134.0 143.035004 171.0 161.045898 506.0 205.995193 140.0 207.305405 127.0 240.063507 157.0 247.804794 122.0 250.094101 302.0 250.145294 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335272 PEPMASS=310.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 131.0324 Da; putative annotation: N/A; putative formula: C5H10NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335272 SCANS=13733 55.0186 121.0 59.018299 751.0 59.027401 424.0 59.063702 63.0 71.016502 999.0 73.033096 105.0 85.031197 415.0 89.022003 231.0 96.014099 80.0 101.022202 329.0 148.041794 298.0 149.033798 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335273 PEPMASS=382.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Oleoylglycine (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:6845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335273 SCANS=13734 61.986698 16.0 72.043999 14.0 74.0233 999.0 81.212601 11.0 91.799797 17.0 116.9272 39.0 118.0495 17.0 208.824799 11.0 230.027802 10.0 292.262787 40.0 294.280212 20.0 320.259186 198.0 320.294586 26.0 338.269806 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335274 PEPMASS=530.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 143.0365 Da; putative annotation: N/A; putative formula: C3H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335274 SCANS=13735 59.012501 914.0 71.012398 184.0 72.9916 36.0 73.028 14.0 83.012497 13.0 85.028099 34.0 87.007401 11.0 89.023003 337.0 91.798599 18.0 95.012199 14.0 101.023003 218.0 109.028397 12.0 113.023003 119.0 116.049202 125.0 119.033501 152.0 135.043793 71.0 160.039307 185.0 161.0233 45.0 163.111801 112.0 179.034103 21.0 197.044998 17.0 202.050003 111.0 207.1017 303.0 232.061203 13.0 262.071411 115.0 369.15509 15.0 387.16571 999.0 388.169708 19.0 470.181305 46.0 530.199402 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335275 PEPMASS=503.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 310.0559 Da; putative annotation: N/A; putative formula: C12H14N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335275 SCANS=13736 61.986698 18.0 91.797401 25.0 91.803596 11.0 133.028 24.0 134.035995 29.0 135.043793 229.0 137.0233 38.0 161.023102 66.0 178.026306 14.0 179.033997 271.0 193.049698 999.0 194.053406 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335276 PEPMASS=315.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 154.1888 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335276 SCANS=13737 55.0191 27.0 59.014198 284.0 71.014198 420.0 73.0298 184.0 73.033401 17.0 83.014397 62.0 85.0298 186.0 87.009102 22.0 89.025002 36.0 95.014503 22.0 99.009003 35.0 101.024902 514.0 101.032997 32.0 113.025002 248.0 136.053802 57.0 143.035904 28.0 159.031403 26.0 161.046494 308.0 177.128998 32.0 191.108597 65.0 192.116592 62.0 216.113907 19.0 297.150513 34.0 315.184204 239.0 315.234589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335277 PEPMASS=376.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 187.083 Da; putative annotation: N/A; putative formula: C12H13NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_148NEG:scan:5080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335277 SCANS=13738 55.636799 23.0 74.855301 22.0 81.034897 72.0 82.0616 23.0 83.050598 152.0 83.903397 28.0 84.053902 61.0 85.0298 92.0 90.746597 25.0 99.045502 51.0 100.048897 26.0 109.029999 132.0 110.033203 89.0 125.025101 40.0 126.028503 37.0 127.040802 990.0 128.044205 483.0 145.065994 26.0 148.775604 33.0 148.784805 55.0 148.804199 50.0 148.8134 24.0 148.822296 29.0 153.020294 48.0 153.054398 27.0 157.980698 29.0 165.914001 26.0 169.015396 52.0 170.018707 43.0 171.031006 999.0 172.034393 590.0 173.472504 65.0 192.206299 28.0 206.104004 29.0 213.596207 27.0 318.803894 25.0 376.125885 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335278 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 162.0531 Da; putative annotation: L-(?)-Sorbose - 40.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335278 SCANS=13739 55.997898 256.0 56.918701 242.0 59.012501 999.0 70.148697 544.0 70.152199 774.0 71.012497 927.0 78.957703 590.0 89.023003 448.0 96.779297 321.0 101.023598 267.0 119.034103 253.0 179.055801 330.0 180.710403 291.0 202.204895 277.0 297.828491 246.0 309.136108 252.0 341.10611 429.0 341.145111 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335279 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 486.1588 Da; putative annotation: 1-Kestose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335279 SCANS=13740 58.299301 121.0 58.921799 144.0 59.012299 288.0 71.012199 345.0 80.312798 133.0 81.985802 142.0 85.028603 133.0 89.023003 662.0 96.958702 999.0 98.732697 144.0 101.022903 327.0 101.333099 161.0 113.023102 169.0 142.423203 136.0 142.684402 140.0 143.033798 155.0 161.044693 206.0 179.055695 449.0 277.971008 164.0 334.155304 159.0 341.108887 215.0 383.119812 545.0 459.801514 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335280 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 226.1204 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A4:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335280 SCANS=13741 54.197201 13.0 56.2169 13.0 59.0131 218.0 59.260201 14.0 71.0131 128.0 73.0289 41.0 74.0839 14.0 75.008102 19.0 85.028999 30.0 87.008499 17.0 87.408096 16.0 89.024002 202.0 92.6166 16.0 101.0243 114.0 113.024597 100.0 113.4226 14.0 119.035103 52.0 153.019302 213.0 163.113205 35.0 164.033401 17.0 168.042206 22.0 181.123306 447.0 183.065903 21.0 187.098602 23.0 187.855698 22.0 196.748199 18.0 197.0457 233.0 224.112701 19.0 225.113403 999.0 294.935486 18.0 405.177887 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335281 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.194 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335281 SCANS=13742 57.167198 135.0 59.012402 859.0 61.514599 122.0 61.797401 131.0 71.012497 999.0 72.117203 145.0 73.028 454.0 83.0121 188.0 85.027901 227.0 89.022903 541.0 89.638298 138.0 99.043404 154.0 101.023102 718.0 101.084 152.0 113.023003 516.0 143.167007 154.0 161.044296 508.0 176.533997 193.0 197.044495 163.0 298.77829 170.0 309.068512 235.0 353.197906 487.0 503.250214 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335282 PEPMASS=481.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 302.1377 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:15415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335282 SCANS=13743 50.944302 114.0 59.013 376.0 59.550598 122.0 65.058197 107.0 69.016899 121.0 71.012901 280.0 73.028702 140.0 73.106796 114.0 80.3461 119.0 84.954102 130.0 89.023697 376.0 101.023697 709.0 103.0392 276.0 113.023804 179.0 113.424004 120.0 119.034401 203.0 123.328102 138.0 126.566803 119.0 127.054298 114.0 136.444504 110.0 139.117203 112.0 140.833603 120.0 141.440598 108.0 143.033997 164.0 143.263794 122.0 161.045197 458.0 166.654907 137.0 176.886398 127.0 216.126907 129.0 221.657501 134.0 247.082993 146.0 288.898895 121.0 289.130005 594.0 297.21051 150.0 303.502899 223.0 305.506287 154.0 345.522614 134.0 346.851105 121.0 357.395386 133.0 367.181793 128.0 374.276611 116.0 383.912506 130.0 435.187195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335283 PEPMASS=473.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 294.147 Da; putative annotation: Thymol-beta-D-glucoside; putative formula: C16H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335283 SCANS=13744 59.0131 468.0 71.013298 261.0 73.028999 201.0 75.0084 57.0 77.782799 55.0 83.013298 94.0 83.049698 59.0 85.029099 167.0 85.367203 51.0 87.044502 65.0 89.024002 147.0 89.129501 54.0 97.028503 77.0 99.044998 143.0 101.024101 336.0 113.024498 153.0 115.040802 78.0 122.884697 57.0 123.045403 64.0 125.097298 88.0 127.039398 57.0 139.206497 58.0 161.045898 72.0 165.091797 532.0 171.103897 67.0 187.096802 73.0 311.151886 999.0 473.203186 402.0 473.270691 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335284 PEPMASS=262.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 69.9718 Da; putative annotation: N/A; putative formula: CH-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335284 SCANS=13745 50.020599 52.0 59.545898 53.0 70.916603 64.0 76.307098 54.0 100.408401 59.0 115.137901 53.0 116.071899 85.0 128.034897 147.0 128.071304 127.0 130.3862 56.0 142.014603 100.0 146.046494 90.0 174.022095 926.0 218.012207 999.0 219.049103 61.0 239.184799 62.0 242.624496 69.0 262.063812 79.0 262.094788 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335285 PEPMASS=405.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 226.0243 Da; putative annotation: N/A; putative formula: C6H11O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335285 SCANS=13746 52.635502 36.0 56.195202 35.0 57.9048 34.0 59.013302 87.0 59.385399 35.0 61.9524 37.0 71.013702 239.0 73.029503 95.0 89.0243 558.0 97.029503 226.0 101.0243 565.0 113.0243 202.0 115.040199 155.0 119.034897 200.0 121.021797 47.0 125.024399 70.0 129.019501 92.0 143.035095 653.0 161.045395 693.0 176.272598 43.0 179.056 999.0 189.0401 484.0 194.232697 50.0 221.066101 62.0 221.3992 51.0 291.072388 349.0 306.239685 48.0 309.082397 60.0 405.07959 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335286 PEPMASS=1121.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 778.3462 Da; putative annotation: N/A; putative formula: C58H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_BG12_01_3290:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335286 SCANS=13747 109.029602 100.0 136.016098 146.0 136.986206 39.0 151.040695 249.0 163.067596 72.0 164.471497 134.0 175.072495 106.0 178.0634 131.0 179.070999 167.0 223.0224 47.0 243.118301 23.0 263.333588 70.0 310.13739 74.0 328.133789 125.0 342.117096 43.0 342.155304 63.0 343.153687 999.0 344.158386 121.0 365.137787 71.0 367.009094 79.0 387.146393 78.0 537.250916 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335287 PEPMASS=325.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 161.9522 Da; putative annotation: N/A; putative formula: HN6O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335287 SCANS=13748 59.012798 968.0 61.987301 767.0 71.012703 195.0 73.028198 105.0 85.028297 152.0 89.023102 432.0 99.9244 109.0 100.932503 109.0 101.023399 263.0 113.0233 173.0 115.919403 154.0 116.927902 119.0 128.034195 99.0 163.060806 215.0 220.5495 300.0 235.017899 999.0 265.092194 201.0 306.194 102.0 307.002411 314.0 325.012787 124.0 325.10849 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335288 PEPMASS=559.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 410.2297 Da; putative annotation: N/A; putative formula: C19H26N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:11299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335288 SCANS=13749 57.0979 75.0 59.013199 695.0 61.987701 88.0 62.878502 78.0 71.013298 574.0 73.029099 150.0 73.778801 93.0 78.188797 89.0 85.028999 164.0 89.024101 955.0 101.0242 689.0 106.6101 111.0 111.241798 93.0 113.024498 518.0 119.034897 319.0 125.024498 321.0 125.909103 87.0 131.034897 705.0 131.441696 89.0 143.035095 102.0 149.045197 246.0 153.442398 96.0 156.658997 100.0 161.045502 190.0 169.014297 999.0 170.017197 112.0 171.101395 107.0 175.614395 113.0 190.0802 96.0 191.056 263.0 196.476807 93.0 209.145706 114.0 267.876404 114.0 277.780609 100.0 300.998901 327.0 382.023804 124.0 391.02951 171.0 394.272308 102.0 517.670105 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335289 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335289 SCANS=13750 59.012501 225.0 71.012604 441.0 72.991997 233.0 73.028198 312.0 75.0075 158.0 75.134102 112.0 85.028297 676.0 89.0233 113.0 99.007401 131.0 101.023003 260.0 102.946999 122.0 112.015404 220.0 113.023201 999.0 127.039001 392.0 131.033798 207.0 161.764206 118.0 175.0242 250.0 207.050903 162.0 220.936401 320.0 220.955002 400.0 220.967102 493.0 220.980392 99.0 243.079193 130.0 261.061798 253.0 275.077209 152.0 329.18219 135.0 345.344208 134.0 353.108704 915.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335290 PEPMASS=951.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 424.1369 Da; putative annotation: N/A; putative formula: C18H12N14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30RM_BESC-331-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run716:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335290 SCANS=13751 67.706299 24.0 71.013298 59.0 78.894302 27.0 81.033997 42.0 81.231102 32.0 83.045502 49.0 83.049896 531.0 90.416298 30.0 93.0345 71.0 93.811401 32.0 96.5905 27.0 101.024399 65.0 109.029404 408.0 111.044998 413.0 113.024597 52.0 113.386902 28.0 117.560204 27.0 121.029602 999.0 121.734703 32.0 123.045197 904.0 127.040001 52.0 135.302002 32.0 137.024506 466.0 155.035004 668.0 161.045395 185.0 175.400497 31.0 285.097504 108.0 291.927399 31.0 317.087402 133.0 405.121613 208.0 423.129486 892.0 527.155518 840.0 561.162903 139.0 579.165771 31.0 639.972473 30.0 665.185974 99.0 683.209229 36.0 795.655579 39.0 951.293396 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335291 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 226.0665 Da; putative annotation: N/A; putative formula: C11H14O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335291 SCANS=13752 73.027199 218.0 81.038696 76.0 83.0494 193.0 87.0084 515.0 94.981903 165.0 109.030197 487.0 116.072701 732.0 127.023903 191.0 127.040604 813.0 134.048401 98.0 153.019699 682.0 155.077393 106.0 171.010406 888.0 171.027695 999.0 171.036194 167.0 186.071198 232.0 196.055206 594.0 236.051804 652.0 253.050201 270.0 283.11499 714.0 415.198914 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335292 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 94.0869 Da; putative annotation: N/A; putative formula: C6H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335292 SCANS=13753 59.012798 316.0 71.012604 201.0 72.991898 71.0 75.007599 57.0 78.958 952.0 85.028297 93.0 87.007698 115.0 89.023399 371.0 96.968597 714.0 97.028 54.0 99.0439 47.0 101.023499 180.0 111.018997 116.0 113.023399 226.0 119.033897 111.0 125.023804 43.0 128.0345 230.0 129.017899 218.0 131.044693 56.0 138.979202 81.0 143.034195 118.0 150.979401 104.0 154.292404 40.0 155.052002 40.0 159.028595 62.0 161.030701 40.0 161.043594 179.0 172.061096 299.0 179.055603 146.0 192.989502 65.0 194.043198 246.0 195.050705 541.0 203.069 46.0 207.087906 75.0 209.915894 39.0 211.0009 250.0 232.996201 54.0 233.0672 55.0 239.052307 160.0 251.0513 83.0 261.066193 115.0 261.096405 39.0 277.042114 43.0 279.081512 122.0 280.022614 109.0 305.088715 44.0 322.960907 60.0 323.0271 451.0 323.071991 999.0 323.103912 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335293 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 282.1467 Da; putative annotation: N/A; putative formula: C15H22O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335293 SCANS=13754 55.017601 97.0 57.033298 55.0 58.0047 10.0 59.012501 439.0 68.997002 12.0 69.033401 12.0 69.370796 75.0 71.012497 681.0 72.9916 25.0 73.028099 208.0 75.007401 17.0 81.033203 15.0 83.012497 117.0 85.028099 344.0 87.007301 29.0 89.022903 38.0 95.012497 45.0 96.777298 19.0 97.027702 22.0 99.007599 103.0 99.924698 28.0 101.016296 16.0 101.023003 492.0 113.022903 235.0 115.919197 25.0 116.926903 29.0 125.022903 28.0 129.017899 12.0 131.033493 253.0 143.033096 36.0 159.028595 59.0 161.044205 540.0 205.034103 18.0 237.110794 13.0 277.770599 10.0 311.149902 999.0 312.15271 17.0 443.060089 24.0 443.191193 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335294 PEPMASS=264.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 85.0163 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335294 SCANS=13755 59.0121 135.0 71.012199 138.0 84.007301 999.0 85.027802 13.0 89.022797 102.0 101.023102 13.0 113.023003 28.0 161.023193 48.0 173.044403 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335295 PEPMASS=282.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 92.0625 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335295 SCANS=13756 117.046097 179.0 126.092796 14.0 130.066605 23.0 131.049194 999.0 132.052505 75.0 132.057007 336.0 133.060394 30.0 142.041397 14.0 158.036301 412.0 159.039597 31.0 172.088501 301.0 173.091797 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335296 PEPMASS=527.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 202.0462 Da; putative annotation: N/A; putative formula: C5H2N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335296 SCANS=13757 183.012405 21.0 184.020599 13.0 297.153198 14.0 298.156403 13.0 311.168915 20.0 325.184814 999.0 326.188293 219.0 327.183105 45.0 339.201202 19.0 392.127106 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335297 PEPMASS=455.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 239.057 Da; putative annotation: N/A; putative formula: C8H10N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:43_b1t4_wt:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335297 SCANS=13758 51.822498 15.0 67.580299 18.0 69.972298 15.0 77.283798 14.0 115.086998 73.0 127.055298 19.0 130.086502 159.0 142.065994 45.0 152.0504 45.0 154.066193 42.0 172.076294 999.0 199.181396 22.0 216.066498 515.0 434.848511 18.0 455.326111 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335298 PEPMASS=247.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 18.0172 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:4237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335298 SCANS=13759 71.012001 32.0 75.007401 25.0 78.957397 977.0 80.963699 84.0 81.032997 26.0 81.132797 26.0 82.039398 28.0 82.9524 162.0 83.023598 52.0 84.0793 25.0 84.949799 29.0 85.027702 34.0 87.043602 98.0 87.054703 35.0 94.072403 28.0 95.048798 116.0 96.910004 26.0 96.968102 167.0 97.064201 159.0 104.926804 30.0 105.783096 26.0 106.0392 28.0 111.043404 34.0 113.023102 75.0 115.075104 38.0 123.043701 89.0 125.023003 249.0 129.017899 46.0 131.033707 124.0 139.039093 74.0 141.054306 645.0 141.064606 51.0 146.035095 31.0 161.045395 33.0 167.033798 128.0 173.045197 50.0 179.054993 97.0 185.044403 300.0 204.390198 30.0 229.034805 999.0 246.988098 44.0 247.041702 356.0 247.0728 70.0 247.116898 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335299 PEPMASS=266.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEPROPIONIC ACID (delta mass: 77.9783 Da; putative annotation: N/A; putative formula: CH4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_17_T10_NEG:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335299 SCANS=13760 84.044403 16.0 84.045097 22.0 84.045799 23.0 84.046501 17.0 96.957802 21.0 96.958702 47.0 96.959602 75.0 96.960503 77.0 96.961403 51.0 96.962303 25.0 117.032799 23.0 117.033997 38.0 117.035202 43.0 117.0364 29.0 119.046799 29.0 119.047997 81.0 119.049301 138.0 119.050499 167.0 119.051697 121.0 119.053001 66.0 119.054199 20.0 136.998703 17.0 137.000198 27.0 137.001694 104.0 137.003204 365.0 137.004807 692.0 137.006302 999.0 137.007797 887.0 137.009293 546.0 137.010895 232.0 137.012405 68.0 137.013901 27.0 137.015396 21.0 145.027206 24.0 145.0289 39.0 145.030502 43.0 145.032196 29.0 151.0224 16.0 188.064697 43.0 188.067093 118.0 188.069595 198.0 188.072006 236.0 188.074493 171.0 188.076904 95.0 188.079407 32.0 222.055405 24.0 222.058502 38.0 222.061707 37.0 222.064804 18.0 266.151489 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335300 PEPMASS=824.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 565.5458 Da; putative annotation: N/A; putative formula: C37H67N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:26809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335300 SCANS=13761 52.562 18.0 56.0452 16.0 56.769402 18.0 59.014 49.0 59.7654 17.0 67.911598 16.0 78.959297 532.0 83.701897 16.0 96.969902 159.0 102.787003 15.0 103.005699 17.0 116.815903 19.0 116.972603 20.0 127.001701 30.0 141.017303 138.0 141.311096 16.0 142.020905 21.0 169.902893 19.0 221.344894 15.0 241.012405 417.0 259.023193 315.0 421.551697 18.0 564.70459 17.0 662.515686 46.0 663.893921 19.0 824.567871 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335301 PEPMASS=411.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 83.9508 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:10235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335301 SCANS=13762 50.838902 34.0 51.848701 25.0 57.943802 34.0 59.646099 30.0 67.440804 33.0 70.529701 30.0 76.499298 37.0 83.049698 999.0 83.616898 32.0 84.053101 39.0 94.120598 39.0 102.259003 32.0 109.029503 48.0 121.029404 343.0 149.938293 40.0 152.334793 35.0 153.019302 218.0 189.025101 39.0 195.029404 53.0 202.201294 37.0 205.086807 197.0 206.091202 47.0 210.835907 42.0 212.489594 37.0 263.65271 37.0 267.6185 36.0 283.054413 38.0 289.039612 85.0 299.991302 48.0 327.123413 213.0 345.047394 44.0 365.070587 926.0 366.074188 227.0 377.927887 39.0 397.060394 353.0 398.063904 85.0 411.076202 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335302 PEPMASS=525.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 328.1516 Da; putative annotation: N/A; putative formula: C20H26P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335302 SCANS=13763 58.348598 24.0 58.356499 13.0 59.012501 21.0 66.924301 11.0 69.033096 46.0 70.3246 13.0 70.327904 18.0 71.012398 11.0 81.033401 13.0 83.012199 15.0 95.006699 20.0 95.012497 243.0 97.028099 29.0 101.023102 11.0 109.028 31.0 113.059196 12.0 123.007301 840.0 123.014702 10.0 123.020302 13.0 124.015198 105.0 125.022797 164.0 137.022705 34.0 138.030807 243.0 149.994598 128.0 153.017593 23.0 153.054092 91.0 166.997299 254.0 168.004898 114.0 169.012604 25.0 179.031494 69.0 181.013107 15.0 182.020905 627.0 185.998703 10.0 197.044495 999.0 197.057907 18.0 197.0634 21.0 239.054901 14.0 283.319611 11.0 313.056091 14.0 359.094391 12.0 508.260498 10.0 525.122986 409.0 525.198975 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335303 PEPMASS=575.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 233.9313 Da; putative annotation: N/A; putative formula: C6H4O4P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335303 SCANS=13764 58.411301 60.0 69.1744 66.0 71.0121 111.0 76.122704 61.0 76.896797 62.0 88.798798 68.0 89.022797 441.0 101.022797 92.0 113.022903 284.0 116.9272 70.0 119.033302 277.0 125.022797 139.0 148.988998 90.0 158.937607 271.0 161.043793 85.0 162.022202 69.0 179.055405 518.0 221.011002 71.0 230.919098 68.0 232.923492 377.0 280.979004 405.0 298.988007 324.0 340.944214 315.0 341.109497 618.0 358.95639 456.0 443.032013 290.0 461.042206 999.0 484.985687 145.0 502.993805 114.0 521.008179 462.0 539.019287 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335304 PEPMASS=423.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 244.2563 Da; putative annotation: N/A; putative formula: C19H32O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A1_438:scan:2476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335304 SCANS=13765 51.726601 19.0 54.330101 18.0 55.018101 130.0 55.020401 21.0 55.1936 20.0 57.033798 59.0 59.010201 43.0 59.0131 636.0 60.1964 21.0 71.0131 454.0 72.992302 33.0 73.0289 311.0 83.013397 159.0 85.028999 333.0 86.000702 42.0 89.0242 150.0 95.013603 49.0 99.008499 97.0 101.0242 868.0 101.030899 22.0 111.009399 22.0 113.024399 245.0 119.035004 27.0 159.029404 51.0 161.0457 214.0 233.115997 25.0 298.63501 25.0 363.497498 26.0 403.251312 29.0 403.305908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335305 PEPMASS=373.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 60.0186 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:4556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335305 SCANS=13766 57.033001 29.0 59.012299 570.0 71.012299 275.0 73.039299 36.0 74.023201 62.0 75.007301 52.0 78.957603 135.0 85.027901 257.0 87.007301 28.0 88.038803 27.0 89.022797 329.0 95.011902 94.0 96.968102 49.0 99.007301 91.0 100.898697 28.0 101.022903 42.0 103.001297 39.0 113.022598 514.0 113.030998 31.0 124.999298 33.0 125.033798 901.0 126.999397 258.0 127.048897 29.0 128.0159 114.0 129.017593 29.0 131.034103 25.0 134.045502 248.0 138.030807 47.0 141.015198 176.0 149.044403 39.0 151.039001 33.0 153.054504 51.0 172.107193 29.0 175.023605 72.0 182.020096 389.0 197.043701 999.0 198.046997 26.0 208.918793 35.0 209.003601 27.0 211.059402 34.0 220.778702 51.0 223.070297 97.0 226.930405 61.0 241.116898 35.0 291.98761 32.0 329.179688 91.0 338.132904 58.0 355.157715 36.0 373.078186 57.0 373.212891 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335306 PEPMASS=461.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 282.096 Da; putative annotation: N/A; putative formula: C11H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335306 SCANS=13767 50.312099 157.0 52.145699 146.0 56.1297 141.0 59.012699 781.0 60.528 157.0 65.185204 156.0 71.012703 611.0 74.481499 231.0 74.536903 175.0 78.958 391.0 80.963997 718.0 87.007698 235.0 87.241402 161.0 89.023499 798.0 94.979698 196.0 101.023399 625.0 102.366699 173.0 103.800003 158.0 106.519203 146.0 106.963997 184.0 107.443802 153.0 108.0504 160.0 113.023598 195.0 118.065804 153.0 125.023598 194.0 132.407303 192.0 134.974899 221.0 139.650497 159.0 143.033997 203.0 148.990402 213.0 159.909805 159.0 161.044907 268.0 164.985504 313.0 171.398407 165.0 179.055298 220.0 180.167206 186.0 204.867203 164.0 210.713699 372.0 225.007095 785.0 303.505005 238.0 317.05481 818.0 318.057312 190.0 361.219696 164.0 415.14621 999.0 460.112701 287.0 461.097992 515.0 461.133209 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335307 PEPMASS=493.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335307 SCANS=13768 71.171501 14.0 71.752899 16.0 95.328102 16.0 105.820801 19.0 109.7117 17.0 140.435806 17.0 151.002502 68.0 167.033798 101.0 173.542099 257.0 178.997101 49.0 255.0289 51.0 271.023804 75.0 273.043701 17.0 274.293915 17.0 300.026215 932.0 301.033905 845.0 302.037415 52.0 360.558899 17.0 382.884705 17.0 447.092194 999.0 448.095215 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335308 PEPMASS=310.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 221.0902 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Nov_m11:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335308 SCANS=13769 59.008701 55.0 71.0084 29.0 71.044899 13.0 74.001999 11.0 78.954803 49.0 79.953102 22.0 80.961403 17.0 87.005997 64.0 88.037598 105.0 89.021599 999.0 90.025497 31.0 96.959099 11.0 96.968697 31.0 100.039497 28.0 101.023499 38.0 102.055199 17.0 111.007896 20.0 119.034103 30.0 124.006599 71.0 128.0345 79.0 129.037796 15.0 130.050201 88.0 130.086502 13.0 131.081696 17.0 134.046494 32.0 135.030396 18.0 146.044998 35.0 146.081497 66.0 148.043198 29.0 151.025497 20.0 180.065994 31.0 191.018799 19.0 217.118896 12.0 309.112793 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335309 PEPMASS=931.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385598-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 466.1026 Da; putative annotation: N/A; putative formula: C24H14N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_BA10_01_3252:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335309 SCANS=13770 76.026703 11.0 107.013802 36.0 120.056198 11.0 125.024803 60.0 141.020203 12.0 149.029297 26.0 150.031204 21.0 151.002701 999.0 151.0401 275.0 152.007996 91.0 153.023605 10.0 157.065094 24.0 169.011505 40.0 173.059998 13.0 175.740707 16.0 176.015106 11.0 177.022507 12.0 179.0 103.0 180.006699 22.0 197.057495 19.0 199.039795 51.0 211.032806 10.0 215.041199 20.0 256.750397 19.0 259.065308 34.0 285.039215 839.0 286.040497 37.0 302.042297 15.0 303.059692 45.0 304.05011 54.0 313.090698 59.0 339.068604 19.0 340.006104 11.0 365.014496 12.0 421.063385 15.0 447.109192 13.0 465.104706 611.0 466.108704 88.0 912.689087 13.0 929.224121 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335310 PEPMASS=1041.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180872-02![(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (delta mass: 422.2244 Da; putative annotation: N/A; putative formula: C30H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_GE2_01_3124:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335310 SCANS=13771 102.872299 33.0 145.8694 40.0 159.039902 26.0 169.065903 26.0 203.125504 35.0 228.162598 13.0 255.035507 47.0 282.56781 40.0 283.023987 977.0 284.03009 114.0 285.041809 780.0 286.033997 23.0 312.461914 19.0 314.085297 41.0 386.109009 12.0 430.093506 603.0 431.100006 520.0 431.259094 21.0 432.107697 107.0 444.384399 15.0 474.128387 23.0 608.89917 47.0 618.895996 13.0 619.165527 999.0 620.17041 150.0 663.187927 17.0 966.088013 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335311 PEPMASS=739.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 560.1594 Da; putative annotation: N/A; putative formula: C34H28N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335311 SCANS=13772 52.832699 12.0 56.657902 12.0 56.721901 13.0 59.013599 97.0 71.013901 201.0 71.060303 14.0 73.029404 146.0 75.723297 17.0 83.013603 45.0 87.008499 55.0 89.0243 359.0 93.378403 21.0 95.013603 18.0 97.029297 242.0 99.045403 22.0 101.0243 636.0 101.029404 13.0 113.024399 232.0 115.040001 91.0 119.034897 98.0 125.0243 64.0 129.019501 36.0 131.035004 30.0 135.029694 44.0 143.035004 420.0 149.046005 20.0 161.045502 999.0 179.056 531.0 189.039902 147.0 192.268906 18.0 207.051102 81.0 217.236496 18.0 225.063293 17.0 254.197098 19.0 263.077301 102.0 270.108887 16.0 291.072815 84.0 366.489685 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335312 PEPMASS=576.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 397.2094 Da; putative annotation: N/A; putative formula: C24H33NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E8:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335312 SCANS=13773 50.149502 103.0 59.0131 629.0 71.0131 590.0 73.028801 237.0 78.375504 104.0 78.449699 121.0 82.571899 105.0 83.013298 94.0 85.028999 400.0 88.0914 136.0 89.023903 722.0 101.023804 999.0 102.195198 137.0 113.0242 565.0 119.034897 221.0 137.518005 125.0 143.035095 178.0 161.045593 408.0 174.638 128.0 202.536896 125.0 209.155502 125.0 226.697906 144.0 227.567398 129.0 241.790802 129.0 371.207397 489.0 533.259583 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335313 PEPMASS=587.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 406.2359 Da; putative annotation: N/A; putative formula: C23H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335313 SCANS=13774 53.528599 42.0 59.012901 962.0 61.987499 114.0 70.111801 62.0 71.013 606.0 73.028603 240.0 79.992996 54.0 83.013 76.0 84.304199 45.0 85.028702 237.0 89.023598 601.0 95.924202 44.0 97.028801 60.0 101.023598 999.0 103.039299 124.0 109.550201 57.0 110.855698 44.0 113.023598 415.0 119.034302 229.0 125.023697 57.0 131.034393 55.0 143.034393 152.0 145.050095 49.0 159.0298 53.0 161.045105 436.0 163.060806 225.0 168.278107 48.0 205.071106 111.0 218.742905 58.0 247.082199 157.0 256.055786 52.0 268.447388 47.0 288.359009 50.0 303.510986 75.0 340.588806 47.0 423.240295 106.0 441.250305 280.0 487.256897 71.0 551.029724 51.0 567.165771 53.0 569.296814 70.0 587.310181 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335314 PEPMASS=659.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 318.223 Da; putative annotation: N/A; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335314 SCANS=13775 50.8764 198.0 52.6959 180.0 59.012901 303.0 67.350998 192.0 71.013 373.0 71.724701 213.0 85.123001 205.0 89.023598 359.0 101.023499 470.0 113.023598 297.0 128.449997 233.0 273.548004 213.0 303.49881 496.0 303.517609 391.0 335.222992 359.0 411.45929 227.0 580.424072 254.0 659.329224 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335315 PEPMASS=447.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.1334 Da; putative annotation: N/A; putative formula: C14H23O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335315 SCANS=13776 57.673801 57.0 58.4748 70.0 59.012798 364.0 68.9804 63.0 69.910797 65.0 71.012802 662.0 73.028503 246.0 74.2295 58.0 80.177002 61.0 84.233704 60.0 85.028397 272.0 89.023399 192.0 101.023399 633.0 101.943398 70.0 109.458199 71.0 109.983902 64.0 113.0233 516.0 125.022903 77.0 125.734001 75.0 145.560898 61.0 147.600693 62.0 159.0289 148.0 161.044495 854.0 175.074295 64.0 284.031586 205.0 285.040192 109.0 289.098206 65.0 315.181 999.0 317.296387 77.0 352.370605 77.0 447.092194 232.0 447.179504 73.0 447.222687 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335316 PEPMASS=727.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 386.107 Da; putative annotation: N/A; putative formula: C14H26O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335316 SCANS=13777 56.657398 80.0 59.012798 144.0 59.763699 75.0 65.540497 92.0 71.012802 175.0 78.502197 83.0 80.6689 72.0 89.0233 293.0 101.023399 116.0 101.260201 97.0 113.023499 122.0 124.346298 80.0 141.018097 125.0 143.034103 118.0 179.055298 176.0 185.044098 92.0 205.0354 195.0 221.045395 75.0 303.483795 84.0 303.504486 311.0 321.082611 82.0 341.108093 265.0 341.500793 86.0 385.073914 164.0 385.099487 999.0 449.174286 86.0 471.264404 78.0 706.935425 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335317 PEPMASS=403.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D12:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335317 SCANS=13778 59.0131 836.0 63.262798 152.0 66.744797 166.0 71.013199 404.0 74.368202 153.0 89.024101 731.0 89.947197 216.0 95.839302 185.0 101.024002 269.0 103.023804 206.0 119.034599 264.0 175.097595 361.0 179.108002 701.0 222.594604 192.0 223.098007 999.0 230.8396 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335318 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 44.9587 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335318 SCANS=13779 71.012901 41.0 73.028801 17.0 85.028603 13.0 101.023201 30.0 113.023804 22.0 119.049103 16.0 128.789993 10.0 149.023193 27.0 150.026703 31.0 161.059601 91.0 164.046005 59.0 165.050095 54.0 173.5289 42.0 173.547897 125.0 179.054794 11.0 179.070206 56.0 180.073395 24.0 185.526901 10.0 205.049194 20.0 206.052902 20.0 208.036606 50.0 209.039703 75.0 223.059692 122.0 224.042206 19.0 224.0634 221.0 225.064804 12.0 252.041 33.0 267.065399 62.0 282.106506 33.0 310.107086 453.0 311.112488 56.0 325.130493 645.0 326.135712 94.0 327.03299 10.0 340.153992 999.0 341.12149 106.0 341.158813 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335319 PEPMASS=163.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 24.0104 Da; putative annotation: N/A; putative formula: CN2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_QC_07:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335319 SCANS=13780 52.021099 193.0 65.013702 216.0 66.011398 218.0 67.028999 439.0 70.029404 112.0 76.969704 999.0 76.974297 118.0 81.045197 543.0 82.039703 728.0 97.039497 264.0 108.059502 139.0 116.950203 435.0 121.037498 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335320 PEPMASS=459.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lanceoloside A (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335320 SCANS=13781 53.737301 22.0 58.664398 24.0 60.053398 24.0 66.525398 22.0 66.718498 25.0 71.012398 81.0 85.028099 25.0 91.867798 34.0 93.033096 90.0 101.022797 61.0 108.020203 505.0 109.028099 230.0 112.0476 26.0 112.9842 39.0 113.023003 78.0 125.1987 26.0 137.0233 999.0 151.039001 66.0 159.005295 360.0 177.016098 68.0 179.0345 71.0 190.995697 51.0 231.530197 27.0 240.651596 36.0 267.027405 48.0 281.066589 656.0 286.901093 31.0 319.0914 34.0 367.066711 30.0 391.10379 571.0 396.081512 60.0 405.004791 29.0 413.085297 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335321 PEPMASS=345.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carbonitrile (delta mass: 204.0595 Da; putative annotation: N/A; putative formula: C6H13N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-B-CC:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335321 SCANS=13782 51.746601 26.0 60.2738 30.0 60.5947 30.0 74.660301 32.0 80.761002 32.0 92.109802 57.0 116.2556 34.0 137.034607 167.0 140.032806 80.0 141.040604 999.0 219.6492 33.0 225.938904 35.0 285.578094 34.0 286.734009 44.0 303.096191 40.0 319.093109 43.0 345.105713 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335322 PEPMASS=322.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Theophyllineacetic acid (delta mass: 84.9781 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_6NEG:scan:3455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335322 SCANS=13783 50.781799 26.0 51.9701 30.0 61.987999 68.0 65.855797 27.0 67.924202 31.0 67.996597 27.0 68.478203 33.0 69.565201 29.0 71.128899 29.0 75.4095 27.0 75.511398 25.0 79.0299 38.0 79.159897 30.0 82.765602 27.0 86.1875 26.0 113.318398 31.0 136.051605 999.0 160.8423 68.0 178.785797 28.0 179.057098 44.0 184.277405 30.0 191.946198 57.0 193.073196 489.0 221.029495 132.0 237.063202 513.0 247.319794 31.0 248.772797 31.0 281.280792 34.0 322.040314 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335323 PEPMASS=405.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 226.0397 Da; putative annotation: N/A; putative formula: C14H7FO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335323 SCANS=13784 59.012402 999.0 59.027599 90.0 71.012299 595.0 73.028 232.0 75.2686 117.0 83.012199 227.0 89.023003 204.0 101.023003 431.0 109.264702 128.0 113.022903 297.0 140.261902 123.0 141.0905 228.0 149.0439 246.0 161.044403 384.0 221.066299 373.0 247.457108 142.0 342.7276 119.0 352.634094 151.0 405.127808 135.0 405.214691 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335324 PEPMASS=1114.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-22:5_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-7.9.11.13.15.17-hexaen-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 342.1202 Da; putative annotation: N/A; putative formula: C15H10N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-2_Neg_high:scan:6046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335324 SCANS=13785 178.284897 81.0 178.286194 131.0 178.287506 152.0 178.288803 104.0 178.289993 50.0 229.192001 50.0 229.193802 60.0 229.195694 50.0 238.321594 46.0 246.411804 45.0 283.234711 95.0 283.237305 206.0 283.239899 325.0 283.242401 330.0 283.244995 211.0 283.247498 99.0 327.218811 47.0 327.221893 201.0 327.225098 514.0 327.228302 852.0 327.231506 999.0 327.234589 717.0 327.237793 395.0 327.240997 126.0 427.731598 48.0 444.280212 55.0 444.285187 60.0 444.290192 45.0 458.749603 47.0 460.123993 51.0 462.282593 65.0 462.287903 155.0 462.293213 252.0 462.298615 273.0 462.303894 182.0 462.309204 90.0 567.381775 46.0 745.690674 49.0 772.482605 62.0 772.494202 214.0 772.505676 460.0 772.517212 725.0 772.528687 764.0 772.540283 507.0 772.551819 254.0 772.563293 62.0 911.140686 54.0 911.155518 49.0 966.110474 45.0 966.126587 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335325 PEPMASS=487.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 320.0662 Da; putative annotation: N/A; putative formula: C12H17O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335325 SCANS=13786 57.0331 14.0 61.9869 78.0 81.033096 35.0 83.012299 58.0 109.028198 47.0 123.0439 268.0 124.046898 20.0 125.023102 312.0 126.026398 19.0 129.974503 18.0 135.0439 24.0 146.964798 77.0 149.023407 17.0 151.002701 14.0 167.033905 999.0 168.037292 77.0 179.034103 16.0 191.033997 13.0 245.081299 18.0 271.061401 45.0 289.071808 798.0 290.0755 123.0 451.127411 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335326 PEPMASS=967.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 81.9975 Da; putative annotation: N/A; putative formula: C4H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:10561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335326 SCANS=13787 78.957397 507.0 96.968002 99.0 134.983398 11.0 141.014694 53.0 152.994003 371.0 192.986496 15.0 205.194107 20.0 222.999802 158.0 241.010101 823.0 242.013 12.0 255.231094 28.0 259.020508 72.0 259.240906 72.0 279.23111 10.0 283.261993 999.0 284.264313 44.0 297.035706 97.0 303.230804 637.0 304.234406 29.0 315.046997 83.0 355.0383 14.0 419.253815 188.0 437.264587 17.0 439.218414 18.0 581.30542 116.0 599.313293 42.0 601.278381 18.0 885.544983 848.0 886.548279 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335327 PEPMASS=617.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 290.1361 Da; putative annotation: N/A; putative formula: C13H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335327 SCANS=13788 50.165401 83.0 55.542999 78.0 64.443398 92.0 78.911003 93.0 83.049698 373.0 83.703598 122.0 109.029404 226.0 112.985802 206.0 121.029503 359.0 123.3339 97.0 133.327393 101.0 157.0867 108.0 158.322006 105.0 159.555893 92.0 169.014297 247.0 170.540802 94.0 179.071793 124.0 195.065308 129.0 205.086594 999.0 213.528793 103.0 264.293091 116.0 327.12439 569.0 328.126587 190.0 409.594391 115.0 593.443176 119.0 602.120972 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335328 PEPMASS=657.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 508.267 Da; putative annotation: N/A; putative formula: C25H28N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335328 SCANS=13789 57.6115 52.0 57.672699 56.0 57.902699 55.0 59.0131 236.0 59.740799 60.0 67.867599 70.0 71.013199 276.0 73.071404 63.0 73.101501 75.0 76.002701 60.0 76.593903 63.0 83.049797 167.0 89.024101 520.0 89.026497 87.0 97.918297 66.0 101.0243 102.0 105.484398 63.0 111.834 69.0 112.958702 80.0 112.985703 240.0 113.024101 80.0 125.024399 102.0 131.034805 216.0 137.097198 75.0 138.341705 64.0 149.045395 211.0 162.192703 76.0 166.646301 79.0 178.811295 81.0 189.657501 66.0 191.056 102.0 239.6492 68.0 267.653809 86.0 273.222412 342.0 274.226013 83.0 279.160492 81.0 317.212006 999.0 318.215393 278.0 319.227692 393.0 383.549805 80.0 393.818604 106.0 475.284088 76.0 584.577026 99.0 595.635193 93.0 626.360779 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335329 PEPMASS=691.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 43.0042 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_human_plasma_4:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335329 SCANS=13790 53.6814 39.0 54.819698 35.0 59.012798 34.0 61.1674 32.0 61.5299 37.0 67.811401 41.0 72.903702 35.0 76.480202 39.0 89.744904 36.0 89.7603 33.0 90.962303 33.0 91.541603 35.0 92.951599 38.0 100.016899 33.0 104.208397 36.0 109.041 36.0 110.381401 35.0 113.675797 33.0 123.988503 36.0 128.680695 37.0 133.848801 39.0 136.127701 37.0 140.974503 34.0 145.190201 37.0 150.165207 33.0 162.819702 40.0 165.815796 37.0 185.500595 36.0 216.506302 39.0 220.009293 36.0 237.221405 148.0 263.237 140.0 266.248199 73.0 294.622711 38.0 304.00531 365.0 328.465302 44.0 349.3461 121.0 366.173798 46.0 366.373108 129.0 367.356812 111.0 390.372803 36.0 392.388885 599.0 398.731293 36.0 408.382996 103.0 426.584686 48.0 470.885986 42.0 618.616516 54.0 640.894287 36.0 643.57428 42.0 648.628906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335330 PEPMASS=895.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 448.2464 Da; putative annotation: N/A; putative formula: C20H33N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_RC8_01_8482:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335330 SCANS=13791 71.017502 21.0 85.0298 15.0 85.183403 21.0 87.198799 16.0 89.026299 82.0 95.016403 13.0 99.009697 37.0 101.025002 85.0 113.024498 68.0 119.034698 19.0 125.026199 30.0 131.035904 105.0 143.035294 38.0 149.045898 331.0 150.046494 16.0 179.057007 151.0 191.057098 219.0 221.069702 24.0 224.751099 11.0 226.328506 10.0 233.063507 31.0 251.079895 40.0 275.0849 10.0 311.100708 16.0 315.202087 14.0 387.005493 11.0 397.300415 15.0 447.223602 999.0 448.228088 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335331 PEPMASS=498.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 157.0381 Da; putative annotation: N/A; putative formula: C7H11NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335331 SCANS=13792 89.022301 90.0 89.023102 109.0 89.023903 76.0 101.021004 59.0 101.022003 114.0 101.023003 160.0 101.023903 129.0 101.024902 74.0 119.031898 57.0 119.033096 95.0 119.034302 103.0 139.036301 115.0 139.037903 187.0 139.039398 204.0 139.041 136.0 139.042603 67.0 143.031403 74.0 143.033005 121.0 143.034607 134.0 143.036301 90.0 161.038101 97.0 161.0401 341.0 161.042007 669.0 161.044006 999.0 161.045898 936.0 161.047806 586.0 161.049805 262.0 161.051697 69.0 179.047806 50.0 179.050095 179.0 179.052399 336.0 179.054703 480.0 179.0569 414.0 179.059204 248.0 179.061493 96.0 263.067596 58.0 263.071686 117.0 263.075714 176.0 263.079803 163.0 263.083801 101.0 341.095612 123.0 341.101593 220.0 341.107605 296.0 341.113586 239.0 341.119507 141.0 341.125488 52.0 422.119293 60.0 422.127502 85.0 422.135712 82.0 422.14389 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335332 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 300.1569 Da; putative annotation: N/A; putative formula: C15H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335332 SCANS=13793 55.2841 98.0 56.005798 103.0 59.0131 536.0 60.8008 116.0 65.870003 111.0 71.013298 313.0 72.1828 109.0 73.028999 275.0 83.619102 119.0 89.024101 689.0 93.280701 146.0 98.704597 111.0 101.0242 999.0 103.040001 133.0 113.0243 181.0 119.035004 174.0 121.554802 131.0 121.9618 116.0 125.024399 273.0 125.448196 128.0 131.011307 123.0 131.034897 174.0 135.572998 126.0 143.034897 257.0 163.061203 519.0 164.745697 188.0 169.014496 582.0 192.989594 152.0 205.071198 196.0 211.292999 142.0 228.625 134.0 233.715698 135.0 264.791199 125.0 266.900208 118.0 300.99939 341.0 306.119293 116.0 391.030212 351.0 460.602509 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335333 PEPMASS=359.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 100.0426 Da; putative annotation: N/A; putative formula: C7H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-ACR12a:scan:5176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335333 SCANS=13794 59.0121 23.0 71.0121 23.0 78.957397 22.0 85.027802 15.0 89.022797 21.0 92.189796 13.0 96.958504 634.0 101.022697 30.0 113.022903 16.0 117.054298 183.0 119.033302 15.0 168.979904 12.0 241.002106 194.0 259.012787 896.0 279.108398 323.0 359.065399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335334 PEPMASS=632.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 481.3415 Da; putative annotation: N/A; putative formula: C28H43N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C2:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335334 SCANS=13795 59.0131 803.0 71.013496 606.0 75.340103 547.0 79.480904 462.0 89.024002 999.0 101.0242 580.0 119.205399 506.0 151.057007 531.0 288.499786 523.0 385.797485 584.0 456.269012 616.0 456.954895 665.0 549.67688 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335335 PEPMASS=356.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 87.0346 Da; putative annotation: N/A; putative formula: C2H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335335 SCANS=13796 57.0345 152.0 59.013599 999.0 60.0172 138.0 61.988098 189.0 71.013603 343.0 72.0168 72.0 72.992897 66.0 75.008598 350.0 85.029297 829.0 86.0327 304.0 87.008499 208.0 89.0243 157.0 95.013901 213.0 96.017303 125.0 99.008598 322.0 100.012199 125.0 101.922798 67.0 103.003799 87.0 113.017998 75.0 113.024399 858.0 114.027702 311.0 117.019699 136.0 119.924004 79.0 163.913803 109.0 165.043106 831.0 166.034393 71.0 166.046707 919.0 175.025696 73.0 178.290405 75.0 180.066803 510.0 180.941101 75.0 181.070206 710.0 203.282196 68.0 208.9366 152.0 209.824402 76.0 215.441803 70.0 314.21521 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335336 PEPMASS=229.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxymethyl-2-furancarboxylic acid (delta mass: 87.9808 Da; putative annotation: N/A; putative formula: C3H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B6:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335336 SCANS=13797 67.019302 303.0 69.035004 121.0 78.919197 13.0 79.019302 124.0 79.957603 16.0 97.029999 999.0 111.009399 31.0 141.020096 791.0 141.092606 15.0 185.010101 322.0 185.028793 23.0 214.0755 12.0 228.997696 80.0 229.056198 38.0 229.101303 26.0 229.125 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335337 PEPMASS=413.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 72.023 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335337 SCANS=13798 51.3675 177.0 56.477798 178.0 70.041298 154.0 71.012604 365.0 73.1754 195.0 75.323196 168.0 77.028702 209.0 81.840202 172.0 85.028503 287.0 88.364098 161.0 89.022499 370.0 92.658401 461.0 92.663498 265.0 101.023499 999.0 113.023102 357.0 131.033997 820.0 183.318405 199.0 263.076294 211.0 367.060394 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335338 PEPMASS=317.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21RM_BESC-258-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run856:scan:3510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335338 SCANS=13799 51.609001 16.0 52.126202 15.0 56.423599 18.0 56.9179 15.0 59.0131 99.0 66.490303 19.0 71.013298 85.0 89.0242 274.0 100.583298 19.0 101.0243 62.0 113.024399 77.0 113.791199 20.0 119.035103 133.0 120.997002 20.0 137.104507 999.0 143.0345 36.0 159.056305 21.0 161.045197 63.0 163.608093 20.0 179.056198 168.0 216.660202 20.0 221.648193 20.0 310.486908 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335339 PEPMASS=637.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 458.3769 Da; putative annotation: N/A; putative formula: C31H46N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E3_Bell_pepper:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335339 SCANS=13800 59.013302 999.0 68.994904 321.0 71.0131 580.0 89.0242 648.0 94.995003 124.0 101.024399 283.0 111.081703 202.0 112.985703 932.0 113.024696 155.0 119.034897 189.0 121.579399 140.0 125.097298 220.0 125.481697 144.0 177.767105 129.0 179.0578 203.0 183.229095 128.0 257.289093 158.0 264.993408 164.0 360.991394 152.0 507.721588 164.0 551.674316 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335340 PEPMASS=279.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 100.0328 Da; putative annotation: N/A; putative formula: C8H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57RZM_BESC-833-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run415:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335340 SCANS=13801 58.679001 34.0 64.873199 35.0 67.180099 31.0 69.129204 32.0 71.013199 207.0 85.009399 50.0 85.029198 38.0 113.024399 262.0 117.0364 287.0 141.999893 35.0 159.046997 292.0 189.057297 305.0 219.068298 194.0 274.181488 47.0 279.089203 999.0 279.23291 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335341 PEPMASS=323.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335341 SCANS=13802 55.329498 37.0 67.575104 34.0 79.9561 203.0 80.963898 197.0 89.2033 40.0 142.115402 41.0 145.039795 999.0 189.0298 934.0 279.009186 50.0 279.076599 156.0 297.088287 55.0 308.011414 282.0 322.999786 45.0 323.035706 130.0 323.068787 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335342 PEPMASS=749.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 274.0921 Da; putative annotation: N/A; putative formula: C10H18N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097002_n:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335342 SCANS=13803 59.012402 654.0 66.2351 122.0 71.012299 367.0 77.280098 121.0 83.048798 132.0 89.022697 795.0 99.043999 241.0 101.022499 194.0 111.772301 162.0 113.022697 220.0 119.033501 176.0 135.6819 137.0 179.055405 155.0 181.122406 396.0 197.045197 372.0 207.138397 267.0 209.093704 163.0 251.128204 999.0 273.077698 222.0 313.145599 221.0 361.185913 179.0 459.730011 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335343 PEPMASS=371.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 146.0595 Da; putative annotation: N/A; putative formula: C7H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:3874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335343 SCANS=13804 53.6464 124.0 62.744701 201.0 66.007896 170.0 77.071602 155.0 83.044998 138.0 106.039902 999.0 107.034897 173.0 115.562103 142.0 117.393997 185.0 119.054802 154.0 131.034698 209.0 145.050507 352.0 157.050995 173.0 158.727295 140.0 183.055099 161.0 183.436295 161.0 188.276093 155.0 196.062698 170.0 201.441498 167.0 252.663803 185.0 255.907394 217.0 263.103302 226.0 278.115387 168.0 287.481506 194.0 344.140808 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335344 PEPMASS=174.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 23.9133 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048284TP72_3Lneg_P2c3_01_14358:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335344 SCANS=13805 84.391098 40.0 85.318199 94.0 85.3703 40.0 85.946899 932.0 86.189201 125.0 86.977798 263.0 87.669502 89.0 88.028 40.0 90.020897 196.0 93.0326 196.0 100.9319 187.0 101.976898 49.0 102.974197 250.0 103.428802 116.0 107.735497 299.0 111.002899 40.0 113.5364 45.0 115.922096 370.0 118.965302 183.0 130.965103 999.0 131.197403 98.0 131.413895 138.0 133.026596 227.0 139.922806 40.0 141.848495 40.0 141.890106 147.0 146.865204 40.0 146.961502 557.0 147.100998 129.0 147.519897 58.0 152.992798 40.0 158.078995 40.0 158.886597 134.0 174.732193 129.0 175.012207 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335345 PEPMASS=274.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Gly-Leu (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335345 SCANS=13806 83.0243 132.0 113.035301 277.0 116.091698 218.0 127.8703 327.0 130.087601 676.0 143.118805 999.0 158.0858 36.0 166.866898 75.0 200.139008 204.0 244.124496 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335346 PEPMASS=504.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 163.4711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:3308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335346 SCANS=13807 59.012402 291.0 61.9869 35.0 66.185799 140.0 66.187599 54.0 73.667198 17.0 73.6735 17.0 76.070602 17.0 86.141403 18.0 88.229599 17.0 89.022797 137.0 92.7024 21.0 92.926804 26.0 93.744003 19.0 94.9235 159.0 101.023003 38.0 106.659103 18.0 113.023399 28.0 116.971001 33.0 118.9683 32.0 119.033501 100.0 119.565002 16.0 143.034103 29.0 149.342697 21.0 161.044907 40.0 167.048401 20.0 179.055695 272.0 197.438797 20.0 242.043701 18.0 258.932404 25.0 261.149811 23.0 279.161407 23.0 279.2323 142.0 280.237396 73.0 283.265289 86.0 284.267303 93.0 288.015808 17.0 305.655701 20.0 307.263702 79.0 322.720215 17.0 341.108398 999.0 363.091187 90.0 423.114197 31.0 496.97821 20.0 504.309387 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335347 PEPMASS=541.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 346.2148 Da; putative annotation: N/A; putative formula: C14H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335347 SCANS=13808 50.652401 20.0 57.034 213.0 59.013199 180.0 61.987801 33.0 68.997902 29.0 69.034103 56.0 71.009499 27.0 71.013397 704.0 72.992699 117.0 75.0084 902.0 75.012703 38.0 78.958801 46.0 79.957001 25.0 82.028801 24.0 85.029297 261.0 87.008698 131.0 89.024498 43.0 92.043404 104.0 93.071098 78.0 95.049896 50.0 97.029404 34.0 99.008698 245.0 111.036598 30.0 116.059799 53.0 129.003906 500.0 135.066696 63.0 137.046494 50.0 141.004593 36.0 141.083298 25.0 145.084702 25.0 149.085297 44.0 155.853806 27.0 157.850998 60.0 159.018097 78.0 159.069702 78.0 161.085297 32.0 166.413193 27.0 177.0298 646.0 177.080795 147.0 178.033005 38.0 195.042801 56.0 220.291397 27.0 231.1716 92.0 247.166901 31.0 290.715515 24.0 363.217407 999.0 364.221191 93.0 377.236603 32.0 541.264771 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335348 PEPMASS=395.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 242.0095 Da; putative annotation: N/A; putative formula: C6H10O8S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:3813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335348 SCANS=13809 58.674801 13.0 71.013298 30.0 72.266899 12.0 72.869698 12.0 79.957199 40.0 80.964798 36.0 81.732101 12.0 85.029198 65.0 92.383904 13.0 95.013901 47.0 96.960098 999.0 101.024399 30.0 102.709198 13.0 108.021797 281.0 108.028801 21.0 108.720497 15.0 109.029503 154.0 123.008904 73.0 138.970596 54.0 152.011505 169.0 153.019608 449.0 163.081696 14.0 189.163193 14.0 241.002701 252.0 244.380707 14.0 250.584305 13.0 315.072601 183.0 319.912292 14.0 351.039612 40.0 377.019501 113.0 395.02951 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335349 PEPMASS=709.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 516.3099 Da; putative annotation: N/A; putative formula: C30H44O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335349 SCANS=13810 57.0336 241.0 59.012901 283.0 69.033501 161.0 71.012901 358.0 71.049103 109.0 72.992104 371.0 73.028603 234.0 75.007698 103.0 83.012497 100.0 83.049004 111.0 85.028503 451.0 87.007599 273.0 87.044197 358.0 89.0233 129.0 95.012604 141.0 97.028198 184.0 97.064697 83.0 99.007698 990.0 99.044197 418.0 101.023201 140.0 109.028099 81.0 109.064697 126.0 111.007599 92.0 112.984398 132.0 113.023399 628.0 123.0075 82.0 123.080704 100.0 125.059898 93.0 125.096199 78.0 141.006699 88.0 141.018402 999.0 142.021301 81.0 158.021103 77.0 159.028503 183.0 219.228607 250.0 329.17569 73.0 345.169891 74.0 443.315491 104.0 461.326385 179.0 489.31839 83.0 505.314606 207.0 506.321198 128.0 531.293274 110.0 533.313599 358.0 534.31781 98.0 547.331116 81.0 549.307312 212.0 591.314575 83.0 691.331726 101.0 709.342712 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335350 PEPMASS=171.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 11.061 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335350 SCANS=13811 41.997299 89.0 44.012798 38.0 55.0154 38.0 57.034 45.0 58.998299 45.0 61.9832 45.0 64.678398 38.0 65.002098 38.0 65.992798 38.0 68.9981 38.0 71.008797 89.0 73.0243 38.0 75.0084 89.0 77.0364 38.0 79.018898 38.0 79.949898 45.0 81.029198 45.0 83.012199 45.0 84.002403 45.0 84.359497 38.0 84.957001 38.0 86.060303 38.0 87.0121 38.0 96.951797 89.0 99.072197 38.0 104.045898 89.0 105.967102 38.0 107.043297 38.0 108.012398 45.0 109.066597 89.0 110.022697 38.0 111.074799 45.0 112.999702 38.0 114.037399 38.0 116.0271 38.0 117.028397 38.0 123.009499 38.0 126.989502 38.0 131.035995 134.0 132.043396 89.0 133.030396 45.0 141.011597 45.0 142.021393 45.0 143.021393 38.0 153.054001 45.0 158.026398 45.0 159.028 263.0 160.039795 999.0 161.322495 38.0 171.017502 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335351 PEPMASS=472.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 294.1431 Da; putative annotation: N/A; putative formula: C14H23N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335351 SCANS=13812 82.954597 13.0 92.051201 17.0 116.051697 371.0 130.087601 12.0 132.045593 18.0 134.061295 57.0 136.040405 47.0 160.039703 13.0 178.048996 999.0 298.093994 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335352 PEPMASS=436.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 216.0744 Da; putative annotation: N/A; putative formula: C8H12N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335352 SCANS=13813 59.013802 450.0 63.4697 38.0 69.767799 85.0 71.013397 241.0 83.014198 40.0 89.024002 227.0 90.554901 40.0 99.056099 252.0 100.040001 999.0 101.023804 518.0 112.779404 38.0 115.003403 735.0 119.034698 349.0 120.682701 34.0 121.113998 36.0 142.050903 44.0 147.776703 40.0 154.703995 46.0 160.061401 79.0 161.417999 37.0 171.076904 689.0 184.745605 36.0 206.177795 49.0 215.066696 374.0 241.842102 38.0 436.157593 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335353 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-1-E146_IR002_266:scan:5334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335353 SCANS=13814 57.032902 317.0 57.046398 134.0 57.2808 139.0 59.012199 820.0 65.4767 160.0 71.0121 218.0 75.007103 192.0 79.938301 163.0 85.027496 305.0 86.649399 173.0 87.007004 912.0 87.676598 161.0 89.022697 304.0 127.1231 180.0 129.0177 455.0 159.028305 192.0 160.327606 172.0 185.772995 192.0 202.015198 230.0 247.271606 198.0 327.094086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335354 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335354 SCANS=13815 78.960297 240.0 85.027496 40.0 89.0233 184.0 92.928299 417.0 95.015999 84.0 96.973396 64.0 97.029701 85.0 101.024803 379.0 102.950798 88.0 112.985703 23.0 113.022499 275.0 113.033501 115.0 119.032997 177.0 120.960297 24.0 125.020302 73.0 138.920303 77.0 148.9478 79.0 149.041794 53.0 156.906906 54.0 161.037994 329.0 161.048004 151.0 166.948807 56.0 173.003296 171.0 176.911102 86.0 179.054306 565.0 198.895493 61.0 221.064102 949.0 222.881302 97.0 224.895294 260.0 224.906601 81.0 234.860794 33.0 234.870804 315.0 246.876801 204.0 263.075104 140.0 303.055603 38.0 312.794708 77.0 341.1073 999.0 377.080902 796.0 377.13269 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335355 PEPMASS=553.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 224.0704 Da; putative annotation: N/A; putative formula: C4H14N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335355 SCANS=13816 138.034897 19.0 193.051697 46.0 208.032196 36.0 229.014893 38.0 285.035309 42.0 299.015411 386.0 313.031586 243.0 314.043213 999.0 328.040192 68.0 328.055206 53.0 329.049988 76.0 329.068787 726.0 329.093414 15.0 330.05899 45.0 330.078796 45.0 553.360229 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335356 PEPMASS=412.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 233.0987 Da; putative annotation: N/A; putative formula: C12H15N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335356 SCANS=13817 59.016998 549.0 71.0158 858.0 71.032402 183.0 73.029602 185.0 83.014603 59.0 85.034302 120.0 89.023598 307.0 95.018402 85.0 99.014702 173.0 101.0242 999.0 113.027 413.0 119.034798 378.0 125.020897 145.0 143.0345 156.0 159.039993 109.0 161.046707 633.0 251.120605 687.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335357 PEPMASS=729.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 388.0486 Da; putative annotation: N/A; putative formula: C17H16N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335357 SCANS=13818 161.047195 37.0 179.058502 58.0 325.037994 56.0 326.0242 46.0 327.022614 91.0 339.021088 12.0 341.110199 999.0 342.116486 46.0 387.049408 12.0 387.114105 41.0 387.124512 25.0 446.078613 70.0 447.087097 101.0 503.168915 19.0 549.090088 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335358 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335358 SCANS=13819 57.0336 149.0 59.012798 702.0 60.7066 102.0 69.0336 229.0 71.012703 394.0 73.028397 452.0 75.007797 169.0 83.012802 252.0 85.028503 417.0 87.008301 215.0 87.0439 155.0 89.023697 123.0 97.012001 123.0 97.028297 174.0 101.0233 333.0 108.044601 122.0 113.023499 228.0 115.039101 373.0 122.059898 125.0 129.018402 187.0 135.501907 107.0 145.050201 265.0 193.087296 120.0 203.091995 190.0 220.4366 591.0 235.108795 255.0 261.093201 221.0 279.105408 999.0 279.141113 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335359 PEPMASS=313.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 162.0591 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC5_neg:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335359 SCANS=13820 87.007004 36.0 92.026398 62.0 93.034599 223.0 101.022797 65.0 107.049698 617.0 108.021896 88.0 108.054001 47.0 109.028999 164.0 113.0242 98.0 120.024101 29.0 121.027298 43.0 123.045403 38.0 125.013199 35.0 127.038399 26.0 150.031998 33.0 151.0401 442.0 152.044693 39.0 153.018799 155.0 153.048004 57.0 161.046295 42.0 203.070694 38.0 313.093292 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335360 PEPMASS=329.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:205060"" (delta mass: 162.0583 Da; putative annotation: N/A; putative formula: C12H6N2O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.30.HWS1_neg:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335360 SCANS=13821 88.039902 88.0 93.034698 116.0 108.021896 354.0 109.026199 75.0 111.047203 149.0 123.042503 59.0 124.016296 206.0 125.023499 68.0 128.035004 653.0 135.045807 63.0 148.043594 60.0 149.9944 95.0 152.010895 90.0 155.034195 132.0 164.072006 211.0 165.074905 302.0 167.0345 999.0 168.039993 90.0 169.014297 204.0 191.056107 117.0 247.107895 55.0 286.177094 80.0 313.053986 76.0 328.174805 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335361 PEPMASS=831.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 652.1982 Da; putative annotation: N/A; putative formula: C40H20N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335361 SCANS=13822 59.013401 326.0 66.840599 202.0 69.478302 182.0 71.013496 386.0 72.3591 196.0 72.447197 213.0 73.826202 187.0 84.555298 200.0 85.177696 184.0 89.024498 999.0 98.4356 216.0 99.928101 190.0 101.024399 695.0 113.024597 904.0 119.035004 276.0 119.631599 190.0 125.024002 287.0 143.034698 316.0 161.045502 236.0 164.711304 183.0 179.056107 334.0 187.060806 248.0 220.343307 191.0 230.201706 196.0 283.537689 209.0 397.133698 426.0 505.038208 197.0 669.413574 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335362 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335362 SCANS=13823 51.307598 69.0 53.212101 70.0 54.973301 77.0 56.209 74.0 59.012402 107.0 65.905403 73.0 72.981697 74.0 72.9916 117.0 73.677399 72.0 75.508102 82.0 78.957703 94.0 81.033302 78.0 87.012802 87.0 95.011902 81.0 96.958603 775.0 100.161697 94.0 103.069298 81.0 104.210197 90.0 108.019997 132.0 121.028099 108.0 123.043701 306.0 125.022903 143.0 128.857498 86.0 137.059601 103.0 152.011002 173.0 153.018799 140.0 153.054703 122.0 165.018906 99.0 165.055206 275.0 167.033798 999.0 195.065399 85.0 209.044998 111.0 215.022293 128.0 229.144897 118.0 256.249908 107.0 260.874786 285.0 270.830902 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335363 PEPMASS=472.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 309.1211 Da; putative annotation: N/A; putative formula: C15H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_G9:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335363 SCANS=13824 51.139999 68.0 52.892399 73.0 59.013302 558.0 71.013199 144.0 73.0289 289.0 78.253502 84.0 82.8685 88.0 82.933197 86.0 89.024002 483.0 101.0243 631.0 103.040001 279.0 110.243797 93.0 115.040298 121.0 119.035202 114.0 140.080002 83.0 145.051697 112.0 163.061096 999.0 180.052597 108.0 205.072296 315.0 267.241486 91.0 379.385315 94.0 384.446014 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335364 PEPMASS=359.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.9086 Da; putative annotation: N/A; putative formula: C3H5NO-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:5628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335364 SCANS=13825 55.018398 48.0 59.013302 216.0 60.016602 68.0 71.013496 860.0 72.016899 422.0 73.029099 280.0 74.021103 42.0 74.032402 113.0 74.238998 44.0 83.013702 68.0 85.029297 157.0 86.0326 163.0 87.008797 43.0 87.9841 46.0 88.4133 38.0 90.079002 44.0 99.008598 159.0 100.011902 69.0 101.024399 579.0 102.027702 490.0 113.024399 409.0 114.027496 429.0 120.9011 119.0 122.898201 519.0 123.901398 62.0 144.037994 104.0 150.063995 86.0 159.029495 82.0 160.033203 213.0 161.045502 548.0 162.048798 999.0 164.053101 87.0 170.118301 50.0 186.1138 63.0 190.043701 187.0 209.076294 50.0 239.938797 43.0 301.548798 54.0 309.514404 43.0 313.949707 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335365 PEPMASS=467.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 288.1931 Da; putative annotation: N/A; putative formula: C15H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335365 SCANS=13826 53.355202 99.0 55.089699 102.0 59.013 999.0 60.109402 106.0 62.942299 123.0 71.013 616.0 73.028801 112.0 73.803497 123.0 78.124901 115.0 83.013298 190.0 85.029198 343.0 89.024002 506.0 101.023804 766.0 112.7444 122.0 113.023903 381.0 113.686401 138.0 119.034897 179.0 128.157303 113.0 246.799805 120.0 277.476013 130.0 305.197998 305.0 337.90741 139.0 467.249115 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335366 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335366 SCANS=13827 59.012299 76.0 70.147797 191.0 71.012497 93.0 74.6987 53.0 92.025398 193.0 93.033302 999.0 95.012604 177.0 96.777496 89.0 104.8125 51.0 107.049004 77.0 108.020302 259.0 108.539299 52.0 119.048698 114.0 135.044006 550.0 136.015198 59.0 151.039001 400.0 161.059692 219.0 163.0383 172.0 172.945206 59.0 177.054993 321.0 179.033203 179.0 179.055603 99.0 179.069305 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335367 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Diosmetin CollisionEnergy:205060 (delta mass: 300.063 Da; putative annotation: N/A; putative formula: C12H20N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335367 SCANS=13828 107.013901 33.0 132.021805 21.0 149.995895 11.0 151.003693 122.0 163.003799 15.0 164.011597 37.0 169.014297 22.0 202.078796 32.0 227.035095 11.0 228.042892 10.0 255.029999 13.0 284.032593 956.0 284.049286 12.0 284.061188 13.0 299.056091 999.0 299.074188 15.0 299.087097 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335368 PEPMASS=459.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 291.9887 Da; putative annotation: N/A; putative formula: C9H8O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093748:WE:scan:3455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335368 SCANS=13829 69.922699 75.0 69.926598 67.0 71.013702 99.0 87.925301 107.0 95.014 63.0 103.919998 244.0 104.928101 139.0 108.021698 416.0 114.948799 62.0 121.029701 43.0 123.008797 60.0 123.044998 390.0 142.943695 276.0 152.011307 397.0 158.938995 72.0 166.943207 44.0 167.034897 999.0 168.038605 58.0 178.980392 65.0 186.933807 45.0 198.969604 62.0 200.986298 137.0 208.954102 80.0 222.969696 417.0 223.973404 48.0 244.974899 236.0 254.960297 91.0 264.980896 68.0 266.9599 112.0 278.996887 61.0 280.974487 54.0 289.9729 50.0 293.949799 45.0 306.99231 49.0 308.970001 61.0 313.093201 107.0 367.011414 277.0 368.016205 63.0 369.027405 599.0 370.031708 64.0 371.043213 48.0 385.022797 320.0 386.025391 52.0 399.002686 115.0 401.003387 89.0 412.025696 58.0 413.018097 849.0 414.022003 170.0 415.034088 144.0 459.024109 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335369 PEPMASS=475.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 230.0908 Da; putative annotation: Thr-Glu; putative formula: C9H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:57:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335369 SCANS=13830 74.024803 14.0 82.030296 39.0 96.960899 14.0 116.072601 78.0 118.052597 12.0 127.051804 18.0 127.088699 36.0 128.035904 999.0 141.067902 11.0 166.086395 38.0 183.112106 243.0 185.054901 69.0 227.080597 19.0 227.102997 511.0 229.083893 50.0 239.067001 19.0 457.19519 16.0 460.110504 10.0 475.205109 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335370 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 114.0322 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096911_n:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335370 SCANS=13831 55.017502 29.0 57.0331 33.0 58.004601 15.0 59.012402 999.0 70.859001 10.0 71.012398 708.0 72.991501 33.0 73.028099 97.0 75.007401 17.0 83.012299 57.0 85.028099 142.0 87.007401 45.0 89.023003 811.0 95.012299 54.0 99.007301 38.0 101.023102 679.0 113.023102 343.0 119.033699 330.0 125.0233 13.0 129.017899 36.0 131.0336 33.0 137.024002 11.0 138.031097 29.0 139.002701 28.0 143.033707 30.0 151.0755 63.0 152.082901 15.0 153.054504 39.0 159.029404 17.0 161.023895 14.0 161.0448 39.0 163.193207 12.0 167.069794 14.0 169.050003 20.0 179.055099 23.0 181.0504 15.0 187.112198 27.0 205.0522 13.0 205.123001 123.0 223.132599 17.0 247.061493 19.0 371.076691 13.0 387.681793 12.0 401.124207 57.0 403.196198 17.0 421.085114 13.0 449.144287 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335371 PEPMASS=806.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 645.3884 Da; putative annotation: N/A; putative formula: C28H61N3O9P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335371 SCANS=13832 56.522301 18.0 59.012501 181.0 60.699799 18.0 63.557098 14.0 68.943298 15.0 71.008698 30.0 71.012497 407.0 73.028099 183.0 83.012604 47.0 85.028099 189.0 89.022903 62.0 97.006302 27.0 99.007401 67.0 101.023102 487.0 103.038399 37.0 113.023201 211.0 119.033699 33.0 143.0336 18.0 159.029297 52.0 161.044296 254.0 162.547699 16.0 163.059998 39.0 165.890198 18.0 194.746506 15.0 218.141006 15.0 225.918396 15.0 242.561005 14.0 265.117004 16.0 614.371399 148.0 760.427612 999.0 806.434326 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335372 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335372 SCANS=13833 57.0336 203.0 59.012901 467.0 71.012703 264.0 72.992104 612.0 73.028397 373.0 75.007896 216.0 83.049103 153.0 85.028397 349.0 87.007698 371.0 87.044098 179.0 95.049301 135.0 97.028397 290.0 99.008102 160.0 99.044197 262.0 101.023499 196.0 107.049202 132.0 109.028503 156.0 109.064796 138.0 111.044197 261.0 113.023399 188.0 115.039299 165.0 121.0653 159.0 123.044098 194.0 125.023201 130.0 125.060097 137.0 135.081299 173.0 137.059998 222.0 139.039597 131.0 139.075699 132.0 147.080994 150.0 149.060303 182.0 149.096497 136.0 151.076004 163.0 161.096603 136.0 163.076096 248.0 165.054794 151.0 175.075699 137.0 179.071503 155.0 201.091904 141.0 205.087097 203.0 217.0858 135.0 217.123795 149.0 235.097504 137.0 261.113312 170.0 279.125305 133.0 323.114502 147.0 337.130188 155.0 355.139801 191.0 399.12149 999.0 399.173492 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335373 PEPMASS=244.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 134.0452 Da; putative annotation: N/A; putative formula: C3H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335373 SCANS=13834 51.7649 17.0 52.688301 15.0 53.342499 14.0 61.987 435.0 64.957802 15.0 65.3386 16.0 66.033401 32.0 68.824303 16.0 82.028397 28.0 84.007599 24.0 110.023499 999.0 111.019203 62.0 111.027 121.0 116.162003 17.0 122.024399 31.0 125.268501 16.0 140.034393 100.0 152.034195 181.0 153.0289 29.0 197.906006 91.0 198.903397 40.0 199.570602 18.0 200.056396 169.0 229.166199 21.0 243.062698 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335374 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 302.1727 Da; putative annotation: N/A; putative formula: C15H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:5914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335374 SCANS=13835 54.519798 179.0 57.215302 200.0 59.0131 251.0 71.013199 542.0 83.0923 214.0 89.024002 999.0 98.344902 292.0 101.0242 269.0 113.024498 392.0 113.923103 228.0 119.034599 259.0 121.324097 219.0 122.752197 228.0 125.046097 215.0 131.035507 244.0 157.654297 226.0 167.107803 894.0 169.014297 313.0 225.782196 229.0 233.906403 253.0 243.159698 292.0 296.333191 279.0 297.179688 270.0 317.062897 235.0 337.473785 272.0 373.261597 247.0 394.424988 237.0 406.478485 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335375 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:7055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335375 SCANS=13836 59.013 267.0 63.360901 29.0 71.0131 223.0 72.9925 30.0 73.0289 80.0 85.029099 43.0 85.0653 34.0 89.024002 435.0 101.024101 999.0 101.060501 94.0 102.027603 48.0 103.039902 38.0 113.024399 101.0 119.034897 123.0 122.961601 30.0 123.009003 31.0 125.0243 178.0 131.034698 47.0 131.071106 207.0 151.003601 47.0 161.045593 77.0 163.040207 110.0 163.061203 55.0 169.014496 215.0 178.998795 38.0 179.034897 86.0 179.056396 106.0 185.082306 45.0 189.019302 37.0 191.034698 52.0 191.056503 68.0 205.014603 35.0 206.021896 86.0 207.0298 217.0 210.372894 29.0 219.029999 43.0 231.030502 44.0 233.009003 107.0 247.025299 84.0 248.028397 72.0 249.041504 41.0 263.077301 99.0 273.004211 41.0 274.008209 42.0 275.019989 95.0 291.294586 31.0 300.998993 106.0 391.03009 39.0 433.994385 29.0 455.177002 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335376 PEPMASS=391.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 212.1578 Da; putative annotation: N/A; putative formula: C16H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F12:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335376 SCANS=13837 59.0131 607.0 66.848503 188.0 71.013298 717.0 73.0289 283.0 75.008202 204.0 76.278198 151.0 78.958603 264.0 85.028999 433.0 86.276604 161.0 87.528801 179.0 89.0243 295.0 99.008301 292.0 101.0242 665.0 113.024597 417.0 117.617897 181.0 125.097298 278.0 161.045593 646.0 180.074493 196.0 371.207001 999.0 382.679688 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335377 PEPMASS=394.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 215.0586 Da; putative annotation: N/A; putative formula: C5H9N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335377 SCANS=13838 59.012699 999.0 61.987499 502.0 71.012802 685.0 76.714996 204.0 89.023399 859.0 94.028702 283.0 101.023102 350.0 119.033699 289.0 128.305496 188.0 130.086304 280.0 149.159195 217.0 214.0495 269.0 239.117203 210.0 308.552704 227.0 308.690186 203.0 350.168091 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335378 PEPMASS=467.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 126.0315 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335378 SCANS=13839 59.012402 999.0 67.484703 202.0 71.012398 733.0 80.208504 231.0 80.930397 232.0 85.028099 541.0 89.023003 452.0 91.124001 204.0 98.975998 231.0 101.023003 318.0 112.962997 217.0 113.022797 949.0 125.022499 309.0 133.684692 220.0 161.044098 386.0 179.054993 423.0 240.809494 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335379 PEPMASS=1437.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381026-01_C71H108O28_2,4,6-Decatrienoic acid, 16-(acetyloxy)-3-[[O-hexopyranosyl-(1->2)-O-hexopyranosyl-(1->3)-O-hexopyranuronosyl-(1->4)-6-deoxyhexopyranosyl]oxy]-28-hydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-15-yl ester, (2E,4E,6E)- (delta mass: 29.5179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335379 SCANS=13840 72.9981 37.0 73.030098 46.0 83.0121 43.0 85.029503 42.0 87.010101 135.0 89.025398 209.0 95.012299 68.0 97.028198 50.0 99.045601 414.0 100.756599 39.0 101.025398 160.0 101.057899 99.0 103.040398 59.0 112.014999 75.0 113.023804 576.0 114.020897 38.0 115.040001 206.0 119.035103 359.0 120.9888 38.0 121.1017 47.0 124.0186 44.0 125.020798 38.0 131.034103 226.0 137.100403 38.0 139.0047 154.0 143.035004 449.0 145.052704 136.0 147.081894 485.0 148.089493 62.0 157.013504 99.0 161.043198 91.0 163.0625 358.0 165.091095 175.0 179.058197 57.0 205.072495 999.0 247.083298 127.0 265.092194 95.0 307.097107 52.0 319.058289 49.0 325.123108 85.0 439.318298 42.0 453.344604 44.0 532.375 41.0 567.365112 61.0 709.446472 56.0 1285.653198 46.0 1407.693604 891.0 1408.700928 477.0 1409.71167 314.0 1410.715576 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335380 PEPMASS=1538.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 787.6105 Da; putative annotation: N/A; putative formula: C43H85N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:3664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335380 SCANS=13841 140.011902 30.0 196.037994 44.0 205.196899 15.0 255.233307 13.0 259.243591 71.0 267.270386 20.0 279.233093 12.0 281.249115 64.0 283.266205 24.0 300.962006 16.0 303.233612 695.0 304.238007 37.0 305.248596 20.0 329.247406 11.0 331.265808 11.0 446.304901 53.0 464.314697 140.0 700.531189 43.0 750.545227 999.0 751.548218 109.0 768.558228 21.0 776.555176 24.0 794.569519 15.0 1538.161987 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335381 PEPMASS=525.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335381 SCANS=13842 59.013199 646.0 60.016499 20.0 61.017101 17.0 71.013 673.0 72.016899 38.0 72.992401 23.0 73.029099 84.0 81.034302 16.0 83.013496 18.0 85.0289 97.0 87.008202 51.0 89.024101 999.0 90.027702 51.0 91.028503 62.0 96.959801 86.0 97.029404 45.0 99.008301 24.0 101.0242 401.0 102.027603 16.0 109.0662 21.0 111.008499 155.0 113.0243 177.0 119.034798 55.0 125.024101 178.0 126.027397 50.0 127.028999 14.0 131.034897 376.0 140.012299 44.0 143.035095 22.0 149.046295 502.0 150.049194 16.0 151.049698 14.0 153.019806 57.0 155.035904 168.0 161.023102 18.0 161.046295 54.0 168.043503 58.0 169.046005 24.0 170.046906 14.0 183.066696 36.0 184.069305 21.0 191.055801 134.0 219.032593 15.0 233.066605 12.0 293.089691 82.0 294.09259 22.0 295.094696 64.0 317.088409 83.0 410.908997 11.0 479.215088 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335382 PEPMASS=511.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 332.183 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335382 SCANS=13843 53.8965 67.0 55.6129 69.0 59.0131 572.0 66.8237 65.0 71.013199 542.0 73.028999 138.0 78.958603 87.0 80.935204 70.0 82.084198 75.0 85.029099 173.0 89.024002 999.0 91.912903 282.0 99.086998 73.0 101.0242 799.0 112.985497 348.0 113.024399 342.0 119.034897 299.0 120.159897 92.0 124.351097 75.0 125.024002 104.0 131.0345 103.0 143.035202 138.0 161.045303 261.0 161.557098 85.0 169.014297 218.0 179.055893 369.0 221.067001 101.0 336.690094 87.0 388.167206 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335383 PEPMASS=535.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 374.2301 Da; putative annotation: N/A; putative formula: C19H34O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335383 SCANS=13844 55.018101 15.0 57.033901 35.0 59.0131 299.0 60.016499 13.0 71.013298 496.0 72.016701 16.0 73.028999 223.0 83.013397 117.0 85.029099 256.0 87.0084 23.0 87.555801 15.0 89.024101 180.0 91.914398 21.0 92.023598 14.0 94.932404 13.0 95.013496 51.0 96.787102 14.0 97.029198 26.0 99.008499 97.0 101.0242 770.0 101.027702 28.0 102.027603 39.0 107.3545 14.0 112.985603 20.0 113.024399 318.0 119.034897 59.0 125.024498 30.0 129.019302 22.0 131.0298 24.0 131.034897 751.0 132.038406 38.0 143.035004 51.0 159.029694 85.0 161.045395 382.0 162.048706 32.0 165.600601 13.0 177.176804 13.0 179.055801 19.0 179.071701 18.0 182.515594 14.0 294.283691 14.0 343.214111 13.0 344.674591 13.0 357.205292 19.0 357.22821 999.0 357.25119 26.0 358.231689 232.0 359.234406 24.0 489.270599 74.0 490.2724 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335384 PEPMASS=201.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 30.0203 Da; putative annotation: N/A; putative formula: H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335384 SCANS=13845 70.0299 35.0 72.009201 14.0 74.024803 15.0 82.030296 66.0 83.025497 17.0 84.045998 43.0 86.0252 54.0 88.041 31.0 96.010101 16.0 96.046204 12.0 97.041496 75.0 98.025497 47.0 103.052299 931.0 109.042 127.0 110.025902 41.0 111.057899 86.0 112.041901 16.0 113.037102 56.0 113.073402 404.0 125.035896 11.0 127.051903 966.0 128.055206 10.0 129.103897 13.0 139.0513 130.0 140.071594 14.0 153.029694 12.0 157.061005 104.0 158.081207 353.0 158.094101 16.0 159.076096 40.0 171.039703 999.0 172.043594 12.0 183.039307 45.0 183.112793 14.0 200.164597 18.0 201.050293 405.0 201.088104 13.0 201.167603 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335385 PEPMASS=651.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 472.2069 Da; putative annotation: N/A; putative formula: C32H29N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335385 SCANS=13846 51.603298 135.0 54.236698 136.0 59.013 999.0 67.511902 158.0 71.0131 784.0 85.022003 171.0 89.023903 798.0 101.024002 650.0 113.0243 695.0 118.989601 201.0 119.0345 554.0 148.725998 207.0 179.055893 232.0 192.127594 196.0 212.938797 209.0 221.068802 232.0 301.251007 223.0 345.97821 190.0 390.863312 195.0 453.236298 238.0 613.135071 213.0 615.282471 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335386 PEPMASS=625.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 446.3238 Da; putative annotation: N/A; putative formula: C24H46O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335386 SCANS=13847 59.013 437.0 64.660599 85.0 71.013199 505.0 73.0289 158.0 85.029099 168.0 87.417801 155.0 89.0242 152.0 89.478996 100.0 101.0243 469.0 113.024399 266.0 161.045303 242.0 167.557404 121.0 338.704803 113.0 356.422302 123.0 403.305603 333.0 510.588287 123.0 565.359192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335387 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A12:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335387 SCANS=13848 51.098701 149.0 51.334999 148.0 52.584301 173.0 57.310902 170.0 59.0131 999.0 69.568901 217.0 71.013199 409.0 73.391701 206.0 76.3797 247.0 85.007401 190.0 89.024101 401.0 101.024101 407.0 105.5093 184.0 130.210297 172.0 151.076599 250.0 153.092499 798.0 161.045593 292.0 233.218796 204.0 393.978607 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335388 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335388 SCANS=13849 59.012501 148.0 95.049103 11.0 108.039703 14.0 109.028297 76.0 109.064598 27.0 111.055199 11.0 119.049004 61.0 121.028297 50.0 121.064598 40.0 122.0364 23.0 123.043999 138.0 123.063301 13.0 124.039398 16.0 133.028305 13.0 135.044006 31.0 137.059799 240.0 137.070297 13.0 139.038696 11.0 148.052002 12.0 149.059799 999.0 151.039093 222.0 165.054794 87.0 167.053299 17.0 167.069901 13.0 167.082108 13.0 168.065796 11.0 181.049805 487.0 210.820602 12.0 211.043594 18.0 211.060501 349.0 211.081497 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335389 PEPMASS=533.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.1253 Da; putative annotation: N/A; putative formula: C20H17N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335389 SCANS=13850 51.747101 74.0 58.113998 69.0 59.012199 132.0 61.986698 121.0 67.7192 86.0 70.586601 76.0 71.012199 289.0 73.027901 90.0 74.220299 73.0 74.361504 79.0 80.344101 70.0 85.028 254.0 89.022797 126.0 96.958298 149.0 99.007103 83.0 101.023003 484.0 113.022903 999.0 117.017899 390.0 125.022697 139.0 143.033707 262.0 143.666794 87.0 161.044296 188.0 166.832199 91.0 188.962204 101.0 253.091797 189.0 397.134613 168.0 418.319489 86.0 487.166595 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335390 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335390 SCANS=13851 58.004601 25.0 59.009499 18.0 59.012501 705.0 59.015598 21.0 66.844803 11.0 71.008598 25.0 71.012398 515.0 72.991501 49.0 73.402702 11.0 75.1754 15.0 83.012299 17.0 85.028198 71.0 87.007401 41.0 87.135002 15.0 89.023003 999.0 89.141197 14.0 91.797997 29.0 91.8032 17.0 95.012398 37.0 101.023003 260.0 113.023003 245.0 114.054703 15.0 119.033699 273.0 121.809799 17.0 123.0439 27.0 135.044403 17.0 137.022903 34.0 153.0905 15.0 167.033493 21.0 179.053101 15.0 181.498703 14.0 192.238403 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335391 PEPMASS=427.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335391 SCANS=13852 52.91 177.0 59.012798 534.0 71.013 430.0 80.964302 562.0 83.012703 236.0 85.028297 409.0 89.0233 461.0 97.028999 265.0 101.023697 223.0 110.975998 173.0 113.023598 302.0 115.0392 167.0 125.023804 187.0 163.060394 393.0 189.128601 229.0 215.680496 181.0 225.527298 341.0 273.411713 202.0 295.440399 173.0 383.139099 225.0 427.128387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335392 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_068:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335392 SCANS=13853 54.128399 153.0 57.033401 306.0 59.012798 256.0 71.013199 285.0 72.992104 408.0 73.028397 192.0 85.028397 198.0 87.007103 999.0 99.0075 293.0 124.356499 157.0 278.534393 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335393 PEPMASS=729.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 550.1754 Da; putative annotation: N/A; putative formula: C33H22N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335393 SCANS=13854 51.539001 92.0 54.363701 102.0 59.012699 553.0 59.301998 94.0 60.1731 94.0 60.963699 88.0 61.987202 583.0 67.878403 96.0 71.012703 263.0 72.462502 97.0 72.888603 110.0 74.603203 94.0 76.894203 100.0 89.023201 418.0 97.063797 120.0 101.023201 115.0 102.643799 90.0 113.023102 240.0 115.763496 101.0 119.033798 140.0 119.905403 113.0 123.372398 111.0 134.329895 114.0 135.104401 105.0 137.585602 96.0 161.044693 121.0 162.938797 104.0 179.054703 321.0 191.199799 102.0 268.645386 125.0 329.730286 110.0 341.107391 999.0 342.240692 125.0 347.821198 120.0 436.879913 117.0 485.845886 111.0 492.544708 130.0 493.990112 107.0 527.009888 104.0 691.005188 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335394 PEPMASS=369.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 200.0092 Da; putative annotation: N/A; putative formula: C4H9O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:7954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335394 SCANS=13855 78.958298 228.0 96.969704 999.0 138.980499 113.0 150.981598 77.0 152.997604 14.0 158.925797 188.0 162.9823 48.0 173.044098 30.0 176.936005 137.0 180.993393 135.0 192.995193 12.0 194.837296 16.0 199.0047 319.0 235.009201 44.0 253.012894 75.0 260.947601 19.0 271.024597 500.0 278.976105 43.0 350.990906 40.0 369.00061 974.0 369.052002 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335395 PEPMASS=490.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 261.0862 Da; putative annotation: N/A; putative formula: C11H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335395 SCANS=13856 96.968002 385.0 128.036606 137.0 138.9785 107.0 146.044296 73.0 180.063904 204.0 210.998795 569.0 212.003906 88.0 229.012894 345.0 242.065506 95.0 259.015106 724.0 259.026306 97.0 260.026001 948.0 340.047913 112.0 490.085114 999.0 490.1026 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335396 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 293.1111 Da; putative annotation: N/A; putative formula: C11H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335396 SCANS=13857 71.012604 266.0 72.991798 18.0 73.028297 92.0 83.012604 80.0 85.028297 147.0 87.007599 12.0 89.023201 73.0 99.007599 61.0 99.0438 18.0 101.0233 486.0 103.039001 27.0 103.919098 31.0 104.926804 28.0 112.984497 27.0 113.0233 176.0 116.927299 33.0 119.033897 25.0 125.023499 21.0 129.018402 36.0 137.0233 11.0 143.034302 35.0 145.028397 29.0 145.049805 11.0 152.010895 40.0 153.018494 27.0 159.029297 60.0 161.044693 333.0 162.048096 12.0 163.038498 18.0 171.102005 47.0 175.039398 25.0 178.026093 28.0 179.055206 34.0 193.049896 68.0 231.102493 23.0 263.150208 999.0 264.154205 83.0 275.092804 33.0 325.037903 49.0 409.209198 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335397 PEPMASS=254.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 144.0422 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335397 SCANS=13858 59.0126 13.0 66.0336 999.0 68.157303 18.0 80.049301 90.0 94.028702 20.0 95.012604 62.0 96.959 15.0 99.043999 12.0 106.028503 24.0 108.044296 359.0 110.023598 996.0 114.037201 100.0 122.059998 14.0 122.096397 13.0 124.0392 56.0 132.044296 15.0 136.003204 47.0 136.039398 248.0 136.075607 12.0 140.034302 17.0 148.0755 14.0 150.055099 11.0 154.013901 125.0 154.050095 800.0 164.071304 17.0 166.086395 68.0 168.065704 69.0 176.070999 85.0 192.066498 18.0 210.058701 313.0 210.077103 199.0 210.111603 10.0 236.056305 15.0 254.066803 762.0 254.102997 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335398 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 172.0739 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335398 SCANS=13859 54.305 39.0 59.013302 999.0 68.797401 39.0 69.841797 40.0 71.013496 291.0 73.029099 95.0 76.994797 39.0 83.013702 64.0 85.029297 118.0 89.024597 58.0 96.960197 202.0 101.024597 152.0 113.024597 97.0 129.019806 59.0 161.0457 285.0 194.843994 51.0 201.432602 50.0 213.916794 50.0 246.112793 47.0 261.382812 47.0 291.109497 472.0 351.182709 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335399 PEPMASS=253.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:4186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335399 SCANS=13860 53.051201 62.0 55.0186 126.0 57.034199 80.0 58.0056 67.0 59.013599 683.0 59.1134 63.0 61.988201 93.0 71.013702 999.0 72.993301 103.0 73.029297 223.0 83.013603 103.0 85.029198 390.0 89.024101 272.0 91.039803 175.0 94.968201 63.0 97.062698 67.0 99.0084 89.0 101.0242 769.0 113.0243 374.0 119.0345 154.0 152.667099 65.0 159.029999 108.0 161.045502 410.0 215.2966 289.0 227.1884 69.0 240.605606 65.0 253.092697 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335400 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample9_L1_Media_SNNEG:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335400 SCANS=13861 65.038498 50.0 65.737701 15.0 71.302498 14.0 78.242897 15.0 83.012703 55.0 91.017601 23.0 98.998802 20.0 107.049103 152.0 109.028397 166.0 123.080704 21.0 130.991898 92.0 133.028702 26.0 135.007797 80.0 136.015503 35.0 137.022995 16.0 151.024307 26.0 151.0392 999.0 151.075699 59.0 151.112 91.0 153.0186 30.0 154.991394 27.0 169.163895 15.0 177.018707 182.0 188.802994 17.0 194.904495 24.0 194.986099 16.0 195.008102 23.0 195.029297 847.0 195.050095 16.0 195.064606 45.0 195.101196 70.0 195.138199 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335401 PEPMASS=515.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 336.0695 Da; putative annotation: N/A; putative formula: C12H16O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335401 SCANS=13862 52.7076 46.0 52.990501 42.0 59.0135 111.0 64.329597 41.0 68.162697 40.0 71.013603 158.0 71.778801 43.0 73.040497 108.0 85.513496 48.0 88.952301 53.0 89.0243 408.0 89.574898 45.0 92.061203 60.0 92.066299 50.0 99.008904 155.0 101.024399 452.0 101.833099 43.0 111.008797 78.0 111.417 46.0 113.024498 239.0 119.034698 99.0 119.920502 49.0 127.040001 53.0 143.034607 82.0 144.991394 171.0 145.014603 999.0 145.025406 189.0 145.050598 56.0 145.0616 133.0 161.045303 214.0 179.056595 150.0 205.071701 94.0 339.604889 56.0 392.761414 51.0 404.406097 51.0 405.434601 52.0 464.761505 55.0 512.434692 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335402 PEPMASS=729.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.1851 Da; putative annotation: N/A; putative formula: C35H29N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335402 SCANS=13863 59.0135 34.0 71.013702 55.0 73.029404 82.0 83.013603 30.0 87.008102 12.0 89.0242 108.0 92.0634 23.0 97.029404 106.0 101.0243 299.0 112.538696 12.0 113.0243 40.0 115.040001 33.0 119.034798 48.0 121.846497 12.0 125.023598 15.0 131.0354 19.0 132.270599 11.0 143.035004 179.0 161.0345 11.0 161.045395 999.0 178.963593 14.0 179.056 482.0 185.304092 12.0 263.077087 17.0 280.101501 12.0 307.914001 13.0 341.108398 102.0 387.109589 19.0 449.848602 14.0 512.970276 12.0 600.064392 12.0 615.52948 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335403 PEPMASS=412.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 135.8933 Da; putative annotation: N/A; putative formula: C2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083706:6-mix_Neg_end:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335403 SCANS=13864 55.469002 10.0 68.990097 17.0 77.961502 15.0 78.185699 11.0 87.922997 15.0 106.040703 13.0 112.985199 85.0 122.072304 11.0 136.028793 11.0 146.9384 12.0 198.936295 14.0 213.115402 13.0 231.969498 12.0 269.017395 13.0 277.077698 999.0 278.080688 137.0 303.013397 68.0 321.022888 429.0 322.025696 53.0 366.974487 344.0 367.977692 67.0 368.990112 213.0 369.991211 20.0 384.985413 454.0 385.987915 93.0 412.981415 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335404 PEPMASS=953.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 612.3537 Da; putative annotation: N/A; putative formula: C34H44N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335404 SCANS=13865 66.720802 63.0 67.1763 65.0 69.546898 78.0 70.804298 69.0 71.012901 567.0 73.028603 85.0 82.165001 73.0 85.028503 133.0 86.432297 74.0 89.023499 548.0 101.023499 529.0 111.007698 108.0 113.023598 336.0 116.166702 85.0 119.034103 153.0 129.018494 97.0 131.034195 163.0 143.033997 80.0 149.044907 143.0 153.217896 68.0 161.044907 151.0 191.055801 107.0 191.568497 74.0 254.425903 64.0 395.862701 71.0 467.301208 164.0 555.328003 83.0 629.355286 384.0 650.034973 75.0 743.384827 119.0 761.397217 212.0 775.414185 145.0 792.507202 78.0 907.458008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335405 PEPMASS=773.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 594.3433 Da; putative annotation: N/A; putative formula: C42H46N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335405 SCANS=13866 53.9664 201.0 56.369801 239.0 59.012901 934.0 61.354 209.0 66.264603 198.0 71.012901 732.0 73.028603 372.0 80.433998 220.0 82.915001 193.0 85.028603 237.0 85.144203 227.0 86.690697 218.0 89.023598 569.0 99.286301 201.0 101.023598 999.0 101.8685 212.0 111.007896 376.0 113.023499 657.0 127.003098 321.0 159.029297 460.0 161.0448 687.0 166.508301 220.0 209.802994 267.0 220.966003 306.0 279.136414 252.0 326.828705 245.0 467.30069 806.0 496.821198 256.0 548.505371 208.0 613.359985 753.0 722.283081 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335406 PEPMASS=684.728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 19.5135 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC1:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335406 SCANS=13867 78.958702 33.0 128.035995 70.0 146.050507 30.0 161.043106 104.0 167.054306 21.0 179.054596 88.0 257.070709 40.0 257.079315 99.0 281.095306 103.0 331.156006 15.0 334.093811 15.0 341.10849 38.0 383.1138 217.0 383.128693 121.0 410.127502 50.0 411.118408 33.0 485.1521 45.0 503.179413 18.0 540.160095 134.0 589.203918 40.0 665.221802 999.0 669.203125 170.0 684.243103 65.0 684.258606 22.0 684.298218 22.0 684.373413 172.0 684.5979 301.0 684.736877 86.0 684.793518 237.0 684.832275 108.0 684.915894 75.0 684.933289 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335407 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335407 SCANS=13868 59.013 239.0 59.016602 14.0 71.012901 136.0 73.028801 18.0 83.012901 28.0 85.028397 17.0 89.023399 267.0 101.0233 999.0 101.031197 30.0 101.035202 23.0 113.023201 70.0 119.033699 463.0 119.043602 11.0 131.0336 64.0 143.0336 23.0 147.028397 19.0 149.044205 48.0 163.059601 461.0 173.548203 28.0 179.054199 38.0 191.018097 56.0 191.054504 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335408 PEPMASS=246.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 43.982 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335408 SCANS=13869 123.089798 12.0 127.093201 158.0 128.079102 59.0 131.078201 10.0 158.108704 283.0 165.080994 11.0 166.093903 41.0 167.1026 76.0 183.1035 16.0 200.072693 19.0 202.089706 999.0 203.127502 74.0 211.037598 25.0 211.937897 13.0 217.166504 12.0 219.078201 11.0 227.238693 23.0 228.298004 18.0 229.078796 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335409 PEPMASS=418.893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 113.9833 Da; putative annotation: N/A; putative formula: H-1N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335409 SCANS=13870 175.094803 23.0 257.031494 12.0 273.026703 11.0 287.804596 45.0 288.956696 297.0 289.937897 50.0 302.985596 50.0 304.904205 999.0 305.988312 47.0 307.042694 24.0 328.118286 112.0 328.823792 603.0 329.89801 75.0 345.961304 41.0 346.955597 53.0 364.795013 10.0 372.797302 31.0 373.752594 37.0 374.747406 25.0 383.9039 16.0 396.13681 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335410 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.0893 Da; putative annotation: N/A; putative formula: C15H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335410 SCANS=13871 58.510201 55.0 59.012299 230.0 66.979797 65.0 71.012199 724.0 73.028099 194.0 75.988503 68.0 85.028099 233.0 89.018402 63.0 89.022903 369.0 90.8638 84.0 99.007103 106.0 99.866699 58.0 101.023003 642.0 113.023399 341.0 119.0336 96.0 127.289101 65.0 137.465195 65.0 151.002396 80.0 159.028305 75.0 159.732101 73.0 161.023499 176.0 161.044495 593.0 175.039993 80.0 186.415894 63.0 189.018799 382.0 203.033798 92.0 243.067093 166.0 261.076599 372.0 271.061005 921.0 423.129303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335411 PEPMASS=443.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',4'-Dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxychalcone (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:4101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335411 SCANS=13872 50.615398 29.0 68.093002 35.0 93.033096 185.0 102.955498 223.0 112.9841 82.0 125.698502 34.0 139.039001 38.0 154.641296 34.0 165.266693 37.0 180.454697 30.0 183.099503 32.0 188.195496 31.0 192.266907 35.0 201.091705 55.0 234.912796 41.0 254.059601 44.0 267.249298 39.0 269.081787 876.0 281.082397 312.0 337.056305 107.0 375.123688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335412 PEPMASS=466.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 291.1831 Da; putative annotation: N/A; putative formula: C17H25NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335412 SCANS=13873 53.774601 30.0 54.3139 30.0 57.0331 89.0 57.398499 31.0 59.012501 519.0 59.0909 35.0 64.4832 32.0 67.325798 37.0 71.012299 296.0 72.9916 80.0 73.027901 42.0 74.228897 34.0 75.007202 151.0 79.1297 37.0 83.130203 35.0 85.028 651.0 87.007301 199.0 89.022903 142.0 95.012497 161.0 99.007202 296.0 103.868103 40.0 109.860901 41.0 113.022903 482.0 115.0019 49.0 117.017799 123.0 121.027901 120.0 127.0746 40.0 132.860901 41.0 175.024094 58.0 176.917496 42.0 179.104507 45.0 179.240204 35.0 201.854004 40.0 236.406006 39.0 261.226898 38.0 275.153107 999.0 290.177002 355.0 466.209503 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335413 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 164.0687 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335413 SCANS=13874 57.081699 41.0 58.0047 45.0 59.012402 782.0 61.9869 137.0 71.012398 589.0 71.593803 38.0 72.992104 111.0 73.028099 125.0 85.028099 209.0 87.007202 75.0 89.023003 996.0 92.177803 136.0 95.0924 42.0 96.958702 353.0 97.958397 61.0 98.954803 120.0 101.023102 405.0 113.022903 114.0 128.958405 68.0 131.033798 146.0 149.044403 300.0 163.060196 191.0 181.070694 529.0 182.0737 75.0 191.055206 442.0 192.058304 225.0 193.058197 60.0 231.041794 122.0 312.004791 63.0 313.087189 52.0 313.114502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335414 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 176.0685 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:8430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335414 SCANS=13875 56.083801 14.0 56.122501 13.0 61.556999 14.0 61.9869 276.0 63.022598 62.0 65.0019 69.0 72.991699 71.0 73.671799 17.0 75.948303 14.0 83.012299 87.0 106.038803 15.0 107.012497 182.0 109.3396 16.0 109.737 21.0 118.248001 15.0 123.957199 15.0 125.023003 31.0 127.437103 16.0 132.134003 18.0 140.979401 44.0 151.002594 999.0 152.006104 43.0 160.391602 17.0 169.013306 129.0 180.940506 54.0 183.029205 75.0 190.784698 18.0 191.945496 36.0 208.935593 197.0 236.990799 17.0 284.016113 21.0 306.829895 17.0 313.056793 335.0 314.060211 54.0 345.082611 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335415 PEPMASS=371.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100904 D-(-)-Mannitol|Mannite|Cordycepic acid|Manita|Manicol|Mannidex|Osmosal|Diosmol|Isotol|Mannigen|Mannitolum|Resectisol|Manna sugar|1,2,3,4,5,6-Hexanehexol|Osmitrol (delta mass: 190.0643 Da; putative annotation: N/A; putative formula: C12H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335415 SCANS=13876 51.205002 12.0 59.012402 113.0 61.008801 58.0 61.987 43.0 69.033096 19.0 71.012497 233.0 73.028099 42.0 75.003098 19.0 75.007301 572.0 76.010902 17.0 85.009003 24.0 85.028099 82.0 87.007301 78.0 89.023003 106.0 90.054497 13.0 95.012604 14.0 97.027901 15.0 101.023102 110.0 101.152298 20.0 105.017998 41.0 112.984398 21.0 113.023003 83.0 115.019402 41.0 119.034103 24.0 131.034698 21.0 136.189499 14.0 142.905899 15.0 163.023499 120.0 163.060104 32.0 165.039703 39.0 171.046295 20.0 181.070999 302.0 182.074799 30.0 188.060394 17.0 189.056595 130.0 191.055695 39.0 191.072906 38.0 202.901794 20.0 206.071106 20.0 207.067505 151.0 369.121796 18.0 370.141205 156.0 371.136993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335416 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 312.1214 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:9899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335416 SCANS=13877 52.9011 39.0 59.012402 254.0 60.3078 35.0 61.9869 149.0 71.012497 306.0 73.028 49.0 73.169296 40.0 75.007401 53.0 75.843102 38.0 79.836601 44.0 85.028 52.0 87.007301 101.0 89.023003 353.0 89.993301 44.0 99.694702 50.0 101.022697 261.0 112.984001 109.0 113.023102 170.0 119.033897 160.0 121.028297 999.0 135.044296 210.0 143.034698 61.0 146.960297 59.0 161.0448 125.0 174.954697 87.0 179.055298 332.0 182.154495 47.0 190.986801 153.0 191.055603 57.0 218.981903 314.0 221.065994 103.0 286.969391 128.0 323.098206 126.0 398.80899 51.0 433.260986 248.0 434.267609 66.0 445.131897 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335417 PEPMASS=655.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 194.0571 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:8875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335417 SCANS=13878 52.019901 24.0 58.024502 22.0 59.0131 42.0 59.574799 31.0 65.050499 28.0 68.273598 24.0 71.192101 25.0 83.049698 371.0 84.053101 45.0 88.764801 26.0 89.024101 48.0 116.958199 25.0 121.029404 249.0 126.916702 35.0 138.755493 30.0 147.045197 43.0 161.024002 41.0 169.014008 66.0 189.091904 740.0 190.095596 105.0 191.057007 32.0 193.050293 838.0 194.053802 118.0 205.086807 129.0 310.031891 30.0 311.128601 999.0 312.132599 219.0 393.395294 31.0 402.959686 29.0 425.899902 30.0 461.180511 41.0 526.442505 33.0 563.989624 35.0 611.217773 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335418 PEPMASS=337.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid - 40.0 eV (delta mass: 168.0058 Da; putative annotation: N/A; putative formula: C7H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335418 SCANS=13879 53.8941 43.0 60.467602 53.0 67.018997 108.0 69.0345 63.0 74.535599 54.0 78.087799 50.0 78.959099 999.0 79.018898 95.0 93.369698 60.0 95.013901 582.0 96.959999 160.0 96.969704 563.0 97.029198 64.0 110.288597 58.0 111.1707 50.0 123.008797 930.0 123.151802 58.0 125.024498 693.0 129.395905 58.0 130.031494 67.0 141.019501 93.0 151.514008 67.0 157.796402 56.0 166.998703 269.0 169.014008 597.0 198.918304 84.0 297.231506 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335419 PEPMASS=463.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 122.1092 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335419 SCANS=13880 54.743698 43.0 59.013901 999.0 61.069801 43.0 62.3955 43.0 68.874802 46.0 68.995796 533.0 71.013802 197.0 73.029503 144.0 76.987 48.0 82.741501 47.0 85.0299 74.0 87.900902 56.0 91.457603 108.0 91.463501 139.0 94.635201 66.0 100.934097 95.0 101.024696 117.0 104.862099 59.0 112.985603 234.0 139.112793 219.0 163.501801 62.0 170.703201 59.0 170.927505 61.0 181.122101 115.0 183.102707 640.0 237.098602 81.0 254.1689 99.0 255.159607 138.0 269.174896 93.0 333.48349 67.0 445.208313 101.0 463.218109 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335420 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 234.1465 Da; putative annotation: N/A; putative formula: C11H22O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F3_Cucumber:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335420 SCANS=13881 55.018002 58.0 57.033501 50.0 59.013302 388.0 69.033501 10.0 71.013199 562.0 72.9925 18.0 73.025002 15.0 73.028801 361.0 75.0084 21.0 78.958702 138.0 83.013603 113.0 85.028999 287.0 87.008301 14.0 89.0243 102.0 91.958298 11.0 94.107201 11.0 95.013397 18.0 97.029404 14.0 99.008598 140.0 101.024498 636.0 101.031097 22.0 102.948799 15.0 111.0084 15.0 112.985901 17.0 113.024803 269.0 118.905602 10.0 125.0243 23.0 129.020004 13.0 131.035202 13.0 143.035202 16.0 146.939499 14.0 152.996994 66.0 153.019897 39.0 154.973907 12.0 159.029999 65.0 161.025101 12.0 161.046295 214.0 168.043594 17.0 175.097397 48.0 197.081207 14.0 233.066696 18.0 263.149292 999.0 363.791901 11.0 395.193787 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335421 PEPMASS=502.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 321.1577 Da; putative annotation: N/A; putative formula: C17H23NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A1:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335421 SCANS=13882 58.224701 151.0 59.013199 608.0 71.013397 858.0 73.029099 401.0 83.013603 188.0 85.029297 323.0 89.024399 258.0 99.008598 196.0 101.024498 999.0 103.040199 173.0 103.1334 175.0 113.024002 366.0 139.324997 169.0 161.046097 762.0 163.061707 531.0 205.072006 328.0 226.659698 180.0 288.616394 166.0 313.166107 772.0 313.670197 173.0 444.130005 193.0 452.827911 215.0 459.2258 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335422 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0253 Da; putative annotation: N/A; putative formula: C8H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335422 SCANS=13883 61.9869 21.0 85.028 77.0 134.036102 209.0 147.028793 14.0 149.059692 138.0 178.026199 78.0 191.019104 65.0 192.958099 16.0 193.049896 999.0 193.131607 17.0 194.053299 23.0 209.029694 153.0 355.064209 13.0 355.105988 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335423 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 196.0741 Da; putative annotation: N/A; putative formula: C3H12N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep3:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335423 SCANS=13884 56.57 21.0 56.9543 22.0 58.004902 27.0 59.009602 44.0 59.012402 999.0 65.917702 27.0 69.984001 79.0 71.012398 551.0 71.966103 24.0 73.027802 46.0 80.963898 31.0 83.048599 36.0 85.028 50.0 89.023003 960.0 89.027603 17.0 89.028603 31.0 92.4049 21.0 94.089203 23.0 95.030602 25.0 97.297302 65.0 99.007103 25.0 101.023003 178.0 103.038803 103.0 112.984398 32.0 119.033997 139.0 119.041298 23.0 120.554901 23.0 127.039101 83.0 145.049301 142.0 146.959396 27.0 163.060196 324.0 170.862503 22.0 174.955505 74.0 178.947601 52.0 178.9944 28.0 209.066193 33.0 263.038086 78.0 269.204895 22.0 279.446198 25.0 286.156006 28.0 355.595093 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335424 PEPMASS=669.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.0111 Da; putative annotation: N/A; putative formula: C10H16O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335424 SCANS=13885 59.012501 564.0 61.9869 184.0 71.012398 47.0 75.007301 40.0 78.957703 51.0 83.049103 27.0 84.989502 50.0 89.022903 191.0 91.020599 432.0 101.023102 137.0 103.002502 109.0 103.038696 126.0 113.023399 39.0 115.038803 52.0 119.0336 46.0 141.054001 157.0 152.994995 199.0 155.070496 29.0 165.040497 197.0 179.055695 292.0 213.397202 28.0 223.028503 44.0 242.175995 27.0 255.233398 155.0 279.234497 90.0 281.246796 189.0 282.252899 91.0 283.242706 29.0 283.247314 33.0 283.265289 815.0 284.267395 123.0 303.2323 110.0 325.184113 29.0 326.187714 28.0 327.2323 37.0 331.264008 148.0 341.108612 999.0 363.091309 146.0 386.293091 182.0 419.256805 155.0 420.260101 46.0 423.114288 26.0 437.266388 142.0 445.093109 131.0 485.008911 26.0 521.285095 57.0 527.096313 36.0 608.59729 27.0 669.397522 32.0 669.463074 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335425 PEPMASS=684.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 343.8511 Da; putative annotation: N/A; putative formula: N4O10S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335425 SCANS=13886 53.8419 17.0 59.011002 25.0 59.012501 433.0 59.014 23.0 61.9869 36.0 66.052299 206.0 71.012398 29.0 84.989502 17.0 89.022903 219.0 89.041298 22.0 96.920502 33.0 101.023102 67.0 113.022797 60.0 115.038803 87.0 116.971001 36.0 118.9683 101.0 119.033798 128.0 121.028198 201.0 141.015396 22.0 143.034103 30.0 152.9944 67.0 161.044006 32.0 171.101898 25.0 179.055801 220.0 180.058807 91.0 221.1185 104.0 253.217407 88.0 255.233994 130.0 279.2323 66.0 280.235291 18.0 281.248199 183.0 282.252899 21.0 283.263 256.0 284.267395 176.0 299.200989 79.0 303.2323 21.0 312.410797 17.0 341.108612 999.0 342.111786 905.0 342.225586 33.0 343.113495 196.0 405.223114 102.0 429.327698 17.0 480.306885 27.0 593.12677 34.0 594.122681 283.0 595.119019 305.0 632.483582 78.0 634.411682 18.0 667.487793 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335426 PEPMASS=404.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 225.0808 Da; putative annotation: N/A; putative formula: C7H11N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335426 SCANS=13887 44.9953 28.0 59.011902 126.0 61.986 999.0 69.032402 10.0 71.011597 152.0 72.0158 15.0 73.0271 271.0 74.030998 16.0 81.031998 28.0 83.011101 36.0 87.005699 17.0 89.022903 395.0 90.0242 33.0 91.025703 28.0 97.027802 242.0 98.0299 20.0 101.021797 455.0 102.025703 51.0 103.028999 29.0 104.0299 17.0 113.021698 124.0 115.037201 57.0 119.0326 107.0 120.034401 15.0 121.0373 13.0 125.0215 27.0 131.033493 20.0 143.033707 97.0 144.033798 11.0 149.043793 19.0 161.044296 335.0 162.046402 24.0 163.044403 20.0 164.050903 20.0 179.054794 178.0 180.058502 15.0 181.057495 30.0 182.059204 17.0 221.064407 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335427 PEPMASS=442.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:5151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335427 SCANS=13888 59.013199 109.0 71.013397 87.0 72.992599 11.0 83.013496 12.0 85.029297 10.0 87.0084 21.0 88.011902 50.0 89.0242 204.0 100.040298 113.0 101.024399 114.0 112.040398 40.0 113.024399 55.0 119.034897 156.0 128.035095 13.0 142.051407 10.0 143.034897 21.0 161.045502 28.0 179.056198 94.0 202.072296 89.0 382.13559 999.0 442.156097 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335428 PEPMASS=335.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 153.044 Da; putative annotation: N/A; putative formula: C8H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335428 SCANS=13889 58.028198 21.0 61.352901 13.0 71.154602 11.0 72.007599 14.0 80.963997 23.0 90.797897 12.0 125.071602 44.0 127.050301 140.0 128.033798 462.0 143.0811 26.0 147.044907 89.0 151.024704 13.0 164.071701 999.0 164.085693 21.0 169.059998 13.0 170.045502 79.0 194.623001 12.0 202.592606 11.0 231.114807 51.0 249.124603 19.0 257.09259 85.0 265.05011 18.0 267.075195 20.0 275.104889 171.0 317.115814 27.0 335.12619 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335429 PEPMASS=311.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.0784 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run147:scan:3894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335429 SCANS=13890 51.001701 24.0 51.318001 21.0 54.1409 22.0 56.5145 25.0 57.819599 22.0 59.013302 63.0 71.013298 137.0 73.0289 42.0 79.970596 23.0 85.029099 48.0 89.024101 211.0 101.0243 129.0 113.024498 95.0 119.034897 127.0 143.034698 35.0 149.081894 206.0 161.045502 73.0 179.056702 62.0 183.0121 71.0 311.134186 662.0 311.168793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335430 PEPMASS=459.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 280.1697 Da; putative annotation: N/A; putative formula: C15H25N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335430 SCANS=13891 59.014198 999.0 71.014198 531.0 73.030403 271.0 80.260696 205.0 88.018097 189.0 89.024597 477.0 101.025002 456.0 119.037003 188.0 124.455101 215.0 149.786194 212.0 161.045593 254.0 415.118988 241.0 459.22879 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335431 PEPMASS=579.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 386.3549 Da; putative annotation: N/A; putative formula: C27H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC5_3:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335431 SCANS=13892 55.0186 52.0 57.034302 55.0 59.013699 330.0 64.053802 20.0 64.379204 45.0 64.469704 18.0 67.018799 19.0 68.998299 25.0 71.013901 306.0 71.433098 18.0 72.993202 55.0 73.714104 21.0 75.008904 147.0 81.035103 44.0 83.014 23.0 83.867302 18.0 85.029999 183.0 85.277199 22.0 87.0093 130.0 91.976601 39.0 95.014801 37.0 99.009903 90.0 113.025803 69.0 122.038597 34.0 248.781799 23.0 260.070099 19.0 361.347687 74.0 403.35849 634.0 579.297913 46.0 579.390686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335432 PEPMASS=322.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Phe (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C10:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335432 SCANS=13893 68.995499 34.0 72.0093 59.0 73.040802 59.0 87.056396 32.0 91.055298 16.0 97.040703 44.0 99.056198 26.0 111.056297 30.0 112.985397 29.0 118.066399 69.0 126.067497 132.0 127.051399 142.0 144.078094 999.0 147.045502 218.0 157.061798 15.0 164.072098 566.0 177.1035 38.0 248.140305 45.0 278.11499 10.0 292.130707 983.0 304.131104 27.0 322.102814 13.0 322.141388 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335433 PEPMASS=503.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 324.0727 Da; putative annotation: N/A; putative formula: C13H26O-1P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335433 SCANS=13894 58.005402 19.0 59.013199 119.0 71.013397 230.0 72.992699 40.0 73.029297 11.0 78.958603 999.0 83.013496 13.0 85.029198 53.0 87.0084 66.0 89.0242 200.0 95.013603 23.0 96.969398 48.0 101.024399 135.0 113.024399 74.0 119.034798 55.0 119.985603 40.0 131.035004 11.0 135.0448 20.0 143.034195 22.0 161.045593 52.0 161.995697 19.0 179.032593 10.0 179.056 225.0 221.066406 89.0 222.016098 12.0 240.027893 32.0 282.037994 121.0 300.045013 16.0 323.093811 18.0 341.108887 15.0 503.121613 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335434 PEPMASS=759.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 374.3034 Da; putative annotation: N/A; putative formula: C21H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ar.el._2-B,1_01_16842:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335434 SCANS=13895 63.736301 44.0 101.028999 47.0 115.002998 49.0 137.0289 191.0 138.029007 56.0 155.033997 166.0 173.041702 44.0 197.173904 42.0 206.046097 49.0 214.073105 47.0 214.6008 51.0 217.052307 65.0 229.146103 54.0 235.081894 50.0 241.088898 64.0 243.062103 44.0 251.069702 62.0 253.150406 44.0 259.126312 52.0 262.977203 62.0 266.056 49.0 267.071503 102.0 282.093994 307.0 283.091705 45.0 288.070404 41.0 294.049805 53.0 297.113586 620.0 298.111206 42.0 299.1026 58.0 300.063904 69.0 308.0672 75.0 311.049896 99.0 315.085693 152.0 316.090393 133.0 318.089905 41.0 323.110596 51.0 325.962006 41.0 326.082397 365.0 335.103302 212.0 336.095215 72.0 341.099915 999.0 342.099213 144.0 352.116394 41.0 353.099487 136.0 367.080109 891.0 368.092407 88.0 377.102509 41.0 387.176086 42.0 435.293488 59.0 495.190704 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335435 PEPMASS=374.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 195.1628 Da; putative annotation: N/A; putative formula: C12H21NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:2237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335435 SCANS=13896 54.537498 21.0 55.0182 29.0 56.630901 20.0 56.793499 20.0 59.013302 428.0 71.011597 38.0 71.013397 460.0 73.029099 125.0 83.007301 26.0 83.013603 39.0 85.029297 117.0 85.961098 21.0 89.0243 279.0 92.038803 151.0 92.435097 23.0 99.008797 35.0 101.024399 511.0 113.024498 243.0 119.034897 138.0 121.4953 23.0 143.034698 30.0 159.0298 63.0 161.045593 251.0 171.349304 25.0 190.409103 24.0 212.165894 354.0 219.304901 25.0 225.275299 24.0 242.383194 26.0 270.949188 22.0 277.891296 25.0 353.688385 23.0 374.218689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335436 PEPMASS=369.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335436 SCANS=13897 57.033298 35.0 59.012501 187.0 67.017403 11.0 71.012497 127.0 72.991699 32.0 73.028099 22.0 75.007301 77.0 85.028099 266.0 85.033203 14.0 87.007401 71.0 89.022903 45.0 95.012604 65.0 97.028198 58.0 99.007301 121.0 103.002197 32.0 113.023102 220.0 113.030998 10.0 115.002403 39.0 117.018204 39.0 129.018204 28.0 134.035995 11.0 135.044006 26.0 137.059601 156.0 151.075394 11.0 157.013397 12.0 164.046906 44.0 175.024506 39.0 178.062698 226.0 191.070007 17.0 193.050507 56.0 193.086304 999.0 269.140503 13.0 289.124207 26.0 369.077698 12.0 369.118713 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335437 PEPMASS=419.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 244.2037 Da; putative annotation: N/A; putative formula: C14H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335437 SCANS=13898 55.0173 16.0 55.739799 14.0 57.033199 142.0 59.012402 332.0 61.054699 16.0 63.743099 14.0 70.221901 15.0 70.593903 15.0 71.012398 468.0 72.9916 136.0 73.028099 24.0 75.007301 653.0 75.310097 17.0 83.012199 21.0 85.022797 24.0 85.028 577.0 85.033401 17.0 85.064598 23.0 85.562698 15.0 87.007301 202.0 89.022797 109.0 89.942802 16.0 91.486298 17.0 95.012497 32.0 99.007401 93.0 103.002296 20.0 113.023003 446.0 115.002296 24.0 117.017899 41.0 122.515999 24.0 129.017807 44.0 130.207993 18.0 141.127197 44.0 157.013 30.0 157.168503 16.0 175.0242 31.0 197.190598 59.0 205.991302 19.0 225.185104 115.0 227.160507 17.0 243.196304 459.0 301.198486 25.0 401.216797 23.0 419.227814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335438 PEPMASS=565.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platanionoside C (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335438 SCANS=13899 58.004799 26.0 59.012402 67.0 67.841202 25.0 71.012497 232.0 73.028099 66.0 85.028198 46.0 87.007599 30.0 89.023201 303.0 96.603699 23.0 99.0075 95.0 101.023102 225.0 101.591499 21.0 111.844597 26.0 113.0233 110.0 115.038399 27.0 116.927002 29.0 119.033501 34.0 123.080597 91.0 125.023201 54.0 131.033707 71.0 137.097 36.0 139.003204 23.0 143.034195 32.0 149.0448 74.0 161.044693 100.0 163.111893 88.0 167.557404 25.0 179.054794 34.0 189.128006 174.0 191.054703 30.0 207.138306 183.0 225.149307 32.0 233.066406 72.0 235.059799 26.0 293.088287 48.0 336.516205 28.0 519.244812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335439 PEPMASS=187.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 27.0224 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335439 SCANS=13900 125.058502 316.0 125.096298 101.0 126.066902 25.0 126.100098 76.0 131.036499 52.0 131.044601 78.0 132.047104 260.0 144.045502 95.0 145.022903 27.0 147.026993 110.0 160.041397 999.0 169.048294 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335440 PEPMASS=680.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 244.0937 Da; putative annotation: N/A; putative formula: C15H18O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335440 SCANS=13901 119.052002 104.0 145.029999 39.0 206.048096 39.0 290.184814 111.0 316.165985 512.0 322.220612 39.0 356.147308 10.0 431.172211 17.0 436.225494 999.0 437.226715 143.0 578.316589 52.0 580.270813 13.0 680.301819 71.0 680.344116 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335441 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 43.0312 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D7_NEG:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335441 SCANS=13902 52.1082 163.0 52.626999 181.0 54.680801 191.0 55.388302 141.0 55.497601 142.0 57.714699 146.0 58.242901 140.0 63.729301 153.0 65.073799 153.0 72.550102 158.0 88.129898 164.0 88.639801 154.0 92.049599 611.0 131.772202 171.0 134.060196 999.0 135.029907 503.0 142.049805 577.0 143.468903 173.0 156.667999 185.0 160.025299 184.0 174.220901 149.0 178.035599 687.0 178.049805 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335442 PEPMASS=319.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzophenone-2 (delta mass: 74.0363 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335442 SCANS=13903 50.913502 12.0 57.473801 13.0 71.012703 14.0 78.819199 13.0 81.033096 13.0 89.0382 35.0 91.800301 51.0 105.033096 85.0 108.020203 57.0 109.0205 34.0 109.028099 852.0 109.999603 43.0 121.028297 26.0 121.486397 17.0 121.6791 17.0 123.0075 20.0 133.028198 218.0 136.015305 119.0 137.023102 37.0 138.642502 15.0 143.308502 14.0 145.028305 44.0 147.043594 20.0 149.0233 39.0 159.044403 17.0 173.059601 47.0 175.039505 50.0 177.006104 11.0 177.018204 999.0 183.044495 71.0 199.039703 21.0 201.055893 40.0 209.044907 302.0 215.071594 20.0 217.049194 68.0 222.092499 16.0 227.034302 132.0 245.044998 713.0 245.124802 15.0 300.651703 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335443 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 188.158 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335443 SCANS=13904 59.014099 10.0 85.029701 23.0 119.050903 45.0 120.0541 27.0 121.0299 12.0 122.037804 30.0 136.017303 275.0 151.040802 999.0 151.072693 18.0 162.033493 11.0 163.040695 92.0 164.044205 44.0 165.045807 64.0 175.076904 17.0 177.0569 10.0 179.108307 35.0 209.067505 25.0 210.071198 17.0 211.072495 44.0 224.861893 13.0 245.155807 63.0 268.851196 11.0 271.134888 21.0 289.146606 21.0 295.207214 10.0 311.202911 46.0 313.218903 80.0 339.197693 104.0 342.112 81.0 357.135406 113.0 357.208008 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335444 PEPMASS=397.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 218.1691 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335444 SCANS=13905 59.014198 999.0 71.014297 759.0 73.030197 165.0 77.925003 206.0 85.029701 217.0 89.025497 298.0 101.024498 726.0 113.025398 515.0 160.158798 177.0 161.044296 232.0 188.343201 169.0 244.481995 177.0 337.209595 164.0 397.12149 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335445 PEPMASS=644.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 303.2367 Da; putative annotation: N/A; putative formula: C15H35N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335445 SCANS=13906 71.012299 386.0 71.048698 40.0 72.015701 48.0 82.028297 48.0 82.952698 327.0 83.048798 89.0 85.028 72.0 85.0644 171.0 87.007202 388.0 88.010498 38.0 89.022903 732.0 90.026299 101.0 91.053802 165.0 95.048599 44.0 98.035797 56.0 99.043602 198.0 100.047096 46.0 101.022903 387.0 102.0261 69.0 107.048599 48.0 109.0644 999.0 113.023003 240.0 113.059303 184.0 114.026398 50.0 114.062401 63.0 119.0336 331.0 119.084999 38.0 120.037102 61.0 123.080101 265.0 125.023102 62.0 127.075104 42.0 131.033798 46.0 139.0392 38.0 141.090805 347.0 143.0336 116.0 150.055099 111.0 152.046494 51.0 153.054398 124.0 161.045197 65.0 179.055099 274.0 180.058105 64.0 234.113205 55.0 341.108887 987.0 342.112488 881.0 362.197113 50.0 376.213501 53.0 474.250793 125.0 486.15329 78.0 500.170593 60.0 530.275696 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335446 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 43.9747 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335446 SCANS=13907 146.862198 23.0 149.072403 20.0 158.069 30.0 163.211197 12.0 165.442795 13.0 177.166702 20.0 179.169495 32.0 180.081406 24.0 185.087997 16.0 188.204895 11.0 189.012207 34.0 192.9142 47.0 195.149094 25.0 196.265701 20.0 206.539703 10.0 207.169601 36.0 209.196701 75.0 210.823303 17.0 225.097794 47.0 232.406204 20.0 233.281799 52.0 234.996994 11.0 238.029007 19.0 239.033295 15.0 240.927002 15.0 250.193695 13.0 251.099197 176.0 255.014694 30.0 259.083191 18.0 260.510895 24.0 267.117493 10.0 269.159607 184.0 272.455414 14.0 276.168915 34.0 277.027496 49.0 281.159607 36.0 285.200012 83.0 293.939209 64.0 295.178589 470.0 297.278503 24.0 311.082611 35.0 312.1073 96.0 313.152008 805.0 314.115692 11.0 315.114685 13.0 320.951904 79.0 326.910309 13.0 334.580688 21.0 338.181396 171.0 339.025696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335447 PEPMASS=587.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 59.9422 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93RM_GW-7986-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run725:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335447 SCANS=13908 59.013199 89.0 81.034203 14.0 83.049896 199.0 93.034401 19.0 109.029503 133.0 111.045097 136.0 121.029503 999.0 123.045197 154.0 137.024399 230.0 155.035004 256.0 265.071899 10.0 322.011902 58.0 323.019409 86.0 350.006714 183.0 351.014587 350.0 405.118988 146.0 413.067902 12.0 421.112701 11.0 451.046204 12.0 469.056885 53.0 527.155579 765.0 586.454102 29.0 587.098328 791.0 587.458313 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335448 PEPMASS=695.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kanokoside D (delta mass: 72.0216 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:6568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335448 SCANS=13909 51.886799 12.0 59.012199 999.0 65.604202 15.0 71.0121 336.0 73.027802 226.0 83.012199 78.0 85.027901 40.0 86.060303 18.0 89.022697 116.0 92.188004 25.0 92.193001 32.0 96.958504 18.0 101.022797 333.0 112.829201 17.0 113.022598 111.0 115.2687 17.0 119.033501 69.0 131.033493 47.0 143.033401 35.0 149.044296 28.0 161.044495 75.0 179.054703 18.0 179.532303 18.0 209.028793 26.0 243.027893 19.0 312.069794 19.0 316.377594 18.0 449.248901 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335449 PEPMASS=267.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 98.0368 Da; putative annotation: Levulinic acid - 30.0 eV; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335449 SCANS=13910 63.761902 92.0 66.507004 90.0 69.033203 149.0 70.462502 193.0 70.465897 114.0 71.012199 133.0 73.039398 106.0 75.147202 95.0 78.817703 81.0 96.7789 123.0 97.028198 441.0 98.023102 153.0 121.064499 178.0 133.064804 144.0 149.059494 423.0 150.055206 106.0 155.514206 96.0 160.6147 92.0 161.059601 367.0 177.054596 130.0 179.070602 174.0 198.785706 102.0 205.049896 250.0 209.019897 114.0 211.423706 115.0 223.060806 999.0 267.051514 262.0 267.094086 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335450 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 648.2114 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335450 SCANS=13911 101.021103 92.0 101.022003 170.0 101.023003 238.0 101.023903 202.0 101.024902 121.0 161.038101 94.0 161.039993 336.0 161.042007 664.0 161.0439 999.0 161.045807 944.0 161.047806 592.0 161.049698 268.0 161.051697 71.0 179.050293 152.0 179.052597 284.0 179.054901 404.0 179.057098 350.0 179.059402 211.0 179.061707 83.0 221.064102 117.0 221.0672 141.0 221.070297 104.0 263.079498 70.0 281.086792 100.0 281.091309 87.0 341.09729 125.0 341.103302 215.0 341.109314 280.0 341.115295 215.0 341.121185 124.0 383.105408 137.0 383.112488 237.0 383.119598 309.0 383.126709 240.0 383.133789 139.0 425.121307 96.0 425.129608 132.0 425.137909 112.0 503.165985 80.0 545.148926 200.0 545.161011 348.0 545.173096 455.0 545.18512 351.0 545.197205 202.0 587.176819 80.0 707.184326 74.0 707.202087 153.0 707.219971 236.0 707.237793 230.0 707.255615 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335451 PEPMASS=911.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 762.4567 Da; putative annotation: Saikosaponin B2; putative formula: C42H66O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096994_n:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335451 SCANS=13912 52.699699 57.0 52.803299 65.0 57.0331 126.0 59.010101 73.0 59.012402 999.0 60.8517 59.0 71.012299 839.0 73.028 323.0 75.007202 506.0 84.039398 60.0 85.028198 908.0 87.007301 365.0 87.043503 108.0 89.022903 434.0 95.012703 79.0 97.309097 70.0 99.007301 478.0 101.022797 288.0 101.223701 71.0 103.038498 140.0 113.023003 959.0 115.038902 497.0 119.033302 120.0 131.0336 867.0 139.002502 117.0 143.033493 534.0 151.070999 77.0 163.060303 223.0 170.420105 77.0 205.071396 388.0 209.080902 95.0 254.690201 79.0 523.036926 83.0 769.851929 96.0 911.500305 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335452 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 162.0533 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep3:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335452 SCANS=13913 59.013302 352.0 69.675903 85.0 71.013496 306.0 72.992798 305.0 73.029198 145.0 75.008598 148.0 78.9188 507.0 80.916702 371.0 80.964897 41.0 85.029503 314.0 87.008797 305.0 89.024399 294.0 92.928101 89.0 94.925201 215.0 96.960297 449.0 99.009003 65.0 101.024498 360.0 103.003899 294.0 113.024597 865.0 113.035797 79.0 127.040298 114.0 129.019501 163.0 131.035202 147.0 143.035095 64.0 145.050797 66.0 154.9189 69.0 161.045898 103.0 171.077896 78.0 175.025101 168.0 176.901001 161.0 178.897705 100.0 179.056198 262.0 193.035507 999.0 193.071793 110.0 234.859406 115.0 235.046295 308.0 236.8564 393.0 238.853394 149.0 243.098801 78.0 257.033997 102.0 260.87381 144.0 260.885315 56.0 277.057495 229.0 286.872894 40.0 294.815308 88.0 295.067413 245.0 296.8125 114.0 317.136292 123.0 355.089203 565.0 355.124603 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335453 PEPMASS=469.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 128.0835 Da; putative annotation: 3-Hydroxy-3,4-dimethylpentanoic acid; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335453 SCANS=13914 59.021301 348.0 71.012001 89.0 71.020302 27.0 89.022003 99.0 99.083603 42.0 101.028198 106.0 113.022003 101.0 119.031898 161.0 131.035599 157.0 145.086197 999.0 149.049194 26.0 161.040497 94.0 161.049393 40.0 179.054199 127.0 191.054596 175.0 221.065308 407.0 277.122314 70.0 469.162903 137.0 469.184601 342.0 469.208588 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335454 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 146.0583 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335454 SCANS=13915 51.178398 76.0 54.148399 83.0 56.378502 79.0 57.4091 75.0 57.8237 84.0 59.012699 277.0 59.765099 91.0 71.012604 388.0 72.991898 600.0 73.781097 81.0 77.802299 72.0 81.075104 86.0 85.028397 514.0 86.240501 89.0 87.007599 98.0 89.0233 151.0 96.780998 82.0 99.043999 134.0 101.023399 241.0 102.947601 107.0 113.023499 999.0 115.002899 105.0 124.019501 81.0 124.110497 106.0 127.039398 155.0 129.018402 102.0 133.013306 92.0 133.050598 109.0 137.462296 78.0 139.626007 75.0 141.158005 89.0 171.029495 92.0 175.024307 104.0 189.0401 376.0 193.034698 479.0 205.268906 95.0 206.555298 89.0 207.050507 900.0 220.933807 263.0 220.955902 290.0 220.967896 350.0 235.045898 309.0 279.072113 100.0 301.758698 84.0 319.504486 94.0 321.082214 106.0 322.761414 82.0 339.094208 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335455 PEPMASS=351.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 44.1898 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2672_neg:scan:4837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335455 SCANS=13916 57.0341 199.0 59.013302 465.0 63.962101 108.0 71.013496 669.0 72.992798 174.0 73.029297 360.0 79.957001 123.0 80.964996 299.0 85.029297 318.0 87.008698 224.0 87.044998 115.0 96.960098 273.0 97.029404 183.0 101.0243 436.0 109.065697 132.0 111.045097 114.0 111.081398 127.0 113.0243 531.0 113.060997 105.0 116.906998 212.0 123.081398 135.0 127.039803 130.0 139.076294 153.0 159.029694 157.0 161.045502 999.0 177.128494 116.0 181.086395 111.0 189.039993 122.0 191.107193 141.0 195.065994 188.0 203.144104 134.0 221.154907 128.0 233.118393 105.0 247.133499 281.0 247.170197 207.0 265.123413 113.0 265.144409 372.0 265.180511 147.0 273.077515 165.0 273.11261 141.0 291.160309 301.0 291.197388 175.0 306.95459 212.0 309.0802 111.0 309.11499 418.0 309.134308 196.0 309.17041 644.0 309.206787 190.0 335.150299 257.0 335.186615 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335456 PEPMASS=219.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 94.026 Da; putative annotation: N/A; putative formula: C6H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335456 SCANS=13917 55.017601 35.0 57.033199 78.0 59.012501 78.0 69.033302 53.0 70.681297 28.0 71.012604 29.0 71.048897 21.0 72.991699 20.0 73.028 21.0 81.033302 378.0 81.038101 10.0 83.012497 405.0 83.048798 48.0 85.028099 36.0 85.0644 13.0 87.007401 140.0 87.0438 92.0 97.028198 450.0 99.0075 25.0 99.0439 317.0 101.059502 22.0 115.038597 81.0 125.023003 999.0 127.002602 85.0 131.059998 18.0 139.038193 15.0 143.033707 190.0 145.0495 26.0 157.048996 61.0 157.085999 12.0 159.028595 357.0 159.065002 18.0 173.845093 10.0 175.038406 15.0 187.0065 11.0 187.023804 456.0 187.041107 11.0 201.0392 26.0 201.0755 12.0 201.1129 23.0 219.0298 19.0 219.050095 118.0 219.086105 53.0 219.123306 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335457 PEPMASS=434.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 273.1656 Da; putative annotation: N/A; putative formula: C16H23N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:8136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335457 SCANS=13918 54.491798 50.0 57.4305 63.0 59.013199 329.0 66.152702 55.0 71.011597 91.0 71.013298 999.0 73.028999 325.0 83.013496 121.0 85.029099 247.0 86.187401 54.0 86.6623 54.0 87.0084 81.0 89.0242 334.0 89.912498 54.0 91.913399 128.0 99.008499 73.0 100.476799 56.0 101.0242 938.0 104.802803 65.0 113.0243 565.0 114.334198 54.0 119.034897 120.0 119.049896 85.0 120.100601 66.0 123.008797 67.0 125.024498 82.0 142.516998 52.0 145.364105 60.0 146.310104 58.0 146.813293 57.0 147.249603 72.0 151.003601 202.0 159.029907 169.0 161.045197 616.0 162.048798 71.0 169.014297 201.0 183.675293 68.0 195.722107 60.0 203.432602 58.0 208.329193 59.0 225.149704 80.0 227.129395 70.0 236.660294 62.0 253.854706 58.0 271.061615 139.0 272.064209 124.0 272.841095 63.0 344.648102 64.0 387.201904 245.0 388.205902 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335458 PEPMASS=1495.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 748.3061 Da; putative annotation: N/A; putative formula: C28H54N4O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335458 SCANS=13919 71.016602 35.0 85.029297 31.0 87.0084 31.0 89.023697 109.0 99.024696 13.0 99.045998 78.0 101.024597 114.0 113.025002 161.0 119.035599 178.0 125.023697 36.0 131.035095 99.0 141.020996 14.0 143.0354 142.0 146.214401 14.0 149.0392 23.0 161.044495 247.0 162.053894 28.0 179.056702 307.0 180.059097 18.0 203.054901 31.0 221.066696 308.0 245.068405 32.0 246.073303 20.0 249.059097 14.0 261.084991 12.0 263.07959 106.0 264.082611 18.0 305.088989 25.0 321.117004 13.0 323.099396 232.0 324.104187 17.0 341.110809 193.0 345.118011 18.0 380.089386 16.0 449.144501 13.0 485.15451 246.0 486.157288 26.0 503.160095 165.0 504.19931 13.0 505.151611 14.0 585.209473 100.0 586.20697 34.0 647.205872 646.0 648.218628 88.0 649.205688 16.0 665.218689 157.0 666.214172 39.0 747.257812 999.0 748.262695 227.0 749.255371 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335459 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 74.0007 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335459 SCANS=13920 58.005299 106.0 58.005501 156.0 58.005699 141.0 59.012901 118.0 59.0131 246.0 59.013302 384.0 59.0135 388.0 59.013802 251.0 59.014 121.0 71.012901 254.0 71.013199 575.0 71.013397 922.0 71.013702 999.0 71.014 678.0 71.014297 353.0 71.014603 107.0 72.992599 183.0 72.992897 263.0 72.993103 232.0 72.993401 142.0 79.957397 119.0 80.964203 153.0 80.9645 389.0 80.964897 643.0 80.965202 749.0 80.9655 533.0 80.965897 292.0 85.029602 114.0 89.023399 120.0 89.023804 264.0 89.0242 419.0 89.024597 439.0 89.025002 291.0 89.025398 147.0 101.023804 125.0 101.0242 181.0 101.024696 161.0 103.050003 184.0 103.050499 417.0 103.051003 669.0 103.051498 721.0 103.051903 488.0 103.052399 254.0 113.023697 110.0 113.0243 147.0 113.024902 118.0 119.034798 123.0 146.056305 117.0 146.057098 157.0 146.057999 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335460 PEPMASS=483.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 288.194 Da; putative annotation: N/A; putative formula: C15H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335460 SCANS=13921 54.008202 18.0 57.033901 44.0 59.013199 449.0 61.987499 41.0 68.994904 35.0 71.009598 26.0 71.0131 438.0 72.9925 22.0 73.029198 156.0 75.0084 22.0 83.013496 82.0 83.050102 50.0 85.028801 220.0 87.008301 32.0 87.045197 31.0 89.0243 242.0 95.050301 30.0 96.959602 31.0 97.029404 32.0 97.065697 36.0 99.0093 29.0 99.0448 26.0 101.0243 462.0 109.0662 28.0 111.009499 27.0 111.081596 39.0 112.984703 87.0 113.024399 180.0 125.0242 23.0 125.097198 30.0 131.0345 209.0 135.046097 25.0 137.061493 26.0 141.091904 37.0 148.956894 38.0 161.024994 25.0 161.046402 124.0 161.467896 20.0 173.082001 30.0 175.040207 20.0 177.020706 24.0 179.929001 23.0 185.082596 27.0 187.051895 21.0 187.098007 23.0 195.293106 25.0 207.102707 28.0 278.914886 51.0 305.198395 486.0 437.242401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335461 PEPMASS=1592.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00222 PE 40:8 (delta mass: 805.5629 Da; putative annotation: N/A; putative formula: C46H80NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S03:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335461 SCANS=13922 140.012207 38.0 196.038605 26.0 229.196503 20.0 279.233185 371.0 280.237 18.0 283.2435 90.0 303.233795 47.0 327.233612 163.0 476.277802 30.0 786.509094 999.0 787.512085 112.0 1592.067749 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335462 PEPMASS=615.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 436.2298 Da; putative annotation: N/A; putative formula: C25H32N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335462 SCANS=13923 57.838501 119.0 59.013199 999.0 59.015598 149.0 62.494202 164.0 71.013496 747.0 71.118202 130.0 85.029099 326.0 89.023903 588.0 95.156998 154.0 98.717499 123.0 101.0243 958.0 113.024399 436.0 113.636597 157.0 119.035103 284.0 179.056 284.0 207.958298 147.0 221.065994 145.0 228.033707 184.0 233.069794 149.0 263.076508 157.0 301.03891 187.0 407.980591 148.0 453.233307 429.0 615.283813 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335463 PEPMASS=516.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 323.8621 Da; putative annotation: N/A; putative formula: C12H4O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335463 SCANS=13924 59.012299 522.0 71.012299 686.0 72.9916 550.0 75.057198 245.0 75.264 276.0 81.833199 210.0 85.028099 614.0 89.023102 319.0 92.926498 642.0 96.958702 358.0 99.372299 235.0 101.022903 513.0 102.955399 315.0 112.984299 281.0 113.023102 999.0 120.827003 229.0 131.033401 275.0 131.081696 517.0 174.955399 387.0 175.024307 249.0 175.975998 222.0 176.900299 307.0 178.897293 282.0 222.893707 297.0 238.874695 232.0 244.888794 260.0 260.876495 267.0 296.834412 342.0 296.8909 686.0 306.868195 336.0 312.815796 434.0 320.047089 290.0 337.078094 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335464 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_025:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335464 SCANS=13925 55.381802 300.0 57.0336 595.0 59.012699 999.0 60.612801 267.0 69.032997 304.0 71.013298 448.0 72.991798 833.0 73.028503 783.0 75.007896 278.0 78.984802 323.0 83.049103 377.0 85.028503 535.0 87.007599 646.0 87.043701 320.0 97.064598 394.0 101.023598 312.0 107.049004 336.0 109.064499 549.0 111.043098 435.0 111.080902 352.0 113.0224 350.0 121.065002 357.0 125.059196 341.0 133.063599 326.0 135.081696 410.0 139.074997 535.0 151.075394 309.0 165.0578 344.0 191.106293 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335465 PEPMASS=580.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 301.9801 Da; putative annotation: N/A; putative formula: C12H2N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_G6:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335465 SCANS=13926 57.975399 53.0 70.648201 11.0 70.651497 12.0 78.959 44.0 90.034698 235.0 122.007004 11.0 138.985901 18.0 148.994003 130.0 150.001801 538.0 150.013901 18.0 152.995407 50.0 171.983597 41.0 174.997101 594.0 201.012299 44.0 235.000397 999.0 256.9823 252.0 278.989685 35.0 300.97171 229.0 409.048706 11.0 492.989685 19.0 494.327911 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335466 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 9.9906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335466 SCANS=13927 57.033501 173.0 59.012798 270.0 69.033501 70.0 71.012802 103.0 71.049202 99.0 83.049301 102.0 85.028503 128.0 95.049202 119.0 97.028397 97.0 107.049103 86.0 108.020599 177.0 109.0289 93.0 109.064903 192.0 111.044296 89.0 111.0802 88.0 119.049202 73.0 121.065002 145.0 123.043999 251.0 123.080299 141.0 125.059799 91.0 135.044205 491.0 135.080597 172.0 136.015701 159.0 137.059799 157.0 137.096207 539.0 139.075394 136.0 151.0392 268.0 151.0755 294.0 152.010696 261.0 152.083405 73.0 153.0914 148.0 157.086197 95.0 161.096298 342.0 163.075897 160.0 163.111893 147.0 164.083206 167.0 167.034698 64.0 179.0345 287.0 179.069107 394.0 179.107101 474.0 180.005798 999.0 181.009705 101.0 181.086395 452.0 181.122604 112.0 195.029297 850.0 196.033096 101.0 223.0242 344.0 223.059601 119.0 223.097107 515.0 223.132996 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335467 PEPMASS=285.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335467 SCANS=13928 98.005501 19.0 133.843903 10.0 145.060806 22.0 149.059601 27.0 161.059692 23.0 163.039001 12.0 177.054504 27.0 187.039307 115.0 190.026306 41.0 205.049896 999.0 205.083206 14.0 285.007385 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335468 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ethyl_indole_3_carboxylic_acid (delta mass: 39.1298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:050_p7_240min_VC_UR_Claudia_r1_DDA_NEG:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335468 SCANS=13929 56.042999 243.0 56.048901 327.0 56.0522 607.0 56.054901 741.0 56.0616 648.0 56.065399 812.0 56.0686 554.0 56.074402 342.0 56.0783 999.0 56.085999 430.0 56.0881 268.0 56.0909 526.0 56.094799 242.0 56.0989 244.0 56.1031 530.0 56.1129 389.0 56.1171 432.0 56.122101 258.0 56.125 494.0 56.129398 290.0 56.134102 255.0 56.137001 418.0 56.1418 263.0 56.145901 246.0 56.1493 273.0 71.994102 273.0 72.005402 367.0 72.009201 391.0 72.0121 393.0 72.022797 356.0 72.027603 595.0 72.038696 325.0 72.046402 346.0 72.064903 286.0 72.0849 276.0 72.091904 271.0 85.362099 512.0 95.857803 287.0 95.869598 357.0 95.885803 362.0 95.891998 262.0 95.955597 287.0 133.896805 286.0 133.916397 266.0 133.962204 256.0 199.894501 323.0 200.014404 300.0 200.095596 313.0 200.158798 261.0 207.233307 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335469 PEPMASS=707.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 528.2935 Da; putative annotation: N/A; putative formula: C27H44O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335469 SCANS=13930 50.512299 227.0 51.297401 243.0 51.429001 242.0 53.379501 260.0 59.012699 999.0 61.753399 238.0 71.012703 632.0 73.2631 252.0 74.519402 213.0 75.289101 244.0 76.937302 284.0 79.4104 252.0 82.591904 232.0 85.028603 327.0 89.023201 678.0 89.320602 254.0 99.742302 233.0 101.010597 269.0 101.0233 623.0 109.4067 252.0 113.0233 373.0 121.850502 250.0 122.667603 258.0 125.982399 285.0 161.652298 298.0 170.104202 256.0 174.750702 319.0 179.055298 434.0 241.107498 249.0 335.206787 281.0 401.440308 289.0 675.936279 277.0 705.878723 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335470 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 160.052 Da; putative annotation: N/A; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335470 SCANS=13931 57.033501 79.0 59.012901 34.0 71.012802 14.0 75.007599 13.0 83.012901 15.0 85.028503 999.0 101.023201 12.0 103.002701 16.0 105.033699 11.0 111.007797 27.0 119.0494 28.0 123.044197 28.0 129.018295 151.0 133.028503 234.0 135.044495 15.0 147.029007 278.0 151.039398 12.0 163.039093 111.0 173.008408 25.0 177.0186 101.0 191.019104 422.0 191.055405 16.0 195.029007 18.0 205.0345 25.0 217.2892 14.0 223.045898 53.0 323.124512 10.0 369.046509 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335471 PEPMASS=533.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.2877 Da; putative annotation: N/A; putative formula: C21H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335471 SCANS=13932 70.652603 29.0 71.0121 285.0 73.027802 79.0 78.891197 33.0 83.0121 51.0 85.027901 154.0 89.022797 82.0 91.388702 38.0 99.007103 68.0 101.022797 315.0 113.022697 222.0 127.6744 34.0 134.0457 85.0 159.027893 52.0 161.044495 254.0 167.944 36.0 169.658203 34.0 180.064697 35.0 193.902893 40.0 208.694305 38.0 325.274689 56.0 330.117004 45.0 366.658386 40.0 409.297699 43.0 487.327515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335472 PEPMASS=344.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 175.0758 Da; putative annotation: N/A; putative formula: C7H14NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F4:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335472 SCANS=13933 53.066601 49.0 55.876801 43.0 60.016998 59.0 69.033798 378.0 69.261703 45.0 73.063301 64.0 74.448601 51.0 79.018303 101.0 79.0298 51.0 81.033699 72.0 81.358498 50.0 97.029099 222.0 100.707901 59.0 107.013702 265.0 121.029297 944.0 125.0242 999.0 151.003204 457.0 164.132904 62.0 202.694794 52.0 218.303802 62.0 222.054398 93.0 261.893188 71.0 344.089813 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335473 PEPMASS=632.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 324.1058 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335473 SCANS=13934 55.0177 67.0 58.0284 155.0 59.012501 148.0 62.514301 26.0 71.012398 163.0 73.028198 45.0 81.033203 42.0 81.735703 27.0 83.012398 254.0 85.028 96.0 87.007301 999.0 89.022797 41.0 94.028099 33.0 95.012901 31.0 97.028198 66.0 98.059898 81.0 100.039101 137.0 101.023003 142.0 108.044296 53.0 109.028099 101.0 112.039001 75.0 113.023102 257.0 114.054398 50.0 115.002197 30.0 119.0336 45.0 122.059898 34.0 126.055 189.0 138.054794 110.0 142.049896 182.0 150.055405 50.0 154.049805 58.0 166.398407 30.0 168.065704 95.0 170.044601 63.0 176.433502 29.0 207.054596 32.0 290.088989 572.0 341.289215 29.0 350.115601 29.0 384.658386 31.0 541.361877 35.0 614.607178 37.0 632.203979 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335474 PEPMASS=613.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 286.0819 Da; putative annotation: N/A; putative formula: C9H19O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:10280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335474 SCANS=13935 59.012901 29.0 71.013 27.0 83.049599 346.0 84.053001 24.0 87.044601 42.0 89.023804 32.0 91.913002 20.0 93.034103 28.0 101.0242 12.0 101.060501 87.0 109.029198 88.0 121.029404 429.0 122.0327 34.0 123.008598 16.0 125.0242 26.0 139.003601 11.0 147.044998 84.0 151.003494 15.0 165.055298 11.0 169.013901 84.0 179.071106 88.0 180.074707 14.0 189.091904 65.0 205.086807 999.0 206.090195 133.0 217.087204 26.0 241.035294 45.0 301.05661 33.0 311.128815 627.0 312.132385 138.0 327.123688 900.0 328.127106 193.0 453.510712 10.0 463.139709 14.0 514.026672 10.0 613.195129 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335475 PEPMASS=603.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 258.1098 Da; putative annotation: N/A; putative formula: C12H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335475 SCANS=13936 56.011398 51.0 56.908401 49.0 57.033901 66.0 59.0131 112.0 63.6786 47.0 71.275002 61.0 83.049797 150.0 85.617699 56.0 87.552803 54.0 89.000801 50.0 89.024101 64.0 91.913902 158.0 101.060303 72.0 109.029404 70.0 112.985497 133.0 121.029503 313.0 135.044998 221.0 147.045502 55.0 152.867203 58.0 165.055405 999.0 166.058899 118.0 169.014297 81.0 173.045197 59.0 179.071106 508.0 189.055298 76.0 205.087006 414.0 223.097595 84.0 232.325699 57.0 266.013397 55.0 300.997894 86.0 319.672699 58.0 327.124207 551.0 345.133911 592.0 346.137909 139.0 348.317413 66.0 399.782715 58.0 412.147491 66.0 543.544373 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335476 PEPMASS=773.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 432.108 Da; putative annotation: N/A; putative formula: C23H20N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335476 SCANS=13937 81.785698 16.0 89.022499 48.0 101.028099 101.0 113.024002 55.0 121.028198 40.0 125.022003 30.0 147.046402 34.0 149.052597 58.0 153.0177 33.0 161.048996 198.0 179.058701 243.0 181.050797 109.0 205.099594 33.0 209.047394 37.0 213.039597 82.0 215.418106 27.0 215.486801 16.0 223.061996 43.0 263.021301 28.0 325.091309 48.0 335.078186 29.0 341.109711 999.0 341.301086 29.0 342.107788 23.0 383.109985 22.0 403.128204 171.0 463.145691 133.0 495.134705 192.0 517.158386 18.0 547.165771 30.0 565.173828 394.0 566.195129 37.0 609.142273 18.0 695.180786 25.0 709.067383 33.0 726.328308 17.0 727.235107 311.0 727.381714 22.0 728.218994 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335477 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 348.2144 Da; putative annotation: N/A; putative formula: C17H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:11725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335477 SCANS=13938 50.826199 82.0 51.3717 97.0 53.655399 81.0 53.922699 100.0 59.0131 277.0 61.987701 126.0 63.719898 90.0 68.901901 100.0 71.013199 494.0 71.654602 95.0 73.0289 149.0 81.8358 97.0 85.0289 180.0 87.832603 106.0 89.024002 176.0 91.912598 132.0 101.0242 677.0 112.985603 228.0 113.0243 373.0 123.544502 103.0 125.0243 124.0 131.034698 740.0 155.765594 122.0 158.978394 246.0 161.045197 266.0 169.013901 112.0 187.097198 124.0 197.455093 134.0 215.347504 123.0 226.966202 136.0 251.153595 113.0 254.123795 123.0 276.948395 132.0 284.903595 126.0 319.212799 999.0 320.216003 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335478 PEPMASS=639.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 135.9767 Da; putative annotation: N/A; putative formula: C2H4N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:13472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335478 SCANS=13939 56.02 245.0 59.014099 473.0 71.014198 417.0 89.024696 476.0 101.025101 265.0 102.888802 227.0 113.024803 325.0 115.864098 264.0 190.765305 254.0 235.235306 230.0 240.919098 257.0 305.975708 245.0 345.531586 259.0 351.823792 248.0 503.164093 968.0 525.14502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335479 PEPMASS=521.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 27.9957 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-66_NEG:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335479 SCANS=13940 143.109604 92.0 145.464401 91.0 151.178802 92.0 158.412292 99.0 233.544601 98.0 253.1707 97.0 270.772614 98.0 298.945892 94.0 313.144287 631.0 327.095795 178.0 341.100891 213.0 359.150513 999.0 465.074493 107.0 475.200287 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335480 PEPMASS=467.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Epigallocatechin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060092:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335480 SCANS=13941 131.462204 12.0 131.4785 12.0 131.493195 23.0 131.498993 14.0 131.505493 25.0 131.517395 49.0 131.540604 18.0 179.0345 22.0 219.067093 22.0 221.045502 19.0 261.076691 53.0 305.066315 999.0 306.069885 108.0 329.087311 73.0 341.088501 18.0 423.129791 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335481 PEPMASS=675.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 482.2397 Da; putative annotation: N/A; putative formula: C39H30O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335481 SCANS=13942 72.997498 21.0 85.030098 26.0 89.024498 102.0 99.045303 16.0 101.023003 37.0 103.003304 94.0 108.394402 18.0 113.024902 209.0 117.0186 33.0 125.023903 16.0 127.040199 56.0 131.034897 113.0 133.015106 49.0 143.037994 16.0 145.048996 42.0 157.008408 17.0 161.0448 18.0 163.024399 48.0 175.022797 26.0 179.058304 20.0 193.033798 999.0 197.089294 22.0 203.058197 21.0 211.056595 18.0 247.078506 19.0 291.113312 48.0 307.102692 19.0 309.318604 17.0 327.248505 20.0 338.171204 16.0 367.122803 64.0 405.139191 28.0 409.144989 36.0 423.134399 22.0 435.147888 106.0 439.322998 638.0 440.320099 43.0 472.091614 15.0 481.145111 17.0 483.61499 19.0 567.199524 53.0 571.263123 19.0 585.201721 62.0 631.284485 18.0 651.167786 16.0 651.632874 19.0 652.280518 382.0 652.786987 176.0 674.21228 16.0 674.741882 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335482 PEPMASS=190.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 45.9727 Da; putative annotation: N/A; putative formula: H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335482 SCANS=13943 59.0159 384.0 114.012604 305.0 116.039497 999.0 131.050003 163.0 144.045502 599.0 146.070404 86.0 190.085205 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335483 PEPMASS=291.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 79.9653 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080533:NIST_STD_1_c_neg:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335483 SCANS=13944 78.147202 29.0 78.433098 29.0 78.6185 32.0 79.956497 132.0 91.392502 30.0 108.849998 30.0 158.945602 37.0 167.014404 37.0 204.010101 57.0 211.064407 999.0 241.841293 37.0 291.019806 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335484 PEPMASS=809.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 630.4148 Da; putative annotation: N/A; putative formula: C38H54N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335484 SCANS=13945 59.012901 902.0 69.299896 35.0 71.000504 34.0 71.012901 714.0 73.028603 143.0 79.399498 42.0 82.020699 43.0 83.013 135.0 85.028503 269.0 87.007698 84.0 89.023499 590.0 99.007797 61.0 101.023499 999.0 103.419197 37.0 106.737396 36.0 108.266899 33.0 113.023399 396.0 119.033897 97.0 119.281303 36.0 121.092003 35.0 131.033798 43.0 137.949799 33.0 143.034698 128.0 161.045105 331.0 169.950897 41.0 179.055298 68.0 201.859604 44.0 225.116104 44.0 225.137604 52.0 357.091614 45.0 379.983704 41.0 763.460205 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335485 PEPMASS=523.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 374.1953 Da; putative annotation: N/A; putative formula: C19H26N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:6411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335485 SCANS=13946 52.399899 129.0 54.5065 122.0 59.012199 410.0 64.8694 137.0 71.012199 618.0 89.022903 999.0 92.110703 415.0 101.023102 721.0 113.023003 323.0 131.033997 351.0 149.044296 641.0 180.141495 149.0 191.055099 294.0 389.057312 172.0 456.300995 195.0 523.34259 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335486 PEPMASS=1553.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 717.5152 Da; putative annotation: N/A; putative formula: C38H67N7O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:11134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335486 SCANS=13947 152.994293 110.0 208.880798 10.0 222.9991 100.0 241.009598 359.0 255.230499 371.0 255.257797 13.0 259.019714 30.0 281.245789 544.0 297.034912 63.0 315.045288 20.0 391.220215 30.0 417.237488 234.0 435.246704 15.0 553.272705 46.0 579.196716 11.0 579.288513 225.0 597.299683 48.0 834.520691 11.0 835.526917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335487 PEPMASS=317.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0164 Da; putative annotation: N/A; putative formula: C8H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:5924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335487 SCANS=13948 57.034 438.0 63.023602 677.0 65.0028 888.0 65.039101 600.0 67.018501 537.0 73.348503 175.0 83.013702 483.0 91.018799 930.0 95.014099 329.0 99.925697 999.0 107.013802 655.0 109.029503 665.0 125.024101 400.0 135.008804 838.0 147.891403 188.0 151.003799 611.0 151.039505 205.0 152.011505 375.0 153.019394 579.0 163.205704 203.0 190.729401 205.0 211.648895 180.0 217.607193 181.0 227.0047 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335488 PEPMASS=474.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 174.0179 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335488 SCANS=13949 78.9571 255.0 85.027397 65.0 96.9645 40.0 111.009598 25.0 129.018005 84.0 173.006699 150.0 199.000305 10.0 282.034912 10.0 299.123596 10.0 300.048004 999.0 301.051788 10.0 302.052399 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335489 PEPMASS=563.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 401.9739 Da; putative annotation: N/A; putative formula: C16H10N4OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335489 SCANS=13950 44.995998 16.0 59.0117 27.0 71.011398 46.0 73.025703 48.0 83.012199 12.0 89.0214 66.0 95.011597 12.0 97.027702 63.0 101.021599 200.0 113.021599 225.0 115.0401 16.0 119.032402 19.0 125.0214 16.0 143.030197 111.0 149.042007 16.0 160.554199 16.0 161.044296 999.0 179.054794 425.0 221.064407 53.0 251.080994 12.0 263.076996 16.0 281.081909 16.0 322.935211 12.0 323.104401 16.0 341.110107 112.0 382.957306 16.0 383.114105 35.0 425.133301 135.0 443.144012 17.0 503.162201 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335490 PEPMASS=587.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 408.2518 Da; putative annotation: N/A; putative formula: C24H40OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_6a_NEG:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335490 SCANS=13951 57.0336 177.0 59.012798 684.0 63.703602 100.0 69.033699 143.0 71.012703 540.0 72.992104 144.0 73.028397 223.0 75.007698 106.0 78.958099 311.0 79.956398 270.0 80.916 116.0 80.964203 359.0 81.033302 121.0 83.012802 103.0 83.049103 124.0 85.028503 300.0 87.007698 234.0 89.023399 477.0 93.033302 97.0 96.959099 482.0 96.968498 108.0 97.028503 191.0 97.064499 115.0 99.007202 109.0 99.043999 162.0 100.764999 107.0 101.023399 581.0 103.879303 80.0 109.065201 108.0 111.044197 100.0 111.0811 92.0 113.023499 434.0 119.033997 115.0 121.065002 111.0 133.064301 93.0 137.095795 100.0 149.096497 180.0 161.0448 206.0 167.108505 139.0 179.106903 213.0 201.127701 102.0 218.6745 716.0 224.087799 83.0 253.0923 253.0 271.207703 185.0 315.196503 328.0 333.208191 169.0 351.216705 82.0 587.217712 314.0 587.303772 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335491 PEPMASS=394.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 215.1326 Da; putative annotation: N/A; putative formula: C7H17N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335491 SCANS=13952 55.020401 73.0 55.030899 46.0 55.059898 13.0 56.860699 35.0 57.005501 19.0 57.0378 987.0 57.054401 15.0 57.059101 51.0 59.016102 844.0 59.049599 10.0 71.0158 512.0 71.053802 10.0 73.029999 159.0 75.010902 21.0 81.035797 43.0 81.044296 11.0 83.009003 11.0 83.018097 89.0 83.030403 22.0 85.029503 300.0 85.070099 11.0 87.010002 17.0 87.044998 22.0 89.024498 249.0 95.011703 23.0 95.020103 12.0 97.030403 26.0 98.739304 27.0 99.007698 117.0 99.0467 467.0 99.091202 39.0 101.024002 865.0 101.037399 39.0 101.115997 33.0 101.287201 18.0 111.012299 12.0 113.025101 245.0 113.060501 32.0 119.035896 188.0 125.023903 547.0 130.088806 14.0 131.072998 20.0 143.034302 99.0 159.030502 245.0 160.094803 34.0 161.045303 977.0 161.102203 71.0 179.070404 48.0 251.112198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335492 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 132.0426 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335492 SCANS=13953 55.020401 56.0 55.028301 42.0 56.9995 43.0 57.0387 93.0 58.040401 65.0 59.016399 843.0 62.992599 76.0 69.035599 141.0 71.013603 332.0 72.018402 48.0 72.993202 80.0 73.030602 97.0 74.028999 25.0 75.009697 999.0 75.022499 34.0 76.021103 49.0 85.031403 270.0 87.010597 255.0 89.024902 328.0 97.028297 139.0 99.005402 150.0 101.006599 76.0 101.022499 227.0 113.022598 20.0 127.049103 180.0 128.032898 64.0 129.018494 96.0 130.020096 129.0 131.034698 441.0 141.016602 67.0 145.061203 295.0 145.089096 91.0 191.055206 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335493 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Val (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335493 SCANS=13954 79.9561 29.0 80.963898 18.0 96.9589 31.0 116.070602 94.0 130.086304 21.0 148.0065 160.0 167.117996 12.0 169.133804 97.0 193.028305 16.0 213.123993 999.0 249.091995 21.0 293.081512 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335494 PEPMASS=427.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 266.1358 Da; putative annotation: N/A; putative formula: C15H24P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335494 SCANS=13955 55.017502 31.0 57.033199 23.0 59.012501 297.0 71.012398 491.0 72.991699 19.0 73.028 279.0 74.023399 17.0 83.012398 94.0 85.028099 224.0 87.007401 30.0 88.039001 26.0 89.023003 212.0 95.012497 26.0 97.028099 32.0 99.007401 129.0 101.023003 855.0 113.023003 300.0 113.034599 21.0 115.038803 22.0 116.070297 145.0 119.033501 24.0 125.023003 45.0 129.018005 25.0 129.101807 49.0 131.0336 33.0 134.036102 86.0 143.033997 43.0 149.059998 29.0 155.081406 28.0 159.028595 66.0 160.015396 115.0 161.044403 282.0 169.133499 92.0 173.092499 33.0 175.038895 227.0 176.047104 38.0 178.026001 19.0 186.123795 91.0 191.070297 68.0 193.049805 134.0 212.103302 22.0 230.1138 30.0 233.066101 19.0 235.060303 95.0 249.133804 999.0 293.123993 20.0 295.080688 18.0 339.239685 24.0 381.176208 353.0 383.229492 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335495 PEPMASS=385.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 54.0121 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335495 SCANS=13956 51.8074 22.0 53.1371 20.0 59.014099 999.0 59.017899 43.0 71.014198 487.0 85.030197 49.0 89.0177 25.0 89.024696 714.0 101.024803 378.0 113.025002 241.0 119.035599 260.0 125.874298 25.0 179.056595 31.0 187.114899 31.0 205.123901 132.0 216.980896 36.0 223.135193 36.0 236.985703 33.0 254.123398 23.0 264.979706 47.0 339.019196 34.0 341.038513 24.0 357.029602 53.0 385.183685 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335496 PEPMASS=399.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 220.1848 Da; putative annotation: N/A; putative formula: C15H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335496 SCANS=13957 59.014099 659.0 71.014099 594.0 73.0298 224.0 85.030296 259.0 89.025002 279.0 99.008797 87.0 101.025398 494.0 103.081398 83.0 113.025902 347.0 119.035896 84.0 161.046402 277.0 193.125107 999.0 198.932693 67.0 290.345795 79.0 353.145691 89.0 399.159393 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335497 PEPMASS=451.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 290.298 Da; putative annotation: N/A; putative formula: C21H38)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_C10_263:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335497 SCANS=13958 55.018002 80.0 59.012901 399.0 63.656799 50.0 66.336899 47.0 69.584297 49.0 71.012901 438.0 73.028801 298.0 80.258499 51.0 81.486 48.0 82.070297 49.0 83.013199 166.0 85.0289 408.0 89.023804 111.0 95.013397 55.0 99.008499 85.0 101.024101 978.0 101.030403 95.0 111.488197 59.0 113.024399 261.0 120.992104 55.0 159.029404 90.0 161.045502 292.0 209.696594 58.0 274.291504 63.0 293.171997 57.0 395.223785 63.0 415.229095 106.0 431.337006 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335498 PEPMASS=485.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 306.0959 Da; putative annotation: N/A; putative formula: C13H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335498 SCANS=13959 59.012199 101.0 59.0126 240.0 59.013 407.0 59.0135 535.0 59.013901 417.0 59.014301 232.0 71.011398 94.0 71.012001 206.0 71.012497 493.0 71.0131 814.0 71.013702 999.0 71.014198 729.0 71.014801 392.0 72.991798 114.0 72.992401 162.0 72.992996 228.0 72.993599 132.0 85.027901 100.0 85.028603 155.0 85.029404 248.0 85.030098 164.0 85.030899 85.0 89.0224 122.0 89.023201 235.0 89.024002 347.0 89.024803 321.0 89.025597 192.0 101.0224 215.0 101.023399 360.0 101.024399 407.0 101.025299 277.0 101.026299 139.0 119.032402 157.0 119.033699 289.0 119.034897 390.0 119.036102 301.0 119.0373 168.0 179.050507 154.0 179.052704 319.0 179.054993 484.0 179.057297 450.0 179.059601 279.0 179.061798 121.0 221.061401 214.0 221.064499 357.0 221.067596 420.0 221.070694 304.0 221.073807 167.0 377.241302 97.0 377.248291 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335499 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 116.011 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335499 SCANS=13960 50.8386 45.0 52.7383 49.0 58.666 57.0 59.013199 247.0 59.2244 53.0 65.247002 46.0 68.747597 60.0 70.729797 49.0 71.010201 52.0 71.013298 304.0 71.3647 49.0 73.519203 47.0 75.008202 91.0 82.3302 55.0 83.013397 70.0 85.029099 137.0 85.406898 59.0 87.008499 83.0 88.987701 81.0 89.024002 114.0 94.411102 49.0 96.959602 59.0 99.008698 68.0 101.0243 115.0 107.716301 54.0 113.024399 290.0 115.003601 202.0 131.035004 62.0 133.014206 999.0 145.636398 51.0 161.162094 59.0 171.029495 65.0 171.876007 52.0 193.9263 68.0 223.082596 92.0 251.764801 65.0 267.072113 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335500 PEPMASS=489.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 148.0372 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335500 SCANS=13961 56.835701 44.0 59.012402 359.0 68.899498 53.0 70.8256 54.0 71.012299 207.0 72.991501 189.0 73.028 311.0 75.007301 160.0 75.0439 51.0 83.012901 58.0 85.027901 400.0 87.007401 104.0 89.023003 165.0 96.952904 95.0 96.958702 933.0 101.022903 210.0 103.038399 178.0 113.023201 119.0 117.017899 122.0 119.033798 56.0 123.446999 65.0 129.018097 305.0 146.0457 83.0 147.028702 999.0 147.064896 278.0 161.044693 195.0 179.055405 63.0 216.908905 92.0 221.068497 86.0 223.473801 64.0 254.857498 142.0 390.787292 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335501 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.116 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A10:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335501 SCANS=13962 53.028702 25.0 56.158798 23.0 61.946602 24.0 63.847099 27.0 70.198303 25.0 71.013397 84.0 80.841904 33.0 83.013298 29.0 83.285896 28.0 87.9608 25.0 99.008598 27.0 101.024002 52.0 113.024696 79.0 120.9888 28.0 121.029297 54.0 123.008698 50.0 125.0242 32.0 136.988098 40.0 137.024597 152.0 138.032593 73.0 139.003799 74.0 153.019196 172.0 153.055298 144.0 154.027603 39.0 155.034103 33.0 166.999802 66.0 168.042892 999.0 172.668701 40.0 181.014496 176.0 182.022202 296.0 183.030304 108.0 183.066498 376.0 191.108002 32.0 196.038803 119.0 197.045593 840.0 225.041107 54.0 326.065704 99.0 341.088196 777.0 525.161194 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335502 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 148.0737 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335502 SCANS=13963 59.0131 551.0 59.326302 59.0 63.210999 56.0 63.920898 55.0 69.105904 63.0 71.0131 224.0 75.007896 212.0 80.604698 58.0 85.028801 61.0 87.0084 97.0 89.023697 248.0 101.023499 245.0 107.380898 56.0 112.461304 71.0 113.023598 176.0 119.034103 123.0 129.716904 63.0 135.028702 780.0 148.016205 81.0 165.076004 310.0 168.803299 67.0 173.5401 784.0 191.054901 999.0 191.073593 126.0 200.6203 57.0 267.070496 72.0 327.0914 100.0 327.128387 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335503 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 224.1405 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097182_n:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335503 SCANS=13964 59.012199 387.0 71.012199 320.0 89.022903 401.0 97.1054 88.0 101.023201 218.0 113.023003 313.0 131.070206 362.0 139.075104 147.0 154.528503 108.0 174.311493 100.0 179.1073 255.0 199.057602 195.0 223.134399 130.0 241.144394 999.0 291.368713 95.0 396.60199 97.0 403.196899 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335504 PEPMASS=619.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 470.1645 Da; putative annotation: 2'-Fucosyllactose; putative formula: C18H30O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335504 SCANS=13965 50.788502 166.0 59.012798 257.0 71.012901 753.0 89.0233 369.0 98.762398 174.0 101.023399 176.0 113.023598 999.0 128.034195 275.0 131.033997 687.0 149.0448 209.0 166.6483 166.0 218.151703 178.0 223.081207 936.0 337.114807 685.0 355.127808 842.0 368.863495 191.0 485.317505 210.0 487.167114 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335505 PEPMASS=284.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 102.9616 Da; putative annotation: N/A; putative formula: C2H2NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335505 SCANS=13966 53.1264 34.0 57.085999 38.0 59.013699 358.0 60.0172 78.0 71.013802 433.0 72.017197 122.0 73.029503 630.0 74.0326 131.0 85.029404 301.0 86.032997 90.0 89.015099 51.0 89.0243 165.0 90.027802 54.0 97.029404 191.0 98.0327 104.0 99.008904 48.0 100.003899 752.0 101.024399 798.0 102.027702 258.0 103.039902 175.0 103.938904 46.0 104.043404 78.0 113.024002 160.0 114.027603 105.0 115.040001 155.0 116.043198 67.0 120.248398 48.0 131.035095 62.0 161.046402 73.0 162.049606 53.0 163.061096 999.0 164.064499 894.0 167.998398 180.0 172.098206 60.0 183.021606 884.0 236.085907 45.0 248.057098 146.0 284.122589 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335506 PEPMASS=826.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.4152 Da; putative annotation: N/A; putative formula: C37H55N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335506 SCANS=13967 59.012501 156.0 61.1418 13.0 67.773003 62.0 71.012497 281.0 72.991699 14.0 73.028198 147.0 83.012604 23.0 85.028099 121.0 87.007698 12.0 89.023003 85.0 90.602097 11.0 97.005898 14.0 99.007401 54.0 101.023102 348.0 103.038696 44.0 113.023102 141.0 119.033699 20.0 143.034302 13.0 159.0289 52.0 161.044601 256.0 163.060501 34.0 454.492188 11.0 634.398621 126.0 780.454285 999.0 781.460999 21.0 826.457214 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335507 PEPMASS=328.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 135.0717 Da; putative annotation: N/A; putative formula: C8H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-01:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335507 SCANS=13968 59.013302 380.0 71.013496 346.0 72.992798 366.0 73.029198 170.0 74.024498 98.0 78.958801 345.0 80.964996 70.0 85.029404 232.0 87.008698 174.0 88.040298 169.0 89.0243 608.0 96.960098 107.0 96.969704 946.0 101.024498 319.0 103.003799 200.0 104.0354 76.0 105.019501 98.0 110.985497 442.0 113.024696 386.0 114.056297 229.0 115.003899 204.0 116.071999 96.0 119.035202 76.0 122.025002 169.0 128.035599 145.0 129.019608 74.0 131.035095 166.0 132.030502 174.0 133.014496 700.0 145.098404 85.0 146.046097 248.0 148.044006 999.0 149.046707 83.0 171.077805 76.0 173.093307 196.0 175.025208 68.0 177.040604 84.0 180.066895 69.0 184.073196 82.0 187.108795 175.0 191.056305 268.0 193.035599 712.0 198.918304 143.0 216.034195 87.0 216.928894 73.0 217.083496 69.0 217.119705 200.0 231.098999 173.0 232.083206 71.0 245.114594 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335508 PEPMASS=579.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 430.2553 Da; putative annotation: N/A; putative formula: C19H30N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335508 SCANS=13969 50.150799 161.0 59.013199 802.0 66.161697 153.0 71.013298 897.0 73.0289 158.0 74.886497 169.0 78.126701 165.0 79.033302 188.0 85.029297 226.0 89.024101 999.0 101.024399 646.0 112.986 196.0 113.024597 635.0 113.173302 158.0 120.007004 168.0 127.674698 218.0 131.035095 249.0 141.467499 172.0 149.002396 169.0 149.045593 382.0 169.014206 202.0 191.057007 225.0 198.101196 179.0 207.445099 165.0 241.092606 190.0 291.343811 181.0 300.998901 196.0 304.873993 199.0 317.491394 185.0 401.253906 501.0 458.802887 196.0 540.676514 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335509 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 108.0214 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335509 SCANS=13970 53.3479 99.0 55.603802 116.0 59.012901 999.0 59.5919 109.0 71.012802 810.0 73.028503 343.0 74.023903 513.0 83.463402 112.0 85.028397 379.0 87.007599 214.0 88.039597 515.0 89.023598 165.0 97.028503 210.0 99.044098 158.0 101.023598 712.0 109.028198 187.0 113.023201 276.0 116.070503 260.0 125.023399 377.0 130.086197 285.0 143.033707 126.0 143.118301 175.0 160.030807 105.0 161.0448 144.0 168.065506 140.0 169.0979 217.0 171.113602 119.0 183.113495 295.0 197.092606 702.0 201.124207 106.0 213.086304 144.0 215.104202 386.0 227.998901 103.0 242.044296 106.0 242.187103 310.0 243.099106 208.0 243.190903 214.0 247.816498 109.0 248.139206 115.0 286.177704 406.0 287.149414 598.0 287.18161 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335510 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335510 SCANS=13971 59.012798 449.0 71.012802 445.0 75.007401 32.0 78.958099 148.0 83.012703 29.0 85.028503 122.0 87.007698 90.0 89.023399 595.0 95.012802 31.0 96.968399 44.0 101.0233 231.0 112.984596 301.0 113.023399 520.0 119.033997 89.0 126.987701 324.0 128.957993 30.0 129.018005 46.0 131.033997 202.0 141.003098 49.0 146.981705 27.0 148.9664 46.0 149.044601 117.0 150.963593 45.0 161.044403 43.0 166.941299 34.0 168.997894 113.0 190.959702 186.0 194.975494 893.0 195.051102 102.0 205.071594 43.0 207.049393 78.0 208.970398 602.0 208.990799 43.0 212.988403 36.0 221.065506 77.0 223.006607 222.0 226.980499 64.0 230.998505 92.0 234.933197 28.0 236.984299 31.0 252.927505 234.0 254.984299 68.0 262.950897 35.0 262.980103 192.0 263.07489 32.0 280.867004 26.0 280.993591 402.0 281.053894 149.0 281.086914 999.0 281.123413 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335511 PEPMASS=465.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 304.1887 Da; putative annotation: N/A; putative formula: C15H28O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:4285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335511 SCANS=13972 51.691399 23.0 51.693699 57.0 53.001499 13.0 55.0177 92.0 57.033298 66.0 59.012501 605.0 59.015301 17.0 63.594501 11.0 69.032997 30.0 71.012497 977.0 71.016502 15.0 72.991402 51.0 73.028099 339.0 75.007202 24.0 79.955597 43.0 83.012604 145.0 84.019897 20.0 85.028099 451.0 85.999001 12.0 87.007103 46.0 89.023102 127.0 92.057198 13.0 95.012497 85.0 97.027802 32.0 99.0075 136.0 101.023102 753.0 101.029999 19.0 113.022903 364.0 116.592796 11.0 119.033401 60.0 120.686996 11.0 125.022003 35.0 129.017105 16.0 143.033493 65.0 159.028595 88.0 161.044296 485.0 179.053894 34.0 205.034698 14.0 245.065094 17.0 280.8172 13.0 303.145599 16.0 303.181213 688.0 303.214813 14.0 420.439606 12.0 456.591095 15.0 465.230103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335512 PEPMASS=1245.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380598-01_C30H49N5O9_3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid (delta mass: 623.3533 Da; putative annotation: N/A; putative formula: C30H49N5O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335512 SCANS=13973 88.040497 11.0 101.071899 27.0 127.049004 15.0 142.049896 12.0 165.102997 19.0 173.092896 120.0 193.098694 10.0 196.097397 19.0 197.127304 12.0 214.155106 15.0 225.161301 16.0 240.087296 14.0 240.171707 15.0 286.177307 38.0 335.161102 24.0 366.203613 25.0 448.246185 19.0 532.315491 14.0 550.325317 45.0 622.34668 999.0 623.35022 203.0 624.350586 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335513 PEPMASS=1479.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380919-01_C34H44O18_ (delta mass: 740.2434 Da; putative annotation: N/A; putative formula: C39H41N4O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8285:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335513 SCANS=13974 89.019302 23.0 101.0243 56.0 113.023804 32.0 115.040901 42.0 119.035103 85.0 123.044998 44.0 136.845993 16.0 139.047302 15.0 146.983002 21.0 148.050507 25.0 159.033997 16.0 160.015701 99.0 161.013596 20.0 162.025803 15.0 163.039597 16.0 175.038803 895.0 175.828003 27.0 176.045303 49.0 177.066605 14.0 179.051697 60.0 191.065002 13.0 193.047104 153.0 218.996704 17.0 219.101898 119.0 232.077499 15.0 235.056595 13.0 247.097504 439.0 248.1008 36.0 250.157303 13.0 258.055786 21.0 277.092194 46.0 278.103485 16.0 291.091614 27.0 295.104797 397.0 296.098114 18.0 297.093506 22.0 319.091797 14.0 365.066589 16.0 453.144012 32.0 471.150208 462.0 472.157196 60.0 493.127899 23.0 559.187317 193.0 560.187073 77.0 739.24762 999.0 740.251404 272.0 741.240295 27.0 741.29303 26.0 761.336914 13.0 1030.157959 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335514 PEPMASS=711.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 532.0751 Da; putative annotation: N/A; putative formula: C26H16N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335514 SCANS=13975 54.688202 85.0 59.013802 460.0 71.013901 745.0 71.283096 77.0 73.029602 253.0 76.266197 82.0 83.013702 118.0 85.029503 148.0 89.024399 175.0 92.929298 79.0 97.0298 203.0 101.024399 569.0 105.488998 81.0 113.024696 187.0 115.040604 118.0 119.0354 107.0 143.035202 217.0 144.774307 72.0 161.0457 999.0 179.050903 444.0 190.3311 82.0 221.0457 231.0 281.047913 91.0 304.817505 122.0 383.065094 454.0 425.072906 160.0 441.727905 78.0 448.311005 91.0 545.09198 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335515 PEPMASS=437.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 288.1214 Da; putative annotation: N/A; putative formula: C16H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335515 SCANS=13976 57.033901 10.0 59.013302 627.0 71.013298 586.0 71.0494 10.0 72.9925 14.0 73.0289 119.0 81.070602 115.0 85.028999 84.0 87.008499 114.0 89.024399 805.0 97.029503 12.0 101.017601 17.0 101.024597 442.0 101.031097 20.0 113.025002 106.0 119.034897 16.0 125.0243 19.0 125.060097 19.0 127.076698 36.0 131.035294 682.0 143.070999 94.0 149.045105 331.0 161.025101 14.0 191.055801 411.0 314.8284 10.0 331.175415 15.0 437.165314 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335516 PEPMASS=263.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 84.0228 Da; putative annotation: N/A; putative formula: C3H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335516 SCANS=13977 41.003399 106.0 43.0191 53.0 44.997299 45.0 55.0163 53.0 56.998798 45.0 58.004799 106.0 58.836201 45.0 59.014198 999.0 59.925701 45.0 61.325199 45.0 70.801102 45.0 71.013 695.0 72.295403 45.0 73.027298 53.0 75.412399 45.0 81.034698 45.0 83.013901 159.0 84.014397 45.0 85.027298 212.0 89.025703 265.0 89.885696 45.0 95.012001 45.0 101.024803 503.0 113.023499 106.0 119.037399 106.0 221.924301 53.0 222.146194 53.0 222.546494 106.0 222.735199 106.0 223.522507 45.0 224.429001 45.0 224.555298 53.0 224.700607 53.0 224.886093 53.0 225.088394 53.0 225.352097 53.0 226.196701 53.0 226.469498 53.0 226.623901 106.0 226.8228 53.0 227.115005 53.0 227.507004 53.0 227.916306 45.0 228.041504 45.0 228.321701 45.0 228.742401 53.0 228.961395 53.0 229.148499 53.0 229.393204 53.0 229.552902 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335517 PEPMASS=389.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 62.0577 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:10387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335517 SCANS=13978 50.640499 35.0 54.558201 33.0 57.829899 35.0 59.013 90.0 61.987499 491.0 67.351799 38.0 71.013199 46.0 79.0186 51.0 79.959099 40.0 80.213203 41.0 82.654999 49.0 83.049599 273.0 89.023903 72.0 105.535301 47.0 109.029404 113.0 111.081398 46.0 121.029404 296.0 121.9841 43.0 123.008499 394.0 125.024498 60.0 139.003601 56.0 140.6241 55.0 141.019394 57.0 144.1978 52.0 151.003296 427.0 161.060394 112.0 165.128204 445.0 166.131393 57.0 177.403595 43.0 183.138794 999.0 184.142105 170.0 198.976593 46.0 201.829697 54.0 205.0867 794.0 206.090393 85.0 227.128693 765.0 228.132004 84.0 239.063705 262.0 239.565598 73.0 290.440094 56.0 296.569214 53.0 314.089996 98.0 322.330292 49.0 327.123291 702.0 328.127411 139.0 340.62561 52.0 389.181305 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335518 PEPMASS=431.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.2754 Da; putative annotation: N/A; putative formula: C16H34N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:13648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335518 SCANS=13979 50.496899 91.0 54.706699 96.0 54.944099 114.0 56.094898 96.0 57.469799 106.0 57.9361 117.0 62.094299 101.0 62.5429 94.0 66.569504 111.0 67.940498 107.0 73.582703 94.0 74.194199 127.0 75.008301 446.0 76.510002 109.0 85.029198 138.0 85.298698 119.0 87.008499 264.0 99.008698 333.0 101.940399 104.0 103.464302 114.0 108.149696 126.0 129.019302 307.0 134.232498 137.0 177.040298 999.0 177.535202 133.0 205.464706 147.0 207.871094 125.0 227.227798 120.0 246.7164 125.0 255.233002 666.0 404.969788 123.0 413.118408 148.0 431.316711 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335519 PEPMASS=245.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_5_54_p4_neg_20220314130148:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335519 SCANS=13980 68.997101 32.0 105.033501 112.0 107.012497 18.0 107.049103 16.0 109.028397 27.0 130.991699 10.0 133.028595 367.0 134.031906 35.0 149.023804 11.0 177.0186 999.0 178.022003 110.0 178.992004 10.0 179.023499 14.0 180.988693 31.0 204.988998 27.0 224.995605 16.0 226.993607 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335520 PEPMASS=603.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 313.077 Da; putative annotation: N/A; putative formula: C19H12N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335520 SCANS=13981 67.379402 22.0 128.024002 38.0 128.035095 999.0 128.044495 24.0 170.046097 37.0 200.056 549.0 210.878296 25.0 212.809601 96.0 212.835403 92.0 230.066803 37.0 233.126801 22.0 236.388107 24.0 241.483994 24.0 254.066101 28.0 290.088013 369.0 304.864105 30.0 304.8974 42.0 335.045105 21.0 513.132874 29.0 601.794922 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335521 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RHAMNOSE (delta mass: 188.1567 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335521 SCANS=13982 57.033501 144.0 59.012798 999.0 69.033501 129.0 71.012703 277.0 73.028503 264.0 83.049103 173.0 85.028503 86.0 85.065002 82.0 87.044197 100.0 96.958801 150.0 97.028198 69.0 97.064796 105.0 99.0438 48.0 101.0597 52.0 109.064796 67.0 113.059799 76.0 115.0392 281.0 115.075996 46.0 121.101402 81.0 123.080399 80.0 129.054901 158.0 137.095901 50.0 145.049606 414.0 149.094498 50.0 155.070297 50.0 161.132401 76.0 167.107193 93.0 175.147507 84.0 187.1483 109.0 201.164093 58.0 207.138702 561.0 217.968307 236.0 231.139694 47.0 235.133896 47.0 241.197998 50.0 245.191895 48.0 247.131393 48.0 249.1492 128.0 263.166412 50.0 263.2005 82.0 289.182495 81.0 303.154694 83.0 303.196503 310.0 307.190491 168.0 307.227692 65.0 321.207214 147.0 333.207001 87.0 351.138702 85.0 351.180786 203.0 351.220886 896.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335522 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxybenzoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA36_B_Microbacterium_sp_URHA0036______Run79:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335522 SCANS=13983 92.156403 20.0 96.959099 11.0 107.048897 195.0 122.990303 13.0 136.015503 999.0 137.018494 41.0 151.039001 201.0 160.841293 75.0 180.005707 42.0 195.029297 451.0 195.137604 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335523 PEPMASS=268.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 158.0695 Da; putative annotation: N/A; putative formula: C6H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:7355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335523 SCANS=13984 67.029099 13.0 79.953499 51.0 80.035103 37.0 81.045097 357.0 83.0634 22.0 93.045502 135.0 107.047203 42.0 110.072304 999.0 112.731697 26.0 113.071899 26.0 130.098404 406.0 131.083801 75.0 137.032104 38.0 137.0401 106.0 140.084 117.0 146.062103 303.0 153.073303 41.0 154.060196 214.0 166.054092 53.0 170.092697 423.0 196.051193 46.0 204.102097 47.0 224.143906 37.0 224.170807 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335524 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 46.0415 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:083_p3_120min_VM_UR_Claudia_r1_DDA_NEG:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335524 SCANS=13985 53.487499 13.0 53.493999 11.0 53.5023 15.0 57.034901 22.0 59.014 10.0 71.014099 33.0 75.009003 371.0 83.014099 24.0 85.029701 309.0 95.014 122.0 99.008904 32.0 111.008904 16.0 113.024498 446.0 117.019501 11.0 129.019394 289.0 157.014206 312.0 159.066193 85.0 161.045502 77.0 175.024399 18.0 203.055801 999.0 221.066299 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335525 PEPMASS=215.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 34.0315 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1008:scan:5808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335525 SCANS=13986 54.280399 210.0 59.0131 570.0 71.013199 320.0 72.0448 315.0 78.117203 230.0 85.029099 253.0 88.039803 289.0 89.023903 252.0 101.024399 324.0 132.030106 518.0 143.119003 550.0 166.952301 279.0 171.113998 776.0 179.033203 246.0 181.071594 999.0 206.656906 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335526 PEPMASS=491.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335526 SCANS=13987 50.137501 27.0 53.504601 30.0 57.5275 28.0 59.626999 27.0 61.971802 31.0 69.289597 30.0 75.611603 27.0 84.008797 30.0 91.183197 31.0 94.025803 30.0 105.1464 34.0 131.085205 112.0 142.692001 32.0 145.064697 136.0 147.081207 46.0 154.545502 32.0 177.091095 263.0 184.885101 33.0 203.070602 93.0 319.132812 75.0 323.12851 200.0 325.177612 35.0 335.165405 999.0 379.155304 314.0 423.145386 944.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335527 PEPMASS=593.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 281.9168 Da; putative annotation: N/A; putative formula: C3H6O9S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335527 SCANS=13988 51.854698 56.0 51.974098 57.0 52.531399 53.0 56.1143 58.0 69.679398 51.0 75.874199 59.0 76.190598 63.0 78.926598 56.0 83.049896 219.0 85.029297 65.0 85.260399 56.0 92.273598 78.0 94.876503 56.0 115.059898 69.0 116.011497 60.0 121.029503 152.0 121.397202 69.0 129.019608 163.0 151.003601 85.0 169.013794 79.0 189.092194 297.0 205.087204 102.0 230.090302 71.0 231.754105 66.0 300.999512 115.0 311.128296 360.0 312.132385 116.0 356.993195 77.0 384.987488 999.0 385.991394 241.0 426.826111 75.0 434.366913 77.0 458.966614 71.0 534.870728 83.0 545.463013 74.0 558.530823 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335528 PEPMASS=489.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 310.1208 Da; putative annotation: N/A; putative formula: C12H26N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F7:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335528 SCANS=13989 51.1325 130.0 52.726898 130.0 57.099701 130.0 58.3922 148.0 59.013302 999.0 61.150902 158.0 63.788502 133.0 68.422096 137.0 71.013397 496.0 85.028801 153.0 89.0242 354.0 90.726402 136.0 97.029297 403.0 101.0242 483.0 106.581398 168.0 116.843697 168.0 199.076797 204.0 213.094406 181.0 225.092697 242.0 243.234695 194.0 309.11441 275.0 412.958313 185.0 489.178101 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335529 PEPMASS=505.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 164.2811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335529 SCANS=13990 50.484299 11.0 59.012402 999.0 61.934399 12.0 61.9869 17.0 65.380898 11.0 65.840103 28.0 65.841698 183.0 69.965202 11.0 71.0121 34.0 75.061203 11.0 80.939697 12.0 84.4347 12.0 89.022903 178.0 89.025703 13.0 94.923599 15.0 96.194199 11.0 97.714897 20.0 101.023003 45.0 113.0233 59.0 117.800201 14.0 119.033302 77.0 131.033493 13.0 143.033997 21.0 159.697403 12.0 161.0448 60.0 162.324097 12.0 177.0914 137.0 179.054596 242.0 242.175797 11.0 255.231796 62.0 277.216003 67.0 279.232208 79.0 280.237213 15.0 281.248199 421.0 283.262787 19.0 284.094513 12.0 284.26709 13.0 299.105011 15.0 303.234497 23.0 341.108398 895.0 341.126007 11.0 345.244598 11.0 363.091614 117.0 407.078186 15.0 429.508789 13.0 445.369385 101.0 460.563904 12.0 497.004211 11.0 505.358093 14.0 505.498199 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335530 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (R)-Pantetheine (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335530 SCANS=13991 70.0299 74.0 70.335999 30.0 82.480499 29.0 87.056999 33.0 95.3283 29.0 99.045998 35.0 112.986702 237.0 128.072403 281.0 129.067703 68.0 129.593399 35.0 130.033493 263.0 141.527206 37.0 146.082001 999.0 153.391296 33.0 199.106293 38.0 217.118698 256.0 259.112305 50.0 277.122803 924.0 299.525391 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335531 PEPMASS=481.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 302.1892 Da; putative annotation: N/A; putative formula: C12H26N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d-14:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335531 SCANS=13992 52.337502 199.0 55.646599 192.0 59.012402 999.0 61.563499 216.0 63.602501 204.0 66.390602 228.0 68.507401 306.0 69.540901 227.0 71.012497 501.0 71.153099 207.0 85.028503 306.0 86.343102 237.0 89.023201 884.0 95.887497 237.0 101.0233 512.0 120.940498 227.0 161.045197 667.0 179.055695 389.0 193.088593 303.0 305.477112 260.0 319.1922 754.0 363.388214 268.0 481.243988 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335532 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:4949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335532 SCANS=13993 59.0131 59.0 71.013298 97.0 73.029099 25.0 87.008499 999.0 89.0242 72.0 97.029099 12.0 101.0243 114.0 113.0243 61.0 115.040001 289.0 119.034897 73.0 131.035004 135.0 143.035294 26.0 155.0345 28.0 161.045502 374.0 179.056107 151.0 221.067093 27.0 233.066498 68.0 251.076996 83.0 281.088196 12.0 313.114288 21.0 341.108185 64.0 429.1203 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335533 PEPMASS=162.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 12.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:013_QC:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335533 SCANS=13994 55.018501 31.0 56.995499 49.0 57.034401 54.0 58.0056 20.0 59.013599 711.0 60.993 146.0 61.176201 20.0 69.0345 31.0 71.013603 426.0 72.969803 72.0 72.992897 76.0 73.029404 658.0 75.008698 42.0 81.034599 73.0 83.013901 193.0 84.021698 24.0 84.045197 19.0 85.029503 752.0 86.0327 42.0 86.047302 22.0 87.008499 70.0 89.0243 217.0 95.013901 35.0 97.029503 87.0 99.008797 38.0 99.045303 58.0 101.0242 274.0 103.003502 45.0 113.024597 211.0 115.920197 31.0 116.958801 40.0 117.034203 30.0 120.2603 20.0 122.967598 76.0 123.379997 20.0 125.024101 36.0 131.035202 576.0 132.038498 39.0 132.644104 22.0 143.034393 66.0 145.014297 88.0 146.520996 20.0 158.191498 20.0 160.892593 165.0 161.045807 591.0 161.082108 39.0 161.893906 73.0 162.022293 999.0 162.048798 50.0 162.076508 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335534 PEPMASS=384.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 42.9317 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335534 SCANS=13995 71.014297 467.0 74.990196 514.0 89.024399 625.0 89.099602 257.0 89.111504 164.0 89.6633 175.0 91.7435 129.0 95.952202 532.0 96.005501 117.0 96.960701 397.0 101.0243 222.0 101.215897 216.0 113.024902 462.0 119.033501 292.0 119.4505 315.0 134.046707 485.0 143.035294 304.0 143.608597 123.0 154.060699 310.0 161.0448 403.0 161.602493 251.0 179.057404 339.0 224.969803 321.0 341.109314 999.0 342.1185 187.0 384.04361 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335535 PEPMASS=389.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 48.0135 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-08-ESIneg_01_30831:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335535 SCANS=13996 71.014603 710.0 72.016602 179.0 85.380798 105.0 89.0243 999.0 90.361397 168.0 101.024101 457.0 113.019699 195.0 115.7967 105.0 119.036003 268.0 161.047104 126.0 164.051498 226.0 165.020996 268.0 175.999893 221.0 176.912704 121.0 179.073593 268.0 179.091705 142.0 190.027802 200.0 205.270706 263.0 205.903198 105.0 206.344101 179.0 207.054794 263.0 219.071594 242.0 341.013702 105.0 341.115906 515.0 343.044098 121.0 363.040314 263.0 389.180908 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335536 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-14-ESIneg_01_30838:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335536 SCANS=13997 70.997101 134.0 71.013901 828.0 71.091904 149.0 71.457298 201.0 71.542999 112.0 73.331398 157.0 85.029503 261.0 89.024696 686.0 89.475197 209.0 95.013199 350.0 101.024803 701.0 108.778801 417.0 113.170601 112.0 137.024506 485.0 137.169296 417.0 138.026794 335.0 179.036301 999.0 180.030701 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335537 PEPMASS=713.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 564.1484 Da; putative annotation: N/A; putative formula: C29H29N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335537 SCANS=13998 59.012402 81.0 61.979801 17.0 65.212097 21.0 71.012398 105.0 73.028 115.0 85.028099 148.0 87.438004 20.0 89.023399 190.0 89.818703 19.0 92.659203 40.0 101.023102 370.0 113.023102 368.0 131.033798 999.0 149.044601 304.0 167.033295 21.0 183.984207 21.0 191.055893 688.0 201.424301 19.0 230.576294 23.0 233.066803 110.0 245.066895 25.0 263.0784 319.0 268.71109 27.0 281.089813 129.0 345.136597 27.0 395.121796 328.0 455.14151 42.0 467.142303 25.0 527.164429 499.0 587.191711 29.0 599.188293 97.0 652.613281 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335538 PEPMASS=287.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 108.0099 Da; putative annotation: N/A; putative formula: H4N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335538 SCANS=13999 59.012299 246.0 71.012299 379.0 74.0233 72.0 79.955902 192.0 80.963799 457.0 87.007301 84.0 88.0392 271.0 89.023003 999.0 89.028 66.0 92.657204 86.0 92.662697 79.0 96.007401 61.0 98.023499 73.0 99.007698 57.0 101.023102 156.0 113.023003 193.0 113.0345 265.0 114.054604 227.0 116.070396 238.0 119.033897 62.0 126.054802 54.0 128.0345 459.0 130.982498 168.0 137.034805 171.0 143.034302 151.0 145.097198 153.0 154.061203 144.0 155.045395 52.0 156.077499 63.0 157.080002 63.0 158.977493 261.0 161.044907 174.0 171.077393 64.0 172.006897 156.0 173.091705 81.0 179.056305 676.0 187.108505 207.0 197.093399 93.0 198.025497 181.0 205.0867 203.0 213.072906 56.0 225.124405 94.0 227.1008 293.0 241.037094 61.0 241.065598 242.0 243.135605 58.0 269.113892 78.0 287.026611 54.0 287.060089 83.0 287.125885 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335539 PEPMASS=799.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 620.3932 Da; putative annotation: N/A; putative formula: C36H60O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335539 SCANS=14000 59.012798 931.0 62.9986 47.0 66.825203 45.0 70.644699 48.0 71.012802 688.0 73.028397 169.0 74.838097 46.0 83.012703 109.0 85.028297 207.0 86.308296 52.0 87.007301 52.0 88.476501 55.0 89.0233 750.0 95.013 60.0 97.028503 75.0 99.007896 79.0 101.0233 999.0 113.023201 418.0 119.033897 205.0 125.023201 49.0 131.033997 62.0 131.500397 51.0 143.033905 177.0 161.044907 381.0 179.055603 214.0 225.136597 97.0 236.105103 59.0 247.917206 60.0 262.205902 53.0 289.011993 54.0 302.195007 55.0 523.754272 54.0 753.444519 404.0 795.582825 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335540 PEPMASS=759.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID (delta mass: 562.1688 Da; putative annotation: N/A; putative formula: C33H22N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335540 SCANS=14001 65.0028 13.0 71.013496 20.0 81.034203 26.0 83.013702 13.0 83.049896 108.0 85.029198 18.0 89.002998 50.0 91.018898 24.0 93.034401 63.0 95.013901 21.0 101.024597 13.0 106.005997 38.0 109.029503 191.0 111.008904 21.0 111.045197 142.0 121.029602 763.0 123.008904 89.0 123.045197 127.0 127.003899 21.0 136.988205 21.0 137.024597 96.0 137.995697 15.0 138.032196 41.0 139.003998 30.0 153.055801 364.0 154.027603 14.0 154.998901 18.0 155.035095 91.0 161.046005 24.0 166.998703 95.0 182.022202 190.0 197.0457 999.0 299.078613 16.0 405.11911 23.0 423.130615 25.0 561.162903 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335541 PEPMASS=963.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 784.4814 Da; putative annotation: N/A; putative formula: C51H64N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335541 SCANS=14002 52.085701 91.0 53.255199 61.0 59.012901 509.0 71.0131 673.0 73.028603 188.0 82.692902 82.0 83.013199 115.0 85.028999 284.0 89.023804 221.0 95.013199 76.0 99.0084 128.0 101.024002 713.0 113.024399 267.0 121.096298 76.0 133.975494 83.0 135.412399 92.0 159.029999 128.0 161.045593 305.0 273.199005 83.0 319.211792 341.0 481.265015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335542 PEPMASS=483.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 322.2015 Da; putative annotation: N/A; putative formula: C17H22N8O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335542 SCANS=14003 53.694099 43.0 55.019299 25.0 57.034599 17.0 59.014198 237.0 71.009598 16.0 71.014198 217.0 73.0298 172.0 82.832298 11.0 83.014099 65.0 85.0299 154.0 87.008698 17.0 89.024902 62.0 95.014297 21.0 96.9701 16.0 99.008904 27.0 101.024902 396.0 111.0093 54.0 113.025101 180.0 119.0354 20.0 121.104103 11.0 125.025299 25.0 129.019897 19.0 131.034607 11.0 141.020203 11.0 143.034698 20.0 147.067093 19.0 159.029999 65.0 161.046097 115.0 171.120499 12.0 286.902802 13.0 319.132599 12.0 321.144287 10.0 321.193115 241.0 415.023407 15.0 447.106598 15.0 483.245789 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335543 PEPMASS=589.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 464.4262 Da; putative annotation: N/A; putative formula: C28H56N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335543 SCANS=14004 51.270802 16.0 57.034801 13.0 62.914902 13.0 65.494904 35.0 81.034897 46.0 83.014397 39.0 125.025002 999.0 168.616592 17.0 419.425201 118.0 459.464996 23.0 461.438812 427.0 463.417786 41.0 479.454712 20.0 485.440186 29.0 501.475891 20.0 503.452301 109.0 527.451477 51.0 545.455017 148.0 589.265076 57.0 589.454712 804.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335544 PEPMASS=371.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 30.0254 Da; putative annotation: N/A; putative formula: H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335544 SCANS=14005 54.622299 59.0 59.012501 491.0 67.165604 55.0 71.012497 291.0 73.028099 182.0 89.023003 92.0 101.023399 133.0 113.023003 153.0 120.1791 61.0 121.028 191.0 134.035706 140.0 149.059204 115.0 150.769302 65.0 167.180603 58.0 173.434799 78.0 181.064194 109.0 196.734406 70.0 197.314499 70.0 208.052399 65.0 209.059998 232.0 225.054199 106.0 237.054794 234.0 249.060501 224.0 254.058395 192.0 265.052612 160.0 267.065704 75.0 269.081512 78.0 277.050598 72.0 280.321899 68.0 283.06131 78.0 293.046814 306.0 305.00351 69.0 310.08429 82.0 311.056213 256.0 311.1138 80.0 323.090607 64.0 326.078613 181.0 331.027496 62.0 340.094513 109.0 341.102692 999.0 356.088715 168.0 371.111908 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335545 PEPMASS=299.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-2-Hydroxyethylpiperazine-N-3-propanesulfonic acid (delta mass: 48.0223 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T8_neg_2:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335545 SCANS=14006 55.2216 25.0 57.033199 37.0 59.0126 67.0 63.961399 38.0 64.951302 67.0 71.049202 33.0 72.991699 27.0 79.956398 490.0 80.915398 27.0 80.964203 122.0 83.049004 37.0 87.007401 37.0 93.033501 297.0 96.958603 30.0 135.0439 40.0 137.022995 24.0 143.789993 23.0 143.900299 36.0 145.064102 32.0 156.783798 26.0 157.052307 35.0 157.065308 433.0 175.074799 84.0 180.028 49.0 187.077393 72.0 208.023102 72.0 211.074799 31.0 219.035599 61.0 219.064697 270.0 219.102905 31.0 219.137695 27.0 237.091797 35.0 239.106003 65.0 249.092697 129.0 251.1082 474.0 255.070999 26.0 255.101395 90.0 265.086914 39.0 269.085999 28.0 269.1185 246.0 281.116608 72.0 283.097809 29.0 299.01889 61.0 299.059814 42.0 299.093414 188.0 299.127899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335546 PEPMASS=170.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 69.968 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_51:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335546 SCANS=14007 51.8004 12.0 57.0331 63.0 72.991798 19.0 75.007004 17.0 83.012604 121.0 85.027802 52.0 88.324699 12.0 96.958397 17.0 101.023102 999.0 102.218597 14.0 111.007698 21.0 111.079803 13.0 119.173302 12.0 127.001701 92.0 135.874207 12.0 154.997696 21.0 164.000702 12.0 164.253998 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335547 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 135.0416 Da; putative annotation: N/A; putative formula: C2HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335547 SCANS=14008 53.2854 111.0 55.076 98.0 59.013199 614.0 65.208801 120.0 66.108902 110.0 71.013298 746.0 72.7034 105.0 83.013702 188.0 85.029297 852.0 87.008301 165.0 89.0243 443.0 101.024498 597.0 113.024696 210.0 113.244102 120.0 114.682701 180.0 117.533798 126.0 119.035004 251.0 126.269501 114.0 126.521301 111.0 127.711899 125.0 134.036804 217.0 143.531906 139.0 158.959198 158.0 160.0168 211.0 161.045807 334.0 167.197601 125.0 175.040497 177.0 179.015793 155.0 179.055801 327.0 235.081604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335548 PEPMASS=207.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:3757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335548 SCANS=14009 50.002998 171.0 59.014198 200.0 65.008698 171.0 65.994797 171.0 87.006699 171.0 88.032303 171.0 89.028 171.0 90.9813 171.0 93.050598 171.0 96.000603 171.0 99.000801 171.0 100.992203 200.0 106.036499 171.0 116.9403 171.0 118.024902 200.0 119.046997 171.0 121.0411 200.0 132.037094 171.0 134.031006 171.0 135.035095 200.0 136.042999 171.0 142.988007 171.0 145.044006 171.0 159.033707 171.0 160.036697 400.0 161.037399 999.0 162.048401 400.0 163.057297 400.0 189.457306 171.0 190.036194 200.0 207.034805 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335549 PEPMASS=186.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Isobutyrylglycine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335549 SCANS=14010 41.9986 19.0 59.090302 14.0 69.034599 17.0 74.017502 34.0 74.018898 13.0 74.024803 998.0 79.957001 24.0 86.025902 18.0 87.0093 20.0 88.040604 23.0 97.946297 14.0 98.0616 49.0 100.040703 28.0 100.076797 289.0 100.933701 23.0 110.859001 14.0 115.021202 144.0 116.024399 126.0 118.051399 23.0 126.056099 345.0 126.070297 26.0 126.092102 35.0 128.035294 20.0 130.051193 34.0 141.868698 20.0 142.944397 19.0 144.047302 43.0 144.066803 999.0 144.960205 18.0 160.042404 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335550 PEPMASS=687.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AVE6324 (delta mass: 46.0092 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_504:scan:7419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335550 SCANS=14011 72.365196 48.0 76.632103 57.0 356.197388 71.0 444.214294 999.0 641.18573 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335551 PEPMASS=312.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 151.9003 Da; putative annotation: N/A; putative formula: CN2O-1S4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank03_neg:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335551 SCANS=14012 52.892399 21.0 54.239101 21.0 57.0341 32.0 59.013401 366.0 71.013496 999.0 72.0168 32.0 73.0177 46.0 73.029198 331.0 73.1726 17.0 77.094803 17.0 83.013603 89.0 85.029404 387.0 85.032097 37.0 87.008698 17.0 89.0243 63.0 89.042603 17.0 95.013901 57.0 97.029503 34.0 99.008797 155.0 101.024399 665.0 103.028702 45.0 112.053398 21.0 113.024399 605.0 120.901199 89.0 122.8983 549.0 129.235794 20.0 132.562302 19.0 143.035004 40.0 159.0298 62.0 161.045593 231.0 208.984695 27.0 208.994507 19.0 212.667892 17.0 242.433197 18.0 292.542786 17.0 301.532196 23.0 313.110413 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335552 PEPMASS=667.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 488.3495 Da; putative annotation: N/A; putative formula: C24H49N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335552 SCANS=14013 50.410198 110.0 56.551399 124.0 59.012199 591.0 68.4161 123.0 71.012299 412.0 81.908997 134.0 82.696701 159.0 88.497002 152.0 89.022903 999.0 113.023399 168.0 119.033501 320.0 139.072403 197.0 161.044403 201.0 163.815903 158.0 179.055695 204.0 339.200989 372.0 448.463287 188.0 525.085022 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335553 PEPMASS=419.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 226.1027 Da; putative annotation: N/A; putative formula: C12H18O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335553 SCANS=14014 56.1105 91.0 57.0331 154.0 59.012501 714.0 64.125397 91.0 71.012497 837.0 72.991699 445.0 75.007301 642.0 85.028 912.0 87.007301 300.0 89.023003 237.0 91.793297 143.0 99.007004 120.0 101.0233 111.0 103.002403 194.0 113.023201 999.0 117.017799 136.0 117.7855 104.0 181.104095 204.0 193.034805 303.0 212.336807 98.0 226.593094 114.0 324.48291 117.0 419.139404 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335554 PEPMASS=577.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 416.4015 Da; putative annotation: N/A; putative formula: C29H52O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:23598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335554 SCANS=14015 59.017502 157.0 71.017197 462.0 73.030602 107.0 83.017197 29.0 85.031303 217.0 85.037003 58.0 101.023903 849.0 113.020599 350.0 113.031898 67.0 161.044205 438.0 277.222504 52.0 279.228912 420.0 281.247406 999.0 283.262512 211.0 296.235687 162.0 311.230804 249.0 313.24649 167.0 562.360229 149.0 577.401672 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335555 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isomaltose (delta mass: 120.0211 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335555 SCANS=14016 50.8633 36.0 59.012501 574.0 61.9869 68.0 65.320801 36.0 71.012398 678.0 73.028 115.0 80.125504 37.0 83.012199 55.0 84.524002 43.0 85.027901 124.0 87.007202 50.0 89.023102 999.0 93.033096 138.0 95.012604 48.0 95.585999 38.0 101.023003 757.0 113.022903 385.0 113.683899 35.0 116.049797 32.0 117.6661 41.0 119.033699 376.0 119.049004 117.0 121.487 57.0 123.043602 91.0 131.0336 107.0 133.268402 37.0 137.023102 890.0 143.034103 61.0 151.039703 44.0 153.054306 156.0 161.044601 138.0 179.033707 393.0 179.055603 109.0 181.693695 36.0 192.256897 46.0 209.044693 96.0 221.066193 248.0 230.034698 54.0 239.055893 360.0 281.065002 61.0 291.871094 41.0 299.076111 37.0 299.113007 59.0 341.086914 159.0 389.711395 38.0 408.265503 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335556 PEPMASS=509.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 194.078 Da; putative annotation: N/A; putative formula: C11H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335556 SCANS=14017 108.020203 25.0 116.9272 58.0 121.028 11.0 123.0438 16.0 135.044006 10.0 137.0233 53.0 152.010193 10.0 161.023102 11.0 163.002502 110.0 164.0103 408.0 165.018204 880.0 166.021194 16.0 167.033707 44.0 188.046906 11.0 189.018402 15.0 189.9897 56.0 190.997604 142.0 191.033997 11.0 192.005493 80.0 197.044693 11.0 209.008408 283.0 211.039093 11.0 212.047501 29.0 214.026306 11.0 227.034607 13.0 228.042404 25.0 229.050003 13.0 232.037292 14.0 247.060806 36.0 255.029602 17.0 256.037292 188.0 271.060913 76.0 272.032104 12.0 273.040985 10.0 299.019501 12.0 300.0271 581.0 301.031189 19.0 314.043396 22.0 315.05069 999.0 316.054108 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335557 PEPMASS=671.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 496.1806 Da; putative annotation: N/A; putative formula: C21H28N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335557 SCANS=14018 59.012798 92.0 70.162804 22.0 71.012901 144.0 72.991997 36.0 73.028603 184.0 83.012497 22.0 85.028603 364.0 87.007797 999.0 87.013901 51.0 93.009598 26.0 95.012901 72.0 96.959099 170.0 97.028397 26.0 99.007797 25.0 103.039398 149.0 110.974197 45.0 111.007401 68.0 113.023499 537.0 113.032402 30.0 115.002899 136.0 127.038902 39.0 129.018494 49.0 139.003098 49.0 157.013901 162.0 175.024399 502.0 224.9991 34.0 273.02829 25.0 303.071289 62.0 377.112091 41.0 493.119812 338.0 496.198608 25.0 671.19928 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335558 PEPMASS=639.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 490.1681 Da; putative annotation: N/A; putative formula: C34H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096921_n:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335558 SCANS=14019 51.620998 119.0 54.582298 141.0 58.193802 114.0 59.012501 714.0 62.628601 123.0 66.163696 123.0 71.012398 663.0 82.294098 128.0 85.028 173.0 89.023003 999.0 99.007401 987.0 104.590302 126.0 113.023003 523.0 119.033798 235.0 125.023201 535.0 133.977493 150.0 139.609894 121.0 143.034393 207.0 146.301102 149.0 149.0439 280.0 161.079803 189.0 168.041504 230.0 172.761703 149.0 191.055801 449.0 198.398407 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335559 PEPMASS=629.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ366351 Cefazolin|3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 176.1049 Da; putative annotation: N/A; putative formula: C8H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097001_n:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335559 SCANS=14020 57.974098 68.0 59.637402 39.0 67.913696 43.0 69.019203 999.0 70.6912 44.0 73.1744 40.0 93.215302 41.0 105.2686 46.0 109.026802 51.0 125.023201 713.0 126.336098 48.0 127.007103 90.0 130.9729 231.0 137.017197 69.0 140.010803 68.0 143.001999 140.0 148.704102 48.0 153.054092 56.0 155.033798 116.0 163.033295 71.0 167.027298 960.0 167.070404 51.0 168.011703 91.0 174.042603 70.0 175.096802 340.0 183.065506 107.0 187.408493 63.0 197.045105 241.0 207.023193 268.0 251.013397 191.0 303.668304 64.0 311.078705 80.0 341.087402 474.0 467.119507 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335560 PEPMASS=314.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 121.0164 Da; putative annotation: 3-Hydroxy-4-pyridinecarboxylic acid; putative formula: C6H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335560 SCANS=14021 59.0135 30.0 71.013702 34.0 72.992897 47.0 73.029297 12.0 75.008598 11.0 85.029404 90.0 89.0243 29.0 94.029602 122.0 95.013603 24.0 99.008698 13.0 101.0242 19.0 103.003502 49.0 113.016403 11.0 113.024399 271.0 115.003403 12.0 129.019302 16.0 131.034805 31.0 138.019608 999.0 138.055603 21.0 157.014404 13.0 175.024597 54.0 193.035202 299.0 227.086304 54.0 253.083496 35.0 314.052185 20.0 314.122314 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335561 PEPMASS=607.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 458.1947 Da; putative annotation: Platyphylloside; putative formula: C25H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335561 SCANS=14022 59.012402 413.0 71.012299 361.0 73.027901 86.0 78.957397 112.0 83.012001 26.0 85.027901 110.0 89.022903 409.0 91.905197 26.0 95.0121 37.0 96.968201 323.0 99.007401 125.0 99.043602 37.0 101.023102 333.0 112.984703 29.0 113.023201 166.0 119.033096 81.0 121.027802 28.0 125.0233 66.0 131.033798 132.0 136.606903 27.0 143.0336 62.0 149.044998 31.0 149.059097 29.0 158.817703 30.0 161.044403 28.0 164.046906 51.0 167.0327 49.0 179.056107 29.0 179.069702 54.0 191.055695 93.0 197.045303 124.0 212.069107 28.0 219.522903 29.0 227.092102 202.0 239.055695 41.0 295.13501 211.0 311.077301 32.0 313.144806 805.0 315.632202 28.0 324.046295 30.0 337.116913 26.0 341.089813 70.0 358.401794 27.0 365.373413 29.0 450.704803 27.0 461.1633 37.0 475.197388 346.0 475.259399 33.0 539.177673 100.0 607.240601 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335562 PEPMASS=371.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-GLUCONO-1,5-LACTONE"" (delta mass: 194.081 Da; putative annotation: Perseitol; putative formula: C7H14O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335562 SCANS=14023 56.0383 84.0 56.313999 84.0 57.0336 96.0 59.012798 649.0 61.549 82.0 71.012901 482.0 72.992104 191.0 73.028503 284.0 74.474602 76.0 75.007797 182.0 78.958 539.0 80.964203 325.0 83.012901 121.0 85.028603 300.0 86.930199 84.0 87.007698 168.0 89.023499 443.0 96.959099 618.0 96.968597 145.0 98.023903 97.0 99.007599 126.0 100.039703 94.0 101.023499 440.0 103.919296 86.0 113.023399 455.0 114.661903 86.0 122.783897 90.0 127.039101 93.0 129.018707 169.0 131.034103 83.0 133.981796 78.0 143.034195 135.0 148.063705 100.0 151.990906 90.0 154.013397 76.0 161.045105 262.0 163.060699 264.0 170.046295 111.0 176.1082 88.0 193.071503 373.0 208.901901 76.0 210.5672 158.0 215.103806 91.0 303.505798 85.0 325.114288 999.0 326.117401 104.0 361.83139 115.0 370.080811 136.0 371.063385 136.0 371.097687 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335563 PEPMASS=505.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 356.2201 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335563 SCANS=14024 55.017601 39.0 56.141899 54.0 57.033199 23.0 59.009499 14.0 59.012501 305.0 69.033096 13.0 69.689598 37.0 71.0084 14.0 71.012497 393.0 72.991699 20.0 73.028099 148.0 75.007202 10.0 83.012604 56.0 85.023201 12.0 85.028099 147.0 85.032799 16.0 87.007202 19.0 89.023003 103.0 95.012497 28.0 96.778297 14.0 97.027901 25.0 99.007401 59.0 101.023003 233.0 113.022903 86.0 119.033302 14.0 125.022797 26.0 131.033493 26.0 143.033798 17.0 149.023193 11.0 149.044006 41.0 159.028702 17.0 161.044205 137.0 233.065598 19.0 293.087585 18.0 355.213806 11.0 373.151489 12.0 373.222687 501.0 505.194214 34.0 505.265411 999.0 505.344086 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335564 PEPMASS=551.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 372.215 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097073_n:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335564 SCANS=14025 52.962299 105.0 59.012501 741.0 63.434502 121.0 65.908501 106.0 69.068398 103.0 71.012497 862.0 73.028 274.0 75.007202 280.0 77.6436 115.0 85.028 364.0 87.007401 186.0 89.023102 999.0 91.903801 145.0 101.017197 137.0 101.023003 748.0 107.724403 126.0 113.023003 259.0 131.033493 359.0 138.031296 304.0 144.431503 128.0 149.044601 283.0 153.055405 172.0 159.029404 148.0 161.044495 348.0 191.056793 145.0 195.065903 143.0 197.045197 230.0 202.172195 120.0 205.086197 196.0 208.072693 171.0 209.080704 213.0 218.302002 140.0 341.085907 154.0 359.150085 817.0 371.112701 235.0 372.209595 181.0 373.224304 871.0 404.151489 159.0 419.172485 456.0 486.080109 164.0 500.426514 159.0 505.264893 415.0 551.21051 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335565 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 178.048 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335565 SCANS=14026 59.0126 502.0 61.971001 19.0 62.7323 18.0 65.520103 20.0 68.060898 24.0 71.012604 473.0 72.192299 20.0 73.028297 100.0 75.0075 20.0 83.012604 26.0 85.028297 229.0 87.0075 55.0 88.9869 27.0 89.023201 999.0 95.012604 40.0 97.028198 26.0 99.007599 36.0 101.023201 493.0 113.0233 724.0 119.033897 222.0 124.099701 20.0 131.033905 392.0 138.552704 22.0 143.033997 94.0 149.044601 372.0 150.943497 20.0 161.044693 240.0 177.083099 17.0 179.055405 265.0 179.617004 23.0 191.055801 108.0 201.228104 20.0 203.177002 19.0 220.290695 23.0 221.014694 30.0 221.027603 148.0 221.041504 44.0 221.051605 39.0 221.066299 281.0 233.066406 39.0 251.077805 25.0 311.098206 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335566 PEPMASS=353.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309051 Dihydrobenzoic acid pentose (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335566 SCANS=14027 81.0336 14.0 91.017998 13.0 108.020699 163.0 109.028503 999.0 149.008804 92.0 151.024597 14.0 152.010803 134.0 153.0186 937.0 192.998795 200.0 218.848999 12.0 220.993896 158.0 285.061798 789.0 325.041199 14.0 353.036499 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335567 PEPMASS=659.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 498.2637 Da; putative annotation: N/A; putative formula: C30H34N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335567 SCANS=14028 67.700699 25.0 71.012604 200.0 73.028099 96.0 85.028198 72.0 89.023102 27.0 98.935402 22.0 99.007599 31.0 101.0233 125.0 111.0438 25.0 113.023003 87.0 159.029007 41.0 161.044693 302.0 223.110703 21.0 299.144104 26.0 329.234009 999.0 359.203796 35.0 367.694 24.0 377.213196 125.0 399.870514 30.0 438.161987 27.0 460.178802 30.0 613.302917 449.0 623.246887 31.0 659.306091 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335568 PEPMASS=1926.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 1285.3837 Da; putative annotation: N/A; putative formula: C62H66N9O16P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_BE3_01_3269:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335568 SCANS=14029 127.041801 38.0 145.052307 20.0 191.0923 12.0 262.062012 28.0 263.070892 19.0 290.058685 999.0 291.065613 808.0 292.067902 94.0 315.064789 60.0 345.075989 20.0 419.110413 40.0 597.197388 489.0 598.20282 157.0 599.200195 13.0 641.187195 321.0 641.345886 10.0 642.187805 99.0 643.188904 18.0 1283.396606 29.0 1284.391113 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335569 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 248.0894 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335569 SCANS=14030 55.973999 68.0 57.0336 85.0 59.012798 888.0 71.012901 388.0 72.992203 282.0 73.028503 190.0 75.007797 325.0 83.012802 82.0 83.049301 101.0 85.028603 299.0 86.023804 62.0 86.789902 67.0 87.007698 999.0 89.023201 398.0 95.012398 67.0 95.049004 72.0 97.028198 125.0 99.007202 64.0 99.044098 88.0 101.023102 194.0 103.003304 65.0 109.028603 110.0 111.043999 121.0 112.039497 74.0 113.023102 251.0 115.038902 102.0 121.028198 213.0 121.064301 101.0 123.044098 77.0 125.023697 111.0 127.039497 126.0 128.157898 63.0 135.044495 71.0 135.081207 66.0 141.054596 70.0 151.075897 75.0 177.089798 62.0 186.266098 74.0 203.106705 104.0 215.056107 274.0 224.330307 175.0 233.116104 65.0 244.576599 71.0 247.082108 581.0 248.116898 62.0 289.303101 70.0 353.127502 100.0 361.159088 88.0 379.102295 109.0 397.148499 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335570 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335570 SCANS=14031 59.012798 337.0 69.033501 43.0 71.012802 145.0 72.991997 36.0 73.028198 106.0 75.002701 38.0 75.007698 777.0 78.958 32.0 83.012604 31.0 85.028397 40.0 87.007797 212.0 89.023399 198.0 97.028503 211.0 98.023598 32.0 99.007599 78.0 101.023598 236.0 111.007599 43.0 113.023399 114.0 127.049797 57.0 128.034393 485.0 129.017899 99.0 131.034195 66.0 141.018494 167.0 142.050003 44.0 145.060898 70.0 146.044693 65.0 149.044403 38.0 154.086502 46.0 159.0289 79.0 161.044403 58.0 173.091904 73.0 175.059692 35.0 185.056 44.0 198.076508 491.0 199.080399 329.0 200.080994 400.0 203.055695 50.0 210.074997 33.0 221.065094 73.0 222.212097 34.0 252.098206 49.0 253.084 31.0 263.077209 43.0 270.110504 129.0 355.162598 55.0 363.091888 109.0 363.141113 36.0 381.098114 57.0 399.112915 999.0 399.169586 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335571 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 242.1517 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:7476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335571 SCANS=14032 59.013 145.0 67.017998 27.0 69.435097 25.0 71.013298 85.0 80.2267 29.0 87.008301 47.0 87.564903 29.0 88.987701 28.0 89.024002 182.0 93.034203 98.0 93.195 26.0 93.364799 25.0 96.959801 283.0 101.0242 129.0 108.406502 30.0 111.045303 37.0 113.0243 77.0 119.034798 96.0 125.0243 114.0 161.045502 40.0 163.039993 59.0 165.019302 44.0 165.055496 71.0 169.014008 234.0 170.881195 27.0 171.594193 26.0 173.045502 71.0 177.019196 59.0 179.056198 37.0 179.071396 38.0 191.056 999.0 191.064407 39.0 192.059601 47.0 224.064301 51.0 244.000793 34.0 245.359299 33.0 246.0159 33.0 277.173706 32.0 286.233398 33.0 299.991486 36.0 301.000305 31.0 311.762512 29.0 331.082886 59.0 337.09259 144.0 346.703888 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335572 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 249.1363 Da; putative annotation: N/A; putative formula: C14H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H2:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335572 SCANS=14033 59.0131 999.0 59.4604 315.0 71.013298 647.0 83.050003 348.0 86.980301 369.0 89.024101 893.0 94.694901 320.0 101.024101 380.0 113.024597 797.0 119.0354 698.0 141.309692 335.0 169.087601 767.0 179.056 662.0 272.617798 430.0 332.639496 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335573 PEPMASS=307.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 112.0014 Da; putative annotation: N/A; putative formula: C2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335573 SCANS=14034 75.007698 34.0 78.958 11.0 87.007797 12.0 89.0233 173.0 96.968498 12.0 99.007896 21.0 101.023399 35.0 129.003403 21.0 129.018204 83.0 144.998505 15.0 145.097305 409.0 148.966599 40.0 154.9151 13.0 156.998306 16.0 159.028793 13.0 171.014404 37.0 177.039398 26.0 179.055405 42.0 184.9935 47.0 187.009201 97.0 187.107697 16.0 194.972794 13.0 195.0504 999.0 195.066101 15.0 197.030197 22.0 198.904694 13.0 199.009201 58.0 200.971298 22.0 201.0242 11.0 214.986893 133.0 216.912903 20.0 217.002106 241.0 217.020905 51.0 217.118896 77.0 218.981903 38.0 222.902802 16.0 230.953598 16.0 232.997498 145.0 235.013199 426.0 239.000702 15.0 241.020004 45.0 270.926392 72.0 288.936188 43.0 289.041504 102.0 306.882294 12.0 307.033813 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335574 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335574 SCANS=14035 55.017899 20.0 57.033401 14.0 59.012798 308.0 69.0336 11.0 71.012802 186.0 73.028397 313.0 81.033501 14.0 83.012703 30.0 85.028503 220.0 89.023399 125.0 97.028603 34.0 99.008102 11.0 101.023399 593.0 103.039001 28.0 113.023399 182.0 115.038803 45.0 118.500999 11.0 119.049301 219.0 125.023499 11.0 127.039101 19.0 131.033997 132.0 133.049698 45.0 135.030396 14.0 143.035004 21.0 145.0495 38.0 161.029297 21.0 161.044693 736.0 161.060303 19.0 162.048203 19.0 163.037292 28.0 163.040497 28.0 163.048294 14.0 163.060394 999.0 164.070404 10.0 173.930496 12.0 189.075104 16.0 207.030197 60.0 207.051895 15.0 207.087097 556.0 207.110107 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335575 PEPMASS=1131.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 566.1361 Da; putative annotation: N/A; putative formula: C28H26N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8331:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335575 SCANS=14036 101.025902 18.0 113.026199 13.0 117.035896 43.0 119.050102 136.0 121.028999 41.0 125.0215 10.0 127.039101 14.0 145.029602 399.0 147.044601 14.0 149.058899 14.0 151.076202 19.0 161.027893 20.0 161.041504 23.0 162.034195 16.0 163.040207 507.0 164.040802 15.0 165.019196 75.0 171.030106 26.0 177.056198 999.0 178.059998 55.0 179.057205 55.0 187.042297 23.0 195.066895 191.0 196.069595 23.0 221.046097 724.0 222.048004 61.0 223.077499 13.0 231.065903 54.0 237.080704 28.0 239.057602 15.0 267.066986 30.0 268.066101 12.0 315.086395 35.0 341.107391 20.0 359.115906 29.0 401.109009 58.0 402.111908 16.0 403.10791 16.0 565.155823 288.0 566.161621 53.0 567.15332 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335576 PEPMASS=323.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 121.047 Da; putative annotation: N/A; putative formula: C2H7N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335576 SCANS=14037 59.013802 43.0 63.8857 18.0 70.550499 19.0 71.013702 33.0 85.029404 27.0 92.441299 21.0 101.024597 23.0 114.471901 23.0 115.205902 26.0 120.989304 21.0 121.029297 22.0 161.045593 37.0 163.049698 27.0 173.496399 81.0 202.078796 999.0 202.096207 53.0 202.101105 92.0 202.107605 46.0 233.590302 22.0 277.13089 31.0 279.135193 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335577 PEPMASS=535.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 384.288 Da; putative annotation: N/A; putative formula: C22H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335577 SCANS=14038 52.893501 253.0 56.044701 201.0 59.0131 469.0 67.171204 213.0 71.013298 999.0 75.330498 213.0 78.394302 307.0 78.399399 485.0 78.404297 223.0 78.416603 488.0 83.013802 246.0 89.024597 266.0 91.920403 239.0 101.024399 786.0 133.050797 341.0 161.0457 445.0 176.546707 236.0 197.770493 257.0 235.081497 322.0 253.254105 374.0 307.721588 251.0 313.535004 254.0 313.574493 569.0 313.616486 936.0 313.651489 538.0 489.345612 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335578 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 106.0629 Da; putative annotation: N/A; putative formula: C5H6N4O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335578 SCANS=14039 51.0317 25.0 57.0336 47.0 59.0131 80.0 65.002602 34.0 71.013397 247.0 77.693497 31.0 81.034203 332.0 83.013496 127.0 85.029404 45.0 87.0084 524.0 93.034599 53.0 115.003601 587.0 115.7826 37.0 119.050102 236.0 123.045197 385.0 125.0243 149.0 139.003601 46.0 139.075607 37.0 151.003006 57.0 151.075806 78.0 156.968597 34.0 167.034897 484.0 175.024704 999.0 189.055801 56.0 211.097107 46.0 213.076599 46.0 273.076813 632.0 273.103485 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335579 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 174.0526 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:5222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335579 SCANS=14040 51.920799 59.0 53.594898 61.0 61.8489 57.0 62.522999 55.0 63.7113 58.0 65.7621 58.0 71.013496 72.0 71.694099 77.0 71.975403 73.0 74.862503 58.0 76.232399 70.0 76.2659 61.0 85.6026 65.0 93.034302 130.0 119.050102 93.0 121.062698 71.0 121.663002 75.0 125.0243 77.0 137.024002 86.0 138.462708 66.0 149.745193 73.0 163.040405 136.0 173.045303 999.0 181.548004 80.0 190.8479 94.0 191.055801 175.0 211.782898 81.0 285.821899 72.0 337.092987 731.0 338.095703 140.0 373.482391 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335580 PEPMASS=539.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 210.0882 Da; putative annotation: N/A; putative formula: C5H15N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335580 SCANS=14041 52.354301 24.0 56.091999 21.0 56.119202 24.0 72.9916 66.0 91.798103 42.0 91.802803 35.0 102.320999 33.0 109.027802 38.0 118.925797 36.0 133.028595 50.0 135.034195 48.0 135.043793 450.0 136.047394 65.0 147.176605 29.0 147.385193 33.0 149.022705 27.0 151.038406 34.0 151.075394 33.0 156.159393 31.0 161.0233 207.0 165.090103 26.0 167.069199 31.0 179.033997 151.0 179.068604 33.0 181.379898 29.0 183.139099 29.0 197.044998 36.0 270.016205 40.0 271.025085 79.0 285.04129 104.0 299.019196 743.0 299.051697 58.0 301.143005 31.0 313.033295 169.0 314.042786 999.0 329.065887 822.0 367.189606 32.0 408.372803 35.0 479.467407 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335581 PEPMASS=357.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 162.0137 Da; putative annotation: N/A; putative formula: CH2N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335581 SCANS=14042 65.002899 76.0 79.956497 102.0 79.9571 137.0 79.957802 114.0 79.958504 68.0 80.963303 108.0 80.963898 232.0 80.9646 364.0 80.965302 366.0 80.966003 237.0 80.966698 115.0 81.032997 79.0 81.0336 135.0 81.034302 159.0 81.035004 115.0 81.035698 64.0 109.065102 75.0 109.0662 82.0 111.042397 62.0 111.043503 135.0 111.044601 211.0 111.045799 208.0 111.046898 131.0 111.047997 60.0 128.017593 80.0 128.018906 62.0 146.079102 103.0 146.080795 172.0 146.082504 185.0 146.084198 123.0 146.0858 61.0 151.071594 91.0 151.073303 235.0 151.075104 390.0 151.076904 451.0 151.078598 319.0 151.080399 172.0 195.058594 139.0 195.061096 447.0 195.063705 771.0 195.066299 999.0 195.068893 770.0 195.071503 449.0 195.074097 151.0 357.065399 108.0 357.071808 208.0 357.078186 308.0 357.084595 289.0 357.091003 181.0 357.097412 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335582 PEPMASS=658.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 479.2361 Da; putative annotation: N/A; putative formula: C34H29N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B10_92:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335582 SCANS=14043 56.9104 102.0 58.4422 104.0 59.013 999.0 61.148899 126.0 71.0131 538.0 73.028603 137.0 73.767601 124.0 85.028999 264.0 89.023903 554.0 101.024002 657.0 113.024399 396.0 119.034599 329.0 125.024696 180.0 153.586899 135.0 161.045395 195.0 179.055893 294.0 212.781906 139.0 221.067505 416.0 249.829895 168.0 263.076813 181.0 311.2052 140.0 523.25647 144.0 583.452881 163.0 615.282227 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335583 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 200.1414 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1712_Ld1s_liver_P80_20200814222716:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335583 SCANS=14044 58.0247 104.0 59.0257 54.0 61.749001 52.0 70.497002 79.0 70.500298 120.0 73.419296 56.0 74.0196 131.0 78.954803 143.0 86.021301 62.0 86.730499 68.0 90.519798 63.0 96.118599 55.0 96.540001 79.0 99.055496 130.0 117.948402 62.0 128.034302 335.0 143.045303 470.0 159.794006 65.0 160.006699 107.0 179.045395 95.0 210.088501 75.0 240.174301 61.0 254.077499 145.0 272.088715 247.0 306.076599 999.0 316.090912 61.0 506.220215 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335584 PEPMASS=402.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 61.0273 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC07_Hilic_neg:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335584 SCANS=14045 60.0163 257.0 60.020599 41.0 71.013298 648.0 72.015099 135.0 73.995697 46.0 74.024696 46.0 83.012497 121.0 86.0336 74.0 88.039597 828.0 89.0252 999.0 90.027901 428.0 101.020599 107.0 101.027603 120.0 102.031197 134.0 111.014503 140.0 113.025497 310.0 114.024002 340.0 119.035202 772.0 120.0411 203.0 127.002197 433.0 130.063599 151.0 141.016693 252.0 144.072601 96.0 154.091507 99.0 159.960297 134.0 160.046005 34.0 170.040695 415.0 170.054199 104.0 177.967896 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335585 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:102040"" (delta mass: 282.0739 Da; putative annotation: N/A; putative formula: C13H14O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335585 SCANS=14046 71.013802 54.0 81.034599 38.0 83.013802 38.0 85.029503 30.0 89.024399 68.0 93.034599 61.0 101.024498 69.0 108.021797 81.0 109.029602 302.0 113.024498 54.0 117.034698 59.0 119.035103 48.0 121.029602 31.0 123.045303 435.0 125.024498 228.0 133.029602 54.0 134.037506 133.0 135.045303 43.0 137.024506 88.0 149.024597 49.0 151.003799 46.0 152.011703 105.0 153.019394 197.0 161.024506 42.0 161.045593 61.0 162.032394 52.0 167.035004 999.0 168.0065 247.0 173.0457 42.0 179.035095 31.0 179.056107 45.0 181.014404 43.0 191.035095 190.0 191.056107 32.0 193.014297 51.0 202.078796 227.0 209.0457 64.0 231.102493 40.0 243.066299 229.0 269.045685 34.0 271.06131 204.0 272.069092 320.0 275.09259 175.0 287.092499 405.0 385.129211 32.0 403.102814 29.0 403.233612 249.0 449.108704 588.0 449.144989 316.0 449.275085 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335586 PEPMASS=647.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 498.158 Da; putative annotation: N/A; putative formula: C32H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335586 SCANS=14047 50.1292 115.0 51.5462 112.0 59.013901 999.0 59.372898 127.0 60.282299 113.0 62.454899 120.0 67.018799 185.0 71.013802 802.0 71.368301 113.0 71.787804 127.0 75.3936 116.0 83.013702 164.0 84.2136 119.0 85.029602 561.0 87.008598 464.0 89.024597 294.0 97.029297 192.0 99.801498 149.0 113.017601 128.0 113.0242 743.0 121.703796 130.0 130.8591 146.0 131.035294 210.0 149.045197 243.0 151.061005 460.0 190.761902 159.0 265.092987 267.0 283.104004 195.0 303.640106 183.0 616.807678 209.0 647.208374 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335587 PEPMASS=333.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 164.0628 Da; putative annotation: N/A; putative formula: C13H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335587 SCANS=14048 53.4114 35.0 54.075401 34.0 57.033699 45.0 64.451302 37.0 70.575897 36.0 71.013397 60.0 81.034302 40.0 83.013603 94.0 89.0242 76.0 97.851997 43.0 105.954697 41.0 107.014099 82.0 115.040298 51.0 123.93 39.0 125.024597 337.0 126.028 77.0 127.029602 50.0 151.003601 213.0 152.007294 49.0 153.008408 80.0 156.664902 46.0 169.014008 105.0 171.020004 50.0 179.055893 100.0 193.423706 45.0 206.994705 75.0 271.109589 86.0 333.07431 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335588 PEPMASS=813.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 512.0809 Da; putative annotation: N/A; putative formula: C13H26N2O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:7756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335588 SCANS=14049 52.707001 44.0 53.944099 43.0 59.013199 62.0 62.0009 46.0 64.939598 48.0 81.5401 45.0 84.232597 48.0 84.727997 53.0 89.792297 49.0 89.901398 51.0 97.758102 51.0 101.239197 54.0 101.528801 51.0 118.990997 52.0 125.024498 231.0 159.044403 79.0 161.024506 67.0 169.014099 335.0 179.035095 54.0 184.537094 49.0 189.019608 97.0 191.035004 115.0 191.056396 65.0 194.176605 60.0 201.019394 103.0 203.035294 66.0 209.621201 54.0 217.013596 116.0 226.998993 80.0 229.014496 118.0 231.029999 77.0 235.0242 81.0 239.337799 54.0 245.009201 226.0 247.024796 233.0 248.0625 60.0 249.040207 114.0 257.009613 109.0 261.004089 138.0 266.406708 54.0 270.129303 57.0 273.004211 234.0 275.019989 541.0 276.023285 74.0 298.983093 157.0 299.991394 82.0 300.998901 999.0 302.002686 225.0 494.793793 58.0 601.756104 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335589 PEPMASS=897.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 718.2174 Da; putative annotation: N/A; putative formula: C51H31N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335589 SCANS=14050 57.2411 30.0 58.004501 22.0 59.012501 392.0 69.033203 60.0 69.576103 22.0 71.012497 999.0 72.991501 45.0 73.0243 32.0 73.028198 428.0 73.032204 26.0 76.5811 19.0 81.033096 46.0 83.012497 134.0 85.028198 153.0 87.007401 77.0 89.0177 23.0 89.023102 440.0 94.582298 18.0 94.587502 37.0 95.012604 50.0 97.028198 396.0 101.023201 764.0 101.0299 18.0 113.023201 370.0 115.038902 50.0 119.033798 163.0 120.402901 19.0 125.0233 100.0 127.038696 28.0 131.033997 27.0 143.033707 226.0 161.044601 500.0 179.055298 447.0 203.056 19.0 221.065002 29.0 293.087189 37.0 377.106689 33.0 395.119293 266.0 433.135315 18.0 437.128387 28.0 455.139191 32.0 515.161987 513.0 659.202881 65.0 689.104614 31.0 689.215271 451.0 731.220215 50.0 773.228882 30.0 791.248474 41.0 851.268127 667.0 897.266724 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335590 PEPMASS=275.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of d-Dethiobiotin CollisionEnergy:102040 (delta mass: 62.0046 Da; putative annotation: N/A; putative formula: H3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2C_neg:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335590 SCANS=14051 57.0336 37.0 59.012798 38.0 81.033302 76.0 83.049103 31.0 85.028503 41.0 94.935204 42.0 97.028297 52.0 107.048897 35.0 122.036102 45.0 123.044601 115.0 135.044098 37.0 135.080597 39.0 137.059799 36.0 142.991898 32.0 161.096695 60.0 163.075897 34.0 173.096298 34.0 187.0755 32.0 187.112305 51.0 189.0914 60.0 189.127808 327.0 190.130707 34.0 191.1073 43.0 192.9888 256.0 203.107193 56.0 203.143707 36.0 205.086899 33.0 205.123703 70.0 209.117996 161.0 213.128204 999.0 214.131699 157.0 215.107803 101.0 215.144104 68.0 216.990204 42.0 218.229401 57.0 231.1026 150.0 231.139008 970.0 232.142502 183.0 233.081802 50.0 233.118103 374.0 233.154205 285.0 234.122101 51.0 234.156006 56.0 247.133896 67.0 249.111099 94.0 259.097992 39.0 259.133698 40.0 275.093811 83.0 275.128906 878.0 275.164307 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335591 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301343_JF_TARA_TREC_SPE_DOM_010_Z00_PPL_1_Neg:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335591 SCANS=14052 54.802399 23.0 68.7882 26.0 70.7379 26.0 86.032303 32.0 91.018303 28.0 94.0289 46.0 96.0448 38.0 108.044502 138.0 110.024101 31.0 122.0242 32.0 122.060501 99.0 124.040199 31.0 138.054794 48.0 150.018906 94.0 150.031006 34.0 150.055099 265.0 150.091705 999.0 152.035294 34.0 157.3582 28.0 161.048706 32.0 176.034897 31.0 176.071594 114.0 194.044907 146.0 194.081207 400.0 194.116806 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335592 PEPMASS=340.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 161.0693 Da; putative annotation: N/A; putative formula: C7H15NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:13226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335592 SCANS=14053 59.014099 979.0 71.014297 448.0 73.0299 221.0 73.173401 172.0 76.343697 157.0 89.024498 999.0 101.024803 299.0 119.035698 345.0 123.111 162.0 176.947693 168.0 179.0569 376.0 266.756104 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335593 PEPMASS=497.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 226.0656 Da; putative annotation: N/A; putative formula: C13H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335593 SCANS=14054 85.768303 32.0 89.023499 40.0 111.615501 38.0 113.024002 36.0 120.089699 35.0 124.436501 35.0 136.039703 91.0 148.750397 169.0 148.7603 56.0 148.770096 39.0 152.070602 122.0 173.536102 145.0 179.034103 43.0 214.072998 45.0 238.073807 92.0 243.113007 216.0 253.097702 265.0 255.112305 103.0 267.112793 113.0 270.11261 46.0 271.107788 999.0 272.110291 108.0 285.123413 103.0 295.107391 118.0 313.118805 166.0 314.123688 34.0 343.127411 49.0 373.136902 55.0 417.077087 45.0 433.1604 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335594 PEPMASS=775.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 372.1492 Da; putative annotation: N/A; putative formula: C11H24N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_BG11_01_3289:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335594 SCANS=14055 139.040802 39.0 159.042892 132.0 161.021896 97.0 161.063004 62.0 165.052994 217.0 188.770004 94.0 189.084 88.0 307.091888 107.0 309.110687 90.0 309.502014 110.0 310.0112 25.0 310.497986 28.0 311.440308 52.0 328.122894 96.0 341.141388 721.0 342.141998 196.0 343.158813 237.0 373.166901 154.0 373.186615 150.0 402.161011 87.0 402.536987 53.0 403.179199 999.0 457.981506 47.0 533.035278 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335595 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_067:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335595 SCANS=14056 57.034401 458.0 59.013401 999.0 71.013496 484.0 71.050301 309.0 72.992599 879.0 73.029404 441.0 83.050003 315.0 85.029404 343.0 87.008598 762.0 87.045197 298.0 97.028801 304.0 99.045097 289.0 101.023804 253.0 109.064697 269.0 111.044701 446.0 111.080803 222.0 115.038498 288.0 121.066597 472.0 123.045303 271.0 123.082603 399.0 125.060303 414.0 132.391602 236.0 135.082596 592.0 137.060104 452.0 151.077805 244.0 153.052505 279.0 153.092606 255.0 161.098099 659.0 179.071304 250.0 179.106903 351.0 223.096497 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335596 PEPMASS=511.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 318.2193 Da; putative annotation: N/A; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335596 SCANS=14057 50.2845 27.0 56.268799 29.0 56.8083 82.0 56.812401 79.0 59.0135 125.0 59.0457 27.0 59.827099 30.0 60.504799 33.0 62.411999 25.0 67.513298 31.0 71.013603 169.0 72.992996 123.0 74.205002 28.0 75.008698 303.0 79.957199 77.0 82.895599 28.0 85.029503 243.0 85.975601 30.0 87.008698 80.0 89.0243 135.0 99.008698 72.0 101.024399 52.0 103.003502 121.0 113.024498 634.0 116.010902 45.0 116.615402 31.0 123.489502 36.0 128.946701 32.0 129.019104 55.0 131.035004 57.0 157.013504 43.0 164.574493 33.0 175.024094 165.0 177.0923 34.0 186.432495 37.0 187.133499 78.0 193.035294 568.0 335.223297 103.0 350.831909 32.0 393.229095 61.0 401.764099 39.0 443.043488 135.0 511.258698 904.0 511.287292 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335597 PEPMASS=639.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 442.1129 Da; putative annotation: N/A; putative formula: C20H18N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Nov_m1:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335597 SCANS=14058 55.014 46.0 57.029499 153.0 59.008701 126.0 71.008499 38.0 78.954697 56.0 79.953003 53.0 80.961403 42.0 81.0308 138.0 83.010002 211.0 85.0261 880.0 86.029503 49.0 96.007599 48.0 99.044197 173.0 106.005203 38.0 111.007797 447.0 113.034599 31.0 121.028503 345.0 123.007896 80.0 123.044296 34.0 127.0392 373.0 128.034393 54.0 129.018402 330.0 130.086395 85.0 137.023499 31.0 138.031494 71.0 139.002899 63.0 149.023499 74.0 151.039307 139.0 153.054993 249.0 154.058502 33.0 164.047394 37.0 165.054703 44.0 166.062897 39.0 166.997696 43.0 171.0289 111.0 182.021393 184.0 197.044998 999.0 198.048599 114.0 215.019501 55.0 223.061005 101.0 224.064499 33.0 225.076401 365.0 226.0793 42.0 237.076202 52.0 265.071686 196.0 266.075195 36.0 293.10321 164.0 294.106598 32.0 309.062012 31.0 353.050812 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335598 PEPMASS=1397.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 1234.524 Da; putative annotation: N/A; putative formula: C67H70N12O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335598 SCANS=14059 51.900799 40.0 52.2649 42.0 59.012199 999.0 67.4207 45.0 70.749603 57.0 71.012199 489.0 72.991501 59.0 73.028 178.0 73.162498 46.0 73.809998 50.0 75.366096 47.0 85.027901 449.0 87.007202 579.0 89.022797 372.0 91.863899 180.0 91.869202 70.0 97.027901 108.0 99.007202 171.0 101.022797 463.0 103.038597 234.0 103.357498 50.0 106.641403 45.0 109.028297 76.0 112.984299 88.0 113.022797 561.0 115.038803 73.0 119.033798 196.0 124.015099 98.0 125.022903 224.0 127.038597 507.0 131.033707 113.0 137.023605 94.0 143.034302 279.0 145.049194 175.0 161.044601 79.0 163.060104 330.0 170.741898 51.0 205.071106 127.0 219.949402 48.0 231.086899 61.0 288.895599 56.0 398.231506 60.0 494.76889 64.0 562.71228 65.0 563.362915 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335599 PEPMASS=1221.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1072.5453 Da; putative annotation: N/A; putative formula: C51H72N14O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335599 SCANS=14060 56.025002 170.0 59.012299 252.0 68.258301 198.0 71.012398 480.0 72.5299 203.0 73.028099 471.0 83.018204 220.0 85.028198 617.0 89.023102 634.0 96.678101 184.0 101.023003 999.0 112.984398 250.0 113.023003 611.0 131.0336 558.0 143.033493 334.0 145.0495 517.0 163.729294 224.0 180.424606 236.0 287.100891 218.0 295.198608 219.0 335.141205 216.0 337.11441 820.0 345.257904 234.0 469.343994 254.0 498.307404 267.0 886.066711 265.0 1079.473022 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335600 PEPMASS=399.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isosulochrin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335600 SCANS=14061 53.6698 26.0 55.804199 30.0 57.336399 33.0 59.700901 29.0 63.424599 30.0 66.518303 33.0 69.7864 34.0 69.925102 33.0 105.033203 83.0 123.0439 547.0 149.011398 70.0 149.023193 947.0 156.625793 40.0 167.034698 52.0 181.0495 377.0 220.549103 45.0 253.578995 36.0 255.066498 101.0 271.963989 38.0 284.031891 173.0 299.055695 999.0 313.070496 66.0 331.082489 634.0 339.037415 143.0 367.02951 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335601 PEPMASS=649.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 440.3299 Da; putative annotation: N/A; putative formula: C30H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335601 SCANS=14062 52.319599 15.0 54.287899 17.0 59.012402 999.0 59.726299 16.0 60.905998 18.0 62.141998 18.0 69.033302 28.0 71.012398 315.0 73.028 180.0 81.474602 19.0 83.012398 220.0 85.028099 52.0 89.022903 126.0 101.023102 261.0 111.054604 18.0 112.984497 37.0 113.023201 140.0 118.494301 19.0 131.0336 52.0 145.028503 131.0 163.038895 58.0 193.951797 20.0 296.821808 19.0 372.041199 19.0 405.707397 21.0 457.332092 248.0 475.342194 205.0 559.358826 22.0 649.395874 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335602 PEPMASS=233.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-Hydroxyphenyl)propionic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335602 SCANS=14063 59.012402 48.0 61.351398 13.0 82.154602 12.0 83.023903 16.0 93.033501 30.0 121.028198 21.0 121.064697 65.0 128.430405 17.0 130.089798 17.0 160.917801 28.0 165.054901 999.0 166.059204 27.0 187.036804 236.0 189.054794 28.0 233.044907 56.0 233.083206 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335603 PEPMASS=291.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,5-trimethoxybenzoic acid (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335603 SCANS=14064 59.012402 77.0 60.7631 21.0 61.987099 21.0 66.227303 20.0 67.329399 23.0 72.767899 28.0 79.955902 416.0 80.963799 79.0 83.015602 21.0 85.028099 57.0 96.958504 31.0 103.186401 24.0 117.033401 47.0 119.048798 172.0 126.4813 23.0 135.044403 47.0 137.022598 30.0 137.059204 30.0 139.039001 125.0 145.028397 409.0 149.059006 25.0 151.038803 197.0 152.046707 91.0 156.051697 28.0 163.0392 95.0 165.041 27.0 165.054901 60.0 167.034897 26.0 167.070496 754.0 167.081299 19.0 173.535904 23.0 193.049805 147.0 210.968903 130.0 211.040497 42.0 211.060501 999.0 240.122498 27.0 290.924988 52.0 291.019012 190.0 291.045288 33.0 291.085693 39.0 291.11499 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335604 PEPMASS=637.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 176.0478 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:10481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335604 SCANS=14065 59.013199 76.0 66.325996 66.0 71.013397 77.0 72.314499 65.0 80.611504 69.0 83.050003 778.0 85.029297 69.0 90.226402 61.0 91.914597 77.0 105.155197 59.0 105.626999 69.0 114.137802 62.0 116.4981 63.0 119.050201 128.0 121.029602 378.0 125.024597 75.0 134.037292 101.0 136.120407 66.0 140.101196 73.0 141.832001 64.0 145.029404 216.0 159.554993 70.0 160.016403 126.0 161.024796 119.0 163.0401 196.0 163.770096 66.0 169.014099 153.0 175.039902 714.0 177.056198 107.0 177.235199 77.0 179.034897 177.0 189.091995 999.0 190.095306 119.0 193.050293 359.0 203.034897 154.0 205.0504 132.0 205.086899 257.0 217.050903 227.0 227.386902 65.0 235.061005 154.0 241.044296 82.0 265.071198 216.0 267.751709 70.0 300.995087 70.0 311.128815 419.0 312.133209 91.0 325.092499 118.0 410.283508 77.0 455.552399 82.0 628.872925 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335605 PEPMASS=875.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 210.1126 Da; putative annotation: N/A; putative formula: C2H14N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335605 SCANS=14066 71.0168 111.0 85.0326 71.0 89.026199 128.0 91.512199 67.0 99.045403 589.0 101.0242 156.0 113.025002 999.0 113.061302 126.0 114.028297 94.0 119.038101 82.0 129.019196 104.0 141.057999 97.0 143.035599 229.0 159.031799 66.0 161.044098 565.0 162.052094 109.0 179.057007 482.0 189.078506 107.0 201.069305 83.0 203.055298 208.0 221.066696 272.0 231.054703 84.0 263.076599 229.0 287.067902 71.0 303.104889 86.0 303.139709 97.0 305.089905 218.0 311.093201 71.0 323.103394 511.0 341.111115 265.0 368.151611 80.0 383.120605 154.0 397.974792 77.0 429.060486 106.0 467.139587 261.0 468.154785 125.0 469.155212 68.0 485.151886 476.0 503.155701 67.0 567.207581 67.0 585.18512 135.0 629.194275 488.0 629.856384 83.0 647.202209 460.0 648.216187 128.0 729.243713 826.0 730.244507 261.0 747.263672 322.0 829.315979 446.0 831.356628 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335606 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 326.1153 Da; putative annotation: N/A; putative formula: C19H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H5:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335606 SCANS=14067 53.757999 53.0 59.013199 456.0 59.862801 52.0 66.274902 59.0 71.013199 306.0 71.763802 73.0 73.028801 256.0 79.0093 72.0 85.029198 99.0 87.008598 148.0 89.0242 300.0 92.020302 57.0 99.008003 63.0 101.024101 268.0 113.0242 152.0 118.924004 88.0 119.0354 88.0 131.035004 155.0 136.539795 64.0 161.046097 179.0 180.059998 61.0 197.061203 90.0 203.095093 60.0 211.076599 76.0 221.067398 71.0 239.071899 92.0 251.071304 366.0 252.079193 150.0 253.088303 191.0 271.098785 180.0 283.0979 365.0 307.097595 206.0 321.050995 72.0 325.108185 999.0 343.117798 79.0 394.707092 75.0 505.17099 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335607 PEPMASS=371.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 112.0393 Da; putative annotation: N/A; putative formula: C3H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-ACR12b:scan:7006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335607 SCANS=14068 57.032902 32.0 59.0121 67.0 71.012199 65.0 73.027901 14.0 84.020103 11.0 85.023499 11.0 85.027802 342.0 86.031197 74.0 87.007202 30.0 87.032204 40.0 89.022797 58.0 92.1875 13.0 92.192596 21.0 96.953598 13.0 96.958504 836.0 98.954201 39.0 98.962196 12.0 101.022903 49.0 111.007202 12.0 113.022903 19.0 113.059502 24.0 119.0336 29.0 129.018005 36.0 131.069901 241.0 133.012802 16.0 147.028793 24.0 152.070099 19.0 156.9207 12.0 168.979507 19.0 173.080994 14.0 191.018494 94.0 192.021606 66.0 193.0233 119.0 209.029495 213.0 210.0327 148.0 211.033997 327.0 241.001801 218.0 245.175507 13.0 259.012695 999.0 291.126312 87.0 293.123993 467.0 345.603912 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335608 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 326.1727 Da; putative annotation: N/A; putative formula: C17H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:6392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335608 SCANS=14069 58.004398 85.0 59.012199 631.0 62.950699 57.0 65.414703 74.0 71.012199 999.0 72.9916 103.0 73.027802 71.0 77.688904 65.0 80.086601 106.0 83.711098 82.0 85.027802 296.0 87.007202 235.0 87.092697 70.0 87.234596 71.0 89.022797 626.0 92.188698 104.0 92.193398 83.0 96.958504 280.0 99.043602 90.0 101.022797 621.0 103.474098 84.0 113.022697 457.0 119.033302 250.0 143.069595 112.0 154.4216 80.0 156.968201 143.0 161.043701 125.0 162.957397 70.0 179.033798 71.0 253.849701 73.0 287.697815 79.0 324.655396 94.0 415.161896 326.0 415.206512 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335609 PEPMASS=605.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 130.0264 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B2:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335609 SCANS=14070 51.1143 188.0 54.937302 210.0 59.013302 966.0 63.188499 206.0 71.013496 634.0 73.029099 295.0 89.024399 999.0 99.009003 750.0 101.024597 711.0 113.024597 312.0 119.035896 262.0 134.446594 248.0 236.088303 297.0 295.135803 408.0 308.494202 261.0 312.779114 330.0 371.227112 292.0 451.781311 268.0 475.19809 366.0 530.647522 293.0 545.769226 254.0 605.224182 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335610 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 208.0598 Da; putative annotation: N/A; putative formula: C8H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335610 SCANS=14071 59.012402 164.0 61.9869 125.0 62.0354 17.0 71.012398 211.0 73.028297 18.0 79.570503 17.0 82.004204 19.0 89.023102 999.0 92.659599 35.0 101.023201 366.0 113.023201 119.0 113.093803 20.0 119.033997 43.0 131.033997 231.0 149.044693 634.0 191.055695 293.0 215.955597 17.0 225.1539 21.0 225.212204 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335611 PEPMASS=317.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 58.0101 Da; putative annotation: N/A; putative formula: CH3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1698_Ld1s_spleen_P79_2_20200815065637:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335611 SCANS=14072 51.059101 31.0 52.948601 28.0 53.508999 32.0 56.382702 34.0 66.717003 31.0 69.909103 98.0 69.912903 60.0 71.0084 100.0 74.5271 29.0 78.954803 706.0 83.009903 79.0 87.005798 39.0 90.615097 32.0 95.0121 74.0 96.535698 44.0 96.541199 51.0 96.962402 40.0 96.968697 999.0 108.466797 30.0 115.0028 418.0 124.005898 95.0 138.979095 65.0 139.002304 32.0 147.0289 83.0 159.009705 328.0 160.961304 65.0 168.990295 50.0 201.020706 407.0 219.030197 42.0 242.070404 32.0 242.406906 31.0 259.022003 337.0 316.980194 55.0 316.991913 53.0 317.032104 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335612 PEPMASS=917.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 756.4307 Da; putative annotation: N/A; putative formula: C50H61O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335612 SCANS=14073 64.009697 14.0 69.0336 25.0 71.012901 727.0 72.991898 33.0 73.028397 42.0 83.012901 62.0 85.028603 139.0 87.007698 34.0 88.960297 16.0 89.023399 999.0 89.0289 23.0 95.012703 62.0 97.028099 48.0 101.023399 517.0 113.023499 429.0 119.034203 156.0 122.695801 17.0 125.023201 67.0 131.034302 107.0 137.023407 27.0 142.026001 78.0 143.034302 185.0 149.044601 76.0 150.757095 16.0 161.044693 217.0 179.055801 82.0 179.445602 16.0 303.139313 47.0 303.176605 28.0 385.309601 28.0 511.344696 76.0 709.42218 131.0 721.412476 24.0 723.343201 20.0 739.429382 37.0 792.480103 19.0 871.471802 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335613 PEPMASS=967.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 788.3672 Da; putative annotation: N/A; putative formula: C47H52N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335613 SCANS=14074 50.397999 170.0 59.012901 970.0 63.578602 239.0 71.013199 999.0 74.737099 206.0 85.0289 458.0 89.023903 660.0 101.0242 683.0 113.024399 644.0 119.0354 326.0 125.0243 331.0 134.148102 237.0 167.342896 229.0 179.056305 248.0 193.959106 233.0 221.066605 511.0 314.9823 220.0 323.681091 249.0 360.334595 258.0 372.74469 255.0 662.364929 329.0 865.014893 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335614 PEPMASS=585.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 406.2388 Da; putative annotation: N/A; putative formula: C23H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335614 SCANS=14075 55.325401 33.0 59.014198 999.0 71.014099 765.0 73.029701 284.0 83.014603 150.0 85.0299 290.0 89.025002 215.0 95.014503 52.0 99.009804 61.0 101.024803 788.0 112.758698 38.0 113.025002 491.0 119.036003 92.0 125.025803 88.0 143.036606 79.0 159.030502 55.0 161.046997 337.0 221.067795 37.0 286.964508 39.0 381.228485 239.0 543.282593 550.0 585.297913 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335615 PEPMASS=150.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 25.0304 Da; putative annotation: N/A; putative formula: C2H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_1:scan:9435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335615 SCANS=14076 57.335098 175.0 67.028801 354.0 70.445297 194.0 72.868301 453.0 80.7612 189.0 81.044197 409.0 83.0243 252.0 88.719803 215.0 106.039803 260.0 109.039101 393.0 111.018799 299.0 122.035797 369.0 125.034401 830.0 134.034302 999.0 137.018997 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335616 PEPMASS=171.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 27.0104 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1699_Ld1s_spleen_P79_2_20200814200514:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335616 SCANS=14077 59.008499 12.0 67.024498 77.0 69.716003 36.0 69.929298 11.0 73.6381 12.0 78.954803 103.0 79.440399 12.0 79.952904 36.0 85.900497 10.0 96.537697 24.0 96.9683 13.0 98.955704 18.0 102.955803 11.0 104.994904 15.0 107.0494 31.0 114.951202 18.0 116.0495 47.0 116.350601 12.0 127.075699 40.0 127.086304 11.0 134.266907 11.0 144.044601 999.0 171.010605 146.0 171.055496 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335617 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_aH2O_NEG_2:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335617 SCANS=14078 59.012901 305.0 80.0494 192.0 81.033401 143.0 109.028297 142.0 123.044098 259.0 123.054802 224.0 123.080399 507.0 125.059601 161.0 136.015701 338.0 138.963593 192.0 141.700806 143.0 148.015305 395.0 151.0392 544.0 153.054596 527.0 163.039093 859.0 166.958099 155.0 167.070404 999.0 174.509598 131.0 181.050797 818.0 182.954193 184.0 186.376694 157.0 189.190598 129.0 211.060806 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335618 PEPMASS=692.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:1) - N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.3604 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:8318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335618 SCANS=14079 237.222198 355.0 238.226303 17.0 239.238403 11.0 250.254303 15.0 263.23819 327.0 264.241608 13.0 266.248413 37.0 268.263885 36.0 298.274994 27.0 347.332092 240.0 348.336304 19.0 364.358704 244.0 365.342285 164.0 366.344788 11.0 390.374207 999.0 391.377899 62.0 406.368988 163.0 407.374298 11.0 598.593628 66.0 614.588318 106.0 616.603271 170.0 617.608582 20.0 646.61438 471.0 647.617493 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335619 PEPMASS=1672.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 836.5253 Da; putative annotation: N/A; putative formula: C55H64N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:10899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335619 SCANS=14080 152.994293 108.0 222.999207 96.0 241.009705 376.0 255.230606 379.0 259.019714 32.0 281.245789 551.0 297.035187 72.0 315.046112 22.0 391.222198 30.0 417.237488 228.0 435.247101 18.0 553.274292 45.0 579.288696 226.0 597.298584 50.0 835.5271 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335620 PEPMASS=347.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 168.0184 Da; putative annotation: N/A; putative formula: C7N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335620 SCANS=14081 52.3386 128.0 59.012501 639.0 65.363998 140.0 69.5718 620.0 71.012497 599.0 75.007797 137.0 78.957603 452.0 87.007599 130.0 89.023201 411.0 90.482002 124.0 96.777802 290.0 101.023003 503.0 113.022797 249.0 125.023804 194.0 136.455902 161.0 149.044098 470.0 173.735199 128.0 179.055206 255.0 195.049698 199.0 274.881012 428.0 284.842804 145.0 292.891113 241.0 309.082886 172.0 311.104492 145.0 347.010986 134.0 347.07019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335621 PEPMASS=623.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 430.1633 Da; putative annotation: N/A; putative formula: C26H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335621 SCANS=14082 59.012501 38.0 71.012604 90.0 72.991798 178.0 73.028297 197.0 83.012604 46.0 85.028297 153.0 95.012497 27.0 99.007698 35.0 100.015503 34.0 101.023499 71.0 113.0233 392.0 129.017899 125.0 131.033798 236.0 157.012405 60.0 175.022903 227.0 189.039001 12.0 207.048996 999.0 281.0849 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335622 PEPMASS=645.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 304.7811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:3204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335622 SCANS=14083 59.012402 91.0 66.183502 119.0 66.185303 12.0 71.012398 25.0 73.847801 12.0 78.076698 12.0 78.917397 41.0 78.957703 123.0 89.023003 112.0 95.748299 11.0 96.968002 15.0 97.630302 12.0 101.023003 25.0 113.022797 16.0 119.033501 55.0 143.034103 18.0 152.9944 133.0 161.0439 51.0 164.997101 12.0 179.055695 138.0 181.086395 21.0 182.089096 15.0 227.201004 16.0 253.2173 44.0 255.2323 82.0 279.232208 46.0 280.237396 11.0 281.247711 127.0 282.252808 24.0 283.263 45.0 303.232208 60.0 307.263702 14.0 311.17041 12.0 324.157501 12.0 325.203491 14.0 326.019989 12.0 327.218109 42.0 341.10849 481.0 342.111389 22.0 360.318115 11.0 389.210388 12.0 391.224701 23.0 417.240509 13.0 418.85791 13.0 503.0495 12.0 537.988586 13.0 568.395203 14.0 626.483887 12.0 645.388916 999.0 645.504822 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335623 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 296.1622 Da; putative annotation: N/A; putative formula: C16H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335623 SCANS=14084 52.415699 20.0 55.0182 38.0 57.033798 38.0 59.0131 999.0 61.987598 187.0 65.280701 20.0 65.427803 21.0 67.222504 20.0 68.834702 20.0 71.013298 593.0 72.992401 27.0 73.028999 145.0 75.008301 23.0 78.544403 21.0 83.013397 94.0 85.029198 307.0 85.182503 20.0 87.0084 32.0 89.024002 67.0 95.013702 42.0 99.0084 107.0 101.024399 372.0 113.0243 226.0 123.045502 25.0 125.023903 29.0 129.055298 34.0 131.034897 394.0 161.045502 245.0 214.266205 22.0 313.16571 740.0 330.16449 23.0 367.747406 24.0 445.207611 512.0 505.351288 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335624 PEPMASS=508.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 85.0161 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_97RM_GW-9591-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run844:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335624 SCANS=14085 71.013397 17.0 82.954002 21.0 83.049896 36.0 84.008904 999.0 109.029404 22.0 111.045197 30.0 121.0299 10.0 123.045197 94.0 137.024506 33.0 155.035004 77.0 161.0457 63.0 285.098999 11.0 317.088715 19.0 423.130005 147.0 508.146393 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335625 PEPMASS=615.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 309.1587 Da; putative annotation: N/A; putative formula: C17H27NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335625 SCANS=14086 127.049896 227.0 127.051201 294.0 127.052597 227.0 128.032104 334.0 128.033493 627.0 128.034897 909.0 128.036301 819.0 128.037598 502.0 128.039001 207.0 143.042999 309.0 143.044601 520.0 143.046204 641.0 143.047897 476.0 143.0495 268.0 160.003693 449.0 160.0056 748.0 160.007599 910.0 160.009506 669.0 160.011398 374.0 179.044495 235.0 179.046707 264.0 179.048996 183.0 210.081802 195.0 210.084702 364.0 210.087601 520.0 210.090393 456.0 210.093307 277.0 254.069397 330.0 254.073196 634.0 254.077103 934.0 254.080902 858.0 254.084793 532.0 254.088593 231.0 272.080597 276.0 272.084808 473.0 272.089111 610.0 272.093414 469.0 272.097595 272.0 286.100891 184.0 286.105499 210.0 288.061615 248.0 288.066315 312.0 288.070892 235.0 306.066589 457.0 306.071686 779.0 306.076813 999.0 306.081787 766.0 306.086914 444.0 320.089813 193.0 320.095215 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335626 PEPMASS=231.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gly (delta mass: 43.9122 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335626 SCANS=14087 58.029499 212.0 63.456902 49.0 72.355797 46.0 74.024498 617.0 82.065903 63.0 82.985901 57.0 100.9338 55.0 101.9338 74.0 115.439003 51.0 139.087402 95.0 141.959305 45.0 143.118805 766.0 156.894897 79.0 158.892899 57.0 169.098206 257.0 178.282196 142.0 185.014801 130.0 187.108704 999.0 203.024796 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335627 PEPMASS=805.533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 656.4873 Da; putative annotation: N/A; putative formula: C38H72O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335627 SCANS=14088 59.012901 612.0 59.817299 146.0 71.013 623.0 87.007797 190.0 89.023499 637.0 101.023697 378.0 112.984802 222.0 113.023804 303.0 114.522697 153.0 115.7117 147.0 115.919998 193.0 119.034103 369.0 131.034103 298.0 137.706299 154.0 161.045197 525.0 179.055206 486.0 217.457001 851.0 221.067093 944.0 225.184998 999.0 270.243591 157.0 303.304413 183.0 437.438507 505.0 438.444 161.0 448.985901 145.0 673.031677 141.0 674.004395 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335628 PEPMASS=401.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.9292 Da; putative annotation: N/A; putative formula: C6HN3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC164:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335628 SCANS=14089 59.012402 333.0 71.012299 269.0 75.007202 67.0 83.048798 135.0 83.305099 59.0 85.027901 443.0 87.007301 97.0 91.9039 119.0 91.908897 73.0 92.926697 98.0 95.012398 107.0 95.349602 70.0 99.007401 233.0 113.023003 999.0 115.002502 68.0 131.036896 104.0 146.060394 246.0 153.844101 73.0 153.875107 74.0 161.567596 68.0 162.839005 75.0 169.872406 64.0 175.023193 475.0 221.499207 61.0 227.084793 528.0 259.072815 148.0 291.098511 74.0 300.005188 295.0 317.12439 117.0 343.995789 816.0 356.635986 61.0 401.14621 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335629 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 312.1215 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335629 SCANS=14090 59.013401 498.0 71.013298 475.0 73.0289 82.0 74.024399 63.0 85.029099 73.0 85.0401 30.0 87.056297 347.0 89.024399 867.0 93.034302 74.0 99.008698 89.0 101.024597 408.0 112.986 31.0 113.024902 155.0 115.088203 340.0 119.0354 111.0 119.049797 177.0 125.024399 42.0 125.072098 28.0 126.055901 40.0 129.103607 64.0 131.035294 282.0 134.061905 196.0 136.076294 136.0 141.066803 679.0 141.103195 33.0 143.0354 40.0 149.045105 570.0 153.102798 188.0 155.082199 99.0 155.118698 99.0 163.040298 133.0 165.091293 31.0 167.082794 54.0 173.093094 93.0 175.097595 30.0 179.055405 65.0 180.066605 702.0 181.098495 46.0 191.056107 123.0 198.124405 78.0 209.1306 27.0 235.146103 257.0 236.179001 51.0 261.124207 61.0 279.136108 274.0 280.1651 131.0 330.148987 56.0 374.245514 78.0 415.161804 158.0 461.239685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335630 PEPMASS=693.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 514.2429 Da; putative annotation: N/A; putative formula: C26H34N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335630 SCANS=14091 54.116001 55.0 55.017502 87.0 57.033199 716.0 59.010101 66.0 59.012402 708.0 71.012398 528.0 73.027901 183.0 78.957497 81.0 81.033096 72.0 83.012199 80.0 85.028099 209.0 85.557701 78.0 87.007202 73.0 89.023003 444.0 90.638901 72.0 96.958504 487.0 96.968102 130.0 99.007401 75.0 99.043701 442.0 101.022903 890.0 113.023201 399.0 119.033501 245.0 125.0233 133.0 127.842697 70.0 143.033905 73.0 161.0448 259.0 175.096802 289.0 190.713104 72.0 214.8293 84.0 269.140594 166.0 271.769196 73.0 305.626801 85.0 315.511688 74.0 369.194489 125.0 387.203613 135.0 531.245117 365.0 549.255493 999.0 595.265625 99.0 693.296021 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335631 PEPMASS=442.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 251.965 Da; putative annotation: N/A; putative formula: C10H5O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335631 SCANS=14092 57.0331 38.0 71.955704 21.0 85.028 199.0 87.007202 364.0 90.228798 21.0 111.007202 999.0 129.0177 87.0 130.997192 34.0 140.690094 19.0 167.019501 113.0 173.007797 55.0 191.018707 531.0 192.835007 20.0 207.766098 22.0 234.9534 73.0 338.9646 25.0 376.47699 26.0 439.615601 25.0 442.984314 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335632 PEPMASS=366.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 173.0705 Da; putative annotation: N/A; putative formula: C8H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335632 SCANS=14093 117.037003 20.0 134.037796 316.0 149.059494 65.0 155.038895 36.0 173.046707 41.0 191.0616 58.0 192.446106 31.0 193.051193 999.0 322.217987 14.0 366.114594 17.0 366.202515 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335633 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 90.0325 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335633 SCANS=14094 51.026402 17.0 51.035702 20.0 55.022099 36.0 56.999901 14.0 57.008202 25.0 57.0373 224.0 57.0462 15.0 59.0163 813.0 59.029999 32.0 59.041698 19.0 60.022301 29.0 70.798798 18.0 71.015602 483.0 72.995003 60.0 73.031799 81.0 74.778198 13.0 74.781898 13.0 75.010399 999.0 75.037399 76.0 83.015701 94.0 85.030998 361.0 86.002602 19.0 86.033501 35.0 87.009697 132.0 88.750504 44.0 89.024597 285.0 89.035896 14.0 97.030998 18.0 99.009499 241.0 101.024399 120.0 111.008499 268.0 113.021896 35.0 114.927299 20.0 115.924599 20.0 129.019302 472.0 130.020706 16.0 131.033096 132.0 132.0336 16.0 140.5802 22.0 141.018799 214.0 142.017899 22.0 148.0616 23.0 149.044296 17.0 152.953903 23.0 159.026901 117.0 159.043304 18.0 165.993301 18.0 177.0401 25.0 252.842499 66.0 327.098694 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335634 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 17.0152 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:13_ALA_ester_V70_F2_phosphite:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335634 SCANS=14095 43.1423 52.0 43.143501 50.0 44.3372 54.0 45.8479 63.0 59.1376 53.0 77.820702 57.0 86.025497 58.0 86.120598 52.0 86.564697 56.0 99.008598 316.0 100.011902 183.0 108.6334 62.0 112.084602 79.0 140.115799 61.0 142.131699 59.0 150.100693 127.0 168.110992 504.0 184.105698 59.0 185.118393 92.0 186.121597 946.0 194.090393 259.0 212.100906 999.0 219.252808 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335635 PEPMASS=793.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 631.9735 Da; putative annotation: N/A; putative formula: C32H16N4O-1S6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2026_neg:scan:4167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335635 SCANS=14096 57.225601 20.0 59.013302 232.0 60.587502 20.0 70.945602 23.0 71.013496 134.0 73.029198 48.0 81.0345 20.0 83.013702 30.0 85.029297 61.0 87.008598 643.0 89.024101 34.0 94.7388 21.0 95.239998 23.0 97.029297 66.0 99.045097 33.0 101.0243 780.0 104.5662 20.0 109.2771 20.0 113.0243 233.0 115.040001 43.0 125.024399 107.0 131.035202 23.0 131.953705 21.0 143.034897 999.0 143.065094 22.0 161.045303 115.0 178.040894 21.0 179.034607 42.0 197.022202 102.0 197.0457 25.0 199.018707 29.0 210.681503 24.0 243.048203 20.0 301.539886 132.0 349.12851 22.0 351.144897 42.0 359.030487 436.0 361.027496 197.0 388.610107 25.0 393.118713 24.0 393.152588 30.0 395.007202 328.0 395.135498 111.0 395.169403 105.0 397.004211 296.0 397.150909 79.0 397.186096 23.0 432.980408 48.0 546.499878 21.0 770.147827 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335636 PEPMASS=329.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0681 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335636 SCANS=14097 57.032799 50.0 59.012402 47.0 73.027702 32.0 83.011703 26.0 83.048401 100.0 85.027702 67.0 87.043297 63.0 93.032898 55.0 96.958801 127.0 97.064102 33.0 101.059303 27.0 108.020203 112.0 109.027702 28.0 111.079597 39.0 121.027802 71.0 123.043503 35.0 125.096001 173.0 135.0439 146.0 141.0896 28.0 143.709396 24.0 150.030899 139.0 155.106903 47.0 157.086395 38.0 163.074097 35.0 165.054199 160.0 171.102295 34.0 173.080704 32.0 179.070908 53.0 185.020996 24.0 187.096497 304.0 193.086807 28.0 207.065002 35.0 211.133408 49.0 241.142105 32.0 243.159195 34.0 267.158813 31.0 269.076385 24.0 285.114014 108.0 299.055206 46.0 299.088898 26.0 311.128601 999.0 311.183807 45.0 314.045197 25.0 314.079498 67.0 314.112793 27.0 329.066589 49.0 329.101715 225.0 329.137512 308.0 329.196289 828.0 329.230713 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335637 PEPMASS=225.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 23.0623 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335637 SCANS=14098 68.548401 12.0 69.034698 36.0 84.085503 11.0 92.396896 11.0 97.065804 41.0 97.623199 13.0 98.001198 36.0 111.081497 64.0 122.916801 12.0 125.097397 15.0 127.647499 12.0 137.097305 17.0 151.925903 14.0 152.612701 16.0 152.687393 15.0 153.128906 15.0 158.759201 11.0 165.129105 13.0 179.144302 22.0 181.159897 341.0 199.170898 22.0 202.068497 12.0 202.078705 999.0 203.082397 153.0 224.802505 62.0 225.112701 27.0 225.149002 258.0 225.185699 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335638 PEPMASS=668.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 327.0936 Da; putative annotation: N/A; putative formula: C11H17N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335638 SCANS=14099 71.012398 310.0 81.920197 75.0 82.789497 102.0 85.027901 227.0 87.007202 291.0 89.022903 573.0 95.012299 260.0 97.028 167.0 99.043503 125.0 101.022903 400.0 112.0392 88.0 113.023201 461.0 114.976501 108.0 119.0336 290.0 125.023399 229.0 127.040001 123.0 127.0495 106.0 128.034393 87.0 137.0233 570.0 141.018295 999.0 141.981598 92.0 145.802902 90.0 152.034103 121.0 155.033493 105.0 159.028793 176.0 161.043106 134.0 164.033997 716.0 177.893097 90.0 179.055206 250.0 182.044601 117.0 197.826797 113.0 229.667099 112.0 289.399689 94.0 317.087891 460.0 341.1073 599.0 344.098511 487.0 362.108887 299.0 407.950897 110.0 485.151398 138.0 490.406097 118.0 561.196472 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335639 PEPMASS=270.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 77.027 Da; putative annotation: N/A; putative formula: C5H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_2:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335639 SCANS=14100 58.147301 11.0 60.1087 10.0 79.9561 29.0 80.964104 25.0 106.355499 13.0 117.0448 15.0 120.044296 52.0 146.196304 13.0 148.009293 434.0 149.017105 999.0 149.027695 20.0 152.016602 83.0 159.120102 13.0 161.584702 13.0 175.026901 206.0 190.050293 154.0 190.086304 13.0 208.095398 58.0 210.9767 32.0 213.160095 17.0 219.216797 57.0 219.238907 21.0 236.082703 150.0 257.774109 14.0 266.847595 14.0 270.007904 37.0 270.072296 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335640 PEPMASS=577.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl 6-O-pentopyranosylhexopyranoside (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335640 SCANS=14101 59.013199 68.0 71.013397 131.0 72.9925 11.0 73.0289 18.0 85.029198 16.0 89.0242 167.0 94.980598 24.0 97.029198 11.0 101.024399 80.0 111.045097 14.0 113.024498 43.0 119.035004 18.0 124.990898 15.0 125.024696 33.0 131.035095 98.0 143.035202 13.0 149.045395 74.0 151.076797 19.0 152.084396 63.0 153.092102 95.0 161.045502 27.0 191.056 78.0 205.123199 127.0 223.133804 23.0 293.087311 27.0 385.186798 93.0 467.134491 13.0 517.229187 999.0 577.10553 25.0 577.25531 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335641 PEPMASS=396.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 203.0798 Da; putative annotation: N-acetyl-beta-D-galactosamine - 40.0 eV; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_29:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335641 SCANS=14102 57.447399 241.0 59.0144 879.0 71.011497 260.0 71.015404 259.0 72.994598 487.0 85.028702 452.0 89.023003 318.0 101.026199 419.0 113.024696 999.0 131.030304 221.0 146.400406 271.0 146.410904 407.0 146.432495 320.0 146.442596 252.0 193.0289 882.0 222.194901 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335642 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 208.0582 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335642 SCANS=14103 53.9879 11.0 59.013199 242.0 71.013199 195.0 72.992599 12.0 73.028801 32.0 74.426399 11.0 75.008202 118.0 78.958504 43.0 83.217499 12.0 85.029099 35.0 87.008301 35.0 89.024002 585.0 89.026802 29.0 90.027397 20.0 99.0084 21.0 101.0242 297.0 102.027702 12.0 105.019203 270.0 110.985199 292.0 113.0243 159.0 113.708397 12.0 116.341202 13.0 119.034897 120.0 125.956299 13.0 126.878899 11.0 129.019302 27.0 131.034805 165.0 138.7659 14.0 143.034897 42.0 149.045395 221.0 150.048798 33.0 151.061203 65.0 152.995697 40.0 161.045303 51.0 165.033005 25.0 165.040207 603.0 165.047501 14.0 166.043701 29.0 179.055893 199.0 185.013199 31.0 185.014999 17.0 185.021805 999.0 185.030304 25.0 185.071304 11.0 191.055893 212.0 195.408295 13.0 273.633606 12.0 275.030212 12.0 295.696899 12.0 313.113708 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335643 PEPMASS=463.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 122.0291 Da; putative annotation: N/A; putative formula: C7H7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335643 SCANS=14104 56.133202 142.0 59.012402 805.0 61.954601 178.0 66.914597 140.0 71.012299 999.0 73.027901 562.0 78.957199 179.0 83.048798 176.0 85.027901 671.0 87.0438 277.0 89.023003 274.0 96.015099 164.0 99.0438 209.0 101.017197 173.0 101.022903 928.0 110.906097 166.0 113.023003 496.0 115.073196 150.0 121.027199 203.0 138.951508 189.0 161.044098 821.0 165.054794 297.0 219.615402 174.0 237.077393 193.0 267.328796 168.0 270.928894 166.0 329.210114 199.0 331.176697 670.0 344.475586 214.0 347.931885 193.0 428.256592 202.0 463.216614 535.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335644 PEPMASS=260.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 79.8594 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:5061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335644 SCANS=14105 59.012699 147.0 59.0131 242.0 59.0135 285.0 59.013901 201.0 60.991501 133.0 60.992001 292.0 60.992401 467.0 60.992901 524.0 60.993301 359.0 60.993801 183.0 72.9692 163.0 72.969803 176.0 72.970398 115.0 79.956802 158.0 79.957497 177.0 79.958199 121.0 99.0084 106.0 109.0289 147.0 109.0299 165.0 109.030998 111.0 116.957802 118.0 116.959 184.0 116.960197 196.0 116.961403 131.0 121.028099 120.0 121.029297 176.0 121.030602 160.0 135.043701 131.0 135.045105 176.0 135.0466 141.0 137.057297 130.0 137.058807 260.0 137.060303 396.0 137.061905 383.0 137.0634 243.0 137.064896 111.0 181.043793 143.0 181.046097 440.0 181.048401 761.0 181.050797 999.0 181.053101 784.0 181.055405 459.0 181.057693 154.0 198.905701 114.0 260.995789 143.0 260.999786 385.0 261.003815 646.0 261.007812 785.0 261.01181 578.0 261.015808 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335645 PEPMASS=377.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 35.9811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_96_Top10_posneg:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335645 SCANS=14106 59.0131 149.0 59.013302 183.0 59.0135 158.0 71.013199 158.0 71.013496 224.0 71.013802 213.0 83.9226 146.0 89.023697 177.0 89.024101 304.0 89.024498 360.0 89.024902 302.0 89.025299 173.0 93.615898 146.0 95.355698 145.0 113.0242 201.0 113.024803 217.0 113.025398 160.0 116.656403 141.0 119.034798 144.0 119.0354 144.0 130.034607 143.0 130.910202 153.0 130.910904 176.0 130.911697 139.0 132.242096 156.0 153.720795 154.0 154.511993 148.0 155.7397 162.0 155.740601 189.0 155.741501 154.0 156.637405 148.0 156.638306 139.0 163.827499 148.0 179.054901 153.0 179.056 227.0 179.057205 228.0 179.058304 155.0 182.920105 152.0 182.921295 147.0 333.648285 160.0 333.651215 161.0 341.102386 308.0 341.105408 647.0 341.108398 999.0 341.111389 950.0 341.11441 588.0 341.117401 256.0 377.082703 215.0 377.086212 256.0 377.089691 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335646 PEPMASS=1103.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 736.1425 Da; putative annotation: N/A; putative formula: C34H33N4O9PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335646 SCANS=14107 75.657204 41.0 127.002998 192.0 141.020096 76.0 182.662399 44.0 197.794006 63.0 201.055099 32.0 203.018097 293.0 214.173996 22.0 229.044006 36.0 273.039703 135.0 335.037811 280.0 367.064789 999.0 368.061707 86.0 370.198792 27.0 732.8078 10.0 735.166992 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335647 PEPMASS=162.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 73.9356 Da; putative annotation: N/A; putative formula: C29H43N9O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335647 SCANS=14108 55.018002 281.0 55.018398 368.0 55.018799 288.0 56.9944 234.0 56.9949 413.0 56.9953 566.0 56.995701 472.0 56.996101 276.0 58.005001 231.0 58.005402 332.0 58.005798 295.0 58.006199 176.0 59.0121 180.0 59.0126 451.0 59.013 750.0 59.013401 921.0 59.013901 681.0 59.014301 380.0 71.012398 278.0 71.013 482.0 71.013496 635.0 71.014099 502.0 71.014702 292.0 72.992203 259.0 72.992798 357.0 72.993401 295.0 72.994003 172.0 73.028702 188.0 73.029297 191.0 89.023201 202.0 89.024002 305.0 89.024803 288.0 89.025597 178.0 101.022003 305.0 101.022903 636.0 101.023903 990.0 101.024902 999.0 101.025803 643.0 101.026802 308.0 122.966301 252.0 122.967598 331.0 122.968903 258.0 131.033798 182.0 131.035202 257.0 131.036606 217.0 163.057404 456.0 163.059402 778.0 163.061295 969.0 163.063293 723.0 163.065308 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335648 PEPMASS=415.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 222.0892 Da; putative annotation: N/A; putative formula: C12H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335648 SCANS=14109 57.033501 260.0 59.012699 563.0 69.033501 198.0 71.012802 357.0 72.992104 999.0 73.028503 691.0 75.0075 416.0 83.012901 204.0 85.028603 608.0 87.007599 859.0 97.028297 403.0 99.007698 217.0 99.0439 353.0 101.023499 290.0 107.0494 241.0 109.028397 264.0 109.064598 223.0 111.043999 383.0 113.023201 486.0 115.039703 219.0 121.0644 228.0 123.044197 516.0 125.023598 232.0 125.059898 286.0 127.038902 205.0 133.065201 227.0 135.080597 207.0 137.059906 263.0 139.038696 250.0 139.074905 262.0 147.080704 291.0 153.055099 348.0 163.074905 410.0 165.090302 305.0 167.070602 263.0 175.076004 259.0 177.090897 204.0 179.069595 206.0 189.091293 218.0 193.0867 222.0 203.071198 269.0 207.104095 263.0 219.151199 919.0 219.177505 293.0 221.081696 284.0 303.154999 328.0 321.097595 192.0 379.140289 406.0 415.117706 658.0 415.162598 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335649 PEPMASS=563.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 413.9676 Da; putative annotation: N/A; putative formula: C10H10N2O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335649 SCANS=14110 59.013199 999.0 61.4907 142.0 71.013397 207.0 78.374603 128.0 87.438698 149.0 89.024101 444.0 91.914001 190.0 96.959999 289.0 99.008598 188.0 101.0242 274.0 114.585999 157.0 125.0243 310.0 131.034805 335.0 135.045197 200.0 137.024002 214.0 139.276001 154.0 148.562103 163.0 149.045593 206.0 151.0401 180.0 164.381104 153.0 169.014603 280.0 173.072495 141.0 181.123795 204.0 356.971008 323.0 490.392395 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335650 PEPMASS=583.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 434.121 Da; putative annotation: N/A; putative formula: C19H18N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:10515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335650 SCANS=14111 51.827 72.0 55.334 80.0 59.0131 428.0 59.0144 91.0 66.655403 86.0 67.422699 80.0 69.482002 97.0 71.013298 689.0 78.846298 95.0 83.294601 124.0 84.404602 82.0 89.024101 986.0 94.588699 96.0 97.029503 101.0 101.0242 354.0 110.813904 90.0 125.024399 862.0 131.035095 283.0 135.009003 507.0 141.1866 90.0 149.045395 157.0 149.264603 113.0 152.011505 596.0 152.079498 109.0 153.019196 999.0 164.302002 89.0 168.833694 87.0 169.014099 221.0 174.955902 272.0 177.019394 136.0 180.839401 110.0 188.968399 101.0 243.065903 715.0 307.916107 113.0 325.189209 104.0 412.756104 128.0 429.103088 483.0 432.541107 104.0 439.6987 122.0 457.748199 98.0 457.781403 118.0 474.743011 125.0 506.517792 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335651 PEPMASS=587.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 438.2614 Da; putative annotation: N/A; putative formula: C24H38O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:12011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335651 SCANS=14112 58.828999 93.0 59.013199 324.0 59.894501 115.0 61.987801 168.0 62.615601 103.0 64.101601 102.0 67.290901 111.0 71.013298 311.0 73.028999 133.0 75.288597 107.0 80.603203 101.0 83.508301 107.0 89.0242 506.0 101.024498 211.0 106.127296 100.0 109.039803 117.0 112.9823 136.0 112.985802 999.0 131.035095 622.0 137.196899 107.0 157.105698 115.0 180.9729 209.0 190.704605 115.0 191.056702 183.0 209.923599 121.0 248.961304 146.0 271.384003 131.0 547.669128 134.0 587.304871 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335652 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100627 alpha-D-Galactose-1-phosphate|Gal-1P|Galactose-1P|alpha-D-Galactopyranosyl 1-phosphate (delta mass: 42.0819 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335652 SCANS=14113 60.319599 27.0 60.904099 25.0 69.675697 33.0 72.929604 28.0 78.958 978.0 78.963303 29.0 96.959198 110.0 96.968597 117.0 97.393501 25.0 101.710899 30.0 102.055 85.0 115.002899 158.0 128.034393 999.0 128.045303 54.0 128.070908 88.0 132.0298 44.0 141.065704 75.0 146.044907 624.0 153.066193 170.0 154.014008 42.0 167.0457 90.0 172.060501 135.0 185.056107 296.0 185.093796 31.0 195.077194 42.0 203.019897 26.0 213.1241 77.0 213.145798 30.0 218.8862 29.0 221.529907 42.0 232.072403 25.0 234.787704 27.0 234.816605 29.0 239.104904 32.0 241.0121 104.0 257.113098 55.0 259.023102 491.0 265.047089 27.0 283.058594 49.0 283.093597 140.0 301.033508 341.0 301.067993 64.0 301.102905 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335653 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335653 SCANS=14114 91.018898 39.0 93.034599 27.0 107.050598 16.0 119.014198 28.0 121.0299 104.0 134.988403 16.0 151.040405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335654 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Gly (delta mass: 30.0132 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335654 SCANS=14115 58.029499 79.0 72.008499 87.0 72.008797 131.0 72.009102 123.0 74.023598 117.0 74.023903 383.0 74.0242 705.0 74.024498 999.0 74.024803 867.0 74.025101 527.0 74.025398 213.0 85.029198 84.0 85.029602 89.0 87.008301 92.0 87.008698 126.0 87.009102 102.0 87.055702 179.0 87.056099 296.0 87.056503 345.0 87.056801 245.0 87.057198 133.0 97.039597 84.0 97.0401 159.0 97.040604 230.0 97.041 204.0 97.041496 125.0 104.034798 139.0 104.035301 189.0 104.035797 155.0 104.036301 92.0 111.008003 103.0 111.008598 149.0 111.009201 130.0 111.009697 79.0 131.044495 264.0 131.045197 519.0 131.045898 777.0 131.0466 733.0 131.047394 461.0 131.048096 209.0 161.054306 90.0 161.055206 208.0 161.056198 336.0 161.057205 371.0 161.058105 254.0 161.059097 134.0 191.065399 79.0 191.066605 130.0 191.067902 148.0 191.069107 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335655 PEPMASS=232.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335655 SCANS=14116 59.013699 14.0 68.289597 11.0 79.570503 11.0 79.957199 48.0 80.964996 125.0 92.065399 11.0 96.504303 10.0 96.959999 82.0 107.014 26.0 107.0504 11.0 109.029198 54.0 125.024101 52.0 135.008408 37.0 138.032104 20.0 151.003601 92.0 151.0401 50.0 153.019302 999.0 153.039398 27.0 153.055603 368.0 153.068298 14.0 165.584305 12.0 171.1035 37.0 173.081299 93.0 214.947495 15.0 214.965393 927.0 215.092896 39.0 231.302002 13.0 232.976196 537.0 233.012695 430.0 233.065506 13.0 233.103195 178.0 233.154907 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335656 PEPMASS=251.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 71.9904 Da; putative annotation: N/A; putative formula: N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335656 SCANS=14117 55.018902 115.0 57.034599 64.0 58.0061 52.0 59.013901 632.0 71.0047 14.0 71.014 999.0 71.0261 12.0 72.993301 106.0 73.029602 284.0 75.008904 31.0 83.014 130.0 85.029701 368.0 87.008904 73.0 87.045303 31.0 89.024597 280.0 89.060799 12.0 92.025803 60.0 95.013901 63.0 97.029701 14.0 99.008904 123.0 101.024597 789.0 108.020401 18.0 111.008698 10.0 113.024498 369.0 118.0411 13.0 119.035103 112.0 125.024902 20.0 126.030899 41.0 129.019394 19.0 131.034805 15.0 135.031403 325.0 143.0354 40.0 159.0298 81.0 161.045807 285.0 179.050507 22.0 205.020004 12.0 251.019806 11.0 251.046997 157.0 251.081696 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335657 PEPMASS=521.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 370.2719 Da; putative annotation: N/A; putative formula: C21H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335657 SCANS=14118 50.145401 82.0 55.018101 180.0 55.105999 94.0 59.013199 573.0 59.015701 83.0 59.204601 96.0 71.013298 999.0 73.0289 431.0 78.387001 148.0 78.391098 120.0 78.394203 130.0 78.398201 356.0 85.028999 338.0 89.024101 380.0 92.394699 100.0 99.008499 180.0 101.0242 815.0 109.784302 109.0 113.024498 465.0 116.536903 100.0 121.848602 98.0 133.050598 376.0 133.768402 103.0 139.854401 109.0 149.788605 96.0 153.910797 112.0 161.046005 727.0 183.089294 105.0 235.082794 271.0 239.238602 387.0 239.550797 116.0 247.234299 105.0 313.533691 171.0 313.555786 167.0 313.584808 583.0 388.927887 105.0 475.326813 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335658 PEPMASS=297.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 162.0473 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335658 SCANS=14119 59.012001 15.0 91.051003 15.0 92.021797 28.0 108.015297 30.0 135.028595 999.0 183.017105 20.0 297.142792 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335659 PEPMASS=318.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 93.0332 Da; putative annotation: N/A; putative formula: C4H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335659 SCANS=14120 50.831799 66.0 65.0131 190.0 65.2938 72.0 66.008301 312.0 68.422302 74.0 86.560402 73.0 90.008202 163.0 90.547798 71.0 104.954803 73.0 106.039703 999.0 107.035004 109.0 110.482803 70.0 120.056099 76.0 131.035004 192.0 145.050995 246.0 157.050598 105.0 172.062698 153.0 173.057999 134.0 186.077194 135.0 210.077194 87.0 211.073807 327.0 223.078201 88.0 225.089096 225.0 226.085297 159.0 238.084106 131.0 249.090393 130.0 252.100693 190.0 253.096497 196.0 253.141098 91.0 264.102295 159.0 276.101807 180.0 278.102203 110.0 291.113586 328.0 318.121002 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335660 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 316.1153 Da; putative annotation: N/A; putative formula: C14H20O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335660 SCANS=14121 50.973499 21.0 50.9758 19.0 55.017502 43.0 57.547298 22.0 59.009899 27.0 59.012501 358.0 59.864799 22.0 60.991699 137.0 61.4081 17.0 71.012398 381.0 72.991501 57.0 73.028 128.0 75.007202 20.0 79.053802 57.0 83.012299 99.0 85.028198 197.0 87.007004 31.0 88.981003 22.0 88.986603 999.0 89.023003 466.0 95.012398 34.0 97.064201 55.0 99.007301 74.0 101.023003 630.0 109.028198 33.0 113.023102 292.0 119.0336 86.0 121.028801 23.0 125.023003 34.0 135.043701 78.0 137.024002 33.0 153.055603 23.0 161.023697 35.0 161.044205 209.0 163.037994 25.0 167.409897 21.0 177.054398 20.0 179.034302 24.0 197.044403 106.0 230.105896 24.0 266.0578 36.0 269.102295 190.0 270.053986 33.0 285.076996 57.0 297.076813 34.0 409.309387 27.0 431.159912 25.0 456.39801 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335661 PEPMASS=193.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_17_T10_NEG:scan:5813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335661 SCANS=14122 55.018299 48.0 55.0187 41.0 71.012299 117.0 71.012802 212.0 71.013397 289.0 71.014 232.0 71.014503 135.0 71.015099 47.0 72.992599 44.0 72.993202 40.0 73.028702 53.0 73.029297 61.0 73.0299 49.0 85.027702 93.0 85.028397 186.0 85.029198 276.0 85.0299 248.0 85.030701 151.0 85.031403 62.0 87.007599 42.0 87.008301 64.0 87.009102 66.0 87.009903 46.0 97.029503 45.0 97.030403 41.0 99.007103 97.0 99.008102 157.0 99.009003 181.0 99.009903 126.0 99.010902 65.0 101.023697 42.0 101.024696 43.0 113.024002 43.0 113.025101 42.0 125.022903 46.0 125.0243 57.0 125.025597 48.0 161.039795 137.0 161.041702 446.0 161.043701 772.0 161.045593 999.0 161.047501 769.0 161.0495 447.0 161.051407 147.0 161.053299 42.0 193.066696 42.0 193.069305 93.0 193.071793 126.0 193.074402 97.0 193.076904 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335662 PEPMASS=635.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 456.2369 Da; putative annotation: N/A; putative formula: C24H40O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335662 SCANS=14123 59.013199 973.0 67.608002 177.0 71.013298 568.0 80.141602 186.0 85.029503 241.0 89.024101 302.0 91.890503 371.0 92.912498 203.0 97.528099 183.0 101.024399 463.0 133.546494 192.0 143.034805 308.0 179.056503 373.0 185.924301 223.0 225.935699 239.0 615.290283 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335663 PEPMASS=451.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isodeoxycholic acid (delta mass: 60.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:9M.N4:scan:7118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335663 SCANS=14124 69.0345 11.0 311.234802 14.0 311.238403 25.0 317.283295 10.0 325.251404 14.0 327.269501 120.0 327.278687 29.0 329.282715 91.0 329.286407 101.0 343.264404 107.0 343.275787 17.0 343.27951 13.0 345.278687 341.0 347.295197 263.0 347.30661 42.0 347.314209 11.0 355.263885 107.0 373.271912 26.0 373.277893 24.0 389.267395 20.0 389.271393 18.0 389.962189 13.0 389.966187 22.0 389.97229 13.0 389.978302 20.0 389.984406 14.0 389.990387 16.0 391.186188 10.0 391.198303 11.0 391.287109 999.0 392.0625 24.0 392.068604 51.0 392.127197 106.0 392.286804 83.0 392.290894 77.0 392.307007 18.0 392.311096 19.0 392.319214 15.0 392.329315 13.0 392.335297 14.0 392.339386 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335664 PEPMASS=519.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 358.2359 Da; putative annotation: N/A; putative formula: C19H34O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097073_n:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335664 SCANS=14125 55.0173 40.0 57.033001 37.0 59.012501 398.0 69.033096 12.0 71.012398 910.0 72.991798 63.0 73.028099 385.0 75.007301 25.0 81.032997 14.0 83.012497 98.0 85.028099 391.0 87.007301 43.0 89.023102 222.0 95.0121 59.0 97.028 43.0 99.0075 135.0 99.043999 10.0 101.023102 999.0 111.007401 15.0 112.067398 11.0 113.023102 490.0 115.038696 22.0 119.033897 66.0 125.023499 47.0 125.0961 40.0 129.018097 31.0 131.033905 22.0 140.0112 11.0 143.033905 65.0 159.029007 78.0 161.044601 428.0 172.6521 12.0 179.056107 21.0 187.096603 40.0 201.112503 18.0 245.066193 17.0 264.775513 11.0 303.846893 10.0 306.467712 12.0 357.229095 349.0 519.282104 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335665 PEPMASS=314.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 135.0611 Da; putative annotation: N/A; putative formula: C8H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_26LM_BESC-307-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run83:scan:4272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335665 SCANS=14126 58.005299 15.0 59.0103 11.0 59.013199 167.0 60.016399 43.0 71.013298 231.0 72.016701 90.0 72.992699 30.0 85.029297 21.0 86.032402 13.0 87.008499 22.0 89.0242 532.0 90.027496 202.0 101.024399 161.0 102.027802 91.0 113.024498 96.0 114.027702 87.0 119.034897 260.0 120.0382 117.0 131.034698 21.0 132.038498 17.0 143.035004 45.0 144.038406 49.0 149.045502 25.0 150.048599 21.0 151.061203 129.0 152.064606 100.0 161.045593 63.0 162.048996 67.0 179.040207 12.0 179.056107 313.0 180.059494 372.0 314.117493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335666 PEPMASS=497.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cysteine-glutathione disulfide (delta mass: 71.981 Da; putative annotation: N/A; putative formula: CN2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:4599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335666 SCANS=14127 120.011703 86.0 128.036407 252.0 143.0448 154.0 148.007507 95.0 179.042297 35.0 191.993301 72.0 226.082108 118.0 254.083206 334.0 272.086212 947.0 304.056 999.0 306.081299 252.0 425.087189 377.0 497.054413 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335667 PEPMASS=719.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 526.197 Da; putative annotation: N/A; putative formula: C30H33N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B1:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335667 SCANS=14128 59.014099 374.0 62.056801 152.0 63.851799 137.0 71.014198 576.0 72.993301 178.0 73.0299 406.0 81.593498 158.0 85.029999 425.0 87.009399 603.0 101.0252 278.0 102.327797 148.0 112.754997 184.0 113.025299 999.0 115.039902 172.0 116.285004 135.0 131.035599 349.0 154.735504 154.0 175.025696 409.0 179.778702 165.0 205.402298 137.0 226.179703 157.0 719.244324 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335668 PEPMASS=556.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 275.1221 Da; putative annotation: N/A; putative formula: C11H22N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335668 SCANS=14129 131.072998 10.0 135.030899 139.0 153.067398 11.0 231.052002 14.0 233.104904 46.0 256.115295 24.0 281.089203 999.0 281.120514 15.0 306.092407 16.0 322.165192 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335669 PEPMASS=349.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 67.9163 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:11486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335669 SCANS=14130 55.240398 43.0 59.014198 75.0 71.014099 72.0 85.029503 91.0 87.009499 61.0 89.024696 55.0 113.024498 243.0 129.962296 43.0 187.109604 46.0 259.129089 79.0 269.046112 999.0 281.087585 571.0 349.001495 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335670 PEPMASS=428.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 249.1365 Da; putative annotation: N/A; putative formula: C14H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G1:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335670 SCANS=14131 51.723801 118.0 53.178902 114.0 59.0131 515.0 69.616302 140.0 71.013298 295.0 89.0243 999.0 97.970596 124.0 100.125 138.0 101.0242 428.0 119.035103 480.0 125.097298 188.0 126.589897 149.0 130.274902 149.0 143.034302 144.0 161.044296 164.0 167.243607 159.0 169.087296 264.0 170.090607 248.0 179.056702 470.0 191.270004 129.0 245.9142 160.0 321.965088 152.0 353.2677 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335671 PEPMASS=691.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.3034 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_3:scan:7320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335671 SCANS=14132 237.222397 19.0 263.238098 28.0 364.358612 20.0 365.342804 20.0 390.374512 71.0 406.369904 15.0 598.593872 10.0 614.587219 21.0 616.603577 43.0 646.614319 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335672 PEPMASS=239.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-hydroxybenzoate (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301300_JF_TARA_TREC_SPE_DOM_001_Z00_PPL3_Neg:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335672 SCANS=14133 57.033501 14.0 59.013 17.0 73.028397 13.0 79.9562 10.0 92.025703 30.0 95.013 25.0 96.959198 24.0 107.049202 28.0 108.020699 47.0 109.028801 11.0 109.064903 29.0 111.044296 10.0 121.028702 16.0 121.065002 10.0 123.044403 13.0 123.080704 15.0 135.080795 16.0 136.015793 102.0 151.025497 22.0 151.039307 999.0 151.075302 27.0 151.112 49.0 163.003296 15.0 163.038696 13.0 163.076096 26.0 165.018494 15.0 177.091797 20.0 177.127304 11.0 195.029404 106.0 195.065704 12.0 195.102097 64.0 195.1371 15.0 239.019394 219.0 239.092606 85.0 239.128799 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335673 PEPMASS=772.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Roquefortine C (delta mass: 384.1341 Da; putative annotation: N/A; putative formula: C6H12N18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C8_GC8_01_3118:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335673 SCANS=14134 107.051003 661.0 143.052902 462.0 189.046997 437.0 190.052994 682.0 203.076508 460.0 388.047302 362.0 388.172394 999.0 389.200897 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335674 PEPMASS=667.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-(2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl)propyl)cyclohex-4-ene-1,3-dione (delta mass: 236.1364 Da; putative annotation: N/A; putative formula: C6H12N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3057:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335674 SCANS=14135 111.046402 66.0 173.921906 31.0 181.084595 262.0 195.065506 999.0 207.128006 30.0 207.565903 41.0 249.111694 303.0 431.206696 944.0 432.221313 35.0 432.258301 69.0 485.233887 122.0 667.366394 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335675 PEPMASS=502.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 327.1108 Da; putative annotation: N/A; putative formula: C18H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335675 SCANS=14136 54.843399 37.0 59.013599 78.0 60.223999 40.0 73.649597 41.0 75.008698 53.0 75.419601 46.0 77.970299 45.0 85.029297 97.0 92.062302 89.0 98.024498 103.0 103.0037 133.0 113.0243 734.0 116.035103 999.0 122.3909 45.0 175.024704 298.0 191.972794 41.0 193.035599 373.0 292.068115 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335676 PEPMASS=583.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 240.0637 Da; putative annotation: N/A; putative formula: C11H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:5395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335676 SCANS=14137 55.256802 12.0 62.0056 15.0 92.064301 16.0 92.7313 17.0 125.572502 16.0 140.9086 18.0 193.086899 76.0 195.066406 199.0 233.046295 22.0 283.098206 60.0 284.105591 90.0 299.097809 26.0 299.128113 96.0 316.096313 54.0 329.104187 25.0 343.1185 999.0 359.113708 30.0 387.108002 212.0 583.181824 251.0 583.292603 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335677 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100508 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:9217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335677 SCANS=14138 114.031197 296.0 115.042503 223.0 116.0476 149.0 144.044205 999.0 148.863297 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335678 PEPMASS=499.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 350.0978 Da; putative annotation: N/A; putative formula: C21H18O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335678 SCANS=14139 53.3424 38.0 54.1474 33.0 59.012299 225.0 68.994202 50.0 71.012398 223.0 73.028297 53.0 75.334297 37.0 89.023003 689.0 91.864304 60.0 96.958397 64.0 99.007301 157.0 101.022903 296.0 112.984497 48.0 113.023201 95.0 119.034103 120.0 119.049004 69.0 125.022797 60.0 128.000397 47.0 131.033997 77.0 131.316299 46.0 149.044403 254.0 153.015701 66.0 165.0168 47.0 179.700699 45.0 191.565002 47.0 213.036804 406.0 217.5979 41.0 255.049698 45.0 299.114105 58.0 431.155792 999.0 453.137909 391.0 468.630402 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335679 PEPMASS=887.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 676.4035 Da; putative annotation: N/A; putative formula: C34H60O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335679 SCANS=14140 55.017502 36.0 57.033199 42.0 58.004501 15.0 59.012402 846.0 69.033203 26.0 71.012398 999.0 72.991798 53.0 73.028099 190.0 75.007301 14.0 81.033096 15.0 83.012398 141.0 85.028099 412.0 85.999496 42.0 87.007301 81.0 89.023003 741.0 95.012497 110.0 97.028099 63.0 99.007401 100.0 101.023102 783.0 111.007599 97.0 112.015297 72.0 113.023102 557.0 115.038696 13.0 119.033699 232.0 124.015404 101.0 125.023102 101.0 129.018204 27.0 131.033997 36.0 141.018204 16.0 142.025696 15.0 143.033905 96.0 143.106705 22.0 149.044296 17.0 159.029007 42.0 161.044601 56.0 179.055206 80.0 469.352509 14.0 513.34259 57.0 531.351624 12.0 675.395996 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335680 PEPMASS=515.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NSC700145 CollisionEnergy:205060 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335680 SCANS=14141 67.584801 11.0 94.165802 11.0 151.002701 47.0 173.044296 23.0 174.9552 71.0 179.034698 20.0 191.055695 20.0 203.565308 13.0 227.034302 82.0 233.506195 12.0 242.943298 21.0 246.595398 12.0 255.029297 190.0 256.038086 45.0 284.032501 999.0 285.040588 201.0 307.022888 22.0 327.052704 29.0 359.4758 12.0 447.092987 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335681 PEPMASS=476.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 283.0364 Da; putative annotation: N/A; putative formula: C12H17NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335681 SCANS=14142 50.491699 159.0 53.1511 160.0 57.513401 135.0 59.012501 248.0 63.583599 126.0 71.012604 151.0 72.991699 551.0 73.027901 615.0 74.428001 154.0 85.028099 405.0 91.8013 191.0 99.047997 154.0 101.022903 444.0 103.039001 164.0 112.551498 136.0 113.023003 999.0 114.796402 169.0 131.033798 663.0 139.161499 183.0 157.013397 342.0 162.393204 177.0 175.024307 566.0 476.072296 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335682 PEPMASS=613.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 446.1427 Da; putative annotation: N/A; putative formula: C14H23N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:12248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335682 SCANS=14143 50.126202 32.0 57.0331 29.0 61.9869 26.0 81.033203 38.0 83.012398 75.0 109.028099 69.0 123.0439 303.0 124.047501 20.0 125.023102 357.0 126.026398 19.0 135.0439 29.0 146.964401 13.0 151.002396 30.0 163.038696 25.0 166.026093 51.0 167.033905 999.0 168.037292 66.0 179.033798 27.0 191.034195 12.0 204.956497 11.0 245.082397 16.0 271.060699 16.0 289.071899 160.0 290.075012 26.0 451.124695 700.0 452.12851 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335683 PEPMASS=615.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 288.0821 Da; putative annotation: N/A; putative formula: C16H16O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335683 SCANS=14144 57.034 60.0 59.013199 49.0 61.5658 19.0 65.798798 22.0 69.768799 20.0 75.4916 18.0 75.93 22.0 83.049896 329.0 89.0242 46.0 96.080299 25.0 99.798897 26.0 99.935898 20.0 107.228302 27.0 109.029404 30.0 112.641899 20.0 112.985703 39.0 115.076698 22.0 117.6278 21.0 121.029503 139.0 122.044403 22.0 125.024498 30.0 135.045502 37.0 147.045197 30.0 160.184799 23.0 163.020294 22.0 165.055801 49.0 169.014496 117.0 170.528 23.0 193.759506 24.0 205.086899 371.0 206.090897 39.0 213.055893 41.0 217.087402 24.0 222.052094 22.0 227.035797 21.0 227.069 674.0 228.072296 109.0 260.099609 26.0 295.10321 24.0 299.093903 25.0 321.0784 38.0 327.123505 200.0 328.127289 48.0 349.105591 999.0 350.1091 207.0 436.923615 28.0 470.617493 29.0 581.764709 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335684 PEPMASS=887.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,8.xi.,9.xi.,14.xi.,17.xi.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (delta mass: 46.0256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8435:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335684 SCANS=14145 71.017197 23.0 85.027496 63.0 89.022903 52.0 97.029701 42.0 99.006699 16.0 101.021896 186.0 111.043297 56.0 113.023102 315.0 119.032997 76.0 123.008202 13.0 125.023499 71.0 129.018799 10.0 141.018707 27.0 143.033295 145.0 145.046402 11.0 159.026093 58.0 161.043198 388.0 162.047394 16.0 167.039307 19.0 179.054901 104.0 221.065002 74.0 233.064407 32.0 245.066406 37.0 259.582092 15.0 263.077393 65.0 309.219696 11.0 323.098694 176.0 324.098389 14.0 373.243286 27.0 399.253387 15.0 399.931305 10.0 401.127502 11.0 435.146088 26.0 515.351929 14.0 517.315918 125.0 518.32373 15.0 677.367004 14.0 679.37323 260.0 680.371704 31.0 839.42218 27.0 840.430603 23.0 841.424927 999.0 842.43219 220.0 887.429626 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335685 PEPMASS=595.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 226.0753 Da; putative annotation: N/A; putative formula: C6H10N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8242:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335685 SCANS=14146 113.024498 58.0 149.048599 29.0 151.036606 37.0 164.994995 49.0 179.078705 17.0 181.046906 21.0 221.026093 30.0 221.080795 21.0 222.0755 26.0 239.000198 20.0 243.061401 24.0 247.102097 21.0 271.066895 47.0 280.061615 16.0 283.093109 108.0 294.09079 10.0 309.070709 51.0 311.082214 21.0 322.087311 80.0 323.093903 209.0 324.093414 52.0 337.105408 16.0 338.116608 162.0 339.087311 352.0 340.096985 15.0 353.086792 17.0 354.109711 300.0 369.135101 999.0 385.147491 24.0 387.141113 36.0 431.054413 28.0 526.256226 23.0 548.254211 15.0 594.095703 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335686 PEPMASS=321.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 142.063 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run190:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335686 SCANS=14147 59.013599 152.0 59.015202 36.0 71.013702 111.0 72.989197 28.0 73.000603 26.0 73.629799 28.0 82.359596 27.0 85.029503 42.0 89.0243 307.0 99.045097 654.0 101.024399 163.0 101.2686 29.0 113.024399 117.0 115.040199 115.0 118.668198 34.0 119.034897 124.0 125.024498 90.0 131.327698 30.0 134.879593 29.0 143.029099 41.0 143.035004 612.0 159.029999 63.0 161.045593 525.0 169.695602 29.0 173.500305 157.0 179.056198 511.0 201.072098 30.0 202.078796 999.0 202.095901 48.0 202.101196 116.0 233.483002 29.0 247.452698 28.0 263.077606 112.0 276.4599 30.0 277.093201 496.0 277.129486 862.0 287.077301 89.0 294.701202 28.0 308.617889 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335687 PEPMASS=329.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335687 SCANS=14148 55.017799 65.0 57.033501 47.0 59.012798 559.0 69.033501 19.0 71.012802 999.0 72.015999 35.0 72.991997 32.0 73.023804 15.0 73.028503 402.0 74.023499 15.0 75.007599 38.0 83.012703 121.0 83.049301 14.0 85.028397 489.0 86.031998 14.0 87.007698 54.0 87.044098 15.0 89.023399 154.0 95.012703 72.0 97.028297 41.0 97.064499 13.0 99.007797 152.0 99.043999 24.0 101.0233 815.0 102.026398 34.0 111.0438 19.0 112.984596 41.0 113.014198 18.0 113.0233 478.0 114.026802 37.0 115.039001 20.0 119.033699 43.0 125.023399 22.0 125.058998 17.0 127.039398 14.0 129.018295 14.0 139.075104 21.0 143.033997 29.0 151.0392 16.0 153.054001 18.0 159.029205 98.0 161.0448 375.0 162.048203 24.0 167.106995 44.0 195.029205 18.0 221.048096 27.0 243.102097 21.0 287.053711 13.0 329.122711 24.0 329.161102 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335688 PEPMASS=417.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 90.0331 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P7_G1_G4:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335688 SCANS=14149 107.049896 11.0 109.065697 49.0 121.065399 14.0 122.037003 24.0 123.044899 171.0 123.081299 28.0 125.060501 89.0 135.081299 25.0 136.052704 84.0 137.060501 278.0 145.065201 15.0 149.060394 86.0 151.075806 20.0 162.067795 15.0 163.076096 43.0 171.138596 13.0 173.463196 12.0 177.091705 27.0 188.083405 11.0 201.091904 42.0 203.107498 207.0 243.138107 11.0 257.15451 24.0 259.133209 15.0 269.117615 17.0 270.126892 25.0 271.133606 14.0 284.141602 30.0 285.149414 108.0 297.149414 13.0 299.165009 184.0 301.180695 204.0 309.148987 23.0 311.165314 96.0 324.135406 12.0 327.15979 999.0 329.175507 705.0 339.158691 12.0 357.171295 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335689 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 195.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S059:scan:9140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335689 SCANS=14150 134.059906 132.0 150.043793 40.0 153.095306 61.0 178.049805 999.0 179.052094 129.0 180.048599 33.0 193.058395 34.0 194.043106 57.0 195.061798 34.0 303.068604 57.0 338.165497 136.0 355.196808 92.0 368.091888 79.0 369.077789 252.0 370.07901 63.0 370.105194 95.0 371.144897 79.0 372.111694 32.0 372.167603 47.0 373.060699 63.0 373.094788 126.0 373.202393 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335690 PEPMASS=839.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.2953 Da; putative annotation: N/A; putative formula: C41H38N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335690 SCANS=14151 53.518398 63.0 59.012402 139.0 62.801102 61.0 64.585098 62.0 65.765701 50.0 68.528801 49.0 70.074097 55.0 71.012299 355.0 73.028 634.0 74.3899 52.0 83.012299 368.0 85.027901 101.0 97.028099 280.0 99.007202 65.0 101.022903 999.0 113.023102 498.0 117.054199 100.0 125.023102 99.0 143.033707 201.0 145.048996 110.0 159.065308 520.0 160.066193 71.0 161.044495 818.0 200.072403 65.0 219.087402 257.0 261.445404 81.0 279.108398 274.0 499.203308 103.0 631.388489 79.0 754.740417 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335691 PEPMASS=559.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 410.231 Da; putative annotation: N/A; putative formula: C25H35N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:7512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335691 SCANS=14152 54.526001 311.0 54.584099 309.0 59.012199 666.0 71.0121 819.0 74.8405 353.0 89.023201 999.0 101.023201 594.0 111.384399 360.0 113.022903 908.0 120.0233 357.0 131.033295 427.0 139.813202 451.0 149.0448 628.0 153.2323 434.0 153.5811 474.0 225.502502 426.0 268.113403 382.0 476.308502 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335692 PEPMASS=493.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 314.2102 Da; putative annotation: N/A; putative formula: C18H34S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:5841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335692 SCANS=14153 53.618599 42.0 59.012299 999.0 61.465401 36.0 69.089699 37.0 70.445198 38.0 71.012299 665.0 72.991402 96.0 73.027901 131.0 78.122597 46.0 85.028 163.0 87.007103 52.0 87.740501 47.0 89.023003 350.0 92.106598 107.0 92.112602 66.0 97.027702 44.0 99.007103 82.0 101.022903 523.0 113.023201 453.0 119.033501 272.0 137.703201 40.0 143.033905 108.0 161.044693 231.0 175.622803 41.0 179.054901 96.0 209.330002 50.0 289.201385 141.0 377.64621 47.0 380.996796 44.0 433.244293 386.0 437.99231 46.0 451.251587 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335693 PEPMASS=470.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 291.1179 Da; putative annotation: N/A; putative formula: C19H18NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335693 SCANS=14154 59.012901 392.0 71.0187 322.0 89.0243 217.0 112.983704 54.0 113.0354 244.0 119.037498 56.0 125.034103 57.0 149.045105 62.0 170.058304 133.0 184.072906 657.0 290.110687 999.0 290.131012 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335694 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_RA3_01_8253:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335694 SCANS=14155 162.031403 47.0 227.143204 38.0 243.149506 79.0 255.141098 49.0 271.1362 74.0 299.132507 608.0 329.144501 265.0 331.160095 166.0 338.983307 51.0 368.983704 55.0 375.010406 51.0 378.53241 22.0 393.171906 39.0 414.969696 99.0 419.173309 999.0 439.979004 38.0 451.193695 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335695 PEPMASS=846.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 117.9656 Da; putative annotation: N/A; putative formula: C3H5O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_33_NEG_fotoquimica_escuro_controle3_20min:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335695 SCANS=14156 196.046097 34.0 281.233612 40.0 281.254089 999.0 282.25119 101.0 446.313385 152.0 446.325897 76.0 464.321899 242.0 564.28363 28.0 728.558899 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335696 PEPMASS=651.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 326.0507 Da; putative annotation: N/A; putative formula: C12H14N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS3_neg:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335696 SCANS=14157 119.050102 307.0 120.052597 33.0 147.043594 13.0 163.039795 999.0 164.043594 95.0 165.044998 10.0 325.09259 391.0 326.096008 64.0 327.10849 28.0 337.093597 11.0 651.191772 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335697 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU110653 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_D3_249:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335697 SCANS=14158 82.005501 18.0 91.018402 19.0 92.026299 91.0 95.013496 85.0 96.958 26.0 98.971603 36.0 108.0215 115.0 120.021599 24.0 121.029404 124.0 122.969704 74.0 123.008904 25.0 136.016495 224.0 146.868896 14.0 151.039993 339.0 160.934097 87.0 179.035004 999.0 180.859497 63.0 180.941101 28.0 181.050705 987.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335698 PEPMASS=637.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 330.0872 Da; putative annotation: N/A; putative formula: C14H19O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_08:scan:4599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335698 SCANS=14159 57.032501 16.0 57.036201 12.0 146.428299 11.0 161.024307 782.0 250.054001 86.0 250.0867 20.0 307.097595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335699 PEPMASS=178.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 26.1039 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335699 SCANS=14160 57.554001 12.0 132.045502 19.0 133.977005 10.0 134.061295 999.0 134.142593 24.0 134.988007 12.0 135.064697 34.0 177.922394 12.0 178.051193 845.0 178.175598 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335700 PEPMASS=487.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 294.1655 Da; putative annotation: N/A; putative formula: C11H29N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_5NEG:scan:5615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335700 SCANS=14161 64.9674 13.0 69.600502 14.0 71.014198 68.0 72.993599 121.0 73.029701 44.0 75.009201 34.0 78.175903 16.0 85.030197 167.0 87.009102 20.0 89.024902 45.0 93.0718 14.0 95.014297 33.0 95.354599 17.0 99.009399 31.0 101.0252 96.0 102.4188 14.0 103.004303 65.0 112.797203 16.0 113.021202 20.0 113.025299 362.0 131.035904 59.0 133.015106 40.0 146.927994 15.0 162.4375 15.0 173.475204 43.0 175.026199 44.0 189.067703 17.0 193.037201 330.0 225.028305 14.0 288.323303 15.0 311.22641 24.0 376.698212 14.0 411.363312 14.0 443.215698 19.0 443.357391 28.0 449.314789 43.0 455.257599 15.0 455.905304 15.0 487.205597 999.0 487.255005 69.0 487.295593 93.0 487.341888 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335701 PEPMASS=1053.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 388.1237 Da; putative annotation: N/A; putative formula: C14H30O6P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335701 SCANS=14162 89.023697 132.0 89.024498 134.0 101.022903 99.0 101.023804 150.0 101.024803 143.0 161.045395 125.0 161.047302 102.0 179.048996 94.0 179.0513 287.0 179.053604 501.0 179.055893 668.0 179.058105 535.0 179.060394 315.0 179.062698 109.0 341.094604 136.0 341.100586 268.0 341.106598 403.0 341.112488 381.0 341.1185 240.0 341.124512 110.0 369.098206 157.0 369.104889 187.0 369.111694 134.0 383.096497 99.0 383.103607 330.0 383.110687 618.0 383.117798 886.0 383.124908 783.0 383.131989 480.0 383.139099 201.0 443.132385 124.0 443.141205 155.0 443.150085 116.0 485.126709 94.0 485.13681 191.0 485.146912 291.0 485.157104 281.0 485.167206 178.0 503.155304 129.0 503.165985 133.0 665.171692 255.0 665.187927 577.0 665.204224 926.0 665.22052 999.0 665.236816 675.0 665.253113 349.0 665.269287 105.0 666.197998 106.0 666.214294 150.0 666.230713 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335702 PEPMASS=639.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 298.2509 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335702 SCANS=14163 57.0336 11.0 59.012798 177.0 68.994797 26.0 69.033897 11.0 71.012802 129.0 72.992104 33.0 73.028503 56.0 75.008003 14.0 83.012901 20.0 85.028198 48.0 87.007698 444.0 87.013802 13.0 88.011002 12.0 89.0233 153.0 95.012604 11.0 97.0289 18.0 99.007698 17.0 101.015701 13.0 101.023399 433.0 102.026802 20.0 109.028702 13.0 112.984703 20.0 113.023399 88.0 115.039497 13.0 119.033798 66.0 123.044197 14.0 125.023499 37.0 125.096001 15.0 143.034195 116.0 144.037598 12.0 161.044907 49.0 163.075394 12.0 179.055603 23.0 269.248688 999.0 270.252197 205.0 271.255707 17.0 277.144196 20.0 283.264496 26.0 291.159485 19.0 303.276398 22.0 323.053711 17.0 323.098511 531.0 323.143188 17.0 324.102112 95.0 325.184387 34.0 341.108002 39.0 408.98819 12.0 595.351929 14.0 639.325928 12.0 639.446777 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335703 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2',4,4'-Tetrahydroxybenzophenone (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:4516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335703 SCANS=14164 56.007599 80.0 62.111 91.0 62.305401 80.0 69.583702 96.0 98.434402 77.0 109.028397 699.0 112.984497 186.0 125.023399 98.0 151.002701 454.0 152.0112 151.0 153.018295 379.0 159.142593 86.0 163.002808 999.0 178.997803 753.0 181.012695 99.0 190.997894 658.0 206.992493 557.0 208.001099 132.0 227.034103 381.0 245.045197 258.0 255.029007 443.0 258.016815 97.0 258.075989 99.0 259.009888 126.0 263.522797 90.0 271.024689 204.0 273.040985 153.0 274.035187 120.0 285.733887 96.0 299.019409 337.0 302.065887 183.0 317.029785 319.0 317.089111 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335704 PEPMASS=286.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromoprotocatechualdehyde (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ144_neg_1:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335704 SCANS=14165 59.012901 18.0 78.9179 430.0 78.922096 11.0 79.017899 94.0 79.956398 13.0 80.915604 18.0 80.963898 11.0 81.033699 13.0 87.008003 12.0 91.017899 27.0 92.9972 283.0 93.032997 17.0 96.958801 14.0 97.028397 12.0 107.012901 100.0 107.8507 10.0 109.028603 22.0 119.012497 28.0 125.023804 81.0 135.007797 406.0 137.023605 187.0 153.018799 72.0 163.003006 561.0 181.013 17.0 186.645905 11.0 199.0755 13.0 199.1129 14.0 199.132507 19.0 212.918304 21.0 214.911499 18.0 214.934692 338.0 225.070297 20.0 230.928299 13.0 240.913803 73.0 242.929794 999.0 243.070007 10.0 243.102905 30.0 258.924408 24.0 260.940399 389.0 286.920685 73.0 287.058685 18.0 287.093414 26.0 287.154999 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335705 PEPMASS=721.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 528.1559 Da; putative annotation: N/A; putative formula: C27H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335705 SCANS=14166 71.012299 12.0 74.023102 11.0 91.796898 14.0 93.033203 36.0 110.022697 14.0 111.043701 23.0 113.033997 23.0 113.070503 11.0 117.032898 22.0 130.085693 16.0 131.044693 11.0 134.035995 339.0 134.046402 13.0 135.044006 118.0 137.022797 21.0 149.059692 63.0 155.034103 49.0 161.023193 14.0 167.033798 14.0 173.044403 337.0 179.033905 225.0 191.055099 171.0 193.049698 999.0 194.052704 31.0 353.087097 20.0 367.102997 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335706 PEPMASS=564.793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 371.7512 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335706 SCANS=14167 121.028099 14.0 133.028305 57.0 134.036102 30.0 135.0439 218.0 137.023193 45.0 139.038895 10.0 161.0233 117.0 178.026199 20.0 179.033997 320.0 193.049698 999.0 339.050507 13.0 373.093292 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335707 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 199.8078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_052:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335707 SCANS=14168 66.102898 20.0 66.109497 27.0 66.121498 30.0 66.137299 23.0 66.146301 27.0 66.158798 25.0 66.168404 34.0 66.248802 23.0 111.081802 48.0 149.097504 66.0 152.994904 37.0 161.096298 30.0 183.011093 836.0 184.014008 75.0 185.008698 84.0 185.040405 23.0 185.064102 23.0 185.082108 22.0 185.099701 34.0 185.114304 24.0 185.128601 22.0 185.172195 23.0 185.222305 27.0 185.239899 27.0 185.273804 21.0 187.090805 20.0 197.028397 26.0 215.107193 20.0 229.0522 173.0 230.055893 20.0 239.073196 25.0 259.153809 68.0 325.183502 999.0 326.187103 152.0 327.181396 56.0 345.194305 21.0 369.174286 36.0 369.206909 31.0 369.227112 23.0 383.207794 21.0 388.2146 47.0 413.197388 65.0 415.196686 66.0 420.242401 40.0 443.2099 169.0 444.211792 42.0 464.298309 70.0 465.306213 21.0 497.296295 23.0 514.284424 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335708 PEPMASS=689.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 346.142 Da; putative annotation: N/A; putative formula: C12H22N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335708 SCANS=14169 59.012798 13.0 67.021103 14.0 71.0131 17.0 72.353203 13.0 73.028603 162.0 109.028603 14.0 175.097702 75.0 211.077698 83.0 219.260696 14.0 243.067307 76.0 256.045105 16.0 267.23349 15.0 269.081787 165.0 270.094696 16.0 271.099609 80.0 274.432495 18.0 343.116302 999.0 344.125702 32.0 345.132599 246.0 397.086487 16.0 445.904205 15.0 629.811584 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335709 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 86.0361 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335709 SCANS=14170 50.4627 50.0 59.673199 55.0 66.0336 999.0 105.125603 67.0 110.023399 222.0 118.687302 55.0 152.070602 201.0 193.022903 58.0 196.061401 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335710 PEPMASS=603.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 454.344 Da; putative annotation: N/A; putative formula: C24H47N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098445_n:scan:2530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335710 SCANS=14171 56.450298 229.0 56.497501 195.0 59.012299 449.0 60.2747 192.0 66.073799 252.0 70.688499 204.0 71.012497 498.0 72.991501 999.0 77.374397 220.0 79.764099 212.0 89.023003 305.0 95.610901 234.0 101.023003 271.0 113.022903 615.0 131.033295 375.0 133.013306 276.0 156.958801 238.0 169.330399 228.0 193.034897 874.0 204.421799 241.0 221.582108 268.0 331.157288 251.0 449.231598 268.0 456.199402 254.0 551.153809 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335711 PEPMASS=543.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 120.0205 Da; putative annotation: Sesamol; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335711 SCANS=14172 81.034103 60.0 83.049896 358.0 93.034401 551.0 108.022003 13.0 109.029404 112.0 111.045097 115.0 117.034798 16.0 121.029404 249.0 123.045197 26.0 127.0401 108.0 137.024399 999.0 139.040207 136.0 145.029694 10.0 155.035004 115.0 281.06601 31.0 387.109009 10.0 543.151978 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335712 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 150.0316 Da; putative annotation: 3-Hydroxymandelic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335712 SCANS=14173 59.013699 319.0 59.015499 16.0 71.013802 125.0 74.409698 12.0 75.945602 11.0 85.029503 26.0 87.008598 13.0 89.024399 228.0 93.034599 53.0 93.672997 12.0 94.050301 11.0 101.024399 89.0 108.021896 25.0 109.029503 23.0 113.024498 62.0 119.035103 121.0 121.029602 378.0 123.045197 999.0 123.050697 24.0 123.053101 18.0 125.024803 13.0 128.688095 10.0 131.035004 17.0 132.046799 21.0 143.035004 41.0 143.543396 10.0 149.045807 17.0 153.019302 64.0 161.045593 68.0 167.035095 20.0 169.014603 25.0 169.039703 13.0 173.502197 33.0 179.056107 348.0 201.218307 12.0 202.078796 514.0 202.095901 126.0 202.100494 67.0 202.106903 27.0 202.984207 13.0 280.283112 13.0 285.099091 16.0 321.309998 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335713 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 370.1623 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335713 SCANS=14174 59.0126 999.0 62.905998 109.0 65.619797 111.0 69.352402 113.0 69.577698 625.0 71.012604 718.0 77.925598 97.0 81.575104 104.0 85.027901 190.0 89.023102 770.0 96.777496 218.0 101.022903 384.0 113.022499 204.0 131.0336 633.0 149.044205 661.0 191.054703 371.0 229.4384 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335714 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0547 Da; putative annotation: myo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:6498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335714 SCANS=14175 59.0131 117.0 61.984001 183.0 99.924103 67.0 113.020103 67.0 125.0028 67.0 141.010895 233.0 143.025696 67.0 161.041595 999.0 179.052307 183.0 221.056107 67.0 281.090088 183.0 323.101288 183.0 341.094208 799.0 383.119995 233.0 425.131592 183.0 443.136597 233.0 485.154785 117.0 503.161713 300.0 545.188599 383.0 587.193604 433.0 603.219177 67.0 605.205505 183.0 638.901611 67.0 642.872192 67.0 648.793823 67.0 665.198486 366.0 667.222595 67.0 679.289124 67.0 685.140381 67.0 688.894104 67.0 689.801819 67.0 703.86969 67.0 706.777283 67.0 706.878113 67.0 706.990173 67.0 707.221924 483.0 707.820129 67.0 708.833679 67.0 709.780701 67.0 710.316223 67.0 718.855591 67.0 726.858521 67.0 730.869019 67.0 731.169189 67.0 731.332581 67.0 739.897583 67.0 749.23938 233.0 767.059082 117.0 827.105286 117.0 827.28717 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335715 PEPMASS=805.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 626.3391 Da; putative annotation: (2E,6E,10E,14S)-14-((2-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335715 SCANS=14176 59.012699 999.0 65.005798 59.0 71.012703 581.0 73.028503 129.0 83.247398 64.0 85.028503 167.0 87.007698 72.0 87.073997 67.0 89.0233 857.0 91.387604 61.0 97.028397 77.0 99.007698 74.0 101.0233 889.0 113.023399 466.0 119.033997 408.0 125.023201 75.0 143.034302 82.0 155.433304 62.0 161.044693 220.0 179.055496 148.0 179.257599 71.0 193.8992 62.0 201.387299 68.0 205.070999 79.0 295.769592 78.0 303.507202 255.0 371.740906 76.0 374.158691 64.0 403.310394 83.0 529.119202 79.0 535.606812 88.0 578.095581 77.0 581.755615 72.0 661.344604 145.0 664.26123 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335716 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.101 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098415_n:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335716 SCANS=14177 51.166698 186.0 59.0126 436.0 64.594704 175.0 70.769699 168.0 71.012497 455.0 73.606201 176.0 76.062103 183.0 85.028397 224.0 89.022697 412.0 96.958504 999.0 101.023102 749.0 113.023102 293.0 116.859497 202.0 122.199799 256.0 129.018997 229.0 149.667694 235.0 160.014404 221.0 161.044296 312.0 176.900803 637.0 191.705902 216.0 317.560486 233.0 519.15863 754.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335717 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_38_Col_FR_3h_5ul_ddms2:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335717 SCANS=14178 50.3522 66.0 55.910702 56.0 57.149601 65.0 59.012699 121.0 60.229 55.0 61.379902 64.0 62.653801 59.0 65.567497 59.0 76.7052 59.0 83.0243 72.0 91.9282 65.0 92.152 53.0 94.767799 56.0 98.038101 60.0 101.737801 61.0 102.499603 65.0 102.947701 88.0 108.018097 65.0 108.0205 379.0 109.028503 106.0 109.563499 88.0 123.007599 198.0 124.015503 291.0 124.656799 79.0 126.041496 64.0 135.044006 257.0 137.059906 312.0 138.031204 69.0 139.038803 92.0 140.389893 62.0 146.937607 86.0 146.960205 173.0 152.010498 250.0 152.916794 62.0 153.018295 165.0 159.498199 65.0 161.959 71.0 169.239502 62.0 171.196106 62.0 171.585693 65.0 174.954803 88.0 178.733398 58.0 181.049698 999.0 192.998596 67.0 217.902496 204.0 229.148605 72.0 239.979706 68.0 285.061493 250.0 299.789215 62.0 303.473389 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335718 PEPMASS=309.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 130.0086 Da; putative annotation: N/A; putative formula: C7H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335718 SCANS=14179 52.135899 40.0 55.0177 44.0 55.1945 46.0 56.979301 136.0 57.151402 44.0 59.012699 596.0 60.669201 44.0 62.598099 48.0 68.936699 44.0 71.012604 852.0 73.028198 206.0 74.9897 86.0 79.949203 54.0 83.012703 98.0 85.010498 253.0 85.028198 293.0 86.817398 47.0 89.023201 260.0 89.024902 43.0 99.007599 55.0 100.843697 44.0 101.023102 383.0 103.021103 999.0 113.023102 427.0 116.8255 53.0 119.0336 84.0 129.000305 305.0 129.601593 47.0 153.702301 44.0 159.028503 82.0 161.044296 383.0 178.976303 59.0 261.834991 54.0 277.515015 48.0 296.734406 51.0 297.080688 45.0 309.063904 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335719 PEPMASS=731.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 570.3404 Da; putative annotation: N/A; putative formula: C30H50O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335719 SCANS=14180 59.012299 125.0 68.230103 34.0 71.012604 303.0 73.028099 91.0 74.598297 29.0 85.028 112.0 85.786102 26.0 89.023003 82.0 99.0075 46.0 101.023201 328.0 103.038498 68.0 112.276001 27.0 113.023201 199.0 125.564499 25.0 159.028595 73.0 159.482605 31.0 161.044495 275.0 162.031601 30.0 163.059906 53.0 167.978699 33.0 181.121796 27.0 218.176102 32.0 246.775696 30.0 261.155914 34.0 442.98349 31.0 539.322693 204.0 685.38031 999.0 713.378906 35.0 731.392212 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335720 PEPMASS=1076.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clovamide (delta mass: 718.1989 Da; putative annotation: N/A; putative formula: C32H40N4O9P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_RC10_01_2987:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335720 SCANS=14181 135.0457 455.0 136.0504 11.0 160.039902 77.0 161.0242 190.0 162.029297 19.0 178.051697 456.0 179.0383 53.0 196.062607 52.0 222.042496 389.0 223.048492 25.0 314.096893 15.0 315.114197 10.0 358.093506 999.0 359.096497 101.0 360.095612 20.0 555.15332 18.0 717.198914 57.0 718.204285 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335721 PEPMASS=1409.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Physodic acid (delta mass: 940.3929 Da; putative annotation: N/A; putative formula: C50H60N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3305:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335721 SCANS=14182 133.103302 11.0 247.096603 23.0 283.133789 42.0 285.117188 20.0 310.120911 24.0 324.135986 20.0 326.114288 13.0 327.124115 11.0 357.207092 32.0 381.206787 238.0 382.209412 26.0 383.187714 207.0 384.189087 20.0 425.197601 352.0 426.200409 43.0 469.188202 999.0 470.191711 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335722 PEPMASS=1133.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381212-01![6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 378.5942 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3182:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335722 SCANS=14183 99.756599 34.0 109.630699 15.0 130.770401 15.0 149.2659 23.0 151.003998 100.0 160.185501 39.0 164.014008 32.0 167.658798 20.0 178.997101 28.0 191.001404 26.0 243.027603 37.0 255.037399 168.0 271.023712 140.0 300.028412 999.0 301.028992 146.0 344.08551 31.0 355.036591 31.0 368.171509 29.0 432.104401 30.0 447.086914 30.0 587.43927 35.0 591.138977 31.0 608.777588 21.0 608.849182 16.0 608.947021 26.0 609.14563 134.0 610.132019 32.0 611.158386 21.0 611.376892 11.0 651.111023 26.0 694.253784 22.0 755.118896 30.0 755.177979 269.0 756.179504 163.0 758.199402 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335723 PEPMASS=991.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 40:6 (delta mass: 81.9982 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_12.74:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335723 SCANS=14184 241.013901 25.0 283.26239 32.0 327.238098 20.0 419.250488 23.0 581.317688 31.0 625.279724 12.0 773.5271 17.0 773.555603 17.0 885.544678 44.0 885.586792 25.0 909.555115 999.0 923.474976 18.0 991.41449 13.0 991.464172 15.0 991.523987 17.0 991.557983 34.0 991.635681 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335724 PEPMASS=417.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 48.0207 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335724 SCANS=14185 52.426399 105.0 56.894402 131.0 65.5811 137.0 65.6362 153.0 71.220497 116.0 73.189796 133.0 92.964104 136.0 94.570099 127.0 106.778702 139.0 115.829399 150.0 134.785995 161.0 146.291794 155.0 188.8741 145.0 201.055099 318.0 312.264404 157.0 339.086792 926.0 354.110901 999.0 369.134796 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335725 PEPMASS=1299.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380896-01_C32H42O14_ (delta mass: 650.2502 Da; putative annotation: N/A; putative formula: C36H30N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335725 SCANS=14186 101.061096 12.0 117.033798 50.0 119.049896 84.0 145.029007 999.0 146.032394 35.0 161.059692 21.0 163.039902 108.0 177.054901 16.0 187.039307 72.0 205.0504 114.0 349.095001 11.0 367.103912 124.0 368.106689 15.0 547.182922 42.0 649.251282 710.0 650.254517 162.0 651.257324 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335726 PEPMASS=503.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.0337 Da; putative annotation: N/A; putative formula: C11H16O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335726 SCANS=14187 55.019001 96.0 55.039299 21.0 56.112499 18.0 57.034599 52.0 58.0061 66.0 59.013901 885.0 61.775299 16.0 69.034599 83.0 71.009499 41.0 71.014 999.0 72.993202 54.0 73.029602 498.0 81.034897 35.0 83.014 167.0 85.029701 174.0 87.008797 106.0 89.024597 417.0 95.013901 91.0 97.029701 405.0 99.008904 35.0 101.024597 902.0 113.024597 239.0 115.0401 104.0 119.035202 200.0 125.024803 54.0 131.035599 37.0 134.133301 19.0 143.035202 167.0 154.625702 21.0 161.045593 722.0 169.371399 18.0 174.599304 18.0 179.050598 364.0 183.662903 19.0 185.914093 20.0 190.371094 17.0 213.685501 18.0 214.958603 45.0 221.046204 351.0 221.068802 33.0 263.040894 75.0 304.838287 31.0 323.058685 21.0 383.066193 240.0 503.089386 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335727 PEPMASS=321.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0536 Da; putative annotation: N/A; putative formula: C3H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E1:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335727 SCANS=14188 51.069302 134.0 58.150902 122.0 59.0131 233.0 62.507099 116.0 63.6502 131.0 64.333603 112.0 71.013298 497.0 73.028999 150.0 76.389099 153.0 85.029198 278.0 89.024101 162.0 101.024399 396.0 105.977402 155.0 113.024399 334.0 123.008797 379.0 138.032394 999.0 139.0401 649.0 161.045807 837.0 167.034302 172.0 179.6707 163.0 181.050598 189.0 192.487106 135.0 205.108704 438.0 285.841797 140.0 301.092712 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335728 PEPMASS=320.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 144.9999 Da; putative annotation: N/A; putative formula: C4H3NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335728 SCANS=14189 44.999599 285.0 57.032101 666.0 59.014599 666.0 61.990002 333.0 70.7957 285.0 71.018204 333.0 72.989403 666.0 85.029198 999.0 95.007103 666.0 101.021202 666.0 102.999901 285.0 113.022598 999.0 114.9748 285.0 131.039307 285.0 132.054794 285.0 143.987595 285.0 146.077805 285.0 156.985397 333.0 175.022507 285.0 193.041306 285.0 221.887604 285.0 224.015396 285.0 232.088394 285.0 257.931488 285.0 276.0401 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335729 PEPMASS=499.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RZM_BESC-845-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run676:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335729 SCANS=14190 71.013802 61.0 73.029404 33.0 75.008598 13.0 81.0345 43.0 83.013802 12.0 83.050201 470.0 83.0532 17.0 83.054497 13.0 85.029404 42.0 93.034599 114.0 101.024399 49.0 109.029503 116.0 111.045197 823.0 111.049599 22.0 111.052002 17.0 113.024498 63.0 121.029602 211.0 123.045197 842.0 123.050301 19.0 123.053299 18.0 127.0401 62.0 137.024506 206.0 147.915802 13.0 147.925598 11.0 155.035095 446.0 159.030197 13.0 161.045593 199.0 169.050507 16.0 187.061203 146.0 202.078796 127.0 202.095795 25.0 202.100693 20.0 267.087891 12.0 273.097992 22.0 285.098114 81.0 317.087891 103.0 423.129913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335730 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of b-Orcinolcarboxylic acid (delta mass: 76.0523 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2026_neg:scan:5171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335730 SCANS=14191 59.013302 69.0 69.034203 34.0 73.029198 36.0 85.029404 22.0 87.008698 19.0 93.0709 35.0 95.050102 148.0 101.024101 16.0 109.040497 21.0 109.065697 87.0 111.045303 27.0 116.928398 36.0 117.019096 14.0 125.097198 16.0 127.039902 29.0 137.0242 27.0 137.060699 999.0 139.112701 43.0 151.112503 20.0 153.055695 18.0 153.091995 20.0 157.087097 91.0 167.107697 568.0 169.123199 27.0 181.050598 226.0 183.102493 17.0 185.118103 20.0 189.113098 26.0 193.087006 29.0 195.065994 16.0 195.102707 24.0 195.139008 25.0 199.096695 15.0 211.097397 296.0 213.058594 140.0 213.0923 16.0 213.103104 16.0 213.113098 42.0 213.149597 47.0 229.107803 174.0 239.092606 23.0 239.129196 23.0 257.048401 115.0 257.065613 27.0 257.084808 260.0 257.102509 72.0 257.118195 55.0 257.139313 196.0 257.15451 38.0 257.175415 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335731 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 374.1211 Da; putative annotation: N/A; putative formula: C16H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096976_n:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335731 SCANS=14192 54.566898 99.0 55.174599 99.0 59.010101 90.0 59.012501 999.0 71.012299 513.0 73.027802 265.0 75.175697 104.0 85.028 183.0 89.023003 612.0 101.023102 415.0 103.038597 200.0 119.034203 147.0 125.023102 448.0 131.613495 129.0 163.060196 421.0 168.041794 262.0 234.0616 126.0 296.07019 164.0 299.058105 127.0 307.105591 202.0 315.50589 121.0 357.099213 342.0 537.168213 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335732 PEPMASS=303.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 111.9475 Da; putative annotation: N/A; putative formula: H2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335732 SCANS=14193 51.373001 54.0 59.013 91.0 61.530998 54.0 64.754501 58.0 64.852303 53.0 66.591599 56.0 67.630402 51.0 71.0131 64.0 71.649803 62.0 73.0289 88.0 77.309196 62.0 77.459801 52.0 79.1772 61.0 87.008301 225.0 87.596298 55.0 92.565498 55.0 93.034203 467.0 96.9599 105.0 99.0084 97.0 111.019897 126.0 111.045097 212.0 115.003799 81.0 116.563797 57.0 119.423203 77.0 126.735199 62.0 128.047607 62.0 133.014297 303.0 137.024307 831.0 142.040298 61.0 155.035095 144.0 167.002808 72.0 173.045502 268.0 175.6465 65.0 191.055893 999.0 192.059494 79.0 194.998199 137.0 196.976807 144.0 212.970703 65.0 238.987396 286.0 256.997711 963.0 260.040192 76.0 282.9245 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335733 PEPMASS=320.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 139.1359 Da; putative annotation: N/A; putative formula: C9H17N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335733 SCANS=14194 55.018002 27.0 57.033501 28.0 58.0051 19.0 59.012901 679.0 59.015202 11.0 59.015999 12.0 69.033699 14.0 71.0131 450.0 72.0448 35.0 72.992302 28.0 73.028702 79.0 81.033897 21.0 83.013298 45.0 84.021301 15.0 84.044899 12.0 85.028999 281.0 89.023903 274.0 97.029198 33.0 98.060799 48.0 101.024101 165.0 102.055702 21.0 109.029297 69.0 113.024399 11.0 114.055603 33.0 116.0718 21.0 119.034798 19.0 125.096901 13.0 127.040199 11.0 128.071793 18.0 140.071594 115.0 143.107605 732.0 156.139206 999.0 157.122894 17.0 171.139496 18.0 176.092804 20.0 180.139206 49.0 194.103195 460.0 198.149994 63.0 210.149506 36.0 214.181595 26.0 224.165497 18.0 228.160294 18.0 242.176102 142.0 254.177094 12.0 302.196808 62.0 320.207794 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335734 PEPMASS=1125.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 955.9724 Da; putative annotation: N/A; putative formula: C29H28N6O19S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC01:scan:22118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335734 SCANS=14195 151.041107 999.0 253.220306 313.0 333.652008 67.0 1078.915771 380.0 1078.994141 300.0 1079.015015 160.0 1079.020142 380.0 1124.024658 266.0 1124.951782 253.0 1124.999756 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335735 PEPMASS=237.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305181 Harman (delta mass: 55.9988 Da; putative annotation: N/A; putative formula: CN2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC18:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335735 SCANS=14196 165.044006 999.0 166.051804 711.0 181.078003 952.0 182.071304 711.0 182.686996 432.0 182.850296 72.0 193.994995 152.0 209.078796 965.0 209.0811 665.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335736 PEPMASS=761.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 586.2142 Da; putative annotation: N/A; putative formula: C24H46O8P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335736 SCANS=14197 51.762699 16.0 57.034801 25.0 59.014099 427.0 66.943604 16.0 69.034798 45.0 71.014099 606.0 71.019203 29.0 71.580803 16.0 72.993599 26.0 73.029701 115.0 81.034897 51.0 83.014099 76.0 85.0298 350.0 87.009003 406.0 94.098602 16.0 95.014397 31.0 97.0299 108.0 101.024902 123.0 103.040802 46.0 111.009003 25.0 113.024902 999.0 115.004501 71.0 115.040398 31.0 117.3946 16.0 125.024902 184.0 127.040199 37.0 131.0354 153.0 143.035706 131.0 151.733994 17.0 155.0354 144.0 157.015198 112.0 161.046906 20.0 173.046005 243.0 175.009506 11.0 175.025497 574.0 203.0569 167.0 215.056503 67.0 259.046997 39.0 356.327606 18.0 379.09491 26.0 489.767792 20.0 553.806519 22.0 557.178589 165.0 641.198486 53.0 719.234924 20.0 761.239929 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335737 PEPMASS=635.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335737 SCANS=14198 89.074303 26.0 97.423897 30.0 125.023399 118.0 137.186996 32.0 165.055603 63.0 169.013107 522.0 173.532806 106.0 173.552002 90.0 195.065796 29.0 211.024002 93.0 215.592102 27.0 241.0336 41.0 271.044891 395.0 272.050201 32.0 295.047089 30.0 300.998993 34.0 313.055206 243.0 314.500397 34.0 331.066498 98.0 341.692291 30.0 349.399414 29.0 391.216187 28.0 465.065613 125.0 483.076904 999.0 484.080811 85.0 635.0896 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335738 PEPMASS=931.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 466.1049 Da; putative annotation: N/A; putative formula: C20H22N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335738 SCANS=14199 108.022003 29.0 109.029602 25.0 123.044601 33.0 152.010498 168.0 153.017593 456.0 167.033401 330.0 195.025208 14.0 225.036804 12.0 297.061493 728.0 298.061798 23.0 421.109406 26.0 465.102295 999.0 466.106812 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335739 PEPMASS=270.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 95.0376 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335739 SCANS=14200 55.017601 15.0 57.033199 72.0 59.012501 337.0 67.0177 12.0 71.012497 176.0 72.991798 36.0 73.028099 25.0 75.007301 113.0 85.028099 397.0 87.007401 112.0 89.023003 84.0 94.028503 999.0 95.012398 114.0 99.007401 169.0 103.002296 27.0 111.007004 14.0 113.023102 309.0 113.031097 15.0 115.002197 40.0 117.017998 83.0 129.018097 43.0 157.013107 10.0 175.024597 46.0 270.062408 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335740 PEPMASS=575.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 88.0172 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335740 SCANS=14201 59.0135 28.0 60.992599 11.0 62.554298 10.0 71.013802 26.0 73.029297 29.0 76.828102 12.0 79.165199 11.0 83.013496 13.0 84.950996 23.0 87.008598 999.0 88.987999 206.0 89.0242 40.0 97.029297 27.0 101.024399 180.0 117.593803 10.0 119.034798 43.0 125.025101 12.0 143.035004 25.0 161.045303 106.0 163.060699 79.0 203.975296 11.0 205.052704 25.0 205.071793 397.0 247.082001 95.0 325.113892 58.0 354.696594 11.0 367.127411 50.0 409.135498 137.0 536.170105 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335741 PEPMASS=706.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 545.1957 Da; putative annotation: N/A; putative formula: C20H35NO16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335741 SCANS=14202 58.029499 12.0 59.013599 70.0 71.013702 121.0 73.029404 70.0 83.013802 81.0 85.029404 46.0 87.008499 19.0 89.0243 248.0 95.013802 35.0 97.029404 49.0 101.0243 239.0 113.024399 593.0 115.040001 19.0 119.034897 68.0 125.024101 12.0 131.034805 25.0 140.0354 53.0 142.050903 310.0 143.035095 64.0 149.0457 17.0 161.045395 411.0 179.056 999.0 202.072006 187.0 221.066406 52.0 263.076813 32.0 364.124115 11.0 382.134613 19.0 586.195984 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335742 PEPMASS=716.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 495.1505 Da; putative annotation: N/A; putative formula: C30H25NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:5719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335742 SCANS=14203 69.0345 67.0 71.050201 83.0 78.958504 11.0 86.687302 12.0 121.029404 54.0 133.745193 11.0 134.037399 11.0 138.920105 12.0 149.097504 33.0 152.995895 55.0 177.091995 98.0 220.989594 29.0 221.0634 18.0 221.081802 999.0 224.069702 14.0 255.233093 109.0 329.187012 13.0 403.424805 13.0 429.206604 20.0 434.092499 14.0 465.180603 121.0 466.180115 11.0 467.179688 56.0 480.312592 62.0 501.160706 32.0 503.153412 63.0 539.130005 93.0 621.055298 11.0 690.449219 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335743 PEPMASS=377.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305200 Harmol (delta mass: 180.0881 Da; putative annotation: N/A; putative formula: C5H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335743 SCANS=14204 58.584202 17.0 61.1007 20.0 62.348 17.0 68.948799 19.0 83.0242 21.0 93.456703 17.0 95.362297 17.0 102.837196 18.0 110.786301 20.0 122.0364 25.0 129.531906 20.0 140.920502 20.0 148.860992 19.0 151.684601 17.0 160.009094 21.0 165.055298 39.0 174.955307 16.0 177.148193 17.0 182.0578 265.0 195.065704 29.0 197.0811 999.0 217.128296 21.0 217.143005 28.0 249.686798 20.0 261.876892 21.0 284.891602 21.0 300.022491 25.0 303.50061 20.0 336.818207 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335744 PEPMASS=367.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 174.1041 Da; putative annotation: N/A; putative formula: C12H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335744 SCANS=14205 59.013599 156.0 71.013603 80.0 72.992996 139.0 75.0084 28.0 85.029404 213.0 89.0242 81.0 92.064598 17.0 95.013901 92.0 96.9599 167.0 99.008698 60.0 101.0242 28.0 103.003601 120.0 113.024399 650.0 115.003403 31.0 117.019302 35.0 117.969704 20.0 129.019302 46.0 131.034897 80.0 147.117798 604.0 157.013702 21.0 163.024796 23.0 174.217407 16.0 175.024597 120.0 191.107697 118.0 193.035202 684.0 287.148499 24.0 297.673889 19.0 305.111115 23.0 307.155212 30.0 367.118286 36.0 367.158813 999.0 367.211487 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335745 PEPMASS=412.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335745 SCANS=14206 53.2211 85.0 58.028599 101.0 59.0126 625.0 61.542702 69.0 63.173401 67.0 63.697701 64.0 67.522903 72.0 71.012604 504.0 73.028297 165.0 75.0075 101.0 78.6334 71.0 83.012703 351.0 85.028397 306.0 87.007599 146.0 89.0233 554.0 95.012497 95.0 100.039299 999.0 101.023201 685.0 112.0392 721.0 113.023201 416.0 119.033897 426.0 125.023697 100.0 127.039001 243.0 128.034195 221.0 130.050293 91.0 131.034393 126.0 136.039505 91.0 140.034302 120.0 142.049896 501.0 145.049606 125.0 156.065399 152.0 162.041595 108.0 163.060898 142.0 202.071899 330.0 205.071793 113.0 212.593002 84.0 218.068604 214.0 218.088196 951.0 220.081894 90.0 234.010605 85.0 234.098404 415.0 239.440201 73.0 246.431107 72.0 262.093597 320.0 301.707306 107.0 366.140594 734.0 368.798615 103.0 389.806885 76.0 412.14679 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335746 PEPMASS=1147.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 694.4556 Da; putative annotation: N/A; putative formula: C41H62N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335746 SCANS=14207 71.012398 81.0 75.007301 69.0 85.027901 264.0 92.740196 42.0 95.012299 64.0 99.007202 98.0 103.002296 78.0 108.164902 45.0 113.023003 354.0 113.059303 199.0 115.002296 63.0 115.5065 38.0 117.017998 59.0 139.703506 42.0 175.024094 93.0 195.102097 48.0 221.118805 68.0 245.859299 56.0 257.139008 60.0 276.078796 383.0 277.086609 999.0 278.090088 104.0 279.434387 48.0 291.102692 77.0 306.060089 47.0 325.185303 483.0 326.187714 170.0 348.070312 56.0 453.118988 576.0 454.122498 90.0 467.134796 191.0 499.433807 47.0 693.424377 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335747 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 44.0415 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335747 SCANS=14208 51.415798 100.0 53.686699 96.0 59.0131 660.0 60.130901 107.0 71.013199 400.0 74.497803 110.0 79.981697 109.0 83.421898 115.0 89.024101 999.0 89.881599 116.0 101.0242 223.0 108.045403 153.0 119.034897 187.0 130.440094 155.0 134.442703 114.0 135.117996 557.0 137.096695 173.0 142.337296 128.0 179.055801 844.0 179.107498 971.0 181.123093 173.0 223.133606 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335748 PEPMASS=420.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304749 Sinomenine (delta mass: 92.0108 Da; putative annotation: N/A; putative formula: C2H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335748 SCANS=14209 97.863197 13.0 105.463402 16.0 105.6399 17.0 121.028099 17.0 122.036102 125.0 126.189598 13.0 147.043793 16.0 150.916901 16.0 173.543793 271.0 185.423203 14.0 191.094299 29.0 206.116302 32.0 241.048401 18.0 255.065094 174.0 256.071411 24.0 313.130493 259.0 314.136108 23.0 328.153992 999.0 329.157104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335749 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.1154 Da; putative annotation: N/A; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E2:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335749 SCANS=14210 54.489201 70.0 55.577301 79.0 62.441002 78.0 62.445301 70.0 64.179398 69.0 74.759903 93.0 90.871696 85.0 133.727707 105.0 137.024796 193.0 138.032394 137.0 153.019608 108.0 153.055298 157.0 164.350296 99.0 166.998306 107.0 168.042404 496.0 175.691895 84.0 181.014297 259.0 181.050003 96.0 182.0224 398.0 183.031006 102.0 183.066193 984.0 196.038101 187.0 197.045197 999.0 220.3013 102.0 235.036804 88.0 261.618591 117.0 341.088287 414.0 525.157593 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335750 PEPMASS=422.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 261.0508 Da; putative annotation: N/A; putative formula: C11H11N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335750 SCANS=14211 55.017399 43.0 59.012402 357.0 60.015598 55.0 71.012398 999.0 72.015602 171.0 73.028 497.0 74.031303 79.0 83.012398 123.0 85.028099 357.0 86.031403 70.0 87.007301 50.0 89.023003 384.0 90.026199 70.0 93.033096 119.0 94.0364 52.0 95.012299 70.0 97.027901 122.0 98.031303 33.0 99.007301 234.0 100.010498 65.0 101.023003 797.0 102.026199 224.0 113.023102 492.0 114.026497 168.0 121.028503 39.0 125.023102 97.0 126.026398 58.0 131.033707 57.0 143.033798 49.0 159.029205 102.0 160.032593 43.0 161.044495 453.0 162.048004 206.0 163.002808 43.0 165.018097 212.0 166.021805 148.0 189.054901 50.0 231.065506 62.0 232.069 67.0 233.066299 94.0 234.070007 64.0 289.16629 169.0 290.168915 458.0 299.055511 258.0 300.059113 570.0 300.093506 34.0 327.05191 102.0 328.054108 360.0 422.095886 62.0 422.21109 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335751 PEPMASS=639.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335751 SCANS=14212 56.525799 15.0 64.7239 17.0 79.013901 16.0 86.1688 19.0 104.831596 16.0 111.806503 19.0 127.086403 36.0 140.070297 47.0 174.954895 19.0 180.139008 21.0 223.144699 151.0 227.138306 24.0 242.119003 73.0 243.134506 304.0 259.144714 25.0 276.171112 59.0 283.201599 22.0 299.443512 24.0 310.214294 192.0 328.223999 176.0 329.183502 22.0 334.345306 18.0 341.355713 21.0 347.198792 45.0 365.279388 20.0 510.935608 24.0 531.578613 21.0 571.34967 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335752 PEPMASS=535.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 372.254 Da; putative annotation: N/A; putative formula: C19H37N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_1_NEG:scan:5587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335752 SCANS=14213 52.057598 26.0 59.014099 704.0 66.896301 22.0 69.034698 24.0 70.287399 22.0 71.014297 213.0 71.212799 23.0 72.9935 34.0 73.0298 490.0 76.429497 22.0 78.919403 43.0 80.917397 68.0 81.0354 35.0 83.051201 34.0 85.029999 186.0 87.009102 260.0 87.045601 220.0 89.024803 197.0 97.0299 24.0 99.046097 32.0 101.024902 255.0 101.031998 27.0 103.040604 278.0 109.0299 42.0 111.238297 21.0 115.040703 886.0 115.0513 34.0 119.035797 91.0 127.040703 248.0 131.035706 778.0 143.035797 976.0 145.051498 380.0 148.305496 26.0 163.062103 426.0 172.824097 24.0 205.054306 18.0 205.072693 999.0 205.097504 36.0 225.186996 617.0 247.085999 37.0 279.980408 22.0 535.134827 23.0 535.314514 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335753 PEPMASS=341.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 172.0372 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:12022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335753 SCANS=14214 61.9869 373.0 63.022499 115.0 65.001801 121.0 69.945999 21.0 71.012199 22.0 71.839798 18.0 75.257698 20.0 83.012299 137.0 92.175201 64.0 92.180603 38.0 101.510498 22.0 106.118896 23.0 107.012604 291.0 115.813301 20.0 116.976097 74.0 117.226799 22.0 119.945602 98.0 125.023201 64.0 132.768906 24.0 146.9646 132.0 151.002502 999.0 151.012497 19.0 152.006195 72.0 160.966202 69.0 169.012802 141.0 178.997604 29.0 179.033707 69.0 194.632507 24.0 203.918503 33.0 204.956299 65.0 271.908508 38.0 291.889191 28.0 313.056793 55.0 341.051208 769.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335754 PEPMASS=903.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3.beta.,8.xi.,9.xi.,14.xi.,16.beta.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide (delta mass: 46.0291 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8423:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335754 SCANS=14215 71.012901 29.0 85.028297 49.0 90.028603 16.0 97.025002 16.0 99.013603 12.0 101.022102 142.0 109.025299 14.0 111.042099 16.0 113.023201 185.0 119.031898 70.0 125.024902 82.0 141.018799 10.0 143.033295 77.0 145.053696 26.0 159.029205 76.0 161.043503 379.0 162.042496 16.0 179.053696 98.0 179.102203 15.0 221.064606 96.0 231.031494 14.0 233.060104 14.0 245.065201 55.0 263.077515 109.0 323.095306 142.0 324.097595 11.0 371.222595 25.0 389.235992 107.0 397.083588 17.0 409.144287 47.0 441.003693 12.0 533.308228 206.0 695.36731 267.0 696.372925 28.0 857.418518 999.0 858.42218 217.0 903.413818 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335755 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F5:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335755 SCANS=14216 53.243801 65.0 53.735199 51.0 56.6367 61.0 59.0131 181.0 71.013298 164.0 72.197304 67.0 78.476799 75.0 84.8498 67.0 85.029099 94.0 85.771004 71.0 88.810898 70.0 89.024101 403.0 96.067398 69.0 113.024498 107.0 121.029701 999.0 123.009003 175.0 138.032394 344.0 177.053894 79.0 223.151703 84.0 223.173996 75.0 224.329407 71.0 301.164886 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335756 PEPMASS=305.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0587 Da; putative annotation: N/A; putative formula: C3H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335756 SCANS=14217 56.802299 68.0 56.861301 78.0 57.033901 100.0 58.533798 65.0 59.013199 185.0 71.013397 700.0 73.0289 266.0 77.966003 78.0 79.208298 100.0 85.029503 215.0 95.013496 90.0 101.024399 410.0 108.021599 365.0 113.024803 318.0 123.045097 999.0 125.024399 294.0 137.0242 192.0 156.193604 85.0 161.045502 692.0 167.809204 92.0 181.828598 80.0 232.602005 96.0 265.999786 112.0 291.575287 108.0 304.308594 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335757 PEPMASS=989.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1047 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:14497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335757 SCANS=14218 71.014 226.0 89.0243 198.0 98.075302 189.0 101.024696 470.0 105.564003 160.0 118.454903 178.0 161.045807 999.0 179.056198 416.0 221.0672 458.0 341.109589 701.0 383.120514 492.0 425.126312 225.0 503.153503 260.0 545.174622 493.0 665.224976 226.0 707.212219 446.0 869.2771 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335758 PEPMASS=600.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ipecoside (delta mass: 35.9854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335758 SCANS=14219 127.043701 253.0 135.043701 143.0 162.058197 65.0 230.078201 114.0 237.093796 159.0 238.078003 134.0 300.089294 169.0 300.124207 221.0 402.149109 212.0 564.206787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335759 PEPMASS=737.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Gly-Phe (delta mass: 369.152 Da; putative annotation: N/A; putative formula: C28H19N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_GE9_01_8334:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335759 SCANS=14220 106.723198 27.0 119.049301 48.0 141.059998 71.0 147.0466 150.0 164.072098 604.0 164.106598 56.0 177.106094 90.0 179.053207 47.0 181.830399 27.0 189.990601 41.0 202.078201 25.0 203.084198 135.0 217.137604 27.0 220.110306 362.0 225.089996 40.0 233.113998 27.0 245.133102 111.0 247.073593 35.0 257.15979 36.0 264.942688 30.0 276.132111 26.0 281.111206 37.0 301.145813 59.0 324.172302 338.0 360.003113 29.0 365.446289 13.0 368.160095 999.0 368.229889 41.0 368.976288 26.0 369.167389 59.0 389.114105 22.0 390.145294 34.0 476.224396 17.0 503.235413 24.0 538.327515 19.0 622.278015 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335760 PEPMASS=328.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 149.0471 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335760 SCANS=14221 91.017601 24.0 97.0644 12.0 106.028503 20.0 107.036301 124.0 108.020302 25.0 108.044296 21.0 117.033203 17.0 121.028198 12.0 123.0439 23.0 125.096001 13.0 132.044205 62.0 133.028198 82.0 134.023407 338.0 134.035797 103.0 135.0439 16.0 137.0233 14.0 144.101593 26.0 145.028107 11.0 147.031296 64.0 148.039001 60.0 149.059601 18.0 157.085602 14.0 158.089401 17.0 159.031494 49.0 160.015701 35.0 160.0392 430.0 161.0233 545.0 162.031006 21.0 175.039001 70.0 178.013702 50.0 211.039902 20.0 225.054993 33.0 226.064102 38.0 227.058594 43.0 230.139603 17.0 239.058594 12.0 240.066299 134.0 241.0737 79.0 242.082306 22.0 251.058502 72.0 252.0672 14.0 256.09729 45.0 266.081696 15.0 268.061615 976.0 269.069489 152.0 284.092896 999.0 284.225494 14.0 285.207397 25.0 328.082794 573.0 328.218414 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335761 PEPMASS=1077.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 736.431 Da; putative annotation: N/A; putative formula: C43H56N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335761 SCANS=14222 83.012604 39.0 85.028397 148.0 85.092903 31.0 87.007698 36.0 89.0233 306.0 95.013 74.0 96.2939 32.0 99.007896 33.0 101.023499 211.0 101.720703 34.0 113.023399 427.0 114.026802 80.0 116.928101 51.0 119.033997 61.0 125.0233 82.0 125.384399 36.0 131.033707 39.0 142.026199 116.0 143.033707 116.0 161.044495 101.0 179.055603 33.0 303.138489 77.0 457.333191 331.0 458.336395 325.0 459.34021 232.0 554.34668 37.0 555.36377 47.0 583.36438 48.0 584.368774 123.0 585.375671 124.0 601.375427 160.0 602.381897 200.0 603.381104 288.0 620.391113 66.0 621.394226 57.0 733.40863 80.0 734.417419 198.0 735.425476 348.0 751.426086 63.0 752.42572 130.0 753.432373 285.0 763.429382 55.0 764.434387 81.0 765.430908 161.0 783.449585 37.0 879.498474 33.0 913.480225 105.0 914.477783 264.0 915.486572 999.0 1077.539917 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335762 PEPMASS=837.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 658.304 Da; putative annotation: N/A; putative formula: C41H42N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335762 SCANS=14223 52.1408 238.0 54.176701 265.0 59.013 943.0 71.013199 691.0 84.744202 289.0 85.029297 349.0 89.024002 999.0 101.024002 540.0 129.605804 278.0 161.045807 397.0 179.056396 387.0 221.066696 315.0 264.937408 312.0 390.125214 312.0 662.247925 445.0 777.327209 885.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335763 PEPMASS=943.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 764.297 Da; putative annotation: N/A; putative formula: C34H49N6O10PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335763 SCANS=14224 53.817402 24.0 57.446602 28.0 59.012402 271.0 71.012299 380.0 73.028099 617.0 78.957603 48.0 83.012299 175.0 85.028 56.0 87.007401 38.0 89.022903 461.0 95.012398 47.0 96.251404 28.0 96.958504 191.0 96.968002 260.0 97.027901 279.0 99.0075 66.0 101.023003 999.0 105.224899 32.0 107.032799 39.0 113.022797 217.0 115.038902 45.0 117.054298 57.0 119.033501 197.0 125.023102 126.0 131.0336 61.0 143.033905 156.0 145.049194 76.0 159.065994 38.0 161.044403 805.0 168.735001 36.0 172.198395 32.0 179.055405 350.0 201.076706 166.0 219.087204 126.0 221.066299 322.0 226.918106 38.0 263.076202 62.0 279.109894 92.0 321.119995 106.0 383.120697 80.0 441.162109 291.0 483.170898 73.0 500.680908 38.0 541.212891 47.0 601.12677 41.0 603.213806 126.0 707.135498 39.0 737.208801 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335764 PEPMASS=885.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 673.0827 Da; putative annotation: N/A; putative formula: C32H23N3O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335764 SCANS=14225 79.957703 999.0 80.965599 250.0 89.959099 110.0 91.973602 543.0 110.943604 135.0 182.363998 132.0 187.550507 152.0 212.002899 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335765 PEPMASS=478.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 268.0836 Da; putative annotation: N/A; putative formula: C9H13N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335765 SCANS=14226 61.9869 69.0 61.989899 241.0 91.058701 63.0 94.029099 85.0 123.035202 218.0 128.018906 99.0 139.022293 103.0 192.101196 999.0 201.027893 124.0 210.010406 190.0 210.113007 507.0 234.1129 635.0 254.060303 348.0 305.109985 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335766 PEPMASS=653.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOATE"" (delta mass: 500.1163 Da; putative annotation: N/A; putative formula: C27H24N4S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335766 SCANS=14227 57.034 224.0 59.013199 11.0 67.018402 145.0 68.997704 31.0 71.013397 219.0 83.013397 15.0 85.029198 133.0 99.008797 15.0 108.021896 64.0 109.029503 565.0 119.050201 50.0 123.045502 20.0 123.485397 12.0 129.019394 999.0 147.0298 30.0 151.040497 25.0 152.011398 137.0 153.019394 620.0 163.040604 16.0 191.019806 445.0 297.061615 35.0 315.072296 832.0 461.109314 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335767 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer3_plasma_1h_NEG:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335767 SCANS=14228 64.484299 79.0 64.484703 81.0 109.907303 78.0 109.908203 172.0 109.909103 235.0 109.910004 218.0 109.910797 135.0 143.048294 74.0 143.049606 114.0 143.050903 116.0 143.0522 75.0 157.061798 74.0 157.063293 182.0 157.064804 277.0 157.066299 291.0 157.067795 212.0 157.069305 95.0 159.077896 111.0 159.079407 237.0 159.080902 327.0 159.082397 315.0 159.083893 209.0 159.085403 88.0 168.905396 81.0 168.907104 78.0 183.077393 147.0 183.0793 295.0 183.0811 373.0 183.082993 323.0 183.0849 182.0 183.099899 82.0 183.1017 108.0 183.103607 96.0 185.053802 87.0 185.055695 325.0 185.057602 702.0 185.059494 999.0 185.061401 995.0 185.063293 689.0 185.065201 302.0 197.806793 91.0 197.808899 246.0 197.811005 418.0 197.813095 483.0 197.815201 387.0 197.817307 198.0 227.066299 78.0 227.068893 131.0 227.071503 141.0 227.074097 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335768 PEPMASS=1710.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 874.4774 Da; putative annotation: N/A; putative formula: C38H62N14O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:10792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335768 SCANS=14229 152.994003 99.0 208.881393 10.0 222.998199 95.0 241.008896 336.0 255.201904 12.0 255.229797 354.0 259.019012 26.0 281.245087 551.0 281.277313 16.0 282.042786 10.0 297.034912 67.0 315.045288 23.0 391.22049 18.0 417.236206 211.0 435.246613 16.0 553.270203 44.0 579.28772 193.0 597.297913 32.0 835.525208 999.0 998.561096 13.0 1508.297119 12.0 1635.604858 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335769 PEPMASS=219.852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 77.8548 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ105:scan:24376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335769 SCANS=14230 52.874699 368.0 52.875099 454.0 52.875599 377.0 56.9641 360.0 56.9646 451.0 56.965099 388.0 56.965599 215.0 62.099602 369.0 62.100201 468.0 62.1008 412.0 62.101299 236.0 88.490601 229.0 88.4916 382.0 88.492599 441.0 88.493599 388.0 88.494598 268.0 97.268303 239.0 97.269402 407.0 97.270599 486.0 97.271698 425.0 97.272903 262.0 113.176697 247.0 113.178101 383.0 113.179604 451.0 113.181 418.0 113.182503 298.0 122.910301 397.0 122.912003 505.0 122.913597 446.0 122.915199 266.0 141.983597 308.0 141.985596 460.0 141.987701 502.0 141.9897 404.0 141.991699 226.0 155.889801 229.0 155.892105 440.0 155.894501 545.0 155.896805 453.0 155.899094 236.0 175.855804 316.0 175.858597 696.0 175.861404 999.0 175.864197 998.0 175.867004 705.0 175.869797 338.0 194.343002 376.0 194.346298 483.0 194.349594 428.0 194.352798 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335770 PEPMASS=327.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 166.136 Da; putative annotation: N/A; putative formula: C11H18O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335770 SCANS=14231 55.018002 77.0 56.735199 34.0 57.033901 69.0 59.0131 457.0 62.543098 35.0 65.739098 33.0 71.013199 557.0 73.0289 245.0 83.013199 99.0 83.994698 40.0 85.028999 303.0 87.044998 38.0 89.024101 179.0 91.918999 42.0 95.013397 45.0 99.0084 55.0 101.0242 716.0 113.024399 334.0 113.164101 38.0 119.035103 54.0 140.752502 41.0 159.029999 78.0 161.045898 244.0 164.273193 37.0 165.091904 999.0 201.413696 45.0 224.807404 44.0 285.292603 54.0 307.17749 217.0 309.110413 44.0 327.146606 563.0 327.181793 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335771 PEPMASS=824.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-20:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icos-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_2:scan:6749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335771 SCANS=14232 100.933098 39.0 138.881104 10.0 140.013 12.0 158.975403 60.0 173.423401 18.0 202.078796 141.0 255.2323 22.0 281.24881 134.0 309.280212 881.0 309.322113 17.0 311.294891 24.0 337.31189 670.0 360.724396 13.0 385.112701 14.0 398.305389 16.0 418.275208 29.0 436.28421 63.0 446.302887 23.0 464.315399 77.0 671.190674 15.0 756.591675 999.0 757.5979 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335772 PEPMASS=459.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 264.2633 Da; putative annotation: N/A; putative formula: C16H32N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B8_Apple_Apple1:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335772 SCANS=14233 52.848301 18.0 57.033699 84.0 59.013 102.0 64.117798 19.0 65.316299 20.0 71.013298 323.0 72.992302 42.0 75.008301 650.0 85.029404 125.0 87.008003 95.0 92.995499 22.0 95.050102 126.0 97.029198 29.0 99.009003 209.0 108.991402 27.0 109.065903 25.0 109.6157 20.0 115.040802 28.0 119.4347 22.0 125.060997 22.0 129.019608 395.0 146.342804 21.0 146.546204 22.0 159.029602 43.0 161.738297 22.0 177.0401 291.0 186.279694 20.0 186.930206 39.0 195.052094 31.0 243.026703 25.0 255.233704 33.0 258.233887 23.0 270.000885 23.0 274.992798 28.0 281.247589 719.0 314.991699 25.0 327.292999 28.0 355.300812 113.0 371.329407 826.0 398.990509 46.0 415.319305 487.0 459.306213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335773 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 166.0996 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335773 SCANS=14234 57.0336 261.0 59.012901 438.0 71.012703 205.0 71.049301 114.0 72.991997 589.0 73.028397 295.0 75.007698 286.0 79.9562 147.0 80.963799 185.0 81.033401 157.0 85.028297 255.0 87.007797 637.0 87.043999 191.0 89.0233 195.0 95.049301 144.0 97.028397 272.0 99.044098 131.0 101.023201 183.0 107.049004 149.0 109.064598 123.0 111.0439 139.0 113.023499 211.0 121.065002 159.0 123.0439 228.0 123.080597 132.0 125.059601 207.0 137.059601 221.0 139.0755 157.0 149.0961 192.0 151.075607 200.0 153.054596 201.0 159.080597 136.0 163.040497 120.0 163.075195 170.0 165.091507 206.0 167.069901 144.0 177.091599 246.0 195.064102 138.0 195.101501 175.0 221.081604 192.0 225.667999 191.0 235.097702 158.0 253.108307 159.0 297.0961 145.0 297.132111 115.0 315.140411 135.0 341.087097 234.0 341.125702 215.0 359.089111 825.0 359.137695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335774 PEPMASS=452.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 196.1792 Da; putative annotation: N/A; putative formula: C9H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_61:scan:35209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335774 SCANS=14235 152.989197 543.0 255.226105 400.0 255.226105 686.0 255.226105 999.0 255.228607 296.0 255.233704 308.0 255.233704 656.0 256.099915 300.0 256.232208 439.0 256.359406 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335775 PEPMASS=669.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 490.3673 Da; putative annotation: N/A; putative formula: C31H46N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098469_n:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335775 SCANS=14236 50.303902 158.0 57.397499 161.0 59.012402 790.0 61.656601 170.0 61.8144 178.0 64.712997 166.0 65.861298 181.0 71.012497 398.0 72.264503 154.0 74.571999 198.0 76.084801 164.0 79.276001 180.0 88.5047 184.0 89.022903 999.0 92.727997 160.0 94.992104 176.0 101.023102 437.0 119.033699 375.0 120.494598 208.0 125.0961 234.0 161.044601 191.0 179.055298 510.0 181.542999 210.0 187.097107 236.0 201.323395 190.0 406.976013 213.0 584.850525 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335776 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335776 SCANS=14237 56.987099 37.0 57.033298 43.0 59.012501 71.0 65.0382 48.0 67.017601 413.0 68.996803 552.0 70.610603 95.0 78.009804 60.0 85.027802 45.0 93.033203 455.0 95.048798 48.0 96.3871 39.0 96.778503 40.0 99.007401 155.0 101.022903 131.0 104.485298 38.0 107.048302 99.0 108.019997 124.0 109.028198 46.0 115.568001 38.0 116.104897 37.0 121.028 359.0 122.0354 122.0 123.043297 179.0 127.038597 577.0 135.0439 54.0 136.014404 48.0 137.022903 300.0 150.030701 55.0 151.038895 207.0 151.049194 42.0 151.074997 171.0 153.054199 534.0 161.0215 44.0 162.030807 187.0 165.017807 143.0 177.054703 97.0 180.041794 331.0 195.028503 57.0 195.065201 999.0 195.080795 31.0 208.793106 41.0 209.009399 49.0 221.044006 112.0 221.063705 43.0 239.018707 150.0 239.054703 574.0 239.0923 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335777 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335777 SCANS=14238 57.033199 124.0 59.0098 62.0 59.0126 842.0 69.033401 209.0 71.012604 272.0 71.048897 363.0 72.991798 66.0 73.028198 160.0 75.007301 64.0 79.956001 68.0 80.963898 78.0 81.033203 75.0 83.012703 52.0 83.048897 388.0 85.028297 175.0 87.0439 67.0 93.033501 87.0 95.049004 277.0 97.028397 577.0 97.064796 230.0 99.007599 230.0 101.059898 66.0 111.043999 81.0 113.0597 127.0 115.038696 663.0 123.0439 154.0 125.0233 45.0 125.059402 463.0 127.0392 65.0 129.054306 91.0 137.059402 64.0 141.018097 54.0 141.054504 194.0 143.069702 76.0 151.038696 128.0 155.069794 68.0 167.033905 71.0 169.0495 685.0 183.101105 62.0 185.044098 54.0 187.060501 303.0 199.060593 171.0 229.071793 49.0 243.050598 100.0 243.122894 63.0 261.007385 68.0 261.042206 123.0 261.069214 64.0 261.098297 595.0 261.134613 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335778 PEPMASS=577.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 402.3529 Da; putative annotation: N/A; putative formula: C26H47N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC97:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335778 SCANS=14239 50.623901 43.0 59.012199 113.0 61.986801 216.0 71.012199 74.0 71.525299 53.0 74.498703 48.0 75.007401 246.0 85.027901 335.0 85.546303 49.0 85.803596 52.0 91.902199 58.0 95.012001 92.0 99.007202 123.0 112.984299 274.0 113.022903 699.0 135.043793 310.0 195.047607 123.0 196.055298 81.0 236.123901 126.0 277.162994 130.0 386.317413 69.0 401.342987 228.0 577.375427 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335779 PEPMASS=487.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 144.0205 Da; putative annotation: N/A; putative formula: C3H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335779 SCANS=14240 59.012501 346.0 61.9869 37.0 71.012398 321.0 72.991501 68.0 73.028 155.0 75.007103 33.0 85.028 65.0 87.007202 30.0 88.986504 69.0 89.023003 883.0 91.802696 46.0 96.958397 80.0 101.023003 283.0 103.038399 42.0 109.027496 32.0 113.022797 135.0 116.070198 50.0 117.032898 52.0 119.0336 204.0 121.028397 40.0 128.033905 31.0 131.033707 113.0 133.027802 35.0 134.035995 459.0 135.0439 150.0 148.051193 36.0 149.059494 115.0 160.015106 142.0 161.023193 259.0 173.059799 68.0 175.038895 544.0 176.046707 260.0 178.026001 60.0 179.0336 33.0 191.054703 74.0 191.070297 569.0 192.041901 47.0 193.031601 39.0 193.049698 999.0 193.085007 35.0 207.065308 213.0 217.049896 58.0 220.037003 68.0 235.060501 976.0 265.070801 107.0 295.081696 132.0 311.097809 625.0 383.096008 52.0 397.114105 51.0 487.14209 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335780 PEPMASS=581.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 402.1315 Da; putative annotation: N/A; putative formula: C21H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335780 SCANS=14241 91.797302 12.0 109.028198 42.0 117.033096 19.0 121.028 14.0 133.028198 45.0 134.036102 73.0 135.0439 885.0 136.047104 23.0 137.023193 51.0 139.039001 14.0 149.023605 12.0 149.059296 12.0 151.038895 15.0 161.0233 127.0 175.039307 11.0 178.026306 22.0 179.033997 999.0 180.037506 30.0 192.041901 66.0 193.049698 922.0 194.053101 30.0 207.065598 82.0 233.080505 10.0 253.071396 33.0 254.057297 17.0 267.065399 13.0 269.081299 39.0 311.055389 14.0 373.092987 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335781 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:220429_DOM_Interlab_Study_neg_M_2:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335781 SCANS=14242 57.034401 103.0 59.013699 220.0 69.034401 37.0 71.013603 153.0 72.992897 76.0 73.029297 123.0 75.008598 72.0 79.957298 42.0 80.964996 77.0 81.0345 29.0 83.013702 29.0 85.029297 205.0 87.008598 999.0 89.0243 58.0 95.013702 27.0 97.029297 78.0 99.008499 49.0 99.045097 25.0 101.0242 105.0 104.929001 36.0 111.044899 38.0 113.0242 106.0 115.040001 26.0 117.019402 32.0 124.016502 44.0 125.0243 43.0 127.039803 36.0 129.019196 209.0 131.034897 36.0 139.040298 32.0 141.056107 28.0 145.051102 26.0 147.297501 33.0 147.305695 68.0 147.314697 56.0 147.322495 40.0 157.050598 26.0 162.893402 127.0 171.029907 144.0 175.087494 68.0 175.123795 30.0 217.029907 26.0 217.071503 55.0 218.986298 32.0 219.077103 38.0 219.114105 32.0 242.986206 100.0 263.022491 35.0 263.036194 42.0 263.076996 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335782 PEPMASS=927.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 602.3224 Da; putative annotation: N/A; putative formula: C34H46N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335782 SCANS=14243 96.959702 64.0 197.028503 65.0 198.0345 16.0 230.025406 13.0 309.172485 184.0 310.179291 26.0 311.170105 16.0 325.186401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335783 PEPMASS=347.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxohexanedioic acid (delta mass: 188.0688 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335783 SCANS=14244 51.277599 13.0 53.131001 12.0 53.1464 11.0 54.3381 13.0 61.969299 13.0 62.795898 14.0 65.602203 13.0 68.114601 15.0 71.804497 12.0 80.156097 16.0 86.3265 14.0 87.008301 14.0 87.044701 29.0 97.0289 38.0 110.898399 17.0 115.039803 351.0 128.718704 12.0 159.029602 999.0 171.772995 13.0 173.266998 15.0 173.460999 39.0 187.060593 15.0 196.644806 13.0 196.985397 16.0 199.039902 20.0 227.034607 43.0 228.589401 14.0 234.174393 14.0 242.0578 36.0 253.050003 20.0 255.0298 30.0 262.871094 13.0 270.053101 184.0 273.076111 15.0 285.076599 128.0 299.153992 14.0 299.173187 17.0 303.088287 25.0 329.065887 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335784 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_85NEG:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335784 SCANS=14245 54.2342 14.0 60.932301 16.0 61.172501 16.0 63.7686 14.0 64.703903 14.0 67.769897 16.0 69.436798 14.0 71.014198 94.0 73.0298 32.0 81.429298 15.0 83.014099 17.0 87.0093 30.0 89.0224 16.0 89.025101 179.0 92.928703 112.0 94.925598 62.0 96.960602 23.0 101.0252 172.0 103.715202 15.0 113.025299 115.0 119.035896 99.0 128.5401 20.0 129.176407 17.0 129.624802 17.0 131.035904 23.0 134.886093 16.0 138.918304 15.0 143.035797 56.0 160.844193 72.0 161.046997 162.0 162.8405 41.0 175.095596 17.0 179.057602 169.0 183.987396 16.0 217.031693 171.0 221.068497 49.0 267.074493 14.0 302.348694 17.0 314.149994 18.0 341.112091 972.0 343.11499 95.0 354.04129 16.0 379.086212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335785 PEPMASS=641.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 462.3713 Da; putative annotation: N/A; putative formula: C22H50N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097033_n:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335785 SCANS=14246 53.059601 84.0 57.7201 96.0 58.9188 110.0 59.012402 997.0 60.4384 94.0 63.925598 95.0 65.207497 111.0 66.0233 97.0 71.012398 556.0 89.022903 999.0 94.9319 122.0 101.022903 592.0 112.9842 284.0 113.023003 253.0 117.073196 117.0 119.033501 473.0 121.028397 224.0 125.095497 197.0 161.044601 216.0 164.926498 150.0 171.101898 186.0 179.055405 149.0 297.245911 162.0 313.239807 141.0 330.0448 135.0 361.315613 155.0 417.37851 133.0 458.847595 129.0 459.190186 122.0 461.364594 187.0 641.429382 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335786 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0366 Da; putative annotation: ()-Mandelic Acid - 40.0 eV; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335786 SCANS=14247 55.706501 44.0 57.238602 52.0 58.005402 55.0 59.013199 178.0 62.319099 50.0 71.013397 608.0 73.028999 121.0 85.029198 155.0 86.366898 52.0 86.727303 50.0 88.326202 49.0 89.024101 199.0 97.822098 65.0 101.0243 271.0 107.050201 999.0 107.665604 54.0 108.022003 131.0 113.0243 205.0 119.034897 64.0 151.0401 793.0 151.060593 90.0 161.045395 187.0 179.055603 64.0 197.610397 56.0 313.115906 129.0 313.162689 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335787 PEPMASS=313.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 134.0584 Da; putative annotation: L-ARABITOL; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:12096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335787 SCANS=14248 59.013901 990.0 71.014297 353.0 87.428001 149.0 89.024498 999.0 101.024902 296.0 101.340103 159.0 119.035698 329.0 145.062805 632.0 146.047501 150.0 164.440002 119.0 179.056702 501.0 214.396393 141.0 214.833206 182.0 309.536987 119.0 312.997101 176.0 313.112915 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335788 PEPMASS=965.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 786.3683 Da; putative annotation: Rebaudioside B; putative formula: C38H58O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335788 SCANS=14249 71.013199 134.0 89.023399 134.0 101.023804 206.0 113.023804 142.0 119.034401 43.0 123.485298 36.0 127.059898 35.0 128.109604 34.0 137.992599 40.0 143.034302 73.0 154.839005 33.0 159.029205 35.0 161.045105 123.0 168.8936 36.0 176.987305 35.0 201.814697 33.0 209.112198 39.0 221.187897 41.0 224.639297 51.0 251.6698 43.0 256.204987 41.0 297.206512 37.0 303.367889 75.0 317.211792 77.0 331.227997 53.0 383.149414 42.0 413.234802 64.0 463.979187 40.0 479.266296 93.0 521.276184 120.0 626.64447 40.0 627.284973 42.0 641.321594 124.0 683.326111 253.0 701.399109 37.0 701.468872 44.0 755.837585 47.0 803.366211 930.0 845.378723 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335789 PEPMASS=331.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 152.0946 Da; putative annotation: 5-Ethyl-5-(propan-2-yl)imidazolidine-2,4-dione; putative formula: C8H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335789 SCANS=14250 51.832001 101.0 51.863098 90.0 53.055401 85.0 59.012901 348.0 61.987301 220.0 65.6511 92.0 71.012802 466.0 83.782898 89.0 85.028603 132.0 87.007698 118.0 89.023499 252.0 101.023102 95.0 101.446404 88.0 101.706497 116.0 107.231499 99.0 128.034302 153.0 130.086395 95.0 141.690201 104.0 169.097305 999.0 173.925995 103.0 194.971603 104.0 195.113495 233.0 241.120102 103.0 243.054703 114.0 259.107513 148.0 285.110504 444.0 287.100189 116.0 331.090515 132.0 331.133087 158.0 331.178497 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335790 PEPMASS=437.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eupatorin-5-methylether CollisionEnergy:205060 (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_95_Top10_posneg:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335790 SCANS=14251 132.020905 113.0 132.021606 151.0 132.0224 123.0 132.023102 73.0 136.9879 65.0 169.029297 71.0 169.030396 69.0 241.011993 73.0 241.013794 116.0 241.015594 121.0 241.017303 80.0 269.005188 98.0 269.007294 173.0 269.009399 229.0 269.011414 182.0 269.013489 108.0 284.03009 90.0 284.032288 129.0 284.034607 112.0 284.036896 68.0 296.998993 103.0 297.001404 187.0 297.003815 259.0 297.006287 219.0 297.008698 132.0 299.053894 81.0 299.056305 115.0 299.058807 98.0 312.021515 70.0 312.0242 143.0 312.026794 223.0 312.029388 227.0 312.032013 150.0 312.034607 76.0 327.048798 86.0 327.051605 119.0 327.054413 99.0 342.069305 95.0 342.072296 162.0 342.075287 204.0 342.078308 156.0 342.081299 91.0 357.088104 108.0 357.091309 357.0 357.094513 681.0 357.097687 999.0 357.100891 916.0 357.104095 569.0 357.1073 250.0 357.110504 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335791 PEPMASS=942.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 781.4617 Da; putative annotation: N/A; putative formula: C41H67NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335791 SCANS=14252 71.008698 16.0 71.012497 203.0 73.028099 61.0 83.012604 13.0 85.028198 75.0 89.023003 80.0 99.0075 30.0 100.813004 10.0 101.023201 222.0 103.038696 34.0 113.023102 102.0 119.033699 21.0 125.023499 12.0 127.039101 24.0 131.033798 22.0 143.033997 33.0 145.049698 22.0 159.029007 40.0 161.044601 251.0 163.060303 31.0 191.055405 39.0 218.284897 11.0 404.339813 11.0 498.474915 13.0 618.402283 307.0 639.241882 10.0 764.459412 244.0 765.466919 18.0 896.501892 999.0 897.505188 67.0 942.508423 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335792 PEPMASS=1579.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 790.2869 Da; putative annotation: N/A; putative formula: C29H34N20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335792 SCANS=14253 87.010399 24.0 99.855698 17.0 101.0243 185.0 102.026398 17.0 107.050102 104.0 113.027 30.0 119.035599 62.0 132.311401 16.0 133.067307 46.0 135.045105 20.0 149.060303 39.0 151.075607 101.0 177.053299 22.0 179.058807 29.0 193.088303 17.0 195.064896 176.0 209.085205 204.0 210.087997 88.0 211.098206 21.0 211.564499 18.0 214.072601 28.0 227.089798 40.0 237.073395 50.0 251.091202 16.0 255.086105 305.0 257.766296 23.0 322.210785 16.0 357.114288 40.0 364.728088 20.0 371.140198 41.0 375.125488 16.0 417.139893 257.0 418.144196 18.0 437.180115 22.0 441.146515 30.0 459.151886 253.0 460.15329 54.0 559.184875 18.0 567.210327 182.0 568.218079 64.0 585.232178 39.0 627.232117 999.0 628.228516 259.0 629.227722 43.0 729.254211 48.0 779.514221 18.0 789.28418 563.0 789.362976 36.0 790.285889 138.0 791.299683 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335793 PEPMASS=443.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 264.0208 Da; putative annotation: N/A; putative formula: C11H8N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_28_HILICneg:scan:13945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335793 SCANS=14254 51.659 163.0 59.014099 703.0 65.130997 169.0 70.714798 158.0 71.014198 271.0 89.024803 547.0 94.6371 159.0 101.024399 267.0 119.034897 209.0 158.363907 195.0 179.056702 312.0 221.066299 260.0 278.529785 140.0 383.116791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335794 PEPMASS=483.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 60.1816 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335794 SCANS=14255 59.013199 241.0 71.013397 128.0 73.028999 39.0 74.477303 12.0 81.034103 19.0 83.049896 442.0 83.110199 12.0 85.029297 52.0 93.034401 54.0 99.009003 22.0 101.024498 64.0 101.137497 12.0 108.687103 11.0 109.029503 264.0 111.045197 552.0 113.024399 96.0 121.029297 62.0 123.045197 817.0 127.040199 25.0 137.024399 305.0 137.034103 25.0 155.035095 610.0 159.0298 18.0 161.045593 325.0 273.097595 31.0 285.098694 79.0 317.088409 98.0 376.711914 18.0 423.130096 999.0 439.321411 186.0 440.465393 15.0 481.524414 15.0 483.311798 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335795 PEPMASS=317.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 132.084 Da; putative annotation: N/A; putative formula: C4H12N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335795 SCANS=14256 67.0308 111.0 78.958603 30.0 114.053703 36.0 127.049202 115.0 130.050903 232.0 131.082108 311.0 141.068405 161.0 159.074402 86.0 165.114594 44.0 185.056107 439.0 209.100906 49.0 299.13681 999.0 317.14389 832.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335796 PEPMASS=373.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE"" (delta mass: 28.9867 Da; putative annotation: N/A; putative formula: H-1NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:3451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335796 SCANS=14257 78.958298 999.0 96.968201 189.0 127.050499 120.0 133.016205 74.0 150.042007 445.0 158.925095 81.0 183.114502 87.0 192.990707 119.0 211.000595 248.0 272.9552 176.0 344.046204 356.0 362.052002 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335797 PEPMASS=1305.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1112.5181 Da; putative annotation: N/A; putative formula: C54H80O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335797 SCANS=14258 72.993797 26.0 85.030197 73.0 89.023003 42.0 95.014702 19.0 101.0242 90.0 103.004898 60.0 109.033203 12.0 113.023598 380.0 117.015404 11.0 127.036102 10.0 129.018799 26.0 131.032593 62.0 133.014297 133.0 157.015396 38.0 163.024002 29.0 175.023407 66.0 193.034897 999.0 194.037399 23.0 315.066193 13.0 367.146606 12.0 650.486023 16.0 1129.500977 13.0 1130.545898 11.0 1305.585083 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335798 PEPMASS=551.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 402.1701 Da; putative annotation: N/A; putative formula: C16H22N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66068_neg:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335798 SCANS=14259 53.090801 158.0 54.391201 150.0 59.012901 999.0 64.924004 135.0 67.905502 144.0 71.013199 482.0 78.531097 160.0 78.5354 593.0 78.542801 179.0 78.556396 196.0 81.728996 149.0 85.028397 174.0 89.024101 516.0 101.024002 181.0 111.040001 145.0 113.495499 165.0 123.0914 153.0 138.031601 377.0 153.056198 173.0 162.804504 155.0 181.123306 200.0 182.128204 203.0 194.783203 160.0 225.113495 257.0 241.521393 164.0 281.161591 163.0 314.118408 670.0 314.157501 678.0 314.185699 262.0 419.172913 213.0 551.213196 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335799 PEPMASS=291.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 112.0183 Da; putative annotation: N/A; putative formula: C4H5N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335799 SCANS=14260 44.861 428.0 44.994801 999.0 51.025299 428.0 57.0331 428.0 59.0135 999.0 61.989899 428.0 71.011002 999.0 85.023804 428.0 89.020897 999.0 92.993103 428.0 98.953903 428.0 101.025299 500.0 107.017502 428.0 111.020401 500.0 113.0224 999.0 117.054497 500.0 127.0037 428.0 142.980698 428.0 155.006897 428.0 161.045197 428.0 174.936798 428.0 176.985596 428.0 180.990295 428.0 182.906906 428.0 203.029694 428.0 210.912506 428.0 211.0186 428.0 229.455704 428.0 232.175903 428.0 246.9702 500.0 250.923798 428.0 263.979004 428.0 290.93161 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335800 PEPMASS=436.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Oleoyl-L-serine (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:8227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335800 SCANS=14261 50.521 30.0 51.309898 34.0 55.856899 40.0 56.8857 41.0 60.706699 38.0 61.9869 127.0 74.0233 999.0 84.136703 44.0 91.800003 151.0 101.125999 43.0 104.033897 245.0 106.094902 47.0 115.920097 44.0 116.9272 48.0 125.359596 41.0 135.044098 46.0 164.192993 43.0 167.819199 43.0 179.033493 51.0 180.029602 39.0 181.648804 42.0 263.23761 96.0 292.262512 91.0 300.269012 54.0 306.279297 306.0 320.259888 257.0 338.268707 409.0 368.280487 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335801 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 160.0366 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:71 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335801 SCANS=14262 56.124599 45.0 57.033199 40.0 57.461399 60.0 57.7658 42.0 59.012501 307.0 70.211502 43.0 70.215103 124.0 70.7286 34.0 71.012497 274.0 72.991699 455.0 73.028297 53.0 75.007401 413.0 79.556198 36.0 83.012398 38.0 85.028198 180.0 87.007401 148.0 89.023102 81.0 96.777901 43.0 99.007599 58.0 101.0233 80.0 111.007103 48.0 113.023003 165.0 129.017807 105.0 138.776306 38.0 156.984497 37.0 161.043503 63.0 175.023697 99.0 179.056107 66.0 195.0495 43.0 221.066299 51.0 232.781296 43.0 272.578705 46.0 357.104095 491.0 405.084503 44.0 457.119385 128.0 457.998199 49.0 517.14032 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335802 PEPMASS=347.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 154.0975 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:6318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335802 SCANS=14263 57.033199 149.0 59.012299 368.0 71.012497 104.0 72.094902 38.0 72.991699 136.0 77.554604 35.0 78.648903 37.0 78.957397 949.0 79.9561 50.0 85.027901 311.0 89.022903 60.0 95.012199 119.0 96.967903 334.0 99.007004 61.0 101.000397 95.0 101.022903 201.0 103.001999 95.0 103.508003 36.0 103.962303 47.0 107.048698 161.0 112.849899 42.0 112.9841 183.0 113.022598 737.0 115.002197 40.0 131.033096 70.0 135.029602 137.0 141.014999 193.0 141.089996 269.0 144.077301 42.0 146.971695 37.0 150.977997 60.0 171.101105 140.0 175.022797 160.0 182.986801 112.0 183.003906 83.0 183.024506 63.0 185.0802 266.0 187.005096 458.0 188.009003 80.0 189.000198 703.0 193.0336 999.0 194.986801 60.0 196.538406 39.0 210.999603 114.0 221.565506 40.0 246.985794 36.0 264.993408 69.0 347.035004 258.0 347.132111 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335803 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 348.1218 Da; putative annotation: N/A; putative formula: C19H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096850_n:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335803 SCANS=14264 52.349602 195.0 53.6194 165.0 58.0704 161.0 59.012199 623.0 61.3344 180.0 67.400299 178.0 71.0121 460.0 75.399902 195.0 82.254799 190.0 89.022903 999.0 101.022598 246.0 113.023003 580.0 119.033699 396.0 147.071198 249.0 161.045105 341.0 179.055603 272.0 187.006805 257.0 187.022995 214.0 194.341293 244.0 253.775299 203.0 256.074188 278.0 271.098694 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335804 PEPMASS=261.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 1.9866 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335804 SCANS=14265 59.012501 37.0 71.012497 34.0 78.957802 102.0 79.956001 29.0 80.963997 59.0 85.028297 39.0 89.023003 21.0 96.044197 26.0 96.9589 999.0 96.967796 54.0 97.958 19.0 98.954597 142.0 98.963097 24.0 113.023003 14.0 118.940804 107.0 129.017899 22.0 138.969696 249.0 140.965302 41.0 142.013794 59.0 168.980499 30.0 198.991104 72.0 200.985992 10.0 214.914505 54.0 228.929794 249.0 229.929504 40.0 230.894699 31.0 230.925003 10.0 231.893707 15.0 232.891403 19.0 242.886597 14.0 242.945007 68.0 246.940201 12.0 258.888702 10.0 259.013 646.0 259.891296 10.0 260.016296 135.0 260.872192 104.0 260.930603 15.0 260.95639 214.0 261.010315 100.0 261.030792 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335805 PEPMASS=623.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 444.1502 Da; putative annotation: N/A; putative formula: C18H28N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335805 SCANS=14266 53.720901 57.0 59.013699 449.0 64.497597 63.0 67.2836 57.0 71.014 321.0 71.690598 67.0 72.943001 68.0 87.008797 100.0 89.024498 540.0 96.383698 65.0 101.024498 434.0 106.676201 63.0 109.949402 62.0 112.985603 726.0 113.024498 219.0 113.069 66.0 116.928497 88.0 119.035103 208.0 122.754997 74.0 124.613602 67.0 125.024498 90.0 130.608002 68.0 143.035095 90.0 161.046005 93.0 179.056396 217.0 180.264297 67.0 186.812393 72.0 216.141296 69.0 216.410706 295.0 221.067398 152.0 222.632401 80.0 248.960495 145.0 253.092407 93.0 304.119812 76.0 321.117615 74.0 324.498199 68.0 397.1362 164.0 415.148193 166.0 577.200012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335806 PEPMASS=798.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 471.0021 Da; putative annotation: N/A; putative formula: C20H13N3O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:8111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335806 SCANS=14267 62.297901 152.0 68.603996 135.0 69.560501 129.0 70.174698 139.0 72.791397 140.0 78.561897 163.0 82.069 142.0 83.049797 438.0 83.494904 175.0 91.912804 711.0 92.722099 159.0 97.906097 144.0 99.129601 142.0 115.667099 135.0 121.029602 504.0 125.024399 307.0 157.019806 182.0 159.503098 146.0 165.038895 164.0 169.014206 682.0 180.768906 164.0 205.0867 999.0 206.0905 222.0 258.281494 172.0 300.998505 461.0 321.025085 376.0 327.123688 982.0 523.498474 188.0 571.963379 196.0 664.08667 171.0 691.735718 207.0 718.312622 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335807 PEPMASS=353.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:11851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335807 SCANS=14268 51.972 34.0 54.1119 29.0 54.194199 28.0 62.665298 26.0 63.103901 26.0 63.902302 28.0 64.044098 34.0 65.039001 169.0 70.399101 33.0 71.049698 387.0 74.5672 34.0 74.776703 35.0 79.5784 32.0 87.0448 103.0 97.065697 781.0 98.069099 67.0 101.791702 35.0 102.078697 32.0 103.011398 36.0 112.985603 32.0 119.0867 73.0 121.065903 951.0 122.069 55.0 123.081902 39.0 125.097198 480.0 126.100403 45.0 135.081802 61.0 135.894699 34.0 136.085007 39.0 162.797195 34.0 171.102905 43.0 173.0457 41.0 183.734802 39.0 185.118301 999.0 186.121704 133.0 191.056305 242.0 209.118393 360.0 210.121796 56.0 211.134094 413.0 235.134003 872.0 236.1371 161.0 289.181 194.0 290.184692 51.0 306.179413 82.0 307.191589 319.0 308.194702 52.0 353.147308 38.0 353.232788 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335808 PEPMASS=587.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 424.1597 Da; putative annotation: N/A; putative formula: C18H24N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335808 SCANS=14269 55.017799 75.0 57.0336 54.0 58.0051 52.0 59.012798 232.0 65.389099 42.0 67.017899 229.0 69.033699 284.0 71.012901 999.0 73.028503 217.0 75.007599 60.0 79.0177 135.0 81.033501 68.0 83.013 262.0 84.020897 75.0 85.028603 278.0 95.012802 735.0 97.028297 139.0 99.007401 169.0 99.043999 105.0 100.980301 45.0 101.023499 223.0 107.203499 43.0 107.846703 43.0 111.007599 98.0 112.015503 567.0 113.023697 264.0 115.0392 244.0 127.0392 701.0 131.035202 49.0 145.049896 696.0 146.052505 55.0 157.0495 66.0 171.028793 119.0 217.735107 356.0 263.112488 187.0 303.153809 74.0 319.139404 51.0 587.250671 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335809 PEPMASS=543.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305167 Harman (delta mass: 362.1653 Da; putative annotation: N/A; putative formula: C20H27O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC03_Hilic_neg:scan:3266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335809 SCANS=14270 61.988701 65.0 153.062805 204.0 166.056793 638.0 169.112198 429.0 180.058395 221.0 181.071503 999.0 229.172607 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335810 PEPMASS=410.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 130.1697 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_23:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335810 SCANS=14271 265.024414 469.0 265.024414 747.0 266.026306 334.0 280.052185 999.0 282.068512 464.0 353.077393 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335811 PEPMASS=537.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 344.2652 Da; putative annotation: N/A; putative formula: C22H36N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:10824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335811 SCANS=14272 74.115196 24.0 74.748901 23.0 75.730202 20.0 106.962997 23.0 116.928398 36.0 134.036499 245.0 149.059906 130.0 173.534698 237.0 173.554199 121.0 178.026901 183.0 193.050201 999.0 194.053497 26.0 202.049805 27.0 234.195694 24.0 352.986115 25.0 537.309021 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335812 PEPMASS=371.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 180.0624 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A8_Peach_Peach1:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335812 SCANS=14273 57.034199 12.0 59.0131 79.0 71.013 131.0 73.029099 12.0 85.028801 112.0 87.008202 31.0 89.0242 70.0 101.0243 72.0 113.024399 84.0 119.034798 31.0 143.035095 12.0 161.044403 13.0 163.061707 11.0 173.047394 10.0 179.055298 10.0 189.057602 10.0 191.055496 999.0 207.068695 20.0 371.126892 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335813 PEPMASS=921.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid (delta mass: 484.2109 Da; putative annotation: N/A; putative formula: C28H28N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335813 SCANS=14274 103.0214 52.0 119.018799 28.0 120.953102 22.0 121.028603 310.0 131.0867 23.0 143.0448 23.0 146.073593 38.0 147.010498 88.0 149.060104 27.0 152.997192 108.0 158.042206 25.0 159.083298 27.0 161.025208 25.0 163.019699 23.0 165.019394 347.0 190.998306 101.0 193.047302 23.0 201.055496 43.0 202.054703 30.0 208.058594 22.0 213.054703 22.0 215.073502 26.0 227.144104 30.0 232.0513 44.0 240.0811 22.0 242.061798 22.0 245.151505 90.0 253.0495 25.0 255.238098 47.0 265.09021 21.0 271.132294 180.0 277.086304 38.0 280.103088 45.0 289.147186 44.0 322.088593 29.0 328.989899 33.0 338.104492 23.0 347.209595 22.0 350.078491 49.0 350.183899 25.0 373.862488 31.0 375.161804 408.0 376.1633 81.0 393.176788 127.0 419.149994 197.0 420.1604 74.0 427.018005 22.0 437.164795 999.0 438.170807 160.0 483.201904 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335814 PEPMASS=608.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 388.1481 Da; putative annotation: N/A; putative formula: C16H24N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335814 SCANS=14275 55.017899 28.0 58.028801 78.0 59.012699 295.0 69.0336 12.0 71.012802 70.0 71.784103 12.0 72.991997 16.0 80.049599 21.0 83.012703 89.0 86.023804 53.0 89.0233 136.0 94.028603 16.0 97.028198 33.0 98.023499 47.0 98.059799 37.0 99.007797 48.0 100.0317 27.0 100.039299 722.0 100.044998 13.0 101.0233 328.0 112.039299 98.0 119.033897 375.0 124.028702 24.0 124.039299 969.0 125.023399 129.0 127.0392 24.0 128.034393 97.0 136.039307 50.0 138.054901 22.0 140.034393 51.0 142.0383 19.0 142.050003 252.0 149.807602 13.0 154.049698 69.0 160.060898 31.0 166.050095 260.0 170.045395 17.0 174.076401 104.0 182.045303 16.0 184.060898 149.0 200.055695 30.0 202.071503 999.0 224.852402 23.0 276.109192 63.0 304.103394 96.0 313.073486 12.0 359.145508 71.0 405.151611 309.0 530.201172 38.0 562.228821 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335815 PEPMASS=663.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 484.1434 Da; putative annotation: N/A; putative formula: C21H29N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335815 SCANS=14276 59.0135 160.0 71.013702 97.0 73.025497 11.0 73.029404 176.0 81.034302 15.0 83.013802 72.0 87.008598 12.0 89.0243 999.0 89.028603 17.0 89.030098 17.0 92.060898 11.0 97.029404 116.0 101.017601 18.0 101.0243 543.0 113.0243 73.0 115.039902 47.0 116.928398 22.0 117.019302 442.0 119.034302 39.0 125.0243 23.0 131.034698 13.0 143.035004 183.0 149.045197 58.0 161.034698 11.0 161.045395 890.0 179.055801 19.0 203.0569 53.0 221.066406 157.0 263.077087 275.0 263.105286 13.0 293.117493 37.0 305.087585 55.0 323.098694 47.0 365.109711 34.0 383.119202 59.0 425.130707 317.0 467.141388 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335816 PEPMASS=717.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 538.3159 Da; putative annotation: N/A; putative formula: C30H42N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335816 SCANS=14277 55.467201 93.0 58.3559 91.0 58.488098 85.0 59.012901 999.0 59.933899 82.0 59.935501 84.0 71.012901 265.0 72.769897 87.0 73.028603 171.0 79.297401 103.0 85.028397 237.0 86.045303 76.0 89.023399 152.0 101.023399 411.0 103.039001 148.0 113.023499 271.0 119.034203 119.0 128.931396 79.0 143.034302 119.0 148.641602 84.0 161.0448 205.0 187.960297 96.0 194.740204 81.0 200.451797 79.0 216.680099 86.0 303.502502 338.0 326.925415 90.0 402.191986 88.0 442.194885 88.0 483.294006 247.0 489.014709 87.0 493.608002 92.0 599.58728 96.0 629.353271 206.0 691.536804 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335817 PEPMASS=311.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Haematommic acid (delta mass: 116.0205 Da; putative annotation: N/A; putative formula: C5H9O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335817 SCANS=14278 51.273701 38.0 59.4963 35.0 61.4217 38.0 62.680302 37.0 64.424599 38.0 65.327904 41.0 74.179703 39.0 74.891296 38.0 77.672699 35.0 78.241898 41.0 92.428299 41.0 109.053497 41.0 114.019501 104.0 120.999603 52.0 124.0401 154.0 132.030701 67.0 135.040604 52.0 153.066895 59.0 154.012405 54.0 155.046204 105.0 178.012802 104.0 183.970093 65.0 185.039597 61.0 195.038895 999.0 196.023193 173.0 205.059998 162.0 221.055298 82.0 231.045502 130.0 239.0522 62.0 249.050003 433.0 251.944305 46.0 252.010406 50.0 283.042694 162.0 293.040009 624.0 310.999786 234.0 311.050415 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335818 PEPMASS=376.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 183.105 Da; putative annotation: N/A; putative formula: C13H13N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335818 SCANS=14279 71.012199 155.0 72.991402 178.0 73.027901 24.0 74.005302 16.0 75.007103 651.0 83.0121 32.0 85.027802 423.0 85.999298 15.0 87.007103 99.0 89.022598 51.0 95.012497 47.0 99.007202 39.0 101.022797 40.0 103.002098 61.0 111.007202 26.0 113.022797 300.0 115.001801 21.0 116.009903 20.0 116.048798 10.0 117.017601 12.0 123.043297 21.0 129.017502 15.0 129.0569 44.0 130.064301 19.0 130.085907 21.0 131.033707 20.0 133.012695 25.0 144.044006 11.0 157.013 26.0 161.046295 17.0 166.064407 12.0 175.023193 23.0 175.037399 17.0 176.1073 13.0 182.096405 22.0 193.0345 39.0 200.106995 255.0 200.125595 14.0 203.034393 18.0 218.118393 15.0 258.113708 29.0 260.12851 11.0 270.114197 11.0 314.138885 63.0 332.078186 21.0 358.130798 47.0 376.140289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335819 PEPMASS=545.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside N (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335819 SCANS=14280 51.071301 23.0 56.585201 22.0 57.033798 43.0 58.005402 65.0 59.013199 654.0 71.009598 57.0 71.013298 803.0 72.992599 98.0 73.029198 141.0 74.991997 28.0 83.013496 118.0 83.050003 30.0 85.029198 252.0 87.008499 38.0 89.0242 999.0 95.013702 58.0 99.008904 165.0 101.024399 865.0 113.024498 354.0 118.924698 37.0 119.035004 326.0 120.691399 25.0 123.045601 35.0 125.0242 71.0 125.097298 51.0 131.035004 352.0 143.035095 109.0 153.055405 57.0 161.046005 38.0 178.775101 29.0 187.098495 78.0 191.056595 95.0 253.429901 30.0 512.552673 35.0 545.260376 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335820 PEPMASS=559.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335820 SCANS=14281 51.469799 21.0 61.275398 22.0 69.866501 21.0 91.864601 37.0 103.718498 24.0 131.085007 82.0 145.064804 105.0 147.080704 56.0 149.344803 24.0 175.075394 84.0 177.091003 209.0 203.070999 72.0 307.170593 33.0 316.600708 32.0 317.240509 29.0 319.132202 49.0 323.128387 140.0 335.1651 956.0 345.111389 88.0 379.155212 245.0 401.135498 129.0 418.213287 30.0 423.144897 999.0 445.126892 58.0 535.729675 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335821 PEPMASS=451.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335821 SCANS=14282 57.2248 10.0 59.012199 27.0 62.173 12.0 67.5625 12.0 82.016602 12.0 87.866898 11.0 90.029297 12.0 115.6548 14.0 132.340103 11.0 137.059494 288.0 137.069504 18.0 149.059601 384.0 151.038895 687.0 159.205093 14.0 163.039001 999.0 205.947601 13.0 287.128815 90.0 299.128815 18.0 301.108093 867.0 313.107788 26.0 348.103485 12.0 353.855286 11.0 383.116089 15.0 383.211792 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335822 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 166.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S097:scan:21615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335822 SCANS=14283 101.022003 33.0 103.002602 20.0 106.984398 64.0 113.023903 137.0 113.032799 21.0 124.009003 29.0 131.034805 45.0 147.120193 118.0 165.098297 42.0 175.021805 73.0 175.027206 131.0 191.110397 54.0 193.036804 999.0 229.165802 30.0 234.077103 40.0 237.149597 30.0 255.140503 31.0 255.160797 31.0 264.195404 21.0 315.187805 69.0 325.208801 35.0 326.214691 24.0 329.155701 59.0 353.121002 98.0 353.178101 61.0 353.196686 48.0 353.229889 177.0 355.149597 196.0 355.178314 67.0 355.205505 37.0 356.108704 37.0 356.137512 67.0 356.211395 25.0 357.157196 74.0 357.220612 86.0 358.172302 73.0 358.200592 25.0 359.154114 55.0 359.173096 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335823 PEPMASS=673.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 365.1359 Da; putative annotation: N/A; putative formula: C14H23NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335823 SCANS=14284 52.735001 34.0 52.737598 32.0 55.0177 54.0 56.346001 25.0 57.844002 29.0 58.0285 72.0 59.012402 126.0 71.012299 78.0 83.012398 212.0 85.028 59.0 87.007301 999.0 87.012604 41.0 89.022903 52.0 91.793404 55.0 98.0597 52.0 99.063904 33.0 100.0392 161.0 101.023003 100.0 101.631104 33.0 107.117401 31.0 109.027901 76.0 112.0392 107.0 113.023003 129.0 119.033699 65.0 121.427002 37.0 126.054604 213.0 138.054794 108.0 140.927994 35.0 142.0495 221.0 149.700104 37.0 154.050201 85.0 168.065308 64.0 170.044403 57.0 279.673615 34.0 290.088898 436.0 294.108185 34.0 318.659698 35.0 366.735596 41.0 430.315186 44.0 443.792694 40.0 470.152008 125.0 512.161926 69.0 554.17688 77.0 572.184814 155.0 673.231323 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335824 PEPMASS=405.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 64.0315 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G4:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335824 SCANS=14285 59.0131 481.0 59.682598 458.0 71.013298 999.0 75.0746 497.0 75.4366 429.0 80.816299 522.0 81.037201 440.0 84.322601 464.0 89.023903 743.0 101.024002 734.0 104.656197 492.0 108.370903 553.0 113.0242 576.0 130.036606 561.0 131.334106 617.0 152.083694 610.0 153.0923 741.0 371.292694 587.0 385.869293 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335825 PEPMASS=278.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 84.9783 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:12703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335825 SCANS=14286 59.014 271.0 71.0149 170.0 72.993896 223.0 85.029198 211.0 90.692497 126.0 101.024597 216.0 103.004402 176.0 112.456497 140.0 113.024803 274.0 167.951294 196.0 193.036407 999.0 251.302704 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335826 PEPMASS=512.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 343.0904 Da; putative annotation: N/A; putative formula: C14H17NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335826 SCANS=14287 61.983898 11.0 61.9869 144.0 63.022499 16.0 65.0019 82.0 83.012398 42.0 102.955498 106.0 104.952599 36.0 107.012497 151.0 109.028099 22.0 112.9842 47.0 125.023201 97.0 135.0439 711.0 136.047104 52.0 151.002502 999.0 152.005905 67.0 161.023605 44.0 169.013306 61.0 170.943695 12.0 172.939499 20.0 174.955002 15.0 177.018494 12.0 238.9319 32.0 240.928894 18.0 287.056213 688.0 288.059814 109.0 308.9133 19.0 313.056 30.0 427.166412 11.0 449.109406 300.0 450.112091 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335827 PEPMASS=503.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308967 Dihydrostilbene base + 3O, 1carboxy, O-Hex (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:11244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335827 SCANS=14288 54.077801 39.0 57.259201 54.0 61.987 406.0 68.994598 52.0 81.033096 110.0 93.6437 62.0 95.542 56.0 104.656898 63.0 107.361504 50.0 112.984596 91.0 123.044098 864.0 146.9646 237.0 149.023193 71.0 158.280304 48.0 229.086899 932.0 255.066696 192.0 273.077301 232.0 300.459412 60.0 332.684998 52.0 435.129913 999.0 436.132385 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335828 PEPMASS=340.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 147.0321 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335828 SCANS=14289 58.282299 94.0 58.805 125.0 59.012299 369.0 62.139099 99.0 62.508099 110.0 71.012299 294.0 72.991699 334.0 73.027802 146.0 75.007202 181.0 85.028099 336.0 87.007301 137.0 88.829597 106.0 89.022903 267.0 101.022903 125.0 113.022903 426.0 124.922501 120.0 146.023407 999.0 157.236404 133.0 164.034607 742.0 176.034302 143.0 193.034393 158.0 225.725403 123.0 243.282196 121.0 256.942993 116.0 340.066986 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335829 PEPMASS=252.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-chloro-1H-indole-2-carboxylate (delta mass: 44.1229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083533:OMICS_MHAE001_icMERS_36HRS_2_Lipid_046_NEG_14May17_Polaroid_HSST-T3-A923:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335829 SCANS=14290 81.1185 469.0 173.167496 432.0 193.133301 821.0 194.136703 999.0 208.025894 672.0 210.163406 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335830 PEPMASS=325.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 82.1088 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project06_P1_A_f4ae5fe9-e0f8-4974-9b55-db7fb7022ea0_L_020_NEG_15Oct17_Lola-WCSH5805:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335830 SCANS=14291 129.142807 40.0 146.527893 35.0 153.192307 27.0 167.179199 34.0 184.940994 72.0 197.225998 28.0 227.236099 47.0 231.022507 31.0 242.052094 106.0 243.071701 999.0 243.928802 30.0 257.627594 14.0 261.415802 46.0 265.207092 52.0 281.321106 68.0 295.162811 107.0 325.017487 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335831 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 138.104 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335831 SCANS=14292 56.323601 67.0 59.013901 728.0 61.285198 68.0 71.013802 433.0 73.029602 202.0 76.6287 76.0 80.081001 73.0 84.123398 66.0 85.029404 237.0 89.024399 186.0 90.6623 84.0 91.4608 319.0 99.0093 67.0 99.921303 69.0 101.024399 446.0 113.024696 114.0 118.900398 74.0 131.096298 85.0 137.096893 185.0 139.113205 103.0 155.108002 345.0 161.045898 329.0 183.102707 999.0 199.097504 366.0 218.318802 93.0 239.212708 93.0 267.108398 475.0 277.448395 84.0 287.151001 193.0 301.326385 92.0 312.366211 85.0 328.5737 96.0 342.076508 124.0 479.214386 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335832 PEPMASS=344.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.5737 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335832 SCANS=14293 43.0168 18.0 44.995899 72.0 59.010399 464.0 69.031998 36.0 71.0112 883.0 73.029198 705.0 79.018799 36.0 81.032799 54.0 81.925903 15.0 82.0354 18.0 83.010696 182.0 84.020203 15.0 85.029297 90.0 86.743301 15.0 87.007896 90.0 87.642197 15.0 87.972801 15.0 88.752197 18.0 89.023804 474.0 89.358299 15.0 89.485901 15.0 95.012703 36.0 97.030197 577.0 99.008698 18.0 101.0242 999.0 113.0243 262.0 113.5149 15.0 114.185204 15.0 115.0383 158.0 119.033699 125.0 125.0242 115.0 130.628006 18.0 131.034698 90.0 131.974304 15.0 133.051697 15.0 134.040802 15.0 143.034897 90.0 145.037003 15.0 146.1035 15.0 146.295502 15.0 149.048492 18.0 153.790207 15.0 159.952393 18.0 161.045593 213.0 179.054306 54.0 201.042603 18.0 221.070099 90.0 224.584 15.0 281.262604 15.0 284.263885 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335833 PEPMASS=637.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 476.2045 Da; putative annotation: N/A; putative formula: C25H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335833 SCANS=14294 52.970001 28.0 53.1759 28.0 59.0131 133.0 71.0131 375.0 73.028801 102.0 83.013298 40.0 85.028999 130.0 89.023804 446.0 95.013496 58.0 97.029198 72.0 99.008499 43.0 101.024002 284.0 113.0243 999.0 119.034798 94.0 131.034805 46.0 138.539597 31.0 143.035095 140.0 149.045807 69.0 161.045593 557.0 179.056503 162.0 189.092896 60.0 223.911606 34.0 257.7547 37.0 295.133911 58.0 544.584717 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335834 PEPMASS=539.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 346.134 Da; putative annotation: N/A; putative formula: C20H27O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8204:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335834 SCANS=14295 93.804199 17.0 99.011803 45.0 109.034203 24.0 117.033897 39.0 134.036301 218.0 137.015305 16.0 139.013199 26.0 149.059097 146.0 153.057495 27.0 160.031403 25.0 175.040497 237.0 178.024597 72.0 183.065903 85.0 189.048294 29.0 193.049805 999.0 237.079498 39.0 243.018402 20.0 269.004608 37.0 282.09491 18.0 345.113892 29.0 359.122314 54.0 492.198212 18.0 539.175415 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335835 PEPMASS=393.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 304.1524 Da; putative annotation: N/A; putative formula: C14H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5E_neg:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335835 SCANS=14296 57.033699 139.0 59.012699 999.0 68.994797 248.0 70.9496 89.0 71.012703 593.0 72.992104 198.0 74.411102 84.0 83.013298 81.0 83.049004 96.0 85.028503 257.0 86.665604 93.0 87.007896 125.0 87.114502 81.0 89.0233 812.0 97.028702 131.0 99.007896 393.0 99.044197 92.0 101.023399 317.0 102.947899 90.0 107.0495 108.0 112.984596 684.0 113.023697 263.0 113.059502 102.0 119.033897 603.0 123.045197 90.0 123.801498 93.0 146.938293 192.0 151.076096 93.0 152.9776 121.0 154.973099 381.0 163.073502 77.0 179.055496 153.0 190.927795 154.0 218.162201 375.0 221.115494 82.0 227.612 89.0 231.139999 107.0 259.137787 127.0 259.170807 230.0 265.142609 86.0 273.149292 117.0 289.179291 170.0 303.281494 127.0 325.165009 134.0 333.171204 133.0 347.148895 110.0 349.165985 141.0 351.179688 180.0 367.593597 101.0 393.151489 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335836 PEPMASS=269.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 100.0576 Da; putative annotation: N/A; putative formula: C4H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_100ng_2_neg:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335836 SCANS=14297 83.016403 26.0 85.031197 11.0 97.026703 54.0 97.961403 10.0 99.041603 217.0 101.020203 28.0 113.051903 33.0 115.030296 19.0 123.032402 12.0 125.010803 27.0 125.047096 13.0 129.004303 25.0 139.021103 49.0 141.036102 11.0 143.014893 21.0 151.016602 16.0 152.994904 18.0 153.067993 11.0 157.024902 420.0 169.020401 301.0 181.088501 31.0 191.069504 11.0 197.077103 47.0 197.958099 10.0 201.071106 20.0 207.060394 13.0 207.094406 87.0 209.073196 10.0 211.051498 23.0 225.003494 12.0 225.062195 53.0 225.098099 67.0 228.900406 17.0 233.063507 14.0 248.901993 12.0 251.067795 955.0 268.877289 12.0 269.014587 97.0 269.036102 232.0 269.071594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335837 PEPMASS=539.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trehalose CollisionEnergy:102040 (delta mass: 198.0526 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335837 SCANS=14298 50.556198 26.0 51.867298 20.0 52.737301 26.0 53.947399 25.0 59.0131 45.0 59.135601 23.0 71.013298 127.0 83.049797 193.0 87.008301 40.0 89.0242 184.0 93.034103 30.0 97.185097 28.0 101.024399 120.0 109.029503 220.0 111.044998 172.0 113.024498 91.0 119.035202 84.0 136.255493 28.0 137.024597 183.0 155.034607 245.0 179.055496 52.0 191.290894 32.0 243.764297 29.0 278.987213 33.0 323.097992 126.0 341.109009 252.0 436.914703 30.0 479.140289 999.0 539.161072 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335838 PEPMASS=412.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 232.9737 Da; putative annotation: N/A; putative formula: C7H8NO2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_F1-F12_NEG:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335838 SCANS=14299 50.2915 44.0 55.465599 43.0 66.842598 44.0 86.576302 50.0 87.618401 49.0 108.094597 49.0 109.2145 41.0 115.812202 44.0 143.951202 71.0 163.861404 47.0 171.945694 480.0 173.5242 232.0 175.941696 75.0 185.962204 63.0 192.822998 56.0 201.957596 201.0 213.956802 168.0 214.630203 44.0 225.957703 59.0 233.983505 73.0 249.977295 483.0 250.986206 116.0 253.210602 50.0 282.389008 52.0 289.875 55.0 290.52359 53.0 291.98761 999.0 292.993805 62.0 303.990204 250.0 304.996887 100.0 318.004608 80.0 319.985992 69.0 321.999695 76.0 334.000885 207.0 359.396515 58.0 395.747803 55.0 412.02951 808.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335839 PEPMASS=781.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 116.0394 Da; putative annotation: N/A; putative formula: C5H9OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335839 SCANS=14300 59.014301 172.0 71.013397 52.0 89.0261 77.0 101.025101 179.0 113.024597 43.0 161.044205 181.0 179.057602 328.0 323.097992 73.0 341.10791 405.0 341.119904 38.0 503.16449 137.0 503.183411 23.0 647.213928 78.0 656.221191 26.0 665.222473 342.0 751.355225 112.0 761.25238 999.0 761.587585 619.0 761.912598 84.0 772.359985 57.0 781.335388 128.0 781.398621 157.0 781.436829 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335840 PEPMASS=247.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-4'-chlorobiphenyl (delta mass: 43.9977 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335840 SCANS=14301 107.048897 20.0 115.054398 97.0 117.033897 46.0 131.049194 75.0 133.028702 43.0 135.044296 49.0 149.024399 15.0 159.044403 576.0 161.023499 112.0 175.039505 200.0 185.024094 21.0 203.018005 19.0 203.0345 999.0 221.458603 13.0 221.791 11.0 229.014694 60.0 247.024902 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335841 PEPMASS=588.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE 5'-DIPHOSPHATE (delta mass: 146.0583 Da; putative annotation: N/A; putative formula: C7H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_2:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335841 SCANS=14302 68.477501 18.0 70.018097 110.0 73.481499 20.0 78.957397 931.0 96.9683 85.0 97.722603 24.0 134.045197 70.0 150.041702 386.0 158.924698 700.0 174.9776 24.0 176.934601 85.0 198.918503 33.0 211.000107 159.0 225.016296 34.0 230.009094 24.0 240.927902 31.0 243.027206 24.0 253.417999 23.0 272.958008 213.0 294.93869 33.0 304.984406 387.0 312.952515 75.0 323.029999 80.0 344.041687 841.0 345.042603 48.0 346.051605 102.0 360.972504 55.0 362.048096 346.0 363.05661 29.0 414.903198 53.0 424.004303 920.0 425.007904 31.0 429.996002 261.0 442.014801 999.0 443.021393 74.0 447.998291 36.0 490.089203 30.0 531.94458 29.0 549.949402 41.0 588.071472 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335842 PEPMASS=509.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 330.0719 Da; putative annotation: N/A; putative formula: C14H22N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep1:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335842 SCANS=14303 55.584801 118.0 59.013 469.0 61.701199 118.0 61.7103 136.0 66.883598 131.0 66.932297 147.0 71.012802 460.0 72.992104 327.0 78.958 568.0 79.132301 133.0 80.964401 406.0 85.028503 376.0 85.310799 151.0 87.007698 557.0 89.023399 820.0 93.297798 141.0 96.959 677.0 98.024002 192.0 100.039398 409.0 100.750504 146.0 101.023598 447.0 110.974998 892.0 113.023804 829.0 115.039398 142.0 119.034401 197.0 124.039597 276.0 125.023499 258.0 126.055603 186.0 126.9039 382.0 129.018799 286.0 129.448593 134.0 131.033905 211.0 143.034195 214.0 149.045395 331.0 153.905106 128.0 161.044998 329.0 167.871994 132.0 183.076508 251.0 184.940201 177.0 204.666901 145.0 206.025299 143.0 221.867401 385.0 224.195206 170.0 303.356415 293.0 306.120514 187.0 389.082794 157.0 509.050201 198.0 509.130402 519.0 509.161194 174.0 509.199707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335843 PEPMASS=372.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 85.0529 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335843 SCANS=14304 57.033901 123.0 59.013302 86.0 69.033699 40.0 71.013496 141.0 78.958702 118.0 81.034302 693.0 83.013603 405.0 83.049896 64.0 84.045197 76.0 85.029404 39.0 92.025299 46.0 92.041496 65.0 93.034401 207.0 95.013702 263.0 95.050003 90.0 97.029503 143.0 99.258698 39.0 99.926201 58.0 102.053398 999.0 103.917397 56.0 107.044403 92.0 108.016296 88.0 109.021202 152.0 110.999702 46.0 111.0364 251.0 116.0597 102.0 117.160698 38.0 122.993202 47.0 123.029404 86.0 125.009399 925.0 125.030296 44.0 135.016296 117.0 135.030197 280.0 137.0103 333.0 142.671906 44.0 144.053497 54.0 151.027298 152.0 153.042892 49.0 153.753693 42.0 155.021805 98.0 156.052505 56.0 167.023102 110.0 177.044403 54.0 179.024094 452.0 185.035706 228.0 209.0383 84.0 251.052307 53.0 269.066193 498.0 270.071106 45.0 271.062103 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335844 PEPMASS=447.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 254.1526 Da; putative annotation: N/A; putative formula: C15H26O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335844 SCANS=14305 55.018002 69.0 57.033798 180.0 59.013 570.0 61.9874 63.0 63.023201 135.0 65.002502 125.0 67.018204 27.0 71.013199 674.0 72.9925 330.0 73.028702 75.0 75.008202 446.0 79.956802 230.0 83.013298 129.0 85.028999 742.0 87.008301 231.0 89.023903 80.0 93.034203 154.0 95.013496 135.0 96.959801 996.0 98.955597 239.0 98.964104 51.0 99.008598 124.0 101.0242 30.0 103.003403 90.0 107.013901 63.0 107.0504 30.0 109.029602 120.0 113.024498 795.0 114.027901 51.0 115.003601 55.0 117.0196 31.0 119.050102 89.0 121.029297 63.0 129.019608 30.0 132.021301 29.0 133.0298 26.0 137.024307 168.0 145.062103 60.0 151.003403 28.0 165.019394 999.0 166.022797 61.0 175.024704 237.0 193.0354 78.0 209.155106 28.0 269.045502 26.0 271.061096 511.0 271.15451 96.0 272.065796 98.0 446.192413 224.0 447.181793 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335845 PEPMASS=365.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 172.0145 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335845 SCANS=14306 52.9128 26.0 54.139801 27.0 55.0182 42.0 57.0336 157.0 59.013 597.0 61.987499 145.0 71.013199 648.0 72.9925 228.0 73.028702 111.0 75.008102 192.0 83.880096 27.0 85.028999 906.0 87.008202 140.0 89.024002 116.0 92.081398 44.0 92.086197 30.0 95.013496 197.0 99.0084 263.0 99.513397 29.0 101.024101 30.0 103.003502 145.0 107.050102 162.0 113.024399 786.0 115.003601 45.0 117.018898 34.0 122.036697 44.0 137.097305 35.0 148.052902 30.0 159.081802 38.0 161.097397 30.0 175.025208 261.0 179.107605 152.0 188.855896 28.0 191.108002 440.0 192.113403 34.0 193.035507 690.0 203.107803 36.0 229.124405 37.0 245.154999 337.0 274.356812 28.0 297.186096 117.0 299.201385 999.0 300.205505 233.0 325.182007 54.0 343.191498 607.0 344.196289 118.0 443.900085 35.0 453.8302 31.0 486.321198 30.0 519.224182 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335846 PEPMASS=540.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 293.0588 Da; putative annotation: N/A; putative formula: C19H7N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335846 SCANS=14307 53.320202 38.0 69.196503 43.0 75.9841 45.0 78.133202 40.0 79.957397 82.0 88.966499 53.0 90.714798 47.0 91.836998 40.0 91.995903 61.0 96.960602 193.0 108.022598 929.0 109.0308 57.0 123.046402 337.0 152.012497 999.0 153.016098 109.0 167.036102 827.0 168.0392 76.0 246.992004 475.0 247.996002 46.0 354.408112 49.0 414.677185 46.0 421.038513 49.0 512.720886 44.0 533.854126 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335847 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 150.0679 Da; putative annotation: N/A; putative formula: C9H10O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201908_SW_4568_neg:scan:3831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335847 SCANS=14308 55.018398 23.0 57.0341 40.0 59.013401 372.0 71.013496 999.0 71.024597 11.0 72.992798 18.0 73.029198 349.0 75.008499 25.0 78.918701 11.0 80.965202 11.0 81.034302 11.0 83.013702 93.0 85.029404 418.0 87.008598 49.0 89.0242 56.0 95.013802 65.0 97.029503 27.0 99.008797 147.0 99.045197 17.0 101.024399 667.0 103.028603 14.0 113.024399 582.0 118.904099 23.0 120.901199 553.0 125.024498 31.0 129.019196 20.0 143.034897 32.0 159.0298 99.0 161.045502 220.0 163.050095 11.0 189.040497 24.0 205.123199 27.0 223.133896 17.0 249.1129 22.0 249.1492 13.0 267.124603 36.0 267.1604 26.0 293.139099 15.0 311.058502 13.0 311.095001 56.0 311.113892 95.0 311.149597 103.0 311.16861 62.0 311.187714 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335848 PEPMASS=771.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 335.1345 Da; putative annotation: N/A; putative formula: C21H21NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335848 SCANS=14309 119.0485 63.0 145.029205 19.0 172.038696 12.0 190.050507 28.0 232.070206 29.0 258.157013 15.0 263.127899 10.0 273.158386 26.0 274.070892 10.0 290.17099 11.0 290.190186 32.0 302.14151 143.0 315.138397 56.0 316.166595 321.0 317.168488 34.0 334.091309 40.0 334.109985 34.0 435.194397 186.0 436.192688 143.0 436.223999 999.0 436.254913 20.0 437.230194 76.0 666.15033 32.0 771.306519 104.0 771.34491 152.0 771.394775 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335849 PEPMASS=540.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 114.0296 Da; putative annotation: N/A; putative formula: CH2N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335849 SCANS=14310 78.962601 456.0 134.050705 486.0 158.923203 999.0 272.952393 193.0 272.97171 154.0 328.047394 760.0 328.060699 169.0 346.059296 694.0 408.01001 706.0 426.012207 722.0 540.056519 217.0 540.215576 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335850 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335850 SCANS=14311 50.772598 68.0 57.0336 104.0 59.012798 244.0 71.012901 219.0 72.992203 112.0 73.028702 223.0 75.007896 868.0 76.923798 65.0 81.033302 196.0 83.049103 79.0 85.028397 209.0 87.008003 360.0 89.298798 68.0 97.028297 151.0 99.007301 119.0 99.044296 110.0 101.023399 999.0 109.028198 115.0 111.043999 136.0 112.039703 102.0 122.059898 84.0 125.023102 117.0 125.060303 73.0 129.018494 172.0 136.075607 87.0 137.059799 84.0 139.376495 70.0 155.456604 72.0 159.029495 246.0 185.045395 93.0 221.095993 95.0 225.703293 88.0 225.723999 104.0 231.115204 142.0 249.086395 82.0 249.122299 329.0 293.11911 705.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335851 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 180.0784 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX03N:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335851 SCANS=14312 57.0331 14.0 59.0093 21.0 59.012199 559.0 61.9865 18.0 69.032997 26.0 71.012199 163.0 73.027802 245.0 77.681099 12.0 85.027702 193.0 89.022797 29.0 97.027603 66.0 101.022697 364.0 103.0383 27.0 103.918999 18.0 113.022598 32.0 114.971199 15.0 115.0382 57.0 115.433296 12.0 128.770294 13.0 131.0336 19.0 135.029404 15.0 152.589996 13.0 158.961105 17.0 160.616806 12.0 161.044495 30.0 161.658401 14.0 163.059799 463.0 212.024704 23.0 226.974792 17.0 227.983704 50.0 245.992996 55.0 256.015198 74.0 271.971985 15.0 283.118286 999.0 283.149902 35.0 300.004211 118.0 327.280609 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335852 PEPMASS=1003.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.4311 Da; putative annotation: N/A; putative formula: C64H58O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Nov_m25:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335852 SCANS=14313 70.452904 66.0 71.0084 568.0 72.988098 25.0 73.024498 165.0 78.955002 109.0 79.953003 25.0 80.961304 17.0 83.010002 31.0 85.026199 255.0 85.9981 19.0 87.005997 205.0 89.021599 202.0 95.012299 76.0 96.959198 116.0 99.007797 68.0 101.023598 381.0 102.026703 22.0 103.015198 17.0 113.023399 357.0 114.027802 19.0 119.034103 93.0 124.0065 32.0 125.023804 19.0 127.050201 34.0 128.034698 17.0 131.034195 206.0 143.034103 75.0 152.995102 31.0 159.0289 56.0 161.044998 317.0 179.055405 82.0 187.820694 15.0 188.233902 15.0 221.066406 461.0 222.069397 18.0 383.120087 198.0 391.300995 21.0 393.317902 23.0 446.401611 18.0 455.315399 59.0 456.322296 22.0 496.270905 22.0 512.279114 19.0 514.284424 231.0 515.289185 37.0 616.224426 78.0 632.195984 24.0 747.744202 18.0 749.468811 17.0 1003.477905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335853 PEPMASS=628.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 453.0763 Da; putative annotation: N/A; putative formula: C16H23NO10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_100NEG:scan:4987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335853 SCANS=14314 50.9258 21.0 51.360001 23.0 57.071301 20.0 70.561302 22.0 70.911201 24.0 71.014 90.0 72.9935 118.0 78.754997 23.0 85.029999 376.0 89.024803 58.0 89.069504 23.0 95.014397 142.0 103.003899 40.0 113.0252 999.0 131.036194 35.0 133.014999 103.0 136.316101 34.0 173.473495 66.0 175.026093 422.0 180.452805 25.0 193.036804 393.0 206.945297 28.0 236.384094 24.0 248.116592 38.0 330.104095 137.0 334.062012 31.0 374.093903 160.0 408.082489 781.0 476.075806 32.0 486.406891 27.0 540.123718 62.0 565.982422 24.0 584.116821 230.0 585.918213 24.0 610.095581 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335854 PEPMASS=483.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 332.103 Da; putative annotation: N/A; putative formula: C15H25O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098446_n:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335854 SCANS=14315 54.132198 216.0 59.012299 546.0 71.012398 517.0 81.2248 293.0 89.022903 999.0 101.023598 337.0 151.056107 324.0 195.065506 353.0 197.047302 311.0 266.860504 279.0 356.010986 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335855 PEPMASS=539.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 378.1887 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335855 SCANS=14316 50.962601 53.0 52.886299 44.0 53.335499 61.0 54.804501 47.0 57.5341 58.0 59.012501 337.0 61.9869 218.0 62.779301 63.0 71.012398 716.0 71.793602 47.0 73.027901 292.0 73.982903 52.0 75.033096 59.0 78.947601 54.0 83.012199 124.0 85.028099 364.0 89.022903 202.0 91.801903 105.0 96.968102 62.0 99.007202 108.0 101.0168 105.0 101.023003 999.0 102.207397 76.0 113.023003 391.0 121.737801 79.0 128.0336 87.0 135.043503 76.0 159.0289 101.0 161.023605 205.0 161.044403 494.0 179.034698 139.0 186.668396 52.0 213.124207 80.0 227.546204 64.0 300.624298 60.0 331.175415 459.0 400.437195 72.0 409.235596 77.0 485.856598 63.0 493.228607 971.0 503.190613 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335856 PEPMASS=274.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000291 Glutamine (delta mass: 129.0432 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_61NEG:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335856 SCANS=14317 65.330597 60.0 68.362801 60.0 71.780602 59.0 74.117401 61.0 75.250702 63.0 84.045799 100.0 96.835602 63.0 125.874001 149.0 127.052299 442.0 128.036301 999.0 145.062897 967.0 146.046997 74.0 152.961594 55.0 161.850998 82.0 175.018204 53.0 183.890594 63.0 194.094803 180.0 231.499695 55.0 238.085602 179.0 256.095886 117.0 274.10611 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335857 PEPMASS=473.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 324.1058 Da; putative annotation: 4-O-.beta.-Galactopyranosyl-D-mannopyranose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:12722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335857 SCANS=14318 44.993801 338.0 46.652199 387.0 54.571098 376.0 59.013901 920.0 71.014297 555.0 89.0252 887.0 101.025398 460.0 102.734001 372.0 103.637802 355.0 105.544502 377.0 131.033798 350.0 149.046799 595.0 168.809494 359.0 171.159897 338.0 173.496994 371.0 191.056305 401.0 341.033508 333.0 341.112213 999.0 473.153687 669.0 473.306305 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335858 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 144.0422 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335858 SCANS=14319 50.139 113.0 52.369598 133.0 57.033001 164.0 59.012402 700.0 68.818901 129.0 68.874702 131.0 71.012398 592.0 72.991699 215.0 73.028 374.0 84.0252 120.0 85.028 999.0 87.007301 449.0 87.0438 204.0 89.023102 346.0 94.690903 134.0 95.012497 198.0 99.007202 232.0 113.022697 560.0 117.017601 176.0 143.034103 310.0 270.130615 156.0 317.310303 146.0 319.066711 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335859 PEPMASS=351.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 178.0267 Da; putative annotation: Haematommic acid; putative formula: C9H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335859 SCANS=14320 56.3554 22.0 58.125801 23.0 58.5121 20.0 60.893398 20.0 75.171204 22.0 84.049896 22.0 85.028603 29.0 87.007698 51.0 93.0336 225.0 100.856003 23.0 109.028503 103.0 111.044098 88.0 114.363403 21.0 122.4757 25.0 123.044296 52.0 129.018906 28.0 133.028595 854.0 135.044296 178.0 137.0233 25.0 140.897903 23.0 149.023804 36.0 150.031097 61.0 151.038895 45.0 153.018402 36.0 155.034302 42.0 160.015594 31.0 161.023499 63.0 173.044907 999.0 177.0186 525.0 179.034195 107.0 191.055603 471.0 215.055695 392.0 216.410797 91.0 270.255005 23.0 303.503998 62.0 307.081512 56.0 318.009888 22.0 351.071686 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335860 PEPMASS=945.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 782.4092 Da; putative annotation: N/A; putative formula: C54H58N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335860 SCANS=14321 68.129898 56.0 71.012497 54.0 72.991699 25.0 73.027802 41.0 83.012299 39.0 85.028 36.0 87.007103 18.0 89.023003 91.0 101.023201 999.0 103.038696 119.0 113.022903 64.0 119.0336 68.0 125.023499 19.0 125.397903 14.0 127.038902 25.0 129.164093 15.0 131.033798 64.0 143.034103 377.0 145.049393 49.0 163.060303 802.0 205.071396 220.0 207.479294 14.0 229.071899 17.0 247.082199 583.0 265.093292 92.0 289.092194 19.0 307.104309 85.0 393.138214 29.0 453.109009 17.0 453.163086 96.0 471.171692 344.0 504.559601 15.0 522.689087 16.0 780.559326 15.0 899.46698 261.0 907.008179 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335861 PEPMASS=513.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 128.0951 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335861 SCANS=14322 50.5462 24.0 51.25 23.0 53.835602 22.0 67.655098 110.0 67.658997 61.0 108.168999 23.0 123.879097 23.0 127.0867 123.0 128.070297 30.0 145.097 224.0 166.860596 23.0 171.077194 118.0 206.464493 26.0 282.089294 113.0 283.098602 164.0 297.08139 42.0 297.11319 605.0 297.147003 32.0 308.067413 42.0 311.571686 25.0 323.056885 51.0 323.092499 634.0 469.197906 999.0 511.691101 25.0 513.182678 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335862 PEPMASS=799.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 620.3577 Da; putative annotation: N/A; putative formula: C36H60S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335862 SCANS=14323 59.012402 260.0 61.807899 67.0 62.6301 81.0 63.577599 64.0 71.012604 592.0 73.028099 104.0 85.028 116.0 87.0075 98.0 89.0233 381.0 94.9058 67.0 99.007301 92.0 101.0233 662.0 113.023697 361.0 119.033699 290.0 121.537003 62.0 137.707306 70.0 143.033798 145.0 147.095505 66.0 151.289001 68.0 161.044601 302.0 179.055801 111.0 199.382004 73.0 288.055786 71.0 335.101105 59.0 383.252686 86.0 467.797791 68.0 573.345581 348.0 642.939392 65.0 730.777283 72.0 735.397095 394.0 753.40979 999.0 799.405884 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335863 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl phthalate (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:3699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335863 SCANS=14324 52.804401 59.0 62.408501 68.0 70.987503 161.0 82.880096 67.0 83.012604 109.0 85.975601 66.0 93.033203 254.0 95.012398 88.0 97.065002 75.0 105.033203 145.0 107.048798 99.0 121.027496 169.0 123.007401 79.0 123.887398 75.0 133.028397 101.0 137.022598 188.0 149.024307 70.0 149.059204 152.0 161.023102 177.0 165.017807 284.0 175.074997 84.0 179.033295 103.0 193.0495 894.0 193.085297 104.0 193.121201 105.0 230.617294 69.0 237.040298 999.0 237.076599 316.0 237.113403 310.0 237.149597 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335864 PEPMASS=365.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 199.0844 Da; putative annotation: N/A; putative formula: C9H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_08-03:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335864 SCANS=14325 59.013 77.0 72.0448 46.0 84.008598 26.0 86.060699 122.0 94.065903 12.0 108.081703 21.0 120.081802 43.0 122.097504 28.0 124.076797 22.0 126.0924 17.0 134.061096 79.0 134.097595 28.0 136.076797 12.0 152.071899 10.0 154.087402 199.0 166.087296 999.0 178.0504 13.0 202.160202 12.0 209.118698 10.0 216.175797 16.0 241.123703 16.0 242.155304 12.0 245.166107 244.0 246.169403 38.0 259.181702 587.0 271.145386 15.0 285.113586 12.0 289.155914 19.0 303.172211 13.0 319.191986 66.0 320.195404 11.0 321.182404 162.0 365.171204 16.0 365.197205 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335865 PEPMASS=969.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 628.4511 Da; putative annotation: N/A; putative formula: C43H56N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335865 SCANS=14326 71.012497 188.0 78.957703 117.0 84.989197 107.0 89.023003 437.0 97.7192 89.0 101.023102 95.0 113.023399 139.0 119.033699 168.0 131.033707 29.0 141.016296 38.0 143.034195 75.0 152.994507 244.0 161.044998 117.0 179.056 369.0 180.058899 35.0 213.084305 27.0 221.154404 33.0 241.011505 126.0 255.232193 33.0 279.234711 27.0 281.248505 301.0 282.250793 70.0 283.265808 291.0 284.267487 90.0 303.23291 133.0 304.236694 70.0 325.184387 171.0 327.233307 159.0 328.237 37.0 341.108704 999.0 342.112091 248.0 343.113312 42.0 417.240906 37.0 419.257294 353.0 420.260803 212.0 421.263214 43.0 437.266602 105.0 438.270111 32.0 463.229187 67.0 583.317017 29.0 655.427124 41.0 747.497803 181.0 748.498291 234.0 749.509277 110.0 834.526672 63.0 835.533691 82.0 836.542297 39.0 886.550476 229.0 887.554504 941.0 969.612305 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335866 PEPMASS=825.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 676.2084 Da; putative annotation: N/A; putative formula: C27H40N4O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335866 SCANS=14327 59.012798 240.0 60.069302 148.0 71.012703 278.0 73.028198 243.0 75.007698 500.0 85.028297 257.0 89.023201 362.0 99.508202 157.0 101.023102 448.0 112.082497 141.0 113.0233 326.0 116.070503 645.0 117.018303 670.0 118.834099 145.0 128.033905 390.0 131.033905 224.0 179.056107 145.0 188.093201 380.0 215.323898 157.0 226.670105 141.0 437.739288 153.0 437.905792 153.0 441.125793 154.0 588.898804 160.0 825.25592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335867 PEPMASS=388.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 195.0399 Da; putative annotation: N/A; putative formula: C7HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335867 SCANS=14328 55.020199 251.0 59.0126 148.0 71.014603 265.0 72.992996 248.0 73.031403 227.0 85.029602 267.0 95.012199 141.0 103.002998 147.0 111.009201 204.0 113.0243 308.0 128.038101 164.0 129.0177 411.0 131.033005 332.0 157.014297 121.0 180.075607 130.0 183.121506 131.0 193.032806 369.0 202.123901 343.0 235.047607 555.0 235.057098 148.0 267.110596 316.0 309.049805 170.0 388.182587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335868 PEPMASS=576.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 397.32 Da; putative annotation: N/A; putative formula: C24H47NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F8:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335868 SCANS=14329 51.489799 127.0 59.013302 999.0 71.013298 338.0 89.0242 901.0 101.0243 344.0 113.0243 523.0 119.035301 285.0 122.567497 154.0 127.567101 148.0 178.797607 178.0 180.685394 182.0 187.096603 176.0 281.285889 221.0 321.151886 198.0 352.3237 779.0 396.313812 344.0 541.009277 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335869 PEPMASS=415.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 326.0854 Da; putative annotation: N/A; putative formula: C14H19N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335869 SCANS=14330 59.012798 341.0 60.536701 54.0 61.191299 69.0 69.231903 49.0 70.591103 62.0 71.012802 114.0 72.991699 55.0 76.724098 57.0 85.028099 126.0 87.007599 66.0 89.0233 999.0 92.314796 52.0 95.264702 55.0 96.958702 95.0 97.028198 75.0 101.023201 201.0 102.830101 52.0 113.023399 99.0 114.825104 54.0 119.033501 115.0 128.034103 179.0 129.018402 127.0 129.1521 50.0 131.033798 66.0 161.044601 134.0 177.038696 76.0 236.690994 55.0 237.061005 396.0 241.994095 75.0 253.092499 163.0 255.963806 55.0 317.147308 354.0 325.087097 67.0 415.054596 168.0 415.133789 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335870 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 190.0851 Da; putative annotation: N/A; putative formula: C9H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335870 SCANS=14331 54.326099 89.0 59.012798 999.0 61.987499 249.0 64.7696 87.0 71.012901 455.0 73.028603 93.0 75.007896 286.0 81.422897 82.0 81.9058 87.0 85.028503 234.0 85.406502 72.0 87.007698 119.0 89.023598 509.0 101.023399 863.0 101.940002 92.0 111.008003 114.0 113.023804 382.0 114.821999 112.0 119.034103 198.0 128.034698 228.0 131.034103 132.0 143.033493 87.0 161.0448 149.0 203.067001 84.0 207.087204 689.0 220.598694 222.0 314.661407 85.0 344.148712 74.0 369.103699 354.0 369.144989 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335871 PEPMASS=1705.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 958.3969 Da; putative annotation: N/A; putative formula: C49H62N6O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335871 SCANS=14332 89.024597 58.0 99.046303 237.0 101.023903 189.0 113.025597 192.0 119.035797 65.0 125.025002 98.0 131.034195 164.0 141.054901 72.0 143.034302 117.0 149.044098 24.0 153.055298 22.0 161.045395 260.0 179.055405 255.0 181.047501 21.0 201.082504 37.0 203.054504 98.0 221.068298 305.0 225.077896 21.0 243.047607 22.0 245.0616 49.0 261.096985 26.0 263.076691 122.0 303.107391 124.0 305.090698 47.0 323.099915 225.0 324.099213 25.0 341.108398 168.0 405.140686 34.0 449.125793 27.0 467.142212 128.0 485.1521 222.0 486.158386 23.0 503.157715 47.0 567.195496 53.0 585.205505 91.0 586.205505 23.0 589.175598 35.0 629.189392 333.0 630.210327 76.0 647.205017 207.0 648.213684 44.0 665.217773 48.0 667.240112 37.0 729.246704 714.0 730.254822 181.0 731.259827 26.0 747.254028 129.0 829.299316 999.0 830.307922 291.0 831.307373 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335872 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 173.0326 Da; putative annotation: N/A; putative formula: C6H7NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:8659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335872 SCANS=14333 67.029404 125.0 67.029701 206.0 67.0299 240.0 67.030197 170.0 80.037598 97.0 80.037903 137.0 80.0382 119.0 81.0448 222.0 81.045197 533.0 81.045502 872.0 81.045898 999.0 81.046204 701.0 81.0466 375.0 81.046898 107.0 82.029701 113.0 82.029999 107.0 93.044899 257.0 93.045303 470.0 93.0457 660.0 93.046204 568.0 93.0466 343.0 93.046997 134.0 101.071098 103.0 101.071602 174.0 101.072098 219.0 101.072502 165.0 101.072998 93.0 110.070702 157.0 110.071297 441.0 110.0718 746.0 110.072403 938.0 110.072899 709.0 110.073502 407.0 110.073997 128.0 127.050301 181.0 127.050903 283.0 127.051598 291.0 127.052299 189.0 128.035202 114.0 128.035904 100.0 137.035507 120.0 137.036301 94.0 154.059799 177.0 154.060699 450.0 154.0616 745.0 154.0625 883.0 154.0634 636.0 154.064301 350.0 154.065201 107.0 221.104507 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335873 PEPMASS=396.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 247.0517 Da; putative annotation: N/A; putative formula: C9H13NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335873 SCANS=14334 52.898499 24.0 59.013901 94.0 64.364998 28.0 66.703697 26.0 71.013901 301.0 73.029297 42.0 73.7724 29.0 74.479897 22.0 81.013298 27.0 85.029701 70.0 87.008904 28.0 89.024597 70.0 101.024597 175.0 113.024597 87.0 114.056198 999.0 128.367004 28.0 131.035004 208.0 133.799606 25.0 149.0448 28.0 183.634201 23.0 203.043304 53.0 216.597198 45.0 221.046295 71.0 221.1026 30.0 278.415009 23.0 279.76059 28.0 290.390808 27.0 304.826202 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335874 PEPMASS=725.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 564.098 Da; putative annotation: N/A; putative formula: C24H27N2O8P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335874 SCANS=14335 50.904202 26.0 55.018799 46.0 56.368698 20.0 57.034599 94.0 58.006001 34.0 59.013901 391.0 69.034599 77.0 69.921402 23.0 71.009499 38.0 71.013901 817.0 72.053802 21.0 72.993202 60.0 73.029701 177.0 78.959198 53.0 83.014 117.0 85.029701 431.0 87.008904 62.0 88.283897 21.0 89.024597 254.0 95.014 174.0 97.029701 198.0 99.0093 25.0 101.024597 404.0 111.854599 20.0 113.024498 707.0 115.040199 23.0 119.035301 81.0 125.024803 23.0 130.816803 21.0 143.035294 119.0 156.946106 27.0 161.030304 29.0 161.0457 999.0 174.951004 28.0 179.050705 299.0 221.046295 80.0 281.0466 31.0 341.062286 84.0 372.841797 29.0 383.066589 320.0 400.34729 25.0 425.071289 272.0 443.080688 38.0 545.093872 374.0 587.101807 62.0 674.250671 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335875 PEPMASS=585.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 390.1165 Da; putative annotation: N/A; putative formula: C19H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335875 SCANS=14336 57.033798 15.0 59.012798 38.0 71.0131 57.0 85.028801 17.0 97.065697 52.0 99.0084 117.0 100.0121 21.0 101.0243 26.0 109.029404 11.0 113.024597 24.0 121.029404 45.0 123.008202 24.0 125.097099 24.0 137.024902 54.0 137.096497 253.0 138.031998 23.0 139.039993 13.0 141.055496 26.0 153.055695 73.0 165.0186 270.0 166.998703 18.0 168.043503 13.0 180.043396 412.0 181.013702 44.0 181.048996 13.0 181.086304 45.0 182.021103 78.0 183.029495 34.0 183.066193 21.0 187.098099 23.0 195.065506 999.0 196.038101 17.0 197.044403 261.0 199.061493 13.0 199.098602 85.0 211.059799 11.0 243.087601 28.0 326.067688 37.0 341.087494 476.0 585.177612 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335876 PEPMASS=595.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 252.1383 Da; putative annotation: N/A; putative formula: C15H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:pool_neg:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335876 SCANS=14337 59.0131 999.0 71.013298 169.0 73.028999 195.0 78.264801 104.0 78.269203 111.0 81.721497 69.0 85.028999 111.0 89.024399 102.0 99.045303 102.0 101.0243 188.0 163.0616 89.0 165.128906 78.0 177.844696 70.0 207.138596 161.0 209.118805 319.0 251.128098 65.0 269.138794 560.0 313.035706 117.0 313.075104 368.0 349.64621 64.0 522.59729 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335877 PEPMASS=505.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335877 SCANS=14338 51.3498 120.0 53.113201 123.0 53.3437 117.0 57.080101 113.0 59.0131 449.0 59.971802 121.0 62.122299 108.0 62.16 104.0 66.583801 132.0 69.127502 118.0 71.013199 581.0 72.753899 123.0 79.820099 124.0 80.150497 118.0 85.028999 143.0 89.024101 999.0 90.099098 136.0 90.289803 128.0 91.480698 134.0 97.979103 126.0 98.211403 134.0 101.024101 538.0 103.112503 158.0 105.186401 153.0 109.213997 128.0 113.0242 137.0 117.637299 132.0 119.035004 250.0 131.035004 530.0 147.985107 164.0 149.045593 360.0 149.618103 123.0 159.5448 140.0 163.039505 182.0 165.557693 138.0 169.014297 312.0 170.914703 149.0 183.3759 172.0 185.614807 131.0 191.056595 315.0 243.793503 158.0 269.247498 163.0 273.265503 150.0 290.375885 156.0 291.859497 164.0 312.333191 166.0 322.300903 150.0 485.302307 168.0 493.101288 170.0 494.817108 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335878 PEPMASS=517.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 190.0475 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335878 SCANS=14339 54.827202 163.0 54.918201 165.0 58.119499 167.0 74.360703 217.0 79.208801 176.0 83.049797 368.0 85.758904 180.0 100.110298 176.0 114.112999 226.0 115.668503 233.0 121.029404 397.0 169.014297 441.0 185.575394 213.0 189.091797 329.0 199.445801 207.0 205.086899 999.0 230.412201 208.0 291.102386 677.0 300.997406 272.0 309.112793 264.0 311.128815 243.0 318.164398 206.0 323.58429 243.0 327.124207 857.0 340.1362 202.0 372.078094 203.0 420.650787 284.0 437.003998 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335879 PEPMASS=333.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 8.021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No5_EtOAc_71_1_746_sub:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335879 SCANS=14340 61.3269 105.0 79.956703 77.0 108.408699 88.0 119.047501 182.0 183.014603 922.0 183.085098 66.0 183.123795 68.0 184.025101 88.0 185.064301 66.0 197.032394 242.0 197.0513 220.0 197.094696 79.0 198.066605 75.0 219.384003 73.0 225.069901 77.0 241.498795 103.0 277.180603 71.0 281.185211 94.0 306.898285 75.0 324.197601 105.0 325.187714 999.0 325.25531 105.0 325.294403 77.0 326.18811 83.0 327.201904 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335880 PEPMASS=583.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 422.2876 Da; putative annotation: N/A; putative formula: C21H42O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335880 SCANS=14341 50.8297 92.0 59.012901 317.0 61.411201 98.0 67.624199 120.0 71.013199 343.0 71.128403 103.0 72.827797 107.0 73.028999 179.0 76.8629 103.0 83.013496 124.0 84.134598 103.0 85.029099 141.0 85.362801 93.0 89.316002 109.0 95.736801 106.0 96.015503 115.0 98.517403 108.0 101.024399 506.0 113.024399 262.0 122.969498 146.0 144.757401 122.0 161.045898 202.0 191.423996 153.0 191.729996 111.0 214.582397 107.0 221.067001 129.0 280.07251 141.0 375.276001 123.0 431.303101 119.0 501.251709 133.0 537.326904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335881 PEPMASS=491.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYPHENYL ACETIC ACID (delta mass: 340.1991 Da; putative annotation: N/A; putative formula: C22H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_50:scan:44649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335881 SCANS=14342 339.196899 403.0 359.247986 675.0 373.227814 267.0 395.237793 342.0 401.191895 427.0 401.252411 413.0 401.293793 47.0 401.561188 380.0 403.243988 619.0 403.250397 478.0 403.719513 446.0 417.219208 314.0 417.228912 413.0 417.238586 441.0 419.233704 338.0 419.236908 469.0 419.236908 624.0 419.240204 582.0 445.202911 399.0 445.219696 431.0 445.222992 310.0 445.239807 310.0 445.239807 394.0 445.249786 159.0 445.249786 347.0 446.242706 361.0 446.256195 422.0 446.50119 150.0 447.233398 342.0 447.233398 403.0 447.233398 488.0 447.236694 563.0 447.236694 643.0 447.240112 300.0 447.250214 943.0 447.334198 413.0 448.356293 136.0 449.194397 403.0 451.102295 94.0 463.243195 385.0 491.232513 310.0 491.235992 216.0 491.239502 446.0 491.239502 999.0 491.246613 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335882 PEPMASS=302.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 127.9238 Da; putative annotation: N/A; putative formula: O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335882 SCANS=14343 59.012402 352.0 64.951103 91.0 71.012299 121.0 75.007103 97.0 78.957802 47.0 85.027802 347.0 87.007103 87.0 89.023003 51.0 95.0121 114.0 99.007202 181.0 103.002098 94.0 103.918297 85.0 104.926003 43.0 110.023201 55.0 111.018097 73.0 113.022697 999.0 116.926697 164.0 117.0177 90.0 124.0056 46.0 127.0383 459.0 128.034302 55.0 129.017807 67.0 135.029602 256.0 138.908798 64.0 145.096207 110.0 156.919296 55.0 164.070404 47.0 164.929794 45.0 174.952896 49.0 175.023193 216.0 179.917099 66.0 187.106796 209.0 198.9375 368.0 206.010498 51.0 214.968796 85.0 216.948807 71.0 220.911896 156.0 220.994202 122.0 230.963196 53.0 243.060593 100.0 243.097 133.0 243.876999 120.0 258.960205 164.0 261.888611 257.0 267.071411 561.0 267.098206 151.0 303.070312 317.0 303.117706 257.0 303.191711 50.0 303.229706 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335883 PEPMASS=354.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 179.9489 Da; putative annotation: N/A; putative formula: C2H2N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:6061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335883 SCANS=14344 53.881401 102.0 57.0327 113.0 59.012501 812.0 71.012497 315.0 71.870598 110.0 72.897301 130.0 72.991501 141.0 75.007301 294.0 78.957703 286.0 85.028 805.0 89.0233 147.0 95.012299 215.0 95.5756 146.0 99.007202 314.0 113.022697 999.0 114.054398 347.0 117.017303 172.0 118.902397 266.0 120.010399 136.0 129.018097 129.0 175.022995 209.0 191.031204 132.0 215.648804 119.0 218.505707 116.0 229.1008 142.0 262.013702 122.0 265.7547 108.0 268.079987 147.0 273.031403 139.0 273.091095 172.0 273.666687 114.0 295.073212 127.0 354.953888 838.0 355.102814 533.0 355.186188 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335884 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 236.1048 Da; putative annotation: N/A; putative formula: C13H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335884 SCANS=14345 57.033501 399.0 59.012699 596.0 69.0336 303.0 71.012802 306.0 72.992104 976.0 73.028503 925.0 75.007698 293.0 83.012802 313.0 83.049301 231.0 85.028702 420.0 87.007797 788.0 87.043999 392.0 95.049202 315.0 97.028503 522.0 99.007698 300.0 99.044296 319.0 101.023598 390.0 109.028397 275.0 111.007896 281.0 111.043999 347.0 113.023598 446.0 115.039101 448.0 121.065102 294.0 123.044403 374.0 125.0233 358.0 125.059898 377.0 127.0392 320.0 133.065399 240.0 135.044098 308.0 135.080597 242.0 137.059998 333.0 139.0392 276.0 141.055099 298.0 149.059906 400.0 151.039001 300.0 153.055206 331.0 161.060303 361.0 163.076096 457.0 169.050705 233.0 175.075607 291.0 179.071106 290.0 189.091293 306.0 191.071106 243.0 193.086304 250.0 217.087601 293.0 219.309097 487.0 219.335602 348.0 235.097702 274.0 393.160889 234.0 429.1315 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335885 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 162.0893 Da; putative annotation: N/A; putative formula: C7H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335885 SCANS=14346 51.319599 23.0 54.307999 20.0 57.033699 177.0 57.0359 23.0 57.161098 26.0 59.013 245.0 61.0714 23.0 64.385498 21.0 66.036102 21.0 67.018204 64.0 71.013 136.0 72.078697 24.0 72.9879 25.0 75.008102 110.0 79.7052 24.0 83.013298 53.0 85.029099 126.0 89.024002 43.0 92.311096 26.0 96.146599 27.0 96.9925 25.0 97.029297 51.0 99.008598 115.0 100.865799 25.0 101.024498 49.0 111.008499 51.0 114.935997 39.0 116.9347 45.0 125.025101 38.0 129.019302 844.0 147.029694 999.0 151.0401 38.0 175.040604 28.0 193.0504 35.0 207.030502 35.0 237.040695 81.0 327.071014 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335886 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 44.0621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335886 SCANS=14347 80.963699 94.0 81.032898 23.0 83.048798 111.0 88.002602 25.0 94.028198 24.0 95.023697 20.0 95.048599 21.0 97.064499 60.0 99.043701 30.0 107.048599 28.0 109.028297 38.0 109.039299 29.0 109.064201 23.0 111.043701 33.0 113.059402 55.0 119.049004 65.0 121.028099 39.0 121.064301 20.0 122.036003 90.0 123.0439 48.0 124.039101 42.0 125.022903 22.0 125.042198 41.0 133.028 23.0 135.043793 147.0 135.080093 51.0 136.015503 44.0 137.059494 999.0 137.077103 25.0 137.095306 22.0 145.028 36.0 147.080093 83.0 149.023102 20.0 151.038498 20.0 157.049805 59.0 161.023193 182.0 163.039001 448.0 163.111298 29.0 165.091003 47.0 178.026001 24.0 181.0495 166.0 181.097504 24.0 181.121994 32.0 206.996201 47.0 207.0289 71.0 208.975906 52.0 225.007202 168.0 225.039993 91.0 225.076096 37.0 225.112396 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335887 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 32.0255 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335887 SCANS=14348 71.012398 999.0 72.991699 14.0 73.028 181.0 85.027901 34.0 87.007301 32.0 87.043503 13.0 89.022903 21.0 91.028702 13.0 97.028 47.0 99.043701 152.0 106.039703 17.0 115.002296 107.0 115.038597 47.0 118.039803 11.0 121.039299 14.0 129.090805 17.0 131.033905 12.0 131.089401 10.0 133.013107 17.0 133.039307 10.0 134.034607 21.0 143.033707 318.0 148.050201 36.0 157.050095 13.0 175.060303 54.0 175.095505 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335888 PEPMASS=211.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335888 SCANS=14349 81.032997 20.0 88.058296 15.0 88.893303 14.0 93.033203 25.0 95.012497 22.0 95.049004 16.0 96.958603 130.0 105.736504 15.0 107.048203 18.0 107.416603 16.0 108.020203 489.0 109.028198 73.0 121.028099 150.0 123.007401 30.0 123.0438 212.0 123.0802 28.0 124.015099 158.0 131.033798 97.0 137.023102 186.0 137.417007 14.0 139.038406 137.0 146.987503 16.0 149.022995 34.0 149.730896 12.0 152.0103 999.0 165.018402 69.0 167.033905 267.0 167.059601 36.0 167.082108 30.0 170.986298 23.0 181.173599 14.0 196.001205 76.0 210.991104 82.0 211.024307 408.0 211.042999 49.0 211.060394 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335889 PEPMASS=194.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 27.0211 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335889 SCANS=14350 77.956596 92.0 81.044296 302.0 82.028297 335.0 82.039299 104.0 86.023003 109.0 90.008598 92.0 90.440804 73.0 91.028702 999.0 94.028503 174.0 95.023399 198.0 96.007698 178.0 97.0392 90.0 98.034103 93.0 105.044098 105.0 107.023102 120.0 108.044403 109.0 109.039398 254.0 110.0233 212.0 110.034599 111.0 120.044296 174.0 121.039101 247.0 123.044098 365.0 123.055099 877.0 124.040001 194.0 124.0495 150.0 125.034401 128.0 127.049896 95.0 135.018997 118.0 137.034698 198.0 140.024399 309.0 154.026901 207.0 158.845703 124.0 167.034698 611.0 176.045593 108.0 194.045593 199.0 194.080704 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335890 PEPMASS=965.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rebaudioside B (delta mass: 162.0581 Da; putative annotation: N/A; putative formula: C12H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335890 SCANS=14351 71.013901 35.0 85.029602 18.0 89.024597 23.0 89.264801 49.0 89.268303 11.0 101.024498 35.0 113.024498 34.0 119.035103 11.0 143.035095 11.0 200.841797 12.0 317.212708 208.0 413.233887 68.0 443.244385 14.0 461.254913 19.0 479.265411 70.0 623.31012 25.0 641.320312 199.0 803.375488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335891 PEPMASS=853.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 660.352 Da; putative annotation: N/A; putative formula: C37H56O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335891 SCANS=14352 62.1698 141.0 64.732697 145.0 69.976997 115.0 70.2892 110.0 70.436501 128.0 71.012901 756.0 72.992104 392.0 73.028603 114.0 73.4515 151.0 75.007698 356.0 75.081001 107.0 80.133102 107.0 85.028503 558.0 88.0336 111.0 89.023598 192.0 92.537598 124.0 95.012802 175.0 99.007797 230.0 101.023598 177.0 103.002701 225.0 110.357697 122.0 112.984703 241.0 113.023499 999.0 114.514999 126.0 142.195908 129.0 157.013596 119.0 163.712097 112.0 175.024002 150.0 193.0354 552.0 196.859497 117.0 239.138702 129.0 240.394196 131.0 240.8284 126.0 303.506592 511.0 351.057495 438.0 583.007385 130.0 643.325623 161.0 693.512024 124.0 800.541626 160.0 801.544128 154.0 846.548523 118.0 850.475098 132.0 853.385193 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335892 PEPMASS=692.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.7612 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_3:scan:7327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335892 SCANS=14353 237.222504 17.0 263.238098 25.0 364.35849 22.0 365.342712 17.0 390.374603 59.0 406.368988 16.0 598.593384 11.0 614.588074 20.0 616.603577 41.0 646.614014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335893 PEPMASS=183.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 1.9956 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B4_523:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335893 SCANS=14354 56.710701 23.0 59.013 119.0 68.995102 283.0 71.013199 85.0 73.028801 61.0 75.534599 26.0 76.208702 24.0 78.965302 44.0 89.023804 26.0 91.039902 39.0 96.976196 28.0 98.971802 405.0 100.244499 23.0 100.967796 74.0 101.001701 31.0 101.0243 391.0 101.922997 27.0 103.193497 25.0 109.417397 25.0 112.985603 485.0 113.024101 62.0 117.345398 27.0 122.968903 24.0 128.049301 25.0 131.035095 116.0 143.035004 34.0 146.868698 101.0 148.225494 25.0 148.865494 37.0 151.388504 26.0 161.046204 49.0 162.931396 36.0 163.047501 34.0 163.061295 999.0 182.860703 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335894 PEPMASS=515.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 333.9834 Da; putative annotation: N/A; putative formula: C12H6N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335894 SCANS=14355 56.749901 16.0 59.0135 183.0 59.921398 19.0 64.269203 21.0 66.872803 18.0 71.013603 152.0 73.029404 142.0 81.008301 18.0 83.013702 38.0 85.029099 26.0 86.348099 20.0 87.008499 60.0 89.0243 209.0 90.150703 20.0 92.064301 40.0 97.029404 144.0 101.0242 568.0 101.030602 36.0 103.040398 30.0 111.008797 48.0 113.024399 59.0 115.040001 54.0 119.034698 140.0 125.024002 24.0 143.034897 84.0 145.050507 34.0 161.045197 177.0 163.060806 255.0 191.019699 103.0 200.335999 19.0 205.071503 999.0 205.090393 39.0 211.001007 207.0 213.360397 20.0 235.346298 23.0 247.081894 158.0 265.09491 25.0 287.343994 22.0 323.03009 165.0 325.1138 43.0 367.124786 183.0 409.134186 107.0 437.1297 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335895 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of o_hydroxy_hippuric_acid (delta mass: 53.0264 Da; putative annotation: N/A; putative formula: C3H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:106_p12_0min_VM_UR_Claudia_r1_DDA_NEG:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335895 SCANS=14356 54.500801 442.0 54.504101 394.0 54.505699 224.0 54.508801 287.0 54.512199 845.0 54.514999 665.0 54.5182 370.0 54.524799 999.0 54.529701 768.0 54.533501 720.0 54.5359 506.0 54.538799 263.0 54.541401 465.0 54.5438 302.0 54.546001 251.0 54.548199 331.0 54.552799 555.0 54.5555 246.0 54.559601 676.0 54.564602 236.0 54.571201 552.0 54.578701 231.0 54.5811 403.0 54.592899 406.0 54.6022 337.0 54.604698 278.0 54.616199 222.0 70.013298 383.0 70.017303 415.0 70.030403 540.0 70.033501 760.0 70.039101 341.0 70.044098 330.0 70.047203 287.0 70.055199 333.0 70.066597 355.0 70.0728 229.0 70.082001 447.0 70.098602 287.0 85.256798 229.0 85.269897 471.0 93.210999 273.0 93.235603 581.0 93.286201 266.0 93.309898 264.0 120.389 230.0 130.214203 310.0 130.2556 299.0 143.2724 324.0 146.061005 884.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335896 PEPMASS=705.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 526.3161 Da; putative annotation: N/A; putative formula: C30H54O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335896 SCANS=14357 59.012901 675.0 61.805 161.0 62.859501 139.0 71.012901 701.0 73.028603 182.0 75.007896 755.0 85.028603 294.0 89.023399 271.0 93.396301 143.0 101.023499 999.0 103.039299 296.0 112.984802 268.0 113.023499 387.0 119.034103 182.0 149.044205 160.0 151.461807 169.0 161.044907 368.0 269.974091 161.0 303.503998 548.0 360.443909 163.0 627.337219 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335897 PEPMASS=462.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 147.04 Da; putative annotation: N/A; putative formula: C3HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335897 SCANS=14358 62.380299 22.0 62.930099 19.0 70.416496 17.0 70.638901 16.0 71.013298 23.0 74.3358 17.0 74.789001 18.0 76.306 16.0 85.028999 39.0 92.064903 25.0 95.013298 22.0 108.021698 580.0 109.0299 936.0 110.032799 392.0 117.034302 157.0 118.038002 92.0 119.050301 104.0 120.0532 71.0 123.008797 34.0 123.045601 23.0 133.029297 35.0 145.029495 332.0 146.032898 220.0 152.011398 482.0 153.019302 717.0 154.022903 301.0 161.024307 42.0 161.8246 22.0 162.028 37.0 163.028305 24.0 163.040604 51.0 179.668701 20.0 315.071808 414.0 316.075592 676.0 394.492798 22.0 418.120605 26.0 462.111206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335898 PEPMASS=549.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 370.1055 Da; putative annotation: N/A; putative formula: C13H26N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C2:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335898 SCANS=14359 59.013302 712.0 59.174301 116.0 71.013397 368.0 73.0289 136.0 77.446098 124.0 85.007103 133.0 89.0242 768.0 91.917801 277.0 93.034302 152.0 99.900299 114.0 101.024498 502.0 103.925797 116.0 113.024498 219.0 116.928497 153.0 118.924103 148.0 125.024696 328.0 131.035294 178.0 149.024902 372.0 149.045502 189.0 153.019806 313.0 154.026993 726.0 161.024994 125.0 167.034897 375.0 168.042801 284.0 169.050201 694.0 177.019699 329.0 195.030899 156.0 207.696899 138.0 217.087097 193.0 359.1138 226.0 387.108185 999.0 549.157776 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335899 PEPMASS=288.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 113.9429 Da; putative annotation: N/A; putative formula: C3OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:6266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335899 SCANS=14360 57.0331 46.0 59.012299 434.0 71.012299 100.0 72.991699 21.0 73.028198 25.0 75.007301 110.0 80.963898 28.0 85.027901 507.0 87.007301 53.0 89.023003 50.0 95.012199 179.0 96.968002 21.0 99.007202 192.0 100.932198 37.0 103.002197 73.0 104.063499 20.0 112.936302 663.0 113.022697 999.0 113.911301 21.0 114.0261 28.0 115.002098 25.0 115.919296 50.0 117.017899 58.0 125.059502 22.0 129.018005 50.0 130.942596 42.0 131.069595 106.0 140.070297 63.0 141.014603 19.0 142.975693 31.0 148.041794 292.0 155.117294 98.0 157.012604 20.0 175.022903 193.0 197.127808 62.0 199.106705 41.0 203.1203 184.0 207.965698 48.0 209.080399 52.0 221.200302 27.0 221.222198 35.0 229.038193 45.0 241.118195 54.0 244.906799 20.0 245.133194 47.0 247.109604 28.0 288.967102 91.0 289.032501 94.0 289.120789 518.0 289.159912 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335900 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 190.0474 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060147:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335900 SCANS=14361 168.422607 50.0 171.273605 43.0 175.024506 245.0 184.291595 46.0 192.611404 48.0 206.570801 42.0 217.494598 44.0 340.444092 39.0 343.46521 43.0 344.124512 73.0 345.133209 999.0 359.148987 944.0 379.556 48.0 398.307587 51.0 426.463013 49.0 432.553497 42.0 446.788208 49.0 475.161285 105.0 504.915894 60.0 517.175781 83.0 522.398193 46.0 522.560181 46.0 525.822205 83.0 525.887512 199.0 525.945129 278.0 525.988586 557.0 526.041626 101.0 526.086975 311.0 534.226379 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335901 PEPMASS=139.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 27.9316 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN01_NEGATIVE:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335901 SCANS=14362 50.2355 14.0 50.313999 14.0 69.007896 22.0 75.1632 16.0 76.0214 107.0 95.933098 999.0 96.940903 60.0 97.002998 695.0 98.035004 20.0 112.002296 34.0 112.050301 888.0 123.997704 54.0 139.983398 812.0 139.996597 57.0 140.008408 89.0 140.017303 143.0 140.024902 36.0 140.035797 33.0 140.045303 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335902 PEPMASS=1092.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 342.1189 Da; putative annotation: N/A; putative formula: C14H14N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-1_Neg_high:scan:7908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335902 SCANS=14363 178.289703 31.0 178.291 39.0 178.292297 28.0 205.192993 20.0 205.194595 23.0 205.196198 19.0 259.237091 29.0 259.239288 52.0 259.241608 68.0 259.243805 53.0 259.246094 30.0 303.213104 19.0 303.216003 25.0 303.218811 32.0 303.221588 100.0 303.224487 339.0 303.227295 667.0 303.230103 999.0 303.233002 943.0 303.235809 593.0 303.238708 269.0 303.241486 73.0 303.244293 20.0 446.291809 26.0 446.296906 45.0 446.302002 59.0 446.307007 45.0 446.312103 26.0 464.294098 20.0 464.299408 68.0 464.30481 126.0 464.310211 179.0 464.315613 156.0 464.320892 95.0 464.326294 38.0 750.499695 40.0 750.510681 141.0 750.521729 320.0 750.532776 513.0 750.543823 556.0 750.55481 376.0 750.565918 193.0 750.576904 56.0 750.621094 20.0 1092.655518 34.0 1092.674927 85.0 1092.694336 140.0 1092.713745 158.0 1092.733032 109.0 1092.752441 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335903 PEPMASS=274.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 18.0157 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335903 SCANS=14364 72.921501 55.0 118.202797 55.0 137.010101 78.0 139.130005 62.0 168.809799 57.0 186.754807 57.0 190.049698 95.0 212.032501 281.0 215.681305 53.0 226.013 64.0 256.02301 999.0 274.033112 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335904 PEPMASS=277.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 98.0185 Da; putative annotation: N/A; putative formula: C5H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_PQC_2x_HILICneg:scan:10284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335904 SCANS=14365 71.014297 393.0 85.010399 105.0 90.062599 83.0 113.025299 233.0 115.021004 494.0 127.020302 247.0 157.031998 353.0 171.946304 130.0 187.042206 999.0 192.992401 99.0 212.835403 133.0 217.054596 202.0 276.992798 194.0 277.073608 914.0 277.184692 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335905 PEPMASS=639.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 478.3518 Da; putative annotation: N/A; putative formula: C26H46N4O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-03:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335905 SCANS=14366 53.0168 29.0 53.3755 32.0 54.310299 31.0 54.492001 33.0 54.776798 30.0 55.018101 48.0 59.013 472.0 62.1329 33.0 62.534801 34.0 63.911999 33.0 64.788101 34.0 67.185402 33.0 71.0131 579.0 72.9925 34.0 73.028801 365.0 83.013298 76.0 85.028999 208.0 85.732101 36.0 87.0084 65.0 87.591301 40.0 89.024002 321.0 91.039597 985.0 91.042297 60.0 91.912598 62.0 95.013603 118.0 97.029198 73.0 99.008598 75.0 101.0242 999.0 102.027603 52.0 112.985603 159.0 113.024399 594.0 125.0243 172.0 152.520996 37.0 161.045502 472.0 162.048996 49.0 164.929092 92.0 171.1026 86.0 200.117798 40.0 211.134201 40.0 212.751602 40.0 226.768494 38.0 235.082306 105.0 238.621597 44.0 253.094696 45.0 321.07489 43.0 330.800293 43.0 345.686707 46.0 452.647186 38.0 508.423615 47.0 593.392578 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335906 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ112_neg_1:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335906 SCANS=14367 57.033699 37.0 59.012901 72.0 71.012901 30.0 72.992203 21.0 73.028603 31.0 81.033798 21.0 83.049301 25.0 85.028801 37.0 87.007797 94.0 91.018303 21.0 93.033501 43.0 95.049698 17.0 97.028603 18.0 106.041496 45.0 107.049202 402.0 108.020798 31.0 109.028702 30.0 109.0653 41.0 111.044502 17.0 113.023598 19.0 121.028603 66.0 121.065102 17.0 123.044197 34.0 123.080498 37.0 125.060097 19.0 133.065002 228.0 133.076202 18.0 133.101898 27.0 135.044601 56.0 135.080597 29.0 137.060394 39.0 137.096603 17.0 147.045303 21.0 149.059998 481.0 151.039703 60.0 151.075699 120.0 151.112396 84.0 177.055099 588.0 177.090897 78.0 177.129303 20.0 179.034302 999.0 195.066193 166.0 195.101196 145.0 195.137695 25.0 221.046005 39.0 221.098801 66.0 239.028107 32.0 239.056503 705.0 239.092697 252.0 239.126907 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335907 PEPMASS=233.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0303 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ165_neg_1:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335907 SCANS=14368 70.944702 67.0 79.496498 83.0 108.404999 74.0 127.037003 71.0 145.066193 86.0 147.044601 80.0 152.161102 70.0 153.091293 616.0 161.024307 144.0 161.059998 95.0 162.170807 69.0 179.757095 81.0 181.573898 71.0 189.018707 343.0 189.055298 167.0 189.091797 514.0 189.128296 248.0 197.080795 110.0 205.013107 90.0 218.0 117.0 218.025101 647.0 232.983597 131.0 233.007401 280.0 233.057098 284.0 233.082901 362.0 233.1185 604.0 233.154297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335908 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 224.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S070:scan:8086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335908 SCANS=14369 108.046402 53.0 111.045097 54.0 113.025803 41.0 121.025398 14.0 122.0355 28.0 135.044403 89.0 137.061905 231.0 138.033295 45.0 166.015305 16.0 175.034195 34.0 181.035904 646.0 181.047302 325.0 181.062897 35.0 182.044998 130.0 182.054596 17.0 194.041504 18.0 197.062302 108.0 204.979095 37.0 258.992401 163.0 259.990692 62.0 260.184387 125.0 261.004913 999.0 261.020386 42.0 262.009613 42.0 262.076385 62.0 273.137604 21.0 294.156097 66.0 303.070496 110.0 303.086487 67.0 304.084686 89.0 479.131287 28.0 479.152893 84.0 480.103607 84.0 481.09729 195.0 481.177612 308.0 482.116089 392.0 483.204895 112.0 484.154205 141.0 485.109802 461.0 485.147888 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335909 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 162.0545 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_18_HILICneg:scan:14273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335909 SCANS=14370 48.089298 239.0 51.702702 244.0 59.014198 583.0 65.491096 253.0 71.014503 263.0 73.0298 390.0 73.661903 201.0 76.216599 199.0 89.024597 392.0 97.030701 239.0 101.024902 629.0 113.024902 359.0 119.0355 305.0 125.184196 232.0 142.187805 225.0 161.045197 999.0 162.049194 299.0 179.056702 444.0 221.067398 322.0 341.042603 241.0 355.604401 229.0 383.118286 249.0 404.829498 225.0 426.135986 305.0 455.714386 231.0 546.174988 442.0 546.736816 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335910 PEPMASS=400.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.0918 Da; putative annotation: N/A; putative formula: C9H11N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335910 SCANS=14371 43.0145 24.0 44.999199 47.0 57.9748 399.0 59.011002 411.0 60.017101 24.0 61.987301 24.0 71.011803 302.0 72.012497 24.0 73.027298 24.0 75.005302 24.0 80.047203 20.0 82.027 20.0 83.012604 47.0 85.026001 118.0 86.031998 47.0 87.004601 71.0 89.020401 999.0 90.024399 95.0 95.009201 47.0 97.026703 144.0 100.037003 95.0 101.020599 148.0 107.031601 24.0 111.000603 24.0 112.008202 24.0 113.021896 446.0 114.0252 128.0 115.037399 158.0 119.034302 566.0 120.032997 47.0 124.035301 71.0 125.026398 47.0 131.035294 95.0 132.036301 24.0 141.010696 24.0 142.047302 233.0 143.033905 95.0 144.039093 24.0 149.0457 71.0 150.051102 24.0 159.031906 24.0 160.054398 118.0 161.042694 243.0 162.0466 47.0 179.056793 484.0 180.056793 71.0 221.064499 285.0 226.057098 24.0 263.092896 24.0 340.126709 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335911 PEPMASS=279.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 36.027 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-75_NEG:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335911 SCANS=14372 65.813698 29.0 67.912903 35.0 68.563499 31.0 70.422096 35.0 76.627502 36.0 79.700302 35.0 108.684196 37.0 113.024498 97.0 117.036201 171.0 121.380798 39.0 122.992897 34.0 136.176605 38.0 137.035904 38.0 141.621201 35.0 144.414795 38.0 161.044601 55.0 167.020294 34.0 183.443802 42.0 187.041901 44.0 189.056198 999.0 219.067703 353.0 237.587799 36.0 240.276993 34.0 243.060394 482.0 246.773193 38.0 274.256104 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335912 PEPMASS=624.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 473.1689 Da; putative annotation: N/A; putative formula: C17H35N3O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C7:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335912 SCANS=14373 50.9529 186.0 51.957001 178.0 56.059502 194.0 57.3848 226.0 57.387699 199.0 59.013401 999.0 71.013397 537.0 89.024399 877.0 101.018799 268.0 101.024696 778.0 113.024696 346.0 119.035004 334.0 138.033295 289.0 151.070404 235.0 153.056305 567.0 170.777298 277.0 191.349503 279.0 224.181793 266.0 247.708893 274.0 368.759796 256.0 404.145599 307.0 419.172791 637.0 530.044189 334.0 531.790222 272.0 545.683777 284.0 581.224182 661.0 608.015686 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335913 PEPMASS=435.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 128.012 Da; putative annotation: N/A; putative formula: C6H8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060102:scan:4572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335913 SCANS=14374 137.071899 106.0 163.047302 16.0 165.000198 139.0 229.099503 13.0 253.076004 59.0 253.976807 11.0 269.15979 196.0 270.054596 11.0 271.071198 68.0 289.077087 999.0 297.198395 41.0 308.968506 38.0 315.014801 27.0 324.938995 12.0 325.963501 12.0 341.090912 95.0 347.300812 15.0 388.909302 10.0 391.118713 101.0 392.131714 16.0 417.215698 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335914 PEPMASS=303.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 170.1138 Da; putative annotation: N/A; putative formula: C3H10N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:4456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335914 SCANS=14375 50.435001 30.0 58.566399 32.0 59.012402 558.0 71.008904 45.0 71.012299 318.0 72.384102 28.0 73.028099 68.0 80.963699 75.0 80.968201 31.0 85.027901 61.0 92.657204 82.0 92.6632 126.0 97.028503 53.0 101.059402 45.0 105.412003 38.0 115.038902 999.0 115.047096 40.0 139.111801 755.0 145.049698 598.0 187.0578 36.0 193.1595 385.0 206.147202 34.0 211.169998 46.0 220.520798 34.0 237.149902 708.0 251.964706 33.0 255.160797 47.0 257.175415 43.0 257.936798 34.0 264.71521 35.0 285.154114 233.0 303.164886 650.0 303.218994 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335915 PEPMASS=375.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5_neg:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335915 SCANS=14376 59.0131 105.0 82.727402 101.0 148.1651 110.0 150.031494 562.0 151.039597 100.0 160.188095 110.0 165.055206 999.0 166.058701 136.0 179.034195 126.0 179.070801 190.0 183.911499 128.0 224.3452 174.0 330.111389 180.0 345.134186 343.0 375.144409 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335916 PEPMASS=375.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 153.9938 Da; putative annotation: N/A; putative formula: C3H6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_14b_NEG:scan:3019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335916 SCANS=14377 57.033699 11.0 59.012798 19.0 71.049202 346.0 71.053596 18.0 78.917999 58.0 78.957901 26.0 79.956299 21.0 80.915901 93.0 80.963997 25.0 96.959099 38.0 107.049103 22.0 121.028503 200.0 134.036407 418.0 135.044205 22.0 147.007996 49.0 149.096207 91.0 152.985596 58.0 165.018295 20.0 175.075394 14.0 177.091599 119.0 193.086105 15.0 220.686707 30.0 220.712708 10.0 221.081604 999.0 227.106995 12.0 287.202911 21.0 303.159302 15.0 317.167786 16.0 331.153687 13.0 331.192291 28.0 374.752502 23.0 375.07309 16.0 375.174988 53.0 375.220215 29.0 375.269989 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335917 PEPMASS=995.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 816.3986 Da; putative annotation: N/A; putative formula: C49H56N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335917 SCANS=14378 59.013199 999.0 65.253403 149.0 65.722801 147.0 65.851303 141.0 71.013397 821.0 73.0289 319.0 79.683403 132.0 85.028999 260.0 85.244797 132.0 87.402199 173.0 89.024101 622.0 94.026604 151.0 98.404602 161.0 101.0243 678.0 113.024498 545.0 119.034897 426.0 179.056107 409.0 221.066895 378.0 273.440491 175.0 441.60199 218.0 464.641388 191.0 671.349426 182.0 777.988586 185.0 953.836914 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335918 PEPMASS=824.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 631.31 Da; putative annotation: N/A; putative formula: C45H37N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:7909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335918 SCANS=14379 59.012299 171.0 60.431499 97.0 64.908203 76.0 65.071701 84.0 70.290001 79.0 71.012199 184.0 72.9916 664.0 75.9207 95.0 84.658501 92.0 85.028 256.0 89.022903 156.0 101.023399 107.0 103.002197 150.0 105.017899 192.0 113.023003 999.0 114.026199 140.0 123.521698 104.0 131.033707 116.0 161.007507 255.0 167.554901 113.0 175.023407 147.0 193.035202 803.0 194.038406 108.0 217.298904 125.0 305.156097 107.0 331.225403 120.0 407.826813 107.0 518.157227 127.0 584.026123 104.0 637.183594 106.0 662.331726 365.0 710.124207 105.0 778.927185 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335919 PEPMASS=951.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 758.3533 Da; putative annotation: N/A; putative formula: C42H54N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-B-CC:scan:6722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335919 SCANS=14380 69.925102 55.0 71.012299 209.0 72.991699 396.0 73.481499 51.0 85.028 105.0 89.022797 157.0 92.109299 372.0 95.012398 66.0 101.023201 122.0 103.002403 189.0 106.364601 59.0 113.023003 536.0 129.552597 54.0 131.033707 139.0 193.034393 999.0 193.050201 104.0 202.884399 69.0 491.769592 62.0 823.375183 253.0 903.322815 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335920 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 40.0309 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335920 SCANS=14381 53.406101 21.0 55.1432 23.0 57.033901 999.0 59.013199 522.0 71.013496 209.0 72.992798 38.0 73.028999 31.0 83.013496 47.0 84.286797 22.0 86.686096 24.0 89.0242 123.0 89.482399 24.0 94.013802 26.0 94.994698 36.0 99.045097 615.0 101.0243 304.0 111.589897 26.0 113.0243 58.0 119.034897 50.0 123.045197 49.0 125.024498 155.0 149.046005 29.0 161.0457 37.0 179.055893 52.0 213.377502 24.0 232.832794 25.0 247.119003 33.0 391.160309 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335921 PEPMASS=208.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Formyl-2-hydroxybenzoic acid (delta mass: 43.0177 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335921 SCANS=14382 65.002098 37.0 67.0177 16.0 93.033302 854.0 121.028198 581.0 134.035995 31.0 135.0439 236.0 137.023102 15.0 148.015396 61.0 149.023193 508.0 152.0103 84.0 163.038803 291.0 164.046707 23.0 165.018097 223.0 167.033707 17.0 169.049393 38.0 193.013107 999.0 207.028793 11.0 208.036606 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335922 PEPMASS=388.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 47.7411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335922 SCANS=14383 59.012402 999.0 61.9869 25.0 66.177803 60.0 71.012398 36.0 89.022903 149.0 101.023003 35.0 113.022903 35.0 119.033401 57.0 125.095703 31.0 141.016098 11.0 143.034103 13.0 157.122803 29.0 161.044693 37.0 164.034302 24.0 171.101807 26.0 179.055603 171.0 180.058701 24.0 255.233795 19.0 279.232208 211.0 280.237915 73.0 281.248108 386.0 283.242401 43.0 283.265411 85.0 284.267212 326.0 285.269989 32.0 327.232605 81.0 328.237488 43.0 328.284302 41.0 341.108307 403.0 342.111603 151.0 343.112915 24.0 388.156586 127.0 388.253815 92.0 388.301514 26.0 388.330597 12.0 389.101105 23.0 389.159393 34.0 389.181213 77.0 389.272308 33.0 389.304688 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335923 PEPMASS=568.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 375.095 Da; putative annotation: N/A; putative formula: C18H17NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335923 SCANS=14384 54.282902 180.0 59.013699 876.0 69.116203 223.0 71.013802 833.0 72.993202 997.0 73.029404 259.0 74.5998 172.0 78.959198 999.0 82.2257 196.0 84.136101 214.0 85.029999 235.0 85.478104 206.0 89.622803 186.0 93.071098 206.0 100.366402 188.0 112.6325 221.0 113.025398 420.0 119.109299 185.0 134.696899 212.0 164.4823 230.0 193.035797 821.0 334.03421 249.0 377.820099 213.0 396.115295 993.0 429.895386 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335924 PEPMASS=576.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 383.1745 Da; putative annotation: N/A; putative formula: C23H21N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335924 SCANS=14385 57.034302 213.0 59.013599 999.0 65.285301 161.0 67.5756 139.0 69.742599 147.0 71.013901 879.0 72.993202 572.0 79.423897 127.0 85.0299 919.0 91.990196 183.0 95.014198 166.0 101.871201 130.0 103.402901 132.0 113.025597 891.0 175.025208 205.0 193.036804 713.0 294.832886 144.0 317.6026 148.0 405.042297 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335925 PEPMASS=421.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 272.1626 Da; putative annotation: N/A; putative formula: C14H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335925 SCANS=14386 58.004398 38.0 59.012299 619.0 59.541801 35.0 59.978199 38.0 61.500599 41.0 62.157101 31.0 71.012299 577.0 73.027802 170.0 78.957802 46.0 83.012001 42.0 83.048798 72.0 85.027901 125.0 87.007004 56.0 89.017799 70.0 89.022903 999.0 95.8675 40.0 99.007202 179.0 101.022903 454.0 108.020302 69.0 111.080002 59.0 113.023102 263.0 113.519096 45.0 119.033501 294.0 123.043503 58.0 125.023102 62.0 131.033401 127.0 137.0233 62.0 143.033203 53.0 149.044495 230.0 151.039398 63.0 152.9953 37.0 155.070496 69.0 157.848206 48.0 160.031799 41.0 161.045197 45.0 165.054901 205.0 174.956696 45.0 175.748199 43.0 179.056198 59.0 191.055405 54.0 195.065506 88.0 199.318497 44.0 265.440491 44.0 268.685394 44.0 285.028687 216.0 373.129211 67.0 395.001892 41.0 403.138 116.0 421.101898 67.0 421.205414 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335926 PEPMASS=563.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 402.0547 Da; putative annotation: N/A; putative formula: C17H15N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335926 SCANS=14387 44.996201 16.0 59.011101 24.0 71.014503 24.0 73.026497 39.0 81.028999 16.0 83.006798 24.0 87.005302 16.0 89.022499 84.0 97.027702 87.0 101.021698 369.0 113.020401 31.0 115.035797 52.0 119.031303 65.0 125.015602 16.0 143.027695 151.0 161.043701 999.0 177.031097 16.0 179.050705 330.0 185.046494 16.0 221.067001 177.0 263.0737 196.0 281.088196 164.0 341.115601 85.0 383.12619 357.0 405.104095 16.0 425.126587 97.0 443.152191 24.0 503.159393 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335927 PEPMASS=192.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_F:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335927 SCANS=14388 59.012402 21.0 64.017799 12.0 71.636002 11.0 92.049103 173.0 96.044197 17.0 104.049103 42.0 106.028503 157.0 120.044197 328.0 121.028503 25.0 121.0476 13.0 124.038597 18.0 132.010803 11.0 134.024002 22.0 146.023697 38.0 147.031601 75.0 147.055695 11.0 148.039307 999.0 149.042892 51.0 163.026596 41.0 174.0186 11.0 174.058304 209.0 175.042404 942.0 191.107193 30.0 192.0298 16.0 192.068893 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335928 PEPMASS=481.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 288.0132 Da; putative annotation: N/A; putative formula: C11H4N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:10523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335928 SCANS=14389 54.103901 35.0 57.034401 100.0 59.013599 459.0 71.013603 335.0 72.992897 226.0 73.029198 109.0 75.008499 446.0 76.944603 29.0 78.9589 59.0 85.029297 605.0 87.008499 278.0 87.982803 30.0 89.0242 97.0 95.013802 92.0 96.960503 38.0 97.029701 66.0 99.008598 176.0 101.024399 62.0 103.003502 134.0 113.0243 852.0 114.360199 30.0 115.003601 92.0 117.019203 97.0 117.694504 33.0 129.019501 72.0 131.051407 32.0 133.0289 33.0 152.996002 61.0 159.0457 90.0 175.024597 164.0 178.286102 56.0 193.035904 57.0 224.066101 54.0 225.060898 89.0 255.233704 397.0 256.236908 204.0 259.008789 81.0 260.988586 406.0 277.019806 65.0 283.263702 36.0 287.004211 372.0 304.007812 73.0 305.015289 999.0 481.047791 550.0 481.284393 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335929 PEPMASS=403.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 192.0782 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335929 SCANS=14390 55.017601 94.0 57.033298 47.0 59.012501 825.0 68.996803 44.0 71.012497 658.0 72.991699 54.0 73.028 71.0 75.007301 90.0 83.012398 63.0 85.028198 175.0 89.023003 198.0 93.033302 43.0 95.012398 41.0 95.049004 37.0 99.007401 69.0 101.023003 232.0 113.023003 204.0 119.033501 75.0 119.049202 39.0 121.0644 117.0 133.064407 211.0 135.079803 55.0 146.036102 42.0 147.043503 44.0 147.079697 55.0 149.059402 48.0 151.075104 182.0 157.064697 48.0 160.0513 43.0 161.059601 117.0 163.038895 40.0 165.090897 126.0 175.075302 72.0 177.054306 175.0 179.069702 43.0 191.070206 48.0 193.086395 38.0 205.086197 39.0 207.101395 65.0 209.080994 268.0 237.112 102.0 251.091904 76.0 274.010712 48.0 309.076599 51.0 310.048492 62.0 315.122894 51.0 325.070709 85.0 340.092987 94.0 355.118713 311.0 371.134308 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335930 PEPMASS=263.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335930 SCANS=14391 55.0177 30.0 57.033199 51.0 57.3507 31.0 59.012501 632.0 59.5429 26.0 61.794998 29.0 65.293297 25.0 67.017502 35.0 69.033203 43.0 70.0336 87.0 71.012497 522.0 72.991798 130.0 73.028099 102.0 75.007301 151.0 78.110001 26.0 78.957603 38.0 81.033302 41.0 83.012497 35.0 83.048897 30.0 85.028099 157.0 87.0075 221.0 88.709999 27.0 89.023003 239.0 89.242599 24.0 90.800697 28.0 93.033401 25.0 96.777901 27.0 97.028099 29.0 99.0075 67.0 99.0438 30.0 101.022903 224.0 103.002403 64.0 109.028099 47.0 111.007202 37.0 113.022598 178.0 115.001999 32.0 117.018204 35.0 119.033401 84.0 125.022903 63.0 127.038902 30.0 129.018005 39.0 134.725403 24.0 135.728195 23.0 139.038696 33.0 153.018799 27.0 170.992599 24.0 201.040298 31.0 237.771393 26.0 263.040802 999.0 263.069702 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335931 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 260.126 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335931 SCANS=14392 55.0173 27.0 55.238499 24.0 57.3783 24.0 59.012199 838.0 61.9869 31.0 67.891998 28.0 71.012199 999.0 73.027802 327.0 85.027702 416.0 87.007103 41.0 89.022598 224.0 95.012703 59.0 96.958603 39.0 99.007301 152.0 101.022797 596.0 107.702499 27.0 113.023003 376.0 115.412399 29.0 119.033501 43.0 146.082001 30.0 159.029007 77.0 161.044296 484.0 212.337708 34.0 247.118393 761.0 279.191498 34.0 379.160797 844.0 403.971313 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335932 PEPMASS=268.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335932 SCANS=14393 85.041397 15.0 92.0513 29.0 106.067596 21.0 111.0215 30.0 116.051697 656.0 132.045898 30.0 134.061493 83.0 136.040405 46.0 153.1026 14.0 160.0392 17.0 178.049103 999.0 181.096207 23.0 182.080505 21.0 224.139603 13.0 250.119904 40.0 268.130615 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335933 PEPMASS=357.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 206.0518 Da; putative annotation: N/A; putative formula: C18H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS2_neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335933 SCANS=14394 82.028801 24.0 83.0131 48.0 85.027802 69.0 86.031799 22.0 93.033897 109.0 99.008598 67.0 101.023903 205.0 105.035698 36.0 106.041397 99.0 107.050102 999.0 108.053299 38.0 111.007599 38.0 113.0243 192.0 121.029404 70.0 123.008698 192.0 123.044296 23.0 125.025497 61.0 128.032303 26.0 138.0327 69.0 139.035202 28.0 145.030502 31.0 149.023895 265.0 150.029495 104.0 151.039398 846.0 153.054703 74.0 159.0298 136.0 161.026901 23.0 161.0457 712.0 162.0336 53.0 164.048996 63.0 165.055603 370.0 166.059906 39.0 166.998505 51.0 177.056595 45.0 182.0224 43.0 195.066299 54.0 197.045395 511.0 198.047897 47.0 207.029602 42.0 209.091507 23.0 239.058105 25.0 265.033295 84.0 310.166504 26.0 313.093903 197.0 327.104614 31.0 355.067688 50.0 355.101715 23.0 356.146088 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335934 PEPMASS=238.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 59.9052 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:4943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335934 SCANS=14395 59.012402 999.0 59.020699 18.0 66.033501 43.0 71.012199 49.0 72.991699 14.0 74.023201 30.0 75.007301 41.0 78.957603 30.0 79.955803 43.0 87.007202 27.0 89.022903 106.0 95.0485 24.0 96.958298 13.0 101.022797 94.0 103.918503 19.0 106.979103 153.0 108.019897 24.0 113.058998 30.0 118.940399 14.0 119.033401 35.0 141.014999 52.0 157.010696 37.0 157.048996 22.0 157.068207 25.0 157.085098 42.0 157.121399 32.0 158.080307 94.0 161.044006 48.0 162.837799 27.0 167.995804 15.0 171.004593 18.0 171.981705 18.0 172.9897 171.0 179.054199 456.0 181.048996 20.0 181.895706 22.0 194.9702 36.0 195.137497 19.0 196.978104 19.0 197.927704 14.0 208.928696 16.0 212.981995 18.0 214.014099 59.0 221.927505 15.0 223.026794 196.0 238.868698 91.0 238.961594 323.0 239.064606 24.0 239.162903 19.0 239.199997 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335935 PEPMASS=235.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 57.9462 Da; putative annotation: N/A; putative formula: C17H24N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335935 SCANS=14396 59.004902 10.0 59.012402 494.0 60.0158 25.0 74.023201 19.0 78.957497 11.0 103.918602 22.0 116.926498 11.0 124.005798 22.0 134.059402 148.0 154.009705 29.0 154.994598 12.0 176.968796 17.0 178.049103 999.0 179.052902 43.0 193.949997 16.0 194.915298 11.0 194.979996 51.0 209.945801 15.0 236.008102 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335936 PEPMASS=806.571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 68.0628 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ60:scan:12483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335936 SCANS=14397 140.009094 35.0 140.011093 53.0 140.013107 49.0 140.015106 29.0 196.035599 27.0 196.038895 32.0 255.217697 51.0 255.222595 175.0 255.227493 319.0 255.232407 443.0 255.237305 373.0 255.242203 225.0 255.247101 89.0 255.251999 26.0 259.2341 34.0 259.239105 58.0 259.24411 69.0 259.249207 48.0 259.254211 26.0 303.207703 29.0 303.213989 132.0 303.220398 419.0 303.226715 721.0 303.233093 937.0 303.23941 728.0 303.245697 428.0 303.252106 148.0 303.258392 47.0 452.249207 29.0 452.260712 57.0 452.272308 84.0 452.283813 74.0 452.29541 45.0 738.416992 58.0 738.441101 210.0 738.46521 522.0 738.489319 860.0 738.513428 999.0 738.537476 709.0 738.561584 386.0 738.585693 116.0 738.609802 32.0 739.502014 33.0 739.526123 30.0 806.430481 74.0 806.458008 144.0 806.485474 216.0 806.513 204.0 806.540527 128.0 806.567993 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335937 PEPMASS=481.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 180.0429 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E4:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335937 SCANS=14398 51.028801 92.0 59.013199 122.0 67.446297 97.0 69.697304 74.0 72.130302 85.0 85.029198 116.0 89.7967 90.0 103.771202 94.0 109.029404 127.0 113.276703 117.0 118.924599 175.0 123.009201 291.0 124.016701 422.0 125.025497 97.0 136.441895 95.0 138.032593 432.0 139.040207 999.0 139.177002 109.0 145.3862 102.0 153.019608 236.0 167.034897 105.0 179.808594 88.0 182.0224 322.0 183.030304 434.0 197.046097 351.0 297.061615 186.0 327.073486 180.0 328.177795 110.0 341.088898 467.0 436.582397 128.0 481.136108 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335938 PEPMASS=651.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 472.3196 Da; putative annotation: N/A; putative formula: C22H44N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:6714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335938 SCANS=14399 59.0126 947.0 60.292198 119.0 66.209396 128.0 69.275902 999.0 71.012497 325.0 89.023201 418.0 95.688698 134.0 96.776604 246.0 96.782097 157.0 100.932404 166.0 101.023003 244.0 113.023399 130.0 115.9189 484.0 116.919197 209.0 125.309898 121.0 130.942703 226.0 131.470795 125.0 143.033295 129.0 143.327393 120.0 179.054794 316.0 211.106094 138.0 255.232803 575.0 321.093811 125.0 395.197296 255.0 469.001007 121.0 523.893494 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335939 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_13:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335939 SCANS=14400 79.955902 11.0 92.994698 14.0 99.924698 69.0 100.951897 10.0 115.919601 47.0 116.927299 25.0 120.989502 27.0 125.096001 21.0 128.9953 16.0 132.044693 83.0 133.028503 12.0 144.044296 855.0 145.029694 12.0 145.047806 62.0 148.9841 20.0 160.006699 12.0 160.039307 999.0 160.0811 12.0 161.042892 73.0 162.021194 11.0 162.054993 948.0 163.058105 78.0 166.992004 11.0 168.990402 41.0 169.005905 11.0 178.049606 19.0 186.997604 13.0 187.096603 13.0 188.004395 12.0 188.034302 648.0 188.054001 14.0 188.068207 50.0 188.087799 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335940 PEPMASS=195.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335940 SCANS=14401 53.093498 115.0 58.214802 113.0 59.012501 901.0 66.001701 108.0 69.032898 168.0 71.012604 677.0 71.311096 219.0 73.028099 206.0 75.007401 999.0 85.028099 306.0 97.825401 114.0 101.023003 331.0 114.949799 172.0 129.018097 166.0 142.407806 118.0 163.059494 330.0 164.752502 132.0 195.049698 474.0 195.085495 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335941 PEPMASS=344.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 177.0357 Da; putative annotation: N/A; putative formula: C8H7N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335941 SCANS=14402 52.574699 57.0 68.998398 66.0 71.014198 129.0 73.6371 57.0 75.0093 116.0 81.528702 76.0 83.724602 59.0 85.030197 596.0 86.033302 273.0 87.009399 91.0 95.014397 186.0 95.992599 63.0 96.017899 158.0 99.0093 174.0 102.195602 67.0 108.022301 267.0 109.025703 219.0 113.025398 810.0 114.028801 444.0 117.020103 101.0 123.045998 106.0 124.0494 117.0 129.020096 92.0 130.023605 63.0 145.9319 115.0 152.013 602.0 153.016296 463.0 153.022003 100.0 167.036407 933.0 168.039795 999.0 177.316803 69.0 185.886002 103.0 191.919296 67.0 196.121094 72.0 212.402496 61.0 229.8759 88.0 258.108002 69.0 272.174713 95.0 276.532898 66.0 344.072906 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335942 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335942 SCANS=14403 50.364201 58.0 52.141701 64.0 52.1693 53.0 55.777802 60.0 62.220501 54.0 70.084198 81.0 71.014 83.0 77.573997 55.0 85.0299 543.0 95.014198 179.0 96.960701 75.0 99.009201 87.0 108.022102 123.0 113.025101 999.0 115.004204 62.0 119.126701 71.0 123.045898 125.0 131.338806 63.0 132.903595 76.0 137.061996 70.0 140.135696 55.0 141.721802 62.0 151.772598 64.0 152.012405 304.0 167.035904 696.0 168.983795 123.0 172.992401 116.0 173.474594 224.0 175.025894 127.0 241.082596 55.0 243.078201 59.0 271.017303 97.0 281.021088 67.0 306.9935 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335943 PEPMASS=511.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 170.0672 Da; putative annotation: N/A; putative formula: C3H6N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335943 SCANS=14404 55.109001 267.0 58.676102 218.0 59.012199 738.0 68.4617 256.0 71.012299 352.0 89.022903 999.0 90.847702 290.0 96.7407 269.0 101.022697 431.0 102.284798 251.0 113.023102 772.0 131.033203 278.0 149.045105 490.0 153.018799 490.0 167.494797 342.0 169.050598 394.0 183.029495 340.0 195.065796 300.0 197.045502 860.0 258.109589 319.0 341.09021 876.0 354.612396 311.0 406.9039 321.0 465.227814 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335944 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2H_FPool_Neg:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335944 SCANS=14405 59.013699 41.0 66.035004 25.0 72.993103 12.0 73.029602 12.0 79.957298 24.0 80.050797 13.0 80.965202 54.0 94.0299 51.0 97.029503 12.0 106.066299 154.0 107.037697 27.0 108.045502 231.0 120.045502 14.0 121.053299 20.0 122.061302 125.0 122.069801 12.0 123.081596 15.0 128.0354 13.0 132.081696 44.0 134.060898 53.0 135.068893 17.0 136.040497 15.0 138.055801 37.0 148.076599 41.0 149.060898 12.0 150.001801 14.0 150.055496 237.0 150.065002 30.0 150.092407 999.0 151.076004 12.0 152.036194 22.0 152.072296 29.0 164.071793 23.0 166.050903 20.0 166.087204 17.0 167.070602 13.0 176.0345 14.0 176.071503 245.0 194.046906 59.0 194.082108 646.0 194.119293 19.0 220.061005 68.0 238.009094 18.0 238.043198 55.0 238.071594 433.0 238.106506 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335945 PEPMASS=161.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 72.02 Da; putative annotation: 3-Hydroxypropanoic acid; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_2_NEG_C18:scan:13208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335945 SCANS=14406 55.0187 76.0 57.034302 168.0 59.013599 942.0 59.0172 28.0 68.646698 23.0 69.034401 38.0 71.013603 272.0 72.992798 25.0 73.029297 999.0 78.427803 20.0 81.034302 60.0 83.013603 73.0 85.029297 419.0 87.008499 28.0 89.0243 51.0 104.987 34.0 113.024902 21.0 118.966202 42.0 131.034897 73.0 132.982193 36.0 161.045898 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335946 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 144.0424 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-dda:scan:4555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335946 SCANS=14407 51.876598 32.0 53.9491 44.0 55.0173 84.0 57.179001 31.0 59.0126 756.0 63.336201 35.0 71.012604 751.0 73.028198 220.0 83.0121 167.0 85.028198 371.0 87.007401 192.0 89.023201 414.0 91.410698 52.0 94.019501 36.0 95.012398 54.0 97.028198 65.0 99.007202 112.0 101.0233 999.0 102.250397 35.0 113.023399 419.0 119.033798 194.0 126.7313 41.0 143.0336 122.0 159.028198 62.0 161.044693 832.0 179.056107 77.0 193.740204 41.0 221.066498 172.0 226.182999 40.0 263.077698 85.0 278.430908 42.0 299.73761 44.0 308.590607 41.0 323.098389 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335947 PEPMASS=675.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 496.2696 Da; putative annotation: 10-Hydroxy-2,4b,8-trimethyl-2-(2-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)dodecahydro-4a,10a-epoxyphenanthrene-8-carboxylic acid; putative formula: C26H40O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335947 SCANS=14408 50.920101 33.0 59.012901 844.0 59.7243 41.0 65.355698 37.0 71.012901 670.0 73.028603 408.0 74.839401 35.0 82.7509 36.0 83.012901 102.0 85.028603 333.0 89.023598 463.0 91.760399 35.0 95.0131 42.0 97.028702 85.0 99.008003 65.0 101.023598 999.0 103.039101 238.0 111.704697 37.0 113.023598 396.0 115.039299 42.0 117.310204 36.0 119.034103 119.0 131.034302 43.0 143.033997 100.0 145.050095 42.0 147.559906 41.0 149.096405 64.0 155.384201 38.0 159.029404 99.0 161.044907 578.0 163.060501 170.0 184.637802 35.0 243.768494 39.0 247.081894 49.0 296.710999 41.0 303.511292 152.0 343.175995 89.0 465.2854 151.0 483.297485 266.0 503.65329 44.0 611.34082 192.0 629.354919 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335948 PEPMASS=497.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hexyl 6-O-pentopyranosylhexopyranoside (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335948 SCANS=14409 52.287899 57.0 54.881001 60.0 59.012199 999.0 61.9865 261.0 63.267899 64.0 71.012299 786.0 71.0158 110.0 73.027901 327.0 74.4058 68.0 83.011803 215.0 85.028 398.0 85.482597 64.0 85.999001 77.0 87.007004 320.0 89.023102 97.0 89.971497 78.0 91.034897 61.0 92.056702 178.0 93.983002 62.0 99.006798 98.0 101.022797 611.0 113.022797 137.0 115.239998 63.0 125.090302 72.0 144.616592 75.0 161.044601 68.0 201.113098 88.0 205.225403 96.0 226.014893 65.0 236.992203 73.0 285.084595 81.0 323.598602 81.0 334.141815 80.0 334.212585 71.0 367.958893 69.0 437.203491 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335949 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 144.042 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335949 SCANS=14410 63.007702 58.0 64.554497 54.0 65.337898 48.0 71.012199 151.0 72.370796 58.0 78.827499 62.0 85.028099 300.0 85.1688 56.0 87.220901 54.0 93.033401 60.0 95.012497 94.0 101.022903 139.0 104.175499 63.0 109.028503 76.0 112.351601 55.0 113.023102 407.0 123.044098 139.0 133.430801 52.0 137.022995 143.0 150.031296 310.0 151.038895 999.0 158.1129 53.0 209.414398 58.0 313.092804 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335950 PEPMASS=507.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.117 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335950 SCANS=14411 59.012501 230.0 61.5028 77.0 71.012299 555.0 73.028 153.0 74.049599 98.0 85.027802 107.0 89.022797 293.0 101.022903 342.0 113.022903 373.0 153.018097 135.0 161.043503 214.0 168.041702 610.0 183.065506 999.0 294.647705 99.0 332.9245 106.0 361.321808 121.0 374.0242 105.0 382.990204 113.0 393.719513 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335951 PEPMASS=443.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.0263 Da; putative annotation: N/A; putative formula: C9H16O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335951 SCANS=14412 57.8489 108.0 58.743099 83.0 59.013401 89.0 59.155102 99.0 62.175098 87.0 62.5168 86.0 65.915703 91.0 68.717003 93.0 85.029198 147.0 89.773598 114.0 95.747398 94.0 100.899002 92.0 103.003601 187.0 113.0242 999.0 156.149506 118.0 167.035904 139.0 175.024994 274.0 197.552399 111.0 204.805695 132.0 223.060501 126.0 233.391403 113.0 246.991898 122.0 252.389496 122.0 267.088013 266.0 290.185913 105.0 291.817505 125.0 324.819305 129.0 399.091705 109.0 443.124115 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335952 PEPMASS=246.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091900:14494_18NAVY37_BLOOD_17_EDTA_neg_89:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335952 SCANS=14413 60.321999 13.0 62.888599 14.0 63.9193 13.0 67.009697 15.0 72.370102 18.0 103.057098 16.0 104.285004 15.0 119.621201 18.0 134.061096 153.0 135.696304 16.0 178.050995 999.0 178.067001 35.0 178.084793 17.0 196.150208 15.0 218.031403 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335953 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.043 Da; putative annotation: N/A; putative formula: C15H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-ACR12b:scan:6810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335953 SCANS=14414 54.510101 31.0 58.004501 37.0 58.688599 34.0 59.012199 342.0 62.054699 32.0 62.489399 30.0 71.012199 791.0 72.452904 39.0 73.028 171.0 83.012299 59.0 85.027901 246.0 87.006897 55.0 89.022697 507.0 92.1903 85.0 99.007202 95.0 101.022797 895.0 113.022903 533.0 119.033302 286.0 122.597702 36.0 124.327103 32.0 131.033401 43.0 142.669601 41.0 143.033905 106.0 151.001999 59.0 159.0289 118.0 161.044403 578.0 178.997101 42.0 179.054993 89.0 183.137894 125.0 230.514404 41.0 255.029007 43.0 255.196198 75.0 271.024902 153.0 300.027313 999.0 301.03479 452.0 417.249786 549.0 463.087585 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335954 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 148.0525 Da; putative annotation: N/A; putative formula: C9H8O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201905_SW_2602_neg:scan:4857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335954 SCANS=14415 55.018299 23.0 57.034 28.0 59.013302 342.0 71.013496 999.0 71.0242 13.0 72.992798 16.0 73.029198 368.0 75.0084 22.0 83.013603 91.0 85.029297 396.0 87.008598 36.0 89.0243 55.0 95.013802 65.0 97.029404 24.0 99.008698 142.0 101.0243 664.0 113.0243 585.0 118.903999 560.0 125.0242 27.0 129.019302 16.0 143.034805 31.0 159.0298 98.0 161.045395 221.0 177.128296 24.0 189.040497 16.0 203.107605 17.0 203.143997 14.0 221.118393 35.0 221.154404 18.0 247.133804 21.0 265.108185 30.0 265.144104 51.0 309.098389 40.0 309.134094 95.0 309.169098 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335955 PEPMASS=560.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 248.9144 Da; putative annotation: N/A; putative formula: C6H4NO2PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335955 SCANS=14416 50.119301 63.0 59.013 194.0 59.583599 61.0 60.096199 66.0 65.5383 67.0 70.744003 66.0 71.013199 224.0 74.438797 72.0 76.519897 70.0 83.049698 469.0 87.0084 69.0 89.023903 299.0 93.572304 78.0 101.024399 100.0 109.028999 82.0 113.024597 116.0 114.8657 75.0 119.035103 80.0 121.029404 329.0 125.024399 396.0 131.266403 74.0 147.029907 83.0 169.014099 999.0 170.017303 152.0 189.091904 491.0 205.087204 182.0 275.020691 92.0 289.627686 74.0 300.998688 420.0 302.003204 111.0 311.128815 643.0 313.037811 79.0 318.624207 88.0 513.377197 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335956 PEPMASS=289.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 90.0635 Da; putative annotation: N/A; putative formula: H6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335956 SCANS=14417 78.961502 321.0 96.972702 999.0 97.031502 14.0 97.994202 14.0 101.027298 11.0 110.027802 11.0 138.985794 87.0 169.000198 36.0 199.007599 228.0 200.067703 29.0 229.018997 45.0 289.042908 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335957 PEPMASS=633.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 440.3197 Da; putative annotation: N/A; putative formula: C31H40N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_16:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335957 SCANS=14418 93.033203 30.0 117.032997 19.0 134.035904 333.0 137.0224 131.0 149.058594 61.0 155.0336 29.0 173.044205 18.0 193.048996 999.0 193.068802 34.0 203.056595 21.0 283.262695 20.0 283.786804 17.0 457.315186 61.0 604.239014 19.0 633.368591 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335958 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335958 SCANS=14419 57.033401 242.0 58.995899 187.0 59.012798 632.0 63.264301 167.0 71.012802 353.0 72.992104 530.0 73.028603 504.0 73.805801 207.0 75.0075 298.0 81.033699 246.0 83.012703 242.0 83.048798 224.0 85.028099 325.0 87.007599 613.0 93.033302 201.0 97.028297 323.0 109.028603 287.0 109.065804 246.0 109.390198 181.0 111.044403 329.0 112.984596 201.0 113.023102 228.0 115.039299 258.0 115.919998 203.0 116.927498 309.0 123.043503 369.0 126.180397 201.0 134.059006 194.0 135.044098 214.0 137.059601 195.0 149.697098 185.0 153.055405 225.0 161.060699 211.0 165.055405 203.0 165.091507 226.0 175.076508 239.0 175.183304 194.0 177.091202 242.0 189.0914 328.0 201.092896 220.0 203.072006 254.0 225.682602 326.0 227.106796 240.0 229.085297 274.0 245.082108 205.0 271.099304 221.0 273.113098 218.0 301.108887 231.0 317.443909 221.0 467.152588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335959 PEPMASS=837.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 688.2491 Da; putative annotation: N/A; putative formula: C34H44N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335959 SCANS=14420 59.012699 289.0 71.012802 687.0 73.028198 66.0 85.028503 208.0 87.007401 73.0 89.023399 415.0 101.0233 189.0 113.023399 999.0 128.033905 97.0 131.034103 546.0 137.023407 36.0 149.044495 157.0 165.811401 42.0 177.075897 120.0 179.071396 36.0 187.078506 37.0 191.055405 95.0 192.109497 40.0 203.055206 124.0 221.123703 80.0 233.065796 44.0 245.066406 86.0 263.077393 217.0 273.784912 41.0 274.012512 49.0 291.107697 176.0 309.11911 509.0 335.098114 55.0 347.893494 37.0 392.191193 42.0 395.117615 78.0 405.138 65.0 423.094391 39.0 423.150604 273.0 441.160309 268.0 555.194824 93.0 573.200317 164.0 594.45752 41.0 705.243225 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335960 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 208.1101 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335960 SCANS=14421 51.520401 37.0 52.774101 40.0 59.012798 482.0 61.987301 316.0 71.012901 311.0 74.023804 209.0 85.028297 56.0 87.0075 46.0 88.039597 42.0 89.023499 640.0 101.023399 350.0 101.710403 49.0 110.024002 52.0 113.023499 189.0 114.054901 68.0 119.034103 359.0 124.0495 44.0 127.050003 83.0 128.034302 120.0 131.034607 59.0 135.030304 369.0 149.096802 46.0 162.055298 142.0 163.058502 102.0 163.087097 75.0 164.071106 317.0 164.0896 66.0 180.065903 763.0 181.069397 627.0 181.097305 78.0 191.082703 77.0 209.117493 637.0 225.107101 83.0 227.103607 148.0 227.140305 150.0 233.131195 72.0 234.133102 105.0 247.1091 171.0 248.112305 293.0 253.047195 58.0 278.123993 64.0 301.158112 86.0 309.145813 47.0 345.164215 257.0 389.073608 97.0 389.178986 999.0 389.267395 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335961 PEPMASS=238.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORADRENALINE (delta mass: 69.9689 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335961 SCANS=14422 58.683498 34.0 89.0233 81.0 90.026604 35.0 123.031601 999.0 123.041199 78.0 124.039299 69.0 147.956604 134.0 150.054993 313.0 161.272003 35.0 165.054398 66.0 166.058807 144.0 176.107605 37.0 181.076904 42.0 191.867203 40.0 194.044998 360.0 194.082108 55.0 194.118301 372.0 220.099792 43.0 221.184601 41.0 238.036194 78.0 238.072205 85.0 238.108398 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335962 PEPMASS=501.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 322.1733 Da; putative annotation: N/A; putative formula: C15H31O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335962 SCANS=14423 59.013 402.0 71.012802 350.0 73.028503 109.0 75.008102 154.0 87.007896 813.0 89.023399 860.0 93.0457 93.0 97.028801 136.0 101.023598 501.0 105.018501 129.0 113.023697 329.0 119.034203 211.0 128.034393 293.0 129.018097 141.0 131.034103 150.0 141.018799 124.0 143.035294 136.0 149.0448 155.0 149.990402 88.0 159.029495 119.0 161.045197 335.0 179.055496 324.0 202.082108 117.0 213.126297 97.0 221.067093 367.0 231.135101 424.0 233.650497 100.0 268.955292 106.0 331.163513 146.0 339.118988 133.0 343.274414 99.0 375.153015 999.0 411.137787 128.0 421.184998 104.0 501.147186 905.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335963 PEPMASS=350.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 171.0533 Da; putative annotation: N/A; putative formula: C7H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335963 SCANS=14424 59.012798 999.0 71.012802 300.0 84.244904 84.0 85.418198 81.0 87.007599 173.0 89.0233 459.0 92.093597 80.0 100.0392 102.0 101.0233 202.0 104.811401 86.0 112.375298 82.0 116.034203 95.0 126.202599 74.0 128.0345 784.0 140.034393 229.0 142.050201 197.0 148.275803 82.0 187.108093 518.0 188.056 320.0 188.092407 141.0 188.110794 715.0 202.088303 109.0 221.067703 168.0 223.748993 125.0 247.026398 85.0 259.130493 131.0 260.093597 575.0 260.133514 612.0 350.108795 434.0 350.18399 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335964 PEPMASS=698.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 519.5024 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC101:scan:4683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335964 SCANS=14425 50.2682 154.0 59.012199 745.0 60.349602 138.0 68.994003 175.0 71.012299 700.0 76.005699 162.0 81.172997 146.0 85.129799 164.0 89.022903 414.0 91.902199 538.0 91.908501 841.0 101.022903 246.0 112.9841 909.0 113.022797 208.0 119.0336 191.0 407.651398 214.0 425.980713 167.0 536.507874 354.0 570.384216 195.0 698.558472 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335965 PEPMASS=449.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 280.0594 Da; putative annotation: N/A; putative formula: C14H16O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335965 SCANS=14426 63.022598 14.0 65.0019 277.0 65.005402 13.0 83.012497 113.0 105.033302 11.0 107.012398 241.0 109.028 17.0 121.027702 16.0 122.035599 20.0 123.043701 112.0 124.015099 68.0 125.022903 209.0 133.028107 46.0 135.043396 31.0 137.023407 12.0 149.022903 22.0 150.030899 210.0 151.002304 999.0 151.038498 179.0 151.050095 12.0 152.009995 124.0 153.018097 21.0 169.013199 46.0 174.031204 13.0 175.039001 48.0 176.010498 12.0 177.0186 38.0 178.997406 157.0 179.0121 12.0 199.039093 32.0 211.040207 11.0 214.026001 17.0 217.050293 19.0 241.049896 23.0 242.022003 18.0 243.0289 20.0 259.023712 18.0 259.060913 12.0 271.023987 84.0 285.040192 487.0 287.019592 58.0 287.151215 19.0 297.097412 66.0 302.042908 38.0 303.050812 281.0 316.02179 143.0 323.076202 36.0 431.099701 19.0 449.065887 97.0 449.110199 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335966 PEPMASS=1542.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 36:5 (delta mass: 805.5606 Da; putative annotation: N/A; putative formula: C48H75N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335966 SCANS=14427 140.011795 37.0 196.0383 34.0 203.181107 20.0 255.2332 443.0 256.234802 13.0 257.227692 94.0 300.959198 18.0 301.217896 329.0 302.222687 13.0 452.280609 35.0 674.527771 15.0 736.493408 999.0 737.497986 104.0 1542.051636 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335967 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 352.1881 Da; putative annotation: N/A; putative formula: C19H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:11469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335967 SCANS=14428 51.8806 93.0 59.013302 745.0 59.3839 92.0 60.198799 100.0 62.9566 83.0 71.013496 641.0 73.029099 125.0 89.0242 999.0 91.911903 131.0 91.914398 248.0 101.0243 552.0 112.985802 451.0 113.024597 404.0 119.035004 259.0 119.659203 101.0 131.035004 826.0 133.672806 95.0 134.055099 101.0 149.045502 705.0 155.940308 102.0 161.045593 238.0 180.909195 98.0 191.056198 598.0 201.1082 104.0 213.601395 95.0 270.701599 101.0 326.242615 109.0 327.217712 175.0 343.395111 120.0 353.196289 304.0 354.881409 114.0 392.61499 121.0 464.006287 121.0 498.595703 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335968 PEPMASS=533.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 206.0793 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:9922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335968 SCANS=14429 51.230499 150.0 51.875301 154.0 54.7701 186.0 56.2477 189.0 56.962502 198.0 59.013 186.0 60.657398 205.0 65.611198 173.0 71.013397 189.0 74.889801 181.0 76.195099 200.0 77.446701 190.0 78.066597 211.0 78.536201 163.0 79.420197 191.0 83.049698 498.0 86.141502 224.0 91.913803 337.0 94.742401 194.0 110.910599 222.0 119.609398 200.0 121.029602 365.0 125.024002 196.0 138.811798 208.0 140.534195 230.0 151.509796 213.0 169.014404 455.0 176.4366 222.0 191.582397 260.0 205.087097 999.0 223.910202 239.0 240.377701 263.0 327.123505 505.0 328.128998 276.0 384.342194 238.0 433.804688 278.0 488.00769 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335969 PEPMASS=247.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:6116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335969 SCANS=14430 41.0005 34.0 43.017101 13.0 59.010101 87.0 69.029503 999.0 71.012299 142.0 85.025597 34.0 87.040802 49.0 89.020103 167.0 113.019096 297.0 114.999901 27.0 131.027802 20.0 156.538696 13.0 157.006805 758.0 168.974197 13.0 175.025101 34.0 203.019302 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335970 PEPMASS=667.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 411.4331 Da; putative annotation: N/A; putative formula: C24H53N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P1:scan:6049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335970 SCANS=14431 255.216705 463.0 255.226898 434.0 255.229401 394.0 255.231903 999.0 255.234497 417.0 255.237 422.0 255.237 463.0 256.095795 297.0 256.235687 234.0 256.23819 137.0 256.23819 451.0 272.159393 531.0 562.112122 57.0 607.622314 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335971 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 27.9954 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335971 SCANS=14432 71.014099 518.0 72.9935 49.0 73.0298 43.0 75.009102 18.0 83.014397 37.0 85.030098 156.0 87.009201 83.0 89.025101 661.0 95.014702 94.0 97.030502 22.0 99.009697 48.0 101.025497 484.0 113.025803 528.0 119.035896 264.0 125.025002 14.0 131.035294 42.0 137.101501 11.0 143.034698 108.0 149.044998 17.0 161.044601 176.0 179.054306 196.0 221.065308 108.0 305.088013 18.0 323.099915 78.0 485.151703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335972 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 314.0999 Da; putative annotation: N/A; putative formula: C14H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335972 SCANS=14433 59.013199 999.0 68.997704 42.0 71.013397 103.0 72.992699 19.0 85.029198 58.0 87.008301 14.0 89.0242 257.0 101.024399 272.0 107.3806 12.0 110.201599 11.0 113.024399 86.0 119.035103 134.0 125.024597 13.0 135.009293 15.0 138.628494 12.0 143.034897 31.0 149.044998 12.0 161.045898 67.0 163.039902 14.0 167.034302 12.0 169.050705 106.0 179.056107 394.0 185.045502 268.0 192.796997 11.0 221.045105 11.0 239.055801 54.0 239.093399 14.0 249.0802 46.0 253.072205 66.0 267.087189 39.0 271.082306 453.0 271.112091 22.0 281.066589 14.0 295.083588 16.0 313.092804 40.0 343.100586 20.0 380.539215 12.0 401.105591 12.0 433.134491 161.0 433.235901 14.0 447.74881 12.0 493.155701 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335973 PEPMASS=443.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 282.184 Da; putative annotation: N/A; putative formula: C17H30O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F8:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335973 SCANS=14434 56.509102 42.0 57.033798 52.0 59.013199 261.0 71.013397 309.0 73.0289 141.0 83.013603 74.0 85.029198 176.0 89.0243 92.0 97.0299 56.0 99.008698 57.0 99.045097 88.0 101.024498 392.0 113.024498 200.0 123.082397 64.0 125.061302 60.0 125.097198 395.0 131.035095 398.0 137.097397 58.0 139.113403 64.0 148.667694 51.0 155.108002 287.0 161.045593 221.0 187.098602 321.0 201.112793 64.0 234.065201 125.0 291.181793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335974 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 368.1472 Da; putative annotation: N/A; putative formula: C18H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335974 SCANS=14435 57.032902 133.0 57.467201 133.0 59.012501 727.0 71.012398 491.0 72.991402 132.0 74.113602 157.0 89.023003 428.0 101.023201 184.0 106.657799 157.0 131.627701 142.0 138.477905 148.0 160.062607 162.0 167.069702 190.0 197.046204 226.0 211.095993 242.0 234.126602 157.0 248.029907 148.0 291.124115 174.0 294.388702 167.0 308.127686 168.0 367.14151 416.0 499.181091 238.0 517.193909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335975 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.1266 Da; putative annotation: N/A; putative formula: C11H20N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:5786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335975 SCANS=14436 59.014 374.0 71.013901 175.0 81.074699 128.0 85.0299 424.0 95.014397 167.0 99.009598 172.0 100.7631 142.0 113.024498 999.0 175.026306 325.0 186.615097 122.0 213.822403 137.0 286.048706 333.0 301.073212 461.0 305.840088 124.0 316.097687 605.0 331.118591 272.0 398.974091 137.0 475.032806 145.0 507.147095 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335976 PEPMASS=516.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 269.9763 Da; putative annotation: N/A; putative formula: C11H11PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_16:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335976 SCANS=14437 61.746399 15.0 68.994698 28.0 79.9562 35.0 96.958801 121.0 112.984398 110.0 123.043701 27.0 152.009995 43.0 167.033905 828.0 167.069305 15.0 168.037704 29.0 203.001007 67.0 224.9832 43.0 241.948303 17.0 246.991104 999.0 247.9944 35.0 268.972809 146.0 282.746307 11.0 516.293213 51.0 516.979614 18.0 517.307678 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335977 PEPMASS=223.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU110652 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335977 SCANS=14438 87.007301 76.0 91.017502 52.0 92.025299 27.0 92.9944 19.0 93.033096 246.0 95.012604 33.0 95.023804 12.0 107.048798 154.0 108.020302 65.0 109.027802 14.0 111.007698 18.0 116.994301 14.0 119.012497 40.0 119.048302 10.0 121.028198 497.0 123.043602 45.0 133.028503 29.0 135.044098 132.0 135.054092 14.0 136.015503 72.0 139.002396 68.0 147.007706 143.0 149.023499 57.0 149.059692 13.0 151.039001 999.0 161.023193 14.0 163.002701 61.0 179.033905 149.0 179.070099 20.0 179.1185 10.0 182.988297 16.0 190.997803 11.0 191.034195 25.0 195.029297 309.0 223.024506 142.0 223.059799 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335978 PEPMASS=300.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 86.976 Da; putative annotation: N/A; putative formula: C2HNOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank01:scan:42317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335978 SCANS=14439 166.017105 941.0 195.023102 819.0 205.984497 554.0 205.984497 999.0 210.017197 799.0 225.989304 477.0 256.015991 645.0 256.023712 406.0 257.02121 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335979 PEPMASS=895.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 448.1014 Da; putative annotation: N/A; putative formula: C22H24O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:9610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335979 SCANS=14440 50.955502 11.0 54.682201 10.0 55.149899 12.0 67.799797 13.0 79.317703 12.0 88.370003 13.0 121.029404 27.0 141.498703 13.0 144.442703 15.0 151.003403 132.0 163.003204 29.0 178.998306 112.0 255.029907 38.0 259.123993 15.0 268.999207 16.0 271.024689 36.0 289.1987 16.0 300.011505 15.0 300.027191 962.0 301.034912 999.0 302.038696 143.0 367.155701 15.0 447.065002 11.0 447.092804 756.0 447.124298 31.0 448.096191 178.0 449.099487 17.0 458.725494 16.0 490.428101 17.0 568.229919 17.0 692.504822 17.0 841.068481 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335980 PEPMASS=363.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:11171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335980 SCANS=14441 52.907299 66.0 56.664799 52.0 60.205898 64.0 61.430302 58.0 61.987598 302.0 63.7435 62.0 65.112 54.0 65.362999 59.0 65.909302 57.0 67.983902 69.0 68.1353 74.0 76.626602 73.0 83.049599 608.0 84.695099 67.0 96.829498 65.0 122.353897 77.0 122.688797 69.0 130.983704 132.0 152.632294 72.0 158.978302 405.0 160.110992 88.0 160.976303 98.0 189.091995 729.0 189.134796 83.0 190.0961 124.0 211.073898 999.0 212.077499 189.0 274.631104 86.0 283.150085 76.0 295.134399 257.0 317.099213 117.0 317.115997 647.0 318.118713 194.0 325.201813 84.0 329.140808 163.0 335.1138 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335981 PEPMASS=402.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 209.8954 Da; putative annotation: N/A; putative formula: C4H2O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:7027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335981 SCANS=14442 59.012299 754.0 67.678101 36.0 68.746498 44.0 71.012299 147.0 72.991501 212.0 73.027702 65.0 75.007202 364.0 78.957497 95.0 85.027802 164.0 87.007202 42.0 89.022697 185.0 95.012299 67.0 96.967796 54.0 99.007004 686.0 100.898201 40.0 101.022697 64.0 103.002098 113.0 113.022598 606.0 113.9058 39.0 120.684502 48.0 131.033401 95.0 141.015106 999.0 142.145004 37.0 157.010193 490.0 157.084198 192.0 171.025406 74.0 175.022705 146.0 193.033707 453.0 196.977707 47.0 222.485107 89.0 223.018402 71.0 238.988098 130.0 239.088593 115.0 244.479996 46.0 293.005188 104.0 295.002106 48.0 349.776886 41.0 364.95639 117.0 366.9552 341.0 402.928497 300.0 403.156494 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335982 PEPMASS=809.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 634.4117 Da; putative annotation: N/A; putative formula: C33H62O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335982 SCANS=14443 59.012798 447.0 59.830502 132.0 61.439701 123.0 70.608902 140.0 70.637802 126.0 70.6409 175.0 71.012802 536.0 72.992104 542.0 73.781097 174.0 74.469498 156.0 75.007797 379.0 76.432899 149.0 84.464401 151.0 85.028503 814.0 85.2649 136.0 87.007698 209.0 95.012901 252.0 99.007797 234.0 102.9561 161.0 103.070396 191.0 104.029297 143.0 112.984703 305.0 113.023499 999.0 130.375305 129.0 131.033997 203.0 155.090698 150.0 175.024399 233.0 193.035004 492.0 211.789093 390.0 231.262405 171.0 303.505493 169.0 323.945312 164.0 351.05719 623.0 400.020111 147.0 699.163086 146.0 739.783081 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335983 PEPMASS=745.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 372.1515 Da; putative annotation: N/A; putative formula: C28H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335983 SCANS=14444 122.030098 50.0 129.963806 95.0 135.042603 220.0 191.108002 114.0 201.088303 77.0 228.034698 82.0 229.045395 93.0 257.088104 122.0 295.134094 95.0 311.131714 243.0 313.145203 699.0 332.154999 23.0 371.157593 47.0 373.162689 697.0 384.684113 30.0 503.213501 49.0 515.244324 87.0 575.262207 84.0 609.431274 92.0 624.270203 44.0 625.271912 184.0 635.28833 368.0 685.301575 204.0 744.12439 179.0 744.227722 43.0 744.631104 30.0 745.325928 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335984 PEPMASS=492.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Violaceol I (delta mass: 231.1435 Da; putative annotation: N/A; putative formula: C7H17N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3224:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335984 SCANS=14445 123.0439 360.0 137.024399 476.0 138.032898 171.0 139.037292 179.0 261.082489 999.0 491.200897 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335985 PEPMASS=611.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 391.1668 Da; putative annotation: N/A; putative formula: C20H30N3O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335985 SCANS=14446 55.017899 33.0 58.0289 56.0 59.012798 276.0 69.033401 19.0 71.012802 58.0 80.049103 18.0 83.012901 65.0 86.023598 48.0 89.023399 127.0 94.028702 16.0 95.615402 15.0 96.043999 18.0 97.0289 20.0 98.023598 48.0 98.060097 30.0 99.007698 50.0 100.039299 710.0 101.0233 302.0 112.039101 87.0 119.033997 385.0 124.028603 19.0 124.039398 881.0 124.049698 33.0 125.023697 102.0 127.038399 20.0 128.034393 73.0 134.829605 20.0 136.039597 34.0 138.054901 15.0 140.034195 51.0 142.050003 267.0 154.0495 63.0 160.059906 21.0 166.050201 257.0 177.095306 103.0 184.061005 166.0 200.055695 33.0 202.071503 999.0 202.102997 17.0 217.276901 118.0 262.091888 17.0 276.108398 87.0 303.290588 30.0 304.103394 78.0 344.156586 22.0 362.163788 60.0 405.151001 291.0 519.828613 14.0 530.199829 27.0 565.241821 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335986 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335986 SCANS=14447 57.033401 956.0 58.9874 277.0 59.012699 999.0 71.013 396.0 72.9916 901.0 73.028397 474.0 83.048798 341.0 85.028503 729.0 87.007202 461.0 87.0439 350.0 95.0495 464.0 101.0224 363.0 109.0644 417.0 111.044403 353.0 113.022003 329.0 121.064499 401.0 123.044601 431.0 128.353699 327.0 133.100998 636.0 135.080093 520.0 149.095596 449.0 151.074707 401.0 151.112106 356.0 175.076202 331.0 177.091003 941.0 203.106995 407.0 256.653595 358.0 327.115692 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335987 PEPMASS=707.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 528.294 Da; putative annotation: N/A; putative formula: C30H45N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335987 SCANS=14448 55.7575 78.0 55.7686 85.0 58.1161 80.0 59.012699 667.0 59.581001 82.0 63.1665 83.0 63.4893 87.0 68.077103 78.0 71.012802 371.0 71.516296 83.0 73.028397 290.0 83.012901 105.0 85.028503 136.0 85.508301 96.0 87.897003 105.0 89.0233 400.0 90.647797 95.0 91.388603 95.0 93.527603 87.0 95.0746 84.0 101.0233 999.0 113.0233 291.0 115.038902 132.0 118.3395 92.0 119.034103 122.0 131.034698 109.0 136.039703 88.0 143.033997 136.0 161.044601 298.0 161.2435 86.0 163.059601 176.0 189.737503 80.0 205.070999 154.0 219.303497 103.0 220.172897 84.0 237.292404 88.0 247.082001 114.0 274.450195 100.0 293.834808 87.0 334.376312 89.0 466.609497 103.0 522.832275 96.0 661.342712 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335988 PEPMASS=311.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Azacytidine (delta mass: 67.9746 Da; putative annotation: N/A; putative formula: C3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX5T2:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335988 SCANS=14449 82.031097 47.0 110.025398 400.0 111.021896 36.0 130.966705 159.0 200.054398 441.0 221.067703 77.0 243.064499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335989 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 180.0269 Da; putative annotation: N/A; putative formula: C5H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A7:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335989 SCANS=14450 59.0131 258.0 71.013298 138.0 78.958397 32.0 89.024002 287.0 101.0242 128.0 113.024597 138.0 119.035103 100.0 121.0298 42.0 123.009399 38.0 123.872704 35.0 134.037201 34.0 135.045502 105.0 137.0242 56.0 146.037903 117.0 149.060593 219.0 150.032196 527.0 151.040405 42.0 153.056107 78.0 161.060699 384.0 164.048401 69.0 165.055603 999.0 166.063599 60.0 167.071304 624.0 167.438095 36.0 177.056503 44.0 177.917099 35.0 179.056595 46.0 179.071198 880.0 181.014999 56.0 182.022202 94.0 182.8815 37.0 183.030899 97.0 183.067398 77.0 193.001801 35.0 195.066101 38.0 197.0457 374.0 221.082397 88.0 241.071198 33.0 243.3517 38.0 261.112488 152.0 294.56131 36.0 315.127197 47.0 317.185608 36.0 326.066406 60.0 327.124298 255.0 341.087708 330.0 355.360992 35.0 399.665985 32.0 506.796692 39.0 525.161316 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335990 PEPMASS=1187.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 1006.4599 Da; putative annotation: N/A; putative formula: C46H71N8O13PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335990 SCANS=14451 50.685299 76.0 56.0928 73.0 59.012501 999.0 63.2649 96.0 71.012398 636.0 73.028099 158.0 85.028 346.0 87.007401 248.0 89.023003 577.0 101.023003 644.0 103.038696 307.0 107.882698 82.0 113.023102 851.0 115.038803 118.0 119.033501 250.0 127.038498 137.0 131.033997 105.0 143.033798 214.0 145.048706 111.0 150.904404 86.0 163.059906 578.0 205.071503 145.0 311.693298 103.0 879.055115 116.0 913.343018 160.0 1132.29541 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335991 PEPMASS=596.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 447.2245 Da; putative annotation: N/A; putative formula: C21H25N11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096975_n:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335991 SCANS=14452 54.189301 47.0 55.1959 48.0 57.5214 46.0 59.012402 630.0 60.0159 74.0 62.5527 49.0 69.633797 49.0 71.012497 516.0 73.028 228.0 79.690804 57.0 83.012299 72.0 85.027901 252.0 85.153198 52.0 85.862602 65.0 89.023003 262.0 90.026199 57.0 96.958298 65.0 99.007401 166.0 101.023003 468.0 102.026497 156.0 113.023201 97.0 163.139694 64.0 299.16571 779.0 300.169006 999.0 301.171997 806.0 302.174713 305.0 321.340698 68.0 392.863403 73.0 409.558105 63.0 462.223389 213.0 463.226898 333.0 464.226593 235.0 595.266724 477.0 596.268677 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335992 PEPMASS=570.846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 391.7901 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:98 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335992 SCANS=14453 52.5452 62.0 59.012402 373.0 64.489502 63.0 71.012398 616.0 73.028 187.0 84.989098 134.0 85.027802 73.0 88.059196 71.0 89.023003 695.0 89.669502 60.0 96.958397 331.0 97.028 123.0 101.023003 557.0 102.955399 79.0 112.9842 363.0 113.023201 569.0 114.935303 68.0 116.886803 68.0 119.033501 177.0 127.0 543.0 136.996704 64.0 137.130402 67.0 139.000107 999.0 141.015793 340.0 143.033798 247.0 153.6754 71.0 157.010605 115.0 161.044495 383.0 165.016403 117.0 169.011398 109.0 174.954697 524.0 179.055206 291.0 181.012207 76.0 187.021698 105.0 215.996201 77.0 221.066101 387.0 222.861206 74.0 244.2034 77.0 247.0439 215.0 288.934906 89.0 289.054993 387.0 303.056396 89.0 304.913605 385.0 378.975098 79.0 383.11911 414.0 383.282898 80.0 405.088287 254.0 430.6763 75.0 451.105103 141.0 503.1633 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335993 PEPMASS=564.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 385.2472 Da; putative annotation: N/A; putative formula: C21H39NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097015_n:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335993 SCANS=14454 54.729099 187.0 55.7775 182.0 59.012501 999.0 59.845901 197.0 62.638599 165.0 71.012299 739.0 85.028 257.0 89.023003 777.0 100.0392 195.0 101.022903 791.0 113.023102 495.0 119.033798 458.0 121.128899 219.0 161.044907 372.0 220.044998 186.0 384.278198 271.0 540.433228 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335994 PEPMASS=337.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ISOCITRIC ACID (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-SA3-CC:scan:7799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335994 SCANS=14455 52.9897 47.0 64.392197 44.0 64.604897 48.0 65.807297 44.0 67.683998 53.0 68.306999 50.0 72.499802 53.0 82.611298 50.0 85.028 174.0 86.346298 49.0 86.351799 48.0 111.007401 999.0 111.014603 72.0 120.630798 53.0 129.018204 69.0 154.997696 217.0 169.9711 52.0 170.854202 60.0 173.007904 254.0 191.020096 75.0 334.563904 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335995 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335995 SCANS=14456 87.008698 39.0 101.0243 106.0 113.025398 64.0 125.023399 41.0 143.036194 249.0 155.036102 66.0 161.046402 719.0 179.055099 177.0 185.053696 54.0 197.046494 37.0 221.059097 47.0 221.069702 59.0 231.614197 36.0 263.076111 179.0 275.075806 92.0 281.076111 53.0 287.07489 250.0 305.090088 202.0 313.110809 37.0 317.077789 70.0 323.101013 204.0 341.10611 350.0 347.09259 108.0 359.094604 130.0 365.104797 81.0 371.084106 51.0 389.105011 333.0 407.117493 239.0 425.122192 65.0 425.145111 119.0 452.178192 67.0 467.131012 205.0 467.156708 85.0 467.200409 34.0 469.214691 34.0 485.150696 377.0 487.1745 58.0 488.189606 35.0 501.243103 47.0 513.23407 221.0 514.217712 72.0 529.642273 48.0 530.257812 36.0 531.122009 49.0 531.141174 55.0 531.171204 61.0 531.21283 85.0 531.24939 999.0 531.298096 49.0 531.325684 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335996 PEPMASS=645.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:6475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335996 SCANS=14457 53.2384 101.0 57.155499 110.0 57.319599 107.0 58.282398 118.0 58.8867 111.0 59.5779 119.0 62.845798 112.0 63.3274 133.0 65.205498 111.0 73.585899 108.0 73.663498 113.0 73.811897 132.0 83.859802 128.0 105.971397 131.0 109.394897 116.0 111.347504 168.0 125.024498 246.0 126.3694 143.0 126.426903 147.0 139.442307 150.0 159.473907 138.0 169.014404 999.0 172.682404 145.0 189.953796 148.0 198.595398 137.0 211.024994 239.0 212.442703 144.0 271.045807 338.0 313.056885 199.0 331.067688 155.0 427.456207 167.0 436.610107 142.0 483.078186 257.0 508.801086 143.0 511.822998 152.0 548.891785 147.0 594.026123 196.0 599.566711 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335997 PEPMASS=937.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mongrhoside (delta mass: 492.1971 Da; putative annotation: N/A; putative formula: C29H32O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8474:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335997 SCANS=14458 71.361198 13.0 72.888603 13.0 89.022499 41.0 89.171997 14.0 101.025101 63.0 113.027901 50.0 119.036102 44.0 129.022095 14.0 131.035507 202.0 136.977295 16.0 142.996994 27.0 149.045593 784.0 150.043503 15.0 161.050201 18.0 167.032898 12.0 173.048096 11.0 179.059692 25.0 187.056702 14.0 191.055801 416.0 193.965897 15.0 217.314896 13.0 221.030807 13.0 221.063293 12.0 233.058899 18.0 251.075806 64.0 258.96991 18.0 275.076508 18.0 281.096008 13.0 293.097107 18.0 313.113708 13.0 335.051392 12.0 379.099487 11.0 444.900085 13.0 445.098389 15.0 445.173615 999.0 446.171906 100.0 448.000092 10.0 448.994507 13.0 469.130402 13.0 489.141205 19.0 491.176605 153.0 492.189606 17.0 549.097778 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335998 PEPMASS=875.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 372.1668 Da; putative annotation: N/A; putative formula: C17H16N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335998 SCANS=14459 71.017601 91.0 89.022697 62.0 99.0448 431.0 101.024399 433.0 113.026001 352.0 119.033997 96.0 125.0243 127.0 131.034393 86.0 141.057602 100.0 143.034302 363.0 161.044998 743.0 179.056305 473.0 180.058304 66.0 195.072006 51.0 201.076904 81.0 203.055603 47.0 205.039703 51.0 221.067307 999.0 222.068207 44.0 244.104996 48.0 245.066803 79.0 263.075806 376.0 287.0755 87.0 303.103394 81.0 305.090302 232.0 323.098206 657.0 365.110687 42.0 405.141998 113.0 423.157501 57.0 467.139496 278.0 485.149414 355.0 503.1604 183.0 549.235779 42.0 567.193176 251.0 568.186523 43.0 585.207275 135.0 629.194275 700.0 630.160278 50.0 630.189514 61.0 647.203918 663.0 648.207825 45.0 649.214111 42.0 665.210876 204.0 667.259888 109.0 729.251221 815.0 730.244629 382.0 747.25647 322.0 748.245789 45.0 829.30188 525.0 830.317871 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017335999 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D5_Tomato_170406203147:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017335999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017335999 SCANS=14460 57.033901 15.0 59.0131 999.0 71.012901 212.0 73.028999 114.0 78.958504 13.0 83.013397 55.0 85.028603 42.0 87.008301 13.0 87.044502 16.0 89.024002 154.0 95.013397 12.0 101.024002 199.0 113.0242 97.0 119.034401 58.0 131.035095 12.0 143.034805 23.0 150.032593 33.0 161.045303 47.0 165.056198 45.0 179.056595 29.0 187.133301 82.0 195.067093 26.0 331.180908 19.0 345.193298 11.0 349.185394 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336000 PEPMASS=489.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.2247 Da; putative annotation: N/A; putative formula: C18H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:11346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336000 SCANS=14461 52.8134 43.0 56.774899 44.0 59.013 169.0 59.618999 50.0 64.144897 46.0 71.013 269.0 73.028702 161.0 85.0289 141.0 87.008301 89.0 89.023903 160.0 91.915001 114.0 95.837502 52.0 97.029099 96.0 99.0448 144.0 101.024101 691.0 101.733704 52.0 111.044998 51.0 113.0243 448.0 114.503601 52.0 118.500999 46.0 119.034599 68.0 121.655296 49.0 125.024101 100.0 130.748199 56.0 143.034698 60.0 152.516693 58.0 155.107605 65.0 161.045395 149.0 169.013901 124.0 171.102295 519.0 179.107803 65.0 183.138794 75.0 197.117996 59.0 199.531906 60.0 201.113098 111.0 211.133698 120.0 229.144501 132.0 233.304398 56.0 253.144897 60.0 264.243103 55.0 291.197113 82.0 303.463806 57.0 314.676208 49.0 327.217285 999.0 328.220886 251.0 489.270508 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336001 PEPMASS=541.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 452.1526 Da; putative annotation: N/A; putative formula: C31H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336001 SCANS=14462 57.033699 16.0 58.005402 55.0 59.0103 20.0 59.013199 239.0 71.013298 310.0 72.992599 84.0 83.013603 18.0 85.029198 94.0 87.008598 27.0 89.0242 237.0 95.013496 24.0 101.024399 170.0 113.024399 77.0 119.034897 92.0 121.029503 44.0 131.521393 11.0 140.895905 10.0 153.056 99.0 179.033905 28.0 192.457596 12.0 197.045898 16.0 265.581299 11.0 267.944092 12.0 270.479614 10.0 334.66571 12.0 359.098297 999.0 484.028107 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336002 PEPMASS=684.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 505.3259 Da; putative annotation: N/A; putative formula: C36H44NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool3_20230523054253:scan:4367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336002 SCANS=14463 56.707901 165.0 59.012798 924.0 71.012901 627.0 73.028603 260.0 73.660896 173.0 85.028801 178.0 89.023598 609.0 101.023499 626.0 114.735001 185.0 119.033798 257.0 119.439301 191.0 120.105301 174.0 133.074905 174.0 161.044495 317.0 179.055298 186.0 221.066498 198.0 225.008804 382.0 240.233704 345.0 247.4328 201.0 282.243195 999.0 294.24469 270.0 384.273987 224.0 432.201111 186.0 476.321808 396.0 548.163574 190.0 556.948975 192.0 638.375488 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336003 PEPMASS=301.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:3646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336003 SCANS=14464 58.9151 76.0 59.0131 135.0 64.394699 75.0 64.931198 89.0 66.596001 97.0 71.013199 87.0 72.4711 79.0 81.832603 76.0 84.872803 106.0 89.024002 235.0 89.273102 87.0 89.275803 93.0 96.0355 96.0 101.9841 80.0 102.806999 80.0 104.115097 83.0 107.0336 84.0 123.008797 135.0 125.024597 263.0 130.684799 96.0 134.787201 93.0 139.835098 76.0 141.287598 85.0 168.006393 162.0 169.014099 908.0 169.7211 90.0 193.014404 119.0 195.827805 100.0 211.024597 659.0 212.028 102.0 278.447601 91.0 300.99881 94.0 301.056091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336004 PEPMASS=377.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 71.0375 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH3_1:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336004 SCANS=14465 70.975998 231.0 72.312599 83.0 74.023399 129.0 94.380302 83.0 99.055603 98.0 104.016602 96.0 116.069901 175.0 128.0345 664.0 128.400696 82.0 143.044693 999.0 144.011703 90.0 146.044296 157.0 160.005798 103.0 179.044998 312.0 210.0858 427.0 221.501205 86.0 254.077499 382.0 272.087402 259.0 306.078705 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336005 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336005 SCANS=14466 59.013302 78.0 71.013603 93.0 72.991997 153.0 73.028801 58.0 75.007599 38.0 83.013802 25.0 85.028801 206.0 87.008102 81.0 89.023903 63.0 92.0495 34.0 95.013702 60.0 99.008003 46.0 101.023399 169.0 103.0028 70.0 107.049896 42.0 113.023598 617.0 114.026802 36.0 115.002296 37.0 117.019096 31.0 118.025703 24.0 120.044701 84.0 129.018997 30.0 131.034103 163.0 132.044495 261.0 133.013504 52.0 133.048798 24.0 144.0448 73.0 146.023407 178.0 147.031204 303.0 148.0392 583.0 149.042892 57.0 150.057007 26.0 157.013901 61.0 158.059906 28.0 159.029297 48.0 160.039398 846.0 161.042206 88.0 163.023605 61.0 170.059906 32.0 172.039398 85.0 174.055099 144.0 175.023895 104.0 183.028198 24.0 186.054199 26.0 193.034393 999.0 194.037399 66.0 198.054306 36.0 202.050095 59.0 324.071808 196.0 325.074493 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336006 PEPMASS=935.836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 74.2861 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE1-2-2:scan:4877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336006 SCANS=14467 128.855896 20.0 129.708496 19.0 138.067993 20.0 141.916901 18.0 146.045593 41.0 152.996094 31.0 173.906097 18.0 176.009796 35.0 190.991302 23.0 204.004395 22.0 210.738297 21.0 223.001801 35.0 236.094894 20.0 238.845901 19.0 241.012299 99.0 255.232498 24.0 259.591797 22.0 261.081085 19.0 281.247986 291.0 282.196106 20.0 282.252106 88.0 303.182495 21.0 303.434814 37.0 310.560394 21.0 331.980499 20.0 417.240112 72.0 450.451691 21.0 509.874512 21.0 579.294189 105.0 610.2276 22.0 743.545288 39.0 799.668213 21.0 861.55188 999.0 912.85437 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336007 PEPMASS=292.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 115.9839 Da; putative annotation: N/A; putative formula: C6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336007 SCANS=14468 84.048302 113.0 91.019897 15.0 92.0522 22.0 92.0597 44.0 93.034798 67.0 94.032097 329.0 96.045998 60.0 100.045601 77.0 104.051804 63.0 105.025902 142.0 106.028297 40.0 107.037498 112.0 108.046898 160.0 116.050102 17.0 120.0411 34.0 121.032501 153.0 129.0578 18.0 130.065903 141.0 130.086197 150.0 132.045593 195.0 133.068893 36.0 134.028 71.0 146.063995 75.0 148.076294 150.0 149.034698 57.0 158.061996 87.0 158.138901 175.0 160.032104 156.0 176.070801 999.0 202.123001 44.0 203.416306 22.0 204.059692 88.0 204.069702 231.0 220.060501 252.0 222.072205 46.0 248.057602 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336008 PEPMASS=239.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid; LC-tDDA; CE10 (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:7204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336008 SCANS=14469 51.783199 23.0 53.469601 17.0 58.7141 15.0 59.013 62.0 62.144001 18.0 71.447304 18.0 72.080803 18.0 84.751503 21.0 92.567902 19.0 99.7603 21.0 99.8489 20.0 100.488701 19.0 101.488098 18.0 101.806396 20.0 102.477898 19.0 109.029297 21.0 111.703796 19.0 123.044899 24.0 125.0243 29.0 134.061707 22.0 135.008499 34.0 137.0242 23.0 150.915405 46.0 151.039795 58.0 152.0112 134.0 159.330307 25.0 163.003494 273.0 167.034805 236.0 168.038101 37.0 168.925705 43.0 178.998596 47.0 180.000198 18.0 180.006195 999.0 181.009506 114.0 183.0298 160.0 194.017395 21.0 195.0298 123.0 196.061295 96.0 206.993301 213.0 207.996597 29.0 209.009903 25.0 212.915695 27.0 239.019608 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336009 PEPMASS=465.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 304.0796 Da; putative annotation: N/A; putative formula: C12H16O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336009 SCANS=14470 71.013901 926.0 72.9935 53.0 73.029602 132.0 83.014397 210.0 85.0299 232.0 87.009399 75.0 89.024902 618.0 95.014702 132.0 97.030098 116.0 99.0093 53.0 101.025299 896.0 111.046402 54.0 113.025398 413.0 118.777702 27.0 119.0355 242.0 139.040298 139.0 141.019608 46.0 143.034103 54.0 149.294006 31.0 161.045197 130.0 179.054794 37.0 183.028107 591.0 186.140106 32.0 201.789703 34.0 213.039505 167.0 243.050903 572.0 259.082306 72.0 293.376892 32.0 303.072205 382.0 345.083191 52.0 350.878906 30.0 421.134003 274.0 442.835785 33.0 447.011292 35.0 465.125397 999.0 465.187988 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336010 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 73.4389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S057:scan:17189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336010 SCANS=14471 118.068298 327.0 131.0401 999.0 146.058807 918.0 183.135406 647.0 209.115799 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336011 PEPMASS=647.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 306.2191 Da; putative annotation: N/A; putative formula: C19H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336011 SCANS=14472 78.075401 18.0 82.416702 19.0 83.013802 22.0 85.029602 46.0 87.008698 68.0 89.024399 348.0 89.459999 17.0 95.764999 18.0 96.295799 18.0 97.444901 17.0 101.024498 180.0 103.165802 16.0 113.024498 199.0 119.035004 151.0 130.792297 19.0 131.035294 31.0 143.035202 24.0 149.045898 23.0 152.651199 17.0 161.045593 108.0 172.376801 22.0 173.495499 25.0 173.503204 29.0 179.056305 205.0 202.078796 837.0 202.095795 206.0 202.100601 111.0 202.107407 62.0 216.480896 19.0 273.223907 22.0 277.217285 999.0 319.22821 36.0 323.098389 395.0 341.1091 730.0 356.046692 23.0 370.026398 20.0 461.968109 20.0 601.268677 25.0 601.323303 781.0 620.900024 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336012 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-1-E140_IR002_048:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336012 SCANS=14473 55.639999 31.0 57.078499 31.0 66.067398 28.0 66.892502 30.0 71.412598 32.0 84.733597 29.0 85.539703 31.0 85.7276 30.0 88.158501 31.0 92.541496 37.0 106.2659 42.0 109.028297 38.0 110.3405 38.0 112.346397 30.0 121.027901 145.0 122.036102 33.0 147.0439 361.0 148.051605 80.0 159.0439 142.0 160.052094 283.0 161.060104 58.0 175.075806 219.0 177.056198 51.0 178.062897 56.0 179.269501 33.0 217.6483 36.0 283.099487 44.0 284.105103 80.0 329.139496 999.0 373.129791 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336013 PEPMASS=716.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 537.5128 Da; putative annotation: N/A; putative formula: C35H63N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097150_n:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336013 SCANS=14474 50.661598 159.0 59.012299 888.0 66.096199 200.0 71.012299 582.0 76.203201 180.0 89.022797 999.0 96.3806 201.0 101.023003 420.0 119.034103 239.0 130.365601 214.0 132.513397 223.0 149.123596 217.0 210.255005 254.0 280.77179 251.0 318.492706 233.0 536.504211 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336014 PEPMASS=425.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 232.0374 Da; putative annotation: N/A; putative formula: C12H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336014 SCANS=14475 57.005798 70.0 57.033199 190.0 59.012501 674.0 67.116699 65.0 71.012398 540.0 72.991501 223.0 73.027901 155.0 75.007301 516.0 85.028099 935.0 87.007401 205.0 89.022797 187.0 95.012299 244.0 97.447502 74.0 99.007401 329.0 99.210602 76.0 100.713097 73.0 101.023003 276.0 103.002403 98.0 108.187897 73.0 109.028099 266.0 109.146599 70.0 113.023003 999.0 115.002098 110.0 117.018097 106.0 129.0177 115.0 135.044006 321.0 147.044098 467.0 148.052002 106.0 149.059601 132.0 161.045303 79.0 175.024597 149.0 175.038696 743.0 177.053604 113.0 193.049805 258.0 203.033493 129.0 205.050201 105.0 205.086105 278.0 231.029205 726.0 249.041504 396.0 249.076294 681.0 425.113098 164.0 425.165497 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336015 PEPMASS=351.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 176.1074 Da; putative annotation: N/A; putative formula: C7H17N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336015 SCANS=14476 59.015099 16.0 59.0196 43.0 67.020401 27.0 68.836304 16.0 69.0364 999.0 69.102898 17.0 70.040199 32.0 71.015503 142.0 71.031799 15.0 71.045601 12.0 85.031097 40.0 87.013397 22.0 87.045898 210.0 95.016296 43.0 96.019501 14.0 96.991997 13.0 98.001801 12.0 113.023697 683.0 113.041901 28.0 113.102501 25.0 114.025101 47.0 115.007896 20.0 121.012497 47.0 131.034698 210.0 132.041595 25.0 134.037796 208.0 134.050903 10.0 135.052307 15.0 143.107193 10.0 148.054199 14.0 149.059402 97.0 157.013596 838.0 157.125793 19.0 158.019196 37.0 158.059601 46.0 163.057693 15.0 175.097198 15.0 178.122696 16.0 181.160095 16.0 184.133301 18.0 190.042999 20.0 191.114197 16.0 200.166199 12.0 272.211609 29.0 273.175995 14.0 289.191101 175.0 290.200592 20.0 307.199188 15.0 307.23999 10.0 351.217987 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336016 PEPMASS=495.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 166.0622 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336016 SCANS=14477 107.050598 58.0 130.074402 17.0 134.039398 49.0 135.045395 342.0 135.072601 10.0 161.024704 16.0 161.046204 11.0 162.057602 11.0 163.021606 11.0 174.054504 12.0 185.131195 11.0 203.034302 25.0 227.033707 32.0 270.025909 22.0 271.026611 143.0 285.040009 91.0 299.020599 999.0 300.022308 63.0 309.051788 45.0 313.036804 254.0 313.067413 19.0 314.045502 885.0 315.052399 41.0 315.201599 15.0 328.063293 58.0 329.065796 398.0 330.06839 29.0 333.203796 12.0 447.116913 33.0 495.251892 14.0 495.270203 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336017 PEPMASS=268.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 90.0794 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336017 SCANS=14478 85.041199 35.0 86.025299 18.0 92.0513 29.0 106.067299 18.0 111.021103 70.0 113.037201 18.0 116.051598 813.0 132.045898 37.0 134.061295 91.0 136.040497 43.0 153.102402 27.0 160.039001 29.0 178.048996 999.0 181.095993 42.0 182.080399 46.0 200.0457 39.0 250.120499 64.0 268.130188 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336018 PEPMASS=363.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 238.2314 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336018 SCANS=14479 57.034801 29.0 65.003601 158.0 81.035202 23.0 83.014198 61.0 87.607803 14.0 110.835297 14.0 123.045998 27.0 125.015297 19.0 125.025002 999.0 128.610794 14.0 168.990601 21.0 202.929703 32.0 228.601395 13.0 253.253693 41.0 267.025391 13.0 277.254486 57.0 294.38739 14.0 306.925903 14.0 319.265991 165.0 321.246002 21.0 346.859314 14.0 363.200592 17.0 363.256012 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336019 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 326.1362 Da; putative annotation: N/A; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A2:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336019 SCANS=14480 52.8936 249.0 59.0131 535.0 62.044399 239.0 65.9533 320.0 71.0131 309.0 89.024002 999.0 101.0243 315.0 145.057404 282.0 149.045303 572.0 157.050903 253.0 160.448593 306.0 186.626694 293.0 201.598694 279.0 229.5345 268.0 231.099792 315.0 254.7845 280.0 344.574097 308.0 357.372894 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336020 PEPMASS=431.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olodaterol (delta mass: 46.0086 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_Blank01:scan:28581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336020 SCANS=14481 176.025894 144.0 199.376099 144.0 343.189301 879.0 355.173004 794.0 355.175995 590.0 365.239502 999.0 385.183197 758.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336021 PEPMASS=606.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 258.1097 Da; putative annotation: N/A; putative formula: C12H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_2-neg:scan:3855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336021 SCANS=14482 200.007904 15.0 200.946793 20.0 201.9767 36.0 274.146088 17.0 275.061615 210.0 276.077209 105.0 277.081909 331.0 278.167511 23.0 281.397186 20.0 282.447388 29.0 312.464203 13.0 313.363495 12.0 329.114807 83.0 330.096588 999.0 331.089111 375.0 332.093811 732.0 333.127197 70.0 338.159302 12.0 373.243195 22.0 392.139404 21.0 394.055511 23.0 410.108887 51.0 411.111511 14.0 412.104095 24.0 453.501495 11.0 472.771301 13.0 485.521698 10.0 486.805511 10.0 487.534485 263.0 488.567505 190.0 489.381195 13.0 496.220398 10.0 510.078186 93.0 526.799316 26.0 547.37323 25.0 548.378723 12.0 562.486877 11.0 564.080383 36.0 571.963684 10.0 576.959412 11.0 586.138184 10.0 587.146912 12.0 589.417114 28.0 590.384583 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336022 PEPMASS=357.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 178.0839 Da; putative annotation: N/A; putative formula: C7H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336022 SCANS=14483 58.005199 151.0 59.013199 380.0 62.3582 152.0 71.013298 412.0 75.633904 172.0 85.029404 244.0 89.024101 413.0 113.024597 263.0 116.007103 170.0 119.3582 176.0 161.045303 224.0 164.5793 155.0 177.0858 197.0 297.1203 999.0 321.984802 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336023 PEPMASS=637.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 488.2059 Da; putative annotation: N/A; putative formula: C37H29O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096993_n:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336023 SCANS=14484 53.866402 16.0 56.3493 22.0 59.009998 25.0 59.012402 320.0 64.2435 24.0 68.539902 24.0 71.012497 157.0 73.027802 52.0 80.451797 24.0 85.028099 49.0 85.064499 48.0 89.023003 547.0 96.958801 51.0 99.007401 118.0 101.023102 251.0 113.023201 112.0 131.033905 154.0 131.070206 999.0 149.044495 366.0 159.006805 56.0 159.064697 148.0 161.044998 72.0 161.095703 24.0 191.055603 55.0 221.065903 59.0 236.776001 27.0 273.07959 36.0 331.155212 380.0 350.326385 25.0 369.184509 30.0 391.966888 29.0 601.187622 31.0 634.107483 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336024 PEPMASS=499.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 350.1359 Da; putative annotation: N/A; putative formula: C12H23N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098485_n:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336024 SCANS=14485 51.488098 60.0 54.029499 69.0 54.4128 73.0 55.211102 61.0 56.100899 72.0 59.010101 63.0 59.012501 792.0 71.012398 392.0 85.028297 145.0 89.023102 519.0 97.579201 75.0 97.999702 118.0 101.023003 109.0 113.022598 132.0 139.075302 90.0 151.0392 138.0 151.779999 75.0 153.055496 117.0 157.085495 156.0 159.3927 75.0 167.070602 84.0 226.083893 89.0 231.102402 105.0 231.448303 81.0 246.1259 445.0 261.150085 147.0 264.136597 83.0 275.093597 78.0 287.128998 122.0 305.140198 204.0 308.128113 79.0 349.129791 578.0 367.140411 210.0 499.183411 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336025 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 86.0366 Da; putative annotation: 3-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336025 SCANS=14486 55.019501 33.0 57.000099 10.0 57.0387 21.0 57.044201 16.0 58.838902 35.0 59.016701 999.0 59.0429 11.0 59.056099 28.0 69.036598 17.0 71.015602 332.0 71.026001 47.0 73.031799 93.0 81.035698 12.0 83.019501 40.0 85.0299 202.0 85.039101 26.0 89.025902 247.0 95.014 96.0 99.013199 14.0 99.046898 14.0 101.024002 99.0 103.0411 114.0 113.026299 159.0 119.034103 67.0 135.065201 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336026 PEPMASS=681.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.1679 Da; putative annotation: Grandifloroside; putative formula: C25H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336026 SCANS=14487 44.996399 31.0 59.012001 57.0 71.011703 23.0 73.027298 31.0 81.033401 15.0 83.010002 15.0 85.028503 23.0 87.004501 31.0 89.0243 118.0 97.029297 39.0 101.021896 196.0 113.021797 105.0 115.034203 23.0 117.017303 15.0 119.034203 44.0 125.021599 15.0 129.0224 15.0 131.0336 39.0 141.018906 39.0 143.031998 165.0 147.027893 23.0 149.045593 15.0 159.026505 184.0 161.044296 999.0 177.037003 80.0 179.054794 747.0 189.042496 23.0 195.052505 15.0 221.060104 15.0 225.064896 23.0 237.054703 15.0 261.058594 31.0 263.076599 134.0 281.0979 23.0 291.071686 23.0 309.09729 23.0 311.094391 15.0 339.098206 102.0 341.104187 90.0 387.103912 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336027 PEPMASS=629.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 450.3 Da; putative annotation: (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside; putative formula: C26H42O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336027 SCANS=14488 51.800598 36.0 59.012901 987.0 59.989201 34.0 60.366199 36.0 65.251404 31.0 66.913101 38.0 71.013 814.0 72.5494 32.0 73.028603 171.0 83.013 89.0 85.028702 305.0 89.023499 760.0 95.012901 76.0 95.775497 30.0 99.007896 96.0 100.383698 32.0 101.023598 999.0 103.039001 57.0 106.599197 33.0 111.007797 54.0 113.023598 557.0 117.223396 36.0 119.034203 407.0 129.0186 118.0 131.034393 73.0 136.412201 33.0 143.033997 72.0 146.8517 46.0 159.029205 82.0 161.044998 342.0 161.163696 34.0 179.055496 60.0 205.462204 37.0 211.131195 32.0 218.2957 65.0 273.991089 34.0 303.506104 62.0 365.512787 37.0 408.340393 34.0 412.012512 41.0 464.593292 34.0 467.3013 141.0 483.296509 137.0 511.862 38.0 525.212585 36.0 629.355225 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336028 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336028 SCANS=14489 53.758999 24.0 57.0331 57.0 59.009602 29.0 59.012501 950.0 62.638599 22.0 69.033096 85.0 70.634697 39.0 70.637802 28.0 71.012497 453.0 72.984001 23.0 72.991798 282.0 73.028 51.0 75.007401 123.0 78.957603 48.0 79.956001 138.0 80.963898 226.0 82.959396 71.0 83.012299 110.0 85.028 121.0 87.007301 142.0 89.023102 249.0 96.958504 41.0 99.007004 22.0 101.023102 358.0 102.775703 23.0 105.017998 37.0 113.023102 324.0 117.0177 58.0 119.0336 134.0 124.8666 26.0 130.996399 24.0 131.033401 117.0 131.151306 23.0 143.033005 26.0 161.007996 32.0 178.288696 25.0 179.054993 75.0 183.010605 30.0 183.077805 28.0 221.066605 26.0 274.880615 334.0 292.891388 114.0 311.037292 201.0 311.097504 999.0 311.13559 32.0 311.167908 39.0 311.220795 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336029 PEPMASS=463.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1378 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A10_Peach_Peach1:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336029 SCANS=14490 57.033901 22.0 59.013302 220.0 67.588799 14.0 71.0131 482.0 73.029198 186.0 83.013496 65.0 85.028702 182.0 85.0653 31.0 89.0242 178.0 92.547401 15.0 97.029503 25.0 99.0084 96.0 99.0448 19.0 101.024498 353.0 112.985901 16.0 113.024696 228.0 115.040001 23.0 119.034897 27.0 131.035202 21.0 131.072098 273.0 133.051498 27.0 139.682999 19.0 143.035202 26.0 149.044907 28.0 159.030106 33.0 161.046097 334.0 166.063004 530.0 173.082108 22.0 181.088196 999.0 232.144699 15.0 235.084503 100.0 253.334503 16.0 272.873413 16.0 303.582489 19.0 331.17511 160.0 368.885986 22.0 404.213196 21.0 417.174286 36.0 463.220215 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336030 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.0586 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336030 SCANS=14491 44.996799 51.0 55.0168 19.0 57.031101 26.0 58.005299 13.0 59.0126 354.0 69.031998 19.0 71.012398 338.0 72.809502 13.0 73.027901 371.0 75.004799 19.0 79.016296 19.0 81.031601 49.0 83.009499 87.0 85.028 266.0 87.005302 99.0 89.022499 999.0 95.012703 19.0 97.028801 277.0 99.010101 19.0 101.0214 362.0 111.007401 13.0 112.679398 19.0 113.022797 699.0 115.0383 32.0 119.030602 229.0 125.021103 32.0 131.033096 77.0 141.020096 26.0 143.035004 36.0 149.048599 19.0 159.027802 26.0 161.0457 125.0 171.028107 13.0 177.034805 13.0 179.054398 241.0 221.066101 35.0 225.060394 19.0 339.090515 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336031 PEPMASS=523.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 344.1623 Da; putative annotation: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G10:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336031 SCANS=14492 54.610401 75.0 59.013302 528.0 66.814102 80.0 71.013199 401.0 73.0373 90.0 89.0242 292.0 101.0243 314.0 101.966599 94.0 118.923897 174.0 119.035301 152.0 165.055893 137.0 181.051102 235.0 197.046906 203.0 230.156006 99.0 243.357407 97.0 305.748505 88.0 361.165802 999.0 398.056885 95.0 523.219788 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336032 PEPMASS=357.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.9119 Da; putative annotation: N/A; putative formula: H-1N5O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2039_neg:scan:5146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336032 SCANS=14493 59.013302 236.0 60.016701 87.0 71.013496 709.0 72.0168 353.0 72.992798 23.0 73.029198 270.0 74.0326 115.0 75.008499 22.0 80.964897 32.0 83.013603 40.0 84.016899 25.0 85.029297 181.0 86.0326 152.0 87.008301 27.0 88.011803 22.0 89.0242 73.0 90.027496 42.0 97.029297 25.0 98.032799 26.0 99.008698 100.0 100.012001 87.0 101.0243 533.0 102.027702 416.0 113.020103 24.0 113.0243 367.0 114.027603 374.0 118.903999 29.0 120.9011 552.0 121.904297 57.0 125.0242 23.0 126.027397 34.0 143.034897 37.0 144.038498 75.0 159.029694 85.0 160.033295 161.0 161.045502 535.0 162.048798 999.0 163.049698 21.0 164.052704 22.0 189.040207 49.0 190.043701 195.0 207.192505 28.0 207.203995 29.0 301.531708 42.0 310.948792 40.0 311.951904 266.0 314.138489 23.0 358.101593 65.0 358.130707 51.0 358.161011 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336033 PEPMASS=380.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 187.922 Da; putative annotation: N/A; putative formula: CH4N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336033 SCANS=14494 57.034199 17.0 59.013599 152.0 71.013702 105.0 72.992996 112.0 73.029404 26.0 75.008598 57.0 85.029404 350.0 87.008598 30.0 89.0243 82.0 95.013802 119.0 99.008598 80.0 101.0242 34.0 103.003601 114.0 113.0243 999.0 115.003601 43.0 117.019203 38.0 129.019104 55.0 131.034897 63.0 133.014099 66.0 149.045502 12.0 157.014206 34.0 159.117798 277.0 163.024902 12.0 175.024597 160.0 193.035202 395.0 205.123306 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336034 PEPMASS=891.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 730.3783 Da; putative annotation: N/A; putative formula: C50H46N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336034 SCANS=14495 71.012398 278.0 73.028099 62.0 77.1567 25.0 85.027901 92.0 89.022903 158.0 97.047699 30.0 98.0811 26.0 99.007202 60.0 101.023102 314.0 103.038696 97.0 113.023201 157.0 127.038902 94.0 131.033493 46.0 143.033798 49.0 145.049393 28.0 159.028503 81.0 161.044495 414.0 163.059402 59.0 191.055298 64.0 218.176102 30.0 230.829895 25.0 407.2099 30.0 425.98999 26.0 428.955292 26.0 468.317505 29.0 507.295898 715.0 653.354187 535.0 785.396606 515.0 845.417419 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336035 PEPMASS=526.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 306.1309 Da; putative annotation: N/A; putative formula: C13H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336035 SCANS=14496 51.256599 68.0 59.013 296.0 59.188301 60.0 63.457901 65.0 66.992897 65.0 67.187302 63.0 71.0131 84.0 72.641502 63.0 75.007896 103.0 85.0289 125.0 85.758301 66.0 87.008003 99.0 89.0233 174.0 97.585701 68.0 100.0392 673.0 101.023598 318.0 105.338097 85.0 112.040001 345.0 113.023598 74.0 119.034302 250.0 127.039703 85.0 142.050201 141.0 152.824295 67.0 161.710602 67.0 167.145706 76.0 177.076797 95.0 186.2061 75.0 202.071594 308.0 219.332901 156.0 219.345093 93.0 243.549606 67.0 247.090805 72.0 300.03421 70.0 303.364685 363.0 323.136993 117.0 380.155212 116.0 526.164917 112.0 526.215698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336036 PEPMASS=537.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 376.1729 Da; putative annotation: N/A; putative formula: C17H28O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:8397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336036 SCANS=14497 52.830399 90.0 55.249599 94.0 55.882702 89.0 57.033901 95.0 59.013199 319.0 61.401501 103.0 65.2491 100.0 68.336304 110.0 71.013397 918.0 73.028999 322.0 79.414902 101.0 82.1642 108.0 83.013496 233.0 85.029198 384.0 85.9272 96.0 87.008499 115.0 88.539497 111.0 89.0243 192.0 89.089699 110.0 91.807098 102.0 95.1614 141.0 99.008797 184.0 101.0243 999.0 111.329201 109.0 113.024498 468.0 123.008797 212.0 125.0243 202.0 152.715103 105.0 161.045502 475.0 169.014297 783.0 188.469299 130.0 197.566299 117.0 224.925507 120.0 227.128998 480.0 300.998901 218.0 329.160309 255.0 387.459412 136.0 424.209106 122.0 491.212006 647.0 536.009888 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336037 PEPMASS=579.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 238.2281 Da; putative annotation: N/A; putative formula: C12H26N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:13453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336037 SCANS=14498 54.5215 99.0 59.0131 386.0 59.659901 107.0 64.783897 90.0 70.063797 98.0 71.013199 431.0 77.6847 106.0 83.013397 252.0 85.029099 195.0 86.394203 134.0 87.0084 939.0 89.024101 878.0 94.338203 118.0 101.0242 382.0 104.980904 110.0 113.024399 638.0 118.187103 151.0 143.301804 136.0 145.187393 119.0 161.045502 148.0 164.249298 159.0 164.528198 121.0 255.232803 999.0 256.236786 249.0 269.248505 845.0 341.1091 157.0 430.969788 139.0 548.292297 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336038 PEPMASS=391.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 212.1576 Da; putative annotation: N/A; putative formula: C16H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B4:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336038 SCANS=14499 52.7062 164.0 54.207199 130.0 59.0131 885.0 59.410198 187.0 69.133003 157.0 71.013298 999.0 73.028999 417.0 78.958702 249.0 83.014 184.0 85.029099 453.0 89.023804 339.0 90.567596 204.0 99.008301 268.0 101.0242 993.0 113.024597 480.0 161.045197 486.0 185.242203 198.0 197.7565 218.0 202.344299 202.0 209.155899 195.0 275.394989 181.0 311.439087 183.0 324.973206 205.0 371.207611 481.0 390.863403 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336039 PEPMASS=484.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 143.0585 Da; putative annotation: N/A; putative formula: C6H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336039 SCANS=14500 54.566601 71.0 59.012798 205.0 64.367798 73.0 66.523003 58.0 66.652901 76.0 71.012901 209.0 73.028198 73.0 74.777603 64.0 78.957901 97.0 89.0233 251.0 90.914398 61.0 94.028801 77.0 96.968498 178.0 101.0233 161.0 110.060402 118.0 112.039497 79.0 113.023399 127.0 114.055099 82.0 119.033798 187.0 128.034393 999.0 128.436905 57.0 130.504303 71.0 130.637604 69.0 131.033798 91.0 140.070007 87.0 142.049698 224.0 143.034195 96.0 161.044205 112.0 172.061005 117.0 174.077698 80.0 179.055801 72.0 184.060898 98.0 202.071899 297.0 203.092804 105.0 222.140793 97.0 256.712311 71.0 277.99881 159.0 304.103485 110.0 306.200409 78.0 322.115112 607.0 324.118011 74.0 325.128601 86.0 394.012207 91.0 394.131989 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336040 PEPMASS=264.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L_DOPA (delta mass: 68.0474 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200509_neg_2:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336040 SCANS=14501 76.503304 119.0 79.955803 163.0 85.027901 128.0 87.007401 160.0 96.958603 903.0 104.209602 135.0 111.376099 160.0 135.043701 580.0 179.0336 606.0 196.066299 999.0 216.392105 169.0 220.065308 152.0 220.103394 284.0 238.011398 293.0 264.058014 356.0 264.095093 577.0 264.128387 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336041 PEPMASS=1248.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380985-01_C18H20N2O4_ (delta mass: 920.9971 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336041 SCANS=14502 94.0298 32.0 101.062897 37.0 111.044403 13.0 119.024696 106.0 137.035599 275.0 199.001602 15.0 200.072998 35.0 221.002106 21.0 221.0961 55.0 225.065598 378.0 226.069595 20.0 242.989899 12.0 243.077499 333.0 243.322998 11.0 244.078705 35.0 327.1362 999.0 328.140289 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336042 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3:scan:3409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336042 SCANS=14503 59.012402 320.0 61.9869 22.0 71.008598 16.0 71.012299 391.0 73.028 132.0 83.012398 24.0 85.028 140.0 89.022903 184.0 95.012299 11.0 96.7267 14.0 99.007202 29.0 101.023003 266.0 108.055702 15.0 113.023003 201.0 116.778999 14.0 119.033401 89.0 143.033707 26.0 155.492996 14.0 159.028793 21.0 161.044403 346.0 163.039001 17.0 169.866592 14.0 179.054794 24.0 191.055405 20.0 255.196594 32.0 371.207611 54.0 417.127411 20.0 417.207886 368.0 417.250488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336043 PEPMASS=339.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 128.0527 Da; putative annotation: N/A; putative formula: C4H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336043 SCANS=14504 59.013199 883.0 67.760399 100.0 71.013496 999.0 73.029099 457.0 78.9589 101.0 83.013603 222.0 85.029198 622.0 87.008598 437.0 89.0243 449.0 91.815201 143.0 95.013901 136.0 96.9599 124.0 97.029701 123.0 101.024498 980.0 103.920097 170.0 113.024696 549.0 125.0252 96.0 125.873703 372.0 127.040703 120.0 127.8713 538.0 129.020096 127.0 142.877106 237.0 143.866302 93.0 144.873901 328.0 147.886307 95.0 148.910599 146.0 156.892807 250.0 157.864105 342.0 158.889801 384.0 159.861496 470.0 159.8797 121.0 161.046494 290.0 162.8405 153.0 176.906601 111.0 177.078201 273.0 182.909607 138.0 184.889099 182.0 184.9048 144.0 185.877701 147.0 186.857605 464.0 186.885406 320.0 193.073502 213.0 200.901001 207.0 214.880493 147.0 230.913406 120.0 265.964813 101.0 301.946808 544.0 303.943298 900.0 339.094604 265.0 339.133514 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336044 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 58.0073 Da; putative annotation: N/A; putative formula: CH3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:6005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336044 SCANS=14505 59.0187 77.0 62.958302 66.0 71.991203 66.0 75.008003 66.0 78.957199 387.0 81.032402 66.0 82.825996 66.0 96.9674 232.0 98.974701 66.0 99.9263 66.0 100.985497 66.0 103.008102 66.0 116.928101 232.0 125.0 66.0 136.554306 66.0 136.965195 310.0 138.980804 66.0 140.098007 66.0 142.925003 66.0 150.975693 66.0 152.966293 66.0 169.038895 66.0 194.904099 77.0 195.738907 66.0 196.051605 66.0 196.9953 155.0 212.238907 66.0 241.0056 155.0 255.229507 66.0 256.2453 66.0 257.245087 66.0 259.026703 999.0 264.744202 66.0 273.212097 66.0 273.367798 66.0 279.151306 66.0 317.020508 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336045 PEPMASS=339.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 102.0221 Da; putative annotation: N/A; putative formula: C6H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37a_NEG:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336045 SCANS=14506 57.033401 157.0 58.833401 81.0 59.012699 284.0 68.863998 87.0 71.012901 238.0 72.991997 201.0 73.028297 228.0 75.007797 173.0 78.917702 158.0 78.957603 109.0 80.915703 133.0 80.964302 145.0 83.012802 93.0 85.028297 252.0 87.007698 999.0 89.023499 110.0 96.044601 100.0 96.959099 610.0 96.9683 369.0 99.007401 154.0 101.023399 238.0 113.023102 154.0 122.060204 152.0 124.039398 127.0 126.903702 166.0 129.018097 246.0 138.054596 122.0 143.034393 132.0 164.070007 141.0 164.106598 95.0 190.087494 129.0 219.629303 162.0 219.655701 339.0 233.093094 163.0 240.512207 92.0 259.020996 148.0 277.118713 111.0 295.091492 235.0 339.0784 327.0 339.122711 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336046 PEPMASS=632.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_16:scan:4891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336046 SCANS=14507 50.012699 13.0 50.015301 11.0 59.012798 28.0 71.012802 55.0 73.028397 17.0 83.012802 12.0 85.028397 46.0 87.007797 40.0 89.0233 26.0 98.060204 12.0 99.007401 15.0 101.0233 77.0 112.984497 16.0 113.023003 36.0 128.034195 800.0 128.057404 11.0 129.037598 22.0 131.033997 21.0 154.0495 14.0 161.044601 21.0 168.065399 15.0 170.0448 107.0 182.044495 12.0 200.055603 999.0 200.1008 10.0 201.059204 44.0 212.055695 45.0 221.065308 13.0 230.065796 52.0 254.066605 32.0 272.077393 53.0 290.087494 827.0 290.166412 11.0 291.090088 47.0 552.267517 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336047 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 55.9894 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336047 SCANS=14508 83.012199 118.0 92.048897 48.0 94.028099 30.0 104.049004 31.0 106.040901 19.0 106.064598 71.0 107.048599 82.0 108.043999 22.0 109.028 19.0 120.080299 40.0 121.028099 30.0 132.044006 31.0 134.059799 999.0 136.015305 54.0 136.038895 11.0 137.0233 60.0 148.039505 23.0 149.0233 43.0 152.010101 15.0 152.070404 285.0 153.018295 20.0 163.026001 17.0 164.070496 357.0 164.106995 12.0 167.033798 42.0 168.041702 113.0 175.026398 11.0 176.034103 45.0 178.049606 35.0 181.049698 33.0 189.996597 20.0 190.049805 25.0 193.036697 12.0 208.060806 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336048 PEPMASS=262.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D164_NEG:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336048 SCANS=14509 55.3969 63.0 64.651001 69.0 67.000504 68.0 73.976303 62.0 79.956802 135.0 81.591904 75.0 82.044403 71.0 86.767303 75.0 93.216003 70.0 105.357597 63.0 122.036697 83.0 136.162994 74.0 137.261307 66.0 149.047394 999.0 157.216293 90.0 157.223602 73.0 164.071106 438.0 173.471802 267.0 179.107407 67.0 182.081299 432.0 238.441605 78.0 262.038086 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336049 PEPMASS=899.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 750.37 Da; putative annotation: N/A; putative formula: C35H38N22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:12125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336049 SCANS=14510 52.689098 201.0 53.069599 186.0 56.864101 183.0 56.916599 215.0 57.963501 230.0 59.013199 710.0 60.166698 218.0 62.7173 226.0 63.0117 212.0 63.763699 261.0 64.661797 219.0 65.855797 277.0 69.565002 231.0 71.013397 551.0 71.393799 238.0 78.324699 272.0 89.0243 999.0 91.900398 300.0 91.912697 257.0 93.031197 223.0 99.1754 242.0 101.0243 794.0 111.305496 291.0 112.985703 540.0 113.024498 642.0 114.733498 277.0 124.835403 266.0 125.024902 271.0 131.034302 412.0 161.045502 386.0 212.194702 304.0 226.528702 288.0 255.650803 283.0 279.13031 328.0 293.213013 717.0 389.121307 362.0 446.582306 258.0 453.294098 277.0 474.31189 269.0 639.447021 325.0 695.095398 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336050 PEPMASS=541.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 200.0281 Da; putative annotation: N/A; putative formula: C3H8N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:15182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336050 SCANS=14511 53.511299 111.0 56.201099 97.0 56.630199 101.0 59.213299 118.0 61.0853 106.0 64.525299 109.0 79.212799 118.0 89.023499 176.0 92.219803 121.0 113.023201 154.0 119.033501 190.0 122.134499 122.0 143.080994 116.0 158.194794 131.0 179.054901 259.0 181.382004 130.0 208.292007 163.0 265.901611 158.0 341.105499 999.0 450.765503 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336051 PEPMASS=430.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 269.2717 Da; putative annotation: N/A; putative formula: C17H35NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336051 SCANS=14512 52.346699 77.0 58.6796 93.0 59.0131 538.0 64.787003 78.0 71.013199 815.0 73.0289 340.0 75.305298 85.0 83.013298 203.0 85.0289 549.0 87.411797 104.0 89.024002 100.0 95.650597 81.0 99.008301 136.0 101.0242 964.0 101.133598 87.0 113.024498 566.0 138.8125 100.0 159.030304 189.0 161.045395 651.0 172.130005 100.0 176.164902 112.0 212.196106 122.0 255.599304 94.0 320.847595 106.0 403.306702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336052 PEPMASS=275.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 43.056 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336052 SCANS=14513 92.994797 24.0 147.044296 21.0 163.075806 36.0 175.023697 11.0 175.039597 162.0 189.091995 24.0 203.1073 12.0 217.087204 31.0 218.095001 29.0 231.102905 20.0 232.110397 999.0 254.985306 103.0 275.165497 448.0 275.199493 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336053 PEPMASS=172.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0176_3:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336053 SCANS=14514 59.0126 23.0 60.974098 23.0 68.012901 15.0 72.963203 11.0 72.974098 999.0 72.986198 11.0 73.028198 15.0 73.977402 14.0 98.023499 62.0 99.985001 62.0 111.007401 10.0 111.080299 10.0 127.075203 17.0 141.991104 13.0 141.995697 735.0 142.998993 29.0 144.044296 52.0 154.946396 13.0 171.101807 13.0 172.0065 101.0 172.039398 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336054 PEPMASS=243.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.0052 Da; putative annotation: N/A; putative formula: C4H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-neg-dda:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336054 SCANS=14515 63.9608 27.0 64.968697 15.0 79.9561 936.0 80.963898 531.0 93.995598 97.0 96.958397 12.0 106.065201 15.0 107.974701 13.0 135.010895 17.0 161.026001 13.0 163.042496 192.0 163.074005 12.0 163.0867 128.0 170.003799 15.0 170.027298 353.0 170.041794 19.0 172.042694 54.0 174.955093 11.0 179.037903 39.0 183.011398 149.0 184.019302 146.0 197.0271 101.0 199.042603 999.0 199.096298 21.0 201.993805 26.0 211.0065 17.0 216.009201 247.0 216.0289 16.0 242.998901 218.0 243.043198 473.0 243.085602 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336055 PEPMASS=713.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one (delta mass: 354.2344 Da; putative annotation: N/A; putative formula: C19H34N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3201:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336055 SCANS=14516 141.496796 32.0 145.026398 49.0 170.038101 78.0 174.537598 33.0 202.031906 100.0 256.999908 57.0 258.013489 44.0 286.007812 176.0 301.035706 65.0 314.007111 47.0 315.055115 85.0 328.879608 79.0 329.031189 325.0 329.076904 83.0 329.360687 26.0 344.053986 602.0 359.075592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336056 PEPMASS=857.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (delta mass: 440.137 Da; putative annotation: N/A; putative formula: C26H20N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_GE5_01_3044:scan:548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336056 SCANS=14517 71.882797 28.0 77.777496 15.0 87.4562 16.0 123.081398 49.0 139.038605 29.0 151.077301 32.0 165.088501 109.0 195.066101 864.0 196.066895 17.0 204.983597 30.0 205.935196 82.0 207.066895 391.0 208.4431 17.0 208.7444 11.0 209.082993 999.0 221.080597 314.0 226.001694 41.0 235.1698 23.0 417.157898 574.0 418.161407 40.0 676.931213 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336057 PEPMASS=659.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (delta mass: 330.1705 Da; putative annotation: N/A; putative formula: C18H18N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3014:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336057 SCANS=14518 125.994598 10.0 141.129395 19.0 155.140396 29.0 167.143494 36.0 177.161896 21.0 179.180603 123.0 181.164902 14.0 193.158203 33.0 195.179901 23.0 197.191193 65.0 211.167099 28.0 213.187698 81.0 223.1716 158.0 239.165298 14.0 267.1586 480.0 329.161804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336058 PEPMASS=230.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 79.0628 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_N:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336058 SCANS=14519 57.033901 23.0 59.013 48.0 73.028999 16.0 74.0242 25.0 79.9571 290.0 80.964897 97.0 81.952904 16.0 88.0401 21.0 96.9599 64.0 100.076698 16.0 101.024498 356.0 101.060898 96.0 102.056198 114.0 106.980797 16.0 107.050102 74.0 108.0457 37.0 124.0075 20.0 125.097198 351.0 128.035507 148.0 130.087402 47.0 132.045303 70.0 141.092499 17.0 142.086899 18.0 142.123505 43.0 143.118607 116.0 144.102798 65.0 145.014404 498.0 146.046402 21.0 146.734802 16.0 150.019608 15.0 150.056198 219.0 151.040207 999.0 151.076508 451.0 156.955795 21.0 168.102997 22.0 169.087204 311.0 170.082397 100.0 178.019104 19.0 184.9505 146.0 186.1147 76.0 187.006607 19.0 187.097198 22.0 188.092896 412.0 212.092804 42.0 213.076797 45.0 229.071793 189.0 229.574097 88.0 230.013794 27.0 230.068802 46.0 230.103607 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336059 PEPMASS=601.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 381.1383 Da; putative annotation: N/A; putative formula: C13H23N3O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336059 SCANS=14520 55.017899 32.0 58.028702 47.0 59.012798 246.0 71.012802 56.0 80.0495 18.0 82.028702 21.0 83.012703 53.0 86.023697 45.0 88.039703 16.0 89.0233 138.0 98.023903 26.0 98.059898 21.0 99.007599 20.0 100.039398 618.0 101.023399 293.0 112.039398 57.0 117.755501 15.0 119.024399 24.0 119.033897 424.0 124.039398 798.0 125.023598 71.0 125.042801 19.0 127.039101 15.0 128.034103 80.0 136.039398 36.0 140.034302 33.0 142.038498 17.0 142.050201 225.0 148.608994 15.0 154.050003 67.0 160.059998 37.0 166.050201 284.0 177.095505 75.0 184.061005 181.0 200.056396 27.0 202.071503 999.0 203.074295 26.0 220.081802 20.0 224.562607 19.0 276.109192 86.0 304.104004 91.0 344.152588 20.0 345.130005 16.0 362.165405 106.0 405.151703 407.0 406.157013 31.0 530.200684 43.0 548.209229 58.0 565.241272 53.0 601.22052 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336060 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1784 Da; putative annotation: N/A; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336060 SCANS=14521 54.486099 49.0 58.8428 44.0 59.012699 112.0 61.658401 51.0 71.012802 117.0 71.364403 52.0 73.028397 218.0 75.903999 62.0 76.715202 50.0 83.012703 68.0 89.023102 97.0 96.998001 45.0 97.028297 128.0 101.0233 999.0 103.039101 138.0 103.741501 56.0 105.393204 51.0 108.498703 65.0 113.023102 81.0 115.038902 54.0 119.033798 58.0 131.033997 70.0 134.433701 49.0 143.033905 185.0 161.044296 435.0 163.059998 373.0 205.070999 149.0 215.620804 190.0 223.944794 63.0 238.199005 59.0 247.081696 358.0 257.692108 50.0 303.494385 115.0 303.514587 83.0 352.463196 51.0 434.976898 53.0 506.361786 68.0 519.244324 148.0 532.828613 57.0 547.566101 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336061 PEPMASS=529.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 336.2286 Da; putative annotation: N/A; putative formula: C14H33N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336061 SCANS=14522 71.012299 263.0 72.9916 171.0 73.9216 43.0 75.007301 459.0 77.093697 48.0 79.122803 45.0 85.028 317.0 87.007202 136.0 89.023003 114.0 99.006897 81.0 101.022102 59.0 103.002403 49.0 113.023003 515.0 115.001198 55.0 115.038597 115.0 118.753502 47.0 131.033997 74.0 161.346298 56.0 175.024307 62.0 193.035095 269.0 232.633408 51.0 266.832214 63.0 360.9953 57.0 529.266113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336062 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 280.0945 Da; putative annotation: N/A; putative formula: C14H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336062 SCANS=14523 56.3484 19.0 58.005001 22.0 59.013199 348.0 61.9879 24.0 69.394203 22.0 71.013397 269.0 72.992699 26.0 73.0289 82.0 83.013199 36.0 85.029198 89.0 89.024101 142.0 90.014297 20.0 93.034401 30.0 93.085899 21.0 95.013901 35.0 97.029999 27.0 99.008499 34.0 101.0243 263.0 103.0401 85.0 113.024597 154.0 118.992203 22.0 119.035004 68.0 125.0243 173.0 131.035202 154.0 140.172699 24.0 143.034607 28.0 153.186096 23.0 156.517899 24.0 161.045593 131.0 163.061295 204.0 178.569794 24.0 247.081894 47.0 269.10321 730.0 299.054688 53.0 307.067688 29.0 307.103394 726.0 401.144409 999.0 435.004395 30.0 461.109314 72.0 461.166901 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336063 PEPMASS=160.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 42.9957 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2674_neg:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336063 SCANS=14524 57.413101 13.0 61.9879 22.0 100.008499 18.0 101.005203 14.0 105.301903 10.0 116.928497 128.0 117.0233 10.0 117.045799 999.0 131.984604 18.0 132.917603 25.0 132.981598 17.0 136.404404 10.0 141.928299 14.0 142.9245 19.0 159.893799 49.0 159.938797 14.0 160.040695 27.0 160.051498 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336064 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 304.2041 Da; putative annotation: N/A; putative formula: C19H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336064 SCANS=14525 56.902599 96.0 57.0331 103.0 59.012299 392.0 71.012199 367.0 72.991302 110.0 74.965897 92.0 75.007202 305.0 78.7967 98.0 82.509003 105.0 85.027901 665.0 87.007599 125.0 95.012398 130.0 99.007301 154.0 111.190002 102.0 113.023003 807.0 123.680298 102.0 160.466705 123.0 175.023895 130.0 189.888306 100.0 241.081207 110.0 259.206909 999.0 303.197113 975.0 303.40271 113.0 372.027588 105.0 374.484589 103.0 394.109314 99.0 394.332611 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336065 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 400.1362 Da; putative annotation: N/A; putative formula: C31H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1008:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336065 SCANS=14526 59.013199 95.0 67.018402 45.0 68.997597 57.0 69.034103 48.0 71.013298 177.0 85.029198 93.0 89.0242 152.0 91.0187 90.0 95.013702 158.0 97.029404 37.0 101.024399 129.0 108.021698 637.0 109.029404 157.0 111.008598 35.0 113.024597 74.0 119.034798 74.0 121.029503 140.0 123.008797 277.0 123.045197 238.0 125.0243 78.0 132.021606 41.0 135.008698 170.0 136.016693 50.0 137.024399 188.0 139.003799 51.0 148.016693 55.0 150.032196 141.0 151.003601 36.0 152.011505 427.0 153.019302 270.0 162.032104 185.0 163.039703 39.0 166.026901 44.0 167.034897 522.0 177.055695 47.0 178.026993 214.0 179.034607 37.0 193.050598 49.0 197.060501 107.0 209.045197 64.0 213.055298 50.0 221.0457 357.0 237.040298 73.0 243.066101 499.0 323.098389 38.0 375.072906 67.0 405.080414 999.0 447.093811 79.0 459.113403 140.0 567.13501 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336066 PEPMASS=663.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 514.3138 Da; putative annotation: N/A; putative formula: C27H46O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:11940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336066 SCANS=14527 52.8265 124.0 55.173599 107.0 56.734402 126.0 57.592201 114.0 58.793499 120.0 59.013302 675.0 71.013397 628.0 74.427399 168.0 77.364098 133.0 81.015701 151.0 85.029099 171.0 89.0242 999.0 101.024399 629.0 102.705299 133.0 112.985901 237.0 113.024696 376.0 119.035301 390.0 129.019302 187.0 131.035095 592.0 149.045593 264.0 179.055496 165.0 191.056 396.0 205.485306 146.0 231.166397 148.0 287.223297 234.0 304.764801 159.0 324.486115 144.0 351.925415 173.0 385.925293 148.0 480.101715 165.0 487.885498 143.0 532.082703 148.0 536.069824 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336067 PEPMASS=845.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (delta mass: 564.2728 Da; putative annotation: N/A; putative formula: C18H36N12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8338:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336067 SCANS=14528 155.109406 14.0 183.101898 14.0 189.1297 23.0 193.1203 12.0 195.141495 44.0 219.137802 75.0 235.136902 14.0 237.149704 342.0 238.155106 12.0 245.117706 11.0 263.130005 80.0 281.140289 999.0 282.145111 65.0 563.289124 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336068 PEPMASS=613.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 318.131 Da; putative annotation: N/A; putative formula: C14H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B11:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336068 SCANS=14529 51.5299 140.0 66.676201 148.0 83.049698 460.0 83.269402 179.0 85.095001 187.0 85.7351 154.0 109.260101 196.0 148.223602 211.0 154.463104 222.0 155.071198 375.0 165.055695 345.0 169.086105 279.0 179.071396 410.0 187.697601 220.0 189.0914 999.0 197.082199 301.0 228.583893 179.0 283.110992 496.0 295.136292 940.0 371.121002 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336069 PEPMASS=663.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 218.152 Da; putative annotation: N/A; putative formula: C11H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8386:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336069 SCANS=14530 181.086197 95.0 285.071808 10.0 343.153595 129.0 355.117401 15.0 369.095795 18.0 369.136414 294.0 383.220612 10.0 413.197601 21.0 423.178802 50.0 427.213013 903.0 481.261993 225.0 663.355774 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336070 PEPMASS=603.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 424.195 Da; putative annotation: N/A; putative formula: C21H33N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336070 SCANS=14531 55.0182 28.0 57.033699 61.0 59.0131 715.0 69.0345 15.0 71.013496 765.0 72.992302 35.0 73.028999 373.0 75.008202 17.0 81.034203 23.0 83.013298 117.0 85.029404 316.0 87.008102 37.0 89.024002 389.0 95.013199 29.0 99.009102 73.0 99.045502 19.0 101.024101 987.0 109.029297 21.0 113.024399 390.0 118.080803 16.0 119.034599 99.0 123.083199 21.0 125.024002 60.0 127.041 31.0 130.207901 15.0 131.070496 15.0 134.465698 18.0 137.023193 16.0 143.034897 35.0 145.049698 100.0 159.029694 36.0 161.045807 312.0 161.057693 25.0 163.041702 33.0 166.026306 15.0 167.072205 29.0 179.057297 32.0 181.051102 37.0 187.097702 77.0 205.109604 16.0 211.062302 30.0 217.108002 154.0 249.133102 999.0 277.150787 18.0 307.104187 21.0 395.192108 885.0 424.950409 16.0 444.06839 18.0 523.601196 17.0 557.24469 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336071 PEPMASS=931.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 752.3464 Da; putative annotation: N/A; putative formula: C47H48N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D10_34:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336071 SCANS=14532 50.670799 98.0 54.378201 95.0 59.0131 559.0 68.8078 86.0 71.013199 375.0 73.0289 337.0 82.5028 89.0 83.013199 142.0 89.023804 297.0 91.891098 150.0 101.024101 317.0 108.252701 111.0 116.925797 116.0 119.034897 127.0 133.636002 113.0 138.117599 97.0 157.667404 110.0 161.045303 999.0 179.055801 384.0 213.9198 111.0 221.067307 263.0 291.648193 151.0 303.475586 131.0 341.109314 171.0 353.84729 113.0 383.11911 264.0 404.089691 132.0 425.129211 151.0 545.174011 169.0 621.903381 123.0 635.504517 134.0 758.024597 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336072 PEPMASS=881.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 702.3835 Da; putative annotation: N/A; putative formula: C49H46N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336072 SCANS=14533 59.012901 999.0 63.5354 128.0 71.0131 681.0 85.028702 369.0 89.024101 677.0 101.0242 588.0 113.0243 621.0 119.034897 286.0 125.024498 147.0 149.544403 192.0 161.045105 250.0 163.369095 161.0 179.055801 345.0 198.366699 176.0 221.066696 284.0 235.319199 158.0 297.648804 165.0 381.485901 184.0 474.084808 186.0 475.445496 203.0 565.659119 179.0 640.922119 172.0 851.116577 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336073 PEPMASS=543.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 60.0243 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336073 SCANS=14534 59.014198 999.0 59.021 86.0 71.014297 168.0 73.030502 80.0 85.0298 106.0 89.024399 144.0 101.025597 176.0 113.025398 169.0 261.082397 59.0 381.134003 239.0 411.138092 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336074 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 27.974 Da; putative annotation: N/A; putative formula: CO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_12_T10_NEG:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336074 SCANS=14535 55.017899 177.0 55.018299 237.0 55.0187 190.0 59.012501 333.0 59.012901 568.0 59.013302 725.0 59.013699 551.0 59.014198 315.0 71.012299 295.0 71.012901 532.0 71.013397 727.0 71.014 599.0 71.014603 357.0 72.991997 243.0 72.992599 368.0 72.993202 348.0 72.993698 219.0 73.028603 160.0 73.029198 197.0 75.007599 247.0 75.008202 384.0 75.008797 384.0 75.009399 247.0 80.964699 205.0 80.965302 197.0 85.029099 179.0 85.0299 165.0 89.023102 266.0 89.023903 435.0 89.024696 482.0 89.025497 329.0 89.026299 171.0 89.039001 183.0 89.039803 215.0 101.023598 162.0 101.024597 179.0 131.034103 219.0 131.035507 235.0 131.036896 157.0 133.028397 238.0 133.0298 266.0 133.031296 180.0 177.014801 443.0 177.016998 768.0 177.019302 999.0 177.0215 771.0 177.023697 451.0 177.075806 243.0 177.078003 264.0 177.080307 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336075 PEPMASS=517.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 195.9544 Da; putative annotation: N/A; putative formula: C2H4N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336075 SCANS=14536 78.959198 20.0 211.001297 649.0 322.045288 999.0 420.022186 116.0 518.221497 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336076 PEPMASS=901.802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.2834 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DXB-2:scan:3437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336076 SCANS=14537 142.012299 59.0 152.996094 76.0 173.840302 38.0 197.972107 39.0 198.0746 47.0 241.012405 96.0 241.926804 39.0 253.217697 137.0 255.232498 53.0 281.24881 454.0 282.252014 128.0 303.449005 73.0 308.11441 49.0 417.240112 70.0 425.539612 42.0 579.294678 70.0 609.920227 43.0 612.678589 46.0 696.516907 55.0 744.552979 47.0 775.549927 50.0 833.516785 999.0 901.516785 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336077 PEPMASS=504.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 325.8805 Da; putative annotation: N/A; putative formula: C15H2O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336077 SCANS=14538 59.013901 266.0 60.016899 48.0 61.017799 24.0 63.975601 24.0 63.9786 36.0 71.013901 292.0 72.016899 33.0 73.029602 30.0 85.029503 23.0 87.009003 108.0 89.024498 497.0 90.027702 74.0 91.028397 95.0 96.922096 50.0 97.011902 299.0 101.024498 283.0 102.027702 60.0 103.028702 39.0 104.954002 42.0 112.985703 999.0 113.024498 143.0 114.027901 49.0 115.028603 26.0 119.034599 75.0 121.039398 31.0 131.034897 35.0 143.034805 71.0 144.037903 23.0 145.039993 27.0 161.045502 74.0 162.049194 35.0 164.927094 176.0 164.999496 141.0 174.956207 103.0 179.056305 380.0 180.059006 70.0 180.8992 29.0 180.973099 91.0 181.060699 150.0 221.066498 216.0 222.070908 120.0 223.071396 162.0 232.894501 29.0 232.914902 54.0 232.987198 218.0 242.942001 36.0 248.960098 105.0 300.973785 53.0 325.105103 26.0 505.166199 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336078 PEPMASS=424.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 245.8554 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098365_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336078 SCANS=14539 55.167099 79.0 59.012501 765.0 71.012398 866.0 72.991699 215.0 73.028 290.0 75.007103 639.0 80.058601 87.0 85.028099 256.0 87.007202 292.0 89.022903 752.0 91.570198 94.0 96.958801 704.0 97.028 253.0 99.007599 110.0 101.023003 999.0 104.519798 105.0 106.720497 103.0 110.536598 99.0 112.984299 155.0 113.0233 754.0 113.344299 124.0 118.964897 136.0 119.033897 391.0 125.0233 126.0 129.017899 297.0 131.033798 139.0 142.973907 161.0 142.983597 124.0 154.973801 141.0 158.977402 195.0 159.029602 167.0 161.044693 321.0 174.955399 335.0 179.054993 284.0 186.928101 622.0 196.976196 143.0 201.997696 101.0 202.902893 136.0 204.9664 254.0 209.717697 132.0 217.031998 136.0 221.066406 643.0 238.880203 121.0 254.918793 233.0 272.938995 131.0 288.935089 357.0 316.224213 147.0 357.103912 861.0 379.082001 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336079 PEPMASS=190.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 18.0089 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:60:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336079 SCANS=14540 87.925797 28.0 101.952599 13.0 102.949699 136.0 103.921204 58.0 116.051598 12.0 123.946701 20.0 144.045105 417.0 145.048599 17.0 146.060699 16.0 146.938293 70.0 172.039001 999.0 173.042007 49.0 190.049194 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336080 PEPMASS=574.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100610 Thymidine-5'-diphosphate|dTDP|deoxy-TDP|Deoxythymidine 5'-diphosphate|Thymidine 5'-diphosphate (delta mass: 173.106 Da; putative annotation: N/A; putative formula: C9H11N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:4:scan:5083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336080 SCANS=14541 74.093697 11.0 78.959503 999.0 91.914803 13.0 96.970703 113.0 125.036598 78.0 144.893494 13.0 158.924393 713.0 176.934494 75.0 176.994598 71.0 188.994904 16.0 195.0056 18.0 238.950897 13.0 256.962585 247.0 269.994507 19.0 274.973114 121.0 275.577515 13.0 303.03949 12.0 314.020599 44.0 314.371185 12.0 321.049286 12.0 332.027588 11.0 383.0065 162.0 401.015808 298.0 428.163086 12.0 471.986786 13.0 556.111511 241.0 574.120728 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336081 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040"" (delta mass: 5.4126 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S082:scan:4104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336081 SCANS=14542 131.083099 337.0 170.091507 256.0 214.024796 431.0 214.083801 999.0 215.104996 144.0 217.107193 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336082 PEPMASS=412.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 251.0946 Da; putative annotation: N/A; putative formula: C16H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336082 SCANS=14543 59.0191 22.0 59.028099 17.0 71.0159 117.0 73.036003 60.0 83.017403 19.0 85.030602 32.0 89.025803 37.0 89.036102 13.0 101.024696 158.0 113.026199 98.0 119.034798 54.0 143.0392 70.0 159.028397 63.0 161.045898 462.0 179.059204 88.0 221.068604 21.0 233.071793 41.0 245.066605 16.0 245.0728 24.0 249.092606 25.0 250.099701 11.0 251.114105 999.0 263.065613 17.0 263.082306 25.0 412.166107 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336083 PEPMASS=325.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 176.0496 Da; putative annotation: N/A; putative formula: C9H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336083 SCANS=14544 57.0401 510.0 59.016201 999.0 59.0224 74.0 71.013397 244.0 71.018402 81.0 85.033897 267.0 89.024002 500.0 101.027298 194.0 113.025101 872.0 119.037102 211.0 131.043701 829.0 149.038605 471.0 153.090805 239.0 159.037094 243.0 162.014999 491.0 182.033096 651.0 221.061295 287.0 222.071396 575.0 325.098114 870.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336084 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336084 SCANS=14545 52.8148 34.0 55.017502 32.0 58.2556 36.0 59.012199 353.0 61.740601 36.0 65.987503 36.0 71.012199 999.0 73.027802 225.0 81.337997 48.0 83.0121 79.0 85.027802 433.0 85.999298 56.0 87.007301 275.0 89.022903 194.0 95.012604 53.0 99.2379 39.0 101.023003 508.0 113.022903 221.0 125.746696 45.0 161.044495 207.0 201.111893 97.0 218.1763 40.0 275.068909 40.0 291.144714 312.0 304.799408 46.0 423.187714 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336085 PEPMASS=236.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 57.957 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:5363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336085 SCANS=14546 59.012402 308.0 60.015701 19.0 103.918602 17.0 124.005699 10.0 134.059296 155.0 154.009796 14.0 154.048904 12.0 176.969803 13.0 178.049103 999.0 179.052505 45.0 194.979996 26.0 209.945801 11.0 236.007904 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336086 PEPMASS=655.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 410.2161 Da; putative annotation: N/A; putative formula: C19H38O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336086 SCANS=14547 82.028603 38.0 84.044197 11.0 88.039101 20.0 96.008202 13.0 96.958801 18.0 98.023499 13.0 108.080597 11.0 110.023598 52.0 112.0392 16.0 113.070801 27.0 114.054901 38.0 116.070602 128.0 127.050301 45.0 127.0867 33.0 128.034195 999.0 129.102402 21.0 137.107605 16.0 141.066299 11.0 144.076904 17.0 151.086502 17.0 152.070908 10.0 155.081802 23.0 155.117599 13.0 157.133606 13.0 163.086899 23.0 166.086594 32.0 169.097595 12.0 181.097504 39.0 183.113205 322.0 197.103699 17.0 200.139893 73.0 201.124207 22.0 215.1147 13.0 225.087799 16.0 227.1035 413.0 242.151596 16.0 245.113602 14.0 280.166504 23.0 286.140808 16.0 365.218597 20.0 427.230499 15.0 655.336914 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336087 PEPMASS=489.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 320.2343 Da; putative annotation: N/A; putative formula: C14H33N4O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:7392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336087 SCANS=14548 52.5588 19.0 54.935001 18.0 57.369202 16.0 61.277302 15.0 61.986801 19.0 65.338501 16.0 99.363602 18.0 107.934898 16.0 121.028198 48.0 121.684898 19.0 121.715698 21.0 122.0354 19.0 123.0439 137.0 135.043793 122.0 147.288803 21.0 149.023499 80.0 150.030899 184.0 151.025803 22.0 151.038803 999.0 151.051102 39.0 163.130402 19.0 165.054504 145.0 177.018295 38.0 181.560394 19.0 193.049805 32.0 217.292801 16.0 227.336594 21.0 230.018005 23.0 281.15979 22.0 353.136993 26.0 374.910187 19.0 408.9823 32.0 427.252014 33.0 457.256409 140.0 489.279907 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336088 PEPMASS=409.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 230.0729 Da; putative annotation: N/A; putative formula: C17H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336088 SCANS=14549 59.014099 717.0 71.014297 476.0 73.0298 156.0 79.244698 157.0 89.024696 999.0 94.227898 152.0 99.009598 220.0 100.9338 345.0 101.025101 493.0 114.951103 147.0 119.035896 163.0 122.652 144.0 123.046097 584.0 143.910294 143.0 149.046295 327.0 161.045303 241.0 176.864594 134.0 211.098999 896.0 341.035614 442.0 341.088806 226.0 347.046814 230.0 359.046387 229.0 363.042114 236.0 363.167603 315.0 381.182495 153.0 409.101013 304.0 409.172485 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336089 PEPMASS=468.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 307.1631 Da; putative annotation: N/A; putative formula: C13H25NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B2:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336089 SCANS=14550 50.565102 32.0 55.6926 32.0 56.6576 31.0 59.013199 149.0 62.099899 40.0 71.013298 271.0 72.888397 43.0 73.028999 146.0 85.029198 109.0 89.024002 127.0 99.008904 59.0 101.024498 415.0 111.906403 41.0 113.024498 195.0 117.9814 46.0 159.029907 90.0 161.045502 329.0 212.346893 43.0 293.160706 999.0 304.382599 49.0 425.203003 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336090 PEPMASS=477.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 298.2507 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F7:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336090 SCANS=14551 59.0131 600.0 63.774502 103.0 71.013496 653.0 86.821701 120.0 89.024101 999.0 101.023598 241.0 119.035202 167.0 161.043198 129.0 280.991302 147.0 297.243713 459.0 297.900909 143.0 360.993713 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336091 PEPMASS=858.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 679.6124 Da; putative annotation: N/A; putative formula: C43H77N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:7147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336091 SCANS=14552 59.013802 999.0 71.013901 588.0 89.024399 940.0 101.024399 533.0 119.034698 221.0 162.670303 173.0 180.533005 200.0 238.423492 190.0 246.679504 205.0 247.551697 183.0 281.248291 784.0 340.250488 247.0 438.39621 427.0 539.638489 187.0 678.605774 312.0 696.624023 306.0 773.533875 240.0 842.039612 189.0 858.663574 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336092 PEPMASS=467.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 288.1928 Da; putative annotation: N/A; putative formula: C12H20N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336092 SCANS=14553 59.013 520.0 68.605301 120.0 71.013199 850.0 71.902603 115.0 73.028801 355.0 78.974503 120.0 83.013199 158.0 85.029099 322.0 89.023697 145.0 89.7034 130.0 91.890099 287.0 101.024101 999.0 113.024498 245.0 161.045502 396.0 284.36911 129.0 297.756714 136.0 305.197815 492.0 340.916595 160.0 358.701691 138.0 467.248688 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336093 PEPMASS=507.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 164.063 Da; putative annotation: N/A; putative formula: C5H14N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098471_n:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336093 SCANS=14554 59.012299 669.0 59.562901 239.0 59.689098 185.0 62.804001 193.0 63.280499 204.0 69.530403 190.0 70.422203 191.0 71.012299 661.0 72.7145 205.0 89.023003 743.0 91.062103 202.0 97.010201 192.0 101.022903 395.0 104.8955 206.0 135.043793 999.0 149.059692 337.0 161.060699 282.0 167.070496 513.0 177.054306 270.0 179.070908 665.0 181.0224 220.0 215.071304 452.0 283.096985 395.0 296.570587 229.0 309.114807 433.0 315.124695 298.0 327.125793 399.0 343.119598 429.0 345.135315 471.0 349.956085 263.0 357.137085 492.0 507.190186 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336094 PEPMASS=603.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 302.1152 Da; putative annotation: N/A; putative formula: C12H23N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336094 SCANS=14555 57.033901 16.0 65.002701 16.0 68.997597 10.0 108.899399 11.0 118.868698 13.0 119.050003 25.0 124.016602 131.0 125.0243 135.0 139.039902 17.0 152.011505 335.0 156.007202 12.0 165.019699 36.0 166.027298 32.0 167.035004 11.0 180.041901 11.0 193.051102 15.0 202.762299 10.0 203.071304 18.0 220.435303 12.0 240.080399 11.0 253.050995 122.0 268.073792 34.0 273.076813 14.0 283.098114 42.0 286.08371 14.0 301.108185 999.0 603.42981 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336095 PEPMASS=1029.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 672.6338 Da; putative annotation: N/A; putative formula: C47H80N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_67:scan:28861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336095 SCANS=14556 339.199799 999.0 982.328918 48.0 983.823303 157.0 983.823303 376.0 985.832581 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336096 PEPMASS=533.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 372.2151 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336096 SCANS=14557 55.017399 51.0 55.837898 24.0 57.033298 41.0 59.012402 402.0 59.252602 29.0 61.984402 20.0 61.9869 824.0 63.307098 26.0 68.739098 26.0 71.012398 573.0 71.016403 25.0 72.991699 39.0 73.028 153.0 78.574203 24.0 78.9244 24.0 83.012398 100.0 85.028 295.0 87.007599 27.0 89.022903 234.0 95.012299 60.0 99.007004 60.0 101.023102 599.0 108.907402 25.0 113.023201 289.0 119.033997 132.0 125.023201 50.0 143.034393 33.0 146.960098 103.0 156.333801 31.0 161.044403 110.0 163.950394 93.0 174.955307 127.0 179.055099 45.0 186.539093 32.0 191.785797 28.0 191.945404 999.0 209.154404 43.0 242.942001 57.0 259.933105 370.0 327.923187 73.0 371.206299 328.0 372.211609 79.0 506.123413 32.0 533.260803 591.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336097 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 486.1606 Da; putative annotation: Massbank:PR100589 Maltotriose|Amylotriose|alpha-1,4-Glucotriose|Triomaltose|O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose|(Glc(alpha1-4)Glc(alpha1-4)Glc)|Maltotriose hydrate; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:8487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336097 SCANS=14558 58.005699 64.0 59.013599 491.0 69.0345 76.0 71.009201 25.0 71.013702 856.0 71.018402 25.0 72.992996 74.0 73.029297 191.0 74.651604 16.0 78.9589 27.0 81.0345 21.0 83.013702 111.0 85.029404 170.0 87.0084 84.0 89.0242 270.0 94.161301 16.0 95.013603 64.0 97.029503 162.0 97.430801 16.0 99.008797 43.0 101.016701 39.0 101.0243 775.0 111.009399 18.0 113.0242 143.0 115.039497 36.0 119.034698 110.0 125.0242 88.0 131.034393 25.0 143.034698 74.0 161.029999 27.0 161.045395 573.0 179.055893 308.0 193.214996 15.0 213.673798 85.0 213.699707 35.0 221.066299 410.0 263.076508 66.0 281.087402 68.0 304.900909 21.0 323.097992 209.0 337.679596 16.0 341.10791 170.0 383.11911 999.0 425.130188 47.0 443.138794 38.0 485.149811 165.0 545.171326 272.0 587.185608 49.0 605.209229 20.0 707.224304 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336098 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 156.0422 Da; putative annotation: 4-Ketopimelic acid; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:2383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336098 SCANS=14559 81.0345 42.0 83.013802 12.0 83.050201 413.0 83.054497 12.0 85.029404 43.0 93.0345 169.0 95.050201 14.0 99.008797 11.0 101.024399 54.0 107.013901 12.0 109.029503 183.0 111.045197 999.0 111.049797 31.0 111.051903 25.0 111.0541 11.0 113.024498 61.0 121.029503 219.0 123.045197 748.0 123.050499 19.0 123.053101 16.0 125.024399 29.0 127.0401 32.0 134.037292 12.0 137.024506 242.0 151.003693 36.0 155.035004 387.0 159.029999 22.0 161.045593 212.0 202.078796 78.0 202.095901 16.0 202.100601 11.0 242.058502 27.0 243.066498 10.0 261.077209 10.0 273.098114 21.0 285.097992 74.0 293.066895 19.0 317.087891 90.0 335.077209 17.0 405.119202 29.0 423.1297 952.0 423.156311 13.0 473.106812 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336099 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 144.042 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:5229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336099 SCANS=14560 59.0131 276.0 59.913502 35.0 63.836601 44.0 65.269203 43.0 71.013298 490.0 73.028702 90.0 78.6688 38.0 79.919098 39.0 80.3451 39.0 85.029099 952.0 87.008301 82.0 89.024101 501.0 95.693901 48.0 101.0243 999.0 113.0243 234.0 115.0401 243.0 119.034798 109.0 125.0242 68.0 130.683807 49.0 138.426605 47.0 143.034805 600.0 161.045197 71.0 176.153305 43.0 179.055801 125.0 180.689804 44.0 221.066803 191.0 323.098785 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336100 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 160.0371 Da; putative annotation: L-Gulonolactone CollisionEnergy:102040; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336100 SCANS=14561 53.941898 189.0 59.012798 698.0 61.685799 157.0 68.806198 170.0 69.603798 164.0 70.1866 151.0 70.2444 180.0 71.012802 646.0 84.122299 176.0 85.767197 161.0 87.007797 470.0 89.023499 999.0 91.107903 163.0 101.0233 323.0 111.007797 158.0 112.945999 151.0 113.0233 564.0 115.502296 159.0 118.050003 208.0 129.018402 653.0 131.033798 167.0 141.018402 712.0 161.045303 226.0 168.579605 192.0 170.018295 162.0 179.055603 402.0 189.269302 164.0 217.719604 252.0 258.459686 172.0 339.093109 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336101 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 272.0687 Da; putative annotation: N/A; putative formula: C15H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096951_n:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336101 SCANS=14562 51.5466 151.0 55.131302 168.0 56.493401 150.0 59.012402 822.0 71.012398 548.0 75.0215 157.0 89.023003 786.0 101.023003 252.0 113.022797 214.0 119.033501 232.0 123.398003 164.0 138.032104 217.0 153.054901 470.0 165.019302 185.0 180.042496 534.0 195.065903 999.0 210.053497 204.0 215.070007 206.0 225.076401 429.0 240.534607 183.0 256.074188 444.0 260.036011 196.0 271.098114 674.0 289.074005 334.0 316.098602 208.0 330.025085 206.0 331.119293 256.0 388.908997 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336102 PEPMASS=458.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALATE (delta mass: 325.1158 Da; putative annotation: N/A; putative formula: C15H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_14_Top10_posneg:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336102 SCANS=14563 71.012604 69.0 71.012901 249.0 71.013199 567.0 71.013496 913.0 71.013702 999.0 71.014 681.0 71.014297 356.0 71.014603 106.0 72.991997 57.0 72.992302 181.0 72.992599 322.0 72.992897 437.0 72.993202 358.0 72.9935 213.0 72.993797 78.0 87.008003 59.0 87.0084 111.0 87.008797 159.0 87.009201 139.0 87.009598 85.0 89.023598 63.0 89.024002 130.0 89.024399 200.0 89.024803 196.0 89.0252 125.0 89.025597 59.0 93.033997 108.0 93.034401 178.0 93.034798 201.0 93.035202 139.0 93.035698 74.0 115.0028 84.0 115.003403 135.0 115.003998 145.0 115.004601 97.0 133.012497 132.0 133.013306 301.0 133.014008 483.0 133.014694 508.0 133.015503 339.0 133.016205 176.0 133.016907 61.0 145.060501 60.0 145.061401 101.0 145.062195 120.0 145.063004 87.0 194.045395 89.0 194.046707 93.0 194.048004 63.0 263.103088 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336103 PEPMASS=789.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 610.4085 Da; putative annotation: N/A; putative formula: C29H55N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336103 SCANS=14564 59.012402 282.0 61.987 94.0 63.2015 66.0 71.012299 370.0 73.028198 171.0 85.027901 127.0 89.022797 161.0 96.9991 156.0 101.0233 409.0 103.038696 116.0 113.023003 118.0 129.599594 66.0 133.425201 68.0 139.449402 69.0 161.044403 329.0 218.202698 84.0 219.192795 67.0 261.316193 82.0 262.012299 69.0 303.967499 75.0 435.347198 201.0 597.40387 162.0 743.456482 999.0 789.466614 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336104 PEPMASS=1517.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309277 Flavone base + 3O, 2MeO, O-HexA (delta mass: 1012.2192 Da; putative annotation: N/A; putative formula: C46H44N8O13S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3295:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336104 SCANS=14565 85.031998 19.0 99.008598 18.0 113.024902 156.0 115.003899 14.0 117.022797 12.0 129.017197 12.0 157.014603 24.0 175.026001 143.0 176.026596 10.0 243.030594 27.0 257.045685 14.0 271.024902 24.0 285.043488 26.0 286.047302 30.0 314.044708 339.0 315.050507 41.0 329.068115 999.0 330.072388 109.0 331.078308 13.0 505.099487 946.0 506.102112 162.0 507.106506 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336105 PEPMASS=992.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 651.5011 Da; putative annotation: N/A; putative formula: C37H69N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336105 SCANS=14566 71.012497 144.0 78.957703 118.0 84.989197 382.0 89.023003 322.0 92.926804 103.0 94.923798 160.0 101.023102 152.0 113.022903 50.0 116.9711 38.0 118.968399 48.0 119.033699 117.0 143.034195 33.0 152.994797 261.0 161.045105 50.0 172.957504 106.0 179.055099 309.0 212.960403 57.0 255.232407 328.0 256.236908 130.0 257.239685 48.0 259.096893 170.0 279.232513 30.0 281.248413 239.0 283.242889 45.0 283.265503 328.0 284.267487 51.0 303.232513 232.0 327.233093 235.0 328.237 28.0 331.264313 31.0 341.087708 29.0 341.108887 999.0 342.111786 105.0 343.113312 34.0 417.240906 28.0 419.256897 376.0 420.260406 43.0 425.256714 53.0 437.266693 108.0 467.255188 40.0 655.427124 51.0 656.422974 96.0 718.544922 28.0 720.549622 34.0 746.511475 55.0 747.500122 423.0 748.49823 154.0 818.513977 29.0 834.526672 36.0 910.551086 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336106 PEPMASS=941.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 792.2548 Da; putative annotation: N/A; putative formula: C37H36N12O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336106 SCANS=14567 71.012703 223.0 74.225601 155.0 81.429298 135.0 89.023598 519.0 101.023697 403.0 113.023201 384.0 131.034195 999.0 134.171494 135.0 149.044601 949.0 149.291397 170.0 149.985901 160.0 164.060196 154.0 209.701401 153.0 221.064606 170.0 335.098297 209.0 395.116791 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336107 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_040:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336107 SCANS=14568 57.0336 810.0 59.012798 774.0 69.033897 195.0 71.049103 280.0 72.991997 459.0 73.028 458.0 81.033501 221.0 83.049301 341.0 87.007401 302.0 87.043999 264.0 93.070297 165.0 95.048798 453.0 97.028099 206.0 97.064598 332.0 107.048897 280.0 109.064903 314.0 111.044502 229.0 113.0224 139.0 120.340302 179.0 121.064301 334.0 123.043297 221.0 123.080299 356.0 125.059998 320.0 135.080307 216.0 137.095505 290.0 139.074402 235.0 139.112198 296.0 147.078003 172.0 153.091797 221.0 165.090607 999.0 181.0867 253.0 183.100403 629.0 209.080307 233.0 227.090195 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336108 PEPMASS=564.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 221.0842 Da; putative annotation: N/A; putative formula: C15H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336108 SCANS=14569 54.150299 109.0 54.739399 122.0 55.086601 120.0 59.0131 454.0 61.119301 156.0 61.987701 510.0 71.013199 534.0 73.580299 118.0 75.020302 135.0 89.0242 640.0 101.0243 771.0 113.0242 312.0 151.039795 153.0 163.379105 152.0 173.4133 151.0 205.046204 145.0 220.070404 239.0 229.603699 138.0 236.867706 146.0 329.140594 429.0 344.128204 243.0 359.148987 999.0 402.129913 324.0 521.198975 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336109 PEPMASS=822.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 673.206 Da; putative annotation: N/A; putative formula: C38H31N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336109 SCANS=14570 59.012699 490.0 71.012703 515.0 71.533501 344.0 73.028801 315.0 89.023102 538.0 101.023598 562.0 113.023499 908.0 119.4972 352.0 131.0336 448.0 221.914703 410.0 248.427307 363.0 312.08551 422.0 358.559509 323.0 416.213409 999.0 740.863281 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336110 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336110 SCANS=14571 59.012798 504.0 71.012703 691.0 81.427902 99.0 85.028297 183.0 87.007698 195.0 89.023399 599.0 97.028198 255.0 101.0233 300.0 108.059998 98.0 113.023499 892.0 115.472801 91.0 115.918198 91.0 142.049896 164.0 143.033401 373.0 143.053299 329.0 143.961197 145.0 145.033401 102.0 147.0298 92.0 158.973801 175.0 161.044907 448.0 171.028595 359.0 173.044907 631.0 188.997894 270.0 189.112503 145.0 200.013596 85.0 230.959793 94.0 232.987198 418.0 233.065506 999.0 233.087204 102.0 233.154007 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336111 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 57.0213 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336111 SCANS=14572 59.012699 27.0 74.023697 469.0 86.023697 117.0 88.039299 35.0 93.033501 56.0 106.041298 15.0 114.0186 17.0 119.049202 100.0 121.064796 14.0 128.034103 18.0 132.029297 66.0 133.064896 14.0 147.956802 22.0 148.075897 85.0 150.091797 19.0 163.039307 450.0 165.054993 88.0 176.070602 46.0 180.066406 32.0 192.066101 54.0 194.060394 10.0 194.081696 764.0 220.060898 28.0 238.071701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336112 PEPMASS=378.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 119.0826 Da; putative annotation: N/A; putative formula: C2H9N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336112 SCANS=14573 50.726299 105.0 55.416801 111.0 59.436001 116.0 65.264503 105.0 78.958099 380.0 96.959 262.0 96.968597 149.0 112.096397 117.0 128.034302 305.0 146.045502 120.0 146.733398 125.0 152.995193 238.0 171.006607 131.0 193.013 120.0 201.0504 168.0 216.049698 178.0 259.022491 999.0 321.468597 130.0 360.101593 113.0 378.112793 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336113 PEPMASS=467.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 288.0843 Da; putative annotation: N/A; putative formula: C12H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336113 SCANS=14574 55.245499 257.0 59.012501 936.0 71.012398 999.0 73.027901 270.0 85.028099 401.0 89.022797 397.0 97.028198 251.0 101.023003 661.0 113.023003 446.0 145.430405 226.0 145.888306 279.0 151.013794 229.0 160.232803 231.0 161.044098 495.0 196.191101 233.0 221.065903 358.0 247.643997 243.0 393.025513 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336114 PEPMASS=418.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 239.0539 Da; putative annotation: N/A; putative formula: C9H9N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336114 SCANS=14575 55.018299 253.0 55.018501 363.0 55.0186 307.0 55.018799 179.0 58.028801 230.0 58.028999 539.0 58.029301 877.0 58.029499 999.0 58.029701 697.0 58.0299 369.0 59.0131 288.0 59.013302 427.0 59.0135 385.0 59.013699 237.0 71.012901 315.0 71.013199 641.0 71.013496 988.0 71.013802 982.0 71.014099 628.0 71.014297 296.0 72.992599 249.0 72.992897 342.0 72.993202 282.0 72.9935 164.0 83.013603 265.0 83.014 319.0 83.014297 232.0 85.029297 196.0 85.029602 209.0 89.023903 310.0 89.0243 477.0 89.024696 476.0 89.025101 305.0 99.008698 172.0 101.023697 277.0 101.0242 395.0 101.024696 338.0 101.025101 202.0 119.034203 275.0 119.034798 367.0 119.0354 295.0 119.036003 175.0 140.034698 283.0 140.035507 374.0 140.036301 298.0 140.037094 171.0 179.054901 178.0 179.056 276.0 179.057205 281.0 179.058304 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336115 PEPMASS=463.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 314.137 Da; putative annotation: N/A; putative formula: C18H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336115 SCANS=14576 50.491299 12.0 57.033901 14.0 59.013302 758.0 62.9949 13.0 68.994904 81.0 69.033997 12.0 71.013199 740.0 72.9925 14.0 73.028702 130.0 77.937698 12.0 78.272202 13.0 83.013496 24.0 85.029099 128.0 87.008301 65.0 89.0243 999.0 97.029404 14.0 99.008301 18.0 99.985497 11.0 101.024597 426.0 102.4552 13.0 112.986099 198.0 113.024597 179.0 117.546204 12.0 119.034798 52.0 123.044502 21.0 123.174103 13.0 125.0242 69.0 131.035202 403.0 131.072098 30.0 143.035095 27.0 149.044907 430.0 161.024994 19.0 161.046494 108.0 166.063095 246.0 181.085999 487.0 191.055298 151.0 219.029602 18.0 235.084396 23.0 293.085785 62.0 323.927612 15.0 331.175293 14.0 363.666809 13.0 417.174103 17.0 463.218597 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336116 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 360.121 Da; putative annotation: N/A; putative formula: C19H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D10_Hand_swab_Tomato:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336116 SCANS=14577 59.013302 483.0 71.0131 706.0 73.029198 139.0 83.013603 85.0 85.0289 198.0 87.008301 52.0 89.0242 593.0 95.013496 41.0 97.029297 47.0 99.008499 73.0 101.0243 542.0 108.021599 47.0 109.029404 53.0 111.008301 126.0 113.024498 252.0 121.029297 84.0 123.009499 82.0 123.045601 65.0 125.023903 116.0 131.035004 299.0 137.024704 196.0 138.032898 46.0 139.004196 45.0 139.039597 45.0 143.034698 66.0 149.046295 294.0 152.012207 112.0 152.047501 481.0 153.019104 40.0 153.055405 119.0 161.045807 134.0 166.998993 49.0 167.035202 254.0 167.072098 502.0 181.013794 119.0 181.050507 48.0 182.022903 175.0 183.031006 167.0 191.055206 85.0 197.046494 441.0 197.082596 40.0 233.065704 90.0 293.088806 72.0 311.07901 69.0 326.065887 73.0 327.072815 116.0 331.173492 152.0 341.086212 518.0 463.216797 999.0 509.167908 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336117 PEPMASS=1381.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 1191.7714 Da; putative annotation: N/A; putative formula: C58H113NO23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_27:scan:16554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336117 SCANS=14578 190.052094 644.0 1335.777466 220.0 1335.818237 604.0 1335.823975 265.0 1335.829834 110.0 1335.835571 371.0 1335.841431 286.0 1335.847168 563.0 1336.805542 449.0 1336.828735 139.0 1336.834595 204.0 1336.840454 228.0 1336.846191 599.0 1336.852051 379.0 1336.863647 204.0 1337.677002 175.0 1337.735107 102.0 1337.775757 216.0 1337.845459 400.0 1337.845459 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336118 PEPMASS=1331.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 666.2032 Da; putative annotation: N/A; putative formula: C39H31N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_30:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336118 SCANS=14579 161.043594 335.0 341.098785 255.0 341.101715 380.0 341.107605 262.0 342.108887 300.0 503.153503 305.0 503.157104 212.0 503.157104 544.0 505.958588 147.0 587.169128 335.0 587.172913 532.0 587.176819 255.0 588.182007 272.0 588.182007 342.0 605.176086 295.0 605.195618 122.0 665.083496 295.0 665.202271 172.0 665.202271 197.0 665.206421 307.0 665.21051 357.0 665.21051 430.0 665.2146 270.0 665.2146 682.0 665.2146 999.0 665.222778 152.0 665.698181 285.0 666.210693 395.0 666.214783 295.0 666.387085 187.0 666.526489 100.0 666.546997 197.0 666.612671 135.0 666.629089 147.0 1091.299072 210.0 1169.363159 160.0 1169.368652 195.0 1169.374023 332.0 1169.384888 292.0 1214.890137 90.0 1253.393799 267.0 1272.409058 272.0 1274.121094 120.0 1274.915039 185.0 1331.409424 195.0 1331.415161 95.0 1331.421021 122.0 1331.421021 145.0 1331.426758 320.0 1331.432617 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336119 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:9077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336119 SCANS=14580 51.0312 175.0 51.452202 209.0 53.605598 183.0 54.4589 208.0 58.4851 207.0 59.0131 266.0 71.013397 408.0 74.162399 212.0 79.7407 215.0 83.049896 402.0 89.024101 610.0 101.3713 251.0 109.029503 392.0 121.029503 841.0 127.488701 247.0 127.929901 252.0 144.809692 252.0 162.215103 244.0 169.014099 803.0 182.746902 225.0 196.079102 230.0 205.087006 302.0 231.066406 314.0 238.229004 251.0 247.065506 247.0 248.338104 249.0 263.09201 331.0 279.173187 263.0 312.473511 286.0 318.348907 273.0 324.100494 548.0 339.12381 606.0 385.129486 999.0 434.6763 267.0 449.944611 251.0 459.688812 272.0 461.178711 290.0 463.248993 261.0 511.241211 233.0 535.18158 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336120 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 150.0317 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336120 SCANS=14581 50.890301 32.0 59.012501 347.0 63.651699 28.0 65.483704 39.0 66.243401 27.0 71.012398 194.0 72.991501 120.0 74.023201 41.0 75.176003 36.0 85.027901 50.0 89.022797 265.0 91.797501 82.0 91.802696 47.0 101.022903 90.0 109.028099 33.0 113.022797 67.0 114.949997 44.0 115.997101 32.0 116.070297 92.0 119.033798 65.0 121.597603 33.0 123.0439 233.0 135.0439 999.0 135.054504 47.0 137.469696 32.0 142.945297 35.0 149.023407 42.0 151.039703 41.0 152.009796 54.0 167.033905 230.0 179.033905 620.0 179.048401 59.0 179.146606 36.0 197.0448 163.0 209.044907 107.0 237.013702 38.0 294.299011 33.0 329.087311 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336121 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 87.0513 Da; putative annotation: N/A; putative formula: C4H9NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:3818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336121 SCANS=14582 201.090698 391.0 202.094406 999.0 203.102402 19.0 230.125397 31.0 244.145294 70.0 245.148895 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336122 PEPMASS=278.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.9819 Da; putative annotation: N/A; putative formula: CO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_36HRS_E_LIPID_038_NEG_24April17_Polaroid_HSST-T3-A923:scan:18503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336122 SCANS=14583 104.164398 266.0 120.8983 86.0 132.990799 78.0 136.193604 103.0 174.005997 140.0 186.137894 40.0 204.013 198.0 216.999298 116.0 218.029907 256.0 220.261902 106.0 231.018997 107.0 234.037292 999.0 237.0448 57.0 245.200806 166.0 250.154907 371.0 259.330109 116.0 260.240295 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336123 PEPMASS=533.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.2151 Da; putative annotation: N/A; putative formula: C19H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336123 SCANS=14584 57.032902 18.0 59.012402 77.0 70.186096 12.0 71.012398 120.0 71.015701 22.0 73.027802 34.0 85.028099 68.0 89.023003 999.0 99.007202 26.0 101.022903 146.0 101.115097 16.0 113.023102 93.0 119.034401 21.0 133.0495 66.0 159.029297 31.0 159.298004 16.0 161.044693 137.0 204.6651 18.0 209.154099 21.0 268.677704 16.0 270.301086 17.0 371.208008 350.0 455.562592 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336124 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gentisic acid - 40.0 eV (delta mass: 90.0467 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336124 SCANS=14585 65.038399 33.0 80.025299 25.0 91.012398 10.0 91.0177 176.0 91.798698 20.0 93.033302 73.0 107.012703 40.0 108.013496 10.0 108.020401 112.0 109.028297 600.0 121.028297 47.0 123.007301 11.0 123.043999 43.0 133.028397 107.0 135.007706 393.0 135.018204 13.0 136.015503 150.0 149.023605 93.0 150.031204 10.0 153.018494 40.0 157.064606 17.0 162.838196 14.0 199.075897 49.0 224.046799 17.0 225.055206 115.0 243.066101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336125 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 47.4021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S009:scan:41797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336125 SCANS=14586 255.2379 999.0 256.098602 383.0 256.231995 479.0 297.242493 103.0 299.270111 311.0 301.127991 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336126 PEPMASS=384.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 210.0741 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_07:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336126 SCANS=14587 69.792 26.0 90.946198 12.0 99.924698 15.0 101.0233 16.0 118.736198 14.0 130.055298 28.0 130.065201 614.0 146.417999 14.0 174.039795 35.0 174.055298 999.0 181.071701 15.0 191.098206 16.0 229.049698 14.0 230.026093 13.0 236.101807 15.0 338.09259 12.0 338.124512 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336127 PEPMASS=1142.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 801.2967 Da; putative annotation: N/A; putative formula: C39H51N3O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B5:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336127 SCANS=14588 59.014099 354.0 60.099499 82.0 67.343803 71.0 67.591202 74.0 71.014297 480.0 72.993599 137.0 73.0298 202.0 78.959396 108.0 83.014099 211.0 85.030197 250.0 87.0093 332.0 89.024902 540.0 95.014397 70.0 96.9608 113.0 97.030296 224.0 99.008904 112.0 101.025101 459.0 112.041397 175.0 113.025101 719.0 115.041 106.0 119.035797 99.0 125.025002 999.0 126.056503 135.0 127.041298 125.0 128.037094 100.0 137.063202 72.0 142.051804 202.0 143.035706 592.0 154.051697 572.0 161.0466 307.0 166.0522 141.0 170.045502 75.0 175.061905 166.0 179.057404 193.0 184.061905 140.0 202.073502 229.0 235.083893 135.0 247.081604 83.0 262.094788 354.0 305.089905 109.0 323.099396 206.0 438.162811 119.0 467.140015 78.0 485.151611 169.0 499.170685 184.0 643.213989 216.0 661.220093 726.0 679.233276 652.0 703.236572 101.0 1040.366455 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336128 PEPMASS=386.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 207.8835 Da; putative annotation: N/A; putative formula: H2O5P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096912_n:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336128 SCANS=14589 59.012299 248.0 71.012199 354.0 73.028 210.0 89.022697 600.0 94.822601 74.0 97.028099 113.0 99.223999 77.0 101.022903 513.0 109.782898 83.0 113.022903 146.0 119.033798 123.0 130.982407 318.0 143.033203 130.0 158.977402 999.0 160.775803 76.0 161.044403 204.0 164.934097 204.0 166.931396 282.0 179.055603 370.0 182.907303 138.0 221.066101 235.0 232.922394 246.0 234.919205 612.0 250.896393 237.0 250.921005 147.0 251.018005 129.0 254.856094 85.0 260.873413 176.0 272.95929 661.0 341.108887 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336129 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336129 SCANS=14590 148.746994 110.0 173.5466 184.0 214.921005 37.0 230.778503 37.0 233.911301 40.0 263.440887 40.0 301.071198 61.0 301.107086 57.0 315.122894 126.0 327.122589 936.0 328.125305 130.0 329.160889 52.0 345.108185 284.0 346.105408 45.0 369.718903 42.0 407.655304 39.0 461.201599 999.0 462.204498 110.0 463.124695 450.0 464.12851 69.0 477.17511 251.0 489.175598 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336130 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A4:scan:71 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336130 SCANS=14591 57.033901 43.0 59.013199 454.0 69.034203 35.0 71.013397 337.0 71.0495 20.0 72.992699 139.0 73.028999 133.0 75.008301 216.0 81.034302 19.0 83.013496 775.0 85.029198 278.0 87.008499 91.0 87.0448 47.0 89.0242 238.0 97.029198 90.0 99.008598 52.0 99.044899 33.0 101.001801 41.0 101.024399 999.0 103.003601 49.0 103.039902 29.0 111.045097 21.0 113.024498 145.0 113.060898 18.0 115.040199 116.0 117.019699 29.0 117.055901 35.0 119.035004 74.0 129.019501 49.0 131.035095 156.0 133.014801 24.0 139.002197 26.0 143.034805 30.0 145.050995 21.0 147.030807 27.0 148.991501 44.0 151.916397 16.0 152.986694 50.0 153.0177 27.0 159.029907 52.0 161.045807 112.0 163.0242 16.0 173.045593 17.0 203.056595 37.0 203.093903 33.0 210.813904 18.0 217.626404 17.0 221.046097 22.0 221.067703 239.0 221.1035 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336131 PEPMASS=663.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 218.1317 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3305:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336131 SCANS=14592 149.055206 19.0 181.089096 201.0 262.048187 13.0 285.065002 19.0 311.746613 10.0 325.227386 10.0 343.085907 10.0 343.157715 87.0 355.116608 24.0 369.134186 340.0 383.165497 17.0 413.199188 50.0 416.145386 11.0 423.183899 77.0 426.870605 15.0 427.213715 939.0 480.959106 15.0 481.257599 116.0 632.79187 11.0 662.624878 15.0 663.357727 999.0 663.442322 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336132 PEPMASS=461.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 264.1414 Da; putative annotation: N/A; putative formula: C13H20N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336132 SCANS=14593 150.814804 14.0 164.013702 22.0 169.089401 23.0 181.090103 79.0 182.053894 41.0 197.078903 999.0 199.354599 27.0 248.061203 33.0 277.14679 33.0 291.118805 64.0 304.129211 29.0 417.224609 39.0 461.227112 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336133 PEPMASS=851.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381021-01!8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (delta mass: 426.2189 Da; putative annotation: N/A; putative formula: C21H34N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3140:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336133 SCANS=14594 137.093903 16.0 161.0242 27.0 179.103394 15.0 190.025803 13.0 205.084702 22.0 218.095001 61.0 219.100098 16.0 246.090195 63.0 247.097 256.0 259.131012 21.0 283.133301 22.0 327.125092 14.0 368.123505 15.0 381.206696 51.0 383.1922 17.0 425.196899 999.0 426.201599 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336134 PEPMASS=599.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 291.0961 Da; putative annotation: N/A; putative formula: C11H17NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336134 SCANS=14595 58.248402 53.0 59.013599 76.0 71.013702 124.0 71.287804 47.0 71.373398 48.0 72.992996 103.0 73.029297 88.0 75.606598 53.0 85.5718 51.0 87.0037 94.0 87.008598 995.0 87.013603 108.0 100.040703 94.0 101.0243 121.0 102.809998 58.0 113.024498 338.0 119.035103 108.0 129.019196 178.0 131.035095 395.0 141.135895 63.0 142.050797 159.0 157.014099 126.0 168.684097 57.0 170.046494 336.0 175.024704 999.0 175.322906 58.0 192.065796 104.0 210.076706 91.0 257.059692 62.0 290.0896 318.0 293.887207 53.0 308.098907 267.0 327.071991 71.0 358.492401 63.0 396.115509 195.0 410.130615 82.0 511.180206 221.0 581.188721 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336135 PEPMASS=457.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 278.0643 Da; putative annotation: N/A; putative formula: C13H15N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336135 SCANS=14596 53.092201 38.0 59.0135 96.0 70.595001 37.0 71.013702 156.0 72.249001 38.0 73.029404 128.0 78.985802 51.0 80.728104 46.0 83.014 42.0 89.0243 999.0 97.029503 109.0 98.491096 45.0 101.024597 435.0 109.985802 76.0 111.019798 75.0 113.0242 142.0 115.039398 54.0 119.034698 143.0 131.035004 76.0 143.034805 119.0 149.045303 45.0 161.045593 615.0 179.055893 369.0 204.374405 47.0 221.066498 425.0 260.314514 49.0 263.078186 80.0 298.094788 58.0 389.118286 61.0 457.142487 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336136 PEPMASS=198.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 88.0589 Da; putative annotation: N/A; putative formula: C3H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336136 SCANS=14597 81.037598 111.0 82.0289 56.0 84.047302 435.0 92.026497 178.0 96.043602 162.0 98.0289 82.0 98.063202 123.0 107.0382 128.0 109.022797 366.0 109.032501 86.0 110.028603 455.0 110.036499 173.0 112.041702 87.0 112.076103 262.0 125.047798 92.0 126.0532 185.0 128.030594 140.0 128.037201 467.0 136.004501 144.0 136.0383 96.0 138.028 73.0 154.023407 51.0 154.086197 999.0 180.066696 222.0 198.008499 116.0 198.082993 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336137 PEPMASS=239.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hydroferulic acid (delta mass: 43.9905 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336137 SCANS=14598 93.0355 280.0 94.028999 30.0 107.056 32.0 108.024399 124.0 119.051598 34.0 121.031097 999.0 123.043701 35.0 128.035706 47.0 135.045303 487.0 136.054306 932.0 151.069199 13.0 161.021805 53.0 177.103394 28.0 195.067093 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336138 PEPMASS=643.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 464.2793 Da; putative annotation: N/A; putative formula: C27H36N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336138 SCANS=14599 54.0536 31.0 59.012901 944.0 66.817398 31.0 70.864403 25.0 71.010803 57.0 71.012901 765.0 73.028702 302.0 73.717903 36.0 79.662201 31.0 83.012901 92.0 85.028603 468.0 89.023598 504.0 95.013 38.0 95.106499 33.0 97.028603 43.0 98.893402 34.0 99.008003 85.0 101.023598 968.0 103.039299 168.0 113.023598 453.0 119.034203 239.0 125.023697 62.0 125.6623 31.0 143.034302 83.0 159.029297 101.0 161.044998 337.0 163.060806 142.0 183.287399 31.0 201.218002 30.0 209.767395 28.0 218.7845 32.0 224.529007 28.0 255.307007 29.0 263.519196 31.0 279.547089 36.0 289.217987 130.0 303.492615 65.0 303.513397 112.0 447.308014 32.0 451.270813 999.0 471.041107 46.0 597.328918 937.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336139 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336139 SCANS=14600 57.2957 71.0 59.012901 151.0 71.012703 208.0 79.661598 81.0 87.007698 227.0 89.0233 269.0 90.741898 81.0 92.011299 70.0 96.315804 71.0 98.992599 78.0 101.023399 169.0 101.059799 690.0 102.987297 90.0 109.556099 74.0 113.023201 326.0 115.075401 305.0 115.3088 73.0 119.034103 137.0 126.987701 350.0 141.003296 367.0 153.003693 92.0 161.0448 135.0 179.054993 249.0 183.014496 162.0 195.013901 266.0 216.028397 218.0 243.035507 999.0 247.043701 83.0 255.035507 93.0 278.286804 93.0 282.867798 80.0 283.830811 80.0 285.082703 138.0 287.862091 83.0 288.89389 99.0 303.491211 133.0 303.513092 173.0 323.097595 300.0 323.547394 100.0 327.169312 80.0 329.3078 77.0 341.107788 669.0 364.777313 90.0 425.165497 410.0 447.134491 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336140 PEPMASS=343.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 156.0074 Da; putative annotation: N/A; putative formula: C7N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX3T2:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336140 SCANS=14601 89.0243 53.0 119.946098 328.0 143.914398 135.0 143.9505 472.0 143.958801 90.0 160.953003 48.0 171.908905 147.0 174.002304 841.0 187.941406 514.0 187.976501 411.0 231.929596 171.0 231.965805 999.0 299.95401 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336141 PEPMASS=751.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 387.0879 Da; putative annotation: N/A; putative formula: C20H14N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDA_n_7_4_1:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336141 SCANS=14602 50.431301 189.0 62.6684 189.0 67.985603 195.0 87.2127 270.0 109.702797 195.0 129.012405 532.0 206.028 717.0 223.054596 739.0 245.039001 999.0 282.627502 208.0 312.398804 206.0 386.08139 428.0 532.314575 258.0 551.343994 224.0 631.689209 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336142 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-tert-Butyl-2,4-dihydroxybenzophenone (delta mass: 6.3817 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S087:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336142 SCANS=14603 116.0728 76.0 137.018402 124.0 139.985397 104.0 191.092697 73.0 195.117401 25.0 197.045197 99.0 207.112396 353.0 208.119003 153.0 225.121399 79.0 226.123505 53.0 227.123596 80.0 229.019897 53.0 236.051102 81.0 251.099396 167.0 253.082504 169.0 254.084305 43.0 269.007507 203.0 269.114594 999.0 270.104889 675.0 270.125702 74.0 272.009003 87.0 272.023895 87.0 273.103302 43.0 274.030792 175.0 274.099609 117.0 275.112213 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336143 PEPMASS=159.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 27.9511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336143 SCANS=14604 99.926003 83.0 129.054993 142.0 129.064301 94.0 130.066803 284.0 131.068893 999.0 159.062302 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336144 PEPMASS=498.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(3-((3-Hydroxy-6-methyloctanoyl)oxy)-8-methylnonanoyl)serine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:3338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336144 SCANS=14605 53.821201 31.0 54.798401 32.0 59.012402 122.0 60.4268 28.0 63.721298 32.0 73.285698 36.0 74.0233 157.0 90.945099 31.0 104.034103 125.0 135.126495 40.0 159.101395 113.0 173.117203 206.0 173.752106 34.0 194.154602 127.0 208.170303 82.0 215.264099 35.0 218.963303 38.0 222.150406 40.0 226.144501 444.0 228.123596 59.0 240.160004 301.0 256.155487 999.0 270.171112 557.0 430.280792 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336145 PEPMASS=519.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5,8-Trihydroxy-4-methoxy-9-oxo-9H-xanthen-3-yl .beta.-D-glucopyranoside (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336145 SCANS=14606 79.868103 19.0 84.045799 14.0 85.027901 21.0 113.023598 40.0 152.419098 16.0 162.226395 18.0 162.240005 18.0 193.826797 17.0 245.009094 24.0 273.003998 533.0 274.011993 443.0 289.035492 417.0 295.994202 65.0 311.017212 137.0 329.029785 25.0 331.045502 34.0 357.509888 24.0 436.063904 92.0 451.088196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336146 PEPMASS=298.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 120.0417 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336146 SCANS=14607 74.023201 13.0 82.952599 21.0 88.986504 17.0 92.048897 32.0 106.064697 24.0 114.054802 16.0 115.049698 27.0 116.049103 860.0 120.044098 11.0 124.038902 13.0 126.054298 11.0 132.044403 48.0 134.059799 103.0 136.038803 38.0 160.039307 22.0 178.049896 999.0 228.0979 13.0 298.140198 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336147 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 290.0975 Da; putative annotation: N/A; putative formula: C8H14N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336147 SCANS=14608 58.005299 33.0 59.013199 311.0 71.013397 424.0 72.992599 70.0 73.0289 49.0 83.013802 18.0 85.029297 149.0 87.008698 24.0 89.0242 409.0 95.013802 32.0 99.008499 15.0 101.024399 219.0 113.024399 150.0 119.034897 131.0 135.066406 132.0 141.016602 20.0 143.035004 24.0 156.664398 15.0 161.045807 68.0 167.032806 15.0 167.628601 13.0 179.056305 183.0 182.961197 15.0 238.666306 15.0 297.11911 999.0 319.101196 122.0 379.120789 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336148 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 188.0683 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336148 SCANS=14609 57.0331 16.0 58.004601 13.0 59.012402 167.0 61.9869 41.0 69.033096 58.0 71.012398 119.0 71.048897 15.0 72.991699 53.0 73.028099 38.0 75.002998 11.0 75.007301 296.0 83.048897 22.0 85.028099 98.0 87.007301 194.0 89.023003 83.0 93.033096 196.0 95.012398 11.0 99.007599 55.0 99.0438 132.0 101.023102 72.0 105.017998 135.0 111.043701 116.0 112.984398 11.0 113.023102 135.0 117.017998 11.0 119.033798 34.0 129.018097 82.0 135.028503 38.0 137.023697 25.0 143.033798 117.0 147.029007 42.0 155.033707 34.0 165.039398 999.0 166.042801 58.0 173.044601 198.0 174.048096 13.0 187.021103 10.0 191.055603 105.0 195.032501 11.0 195.050201 206.0 196.053497 12.0 217.032394 19.0 267.072388 145.0 268.075989 43.0 285.018311 34.0 287.037994 14.0 335.058411 11.0 352.049896 40.0 353.069214 201.0 353.108612 843.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336149 PEPMASS=333.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 158.0308 Da; putative annotation: N/A; putative formula: C9H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336149 SCANS=14610 52.082199 41.0 56.598202 48.0 57.033298 79.0 59.0126 349.0 69.660202 43.0 71.012604 259.0 75.0075 127.0 80.856903 52.0 82.593803 55.0 85.028099 368.0 87.0075 161.0 89.023003 109.0 93.107697 57.0 95.012497 110.0 99.007301 183.0 113.022903 351.0 115.001701 56.0 157.022903 999.0 157.064407 102.0 248.734207 53.0 260.484314 66.0 333.056885 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336150 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 92.0471 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336150 SCANS=14611 50.465801 87.0 54.355801 99.0 57.033798 315.0 57.057098 114.0 58.1744 98.0 66.747704 101.0 69.554802 110.0 76.741997 101.0 81.446999 108.0 84.364197 109.0 85.029297 117.0 90.418602 103.0 90.628799 105.0 99.008598 151.0 101.131599 129.0 108.334702 122.0 111.008598 239.0 124.858002 100.0 129.019196 999.0 131.770493 108.0 133.623901 126.0 138.540207 110.0 141.019196 264.0 151.244095 105.0 159.029694 526.0 159.317505 109.0 179.269501 122.0 191.056198 132.0 200.971893 196.0 247.758499 114.0 259.056396 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336151 PEPMASS=405.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 226.1133 Da; putative annotation: N/A; putative formula: C11H18N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B10_Apple_Apple1:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336151 SCANS=14612 57.033699 40.0 59.0131 663.0 61.987301 41.0 63.1035 35.0 71.013397 247.0 73.028999 146.0 75.008202 48.0 83.049896 41.0 85.028603 152.0 87.044998 37.0 89.024002 171.0 90.675903 37.0 95.050102 43.0 99.044601 80.0 101.024101 151.0 107.050201 38.0 109.029198 39.0 113.0243 71.0 113.060799 41.0 125.061096 177.0 137.023193 58.0 144.815002 40.0 163.576202 38.0 164.885696 42.0 171.103104 60.0 181.122498 388.0 183.104004 170.0 199.095795 54.0 199.133102 322.0 201.112198 167.0 207.102203 82.0 225.115005 880.0 243.123398 999.0 285.135803 146.0 345.156006 59.0 359.207886 59.0 405.169708 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336152 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 146.0361 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336152 SCANS=14613 59.013302 948.0 71.0131 834.0 73.028099 59.0 78.919403 92.0 80.918404 62.0 80.963997 280.0 85.029404 287.0 88.038498 97.0 89.024002 999.0 91.055298 659.0 92.050903 66.0 92.059799 232.0 101.024399 104.0 113.027199 73.0 116.034302 539.0 117.037399 205.0 119.0429 170.0 135.045502 321.0 136.036896 181.0 153.031097 256.0 163.012894 264.0 163.038605 44.0 163.0616 397.0 173.049393 136.0 191.069901 95.0 283.155487 116.0 327.219086 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336153 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3,7-Dimethylocta-2,6-dien-1-yl 6-O-.alpha.-L-arabinofuranosyl-.beta.-D-glucopyranoside (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A10:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336153 SCANS=14614 51.022701 43.0 57.0336 37.0 59.0131 491.0 71.013298 642.0 73.029099 254.0 73.545998 55.0 76.725098 46.0 82.011101 41.0 85.029198 142.0 85.761002 50.0 87.120102 58.0 89.024101 999.0 92.599998 50.0 94.263802 50.0 95.013603 72.0 99.0084 292.0 101.0242 722.0 113.024498 262.0 115.0401 95.0 119.034698 101.0 125.097504 114.0 129.019806 51.0 131.035004 185.0 145.065796 133.0 149.0457 345.0 149.059906 114.0 161.045593 134.0 163.077103 58.0 171.102905 186.0 187.098404 78.0 191.055603 144.0 262.927399 58.0 288.035889 61.0 315.807404 68.0 331.155792 201.0 346.224304 69.0 367.21051 57.0 371.207489 139.0 391.179108 57.0 396.202606 52.0 503.248688 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336154 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid sulfateacid lactone (delta mass: 224.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S034:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336154 SCANS=14615 114.060799 57.0 119.053497 43.0 121.0289 22.0 135.045395 92.0 137.023895 16.0 137.061005 254.0 154.058807 49.0 157.027695 99.0 167.0233 102.0 168.081406 137.0 181.048401 429.0 182.052994 27.0 192.018707 74.0 203.031006 160.0 217.020004 39.0 219.010498 59.0 225.012497 20.0 236.070602 274.0 240.004196 62.0 261.006592 999.0 262.016113 108.0 282.974915 67.0 282.997498 133.0 298.96109 125.0 298.977814 69.0 300.114807 69.0 317.148285 47.0 319.059509 24.0 323.045197 48.0 324.05661 119.0 341.112701 146.0 382.096405 39.0 479.057495 290.0 479.116302 216.0 480.087799 116.0 480.163513 87.0 481.016907 204.0 481.113007 145.0 481.165588 362.0 483.051697 58.0 483.103088 87.0 483.13089 87.0 484.064514 117.0 484.089386 146.0 485.135895 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336155 PEPMASS=402.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.4739 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336155 SCANS=14616 59.012501 89.0 60.0158 15.0 71.012497 57.0 72.015701 17.0 89.023003 193.0 90.026497 46.0 101.023201 51.0 102.026497 21.0 113.022903 43.0 114.026802 19.0 119.033699 83.0 120.037102 36.0 131.0336 13.0 143.034195 35.0 144.037399 24.0 149.044601 14.0 161.045105 49.0 162.048004 34.0 179.055893 226.0 180.058899 163.0 281.248108 18.0 341.108612 192.0 342.111786 999.0 343.11319 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336156 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 504.1744 Da; putative annotation: N/A; putative formula: C24H28N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:13232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336156 SCANS=14617 71.014 77.0 88.394203 21.0 89.024902 139.0 101.024803 84.0 113.025398 70.0 119.035896 29.0 143.034393 27.0 161.044205 36.0 179.057297 137.0 221.066498 107.0 277.66629 24.0 341.107788 39.0 503.163208 999.0 503.264191 20.0 504.167694 36.0 513.803223 24.0 678.614075 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336157 PEPMASS=411.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336157 SCANS=14618 53.881599 43.0 79.9561 105.0 82.226601 40.0 92.641296 43.0 93.406998 48.0 105.3554 54.0 105.801804 46.0 135.044205 86.0 137.059998 71.0 143.039795 50.0 165.054596 85.0 192.954407 51.0 227.140305 135.0 234.093399 56.0 241.048599 61.0 331.1185 52.0 331.154999 999.0 349.013794 57.0 391.115509 139.0 411.112091 621.0 411.258514 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336158 PEPMASS=563.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-(5-O-Methylpentofuranosyl)-1,9-dihydro-6H-purin-6-one (delta mass: 282.0925 Da; putative annotation: N/A; putative formula: C6H14N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336158 SCANS=14619 103.279602 26.0 135.030899 421.0 149.049698 39.0 169.004898 55.0 177.002502 20.0 279.80249 17.0 280.436615 22.0 280.97049 35.0 281.088715 999.0 281.318695 12.0 282.152893 18.0 303.993713 44.0 495.171204 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336159 PEPMASS=371.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run267:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336159 SCANS=14620 71.013802 13.0 89.024399 11.0 117.034599 201.0 119.050301 79.0 133.065994 11.0 145.029404 999.0 145.036407 21.0 145.039703 20.0 145.042892 11.0 159.045197 10.0 161.060898 13.0 163.0401 101.0 187.0401 50.0 202.078796 15.0 205.050598 12.0 265.071899 19.0 325.092896 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336160 PEPMASS=959.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 778.4341 Da; putative annotation: N/A; putative formula: C43H62N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336160 SCANS=14621 50.583801 17.0 50.747601 19.0 50.900799 17.0 52.753799 17.0 53.249699 22.0 53.251801 52.0 57.033699 25.0 57.970901 19.0 59.013 622.0 59.335899 24.0 64.950798 24.0 69.033798 70.0 69.184097 22.0 69.840698 22.0 70.7313 19.0 71.0131 302.0 72.992302 49.0 73.028801 253.0 75.008003 22.0 83.013496 32.0 85.0289 247.0 86.000397 87.0 87.008202 208.0 87.044601 90.0 89.023903 227.0 99.044701 32.0 101.023903 216.0 103.039703 68.0 109.029198 36.0 113.0243 121.0 115.039703 204.0 119.035004 65.0 120.414101 24.0 125.0243 30.0 127.0401 77.0 131.034607 333.0 143.034607 353.0 145.050598 163.0 161.045105 31.0 163.061401 215.0 169.123398 168.0 179.056793 48.0 205.071503 340.0 221.067001 57.0 247.082397 55.0 351.592712 29.0 369.569305 26.0 461.173798 27.0 479.249115 999.0 939.383972 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336161 PEPMASS=814.647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 635.5913 Da; putative annotation: N/A; putative formula: C31H69N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:3531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336161 SCANS=14622 59.012402 999.0 59.076698 183.0 67.574402 234.0 69.339996 197.0 70.4617 203.0 71.012199 402.0 85.027802 223.0 86.933403 195.0 89.022903 728.0 101.022903 676.0 113.023201 274.0 119.033699 493.0 177.170303 217.0 179.055405 298.0 309.31781 300.0 410.365387 816.0 455.612488 281.0 488.607788 216.0 660.163391 237.0 686.094421 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336162 PEPMASS=251.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 63.032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336162 SCANS=14623 98.023804 63.0 108.044296 180.0 109.028801 27.0 118.0289 261.0 128.316803 21.0 142.014206 20.0 142.388596 20.0 144.044601 657.0 162.055603 233.0 188.015106 44.0 188.034698 999.0 221.311996 35.0 221.337296 45.0 233.0578 44.0 251.104294 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336163 PEPMASS=305.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 142.0257 Da; putative annotation: N/A; putative formula: C6H6O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336163 SCANS=14624 59.012299 412.0 61.986698 223.0 64.453796 116.0 71.012199 433.0 72.991302 133.0 73.028099 280.0 75.007103 357.0 76.468903 109.0 82.403702 108.0 83.012199 183.0 85.028 302.0 87.006897 334.0 89.022903 290.0 96.958504 528.0 97.028198 245.0 97.507797 105.0 99.007004 394.0 99.043602 251.0 101.022903 558.0 105.017799 212.0 109.027901 154.0 111.007103 156.0 111.043701 135.0 113.022903 522.0 117.017899 292.0 119.0326 105.0 120.599998 102.0 123.043701 175.0 125.022598 218.0 127.002403 162.0 127.038597 162.0 131.0336 126.0 139.000305 132.0 139.038605 144.0 141.0177 251.0 143.033997 502.0 149.044296 182.0 155.033905 207.0 158.995193 157.0 163.059601 700.0 165.037094 109.0 167.033798 206.0 174.965607 175.0 179.054794 161.0 185.044907 329.0 197.092896 174.0 278.950287 138.0 292.523987 132.0 304.929291 202.0 305.089813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336164 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetamide CollisionEnergy:205060 (delta mass: 4.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S065:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336164 SCANS=14625 100.039497 227.0 101.024696 43.0 113.024002 91.0 129.023697 245.0 130.050095 511.0 130.063797 33.0 156.028793 54.0 171.039307 111.0 172.060104 151.0 173.049606 696.0 173.063507 229.0 173.080902 999.0 174.015106 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336165 PEPMASS=367.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU041254 Sulfaquinoxaline|4-amino-N-quinoxalin-2-ylbenzenesulfonamide (delta mass: 68.042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:6370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336165 SCANS=14626 90.324402 72.0 93.034599 360.0 106.040901 86.0 108.045799 78.0 117.0457 279.0 118.030098 425.0 120.0457 148.0 121.029503 427.0 123.045601 88.0 131.037598 220.0 132.021393 85.0 142.041504 345.0 143.048996 86.0 144.0569 999.0 149.046707 116.0 156.011993 71.0 198.067795 179.0 199.075394 550.0 200.083496 130.0 208.087601 120.0 226.0979 88.0 228.114197 232.0 233.083405 161.0 235.097397 63.0 242.695602 61.0 299.060913 250.0 338.800507 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336166 PEPMASS=429.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 236.0078 Da; putative annotation: N/A; putative formula: C10H8N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336166 SCANS=14627 59.012402 27.0 60.282501 11.0 60.505798 11.0 71.012398 31.0 75.007103 22.0 79.955902 30.0 81.033203 30.0 83.048798 27.0 85.028 50.0 87.007401 14.0 90.639297 12.0 91.804199 17.0 95.012604 14.0 99.007401 26.0 101.969902 12.0 113.0233 39.0 127.038101 16.0 129.160294 14.0 133.028107 52.0 134.035995 334.0 137.022995 19.0 149.059402 67.0 155.033203 25.0 177.018097 67.0 178.026703 73.0 193.049805 999.0 253.050201 100.0 334.069702 82.0 349.091705 95.0 429.048615 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336167 PEPMASS=252.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 88.0157 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336167 SCANS=14628 50.351398 195.0 61.515099 175.0 72.992302 225.0 92.049202 999.0 95.762703 193.0 115.002296 236.0 164.070206 234.0 185.389297 218.0 208.060303 232.0 245.862305 206.0 252.088501 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336168 PEPMASS=673.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 480.1791 Da; putative annotation: N/A; putative formula: C20H28N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336168 SCANS=14629 51.059399 82.0 55.8535 74.0 59.013 119.0 61.573601 73.0 71.012802 149.0 72.992104 200.0 73.5317 83.0 78.269501 68.0 78.958 81.0 85.0289 141.0 87.008003 109.0 89.023804 156.0 94.614197 76.0 96.959 102.0 101.023499 127.0 103.002899 84.0 104.0028 78.0 113.023598 245.0 118.474403 72.0 123.769203 74.0 125.840797 80.0 128.039398 80.0 131.034607 71.0 152.395294 91.0 159.852402 73.0 167.203705 77.0 179.419495 71.0 184.096497 85.0 193.034805 598.0 195.032394 999.0 202.213593 84.0 210.864502 74.0 220.709793 147.0 220.722107 150.0 301.403015 91.0 303.3703 240.0 316.702393 78.0 333.602386 78.0 540.847778 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336169 PEPMASS=552.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 391.2573 Da; putative annotation: N/A; putative formula: C19H37NO7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C11:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336169 SCANS=14630 51.499599 72.0 58.0975 80.0 58.400902 103.0 59.013199 308.0 59.401901 93.0 62.000401 87.0 71.013397 762.0 73.029099 314.0 83.013702 122.0 85.029198 290.0 89.000702 103.0 89.0242 263.0 99.009102 132.0 101.0242 999.0 103.381104 105.0 113.024498 481.0 121.406197 101.0 137.2323 114.0 161.045502 371.0 195.246506 104.0 216.906601 112.0 300.403503 114.0 347.245209 237.0 458.773193 113.0 509.296906 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336170 PEPMASS=251.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 70.0434 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336170 SCANS=14631 55.021 302.0 57.0368 164.0 59.0154 795.0 59.022202 83.0 71.015404 618.0 73.0308 232.0 80.9683 49.0 83.017303 297.0 85.032097 458.0 87.0494 329.0 87.060204 304.0 88.043999 51.0 89.025902 359.0 89.0457 102.0 99.008202 108.0 101.023903 464.0 113.024101 289.0 114.054604 174.0 119.034698 178.0 133.036804 376.0 145.067001 392.0 147.046494 395.0 148.043594 627.0 149.060104 66.0 161.050903 310.0 162.0168 138.0 163.037903 347.0 166.000595 140.0 173.014008 214.0 178.019302 217.0 180.063202 999.0 189.056198 485.0 190.056702 449.0 207.124298 78.0 233.046494 207.0 233.889801 83.0 234.058197 83.0 250.850906 172.0 251.123398 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336171 PEPMASS=350.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 175.543 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336171 SCANS=14632 59.0173 28.0 59.034901 19.0 67.025299 18.0 68.832298 14.0 69.000801 18.0 69.036903 999.0 69.055397 32.0 69.108704 17.0 70.0411 12.0 71.016197 109.0 71.034698 14.0 85.031197 59.0 87.046799 222.0 95.013298 48.0 96.992302 11.0 98.002098 37.0 99.008102 10.0 112.669403 12.0 113.024696 782.0 115.0084 33.0 125.104698 16.0 131.0354 209.0 139.067795 11.0 145.064407 32.0 147.080307 21.0 149.098297 15.0 153.130905 14.0 157.013901 760.0 173.0952 20.0 175.114594 12.0 181.121902 15.0 183.143997 23.0 191.0672 25.0 193.086899 73.0 271.205414 28.0 271.218201 38.0 287.19989 19.0 289.254913 23.0 295.262787 12.0 299.793915 12.0 315.19339 16.0 333.197388 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336172 PEPMASS=413.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 252.1606 Da; putative annotation: N/A; putative formula: C12H20N4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336172 SCANS=14633 53.046902 14.0 55.021099 116.0 55.040798 14.0 57.0354 33.0 58.0098 33.0 59.0159 636.0 59.0424 25.0 69.038696 29.0 71.015602 735.0 72.022499 19.0 72.992203 21.0 73.030602 302.0 73.0812 15.0 79.019501 13.0 83.015198 132.0 85.030403 505.0 87.009697 56.0 89.025597 316.0 89.062599 17.0 93.0345 15.0 95.013199 62.0 97.0299 76.0 99.008598 95.0 100.713699 35.0 101.025398 999.0 102.026398 15.0 111.007599 28.0 111.046799 21.0 113.024399 418.0 114.028099 16.0 115.007301 21.0 119.0355 152.0 125.026199 73.0 129.018707 27.0 131.032898 32.0 141.0168 21.0 143.034103 96.0 158.022507 14.0 159.027695 104.0 161.044098 572.0 162.046402 20.0 179.052704 14.0 203.055893 16.0 245.069199 32.0 251.113098 267.0 252.114594 16.0 253.918198 16.0 263.079407 16.0 293.107086 26.0 413.158295 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336173 PEPMASS=611.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 46.5588 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SPC-GM_n:scan:5331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336173 SCANS=14634 194.8694 60.0 237.222305 366.0 263.238586 318.0 264.240387 72.0 265.254486 276.0 282.282013 269.0 283.263885 156.0 305.031189 138.0 308.29541 999.0 309.299713 154.0 324.291107 169.0 532.506714 86.0 534.527405 142.0 535.526672 75.0 564.534485 544.0 565.537109 378.0 576.015808 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336174 PEPMASS=519.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 74.0284 Da; putative annotation: N/A; putative formula: C3H7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336174 SCANS=14635 58.004398 12.0 59.0121 999.0 69.0327 14.0 71.012199 321.0 73.027802 489.0 83.0121 138.0 85.027802 63.0 89.022598 39.0 95.012001 17.0 101.022797 324.0 113.022797 182.0 119.033401 17.0 125.022499 12.0 131.033493 46.0 143.033798 31.0 149.044098 12.0 161.044205 50.0 221.066803 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336175 PEPMASS=357.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 160.0806 Da; putative annotation: N/A; putative formula: C11H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS2_neg:scan:2452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336175 SCANS=14636 83.012901 34.0 85.028603 127.0 87.008499 34.0 89.024498 47.0 93.032303 51.0 95.013496 78.0 99.0103 45.0 101.024696 318.0 106.042999 44.0 107.050499 582.0 109.029701 33.0 113.024803 76.0 121.029701 77.0 122.036797 63.0 123.0093 420.0 130.041794 34.0 138.030899 365.0 143.0345 72.0 145.027893 47.0 149.024002 719.0 149.063705 57.0 150.031693 217.0 151.0401 585.0 153.055695 188.0 155.032593 33.0 159.030304 70.0 161.0233 48.0 161.045593 500.0 164.046494 94.0 165.055801 736.0 166.059006 52.0 166.085297 41.0 166.995804 74.0 177.054504 64.0 179.035507 47.0 182.021805 205.0 195.065903 137.0 197.044998 999.0 198.049698 46.0 207.031693 39.0 207.067902 53.0 235.021103 34.0 239.054901 65.0 247.025604 64.0 265.035095 276.0 266.040314 91.0 313.091797 321.0 327.108887 80.0 337.054688 38.0 355.067291 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336176 PEPMASS=458.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 277.2766 Da; putative annotation: N/A; putative formula: C19H35N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336176 SCANS=14637 59.0103 54.0 59.0131 709.0 71.013298 508.0 72.044899 127.0 73.0289 113.0 77.874901 31.0 81.3377 33.0 83.013298 84.0 85.029099 256.0 89.0242 233.0 98.061096 63.0 100.747101 36.0 101.0242 142.0 102.055801 64.0 109.551003 40.0 140.071793 41.0 156.673294 38.0 185.068207 35.0 194.103302 332.0 281.248505 999.0 294.280212 624.0 318.280792 83.0 336.291412 49.0 355.374512 48.0 380.313904 65.0 440.333099 44.0 453.263611 39.0 458.346313 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336177 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_15_HILICneg:scan:10267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336177 SCANS=14638 44.998501 592.0 47.903801 198.0 48.240398 186.0 48.553001 175.0 59.014198 825.0 66.369904 230.0 68.996101 353.0 71.014297 692.0 73.030098 241.0 78.959396 251.0 89.024696 599.0 92.920097 999.0 101.024803 645.0 112.985802 884.0 114.936501 597.0 116.935501 231.0 119.662201 196.0 136.910004 738.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336178 PEPMASS=178.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 16.0301 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336178 SCANS=14639 57.0331 35.0 58.482498 36.0 66.829803 36.0 69.804703 53.0 69.808601 103.0 74.369102 42.0 76.4161 37.0 82.814301 34.0 90.033798 60.0 90.996902 106.0 93.033302 45.0 96.778198 48.0 105.485199 40.0 118.028297 77.0 120.043999 999.0 134.023102 189.0 134.032104 55.0 134.059692 81.0 134.986496 120.0 135.043594 60.0 149.046799 51.0 162.054993 468.0 173.8508 37.0 178.048904 65.0 178.086197 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336179 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 358.105 Da; putative annotation: N/A; putative formula: C19H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336179 SCANS=14640 50.180698 49.0 50.9729 57.0 56.658001 64.0 57.0331 102.0 59.012402 941.0 69.032898 173.0 71.012398 638.0 73.027702 84.0 85.027901 137.0 89.022903 685.0 92.902802 61.0 95.048798 182.0 99.043297 75.0 101.023003 192.0 109.999199 101.0 113.022903 120.0 119.033798 96.0 149.855194 70.0 197.044403 173.0 200.046295 71.0 213.055298 193.0 215.071594 460.0 227.071304 92.0 236.477997 85.0 257.081909 431.0 269.017487 121.0 281.046509 83.0 283.097687 128.0 284.032593 124.0 295.062195 200.0 296.069885 108.0 299.05661 207.0 300.529388 86.0 309.113708 171.0 325.073303 114.0 327.089203 137.0 327.123993 809.0 342.076599 234.0 345.135193 89.0 357.098389 999.0 475.126099 209.0 482.276703 72.0 507.195099 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336180 PEPMASS=351.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0311 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:56 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336180 SCANS=14641 57.033699 42.0 59.013 86.0 69.033798 19.0 71.012802 94.0 72.992203 118.0 73.028297 259.0 83.013199 19.0 85.028503 388.0 87.008003 999.0 89.023598 19.0 95.0131 60.0 97.028999 15.0 99.008003 30.0 101.023903 50.0 103.002998 11.0 103.039597 92.0 111.008003 10.0 113.024101 262.0 115.003197 136.0 121.028702 17.0 127.039497 10.0 129.019196 50.0 131.0345 101.0 157.013199 133.0 175.024002 305.0 193.033707 39.0 217.033997 16.0 229.0345 27.0 273.025909 73.0 291.033813 37.0 351.053986 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336181 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 340.1309 Da; putative annotation: Massbank:PR307960 Matairesinol; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336181 SCANS=14642 55.017601 68.0 59.012402 361.0 67.359596 80.0 71.012398 382.0 72.127602 60.0 73.028099 127.0 85.028198 74.0 89.0233 110.0 90.164398 76.0 90.739998 67.0 101.0233 417.0 113.023003 104.0 122.036301 73.0 147.717102 76.0 342.110687 268.0 343.120209 113.0 357.134613 999.0 394.88031 78.0 411.351501 89.0 519.187012 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336182 PEPMASS=883.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 704.3636 Da; putative annotation: Arvenin II; putative formula: C38H56O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:12824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336182 SCANS=14643 54.059799 105.0 54.0616 80.0 55.7169 97.0 59.013199 999.0 61.259102 107.0 67.4823 103.0 71.013298 642.0 71.739998 104.0 77.531403 98.0 85.029198 113.0 87.0084 263.0 89.024101 933.0 90.919403 120.0 95.764999 98.0 101.0243 892.0 112.986 101.0 113.024597 691.0 119.034897 177.0 125.024498 338.0 129.208298 103.0 134.522202 103.0 136.526901 99.0 138.394699 115.0 143.034698 152.0 161.045502 143.0 171.102493 175.0 179.056503 261.0 179.188202 102.0 182.752594 103.0 185.118301 109.0 187.587494 104.0 223.134705 130.0 253.092697 150.0 277.217712 393.0 289.181793 141.0 291.196411 186.0 293.212585 204.0 327.217499 149.0 372.700409 117.0 397.688599 112.0 420.495789 107.0 426.89801 122.0 432.578613 140.0 483.896515 118.0 522.960815 109.0 559.190674 145.0 771.900879 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336183 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 302.1727 Da; putative annotation: N/A; putative formula: C15H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098478_n:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336183 SCANS=14644 50.0093 38.0 56.889999 42.0 59.012402 548.0 59.475899 42.0 71.012299 552.0 73.027901 229.0 85.027802 158.0 87.007004 54.0 89.022903 659.0 97.027802 66.0 99.007103 171.0 101.023003 726.0 107.517303 50.0 108.324997 60.0 113.023102 329.0 115.689796 59.0 119.033401 185.0 125.023102 90.0 139.038696 252.0 143.032898 59.0 149.044601 97.0 159.029404 86.0 161.044098 187.0 167.033707 105.0 173.974197 54.0 179.055801 76.0 181.084305 81.0 183.100494 59.0 195.065903 74.0 197.044006 81.0 209.046204 101.0 209.078705 999.0 241.053696 120.0 243.032394 196.0 277.301605 59.0 311.077911 179.0 317.274811 58.0 319.175995 510.0 403.02829 67.0 410.99231 62.0 425.378906 78.0 432.108398 60.0 451.104004 687.0 451.218811 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336184 PEPMASS=268.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4C:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336184 SCANS=14645 50.937698 87.0 59.0406 87.0 67.423203 90.0 72.936302 102.0 77.703003 83.0 79.850998 103.0 83.885399 89.0 109.159698 103.0 117.550797 88.0 124.864197 87.0 134.036499 246.0 135.044601 121.0 152.501404 93.0 157.799698 98.0 173.456696 159.0 178.233795 100.0 179.875793 90.0 193.050201 177.0 207.434799 88.0 210.076797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336185 PEPMASS=309.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 130.0089 Da; putative annotation: N/A; putative formula: C5H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336185 SCANS=14646 51.450901 108.0 52.8578 104.0 53.9002 99.0 54.828201 95.0 56.979301 355.0 59.012699 783.0 63.4743 102.0 64.825401 99.0 66.816597 99.0 71.012703 916.0 71.292 103.0 71.874901 129.0 73.028297 272.0 75.336098 111.0 77.590797 123.0 77.698997 134.0 84.351799 107.0 85.010597 389.0 85.028198 229.0 88.151802 121.0 89.023201 296.0 96.632301 123.0 97.346298 111.0 101.023201 597.0 103.021004 999.0 103.105003 108.0 113.023003 457.0 125.160896 114.0 129.000305 431.0 146.350006 115.0 161.044296 502.0 165.882599 130.0 193.169098 102.0 218.524902 292.0 260.192993 115.0 269.456787 110.0 294.850494 114.0 303.473602 126.0 309.063995 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336186 PEPMASS=391.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 198.0682 Da; putative annotation: N/A; putative formula: C13H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336186 SCANS=14647 57.034302 23.0 59.011002 10.0 59.013599 134.0 71.013802 122.0 72.992996 130.0 73.029198 29.0 75.008598 58.0 79.957298 10.0 81.953102 22.0 82.961098 18.0 85.0242 12.0 85.029404 329.0 87.008598 29.0 89.0243 109.0 92.062897 13.0 95.013901 88.0 99.008797 87.0 101.0242 51.0 103.003601 124.0 113.024399 999.0 114.027603 15.0 115.003601 32.0 117.019096 34.0 129.019501 54.0 131.035004 78.0 133.014206 47.0 152.996002 33.0 157.014404 38.0 158.037003 72.0 159.045197 81.0 161.060104 10.0 163.025101 12.0 169.065704 227.0 170.073593 18.0 171.044907 13.0 171.081604 167.0 175.024597 173.0 185.060699 216.0 185.076202 16.0 193.020004 11.0 193.035202 678.0 195.066498 22.0 215.071396 55.0 255.232895 165.0 391.093109 90.0 391.147003 18.0 391.19809 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336187 PEPMASS=743.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 582.3418 Da; putative annotation: N/A; putative formula: C32H46N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336187 SCANS=14648 54.627602 29.0 59.0126 152.0 61.7659 30.0 71.012497 242.0 73.028099 125.0 81.7388 30.0 85.028099 120.0 89.022903 64.0 89.989502 28.0 99.0075 50.0 101.023201 340.0 101.4338 29.0 103.038803 84.0 113.023399 164.0 118.931801 28.0 143.033401 42.0 159.029007 51.0 161.044601 301.0 191.274796 30.0 218.405106 29.0 551.323975 172.0 697.258301 51.0 697.38092 999.0 743.393982 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336188 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 428.2198 Da; putative annotation: N/A; putative formula: C25H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:11320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336188 SCANS=14649 50.317699 100.0 54.497398 105.0 59.013199 639.0 63.5602 102.0 71.013397 615.0 73.028999 96.0 74.163101 107.0 75.376297 97.0 79.8022 100.0 80.274696 109.0 83.522202 115.0 85.029198 192.0 88.169899 112.0 89.024101 999.0 92.323601 108.0 94.526901 104.0 101.0243 751.0 101.0606 392.0 102.956703 201.0 111.540298 124.0 112.985397 206.0 113.024399 238.0 119.035004 220.0 125.024498 127.0 125.1577 116.0 131.035004 170.0 133.912201 107.0 134.239395 111.0 139.418701 115.0 149.045593 215.0 154.509094 112.0 160.964798 120.0 164.546005 113.0 169.014297 221.0 175.554703 124.0 176.806702 137.0 177.431503 119.0 179.056 160.0 191.056396 267.0 205.087204 142.0 275.920197 110.0 313.144714 179.0 331.155701 152.0 352.992401 129.0 357.651611 121.0 468.579803 129.0 493.206207 157.0 577.265625 189.0 577.491516 139.0 577.659485 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336189 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydrosorbitol (delta mass: 80.0058 Da; putative annotation: N/A; putative formula: C8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336189 SCANS=14650 59.013699 48.0 65.038803 151.0 67.021896 68.0 79.9589 158.0 80.029602 37.0 81.033798 19.0 91.019096 79.0 93.034897 60.0 105.033096 64.0 108.019897 87.0 109.024803 65.0 109.031502 402.0 121.026604 23.0 133.027298 276.0 135.009003 435.0 136.016602 316.0 147.030502 76.0 148.035507 177.0 157.065002 52.0 162.055405 40.0 163.059402 999.0 199.075302 117.0 224.049393 93.0 225.052307 109.0 225.066605 156.0 243.015396 227.0 243.035797 97.0 243.065094 906.0 243.110901 114.0 243.128799 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336190 PEPMASS=353.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 94.0017 Da; putative annotation: N/A; putative formula: H2N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336190 SCANS=14651 78.959 390.0 96.968697 452.0 110.9813 67.0 138.981796 199.0 223.005905 220.0 241.016296 588.0 255.022797 999.0 255.040497 336.0 259.016815 542.0 334.991089 462.0 353.001099 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336191 PEPMASS=931.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.8942 Da; putative annotation: N/A; putative formula: C16H32O-1S13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SFG-GM_n:scan:4443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336191 SCANS=14652 77.796997 63.0 87.007896 999.0 89.023499 138.0 100.039001 79.0 101.023598 118.0 102.699402 82.0 113.023499 127.0 118.189003 57.0 119.033997 73.0 119.114403 56.0 126.055496 73.0 140.8927 62.0 142.049805 151.0 148.873093 67.0 154.050095 303.0 158.759293 58.0 168.066193 94.0 170.045593 160.0 197.285797 72.0 261.716797 66.0 290.087494 799.0 299.429596 73.0 305.033997 199.0 383.210114 66.0 401.247711 111.0 632.821472 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336192 PEPMASS=933.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 632.0652 Da; putative annotation: N/A; putative formula: C20H28N2O15S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:5457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336192 SCANS=14653 123.009003 121.0 125.024399 115.0 145.029602 108.0 147.045105 90.0 159.045197 116.0 163.040207 79.0 173.0242 113.0 175.039902 129.0 177.019501 92.0 185.025208 124.0 191.035095 68.0 201.019394 172.0 203.035004 246.0 213.019394 78.0 217.014206 109.0 229.013901 255.0 231.029297 266.0 245.008698 188.0 249.039597 204.0 257.008789 170.0 269.009003 79.0 270.988495 144.0 273.003601 146.0 274.010498 138.0 275.018494 176.0 283.994904 69.0 299.990906 267.0 300.99881 999.0 312.998596 84.0 314.007507 83.0 337.036102 108.0 340.993591 98.0 351.014191 76.0 364.0224 74.0 365.029297 75.0 375.013885 100.0 381.023712 71.0 425.014313 115.0 443.040588 77.0 467.025391 209.0 487.030701 117.0 489.046509 115.0 493.005615 286.0 507.05719 80.0 569.057312 293.0 613.049072 159.0 631.054993 142.0 871.0672 121.0 915.056274 264.0 933.065125 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336193 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336193 SCANS=14654 51.240601 101.0 59.012798 640.0 71.012901 260.0 73.028503 104.0 75.007698 357.0 77.293602 87.0 89.0233 606.0 97.028503 122.0 101.023399 443.0 113.023697 286.0 128.034302 999.0 131.034195 238.0 146.044907 123.0 154.086899 122.0 167.045807 100.0 174.433701 104.0 176.646896 108.0 177.041794 107.0 185.055496 138.0 191.249496 93.0 198.076996 876.0 199.080307 644.0 200.082108 891.0 221.066498 166.0 223.870499 129.0 238.084106 103.0 245.409805 106.0 252.100204 90.0 270.109406 190.0 341.18219 100.0 355.162415 174.0 399.103302 180.0 399.151611 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336194 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 132.049 Da; putative annotation: N/A; putative formula: C9H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336194 SCANS=14655 51.496201 12.0 56.607201 12.0 59.012798 63.0 61.039501 12.0 71.012901 60.0 72.681602 14.0 78.158096 12.0 89.0233 96.0 90.307999 12.0 96.827698 12.0 100.161499 15.0 112.039101 25.0 116.070602 31.0 121.028702 19.0 130.086502 54.0 134.036194 76.0 149.060196 122.0 160.014999 25.0 175.039505 327.0 178.026596 33.0 191.070999 82.0 193.050095 999.0 194.081802 15.0 203.082199 104.0 207.066803 26.0 217.0504 37.0 219.078003 50.0 221.080505 18.0 221.319199 24.0 235.060196 83.0 265.071991 334.0 306.213715 16.0 313.062805 14.0 325.118896 71.0 325.171112 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336195 PEPMASS=467.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336195 SCANS=14656 57.033199 177.0 57.429798 32.0 59.012299 61.0 71.012497 209.0 73.028198 62.0 79.698502 27.0 83.012398 31.0 85.028099 92.0 93.033096 39.0 95.012497 109.0 101.023102 98.0 105.191101 29.0 108.019897 49.0 109.028297 51.0 110.207703 26.0 113.022797 135.0 123.007301 400.0 124.015099 999.0 138.030701 40.0 139.038605 686.0 151.800201 32.0 152.010101 34.0 161.044403 248.0 183.101501 574.0 320.118011 32.0 327.62851 35.0 467.191986 99.0 467.284393 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336196 PEPMASS=1109.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyasperin D (delta mass: 740.3884 Da; putative annotation: N/A; putative formula: C38H44N16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8409:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336196 SCANS=14657 109.028 32.0 121.028397 11.0 135.0439 208.0 147.044601 41.0 203.069199 21.0 205.085999 12.0 217.082596 13.0 221.116898 28.0 247.132004 25.0 311.091614 16.0 337.141602 22.0 339.120514 43.0 369.170197 999.0 370.172485 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336197 PEPMASS=541.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 380.1472 Da; putative annotation: N/A; putative formula: C19H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1:scan:2491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336197 SCANS=14658 53.244598 19.0 55.017399 24.0 55.245899 13.0 59.012299 228.0 60.1311 23.0 60.134201 59.0 69.173401 20.0 69.176804 27.0 71.008598 17.0 71.012299 392.0 72.991997 12.0 73.027901 134.0 77.622704 13.0 79.334297 11.0 83.012398 45.0 85.027901 149.0 87.007698 10.0 89.022903 128.0 95.012497 12.0 95.8992 12.0 96.483398 13.0 99.007202 48.0 101.023003 379.0 113.022797 206.0 113.028801 11.0 119.033401 25.0 123.885696 13.0 125.022598 13.0 126.975899 10.0 143.033997 14.0 159.029404 19.0 161.044403 292.0 179.054398 13.0 243.138794 22.0 261.148987 174.0 273.1492 160.0 303.7612 11.0 331.120911 14.0 423.202087 191.0 435.203003 509.0 436.205811 65.0 453.214386 75.0 460.926086 11.0 479.192688 605.0 479.247894 15.0 480.195587 50.0 497.203796 435.0 498.206787 58.0 541.193176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336198 PEPMASS=213.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 17.965 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:27:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336198 SCANS=14659 71.014 76.0 79.167801 34.0 85.030197 79.0 97.767601 36.0 98.026001 56.0 99.010002 78.0 100.294098 45.0 109.873802 35.0 114.057404 214.0 123.057297 80.0 129.020203 999.0 129.0289 69.0 133.051102 73.0 151.087906 50.0 159.028107 75.0 169.133804 66.0 177.038498 521.0 213.016998 265.0 213.087997 74.0 213.123505 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336199 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 132.0425 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336199 SCANS=14660 61.986698 150.0 73.027901 417.0 101.059303 138.0 117.054298 999.0 248.973099 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336200 PEPMASS=519.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.1878 Da; putative annotation: N/A; putative formula: C12H29N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_3:scan:3404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336200 SCANS=14661 57.692501 25.0 57.696201 16.0 59.012798 121.0 71.012703 241.0 73.028397 91.0 83.012497 17.0 85.028397 78.0 87.007301 11.0 89.0233 202.0 95.013 17.0 99.007698 135.0 101.0233 219.0 112.984497 27.0 113.0233 212.0 119.033798 73.0 123.080299 130.0 125.023003 13.0 131.033905 28.0 137.095993 24.0 143.034195 30.0 149.044601 33.0 159.029007 36.0 161.044495 201.0 163.111893 127.0 179.054901 44.0 189.127502 211.0 190.130707 13.0 191.055298 42.0 207.138199 398.0 208.141495 30.0 225.148895 64.0 387.201996 61.0 518.290771 16.0 519.24353 999.0 519.432678 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336201 PEPMASS=663.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.1434 Da; putative annotation: N/A; putative formula: C21H29N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336201 SCANS=14662 53.8241 64.0 56.981201 48.0 57.034302 58.0 58.005901 70.0 59.013699 402.0 62.929401 50.0 62.964001 150.0 67.512703 58.0 69.0345 72.0 71.013702 744.0 72.993202 72.0 73.029503 213.0 81.034302 49.0 83.013901 118.0 85.029297 152.0 87.0084 106.0 89.0242 278.0 97.029701 190.0 100.866402 52.0 101.024101 684.0 108.725197 67.0 113.024399 188.0 115.039597 68.0 119.034599 99.0 143.0345 206.0 146.449707 54.0 159.057602 62.0 161.045105 999.0 172.659698 61.0 179.056107 513.0 213.133301 445.0 221.066193 286.0 263.078186 96.0 304.868988 100.0 383.121002 422.0 442.774811 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336202 PEPMASS=593.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 414.3375 Da; putative annotation: N/A; putative formula: C23H47N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B6:scan:6248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336202 SCANS=14663 59.014301 428.0 71.014297 290.0 71.413902 44.0 73.029999 110.0 75.234497 62.0 78.919296 451.0 78.959702 63.0 80.650703 60.0 80.917198 449.0 80.965797 62.0 83.050797 59.0 85.030098 110.0 87.009598 100.0 87.992599 50.0 89.024696 316.0 96.743896 44.0 96.960701 83.0 99.008904 57.0 100.934799 88.0 101.025101 462.0 113.025002 262.0 116.929802 148.0 119.035896 96.0 126.905701 335.0 143.036697 95.0 161.0466 345.0 179.0578 64.0 183.140594 51.0 199.384903 49.0 201.286194 45.0 227.167206 73.0 253.094406 837.0 253.125504 88.0 513.32019 82.0 547.388 999.0 549.304688 52.0 593.339111 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336203 PEPMASS=696.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 356.1113 Da; putative annotation: N/A; putative formula: C19H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336203 SCANS=14664 199.326202 36.0 223.448196 33.0 310.106812 146.0 325.130402 205.0 340.154297 999.0 355.102692 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336204 PEPMASS=177.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2-naphthol (delta mass: 20.0054 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:6691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336204 SCANS=14665 56.814899 44.0 78.269096 46.0 78.422501 47.0 79.955597 55.0 115.0541 433.0 126.628998 50.0 129.069901 306.0 132.830002 59.0 133.064407 252.0 154.464798 46.0 156.057404 62.0 157.064804 923.0 161.039398 158.0 162.047607 402.0 175.054993 51.0 177.054703 254.0 177.070999 999.0 177.0905 289.0 177.104202 95.0 177.127594 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336205 PEPMASS=803.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 380.1533 Da; putative annotation: N/A; putative formula: C18H20N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_BC3_01_3078:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336205 SCANS=14666 131.088303 45.0 145.065308 135.0 147.078796 16.0 157.063202 11.0 175.074402 41.0 177.0896 94.0 189.054993 19.0 189.0905 18.0 203.072601 57.0 204.898193 13.0 211.067307 14.0 229.088806 16.0 280.121887 17.0 291.103302 28.0 291.140015 11.0 293.153503 12.0 305.114014 24.0 307.167389 30.0 319.1427 53.0 320.151703 11.0 323.128906 62.0 324.131989 15.0 333.149506 14.0 335.165405 534.0 336.173615 15.0 352.132202 14.0 379.155914 285.0 380.15979 19.0 423.145813 999.0 424.144592 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336206 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 97.9678 Da; putative annotation: N/A; putative formula: C2H-1N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336206 SCANS=14667 59.012501 45.0 62.022499 50.0 66.652901 48.0 68.721802 45.0 77.367401 47.0 79.955803 430.0 80.963501 62.0 81.324997 56.0 96.958702 61.0 104.148903 49.0 123.044197 71.0 136.038605 96.0 152.078796 68.0 163.026398 848.0 178.049805 999.0 181.019302 375.0 181.035507 110.0 194.089294 106.0 195.066299 56.0 196.044495 382.0 196.070206 586.0 273.0625 60.0 276.021606 530.0 276.12851 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336207 PEPMASS=381.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 219.1839 Da; putative annotation: N/A; putative formula: C12H21N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083706:PRM_P20_A3_30805_0_G4_Neg_no:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336207 SCANS=14668 68.990402 98.0 69.516899 306.0 69.520897 482.0 71.916397 95.0 79.871201 97.0 92.048897 179.0 99.925499 131.0 116.9282 200.0 119.5923 102.0 130.065994 149.0 134.061203 682.0 144.045807 999.0 162.056305 915.0 174.056503 151.0 190.051804 227.0 270.075409 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336208 PEPMASS=627.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 448.2839 Da; putative annotation: N/A; putative formula: C27H36N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336208 SCANS=14669 55.017899 35.0 57.033699 20.0 59.012901 837.0 71.012901 650.0 73.028603 309.0 75.007896 38.0 83.013 102.0 83.049202 42.0 85.028603 314.0 87.008003 23.0 88.987099 43.0 89.023499 407.0 95.012901 42.0 97.028503 59.0 99.007896 99.0 101.023499 999.0 103.0392 174.0 111.007599 32.0 113.019302 33.0 113.023598 442.0 115.039101 39.0 115.075401 24.0 119.034203 203.0 125.023598 31.0 127.039001 37.0 129.018402 43.0 131.034195 43.0 141.018799 26.0 143.034195 128.0 145.050095 42.0 149.096603 26.0 159.029297 99.0 161.044907 430.0 163.060394 119.0 179.055405 35.0 205.071396 49.0 238.967407 20.0 247.082306 36.0 301.218506 39.0 303.232788 65.0 303.503906 54.0 319.227386 24.0 385.222412 41.0 423.238708 71.0 451.269196 86.0 463.270599 99.0 481.280487 185.0 569.295715 33.0 609.331177 22.0 627.339478 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336209 PEPMASS=388.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Fructosyl pyroglutamate (delta mass: 97.9755 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336209 SCANS=14670 96.9608 149.0 101.024803 28.0 126.055901 26.0 128.035004 974.0 154.048599 21.0 168.064697 22.0 170.045807 78.0 180.064697 22.0 182.044006 15.0 192.066895 15.0 200.056396 652.0 212.057205 27.0 230.068604 63.0 254.066803 44.0 272.076385 56.0 290.088806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336210 PEPMASS=427.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 246.0205 Da; putative annotation: N/A; putative formula: C10H14OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m16:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336210 SCANS=14671 58.0247 29.0 59.008701 172.0 73.035896 34.0 78.954697 48.0 79.953003 409.0 80.961403 175.0 85.026199 38.0 95.048698 28.0 96.959099 97.0 109.028503 101.0 109.065002 62.0 114.055199 81.0 116.070801 78.0 119.049103 67.0 121.028503 146.0 122.036598 58.0 123.044601 45.0 124.0065 314.0 125.059898 34.0 128.0345 33.0 129.102402 50.0 130.086395 117.0 135.044403 175.0 137.059906 435.0 138.063904 30.0 147.044403 88.0 149.060303 38.0 164.070999 36.0 165.054901 262.0 166.061005 34.0 180.0784 43.0 181.050003 999.0 181.083694 43.0 182.053604 95.0 215.001297 27.0 229.0177 58.0 245.011398 39.0 251.140198 40.0 305.149597 34.0 317.139313 44.0 329.139191 28.0 340.115509 42.0 347.113312 104.0 347.150604 46.0 425.099701 38.0 425.181793 124.0 426.187897 103.0 427.065613 696.0 427.187195 67.0 427.246613 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336211 PEPMASS=520.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 341.256 Da; putative annotation: N/A; putative formula: C19H35NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E1:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336211 SCANS=14672 51.220402 100.0 57.439499 118.0 59.0131 968.0 68.479599 115.0 71.0131 521.0 76.959198 131.0 89.024101 806.0 99.717796 113.0 101.024101 447.0 108.776802 155.0 119.035202 277.0 143.059998 141.0 225.222504 343.0 232.937103 167.0 296.259705 999.0 340.250702 601.0 509.268585 150.0 520.317078 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336212 PEPMASS=479.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 286.2212 Da; putative annotation: N/A; putative formula: C20H31O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060133:scan:3429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336212 SCANS=14673 128.231506 26.0 129.358307 27.0 131.094299 29.0 131.3703 33.0 131.3936 31.0 131.451004 44.0 131.465897 36.0 131.489197 45.0 131.499802 77.0 131.505905 81.0 131.511703 111.0 131.516907 77.0 131.521805 123.0 131.534195 55.0 131.542694 47.0 131.560898 41.0 131.7202 30.0 146.008301 28.0 147.217499 36.0 151.061295 28.0 169.376007 32.0 171.156601 27.0 175.025101 41.0 181.093506 29.0 182.367294 30.0 193.035004 999.0 237.738495 28.0 243.113693 31.0 244.123199 28.0 248.642807 29.0 255.778198 23.0 282.144806 31.0 289.199585 27.0 299.941589 27.0 299.9888 31.0 303.195099 43.0 352.497009 26.0 376.15741 29.0 376.562286 34.0 387.144196 28.0 400.37439 27.0 411.685791 25.0 434.243988 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336213 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.9193 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ51:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336213 SCANS=14674 52.7057 125.0 52.7061 145.0 52.7066 116.0 61.987499 141.0 61.988098 186.0 61.988701 172.0 77.480499 126.0 77.4813 159.0 77.482101 141.0 84.877197 149.0 84.878197 141.0 99.9245 190.0 99.925697 263.0 99.926903 257.0 99.928101 178.0 127.870399 164.0 127.872101 177.0 127.873901 137.0 129.934906 137.0 129.936707 178.0 129.938507 167.0 142.9431 154.0 142.945206 155.0 142.947205 111.0 143.949707 131.0 143.951797 195.0 143.953903 201.0 143.955902 146.0 157.928604 120.0 157.930893 169.0 157.933304 165.0 157.935699 110.0 175.936996 144.0 175.939804 273.0 175.942596 370.0 175.945404 290.0 175.948196 119.0 185.873703 145.0 185.876694 156.0 185.879807 110.0 186.001495 136.0 186.004593 222.0 186.007599 244.0 186.010696 185.0 187.934601 345.0 187.937698 682.0 187.940796 999.0 187.943893 891.0 187.947006 550.0 187.950104 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336214 PEPMASS=537.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00246211-02!3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:3913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336214 SCANS=14675 112.984398 41.0 123.044098 14.0 133.101196 44.0 149.023605 25.0 167.034195 15.0 212.047501 14.0 213.200302 12.0 218.093002 12.0 219.102997 12.0 221.1185 11.0 226.064194 24.0 231.102707 11.0 239.070999 12.0 239.145493 11.0 246.089905 24.0 247.097794 104.0 255.139008 21.0 259.134003 18.0 281.116913 10.0 282.12619 27.0 283.134094 268.0 285.113495 47.0 309.222809 19.0 310.120392 90.0 314.117188 11.0 324.137299 125.0 326.114807 19.0 327.124603 42.0 337.143799 17.0 337.220398 14.0 339.19931 11.0 341.178589 12.0 353.214203 25.0 357.207397 96.0 368.126495 19.0 380.200409 26.0 381.207397 592.0 383.186707 713.0 405.168488 27.0 407.186493 31.0 423.176697 13.0 425.197205 999.0 447.176605 32.0 451.175995 23.0 469.186615 987.0 491.167603 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336215 PEPMASS=495.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 154.1354 Da; putative annotation: N/A; putative formula: C10H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336215 SCANS=14676 59.012402 64.0 71.012398 86.0 73.028099 26.0 85.028099 24.0 87.007301 314.0 89.023003 82.0 101.023003 273.0 113.023102 66.0 119.033798 38.0 125.023102 27.0 143.033905 88.0 161.044693 28.0 171.138107 999.0 179.054993 16.0 185.154297 12.0 323.098297 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336216 PEPMASS=615.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336216 SCANS=14677 51.9534 33.0 78.024002 35.0 165.383804 41.0 281.08429 51.0 337.072205 588.0 367.081909 407.0 427.101898 69.0 457.11499 109.0 487.124908 73.0 542.101685 57.0 542.267273 53.0 547.145874 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336217 PEPMASS=1145.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 964.4508 Da; putative annotation: N/A; putative formula: C58H64N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336217 SCANS=14678 50.2897 30.0 57.033001 37.0 59.009602 70.0 59.012402 999.0 65.688301 33.0 71.012398 563.0 72.991997 39.0 73.028099 191.0 85.028099 326.0 87.007202 59.0 89.023003 562.0 89.636703 41.0 95.012398 65.0 101.023102 531.0 103.038696 335.0 113.023102 769.0 115.038902 113.0 119.033997 204.0 123.1455 36.0 124.015404 45.0 125.0233 74.0 131.034103 85.0 143.033707 118.0 145.048904 65.0 163.060196 329.0 169.730301 33.0 189.617004 39.0 205.071396 92.0 209.208801 40.0 223.149002 37.0 291.958496 43.0 642.120422 59.0 909.244812 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336218 PEPMASS=485.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 312.2311 Da; putative annotation: N/A; putative formula: C19H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336218 SCANS=14679 58.9077 69.0 60.401299 67.0 63.4893 60.0 66.441803 60.0 66.714302 64.0 67.742798 77.0 69.018204 80.0 71.013199 77.0 74.183403 68.0 80.351097 63.0 92.342201 76.0 93.034103 260.0 101.0243 82.0 109.028999 100.0 111.044998 999.0 112.985703 82.0 113.0243 99.0 115.372002 70.0 124.498596 79.0 125.024101 195.0 129.019394 85.0 137.024597 116.0 144.109604 74.0 153.019302 120.0 155.035004 179.0 157.014008 427.0 169.014206 347.0 170.017899 91.0 173.045593 385.0 207.1026 86.0 242.392105 80.0 299.991486 114.0 300.998413 536.0 329.23349 226.0 432.117096 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336219 PEPMASS=327.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 157.0892 Da; putative annotation: N/A; putative formula: C11H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:4952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336219 SCANS=14680 59.008701 999.0 61.984001 333.0 70.026604 285.0 80.965698 285.0 85.024101 666.0 93.026199 285.0 98.014603 285.0 99.002098 285.0 100.039597 285.0 101.057098 285.0 109.021004 285.0 110.035896 285.0 111.005203 666.0 112.042603 333.0 112.710098 285.0 113.022102 285.0 115.073799 285.0 122.017097 285.0 122.931602 285.0 124.074898 285.0 125.015999 333.0 126.056801 333.0 127.957397 285.0 129.011993 333.0 130.082199 285.0 132.842499 285.0 144.036804 285.0 145.055695 285.0 152.024902 333.0 156.026093 666.0 165.053406 999.0 177.129196 333.0 197.088501 333.0 210.068893 333.0 221.139404 333.0 223.072601 333.0 224.115005 333.0 229.1866 285.0 235.174103 333.0 237.087494 333.0 239.115097 666.0 256.06311 285.0 264.966309 285.0 265.121887 333.0 267.010895 285.0 273.177704 285.0 283.108398 666.0 284.280212 285.0 297.045685 333.0 327.120789 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336220 PEPMASS=369.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:33 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336220 SCANS=14681 71.014 151.0 85.029999 74.0 89.0252 309.0 101.025398 364.0 113.026001 227.0 119.036102 70.0 143.0354 82.0 164.925003 103.0 179.174393 61.0 188.569901 61.0 225.076706 71.0 239.635498 75.0 260.26239 73.0 323.098602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336221 PEPMASS=366.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 188.0296 Da; putative annotation: N/A; putative formula: C11H8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336221 SCANS=14682 92.0513 20.0 106.067398 10.0 116.051697 404.0 120.046097 17.0 132.045502 22.0 134.061295 73.0 136.040405 57.0 160.039398 20.0 176.031006 12.0 178.049103 999.0 200.031601 102.0 230.043701 28.0 298.092987 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336222 PEPMASS=623.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 444.3603 Da; putative annotation: N/A; putative formula: C29H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G3:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336222 SCANS=14683 59.0131 680.0 71.013397 378.0 82.676598 197.0 89.024002 984.0 92.210701 226.0 95.419403 202.0 97.2817 217.0 101.024101 260.0 101.061096 202.0 106.795403 239.0 119.0355 205.0 128.531998 217.0 154.612305 230.0 199.290207 244.0 216.288605 253.0 240.308304 215.0 443.354187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336223 PEPMASS=577.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 67.9805 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8311:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336223 SCANS=14684 139.0354 138.0 145.031906 416.0 163.039703 999.0 165.0495 241.0 183.064896 286.0 329.094208 158.0 358.860413 66.0 395.041687 51.0 509.169189 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336224 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336224 SCANS=14685 59.013302 118.0 66.035301 805.0 76.970596 90.0 79.959999 137.0 80.965103 346.0 108.0448 426.0 124.040199 342.0 135.030899 119.0 151.086105 126.0 152.074203 126.0 194.049103 999.0 194.078705 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336225 PEPMASS=591.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside N (delta mass: 114.0341 Da; putative annotation: N/A; putative formula: C4H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336225 SCANS=14686 51.024799 16.0 57.034801 21.0 59.008598 25.0 59.014099 999.0 71.014198 433.0 73.029701 123.0 75.386597 19.0 83.014297 28.0 85.030197 81.0 89.024803 426.0 94.146797 20.0 95.014297 23.0 101.024902 329.0 101.032898 26.0 113.025002 381.0 119.0355 212.0 125.024902 23.0 131.036301 23.0 143.035797 47.0 149.046204 26.0 154.946503 17.0 161.046402 89.0 179.056702 63.0 181.261795 17.0 303.473511 22.0 369.194702 43.0 387.201385 46.0 531.247314 276.0 549.258179 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336226 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 151.0557 Da; putative annotation: N/A; putative formula: C8H10NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:5311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336226 SCANS=14687 96.012497 26.0 110.027702 16.0 114.056801 21.0 129.067093 112.0 130.087006 30.0 143.120895 84.0 144.079895 30.0 147.046204 20.0 148.049103 24.0 155.084198 17.0 158.098404 19.0 165.057404 56.0 169.099792 17.0 172.107605 13.0 181.102005 18.0 183.117096 18.0 184.074203 14.0 186.0858 27.0 187.109894 53.0 195.075302 51.0 200.1418 71.0 211.066193 58.0 211.101395 15.0 214.160004 64.0 270.106293 27.0 270.116699 33.0 271.1763 219.0 278.155487 28.0 296.157898 63.0 313.190491 80.0 315.167603 39.0 320.160614 90.0 338.170807 28.0 339.178894 18.0 340.188812 25.0 342.16629 80.0 342.200104 19.0 357.177704 999.0 380.038605 20.0 393.183411 33.0 401.204712 459.0 420.176392 27.0 445.228088 477.0 472.187195 22.0 472.253296 47.0 508.16861 38.0 508.199097 143.0 508.232605 60.0 508.266815 30.0 508.280914 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336227 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 72.9801 Da; putative annotation: N/A; putative formula: CH-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081289:E_coli_B2_CFT073_3PooledS_fragNEG:scan:3993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336227 SCANS=14688 107.047997 42.0 107.049103 93.0 107.050102 131.0 107.051201 111.0 107.0522 47.0 108.022003 45.0 119.045998 88.0 119.047302 304.0 119.0485 612.0 119.049698 937.0 119.051003 916.0 119.0522 584.0 119.053398 272.0 119.054703 69.0 132.042007 115.0 132.043503 242.0 132.044907 374.0 132.046295 357.0 132.047806 221.0 132.049194 95.0 133.050507 46.0 133.052002 103.0 133.053406 135.0 133.054901 100.0 133.056305 45.0 134.056198 98.0 134.057693 330.0 134.059097 660.0 134.060593 999.0 134.062103 955.0 134.063599 599.0 134.065002 269.0 134.066498 66.0 136.038498 47.0 136.039993 58.0 136.041504 52.0 138.019104 45.0 148.038498 51.0 148.040207 64.0 148.041901 57.0 163.047195 87.0 163.049194 153.0 163.051193 194.0 163.053207 150.0 163.055099 89.0 225.009201 95.0 225.012405 166.0 225.015503 211.0 225.018799 157.0 225.022003 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336228 PEPMASS=348.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_3:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336228 SCANS=14689 56.882401 31.0 57.327301 33.0 60.5811 34.0 64.069901 31.0 83.097603 30.0 100.712502 33.0 106.221397 30.0 119.783699 33.0 121.799599 34.0 125.485603 33.0 128.034393 813.0 129.037903 33.0 150.809998 33.0 170.045898 54.0 200.0569 999.0 201.059204 45.0 202.0634 45.0 212.055603 57.0 230.068695 54.0 254.065994 39.0 258.014008 45.0 273.005005 38.0 290.0896 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336229 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 182.4769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S007:scan:3928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336229 SCANS=14690 122.041702 29.0 123.047401 29.0 127.050598 36.0 134.040604 34.0 135.043793 86.0 136.052597 99.0 138.031693 60.0 142.063004 31.0 151.024796 127.0 177.024994 26.0 181.037796 553.0 182.041306 92.0 189.074203 67.0 193.050903 53.0 195.063797 358.0 196.069199 100.0 197.064606 41.0 217.057205 113.0 257.124207 103.0 270.054993 143.0 272.066193 43.0 273.007599 54.0 275.023285 999.0 276.020386 173.0 277.030304 112.0 280.075287 43.0 283.066101 232.0 292.04129 44.0 297.003601 144.0 338.057495 36.0 393.076996 115.0 411.070007 52.0 433.148407 27.0 451.045105 69.0 451.147095 102.0 452.095886 205.0 452.119507 171.0 453.054688 27.0 453.118011 130.0 454.085297 164.0 454.120209 232.0 454.163513 41.0 455.073212 41.0 455.112396 110.0 456.058685 165.0 456.127106 55.0 456.157288 28.0 457.065796 399.0 457.084686 28.0 457.115204 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336230 PEPMASS=554.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 392.0352 Da; putative annotation: N/A; putative formula: C13H8N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336230 SCANS=14691 79.956299 37.0 79.956703 110.0 79.957001 187.0 79.957298 240.0 79.957703 185.0 79.958 108.0 79.958397 36.0 80.9645 19.0 80.964897 32.0 80.965202 39.0 80.965599 28.0 80.965897 16.0 119.049004 18.0 119.049599 33.0 119.050201 47.0 119.050903 40.0 119.051498 25.0 120.045097 16.0 120.0457 20.0 120.046303 15.0 134.059906 28.0 134.060699 48.0 134.061401 59.0 134.062103 45.0 134.062897 26.0 147.030197 29.0 147.031006 93.0 147.031906 164.0 147.0327 223.0 147.0336 183.0 147.034393 110.0 147.035202 41.0 148.0354 16.0 148.036194 20.0 148.037094 15.0 162.052307 38.0 162.053299 137.0 162.054306 427.0 162.055206 748.0 162.056198 999.0 162.057205 805.0 162.058197 479.0 162.059097 174.0 162.060104 50.0 162.061096 18.0 163.057602 40.0 163.058594 70.0 163.059601 91.0 163.060593 71.0 163.0616 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336231 PEPMASS=1545.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 684.2176 Da; putative annotation: N/A; putative formula: C34H40N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:11027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336231 SCANS=14692 152.993805 71.0 187.870102 29.0 223.000107 38.0 241.009506 228.0 270.967804 29.0 281.246094 384.0 297.036285 35.0 355.913086 31.0 385.411407 29.0 417.238312 205.0 527.000122 38.0 579.285522 170.0 625.106018 33.0 861.38147 61.0 861.54187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336232 PEPMASS=353.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 186.0167 Da; putative annotation: N/A; putative formula: C7H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336232 SCANS=14693 57.033401 56.0 59.012402 70.0 63.011501 45.0 63.117298 51.0 69.033302 103.0 71.012398 87.0 73.391098 41.0 75.0075 88.0 79.9561 697.0 80.963898 145.0 81.033302 77.0 83.012398 54.0 93.033401 94.0 95.049103 64.0 96.9589 353.0 97.028198 45.0 99.007103 44.0 108.0205 519.0 115.002197 134.0 118.297401 41.0 119.049004 93.0 121.028397 78.0 123.0438 176.0 135.044296 68.0 147.043701 53.0 149.023407 61.0 149.059601 41.0 152.0103 718.0 153.018402 50.0 159.044006 67.0 161.060303 50.0 163.039307 80.0 165.054703 64.0 167.033905 999.0 171.044495 56.0 177.054504 52.0 189.054306 60.0 192.065201 86.0 193.069702 59.0 205.050095 497.0 215.034607 92.0 233.045197 767.0 309.030701 52.0 309.061493 280.0 321.065796 82.0 325.280304 50.0 353.015686 50.0 353.051208 183.0 353.088593 768.0 353.127991 657.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336233 PEPMASS=223.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 54.0835 Da; putative annotation: N/A; putative formula: C5H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336233 SCANS=14694 53.002602 262.0 59.966702 179.0 66.560898 186.0 66.995796 140.0 74.990601 291.0 75.962097 163.0 78.9589 258.0 83.014503 140.0 90.861298 144.0 91.9114 225.0 93.001404 537.0 95.0504 273.0 101.269699 150.0 122.030296 143.0 123.045197 905.0 151.039902 999.0 188.165604 143.0 218.186203 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336234 PEPMASS=590.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 397.1236 Da; putative annotation: N/A; putative formula: C15H19N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336234 SCANS=14695 54.0471 75.0 58.779598 79.0 59.013802 996.0 71.013901 999.0 72.993301 968.0 73.029297 133.0 78.959099 171.0 85.029999 642.0 89.024902 112.0 101.025299 108.0 103.004501 126.0 103.430496 109.0 113.025497 682.0 117.263199 108.0 158.330994 83.0 173.278305 101.0 186.771393 93.0 193.036301 699.0 215.3479 114.0 242.219498 109.0 396.114197 837.0 397.117401 135.0 506.0047 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336235 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 4.8853 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336235 SCANS=14696 54.0233 12.0 59.210899 13.0 73.029404 18.0 77.727203 11.0 80.965202 15.0 96.196404 12.0 118.993103 116.0 138.285294 13.0 139.001404 111.0 162.925201 24.0 162.982605 460.0 162.992599 11.0 168.233994 12.0 202.078796 999.0 203.082397 140.0 206.915894 14.0 206.9729 341.0 206.989197 40.0 207.030304 15.0 207.076797 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336236 PEPMASS=181.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ166_neg_1:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336236 SCANS=14697 65.038696 57.0 67.017799 21.0 83.012299 15.0 96.959099 61.0 109.028503 744.0 109.037498 10.0 124.015701 16.0 135.007797 70.0 136.982498 14.0 137.023499 410.0 137.060501 14.0 137.0961 36.0 151.002899 15.0 153.018494 32.0 163.003006 94.0 178.998093 185.0 180.859406 23.0 180.989502 109.0 181.013702 999.0 181.052505 108.0 181.085907 177.0 181.123199 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336237 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 102.0315 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336237 SCANS=14698 59.012402 935.0 61.374901 197.0 62.7789 208.0 70.865402 203.0 71.012604 346.0 71.300201 361.0 73.797897 241.0 76.237701 230.0 85.028099 291.0 85.6632 205.0 89.023003 307.0 96.778702 230.0 96.958801 445.0 101.022598 360.0 103.038803 270.0 107.508598 203.0 110.612297 217.0 112.700104 247.0 157.369904 237.0 254.354904 225.0 265.093201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336238 PEPMASS=382.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 203.0952 Da; putative annotation: N/A; putative formula: C5H13N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336238 SCANS=14699 59.014198 204.0 71.016098 210.0 73.027 28.0 83.017998 227.0 85.036003 184.0 89.024399 502.0 101.023697 217.0 103.040802 67.0 113.020401 212.0 113.027702 106.0 131.032303 190.0 143.039307 159.0 149.037704 243.0 159.030899 126.0 161.047897 506.0 162.049896 127.0 221.103302 791.0 233.065796 228.0 251.122604 999.0 382.172913 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336239 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 276.0997 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336239 SCANS=14700 59.0121 999.0 71.012199 464.0 73.027802 304.0 85.027702 86.0 89.022797 354.0 90.620796 55.0 100.2575 51.0 101.022697 567.0 103.038399 226.0 119.0336 67.0 127.038002 54.0 151.309204 55.0 163.059998 556.0 167.188705 73.0 170.897293 53.0 197.005493 59.0 222.595703 59.0 226.974503 65.0 240.145706 57.0 247.082794 61.0 270.780609 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336240 PEPMASS=329.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 3,5-dihydroxybenzoate CollisionEnergy:205060"" (delta mass: 162.0413 Da; putative annotation: N/A; putative formula: C2H7N6OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS1_neg:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336240 SCANS=14701 93.034302 154.0 108.0214 400.0 111.045898 134.0 119.031898 104.0 123.044701 113.0 124.018997 81.0 125.023102 114.0 128.035294 589.0 152.009796 199.0 158.0177 82.0 164.070908 78.0 167.035004 999.0 168.007401 290.0 168.041107 82.0 192.103607 92.0 281.066711 78.0 281.247986 99.0 283.264587 195.0 313.05661 113.0 328.174194 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336241 PEPMASS=473.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 312.2293 Da; putative annotation: N/A; putative formula: C18H32O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336241 SCANS=14702 57.033298 47.0 58.004601 34.0 59.012402 184.0 71.012497 378.0 72.991699 99.0 73.028099 106.0 75.725899 21.0 83.012299 42.0 85.028 168.0 87.007103 63.0 87.043701 201.0 89.023003 116.0 91.797699 43.0 91.803299 44.0 95.012299 70.0 97.027802 35.0 99.007401 34.0 101.016899 33.0 101.023003 343.0 101.059196 81.0 113.023003 466.0 119.033501 26.0 121.028297 31.0 125.023003 71.0 133.028305 26.0 135.044098 119.0 161.0233 211.0 161.044693 33.0 165.091202 105.0 179.034103 45.0 181.485992 28.0 197.044403 38.0 223.147903 41.0 223.169495 686.0 235.170105 61.0 251.1651 57.0 275.202087 101.0 293.2117 158.0 295.189392 33.0 300.287109 21.0 300.556396 29.0 311.127594 27.0 311.222412 999.0 314.894501 25.0 353.232086 163.0 384.729797 21.0 408.348206 26.0 408.742615 30.0 432.502014 21.0 473.275604 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336242 PEPMASS=509.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 348.2506 Da; putative annotation: N/A; putative formula: C22H38O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B7_543:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336242 SCANS=14703 55.018101 129.0 59.013199 497.0 62.389 119.0 70.4403 112.0 71.013397 658.0 73.029198 218.0 79.9571 149.0 80.694801 115.0 82.948601 111.0 83.013397 134.0 85.028999 408.0 89.024101 200.0 96.959999 565.0 99.008499 154.0 99.872398 117.0 101.024399 999.0 113.024498 416.0 161.045593 378.0 292.301697 141.0 347.243286 482.0 388.058289 142.0 394.736786 167.0 397.225494 739.0 462.507385 145.0 509.293701 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336243 PEPMASS=441.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 248.0693 Da; putative annotation: N/A; putative formula: C14H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336243 SCANS=14704 54.584801 235.0 56.934799 269.0 57.034302 508.0 57.615101 244.0 59.0135 999.0 63.021801 243.0 71.049896 257.0 72.993301 623.0 73.029297 274.0 75.008904 271.0 79.9571 243.0 80.964897 378.0 83.050102 268.0 85.029297 297.0 87.008698 395.0 96.960197 271.0 101.0242 305.0 113.0242 373.0 115.039398 271.0 116.927902 329.0 121.427803 280.0 126.904999 305.0 137.061096 335.0 147.082001 296.0 151.077194 278.0 169.062698 370.0 175.026199 351.0 175.112793 358.0 178.2621 397.0 203.108597 332.0 229.123901 360.0 372.319092 262.0 430.825592 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336244 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 460.137 Da; putative annotation: N/A; putative formula: C23H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098373_n:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336244 SCANS=14705 54.159 26.0 59.012402 255.0 70.171204 31.0 71.012299 209.0 73.027901 56.0 85.028099 39.0 89.022903 557.0 90.026398 45.0 99.007301 112.0 101.022903 269.0 102.026703 50.0 108.263901 35.0 113.022903 82.0 119.683296 35.0 121.028099 107.0 123.0783 37.0 125.023102 36.0 131.033707 137.0 131.070099 121.0 149.044403 348.0 164.011398 44.0 179.034393 49.0 191.055496 124.0 192.058395 73.0 197.045898 48.0 223.097702 118.0 242.058105 50.0 249.011002 38.0 286.047394 67.0 301.071899 999.0 315.160187 73.0 401.934692 38.0 477.210114 53.0 607.159912 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336245 PEPMASS=759.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',5'-Di-.beta.-D-glucopyranosylphloretin (delta mass: 162.0533 Da; putative annotation: MANNOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336245 SCANS=14706 218.717896 77.0 238.728104 58.0 241.996094 64.0 519.150024 694.0 549.160278 687.0 579.173096 259.0 621.182129 194.0 624.358887 69.0 639.192871 999.0 639.301208 89.0 651.188599 129.0 669.204712 135.0 736.150818 175.0 736.654419 176.0 741.223389 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336246 PEPMASS=683.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 324.1052 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336246 SCANS=14707 59.012501 35.0 71.012398 36.0 72.991699 258.0 88.9869 20.0 89.023102 26.0 99.007401 15.0 101.023102 21.0 109.028297 33.0 113.0233 17.0 123.0439 51.0 133.028107 37.0 134.036102 16.0 135.0439 511.0 136.047104 18.0 149.059799 16.0 151.039001 50.0 161.0233 999.0 162.026398 36.0 163.038895 10.0 175.039093 18.0 177.054901 40.0 178.026306 16.0 179.033997 787.0 180.037399 24.0 191.034195 19.0 193.049805 14.0 197.044693 440.0 198.048294 13.0 203.034195 13.0 219.029205 65.0 221.0448 37.0 255.065002 15.0 285.041107 18.0 341.065491 200.0 342.068298 11.0 359.076111 85.0 401.087799 92.0 485.13031 17.0 521.150879 163.0 522.151672 16.0 669.941101 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336247 PEPMASS=451.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 260.0084 Da; putative annotation: N/A; putative formula: C12N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098408_n:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336247 SCANS=14708 51.239498 31.0 58.0275 28.0 59.012199 126.0 62.4781 33.0 62.9533 29.0 71.012299 105.0 87.208397 34.0 89.023102 209.0 96.958702 199.0 100.330002 37.0 101.023201 56.0 113.023102 56.0 119.033997 38.0 131.070404 73.0 152.844803 38.0 153.054794 76.0 165.0186 45.0 173.044098 75.0 176.293106 42.0 179.034897 104.0 180.042206 142.0 191.055405 999.0 194.344696 36.0 195.065903 261.0 210.051895 58.0 225.076508 60.0 241.050003 47.0 256.074097 99.0 271.098511 157.0 289.072906 46.0 301.071808 69.0 353.089111 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336248 PEPMASS=595.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 446.252 Da; putative annotation: N/A; putative formula: C25H39N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336248 SCANS=14709 59.012501 363.0 67.552399 125.0 67.556503 96.0 71.012497 496.0 72.991501 40.0 73.028099 57.0 85.028 122.0 87.007698 43.0 89.023003 603.0 99.007301 52.0 101.023201 494.0 103.038399 69.0 104.735199 34.0 111.007103 41.0 113.023102 223.0 119.033798 73.0 125.023201 95.0 131.033707 188.0 149.044296 224.0 159.298203 33.0 160.846695 29.0 161.045105 151.0 167.032898 33.0 191.055298 74.0 221.177902 34.0 233.066101 81.0 319.789307 35.0 399.241302 49.0 417.248505 123.0 504.043396 35.0 522.258118 55.0 522.760986 57.0 549.29187 999.0 595.28717 240.0 595.789917 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336249 PEPMASS=817.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.3685 Da; putative annotation: N/A; putative formula: C28H50N10O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336249 SCANS=14710 58.0518 77.0 59.012402 129.0 62.879299 76.0 69.905296 67.0 71.012604 366.0 85.028297 145.0 89.023102 255.0 101.023201 312.0 113.023399 241.0 119.034103 139.0 161.044907 260.0 174.9552 129.0 412.363586 78.0 463.688995 80.0 771.422729 900.0 817.426086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336250 PEPMASS=619.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 470.3249 Da; putative annotation: N/A; putative formula: C27H50O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336250 SCANS=14711 59.012501 318.0 71.008797 28.0 71.012497 463.0 71.618202 21.0 72.991798 24.0 74.911797 22.0 85.028297 105.0 87.007301 22.0 89.023102 907.0 89.067802 20.0 89.842796 17.0 96.998596 42.0 101.022903 62.0 101.059601 999.0 113.0233 447.0 118.369904 18.0 119.033501 25.0 121.446899 19.0 125.436501 18.0 131.033905 544.0 143.069397 29.0 149.044495 997.0 191.055496 263.0 202.554001 17.0 207.008499 19.0 218.531204 24.0 233.066299 493.0 233.1026 49.0 253.217194 404.0 263.077515 68.0 275.113892 81.0 317.122986 31.0 365.146301 54.0 393.000488 22.0 535.312378 40.0 619.370789 965.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336251 PEPMASS=855.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 706.2198 Da; putative annotation: N/A; putative formula: C36H38N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336251 SCANS=14712 71.012901 343.0 73.028503 146.0 89.0233 523.0 101.023499 262.0 113.023399 543.0 120.811996 115.0 128.034698 139.0 131.033997 800.0 149.044998 999.0 149.160004 123.0 157.5625 123.0 179.053207 144.0 225.090897 148.0 263.077698 171.0 335.102814 195.0 395.116211 158.0 467.1474 130.0 527.163818 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336252 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 159.9773 Da; putative annotation: N/A; putative formula: C12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336252 SCANS=14713 59.012798 233.0 71.012703 182.0 75.007698 33.0 78.958 110.0 85.028603 31.0 87.007797 31.0 89.016899 18.0 89.0233 629.0 96.968498 23.0 101.023598 105.0 112.039597 28.0 113.0233 110.0 113.042603 21.0 119.033798 93.0 125.022903 22.0 128.034302 47.0 128.958298 111.0 129.037796 21.0 130.956696 37.0 130.982498 25.0 131.0345 135.0 131.044998 29.0 134.9151 17.0 142.049896 35.0 143.033905 27.0 143.054504 20.0 149.044693 142.0 155.054092 17.0 156.998596 28.0 157.0112 17.0 158.977905 217.0 158.994705 29.0 161.044601 251.0 173.065002 18.0 174.955505 28.0 179.055298 764.0 179.0737 22.0 180.9216 34.0 191.074707 20.0 206.954407 25.0 220.995804 27.0 236.991592 17.0 237.061401 54.0 239.006104 43.0 251.077301 52.0 292.915192 24.0 293.087189 260.0 310.918915 21.0 311.029205 65.0 311.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336253 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336253 SCANS=14714 59.012901 612.0 60.180099 165.0 66.790604 127.0 71.012802 363.0 76.332497 137.0 85.028603 300.0 87.007599 329.0 89.023697 313.0 90.724602 133.0 101.023804 156.0 101.714996 151.0 112.810898 159.0 126.025902 132.0 129.018402 161.0 144.987 128.0 159.0289 153.0 163.061096 349.0 191.388596 135.0 249.099396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336254 PEPMASS=714.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 535.4925 Da; putative annotation: N/A; putative formula: C30H61N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC88:scan:4225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336254 SCANS=14715 59.012199 989.0 59.212898 115.0 61.9865 142.0 68.994301 158.0 71.012199 615.0 89.022903 999.0 91.907402 735.0 99.034103 136.0 101.022797 596.0 112.984001 651.0 119.034103 166.0 142.590897 161.0 157.923996 147.0 176.839493 132.0 214.263107 147.0 225.221298 149.0 236.532196 167.0 266.5961 162.0 339.735992 173.0 534.491577 257.0 577.374023 161.0 714.550781 945.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336255 PEPMASS=1510.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347719-02_C32H46O10_1H-Benz[e]indene-6,7-diacetic acid, 3-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-alpha~7~,alpha~7~,3a,5a,9b-pentamethyl-5-oxo- (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8203:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336255 SCANS=14716 111.085701 12.0 120.057297 24.0 135.081604 999.0 136.054993 22.0 136.086395 40.0 137.060593 27.0 138.068604 24.0 147.116806 18.0 151.112 16.0 153.091095 46.0 155.106003 29.0 177.091507 24.0 177.126602 24.0 179.071594 47.0 191.110992 15.0 193.122101 16.0 213.117203 17.0 219.100906 12.0 243.175705 14.0 245.121307 16.0 285.223389 22.0 286.223389 18.0 287.197601 46.0 327.157593 15.0 331.191711 212.0 332.190491 33.0 391.209198 34.0 397.197998 11.0 398.204803 12.0 421.278198 43.0 423.297791 11.0 439.282501 15.0 441.31369 16.0 449.270599 15.0 467.279297 46.0 485.285889 69.0 486.298096 25.0 509.285889 38.0 510.294586 11.0 527.310486 54.0 543.299011 98.0 544.300598 57.0 545.312988 88.0 571.280701 11.0 587.28363 102.0 588.293701 54.0 589.302673 852.0 590.230225 16.0 590.305176 199.0 591.306885 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336256 PEPMASS=377.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 215.9884 Da; putative annotation: N/A; putative formula: C11H4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336256 SCANS=14717 57.0345 67.0 59.013901 381.0 61.9883 157.0 71.014 962.0 72.992897 73.0 73.029503 220.0 79.122902 51.0 83.013901 146.0 85.029701 285.0 87.008698 58.0 89.024696 342.0 95.014099 121.0 97.029404 278.0 101.024597 544.0 113.024399 861.0 119.034897 165.0 143.035202 191.0 161.045593 999.0 171.631104 54.0 179.050507 372.0 220.351898 55.0 281.609009 50.0 304.826385 69.0 310.305603 52.0 313.546509 53.0 377.035706 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336257 PEPMASS=401.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 222.0189 Da; putative annotation: N/A; putative formula: C9H7N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336257 SCANS=14718 54.9529 176.0 59.013802 999.0 71.014 863.0 73.029602 401.0 85.0299 262.0 85.349197 207.0 89.024498 514.0 97.0298 263.0 99.785599 172.0 101.024498 847.0 105.997299 203.0 113.024498 646.0 133.597794 206.0 145.814499 191.0 161.046005 711.0 179.050903 385.0 217.881699 188.0 218.8638 209.0 221.046005 337.0 270.563812 191.0 304.817902 214.0 339.444092 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336258 PEPMASS=214.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2042_neg:scan:5077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336258 SCANS=14719 126.100502 18.0 130.087204 134.0 134.006897 21.0 142.066101 999.0 142.123505 23.0 152.107803 14.0 169.053207 31.0 170.061005 871.0 170.090195 31.0 170.1185 57.0 170.126205 11.0 186.056107 11.0 213.963699 71.0 214.050995 75.0 214.061996 20.0 214.079193 14.0 214.107101 90.0 214.116699 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336259 PEPMASS=511.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 362.0642 Da; putative annotation: N/A; putative formula: C20H15N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336259 SCANS=14720 59.012901 574.0 60.016701 48.0 71.013199 725.0 72.016502 87.0 73.028702 141.0 83.012901 73.0 85.028999 163.0 87.008202 47.0 89.023598 636.0 90.027 77.0 97.028503 49.0 99.008797 62.0 101.024498 448.0 102.027802 78.0 111.008598 44.0 113.024696 212.0 119.035004 44.0 121.029503 71.0 123.008598 64.0 124.016098 213.0 125.024399 649.0 131.035294 277.0 132.038193 72.0 137.023499 73.0 139.004395 43.0 149.045105 207.0 149.995407 452.0 150.049301 62.0 151.003998 41.0 153.020004 76.0 153.056107 76.0 154.026794 60.0 161.044693 119.0 168.0065 999.0 169.014999 87.0 169.050507 66.0 182.021103 62.0 183.029205 47.0 191.056107 80.0 197.0448 194.0 313.055115 40.0 331.066895 60.0 331.175812 50.0 332.178711 72.0 333.184692 49.0 341.088104 143.0 463.220886 46.0 464.223602 370.0 465.230713 498.0 511.11261 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336260 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 296.1048 Da; putative annotation: N/A; putative formula: C18H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D5_Tomato_170406203147:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336260 SCANS=14721 54.709202 13.0 57.033901 23.0 58.035599 15.0 59.010601 17.0 59.013302 281.0 60.2061 12.0 63.3535 14.0 64.465202 15.0 66.507698 16.0 71.009598 20.0 71.0131 345.0 73.028603 27.0 85.028801 38.0 89.024399 129.0 97.029404 39.0 99.0093 15.0 101.0243 123.0 112.985901 26.0 113.024597 32.0 115.040001 107.0 124.359901 17.0 157.0513 63.0 199.077606 70.0 211.077103 301.0 212.084396 61.0 213.092896 35.0 241.087494 164.0 244.076401 24.0 251.107895 19.0 271.098389 159.0 294.097412 17.0 327.124603 134.0 345.132507 77.0 407.688812 16.0 507.189911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336261 PEPMASS=325.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 174.0296 Da; putative annotation: N/A; putative formula: C6H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100787_neg:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336261 SCANS=14722 83.049896 34.0 87.238403 19.0 91.514999 21.0 93.034103 203.0 97.105103 20.0 106.041901 25.0 107.049896 306.0 107.470001 23.0 108.021202 41.0 109.0298 22.0 114.745499 17.0 120.716698 20.0 121.029297 257.0 139.008606 19.0 151.039902 208.0 173.006302 30.0 173.009003 13.0 173.021698 999.0 173.061203 22.0 191.032593 134.0 325.070496 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336262 PEPMASS=522.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 343.1398 Da; putative annotation: N/A; putative formula: C12H26NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098387_n:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336262 SCANS=14723 51.451801 20.0 54.447102 19.0 59.012501 136.0 61.986801 19.0 71.012398 157.0 73.028 166.0 76.084602 21.0 83.0121 51.0 87.007301 21.0 89.022903 327.0 92.926498 83.0 94.923698 47.0 95.012398 30.0 96.958504 26.0 97.027901 84.0 98.716003 22.0 101.023003 395.0 113.023102 116.0 116.016403 25.0 119.033501 165.0 131.033905 50.0 140.823807 22.0 142.650894 25.0 143.033707 127.0 161.044296 678.0 179.054901 494.0 180.078903 33.0 220.838699 27.0 221.066299 349.0 263.077301 100.0 281.087311 47.0 313.678009 28.0 341.109985 54.0 377.085388 999.0 397.90921 26.0 438.304413 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336263 PEPMASS=221.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Esculetin (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336263 SCANS=14724 50.973301 21.0 51.127499 17.0 52.518002 18.0 59.0126 30.0 61.4729 20.0 63.3493 19.0 63.7789 19.0 65.478302 22.0 69.380898 21.0 71.463699 27.0 75.153702 25.0 75.170601 26.0 81.033096 32.0 87.007103 27.0 87.1651 23.0 89.0383 103.0 93.033401 35.0 93.151703 21.0 97.3349 23.0 99.212402 23.0 101.022797 29.0 105.033096 188.0 109.028099 32.0 109.468697 20.0 116.335999 20.0 121.791496 21.0 126.587898 27.0 133.028305 402.0 147.007294 120.0 149.023193 752.0 152.614899 24.0 174.917099 42.0 177.018204 999.0 178.022507 26.0 181.343002 24.0 184.004593 24.0 192.927902 102.0 221.008804 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336264 PEPMASS=663.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 332.16 Da; putative annotation: N/A; putative formula: C23H24S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336264 SCANS=14725 137.059601 36.0 165.055496 27.0 173.107193 12.0 331.155914 999.0 332.1586 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336265 PEPMASS=598.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 378.1195 Da; putative annotation: N/A; putative formula: C14H23N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336265 SCANS=14726 55.0177 20.0 58.005001 12.0 58.028801 60.0 59.012798 276.0 71.012901 52.0 83.012703 60.0 84.044502 11.0 86.023598 48.0 89.023499 124.0 94.028801 16.0 97.028297 22.0 98.023499 40.0 98.059799 17.0 99.0075 38.0 100.0317 17.0 100.039398 632.0 100.046997 17.0 101.023399 279.0 112.039299 81.0 119.033897 437.0 124.028702 21.0 124.039299 889.0 125.023399 99.0 126.054802 12.0 127.038902 19.0 128.034302 97.0 136.039398 35.0 138.054703 23.0 140.034607 43.0 142.050003 240.0 154.049698 67.0 160.060593 42.0 166.050095 242.0 174.076294 72.0 184.060898 165.0 200.055801 16.0 202.071503 999.0 220.0811 21.0 224.532593 13.0 276.108795 93.0 304.103699 112.0 327.1203 13.0 341.135193 37.0 345.128906 15.0 359.145905 106.0 405.151093 463.0 530.196716 53.0 548.209595 68.0 562.226807 68.0 598.2005 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336266 PEPMASS=632.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 324.1079 Da; putative annotation: N/A; putative formula: C14H20N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_20_Top10_posneg_neg:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336266 SCANS=14727 58.029099 75.0 58.029301 120.0 58.029499 136.0 58.0298 94.0 71.013 57.0 71.013298 112.0 71.013603 167.0 71.013901 153.0 71.014198 93.0 83.013901 60.0 85.029099 55.0 85.029503 87.0 85.0299 89.0 85.030197 56.0 87.007896 121.0 87.008202 320.0 87.008598 538.0 87.009003 674.0 87.009399 504.0 87.009804 284.0 87.010201 79.0 98.061203 55.0 100.040298 56.0 100.040802 62.0 113.023804 57.0 113.024399 92.0 113.024902 94.0 113.025497 60.0 119.034897 70.0 119.0355 73.0 126.055298 50.0 126.055901 79.0 126.056602 81.0 126.057297 53.0 140.035706 63.0 170.045807 65.0 170.046799 65.0 290.082001 143.0 290.08429 438.0 290.086609 758.0 290.088989 999.0 290.091309 792.0 290.093689 467.0 290.096008 162.0 632.189575 81.0 632.197083 158.0 632.20459 234.0 632.212219 217.0 632.219727 135.0 632.227295 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336267 PEPMASS=169.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 59.0265 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336267 SCANS=14728 94.9347 999.0 107.047302 140.0 109.028503 106.0 110.034302 533.0 123.046204 338.0 125.058403 871.0 151.037796 354.0 169.051193 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336268 PEPMASS=679.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 456.0912 Da; putative annotation: N/A; putative formula: C20H24O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336268 SCANS=14729 71.012703 205.0 93.033401 31.0 115.002602 67.0 121.028603 273.0 132.020599 13.0 135.044006 11.0 147.044205 41.0 149.0233 573.0 163.039307 12.0 164.046906 449.0 179.070694 38.0 193.013199 24.0 208.037292 67.0 223.060501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336269 PEPMASS=567.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 226.1202 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336269 SCANS=14730 53.473701 42.0 59.012798 103.0 63.2672 43.0 63.594601 43.0 71.012802 163.0 79.270798 47.0 83.012703 80.0 87.007797 154.0 89.0233 146.0 92.542397 42.0 99.043999 999.0 101.023499 134.0 107.340797 42.0 113.0233 226.0 115.075401 576.0 118.631599 56.0 129.091202 179.0 143.033798 72.0 153.464203 41.0 161.044601 173.0 169.371201 49.0 178.627106 52.0 179.055298 76.0 183.827194 54.0 200.189499 55.0 217.108093 60.0 220.109497 44.0 221.107498 56.0 303.502899 60.0 305.213287 50.0 323.09729 185.0 341.107605 250.0 347.95929 47.0 357.191193 56.0 368.947815 48.0 378.659393 47.0 398.563385 51.0 423.152191 52.0 439.180298 530.0 503.249908 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336270 PEPMASS=689.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 510.2827 Da; putative annotation: N/A; putative formula: C27H42O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336270 SCANS=14731 57.451302 112.0 59.012699 759.0 61.6745 133.0 71.012703 361.0 73.028397 241.0 83.012802 132.0 89.0233 406.0 95.606003 146.0 101.023201 999.0 103.039001 176.0 104.974503 132.0 113.023499 331.0 119.033798 268.0 143.033905 233.0 148.409805 143.0 161.044601 275.0 163.059998 302.0 247.082306 161.0 299.201294 166.0 303.500397 485.0 306.103699 146.0 312.425507 143.0 312.87619 142.0 324.896606 147.0 365.829987 132.0 471.061188 161.0 613.318787 176.0 643.331726 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336271 PEPMASS=211.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336271 SCANS=14732 61.988899 79.0 116.038101 11.0 130.053802 63.0 131.061905 999.0 211.018204 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336272 PEPMASS=432.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 239.0723 Da; putative annotation: N/A; putative formula: C12H10N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336272 SCANS=14733 52.521301 14.0 57.034401 21.0 59.013699 211.0 67.095497 14.0 69.833603 15.0 70.294502 13.0 71.014 304.0 72.993103 521.0 73.029404 40.0 75.008797 210.0 76.466904 16.0 85.029503 154.0 85.273201 17.0 86.720398 16.0 87.008797 178.0 89.024597 110.0 95.013802 17.0 99.009003 150.0 99.926399 18.0 101.024498 34.0 103.003601 26.0 103.920403 20.0 112.985703 36.0 113.024498 355.0 114.028297 20.0 117.019203 28.0 128.011597 124.0 129.019302 28.0 131.035294 24.0 146.961502 69.0 152.996796 19.0 157.014099 26.0 163.0233 17.0 174.956696 197.0 175.025101 30.0 187.007095 208.0 191.020599 19.0 193.035706 343.0 194.039597 15.0 199.619293 15.0 244.781204 16.0 249.008301 27.0 274.984009 17.0 295.014801 77.0 330.232605 16.0 399.086792 104.0 432.108002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336273 PEPMASS=639.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 460.3433 Da; putative annotation: N/A; putative formula: C24H49N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-03:scan:1959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336273 SCANS=14734 51.6264 71.0 59.013302 527.0 66.404999 77.0 71.013496 662.0 71.577599 69.0 72.684601 79.0 72.992401 69.0 73.029198 549.0 74.0923 71.0 74.866096 66.0 76.223701 71.0 76.579002 64.0 77.5653 65.0 81.284897 80.0 83.013603 135.0 85.029099 187.0 86.183403 102.0 89.0243 342.0 91.040001 999.0 91.912201 155.0 97.029701 140.0 101.024498 824.0 110.619904 69.0 112.701599 90.0 112.985603 222.0 113.024597 337.0 125.024696 483.0 137.291199 88.0 139.113098 78.0 149.790207 75.0 159.519699 85.0 161.045898 375.0 164.929199 119.0 209.119293 82.0 237.915894 94.0 239.442993 85.0 335.385803 82.0 614.697083 117.0 624.992981 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336274 PEPMASS=329.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 176.0833 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336274 SCANS=14735 59.0131 63.0 65.002602 39.0 68.997704 37.0 81.034203 40.0 83.013496 236.0 93.034401 65.0 95.013603 42.0 107.013702 37.0 108.021698 35.0 109.029503 102.0 117.034599 116.0 123.044998 42.0 124.016296 26.0 125.024399 78.0 135.045197 114.0 136.016205 25.0 137.024506 45.0 138.032104 43.0 139.040207 26.0 149.0242 32.0 151.003693 144.0 151.039597 25.0 152.011307 29.0 153.019302 825.0 161.024597 153.0 165.019196 67.0 166.0271 123.0 167.035095 65.0 173.060593 136.0 177.018799 40.0 178.998703 28.0 179.034897 74.0 180.042694 97.0 181.0504 38.0 189.055603 27.0 192.006104 60.0 193.014206 106.0 205.014206 150.0 223.060898 107.0 257.081299 29.0 271.09729 36.0 281.081604 31.0 283.060913 40.0 285.113495 60.0 296.068787 60.0 297.074493 24.0 299.092407 208.0 311.092407 172.0 329.067108 107.0 329.102814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336275 PEPMASS=711.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 208.044 Da; putative annotation: N/A; putative formula: C14H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0066_MX746106_negBA_2-002:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336275 SCANS=14736 97.025299 28.0 113.021202 60.0 161.041306 243.0 179.052002 66.0 323.084503 127.0 341.099396 294.0 425.120697 116.0 443.120697 45.0 443.149597 59.0 503.152802 277.0 545.156921 82.0 587.172485 51.0 665.201111 999.0 665.234009 73.0 666.221008 36.0 711.135925 188.0 711.184387 283.0 711.241577 85.0 711.264099 94.0 711.337097 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336276 PEPMASS=643.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 182.0934 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336276 SCANS=14737 54.098701 81.0 58.904999 77.0 65.961197 75.0 81.755402 75.0 82.547302 70.0 83.049698 219.0 83.3778 88.0 85.256203 91.0 87.587898 72.0 89.023903 84.0 91.912102 115.0 91.914597 130.0 93.427902 78.0 95.776398 79.0 103.773697 81.0 112.985497 176.0 113.0242 101.0 114.3302 78.0 121.029503 229.0 122.604103 78.0 125.133598 82.0 125.872002 91.0 137.097107 241.0 141.177795 81.0 143.6073 102.0 155.107407 448.0 160.344894 88.0 167.0177 82.0 169.123398 130.0 174.955902 97.0 180.074402 88.0 189.0923 144.0 199.097504 999.0 200.100906 182.0 205.087006 344.0 206.0905 115.0 223.096802 102.0 229.703293 84.0 236.327606 89.0 241.108093 131.0 242.110504 102.0 244.567993 88.0 266.067108 101.0 280.636108 111.0 311.129211 447.0 312.131714 121.0 335.268707 84.0 356.309906 88.0 462.270386 97.0 571.609314 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336277 PEPMASS=501.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 322.1218 Da; putative annotation: N/A; putative formula: C21H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B1:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336277 SCANS=14738 59.0131 927.0 59.281502 231.0 71.013298 569.0 89.0242 999.0 101.024101 344.0 119.035301 339.0 143.035797 278.0 166.003693 223.0 179.056396 677.0 212.242004 243.0 249.630997 241.0 256.0755 250.0 271.099213 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336278 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 346.1992 Da; putative annotation: N/A; putative formula: C17H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:11368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336278 SCANS=14739 50.0564 53.0 50.490898 60.0 54.911301 58.0 56.153 53.0 59.013199 123.0 59.582901 55.0 63.809898 67.0 65.529503 59.0 68.724297 59.0 71.013496 329.0 73.029198 99.0 85.029297 132.0 89.0242 161.0 91.291496 64.0 91.914101 108.0 94.0438 65.0 100.457001 60.0 101.024399 418.0 107.338997 60.0 109.3368 82.0 112.985802 79.0 113.024498 159.0 131.035004 267.0 143.035294 74.0 155.707901 75.0 161.045593 169.0 169.014801 100.0 183.079605 71.0 190.584503 66.0 206.1203 69.0 215.859695 63.0 279.122101 67.0 287.2229 999.0 288.226501 158.0 297.908691 98.0 301.237793 235.0 311.223114 345.0 317.196991 524.0 323.224396 99.0 369.362213 71.0 375.032501 86.0 450.241608 105.0 467.015106 71.0 491.987915 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336279 PEPMASS=246.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 67.8834 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E6:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336279 SCANS=14740 59.0131 468.0 69.034203 51.0 71.013199 668.0 71.016701 51.0 72.992599 89.0 73.029099 71.0 75.0084 119.0 78.958801 98.0 83.013397 54.0 83.050003 70.0 84.990196 379.0 85.029404 120.0 87.008698 158.0 89.024101 248.0 89.925301 106.0 90.933403 191.0 96.969299 766.0 97.029503 50.0 97.066002 58.0 99.044701 57.0 101.024101 394.0 105.019203 83.0 106.928299 336.0 111.0084 53.0 113.024803 183.0 114.970299 63.0 116.949799 121.0 119.034798 217.0 122.976303 130.0 123.045601 77.0 127.001198 716.0 127.009598 59.0 128.035507 80.0 129.019302 57.0 130.9655 142.0 131.035202 96.0 135.030304 116.0 139.001007 359.0 143.034897 55.0 149.045898 87.0 158.960693 74.0 160.9384 194.0 165.041 54.0 179.055801 338.0 185.082001 49.0 209.069107 57.0 211.082504 999.0 211.101395 58.0 247.048004 168.0 247.084 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336280 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 307.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S072:scan:8733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336280 SCANS=14741 134.058701 117.0 138.032593 106.0 150.047302 25.0 150.0578 74.0 178.052399 999.0 181.037994 272.0 230.056702 123.0 301.086487 35.0 301.144104 70.0 304.074799 106.0 309.085297 71.0 480.132812 133.0 480.166992 132.0 481.058899 44.0 481.127014 44.0 481.147186 89.0 483.18689 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336281 PEPMASS=827.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 162.0491 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_57:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336281 SCANS=14742 101.022499 436.0 119.0354 318.0 161.046906 684.0 161.046906 787.0 161.048904 469.0 163.051407 373.0 179.0578 361.0 179.061996 394.0 281.082886 368.0 281.085602 361.0 281.090912 509.0 281.093597 323.0 341.105408 373.0 341.105408 403.0 341.105408 999.0 341.108307 568.0 341.114197 377.0 341.114197 547.0 341.114197 563.0 341.117096 472.0 342.106903 332.0 342.112701 385.0 342.118591 382.0 383.115204 406.0 384.114197 556.0 425.116302 419.0 425.13269 464.0 443.122803 385.0 443.142914 361.0 503.15799 505.0 503.161499 481.0 503.172211 778.0 504.160004 389.0 545.146179 340.0 545.175903 344.0 545.175903 403.0 587.175415 327.0 605.197021 356.0 605.197021 361.0 605.200928 368.0 605.200928 382.0 665.200684 502.0 665.208923 382.0 707.229187 502.0 707.233398 394.0 707.233398 464.0 708.222595 551.0 708.226807 398.0 708.235291 415.0 767.227173 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336282 PEPMASS=402.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 223.1088 Da; putative annotation: N/A; putative formula: C7H18N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336282 SCANS=14743 43.018299 20.0 44.996498 79.0 59.012199 271.0 60.016102 41.0 69.032799 12.0 71.011902 325.0 72.014999 74.0 73.027496 463.0 74.031303 92.0 81.032303 43.0 82.036102 20.0 83.012802 66.0 84.014503 30.0 85.027496 18.0 87.005997 32.0 89.023201 853.0 90.025902 161.0 95.0121 11.0 97.028198 326.0 98.030296 161.0 99.044502 13.0 101.023598 999.0 102.0261 324.0 107.0317 10.0 113.023598 170.0 114.025398 78.0 115.037598 84.0 116.042099 44.0 119.032997 184.0 120.036301 71.0 125.023499 41.0 126.026398 31.0 131.033905 34.0 132.036499 22.0 143.034103 133.0 144.037598 98.0 149.044205 31.0 150.046097 16.0 161.044693 378.0 162.046799 265.0 179.055206 268.0 180.058899 169.0 221.066803 29.0 222.068802 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336283 PEPMASS=283.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 102.1882 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_C_Bradyrhizobium_URHA0013______Run153:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336283 SCANS=14744 58.221298 61.0 59.012501 384.0 59.9701 149.0 63.245098 61.0 71.012299 735.0 72.991898 65.0 73.028 675.0 77.144203 65.0 79.955902 139.0 85.028099 374.0 89.023102 258.0 97.028198 136.0 100.741501 60.0 101.023102 594.0 113.022697 90.0 115.038902 65.0 163.060593 999.0 208.932602 66.0 222.584198 69.0 238.698105 77.0 283.119507 115.0 283.263794 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336284 PEPMASS=1077.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 736.4411 Da; putative annotation: N/A; putative formula: C41H60N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336284 SCANS=14745 83.012901 39.0 83.715797 13.0 85.028503 151.0 87.007599 28.0 87.375801 13.0 89.023399 220.0 95.012901 82.0 97.028603 38.0 98.266701 15.0 99.007896 19.0 101.023399 190.0 106.104797 14.0 113.023399 369.0 116.9282 17.0 119.0336 34.0 119.727203 41.0 121.0961 14.0 123.852097 16.0 125.023697 46.0 131.034393 30.0 142.026703 75.0 143.034393 65.0 161.0448 76.0 161.444 16.0 179.055801 20.0 225.137299 25.0 441.336792 21.0 459.347687 186.0 555.367981 30.0 585.380371 69.0 603.392822 96.0 735.435303 217.0 753.444214 144.0 765.44873 105.0 783.447998 27.0 869.465271 19.0 915.496521 530.0 927.50293 22.0 971.149292 18.0 996.445129 16.0 1077.278809 33.0 1077.549927 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336285 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide (delta mass: 14.0164 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060078:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336285 SCANS=14746 90.870201 14.0 91.073601 13.0 92.054604 15.0 95.014099 59.0 95.605103 12.0 99.008797 15.0 99.862801 16.0 103.003799 20.0 112.9823 13.0 113.024597 873.0 115.865303 15.0 131.439606 27.0 131.451004 32.0 131.455902 26.0 131.460297 16.0 131.468796 35.0 131.476303 48.0 131.4841 36.0 131.494003 14.0 131.500305 24.0 131.506393 19.0 131.528702 14.0 131.554993 16.0 131.6306 11.0 132.914505 12.0 134.281998 13.0 146.122406 11.0 147.937698 14.0 159.414902 14.0 160.686203 14.0 163.039993 173.0 175.024902 999.0 188.485001 12.0 188.7099 15.0 195.066406 130.0 195.102203 38.0 202.396103 18.0 207.142303 15.0 236.804993 16.0 238.482498 14.0 253.811005 14.0 256.240387 13.0 284.085602 13.0 288.124695 19.0 292.155701 24.0 317.43399 15.0 317.567108 13.0 339.071991 225.0 353.086792 32.0 363.286591 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336286 PEPMASS=135.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 46.042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_17_T10_NEG:scan:4005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336286 SCANS=14747 58.004501 93.0 58.004902 180.0 58.005299 268.0 58.005699 249.0 58.0061 154.0 59.0121 113.0 59.012501 318.0 59.012901 538.0 59.013302 680.0 59.013802 516.0 59.014198 296.0 59.014599 91.0 71.012299 237.0 71.012802 427.0 71.013397 589.0 71.014 493.0 71.014503 296.0 71.015099 114.0 72.991997 176.0 72.992599 267.0 72.993103 255.0 72.993698 161.0 73.028603 117.0 73.029198 144.0 73.0298 107.0 85.027702 107.0 85.028397 209.0 85.029198 312.0 85.0299 290.0 85.030701 180.0 89.022202 129.0 89.023003 301.0 89.023804 487.0 89.024597 535.0 89.025398 367.0 89.026199 193.0 91.037697 198.0 91.038498 513.0 91.039299 851.0 91.040199 999.0 91.041 713.0 91.041801 390.0 91.042603 122.0 92.0243 165.0 92.0252 237.0 92.026001 206.0 92.026802 124.0 135.029694 103.0 135.031204 138.0 135.0327 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336287 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 201.03 Da; putative annotation: N/A; putative formula: C6H8N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336287 SCANS=14748 59.012299 375.0 59.876202 65.0 66.118599 55.0 71.012199 305.0 72.015602 164.0 73.027603 88.0 75.007004 111.0 78.957497 487.0 80.001801 57.0 82.316101 67.0 89.022797 586.0 90.026199 164.0 92.926201 119.0 96.958702 643.0 96.967903 360.0 97.028099 90.0 101.022797 426.0 102.026299 172.0 105.017502 108.0 113.022903 308.0 114.026299 128.0 119.033501 183.0 124.005997 166.0 130.017807 92.0 131.032501 69.0 140.589798 62.0 143.033997 108.0 143.729401 61.0 161.044296 310.0 162.047897 232.0 165.040802 82.0 179.054703 457.0 180.058807 344.0 217.6474 69.0 220.1745 68.0 221.066498 162.0 222.069397 360.0 238.807098 85.0 238.880402 114.0 254.856293 107.0 260.872498 999.0 268.957397 87.0 281.962402 72.0 310.951202 83.0 342.114014 419.0 361.866699 92.0 362.826294 95.0 380.086792 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336288 PEPMASS=736.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 557.8918 Da; putative annotation: N/A; putative formula: C17H18O5S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:6562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336288 SCANS=14749 53.603901 158.0 53.6106 171.0 55.017601 178.0 55.638699 161.0 56.375401 163.0 57.633099 158.0 58.080299 148.0 59.0126 999.0 70.266701 169.0 71.012604 854.0 73.028198 473.0 78.957802 366.0 83.012604 520.0 84.549698 161.0 84.714699 160.0 85.028198 606.0 86.593803 151.0 89.023201 549.0 95.012604 162.0 97.028198 353.0 97.064499 256.0 101.023201 717.0 112.039299 202.0 113.023102 456.0 114.034698 164.0 115.919601 319.0 116.927101 331.0 121.553596 167.0 142.0495 458.0 153.035706 156.0 154.0495 395.0 161.044098 293.0 189.325897 163.0 205.070297 914.0 212.578903 169.0 218.111694 217.0 218.123093 358.0 233.185699 206.0 255.231201 267.0 263.138489 201.0 283.262909 228.0 284.596893 318.0 292.093597 179.0 319.586395 177.0 359.786804 173.0 498.437805 208.0 510.181702 345.0 570.205872 186.0 590.509583 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336289 PEPMASS=959.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 98.3101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DG3-1-2:scan:3495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336289 SCANS=14750 137.467804 20.0 138.179993 18.0 152.996094 21.0 163.599304 18.0 182.756393 18.0 207.004196 23.0 241.012405 81.0 250.7155 17.0 268.681885 17.0 281.248993 172.0 282.252014 29.0 287.066315 18.0 299.312103 22.0 303.436188 66.0 311.167786 33.0 339.200287 21.0 348.739502 18.0 357.249115 19.0 417.24231 68.0 535.072021 24.0 579.294617 68.0 689.548889 22.0 712.980713 22.0 861.55127 999.0 886.43042 19.0 891.588318 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336290 PEPMASS=278.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 117.0588 Da; putative annotation: N/A; putative formula: C8H7N)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336290 SCANS=14751 59.013302 89.0 71.013397 126.0 73.029099 94.0 83.013603 44.0 85.029297 101.0 89.0242 28.0 99.008698 41.0 101.024498 446.0 113.025002 108.0 116.051102 999.0 143.035599 13.0 159.030594 26.0 161.046295 123.0 186.0569 70.0 188.072601 13.0 200.072693 33.0 278.104614 237.0 278.160309 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336291 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336291 SCANS=14752 59.012798 270.0 59.845299 31.0 71.012802 181.0 72.992104 286.0 73.028397 85.0 77.069 33.0 77.119003 29.0 78.5214 32.0 81.9142 28.0 82.7957 29.0 83.740303 33.0 84.505699 35.0 85.028397 63.0 89.0233 312.0 101.0233 369.0 103.002502 115.0 113.023399 400.0 127.361 40.0 131.033905 88.0 132.755707 39.0 133.013199 268.0 139.509598 31.0 139.969894 36.0 143.033905 71.0 145.013 34.0 149.0448 59.0 155.010193 35.0 155.033798 34.0 163.023895 571.0 173.044907 111.0 175.023407 46.0 188.846405 38.0 193.034607 999.0 197.070602 38.0 197.4384 31.0 202.302795 44.0 215.115494 34.0 223.044693 45.0 263.034607 40.0 265.031006 44.0 265.054413 35.0 283.04071 123.0 283.066803 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336292 PEPMASS=415.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 266.1001 Da; putative annotation: N/A; putative formula: C10H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336292 SCANS=14753 51.003799 98.0 51.591999 93.0 54.434898 99.0 59.012402 680.0 59.936001 117.0 61.702702 91.0 63.7472 102.0 71.012398 526.0 72.9916 293.0 78.957497 102.0 85.027901 230.0 89.023102 269.0 113.022903 204.0 123.242699 127.0 131.0336 181.0 151.059998 999.0 170.569595 117.0 264.235901 109.0 283.103394 700.0 415.143585 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336293 PEPMASS=280.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336293 SCANS=14754 52.4622 28.0 54.820099 29.0 69.907501 31.0 71.018204 39.0 71.0215 57.0 79.9561 50.0 80.963898 202.0 81.033203 89.0 94.028198 77.0 121.990097 37.0 123.043701 78.0 131.215805 32.0 134.059692 55.0 136.0392 141.0 149.046997 117.0 150.0914 191.0 165.042206 90.0 192.102097 999.0 192.119003 71.0 198.074005 54.0 236.092499 151.0 280.049896 114.0 280.087891 37.0 280.12149 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336294 PEPMASS=571.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 392.181 Da; putative annotation: N/A; putative formula: C25H28O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336294 SCANS=14755 57.0429 480.0 59.016201 434.0 59.026901 108.0 71.017601 386.0 73.031502 301.0 85.029198 195.0 89.022697 399.0 101.023598 567.0 113.025497 748.0 119.036201 462.0 139.076202 333.0 140.996994 251.0 143.034698 675.0 145.0224 255.0 161.038193 269.0 161.047394 940.0 164.028397 181.0 185.082306 288.0 185.131302 480.0 186.109604 481.0 203.146194 201.0 217.118393 520.0 251.119095 894.0 383.229614 276.0 409.185089 999.0 427.205688 146.0 469.208313 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336295 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336295 SCANS=14756 53.005901 115.0 57.0336 127.0 59.012901 793.0 69.0336 196.0 71.012802 786.0 72.991898 845.0 73.028397 586.0 75.007797 492.0 81.502899 105.0 83.013 255.0 83.049103 153.0 85.028297 860.0 87.007797 718.0 89.023499 201.0 95.049301 351.0 97.028702 707.0 97.064697 123.0 99.007698 273.0 99.044502 291.0 101.023399 773.0 109.028503 209.0 110.025002 135.0 111.044403 211.0 113.023598 495.0 115.002899 127.0 115.039101 373.0 123.044601 225.0 127.039597 278.0 129.056305 133.0 131.034302 168.0 135.042892 117.0 137.060806 116.0 139.039795 244.0 157.049896 170.0 159.028793 160.0 163.060699 654.0 167.034302 158.0 185.044693 222.0 201.075699 168.0 220.938004 453.0 249.090103 147.0 249.123993 141.0 266.664795 115.0 275.115814 125.0 288.006195 129.0 293.086487 999.0 293.119507 842.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336296 PEPMASS=376.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 182.1665 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336296 SCANS=14757 55.017799 24.0 57.033401 22.0 58.004902 24.0 59.012901 611.0 59.016102 13.0 69.0336 21.0 71.013 377.0 72.044601 21.0 72.992302 75.0 73.028702 80.0 81.0336 17.0 83.0131 30.0 84.021004 14.0 84.044502 12.0 85.023697 13.0 85.028801 241.0 89.023804 258.0 97.0289 17.0 98.0606 43.0 101.024002 189.0 102.0271 15.0 102.055801 14.0 109.029099 63.0 114.055496 49.0 116.071503 18.0 119.034897 19.0 132.066605 11.0 140.071396 107.0 176.092102 19.0 181.159393 15.0 183.175095 27.0 184.178802 26.0 194.103104 391.0 199.170197 819.0 212.201797 999.0 213.185898 23.0 236.202393 34.0 248.201797 14.0 254.212204 57.0 256.192413 12.0 266.212799 29.0 268.227386 15.0 270.244385 21.0 280.227814 13.0 284.2229 19.0 298.238495 101.0 358.260315 44.0 376.271606 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336297 PEPMASS=583.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 242.0191 Da; putative annotation: N/A; putative formula: C6H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336297 SCANS=14758 71.012398 217.0 84.830704 64.0 87.007202 184.0 89.023003 635.0 99.0439 215.0 101.023003 396.0 111.051804 85.0 113.023499 117.0 119.033699 224.0 143.033203 102.0 179.055603 193.0 182.999207 98.0 248.867599 83.0 341.108704 999.0 427.654785 88.0 480.130096 92.0 485.149811 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336298 PEPMASS=200.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 90.103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B1_Hilic_neg:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336298 SCANS=14759 61.987202 665.0 65.9944 95.0 65.997803 57.0 69.033203 174.0 70.028702 117.0 72.990898 40.0 83.023598 64.0 84.006401 21.0 84.044403 85.0 86.062401 194.0 89.031303 66.0 102.059097 165.0 110.032402 244.0 116.078102 125.0 119.024399 25.0 128.1064 316.0 130.085403 106.0 131.0271 53.0 140.107101 276.0 152.0392 258.0 156.138794 999.0 182.042404 157.0 182.111603 267.0 182.125198 63.0 200.130295 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336299 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 146.0215 Da; putative annotation: N/A; putative formula: C5H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336299 SCANS=14760 57.033901 17.0 59.013199 31.0 67.018402 10.0 69.033798 12.0 71.013199 26.0 83.013496 64.0 85.029099 104.0 87.008598 27.0 93.034401 94.0 111.044899 20.0 113.024399 149.0 119.050301 18.0 157.014206 206.0 157.050003 12.0 159.0298 30.0 163.0401 53.0 173.045303 60.0 191.056107 999.0 277.129089 15.0 337.092987 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336300 PEPMASS=527.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 104.0261 Da; putative annotation: Benzoic acid; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336300 SCANS=14761 59.0131 11.0 68.997597 19.0 71.013298 17.0 81.034203 82.0 83.049896 470.0 87.008301 12.0 93.034401 53.0 107.050499 15.0 109.029503 142.0 111.044998 35.0 121.029503 999.0 123.045197 215.0 137.024506 223.0 145.029404 12.0 155.035202 222.0 159.0457 12.0 172.053299 20.0 175.040405 11.0 187.0401 16.0 187.076401 152.0 189.055206 34.0 199.040207 17.0 200.047806 17.0 201.091995 12.0 204.043396 20.0 213.0914 13.0 215.071899 26.0 227.035294 21.0 228.043198 12.0 229.086395 34.0 231.066498 22.0 257.082214 144.0 405.118805 200.0 483.167206 88.0 527.159912 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336301 PEPMASS=855.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 676.3466 Da; putative annotation: Apobioside; putative formula: C36H52O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_7:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336301 SCANS=14762 55.017601 48.0 59.012501 473.0 71.012398 860.0 73.028099 229.0 78.554802 49.0 83.012199 103.0 85.028297 301.0 87.007202 53.0 89.023003 624.0 99.0075 140.0 101.023201 999.0 111.0438 90.0 112.984703 78.0 113.023201 575.0 119.033699 189.0 131.033295 58.0 143.033707 77.0 161.044495 395.0 179.055099 68.0 324.867096 52.0 531.295776 148.0 818.269226 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336302 PEPMASS=723.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 544.1661 Da; putative annotation: 9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl hexopyranoside; putative formula: C27H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336302 SCANS=14763 52.317501 148.0 54.032902 116.0 58.9217 122.0 59.0135 333.0 71.013702 812.0 73.028999 158.0 78.692802 121.0 85.028999 161.0 87.692497 152.0 89.0243 288.0 97.029297 239.0 97.689301 134.0 101.024399 635.0 113.023697 216.0 117.9786 137.0 119.033897 159.0 133.587601 123.0 161.045502 999.0 179.056 372.0 331.715607 160.0 383.117188 388.0 455.768188 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336303 PEPMASS=337.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of D-Galacturonic acid (delta mass: 144.0446 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:3688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336303 SCANS=14764 59.012901 164.0 59.013302 192.0 59.013802 166.0 71.012299 250.0 71.012901 458.0 71.013496 615.0 71.014 485.0 71.014603 281.0 72.991402 224.0 72.991997 437.0 72.992599 637.0 72.993202 561.0 72.993797 332.0 85.028503 192.0 85.029198 388.0 85.029999 319.0 85.030701 152.0 87.0084 133.0 96.958801 151.0 96.959702 195.0 96.960602 177.0 101.022797 157.0 101.023697 319.0 101.024696 328.0 101.025597 198.0 111.016899 214.0 111.018097 535.0 111.019203 886.0 111.020302 999.0 111.0214 691.0 111.022499 366.0 113.021698 170.0 113.022903 353.0 113.024002 535.0 113.0252 505.0 113.026299 320.0 113.027397 147.0 114.027702 157.0 114.0289 135.0 155.007095 139.0 155.009003 205.0 155.010803 217.0 155.012604 170.0 193.031204 152.0 193.033707 336.0 193.036301 362.0 193.038803 232.0 194.037201 190.0 194.039795 219.0 194.042404 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336304 PEPMASS=762.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 601.3621 Da; putative annotation: N/A; putative formula: C27H51N7O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336304 SCANS=14765 58.004601 33.0 59.009899 24.0 59.012501 307.0 71.008904 27.0 71.012497 429.0 73.028198 138.0 79.403397 19.0 83.0121 43.0 85.028099 180.0 89.023003 196.0 97.028 21.0 99.007401 74.0 101.023102 532.0 103.038803 81.0 106.050102 21.0 112.117897 15.0 113.023102 286.0 114.947098 16.0 119.033501 79.0 119.5364 18.0 125.023697 20.0 143.033798 65.0 147.880005 17.0 159.028702 57.0 161.044495 395.0 163.059692 71.0 218.296707 17.0 403.718903 17.0 475.276001 18.0 552.339417 18.0 570.345703 152.0 716.401917 999.0 762.437012 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336305 PEPMASS=1183.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384927-01!8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one (delta mass: 592.1944 Da; putative annotation: N/A; putative formula: C30H20N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E5_GE5_01_3127:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336305 SCANS=14766 85.028702 13.0 89.030197 10.0 268.035706 13.0 281.044708 29.0 282.053802 28.0 283.06131 48.0 292.038788 36.0 293.043213 13.0 294.057098 14.0 295.062714 23.0 296.070099 10.0 297.074402 23.0 307.062012 373.0 324.067413 11.0 325.070007 81.0 326.078094 20.0 328.060486 27.0 337.071899 61.0 355.078888 75.0 367.085602 41.0 427.105103 57.0 471.129303 32.0 591.173523 999.0 592.177979 235.0 593.174622 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336306 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 220.1101 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336306 SCANS=14767 57.033401 239.0 59.012699 784.0 71.012703 300.0 72.991997 953.0 73.028603 787.0 75.007698 377.0 83.0494 224.0 85.028503 506.0 87.0075 648.0 87.0438 212.0 97.028503 471.0 99.007896 261.0 99.044296 328.0 101.023399 305.0 107.049004 251.0 109.028999 253.0 111.043701 397.0 113.023598 301.0 121.065002 303.0 123.044197 429.0 125.023399 356.0 125.059998 229.0 127.039101 254.0 137.059998 360.0 147.079697 228.0 151.076004 289.0 153.054504 206.0 163.075897 312.0 165.055405 259.0 175.076508 340.0 175.111099 232.0 187.075195 231.0 189.091507 223.0 191.070801 223.0 191.107407 228.0 193.085999 289.0 207.1026 299.0 219.101395 285.0 219.279007 629.0 219.306305 630.0 247.134796 293.0 249.112701 274.0 275.127686 312.0 279.12381 210.0 303.144012 226.0 337.128113 332.0 367.135986 228.0 395.133392 283.0 413.141388 999.0 413.189514 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336307 PEPMASS=235.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336307 SCANS=14768 57.035599 44.0 59.014801 556.0 71.015198 390.0 73.030098 198.0 85.029099 107.0 101.025703 291.0 101.060699 999.0 175.074005 77.0 234.992905 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336308 PEPMASS=1039.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 616.1627 Da; putative annotation: N/A; putative formula: C31H28N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336308 SCANS=14769 81.034103 21.0 83.013397 19.0 83.049896 102.0 85.029198 140.0 93.034599 30.0 99.008904 21.0 101.0243 34.0 109.029602 70.0 111.044899 83.0 113.024597 20.0 121.029297 48.0 123.045197 184.0 129.019394 999.0 137.024307 49.0 147.030197 20.0 155.035004 93.0 157.948196 11.0 161.0457 53.0 172.620193 10.0 191.019897 464.0 220.4552 10.0 260.480804 11.0 273.098694 16.0 285.098785 15.0 317.087402 21.0 366.820709 11.0 369.5867 10.0 423.1297 256.0 597.816101 12.0 757.09967 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336309 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 205.0585 Da; putative annotation: N/A; putative formula: C7H11NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_D3:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336309 SCANS=14770 55.223099 221.0 59.0131 592.0 71.013298 273.0 75.135002 207.0 85.0289 261.0 85.478798 257.0 89.024101 966.0 107.179398 241.0 113.024399 339.0 113.319801 248.0 119.035202 434.0 179.056503 723.0 194.269501 260.0 201.625107 253.0 259.417511 268.0 341.109589 999.0 348.511505 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336310 PEPMASS=253.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 74.0635 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336310 SCANS=14771 59.012798 423.0 66.033798 187.0 71.012802 366.0 73.028397 160.0 83.213402 84.0 85.028099 111.0 88.039398 476.0 89.023399 488.0 89.042702 132.0 91.038803 90.0 97.003304 700.0 101.023399 396.0 113.023003 258.0 119.034103 144.0 124.038902 111.0 125.034302 264.0 139.049393 95.0 146.044006 126.0 155.045303 245.0 161.044098 240.0 191.034103 211.0 191.117996 999.0 207.086807 299.0 209.097504 267.0 209.128799 98.0 210.051895 177.0 222.586899 104.0 240.494995 83.0 253.089294 847.0 253.118698 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336311 PEPMASS=394.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 201.1186 Da; putative annotation: N/A; putative formula: C10H19NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336311 SCANS=14772 57.033699 34.0 59.013 190.0 71.013199 134.0 72.9925 98.0 73.028801 47.0 75.008202 66.0 76.022003 957.0 79.956902 27.0 85.029099 458.0 87.0084 35.0 89.024101 53.0 95.013496 171.0 96.960197 10.0 99.008499 115.0 101.024101 53.0 103.003502 98.0 113.024399 999.0 114.028 31.0 115.0037 23.0 117.019402 37.0 121.029602 36.0 124.007401 76.0 129.019501 41.0 131.035095 58.0 133.014496 13.0 141.092102 169.0 146.938599 11.0 157.014496 23.0 163.025299 12.0 175.024796 185.0 190.928802 11.0 193.0354 435.0 218.121994 162.0 225.052597 25.0 248.097 11.0 253.047302 23.0 317.123199 54.0 393.206787 35.0 394.153687 82.0 394.195892 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336312 PEPMASS=437.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 258.0743 Da; putative annotation: N/A; putative formula: C14H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336312 SCANS=14773 51.933498 242.0 55.017502 264.0 59.0126 703.0 71.012604 999.0 72.621498 241.0 72.895699 243.0 84.744301 270.0 85.028198 338.0 88.733101 258.0 89.023003 534.0 95.049103 301.0 101.023201 573.0 119.032898 270.0 137.059494 617.0 181.049606 314.0 201.709793 238.0 225.039597 406.0 257.067413 405.0 361.113007 442.0 383.393799 259.0 405.106201 267.0 437.128113 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336313 PEPMASS=233.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336313 SCANS=14774 51.945801 25.0 62.3885 24.0 67.308098 27.0 72.008904 45.0 74.138901 28.0 79.237701 27.0 128.669601 32.0 131.090302 34.0 144.045395 320.0 156.752701 30.0 159.031601 67.0 160.040405 202.0 162.056107 35.0 172.039902 211.0 188.035507 172.0 189.066895 999.0 190.050903 723.0 216.029907 559.0 232.975693 36.0 233.056107 164.0 233.154602 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336314 PEPMASS=555.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 358.1241 Da; putative annotation: N/A; putative formula: C20H22O4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F5_Cucumber:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336314 SCANS=14775 59.0131 15.0 71.012901 63.0 75.008301 11.0 92.683403 10.0 94.980797 47.0 94.994904 999.0 101.0242 22.0 111.009399 14.0 113.024498 22.0 121.029198 72.0 123.008202 65.0 123.7033 11.0 135.045898 11.0 137.024902 114.0 138.031601 77.0 139.004105 14.0 150.031601 63.0 153.055695 129.0 165.018295 212.0 165.056305 144.0 166.026398 13.0 166.998596 62.0 167.072296 50.0 180.043106 502.0 181.014008 87.0 181.051193 19.0 182.022903 202.0 183.028305 75.0 192.041397 11.0 193.8564 11.0 195.065201 357.0 196.037994 51.0 197.0466 491.0 209.081299 55.0 211.0625 22.0 213.077896 24.0 245.704697 11.0 326.066895 59.0 327.074493 14.0 341.086487 367.0 415.208496 11.0 459.187714 17.0 555.168579 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336315 PEPMASS=548.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 387.263 Da; putative annotation: N/A; putative formula: C21H41NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336315 SCANS=14776 51.920101 41.0 59.009998 49.0 59.012402 676.0 64.755302 47.0 68.277603 44.0 71.012497 999.0 73.028 276.0 83.012398 69.0 85.028 248.0 87.007301 77.0 89.023003 657.0 98.023499 132.0 99.007202 183.0 101.023003 973.0 113.023102 618.0 119.033501 297.0 135.314499 48.0 143.033493 141.0 159.029099 118.0 161.044693 946.0 179.056305 108.0 223.205505 95.0 234.098099 253.0 253.217606 99.0 288.224609 53.0 296.260895 109.0 322.240204 86.0 340.25061 135.0 392.01239 53.0 458.315002 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336316 PEPMASS=210.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336316 SCANS=14777 58.202099 12.0 65.911598 12.0 69.551399 11.0 75.143898 13.0 80.9636 14.0 91.798401 38.0 93.032997 30.0 94.036598 34.0 95.974701 15.0 96.958702 15.0 98.848503 13.0 102.242996 11.0 102.266998 12.0 104.049202 375.0 108.043999 22.0 109.015503 14.0 120.043999 39.0 121.028 38.0 122.031403 56.0 123.043701 133.0 130.085999 31.0 137.022995 14.0 138.026505 35.0 145.681107 13.0 148.039093 751.0 149.042801 20.0 151.025894 26.0 164.796997 12.0 165.018799 19.0 165.997696 16.0 166.021698 107.0 166.049896 999.0 166.085999 70.0 167.034302 49.0 167.053406 51.0 210.0401 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336317 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 278.0641 Da; putative annotation: N/A; putative formula: C5H11N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336317 SCANS=14778 50.279099 112.0 57.0336 213.0 59.012798 574.0 71.012802 399.0 72.992104 253.0 73.028503 348.0 75.007698 264.0 81.197601 110.0 83.012604 244.0 85.028603 709.0 87.007401 353.0 89.023201 436.0 96.959 142.0 97.028 136.0 99.007599 176.0 101.023598 598.0 113.023102 468.0 115.038902 164.0 129.018097 503.0 131.033798 161.0 162.837097 130.0 163.059998 241.0 177.039597 336.0 191.571503 106.0 219.050003 254.0 220.8069 431.0 220.832901 251.0 279.44809 126.0 303.137909 119.0 317.933411 107.0 344.8396 126.0 351.375488 124.0 441.119385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336318 PEPMASS=311.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N,N,N?,N?-Tetrakis(2-hydroxypropyl)ethylenediamine (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A9_280:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336318 SCANS=14779 57.033798 29.0 82.065697 35.0 96.081497 20.0 114.0923 105.0 130.087204 52.0 132.102905 111.0 140.108307 28.0 158.118393 202.0 255.208298 22.0 273.218292 169.0 291.22879 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336319 PEPMASS=689.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 162.0312 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run202:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336319 SCANS=14780 81.033997 17.0 83.049896 238.0 93.034401 50.0 109.029503 83.0 111.045197 148.0 121.029503 231.0 123.045303 62.0 129.055801 39.0 133.029404 67.0 135.045303 63.0 137.024506 87.0 155.022995 13.0 155.035095 199.0 161.024597 645.0 179.035004 71.0 267.066406 13.0 305.066711 20.0 405.118988 57.0 411.109009 68.0 427.104889 58.0 429.119202 91.0 523.160278 12.0 527.155823 135.0 533.145081 33.0 551.156677 222.0 567.150513 56.0 671.168213 14.0 689.187683 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336320 PEPMASS=542.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 236.1364 Da; putative annotation: N/A; putative formula: C6H12N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:3977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336320 SCANS=14781 128.029907 45.0 143.048492 32.0 160.007294 34.0 210.095505 116.0 254.081207 383.0 272.093811 418.0 306.076996 999.0 346.717285 149.0 542.20697 62.0 542.221497 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336321 PEPMASS=409.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 230.1499 Da; putative annotation: N/A; putative formula: C16H22O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:6373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336321 SCANS=14782 59.012402 999.0 59.015701 63.0 62.132301 35.0 62.356201 35.0 71.012299 230.0 71.645401 35.0 73.028099 83.0 73.039398 85.0 74.005501 57.0 74.023201 79.0 78.957298 73.0 85.027802 67.0 89.022598 187.0 90.370598 37.0 94.624397 36.0 99.007401 55.0 101.022797 348.0 113.022598 204.0 116.926598 43.0 119.033501 62.0 143.033005 50.0 152.994293 107.0 161.044098 246.0 164.069901 265.0 170.027206 75.0 176.987793 59.0 180.900208 36.0 187.005707 101.0 198.938202 73.0 207.911606 41.0 217.002197 75.0 222.964096 84.0 241.071503 87.0 243.090897 80.0 255.087097 58.0 267.930511 55.0 268.049408 137.0 277.819397 38.0 285.941498 62.0 328.070312 58.0 349.183899 336.0 409.150208 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336322 PEPMASS=470.852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 295.8275 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:9014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336322 SCANS=14783 57.033001 47.0 59.012402 544.0 60.015701 42.0 71.012299 164.0 72.991402 28.0 73.027702 22.0 75.007202 92.0 82.944298 22.0 85.027901 468.0 87.007103 38.0 89.022697 30.0 95.0121 169.0 99.007103 160.0 103.002098 83.0 110.939301 536.0 112.936302 266.0 113.022697 999.0 115.001801 36.0 116.905403 71.0 117.017403 47.0 118.902702 61.0 126.9338 73.0 128.931198 35.0 129.017502 41.0 140.904999 35.0 141.015106 717.0 142.018402 226.0 142.902405 36.0 143.019608 150.0 143.031998 20.0 152.994202 31.0 157.011902 21.0 171.100906 16.0 175.022903 235.0 176.881699 31.0 178.879395 63.0 220.872101 118.0 222.868805 225.0 223.018295 37.0 224.021805 17.0 224.062805 15.0 225.023407 22.0 225.109406 16.0 258.846985 63.0 306.024414 17.0 307.026794 18.0 389.214386 23.0 432.877991 18.0 434.878204 69.0 470.853485 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336323 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:9078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336323 SCANS=14784 53.5327 13.0 55.017899 38.0 57.033699 35.0 58.004902 18.0 59.012798 999.0 59.014 27.0 60.764 14.0 61.987301 32.0 65.328102 14.0 71.012802 521.0 71.014397 18.0 72.992203 121.0 73.028702 18.0 75.007698 28.0 81.099503 18.0 82.009697 15.0 83.013 19.0 85.028503 122.0 87.007698 139.0 88.987099 23.0 89.0233 91.0 89.776703 17.0 95.012802 30.0 96.959099 20.0 97.028503 18.0 100.003197 22.0 101.023499 64.0 102.323196 14.0 113.023499 60.0 117.018402 13.0 119.033897 15.0 143.114304 14.0 151.616501 13.0 165.977997 15.0 193.921906 17.0 199.507401 16.0 203.7379 17.0 238.4095 17.0 245.901794 14.0 253.470901 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336324 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Grevillic acid (delta mass: 226.121 Da; putative annotation: N/A; putative formula: C13H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336324 SCANS=14785 50.626701 25.0 50.877201 22.0 51.2043 25.0 67.642799 26.0 75.753098 23.0 78.958199 76.0 80.114799 26.0 98.522697 26.0 99.4897 26.0 105.707802 23.0 116.927696 62.0 124.640999 25.0 132.085602 25.0 134.036697 156.0 135.044296 361.0 143.084396 26.0 158.767807 27.0 178.026703 507.0 179.034607 999.0 188.756607 30.0 194.281296 24.0 200.057907 26.0 216.808807 32.0 216.821594 47.0 219.901901 30.0 221.319305 27.0 303.506409 58.0 314.217987 26.0 317.176697 124.0 361.165802 51.0 375.241699 34.0 405.157288 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336325 PEPMASS=391.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 48.0799 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:6796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336325 SCANS=14786 109.031502 30.0 121.028503 71.0 123.046501 29.0 132.024597 49.0 134.033005 24.0 135.042404 28.0 136.052307 111.0 149.022598 141.0 150.031693 277.0 151.039093 37.0 155.079193 30.0 162.839096 21.0 164.047607 31.0 164.075302 62.0 165.054901 104.0 168.108795 42.0 171.104904 43.0 180.055405 22.0 185.1642 55.0 186.123901 28.0 195.064697 173.0 209.077194 23.0 213.084595 27.0 223.130997 36.0 225.133194 158.0 227.074905 24.0 229.154297 31.0 233.162994 50.0 257.079987 20.0 259.157288 52.0 269.085205 97.0 277.149292 20.0 283.087708 120.0 283.099915 27.0 283.114288 27.0 284.100494 41.0 290.179596 21.0 301.184906 158.0 311.091888 197.0 311.114105 32.0 311.169495 21.0 325.135986 55.0 331.11969 22.0 343.119293 999.0 347.212585 57.0 355.166504 31.0 391.107208 48.0 391.132996 88.0 391.157715 68.0 391.196503 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336326 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 60.0354 Da; putative annotation: N/A; putative formula: C6H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_62:scan:25639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336326 SCANS=14787 173.228897 77.0 182.0448 169.0 192.108795 999.0 206.940399 77.0 207.9245 108.0 233.050003 968.0 269.144104 530.0 276.167908 500.0 277.084991 907.0 293.13089 615.0 295.087585 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336327 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B9:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336327 SCANS=14788 50.433102 360.0 57.582298 389.0 59.0131 999.0 60.335098 383.0 70.096397 424.0 71.013496 728.0 89.0242 824.0 90.260399 395.0 90.326599 456.0 91.0868 502.0 107.879402 376.0 113.024696 609.0 119.034698 558.0 138.549805 485.0 179.567703 548.0 222.564896 453.0 312.795685 513.0 388.938995 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336328 PEPMASS=391.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 210.0899 Da; putative annotation: N/A; putative formula: C12H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336328 SCANS=14789 59.013699 559.0 61.867802 24.0 71.013901 291.0 73.029701 44.0 79.957397 33.0 80.6306 24.0 80.965302 59.0 85.029602 50.0 87.008797 26.0 89.024498 568.0 96.960197 999.0 97.931503 24.0 98.939301 25.0 99.926102 43.0 101.024498 108.0 103.040199 82.0 103.920303 78.0 107.803802 26.0 112.225098 26.0 113.024399 25.0 113.9263 50.0 115.040497 27.0 115.921097 32.0 116.928596 165.0 116.9562 28.0 119.035004 84.0 123.946602 28.0 125.024902 25.0 127.040199 72.0 128.035599 144.0 130.087204 30.0 132.282898 25.0 133.815796 25.0 138.056305 96.0 142.875198 30.0 145.051102 104.0 153.413101 25.0 155.151901 27.0 163.0616 244.0 163.076797 88.0 164.071793 53.0 181.087204 167.0 215.958801 24.0 218.909607 81.0 275.10379 30.0 276.857208 30.0 293.114685 70.0 344.997192 51.0 345.155304 63.0 391.161407 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336329 PEPMASS=467.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 272.0892 Da; putative annotation: N/A; putative formula: C12H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336329 SCANS=14790 59.012901 21.0 68.997704 157.0 79.956902 29.0 93.034401 36.0 95.013702 44.0 96.959999 234.0 109.029602 40.0 110.000999 20.0 121.029503 41.0 123.008904 131.0 125.024498 128.0 137.024307 149.0 138.032303 405.0 139.040207 44.0 149.024002 64.0 151.039795 24.0 153.019699 99.0 153.055801 407.0 161.0242 61.0 162.031601 24.0 163.003403 48.0 165.019394 999.0 166.026993 42.0 168.042801 478.0 175.003601 164.0 176.011398 310.0 177.019196 128.0 177.055099 28.0 178.0271 128.0 178.998306 23.0 179.034607 78.0 180.042892 675.0 181.050995 29.0 191.034698 146.0 192.042801 448.0 193.014206 473.0 193.050201 95.0 194.022507 23.0 195.066193 660.0 207.066101 440.0 208.037796 373.0 209.045395 31.0 223.061203 833.0 243.087006 93.0 345.097687 51.0 377.12381 222.0 437.148987 21.0 462.704315 20.0 467.100006 66.0 467.155701 726.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336330 PEPMASS=381.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 188.0776 Da; putative annotation: N/A; putative formula: C11H12N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336330 SCANS=14791 81.033096 23.0 83.048698 23.0 85.028 80.0 109.028099 11.0 127.038803 50.0 133.028198 68.0 134.036102 333.0 137.0233 19.0 149.059692 80.0 155.033905 38.0 160.015701 21.0 161.023193 11.0 173.0448 12.0 175.0392 28.0 177.018402 55.0 178.026398 72.0 192.041901 27.0 193.050003 999.0 207.065704 134.0 235.060898 17.0 349.092712 16.0 366.09671 14.0 381.117798 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336331 PEPMASS=595.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.368 Da; putative annotation: N/A; putative formula: C28H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096888_n:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336331 SCANS=14792 55.721802 361.0 59.012299 999.0 63.083302 380.0 70.040802 340.0 71.012398 487.0 72.991501 490.0 78.958 426.0 89.022598 570.0 101.023003 597.0 131.862396 449.0 252.031403 396.0 295.227997 463.0 306.966095 380.0 317.792389 436.0 380.050415 448.0 401.509399 433.0 433.368988 534.0 501.190796 466.0 587.866516 500.0 595.424072 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336332 PEPMASS=576.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 397.3203 Da; putative annotation: N/A; putative formula: C24H47NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:2326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336332 SCANS=14793 51.053501 207.0 53.966702 200.0 59.012299 851.0 71.012299 718.0 78.0383 321.0 89.023003 999.0 94.904602 259.0 101.023201 390.0 114.452797 254.0 119.033501 256.0 157.487503 248.0 159.819397 290.0 221.085999 218.0 281.284088 433.0 326.400391 271.0 352.322296 781.0 396.309601 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336333 PEPMASS=559.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 136.0161 Da; putative annotation: N/A; putative formula: C7H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52RM_BESC-56-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run797:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336333 SCANS=14794 83.050201 122.0 93.034599 79.0 95.050301 22.0 101.024498 15.0 109.029602 115.0 111.045197 277.0 112.985703 200.0 113.024498 19.0 121.029602 58.0 122.037399 24.0 123.045197 646.0 124.0485 16.0 137.024506 999.0 138.027802 172.0 139.029099 52.0 139.040298 14.0 155.035095 289.0 161.045593 51.0 173.045593 22.0 187.076401 22.0 202.078796 134.0 202.101196 14.0 213.055801 96.0 231.066498 36.0 249.076996 21.0 281.066711 16.0 285.098114 82.0 293.066803 64.0 299.077606 35.0 317.088104 29.0 353.233612 20.0 405.118896 126.0 421.114502 23.0 422.117096 16.0 423.129089 215.0 449.108887 31.0 455.11969 26.0 517.171814 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336334 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 30.0472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B10:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336334 SCANS=14795 59.013199 195.0 71.013298 58.0 83.049698 94.0 95.049797 86.0 97.029297 96.0 109.029404 108.0 109.065903 126.0 111.045898 68.0 115.040001 87.0 123.081703 90.0 160.463501 60.0 161.780304 58.0 163.112503 479.0 165.019394 175.0 167.845306 67.0 180.042603 603.0 180.055206 61.0 181.123199 773.0 195.030502 133.0 195.066299 658.0 207.103302 262.0 210.052902 395.0 212.496796 63.0 225.0401 79.0 225.077301 186.0 225.113403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336335 PEPMASS=298.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 86.0483 Da; putative annotation: N/A; putative formula: C3H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336335 SCANS=14796 50.422199 19.0 58.0284 28.0 64.754303 22.0 75.798103 18.0 77.433899 20.0 79.951103 44.0 79.955902 999.0 80.963699 672.0 84.124298 20.0 96.958603 168.0 109.182098 23.0 112.098602 21.0 132.044601 124.0 146.060104 43.0 147.063797 89.0 158.060104 417.0 159.063599 83.0 175.0867 22.0 175.504898 24.0 212.001602 209.0 218.081696 98.0 218.100998 292.0 238.017395 70.0 255.0439 28.0 298.055603 270.0 298.138397 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336336 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336336 SCANS=14797 59.0126 999.0 64.381104 178.0 66.459602 130.0 71.012497 398.0 71.219902 233.0 72.460297 139.0 77.430199 138.0 77.934502 119.0 79.799202 128.0 79.9561 319.0 80.963898 307.0 85.028503 334.0 89.023201 287.0 92.920998 159.0 94.028702 394.0 96.9589 182.0 100.023003 135.0 101.023399 340.0 136.038498 376.0 166.050293 699.0 281.033508 393.0 281.088806 787.0 281.248291 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336337 PEPMASS=923.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 754.2076 Da; putative annotation: N/A; putative formula: C46H34N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_GA8_01_8205:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336337 SCANS=14798 107.013397 24.0 111.006203 12.0 123.0084 269.0 124.015503 34.0 125.024597 182.0 131.050903 12.0 139.003204 35.0 141.018295 95.0 145.065598 18.0 147.044998 238.0 151.003296 309.0 153.019394 18.0 161.060699 273.0 167.035095 14.0 168.005402 44.0 169.014206 575.0 189.056 73.0 211.024597 102.0 253.034103 45.0 313.058014 111.0 401.088196 26.0 461.109985 999.0 462.111511 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336338 PEPMASS=559.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 398.2301 Da; putative annotation: N/A; putative formula: C21H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336338 SCANS=14799 55.018902 120.0 57.0345 83.0 59.014 743.0 59.016399 159.0 61.511101 74.0 63.867901 78.0 69.668701 88.0 71.010902 85.0 71.014 999.0 73.029297 316.0 83.013901 156.0 85.029503 547.0 85.4245 90.0 87.789497 88.0 91.462196 682.0 91.474602 101.0 99.008698 113.0 101.024498 738.0 103.457298 81.0 113.0243 470.0 125.987297 104.0 128.478699 112.0 131.0354 367.0 159.029205 135.0 161.0457 884.0 217.535599 109.0 230.623306 113.0 232.236496 105.0 249.706696 105.0 249.734695 117.0 275.238708 118.0 381.228699 923.0 398.401306 108.0 418.315613 105.0 470.665497 134.0 503.975494 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336339 PEPMASS=264.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 103.0629 Da; putative annotation: N/A; putative formula: C4H9NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336339 SCANS=14800 54.412102 47.0 55.0453 44.0 59.013199 175.0 64.265701 58.0 65.267502 55.0 69.122597 50.0 71.013298 612.0 72.004601 55.0 73.028999 143.0 77.762901 50.0 83.013397 87.0 85.029099 232.0 89.024399 320.0 95.013901 63.0 101.024498 999.0 102.056 340.0 113.0243 346.0 119.035004 163.0 161.0457 369.0 226.347504 72.0 264.108704 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336340 PEPMASS=725.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 384.1265 Da; putative annotation: N/A; putative formula: C12H20N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:5877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336340 SCANS=14801 51.749199 119.0 54.058998 107.0 56.315899 125.0 59.0131 217.0 71.013397 761.0 76.536003 109.0 87.008499 253.0 89.0242 616.0 93.296799 113.0 94.0103 115.0 94.123398 131.0 101.024399 485.0 113.024597 390.0 179.057205 159.0 221.064697 158.0 323.382904 126.0 327.922607 125.0 349.242004 137.0 373.238312 120.0 383.119293 320.0 435.312286 156.0 569.620178 127.0 665.212219 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336341 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 226.1208 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336341 SCANS=14802 71.014 414.0 72.993301 21.0 73.029602 43.0 80.851601 17.0 83.014297 30.0 85.029999 76.0 89.024902 307.0 95.014801 25.0 97.030197 42.0 101.0252 391.0 104.737701 18.0 113.025299 182.0 119.035599 133.0 143.034897 40.0 161.044296 296.0 163.111694 549.0 163.124695 22.0 179.054504 138.0 209.124603 18.0 221.066299 93.0 225.076904 75.0 299.213806 21.0 341.109589 118.0 387.115295 32.0 387.166412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336342 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 136.0737 Da; putative annotation: N/A; putative formula: C6H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:2614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336342 SCANS=14803 62.922298 45.0 71.014099 178.0 73.029701 67.0 74.354401 52.0 85.0298 143.0 89.451103 49.0 100.350304 47.0 101.024902 232.0 113.025002 147.0 143.035797 60.0 150.919296 57.0 153.424805 55.0 161.046494 343.0 166.893906 54.0 173.462997 65.0 173.4776 69.0 179.914398 58.0 190.577896 55.0 221.537903 50.0 249.598206 52.0 251.115799 999.0 259.460785 59.0 297.245514 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336343 PEPMASS=758.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 579.487 Da; putative annotation: N/A; putative formula: C36H61N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:8482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336343 SCANS=14804 53.7341 139.0 58.788898 158.0 58.888901 139.0 59.012501 640.0 68.373001 148.0 68.516602 139.0 71.012604 368.0 78.957603 244.0 84.034103 143.0 89.023102 202.0 96.7808 586.0 101.0233 177.0 113.022903 212.0 179.054794 238.0 188.280807 148.0 210.882599 142.0 211.772293 161.0 256.798615 167.0 492.444885 151.0 532.473389 433.0 647.178711 195.0 712.536804 999.0 752.279297 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336344 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:12483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336344 SCANS=14805 51.386902 152.0 54.5107 151.0 59.013199 934.0 60.6782 160.0 60.8951 162.0 65.012703 156.0 70.743896 152.0 71.013298 950.0 73.5299 150.0 73.918198 145.0 75.860497 144.0 83.013496 218.0 85.028999 379.0 89.024101 525.0 92.793701 158.0 97.046204 158.0 101.024399 999.0 104.447098 164.0 111.008904 199.0 112.985603 990.0 113.024498 590.0 119.034897 212.0 131.122101 177.0 155.469894 172.0 158.561005 160.0 161.0457 242.0 181.047699 160.0 209.117798 211.0 240.483307 186.0 263.656708 179.0 274.815704 174.0 425.188995 248.0 465.602386 172.0 653.41217 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336345 PEPMASS=809.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 630.4143 Da; putative annotation: N/A; putative formula: C38H54N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:5065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336345 SCANS=14806 59.012699 546.0 64.351898 167.0 71.012802 702.0 72.794098 181.0 73.028297 204.0 74.160103 160.0 77.244003 178.0 82.726601 162.0 85.028603 194.0 86.928101 187.0 89.023201 538.0 91.040398 161.0 101.023598 999.0 113.023201 468.0 119.033096 195.0 126.944801 158.0 141.291794 169.0 161.044601 283.0 182.780197 178.0 225.138107 466.0 763.4599 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336346 PEPMASS=769.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 596.1739 Da; putative annotation: N/A; putative formula: C33H32N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336346 SCANS=14807 89.0243 50.0 93.0345 174.0 99.008698 61.0 101.024399 106.0 109.029503 135.0 111.045197 999.0 113.024399 205.0 119.035103 26.0 121.029503 198.0 123.045197 349.0 125.024399 36.0 127.0401 41.0 129.055801 33.0 133.029602 17.0 137.024506 144.0 143.035004 49.0 147.045105 20.0 147.914398 17.0 147.924194 15.0 150.032196 12.0 151.0401 12.0 155.035095 605.0 159.029907 14.0 161.045593 105.0 165.055893 29.0 173.045593 82.0 173.498001 13.0 179.056305 20.0 202.078796 259.0 202.096695 14.0 202.100998 25.0 202.1073 14.0 203.056595 13.0 267.087585 17.0 305.087891 69.0 317.087494 17.0 323.098389 424.0 349.036011 13.0 411.128906 25.0 423.13089 16.0 429.140289 180.0 447.150787 301.0 461.130188 231.0 473.1297 15.0 479.140503 246.0 567.171997 234.0 585.182312 652.0 611.161804 29.0 617.171997 156.0 723.213318 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336347 PEPMASS=279.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool7_20230523070717:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336347 SCANS=14808 54.2551 48.0 59.012798 180.0 77.237297 58.0 120.995796 54.0 153.581207 52.0 173.062302 58.0 174.031693 399.0 175.039398 999.0 177.016403 65.0 189.055298 91.0 191.034897 122.0 217.049896 409.0 224.253403 55.0 224.976105 131.0 235.062302 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336348 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oct-7-enylpentanedioic acid (delta mass: 69.9693 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2C_neg:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336348 SCANS=14809 57.0336 23.0 59.012901 41.0 71.049103 14.0 97.064903 12.0 97.999702 13.0 111.080399 10.0 112.984901 20.0 163.111694 34.0 177.127594 19.0 179.143494 260.0 180.146805 41.0 205.123993 22.0 205.159897 11.0 207.102203 29.0 221.118103 39.0 223.133698 305.0 224.1371 44.0 235.135101 11.0 241.085693 22.0 249.113205 33.0 249.148193 12.0 254.175598 12.0 265.144806 20.0 267.123993 999.0 267.157898 28.0 268.127502 180.0 269.128815 25.0 269.189301 14.0 293.022491 14.0 293.108704 27.0 293.134399 27.0 311.113892 155.0 311.150909 100.0 311.18399 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336349 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-(Methoxycarbonyl)dec-9-enoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336349 SCANS=14810 97.065903 127.0 98.0009 24.0 128.035095 17.0 131.509705 13.0 133.102005 13.0 149.097107 17.0 151.112595 999.0 177.091797 30.0 183.138794 123.0 195.102402 658.0 227.128494 423.0 239.091995 263.0 252.123703 47.0 253.107605 286.0 253.126694 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336350 PEPMASS=539.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 360.1808 Da; putative annotation: N/A; putative formula: C19H28N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336350 SCANS=14811 59.014099 787.0 71.014099 602.0 73.982002 234.0 75.3769 244.0 85.0299 269.0 89.0252 339.0 101.025398 469.0 122.200203 217.0 127.742599 243.0 131.222 258.0 161.045303 443.0 194.960098 237.0 208.5634 253.0 331.178711 600.0 453.086212 358.0 493.230591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336351 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 144.0226 Da; putative annotation: N/A; putative formula: C2H4N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336351 SCANS=14812 52.518299 42.0 56.736599 43.0 57.0345 46.0 59.011101 75.0 59.013901 999.0 67.018898 157.0 67.469902 45.0 67.801399 49.0 69.034599 75.0 71.013901 529.0 73.029701 46.0 75.008698 168.0 75.012604 49.0 81.034798 69.0 85.029404 330.0 87.008797 107.0 89.024597 163.0 91.460602 112.0 93.034599 887.0 94.3246 49.0 96.960197 52.0 99.009003 145.0 99.045502 66.0 101.024399 148.0 106.072899 57.0 106.552498 51.0 109.029404 89.0 111.008797 489.0 111.045197 113.0 112.049103 65.0 113.024399 141.0 119.035202 61.0 137.024094 75.0 144.891296 57.0 153.032394 74.0 155.035294 73.0 161.010101 91.0 173.0457 700.0 191.039703 104.0 191.056396 890.0 209.044998 67.0 217.052505 77.0 353.110413 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336352 PEPMASS=181.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336352 SCANS=14813 59.012299 27.0 83.023499 32.0 92.992203 90.0 93.032997 22.0 94.028099 16.0 95.048599 17.0 101.0233 17.0 107.0485 20.0 108.020401 14.0 108.043999 234.0 109.027901 54.0 111.007202 40.0 112.9842 126.0 113.023102 34.0 113.059303 37.0 120.019997 77.0 120.044601 17.0 121.027901 18.0 123.0438 99.0 124.014999 15.0 125.023102 18.0 133.028107 114.0 135.0439 30.0 136.9823 274.0 137.022797 64.0 137.059692 70.0 137.070007 18.0 138.031097 35.0 138.054703 999.0 139.001999 15.0 148.015396 596.0 149.019501 31.0 151.003098 18.0 151.038803 436.0 152.916306 149.0 153.017899 50.0 153.054398 544.0 154.057907 31.0 163.038803 150.0 165.018402 14.0 166.026001 170.0 179.033905 14.0 180.910095 51.0 180.972794 44.0 180.989197 16.0 181.013504 65.0 181.035095 74.0 181.049896 230.0 181.065598 18.0 181.085297 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336353 PEPMASS=1201.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00701 PI 36:3 (delta mass: 342.1053 Da; putative annotation: N/A; putative formula: C8H19N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:11115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336353 SCANS=14814 90.383904 62.0 152.994705 174.0 181.123001 76.0 189.255493 59.0 192.309097 69.0 209.532303 62.0 222.998703 74.0 241.009201 515.0 244.248993 62.0 273.485992 63.0 279.229706 571.0 281.246704 427.0 415.221985 84.0 417.235809 149.0 577.271912 90.0 579.28772 218.0 859.527527 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336354 PEPMASS=388.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 195.1305 Da; putative annotation: N/A; putative formula: C10H18N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336354 SCANS=14815 55.017399 51.0 57.033199 154.0 58.0364 36.0 59.012501 824.0 60.0159 113.0 67.017403 22.0 69.033096 23.0 71.012398 790.0 72.015701 162.0 72.991699 233.0 73.027901 52.0 75.002998 26.0 75.007301 902.0 76.010597 105.0 83.012299 39.0 85.028 825.0 86.031403 231.0 87.002197 19.0 87.007301 276.0 88.010803 70.0 89.022903 124.0 90.026398 23.0 95.012604 67.0 99.007202 88.0 100.010498 39.0 101.022697 37.0 103.002197 66.0 113.023102 499.0 114.026398 213.0 115.002296 67.0 116.010696 77.0 117.0177 65.0 118.0215 20.0 129.018402 23.0 139.111694 106.0 140.115005 93.0 149.132202 23.0 150.136093 27.0 157.012695 25.0 167.142899 45.0 168.1465 72.0 175.024002 34.0 193.034195 24.0 194.126007 23.0 211.132996 180.0 212.136795 339.0 226.151306 49.0 270.143585 23.0 326.169495 26.0 388.169312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336355 PEPMASS=457.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 266.1016 Da; putative annotation: N/A; putative formula: C11H14N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336355 SCANS=14816 71.016197 55.0 73.034203 112.0 89.025002 248.0 101.019897 99.0 125.0243 73.0 143.033493 314.0 149.042099 80.0 161.046005 334.0 191.0578 999.0 236.828201 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336356 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 344.1626 Da; putative annotation: N/A; putative formula: C20H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336356 SCANS=14817 59.012199 999.0 66.385902 158.0 71.012299 825.0 73.027901 186.0 80.356598 166.0 85.027802 418.0 89.023598 160.0 101.023201 325.0 167.537201 183.0 347.991699 184.0 356.327301 176.0 361.164703 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336357 PEPMASS=485.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 288.1198 Da; putative annotation: N/A; putative formula: C17H22P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336357 SCANS=14818 59.012501 150.0 71.012497 145.0 72.991501 23.0 81.033096 22.0 83.012497 40.0 85.028099 36.0 89.023003 99.0 95.012497 30.0 97.027901 24.0 99.007202 25.0 101.023003 79.0 109.028198 34.0 111.007401 38.0 111.043404 29.0 113.022903 59.0 119.033401 23.0 121.028198 257.0 123.007301 70.0 124.990196 80.0 125.023003 27.0 125.994499 24.0 127.002502 43.0 135.043396 31.0 136.986893 46.0 137.023193 213.0 137.995102 32.0 138.030807 28.0 139.002304 86.0 139.038696 35.0 153.018494 83.0 153.054596 396.0 155.034103 37.0 166.997192 52.0 175.039307 30.0 179.034195 27.0 181.013199 241.0 182.021103 193.0 183.029007 192.0 196.037201 72.0 197.044693 999.0 211.060394 72.0 224.031998 50.0 225.039703 135.0 239.055695 298.0 269.065887 31.0 285.061493 126.0 299.076111 56.0 341.087402 26.0 453.139008 46.0 485.165497 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336358 PEPMASS=605.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 102.0311 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336358 SCANS=14819 59.012501 378.0 61.535702 79.0 65.424301 72.0 68.054199 69.0 70.675201 81.0 71.012398 603.0 72.991501 167.0 73.028198 82.0 75.006897 88.0 75.7033 71.0 79.205902 78.0 79.830704 86.0 80.552399 76.0 85.028 245.0 87.007301 999.0 89.022797 621.0 91.799103 258.0 99.007301 308.0 101.023003 373.0 111.007004 124.0 113.023102 361.0 116.927399 264.0 119.033401 269.0 119.647903 84.0 121.492302 75.0 131.033203 141.0 137.517395 79.0 139.002396 109.0 154.500702 94.0 171.029999 98.0 179.054794 137.0 201.726303 77.0 212.259796 76.0 299.944794 92.0 300.130493 105.0 320.100006 87.0 336.524506 87.0 408.230103 90.0 408.281189 140.0 410.089508 86.0 573.169922 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336359 PEPMASS=697.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 504.1136 Da; putative annotation: N/A; putative formula: C22H24N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336359 SCANS=14820 117.033203 14.0 133.028107 28.0 134.036102 25.0 135.0439 253.0 137.023102 41.0 139.038605 11.0 161.0233 66.0 178.026505 14.0 179.033905 362.0 180.037506 12.0 192.041901 11.0 193.049698 999.0 194.053101 38.0 209.060303 10.0 237.055298 31.0 309.040192 22.0 311.055786 19.0 373.092407 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336360 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 358.1261 Da; putative annotation: N/A; putative formula: C16H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336360 SCANS=14821 52.341999 47.0 59.012501 71.0 71.551102 43.0 76.136703 45.0 87.313103 49.0 93.033203 115.0 93.058197 49.0 95.012398 195.0 107.012001 59.0 113.0224 64.0 121.027802 208.0 122.035797 216.0 123.007301 502.0 123.043503 86.0 125.022598 63.0 137.023102 84.0 138.030899 83.0 139.002502 59.0 149.023193 332.0 150.030701 953.0 150.080002 49.0 153.017807 89.0 153.054398 103.0 165.054504 566.0 166.996704 156.0 169.012207 53.0 179.186905 65.0 182.020798 548.0 195.065308 682.0 197.044495 999.0 239.055603 168.0 345.139587 60.0 371.673615 58.0 393.118591 530.0 476.679901 60.0 555.172729 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336361 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 164.047 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:5457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336361 SCANS=14822 56.855202 48.0 59.013 222.0 71.013 54.0 74.624603 52.0 82.049599 58.0 82.454803 53.0 89.023903 144.0 91.912903 77.0 101.024101 100.0 109.029503 103.0 113.0242 101.0 119.050102 280.0 126.4394 66.0 135.044998 72.0 153.019302 69.0 163.039902 999.0 164.043396 133.0 169.014099 106.0 234.032501 58.0 299.078888 77.0 330.748291 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336362 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0641 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:220429_DOM_Interlab_Study_neg_A5M_1:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336362 SCANS=14823 57.034302 142.0 59.013599 773.0 71.013603 598.0 72.992798 315.0 73.029198 374.0 75.008499 135.0 80.964897 136.0 83.013603 172.0 83.049896 145.0 85.029198 533.0 87.008499 211.0 89.0242 342.0 96.959801 642.0 99.008499 144.0 101.024101 999.0 109.029297 310.0 111.044899 166.0 112.040199 131.0 113.024101 516.0 121.065697 137.0 123.044998 149.0 127.039803 401.0 129.019104 183.0 131.034698 153.0 137.060501 131.0 143.034805 132.0 145.0504 274.0 155.034805 332.0 161.045395 191.0 161.096893 261.0 163.061005 159.0 177.091904 139.0 179.107407 154.0 193.071503 791.0 205.0867 286.0 217.071198 191.0 221.045303 153.0 223.097305 153.0 249.076401 183.0 267.087097 161.0 267.123688 133.0 293.065796 135.0 309.1185 202.0 311.076691 310.0 311.113892 157.0 319.103394 924.0 355.027008 165.0 355.067413 679.0 355.104706 650.0 355.123291 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336363 PEPMASS=288.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 67.9105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:5911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336363 SCANS=14824 50.9468 18.0 57.8316 20.0 59.0135 40.0 65.595001 25.0 69.034302 29.0 71.050201 148.0 77.4123 20.0 84.990501 24.0 92.064499 40.0 94.615402 24.0 121.029602 128.0 121.864799 25.0 123.081398 27.0 134.037506 151.0 136.985703 71.0 139.986694 22.0 141.054001 106.0 147.009598 30.0 149.097198 47.0 165.1297 26.0 177.092407 96.0 191.144104 187.0 192.989899 41.0 204.989197 111.0 218.9888 103.0 220.984802 62.0 221.059799 38.0 221.082001 999.0 221.116592 46.0 224.994995 32.0 243.098907 23.0 245.192093 189.0 248.978302 272.0 268.98111 159.0 269.011597 132.0 288.620392 89.0 288.99231 475.0 289.124786 76.0 289.180908 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336364 PEPMASS=543.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 364.2608 Da; putative annotation: N/A; putative formula: C16H37N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:12470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336364 SCANS=14825 53.796101 174.0 56.279701 199.0 59.013199 684.0 64.242302 189.0 66.032997 213.0 66.613403 190.0 67.858398 206.0 68.908798 190.0 71.013397 409.0 78.010498 210.0 80.409401 243.0 84.821899 237.0 89.024101 999.0 101.0243 250.0 113.024399 605.0 119.035202 269.0 133.497192 222.0 134.390106 206.0 174.315506 233.0 179.056503 567.0 293.210999 351.0 315.253906 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336365 PEPMASS=917.927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 609.8279 Da; putative annotation: N/A; putative formula: H6N10O17S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336365 SCANS=14826 83.013 119.0 85.028503 30.0 87.007896 999.0 88.011101 31.0 89.023598 155.0 96.044601 31.0 97.028801 44.0 98.060204 51.0 100.039597 54.0 101.023399 133.0 108.044998 37.0 109.028702 37.0 112.039803 45.0 113.023804 132.0 114.055199 32.0 115.003197 23.0 119.033798 57.0 122.060402 26.0 125.023903 18.0 126.055199 141.0 136.039597 17.0 138.055496 71.0 140.071304 27.0 142.050201 191.0 143.034103 44.0 150.055206 28.0 154.050201 231.0 155.053207 25.0 161.044907 35.0 168.066101 57.0 170.045105 119.0 179.054901 35.0 180.066193 23.0 194.044693 17.0 215.836594 18.0 215.857605 30.0 221.066299 20.0 222.514694 17.0 249.716599 16.0 272.076904 18.0 290.087891 969.0 291.0914 97.0 305.029694 20.0 307.151489 17.0 476.97049 17.0 564.532227 44.0 581.180115 48.0 792.535217 35.0 798.335876 17.0 902.366211 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336366 PEPMASS=333.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 154.0271 Da; putative annotation: N/A; putative formula: C2H3N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336366 SCANS=14827 51.743801 100.0 53.811798 119.0 59.012901 623.0 71.012901 498.0 87.007698 212.0 89.023201 244.0 96.820602 99.0 101.023399 226.0 101.716797 95.0 103.645302 98.0 109.028198 126.0 113.023903 271.0 116.0709 196.0 123.190002 129.0 125.023598 999.0 128.034607 212.0 161.044998 349.0 171.1017 131.0 221.369293 196.0 241.1194 129.0 261.093109 139.0 261.124512 373.0 271.109406 131.0 273.14679 378.0 289.119385 365.0 333.110596 333.0 333.159485 292.0 333.199493 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336367 PEPMASS=173.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxohexanoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336367 SCANS=14828 57.033199 57.0 83.048798 79.0 85.064301 999.0 96.098801 55.0 111.043701 333.0 118.708801 55.0 129.054398 585.0 134.316299 48.0 144.634995 51.0 155.034195 308.0 173.044693 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336368 PEPMASS=532.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 226.1209 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1689_Naive_liver_P79_20200815054940:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336368 SCANS=14829 66.131302 114.0 74.019798 220.0 90.168198 93.0 94.782097 105.0 128.034607 584.0 143.045395 723.0 179.045593 260.0 210.088196 146.0 234.750702 103.0 246.661804 136.0 254.077194 253.0 272.088196 542.0 288.066498 150.0 306.076813 999.0 408.77359 111.0 532.202087 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336369 PEPMASS=372.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 203.1072 Da; putative annotation: N/A; putative formula: C9H18NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H2:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336369 SCANS=14830 57.959999 52.0 69.033699 423.0 69.820602 54.0 70.370598 57.0 78.950203 63.0 79.0186 115.0 81.033699 86.0 87.501404 70.0 97.028999 292.0 107.013702 303.0 108.021301 76.0 121.029297 782.0 125.0242 999.0 128.833099 67.0 151.003403 684.0 188.667801 64.0 193.932495 91.0 250.084396 340.0 346.438812 75.0 351.12439 68.0 372.121094 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336370 PEPMASS=695.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 546.3575 Da; putative annotation: N/A; putative formula: C26H46N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB15_A_Pseudomonas_sp_URHB0015______Run24:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336370 SCANS=14831 59.012501 999.0 59.158798 99.0 62.688999 104.0 62.764099 120.0 71.012398 122.0 89.023003 214.0 101.023102 152.0 116.4515 112.0 131.033493 619.0 157.782593 115.0 165.683899 150.0 212.841507 160.0 223.069702 125.0 308.389313 109.0 385.480804 115.0 412.074005 136.0 474.071594 119.0 484.906097 130.0 635.381409 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336371 PEPMASS=725.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 384.098 Da; putative annotation: N/A; putative formula: C18H25O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336371 SCANS=14832 89.022797 47.0 101.020302 109.0 101.8526 47.0 102.055496 47.0 131.035095 47.0 143.038696 54.0 146.039398 109.0 160.894608 47.0 161.046097 487.0 179.054901 217.0 214.050095 163.0 221.0625 47.0 231.030807 47.0 236.568405 47.0 263.083893 109.0 281.0867 109.0 293.089813 47.0 304.100098 47.0 311.293488 47.0 321.021301 47.0 323.104614 47.0 341.110291 163.0 365.072113 47.0 383.084106 999.0 385.994293 47.0 396.818115 47.0 434.946106 47.0 443.037689 47.0 483.043915 47.0 545.162476 47.0 571.155029 47.0 683.215515 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336372 PEPMASS=525.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 344.1833 Da; putative annotation: N/A; putative formula: C17H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:10658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336372 SCANS=14833 52.663101 53.0 55.224499 53.0 55.3825 47.0 59.013199 378.0 70.351097 72.0 71.013397 77.0 73.028999 139.0 85.227402 58.0 89.0242 141.0 89.544296 57.0 97.552597 52.0 101.0243 493.0 103.040001 206.0 106.5849 57.0 108.039803 54.0 113.024498 99.0 119.035103 90.0 120.294197 56.0 133.191498 59.0 133.268295 58.0 143.035004 78.0 163.061203 490.0 166.711502 63.0 180.2966 64.0 183.624603 73.0 211.133804 999.0 212.137802 136.0 251.368301 65.0 253.092606 123.0 263.15451 67.0 278.634308 65.0 493.498413 71.0 513.629883 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336373 PEPMASS=531.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 382.2335 Da; putative annotation: N/A; putative formula: C18H34N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:4382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336373 SCANS=14834 55.017601 35.0 56.196201 31.0 59.012402 288.0 69.089104 33.0 69.181702 72.0 69.185799 245.0 71.009499 36.0 71.012497 429.0 73.028 141.0 76.198502 32.0 80.975304 36.0 83.012299 74.0 85.028099 137.0 89.023003 113.0 95.012604 50.0 96.778198 99.0 99.007202 74.0 101.023102 224.0 113.022697 109.0 131.0336 49.0 149.043198 56.0 157.6483 33.0 161.044098 167.0 202.653595 36.0 227.718597 36.0 293.087891 42.0 327.18161 54.0 399.238586 264.0 456.844513 34.0 531.280579 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336374 PEPMASS=346.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.0417 Da; putative annotation: N/A; putative formula: C4H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:4720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336374 SCANS=14835 59.012299 142.0 61.987202 18.0 63.9436 18.0 64.951302 59.0 73.0392 22.0 74.023598 27.0 75.852898 19.0 76.021301 24.0 78.957397 999.0 80.618698 20.0 96.008202 25.0 96.967903 359.0 97.250702 21.0 100.003197 26.0 103.919403 26.0 109.015503 71.0 116.034203 29.0 117.065102 94.0 120.011002 29.0 124.005898 24.0 128.016495 24.0 130.0858 43.0 134.045395 214.0 150.978104 37.0 156.065903 37.0 162.0215 49.0 166.0168 57.0 166.085205 52.0 169.095795 23.0 173.964401 109.0 174.967697 60.0 175.960602 22.0 194.904007 25.0 210.074905 200.0 210.999207 729.0 214.001297 196.0 227.139099 25.0 259.026611 35.0 263.938293 41.0 263.992615 74.0 267.096985 160.0 268.042694 28.0 270.361786 27.0 284.122711 102.0 286.049011 115.0 303.899597 48.0 311.124786 35.0 328.148102 113.0 346.054504 543.0 346.165405 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336375 PEPMASS=223.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 134.0935 Da; putative annotation: N/A; putative formula: C2H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336375 SCANS=14836 55.9548 26.0 57.033199 46.0 58.004299 46.0 58.976002 35.0 59.009499 55.0 59.012501 956.0 71.008598 54.0 71.012398 999.0 71.048599 52.0 72.135696 30.0 72.9916 103.0 73.024101 58.0 73.028 506.0 75.089401 32.0 80.302101 29.0 83.012299 49.0 85.028 137.0 85.064697 44.0 87.006897 84.0 89.023003 868.0 91.0383 44.0 97.064697 55.0 101.023003 607.0 101.059402 429.0 105.432198 34.0 113.022697 97.0 113.059502 272.0 115.075302 69.0 119.033699 70.0 121.048897 65.0 121.504204 35.0 123.138298 34.0 125.059402 39.0 130.085999 111.0 131.069702 52.0 139.075195 87.0 143.070099 131.0 161.023605 56.0 198.247894 34.0 205.107407 63.0 212.781006 35.0 223.117905 869.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336376 PEPMASS=407.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 183.9866 Da; putative annotation: N/A; putative formula: C4H8O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:3502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336376 SCANS=14837 71.012703 237.0 93.033401 19.0 115.002403 67.0 121.028297 258.0 132.020493 12.0 135.0439 13.0 147.0439 43.0 149.023193 636.0 163.038498 18.0 164.0466 483.0 179.070297 43.0 193.013 30.0 208.036606 68.0 223.060196 999.0 335.061188 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336377 PEPMASS=801.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 474.1523 Da; putative annotation: N/A; putative formula: C22H22N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:11111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336377 SCANS=14838 53.973598 67.0 54.3993 71.0 56.354099 90.0 59.666698 71.0 71.0131 95.0 71.748497 80.0 81.0867 80.0 83.049698 166.0 86.066399 98.0 91.912903 115.0 103.650597 79.0 106.282402 87.0 107.334602 100.0 109.029198 124.0 121.029404 330.0 130.385895 85.0 135.045105 422.0 142.448502 90.0 147.044495 98.0 161.024506 115.0 161.060898 125.0 181.102203 87.0 187.039505 119.0 193.449799 93.0 201.055801 215.0 203.071198 999.0 204.074997 104.0 205.0867 538.0 262.665894 107.0 274.121613 93.0 301.038208 89.0 325.108185 644.0 326.111206 108.0 327.123413 427.0 328.126892 153.0 333.699585 96.0 497.858093 107.0 521.913208 99.0 684.232178 91.0 735.319519 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336378 PEPMASS=815.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic Acid (delta mass: 514.0957 Da; putative annotation: N/A; putative formula: C27H22N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:7900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336378 SCANS=14839 58.277199 58.0 71.013199 65.0 75.558098 69.0 76.843498 58.0 80.180496 66.0 83.869301 74.0 86.916603 62.0 89.024101 92.0 89.669197 58.0 95.013802 92.0 99.895599 67.0 104.365303 71.0 107.014 79.0 109.767403 69.0 117.267899 66.0 123.008904 193.0 125.024399 365.0 133.7379 73.0 134.358597 59.0 135.193893 66.0 136.525803 65.0 138.059006 67.0 138.929596 72.0 166.998596 201.0 169.013901 662.0 191.034897 93.0 209.3358 79.0 217.013794 140.0 225.414597 67.0 229.014297 126.0 231.0298 150.0 245.009003 148.0 247.024704 131.0 255.715607 78.0 257.009491 126.0 261.004211 213.0 270.989502 91.0 273.004608 119.0 275.019196 495.0 281.354614 69.0 298.98349 228.0 299.991608 249.0 300.998505 999.0 302.002991 196.0 303.508087 72.0 336.908386 76.0 360.006805 84.0 516.778076 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336379 PEPMASS=399.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 170.0078 Da; putative annotation: N/A; putative formula: C4H2N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:8350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336379 SCANS=14840 78.958199 98.0 96.9692 216.0 138.978897 296.0 168.996002 35.0 229.016602 376.0 399.018494 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336380 PEPMASS=727.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 552.1426 Da; putative annotation: N/A; putative formula: C35H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336380 SCANS=14841 55.015202 66.0 56.618099 29.0 57.0308 53.0 59.010101 510.0 69.030197 63.0 71.009598 156.0 73.025101 89.0 81.030403 39.0 81.6959 31.0 83.009003 64.0 85.024696 615.0 87.003899 999.0 93.029404 58.0 94.064499 35.0 95.008904 226.0 97.024399 252.0 98.604301 34.0 99.039803 42.0 103.035103 79.0 106.053101 34.0 109.023903 37.0 113.018997 254.0 113.162102 39.0 114.9981 85.0 127.033897 190.0 138.997192 171.0 145.0439 57.0 148.787903 36.0 155.027695 45.0 157.007202 76.0 175.016907 462.0 199.016403 62.0 217.026398 198.0 727.168518 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336381 PEPMASS=721.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 500.2601 Da; putative annotation: N/A; putative formula: C22H40N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:3383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336381 SCANS=14842 54.737 34.0 55.288101 38.0 71.049202 339.0 121.028702 181.0 125.059799 39.0 134.036499 422.0 147.008896 58.0 149.096405 104.0 177.089996 85.0 214.472107 45.0 218.463806 177.0 221.058807 75.0 221.081604 999.0 227.119003 59.0 227.483093 39.0 253.096802 68.0 267.114502 90.0 273.124603 48.0 303.163788 64.0 313.118713 119.0 474.163605 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336382 PEPMASS=241.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 108.1672 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_48HRS_B_LIPID_040_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336382 SCANS=14843 58.915798 398.0 62.0578 241.0 133.054504 220.0 140.077606 594.0 156.215195 143.0 160.115204 104.0 179.192902 301.0 181.143402 391.0 183.252808 506.0 184.1604 440.0 188.250793 111.0 196.360199 77.0 197.157394 508.0 197.976303 999.0 199.034103 190.0 214.178604 511.0 223.188797 988.0 224.100906 142.0 225.203506 455.0 241.178101 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336383 PEPMASS=236.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 87.0345 Da; putative annotation: N/A; putative formula: C2H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_09_T10_NEG:scan:5674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336383 SCANS=14844 58.004501 91.0 58.004902 135.0 58.005299 145.0 58.005798 116.0 59.0121 87.0 59.012501 232.0 59.012901 390.0 59.013401 448.0 59.013802 314.0 59.014198 163.0 59.983501 105.0 59.983898 275.0 59.984402 460.0 59.984798 522.0 59.985298 358.0 59.985699 181.0 69.215797 80.0 71.012398 213.0 71.012901 382.0 71.013496 504.0 71.014099 391.0 71.014603 224.0 72.969002 87.0 72.969597 92.0 72.992599 92.0 81.792603 80.0 81.793297 92.0 85.028503 81.0 85.029198 95.0 86.022202 112.0 86.023003 414.0 86.023804 741.0 86.024498 999.0 86.025299 805.0 86.026001 473.0 86.026802 172.0 89.0224 154.0 89.023201 348.0 89.024002 558.0 89.024803 566.0 89.025597 361.0 89.026398 168.0 91.004097 88.0 117.301102 82.0 117.302299 95.0 129.024994 79.0 129.026398 89.0 141.787994 80.0 236.077103 97.0 236.080505 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336384 PEPMASS=759.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clausarin (delta mass: 380.1924 Da; putative annotation: N/A; putative formula: C23H28N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3246:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336384 SCANS=14845 309.116913 16.0 349.144104 27.0 363.161804 16.0 364.16571 14.0 379.192596 999.0 380.194794 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336385 PEPMASS=489.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trolox (delta mass: 240.1323 Da; putative annotation: N/A; putative formula: C9H16N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3224:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336385 SCANS=14846 175.107193 61.0 205.123001 202.0 205.392593 16.0 249.114197 999.0 488.265686 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336386 PEPMASS=677.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 498.3209 Da; putative annotation: N/A; putative formula: C28H42N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336386 SCANS=14847 50.6059 51.0 52.929798 62.0 55.018101 62.0 59.012901 745.0 61.197399 46.0 71.013 753.0 71.7062 56.0 72.4105 52.0 73.028603 316.0 80.567596 55.0 83.012901 80.0 85.028603 277.0 89.023598 406.0 99.007896 77.0 99.629898 53.0 101.023598 999.0 103.0392 134.0 111.487 52.0 113.023598 463.0 119.034302 191.0 125.550797 66.0 129.423294 52.0 143.034607 110.0 159.029099 127.0 161.044907 463.0 163.060303 61.0 187.335297 51.0 204.154297 52.0 217.627197 104.0 217.638596 107.0 242.144104 53.0 303.331299 66.0 303.497894 87.0 439.763611 62.0 485.312408 540.0 493.044708 59.0 529.43689 60.0 631.369385 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336387 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 162.0497 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:7718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336387 SCANS=14848 148.744202 12.0 151.003494 12.0 167.034393 13.0 173.545807 62.0 271.060699 999.0 272.064087 78.0 301.034302 12.0 313.056702 73.0 387.201813 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336388 PEPMASS=475.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 386.1421 Da; putative annotation: N/A; putative formula: C19H32P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:5342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336388 SCANS=14849 55.018101 14.0 58.005299 25.0 59.013199 197.0 69.034203 17.0 71.0093 15.0 71.013298 289.0 72.992599 54.0 73.0289 40.0 83.013199 33.0 85.029099 86.0 87.008499 55.0 89.0242 244.0 95.013901 20.0 97.029503 32.0 99.008598 15.0 101.0243 181.0 113.024399 82.0 119.034798 57.0 125.024399 44.0 143.034698 16.0 161.045395 28.0 179.056305 66.0 221.066498 24.0 235.081802 27.0 253.094101 11.0 263.076691 16.0 415.145599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336389 PEPMASS=323.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,2',4'-Trihydroxychalcone CollisionEnergy:102040"" (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336389 SCANS=14850 78.957603 15.0 83.012299 12.0 151.002197 32.0 186.940094 82.0 211.075394 13.0 213.054794 25.0 216.988007 13.0 254.926102 32.0 255.066101 999.0 282.979797 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336390 PEPMASS=557.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 378.1309 Da; putative annotation: N/A; putative formula: C13H23N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097148_n:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336390 SCANS=14851 51.105598 176.0 53.693501 154.0 59.012199 650.0 59.828098 200.0 63.469799 171.0 71.012299 447.0 71.997498 180.0 75.007004 233.0 75.076401 179.0 86.915703 219.0 88.806503 224.0 89.022903 999.0 101.023102 357.0 112.322304 211.0 113.022903 411.0 119.033501 290.0 143.034103 218.0 161.821396 222.0 179.055893 486.0 182.231903 237.0 188.162796 234.0 223.468094 243.0 227.877502 198.0 253.873306 241.0 261.612915 212.0 271.06131 241.0 286.083405 383.0 300.100189 254.0 301.107697 966.0 301.402496 240.0 331.120605 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336391 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 375.9439 Da; putative annotation: N/A; putative formula: C19H9O-1P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336391 SCANS=14852 59.012501 558.0 61.987 642.0 62.9627 199.0 71.012398 455.0 72.9916 131.0 73.028 125.0 75.007202 119.0 78.957497 417.0 83.012398 110.0 85.028 234.0 87.007202 739.0 88.038902 126.0 89.022903 628.0 92.926498 568.0 94.923599 411.0 96.958702 999.0 96.968102 848.0 100.038902 165.0 101.022903 421.0 103.002197 87.0 113.023003 579.0 113.034302 96.0 119.033501 226.0 124.005997 469.0 124.990097 249.0 129.018005 84.0 130.049698 84.0 131.033905 119.0 138.969696 83.0 143.034195 85.0 154.061203 108.0 154.9272 165.0 155.044998 135.0 161.044403 166.0 168.077103 89.0 170.044403 89.0 179.055801 342.0 191.055099 193.0 193.019196 109.0 193.037704 103.0 195.050903 149.0 198.917603 128.0 198.990997 86.0 199.036804 595.0 211.032898 138.0 221.066193 311.0 243.018005 104.0 300.039093 145.0 383.119293 134.0 539.140076 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336392 PEPMASS=637.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 312.1619 Da; putative annotation: N/A; putative formula: C14H24N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200128_SSA_BF_neg_1:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336392 SCANS=14853 56.222801 67.0 56.554501 60.0 57.987099 59.0 64.729401 55.0 65.989098 48.0 66.475403 65.0 68.069 58.0 69.2267 65.0 71.365196 56.0 72.5513 51.0 73.016602 59.0 73.695198 54.0 82.7659 57.0 86.4869 53.0 100.5065 68.0 103.228798 55.0 103.775497 54.0 109.838097 64.0 125.123199 67.0 128.305496 71.0 133.528595 55.0 133.929398 60.0 152.432999 57.0 156.537903 58.0 159.999802 63.0 164.393707 61.0 183.005203 193.0 186.497192 59.0 223.305893 67.0 248.898804 56.0 292.429688 65.0 303.756104 65.0 311.166901 661.0 323.226807 56.0 325.182312 999.0 353.200806 95.0 362.091095 65.0 428.346497 60.0 431.3414 66.0 637.327271 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336393 PEPMASS=888.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 629.5955 Da; putative annotation: N/A; putative formula: C35H71N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:13374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336393 SCANS=14854 71.012299 21.0 78.9459 16.0 78.957497 556.0 79.955902 38.0 80.962402 20.0 95.950798 24.0 96.958397 720.0 96.967903 92.0 101.022903 18.0 134.984207 16.0 141.015106 104.0 152.993896 324.0 153.007401 19.0 153.997696 30.0 154.998596 26.0 222.999207 124.0 224.003998 38.0 232.974304 44.0 241.0103 535.0 242.013596 130.0 243.014801 110.0 255.231796 13.0 259.020691 54.0 260.246796 19.0 261.026703 14.0 279.231415 19.0 281.248199 17.0 283.262207 520.0 284.265411 409.0 285.268707 129.0 286.273499 30.0 297.035889 50.0 298.039307 14.0 299.044006 19.0 303.230804 108.0 304.234192 128.0 305.0242 17.0 305.2453 275.0 306.249603 179.0 315.048187 23.0 327.231415 14.0 396.980499 15.0 419.253815 49.0 420.257202 54.0 421.260895 25.0 422.266296 13.0 582.309204 43.0 583.309204 21.0 584.319275 19.0 888.602478 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336394 PEPMASS=657.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 346.0815 Da; putative annotation: N/A; putative formula: C17H10N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:11348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336394 SCANS=14855 50.333698 58.0 50.804401 43.0 52.341499 53.0 53.228699 46.0 60.282001 62.0 62.651699 78.0 79.138802 58.0 83.049698 143.0 83.156998 56.0 91.913399 101.0 96.680397 68.0 96.969498 57.0 100.681999 69.0 101.129799 68.0 110.815903 67.0 110.997101 64.0 112.985603 189.0 114.209702 58.0 117.096802 62.0 121.029602 179.0 121.811699 72.0 129.069107 64.0 142.400803 57.0 142.665497 59.0 147.0448 71.0 161.060501 81.0 169.014404 107.0 191.676498 71.0 199.595306 68.0 205.0867 402.0 234.661896 66.0 273.542908 67.0 311.128815 999.0 311.301605 64.0 312.132294 209.0 488.273285 73.0 575.372803 68.0 622.72229 73.0 644.690613 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336395 PEPMASS=659.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336395 SCANS=14856 54.145401 35.0 59.013199 42.0 65.774803 37.0 69.273102 43.0 117.995598 47.0 125.024101 251.0 135.0457 58.0 140.870605 50.0 144.1875 48.0 154.328506 49.0 157.842102 45.0 161.023895 81.0 168.006302 135.0 169.014008 999.0 170.017303 116.0 175.039993 65.0 180.132294 45.0 193.013596 62.0 197.104706 44.0 206.436707 47.0 211.024796 265.0 217.050293 60.0 238.072296 65.0 271.046204 200.0 272.049194 61.0 293.954987 49.0 295.046387 80.0 313.056702 269.0 355.243103 70.0 421.040894 55.0 465.066589 219.0 573.908875 50.0 583.68103 48.0 644.04718 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336396 PEPMASS=483.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336396 SCANS=14857 59.012901 72.0 60.165199 45.0 63.383202 45.0 66.710098 44.0 71.013199 155.0 72.992401 53.0 73.028702 61.0 83.0495 79.0 84.685699 50.0 85.028801 73.0 85.099899 58.0 91.238503 51.0 93.034103 321.0 99.008301 69.0 101.024101 114.0 109.029503 84.0 111.044998 999.0 112.048302 85.0 112.985298 46.0 123.008698 60.0 125.0243 324.0 137.024307 189.0 137.248795 55.0 153.744293 52.0 155.034698 268.0 157.014206 118.0 169.014206 717.0 171.1026 87.0 173.045197 831.0 182.528702 53.0 185.690796 56.0 204.155304 55.0 251.165405 112.0 252.057999 60.0 275.019501 65.0 300.998993 599.0 302.002411 88.0 305.197388 127.0 309.207306 94.0 312.259705 60.0 316.033203 197.0 316.534912 82.0 327.218109 229.0 328.220001 81.0 329.233398 158.0 366.075592 57.0 377.732697 62.0 391.030487 73.0 392.038391 90.0 483.198792 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336397 PEPMASS=605.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 102.0344 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_20_HILICneg:scan:14245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336397 SCANS=14858 47.736 239.0 52.327099 261.0 59.014198 555.0 71.014801 330.0 76.226501 260.0 89.024597 386.0 101.025299 373.0 112.328598 251.0 113.024696 621.0 179.057602 368.0 221.067703 273.0 232.933502 279.0 545.171814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336398 PEPMASS=390.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 211.0276 Da; putative annotation: N/A; putative formula: C5H5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336398 SCANS=14859 34.967499 999.0 44.995399 217.0 45.991699 62.0 59.012001 406.0 59.737598 62.0 60.0149 72.0 61.803699 62.0 61.9851 892.0 71.008202 72.0 83.0177 62.0 86.999298 72.0 89.021698 663.0 91.842903 62.0 99.0065 72.0 101.026199 145.0 111.012398 62.0 113.021896 289.0 115.001198 62.0 119.032799 217.0 125.020103 72.0 129.024094 72.0 131.032104 145.0 143.030502 217.0 149.044006 62.0 153.018005 62.0 154.979996 62.0 159.039001 62.0 161.042694 289.0 163.878296 62.0 165.9375 62.0 169.982605 62.0 173.047104 62.0 179.060593 289.0 181.983597 62.0 183.031601 62.0 194.076508 62.0 207.057602 72.0 221.066605 289.0 231.986603 62.0 243.976898 62.0 245.073593 62.0 258.933289 62.0 263.08371 62.0 270.047485 72.0 287.960999 62.0 291.071991 145.0 318.036499 62.0 330.085907 62.0 345.066498 217.0 390.040894 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336399 PEPMASS=295.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of esculetin (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-6-439-4-S_IR02__294:scan:3152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336399 SCANS=14860 52.4338 40.0 58.117401 47.0 59.894501 44.0 62.8978 55.0 90.2229 56.0 105.033302 96.0 127.4869 59.0 132.598907 53.0 133.028198 999.0 133.037506 101.0 149.0233 113.0 177.018204 629.0 207.064697 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336400 PEPMASS=1035.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 694.4206 Da; putative annotation: N/A; putative formula: C41H54N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336400 SCANS=14861 74.760101 60.0 82.918098 66.0 85.028297 226.0 89.023399 713.0 92.926804 455.0 95.012604 122.0 97.052101 82.0 101.023598 403.0 113.023399 821.0 119.034401 129.0 125.022903 103.0 142.026093 151.0 143.033493 244.0 161.044205 191.0 161.534393 73.0 197.080399 70.0 303.144287 256.0 415.322113 343.0 416.326111 339.0 417.326111 234.0 513.345581 129.0 541.356506 153.0 542.359802 181.0 543.360474 153.0 559.368713 327.0 560.36908 412.0 561.370911 414.0 578.381226 143.0 692.41217 146.0 693.412292 338.0 710.423096 130.0 711.423096 221.0 722.418518 119.0 723.422424 156.0 871.465088 165.0 872.470886 273.0 873.475525 999.0 998.885193 68.0 1035.530518 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336401 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.0574 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336401 SCANS=14862 53.965302 21.0 59.013199 101.0 71.013397 321.0 73.029099 312.0 85.029198 148.0 88.888298 22.0 89.0242 40.0 97.029404 111.0 101.024498 361.0 103.0401 86.0 110.336098 23.0 113.024399 67.0 115.0401 115.0 120.939697 25.0 122.927498 25.0 127.040199 34.0 131.034698 31.0 137.063202 22.0 145.5289 28.0 155.810303 25.0 161.045502 38.0 163.061203 999.0 199.552597 30.0 283.118286 588.0 283.147308 47.0 283.264099 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336402 PEPMASS=663.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE 5'-DIPHOSPHATE (delta mass: 236.0779 Da; putative annotation: N/A; putative formula: C15H12N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_H1-H12_NEG:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336402 SCANS=14863 78.958603 381.0 96.969002 149.0 135.030502 556.0 135.036499 11.0 136.033707 26.0 158.924606 704.0 173.517899 20.0 173.527405 35.0 174.979401 141.0 176.934799 28.0 192.990097 59.0 211.000504 51.0 214.996399 11.0 254.945206 27.0 272.956207 999.0 273.959595 32.0 290.966797 26.0 329.005096 10.0 329.028107 933.0 330.030792 80.0 347.038513 243.0 348.039612 10.0 408.994202 454.0 409.997498 30.0 427.0047 263.0 428.006989 10.0 541.036072 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336403 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 94.0059 Da; putative annotation: N/A; putative formula: C5H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E12:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336403 SCANS=14864 51.0578 95.0 52.3936 98.0 53.279999 114.0 53.815701 108.0 53.8386 110.0 85.029099 132.0 89.024002 155.0 97.029099 170.0 99.156502 131.0 109.029503 487.0 112.985901 185.0 125.024399 318.0 137.024597 231.0 151.039795 230.0 165.019104 198.0 173.059998 128.0 179.035202 300.0 184.976501 212.0 187.039993 191.0 195.066193 999.0 203.071899 196.0 205.050598 199.0 245.083099 647.0 267.07959 138.0 289.070892 959.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336404 PEPMASS=812.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 633.6053 Da; putative annotation: N/A; putative formula: C41H79NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_750_850:scan:3750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336404 SCANS=14865 57.409901 44.0 57.986401 44.0 59.013 999.0 64.578003 44.0 66.084 39.0 68.995003 582.0 71.0131 595.0 78.958504 582.0 87.0075 45.0 89.024002 874.0 92.085197 134.0 96.875099 44.0 101.024399 449.0 112.985802 659.0 113.024498 199.0 119.035301 322.0 124.362198 38.0 138.907501 47.0 140.011703 72.0 152.995499 182.0 217.356094 49.0 248.740005 48.0 277.215912 86.0 279.23349 354.0 280.265106 61.0 281.248993 562.0 282.251312 78.0 283.264008 270.0 284.267487 71.0 305.247711 213.0 356.630005 51.0 400.378906 54.0 419.257111 57.0 452.39209 52.0 632.598022 290.0 633.603271 99.0 744.593384 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336405 PEPMASS=1516.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 787.61 Da; putative annotation: N/A; putative formula: C43H85N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336405 SCANS=14866 140.011993 21.0 281.248688 767.0 282.252106 83.0 283.263306 32.0 309.280212 29.0 446.309296 17.0 464.314606 33.0 726.547607 16.0 727.544312 16.0 728.561096 999.0 729.56543 261.0 758.571472 19.0 1516.169922 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336406 PEPMASS=176.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 15.994 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336406 SCANS=14867 42.997501 48.0 44.993198 41.0 58.000401 41.0 59.009701 321.0 59.605 41.0 61.990501 48.0 68.024002 41.0 69.0327 41.0 71.991096 41.0 77.030998 41.0 77.967499 48.0 78.963501 41.0 79.951897 95.0 80.956596 48.0 88.058197 41.0 89.016899 48.0 90.0075 48.0 91.0411 41.0 94.0233 41.0 96.952599 41.0 103.044197 48.0 104.0467 95.0 116.933403 48.0 118.028702 48.0 120.043404 95.0 129.035095 41.0 130.025208 41.0 131.0336 190.0 131.648804 41.0 132.042603 143.0 133.029495 48.0 134.015305 95.0 134.189407 41.0 135.032394 41.0 139.929703 48.0 142.018799 48.0 143.102798 48.0 144.040802 41.0 147.024704 95.0 148.040405 48.0 157.930099 48.0 159.028793 143.0 160.037003 999.0 160.898697 48.0 161.037796 48.0 163.0522 41.0 163.237106 41.0 175.0242 143.0 176.037094 95.0 176.173203 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336407 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Noroxymorphone (delta mass: 3.3915 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S043:scan:3273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336407 SCANS=14868 109.037003 108.0 115.043198 41.0 133.051895 119.0 165.107697 66.0 167.020294 182.0 227.104507 311.0 268.09201 85.0 283.029907 87.0 286.103485 999.0 288.050415 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336408 PEPMASS=562.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 221.0823 Da; putative annotation: N/A; putative formula: C9H20NO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336408 SCANS=14869 71.015198 79.0 88.043503 147.0 89.024696 133.0 101.023804 63.0 119.036003 205.0 143.0336 150.0 161.048706 119.0 179.051498 419.0 219.098495 139.0 220.066498 46.0 220.083694 999.0 220.102493 93.0 221.062805 93.0 221.093201 279.0 341.099091 87.0 341.116791 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336409 PEPMASS=148.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 81.0196 Da; putative annotation: N/A; putative formula: H-1N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B4_Hilic_neg:scan:5492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336409 SCANS=14870 65.011803 150.0 65.017601 181.0 65.997803 728.0 67.030998 794.0 82.025398 135.0 85.031197 69.0 106.040703 461.0 121.039101 328.0 131.042892 342.0 148.053101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336410 PEPMASS=159.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.4903 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:6792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336410 SCANS=14871 61.9869 182.0 61.994301 74.0 64.020401 35.0 65.012901 281.0 65.998596 289.0 66.029701 81.0 67.029297 275.0 68.014198 21.0 78.962601 177.0 81.046097 101.0 82.040703 158.0 90.015404 160.0 91.030296 606.0 92.025497 149.0 96.972298 49.0 99.968498 25.0 100.924202 382.0 106.043999 468.0 107.019402 26.0 115.032997 134.0 116.027496 107.0 116.927597 54.0 117.929497 359.0 118.041 210.0 120.036797 143.0 133.036407 230.0 133.050705 999.0 144.039993 179.0 159.891907 315.0 160.027603 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336411 PEPMASS=159.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.8481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:7514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336411 SCANS=14872 61.988701 177.0 64.018303 28.0 65.015198 244.0 65.998497 217.0 66.009598 178.0 67.0298 78.0 68.012497 78.0 77.015297 52.0 78.959 74.0 80.962502 230.0 81.0438 101.0 82.039597 167.0 89.013702 168.0 90.015297 158.0 91.010101 34.0 91.028297 430.0 92.016701 108.0 92.031898 57.0 95.025002 35.0 96.966003 35.0 99.927002 47.0 99.975403 83.0 100.9282 83.0 105.042397 128.0 106.007797 37.0 106.042603 250.0 115.027199 64.0 116.029602 38.0 116.930496 64.0 117.928802 303.0 118.029297 64.0 118.049103 90.0 119.021004 110.0 119.029198 71.0 119.040497 39.0 120.0168 39.0 120.037498 136.0 130.039505 68.0 130.046906 41.0 132.035095 41.0 132.056503 41.0 133.045807 999.0 142.048294 42.0 145.028503 107.0 145.035004 29.0 159.890594 458.0 159.945496 180.0 160.042496 150.0 160.060303 60.0 160.0905 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336412 PEPMASS=611.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 268.1276 Da; putative annotation: N/A; putative formula: C12H21N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336412 SCANS=14873 59.009602 81.0 59.012402 999.0 67.292 40.0 71.012299 135.0 81.069298 53.0 85.8349 49.0 87.007301 48.0 89.022697 67.0 94.131104 47.0 101.022903 124.0 101.422997 43.0 102.960197 48.0 103.038498 85.0 109.064301 57.0 113.023003 78.0 115.038597 59.0 120.235497 45.0 121.992599 50.0 131.033295 79.0 143.033493 61.0 147.0439 115.0 150.1073 57.0 159.065399 121.0 163.060593 54.0 163.111603 106.0 165.054703 482.0 169.072006 53.0 205.071396 103.0 205.123795 57.0 211.351898 52.0 223.133698 478.0 241.145096 258.0 267.124298 76.0 285.134888 927.0 369.843506 57.0 449.144714 66.0 518.728577 53.0 536.061279 61.0 611.257629 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336413 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 270.0737 Da; putative annotation: N/A; putative formula: C12H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run804:scan:5010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336413 SCANS=14874 58.005299 47.0 59.013199 356.0 71.013397 403.0 72.992599 68.0 83.013298 18.0 85.029099 68.0 87.0084 34.0 89.024101 532.0 95.013702 37.0 99.008499 11.0 101.024399 515.0 113.024399 217.0 119.034897 332.0 121.029503 18.0 131.034607 18.0 135.045197 10.0 149.0457 12.0 153.055603 96.0 179.035202 104.0 179.051697 15.0 197.045303 35.0 359.098114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336414 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 162.0528 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336414 SCANS=14875 71.0112 106.0 71.011803 189.0 71.012398 259.0 71.012901 216.0 71.013496 129.0 73.027901 110.0 73.028397 108.0 89.021599 94.0 89.0224 164.0 89.023201 213.0 89.024002 163.0 89.024803 93.0 97.0271 125.0 97.028 169.0 97.0289 138.0 97.0298 83.0 101.021004 186.0 101.022003 346.0 101.022903 489.0 101.023903 417.0 101.024902 249.0 101.025803 95.0 113.020599 186.0 113.021698 359.0 113.022903 527.0 113.024002 479.0 113.025101 296.0 113.026299 127.0 119.033096 86.0 119.034302 91.0 143.031204 94.0 143.032806 156.0 143.034393 174.0 143.036102 120.0 161.037994 88.0 161.039902 329.0 161.041901 660.0 161.043793 999.0 161.0457 950.0 161.047699 599.0 161.049606 274.0 179.050201 111.0 179.052505 212.0 179.054794 307.0 179.057007 269.0 179.059296 163.0 263.0755 94.0 263.079498 95.0 545.172302 112.0 545.184387 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336415 PEPMASS=335.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 174.0557 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336415 SCANS=14876 57.033501 185.0 58.028702 138.0 59.012798 849.0 71.012802 826.0 72.991997 257.0 73.028503 307.0 78.958 222.0 79.9562 124.0 80.964203 384.0 81.033401 121.0 83.012703 192.0 85.028503 658.0 87.007797 461.0 89.023399 289.0 96.959198 127.0 97.028503 258.0 99.007599 172.0 101.023399 999.0 103.919098 166.0 109.028397 202.0 110.023598 235.0 111.044098 128.0 112.039299 246.0 113.023499 562.0 115.919403 125.0 124.039398 213.0 125.023499 133.0 126.055 125.0 127.039001 161.0 129.018204 228.0 138.055405 269.0 139.039093 157.0 143.034103 137.0 146.937698 178.0 161.045303 271.0 162.091705 155.0 164.070206 147.0 165.054901 126.0 176.071198 122.0 177.076294 295.0 183.065796 218.0 189.091797 132.0 206.081696 164.0 206.118393 145.0 249.089005 121.0 249.124893 166.0 261.890808 386.0 279.901215 126.0 293.116791 259.0 294.097504 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336416 PEPMASS=593.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 412.1731 Da; putative annotation: Phenethyl rutinoside; putative formula: C20H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D11:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336416 SCANS=14877 50.446899 77.0 54.362499 80.0 56.788898 98.0 58.785 87.0 59.013199 584.0 61.239101 86.0 62.963299 85.0 71.013199 127.0 73.0289 310.0 76.797096 94.0 79.023903 83.0 84.3386 88.0 89.024101 311.0 101.0242 999.0 103.040001 394.0 109.028603 89.0 118.402397 94.0 119.034798 160.0 131.035706 101.0 133.014404 202.0 143.035202 218.0 154.516006 96.0 157.753601 103.0 161.097504 120.0 163.061096 848.0 168.335999 99.0 179.108307 168.0 205.071396 288.0 205.088501 152.0 223.098602 134.0 232.483597 124.0 267.124207 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336417 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 388.1364 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G5:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336417 SCANS=14878 59.0131 671.0 66.372498 189.0 71.013199 608.0 85.029198 227.0 89.0242 999.0 95.173203 223.0 125.024597 348.0 131.034897 305.0 145.841003 222.0 149.044495 239.0 169.665298 208.0 217.260605 247.0 514.64032 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336418 PEPMASS=300.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benserazide (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336418 SCANS=14879 55.317001 18.0 59.276798 22.0 66.845901 18.0 68.002998 20.0 69.262199 18.0 71.421997 21.0 74.024597 241.0 82.029602 38.0 110.024399 24.0 112.355698 22.0 118.050598 49.0 127.051201 232.0 137.071594 33.0 141.066895 86.0 144.703506 23.0 144.867798 24.0 153.0672 21.0 181.061905 322.0 194.093704 119.0 199.072906 117.0 202.093094 23.0 204.2379 24.0 211.054703 24.0 212.104294 273.0 238.119598 46.0 256.066803 40.0 256.094086 999.0 256.122314 38.0 274.247009 23.0 300.119202 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336419 PEPMASS=938.624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 699.5414 Da; putative annotation: N/A; putative formula: C39H69N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P14:scan:24783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336419 SCANS=14880 113.147301 133.0 179.7379 133.0 221.077698 892.0 346.429993 133.0 488.32019 133.0 526.819092 133.0 579.071106 133.0 761.427185 480.0 828.586304 133.0 892.387573 293.0 892.620178 999.0 893.631714 440.0 894.619995 799.0 896.20813 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336420 PEPMASS=317.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 74.0274 Da; putative annotation: N/A; putative formula: C5H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336420 SCANS=14881 65.871803 82.0 71.012703 79.0 78.957802 999.0 78.984703 76.0 80.964104 321.0 84.496002 65.0 86.684601 76.0 87.007301 81.0 89.205399 74.0 90.386803 64.0 93.839401 64.0 94.979797 155.0 96.968597 165.0 103.303596 77.0 113.023499 77.0 124.156197 75.0 127.039101 93.0 150.628494 79.0 151.9254 76.0 152.985703 108.0 152.994995 228.0 158.701401 72.0 164.985992 141.0 187.497696 87.0 191.389893 73.0 198.531296 78.0 203.725403 101.0 220.826797 178.0 220.840302 433.0 225.007507 248.0 316.729187 82.0 317.054504 984.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336421 PEPMASS=553.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 402.2971 Da; putative annotation: N/A; putative formula: C26H44O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:12256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336421 SCANS=14882 50.277901 148.0 54.7766 169.0 59.013 563.0 60.269402 201.0 62.342999 190.0 65.521202 180.0 67.901802 168.0 71.0131 476.0 73.0289 257.0 83.373199 194.0 85.1315 253.0 89.024002 464.0 91.121101 206.0 91.914299 424.0 92.378197 199.0 101.024101 737.0 109.697601 193.0 112.546799 198.0 112.985497 373.0 113.024399 461.0 119.035004 313.0 133.044006 243.0 135.299103 221.0 156.848602 227.0 167.046997 212.0 169.014099 474.0 196.743103 209.0 264.795502 198.0 316.275696 225.0 345.299591 454.0 387.783112 207.0 417.134796 222.0 507.352814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336422 PEPMASS=549.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAXIFOLIN CollisionEnergy:102040 (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336422 SCANS=14883 50.088699 37.0 56.492298 37.0 59.1506 38.0 59.450298 40.0 59.8624 37.0 60.0518 38.0 66.957901 54.0 77.405502 45.0 84.7985 52.0 89.024002 85.0 91.913803 113.0 100.626404 50.0 101.737602 50.0 102.3554 54.0 110.575104 43.0 125.0243 999.0 125.532997 43.0 128.650497 61.0 135.044998 69.0 137.024704 63.0 149.024506 136.0 151.003494 297.0 153.019302 211.0 167.034805 55.0 168.782104 57.0 169.014206 76.0 175.003296 74.0 175.039993 100.0 177.019302 273.0 178.998596 205.0 181.014404 178.0 182.017593 55.0 199.040298 60.0 205.086899 48.0 217.050201 64.0 219.029099 58.0 241.051102 88.0 259.060791 64.0 275.056488 196.0 285.040588 594.0 286.044708 72.0 299.056213 57.0 303.050598 449.0 303.064911 55.0 304.053406 83.0 315.338013 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336423 PEPMASS=362.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 169.0532 Da; putative annotation: N/A; putative formula: C4H7N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_O:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336423 SCANS=14884 55.604801 31.0 55.685699 32.0 55.961899 27.0 59.013302 149.0 63.6549 28.0 67.707397 36.0 71.013298 55.0 72.992699 157.0 73.029099 42.0 76.0821 35.0 79.957001 135.0 83.049797 33.0 85.028999 183.0 89.0242 73.0 96.960098 39.0 100.700401 33.0 101.024498 46.0 103.0037 59.0 106.9813 42.0 113.024803 484.0 124.007301 254.0 125.236603 39.0 131.035507 76.0 142.065994 40.0 149.084106 29.0 158.979401 44.0 162.0233 128.0 164.927704 71.0 173.925598 37.0 175.025696 63.0 185.118896 189.0 186.055695 38.0 193.035599 638.0 195.0233 42.0 222.044296 359.0 233.121704 39.0 239.480194 49.0 262.058807 54.0 268.011292 44.0 268.039001 188.0 283.061401 441.0 293.145691 44.0 352.6297 36.0 361.221588 51.0 362.1651 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336424 PEPMASS=987.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.1388 Da; putative annotation: N/A; putative formula: C36H35N4O13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336424 SCANS=14885 69.034599 38.0 71.014 443.0 72.993401 39.0 73.029503 65.0 78.959297 76.0 79.639999 26.0 81.034401 29.0 83.014198 70.0 85.029503 133.0 89.024498 178.0 95.014 41.0 97.029701 87.0 101.024399 283.0 113.0242 133.0 119.035301 33.0 125.0243 58.0 131.035599 34.0 143.035004 69.0 156.945602 37.0 161.045303 492.0 179.050797 257.0 221.045593 159.0 222.550507 31.0 263.040802 77.0 281.049805 47.0 327.227112 28.0 341.062286 107.0 351.224213 28.0 383.008606 32.0 383.022705 17.0 383.066498 999.0 406.7883 28.0 425.069885 49.0 436.174286 34.0 443.078705 41.0 485.085114 211.0 545.008606 32.0 545.094482 390.0 587.104919 56.0 619.032471 31.0 707.136902 311.0 765.975586 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336425 PEPMASS=231.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336425 SCANS=14886 57.033901 10.0 58.005299 15.0 59.013199 158.0 69.033997 23.0 71.013199 28.0 72.992599 32.0 83.013702 20.0 85.029198 65.0 101.024498 18.0 129.018799 10.0 131.035004 161.0 149.045593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336426 PEPMASS=537.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:102040"" (delta mass: 196.0695 Da; putative annotation: N/A; putative formula: C5H12N2O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOH_62_1_740_sub:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336426 SCANS=14887 59.013 129.0 81.780899 129.0 89.023102 289.0 100.231102 95.0 131.029007 69.0 149.046799 712.0 191.047302 69.0 232.169907 123.0 242.807999 133.0 248.6521 75.0 253.508896 73.0 255.102402 67.0 257.110687 73.0 257.496613 142.0 264.596497 192.0 270.123108 85.0 270.796387 65.0 272.05011 101.0 276.973389 95.0 289.519104 83.0 293.044189 91.0 295.096985 101.0 298.076813 111.0 310.750305 113.0 311.095093 271.0 311.140289 65.0 312.086304 93.0 312.166992 83.0 314.933014 77.0 325.109985 99.0 325.226196 89.0 326.109497 406.0 326.227509 107.0 326.249786 142.0 326.461395 103.0 327.101501 135.0 328.147888 79.0 330.119904 75.0 341.13501 999.0 341.190887 166.0 341.512512 67.0 342.139313 67.0 342.251709 81.0 343.146912 65.0 358.089813 69.0 432.830811 91.0 437.078705 73.0 472.808411 87.0 482.740692 121.0 492.837189 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336427 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 133.0375 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F7:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336427 SCANS=14888 53.7948 85.0 59.0131 679.0 61.608799 86.0 71.013298 596.0 71.9897 92.0 73.005898 77.0 85.931297 87.0 89.024002 999.0 89.156998 98.0 101.024002 140.0 109.842796 82.0 113.024902 158.0 119.034798 97.0 179.056702 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336428 PEPMASS=854.708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 675.6517 Da; putative annotation: N/A; putative formula: C44H85NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336428 SCANS=14889 71.012497 139.0 87.0075 16.0 89.023201 393.0 101.0233 233.0 113.023399 111.0 119.033997 200.0 131.034103 32.0 143.034195 69.0 149.0448 27.0 161.0448 75.0 179.055405 186.0 309.278503 35.0 365.339813 19.0 383.35141 16.0 411.382385 14.0 674.644592 324.0 692.654785 39.0 786.63678 29.0 794.571899 11.0 808.66748 14.0 854.708191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336429 PEPMASS=547.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Ferulic acid (delta mass: 354.1854 Da; putative annotation: N/A; putative formula: C21H27N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:2525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336429 SCANS=14890 53.663898 38.0 57.915901 41.0 58.5466 38.0 63.882198 38.0 82.217796 43.0 82.803101 55.0 103.3302 51.0 126.903603 118.0 134.035904 147.0 149.059494 158.0 178.026794 169.0 193.049805 999.0 353.963287 53.0 358.772888 63.0 393.702515 59.0 471.520386 54.0 488.221985 104.0 497.486115 55.0 503.245911 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336430 PEPMASS=491.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.2928 Da; putative annotation: N/A; putative formula: C23H38O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_04-03:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336430 SCANS=14891 50.979599 42.0 51.904202 42.0 54.979401 43.0 56.477501 47.0 56.847401 46.0 57.377899 45.0 59.013302 408.0 59.178799 54.0 61.030499 55.0 65.534203 58.0 71.013496 273.0 71.301598 53.0 73.029099 210.0 73.8638 51.0 74.187599 55.0 76.149597 60.0 85.029198 170.0 86.870697 60.0 95.013702 72.0 96.9599 80.0 97.029503 76.0 101.024399 877.0 103.861702 56.0 113.024498 727.0 127.9562 56.0 143.101105 61.0 150.068893 264.0 152.996002 115.0 161.0457 999.0 162.068802 319.0 163.076706 458.0 176.084106 62.0 177.0923 591.0 178.095596 118.0 192.872192 67.0 225.007996 129.0 233.308807 56.0 237.651794 79.0 311.262787 69.0 313.239014 193.0 314.242493 82.0 339.157013 61.0 342.847687 61.0 352.891388 69.0 447.347107 74.0 473.327698 174.0 474.332092 89.0 491.283813 65.0 491.336914 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336431 PEPMASS=466.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 270.2428 Da; putative annotation: N/A; putative formula: C14H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVWT_2d_2_Lipid_054_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336431 SCANS=14892 139.999893 76.0 154.624893 40.0 196.057495 999.0 197.059006 327.0 198.141907 27.0 267.26889 39.0 268.329987 97.0 402.167206 48.0 403.390015 54.0 404.357513 986.0 405.280212 219.0 422.301208 16.0 423.446503 38.0 447.363586 20.0 465.386597 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336432 PEPMASS=898.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 587.1928 Da; putative annotation: N/A; putative formula: C22H34N7O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:9006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336432 SCANS=14893 51.979301 22.0 53.922298 22.0 64.754601 22.0 69.374802 28.0 81.658699 23.0 83.049698 195.0 88.825104 25.0 91.127502 27.0 91.912903 106.0 93.034103 38.0 94.2388 28.0 94.8759 24.0 95.807404 24.0 96.459503 23.0 100.245102 23.0 105.378601 28.0 108.758202 30.0 121.029297 127.0 125.0243 32.0 136.321899 32.0 137.521896 25.0 147.092606 27.0 167.034805 163.0 190.095306 30.0 193.9189 34.0 195.428207 29.0 205.0867 270.0 206.090393 87.0 234.929703 29.0 247.757599 28.0 249.659393 28.0 273.076508 268.0 274.080597 111.0 300.027588 81.0 300.999786 31.0 301.031403 82.0 302.033691 29.0 311.109802 50.0 311.128815 999.0 311.147186 48.0 312.13269 281.0 319.895905 30.0 433.07901 42.0 434.081299 44.0 827.212219 30.0 837.956421 35.0 864.628418 33.0 892.946594 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336433 PEPMASS=571.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 312.0283 Da; putative annotation: N/A; putative formula: C10H20N2O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336433 SCANS=14894 96.968803 166.0 168.993103 47.0 198.918198 66.0 199.004898 329.0 240.932602 109.0 241.018097 36.0 259.025513 460.0 289.038208 909.0 360.974487 206.0 360.996887 133.0 390.978912 92.0 571.043396 896.0 571.062073 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336434 PEPMASS=490.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 261.0257 Da; putative annotation: N/A; putative formula: C9H7N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336434 SCANS=14895 78.9617 73.0 96.968597 621.0 128.033401 93.0 138.980103 179.0 211.002808 360.0 229.001007 83.0 229.013702 354.0 230.013199 251.0 242.065704 257.0 259.024506 752.0 260.025085 999.0 260.074493 89.0 271.028412 91.0 306.072998 96.0 490.040894 183.0 490.0914 427.0 490.100006 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336435 PEPMASS=425.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 84.0584 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336435 SCANS=14896 54.484299 17.0 54.696999 16.0 59.013 178.0 62.305199 17.0 64.7164 18.0 71.013 201.0 75.008003 18.0 83.013 134.0 85.028702 49.0 87.008003 196.0 88.743797 16.0 89.023697 242.0 89.104797 16.0 95.012901 25.0 96.008202 27.0 97.028503 18.0 99.299896 18.0 101.023598 176.0 101.060097 999.0 113.019997 26.0 113.023804 303.0 115.075798 291.0 119.034103 75.0 125.023804 20.0 125.059898 31.0 127.598 17.0 131.034103 21.0 141.0186 29.0 143.034393 102.0 143.070801 65.0 148.459 18.0 156.424805 20.0 161.045197 101.0 179.055603 84.0 185.683304 19.0 203.0914 21.0 224.409302 21.0 267.272705 17.0 323.099213 164.0 341.109009 208.0 425.167114 76.0 425.267792 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336436 PEPMASS=825.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 664.3256 Da; putative annotation: N/A; putative formula: C39H52O5S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336436 SCANS=14897 59.012901 418.0 59.721199 48.0 60.672199 47.0 70.681198 55.0 71.013 383.0 73.028603 233.0 83.013 76.0 85.028702 142.0 89.023499 380.0 92.524902 56.0 101.023598 999.0 112.373596 60.0 113.023697 252.0 114.930496 57.0 115.0392 70.0 117.100502 54.0 119.014999 51.0 119.034203 234.0 131.033997 83.0 131.148605 52.0 143.034103 259.0 161.044998 193.0 163.060501 107.0 202.411407 62.0 205.071701 90.0 218.120895 57.0 247.082001 105.0 285.487305 61.0 481.281708 123.0 554.789978 72.0 643.334412 180.0 789.393127 886.0 825.367493 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336437 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 144.0418 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:3618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336437 SCANS=14898 79.018501 58.0 83.0149 33.0 95.013802 78.0 107.014 148.0 109.029602 62.0 123.009003 64.0 125.024002 91.0 127.749298 37.0 135.008102 63.0 149.024399 51.0 151.003296 59.0 153.019501 999.0 203.478607 40.0 226.648499 41.0 297.061615 463.0 297.15271 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336438 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olodaterol (delta mass: 60.0316 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:5961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336438 SCANS=14899 148.740097 65.0 148.751404 68.0 152.062302 57.0 169.044998 74.0 173.5298 416.0 173.548798 990.0 175.335007 67.0 199.244095 64.0 222.180603 65.0 240.364304 69.0 240.649399 67.0 385.185699 999.0 386.189209 129.0 403.195587 290.0 417.214508 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336439 PEPMASS=321.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336439 SCANS=14900 109.028801 59.0 111.008301 35.0 122.417503 16.0 125.024002 38.0 137.023804 40.0 139.003006 55.0 141.018402 101.0 148.744293 19.0 149.023499 135.0 151.038895 22.0 153.018402 373.0 154.998306 49.0 160.117096 19.0 161.023605 45.0 162.031494 25.0 163.039398 31.0 165.0186 23.0 167.034805 44.0 168.997894 36.0 169.013199 729.0 170.017197 28.0 173.537094 248.0 173.555405 47.0 175.039093 62.0 177.018799 35.0 179.0336 22.0 182.266098 24.0 183.029404 47.0 189.054993 30.0 193.013397 62.0 194.020599 26.0 195.029999 42.0 199.0401 24.0 205.050293 70.0 215.070999 50.0 217.049606 110.0 231.028702 125.0 231.065201 74.0 233.045898 23.0 235.059799 60.0 241.049805 78.0 253.934692 22.0 259.060089 191.0 259.108185 25.0 275.055908 51.0 277.070007 102.0 283.880707 20.0 285.039307 90.0 303.05011 999.0 304.05661 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336440 PEPMASS=322.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 102.0273 Da; putative annotation: N/A; putative formula: H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_4:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336440 SCANS=14901 51.504601 91.0 57.0536 104.0 59.012501 526.0 71.012398 145.0 73.027901 608.0 82.787903 101.0 89.284698 104.0 100.039001 999.0 101.023201 425.0 119.033997 233.0 133.991592 97.0 149.619995 101.0 154.342499 121.0 179.865906 121.0 243.115601 115.0 274.017212 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336441 PEPMASS=421.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336441 SCANS=14902 148.955704 92.0 174.955597 16.0 189.055099 18.0 190.062805 13.0 201.055206 20.0 211.0401 34.0 212.047501 35.0 213.054901 36.0 214.062698 15.0 216.943893 48.0 217.050003 18.0 218.0578 12.0 219.065994 17.0 229.050705 132.0 230.058395 39.0 231.066299 70.0 232.074402 14.0 240.043304 47.0 241.0504 13.0 241.086807 18.0 242.058304 12.0 245.082199 37.0 257.046692 40.0 258.052612 29.0 259.060913 31.0 259.096588 51.0 260.068909 26.0 275.130188 13.0 281.118805 21.0 284.930206 15.0 287.092407 131.0 290.041992 13.0 297.109406 11.0 299.128815 102.0 303.124207 15.0 315.122498 14.0 317.139313 320.0 327.123688 79.0 345.134308 999.0 377.160614 339.0 389.124603 50.0 421.150787 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336442 PEPMASS=567.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 388.154 Da; putative annotation: N/A; putative formula: C14H26N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096873_n:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336442 SCANS=14903 54.408199 90.0 55.098099 95.0 59.012501 999.0 71.012398 571.0 72.991798 119.0 79.096397 111.0 85.027901 201.0 87.007401 965.0 87.054199 108.0 89.022903 556.0 104.845901 148.0 151.830002 113.0 181.085999 221.0 241.108505 197.0 271.098511 156.0 354.110596 226.0 369.134491 605.0 381.135986 142.0 405.159485 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336443 PEPMASS=481.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Sialylgalactose (delta mass: 11.5051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:6418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336443 SCANS=14904 87.007401 15.0 170.051498 21.0 258.963501 21.0 290.088013 99.0 306.121307 35.0 308.095886 51.0 437.262909 11.0 463.986115 40.0 470.144104 382.0 480.122986 23.0 481.154205 29.0 481.188812 73.0 481.209808 47.0 481.232391 87.0 481.260101 113.0 481.307587 26.0 481.343597 41.0 481.417694 12.0 481.4375 52.0 481.656006 999.0 481.745697 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336444 PEPMASS=283.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clothianidin (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix5_neg:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336444 SCANS=14905 95.025002 50.0 97.470398 10.0 111.002197 187.0 117.9524 39.0 122.036102 16.0 137.0056 10.0 139.026306 74.0 150.000702 93.0 151.008698 40.0 165.024002 250.0 166.032104 109.0 168.023895 36.0 195.022202 14.0 212.024994 82.0 248.002106 999.0 248.008804 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336445 PEPMASS=489.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 322.0649 Da; putative annotation: N/A; putative formula: C13H15N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336445 SCANS=14906 57.0331 22.0 60.1474 12.0 61.311798 10.0 61.9869 95.0 65.918098 12.0 77.406502 11.0 81.033203 41.0 83.012299 75.0 90.880501 13.0 92.173897 30.0 92.179901 27.0 102.786301 13.0 109.028198 55.0 123.0439 266.0 124.047302 65.0 125.023201 347.0 126.026497 52.0 129.975403 23.0 134.829498 13.0 135.043793 31.0 146.964905 25.0 148.955795 21.0 165.018402 15.0 167.033997 999.0 167.048492 30.0 168.037399 227.0 168.050598 23.0 169.038803 27.0 179.033997 24.0 187.039398 15.0 228.075607 16.0 231.690598 14.0 245.083099 18.0 271.062714 41.0 272.064697 18.0 289.071991 771.0 290.075592 331.0 291.077515 55.0 327.0271 49.0 451.124695 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336446 PEPMASS=621.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 292.0919 Da; putative annotation: N/A; putative formula: C11H12N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336446 SCANS=14907 51.969398 44.0 52.175301 38.0 52.7728 46.0 55.245602 41.0 57.033901 48.0 57.8937 38.0 59.013199 63.0 61.393902 43.0 62.632801 55.0 65.060204 41.0 69.894402 41.0 77.010399 49.0 79.6371 46.0 80.166901 59.0 89.024101 79.0 103.095802 50.0 109.029297 91.0 113.962303 49.0 121.029503 313.0 125.024498 73.0 149.060806 193.0 165.055496 418.0 168.982498 47.0 169.014404 96.0 173.429596 62.0 179.071198 999.0 180.074097 64.0 185.570801 53.0 194.519501 59.0 205.087494 86.0 263.241211 58.0 285.040497 72.0 311.129303 151.0 329.139709 656.0 330.143311 180.0 509.068695 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336447 PEPMASS=435.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 92.026 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336447 SCANS=14908 50.211601 65.0 50.914799 65.0 58.005402 148.0 59.013199 701.0 66.889702 68.0 71.013298 911.0 72.992599 248.0 78.958603 685.0 79.040703 72.0 83.027199 75.0 85.029297 173.0 87.008598 134.0 89.0242 889.0 90.827301 71.0 93.035103 77.0 95.013603 125.0 101.024399 467.0 108.022003 139.0 109.029404 270.0 113.024399 336.0 117.034698 138.0 119.035103 509.0 120.650703 76.0 124.016998 94.0 137.024796 111.0 143.034805 118.0 145.029694 645.0 146.037506 189.0 152.995697 674.0 153.019608 130.0 154.998993 76.0 161.024704 723.0 161.046005 177.0 162.032394 999.0 176.531204 74.0 177.056 656.0 177.641296 73.0 179.056305 639.0 180.043198 377.0 190.997101 68.0 195.066605 219.0 205.014496 300.0 357.118286 442.0 375.129791 170.0 390.458405 73.0 435.092896 263.0 435.24411 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336448 PEPMASS=483.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 142.3311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336448 SCANS=14909 59.012501 290.0 89.022797 36.0 94.923698 11.0 113.022797 11.0 119.033501 20.0 141.016205 990.0 152.9944 13.0 161.044205 15.0 179.055801 94.0 227.201401 15.0 255.232101 83.0 283.265503 18.0 303.232513 13.0 341.10849 999.0 363.091187 56.0 401.065613 10.0 423.114197 65.0 483.270294 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336449 PEPMASS=690.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 497.2703 Da; putative annotation: N/A; putative formula: C16H43N11O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336449 SCANS=14910 72.995399 32.0 73.029701 18.0 85.026703 16.0 95.012398 26.0 99.118103 32.0 101.023697 66.0 103.005096 56.0 103.036102 29.0 109.029602 35.0 113.0252 200.0 119.035103 81.0 127.039803 82.0 129.016006 21.0 131.037003 217.0 133.016098 88.0 143.033905 25.0 151.041107 40.0 157.014206 50.0 161.046494 101.0 163.023804 57.0 175.030502 41.0 179.056107 44.0 193.036102 999.0 195.067505 19.0 205.035294 28.0 205.077805 66.0 273.093994 83.0 307.108093 61.0 338.185303 46.0 340.172699 39.0 349.115601 21.0 367.127289 25.0 435.153107 727.0 436.151398 53.0 439.323486 468.0 439.68219 23.0 453.177094 18.0 477.246613 19.0 501.330994 60.0 546.758972 21.0 615.203979 26.0 637.274109 53.0 644.353577 19.0 646.285217 67.0 666.566895 20.0 667.298706 366.0 667.796204 141.0 670.187988 20.0 677.367798 166.0 678.355774 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336450 PEPMASS=550.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 330.1447 Da; putative annotation: N/A; putative formula: C23H22S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336450 SCANS=14911 50.398602 15.0 51.133999 16.0 57.909599 20.0 59.012299 387.0 64.1408 17.0 65.243301 19.0 71.012398 45.0 83.012802 26.0 89.023102 311.0 92.658699 23.0 98.4841 19.0 100.032501 25.0 100.039101 999.0 101.023102 682.0 112.962601 19.0 119.033798 486.0 140.460297 20.0 142.049896 98.0 153.102203 21.0 160.060394 113.0 177.102905 79.0 195.113602 345.0 239.104004 141.0 259.201294 23.0 266.926392 19.0 285.14679 161.0 326.998505 21.0 329.135712 216.0 460.195587 92.0 550.228271 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336451 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 74.0469 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-31_NEG:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336451 SCANS=14912 95.050102 34.0 97.066002 558.0 141.056 34.0 159.066193 999.0 159.076294 23.0 196.934601 13.0 215.092697 38.0 217.967194 30.0 233.154205 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336452 PEPMASS=573.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 380.1678 Da; putative annotation: N/A; putative formula: C14H24N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ153_neg_1:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336452 SCANS=14913 57.0336 156.0 59.012901 555.0 60.494202 118.0 61.582001 119.0 71.0131 694.0 72.992203 563.0 73.028503 246.0 75.007698 932.0 79.048103 113.0 80.915802 206.0 83.049797 122.0 85.023598 108.0 85.028397 753.0 85.216797 128.0 87.007698 360.0 89.023499 215.0 96.959099 212.0 99.506302 127.0 101.023102 173.0 113.023499 916.0 115.920303 131.0 117.018898 148.0 120.266197 117.0 125.096603 214.0 129.866196 129.0 143.855698 131.0 193.036102 203.0 218.6474 948.0 303.154785 265.0 424.726196 126.0 437.791107 123.0 547.863586 135.0 573.198975 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336453 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 222.0738 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336453 SCANS=14914 58.005299 67.0 59.010399 15.0 59.013199 288.0 69.034103 99.0 71.013298 388.0 72.992798 88.0 76.420403 13.0 76.677696 12.0 83.013496 26.0 85.028999 80.0 87.008499 36.0 87.0448 13.0 89.0242 339.0 93.149101 12.0 95.013702 27.0 101.0243 252.0 113.024399 119.0 119.034798 169.0 131.034897 15.0 143.034897 25.0 161.045105 25.0 179.055695 27.0 183.011902 183.0 197.027298 18.0 254.666504 12.0 300.484192 13.0 311.098206 999.0 311.168304 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336454 PEPMASS=737.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 380.0923 Da; putative annotation: N/A; putative formula: C23H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D8_678:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336454 SCANS=14915 50.6241 35.0 59.012798 206.0 63.744999 32.0 71.013199 128.0 71.066498 29.0 73.028397 38.0 75.008003 293.0 85.029503 38.0 89.024002 70.0 91.889503 55.0 95.369598 42.0 101.024399 68.0 107.907204 35.0 127.585899 36.0 128.351303 44.0 129.019196 111.0 132.753494 39.0 142.839493 47.0 151.792007 40.0 357.103485 999.0 357.145386 80.0 379.07489 50.0 406.113403 37.0 558.417725 41.0 723.344971 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336455 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rhizonic acid (delta mass: 192.4337 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S038:scan:11445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336455 SCANS=14916 106.040703 34.0 113.022697 96.0 135.045303 826.0 136.054398 415.0 137.057495 117.0 151.080307 193.0 152.076904 82.0 167.027298 150.0 175.023697 175.0 178.050507 66.0 188.041901 68.0 193.045303 81.0 195.066803 999.0 196.066299 280.0 197.072098 163.0 201.053696 24.0 205.056793 48.0 207.065598 47.0 210.074097 48.0 211.093002 145.0 213.114502 73.0 216.060501 98.0 218.083801 49.0 315.119385 118.0 337.202606 122.0 347.05069 124.0 376.134186 64.0 381.078186 129.0 381.091187 48.0 381.115387 162.0 381.19339 161.0 382.055115 32.0 383.095001 534.0 383.130096 32.0 383.201813 195.0 383.225494 65.0 384.04599 33.0 384.094391 324.0 384.121185 163.0 385.016998 65.0 385.080688 163.0 385.109406 263.0 385.131409 294.0 385.178711 308.0 386.113708 211.0 386.183594 33.0 387.089203 65.0 387.140808 424.0 387.156189 391.0 387.19339 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336456 PEPMASS=473.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 104.0104 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:9152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336456 SCANS=14917 96.972702 63.0 113.069801 102.0 117.031403 52.0 129.104095 54.0 157.092606 80.0 171.103699 125.0 185.165802 163.0 186.038803 109.0 201.057602 305.0 213.119904 93.0 213.515701 47.0 216.080597 94.0 217.044296 47.0 265.053406 104.0 276.037506 80.0 279.015289 53.0 281.049988 147.0 291.029694 82.0 295.052307 82.0 296.138214 110.0 299.103912 55.0 308.04361 84.0 309.046387 210.0 311.114105 141.0 323.062805 86.0 325.109314 58.0 328.115295 87.0 337.086609 205.0 339.087799 999.0 339.109497 59.0 354.108093 646.0 369.140503 261.0 385.184814 125.0 385.213898 94.0 393.197998 63.0 397.129608 254.0 401.168701 96.0 409.122192 32.0 410.234802 65.0 412.059204 97.0 427.16391 412.0 429.154907 66.0 437.212311 67.0 437.241791 67.0 455.185608 136.0 473.121704 104.0 473.135498 104.0 473.164307 330.0 473.210785 69.0 473.240509 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336457 PEPMASS=329.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 165.0428 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:741_1mgmL_neg:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336457 SCANS=14918 59.188301 70.0 62.7388 75.0 69.497498 69.0 70.097702 74.0 82.301102 86.0 84.771797 77.0 94.0289 116.0 108.044502 204.0 111.638496 73.0 120.044197 218.0 132.482697 77.0 147.044098 223.0 151.050507 184.0 152.034393 85.0 164.034805 158.0 164.070908 999.0 166.623001 86.0 222.185593 174.0 222.210205 149.0 329.115387 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336458 PEPMASS=1131.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 566.1657 Da; putative annotation: N/A; putative formula: C27H36O7P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_BA12_01_3328:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336458 SCANS=14919 113.025597 15.0 117.036301 61.0 119.049896 174.0 121.030502 41.0 125.060097 12.0 127.041397 51.0 135.046005 23.0 145.029999 441.0 146.033005 16.0 147.048599 10.0 149.059998 11.0 151.080704 18.0 162.033798 27.0 163.041702 484.0 164.041794 30.0 165.019394 111.0 166.035599 12.0 171.030899 36.0 177.057007 999.0 178.056702 11.0 179.057999 88.0 187.045395 39.0 191.074905 14.0 195.0672 198.0 196.073593 19.0 207.025497 12.0 221.046402 804.0 222.047806 64.0 223.0737 18.0 231.067093 56.0 232.069504 13.0 237.077301 12.0 239.059204 12.0 265.087494 20.0 267.06601 32.0 283.0979 14.0 285.070312 10.0 315.083496 36.0 341.110107 31.0 359.113312 50.0 401.10379 58.0 403.100098 14.0 565.160217 383.0 566.157776 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336459 PEPMASS=736.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 575.9024 Da; putative annotation: N/A; putative formula: C6H18N2O17P6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:7292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336459 SCANS=14920 54.0005 151.0 55.7397 150.0 59.0126 938.0 71.012497 653.0 73.028099 305.0 78.957603 569.0 83.012497 280.0 85.028198 271.0 89.023003 513.0 90.526001 142.0 95.566803 156.0 97.027901 172.0 101.023102 999.0 113.023003 566.0 117.375504 149.0 121.980301 172.0 131.034103 164.0 141.241394 129.0 142.049393 280.0 152.994293 327.0 154.0495 356.0 161.044205 284.0 205.070694 784.0 212.403503 161.0 215.747498 642.0 238.890701 195.0 241.216003 161.0 255.232498 356.0 281.049713 143.0 281.247986 279.0 283.263214 229.0 284.597198 389.0 300.1745 150.0 323.421509 170.0 365.624512 200.0 394.366699 211.0 510.179596 358.0 541.711182 167.0 542.511719 158.0 547.786377 193.0 570.200195 361.0 658.631714 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336460 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 171.4596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S060:scan:7343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336460 SCANS=14921 104.054298 158.0 113.028297 155.0 119.049202 57.0 131.039307 142.0 132.048096 48.0 159.033295 762.0 160.039703 999.0 161.037292 56.0 161.047699 79.0 175.024094 605.0 176.032898 111.0 194.048401 145.0 327.012909 113.0 330.075592 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336461 PEPMASS=551.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 398.157 Da; putative annotation: N/A; putative formula: C19H26O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run938:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336461 SCANS=14922 59.013199 100.0 69.034103 154.0 71.013397 200.0 72.992599 47.0 73.028999 42.0 79.0186 62.0 81.034203 38.0 85.029198 246.0 87.008499 51.0 89.024399 97.0 93.034401 41.0 95.013702 344.0 97.029503 107.0 101.024498 143.0 103.0037 44.0 103.040199 74.0 107.013901 97.0 108.021797 550.0 109.029503 314.0 113.024498 34.0 119.035103 58.0 121.029602 297.0 123.008797 297.0 125.024498 229.0 127.039803 32.0 134.037506 43.0 135.009003 160.0 137.024506 549.0 149.024994 93.0 150.031906 80.0 152.011307 106.0 153.019394 680.0 160.016495 47.0 161.024704 36.0 163.061401 102.0 165.055099 74.0 169.065903 72.0 176.046997 31.0 193.050598 71.0 195.065903 48.0 197.060699 402.0 213.056 162.0 215.071396 40.0 235.0616 37.0 243.066299 999.0 247.082001 40.0 297.060699 32.0 307.104889 37.0 443.119598 540.0 551.172913 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336462 PEPMASS=396.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 203.0796 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_69:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336462 SCANS=14923 59.014198 713.0 71.015404 294.0 72.990799 501.0 72.994598 472.0 73.030899 301.0 81.091499 249.0 85.028603 295.0 101.019798 248.0 101.026199 407.0 113.024597 999.0 127.951897 231.0 131.030396 244.0 193.028595 958.0 193.050095 504.0 233.342896 258.0 239.423203 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336463 PEPMASS=307.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 113.9929 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_1:scan:5162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336463 SCANS=14924 59.012798 57.0 61.987301 12.0 68.994598 274.0 71.012703 33.0 72.991997 100.0 73.028702 21.0 75.007599 14.0 79.956299 12.0 80.964104 59.0 83.012802 22.0 85.028397 51.0 87.007599 21.0 89.0233 65.0 99.007698 12.0 101.023102 52.0 103.002403 52.0 111.007401 29.0 112.957901 10.0 112.9655 16.0 112.977303 13.0 112.984398 999.0 113.0075 13.0 113.023201 123.0 129.018204 23.0 131.014694 31.0 131.033798 56.0 157.012802 13.0 159.065506 27.0 166.049301 16.0 174.058197 22.0 175.0242 22.0 175.060394 16.0 193.0345 474.0 193.070404 38.0 194.037903 23.0 203.036102 19.0 204.648102 11.0 213.040298 14.0 216.989197 13.0 218.048294 16.0 225.087402 10.0 226.071594 12.0 266.984985 47.0 286.99231 12.0 307.011993 12.0 307.060394 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336464 PEPMASS=461.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 268.0809 Da; putative annotation: N/A; putative formula: C10H12N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336464 SCANS=14925 53.277 85.0 59.013599 999.0 65.043503 99.0 70.063904 98.0 71.013802 823.0 72.993202 546.0 73.207497 94.0 75.008904 200.0 78.959297 475.0 79.8797 120.0 85.0299 544.0 91.995697 166.0 103.004501 179.0 106.459198 127.0 113.0252 249.0 150.944107 126.0 193.036102 542.0 230.811295 116.0 267.072906 481.0 315.54361 120.0 386.222809 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336465 PEPMASS=365.884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 204.8388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336465 SCANS=14926 71.012497 125.0 71.013 235.0 71.013603 345.0 71.014198 317.0 71.014702 196.0 71.015297 84.0 73.029404 81.0 85.029198 78.0 101.022102 85.0 101.023003 160.0 101.024002 234.0 101.025002 213.0 101.025902 131.0 103.919899 94.0 103.920898 82.0 113.022202 107.0 113.023399 180.0 113.024498 221.0 113.025703 164.0 113.026802 92.0 132.041 154.0 132.042404 435.0 132.0439 752.0 132.045303 999.0 132.046707 800.0 132.048203 470.0 132.049606 157.0 146.957306 93.0 146.959 175.0 146.960602 254.0 146.962296 229.0 146.964005 140.0 159.029099 74.0 161.041504 152.0 161.043396 263.0 161.045303 350.0 161.047302 280.0 161.049194 164.0 174.949097 103.0 174.951294 315.0 174.953506 562.0 174.955704 768.0 174.957901 636.0 174.960098 378.0 174.962296 137.0 235.918701 70.0 235.922104 121.0 235.925507 159.0 235.929001 125.0 235.932404 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336466 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 280.1105 Da; putative annotation: N/A; putative formula: C10H22N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C10_Hand_swab_Mango_170406184650:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336466 SCANS=14927 58.005001 33.0 59.013302 297.0 71.013199 167.0 71.0494 14.0 73.028702 86.0 81.033798 56.0 83.012802 14.0 85.0289 57.0 87.008301 15.0 89.0242 93.0 95.013397 13.0 99.044899 289.0 101.024399 85.0 113.024498 45.0 117.055901 48.0 119.035202 21.0 138.031601 13.0 139.0401 12.0 161.025101 14.0 199.077805 47.0 211.077103 400.0 212.084503 20.0 225.092606 32.0 251.107895 12.0 255.102707 240.0 267.1008 11.0 293.119202 12.0 301.094299 14.0 311.130615 218.0 329.137787 108.0 331.152496 14.0 491.196808 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336467 PEPMASS=545.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 42.0049 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336467 SCANS=14928 59.012501 452.0 60.575401 61.0 69.033302 60.0 69.246696 344.0 71.012398 191.0 72.991501 59.0 74.778397 50.0 83.823402 43.0 85.028503 74.0 89.023102 65.0 96.777702 126.0 101.022797 94.0 111.992104 43.0 113.023598 46.0 123.043701 64.0 337.070892 70.0 352.099609 43.0 367.119507 72.0 530.140198 124.0 545.167114 999.0 545.250183 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336468 PEPMASS=649.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.1581 Da; putative annotation: N/A; putative formula: C23H30N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:6128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336468 SCANS=14929 59.0131 17.0 69.033997 11.0 71.013397 137.0 72.992699 135.0 73.029198 67.0 75.008301 11.0 85.029198 110.0 87.0084 15.0 89.0243 14.0 95.013496 22.0 99.008499 35.0 101.024399 80.0 103.0401 15.0 113.024498 298.0 115.0037 41.0 129.019302 111.0 131.035004 216.0 149.045395 11.0 157.014297 100.0 175.024796 572.0 221.066193 13.0 649.183289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336469 PEPMASS=417.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 224.1769 Da; putative annotation: N/A; putative formula: C14H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336469 SCANS=14930 57.0331 210.0 59.012501 751.0 61.3009 89.0 71.012398 736.0 72.9916 565.0 73.027901 193.0 75.007301 591.0 76.968903 96.0 79.075897 109.0 85.028 999.0 87.007202 372.0 89.022903 214.0 99.007896 160.0 101.023003 167.0 103.002296 232.0 107.2313 116.0 113.022903 840.0 131.0336 111.0 164.872406 103.0 226.536606 148.0 240.372803 115.0 241.180099 243.0 257.977386 119.0 283.820099 116.0 330.926697 146.0 352.030701 117.0 417.209808 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336470 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 84.0364 Da; putative annotation: N/A; putative formula: C8H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336470 SCANS=14931 63.023899 866.0 65.003197 978.0 68.9981 184.0 83.013802 759.0 107.013901 999.0 108.021698 269.0 123.008797 123.0 136.016693 134.0 141.070999 212.0 145.065903 763.0 151.003693 721.0 164.011505 103.0 169.065994 216.0 171.045197 954.0 172.052994 193.0 185.060898 426.0 187.134003 110.0 202.078796 624.0 202.095703 121.0 213.055801 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336471 PEPMASS=573.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 412.3701 Da; putative annotation: N/A; putative formula: C29H48O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:22517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336471 SCANS=14932 59.016499 636.0 71.016502 313.0 73.031998 326.0 83.014702 84.0 85.031303 384.0 87.011703 22.0 89.024597 186.0 95.018402 68.0 99.010101 70.0 101.025101 902.0 102.024902 47.0 113.024803 539.0 119.0345 139.0 125.024399 104.0 161.0401 88.0 161.047897 235.0 273.1828 38.0 277.222412 116.0 279.216614 77.0 279.235687 639.0 293.209808 337.0 311.238892 368.0 573.410278 999.0 573.471619 694.0 573.550476 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336472 PEPMASS=703.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 267.0759 Da; putative annotation: N/A; putative formula: C13H9N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336472 SCANS=14933 119.050797 43.0 145.029694 36.0 273.15979 12.0 290.187012 44.0 316.165894 431.0 317.168488 15.0 436.225006 999.0 437.228485 74.0 580.248718 19.0 703.324829 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336473 PEPMASS=255.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Ethyltryptamine (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16500_NEG:scan:3684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336473 SCANS=14934 85.065498 28.0 87.008499 66.0 104.995499 32.0 115.087997 15.0 125.097298 52.0 129.055801 611.0 137.024399 106.0 141.128403 27.0 142.992493 45.0 143.107803 26.0 143.143707 11.0 151.018097 21.0 152.996704 21.0 158.951202 21.0 166.993393 18.0 169.087097 129.0 169.123093 57.0 170.987503 140.0 175.002502 13.0 187.097794 575.0 187.134003 999.0 190.994507 35.0 193.123093 33.0 194.988495 34.0 197.003799 18.0 209.079102 20.0 211.134399 80.0 211.170197 20.0 214.994202 49.0 235.000107 18.0 237.113403 11.0 254.987 31.0 255.009399 17.0 255.086395 22.0 255.123199 141.0 255.1604 89.0 255.233795 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336474 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336474 SCANS=14935 84.045197 59.0 87.925003 37.0 108.045502 459.0 120.939598 32.0 122.061401 26.0 123.045601 17.0 123.946297 38.0 124.077103 35.0 125.024399 31.0 125.942101 49.0 137.048203 20.0 138.092697 23.0 148.076904 48.0 150.056107 999.0 166.087296 59.0 168.066803 151.0 210.076904 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336475 PEPMASS=315.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 136.127 Da; putative annotation: N/A; putative formula: C10H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336475 SCANS=14936 59.014198 554.0 71.014099 999.0 73.030098 369.0 75.358002 155.0 84.873001 144.0 85.0299 222.0 89.024803 278.0 94.609703 162.0 101.024902 769.0 113.0252 410.0 161.046295 209.0 162.617706 147.0 190.365097 156.0 219.100693 209.0 247.096695 880.0 300.062988 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336476 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 176.0687 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336476 SCANS=14937 55.0177 25.0 57.033298 52.0 59.0126 630.0 59.014301 25.0 61.987099 32.0 71.010399 33.0 71.012604 522.0 72.991898 186.0 73.028297 226.0 75.0075 67.0 77.0755 22.0 81.033501 23.0 83.012604 74.0 85.028297 464.0 87.0075 108.0 89.023201 589.0 95.012604 53.0 97.028297 49.0 99.007599 88.0 101.023201 571.0 103.002403 122.0 109.028297 23.0 113.023201 999.0 115.039001 34.0 119.033997 42.0 127.038696 30.0 129.018204 81.0 131.033997 202.0 133.013199 45.0 143.033997 29.0 149.044601 64.0 161.044601 69.0 163.024399 31.0 163.060394 71.0 175.024307 52.0 193.035004 134.0 193.070908 143.0 220.961395 66.0 220.979202 68.0 220.991104 53.0 221.001297 51.0 221.011002 31.0 235.046097 93.0 279.108704 25.0 293.01709 24.0 301.686188 23.0 301.703186 30.0 307.066498 32.0 325.077698 82.0 325.114014 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336477 PEPMASS=357.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 194.0787 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336477 SCANS=14938 53.577999 85.0 55.403999 105.0 59.0131 437.0 70.162201 91.0 71.013298 300.0 72.992897 88.0 85.029404 168.0 89.0243 276.0 101.0243 158.0 113.024101 150.0 115.198402 104.0 119.035103 118.0 129.470901 86.0 135.046005 103.0 163.295395 98.0 181.537903 109.0 193.071396 240.0 297.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336478 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 220.0735 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336478 SCANS=14939 57.0331 69.0 59.012501 343.0 68.996803 22.0 69.033096 21.0 69.513702 17.0 71.0093 20.0 71.012497 231.0 72.991699 125.0 73.028 56.0 73.395401 18.0 74.921303 19.0 75.007202 129.0 85.023102 17.0 85.028 456.0 87.007401 135.0 89.023102 114.0 95.012398 108.0 96.767998 18.0 97.028297 35.0 99.007401 192.0 101.023003 43.0 103.002197 70.0 113.023003 377.0 115.002502 51.0 117.017998 68.0 121.064598 43.0 124.015297 94.0 129.018005 29.0 137.023102 291.0 173.060303 21.0 173.4617 19.0 175.023499 59.0 191.070801 45.0 193.034897 26.0 201.054901 29.0 204.042099 38.0 217.050003 32.0 219.065796 999.0 219.098999 136.0 221.842697 20.0 237.127396 23.0 269.141693 22.0 315.08609 46.0 315.144897 98.0 329.64679 19.0 395.094788 129.0 395.248108 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336479 PEPMASS=248.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 79.9572 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_86_Top10_posneg:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336479 SCANS=14940 69.033699 37.0 69.033897 68.0 69.034203 95.0 69.0345 82.0 69.034798 49.0 83.0131 21.0 83.013496 32.0 83.013802 35.0 83.014198 27.0 95.013 38.0 95.013496 64.0 95.013901 77.0 95.014397 55.0 95.014801 28.0 97.028702 23.0 97.029099 51.0 97.029602 64.0 97.029999 46.0 107.0131 25.0 107.013702 31.0 107.014198 29.0 123.008202 28.0 123.008904 36.0 123.009499 34.0 123.010201 23.0 124.015701 28.0 124.016403 33.0 124.017097 28.0 125.022499 47.0 125.023102 132.0 125.023804 223.0 125.024498 270.0 125.025101 195.0 125.025803 107.0 125.026497 31.0 151.001694 52.0 151.002502 101.0 151.003403 145.0 151.004303 125.0 151.005203 76.0 151.006104 30.0 169.010193 28.0 169.0112 164.0 169.012299 478.0 169.013306 812.0 169.014404 999.0 169.015396 742.0 169.016403 424.0 169.017502 146.0 169.018494 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336480 PEPMASS=692.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0613 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_27.37:scan:2807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336480 SCANS=14941 237.222504 92.0 263.237091 62.0 266.248199 12.0 268.263885 18.0 347.3302 109.0 364.35791 109.0 365.342194 79.0 390.373688 506.0 406.367096 75.0 598.58728 105.0 614.581787 110.0 616.596985 156.0 628.525085 45.0 644.575806 14.0 646.524719 12.0 646.611877 999.0 692.610901 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336481 PEPMASS=575.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 402.0954 Da; putative annotation: N/A; putative formula: C13H26N2O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336481 SCANS=14942 55.465599 10.0 60.991901 15.0 67.017403 15.0 67.5895 74.0 71.012604 20.0 87.007301 61.0 89.905197 11.0 93.027397 15.0 93.033302 238.0 111.007896 23.0 111.043999 42.0 112.984497 23.0 116.723999 11.0 129.669693 10.0 133.028503 45.0 135.043594 21.0 137.023193 26.0 155.034103 23.0 161.0233 46.0 173.044495 729.0 177.018494 75.0 178.026001 34.0 179.034195 53.0 179.070908 24.0 180.159393 11.0 191.055298 999.0 207.861404 11.0 215.053604 13.0 313.114502 13.0 339.087189 107.0 351.071014 13.0 353.088593 127.0 357.099213 45.0 367.10141 14.0 383.076996 151.0 456.870789 13.0 492.729187 11.0 515.160278 15.0 531.150879 376.0 551.55957 13.0 575.144226 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336482 PEPMASS=215.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336482 SCANS=14943 65.0382 26.0 69.014198 22.0 69.033203 14.0 71.012398 17.0 72.991699 56.0 81.033203 34.0 83.048897 212.0 85.028 25.0 97.028297 17.0 97.064598 14.0 99.007698 14.0 99.0439 88.0 109.028297 202.0 109.064697 25.0 116.070503 226.0 116.078201 18.0 125.023201 139.0 125.059402 16.0 126.091797 13.0 127.038902 460.0 127.075104 12.0 128.042206 11.0 129.037796 14.0 130.086304 55.0 132.029205 12.0 141.018494 15.0 143.033905 34.0 144.1017 11.0 153.018295 317.0 153.054092 14.0 170.082199 11.0 171.0289 311.0 171.085297 29.0 171.149094 18.0 187.060394 11.0 215.018402 999.0 215.054596 59.0 215.073196 109.0 215.091705 11.0 215.139893 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336483 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 364.2253 Da; putative annotation: N/A; putative formula: C21H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336483 SCANS=14944 50.296001 101.0 50.671799 92.0 50.881599 97.0 51.498299 95.0 55.017399 88.0 55.7425 102.0 56.2794 93.0 59.013 532.0 61.941002 101.0 65.779503 101.0 66.987396 101.0 70.818199 97.0 71.013199 696.0 73.0289 130.0 89.023903 944.0 97.065498 999.0 101.0242 447.0 103.7071 143.0 109.065697 131.0 111.445 115.0 112.985703 538.0 113.024498 343.0 116.114304 106.0 116.557602 112.0 119.034897 518.0 119.772598 107.0 120.092903 126.0 121.737503 112.0 135.045197 171.0 143.034698 150.0 151.003296 140.0 161.045502 150.0 167.107895 143.0 168.714798 143.0 169.014297 174.0 179.055893 218.0 191.336304 126.0 203.634003 114.0 210.826797 149.0 223.024902 134.0 227.400803 123.0 333.923706 122.0 521.117126 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336484 PEPMASS=985.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 836.2603 Da; putative annotation: N/A; putative formula: C50H40N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:6689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336484 SCANS=14945 71.012802 420.0 71.983398 132.0 73.028397 165.0 80.4151 113.0 85.028702 192.0 89.023201 731.0 94.358902 109.0 101.023499 345.0 113.023499 739.0 128.0345 478.0 131.033707 973.0 149.044693 999.0 175.039307 486.0 186.716293 115.0 193.049896 851.0 203.054794 128.0 209.020798 119.0 221.959595 209.0 221.982407 159.0 251.651001 130.0 263.077393 323.0 265.071991 680.0 296.380615 133.0 307.082886 161.0 325.092987 362.0 395.118805 377.0 451.151886 126.0 467.142792 240.0 703.207397 152.0 775.224426 191.0 835.253479 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336485 PEPMASS=237.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 42.9018 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336485 SCANS=14946 57.033298 55.0 59.012798 497.0 60.016201 126.0 71.012802 193.0 72.015999 80.0 72.991898 26.0 73.028603 34.0 75.007698 568.0 76.010902 112.0 85.028297 100.0 86.031403 52.0 87.007896 132.0 88.010902 32.0 89.023201 85.0 90.026901 34.0 91.930099 34.0 94.028503 58.0 97.028397 48.0 98.031403 37.0 99.007797 257.0 100.0112 174.0 108.044403 27.0 109.949501 27.0 112.010696 34.0 112.039398 38.0 114.026901 29.0 116.070602 39.0 119.049202 31.0 124.014603 25.0 129.018494 336.0 130.021805 250.0 141.018204 63.0 142.021393 67.0 147.956406 261.0 159.028397 63.0 160.032104 101.0 161.047501 742.0 164.070206 34.0 176.070999 501.0 177.039902 222.0 178.043304 317.0 191.946503 73.0 194.0811 67.0 195.050995 28.0 196.054199 44.0 202.043503 123.0 218.412506 28.0 220.056107 29.0 237.062302 164.0 238.065308 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336486 PEPMASS=669.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 490.3498 Da; putative annotation: N/A; putative formula: C31H46N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:12620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336486 SCANS=14947 51.9314 168.0 59.0131 870.0 59.2188 189.0 68.090202 220.0 71.013199 999.0 73.028999 471.0 76.308296 165.0 76.461197 163.0 77.4561 176.0 83.013496 241.0 85.029099 337.0 89.024002 716.0 96.522797 177.0 97.065697 370.0 98.143097 190.0 101.0243 959.0 108.084099 182.0 112.985497 384.0 113.024399 546.0 119.035301 198.0 154.4953 189.0 159.066605 260.0 161.045502 329.0 200.953903 188.0 208.0811 192.0 286.730713 207.0 340.057892 212.0 436.439606 206.0 471.346802 654.0 472.35199 276.0 484.014893 221.0 491.358704 670.0 492.364502 268.0 611.127075 234.0 638.864624 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336487 PEPMASS=1191.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 596.1451 Da; putative annotation: N/A; putative formula: C20H28N4O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8331:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336487 SCANS=14948 71.022598 14.0 89.023201 17.0 101.023201 17.0 117.033699 42.0 119.032799 18.0 119.049797 19.0 121.029198 47.0 123.0466 16.0 134.037399 220.0 135.045303 24.0 141.021698 17.0 145.029297 260.0 147.041504 19.0 149.060501 52.0 151.077698 16.0 159.044098 13.0 160.019806 15.0 161.020599 28.0 163.037094 40.0 165.019196 73.0 171.027893 14.0 175.040695 218.0 176.042801 16.0 177.055496 999.0 178.025497 24.0 178.059204 54.0 178.123001 17.0 179.058502 42.0 193.050095 366.0 194.0522 19.0 195.066605 219.0 196.068893 26.0 205.048492 12.0 221.046494 594.0 222.048492 30.0 237.076202 20.0 239.063202 16.0 261.077698 26.0 269.077301 13.0 282.055786 28.0 371.109192 26.0 389.11731 16.0 401.113312 48.0 402.133514 13.0 433.111603 24.0 549.16449 26.0 550.166016 19.0 595.166077 297.0 596.173706 65.0 618.143616 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336488 PEPMASS=233.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D16_NEG:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336488 SCANS=14949 79.956802 338.0 80.964401 17.0 96.959503 72.0 123.008202 117.0 138.031494 650.0 151.039001 21.0 151.0755 11.0 153.054901 429.0 173.473297 16.0 188.983398 12.0 217.988098 51.0 232.577805 49.0 232.857605 10.0 233.011093 265.0 233.084702 64.0 233.153595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336489 PEPMASS=366.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 187.0484 Da; putative annotation: N/A; putative formula: C7H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A5:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336489 SCANS=14950 50.567501 264.0 59.013199 492.0 71.013199 788.0 75.8797 276.0 89.0243 659.0 101.024399 999.0 108.694702 286.0 113.0243 638.0 161.045593 897.0 165.127594 335.0 271.799408 402.0 311.531189 343.0 323.098907 933.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336490 PEPMASS=467.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 274.1938 Da; putative annotation: N/A; putative formula: C18H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_102NEG:scan:5763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336490 SCANS=14951 54.770199 93.0 59.282398 89.0 63.261002 83.0 71.014099 139.0 72.993301 244.0 85.0299 327.0 89.024803 132.0 94.079399 87.0 95.014503 110.0 101.025002 103.0 103.004097 96.0 113.0252 543.0 131.035599 110.0 147.607605 98.0 151.504807 81.0 173.474106 360.0 178.256805 81.0 183.397003 85.0 189.290802 88.0 193.036407 731.0 193.258194 80.0 208.942703 88.0 222.069702 88.0 238.770706 106.0 254.985306 107.0 268.006989 94.0 300.880493 81.0 311.459595 82.0 351.868896 90.0 383.375885 85.0 423.385895 158.0 426.550507 80.0 449.366302 234.0 454.595215 84.0 467.234711 748.0 467.267914 162.0 467.305908 158.0 467.377289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336491 PEPMASS=485.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 306.0957 Da; putative annotation: N/A; putative formula: C15H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:11340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336491 SCANS=14952 57.034801 288.0 59.014099 449.0 62.0009 177.0 71.014297 227.0 73.0298 170.0 89.024902 381.0 101.0243 259.0 179.0569 285.0 234.354294 165.0 341.108612 943.0 383.120605 255.0 485.152313 999.0 485.261597 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336492 PEPMASS=519.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 79.955 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_27:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336492 SCANS=14953 57.033501 16.0 57.681599 16.0 57.6847 16.0 68.994598 23.0 79.956299 36.0 99.0439 15.0 112.984398 84.0 134.036301 282.0 134.047897 11.0 135.044098 258.0 149.024002 21.0 149.059692 999.0 149.088501 12.0 150.063705 38.0 175.038406 52.0 193.049896 13.0 247.108307 17.0 248.115204 18.0 263.138489 43.0 268.037292 28.0 269.044403 54.0 273.088287 13.0 274.09549 193.0 275.100586 24.0 289.118805 908.0 290.122986 61.0 334.992401 12.0 343.096588 23.0 423.155212 20.0 424.162903 30.0 437.260986 10.0 439.133911 14.0 439.186401 777.0 440.190186 98.0 473.104492 47.0 518.308472 14.0 519.050293 13.0 519.143372 664.0 519.333008 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336493 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 154.0267 Da; putative annotation: N/A; putative formula: C7H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336493 SCANS=14954 51.879799 77.0 57.3494 75.0 57.542099 87.0 71.0131 289.0 71.655998 94.0 73.028999 175.0 83.013397 166.0 85.028801 126.0 101.024101 136.0 113.024399 219.0 159.028702 130.0 161.045303 999.0 163.468506 90.0 177.304398 100.0 309.199097 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336494 PEPMASS=220.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-METHOXYTRYPTAMINE (delta mass: 31.0426 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_50:scan:7635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336494 SCANS=14955 164.5504 130.0 175.072906 647.0 189.093994 999.0 205.114304 314.0 205.125702 618.0 205.676697 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336495 PEPMASS=436.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5`-monophosphate (delta mass: 89.8939 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:3908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336495 SCANS=14956 78.960602 127.0 186.864807 538.0 300.898285 248.0 347.038696 999.0 437.087708 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336496 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 192.0634 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336496 SCANS=14957 59.0117 15.0 59.013199 296.0 60.070702 14.0 71.013298 322.0 72.9925 21.0 73.028999 112.0 75.008202 41.0 81.034302 16.0 83.013397 23.0 85.029099 86.0 87.0084 127.0 88.987801 16.0 89.024101 543.0 91.9142 18.0 95.013603 22.0 97.029198 42.0 99.008598 467.0 100.011902 24.0 101.021103 27.0 101.0243 472.0 102.027603 21.0 105.019203 139.0 113.024498 196.0 117.019203 29.0 118.998703 44.0 119.035004 152.0 125.0242 31.0 129.019501 34.0 131.035004 56.0 135.029907 176.0 143.035095 73.0 149.009094 90.0 149.045502 83.0 160.0616 30.0 161.009201 474.0 161.045502 94.0 162.012695 28.0 162.041107 20.0 165.040497 63.0 179.056198 152.0 180.059692 17.0 191.048996 14.0 191.056198 999.0 192.059494 257.0 193.035797 15.0 193.060806 63.0 209.174301 14.0 210.935593 15.0 221.066605 94.0 309.841888 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336497 PEPMASS=1475.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1296.4293 Da; putative annotation: N/A; putative formula: C84H64O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336497 SCANS=14958 60.575001 50.0 71.014099 297.0 73.0298 38.0 78.5811 54.0 83.014702 25.0 85.0298 72.0 87.009201 65.0 89.024696 421.0 97.030098 32.0 101.024696 391.0 113.024696 342.0 119.0355 224.0 125.025299 169.0 131.035706 129.0 141.018906 29.0 143.035294 155.0 145.808105 25.0 149.0457 35.0 161.046402 332.0 179.056702 591.0 189.053101 30.0 203.057297 41.0 221.041794 44.0 221.067596 671.0 235.461502 27.0 245.067093 59.0 263.077606 149.0 285.018188 26.0 302.872589 26.0 305.087585 42.0 323.098511 93.0 341.108795 197.0 365.110291 72.0 383.120605 999.0 482.189301 26.0 485.154114 44.0 503.159912 27.0 527.161072 121.0 545.173584 812.0 647.206787 77.0 665.216492 57.0 683.802185 26.0 689.218628 105.0 707.227417 699.0 809.273926 48.0 827.258118 30.0 851.264771 61.0 869.280823 400.0 1031.335449 279.0 1193.371704 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336498 PEPMASS=476.844 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.8195 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:9082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336498 SCANS=14959 59.012402 434.0 66.013397 51.0 69.8974 46.0 71.012299 175.0 72.992104 45.0 75.007202 86.0 78.957497 160.0 79.955498 50.0 80.779999 50.0 80.963799 253.0 85.027901 489.0 87.007301 65.0 88.301399 44.0 89.022797 93.0 95.0121 173.0 95.222099 46.0 96.9683 46.0 99.007004 175.0 100.9319 119.0 103.001999 81.0 112.936302 324.0 113.022598 999.0 114.933296 257.0 115.9189 292.0 116.970299 49.0 118.902 50.0 120.010902 119.0 120.8993 77.0 130.929199 46.0 130.942001 291.0 141.014999 81.0 148.781296 56.0 151.161194 50.0 152.994202 360.0 168.602707 56.0 171.1017 57.0 175.022598 226.0 220.291 47.0 224.864594 118.0 226.862503 96.0 230.979095 126.0 231.076004 51.0 231.9758 70.0 270.361786 59.0 279.230713 129.0 312.122314 68.0 324.065002 62.0 476.242188 122.0 476.846405 102.0 477.245209 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336499 PEPMASS=255.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 60.179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336499 SCANS=14960 71.012299 35.0 71.012802 63.0 71.013397 87.0 71.014 73.0 71.014503 43.0 72.9925 34.0 72.993103 34.0 72.993698 21.0 75.006302 41.0 75.006897 142.0 75.0075 303.0 75.008102 478.0 75.008698 493.0 75.009399 321.0 75.010002 156.0 75.010597 41.0 85.029099 18.0 85.0298 18.0 87.007401 31.0 87.008202 49.0 87.009003 51.0 87.009804 32.0 129.016296 56.0 129.0177 97.0 129.019104 125.0 129.020493 97.0 129.021896 56.0 129.0233 18.0 145.061798 20.0 195.040497 24.0 195.043106 87.0 195.0457 273.0 195.048203 479.0 195.050797 640.0 195.053406 513.0 195.056 303.0 195.058594 106.0 195.061203 26.0 197.055496 21.0 197.058105 18.0 255.216995 35.0 255.220901 125.0 255.224701 403.0 255.228607 726.0 255.232498 999.0 255.236298 834.0 255.240204 500.0 255.244003 191.0 255.247894 51.0 255.251801 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336500 PEPMASS=1041.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 286.0438 Da; putative annotation: N/A; putative formula: C13H19O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_RC3_01_2980:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336500 SCANS=14961 132.020996 18.0 141.020905 18.0 151.004395 38.0 165.052094 35.0 199.698303 14.0 227.027405 70.0 229.050705 92.0 229.495102 12.0 241.048706 17.0 255.029999 134.0 256.0448 64.0 257.049713 44.0 283.465607 13.0 284.032898 802.0 285.040009 895.0 285.123993 16.0 286.031006 14.0 301.036499 23.0 318.361786 20.0 327.044586 28.0 444.568115 16.0 447.045593 17.0 447.090515 132.0 448.088409 19.0 592.761902 12.0 593.153015 999.0 593.32373 13.0 593.892578 14.0 594.161499 237.0 595.152283 51.0 595.623779 13.0 609.83252 14.0 623.17688 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336501 PEPMASS=938.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 626.2602 Da; putative annotation: N/A; putative formula: C32H34N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C5_GC5_01_3032:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336501 SCANS=14962 112.056602 10.0 119.0467 26.0 133.048492 12.0 134.038803 14.0 135.049698 53.0 136.901306 12.0 143.2789 13.0 146.627701 11.0 148.0522 257.0 153.088593 20.0 160.015106 16.0 161.020203 25.0 163.754303 19.0 177.724503 25.0 178.049301 154.0 190.049393 115.0 279.059601 11.0 280.145294 39.0 296.097687 16.0 297.099487 394.0 298.095215 13.0 307.192291 25.0 309.825409 13.0 312.124115 999.0 312.464111 14.0 313.124695 199.0 431.131409 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336502 PEPMASS=276.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 79.9639 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336502 SCANS=14963 59.012501 294.0 60.015999 49.0 63.4669 24.0 65.5951 27.0 65.8629 26.0 66.1763 26.0 76.886803 26.0 79.955902 371.0 80.963699 40.0 81.951599 33.0 91.275703 28.0 98.954399 34.0 115.823601 28.0 118.639801 38.0 119.048897 57.0 120.0522 73.0 134.036102 180.0 135.039307 477.0 136.047806 100.0 137.022797 46.0 137.0448 33.0 137.055099 125.0 138.026901 68.0 147.207001 31.0 149.059494 39.0 150.063202 297.0 151.0755 51.0 152.042801 48.0 152.078903 103.0 178.026199 58.0 179.029602 663.0 180.031403 39.0 181.033798 101.0 194.053101 999.0 195.066193 74.0 196.070007 892.0 240.704102 30.0 269.005005 35.0 276.028198 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336503 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 276.0996 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336503 SCANS=14964 52.128399 13.0 59.013599 65.0 71.013802 51.0 72.993103 67.0 73.029602 14.0 75.008797 16.0 79.957397 25.0 85.029404 78.0 87.008698 10.0 89.0243 59.0 95.014 24.0 99.008904 24.0 101.0243 28.0 103.003601 75.0 113.024399 398.0 113.032501 10.0 115.003899 12.0 117.019302 12.0 123.044998 77.0 129.019501 22.0 131.034805 58.0 133.014297 18.0 157.014099 18.0 163.024994 10.0 175.024796 147.0 177.055695 64.0 177.128693 19.0 193.035294 577.0 203.001999 999.0 221.1185 26.0 231.138397 20.0 249.113297 280.0 263.127594 11.0 275.092896 196.0 275.127289 23.0 293.103394 643.0 293.134613 17.0 439.160187 18.0 451.115601 17.0 451.167511 13.0 469.070587 11.0 469.131989 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336504 PEPMASS=622.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 402.0912 Da; putative annotation: N/A; putative formula: C15H18N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336504 SCANS=14965 59.013599 380.0 59.540001 33.0 71.013603 162.0 84.136703 38.0 85.029602 89.0 87.008598 195.0 89.0243 226.0 89.611702 34.0 92.216003 41.0 100.040398 670.0 101.024399 505.0 110.024101 58.0 111.019798 999.0 111.027298 68.0 113.0242 587.0 119.035004 431.0 139.003906 66.0 142.050903 139.0 152.034302 37.0 160.060699 90.0 163.610397 39.0 178.392105 38.0 182.046005 53.0 224.055206 50.0 225.051697 666.0 242.065506 49.0 266.0672 341.0 314.088715 53.0 357.093903 985.0 401.083008 229.0 401.928314 38.0 614.726929 44.0 622.173279 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336505 PEPMASS=591.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 442.185 Da; putative annotation: N/A; putative formula: C21H30O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336505 SCANS=14966 51.9356 173.0 53.782902 166.0 59.0131 774.0 62.155701 160.0 63.947102 192.0 71.013397 663.0 72.992599 297.0 81.827103 184.0 82.789902 186.0 85.029297 302.0 89.024101 999.0 94.063698 206.0 101.024399 322.0 106.078598 222.0 109.932602 205.0 111.534599 180.0 113.024399 421.0 139.121094 189.0 165.056107 320.0 165.092194 984.0 259.275391 207.0 295.488312 191.0 322.003815 218.0 327.146088 728.0 362.779999 213.0 453.710388 219.0 459.188599 394.0 591.227905 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336506 PEPMASS=827.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 648.3317 Da; putative annotation: N/A; putative formula: C40H56O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336506 SCANS=14967 59.013 470.0 71.0131 450.0 73.028603 103.0 85.028603 133.0 89.023697 411.0 99.008003 58.0 101.023697 468.0 109.552597 38.0 113.023804 327.0 119.034302 247.0 120.921097 35.0 124.608299 36.0 129.0186 46.0 131.034302 45.0 131.727097 38.0 132.242706 41.0 159.029694 45.0 161.045395 246.0 164.269501 35.0 179.056 78.0 221.066895 70.0 221.211395 61.0 261.660187 35.0 326.327087 41.0 351.715912 35.0 467.303192 199.0 486.595886 45.0 549.495789 45.0 629.356018 461.0 655.329285 39.0 791.410095 999.0 827.382019 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336507 PEPMASS=363.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 173.1437 Da; putative annotation: N/A; putative formula: C8H20N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VAC5T2:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336507 SCANS=14968 131.0383 311.0 146.062195 766.0 190.056305 999.0 294.937103 467.0 363.181396 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336508 PEPMASS=257.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 99.0339 Da; putative annotation: N/A; putative formula: C3H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_27:scan:26703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336508 SCANS=14969 158.004303 486.0 158.004303 918.0 172.020004 641.0 185.021896 459.0 199.028397 392.0 213.044601 364.0 213.044601 614.0 213.044601 648.0 213.044601 999.0 255.020004 722.0 257.031097 479.0 257.033691 378.0 257.033691 432.0 257.033691 560.0 257.036194 371.0 257.036194 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336509 PEPMASS=1103.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 954.4824 Da; putative annotation: N/A; putative formula: C46H62N14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_19:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336509 SCANS=14970 59.012299 999.0 61.960999 249.0 71.012299 802.0 73.027802 329.0 73.517197 324.0 82.2789 296.0 84.289803 327.0 85.028099 514.0 89.023201 792.0 95.012604 419.0 101.023003 687.0 112.015198 356.0 112.984497 592.0 113.023003 970.0 131.033096 527.0 143.033997 506.0 161.316696 315.0 167.589493 350.0 205.070496 380.0 209.533096 326.0 210.613693 356.0 218.612305 382.0 418.0271 364.0 448.997009 349.0 534.323181 376.0 764.410889 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336510 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Butanone, 1-(2,5-dihydroxyphenyl)-3-hydroxy- (delta mass: 116.1031 Da; putative annotation: N/A; putative formula: C4H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Cal04_36hr_2_PLipid_027_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336510 SCANS=14971 136.968506 221.0 195.058105 450.0 237.236603 164.0 267.140991 787.0 293.163208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336511 PEPMASS=280.909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 85.8576 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336511 SCANS=14972 59.012299 25.0 61.9869 285.0 71.012299 24.0 72.991798 11.0 75.007301 148.0 85.028099 12.0 87.007301 37.0 89.023003 12.0 99.007401 14.0 112.984299 999.0 113.987701 16.0 128.958298 117.0 129.017899 63.0 129.974594 118.0 177.039505 12.0 195.050201 387.0 196.054092 53.0 197.054596 12.0 280.02829 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336512 PEPMASS=281.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 146.01 Da; putative annotation: N/A; putative formula: C5HF3N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:5681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336512 SCANS=14973 50.648102 79.0 51.283401 73.0 57.021801 71.0 64.151802 81.0 65.658203 80.0 68.0877 73.0 73.386497 91.0 81.277603 89.0 99.393204 85.0 107.037598 101.0 122.061096 224.0 129.500504 81.0 131.168396 91.0 135.008804 321.0 136.016403 147.0 137.0242 104.0 151.039902 930.0 163.003906 443.0 166.050903 306.0 178.0271 144.0 185.824203 95.0 191.034805 207.0 192.030594 113.0 192.038605 114.0 193.050293 257.0 194.054001 129.0 194.908798 76.0 199.537903 78.0 202.5905 82.0 210.040894 208.0 217.214996 99.0 219.029602 99.0 237.040207 999.0 238.043793 192.0 239.019608 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336513 PEPMASS=281.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 67.996 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:4815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336513 SCANS=14974 50.431 68.0 51.621601 75.0 52.561798 99.0 57.271 82.0 58.5214 102.0 58.833099 89.0 70.644501 75.0 81.628998 90.0 91.913101 261.0 91.915901 103.0 98.511703 94.0 99.008301 165.0 113.175797 89.0 123.045403 106.0 130.310593 99.0 137.024506 132.0 137.577393 106.0 151.026001 327.0 151.039993 484.0 163.273895 105.0 167.020706 105.0 172.332108 113.0 177.019104 151.0 179.570694 91.0 187.1492 90.0 191.0354 278.0 191.919998 120.0 192.030899 108.0 193.050598 288.0 195.029694 380.0 210.040497 129.0 217.544296 106.0 219.029602 440.0 221.008896 357.0 237.040298 999.0 238.0439 295.0 257.151398 109.0 261.610107 123.0 281.029602 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336514 PEPMASS=437.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 288.1933 Da; putative annotation: N/A; putative formula: C15H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336514 SCANS=14975 55.018101 55.0 57.033798 55.0 58.005199 56.0 59.013199 311.0 69.033897 25.0 71.013298 832.0 72.992599 140.0 73.028999 178.0 83.013496 200.0 85.029099 360.0 86.0009 23.0 87.008598 65.0 89.0242 333.0 95.013702 36.0 97.029404 48.0 99.008904 86.0 101.024399 642.0 111.008598 77.0 113.024498 163.0 115.0401 30.0 125.0242 44.0 131.034698 241.0 133.029694 106.0 135.044296 27.0 141.128693 27.0 143.0354 28.0 147.368607 19.0 149.045303 103.0 161.0242 249.0 161.045197 175.0 217.358093 21.0 233.066406 79.0 249.447906 20.0 305.197113 999.0 374.969086 20.0 437.096405 33.0 437.149292 179.0 437.238586 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336515 PEPMASS=402.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Methyl-L-tyrosine (delta mass: 208.1823 Da; putative annotation: N/A; putative formula: C14H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:3775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336515 SCANS=14976 58.028099 12.0 66.625 136.0 66.626701 15.0 86.023102 12.0 88.038803 11.0 96.923203 16.0 106.0411 29.0 107.048798 205.0 133.064804 52.0 150.091507 11.0 177.055206 39.0 194.081604 999.0 224.201904 38.0 250.217499 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336516 PEPMASS=376.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 197.0448 Da; putative annotation: N/A; putative formula: C8H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_blank2_02:scan:10599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336516 SCANS=14977 50.845901 142.0 52.273102 161.0 57.383499 141.0 59.012001 899.0 65.316597 149.0 67.600502 441.0 67.602501 901.0 71.0121 816.0 83.230103 165.0 89.022797 999.0 96.926598 221.0 97.027901 176.0 101.022903 268.0 107.781502 147.0 115.038902 281.0 119.033699 352.0 142.049896 410.0 154.920502 170.0 157.245697 198.0 160.060501 630.0 172.933105 172.0 179.054993 272.0 190.824493 184.0 197.389297 173.0 239.409805 146.0 256.343597 181.0 300.437897 169.0 312.752899 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336517 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 88.0885 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336517 SCANS=14978 72.9916 292.0 83.012199 47.0 83.706802 12.0 85.028 98.0 87.007401 14.0 87.079903 19.0 95.983902 13.0 99.007401 36.0 101.023102 38.0 104.791199 14.0 111.007301 999.0 115.038597 28.0 129.017807 48.0 144.994995 129.0 154.997406 123.0 173.008102 248.0 173.115204 40.0 192.9879 34.0 199.096802 52.0 217.050797 17.0 217.106201 21.0 220.983597 23.0 233.440399 16.0 236.651398 15.0 261.001404 17.0 261.098694 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336518 PEPMASS=281.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Albuterol (delta mass: 43.1032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_18HRS_C_LIPID_012_NEG_24Mar16_Legolas_Mclass:scan:3197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336518 SCANS=14979 106.064201 122.0 154.014694 111.0 182.9198 292.0 204.235992 437.0 205.249298 144.0 207.284607 241.0 213.125 327.0 221.312302 565.0 237.186996 386.0 238.149994 999.0 263.22171 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336519 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_026:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336519 SCANS=14980 57.033501 742.0 59.012798 831.0 71.012703 268.0 72.991501 866.0 73.028397 268.0 83.048897 263.0 85.028099 384.0 87.0075 506.0 87.044197 219.0 95.0494 332.0 111.042999 310.0 113.023201 283.0 123.043098 362.0 123.080299 313.0 135.078903 414.0 137.059402 348.0 149.095703 403.0 151.075394 396.0 159.080704 368.0 177.089706 999.0 179.067505 304.0 232.167007 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336520 PEPMASS=324.869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 145.8129 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ57_neg_1:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336520 SCANS=14981 52.208401 227.0 59.012901 707.0 71.012901 544.0 73.028503 455.0 79.567902 235.0 83.012901 206.0 85.028603 614.0 87.007698 614.0 88.127701 225.0 88.792503 221.0 89.023598 407.0 101.023499 564.0 113.0233 833.0 128.5242 188.0 131.033707 231.0 161.045197 225.0 183.344604 214.0 193.070999 338.0 218.708801 460.0 218.735992 999.0 221.498703 233.0 288.89679 390.0 303.160187 357.0 325.14679 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336521 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 122.036 Da; putative annotation: N/A; putative formula: CH7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S2_W1:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336521 SCANS=14982 55.0201 66.0 59.013199 114.0 73.028603 25.0 79.019302 26.0 83.014801 162.0 99.0457 133.0 113.024399 205.0 121.066803 98.0 123.0448 33.0 125.023804 165.0 125.039497 66.0 127.041496 100.0 137.079803 69.0 139.041107 279.0 142.067993 106.0 149.062195 108.0 167.036697 153.0 169.050095 77.0 185.041794 121.0 192.0401 82.0 193.048996 267.0 197.049194 62.0 211.063004 494.0 211.110199 172.0 271.081604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336522 PEPMASS=195.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_2:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336522 SCANS=14983 57.033401 45.0 59.012798 242.0 71.012703 377.0 72.991898 22.0 73.028297 105.0 75.007401 67.0 80.963799 76.0 85.022903 18.0 85.028297 244.0 87.043503 27.0 88.0149 19.0 89.0233 135.0 97.028397 109.0 97.670197 15.0 99.007202 22.0 101.023201 445.0 103.038902 47.0 113.0233 100.0 115.038902 93.0 117.054199 23.0 119.129097 21.0 126.998497 21.0 127.038498 31.0 128.995102 21.0 129.0177 25.0 130.991394 999.0 131.000793 19.0 131.033798 40.0 131.994797 36.0 145.049103 30.0 147.005707 31.0 154.991806 196.0 160.841293 115.0 161.044403 29.0 163.060104 497.0 164.063904 27.0 166.991196 22.0 174.999496 102.0 176.894501 46.0 177.075699 36.0 194.904495 146.0 194.988403 55.0 195.005997 66.0 195.028503 31.0 195.050095 60.0 195.086594 355.0 195.108505 27.0 195.1147 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336523 PEPMASS=283.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 16.018 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048167TP84_3Philic_P3b12_01_14238:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336523 SCANS=14984 69.4142 14.0 96.010399 24.0 96.959099 14.0 101.210197 12.0 114.433197 11.0 116.929604 26.0 133.065201 41.0 140.107605 31.0 143.107605 37.0 195.055298 26.0 197.098801 21.0 203.865707 20.0 204.091293 22.0 204.488602 12.0 207.565094 35.0 226.040695 25.0 236.119904 13.0 237.031998 48.0 239.1763 22.0 239.202896 22.0 240.090897 17.0 251.027893 23.0 251.050003 198.0 251.205093 13.0 252.057297 40.0 253.067398 25.0 254.068802 28.0 255.088394 21.0 265.052704 35.0 267.079498 851.0 267.642487 17.0 267.762299 22.0 267.792511 11.0 267.831604 20.0 267.892212 17.0 268.084015 69.0 268.815704 17.0 269.08429 59.0 269.144196 17.0 269.877502 12.0 270.507385 11.0 270.978302 11.0 281.248688 13.0 282.079315 28.0 282.106293 18.0 282.950989 21.0 283.083801 54.0 283.110596 999.0 283.263885 187.0 283.432007 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336524 PEPMASS=301.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 120.094 Da; putative annotation: N/A; putative formula: C9H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336524 SCANS=14985 57.033699 176.0 59.012798 857.0 71.012901 792.0 71.0494 156.0 72.992203 261.0 73.028503 564.0 75.8386 137.0 80.700897 131.0 85.028603 423.0 87.007698 231.0 89.023201 173.0 97.065002 196.0 98.380203 117.0 99.008003 169.0 101.023201 303.0 105.965401 124.0 109.028503 132.0 109.064903 138.0 113.023598 290.0 113.059898 174.0 115.0392 412.0 119.033501 150.0 125.059799 323.0 134.818298 147.0 137.096298 253.0 139.075897 391.0 151.111694 193.0 157.086594 404.0 171.102295 173.0 195.101303 142.0 220.185806 273.0 220.208496 246.0 235.007202 999.0 253.087006 397.0 281.633209 123.0 301.13031 352.0 301.166412 595.0 301.215515 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336525 PEPMASS=939.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 760.3353 Da; putative annotation: N/A; putative formula: C36H58O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336525 SCANS=14986 54.682598 94.0 59.0131 999.0 61.7924 120.0 62.984501 104.0 71.013199 678.0 85.029198 272.0 89.024002 705.0 89.187401 105.0 95.013298 108.0 101.024002 599.0 103.564796 122.0 113.024399 664.0 119.034698 419.0 120.979897 131.0 125.024498 191.0 143.035095 111.0 148.308304 123.0 155.703094 128.0 161.045395 333.0 161.888397 123.0 175.497696 135.0 179.056198 480.0 221.066605 453.0 249.758102 123.0 322.933685 153.0 615.282471 182.0 939.39447 954.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336526 PEPMASS=1133.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 954.5522 Da; putative annotation: N/A; putative formula: C56H79N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336526 SCANS=14987 51.879101 86.0 55.273499 86.0 59.014198 180.0 62.132599 79.0 71.014099 253.0 84.096298 76.0 86.424698 76.0 87.0093 128.0 89.024902 353.0 96.854897 81.0 99.093399 66.0 101.025101 354.0 112.985703 99.0 113.025299 334.0 119.035896 122.0 121.179001 73.0 123.263802 81.0 125.025002 276.0 143.035507 147.0 155.7202 78.0 161.0457 174.0 176.225906 76.0 179.057404 258.0 221.067596 92.0 277.218109 934.0 287.971313 79.0 318.458191 87.0 357.208008 87.0 379.126801 136.0 383.122009 225.0 397.137787 139.0 415.151093 93.0 541.18158 382.0 559.190979 999.0 577.19928 159.0 837.4375 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336527 PEPMASS=298.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 126.0294 Da; putative annotation: N/A; putative formula: C2H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084286:GNPS00001_A2_n:scan:36 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336527 SCANS=14988 51.8391 13.0 54.110199 14.0 54.584702 15.0 57.067101 15.0 59.012501 18.0 59.049099 19.0 64.581596 15.0 72.9814 18.0 74.266197 19.0 81.952301 17.0 85.0439 17.0 103.038696 65.0 107.686096 17.0 128.049301 913.0 129.052704 38.0 129.223404 19.0 162.934601 16.0 172.039505 999.0 173.042892 44.0 181.889694 17.0 184.991699 17.0 194.965393 19.0 226.958496 17.0 236.032898 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336528 PEPMASS=227.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098387_n:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336528 SCANS=14989 57.033199 18.0 59.012402 61.0 69.032997 18.0 71.012199 19.0 73.027603 17.0 81.032799 18.0 85.027901 25.0 95.0121 31.0 95.0485 24.0 97.027603 25.0 97.064301 36.0 99.007202 27.0 101.022797 36.0 109.027802 37.0 111.043503 25.0 113.022903 23.0 115.074799 19.0 121.0644 22.0 123.043503 40.0 125.023003 41.0 130.982101 18.0 136.015503 16.0 137.059494 16.0 139.038696 69.0 139.0746 19.0 141.054199 32.0 150.054993 19.0 151.038803 17.0 152.0103 23.0 153.018295 107.0 155.018799 19.0 159.065201 406.0 159.101395 34.0 162.997894 18.0 164.010498 367.0 165.018097 25.0 165.054199 29.0 167.033997 99.0 169.050003 58.0 179.033997 377.0 180.911407 33.0 182.021194 125.0 183.028793 18.0 183.064499 22.0 197.044693 999.0 209.045197 19.0 212.032394 47.0 227.021393 65.0 227.055496 350.0 227.089005 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336529 PEPMASS=839.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 664.3468 Da; putative annotation: N/A; putative formula: C36H56O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:8832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336529 SCANS=14990 59.012699 107.0 71.012199 356.0 71.428101 126.0 72.991501 533.0 80.963699 157.0 85.028099 304.0 89.625801 110.0 98.711403 125.0 103.002502 151.0 105.017998 253.0 113.023102 999.0 159.419601 142.0 161.007904 200.0 175.024002 248.0 181.526398 119.0 193.034897 640.0 236.539993 128.0 266.129791 167.0 279.232208 304.0 281.968689 130.0 491.779114 137.0 610.857971 145.0 785.153381 144.0 839.495911 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336530 PEPMASS=425.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Dehydrocurvularin (delta mass: 136.0218 Da; putative annotation: N/A; putative formula: C3H9N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8231:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336530 SCANS=14991 123.045097 36.0 135.009003 18.0 175.035797 32.0 189.050598 13.0 203.102295 15.0 244.076599 10.0 245.122894 24.0 289.107697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336531 PEPMASS=339.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 142.0633 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336531 SCANS=14992 59.012501 125.0 69.033302 68.0 72.991699 127.0 79.9561 66.0 88.0392 999.0 93.033302 55.0 94.028801 176.0 95.012604 162.0 96.959 95.0 97.028702 77.0 101.023102 97.0 108.0205 52.0 109.027901 86.0 121.028099 123.0 122.035896 138.0 123.0075 488.0 123.044098 64.0 133.064499 53.0 135.044098 68.0 136.015198 152.0 136.039307 46.0 137.059296 83.0 138.030899 96.0 138.054306 95.0 150.031006 118.0 151.038803 164.0 161.022507 45.0 163.039001 86.0 165.054092 52.0 166.998306 178.0 168.065399 60.0 173.060196 51.0 182.020996 376.0 197.044998 636.0 216.078598 112.0 231.101898 90.0 233.082001 63.0 249.1129 66.0 250.107895 173.0 259.096893 129.0 277.107391 293.0 295.046814 52.0 295.084991 55.0 295.118713 635.0 338.999786 63.0 339.035889 98.0 339.072388 147.0 339.109009 225.0 339.165802 857.0 339.20401 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336532 PEPMASS=323.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 171.055 Da; putative annotation: N/A; putative formula: C8H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:7520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336532 SCANS=14993 50.899601 17.0 53.2005 16.0 54.137299 19.0 64.724098 18.0 75.023804 46.0 78.121902 26.0 82.436501 20.0 84.990898 28.0 91.911903 22.0 92.050499 201.0 93.034302 49.0 95.0504 24.0 96.960098 44.0 107.050301 30.0 108.021797 73.0 109.029602 255.0 121.029602 184.0 122.037498 851.0 123.045303 999.0 124.016403 103.0 134.061401 356.0 135.045395 303.0 137.024506 148.0 145.859802 21.0 149.061005 229.0 154.027496 145.0 157.538498 22.0 179.071106 28.0 272.979706 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336533 PEPMASS=1402.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 701.5351 Da; putative annotation: N/A; putative formula: C42H67N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336533 SCANS=14994 140.011795 22.0 196.038498 13.0 239.238602 15.0 253.217896 24.0 255.233398 42.0 281.248688 851.0 282.252411 89.0 418.274597 10.0 436.285004 45.0 700.529785 999.0 701.532715 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336534 PEPMASS=193.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 16.0125 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336534 SCANS=14995 75.007301 442.0 87.007301 104.0 99.007401 125.0 116.927002 105.0 129.018097 392.0 134.974304 212.0 159.011093 74.0 176.044296 497.0 176.894394 999.0 177.021606 340.0 177.039703 456.0 177.893997 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336535 PEPMASS=737.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 574.3726 Da; putative annotation: N/A; putative formula: C31H58O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336535 SCANS=14996 59.012798 999.0 61.966499 119.0 66.385101 130.0 68.994499 277.0 71.012703 475.0 72.992203 299.0 73.028503 734.0 75.0075 317.0 83.049301 299.0 85.028198 463.0 87.007599 580.0 87.043999 158.0 89.023201 370.0 95.279999 123.0 97.028198 148.0 99.007599 338.0 99.0439 171.0 101.0233 425.0 103.038803 311.0 111.007698 141.0 111.562401 118.0 112.9851 284.0 115.039299 611.0 119.0336 184.0 120.376198 132.0 125.096901 127.0 127.038597 213.0 131.033905 494.0 134.046906 295.0 139.039001 142.0 143.034103 707.0 145.049393 270.0 151.039398 146.0 163.061203 584.0 163.0737 122.0 205.071503 855.0 225.185699 376.0 303.273102 267.0 317.210602 181.0 333.210388 147.0 335.529388 136.0 351.218414 478.0 535.311523 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336536 PEPMASS=363.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cinchonamine CollisionEnergy:102040 (delta mass: 67.9947 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:6056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336536 SCANS=14997 107.235802 11.0 112.985497 561.0 158.9785 102.0 207.9133 40.0 226.965897 108.0 227.201401 58.0 271.024811 12.0 295.188904 999.0 299.020111 44.0 363.176392 10.0 363.22049 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336537 PEPMASS=549.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 46.0028 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D3_TF_A_Lip_Neg:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336537 SCANS=14998 73.028999 192.0 83.7528 48.0 89.023804 361.0 97.0289 73.0 101.023804 511.0 112.984901 108.0 113.023804 582.0 117.845497 55.0 119.034203 184.0 122.823097 48.0 125.438904 65.0 131.034607 58.0 131.583801 50.0 143.034302 166.0 147.285294 63.0 147.293198 55.0 147.303894 136.0 147.314194 243.0 147.3237 79.0 147.333496 88.0 147.342499 60.0 161.0448 885.0 173.407898 400.0 179.055298 774.0 221.065598 575.0 263.076691 61.0 281.085999 73.0 323.097198 194.0 341.107086 401.0 383.117889 819.0 425.128387 354.0 430.069794 64.0 443.139313 125.0 503.160095 999.0 503.277405 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336538 PEPMASS=549.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 208.0564 Da; putative annotation: N/A; putative formula: C5H15N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D3_TF_A_Lip_Neg:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336538 SCANS=14999 73.028999 185.0 73.898102 69.0 79.990196 78.0 83.770401 78.0 85.0289 104.0 89.023804 480.0 101.023804 517.0 107.829498 78.0 108.936302 75.0 112.985001 89.0 113.023804 710.0 119.034302 328.0 121.028801 472.0 134.081802 79.0 140.673004 74.0 143.034302 147.0 161.0448 921.0 171.014893 81.0 173.400497 201.0 173.410004 523.0 179.055298 740.0 221.065598 538.0 271.140289 306.0 277.143188 609.0 318.978088 132.0 323.097412 142.0 341.107391 616.0 343.098389 97.0 368.973907 81.0 370.371887 74.0 383.118011 780.0 402.406891 84.0 425.127808 357.0 439.228607 80.0 443.140411 116.0 503.160614 999.0 503.260712 426.0 506.513092 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336539 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336539 SCANS=15000 50.149601 54.0 57.033298 73.0 59.012501 410.0 70.967102 124.0 71.012604 83.0 73.028 155.0 75.007599 89.0 82.837601 65.0 85.028198 74.0 87.043602 68.0 97.064499 244.0 99.080399 103.0 113.095901 71.0 115.074402 74.0 135.233093 54.0 136.038803 102.0 156.041397 58.0 167.106506 101.0 169.086105 179.0 177.054398 78.0 185.117203 135.0 187.096497 745.0 211.097107 105.0 229.107697 553.0 232.074005 131.0 247.024902 106.0 247.061798 97.0 247.095993 98.0 247.1185 999.0 247.155502 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336540 PEPMASS=485.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactinol (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336540 SCANS=15001 57.036999 61.0 59.015598 94.0 89.024101 166.0 99.0495 81.0 101.022903 272.0 113.025703 130.0 119.032898 310.0 125.022903 30.0 143.031204 162.0 149.041397 66.0 161.043106 412.0 179.050995 163.0 323.097412 97.0 341.106293 999.0 341.124908 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336541 PEPMASS=369.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Hydroxy-9Z,11E-octadecadienoic acid (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:17670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336541 SCANS=15002 59.0168 20.0 84.020897 10.0 89.026398 17.0 113.0989 10.0 123.117401 12.0 125.098099 14.0 151.116592 26.0 155.106598 30.0 171.102005 416.0 172.103699 14.0 177.130707 20.0 179.145203 17.0 181.123795 26.0 185.117401 11.0 185.131393 11.0 195.139206 277.0 196.143707 28.0 205.197296 15.0 209.117401 17.0 233.220993 12.0 251.240799 11.0 259.204315 13.0 275.205414 52.0 277.216797 999.0 277.322113 17.0 278.222687 120.0 278.556091 16.0 293.223907 21.0 295.227997 928.0 295.260712 21.0 296.231415 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336542 PEPMASS=327.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 163.0254 Da; putative annotation: N/A; putative formula: C2H6N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS1_neg:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336542 SCANS=15003 85.028801 29.0 101.024101 96.0 103.055 85.0 108.022301 103.0 111.0075 29.0 113.023804 50.0 119.051498 32.0 122.0364 124.0 123.045197 367.0 134.037003 51.0 135.044495 222.0 144.083893 38.0 147.0448 260.0 148.049393 34.0 161.046494 109.0 164.071594 999.0 164.6707 29.0 165.054596 47.0 165.074905 107.0 167.034302 121.0 206.083206 31.0 236.093796 54.0 281.246002 30.0 283.263611 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336543 PEPMASS=697.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 504.2798 Da; putative annotation: N/A; putative formula: C22H40N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336543 SCANS=15004 117.033203 15.0 133.028198 28.0 134.036194 25.0 135.0439 259.0 136.047195 11.0 137.023193 36.0 161.0233 77.0 178.026306 17.0 179.033905 365.0 180.037399 21.0 192.041901 10.0 193.049698 999.0 194.052994 62.0 209.059906 11.0 237.055298 30.0 309.039886 22.0 311.055786 19.0 373.092407 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336544 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX02N:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336544 SCANS=15005 50.105202 16.0 51.880001 14.0 53.546398 13.0 53.756001 14.0 54.3349 13.0 55.0172 98.0 57.032902 82.0 59.009201 34.0 59.012199 999.0 61.986599 31.0 68.845398 17.0 69.323601 16.0 71.0121 706.0 73.027802 361.0 74.022797 16.0 75.007103 19.0 83.012199 243.0 85.027802 497.0 85.999603 21.0 87.007004 35.0 87.080101 24.0 88.038902 36.0 89.022697 41.0 95.011902 29.0 99.006897 116.0 101.022697 935.0 101.027802 20.0 113.022697 389.0 129.932907 21.0 130.942093 110.0 132.028595 87.0 132.778 17.0 145.965103 26.0 159.028503 39.0 160.075104 20.0 161.044098 226.0 165.956299 66.0 189.955795 21.0 207.966507 99.0 246.4272 18.0 249.134094 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336545 PEPMASS=151.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 62.0163 Da; putative annotation: N/A; putative formula: C5H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN01_NEGATIVE:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336545 SCANS=15006 55.017601 59.0 57.0331 26.0 58.004601 25.0 59.012501 938.0 69.033302 13.0 71.012398 999.0 72.991501 23.0 73.028 175.0 75.532501 11.0 79.092003 11.0 83.012398 71.0 85.028099 113.0 87.007202 47.0 89.0186 18.0 89.022903 959.0 91.038399 17.0 93.032997 24.0 94.0364 22.0 97.028 13.0 101.015999 15.0 101.022903 637.0 101.0298 15.0 107.048698 205.0 113.022797 31.0 119.0336 83.0 123.043297 14.0 131.033798 41.0 133.049393 33.0 149.0448 12.0 151.039093 48.0 151.059906 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336546 PEPMASS=344.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 165.0422 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336546 SCANS=15007 57.033901 43.0 57.811798 36.0 58.005299 43.0 59.013199 215.0 59.8647 34.0 71.013397 214.0 72.992699 97.0 78.205299 41.0 81.595001 35.0 82.666298 45.0 85.029198 93.0 89.0242 220.0 92.0504 64.0 94.022202 39.0 101.024399 154.0 108.045799 64.0 113.024803 77.0 119.034798 59.0 120.0457 198.0 122.0616 91.0 136.040497 60.0 138.056198 406.0 153.628494 41.0 156.565002 48.0 164.035294 628.0 300.108612 169.0 341.702301 47.0 344.098694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336547 PEPMASS=211.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_04:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336547 SCANS=15008 59.012402 91.0 82.159798 47.0 89.023003 75.0 93.473396 54.0 101.022903 93.0 162.402893 59.0 165.075394 999.0 179.896805 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336548 PEPMASS=637.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 458.3395 Da; putative annotation: N/A; putative formula: C29H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097007_n:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336548 SCANS=15009 50.0494 107.0 53.899899 96.0 53.937099 124.0 59.012402 995.0 71.012398 999.0 73.027901 235.0 75.852402 125.0 85.028 338.0 87.007401 288.0 89.022903 628.0 94.633698 133.0 96.958702 170.0 98.0233 140.0 101.022903 700.0 105.9161 121.0 107.292801 121.0 108.049004 111.0 113.0233 639.0 161.045197 203.0 221.183105 134.0 293.179993 368.0 325.183594 233.0 413.342407 435.0 457.268402 160.0 637.311707 172.0 637.403687 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336549 PEPMASS=627.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 448.3561 Da; putative annotation: N/A; putative formula: C29H52O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098494_n:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336549 SCANS=15010 56.376598 228.0 59.012299 999.0 68.969299 325.0 71.012398 583.0 82.555496 256.0 89.023003 962.0 100.340302 254.0 101.023201 581.0 113.895897 300.0 119.033897 223.0 121.028198 487.0 125.096397 349.0 132.017105 243.0 151.194595 256.0 303.0401 285.0 331.704803 277.0 447.346405 404.0 462.217804 337.0 570.574585 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336550 PEPMASS=287.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxybenzoic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097185_n:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336550 SCANS=15011 77.022301 95.0 85.028 128.0 92.4813 123.0 93.033096 211.0 107.048401 350.0 109.4077 104.0 112.9842 469.0 121.028099 256.0 125.022797 164.0 125.059097 106.0 131.015198 99.0 151.038193 540.0 161.022903 113.0 163.466003 131.0 173.021103 539.0 175.036697 320.0 187.911896 116.0 219.027405 999.0 219.1026 141.0 241.009903 320.0 243.065201 139.0 287.151093 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336551 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 132.0422 Da; putative annotation: D-(?)-Ribose - 30.0 eV; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336551 SCANS=15012 59.013599 76.0 71.013802 57.0 74.006897 34.0 85.029198 39.0 86.0243 16.0 89.0243 133.0 101.024101 22.0 113.024399 45.0 116.017403 38.0 120.012199 27.0 124.007202 64.0 128.035202 20.0 131.024796 10.0 131.034897 317.0 149.045593 80.0 151.984604 38.0 162.022995 97.0 263.077209 69.0 281.087799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336552 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 176.0684 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336552 SCANS=15013 50.865101 129.0 59.012501 901.0 61.9869 725.0 71.012398 675.0 75.031601 170.0 85.028297 244.0 85.260399 126.0 89.023003 785.0 101.023102 999.0 107.960197 163.0 113.023003 379.0 119.033302 238.0 119.135399 135.0 121.653503 163.0 167.290894 138.0 188.780396 152.0 193.071793 370.0 248.741104 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336553 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0629 Da; putative annotation: 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336553 SCANS=15014 51.943001 16.0 53.165798 20.0 53.775101 16.0 53.901299 18.0 54.664799 16.0 57.313599 21.0 58.005199 32.0 59.0131 94.0 71.013298 178.0 72.9925 24.0 73.029099 30.0 83.013397 21.0 85.029297 69.0 87.008499 120.0 89.0242 263.0 101.024399 202.0 111.009102 18.0 113.0243 101.0 119.034897 225.0 136.991196 48.0 143.033997 37.0 145.029694 132.0 147.045105 31.0 161.024597 72.0 161.045303 34.0 162.032394 148.0 165.055298 27.0 177.055405 288.0 179.056107 107.0 180.042297 104.0 195.066101 497.0 198.461197 23.0 220.516693 22.0 256.301605 23.0 267.087799 26.0 297.061096 26.0 319.139801 59.0 321.148193 25.0 331.696289 24.0 357.118805 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336554 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 160.0372 Da; putative annotation: D-Glucono-delta-lactone - 40.0 eV; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E9:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336554 SCANS=15015 57.033798 23.0 59.013302 406.0 68.9953 38.0 71.013397 830.0 71.049599 14.0 72.992599 25.0 73.028999 57.0 75.0084 37.0 78.958603 27.0 83.013603 50.0 83.049896 15.0 85.029198 70.0 87.0084 31.0 87.044899 15.0 89.0243 609.0 95.050201 15.0 96.993103 97.0 97.029404 32.0 97.065903 56.0 99.008797 496.0 99.044998 23.0 101.024498 316.0 112.985802 119.0 113.024696 200.0 113.061096 36.0 115.003899 30.0 115.040199 61.0 115.076698 114.0 117.056099 24.0 119.035103 109.0 125.024696 17.0 129.019104 11.0 131.035004 34.0 133.013901 12.0 141.056107 30.0 143.035095 78.0 149.045303 17.0 157.050598 11.0 159.030106 801.0 159.066406 501.0 159.080002 15.0 161.046005 208.0 161.082199 999.0 175.097794 26.0 179.056396 125.0 179.071793 14.0 181.072098 36.0 189.076797 33.0 221.066803 69.0 341.111786 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336555 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 192.0625 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336555 SCANS=15016 55.132099 81.0 55.944901 106.0 56.014099 77.0 59.013199 434.0 59.270802 87.0 63.703602 94.0 65.068398 94.0 67.710098 87.0 69.562202 90.0 71.013298 470.0 72.818497 115.0 75.656303 99.0 83.049896 436.0 87.5653 94.0 89.0242 957.0 94.250999 112.0 101.0243 340.0 105.8806 100.0 112.570099 102.0 112.985603 165.0 113.024399 402.0 115.498001 111.0 116.694 115.0 119.035103 272.0 121.029404 235.0 130.839401 98.0 140.998901 101.0 147.045395 136.0 171.438797 95.0 179.056396 176.0 183.197601 105.0 205.0867 840.0 206.091293 124.0 212.139099 100.0 255.086807 113.0 327.123291 999.0 328.126709 316.0 339.122803 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336556 PEPMASS=529.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Feruloylquinic acid (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336556 SCANS=15017 57.033798 20.0 67.6996 149.0 83.816299 20.0 111.360802 19.0 112.984398 52.0 114.195702 21.0 138.854202 22.0 146.807602 20.0 155.033905 61.0 161.866898 20.0 172.422806 21.0 173.0448 999.0 175.0392 125.0 176.011002 72.0 191.034393 459.0 193.050095 181.0 300.801697 23.0 337.092987 130.0 367.10379 781.0 471.243591 24.0 529.13562 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336557 PEPMASS=765.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 616.3827 Da; putative annotation: N/A; putative formula: C32H56O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336557 SCANS=15018 54.433899 11.0 54.556 11.0 57.9743 31.0 58.0047 19.0 59.0126 168.0 66.682297 12.0 67.794899 11.0 71.012497 203.0 72.991798 21.0 74.559601 12.0 85.028198 159.0 87.0439 336.0 89.0177 23.0 89.023102 368.0 93.752403 12.0 96.998001 19.0 101.022797 27.0 101.059601 999.0 101.253601 12.0 112.985001 15.0 113.0233 443.0 115.075302 84.0 121.229797 11.0 125.059601 68.0 129.054703 27.0 131.033905 482.0 143.070404 238.0 149.044601 110.0 155.070801 29.0 161.080704 12.0 173.080994 99.0 173.731201 12.0 214.516907 16.0 233.102402 75.0 249.097305 32.0 253.191696 20.0 253.217102 236.0 275.243103 13.0 277.78009 11.0 278.395691 11.0 289.835388 11.0 333.156586 17.0 413.449188 12.0 485.312988 99.0 569.370422 13.0 587.382385 50.0 706.663086 12.0 765.484924 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336558 PEPMASS=413.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 153.9951 Da; putative annotation: N/A; putative formula: C4H2N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:14104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336558 SCANS=15019 40.791801 34.0 43.7542 31.0 48.771999 31.0 60.558201 34.0 78.959198 457.0 95.520798 31.0 96.960403 249.0 96.970497 76.0 100.327103 28.0 138.979507 48.0 152.996399 370.0 171.007095 414.0 213.017395 62.0 241.003403 703.0 250.962402 96.0 259.02121 206.0 315.048889 32.0 332.9935 52.0 333.060303 999.0 352.987213 30.0 364.996399 31.0 372.989014 47.0 392.991486 57.0 413.013489 235.0 413.199188 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336559 PEPMASS=483.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 142.0238 Da; putative annotation: N/A; putative formula: C2H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run868:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336559 SCANS=15020 59.013199 520.0 71.013397 53.0 89.0243 126.0 101.024597 36.0 113.024498 37.0 119.035004 51.0 141.016998 999.0 143.035095 14.0 161.046494 17.0 179.056305 52.0 341.108795 505.0 363.093414 35.0 423.112091 592.0 483.077606 15.0 483.189697 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336560 PEPMASS=339.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 146.0491 Da; putative annotation: N/A; putative formula: C6H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336560 SCANS=15021 57.033501 290.0 59.012798 999.0 71.012901 321.0 72.992203 627.0 73.028503 379.0 79.956497 209.0 80.964203 555.0 85.028503 388.0 86.023697 215.0 87.007797 452.0 97.028603 266.0 99.007698 219.0 101.023399 399.0 107.049301 213.0 111.044403 209.0 112.039398 269.0 113.023399 385.0 121.0644 209.0 123.044197 272.0 124.039803 346.0 125.060097 242.0 135.080795 254.0 137.060196 314.0 138.055298 277.0 139.0392 196.0 147.080795 307.0 149.096603 343.0 151.075897 285.0 154.050903 224.0 163.060501 259.0 163.076202 245.0 165.055206 219.0 165.091507 279.0 166.050507 245.0 173.096802 239.0 190.0867 295.0 191.070694 373.0 191.107407 472.0 193.0867 223.0 209.082001 214.0 209.915497 247.0 209.927094 247.0 234.1129 212.0 235.097107 271.0 253.107697 269.0 278.103699 203.0 296.113403 262.0 297.098206 430.0 323.077087 206.0 339.109314 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336561 PEPMASS=551.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isousnic acid (delta mass: 208.0576 Da; putative annotation: N/A; putative formula: C11H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:11094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336561 SCANS=15022 56.473701 11.0 56.546299 11.0 62.0812 16.0 63.5695 12.0 65.676399 12.0 66.2994 13.0 67.300499 15.0 70.086998 15.0 77.008202 13.0 80.431801 16.0 91.912697 33.0 91.915199 19.0 99.376701 13.0 108.368599 16.0 112.985703 22.0 125.024399 20.0 147.291901 13.0 169.014496 67.0 220.634995 15.0 237.053497 18.0 239.621094 13.0 269.046509 18.0 281.560699 16.0 285.040588 112.0 286.043915 32.0 300.999603 42.0 313.035095 128.0 314.038208 19.0 327.3685 14.0 328.058685 254.0 329.062195 54.0 343.082092 999.0 344.085602 203.0 345.089203 27.0 484.227905 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336562 PEPMASS=449.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 286.2142 Da; putative annotation: N/A; putative formula: C16H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:11419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336562 SCANS=15023 54.913399 109.0 57.162601 117.0 58.070702 107.0 59.013199 999.0 71.013298 438.0 73.0289 318.0 85.029198 209.0 89.024101 522.0 99.844704 141.0 101.0242 641.0 103.039803 259.0 110.421204 127.0 113.024399 288.0 119.035103 285.0 123.008904 330.0 143.034897 157.0 151.002899 185.0 157.220093 135.0 160.560303 176.0 163.061203 376.0 165.128403 428.0 178.949295 191.0 185.210098 137.0 189.091705 233.0 210.391296 143.0 223.133698 178.0 253.706406 156.0 265.144714 251.0 266.437592 143.0 269.230988 156.0 280.836609 158.0 287.222595 376.0 329.233398 396.0 339.572906 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336563 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 268.0788 Da; putative annotation: N/A; putative formula: C14H12N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336563 SCANS=15024 59.013199 75.0 71.013298 90.0 75.008202 40.0 85.029099 101.0 87.0084 40.0 89.024101 81.0 95.013603 23.0 99.008499 31.0 101.0242 40.0 103.003601 12.0 113.024399 215.0 114.027802 13.0 115.003601 15.0 117.019501 10.0 119.035004 24.0 131.035004 17.0 133.014206 57.0 149.045593 13.0 173.045395 20.0 175.024796 14.0 179.055893 13.0 191.056107 939.0 192.059402 74.0 249.0616 31.0 267.072113 999.0 268.075409 129.0 269.076813 13.0 415.145508 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336564 PEPMASS=487.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 146.0676 Da; putative annotation: N/A; putative formula: C7H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_03:scan:4549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336564 SCANS=15025 59.012199 57.0 71.012199 73.0 73.027901 44.0 89.022697 72.0 95.0121 18.0 97.027802 22.0 101.022697 90.0 109.0392 16.0 113.022797 101.0 119.032501 26.0 127.049599 110.0 128.033798 39.0 143.033493 23.0 145.060196 999.0 161.044006 105.0 179.054794 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336565 PEPMASS=409.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 244.0695 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336565 SCANS=15026 72.992203 21.0 80.9646 98.0 91.0541 23.0 103.054398 294.0 119.052299 92.0 128.017105 27.0 129.019302 27.0 129.028793 27.0 147.0439 617.0 165.054901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336566 PEPMASS=481.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 332.1228 Da; putative annotation: N/A; putative formula: C14H24N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336566 SCANS=15027 56.077702 206.0 59.013 631.0 71.013199 413.0 74.2938 218.0 77.729202 212.0 89.0233 999.0 96.968697 620.0 99.489403 212.0 101.024002 277.0 101.7155 274.0 103.046997 242.0 104.251404 196.0 106.112198 216.0 110.023903 540.0 119.034103 676.0 119.318001 198.0 128.0345 419.0 131.035004 371.0 135.054596 214.0 140.0345 357.0 146.930893 223.0 149.044693 300.0 149.980804 231.0 177.067993 245.0 184.061401 311.0 222.452103 298.0 352.826813 242.0 406.020203 221.0 473.419006 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336567 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 198.0295 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1699_Ld1s_liver_P79_20200815061448:scan:82 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336567 SCANS=15028 59.008701 604.0 63.4296 148.0 69.844597 815.0 71.008499 632.0 73.024498 395.0 74.570503 171.0 78.954803 314.0 83.801003 153.0 88.807899 207.0 89.021698 637.0 96.536003 222.0 96.541 243.0 96.968597 456.0 97.028702 297.0 101.023697 999.0 124.990097 155.0 142.441101 181.0 143.033707 234.0 161.044495 976.0 179.055893 525.0 180.016006 153.0 193.644608 169.0 221.066498 424.0 221.110306 155.0 248.078705 176.0 251.391403 184.0 310.964813 158.0 311.901489 181.0 320.89389 167.0 341.109406 237.0 393.352203 162.0 412.921204 161.0 536.918091 190.0 539.137817 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336568 PEPMASS=673.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 524.2981 Da; putative annotation: N/A; putative formula: C28H44O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336568 SCANS=15029 58.757999 46.0 58.895302 44.0 59.0131 169.0 59.472599 44.0 71.013298 215.0 80.570702 54.0 84.568398 50.0 85.432602 53.0 86.683098 48.0 87.5476 60.0 89.024002 480.0 92.6856 61.0 94.486298 49.0 94.936996 55.0 99.044899 207.0 101.0243 98.0 110.117699 53.0 111.228104 55.0 112.985603 234.0 113.024399 115.0 120.522797 49.0 125.024597 114.0 125.097298 214.0 131.035004 224.0 138.7686 52.0 149.045593 129.0 153.595596 60.0 164.664093 51.0 187.097595 103.0 191.055801 120.0 196.654694 52.0 242.986801 56.0 258.424286 61.0 263.650604 60.0 301.217102 244.0 302.220886 79.0 333.243591 999.0 334.246185 262.0 353.475494 57.0 370.197601 73.0 378.887207 53.0 478.443909 56.0 484.814087 58.0 489.569214 58.0 537.337585 57.0 547.714478 60.0 656.662903 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336569 PEPMASS=719.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 540.1498 Da; putative annotation: N/A; putative formula: C26H36O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:4674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336569 SCANS=15030 59.0131 142.0 59.013302 220.0 59.013599 216.0 59.013802 136.0 71.012901 273.0 71.013199 598.0 71.013496 949.0 71.013802 999.0 71.014099 662.0 71.014297 331.0 72.992599 109.0 72.992897 146.0 72.993202 117.0 73.029297 118.0 83.013603 113.0 83.013901 137.0 85.029701 116.0 87.008698 117.0 89.023903 181.0 89.0243 285.0 89.024696 295.0 89.025101 194.0 97.029198 127.0 97.029602 151.0 97.030098 108.0 101.0233 188.0 101.023804 354.0 101.0243 506.0 101.024803 439.0 101.025299 266.0 101.025703 106.0 113.023903 110.0 113.024498 144.0 113.025002 110.0 143.034805 120.0 143.035599 111.0 161.043594 258.0 161.044601 476.0 161.045593 669.0 161.046494 570.0 161.047501 344.0 161.048492 135.0 179.054504 159.0 179.055603 256.0 179.056793 269.0 179.057907 178.0 221.065201 121.0 221.066696 165.0 221.068298 134.0 377.0849 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336570 PEPMASS=959.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 618.3787 Da; putative annotation: N/A; putative formula: C37H54N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_A_Nocardioides_sp_URHA0020______Run46:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336570 SCANS=15031 71.012497 818.0 81.025703 184.0 89.023003 999.0 101.0233 917.0 113.023003 381.0 119.0336 234.0 131.0336 356.0 140.332397 175.0 160.887604 250.0 161.044495 684.0 162.865707 207.0 196.507004 177.0 275.077301 357.0 313.151703 196.0 403.046387 191.0 635.378113 278.0 959.481689 944.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336571 PEPMASS=178.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 29.8944 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:5208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336571 SCANS=15032 52.721298 22.0 57.034199 45.0 58.005501 33.0 59.010201 36.0 59.0135 693.0 70.130501 24.0 71.013603 384.0 72.992798 54.0 78.9589 999.0 80.958 46.0 80.963203 681.0 81.034302 75.0 83.013496 69.0 85.029404 348.0 89.024399 697.0 97.029602 103.0 100.285896 25.0 101.024696 224.0 106.250198 29.0 113.024399 57.0 119.035103 25.0 131.034805 226.0 135.045105 55.0 137.826797 30.0 149.584702 26.0 158.925507 71.0 160.929504 397.0 161.045593 567.0 168.769394 26.0 178.815002 225.0 178.923706 34.0 178.940201 383.0 179.035294 95.0 179.056 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336572 PEPMASS=746.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 405.1248 Da; putative annotation: N/A; putative formula: C20H23NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336572 SCANS=15033 61.984501 72.0 71.0112 17.0 73.030296 22.0 89.019798 36.0 97.027397 36.0 98.0308 13.0 101.025497 107.0 102.028099 17.0 143.033096 56.0 144.039993 22.0 145.040298 13.0 146.037201 13.0 161.045502 999.0 162.045807 357.0 163.047394 170.0 164.050293 36.0 179.054199 342.0 180.057999 156.0 181.0569 61.0 182.060593 22.0 263.076202 92.0 264.080109 38.0 265.090515 22.0 266.089111 23.0 281.095215 17.0 282.095093 35.0 283.106201 13.0 284.105011 13.0 341.111694 285.0 342.114288 291.0 343.118408 190.0 344.113586 114.0 401.136902 13.0 402.148102 17.0 403.140686 13.0 404.100708 55.0 684.253113 13.0 686.24707 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336573 PEPMASS=521.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 342.2768 Da; putative annotation: N/A; putative formula: C20H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:11620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336573 SCANS=15034 54.850601 80.0 56.076099 91.0 56.317001 77.0 56.457001 97.0 57.241501 89.0 59.013199 682.0 65.079803 91.0 65.299004 79.0 67.332298 90.0 71.013298 855.0 72.665298 83.0 73.028999 321.0 79.837196 83.0 81.861099 78.0 85.029099 322.0 89.024101 445.0 95.013702 176.0 99.008598 123.0 101.0242 794.0 103.125702 85.0 112.985603 999.0 113.024498 431.0 115.0401 100.0 118.1297 101.0 119.710602 86.0 125.0242 145.0 150.031906 140.0 161.045197 229.0 165.055695 433.0 170.102707 92.0 192.123703 103.0 195.066101 228.0 205.709595 92.0 212.9767 97.0 221.008606 102.0 234.297104 110.0 251.740005 116.0 263.17749 98.0 287.222687 126.0 298.048401 265.0 313.071411 675.0 314.076294 143.0 419.265015 118.0 425.041992 119.0 449.271912 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336574 PEPMASS=535.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol (delta mass: 120.0408 Da; putative annotation: N/A; putative formula: C8H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336574 SCANS=15035 58.004799 18.0 59.009399 18.0 59.012501 660.0 61.987202 76.0 69.033203 22.0 71.012497 605.0 72.991699 55.0 73.028 107.0 81.032997 26.0 83.012604 67.0 85.028198 149.0 87.0075 83.0 89.023003 999.0 97.027901 38.0 99.0075 53.0 101.023003 566.0 109.028198 40.0 111.0075 19.0 113.023102 333.0 113.059196 27.0 119.025002 23.0 119.033699 428.0 121.028198 32.0 125.023102 161.0 130.086197 25.0 131.0336 37.0 135.043701 48.0 137.023102 21.0 139.038406 24.0 143.033401 65.0 149.044601 46.0 151.039505 18.0 151.075195 33.0 161.044296 124.0 164.046707 36.0 164.083099 150.0 165.091095 131.0 175.039703 33.0 179.054993 64.0 179.070801 74.0 193.050095 24.0 193.086197 23.0 197.044693 38.0 221.066101 34.0 242.058502 19.0 245.066498 32.0 253.072403 33.0 269.082489 19.0 285.113586 47.0 408.431 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336575 PEPMASS=405.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin H2 (delta mass: 53.9871 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336575 SCANS=15036 57.0345 20.0 58.8116 15.0 59.013802 47.0 60.118198 13.0 62.944401 16.0 72.696899 13.0 73.3377 13.0 91.895401 14.0 102.196503 14.0 109.065804 29.0 113.097 15.0 113.357498 14.0 121.065804 18.0 124.052902 46.0 125.060402 18.0 135.081497 46.0 147.117905 27.0 153.091705 27.0 159.081497 20.0 161.097 20.0 161.938705 14.0 174.105194 12.0 179.144608 14.0 183.1026 19.0 189.128601 287.0 191.108093 33.0 194.341599 13.0 194.481094 15.0 196.604996 18.0 205.123306 32.0 206.131195 56.0 207.138702 48.0 217.159805 56.0 229.196198 99.0 233.118301 235.0 235.169907 25.0 243.175903 17.0 247.206497 23.0 251.128906 345.0 261.221588 15.0 271.206787 485.0 273.186005 81.0 289.217285 232.0 315.196594 682.0 333.207214 999.0 340.270111 13.0 351.217987 140.0 369.228699 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336576 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:11535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336576 SCANS=15037 52.430099 155.0 53.952702 143.0 55.8251 155.0 56.884102 178.0 59.013199 742.0 60.347 138.0 61.697899 154.0 61.700001 159.0 61.987701 378.0 71.013298 529.0 73.029198 189.0 73.270401 159.0 77.166397 162.0 81.145897 193.0 85.029198 323.0 87.975502 203.0 89.024101 245.0 89.861 153.0 99.008202 188.0 101.0243 617.0 105.019203 559.0 112.985802 205.0 113.024498 322.0 149.258301 179.0 175.115494 211.0 202.233505 213.0 235.169098 173.0 249.586105 171.0 251.165604 236.0 261.594208 188.0 315.159607 211.0 351.345001 194.0 369.227509 245.0 413.218292 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336577 PEPMASS=532.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 353.1683 Da; putative annotation: N/A; putative formula: C12H15N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336577 SCANS=15038 57.546501 104.0 59.012299 255.0 59.9123 72.0 60.629101 85.0 69.670898 103.0 71.012199 319.0 73.028 226.0 73.759903 87.0 87.159798 96.0 89.022903 405.0 101.022903 638.0 113.023003 228.0 119.033501 218.0 131.999802 97.0 143.033493 268.0 155.736603 102.0 156.165298 113.0 161.044403 999.0 179.054993 422.0 193.975906 118.0 221.066498 408.0 240.673096 92.0 341.108612 159.0 344.388 99.0 395.748688 108.0 455.387695 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336578 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336578 SCANS=15039 57.0336 50.0 59.012901 198.0 69.033501 40.0 71.012802 999.0 72.992104 220.0 73.028503 193.0 75.007797 478.0 80.964104 142.0 81.033501 48.0 83.012802 64.0 84.020599 58.0 85.028603 221.0 87.007797 368.0 87.044098 46.0 89.023499 202.0 94.924004 318.0 95.012604 36.0 97.028397 74.0 99.007797 122.0 99.043999 74.0 101.0233 164.0 103.002502 81.0 110.974602 54.0 111.008003 43.0 113.023598 184.0 115.002701 62.0 115.039398 55.0 117.018097 42.0 125.023399 78.0 127.039101 61.0 129.018494 124.0 131.034302 45.0 141.018005 36.0 143.034393 74.0 145.049896 31.0 149.071304 38.0 157.049896 34.0 161.044495 36.0 175.060806 101.0 176.899994 116.0 177.039505 121.0 178.897202 101.0 179.055603 124.0 205.034302 32.0 219.049896 76.0 219.087006 74.0 219.942703 137.0 237.0056 41.0 237.061493 732.0 237.098907 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336579 PEPMASS=180.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 27.021 Da; putative annotation: N/A; putative formula: HN3O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336579 SCANS=15040 78.2938 128.0 80.570801 128.0 81.043999 171.0 81.739799 145.0 82.028603 195.0 83.023804 378.0 84.0075 252.0 87.477997 153.0 90.782402 170.0 91.028801 327.0 94.028198 219.0 95.023697 813.0 96.007797 313.0 97.039803 199.0 98.023201 269.0 109.039299 999.0 110.023399 451.0 110.035103 201.0 111.019203 192.0 112.039803 164.0 113.066299 140.0 119.0233 184.0 123.019096 218.0 124.917603 153.0 125.033897 188.0 126.008698 308.0 126.783699 165.0 135.0186 297.0 137.0345 456.0 140.444595 167.0 153.030396 451.0 162.029099 214.0 180.041901 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336580 PEPMASS=250.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 82.077 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_2_neg:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336580 SCANS=15041 110.939697 28.0 112.065598 15.0 132.141602 11.0 137.056396 22.0 139.097107 11.0 151.352402 13.0 152.029099 106.0 153.075302 11.0 163.101807 39.0 164.129898 19.0 166.335495 22.0 167.179993 89.0 168.063904 999.0 168.883896 16.0 177.167999 14.0 178.072906 19.0 179.191696 67.0 182.164505 11.0 184.154694 26.0 187.039703 12.0 188.052505 20.0 190.047104 36.0 192.124802 26.0 198.266998 16.0 201.194 11.0 203.200104 30.0 204.245895 29.0 205.133301 410.0 206.144608 222.0 207.088593 53.0 208.074905 12.0 208.983902 12.0 216.156799 14.0 219.303802 10.0 220.212799 24.0 221.2742 30.0 222.175797 22.0 223.125305 26.0 227.041 12.0 227.754196 26.0 228.646896 15.0 230.260803 26.0 231.278 27.0 232.148407 158.0 233.097107 70.0 235.215607 189.0 236.179504 33.0 238.366302 27.0 249.207703 84.0 250.191299 886.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336581 PEPMASS=432.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 132.0514 Da; putative annotation: N/A; putative formula: C6H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336581 SCANS=15042 78.959999 35.0 96.968498 299.0 138.976807 70.0 211.002197 229.0 271.012512 65.0 300.04071 273.0 300.056 34.0 331.042603 359.0 432.093811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336582 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 273.0848 Da; putative annotation: N/A; putative formula: C11H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336582 SCANS=15043 71.012604 464.0 72.991898 90.0 73.028297 115.0 78.957901 69.0 83.012703 64.0 85.028297 134.0 87.007599 44.0 89.023201 687.0 99.0075 43.0 100.903198 35.0 101.0233 999.0 102.026604 51.0 103.038902 435.0 104.926804 33.0 112.984703 32.0 113.023399 162.0 115.038803 37.0 115.919502 64.0 116.927498 165.0 119.033798 412.0 125.0233 45.0 127.038902 32.0 131.033997 142.0 143.033905 333.0 145.0495 88.0 152.010605 56.0 153.018097 36.0 161.044495 90.0 163.038895 32.0 163.060303 604.0 164.063705 37.0 165.039398 57.0 171.101898 253.0 171.945496 31.0 175.039093 161.0 179.055695 79.0 193.049698 72.0 205.071198 666.0 206.075104 61.0 209.117996 449.0 227.128494 33.0 231.101807 41.0 255.066299 40.0 261.134613 40.0 263.149994 48.0 275.093292 108.0 287.18689 43.0 325.038513 87.0 369.027588 32.0 413.182312 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336583 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 196.0581 Da; putative annotation: N/A; putative formula: C6H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336583 SCANS=15044 50.472599 42.0 51.973499 47.0 52.693699 49.0 57.6908 50.0 59.013302 131.0 65.975998 49.0 69.753197 45.0 70.993301 57.0 71.013199 92.0 73.0289 55.0 89.024101 377.0 89.026398 67.0 89.307999 53.0 89.525902 55.0 91.9133 101.0 93.034302 52.0 101.0242 99.0 106.252403 54.0 112.314796 49.0 113.024399 83.0 119.035004 145.0 128.035004 96.0 133.8396 63.0 172.935303 50.0 179.056198 117.0 191.056 999.0 228.980606 90.0 232.155197 56.0 272.970093 106.0 317.703705 56.0 341.108887 142.0 361.49649 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336584 PEPMASS=548.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 45.0217 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336584 SCANS=15045 73.028801 25.0 83.013 17.0 85.028702 30.0 85.855698 10.0 87.007896 25.0 88.039597 113.0 89.023598 277.0 89.043198 11.0 95.0131 16.0 97.029404 18.0 101.023598 229.0 113.023499 236.0 114.018898 11.0 115.0028 40.0 119.034103 116.0 131.034103 47.0 132.029297 646.0 133.032593 150.0 134.034103 16.0 143.034103 55.0 145.061493 17.0 149.044098 11.0 161.044495 168.0 173.5345 44.0 173.553406 22.0 179.039093 15.0 179.055099 275.0 212.223694 11.0 221.065598 145.0 233.065308 57.0 263.075989 14.0 323.096985 28.0 341.108002 91.0 383.118011 294.0 384.119507 17.0 443.140198 81.0 503.1604 999.0 504.16391 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336585 PEPMASS=458.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 289.9828 Da; putative annotation: N/A; putative formula: C9H7O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:4700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336585 SCANS=15046 57.0341 233.0 59.013599 171.0 61.988098 245.0 68.995598 189.0 73.029404 119.0 84.588898 102.0 85.029701 100.0 87.008698 174.0 91.820602 128.0 92.995903 102.0 97.066597 135.0 99.926598 100.0 108.991699 117.0 116.9291 170.0 125.062698 109.0 143.759796 102.0 192.992706 117.0 204.991699 109.0 252.994507 113.0 264.995087 118.0 266.98941 101.0 268.9888 126.0 278.990295 146.0 282.986115 110.0 290.991791 104.0 292.9888 177.0 302.991699 249.0 304.989807 147.0 306.986206 202.0 314.991608 168.0 323.000214 119.0 328.989807 181.0 330.989014 327.0 338.991608 117.0 350.993591 138.0 352.9888 504.0 354.984589 969.0 358.986206 205.0 370.997009 123.0 372.989014 169.0 374.997314 109.0 378.990692 400.0 390.989502 308.0 392.993408 108.0 398.997314 154.0 418.981598 655.0 436.991211 113.0 438.98819 515.0 458.995087 999.0 459.231812 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336586 PEPMASS=835.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 656.343 Da; putative annotation: N/A; putative formula: C35H52N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336586 SCANS=15047 59.012798 999.0 62.595901 85.0 71.012901 622.0 71.926201 96.0 73.028397 194.0 73.428001 111.0 77.695801 97.0 80.718201 97.0 83.175003 108.0 84.031303 100.0 85.028503 204.0 89.023399 721.0 101.0233 889.0 113.023399 460.0 117.418404 97.0 117.766197 109.0 119.034103 461.0 143.034393 163.0 161.044495 269.0 194.782898 112.0 201.993896 103.0 261.110413 98.0 303.492889 215.0 303.515594 230.0 411.352692 131.0 416.862305 122.0 623.4823 98.0 789.391479 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336587 PEPMASS=659.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 480.3094 Da; putative annotation: N/A; putative formula: C20H44N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336587 SCANS=15048 55.8228 129.0 55.973999 117.0 59.012798 767.0 60.119202 111.0 60.9832 120.0 71.012802 999.0 73.028503 397.0 85.028297 312.0 89.0233 247.0 99.007599 174.0 101.0233 856.0 104.433403 127.0 113.023399 558.0 130.479599 124.0 146.511398 140.0 155.967407 136.0 159.028702 236.0 161.044907 667.0 216.792099 254.0 217.697693 126.0 267.152313 126.0 303.502014 189.0 343.106598 210.0 347.795197 132.0 405.983093 136.0 410.57489 149.0 459.482697 141.0 467.299805 769.0 487.669189 133.0 527.257019 142.0 613.360291 869.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336588 PEPMASS=426.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 235.085 Da; putative annotation: N/A; putative formula: C5H13N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336588 SCANS=15049 50.197601 71.0 53.198399 63.0 57.0336 148.0 59.012798 97.0 59.549099 75.0 85.028503 999.0 87.809402 76.0 95.937897 70.0 97.723297 80.0 111.007698 162.0 116.034599 76.0 129.018097 384.0 132.753494 72.0 142.049698 226.0 145.708206 74.0 147.0289 334.0 160.038696 77.0 161.023499 377.0 179.034195 137.0 190.903107 84.0 191.018799 629.0 209.029404 572.0 216.694305 170.0 216.705902 85.0 233.030304 104.0 264.072205 215.0 297.338196 78.0 303.497711 117.0 303.516815 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336589 PEPMASS=673.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.3723 Da; putative annotation: N/A; putative formula: C33H46N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:12754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336589 SCANS=15050 52.530201 116.0 59.0135 398.0 59.0168 135.0 71.013496 307.0 72.961502 124.0 75.008698 259.0 85.029099 556.0 87.008598 133.0 95.014 219.0 99.0084 316.0 113.0242 999.0 117.018898 181.0 129.018997 168.0 162.197006 120.0 163.076401 833.0 175.024902 330.0 218.266098 117.0 255.233398 259.0 429.37619 273.0 605.407104 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336590 PEPMASS=536.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 375.1887 Da; putative annotation: N/A; putative formula: C22H25N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G11:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336590 SCANS=15051 50.936699 70.0 59.0131 359.0 71.013298 999.0 71.0168 100.0 73.028999 424.0 82.969498 62.0 85.029503 295.0 86.058899 80.0 89.0243 331.0 99.009102 145.0 101.0243 983.0 111.518898 72.0 113.0243 514.0 114.826103 83.0 125.025002 86.0 143.035599 94.0 161.0457 548.0 178.117599 84.0 193.7314 70.0 229.834503 88.0 331.179291 176.0 493.228485 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336591 PEPMASS=473.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 106.0475 Da; putative annotation: N/A; putative formula: CH6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336591 SCANS=15052 71.013802 33.0 85.029404 24.0 89.0243 33.0 93.034599 16.0 95.050201 86.0 96.053596 31.0 99.045097 13.0 101.024399 30.0 113.024498 27.0 113.060799 21.0 117.034698 37.0 119.035004 13.0 119.050301 26.0 121.029503 103.0 122.032898 26.0 123.045197 498.0 124.0485 150.0 125.049698 51.0 132.021698 76.0 133.029602 23.0 134.037399 281.0 135.045197 15.0 135.066299 18.0 137.024597 14.0 145.029602 137.0 147.045197 24.0 149.060806 40.0 153.019501 14.0 157.050598 492.0 158.054001 218.0 159.055206 150.0 159.066299 91.0 160.016602 765.0 161.024506 20.0 163.0401 19.0 175.0401 629.0 176.047897 28.0 178.0271 17.0 191.071396 49.0 193.050598 182.0 202.078796 93.0 207.066299 15.0 235.061203 63.0 265.071991 16.0 285.097992 54.0 286.10141 41.0 287.10321 87.0 295.082306 16.0 427.160706 93.0 473.166412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336592 PEPMASS=1125.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 946.4791 Da; putative annotation: N/A; putative formula: C50H71N6O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-03:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336592 SCANS=15053 51.4646 77.0 53.341499 79.0 55.188702 71.0 56.189602 95.0 59.013302 999.0 60.5471 82.0 61.587601 80.0 66.212303 77.0 66.280701 72.0 71.013397 804.0 73.029198 140.0 76.542198 83.0 80.1138 88.0 81.034203 91.0 82.230904 98.0 83.013702 103.0 85.029297 247.0 85.837997 90.0 87.008598 418.0 89.0243 612.0 90.188904 85.0 91.911797 180.0 91.914299 175.0 95.013901 202.0 97.029503 225.0 101.024498 776.0 105.347504 90.0 109.107697 97.0 112.316299 79.0 113.024597 703.0 115.901001 81.0 116.013603 94.0 116.574303 82.0 125.024399 201.0 130.389603 89.0 143.035095 376.0 161.046097 297.0 174.070801 87.0 179.056305 134.0 198.017502 91.0 211.601807 102.0 214.633194 101.0 241.320496 94.0 302.215302 107.0 314.842194 108.0 321.378693 110.0 373.463196 93.0 414.170288 105.0 514.237915 122.0 775.624084 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336593 PEPMASS=561.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 380.1837 Da; putative annotation: N/A; putative formula: C20H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:13452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336593 SCANS=15054 52.977501 57.0 54.056999 60.0 57.9744 75.0 59.012402 676.0 59.2229 54.0 61.987 323.0 70.408798 69.0 71.012398 362.0 73.027901 216.0 82.444298 61.0 85.028198 109.0 87.007599 98.0 89.023003 246.0 101.023102 601.0 101.404503 64.0 102.867798 66.0 103.038696 239.0 119.033699 167.0 146.964798 194.0 152.345901 65.0 163.060303 999.0 174.9552 103.0 204.992996 131.0 205.071304 174.0 207.778107 84.0 342.742615 71.0 352.707306 71.0 395.579712 80.0 401.696198 73.0 420.169586 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336594 PEPMASS=897.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381183-01_C26H31N3O4_ (delta mass: 449.2317 Da; putative annotation: N/A; putative formula: C26H31N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_RA9_01_8259:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336594 SCANS=15055 152.058701 141.0 165.066299 215.0 167.046005 238.0 198.057205 12.0 210.054703 20.0 211.062897 43.0 213.079102 149.0 214.089294 12.0 226.087296 996.0 227.093994 84.0 282.149506 44.0 379.154602 320.0 380.155914 40.0 448.224396 999.0 449.227386 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336595 PEPMASS=559.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 380.2195 Da; putative annotation: N/A; putative formula: C21H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336595 SCANS=15056 52.160702 186.0 56.1437 149.0 59.013802 977.0 66.864899 163.0 71.013802 999.0 85.029701 421.0 89.024597 328.0 91.461601 524.0 95.205704 211.0 101.024498 610.0 140.280106 222.0 161.044998 308.0 246.734894 243.0 277.445709 230.0 322.956207 240.0 324.393005 266.0 381.2276 491.0 416.712708 232.0 513.272888 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336596 PEPMASS=519.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 326.1481 Da; putative annotation: N/A; putative formula: C15H22N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336596 SCANS=15057 71.012398 67.0 71.013 60.0 72.990601 73.0 72.991203 129.0 72.991798 165.0 72.992401 124.0 72.992996 70.0 75.007004 72.0 75.007599 78.0 75.008301 62.0 89.0215 56.0 89.022301 90.0 89.023102 104.0 89.023903 86.0 101.023003 71.0 101.023903 64.0 103.0009 84.0 103.0019 127.0 103.002899 118.0 103.003899 71.0 113.021698 97.0 113.022903 149.0 113.024002 134.0 113.0252 78.0 128.032593 57.0 128.033997 102.0 128.035294 62.0 131.033203 74.0 131.034607 76.0 133.011597 64.0 133.013 74.0 133.014496 61.0 193.029404 170.0 193.031906 302.0 193.0345 413.0 193.037003 344.0 193.039597 205.0 193.042099 76.0 375.116486 82.0 375.123413 306.0 375.13031 639.0 375.137207 994.0 375.144104 999.0 375.151001 645.0 375.157898 313.0 375.164703 85.0 519.167908 91.0 519.179077 157.0 519.190308 163.0 519.201599 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336597 PEPMASS=483.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 142.6511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336597 SCANS=15058 59.012501 315.0 65.849602 11.0 65.851601 14.0 89.022797 36.0 101.023102 10.0 119.033501 23.0 141.016205 999.0 142.018906 27.0 161.044907 19.0 179.055801 93.0 227.201004 26.0 255.231995 98.0 283.265503 26.0 341.10849 903.0 342.111694 112.0 363.091705 56.0 423.114502 60.0 483.270691 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336598 PEPMASS=406.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 227.0361 Da; putative annotation: N/A; putative formula: C10H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_69_18:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336598 SCANS=15059 54.675701 87.0 59.012699 209.0 60.234798 85.0 61.705299 99.0 66.927597 999.0 66.929497 262.0 71.012802 373.0 72.446404 90.0 89.023399 434.0 96.9235 198.0 100.039497 220.0 101.023499 117.0 111.337097 94.0 113.023697 143.0 115.209099 106.0 119.034401 168.0 128.0345 885.0 153.618805 89.0 154.984894 100.0 160.179092 87.0 161.045197 191.0 179.055496 209.0 193.438995 118.0 207.945694 94.0 230.528 95.0 253.217896 92.0 345.77179 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336599 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 38.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336599 SCANS=15060 71.013901 364.0 72.017303 62.0 72.993301 22.0 73.0299 37.0 83.014198 14.0 85.029999 52.0 87.009201 26.0 89.025002 513.0 90.028503 87.0 92.928497 10.0 96.018097 12.0 97.030403 23.0 101.025299 296.0 102.028702 78.0 113.025497 155.0 114.028801 88.0 119.035599 192.0 120.0392 63.0 131.035599 27.0 132.038101 15.0 136.680695 11.0 141.891495 11.0 143.034698 68.0 144.038193 51.0 161.044296 185.0 162.048096 115.0 169.917099 12.0 179.054092 229.0 180.057297 125.0 199.018097 14.0 207.731506 12.0 211.356293 14.0 217.029099 114.0 218.032303 99.0 221.065994 78.0 222.069305 69.0 228.395599 14.0 308.795502 13.0 316.985413 12.0 320.890686 13.0 341.108795 273.0 342.112793 999.0 343.113403 22.0 344.116791 78.0 368.005096 12.0 379.083191 193.0 380.086609 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336600 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- (delta mass: 43.9801 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336600 SCANS=15061 104.033897 78.0 118.028397 393.0 138.013199 55.0 139.021103 25.0 158.059692 15.0 167.052307 75.0 194.045502 11.0 200.017395 21.0 201.024704 16.0 202.032303 363.0 204.011398 26.0 224.071396 42.0 228.0121 44.0 229.020004 33.0 256.044708 11.0 257.051697 62.0 271.066498 12.0 286.090515 999.0 327.630005 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336601 PEPMASS=1021.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 828.4647 Da; putative annotation: N/A; putative formula: C43H60N10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336601 SCANS=15062 101.021599 21.0 103.004204 67.0 111.008698 21.0 113.024498 134.0 113.090897 19.0 131.035507 84.0 133.013702 32.0 157.007797 24.0 175.024307 100.0 193.009293 16.0 193.035706 938.0 193.276901 20.0 193.373001 24.0 193.438293 25.0 193.717804 18.0 193.918594 15.0 193.983505 25.0 194.036499 59.0 195.040894 30.0 198.5616 20.0 450.235413 16.0 493.272614 28.0 499.274109 27.0 812.41449 29.0 841.428772 16.0 954.519775 19.0 955.079529 21.0 955.452393 999.0 955.537109 18.0 955.575623 39.0 955.621582 15.0 955.78009 21.0 956.032898 23.0 956.142273 19.0 956.356628 32.0 956.457214 412.0 956.542908 19.0 956.610107 18.0 957.17511 24.0 957.306213 18.0 957.456909 115.0 957.523987 16.0 957.671509 18.0 958.044373 16.0 958.462708 55.0 958.668396 20.0 958.721008 22.0 959.126099 15.0 959.472473 64.0 972.483093 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336602 PEPMASS=523.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 180.0651 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8406:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336602 SCANS=15063 101.056801 191.0 145.039795 264.0 165.060806 227.0 179.052994 559.0 237.072998 127.0 248.056 151.0 329.143311 212.0 330.142303 195.0 361.162415 999.0 362.426086 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336603 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 13.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S099:scan:18148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336603 SCANS=15064 135.046097 146.0 163.040405 320.0 178.060898 999.0 185.121002 170.0 191.112198 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336604 PEPMASS=401.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 208.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S080:scan:22415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336604 SCANS=15065 101.024399 24.0 113.024399 157.0 131.037094 27.0 175.027603 63.0 193.036102 999.0 194.035995 50.0 213.151199 181.0 216.996201 35.0 217.009201 53.0 302.084686 113.0 303.096985 93.0 318.114288 422.0 319.113312 128.0 329.17099 65.0 343.26239 177.0 395.224304 71.0 395.241089 71.0 396.224792 24.0 397.135101 48.0 397.182404 143.0 397.198792 166.0 398.198486 71.0 399.161987 119.0 399.195099 143.0 401.172913 24.0 401.200287 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336605 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 504.1697 Da; putative annotation: N/A; putative formula: C32H20N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336605 SCANS=15066 71.013496 81.0 87.008698 60.0 89.024399 236.0 96.874901 29.0 101.024597 151.0 113.024597 119.0 119.035103 62.0 131.035095 27.0 143.035202 44.0 161.045807 84.0 179.056198 446.0 221.066803 256.0 281.088104 27.0 323.098785 30.0 341.109406 44.0 503.162506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336606 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:2143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336606 SCANS=15067 51.414799 14.0 59.011902 19.0 59.013199 236.0 61.412701 17.0 61.605598 17.0 61.893299 18.0 63.779202 15.0 71.013397 116.0 71.137703 15.0 71.590401 16.0 83.711304 17.0 89.022003 17.0 89.024101 175.0 91.916 19.0 101.0243 149.0 107.013802 25.0 110.2593 17.0 112.985497 38.0 113.024597 86.0 119.034698 71.0 123.008698 180.0 124.012199 27.0 125.024399 195.0 130.365402 20.0 141.013596 21.0 141.019196 39.0 151.003494 365.0 152.007294 20.0 152.215302 18.0 160.035797 18.0 167.035202 27.0 168.006302 54.0 169.014206 999.0 169.021698 31.0 170.017303 102.0 187.181107 21.0 193.013901 39.0 202.773697 17.0 203.421402 17.0 211.024796 261.0 212.027496 36.0 220.007507 18.0 242.428406 19.0 257.591095 18.0 271.045685 250.0 284.046906 21.0 331.066895 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336607 PEPMASS=1001.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 822.3401 Da; putative annotation: N/A; putative formula: C36H62N4O9S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336607 SCANS=15068 52.7103 143.0 59.012402 431.0 60.280701 140.0 66.056602 171.0 71.012199 443.0 73.027901 550.0 73.238602 131.0 81.695602 134.0 89.022797 529.0 96.958603 640.0 96.968102 244.0 97.028099 378.0 98.259201 157.0 101.023102 999.0 111.847099 155.0 113.0233 417.0 119.033798 273.0 125.022797 290.0 143.034103 170.0 161.044907 679.0 179.055206 248.0 198.917801 159.0 216.928894 161.0 219.086502 253.0 221.066406 471.0 298.763611 176.0 321.120514 223.0 416.845886 181.0 441.160889 204.0 494.459595 166.0 661.245117 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336608 PEPMASS=873.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 724.2282 Da; putative annotation: N/A; putative formula: C40H32N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336608 SCANS=15069 54.308498 127.0 59.012299 394.0 60.238602 145.0 71.012001 263.0 79.694099 164.0 79.976501 164.0 85.968597 148.0 89.022697 440.0 96.958603 999.0 101.022903 514.0 105.607903 164.0 113.022797 199.0 127.283401 178.0 131.032898 246.0 143.033493 325.0 153.960098 156.0 179.054504 415.0 212.214798 180.0 221.066498 445.0 330.051208 202.0 383.12149 342.0 631.369629 209.0 736.360596 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336609 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336609 SCANS=15070 57.0331 246.0 59.012402 543.0 71.012299 233.0 71.048401 82.0 72.9916 103.0 73.027802 37.0 75.007301 145.0 85.028 95.0 87.007301 111.0 89.022903 381.0 96.952599 32.0 96.958603 523.0 99.007103 22.0 99.0438 479.0 101.023003 187.0 105.017601 26.0 111.007004 36.0 113.023003 123.0 115.002403 309.0 115.038696 366.0 117.0177 39.0 119.033302 83.0 123.043297 32.0 125.023201 121.0 127.0019 30.0 128.033707 91.0 130.997192 23.0 131.033295 66.0 133.011902 22.0 133.028702 23.0 133.049194 131.0 135.028793 25.0 136.938797 55.0 151.0392 27.0 151.059998 236.0 157.013107 149.0 161.044296 116.0 163.060303 36.0 175.024094 182.0 175.060196 50.0 189.054398 150.0 193.070999 81.0 207.065399 28.0 233.044403 60.0 248.972794 55.0 251.077499 284.0 266.901001 31.0 294.973785 36.0 295.067688 127.0 295.102997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336610 PEPMASS=224.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336610 SCANS=15071 51.597198 13.0 59.0131 20.0 61.087399 15.0 66.033997 27.0 71.013199 19.0 77.3675 14.0 79.956802 91.0 86.002602 18.0 86.999199 18.0 89.752701 15.0 93.034698 22.0 132.045395 31.0 132.7005 19.0 134.061096 999.0 135.064499 105.0 144.003693 30.0 178.050903 609.0 179.054398 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336611 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 278.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:22717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336611 SCANS=15072 101.025101 43.0 103.004204 54.0 113.0242 212.0 114.026398 19.0 115.003799 12.0 131.035294 81.0 133.012802 18.0 149.049698 10.0 157.012802 23.0 163.026199 26.0 175.026398 103.0 178.065506 41.0 192.428497 11.0 193.036102 999.0 194.038803 190.0 195.046295 74.0 214.038696 15.0 214.049301 26.0 216.0392 23.0 250.020798 120.0 251.024399 18.0 252.016495 68.0 289.145508 22.0 294.004608 108.0 296.008789 68.0 331.185608 58.0 391.139008 28.0 407.275604 114.0 407.297089 27.0 408.282501 40.0 411.192902 11.0 429.268188 16.0 464.246704 12.0 465.160187 20.0 465.179291 12.0 465.250793 536.0 466.200714 16.0 466.248505 146.0 466.278992 25.0 467.252411 53.0 467.274994 12.0 467.31781 28.0 469.18399 12.0 469.242615 17.0 469.266998 23.0 470.040985 637.0 470.253815 17.0 471.048004 209.0 471.255493 52.0 471.281799 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336612 PEPMASS=527.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 212.0692 Da; putative annotation: N/A; putative formula: C11H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-3:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336612 SCANS=15073 59.672298 276.0 65.579002 45.0 71.821297 36.0 75.207497 45.0 79.839203 35.0 121.064697 79.0 123.0802 58.0 139.075104 57.0 147.0802 95.0 163.075302 118.0 165.091095 57.0 182.496201 39.0 190.062302 99.0 191.070694 93.0 207.102005 69.0 233.118698 93.0 249.113602 95.0 251.092102 40.0 253.156601 40.0 277.108002 85.0 285.110199 40.0 315.1604 999.0 325.642487 40.0 341.139709 59.0 343.1539 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336613 PEPMASS=493.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 271.9488 Da; putative annotation: N/A; putative formula: C6N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE45:scan:4005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336613 SCANS=15074 50.357399 50.0 69.033897 116.0 71.049698 241.0 72.615196 43.0 84.990303 49.0 112.985397 999.0 121.029198 181.0 125.045799 47.0 134.036896 68.0 147.6539 43.0 149.096695 137.0 166.423996 47.0 177.091904 106.0 186.987106 58.0 221.081497 436.0 236.043396 45.0 274.454895 57.0 322.257904 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336614 PEPMASS=290.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 201.0797 Da; putative annotation: N/A; putative formula: C12H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:10_b2t1__double_KO:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336614 SCANS=15075 58.004902 21.0 59.012699 276.0 71.012703 112.0 72.991898 28.0 89.0233 409.0 91.039001 999.0 152.049698 42.0 154.065399 118.0 156.080902 44.0 172.076508 22.0 198.055405 114.0 290.103607 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336615 PEPMASS=429.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 236.0366 Da; putative annotation: N/A; putative formula: C8H14O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336615 SCANS=15076 57.033199 181.0 59.012501 569.0 71.012497 486.0 72.991699 263.0 73.027901 146.0 75.007301 235.0 85.028 999.0 87.007301 115.0 89.023003 231.0 95.012497 149.0 96.958702 478.0 99.007401 276.0 103.002403 182.0 113.023102 999.0 119.279297 59.0 121.932198 58.0 131.034393 74.0 146.669205 61.0 151.925995 66.0 162.475601 69.0 175.024002 85.0 178.466507 73.0 185.117599 101.0 193.034698 215.0 229.807495 70.0 253.144806 132.0 429.071808 97.0 429.198914 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336616 PEPMASS=371.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 196.0194 Da; putative annotation: N/A; putative formula: C9H8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336616 SCANS=15077 51.511101 31.0 57.0331 43.0 59.012501 226.0 60.032299 34.0 71.012497 130.0 72.958199 29.0 73.028198 31.0 75.007103 91.0 80.560799 32.0 85.028099 244.0 87.007401 71.0 89.022903 44.0 91.674698 31.0 94.596298 37.0 95.012497 81.0 99.007202 80.0 113.023399 192.0 117.018204 50.0 129.017105 37.0 135.044296 53.0 164.806702 36.0 167.016098 110.0 195.011307 999.0 214.5271 40.0 313.124786 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336617 PEPMASS=269.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336617 SCANS=15078 53.614601 32.0 59.012501 34.0 69.032898 36.0 69.529999 101.0 69.534103 69.0 72.991402 31.0 79.956001 37.0 80.963402 40.0 81.033203 39.0 89.815498 30.0 93.033203 42.0 96.781097 51.0 96.958603 37.0 107.0485 68.0 108.019897 36.0 109.028099 144.0 119.048302 41.0 121.027802 58.0 122.027397 47.0 122.035896 583.0 123.006897 75.0 123.043297 79.0 124.014999 84.0 125.0233 147.0 135.043701 247.0 136.014893 121.0 137.023499 143.0 137.059402 999.0 144.222504 32.0 145.028198 58.0 151.038895 61.0 159.779999 30.0 161.022598 36.0 163.038803 434.0 165.018707 37.0 169.012497 71.0 179.0336 130.0 181.049194 295.0 181.086197 39.0 189.017899 76.0 195.028107 49.0 207.029007 806.0 207.063599 31.0 225.039902 367.0 225.058594 55.0 225.076096 42.0 251.019501 131.0 251.054504 38.0 269.029602 383.0 269.066498 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336618 PEPMASS=277.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 96.058 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336618 SCANS=15079 59.02 59.0 79.957497 69.0 81.041298 17.0 83.050797 70.0 91.057098 37.0 93.031197 18.0 93.038696 287.0 95.051201 298.0 96.960197 94.0 105.035004 49.0 107.051003 228.0 119.049301 63.0 120.051697 32.0 121.028603 42.0 121.067398 42.0 121.654099 63.0 122.037804 874.0 123.040604 106.0 125.023003 161.0 133.059692 22.0 133.067795 44.0 137.058502 157.0 138.064499 203.0 139.035995 45.0 139.046799 68.0 147.085098 70.0 158.069 24.0 163.039398 49.0 167.033096 999.0 168.042404 75.0 168.048492 50.0 170.074402 100.0 182.056595 65.0 182.069504 26.0 199.084503 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336619 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 180.0787 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-1-E028_IR002_126:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336619 SCANS=15080 59.012199 197.0 69.032997 18.0 70.9832 15.0 71.012199 235.0 73.027702 26.0 77.398102 19.0 85.027901 26.0 89.022697 149.0 97.027901 40.0 99.0075 64.0 101.023201 29.0 115.038498 18.0 123.990898 18.0 125.023102 159.0 135.0298 471.0 135.969498 20.0 138.030899 90.0 140.393799 19.0 154.767807 19.0 162.711304 18.0 166.618301 18.0 233.066101 46.0 267.073486 999.0 293.087494 76.0 378.323792 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336620 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336620 SCANS=15081 52.161999 102.0 55.8755 80.0 57.0336 171.0 59.012901 759.0 66.769096 87.0 69.033302 103.0 71.012802 414.0 71.048897 141.0 72.992104 371.0 73.028397 409.0 75.0075 285.0 81.033501 209.0 83.012802 94.0 83.049103 134.0 85.028397 440.0 87.007797 809.0 87.0439 133.0 87.8377 110.0 95.049301 138.0 95.155701 90.0 97.028297 243.0 99.043999 247.0 101.023399 999.0 107.049698 158.0 109.028397 154.0 111.044098 195.0 113.023201 284.0 113.0597 167.0 115.0392 188.0 123.044296 334.0 125.023499 125.0 125.059402 201.0 127.0392 152.0 138.054703 125.0 139.075302 106.0 141.055099 102.0 143.034698 687.0 153.056595 92.0 155.070496 136.0 169.049606 150.0 187.096497 95.0 225.701706 163.0 225.723099 144.0 231.531097 96.0 233.129196 145.0 245.065308 132.0 245.751495 91.0 277.091492 727.0 277.127289 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336621 PEPMASS=273.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 104.0265 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:3327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336621 SCANS=15082 83.014397 90.0 93.0354 500.0 107.014999 278.0 117.035698 29.0 125.025002 120.0 135.045395 25.0 151.003006 999.0 159.044098 33.0 161.023407 34.0 161.059692 12.0 163.039093 13.0 169.012802 126.0 178.996597 716.0 187.038498 36.0 201.054306 53.0 205.049103 11.0 229.0504 28.0 245.045593 326.0 273.040802 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336622 PEPMASS=313.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 162.0505 Da; putative annotation: N/A; putative formula: C10H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS1_neg:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336622 SCANS=15083 81.035103 45.0 93.034798 126.0 101.023804 78.0 106.041496 59.0 107.050201 332.0 108.022102 194.0 109.028603 360.0 113.024902 115.0 121.027496 39.0 137.024094 38.0 151.039001 293.0 153.018906 246.0 281.112915 56.0 313.090698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336623 PEPMASS=505.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336623 SCANS=15084 52.9207 62.0 53.670601 52.0 53.765301 55.0 54.742401 61.0 59.012402 381.0 60.161701 60.0 61.986801 215.0 65.491302 69.0 71.012398 418.0 72.991699 363.0 73.028 163.0 83.012299 102.0 85.027901 166.0 87.0075 90.0 89.023003 461.0 91.7985 124.0 91.803497 94.0 93.032997 123.0 95.012398 98.0 101.023003 479.0 109.028 270.0 113.023102 297.0 119.033501 176.0 120.669998 64.0 121.027901 245.0 123.0439 689.0 124.284103 61.0 129.438004 62.0 135.043793 697.0 137.023499 78.0 137.059204 199.0 139.038498 185.0 147.158096 79.0 147.194794 72.0 149.023193 999.0 151.038803 160.0 161.023193 178.0 161.044296 109.0 163.039795 113.0 165.018906 95.0 167.033707 249.0 179.033905 446.0 181.049698 891.0 197.044006 397.0 202.295593 70.0 221.066406 187.0 223.024597 85.0 223.059799 303.0 362.17099 80.0 505.151703 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336624 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 71.9874 Da; putative annotation: N/A; putative formula: CHN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0150:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336624 SCANS=15085 78.917999 13.0 80.916298 58.0 83.049599 13.0 97.029099 14.0 97.065498 17.0 100.016403 50.0 101.024002 20.0 127.076401 20.0 151.112595 33.0 169.102295 164.0 171.066299 48.0 177.128098 12.0 179.0867 18.0 179.107697 16.0 181.1026 14.0 191.143906 67.0 197.097305 347.0 197.117706 42.0 206.0737 14.0 207.081894 46.0 207.139496 12.0 209.0979 28.0 209.154602 72.0 210.068497 18.0 221.118805 13.0 223.076294 24.0 224.083801 24.0 225.092194 951.0 235.076996 16.0 235.134201 74.0 235.1707 25.0 236.084106 17.0 238.063507 27.0 241.087494 59.0 243.102493 497.0 251.071503 12.0 251.128098 12.0 252.0793 104.0 253.087097 765.0 253.144394 93.0 253.180893 77.0 269.081604 124.0 269.139313 132.0 279.124603 24.0 279.160004 36.0 296.840698 45.0 297.076996 999.0 297.134003 287.0 297.170593 374.0 297.206696 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336625 PEPMASS=435.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid (delta mass: 74.0388 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336625 SCANS=15086 59.014 999.0 71.014503 286.0 73.0299 500.0 83.014099 175.0 85.0308 122.0 89.024902 217.0 101.025002 656.0 113.024597 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336626 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lariciresinol (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336626 SCANS=15087 101.024399 12.0 109.029503 123.0 123.045197 11.0 151.0401 28.0 159.045197 83.0 161.045593 12.0 173.060898 70.0 189.055801 64.0 191.071396 43.0 202.078796 39.0 203.071396 37.0 241.050705 130.0 255.066406 112.0 256.074097 10.0 269.082092 16.0 283.097687 11.0 295.097809 16.0 298.084595 10.0 299.092499 104.0 313.108185 206.0 323.098389 21.0 327.124115 15.0 329.103088 105.0 343.118896 54.0 344.126495 450.0 359.149994 999.0 359.1716 11.0 521.203125 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336627 PEPMASS=509.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 330.2404 Da; putative annotation: N/A; putative formula: C18H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E4_422:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336627 SCANS=15088 50.126099 218.0 53.526299 195.0 55.569199 202.0 59.013199 658.0 59.926498 194.0 62.470402 216.0 68.506302 228.0 71.013298 999.0 72.1502 218.0 73.029099 407.0 78.967903 237.0 85.0289 459.0 89.023804 322.0 101.024101 960.0 113.024399 296.0 193.949707 304.0 347.241089 513.0 509.294098 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336628 PEPMASS=494.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 188.0295 Da; putative annotation: N/A; putative formula: C3H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336628 SCANS=15089 128.036697 190.0 135.059006 39.0 143.043701 462.0 154.994598 42.0 177.028305 89.0 210.092102 97.0 254.086304 268.0 272.084015 499.0 306.076202 999.0 494.149414 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336629 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100930 Methyl Salicylate|2-Hydroxybenzoic acid methyl ester|Methyl 2-hydroxybenzoate|Oil of wintergreen|Wintergreen oil|Gaultheriaoel|Gaultheria oil|Pyrola|Panalgesic|Methyl Salicylic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336629 SCANS=15090 59.009399 15.0 59.012501 486.0 65.0382 18.0 67.017502 56.0 68.996696 72.0 74.989601 25.0 77.0383 35.0 79.017502 19.0 79.955902 82.0 80.025299 18.0 81.033203 60.0 91.017403 16.0 93.033203 156.0 94.028503 73.0 95.012604 42.0 95.048698 38.0 96.9589 18.0 97.028198 27.0 99.007301 55.0 107.012199 37.0 107.048698 29.0 108.020302 139.0 109.028 348.0 111.007202 37.0 121.028 40.0 121.064201 71.0 122.035599 29.0 123.007202 71.0 123.043602 700.0 124.014702 65.0 125.022903 100.0 135.007202 119.0 135.043701 48.0 136.015305 42.0 136.0513 45.0 137.022903 26.0 139.001907 20.0 139.038605 20.0 150.030594 39.0 151.038696 999.0 151.0746 65.0 153.018005 253.0 153.054199 186.0 165.054306 35.0 167.0336 28.0 180.005295 78.0 180.041702 30.0 194.992203 18.0 195.0289 645.0 195.065002 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336630 PEPMASS=371.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 176.0488 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336630 SCANS=15091 57.034901 34.0 59.014099 70.0 61.064301 17.0 66.930099 13.0 71.014297 46.0 72.9935 20.0 75.009201 88.0 85.0298 167.0 89.025002 37.0 99.009003 110.0 101.024902 16.0 117.035103 32.0 129.019897 182.0 134.037796 298.0 149.061096 82.0 159.030807 59.0 177.041199 163.0 178.028397 37.0 191.072403 28.0 193.028503 26.0 193.034195 18.0 193.051498 999.0 193.074402 31.0 195.051804 526.0 207.067993 18.0 208.074799 236.0 209.045395 50.0 209.085907 145.0 233.492203 17.0 370.871307 43.0 371.09201 33.0 371.18399 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336631 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 180.042 Da; putative annotation: 2-Hydroxy-3,4-dimethoxybenzoic acid; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336631 SCANS=15092 53.743 107.0 59.013 365.0 65.592201 116.0 71.013 436.0 89.023903 982.0 89.317101 135.0 94.667801 124.0 101.0242 190.0 103.403198 129.0 106.967102 142.0 109.893997 131.0 127.413002 131.0 138.032501 291.0 143.034698 140.0 151.809601 147.0 152.748306 135.0 153.055893 217.0 170.419098 153.0 179.0569 234.0 182.023407 295.0 197.045303 999.0 224.820908 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336632 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 72.0213 Da; putative annotation: (S)-LACTATE; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336632 SCANS=15093 59.0135 480.0 64.583801 58.0 71.013496 284.0 73.029503 95.0 73.8573 55.0 79.9571 75.0 80.964798 202.0 85.029404 106.0 89.024101 999.0 97.029297 64.0 100.461403 66.0 101.024498 88.0 115.075897 69.0 128.346695 64.0 150.721695 63.0 154.073898 72.0 181.071701 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336633 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 278.1152 Da; putative annotation: 2-[(E)-{4-[(2-Hydroxyethyl)amino]quinazolin-2(1H)-ylidene}amino]phenol; putative formula: C16H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336633 SCANS=15094 59.010101 30.0 59.012402 377.0 59.090199 32.0 62.150101 30.0 70.460098 35.0 71.012299 265.0 73.027901 83.0 75.2995 33.0 82.871399 36.0 83.012299 72.0 85.027901 103.0 89.023003 311.0 96.958603 48.0 99.007401 60.0 101.023201 197.0 111.044601 44.0 113.023003 149.0 119.033798 90.0 119.948402 35.0 125.0233 42.0 132.970596 35.0 138.135605 35.0 143.106506 49.0 175.096802 93.0 215.999405 42.0 265.072601 70.0 272.996002 48.0 277.106903 54.0 279.167603 39.0 280.095093 265.0 295.118713 999.0 300.801788 41.0 427.156006 107.0 427.204803 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336634 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 178.0481 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336634 SCANS=15095 51.825199 50.0 56.555 41.0 57.033298 59.0 57.2929 38.0 59.0126 412.0 71.012604 634.0 73.028297 238.0 75.007599 171.0 83.012703 98.0 85.028297 700.0 87.007599 369.0 88.141403 40.0 89.023201 197.0 95.012703 102.0 99.007599 164.0 101.0233 530.0 103.002701 56.0 108.021202 43.0 111.007797 54.0 113.0233 999.0 115.002502 52.0 117.018097 79.0 121.736198 46.0 131.033997 66.0 151.493698 50.0 161.0448 345.0 163.060593 83.0 175.0242 53.0 177.076202 105.0 201.801407 44.0 207.050201 60.0 220.939499 158.0 220.959 123.0 220.972504 186.0 220.983093 118.0 235.601395 44.0 251.655304 42.0 281.088196 114.0 305.203705 42.0 339.093506 628.0 339.129608 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336635 PEPMASS=827.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2154 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098487_n:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336635 SCANS=15096 52.7295 179.0 55.001999 171.0 55.826698 169.0 59.012299 280.0 67.441002 204.0 71.012299 429.0 71.373703 199.0 87.907799 225.0 89.023102 493.0 96.9589 999.0 101.023102 562.0 113.022697 482.0 125.971603 202.0 129.264801 244.0 161.044403 293.0 179.055801 281.0 335.688293 244.0 366.369995 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336636 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 146.0738 Da; putative annotation: 4-Phenylbutyric acid; putative formula: C10H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336636 SCANS=15097 59.012402 322.0 71.012497 594.0 71.314903 98.0 72.110703 81.0 73.028297 115.0 76.604698 98.0 83.012398 95.0 85.028099 211.0 89.023003 305.0 94.546898 84.0 99.007301 114.0 101.023201 573.0 113.023201 389.0 148.052094 465.0 161.044907 309.0 163.075394 999.0 221.065704 183.0 247.072098 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336637 PEPMASS=735.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 574.1747 Da; putative annotation: 1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl)hexitol; putative formula: C28H30O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336637 SCANS=15098 51.172199 20.0 52.076599 19.0 57.033298 33.0 59.012501 170.0 66.8358 17.0 69.033302 21.0 71.012497 462.0 72.991699 20.0 73.028099 165.0 81.033096 25.0 83.012497 77.0 85.028198 167.0 85.598602 20.0 85.916496 17.0 87.007401 37.0 89.023102 200.0 95.012604 33.0 96.916 76.0 97.028297 116.0 97.334801 20.0 98.389801 22.0 101.016998 27.0 101.023201 325.0 103.227699 19.0 113.023201 348.0 115.038803 59.0 119.033997 89.0 125.023499 67.0 143.034103 318.0 153.639099 24.0 161.044693 999.0 162.1633 19.0 179.054794 115.0 208.160904 19.0 211.447296 20.0 221.930099 20.0 230.167007 24.0 311.706696 21.0 323.097687 28.0 350.494904 21.0 392.894897 20.0 434.914703 23.0 467.136688 37.0 497.149689 59.0 533.250793 20.0 569.17218 59.0 611.189209 93.0 629.188904 31.0 689.214417 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336638 PEPMASS=782.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 621.3908 Da; putative annotation: N/A; putative formula: C36H47N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336638 SCANS=15099 59.0126 99.0 67.819 152.0 71.012604 322.0 73.028297 103.0 85.028198 87.0 89.023201 107.0 99.007698 50.0 101.0233 307.0 103.038803 52.0 113.023399 201.0 119.033798 50.0 131.033905 29.0 143.034393 83.0 159.029404 41.0 159.479904 26.0 161.044907 272.0 205.071701 47.0 320.800201 24.0 328.820709 24.0 335.463806 26.0 590.367615 65.0 638.502625 32.0 736.430481 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336639 PEPMASS=1250.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (delta mass: 921.0068 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3014:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336639 SCANS=15100 75.004997 11.0 102.573097 16.0 112.052399 11.0 125.998497 12.0 141.126602 25.0 155.143005 122.0 169.162003 18.0 177.163895 74.0 179.178299 114.0 181.149002 16.0 183.181107 13.0 193.156693 38.0 195.177704 33.0 197.190201 157.0 198.197906 23.0 211.166504 26.0 213.187195 130.0 214.193604 14.0 223.170593 323.0 239.163895 27.0 240.171097 11.0 241.173706 20.0 242.982895 11.0 249.156296 21.0 267.158997 506.0 268.166107 39.0 285.167511 28.0 329.160309 999.0 330.163391 120.0 442.974396 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336640 PEPMASS=217.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336640 SCANS=15101 54.4296 227.0 57.0331 353.0 59.012402 505.0 69.725304 825.0 72.991501 321.0 73.028198 415.0 83.048798 362.0 96.778801 344.0 111.007599 301.0 111.0438 643.0 122.192101 211.0 127.038597 473.0 128.962997 659.0 129.053894 518.0 143.117798 258.0 145.048996 553.0 155.033203 501.0 172.952896 842.0 173.080902 319.0 177.177994 229.0 181.665894 220.0 187.108002 810.0 199.023895 347.0 199.059692 245.0 216.980896 248.0 217.016495 246.0 217.034805 999.0 217.070602 981.0 217.119293 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336641 PEPMASS=425.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 246.0747 Da; putative annotation: N/A; putative formula: C11H18O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_17_HILICneg:scan:13922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336641 SCANS=15102 47.597801 209.0 59.014099 999.0 70.3386 226.0 71.013901 350.0 72.017197 211.0 73.029404 299.0 85.029404 194.0 87.909203 202.0 89.024902 749.0 101.024902 640.0 102.028503 305.0 161.046097 658.0 162.049698 264.0 169.654099 211.0 179.0569 363.0 221.067703 725.0 222.070908 734.0 231.307098 219.0 246.381393 205.0 258.085785 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336642 PEPMASS=455.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 306.1674 Da; putative annotation: N/A; putative formula: C14H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:7250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336642 SCANS=15103 50.1717 23.0 51.0355 27.0 58.004501 31.0 59.0121 292.0 61.6674 31.0 62.712601 26.0 63.5509 29.0 65.580597 26.0 71.012199 560.0 72.9916 59.0 73.027901 166.0 78.957497 85.0 83.012299 50.0 85.027802 214.0 87.007103 38.0 89.022598 333.0 90.504204 31.0 92.188202 69.0 92.193298 68.0 96.958603 436.0 96.9683 116.0 98.954803 42.0 99.007301 73.0 101.022797 715.0 111.007202 79.0 113.022697 243.0 119.033501 40.0 125.022903 72.0 131.033401 274.0 143.033493 61.0 149.044205 91.0 159.028305 63.0 161.0439 221.0 163.039703 44.0 233.064697 60.0 241.002808 98.0 277.165405 999.0 375.202087 101.0 409.208313 975.0 455.147705 388.0 455.199707 169.0 455.316803 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336643 PEPMASS=589.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 440.2767 Da; putative annotation: N/A; putative formula: C28H42P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:12317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336643 SCANS=15104 50.141899 129.0 50.721802 125.0 51.520901 138.0 55.573299 146.0 59.013199 585.0 61.987701 249.0 71.013298 509.0 73.169998 151.0 78.024803 173.0 82.081001 157.0 83.412903 148.0 89.024101 579.0 94.538696 160.0 101.024101 271.0 112.985497 843.0 131.034897 999.0 135.270905 180.0 140.473999 151.0 168.856201 157.0 191.056198 467.0 196.7892 164.0 199.793106 172.0 248.961304 267.0 250.347305 193.0 277.21759 194.0 293.648407 167.0 301.275299 179.0 301.851013 190.0 406.899902 172.0 589.323303 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336644 PEPMASS=930.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 622.8857 Da; putative annotation: N/A; putative formula: C21H21NOS10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336644 SCANS=15105 81.033699 16.0 83.013 161.0 85.028603 32.0 87.003304 13.0 87.007896 950.0 89.023399 71.0 94.029198 11.0 95.012703 14.0 96.044701 27.0 97.028702 40.0 98.060402 24.0 100.039497 60.0 101.023499 78.0 108.044403 32.0 109.0289 60.0 112.039497 64.0 113.023598 122.0 114.055099 26.0 115.002701 36.0 119.034103 52.0 122.060501 21.0 123.044701 12.0 124.039299 11.0 125.023804 15.0 126.055199 166.0 127.0392 16.0 136.039398 12.0 138.055298 119.0 140.070801 29.0 142.050201 244.0 143.034302 39.0 150.055206 55.0 153.018707 11.0 154.050201 173.0 161.044907 27.0 168.065994 119.0 170.045197 80.0 179.055099 29.0 180.066101 33.0 184.061203 11.0 194.045502 23.0 202.071304 19.0 272.077698 24.0 290.049194 13.0 290.060211 15.0 290.087799 999.0 305.036407 18.0 308.297302 24.0 364.121796 11.0 592.562317 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336645 PEPMASS=369.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 204.0273 Da; putative annotation: N/A; putative formula: C2H5N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336645 SCANS=15106 59.016499 18.0 68.996803 62.0 91.052597 13.0 99.012398 19.0 103.055801 43.0 112.983902 52.0 119.049698 20.0 130.087601 21.0 135.031204 999.0 147.044296 252.0 148.048401 51.0 165.054504 322.0 166.059402 108.0 233.103394 21.0 247.043106 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336646 PEPMASS=269.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 180.0904 Da; putative annotation: N/A; putative formula: C2H12N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336646 SCANS=15107 52.146198 53.0 58.0284 49.0 59.012798 267.0 71.012802 79.0 73.028503 133.0 74.023697 154.0 81.616402 44.0 85.028397 67.0 87.007698 169.0 88.039398 133.0 89.023399 999.0 93.321899 41.0 101.023598 48.0 116.071503 54.0 128.107407 59.0 129.018707 68.0 130.0867 122.0 130.651703 49.0 131.034393 71.0 134.533798 43.0 135.091904 102.0 140.071304 83.0 155.082001 366.0 163.060593 218.0 163.075806 110.0 165.102402 67.0 179.081497 265.0 223.082596 96.0 224.947006 42.0 225.077606 107.0 225.124802 103.0 225.162201 61.0 269.064697 256.0 269.114288 495.0 269.150787 245.0 269.212006 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336647 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336647 SCANS=15108 55.018902 20.0 57.0345 36.0 59.012199 14.0 59.013802 216.0 69.0345 24.0 71.013802 154.0 73.029404 217.0 85.029404 130.0 89.024399 39.0 97.029404 64.0 101.0205 12.0 101.0243 289.0 103.040001 21.0 113.0243 27.0 115.040001 45.0 127.039803 16.0 131.034897 19.0 145.050598 15.0 161.0457 12.0 163.061203 505.0 173.473801 28.0 202.078796 38.0 283.118591 999.0 283.137787 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336648 PEPMASS=707.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 558.3031 Da; putative annotation: N/A; putative formula: C33H42N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:12129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336648 SCANS=15109 55.257599 96.0 59.013199 665.0 71.013298 666.0 76.197701 122.0 82.339104 112.0 84.672897 139.0 85.029198 231.0 89.024101 999.0 92.105797 129.0 93.340698 121.0 96.685997 113.0 99.008797 161.0 101.024101 451.0 102.313698 114.0 105.444298 134.0 112.985603 222.0 113.0243 416.0 113.718399 123.0 123.975098 124.0 126.517197 138.0 126.621201 114.0 131.034805 683.0 149.045395 259.0 191.056198 362.0 193.928207 131.0 219.259598 146.0 275.201813 371.0 312.7052 143.0 399.699799 153.0 431.289215 143.0 494.071014 138.0 545.843384 154.0 569.296021 202.0 574.655823 138.0 616.471985 141.0 622.669617 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336649 PEPMASS=282.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 80.0109 Da; putative annotation: N/A; putative formula: C2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090011:20210303_QC_Yeast_neg_no_DDA_1_lipids_23_RP:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336649 SCANS=15110 67.649002 111.0 78.185501 113.0 80.0858 109.0 90.941902 130.0 103.226196 131.0 114.413498 132.0 118.5634 142.0 156.8358 106.0 173.406403 219.0 173.422394 273.0 176.702301 131.0 178.001205 133.0 202.078796 999.0 202.122604 277.0 238.108902 480.0 264.087402 144.0 282.100311 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336650 PEPMASS=439.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 260.1259 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336650 SCANS=15111 50.173901 158.0 53.103001 139.0 54.497601 136.0 59.0126 766.0 68.198303 148.0 71.012497 474.0 71.889503 182.0 72.440498 161.0 79.490402 134.0 81.329803 140.0 89.023003 648.0 89.233704 137.0 96.958702 999.0 101.023102 194.0 108.831398 154.0 117.127502 176.0 145.576096 182.0 149.043793 149.0 179.054901 266.0 188.729797 152.0 277.366302 135.0 393.175201 505.0 409.090393 200.0 439.1091 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336651 PEPMASS=1121.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of neoolivil (delta mass: 746.2383 Da; putative annotation: N/A; putative formula: C46H41N2O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_GG4_01_8340:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336651 SCANS=15112 151.039597 62.0 161.061493 13.0 187.077499 13.0 190.0634 28.0 191.072403 31.0 267.070312 25.0 279.065796 24.0 282.088104 31.0 294.089111 41.0 297.079407 20.0 297.11319 147.0 309.117493 16.0 312.100311 97.0 315.124207 30.0 327.124786 999.0 328.129303 82.0 345.136414 135.0 346.141602 13.0 357.134796 283.0 358.139313 29.0 375.145691 651.0 376.148102 63.0 537.198303 156.0 538.205872 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336652 PEPMASS=1465.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 702.5686 Da; putative annotation: N/A; putative formula: C39H79N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336652 SCANS=15113 120.909103 30.0 140.011902 52.0 196.037796 42.0 229.195206 30.0 255.233398 457.0 283.243805 170.0 300.954407 93.0 327.233612 249.0 452.2771 48.0 552.750671 32.0 575.428528 26.0 762.508789 999.0 763.514771 71.0 1268.376343 31.0 1465.077271 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336653 PEPMASS=222.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 70.0416 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_OCT_06571_neg:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336653 SCANS=15114 58.029301 83.0 69.768303 12.0 74.379799 14.0 81.0345 93.0 83.8685 13.0 87.925201 160.0 88.933098 14.0 88.969597 17.0 90.948898 19.0 91.306099 14.0 98.061096 22.0 103.920197 362.0 104.928001 18.0 105.936096 24.0 106.943604 54.0 110.0009 12.0 110.061096 61.0 110.806503 13.0 111.505898 14.0 122.061096 29.0 123.946404 47.0 124.040298 121.0 132.959198 93.0 146.938293 21.0 147.451508 13.0 150.018707 12.0 150.055801 23.0 151.063797 12.0 152.064499 32.0 152.071701 999.0 152.078995 21.0 166.050903 259.0 176.949295 38.0 180.891296 13.0 204.766998 16.0 214.611298 13.0 222.113403 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336654 PEPMASS=705.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 364.0983 Da; putative annotation: N/A; putative formula: C18H20O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:5904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336654 SCANS=15115 73.027 79.0 83.007401 67.0 87.003197 67.0 89.021797 157.0 97.0214 67.0 101.023697 236.0 115.038101 79.0 116.9711 67.0 119.022797 79.0 121.035301 67.0 143.028595 236.0 161.046494 999.0 162.623398 67.0 163.865997 67.0 165.568695 67.0 166.875107 67.0 178.501297 67.0 179.050003 471.0 182.177795 67.0 207.0186 67.0 207.631805 67.0 207.799896 67.0 219.046097 67.0 221.059998 314.0 225.022797 79.0 243.038605 157.0 263.070801 157.0 281.078186 157.0 285.057709 157.0 303.053497 157.0 309.047607 79.0 341.115204 236.0 345.066803 79.0 363.096008 236.0 387.078094 79.0 405.084106 79.0 412.22641 67.0 423.094604 79.0 465.054993 79.0 483.123901 79.0 525.114624 79.0 585.163513 157.0 586.023987 67.0 615.17041 67.0 632.977295 67.0 643.329895 67.0 645.263428 67.0 645.559814 67.0 645.770508 67.0 705.203308 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336655 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 160.0532 Da; putative annotation: N/A; putative formula: C3H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336655 SCANS=15116 57.033501 233.0 59.012901 547.0 71.012802 483.0 72.992302 802.0 73.028603 999.0 75.007698 513.0 81.033798 211.0 83.012802 376.0 83.049301 243.0 85.028603 453.0 87.007896 732.0 87.044197 226.0 95.049202 328.0 97.028503 532.0 99.0075 319.0 99.044197 507.0 101.023399 555.0 109.028198 295.0 111.007698 316.0 111.044403 247.0 113.023499 363.0 115.0392 331.0 123.043999 465.0 125.023399 357.0 125.059998 317.0 127.0392 254.0 129.017899 338.0 133.065094 209.0 135.044495 284.0 137.022797 237.0 137.059998 326.0 139.039307 339.0 141.054398 235.0 145.049393 211.0 151.039093 244.0 153.054794 429.0 160.8414 230.0 161.059402 238.0 162.838699 258.0 165.055206 252.0 177.055496 277.0 177.091507 228.0 179.070801 307.0 181.049805 290.0 195.065308 212.0 207.065903 228.0 217.086502 231.0 221.081299 213.0 225.886902 281.0 501.17099 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336656 PEPMASS=552.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 373.2465 Da; putative annotation: N/A; putative formula: C19H35NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336656 SCANS=15117 55.2094 121.0 56.191898 134.0 58.764301 152.0 59.013199 371.0 69.597198 133.0 69.736603 134.0 71.0131 463.0 71.624298 124.0 72.9599 157.0 73.029099 218.0 85.028999 368.0 89.023903 211.0 101.024002 454.0 103.723999 157.0 104.962601 134.0 113.024101 326.0 121.264297 141.0 150.755493 174.0 161.045303 224.0 193.951599 171.0 219.735794 169.0 243.070801 214.0 353.589813 152.0 509.292694 999.0 511.673187 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336657 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 348.1216 Da; putative annotation: N/A; putative formula: C11H20N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096817_n:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336657 SCANS=15118 55.407398 127.0 59.012402 999.0 59.6348 125.0 66.769402 142.0 71.012299 632.0 85.027802 188.0 89.023102 685.0 89.0513 173.0 92.9375 164.0 101.022903 589.0 101.449699 147.0 113.576103 154.0 114.489899 154.0 119.034103 240.0 142.320404 192.0 157.086197 301.0 179.305298 166.0 224.801697 156.0 227.092804 166.0 303.125488 233.0 365.125214 346.0 527.182373 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336658 PEPMASS=833.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (delta mass: 136.0515 Da; putative annotation: N/A; putative formula: C2H9N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:11296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336658 SCANS=15119 51.2826 149.0 51.8577 144.0 55.281799 168.0 62.776402 151.0 66.1632 160.0 67.389702 163.0 81.487099 192.0 83.049599 309.0 87.466003 162.0 94.2752 163.0 104.307602 227.0 106.625397 193.0 111.963303 165.0 112.985703 196.0 119.289597 158.0 121.029404 384.0 135.044998 999.0 141.233307 177.0 161.060394 328.0 161.390701 161.0 169.014008 227.0 188.797699 190.0 189.055801 392.0 189.552505 177.0 194.865204 185.0 195.450897 171.0 203.070999 383.0 205.086899 783.0 243.024399 194.0 247.719894 187.0 249.279999 164.0 268.327789 249.0 269.712006 193.0 326.114685 275.0 327.124512 505.0 572.303894 195.0 774.833374 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336659 PEPMASS=664.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 485.157 Da; putative annotation: N/A; putative formula: C39H19NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336659 SCANS=15120 57.0331 52.0 59.012501 392.0 65.516197 33.0 70.500999 35.0 71.012398 649.0 73.028198 337.0 73.187798 30.0 73.802902 47.0 80.008797 35.0 83.012398 92.0 83.786102 38.0 85.028198 235.0 85.908798 31.0 86.031998 35.0 89.023102 533.0 95.012497 49.0 96.914597 123.0 97.028099 178.0 101.023102 628.0 113.0233 311.0 115.0392 41.0 119.033798 153.0 124.079002 40.0 125.023201 47.0 129.018204 222.0 130.021805 86.0 139.821106 32.0 143.033798 265.0 147.0289 497.0 148.032104 120.0 148.043106 304.0 161.044601 957.0 165.724396 34.0 179.055405 347.0 213.665405 32.0 293.085907 38.0 323.099396 80.0 383.480499 39.0 395.119293 370.0 437.128113 116.0 455.137787 106.0 515.162109 410.0 525.547119 35.0 664.106628 51.0 664.212708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336660 PEPMASS=373.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336660 SCANS=15121 50.575298 94.0 51.141499 118.0 52.998699 99.0 59.695702 111.0 60.0952 112.0 61.813301 141.0 62.466599 114.0 63.027199 102.0 68.353798 129.0 69.566101 107.0 71.437401 127.0 73.029099 184.0 79.580902 109.0 82.6791 129.0 83.049896 999.0 83.966797 114.0 91.799896 117.0 91.913101 236.0 96.149696 117.0 103.629799 115.0 109.029602 240.0 115.752098 143.0 115.947098 218.0 121.029602 878.0 123.045303 210.0 135.5896 135.0 161.061203 139.0 164.038895 212.0 171.102707 235.0 174.895203 133.0 174.956299 315.0 180.066605 219.0 183.139404 150.0 201.114197 142.0 219.102402 684.0 236.105606 453.0 245.595901 130.0 251.129395 523.0 263.756287 123.0 315.4245 151.0 328.327515 135.0 329.439392 135.0 341.140106 273.0 373.166107 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336661 PEPMASS=353.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 160.0391 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336661 SCANS=15122 55.017799 50.0 57.033401 66.0 59.012798 799.0 68.415703 52.0 71.012802 756.0 72.992104 190.0 73.028397 292.0 74.023499 50.0 74.469101 48.0 75.007698 182.0 78.958099 83.0 80.964203 109.0 83.012802 147.0 85.028503 732.0 87.007698 342.0 89.0233 457.0 95.012802 79.0 96.959099 178.0 96.968498 52.0 97.028397 73.0 99.007698 213.0 101.023399 912.0 103.002602 184.0 109.028603 53.0 110.023598 61.0 111.007797 76.0 112.015503 67.0 112.039398 68.0 113.023399 999.0 117.018402 54.0 119.034103 157.0 127.0392 217.0 129.018204 156.0 131.034103 131.0 143.034103 132.0 145.049896 49.0 161.044998 188.0 163.060104 48.0 170.044907 53.0 175.024002 64.0 179.055496 77.0 189.039993 108.0 193.071304 677.0 207.050201 171.0 211.1884 57.0 261.062012 60.0 275.077393 127.0 352.069092 56.0 352.123993 76.0 353.109802 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336662 PEPMASS=671.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 428.1956 Da; putative annotation: N/A; putative formula: C24H32N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:2329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336662 SCANS=15123 60.162102 64.0 73.025002 73.0 78.958 999.0 79.956398 737.0 80.940697 77.0 80.964203 343.0 87.007103 74.0 87.178802 81.0 94.979797 82.0 96.968597 169.0 141.576599 68.0 148.990204 76.0 164.985794 149.0 188.089996 81.0 206.998703 114.0 217.702194 434.0 217.729095 219.0 225.007401 220.0 303.160187 172.0 371.067291 120.0 429.102295 88.0 495.156006 124.0 523.147888 106.0 545.193787 225.0 553.154175 110.0 625.216187 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336663 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 54.9944 Da; putative annotation: N/A; putative formula: C2H2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF103_NEG:scan:8754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336663 SCANS=15124 52.146099 238.0 63.0933 271.0 65.678001 224.0 73.980301 222.0 89.629997 269.0 96.446404 249.0 110.017403 250.0 112.7836 274.0 121.028503 999.0 142.080399 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336664 PEPMASS=723.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 392.1811 Da; putative annotation: N/A; putative formula: C25H28O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_3169:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336664 SCANS=15125 121.030502 37.0 123.049103 27.0 125.017097 22.0 134.047302 16.0 135.041306 24.0 151.041199 58.0 163.074905 22.0 165.053696 29.0 331.156189 999.0 331.990295 11.0 332.153687 29.0 334.239014 10.0 376.150604 28.0 376.179199 21.0 391.173187 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336665 PEPMASS=869.729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""Prunin 3""""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""""-p-coumarate CollisionEnergy:102040"" (delta mass: 290.5777 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_RE10_01_3180:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336665 SCANS=15126 145.026505 65.0 151.001297 30.0 163.039505 60.0 164.045898 14.0 174.998596 10.0 187.042099 25.0 189.022995 13.0 193.012497 17.0 202.742401 29.0 271.06189 524.0 272.063995 28.0 273.081085 16.0 273.559387 10.0 273.834686 10.0 277.042908 17.0 288.108398 16.0 295.046814 27.0 296.062408 11.0 307.081207 276.0 308.085785 72.0 308.136688 13.0 397.089111 25.0 417.097504 18.0 459.110687 18.0 576.110229 12.0 578.228516 23.0 579.149475 999.0 580.158386 210.0 581.15448 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336666 PEPMASS=913.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 716.3673 Da; putative annotation: N/A; putative formula: C41H52N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_BG4_01_3282:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336666 SCANS=15127 121.0653 44.0 125.027298 11.0 135.073593 13.0 137.061203 23.0 138.070206 13.0 139.040695 338.0 140.046402 12.0 153.090302 22.0 155.068298 29.0 158.030701 28.0 164.048203 25.0 165.055801 149.0 166.059998 10.0 167.040405 27.0 167.067505 13.0 169.049393 35.0 181.049103 169.0 182.059296 37.0 196.074005 15.0 197.081497 999.0 198.087601 26.0 285.002991 11.0 433.235199 24.0 479.231903 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336667 PEPMASS=653.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 32.9956 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_69.11:scan:3219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336667 SCANS=15128 235.207397 13.0 237.223099 59.0 263.237 53.0 321.314087 89.0 338.341614 70.0 339.329193 51.0 363.217407 13.0 364.356598 367.0 367.363403 12.0 378.376007 17.0 380.351593 63.0 392.388489 61.0 572.569702 62.0 588.56897 80.0 590.580688 131.0 602.579773 13.0 620.596375 999.0 653.615112 15.0 653.63623 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336668 PEPMASS=535.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 372.1984 Da; putative annotation: N/A; putative formula: C20H28N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336668 SCANS=15129 57.800201 36.0 59.012798 20.0 59.4697 24.0 68.994698 237.0 109.028297 31.0 112.984596 465.0 118.039803 25.0 119.0494 69.0 145.028793 40.0 163.039398 237.0 171.101196 35.0 173.059692 29.0 183.101807 67.0 185.116501 24.0 188.046799 23.0 201.054306 25.0 203.070694 23.0 205.083801 26.0 217.162292 74.0 238.063004 21.0 241.050705 68.0 255.066193 34.0 277.085205 21.0 278.094086 34.0 281.079987 52.0 293.082489 20.0 303.061493 18.0 303.283813 19.0 311.09201 26.0 313.180206 38.0 352.983307 61.0 355.117798 23.0 366.980804 18.0 367.118195 27.0 372.990601 51.0 390.979889 25.0 477.189697 86.0 478.190491 31.0 491.204315 33.0 497.218414 24.0 502.197693 172.0 503.199707 59.0 505.185211 244.0 506.189606 91.0 519.200684 78.0 520.207886 999.0 520.277771 19.0 521.211792 331.0 522.213623 75.0 535.22998 801.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336669 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336669 SCANS=15130 57.033901 54.0 58.7775 15.0 59.013302 88.0 65.821899 16.0 67.018501 18.0 68.103699 16.0 69.034203 28.0 71.013199 128.0 73.028801 151.0 81.033997 46.0 83.049599 98.0 85.028801 246.0 87.008102 184.0 93.033897 392.0 98.938904 15.0 99.007896 20.0 99.0448 47.0 101.023903 36.0 109.028603 54.0 111.008102 61.0 111.037399 22.0 111.044403 292.0 115.832497 15.0 127.039299 122.0 129.018707 39.0 131.0345 40.0 137.023605 120.0 143.035095 26.0 155.034302 82.0 173.0448 232.0 173.535095 78.0 173.553604 31.0 191.037399 31.0 191.055496 405.0 217.034805 228.0 223.309998 19.0 233.162704 16.0 235.017807 18.0 235.045502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336670 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 100.0886 Da; putative annotation: N/A; putative formula: C6H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336670 SCANS=15131 81.033096 50.0 93.069504 14.0 95.048798 103.0 99.080101 253.0 107.048897 13.0 109.064598 464.0 111.0438 81.0 122.035896 65.0 125.096001 108.0 127.075203 999.0 135.044296 13.0 137.059601 930.0 153.054703 154.0 163.111893 10.0 181.049698 289.0 219.138702 30.0 234.932098 11.0 237.149902 16.0 281.139313 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336671 PEPMASS=595.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 416.2792 Da; putative annotation: N/A; putative formula: C23H46P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098494_n:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336671 SCANS=15132 59.012501 467.0 61.4697 75.0 70.8815 70.0 71.012299 289.0 72.991302 121.0 78.957603 99.0 81.381401 80.0 83.048798 199.0 85.028 195.0 87.043701 136.0 89.023102 158.0 97.027901 96.0 97.064201 84.0 99.043701 155.0 101.023102 294.0 109.0653 90.0 110.057404 66.0 112.9842 89.0 113.023399 109.0 115.001404 78.0 118.1698 89.0 119.034103 81.0 121.028702 83.0 125.095901 100.0 165.018402 95.0 185.857407 105.0 187.098297 115.0 195.0625 134.0 209.078995 183.0 209.154297 153.0 271.228088 493.0 433.281311 606.0 595.33429 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336672 PEPMASS=701.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 508.1488 Da; putative annotation: N/A; putative formula: C18H30N4O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336672 SCANS=15133 54.9967 176.0 58.831299 132.0 59.012299 487.0 71.012398 261.0 71.498497 154.0 72.9916 373.0 79.902802 171.0 85.028 577.0 89.022797 209.0 103.002502 209.0 113.022697 999.0 126.278702 171.0 129.261795 195.0 131.033997 248.0 174.055298 286.0 193.034698 901.0 319.650787 179.0 350.088409 552.0 423.224792 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336673 PEPMASS=359.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 206.0429 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:4010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336673 SCANS=15134 57.033199 24.0 59.012402 10.0 61.9869 46.0 65.001602 20.0 67.017502 18.0 68.996696 21.0 71.012497 10.0 81.033302 13.0 83.012497 156.0 84.0159 11.0 87.007202 24.0 107.012497 33.0 109.028 60.0 111.0075 13.0 125.023201 378.0 126.026703 24.0 146.965302 16.0 149.022903 20.0 151.002502 143.0 153.007904 18.0 153.018204 999.0 154.021393 61.0 154.994904 15.0 167.0336 14.0 177.018402 20.0 178.997299 41.0 195.028397 11.0 204.955704 12.0 315.072388 59.0 316.0755 15.0 341.051605 11.0 359.061493 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336674 PEPMASS=505.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 164.7111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336674 SCANS=15135 59.012402 861.0 61.9869 15.0 66.207001 28.0 66.208801 86.0 71.012398 21.0 89.022797 124.0 101.023003 50.0 113.022797 32.0 119.033501 51.0 140.011307 13.0 143.033203 18.0 161.044907 14.0 177.0914 138.0 179.055496 192.0 196.037094 16.0 221.084 13.0 221.118301 11.0 242.175797 11.0 255.233795 55.0 267.232391 38.0 277.218201 78.0 279.231995 81.0 280.237305 18.0 281.247986 999.0 283.262909 15.0 284.269501 14.0 303.234589 16.0 309.278595 19.0 341.108093 515.0 342.111389 67.0 363.091095 57.0 423.114014 12.0 445.369293 76.0 505.498291 16.0 506.291199 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336675 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 180.0649 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336675 SCANS=15136 59.012501 461.0 71.012604 518.0 72.991898 70.0 73.028198 158.0 75.0075 126.0 78.957802 138.0 80.963997 75.0 83.012398 56.0 85.028099 230.0 87.007401 291.0 89.023201 592.0 92.926598 45.0 97.028297 58.0 99.007599 68.0 99.0438 55.0 100.039597 55.0 101.0233 533.0 102.955704 129.0 104.952599 99.0 105.017899 49.0 111.018898 50.0 113.023201 517.0 114.054802 96.0 118.049797 234.0 119.033897 150.0 125.023697 95.0 128.034393 44.0 129.0186 49.0 130.982605 48.0 131.034302 104.0 131.081604 118.0 132.029495 61.0 143.034103 124.0 146.0448 84.0 147.067093 44.0 158.977493 108.0 161.0448 298.0 167.020798 82.0 168.0271 999.0 173.045395 74.0 179.056107 299.0 184.001297 671.0 189.003006 79.0 191.056107 91.0 206.994507 53.0 221.066406 62.0 257.935486 91.0 273.037109 54.0 323.100403 67.0 341.109009 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336676 PEPMASS=390.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 241.0374 Da; putative annotation: N/A; putative formula: C13H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:3375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336676 SCANS=15137 34.9683 537.0 44.992599 71.0 46.929401 61.0 55.020401 61.0 59.0131 71.0 60.020302 61.0 61.983898 999.0 62.547298 61.0 71.014099 143.0 72.991203 61.0 80.917 61.0 85.025902 61.0 85.996696 61.0 89.021698 357.0 90.685501 61.0 95.013298 61.0 99.0149 61.0 101.0233 143.0 113.0233 214.0 117.063004 61.0 119.034203 143.0 126.018303 61.0 129.009705 71.0 131.031998 285.0 139.033295 61.0 143.033798 71.0 149.045593 71.0 161.042603 285.0 178.507996 61.0 179.056702 285.0 181.992996 61.0 183.025803 61.0 191.026398 61.0 201.015305 61.0 207.047394 61.0 217.002396 61.0 221.053894 71.0 282.213715 61.0 291.069489 143.0 293.190491 61.0 345.079407 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336677 PEPMASS=571.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Orcinol .beta.-D-glucoside (delta mass: 286.1162 Da; putative annotation: N/A; putative formula: C12H18N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8485:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336677 SCANS=15138 81.033798 43.0 113.020203 26.0 114.4076 26.0 123.046402 999.0 143.037094 23.0 161.043304 376.0 165.052307 43.0 285.096588 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336678 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_082:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336678 SCANS=15139 55.018002 300.0 57.033798 377.0 59.012699 846.0 60.946602 214.0 69.033897 316.0 71.012497 306.0 71.5811 240.0 73.028999 378.0 75.0084 288.0 81.033798 215.0 85.028099 355.0 87.007301 999.0 87.0177 258.0 95.012604 264.0 113.021004 307.0 114.025803 701.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336679 PEPMASS=989.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.4882 Da; putative annotation: N/A; putative formula: C57H60N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336679 SCANS=15140 69.0336 40.0 71.008301 33.0 71.012802 802.0 72.991898 32.0 73.028503 93.0 79.644699 18.0 81.534897 17.0 83.012901 101.0 85.023804 20.0 85.028503 206.0 87.007599 37.0 89.023399 999.0 89.029602 40.0 95.012604 67.0 96.958504 26.0 97.028099 53.0 99.007401 29.0 101.0233 541.0 113.023399 547.0 119.033699 93.0 123.430702 20.0 124.015701 180.0 125.023598 178.0 131.033997 118.0 142.026001 22.0 143.034302 73.0 149.044907 85.0 161.044907 668.0 179.055695 105.0 209.084595 62.0 235.560898 18.0 287.077209 29.0 303.152588 56.0 327.115906 20.0 392.635315 20.0 523.043274 21.0 527.599304 18.0 553.388428 47.0 739.468079 27.0 901.517212 103.0 943.530701 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336680 PEPMASS=391.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3',4,6-Tetrahydroxybenzophenone (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336680 SCANS=15141 65.003197 34.0 83.013802 33.0 93.034599 27.0 107.013901 90.0 109.029701 12.0 117.034599 41.0 125.024498 44.0 135.045197 53.0 137.024597 24.0 141.034607 17.0 143.0504 18.0 145.0298 14.0 145.066193 13.0 147.045395 10.0 147.905899 22.0 147.914902 24.0 147.924896 25.0 147.934601 17.0 151.003693 341.0 157.066299 10.0 158.037292 25.0 159.045197 110.0 161.024506 185.0 169.014603 14.0 173.060699 39.0 173.499893 14.0 176.983505 12.0 177.055695 30.0 197.061096 10.0 201.055801 256.0 202.078796 383.0 202.095901 83.0 202.100601 53.0 202.107605 26.0 241.051407 11.0 245.045502 999.0 245.059296 12.0 268.037506 31.0 269.045288 22.0 271.024811 19.0 303.103088 18.0 391.082397 125.0 391.118195 40.0 391.179504 18.0 391.211212 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336681 PEPMASS=761.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 568.2406 Da; putative annotation: N/A; putative formula: C27H28N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098488_n:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336681 SCANS=15142 52.137001 12.0 52.2887 11.0 55.082901 12.0 62.664902 11.0 63.516201 11.0 70.480202 11.0 73.650597 11.0 86.264099 12.0 96.533501 14.0 98.484802 15.0 134.036102 190.0 149.059601 187.0 162.031296 17.0 165.054504 20.0 175.038895 45.0 178.026199 196.0 180.951904 15.0 193.049805 999.0 194.052597 23.0 195.065598 17.0 199.645294 16.0 240.263397 14.0 296.817596 16.0 344.127594 24.0 359.150299 45.0 371.150604 21.0 466.718811 14.0 590.1297 16.0 740.278687 14.0 761.278809 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336682 PEPMASS=231.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336682 SCANS=15143 53.800701 33.0 58.005299 66.0 58.819302 41.0 59.0131 687.0 69.033997 80.0 71.0131 152.0 85.028999 99.0 89.023903 138.0 97.065399 607.0 109.066101 160.0 110.687302 47.0 123.081596 159.0 125.060898 52.0 127.076202 167.0 129.186005 45.0 133.065903 107.0 135.081696 108.0 141.0923 220.0 149.128693 52.0 151.076508 77.0 153.092407 164.0 169.124298 84.0 171.102707 236.0 195.103104 70.0 231.123795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336683 PEPMASS=1035.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 174.3861 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:EO3-2-2:scan:3571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336683 SCANS=15144 150.886398 40.0 152.883896 117.0 171.811005 45.0 188.068893 43.0 192.471802 39.0 203.3638 43.0 208.845306 66.0 209.687897 39.0 219.720596 42.0 230.671402 38.0 241.012405 85.0 246.875397 38.0 246.883698 40.0 251.143204 47.0 252.011795 39.0 256.731812 41.0 257.346802 38.0 261.604889 37.0 262.906586 43.0 268.8013 86.0 281.247894 242.0 282.252014 55.0 283.264008 47.0 295.512695 42.0 303.44751 79.0 344.288605 41.0 346.372711 40.0 383.049805 46.0 417.23999 70.0 542.293091 41.0 579.294617 81.0 645.60791 44.0 697.143799 44.0 714.99823 46.0 769.349915 43.0 861.551514 999.0 861.598816 77.0 1018.705994 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336684 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 150.0322 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336684 SCANS=15145 51.2509 41.0 51.741901 39.0 51.9856 39.0 56.795601 39.0 57.0336 97.0 59.012901 450.0 61.987598 369.0 65.002296 117.0 67.018303 67.0 68.994904 276.0 71.013199 999.0 72.992401 445.0 75.008003 67.0 78.958504 71.0 79.956703 308.0 80.964996 48.0 85.028999 427.0 87.0084 100.0 91.018501 302.0 92.081596 101.0 92.0867 61.0 95.013901 78.0 96.959801 387.0 98.024803 61.0 99.008598 112.0 102.055801 123.0 108.021301 79.0 109.029503 314.0 110.012199 58.0 112.985703 65.0 113.024597 864.0 114.951698 94.0 115.003799 92.0 123.045197 551.0 125.035004 56.0 128.0354 292.0 132.045105 68.0 133.014496 114.0 148.038101 48.0 150.189194 47.0 167.034805 351.0 176.837204 51.0 182.5224 53.0 185.465302 45.0 194.082703 107.0 212.002106 54.0 274.037109 65.0 321.557312 54.0 337.122498 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336685 PEPMASS=207.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 57.9599 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336685 SCANS=15146 57.0345 45.0 59.0135 909.0 64.154297 39.0 71.013702 64.0 73.029198 999.0 75.008499 93.0 83.013702 79.0 85.029198 172.0 87.0084 43.0 89.0243 66.0 101.0243 116.0 125.873001 118.0 126.873299 160.0 131.034805 150.0 149.045395 512.0 161.045395 167.0 161.842102 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336686 PEPMASS=367.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 188.0327 Da; putative annotation: N/A; putative formula: C7H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336686 SCANS=15147 55.018101 91.0 55.483101 36.0 57.0336 146.0 59.012798 771.0 66.490196 36.0 69.033302 117.0 71.012703 351.0 72.992203 89.0 73.028297 272.0 75.007698 121.0 81.033203 128.0 83.012604 671.0 83.049004 142.0 84.742302 41.0 85.028198 488.0 87.0075 669.0 89.022903 108.0 95.012398 87.0 97.027802 127.0 99.008003 64.0 99.0439 116.0 101.022903 194.0 103.002296 999.0 109.027901 121.0 111.0439 59.0 113.022598 295.0 115.0019 48.0 115.039101 100.0 117.002998 50.0 117.017799 629.0 125.022598 96.0 127.038597 259.0 129.018005 154.0 143.033295 195.0 155.0345 56.0 186.532196 38.0 205.034302 422.0 207.048401 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336687 PEPMASS=979.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 70.0022 Da; putative annotation: N/A; putative formula: C2H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:4297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336687 SCANS=15148 71.014 999.0 72.993202 154.0 73.0299 157.0 75.009003 466.0 85.0299 821.0 87.009201 455.0 89.025101 143.0 95.014603 119.0 99.009697 602.0 101.025299 223.0 113.025902 686.0 116.510002 89.0 122.126297 96.0 131.0354 207.0 134.765396 93.0 143.034393 212.0 183.167297 83.0 205.070404 135.0 304.058289 89.0 395.966614 124.0 482.575287 107.0 491.304901 114.0 664.095215 98.0 683.093506 100.0 728.3396 94.0 787.560181 97.0 906.233826 99.0 911.502014 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336688 PEPMASS=251.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 126.1045 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0113_1:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336688 SCANS=15149 57.033298 15.0 65.002098 80.0 81.033401 13.0 83.012703 69.0 123.043999 41.0 124.998001 10.0 125.0233 999.0 126.026604 22.0 141.127396 18.0 165.127594 65.0 207.138596 175.0 208.142105 10.0 209.117798 13.0 251.093903 13.0 251.128799 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336689 PEPMASS=345.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 182.0668 Da; putative annotation: N/A; putative formula: C4H6N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:1724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336689 SCANS=15150 93.0355 14.0 107.049103 27.0 119.0495 92.0 121.030296 20.0 127.868401 16.0 135.046097 37.0 145.033401 14.0 161.028503 61.0 162.033798 52.0 162.514206 18.0 162.845993 24.0 163.041107 999.0 166.0298 12.0 181.052795 74.0 211.098297 13.0 229.022903 17.0 257.110901 17.0 257.133087 15.0 277.118195 42.0 299.097687 14.0 345.101288 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336690 PEPMASS=589.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 410.355 Da; putative annotation: N/A; putative formula: C29H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:21181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336690 SCANS=15151 59.015701 32.0 59.0238 49.0 59.0271 81.0 71.016296 107.0 89.025902 641.0 101.030502 106.0 113.024597 168.0 119.035202 345.0 143.040604 215.0 149.038193 77.0 149.047607 155.0 161.045197 653.0 171.106506 28.0 179.055603 395.0 247.142395 66.0 279.243408 176.0 311.227814 335.0 322.276001 114.0 322.293701 38.0 325.204102 152.0 325.239685 190.0 327.222107 76.0 457.145386 90.0 560.521912 100.0 589.203125 563.0 589.364075 666.0 589.402527 640.0 589.43573 586.0 589.466003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336691 PEPMASS=419.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 238.1926 Da; putative annotation: N/A; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336691 SCANS=15152 59.0158 80.0 59.0229 106.0 85.027901 96.0 89.024002 309.0 89.030098 65.0 99.020401 69.0 101.024498 539.0 113.0177 147.0 119.033501 75.0 163.062195 464.0 179.058502 185.0 181.070099 999.0 215.133606 203.0 335.226105 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336692 PEPMASS=498.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 305.0893 Da; putative annotation: N/A; putative formula: C9H16N5O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336692 SCANS=15153 50.3992 16.0 52.037201 13.0 52.696301 13.0 53.4977 15.0 55.352402 16.0 59.012501 172.0 59.568699 14.0 61.9869 28.0 65.365898 19.0 66.425301 14.0 68.252602 14.0 71.012398 262.0 72.991501 18.0 73.028 88.0 83.012199 65.0 85.028099 119.0 87.007103 28.0 89.023102 100.0 91.327499 16.0 91.798897 56.0 92.081703 19.0 99.007401 55.0 101.023003 347.0 113.023003 162.0 116.049202 706.0 116.057503 29.0 119.033699 34.0 121.866997 17.0 125.023499 29.0 135.043503 27.0 147.215302 18.0 159.029404 18.0 160.025497 29.0 160.039307 999.0 161.023499 21.0 161.044098 71.0 165.017899 68.0 166.0215 53.0 167.022995 28.0 173.078003 17.0 181.639099 17.0 193.070496 223.0 202.050598 23.0 304.084015 35.0 338.730286 21.0 355.122711 53.0 498.161591 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336693 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:2905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336693 SCANS=15154 55.523998 141.0 59.012798 631.0 61.987301 248.0 71.012901 293.0 73.028503 242.0 75.007896 277.0 85.028503 999.0 87.007698 269.0 89.023399 722.0 91.767197 143.0 92.798698 192.0 96.959099 386.0 111.9645 156.0 118.9412 597.0 119.034103 166.0 121.031998 248.0 158.160507 199.0 161.045105 209.0 182.7659 143.0 190.117096 150.0 191.019104 253.0 209.011398 234.0 209.029907 513.0 209.065903 847.0 209.102203 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336694 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 230.1316 Da; putative annotation: N/A; putative formula: C15H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:5389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336694 SCANS=15155 56.789799 17.0 59.0867 17.0 59.2318 18.0 60.840401 25.0 64.868202 16.0 65.753304 16.0 67.118301 17.0 71.013802 76.0 71.015701 17.0 72.910301 17.0 72.993401 125.0 73.029503 45.0 75.008797 79.0 81.240601 19.0 84.0457 30.0 85.0299 200.0 87.008904 35.0 89.024597 43.0 95.014 58.0 96.960403 44.0 99.008904 22.0 101.024498 56.0 103.003899 69.0 110.495102 18.0 112.043297 18.0 113.025101 375.0 113.286598 21.0 117.019798 18.0 129.020004 23.0 131.035507 69.0 133.014999 21.0 139.758698 19.0 157.015305 36.0 170.926895 17.0 175.025497 43.0 185.996201 17.0 193.036697 315.0 203.145004 63.0 203.312805 18.0 227.257401 17.0 247.136002 192.0 287.849609 21.0 334.653503 18.0 361.169098 29.0 404.307709 21.0 405.15741 27.0 423.167999 999.0 423.242401 45.0 423.2883 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336695 PEPMASS=583.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 242.0191 Da; putative annotation: N/A; putative formula: C6H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336695 SCANS=15156 71.012299 178.0 72.6763 70.0 77.2369 56.0 78.043701 54.0 86.1782 56.0 89.023102 399.0 99.043701 180.0 101.022903 183.0 113.023102 121.0 119.033501 127.0 129.667297 58.0 153.990204 59.0 177.473404 61.0 179.054901 128.0 183.344604 64.0 231.186401 73.0 341.109589 999.0 485.151886 179.0 537.534424 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336696 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 124.0528 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep1:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336696 SCANS=15157 54.437801 63.0 54.724899 56.0 59.013901 964.0 64.342903 96.0 69.034599 199.0 71.014 266.0 71.050102 77.0 72.9935 78.0 85.029701 297.0 87.008797 124.0 89.024399 220.0 95.050697 66.0 99.045197 226.0 99.926201 67.0 101.0242 132.0 115.920601 111.0 116.071602 80.0 116.9282 73.0 123.0448 113.0 128.035507 999.0 130.087296 947.0 142.185898 66.0 145.050507 302.0 156.030594 183.0 163.357498 66.0 165.055801 64.0 181.087296 69.0 183.113495 92.0 189.852005 97.0 199.123901 110.0 209.093597 90.0 218.868301 321.0 223.110596 76.0 227.104507 103.0 269.115509 75.0 287.117798 441.0 287.151489 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336697 PEPMASS=195.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GLUCOSE (delta mass: 15.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_C18neg:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336697 SCANS=15158 57.033298 145.0 58.004501 14.0 59.008099 15.0 59.012501 991.0 59.015202 18.0 59.016899 14.0 60.0158 22.0 69.033203 29.0 71.0084 22.0 71.012398 416.0 72.991699 114.0 73.028099 94.0 75.007401 536.0 78.957497 19.0 81.033203 127.0 83.012497 170.0 85.028099 869.0 86.031502 51.0 87.007401 90.0 87.0438 34.0 89.023003 639.0 89.028603 25.0 90.026497 29.0 92.926697 44.0 94.923401 18.0 96.958801 23.0 96.968399 21.0 97.028099 121.0 99.0075 84.0 99.043701 29.0 101.023201 134.0 103.038696 14.0 113.023201 33.0 124.006104 44.0 129.018005 170.0 131.033798 448.0 132.036804 37.0 135.028702 208.0 141.018005 17.0 159.028793 35.0 161.044601 687.0 162.048492 39.0 177.039597 43.0 179.055405 999.0 180.059006 72.0 181.058105 13.0 181.072098 16.0 191.055496 83.0 195.023407 17.0 195.050598 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336698 PEPMASS=605.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 182.0193 Da; putative annotation: N/A; putative formula: C12H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RM_BESC-360-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run921:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336698 SCANS=15159 81.034599 13.0 83.050201 80.0 93.034599 40.0 101.024399 34.0 109.029602 125.0 111.045197 387.0 112.985802 17.0 113.024597 48.0 121.029602 114.0 123.045197 480.0 127.040199 20.0 137.024506 252.0 143.034897 13.0 153.019302 40.0 155.035004 328.0 161.045593 101.0 173.045593 14.0 173.502502 27.0 187.076294 10.0 202.078796 161.0 213.055801 46.0 231.066406 28.0 243.066406 48.0 244.069595 28.0 245.072006 20.0 267.087585 12.0 285.098114 96.0 293.066895 16.0 299.077301 67.0 317.088013 53.0 405.119293 150.0 423.129913 301.0 449.109009 56.0 455.11969 38.0 517.171692 157.0 539.167603 27.0 543.151123 151.0 561.160583 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336699 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336699 SCANS=15160 57.0336 244.0 59.012901 915.0 68.998001 63.0 69.033699 90.0 71.012802 427.0 72.992203 333.0 73.028702 334.0 75.007896 334.0 83.013 237.0 83.049896 61.0 85.028603 989.0 87.007797 603.0 87.043701 64.0 89.023499 234.0 93.033798 91.0 95.012901 114.0 95.049797 77.0 97.028801 82.0 99.008102 141.0 99.044098 179.0 101.023399 688.0 103.038597 67.0 109.028702 172.0 111.008003 224.0 111.044197 220.0 112.015701 61.0 113.023499 379.0 115.039497 63.0 121.028397 375.0 123.043999 82.0 127.039597 244.0 129.018402 793.0 131.033707 71.0 137.023895 190.0 139.039001 126.0 143.034302 99.0 145.013702 78.0 145.0504 121.0 151.039597 96.0 153.055603 70.0 160.841995 124.0 177.076202 999.0 177.0923 93.0 217.098297 75.0 225.625793 130.0 247.135803 62.0 305.123596 79.0 315.315613 63.0 323.094513 688.0 323.139008 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336700 PEPMASS=351.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 158.0226 Da; putative annotation: D-(-)-Isoascorbic acid; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336700 SCANS=15161 57.034901 62.0 59.014099 193.0 69.035103 35.0 71.014 110.0 72.993401 252.0 73.0298 278.0 75.008904 43.0 83.014297 22.0 85.0298 357.0 87.009003 999.0 87.0159 24.0 89.024696 58.0 95.014297 32.0 99.009201 54.0 101.024902 127.0 103.004204 58.0 103.040703 65.0 111.009598 22.0 112.041496 33.0 113.024902 397.0 113.035004 25.0 115.004097 202.0 115.040802 21.0 123.046501 25.0 124.041397 32.0 125.873398 86.0 129.019897 63.0 131.035599 209.0 133.014893 32.0 138.056305 27.0 157.014999 195.0 160.843399 24.0 164.071899 23.0 175.025497 427.0 193.035995 212.0 202.088303 43.0 219.115707 24.0 245.097305 34.0 245.130798 45.0 246.114807 23.0 263.105408 37.0 263.1409 54.0 289.08551 45.0 289.122314 67.0 307.093109 52.0 307.131805 140.0 315.116608 24.0 333.112396 56.0 351.076813 62.0 351.124603 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336701 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336701 SCANS=15162 59.0135 24.0 71.013603 23.0 72.992897 12.0 75.008499 13.0 85.029198 44.0 89.024101 10.0 92.063499 12.0 95.013603 17.0 97.029297 12.0 99.008499 14.0 103.003601 42.0 113.0243 151.0 117.019203 13.0 149.060898 15.0 173.045303 18.0 175.025696 44.0 192.996399 390.0 193.013306 17.0 193.037506 22.0 193.050507 999.0 193.087204 17.0 289.069092 17.0 369.030304 31.0 369.082214 108.0 369.118988 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336702 PEPMASS=207.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336702 SCANS=15163 59.012299 11.0 60.614101 10.0 65.0382 89.0 68.996696 15.0 74.156799 10.0 74.220802 10.0 77.038101 20.0 79.053902 42.0 79.955704 24.0 81.033203 15.0 89.038399 26.0 91.017502 26.0 91.054001 34.0 93.033302 48.0 95.049103 14.0 105.033203 16.0 107.048897 72.0 108.019897 18.0 109.028 24.0 117.032997 62.0 119.012497 16.0 119.048698 637.0 121.027702 46.0 121.0644 13.0 123.043701 36.0 133.027695 43.0 135.043701 586.0 136.014801 28.0 137.022903 22.0 137.059601 15.0 145.028397 60.0 148.015198 45.0 149.022995 38.0 150.031006 15.0 151.038895 52.0 161.022995 35.0 163.002106 28.0 163.038696 821.0 163.053207 20.0 163.075104 52.0 164.010101 39.0 177.018005 129.0 178.998001 20.0 179.0336 127.0 189.018204 16.0 189.054199 17.0 192.005295 190.0 192.042007 123.0 207.0289 999.0 207.065796 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336703 PEPMASS=239.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336703 SCANS=15164 41.998901 49.0 67.031303 70.0 80.039703 51.0 81.0467 103.0 84.045799 105.0 101.068398 29.0 108.054604 89.0 110.0718 992.0 136.053207 44.0 137.035797 212.0 141.066498 45.0 154.061493 999.0 177.112106 76.0 195.127808 53.0 239.115494 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336704 PEPMASS=429.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 340.1886 Da; putative annotation: N/A; putative formula: C18H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336704 SCANS=15165 57.0341 61.0 58.005402 53.0 59.013199 620.0 59.015999 32.0 69.034103 39.0 71.013298 665.0 71.017197 34.0 72.992798 101.0 73.029099 53.0 83.013702 49.0 83.050003 78.0 85.007698 135.0 85.029099 174.0 87.008698 39.0 87.044998 45.0 89.024101 999.0 95.014099 64.0 99.0093 35.0 99.045601 64.0 101.0243 679.0 101.030602 40.0 109.029099 31.0 113.024498 394.0 113.031601 31.0 113.061096 35.0 115.040604 27.0 119.035103 355.0 121.066498 28.0 123.046097 34.0 125.024597 51.0 125.061501 49.0 125.097397 112.0 127.040604 36.0 127.113098 45.0 131.035095 44.0 137.0979 63.0 151.039993 29.0 169.052307 28.0 171.102707 461.0 171.115906 30.0 179.057999 30.0 181.051804 96.0 187.097 110.0 205.123306 30.0 241.1091 34.0 245.083206 33.0 261.627502 27.0 289.072906 85.0 408.812195 27.0 429.210999 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336705 PEPMASS=387.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H11:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336705 SCANS=15166 50.678001 136.0 54.649799 155.0 59.013199 369.0 75.008499 202.0 80.317101 143.0 81.0317 140.0 99.045303 214.0 111.0812 207.0 121.029297 377.0 125.097603 373.0 138.032394 194.0 143.071106 229.0 144.629593 168.0 145.142502 198.0 151.040298 186.0 153.056396 177.0 160.052597 259.0 171.1035 263.0 175.076401 207.0 177.056 524.0 178.063599 199.0 187.098495 427.0 188.048096 184.0 191.070999 345.0 192.079605 418.0 199.098404 169.0 199.134094 259.0 203.071396 940.0 206.059097 322.0 207.066605 483.0 221.082397 999.0 224.069504 245.0 239.609604 154.0 273.363586 182.0 327.089111 276.0 339.086609 243.0 343.118988 261.0 357.134308 262.0 369.134613 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336706 PEPMASS=261.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin (delta mass: 17.9591 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_AR02338_3:scan:5604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336706 SCANS=15167 129.084702 67.0 130.048996 270.0 131.062698 136.0 215.075806 36.0 217.047104 238.0 218.031998 230.0 219.122406 18.0 242.096207 40.0 243.0793 999.0 244.049194 344.0 244.675598 13.0 261.10141 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336707 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 475.9545 Da; putative annotation: N/A; putative formula: C9H11N4O13P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336707 SCANS=15168 59.0131 93.0 71.013397 357.0 73.028801 68.0 77.039597 15.0 83.012901 24.0 85.0289 113.0 87.008202 35.0 89.0242 999.0 90.027 20.0 93.033798 17.0 97.028603 32.0 99.008698 25.0 101.0242 422.0 103.003502 18.0 111.008003 15.0 113.023804 171.0 119.034203 88.0 121.029297 312.0 122.032997 21.0 125.023804 106.0 131.034897 219.0 135.044205 57.0 137.023804 15.0 138.0681 40.0 143.034195 20.0 149.045593 371.0 152.084 280.0 153.091904 775.0 154.0952 47.0 157.050201 15.0 159.030899 14.0 161.022705 14.0 161.045303 77.0 163.039505 27.0 173.0457 68.0 173.058502 22.0 175.039505 18.0 179.035004 18.0 183.102203 27.0 191.055893 169.0 193.050705 19.0 205.123306 352.0 206.126602 29.0 223.132904 38.0 235.061798 29.0 289.071503 15.0 363.166412 92.0 385.187714 33.0 517.231689 125.0 518.234375 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336708 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336708 SCANS=15169 59.012798 999.0 71.013 224.0 72.992104 180.0 75.007896 323.0 85.028503 248.0 87.0075 129.0 89.023399 545.0 89.668198 101.0 90.932297 158.0 95.357697 126.0 96.778702 140.0 96.968697 136.0 99.007599 189.0 101.023697 207.0 113.023804 256.0 116.034103 153.0 117.018501 161.0 127.039398 167.0 128.0345 817.0 129.018707 411.0 131.034393 198.0 133.027496 124.0 147.029007 229.0 149.204193 125.0 158.960693 122.0 222.408401 120.0 260.925201 180.0 279.041504 609.0 279.076385 840.0 279.234894 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336709 PEPMASS=559.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 410.1254 Da; putative annotation: N/A; putative formula: C17H30O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336709 SCANS=15170 51.918301 177.0 57.136002 199.0 59.012798 850.0 61.330898 163.0 62.963001 175.0 65.1922 189.0 66.174202 166.0 71.012703 724.0 85.028397 281.0 87.847298 167.0 89.0233 999.0 99.007401 175.0 101.0233 388.0 113.023499 427.0 114.055603 205.0 118.340401 154.0 128.034393 812.0 131.034103 473.0 131.069901 298.0 133.341095 182.0 149.044907 473.0 220.645294 185.0 271.388 180.0 467.139404 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336710 PEPMASS=1237.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 896.5498 Da; putative annotation: N/A; putative formula: C48H80O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336710 SCANS=15171 71.014099 114.0 73.031197 45.0 83.014099 51.0 85.030197 217.0 87.008904 44.0 89.024902 222.0 97.031197 62.0 99.007698 71.0 99.047897 44.0 101.024101 864.0 111.0103 69.0 113.024002 690.0 119.035103 379.0 125.0243 431.0 131.033905 198.0 139.039902 45.0 143.035294 260.0 144.037292 42.0 149.046204 91.0 159.030106 78.0 161.045593 999.0 162.048798 45.0 179.055695 869.0 180.060303 67.0 203.057297 103.0 221.066498 629.0 233.067703 76.0 245.065598 164.0 263.077698 381.0 281.086487 38.0 305.090088 52.0 323.099915 290.0 324.097595 48.0 341.108307 47.0 383.122711 233.0 407.117096 115.0 425.128113 157.0 426.136414 45.0 485.149689 87.0 1027.544312 83.0 1028.546509 65.0 1029.557983 56.0 1089.54895 142.0 1090.547119 59.0 1091.565552 58.0 1189.600342 763.0 1190.597412 542.0 1191.615845 724.0 1192.621704 280.0 1193.618164 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336711 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100939_neg:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336711 SCANS=15172 55.542599 47.0 59.013199 335.0 68.3311 51.0 71.013298 657.0 73.028999 198.0 78.395599 69.0 78.398399 119.0 78.402702 91.0 83.013603 110.0 85.029099 505.0 87.008797 155.0 89.024002 282.0 95.013802 199.0 97.029297 91.0 101.0242 727.0 101.030296 61.0 113.024399 999.0 113.031403 75.0 143.034698 153.0 161.046097 117.0 173.045807 77.0 178.582397 51.0 201.932602 55.0 233.065506 85.0 261.935303 52.0 296.917389 58.0 313.588989 357.0 313.626587 125.0 313.660309 104.0 384.210785 64.0 397.136414 87.0 487.167206 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336712 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 10.9895 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336712 SCANS=15173 54.180698 13.0 56.967899 11.0 63.271198 14.0 67.875504 11.0 73.029404 45.0 83.050201 24.0 85.029602 33.0 95.481697 12.0 113.024597 12.0 121.423203 12.0 125.061302 15.0 139.076294 13.0 149.943802 11.0 151.076401 29.0 152.311096 14.0 152.385498 12.0 156.546997 12.0 159.047699 10.0 169.087006 117.0 169.122803 21.0 202.078796 999.0 203.082199 121.0 213.077301 104.0 213.113098 27.0 213.150406 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336713 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:9013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336713 SCANS=15174 51.218399 106.0 51.482201 105.0 61.372101 121.0 62.718498 99.0 63.338501 113.0 71.013298 200.0 79.262604 118.0 81.545502 132.0 83.049698 628.0 85.028999 135.0 88.263 119.0 89.024002 164.0 109.029503 143.0 117.0961 120.0 121.029503 540.0 123.008698 137.0 145.2742 122.0 152.793106 122.0 155.895996 126.0 168.920593 146.0 169.014496 193.0 179.071106 129.0 189.092194 135.0 205.086395 737.0 218.754807 135.0 309.113098 269.0 311.128601 341.0 327.123901 999.0 328.127014 249.0 372.556885 137.0 397.431702 147.0 439.347412 138.0 444.708313 137.0 465.978912 146.0 474.960388 153.0 477.859314 163.0 496.217896 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336714 PEPMASS=332.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 144.9871 Da; putative annotation: N/A; putative formula: CH-1N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:6354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336714 SCANS=15175 61.9883 20.0 73.332703 15.0 87.925301 17.0 92.920303 22.0 94.917603 18.0 94.926697 33.0 97.933601 14.0 99.949303 470.0 100.953697 44.0 101.952003 15.0 112.985802 193.0 136.910004 70.0 138.8909 26.0 138.907196 59.0 141.943802 16.0 142.942307 59.0 143.939194 999.0 144.904404 14.0 144.943695 85.0 145.941803 26.0 146.961502 40.0 150.916702 20.0 174.956299 110.0 180.900208 27.0 182.8974 29.0 186.932007 22.0 187.929199 406.0 188.933701 32.0 188.997803 31.0 209.003403 41.0 228.989807 18.0 229.010101 47.0 244.984695 22.0 248.994293 32.0 249.020203 18.0 252.989502 24.0 260.819092 32.0 265.148407 19.0 266.985809 33.0 272.977814 19.0 272.998199 28.0 276.860413 16.0 277.904907 48.0 292.986603 46.0 304.810699 16.0 305.900208 36.0 312.993011 29.0 332.177002 19.0 333.001709 73.0 333.135895 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336715 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 170.0741 Da; putative annotation: N/A; putative formula: C5H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336715 SCANS=15176 57.0336 348.0 59.012901 722.0 69.033699 284.0 71.013 421.0 72.992104 847.0 73.028503 904.0 75.007797 407.0 81.033798 199.0 83.012901 245.0 85.028397 409.0 87.007599 491.0 87.043999 188.0 89.023499 156.0 95.049301 259.0 97.028297 489.0 99.007896 221.0 99.044098 392.0 101.023399 426.0 109.028198 238.0 109.065102 320.0 111.008499 165.0 111.043999 297.0 113.023598 285.0 115.919998 164.0 116.927597 527.0 121.065102 197.0 123.044197 374.0 125.023499 436.0 127.0392 247.0 137.059601 258.0 139.039505 305.0 149.060104 269.0 151.039505 275.0 160.841904 167.0 165.054703 230.0 165.091599 175.0 173.059692 160.0 177.091293 180.0 187.076004 220.0 189.091507 157.0 191.071594 182.0 193.0867 215.0 203.1073 169.0 205.086395 203.0 219.162704 725.0 219.189407 331.0 303.129089 164.0 479.169586 167.0 493.168213 178.0 511.181702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336716 PEPMASS=349.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Sulfophthalic acid (delta mass: 104.2264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:3478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336716 SCANS=15177 57.0336 90.0 59.012699 142.0 71.049103 77.0 72.991997 92.0 73.028603 47.0 79.956299 99.0 80.964104 296.0 83.049202 58.0 85.064903 57.0 87.007797 67.0 91.054604 63.0 96.959099 387.0 97.028603 43.0 109.064903 50.0 123.080902 48.0 137.096497 44.0 149.096298 46.0 173.963898 239.0 188.987595 222.0 191.143997 76.0 216.989899 46.0 217.159195 47.0 218.302795 84.0 219.175598 49.0 223.207001 53.0 235.135101 44.0 240.990097 53.0 243.175293 67.0 244.978607 200.0 259.207092 66.0 261.152008 80.0 261.187012 154.0 261.2229 198.0 262.988708 60.0 267.197388 132.0 268.985596 71.0 269.155487 45.0 277.217285 46.0 287.166687 61.0 287.200806 225.0 288.988708 72.0 305.145691 44.0 305.17569 125.0 305.211914 635.0 328.988495 58.0 331.192291 89.0 348.992096 54.0 349.164398 316.0 349.202515 999.0 349.241699 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336717 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucopyranose - 40.0 eV (delta mass: 314.0998 Da; putative annotation: N/A; putative formula: C14H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:4230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336717 SCANS=15178 59.013199 629.0 71.013298 119.0 73.029099 18.0 79.889 14.0 83.013496 26.0 85.029297 73.0 95.013702 45.0 101.024399 63.0 108.021698 999.0 109.029503 55.0 113.024597 68.0 123.008797 32.0 123.044998 25.0 133.029404 21.0 151.0401 24.0 156.768906 14.0 161.045502 212.0 163.039597 16.0 170.916107 13.0 173.4832 13.0 212.397095 14.0 271.082397 595.0 383.008606 17.0 433.134613 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336718 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336718 SCANS=15179 71.013802 30.0 89.024399 148.0 101.024399 46.0 113.024399 57.0 119.035004 116.0 123.045303 18.0 125.024498 12.0 131.034897 15.0 143.035004 32.0 149.045502 14.0 152.011505 11.0 153.019302 15.0 161.045593 82.0 173.498596 52.0 175.061203 11.0 179.056198 999.0 179.064804 17.0 202.078796 192.0 202.095795 39.0 202.100403 26.0 202.107605 15.0 223.020004 21.0 285.098297 24.0 315.072296 58.0 317.076996 13.0 323.098389 25.0 341.109009 271.0 447.150787 541.0 493.120087 61.0 493.156708 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336719 PEPMASS=529.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 334.1434 Da; putative annotation: N/A; putative formula: C4H14N16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336719 SCANS=15180 57.033001 221.0 59.012402 999.0 60.729599 50.0 71.012398 663.0 72.615799 54.0 73.027901 116.0 74.193001 54.0 85.028099 108.0 89.022903 818.0 97.999603 481.0 99.043602 308.0 101.022797 298.0 112.983704 53.0 113.023003 187.0 119.0336 66.0 123.0439 242.0 125.023102 129.0 131.033295 105.0 139.039505 74.0 140.323502 73.0 149.044495 78.0 151.0383 62.0 153.054794 66.0 157.086197 69.0 167.0345 83.0 168.066498 56.0 175.096695 99.0 181.050903 77.0 195.064499 84.0 197.045593 143.0 198.048004 69.0 209.045105 63.0 226.021698 52.0 259.13501 69.0 287.973297 67.0 288.100494 73.0 289.144104 74.0 291.670105 70.0 303.123505 319.0 315.12439 120.0 320.127991 205.0 321.133514 71.0 333.134094 275.0 348.13031 117.0 349.134094 113.0 351.146606 139.0 453.177094 128.0 483.185699 181.0 497.163391 109.0 529.185913 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336720 PEPMASS=381.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 210.1246 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_16-01:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336720 SCANS=15181 59.013199 154.0 60.458599 87.0 65.270897 80.0 71.013298 132.0 72.992699 107.0 73.029099 266.0 79.957001 217.0 80.964798 95.0 83.049797 159.0 85.029198 124.0 96.959999 101.0 96.969597 148.0 98.493797 88.0 106.6978 85.0 108.026497 88.0 108.045197 138.0 109.029701 132.0 112.688698 84.0 112.810799 90.0 114.056198 86.0 115.003998 144.0 116.072098 87.0 124.077003 106.0 126.167999 102.0 127.040398 999.0 130.087494 301.0 152.072098 93.0 153.274399 89.0 154.087402 820.0 160.876694 85.0 171.030106 691.0 174.917404 80.0 178.369705 82.0 180.066696 158.0 182.082901 114.0 193.087204 104.0 193.100403 85.0 211.146301 108.0 215.980194 86.0 223.087204 97.0 255.113495 126.0 257.129913 484.0 274.487213 105.0 284.252686 84.0 301.10849 149.0 319.167114 116.0 321.134399 271.0 342.239899 158.0 361.897308 91.0 381.192688 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336721 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 198.1253 Da; putative annotation: N/A; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336721 SCANS=15182 57.034599 178.0 57.905201 99.0 59.014 999.0 60.9688 97.0 63.186001 88.0 68.467003 95.0 71.013901 972.0 73.029602 301.0 78.452499 107.0 83.100502 119.0 85.029602 514.0 89.024498 261.0 91.460701 696.0 99.9748 109.0 101.024498 840.0 113.024597 293.0 119.034897 151.0 134.766907 117.0 145.087006 126.0 161.046295 625.0 331.176514 334.0 377.29071 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336722 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 67.9891 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336722 SCANS=15183 54.8186 85.0 57.034401 156.0 59.970901 83.0 63.128399 85.0 65.226196 75.0 71.014198 71.0 74.853699 75.0 75.008598 693.0 75.086403 75.0 85.029198 510.0 91.68 72.0 93.766602 79.0 95.013802 89.0 113.024399 246.0 124.799797 83.0 126.988602 91.0 172.868607 77.0 203.058197 127.0 221.0672 999.0 261.047913 144.0 289.04129 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336723 PEPMASS=443.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 294.095 Da; putative annotation: N/A; putative formula: C11H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336723 SCANS=15184 59.012901 828.0 71.012802 814.0 72.992401 298.0 78.958199 619.0 80.964104 546.0 85.028503 423.0 89.023598 858.0 109.0289 344.0 131.535202 330.0 149.046204 372.0 160.841797 369.0 162.838303 442.0 220.298401 999.0 220.324005 607.0 443.101013 506.0 443.161591 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336724 PEPMASS=325.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of biotin (delta mass: 82.1029 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_0HRS_C_LIPID_160_NEG_19Apr16_Legolas_HSS-T3_A925:scan:6416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336724 SCANS=15185 83.0448 38.0 114.183197 79.0 125.023903 68.0 141.071503 56.0 144.118301 45.0 169.385605 27.0 179.199203 168.0 197.525208 106.0 209.104797 50.0 219.110901 120.0 220.602402 81.0 223.206604 119.0 225.007004 69.0 227.185196 100.0 229.161606 22.0 239.794098 58.0 241.313904 51.0 243.072693 999.0 244.161606 204.0 249.996597 39.0 252.125397 255.0 255.296005 195.0 257.328491 48.0 263.845886 129.0 265.133606 299.0 273.264893 53.0 279.180908 130.0 281.088715 545.0 282.157806 396.0 290.436798 119.0 297.956512 84.0 299.088898 37.0 307.297089 184.0 325.642395 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336725 PEPMASS=644.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 421.1012 Da; putative annotation: N/A; putative formula: C22H20N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_63_st2a_FR_6h_5ul_ddms2:scan:3555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336725 SCANS=15186 64.189903 10.0 71.012703 200.0 93.033401 27.0 96.645401 11.0 115.002403 74.0 121.028198 238.0 132.020096 13.0 135.043793 20.0 147.043793 54.0 149.0233 537.0 152.010193 12.0 164.046707 427.0 179.070404 30.0 193.013 30.0 208.036606 49.0 214.888596 10.0 223.060303 999.0 499.002411 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336726 PEPMASS=393.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 87.0335 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_22_neg_25:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336726 SCANS=15187 128.035706 82.0 135.056396 11.0 143.046402 92.0 179.046097 183.0 210.088593 106.0 254.077805 710.0 264.065399 51.0 272.087799 999.0 288.064697 55.0 297.11911 27.0 306.075592 309.0 318.075409 11.0 331.107086 24.0 341.109894 18.0 357.087708 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336727 PEPMASS=215.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 82.0523 Da; putative annotation: N/A; putative formula: C4H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1102M_20210402_9wk_FBG:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336727 SCANS=15188 51.5485 102.0 52.2799 84.0 52.820702 85.0 52.877998 80.0 56.1474 86.0 59.783298 78.0 61.987301 77.0 65.013397 148.0 81.0448 191.0 86.1269 88.0 92.0243 106.0 92.188499 93.0 92.952797 115.0 104.209099 93.0 104.211197 104.0 104.408897 92.0 106.039902 210.0 107.1689 96.0 113.6894 97.0 114.935097 122.0 117.643303 108.0 133.050903 999.0 139.170395 82.0 147.066605 130.0 159.999298 92.0 160.527298 98.0 174.304398 105.0 200.080704 295.0 215.0504 306.0 215.103897 169.0 215.164093 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336728 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 124.0522 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ112_neg_1:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336728 SCANS=15189 59.0131 430.0 66.459702 480.0 68.716698 473.0 69.668297 436.0 71.0131 514.0 72.991997 653.0 75.273003 408.0 87.007896 730.0 89.003899 396.0 95.0495 390.0 97.029198 383.0 97.080704 471.0 113.023499 539.0 115.039497 476.0 123.044403 496.0 225.068695 846.0 244.441895 411.0 317.085388 571.0 317.122711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336729 PEPMASS=209.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 71.9338 Da; putative annotation: N/A; putative formula: CH-2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:3168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336729 SCANS=15190 78.955399 78.0 96.961899 517.0 121.028198 914.0 122.038902 580.0 136.052597 204.0 137.064697 922.0 150.030594 536.0 160.930893 999.0 165.057602 337.0 209.007004 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336730 PEPMASS=221.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 39.0115 Da; putative annotation: N/A; putative formula: C2HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336730 SCANS=15191 89.022202 159.0 91.058502 276.0 103.054802 733.0 121.028 106.0 134.035202 167.0 147.036102 233.0 147.048096 788.0 149.065598 999.0 162.897293 184.0 164.073105 740.0 221.084793 286.0 221.101593 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336731 PEPMASS=789.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 610.3376 Da; putative annotation: N/A; putative formula: C34H50N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336731 SCANS=15192 59.012901 539.0 65.586502 47.0 71.012901 417.0 73.028603 121.0 85.028702 178.0 89.023598 245.0 99.3647 58.0 101.023598 498.0 113.023697 335.0 119.034203 101.0 121.419601 60.0 133.261993 61.0 143.0345 70.0 161.045105 214.0 217.719604 86.0 223.593994 57.0 225.593903 61.0 243.307404 54.0 263.200287 55.0 303.2341 131.0 303.512207 69.0 423.237701 123.0 453.286499 112.0 481.283508 66.0 627.339722 999.0 789.392578 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336732 PEPMASS=235.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 100.151 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_24HRS_C_LIPID_024_NEG_24Jun16_Legolas_HSS-T3_A925:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336732 SCANS=15193 105.121597 287.0 113.092102 804.0 122.188599 315.0 123.042801 180.0 135.027802 619.0 150.158005 258.0 152.340897 332.0 165.229401 114.0 177.183899 438.0 191.165894 999.0 207.216599 199.0 208.339203 249.0 217.173798 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336733 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 98.0827 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m34:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336733 SCANS=15194 58.0247 22.0 59.008701 99.0 68.989998 57.0 71.008499 89.0 73.035797 22.0 74.019897 34.0 75.004204 104.0 78.954803 694.0 79.953102 83.0 80.961304 21.0 85.026299 23.0 87.006104 23.0 87.053596 29.0 88.037598 48.0 89.021599 183.0 92.926399 33.0 94.923401 22.0 96.959602 73.0 96.968697 610.0 101.023598 46.0 102.055199 43.0 110.984497 105.0 112.984703 63.0 113.0233 20.0 115.0028 30.0 122.023903 40.0 124.0065 999.0 126.002403 25.0 127.0504 28.0 128.0345 61.0 129.018402 34.0 131.081894 95.0 133.013901 30.0 135.030197 219.0 138.979507 25.0 144.113495 42.0 145.061005 33.0 145.097107 58.0 146.045197 113.0 151.025604 47.0 173.103806 53.0 201.135406 65.0 243.965805 21.0 259.0224 230.0 259.940186 49.0 267.073486 72.0 273.038086 58.0 315.167511 25.0 329.157898 64.0 357.104706 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336734 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 34.3078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S037:scan:30213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336734 SCANS=15195 183.016296 300.0 184.027405 301.0 325.185089 999.0 353.179596 209.0 355.210907 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336735 PEPMASS=963.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 814.4369 Da; putative annotation: N/A; putative formula: C42H62N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_16-02:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336735 SCANS=15196 59.013 520.0 62.8116 328.0 69.573997 281.0 71.013199 887.0 78.241203 282.0 79.208199 301.0 85.632401 279.0 88.319801 282.0 89.024002 777.0 101.0242 869.0 112.985497 591.0 113.024399 999.0 125.410896 319.0 131.034897 467.0 203.2565 316.0 228.8526 341.0 257.6409 322.0 324.244385 384.0 344.962891 400.0 444.160492 361.0 458.572998 355.0 462.277313 333.0 484.492188 310.0 676.108704 342.0 794.022217 398.0 870.764404 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336736 PEPMASS=687.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 534.1131 Da; putative annotation: N/A; putative formula: C24H26N2O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336736 SCANS=15197 52.132401 32.0 57.033199 35.0 58.344002 37.0 61.987 190.0 64.695396 34.0 65.001701 49.0 83.012497 53.0 91.017502 67.0 92.175102 54.0 92.180199 53.0 107.012802 70.0 109.028297 200.0 112.984299 103.0 125.0233 309.0 128.177795 35.0 135.007507 376.0 146.964798 44.0 149.023499 37.0 151.002502 259.0 153.018295 567.0 167.034195 35.0 175.0 38.0 193.007904 41.0 283.024689 99.0 284.031586 60.0 285.040497 45.0 355.062286 37.0 373.072113 84.0 387.702789 38.0 443.121185 81.0 511.102509 106.0 525.005127 48.0 525.083008 999.0 526.084229 291.0 687.136108 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336737 PEPMASS=347.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 179.9954 Da; putative annotation: N/A; putative formula: C2H4N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336737 SCANS=15198 53.1898 49.0 56.501701 67.0 56.672501 60.0 57.9744 90.0 61.9869 192.0 75.007401 186.0 83.012497 101.0 88.280403 53.0 92.177902 195.0 94.097099 60.0 123.043701 347.0 125.0233 317.0 135.044006 300.0 141.987198 62.0 142.9953 212.0 151.002304 213.0 167.034103 999.0 187.112396 66.0 188.210907 69.0 201.121597 70.0 251.694702 69.0 289.071808 523.0 311.053894 482.0 312.058289 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336738 PEPMASS=315.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 138.0423 Da; putative annotation: N/A; putative formula: C6H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336738 SCANS=15199 57.0331 115.0 58.291 22.0 59.012501 585.0 59.5047 22.0 64.8647 28.0 71.012398 288.0 72.9916 80.0 75.007202 332.0 77.377296 25.0 83.0121 48.0 85.028 605.0 86.280197 25.0 87.007301 216.0 89.022697 181.0 95.012299 153.0 99.007301 308.0 103.002403 46.0 104.234299 25.0 113.022903 505.0 115.002403 52.0 115.9823 27.0 117.017799 146.0 121.027298 27.0 124.015198 999.0 129.018097 53.0 137.034195 239.0 139.027802 47.0 139.038696 989.0 157.014206 36.0 175.023804 36.0 190.143494 28.0 264.554901 29.0 284.9021 30.0 288.032898 27.0 295.529907 27.0 315.069702 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336739 PEPMASS=285.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336739 SCANS=15200 57.033199 364.0 59.0126 999.0 69.033203 105.0 71.012604 232.0 71.048897 199.0 72.107101 87.0 72.991898 110.0 73.028099 399.0 79.9562 233.0 80.989998 105.0 81.033096 299.0 83.048798 386.0 85.028198 293.0 87.043999 124.0 89.696098 88.0 93.033501 114.0 95.049004 255.0 97.028297 200.0 97.064903 165.0 99.0439 127.0 105.069504 113.0 109.064201 368.0 111.043701 370.0 111.0802 203.0 113.059799 166.0 115.038498 302.0 121.064598 119.0 123.007301 128.0 123.0802 240.0 137.059296 148.0 137.095993 122.0 139.075699 213.0 145.049698 163.0 149.059601 146.0 153.054199 126.0 155.034698 85.0 161.416901 88.0 165.289902 88.0 167.070496 604.0 171.064896 121.0 181.0858 95.0 181.121796 197.0 199.132599 101.0 207.136597 145.0 225.076706 128.0 243.123596 198.0 243.160706 142.0 254.561401 101.0 269.111298 127.0 269.138702 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336740 PEPMASS=785.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 448.2532 Da; putative annotation: N/A; putative formula: C29H37O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8394:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336740 SCANS=15201 84.923897 47.0 89.0252 101.0 99.042503 88.0 109.170799 38.0 109.196701 32.0 125.024696 36.0 127.034599 85.0 131.034805 92.0 143.035797 142.0 145.046906 81.0 149.045105 102.0 158.023804 138.0 161.051697 96.0 162.483795 24.0 163.064697 40.0 175.066605 64.0 179.028397 46.0 205.071594 304.0 217.070801 60.0 231.083405 88.0 237.733704 109.0 249.105194 95.0 277.096191 59.0 293.121613 245.0 337.114197 999.0 343.738007 25.0 401.8078 43.0 405.318298 38.0 477.203094 81.0 485.3349 31.0 501.340912 48.0 519.334106 35.0 553.363281 46.0 600.372803 58.0 663.017029 46.0 696.813171 77.0 701.392029 28.0 713.387573 96.0 731.379822 49.0 761.398682 30.0 762.819519 49.0 763.39093 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336741 PEPMASS=723.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 554.142 Da; putative annotation: N/A; putative formula: C26H22N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336741 SCANS=15202 57.034599 246.0 58.216702 46.0 65.003304 183.0 69.034401 49.0 71.013802 107.0 80.797997 51.0 81.034798 111.0 83.013802 262.0 91.0186 60.0 91.460701 177.0 93.034599 119.0 97.029503 93.0 105.019501 94.0 107.014 121.0 109.0298 322.0 121.0298 118.0 123.045303 221.0 125.024498 999.0 128.953995 53.0 133.029694 148.0 135.008698 60.0 137.024399 377.0 139.040604 73.0 145.014694 129.0 145.0298 57.0 149.024796 160.0 151.003799 616.0 151.039993 101.0 153.020096 75.0 161.024399 413.0 163.003601 117.0 164.010895 129.0 165.019302 336.0 169.014694 225.0 175.0401 105.0 176.011505 72.0 177.020004 145.0 181.014801 145.0 183.030197 218.0 193.014099 83.0 203.072205 71.0 211.026001 67.0 218.765701 58.0 245.046906 75.0 271.046814 166.0 289.072388 339.0 313.0354 78.0 327.0513 75.0 571.103882 64.0 619.581726 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336742 PEPMASS=289.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 128.0273 Da; putative annotation: N/A; putative formula: C2H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336742 SCANS=15203 51.612099 91.0 52.395199 86.0 58.263802 84.0 59.490002 82.0 71.0131 586.0 73.028801 117.0 73.772301 106.0 82.221397 89.0 83.013298 293.0 85.028801 196.0 87.380096 122.0 101.024101 290.0 113.024399 279.0 114.906998 98.0 116.915298 115.0 136.055496 111.0 137.003906 98.0 158.566605 101.0 159.029495 241.0 160.643204 108.0 161.044998 999.0 168.076004 106.0 181.271805 93.0 221.160797 117.0 266.107788 108.0 269.066101 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336743 PEPMASS=492.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 323.0401 Da; putative annotation: N/A; putative formula: C13H13N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336743 SCANS=15204 59.013199 46.0 65.002602 37.0 71.013199 74.0 91.912903 36.0 96.9599 51.0 96.969597 99.0 97.029297 111.0 107.013901 53.0 109.029503 161.0 113.024498 58.0 121.029701 41.0 123.008904 103.0 125.024498 287.0 125.0289 33.0 125.995903 51.0 135.044998 25.0 136.988007 47.0 137.024399 141.0 141.019608 33.0 149.097397 38.0 151.003799 297.0 161.024704 62.0 161.060501 36.0 163.003906 24.0 165.055695 160.0 169.014297 999.0 170.017502 90.0 178.998703 272.0 193.014404 35.0 203.071106 92.0 211.025299 41.0 219.066498 61.0 220.069794 25.0 231.029999 35.0 235.024704 24.0 247.025299 27.0 259.995697 25.0 271.045807 25.0 275.019592 45.0 299.019897 27.0 300.998901 72.0 315.529388 34.0 317.030212 981.0 317.049011 38.0 318.0336 94.0 325.108398 93.0 329.139496 60.0 341.102997 115.0 342.106598 65.0 445.438812 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336744 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0622 Da; putative annotation: N/A; putative formula: C10H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336744 SCANS=15205 56.0527 28.0 62.082001 31.0 98.439903 32.0 103.721802 34.0 108.936798 37.0 114.054802 45.0 131.558304 34.0 134.035995 324.0 141.066498 46.0 141.929794 37.0 148.933105 43.0 149.059998 104.0 160.916702 57.0 163.674606 35.0 173.043793 65.0 193.050201 999.0 213.380005 34.0 222.270203 32.0 263.906189 42.0 271.468109 36.0 299.054291 40.0 325.846893 41.0 367.105011 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336745 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isopeonol (delta mass: 30.0102 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RZM_BESC-845-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run503:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336745 SCANS=15206 77.693703 10.0 122.037201 37.0 130.992294 55.0 133.029495 14.0 149.024399 137.0 150.032104 501.0 151.040604 15.0 164.048004 51.0 165.055603 999.0 176.895493 26.0 180.042404 77.0 194.905502 39.0 195.0504 18.0 195.066299 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336746 PEPMASS=443.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 264.0632 Da; putative annotation: N/A; putative formula: C13H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336746 SCANS=15207 50.458801 28.0 51.7761 29.0 53.260601 31.0 58.005402 56.0 59.013199 371.0 61.987598 72.0 68.997704 367.0 70.972397 29.0 71.013298 626.0 72.992599 100.0 75.008598 87.0 80.165497 29.0 85.029099 207.0 87.008598 77.0 89.024101 772.0 93.034203 316.0 95.013901 64.0 96.992996 686.0 99.008598 126.0 101.024399 298.0 113.024399 341.0 113.995697 826.0 115.003601 133.0 115.4907 33.0 117.034897 71.0 119.034798 295.0 119.050003 89.0 127.0037 86.0 131.050293 65.0 135.044998 258.0 137.024399 443.0 143.034698 77.0 145.029602 99.0 146.932602 32.0 147.045197 103.0 149.046097 45.0 157.014206 62.0 161.045303 122.0 179.055893 686.0 189.055405 188.0 201.056 117.0 203.034897 714.0 219.066101 92.0 231.207199 33.0 263.056396 47.0 277.056213 999.0 337.077087 111.0 383.097809 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336747 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D7:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336747 SCANS=15208 57.274399 145.0 57.906502 152.0 59.772999 143.0 65.642502 147.0 71.013 166.0 72.992302 171.0 85.029297 206.0 94.482597 184.0 96.520599 179.0 111.102501 189.0 113.0243 236.0 187.098297 213.0 237.526703 187.0 299.165985 999.0 371.885712 202.0 461.219788 392.0 593.262512 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336748 PEPMASS=781.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.2 Da; putative annotation: N/A; putative formula: C35H30N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:6062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336748 SCANS=15209 65.287598 21.0 69.676003 20.0 69.703903 22.0 70.341904 21.0 71.013199 108.0 71.552101 23.0 72.992699 170.0 73.029198 48.0 85.029099 110.0 95.013603 41.0 99.008499 37.0 101.024399 54.0 105.072998 20.0 108.9077 22.0 113.024399 321.0 115.003403 48.0 129.019302 104.0 131.035004 193.0 151.047607 21.0 156.523895 27.0 157.013901 106.0 172.848602 25.0 175.024704 431.0 207.7173 22.0 221.619095 23.0 273.885101 25.0 624.713928 29.0 639.649475 22.0 781.225708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336749 PEPMASS=779.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 113.9919 Da; putative annotation: N/A; putative formula: H-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_G1-G12_NEG:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336749 SCANS=15210 50.9589 13.0 56.436199 12.0 69.348396 13.0 80.900803 13.0 82.592697 12.0 87.008698 28.0 89.0243 50.0 96.315598 12.0 101.024498 146.0 104.809303 14.0 110.477097 12.0 112.9851 287.0 113.024597 71.0 119.034599 42.0 125.024498 44.0 125.747101 16.0 131.035004 15.0 141.016907 20.0 143.0345 151.0 153.017105 16.0 161.0448 89.0 165.017197 23.0 173.521896 362.0 179.055405 312.0 190.009201 14.0 203.056198 15.0 221.056702 14.0 221.067596 84.0 225.0392 17.0 226.370407 14.0 243.047806 100.0 263.837097 15.0 273.060089 21.0 285.060791 15.0 323.099304 18.0 341.10791 110.0 363.092499 26.0 383.118408 999.0 384.122314 88.0 405.062012 12.0 405.069 22.0 405.100891 434.0 406.105896 21.0 425.130615 14.0 485.153412 67.0 489.246704 14.0 613.826721 14.0 623.664124 15.0 665.218994 74.0 666.216675 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336750 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336750 SCANS=15211 71.012604 11.0 96.959099 72.0 122.035599 21.0 137.060104 43.0 146.036301 83.0 161.0233 18.0 161.059998 150.0 162.030701 24.0 163.0392 81.0 188.047607 36.0 190.026596 280.0 203.034103 10.0 203.070999 68.0 204.114502 11.0 205.050003 999.0 219.138107 32.0 219.400101 12.0 219.420502 15.0 219.441406 13.0 221.081894 71.0 265.072296 228.0 265.144989 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336751 PEPMASS=873.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 46.0065 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336751 SCANS=15212 89.0252 11.0 101.024803 13.0 113.024696 44.0 119.034698 10.0 143.035706 10.0 161.044998 101.0 179.055603 54.0 221.068298 24.0 251.077194 13.0 323.098694 40.0 341.109314 117.0 369.152191 11.0 383.120605 146.0 425.12851 77.0 443.139709 57.0 485.153412 22.0 503.161713 177.0 545.173706 487.0 569.184326 14.0 575.182983 11.0 587.1828 250.0 601.129028 31.0 601.150513 18.0 605.191772 180.0 647.20813 39.0 665.21283 257.0 707.230225 533.0 749.235474 265.0 767.241882 149.0 809.245911 26.0 827.269775 999.0 873.303223 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336752 PEPMASS=214.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 18.969 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_B:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336752 SCANS=15213 59.012299 44.0 72.315804 46.0 85.028099 26.0 86.090897 11.0 90.267303 13.0 99.007202 106.0 129.008698 23.0 129.018005 549.0 130.021393 60.0 131.089401 13.0 134.005798 20.0 154.946198 24.0 159.028793 53.0 172.956696 14.0 175.041504 20.0 177.039398 347.0 178.042801 43.0 213.016403 139.0 213.149399 71.0 213.185394 999.0 213.8255 15.0 213.964096 121.0 214.019806 72.0 214.050705 15.0 214.188904 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336753 PEPMASS=945.846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 84.2961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE3-2:scan:3481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336753 SCANS=15214 134.928406 22.0 135.181107 18.0 149.275803 20.0 164.194504 20.0 168.043198 24.0 214.048798 39.0 241.012497 89.0 258.255493 21.0 281.247986 336.0 281.256897 32.0 282.252106 37.0 303.433411 20.0 417.239594 122.0 579.294373 118.0 614.915405 23.0 687.546326 24.0 704.172485 22.0 801.662781 23.0 861.551819 999.0 899.688904 72.0 942.486023 24.0 945.646912 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336754 PEPMASS=621.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 198.0525 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_39RM_BESC-360-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run819:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336754 SCANS=15215 50.915501 20.0 59.0131 36.0 62.2701 19.0 62.943901 25.0 64.021896 23.0 71.013298 77.0 71.428802 24.0 73.028999 25.0 75.888603 22.0 77.968201 19.0 81.034203 48.0 83.049896 457.0 85.0289 29.0 89.3377 19.0 91.210403 24.0 93.034302 120.0 101.024101 80.0 109.029503 630.0 111.045097 671.0 111.960098 20.0 113.024498 84.0 121.028999 67.0 123.045197 846.0 127.040001 31.0 137.024506 475.0 143.034805 31.0 146.138794 28.0 155.035004 809.0 161.046005 140.0 173.045197 28.0 253.571304 23.0 285.097992 65.0 299.076508 96.0 317.086609 90.0 405.119598 198.0 423.129791 442.0 449.107086 80.0 489.177704 35.0 561.161316 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336755 PEPMASS=722.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 529.2049 Da; putative annotation: N/A; putative formula: C31H27N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336755 SCANS=15216 53.193199 78.0 57.401901 73.0 59.013699 732.0 71.013802 546.0 72.993103 999.0 73.029404 147.0 85.0298 438.0 91.989998 107.0 95.362099 92.0 103.004501 213.0 107.014702 95.0 113.025703 745.0 132.009293 95.0 162.713898 94.0 193.037003 758.0 706.99939 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336756 PEPMASS=321.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 145.9979 Da; putative annotation: N/A; putative formula: C4H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336756 SCANS=15217 59.012798 50.0 59.1805 22.0 62.936199 21.0 69.0336 37.0 71.012802 49.0 71.976898 22.0 73.028397 184.0 83.012703 28.0 85.028397 227.0 87.007698 999.0 87.960197 22.0 93.7547 18.0 95.012901 51.0 97.028397 147.0 103.039101 153.0 104.702599 21.0 111.007599 71.0 113.023499 114.0 114.3731 23.0 115.002701 114.0 115.0392 36.0 129.018204 41.0 150.882095 22.0 153.1492 22.0 157.013504 113.0 175.024094 714.0 176.180099 23.0 205.034897 151.0 216.0327 77.0 217.034897 298.0 217.675507 27.0 223.045593 509.0 247.124695 22.0 303.07251 86.0 303.497101 28.0 303.512787 35.0 321.081604 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336757 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 228.1369 Da; putative annotation: N/A; putative formula: C13H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336757 SCANS=15218 59.014999 171.0 71.014603 187.0 71.024597 94.0 73.035202 142.0 83.016403 101.0 85.030701 166.0 89.026299 419.0 101.0243 459.0 113.021599 236.0 130.085602 206.0 143.036407 33.0 159.027496 315.0 161.044098 562.0 227.131699 795.0 269.153198 999.0 389.1474 55.0 389.178711 985.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336758 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336758 SCANS=15219 50.321701 62.0 54.452999 81.0 56.435101 68.0 59.012199 999.0 71.012299 745.0 73.027702 181.0 81.741997 70.0 83.012497 292.0 85.028099 357.0 85.629501 87.0 99.006897 104.0 101.022697 458.0 113.022499 149.0 161.044495 156.0 179.563293 80.0 184.175095 82.0 197.670593 84.0 269.102386 147.0 272.218811 83.0 285.923187 107.0 308.123688 87.0 415.160797 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336759 PEPMASS=417.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 238.0473 Da; putative annotation: N/A; putative formula: C7H18N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336759 SCANS=15220 107.049004 13.0 109.028198 19.0 117.033203 32.0 133.028305 58.0 134.036102 50.0 135.0439 999.0 136.047302 10.0 137.023407 19.0 161.0233 134.0 179.033997 604.0 179.066605 14.0 193.049698 29.0 205.013504 82.0 223.024094 159.0 237.040207 23.0 373.129211 14.0 399.072205 13.0 417.082489 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336760 PEPMASS=629.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 288.0855 Da; putative annotation: N/A; putative formula: C13H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336760 SCANS=15221 70.110199 75.0 71.012398 202.0 72.917503 69.0 82.952499 182.0 84.906998 71.0 84.949699 684.0 87.007202 266.0 89.023003 318.0 101.0233 288.0 106.465202 72.0 110.023399 82.0 113.023201 126.0 119.033897 208.0 126.903503 144.0 127.049599 170.0 128.033905 118.0 175.061096 110.0 179.054901 182.0 338.311707 91.0 341.108093 999.0 445.221497 76.0 485.145294 103.0 609.240112 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336761 PEPMASS=557.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 388.1956 Da; putative annotation: N/A; putative formula: C26H29OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336761 SCANS=15222 52.952599 121.0 56.601101 104.0 59.012299 171.0 71.012398 139.0 96.779602 451.0 120.092598 115.0 121.415703 105.0 123.043503 510.0 125.917503 117.0 145.916901 110.0 151.039001 999.0 152.041702 396.0 153.043106 186.0 195.229202 115.0 198.900101 105.0 215.929001 115.0 217.179794 132.0 230.923798 126.0 405.130707 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336762 PEPMASS=458.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 295.2874 Da; putative annotation: N/A; putative formula: C19H37NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336762 SCANS=15223 56.0243 128.0 59.0131 868.0 68.126602 132.0 71.012901 353.0 78.675797 147.0 84.8293 132.0 85.029198 220.0 89.0242 218.0 91.891403 174.0 98.061203 209.0 101.024101 215.0 181.506195 161.0 181.821503 130.0 193.948502 158.0 194.103394 416.0 281.249298 999.0 294.280304 468.0 320.133392 169.0 456.94809 176.0 458.349213 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336763 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336763 SCANS=15224 59.012402 249.0 71.012398 334.0 72.9916 109.0 73.027901 118.0 75.007103 103.0 78.957397 256.0 83.048698 69.0 85.028 244.0 87.0075 92.0 87.043602 116.0 89.022797 123.0 93.033096 68.0 96.958801 76.0 97.028 114.0 101.023003 612.0 111.007202 234.0 111.043602 94.0 113.022903 136.0 115.038498 145.0 116.070099 93.0 125.022797 88.0 127.002602 82.0 127.038399 103.0 130.981995 93.0 131.033096 106.0 138.054703 95.0 139.002502 999.0 143.034302 63.0 143.070007 112.0 146.959702 305.0 153.016006 124.0 158.977097 251.0 159.065308 141.0 161.044907 76.0 162.892395 102.0 163.059799 554.0 173.044998 107.0 174.954803 515.0 180.005707 145.0 189.054306 82.0 201.021194 643.0 221.003799 91.0 221.059296 77.0 243.018005 549.0 245.012207 337.0 261.027893 87.0 288.932709 64.0 289.052094 426.0 289.092285 735.0 289.119507 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336764 PEPMASS=613.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 152.0106 Da; putative annotation: Massbank:PR308154 Gallic acid; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:9068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336764 SCANS=15225 59.4049 89.0 65.300003 84.0 71.013298 91.0 72.810997 88.0 74.324097 89.0 77.944603 86.0 83.049797 164.0 95.970497 101.0 112.985603 94.0 115.668297 103.0 121.029404 233.0 123.008698 135.0 125.024399 334.0 127.329399 92.0 135.311707 90.0 165.055603 93.0 167.034897 106.0 168.006897 124.0 169.014099 999.0 169.284897 89.0 170.0177 121.0 205.086899 382.0 211.024902 254.0 211.685593 91.0 243.123993 140.0 261.470795 104.0 269.699402 105.0 284.071503 114.0 301.056213 455.0 302.059113 105.0 311.128815 642.0 311.395386 95.0 312.131897 137.0 330.884094 97.0 343.401001 106.0 470.133789 110.0 575.137878 121.0 613.191772 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336765 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 174.0526 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336765 SCANS=15226 59.012199 462.0 62.190498 55.0 66.634697 52.0 71.012299 312.0 72.458099 56.0 80.599503 55.0 81.858803 58.0 89.022797 124.0 101.022903 129.0 108.304497 71.0 108.832603 54.0 113.022598 64.0 135.043701 263.0 173.044296 403.0 179.034103 246.0 187.3172 65.0 191.055206 999.0 218.445404 77.0 244.493301 62.0 258.875214 63.0 327.455902 85.0 353.109009 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336766 PEPMASS=237.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 148.0372 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336766 SCANS=15227 59.012901 999.0 59.565399 233.0 68.606102 224.0 71.012802 313.0 71.615898 241.0 72.992302 393.0 74.019203 266.0 75.007797 711.0 85.028603 331.0 86.993797 228.0 87.008003 449.0 89.023399 860.0 99.007797 385.0 110.511597 231.0 113.130302 253.0 115.920303 340.0 128.997604 258.0 129.018295 503.0 146.959305 346.0 147.957397 389.0 186.308197 257.0 237.060303 724.0 237.090302 876.0 237.125504 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336767 PEPMASS=388.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 195.0357 Da; putative annotation: N/A; putative formula: C9H9NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336767 SCANS=15228 52.7547 27.0 56.037102 27.0 59.0135 153.0 59.016102 22.0 71.013702 138.0 72.007004 34.0 72.992996 85.0 74.024498 49.0 75.008598 106.0 82.908302 32.0 83.1996 31.0 85.029503 263.0 89.0242 62.0 95.013802 81.0 99.008499 82.0 101.024101 34.0 103.003601 135.0 113.024399 931.0 125.006599 603.0 129.019302 49.0 131.035294 74.0 137.202393 31.0 145.098297 46.0 168.048904 361.0 175.024399 176.0 188.493103 36.0 193.035294 999.0 256.530487 37.0 301.480408 32.0 369.550903 35.0 388.107697 65.0 388.175201 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336768 PEPMASS=954.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 785.5932 Da; putative annotation: N/A; putative formula: C47H75N7O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P14:scan:18236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336768 SCANS=15229 151.0392 666.0 191.107101 518.0 256.334991 74.0 577.302002 74.0 777.542114 459.0 780.08313 74.0 908.628601 651.0 908.657288 562.0 908.657288 999.0 909.452576 163.0 909.658691 237.0 909.84082 74.0 910.2099 74.0 910.651001 496.0 912.637329 178.0 954.309082 74.0 954.819702 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336769 PEPMASS=547.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.2196 Da; putative annotation: N/A; putative formula: C20H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:12202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336769 SCANS=15230 52.4109 198.0 53.516701 170.0 53.678699 184.0 59.013199 418.0 59.968399 167.0 60.1842 199.0 61.987701 430.0 62.368198 241.0 64.900597 199.0 66.6026 183.0 66.760902 171.0 67.697502 189.0 71.013298 853.0 73.028999 489.0 80.880402 236.0 85.029198 362.0 89.024101 454.0 91.913803 253.0 93.311096 202.0 93.653297 230.0 99.008698 205.0 101.0243 873.0 112.234001 229.0 112.985703 282.0 113.024696 444.0 123.044899 201.0 125.696999 248.0 130.847198 247.0 131.035095 395.0 134.856201 239.0 152.995895 812.0 161.045593 999.0 195.477798 230.0 199.109406 202.0 224.976807 208.0 229.499893 223.0 232.714294 231.0 267.197388 383.0 369.227814 987.0 493.071899 232.0 501.323212 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336770 PEPMASS=258.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_C7_n:scan:26 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336770 SCANS=15231 56.801102 14.0 66.788399 15.0 70.710197 18.0 72.1698 14.0 86.051697 15.0 86.919998 15.0 90.4711 14.0 97.877998 16.0 98.016403 16.0 102.947304 24.0 103.9086 14.0 116.048897 17.0 118.065002 120.0 128.044601 20.0 128.049301 327.0 129.056198 16.0 131.036407 145.0 144.044296 999.0 146.059906 817.0 146.937195 37.0 154.818298 17.0 172.039307 130.0 190.041397 36.0 190.050201 739.0 202.578995 18.0 233.945206 20.0 258.21579 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336771 PEPMASS=932.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.4508 Da; putative annotation: N/A; putative formula: C38H60N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-GM_n:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336771 SCANS=15232 83.012901 126.0 85.028603 34.0 87.008003 999.0 88.011299 60.0 89.023499 71.0 91.711403 25.0 97.028702 66.0 100.0392 53.0 100.638901 24.0 101.023499 107.0 108.044502 52.0 109.028603 65.0 112.039597 82.0 113.023598 119.0 114.055298 31.0 115.002899 44.0 119.034203 39.0 125.257202 27.0 126.055397 135.0 138.055405 67.0 142.050201 211.0 143.033905 36.0 150.056198 49.0 152.995407 42.0 154.0504 169.0 168.065796 93.0 170.045105 107.0 185.541504 29.0 202.762497 28.0 203.241104 28.0 264.747101 30.0 278.393311 29.0 283.264191 89.0 290.056305 20.0 290.088013 867.0 291.090698 176.0 305.035797 104.0 409.766113 35.0 763.295593 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336772 PEPMASS=931.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 623.842 Da; putative annotation: N/A; putative formula: C6H14O22P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-GM_n:scan:3969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336772 SCANS=15233 81.033203 20.0 83.012901 168.0 85.028397 37.0 87.007896 999.0 87.013802 19.0 88.011101 29.0 89.0233 64.0 90.135201 16.0 96.044601 28.0 97.028397 49.0 98.059998 39.0 100.0392 54.0 101.023499 96.0 108.0448 27.0 109.028297 60.0 112.039497 59.0 113.023697 115.0 114.055 30.0 114.708801 24.0 115.0028 23.0 119.0336 49.0 122.059998 17.0 125.023499 18.0 126.055199 138.0 129.945099 16.0 131.034698 18.0 138.055298 116.0 140.069901 21.0 141.220398 17.0 142.050095 231.0 143.033798 30.0 150.054794 54.0 154.050201 188.0 168.065704 93.0 170.045303 91.0 179.056198 23.0 180.065796 43.0 184.061401 21.0 283.263611 23.0 290.049408 25.0 290.087799 869.0 290.125305 35.0 291.091797 92.0 305.017212 29.0 305.057709 35.0 588.75061 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336773 PEPMASS=1324.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 920.9975 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336773 SCANS=15234 125.037804 14.0 136.269196 12.0 137.059296 642.0 137.329697 11.0 138.069794 25.0 166.133499 14.0 181.876999 21.0 183.7565 11.0 191.141098 12.0 201.129807 11.0 203.143005 426.0 204.110504 11.0 205.121796 134.0 206.167404 11.0 207.139404 190.0 208.135895 17.0 220.111694 25.0 221.111206 15.0 221.151093 217.0 222.165405 21.0 245.914505 14.0 247.138306 23.0 265.144592 999.0 266.149811 96.0 268.067596 18.0 308.049408 12.0 318.98941 14.0 337.048187 11.0 343.971313 14.0 366.9823 12.0 372.223297 11.0 403.21109 358.0 404.214905 77.0 405.209412 21.0 435.040405 14.0 564.304626 22.0 717.344299 16.0 734.335205 16.0 754.032776 12.0 759.084595 10.0 829.413513 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336774 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 105.0102 Da; putative annotation: N/A; putative formula: CH4N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29RM_BESC-331-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run918:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336774 SCANS=15235 59.013599 285.0 71.013702 155.0 73.029297 23.0 83.013702 26.0 85.029404 509.0 87.008598 13.0 89.0243 397.0 101.0243 193.0 111.008698 160.0 113.024399 145.0 119.035004 247.0 119.050201 26.0 120.053497 15.0 121.029503 143.0 129.019302 556.0 131.034897 33.0 143.034897 63.0 145.029404 35.0 146.032898 28.0 147.045105 999.0 147.901596 13.0 147.910294 22.0 147.920303 30.0 147.929993 22.0 149.045395 29.0 161.045502 129.0 161.060898 24.0 163.0401 65.0 164.043396 29.0 165.044907 29.0 165.055603 32.0 173.500504 19.0 177.040894 15.0 179.056198 236.0 187.024796 28.0 189.055603 14.0 202.078796 366.0 202.101303 37.0 205.0354 327.0 205.047195 15.0 205.051407 18.0 207.056 27.0 235.061493 40.0 236.064896 21.0 237.066605 92.0 265.071991 28.0 266.075409 14.0 267.031311 26.0 267.077393 112.0 309.06131 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336775 PEPMASS=353.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 184.0892 Da; putative annotation: N/A; putative formula: C13H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:6784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336775 SCANS=15236 54.528 18.0 54.689098 16.0 57.034302 65.0 58.7658 15.0 61.988201 25.0 65.003304 112.0 69.336899 106.0 83.013603 76.0 90.036903 18.0 95.500397 16.0 102.123398 21.0 103.920097 22.0 107.014 149.0 117.034698 24.0 119.311401 15.0 123.045197 37.0 123.946098 25.0 125.0243 233.0 125.0606 51.0 125.096802 25.0 151.003693 770.0 151.013199 19.0 152.006805 41.0 155.258408 17.0 165.017197 23.0 169.014099 35.0 174.032303 25.0 177.018906 24.0 183.081406 41.0 185.060593 42.0 193.0867 134.0 201.072495 28.0 201.091904 902.0 202.094894 101.0 226.9534 17.0 229.086502 37.0 261.077911 41.0 264.787415 19.0 264.816803 21.0 266.985199 27.0 285.030487 20.0 339.351013 20.0 351.180603 33.0 353.102997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336776 PEPMASS=737.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 558.0997 Da; putative annotation: N/A; putative formula: C30H24O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:3638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336776 SCANS=15237 55.012299 46.0 59.0144 91.0 71.012001 137.0 85.0289 511.0 87.008797 182.0 89.022003 579.0 89.268799 39.0 97.0242 39.0 99.005501 39.0 101.023697 137.0 102.673203 39.0 102.955299 46.0 111.006897 46.0 113.023804 999.0 113.448502 39.0 115.0392 46.0 117.014702 39.0 119.033096 228.0 125.031502 39.0 128.970306 46.0 131.035706 137.0 143.035995 182.0 149.035797 91.0 159.028793 91.0 161.046707 137.0 176.983505 46.0 179.055496 228.0 189.002594 46.0 216.984406 46.0 237.012299 46.0 309.016907 46.0 337.019287 46.0 349.007507 46.0 367.037994 46.0 369.057404 46.0 382.952301 46.0 397.053589 46.0 414.997894 91.0 430.957703 46.0 436.982788 46.0 442.990601 46.0 451.004089 39.0 457.083099 39.0 466.001801 39.0 480.973602 39.0 490.077789 39.0 497.012085 39.0 527.157715 39.0 613.997009 39.0 630.953308 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336777 PEPMASS=169.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 25.9805 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOH_62_1_740_sub:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336777 SCANS=15238 68.668602 157.0 79.019302 73.0 97.029297 125.0 107.015099 98.0 109.608704 109.0 124.035202 148.0 125.0243 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336778 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336778 SCANS=15239 53.397701 82.0 57.0345 154.0 60.2687 79.0 68.197304 103.0 81.034698 220.0 83.014 240.0 91.457901 290.0 91.464104 333.0 95.013702 207.0 97.029198 99.0 102.615402 94.0 107.050201 118.0 109.029297 417.0 123.045303 266.0 125.024696 960.0 133.459 94.0 137.023804 239.0 138.605499 86.0 146.329803 96.0 147.934799 107.0 149.024399 205.0 165.019897 150.0 167.034698 177.0 177.019806 228.0 179.035599 163.0 197.045807 999.0 307.349792 103.0 329.064209 105.0 355.822113 112.0 372.814911 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336779 PEPMASS=580.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 239.0572 Da; putative annotation: N/A; putative formula: C8H10N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:13753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336779 SCANS=15240 59.013901 290.0 82.296402 342.0 89.024498 426.0 101.0243 409.0 113.025497 288.0 119.034798 433.0 143.723801 277.0 179.0569 805.0 201.468704 260.0 203.853195 292.0 213.662903 255.0 221.066895 999.0 222.072495 284.0 316.998413 250.0 341.110687 444.0 342.116913 435.0 383.11969 611.0 384.128113 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336780 PEPMASS=485.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_2:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336780 SCANS=15241 57.0336 128.0 67.355202 45.0 68.994698 77.0 99.044098 127.0 101.023499 46.0 112.984596 303.0 114.055 133.0 126.9524 59.0 134.035995 333.0 135.044205 240.0 148.292603 37.0 149.059692 999.0 162.054703 144.0 165.802399 41.0 175.038605 57.0 220.606201 47.0 248.115707 39.0 258.44989 39.0 274.095215 182.0 289.118286 813.0 290.122406 99.0 340.983398 87.0 374.715088 44.0 439.18631 898.0 440.188812 164.0 484.326996 53.0 484.990601 84.0 485.288788 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336781 PEPMASS=220.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 39.9114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096873_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336781 SCANS=15242 57.0331 29.0 57.9743 16.0 59.012402 169.0 71.012398 123.0 72.9916 143.0 73.028099 101.0 74.960602 28.0 75.007301 238.0 78.957703 999.0 83.012398 44.0 85.028198 142.0 87.0075 69.0 89.023201 84.0 92.926804 119.0 94.923798 170.0 96.958801 48.0 96.9683 19.0 99.007401 54.0 99.0439 35.0 101.023102 325.0 102.955399 24.0 103.002403 51.0 105.017799 32.0 111.0438 17.0 113.023102 73.0 116.971199 23.0 129.018097 50.0 130.950699 19.0 131.033493 67.0 132.9664 49.0 136.032196 26.0 137.024399 16.0 141.018097 26.0 143.034103 22.0 145.013 28.0 146.865906 17.0 159.029205 22.0 161.007797 26.0 161.044296 89.0 162.838196 210.0 163.023895 313.0 163.060303 506.0 174.875595 19.0 185.867996 25.0 185.981201 52.0 203.991806 16.0 220.984497 28.0 221.003601 16.0 221.066406 139.0 221.1026 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336782 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 122.0374 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_110:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336782 SCANS=15243 55.0079 190.0 57.033798 677.0 57.0397 192.0 59.012901 999.0 69.034302 248.0 71.012901 282.0 72.992104 923.0 73.028603 544.0 75.008102 335.0 79.9561 269.0 80.964203 355.0 85.028297 397.0 87.007301 873.0 87.044899 378.0 89.024101 230.0 95.049599 254.0 97.028397 250.0 99.0439 470.0 101.023804 286.0 109.065002 412.0 111.044098 505.0 113.023903 354.0 113.059402 256.0 115.0392 302.0 121.065002 317.0 125.024101 218.0 125.060501 338.0 127.038498 225.0 135.081604 319.0 137.059799 346.0 137.095993 239.0 139.039398 323.0 139.075394 221.0 149.095703 283.0 151.075302 302.0 165.091507 275.0 165.127502 318.0 175.627106 211.0 191.106598 321.0 209.1185 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336783 PEPMASS=425.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 125.0213 Da; putative annotation: N/A; putative formula: C4H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336783 SCANS=15244 78.957497 564.0 96.967903 577.0 124.0056 192.0 138.978195 29.0 168.040604 11.0 198.999405 154.0 282.036407 36.0 300.046692 999.0 301.051392 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336784 PEPMASS=490.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Acetylmorphine (delta mass: 164.0038 Da; putative annotation: N/A; putative formula: C7H4N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:9556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336784 SCANS=15245 59.012402 91.0 70.176399 15.0 78.957199 10.0 114.981796 271.0 141.015106 119.0 152.993698 30.0 171.101196 12.0 219.822296 31.0 244.1362 607.0 245.138702 17.0 266.118286 30.0 326.138794 999.0 327.142212 30.0 348.120789 39.0 408.140411 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336785 PEPMASS=418.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 92.0243 Da; putative annotation: N/A; putative formula: C2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_51:scan:44175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336785 SCANS=15246 176.997604 788.0 283.289307 64.0 299.217712 333.0 299.811615 339.0 300.064789 999.0 326.028015 589.0 328.065186 916.0 372.053314 442.0 372.056396 621.0 373.053009 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336786 PEPMASS=275.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 126.9119 Da; putative annotation: N/A; putative formula: H2NO-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:98 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336786 SCANS=15247 59.013199 484.0 71.013298 401.0 73.028801 51.0 85.029099 90.0 87.0084 88.0 89.024101 999.0 92.927803 118.0 94.924896 151.0 96.9599 64.0 97.040497 158.0 101.0243 553.0 102.956703 188.0 108.902 635.0 111.008904 195.0 112.8965 70.0 112.922997 72.0 113.024399 223.0 118.930801 305.0 119.035004 208.0 120.955002 62.0 122.952003 62.0 124.007401 688.0 126.003098 51.0 128.0354 123.0 128.892303 215.0 130.983597 201.0 131.034897 244.0 131.984802 67.0 132.981003 195.0 135.029907 53.0 138.921097 124.0 139.922607 54.0 140.918304 218.0 142.915207 50.0 143.034897 53.0 148.9496 100.0 149.045502 458.0 149.986694 52.0 157.036697 132.0 158.978806 270.0 159.979706 97.0 160.975906 372.0 170.961395 100.0 190.960602 52.0 191.020203 143.0 192.874802 161.0 196.061798 83.0 232.005798 55.0 239.076996 102.0 275.993408 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336787 PEPMASS=468.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 125.0471 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336787 SCANS=15248 52.021099 44.0 59.0135 179.0 59.016102 45.0 71.013702 190.0 75.6157 56.0 81.034103 54.0 83.050102 61.0 83.988701 56.0 84.378403 49.0 85.029198 185.0 89.024399 517.0 98.061501 63.0 99.008598 99.0 101.0242 189.0 109.029503 159.0 113.0242 131.0 117.833702 64.0 119.034798 303.0 124.7799 61.0 127.0401 999.0 129.397797 54.0 137.208206 63.0 142.050797 434.0 145.050598 715.0 151.502197 50.0 151.5177 56.0 161.045303 78.0 179.056 260.0 242.613998 64.0 307.570312 64.0 422.793396 64.0 468.171814 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336788 PEPMASS=251.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 126.0212 Da; putative annotation: N/A; putative formula: C2H3N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336788 SCANS=15249 89.0242 535.0 95.017403 246.0 125.029503 282.0 162.953201 322.0 177.020905 168.0 193.0504 964.0 207.072098 544.0 251.045593 400.0 251.061005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336789 PEPMASS=236.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 58.9823 Da; putative annotation: N/A; putative formula: CHNS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_6:scan:5573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336789 SCANS=15250 57.0336 18.0 59.012699 240.0 71.012703 323.0 72.991997 69.0 73.028397 36.0 74.023499 23.0 75.007698 439.0 75.012604 17.0 80.964104 47.0 81.033302 17.0 83.012703 24.0 85.028397 164.0 87.007698 111.0 88.039299 20.0 89.0233 82.0 96.044403 27.0 97.028198 49.0 99.007698 127.0 101.023399 26.0 104.034203 16.0 105.000504 212.0 111.007698 31.0 113.023499 31.0 115.002602 999.0 115.022102 17.0 116.006203 32.0 116.033997 25.0 117.018501 24.0 120.011398 375.0 120.021103 20.0 120.995598 37.0 125.023201 154.0 129.018295 280.0 131.033905 29.0 140.034393 33.0 141.018097 45.0 143.033798 33.0 148.990295 151.0 152.996307 17.0 159.0289 89.0 164.037704 52.0 174.022202 19.0 177.039505 296.0 192.0327 80.0 195.0504 36.0 201.039795 50.0 205.034897 118.0 216.989395 36.0 218.011703 53.0 236.023697 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336790 PEPMASS=569.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 228.1374 Da; putative annotation: N/A; putative formula: C13H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336790 SCANS=15251 50.370499 14.0 51.073799 14.0 59.012901 98.0 71.012901 128.0 73.028702 23.0 73.499397 16.0 81.033798 25.0 83.013 138.0 83.325897 16.0 85.028503 35.0 87.007896 124.0 89.023499 133.0 94.102203 16.0 94.105499 15.0 95.013 28.0 97.028503 17.0 99.044403 17.0 101.023598 100.0 101.059998 747.0 113.023598 285.0 115.0392 18.0 115.075699 999.0 115.684998 16.0 119.034302 55.0 123.591003 18.0 125.023697 39.0 129.018295 17.0 129.0914 53.0 131.034302 29.0 141.0177 20.0 142.367203 14.0 143.034302 203.0 157.086502 18.0 161.044907 152.0 165.246307 15.0 179.056 125.0 180.488602 15.0 192.149704 15.0 207.051102 15.0 234.414505 15.0 301.609802 15.0 305.088593 34.0 323.098389 490.0 329.285004 17.0 341.109009 752.0 407.156891 103.0 425.166809 433.0 439.182312 273.0 478.122803 19.0 523.239685 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336791 PEPMASS=703.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 37.973 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_70:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336791 SCANS=15252 161.035507 446.0 161.043594 450.0 161.047607 514.0 161.047607 698.0 161.047607 712.0 161.047607 824.0 179.058594 720.0 221.063004 450.0 221.065308 532.0 221.065308 551.0 281.082092 415.0 283.091492 475.0 283.094086 502.0 341.101715 859.0 341.104614 433.0 341.104614 654.0 341.110504 729.0 383.114807 419.0 383.117889 446.0 383.117889 908.0 383.121002 532.0 384.126099 436.0 385.123199 462.0 385.123199 817.0 425.122986 458.0 425.132812 444.0 425.132812 444.0 443.137085 409.0 503.157104 590.0 505.165497 440.0 545.146301 886.0 545.161072 890.0 545.164917 398.0 545.164917 999.0 545.172302 506.0 545.172302 933.0 545.176025 415.0 545.176025 423.0 545.176025 436.0 546.163208 433.0 546.170593 458.0 546.170593 520.0 547.173584 859.0 587.169128 454.0 587.169128 737.0 587.176819 423.0 587.184509 415.0 588.182007 541.0 605.195618 467.0 665.21051 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336792 PEPMASS=225.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 44.0542 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:GS1-1-1-DI:scan:4163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336792 SCANS=15253 59.013699 342.0 71.013901 284.0 80.965103 20.0 87.008797 31.0 89.024399 758.0 92.928001 53.0 93.034599 189.0 95.014099 16.0 96.969597 28.0 99.081497 21.0 101.024498 237.0 104.953796 20.0 113.024597 214.0 119.034897 320.0 125.060799 212.0 125.097198 22.0 131.034805 28.0 137.024506 85.0 138.032303 21.0 143.034698 66.0 149.045395 23.0 151.016403 40.0 153.032104 31.0 156.925201 120.0 157.011795 21.0 157.123199 18.0 161.045593 41.0 163.051407 41.0 165.019196 18.0 166.063599 21.0 179.056 194.0 180.058197 163.0 181.014496 178.0 181.066193 999.0 181.087204 27.0 181.123199 54.0 181.159805 137.0 187.097504 305.0 189.076706 16.0 199.076599 50.0 225.003693 836.0 225.050903 77.0 225.056396 190.0 225.069 17.0 225.076202 52.0 225.090103 294.0 225.113693 46.0 225.149902 235.0 225.186203 112.0 225.222305 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336793 PEPMASS=845.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 342.1157 Da; putative annotation: N/A; putative formula: C25H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336793 SCANS=15254 89.0243 35.0 101.024399 25.0 113.024399 22.0 119.035004 20.0 143.035095 15.0 161.0457 40.0 179.056198 101.0 202.078796 80.0 221.066803 67.0 323.098602 13.0 341.109009 59.0 503.161713 999.0 845.276611 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336794 PEPMASS=1123.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 944.5334 Da; putative annotation: N/A; putative formula: C48H80O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336794 SCANS=15255 51.916801 240.0 57.5714 295.0 59.012402 999.0 60.4384 279.0 71.012299 843.0 76.216301 398.0 84.032799 322.0 85.028099 299.0 87.352203 414.0 89.023003 929.0 97.151497 362.0 101.022903 850.0 109.678802 332.0 112.984497 641.0 131.033295 989.0 149.044296 355.0 161.044296 427.0 166.118698 347.0 191.055405 748.0 196.253204 345.0 198.044998 377.0 363.010193 372.0 427.264496 333.0 492.73819 472.0 898.562805 423.0 926.269226 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336795 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336795 SCANS=15256 55.017399 33.0 57.0331 42.0 59.012402 597.0 65.506897 15.0 67.436501 14.0 71.012398 999.0 72.845001 13.0 72.9916 26.0 73.028 252.0 79.7911 14.0 83.012398 69.0 85.028 337.0 85.701202 14.0 87.007599 18.0 89.017899 32.0 89.023003 476.0 91.864601 27.0 95.012398 65.0 99.007202 119.0 101.023003 828.0 113.023102 547.0 119.033798 165.0 119.048698 65.0 129.018906 20.0 133.027802 19.0 143.033401 26.0 145.028 42.0 159.028595 39.0 161.023407 553.0 161.044098 287.0 174.031204 50.0 175.038498 81.0 185.023804 48.0 189.018494 494.0 199.076004 28.0 203.034103 122.0 215.070099 42.0 217.464096 19.0 227.072693 17.0 243.065903 232.0 245.080902 19.0 261.076599 366.0 304.743195 17.0 307.425903 18.0 340.322113 16.0 405.121307 21.0 423.129395 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336796 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 302.0996 Da; putative annotation: N/A; putative formula: C13H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336796 SCANS=15257 58.005199 11.0 59.013199 31.0 67.018402 67.0 71.013298 80.0 72.9925 14.0 79.956902 29.0 83.013496 20.0 85.029297 17.0 89.0242 26.0 91.0187 28.0 95.013496 46.0 99.045097 31.0 101.024498 18.0 107.014 14.0 108.021599 89.0 109.029297 85.0 111.008698 75.0 113.024399 37.0 121.029503 12.0 123.008904 109.0 123.045097 355.0 124.016403 29.0 125.023903 15.0 137.0242 11.0 138.032303 16.0 139.003403 12.0 143.034698 15.0 145.029007 20.0 150.032303 50.0 151.003693 261.0 152.011505 206.0 153.019699 18.0 164.011505 59.0 165.019394 31.0 165.055298 22.0 166.0271 351.0 167.034897 835.0 179.034897 21.0 181.050598 156.0 194.022003 307.0 209.045502 999.0 239.056 159.0 254.042694 14.0 269.066406 269.0 294.052185 13.0 319.10321 28.0 400.643585 11.0 425.145813 11.0 469.079498 62.0 469.135315 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336797 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-ster-Brachy-3-414_IR02_068:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336797 SCANS=15258 63.216301 16.0 79.382401 18.0 87.307602 23.0 96.216499 22.0 99.045097 279.0 101.024399 95.0 125.024597 116.0 143.034698 31.0 189.058899 19.0 207.087097 164.0 249.097397 70.0 289.129913 25.0 305.063995 28.0 310.526215 21.0 347.382507 19.0 351.129608 999.0 389.087006 50.0 449.109985 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336798 PEPMASS=817.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 46.0073 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8455:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336798 SCANS=15259 151.003403 19.0 255.030807 10.0 271.022888 74.0 299.020203 610.0 300.028107 191.0 301.034698 193.0 462.082306 270.0 463.08609 81.0 609.14679 329.0 610.14917 17.0 771.2005 999.0 772.206787 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336799 PEPMASS=947.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 768.4342 Da; putative annotation: N/A; putative formula: C37H70O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_05-01:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336799 SCANS=15260 50.241501 115.0 56.412601 113.0 58.884201 115.0 59.013199 689.0 59.926102 125.0 66.713203 135.0 68.414101 102.0 71.013298 961.0 72.645302 112.0 73.029099 176.0 85.029198 309.0 87.508598 111.0 89.024101 415.0 94.503799 107.0 101.0243 999.0 103.8274 105.0 104.426102 118.0 112.985603 347.0 113.024399 469.0 119.035004 170.0 126.147003 117.0 137.051804 127.0 143.034897 229.0 153.637695 118.0 159.030304 143.0 161.045502 333.0 172.839996 119.0 195.582199 138.0 205.050797 122.0 221.067093 237.0 278.857086 130.0 298.317596 153.0 342.438904 117.0 368.813507 124.0 425.241394 134.0 425.8862 121.0 505.640198 188.0 763.203796 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336800 PEPMASS=230.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085632:QExHF03_HPLC_0000229:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336800 SCANS=15261 59.0135 411.0 71.013702 323.0 87.008797 120.0 89.024498 999.0 92.928101 767.0 94.925201 532.0 96.922203 40.0 101.024498 322.0 102.956902 539.0 103.920403 134.0 104.954002 54.0 111.008904 153.0 113.024597 229.0 119.035103 500.0 119.946999 44.0 122.894302 288.0 124.891296 136.0 143.035095 117.0 148.983398 128.0 154.928497 50.0 161.003799 94.0 166.949799 161.0 167.021194 250.0 179.056198 262.0 184.959793 38.0 188.998703 796.0 190.9944 97.0 208.640503 198.0 208.647293 94.0 208.651398 49.0 208.655701 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336801 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 47.1711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336801 SCANS=15262 59.012501 321.0 60.0158 17.0 61.987 59.0 71.012497 46.0 78.957703 14.0 89.023003 147.0 101.023102 57.0 113.022903 37.0 119.033699 67.0 131.034393 11.0 141.015503 217.0 142.018906 118.0 143.034195 20.0 152.9944 55.0 161.045197 69.0 164.034393 33.0 179.054794 206.0 180.990601 47.0 186.112 12.0 228.065994 16.0 230.199402 12.0 278.219391 10.0 279.232513 188.0 280.235504 888.0 280.253113 18.0 283.242798 15.0 283.265594 174.0 284.247009 74.0 284.267609 999.0 306.252289 36.0 327.232391 47.0 328.237 119.0 328.28479 77.0 341.108704 601.0 342.112091 113.0 350.102509 11.0 360.12381 11.0 388.116913 19.0 388.156708 431.0 388.182098 11.0 388.253815 196.0 388.301788 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336802 PEPMASS=978.666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 817.6208 Da; putative annotation: N/A; putative formula: C49H75N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_69_18:scan:7575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336802 SCANS=15263 71.0121 751.0 73.027901 81.0 78.506302 38.0 83.012398 39.0 85.028 211.0 89.022903 901.0 90.8797 34.0 92.926697 45.0 93.7883 42.0 96.923302 133.0 101.023003 999.0 102.965401 34.0 113.023003 602.0 114.0168 40.0 114.721001 47.0 119.033699 788.0 125.023003 37.0 129.537201 38.0 143.034103 151.0 157.884903 37.0 161.044693 212.0 179.055496 228.0 179.387604 32.0 184.998505 36.0 220.056305 41.0 221.066895 58.0 246.286102 41.0 273.117798 37.0 283.263214 134.0 308.295685 81.0 311.507507 37.0 341.092102 41.0 347.026611 46.0 366.19751 42.0 509.877808 36.0 512.079529 40.0 514.13031 38.0 656.866516 37.0 658.159973 51.0 853.575684 42.0 939.582886 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336803 PEPMASS=574.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 381.2271 Da; putative annotation: N/A; putative formula: C20H35N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336803 SCANS=15264 95.014603 50.0 97.029999 55.0 101.024399 164.0 103.002899 428.0 113.0242 834.0 117.010902 40.0 119.0345 159.0 125.023399 67.0 131.034805 282.0 133.014603 156.0 143.037094 48.0 145.048004 46.0 149.047104 366.0 162.050705 56.0 163.027603 53.0 187.060394 108.0 193.035995 460.0 205.070694 69.0 206.128098 49.0 225.867706 55.0 257.066193 49.0 277.093811 129.0 278.098907 47.0 289.091003 61.0 301.091888 49.0 321.110992 70.0 337.113007 632.0 338.116913 70.0 339.12381 40.0 346.171112 661.0 346.676514 206.0 347.184509 79.0 391.302094 39.0 393.312103 77.0 409.13739 46.0 420.213409 56.0 455.316406 380.0 456.321899 43.0 500.235107 68.0 517.315979 48.0 518.317993 47.0 518.723999 51.0 527.260315 43.0 551.242615 999.0 551.420776 51.0 551.745483 606.0 552.007019 43.0 552.246216 167.0 552.748108 77.0 559.259583 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336804 PEPMASS=693.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 500.3322 Da; putative annotation: N/A; putative formula: C23H44N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:5412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336804 SCANS=15265 101.023399 246.0 103.001198 377.0 113.024399 718.0 113.0448 115.0 131.036194 356.0 166.981705 246.0 184.058701 291.0 185.808395 120.0 192.715103 126.0 193.034393 693.0 193.592194 115.0 194.036606 281.0 194.147507 126.0 197.411102 120.0 212.927902 427.0 226.322693 120.0 229.816605 120.0 246.384903 141.0 255.062607 120.0 289.359985 120.0 290.098297 191.0 300.234192 120.0 302.744904 120.0 329.829102 166.0 351.143402 120.0 351.371307 105.0 363.174896 120.0 403.808105 105.0 424.907898 191.0 430.924805 291.0 434.450104 120.0 462.822296 161.0 469.7901 161.0 485.3302 271.0 487.367798 120.0 506.213013 241.0 549.629822 120.0 551.947021 115.0 566.251709 120.0 580.066101 120.0 586.314392 120.0 621.176575 181.0 626.447021 115.0 631.375122 105.0 647.372192 176.0 674.274597 276.0 690.148315 176.0 693.249207 236.0 693.345398 999.0 693.395996 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336805 PEPMASS=671.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 510.2586 Da; putative annotation: N/A; putative formula: C26H42N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_RA9_01_8259:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336805 SCANS=15266 71.013702 180.0 73.028397 101.0 83.013 49.0 85.030899 393.0 87.007401 68.0 89.0271 118.0 97.033997 50.0 99.005402 165.0 101.024902 600.0 111.016502 67.0 112.014503 83.0 113.027496 554.0 115.037598 60.0 119.034599 121.0 129.018295 60.0 131.030197 268.0 139.005005 172.0 159.042297 98.0 161.043304 999.0 163.059799 162.0 179.057297 231.0 181.050293 71.0 182.058701 62.0 205.068802 51.0 221.067902 488.0 247.067703 72.0 263.075287 107.0 276.895905 53.0 297.644989 54.0 307.092407 65.0 323.084106 49.0 343.111389 74.0 468.809113 79.0 473.359192 70.0 501.374512 45.0 527.784424 72.0 587.630615 45.0 591.238525 49.0 611.226196 45.0 625.302002 450.0 625.766418 75.0 625.805725 182.0 633.322815 84.0 634.811829 55.0 647.269287 95.0 647.349182 53.0 647.808472 154.0 648.291321 67.0 671.187073 49.0 671.272888 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336806 PEPMASS=639.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 446.24 Da; putative annotation: N/A; putative formula: C36H30O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8430:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336806 SCANS=15267 134.035004 340.0 149.041702 39.0 149.057205 94.0 160.011307 261.0 175.037598 195.0 193.047394 999.0 283.065613 45.0 339.013214 17.0 392.116089 42.0 502.792297 18.0 621.293213 59.0 639.262512 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336807 PEPMASS=317.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 155.0579 Da; putative annotation: N/A; putative formula: C7H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run62:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336807 SCANS=15268 111.044899 11.0 118.066299 49.0 124.040398 21.0 154.050507 22.0 155.035004 11.0 162.056107 999.0 176.035202 47.0 194.045898 216.0 299.103607 13.0 317.062988 28.0 317.115112 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336808 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 180.0786 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336808 SCANS=15269 79.055298 16.0 81.034599 31.0 97.065903 28.0 105.034599 31.0 119.050301 72.0 121.065903 77.0 123.045197 60.0 147.045197 26.0 149.024506 22.0 150.032303 13.0 161.060898 12.0 162.068695 13.0 163.0401 32.0 165.055801 92.0 173.024506 14.0 175.076599 10.0 177.019394 101.0 178.063705 13.0 188.048004 71.0 191.035004 393.0 201.091995 10.0 202.078796 86.0 202.095795 20.0 202.100601 12.0 203.071396 29.0 205.050705 32.0 206.058502 47.0 219.066498 11.0 225.092194 11.0 266.095215 12.0 279.066406 14.0 283.134003 48.0 287.09259 15.0 297.077087 22.0 327.123901 999.0 327.144104 14.0 327.159302 13.0 371.113708 135.0 371.150299 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336809 PEPMASS=927.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 766.4152 Da; putative annotation: N/A; putative formula: C39H46N18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336809 SCANS=15270 67.915703 21.0 69.033501 35.0 71.012901 885.0 72.991798 49.0 73.028397 104.0 83.012703 85.0 85.028702 198.0 85.600601 22.0 89.023499 999.0 89.0298 41.0 95.012901 53.0 95.3097 21.0 97.028397 90.0 99.0075 26.0 101.016403 38.0 101.023499 453.0 113.023499 464.0 119.033699 104.0 124.015701 218.0 125.023598 182.0 131.033905 97.0 142.026596 24.0 143.033997 102.0 145.056503 22.0 149.044601 58.0 160.614594 22.0 161.044998 446.0 179.055801 67.0 195.985001 26.0 202.540207 22.0 222.406204 73.0 236.216202 24.0 493.333313 51.0 503.52829 25.0 621.326599 23.0 679.405212 42.0 717.164185 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336810 PEPMASS=769.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 590.3828 Da; putative annotation: N/A; putative formula: C35H58O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336810 SCANS=15271 59.012901 822.0 71.012802 638.0 73.028297 136.0 80.123901 49.0 80.915901 50.0 83.012802 100.0 85.028397 230.0 87.007599 70.0 89.023399 584.0 89.195099 48.0 95.012604 56.0 98.803497 43.0 101.016502 79.0 101.023399 999.0 104.015701 50.0 113.023499 510.0 119.033798 180.0 126.9039 104.0 143.034103 133.0 161.044907 390.0 166.819397 49.0 179.055206 88.0 218.421204 112.0 218.447098 389.0 267.816315 50.0 279.256104 49.0 303.134003 56.0 303.169312 56.0 356.026093 45.0 396.620209 49.0 723.436584 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336811 PEPMASS=213.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 44.1715 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_1-neg:scan:21854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336811 SCANS=15272 83.058403 12.0 92.085403 26.0 108.100304 15.0 119.025902 15.0 125.036903 34.0 127.342903 10.0 139.198807 57.0 146.091599 15.0 148.218002 34.0 148.928802 38.0 151.165604 24.0 151.842896 47.0 152.949493 71.0 153.874207 59.0 165.192795 22.0 167.189301 55.0 169.015305 714.0 169.926697 37.0 170.846893 52.0 180.940796 43.0 185.112595 17.0 195.158493 225.0 195.9328 28.0 197.832001 291.0 213.185303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336812 PEPMASS=753.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 574.2658 Da; putative annotation: N/A; putative formula: C26H43N2O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336812 SCANS=15273 59.014099 870.0 71.014099 508.0 73.030098 202.0 81.052696 91.0 85.0298 180.0 89.024696 641.0 101.025101 618.0 113.024803 459.0 119.035698 392.0 122.737801 95.0 143.036407 166.0 161.0457 230.0 179.0569 157.0 367.778595 99.0 480.935394 95.0 531.243713 181.0 549.260376 384.0 664.846619 112.0 693.30603 500.0 711.311829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336813 PEPMASS=757.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 596.5014 Da; putative annotation: N/A; putative formula: C36H68O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336813 SCANS=15274 50.805199 11.0 57.0541 12.0 59.0121 73.0 60.010101 12.0 71.012199 96.0 73.027802 54.0 77.224098 15.0 85.027901 42.0 95.012199 18.0 101.023003 230.0 108.758301 15.0 113.023003 188.0 118.941299 16.0 128.919296 19.0 160.266296 16.0 161.044296 306.0 162.705902 19.0 227.201096 999.0 235.084 17.0 244.826401 16.0 253.217697 66.0 255.232895 410.0 281.247986 34.0 332.1362 18.0 473.312286 32.0 501.345398 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336814 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORADRENALINE (delta mass: 163.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S055:scan:6546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336814 SCANS=15275 123.057098 999.0 124.036903 252.0 150.054993 554.0 167.042206 146.0 175.025299 449.0 180.074097 152.0 326.089905 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336815 PEPMASS=315.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 153.0788 Da; putative annotation: N/A; putative formula: C8H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03160:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336815 SCANS=15276 96.959999 12.0 136.076706 14.0 152.071701 23.0 153.079605 37.0 160.040405 26.0 161.048203 189.0 162.056 999.0 164.035599 13.0 175.027695 12.0 176.035294 14.0 179.0383 17.0 192.029907 17.0 193.037796 72.0 194.045898 48.0 235.061295 21.0 285.12439 92.0 297.12439 23.0 315.041412 17.0 315.090393 16.0 315.135101 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336816 PEPMASS=173.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascladiol Z (delta mass: 17.9973 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS3_neg:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336816 SCANS=15277 83.049599 496.0 93.033401 746.0 95.0093 249.0 99.009697 462.0 111.044899 999.0 111.080299 300.0 125.024597 597.0 137.024597 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336817 PEPMASS=347.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309091 FA 18:2+2O (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087690:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep3:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336817 SCANS=15278 139.112305 15.0 171.102097 85.0 173.411407 25.0 181.122406 14.0 185.117798 22.0 197.117706 30.0 199.132996 20.0 201.112305 10.0 211.133499 45.0 275.201508 17.0 291.195709 20.0 293.212006 101.0 311.22229 999.0 347.188385 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336818 PEPMASS=559.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 366.1898 Da; putative annotation: N/A; putative formula: C17H34O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336818 SCANS=15279 55.018101 46.0 57.033699 61.0 59.013 169.0 61.028599 24.0 67.018097 10.0 68.997498 20.0 71.0131 213.0 72.9925 221.0 73.028603 13.0 75.008102 376.0 79.956596 56.0 85.028999 289.0 86.032402 13.0 87.008202 35.0 92.083603 22.0 93.034401 12.0 95.013496 33.0 96.959801 128.0 99.008499 81.0 101.0242 120.0 105.055496 43.0 113.024399 133.0 115.003799 21.0 117.019302 24.0 135.045197 22.0 144.0457 11.0 161.024704 38.0 167.038193 59.0 175.024094 41.0 212.003204 22.0 245.013107 22.0 339.16449 10.0 383.19281 207.0 384.196106 36.0 541.215271 22.0 559.224915 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336819 PEPMASS=388.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 239.1312 Da; putative annotation: N/A; putative formula: C16H17NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_77_EMR_04_N-29_BP_Hilic_neg-EMR_04_N-29_BP:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336819 SCANS=15280 59.012299 132.0 71.012802 170.0 89.023102 428.0 113.025703 161.0 119.034103 154.0 149.045197 258.0 154.938507 50.0 161.0448 51.0 179.056503 378.0 188.092499 138.0 208.114304 999.0 208.126007 247.0 234.927597 31.0 255.233902 32.0 313.02301 160.0 369.993896 116.0 388.174011 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336820 PEPMASS=205.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 61.9649 Da; putative annotation: N/A; putative formula: CH2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336820 SCANS=15281 51.3881 83.0 57.375401 81.0 72.718803 97.0 83.936798 81.0 84.431702 85.0 84.438599 75.0 89.3564 78.0 90.006599 103.0 95.203102 84.0 104.917099 84.0 124.980003 105.0 125.983101 433.0 131.883194 88.0 132.826599 92.0 160.955704 144.0 161.960007 999.0 178.288498 172.0 197.876495 93.0 205.949402 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336821 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 196.4769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S032:scan:4219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336821 SCANS=15282 109.014198 32.0 133.029694 12.0 135.046204 54.0 136.053299 90.0 138.031204 36.0 150.037292 51.0 165.054703 66.0 181.037598 379.0 195.067795 279.0 196.073898 14.0 197.065201 29.0 202.024704 73.0 204.985199 30.0 217.046204 15.0 241.972794 112.0 269.115112 126.0 272.08551 103.0 275.022186 999.0 276.048096 26.0 277.021393 103.0 283.078613 69.0 287.120087 340.0 293.036896 158.0 297.005096 318.0 303.070496 90.0 312.974609 55.0 393.084198 61.0 465.10791 100.0 466.105713 67.0 469.069 179.0 469.110413 45.0 471.092194 90.0 471.125885 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336822 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 152.0479 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_059:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336822 SCANS=15283 56.904999 201.0 57.034 483.0 59.012798 872.0 67.401703 189.0 69.033997 209.0 71.012604 446.0 72.991798 999.0 73.028198 713.0 75.008102 400.0 79.9562 241.0 80.964302 470.0 83.049301 352.0 85.028 647.0 85.375198 222.0 87.0075 742.0 87.0439 232.0 95.048599 339.0 97.028198 330.0 97.065697 368.0 99.008102 452.0 99.0439 431.0 101.023003 221.0 109.064903 408.0 111.043297 635.0 113.023499 490.0 123.045403 295.0 125.0597 594.0 135.0802 305.0 137.058594 522.0 137.095001 251.0 139.037598 300.0 139.074493 326.0 146.448395 223.0 151.039993 287.0 151.074402 521.0 151.111496 580.0 153.054901 308.0 177.091003 564.0 239.089096 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336823 PEPMASS=193.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 27.9932 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:blank:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336823 SCANS=15284 71.014099 120.0 75.009102 94.0 85.030296 133.0 90.934097 414.0 92.438301 102.0 99.009102 145.0 102.708397 104.0 129.019699 911.0 134.037506 128.0 147.029495 999.0 161.044296 113.0 193.070404 150.0 193.097595 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336824 PEPMASS=353.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 99.0459 Da; putative annotation: N/A; putative formula: C8H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336824 SCANS=15285 174.031998 14.0 183.044998 16.0 197.061096 49.0 198.068604 125.0 210.068497 97.0 211.039505 26.0 223.076401 19.0 225.055603 109.0 226.063507 119.0 235.076401 13.0 239.071701 21.0 248.084595 14.0 249.092697 25.0 250.100403 14.0 253.050705 88.0 254.058502 999.0 263.10849 22.0 265.122803 32.0 266.058289 54.0 276.078308 18.0 279.067596 25.0 291.102905 15.0 292.0737 16.0 293.081512 12.0 294.089905 11.0 298.048096 64.0 309.113495 51.0 335.092987 77.0 353.102905 906.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336825 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 46.0578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:7762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336825 SCANS=15286 59.0131 307.0 59.013599 471.0 59.014 486.0 59.0144 320.0 71.013496 231.0 71.014099 225.0 87.006798 187.0 87.0075 376.0 87.008301 575.0 87.009102 566.0 87.009804 363.0 87.010597 173.0 89.023201 332.0 89.024002 509.0 89.024803 497.0 89.025597 315.0 99.924599 171.0 99.925598 231.0 99.926498 190.0 113.024597 182.0 113.060997 170.0 115.918602 232.0 115.9198 379.0 115.920998 431.0 115.922203 298.0 116.926498 338.0 116.927696 536.0 116.928902 568.0 116.930099 375.0 116.931297 186.0 119.035103 198.0 143.068893 268.0 143.070496 406.0 143.072098 391.0 143.073807 246.0 179.053604 246.0 179.055893 334.0 179.058197 272.0 341.099091 228.0 341.105103 365.0 341.111115 385.0 341.117004 260.0 343.134705 204.0 343.140686 260.0 343.14679 197.0 387.189697 457.0 387.196991 789.0 387.204193 999.0 387.211395 743.0 387.218597 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336826 PEPMASS=856.689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HexCer(18:1_24:0) - N-[3-hydroxy-1-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracosanamide (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_2:scan:6649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336826 SCANS=15287 90.073402 14.0 90.079002 11.0 101.017502 10.0 101.024101 134.0 113.024101 81.0 119.034599 91.0 131.034302 15.0 143.035004 27.0 161.045303 33.0 173.4133 12.0 179.056 45.0 202.078796 71.0 305.250214 12.0 366.37381 10.0 367.358795 41.0 392.391815 17.0 600.609619 13.0 630.617676 20.0 648.629883 999.0 649.630371 24.0 796.638489 154.0 797.650879 18.0 810.536804 30.0 810.682007 639.0 811.684082 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336827 PEPMASS=446.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 267.1178 Da; putative annotation: N/A; putative formula: C17H18NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336827 SCANS=15288 59.0182 72.0 60.016998 62.0 73.034103 68.0 74.033997 115.0 89.0271 340.0 90.030899 89.0 101.021698 81.0 101.027 54.0 101.031799 121.0 113.025101 170.0 114.028801 86.0 119.034599 392.0 119.040298 146.0 120.042198 234.0 131.033798 61.0 143.036606 96.0 144.033005 64.0 149.043503 65.0 161.045105 390.0 162.058807 102.0 179.055099 999.0 180.061096 394.0 221.070404 278.0 222.059692 40.0 253.065399 85.0 402.155487 107.0 446.140594 56.0 446.185303 282.0 446.242615 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336828 PEPMASS=350.678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 175.6529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336828 SCANS=15289 59.016701 35.0 67.020699 20.0 68.823097 17.0 69.000801 33.0 69.037003 999.0 69.062103 47.0 70.036903 21.0 71.016701 110.0 85.033203 26.0 86.064796 21.0 86.074501 16.0 87.0466 238.0 95.0121 57.0 98.005898 28.0 113.025002 798.0 113.050598 34.0 114.028 23.0 115.001297 36.0 121.0616 31.0 125.099098 31.0 131.0354 161.0 139.117599 23.0 145.064606 13.0 147.068405 10.0 147.080902 52.0 149.0858 15.0 157.013901 748.0 158.0242 18.0 165.125305 14.0 183.136597 19.0 191.069397 31.0 192.486893 12.0 193.085205 100.0 197.156693 16.0 209.143997 16.0 288.184814 19.0 289.186188 26.0 289.220093 31.0 333.218689 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336829 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336829 SCANS=15290 56.5159 44.0 57.0336 96.0 59.012798 492.0 67.017899 75.0 69.033501 214.0 71.012901 304.0 72.992203 119.0 73.028503 410.0 75.007599 243.0 78.984901 93.0 81.033699 88.0 83.012901 217.0 83.049103 75.0 84.020897 61.0 85.028297 351.0 87.007896 222.0 87.044502 130.0 89.023201 130.0 97.028702 170.0 99.0075 99.0 99.044403 143.0 101.023399 361.0 105.928101 47.0 109.028801 93.0 111.008102 92.0 111.0439 127.0 113.023697 121.0 115.038902 249.0 123.044601 97.0 125.023903 74.0 127.039398 90.0 129.018707 133.0 129.055206 73.0 133.049896 51.0 140.046707 47.0 141.054901 55.0 143.034195 84.0 145.049896 123.0 153.055603 73.0 155.070496 58.0 159.065399 70.0 192.102493 69.0 195.932098 43.0 203.092102 82.0 217.098099 67.0 222.996902 121.0 223.021606 78.0 235.109894 129.0 261.096313 111.0 279.107605 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336830 PEPMASS=249.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 59.037 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:2680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336830 SCANS=15291 92.0513 21.0 116.051498 21.0 118.067299 165.0 128.051102 212.0 131.037903 155.0 144.045105 999.0 146.060806 564.0 169.096802 20.0 172.038895 118.0 190.049194 717.0 249.089294 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336831 PEPMASS=423.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0508 Da; putative annotation: N/A; putative formula: C4H6N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336831 SCANS=15292 61.9641 13.0 84.291801 12.0 106.769203 13.0 134.037796 152.0 149.061493 211.0 149.467499 12.0 178.027802 87.0 193.027802 18.0 193.051498 999.0 193.074005 29.0 195.5858 13.0 199.134399 20.0 199.354202 14.0 243.125793 15.0 277.6763 14.0 284.852814 14.0 423.092987 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336832 PEPMASS=221.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxycinnamic acid (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:4086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336832 SCANS=15293 73.029404 462.0 78.9189 283.0 78.959099 178.0 79.957298 358.0 80.965202 868.0 83.118301 116.0 88.424698 116.0 96.959999 257.0 96.969597 197.0 96.997002 121.0 98.057899 136.0 105.043098 146.0 112.218597 132.0 127.971603 160.0 140.996002 166.0 171.723099 129.0 176.615005 116.0 201.181503 122.0 219.007202 556.0 221.370605 246.0 239.013702 268.0 259.019989 159.0 275.202515 122.0 287.165314 221.0 302.206512 133.0 319.191986 155.0 331.191589 138.0 363.110809 279.0 363.146088 378.0 363.181793 391.0 363.218109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336833 PEPMASS=570.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 391.1871 Da; putative annotation: N/A; putative formula: C16H30N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:3923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336833 SCANS=15294 59.013199 85.0 71.013298 125.0 89.024101 271.0 101.0242 75.0 113.0243 69.0 119.034897 131.0 122.085503 524.0 123.045197 13.0 131.034698 17.0 143.034897 21.0 161.045593 42.0 179.056 242.0 285.097809 999.0 447.151001 116.0 570.243225 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336834 PEPMASS=462.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 269.1431 Da; putative annotation: Etodolac; putative formula: C17H19NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336834 SCANS=15295 55.017899 29.0 57.033798 50.0 59.013 241.0 61.987499 23.0 67.017899 12.0 68.994698 20.0 71.013199 258.0 72.9925 129.0 73.028702 24.0 75.008102 128.0 83.013199 19.0 85.028999 311.0 86.032303 12.0 87.008301 67.0 89.023903 38.0 95.013603 72.0 99.008499 96.0 101.023903 11.0 103.003304 41.0 113.024498 367.0 114.028 11.0 115.003304 11.0 117.018997 23.0 129.019104 12.0 175.024796 128.0 184.112595 27.0 185.084702 11.0 193.035599 92.0 196.113007 27.0 197.121307 95.0 210.128693 20.0 212.144501 999.0 213.147797 168.0 229.110794 39.0 242.155106 401.0 243.159103 75.0 286.144989 781.0 287.14801 151.0 287.221405 10.0 393.263794 22.0 461.243011 12.0 462.175507 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336835 PEPMASS=457.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 116.0117 Da; putative annotation: L-(?)-Malic acid - 30.0 eV; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336835 SCANS=15296 59.013 85.0 71.013496 423.0 72.992302 18.0 89.024002 114.0 101.0242 45.0 113.024399 38.0 115.003502 999.0 119.034599 36.0 161.046295 13.0 179.055298 35.0 341.111511 120.0 457.123413 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336836 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0371 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336836 SCANS=15297 59.0131 55.0 71.013 324.0 73.028702 110.0 83.013 42.0 85.028603 178.0 87.008102 13.0 89.023697 12.0 95.012901 35.0 97.029099 17.0 99.007896 37.0 101.023499 217.0 113.023399 999.0 113.0327 16.0 113.0373 20.0 114.026901 22.0 125.023102 11.0 143.033707 22.0 159.028595 60.0 161.029602 15.0 161.044403 407.0 162.047806 15.0 173.536301 68.0 173.554504 16.0 275.041412 13.0 275.075897 381.0 276.079315 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336837 PEPMASS=405.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 226.0244 Da; putative annotation: N/A; putative formula: C6H11O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336837 SCANS=15298 56.275799 44.0 59.013401 80.0 62.156502 49.0 71.013603 118.0 73.028999 54.0 78.4468 66.0 83.067596 44.0 89.024399 362.0 97.029602 256.0 101.0242 405.0 111.401604 53.0 113.024597 60.0 115.0401 118.0 119.0345 141.0 143.035004 639.0 159.505905 53.0 161.045898 165.0 179.056198 442.0 189.040497 501.0 200.406097 57.0 201.850098 58.0 221.066605 999.0 263.077087 68.0 289.520508 60.0 309.08371 181.0 405.07959 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336838 PEPMASS=887.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 738.3967 Da; putative annotation: N/A; putative formula: C39H50N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336838 SCANS=15299 71.012604 296.0 87.043701 178.0 89.023102 426.0 101.0233 349.0 101.059303 217.0 103.931702 43.0 113.023003 119.0 119.340599 44.0 130.786407 47.0 131.033905 495.0 142.125107 38.0 149.044495 397.0 161.044205 45.0 164.908997 39.0 185.137604 39.0 187.304001 41.0 191.055496 797.0 218.326508 49.0 230.555496 43.0 253.216904 189.0 263.077606 73.0 273.528992 44.0 281.088501 294.0 301.729187 42.0 465.199493 115.0 550.17627 41.0 701.412109 146.0 887.443115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336839 PEPMASS=811.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.3569 Da; putative annotation: N/A; putative formula: C36H56O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336839 SCANS=15300 57.740799 69.0 59.012402 302.0 71.012604 336.0 73.028 204.0 89.023003 419.0 96.999496 143.0 101.017303 83.0 101.023201 999.0 103.039001 116.0 113.0233 190.0 119.033798 135.0 143.033798 198.0 161.044296 227.0 163.059799 169.0 197.380707 67.0 205.071701 197.0 239.034805 66.0 247.081604 111.0 278.799194 72.0 745.202271 72.0 765.408508 987.0 811.402405 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336840 PEPMASS=1423.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 1230.3862 Da; putative annotation: N/A; putative formula: C90H50N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_RG12_01_3194:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336840 SCANS=15301 87.001099 23.0 134.034897 86.0 147.832001 29.0 149.060196 239.0 150.062302 38.0 153.469193 18.0 191.066101 49.0 193.049896 999.0 194.053207 81.0 195.718597 22.0 216.037506 44.0 355.099701 323.0 356.104309 32.0 409.027893 33.0 711.208496 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336841 PEPMASS=293.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 132.0377 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S1_W1:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336841 SCANS=15302 57.0359 104.0 71.014397 464.0 73.0298 59.0 85.029404 476.0 113.025497 732.0 131.074905 79.0 143.038895 165.0 161.0448 568.0 233.063797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336842 PEPMASS=587.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 294.2192 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:12732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336842 SCANS=15303 109.065598 17.0 121.102097 27.0 171.102493 54.0 182.131104 13.0 183.138901 252.0 184.142105 25.0 211.133804 71.0 231.211807 14.0 265.217102 11.0 275.201508 176.0 276.204987 35.0 293.212189 999.0 294.215515 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336843 PEPMASS=463.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 314.0076 Da; putative annotation: N/A; putative formula: C8H16N2O3P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:7958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336843 SCANS=15304 59.0131 196.0 60.016499 34.0 60.210602 35.0 61.075199 30.0 63.4263 34.0 71.013298 227.0 72.016701 47.0 74.402397 31.0 84.100899 40.0 85.029099 39.0 89.024101 677.0 90.027496 155.0 91.912598 61.0 91.914902 44.0 94.314301 33.0 101.0243 292.0 102.027603 47.0 104.971703 35.0 107.120399 33.0 112.249298 33.0 112.985703 38.0 113.0243 109.0 114.138199 35.0 119.035004 87.0 119.049896 46.0 123.008797 134.0 125.024399 278.0 131.034897 146.0 131.706894 35.0 132.038605 53.0 141.018997 40.0 145.309601 39.0 145.559494 36.0 149.045502 238.0 150.049103 87.0 166.998795 59.0 168.428696 35.0 169.014099 604.0 170.0177 41.0 177.019302 41.0 191.055893 58.0 248.128799 38.0 273.005188 41.0 275.019592 54.0 299.990997 860.0 300.007904 52.0 300.998505 999.0 301.071808 161.0 302.002197 131.0 463.051605 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336844 PEPMASS=917.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 609.4288 Da; putative annotation: N/A; putative formula: C32H59N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SFG-GM_n:scan:3571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336844 SCANS=15305 83.013 146.0 85.028702 27.0 87.007896 938.0 87.013901 46.0 89.023598 75.0 92.499702 18.0 96.044502 19.0 97.028603 53.0 98.0597 19.0 100.039398 66.0 101.023697 97.0 108.044296 27.0 109.028603 55.0 112.039703 60.0 113.023598 141.0 114.055397 33.0 115.002899 22.0 119.034401 50.0 122.060402 19.0 123.043999 21.0 126.055298 147.0 138.055099 84.0 139.039703 18.0 140.070999 33.0 142.050003 199.0 143.034103 44.0 143.052597 18.0 150.054794 34.0 152.994598 20.0 154.050201 204.0 166.050598 18.0 168.065903 107.0 170.045303 113.0 179.055099 27.0 180.065598 34.0 184.060104 24.0 202.071106 21.0 240.719894 19.0 241.011505 61.0 255.232803 47.0 272.077087 22.0 290.059998 19.0 290.087799 999.0 290.125092 38.0 291.091614 83.0 303.233612 51.0 305.031189 40.0 364.127289 20.0 391.224701 41.0 564.533325 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336845 PEPMASS=465.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 124.0645 Da; putative annotation: N/A; putative formula: C6H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336845 SCANS=15306 55.587601 120.0 59.012901 448.0 71.012802 501.0 78.957901 288.0 85.4478 110.0 89.023399 999.0 91.977699 122.0 101.023598 286.0 119.034302 161.0 125.035004 265.0 128.034393 992.0 130.6586 106.0 130.846298 119.0 141.065994 341.0 146.045502 119.0 149.044296 138.0 165.384903 122.0 213.087601 217.0 221.773605 141.0 272.498505 115.0 303.1409 157.0 349.14801 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336846 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 202.0482 Da; putative annotation: N/A; putative formula: C9H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336846 SCANS=15307 56.237301 108.0 59.012798 953.0 61.9874 133.0 62.012798 134.0 68.279099 118.0 71.012802 903.0 73.028503 334.0 85.028397 337.0 87.007401 146.0 87.944 136.0 88.039597 135.0 89.023399 811.0 99.007896 145.0 101.023499 999.0 101.329201 123.0 113.023598 680.0 114.054901 322.0 114.4562 118.0 119.033997 282.0 128.034103 228.0 131.033905 225.0 138.275101 131.0 159.064896 173.0 161.0448 755.0 173.005707 123.0 219.083694 171.0 249.0979 275.0 253.082596 151.0 306.202393 175.0 357.709106 138.0 381.135498 512.0 381.180511 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336847 PEPMASS=853.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 704.2192 Da; putative annotation: N/A; putative formula: C40H36N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336847 SCANS=15308 68.554802 85.0 71.012901 280.0 85.028297 155.0 89.0233 515.0 101.023697 216.0 106.235703 87.0 112.066902 85.0 112.436699 95.0 113.023499 641.0 121.031097 96.0 128.034805 99.0 131.034195 999.0 145.132599 92.0 149.045303 442.0 149.986298 95.0 170.187103 103.0 175.039505 266.0 188.020599 88.0 193.050201 608.0 211.949005 97.0 221.931503 185.0 235.062698 157.0 265.072296 737.0 307.081604 157.0 325.052704 157.0 325.091797 638.0 377.231812 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336848 PEPMASS=1198.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Securiterpenoside (delta mass: 921.0375 Da; putative annotation: N/A; putative formula: C51H27N3O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336848 SCANS=15309 89.022499 135.0 89.0541 10.0 101.022697 142.0 113.024498 89.0 119.034798 221.0 125.0224 21.0 131.039703 26.0 149.0401 41.0 157.914902 27.0 170.983597 54.0 179.071793 33.0 197.024994 27.0 277.091888 999.0 278.096191 38.0 393.051208 25.0 456.982086 18.0 459.083191 30.0 491.020203 14.0 504.983307 15.0 599.162109 21.0 643.127319 18.0 921.196594 21.0 939.145386 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336849 PEPMASS=529.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 350.2451 Da; putative annotation: N/A; putative formula: C15H35N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336849 SCANS=15310 50.998402 191.0 51.004398 210.0 51.394798 190.0 51.766998 173.0 52.991798 211.0 55.424301 209.0 57.034 220.0 57.762699 207.0 58.851299 253.0 59.013302 944.0 71.013496 999.0 76.177299 210.0 77.541199 237.0 84.379303 254.0 85.029297 373.0 88.053703 203.0 89.0243 926.0 91.914703 245.0 92.751999 237.0 97.979897 229.0 100.688599 274.0 101.024498 940.0 109.329102 250.0 111.701698 274.0 112.985901 987.0 113.024597 939.0 115.537697 222.0 119.035004 305.0 121.265701 201.0 125.029503 287.0 142.192001 253.0 146.938797 724.0 161.045502 353.0 169.014008 382.0 170.698303 241.0 174.619904 250.0 174.956299 354.0 190.928894 518.0 197.671707 249.0 317.449188 279.0 317.475891 302.0 373.592285 317.0 443.93689 282.0 483.297302 341.0 502.631989 285.0 507.778992 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336850 PEPMASS=441.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336850 SCANS=15311 57.0336 232.0 59.012798 730.0 69.033501 241.0 71.012901 425.0 72.991898 999.0 73.028397 582.0 75.007698 469.0 83.048897 243.0 85.028603 405.0 87.007896 770.0 87.577797 219.0 93.033699 220.0 95.048897 439.0 97.028603 371.0 99.007698 259.0 99.043999 243.0 101.023499 344.0 111.044296 398.0 112.984398 223.0 113.023804 292.0 121.064796 236.0 123.044502 454.0 124.0401 223.0 125.023903 267.0 125.059502 343.0 127.0392 243.0 129.054993 242.0 137.059006 275.0 139.039795 226.0 149.060394 422.0 149.097198 276.0 151.076294 374.0 161.096405 323.0 163.075394 303.0 175.039993 261.0 175.075897 349.0 177.092102 239.0 189.091202 221.0 203.106995 263.0 205.0858 261.0 215.107101 255.0 217.122803 260.0 220.192307 717.0 220.218307 474.0 247.097198 225.0 303.145111 227.0 353.120911 251.0 378.02179 223.0 441.106506 860.0 441.139587 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336851 PEPMASS=967.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid (delta mass: 666.1096 Da; putative annotation: N/A; putative formula: C22H32N6O10P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:7675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336851 SCANS=15312 71.013199 34.0 91.914299 66.0 95.013397 37.0 113.0242 52.0 123.008698 175.0 124.9879 48.0 125.024101 396.0 148.731003 38.0 151.003601 34.0 157.014404 44.0 163.0401 45.0 166.998398 96.0 168.0065 49.0 169.014008 901.0 173.045303 37.0 175.0401 54.0 185.009293 72.0 191.035004 59.0 193.014603 44.0 201.019608 43.0 203.034897 69.0 217.014404 43.0 229.014206 154.0 230.022705 54.0 231.0298 275.0 244.001297 41.0 245.009293 88.0 246.0168 47.0 247.024597 188.0 248.032501 34.0 249.040207 271.0 257.008911 76.0 259.024689 59.0 261.040802 83.0 270.988098 51.0 271.996185 90.0 273.00351 161.0 274.010986 51.0 275.019501 515.0 276.023102 39.0 285.003998 72.0 298.982697 235.0 299.991302 218.0 300.998993 999.0 302.002594 81.0 336.999115 36.0 483.020599 44.0 522.865906 34.0 849.955322 38.0 899.718689 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336852 PEPMASS=423.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 262.2668 Da; putative annotation: N/A; putative formula: C19H34)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_D5_220:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336852 SCANS=15313 56.925499 93.0 57.524502 101.0 59.013 420.0 62.401299 102.0 63.8881 91.0 70.5327 98.0 71.0131 464.0 73.028603 138.0 79.710297 108.0 83.013199 129.0 85.028801 275.0 89.023903 168.0 99.223198 125.0 99.549896 147.0 101.024399 735.0 101.030403 131.0 101.283096 121.0 107.108002 124.0 107.981697 109.0 113.024498 243.0 117.155197 130.0 139.422607 121.0 161.045105 279.0 256.68811 144.0 283.04071 138.0 289.213806 121.0 383.082489 143.0 403.306488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336853 PEPMASS=391.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 64.1168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_12HRS_B_LIPID_114_NEG_19Apr16_Legolas_HSS-T3_A925:scan:7218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336853 SCANS=15314 113.118103 42.0 115.892998 45.0 141.056503 32.0 152.983795 18.0 157.022293 14.0 196.997406 46.0 201.041107 15.0 205.044495 28.0 206.113007 30.0 224.863693 28.0 227.013702 89.0 232.161606 23.0 235.091705 56.0 237.107697 21.0 240.887497 23.0 243.120697 49.0 247.196793 22.0 251.253998 48.0 260.109985 41.0 261.316406 25.0 265.318787 36.0 267.439209 14.0 271.225006 28.0 278.286987 27.0 289.175507 19.0 292.111298 18.0 297.332886 21.0 305.281403 33.0 306.225403 62.0 309.158691 999.0 310.104614 72.0 313.046112 45.0 317.045593 87.0 318.221008 40.0 325.346497 108.0 329.3479 34.0 330.30661 26.0 331.285187 168.0 333.259399 283.0 336.34259 33.0 347.199097 237.0 349.297394 69.0 350.383911 19.0 355.2659 92.0 359.231201 77.0 360.792999 32.0 364.248199 52.0 365.284485 33.0 373.261505 147.0 374.327087 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336854 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 69.0668 Da; putative annotation: N/A; putative formula: C3H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301349_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_3_Neg:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336854 SCANS=15315 78.9179 333.0 79.956299 33.0 80.915901 41.0 80.964104 18.0 96.9589 23.0 125.096199 15.0 133.028595 10.0 148.0522 634.0 148.072205 10.0 172.942596 20.0 173.097198 14.0 177.018402 16.0 189.091507 11.0 189.128494 13.0 192.042404 999.0 192.988998 66.0 212.996307 14.0 217.0513 14.0 217.086105 24.0 217.123398 245.0 217.158203 42.0 221.004105 14.0 225.024704 17.0 240.987595 36.0 260.924591 17.0 260.999298 33.0 261.062286 106.0 261.113708 406.0 261.149414 114.0 261.185394 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336855 PEPMASS=373.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 151.9287 Da; putative annotation: N/A; putative formula: N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336855 SCANS=15316 69.817497 114.0 71.049202 343.0 117.500999 109.0 121.028801 208.0 134.036407 273.0 177.091599 168.0 184.375504 137.0 221.081696 999.0 224.930298 190.0 228.988998 582.0 248.996201 733.0 269.00119 227.0 277.779114 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336856 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Amino-1-benzyluracil (delta mass: 45.9941 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336856 SCANS=15317 50.613499 20.0 65.997398 849.0 67.0009 33.0 68.0131 180.0 68.997002 48.0 69.019302 37.0 95.023903 196.0 96.008003 204.0 96.030296 44.0 100.0392 46.0 100.788597 17.0 102.026199 58.0 104.0644 356.0 111.0186 29.0 112.024597 21.0 115.054199 999.0 124.612396 19.0 127.058098 24.0 128.063599 26.0 129.037399 370.0 130.021301 59.0 135.043701 61.0 142.065002 33.0 155.053604 103.0 156.058701 59.0 157.032394 57.0 159.0439 174.0 165.066406 38.0 166.071793 54.0 170.064407 39.0 171.070297 146.0 174.486298 21.0 175.039001 61.0 187.038895 21.0 192.077896 22.0 193.083801 46.0 198.059601 239.0 199.065399 305.0 201.042099 50.0 203.035202 89.0 212.034698 58.0 219.062897 24.0 221.046997 63.0 223.839203 279.0 225.837402 35.0 229.037903 101.0 230.044998 60.0 262.072296 21.0 262.104187 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336857 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 104.0364 Da; putative annotation: N/A; putative formula: C6H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336857 SCANS=15318 89.042198 54.0 93.033997 174.0 108.021599 455.0 119.0485 156.0 121.030098 209.0 134.038498 252.0 135.044205 999.0 135.062302 111.0 136.037598 22.0 136.052505 277.0 179.0345 776.0 180.041397 191.0 180.050003 38.0 195.067398 133.0 224.0215 114.0 239.054993 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336858 PEPMASS=787.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 608.3958 Da; putative annotation: N/A; putative formula: C31H60O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336858 SCANS=15319 59.013 657.0 69.457703 43.0 71.013 606.0 73.028702 272.0 78.114799 42.0 83.013199 113.0 85.028801 344.0 89.023598 238.0 95.013 54.0 99.008202 64.0 100.295898 50.0 101.023697 837.0 103.039299 144.0 112.7379 47.0 113.023697 362.0 113.889702 53.0 118.221603 42.0 119.034401 96.0 140.813202 54.0 143.034103 61.0 147.168198 46.0 147.565399 48.0 159.029205 76.0 161.044998 388.0 163.060699 113.0 166.464798 52.0 233.205704 47.0 260.090912 50.0 303.512085 184.0 374.927307 51.0 403.288513 51.0 425.558105 47.0 433.333008 553.0 506.790894 46.0 595.386475 534.0 703.742493 47.0 741.445312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336859 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:6053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336859 SCANS=15320 51.981998 44.0 58.158298 42.0 63.250801 45.0 66.4814 46.0 67.495903 42.0 71.013397 43.0 73.028801 174.0 74.763 42.0 77.150703 45.0 82.952797 42.0 85.028999 98.0 88.938202 48.0 89.023697 50.0 97.0289 55.0 101.023697 60.0 131.0345 103.0 132.892593 52.0 133.049606 59.0 160.790604 45.0 161.045105 999.0 166.883698 48.0 218.245697 45.0 219.414993 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336860 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B5:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336860 SCANS=15321 53.236599 68.0 59.013199 838.0 63.803101 71.0 69.902702 74.0 71.013397 653.0 71.016197 63.0 74.535896 73.0 83.8946 96.0 85.029503 155.0 89.024101 795.0 101.024696 332.0 113.024803 275.0 119.035599 156.0 131.909393 84.0 137.024994 172.0 138.032593 113.0 151.040695 169.0 152.048706 166.0 152.780594 92.0 166.063995 127.0 167.0354 217.0 181.052002 267.0 182.023407 144.0 195.0672 443.0 196.074799 257.0 197.045105 463.0 211.097794 441.0 241.073196 201.0 311.076508 96.0 317.547699 97.0 341.0896 198.0 358.143585 173.0 373.168793 161.0 388.149414 115.0 403.17691 174.0 406.164886 280.0 421.187012 999.0 553.051514 108.0 553.228821 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336861 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 212.1417 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336861 SCANS=15322 55.018799 96.0 57.0345 107.0 58.005901 41.0 59.011398 50.0 59.013802 590.0 59.739799 36.0 60.017101 41.0 63.9058 41.0 70.100098 174.0 71.013901 999.0 73.029404 308.0 83.013802 141.0 85.029404 414.0 89.0243 226.0 94.517303 36.0 95.013802 75.0 99.008698 112.0 101.0243 737.0 109.449501 40.0 110.000999 40.0 113.024498 361.0 119.034599 67.0 121.567596 38.0 129.092499 68.0 137.995697 680.0 138.9991 50.0 140.983002 68.0 143.034607 56.0 159.029999 71.0 161.045303 472.0 163.040405 66.0 181.050705 51.0 183.139099 68.0 207.030106 47.0 227.128296 110.0 289.107788 220.0 307.117889 348.0 308.122711 71.0 347.206909 417.0 348.210297 64.0 391.200012 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336862 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 286.0691 Da; putative annotation: N/A; putative formula: C12H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run713:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336862 SCANS=15323 108.022301 12.0 109.029701 24.0 123.045097 12.0 125.024399 308.0 137.024307 52.0 151.039993 23.0 152.011597 19.0 161.024506 84.0 165.018494 13.0 175.0401 19.0 179.034897 19.0 203.071198 24.0 205.050201 19.0 245.045395 30.0 245.082108 64.0 255.0298 10.0 256.037415 15.0 273.040405 19.0 281.045288 18.0 285.063293 31.0 287.05661 51.0 289.071808 240.0 299.055603 26.0 339.090088 25.0 381.097687 10.0 407.077515 225.0 425.087494 216.0 451.101715 65.0 559.124878 14.0 577.13501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336863 PEPMASS=319.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 158.1307 Da; putative annotation: N/A; putative formula: C9H18O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336863 SCANS=15324 50.2598 11.0 54.059502 11.0 55.017502 35.0 56.327 13.0 57.033298 20.0 58.004299 14.0 59.012501 783.0 71.012398 889.0 72.991699 22.0 73.028099 272.0 75.988197 15.0 83.012299 106.0 85.028099 362.0 85.033203 25.0 87.007301 42.0 89.023003 643.0 95.012497 61.0 96.594597 13.0 97.028 27.0 99.0075 121.0 101.023102 999.0 112.984299 14.0 113.023201 538.0 119.033798 245.0 124.1092 15.0 124.171097 15.0 125.023499 22.0 131.033707 24.0 143.033905 43.0 150.634094 13.0 155.701797 14.0 159.028595 78.0 161.044601 233.0 167.069901 17.0 170.5233 15.0 174.171906 18.0 174.954895 17.0 191.714401 14.0 228.448898 14.0 319.042114 25.0 319.176697 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336864 PEPMASS=553.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 356.2202 Da; putative annotation: N/A; putative formula: C19H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336864 SCANS=15325 57.032902 23.0 59.012402 270.0 62.7542 23.0 71.012199 75.0 72.991501 26.0 73.028 24.0 83.012001 29.0 83.0485 52.0 85.028297 28.0 87.007103 37.0 87.043602 48.0 89.022903 56.0 96.958603 23.0 97.064598 29.0 99.043602 34.0 101.022903 51.0 109.027802 24.0 113.022697 25.0 121.028198 152.0 125.059998 32.0 133.065002 25.0 137.023102 110.0 138.031097 63.0 139.075195 29.0 150.031204 38.0 153.054306 114.0 159.101196 57.0 165.054199 116.0 177.054199 29.0 179.034393 31.0 181.013794 141.0 182.021393 129.0 183.029007 89.0 187.096802 42.0 193.049896 32.0 195.066299 42.0 196.035706 26.0 197.044693 741.0 202.037704 29.0 209.081299 42.0 211.059998 25.0 239.055695 351.0 269.068207 55.0 298.084106 49.0 299.077698 74.0 313.109314 108.0 433.115814 33.0 523.21637 32.0 538.240601 81.0 553.26593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336865 PEPMASS=595.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 254.2265 Da; putative annotation: N/A; putative formula: C15H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098479_n:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336865 SCANS=15326 53.995098 96.0 59.012299 433.0 61.884499 112.0 71.012398 218.0 73.027901 168.0 85.027802 116.0 89.022697 153.0 101.022903 238.0 111.022003 118.0 112.984001 131.0 113.023201 182.0 158.304001 116.0 179.700897 108.0 271.227692 506.0 297.029694 169.0 323.561615 136.0 420.730713 125.0 433.283112 613.0 595.335388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336866 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 234.0889 Da; putative annotation: N/A; putative formula: C13H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E12:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336866 SCANS=15327 53.4776 213.0 58.431599 136.0 59.013 999.0 68.955299 171.0 71.013298 548.0 72.9925 152.0 73.029099 317.0 75.008102 183.0 83.049896 242.0 85.007599 266.0 85.029099 416.0 87.0084 200.0 87.044998 213.0 89.0242 546.0 97.029404 213.0 99.008698 713.0 100.012497 180.0 101.024597 606.0 111.082199 262.0 113.024498 340.0 113.061096 202.0 115.040497 430.0 118.665199 166.0 125.060799 191.0 137.060699 203.0 149.046707 302.0 161.046295 326.0 165.093307 215.0 171.102005 828.0 173.082901 298.0 187.097595 233.0 202.063995 198.0 218.059494 710.0 232.073303 203.0 233.082504 432.0 247.0979 278.0 276.966888 209.0 294.446808 178.0 301.693298 180.0 339.090088 193.0 415.196198 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336867 PEPMASS=606.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 295.1045 Da; putative annotation: N/A; putative formula: C18H19NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:10737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336867 SCANS=15328 50.057899 95.0 50.177299 116.0 50.847698 100.0 51.3708 115.0 54.6236 130.0 58.909599 132.0 59.013 151.0 66.917297 122.0 74.458199 128.0 82.279404 152.0 83.049698 657.0 88.624397 128.0 90.165604 145.0 92.233597 130.0 93.958099 130.0 96.9692 123.0 102.592102 148.0 110.240303 129.0 111.821404 148.0 121.029297 699.0 135.045197 165.0 151.188599 134.0 158.806 139.0 161.0242 403.0 161.369003 139.0 169.014297 231.0 179.638702 172.0 189.091797 960.0 191.070999 184.0 203.034897 279.0 203.071198 144.0 205.086899 511.0 217.086899 373.0 237.253693 154.0 267.727692 136.0 279.53299 138.0 311.129211 999.0 327.123688 468.0 339.12439 260.0 350.712585 131.0 359.990387 168.0 500.026489 184.0 597.335693 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336868 PEPMASS=234.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 71.9847 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336868 SCANS=15329 55.0168 47.0 57.032501 63.0 59.013699 289.0 70.031403 79.0 71.015404 35.0 74.026802 18.0 81.034798 57.0 82.0299 142.0 85.030296 96.0 86.025101 78.0 88.039299 59.0 89.0261 39.0 94.032402 81.0 96.045998 164.0 99.046501 21.0 100.040604 84.0 101.025101 21.0 109.024002 109.0 112.040199 33.0 112.077599 22.0 114.057404 67.0 124.048698 70.0 126.048302 47.0 128.034607 47.0 129.016998 95.0 130.049896 72.0 142.052597 100.0 144.031799 100.0 154.047195 325.0 154.061905 104.0 162.077301 999.0 215.966095 46.0 216.048203 31.0 234.059692 96.0 234.097794 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336869 PEPMASS=497.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 348.1222 Da; putative annotation: N/A; putative formula: C19H16N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C1:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336869 SCANS=15330 53.409 108.0 59.013199 571.0 60.6026 101.0 69.034401 119.0 71.013397 587.0 71.714302 109.0 79.966103 112.0 85.029404 146.0 89.0242 999.0 101.0242 417.0 106.854897 111.0 113.024696 212.0 115.430496 122.0 125.024696 625.0 131.0354 279.0 149.046295 196.0 166.601395 129.0 168.042801 310.0 179.770203 129.0 183.067093 183.0 233.066406 155.0 293.087585 593.0 304.034698 171.0 405.609802 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336870 PEPMASS=469.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 320.235 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:13184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336870 SCANS=15331 55.018101 58.0 57.666302 52.0 58.381599 61.0 58.440201 53.0 59.0131 558.0 61.1936 53.0 63.5266 56.0 71.0131 359.0 73.028702 298.0 74.0326 58.0 76.915001 58.0 77.1548 60.0 78.958 59.0 83.013298 73.0 83.343903 55.0 85.028999 135.0 89.023903 370.0 101.024101 468.0 103.082901 59.0 113.0243 113.0 118.042397 218.0 119.034599 74.0 121.029404 204.0 123.044998 57.0 137.683502 61.0 154.998398 69.0 162.032196 173.0 166.128601 69.0 169.014496 62.0 189.070602 86.0 193.548203 63.0 198.613495 64.0 209.857498 68.0 215.966599 70.0 255.210495 106.0 263.237213 68.0 265.147491 91.0 273.222107 198.0 274.226807 83.0 277.21701 999.0 278.220886 332.0 291.232697 731.0 292.235596 196.0 319.227905 218.0 362.48349 71.0 372.049713 72.0 425.342194 194.0 426.345703 119.0 469.295502 293.0 469.331604 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336871 PEPMASS=485.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 312.0114 Da; putative annotation: N/A; putative formula: C12H8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336871 SCANS=15332 55.098202 59.0 59.0131 178.0 71.013199 154.0 72.992401 67.0 73.0289 99.0 85.028999 80.0 87.008102 81.0 89.023804 430.0 91.914101 62.0 93.034302 238.0 99.044998 58.0 101.024002 253.0 110.985199 58.0 111.045197 192.0 113.024498 170.0 125.0243 135.0 129.019104 71.0 131.035004 199.0 133.014297 117.0 137.024597 152.0 143.034897 91.0 149.045197 408.0 155.035202 155.0 157.014404 176.0 169.014099 102.0 173.045197 999.0 177.019608 99.0 179.056198 208.0 190.026993 72.0 191.035095 207.0 191.055801 596.0 193.014603 223.0 197.619003 67.0 205.050903 61.0 217.014297 129.0 219.029602 88.0 231.030106 79.0 235.024399 130.0 245.045898 89.0 247.045502 301.0 249.040405 578.0 261.005005 75.0 271.276611 60.0 275.020386 73.0 276.022705 104.0 286.171906 63.0 289.036591 58.0 300.999512 73.0 337.020111 60.0 445.579987 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336872 PEPMASS=495.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 334.1987 Da; putative annotation: N/A; putative formula: C16H30O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:11485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336872 SCANS=15333 50.342701 62.0 51.516899 61.0 53.7477 65.0 53.9403 58.0 54.778 61.0 59.013199 247.0 60.7318 67.0 60.895699 70.0 63.114601 58.0 65.130699 63.0 71.013199 396.0 73.029099 356.0 83.013199 95.0 85.029198 239.0 87.550003 75.0 88.015099 69.0 88.763 74.0 89.0242 170.0 89.4674 66.0 91.373703 76.0 91.879898 71.0 91.913101 168.0 99.008698 119.0 101.0243 742.0 101.856201 79.0 102.108803 80.0 107.905998 73.0 113.024597 224.0 125.024597 103.0 126.606201 77.0 161.0457 371.0 163.680695 94.0 176.332306 86.0 213.574905 80.0 227.973999 88.0 317.196289 999.0 318.201385 214.0 319.546509 84.0 321.164612 90.0 353.772614 85.0 377.117493 100.0 433.763397 95.0 449.239288 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336873 PEPMASS=728.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336873 SCANS=15334 51.862301 12.0 53.111301 13.0 61.9879 999.0 67.9842 12.0 69.442299 13.0 70.9851 13.0 71.013298 72.0 85.029198 34.0 89.0243 41.0 95.013802 34.0 107.382103 17.0 113.024498 302.0 119.034798 20.0 123.212303 14.0 161.045593 223.0 176.302902 21.0 179.055298 80.0 341.107788 108.0 466.644806 22.0 503.162415 62.0 555.566895 16.0 665.21283 105.0 703.628174 16.0 728.211121 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336874 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336874 SCANS=15335 53.962898 18.0 58.005402 30.0 59.013199 318.0 63.596401 23.0 71.013298 405.0 72.992699 24.0 83.0131 25.0 83.251801 20.0 85.029297 44.0 87.008499 48.0 89.0242 875.0 90.130203 19.0 91.697304 21.0 101.024498 314.0 113.024498 240.0 118.804001 26.0 119.027199 39.0 119.035004 420.0 119.049896 305.0 121.029999 35.0 123.045197 461.0 131.035095 49.0 135.045197 322.0 139.076508 281.0 143.035095 116.0 146.036102 34.0 147.045105 999.0 149.045502 35.0 153.019104 102.0 154.023102 65.0 155.023895 59.0 161.045502 156.0 164.071701 115.0 165.055695 133.0 165.075104 175.0 175.783005 28.0 179.040405 32.0 179.056305 530.0 181.013794 71.0 182.226196 23.0 183.018799 31.0 183.066101 418.0 196.797897 31.0 203.194794 25.0 309.083496 35.0 319.624207 24.0 327.108093 208.0 345.073303 616.0 345.118805 85.0 345.156097 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336875 PEPMASS=769.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isorhamnetin 3-neohesperidoside (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-63_NEG:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336875 SCANS=15336 243.031097 33.0 255.030899 39.0 271.023987 104.0 272.035187 24.0 287.056091 49.0 295.031006 12.0 298.050201 12.0 298.990204 17.0 299.020691 281.0 300.027588 140.0 311.062103 20.0 312.069092 12.0 313.035706 48.0 313.071503 10.0 314.012085 29.0 314.040894 519.0 315.019196 14.0 315.048187 289.0 324.029907 19.0 328.059814 11.0 339.051514 86.0 342.040802 14.0 356.05481 53.0 357.061798 182.0 369.064209 28.0 381.063812 23.0 387.072906 34.0 393.124207 17.0 399.073303 14.0 423.073608 52.0 441.088196 13.0 459.133392 20.0 475.124115 68.0 503.118713 165.0 504.129913 13.0 577.160706 23.0 593.158386 13.0 605.149719 999.0 606.158875 54.0 623.158325 191.0 701.248596 14.0 737.193481 208.0 738.198608 78.0 739.256409 13.0 741.220886 13.0 754.20697 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336876 PEPMASS=969.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 348.1679 Da; putative annotation: N/A; putative formula: C20H29OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336876 SCANS=15337 103.006104 41.0 112.986801 29.0 113.023499 74.0 115.027199 43.0 167.028 48.0 175.027298 67.0 193.037903 34.0 235.048294 35.0 269.04599 145.0 270.053192 54.0 289.053802 39.0 302.1185 25.0 303.706085 24.0 306.083893 29.0 351.056885 710.0 351.273895 23.0 351.969696 23.0 352.061615 99.0 352.257111 33.0 353.064392 47.0 353.766907 24.0 395.021088 41.0 399.816803 36.0 443.036713 27.0 590.570984 41.0 619.880188 40.0 620.651917 25.0 620.995789 33.0 621.110229 999.0 621.620972 25.0 621.786194 24.0 622.114319 319.0 623.11731 51.0 623.632874 45.0 625.116882 32.0 631.239197 33.0 639.12207 36.0 651.108215 68.0 668.165527 31.0 675.026794 27.0 677.102295 31.0 680.248413 39.0 681.279419 46.0 698.222717 35.0 742.059021 25.0 798.696716 29.0 847.27771 29.0 855.393921 41.0 857.427612 31.0 968.180176 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336877 PEPMASS=193.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336877 SCANS=15338 55.019402 435.0 56.9981 25.0 57.0331 164.0 57.045799 76.0 59.014099 463.0 71.014099 466.0 72.992996 401.0 75.009201 87.0 85.030098 999.0 99.009399 900.0 103.000603 34.0 113.024498 142.0 117.026001 145.0 131.035706 968.0 175.025299 399.0 193.034195 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336878 PEPMASS=526.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 295.144 Da; putative annotation: N/A; putative formula: C16H17N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ga.mo._1-B,4_01_16794:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336878 SCANS=15339 47.2584 53.0 54.361401 57.0 68.813103 50.0 76.654099 48.0 85.747398 48.0 86.836197 46.0 104.286201 60.0 110.077202 55.0 116.428001 46.0 123.040398 92.0 123.561203 69.0 136.020004 69.0 153.016403 55.0 156.985703 124.0 167.690399 50.0 170.155304 55.0 183.101807 101.0 187.043106 163.0 188.071198 82.0 193.014694 99.0 196.7845 73.0 201.029602 99.0 201.101395 60.0 201.922897 99.0 202.024307 999.0 203.029694 335.0 211.039597 64.0 213.060104 247.0 223.054504 99.0 223.114899 55.0 230.126007 48.0 236.828705 76.0 242.028198 55.0 243.824203 60.0 247.565704 80.0 250.084305 48.0 257.016205 60.0 257.531494 48.0 258.150909 73.0 267.091797 78.0 277.818787 50.0 283.08371 89.0 292.028107 60.0 293.127106 57.0 334.110291 80.0 335.98349 69.0 344.445587 57.0 356.584106 64.0 419.219604 53.0 484.299988 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336879 PEPMASS=260.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 123.0543 Da; putative annotation: N/A; putative formula: C4H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336879 SCANS=15340 55.0191 10.0 70.033096 23.0 73.0289 41.0 74.022903 23.0 81.035004 37.0 83.049301 37.0 84.0457 12.0 93.034103 66.0 101.024803 109.0 108.044998 14.0 109.028397 199.0 112.0401 29.0 113.022697 116.0 123.032402 15.0 124.043701 30.0 126.022797 46.0 128.035294 999.0 136.0354 119.0 137.023697 522.0 139.002701 48.0 140.007797 32.0 148.043198 157.0 150.058197 33.0 155.036407 331.0 170.045303 44.0 182.0448 18.0 198.056702 19.0 198.070496 19.0 200.056305 77.0 242.056793 106.0 242.068802 42.0 242.104904 21.0 260.072388 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336880 PEPMASS=1005.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 90.0327 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336880 SCANS=15341 71.012802 801.0 73.028397 57.0 78.917297 26.0 83.012604 76.0 85.028099 183.0 87.007599 70.0 88.097298 29.0 89.023399 999.0 89.028297 18.0 93.554604 28.0 95.012802 66.0 97.028297 70.0 101.023399 489.0 108.051102 27.0 113.023399 522.0 116.805496 24.0 119.034203 70.0 124.015602 278.0 125.023598 130.0 127.886597 26.0 131.034103 107.0 142.026001 48.0 143.033905 97.0 149.044403 103.0 161.044907 755.0 179.055298 61.0 179.354401 26.0 220.731201 26.0 224.113907 33.0 225.168396 57.0 225.190994 37.0 230.833099 24.0 461.348999 36.0 569.385681 33.0 755.451111 34.0 917.509888 191.0 925.731689 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336881 PEPMASS=184.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 18.0102 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:18_b1t2_wt:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336881 SCANS=15342 55.665699 14.0 57.6092 16.0 58.736 14.0 59.012798 34.0 73.028297 34.0 82.028702 97.0 83.012802 30.0 83.0243 37.0 84.044296 29.0 85.028297 65.0 86.023697 48.0 87.007797 275.0 94.0289 29.0 96.044502 65.0 96.534798 15.0 97.028702 70.0 98.060303 25.0 99.0438 48.0 101.023499 63.0 108.044601 223.0 110.0112 26.0 110.023697 49.0 110.060501 31.0 112.026901 17.0 112.039497 62.0 114.055 28.0 115.039398 15.0 120.044701 51.0 122.060303 399.0 123.032303 28.0 123.044502 38.0 124.039398 68.0 125.023499 145.0 126.055702 97.0 136.039795 67.0 138.055298 167.0 139.038696 18.0 140.034897 16.0 140.070999 31.0 142.050705 30.0 143.034103 40.0 148.039703 45.0 154.050003 180.0 156.066101 25.0 166.050293 999.0 167.034607 94.0 184.061005 931.0 184.076294 73.0 184.108505 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336882 PEPMASS=799.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl nomilinate 17-glucoside (delta mass: 74.0408 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336882 SCANS=15343 50.391602 31.0 59.014099 999.0 60.344799 30.0 71.014198 154.0 73.0298 381.0 83.014397 86.0 89.024696 121.0 101.024902 318.0 113.0252 93.0 119.035301 53.0 149.046997 31.0 161.046707 51.0 273.985504 34.0 286.894012 45.0 755.309998 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336883 PEPMASS=751.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 572.3924 Da; putative annotation: N/A; putative formula: C31H56O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:7424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336883 SCANS=15344 57.4552 134.0 59.0126 723.0 71.012604 806.0 73.028397 249.0 78.957802 710.0 83.012497 342.0 85.028297 301.0 86.926598 181.0 87.007401 204.0 89.023102 433.0 97.028397 210.0 100.039001 164.0 101.023201 719.0 111.080101 361.0 113.023201 584.0 125.0961 449.0 128.457794 179.0 137.398697 175.0 142.049698 249.0 143.033798 213.0 154.049698 269.0 161.044098 211.0 192.809601 169.0 193.035095 172.0 205.070694 999.0 242.877701 151.0 247.080307 163.0 255.231293 763.0 269.248199 300.0 281.247192 246.0 293.816986 163.0 323.331085 227.0 350.234802 227.0 401.383911 157.0 410.1539 148.0 424.377594 294.0 510.182312 291.0 562.164307 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336884 PEPMASS=823.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 648.3169 Da; putative annotation: N/A; putative formula: C36H48N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:7840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336884 SCANS=15345 71.0121 187.0 72.991402 750.0 75.283302 104.0 79.4832 113.0 83.6287 109.0 85.028099 333.0 103.001999 154.0 104.032097 116.0 105.017998 217.0 108.642097 121.0 113.022797 999.0 123.111 128.0 131.033203 144.0 161.008194 257.0 175.023605 248.0 193.0354 572.0 235.7939 128.0 314.630005 140.0 473.651215 129.0 661.327881 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336885 PEPMASS=553.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid - 40.0 eV (delta mass: 384.1413 Da; putative annotation: N/A; putative formula: C12H25N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336885 SCANS=15346 54.795502 25.0 59.013901 146.0 68.995796 291.0 69.034599 37.0 71.013802 87.0 73.029701 34.0 78.011002 87.0 78.959099 114.0 79.018997 44.0 81.034599 42.0 85.029999 29.0 91.460701 33.0 95.013603 35.0 96.969803 117.0 97.029503 56.0 101.024498 36.0 107.013901 372.0 112.985603 162.0 113.025101 29.0 121.029701 117.0 123.008797 224.0 124.016602 505.0 125.024498 999.0 125.033401 62.0 137.695297 33.0 151.003799 47.0 162.067795 48.0 164.955902 27.0 168.005997 58.0 169.014297 652.0 169.028198 43.0 169.444305 26.0 170.195297 30.0 179.056503 30.0 179.071594 73.0 239.092896 183.0 277.784698 29.0 313.057098 367.0 327.073792 42.0 353.037415 31.0 401.145691 49.0 491.15741 314.0 493.135986 660.0 517.137207 148.0 535.146423 272.0 553.157776 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336886 PEPMASS=439.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.0486 Da; putative annotation: N/A; putative formula: C12H13N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC66:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336886 SCANS=15347 51.386902 47.0 55.304501 46.0 58.110298 45.0 59.012199 219.0 61.030201 46.0 66.696503 50.0 71.012299 122.0 71.3209 59.0 75.007004 74.0 75.514503 48.0 80.577301 53.0 82.7519 45.0 82.846397 53.0 85.028099 398.0 87.007202 72.0 89.022797 61.0 91.904999 234.0 95.012199 74.0 99.007103 56.0 100.462898 66.0 102.986702 261.0 103.002197 87.0 112.9842 79.0 113.022903 999.0 115.918999 109.0 115.994499 87.0 117.017403 62.0 119.800201 53.0 124.193199 54.0 126.557899 50.0 159.049805 451.0 160.053604 134.0 160.841003 231.0 162.837799 133.0 173.046906 104.0 175.023804 290.0 175.044296 200.0 177.126907 95.0 182.283798 52.0 195.376602 56.0 204.232803 59.0 220.898193 55.0 263.043396 309.0 299.297302 53.0 311.055115 64.0 385.365692 58.0 429.044098 66.0 438.147614 108.0 439.074097 521.0 439.144501 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336887 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 80.4494 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S012:scan:5451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336887 SCANS=15348 121.026901 97.0 122.036598 584.0 123.042198 131.0 133.033997 306.0 134.045593 137.0 137.007706 277.0 137.061295 412.0 138.012497 208.0 177.052902 313.0 177.058899 314.0 181.050095 318.0 212.047394 344.0 221.046204 568.0 257.178009 95.0 258.993103 666.0 260.022491 95.0 260.11441 426.0 260.96759 477.0 260.994293 191.0 261.008514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336888 PEPMASS=1527.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 691.5038 Da; putative annotation: N/A; putative formula: C41H65N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:10560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336888 SCANS=15349 152.856094 25.0 152.994507 255.0 173.711197 42.0 200.455307 35.0 222.999893 201.0 227.200195 80.0 241.010101 751.0 253.216003 83.0 255.231094 779.0 259.019806 78.0 281.220886 19.0 281.246399 704.0 297.035004 137.0 315.045898 31.0 325.862701 32.0 391.221588 133.0 417.238586 260.0 553.274475 126.0 571.282288 37.0 579.28949 293.0 597.30127 78.0 673.205017 32.0 693.67511 34.0 806.370789 37.0 807.501526 86.0 808.498718 79.0 809.512024 389.0 835.528687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336889 PEPMASS=977.878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 116.3281 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE1-2-1-DI:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336889 SCANS=15350 139.839203 17.0 146.046097 26.0 150.656403 17.0 152.883896 39.0 152.996094 26.0 154.928299 80.0 164.957306 24.0 189.842407 16.0 198.918304 31.0 201.161407 16.0 241.011902 125.0 255.232605 22.0 281.248901 294.0 282.252106 47.0 303.447601 50.0 363.787598 17.0 367.245911 16.0 397.292603 16.0 417.241913 74.0 564.409485 16.0 579.294128 134.0 597.307373 20.0 655.422424 18.0 681.862427 16.0 696.615723 23.0 745.557373 37.0 768.445923 18.0 773.536621 30.0 833.51709 23.0 835.537415 110.0 851.64679 21.0 861.551086 999.0 866.288086 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336890 PEPMASS=361.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:3181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336890 SCANS=15351 67.925201 112.0 68.997002 151.0 70.550301 185.0 70.553703 228.0 93.033302 547.0 95.012497 150.0 96.7799 197.0 121.027901 202.0 123.0075 692.0 163.039001 605.0 163.377304 140.0 166.997299 422.0 182.021301 800.0 197.044098 897.0 338.680298 119.0 361.091888 229.0 361.223114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336891 PEPMASS=333.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 172.1466 Da; putative annotation: N/A; putative formula: C10H20O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336891 SCANS=15352 59.0126 428.0 61.986698 222.0 71.012604 908.0 73.028099 445.0 73.063499 265.0 79.956001 418.0 83.012199 257.0 85.028 337.0 89.380302 198.0 92.622299 222.0 95.012604 194.0 98.964699 225.0 101.022903 999.0 113.023201 379.0 115.887001 216.0 146.093796 269.0 149.441605 242.0 153.018402 271.0 161.043793 613.0 203.9039 216.0 333.062805 243.0 333.098999 243.0 333.191406 940.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336892 PEPMASS=406.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isopropyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (delta mass: 173.9604 Da; putative annotation: N/A; putative formula: C9H2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336892 SCANS=15353 99.055801 12.0 127.051201 10.0 140.083099 39.0 144.113693 15.0 145.067307 15.0 154.012299 10.0 158.097107 45.0 184.073196 52.0 188.104095 51.0 189.111298 35.0 202.083694 129.0 214.083298 65.0 231.113098 45.0 232.058304 16.0 232.094894 999.0 254.900803 13.0 387.940186 20.0 406.148987 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336893 PEPMASS=401.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 312.0816 Da; putative annotation: N/A; putative formula: C20H13N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:4329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336893 SCANS=15354 51.081902 53.0 53.8456 62.0 57.432999 57.0 58.005402 86.0 59.0131 314.0 67.484398 65.0 71.013298 211.0 72.992599 102.0 74.3368 64.0 78.608803 64.0 81.202904 75.0 88.8881 65.0 89.0243 418.0 93.034401 79.0 95.050102 79.0 96.445602 72.0 101.0242 149.0 119.035004 92.0 209.405594 82.0 247.483597 73.0 268.595612 71.0 319.102905 999.0 341.084991 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336894 PEPMASS=491.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 150.0528 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B2_swab_blank_swab_blank:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336894 SCANS=15355 57.033798 137.0 59.0131 545.0 59.501598 87.0 64.014801 91.0 67.183601 92.0 71.013496 694.0 72.992401 166.0 73.188599 98.0 75.008301 111.0 78.877403 99.0 85.029503 162.0 89.024101 241.0 96.969597 105.0 101.0243 259.0 102.100998 101.0 102.485603 86.0 111.009499 139.0 113.024597 185.0 119.034798 123.0 123.045799 713.0 125.0242 127.0 128.035797 256.0 137.024902 114.0 149.0448 720.0 152.0121 151.0 161.046295 140.0 167.035507 999.0 182.021103 427.0 197.046997 726.0 287.151886 120.0 329.087006 253.0 329.138 113.0 339.812195 116.0 448.07251 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336895 PEPMASS=629.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 540.1689 Da; putative annotation: N/A; putative formula: C36H31O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336895 SCANS=15356 55.018101 13.0 58.005402 55.0 59.013199 288.0 71.013298 443.0 72.992699 109.0 83.013496 31.0 85.029198 105.0 87.008598 33.0 89.0242 306.0 95.013802 40.0 101.024399 238.0 113.024399 116.0 119.034897 137.0 121.029404 43.0 131.034897 41.0 143.035004 10.0 149.045593 95.0 151.040298 10.0 153.055801 109.0 179.035507 30.0 179.056198 73.0 197.0457 13.0 209.065903 24.0 269.088104 25.0 359.098297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336896 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 72.0322 Da; putative annotation: N/A; putative formula: C2H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_149_H3_DN_Neg:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336896 SCANS=15357 108.087196 17.0 111.057503 16.0 125.020599 778.0 126.158302 42.0 132.104996 19.0 150.045105 28.0 151.031204 999.0 155.063705 11.0 168.014099 62.0 172.947296 79.0 180.063599 25.0 193.096603 49.0 194.829697 104.0 196.978394 104.0 198.017593 294.0 212.986603 13.0 223.067902 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336897 PEPMASS=269.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 117.9899 Da; putative annotation: N/A; putative formula: C3H2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336897 SCANS=15358 57.0331 57.0 59.012501 128.0 66.487801 38.0 67.017799 51.0 69.033302 65.0 70.188599 132.0 70.191902 37.0 71.012497 71.0 72.991798 61.0 79.956001 103.0 81.033302 80.0 83.012299 52.0 83.049004 44.0 85.028099 76.0 89.402702 36.0 93.033302 76.0 95.012703 43.0 95.049301 58.0 96.958702 44.0 97.028 113.0 99.007797 38.0 107.048897 999.0 109.028099 51.0 111.044296 48.0 121.028099 65.0 121.064598 116.0 123.043701 170.0 133.336395 40.0 133.8871 38.0 135.043793 42.0 135.080597 60.0 139.002701 41.0 139.075195 260.0 151.038803 232.0 158.532196 45.0 158.887802 65.0 165.054596 252.0 165.147598 43.0 168.212997 44.0 183.065201 130.0 192.980194 46.0 209.044495 275.0 227.002396 55.0 227.055801 545.0 227.0905 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336898 PEPMASS=469.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 128.0827 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336898 SCANS=15359 59.0168 81.0 71.0158 47.0 73.030899 27.0 85.0308 12.0 87.008598 29.0 89.025101 125.0 89.037399 14.0 99.006798 11.0 99.0812 117.0 101.024399 125.0 113.0233 60.0 119.033798 80.0 125.026497 13.0 127.0755 24.0 129.017899 11.0 129.091202 27.0 131.036194 111.0 141.090103 21.0 143.037094 38.0 143.1138 11.0 145.0867 999.0 146.088303 23.0 159.027206 68.0 161.044495 191.0 179.053299 86.0 187.094894 20.0 221.066101 264.0 263.158386 24.0 307.138611 53.0 349.149292 21.0 469.195801 856.0 469.259613 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336899 PEPMASS=601.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 408.1333 Da; putative annotation: N/A; putative formula: C23H16N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336899 SCANS=15360 59.020901 26.0 132.0224 20.0 133.615799 40.0 134.037506 99.0 149.062393 208.0 160.016098 65.0 165.056503 22.0 175.037598 175.0 175.058197 23.0 178.028397 148.0 188.040894 71.0 192.432098 36.0 193.050293 999.0 194.057007 24.0 265.067108 42.0 337.08429 24.0 337.098511 47.0 356.20871 16.0 439.194305 18.0 491.26001 85.0 541.16687 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336900 PEPMASS=615.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Amino-4-nitroanilino)phenol (delta mass: 371.1199 Da; putative annotation: N/A; putative formula: C21H25NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336900 SCANS=15361 91.796402 15.0 91.802597 23.0 195.044495 18.0 213.054794 121.0 214.0625 45.0 215.069595 20.0 225.054703 11.0 226.0625 37.0 227.070099 67.0 229.049805 11.0 243.065399 32.0 244.073593 999.0 245.078705 74.0 407.134186 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336901 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 98.0727 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_3:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336901 SCANS=15362 57.033298 20.0 65.001999 78.0 81.033401 17.0 83.012604 78.0 109.064598 33.0 113.095901 26.0 119.0103 25.0 123.044098 29.0 125.023201 999.0 126.026604 24.0 137.095901 64.0 139.016403 77.0 158.986603 11.0 159.022797 35.0 163.000198 11.0 179.106903 200.0 180.110596 10.0 183.006699 15.0 203.012802 58.0 223.019699 24.0 223.097107 290.0 223.133102 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336902 PEPMASS=426.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 228.1115 Da; putative annotation: N/A; putative formula: C5H13N10O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336902 SCANS=15363 70.028297 42.0 81.033096 25.0 82.028297 144.0 82.064697 37.0 82.952698 17.0 84.080399 18.0 84.9496 22.0 85.028 17.0 92.049004 14.0 94.028397 37.0 98.0233 999.0 107.036797 15.0 107.048798 61.0 108.043999 267.0 110.023499 12.0 110.059799 14.0 112.039001 78.0 124.039001 20.0 126.054604 18.0 130.085999 13.0 136.039093 286.0 151.038803 40.0 155.117798 29.0 165.102295 52.0 183.1129 68.0 198.039703 43.0 227.103302 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336903 PEPMASS=579.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 382.0903 Da; putative annotation: N/A; putative formula: C12H15N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336903 SCANS=15364 71.012398 30.0 83.012299 350.0 85.028 116.0 87.007301 19.0 99.007301 58.0 106.004898 15.0 110.023499 16.0 111.007401 224.0 115.038597 51.0 116.016098 27.0 121.028099 319.0 123.007401 25.0 125.023102 18.0 129.018097 153.0 132.020294 32.0 134.036102 328.0 134.059402 18.0 135.043793 18.0 137.0233 30.0 138.031006 67.0 139.038696 19.0 143.033707 307.0 149.059601 99.0 153.054504 383.0 154.997101 39.0 160.015503 316.0 166.998199 43.0 168.102097 21.0 173.008301 107.0 175.039001 830.0 178.026199 112.0 178.049698 60.0 182.021194 193.0 187.023804 18.0 190.025497 15.0 191.018494 17.0 193.049805 495.0 196.097504 25.0 197.044693 999.0 205.034103 23.0 207.065903 19.0 233.045395 24.0 265.072113 19.0 306.17041 29.0 327.071289 15.0 337.094513 39.0 341.088409 15.0 371.0625 64.0 381.082794 51.0 403.088287 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336904 PEPMASS=265.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Sulfophthalic acid (delta mass: 20.1324 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T5_neg_1:scan:2905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336904 SCANS=15365 57.0336 19.0 59.012798 31.0 65.038498 32.0 67.017899 49.0 68.994797 93.0 71.012802 20.0 73.028503 19.0 78.958 23.0 79.054398 22.0 79.956497 63.0 80.963997 42.0 81.0336 164.0 93.033699 182.0 95.012802 45.0 95.049301 34.0 96.959198 149.0 100.786201 19.0 109.028397 121.0 112.984596 107.0 116.995102 25.0 123.044296 999.0 123.053001 19.0 123.054703 33.0 128.995804 18.0 130.991898 34.0 137.0233 21.0 138.031296 44.0 177.128098 57.0 178.991898 120.0 181.007401 22.0 185.001694 18.0 185.035599 32.0 193.159302 38.0 194.9879 29.0 203.108093 18.0 203.144104 61.0 204.991394 61.0 216.989304 184.0 219.138702 19.0 221.117905 778.0 221.154602 294.0 224.997803 46.0 225.106003 28.0 244.983704 217.0 247.097794 66.0 247.133499 32.0 264.987701 160.0 265.108307 546.0 265.145691 511.0 265.180298 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336905 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 434.1214 Da; putative annotation: N/A; putative formula: C21H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336905 SCANS=15366 81.0345 52.0 83.013802 12.0 83.050201 340.0 83.0532 17.0 85.029404 32.0 93.034599 182.0 101.024399 61.0 108.021698 13.0 109.029503 313.0 109.033997 10.0 111.045197 999.0 111.049896 31.0 111.052002 26.0 113.024498 54.0 121.029602 268.0 122.037399 102.0 123.045197 554.0 123.050598 17.0 123.0532 14.0 127.0401 40.0 129.055801 18.0 135.045197 25.0 137.024506 311.0 139.0401 136.0 143.035004 19.0 155.035004 433.0 161.045593 118.0 173.045593 31.0 202.078796 58.0 202.095795 15.0 267.087402 13.0 285.098114 30.0 299.077301 82.0 317.087891 45.0 387.108704 26.0 399.202393 27.0 405.119385 156.0 423.129791 246.0 449.108887 34.0 455.119598 19.0 543.151001 188.0 561.161499 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336906 PEPMASS=645.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 466.2942 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336906 SCANS=15367 50.0718 116.0 56.072899 107.0 59.012901 632.0 60.060501 129.0 71.013 986.0 73.028603 314.0 79.432999 127.0 85.028603 282.0 89.023399 340.0 91.942596 135.0 94.335701 122.0 98.740898 132.0 101.023499 999.0 103.0392 220.0 113.023499 468.0 117.987801 121.0 119.034401 156.0 123.528999 135.0 131.645798 117.0 137.204895 126.0 143.083694 139.0 153.094498 136.0 156.999802 114.0 158.956497 167.0 161.038498 122.0 161.044998 806.0 186.183701 135.0 217.577103 320.0 303.510986 273.0 351.234711 130.0 359.213287 124.0 453.288208 754.0 495.799713 152.0 599.343201 868.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336907 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 164.0682 Da; putative annotation: D-(-)-Mannitol - 40.0 eV; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336907 SCANS=15368 51.892899 99.0 52.553902 106.0 53.673302 108.0 55.927299 113.0 59.0131 470.0 64.905296 124.0 71.013298 349.0 71.627403 117.0 72.260902 101.0 81.897301 151.0 86.271896 133.0 89.024002 999.0 101.0242 596.0 109.517502 121.0 119.034897 246.0 120.567802 119.0 161.045395 275.0 179.056198 324.0 180.066803 785.0 191.019699 300.0 210.953506 200.0 297.119385 897.0 298.123291 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336908 PEPMASS=427.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 248.1394 Da; putative annotation: 2-((1S,3aR,4S,6S,7R,8aR)-1-Hydroxy-4,8a-dimethyloctahydro-1H-3a,6-epoxyazulen-7-yl)prop-2-enoic acid; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336908 SCANS=15369 59.014999 186.0 71.015602 306.0 73.032997 83.0 89.022598 228.0 96.958199 24.0 101.023003 158.0 113.023804 103.0 119.048302 79.0 149.092102 30.0 163.042404 46.0 169.100998 94.0 179.037292 162.0 185.131897 593.0 192.997604 34.0 197.059204 136.0 203.142807 999.0 247.1362 305.0 427.2005 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336909 PEPMASS=897.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 748.4259 Da; putative annotation: N/A; putative formula: C36H48N18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336909 SCANS=15370 71.012497 262.0 73.5979 20.0 74.548599 22.0 85.028198 85.0 87.0438 187.0 89.023102 353.0 96.998901 55.0 101.023201 378.0 101.059502 323.0 113.0233 125.0 124.837601 21.0 125.023003 30.0 129.017807 22.0 131.033798 622.0 149.044296 399.0 161.044098 45.0 165.1548 22.0 175.665207 20.0 184.105499 20.0 191.037994 50.0 191.055405 999.0 206.372696 25.0 215.1241 23.0 232.744995 23.0 253.217407 251.0 261.0979 27.0 263.077515 83.0 275.113098 32.0 281.087708 233.0 293.087494 92.0 327.985596 21.0 343.213196 34.0 363.133209 24.0 377.147491 30.0 395.155914 95.0 465.199188 111.0 631.367981 115.0 701.412109 64.0 845.856384 23.0 897.495117 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336910 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-hydroxybenzoate (delta mass: 58.041 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:4125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336910 SCANS=15371 60.851101 13.0 65.399803 12.0 69.208298 49.0 69.2127 52.0 69.672401 11.0 82.004501 28.0 85.141098 14.0 92.025299 93.0 95.012703 90.0 96.779099 39.0 107.048798 18.0 108.020401 218.0 111.044502 13.0 121.027901 20.0 132.686905 14.0 135.043396 17.0 136.015305 113.0 151.038803 999.0 152.041397 13.0 155.106995 61.0 160.117203 13.0 165.091202 22.0 191.070007 26.0 193.049606 114.0 209.060806 14.0 209.080994 665.0 209.117401 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336911 PEPMASS=971.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 468.1491 Da; putative annotation: N/A; putative formula: C29H25O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336911 SCANS=15372 71.012802 126.0 73.028397 107.0 77.8451 68.0 85.028801 62.0 89.023102 140.0 101.023903 83.0 113.023399 272.0 124.3694 57.0 125.0233 81.0 131.034103 244.0 141.433105 55.0 149.0448 268.0 151.270493 69.0 153.034302 58.0 197.4077 52.0 198.974503 67.0 199.076401 60.0 205.248703 59.0 212.315201 68.0 221.922501 89.0 245.067398 174.0 263.078003 130.0 323.098206 82.0 395.120789 208.0 419.119202 86.0 455.143585 162.0 467.14151 279.0 527.16272 999.0 587.184875 359.0 599.180786 180.0 659.202087 349.0 719.225281 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336912 PEPMASS=231.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 43.0077 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:4135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336912 SCANS=15373 42.000099 258.0 58.032799 101.0 102.021202 401.0 116.051498 999.0 128.020401 600.0 136.042404 309.0 187.054504 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336913 PEPMASS=899.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 476.1085 Da; putative annotation: N/A; putative formula: C26H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336913 SCANS=15374 67.420601 28.0 69.034203 36.0 71.013397 190.0 79.4804 27.0 81.034203 208.0 81.745598 29.0 83.049896 999.0 83.054802 60.0 85.029404 147.0 90.356201 30.0 93.034401 293.0 95.013702 96.0 99.624397 28.0 101.024597 64.0 107.107002 27.0 108.022003 160.0 109.029503 925.0 111.045197 526.0 113.024597 81.0 116.558701 32.0 121.029503 840.0 122.037201 997.0 123.008598 57.0 123.045197 449.0 127.040298 103.0 135.045197 71.0 137.024307 599.0 138.032394 73.0 139.040207 638.0 149.0242 38.0 153.019394 508.0 155.035004 364.0 161.045395 204.0 163.039902 38.0 179.846603 30.0 192.675003 31.0 215.071304 42.0 247.531296 32.0 283.082703 124.0 285.097198 56.0 301.09259 118.0 315.071198 60.0 317.087708 107.0 337.094086 30.0 367.422302 41.0 423.129486 370.0 439.124695 895.0 517.174011 58.0 774.316223 38.0 792.453308 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336914 PEPMASS=501.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 119.0569 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336914 SCANS=15375 53.1437 14.0 59.012402 111.0 71.012199 93.0 72.007599 147.0 74.023102 141.0 89.022797 149.0 101.022598 62.0 113.0224 26.0 118.0494 999.0 119.033798 23.0 131.033905 14.0 143.034195 20.0 161.044296 26.0 179.054901 260.0 197.253693 61.0 197.275803 53.0 255.113098 16.0 273.952911 15.0 292.301788 15.0 304.214813 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336915 PEPMASS=418.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 239.0549 Da; putative annotation: N/A; putative formula: C10H13N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:3977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336915 SCANS=15376 50.914001 39.0 57.7756 46.0 59.012199 608.0 71.012199 584.0 81.260399 47.0 85.027702 68.0 87.007202 67.0 89.022797 768.0 95.0121 54.0 100.038399 78.0 101.022797 378.0 113.022697 879.0 119.033096 272.0 131.032898 176.0 143.033096 65.0 161.043701 257.0 179.054596 999.0 199.508499 81.0 199.5271 83.0 221.065201 214.0 304.219696 49.0 418.113495 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336916 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 118.027 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336916 SCANS=15377 59.013199 171.0 59.013401 263.0 59.013599 246.0 61.9879 240.0 61.988201 237.0 71.013 324.0 71.013199 653.0 71.013496 999.0 71.013802 975.0 71.014099 616.0 71.014397 283.0 72.992897 195.0 73.029297 195.0 79.956802 242.0 79.9571 394.0 79.957397 435.0 79.957802 295.0 80.964302 187.0 80.9646 411.0 80.964996 655.0 80.965302 694.0 80.965698 458.0 80.966003 224.0 85.029297 224.0 85.029701 254.0 85.030098 172.0 89.0243 164.0 96.959602 197.0 96.960098 292.0 96.960503 276.0 96.960999 171.0 101.023399 223.0 101.023804 389.0 101.0243 522.0 101.024803 426.0 101.025299 252.0 113.023903 174.0 113.024498 213.0 161.0448 224.0 161.0457 300.0 161.046707 238.0 163.059906 295.0 163.060898 469.0 163.061798 513.0 163.062805 348.0 163.063797 178.0 253.093506 172.0 299.258514 250.0 299.260895 291.0 299.263397 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336917 PEPMASS=379.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 182.0687 Da; putative annotation: N/A; putative formula: C10H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F8:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336917 SCANS=15378 53.316101 63.0 58.1395 76.0 61.634602 71.0 71.013397 100.0 104.120903 70.0 118.773102 71.0 140.883698 66.0 151.641403 84.0 182.058701 325.0 195.881805 74.0 197.081696 999.0 352.373688 83.0 364.092194 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336918 PEPMASS=525.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 364.2091 Da; putative annotation: N/A; putative formula: C22H28N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:11062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336918 SCANS=15379 52.047401 99.0 53.7789 108.0 54.583599 103.0 56.1623 109.0 57.2929 122.0 59.0131 478.0 59.595001 121.0 62.580601 102.0 69.584602 124.0 71.013298 535.0 73.0289 496.0 78.958603 139.0 83.013496 187.0 85.029099 385.0 85.770103 139.0 88.874496 133.0 89.024101 334.0 89.277397 122.0 91.913101 274.0 96.632698 126.0 101.0242 999.0 112.918503 132.0 113.024399 555.0 119.034798 194.0 130.801498 145.0 154.346603 149.0 161.0457 324.0 169.014099 192.0 171.102295 269.0 174.955902 198.0 188.055405 134.0 213.672897 162.0 225.149994 135.0 239.983398 135.0 287.129395 149.0 317.197205 476.0 329.233612 254.0 389.174408 143.0 466.280701 155.0 479.249786 356.0 511.022095 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336919 PEPMASS=259.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2,8-diol (delta mass: 99.0677 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336919 SCANS=15380 40.999401 26.0 59.008801 39.0 61.986301 39.0 73.025398 26.0 77.043701 13.0 79.9561 26.0 80.962097 13.0 84.003601 26.0 85.026901 13.0 89.031998 26.0 94.978897 13.0 97.040398 26.0 98.018898 13.0 104.048897 66.0 105.024498 13.0 106.041 26.0 115.077003 26.0 119.045601 26.0 121.028801 26.0 122.031197 53.0 123.042503 13.0 124.039101 26.0 125.027199 53.0 131.034698 53.0 132.035599 53.0 133.030701 26.0 134.031097 13.0 135.049896 26.0 136.013596 13.0 136.987305 13.0 142.031799 26.0 145.042404 13.0 147.031204 13.0 149.066101 13.0 150.992401 13.0 153.066605 53.0 155.098999 26.0 158.026901 13.0 159.030304 183.0 160.036804 999.0 161.017899 13.0 165.069901 26.0 187.074005 39.0 197.0336 13.0 199.165894 26.0 211.072601 26.0 229.089005 39.0 241.084198 13.0 258.934387 39.0 259.115387 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336920 PEPMASS=521.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 342.2556 Da; putative annotation: N/A; putative formula: C23H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336920 SCANS=15381 56.952499 140.0 57.0331 165.0 57.974098 190.0 59.012402 999.0 59.354198 145.0 59.4804 187.0 60.986099 178.0 67.4692 192.0 69.022301 178.0 69.694397 168.0 71.012299 588.0 72.991501 173.0 83.048798 284.0 89.022797 802.0 89.945602 175.0 100.038902 279.0 101.0233 902.0 112.984299 827.0 113.022797 478.0 119.033897 460.0 192.718002 206.0 209.079498 252.0 218.168701 224.0 233.114899 223.0 249.110306 287.0 304.348694 187.0 310.915192 208.0 312.467285 262.0 341.25061 314.0 521.312012 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336921 PEPMASS=229.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 104.0107 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336921 SCANS=15382 70.028099 226.0 71.012199 89.0 71.3507 23.0 73.039101 47.0 75.138802 18.0 82.028397 25.0 83.023399 179.0 87.006798 19.0 87.053802 22.0 94.979401 49.0 96.0075 140.0 96.0439 52.0 97.039299 71.0 98.023102 30.0 98.059799 43.0 99.0187 57.0 101.9916 18.0 110.010498 59.0 111.018501 66.0 111.054802 30.0 113.034302 167.0 113.071098 23.0 114.018097 458.0 114.054703 56.0 123.055199 73.0 124.039001 181.0 125.034203 306.0 127.050697 20.0 131.044403 131.0 141.065598 719.0 149.0345 40.0 167.044998 260.0 171.040802 27.0 185.055801 999.0 211.035004 67.0 229.0457 174.0 229.080902 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336922 PEPMASS=420.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 114.0197 Da; putative annotation: N/A; putative formula: CH3N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:2479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336922 SCANS=15383 128.036102 305.0 143.045502 98.0 146.041702 128.0 160.003693 201.0 254.093094 169.0 272.082794 785.0 306.075287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336923 PEPMASS=473.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 312.1422 Da; putative annotation: N/A; putative formula: C12H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336923 SCANS=15384 55.017601 147.0 59.0126 91.0 67.6651 41.0 69.033096 55.0 69.292099 44.0 69.3311 49.0 71.012497 632.0 73.028099 541.0 79.0177 169.0 81.033401 46.0 83.012497 339.0 85.028198 251.0 85.999702 41.0 87.007599 73.0 95.012497 100.0 97.028099 262.0 99.007599 363.0 101.023201 687.0 109.027901 41.0 112.015404 104.0 113.023201 338.0 115.039001 149.0 116.927299 63.0 117.054497 57.0 125.023399 214.0 127.038696 42.0 127.0495 63.0 139.0392 92.0 141.054703 165.0 143.033905 289.0 157.049805 75.0 159.065094 81.0 161.044601 999.0 171.065308 80.0 175.060196 318.0 193.070694 58.0 202.071304 49.0 219.0867 45.0 233.1026 84.0 251.1138 43.0 259.080811 48.0 293.124786 237.0 307.140015 68.0 335.134399 167.0 349.150604 590.0 391.156189 47.0 393.086914 58.0 427.181305 645.0 473.122498 57.0 473.186401 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336924 PEPMASS=355.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 162.0397 Da; putative annotation: N/A; putative formula: C4H10N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336924 SCANS=15385 55.015202 15.0 57.0308 41.0 59.009998 126.0 67.014801 15.0 69.030403 37.0 71.009598 152.0 72.9888 465.0 73.0252 496.0 83.009201 34.0 85.024803 360.0 85.0299 13.0 87.003799 20.0 95.008797 69.0 99.003601 105.0 101.019203 180.0 103.034897 21.0 113.018799 706.0 114.997902 87.0 129.013199 139.0 131.028793 624.0 132.032196 11.0 157.007294 208.0 175.017197 999.0 176.021103 15.0 295.055603 13.0 355.075012 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336925 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 250.1207 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336925 SCANS=15386 75.701599 75.0 78.590202 76.0 89.023697 243.0 89.793701 75.0 93.485497 76.0 101.023903 196.0 102.567001 66.0 108.0214 187.0 109.028702 289.0 113.023499 132.0 119.033798 130.0 123.044502 97.0 152.010696 618.0 153.018204 346.0 173.530396 342.0 173.549301 884.0 204.778702 83.0 315.071594 326.0 336.490692 93.0 380.321899 81.0 425.304199 100.0 457.330505 365.0 519.18927 169.0 519.32373 376.0 521.201904 108.0 548.190186 97.0 565.192383 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336926 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 1.9956 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336926 SCANS=15387 53.918301 10.0 55.018101 15.0 57.033798 20.0 59.0131 263.0 69.033997 12.0 71.0131 134.0 73.028603 64.0 81.1689 13.0 81.3647 11.0 83.013298 28.0 85.028999 113.0 87.008202 30.0 89.024002 55.0 92.2854 11.0 99.0084 83.0 101.024002 228.0 113.0243 116.0 119.034599 18.0 120.287399 11.0 125.024498 14.0 131.034805 11.0 143.035294 30.0 159.029099 19.0 161.0457 198.0 165.444397 15.0 179.057602 16.0 181.052002 103.0 205.037201 13.0 215.718002 13.0 221.066696 398.0 323.098602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336927 PEPMASS=273.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9658 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336927 SCANS=15388 79.956497 87.0 79.9571 114.0 79.957802 89.0 133.026794 148.0 133.028305 248.0 133.029694 300.0 133.031204 220.0 133.0327 123.0 134.035095 108.0 134.036606 171.0 134.037994 177.0 134.039505 116.0 135.042999 60.0 135.044403 94.0 135.045898 93.0 137.023193 72.0 137.024704 90.0 137.026199 67.0 149.056198 59.0 149.057999 133.0 149.059692 214.0 149.061401 231.0 149.063095 155.0 149.064804 79.0 161.020493 74.0 161.0224 130.0 161.024307 173.0 161.026306 137.0 161.028198 80.0 178.062607 89.0 178.064896 87.0 193.041107 61.0 193.043594 220.0 193.046204 533.0 193.048706 874.0 193.0513 999.0 193.053802 700.0 193.056396 376.0 193.058899 111.0 193.081696 103.0 193.084305 177.0 193.086807 234.0 193.089401 184.0 193.091904 104.0 273.00119 63.0 273.005402 97.0 273.009705 95.0 273.039703 71.0 273.043915 91.0 273.048187 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336928 PEPMASS=711.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 542.1905 Da; putative annotation: N/A; putative formula: C22H27N10O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3067:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336928 SCANS=15389 101.020699 164.0 151.038605 999.0 161.039795 196.0 169.1819 74.0 311.126892 134.0 342.108185 109.0 357.143494 337.0 358.127991 80.0 647.223877 184.0 665.198425 77.0 665.24353 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336929 PEPMASS=893.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 447.1601 Da; putative annotation: N/A; putative formula: C16H25N5O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3134:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336929 SCANS=15390 105.166496 18.0 147.065308 981.0 148.066895 62.0 149.783203 34.0 160.036804 68.0 160.956604 30.0 174.057495 48.0 174.102097 39.0 188.056396 40.0 206.001694 108.0 208.108902 21.0 236.108307 38.0 237.106705 44.0 238.082703 37.0 252.100296 30.0 254.1203 57.0 278.114014 55.0 280.098999 760.0 282.035889 54.0 296.049103 41.0 298.030792 29.0 298.064606 999.0 299.064392 79.0 300.1091 49.0 301.012512 33.0 302.269104 25.0 316.091492 26.0 445.536194 24.0 446.136292 650.0 447.147797 275.0 448.13501 21.0 461.633209 23.0 461.903412 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336930 PEPMASS=607.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 428.2153 Da; putative annotation: N/A; putative formula: C22H37O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336930 SCANS=15391 53.467201 29.0 59.012798 402.0 71.012802 299.0 73.028503 104.0 75.249298 30.0 75.283699 30.0 81.806999 35.0 83.024002 999.0 85.028397 94.0 88.721802 29.0 89.023399 274.0 96.959 384.0 101.019897 39.0 101.023399 562.0 101.956802 30.0 103.039001 62.0 104.998703 38.0 110.695198 29.0 113.023201 187.0 118.341499 33.0 119.033897 205.0 130.092194 35.0 131.689102 31.0 143.033997 77.0 161.044495 201.0 163.060501 85.0 170.688004 44.0 179.055298 83.0 189.092499 34.0 209.369293 33.0 218.378204 64.0 221.154099 67.0 227.9198 34.0 247.082306 32.0 303.508606 55.0 383.206909 358.0 529.264526 720.0 558.286377 32.0 561.287781 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336931 PEPMASS=657.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 478.2955 Da; putative annotation: N/A; putative formula: C29H34N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336931 SCANS=15392 56.699902 230.0 59.012901 794.0 60.444401 213.0 71.012901 678.0 72.775497 247.0 85.028603 297.0 87.8591 223.0 89.023499 390.0 101.023499 999.0 113.023399 529.0 119.033699 278.0 147.418503 237.0 161.044998 411.0 174.897095 224.0 182.608704 214.0 187.261505 262.0 217.772507 229.0 303.506287 703.0 311.286102 238.0 465.286194 925.0 592.63147 256.0 611.345276 878.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336932 PEPMASS=488.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 147.0531 Da; putative annotation: N/A; putative formula: C5H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336932 SCANS=15393 56.6562 30.0 58.488201 27.0 59.012798 874.0 62.825699 35.0 64.073097 28.0 65.443901 29.0 69.235901 30.0 71.012901 83.0 71.672699 31.0 74.748802 36.0 86.5868 38.0 89.0233 112.0 101.023102 32.0 102.054901 84.0 110.023697 29.0 113.0233 73.0 119.033798 59.0 128.034195 88.0 146.044998 999.0 179.055405 109.0 184.908295 28.0 216.1595 114.0 226.692795 34.0 231.793793 33.0 238.389206 34.0 272.572693 36.0 284.627991 35.0 302.366211 29.0 303.509491 62.0 341.108398 342.0 351.278503 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336933 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 70.0059 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336933 SCANS=15394 59.013599 42.0 71.013603 80.0 73.029297 116.0 76.459801 23.0 85.029503 166.0 87.008698 999.0 103.040001 205.0 113.024597 153.0 115.003601 87.0 122.215797 27.0 127.040398 52.0 129.019394 57.0 157.014496 120.0 175.024796 982.0 193.539001 27.0 217.035706 315.0 247.044998 74.0 277.056488 135.0 337.077515 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336934 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 118.0052 Da; putative annotation: N/A; putative formula: C7H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336934 SCANS=15395 55.0182 26.0 58.005299 70.0 59.0103 27.0 59.013199 440.0 69.033997 243.0 71.013397 939.0 72.992599 132.0 73.029099 114.0 75.008202 45.0 79.018402 57.0 81.034203 65.0 83.013496 72.0 85.029297 157.0 87.008301 42.0 89.0242 999.0 93.034401 35.0 95.013702 187.0 97.029404 199.0 99.008698 175.0 101.024399 165.0 107.013802 179.0 108.021896 198.0 109.029297 85.0 113.0242 73.0 115.039902 98.0 121.029503 121.0 123.008797 169.0 123.045197 93.0 125.024399 734.0 131.034607 148.0 133.029205 41.0 135.008896 544.0 137.0242 27.0 143.035294 40.0 147.008698 109.0 149.024704 33.0 149.0457 165.0 152.011505 132.0 153.019806 84.0 161.0242 62.0 161.046005 29.0 166.026901 28.0 167.034897 188.0 175.003006 31.0 191.056107 108.0 233.066605 483.0 293.056793 32.0 293.087891 446.0 429.103699 635.0 461.104401 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336935 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 66.0586 Da; putative annotation: N/A; putative formula: C4H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m1:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336935 SCANS=15396 58.222 29.0 59.008598 57.0 71.300697 41.0 71.304001 36.0 73.035896 35.0 74.019997 59.0 74.613998 32.0 78.954803 332.0 79.030403 36.0 80.961304 60.0 82.026001 64.0 87.005997 999.0 88.037804 57.0 89.021896 69.0 94.710602 34.0 96.968697 455.0 98.060402 85.0 100.039597 53.0 101.058502 33.0 101.071198 47.0 109.015999 173.0 109.459198 34.0 113.035004 65.0 118.965599 34.0 124.006599 47.0 127.050697 42.0 128.034393 296.0 130.061295 28.0 130.086594 220.0 141.102905 40.0 143.118896 34.0 145.061493 76.0 146.960403 129.0 147.3974 38.0 162.054993 77.0 170.045303 62.0 174.955597 145.0 197.129105 198.0 206.046005 48.0 210.0383 68.0 210.076706 68.0 241.1194 582.0 242.121902 52.0 304.913788 52.0 308.098785 225.0 355.160706 46.0 356.147308 171.0 372.232208 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336936 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:9022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336936 SCANS=15397 84.817902 79.0 133.657898 84.0 135.045898 112.0 148.053802 117.0 148.754303 108.0 164.063705 71.0 173.498001 93.0 173.517395 206.0 173.530396 303.0 173.545593 999.0 173.558197 288.0 173.575897 128.0 173.593704 83.0 176.037003 110.0 178.052597 875.0 207.030899 75.0 209.847397 75.0 241.912994 79.0 270.115601 90.0 297.103607 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336937 PEPMASS=278.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 85.0382 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF63_NEG:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336937 SCANS=15398 59.132099 70.0 59.520199 84.0 60.801102 71.0 67.420403 81.0 67.513397 80.0 67.819801 71.0 70.594498 75.0 71.013298 172.0 72.9925 334.0 73.0289 136.0 83.010597 91.0 85.028702 285.0 88.091904 73.0 89.023697 143.0 95.013298 119.0 95.023804 89.0 95.721001 90.0 101.023903 168.0 103.003098 99.0 113.023903 730.0 131.034195 189.0 134.240707 87.0 158.637894 87.0 159.672195 70.0 173.809402 77.0 178.058304 81.0 193.0345 999.0 196.069595 364.0 204.918198 78.0 255.953293 90.0 278.011292 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336938 PEPMASS=869.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 700.2367 Da; putative annotation: N/A; putative formula: C35H40O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336938 SCANS=15399 63.023399 24.0 65.0028 68.0 81.034203 13.0 83.013496 88.0 93.034401 77.0 107.013901 228.0 119.050301 439.0 121.029503 14.0 123.045097 54.0 125.024498 70.0 143.049896 11.0 145.029495 58.0 149.023895 13.0 151.003693 999.0 161.060806 14.0 165.019302 90.0 167.035095 151.0 167.049301 10.0 169.014099 28.0 177.019501 69.0 178.998795 17.0 179.034805 15.0 185.060699 39.0 187.0401 41.0 193.014801 12.0 227.035507 22.0 227.071701 42.0 229.050705 13.0 243.029495 44.0 253.050903 10.0 254.021896 12.0 255.030304 140.0 271.025513 311.0 271.061493 614.0 272.030396 20.0 273.076599 103.0 300.027588 337.0 301.034912 57.0 302.034485 13.0 313.055115 30.0 433.069489 188.0 433.123108 676.0 434.082214 15.0 435.079193 13.0 435.137299 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336939 PEPMASS=1355.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 1192.5142 Da; putative annotation: N/A; putative formula: C68H76N2O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336939 SCANS=15400 52.323799 119.0 59.012402 999.0 60.2738 132.0 62.1432 125.0 65.974602 119.0 71.012299 466.0 73.028297 161.0 83.012497 132.0 85.028198 539.0 87.007202 375.0 89.023003 432.0 91.8666 177.0 99.007599 193.0 101.023003 474.0 103.039001 334.0 113.023102 559.0 121.615097 143.0 125.0233 249.0 127.038696 475.0 129.067795 128.0 130.628601 137.0 143.033997 214.0 163.059998 319.0 347.674896 160.0 379.58551 153.0 520.604187 168.0 801.701782 200.0 1174.604736 171.0 1236.085327 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336940 PEPMASS=384.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 191.0965 Da; putative annotation: N/A; putative formula: C10H14N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336940 SCANS=15401 81.032997 22.0 83.048698 22.0 85.028 90.0 127.038902 45.0 133.028305 76.0 134.036102 374.0 134.403198 11.0 135.040497 12.0 136.014999 11.0 137.022995 17.0 149.060104 63.0 155.033798 39.0 160.015701 38.0 175.0392 34.0 177.0186 40.0 178.026596 72.0 179.0327 16.0 192.042603 27.0 193.050003 999.0 199.758194 12.0 207.139694 10.0 210.084702 153.0 211.725998 11.0 235.061401 14.0 321.09671 11.0 349.093201 19.0 369.114105 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336941 PEPMASS=281.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:61 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336941 SCANS=15402 59.009499 46.0 59.012501 999.0 62.632198 30.0 67.469398 21.0 68.996696 43.0 69.033401 22.0 69.233597 21.0 69.761597 23.0 69.914001 25.0 71.012497 680.0 71.016098 16.0 72.991898 114.0 73.028 143.0 75.007301 137.0 75.563499 23.0 81.033501 25.0 83.012299 61.0 85.028 161.0 87.007301 245.0 89.023102 327.0 99.007599 109.0 101.023003 464.0 103.002296 716.0 103.918999 26.0 110.929604 21.0 111.007401 27.0 113.022697 138.0 117.017899 73.0 119.033401 81.0 125.022797 35.0 129.017593 87.0 131.033401 59.0 141.018204 64.0 147.028305 110.0 147.760193 25.0 159.028397 60.0 161.007599 23.0 171.027603 30.0 177.038803 27.0 178.375702 24.0 185.696396 31.0 191.018494 73.0 194.464401 28.0 221.065903 654.0 238.437897 27.0 281.051514 323.0 281.249207 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336942 PEPMASS=279.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7,8-Dihydroxy-4-methylcoumarin (delta mass: 87.9795 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:5745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336942 SCANS=15403 59.013199 11.0 73.425598 11.0 89.130898 10.0 91.914001 17.0 95.050003 18.0 101.0243 11.0 103.055199 14.0 112.363098 10.0 112.528198 12.0 119.0504 54.0 135.045502 29.0 147.045303 23.0 163.039993 173.0 164.044006 16.0 165.055603 151.0 166.059006 17.0 171.526505 11.0 173.024307 62.0 174.027603 13.0 189.126297 13.0 191.035004 999.0 192.0383 126.0 193.050797 34.0 209.0457 42.0 219.030396 14.0 235.024597 103.0 236.028397 29.0 237.040405 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336943 PEPMASS=484.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 310.9934 Da; putative annotation: N/A; putative formula: C13H5N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:11565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336943 SCANS=15404 54.812901 53.0 65.630997 41.0 67.372902 45.0 71.013 143.0 73.028801 77.0 78.468697 48.0 83.013199 76.0 83.0495 51.0 88.152496 55.0 90.305 47.0 93.034203 329.0 99.0084 72.0 101.024101 128.0 104.8694 56.0 109.029099 74.0 111.044998 999.0 111.556801 49.0 112.791603 49.0 113.0243 66.0 123.008499 52.0 125.0242 317.0 125.823196 54.0 126.027901 74.0 127.364098 50.0 137.024399 152.0 153.575897 50.0 155.034698 240.0 157.014008 90.0 169.014099 663.0 171.102798 79.0 173.045197 487.0 186.746399 48.0 220.3638 57.0 245.336395 53.0 251.165298 61.0 275.020599 107.0 298.984985 63.0 300.998596 394.0 305.197388 139.0 316.030396 95.0 320.68631 57.0 327.21759 154.0 329.233398 369.0 391.0289 80.0 397.206512 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336944 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.1676 Da; putative annotation: N/A; putative formula: C14H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:10179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336944 SCANS=15405 59.013199 254.0 64.022202 108.0 66.149399 111.0 66.243401 120.0 68.419899 141.0 71.013397 453.0 73.029198 236.0 75.0084 128.0 85.029198 278.0 86.173302 118.0 86.178902 117.0 90.716499 122.0 90.889297 108.0 91.9132 201.0 98.206001 109.0 101.0243 413.0 109.737602 132.0 110.765503 120.0 113.024498 406.0 118.030602 138.0 119.061096 134.0 120.343498 121.0 123.008904 209.0 125.0243 502.0 130.849594 142.0 131.035004 604.0 136.224899 125.0 153.018997 123.0 156.949707 144.0 159.029999 150.0 161.045502 481.0 161.566498 111.0 163.362595 116.0 169.014206 999.0 171.250504 118.0 173.404205 109.0 180.973007 138.0 185.562698 131.0 186.419403 139.0 217.144302 423.0 238.833099 129.0 241.035294 202.0 264.571686 139.0 265.460693 119.0 289.165497 623.0 294.548798 137.0 300.999115 370.0 303.061615 126.0 364.236511 146.0 376.547302 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336945 PEPMASS=215.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 30.0069 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:2531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336945 SCANS=15406 58.030499 16.0 59.014702 16.0 71.012199 35.0 74.024803 18.0 83.024002 28.0 112.026497 152.0 113.036697 131.0 114.058601 44.0 125.038597 195.0 138.041397 72.0 141.067307 421.0 153.0672 534.0 171.073303 107.0 185.055298 999.0 185.073196 84.0 197.055298 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336946 PEPMASS=323.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 174.0327 Da; putative annotation: N/A; putative formula: C3H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:189_p3_240min_VM_UR_Claudia_r1_DDA_NEG:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336946 SCANS=15407 85.381302 218.0 88.886497 94.0 91.274803 129.0 91.2799 93.0 91.302101 257.0 91.310997 107.0 91.334503 161.0 91.351601 91.0 91.376297 107.0 91.382797 111.0 91.413498 104.0 91.4338 87.0 120.255302 173.0 127.515198 181.0 127.558403 153.0 127.566597 100.0 127.6035 117.0 127.632797 88.0 127.644997 104.0 135.029907 679.0 143.113602 122.0 149.045395 128.0 161.026093 555.0 173.062805 97.0 175.041397 183.0 187.042099 200.0 190.4673 239.0 190.524307 105.0 190.542603 154.0 190.606796 104.0 190.624893 161.0 190.682404 99.0 190.701797 93.0 191.036804 287.0 191.073303 243.0 191.875504 148.0 199.997192 89.0 200.8927 167.0 205.051895 226.0 233.047104 999.0 239.678604 159.0 245.047806 103.0 263.01889 133.0 263.057587 911.0 283.851715 321.0 293.067108 302.0 305.068512 149.0 307.853394 100.0 314.802704 101.0 314.957611 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336947 PEPMASS=452.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of QUINIC ACID (delta mass: 261.0611 Da; putative annotation: N/A; putative formula: C9H7N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N9_neg_1:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336947 SCANS=15408 57.0336 104.0 59.012798 195.0 59.281898 96.0 62.739101 95.0 70.492599 103.0 71.032303 96.0 72.991798 229.0 78.917801 243.0 79.956299 189.0 80.915497 160.0 80.963997 185.0 83.049004 119.0 85.028397 235.0 87.007599 404.0 96.604797 97.0 96.959099 148.0 107.048401 102.0 111.044403 119.0 113.023903 125.0 116.927597 227.0 121.064796 112.0 126.904602 133.0 137.059799 112.0 145.025803 160.0 151.0746 110.0 165.091202 130.0 191.054504 999.0 198.670197 90.0 220.062698 411.0 241.084793 105.0 260.074493 118.0 279.03891 118.0 284.05719 107.0 303.157806 134.0 452.198914 114.0 452.332306 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336948 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 4.4325 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S057:scan:12149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336948 SCANS=15409 105.069099 40.0 111.043602 28.0 111.080803 28.0 113.020599 90.0 113.033203 14.0 122.0401 58.0 131.037796 45.0 134.035294 15.0 139.0746 77.0 149.057205 48.0 151.035706 32.0 175.026199 361.0 176.040298 35.0 191.056503 386.0 193.049805 279.0 194.052795 99.0 231.001694 40.0 323.148407 70.0 334.13681 48.0 367.09491 397.0 367.122406 175.0 367.150391 225.0 368.091614 187.0 368.12561 75.0 369.029999 563.0 369.074799 929.0 370.031311 349.0 370.080414 299.0 370.088593 50.0 371.038605 101.0 371.054901 25.0 371.099091 504.0 371.131104 999.0 372.051086 103.0 372.095215 101.0 372.122498 50.0 372.138214 50.0 373.109985 351.0 373.147888 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336949 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 124.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S059:scan:6060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336949 SCANS=15410 119.0504 237.0 121.027901 999.0 122.034401 421.0 137.071396 512.0 181.047394 511.0 181.061493 147.0 222.991806 975.0 260.036285 265.0 261.003906 748.0 261.04541 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336950 PEPMASS=730.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 519.3608 Da; putative annotation: N/A; putative formula: C28H49N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC11:scan:20133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336950 SCANS=15411 183.422897 105.0 195.281296 105.0 211.074295 652.0 227.198593 105.0 397.832214 116.0 398.158691 473.0 401.940796 105.0 552.341187 463.0 571.342407 116.0 594.382019 904.0 670.653687 105.0 684.42688 662.0 684.42688 726.0 684.42688 999.0 684.43103 221.0 684.435181 673.0 685.429077 568.0 685.674622 126.0 686.198914 126.0 686.423706 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336951 PEPMASS=711.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 370.1101 Da; putative annotation: N/A; putative formula: C18H18N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_21:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336951 SCANS=15412 101.025703 253.0 143.032898 242.0 143.036697 205.0 144.028595 218.0 161.0448 335.0 161.046906 258.0 161.046906 301.0 161.046906 488.0 161.048904 999.0 179.049301 342.0 179.053497 251.0 179.059906 337.0 180.058502 313.0 221.069504 280.0 221.069504 298.0 221.071899 397.0 221.071899 473.0 263.06311 342.0 263.075989 208.0 281.085602 281.0 281.085602 328.0 341.096497 212.0 341.111206 234.0 341.111206 236.0 341.111206 280.0 341.111206 363.0 341.111206 377.0 341.114197 220.0 341.114197 298.0 341.114197 480.0 342.118591 208.0 342.118591 311.0 383.121399 203.0 383.124512 291.0 384.123596 205.0 384.123596 229.0 384.123596 256.0 425.132599 208.0 426.122711 225.0 443.149597 242.0 545.172119 227.0 545.175781 215.0 545.179626 266.0 545.183289 212.0 587.163818 294.0 587.18689 218.0 587.18689 392.0 588.142212 208.0 588.165405 239.0 665.208923 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336952 PEPMASS=987.888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 126.3381 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE1-2-2:scan:3523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336952 SCANS=15413 150.662292 21.0 152.883408 52.0 152.995605 31.0 154.928101 22.0 156.679703 20.0 158.2211 23.0 161.993195 23.0 168.108704 21.0 168.318405 22.0 170.647995 19.0 171.751205 21.0 226.816498 30.0 227.983505 30.0 241.005402 20.0 241.012405 79.0 253.217697 25.0 255.233597 47.0 264.077606 19.0 281.248993 292.0 282.252106 44.0 290.096588 22.0 297.037506 31.0 298.014099 19.0 332.920807 24.0 341.241608 20.0 361.284607 20.0 417.242401 83.0 436.9823 27.0 579.294678 77.0 695.964722 40.0 744.553101 24.0 835.536072 163.0 861.55127 999.0 938.429626 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336953 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 214.0841 Da; putative annotation: N/A; putative formula: C10H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336953 SCANS=15414 59.012501 726.0 71.012497 418.0 85.028198 96.0 87.466301 79.0 87.732597 65.0 89.023102 160.0 96.776199 68.0 97.064903 75.0 101.0233 199.0 113.023102 123.0 117.524002 61.0 119.033096 90.0 137.223495 73.0 139.075195 212.0 211.242798 77.0 213.076401 235.0 218.381607 94.0 295.10321 521.0 307.9104 68.0 319.139587 999.0 363.130096 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336954 PEPMASS=900.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 721.6592 Da; putative annotation: N/A; putative formula: C46H83N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg1_BR1:scan:13829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336954 SCANS=15415 71.012299 155.0 71.202904 89.0 75.136902 20.0 76.963898 25.0 87.006798 29.0 87.2342 18.0 89.022903 447.0 94.970596 57.0 97.2668 20.0 101.022903 250.0 110.645897 20.0 113.022903 153.0 119.033699 321.0 129.463593 22.0 131.033401 39.0 143.034302 69.0 149.044403 39.0 161.044693 67.0 177.318604 21.0 179.055099 265.0 192.8013 21.0 276.402313 23.0 395.387512 42.0 450.431488 157.0 692.656128 310.0 854.70813 999.0 854.874084 43.0 855.699829 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336955 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336955 SCANS=15416 56.070801 20.0 57.033798 83.0 58.005199 105.0 59.0131 833.0 65.897301 25.0 69.033997 162.0 71.013298 282.0 72.992599 241.0 73.028999 50.0 74.402702 22.0 75.008301 42.0 83.013496 204.0 83.733498 29.0 85.028999 291.0 87.0084 262.0 92.524002 24.0 95.013603 70.0 101.024399 60.0 103.003998 38.0 113.0242 78.0 115.003601 197.0 115.039902 44.0 117.019203 82.0 127.003601 33.0 129.019104 90.0 131.034897 999.0 138.492493 23.0 156.944504 28.0 175.025406 139.0 175.061005 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336956 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336956 SCANS=15417 57.033501 146.0 59.012798 819.0 69.033501 80.0 71.012901 864.0 72.992104 237.0 73.028397 518.0 75.007896 689.0 81.0336 257.0 83.012703 293.0 85.028503 999.0 86.000099 120.0 87.007698 608.0 89.023201 215.0 95.012703 103.0 95.048698 115.0 97.028503 264.0 99.007797 307.0 99.044098 370.0 101.023804 529.0 109.028702 181.0 110.023598 106.0 111.007896 163.0 113.023598 854.0 113.131699 79.0 115.038902 155.0 124.039299 107.0 125.023804 171.0 125.060097 79.0 127.039101 275.0 129.018295 278.0 131.034897 119.0 137.023697 96.0 138.054398 141.0 139.0392 107.0 143.034103 153.0 145.049301 120.0 162.838394 247.0 163.059998 192.0 164.8349 95.0 177.075897 304.0 189.0401 235.0 190.085403 81.0 202.5056 79.0 207.050797 141.0 208.860703 79.0 221.569305 107.0 221.591507 340.0 290.944885 85.0 353.096191 554.0 353.144501 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336957 PEPMASS=386.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.182 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:5073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336957 SCANS=15418 57.171799 55.0 59.012402 337.0 62.209099 55.0 68.049202 76.0 70.555397 60.0 71.012398 237.0 73.028 74.0 81.633102 65.0 85.015297 72.0 85.028297 63.0 86.023598 93.0 89.023003 212.0 91.014999 64.0 100.038803 88.0 101.023003 144.0 103.211197 65.0 119.032898 54.0 130.049393 258.0 154.995102 56.0 179.055099 104.0 225.223007 115.0 246.344894 73.0 255.232498 127.0 279.057709 62.0 338.270996 144.0 341.108612 999.0 386.290894 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336958 PEPMASS=569.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336958 SCANS=15419 69.033897 18.0 71.013496 35.0 72.992699 12.0 81.034302 123.0 83.049896 890.0 85.029297 11.0 93.0345 95.0 101.024399 14.0 107.050499 11.0 107.194603 10.0 109.029503 160.0 111.045197 131.0 111.081497 14.0 117.034698 218.0 119.050201 207.0 121.029602 142.0 123.045403 170.0 126.576302 10.0 133.029099 39.0 135.045197 28.0 137.024307 71.0 145.029602 999.0 155.035095 307.0 161.024902 47.0 162.028702 25.0 163.027603 11.0 163.040298 168.0 199.061401 19.0 199.608704 10.0 269.082092 20.0 307.082489 421.0 368.062286 10.0 372.750885 11.0 409.236389 12.0 413.122498 22.0 423.128906 67.0 431.134796 307.0 485.103485 17.0 569.164795 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336959 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0629 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336959 SCANS=15420 50.758499 10.0 58.005299 29.0 59.0131 93.0 71.013298 128.0 72.992401 12.0 73.028801 14.0 74.990303 31.0 80.851601 12.0 82.304298 13.0 83.013496 16.0 85.029198 25.0 87.008698 93.0 89.0242 246.0 89.241898 12.0 101.0243 167.0 113.024597 94.0 119.034798 165.0 122.036697 17.0 126.324699 14.0 131.034393 15.0 136.990906 59.0 143.034805 41.0 145.029404 112.0 147.045197 47.0 149.0448 16.0 161.024597 96.0 161.045105 42.0 162.031998 124.0 165.055496 30.0 177.055603 225.0 179.055603 70.0 180.042694 104.0 195.065994 521.0 215.307495 16.0 267.085907 45.0 276.055115 24.0 319.139099 33.0 357.118408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336960 PEPMASS=411.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 232.0379 Da; putative annotation: N/A; putative formula: C5H8N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336960 SCANS=15421 57.0345 200.0 59.0135 576.0 69.0345 186.0 71.013603 202.0 72.992798 630.0 73.029198 441.0 75.008598 218.0 80.964996 147.0 83.049896 161.0 85.029198 277.0 87.0084 458.0 89.0242 999.0 97.029297 245.0 99.008698 230.0 99.045097 224.0 101.0243 233.0 109.065399 147.0 111.044701 238.0 112.039803 138.0 113.024101 265.0 116.9282 136.0 121.065804 141.0 123.044998 147.0 125.0242 185.0 125.061096 181.0 133.065796 129.0 135.081497 191.0 137.060303 182.0 146.4599 178.0 146.481293 135.0 146.491196 136.0 147.082001 143.0 149.060806 193.0 149.097504 214.0 151.076294 156.0 157.102493 139.0 159.081497 138.0 161.097305 189.0 163.076004 143.0 165.055298 141.0 165.092499 192.0 175.112701 478.0 177.091095 183.0 179.056396 230.0 191.108002 171.0 193.124298 141.0 201.091995 242.0 205.0867 161.0 219.102905 267.0 219.139206 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336961 PEPMASS=599.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 420.1412 Da; putative annotation: N/A; putative formula: C15H25N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098469_n:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336961 SCANS=15422 50.373501 149.0 52.066898 177.0 58.596298 161.0 59.012299 776.0 63.0331 162.0 71.012299 611.0 74.012802 176.0 79.380203 163.0 83.012199 252.0 89.023102 999.0 91.829697 204.0 93.086502 181.0 101.023102 353.0 119.033699 283.0 128.182098 185.0 130.045395 163.0 142.182404 172.0 165.054703 352.0 168.5224 184.0 179.054901 295.0 186.701401 227.0 269.015594 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336962 PEPMASS=499.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 336.1424 Da; putative annotation: N/A; putative formula: C17H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336962 SCANS=15423 53.7299 88.0 55.017502 93.0 57.719299 102.0 59.012299 300.0 60.946098 84.0 71.012299 442.0 73.027901 228.0 83.012199 323.0 85.028099 209.0 87.043602 174.0 89.023003 261.0 95.012199 102.0 101.022797 403.0 113.023102 535.0 117.054298 999.0 125.023201 173.0 126.068199 93.0 143.033401 118.0 145.0495 797.0 157.049194 148.0 159.065308 297.0 207.175293 128.0 219.086807 674.0 221.067001 241.0 267.942688 96.0 279.108887 363.0 316.437714 97.0 367.106415 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336963 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 324.194 Da; putative annotation: N/A; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097016_n:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336963 SCANS=15424 56.605099 166.0 59.012199 744.0 71.012199 655.0 73.028099 367.0 77.153099 173.0 82.764999 164.0 85.028099 388.0 86.367401 171.0 89.022797 466.0 93.838303 182.0 101.022903 463.0 137.024002 221.0 153.054993 328.0 158.295593 243.0 161.044403 325.0 174.955093 202.0 187.096695 332.0 197.044403 999.0 309.07019 256.0 344.292603 221.0 503.252686 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336964 PEPMASS=601.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 422.0977 Da; putative annotation: N/A; putative formula: C27H18O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336964 SCANS=15425 59.013199 90.0 69.033897 50.0 71.013298 160.0 80.312599 16.0 85.619301 20.0 89.019096 28.0 89.0242 338.0 101.024399 275.0 108.713402 15.0 113.024498 93.0 119.034798 162.0 120.665604 15.0 121.029503 31.0 143.034607 29.0 153.092102 37.0 154.802902 18.0 161.045303 52.0 179.056305 253.0 179.071106 33.0 189.909302 18.0 197.082108 73.0 215.329803 15.0 223.061295 195.0 228.9823 17.0 313.746399 18.0 403.124603 999.0 445.135986 27.0 475.143799 23.0 565.177979 79.0 601.153625 778.0 601.248779 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336965 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 162.0303 Da; putative annotation: Caffeic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336965 SCANS=15426 71.013802 55.0 73.029404 298.0 73.031898 14.0 73.032997 10.0 85.029404 13.0 89.024399 53.0 97.065903 13.0 99.045097 24.0 101.024399 35.0 107.050201 10.0 109.066002 13.0 113.024498 32.0 119.035004 25.0 121.029602 39.0 134.037399 29.0 135.045197 917.0 135.051193 19.0 135.054398 20.0 137.024399 25.0 145.029602 21.0 161.0457 10.0 165.128601 96.0 179.035004 682.0 179.044205 12.0 179.054398 16.0 202.078796 48.0 202.095703 11.0 203.144104 12.0 209.118393 167.0 221.1548 99.0 239.165298 27.0 265.144592 124.0 283.15509 999.0 283.171814 13.0 283.183594 13.0 307.155487 12.0 325.16571 30.0 445.114105 161.0 445.207886 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336966 PEPMASS=211.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl vanillate (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336966 SCANS=15427 54.915199 22.0 62.3181 20.0 69.602699 43.0 69.606903 108.0 83.048798 34.0 87.653 22.0 96.774803 21.0 96.780403 54.0 96.958702 62.0 108.020599 27.0 109.027702 37.0 122.035797 81.0 123.006798 45.0 123.043602 543.0 124.014702 37.0 126.456299 22.0 137.022797 27.0 138.030701 120.0 146.127502 23.0 151.002304 47.0 165.6651 22.0 166.025803 999.0 167.033707 121.0 178.996994 98.0 181.0495 559.0 196.036804 192.0 211.023804 89.0 211.060898 234.0 211.133102 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336967 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 98.0381 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336967 SCANS=15428 59.012901 606.0 60.731701 211.0 71.012703 493.0 73.028503 411.0 75.007896 319.0 78.957497 180.0 84.044296 202.0 89.023499 999.0 92.6483 181.0 97.028297 241.0 99.007599 222.0 101.023697 319.0 110.456802 169.0 113.023697 362.0 119.033997 315.0 127.0495 198.0 128.034393 730.0 130.997406 326.0 131.0336 382.0 132.145905 194.0 138.0914 366.0 139.094604 426.0 141.018097 249.0 151.094696 188.0 156.102402 636.0 157.106003 477.0 198.076797 942.0 200.093506 207.0 201.0952 289.0 220.799698 462.0 261.119293 235.0 263.078308 249.0 268.685608 209.0 362.224487 203.0 441.125488 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336968 PEPMASS=549.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 370.1987 Da; putative annotation: N/A; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:10051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336968 SCANS=15429 59.013199 503.0 61.987701 183.0 63.555199 116.0 71.013199 793.0 73.0289 261.0 83.049599 128.0 85.028999 166.0 86.114899 134.0 87.008301 147.0 89.024002 403.0 99.008499 158.0 101.024002 999.0 113.024498 365.0 115.387703 124.0 123.0812 145.0 130.172501 136.0 131.035004 191.0 133.167801 116.0 147.100601 122.0 159.0298 173.0 161.045395 685.0 164.136093 171.0 169.014496 211.0 189.092697 198.0 193.628799 124.0 208.017395 124.0 229.065704 126.0 260.381104 124.0 273.908508 116.0 322.11731 164.0 371.207306 926.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336969 PEPMASS=1193.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 666.1944 Da; putative annotation: N/A; putative formula: C47H26N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run847:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336969 SCANS=15430 109.029602 124.0 111.045197 176.0 121.029602 549.0 123.045197 125.0 137.024506 208.0 155.035095 174.0 202.078796 172.0 202.0961 13.0 202.101105 19.0 205.086807 11.0 213.055801 58.0 231.066406 22.0 387.10849 11.0 389.123901 41.0 403.104492 10.0 405.118988 77.0 423.129608 62.0 509.145203 128.0 527.155579 455.0 543.150696 85.0 553.134827 13.0 561.161072 121.0 621.19751 196.0 631.180725 17.0 665.186707 999.0 769.213379 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336970 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 61.0467 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B2:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336970 SCANS=15431 51.086498 183.0 56.500301 177.0 59.013199 691.0 71.013199 393.0 78.046303 212.0 89.0242 999.0 94.882401 287.0 96.150002 223.0 101.0243 259.0 113.024597 330.0 119.035599 243.0 154.575607 244.0 165.193298 206.0 176.905396 267.0 182.533905 270.0 263.3367 233.0 536.992126 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336971 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 168.0425 Da; putative annotation: N/A; putative formula: C8H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336971 SCANS=15432 58.306801 87.0 59.012901 480.0 62.392502 83.0 67.797699 80.0 71.013 209.0 72.992302 100.0 73.028702 81.0 74.023804 164.0 75.0075 103.0 76.246902 80.0 85.027901 161.0 87.0075 109.0 88.039299 306.0 89.0233 196.0 94.029099 156.0 97.402802 78.0 99.007698 191.0 111.0625 75.0 116.070297 105.0 128.034195 229.0 129.018402 378.0 130.086395 240.0 130.656998 86.0 146.046005 95.0 165.055405 131.0 167.034195 999.0 177.040207 542.0 192.327805 90.0 195.050903 229.0 209.046005 118.0 228.171005 105.0 243.098999 205.0 255.135193 145.0 257.11441 286.0 269.066498 111.0 301.768799 102.0 327.190796 97.0 344.178711 121.0 345.080597 265.0 345.1203 158.0 345.160004 164.0 345.190796 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336972 PEPMASS=343.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 130.9624 Da; putative annotation: N/A; putative formula: H-2N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_27:scan:3910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336972 SCANS=15433 183.994507 515.0 200.9767 515.0 213.028305 330.0 213.033005 987.0 227.983704 675.0 227.986099 620.0 227.988495 385.0 228.629501 160.0 256.002899 888.0 256.005493 456.0 256.01059 533.0 256.018188 567.0 256.018188 999.0 256.906311 142.0 257.803589 225.0 258.035797 160.0 300.013092 355.0 301.002014 355.0 301.266693 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336973 PEPMASS=506.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 327.0274 Da; putative annotation: N/A; putative formula: C10H9N5O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336973 SCANS=15434 56.218102 60.0 59.014 149.0 63.962601 153.0 71.013901 257.0 71.911301 64.0 76.970398 137.0 79.957298 109.0 89.024498 138.0 100.040497 101.0 101.024597 235.0 113.024696 83.0 119.0355 85.0 136.367493 62.0 161.046005 210.0 164.038605 999.0 165.999405 67.0 179.050705 91.0 216.676498 97.0 221.046799 200.0 227.531403 60.0 304.818787 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336974 PEPMASS=277.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 115.129 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336974 SCANS=15435 79.954002 378.0 80.961197 17.0 119.047897 10.0 134.054306 14.0 147.032898 81.0 160.039993 38.0 162.053497 999.0 182.019302 10.0 197.073395 10.0 242.011505 11.0 277.181396 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336975 PEPMASS=433.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 224.1633 Da; putative annotation: N/A; putative formula: C11H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:22_b1t2_Nrp:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336975 SCANS=15436 61.746498 30.0 89.516403 24.0 92.049698 58.0 106.058098 25.0 106.0653 105.0 108.045097 29.0 116.0495 45.0 118.065201 235.0 130.065399 32.0 131.081802 85.0 134.060394 205.0 146.059998 156.0 148.076202 377.0 165.102707 104.0 167.082108 55.0 173.104401 54.0 182.096802 27.0 209.093094 999.0 240.171097 38.0 389.255402 89.0 391.23761 38.0 433.259705 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336976 PEPMASS=427.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:9831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336976 SCANS=15437 50.998699 21.0 57.034 55.0 59.013302 103.0 61.107101 22.0 74.616402 22.0 82.689903 22.0 83.050003 579.0 84.053299 25.0 85.692299 21.0 87.008499 30.0 89.024101 53.0 89.966499 25.0 91.618301 24.0 91.913399 28.0 93.0345 213.0 95.050003 30.0 101.0243 52.0 102.215401 25.0 109.029602 159.0 112.198601 25.0 119.7696 21.0 121.029602 158.0 121.357399 23.0 137.024506 999.0 142.287094 24.0 147.045105 46.0 148.182297 21.0 154.353104 21.0 161.559402 22.0 163.025406 26.0 171.761795 21.0 199.133606 41.0 205.087097 233.0 205.123505 41.0 206.090103 25.0 223.134293 73.0 227.068893 216.0 228.072098 35.0 233.024002 24.0 237.113205 164.0 238.117203 40.0 240.066299 30.0 259.095215 670.0 260.098511 88.0 267.123505 28.0 359.150208 329.0 360.153809 110.0 381.132294 626.0 382.136108 149.0 424.960388 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336977 PEPMASS=482.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 252.0516 Da; putative annotation: N/A; putative formula: C9H20P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_55NEG:scan:5237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336977 SCANS=15438 79.957497 93.0 149.097595 238.0 150.100998 196.0 229.054901 999.0 230.058304 918.0 482.0625 13.0 482.102386 239.0 482.249786 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336978 PEPMASS=873.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Verbascose (delta mass: 46.0045 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_14:scan:6253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336978 SCANS=15439 71.012703 189.0 73.028397 26.0 85.028397 27.0 87.007599 112.0 89.0233 456.0 91.916397 27.0 91.923798 16.0 95.012802 11.0 97.028397 13.0 101.0233 383.0 113.0233 174.0 119.033897 134.0 125.0233 79.0 131.033905 45.0 141.018204 10.0 143.033905 159.0 149.044205 30.0 161.044601 148.0 179.055099 654.0 180.057999 15.0 203.055405 47.0 206.807297 10.0 221.065796 209.0 263.076294 17.0 281.087799 29.0 323.097504 27.0 341.108185 191.0 342.113312 10.0 365.108307 134.0 366.110504 10.0 383.118713 642.0 384.122314 44.0 443.139496 114.0 485.150391 51.0 503.161011 90.0 545.171509 731.0 546.174683 73.0 587.177429 19.0 605.191589 20.0 647.204529 27.0 827.267029 999.0 828.27002 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336979 PEPMASS=591.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 430.1689 Da; putative annotation: N/A; putative formula: C22H22N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336979 SCANS=15440 55.017601 194.0 55.041199 70.0 58.004799 81.0 59.012501 192.0 69.801201 84.0 71.012398 725.0 73.028 620.0 83.012398 522.0 85.028198 254.0 88.412903 67.0 95.012604 119.0 97.028297 351.0 97.7183 79.0 99.007599 276.0 101.0233 999.0 104.546402 81.0 109.028 78.0 113.023399 425.0 115.039101 342.0 120.792603 71.0 125.023003 328.0 139.038696 90.0 143.034393 220.0 161.044495 788.0 165.197006 83.0 175.060394 658.0 235.082596 300.0 253.129395 90.0 291.108795 360.0 355.125092 149.0 369.141113 415.0 383.155609 312.0 393.286194 92.0 440.910004 77.0 453.164001 92.0 467.175812 356.0 545.20929 287.0 591.214294 875.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336980 PEPMASS=617.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 466.17 Da; putative annotation: N/A; putative formula: C20H26N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_2:scan:548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336980 SCANS=15441 53.795101 109.0 54.3167 114.0 59.012699 417.0 62.5602 114.0 71.012703 639.0 73.028503 293.0 83.012802 182.0 83.049004 192.0 85.028397 520.0 97.028503 155.0 99.044098 186.0 101.023499 999.0 103.039001 145.0 109.028503 357.0 113.023399 187.0 115.038803 163.0 119.033096 137.0 127.0392 953.0 131.034195 124.0 133.049606 344.0 145.050003 686.0 157.049301 251.0 220.623398 384.0 245.038803 109.0 264.178589 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336981 PEPMASS=386.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 44.9486 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ1-ESIneg_01_30823:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336981 SCANS=15442 71.013199 259.0 71.108597 51.0 71.355797 42.0 74.9897 661.0 76.276802 44.0 79.9561 138.0 85.029404 59.0 85.575104 105.0 89.024696 663.0 89.427902 89.0 95.0131 89.0 95.952904 97.0 96.258904 91.0 96.960098 999.0 96.985199 44.0 97.184601 117.0 101.023697 127.0 113.025803 259.0 113.347702 73.0 119.036003 198.0 128.631393 59.0 131.036697 138.0 149.046997 77.0 150.925797 97.0 161.033295 97.0 162.712799 59.0 163.900894 91.0 179.054794 93.0 195.598206 51.0 195.806702 77.0 259.013 131.0 259.033508 53.0 259.1427 44.0 271.059296 103.0 332.008301 63.0 341.108612 350.0 341.270813 44.0 342.112 65.0 386.06189 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336982 PEPMASS=450.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 181.0375 Da; putative annotation: N/A; putative formula: C8H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:4867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336982 SCANS=15443 59.012299 145.0 69.032997 43.0 71.012398 94.0 74.023003 27.0 75.007103 71.0 78.957603 20.0 84.043999 51.0 85.028 185.0 87.007004 34.0 89.022903 42.0 93.032898 137.0 95.012299 76.0 97.027702 61.0 99.007301 94.0 101.022697 34.0 102.945503 44.0 113.022697 532.0 115.0019 23.0 116.0158 36.0 117.017502 41.0 119.033501 26.0 125.022598 999.0 128.023499 20.0 128.033401 147.0 129.017303 24.0 134.045807 24.0 140.999695 46.0 158.080093 87.0 159.0103 574.0 161.043701 56.0 162.021393 229.0 172.990097 113.0 175.023102 128.0 190.053497 24.0 208.987 31.0 214.001205 22.0 217.0009 21.0 221.559402 30.0 221.581802 21.0 252.977707 106.0 253.980896 25.0 269.064911 473.0 287.076202 53.0 303.898804 26.0 321.062897 331.0 325.966614 21.0 367.972504 52.0 368.140594 22.0 369.015594 22.0 450.099304 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336983 PEPMASS=378.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 35.0406 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:6845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336983 SCANS=15444 59.012402 100.0 70.702301 35.0 72.899597 33.0 74.0233 199.0 78.957497 55.0 96.0075 312.0 98.023003 316.0 113.033997 113.0 116.033699 152.0 116.07 215.0 116.970596 70.0 124.005501 67.0 124.074799 99.0 130.085693 128.0 136.038101 48.0 155.015503 106.0 164.070404 73.0 174.022003 51.0 186.122803 71.0 197.007004 35.0 198.111801 51.0 202.121307 156.0 214.106094 293.0 214.894699 100.0 233.978607 57.0 245.128403 84.0 246.112305 302.0 255.147598 56.0 263.137695 41.0 275.900208 48.0 296.110901 118.0 296.8974 35.0 343.127686 999.0 360.154694 381.0 378.027191 59.0 378.148193 177.0 378.205688 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336984 PEPMASS=431.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 131.0759 Da; putative annotation: N/A; putative formula: C6H13NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336984 SCANS=15445 59.012299 19.0 71.012199 14.0 74.005402 107.0 76.001099 44.0 78.957497 168.0 84.0438 33.0 86.0233 54.0 88.986397 23.0 96.967903 999.0 98.023102 15.0 100.038597 37.0 105.017799 60.0 112.002098 43.0 112.0392 13.0 114.017799 20.0 120.010498 12.0 124.0056 170.0 124.989098 12.0 126.017998 16.0 128.033203 24.0 132.010605 11.0 138.978607 40.0 144.028198 25.0 145.012299 27.0 145.059998 24.0 150.020905 11.0 151.982498 67.0 153.978195 73.0 154.012894 45.0 156.028702 22.0 168.9897 10.0 171.004196 22.0 178.016296 19.0 180.012405 12.0 194.011902 16.0 198.999496 263.0 210.998993 14.0 216.049896 29.0 232.046799 10.0 252.052902 14.0 259.020905 75.0 282.036285 53.0 300.046997 428.0 301.052185 11.0 333.021606 14.0 333.118103 85.0 413.027191 21.0 431.091309 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336985 PEPMASS=529.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 246.0057 Da; putative annotation: N/A; putative formula: C5H12O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:6157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336985 SCANS=15446 57.033001 16.0 59.012402 182.0 71.012398 24.0 72.991699 13.0 75.007202 73.0 78.957397 21.0 83.293999 13.0 85.027802 188.0 87.007004 27.0 89.022797 28.0 95.012001 92.0 99.007202 83.0 103.0019 45.0 107.048401 102.0 113.022697 636.0 115.001198 16.0 117.017601 38.0 118.967903 81.0 129.017303 33.0 141.014694 63.0 152.993698 15.0 157.012802 17.0 175.023102 155.0 200.951508 17.0 201.023193 98.0 217.005707 15.0 265.070892 19.0 282.952789 22.0 283.080109 999.0 284.082397 30.0 365.081787 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336986 PEPMASS=1063.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 464.0966 Da; putative annotation: N/A; putative formula: C32H17O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336986 SCANS=15447 125.0233 38.0 151.002808 29.0 169.013107 189.0 173.540695 179.0 211.023804 20.0 241.0345 29.0 255.030899 16.0 284.031403 100.0 285.03891 105.0 300.02771 11.0 301.035797 15.0 313.055298 161.0 314.059601 12.0 447.09201 37.0 463.089386 22.0 599.103821 999.0 600.1073 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336987 PEPMASS=987.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 352.0413 Da; putative annotation: N/A; putative formula: C12H12N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_GA11_01_3302:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336987 SCANS=15448 124.016098 103.0 125.024803 161.0 134.059296 141.0 136.987305 63.0 149.023605 309.0 151.001999 80.0 155.030594 55.0 162.038193 75.0 163.037201 83.0 166.998306 101.0 169.013702 927.0 175.043396 88.0 178.067398 63.0 187.037399 51.0 189.016602 78.0 193.011703 291.0 193.063293 95.0 194.015503 80.0 203.032898 136.0 205.008804 106.0 205.055893 70.0 211.022995 140.0 231.032501 677.0 235.028305 57.0 247.027206 93.0 247.095901 54.0 263.052399 160.0 269.078888 59.0 271.037811 89.0 275.014709 90.0 277.035797 56.0 295.04541 72.0 301.00351 107.0 307.046814 109.0 313.060089 296.0 325.051697 74.0 331.066711 165.0 351.034698 901.0 369.031311 122.0 421.078888 69.0 465.071106 588.0 483.089508 295.0 617.12677 70.0 635.083618 999.0 636.101379 215.0 665.099182 75.0 817.103577 145.0 835.119019 84.0 985.092102 70.0 987.123474 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336988 PEPMASS=279.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 86.0376 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336988 SCANS=15449 50.3214 180.0 59.012501 887.0 69.078598 232.0 71.012497 488.0 72.211899 232.0 72.991699 925.0 75.007301 502.0 84.253502 246.0 85.028297 669.0 87.007698 319.0 89.023499 300.0 101.023201 396.0 103.002296 545.0 113.0233 875.0 146.617798 250.0 147.307205 227.0 147.838394 233.0 193.034607 330.0 199.060196 342.0 211.598404 273.0 279.072815 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336989 PEPMASS=564.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 415.1267 Da; putative annotation: N/A; putative formula: C21H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B2:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336989 SCANS=15450 53.4524 94.0 59.0131 569.0 66.997002 123.0 71.013298 575.0 76.271698 120.0 83.361198 154.0 85.0289 133.0 89.024101 999.0 101.960999 126.0 120.003098 122.0 121.0299 326.0 125.024399 357.0 131.0345 227.0 137.024796 885.0 149.045593 215.0 162.908493 160.0 227.071701 533.0 228.591995 142.0 293.088196 225.0 312.036194 173.0 315.980804 138.0 534.237488 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336990 PEPMASS=361.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 180.0793 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m34:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336990 SCANS=15451 59.008701 231.0 73.024399 30.0 79.953102 322.0 80.961403 238.0 83.046402 41.0 95.048698 29.0 96.959198 40.0 101.023598 86.0 106.980103 59.0 109.028503 105.0 109.065002 66.0 111.044098 29.0 119.049301 60.0 121.028702 89.0 124.006599 478.0 124.015503 31.0 125.059799 56.0 135.030701 59.0 135.044296 90.0 137.059998 356.0 138.063202 31.0 145.013397 97.0 151.025406 27.0 155.010605 55.0 162.022202 27.0 171.005997 30.0 171.102203 50.0 175.017105 53.0 181.050095 999.0 182.053497 91.0 183.029205 27.0 193.009003 33.0 195.024002 27.0 195.065796 66.0 197.117493 30.0 199.0009 47.0 201.112701 43.0 207.065796 39.0 211.059494 32.0 219.007401 43.0 239.012695 32.0 255.196899 39.0 263.092499 57.0 278.115601 34.0 342.138214 33.0 359.208099 77.0 360.1492 273.0 361.134186 69.0 361.17981 36.0 361.223785 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336991 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.9752 Da; putative annotation: N/A; putative formula: C10H22OP2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336991 SCANS=15452 59.012501 487.0 71.012497 408.0 72.991699 360.0 75.007301 283.0 79.955803 257.0 80.963699 105.0 85.027901 703.0 87.007301 184.0 89.023102 112.0 91.793701 99.0 93.033302 134.0 95.012398 204.0 96.958702 238.0 97.028397 91.0 99.007401 248.0 103.002502 128.0 112.984497 107.0 113.023003 999.0 114.037003 96.0 117.017998 94.0 118.964897 275.0 124.006203 114.0 133.013306 91.0 133.028198 85.0 137.023499 248.0 146.960007 277.0 147.031403 93.0 148.956497 100.0 151.038605 157.0 158.9505 129.0 163.038895 426.0 164.926697 206.0 166.098099 87.0 172.975906 116.0 174.955505 561.0 175.024399 216.0 193.033905 113.0 195.064896 215.0 216.966202 145.0 227.983307 114.0 245.048096 108.0 300.123993 103.0 303.087891 159.0 304.9151 157.0 329.1008 366.0 330.107605 93.0 384.156097 98.0 431.134094 99.0 493.110291 101.0 505.134613 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336992 PEPMASS=639.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 478.3486 Da; putative annotation: N/A; putative formula: C29H50O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-02:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336992 SCANS=15453 50.653999 74.0 51.917099 65.0 53.1143 62.0 54.432098 68.0 59.013199 618.0 60.1619 70.0 64.8871 69.0 65.677902 74.0 71.013397 454.0 73.029099 361.0 78.013298 64.0 83.013496 138.0 85.029297 336.0 87.008499 112.0 88.848 83.0 89.0242 245.0 90.536697 82.0 91.039902 999.0 91.913101 192.0 95.014099 75.0 97.029602 89.0 101.0243 832.0 112.985901 186.0 113.024498 433.0 125.024597 156.0 161.045807 349.0 164.929504 188.0 165.004303 81.0 171.102707 144.0 174.549194 86.0 201.113602 90.0 209.955597 83.0 235.082199 96.0 250.963196 96.0 404.839111 78.0 464.008087 85.0 467.783691 93.0 550.054626 94.0 568.09082 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336993 PEPMASS=361.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 17.9658 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336993 SCANS=15454 52.886101 156.0 57.685398 141.0 59.013901 891.0 63.427502 162.0 71.013802 683.0 75.008698 281.0 81.952301 158.0 85.029503 340.0 86.476799 156.0 89.024498 601.0 91.459297 456.0 91.464302 199.0 96.045097 167.0 96.960098 757.0 101.024498 436.0 119.035103 252.0 131.375793 160.0 139.556 174.0 186.242203 250.0 195.052307 356.0 287.684296 202.0 325.115204 999.0 345.399506 222.0 361.092285 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336994 PEPMASS=521.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 178.0982 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336994 SCANS=15455 58.991402 100.0 59.013901 635.0 60.987099 206.0 68.992104 52.0 68.995796 799.0 69.034599 32.0 70.899803 25.0 71.010498 35.0 71.013901 412.0 71.742599 26.0 73.029297 98.0 73.065498 24.0 78.958603 42.0 85.029503 130.0 89.024498 243.0 91.459999 65.0 101.024399 251.0 101.3358 33.0 103.040398 28.0 109.029701 40.0 112.985603 999.0 113.024498 91.0 119.035202 87.0 143.034805 58.0 147.490707 28.0 149.962601 28.0 150.267899 29.0 152.977997 209.0 154.973907 658.0 154.985306 52.0 161.0457 62.0 163.061401 245.0 166.187195 38.0 167.108093 310.0 179.056503 118.0 191.107803 68.0 248.960602 208.0 325.11441 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336995 PEPMASS=782.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 603.5939 Da; putative annotation: N/A; putative formula: C36H73N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC30:scan:4830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336995 SCANS=15456 58.498001 40.0 59.012299 627.0 60.794498 46.0 68.994202 215.0 71.0121 402.0 71.9496 41.0 75.351997 51.0 77.9506 55.0 85.027802 48.0 89.022797 633.0 91.906097 571.0 96.750397 49.0 101.022903 463.0 101.519501 56.0 112.9841 260.0 113.022301 167.0 119.033501 220.0 141.657898 59.0 145.007507 61.0 162.891907 66.0 233.695496 53.0 237.223404 104.0 272.028503 64.0 279.231903 84.0 338.341309 83.0 364.359192 415.0 620.60199 265.0 782.653687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336996 PEPMASS=351.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 43.9885 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d14:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336996 SCANS=15457 119.049599 134.0 121.064697 57.0 187.037201 805.0 213.052704 33.0 225.090393 27.0 245.171906 23.0 261.090088 194.0 263.105988 246.0 283.156403 36.0 289.084412 46.0 305.079315 36.0 307.09549 307.0 323.113708 23.0 351.085388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336997 PEPMASS=374.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 213.1734 Da; putative annotation: N/A; putative formula: C12H23NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:73:scan:3466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336997 SCANS=15458 71.014 311.0 72.993401 127.0 73.0298 141.0 76.046097 26.0 81.550903 28.0 83.014397 55.0 85.030197 232.0 87.0093 42.0 89.0252 180.0 99.009697 33.0 101.025398 597.0 113.025902 161.0 172.628693 32.0 204.272797 32.0 212.164993 234.0 217.3965 31.0 246.442093 34.0 356.207794 128.0 374.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336998 PEPMASS=185.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336998 SCANS=15459 55.0196 126.0 59.014099 130.0 71.016899 238.0 83.0131 154.0 85.030098 208.0 87.041901 158.0 97.065002 111.0 99.011299 112.0 99.0494 225.0 111.007004 179.0 113.0224 300.0 123.0495 313.0 125.0252 853.0 143.037994 203.0 167.033997 219.0 185.046799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017336999 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALATE (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G10_253:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017336999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017336999 SCANS=15460 59.0131 57.0 71.0131 999.0 72.992401 142.0 77.604797 11.0 87.008598 22.0 89.023697 23.0 89.315903 10.0 89.7528 12.0 91.039597 171.0 91.044701 18.0 111.347702 12.0 115.003502 307.0 116.263901 16.0 122.782501 14.0 135.917099 13.0 142.535294 14.0 169.645004 13.0 189.040298 210.0 207.051498 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337000 PEPMASS=151.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 18.0101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-rhizo-S1_Run695:scan:5612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337000 SCANS=15461 59.013199 66.0 71.013397 230.0 72.992599 10.0 73.028999 21.0 74.628799 10.0 83.013603 15.0 85.029297 37.0 87.008698 22.0 87.0401 12.0 89.0242 190.0 89.042702 14.0 101.024399 203.0 106.063004 772.0 106.069504 498.0 107.066498 999.0 113.023903 14.0 119.035103 32.0 123.045303 26.0 131.034805 14.0 133.044403 447.0 133.053299 117.0 134.049194 417.0 134.065094 10.0 136.016403 11.0 151.038605 17.0 151.0569 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337001 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 77.9916 Da; putative annotation: N/A; putative formula: C5H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37a_NEG:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337001 SCANS=15462 59.012901 43.0 65.997398 43.0 72.991997 33.0 78.917801 29.0 79.956398 100.0 80.915802 45.0 80.964104 162.0 85.028297 24.0 87.007698 34.0 95.048897 26.0 96.958603 30.0 109.028702 171.0 110.024101 23.0 123.067703 26.0 125.0233 36.0 135.007599 23.0 136.076004 42.0 146.023605 28.0 155.009094 32.0 162.018707 79.0 175.026794 79.0 189.0298 51.0 191.034607 37.0 205.025497 197.0 214.088303 26.0 216.104797 22.0 220.098694 26.0 223.035599 104.0 223.060806 59.0 225.173492 23.0 239.045502 30.0 240.054993 23.0 256.05011 27.0 258.078705 39.0 258.154114 31.0 268.08429 38.0 269.093506 73.0 283.060486 30.0 285.089203 96.0 300.063385 36.0 302.1073 26.0 302.144287 42.0 304.094299 24.0 311.091614 81.0 312.099213 999.0 314.105408 86.0 328.092102 33.0 346.102814 946.0 390.091095 99.0 390.131012 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337002 PEPMASS=737.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 396.1228 Da; putative annotation: N/A; putative formula: C16H16N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337002 SCANS=15463 73.031898 35.0 101.026703 107.0 113.0224 52.0 143.039703 137.0 161.045807 156.0 179.056503 274.0 221.070297 243.0 323.094604 250.0 342.112701 121.0 383.115509 256.0 443.141113 103.0 485.146088 108.0 486.1604 36.0 503.153687 220.0 545.171204 229.0 596.196716 519.0 596.68158 200.0 605.19928 80.0 617.690674 122.0 639.322021 41.0 677.214478 383.0 707.230713 130.0 737.241028 999.0 737.308716 755.0 737.365173 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337003 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 180.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S059:scan:17652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337003 SCANS=15464 101.025497 29.0 103.005302 35.0 113.024902 102.0 119.046898 32.0 131.036606 49.0 157.013306 44.0 167.143707 38.0 175.0233 99.0 193.035599 999.0 194.040604 59.0 195.044907 25.0 195.063904 25.0 199.132996 24.0 203.080902 25.0 211.1371 109.0 229.141907 122.0 230.147797 35.0 283.116486 68.0 328.251587 21.0 337.156097 32.0 367.165985 44.0 368.051086 45.0 368.117401 100.0 368.151489 56.0 368.209686 33.0 369.072296 33.0 369.142395 17.0 369.161194 150.0 369.226013 55.0 370.067108 67.0 370.138397 112.0 370.181885 22.0 371.074097 122.0 371.09491 17.0 371.118195 89.0 371.21579 101.0 372.07489 34.0 372.099487 78.0 372.146301 45.0 372.173004 34.0 372.224792 34.0 373.075714 67.0 373.125092 45.0 373.144806 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337004 PEPMASS=551.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 374.2671 Da; putative annotation: N/A; putative formula: C20H38O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:589_1mgmL_neg:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337004 SCANS=15465 57.931702 107.0 61.738602 124.0 67.932198 114.0 70.066399 112.0 71.012703 197.0 72.446198 108.0 73.028603 649.0 75.007698 553.0 81.767303 121.0 83.740997 114.0 87.0075 166.0 99.007599 290.0 110.779099 120.0 129.018402 596.0 168.345795 127.0 177.039597 999.0 222.239197 285.0 303.156006 136.0 334.627899 146.0 373.256805 280.0 551.309387 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337005 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 42.1412 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085584:Tafesse_Huh7_Untreated_3_Neg_19Jul19_Lola-WCSH417820:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337005 SCANS=15466 81.9813 82.0 129.088303 108.0 145.029694 90.0 165.929092 100.0 167.046707 999.0 170.147598 86.0 183.171204 708.0 184.905807 519.0 199.197906 320.0 209.124802 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337006 PEPMASS=1003.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 142.3541 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:HY2-2-3:scan:4945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337006 SCANS=15467 139.769608 37.0 146.982803 42.0 152.996094 39.0 168.028 49.0 175.915894 36.0 195.252197 39.0 231.275406 39.0 241.011398 83.0 244.734406 34.0 252.726395 37.0 253.217697 52.0 259.02359 33.0 261.111694 35.0 262.106506 35.0 276.646698 37.0 281.248993 318.0 282.252106 77.0 283.265411 44.0 287.219208 36.0 311.687195 36.0 352.791412 44.0 389.684387 46.0 417.242401 105.0 500.885803 39.0 544.424683 36.0 579.294678 64.0 686.550598 42.0 743.539978 63.0 799.668274 50.0 835.535889 123.0 861.551819 999.0 899.297913 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337007 PEPMASS=431.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 294.0426 Da; putative annotation: N/A; putative formula: C11H10N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337007 SCANS=15468 44.9268 30.0 51.166199 29.0 61.348301 34.0 68.306503 30.0 71.437202 41.0 76.463402 34.0 79.753799 30.0 87.398201 31.0 91.854103 29.0 93.033501 29.0 101.028297 91.0 101.698097 35.0 106.047096 38.0 112.169098 34.0 113.023499 156.0 116.945801 32.0 119.052101 347.0 120.046402 41.0 121.029503 999.0 122.036499 304.0 123.034203 51.0 128.304092 32.0 132.263107 32.0 134.039093 27.0 134.273605 30.0 135.047302 116.0 137.061401 289.0 138.071396 30.0 147.045197 379.0 150.031494 52.0 163.042099 33.0 164.963898 30.0 165.056503 265.0 165.320694 37.0 166.087097 29.0 171.033905 30.0 175.037201 26.0 186.086807 27.0 192.0802 27.0 207.063004 149.0 207.685898 30.0 209.037399 50.0 224.076508 35.0 230.174393 34.0 242.062897 27.0 250.073807 30.0 251.055298 232.0 252.062698 52.0 286.189514 38.0 316.103088 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337008 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081287:Ecoli_J96_Mixed1_Top5:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337008 SCANS=15469 57.0341 35.0 59.013302 330.0 64.007301 17.0 69.034302 45.0 71.013496 90.0 74.486099 14.0 85.029404 29.0 87.008598 999.0 97.0298 18.0 111.877701 19.0 115.385498 17.0 125.023598 16.0 136.048004 17.0 141.0186 22.0 148.384796 18.0 152.621902 19.0 159.0298 22.0 162.738693 16.0 163.186493 20.0 165.701202 20.0 188.397293 19.0 191.907303 17.0 201.416595 19.0 219.175293 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337009 PEPMASS=623.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 120.0428 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:45:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337009 SCANS=15470 70.325203 26.0 71.013901 521.0 73.0298 230.0 79.433601 34.0 80.927803 31.0 81.181396 34.0 82.7789 34.0 83.014397 151.0 86.838799 30.0 87.009102 43.0 89.025002 424.0 95.015198 41.0 97.030197 291.0 101.025299 811.0 103.941704 36.0 113.025803 339.0 115.0411 36.0 119.035599 943.0 131.035202 38.0 132.673798 32.0 143.034607 133.0 161.044495 999.0 179.054199 451.0 187.284195 35.0 187.993805 42.0 221.065704 403.0 263.078003 62.0 281.088196 136.0 341.107697 70.0 381.665894 34.0 383.120392 269.0 463.437408 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337010 PEPMASS=658.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indinavir (delta mass: 46.0074 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_501:scan:6397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337010 SCANS=15471 51.474602 21.0 51.477299 27.0 68.039398 21.0 68.043404 20.0 130.066193 27.0 148.076706 63.0 275.187805 341.0 419.282104 41.0 463.27179 999.0 480.297394 11.0 584.361084 113.0 594.345886 127.0 612.35791 674.0 612.460999 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337011 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337011 SCANS=15472 55.870701 81.0 59.012798 128.0 75.0075 152.0 85.028503 139.0 93.543701 82.0 99.007698 185.0 113.039597 85.0 115.075302 999.0 129.018204 535.0 159.028793 130.0 167.927597 79.0 177.039505 239.0 178.660202 77.0 178.976395 86.0 215.854706 206.0 215.866592 198.0 221.013504 96.0 225.112595 154.0 293.123413 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337012 PEPMASS=683.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 504.3495 Da; putative annotation: N/A; putative formula: C28H56OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337012 SCANS=15473 59.012299 814.0 60.502701 173.0 63.307301 171.0 68.994102 232.0 71.012299 817.0 89.022903 999.0 93.378601 211.0 101.022598 353.0 112.984398 388.0 113.0224 257.0 119.034103 306.0 125.095802 562.0 125.393898 206.0 130.192993 214.0 135.769806 194.0 171.102295 250.0 179.054504 362.0 187.097305 359.0 199.656906 254.0 214.007996 191.0 255.960297 222.0 265.148712 384.0 311.167786 401.0 328.481415 238.0 435.687988 221.0 476.362701 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337013 PEPMASS=453.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 86.0257 Da; putative annotation: N/A; putative formula: C6H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337013 SCANS=15474 50.350201 26.0 57.033298 121.0 59.009499 26.0 59.012501 694.0 67.017502 30.0 71.008797 24.0 71.012497 430.0 71.048798 217.0 72.991699 113.0 73.028099 78.0 75.003502 30.0 75.007301 346.0 83.0121 30.0 85.022697 30.0 85.028 995.0 85.064598 20.0 87.007301 263.0 89.023003 170.0 91.806396 20.0 95.012497 249.0 99.007301 411.0 99.013603 29.0 99.043602 25.0 101.023003 37.0 103.002197 105.0 109.027702 22.0 111.007301 38.0 113.014999 40.0 113.023003 999.0 115.002296 105.0 117.017998 214.0 127.038696 763.0 129.017899 122.0 134.035995 268.0 135.043701 28.0 141.054703 33.0 149.059692 493.0 157.012802 32.0 175.023697 160.0 193.033005 25.0 233.081802 34.0 241.072296 58.0 277.072113 61.0 277.108307 55.0 285.061096 38.0 303.072388 327.0 317.087097 25.0 444.833588 19.0 453.139801 568.0 453.187408 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337014 PEPMASS=325.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 146.0418 Da; putative annotation: N/A; putative formula: C6H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337014 SCANS=15475 59.018101 588.0 71.018402 251.0 85.033401 118.0 87.007202 80.0 89.027 422.0 97.028297 126.0 101.027199 278.0 113.025597 408.0 119.034302 279.0 161.047699 325.0 175.111603 56.0 188.063797 58.0 235.137405 131.0 289.106598 72.0 325.069 307.0 325.097198 231.0 325.126495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337015 PEPMASS=492.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 151.0362 Da; putative annotation: N/A; putative formula: C2HN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337015 SCANS=15476 89.025101 91.0 141.006699 171.0 149.048096 528.0 150.021103 44.0 150.040298 133.0 179.053894 161.0 210.063904 279.0 240.070999 37.0 243.036697 881.0 244.036102 150.0 270.083099 79.0 285.097687 223.0 286.105499 81.0 294.0466 165.0 341.110107 999.0 342.132812 133.0 343.119385 200.0 343.138885 134.0 363.082794 183.0 363.096313 137.0 364.0849 183.0 492.154205 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337016 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337016 SCANS=15477 59.012299 262.0 65.504898 56.0 71.012299 175.0 72.8116 57.0 72.9916 188.0 73.027901 148.0 75.007202 115.0 76.720703 61.0 80.731796 53.0 85.027702 82.0 87.137398 74.0 89.022903 93.0 91.798203 150.0 91.803299 107.0 97.995903 60.0 101.022903 204.0 109.028099 313.0 111.955101 65.0 121.027901 182.0 123.044098 387.0 124.015099 69.0 131.034897 65.0 135.044006 165.0 137.059494 383.0 139.038696 198.0 149.023193 999.0 151.038696 340.0 154.026398 57.0 160.637802 60.0 165.0186 94.0 167.033798 170.0 179.034302 234.0 181.049606 788.0 193.049805 83.0 197.044907 269.0 223.060699 256.0 230.183807 77.0 300.466492 63.0 343.102692 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337017 PEPMASS=160.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.0053 Da; putative annotation: N/A; putative formula: H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Blank9:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337017 SCANS=15478 55.290199 148.0 61.987301 187.0 65.013397 332.0 65.997704 240.0 69.567101 177.0 74.386299 139.0 88.987 800.0 91.029099 494.0 98.023697 202.0 107.023804 322.0 113.067497 161.0 132.055496 186.0 134.034698 366.0 135.018997 999.0 135.030594 174.0 135.055298 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337018 PEPMASS=628.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 467.1404 Da; putative annotation: N/A; putative formula: C25H25NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337018 SCANS=15479 71.012299 261.0 71.048599 72.0 72.832397 50.0 73.028 57.0 85.028099 168.0 85.131599 32.0 87.007202 273.0 89.022903 333.0 89.18 33.0 95.012398 73.0 96.015297 37.0 97.028198 100.0 98.031601 41.0 99.007401 130.0 99.0438 126.0 101.022797 156.0 111.007202 97.0 111.017899 46.0 113.022903 374.0 114.0261 82.0 115.038597 54.0 119.033798 111.0 128.033997 80.0 130.086594 48.0 137.557693 38.0 141.017899 999.0 142.020996 245.0 143.033096 65.0 159.029007 141.0 161.044403 763.0 162.047699 113.0 179.055298 224.0 180.057602 43.0 236.5383 36.0 323.0979 53.0 324.104187 45.0 341.109314 148.0 372.335999 45.0 393.875397 40.0 484.138397 80.0 489.866486 43.0 520.282227 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337019 PEPMASS=407.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 246.0511 Da; putative annotation: N/A; putative formula: C10H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337019 SCANS=15480 71.012398 340.0 73.027802 221.0 79.377197 41.0 83.012398 78.0 85.027901 86.0 87.006798 84.0 89.022903 536.0 96.968102 79.0 97.028 208.0 99.007301 103.0 101.022903 999.0 101.029198 66.0 107.791901 42.0 113.023003 292.0 119.033401 330.0 125.0233 149.0 131.033798 148.0 141.017899 86.0 142.457199 41.0 143.033798 250.0 149.044006 90.0 153.998795 40.0 159.028702 85.0 161.044403 351.0 173.044495 86.0 179.055298 287.0 186.637497 46.0 191.055496 255.0 192.837997 42.0 199.370804 37.0 209.065598 192.0 214.994202 43.0 221.066101 256.0 251.076904 74.0 341.691315 47.0 371.11911 269.0 404.208801 44.0 407.095215 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337020 PEPMASS=144.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_92:scan:3263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337020 SCANS=15481 50.090599 140.0 53.138 95.0 57.181702 80.0 99.928703 133.0 99.9366 97.0 101.075302 75.0 116.0504 999.0 126.031403 485.0 126.043098 137.0 142.023407 179.0 142.035294 181.0 143.042496 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337021 PEPMASS=167.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYPHENYL ACETIC ACID (delta mass: 16.0304 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_2-neg:scan:6542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337021 SCANS=15482 69.169296 86.0 72.224503 27.0 79.030403 111.0 90.027603 26.0 91.290802 19.0 92.212502 67.0 93.137703 121.0 95.216499 91.0 105.048599 68.0 109.0578 43.0 111.097397 44.0 118.262802 49.0 120.987503 69.0 122.127296 97.0 123.064003 999.0 124.160797 50.0 125.035698 78.0 130.947906 135.0 136.183197 34.0 137.018707 226.0 137.924805 81.0 139.046799 150.0 140.020203 35.0 148.066498 37.0 149.036102 810.0 150.136993 550.0 151.046097 312.0 152.048706 502.0 166.031601 114.0 167.416901 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337022 PEPMASS=615.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 248.1355 Da; putative annotation: N/A; putative formula: C7H12N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096877_n:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337022 SCANS=15483 96.958603 200.0 125.095901 44.0 159.101501 18.0 171.101196 10.0 185.117401 10.0 187.096893 31.0 265.147614 999.0 266.151398 11.0 401.060913 11.0 419.072693 19.0 615.255005 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337023 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 2.0156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B10:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337023 SCANS=15484 59.0103 58.0 59.013199 901.0 59.450802 46.0 60.016602 58.0 61.017502 135.0 71.013397 741.0 73.017502 83.0 73.029099 261.0 78.958702 522.0 80.9804 999.0 82.977997 83.0 83.013397 89.0 85.029198 181.0 89.0242 644.0 91.028503 112.0 93.034302 240.0 95.050499 70.0 96.958397 310.0 96.969398 365.0 97.029503 111.0 101.024399 705.0 103.980301 360.0 109.029503 297.0 109.065804 86.0 111.045403 53.0 113.024597 236.0 119.035004 136.0 122.037804 51.0 123.045303 229.0 133.029694 224.0 137.024506 741.0 137.060898 131.0 137.097504 46.0 137.997299 59.0 138.936005 96.0 138.945404 137.0 148.016998 91.0 151.004196 114.0 151.0401 762.0 153.019608 87.0 153.055801 104.0 161.006393 109.0 161.045303 411.0 163.061798 74.0 165.990097 72.0 166.0271 686.0 181.014404 348.0 181.050903 467.0 181.072205 904.0 181.086304 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337024 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 144.0429 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_B_Mycobacterium_sp_URHB0044______Run83:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337024 SCANS=15485 53.3433 91.0 57.033298 164.0 59.012402 530.0 60.062099 108.0 69.388802 113.0 71.012604 258.0 73.2005 107.0 88.949203 133.0 89.023201 520.0 99.0438 274.0 101.022903 292.0 101.8358 122.0 104.756203 108.0 119.034302 159.0 127.4767 111.0 149.911804 113.0 161.044403 999.0 179.055695 125.0 192.210098 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337025 PEPMASS=311.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-sec-Butylphenol (delta mass: 162.104 Da; putative annotation: 4-tert-Butyl-2-(hydroxymethyl)phenol; putative formula: C11H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC01_Penicillium:scan:1247183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337025 SCANS=15486 106.045502 50.0 119.049004 218.0 120.056297 50.0 120.181396 27.0 133.066406 157.0 134.074493 169.0 149.095901 999.0 150.103699 142.0 183.010895 172.0 259.200989 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337026 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 648.2108 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_15_HILICneg:scan:14486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337026 SCANS=15487 71.014 215.0 74.039703 135.0 83.013901 166.0 89.025101 212.0 101.024803 433.0 110.605301 144.0 113.024696 277.0 143.034897 255.0 161.0457 999.0 179.056793 543.0 193.313507 144.0 193.805206 140.0 221.067596 613.0 257.033112 147.0 334.436707 169.0 341.111511 603.0 383.121094 565.0 425.127686 229.0 496.839111 156.0 545.169128 595.0 587.188416 352.0 596.996399 151.0 680.029907 158.0 707.226318 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337027 PEPMASS=713.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 564.2233 Da; putative annotation: (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside; putative formula: C28H36O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337027 SCANS=15488 52.608398 179.0 53.184101 172.0 53.220901 184.0 56.479599 182.0 57.0532 190.0 59.012402 999.0 64.834503 184.0 66.048302 183.0 71.012199 859.0 71.8843 209.0 72.851303 197.0 85.028198 284.0 89.023003 534.0 101.023102 679.0 110.060501 215.0 113.022797 265.0 119.033699 340.0 131.033707 316.0 153.055298 449.0 154.718903 240.0 172.853104 267.0 179.229904 257.0 182.565903 235.0 236.451508 233.0 240.729507 244.0 293.232788 242.0 316.326508 274.0 327.723694 255.0 398.80661 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337028 PEPMASS=964.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 656.2331 Da; putative annotation: 3'-.alpha.-Sialyl-N-acetyllactosamine; putative formula: C25H40N2O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337028 SCANS=15489 69.569 71.0 83.012398 114.0 87.007301 999.0 91.792999 174.0 97.099403 86.0 98.059799 94.0 100.038902 131.0 113.022598 102.0 121.274101 85.0 126.054497 143.0 142.049896 158.0 170.045303 192.0 174.422607 132.0 207.509003 83.0 269.474792 93.0 290.088806 310.0 478.740295 102.0 493.167389 163.0 673.230774 401.0 766.659424 126.0 766.779724 162.0 844.027771 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337029 PEPMASS=387.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.2662 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337029 SCANS=15490 54.494999 33.0 57.262798 35.0 59.013599 263.0 71.013702 249.0 73.029404 315.0 74.068199 36.0 83.013702 95.0 89.024399 440.0 92.065201 50.0 95.013802 41.0 97.029404 356.0 101.0243 999.0 113.0243 208.0 115.039803 136.0 119.034897 164.0 125.024498 73.0 143.035004 279.0 161.045395 912.0 179.056 549.0 180.628296 42.0 197.252106 39.0 258.926392 49.0 338.600189 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337030 PEPMASS=741.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 562.3155 Da; putative annotation: N/A; putative formula: C32H42N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337030 SCANS=15491 55.017502 114.0 59.012299 333.0 60.997002 78.0 62.653301 84.0 65.170097 83.0 67.871002 277.0 67.874802 155.0 71.012398 209.0 89.022697 125.0 95.145798 83.0 99.006798 99.0 101.022903 390.0 106.577698 95.0 113.022697 175.0 114.6689 89.0 129.947601 85.0 161.043793 209.0 173.623093 97.0 195.562897 94.0 209.724701 82.0 372.840607 84.0 373.237915 428.0 535.288208 176.0 741.369385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337031 PEPMASS=1123.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 658.2019 Da; putative annotation: N/A; putative formula: C32H38N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337031 SCANS=15492 101.023499 43.0 109.026398 133.0 123.041603 91.0 124.012703 56.0 135.005005 76.0 152.009705 348.0 153.014801 405.0 167.036804 225.0 180.748901 18.0 197.041504 22.0 205.045898 31.0 225.048401 65.0 243.019501 36.0 255.0522 36.0 297.061707 828.0 298.060791 103.0 299.090698 52.0 302.574005 26.0 421.109985 122.0 436.234009 21.0 443.159912 39.0 448.148987 35.0 465.102814 999.0 466.105286 231.0 636.9328 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337032 PEPMASS=499.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 306.1997 Da; putative annotation: N/A; putative formula: C15H26N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:4045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337032 SCANS=15493 95.012703 92.0 96.016296 83.0 97.065201 35.0 99.043701 257.0 101.023399 241.0 103.004997 93.0 104.007103 84.0 113.024002 394.0 113.061401 77.0 113.074501 40.0 125.023102 59.0 131.034393 94.0 133.012405 77.0 141.055099 59.0 141.132507 80.0 175.024307 72.0 178.675705 32.0 179.057297 61.0 193.033798 427.0 193.742004 34.0 268.595215 38.0 305.089813 93.0 305.198395 81.0 339.084595 39.0 339.752289 38.0 345.166412 65.0 346.171509 999.0 346.501495 44.0 346.673492 318.0 346.774689 39.0 347.17099 188.0 347.224701 39.0 349.251007 32.0 349.375488 37.0 362.668701 37.0 362.943604 57.0 375.268707 58.0 409.310608 65.0 409.895203 38.0 437.308594 39.0 451.251709 304.0 452.259705 125.0 452.299011 64.0 454.008301 33.0 455.317505 205.0 455.786102 39.0 456.3237 133.0 456.368713 34.0 499.039307 55.0 499.7211 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337033 PEPMASS=247.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 72.0575 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_100:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337033 SCANS=15494 57.0336 410.0 59.0131 255.0 59.470699 137.0 71.049301 316.0 73.028603 201.0 85.028397 334.0 123.080399 540.0 129.054199 884.0 139.0755 166.0 141.089798 149.0 167.070007 243.0 170.376602 141.0 185.080307 999.0 247.083405 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337034 PEPMASS=448.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 269.0906 Da; putative annotation: N/A; putative formula: C13H19NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337034 SCANS=15495 59.012699 515.0 71.012901 301.0 73.028198 86.0 74.023697 173.0 88.039398 136.0 89.023399 999.0 101.023399 506.0 113.0233 230.0 114.055199 157.0 119.034401 386.0 128.034103 978.0 129.169006 90.0 130.085907 141.0 146.0448 227.0 161.045105 162.0 169.060806 102.0 169.608902 95.0 179.055801 719.0 180.064896 100.0 218.525406 92.0 221.066299 361.0 243.098206 167.0 249.851593 99.0 254.186905 207.0 286.140106 686.0 286.173004 201.0 301.120392 247.0 308.950989 84.0 319.134399 89.0 355.164093 89.0 356.165314 230.0 386.173889 140.0 430.226593 99.0 448.142914 125.0 448.240204 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337035 PEPMASS=388.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 113.0847 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337035 SCANS=15496 59.013199 69.0 59.013401 96.0 59.013599 79.0 73.040497 54.0 82.029297 72.0 82.029602 111.0 82.029999 106.0 82.030296 66.0 84.044899 93.0 84.045303 150.0 84.045601 160.0 84.045998 106.0 84.046402 52.0 101.071999 55.0 102.054901 118.0 102.055298 230.0 102.055801 344.0 102.056297 322.0 102.056801 200.0 102.057297 88.0 127.050903 73.0 127.051598 84.0 127.0522 60.0 128.033096 117.0 128.033798 372.0 128.0345 695.0 128.035202 999.0 128.035904 889.0 128.036499 544.0 128.037201 225.0 128.037903 55.0 130.085999 94.0 130.0867 161.0 130.087402 203.0 130.088104 152.0 130.088806 86.0 146.044006 82.0 146.0448 163.0 146.0457 246.0 146.046494 233.0 146.047302 146.0 146.048203 65.0 180.102203 67.0 180.103302 81.0 180.104507 59.0 241.118103 67.0 241.119904 85.0 241.121597 62.0 259.129486 76.0 259.1315 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337036 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 298.1057 Da; putative annotation: N/A; putative formula: C17H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337036 SCANS=15497 59.0131 12.0 71.0131 49.0 83.013496 19.0 85.028801 12.0 87.008301 17.0 95.013603 16.0 101.0243 26.0 107.050301 19.0 109.029602 23.0 111.008499 20.0 113.024902 20.0 120.0215 22.0 121.029404 48.0 123.008301 60.0 123.044701 17.0 127.003304 17.0 136.988495 14.0 137.024994 144.0 138.031601 143.0 139.004303 31.0 139.039795 23.0 151.041 14.0 153.021194 20.0 153.055695 999.0 155.033997 24.0 166.998703 37.0 181.014206 92.0 182.020996 150.0 183.029205 71.0 196.037994 21.0 197.046799 300.0 225.042007 15.0 326.067108 52.0 341.087006 431.0 480.12149 12.0 495.154785 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337037 PEPMASS=182.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 93.9356 Da; putative annotation: N/A; putative formula: H-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:4504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337037 SCANS=15498 58.004799 200.0 58.005199 319.0 58.005699 326.0 58.0061 209.0 59.012402 383.0 59.012798 691.0 59.013199 937.0 59.013699 754.0 59.014099 439.0 68.994499 394.0 68.995003 638.0 68.995499 704.0 68.996101 480.0 68.996597 246.0 71.012802 332.0 71.013397 464.0 71.013901 380.0 71.014503 217.0 72.991898 307.0 72.9925 487.0 72.993103 477.0 72.993698 298.0 89.023102 337.0 89.023804 556.0 89.024597 631.0 89.025398 438.0 89.026199 231.0 91.0383 445.0 91.0392 773.0 91.040001 999.0 91.040802 768.0 91.041603 442.0 112.9589 216.0 112.960098 380.0 112.961197 504.0 112.962402 398.0 112.963501 229.0 112.982903 205.0 112.984001 417.0 112.985199 639.0 112.986298 622.0 112.987396 393.0 139.074997 299.0 139.076508 416.0 139.078094 346.0 139.079697 208.0 183.062195 194.0 183.064606 343.0 183.066895 386.0 183.069305 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337038 PEPMASS=361.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 244.0692 Da; putative annotation: N/A; putative formula: C9H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337038 SCANS=15499 56.713902 15.0 71.050102 106.0 71.699898 18.0 85.473503 16.0 97.443802 16.0 99.925797 267.0 101.812698 15.0 110.0242 20.0 111.019699 16.0 116.928299 741.0 116.9366 12.0 117.0457 32.0 117.055496 999.0 117.063698 18.0 117.065102 31.0 135.885803 16.0 161.949905 17.0 222.597794 17.0 222.620499 18.0 224.587601 15.0 224.973495 15.0 243.061905 51.0 276.718292 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337039 PEPMASS=581.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 356.1965 Da; putative annotation: N/A; putative formula: C26H28O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337039 SCANS=15500 59.014702 36.0 124.004501 34.0 134.037704 27.0 149.060593 38.0 181.098495 261.0 193.051102 107.0 195.065399 54.0 225.088501 999.0 269.11319 25.0 367.139587 30.0 419.139099 142.0 491.157715 34.0 518.25647 70.0 581.133118 130.0 581.19397 65.0 581.222595 139.0 581.249695 288.0 581.284973 65.0 581.303894 56.0 581.326477 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337040 PEPMASS=444.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Azido-3'-deoxythymidine 5'-monophosphate (delta mass: 97.9788 Da; putative annotation: N/A; putative formula: C7H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06282018-2:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337040 SCANS=15501 78.962196 278.0 80.337997 139.0 80.795403 139.0 83.055702 139.0 96.955299 722.0 98.193604 139.0 98.619301 139.0 107.199997 139.0 115.004898 139.0 134.042892 139.0 138.9711 139.0 150.052505 139.0 150.982498 139.0 160.8974 139.0 162.9021 139.0 176.894806 139.0 192.984695 139.0 195.114502 139.0 209.104904 139.0 239.894608 139.0 241.144699 139.0 247.077805 139.0 311.385101 139.0 314.757202 139.0 315.030212 139.0 318.721802 139.0 346.046509 999.0 348.364014 139.0 384.015198 139.0 426.081512 139.0 444.024414 139.0 444.208893 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337041 PEPMASS=411.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 262.1062 Da; putative annotation: N/A; putative formula: C12H22O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096914_n:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337041 SCANS=15502 51.179298 137.0 53.633099 186.0 57.032902 395.0 59.012299 999.0 63.092999 152.0 65.069603 144.0 71.012299 249.0 72.079201 181.0 79.943497 189.0 83.4907 186.0 89.023003 340.0 96.958504 665.0 96.968002 375.0 99.043701 615.0 101.022797 332.0 113.022903 222.0 125.023201 292.0 126.904701 191.0 149.044495 229.0 161.044907 196.0 267.108704 797.0 382.324493 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337042 PEPMASS=250.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 68.9282 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337042 SCANS=15503 58.0285 403.0 59.012501 999.0 71.012497 261.0 73.027901 123.0 75.007202 221.0 79.955902 107.0 83.012497 61.0 85.028 120.0 87.007202 73.0 89.023003 165.0 92.994499 71.0 96.958603 362.0 97.064598 73.0 98.023399 66.0 100.038902 80.0 101.022797 274.0 110.059502 93.0 112.038498 61.0 113.023102 145.0 116.994499 106.0 119.033699 256.0 119.048897 160.0 126.054802 67.0 138.969498 87.0 145.097 381.0 146.100601 61.0 154.946304 281.0 159.065704 88.0 161.0448 120.0 163.038803 91.0 163.060104 326.0 167.020294 146.0 171.076904 63.0 172.957504 76.0 173.092804 67.0 177.076401 83.0 180.065903 347.0 181.047501 344.0 187.108002 140.0 198.992203 102.0 202.047501 61.0 213.088104 105.0 214.913895 323.0 216.990204 78.0 228.988998 89.0 232.924606 92.0 233.153198 61.0 241.050705 111.0 242.986694 80.0 248.974503 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337043 PEPMASS=533.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 384.1272 Da; putative annotation: N/A; putative formula: C17H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337043 SCANS=15504 59.012501 628.0 66.157097 120.0 69.692902 134.0 70.364799 134.0 71.012604 571.0 73.8041 144.0 75.008003 131.0 75.343903 133.0 79.670403 129.0 85.028198 233.0 89.023201 999.0 101.023201 656.0 113.023102 772.0 116.9272 171.0 125.023399 179.0 125.533997 125.0 143.033798 153.0 147.682495 134.0 149.044205 211.0 161.044998 158.0 186.157806 148.0 193.070801 125.0 195.583801 136.0 220.996704 541.0 221.012802 344.0 221.023804 331.0 221.032898 280.0 221.042801 271.0 221.065903 163.0 303.858307 163.0 305.2099 132.0 367.121399 134.0 487.167511 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337044 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.1183 Da; putative annotation: N/A; putative formula: C3H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337044 SCANS=15505 50.852699 46.0 59.013599 158.0 62.598301 62.0 71.013496 113.0 71.561302 47.0 75.0084 138.0 75.449402 51.0 85.029503 320.0 86.032799 122.0 88.726196 58.0 92.064301 105.0 95.013901 72.0 99.008698 86.0 99.944504 72.0 100.012199 67.0 103.003601 106.0 104.601997 53.0 113.024399 999.0 114.027603 486.0 116.071701 71.0 117.017303 69.0 118.726799 63.0 138.113007 56.0 146.197906 58.0 155.107498 439.0 156.111099 750.0 175.024094 110.0 176.027603 62.0 193.034103 74.0 227.298996 58.0 250.506607 69.0 264.123993 342.0 332.170685 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337045 PEPMASS=435.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 258.2188 Da; putative annotation: N/A; putative formula: C15H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:3181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337045 SCANS=15506 71.012299 322.0 71.632698 41.0 73.027802 999.0 74.6623 36.0 75.007103 275.0 78.957397 282.0 80.963402 74.0 85.027901 122.0 87.007103 98.0 89.022903 47.0 96.958801 43.0 99.007202 172.0 126.123596 43.0 129.0177 435.0 133.975906 39.0 141.018097 55.0 152.994598 594.0 153.998093 47.0 159.028503 72.0 174.758194 42.0 177.039398 605.0 257.212189 846.0 290.986115 183.0 291.412109 55.0 304.983887 74.0 310.993408 77.0 316.088196 49.0 328.979401 45.0 330.998596 71.0 435.259003 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337046 PEPMASS=478.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 280.0947 Da; putative annotation: N/A; putative formula: C14H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:35_OS5_M_SAMPLE_Env_C11_Neg:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337046 SCANS=15507 81.032898 23.0 82.028099 98.0 85.027802 13.0 92.048798 12.0 94.028198 25.0 107.035896 11.0 108.0439 225.0 110.059601 12.0 110.983704 14.0 112.038803 61.0 123.043701 26.0 124.038902 17.0 126.054497 13.0 136.038895 262.0 147.043701 18.0 190.026093 40.0 191.033905 403.0 198.039902 38.0 279.087189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337047 PEPMASS=579.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 412.1019 Da; putative annotation: N/A; putative formula: C19H16N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m33:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337047 SCANS=15508 55.014198 48.0 57.029499 176.0 59.008701 158.0 71.008499 69.0 78.954803 239.0 79.953201 135.0 80.961601 124.0 81.0308 125.0 83.010101 178.0 83.046303 22.0 84.018402 23.0 85.026199 874.0 91.016899 78.0 96.007599 27.0 96.959602 24.0 96.968697 28.0 99.044502 156.0 108.020897 112.0 111.007896 407.0 112.011101 27.0 121.028702 98.0 123.008003 48.0 123.044403 237.0 124.006599 111.0 124.015602 29.0 127.039398 294.0 127.049004 34.0 128.034607 63.0 129.018402 273.0 130.086502 21.0 135.044693 24.0 136.0522 92.0 152.010696 161.0 152.9953 137.0 154.997894 24.0 167.034302 999.0 168.037903 82.0 171.029495 100.0 192.042603 49.0 195.065994 391.0 197.044998 128.0 207.065994 60.0 214.048401 24.0 215.019394 29.0 235.061295 172.0 263.093292 196.0 264.097595 24.0 279.051605 29.0 293.10321 21.0 323.04129 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337048 PEPMASS=647.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 472.2562 Da; putative annotation: N/A; putative formula: C30H38N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:8066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337048 SCANS=15509 51.204899 39.0 57.034401 53.0 57.366402 40.0 58.3433 34.0 59.013599 181.0 61.029301 60.0 61.7258 34.0 71.013603 273.0 72.992798 134.0 73.029404 38.0 75.0084 399.0 75.741798 34.0 85.029198 420.0 87.008904 75.0 95.013802 75.0 99.008301 129.0 101.0242 146.0 105.055603 65.0 113.0242 480.0 115.0037 57.0 117.018898 34.0 175.024597 120.0 178.284698 37.0 314.899811 39.0 471.246094 999.0 513.255676 78.0 525.087219 41.0 585.27832 147.0 629.26593 52.0 647.278625 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337049 PEPMASS=235.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 66.9116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:5734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337049 SCANS=15510 61.987 403.0 63.001801 53.0 83.012398 90.0 84.153503 34.0 87.923897 48.0 92.179298 48.0 93.044601 99.0 102.947304 81.0 103.9188 159.0 104.098396 39.0 106.991798 360.0 107.012703 46.0 117.113701 38.0 118.609398 36.0 123.945099 74.0 125.023201 97.0 128.017807 38.0 135.036499 39.0 135.450394 40.0 138.927902 55.0 146.937302 86.0 150.981903 498.0 151.002304 342.0 160.082199 35.0 163.951202 50.0 166.923401 101.0 168.209396 36.0 169.013306 999.0 190.928802 45.0 192.940598 48.0 207.977997 56.0 212.984802 39.0 235.973495 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337050 PEPMASS=341.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0494 Da; putative annotation: N/A; putative formula: C5H12N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337050 SCANS=15511 59.012501 403.0 62.284401 148.0 71.012299 411.0 72.9916 999.0 81.069504 184.0 85.027702 313.0 88.934196 181.0 89.023102 279.0 98.023201 318.0 98.487099 164.0 99.357399 188.0 113.022598 568.0 133.013 644.0 154.994995 682.0 165.053101 322.0 216.149994 194.0 223.059296 281.0 233.438004 167.0 341.085602 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337051 PEPMASS=617.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 468.2722 Da; putative annotation: N/A; putative formula: C25H40O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337051 SCANS=15512 52.724499 133.0 54.240501 125.0 55.856701 128.0 59.013199 405.0 59.3507 153.0 60.194401 136.0 66.473801 157.0 68.020103 142.0 71.013199 472.0 73.044899 166.0 74.443497 176.0 76.719704 163.0 82.872498 141.0 88.261299 139.0 89.024101 999.0 89.730904 185.0 89.870697 141.0 90.245598 145.0 91.913902 347.0 96.097198 176.0 101.0243 339.0 102.3592 161.0 111.244598 146.0 112.985603 588.0 113.0243 298.0 123.009102 139.0 125.396301 155.0 131.034897 625.0 135.910507 138.0 137.0242 156.0 149.045303 656.0 162.882904 172.0 169.014694 217.0 170.944901 147.0 184.024597 155.0 191.056305 466.0 231.568695 174.0 533.911377 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337052 PEPMASS=264.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactose (delta mass: 85.0531 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_81:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337052 SCANS=15513 50.089401 58.0 52.1991 24.0 54.036598 24.0 57.035301 23.0 58.0303 60.0 59.0112 34.0 59.014301 97.0 61.167198 25.0 66.0336 70.0 67.940903 24.0 71.011002 379.0 71.016098 412.0 73.026901 32.0 73.030899 59.0 73.614197 26.0 79.615898 24.0 80.1996 30.0 82.029602 329.0 83.013496 37.0 84.045303 226.0 85.028503 45.0 87.007202 98.0 89.0224 999.0 89.029297 168.0 94.026299 458.0 94.033997 289.0 96.047997 37.0 97.148903 25.0 98.021103 36.0 98.027298 44.0 100.0355 57.0 100.043503 88.0 101.027199 67.0 109.0177 44.0 112.040298 787.0 124.037498 99.0 144.060394 39.0 144.071793 57.0 168.143799 26.0 192.081696 129.0 264.108795 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337053 PEPMASS=482.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 34.9454 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:9574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337053 SCANS=15514 74.153999 10.0 91.913101 31.0 107.014 13.0 112.985802 23.0 121.029602 13.0 125.024399 58.0 151.003601 119.0 157.014404 12.0 163.003204 12.0 169.014206 95.0 178.998596 92.0 255.030106 52.0 271.024689 61.0 273.04071 10.0 275.020813 11.0 283.024689 19.0 300.027588 999.0 300.999695 88.0 301.035309 987.0 302.039093 70.0 316.032715 12.0 391.029114 20.0 447.093201 770.0 448.096588 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337054 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 85.0166 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_52_pellet-12d_4_IR02_NA_164:scan:5136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337054 SCANS=15515 54.659302 163.0 69.5186 188.0 71.013702 274.0 74.488998 193.0 78.563797 211.0 79.379303 193.0 83.292397 245.0 86.629799 198.0 105.528397 187.0 113.024399 593.0 161.044998 871.0 179.055298 388.0 247.011597 211.0 276.379608 207.0 341.108612 462.0 495.855896 264.0 503.167297 476.0 512.072571 235.0 588.187195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337055 PEPMASS=441.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 262.0605 Da; putative annotation: N/A; putative formula: C10H15O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337055 SCANS=15516 51.3428 138.0 59.0131 406.0 63.8932 156.0 64.036102 167.0 67.120598 174.0 71.013298 403.0 75.008202 192.0 89.0243 596.0 91.497002 188.0 101.024696 300.0 113.0242 276.0 121.029297 349.0 125.170403 192.0 135.045502 999.0 147.875107 178.0 161.024796 248.0 170.301498 221.0 177.019302 844.0 179.033707 253.0 179.056 302.0 227.166794 204.0 229.680801 208.0 295.105103 239.0 331.815491 193.0 387.129303 639.0 405.141205 251.0 441.13739 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337056 PEPMASS=846.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 685.2456 Da; putative annotation: N/A; putative formula: C29H35N9O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337056 SCANS=15517 59.012402 43.0 59.9049 29.0 61.9715 27.0 66.510201 32.0 71.012398 178.0 71.243103 27.0 71.456802 24.0 73.028099 128.0 83.012604 54.0 85.027901 46.0 89.023003 224.0 95.012703 36.0 97.028099 141.0 101.023003 737.0 101.301498 32.0 113.023201 569.0 114.8209 34.0 115.038902 44.0 131.033798 74.0 143.033905 172.0 149.044403 46.0 161.0448 999.0 176.393402 32.0 179.055801 347.0 195.224396 31.0 263.078491 42.0 300.793213 40.0 319.209412 35.0 343.2883 35.0 383.119507 48.0 452.687988 36.0 484.042908 36.0 618.110413 62.0 619.114014 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337057 PEPMASS=275.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337057 SCANS=15518 57.033699 205.0 58.005299 96.0 59.012901 939.0 65.404503 96.0 69.033699 128.0 71.013199 331.0 73.0289 97.0 78.950401 96.0 85.028999 116.0 89.024002 450.0 95.049797 128.0 97.065399 149.0 108.263802 113.0 109.065804 165.0 121.065804 102.0 123.081703 644.0 135.081604 194.0 141.092102 528.0 151.076797 260.0 167.1073 503.0 171.102402 306.0 197.119095 127.0 214.781204 129.0 231.122406 189.0 233.931107 121.0 255.055099 151.0 275.149811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337058 PEPMASS=303.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5B_neg:scan:1877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337058 SCANS=15519 86.001099 51.0 87.036201 54.0 90.5476 59.0 108.020699 122.0 109.028297 152.0 111.044098 68.0 121.028603 108.0 134.035599 101.0 137.0233 871.0 150.031906 69.0 151.039001 426.0 152.297501 54.0 152.631699 60.0 154.992096 130.0 170.026306 54.0 172.052994 143.0 198.998901 76.0 216.988907 118.0 217.123993 68.0 218.692993 217.0 220.983398 123.0 241.123001 64.0 243.138199 374.0 259.133789 999.0 260.137787 232.0 261.14801 103.0 264.989502 59.0 277.144806 90.0 287.128693 162.0 303.123291 520.0 303.159302 85.0 303.299286 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337059 PEPMASS=485.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 292.0585 Da; putative annotation: N/A; putative formula: C9H9N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337059 SCANS=15520 57.033401 478.0 59.012798 863.0 71.012703 386.0 72.992203 948.0 73.028397 589.0 80.964104 514.0 83.048897 309.0 85.028198 466.0 87.007797 876.0 95.049103 316.0 96.959 505.0 97.028397 250.0 99.007401 476.0 99.044098 356.0 101.023499 249.0 107.049004 394.0 111.008102 424.0 111.043999 300.0 113.0233 395.0 116.927696 316.0 123.044098 449.0 125.023697 318.0 125.060097 231.0 135.044098 231.0 137.060394 392.0 139.039093 352.0 149.059402 236.0 159.079697 310.0 161.060196 310.0 161.095901 316.0 163.075806 317.0 173.096695 232.0 175.024704 224.0 175.075897 250.0 177.091797 377.0 201.055496 241.0 203.108002 271.0 205.087708 327.0 224.995605 271.0 229.122803 319.0 247.134399 248.0 249.077194 227.0 273.115387 222.0 291.125 317.0 317.1026 259.0 379.142609 232.0 423.133606 235.0 441.143005 283.0 485.084808 829.0 485.141205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337060 PEPMASS=463.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 284.1263 Da; putative annotation: N/A; putative formula: C14H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337060 SCANS=15521 58.006001 69.0 59.013901 656.0 60.417702 58.0 60.686298 63.0 66.328697 69.0 68.995903 562.0 71.013901 644.0 73.029503 224.0 73.989098 80.0 74.934998 75.0 83.014099 114.0 85.029404 200.0 89.024399 322.0 93.034401 88.0 99.882103 80.0 101.024597 279.0 112.985703 167.0 115.0401 69.0 119.035004 132.0 121.051003 315.0 133.029694 141.0 135.081406 85.0 151.003296 123.0 151.040894 83.0 153.092102 999.0 155.738907 81.0 161.024796 160.0 161.045807 286.0 213.520996 109.0 244.312393 76.0 283.103088 246.0 301.002686 104.0 301.035797 265.0 345.135406 107.0 373.143585 138.0 463.178101 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337061 PEPMASS=552.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100806 Marein|Okan-4p-Glc|okanin-4'-O-glucoside|2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone (delta mass: 103.0995 Da; putative annotation: N/A; putative formula: CH9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337061 SCANS=15522 65.002701 60.0 83.013397 31.0 107.013901 151.0 109.029404 19.0 125.0243 43.0 134.037094 14.0 135.045303 721.0 151.003693 999.0 161.024399 15.0 165.018906 24.0 169.014694 13.0 196.001205 14.0 285.038513 11.0 287.056305 266.0 301.071198 56.0 390.156006 24.0 448.095703 12.0 449.1091 590.0 463.122986 48.0 552.212524 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337062 PEPMASS=353.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:93 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337062 SCANS=15523 52.794601 118.0 52.806999 147.0 59.012501 819.0 59.689301 116.0 69.033203 214.0 69.778999 633.0 71.012497 662.0 72.991699 624.0 73.028297 135.0 75.007401 240.0 76.985497 146.0 78.957497 160.0 79.9561 202.0 80.963898 861.0 81.306999 130.0 85.028198 582.0 87.007401 451.0 89.022797 234.0 96.776703 159.0 96.958397 312.0 99.007599 189.0 101.022903 293.0 111.007301 423.0 113.023102 738.0 113.029999 126.0 113.071404 164.0 115.0019 214.0 121.110901 152.0 129.0177 359.0 136.039795 155.0 148.433899 135.0 173.008499 177.0 175.0233 236.0 200.893997 146.0 221.066193 165.0 261.060394 244.0 267.559296 125.0 274.88089 152.0 333.280487 156.0 344.12619 143.0 347.0242 127.0 353.017609 503.0 353.064209 374.0 353.108185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337063 PEPMASS=587.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 328.0042 Da; putative annotation: N/A; putative formula: C16H8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337063 SCANS=15524 50.760399 15.0 69.771004 19.0 78.958504 999.0 96.9692 468.0 96.974998 28.0 111.019798 32.0 128.0354 14.0 138.979996 77.0 150.979797 36.0 160.905701 15.0 180.907104 66.0 192.990097 20.0 198.917603 541.0 211.000504 143.0 216.9272 58.0 240.928207 555.0 241.0112 416.0 252.928101 31.0 253.580597 16.0 259.02121 16.0 262.011597 24.0 270.939911 17.0 280.023193 78.0 282.939392 90.0 292.921997 20.0 294.93869 85.0 302.005188 26.0 312.949402 399.0 323.028015 500.0 342.9617 151.0 360.970215 333.0 363.959595 55.0 381.970612 114.0 402.980591 34.0 406.965698 75.0 423.984406 24.0 424.975494 177.0 442.97821 16.0 453.993011 24.0 456.863892 15.0 469.450104 16.0 500.795807 15.0 544.092102 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337064 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337064 SCANS=15525 57.033199 31.0 59.012501 277.0 64.68 18.0 71.001404 32.0 71.012497 345.0 72.9916 68.0 73.028099 21.0 75.007401 189.0 83.012604 17.0 85.028198 213.0 87.0075 100.0 89.023102 51.0 93.033096 21.0 95.012604 44.0 95.049004 20.0 99.007202 93.0 103.002701 29.0 107.048599 53.0 109.028099 20.0 110.0233 20.0 113.022903 265.0 116.755402 18.0 121.027802 22.0 123.043503 123.0 125.023102 27.0 133.027802 123.0 135.0439 38.0 139.038605 19.0 151.038498 109.0 163.039307 25.0 169.013306 20.0 169.203796 17.0 172.226593 17.0 175.023895 25.0 177.018295 45.0 178.062195 28.0 187.039093 24.0 193.086197 31.0 205.050003 17.0 235.096298 20.0 249.061295 150.0 267.042114 25.0 267.071808 999.0 267.101105 23.0 274.366608 19.0 281.065796 53.0 383.098785 49.0 401.056885 31.0 401.108887 992.0 401.199097 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337065 PEPMASS=286.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 197.0766 Da; putative annotation: N/A; putative formula: C13H12NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54RZM_BESC-56-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run658:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337065 SCANS=15526 51.3582 30.0 57.033901 32.0 58.005199 146.0 59.008598 50.0 59.013199 686.0 60.016499 81.0 63.548199 31.0 66.035103 35.0 71.013298 915.0 71.294296 40.0 72.016701 204.0 72.992699 146.0 73.996101 38.0 79.884804 41.0 79.957001 278.0 85.028999 193.0 86.032501 57.0 87.008102 58.0 89.0242 999.0 90.027702 285.0 92.067497 57.0 92.7285 38.0 95.013802 49.0 96.729797 35.0 101.0243 327.0 102.027496 131.0 113.0243 237.0 114.027802 208.0 119.034798 326.0 120.038498 108.0 124.048103 55.0 131.033997 43.0 143.035095 64.0 144.037399 93.0 150.440201 36.0 161.045303 90.0 166.054199 945.0 179.056107 219.0 180.059204 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337066 PEPMASS=290.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 137.9892 Da; putative annotation: N/A; putative formula: C5H2N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N4_neg_1:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337066 SCANS=15527 50.409401 11.0 79.956596 17.0 80.964401 13.0 81.711601 12.0 88.253502 11.0 91.029099 26.0 92.037003 42.0 92.049698 66.0 93.044899 40.0 134.048203 24.0 134.060394 999.0 135.055206 113.0 139.087799 13.0 155.999207 15.0 173.002106 26.0 183.080002 46.0 210.022095 21.0 210.103897 35.0 226.098404 481.0 243.879807 25.0 258.628296 13.0 261.890686 68.0 289.980408 29.0 290.061493 164.0 290.108002 31.0 290.144409 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337067 PEPMASS=180.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 45.0321 Da; putative annotation: N/A; putative formula: H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337067 SCANS=15528 66.0084 57.0 83.023598 28.0 92.023903 64.0 110.034599 51.0 112.050301 16.0 120.006203 29.0 121.038002 17.0 122.022003 87.0 135.029999 999.0 136.075104 78.0 137.021896 61.0 137.045593 121.0 138.029602 106.0 162.055206 10.0 163.024994 320.0 165.028198 143.0 180.029297 45.0 180.051804 834.0 180.064194 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337068 PEPMASS=526.893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 103.763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-1x_ISTDmix-BioS-1x_1_Rg70to1050-CE102040-root-S1_Run1054:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337068 SCANS=15529 81.034203 23.0 83.049896 344.0 109.029503 129.0 111.045197 26.0 115.920799 173.0 116.928596 67.0 121.029503 939.0 123.045197 219.0 132.923401 11.0 137.024506 313.0 155.035095 304.0 164.895401 71.0 405.118988 206.0 526.893372 248.0 527.155823 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337069 PEPMASS=637.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 458.3769 Da; putative annotation: N/A; putative formula: C31H46N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097140_n:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337069 SCANS=15530 51.819099 173.0 53.762501 136.0 59.012299 952.0 69.160103 181.0 69.633904 158.0 71.012299 506.0 89.022797 999.0 101.022598 317.0 112.983902 260.0 113.0233 257.0 119.0336 437.0 171.100906 211.0 179.055603 240.0 214.315201 180.0 291.012604 203.0 297.242493 318.0 451.468903 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337070 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:4454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337070 SCANS=15531 50.141602 292.0 54.4734 333.0 58.001499 396.0 59.012299 359.0 60.481998 329.0 71.012497 570.0 72.991997 913.0 81.346603 371.0 94.639801 398.0 101.023102 999.0 109.987 371.0 113.022697 362.0 125.023598 428.0 152.135193 419.0 169.976593 415.0 199.798401 404.0 211.850296 400.0 212.836502 442.0 220.247101 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337071 PEPMASS=357.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_086:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337071 SCANS=15532 57.034302 530.0 59.013699 999.0 69.034302 172.0 71.013901 255.0 72.992897 867.0 73.029297 306.0 79.957001 156.0 80.964996 185.0 83.050301 287.0 85.0289 349.0 87.008598 666.0 87.044899 192.0 95.050201 194.0 97.029602 321.0 97.065498 229.0 99.009003 175.0 99.044998 308.0 101.024597 262.0 103.003998 162.0 107.050102 166.0 109.065697 300.0 111.045097 314.0 111.081001 182.0 113.0242 472.0 121.065804 392.0 123.045303 349.0 123.0821 249.0 125.061096 272.0 135.044907 175.0 135.082001 469.0 137.060806 380.0 137.097595 247.0 139.076706 302.0 147.081299 299.0 149.061203 316.0 149.097305 217.0 151.077301 399.0 151.112396 158.0 161.098206 208.0 163.078003 355.0 163.113098 642.0 165.093094 163.0 177.054794 175.0 177.092407 300.0 179.072998 170.0 179.1064 194.0 181.086395 220.0 189.092102 410.0 207.104706 446.0 251.094299 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337072 PEPMASS=423.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 262.1417 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337072 SCANS=15533 71.013802 668.0 71.016197 38.0 73.029404 228.0 83.013802 113.0 85.029503 268.0 87.008797 63.0 89.024399 534.0 95.013802 61.0 97.029602 23.0 99.008797 69.0 99.045197 585.0 99.049004 26.0 101.024399 922.0 101.028503 43.0 111.008698 20.0 113.024498 425.0 119.035004 320.0 123.045601 17.0 125.024498 273.0 129.019699 17.0 131.035004 105.0 139.1129 51.0 143.035004 158.0 146.082306 19.0 149.024597 23.0 149.045502 50.0 150.032394 24.0 159.029907 52.0 161.0457 439.0 173.502197 32.0 179.056198 835.0 183.103104 23.0 199.133804 32.0 202.078796 433.0 202.095901 112.0 202.100601 60.0 215.128906 100.0 221.066696 201.0 243.123901 239.0 261.134613 78.0 263.077515 16.0 279.145111 304.0 319.176392 37.0 321.155487 103.0 337.187408 27.0 361.187103 32.0 375.145203 34.0 387.166199 157.0 423.160797 326.0 423.187714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337073 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_26RM_BESC-307-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run737:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337073 SCANS=15534 55.583 10.0 58.005501 14.0 59.013199 95.0 71.009697 21.0 71.013397 289.0 72.561897 11.0 72.992798 17.0 73.0289 61.0 81.034302 15.0 83.013496 28.0 84.731003 12.0 85.029297 86.0 87.008301 12.0 89.0242 336.0 95.013802 19.0 97.029503 25.0 99.008698 85.0 101.024399 225.0 107.050102 48.0 108.520203 12.0 113.024597 90.0 115.039902 24.0 119.0354 14.0 125.024399 180.0 131.034897 52.0 143.035202 29.0 149.045303 72.0 159.029297 18.0 161.0457 155.0 191.056 55.0 233.066498 175.0 269.102814 288.0 291.445587 14.0 293.087799 529.0 302.638702 11.0 325.662109 13.0 366.776611 13.0 401.145203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337074 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 176.0691 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep1:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337074 SCANS=15535 53.233101 45.0 57.0345 57.0 59.013699 161.0 66.861099 47.0 71.811096 46.0 72.993202 187.0 73.029602 143.0 75.008797 95.0 82.390198 45.0 85.0298 75.0 86.845596 50.0 87.008904 96.0 99.009003 88.0 99.045403 50.0 109.066101 53.0 112.298798 46.0 113.024498 82.0 116.928703 269.0 118.475502 45.0 125.024902 56.0 125.061203 53.0 135.791 48.0 139.040497 51.0 151.076904 56.0 189.716003 48.0 207.065506 52.0 207.102905 62.0 215.321793 319.0 255.517303 50.0 303.161194 67.0 303.197205 47.0 304.123596 130.0 335.150299 106.0 347.151611 112.0 379.1409 74.0 379.175415 101.0 391.138885 53.0 391.176086 52.0 405.156708 58.0 421.151398 63.0 423.131714 179.0 423.166809 302.0 423.203094 131.0 433.290009 50.0 438.82431 50.0 449.111603 72.0 449.144104 79.0 467.119385 444.0 467.156189 999.0 467.19281 635.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337075 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0634 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337075 SCANS=15536 50.785702 20.0 52.551498 22.0 59.012798 514.0 59.0159 37.0 61.9874 50.0 71.012802 314.0 73.028702 66.0 81.735603 24.0 85.028198 127.0 89.023499 505.0 91.038902 37.0 97.028297 32.0 99.007698 31.0 99.924896 92.0 100.932602 63.0 101.023399 126.0 111.491096 19.0 113.0233 103.0 115.039703 34.0 115.912003 19.0 115.919502 128.0 116.927696 90.0 117.054802 20.0 125.034798 45.0 127.039299 26.0 128.034302 232.0 128.927307 23.0 129.037796 80.0 131.033997 240.0 135.380295 23.0 145.050003 126.0 147.065903 30.0 149.044601 104.0 156.923294 76.0 163.060501 999.0 180.066498 37.0 181.071396 25.0 205.070908 112.0 209.091995 39.0 223.082199 356.0 223.106796 31.0 239.068298 23.0 240.071106 71.0 253.082993 32.0 295.103394 171.0 313.114807 33.0 355.123596 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337076 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lanceoloside A (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337076 SCANS=15537 56.972 120.0 57.033001 129.0 59.012299 486.0 60.200699 117.0 64.507301 125.0 71.012299 162.0 71.3619 140.0 73.027901 223.0 78.453697 141.0 99.0439 200.0 101.023102 392.0 108.020203 654.0 109.028 519.0 113.023003 223.0 123.007797 168.0 135.718903 136.0 138.031097 304.0 153.019104 147.0 153.054199 213.0 167.033905 226.0 180.041504 350.0 181.049103 231.0 182.021698 264.0 183.028595 293.0 195.065598 999.0 197.045395 629.0 225.076202 395.0 311.078308 152.0 315.18161 165.0 341.087097 693.0 451.126709 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337077 PEPMASS=422.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 247.1596 Da; putative annotation: N/A; putative formula: C14H22N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337077 SCANS=15538 51.035801 31.0 59.0135 133.0 59.204399 34.0 63.4925 34.0 71.013603 51.0 72.014702 38.0 72.992897 96.0 75.008499 82.0 76.022499 920.0 79.957001 58.0 85.029297 330.0 85.405403 39.0 86.4664 39.0 89.024002 58.0 92.0644 46.0 99.008499 88.0 103.003601 150.0 107.533096 39.0 113.024399 999.0 115.003998 42.0 117.019501 58.0 124.739403 41.0 129.019608 69.0 163.197495 40.0 169.123703 113.0 175.024506 230.0 189.120697 39.0 193.035095 696.0 194.117706 50.0 195.346497 39.0 199.501999 45.0 235.042404 43.0 236.525497 47.0 246.153397 228.0 278.07019 98.0 279.078705 75.0 280.086609 74.0 422.132202 94.0 422.183807 57.0 422.241089 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337078 PEPMASS=711.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 532.304 Da; putative annotation: N/A; putative formula: C30H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337078 SCANS=15539 50.477299 27.0 50.672798 28.0 59.012501 793.0 61.889 28.0 65.057297 27.0 71.012497 154.0 73.028198 92.0 73.496399 24.0 75.3517 28.0 85.028099 226.0 87.006897 29.0 89.023102 39.0 94.417 28.0 101.023201 193.0 103.038696 51.0 105.058701 33.0 112.442902 35.0 113.023102 67.0 124.015404 125.0 125.0233 37.0 143.034302 43.0 159.028793 35.0 161.044601 224.0 163.060303 43.0 218.216995 29.0 345.243805 74.0 380.767395 28.0 423.255188 49.0 459.274597 58.0 477.285004 338.0 605.333801 131.0 623.344482 237.0 665.35553 999.0 711.362122 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337079 PEPMASS=841.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 678.3257 Da; putative annotation: N/A; putative formula: C30H47N8O8P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337079 SCANS=15540 59.012501 78.0 71.012497 141.0 73.028198 213.0 81.033203 10.0 83.012497 92.0 85.028198 22.0 87.007599 12.0 89.023003 46.0 95.012001 10.0 97.028198 154.0 99.043503 14.0 101.023102 919.0 103.038597 79.0 113.023003 48.0 115.038803 73.0 119.033699 22.0 125.0233 29.0 131.033997 21.0 143.033798 211.0 145.049606 17.0 161.044495 999.0 163.060196 252.0 163.074005 12.0 205.071106 116.0 247.082108 404.0 265.093109 121.0 325.114197 353.0 469.258301 25.0 795.381226 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337080 PEPMASS=341.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (delta mass: 12.0364 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_17_neg:scan:3302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337080 SCANS=15541 216.989395 28.0 218.591995 29.0 236.996704 13.0 254.985504 42.0 283.061096 85.0 284.063507 15.0 300.991302 17.0 302.986298 21.0 311.056091 999.0 312.059601 197.0 313.061615 21.0 320.981415 17.0 322.991394 14.0 326.079712 559.0 327.082794 122.0 328.086487 16.0 340.981201 23.0 341.10321 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337081 PEPMASS=306.853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 145.8078 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:5629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337081 SCANS=15542 55.018299 24.0 57.034 20.0 59.013302 334.0 71.002701 12.0 71.013496 999.0 73.029198 358.0 75.0084 18.0 83.013603 91.0 85.029297 407.0 87.008598 31.0 89.0243 53.0 95.013802 74.0 97.029404 21.0 99.008698 153.0 101.0243 686.0 113.0243 609.0 116.906998 567.0 125.0243 24.0 129.019196 17.0 143.034805 32.0 159.0298 103.0 161.045395 224.0 189.040405 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337082 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 50.1968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:11959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337082 SCANS=15543 53.740898 146.0 59.0131 536.0 60.1362 195.0 63.548302 196.0 66.175598 187.0 67.1912 206.0 71.013199 765.0 71.762703 154.0 73.028801 155.0 76.803398 202.0 78.958504 999.0 85.029099 252.0 86.384697 197.0 88.801003 189.0 89.023697 213.0 96.969398 202.0 96.992401 172.0 101.0242 986.0 103.365898 168.0 113.024399 381.0 125.023903 251.0 140.382706 199.0 150.746201 186.0 169.014099 561.0 239.8396 185.0 262.573212 196.0 267.701294 217.0 273.111603 226.0 309.481415 183.0 349.108185 216.0 359.824402 208.0 516.362488 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337083 PEPMASS=449.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 276.2088 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:12625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337083 SCANS=15544 52.0294 100.0 52.065701 70.0 53.0406 73.0 54.703499 78.0 56.625099 78.0 57.153702 68.0 58.2799 75.0 68.745499 89.0 73.0289 100.0 83.0495 145.0 93.034103 881.0 94.979897 101.0 95.526703 76.0 97.045502 81.0 111.044899 670.0 112.048698 110.0 112.985397 530.0 116.7052 85.0 124.689499 104.0 125.863297 92.0 126.514397 92.0 132.422195 94.0 137.0242 999.0 142.525208 78.0 149.044296 93.0 152.995697 255.0 155.034805 420.0 158.108704 94.0 171.102295 96.0 173.045197 213.0 174.955994 105.0 178.184204 93.0 181.040802 92.0 194.195099 92.0 201.113205 169.0 223.095993 177.0 293.214691 113.0 313.239105 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337084 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337084 SCANS=15545 50.0182 142.0 50.345699 149.0 59.012798 842.0 61.328899 151.0 71.012901 999.0 72.992203 274.0 73.028397 331.0 75.007599 385.0 83.013 268.0 85.028603 828.0 87.007896 391.0 89.0233 430.0 96.959297 694.0 97.028801 306.0 99.008003 296.0 101.023697 375.0 113.023102 940.0 115.039803 212.0 116.706398 169.0 124.672699 208.0 125.0242 186.0 127.039101 307.0 129.054794 206.0 141.017395 169.0 143.526505 156.0 163.061401 194.0 220.506699 375.0 220.532501 474.0 277.093292 280.0 303.1409 223.0 471.136414 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337085 PEPMASS=595.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 426.1315 Da; putative annotation: N/A; putative formula: C23H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337085 SCANS=15546 57.033901 63.0 65.002701 200.0 83.013702 113.0 93.034401 23.0 95.013901 16.0 107.013901 381.0 109.029404 52.0 117.034897 29.0 119.050201 70.0 120.996597 19.0 121.029602 20.0 123.045197 23.0 124.016502 28.0 125.024399 433.0 131.013702 22.0 133.029404 61.0 135.045303 967.0 137.0242 26.0 139.039703 20.0 145.029602 86.0 149.024094 25.0 150.032394 16.0 151.003693 999.0 152.011703 31.0 153.019302 37.0 161.024506 146.0 165.0186 17.0 173.059692 24.0 175.003693 38.0 175.039795 32.0 176.011993 19.0 177.018799 38.0 178.998505 30.0 189.055893 27.0 201.054993 20.0 215.071396 33.0 217.050201 41.0 259.060608 96.0 271.061096 38.0 285.041504 66.0 287.056305 848.0 303.050995 34.0 307.082397 116.0 323.077087 41.0 435.166901 17.0 459.093811 23.0 567.150513 94.0 577.133972 21.0 595.145874 465.0 595.281677 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337086 PEPMASS=887.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 738.2704 Da; putative annotation: N/A; putative formula: C44H34N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337086 SCANS=15547 71.012802 248.0 79.2173 96.0 89.023201 431.0 101.0233 213.0 113.023201 545.0 128.0345 392.0 131.033997 721.0 148.291794 100.0 149.0448 453.0 203.054703 103.0 235.914597 100.0 245.066605 309.0 263.077911 580.0 335.099213 283.0 381.921295 95.0 395.118408 296.0 455.141388 394.0 467.139801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337087 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 130.0269 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337087 SCANS=15548 56.316101 33.0 59.012699 549.0 68.206802 44.0 71.012703 264.0 72.991997 96.0 73.028503 51.0 75.007698 168.0 81.426498 45.0 83.012497 41.0 85.028198 133.0 87.008003 211.0 89.023399 239.0 96.968597 67.0 101.023102 167.0 105.018303 102.0 111.007698 59.0 112.1483 37.0 113.023201 130.0 116.034203 260.0 117.0177 51.0 117.037903 205.0 128.034393 176.0 129.0186 211.0 131.033295 66.0 133.013107 39.0 147.028793 84.0 153.943497 33.0 161.044205 40.0 189.039703 63.0 189.060104 38.0 195.051697 41.0 219.0495 57.0 219.210999 36.0 227.625107 43.0 237.061798 178.0 261.116486 52.0 279.047302 148.0 279.073303 999.0 279.234711 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337088 PEPMASS=971.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 468.153 Da; putative annotation: N/A; putative formula: C24H24N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337088 SCANS=15549 71.013 166.0 81.698898 117.0 85.028503 132.0 89.023499 251.0 101.0233 150.0 113.023697 224.0 128.034698 109.0 131.034607 252.0 149.044998 314.0 198.186203 118.0 220.479004 342.0 229.255096 110.0 306.20929 133.0 323.098785 161.0 395.115906 204.0 455.135193 162.0 467.141388 290.0 527.161926 999.0 532.036987 109.0 587.181091 354.0 599.181519 267.0 617.371094 134.0 659.206726 412.0 719.231323 179.0 739.275208 137.0 932.664978 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337089 PEPMASS=451.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 302.0923 Da; putative annotation: N/A; putative formula: C13H19O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337089 SCANS=15550 58.602299 223.0 59.012402 777.0 70.276299 569.0 70.280197 391.0 71.012299 321.0 72.991997 197.0 89.0233 507.0 96.958702 221.0 99.007401 426.0 101.0233 371.0 149.0439 432.0 156.617294 272.0 217.658096 238.0 273.169891 237.0 395.016388 274.0 408.394287 288.0 415.160492 999.0 451.135315 781.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337090 PEPMASS=215.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067154 Decanedioic acid|Sebacic acid (delta mass: 14.0161 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:22_Lab_33_A45M_Neg_MS2_3_28_07_2021:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337090 SCANS=15551 57.025398 111.0 57.034599 111.0 57.0369 111.0 69.033798 111.0 69.038101 111.0 71.049202 222.0 71.055199 111.0 79.954399 111.0 80.900703 111.0 80.915398 111.0 81.035698 222.0 83.048698 111.0 83.050499 111.0 83.054199 111.0 87.044899 111.0 95.953903 111.0 96.961098 111.0 107.308403 111.0 109.072403 111.0 111.079697 111.0 111.081902 111.0 111.084 111.0 111.085098 111.0 113.097801 111.0 127.114197 111.0 137.090698 111.0 137.0979 333.0 139.078796 111.0 139.098099 111.0 139.106506 222.0 139.112503 999.0 139.114899 444.0 139.117294 222.0 151.004105 111.0 154.063995 111.0 156.060196 111.0 169.156799 111.0 170.950607 111.0 171.090698 111.0 182.492905 111.0 183.101303 333.0 183.105392 333.0 183.1082 111.0 183.109604 111.0 183.117798 111.0 189.946396 111.0 210.580597 111.0 215.131607 111.0 215.155502 111.0 215.169006 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337091 PEPMASS=241.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 92.0763 Da; putative annotation: N/A; putative formula: C6H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:4288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337091 SCANS=15552 43.014999 82.0 55.012901 82.0 58.004601 71.0 59.009701 411.0 59.725498 71.0 59.936401 71.0 61.0173 165.0 61.983898 82.0 67.016899 71.0 71.010696 247.0 72.008904 71.0 73.018997 82.0 75.533401 71.0 84.019798 82.0 84.987503 71.0 87.031197 71.0 89.019501 247.0 89.136299 71.0 91.014297 82.0 92.028 82.0 94.024696 71.0 94.358803 71.0 95.0084 71.0 96.977402 71.0 98.036301 71.0 98.998802 71.0 99.945 71.0 101.012802 82.0 103.019897 82.0 106.0373 999.0 107.045502 82.0 113.0214 71.0 114.967598 82.0 119.040001 82.0 120.055801 165.0 121.029404 165.0 130.993301 82.0 134.070602 609.0 137.009201 82.0 147.041794 82.0 149.049301 247.0 153.082596 71.0 158.9561 165.0 181.062302 82.0 182.954498 71.0 197.118301 247.0 213.133499 71.0 214.018707 71.0 225.037506 71.0 241.118607 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337092 PEPMASS=727.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 566.171 Da; putative annotation: N/A; putative formula: C33H32N2OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:5910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337092 SCANS=15553 59.012501 130.0 59.012901 218.0 59.013302 258.0 59.013802 184.0 71.011803 153.0 71.012398 452.0 71.012901 772.0 71.013496 999.0 71.014099 770.0 71.014603 446.0 71.015198 137.0 73.028702 136.0 73.029297 167.0 73.0298 125.0 83.012703 118.0 83.013397 176.0 83.014099 162.0 85.028503 186.0 85.029198 264.0 85.029999 225.0 85.030701 135.0 89.023003 146.0 89.023804 233.0 89.024597 243.0 89.025398 160.0 97.028503 152.0 97.029404 181.0 97.030296 128.0 101.022697 284.0 101.023697 468.0 101.024696 534.0 101.025597 369.0 101.026604 193.0 113.021797 122.0 113.022903 230.0 113.024002 332.0 113.0252 300.0 113.026299 186.0 119.0345 125.0 119.035698 119.0 161.039993 123.0 161.042007 335.0 161.0439 565.0 161.045898 695.0 161.047806 512.0 161.049698 287.0 179.053696 200.0 179.056 260.0 179.058197 200.0 221.067001 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337093 PEPMASS=460.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 281.1253 Da; putative annotation: N/A; putative formula: C11H11N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E11:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337093 SCANS=15554 52.805698 99.0 53.510399 99.0 59.0131 331.0 71.013199 440.0 78.998398 94.0 83.013199 98.0 85.029198 148.0 89.023903 266.0 101.0243 447.0 110.648003 114.0 113.024498 173.0 161.045197 202.0 161.2276 99.0 165.092499 431.0 166.063705 326.0 166.095703 350.0 170.900299 112.0 171.913895 114.0 181.087097 999.0 273.56601 111.0 327.144104 171.0 328.149689 392.0 460.189911 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337094 PEPMASS=218.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 57.0659 Da; putative annotation: N/A; putative formula: C2H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_C:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337094 SCANS=15555 97.064499 13.0 146.023605 16.0 161.047195 577.0 162.050705 20.0 163.111603 40.0 165.0914 21.0 174.127701 12.0 188.070602 62.0 190.122894 64.0 191.107101 691.0 192.110703 33.0 202.086807 21.0 203.094604 454.0 204.098007 30.0 216.102707 119.0 217.110504 64.0 218.084 16.0 218.118301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337095 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 374.1215 Da; putative annotation: N/A; putative formula: C16H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337095 SCANS=15556 50.019299 107.0 51.309101 129.0 53.7635 108.0 59.012299 619.0 63.119999 157.0 69.895302 123.0 71.012199 501.0 83.964203 124.0 85.027901 184.0 89.022903 999.0 115.750999 158.0 124.087402 148.0 125.023102 361.0 130.542801 150.0 149.044006 224.0 174.206604 150.0 203.825699 155.0 245.802704 156.0 256.122589 144.0 293.090515 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337096 PEPMASS=517.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 338.1709 Da; putative annotation: N/A; putative formula: C15H26N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_13:scan:3347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337096 SCANS=15557 57.468601 26.0 57.472301 16.0 59.012798 147.0 71.012802 284.0 72.991798 13.0 73.028397 74.0 75.007401 15.0 83.012497 14.0 85.028397 87.0 87.007401 15.0 89.0233 351.0 95.013 23.0 97.028198 15.0 99.007698 458.0 101.0233 227.0 112.984497 25.0 113.0233 308.0 114.026604 12.0 114.054901 16.0 119.033798 80.0 125.0233 12.0 125.059303 11.0 131.033997 60.0 139.075394 22.0 143.033997 36.0 149.044495 148.0 151.0755 71.0 152.083206 242.0 153.091003 335.0 154.093796 12.0 159.0289 28.0 161.044495 238.0 179.055099 30.0 191.055298 199.0 205.122604 321.0 206.1259 17.0 223.133194 122.0 233.066193 23.0 365.145386 22.0 385.186096 191.0 386.190094 15.0 516.28479 123.0 517.22699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337097 PEPMASS=220.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 59.003 Da; putative annotation: N/A; putative formula: H2N3O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RZM_GW-11047-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run534:scan:5154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337097 SCANS=15558 50.894798 59.0 51.131302 59.0 56.6348 59.0 58.867401 68.0 59.013199 878.0 60.725399 68.0 61.1437 65.0 66.166496 62.0 69.237701 62.0 70.615898 72.0 71.013397 768.0 72.522003 84.0 72.9925 99.0 73.029099 120.0 75.008301 86.0 81.034401 84.0 83.013496 83.0 83.737503 75.0 85.029198 355.0 87.0084 187.0 89.024002 181.0 101.024399 999.0 107.261101 88.0 113.024399 374.0 131.035004 133.0 136.923294 74.0 139.001297 156.0 150.585693 76.0 161.045303 359.0 200.656906 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337098 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A45M_Neg_MS2_rep3:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337098 SCANS=15559 59.013401 999.0 71.013298 545.0 72.9925 197.0 73.0289 242.0 78.958504 138.0 80.9645 464.0 85.028801 318.0 87.008102 140.0 89.023697 402.0 96.959297 158.0 99.007896 207.0 101.023499 302.0 110.0242 127.0 112.039398 172.0 113.023499 333.0 115.039299 128.0 122.060402 141.0 131.034302 165.0 136.039597 164.0 138.055496 169.0 140.034607 868.0 146.418396 226.0 146.426804 270.0 146.435806 416.0 146.444504 247.0 146.452606 158.0 163.039398 132.0 163.060593 660.0 163.075897 168.0 164.070801 266.0 164.107407 153.0 164.894501 154.0 178.272797 269.0 189.102203 151.0 190.086304 479.0 207.076096 173.0 207.112595 586.0 208.097198 126.0 223.918793 142.0 233.091995 173.0 251.054001 130.0 251.089798 133.0 251.102295 880.0 251.139099 169.0 295.046295 434.0 295.092102 715.0 295.100189 513.0 295.118011 213.0 295.130707 222.0 295.153687 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337099 PEPMASS=306.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 43.8996 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_2-neg_2ndbatch:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337099 SCANS=15560 96.998802 18.0 100.8769 16.0 130.992004 12.0 142.906998 20.0 162.963806 27.0 181.059692 17.0 187.134003 16.0 202.850601 70.0 205.088394 16.0 207.036407 33.0 208.988693 53.0 213.008301 25.0 219.083801 41.0 221.165695 11.0 225.017807 79.0 225.820801 23.0 228.916397 253.0 230.981003 34.0 232.947098 16.0 235.169495 17.0 238.865601 12.0 245.147095 52.0 246.114304 29.0 246.913605 639.0 248.011002 19.0 249.121307 13.0 260.9245 14.0 262.061188 85.0 263.057098 656.0 264.11319 21.0 265.262909 10.0 266.953796 80.0 268.963989 35.0 269.912109 10.0 271.020508 57.0 273.226898 27.0 274.113708 14.0 276.943512 46.0 279.10379 45.0 284.427612 27.0 285.074097 28.0 286.93811 189.0 288.033997 63.0 288.945404 999.0 289.837006 36.0 291.834198 20.0 306.197113 112.0 307.108704 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337100 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 166.0637 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_068:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337100 SCANS=15561 57.033298 583.0 58.028599 186.0 59.0126 852.0 68.507004 165.0 70.1213 158.0 71.012299 267.0 71.049004 261.0 72.991798 861.0 73.028 578.0 75.0075 193.0 80.964104 392.0 83.049202 323.0 85.028 484.0 85.063103 179.0 87.007202 999.0 87.043503 298.0 89.023201 302.0 95.048897 240.0 97.027199 265.0 97.064003 266.0 99.008003 213.0 99.043297 368.0 101.023102 260.0 109.027802 199.0 109.064003 267.0 111.0438 423.0 113.022797 336.0 113.058899 180.0 115.038498 309.0 121.064102 324.0 123.044098 231.0 123.080101 429.0 125.022697 202.0 125.059097 418.0 127.039001 307.0 137.059494 420.0 137.095795 175.0 139.074799 323.0 147.080902 299.0 151.076096 313.0 153.090393 187.0 163.0746 170.0 165.056503 196.0 165.091904 314.0 169.048798 188.0 183.063797 232.0 191.106201 418.0 209.116302 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337101 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337101 SCANS=15562 54.4216 22.0 55.702599 20.0 59.009602 39.0 59.012501 756.0 69.032898 25.0 71.012497 574.0 85.028 34.0 87.007301 42.0 89.023003 999.0 101.023003 340.0 108.067497 23.0 113.023201 336.0 119.033798 385.0 131.034302 43.0 143.034195 95.0 159.064499 33.0 161.045197 66.0 163.491104 28.0 168.1409 25.0 179.055496 193.0 197.068497 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337102 PEPMASS=467.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ginnalin B (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337102 SCANS=15563 73.029099 11.0 101.0242 12.0 108.020798 68.0 109.028603 73.0 113.023903 19.0 123.008003 44.0 124.015602 87.0 125.023499 125.0 141.408295 11.0 151.002701 80.0 151.038895 11.0 152.010406 326.0 153.018204 104.0 168.005295 32.0 168.998093 18.0 169.013199 381.0 173.531097 63.0 173.550201 104.0 193.984604 44.0 211.024902 13.0 313.055115 132.0 314.059906 16.0 315.071014 233.0 316.074493 21.0 423.092194 332.0 424.095306 32.0 449.070007 38.0 467.081696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337103 PEPMASS=380.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 171.0626 Da; putative annotation: N/A; putative formula: C2H5N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:4358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337103 SCANS=15564 91.293198 65.0 92.513802 73.0 127.188698 72.0 142.682007 80.0 208.073303 112.0 208.164505 71.0 209.081497 999.0 223.204803 141.0 237.076401 200.0 246.417297 69.0 263.093811 105.0 280.979187 77.0 291.041504 71.0 291.124908 121.0 305.142487 70.0 306.148407 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337104 PEPMASS=834.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00185 PE 34:2 (delta mass: 120.0212 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085865:QExHF03_HPLC_0000547:scan:6286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337104 SCANS=15565 64.556801 12.0 78.959099 44.0 96.969704 83.0 117.892799 10.0 125.789703 12.0 140.012207 16.0 152.995895 75.0 225.556396 10.0 253.217499 328.0 281.248688 999.0 283.264099 150.0 303.486694 26.0 310.920685 10.0 312.548798 10.0 327.233704 38.0 337.241211 11.0 419.257202 124.0 437.26889 55.0 450.263214 64.0 463.226807 20.0 531.987488 10.0 667.476379 12.0 697.46228 11.0 713.025208 41.0 714.509216 265.0 747.498718 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337105 PEPMASS=496.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 276.0846 Da; putative annotation: N/A; putative formula: C11H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337105 SCANS=15566 51.608501 32.0 55.135899 69.0 59.013599 296.0 64.524002 35.0 66.2416 42.0 71.013702 171.0 74.4683 39.0 77.141602 38.0 82.616997 40.0 83.014297 41.0 85.029404 108.0 87.008698 127.0 89.0243 184.0 90.629501 39.0 91.114502 42.0 100.040398 572.0 101.0243 450.0 101.030701 60.0 113.024399 393.0 113.9058 44.0 119.035004 325.0 128.035294 102.0 129.020599 47.0 137.6073 45.0 142.050797 57.0 157.014099 154.0 160.061203 118.0 168.285904 42.0 178.111298 46.0 189.767105 41.0 211.108994 67.0 231.087204 521.0 256.131592 91.0 275.077515 722.0 318.595001 117.0 323.171997 76.0 339.168488 76.0 367.165405 59.0 398.140289 74.0 416.148285 75.0 434.204407 73.0 478.194885 114.0 496.210297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337106 PEPMASS=482.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 289.1162 Da; putative annotation: N/A; putative formula: C12H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337106 SCANS=15567 53.574402 23.0 54.796101 20.0 56.693501 25.0 59.013599 415.0 71.010002 31.0 71.013702 371.0 73.029297 40.0 82.952797 28.0 84.024597 26.0 85.029404 242.0 87.003601 32.0 87.008598 374.0 89.024399 246.0 90.840797 28.0 92.062798 36.0 95.013603 35.0 100.040298 787.0 101.0243 590.0 103.039902 108.0 109.210098 24.0 113.016197 43.0 113.0243 999.0 115.0037 46.0 117.523697 28.0 119.034798 551.0 129.019501 37.0 131.034805 96.0 139.003494 29.0 140.367996 26.0 142.050903 64.0 157.013901 253.0 160.061798 114.0 175.024506 248.0 197.067505 34.0 198.4375 28.0 202.072693 44.0 217.071396 575.0 217.091095 47.0 220.082703 44.0 261.06131 894.0 264.341888 26.0 482.151611 686.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337107 PEPMASS=187.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E2:scan:57 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337107 SCANS=15568 55.018299 10.0 57.034 13.0 59.013199 45.0 69.034103 21.0 71.013199 38.0 71.049698 54.0 72.992599 72.0 73.028603 14.0 75.008301 12.0 80.964699 18.0 81.034203 94.0 83.013397 25.0 83.049797 13.0 85.0289 14.0 87.008499 45.0 96.9692 15.0 97.029404 18.0 97.065697 24.0 99.008698 130.0 99.045097 527.0 99.081299 13.0 113.024597 59.0 115.003998 25.0 115.040001 95.0 119.035202 23.0 124.989304 14.0 125.024498 999.0 125.060997 79.0 125.097198 66.0 127.040298 13.0 134.937103 10.0 139.003799 13.0 143.035095 157.0 143.071503 46.0 144.029999 12.0 157.014206 15.0 169.014603 37.0 169.051498 26.0 187.024902 244.0 187.060501 45.0 187.098007 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337108 PEPMASS=248.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 81.0247 Da; putative annotation: N/A; putative formula: C4H3NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_18:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337108 SCANS=15569 59.012699 130.0 59.023998 18.0 62.2537 10.0 79.9561 38.0 80.964104 310.0 82.028702 246.0 91.054001 13.0 96.9589 80.0 99.924599 42.0 100.0392 194.0 108.0205 98.0 116.927299 14.0 123.043999 557.0 123.070602 10.0 124.047401 116.0 125.023201 55.0 147.044006 102.0 149.023193 31.0 152.010406 119.0 153.014893 32.0 157.966904 15.0 160.042694 15.0 162.058701 13.0 164.070602 766.0 164.110992 11.0 165.074493 45.0 167.000198 14.0 167.033905 999.0 167.076797 13.0 168.038696 212.0 168.064301 11.0 169.013199 252.0 169.037292 23.0 186.091507 111.0 188.037201 38.0 199.977707 21.0 203.001297 56.0 204.005096 25.0 228.989594 14.0 230.996597 32.0 246.991196 171.0 247.995499 128.0 248.026901 10.0 248.061096 32.0 248.092102 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337109 PEPMASS=997.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 836.4051 Da; putative annotation: N/A; putative formula: C53H52N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337109 SCANS=15570 71.012802 403.0 73.028397 209.0 75.1502 46.0 83.012802 64.0 85.028603 60.0 87.007599 67.0 87.8918 56.0 89.0233 425.0 90.040199 57.0 97.028198 107.0 97.654701 55.0 98.034401 58.0 99.126404 52.0 101.0233 999.0 103.038902 57.0 113.0233 405.0 115.039101 99.0 119.033897 233.0 131.033997 116.0 132.532303 53.0 143.033997 213.0 161.044693 201.0 179.055405 72.0 205.070694 205.0 218.335007 87.0 221.065796 96.0 247.081696 82.0 432.193115 58.0 459.907898 58.0 463.26889 90.0 481.281189 86.0 522.519287 54.0 625.323303 72.0 643.330322 328.0 778.729187 59.0 789.388184 143.0 805.388123 113.0 951.441772 977.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337110 PEPMASS=249.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337110 SCANS=15571 59.013199 20.0 71.013298 24.0 72.992599 19.0 73.028999 48.0 75.008301 999.0 76.011597 29.0 83.049797 12.0 85.029198 25.0 87.0084 46.0 88.0401 25.0 89.024101 23.0 93.034302 85.0 97.029404 11.0 99.008598 20.0 99.044899 14.0 101.024498 13.0 103.0037 20.0 111.008797 29.0 111.045197 52.0 113.024498 13.0 129.019394 41.0 133.014297 11.0 135.030106 12.0 137.024399 24.0 143.035095 15.0 155.035095 36.0 173.045303 294.0 174.048996 28.0 249.061707 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337111 PEPMASS=197.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337111 SCANS=15572 58.5355 16.0 59.3666 19.0 60.6945 16.0 62.813599 17.0 65.002602 51.0 68.997704 55.0 69.033897 35.0 71.013397 38.0 79.0186 36.0 81.034203 71.0 85.029099 247.0 89.099503 16.0 89.697601 17.0 95.013702 301.0 99.008698 19.0 106.042702 19.0 108.021698 999.0 109.029404 471.0 113.024101 22.0 121.029602 27.0 123.008698 238.0 125.024399 32.0 137.024307 21.0 153.019302 984.0 178.998505 230.0 196.991196 24.0 197.009003 466.0 197.061005 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337112 PEPMASS=595.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 416.1481 Da; putative annotation: N/A; putative formula: C23H28O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337112 SCANS=15573 52.3046 132.0 55.817402 180.0 57.2267 165.0 59.012501 756.0 65.860802 160.0 71.012497 486.0 73.040604 146.0 78.957703 273.0 89.023003 469.0 101.023003 438.0 113.023102 356.0 128.014496 159.0 132.400803 150.0 159.438507 154.0 193.782806 170.0 200.159103 158.0 200.460007 152.0 217.048492 159.0 355.084991 233.0 357.098602 347.0 369.100098 570.0 385.127197 199.0 401.125397 296.0 415.143188 350.0 417.573914 180.0 527.146484 218.0 565.190979 395.0 577.195129 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337113 PEPMASS=617.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 448.1186 Da; putative annotation: N/A; putative formula: C27H12N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337113 SCANS=15574 57.169399 38.0 59.013901 363.0 67.018997 58.0 68.995796 999.0 71.013802 139.0 73.029602 247.0 78.959198 166.0 79.018898 51.0 83.013802 147.0 85.066002 579.0 93.449402 39.0 95.013603 66.0 96.969597 111.0 97.029297 42.0 101.024399 57.0 107.013702 269.0 111.346497 43.0 112.985497 237.0 113.024696 60.0 113.060898 100.0 115.040001 60.0 123.008904 506.0 124.016899 260.0 125.024498 676.0 137.024506 51.0 139.0401 78.0 141.019897 55.0 151.003693 338.0 167.346695 45.0 169.014496 973.0 183.029999 198.0 211.024994 229.0 256.5867 48.0 291.279602 46.0 313.05661 150.0 313.15271 44.0 313.704895 50.0 331.069885 96.0 345.083191 260.0 373.077698 725.0 484.995789 51.0 485.126099 64.0 503.140015 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337114 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 328.1314 Da; putative annotation: N/A; putative formula: C11H26N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D8:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337114 SCANS=15575 51.219898 72.0 53.5406 67.0 55.1208 76.0 59.013199 583.0 63.523602 78.0 66.052399 76.0 70.888802 77.0 71.013298 301.0 74.829002 78.0 85.029297 133.0 89.0242 349.0 93.906898 88.0 94.425903 85.0 95.357002 84.0 97.253601 75.0 101.024696 121.0 116.394096 109.0 119.035004 94.0 135.044998 165.0 187.097702 122.0 312.786591 91.0 327.124786 302.0 341.139008 100.0 344.125885 145.0 359.150391 999.0 491.192993 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337115 PEPMASS=280.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 101.8523 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B2:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337115 SCANS=15576 53.039799 50.0 53.311501 56.0 59.012402 560.0 59.7472 58.0 61.986801 69.0 71.012299 452.0 71.816704 50.0 73.027802 60.0 89.023003 521.0 96.958603 999.0 98.9739 52.0 101.022903 507.0 102.9561 50.0 112.9841 893.0 113.0233 122.0 118.4814 57.0 119.033401 72.0 128.957993 82.0 131.0354 81.0 131.044998 542.0 145.060898 238.0 161.044495 616.0 221.066895 739.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337116 PEPMASS=251.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D12:scan:57 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337116 SCANS=15577 53.6819 92.0 53.708698 84.0 59.013302 684.0 60.8181 105.0 61.8395 82.0 62.832199 91.0 69.583801 90.0 71.013496 414.0 72.992599 749.0 73.029198 262.0 75.008499 387.0 75.452797 91.0 78.829903 118.0 78.958801 129.0 80.965103 137.0 85.029503 299.0 87.008598 433.0 87.498497 105.0 89.024498 685.0 94.926498 119.0 97.029404 116.0 99.008904 161.0 101.024597 458.0 103.0037 199.0 105.019501 331.0 110.9217 154.0 111.0093 295.0 113.025002 241.0 119.035202 196.0 119.049797 102.0 127.004204 287.0 129.020294 172.0 131.035202 194.0 133.014801 273.0 135.029907 511.0 149.009293 999.0 149.125702 112.0 152.987503 145.0 163.025894 157.0 163.040497 155.0 164.9328 138.0 170.890305 626.0 179.056396 127.0 189.005295 223.0 207.0336 194.0 231.786102 126.0 251.042404 417.0 251.078796 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337117 PEPMASS=623.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 426.1894 Da; putative annotation: N/A; putative formula: C21H30O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H4:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337117 SCANS=15578 59.0131 100.0 71.013199 84.0 72.345001 10.0 73.0289 20.0 83.013199 12.0 85.0289 26.0 85.267403 14.0 89.024002 61.0 101.0242 76.0 107.013802 15.0 109.029404 22.0 113.024498 46.0 118.924301 12.0 119.034897 24.0 121.029404 116.0 123.008698 27.0 124.0168 22.0 125.024803 13.0 127.003502 19.0 132.658096 12.0 137.024002 64.0 138.031799 56.0 139.040298 30.0 153.055695 287.0 168.006607 24.0 181.014404 53.0 181.050201 18.0 182.022903 75.0 183.029907 153.0 196.037094 17.0 197.045502 999.0 211.0625 23.0 219.065903 12.0 225.040497 74.0 239.056305 134.0 285.063202 20.0 385.166504 12.0 431.31839 15.0 443.193298 73.0 532.204407 15.0 579.244202 81.0 591.124084 15.0 591.2052 67.0 623.233276 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337118 PEPMASS=667.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aigialomycin D (delta mass: 334.1612 Da; putative annotation: N/A; putative formula: C12H18N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G8_RG8_01_8506:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337118 SCANS=15579 145.065002 26.0 163.077606 10.0 188.052994 11.0 189.056 37.0 217.050995 30.0 289.141907 16.0 315.124115 20.0 333.135193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337119 PEPMASS=717.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 360.2328 Da; putative annotation: N/A; putative formula: C21H33N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337119 SCANS=15580 51.393902 10.0 81.132401 10.0 103.2006 11.0 179.108902 10.0 245.154907 18.0 253.218094 19.0 255.234604 12.0 286.873199 11.0 313.218811 271.0 339.195709 13.0 357.208313 999.0 550.867615 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337120 PEPMASS=267.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:rice_01mgmL_neg:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337120 SCANS=15581 52.021599 17.0 70.992302 15.0 72.792099 22.0 106.042099 24.0 107.049202 429.0 107.056999 34.0 121.028198 36.0 131.773605 18.0 151.0392 999.0 160.515305 19.0 161.531204 17.0 176.964905 27.0 178.979095 18.0 199.097504 26.0 221.093094 66.0 222.970901 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337121 PEPMASS=503.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 324.0746 Da; putative annotation: N/A; putative formula: C17H12N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run561:scan:5589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337121 SCANS=15582 59.0131 96.0 71.013397 118.0 78.958603 400.0 85.029297 13.0 87.008499 46.0 89.024101 202.0 96.969398 50.0 101.024399 135.0 113.024399 76.0 119.034798 55.0 131.034607 13.0 143.034698 27.0 149.045395 10.0 161.045898 49.0 179.056 259.0 221.066605 107.0 240.027298 18.0 281.088806 13.0 282.038208 276.0 300.048615 75.0 323.097809 25.0 341.109314 29.0 503.119904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337122 PEPMASS=189.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid - 40.0 eV (delta mass: 36.0139 Da; putative annotation: N/A; putative formula: C2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337122 SCANS=15583 71.014198 134.0 73.029701 68.0 76.5158 50.0 86.061699 72.0 87.009598 205.0 94.496597 65.0 96.870903 58.0 99.009804 315.0 99.0466 76.0 101.025497 238.0 105.7239 58.0 109.030701 281.0 113.025597 76.0 127.041 99.0 145.050705 64.0 151.039902 73.0 151.059906 105.0 153.018799 367.0 170.725296 58.0 171.028503 73.0 171.801605 66.0 189.005005 55.0 189.033997 999.0 189.053894 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337123 PEPMASS=326.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:PB_2023_07_04_NEG:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337123 SCANS=15584 61.758202 14.0 64.469902 12.0 109.677002 12.0 163.980804 14.0 220.681595 29.0 220.706696 33.0 254.117905 71.0 255.090195 30.0 257.071014 15.0 264.167389 20.0 270.114014 41.0 279.857391 48.0 282.179291 41.0 283.085114 108.0 298.10849 999.0 326.103699 288.0 326.149994 16.0 326.167786 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337124 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C9H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337124 SCANS=15585 55.108898 138.0 58.625301 162.0 59.0126 886.0 66.948997 135.0 67.9804 161.0 71.012398 555.0 72.991798 506.0 75.792 129.0 78.249702 157.0 85.028099 971.0 86.487701 143.0 87.0075 295.0 89.022903 183.0 93.625801 147.0 95.012398 150.0 99.007301 345.0 113.023003 881.0 120.926102 139.0 136.924698 149.0 147.494797 142.0 188.107895 154.0 193.035294 200.0 232.073196 363.0 247.059906 326.0 247.097702 999.0 271.365692 195.0 328.860199 151.0 337.709198 186.0 423.1297 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337125 PEPMASS=861.551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 602.5288 Da; putative annotation: N/A; putative formula: C40H66N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337125 SCANS=15586 78.959099 999.0 80.963303 17.0 96.969597 193.0 152.995895 236.0 223.001495 78.0 241.011993 287.0 242.015396 21.0 243.016296 17.0 259.0224 20.0 279.233093 31.0 280.236389 31.0 281.24881 302.0 282.252197 48.0 283.264587 295.0 284.2677 25.0 285.271301 13.0 297.037994 26.0 419.257202 27.0 581.306824 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337126 PEPMASS=530.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 342.0969 Da; putative annotation: N/A; putative formula: C17H26O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337126 SCANS=15587 96.0457 212.0 142.046997 194.0 144.067307 195.0 170.044998 141.0 187.075806 222.0 188.056 999.0 188.099304 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337127 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-3-E066_IR002__275:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337127 SCANS=15588 54.6591 69.0 59.012199 613.0 59.0149 66.0 71.012199 999.0 73.027802 304.0 85.027802 368.0 87.007103 168.0 89.022697 136.0 96.8237 66.0 101.022903 451.0 113.022797 178.0 125.023399 150.0 161.044098 410.0 235.081696 460.0 319.829712 94.0 351.10849 85.0 367.12439 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337128 PEPMASS=521.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 180.0411 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337128 SCANS=15589 50.334202 80.0 50.977299 71.0 51.415501 66.0 51.986698 70.0 56.730999 63.0 57.413898 63.0 57.4193 60.0 59.012299 185.0 60.871601 74.0 61.986801 294.0 71.012299 280.0 77.651802 65.0 85.028198 237.0 87.512199 78.0 89.022903 290.0 89.417099 77.0 90.988297 70.0 91.795502 118.0 91.801697 297.0 92.206497 73.0 101.022903 231.0 102.061996 73.0 113.022903 289.0 119.034103 88.0 135.044098 213.0 137.022995 217.0 151.0289 77.0 151.038696 460.0 179.033798 153.0 197.0448 228.0 246.698395 98.0 253.071304 999.0 255.067505 77.0 295.082703 202.0 313.091492 497.0 475.14389 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337129 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 354.1164 Da; putative annotation: N/A; putative formula: C13H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337129 SCANS=15590 75.031197 33.0 85.029198 142.0 89.0242 347.0 101.024498 783.0 103.040199 226.0 113.024498 452.0 119.035103 189.0 127.040497 58.0 131.035202 34.0 143.035004 156.0 145.050507 80.0 161.046097 174.0 163.061203 999.0 170.022705 64.0 179.056107 408.0 200.262497 36.0 205.071503 306.0 221.066605 808.0 263.078705 133.0 265.092987 79.0 307.104706 48.0 325.114899 184.0 358.756104 41.0 367.124512 935.0 393.937805 39.0 517.146912 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337130 PEPMASS=187.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 18.0703 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC03_Hilic_neg:scan:5038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337130 SCANS=15591 65.996902 28.0 68.013298 56.0 71.014397 100.0 71.049896 428.0 77.011299 30.0 83.050201 417.0 97.027496 250.0 115.037201 854.0 122.942001 75.0 125.062302 511.0 125.0998 284.0 132.050903 117.0 133.029694 78.0 145.054001 204.0 146.0755 41.0 148.967804 124.0 150.970398 999.0 151.043793 333.0 160.052307 171.0 166.974304 241.0 166.982605 109.0 168.976501 374.0 169.048401 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337131 PEPMASS=563.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 384.1778 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337131 SCANS=15592 51.347198 93.0 57.0345 125.0 59.013901 999.0 68.739197 117.0 68.995697 593.0 71.013901 846.0 73.029701 139.0 78.959099 492.0 85.029404 493.0 89.024399 465.0 91.462196 168.0 96.969704 443.0 101.0243 244.0 112.985703 394.0 113.024696 860.0 131.0354 191.0 152.085297 214.0 153.092194 576.0 157.889099 142.0 161.045502 302.0 183.152496 151.0 205.124298 310.0 223.133499 156.0 240.200806 158.0 385.185089 168.0 456.234589 184.0 462.482605 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337132 PEPMASS=635.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 486.1594 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337132 SCANS=15593 56.904499 183.0 59.012901 218.0 64.761597 170.0 71.012703 205.0 84.137802 178.0 86.243698 178.0 87.490601 168.0 88.986702 229.0 89.0233 999.0 90.628304 170.0 91.672302 199.0 101.023499 197.0 118.677002 211.0 131.033997 549.0 157.141296 166.0 185.590103 220.0 186.177902 178.0 220.925995 299.0 244.474503 208.0 306.196411 193.0 631.127014 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337133 PEPMASS=555.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 376.2099 Da; putative annotation: N/A; putative formula: C18H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337133 SCANS=15594 50.894699 28.0 53.381901 28.0 59.012501 319.0 67.591698 109.0 67.595596 95.0 68.6175 26.0 71.012497 245.0 83.343803 27.0 85.028099 48.0 87.007202 53.0 89.023003 518.0 96.998901 37.0 101.023201 93.0 105.249702 28.0 113.022797 179.0 125.0233 360.0 125.032501 43.0 131.033997 147.0 143.033707 435.0 149.044495 379.0 161.0448 288.0 164.865402 28.0 179.055206 224.0 179.760895 27.0 197.1539 190.0 203.055603 35.0 215.164703 398.0 245.064697 56.0 293.088013 885.0 311.098297 761.0 353.1091 999.0 359.207397 82.0 491.251801 49.0 496.709595 33.0 509.259308 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337134 PEPMASS=1216.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347790-02!2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid (delta mass: 508.3641 Da; putative annotation: N/A; putative formula: C25H53N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_BA8_01_3071:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337134 SCANS=15595 74.023804 66.0 100.000198 13.0 116.035301 117.0 117.022697 14.0 138.055893 548.0 139.058304 12.0 140.032593 11.0 156.067001 20.0 158.0448 364.0 182.013901 26.0 182.045105 761.0 183.043304 53.0 200.055206 637.0 201.0578 54.0 455.319702 10.0 520.742493 13.0 708.434204 999.0 709.434509 296.0 710.437683 27.0 713.043091 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337135 PEPMASS=391.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 210.0721 Da; putative annotation: N/A; putative formula: C4H6N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337135 SCANS=15596 43.682701 23.0 43.6894 64.0 45.650398 18.0 79.957603 31.0 80.965302 21.0 83.014 41.0 93.034798 222.0 96.960197 716.0 99.082298 24.0 123.045502 17.0 125.061897 40.0 129.092697 34.0 139.039902 74.0 152.011902 35.0 165.019394 38.0 166.026993 153.0 178.028107 29.0 179.035706 22.0 179.071594 18.0 181.050995 999.0 183.139099 80.0 189.055695 18.0 193.050705 246.0 195.066895 28.0 195.140106 20.0 196.073898 31.0 201.114594 19.0 207.030396 55.0 208.072495 18.0 209.080093 24.0 245.081604 20.0 247.1353 27.0 250.084 144.0 251.129196 25.0 254.059494 18.0 263.128998 46.0 265.145813 44.0 269.080597 17.0 279.122101 26.0 287.092804 884.0 293.134399 28.0 294.138611 46.0 295.229309 24.0 299.095795 20.0 308.126892 132.0 309.069397 33.0 313.239014 171.0 325.186615 25.0 374.282104 40.0 375.287109 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337136 PEPMASS=341.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 130.0283 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337136 SCANS=15597 57.0336 163.0 59.012798 999.0 69.033501 161.0 71.012802 560.0 72.992104 402.0 73.028503 422.0 73.330002 146.0 73.385101 139.0 78.958 221.0 79.956398 224.0 80.964203 284.0 83.012901 197.0 85.028397 549.0 86.023804 162.0 87.007896 267.0 89.0233 209.0 96.959099 415.0 99.007896 272.0 100.039497 186.0 101.023399 553.0 102.026901 150.0 111.007797 260.0 113.023399 338.0 123.175301 143.0 127.039299 202.0 129.018402 502.0 137.096497 155.0 147.080795 175.0 150.055405 204.0 151.076004 158.0 161.0448 212.0 165.091599 197.0 166.122894 269.0 191.071198 178.0 191.106705 141.0 192.066696 154.0 192.102203 144.0 210.951706 327.0 235.097595 149.0 253.109406 226.0 263.077911 814.0 297.022888 164.0 297.098114 341.0 339.129211 181.0 340.069305 383.0 340.104706 426.0 340.134003 173.0 341.051514 201.0 341.08609 907.0 341.125214 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337137 PEPMASS=932.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 623.9442 Da; putative annotation: N/A; putative formula: C28H20N2O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-GM_n:scan:4542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337137 SCANS=15598 78.958298 14.0 83.0131 127.0 85.028603 29.0 87.007896 966.0 87.0131 17.0 88.011299 20.0 89.023598 140.0 94.029099 16.0 96.044601 20.0 97.028603 39.0 98.060097 41.0 100.039497 62.0 101.023598 143.0 108.044502 25.0 109.028603 42.0 112.039398 54.0 113.023598 140.0 114.055099 17.0 115.003197 22.0 119.034302 75.0 125.023903 23.0 126.055199 133.0 131.034103 19.0 136.039795 22.0 138.054901 71.0 139.039703 21.0 140.070999 18.0 142.050003 140.0 143.034302 43.0 150.054993 38.0 154.0504 231.0 161.0448 36.0 166.050705 15.0 168.066299 70.0 170.045303 122.0 179.055298 35.0 180.066101 26.0 184.061005 18.0 194.045105 15.0 202.071198 26.0 215.763596 26.0 221.065704 16.0 290.087891 999.0 290.142792 16.0 291.091614 93.0 308.296509 22.0 364.122009 21.0 493.174194 17.0 581.180603 45.0 592.566284 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337138 PEPMASS=969.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3-Ethenyl-2-(.beta.-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl)acetic acid (delta mass: 566.1852 Da; putative annotation: N/A; putative formula: C26H35N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337138 SCANS=15599 68.997803 18.0 69.034103 56.0 71.013397 206.0 72.992599 23.0 85.029198 21.0 87.008499 18.0 89.0242 403.0 95.013802 13.0 95.050102 11.0 99.008698 16.0 101.024399 236.0 113.024399 130.0 119.034897 195.0 121.029404 55.0 127.040001 16.0 131.035004 25.0 143.035004 46.0 147.044998 11.0 149.045303 20.0 153.055695 11.0 161.045593 61.0 179.056198 296.0 179.070206 14.0 191.034897 12.0 197.082199 20.0 223.061203 284.0 333.082214 11.0 359.135101 18.0 371.098694 13.0 403.124603 999.0 565.176819 27.0 969.309814 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337139 PEPMASS=380.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 183.0559 Da; putative annotation: N/A; putative formula: C7H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337139 SCANS=15600 78.012901 32.0 79.960197 29.0 80.9674 11.0 96.960098 44.0 106.009499 25.0 121.029099 288.0 121.041702 27.0 123.006897 54.0 124.006401 85.0 138.032196 114.0 153.054993 479.0 166.998901 31.0 168.034195 284.0 182.023407 131.0 197.012405 62.0 197.044403 999.0 222.034607 12.0 233.098007 62.0 250.051605 38.0 251.114502 147.0 380.088013 32.0 380.118011 16.0 380.134491 63.0 380.174805 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337140 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 68.0623 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337140 SCANS=15601 59.012901 325.0 71.012901 307.0 73.028801 198.0 73.490402 99.0 85.028603 227.0 87.007599 117.0 89.023102 181.0 101.023598 393.0 129.917404 123.0 134.690002 91.0 145.049698 117.0 163.060394 999.0 173.945908 114.0 221.361206 163.0 248.974197 362.0 249.0401 335.0 249.072006 294.0 249.130203 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337141 PEPMASS=765.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 424.1213 Da; putative annotation: N/A; putative formula: C29H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337141 SCANS=15602 73.027802 20.0 85.029099 13.0 89.022202 26.0 97.028603 20.0 101.021103 79.0 102.022202 13.0 113.019501 13.0 143.029495 83.0 144.036407 13.0 161.045303 999.0 162.045593 198.0 179.053894 168.0 180.052002 46.0 201.034195 13.0 225.038696 20.0 243.048203 55.0 263.078003 62.0 264.082001 50.0 281.089996 38.0 282.096985 20.0 285.057587 13.0 303.067688 98.0 323.105499 13.0 341.108612 560.0 342.108612 270.0 345.0784 26.0 363.080597 87.0 401.127899 20.0 402.1362 26.0 405.106506 20.0 423.1026 49.0 465.126099 50.0 483.134186 13.0 507.140015 13.0 525.150085 33.0 543.160095 20.0 585.172485 98.0 624.208496 20.0 627.175476 33.0 645.196472 57.0 683.256287 13.0 684.233887 50.0 705.195374 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337142 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 380.2562 Da; putative annotation: N/A; putative formula: C22H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:11636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337142 SCANS=15603 59.013302 503.0 59.617901 179.0 60.499802 177.0 64.5075 171.0 71.013298 287.0 72.087097 183.0 72.680199 197.0 74.244499 203.0 79.564003 246.0 83.740997 298.0 84.693398 180.0 88.300598 197.0 89.0242 999.0 89.289398 191.0 99.0354 201.0 101.024101 426.0 105.929901 215.0 112.152496 234.0 112.985603 780.0 113.024597 303.0 113.512398 200.0 119.035103 228.0 129.569107 204.0 131.0354 245.0 149.0457 333.0 174.956299 446.0 190.928497 373.0 295.913086 212.0 309.3862 234.0 317.84259 252.0 353.065613 221.0 369.196014 269.0 382.688995 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337143 PEPMASS=210.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337143 SCANS=15604 66.033699 10.0 78.033401 36.0 81.020699 17.0 92.0131 13.0 94.028397 25.0 96.044197 168.0 106.028603 84.0 107.036598 15.0 108.044502 15.0 109.0159 13.0 110.023499 278.0 120.044502 14.0 121.064598 12.0 122.023399 31.0 122.059998 63.0 124.039101 57.0 136.002502 24.0 148.039307 12.0 148.076004 16.0 149.070999 19.0 150.018707 999.0 151.050293 15.0 164.070999 18.0 165.054703 20.0 166.050095 74.0 166.086594 22.0 167.070694 12.0 192.029495 36.0 209.822296 12.0 210.0401 209.0 210.0746 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337144 PEPMASS=543.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 362.1211 Da; putative annotation: N/A; putative formula: C15H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337144 SCANS=15605 54.486599 101.0 59.013901 999.0 69.0345 122.0 71.013901 361.0 73.029503 253.0 80.542999 110.0 85.029503 207.0 87.008499 103.0 91.459702 470.0 91.516403 115.0 101.024803 208.0 103.314003 107.0 103.657402 121.0 109.029503 164.0 113.0252 148.0 125.024597 250.0 134.807007 131.0 161.046097 175.0 163.0616 376.0 229.202393 132.0 300.999207 200.0 307.104187 382.0 325.114014 450.0 389.580994 145.0 468.366486 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337145 PEPMASS=315.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run187:scan:2817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337145 SCANS=15606 93.0345 36.0 124.016701 23.0 152.011597 64.0 165.019394 10.0 165.055695 11.0 166.027206 90.0 178.998703 18.0 180.0065 29.0 181.050598 94.0 189.055603 12.0 190.998505 10.0 193.014404 25.0 194.022095 44.0 202.078796 75.0 202.095901 18.0 202.100601 11.0 209.045593 577.0 221.045593 52.0 297.076904 14.0 315.087402 999.0 315.107086 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337146 PEPMASS=975.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385695-01_C21H28O13_alpha-D-Glucopyranoside, beta-L-fructofuranosyl 6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 488.1568 Da; putative annotation: N/A; putative formula: C21H33N2O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8355:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337146 SCANS=15607 117.035103 33.0 119.050697 83.0 145.0298 682.0 146.035706 20.0 161.059097 30.0 163.039993 364.0 164.042694 12.0 177.057007 11.0 205.052505 75.0 235.061996 40.0 265.072296 107.0 307.084412 76.0 325.098114 20.0 487.14801 999.0 488.148895 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337147 PEPMASS=351.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:11888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337147 SCANS=15608 55.018002 49.0 57.033798 50.0 58.5919 46.0 61.497898 54.0 64.937897 41.0 65.038902 236.0 65.527901 53.0 71.0495 306.0 81.912201 45.0 85.0653 48.0 87.044701 115.0 88.281403 46.0 97.065498 746.0 102.3582 43.0 106.235603 45.0 119.086403 72.0 121.065697 930.0 122.069099 91.0 124.561996 63.0 125.096901 427.0 132.640594 50.0 135.081497 81.0 136.084702 66.0 141.128403 45.0 142.177704 47.0 148.956894 49.0 169.964401 50.0 171.102203 60.0 171.875107 47.0 178.191803 45.0 185.118103 999.0 186.121597 104.0 191.056 270.0 193.232498 75.0 209.118393 345.0 209.154907 124.0 210.121704 54.0 211.134003 475.0 212.137299 111.0 235.133896 921.0 236.138 167.0 250.152893 86.0 287.16449 51.0 289.180908 135.0 299.49881 54.0 307.191193 325.0 309.170898 164.0 328.514404 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337148 PEPMASS=775.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 388.2153 Da; putative annotation: N/A; putative formula: C25H28N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3074:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337148 SCANS=15609 177.092499 17.0 203.066101 14.0 205.087006 289.0 369.210999 15.0 387.216888 999.0 388.22049 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337149 PEPMASS=1063.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Violaceic acid (delta mass: 776.1612 Da; putative annotation: N/A; putative formula: C40H32N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_BA7_01_3323:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337149 SCANS=15610 78.425102 68.0 81.163597 20.0 119.012802 97.0 137.022797 999.0 140.879807 39.0 175.047806 72.0 177.025803 95.0 187.043304 109.0 211.044907 134.0 215.064804 59.0 227.042404 121.0 244.067902 28.0 255.040207 293.0 256.030701 41.0 287.056305 884.0 288.060913 90.0 295.231415 68.0 305.179504 121.0 315.285889 59.0 329.06601 78.0 335.062012 61.0 571.150879 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337150 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 73.9888 Da; putative annotation: N/A; putative formula: C4H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337150 SCANS=15611 118.939102 375.0 121.027702 883.0 122.036697 507.0 125.024803 641.0 137.066193 537.0 148.052094 279.0 149.060196 700.0 210.961304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337151 PEPMASS=499.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 158.0746 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337151 SCANS=15612 57.033501 446.0 57.278999 187.0 59.013 563.0 71.012703 381.0 72.992203 387.0 73.028603 999.0 75.007797 398.0 83.012901 208.0 85.028297 298.0 87.007896 336.0 87.044098 323.0 89.023697 242.0 95.013397 199.0 95.049301 237.0 97.028503 439.0 99.007797 391.0 99.044403 287.0 101.023697 245.0 101.701401 198.0 109.028397 271.0 111.044098 310.0 113.023499 316.0 115.039101 189.0 123.044403 444.0 125.023598 356.0 139.039307 276.0 149.059692 269.0 167.071106 251.0 175.075806 220.0 177.054306 281.0 181.086807 226.0 193.086899 185.0 195.066605 226.0 200.257401 190.0 221.081207 261.0 225.765396 405.0 269.118408 222.0 301.108398 221.0 408.701904 238.0 467.201111 203.0 499.190613 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337152 PEPMASS=537.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 196.1643 Da; putative annotation: N/A; putative formula: C13H24O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337152 SCANS=15613 53.383801 22.0 56.707699 23.0 59.012901 65.0 62.271198 27.0 71.013 59.0 83.013 77.0 85.028702 26.0 87.008003 161.0 89.023499 109.0 93.676102 24.0 95.332703 24.0 101.023598 83.0 107.799896 23.0 110.925797 22.0 113.023399 179.0 115.0756 999.0 118.884102 24.0 119.033997 40.0 123.1409 26.0 125.0233 33.0 126.867996 24.0 129.091202 175.0 143.033997 59.0 157.086304 67.0 161.044907 76.0 179.055893 59.0 213.678207 29.0 215.756104 30.0 215.769608 79.0 227.118896 28.0 231.655594 24.0 245.129501 27.0 303.498596 75.0 323.098999 136.0 326.187805 43.0 341.108612 283.0 353.321198 25.0 410.6633 28.0 439.181488 261.0 491.26651 432.0 537.341675 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337153 PEPMASS=453.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 304.1883 Da; putative annotation: N/A; putative formula: C15H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337153 SCANS=15614 55.0182 48.0 57.033798 55.0 59.013302 254.0 62.3811 34.0 64.982597 38.0 71.013397 600.0 73.0289 125.0 73.421303 41.0 73.427399 43.0 83.013496 164.0 85.029099 201.0 89.0242 256.0 97.029701 45.0 101.024399 554.0 109.029503 694.0 109.4263 51.0 111.008904 72.0 113.024597 127.0 131.035095 151.0 143.035294 56.0 149.045395 74.0 161.045593 133.0 165.001495 79.0 165.0186 112.0 179.034897 65.0 192.996094 461.0 195.066895 77.0 212.476501 44.0 215.074402 46.0 225.077805 74.0 233.066101 64.0 234.810394 45.0 280.436798 43.0 299.326508 50.0 321.191986 808.0 373.059601 236.0 417.139496 127.0 453.019409 63.0 453.234497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337154 PEPMASS=281.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 63.9609 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337154 SCANS=15615 88.039597 879.0 127.053299 241.0 128.035507 999.0 137.071198 125.0 155.081802 933.0 181.062805 288.0 199.070099 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337155 PEPMASS=475.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337155 SCANS=15616 55.018101 12.0 57.033798 26.0 59.0131 999.0 61.8204 10.0 71.013298 199.0 72.992599 15.0 73.028999 31.0 83.013496 25.0 85.028999 112.0 86.000504 13.0 87.0084 24.0 89.024101 66.0 93.034203 15.0 93.909103 10.0 95.013603 22.0 96.959702 11.0 97.029602 11.0 99.0084 18.0 101.0243 125.0 113.024399 78.0 117.033997 12.0 119.035004 22.0 119.049599 16.0 135.045105 21.0 143.034805 20.0 149.024796 11.0 159.029404 31.0 161.045593 231.0 179.057098 15.0 207.082993 11.0 253.180893 38.0 295.061493 27.0 389.126587 19.0 409.565491 10.0 415.233185 320.0 475.142487 57.0 475.234985 17.0 475.379089 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337156 PEPMASS=611.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 270.1834 Da; putative annotation: N/A; putative formula: C15H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337156 SCANS=15617 50.141701 34.0 59.012501 50.0 59.325001 37.0 71.012299 126.0 83.012398 172.0 87.007401 114.0 87.043701 758.0 89.023003 109.0 95.0606 39.0 101.023201 59.0 113.023201 272.0 119.033401 60.0 120.2174 43.0 122.4123 42.0 143.033997 133.0 161.044907 99.0 171.138199 999.0 179.055298 52.0 229.6866 43.0 241.699905 39.0 323.097595 264.0 341.108093 156.0 406.867096 50.0 411.150604 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337157 PEPMASS=1230.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00639 PG 32:2 (delta mass: 513.2822 Da; putative annotation: N/A; putative formula: C40H35NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_B1_NEG:scan:5282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337157 SCANS=15618 53.890701 10.0 78.959099 26.0 79.7192 16.0 94.668999 11.0 146.047699 10.0 152.995804 79.0 171.006607 28.0 210.053406 28.0 253.217407 999.0 254.222595 21.0 279.232788 271.0 281.248108 15.0 463.246002 13.0 481.25589 17.0 490.29541 104.0 592.688599 10.0 717.471008 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337158 PEPMASS=240.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_A10_723:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337158 SCANS=15619 58.7304 63.0 61.004101 62.0 63.475899 69.0 68.013496 325.0 72.227798 75.0 108.045601 301.0 150.056 88.0 152.035202 999.0 192.067001 303.0 202.166199 83.0 206.555801 75.0 210.077805 120.0 240.086395 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337159 PEPMASS=445.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 243.0996 Da; putative annotation: N/A; putative formula: C13H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337159 SCANS=15620 59.013901 25.0 61.988499 18.0 73.029602 36.0 78.918999 21.0 79.073402 12.0 98.865997 13.0 106.605202 12.0 108.475502 14.0 153.120407 14.0 153.150208 16.0 153.204803 15.0 153.225998 12.0 153.585007 11.0 179.107407 15.0 181.556107 12.0 185.820007 13.0 202.078796 999.0 203.082397 148.0 206.430298 14.0 281.004089 29.0 301.010895 30.0 313.182098 17.0 313.21759 17.0 321.018005 22.0 324.410889 13.0 325.180206 28.0 357.171387 17.0 357.206909 31.0 369.171814 39.0 369.206604 15.0 377.161591 19.0 380.977386 26.0 383.185913 26.0 383.2211 18.0 401.161407 35.0 401.197296 93.0 401.233704 51.0 409.190002 26.0 413.124695 15.0 413.159485 25.0 445.11319 28.0 445.151886 96.0 445.186707 345.0 445.223694 343.0 445.255798 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337160 PEPMASS=823.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 208.0838 Da; putative annotation: N/A; putative formula: C12H17O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_RG4_01_8390:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337160 SCANS=15621 89.023201 26.0 101.020798 15.0 117.029404 14.0 119.049301 172.0 143.037796 14.0 145.031097 20.0 161.044495 28.0 163.039307 999.0 164.044098 24.0 177.013 14.0 179.054901 134.0 185.064194 24.0 198.031403 10.0 211.0401 11.0 213.054703 70.0 228.012299 16.0 229.046997 16.0 239.035797 29.0 245.082108 23.0 257.041107 16.0 261.053009 11.0 271.061005 19.0 289.071289 98.0 391.120087 20.0 435.113586 20.0 453.119812 39.0 615.174072 476.0 616.179688 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337161 PEPMASS=390.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 82.0045 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337161 SCANS=15622 59.0168 74.0 61.987701 64.0 74.020699 64.0 79.960899 64.0 83.0131 64.0 87.006401 999.0 87.327797 64.0 90.120903 64.0 98.064102 74.0 99.007103 64.0 100.040398 149.0 101.025398 74.0 108.014297 64.0 119.030403 223.0 120.630302 64.0 126.0569 64.0 141.011398 223.0 142.017899 74.0 143.985794 149.0 169.0065 223.0 170.036606 298.0 173.014694 64.0 174.016205 64.0 181.013199 64.0 181.651001 64.0 188.941193 64.0 192.015503 74.0 210.039993 372.0 224.028 64.0 228.947403 64.0 242.984695 64.0 245.999603 64.0 251.962494 64.0 294.895691 74.0 302.121704 64.0 308.099091 223.0 366.914795 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337162 PEPMASS=604.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 425.3503 Da; putative annotation: N/A; putative formula: C25H47NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D5:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337162 SCANS=15623 50.979801 182.0 51.7542 189.0 59.0131 943.0 59.0359 204.0 62.635101 190.0 71.013298 510.0 89.0243 999.0 91.917801 221.0 101.0243 564.0 119.0355 274.0 158.026199 226.0 196.914795 228.0 309.31601 407.0 337.311493 239.0 380.354095 566.0 395.79129 235.0 424.345398 386.0 462.067413 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337163 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 23.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S093:scan:11335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337163 SCANS=15624 122.060097 403.0 123.060303 608.0 150.057404 333.0 185.111694 248.0 186.121307 498.0 187.063095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337164 PEPMASS=393.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 62.0023 Da; putative annotation: N/A; putative formula: C2H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337164 SCANS=15625 72.991699 414.0 80.963898 46.0 114.054901 28.0 137.060303 15.0 165.055496 43.0 180.067093 15.0 197.044601 13.0 239.145004 23.0 257.155701 32.0 273.114197 91.0 303.161499 177.0 331.114807 14.0 331.125397 14.0 331.156494 952.0 347.18869 43.0 349.168091 24.0 393.194794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337165 PEPMASS=185.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337165 SCANS=15626 57.038601 253.0 81.036301 502.0 99.043602 999.0 113.024696 652.0 125.023598 374.0 139.042496 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337166 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337166 SCANS=15627 123.043602 14.0 134.036194 13.0 146.037399 23.0 149.061005 30.0 151.038803 18.0 161.024506 29.0 161.059692 16.0 162.031006 13.0 163.040405 31.0 164.046997 14.0 165.055496 35.0 177.018295 13.0 177.055496 22.0 178.026199 12.0 179.071198 59.0 181.049194 20.0 192.041595 20.0 193.050095 36.0 207.066193 22.0 211.059601 11.0 254.058105 19.0 255.066299 16.0 268.073212 10.0 269.081604 167.0 270.090698 37.0 281.081787 13.0 283.095886 33.0 284.104706 44.0 285.114105 11.0 298.084808 33.0 310.083496 17.0 313.108307 108.0 325.107788 11.0 328.095612 29.0 343.1185 999.0 355.117798 17.0 373.129486 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337167 PEPMASS=562.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 383.2416 Da; putative annotation: N/A; putative formula: C19H33N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337167 SCANS=15628 59.014301 390.0 71.013802 642.0 72.017502 117.0 73.0298 321.0 74.036499 106.0 85.0299 256.0 89.024498 250.0 101.0252 508.0 113.024902 386.0 116.928902 214.0 161.047195 351.0 258.955688 234.0 259.958099 252.0 285.042999 121.0 329.092407 151.0 341.977509 383.0 357.982605 178.0 399.982605 228.0 460.338104 132.0 530.155029 328.0 543.989624 224.0 562.311096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337168 PEPMASS=407.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 198.0088 Da; putative annotation: N/A; putative formula: C9H11O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337168 SCANS=15629 57.033001 103.0 59.0121 33.0 70.466301 22.0 71.012199 32.0 80.846497 22.0 84.019997 43.0 85.022598 31.0 85.023598 18.0 85.027901 999.0 92.108299 61.0 92.113297 29.0 99.946404 21.0 115.002403 27.0 124.746101 27.0 129.017807 153.0 135.043396 54.0 146.478302 22.0 147.0289 202.0 171.349304 27.0 179.034897 28.0 191.019196 261.0 202.095993 25.0 261.643005 29.0 369.173187 25.0 370.846497 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337169 PEPMASS=708.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isocitric acid (delta mass: 517.0946 Da; putative annotation: N/A; putative formula: C26H19N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:5664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337169 SCANS=15630 54.2794 23.0 56.501598 28.0 63.667801 27.0 70.455399 29.0 70.752197 28.0 70.8405 26.0 83.538498 31.0 85.028 105.0 92.110001 34.0 99.488403 28.0 111.007401 999.0 112.010597 153.0 118.872498 32.0 129.018097 90.0 134.950607 26.0 148.280197 35.0 154.996994 200.0 156.001205 34.0 173.008194 457.0 174.011597 126.0 191.019394 264.0 192.022003 59.0 429.031586 37.0 488.517914 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337170 PEPMASS=357.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089766:B8AB:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337170 SCANS=15631 54.384399 30.0 56.4767 37.0 57.0331 38.0 57.420101 31.0 70.290802 37.0 71.049301 200.0 74.023399 52.0 84.060204 41.0 104.504402 42.0 105.264801 39.0 112.985001 151.0 121.0289 123.0 130.983398 52.0 134.036804 243.0 141.052704 78.0 146.961105 94.0 149.096497 114.0 158.977798 158.0 162.269394 55.0 174.955307 430.0 177.091599 179.0 183.011398 216.0 199.007202 230.0 217.674606 43.0 221.081497 843.0 222.085495 61.0 227.0383 47.0 241.054993 49.0 255.071106 68.0 269.084503 106.0 277.919495 47.0 283.101105 118.0 349.997894 46.0 356.161499 145.0 357.142914 61.0 357.174591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337171 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 178.0464 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_17:scan:4082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337171 SCANS=15632 59.012699 528.0 59.0718 46.0 68.994499 56.0 71.012604 138.0 73.028397 178.0 85.028297 97.0 89.023201 354.0 101.023201 999.0 103.039101 302.0 104.906998 62.0 112.984299 114.0 119.033798 180.0 128.7267 50.0 139.8694 48.0 145.049194 64.0 163.060196 897.0 165.017899 73.0 176.769806 58.0 216.988998 281.0 236.995804 270.0 254.984894 71.0 300.9888 98.0 316.62851 55.0 340.981598 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337172 PEPMASS=497.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 338.1542 Da; putative annotation: N/A; putative formula: C20H23N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_506:scan:7335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337172 SCANS=15633 52.065498 72.0 61.9879 208.0 65.039299 66.0 75.391899 81.0 81.0345 88.0 87.645699 90.0 91.055298 175.0 95.210602 76.0 96.534599 73.0 104.760201 77.0 105.820801 78.0 107.050499 149.0 115.055603 108.0 117.034302 116.0 119.050301 392.0 121.029701 101.0 121.566498 89.0 130.042496 999.0 131.0504 708.0 131.384995 75.0 133.065994 222.0 143.050293 662.0 145.029495 135.0 145.065903 214.0 147.045395 178.0 157.030701 100.0 158.037399 327.0 159.045395 256.0 168.995102 76.0 171.045197 398.0 180.058701 85.0 183.046204 109.0 185.033493 523.0 187.039795 139.0 193.065994 105.0 222.068802 212.0 223.077301 240.0 230.074402 139.0 231.080994 180.0 247.076904 131.0 247.192795 84.0 248.084 119.0 257.419495 76.0 291.967987 87.0 343.332397 68.0 402.110199 80.0 442.410706 67.0 462.957611 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337173 PEPMASS=708.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 529.3979 Da; putative annotation: N/A; putative formula: C29H55NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096909_n:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337173 SCANS=15634 51.178398 136.0 55.891602 130.0 56.782501 131.0 59.012299 818.0 59.694 141.0 60.398998 123.0 61.487 141.0 61.9091 125.0 61.986698 609.0 71.012199 658.0 72.3088 139.0 77.527496 142.0 89.022697 999.0 101.022797 417.0 112.984596 168.0 119.033699 296.0 128.853394 151.0 171.102203 270.0 179.056198 219.0 212.176804 186.0 266.398102 152.0 365.391113 193.0 382.333801 495.0 636.879395 206.0 662.451294 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337174 PEPMASS=383.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 234.1106 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337174 SCANS=15635 55.017601 55.0 59.012501 369.0 60.9655 35.0 71.012604 397.0 73.028099 161.0 75.0075 46.0 76.448196 45.0 79.9561 36.0 83.012497 87.0 85.028198 189.0 89.023003 136.0 95.012604 56.0 95.078598 41.0 99.0075 103.0 101.023003 296.0 113.023003 117.0 117.063004 46.0 125.022797 36.0 149.044601 53.0 160.8414 96.0 161.044098 141.0 169.464706 38.0 191.858795 49.0 214.356506 48.0 244.650208 41.0 251.113495 672.0 251.593399 49.0 269.560211 44.0 383.060211 66.0 383.106598 41.0 383.155701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337175 PEPMASS=589.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 410.3545 Da; putative annotation: N/A; putative formula: C29H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:21152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337175 SCANS=15636 59.018002 172.0 59.0284 53.0 71.014 36.0 71.023003 160.0 89.026802 966.0 101.028198 278.0 113.024902 156.0 119.035301 724.0 119.047096 38.0 143.036102 124.0 149.043198 84.0 161.046799 44.0 179.055603 676.0 277.187714 29.0 279.225708 173.0 280.272095 58.0 281.247711 115.0 309.205688 30.0 311.221985 289.0 313.228394 91.0 322.279602 185.0 325.242096 62.0 578.481506 124.0 589.200012 585.0 589.365112 84.0 589.374329 230.0 589.394104 188.0 589.416687 479.0 589.437927 355.0 589.466675 999.0 589.496277 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337176 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 372.1777 Da; putative annotation: N/A; putative formula: C12H29N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337176 SCANS=15637 59.012501 362.0 71.012398 360.0 72.991699 245.0 73.028099 92.0 83.012299 45.0 85.028099 175.0 87.007301 39.0 89.023003 459.0 91.800301 55.0 93.033096 67.0 101.023003 355.0 109.028 93.0 113.023003 205.0 119.033501 217.0 121.028198 128.0 123.0438 65.0 133.028198 165.0 133.049606 44.0 134.036499 68.0 135.043793 999.0 136.047302 58.0 137.0233 99.0 145.028503 40.0 151.039597 82.0 151.059906 216.0 160.015396 168.0 161.023193 637.0 161.044296 66.0 163.038803 46.0 165.127502 169.0 175.038803 234.0 177.018295 65.0 179.033905 262.0 179.054398 91.0 183.138 647.0 187.0392 60.0 193.050201 46.0 197.044296 164.0 197.1539 249.0 225.148804 66.0 227.128204 228.0 243.066101 44.0 255.065399 72.0 281.045593 140.0 281.081207 62.0 299.055389 110.0 313.113312 142.0 317.065308 98.0 361.294006 87.0 523.239929 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337177 PEPMASS=267.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 18.012 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337177 SCANS=15638 80.574402 17.0 144.913101 19.0 161.096893 22.0 165.786499 16.0 179.1082 127.0 205.087402 218.0 212.380905 17.0 223.096893 55.0 249.077896 999.0 249.136505 21.0 267.088287 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337178 PEPMASS=840.658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 661.6015 Da; putative annotation: N/A; putative formula: C42H79NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:5866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337178 SCANS=15639 59.013802 999.0 59.933498 164.0 71.013901 489.0 74.299004 144.0 89.024498 891.0 98.024902 683.0 101.024597 556.0 104.886902 159.0 110.066002 161.0 119.0354 308.0 253.218002 623.0 265.226013 179.0 337.347504 201.0 436.380402 911.0 486.429413 215.0 633.359924 167.0 642.581482 361.0 660.593323 269.0 680.256775 198.0 840.66217 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337179 PEPMASS=863.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 604.5448 Da; putative annotation: N/A; putative formula: C40H68N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Sept_m1:scan:2614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337179 SCANS=15640 78.954803 999.0 96.968697 193.0 115.9198 38.0 116.9272 51.0 152.994995 306.0 171.0056 17.0 223.0009 73.0 241.011597 282.0 242.015198 23.0 255.233093 42.0 259.022491 22.0 279.232697 38.0 280.236511 11.0 281.248505 416.0 282.252289 78.0 283.264404 488.0 284.267212 83.0 297.037811 10.0 305.248108 10.0 327.233093 52.0 419.256714 54.0 581.308105 32.0 861.545776 35.0 862.552673 37.0 863.566223 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337180 PEPMASS=338.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 165.0507 Da; putative annotation: N/A; putative formula: C3H11N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337180 SCANS=15641 57.033901 21.0 60.992401 13.0 64.9627 10.0 67.018303 104.0 68.021599 27.0 69.033897 12.0 71.013397 49.0 72.016602 12.0 72.992302 14.0 80.604103 12.0 81.034302 17.0 83.050003 15.0 85.029099 59.0 86.032898 13.0 86.822098 11.0 87.008598 23.0 87.1101 11.0 92.0681 26.0 93.034401 445.0 94.037697 291.0 100.516899 11.0 106.1912 13.0 109.029297 18.0 111.008698 15.0 111.0448 76.0 112.048401 49.0 119.050102 192.0 120.053497 188.0 127.039703 19.0 137.025101 61.0 138.027893 43.0 146.032303 17.0 147.029099 15.0 155.035004 58.0 156.038498 30.0 163.0401 153.0 164.043396 214.0 173.045395 999.0 174.048798 806.0 191.055893 86.0 192.059402 69.0 298.311096 11.0 303.310089 10.0 316.730713 11.0 338.0961 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337181 PEPMASS=502.858 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 323.8019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096841_n:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337181 SCANS=15642 59.012299 542.0 59.705002 68.0 71.012299 562.0 87.007301 156.0 87.333603 92.0 88.989403 104.0 89.022797 955.0 91.187401 94.0 92.926399 999.0 94.9235 832.0 101.022797 721.0 102.955498 474.0 103.483902 87.0 104.900902 77.0 104.952202 286.0 113.023003 315.0 119.0336 308.0 125.023499 94.0 138.496704 82.0 138.919296 177.0 140.916595 163.0 154.897293 307.0 156.894196 391.0 161.044495 291.0 162.958496 85.0 164.925797 425.0 166.923401 237.0 174.955307 238.0 179.055206 583.0 221.066406 360.0 222.893097 222.0 224.888504 252.0 230.839203 261.0 230.899704 191.0 234.859299 249.0 238.871506 185.0 240.867203 201.0 282.847992 149.0 297.405487 93.0 298.828186 267.0 383.121307 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337182 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 9.0333 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337182 SCANS=15643 53.0723 242.0 62.431499 290.0 62.509602 294.0 65.303101 286.0 74.877296 265.0 87.002899 571.0 109.029404 999.0 111.008698 627.0 126.0093 426.0 143.991592 304.0 153.020096 789.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337183 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0529 Da; putative annotation: 2'-Hydroxy-4'-methoxyacetophenone; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337183 SCANS=15644 57.034302 219.0 59.013699 604.0 61.225101 124.0 71.014 999.0 72.993202 563.0 75.008797 554.0 76.379097 136.0 79.957703 157.0 85.0299 892.0 87.0093 161.0 95.483002 130.0 99.009697 176.0 100.966202 138.0 113.025398 929.0 163.750504 181.0 185.119598 916.0 215.8013 165.0 223.552704 191.0 340.854706 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337184 PEPMASS=795.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 616.3992 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337184 SCANS=15645 59.012699 701.0 71.012802 475.0 73.028503 174.0 85.0084 103.0 85.028397 227.0 89.023201 702.0 90.5186 99.0 97.0895 97.0 101.023399 999.0 113.023499 457.0 119.033997 160.0 126.904198 186.0 143.033905 132.0 161.044601 296.0 190.239807 122.0 219.569794 713.0 219.656296 129.0 276.874512 97.0 303.151398 103.0 625.88208 140.0 666.235718 115.0 749.447083 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337185 PEPMASS=309.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 130.0264 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337185 SCANS=15646 57.033798 72.0 59.0131 130.0 61.1236 29.0 70.371696 21.0 71.013298 172.0 85.005402 22.0 89.024101 470.0 96.992996 576.0 101.0243 46.0 105.548698 24.0 106.075302 23.0 113.024498 84.0 119.034798 31.0 129.019302 999.0 129.055695 89.0 143.034698 55.0 149.045303 37.0 161.045303 59.0 171.327194 28.0 179.055893 443.0 216.261993 24.0 226.550507 27.0 237.056503 30.0 245.002304 25.0 246.957703 32.0 309.149109 59.0 309.178314 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337186 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 290.0775 Da; putative annotation: N/A; putative formula: C12H14N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337186 SCANS=15647 50.576401 27.0 51.039101 25.0 51.410599 28.0 53.3302 27.0 53.728001 23.0 59.012199 103.0 62.6912 30.0 70.2658 28.0 71.012299 265.0 73.027702 50.0 83.0121 41.0 85.027702 137.0 86.076401 30.0 87.006897 89.0 89.022903 162.0 92.9263 79.0 95.012199 36.0 95.505203 33.0 96.958801 52.0 97.027802 65.0 101.023003 358.0 102.955399 57.0 108.900497 185.0 113.022903 999.0 127.024002 41.0 127.038902 32.0 131.033005 54.0 143.0336 229.0 161.044205 614.0 163.060196 136.0 173.044601 140.0 191.055298 120.0 235.080307 41.0 253.310303 34.0 288.953308 38.0 325.114807 62.0 412.772705 34.0 415.145813 831.0 451.120514 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337187 PEPMASS=369.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 180.0595 Da; putative annotation: N/A; putative formula: C6H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_posneg:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337187 SCANS=15648 81.034203 95.0 81.034599 137.0 81.034897 121.0 85.029602 123.0 85.0299 115.0 108.021004 121.0 108.021599 193.0 108.022102 205.0 108.022598 137.0 109.028297 246.0 109.0289 512.0 109.029404 797.0 109.029999 807.0 109.030502 523.0 109.030998 253.0 125.0242 104.0 125.024902 113.0 127.039001 223.0 127.039597 389.0 127.040298 517.0 127.041 414.0 127.041702 244.0 127.042397 86.0 153.018707 90.0 153.019608 125.0 153.020493 104.0 161.046005 91.0 167.019806 107.0 167.020905 172.0 167.021896 187.0 167.022903 126.0 171.0271 133.0 171.028198 420.0 171.029205 741.0 171.030304 999.0 171.031403 814.0 171.032394 485.0 171.033493 180.0 179.054199 234.0 179.055298 426.0 179.056396 592.0 179.057602 501.0 179.058701 302.0 179.059906 118.0 189.037598 110.0 189.038803 270.0 189.0401 444.0 189.041306 509.0 189.042496 357.0 189.043793 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337188 PEPMASS=428.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 235.0291 Da; putative annotation: N/A; putative formula: C13H6N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337188 SCANS=15649 50.258999 60.0 55.214401 67.0 59.0135 228.0 60.285 63.0 60.850601 64.0 62.9939 73.0 71.013603 209.0 72.992897 150.0 85.029297 228.0 89.024399 156.0 95.013901 122.0 99.008499 94.0 103.0037 150.0 113.0243 999.0 114.027702 359.0 131.034607 148.0 133.014404 126.0 168.016907 99.0 170.070404 80.0 175.024506 157.0 193.034897 843.0 194.039398 290.0 206.029007 84.0 208.043106 111.0 213.913406 82.0 222.021393 114.0 428.183014 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337189 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 115.9879 Da; putative annotation: N/A; putative formula: CHN4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_58:scan:25843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337189 SCANS=15650 199.028198 354.0 199.0439 523.0 211.026901 418.0 230.366699 156.0 257.031403 414.0 271.048615 594.0 271.048615 999.0 271.051208 599.0 272.048706 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337190 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 364.2246 Da; putative annotation: N/A; putative formula: C21H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:11043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337190 SCANS=15651 52.3927 69.0 55.993999 67.0 59.013199 617.0 59.8633 74.0 71.013199 712.0 72.628998 70.0 81.688698 76.0 82.152 78.0 83.050201 70.0 83.873596 86.0 85.029198 170.0 88.832703 73.0 89.024101 999.0 91.913696 180.0 99.044998 80.0 101.0242 569.0 102.287399 73.0 112.985603 769.0 113.024399 645.0 119.034897 524.0 135.082397 82.0 161.045898 260.0 163.312805 86.0 179.056305 275.0 197.118301 93.0 207.139297 129.0 278.731598 85.0 472.139191 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337191 PEPMASS=391.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 1.9955 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A9:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337191 SCANS=15652 52.087299 47.0 53.1637 51.0 59.0131 513.0 61.6726 52.0 67.533401 67.0 71.013199 922.0 71.385902 58.0 73.0289 318.0 83.013298 157.0 84.650703 65.0 85.028999 490.0 85.2743 58.0 89.023903 390.0 99.008598 119.0 99.673599 62.0 101.024101 999.0 104.540497 58.0 110.906303 59.0 113.0242 514.0 120.2043 61.0 126.015099 63.0 131.699799 64.0 143.034302 80.0 145.124207 60.0 159.029999 131.0 161.045303 541.0 187.096802 73.0 209.1548 133.0 308.513611 75.0 371.208191 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337192 PEPMASS=323.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 174.0794 Da; putative annotation: N/A; putative formula: C10H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337192 SCANS=15653 50.290199 201.0 55.668499 245.0 57.483101 198.0 59.012699 550.0 71.012703 999.0 89.023201 856.0 101.023201 556.0 101.706703 265.0 113.023102 316.0 129.179092 258.0 131.033905 284.0 133.070602 243.0 174.955002 338.0 177.2043 231.0 188.0047 204.0 194.081497 605.0 207.086395 483.0 221.421402 397.0 279.134186 443.0 311.29599 242.0 312.55249 280.0 323.089386 381.0 323.13089 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337193 PEPMASS=214.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337193 SCANS=15654 59.013 214.0 59.013199 429.0 59.013401 643.0 59.013599 588.0 59.013802 350.0 59.014 130.0 66.033997 162.0 66.034302 280.0 66.0345 366.0 66.034798 284.0 66.035004 160.0 79.956398 148.0 79.956703 313.0 79.957001 491.0 79.957397 523.0 79.957703 347.0 79.958099 169.0 84.009003 140.0 84.009399 131.0 84.045197 129.0 84.045601 146.0 106.979897 187.0 106.980499 300.0 106.981003 326.0 106.981499 218.0 109.065102 214.0 109.065598 343.0 109.066101 336.0 109.066704 211.0 112.038902 126.0 112.039497 278.0 112.040001 438.0 112.040604 434.0 112.041199 274.0 122.059601 198.0 122.060303 348.0 122.060898 474.0 122.0616 404.0 122.062202 242.0 124.039398 249.0 124.0401 397.0 124.040802 383.0 124.041397 237.0 152.069107 140.0 152.070007 416.0 152.070801 737.0 152.071701 999.0 152.072601 815.0 152.073502 477.0 152.074402 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337194 PEPMASS=171.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of VANILLIC ACID (delta mass: 3.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337194 SCANS=15655 71.012199 330.0 71.012802 626.0 71.013298 899.0 71.013901 786.0 71.014503 476.0 72.991798 230.0 72.992401 367.0 72.992996 375.0 72.993599 243.0 75.007401 518.0 75.008003 846.0 75.008698 914.0 75.0093 610.0 75.009903 305.0 78.957603 478.0 78.958199 814.0 78.9589 999.0 78.959503 736.0 78.960197 416.0 80.962502 361.0 80.963203 426.0 80.963898 306.0 85.028099 270.0 85.0289 441.0 85.029602 472.0 85.030403 314.0 87.009003 246.0 91.0187 235.0 95.012802 226.0 95.013702 294.0 95.014603 225.0 108.020302 292.0 108.0214 411.0 108.0224 346.0 123.006699 248.0 123.008003 378.0 123.0093 350.0 123.042999 406.0 123.044296 624.0 123.045601 599.0 123.046898 384.0 127.075302 260.0 127.076698 364.0 127.078102 314.0 152.011002 235.0 167.031601 494.0 167.0336 797.0 167.035706 838.0 167.037796 553.0 167.039795 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337195 PEPMASS=625.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 464.2997 Da; putative annotation: N/A; putative formula: C34H41O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:22:scan:4571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337195 SCANS=15656 71.014099 292.0 73.0299 88.0 83.014198 39.0 83.090599 24.0 85.030197 40.0 89.025398 29.0 96.052101 22.0 97.030403 125.0 101.025597 337.0 113.026001 112.0 113.034103 21.0 115.0681 21.0 143.035507 34.0 161.044601 288.0 203.127197 27.0 221.066299 106.0 255.233002 999.0 263.149994 23.0 269.248993 425.0 293.213287 237.0 297.243805 48.0 387.026611 25.0 459.297913 31.0 474.273895 25.0 579.2276 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337196 PEPMASS=157.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087809:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337196 SCANS=15657 55.017601 111.0 59.0126 16.0 81.033501 14.0 82.994797 24.0 85.064796 32.0 87.044197 29.0 89.024002 20.0 97.029297 21.0 101.024803 73.0 113.021599 30.0 113.0616 86.0 115.040497 42.0 125.024498 999.0 129.055206 11.0 156.895798 20.0 157.009598 14.0 157.050598 783.0 157.086105 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337197 PEPMASS=406.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 224.0786 Da; putative annotation: N/A; putative formula: C4H13N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_14-02:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337197 SCANS=15658 70.514099 14.0 71.013298 17.0 72.008598 35.0 74.0242 17.0 75.008301 16.0 77.043297 14.0 78.958504 42.0 87.008499 18.0 88.040001 13.0 88.987701 55.0 89.0242 18.0 96.008904 21.0 96.9599 34.0 96.969398 124.0 98.154198 14.0 99.008598 53.0 109.016899 43.0 113.024399 22.0 114.019501 15.0 115.003601 31.0 115.040298 20.0 116.071701 29.0 122.024803 135.0 127.051399 41.0 128.035294 92.0 131.035095 34.0 133.014297 41.0 144.114304 51.0 147.0121 64.0 147.045197 175.0 148.048798 20.0 149.772003 14.0 161.045395 16.0 163.040207 16.0 164.071701 999.0 165.041901 24.0 165.074997 116.0 166.014893 23.0 168.066605 15.0 178.050995 43.0 180.066895 79.0 187.108795 59.0 191.055893 14.0 231.134293 19.0 240.854706 16.0 241.083496 26.0 244.061493 18.0 291.098602 27.0 308.123413 14.0 309.109589 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337198 PEPMASS=430.867 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 251.8108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337198 SCANS=15659 59.012402 302.0 71.012299 254.0 73.027901 211.0 75.007202 231.0 85.028099 138.0 87.007401 113.0 88.002502 106.0 89.023003 999.0 96.958504 230.0 97.028099 154.0 99.007301 114.0 101.023003 528.0 102.987396 69.0 105.017899 144.0 113.023003 184.0 119.033501 362.0 129.018097 89.0 131.033997 126.0 136.939499 77.0 141.004395 70.0 141.017502 71.0 142.994995 179.0 143.033997 103.0 146.960403 87.0 153.003799 72.0 158.977997 339.0 161.044601 373.0 164.935104 67.0 179.055405 107.0 180.912201 94.0 186.929092 167.0 200.929794 124.0 202.946304 105.0 212.969894 68.0 216.929199 68.0 220.992294 91.0 221.066406 469.0 226.965897 77.0 228.927307 118.0 248.899399 101.0 250.923706 96.0 260.87381 135.0 266.898499 214.0 272.954712 240.0 278.913788 239.0 286.399506 75.0 294.8927 663.0 329.035004 98.0 362.988586 139.0 378.704102 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337199 PEPMASS=510.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (delta mass: 204.1506 Da; putative annotation: N/A; putative formula: C8H21N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:4756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337199 SCANS=15660 128.032898 153.0 135.051605 118.0 143.049103 645.0 160.010498 506.0 167.086502 131.0 179.045395 226.0 210.082397 539.0 254.080902 167.0 272.098114 346.0 282.248688 114.0 288.06781 344.0 306.076385 999.0 510.096893 229.0 510.219086 237.0 510.240906 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337200 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098387_n:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337200 SCANS=15661 59.012199 83.0 69.033203 49.0 71.012398 45.0 72.991501 79.0 80.9636 39.0 81.033203 61.0 85.028 79.0 93.033096 54.0 95.012299 89.0 96.958801 249.0 97.027802 101.0 97.039299 52.0 99.007301 72.0 107.048897 37.0 109.028198 215.0 109.064499 92.0 111.0438 98.0 113.022903 52.0 121.027802 76.0 123.0438 90.0 125.023201 276.0 125.059502 45.0 127.049797 164.0 129.017899 88.0 130.086105 273.0 135.044006 85.0 137.023193 282.0 137.033203 40.0 139.000107 322.0 139.039093 281.0 139.049393 41.0 140.045197 75.0 149.023193 425.0 151.003204 47.0 151.038803 67.0 153.018097 336.0 153.054794 127.0 154.048904 269.0 154.061005 60.0 167.033905 999.0 169.072296 101.0 171.013901 47.0 178.996399 78.0 179.033798 86.0 182.021194 78.0 196.959503 55.0 197.008408 325.0 197.045502 767.0 197.067505 817.0 197.094406 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337201 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 118.0268 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337201 SCANS=15662 57.033298 39.0 59.012501 332.0 68.338097 67.0 71.012497 550.0 72.991699 129.0 73.028198 151.0 75.007401 182.0 80.963799 95.0 83.012703 43.0 85.028198 279.0 87.007401 256.0 89.023102 280.0 95.012497 116.0 97.028603 55.0 99.007797 62.0 99.924599 34.0 101.023201 347.0 103.039101 34.0 105.018303 77.0 107.0606 32.0 113.023201 587.0 115.002502 189.0 115.038696 47.0 115.9198 52.0 116.928001 43.0 117.018898 58.0 119.033699 91.0 125.023598 70.0 129.018204 88.0 131.033798 101.0 135.029297 45.0 143.033905 107.0 147.029205 53.0 149.044998 49.0 149.070908 32.0 155.046005 83.0 161.044907 376.0 165.040497 46.0 177.040298 41.0 179.054993 45.0 191.056 64.0 193.035904 34.0 221.067093 39.0 233.066803 51.0 251.077301 999.0 251.116104 33.0 279.073303 65.0 297.02951 135.0 297.083588 904.0 297.116486 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337202 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 228.0635 Da; putative annotation: N/A; putative formula: C10H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H12:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337202 SCANS=15663 50.0191 61.0 69.240402 57.0 72.798401 70.0 75.178398 65.0 89.363503 65.0 94.897598 78.0 102.516098 88.0 118.629204 89.0 138.0327 87.0 153.056793 90.0 161.707794 66.0 165.019897 257.0 165.964294 76.0 180.043106 515.0 182.023697 125.0 195.066605 999.0 197.045898 584.0 210.054596 186.0 225.077194 398.0 261.135498 186.0 353.808685 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337203 PEPMASS=939.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,6-tetragalloylglucose (delta mass: 152.0115 Da; putative annotation: N/A; putative formula: C2HN8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337203 SCANS=15664 100.7537 14.0 123.008499 34.0 124.016602 37.0 125.024002 101.0 161.024399 38.0 163.041595 12.0 166.998505 41.0 168.006195 37.0 169.013901 571.0 173.535095 319.0 173.554199 138.0 179.034607 28.0 193.014999 17.0 198.540604 13.0 211.024597 49.0 221.008102 25.0 221.044693 21.0 233.046097 27.0 235.024506 36.0 241.034607 19.0 241.258499 18.0 271.046204 15.0 277.034302 22.0 279.051208 44.0 285.038513 18.0 295.045197 100.0 300.999115 51.0 313.05661 191.0 345.108704 69.0 403.068695 26.0 443.964111 14.0 447.056 86.0 449.071014 40.0 463.419403 15.0 465.067108 462.0 465.143799 22.0 466.071503 19.0 483.075714 26.0 573.085999 45.0 593.148926 21.0 617.077271 418.0 617.196777 17.0 618.076111 36.0 623.194824 24.0 635.08783 148.0 705.900208 16.0 770.168579 18.0 787.098572 999.0 788.099426 120.0 939.107727 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337204 PEPMASS=348.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 176.048 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:3191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337204 SCANS=15665 77.210297 24.0 77.856697 21.0 145.065308 43.0 157.052994 121.0 170.061401 42.0 171.069107 94.0 172.076096 999.0 186.056595 113.0 208.821304 28.0 276.139709 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337205 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 24.0008 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:8422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337205 SCANS=15666 116.050598 455.0 144.040695 394.0 144.045898 999.0 149.895096 388.0 158.061295 531.0 168.873001 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337206 PEPMASS=176.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 31.9719 Da; putative annotation: N/A; putative formula: S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:4221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337206 SCANS=15667 56.2817 10.0 57.975201 654.0 65.9981 149.0 70.9832 20.0 80.018501 10.0 102.034897 218.0 118.966301 30.0 119.9692 13.0 144.013306 12.0 144.045395 999.0 175.009903 15.0 176.017502 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337207 PEPMASS=599.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclo(L-Leu-L-Pip-L-Aoe-D-Phe) (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337207 SCANS=15668 85.027901 22.0 99.0187 53.0 118.065102 31.0 127.086502 273.0 135.080399 23.0 136.075607 26.0 137.070999 41.0 140.070602 129.0 140.106705 36.0 146.059998 69.0 148.075607 27.0 150.055206 38.0 150.091293 56.0 151.075699 51.0 152.070602 91.0 152.107101 26.0 153.065796 46.0 163.086197 18.0 166.074707 22.0 166.097702 32.0 167.081802 95.0 168.101898 249.0 174.054901 19.0 178.086594 64.0 179.070206 53.0 180.138306 25.0 181.061005 19.0 184.108398 200.0 195.113205 53.0 196.096893 57.0 203.081894 23.0 213.123703 25.0 214.123398 38.0 215.155304 19.0 221.092606 28.0 223.108902 29.0 223.144806 392.0 239.1035 234.0 240.171402 65.0 242.1185 164.0 243.150299 45.0 252.171204 30.0 259.145111 111.0 276.171692 63.0 306.182312 232.0 324.192902 622.0 343.16571 46.0 411.239197 22.0 567.318909 999.0 599.345276 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337208 PEPMASS=381.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 188.0841 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337208 SCANS=15669 57.033401 498.0 59.013 920.0 71.012703 442.0 72.992104 999.0 73.028297 601.0 75.0075 396.0 85.028198 356.0 87.0075 594.0 95.0494 291.0 97.028397 357.0 99.007401 299.0 99.0439 337.0 101.023499 242.0 107.048798 312.0 109.0653 265.0 111.0439 277.0 113.023102 415.0 113.059601 263.0 121.065201 340.0 123.043999 434.0 125.022903 273.0 125.059799 300.0 127.039101 253.0 135.079895 300.0 137.059601 421.0 149.059799 374.0 149.095901 283.0 161.059692 341.0 163.075607 528.0 173.059494 265.0 173.097504 293.0 175.075195 381.0 177.054794 328.0 177.091202 302.0 191.108093 358.0 201.091202 373.0 205.087097 357.0 205.123901 243.0 215.106796 278.0 222.447998 722.0 233.118195 308.0 259.132599 254.0 277.107513 400.0 277.141815 240.0 321.09549 246.0 321.134308 392.0 339.10791 470.0 339.145905 554.0 365.082611 314.0 365.129303 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337209 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337209 SCANS=15670 59.012501 559.0 69.033203 432.0 70.846603 256.0 71.012299 368.0 73.028503 253.0 75.007301 258.0 77.934196 156.0 83.012604 381.0 85.028 429.0 89.022499 152.0 111.007301 477.0 113.023102 288.0 133.818405 143.0 139.002197 999.0 141.017899 230.0 142.997498 167.0 156.003601 181.0 169.014099 248.0 176.301697 182.0 269.269012 156.0 289.054596 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337210 PEPMASS=293.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:4373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337210 SCANS=15671 50.845402 170.0 59.012501 999.0 64.023201 124.0 69.412804 633.0 69.416901 323.0 69.957001 135.0 71.012497 614.0 73.028 175.0 89.022903 350.0 96.779404 340.0 96.958504 253.0 97.028297 168.0 101.022903 276.0 111.573799 141.0 112.755302 148.0 156.569305 158.0 211.458801 131.0 224.147293 149.0 293.139313 190.0 293.177399 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337211 PEPMASS=809.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 616.3867 Da; putative annotation: N/A; putative formula: C30H56N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8420:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337211 SCANS=15672 70.429802 16.0 89.020203 22.0 102.122101 16.0 103.000801 15.0 112.603203 12.0 113.023003 191.0 117.012901 16.0 131.033203 110.0 133.013199 65.0 157.008194 30.0 175.028793 36.0 193.033493 999.0 194.038803 16.0 399.730286 21.0 469.335785 13.0 470.329102 12.0 494.317688 16.0 539.307373 14.0 583.355225 16.0 584.376221 12.0 608.302429 11.0 623.399719 17.0 633.36853 10.0 645.373474 15.0 646.379822 16.0 647.373779 12.0 677.372192 39.0 678.357788 11.0 807.432373 66.0 808.417786 73.0 809.31488 11.0 809.399902 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337212 PEPMASS=520.909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 177.7847 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337212 SCANS=15673 57.109501 15.0 58.9916 111.0 59.013901 545.0 60.984699 21.0 60.987202 231.0 66.896896 15.0 68.991997 29.0 68.995796 921.0 68.9991 13.0 68.999802 24.0 69.034401 18.0 71.013901 273.0 73.029503 67.0 80.363503 16.0 81.034599 26.0 83.013802 22.0 85.029503 71.0 87.008499 24.0 89.024498 193.0 91.459503 85.0 95.013901 30.0 101.024597 143.0 112.9776 27.0 112.985703 999.0 112.993797 32.0 113.024597 67.0 119.034897 115.0 121.5728 17.0 125.024002 26.0 143.0354 36.0 152.978394 194.0 154.973907 576.0 161.0457 60.0 163.061401 110.0 167.107803 292.0 179.056 100.0 181.123398 37.0 187.077301 21.0 191.107803 35.0 248.9608 198.0 325.114594 306.0 363.968109 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337213 PEPMASS=241.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Olivetolcarboxylic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337213 SCANS=15674 55.773399 15.0 59.012798 242.0 71.012604 24.0 73.145699 11.0 84.631203 11.0 117.648697 12.0 122.036598 77.0 125.059601 88.0 125.096298 31.0 127.075203 41.0 129.356094 11.0 137.096405 90.0 139.075195 16.0 139.1138 12.0 141.054596 46.0 151.075699 446.0 151.089493 19.0 151.113098 14.0 153.0914 16.0 153.127899 19.0 155.1073 66.0 160.841293 35.0 162.837204 30.0 169.086304 47.0 179.107193 228.0 181.087601 21.0 197.081802 98.0 197.116898 78.0 199.097595 53.0 219.110397 72.0 223.097305 964.0 240.871704 15.0 241.108093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337214 PEPMASS=488.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 309.1578 Da; putative annotation: N/A; putative formula: C16H23NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C4:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337214 SCANS=15675 54.061001 118.0 57.0994 126.0 58.297699 148.0 59.0131 238.0 61.987701 184.0 63.257599 160.0 71.013298 642.0 85.028999 217.0 89.024101 380.0 99.0084 203.0 100.310204 159.0 101.0242 509.0 113.0243 459.0 113.048302 165.0 156.083099 151.0 161.0457 574.0 187.099106 181.0 279.910614 160.0 445.207306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337215 PEPMASS=436.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOATE"" (delta mass: 283.1138 Da; putative annotation: N/A; putative formula: C8H21N5O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1043:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337215 SCANS=15676 93.034599 268.0 93.038101 11.0 94.037903 117.0 108.021698 67.0 109.029503 439.0 109.033997 17.0 109.036003 12.0 110.032898 190.0 121.029602 21.0 123.008797 10.0 125.024498 11.0 137.024399 480.0 137.030594 15.0 137.033707 11.0 138.027802 260.0 152.011597 126.0 153.019302 486.0 154.022705 277.0 202.078796 32.0 297.061798 23.0 298.065094 38.0 315.072296 42.0 316.075714 80.0 390.127686 23.0 436.096588 999.0 436.127502 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337216 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Protocatechuic aldehyde - 40.0 eV (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337216 SCANS=15677 81.0382 14.0 93.033997 24.0 107.049103 40.0 107.6791 20.0 108.022102 437.0 109.030998 24.0 121.027603 70.0 121.6493 32.0 122.037201 999.0 123.044601 424.0 133.029495 18.0 133.623505 18.0 134.036896 579.0 135.045105 472.0 136.016403 84.0 137.024094 490.0 138.029404 12.0 151.038895 109.0 179.033493 64.0 197.045593 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337217 PEPMASS=407.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 228.0409 Da; putative annotation: N/A; putative formula: C7H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:10689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337217 SCANS=15678 53.658298 164.0 56.379398 133.0 59.012501 389.0 61.720798 148.0 64.447304 174.0 67.2901 711.0 67.292 676.0 71.012497 325.0 80.513496 161.0 89.023102 999.0 90.026604 288.0 90.577301 161.0 100.0392 711.0 101.023003 181.0 101.042603 189.0 113.023399 159.0 114.026703 218.0 119.034302 175.0 128.034393 787.0 129.037796 362.0 132.037292 213.0 132.439301 148.0 142.050293 212.0 153.127701 182.0 153.403503 171.0 154.850998 167.0 166.966904 167.0 179.055496 269.0 180.059494 231.0 214.009995 168.0 249.537094 175.0 269.172913 166.0 275.779694 189.0 277.687286 198.0 348.797913 167.0 362.001801 181.0 400.875305 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337218 PEPMASS=1007.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 504.0418 Da; putative annotation: N/A; putative formula: C21H20N4O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337218 SCANS=15679 71.013802 62.0 73.0298 12.0 81.342796 10.0 85.029404 10.0 87.009201 30.0 87.265099 10.0 89.024696 127.0 101.024597 115.0 113.024597 78.0 115.899399 11.0 119.0355 34.0 131.035095 18.0 141.019394 11.0 143.035904 20.0 161.047195 48.0 179.056396 185.0 184.987503 10.0 221.066803 207.0 243.142502 12.0 263.078705 13.0 281.092102 11.0 323.096405 18.0 341.112488 27.0 503.162994 999.0 503.293304 17.0 504.166809 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337219 PEPMASS=382.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 203.1167 Da; putative annotation: N/A; putative formula: C10H21NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337219 SCANS=15680 44.999298 106.0 58.036999 91.0 59.009899 999.0 60.087898 91.0 71.011803 213.0 72.992599 91.0 85.029999 319.0 89.021797 319.0 95.014801 91.0 99.008003 91.0 101.024902 213.0 112.690598 91.0 113.022003 426.0 119.031303 213.0 126.026299 91.0 131.032196 106.0 141.014099 91.0 149.042404 91.0 159.031998 106.0 171.026901 91.0 173.045395 91.0 179.053207 319.0 232.035995 91.0 248.972305 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337220 PEPMASS=472.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 293.1125 Da; putative annotation: N/A; putative formula: C12H15N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337220 SCANS=15681 55.017502 14.0 58.028301 11.0 59.012501 143.0 71.012497 178.0 73.028099 191.0 81.033302 13.0 83.012497 204.0 85.028 11.0 87.0075 82.0 89.023102 916.0 92.660797 21.0 95.012802 13.0 97.028198 158.0 100.039101 155.0 101.023201 999.0 112.039299 11.0 113.023399 74.0 115.039001 63.0 119.033798 246.0 125.0233 36.0 128.034393 10.0 140.034393 66.0 142.050003 266.0 143.033905 62.0 158.977707 14.0 160.060806 36.0 161.0448 489.0 174.956299 11.0 202.072006 102.0 220.082703 31.0 262.093994 370.0 272.986908 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337221 PEPMASS=316.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 112.0117 Da; putative annotation: N/A; putative formula: CN6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337221 SCANS=15682 59.012299 141.0 78.957603 11.0 89.022797 295.0 96.967697 12.0 117.069298 49.0 124.005302 12.0 130.064407 81.0 132.080002 15.0 144.064697 234.0 160.074905 429.0 161.077896 10.0 168.041199 19.0 187.078003 12.0 204.064606 999.0 205.067993 32.0 229.153397 23.0 234.974792 24.0 242.078201 117.0 284.083588 21.0 316.079498 165.0 316.120514 36.0 316.172211 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337222 PEPMASS=160.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 11.015 Da; putative annotation: N/A; putative formula: CHNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:4:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337222 SCANS=15683 70.029999 174.0 71.014099 556.0 72.0457 57.0 72.769402 10.0 72.9935 74.0 73.0298 234.0 74.025101 999.0 75.009201 24.0 81.035004 151.0 83.014397 155.0 84.022202 26.0 84.364304 13.0 85.030098 733.0 87.009399 220.0 88.041397 16.0 88.1203 11.0 89.025002 150.0 95.014801 72.0 97.030403 104.0 98.025703 283.0 98.062401 45.0 98.3255 12.0 98.864502 13.0 99.045998 131.0 100.041603 49.0 101.025597 241.0 103.990501 11.0 113.025703 179.0 114.021103 46.0 114.057098 246.0 115.041199 14.0 116.036598 343.0 118.052101 87.0 118.153 12.0 130.257706 12.0 131.0354 478.0 131.985306 15.0 142.050995 51.0 143.034607 21.0 148.360794 12.0 160.039993 155.0 160.060501 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337223 PEPMASS=841.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 662.4041 Da; putative annotation: N/A; putative formula: C38H62O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337223 SCANS=15684 59.012798 543.0 59.322498 111.0 60.926399 120.0 71.013 296.0 85.028503 234.0 89.023399 214.0 95.5783 107.0 96.618698 102.0 101.023697 488.0 104.957199 105.0 113.023499 244.0 122.544998 101.0 137.934006 109.0 138.959503 107.0 141.793701 121.0 143.033295 180.0 161.0448 306.0 178.100098 128.0 218.250107 999.0 303.130493 185.0 303.164398 122.0 532.762329 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337224 PEPMASS=685.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 506.3494 Da; putative annotation: N/A; putative formula: C26H47N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337224 SCANS=15685 58.149799 15.0 59.014099 151.0 71.014297 111.0 73.029602 35.0 76.156601 55.0 83.014397 18.0 85.0299 49.0 89.024803 75.0 101.024597 152.0 102.025703 11.0 111.009697 17.0 113.024597 59.0 119.035301 51.0 137.714798 13.0 161.048294 24.0 170.681396 12.0 359.277802 17.0 361.296204 123.0 523.352173 303.0 685.40509 999.0 685.85083 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337225 PEPMASS=1103.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-4-(Carboxymethyl)-2-(hexopyranosyloxy)-3-(2-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethylidene)-3,4-dihydro-2H-pyran-5-carboxylic acid (delta mass: 552.1472 Da; putative annotation: N/A; putative formula: C31H36O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_GA11_01_3026:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337225 SCANS=15686 89.024902 26.0 101.0242 52.0 107.053497 43.0 113.023003 74.0 119.0494 492.0 121.027802 46.0 121.064201 24.0 133.075104 37.0 135.045105 30.0 135.082108 16.0 137.022903 28.0 137.060806 999.0 138.059097 65.0 139.000107 127.0 140.008102 19.0 145.026794 76.0 149.042099 26.0 149.059204 28.0 151.076797 22.0 161.054703 39.0 163.039001 953.0 164.045502 81.0 165.017197 48.0 166.062103 17.0 179.059601 125.0 181.049301 82.0 187.033707 27.0 193.089493 17.0 197.078796 35.0 207.030899 39.0 221.095901 19.0 223.0634 59.0 225.0466 90.0 257.076599 23.0 283.093414 38.0 284.104889 23.0 285.077301 38.0 324.045288 16.0 326.809692 16.0 327.088287 53.0 339.069885 15.0 343.1026 367.0 344.115387 27.0 345.104706 18.0 371.068298 104.0 372.084503 30.0 387.094604 113.0 551.138977 923.0 552.144775 145.0 553.155884 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337226 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_28b_NEG:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337226 SCANS=15687 55.020699 88.0 57.0336 145.0 59.012798 259.0 59.576 78.0 69.033699 146.0 71.012802 193.0 73.028603 176.0 75.008102 104.0 77.208099 85.0 80.915901 200.0 80.964302 327.0 83.012703 107.0 85.028397 390.0 87.007797 999.0 95.0121 87.0 96.959099 458.0 97.028801 150.0 97.202904 68.0 99.0439 111.0 101.023399 314.0 109.028397 138.0 109.616203 72.0 111.007698 188.0 113.023598 94.0 125.022903 117.0 126.9039 275.0 127.039001 88.0 129.018402 200.0 148.087906 68.0 151.602203 89.0 177.128098 133.0 178.086899 87.0 184.858597 123.0 185.100006 85.0 218.892593 108.0 219.348801 488.0 221.154007 102.0 224.059296 82.0 240.569305 89.0 250.828995 82.0 265.092285 755.0 265.146515 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337227 PEPMASS=429.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 236.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S075:scan:15881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337227 SCANS=15688 101.025398 61.0 103.004997 65.0 113.024498 163.0 131.037506 63.0 150.040298 40.0 157.019302 32.0 172.080093 51.0 175.024796 47.0 193.036499 999.0 194.0383 69.0 253.135803 31.0 257.13681 31.0 257.175293 31.0 295.093811 33.0 361.144989 37.0 377.099701 38.0 383.155609 94.0 385.158813 38.0 387.203613 51.0 391.1026 51.0 393.057495 51.0 423.119995 93.0 423.151215 133.0 423.181091 79.0 423.24411 119.0 424.098602 40.0 424.158813 86.0 424.898987 40.0 425.080994 53.0 425.117188 100.0 425.179901 463.0 426.15451 60.0 426.190002 146.0 426.219208 40.0 427.099487 60.0 427.155304 302.0 427.196594 839.0 428.102692 81.0 428.194214 181.0 429.151306 109.0 429.179413 633.0 429.203888 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337228 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Untitled CollisionEnergy:205060 (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S009:scan:14145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337228 SCANS=15689 131.034393 238.0 137.107101 182.0 159.019699 97.0 159.032394 98.0 159.041901 392.0 173.115204 205.0 174.057205 999.0 175.024704 275.0 175.063004 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337229 PEPMASS=541.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.0799 Da; putative annotation: N/A; putative formula: C22H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_55:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337229 SCANS=15690 51.6595 218.0 59.011101 249.0 59.014301 797.0 61.133301 197.0 71.011703 220.0 71.015297 371.0 73.031303 639.0 89.0224 579.0 89.028297 268.0 96.244698 202.0 97.032402 300.0 101.027298 964.0 113.0243 482.0 143.028595 289.0 143.039093 316.0 148.355896 198.0 161.045105 999.0 171.348999 218.0 178.244507 320.0 179.053894 711.0 221.077698 439.0 334.513611 206.0 382.118988 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337230 PEPMASS=285.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 88.018 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337230 SCANS=15691 89.025703 13.0 92.024803 20.0 94.716202 14.0 95.013 241.0 107.052597 33.0 123.008102 599.0 138.029694 137.0 139.007904 33.0 153.058105 26.0 166.998703 469.0 181.0177 29.0 182.020706 999.0 196.417007 30.0 197.046707 875.0 223.004593 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337231 PEPMASS=337.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Danthron (delta mass: 97.9982 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_503:scan:7775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337231 SCANS=15692 53.465302 29.0 55.8909 30.0 57.413601 35.0 57.9534 34.0 58.370899 29.0 65.002701 33.0 79.956902 44.0 91.018997 92.0 91.910599 110.0 93.034401 67.0 108.611801 34.0 112.590599 38.0 122.101097 36.0 137.039795 124.0 139.055206 105.0 154.042297 113.0 155.050903 47.0 167.050201 332.0 179.714294 35.0 182.037598 281.0 183.045197 284.0 195.045197 251.0 210.0327 69.0 211.040298 999.0 223.040604 63.0 239.0354 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337232 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 2.4286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S092:scan:15238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337232 SCANS=15693 117.034302 154.0 119.050301 999.0 119.058701 78.0 120.0569 78.0 132.039398 122.0 199.106705 150.0 201.022995 149.0 201.111298 50.0 203.075104 453.0 203.128494 451.0 205.052902 202.0 205.108994 202.0 205.444 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337233 PEPMASS=443.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 180.3963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S035:scan:10744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337233 SCANS=15694 109.039001 99.0 111.0439 33.0 113.023598 146.0 127.052101 145.0 129.034897 36.0 145.060196 324.0 146.070206 19.0 151.004593 53.0 175.025604 209.0 178.0186 84.0 181.041397 53.0 182.044601 32.0 193.032806 55.0 203.006195 79.0 212.002396 17.0 263.104614 999.0 264.105591 179.0 265.102112 26.0 271.153412 39.0 284.077606 40.0 437.12619 83.0 437.751099 33.0 438.111786 83.0 438.145203 17.0 438.157715 50.0 439.134796 592.0 440.14621 248.0 441.096191 100.0 441.133911 124.0 441.15451 100.0 442.124908 33.0 442.165009 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337234 PEPMASS=251.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 72.0589 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337234 SCANS=15695 45.063702 90.0 49.104301 96.0 57.007702 110.0 59.709099 72.0 66.6903 76.0 74.649902 69.0 75.948196 121.0 76.126099 127.0 76.528603 72.0 93.034401 107.0 99.580498 148.0 107.049896 599.0 118.8312 79.0 119.047897 158.0 120.046898 131.0 121.032402 334.0 135.046204 458.0 136.052795 100.0 136.8936 145.0 137.081802 107.0 141.0858 131.0 154.245102 90.0 155.469894 69.0 164.013306 76.0 165.025696 441.0 173.061005 117.0 177.569702 86.0 178.746902 69.0 179.035599 999.0 180.042404 96.0 181.047501 372.0 189.134903 127.0 190.025406 72.0 202.1194 103.0 205.078201 114.0 207.085098 121.0 207.135605 134.0 211.073502 79.0 220.323807 83.0 233.078705 90.0 251.118607 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337235 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337235 SCANS=15696 51.396198 11.0 57.033901 70.0 58.005199 46.0 59.013199 416.0 60.992298 11.0 69.033997 114.0 71.013298 219.0 72.992599 128.0 73.028999 35.0 75.008202 24.0 83.013397 107.0 85.029099 165.0 85.065697 18.0 87.0084 235.0 88.7472 11.0 95.013603 26.0 99.008003 15.0 101.0242 34.0 103.003502 71.0 103.040298 18.0 108.318604 13.0 111.008797 38.0 111.045097 29.0 113.024597 51.0 113.060799 24.0 115.003502 153.0 115.039803 51.0 117.019096 69.0 118.349998 14.0 127.0037 20.0 129.019302 82.0 131.034897 556.0 131.071198 22.0 147.029099 17.0 156.945404 11.0 157.014603 20.0 157.050003 25.0 175.025803 121.0 175.061096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337236 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 176.1053 Da; putative annotation: N/A; putative formula: C8H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337236 SCANS=15697 55.017799 89.0 57.0336 113.0 59.012901 692.0 61.527901 68.0 69.033302 82.0 71.012901 628.0 72.991997 239.0 73.028503 230.0 75.007698 409.0 78.918297 75.0 81.033501 91.0 82.005203 72.0 83.012802 151.0 85.028503 699.0 87.007698 586.0 89.023499 538.0 94.923897 303.0 95.013199 91.0 96.959099 149.0 97.028503 183.0 98.579803 69.0 99.007599 245.0 99.044098 113.0 101.023399 400.0 111.008003 97.0 111.9543 81.0 113.023499 999.0 117.017998 101.0 129.018494 358.0 129.054306 85.0 131.033997 157.0 138.055603 68.0 143.033798 133.0 145.049698 76.0 175.023895 260.0 177.076797 160.0 179.055206 185.0 189.041397 84.0 191.055893 86.0 193.071899 467.0 205.262299 72.0 222.197205 237.0 247.130203 152.0 251.076401 226.0 309.118805 84.0 311.097107 150.0 331.147705 181.0 333.077789 110.0 369.100586 867.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337237 PEPMASS=522.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 263.0183 Da; putative annotation: N/A; putative formula: C3H5N9O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337237 SCANS=15698 78.958504 968.0 96.9692 915.0 120.969398 16.0 128.035294 28.0 138.055298 14.0 138.979996 60.0 150.979797 123.0 158.925003 166.0 164.035004 77.0 176.935593 88.0 182.045593 20.0 223.000702 92.0 241.011597 999.0 244.001404 25.0 259.022308 89.0 262.011902 62.0 280.022491 187.0 320.977905 203.0 341.977386 40.0 352.043488 20.0 406.052795 14.0 424.062714 16.0 442.075806 13.0 522.040283 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337238 PEPMASS=367.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 194.0038 Da; putative annotation: N/A; putative formula: C9H6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337238 SCANS=15699 57.033199 25.0 59.0126 51.0 60.991699 16.0 67.017403 79.0 69.033096 21.0 71.012398 69.0 79.956001 77.0 81.033203 15.0 83.048599 19.0 85.028198 52.0 87.007202 72.0 91.803001 11.0 93.028603 10.0 93.033096 508.0 95.012802 16.0 97.028297 11.0 99.007103 21.0 109.028198 12.0 111.043701 102.0 113.023003 52.0 129.018204 10.0 134.036102 386.0 137.022995 75.0 149.059494 40.0 151.038895 242.0 155.033905 74.0 173.044601 999.0 178.026703 16.0 191.034302 35.0 191.055099 213.0 191.070908 160.0 193.049896 207.0 209.445602 10.0 228.078003 15.0 287.092194 84.0 322.033203 10.0 367.049011 90.0 367.101898 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337239 PEPMASS=453.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337239 SCANS=15700 52.194599 11.0 56.543999 10.0 58.0975 12.0 58.9123 12.0 59.0126 29.0 71.012299 27.0 72.219803 13.0 72.991699 46.0 75.007301 18.0 79.150398 13.0 85.027802 29.0 87.447403 16.0 91.806702 21.0 109.028198 21.0 113.023102 34.0 119.788101 14.0 129.089996 16.0 133.012604 20.0 133.028198 87.0 133.437698 15.0 141.016907 16.0 154.995193 29.0 155.610107 14.0 174.242294 17.0 183.102005 16.0 186.524994 20.0 207.029099 19.0 225.111801 17.0 285.00531 102.0 297.042114 27.0 299.012909 15.0 300.025513 52.0 307.094788 16.0 312.997498 16.0 315.051514 70.0 325.034393 48.0 328.022095 178.0 329.065704 26.0 343.045013 999.0 357.062714 29.0 358.069092 178.0 373.092102 731.0 453.049896 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337240 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337240 SCANS=15701 68.994904 45.0 71.013 10.0 82.029404 31.0 89.024101 60.0 95.013397 15.0 109.029297 125.0 112.985603 106.0 113.024498 13.0 113.061096 106.0 121.029198 118.0 123.008301 356.0 123.015999 13.0 124.0159 11.0 131.012497 70.0 135.044495 12.0 136.016907 56.0 137.024902 40.0 137.059906 31.0 138.033005 989.0 138.043793 17.0 139.039902 35.0 151.003799 189.0 151.040802 35.0 153.055603 999.0 157.051193 34.0 163.039993 47.0 164.011902 17.0 166.026398 148.0 179.034805 12.0 181.0513 47.0 181.097504 47.0 192.006104 11.0 207.029205 70.0 225.041199 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337241 PEPMASS=581.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 420.2365 Da; putative annotation: N/A; putative formula: C23H37N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337241 SCANS=15702 53.831001 64.0 59.012501 271.0 71.012604 503.0 71.9011 70.0 73.028198 215.0 83.012703 154.0 85.028297 316.0 89.023201 250.0 101.023201 609.0 113.023399 347.0 125.023598 96.0 151.037598 79.0 161.044693 306.0 174.955002 460.0 178.724594 96.0 193.983398 97.0 242.943298 88.0 317.26239 82.0 324.741486 81.0 373.223602 163.0 476.863007 99.0 502.048492 81.0 535.275696 999.0 536.277283 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337242 PEPMASS=820.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 257.0894 Da; putative annotation: N/A; putative formula: C11H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Hilic_Neg:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337242 SCANS=15703 98.292999 30.0 99.117401 31.0 102.5495 39.0 104.280998 30.0 104.346901 37.0 104.400101 33.0 109.192398 32.0 112.432404 37.0 114.485497 35.0 117.896896 37.0 147.269104 58.0 147.287796 80.0 147.297302 90.0 147.306503 155.0 147.3172 121.0 147.326599 75.0 147.336304 59.0 147.344299 50.0 150.581604 57.0 155.208298 58.0 155.872101 56.0 158.130798 42.0 162.863693 52.0 173.400208 86.0 173.4095 296.0 281.247101 999.0 282.755005 59.0 299.257812 93.0 329.717896 60.0 349.064789 56.0 435.211304 62.0 563.502075 602.0 677.200928 66.0 684.435425 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337243 PEPMASS=697.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 356.2045 Da; putative annotation: N/A; putative formula: C18H33N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337243 SCANS=15704 59.0149 26.0 71.014702 14.0 89.026299 47.0 101.023399 24.0 113.023201 31.0 119.035202 56.0 119.051102 10.0 131.031799 42.0 143.033005 23.0 149.045197 53.0 161.044907 67.0 162.049301 12.0 179.053802 124.0 193.121506 65.0 197.044403 14.0 216.114197 31.0 260.096405 65.0 281.08551 16.0 316.176392 11.0 323.091614 29.0 341.10849 630.0 342.104309 12.0 342.126495 18.0 355.18399 18.0 367.100708 25.0 368.10199 37.0 373.1521 51.0 373.187286 999.0 374.181305 104.0 387.203613 79.0 389.070587 32.0 415.198608 189.0 416.19931 20.0 436.2323 13.0 443.227386 20.0 475.219513 28.0 535.246582 30.0 583.098022 23.0 697.244019 34.0 697.277527 140.0 697.309875 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337244 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate (delta mass: 206.0788 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337244 SCANS=15705 52.1134 90.0 59.012001 999.0 59.229401 97.0 63.0788 93.0 71.0121 969.0 73.027802 455.0 79.687798 104.0 83.0121 227.0 85.027901 452.0 101.022797 758.0 113.023102 525.0 118.031898 124.0 147.444397 107.0 161.044495 173.0 164.450806 104.0 237.438202 96.0 269.102692 433.0 415.160004 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337245 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337245 SCANS=15706 51.461399 118.0 54.320499 112.0 56.550201 126.0 59.013199 999.0 70.661499 120.0 71.013298 589.0 87.390602 150.0 89.0243 946.0 95.417503 146.0 113.024902 164.0 133.404099 191.0 137.739807 135.0 141.016495 141.0 179.056 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337246 PEPMASS=165.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C5_Hilic_neg:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337246 SCANS=15707 61.988201 259.0 64.008499 24.0 65.014503 250.0 65.997101 634.0 66.012604 162.0 67.002098 49.0 67.033096 147.0 68.014198 263.0 71.013199 50.0 76.970398 70.0 77.019699 88.0 77.040497 999.0 79.026299 36.0 81.0075 54.0 82.031197 72.0 82.039803 127.0 83.026199 300.0 84.012802 37.0 90.012398 57.0 92.011299 259.0 93.008598 29.0 93.016998 19.0 93.033897 135.0 93.044701 96.0 94.031097 203.0 94.046303 97.0 97.038696 177.0 98.015503 59.0 99.023804 40.0 107.0121 21.0 108.034897 42.0 110.024498 209.0 111.014 63.0 119.0214 163.0 120.020203 88.0 121.032204 384.0 121.054298 22.0 122.039299 132.0 123.016296 177.0 123.031898 22.0 124.047096 200.0 134.032806 92.0 135.025406 23.0 138.019806 47.0 138.029007 129.0 147.013397 48.0 149.014603 171.0 150.029205 24.0 165.032196 26.0 165.047607 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337247 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 25.0312 Da; putative annotation: N/A; putative formula: C2H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337247 SCANS=15708 58.0284 146.0 59.012501 903.0 66.008301 39.0 70.028603 64.0 71.012398 187.0 79.955803 35.0 84.043999 54.0 85.028099 103.0 85.206001 35.0 86.006699 31.0 93.019897 35.0 96.044197 176.0 98.059601 83.0 100.039101 69.0 110.696899 32.0 114.054703 389.0 119.035103 117.0 124.039101 273.0 126.055 245.0 128.719894 34.0 138.054901 266.0 144.002808 44.0 156.065796 89.0 158.654099 33.0 161.045898 999.0 162.0298 171.0 162.041306 50.0 162.076202 399.0 170.081207 98.0 203.995895 41.0 204.052002 857.0 204.069504 74.0 204.086197 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337248 PEPMASS=897.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 748.2278 Da; putative annotation: N/A; putative formula: C42H40N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337248 SCANS=15709 50.556301 10.0 53.315701 14.0 57.034302 31.0 59.0135 135.0 69.034302 44.0 71.013603 141.0 72.992798 180.0 73.029198 539.0 73.034103 19.0 83.013603 40.0 85.029198 365.0 87.008499 543.0 89.0242 999.0 95.013603 120.0 97.029701 27.0 99.008499 63.0 101.0242 130.0 103.039902 110.0 110.7911 11.0 113.024101 976.0 115.003197 98.0 129.019608 21.0 131.034698 541.0 143.035294 27.0 157.014099 161.0 161.045502 80.0 175.024704 728.0 197.002594 13.0 251.0784 23.0 293.088287 54.0 335.098694 15.0 353.108093 28.0 444.330109 14.0 463.188812 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337249 PEPMASS=181.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 91.9886 Da; putative annotation: N/A; putative formula: C5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337249 SCANS=15710 55.017502 45.0 57.033298 41.0 58.004601 21.0 59.012501 697.0 63.960999 23.0 69.033203 26.0 71.012497 999.0 72.991699 25.0 73.028198 175.0 78.984497 68.0 80.963799 12.0 83.012497 76.0 85.028198 154.0 87.007401 18.0 89.023102 344.0 89.028603 15.0 91.017502 11.0 93.033302 15.0 95.012901 17.0 97.028099 35.0 101.016197 15.0 101.023102 639.0 108.019997 24.0 109.028 353.0 113.022903 60.0 115.038101 13.0 119.033302 58.0 123.007103 13.0 131.033401 33.0 136.015198 16.0 137.023102 73.0 137.059692 16.0 143.0336 11.0 151.002396 37.0 163.059998 105.0 166.026093 78.0 181.015396 18.0 181.049896 29.0 181.070602 472.0 181.0952 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337250 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxybenzoic acid (delta mass: 18.046 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_100_1_neg:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337250 SCANS=15711 57.370201 141.0 66.644699 18.0 85.146301 14.0 87.1409 316.0 97.164299 41.0 98.137299 23.0 99.335403 27.0 104.336502 38.0 106.203796 65.0 107.183601 46.0 109.1492 175.0 110.088699 92.0 111.0989 118.0 113.043098 21.0 123.056099 84.0 125.112503 999.0 127.0886 63.0 127.956299 65.0 133.157303 24.0 139.059296 76.0 141.059494 70.0 147.691193 41.0 151.0466 661.0 153.015198 125.0 169.304199 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337251 PEPMASS=325.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 132.0419 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337251 SCANS=15712 50.256401 99.0 54.672699 101.0 59.012501 999.0 65.927803 109.0 71.012497 372.0 71.065399 120.0 72.991699 507.0 73.028198 165.0 73.117897 99.0 75.0075 133.0 84.178497 128.0 84.501099 127.0 85.028099 408.0 89.023003 280.0 101.022797 124.0 103.002403 226.0 113.023201 552.0 133.012894 161.0 136.313797 113.0 170.715302 125.0 193.034195 356.0 224.875702 119.0 257.752808 125.0 301.084015 125.0 325.076111 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337252 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 129.0428 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:57:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337252 SCANS=15713 82.030403 55.0 84.046097 18.0 96.009903 60.0 96.5578 16.0 102.057404 18.0 108.048203 13.0 112.6745 13.0 116.0728 114.0 118.098 12.0 127.052597 17.0 127.087898 16.0 128.035995 999.0 129.103897 62.0 131.993805 14.0 142.062302 20.0 146.046005 27.0 157.133499 16.0 183.112305 301.0 227.102997 625.0 239.066803 32.0 257.079102 15.0 291.366486 16.0 294.108795 16.0 336.170013 30.0 338.137604 31.0 356.14801 72.0 374.156799 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337253 PEPMASS=609.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 460.1599 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337253 SCANS=15714 53.312099 72.0 59.012402 659.0 59.065399 73.0 60.422699 69.0 71.012398 666.0 73.027901 84.0 75.077103 86.0 78.957298 100.0 85.027901 116.0 89.023003 999.0 96.968201 503.0 99.007401 230.0 101.022797 297.0 112.261703 91.0 113.022903 287.0 123.939301 96.0 125.022903 549.0 125.418503 87.0 131.033798 357.0 145.402603 86.0 149.044403 404.0 150.089905 84.0 154.900894 93.0 157.855499 82.0 168.042496 144.0 183.066101 150.0 194.681305 100.0 293.087585 125.0 373.152191 192.0 425.131805 202.0 455.672607 102.0 491.972595 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337254 PEPMASS=439.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 260.0918 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337254 SCANS=15715 59.021301 63.0 71.017502 115.0 89.025299 283.0 101.0243 355.0 113.0242 116.0 119.034698 193.0 125.025703 213.0 143.034302 65.0 149.049606 183.0 161.042603 156.0 179.057297 219.0 188.030106 149.0 215.110199 120.0 221.070206 162.0 277.107788 136.0 295.140106 187.0 310.147888 96.0 439.076691 171.0 439.15741 485.0 439.181793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337255 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 140.12 Da; putative annotation: NONANOATE; putative formula: C9H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337255 SCANS=15716 59.012402 68.0 71.012398 79.0 73.028 38.0 85.028198 30.0 87.007401 325.0 89.022903 68.0 101.016403 14.0 101.023102 288.0 113.023003 65.0 119.033501 32.0 125.023102 34.0 131.034103 11.0 143.033905 69.0 157.122406 999.0 161.044601 26.0 323.097992 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337256 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 102.0315 Da; putative annotation: ""2,4-DIHYDROXYBUTANOIC ACID""; putative formula: C4H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:7115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337256 SCANS=15717 53.884102 19.0 54.512699 20.0 57.1241 19.0 59.013199 606.0 60.382 21.0 62.6436 19.0 62.855099 23.0 71.013298 416.0 73.223297 20.0 80.778801 21.0 81.086899 21.0 83.013397 28.0 85.029198 53.0 87.008598 36.0 89.024101 999.0 89.026802 53.0 89.137001 24.0 90.027603 38.0 100.153999 23.0 101.0242 403.0 111.008797 45.0 113.024498 275.0 114.732002 24.0 119.034897 439.0 119.038399 30.0 123.009003 32.0 125.0242 117.0 131.035095 53.0 143.035294 69.0 153.019196 35.0 153.092194 48.0 161.045807 55.0 169.014099 195.0 179.056107 110.0 191.034897 33.0 203.107803 24.0 221.118805 102.0 229.013901 27.0 254.836594 27.0 271.541809 25.0 275.020691 33.0 300.999786 70.0 401.182098 45.0 405.987488 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337257 PEPMASS=345.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9H-Purin-6-ylamino)acetic acid (delta mass: 153.0203 Da; putative annotation: ADENINE HYDROCHLORIDE; putative formula: C5H4ClN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337257 SCANS=15718 92.024498 40.0 92.025299 48.0 106.027496 45.0 106.028503 55.0 106.029602 47.0 107.033699 58.0 107.034698 131.0 107.035797 209.0 107.036797 215.0 107.037903 141.0 107.038902 68.0 132.028 56.0 132.029404 137.0 132.030899 226.0 132.032303 259.0 132.033707 179.0 132.035202 93.0 133.034805 100.0 133.036194 359.0 133.037704 688.0 133.039093 999.0 133.040604 889.0 133.042007 544.0 133.043503 227.0 133.044998 60.0 134.042694 66.0 134.044205 205.0 134.0457 350.0 134.047195 436.0 134.048599 328.0 134.050095 190.0 134.051605 68.0 148.040405 70.0 148.042099 134.0 148.043793 189.0 148.045502 158.0 148.047195 94.0 156.024506 52.0 156.026306 127.0 156.028198 209.0 156.029999 230.0 156.031906 154.0 156.033707 76.0 174.035706 89.0 174.037903 159.0 174.039993 206.0 174.042206 153.0 174.044403 84.0 218.027206 43.0 218.030197 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337258 PEPMASS=587.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 294.2195 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:10_ALA_ester_V70_NMBHA_F2:scan:3520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337258 SCANS=15719 121.102203 44.0 171.102707 103.0 182.131104 11.0 183.139008 134.0 211.134003 29.0 231.211899 18.0 275.201691 299.0 293.212311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337259 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 123.0682 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:3765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337259 SCANS=15720 50.743801 12.0 56.911598 12.0 59.012699 24.0 62.314098 14.0 72.618896 14.0 75.017601 14.0 86.5951 13.0 95.889702 12.0 102.764801 12.0 107.036499 77.0 107.129501 12.0 108.658997 12.0 112.9842 22.0 114.628197 14.0 120.044403 69.0 121.052101 120.0 122.059898 999.0 123.4701 13.0 124.039299 17.0 134.059906 48.0 135.067596 31.0 136.075607 522.0 165.807098 14.0 171.117401 14.0 177.584198 12.0 183.052399 15.0 214.123199 48.0 218.345306 17.0 218.352402 21.0 230.117798 19.0 234.743393 13.0 242.105392 85.0 247.727905 16.0 257.128601 451.0 266.236298 13.0 316.665497 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337260 PEPMASS=755.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 606.3543 Da; putative annotation: N/A; putative formula: C34H42N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337260 SCANS=15721 56.1936 75.0 59.012402 122.0 71.012398 176.0 71.281303 78.0 76.532501 73.0 87.0439 212.0 89.0233 412.0 91.0802 71.0 101.059303 115.0 112.9842 115.0 113.023102 131.0 131.0336 173.0 147.598404 74.0 149.044601 295.0 149.596207 85.0 191.667801 74.0 253.216293 109.0 302.55069 78.0 494.057892 84.0 755.399292 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337261 PEPMASS=926.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 745.4067 Da; putative annotation: N/A; putative formula: C39H60N3O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337261 SCANS=15722 71.012604 61.0 73.028198 42.0 83.012802 33.0 85.028503 32.0 87.0075 15.0 89.023201 97.0 97.028397 12.0 101.0233 999.0 103.039001 132.0 113.023499 60.0 115.039101 34.0 119.033997 71.0 125.023499 20.0 131.034195 47.0 143.034195 342.0 145.0495 43.0 163.060501 708.0 205.071594 223.0 218.705597 11.0 247.082596 639.0 265.093597 120.0 289.094086 16.0 307.103699 96.0 393.1409 30.0 411.154694 16.0 453.162903 94.0 471.173004 208.0 880.487427 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337262 PEPMASS=399.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337262 SCANS=15723 50.1819 170.0 53.829399 167.0 53.8325 155.0 55.326801 158.0 55.9016 158.0 57.0336 233.0 59.012798 824.0 64.214401 167.0 69.0336 183.0 71.012703 502.0 72.991997 674.0 73.028397 632.0 75.007797 341.0 76.640602 166.0 77.732101 176.0 78.263702 156.0 83.012802 338.0 83.049301 218.0 85.028503 639.0 87.007401 464.0 89.023598 367.0 97.028297 502.0 99.008003 213.0 101.023399 641.0 104.670898 188.0 113.023201 654.0 121.065102 218.0 123.044197 307.0 125.023598 198.0 127.038597 185.0 145.144104 172.0 160.841507 244.0 177.076294 469.0 193.810898 205.0 217.087997 173.0 220.449005 999.0 244.353806 189.0 262.614502 196.0 303.153107 239.0 322.291107 185.0 353.145508 953.0 399.129913 902.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337263 PEPMASS=262.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 113.049 Da; putative annotation: N/A; putative formula: C5H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337263 SCANS=15724 57.0336 150.0 59.012699 982.0 71.012802 999.0 72.991898 154.0 73.028397 260.0 74.023697 429.0 75.007599 208.0 83.013 229.0 85.028503 457.0 87.0075 727.0 88.220398 123.0 89.023499 993.0 90.932404 185.0 99.007698 315.0 99.043999 146.0 101.0233 704.0 101.826698 152.0 102.829102 121.0 111.007698 483.0 113.023399 582.0 115.002502 245.0 115.039001 181.0 116.0709 162.0 117.018204 384.0 119.034103 157.0 129.018494 404.0 131.034103 380.0 143.034302 207.0 147.057602 203.0 159.029999 265.0 161.046005 199.0 171.076599 210.0 172.975006 340.0 173.044403 269.0 199.108093 657.0 203.055405 382.0 218.066101 176.0 219.070206 561.0 221.066498 441.0 222.801804 152.0 222.823898 161.0 242.360306 130.0 248.083099 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337264 PEPMASS=567.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 388.2814 Da; putative annotation: N/A; putative formula: C25H42O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:11613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337264 SCANS=15725 52.8195 108.0 58.8116 115.0 59.013199 882.0 60.194302 118.0 68.655403 145.0 71.013298 740.0 71.7966 146.0 73.0289 158.0 82.330002 143.0 82.815598 143.0 85.029099 293.0 86.258202 137.0 87.273003 140.0 87.5644 145.0 89.0242 798.0 95.178001 155.0 97.867203 152.0 101.0242 999.0 102.956703 221.0 112.985802 194.0 113.024399 511.0 119.035004 319.0 121.5056 161.0 132.941605 158.0 161.045303 242.0 169.014008 419.0 176.591705 164.0 232.735992 158.0 267.103088 155.0 300.997986 171.0 321.734192 172.0 341.269897 782.0 342.047089 155.0 378.588593 172.0 406.252686 188.0 449.276001 349.0 517.122314 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337265 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337265 SCANS=15726 57.0336 34.0 59.0093 16.0 59.012798 522.0 71.012802 210.0 73.028397 235.0 75.007797 67.0 81.033401 14.0 82.829697 12.0 83.012901 164.0 85.028503 100.0 87.0075 25.0 89.023399 214.0 90.770401 12.0 97.028198 21.0 99.0075 43.0 99.043999 14.0 101.023499 357.0 103.038597 12.0 111.008499 11.0 113.023499 137.0 114.111603 12.0 115.000999 12.0 125.023499 14.0 129.018295 117.0 131.034195 82.0 133.049194 33.0 143.033798 28.0 147.029007 165.0 155.369797 13.0 161.029297 20.0 161.0448 999.0 161.056305 15.0 161.060699 21.0 162.048203 27.0 164.070602 35.0 189.0392 19.0 207.050293 122.0 207.085205 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337266 PEPMASS=303.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 126.0793 Da; putative annotation: N/A; putative formula: C6H10N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337266 SCANS=15727 54.162601 65.0 54.459202 78.0 57.033699 107.0 59.012798 189.0 61.987499 127.0 71.012802 305.0 74.023399 103.0 75.007797 252.0 79.947502 70.0 85.028297 446.0 87.007797 284.0 88.039497 203.0 89.023499 165.0 91.952499 80.0 99.007599 124.0 115.002899 362.0 115.0858 66.0 129.018295 634.0 132.028595 164.0 141.018707 159.0 159.029297 258.0 169.097305 193.0 170.081299 70.0 173.950806 78.0 182.0448 85.0 183.0495 162.0 187.108307 999.0 188.091904 362.0 190.546204 94.0 231.353394 84.0 241.120499 106.0 259.131409 71.0 297.407013 71.0 303.071686 659.0 303.120605 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337267 PEPMASS=488.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 339.1913 Da; putative annotation: N/A; putative formula: C16H29N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337267 SCANS=15728 59.012901 396.0 59.799999 192.0 71.012802 649.0 77.807701 221.0 89.023499 581.0 101.349998 230.0 101.708504 278.0 113.023102 343.0 128.0345 767.0 131.034805 505.0 197.9534 208.0 220.909195 430.0 223.082199 999.0 224.0849 726.0 238.451599 256.0 275.275604 229.0 316.442505 239.0 317.145813 276.0 356.127991 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337268 PEPMASS=535.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 374.3029 Da; putative annotation: N/A; putative formula: C21H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337268 SCANS=15729 51.290001 80.0 59.0131 470.0 65.579903 115.0 70.443703 78.0 71.0131 366.0 73.028702 201.0 76.743401 81.0 78.393303 118.0 78.397697 309.0 83.013199 80.0 85.029099 193.0 87.007797 76.0 87.503197 75.0 89.024101 84.0 95.013702 107.0 101.024101 888.0 105.5159 90.0 113.024498 606.0 161.045395 999.0 167.993698 82.0 313.551788 184.0 313.583893 599.0 326.682098 95.0 406.94101 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337269 PEPMASS=179.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 20.0077 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-pt1x_ISTDmix-BioS-pt1x_1_Rg70to1050-CE102040-leaf-S1_Run330:scan:6750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337269 SCANS=15730 51.233398 13.0 56.373001 14.0 71.013298 17.0 74.314796 16.0 78.135101 16.0 78.139603 15.0 83.800301 17.0 87.0084 40.0 103.831001 14.0 117.528801 17.0 135.045303 50.0 151.040207 23.0 158.938599 79.0 159.046799 428.0 161.045807 26.0 177.057297 58.0 178.843094 35.0 178.944901 29.0 179.036407 47.0 179.053207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337270 PEPMASS=257.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Oxododecanedioic acid (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337270 SCANS=15731 56.2789 13.0 57.0345 18.0 59.013802 73.0 71.050301 37.0 73.029602 20.0 78.919098 58.0 79.957497 36.0 80.965302 15.0 83.0504 29.0 93.034599 10.0 96.960197 60.0 97.029701 50.0 97.066002 48.0 99.008904 225.0 109.066101 22.0 110.037498 16.0 111.081802 24.0 113.024803 13.0 123.081902 10.0 125.097397 619.0 135.081802 17.0 137.024902 13.0 137.097504 20.0 139.113205 48.0 153.092407 14.0 153.128693 16.0 163.113205 131.0 179.1082 11.0 181.087906 11.0 181.123901 480.0 185.118698 38.0 195.139694 15.0 197.118805 17.0 207.103104 778.0 207.114899 12.0 211.134293 25.0 213.059204 94.0 213.092896 19.0 213.113297 14.0 213.150101 34.0 217.687805 24.0 224.934601 11.0 225.113693 999.0 239.128494 21.0 257.049011 43.0 257.084595 29.0 257.119202 23.0 257.139893 80.0 257.155304 13.0 257.1763 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337271 PEPMASS=465.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 302.2246 Da; putative annotation: N/A; putative formula: C20H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-01:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337271 SCANS=15732 57.034 246.0 59.013302 627.0 71.013397 566.0 71.049896 167.0 73.028999 436.0 75.912804 77.0 83.049896 223.0 85.029297 139.0 87.044899 167.0 89.0242 284.0 91.914101 143.0 95.050201 85.0 96.959999 413.0 96.969803 82.0 97.029503 147.0 97.065804 143.0 99.044899 160.0 101.0243 82.0 101.060799 101.0 109.0662 84.0 111.081703 113.0 112.985497 77.0 113.097298 81.0 115.040199 231.0 115.076599 147.0 120.996803 90.0 124.077103 95.0 127.040398 88.0 127.0765 77.0 129.055801 124.0 129.092407 142.0 136.040497 270.0 144.042999 293.0 145.050797 656.0 163.802399 78.0 193.160202 300.0 193.917206 101.0 209.155197 102.0 211.170395 99.0 255.160095 138.0 259.18161 100.0 291.172485 118.0 322.886597 77.0 333.243286 92.0 343.050415 78.0 421.297089 427.0 422.300201 132.0 423.312012 183.0 465.286194 636.0 465.322815 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337272 PEPMASS=807.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 323.9869 Da; putative annotation: N/A; putative formula: C13H11O4P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:6990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337272 SCANS=15733 56.4506 49.0 57.259602 44.0 62.547001 53.0 67.358597 53.0 78.281097 61.0 95.127197 51.0 96.208397 64.0 104.172699 56.0 112.937401 53.0 113.0243 124.0 117.591698 52.0 122.469803 50.0 125.024399 217.0 128.170898 53.0 135.285599 53.0 140.932907 62.0 142.283997 54.0 150.970993 49.0 165.019104 105.0 168.005997 100.0 169.014099 999.0 170.017395 88.0 173.4655 59.0 193.014297 101.0 195.3255 59.0 198.766693 53.0 211.024597 388.0 211.156204 58.0 222.869202 60.0 223.0233 63.0 224.991394 54.0 230.225601 59.0 233.006607 75.0 237.179794 54.0 249.040207 160.0 271.045013 83.0 275.019501 155.0 300.999207 459.0 302.002197 135.0 313.056 68.0 322.981689 229.0 790.318115 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337273 PEPMASS=927.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306715 Quercetin-3,4'-O-di-beta-glucoside (delta mass: 302.0436 Da; putative annotation: N/A; putative formula: C16H14O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337273 SCANS=15734 50.605499 58.0 51.5121 61.0 52.884998 71.0 53.894299 69.0 58.917198 92.0 60.308498 66.0 60.960098 73.0 77.739998 79.0 82.311096 72.0 82.851997 70.0 91.913803 128.0 122.533699 95.0 124.104401 88.0 129.730301 89.0 139.967102 78.0 141.273193 84.0 146.558304 75.0 146.871002 82.0 151.003494 139.0 152.2668 97.0 152.832703 93.0 153.240204 94.0 154.046799 74.0 162.106705 74.0 172.159805 93.0 179.512604 94.0 181.001999 85.0 182.568405 83.0 300.027313 999.0 301.03479 719.0 302.038086 164.0 307.554901 85.0 346.437897 94.0 363.34259 86.0 463.087585 323.0 464.0914 126.0 522.599121 95.0 535.940002 106.0 710.908203 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337274 PEPMASS=985.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 792.424 Da; putative annotation: N/A; putative formula: C52H61N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337274 SCANS=15735 72.992302 27.0 85.031097 64.0 89.020897 13.0 95.013397 47.0 101.025398 31.0 103.001602 21.0 103.036797 10.0 112.979401 13.0 113.021698 197.0 118.995201 16.0 129.013794 13.0 131.0327 132.0 133.015503 41.0 134.792007 34.0 134.850204 15.0 146.039597 10.0 146.962006 22.0 157.011597 40.0 163.022598 19.0 175.026505 69.0 175.955505 16.0 193.0345 999.0 194.036407 22.0 195.035904 18.0 224.992599 15.0 245.911102 28.0 274.074493 15.0 274.90799 16.0 360.918701 16.0 443.101013 17.0 517.319214 12.0 517.380371 17.0 705.377686 15.0 716.274292 20.0 985.467224 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337275 PEPMASS=343.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 164.0684 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337275 SCANS=15736 50.106201 128.0 59.013302 460.0 64.599998 129.0 66.409798 127.0 71.013397 248.0 76.9328 160.0 77.1455 163.0 87.566299 156.0 89.0242 587.0 101.0242 204.0 103.733101 157.0 113.024498 181.0 119.035202 421.0 127.040199 393.0 127.994102 154.0 146.239502 148.0 151.783493 168.0 161.045502 293.0 161.949097 160.0 166.833206 176.0 170.371902 167.0 171.030106 669.0 179.056702 174.0 198.4422 169.0 219.532806 184.0 227.798798 152.0 236.685806 155.0 297.11911 999.0 298.123199 264.0 316.578613 165.0 323.016205 161.0 331.381104 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337276 PEPMASS=460.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 281.8926 Da; putative annotation: N/A; putative formula: C10H2O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337276 SCANS=15737 71.012604 437.0 72.007797 36.0 72.0159 13.0 72.991898 47.0 73.028297 30.0 74.023499 20.0 75.007599 13.0 81.033302 20.0 83.012604 28.0 85.028297 61.0 87.007599 111.0 89.023201 999.0 90.026497 36.0 95.012703 16.0 97.028397 47.0 99.007698 32.0 101.0233 766.0 102.026604 34.0 103.002502 22.0 104.034203 417.0 113.0233 303.0 114.026604 15.0 118.049896 100.0 118.929604 70.0 119.033897 455.0 120.0373 21.0 120.926903 18.0 125.0233 177.0 131.033798 55.0 143.033997 164.0 144.037292 13.0 149.044601 52.0 161.044693 177.0 162.048203 13.0 179.055405 363.0 180.058594 22.0 185.044998 37.0 208.960693 22.0 221.066605 80.0 235.082306 209.0 236.085403 16.0 253.092896 126.0 254.096207 17.0 263.077606 67.0 268.071014 32.0 287.077393 29.0 305.088013 30.0 378.047913 92.0 415.146393 522.0 416.149506 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337277 PEPMASS=446.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 98.0488 Da; putative annotation: N/A; putative formula: C4H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337277 SCANS=15738 96.972504 33.0 114.019501 107.0 127.052101 226.0 128.034103 360.0 131.045898 77.0 146.043793 81.0 172.061401 88.0 184.072906 45.0 185.057007 137.0 210.047195 145.0 295.061005 230.0 330.094299 91.0 348.104706 999.0 348.157288 94.0 393.105103 332.0 402.1586 201.0 428.139801 346.0 446.165192 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337278 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2,3-Dihydro-1-benzofuran-5-yl)propanoic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_128NEG:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337278 SCANS=15739 58.066799 10.0 73.0299 73.0 105.035301 14.0 117.071701 18.0 119.051201 115.0 133.066895 13.0 135.082306 12.0 145.067001 29.0 147.082703 225.0 151.114197 15.0 159.082901 20.0 161.098404 48.0 163.078003 20.0 173.476501 16.0 179.109207 70.0 191.072998 999.0 191.104599 110.0 205.088593 54.0 223.099304 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337279 PEPMASS=591.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.2102 Da; putative annotation: N/A; putative formula: C16H29N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337279 SCANS=15740 51.765202 67.0 59.012798 524.0 59.4562 83.0 61.880699 71.0 67.068398 66.0 70.955902 78.0 71.012802 269.0 73.028503 254.0 81.186798 63.0 83.012802 94.0 89.023399 263.0 101.0233 999.0 103.039001 156.0 109.835503 69.0 113.023499 159.0 115.038902 87.0 119.033897 241.0 132.793701 70.0 143.034302 235.0 143.291504 74.0 161.044601 448.0 163.060501 235.0 193.480301 85.0 205.070908 278.0 215.799896 135.0 215.812607 225.0 247.082108 376.0 303.490692 87.0 303.509186 254.0 315.596191 79.0 340.766113 77.0 373.824707 72.0 487.217194 81.0 545.257202 89.0 575.285217 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337280 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 237.1727 Da; putative annotation: N/A; putative formula: C14H23NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C7:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337280 SCANS=15741 59.013199 374.0 66.4561 78.0 71.013298 779.0 73.029099 317.0 83.013702 91.0 85.029198 415.0 89.024399 322.0 95.013496 99.0 101.0243 999.0 113.0242 407.0 119.034897 83.0 129.708496 76.0 159.030594 144.0 161.045807 412.0 171.666794 88.0 196.7173 80.0 209.156494 124.0 213.583603 103.0 235.532196 85.0 251.146698 89.0 317.406891 81.0 371.207001 618.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337281 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 88.0524 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337281 SCANS=15742 57.034 14.0 59.0131 674.0 59.016701 33.0 71.0131 411.0 72.992401 13.0 73.028702 48.0 75.008003 36.0 83.013 26.0 85.028801 148.0 87.008301 19.0 89.018303 16.0 89.023598 272.0 90.051102 10.0 93.034103 14.0 95.013199 42.0 99.007896 30.0 101.023598 241.0 105.018501 999.0 105.026604 22.0 106.021599 22.0 111.044098 13.0 112.987396 17.0 113.023598 153.0 117.982101 10.0 119.034103 83.0 119.043297 15.0 127.038902 17.0 131.0336 18.0 132.225296 11.0 135.065399 157.0 142.997803 24.0 143.0345 25.0 161.044998 57.0 173.541504 90.0 179.055298 53.0 187.333298 14.0 191.055405 789.0 192.059296 31.0 223.953705 13.0 239.264206 12.0 258.608704 11.0 297.118988 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337282 PEPMASS=1244.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00639 PG 32:2 (delta mass: 527.2989 Da; putative annotation: N/A; putative formula: C21H45N5O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_B1_NEG:scan:5306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337282 SCANS=15743 78.9589 38.0 79.7192 18.0 87.044998 14.0 101.0606 11.0 152.995804 68.0 171.007004 23.0 224.069199 22.0 253.2173 999.0 254.220901 16.0 279.232513 216.0 389.208893 22.0 463.250092 22.0 481.256592 11.0 504.30899 80.0 717.470215 376.0 717.633301 12.0 804.933716 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337283 PEPMASS=387.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rhizonic acid (delta mass: 192.0368 Da; putative annotation: N/A; putative formula: C2N12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0044_MX746106_negBA_10-010:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337283 SCANS=15744 59.011299 26.0 121.0317 60.0 134.031906 71.0 134.060104 32.0 135.043396 95.0 136.051102 116.0 137.0569 16.0 147.042999 17.0 148.014999 58.0 148.057297 17.0 149.021393 142.0 149.059692 33.0 150.030106 34.0 163.040894 162.0 164.047394 26.0 180.040894 37.0 188.953201 28.0 193.0504 86.0 195.062393 999.0 225.954803 10.0 241.088806 21.0 271.0961 34.0 283.093689 52.0 284.091003 17.0 284.115204 35.0 311.0755 60.0 311.094391 54.0 325.111908 49.0 343.110596 179.0 343.124115 38.0 387.11441 162.0 387.131592 27.0 387.209106 13.0 387.249207 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337284 PEPMASS=895.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 448.2583 Da; putative annotation: N/A; putative formula: C25H40N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_RG10_01_8508:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337284 SCANS=15745 85.029999 95.0 89.024902 60.0 99.008202 43.0 101.0242 127.0 113.025002 161.0 119.038803 21.0 125.024696 34.0 129.020294 18.0 143.034393 35.0 149.045395 38.0 159.030701 38.0 161.045502 839.0 162.048203 13.0 179.055801 53.0 233.065308 27.0 293.087891 14.0 315.181885 999.0 316.185608 120.0 359.161987 13.0 447.223297 720.0 448.22699 90.0 448.282593 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337285 PEPMASS=271.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 138.1045 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:9950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337285 SCANS=15746 56.629601 37.0 59.0131 195.0 62.639801 36.0 66.8666 37.0 69.926201 36.0 71.013199 124.0 73.0289 81.0 83.049698 40.0 84.2435 43.0 84.706497 50.0 84.851997 37.0 88.397697 40.0 91.508202 43.0 97.029198 52.0 105.204002 37.0 111.8825 42.0 113.060997 65.0 115.039902 999.0 116.043602 65.0 118.390099 42.0 118.413696 36.0 119.0868 63.0 123.124496 44.0 130.983505 49.0 137.097107 404.0 137.101395 40.0 145.050903 150.0 152.980698 82.0 155.107803 323.0 158.002701 42.0 161.559998 49.0 168.8293 43.0 169.972702 41.0 170.443207 44.0 171.103104 50.0 180.975693 99.0 191.144196 54.0 191.527496 44.0 196.970795 50.0 197.119095 74.0 199.097794 62.0 201.113403 67.0 210.211899 44.0 221.125793 47.0 224.965607 133.0 235.134094 56.0 242.976196 189.0 253.145203 129.0 264.543701 45.0 271.155609 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337286 PEPMASS=299.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H9:scan:78 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337286 SCANS=15747 59.013199 304.0 71.013397 49.0 72.992699 11.0 73.028999 21.0 75.008301 44.0 83.013603 13.0 83.049797 18.0 85.029198 16.0 87.008301 14.0 89.0242 90.0 93.0345 24.0 96.9599 14.0 96.969597 34.0 99.045097 12.0 101.024498 65.0 112.985901 24.0 113.024597 27.0 115.040199 16.0 117.019997 11.0 117.056 69.0 118.050903 15.0 118.059196 11.0 119.035202 999.0 123.045303 12.0 136.962494 17.0 137.024597 98.0 153.056198 16.0 167.0354 22.0 178.973206 14.0 179.056396 14.0 190.973206 13.0 299.078186 11.0 299.1138 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337287 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A9:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337287 SCANS=15748 50.296001 173.0 52.0634 157.0 59.0131 660.0 65.358597 171.0 71.013298 230.0 73.386703 189.0 85.029297 271.0 89.023903 241.0 95.049797 198.0 95.182503 180.0 101.024101 216.0 115.040298 207.0 121.029701 999.0 139.076797 254.0 236.384705 203.0 239.215897 200.0 301.131592 422.0 301.166199 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337288 PEPMASS=621.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180613-03!1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337288 SCANS=15749 98.021103 136.0 98.022003 288.0 98.023003 450.0 98.023903 457.0 98.024803 297.0 98.025703 145.0 167.080002 188.0 167.082108 219.0 167.084106 156.0 181.092407 283.0 181.094696 519.0 181.097 731.0 181.099304 628.0 181.101593 381.0 181.103897 153.0 185.086807 180.0 185.089203 348.0 185.091599 514.0 185.093994 473.0 185.096405 295.0 185.098801 130.0 199.1008 227.0 199.1035 542.0 199.106201 884.0 199.108795 999.0 199.111496 696.0 199.114197 372.0 203.104095 138.0 217.113602 212.0 217.116592 345.0 217.119705 387.0 217.122696 268.0 217.125793 142.0 385.190094 162.0 385.197205 371.0 385.204407 597.0 385.211609 652.0 385.218689 444.0 385.225891 232.0 399.207092 130.0 399.214691 252.0 399.22229 372.0 399.229797 342.0 399.237396 213.0 585.291687 306.0 585.305115 636.0 585.318481 988.0 585.331909 994.0 585.345398 645.0 585.358826 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337289 PEPMASS=336.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 158.0196 Da; putative annotation: N/A; putative formula: C3H-2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337289 SCANS=15750 92.051399 16.0 116.051697 370.0 120.046097 33.0 132.046295 13.0 134.0616 64.0 136.040298 86.0 178.049103 999.0 200.031403 166.0 230.043503 33.0 246.038605 15.0 250.120102 24.0 268.082306 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337290 PEPMASS=443.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 196.0731 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run782:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337290 SCANS=15751 123.045303 79.0 150.032303 146.0 152.011597 95.0 165.055695 999.0 166.059097 162.0 167.035004 588.0 167.060806 112.0 168.038406 89.0 169.039795 87.0 195.066299 464.0 196.069702 79.0 197.071594 78.0 202.078796 107.0 245.012604 131.0 246.0159 81.0 247.008408 345.0 277.019409 163.0 315.087585 149.0 317.093506 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337291 PEPMASS=698.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 505.2404 Da; putative annotation: N/A; putative formula: C37H31NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8341:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337291 SCANS=15752 71.750099 33.0 72.9935 71.0 73.030098 54.0 89.033096 52.0 97.026901 49.0 99.005096 51.0 101.024101 111.0 103.005898 126.0 106.041702 52.0 109.033203 33.0 113.027802 314.0 117.020599 42.0 119.039398 45.0 123.577003 62.0 127.038498 149.0 129.020493 74.0 131.033997 81.0 145.050598 299.0 163.024094 57.0 175.026794 77.0 179.057007 218.0 187.059296 32.0 193.034607 999.0 229.076096 51.0 274.102814 44.0 307.101196 82.0 329.041107 31.0 331.106812 69.0 346.177185 104.0 367.125885 41.0 409.345001 64.0 433.406586 30.0 435.15271 628.0 435.617004 29.0 436.153809 63.0 439.299988 31.0 439.355408 46.0 453.154297 45.0 453.314514 41.0 455.318115 336.0 456.321198 73.0 573.255981 33.0 574.309021 36.0 675.283081 134.0 675.337402 118.0 675.786621 62.0 693.340393 135.0 694.357788 60.0 697.3255 82.0 698.34552 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337292 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-Anisic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337292 SCANS=15753 59.013699 237.0 71.013802 115.0 75.008698 35.0 85.029503 45.0 89.024399 33.0 93.034599 910.0 95.050201 57.0 101.024498 49.0 107.050301 257.0 113.024498 41.0 119.050201 29.0 121.029503 146.0 123.045197 317.0 133.029602 50.0 135.045197 167.0 149.024399 90.0 150.032303 77.0 151.0401 999.0 202.078796 199.0 202.095795 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337293 PEPMASS=272.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 79.9481 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060067:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337293 SCANS=15754 65.395203 20.0 67.072197 20.0 67.566299 18.0 68.230003 15.0 68.587097 16.0 72.529602 17.0 75.32 15.0 79.322304 16.0 81.940804 16.0 84.799004 16.0 91.342003 17.0 92.822701 15.0 95.298103 19.0 96.960098 339.0 96.9692 18.0 102.723 18.0 109.968803 17.0 111.0495 22.0 113.024696 24.0 123.1586 20.0 126.391502 15.0 127.973999 15.0 131.457504 30.0 131.472107 42.0 131.4832 58.0 131.492203 69.0 131.502304 62.0 131.509293 39.0 131.514999 26.0 131.523407 20.0 131.538498 21.0 131.5457 24.0 138.970001 30.0 139.503601 17.0 149.528702 15.0 157.369293 17.0 158.293701 17.0 175.024506 76.0 182.2715 18.0 192.980606 25.0 193.035202 999.0 194.038803 25.0 196.1241 16.0 198.761902 25.0 205.703705 16.0 206.6194 19.0 225.818207 17.0 236.970901 75.0 254.9814 214.0 259.059906 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337294 PEPMASS=135.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzene-1,2,4-triol (delta mass: 9.9829 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337294 SCANS=15755 79.017197 863.0 84.585297 10.0 91.0177 49.0 93.033401 50.0 95.0121 59.0 97.027901 493.0 107.012199 204.0 107.018898 11.0 108.020798 33.0 123.007896 44.0 125.022903 999.0 129.092194 11.0 134.863907 59.0 134.893997 16.0 135.007401 238.0 135.043793 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337295 PEPMASS=697.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 356.2025 Da; putative annotation: N/A; putative formula: C22H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337295 SCANS=15756 59.010502 30.0 59.014099 413.0 62.934299 17.0 71.014297 215.0 77.479103 42.0 85.0299 42.0 89.024803 265.0 90.071899 18.0 101.025002 188.0 113.025002 108.0 119.035797 102.0 173.097702 125.0 173.128494 19.0 179.108505 24.0 261.151215 34.0 309.185913 41.0 311.2034 790.0 311.248993 39.0 313.217102 51.0 315.193695 22.0 327.195496 26.0 329.214111 283.0 337.18219 311.0 355.192993 999.0 373.20401 53.0 491.266693 36.0 517.245178 388.0 519.259277 95.0 535.257202 381.0 560.895874 18.0 577.263306 29.0 656.918213 19.0 697.31073 952.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337296 PEPMASS=485.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.1275 Da; putative annotation: N/A; putative formula: C10H24N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337296 SCANS=15757 51.117599 101.0 53.5569 99.0 59.014198 857.0 66.419098 103.0 67.510597 112.0 71.014297 435.0 75.009003 276.0 77.683502 106.0 82.492104 110.0 85.029999 343.0 86.604103 97.0 87.009499 150.0 89.025002 244.0 95.409698 108.0 99.009399 325.0 101.0252 203.0 106.182701 111.0 116.929298 440.0 127.001801 557.0 129.020294 367.0 130.785599 101.0 134.037796 722.0 134.744705 99.0 142.326294 102.0 161.047699 125.0 164.028198 100.0 177.0224 175.0 177.040802 999.0 178.028198 666.0 179.034805 157.0 191.056793 247.0 201.982895 123.0 223.132904 170.0 230.291397 99.0 249.111893 368.0 275.093597 404.0 293.103485 651.0 307.120087 339.0 331.175812 151.0 349.043915 124.0 467.157196 156.0 485.084686 155.0 485.167694 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337297 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 2.3912 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S025:scan:6061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337297 SCANS=15758 121.0326 28.0 146.047394 124.0 215.128494 392.0 255.087997 41.0 257.04541 41.0 257.054901 124.0 259.117096 999.0 260.015991 207.0 260.044495 124.0 260.949707 124.0 261.009491 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337298 PEPMASS=546.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 270.9769 Da; putative annotation: N/A; putative formula: C6H5N7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S051:scan:5246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337298 SCANS=15759 119.051399 101.0 135.048492 55.0 136.054001 109.0 148.077698 143.0 149.061295 70.0 151.076202 112.0 153.030807 302.0 162.022705 88.0 183.041397 71.0 195.066498 437.0 196.067505 81.0 197.069 76.0 243.061005 404.0 244.063507 59.0 246.044205 383.0 247.049393 66.0 275.023193 999.0 276.021515 214.0 277.0224 81.0 278.062286 91.0 279.032104 87.0 280.086395 69.0 297.002014 121.0 304.088593 95.0 312.976898 164.0 342.098297 53.0 487.132599 70.0 503.125092 123.0 504.156403 58.0 509.107086 129.0 509.132599 75.0 510.115601 111.0 511.060394 72.0 511.168396 59.0 512.075012 72.0 512.109497 55.0 516.118286 56.0 519.094971 335.0 520.09552 137.0 521.086792 59.0 522.067078 167.0 523.093323 52.0 523.127014 69.0 524.15033 59.0 525.070679 119.0 525.093018 170.0 527.158875 56.0 528.068115 105.0 529.064697 76.0 541.123779 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337299 PEPMASS=872.683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 693.627 Da; putative annotation: N/A; putative formula: C43H83NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:12475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337299 SCANS=15760 69.256203 15.0 69.259697 438.0 71.012398 139.0 89.022903 441.0 91.855598 50.0 97.267097 30.0 97.975899 30.0 101.023003 210.0 112.851898 19.0 113.023499 120.0 119.033699 327.0 123.136803 19.0 131.033798 36.0 131.613403 21.0 143.033707 82.0 149.044006 36.0 159.756805 23.0 161.044693 108.0 179.055206 321.0 188.762207 21.0 219.007904 25.0 341.529602 21.0 367.35791 30.0 422.401794 174.0 517.68512 21.0 664.624023 291.0 826.678772 999.0 827.672791 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337300 PEPMASS=752.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 573.1943 Da; putative annotation: N/A; putative formula: C32H35N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337300 SCANS=15761 59.013599 999.0 61.557301 413.0 71.013802 699.0 78.959396 524.0 85.4571 391.0 87.008904 678.0 89.024803 492.0 90.878098 401.0 91.995102 534.0 100.4422 448.0 101.0252 799.0 113.025703 478.0 119.035797 946.0 138.919495 464.0 140.460999 418.0 179.057098 500.0 221.067703 655.0 299.046112 423.0 372.139099 430.0 383.120789 719.0 587.186279 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337301 PEPMASS=323.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AC000427 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 74.0043 Da; putative annotation: N/A; putative formula: CH3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ra.ac._2-A,7_01_16856:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337301 SCANS=15762 57.111599 42.0 62.716999 84.0 64.403397 82.0 66.7071 62.0 68.225197 48.0 100.041199 78.0 101.030197 122.0 108.762299 48.0 114.475098 72.0 115.9244 56.0 117.6054 66.0 123.289703 42.0 124.0429 92.0 126.296097 82.0 133.067993 118.0 134.064102 106.0 135.084595 84.0 143.092499 238.0 145.0634 122.0 146.036804 60.0 157.052795 74.0 159.072495 52.0 160.089294 70.0 161.096802 420.0 163.061401 50.0 169.9263 78.0 174.110001 60.0 175.705597 82.0 186.058899 66.0 186.701004 44.0 186.996307 80.0 187.084106 102.0 188.704102 50.0 189.053207 54.0 199.459503 40.0 204.317093 114.0 205.086807 999.0 205.499695 42.0 206.087799 174.0 215.356598 60.0 218.070908 80.0 228.741699 64.0 231.065994 102.0 243.066803 88.0 249.078293 364.0 250.068893 50.0 256.04599 64.0 259.752808 114.0 261.083893 168.0 262.069611 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337302 PEPMASS=433.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 240.1754 Da; putative annotation: N/A; putative formula: C13H25N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_3_NEG_C18:scan:10373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337302 SCANS=15763 52.689602 89.0 57.0345 158.0 59.013699 500.0 69.101196 83.0 71.013702 475.0 72.993301 186.0 73.029503 131.0 75.008598 523.0 78.959099 189.0 85.029297 593.0 87.008499 418.0 89.024399 136.0 92.2043 98.0 95.014099 99.0 99.008301 99.0 100.933403 141.0 103.003304 131.0 108.402496 105.0 111.610603 89.0 113.0243 697.0 116.9282 299.0 152.996002 477.0 163.650299 101.0 193.035904 117.0 200.284302 87.0 239.166 137.0 257.176697 446.0 259.131287 114.0 319.158295 108.0 331.708313 116.0 415.252411 105.0 433.210114 999.0 433.261108 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337303 PEPMASS=1151.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 486.1491 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_22:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337303 SCANS=15764 528.270691 767.0 545.176025 344.0 545.176025 458.0 647.193481 381.0 647.19751 384.0 647.201599 406.0 647.201599 436.0 647.201599 446.0 647.201599 982.0 648.204285 391.0 648.208374 433.0 665.206421 419.0 750.211792 443.0 767.239807 508.0 767.244202 541.0 767.252991 341.0 767.252991 563.0 827.26178 588.0 827.26178 999.0 827.266418 678.0 827.266418 742.0 827.266418 757.0 827.266418 867.0 827.270874 488.0 827.275513 561.0 827.289185 349.0 828.276611 384.0 869.26593 416.0 869.280029 396.0 911.278687 428.0 911.278687 511.0 911.28833 349.0 912.286194 468.0 912.291016 366.0 929.290222 431.0 929.299927 428.0 929.304688 409.0 989.308105 486.0 989.318115 518.0 989.32312 339.0 989.32312 496.0 1031.311768 488.0 1031.332153 384.0 1032.337646 416.0 1073.319092 825.0 1073.324341 456.0 1073.334717 466.0 1074.339478 389.0 1151.282471 421.0 1151.325562 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337304 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337304 SCANS=15765 50.8246 34.0 52.088501 34.0 53.165401 38.0 59.012798 197.0 61.112598 38.0 67.417297 41.0 73.028397 113.0 81.0336 61.0 85.028297 66.0 86.702301 39.0 87.007698 999.0 89.0233 109.0 99.0075 47.0 101.0233 140.0 103.039299 44.0 105.598 38.0 108.984497 39.0 109.824898 46.0 113.0233 141.0 115.002899 58.0 116.272697 42.0 117.018303 86.0 119.033997 74.0 125.023399 178.0 129.018097 77.0 131.033997 135.0 135.028503 44.0 140.838699 40.0 145.013306 184.0 151.381104 41.0 151.6978 37.0 162.944 40.0 164.832306 43.0 165.966507 47.0 177.039597 174.0 177.0634 43.0 188.460098 37.0 204.835403 39.0 211.612595 41.0 217.875305 87.0 225.821594 45.0 236.977707 44.0 265.056 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337305 PEPMASS=242.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:34_b1t3_Pbt:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337305 SCANS=15766 58.028599 12.0 100.075996 15.0 101.059998 11.0 145.065201 14.0 154.123093 37.0 156.080795 12.0 157.052505 60.0 170.059799 27.0 171.068207 110.0 172.076096 999.0 186.055496 91.0 198.092194 212.0 198.111893 13.0 199.062897 26.0 200.071594 17.0 214.087402 63.0 242.081802 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337306 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337306 SCANS=15767 55.164398 34.0 57.033199 226.0 59.012501 479.0 62.785801 38.0 67.3078 36.0 69.033302 47.0 71.012299 312.0 71.830498 44.0 72.991699 85.0 75.007202 268.0 85.028 636.0 87.007401 139.0 89.023003 136.0 95.012398 144.0 97.027901 95.0 97.071098 40.0 99.007103 174.0 99.043503 55.0 103.001999 63.0 113.023003 999.0 115.002296 54.0 117.017899 97.0 123.0438 86.0 125.023499 77.0 129.018402 74.0 141.054306 53.0 164.535904 44.0 183.065506 135.0 279.087585 51.0 287.042114 46.0 325.142303 46.0 359.098785 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337307 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 85.9999 Da; putative annotation: N/A; putative formula: C3H2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337307 SCANS=15768 55.017399 34.0 57.033199 20.0 59.012501 59.0 66.033401 20.0 67.017601 19.0 69.812202 42.0 71.012299 16.0 79.955902 21.0 81.033203 33.0 83.012398 47.0 93.033096 33.0 95.012299 32.0 95.049004 194.0 97.064598 111.0 107.049103 82.0 107.085297 22.0 108.020103 49.0 109.038803 20.0 109.064201 52.0 110.035797 22.0 121.064301 25.0 123.007103 39.0 123.043198 36.0 123.079803 43.0 125.022598 20.0 125.059303 307.0 133.064697 120.0 135.043793 72.0 136.051697 192.0 137.022995 27.0 138.030899 506.0 141.054504 19.0 151.063293 25.0 151.075195 550.0 153.054398 999.0 153.072601 15.0 162.030807 153.0 165.018097 49.0 171.064804 38.0 177.054092 123.0 177.090897 25.0 195.0289 24.0 195.065399 278.0 195.101105 40.0 221.008804 23.0 221.044601 19.0 224.030701 15.0 239.019608 76.0 239.055496 901.0 239.089493 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337308 PEPMASS=247.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 77.978 Da; putative annotation: N/A; putative formula: CH2O2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337308 SCANS=15769 65.046303 61.0 79.957298 152.0 80.960701 34.0 80.9645 85.0 109.027702 40.0 123.043701 84.0 137.022995 100.0 151.0392 961.0 151.071701 47.0 152.046005 999.0 152.062607 70.0 153.048599 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337309 PEPMASS=568.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 132.0415 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337309 SCANS=15770 119.050903 270.0 139.079498 18.0 145.030899 122.0 261.117493 28.0 262.109009 28.0 273.153687 13.0 274.114288 11.0 285.170288 18.0 286.11499 22.0 290.183289 84.0 290.200897 43.0 302.181793 19.0 304.137085 15.0 315.175507 24.0 316.168793 999.0 317.168793 51.0 320.219696 12.0 328.166199 138.0 329.173492 34.0 332.212006 16.0 338.140991 12.0 344.196289 81.0 345.181702 28.0 345.190887 20.0 358.180695 140.0 362.211914 12.0 362.227997 21.0 370.183807 102.0 385.182312 44.0 388.190796 725.0 389.189514 13.0 400.189911 74.0 412.180786 24.0 412.201813 36.0 436.229187 548.0 437.224701 42.0 448.21991 39.0 478.22821 98.0 490.245087 22.0 490.272186 19.0 508.249786 246.0 508.288605 20.0 509.245789 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337310 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.1938 Da; putative annotation: N/A; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097042_n:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337310 SCANS=15771 50.352299 145.0 56.068501 122.0 57.033199 157.0 59.012402 715.0 71.012299 678.0 72.502403 128.0 73.027901 240.0 76.747498 126.0 77.718697 141.0 85.028 311.0 87.043503 149.0 89.023003 345.0 99.043503 178.0 101.023102 999.0 113.023003 474.0 129.017899 143.0 143.961502 144.0 149.226593 144.0 153.586105 129.0 161.045303 653.0 197.044693 699.0 219.683594 123.0 263.134491 162.0 331.641907 140.0 353.197693 360.0 371.212799 159.0 496.623199 145.0 503.250305 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337311 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 138.0683 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337311 SCANS=15772 57.0336 206.0 58.607101 160.0 59.012699 526.0 60.237999 166.0 60.870098 216.0 64.263199 171.0 69.033096 244.0 71.012802 221.0 72.992302 969.0 73.028397 684.0 80.8881 173.0 81.5755 183.0 85.028603 477.0 87.007797 459.0 89.2257 173.0 90.047203 188.0 97.028198 275.0 97.064499 234.0 101.024002 233.0 111.043999 318.0 113.0233 306.0 115.038696 308.0 123.044098 322.0 123.196999 180.0 125.0597 395.0 135.0811 196.0 137.060699 212.0 149.096893 236.0 151.075104 237.0 155.070496 303.0 163.074493 250.0 193.085693 241.0 202.753799 188.0 224.364304 511.0 269.10141 268.0 269.130707 249.0 287.111786 225.0 313.093689 333.0 331.099091 999.0 331.138306 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337312 PEPMASS=795.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 616.3987 Da; putative annotation: Massbank:PR305317 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337312 SCANS=15773 59.012798 797.0 71.012802 582.0 85.028397 256.0 89.023399 656.0 101.023399 999.0 113.023201 379.0 115.305 116.0 119.034103 193.0 150.6306 122.0 161.044693 397.0 179.055603 189.0 225.128906 297.0 237.4431 132.0 458.532501 116.0 650.237122 147.0 749.44812 394.0 785.10907 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337313 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 102.0315 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337313 SCANS=15774 56.773399 34.0 59.012199 238.0 63.521301 34.0 71.012398 353.0 71.321098 37.0 73.027901 57.0 74.524803 40.0 85.028 72.0 89.022797 104.0 101.022797 340.0 111.367203 42.0 113.022697 161.0 121.049599 85.0 202.897507 43.0 283.263611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337314 PEPMASS=989.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 810.2698 Da; putative annotation: Verbascose; putative formula: C30H50O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B3:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337314 SCANS=15775 55.979401 114.0 59.014099 297.0 71.014198 530.0 72.9935 304.0 73.0299 159.0 78.959396 202.0 83.014702 265.0 85.0298 591.0 87.009102 537.0 89.018799 114.0 89.025002 431.0 95.014702 163.0 97.030098 276.0 98.265602 107.0 99.0093 176.0 100.040901 302.0 101.025101 507.0 112.0411 203.0 113.025002 999.0 119.0355 244.0 125.0252 222.0 126.056396 221.0 127.0411 263.0 129.019699 140.0 131.035904 134.0 142.052094 242.0 143.035995 205.0 154.052505 156.0 161.046005 695.0 179.057007 282.0 221.067307 383.0 291.924988 115.0 383.119385 134.0 892.474487 140.0 989.351379 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337315 PEPMASS=1183.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 592.3256 Da; putative annotation: N/A; putative formula: C33H52O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337315 SCANS=15776 120.061096 56.0 134.885498 10.0 135.082001 879.0 136.084793 49.0 153.092804 13.0 155.1129 13.0 173.119095 51.0 175.114395 14.0 179.071106 25.0 195.1436 11.0 233.153793 16.0 287.200012 62.0 331.190094 135.0 333.211212 38.0 393.230103 135.0 394.230713 15.0 469.292511 30.0 487.307495 93.0 488.311096 12.0 529.327515 17.0 530.315491 13.0 547.329224 32.0 589.311829 14.0 591.318787 999.0 592.325684 217.0 593.334106 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337316 PEPMASS=328.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 135.0722 Da; putative annotation: N/A; putative formula: C2H9N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_13-01:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337316 SCANS=15777 59.013199 153.0 71.013298 154.0 72.992599 180.0 73.028999 87.0 74.0242 58.0 78.958603 348.0 80.964699 54.0 85.029198 105.0 87.008499 117.0 88.0401 61.0 89.024101 225.0 96.960098 106.0 96.969498 999.0 101.0243 109.0 103.003601 78.0 110.985298 278.0 113.024498 144.0 114.056099 172.0 115.003799 147.0 115.0877 62.0 116.0718 41.0 119.035103 38.0 122.024902 67.0 128.0354 79.0 131.034897 89.0 133.014297 440.0 134.0177 42.0 145.098495 42.0 146.045807 76.0 148.0439 467.0 149.046707 46.0 154.014496 72.0 173.093307 121.0 175.024994 69.0 180.066895 47.0 187.108795 133.0 191.056503 52.0 193.0354 406.0 198.917999 355.0 216.034195 41.0 216.928497 190.0 217.083099 43.0 217.119507 176.0 230.114594 39.0 230.944397 70.0 231.098694 192.0 231.135406 38.0 232.082703 40.0 245.1147 39.0 278.871796 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337317 PEPMASS=591.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 430.2553 Da; putative annotation: N/A; putative formula: C19H30N10O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:11573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337317 SCANS=15778 50.236198 57.0 53.253899 60.0 54.828701 71.0 57.033901 68.0 59.0131 685.0 62.400101 73.0 63.398201 64.0 70.598099 66.0 71.013199 831.0 72.257896 67.0 73.028801 285.0 73.0308 88.0 78.172096 74.0 83.013298 167.0 85.0289 346.0 89.023804 437.0 91.913902 333.0 99.797096 80.0 101.024002 999.0 102.027702 74.0 110.1026 87.0 113.0243 478.0 125.024101 99.0 131.034698 635.0 134.632599 82.0 161.045395 471.0 169.014297 80.0 205.086899 114.0 248.621201 94.0 249.111099 167.0 282.351501 78.0 300.998901 131.0 327.185791 89.0 413.254089 143.0 428.802094 100.0 461.044098 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337318 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 284.1986 Da; putative annotation: N/A; putative formula: C16H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:10567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337318 SCANS=15779 50.816002 154.0 58.632 175.0 58.676399 155.0 58.9212 150.0 59.013199 992.0 60.208099 175.0 61.010399 160.0 70.379601 161.0 71.013298 999.0 72.360397 170.0 72.554802 173.0 72.690102 177.0 73.028801 366.0 77.053001 175.0 82.585701 180.0 85.028999 274.0 86.403 176.0 89.024101 722.0 91.912804 273.0 101.0242 778.0 113.024399 851.0 128.398697 176.0 131.071503 188.0 133.629105 202.0 146.938797 198.0 155.588104 203.0 161.045502 724.0 169.014404 358.0 174.955902 390.0 177.473297 182.0 180.754593 185.0 192.954803 199.0 204.937103 205.0 215.129196 248.0 223.120895 174.0 239.791306 217.0 241.595993 210.0 253.463699 219.0 255.486694 208.0 277.3862 202.0 410.201508 204.0 434.706604 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337319 PEPMASS=933.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 625.3973 Da; putative annotation: N/A; putative formula: C31H56N5O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337319 SCANS=15780 83.012802 145.0 84.044197 38.0 87.002197 69.0 87.007896 999.0 87.013901 63.0 88.0112 85.0 89.0233 75.0 96.968399 39.0 100.039497 86.0 101.023399 94.0 108.044296 48.0 109.028801 64.0 112.039703 84.0 113.023697 121.0 119.034103 51.0 126.055397 195.0 127.058601 44.0 138.055298 124.0 139.058304 37.0 142.050095 224.0 143.033798 58.0 150.055298 44.0 152.996002 34.0 154.050201 156.0 168.065796 103.0 170.044907 102.0 231.955902 31.0 249.7901 33.0 272.078888 38.0 280.482697 36.0 283.265106 72.0 284.267792 46.0 290.052887 65.0 290.088104 748.0 291.0914 243.0 292.092896 97.0 305.024109 86.0 305.064209 69.0 381.687408 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337320 PEPMASS=194.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 17.0621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S5:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337320 SCANS=15781 57.0331 83.0 59.012402 286.0 71.012299 158.0 72.9916 67.0 75.007301 999.0 78.957497 188.0 85.028 120.0 87.007202 389.0 89.022903 185.0 96.968201 276.0 99.007301 230.0 101.022903 40.0 103.002296 128.0 104.0056 44.0 105.017899 480.0 110.983902 290.0 111.007202 83.0 129.018097 973.0 130.990997 41.0 141.018097 38.0 147.028702 292.0 159.028793 286.0 177.039597 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337321 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 152.0956 Da; putative annotation: N/A; putative formula: C8H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337321 SCANS=15782 55.803902 135.0 59.012798 622.0 61.9953 154.0 71.012802 468.0 73.028801 168.0 74.023697 175.0 88.491501 148.0 89.023399 306.0 113.0233 274.0 116.070099 135.0 128.034302 147.0 130.086304 204.0 135.029999 139.0 137.353394 122.0 160.036804 127.0 169.097198 779.0 195.114304 137.0 216.057007 136.0 259.108795 201.0 261.063904 142.0 263.113312 160.0 285.110413 999.0 287.100189 208.0 331.086487 198.0 331.132904 287.0 331.177795 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337322 PEPMASS=343.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylpyrrole-2,4-dicarboxylic Acid (delta mass: 175.9656 Da; putative annotation: N/A; putative formula: C2H2N4O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_29:scan:13575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337322 SCANS=15783 140.950104 306.0 168.035706 400.0 170.213699 50.0 172.982193 529.0 185.945999 246.0 187.278793 222.0 212.009094 218.0 212.013702 118.0 212.025299 356.0 212.029907 178.0 226.979507 687.0 226.981903 292.0 227.978897 312.0 227.981293 396.0 227.986099 623.0 227.986099 999.0 228.966003 128.0 245.991699 232.0 256.002991 440.0 256.015686 232.0 256.018188 454.0 256.020813 292.0 256.252197 154.0 257.010803 212.0 257.910797 50.0 300.004913 549.0 301.002014 60.0 328.441193 50.0 343.56311 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337323 PEPMASS=505.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isousnic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:11092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337323 SCANS=15784 56.710602 24.0 63.982101 27.0 71.013199 37.0 82.011902 28.0 107.414497 26.0 113.024399 30.0 123.959503 28.0 126.795097 29.0 169.014297 43.0 174.955902 45.0 196.944 30.0 223.133896 108.0 285.0401 286.0 286.043701 83.0 313.035187 286.0 314.039093 91.0 328.058899 493.0 329.062195 87.0 343.061188 51.0 343.082092 999.0 344.08551 170.0 362.724915 37.0 492.747589 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337324 PEPMASS=529.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranose, 6-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:9935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337324 SCANS=15785 60.625198 133.0 61.584999 133.0 62.341702 141.0 64.578102 160.0 65.0243 140.0 76.9076 157.0 87.296501 154.0 123.008904 314.0 125.024498 547.0 143.914703 166.0 147.044693 356.0 151.003693 621.0 161.060394 241.0 169.014099 999.0 174.164703 176.0 189.091904 233.0 189.433304 195.0 211.024597 246.0 295.134094 277.0 300.999115 567.0 302.624512 183.0 309.714111 177.0 339.835388 184.0 379.086487 230.0 383.652802 173.0 438.821686 187.0 461.108093 534.0 478.358795 170.0 518.459778 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337325 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin H2 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337325 SCANS=15786 57.0345 38.0 59.013802 97.0 69.0345 24.0 83.050201 25.0 85.065804 17.0 97.065804 25.0 106.042297 17.0 107.050201 32.0 109.065903 34.0 113.097099 21.0 121.065804 61.0 124.052902 77.0 125.060799 24.0 135.045105 57.0 135.081497 86.0 146.073593 20.0 147.117798 46.0 153.092102 53.0 158.0737 17.0 159.081406 41.0 160.089096 16.0 161.097 37.0 165.128601 19.0 171.118103 16.0 174.104797 17.0 178.099701 25.0 179.144104 21.0 187.112793 17.0 189.128494 453.0 191.107803 81.0 203.144196 19.0 205.123306 23.0 206.131104 69.0 207.138794 58.0 217.159607 67.0 229.196106 129.0 233.118301 322.0 235.170395 35.0 243.175201 24.0 247.206802 27.0 251.128906 268.0 253.196106 22.0 271.206696 754.0 273.186005 104.0 287.201813 30.0 289.217194 391.0 291.196014 30.0 315.196503 999.0 333.207001 551.0 351.217712 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337326 PEPMASS=585.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 406.3088 Da; putative annotation: N/A; putative formula: C18H42N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337326 SCANS=15787 52.132801 28.0 59.012901 357.0 62.820099 45.0 69.809097 28.0 71.0131 513.0 73.028801 225.0 83.013397 89.0 85.028702 223.0 89.024002 135.0 91.891098 33.0 99.008598 63.0 101.024101 592.0 113.024002 229.0 116.603897 32.0 117.031197 32.0 119.034401 44.0 143.034607 52.0 159.030197 62.0 161.045303 311.0 179.056 45.0 358.748199 39.0 403.305298 390.0 435.899902 36.0 565.358582 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337327 PEPMASS=263.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_F11_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337327 SCANS=15788 61.9869 999.0 92.927399 13.0 127.2854 10.0 134.059906 110.0 135.029099 11.0 148.704498 10.0 178.050003 646.0 263.029114 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337328 PEPMASS=680.671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 60.0727 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N5:scan:19299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337328 SCANS=15789 59.012402 147.0 59.015499 52.0 237.219803 98.0 263.237213 100.0 263.242096 46.0 321.315491 91.0 321.319214 79.0 321.326508 34.0 338.339813 105.0 338.343597 110.0 339.322113 49.0 339.327789 58.0 339.331512 52.0 364.355499 300.0 380.347687 33.0 380.351715 55.0 572.575806 55.0 572.58313 31.0 588.562988 31.0 588.570374 47.0 588.575378 53.0 590.577087 55.0 590.582092 88.0 590.589478 96.0 620.597717 999.0 620.62323 34.0 621.599609 108.0 621.607178 97.0 621.619995 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337329 PEPMASS=449.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 280.11 Da; putative annotation: N/A; putative formula: C18H16O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run353:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337329 SCANS=15790 121.029503 48.0 136.016693 42.0 139.0401 53.0 145.065994 14.0 151.0401 494.0 165.055801 15.0 191.071304 12.0 202.078796 91.0 202.095901 15.0 202.100601 10.0 251.107803 349.0 263.107697 13.0 271.097595 30.0 297.113312 74.0 299.092499 40.0 311.092499 21.0 329.103088 15.0 355.134186 15.0 403.15509 999.0 449.123993 76.0 449.160614 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337330 PEPMASS=775.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305630 Kaempferol-3-O-galactoside-7-O-rhamnoside (delta mass: 182.0382 Da; putative annotation: N/A; putative formula: C5H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337330 SCANS=15791 54.5825 23.0 57.6549 21.0 58.781601 20.0 60.712101 23.0 63.023102 27.0 68.555603 25.0 69.379402 24.0 79.295799 26.0 93.759598 24.0 117.0336 87.0 134.701004 24.0 147.454102 25.0 159.044006 26.0 180.493301 27.0 183.044693 214.0 211.039795 68.0 227.034698 273.0 255.0298 729.0 283.024994 999.0 284.032806 607.0 285.040314 153.0 337.1492 25.0 345.43869 26.0 369.390289 24.0 430.091095 226.0 499.976013 36.0 531.462097 32.0 593.151489 252.0 648.998291 27.0 722.287476 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337331 PEPMASS=998.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 671.2469 Da; putative annotation: N/A; putative formula: C30H38N7O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337331 SCANS=15792 52.605999 216.0 55.216099 202.0 65.097702 224.0 65.240997 209.0 72.744102 278.0 75.378899 223.0 81.957802 258.0 83.049896 464.0 109.029297 500.0 114.923401 295.0 121.029602 999.0 125.103203 255.0 134.653702 290.0 205.0867 432.0 237.173294 321.0 280.765594 311.0 314.691498 304.0 320.1297 361.0 327.124512 414.0 427.696686 337.0 622.243774 335.0 675.197388 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337332 PEPMASS=608.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 105.0431 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337332 SCANS=15793 104.035202 158.0 113.026199 11.0 161.044693 36.0 179.056 64.0 221.069901 18.0 281.084015 27.0 323.100708 17.0 341.107605 50.0 383.115295 11.0 383.127808 17.0 425.13089 10.0 503.16391 999.0 608.207825 581.0 608.335876 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337333 PEPMASS=831.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trachelosperogenin A1 (delta mass: 152.0114 Da; putative annotation: N/A; putative formula: C2HN8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:9944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337333 SCANS=15794 313.055115 10.0 517.315491 377.0 518.319702 34.0 559.324829 24.0 651.317627 33.0 669.326172 214.0 670.326721 25.0 679.36853 999.0 680.370972 113.0 785.295776 18.0 785.437622 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337334 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 131.0604 Da; putative annotation: N/A; putative formula: C6H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_14:scan:5020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337334 SCANS=15795 59.012699 85.0 71.012703 102.0 85.028297 16.0 88.039299 168.0 89.0233 249.0 101.0233 103.0 113.0233 109.0 119.033798 104.0 128.034195 43.0 130.019806 12.0 130.050003 999.0 130.061096 109.0 130.073593 15.0 131.053497 28.0 143.033798 10.0 148.042694 274.0 149.045395 17.0 161.044693 19.0 179.054993 45.0 220.063293 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337335 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 128.0479 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337335 SCANS=15796 54.912998 121.0 59.012798 999.0 67.680397 120.0 71.012802 714.0 73.028397 244.0 82.106102 108.0 83.719902 103.0 85.028198 473.0 88.904503 138.0 89.023201 422.0 96.9589 205.0 101.023499 815.0 113.0233 270.0 133.561203 148.0 146.501205 121.0 151.077499 118.0 160.843399 112.0 193.071793 247.0 221.263901 328.0 257.009399 138.0 303.160309 132.0 339.079895 241.0 339.128601 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337336 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337336 SCANS=15797 51.151798 15.0 51.8452 18.0 57.033798 31.0 58.005199 43.0 59.0107 24.0 59.013199 226.0 70.467003 17.0 71.013397 444.0 72.818199 18.0 72.992599 49.0 75.881897 25.0 83.013496 22.0 85.028999 56.0 87.008499 22.0 89.024101 163.0 95.013901 31.0 99.045097 19.0 101.0242 111.0 108.454201 19.0 109.029503 146.0 110.032799 38.0 113.024399 90.0 119.035004 90.0 122.230904 20.0 123.0448 22.0 125.024498 22.0 133.256393 23.0 172.153397 23.0 179.055206 36.0 196.609894 21.0 203.688705 23.0 208.192993 23.0 223.839294 19.0 225.1483 23.0 243.122299 21.0 405.212708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337337 PEPMASS=471.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 277.9769 Da; putative annotation: N/A; putative formula: C5H10O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337337 SCANS=15798 51.487999 39.0 52.231602 32.0 53.520699 29.0 57.024799 33.0 57.0466 32.0 59.0135 124.0 67.519798 29.0 71.013603 93.0 72.992897 114.0 80.916801 350.0 85.029404 238.0 89.0243 62.0 92.061897 69.0 95.013397 84.0 99.008499 59.0 101.0243 38.0 103.003502 102.0 113.0243 999.0 117.019096 48.0 129.019196 45.0 131.035507 63.0 149.884293 35.0 169.065399 180.0 175.024902 173.0 193.035507 554.0 227.071198 492.0 250.989197 41.0 307.759399 50.0 386.221588 44.0 403.102386 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337338 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 304.1318 Da; putative annotation: N/A; putative formula: C17H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337338 SCANS=15799 57.0336 249.0 59.012798 632.0 71.012901 346.0 72.992104 896.0 73.028503 890.0 75.007599 409.0 81.033699 261.0 85.028397 380.0 87.0075 563.0 87.044197 193.0 95.0494 315.0 97.028603 451.0 99.007698 283.0 99.044098 291.0 101.023499 418.0 107.048897 238.0 109.028702 349.0 109.065201 189.0 111.008003 257.0 111.044403 336.0 113.023697 293.0 113.059601 260.0 115.039597 183.0 121.065201 246.0 123.044098 255.0 125.023598 209.0 125.060097 252.0 127.038902 191.0 135.080597 205.0 137.060196 287.0 139.0392 267.0 149.059799 237.0 151.039703 269.0 151.076096 206.0 153.054901 212.0 163.075699 204.0 165.054504 272.0 175.075699 193.0 177.091797 243.0 179.070694 212.0 187.075897 194.0 191.070801 199.0 201.091599 233.0 203.070297 196.0 217.086105 190.0 225.969299 183.0 241.122101 182.0 285.113586 193.0 303.125092 221.0 497.173706 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337339 PEPMASS=558.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 338.0842 Da; putative annotation: N/A; putative formula: C25H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337339 SCANS=15800 52.355202 54.0 53.382599 49.0 59.012699 269.0 60.1572 49.0 63.354301 53.0 71.012802 149.0 85.028397 129.0 87.007797 221.0 89.023102 125.0 100.0392 354.0 101.0233 265.0 113.0233 470.0 116.089798 52.0 119.033897 359.0 131.333694 52.0 142.050003 161.0 163.400696 56.0 166.248505 58.0 179.054794 57.0 293.087799 449.0 303.510712 80.0 312.855499 61.0 337.076691 999.0 338.200989 57.0 451.371704 66.0 459.943604 56.0 484.395813 51.0 558.168884 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337340 PEPMASS=626.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 285.1924 Da; putative annotation: N/A; putative formula: C19H27NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337340 SCANS=15801 52.782398 36.0 65.651398 43.0 71.053497 39.0 71.208099 33.0 71.652199 34.0 72.919296 34.0 75.985603 35.0 87.007896 49.0 89.0233 95.0 95.1642 40.0 101.023201 68.0 104.396004 34.0 110.333397 35.0 113.023499 91.0 115.075302 201.0 116.927498 62.0 119.033897 52.0 125.096199 145.0 129.091202 63.0 132.998505 44.0 134.928802 39.0 155.093506 44.0 165.9375 50.0 179.055099 133.0 186.112793 999.0 268.779694 40.0 269.492615 43.0 323.098114 107.0 341.108307 421.0 394.184814 46.0 439.181488 174.0 499.147797 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337341 PEPMASS=265.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 112.0285 Da; putative annotation: N/A; putative formula: C4H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337341 SCANS=15802 68.9842 11.0 68.995399 999.0 69.005699 11.0 96.960098 62.0 108.021599 42.0 111.025101 493.0 125.039597 23.0 141.034698 17.0 149.039597 306.0 153.0345 43.0 167.050095 151.0 169.0457 145.0 171.045197 18.0 173.041 11.0 177.0345 811.0 181.029297 31.0 185.040695 13.0 187.056305 144.0 188.044296 18.0 195.044998 387.0 196.032898 24.0 196.053299 11.0 197.040802 379.0 200.028198 16.0 201.035599 15.0 205.029404 121.0 213.0354 42.0 215.051407 312.0 216.039001 172.0 217.047104 40.0 223.039993 17.0 224.027893 99.0 225.035599 366.0 228.022705 11.0 244.033997 565.0 245.041901 272.0 265.048096 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337342 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 128.0941 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m16:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337342 SCANS=15803 58.0247 106.0 59.008598 139.0 68.989998 99.0 71.008698 128.0 73.035698 160.0 74.019699 140.0 75.004204 141.0 78.954803 953.0 79.953003 147.0 80.961403 185.0 87.053596 178.0 88.037598 373.0 88.985703 92.0 89.021599 439.0 96.959099 548.0 96.968597 999.0 110.9842 108.0 112.984901 123.0 113.034698 86.0 114.0187 86.0 114.055397 137.0 115.0028 122.0 115.039001 81.0 124.0065 710.0 127.050201 157.0 128.0345 335.0 130.050095 142.0 131.081696 204.0 135.030396 678.0 144.113693 95.0 145.060593 99.0 145.097504 383.0 146.045105 88.0 146.081802 92.0 151.025497 498.0 173.103806 109.0 187.108002 279.0 201.134995 112.0 237.089493 88.0 259.022491 351.0 267.073395 476.0 268.076599 77.0 273.036285 116.0 283.068115 207.0 313.152496 125.0 315.167603 382.0 329.156891 105.0 357.080292 264.0 357.103088 89.0 357.255493 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337343 PEPMASS=419.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 76.017 Da; putative annotation: N/A; putative formula: C3N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14002:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337343 SCANS=15804 53.6381 87.0 57.2239 90.0 88.645699 102.0 111.3144 120.0 138.915604 110.0 149.060196 137.0 158.643906 107.0 165.055099 126.0 179.071106 157.0 254.059097 228.0 269.082794 364.0 270.092896 192.0 306.170013 110.0 313.108795 135.0 328.100189 153.0 343.120209 999.0 373.1297 507.0 380.103485 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337344 PEPMASS=905.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 744.4294 Da; putative annotation: N/A; putative formula: C36H52N14O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337344 SCANS=15805 52.629002 18.0 55.017502 55.0 55.4016 18.0 57.033199 32.0 59.012402 666.0 63.377201 20.0 69.033203 55.0 71.012398 999.0 72.9916 33.0 73.028099 884.0 81.033096 24.0 83.012299 175.0 85.028099 649.0 87.007301 89.0 87.043701 69.0 89.023003 174.0 91.866302 38.0 95.012497 84.0 97.028099 36.0 99.007202 154.0 99.0439 33.0 101.023102 991.0 103.038696 77.0 113.023102 560.0 115.038696 71.0 125.023201 88.0 129.017899 25.0 131.033401 31.0 134.412994 23.0 143.033997 144.0 145.049698 125.0 153.909302 21.0 159.028595 121.0 161.044403 284.0 205.033005 29.0 211.7603 23.0 234.338196 25.0 333.136108 23.0 334.704987 26.0 451.307098 29.0 467.305511 34.0 549.557312 28.0 613.35968 201.0 759.421387 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337345 PEPMASS=595.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 254.2265 Da; putative annotation: N/A; putative formula: C15H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096816_n:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337345 SCANS=15806 50.609798 83.0 57.032902 98.0 58.915001 109.0 59.012299 376.0 62.507099 84.0 71.012299 292.0 73.027802 124.0 83.0485 146.0 85.028 171.0 86.582397 103.0 89.022903 175.0 99.691299 111.0 101.023003 418.0 107.894096 99.0 112.985199 123.0 120.494102 113.0 125.023697 142.0 133.791504 108.0 159.100998 112.0 195.063202 151.0 209.079803 194.0 250.182999 114.0 271.227386 571.0 422.68631 119.0 433.281097 572.0 571.760986 111.0 595.335876 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337346 PEPMASS=241.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B6_526:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337346 SCANS=15807 53.768299 107.0 59.013 137.0 62.906399 88.0 72.311096 95.0 79.054802 123.0 80.501099 89.0 81.033997 394.0 83.013298 345.0 88.146301 88.0 123.045303 999.0 165.093094 128.0 167.035004 355.0 175.357407 116.0 220.900696 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337347 PEPMASS=387.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 207.9962 Da; putative annotation: N/A; putative formula: C6H9O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:4540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337347 SCANS=15808 59.012798 221.0 61.987301 52.0 68.994698 120.0 71.012802 238.0 72.992104 40.0 73.028198 19.0 75.007599 61.0 80.964104 585.0 85.028397 112.0 87.0075 60.0 89.0233 638.0 93.033401 51.0 95.012703 45.0 97.028503 48.0 99.0075 64.0 101.023399 221.0 103.002403 29.0 112.984497 442.0 113.023399 386.0 114.054901 34.0 119.033897 312.0 125.023399 143.0 127.039001 19.0 127.049797 19.0 128.034302 22.0 129.018005 19.0 130.0867 24.0 131.033997 37.0 137.0233 510.0 137.0354 26.0 143.033798 99.0 149.044403 36.0 161.044495 69.0 167.033707 32.0 179.055206 408.0 211.060699 90.0 222.999207 24.0 231.051102 32.0 243.005402 23.0 249.061005 371.0 263.012207 19.0 267.071686 323.0 305.087402 111.0 319.059387 31.0 338.13269 20.0 357.212799 28.0 387.054291 999.0 387.158203 35.0 387.171692 24.0 387.222504 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337348 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304854 Kainic acid (delta mass: 43.9667 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D106_NEG:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337348 SCANS=15809 85.0289 30.0 86.032204 12.0 86.037003 22.0 87.0401 12.0 108.053101 14.0 109.065201 35.0 110.068604 62.0 148.084 16.0 150.099701 38.0 153.054794 24.0 154.058395 42.0 167.1073 28.0 168.110306 144.0 176.079193 18.0 194.089493 12.0 211.096695 102.0 212.100006 999.0 256.089813 183.0 256.235199 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337349 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 106.0264 Da; putative annotation: N/A; putative formula: C3H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-ACR12c:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337349 SCANS=15810 57.032902 14.0 58.004398 16.0 59.012199 69.0 71.012199 229.0 71.016197 10.0 72.991402 33.0 73.027802 42.0 75.007103 168.0 83.0121 25.0 85.027802 144.0 87.007103 507.0 89.022797 72.0 95.012299 25.0 99.007103 42.0 101.022797 143.0 103.0019 12.0 105.0177 269.0 113.022903 214.0 117.017502 13.0 119.033401 21.0 129.017502 18.0 133.012695 13.0 237.061096 119.0 249.060699 44.0 267.071991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337350 PEPMASS=499.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 158.0581 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337350 SCANS=15811 71.0112 97.0 71.011803 180.0 71.012398 256.0 71.012901 221.0 71.013496 134.0 85.0271 92.0 85.027901 138.0 85.028603 129.0 89.0215 204.0 89.022301 350.0 89.023102 452.0 89.023903 349.0 89.024696 204.0 101.021896 105.0 101.022903 150.0 101.023903 131.0 113.019402 102.0 113.020599 355.0 113.021698 681.0 113.022903 999.0 113.024002 910.0 113.025101 564.0 113.026299 245.0 119.0317 107.0 119.032898 172.0 119.034203 185.0 119.0354 125.0 139.036407 94.0 139.037994 153.0 139.039505 172.0 139.041107 119.0 143.032898 97.0 143.0345 103.0 157.046997 170.0 157.048904 260.0 157.050797 250.0 157.052597 158.0 161.0401 128.0 161.042007 256.0 161.0439 388.0 161.045898 372.0 161.047806 236.0 161.049698 109.0 179.052704 155.0 179.054993 222.0 179.057205 192.0 179.059494 115.0 499.155212 93.0 499.165802 137.0 499.176392 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337351 PEPMASS=245.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B12:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337351 SCANS=15812 51.126301 62.0 55.1441 56.0 55.897499 66.0 57.033901 69.0 59.013 218.0 66.018402 75.0 72.992401 125.0 73.028999 162.0 78.437897 70.0 80.435898 83.0 82.795197 76.0 85.028999 206.0 87.008499 999.0 87.044998 105.0 97.029701 85.0 99.045197 113.0 112.143402 91.0 113.024498 109.0 113.060997 339.0 115.040199 140.0 121.066101 123.0 124.324997 71.0 125.061302 95.0 127.040001 108.0 137.060593 71.0 139.076706 362.0 157.087708 114.0 165.057404 86.0 173.045807 76.0 183.066605 113.0 183.103104 181.0 189.765594 85.0 201.077103 206.0 201.113007 113.0 210.053894 89.0 227.091095 88.0 245.066498 965.0 245.103302 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337352 PEPMASS=419.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 106.0502 Da; putative annotation: N/A; putative formula: CH6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D002d0:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337352 SCANS=15813 52.938801 54.0 57.329399 62.0 59.012402 65.0 64.830498 51.0 65.2714 48.0 73.885399 58.0 87.026199 54.0 91.868797 62.0 93.0336 136.0 110.971802 65.0 113.944901 54.0 134.095993 66.0 161.594894 67.0 188.069397 124.0 200.068893 363.0 201.066406 148.0 203.4608 63.0 218.079193 343.0 220.600906 60.0 245.057495 65.0 283.1716 170.0 283.516693 65.0 307.964111 61.0 313.1539 999.0 321.021698 62.0 325.154388 345.0 343.202606 308.0 350.983093 247.0 419.198608 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337353 PEPMASS=257.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 89.9953 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337353 SCANS=15814 71.012199 70.0 72.991402 50.0 73.027802 19.0 81.032898 78.0 82.028297 39.0 83.012199 105.0 83.048599 23.0 84.020103 27.0 85.027802 126.0 87.007103 108.0 88.038696 22.0 93.032997 51.0 95.012199 26.0 95.048599 330.0 97.027901 123.0 97.064201 32.0 98.023102 29.0 99.007103 26.0 99.043503 22.0 101.022797 19.0 105.032997 33.0 107.048698 76.0 108.020103 91.0 109.027901 53.0 111.007301 30.0 111.043602 63.0 113.022903 25.0 113.059402 35.0 115.002098 19.0 116.070297 20.0 121.028099 51.0 123.007797 21.0 123.043701 999.0 125.022903 63.0 125.059402 45.0 129.017899 89.0 133.028107 30.0 139.038696 41.0 149.023407 25.0 151.038803 255.0 151.075195 30.0 153.054306 19.0 167.033798 214.0 169.049301 28.0 185.043793 22.0 195.0289 106.0 197.044693 96.0 214.061401 71.0 257.067505 236.0 257.111511 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337354 PEPMASS=599.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salidroside (delta mass: 300.1084 Da; putative annotation: N/A; putative formula: C12H12N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8324:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337354 SCANS=15815 89.0252 26.0 101.025002 55.0 113.024002 103.0 119.050301 225.0 120.055496 20.0 137.059494 29.0 143.036606 60.0 149.044403 48.0 150.875305 16.0 161.043304 80.0 167.655807 22.0 179.057404 426.0 297.912415 16.0 299.113586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337355 PEPMASS=647.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380892-01_C26H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester (delta mass: 113.9878 Da; putative annotation: N/A; putative formula: C4H3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8283:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337355 SCANS=15816 76.109001 31.0 101.022797 161.0 117.029503 71.0 119.056297 36.0 123.043404 58.0 145.029602 511.0 163.042206 172.0 207.069 130.0 225.015106 35.0 225.088303 67.0 291.859894 22.0 307.084991 138.0 341.968414 26.0 342.009888 23.0 387.163086 21.0 411.100708 23.0 437.126007 24.0 501.135712 136.0 533.170715 999.0 534.159729 49.0 598.591614 27.0 601.235718 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337356 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 84.0373 Da; putative annotation: N/A; putative formula: C8H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_1:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337356 SCANS=15817 57.033699 197.0 59.012901 999.0 66.437202 133.0 71.012901 397.0 72.992104 361.0 73.028397 287.0 80.964203 349.0 83.012802 228.0 85.028397 447.0 87.007896 608.0 89.023399 277.0 93.033798 214.0 96.9589 146.0 99.044296 177.0 101.023598 409.0 107.0494 141.0 109.028702 230.0 109.065102 235.0 111.044197 281.0 112.984398 341.0 113.023697 421.0 113.0597 231.0 115.039398 192.0 123.044403 277.0 125.024101 253.0 125.059799 257.0 127.039299 145.0 137.0242 197.0 137.060104 244.0 139.039597 340.0 149.059998 124.0 151.076004 156.0 163.075104 193.0 165.054993 196.0 167.034805 163.0 167.070999 149.0 203.070602 170.0 224.961807 202.0 293.042908 133.0 308.514709 132.0 315.121613 163.0 341.111115 244.0 356.986511 134.0 379.139313 365.0 383.741913 146.0 425.094696 212.0 425.147003 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337357 PEPMASS=1079.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 738.4468 Da; putative annotation: N/A; putative formula: C43H58N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337357 SCANS=15818 83.012802 56.0 85.028297 167.0 89.0233 349.0 95.013 71.0 97.028702 57.0 101.0233 261.0 101.944603 46.0 113.0233 528.0 114.026703 73.0 119.034103 53.0 125.023598 53.0 126.9039 41.0 131.033798 63.0 142.026398 92.0 143.033798 151.0 144.037903 39.0 155.034607 39.0 161.0448 148.0 179.055603 53.0 303.127808 49.0 303.169586 121.0 307.804688 33.0 459.347809 305.0 460.352509 309.0 461.355896 208.0 547.041687 35.0 557.382385 40.0 585.379517 79.0 586.383972 127.0 587.387817 121.0 603.392578 158.0 604.394897 210.0 605.39801 217.0 622.406372 60.0 623.411377 44.0 735.430908 96.0 736.439087 183.0 737.439819 318.0 753.444702 45.0 754.453979 140.0 755.452698 243.0 765.447815 46.0 766.451599 86.0 767.444824 185.0 871.467529 155.0 915.494812 108.0 916.498779 241.0 917.503418 999.0 1033.518799 54.0 1079.556641 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337358 PEPMASS=297.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 18.1804 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2C_neg:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337358 SCANS=15819 57.0336 48.0 59.012798 196.0 68.994598 80.0 71.049301 39.0 80.915802 44.0 83.049301 25.0 85.064796 27.0 99.080299 86.0 111.080704 47.0 112.984802 128.0 139.075699 25.0 180.988907 52.0 191.143494 69.0 193.159302 388.0 194.162094 44.0 205.159195 54.0 209.154495 37.0 209.190796 177.0 216.078201 35.0 219.830704 53.0 225.055801 25.0 228.988998 35.0 232.983307 35.0 235.170502 101.0 237.1492 35.0 237.187195 27.0 238.9935 31.0 253.0504 88.0 253.181 999.0 254.184402 184.0 255.103302 56.0 255.138306 65.0 256.108704 30.0 256.983185 65.0 268.898285 172.0 269.118988 38.0 269.898987 28.0 270.892792 36.0 271.134003 41.0 276.990387 34.0 278.985413 214.0 279.160095 53.0 282.09021 84.0 284.070709 68.0 284.141388 47.0 296.891693 72.0 296.977814 41.0 297.036591 53.0 297.1138 208.0 297.170898 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337359 PEPMASS=1049.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 692.3344 Da; putative annotation: N/A; putative formula: C37H49N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:4336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337359 SCANS=15820 70.657402 27.0 179.110596 32.0 185.641098 27.0 245.155899 83.0 271.133911 31.0 277.219086 77.0 289.145813 441.0 311.203613 38.0 313.219696 80.0 325.186005 31.0 329.734985 30.0 339.197693 182.0 357.208588 999.0 560.862793 29.0 669.338074 185.0 691.311523 32.0 737.410217 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337360 PEPMASS=870.707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 691.6505 Da; putative annotation: N/A; putative formula: C45H89NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:3611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337360 SCANS=15821 59.012299 999.0 71.012398 423.0 89.023003 805.0 93.396301 219.0 97.228699 224.0 101.022903 509.0 106.044098 243.0 108.626099 244.0 119.033302 336.0 124.638 256.0 179.057693 251.0 218.156204 226.0 245.347305 247.0 454.752014 294.0 466.425507 679.0 579.289001 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337361 PEPMASS=1317.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 976.2201 Da; putative annotation: N/A; putative formula: C36H44N14O11S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3206:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337361 SCANS=15822 89.024803 150.0 95.010696 54.0 97.028297 79.0 101.024498 253.0 113.025703 167.0 119.033096 108.0 121.042297 29.0 124.866501 15.0 125.021301 129.0 141.018494 34.0 143.035904 69.0 145.049896 21.0 149.045502 56.0 155.034897 28.0 159.209396 40.0 161.019699 70.0 161.043701 113.0 162.026993 30.0 164.982605 69.0 179.056107 278.0 191.057098 32.0 204.670395 17.0 221.067993 215.0 263.072601 152.0 296.023804 37.0 301.072815 25.0 311.056091 592.0 312.058807 41.0 318.071411 44.0 323.097504 999.0 324.102112 76.0 325.118195 31.0 359.082886 136.0 393.080994 28.0 447.101501 44.0 547.092712 48.0 598.150696 15.0 632.649475 13.0 634.156616 11.0 635.155518 36.0 671.106995 42.0 681.16571 20.0 682.182678 12.0 683.185181 59.0 727.168396 32.0 848.719421 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337362 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLACETATE"" (delta mass: 314.1939 Da; putative annotation: N/A; putative formula: C18H26N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337362 SCANS=15823 50.9268 30.0 53.317001 38.0 54.230099 33.0 58.878601 44.0 59.013901 686.0 60.0354 34.0 63.629601 36.0 66.447899 39.0 69.697403 42.0 71.013901 401.0 71.282097 40.0 73.029503 148.0 81.034599 84.0 82.426003 46.0 82.479797 37.0 83.013802 53.0 85.029701 128.0 85.306602 40.0 89.024498 361.0 91.019203 108.0 93.366898 52.0 99.008797 140.0 101.024498 220.0 107.014198 231.0 108.022003 313.0 113.024498 80.0 119.034798 44.0 123.045303 194.0 125.024696 126.0 131.035202 84.0 149.045807 131.0 151.003799 83.0 152.0121 161.0 167.035095 999.0 216.531097 44.0 242.255997 57.0 311.074188 50.0 466.184692 78.0 481.20929 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337363 PEPMASS=469.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 128.0955 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337363 SCANS=15824 59.014599 32.0 89.028397 25.0 101.023499 19.0 113.020302 56.0 119.032303 31.0 124.038803 31.0 125.028702 33.0 125.108002 31.0 126.055702 116.0 135.043396 24.0 143.083893 48.0 145.098206 928.0 153.073105 22.0 157.096405 72.0 167.119003 36.0 173.095901 34.0 179.053696 28.0 181.100693 71.0 187.108398 999.0 192.104095 27.0 199.108994 104.0 201.123795 55.0 209.129196 30.0 211.107498 51.0 213.020493 26.0 217.118805 144.0 221.065994 21.0 223.106705 26.0 229.120102 762.0 241.121002 33.0 247.129501 41.0 253.120804 309.0 259.126801 62.0 261.127594 23.0 271.125702 81.0 271.138489 32.0 289.142303 285.0 295.13031 48.0 307.152191 257.0 349.160095 88.0 379.171387 333.0 409.18689 360.0 433.176208 44.0 442.123993 29.0 451.196686 104.0 469.11499 23.0 469.161407 57.0 469.203003 969.0 469.27359 121.0 469.307709 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337364 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:3165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337364 SCANS=15825 55.916199 141.0 59.012901 974.0 61.599602 125.0 62.656502 151.0 71.0131 395.0 75.008102 205.0 75.961304 123.0 80.964699 143.0 84.829498 147.0 87.640404 135.0 89.024002 999.0 91.7005 127.0 91.914101 194.0 92.928596 242.0 96.9608 266.0 101.401497 155.0 103.377502 152.0 105.019203 174.0 109.029198 166.0 113.410599 157.0 131.0345 201.0 133.819397 175.0 140.951004 459.0 144.492096 156.0 146.8759 147.0 152.894897 839.0 153.018799 218.0 168.926102 162.0 168.946198 147.0 178.638107 149.0 185.105392 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337365 PEPMASS=270.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 181.0742 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337365 SCANS=15826 55.018299 23.0 57.033901 14.0 58.005402 38.0 59.013199 539.0 66.034302 14.0 69.034103 19.0 71.013298 905.0 72.016701 15.0 72.992599 68.0 73.0289 27.0 83.013603 18.0 83.049896 17.0 85.029297 28.0 87.0084 25.0 89.0242 101.0 92.0411 19.0 92.0504 999.0 93.053703 46.0 97.029503 12.0 101.0214 27.0 106.060799 38.0 116.038597 199.0 116.059898 11.0 117.042099 12.0 118.0541 266.0 119.054497 18.0 120.030098 14.0 130.051804 26.0 132.067093 567.0 133.070602 37.0 134.046295 137.0 136.026306 50.0 142.052704 20.0 146.047394 63.0 158.049805 23.0 159.056503 14.0 160.064499 362.0 161.067505 27.0 162.043701 17.0 164.059204 32.0 169.0867 27.0 176.061096 81.0 204.059799 23.0 226.1017 25.0 270.098297 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337366 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337366 SCANS=15827 55.018002 39.0 57.033699 129.0 59.0131 400.0 63.961498 38.0 64.951599 18.0 67.018303 18.0 71.013199 438.0 71.570297 15.0 72.9925 168.0 73.028801 17.0 74.006302 30.0 75.003998 35.0 75.008102 999.0 75.012398 35.0 78.958504 285.0 79.956802 256.0 83.013397 25.0 85.029099 437.0 86.032303 23.0 87.008301 778.0 88.040001 24.0 89.019302 18.0 89.023903 160.0 92.081398 41.0 95.013397 65.0 96.953903 26.0 96.959801 503.0 96.9692 152.0 100.0401 21.0 101.024002 26.0 113.024399 418.0 114.028 18.0 114.038597 18.0 124.007401 138.0 128.035294 37.0 129.019196 79.0 130.050995 95.0 135.029907 723.0 135.039993 26.0 136.0345 19.0 161.045593 118.0 165.040405 105.0 175.630798 17.0 176.038696 317.0 177.040405 656.0 178.0439 73.0 179.042801 19.0 179.055893 179.0 191.0569 38.0 357.10379 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337367 PEPMASS=411.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 207.0902 Da; putative annotation: N/A; putative formula: C11H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-3:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337367 SCANS=15828 60.046501 20.0 72.007599 13.0 84.007698 11.0 112.002602 40.0 113.010498 294.0 116.049004 34.0 128.034195 11.0 130.065002 15.0 144.029205 44.0 160.075806 161.0 186.055298 97.0 204.066101 999.0 216.066498 10.0 218.081894 153.0 236.092697 172.0 242.069702 17.0 248.092499 36.0 333.124115 20.0 365.151886 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337368 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 42.1413 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project01_P1_A_da854c6f-086a-4e40-9cf5-d062362adb88_L_017_NEG_09Dec16_Brandi-WCSH8002:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337368 SCANS=15829 127.096703 125.0 145.192093 629.0 165.085205 120.0 166.303406 396.0 167.052399 545.0 183.254898 442.0 185.053207 999.0 199.218994 340.0 209.040695 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337369 PEPMASS=563.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337369 SCANS=15830 52.637699 54.0 54.273102 54.0 55.0424 49.0 55.3223 56.0 58.8466 58.0 59.012501 716.0 71.012604 729.0 73.028099 105.0 81.697601 67.0 85.028198 179.0 87.0075 113.0 89.023201 999.0 97.028397 109.0 99.862801 74.0 101.023102 552.0 112.984497 216.0 113.0233 285.0 119.033798 357.0 120.099602 65.0 125.0233 277.0 143.034607 97.0 161.023193 125.0 161.044693 121.0 163.039703 111.0 167.032898 79.0 178.062698 310.0 179.054901 131.0 191.055405 160.0 193.086594 172.0 221.065796 176.0 257.52179 81.0 289.075195 70.0 323.098511 692.0 559.879578 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337370 PEPMASS=478.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 329.184 Da; putative annotation: N/A; putative formula: C16H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H3:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337370 SCANS=15831 51.660702 318.0 58.837299 256.0 59.0131 478.0 71.013199 476.0 75.083603 333.0 75.524399 278.0 86.245697 275.0 89.024002 999.0 101.0242 435.0 108.8358 405.0 123.618202 334.0 149.045807 521.0 164.0634 338.0 204.265793 364.0 212.808807 352.0 419.350006 370.0 419.409912 449.0 435.220215 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337371 PEPMASS=357.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine, 6-sulfate (delta mass: 99.9244 Da; putative annotation: N/A; putative formula: C2H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_H1-H12_NEG:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337371 SCANS=15832 69.658897 22.0 77.8554 25.0 78.958603 574.0 80.965103 35.0 89.011803 22.0 96.959602 725.0 96.969398 27.0 100.933098 780.0 116.921097 23.0 116.928001 841.0 117.928902 33.0 126.9487 166.0 138.970001 999.0 142.944504 95.0 148.325104 26.0 151.8871 31.0 152.894394 339.0 152.9048 80.0 154.944107 33.0 158.938904 29.0 164.895996 96.0 165.960098 67.0 168.899597 48.0 171.971802 22.0 173.520706 304.0 178.884705 39.0 179.882996 31.0 180.890106 230.0 183.946198 154.0 184.955399 142.0 192.899506 25.0 193.955597 26.0 194.906204 583.0 194.915497 162.0 195.907104 23.0 196.885803 45.0 196.894104 188.0 198.990906 155.0 209.892197 41.0 209.903 212.0 210.909302 273.0 211.919296 26.0 211.966003 36.0 232.090607 27.0 239.848602 45.0 241.977493 134.0 251.911896 312.0 277.998199 83.0 306.108704 21.0 343.510803 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337372 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337372 SCANS=15833 57.034199 59.0 59.0135 103.0 71.013496 72.0 72.992699 82.0 73.029198 339.0 80.965103 27.0 81.034599 30.0 83.013603 40.0 83.050201 25.0 85.029198 48.0 87.008598 61.0 87.044998 32.0 89.024101 999.0 89.030602 33.0 95.050003 29.0 97.029198 144.0 99.045097 32.0 101.024101 178.0 111.0448 37.0 113.023903 51.0 115.039803 24.0 121.065399 28.0 122.060799 24.0 123.045097 22.0 124.040901 24.0 125.023903 29.0 127.039497 22.0 131.034393 57.0 137.060501 32.0 138.056198 23.0 147.081604 33.0 149.060501 21.0 149.096497 25.0 159.081604 29.0 161.045502 39.0 161.097 23.0 173.046005 23.0 175.076996 23.0 177.091507 28.0 177.128799 29.0 185.096893 27.0 203.107407 59.0 205.087402 21.0 221.119202 26.0 229.086502 25.0 229.1241 24.0 233.0672 40.0 247.099304 26.0 247.133804 22.0 293.088196 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337373 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337373 SCANS=15834 53.528301 102.0 59.012501 999.0 62.455601 121.0 69.282799 256.0 69.286797 778.0 71.012497 938.0 73.028198 629.0 81.883499 121.0 85.028297 217.0 89.023201 341.0 92.9925 795.0 96.780296 291.0 101.023003 450.0 101.894402 103.0 103.663101 114.0 113.022301 132.0 121.026802 142.0 123.007301 295.0 126.9067 102.0 136.982498 848.0 137.095596 541.0 151.002304 460.0 163.059998 223.0 163.111801 165.0 166.025803 783.0 180.972107 253.0 181.049194 540.0 181.070404 486.0 181.084793 221.0 181.121796 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337374 PEPMASS=191.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 14.0146 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337374 SCANS=15835 53.855598 94.0 59.012501 577.0 69.033203 143.0 69.574402 98.0 69.9459 194.0 69.949402 280.0 71.012299 150.0 71.048897 155.0 72.9916 113.0 73.028 147.0 75.007401 461.0 80.963898 146.0 83.6203 114.0 85.028198 739.0 87.007401 371.0 87.043701 186.0 87.924103 141.0 96.776802 142.0 97.028198 339.0 101.059898 131.0 102.947403 538.0 111.007103 328.0 115.038498 405.0 116.481003 90.0 147.043106 182.0 148.075195 121.0 159.028503 393.0 191.035904 199.0 191.054901 999.0 191.091797 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337375 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 454.3457 Da; putative annotation: N/A; putative formula: C31H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337375 SCANS=15836 54.2183 196.0 59.012402 628.0 71.012604 490.0 76.823502 290.0 78.307503 221.0 89.022903 831.0 113.023102 303.0 119.033699 284.0 128.248993 249.0 136.049393 225.0 161.708893 253.0 179.056198 268.0 189.551804 217.0 201.064102 224.0 271.229095 865.0 339.200989 999.0 376.879913 244.0 400.994904 276.0 524.873718 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337376 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 112.0163 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337376 SCANS=15837 55.018002 133.0 57.033501 108.0 59.012901 479.0 62.3727 92.0 71.012703 635.0 72.492798 99.0 72.992104 209.0 73.028503 368.0 75.007698 559.0 81.033401 169.0 83.012703 230.0 83.619003 107.0 85.028397 455.0 87.007698 992.0 89.023697 193.0 94.787003 98.0 96.9589 425.0 97.028503 235.0 99.007698 444.0 99.044296 236.0 101.0233 433.0 111.007401 124.0 111.044197 134.0 111.467697 114.0 113.023399 315.0 115.039101 120.0 125.023598 202.0 129.0186 221.0 132.468903 118.0 145.013794 166.0 177.040497 128.0 189.040695 129.0 225.646301 231.0 232.874802 293.0 250.885605 154.0 265.093292 317.0 310.777893 118.0 323.096191 999.0 323.136505 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337377 PEPMASS=356.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 163.0629 Da; putative annotation: L-Tyrosine; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337377 SCANS=15838 59.012501 225.0 61.987 28.0 70.028198 11.0 71.012497 29.0 72.007698 41.0 72.991699 489.0 73.027901 15.0 75.007202 37.0 85.028198 90.0 91.7966 12.0 91.802399 12.0 93.033203 62.0 94.028198 12.0 99.0438 12.0 101.023003 54.0 103.002403 91.0 112.039001 23.0 113.023102 145.0 116.927299 11.0 119.049004 86.0 126.054604 12.0 130.086197 14.0 131.033905 21.0 134.059799 40.0 135.044205 13.0 146.059906 20.0 158.059402 11.0 160.075699 76.0 163.039001 133.0 165.055496 36.0 178.086304 11.0 180.065598 999.0 214.086594 16.0 222.076401 53.0 264.088287 13.0 276.088196 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337378 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 162.053 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:4656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337378 SCANS=15839 59.012199 131.0 59.0126 289.0 59.0131 464.0 59.0135 502.0 59.013901 330.0 59.0144 158.0 71.011803 157.0 71.012398 465.0 71.012901 796.0 71.013496 999.0 71.014099 747.0 71.014603 422.0 71.015198 123.0 72.991402 134.0 72.991997 237.0 72.992599 311.0 72.993202 236.0 72.993797 131.0 85.027702 146.0 85.028503 264.0 85.029198 357.0 85.029999 284.0 85.030701 163.0 89.022301 200.0 89.023102 419.0 89.023903 649.0 89.024696 635.0 89.025497 403.0 89.026299 186.0 101.021896 139.0 101.022903 300.0 101.023903 475.0 101.024803 479.0 101.025803 303.0 101.026703 137.0 119.033302 213.0 119.034599 301.0 119.035797 248.0 119.037003 141.0 161.042007 191.0 161.0439 321.0 161.045898 360.0 161.047806 249.0 161.049698 131.0 341.093689 132.0 341.099701 298.0 341.105713 478.0 341.111694 498.0 341.117615 322.0 341.123596 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337379 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 162.053 Da; putative annotation: L-(?)-Sorbose - 40.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337379 SCANS=15840 59.012402 185.0 59.012798 428.0 59.013199 534.0 59.013699 388.0 59.014099 174.0 65.570602 120.0 65.571098 128.0 70.545197 121.0 71.011597 118.0 71.012199 393.0 71.012703 723.0 71.013298 999.0 71.013901 840.0 71.014397 494.0 71.014999 173.0 85.029099 143.0 85.0298 126.0 87.009003 129.0 89.023003 158.0 89.023804 258.0 89.024597 300.0 89.025398 251.0 89.026199 149.0 97.486 124.0 97.4869 139.0 101.022598 204.0 101.023598 467.0 101.024498 565.0 101.025497 392.0 101.026398 193.0 114.132698 124.0 119.033096 174.0 119.034302 204.0 119.035599 169.0 161.041702 120.0 161.043594 228.0 161.045593 292.0 161.047501 265.0 161.049393 166.0 184.662903 131.0 201.657394 135.0 234.969406 135.0 267.018097 132.0 309.914795 133.0 309.919891 127.0 341.098785 303.0 341.104797 515.0 341.110687 614.0 341.116699 427.0 341.122711 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337380 PEPMASS=521.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 372.2151 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337380 SCANS=15841 51.285599 24.0 57.033199 23.0 57.919201 62.0 59.0103 24.0 59.0126 245.0 61.713699 20.0 70.475304 46.0 70.478699 30.0 71.012497 212.0 73.028099 110.0 83.012604 32.0 85.028099 88.0 85.159897 23.0 89.023003 88.0 96.780296 28.0 99.0075 45.0 101.0233 116.0 113.0224 53.0 149.044403 23.0 161.043793 30.0 185.0616 25.0 389.218689 204.0 521.260315 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337381 PEPMASS=555.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 406.2 Da; putative annotation: N/A; putative formula: C23H34O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337381 SCANS=15842 51.3722 139.0 53.0452 163.0 55.573002 204.0 56.0518 157.0 59.013199 720.0 63.211102 139.0 63.894299 146.0 66.820396 177.0 69.201401 195.0 71.013199 912.0 73.028702 206.0 74.603203 143.0 77.149002 185.0 85.029198 362.0 89.024002 999.0 101.0243 646.0 112.985901 283.0 113.024399 202.0 119.035004 338.0 123.659401 182.0 131.035095 742.0 149.045303 329.0 150.865204 195.0 158.779907 199.0 161.045593 289.0 163.730194 165.0 169.014603 268.0 175.323395 173.0 191.0569 192.0 193.593002 187.0 292.347198 191.0 337.132904 194.0 505.938385 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337382 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337382 SCANS=15843 55.078098 119.0 59.0126 187.0 67.632202 119.0 71.012604 447.0 72.991898 316.0 73.028198 141.0 73.674202 119.0 75.235603 115.0 77.562798 121.0 78.916298 109.0 80.516701 110.0 83.012604 156.0 83.073502 114.0 83.956398 130.0 85.028297 818.0 87.0075 234.0 97.589302 125.0 99.007599 115.0 101.023399 167.0 104.232002 131.0 110.804604 118.0 113.023201 902.0 127.039001 257.0 131.033295 147.0 133.078003 128.0 149.854095 121.0 167.269501 121.0 177.040497 144.0 180.223404 140.0 189.039795 167.0 193.034393 220.0 207.050507 161.0 213.981201 131.0 220.283493 233.0 220.295898 999.0 254.309692 135.0 323.760895 144.0 350.489288 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337383 PEPMASS=977.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 40:6 (delta mass: 67.9855 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_58.156:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337383 SCANS=15844 241.010498 24.0 281.252197 10.0 283.260712 28.0 327.232697 14.0 419.259186 18.0 581.300476 35.0 773.524597 33.0 909.542175 999.0 910.564819 11.0 977.489502 26.0 977.547119 21.0 977.631775 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337384 PEPMASS=246.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 67.0785 Da; putative annotation: N/A; putative formula: C5H9NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337384 SCANS=15845 59.012798 424.0 62.092701 78.0 71.012604 451.0 74.023598 169.0 83.011803 74.0 85.028297 305.0 86.934196 87.0 89.023499 367.0 97.028801 121.0 98.855202 74.0 108.045097 78.0 112.075401 128.0 114.054703 118.0 128.034302 154.0 129.459702 71.0 131.034103 114.0 137.054199 87.0 140.988907 92.0 144.121796 90.0 145.574799 75.0 156.065796 204.0 156.102203 94.0 158.0448 169.0 158.082001 226.0 161.044907 611.0 162.076996 263.0 184.077301 153.0 184.116501 170.0 202.050797 91.0 202.085907 109.0 216.107498 491.0 246.074905 186.0 246.1371 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337385 PEPMASS=665.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 504.0809 Da; putative annotation: N/A; putative formula: C18H24N4O7S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337385 SCANS=15846 55.0187 52.0 56.526001 41.0 57.034801 60.0 58.005798 73.0 59.013901 702.0 62.998501 45.0 63.602901 41.0 64.968597 41.0 67.343697 41.0 71.009399 60.0 71.013901 914.0 72.993103 99.0 73.029503 178.0 81.738503 39.0 83.013901 85.0 83.135803 44.0 85.029701 248.0 87.008797 91.0 89.024597 510.0 95.013802 52.0 97.029503 132.0 101.024498 699.0 113.024498 461.0 119.035202 243.0 125.024498 108.0 131.036102 69.0 143.035294 132.0 161.045502 554.0 179.050598 912.0 197.300507 44.0 213.919998 97.0 221.045807 366.0 263.038788 70.0 304.837891 115.0 323.054901 75.0 341.062286 99.0 347.492493 46.0 383.066498 999.0 456.806396 44.0 545.093323 440.0 569.963623 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337386 PEPMASS=561.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.3177 Da; putative annotation: N/A; putative formula: C20H36N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337386 SCANS=15847 54.2047 64.0 58.473598 71.0 58.957802 65.0 59.0131 518.0 60.961601 61.0 64.683403 58.0 66.469498 57.0 69.151398 70.0 71.013199 548.0 73.0289 236.0 76.054298 63.0 78.404198 71.0 78.411797 261.0 78.4217 98.0 85.029297 341.0 95.013702 102.0 99.564796 67.0 99.971397 71.0 100.200203 68.0 101.0243 999.0 113.024597 551.0 119.969299 67.0 120.839996 67.0 136.306702 87.0 161.045395 883.0 279.270111 121.0 313.568787 76.0 313.624115 260.0 313.664398 288.0 379.276001 71.0 399.395508 83.0 515.360779 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337387 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337387 SCANS=15848 51.402802 14.0 53.423698 20.0 76.783699 18.0 90.997704 19.0 97.158699 15.0 108.0215 59.0 109.029297 51.0 134.987701 78.0 135.044998 52.0 137.024307 999.0 150.953995 20.0 151.039597 24.0 178.948593 60.0 178.977203 17.0 178.991501 33.0 179.034897 576.0 179.052902 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337388 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 79.965 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337388 SCANS=15849 51.984001 39.0 52.635799 40.0 62.717899 37.0 63.025501 46.0 66.875397 37.0 69.5242 44.0 79.957802 186.0 91.678703 44.0 93.397102 48.0 96.458199 41.0 96.960701 73.0 97.409103 40.0 102.825699 37.0 104.168602 47.0 121.025597 73.0 122.0336 59.0 126.326897 48.0 130.473694 41.0 136.740906 40.0 138.033295 83.0 139.036301 131.0 139.041595 243.0 140.039703 51.0 140.044693 631.0 167.0728 75.0 168.039795 62.0 168.076294 999.0 196.383102 45.0 233.946793 44.0 248.034195 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337389 PEPMASS=206.788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.7427 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337389 SCANS=15850 71.014 70.0 73.0299 130.0 74.7649 14.0 74.9869 17.0 76.016998 15.0 78.919296 361.0 80.912804 29.0 80.917297 598.0 83.014397 19.0 85.029999 75.0 89.025299 38.0 96.586304 18.0 97.030098 18.0 101.025597 171.0 107.995102 15.0 113.025703 25.0 123.823799 15.0 130.740799 16.0 131.035202 90.0 138.875397 20.0 155.298203 19.0 161.044601 644.0 162.983307 32.0 206.788193 999.0 206.8078 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337390 PEPMASS=527.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 318.0945 Da; putative annotation: N/A; putative formula: C18H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337390 SCANS=15851 59.012501 17.0 61.547501 13.0 61.987 17.0 65.533096 13.0 72.9916 61.0 73.970001 14.0 77.645699 14.0 109.028 25.0 121.028099 49.0 121.726303 15.0 122.036301 69.0 123.0438 179.0 135.0439 38.0 137.023407 13.0 149.023407 109.0 154.026306 27.0 167.033295 72.0 170.770096 17.0 179.034103 57.0 181.049896 23.0 181.8591 16.0 183.092407 25.0 191.034302 45.0 197.043793 69.0 202.126205 14.0 209.0448 999.0 210.048599 27.0 239.055695 174.0 245.091904 19.0 269.066315 69.0 300.574585 15.0 409.211487 14.0 435.445007 16.0 503.367004 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337391 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 292.1308 Da; putative annotation: N/A; putative formula: C16H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F5:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337391 SCANS=15852 58.943802 169.0 59.0131 524.0 59.112301 203.0 63.9613 178.0 69.632301 165.0 71.013 182.0 72.046204 178.0 72.0625 220.0 75.6297 168.0 88.287903 191.0 89.023804 460.0 100.668602 200.0 101.0243 420.0 116.607399 173.0 119.499199 196.0 151.058105 236.0 165.661697 211.0 225.884598 229.0 261.864807 200.0 273.954315 238.0 291.706299 226.0 300.365204 224.0 443.189911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337392 PEPMASS=531.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:7552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337392 SCANS=15853 59.0341 38.0 68.996803 31.0 69.153198 253.0 70.349701 24.0 77.732101 20.0 78.957802 30.0 80.653999 21.0 81.2565 26.0 96.782097 61.0 117.2155 23.0 125.059402 56.0 135.729294 21.0 137.023499 30.0 138.031204 57.0 163.9039 22.0 165.018005 62.0 166.025894 81.0 190.997803 23.0 193.012802 62.0 194.021301 82.0 205.013504 83.0 207.029297 148.0 249.076096 46.0 282.075195 31.0 411.217804 81.0 413.196808 112.0 469.259491 87.0 471.274811 526.0 477.747009 29.0 531.296509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337393 PEPMASS=543.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANDELIC ACID (delta mass: 392.1471 Da; putative annotation: N/A; putative formula: C20H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337393 SCANS=15854 59.012501 13.0 66.031601 10.0 75.752998 12.0 108.020203 111.0 114.5662 12.0 121.027802 29.0 122.0355 19.0 136.015106 999.0 136.023407 13.0 137.022003 18.0 149.022598 23.0 150.030701 74.0 151.038605 943.0 151.048096 14.0 153.008194 13.0 165.053802 30.0 195.064499 29.0 342.94101 13.0 430.102905 12.0 543.184326 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337394 PEPMASS=863.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 522.1333 Da; putative annotation: N/A; putative formula: C25H26N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337394 SCANS=15855 68.687103 84.0 70.274902 74.0 71.012802 291.0 71.379097 86.0 78.958298 194.0 83.213402 84.0 85.0289 203.0 87.008102 134.0 89.0233 639.0 96.959503 350.0 98.949898 86.0 101.023499 316.0 110.974998 997.0 113.023598 999.0 116.591499 87.0 117.5242 88.0 119.034302 248.0 125.023399 372.0 126.8563 72.0 132.146301 79.0 137.923798 75.0 142.050201 85.0 143.034103 200.0 161.044998 690.0 168.933502 148.0 173.828506 91.0 179.055099 723.0 208.967606 81.0 221.067596 140.0 222.938995 90.0 222.949799 118.0 223.304001 85.0 269.489594 89.0 294.352692 90.0 303.356201 105.0 303.373199 119.0 317.053711 88.0 341.108704 253.0 383.120697 126.0 421.133087 93.0 457.465607 79.0 497.249603 87.0 497.6427 97.0 545.174622 116.0 694.077271 87.0 707.217529 107.0 847.134583 93.0 863.256714 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337395 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 194.0376 Da; putative annotation: N/A; putative formula: C6H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337395 SCANS=15856 59.012402 515.0 71.012398 327.0 78.957802 56.0 85.028 82.0 89.022903 449.0 98.396797 46.0 101.023102 110.0 115.039001 50.0 119.033699 64.0 120.458298 53.0 124.158897 46.0 126.903702 141.0 134.091995 59.0 144.168304 52.0 147.043396 78.0 149.023499 90.0 165.054901 398.0 181.470993 64.0 269.017395 100.0 271.399292 52.0 313.071686 141.0 327.123108 178.0 328.09549 390.0 343.11911 999.0 357.136292 62.0 360.015289 53.0 361.131012 80.0 366.855286 53.0 493.177704 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337396 PEPMASS=989.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 820.7391 Da; putative annotation: N/A; putative formula: C49H96N4O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_26:scan:30644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337396 SCANS=15857 151.038193 999.0 367.364014 531.0 896.956482 652.0 942.891174 765.0 943.437683 815.0 943.779419 638.0 943.78418 758.0 943.789124 432.0 943.789124 886.0 944.780212 397.0 944.882812 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337397 PEPMASS=295.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337397 SCANS=15858 57.033798 310.0 59.012798 337.0 71.012802 302.0 72.992104 642.0 73.028503 522.0 75.007797 390.0 81.033302 89.0 83.012802 154.0 83.048798 151.0 85.028297 521.0 87.007599 999.0 93.0336 144.0 95.012802 70.0 99.008102 120.0 99.044098 125.0 101.023201 321.0 111.0439 509.0 113.009804 65.0 113.023102 685.0 115.0037 58.0 121.028 621.0 122.845001 67.0 123.041199 67.0 129.018005 369.0 131.034393 139.0 131.240906 54.0 134.893295 822.0 139.039398 226.0 141.019302 71.0 155.033997 185.0 269.078888 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337398 PEPMASS=472.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 166.135 Da; putative annotation: N/A; putative formula: C11H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337398 SCANS=15859 78.960297 135.0 128.037796 258.0 143.045303 592.0 160.010605 144.0 254.084305 121.0 272.085785 502.0 306.080688 999.0 472.228302 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337399 PEPMASS=663.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.2157 Da; putative annotation: N/A; putative formula: C26H28N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337399 SCANS=15860 55.017601 182.0 59.012501 138.0 68.613098 50.0 71.012497 570.0 73.028099 363.0 73.698402 49.0 79.017403 125.0 81.033401 48.0 83.012604 387.0 85.028198 194.0 89.023102 999.0 95.012497 139.0 97.028099 280.0 99.007401 418.0 101.023102 500.0 109.028297 68.0 112.015503 65.0 113.023201 504.0 115.039001 146.0 117.055 60.0 124.0158 58.0 125.023201 295.0 127.0392 69.0 137.023804 47.0 139.0392 118.0 141.054596 182.0 143.033798 262.0 157.050003 96.0 161.044601 633.0 171.066803 46.0 175.060699 92.0 201.076904 51.0 219.086807 161.0 249.097107 108.0 293.127411 65.0 305.124908 57.0 307.141815 64.0 349.152313 88.0 363.166107 146.0 383.155212 55.0 441.1987 99.0 483.210388 94.0 497.226807 107.0 525.219482 258.0 539.233826 339.0 557.244629 65.0 567.234924 56.0 585.239685 78.0 617.26593 181.0 663.271973 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337400 PEPMASS=1003.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 810.2734 Da; putative annotation: N/A; putative formula: C39H34N14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B6:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337400 SCANS=15861 59.0144 680.0 71.014297 390.0 72.993401 398.0 73.0298 238.0 84.980499 192.0 85.030403 239.0 87.009201 246.0 95.621803 204.0 100.041 244.0 101.025101 497.0 113.0252 999.0 125.025398 634.0 142.051697 365.0 143.035904 367.0 145.425598 185.0 154.052399 326.0 162.152802 199.0 193.036499 744.0 226.756607 201.0 265.060303 238.0 401.75 235.0 581.202209 229.0 1003.314514 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337401 PEPMASS=449.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 256.1048 Da; putative annotation: N/A; putative formula: C13H21OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:9129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337401 SCANS=15862 54.471199 17.0 59.012402 425.0 59.0387 18.0 71.012398 136.0 72.9916 160.0 75.0075 21.0 78.957497 47.0 79.8451 19.0 85.028099 199.0 89.022903 72.0 95.012199 64.0 99.006798 39.0 101.022903 31.0 103.002296 71.0 110.820801 19.0 113.022697 500.0 121.027702 999.0 133.012497 269.0 133.022705 21.0 141.015198 393.0 147.116104 416.0 152.994202 72.0 153.015106 70.0 154.994293 565.0 174.991699 28.0 175.023193 126.0 191.106003 66.0 193.0336 477.0 201.0233 24.0 202.964493 42.0 202.985397 173.0 203.031693 954.0 204.033798 23.0 215.015305 396.0 215.037598 30.0 217.001099 196.0 223.0168 19.0 223.776505 20.0 273.108002 30.0 285.02951 76.0 367.13681 26.0 367.209015 24.0 389.11911 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337402 PEPMASS=571.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 226.0692 Da; putative annotation: N/A; putative formula: C10H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337402 SCANS=15863 89.023598 216.0 101.023499 83.0 101.030296 22.0 113.023399 91.0 119.034302 82.0 131.034897 27.0 134.036804 55.0 135.0439 123.0 143.034393 36.0 146.036194 112.0 147.044296 39.0 149.059906 591.0 161.046005 48.0 161.059799 203.0 164.046997 114.0 165.054596 717.0 166.061798 99.0 167.070297 186.0 172.512894 20.0 173.529007 111.0 173.547607 445.0 179.055206 188.0 179.070496 999.0 180.074005 35.0 315.122894 153.0 326.400909 24.0 327.122192 116.0 345.133514 235.0 346.137604 30.0 383.553894 23.0 439.039703 26.0 525.197021 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337403 PEPMASS=999.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 422.1154 Da; putative annotation: N/A; putative formula: C27H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3233:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337403 SCANS=15864 109.028397 143.0 121.033897 95.0 123.046501 96.0 125.023804 679.0 137.023499 59.0 138.033798 84.0 139.040207 67.0 149.022903 80.0 153.018799 64.0 159.048004 76.0 161.024307 609.0 163.003693 145.0 165.016403 79.0 170.035599 55.0 175.037903 102.0 179.036896 43.0 188.045105 49.0 202.064606 55.0 203.072693 88.0 222.094101 67.0 227.048798 48.0 229.047104 98.0 241.173096 73.0 243.027893 77.0 245.042206 146.0 245.086197 299.0 247.064407 96.0 255.026001 76.0 256.027191 55.0 271.061798 73.0 273.039703 192.0 274.037506 54.0 283.0271 98.0 287.058197 319.0 289.072998 999.0 290.072998 44.0 299.049896 70.0 300.100586 63.0 329.087891 92.0 339.088806 45.0 363.095215 48.0 381.09549 120.0 407.077301 766.0 409.092285 50.0 425.087799 956.0 426.085114 99.0 451.102509 217.0 452.114685 87.0 577.130981 502.0 578.131714 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337404 PEPMASS=183.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 25.021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:3146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337404 SCANS=15865 116.048599 664.0 140.054398 374.0 141.043198 895.0 142.067596 859.0 154.049698 374.0 155.061401 225.0 156.078796 471.0 156.092896 113.0 157.068695 76.0 165.042297 194.0 167.056503 448.0 168.065903 78.0 181.078506 426.0 183.093002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337405 PEPMASS=261.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLOSE (delta mass: 82.9218 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337405 SCANS=15866 50.032299 13.0 58.363602 11.0 59.012501 17.0 61.455898 12.0 80.610802 15.0 83.441803 11.0 84.936897 20.0 99.9244 999.0 100.931801 25.0 106.039902 12.0 115.919197 138.0 116.919502 16.0 116.927002 59.0 117.935097 91.0 119.187103 13.0 125.9403 51.0 126.947899 72.0 127.955597 13.0 133.488205 15.0 133.847794 12.0 141.935104 666.0 143.951202 133.0 145.436707 13.0 153.935699 18.0 154.942307 24.0 167.951004 158.0 170.938293 71.0 171.945999 250.0 183.945496 110.0 184.953506 98.0 185.961899 96.0 195.945602 74.0 198.932693 54.0 201.956604 73.0 225.954697 17.0 235.073502 31.0 243.9664 61.0 261.977997 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337406 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 15.4776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337406 SCANS=15867 60.993099 52.0 78.958801 268.0 96.9692 388.0 115.004402 36.0 117.0196 54.0 120.958099 37.0 133.011398 87.0 138.977905 30.0 146.046005 61.0 168.991394 534.0 171.0056 548.0 174.0439 111.0 174.956604 133.0 180.922897 180.0 184.980499 137.0 194.942398 129.0 198.903503 71.0 199.002899 130.0 208.958801 182.0 214.889694 74.0 218.956604 50.0 232.890701 307.0 234.928802 128.0 234.951508 51.0 236.866898 116.0 238.958694 78.0 244.906403 131.0 244.927399 52.0 250.144897 80.0 250.9272 27.0 250.942902 27.0 251.158798 319.0 252.948898 27.0 253.219604 213.0 254.856796 161.0 254.9534 107.0 255.2323 999.0 255.259598 54.0 256.237305 201.0 257.994385 54.0 259.017914 985.0 259.036011 40.0 260.023804 108.0 260.885193 54.0 261.071106 81.0 266.985107 55.0 269.203613 28.0 269.222595 124.0 269.255005 261.0 273.188202 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337407 PEPMASS=386.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Arg (delta mass: 97.9636 Da; putative annotation: N/A; putative formula: C3H-2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337407 SCANS=15868 96.010597 217.0 96.9627 34.0 113.034103 56.0 129.106094 79.0 131.083496 173.0 168.024994 15.0 173.091995 599.0 184.111496 142.0 208.1082 210.0 209.093903 185.0 226.119003 591.0 253.087097 158.0 270.111115 999.0 288.120605 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337408 PEPMASS=373.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 114.0588 Da; putative annotation: N/A; putative formula: C8H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-B-CC:scan:6033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337408 SCANS=15869 54.743599 11.0 59.0121 29.0 62.608101 10.0 71.012299 34.0 76.532402 11.0 79.955399 13.0 80.087601 11.0 85.027802 23.0 89.022797 38.0 89.559998 11.0 91.932404 11.0 92.110703 22.0 93.470001 11.0 96.951797 14.0 96.958603 713.0 101.022797 30.0 103.6912 12.0 107.5112 13.0 113.023003 25.0 119.033699 27.0 131.070007 228.0 211.034393 18.0 238.0047 11.0 241.001907 228.0 245.818604 13.0 259.013092 971.0 259.053589 19.0 266.2052 16.0 291.128204 27.0 293.124603 414.0 373.081299 999.0 373.132385 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337409 PEPMASS=665.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 340.2016 Da; putative annotation: N/A; putative formula: C18H24N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337409 SCANS=15870 79.957199 70.0 119.050102 112.0 170.004501 36.0 183.011993 999.0 184.015106 59.0 197.028107 46.0 212.002701 12.0 239.074493 17.0 325.184296 251.0 326.188507 37.0 339.199707 262.0 340.203003 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337410 PEPMASS=567.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thelephoric acid (delta mass: 216.0704 Da; putative annotation: N/A; putative formula: C13H13OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1076M_20210322_8wk_FBG:scan:4477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337410 SCANS=15871 52.215302 20.0 53.1768 22.0 53.2365 21.0 59.032299 19.0 59.254501 23.0 60.515701 19.0 64.362801 20.0 65.774498 20.0 69.018204 21.0 72.456802 22.0 76.623703 22.0 83.000099 21.0 83.421204 24.0 84.194702 19.0 92.4216 25.0 100.743202 24.0 104.205002 23.0 104.8255 23.0 105.014603 19.0 107.609398 23.0 111.018898 21.0 111.065498 26.0 117.6371 28.0 126.0634 20.0 135.203598 19.0 146.284195 21.0 154.460297 21.0 161.489304 21.0 204.661194 23.0 213.012207 520.0 269.990112 58.0 270.148712 21.0 304.009491 63.0 305.005615 39.0 311.221985 25.0 323.016113 38.0 348.308197 25.0 351.011505 999.0 408.990112 24.0 472.540894 24.0 479.035889 25.0 520.442017 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337411 PEPMASS=551.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 372.2871 Da; putative annotation: N/A; putative formula: C21H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337411 SCANS=15872 50.089001 155.0 54.7062 165.0 55.0187 172.0 59.014 857.0 59.679199 164.0 59.873501 118.0 67.467697 148.0 71.013901 999.0 72.489098 155.0 73.029404 292.0 74.5849 152.0 80.559998 157.0 83.013702 163.0 85.029404 477.0 89.0243 405.0 95.014 201.0 101.0243 706.0 113.024597 617.0 130.443802 171.0 133.269699 170.0 148.070801 156.0 152.196701 162.0 154.783493 162.0 159.760696 191.0 161.045593 694.0 209.022705 191.0 505.339203 818.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337412 PEPMASS=516.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 175.0957 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337412 SCANS=15873 71.012398 71.0 71.012901 61.0 89.0215 58.0 89.022301 99.0 89.023102 124.0 89.023903 92.0 97.027199 56.0 97.028099 74.0 97.028999 58.0 101.021004 110.0 101.022003 201.0 101.022903 283.0 101.023903 241.0 101.024902 146.0 101.025803 59.0 111.006699 71.0 111.007797 82.0 111.008904 57.0 119.034203 56.0 131.077301 121.0 131.078705 356.0 131.080093 605.0 131.081604 764.0 131.082993 579.0 131.084396 334.0 131.0858 109.0 143.0327 84.0 143.034393 88.0 143.035995 58.0 160.059601 54.0 160.061493 54.0 161.039993 163.0 161.041901 324.0 161.0439 491.0 161.045807 467.0 161.047699 294.0 161.049698 134.0 174.0793 55.0 174.081497 197.0 174.083603 508.0 174.0858 844.0 174.087997 999.0 174.090195 719.0 174.0923 397.0 174.094498 123.0 179.050095 52.0 179.052307 100.0 179.054596 146.0 179.0569 129.0 179.059204 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337413 PEPMASS=230.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 42.0647 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085632:QExHF03_HPLC_0000223:scan:2379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337413 SCANS=15874 51.163898 72.0 51.441299 71.0 54.884499 71.0 55.7281 71.0 62.0396 73.0 64.5327 76.0 67.058502 75.0 68.002502 69.0 70.083 73.0 70.099602 97.0 73.048103 78.0 78.959 88.0 80.245399 73.0 88.851303 80.0 91.460403 76.0 94.894096 81.0 95.349403 80.0 100.933701 95.0 103.920403 349.0 112.985802 316.0 115.920898 99.0 116.928596 87.0 143.952194 115.0 145.931 304.0 147.328201 83.0 157.931503 123.0 158.975601 104.0 158.978897 419.0 159.179703 92.0 159.884995 81.0 161.885803 82.0 163.887497 78.0 170.551193 74.0 175.942001 196.0 178.291 87.0 186.934006 142.0 187.942001 999.0 190.928894 89.0 201.695694 88.0 208.645294 138.0 208.653595 598.0 208.659103 489.0 208.663803 97.0 223.095795 83.0 226.801895 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337414 PEPMASS=330.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Gln (delta mass: 71.9853 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337414 SCANS=15875 83.0597 74.0 84.043701 47.0 88.038902 70.0 115.001999 68.0 127.049896 632.0 128.034103 140.0 129.101898 635.0 130.085907 64.0 133.440308 38.0 139.037903 47.0 139.086395 162.0 140.070496 145.0 144.740494 40.0 145.060501 388.0 196.144806 966.0 207.114395 49.0 212.293304 40.0 214.155594 161.0 222.125198 187.0 224.139999 111.0 231.603104 52.0 240.135101 432.0 258.145996 999.0 258.172607 66.0 268.129303 118.0 286.140991 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337415 PEPMASS=739.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380533-01_C16H18O10_ (delta mass: 370.09 Da; putative annotation: N/A; putative formula: C16H18O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_GC7_01_8217:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337415 SCANS=15876 107.049103 10.0 134.036896 74.0 135.045807 119.0 161.023499 14.0 163.039703 599.0 207.029907 999.0 208.031998 20.0 369.082306 543.0 370.0867 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337416 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2-methylpyridine (delta mass: 27.9936 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337416 SCANS=15877 79.028397 13.0 82.028198 14.0 95.023399 20.0 96.031303 11.0 106.039497 21.0 107.036102 29.0 108.0438 999.0 109.039001 86.0 118.039597 12.0 136.038895 18.0 136.050095 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337417 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337417 SCANS=15878 50.082298 406.0 57.033501 445.0 59.012798 691.0 71.012901 404.0 72.991699 920.0 73.027901 552.0 79.956398 524.0 85.028198 477.0 87.0075 673.0 88.904099 398.0 90.597397 409.0 99.006401 444.0 113.023003 429.0 121.063202 514.0 123.080399 766.0 125.059601 383.0 135.080399 999.0 137.059998 455.0 153.053497 355.0 161.095795 661.0 179.106201 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337418 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 177.0887 Da; putative annotation: N/A; putative formula: C5H7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337418 SCANS=15879 53.4972 12.0 73.029602 26.0 83.050102 12.0 149.410904 13.0 152.203003 17.0 175.533203 12.0 187.248596 12.0 191.058502 12.0 202.078796 999.0 203.082199 124.0 226.972107 17.0 241.159805 13.0 247.134399 13.0 259.135498 19.0 259.170288 36.0 275.165588 11.0 291.198212 20.0 303.123108 12.0 303.160889 41.0 303.196899 27.0 312.996704 11.0 317.175812 12.0 325.889801 12.0 335.187195 81.0 335.222412 21.0 344.795013 13.0 347.150391 26.0 361.164612 14.0 379.095306 14.0 379.139893 88.0 379.176605 447.0 379.212585 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337419 PEPMASS=1001.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 840.3478 Da; putative annotation: N/A; putative formula: C47H56N2O8S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337419 SCANS=15880 52.306801 75.0 59.012299 118.0 68.305603 80.0 69.567703 99.0 71.012199 222.0 73.027901 430.0 83.0121 381.0 89.0224 89.0 97.028 213.0 101.022903 999.0 113.023003 364.0 116.833199 96.0 117.054497 144.0 119.033501 126.0 124.933502 98.0 125.023598 158.0 131.032196 106.0 139.706802 88.0 145.049103 106.0 149.021301 92.0 159.064606 496.0 161.0439 655.0 193.445999 99.0 219.087097 268.0 269.785309 106.0 279.10849 426.0 319.063995 116.0 515.292603 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337420 PEPMASS=178.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.8644 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337420 SCANS=15881 59.0112 70.0 59.014599 22.0 67.121498 37.0 69.032097 14.0 71.0112 71.0 71.015503 10.0 73.026901 32.0 83.0112 20.0 85.026901 85.0 87.006203 440.0 87.014801 14.0 89.021896 41.0 97.028 32.0 99.007301 92.0 99.9245 31.0 101.023003 62.0 113.023201 24.0 114.946999 16.0 116.927101 33.0 117.017998 144.0 125.023102 92.0 129.017197 18.0 141.018097 81.0 159.028793 62.0 160.899399 58.0 161.044296 597.0 163.886993 20.0 177.039703 28.0 178.841095 62.0 178.910294 339.0 179.055099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337421 PEPMASS=835.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 656.2894 Da; putative annotation: N/A; putative formula: C34H40N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337421 SCANS=15882 59.012798 635.0 59.046001 265.0 63.475201 286.0 71.012802 887.0 73.028297 492.0 75.762001 246.0 75.939903 262.0 83.012901 999.0 84.943802 245.0 85.028503 331.0 89.0233 293.0 99.007698 631.0 101.023499 627.0 113.023399 561.0 115.039001 506.0 125.023697 612.0 141.055206 363.0 161.044495 301.0 175.060699 418.0 222.498703 579.0 236.895004 268.0 370.688507 248.0 433.165497 302.0 646.071228 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337422 PEPMASS=503.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 278.0486 Da; putative annotation: N/A; putative formula: C11H12N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8285:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337422 SCANS=15883 100.273201 66.0 101.025299 191.0 105.0364 75.0 115.002502 46.0 123.045403 130.0 133.020996 160.0 153.009903 56.0 154.996902 62.0 175.043503 102.0 207.065308 270.0 225.078796 999.0 227.896896 40.0 243.172501 48.0 387.127899 128.0 485.115814 115.0 503.154205 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337423 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 194.0949 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337423 SCANS=15884 59.012901 46.0 65.299599 34.0 71.013 52.0 80.964203 41.0 85.028603 105.0 87.007896 53.0 95.049301 145.0 99.297897 40.0 100.770203 45.0 107.049797 73.0 109.028702 52.0 109.441597 41.0 111.044502 121.0 113.023499 51.0 113.760696 44.0 123.044197 201.0 125.060303 70.0 126.936203 38.0 129.960403 39.0 135.044495 112.0 137.060898 56.0 139.075607 39.0 151.039398 999.0 153.055099 208.0 158.978302 45.0 165.055603 55.0 181.050995 56.0 191.071198 75.0 209.082108 42.0 211.060501 39.0 220.761795 156.0 345.135712 161.0 363.147797 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337424 PEPMASS=423.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 82.7511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000788:scan:2816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337424 SCANS=15885 59.012402 999.0 59.013699 15.0 60.015701 11.0 71.012299 62.0 78.957603 24.0 82.959297 30.0 89.022797 136.0 94.923599 76.0 101.023003 58.0 112.983902 20.0 113.023399 37.0 116.970901 90.0 118.9683 39.0 119.033501 67.0 131.033401 11.0 143.033905 38.0 145.104706 765.0 146.107895 47.0 152.9944 94.0 153.998001 34.0 154.999207 44.0 161.044907 39.0 179.055603 195.0 180.058594 27.0 243.179703 22.0 255.233597 11.0 279.231995 34.0 281.247711 11.0 283.265106 75.0 284.266998 11.0 299.200592 37.0 341.108093 522.0 341.203613 36.0 341.221497 132.0 342.111511 135.0 342.225189 13.0 363.090912 13.0 365.236115 11.0 366.241302 26.0 386.290802 71.0 387.294403 80.0 388.304901 23.0 423.2211 33.0 423.241791 41.0 423.2789 206.0 423.324402 25.0 423.349213 21.0 423.386292 44.0 423.419495 287.0 424.280304 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337425 PEPMASS=501.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 68.1361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_139NEG:scan:6365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337425 SCANS=15886 105.0354 12.0 120.022598 28.0 121.030403 408.0 127.1138 59.0 149.025604 93.0 173.474106 10.0 177.020798 60.0 197.117706 13.0 215.146103 35.0 231.141296 12.0 262.159912 200.0 263.167786 33.0 277.147186 127.0 290.15509 328.0 291.162506 21.0 303.235687 31.0 304.239105 94.0 345.282898 19.0 361.278412 23.0 389.273285 338.0 433.263397 840.0 439.398407 56.0 457.409393 52.0 465.360504 14.0 483.388885 100.0 501.251587 129.0 501.287811 28.0 501.327301 37.0 501.399414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337426 PEPMASS=643.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 396.0167 Da; putative annotation: N/A; putative formula: C11H11N8O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337426 SCANS=15887 55.054901 22.0 69.598297 26.0 70.562798 25.0 72.1446 27.0 79.957603 169.0 83.066704 28.0 93.050102 27.0 93.981003 28.0 96.960999 228.0 101.025398 34.0 103.278702 27.0 108.022598 663.0 108.569504 27.0 123.046097 165.0 137.892197 30.0 152.012497 999.0 153.015594 46.0 167.035797 713.0 168.040604 48.0 185.891006 28.0 196.061295 28.0 216.816895 31.0 246.992401 379.0 248.095306 54.0 550.681213 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337427 PEPMASS=326.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 151.0657 Da; putative annotation: N/A; putative formula: C7H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_5_NEG_C18:scan:3800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337427 SCANS=15888 55.0187 34.0 57.034401 107.0 58.037601 36.0 59.013599 711.0 60.016998 102.0 61.9883 24.0 67.018799 14.0 68.997902 12.0 71.013603 264.0 72.016998 65.0 72.992897 44.0 73.029297 45.0 74.0326 12.0 75.008598 252.0 75.766197 12.0 76.011803 16.0 83.013702 18.0 85.029297 627.0 86.0327 228.0 87.008499 134.0 88.011902 31.0 89.0242 120.0 90.028198 18.0 91.716599 12.0 95.013702 176.0 96.017097 70.0 99.008598 296.0 100.012001 95.0 103.003502 56.0 104.007103 14.0 104.390999 12.0 107.037697 83.0 108.0411 55.0 113.0243 618.0 114.027702 305.0 115.003502 51.0 116.007301 27.0 117.019203 113.0 118.022903 46.0 129.018997 47.0 130.022507 33.0 150.056107 797.0 151.059494 999.0 157.013901 15.0 174.587204 12.0 175.024704 42.0 176.028397 30.0 188.056107 13.0 248.496002 13.0 275.306793 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337428 PEPMASS=247.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C2_Mango_Mango1:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337428 SCANS=15889 59.0131 39.0 65.002602 20.0 81.034302 56.0 83.049896 56.0 91.018501 32.0 91.054703 42.0 93.034798 23.0 103.055702 38.0 105.070602 21.0 107.050301 20.0 111.044502 26.0 115.055099 21.0 117.071602 25.0 119.050697 95.0 125.024498 26.0 129.071304 24.0 131.050903 41.0 131.086197 184.0 133.065903 176.0 135.008804 363.0 135.046295 43.0 137.024902 13.0 141.071106 14.0 143.049698 40.0 144.057907 21.0 145.065399 26.0 147.045807 42.0 147.081299 178.0 151.003799 12.0 151.040802 15.0 157.066101 98.0 159.045105 16.0 159.081299 352.0 160.052505 16.0 161.061707 49.0 162.031693 171.0 163.039795 31.0 173.060593 23.0 175.040695 138.0 175.077499 999.0 177.056198 23.0 178.991592 17.0 185.061096 141.0 188.048203 19.0 203.071899 568.0 219.067001 47.0 226.994797 16.0 229.049194 104.0 247.032593 91.0 247.062103 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337429 PEPMASS=483.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337429 SCANS=15890 59.012299 551.0 64.874397 65.0 65.745903 71.0 71.012299 999.0 73.027901 523.0 83.012199 123.0 85.027901 178.0 87.007202 114.0 89.022797 181.0 99.007301 158.0 101.022903 679.0 109.522102 74.0 113.022797 299.0 119.513397 68.0 125.023003 141.0 141.223099 84.0 168.751205 71.0 169.196594 77.0 185.384598 71.0 185.6436 74.0 218.426498 70.0 233.278107 70.0 385.843506 75.0 423.187012 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337430 PEPMASS=575.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 72.028 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337430 SCANS=15891 58.317799 106.0 59.0121 999.0 64.113701 85.0 68.914398 96.0 71.012199 545.0 73.027802 206.0 76.458199 107.0 85.027802 195.0 89.022797 462.0 101.023003 183.0 125.876602 110.0 130.783295 115.0 136.730103 116.0 150.4991 118.0 160.877502 105.0 165.054596 152.0 428.573914 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337431 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 272.0892 Da; putative annotation: N/A; putative formula: C12H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337431 SCANS=15892 50.959 18.0 55.017502 29.0 57.033199 34.0 59.012402 185.0 67.526901 17.0 71.008598 30.0 71.012398 647.0 72.9916 62.0 73.028 167.0 74.665901 17.0 75.000603 20.0 83.012604 91.0 85.028 218.0 87.007202 40.0 89.023003 210.0 95.012299 45.0 99.007401 311.0 101.023003 380.0 104.404198 18.0 113.023102 307.0 118.098396 21.0 121.577599 19.0 123.007301 259.0 124.015198 589.0 125.023201 173.0 128.0336 25.0 131.0336 23.0 137.022903 21.0 138.030899 353.0 139.038803 999.0 139.049896 23.0 143.033997 42.0 148.123703 22.0 149.022598 20.0 151.002502 130.0 159.028595 62.0 161.044403 353.0 166.025101 22.0 169.013107 25.0 181.049606 52.0 185.0849 18.0 191.054504 29.0 193.049103 23.0 294.869812 21.0 301.093201 113.0 433.09729 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337432 PEPMASS=417.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 74.0385 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337432 SCANS=15893 54.145302 98.0 59.014099 999.0 65.219299 90.0 71.014099 419.0 73.0299 233.0 75.034103 89.0 77.352997 100.0 83.014801 116.0 85.030098 111.0 86.016403 91.0 89.024803 170.0 91.975899 84.0 101.024902 437.0 113.025101 157.0 119.0355 107.0 141.097107 78.0 149.127594 81.0 161.046097 166.0 329.164703 110.0 349.769592 92.0 373.783997 88.0 389.776398 118.0 417.153992 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337433 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337433 SCANS=15894 57.033798 13.0 59.0131 13.0 71.009903 14.0 71.013397 182.0 72.992699 64.0 85.028999 38.0 87.008499 46.0 101.024498 20.0 108.021896 12.0 109.029503 916.0 115.003502 25.0 117.0345 11.0 129.010193 15.0 129.019501 241.0 133.029602 348.0 134.037796 14.0 135.045197 147.0 147.029999 288.0 161.024506 999.0 179.035095 55.0 271.081909 21.0 323.077301 212.0 433.114014 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337434 PEPMASS=989.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1021 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_10_HILICneg:scan:14507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337434 SCANS=15895 101.024498 351.0 113.025101 341.0 161.047104 999.0 179.055695 288.0 221.066193 589.0 341.111908 349.0 383.122192 450.0 545.171692 405.0 707.232178 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337435 PEPMASS=639.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11(12)-Epoxy-5Z,8Z,14Z-eicosatrienoic acid (delta mass: 320.2351 Da; putative annotation: 11,12-Dihydroxy-5Z,8Z,14Z-eicosatrienoic acid; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337435 SCANS=15896 51.411499 30.0 56.834999 28.0 59.012199 51.0 68.985703 65.0 84.0952 27.0 106.674599 27.0 115.103302 28.0 121.564003 29.0 128.312393 30.0 135.115707 47.0 136.404495 36.0 139.111099 49.0 145.935303 29.0 149.095993 73.0 154.458206 29.0 163.110001 60.0 167.106201 999.0 171.102005 129.0 179.106506 256.0 185.116501 39.0 203.178894 41.0 207.099701 107.0 208.109802 114.0 209.115799 51.0 211.135193 38.0 228.019394 34.0 257.228302 156.0 275.23761 38.0 299.466187 32.0 301.218811 171.0 319.229095 375.0 342.868195 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337436 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 112.053 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:2716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337436 SCANS=15897 57.033298 164.0 59.012501 627.0 67.054001 144.0 70.801498 76.0 71.012299 320.0 75.007202 208.0 75.388603 77.0 82.661598 72.0 84.364799 75.0 85.028 999.0 89.023003 187.0 95.012299 94.0 99.007301 284.0 106.740997 71.0 111.043701 860.0 113.023201 446.0 113.0299 90.0 117.017601 94.0 167.209198 79.0 177.257004 74.0 197.131607 70.0 226.991394 78.0 287.122803 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337437 PEPMASS=790.533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 701.5087 Da; putative annotation: N/A; putative formula: C39H67N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337437 SCANS=15898 55.790298 50.0 58.004501 67.0 59.0126 573.0 59.506901 44.0 61.987099 308.0 68.409599 136.0 68.413002 62.0 69.100601 51.0 71.012497 575.0 72.991699 115.0 74.628601 43.0 86.059601 44.0 89.023102 999.0 91.181198 47.0 95.681602 51.0 98.806602 46.0 101.0233 645.0 110.1437 43.0 113.023201 264.0 113.252502 44.0 119.033997 507.0 131.334 55.0 133.2995 44.0 143.033707 56.0 161.0439 53.0 168.512604 52.0 179.055695 150.0 218.2267 45.0 225.221497 179.0 270.243713 103.0 271.227509 209.0 273.373291 47.0 296.259705 130.0 312.251404 66.0 340.286987 220.0 340.322205 45.0 389.082306 51.0 409.049805 42.0 528.440979 65.0 528.726929 45.0 546.454285 213.0 564.46228 64.0 726.516479 938.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337438 PEPMASS=1382.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 922.3086 Da; putative annotation: N/A; putative formula: C39H50N6O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3001:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337438 SCANS=15899 71.0215 39.0 85.028297 26.0 87.011902 23.0 89.026604 66.0 101.024696 46.0 119.0336 30.0 125.031197 49.0 126.028801 23.0 131.035507 48.0 139.033493 26.0 142.409393 32.0 143.0298 24.0 149.045197 333.0 150.049698 17.0 151.041306 35.0 154.472107 12.0 166.048798 162.0 167.031998 24.0 191.055099 66.0 230.574097 19.0 233.070206 54.0 234.064194 14.0 293.086304 999.0 294.094513 125.0 295.545013 25.0 413.140594 36.0 460.145111 314.0 461.163208 60.0 921.311218 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337439 PEPMASS=1126.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 920.9976 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_RE6_01_3176:scan:11 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337439 SCANS=15900 76.4814 28.0 87.009003 47.0 99.045403 28.0 111.008797 716.0 112.011101 33.0 112.990799 22.0 143.033905 810.0 145.014603 147.0 154.996307 43.0 173.009003 399.0 203.055603 35.0 205.036301 999.0 206.042694 20.0 241.0009 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337440 PEPMASS=486.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S)-((6-O-Pentopyranosylhexopyranosyl)oxy)(phenyl)acetonitrile (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337440 SCANS=15901 51.519798 25.0 59.0131 211.0 59.843201 25.0 61.987701 301.0 64.817497 30.0 71.013397 391.0 84.390297 27.0 87.0084 30.0 89.0242 642.0 98.650703 33.0 101.0243 117.0 111.008904 33.0 113.0242 99.0 122.857399 31.0 125.0242 103.0 131.035004 144.0 131.141098 30.0 149.045593 211.0 191.055298 38.0 216.918304 32.0 293.087891 895.0 426.1409 999.0 442.421997 35.0 478.109985 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337441 PEPMASS=351.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 202.0232 Da; putative annotation: N/A; putative formula: C8H13P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_08:scan:4233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337441 SCANS=15902 55.627899 28.0 59.012299 251.0 68.514198 28.0 69.8563 30.0 71.008598 29.0 71.012497 180.0 71.472702 36.0 76.771301 33.0 78.957497 598.0 81.849297 28.0 89.022697 257.0 101.023201 161.0 110.983597 999.0 110.991302 42.0 113.291298 31.0 119.033203 44.0 122.844597 34.0 131.033295 53.0 134.487595 30.0 149.044495 229.0 185.140701 30.0 190.1642 28.0 200.8293 43.0 239.074707 40.0 335.091309 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337442 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 276.1366 Da; putative annotation: N/A; putative formula: C9H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337442 SCANS=15903 57.033501 311.0 59.012798 633.0 69.033501 194.0 71.012703 361.0 72.992104 950.0 73.028503 733.0 75.007797 482.0 83.012604 260.0 83.049202 210.0 85.028503 371.0 87.007797 594.0 87.043999 256.0 95.049103 335.0 97.028503 354.0 99.0075 276.0 99.044098 291.0 101.023499 341.0 107.049599 219.0 109.028603 172.0 111.007599 271.0 111.044098 256.0 113.023102 233.0 113.059601 188.0 121.064903 181.0 123.043999 404.0 133.064896 187.0 135.044495 204.0 135.080399 284.0 137.059692 308.0 139.039307 271.0 149.060104 266.0 151.039505 173.0 151.075806 241.0 153.054703 199.0 161.060394 188.0 163.075302 207.0 165.054703 193.0 177.091904 172.0 191.070602 213.0 191.106598 171.0 205.085999 182.0 215.106705 174.0 218.712204 758.0 231.102798 226.0 245.116898 171.0 273.111603 179.0 275.129303 214.0 303.157196 227.0 437.14151 170.0 469.170013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337443 PEPMASS=1511.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1008.3689 Da; putative annotation: N/A; putative formula: C58H60N2O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8403:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337443 SCANS=15904 89.019699 31.0 93.0317 54.0 101.023102 30.0 113.023201 131.0 121.066101 36.0 122.065399 21.0 131.048599 357.0 132.052002 72.0 140.476593 19.0 141.015305 26.0 143.037994 51.0 145.030304 38.0 146.882904 25.0 147.043503 999.0 148.049194 45.0 149.058899 670.0 150.060196 53.0 161.023499 23.0 161.045807 61.0 175.039307 499.0 176.054596 20.0 179.058197 77.0 193.050201 235.0 209.093597 49.0 223.0849 20.0 228.999603 19.0 233.092407 27.0 235.117294 52.0 252.809402 31.0 253.084 98.0 271.040497 22.0 273.075897 19.0 277.084198 54.0 279.105408 29.0 297.105988 163.0 336.065094 26.0 341.101288 162.0 342.107513 45.0 345.069794 22.0 355.099213 177.0 356.109314 42.0 385.100189 34.0 395.1716 21.0 500.247192 28.0 503.154297 950.0 504.156006 232.0 505.170013 25.0 525.138916 37.0 600.004028 26.0 1009.334106 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337444 PEPMASS=1931.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (delta mass: 989.5454 Da; putative annotation: N/A; putative formula: C64H71N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337444 SCANS=15905 101.024803 87.0 113.024399 13.0 119.034302 10.0 125.025101 44.0 131.035706 22.0 143.034302 47.0 161.044693 112.0 163.060394 64.0 205.073898 64.0 221.066101 34.0 247.083298 106.0 248.083603 14.0 263.078613 12.0 265.093811 23.0 323.098694 39.0 325.111206 17.0 367.125397 66.0 368.125488 12.0 409.132599 27.0 469.155212 413.0 470.156586 57.0 471.165405 13.0 471.348999 999.0 472.352295 252.0 473.356415 20.0 941.514221 272.0 942.513306 112.0 943.529114 32.0 944.522217 13.0 987.516785 77.0 988.520325 19.0 1413.867065 24.0 1414.890137 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337445 PEPMASS=237.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 69.9796 Da; putative annotation: N/A; putative formula: CH-2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337445 SCANS=15906 55.018902 41.0 57.034401 46.0 59.013802 52.0 65.039703 25.0 67.018898 109.0 69.034599 56.0 79.055298 40.0 80.026901 30.0 80.965401 85.0 81.034698 138.0 93.0345 99.0 95.013901 76.0 95.050301 288.0 97.029602 47.0 107.049896 34.0 108.021599 36.0 109.029503 136.0 109.066498 31.0 111.008797 39.0 111.045097 60.0 119.050201 38.0 121.029503 56.0 121.065804 92.0 122.037498 177.0 123.008698 108.0 123.045303 440.0 124.016899 36.0 125.024498 100.0 135.045395 25.0 137.024597 155.0 137.061096 42.0 138.032104 76.0 139.039902 49.0 147.045303 28.0 149.0242 32.0 149.060699 29.0 165.053207 190.0 166.024704 426.0 167.032501 849.0 181.044693 42.0 191.025497 37.0 193.039001 38.0 193.112 30.0 194.010101 51.0 195.018005 69.0 209.029495 256.0 237.014496 999.0 237.050003 58.0 237.087601 70.0 237.124298 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337446 PEPMASS=649.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 308.2366 Da; putative annotation: N/A; putative formula: C20H28N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337446 SCANS=15907 71.014099 382.0 73.0299 87.0 78.545799 22.0 83.014503 119.0 85.029999 29.0 87.009499 95.0 89.0252 171.0 95.014397 30.0 96.172096 22.0 97.030502 100.0 98.6978 23.0 101.025398 405.0 112.526802 26.0 113.025803 235.0 119.036102 59.0 125.025597 31.0 143.0345 45.0 146.592606 26.0 157.581497 23.0 161.044693 251.0 166.709595 27.0 179.054596 106.0 197.752106 24.0 221.065704 45.0 228.370895 28.0 279.233002 999.0 293.247498 200.0 300.713593 25.0 321.24411 56.0 323.097809 34.0 324.1651 29.0 341.109009 365.0 387.37619 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337447 PEPMASS=348.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 167.0584 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_29a_NEG:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337447 SCANS=15908 57.0336 47.0 59.012699 74.0 72.991798 54.0 79.956299 131.0 80.964104 256.0 85.028297 67.0 95.049004 61.0 96.958801 68.0 109.028397 59.0 111.007599 67.0 113.023201 108.0 121.028702 85.0 122.0597 48.0 124.076202 47.0 125.023003 48.0 135.0439 46.0 136.076096 90.0 137.024002 107.0 137.059601 83.0 138.054703 49.0 139.038895 186.0 149.024002 68.0 160.074707 45.0 162.091202 46.0 163.039001 121.0 172.074905 58.0 179.034393 108.0 180.042007 278.0 181.050201 586.0 192.944199 43.0 198.092606 52.0 216.103607 106.0 216.139404 83.0 218.974503 206.0 229.588699 45.0 242.082901 88.0 242.119003 44.0 258.114502 77.0 260.095093 102.0 260.130493 116.0 286.108887 164.0 286.143707 53.0 303.150909 56.0 304.085297 78.0 304.119812 999.0 304.157898 123.0 330.101288 216.0 348.072205 99.0 348.114807 450.0 348.150696 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337448 PEPMASS=583.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 404.2772 Da; putative annotation: N/A; putative formula: C21H40O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337448 SCANS=15909 59.0131 999.0 61.715599 164.0 63.522999 157.0 71.013298 404.0 85.029198 322.0 89.024101 366.0 101.0243 619.0 113.024498 391.0 156.977997 186.0 162.289993 206.0 179.055496 255.0 267.1073 184.0 344.528595 215.0 375.275391 447.0 537.326904 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337449 PEPMASS=397.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 218.1516 Da; putative annotation: N/A; putative formula: C11H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:7712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337449 SCANS=15910 50.0098 96.0 50.6959 102.0 56.2033 96.0 56.648499 122.0 59.0117 101.0 59.013 432.0 71.013298 452.0 73.0289 174.0 82.4506 121.0 85.028999 263.0 89.0242 481.0 90.636497 122.0 91.122101 117.0 91.9142 235.0 95.050102 180.0 101.0242 772.0 104.257797 108.0 108.486 110.0 109.029503 128.0 112.207001 154.0 113.024399 220.0 119.034798 178.0 123.008598 218.0 125.024399 374.0 130.392197 106.0 153.030396 131.0 161.045502 244.0 169.013901 999.0 177.019302 259.0 183.763107 128.0 207.030396 242.0 211.222198 145.0 217.087708 209.0 240.822693 130.0 246.281006 138.0 264.027008 158.0 301.027588 197.0 307.028687 335.0 351.202515 694.0 352.20639 174.0 367.691711 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337450 PEPMASS=449.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 229.0956 Da; putative annotation: N/A; putative formula: C11H19NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337450 SCANS=15911 50.819801 41.0 53.483002 37.0 55.018101 46.0 56.1847 35.0 58.028999 45.0 59.012798 238.0 61.573898 42.0 71.012802 82.0 80.964401 55.0 83.012901 103.0 84.044701 38.0 85.028999 50.0 87.008102 44.0 88.167999 37.0 89.023399 104.0 95.3992 35.0 97.028801 53.0 98.023499 33.0 99.008202 65.0 99.887604 36.0 100.039398 999.0 101.023598 373.0 107.896698 45.0 112.039398 175.0 115.270302 38.0 119.034401 259.0 120.585197 40.0 124.039597 84.0 128.034897 35.0 137.454697 38.0 140.034607 94.0 142.050293 195.0 152.0345 55.0 154.050797 59.0 170.044601 64.0 200.056305 47.0 202.071594 700.0 219.958694 68.0 219.969193 121.0 225.008408 46.0 270.482788 39.0 288.284088 45.0 303.367798 145.0 405.126709 69.0 449.074707 165.0 449.115601 454.0 449.17691 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337451 PEPMASS=959.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 294.0962 Da; putative annotation: N/A; putative formula: C22H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337451 SCANS=15912 71.013496 273.0 85.029404 202.0 89.024803 155.0 110.466103 117.0 113.024803 999.0 118.685402 120.0 161.046005 439.0 179.0569 253.0 241.059097 116.0 341.1091 345.0 355.477905 112.0 365.998291 121.0 498.443115 154.0 503.159302 150.0 665.213806 305.0 740.187622 144.0 827.266418 536.0 959.311279 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337452 PEPMASS=258.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 148.0529 Da; putative annotation: N/A; putative formula: C2H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-01:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337452 SCANS=15913 51.1548 24.0 51.242298 24.0 51.705299 32.0 53.891701 23.0 55.131302 24.0 57.974998 38.0 59.013302 28.0 63.098999 24.0 66.0327 46.0 66.034401 639.0 71.013397 46.0 72.045097 37.0 73.028999 37.0 85.029099 131.0 87.008598 65.0 91.913399 57.0 97.138702 28.0 102.9487 213.0 109.065903 28.0 110.024803 861.0 110.060997 27.0 111.028099 33.0 115.003601 60.0 118.033401 39.0 118.066399 66.0 127.076797 51.0 134.097794 82.0 142.066193 999.0 143.069595 100.0 146.938599 200.0 147.928299 30.0 166.087402 31.0 171.082001 67.0 175.6492 28.0 179.143997 91.0 190.928299 45.0 197.155106 227.0 206.4655 33.0 213.093903 31.0 213.149902 177.0 214.087402 304.0 215.034897 34.0 215.072403 40.0 215.091202 56.0 232.269196 35.0 257.176086 72.0 258.077515 81.0 258.114105 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337453 PEPMASS=355.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:10945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337453 SCANS=15914 50.3568 105.0 57.137901 121.0 58.790001 111.0 58.9062 116.0 59.2999 130.0 59.520699 111.0 65.6297 130.0 72.4496 137.0 73.942902 126.0 79.236198 126.0 83.049896 651.0 93.034203 184.0 102.193298 140.0 103.739098 142.0 109.029297 424.0 120.697998 137.0 121.029602 305.0 140.837204 150.0 144.592499 134.0 147.045105 165.0 159.166702 176.0 171.102203 183.0 174.955597 152.0 187.076706 180.0 203.071396 179.0 205.087494 458.0 213.088593 144.0 309.114105 307.0 355.119293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337454 PEPMASS=474.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337454 SCANS=15915 59.013599 73.0 59.0247 17.0 71.013702 97.0 72.016998 17.0 72.992996 22.0 73.029297 100.0 83.013702 38.0 83.971001 15.0 86.024597 30.0 87.008698 18.0 88.040298 362.0 89.0243 195.0 89.043701 50.0 90.027702 29.0 90.044502 43.0 91.028503 23.0 97.029404 55.0 98.0327 18.0 101.0243 297.0 102.027603 54.0 103.028702 51.0 113.0242 63.0 114.019501 153.0 115.0401 31.0 119.034897 120.0 120.038002 20.0 121.039398 25.0 130.062103 299.0 131.009903 29.0 131.065598 48.0 132.030106 999.0 132.066498 194.0 143.035599 75.0 144.038803 28.0 145.039398 26.0 149.044601 18.0 161.045395 383.0 162.048798 114.0 163.050003 159.0 179.055893 201.0 180.059494 96.0 181.060898 109.0 201.845901 24.0 221.066299 140.0 222.070297 108.0 223.070999 139.0 264.083588 21.0 265.082489 31.0 283.093292 20.0 343.124298 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337455 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 54.0104 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:5408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337455 SCANS=15916 89.024002 870.0 89.038902 32.0 91.019798 147.0 108.018997 534.0 109.030502 999.0 119.052299 261.0 121.033501 301.0 123.043701 114.0 123.050301 38.0 153.017502 593.0 166.065598 44.0 167.032806 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337456 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run613:scan:2607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337456 SCANS=15917 54.8592 35.0 55.4217 36.0 57.2831 31.0 59.393799 33.0 69.0345 215.0 75.649101 37.0 82.380203 29.0 92.681099 30.0 93.0345 458.0 94.271103 31.0 97.029503 241.0 107.013901 42.0 108.021698 707.0 109.029503 365.0 118.966301 634.0 120.549896 38.0 121.029503 180.0 125.024399 141.0 135.008804 267.0 135.373001 30.0 137.024506 862.0 146.961197 413.0 149.024597 96.0 152.011505 506.0 156.683807 33.0 165.100693 36.0 170.203201 35.0 173.496597 43.0 173.503494 61.0 174.956207 663.0 177.781601 33.0 186.480698 37.0 195.554993 35.0 197.060806 251.0 198.069107 57.0 198.897507 33.0 199.077103 43.0 202.078796 999.0 202.095901 202.0 202.100601 135.0 215.071793 63.0 243.066299 388.0 243.196396 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337457 PEPMASS=805.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 644.3414 Da; putative annotation: N/A; putative formula: C35H53N2O5PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337457 SCANS=15918 57.483101 47.0 59.012798 620.0 71.012703 412.0 73.028397 252.0 75.0905 38.0 76.474098 40.0 82.213997 40.0 83.012703 132.0 85.028397 107.0 87.0075 66.0 89.0233 425.0 94.5439 42.0 97.028198 130.0 101.0233 999.0 103.038902 63.0 113.023399 230.0 115.038803 129.0 119.033798 232.0 125.023399 51.0 131.033997 107.0 143.033798 249.0 161.044403 174.0 163.060303 144.0 165.953201 53.0 179.054703 73.0 205.070999 172.0 212.474594 47.0 247.081802 107.0 257.129089 132.0 301.118988 95.0 303.5047 230.0 582.953613 48.0 598.241089 57.0 614.380371 48.0 659.33197 59.0 704.614929 45.0 805.385193 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337458 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-chlorobiphenyl (delta mass: 66.0187 Da; putative annotation: N/A; putative formula: C3H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_503:scan:7766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337458 SCANS=15919 51.269001 29.0 58.951302 28.0 60.974499 26.0 62.0159 40.0 62.963699 48.0 63.023602 184.0 65.0028 999.0 65.039398 62.0 73.008003 178.0 75.024002 91.0 77.003098 40.0 77.116203 29.0 88.031799 34.0 89.003197 193.0 89.039597 226.0 91.0187 688.0 93.034698 56.0 101.039902 55.0 113.039803 167.0 117.034698 243.0 120.207497 29.0 125.0401 46.0 130.782196 35.0 136.031494 35.0 137.039902 198.0 139.056 68.0 141.0354 82.0 145.459305 33.0 154.042603 72.0 165.035004 101.0 167.0504 51.0 182.037796 228.0 193.028397 36.0 195.045303 62.0 224.837906 33.0 239.569901 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337459 PEPMASS=549.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Silydianin (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337459 SCANS=15920 50.7369 40.0 51.8484 47.0 75.692802 53.0 82.598999 60.0 91.865799 76.0 125.023201 417.0 151.002808 876.0 152.010696 142.0 169.013504 245.0 171.986694 67.0 178.998001 999.0 181.013199 109.0 233.046204 73.0 301.035095 381.0 323.018005 89.0 424.639709 63.0 453.121094 93.0 481.11441 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337460 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 378.1315 Da; putative annotation: N/A; putative formula: C19H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337460 SCANS=15921 51.515999 117.0 55.964298 144.0 59.012199 354.0 63.800301 134.0 71.012199 381.0 72.177101 137.0 89.023003 999.0 89.027603 178.0 101.022903 222.0 105.908302 160.0 113.023598 424.0 119.033401 435.0 143.033997 165.0 172.039795 161.0 179.054703 214.0 201.998703 204.0 216.944794 233.0 242.714203 202.0 286.085785 373.0 289.070587 248.0 300.099792 264.0 301.10849 641.0 415.065186 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337461 PEPMASS=189.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 38.0349 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337461 SCANS=15922 53.7761 15.0 59.3857 15.0 62.328602 18.0 64.093803 16.0 65.385696 18.0 66.880997 17.0 67.454803 17.0 72.492699 16.0 76.129501 18.0 78.449402 19.0 89.882301 19.0 91.0186 92.0 98.464203 18.0 103.2799 17.0 105.2117 17.0 107.049599 26.0 109.029297 177.0 117.052902 17.0 119.032898 19.0 126.4636 17.0 130.065704 21.0 131.069305 87.0 135.008606 107.0 146.060699 44.0 147.064102 192.0 148.040298 17.0 149.234497 19.0 151.039795 999.0 153.019302 20.0 153.044601 17.0 160.039795 33.0 161.043503 368.0 173.460205 87.0 175.554199 19.0 189.075195 128.0 189.236298 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337462 PEPMASS=337.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 144.0396 Da; putative annotation: N/A; putative formula: C2H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337462 SCANS=15923 50.2104 243.0 54.355202 199.0 55.379799 200.0 57.604401 222.0 58.071899 220.0 59.012299 887.0 64.061203 237.0 66.042198 216.0 71.012398 515.0 72.991699 811.0 75.007103 284.0 85.027802 807.0 89.023003 360.0 91.794701 278.0 103.002602 273.0 113.022797 999.0 114.026199 539.0 117.052299 250.0 128.019806 262.0 155.3741 263.0 191.0746 255.0 193.034195 539.0 197.143997 275.0 254.226593 235.0 337.150604 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337463 PEPMASS=629.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 480.3084 Da; putative annotation: N/A; putative formula: C27H44O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:13239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337463 SCANS=15924 50.191299 15.0 56.892399 21.0 59.013302 191.0 59.387402 19.0 62.451199 20.0 65.613197 18.0 69.351601 23.0 69.829498 23.0 71.013496 182.0 87.9813 19.0 89.0243 364.0 89.540497 21.0 99.606102 22.0 101.0243 171.0 105.606598 25.0 112.981796 42.0 112.985802 999.0 112.9888 13.0 113.024498 62.0 113.989098 40.0 114.989899 39.0 116.928802 44.0 119.035103 70.0 119.159897 21.0 126.446297 22.0 131.035004 226.0 143.035095 37.0 149.045593 145.0 179.056396 44.0 191.056198 124.0 201.9561 22.0 217.400894 22.0 287.158203 28.0 330.955505 23.0 358.525909 25.0 397.818207 29.0 548.46228 26.0 567.892212 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337464 PEPMASS=483.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 274.1778 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337464 SCANS=15925 56.385601 62.0 56.591801 78.0 59.013901 999.0 59.5989 74.0 60.2798 68.0 62.690399 62.0 64.007103 68.0 66.6549 65.0 71.013901 495.0 73.029404 167.0 83.050003 101.0 85.029602 236.0 89.024399 189.0 91.4589 329.0 91.465103 168.0 101.024597 339.0 109.016998 73.0 113.024696 166.0 119.035202 86.0 137.025208 100.0 151.112595 181.0 161.045502 164.0 165.092194 893.0 172.509796 97.0 179.107697 760.0 183.258408 96.0 193.545807 103.0 204.273605 126.0 207.103394 597.0 291.182587 578.0 328.752991 97.0 335.135315 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337465 PEPMASS=383.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 188.081 Da; putative annotation: N/A; putative formula: C8H8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337465 SCANS=15926 50.164001 45.0 50.8274 46.0 51.036301 43.0 55.0187 90.0 55.7005 57.0 57.034599 173.0 59.011501 73.0 59.013901 794.0 66.805397 48.0 70.893997 62.0 71.013901 999.0 73.029602 267.0 73.153 60.0 78.959099 143.0 83.013901 140.0 85.029602 542.0 89.024399 211.0 91.462502 80.0 95.195503 64.0 96.123497 59.0 96.8992 59.0 101.024597 71.0 113.024498 257.0 113.031998 57.0 121.102402 123.0 131.035004 157.0 151.650894 71.0 163.076599 121.0 181.550705 62.0 185.058807 95.0 187.0746 275.0 203.068497 74.0 205.084702 681.0 247.096893 78.0 315.145386 924.0 337.127106 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337466 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 138.0681 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337466 SCANS=15927 57.033501 470.0 59.012798 592.0 71.012703 219.0 72.992203 280.0 73.028702 360.0 75.007698 127.0 80.445099 90.0 80.672897 116.0 83.0494 299.0 85.028503 259.0 87.007698 999.0 97.028702 273.0 97.065002 397.0 99.044296 242.0 107.048897 175.0 109.028999 104.0 109.064796 136.0 111.007698 150.0 111.043999 200.0 111.0802 109.0 113.023903 143.0 113.0597 168.0 115.039703 93.0 123.080498 202.0 124.394501 106.0 125.059998 206.0 127.039398 297.0 129.018799 126.0 137.059799 200.0 137.096603 142.0 139.075607 253.0 143.035294 114.0 151.075806 226.0 153.091599 117.0 161.462601 95.0 165.091705 148.0 167.070007 135.0 168.997498 93.0 183.102402 134.0 193.119797 87.0 209.118896 112.0 219.106598 611.0 253.106506 164.0 257.151215 329.0 271.118988 263.0 303.159607 133.0 315.070404 210.0 315.107788 658.0 315.146301 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337467 PEPMASS=230.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085632:QExHF03_HPLC_0000227:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337467 SCANS=15928 59.0135 362.0 71.013702 353.0 87.008797 53.0 89.024597 937.0 92.928101 634.0 94.925301 570.0 101.024498 239.0 102.956902 195.0 103.920403 518.0 111.008904 343.0 113.024597 171.0 119.035004 492.0 122.894302 999.0 124.891403 307.0 143.035095 54.0 148.983505 129.0 161.003799 71.0 166.949402 170.0 167.021194 358.0 179.056305 258.0 184.960205 72.0 188.998795 975.0 190.994003 54.0 208.634201 420.0 208.643707 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337468 PEPMASS=325.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 96.035 Da; putative annotation: N/A; putative formula: C9H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337468 SCANS=15929 78.959702 420.0 96.970398 89.0 107.036598 94.0 110.037003 29.0 120.970497 20.0 134.047195 999.0 144.079407 44.0 145.014496 16.0 158.924301 46.0 174.979095 24.0 192.998001 32.0 210.999496 264.0 227.116806 14.0 304.03949 166.0 322.045807 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337469 PEPMASS=375.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 16.1425 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_3-neg_2ndbatch:scan:15420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337469 SCANS=15930 158.879196 41.0 191.9151 69.0 199.158096 282.0 210.968201 90.0 237.111893 123.0 237.906906 218.0 242.013 186.0 245.185593 25.0 247.3013 37.0 248.213196 85.0 249.099106 135.0 270.096802 25.0 287.165894 104.0 294.009308 102.0 299.164795 58.0 315.1138 38.0 316.153687 39.0 316.783813 40.0 328.975708 153.0 329.910187 74.0 331.061401 222.0 332.270905 303.0 335.119293 139.0 343.11499 55.0 347.135406 90.0 358.363892 50.0 359.148712 999.0 360.295807 35.0 374.370392 283.0 375.294495 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337470 PEPMASS=479.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 136.1265 Da; putative annotation: N/A; putative formula: C10H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:8762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337470 SCANS=15931 51.9212 249.0 59.0131 946.0 70.973701 252.0 71.013397 604.0 77.306396 294.0 89.0242 999.0 91.912498 401.0 92.025902 286.0 100.342598 281.0 100.872002 302.0 101.0243 601.0 102.313202 377.0 113.024498 388.0 116.817902 271.0 125.024399 397.0 134.543106 299.0 137.024597 575.0 165.829407 277.0 169.014404 905.0 179.055496 359.0 185.159103 321.0 185.363693 326.0 200.586899 315.0 212.018097 336.0 241.421707 322.0 301.03479 351.0 302.039093 901.0 303.039703 562.0 343.117615 358.0 449.712006 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337471 PEPMASS=376.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 35.2011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337471 SCANS=15932 59.012501 371.0 60.0158 19.0 60.049301 13.0 61.987 105.0 62.209301 13.0 69.560997 13.0 71.012497 50.0 76.821899 12.0 77.443199 16.0 79.473999 13.0 84.989098 20.0 89.023003 50.0 89.151802 13.0 91.244698 12.0 92.926804 20.0 94.923798 97.0 97.219002 13.0 101.023102 54.0 112.661301 12.0 114.055099 73.0 114.366501 14.0 119.0336 28.0 135.186707 13.0 143.034195 15.0 152.883194 13.0 154.880203 15.0 161.044098 16.0 171.674393 13.0 178.327499 12.0 179.054703 154.0 212.839706 87.0 213.166901 20.0 213.175705 19.0 215.033295 172.0 233.948395 12.0 255.232193 206.0 280.235413 20.0 282.250702 52.0 283.265411 19.0 284.268494 126.0 294.182098 127.0 340.237915 165.0 340.2854 129.0 341.108795 999.0 341.126404 15.0 376.179108 23.0 376.224091 21.0 376.251709 100.0 376.286285 62.0 376.303589 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337472 PEPMASS=583.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 238.0742 Da; putative annotation: N/A; putative formula: C14H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337472 SCANS=15933 96.022003 18.0 101.028397 21.0 123.0457 27.0 150.030899 81.0 151.034195 30.0 165.057205 62.0 174.025406 34.0 176.047302 78.0 178.830704 18.0 179.069504 31.0 183.197906 32.0 191.069901 881.0 192.070602 21.0 195.0625 168.0 209.082306 195.0 269.074188 13.0 279.163696 22.0 282.102203 30.0 295.01001 18.0 297.111908 129.0 297.216797 27.0 315.127106 78.0 327.119995 221.0 327.248413 20.0 329.910004 19.0 343.947693 40.0 345.133911 999.0 345.187988 36.0 346.14151 24.0 357.144592 47.0 372.137909 31.0 375.145905 596.0 507.217987 11.0 537.191895 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337473 PEPMASS=562.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 413.1376 Da; putative annotation: N/A; putative formula: C24H19N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337473 SCANS=15934 59.012402 24.0 63.272701 11.0 71.012299 152.0 72.817497 11.0 73.028 102.0 85.028 115.0 87.007401 14.0 89.023102 130.0 92.659798 54.0 98.626701 12.0 101.023102 404.0 113.023201 291.0 131.024307 24.0 131.033997 635.0 147.065399 351.0 148.030594 18.0 148.042801 999.0 148.054901 14.0 148.068298 91.0 149.044601 82.0 180.033295 24.0 191.055695 98.0 203.055695 62.0 245.067093 17.0 263.078186 310.0 305.500793 13.0 323.100311 47.0 335.096405 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337474 PEPMASS=292.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 117.9559 Da; putative annotation: N/A; putative formula: C3H4O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337474 SCANS=15935 59.009102 25.0 59.012299 465.0 60.015598 66.0 71.012398 44.0 71.023201 31.0 72.9916 26.0 75.007202 181.0 78.957603 46.0 78.975502 140.0 79.955803 26.0 85.028 333.0 87.007103 42.0 89.022697 45.0 95.012199 132.0 99.007004 148.0 102.054199 47.0 103.0019 64.0 113.022697 999.0 113.07 41.0 115.001701 30.0 115.027 34.0 116.926903 173.0 117.017197 79.0 124.005302 64.0 128.033401 167.0 129.017197 50.0 145.096298 94.0 146.022995 121.0 153.014999 86.0 157.012604 48.0 164.036102 105.0 164.069901 321.0 168.007996 67.0 173.9552 31.0 175.023102 261.0 197.121704 25.0 207.964493 26.0 210.906799 35.0 210.974197 177.0 211.998001 42.0 231.111694 42.0 232.968307 70.0 249.121902 381.0 255.007996 453.0 257.012085 36.0 275.101013 301.0 292.981903 490.0 293.076599 31.0 293.112213 430.0 293.1474 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337475 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorobenzophenone (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337475 SCANS=15936 63.0233 49.0 65.002701 250.0 83.013702 123.0 84.992599 44.0 89.039299 61.0 95.013702 484.0 107.013802 204.0 112.987999 129.0 115.055199 78.0 119.050102 327.0 121.029503 65.0 123.008904 104.0 123.045403 41.0 125.024696 79.0 125.996002 46.0 133.029404 189.0 135.008804 105.0 143.050003 107.0 145.029495 133.0 151.003799 420.0 152.011307 42.0 156.006104 69.0 157.065796 44.0 159.044907 200.0 161.024994 47.0 163.004593 35.0 163.039902 68.0 167.035202 45.0 175.039597 42.0 177.019302 787.0 183.044907 43.0 185.061096 107.0 187.0401 132.0 188.047897 540.0 189.019104 46.0 201.055405 45.0 201.0923 80.0 203.035004 349.0 203.071396 323.0 205.0513 50.0 211.040497 41.0 227.0354 53.0 229.050598 999.0 231.029602 237.0 245.081696 124.0 255.029099 48.0 273.040497 548.0 273.076508 631.0 317.066315 199.0 317.159485 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337476 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 66.0319 Da; putative annotation: N/A; putative formula: C2H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2D_neg:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337476 SCANS=15937 85.064796 60.0 87.044098 32.0 95.049103 25.0 111.044098 55.0 111.080597 16.0 112.984398 35.0 113.0597 71.0 125.059898 42.0 133.064896 47.0 135.080399 31.0 148.052505 21.0 149.096497 31.0 150.067902 71.0 163.075699 95.0 165.127808 21.0 172.052307 27.0 173.060394 62.0 190.099304 31.0 191.107605 15.0 203.143204 67.0 204.115601 37.0 205.122299 28.0 205.158798 21.0 209.118195 21.0 221.117599 56.0 235.097595 20.0 239.128998 16.0 241.159393 87.0 245.190796 22.0 249.150101 28.0 251.144394 18.0 254.130493 21.0 255.175598 29.0 269.154785 243.0 270.157898 41.0 273.186096 375.0 274.190002 83.0 291.196899 17.0 299.165405 37.0 313.144592 999.0 314.148102 164.0 317.175812 106.0 318.178101 21.0 319.190002 17.0 333.207214 202.0 334.210785 50.0 335.182709 26.0 361.165894 149.0 362.169586 34.0 379.175201 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337477 PEPMASS=319.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 146.0502 Da; putative annotation: N/A; putative formula: C6H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:4683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337477 SCANS=15938 56.992199 38.0 73.029099 150.0 73.191704 46.0 75.012299 336.0 77.028 194.0 84.141602 59.0 88.8395 45.0 89.334702 52.0 91.642303 45.0 91.923302 41.0 93.034401 282.0 95.934898 52.0 98.659103 44.0 99.008598 44.0 99.044701 62.0 109.040298 50.0 111.045197 72.0 123.061501 999.0 136.132202 46.0 137.024506 165.0 173.0457 315.0 222.818207 55.0 250.085098 57.0 303.850494 58.0 319.095306 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337478 PEPMASS=350.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 80.98 Da; putative annotation: N/A; putative formula: C2H-1N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060055:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337478 SCANS=15939 138.032104 43.0 153.055496 111.0 154.058899 10.0 169.050293 10.0 237.076401 37.0 254.079193 146.0 255.082596 22.0 269.102692 999.0 270.105896 144.0 285.097504 55.0 334.035797 155.0 335.039093 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337479 PEPMASS=975.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 796.3122 Da; putative annotation: N/A; putative formula: C47H40N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337479 SCANS=15940 53.383701 183.0 58.508301 200.0 59.013 999.0 71.013199 574.0 73.028999 227.0 85.028702 308.0 89.024002 578.0 101.0243 746.0 119.034897 464.0 179.055801 436.0 221.067093 535.0 276.72699 297.0 364.873199 255.0 366.782593 283.0 939.382324 822.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337480 PEPMASS=383.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 203.0553 Da; putative annotation: N/A; putative formula: C7H13N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337480 SCANS=15941 72.008904 206.0 74.611298 31.0 93.033897 154.0 107.049698 158.0 107.225304 30.0 119.050102 469.0 134.987503 31.0 136.201508 28.0 163.039795 502.0 180.066406 999.0 194.217697 30.0 202.047394 221.0 220.058304 34.0 244.825607 32.0 297.684601 32.0 349.449188 32.0 383.122589 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337481 PEPMASS=268.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_29b_NEG:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337481 SCANS=15942 120.044601 335.0 136.076096 11.0 138.055405 10.0 140.070496 37.0 148.039597 999.0 152.070908 10.0 180.066498 11.0 192.029694 444.0 224.001495 10.0 224.056107 20.0 224.093307 17.0 232.027695 19.0 236.020203 30.0 268.0466 320.0 268.084503 25.0 268.119812 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337482 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:3698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337482 SCANS=15943 50.5257 20.0 56.4888 25.0 59.012699 584.0 67.6157 22.0 71.012703 272.0 71.497299 24.0 72.207802 19.0 73.006302 22.0 73.205704 20.0 75.814598 21.0 85.028297 28.0 87.007698 32.0 87.970596 20.0 89.023201 259.0 91.054199 48.0 92.855499 21.0 97.700302 23.0 101.023201 93.0 108.141899 20.0 109.240196 22.0 109.359703 21.0 109.560898 19.0 113.023201 66.0 113.611099 24.0 119.033798 59.0 122.869003 20.0 129.2547 24.0 135.044006 999.0 137.0233 72.0 137.716995 21.0 141.473907 25.0 165.018005 35.0 179.054993 83.0 208.975403 53.0 220.374496 33.0 225.007095 47.0 225.024704 39.0 225.112595 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337483 PEPMASS=613.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 524.1711 Da; putative annotation: N/A; putative formula: C38H24N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337483 SCANS=15944 58.005402 47.0 59.013199 227.0 71.013298 322.0 72.992599 73.0 83.013702 23.0 85.029198 63.0 87.0084 32.0 89.0242 327.0 95.013802 32.0 101.024399 229.0 113.024498 144.0 119.034897 117.0 133.050507 46.0 173.042603 12.0 295.103302 999.0 317.086609 29.0 613.195923 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337484 PEPMASS=593.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.3834 Da; putative annotation: N/A; putative formula: C27H51N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC24_MSMS_150_650:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337484 SCANS=15945 53.789299 28.0 55.018002 176.0 59.010799 24.0 59.013 329.0 68.994904 63.0 71.013199 292.0 72.992599 49.0 75.008102 175.0 76.933998 29.0 85.029099 510.0 87.008499 80.0 93.919098 53.0 95.013397 156.0 99.008301 281.0 103.0037 38.0 107.451202 33.0 112.986099 74.0 113.024696 509.0 115.003799 33.0 117.019501 132.0 120.3153 36.0 129.020294 53.0 175.024399 46.0 276.90921 43.0 344.897186 50.0 355.147308 37.0 361.34201 37.0 417.374207 999.0 417.427887 48.0 418.37561 287.0 464.939392 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337485 PEPMASS=1588.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PS 38:5 (delta mass: 779.5478 Da; putative annotation: N/A; putative formula: C48H65N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337485 SCANS=15946 152.995895 159.0 255.2332 30.0 277.216492 14.0 281.249207 52.0 283.264404 390.0 284.268005 31.0 301.21759 35.0 419.258514 92.0 437.268799 24.0 712.497314 12.0 721.482483 296.0 722.488892 65.0 762.50592 11.0 764.523499 11.0 780.469482 13.0 781.48407 14.0 806.504089 11.0 807.499573 11.0 808.515015 999.0 809.518616 246.0 831.505371 15.0 859.540283 14.0 871.545471 13.0 872.540527 14.0 873.553589 10.0 1588.076172 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337486 PEPMASS=505.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 324.0844 Da; putative annotation: N/A; putative formula: C15H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337486 SCANS=15947 59.013199 86.0 71.013397 17.0 89.0242 10.0 101.0243 11.0 109.029701 46.0 109.066002 23.0 119.0504 25.0 121.029198 38.0 132.022003 13.0 133.029495 329.0 134.037292 10.0 135.045303 153.0 137.060898 245.0 161.024506 999.0 179.035004 53.0 179.056107 14.0 181.050797 342.0 323.077301 97.0 343.103394 216.0 505.135803 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337487 PEPMASS=348.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 191.9359 Da; putative annotation: N/A; putative formula: C4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:7199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337487 SCANS=15948 52.1604 41.0 56.5453 37.0 56.875301 43.0 73.029099 44.0 84.359299 38.0 106.597099 44.0 130.066299 208.0 140.0504 53.0 142.066605 106.0 154.066101 113.0 155.073898 62.0 156.082001 999.0 176.707001 43.0 328.370605 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337488 PEPMASS=1259.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 426.0651 Da; putative annotation: N/A; putative formula: C17H19N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:11112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337488 SCANS=15949 92.217102 183.0 92.616798 59.0 173.110107 50.0 173.170593 48.0 222.999207 67.0 241.008698 269.0 253.214905 282.0 281.245087 392.0 306.054108 65.0 417.236115 174.0 579.288574 184.0 833.513184 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337489 PEPMASS=649.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 470.34 Da; putative annotation: N/A; putative formula: C30H46O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096889_n:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337489 SCANS=15950 59.012402 495.0 71.012398 447.0 74.173302 174.0 75.808601 209.0 79.083199 186.0 88.988899 219.0 89.022903 985.0 100.506401 220.0 101.023102 358.0 113.023201 545.0 119.033401 252.0 131.033997 237.0 151.888901 235.0 179.055405 327.0 258.162598 242.0 268.865112 206.0 297.242004 237.0 339.201294 999.0 649.408508 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337490 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 178.0632 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337490 SCANS=15951 54.960999 144.0 57.0331 185.0 59.012501 803.0 65.205002 138.0 66.5439 166.0 66.547699 175.0 71.012497 437.0 72.991699 582.0 79.711998 153.0 85.028099 647.0 91.025703 153.0 91.8041 196.0 92.251297 151.0 95.012497 158.0 99.007301 269.0 104.640503 168.0 106.2752 157.0 113.023102 999.0 126.212196 170.0 129.018097 164.0 142.524704 164.0 150.135605 171.0 151.075394 592.0 164.869095 191.0 193.034393 485.0 198.095001 170.0 247.096405 261.0 291.087402 344.0 314.557007 171.0 369.866699 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337491 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 57.9949 Da; putative annotation: N/A; putative formula: C4H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337491 SCANS=15952 50.819099 77.0 51.5588 72.0 53.347099 68.0 57.033199 83.0 59.012501 431.0 67.251099 72.0 71.012398 327.0 72.9916 193.0 73.028198 90.0 75.007301 248.0 85.028297 586.0 87.007401 312.0 89.023003 162.0 95.012604 146.0 99.007401 280.0 99.408897 83.0 103.002403 129.0 113.023102 521.0 173.045197 91.0 188.164093 97.0 205.086197 999.0 249.077301 359.0 249.112595 126.0 304.976105 89.0 344.144989 96.0 347.096191 84.0 401.435699 106.0 405.116791 107.0 425.101105 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337492 PEPMASS=989.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 648.213 Da; putative annotation: N/A; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:4031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337492 SCANS=15953 161.044998 117.0 305.084198 58.0 323.098114 119.0 341.111389 109.0 425.129303 129.0 503.1521 83.0 545.176392 138.0 587.183289 116.0 605.208679 109.0 665.217773 495.0 707.226318 530.0 749.23468 323.0 767.252808 153.0 827.270386 436.0 869.279785 479.0 887.272827 66.0 911.257812 45.0 929.296875 90.0 979.433899 116.0 989.251709 81.0 989.320312 999.0 989.367798 267.0 989.41571 46.0 989.799683 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337493 PEPMASS=379.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 218.0205 Da; putative annotation: N/A; putative formula: C5H7N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337493 SCANS=15954 55.0243 76.0 57.0364 51.0 59.0149 124.0 59.028099 104.0 71.016602 307.0 71.038399 29.0 72.011398 209.0 73.006104 44.0 73.034401 58.0 85.030502 219.0 87.005203 63.0 87.010696 261.0 89.024498 128.0 95.012901 33.0 98.949898 161.0 99.004601 211.0 100.041298 102.0 101.017303 34.0 101.024101 162.0 113.024597 180.0 113.035698 81.0 123.011803 19.0 125.025803 247.0 131.030899 19.0 131.057495 78.0 141.018402 212.0 143.031799 41.0 161.0457 999.0 162.050095 87.0 164.999695 44.0 165.007904 66.0 171.003799 67.0 179.054596 601.0 183.014893 333.0 185.015106 173.0 195.052399 107.0 217.010101 38.0 217.019196 75.0 220.994293 25.0 236.861206 157.0 259.028687 205.0 287.005615 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337494 PEPMASS=393.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.8474 Da; putative annotation: N/A; putative formula: C2HNO-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337494 SCANS=15955 55.022701 49.0 55.063999 64.0 57.037601 999.0 59.015999 673.0 59.029099 14.0 59.048401 18.0 59.065701 19.0 71.0158 397.0 73.028801 149.0 73.035301 31.0 75.007401 63.0 85.030098 183.0 85.044998 78.0 89.026199 170.0 95.013397 94.0 97.029602 36.0 99.008202 252.0 99.044899 452.0 99.060303 36.0 101.025002 639.0 101.054199 78.0 103.036697 12.0 112.019402 25.0 113.0252 489.0 119.034798 119.0 125.022797 396.0 143.0354 108.0 159.032806 144.0 161.044495 674.0 251.114105 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337495 PEPMASS=409.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 260.1257 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337495 SCANS=15956 52.349701 48.0 55.529701 46.0 59.012501 522.0 61.987 410.0 71.012497 465.0 73.028099 108.0 75.091103 57.0 75.1325 51.0 85.027802 162.0 89.022903 999.0 99.007202 79.0 101.023003 350.0 113.023003 218.0 119.0336 138.0 121.665802 67.0 131.033707 308.0 149.024307 59.0 149.044006 113.0 161.044998 73.0 165.054504 125.0 181.766693 75.0 185.253998 59.0 191.055496 127.0 266.140411 60.0 408.845398 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337496 PEPMASS=569.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 228.0404 Da; putative annotation: N/A; putative formula: C6H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:84 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337496 SCANS=15957 53.650299 124.0 59.012501 406.0 71.012497 258.0 71.062599 231.0 78.957603 476.0 85.028198 334.0 87.007401 444.0 89.0233 220.0 94.9795 204.0 96.968803 159.0 99.0075 182.0 101.023003 330.0 113.022903 378.0 141.018097 999.0 179.054398 199.0 286.405396 172.0 298.516815 150.0 341.108307 522.0 511.282196 182.0 517.045776 164.0 569.151123 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337497 PEPMASS=343.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 152.9999 Da; putative annotation: N/A; putative formula: C5H3N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337497 SCANS=15958 50.213902 65.0 58.591702 65.0 128.050507 340.0 131.037704 62.0 144.044601 711.0 146.060394 999.0 172.0401 79.0 173.517502 285.0 173.526993 532.0 190.050003 868.0 190.530807 66.0 232.734695 62.0 244.752701 64.0 286.2565 67.0 289.760986 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337498 PEPMASS=635.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kelampayoside A (delta mass: 158.0563 Da; putative annotation: N/A; putative formula: C11H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337498 SCANS=15959 59.012402 285.0 71.012299 309.0 89.023003 578.0 99.007301 125.0 101.022903 107.0 113.059402 168.0 125.023102 999.0 143.640701 59.0 149.044403 75.0 157.049698 269.0 157.086197 72.0 191.056396 68.0 233.067093 240.0 235.570297 54.0 293.087799 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337499 PEPMASS=341.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 176.0486 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337499 SCANS=15960 57.034801 29.0 59.014099 87.0 71.014198 58.0 73.0298 12.0 75.009102 134.0 85.029701 39.0 87.009003 40.0 89.024803 55.0 99.009201 102.0 101.024803 19.0 105.019798 41.0 111.009102 13.0 113.025299 11.0 117.035103 47.0 119.036003 17.0 119.050697 60.0 129.019897 100.0 129.031601 11.0 134.037994 428.0 135.046005 33.0 143.035797 27.0 145.030594 12.0 147.030594 136.0 149.061493 100.0 161.045502 18.0 163.040894 221.0 165.041306 526.0 175.0401 10.0 177.041107 131.0 179.036499 49.0 179.056702 452.0 193.051498 999.0 195.051804 198.0 205.0513 11.0 219.054794 15.0 341.084686 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337500 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 232.1308 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337500 SCANS=15961 58.005199 54.0 58.0158 35.0 59.013199 198.0 64.168503 40.0 71.013397 291.0 72.992599 72.0 74.302597 37.0 78.891701 36.0 79.090897 35.0 79.956497 38.0 85.029297 81.0 89.024002 250.0 95.013702 55.0 101.0242 202.0 113.024498 119.0 119.034897 154.0 141.091995 78.0 311.544403 43.0 321.155304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337501 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 84.0211 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:5963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337501 SCANS=15962 57.033501 160.0 57.033901 190.0 57.034302 157.0 59.012901 205.0 59.013302 242.0 59.013802 198.0 71.011902 154.0 71.012497 445.0 71.013 770.0 71.013603 992.0 71.014198 752.0 71.014801 423.0 81.362801 136.0 81.363503 126.0 85.027702 293.0 85.028503 571.0 85.029198 829.0 85.0299 724.0 85.030701 437.0 85.031403 178.0 87.007599 187.0 87.008301 294.0 87.009102 321.0 87.009903 250.0 87.010696 137.0 89.023102 248.0 89.023903 488.0 89.024696 525.0 89.025497 339.0 89.026299 154.0 97.541801 128.0 97.542702 141.0 101.021797 242.0 101.022797 577.0 101.023804 938.0 101.024696 999.0 101.025703 648.0 101.026703 305.0 110.141403 131.0 113.024002 182.0 113.0252 184.0 113.026299 128.0 119.0345 155.0 119.035797 143.0 123.5513 148.0 123.552597 150.0 143.976196 130.0 159.445206 130.0 159.447098 166.0 159.449005 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337502 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337502 SCANS=15963 59.012699 290.0 61.987099 111.0 71.012604 359.0 72.991798 76.0 73.028198 138.0 80.963898 126.0 83.012604 92.0 85.028297 178.0 87.0075 83.0 89.023201 439.0 90.108498 42.0 97.028297 54.0 101.023201 354.0 102.9869 47.0 103.002602 48.0 113.023399 227.0 131.033905 64.0 141.660904 43.0 147.641495 46.0 161.044693 125.0 163.060593 167.0 179.093506 46.0 184.596497 49.0 193.035797 52.0 193.070908 147.0 209.735306 52.0 215.3405 195.0 215.353302 999.0 325.114288 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337503 PEPMASS=335.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 156.0451 Da; putative annotation: N/A; putative formula: C6H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337503 SCANS=15964 59.012798 999.0 71.012802 782.0 72.992104 361.0 73.028503 442.0 80.964104 291.0 83.012802 208.0 85.028397 636.0 87.007797 492.0 89.0233 353.0 96.959198 198.0 97.028603 244.0 99.007797 227.0 99.043999 165.0 100.039497 164.0 101.023399 962.0 109.028702 327.0 110.023903 219.0 111.007896 191.0 112.039497 204.0 113.023499 554.0 122.060303 214.0 124.039497 381.0 125.023598 173.0 129.054901 193.0 138.055206 387.0 139.0392 221.0 150.055298 160.0 161.0448 286.0 161.096405 227.0 162.091599 197.0 164.070908 214.0 177.076294 320.0 188.107605 210.0 189.0914 176.0 190.087204 180.0 204.102493 234.0 205.097595 189.0 206.081802 253.0 206.118195 295.0 209.925797 189.0 232.097702 217.0 248.092606 162.0 249.087906 159.0 249.124695 256.0 250.108002 296.0 261.8909 316.0 275.104401 217.0 292.083099 172.0 293.116089 533.0 294.098785 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337504 PEPMASS=545.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 200.0293 Da; putative annotation: N/A; putative formula: C4H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:8433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337504 SCANS=15965 51.6022 79.0 54.203602 87.0 55.803001 74.0 58.008801 78.0 59.072399 87.0 70.400299 99.0 71.456902 100.0 73.224403 88.0 73.435097 92.0 74.659698 86.0 76.866798 84.0 82.8228 81.0 83.050003 126.0 86.995796 91.0 88.417999 85.0 89.800903 101.0 91.914299 261.0 95.672798 95.0 121.029503 398.0 125.024399 233.0 146.877899 102.0 147.044998 114.0 147.2276 98.0 165.055603 999.0 166.998703 151.0 169.014404 527.0 179.071396 504.0 183.347504 113.0 201.053497 252.0 205.087204 321.0 227.069 702.0 279.953888 96.0 300.999786 195.0 319.0802 367.0 327.124207 246.0 345.134705 170.0 349.105286 792.0 350.109314 276.0 367.116699 236.0 384.528107 119.0 406.534393 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337505 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 209.069 Da; putative annotation: N/A; putative formula: C10H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F5:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337505 SCANS=15966 53.239899 19.0 54.762402 21.0 63.3358 19.0 74.327003 23.0 93.034401 114.0 109.029999 92.0 136.016693 489.0 137.024506 999.0 153.133408 22.0 168.726303 26.0 224.554794 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337506 PEPMASS=355.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0749 Da; putative annotation: N/A; putative formula: C8H19O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337506 SCANS=15967 55.841 65.0 59.012798 597.0 61.987301 999.0 61.990601 76.0 71.013 320.0 73.028801 81.0 85.028603 185.0 89.023399 459.0 101.0233 208.0 113.023903 97.0 128.0345 136.0 130.086502 318.0 131.034607 171.0 145.050003 84.0 149.980499 68.0 163.060593 904.0 183.571106 64.0 202.105103 89.0 205.072495 86.0 223.081696 197.0 223.429794 107.0 295.103699 156.0 355.118103 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337507 PEPMASS=987.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 838.2629 Da; putative annotation: N/A; putative formula: C54H40N4O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337507 SCANS=15968 70.690201 148.0 71.012802 255.0 73.028702 203.0 76.1847 150.0 85.028702 183.0 85.262497 154.0 89.023399 385.0 101.023697 377.0 113.023399 534.0 118.607201 180.0 128.034393 284.0 131.033997 999.0 131.070496 438.0 149.045197 734.0 221.065903 212.0 235.716202 147.0 263.077606 343.0 281.087799 330.0 306.193787 231.0 347.005188 166.0 357.278687 183.0 417.689087 172.0 455.139587 240.0 467.144501 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337508 PEPMASS=387.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 44.0167 Da; putative annotation: N/A; putative formula: C2H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337508 SCANS=15969 54.09 245.0 59.012699 849.0 61.987301 588.0 71.012901 329.0 74.023499 509.0 87.007599 284.0 87.891899 265.0 88.039398 251.0 89.023201 630.0 101.023399 466.0 111.452202 262.0 111.737701 260.0 112.526199 243.0 113.023102 706.0 123.043602 446.0 128.033798 480.0 130.086197 588.0 163.038696 341.0 179.082001 999.0 181.0504 259.0 207.077393 616.0 223.022598 310.0 283.088104 403.0 299.160889 572.0 343.12561 471.0 347.479187 284.0 387.111694 561.0 387.1745 896.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337509 PEPMASS=241.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 25.9793 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337509 SCANS=15970 56.401901 17.0 59.012901 33.0 60.041401 18.0 66.652901 18.0 71.012802 44.0 82.028702 31.0 83.532402 18.0 89.0233 24.0 94.928101 17.0 100.725304 18.0 113.207497 18.0 130.086304 21.0 141.102493 25.0 149.964005 23.0 154.086395 28.0 155.117798 44.0 169.081802 21.0 169.097397 161.0 180.102798 41.0 181.097794 19.0 195.065002 22.0 197.071503 999.0 197.131195 192.0 197.165405 53.0 199.108398 49.0 221.551407 23.0 241.0616 322.0 241.118607 255.0 241.148102 93.0 241.180298 29.0 241.216507 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337510 PEPMASS=1085.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 892.4635 Da; putative annotation: N/A; putative formula: C52H60N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_RC7_01_8368:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337510 SCANS=15971 71.017601 26.0 73.029099 13.0 75.007896 16.0 85.029701 24.0 89.027496 11.0 95.012703 26.0 101.023903 40.0 103.005302 46.0 112.993103 14.0 113.025597 339.0 114.027397 13.0 129.026794 18.0 131.034302 67.0 133.014404 71.0 157.016296 44.0 163.021896 45.0 175.024307 31.0 193.035294 999.0 194.040405 20.0 235.026001 11.0 438.309509 10.0 499.303101 16.0 564.528992 11.0 787.297607 11.0 909.499573 19.0 910.467773 15.0 1083.446289 12.0 1085.483276 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337511 PEPMASS=294.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 113.0061 Da; putative annotation: N/A; putative formula: C3H3N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337511 SCANS=15972 58.812698 160.0 59.013901 332.0 64.687302 155.0 65.188004 164.0 71.013901 405.0 74.5476 149.0 89.024498 327.0 96.645798 130.0 101.0242 288.0 107.453697 145.0 114.055901 999.0 116.071602 680.0 179.350403 143.0 181.067307 388.0 214.101196 344.0 214.123596 301.0 215.342606 141.0 269.833313 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337512 PEPMASS=357.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040"" (delta mass: 15.9533 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089784:OMICS_IM102_FM_4d_Lipid_5_060_NEG_150mm_18May15_Polaroid_14-12-16:scan:4045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337512 SCANS=15973 229.179199 329.0 283.0849 142.0 313.201385 188.0 341.11731 999.0 342.019196 898.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337513 PEPMASS=206.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 44.0701 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337513 SCANS=15974 147.032394 18.0 160.040298 116.0 162.056 999.0 188.035294 89.0 206.045807 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337514 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.256 Da; putative annotation: N/A; putative formula: C21H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:12091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337514 SCANS=15975 50.657398 69.0 57.033699 85.0 58.503201 73.0 59.012901 437.0 66.442703 83.0 67.910698 76.0 68.758102 77.0 70.618896 79.0 71.0131 999.0 73.028801 326.0 78.926598 74.0 80.362801 98.0 83.013397 156.0 85.028999 455.0 87.516098 90.0 89.023903 421.0 91.9133 267.0 93.906403 79.0 99.008499 103.0 101.024002 833.0 107.013397 91.0 112.985497 420.0 113.0243 574.0 125.0243 100.0 129.782394 85.0 130.953903 94.0 143.0345 100.0 143.048706 93.0 145.941498 144.0 146.9384 263.0 149.135101 85.0 159.029694 144.0 161.0457 345.0 167.934204 109.0 169.013794 152.0 174.955704 114.0 189.9319 145.0 190.928299 318.0 213.389099 89.0 250.635406 108.0 274.940308 92.0 305.024414 88.0 483.293213 114.0 526.397217 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337515 PEPMASS=598.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 59.9781 Da; putative annotation: N/A; putative formula: N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N5:scan:16370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337515 SCANS=15976 59.012501 265.0 61.987598 90.0 237.221802 147.0 237.226501 70.0 239.235992 78.0 280.262512 382.0 490.492889 94.0 490.499603 72.0 490.506409 88.0 506.493713 149.0 506.498291 66.0 506.502899 78.0 538.505371 112.0 538.517273 999.0 538.550415 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337516 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 266.0789 Da; putative annotation: N/A; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337516 SCANS=15977 69.0345 21.0 71.013802 221.0 71.016197 12.0 73.029404 112.0 81.0345 18.0 83.013802 44.0 85.029503 132.0 87.008797 19.0 89.024399 123.0 93.034599 187.0 95.013901 13.0 97.029503 52.0 99.008698 22.0 101.024399 265.0 103.0401 139.0 113.024498 64.0 115.0401 11.0 119.035004 95.0 125.024498 264.0 127.040199 19.0 131.035004 120.0 143.034897 27.0 145.050797 56.0 147.919006 12.0 147.928802 10.0 159.030106 12.0 161.0457 57.0 163.061203 387.0 202.078796 150.0 202.095795 34.0 202.100601 23.0 205.071899 19.0 221.118393 14.0 239.092606 12.0 247.082397 64.0 269.10321 473.0 289.092987 31.0 307.103485 999.0 307.122009 11.0 401.145386 399.0 447.150787 60.0 447.183411 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337517 PEPMASS=537.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.2145 Da; putative annotation: N/A; putative formula: C22H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096921_n:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337517 SCANS=15978 50.3843 221.0 59.012199 999.0 71.012299 699.0 78.327301 251.0 89.023003 378.0 101.022903 410.0 119.033401 317.0 126.903999 408.0 179.055603 322.0 292.621185 373.0 335.446899 353.0 414.040985 343.0 457.183594 317.0 523.648926 381.0 530.442078 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337518 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-8-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337518 SCANS=15979 52.384499 13.0 54.709702 14.0 55.224098 13.0 57.0345 13.0 58.601898 13.0 59.013901 999.0 69.034599 21.0 71.010201 32.0 71.013901 554.0 73.029503 257.0 82.706596 13.0 83.013901 38.0 85.029602 68.0 89.020302 22.0 89.024498 741.0 89.030098 27.0 91.457802 17.0 91.462898 42.0 95.014297 25.0 97.029503 21.0 99.008904 245.0 99.619102 17.0 101.024498 322.0 109.437798 16.0 113.024498 75.0 115.919197 14.0 119.034798 60.0 125.0242 36.0 131.035095 174.0 147.369202 17.0 149.045502 581.0 161.045807 46.0 179.057007 22.0 191.056198 181.0 204.976807 20.0 251.077606 33.0 264.395111 18.0 317.567413 18.0 531.281921 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337519 PEPMASS=532.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 242.0994 Da; putative annotation: N/A; putative formula: C13H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_pool_2:scan:4961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337519 SCANS=15980 50.012798 13.0 68.994797 16.0 71.012901 27.0 71.017601 11.0 71.9561 12.0 86.023598 14.0 87.007797 26.0 89.023201 13.0 96.008102 23.0 98.059898 17.0 101.023598 29.0 105.917 13.0 112.984398 75.0 114.054901 13.0 128.018097 17.0 128.023102 15.0 128.025299 13.0 128.034195 906.0 128.045395 26.0 129.0383 15.0 145.061005 21.0 146.045105 16.0 158.849503 15.0 168.066101 15.0 170.044907 170.0 185.055893 19.0 200.040497 18.0 200.055603 999.0 201.058899 43.0 212.056198 30.0 230.065903 56.0 238.081299 12.0 254.066299 23.0 257.163788 30.0 272.077393 43.0 290.059387 13.0 290.087585 789.0 291.091095 38.0 380.227997 13.0 514.218079 31.0 531.216797 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337520 PEPMASS=433.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 156.1876 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_137NEG:scan:6310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337520 SCANS=15981 105.0354 16.0 120.022598 99.0 121.030403 303.0 127.113899 227.0 129.129501 39.0 133.030594 12.0 134.038406 30.0 149.025604 18.0 158.038696 20.0 160.018005 22.0 163.005096 10.0 172.054398 25.0 177.020905 27.0 185.135101 14.0 189.093796 20.0 203.145905 13.0 215.146103 58.0 231.141205 42.0 233.156601 12.0 259.136414 274.0 262.159912 46.0 263.167694 15.0 276.139587 15.0 277.147186 999.0 290.15509 252.0 291.163086 17.0 345.283386 22.0 361.278412 20.0 389.273499 469.0 389.3461 113.0 415.325104 10.0 433.263794 961.0 433.33371 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337521 PEPMASS=1343.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 896.2013 Da; putative annotation: N/A; putative formula: C42H40O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:9543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337521 SCANS=15982 91.913498 20.0 125.024696 11.0 151.003601 98.0 152.007202 10.0 178.998306 98.0 255.029694 22.0 271.024994 27.0 300.027405 911.0 301.010406 14.0 301.035004 963.0 302.038391 109.0 369.123505 10.0 447.069 15.0 447.092896 999.0 448.096405 148.0 500.702698 11.0 712.896423 11.0 731.316101 11.0 985.551086 13.0 1136.637573 13.0 1268.42688 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337522 PEPMASS=1019.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169850-02_C24H30O12_2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, alpha-[2-(4-hydroxyphenyl)ethyl] ester, (2S,3Z,4S)- (delta mass: 510.1824 Da; putative annotation: N/A; putative formula: C19H26N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_GG3_01_8239:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337522 SCANS=15983 71.0158 11.0 89.024803 68.0 95.0494 30.0 101.022903 28.0 113.023399 101.0 119.035896 79.0 121.027702 41.0 121.064796 251.0 123.0448 56.0 131.028702 11.0 135.076797 12.0 137.022003 16.0 137.059692 117.0 139.001999 211.0 139.041702 23.0 139.076004 103.0 143.035202 12.0 145.028198 18.0 147.044693 147.0 149.020401 17.0 149.043396 20.0 161.043594 18.0 165.054001 741.0 166.057297 28.0 167.038696 11.0 167.068695 15.0 179.0672 153.0 183.064896 332.0 191.033005 168.0 209.0439 173.0 211.062393 13.0 233.081604 354.0 251.058304 10.0 259.094696 41.0 277.071808 347.0 278.073914 48.0 285.112213 193.0 286.112488 12.0 303.120392 73.0 327.125305 12.0 329.10321 84.0 330.105286 13.0 345.122314 35.0 347.113403 747.0 348.121704 65.0 371.097107 58.0 389.108612 182.0 390.111511 19.0 509.165497 999.0 510.16861 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337523 PEPMASS=518.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 210.0435 Da; putative annotation: N/A; putative formula: C5H6N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337523 SCANS=15984 57.0354 27.0 87.008904 177.0 99.009804 18.0 101.0271 45.0 111.009804 29.0 117.018204 29.0 119.037498 99.0 128.614807 31.0 129.020798 195.0 147.033707 356.0 165.037704 35.0 165.046799 23.0 170.048096 165.0 191.021896 999.0 209.032394 248.0 290.096588 193.0 308.098389 603.0 500.120789 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337524 PEPMASS=196.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-02:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337524 SCANS=15985 59.013302 21.0 62.940498 14.0 66.0345 73.0 78.958801 143.0 82.029602 16.0 89.024399 14.0 93.034698 11.0 94.0298 258.0 95.033302 16.0 96.969597 237.0 97.5765 11.0 98.973999 19.0 101.059601 12.0 107.0504 97.0 108.041702 13.0 108.0457 999.0 108.053596 17.0 109.0298 32.0 109.049004 82.0 109.0662 29.0 110.365898 11.0 111.167099 14.0 116.050903 21.0 122.061501 30.0 124.040604 164.0 125.024498 12.0 125.044197 17.0 125.061096 20.0 127.117699 12.0 129.056107 46.0 134.061295 83.0 135.045807 19.0 135.065002 14.0 135.082108 33.0 136.076904 25.0 138.032806 30.0 151.040497 29.0 151.076797 14.0 152.035507 432.0 152.895706 28.0 152.9048 272.0 152.910706 17.0 153.020004 14.0 153.039093 38.0 153.055893 201.0 153.067093 21.0 153.092606 24.0 153.905502 11.0 176.936401 19.0 195.030396 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337525 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 166.0266 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:6094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337525 SCANS=15986 52.210201 98.0 59.013 462.0 63.938202 100.0 69.460899 101.0 71.013199 234.0 72.508698 109.0 72.992996 102.0 73.480301 101.0 76.337502 106.0 76.488899 103.0 85.0289 230.0 89.023903 303.0 89.226601 121.0 99.9646 134.0 101.024101 309.0 103.055 292.0 113.0243 503.0 114.711197 113.0 119.050003 145.0 121.065697 491.0 125.0243 245.0 126.494598 140.0 132.942307 142.0 137.024307 133.0 143.035004 375.0 165.055603 386.0 168.006393 153.0 169.014099 999.0 170.017593 184.0 181.196594 120.0 183.029495 221.0 295.045593 173.0 327.072113 585.0 345.083191 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337526 PEPMASS=245.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 60.1302 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_7HRS_E_LIPID_094_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337526 SCANS=15987 87.031998 32.0 113.031303 51.0 137.069 93.0 153.095901 117.0 155.131195 46.0 160.441101 92.0 173.231003 52.0 185.064499 999.0 187.093399 43.0 188.206497 36.0 196.646805 76.0 201.130005 353.0 211.136597 59.0 218.200302 68.0 227.1698 462.0 228.228607 36.0 245.197296 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337527 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep1:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337527 SCANS=15988 55.018501 197.0 57.0341 111.0 59.013401 638.0 68.997704 165.0 69.034103 222.0 70.005501 252.0 71.013298 963.0 73.0289 999.0 80.9645 104.0 81.033997 198.0 83.013199 349.0 83.0495 106.0 85.028801 574.0 87.008102 344.0 97.028603 360.0 99.007896 154.0 99.044296 129.0 100.925102 91.0 101.023598 729.0 104.928299 123.0 109.028801 435.0 111.008003 406.0 111.044403 121.0 113.023598 326.0 123.044403 243.0 125.023598 197.0 127.039299 308.0 129.0186 815.0 132.934601 84.0 139.0392 96.0 143.034302 111.0 147.024002 75.0 151.039307 239.0 161.044693 108.0 162.8927 211.0 169.049896 161.0 171.029205 200.0 174.870697 95.0 175.112106 74.0 178.280807 87.0 191.013306 131.0 192.881302 85.0 220.987305 77.0 231.049698 88.0 245.814301 88.0 262.816986 132.0 263.0755 553.0 263.090393 86.0 263.102203 115.0 263.127686 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337528 PEPMASS=583.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 410.2169 Da; putative annotation: N/A; putative formula: C19H30N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:3542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337528 SCANS=15989 131.082901 171.0 145.087708 15.0 145.097702 95.0 170.096405 17.0 173.104294 999.0 347.21521 226.0 485.339386 19.0 521.328125 102.0 539.268188 49.0 583.317505 46.0 583.345276 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337529 PEPMASS=1091.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-penta-O-galloyl-glucose (delta mass: 152.0118 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337529 SCANS=15990 104.344299 34.0 123.008598 101.0 124.016403 46.0 125.0242 115.0 141.018799 14.0 153.019501 17.0 166.998398 128.0 168.006195 71.0 168.997696 24.0 169.014099 534.0 170.016602 18.0 173.519104 15.0 173.536697 283.0 173.557495 67.0 173.572906 18.0 177.019501 18.0 189.054901 18.0 201.849701 13.0 205.013397 19.0 205.0504 13.0 211.024796 35.0 215.033203 16.0 217.0504 32.0 233.044998 34.0 259.023987 27.0 259.922913 14.0 261.039886 26.0 277.035309 49.0 279.048706 21.0 295.046692 57.0 301.000702 24.0 313.056885 49.0 403.064606 18.0 429.046112 36.0 431.062195 90.0 447.058289 121.0 465.067596 103.0 483.190002 17.0 599.072998 52.0 601.083984 81.0 607.207092 18.0 617.078125 211.0 618.077271 23.0 635.084412 23.0 769.089294 351.0 770.09082 59.0 787.098877 76.0 939.109802 999.0 940.111572 212.0 1091.121582 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337530 PEPMASS=1011.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169840-02![2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 506.1934 Da; putative annotation: N/A; putative formula: C21H34N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3022:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337530 SCANS=15991 117.033501 28.0 119.048302 159.0 136.016403 12.0 145.028793 198.0 163.039001 372.0 177.054001 47.0 327.12381 11.0 341.138214 12.0 505.187195 999.0 506.189606 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337531 PEPMASS=1053.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 550.1616 Da; putative annotation: N/A; putative formula: C38H22N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3024:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337531 SCANS=15992 85.028503 28.0 99.003502 112.0 101.023003 140.0 102.7948 32.0 114.030296 24.0 119.031998 54.0 125.018997 79.0 130.953506 62.0 132.866104 18.0 143.0354 61.0 159.034302 178.0 161.046204 211.0 162.047897 72.0 179.055603 116.0 244.099594 53.0 291.763214 82.0 343.158203 56.0 457.459106 79.0 503.157104 999.0 504.159302 306.0 505.150787 24.0 507.964386 25.0 549.155029 441.0 550.1651 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337532 PEPMASS=634.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 473.1857 Da; putative annotation: N/A; putative formula: C16H31N3O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337532 SCANS=15993 51.412899 19.0 56.440601 20.0 58.867599 20.0 59.013599 60.0 59.386002 20.0 59.438099 20.0 64.930496 20.0 65.319199 23.0 71.013603 91.0 72.115799 26.0 73.029404 88.0 83.014 35.0 87.591599 24.0 88.040001 46.0 89.0243 125.0 92.062103 45.0 97.029404 106.0 101.0243 371.0 110.065102 25.0 113.024399 57.0 115.039803 43.0 118.096397 26.0 119.034698 54.0 137.977402 24.0 143.035004 154.0 161.045593 999.0 179.055893 417.0 215.729004 27.0 221.066696 241.0 263.076691 123.0 281.087402 66.0 327.049713 25.0 341.108612 60.0 369.530914 33.0 383.119385 342.0 383.163391 28.0 384.814514 27.0 396.26889 29.0 396.9664 31.0 425.131287 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337533 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 298.1052 Da; putative annotation: N/A; putative formula: C14H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337533 SCANS=15994 71.013802 21.0 83.050102 20.0 93.034599 67.0 97.029701 36.0 107.013901 117.0 108.021698 315.0 109.029602 40.0 113.024803 26.0 119.050301 49.0 121.029602 62.0 123.045303 46.0 125.024399 154.0 135.045502 33.0 136.016693 34.0 137.024506 103.0 145.029297 30.0 147.045502 26.0 150.032593 31.0 150.997803 23.0 151.003693 353.0 151.040298 64.0 152.011597 461.0 152.995193 21.0 161.045898 40.0 163.039902 25.0 166.027496 24.0 167.035004 999.0 173.498993 73.0 178.998795 33.0 181.050293 27.0 186.378006 21.0 191.035095 25.0 191.056595 41.0 191.072006 29.0 193.051407 20.0 202.078796 850.0 202.095795 182.0 202.100494 118.0 202.107407 66.0 207.051102 22.0 209.045807 26.0 242.058594 335.0 255.065994 24.0 257.082001 569.0 269.046906 24.0 273.077087 51.0 311.077393 318.0 397.150696 28.0 421.130005 42.0 465.119385 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337534 PEPMASS=545.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 396.2144 Da; putative annotation: N/A; putative formula: C21H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A3:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337534 SCANS=15995 59.013199 617.0 71.013199 432.0 85.029297 164.0 89.0242 999.0 99.008499 205.0 101.0242 512.0 113.024696 174.0 114.228798 110.0 119.034897 138.0 131.035004 178.0 147.873093 112.0 149.045593 244.0 176.725296 112.0 176.894104 120.0 191.056396 214.0 247.383896 109.0 318.187286 115.0 545.259521 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337535 PEPMASS=137.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 2.0154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337535 SCANS=15996 64.005997 153.0 65.0149 385.0 66.017998 466.0 92.024101 596.0 93.0336 875.0 135.018799 999.0 137.032196 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337536 PEPMASS=435.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 267.0267 Da; putative annotation: N/A; putative formula: C7H6N7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060109:scan:5351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337536 SCANS=15997 123.017097 11.0 124.999298 41.0 137.002808 72.0 149.941803 82.0 150.985901 48.0 167.088303 55.0 168.057907 450.0 169.033707 118.0 179.247894 11.0 181.082993 15.0 193.0224 12.0 195.102402 17.0 211.034805 30.0 269.028107 52.0 295.134888 30.0 313.039612 895.0 314.127991 94.0 389.097687 13.0 391.376709 19.0 417.089294 999.0 418.110413 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337537 PEPMASS=257.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ser (delta mass: 82.0039 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_3_2:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337537 SCANS=15998 74.024002 27.0 101.071404 353.0 109.041702 33.0 113.072701 102.0 145.0625 999.0 169.098007 41.0 174.992096 127.0 175.070099 253.0 178.9814 171.0 195.072495 178.0 257.083008 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337538 PEPMASS=807.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 404.2191 Da; putative annotation: N/A; putative formula: C17H33N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337538 SCANS=15999 91.151901 26.0 137.060699 616.0 146.072098 30.0 147.086899 24.0 149.0578 18.0 165.121399 31.0 175.505997 32.0 178.001099 39.0 185.135193 23.0 202.098801 17.0 203.143906 293.0 203.174194 17.0 205.123596 142.0 207.140701 156.0 207.946793 20.0 220.108795 77.0 221.155197 215.0 234.087204 61.0 247.134995 51.0 265.145691 999.0 265.701996 22.0 265.945099 24.0 266.147797 53.0 277.079987 26.0 281.940796 20.0 287.018585 30.0 294.035614 33.0 315.938995 25.0 333.933899 24.0 336.995789 16.0 357.935791 19.0 368.930908 21.0 374.980896 19.0 391.936707 24.0 403.212799 651.0 404.21051 38.0 404.994812 24.0 445.002686 22.0 455.948792 29.0 489.971313 22.0 503.962311 17.0 512.97998 15.0 523.954285 76.0 524.013977 20.0 543.964722 20.0 583.041809 22.0 601.104919 20.0 671.619202 20.0 701.034302 17.0 805.986023 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337539 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 124.0523 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_36b_NEG:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337539 SCANS=16000 53.921398 129.0 57.0336 214.0 59.012798 399.0 61.550301 119.0 67.692802 106.0 69.0336 138.0 71.012802 245.0 72.991997 369.0 73.028297 201.0 75.007698 176.0 75.9842 111.0 78.033997 121.0 79.055 119.0 80.964203 296.0 83.049103 157.0 85.028397 288.0 87.007698 276.0 87.346298 113.0 96.959198 172.0 101.023697 137.0 107.049202 149.0 109.065002 121.0 111.044403 188.0 113.023003 232.0 121.064499 147.0 123.044403 213.0 123.080299 180.0 125.060097 197.0 126.9991 127.0 149.023193 131.0 149.060303 151.0 149.096405 175.0 153.054306 121.0 162.838394 156.0 167.070602 228.0 211.097198 130.0 225.108002 153.0 225.128693 208.0 255.087204 160.0 285.052094 230.0 317.082397 999.0 317.125397 453.0 317.17749 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337540 PEPMASS=287.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETALDEHYDE (delta mass: 129.0503 Da; putative annotation: N/A; putative formula: C3H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A_rep2:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337540 SCANS=16001 51.5732 11.0 57.0345 15.0 59.0135 45.0 68.9142 11.0 71.013603 13.0 80.964996 14.0 84.045403 19.0 87.008499 21.0 89.024498 16.0 97.065598 33.0 99.0448 12.0 99.925697 16.0 108.733803 11.0 115.076103 13.0 116.9282 13.0 121.8974 40.0 127.051003 14.0 128.035202 999.0 128.041397 12.0 130.087494 838.0 154.992294 14.0 156.030106 140.0 171.150497 17.0 174.864395 21.0 174.962494 20.0 180.103806 15.0 185.009598 11.0 193.047501 11.0 197.129105 78.0 213.005005 50.0 217.011795 20.0 220.984497 25.0 223.108505 203.0 223.965897 30.0 225.123505 19.0 230.037704 91.0 230.920303 17.0 241.106995 12.0 241.119095 115.0 250.974792 17.0 266.986206 21.0 269.11319 55.0 287.109314 295.0 287.124908 104.0 287.151093 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337541 PEPMASS=669.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.0711 Da; putative annotation: N/A; putative formula: C25H12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337541 SCANS=16002 59.012501 328.0 61.9869 68.0 65.981903 209.0 71.012398 37.0 75.007301 19.0 78.957603 34.0 89.022903 178.0 91.020599 220.0 101.023003 101.0 103.002502 142.0 103.038597 115.0 113.0233 64.0 115.038696 26.0 119.033501 93.0 141.054199 26.0 152.994293 95.0 157.121796 28.0 161.0439 33.0 165.039505 157.0 179.054794 240.0 223.028397 36.0 242.175903 82.0 255.231903 67.0 279.232208 67.0 281.248108 167.0 282.252686 33.0 283.263397 999.0 284.267303 143.0 293.179413 92.0 303.232086 88.0 311.167786 29.0 325.18399 86.0 327.232086 27.0 331.264313 149.0 339.200287 114.0 340.204712 31.0 341.108398 825.0 346.630096 19.0 363.091187 84.0 371.028107 17.0 386.291809 87.0 393.22879 20.0 419.256592 25.0 445.093109 130.0 447.498505 18.0 499.361694 22.0 527.09613 25.0 669.068726 96.0 669.405396 37.0 669.454712 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337542 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 22.4494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S083:scan:10950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337542 SCANS=16003 108.043404 336.0 109.030296 57.0 123.043098 417.0 136.054001 127.0 137.020905 284.0 151.038498 695.0 175.043594 107.0 187.099106 74.0 188.002396 999.0 189.004593 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337543 PEPMASS=697.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 518.3086 Da; putative annotation: N/A; putative formula: C39H38N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:13264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337543 SCANS=16004 50.956902 116.0 51.647099 114.0 53.0322 134.0 59.0131 540.0 60.197701 111.0 60.785999 125.0 67.840797 122.0 71.013199 365.0 82.497498 122.0 89.024101 999.0 90.374901 129.0 91.912903 159.0 92.952499 134.0 101.0243 596.0 112.985802 371.0 113.0243 238.0 117.603104 134.0 119.034897 378.0 125.024399 258.0 130.376801 145.0 131.493301 155.0 133.568604 131.0 133.740997 154.0 137.038406 149.0 143.4254 154.0 161.045395 225.0 170.805206 142.0 179.056503 223.0 196.133804 134.0 202.0224 173.0 209.006195 157.0 209.707901 165.0 232.085403 131.0 234.771393 154.0 235.082596 351.0 253.217606 436.0 255.233307 376.0 257.212799 221.0 264.713593 144.0 277.217102 314.0 298.980713 142.0 397.135193 485.0 415.145813 560.0 416.150299 333.0 518.320007 148.0 526.057983 146.0 600.782288 172.0 633.674988 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337544 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 84.0373 Da; putative annotation: N/A; putative formula: C8H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S51_neg_2:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337544 SCANS=16005 59.012901 999.0 68.994904 179.0 71.012901 319.0 72.991898 216.0 73.028503 380.0 75.007797 154.0 78.056602 132.0 80.963699 284.0 81.295097 146.0 83.012901 184.0 85.028397 321.0 87.007599 422.0 87.043503 164.0 89.0233 307.0 89.995003 125.0 97.028397 174.0 99.0438 201.0 101.0233 376.0 108.393204 128.0 109.028503 288.0 111.044098 312.0 112.984299 393.0 113.023399 407.0 113.751404 139.0 121.0644 157.0 123.044899 306.0 125.023102 194.0 125.060097 199.0 126.904099 346.0 137.059402 340.0 139.039398 226.0 151.075394 206.0 153.054794 300.0 161.046204 188.0 165.055405 170.0 177.055801 138.0 201.090698 183.0 205.086594 168.0 224.270706 283.0 229.088501 153.0 241.085098 147.0 317.100586 208.0 341.10849 217.0 379.139099 485.0 425.139893 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337545 PEPMASS=373.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 152.0135 Da; putative annotation: N/A; putative formula: C6H5N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:2589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337545 SCANS=16006 51.923599 11.0 63.281399 11.0 67.823898 11.0 67.837997 11.0 68.011299 46.0 69.032898 60.0 71.048401 277.0 81.631203 10.0 96.958397 18.0 111.774902 11.0 121.028198 173.0 134.035904 272.0 147.007507 19.0 149.096207 119.0 151.005798 45.0 156.741302 12.0 165.018097 18.0 177.091202 218.0 207.593201 12.0 221.081406 999.0 223.757095 11.0 250.393005 11.0 283.063385 15.0 309.791687 13.0 320.494293 13.0 327.960388 43.0 357.013092 19.0 373.167786 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337546 PEPMASS=666.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 487.3661 Da; putative annotation: N/A; putative formula: C30H49NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F4:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337546 SCANS=16007 53.657299 158.0 55.716999 135.0 55.983799 144.0 59.013199 612.0 71.013397 510.0 81.605499 159.0 89.0242 999.0 101.0242 235.0 119.034698 279.0 138.478699 178.0 157.237305 197.0 174.392197 179.0 179.056198 401.0 190.285294 168.0 215.294098 169.0 274.030914 175.0 460.6427 186.0 473.905701 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337547 PEPMASS=196.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.9225 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240901_NEG_B1:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337547 SCANS=16008 57.034801 26.0 65.003502 20.0 68.998398 24.0 81.034798 13.0 83.014198 215.0 85.029503 12.0 96.9617 117.0 107.014397 34.0 108.964401 50.0 109.0298 110.0 111.009003 22.0 112.956902 77.0 116.928902 15.0 122.941299 11.0 124.956802 57.0 125.025002 149.0 140.951797 215.0 151.004303 319.0 152.953903 236.0 153.019897 999.0 153.0923 18.0 160.843002 85.0 161.843094 413.0 162.839905 255.0 168.946701 87.0 168.963303 20.0 179.021103 30.0 196.812195 295.0 196.944305 59.0 197.008698 48.0 197.082397 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337548 PEPMASS=443.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:6084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337548 SCANS=16009 59.012199 115.0 60.1464 107.0 61.228199 109.0 61.569401 99.0 63.405602 106.0 66.489799 93.0 71.012199 318.0 72.991501 133.0 75.007103 146.0 75.808601 106.0 85.028 240.0 87.0075 205.0 92.107697 279.0 99.007401 261.0 113.022903 498.0 116.739098 111.0 123.448097 119.0 128.464005 130.0 134.035797 631.0 151.962402 111.0 175.039001 186.0 193.049896 677.0 195.675293 117.0 249.062195 516.0 267.072388 999.0 378.580902 124.0 394.828491 159.0 410.420502 159.0 438.009186 126.0 443.119598 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337549 PEPMASS=695.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kanokoside D (delta mass: 72.0234 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:6367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337549 SCANS=16010 57.126701 14.0 57.259201 15.0 59.007999 18.0 59.012299 999.0 59.014999 10.0 59.015499 19.0 70.0606 16.0 71.012299 292.0 73.028 166.0 73.691101 15.0 75.0065 17.0 83.012199 72.0 84.806396 17.0 89.022697 97.0 92.110397 52.0 93.268501 18.0 98.992897 17.0 101.022903 310.0 101.028999 30.0 113.022903 116.0 119.033096 28.0 131.034103 23.0 131.911194 18.0 134.036194 27.0 143.0336 33.0 149.044006 39.0 161.044403 59.0 193.049805 52.0 195.063705 21.0 197.145096 18.0 205.364502 18.0 272.573212 22.0 439.055786 20.0 519.206909 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337550 PEPMASS=435.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 67.9974 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337550 SCANS=16011 137.023407 228.0 137.047897 183.0 155.033401 394.0 173.043503 999.0 193.047394 570.0 215.032593 238.0 358.075195 239.0 367.107788 782.0 389.076813 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337551 PEPMASS=307.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Acetaminobenzoic acid (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D7:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337551 SCANS=16012 51.225899 21.0 59.013599 37.0 59.463902 20.0 76.611702 20.0 92.050797 113.0 102.956802 45.0 108.607597 21.0 128.035599 30.0 134.061203 999.0 177.0672 170.0 178.050995 494.0 219.113602 112.0 221.093399 39.0 239.005203 26.0 242.392593 23.0 245.093994 35.0 263.103912 253.0 289.082886 90.0 307.016907 37.0 307.093689 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337552 PEPMASS=797.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 528.111 Da; putative annotation: N/A; putative formula: C35H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-13-Neg_01_5827:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337552 SCANS=16013 99.0084 124.0 103.002403 55.0 112.986603 91.0 113.024902 399.0 117.036201 43.0 133.014694 57.0 134.038498 35.0 150.064407 51.0 157.012604 56.0 159.067505 46.0 163.039307 81.0 175.024399 98.0 193.0327 66.0 193.051102 444.0 194.054306 79.0 217.048904 43.0 240.1017 46.0 248.9599 48.0 269.04599 442.0 269.068207 61.0 270.050293 75.0 270.317688 36.0 271.167603 34.0 278.933807 33.0 289.058685 37.0 333.045288 132.0 351.052307 47.0 358.085114 34.0 374.141388 48.0 427.070099 43.0 443.118286 49.0 482.098114 42.0 497.088806 53.0 498.097992 75.0 499.093811 33.0 499.180908 52.0 510.087189 58.0 527.103821 999.0 528.102783 91.0 529.126587 46.0 553.29187 39.0 599.215393 42.0 603.099976 68.0 604.111572 49.0 750.421875 34.0 793.542297 36.0 794.195618 41.0 794.359619 39.0 796.297913 34.0 797.153076 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337553 PEPMASS=443.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 265.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S023:scan:9938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337553 SCANS=16014 127.045303 21.0 132.042404 28.0 134.061493 116.0 135.033707 60.0 135.059906 21.0 178.050797 999.0 179.053604 235.0 180.048996 106.0 191.054901 59.0 193.032593 51.0 195.070099 34.0 197.069107 68.0 198.070404 34.0 227.995697 46.0 249.099899 53.0 249.109695 19.0 255.045395 49.0 257.0914 49.0 263.095093 40.0 263.145508 20.0 265.097198 40.0 267.112701 69.0 267.130096 89.0 268.120911 30.0 321.139404 22.0 395.06311 109.0 396.062897 36.0 428.156708 76.0 437.15741 26.0 437.17099 102.0 437.194702 26.0 438.105011 51.0 438.152313 26.0 438.184814 26.0 439.139008 115.0 440.113708 38.0 440.144806 51.0 441.04129 70.0 441.065887 179.0 441.140503 77.0 441.215515 51.0 442.058685 26.0 442.104614 224.0 442.150787 77.0 443.04541 26.0 443.122711 128.0 443.146515 26.0 443.167999 39.0 443.194397 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337554 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 28.0163 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_64:scan:5614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337554 SCANS=16015 57.200199 86.0 61.0536 88.0 61.986599 579.0 65.997398 137.0 70.953903 85.0 72.792198 175.0 82.039703 248.0 92.023499 95.0 95.023903 112.0 98.301003 113.0 101.849899 92.0 109.039001 108.0 118.990799 162.0 119.048798 179.0 120.055801 112.0 121.040298 127.0 121.0504 254.0 135.044006 658.0 136.041107 131.0 136.050201 549.0 146.033905 168.0 155.371796 113.0 162.951599 187.0 163.038101 999.0 163.062195 407.0 163.074005 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337555 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:11407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337555 SCANS=16016 51.435001 44.0 51.908001 53.0 58.8372 49.0 59.3689 58.0 62.596401 46.0 67.371201 49.0 74.177696 50.0 74.336601 62.0 83.492996 66.0 84.227798 60.0 87.545601 54.0 101.2314 52.0 101.7407 80.0 125.097198 67.0 125.778 62.0 135.759201 58.0 153.506897 58.0 171.102493 285.0 172.106293 65.0 172.876495 55.0 177.105499 71.0 180.966293 66.0 183.138397 69.0 185.2099 56.0 191.107803 279.0 201.113403 138.0 206.462204 79.0 208.960999 149.0 209.118103 145.0 212.599106 65.0 297.149414 120.0 298.247192 61.0 299.165009 999.0 326.977814 93.0 343.212402 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337556 PEPMASS=191.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 42.0089 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337556 SCANS=16017 71.0504 355.0 72.993401 36.0 80.966003 20.0 85.030098 188.0 85.320099 20.0 87.009102 178.0 87.926003 33.0 99.046204 248.0 101.025398 693.0 101.061699 111.0 102.949898 202.0 103.921204 89.0 104.309402 22.0 111.010002 617.0 111.0467 84.0 113.025803 220.0 123.946999 33.0 129.020203 24.0 129.056198 187.0 131.035294 999.0 146.9384 98.0 147.066498 27.0 150.162094 21.0 173.043701 526.0 174.048096 23.0 191.017899 32.0 191.054596 951.0 191.071899 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337557 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 158.1557 Da; putative annotation: N/A; putative formula: C7H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P57:scan:17445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337557 SCANS=16018 113.022301 999.0 143.035904 331.0 161.046005 728.0 167.859802 72.0 218.928207 548.0 341.100403 572.0 341.109192 391.0 342.101807 506.0 377.11499 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337558 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 532.1639 Da; putative annotation: N/A; putative formula: C34H31P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337558 SCANS=16019 59.013599 117.0 59.014 122.0 67.640297 81.0 71.013496 109.0 71.014099 104.0 87.0084 106.0 87.009201 95.0 89.0224 98.0 89.023201 191.0 89.024002 286.0 89.024803 276.0 89.025597 174.0 101.022003 98.0 101.023003 186.0 101.024002 271.0 101.024902 245.0 101.025902 150.0 113.0233 83.0 113.024399 100.0 143.031693 85.0 143.033295 141.0 143.034897 171.0 143.036606 124.0 161.044006 98.0 161.046005 128.0 161.047897 99.0 179.049103 117.0 179.051407 345.0 179.053696 591.0 179.056 769.0 179.058197 599.0 179.060501 349.0 179.062805 111.0 221.063797 106.0 221.066895 125.0 221.070099 90.0 341.100494 118.0 341.106506 175.0 341.112488 162.0 341.118408 101.0 383.09671 115.0 383.10379 380.0 383.110901 703.0 383.118011 999.0 383.125092 870.0 383.132294 529.0 383.139404 214.0 384.120789 84.0 485.149902 119.0 485.160004 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337559 PEPMASS=544.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gln (delta mass: 270.1224 Da; putative annotation: N/A; putative formula: C13H22N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:3512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337559 SCANS=16020 82.030197 84.0 84.046204 29.0 89.055901 14.0 99.057297 19.0 109.042297 29.0 111.057899 17.0 114.768898 17.0 126.019897 19.0 127.051903 413.0 128.035904 999.0 135.9422 16.0 144.066498 69.0 145.061493 395.0 152.995102 17.0 168.065796 27.0 181.095795 24.0 194.091904 216.0 195.075699 25.0 199.266495 16.0 212.1026 183.0 227.200195 25.0 228.205597 23.0 238.083298 299.0 241.217194 22.0 256.094086 414.0 326.604004 18.0 446.283813 17.0 446.351013 19.0 452.9664 17.0 456.209198 23.0 482.225189 84.0 500.2388 273.0 544.218628 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337560 PEPMASS=276.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 20.1669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:25_b2t2_double_KO:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337560 SCANS=16021 65.043404 153.0 128.070801 956.0 142.6427 159.0 146.342407 198.0 163.123596 156.0 196.164398 176.0 210.083496 200.0 232.134003 999.0 255.966202 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337561 PEPMASS=396.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 221.1046 Da; putative annotation: N/A; putative formula: C12H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337561 SCANS=16022 59.012402 430.0 71.012497 439.0 72.991501 158.0 75.007301 142.0 85.027702 802.0 95.012398 242.0 113.022598 734.0 121.028297 411.0 148.0755 999.0 149.014999 128.0 175.023697 171.0 176.107895 153.0 220.097 791.0 351.7789 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337562 PEPMASS=419.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 238.0693 Da; putative annotation: N/A; putative formula: C11H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337562 SCANS=16023 59.0126 852.0 61.774799 64.0 64.741203 77.0 67.017601 114.0 68.996902 546.0 69.308601 509.0 71.012604 552.0 73.028 147.0 83.012604 123.0 89.023201 303.0 93.033501 91.0 95.049103 281.0 95.390503 70.0 96.778397 164.0 99.429001 74.0 101.0233 502.0 109.064598 253.0 119.033897 184.0 131.619705 73.0 137.059692 855.0 153.054901 160.0 170.537003 69.0 181.049896 438.0 195.066299 371.0 195.082108 78.0 213.075897 142.0 239.055603 245.0 257.066711 999.0 359.099609 162.0 419.122711 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337563 PEPMASS=682.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 246.1117 Da; putative annotation: N/A; putative formula: C12H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337563 SCANS=16024 119.0532 59.0 136.990707 14.0 145.034103 43.0 171.103394 24.0 175.039001 32.0 193.052505 25.0 276.441589 20.0 290.189789 199.0 306.170593 63.0 307.170898 132.0 316.169006 699.0 323.080688 55.0 375.188904 29.0 415.152313 37.0 436.221313 999.0 437.227203 139.0 470.117188 39.0 478.233704 13.0 518.290894 41.0 518.301575 62.0 638.355713 46.0 682.317993 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337564 PEPMASS=396.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 235.1143 Da; putative annotation: N/A; putative formula: C12H17N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337564 SCANS=16025 55.0257 38.0 55.057098 48.0 56.026699 59.0 56.0312 29.0 57.037201 999.0 57.061901 39.0 57.083199 19.0 58.040901 265.0 58.837601 60.0 59.0168 699.0 60.0191 119.0 60.0247 20.0 71.016296 358.0 71.037003 54.0 72.0187 153.0 73.033302 126.0 74.032898 11.0 75.012703 44.0 82.040802 46.0 83.014801 99.0 84.019798 12.0 85.029999 230.0 86.034203 95.0 87.015198 72.0 89.025497 79.0 90.030899 36.0 95.012703 50.0 96.0168 25.0 99.014198 102.0 99.044197 440.0 100.014503 38.0 100.050598 245.0 101.025299 715.0 102.028397 318.0 103.032501 20.0 113.025101 480.0 114.025398 116.0 119.035004 98.0 125.024803 243.0 126.026802 172.0 159.027695 137.0 160.036102 130.0 160.0457 49.0 161.045898 599.0 162.049103 179.0 251.113998 385.0 252.113998 395.0 252.139603 61.0 253.122894 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337565 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tuberonic acid glucoside (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337565 SCANS=16026 59.0126 999.0 71.012604 172.0 72.007698 15.0 72.991699 23.0 73.028198 160.0 73.039497 15.0 74.023499 62.0 78.957802 23.0 83.012398 42.0 87.007599 18.0 87.055 29.0 88.0392 87.0 89.023102 77.0 96.968201 24.0 98.023399 18.0 101.023201 223.0 101.033798 19.0 113.023399 41.0 113.034401 34.0 113.070801 23.0 114.054703 14.0 116.049698 19.0 116.070602 64.0 119.033997 28.0 127.050102 24.0 129.102295 56.0 130.086304 94.0 131.045197 32.0 135.044296 17.0 140.070602 14.0 142.065399 22.0 143.118195 16.0 152.0103 20.0 153.065598 19.0 155.082001 24.0 157.097397 15.0 163.111801 71.0 169.076797 20.0 169.097305 15.0 181.061295 23.0 184.108505 60.0 187.107697 15.0 207.102203 144.0 276.838287 62.0 294.848114 53.0 312.858887 38.0 369.156891 21.0 385.209595 25.0 387.165985 64.0 429.175995 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337566 PEPMASS=389.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 54.0124 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337566 SCANS=16027 59.008499 15.0 59.014099 999.0 71.014198 204.0 73.030098 98.0 83.014198 38.0 85.0299 88.0 87.009102 18.0 89.024696 195.0 89.037201 19.0 101.025002 221.0 113.024696 119.0 119.035698 84.0 131.036407 15.0 143.035797 18.0 161.046402 77.0 179.0578 22.0 181.087906 17.0 185.120102 39.0 206.047897 19.0 209.120605 28.0 218.473495 10.0 298.791901 11.0 329.166107 31.0 347.171814 108.0 358.958801 11.0 389.195312 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337567 PEPMASS=451.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Poliothyrsoside (delta mass: 46.0414 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337567 SCANS=16028 107.014 36.0 121.029602 38.0 125.024498 37.0 136.016602 14.0 137.024506 11.0 151.003693 185.0 153.019394 52.0 163.0401 25.0 177.019394 29.0 197.060898 14.0 242.058395 335.0 243.066193 186.0 283.082489 19.0 285.076996 18.0 297.061707 122.0 405.118896 999.0 405.146515 14.0 451.161285 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337568 PEPMASS=619.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D158_NEG:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337568 SCANS=16029 54.488701 58.0 56.0751 57.0 122.060501 69.0 148.766205 68.0 148.774597 91.0 148.783295 121.0 148.8004 112.0 148.809799 93.0 169.624893 66.0 175.633194 63.0 187.445206 53.0 208.054306 60.0 213.102097 124.0 239.1185 59.0 241.134003 100.0 253.133408 110.0 283.108002 193.0 285.124115 999.0 328.330505 60.0 452.075989 61.0 583.254578 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337569 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 194.0941 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_61RZM_BESC-845-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run479:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337569 SCANS=16030 59.0131 505.0 59.489101 21.0 67.069397 20.0 71.013199 109.0 73.0289 57.0 74.025398 23.0 85.029099 108.0 89.0243 32.0 97.029297 35.0 101.0242 141.0 113.0242 44.0 115.039703 47.0 123.270401 26.0 143.035202 39.0 149.060303 129.0 153.464294 26.0 163.061005 381.0 191.943695 25.0 210.712906 31.0 263.976288 31.0 297.134003 999.0 325.080505 26.0 357.191315 50.0 357.30191 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337570 PEPMASS=528.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 105.0289 Da; putative annotation: N/A; putative formula: H3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_BLK4_ExCtrl-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run342:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337570 SCANS=16031 54.056198 10.0 81.034203 17.0 83.049896 261.0 84.0532 56.0 96.959297 11.0 109.029297 108.0 110.032303 19.0 111.044998 28.0 115.920898 60.0 116.920898 69.0 116.928001 15.0 117.928703 28.0 121.029503 738.0 122.032898 269.0 123.045303 165.0 124.048599 66.0 137.014496 18.0 137.024399 202.0 138.027802 72.0 155.035095 234.0 156.0383 75.0 164.894897 16.0 165.896393 24.0 307.032104 12.0 310.747986 11.0 318.672089 11.0 405.118286 59.0 406.122101 137.0 447.022186 13.0 499.229492 11.0 507.9151 10.0 527.894714 165.0 528.158875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337571 PEPMASS=511.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 332.1206 Da; putative annotation: N/A; putative formula: C17H22N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098375_n:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337571 SCANS=16032 51.647301 93.0 59.012402 999.0 60.5415 91.0 71.012199 253.0 83.048698 165.0 85.027802 178.0 87.007202 101.0 89.022903 258.0 96.958298 254.0 97.063904 116.0 99.043602 225.0 99.848297 95.0 101.022301 131.0 113.023003 131.0 123.043297 149.0 125.023003 138.0 127.0392 128.0 137.023804 123.0 151.037796 89.0 162.598801 109.0 167.033905 667.0 168.038193 130.0 169.013 201.0 179.055405 204.0 183.028793 142.0 184.037399 202.0 189.0914 331.0 197.0448 122.0 199.061996 96.0 211.094894 99.0 226.395203 115.0 235.170593 88.0 295.133698 538.0 311.078186 351.0 391.099487 112.0 451.127289 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337572 PEPMASS=635.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 294.2189 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337572 SCANS=16033 50.941502 26.0 54.7342 23.0 54.882 23.0 57.574699 23.0 59.012501 282.0 71.012398 419.0 72.991699 146.0 75.007599 49.0 78.547302 25.0 85.028 76.0 87.0438 157.0 87.122803 31.0 89.022903 265.0 91.7976 124.0 97.028198 60.0 101.022903 194.0 107.040604 25.0 113.022903 123.0 119.033501 131.0 119.048798 85.0 123.043701 49.0 125.023003 337.0 126.382599 29.0 127.706596 30.0 133.028305 78.0 135.043793 482.0 135.053207 49.0 136.047104 41.0 147.2715 37.0 161.0233 276.0 162.026993 30.0 163.038696 101.0 165.092102 27.0 179.033401 148.0 197.044403 97.0 223.1698 518.0 224.173904 38.0 229.987503 32.0 230.080902 37.0 235.130798 31.0 235.170395 42.0 263.056091 34.0 275.201691 81.0 285.04071 31.0 293.212006 128.0 311.222198 999.0 312.226898 82.0 353.233612 42.0 588.534973 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337573 PEPMASS=479.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 328.1524 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337573 SCANS=16034 57.033298 83.0 59.012501 256.0 60.118099 65.0 65.019302 87.0 69.033302 126.0 71.012604 335.0 77.062599 78.0 77.219902 78.0 84.990303 87.0 85.028297 154.0 89.023102 453.0 101.023399 167.0 113.023201 177.0 119.033897 226.0 127.0755 160.0 137.097107 106.0 139.111893 316.0 145.028107 129.0 147.914505 82.0 151.060303 321.0 158.349594 83.0 174.170303 84.0 179.055405 119.0 180.8806 95.0 183.101593 999.0 197.117996 189.0 225.112 133.0 295.103302 245.0 313.114014 327.0 367.447296 108.0 479.138885 88.0 479.215607 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337574 PEPMASS=375.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 182.0519 Da; putative annotation: N/A; putative formula: C16H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337574 SCANS=16035 59.013599 113.0 66.720802 19.0 67.938004 18.0 71.013901 43.0 72.988899 25.0 72.992996 999.0 73.029404 33.0 74.990799 49.0 75.008598 76.0 85.029198 58.0 89.0065 32.0 89.024803 31.0 92.060699 23.0 92.0662 22.0 101.024399 85.0 103.0037 53.0 113.024498 356.0 116.454399 24.0 128.893906 22.0 129.001801 31.0 131.035004 268.0 133.014206 108.0 175.024506 219.0 180.656097 26.0 191.002701 50.0 199.924393 23.0 205.209198 26.0 209.012695 201.0 213.125 31.0 238.084 90.0 260.064789 31.0 260.101898 47.0 278.753906 25.0 303.150787 23.0 304.090912 137.0 357.1185 29.0 375.086792 526.0 375.129913 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337575 PEPMASS=973.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 812.4199 Da; putative annotation: N/A; putative formula: C36H61N8O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337575 SCANS=16036 71.012497 219.0 72.348503 27.0 72.9916 24.0 73.028099 183.0 73.893402 25.0 83.012398 79.0 85.028 32.0 87.007103 33.0 89.023003 200.0 96.998398 41.0 97.028099 120.0 101.023102 955.0 105.119499 22.0 106.7994 24.0 113.023201 106.0 115.039001 62.0 119.033897 72.0 125.023102 44.0 134.504501 25.0 143.033798 183.0 161.044403 248.0 163.060394 178.0 169.474503 26.0 201.744598 23.0 205.071198 139.0 247.082001 145.0 274.289001 28.0 376.374695 32.0 450.221802 25.0 840.847717 28.0 889.82312 27.0 927.460022 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337576 PEPMASS=271.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 182.1682 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_PPLBlank_Neg_MS2_rep1:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337576 SCANS=16037 51.8909 49.0 57.033401 57.0 59.012798 428.0 62.863602 47.0 63.790298 55.0 64.633003 56.0 67.320801 56.0 67.341103 70.0 67.551003 71.0 71.012802 209.0 80.060402 53.0 80.063904 74.0 80.163803 55.0 82.541702 55.0 87.007797 95.0 88.779602 47.0 89.023399 999.0 97.064697 76.0 99.924896 160.0 103.079002 61.0 104.572701 66.0 115.919502 119.0 116.927498 717.0 120.045502 48.0 171.438004 53.0 183.102295 67.0 199.1698 928.0 200.173599 122.0 209.226303 135.0 209.2379 121.0 225.221893 143.0 270.207703 71.0 271.118713 163.0 271.191895 177.0 271.228394 577.0 271.599487 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337577 PEPMASS=311.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cystine (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337577 SCANS=16038 64.952797 295.0 71.991699 113.0 71.999397 45.0 74.007103 999.0 86.024498 449.0 102.0047 162.0 114.0187 157.0 117.994698 29.0 120.013 930.0 145.9944 145.0 148.007797 81.0 151.983994 412.0 191.998505 241.0 239.019608 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337578 PEPMASS=461.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 299.9907 Da; putative annotation: N/A; putative formula: C14H4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:7754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337578 SCANS=16039 59.013302 179.0 71.013397 293.0 73.029099 171.0 83.013496 85.0 85.029198 160.0 87.0084 42.0 89.024101 77.0 95.013603 57.0 99.008698 116.0 101.024399 354.0 113.024498 212.0 117.0196 117.0 123.008797 207.0 125.024498 492.0 135.045303 36.0 137.024399 56.0 141.019394 45.0 151.003494 36.0 161.045502 299.0 163.003601 264.0 165.019501 122.0 166.998398 159.0 169.014206 999.0 170.017502 76.0 173.024399 38.0 190.998703 46.0 191.035095 77.0 193.050598 38.0 203.035202 63.0 206.993393 38.0 209.009094 250.0 219.029999 43.0 229.014603 49.0 235.024506 58.0 245.009094 72.0 247.025101 74.0 249.040802 41.0 269.102905 379.0 270.106506 49.0 273.003815 61.0 275.019714 173.0 300.99881 378.0 302.002411 77.0 315.331299 36.0 353.806213 39.0 363.03479 75.0 385.030396 54.0 385.532104 60.0 415.160187 193.0 416.164215 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337579 PEPMASS=931.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.4647 Da; putative annotation: N/A; putative formula: C42H61N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-GM_n:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337579 SCANS=16040 78.958199 101.0 83.012901 115.0 87.008003 888.0 89.023499 122.0 97.028801 38.0 98.060501 46.0 100.039497 54.0 101.023499 127.0 109.028297 31.0 112.039497 49.0 113.0233 132.0 119.034103 89.0 126.055099 148.0 138.055206 85.0 142.0504 192.0 143.034195 71.0 150.055099 46.0 154.050293 284.0 168.065903 80.0 170.044998 113.0 179.056793 42.0 184.060593 58.0 215.790695 42.0 215.8125 72.0 233.897903 36.0 272.078094 39.0 283.263489 29.0 290.088013 999.0 291.090515 68.0 305.00589 30.0 305.047791 30.0 308.299011 36.0 345.306091 34.0 377.193787 62.0 377.245911 796.0 395.2565 95.0 581.182495 74.0 730.40863 36.0 860.157776 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337580 PEPMASS=387.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 224.0893 Da; putative annotation: N/A; putative formula: C8H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337580 SCANS=16041 58.838402 11.0 59.014099 977.0 71.012802 12.0 73.029404 18.0 80.966698 32.0 85.027496 30.0 89.0242 157.0 101.025703 49.0 103.039101 305.0 119.034203 94.0 127.0383 42.0 131.069305 59.0 133.047699 11.0 145.050598 17.0 163.007004 12.0 163.059998 999.0 165.055695 96.0 167.046097 12.0 169.048599 12.0 176.016403 31.0 179.084198 12.0 179.121399 44.0 181.047897 31.0 185.042694 19.0 187.051697 67.0 199.059494 89.0 221.076004 28.0 223.081207 216.0 223.106293 14.0 229.036194 14.0 233.105194 25.0 283.18219 24.0 387.084015 28.0 387.200104 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337581 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 463.9545 Da; putative annotation: N/A; putative formula: C20H16OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337581 SCANS=16042 59.013699 100.0 71.013298 358.0 73.028603 137.0 75.007004 50.0 83.013901 74.0 85.0289 320.0 87.008797 82.0 89.023903 582.0 93.032097 44.0 96.959396 43.0 99.008003 106.0 101.0242 815.0 103.003197 72.0 109.028702 59.0 111.008698 60.0 113.0242 312.0 119.034798 130.0 121.0289 243.0 125.024101 156.0 129.018097 68.0 131.035294 86.0 135.042694 43.0 137.023697 62.0 149.044907 68.0 151.004196 110.0 151.0401 54.0 159.030197 64.0 161.020706 62.0 161.044495 256.0 163.041504 64.0 167.034607 72.0 173.046799 72.0 179.034805 42.0 191.056 999.0 192.0578 48.0 249.061005 41.0 249.134705 192.0 255.029602 117.0 271.025909 258.0 285.039886 63.0 289.071686 46.0 299.076904 61.0 300.028992 809.0 301.037201 365.0 337.092102 64.0 365.18161 53.0 371.097992 42.0 387.200989 77.0 609.150208 289.0 610.153076 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337582 PEPMASS=1217.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 714.2607 Da; putative annotation: N/A; putative formula: C41H39N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337582 SCANS=16043 87.009003 48.0 89.025002 33.0 99.0457 197.0 101.025803 73.0 113.024399 106.0 113.060204 40.0 119.036003 33.0 125.025101 17.0 141.017899 11.0 141.056107 86.0 143.033493 90.0 149.045105 16.0 161.044907 175.0 179.057098 143.0 189.075897 24.0 201.078201 16.0 203.054703 153.0 204.060699 11.0 221.065201 128.0 261.098602 66.0 263.077087 31.0 281.089691 12.0 303.108612 75.0 304.110413 14.0 305.086212 14.0 323.099091 85.0 341.109406 38.0 363.127808 15.0 423.153992 11.0 485.151093 781.0 486.153412 84.0 503.163788 189.0 504.157013 20.0 585.205017 999.0 586.209778 141.0 587.218628 26.0 629.17572 16.0 631.215881 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337583 PEPMASS=1578.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 811.6098 Da; putative annotation: N/A; putative formula: C46H86NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337583 SCANS=16044 140.0121 37.0 196.038193 35.0 205.195999 11.0 255.233093 16.0 259.243195 63.0 281.248993 30.0 283.264587 434.0 284.268311 17.0 300.963104 15.0 303.233612 585.0 304.236511 26.0 480.310608 36.0 716.519897 22.0 766.540222 999.0 767.543274 94.0 1578.154785 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337584 PEPMASS=1552.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 785.5937 Da; putative annotation: N/A; putative formula: C44H84NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337584 SCANS=16045 140.0121 38.0 196.0383 32.0 205.195999 13.0 259.243195 59.0 283.264709 438.0 284.268402 23.0 303.233704 568.0 304.237 26.0 480.310211 43.0 766.540588 999.0 767.543518 111.0 791.542114 12.0 792.551025 19.0 1552.134644 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337585 PEPMASS=954.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 743.5847 Da; putative annotation: N/A; putative formula: C49H77NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_13:scan:20184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337585 SCANS=16046 193.063599 496.0 708.00238 73.0 777.538513 401.0 908.629883 314.0 908.634705 423.0 908.644287 160.0 908.644287 314.0 908.644287 408.0 908.649109 489.0 908.649109 751.0 908.65387 481.0 908.658691 343.0 909.597778 467.0 909.645691 241.0 909.655273 416.0 910.211304 168.0 910.657227 999.0 910.74353 168.0 910.848999 284.0 954.973511 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337586 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337586 SCANS=16047 55.018501 43.0 57.033798 80.0 59.0131 349.0 60.9925 43.0 65.998001 40.0 68.013702 48.0 70.028999 44.0 71.013199 354.0 72.9925 199.0 73.028999 118.0 75.008301 257.0 78.394302 81.0 78.398003 78.0 80.531799 54.0 85.029099 252.0 87.0084 472.0 88.987701 472.0 89.023903 123.0 93.0093 48.0 97.0289 48.0 99.008499 66.0 100.988503 41.0 101.0243 273.0 103.003502 151.0 105.048103 42.0 111.614098 47.0 112.0037 67.0 113.0243 202.0 127.221497 43.0 129.019501 217.0 133.014404 140.0 141.593094 41.0 161.0457 86.0 181.072006 45.0 207.050797 89.0 251.076599 103.0 297.082886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337587 PEPMASS=205.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.9113 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolLyoph:scan:3604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337587 SCANS=16048 147.032501 21.0 160.040298 115.0 162.055893 999.0 188.035202 87.0 206.0457 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337588 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribose (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:5221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337588 SCANS=16049 51.560101 39.0 57.4631 35.0 59.013401 781.0 71.013603 488.0 78.9589 967.0 78.963898 67.0 80.963203 623.0 81.034599 50.0 83.013901 165.0 85.029404 457.0 89.024399 626.0 90.233299 44.0 97.029404 95.0 101.024597 180.0 131.034698 242.0 136.099304 335.0 158.925598 46.0 160.929398 332.0 161.045593 716.0 178.815796 318.0 178.940308 424.0 179.035797 130.0 179.056 999.0 179.074097 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337589 PEPMASS=522.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 361.1012 Da; putative annotation: N/A; putative formula: C17H20N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337589 SCANS=16050 71.012398 600.0 72.007698 68.0 73.028 363.0 78.957703 61.0 81.0336 50.0 83.012703 100.0 85.028198 87.0 87.0075 65.0 89.023003 594.0 95.012703 53.0 97.027802 226.0 98.023399 999.0 98.029503 69.0 99.018997 475.0 99.027 118.0 100.022202 77.0 101.023102 956.0 101.029198 59.0 112.0392 65.0 113.0233 282.0 113.034599 158.0 115.038902 47.0 119.033897 239.0 119.048897 604.0 120.052002 238.0 124.040298 48.0 128.0345 142.0 131.0336 65.0 140.070297 62.0 143.034103 114.0 145.013306 120.0 151.050598 71.0 161.044495 654.0 161.056503 55.0 179.055099 447.0 183.076904 55.0 219.077698 143.0 220.0811 90.0 221.065994 654.0 222.088806 63.0 240.098099 132.0 241.102997 50.0 263.078491 110.0 281.088898 47.0 318.109589 63.0 319.113586 103.0 393.1539 46.0 486.171295 127.0 504.184387 305.0 522.192627 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337590 PEPMASS=852.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 673.6369 Da; putative annotation: N/A; putative formula: C44H83NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337590 SCANS=16051 71.012497 170.0 87.0075 19.0 89.023201 472.0 101.0233 274.0 113.023399 122.0 119.033997 241.0 131.034103 40.0 143.034302 70.0 149.044998 32.0 161.0448 84.0 179.055496 209.0 409.366486 28.0 434.399597 11.0 672.629272 369.0 690.640015 53.0 814.674622 15.0 834.664124 18.0 852.69281 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337591 PEPMASS=547.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 368.1833 Da; putative annotation: N/A; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097033_n:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337591 SCANS=16052 57.172001 87.0 59.012402 896.0 62.158798 85.0 71.012299 534.0 85.027901 165.0 89.023003 922.0 91.903801 148.0 101.023003 701.0 113.023102 999.0 119.033897 361.0 143.034302 165.0 146.266403 102.0 161.044205 209.0 165.266693 111.0 167.009705 146.0 176.314697 113.0 179.055496 229.0 200.376602 112.0 205.122803 177.0 221.066101 201.0 233.106598 118.0 269.018311 465.0 547.241577 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337592 PEPMASS=433.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 (delta mass: 217.1131 Da; putative annotation: N/A; putative formula: C12H16N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_2:scan:4547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337592 SCANS=16053 131.081406 155.0 156.076996 17.0 173.1035 999.0 174.107101 25.0 216.109695 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337593 PEPMASS=831.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 652.3464 Da; putative annotation: N/A; putative formula: C27H52N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:13052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337593 SCANS=16054 55.073898 283.0 59.0131 733.0 71.013199 884.0 76.710999 307.0 77.896698 286.0 85.015297 318.0 87.138802 322.0 89.024002 999.0 100.569702 327.0 101.024101 623.0 112.985397 691.0 113.024399 515.0 132.299805 312.0 134.172806 358.0 176.5401 367.0 179.055801 443.0 215.118195 365.0 266.498596 441.0 323.021912 348.0 332.687805 370.0 395.051086 369.0 507.804413 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337594 PEPMASS=977.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Acetylsalicortin (delta mass: 512.1311 Da; putative annotation: N/A; putative formula: C18H28N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_GE2_01_8327:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337594 SCANS=16055 83.050903 100.0 93.036201 11.0 107.050598 11.0 109.030602 116.0 111.044098 377.0 113.022797 16.0 121.028397 90.0 123.0448 638.0 127.0411 37.0 137.023697 326.0 138.022995 13.0 143.0336 20.0 151.035202 22.0 155.0345 752.0 156.0383 20.0 161.050201 18.0 165.057693 12.0 173.044998 11.0 179.031006 14.0 203.057404 75.0 204.061401 15.0 205.088104 33.0 213.059601 48.0 214.061905 10.0 267.089386 12.0 281.070312 13.0 299.079895 27.0 317.087585 16.0 327.105194 32.0 359.096497 75.0 405.118713 159.0 423.134888 120.0 465.139801 999.0 466.139587 150.0 507.154999 10.0 559.191528 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337595 PEPMASS=753.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 592.2217 Da; putative annotation: N/A; putative formula: C28H32N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337595 SCANS=16056 55.017502 71.0 58.0047 43.0 59.0126 224.0 68.996902 85.0 69.033203 72.0 71.012497 593.0 73.028198 415.0 81.033302 40.0 83.012497 421.0 85.028099 138.0 85.999702 95.0 87.007698 61.0 89.023201 49.0 95.012497 95.0 97.028198 319.0 99.007599 252.0 101.023102 661.0 109.028297 40.0 113.023201 288.0 113.994598 29.0 115.038803 207.0 119.0336 48.0 125.0233 252.0 127.039497 26.0 143.033905 183.0 161.044601 999.0 175.060303 119.0 193.071198 77.0 235.082108 344.0 277.092712 65.0 291.10849 250.0 351.125702 35.0 354.644714 29.0 369.139496 60.0 411.149902 60.0 453.158813 67.0 459.113708 31.0 467.175812 51.0 527.198303 43.0 531.188171 31.0 537.252808 32.0 545.208374 208.0 587.214111 53.0 615.211975 30.0 629.231384 272.0 647.242126 276.0 648.054321 29.0 675.231384 33.0 707.261475 532.0 753.269226 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337596 PEPMASS=442.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE 5'-MONOPHOSPHATE (delta mass: 79.9669 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337596 SCANS=16057 68.334 16.0 70.173599 17.0 75.808502 16.0 75.809097 17.0 78.956703 84.0 78.957397 322.0 78.958 656.0 78.958702 999.0 78.959396 957.0 78.959999 606.0 78.960701 280.0 78.961403 82.0 78.961998 32.0 78.9627 29.0 78.963402 21.0 88.2705 17.0 93.944397 17.0 130.139008 17.0 133.012894 18.0 133.014404 26.0 133.015793 28.0 133.017303 20.0 150.0401 27.0 150.041901 32.0 150.043594 27.0 158.9216 37.0 158.923492 68.0 158.9254 95.0 158.927307 80.0 158.929199 46.0 158.931107 17.0 185.357407 19.0 185.359802 20.0 185.362106 16.0 213.480194 17.0 213.4832 20.0 213.486099 19.0 280.44989 16.0 280.454407 18.0 344.034302 30.0 344.040314 39.0 344.046387 34.0 344.052399 21.0 349.955597 19.0 349.961792 25.0 349.967987 25.0 349.974213 18.0 397.459015 17.0 397.466492 20.0 397.473999 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337597 PEPMASS=413.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Acetyl-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)hexopyranose (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_BG5_01_3283:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337597 SCANS=16058 79.0159 118.0 145.026794 409.0 163.038803 323.0 187.039902 326.0 201.052002 298.0 229.056396 999.0 289.093994 291.0 367.099701 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337598 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 266.1883 Da; putative annotation: N/A; putative formula: C16H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337598 SCANS=16059 51.026699 51.0 53.543499 24.0 59.013401 101.0 64.749298 23.0 71.013603 124.0 72.992897 66.0 73.743896 24.0 75.008698 154.0 77.2994 24.0 85.029404 189.0 87.0084 99.0 89.0242 51.0 92.061699 35.0 95.013702 28.0 99.008598 60.0 101.0243 41.0 103.003304 77.0 109.065399 30.0 112.097298 25.0 113.017197 39.0 113.024399 501.0 115.002998 25.0 117.0187 28.0 123.100197 26.0 131.035004 31.0 152.995499 81.0 153.814194 24.0 157.013794 72.0 172.020798 26.0 175.024796 168.0 193.035904 145.0 217.604599 27.0 255.2332 621.0 265.180511 48.0 283.058807 50.0 283.191315 255.0 391.226715 192.0 438.803802 32.0 441.212708 38.0 459.222809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337599 PEPMASS=249.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337599 SCANS=16060 106.046204 70.0 107.046997 70.0 117.036797 110.0 119.052299 552.0 133.030701 157.0 134.037094 861.0 135.045197 999.0 135.054703 99.0 163.040894 931.0 181.0495 910.0 203.035507 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337600 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 346.1623 Da; putative annotation: N/A; putative formula: C16H26O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337600 SCANS=16061 59.012798 131.0 71.012703 97.0 73.028503 286.0 81.0336 16.0 83.012802 74.0 85.028397 33.0 87.007599 12.0 89.0233 53.0 95.012703 11.0 97.028397 177.0 99.043999 13.0 101.0233 999.0 103.039001 57.0 113.023201 62.0 115.039001 92.0 119.033798 29.0 125.0233 21.0 131.033798 42.0 143.033905 199.0 145.049698 21.0 161.044495 427.0 163.060196 192.0 205.070801 114.0 247.081604 169.0 265.092987 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337601 PEPMASS=328.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 27.9854 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337601 SCANS=16062 54.7411 26.0 56.555801 25.0 56.6171 25.0 59.0135 29.0 67.554604 33.0 81.851501 34.0 87.008301 69.0 92.282997 32.0 96.9599 651.0 111.788902 39.0 113.232803 34.0 138.970398 211.0 180.9814 285.0 184.060898 49.0 226.986694 334.0 282.028992 605.0 328.034302 999.0 328.115601 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337602 PEPMASS=383.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305125 Yohimbic Acid (delta mass: 44.018 Da; putative annotation: N/A; putative formula: C2H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_25:scan:4245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337602 SCANS=16063 116.916603 86.0 321.181396 153.0 339.171387 999.0 340.181885 17.0 365.124786 356.0 383.183594 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337603 PEPMASS=431.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 238.139 Da; putative annotation: N/A; putative formula: C14H22OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:2211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337603 SCANS=16064 105.588501 15.0 113.0242 68.0 113.972298 15.0 114.510399 15.0 114.912697 16.0 119.581596 18.0 124.064102 16.0 129.166702 13.0 131.034607 45.0 131.459305 21.0 131.494598 34.0 131.500595 48.0 131.505997 55.0 131.515594 30.0 131.521301 33.0 131.528198 34.0 131.533997 43.0 131.539902 24.0 131.545303 19.0 131.5504 18.0 131.557999 21.0 131.568604 15.0 131.610992 25.0 138.468002 14.0 142.855606 19.0 143.639099 17.0 151.0784 15.0 175.024307 106.0 193.034805 999.0 193.785095 13.0 195.3806 17.0 198.653595 21.0 205.647003 14.0 235.827499 14.0 255.065506 576.0 258.282288 15.0 273.728699 14.0 281.118591 13.0 308.399811 17.0 340.468414 15.0 383.169586 187.0 387.200714 60.0 387.282898 17.0 390.523285 17.0 420.713196 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337604 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337604 SCANS=16065 70.129799 22.0 83.050697 25.0 112.986504 72.0 136.137207 19.0 159.082199 30.0 161.098007 38.0 165.094696 22.0 190.064804 46.0 205.068497 19.0 205.087708 999.0 219.845795 36.0 220.848007 37.0 245.067703 28.0 249.077698 594.0 253.047897 23.0 271.059296 46.0 273.062592 90.0 287.0802 35.0 291.074005 82.0 301.900696 21.0 317.140991 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337605 PEPMASS=474.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Buxifoliadine A (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:5127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337605 SCANS=16066 322.10791 202.0 348.123596 24.0 360.1604 21.0 376.155212 773.0 391.178986 244.0 406.202209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337606 PEPMASS=467.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.0136 Da; putative annotation: N/A; putative formula: C13H2N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337606 SCANS=16067 50.387501 16.0 52.699902 19.0 53.907501 15.0 56.903 19.0 59.012299 102.0 71.012299 256.0 73.027901 87.0 85.028 139.0 87.007202 75.0 89.022903 54.0 95.012802 26.0 99.007401 50.0 101.023003 229.0 103.002701 31.0 113.022797 220.0 115.002403 24.0 131.033997 30.0 134.366302 21.0 135.156601 22.0 149.415802 20.0 153.017807 54.0 159.0289 134.0 161.044098 210.0 169.9655 22.0 210.3647 22.0 252.040802 31.0 267.030701 122.0 267.066101 237.0 268.037415 558.0 269.04541 999.0 289.16571 368.0 293.043793 32.0 323.016693 96.0 381.656097 23.0 421.208099 169.0 467.059509 473.0 467.191315 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337607 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 231.0995 Da; putative annotation: N/A; putative formula: C12H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337607 SCANS=16068 55.6068 12.0 57.034599 25.0 61.464298 12.0 65.461197 11.0 73.029503 31.0 126.9048 10.0 151.7677 13.0 152.667404 15.0 202.069107 13.0 202.078796 999.0 203.082199 143.0 224.444504 11.0 271.858307 12.0 295.170288 12.0 313.144592 14.0 313.181213 30.0 315.004395 11.0 315.196106 12.0 345.207489 17.0 345.402008 12.0 357.171387 33.0 357.208008 25.0 365.194397 13.0 371.223907 13.0 389.197693 79.0 389.230286 28.0 391.779205 12.0 401.159698 32.0 401.194794 20.0 433.148804 62.0 433.186493 304.0 433.223389 298.0 433.258606 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337608 PEPMASS=323.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 40.0 eV (delta mass: 128.0086 Da; putative annotation: N/A; putative formula: C9H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337608 SCANS=16069 57.032902 28.0 59.012402 289.0 61.983898 31.0 61.9869 307.0 68.994301 155.0 69.041603 28.0 71.012497 160.0 72.9916 71.0 73.027901 33.0 75.007301 283.0 83.012398 40.0 85.027802 103.0 87.007401 152.0 89.023102 165.0 93.033203 191.0 96.958603 34.0 99.007103 56.0 101.022797 47.0 105.017601 60.0 111.043602 49.0 112.984398 257.0 113.022598 32.0 119.945702 187.0 119.953201 31.0 122.023201 65.0 129.018097 139.0 129.974899 27.0 135.028 64.0 141.893997 28.0 158.933395 31.0 165.039902 219.0 173.044693 301.0 174.046799 29.0 186.928207 458.0 191.055496 146.0 191.070602 30.0 191.945999 55.0 192.058502 47.0 195.032501 43.0 195.050201 575.0 196.053101 47.0 221.773605 31.0 254.917099 233.0 254.978897 32.0 275.006592 95.0 276.012909 93.0 277.0112 41.0 305.973907 46.0 323.059692 102.0 323.097412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337609 PEPMASS=661.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 482.2875 Da; putative annotation: N/A; putative formula: C26H42O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:11656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337609 SCANS=16070 50.5238 107.0 59.013199 598.0 60.353401 106.0 66.468803 113.0 70.227097 109.0 71.013298 632.0 73.0289 218.0 83.049797 141.0 84.829597 114.0 85.0289 121.0 89.024002 999.0 101.024101 566.0 108.388901 136.0 111.509399 116.0 112.985603 574.0 113.0243 376.0 128.251495 135.0 131.035004 536.0 149.045502 447.0 161.0457 241.0 169.014496 136.0 170.832504 133.0 171.198395 122.0 174.956207 248.0 191.056305 407.0 252.947006 136.0 329.233795 277.0 330.236389 356.0 361.376404 145.0 366.10611 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337610 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 166.099 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337610 SCANS=16071 59.0112 16.0 59.013901 201.0 65.186798 11.0 68.995903 21.0 69.162697 13.0 71.013901 158.0 72.993103 17.0 73.029404 26.0 75.008797 999.0 85.029503 28.0 85.066299 14.0 88.572601 13.0 89.0243 35.0 90.557602 14.0 99.008698 17.0 101.0243 44.0 117.018898 15.0 121.102402 66.0 146.443695 13.0 157.909103 19.0 160.236404 19.0 183.102707 226.0 197.119904 27.0 215.387604 15.0 219.051102 82.0 224.939804 16.0 225.1129 44.0 237.042892 11.0 237.061798 470.0 251.4823 15.0 274.036499 15.0 297.55249 15.0 385.150787 31.0 403.161499 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337611 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 168.1145 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337611 SCANS=16072 55.191502 35.0 59.013802 462.0 70.625801 36.0 71.013802 215.0 73.029404 94.0 75.008797 999.0 78.959099 79.0 81.495399 38.0 82.443901 49.0 82.448898 57.0 83.014 52.0 85.029503 71.0 89.0242 40.0 91.459 197.0 92.399498 50.0 100.072601 42.0 101.024002 86.0 116.389397 45.0 129.020599 50.0 140.848694 45.0 145.626694 47.0 147.677307 47.0 165.009399 46.0 217.072403 47.0 219.050903 120.0 237.061996 418.0 279.072998 200.0 303.009888 65.0 348.784912 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337612 PEPMASS=252.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 115.9747 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ142_neg_1:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337612 SCANS=16073 52.251202 12.0 57.033501 19.0 59.013 40.0 65.038597 46.0 67.017899 23.0 73.028397 19.0 91.018204 63.0 91.054398 12.0 93.0336 126.0 109.028503 287.0 109.065002 17.0 119.013 53.0 121.028702 25.0 121.064903 36.0 123.044601 14.0 123.080803 14.0 125.059998 13.0 126.904297 17.0 134.996094 12.0 135.007797 220.0 135.018997 14.0 137.023499 999.0 137.096298 23.0 149.096497 21.0 153.018494 129.0 163.003006 947.0 163.0383 22.0 165.0186 881.0 165.054398 22.0 165.090897 43.0 165.127502 39.0 181.013199 39.0 181.123398 12.0 190.998596 50.0 191.071503 14.0 191.106598 45.0 206.993301 70.0 209.008896 919.0 209.045395 22.0 209.082108 40.0 209.117798 115.0 209.153198 14.0 220.806107 19.0 220.831299 14.0 234.988998 12.0 235.097504 12.0 252.996597 34.0 253.073303 45.0 253.108597 174.0 253.144196 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337613 PEPMASS=376.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 35.2611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337613 SCANS=16074 59.012501 378.0 60.0158 43.0 61.9869 94.0 71.012398 14.0 84.989098 70.0 89.022797 77.0 101.023003 12.0 113.022797 12.0 114.054901 78.0 119.033501 34.0 143.034103 10.0 161.044907 17.0 179.055801 173.0 197.021103 37.0 215.0327 193.0 255.232193 259.0 268.235992 15.0 280.237396 31.0 281.247986 12.0 282.252899 74.0 283.263 27.0 284.267303 108.0 294.181885 37.0 316.205292 10.0 340.238586 51.0 340.2854 70.0 341.108307 999.0 376.182312 13.0 376.223785 15.0 376.249603 91.0 376.289612 54.0 376.327606 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337614 PEPMASS=299.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 134.0448 Da; putative annotation: N/A; putative formula: C3H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337614 SCANS=16075 89.023201 52.0 128.037201 104.0 129.037994 42.0 135.044693 999.0 142.980499 22.0 147.042404 279.0 164.051498 165.0 165.054703 283.0 197.134995 129.0 236.093307 28.0 255.170807 147.0 299.112793 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337615 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C4H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep1:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337615 SCANS=16076 59.013599 401.0 61.9883 195.0 68.998398 127.0 69.0345 133.0 71.013901 999.0 72.538696 123.0 72.993202 117.0 73.029602 621.0 80.965302 264.0 81.034698 172.0 83.014 398.0 83.050499 107.0 85.029602 527.0 87.008904 324.0 95.013901 93.0 97.029701 286.0 99.008904 221.0 99.045403 210.0 100.040901 104.0 101.024597 893.0 109.029602 313.0 111.008904 632.0 111.045303 182.0 113.024597 381.0 123.045403 253.0 125.024399 186.0 127.040199 348.0 129.019608 993.0 139.040298 135.0 141.020004 121.0 143.035294 239.0 151.040207 245.0 153.019501 105.0 157.050705 139.0 161.046204 148.0 169.050903 201.0 171.030396 214.0 175.124802 100.0 191.034805 163.0 218.103699 331.0 219.026901 181.0 219.078598 122.0 219.108994 326.0 231.051605 187.0 234.098999 141.0 234.916504 117.0 263.02121 519.0 263.056885 275.0 263.077606 669.0 263.109009 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337616 PEPMASS=545.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 204.0878 Da; putative annotation: N/A; putative formula: C7H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337616 SCANS=16077 71.014503 79.0 89.024101 324.0 89.472099 43.0 112.986603 92.0 116.051201 296.0 119.463097 112.0 120.035301 82.0 128.0327 65.0 142.067398 90.0 143.045593 55.0 156.164093 41.0 179.055801 314.0 179.075195 69.0 225.059296 69.0 301.078186 82.0 341.009888 49.0 341.109406 999.0 341.623993 47.0 342.11731 159.0 346.483185 41.0 409.117096 75.0 410.052887 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337617 PEPMASS=679.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 218.1166 Da; putative annotation: N/A; putative formula: C11H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337617 SCANS=16078 52.8507 32.0 54.048801 32.0 54.726501 31.0 55.276001 28.0 56.174198 30.0 56.382702 35.0 57.432301 34.0 58.973801 29.0 59.013302 37.0 61.664101 29.0 61.941502 32.0 65.542198 31.0 70.555199 29.0 71.013298 39.0 75.894897 35.0 76.158096 32.0 76.701401 32.0 80.090599 31.0 81.010696 33.0 81.508003 35.0 83.049797 449.0 121.029602 258.0 125.024399 56.0 131.130096 34.0 144.508301 37.0 147.045197 59.0 169.014404 45.0 189.092102 964.0 190.095306 125.0 193.9104 41.0 205.087204 147.0 206.691803 36.0 217.108307 276.0 218.110992 39.0 249.348404 34.0 267.940491 44.0 311.128815 999.0 311.147003 54.0 311.327606 38.0 312.132294 217.0 415.751495 46.0 461.180511 45.0 516.549927 50.0 549.657288 46.0 550.385498 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337618 PEPMASS=281.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 100.9082 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337618 SCANS=16079 51.8335 59.0 57.033401 64.0 59.012501 569.0 59.7033 61.0 64.639 69.0 71.012497 495.0 73.028099 130.0 85.028099 510.0 89.023102 423.0 97.027802 104.0 101.0233 301.0 115.038696 158.0 124.194801 69.0 131.034302 86.0 163.060593 817.0 168.838196 77.0 176.935898 90.0 178.803696 73.0 237.994003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337619 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 142.0186 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337619 SCANS=16080 59.013802 289.0 61.553501 18.0 63.816101 21.0 68.586304 22.0 71.013802 147.0 76.754898 21.0 77.104599 20.0 85.029404 31.0 86.830399 22.0 89.024399 187.0 95.0504 56.0 96.960098 40.0 97.065903 310.0 101.024399 84.0 113.024498 106.0 115.0765 75.0 119.035103 125.0 119.050499 36.0 138.055801 33.0 143.035095 55.0 143.415894 24.0 155.977798 21.0 159.066299 648.0 161.045395 74.0 173.498703 167.0 179.056198 344.0 183.066498 41.0 190.951202 27.0 201.077499 33.0 202.078796 999.0 202.0896 12.0 202.095901 254.0 202.100494 141.0 211.852203 22.0 220.645294 24.0 245.093399 100.0 261.097595 59.0 275.114197 60.0 285.098206 180.0 287.890411 20.0 321.065002 64.0 321.119202 27.0 321.155304 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337620 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 190.0632 Da; putative annotation: N/A; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337620 SCANS=16081 52.0056 235.0 57.033798 469.0 59.012798 999.0 69.033997 236.0 71.013298 429.0 72.991798 921.0 73.028397 393.0 75.007599 362.0 85.027802 294.0 87.007401 673.0 87.0439 277.0 91.707497 224.0 95.048401 253.0 96.959396 324.0 99.008499 314.0 101.0233 252.0 107.906303 255.0 111.007797 298.0 113.023697 307.0 115.0383 224.0 116.927299 439.0 121.065002 264.0 123.041496 305.0 125.058899 327.0 137.058899 296.0 149.059601 234.0 151.076706 217.0 163.074295 253.0 167.072296 251.0 175.0746 258.0 179.109695 287.0 189.090195 378.0 189.125397 450.0 191.107407 264.0 205.085098 308.0 205.124496 248.0 219.056198 211.0 233.117203 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337621 PEPMASS=359.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.03 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337621 SCANS=16082 55.8176 104.0 55.851601 114.0 56.705002 122.0 59.012199 215.0 61.9869 132.0 62.366798 111.0 69.227798 121.0 70.403 110.0 71.012398 510.0 73.027901 168.0 75.007103 220.0 85.027901 161.0 87.007202 347.0 89.022697 441.0 97.028099 284.0 99.007202 449.0 101.022797 584.0 113.023201 620.0 125.022903 220.0 136.870499 130.0 137.194595 131.0 141.018097 287.0 143.033798 490.0 143.044403 194.0 156.998398 219.0 158.977402 177.0 159.028305 134.0 159.978699 129.0 161.044495 388.0 170.7771 127.0 173.043594 135.0 179.055603 308.0 184.366394 126.0 185.045898 141.0 216.968796 318.0 238.989899 169.0 245.067795 977.0 291.040985 153.0 305.089111 221.0 323.098785 999.0 359.073914 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337622 PEPMASS=259.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 57.0426 Da; putative annotation: N/A; putative formula: H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337622 SCANS=16083 102.948799 51.0 106.222099 11.0 128.0354 87.0 130.087494 49.0 132.0354 11.0 142.272705 11.0 143.374802 11.0 146.938705 119.0 147.275101 14.0 152.281296 14.0 152.295502 13.0 157.605896 11.0 190.929092 51.0 202.069199 12.0 202.078796 999.0 203.082306 161.0 223.634094 11.0 251.436203 11.0 252.068604 11.0 259.117004 20.0 259.132202 16.0 259.153503 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337623 PEPMASS=379.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 227.0198 Da; putative annotation: N/A; putative formula: C5H10NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337623 SCANS=16084 71.012901 77.0 71.013199 126.0 71.013496 129.0 71.013802 80.0 72.992401 53.0 72.992699 60.0 72.992996 48.0 75.008003 69.0 75.008301 78.0 75.008598 62.0 82.953003 85.0 82.9534 151.0 82.953697 195.0 82.954102 145.0 82.954399 79.0 85.028297 51.0 85.028603 103.0 85.028999 152.0 85.029404 134.0 85.0298 79.0 93.0336 103.0 93.033997 179.0 93.034401 234.0 93.034798 182.0 93.035301 104.0 96.959801 48.0 108.0215 49.0 132.044296 66.0 132.045105 114.0 132.045807 129.0 132.046494 88.0 134.058807 100.0 134.059494 339.0 134.060303 668.0 134.061005 999.0 134.061707 935.0 134.0625 581.0 134.063202 253.0 134.063904 61.0 135.063095 53.0 135.063904 100.0 135.064606 136.0 135.065399 109.0 178.048492 79.0 178.049606 154.0 178.050705 222.0 178.051895 191.0 178.052994 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337624 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B12:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337624 SCANS=16085 57.034302 204.0 59.013599 934.0 68.998497 127.0 69.0345 294.0 71.013702 999.0 71.208 209.0 73.029602 302.0 80.965103 170.0 81.034599 145.0 83.0504 116.0 85.029404 151.0 87.009201 159.0 89.0243 162.0 97.029404 211.0 97.0662 133.0 109.065804 214.0 111.044998 187.0 113.024498 132.0 113.122398 123.0 123.081299 141.0 137.060593 157.0 141.092194 154.0 145.061905 728.0 148.769104 123.0 149.060104 210.0 151.076401 212.0 169.087494 513.0 203.084198 127.0 207.105194 134.0 218.983002 161.0 223.730698 119.0 242.3535 123.0 266.696594 121.0 268.569794 124.0 287.114014 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337625 PEPMASS=225.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Propyl-9H-purin-6-amine (delta mass: 49.0031 Da; putative annotation: N/A; putative formula: C2H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE90:scan:3199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337625 SCANS=16086 66.0093 234.0 67.006401 25.0 67.012703 41.0 78.009499 13.0 79.017303 112.0 80.014198 11.0 80.020798 35.0 90.009598 24.0 91.012802 12.0 105.020599 29.0 106.024498 13.0 106.028397 353.0 107.025497 55.0 107.0317 149.0 117.020599 133.0 118.017601 16.0 118.024002 80.0 119.036102 12.0 132.031494 999.0 133.028595 243.0 133.034805 634.0 133.039307 621.0 134.036407 166.0 134.042603 505.0 208.070801 26.0 208.933304 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337626 PEPMASS=395.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bergenin (delta mass: 67.9892 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:QC_mix_NEG_1:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337626 SCANS=16087 65.770203 77.0 146.826904 66.0 146.939804 182.0 190.929596 138.0 192.007599 279.0 194.023499 222.0 207.031693 454.0 222.018005 107.0 234.019104 250.0 237.041397 108.0 249.042694 263.0 312.050507 399.0 327.073303 999.0 349.433502 63.0 376.934204 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337627 PEPMASS=393.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 200.0698 Da; putative annotation: N/A; putative formula: C10H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337627 SCANS=16088 55.018002 82.0 59.013 999.0 61.987598 106.0 62.1595 85.0 63.342098 60.0 64.733704 59.0 65.8722 55.0 68.994904 107.0 69.033997 77.0 70.530998 68.0 71.013199 955.0 72.9925 547.0 73.028702 149.0 75.008102 310.0 79.957001 96.0 85.029099 792.0 87.008301 117.0 89.8134 70.0 92.084702 156.0 93.034302 349.0 95.013496 87.0 96.008797 81.0 96.959801 352.0 99.0084 153.0 101.024101 82.0 101.219704 64.0 103.003098 156.0 113.0243 606.0 114.951698 164.0 132.989105 79.0 133.014999 118.0 152.011093 84.0 175.025101 303.0 193.035599 635.0 242.012604 81.0 260.956299 78.0 289.338104 65.0 388.48819 79.0 393.103088 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337628 PEPMASS=591.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Hexylbenzenesulfonamide (delta mass: 351.0745 Da; putative annotation: N/A; putative formula: C12H21N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337628 SCANS=16089 58.760201 12.0 60.992699 12.0 63.961899 999.0 64.969803 236.0 68.404297 12.0 69.096802 14.0 69.212799 13.0 75.359802 12.0 79.726997 11.0 79.957001 38.0 86.627403 14.0 86.730598 13.0 89.010498 14.0 90.730598 11.0 91.018799 15.0 95.013802 14.0 103.602699 13.0 107.268799 13.0 112.731201 12.0 122.730904 11.0 139.993607 76.0 141.001404 613.0 155.988297 35.0 164.074905 570.0 198.059204 613.0 202.834305 12.0 207.223694 66.0 240.106094 283.0 255.713898 14.0 258.116089 48.0 284.09549 108.0 304.254913 12.0 354.610687 12.0 584.76532 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337629 PEPMASS=581.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 360.1934 Da; putative annotation: N/A; putative formula: C21H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337629 SCANS=16090 73.065598 32.0 121.029404 666.0 147.008698 176.0 165.019302 127.0 208.586899 10.0 221.081894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337630 PEPMASS=299.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 125.9927 Da; putative annotation: N/A; putative formula: CH-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337630 SCANS=16091 53.602402 72.0 58.2229 87.0 59.013199 162.0 59.695702 80.0 61.502102 81.0 61.586601 78.0 62.8246 79.0 73.028801 104.0 75.853897 74.0 76.594902 88.0 88.987701 122.0 91.353203 85.0 93.034203 193.0 95.054901 88.0 99.0084 103.0 103.003601 999.0 104.244499 94.0 105.019302 131.0 111.008904 109.0 111.045097 175.0 130.8535 86.0 137.024307 143.0 155.034698 90.0 173.045395 642.0 174.049103 100.0 176.961105 94.0 195.027298 823.0 213.0383 323.0 215.579498 95.0 217.577301 89.0 255.048706 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337631 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 112.0522 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:5887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337631 SCANS=16092 50.440201 62.0 52.057701 60.0 54.681099 61.0 55.574299 59.0 58.055599 73.0 59.013199 999.0 59.0145 86.0 66.597603 65.0 68.567497 76.0 70.8992 60.0 71.013298 722.0 73.029099 233.0 85.029198 317.0 86.371002 65.0 86.724197 71.0 87.008698 84.0 89.0242 709.0 91.914803 317.0 99.008698 118.0 99.523804 79.0 100.584602 67.0 101.0243 949.0 102.554298 81.0 109.864799 68.0 112.264503 71.0 113.024399 376.0 119.035103 323.0 126.989502 79.0 132.695297 81.0 136.604202 89.0 148.293793 74.0 149.929092 66.0 161.045807 213.0 185.192398 91.0 192.158493 91.0 225.803604 77.0 233.001205 95.0 247.025696 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337632 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 282.0745 Da; putative annotation: N/A; putative formula: C16H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:2901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337632 SCANS=16093 59.3172 94.0 62.3815 94.0 72.991699 120.0 95.012703 114.0 99.1912 93.0 100.830399 94.0 108.020401 209.0 117.503304 88.0 123.007103 560.0 153.0905 229.0 166.997498 241.0 178.026001 286.0 182.020996 409.0 182.0354 106.0 188.143402 109.0 193.049393 130.0 197.044495 485.0 296.90741 103.0 391.102814 999.0 395.110413 103.0 435.131989 148.0 479.120605 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337633 PEPMASS=649.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 488.2054 Da; putative annotation: N/A; putative formula: C19H32N6O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096845_n:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337633 SCANS=16094 57.033001 136.0 59.012299 754.0 64.237099 108.0 67.289398 115.0 71.012398 999.0 72.919197 103.0 73.028 201.0 73.243698 129.0 83.0121 267.0 85.027702 502.0 89.022797 244.0 99.007202 202.0 101.023102 754.0 113.022903 607.0 121.027901 161.0 123.043701 138.0 127.275497 125.0 150.428497 130.0 161.044495 207.0 175.096603 337.0 191.815002 131.0 199.112 258.0 209.081802 196.0 226.651505 130.0 227.145004 168.0 300.650696 147.0 443.21109 205.0 649.25293 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337634 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337634 SCANS=16095 53.750301 71.0 57.9375 59.0 58.472198 59.0 58.485802 64.0 59.012402 189.0 62.698502 71.0 71.012199 138.0 72.991699 115.0 75.007202 119.0 85.027901 336.0 91.805099 84.0 96.959396 66.0 99.007202 75.0 111.199997 72.0 113.023003 252.0 161.060501 137.0 176.047394 116.0 177.054901 116.0 205.049805 999.0 205.086304 263.0 261.294708 81.0 301.10791 158.0 310.321594 81.0 381.115814 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337635 PEPMASS=347.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid ethyl ester (delta mass: 182.0566 Da; putative annotation: N/A; putative formula: C13H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:5986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337635 SCANS=16096 83.0494 71.0 92.026604 112.0 93.036903 169.0 121.031898 43.0 122.040398 301.0 136.015594 931.0 137.047897 91.0 149.022202 48.0 150.031097 999.0 151.039093 835.0 151.053497 144.0 165.054596 925.0 187.082108 107.0 195.059906 163.0 195.067398 408.0 259.051605 188.0 301.204193 101.0 311.142212 275.0 329.125305 283.0 347.192688 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337636 PEPMASS=943.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 57.9579 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-2_Neg_high:scan:5561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337636 SCANS=16097 152.992798 59.0 152.993805 92.0 152.994904 98.0 152.995895 72.0 178.283493 107.0 178.284805 95.0 178.292404 68.0 178.293701 77.0 241.006104 75.0 241.008102 132.0 241.010101 167.0 241.0121 125.0 241.014099 70.0 283.257507 102.0 283.260101 174.0 283.262695 218.0 283.265198 162.0 283.267792 90.0 303.224792 58.0 303.2276 114.0 303.230499 162.0 303.233307 134.0 303.236115 78.0 349.202911 59.0 377.730988 54.0 411.332703 54.0 419.250488 74.0 419.255188 77.0 419.259796 57.0 437.2612 64.0 437.266113 74.0 437.270996 60.0 581.292603 53.0 581.30011 86.0 581.307678 95.0 581.315186 74.0 599.296875 68.0 599.30481 165.0 599.312683 269.0 599.320496 275.0 599.32843 178.0 599.336304 85.0 885.503906 164.0 885.518005 473.0 885.532227 803.0 885.546326 999.0 885.560486 742.0 885.574585 416.0 885.588684 124.0 943.480713 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337637 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 144.0566 Da; putative annotation: N/A; putative formula: C4H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337637 SCANS=16098 59.0186 114.0 70.802299 24.0 71.016098 107.0 89.023598 305.0 89.034698 93.0 101.025398 99.0 113.027298 172.0 119.036201 277.0 133.0289 113.0 134.024506 228.0 135.046799 278.0 136.046799 33.0 149.0448 26.0 161.025208 802.0 161.054901 170.0 166.088699 54.0 177.058197 84.0 179.035202 488.0 179.054199 320.0 179.072906 57.0 180.039795 38.0 189.054596 116.0 207.064194 203.0 211.011505 61.0 225.043396 42.0 233.047302 290.0 234.047302 108.0 239.062698 87.0 240.080902 33.0 249.052399 67.0 250.063599 67.0 251.053101 134.0 265.071686 35.0 267.0672 999.0 268.064789 208.0 281.08371 24.0 282.089905 319.0 283.096191 142.0 297.099792 97.0 297.124115 97.0 308.071594 124.0 309.074005 74.0 311.052094 224.0 311.066711 99.0 323.110687 101.0 326.081085 761.0 327.082703 178.0 341.074188 117.0 341.090088 52.0 341.105804 986.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337638 PEPMASS=344.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 163.0444 Da; putative annotation: N/A; putative formula: CH5N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337638 SCANS=16099 59.015701 327.0 60.0196 91.0 61.021801 23.0 71.015404 210.0 72.026604 25.0 73.018402 50.0 74.025497 76.0 89.0243 387.0 89.033401 83.0 90.031502 403.0 91.031403 252.0 101.023804 177.0 103.034103 149.0 104.033997 30.0 113.022301 187.0 114.025703 63.0 119.037201 304.0 120.041 193.0 121.038902 145.0 122.044998 146.0 138.057693 999.0 139.054703 104.0 144.037003 247.0 146.043594 71.0 161.048996 75.0 164.055099 150.0 179.055298 197.0 180.057205 414.0 181.061203 751.0 212.066696 257.0 344.113312 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337639 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 163.0726 Da; putative annotation: N/A; putative formula: C4H5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337639 SCANS=16100 59.012402 22.0 71.012398 27.0 87.007301 16.0 89.022797 12.0 91.802597 13.0 101.022697 16.0 113.022697 12.0 119.048897 42.0 134.035904 47.0 145.028 59.0 149.059296 12.0 161.059494 28.0 162.067398 999.0 163.038696 56.0 163.075195 148.0 177.054398 14.0 177.090607 24.0 193.0495 47.0 205.050201 23.0 205.086395 14.0 241.119904 10.0 263.071503 14.0 265.071594 14.0 297.077393 45.0 325.072815 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337640 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337640 SCANS=16101 59.012501 120.0 71.012497 50.0 73.028099 56.0 83.012398 15.0 85.028099 70.0 87.007103 11.0 91.799797 44.0 93.033096 220.0 99.007202 27.0 101.023003 220.0 113.023102 46.0 137.023102 999.0 161.044998 10.0 193.070999 75.0 313.092896 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337641 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(tert-Butoxycarbonyl)benzoic acid (delta mass: 72.0937 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_47:scan:23419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337641 SCANS=16102 177.089905 442.0 192.119797 291.0 193.112198 838.0 194.166901 271.0 194.516907 161.0 202.1633 468.0 218.086105 494.0 220.078201 219.0 220.139496 458.0 220.144196 156.0 220.1465 323.0 220.1465 375.0 220.1465 458.0 220.1465 500.0 220.1465 619.0 220.1465 838.0 220.148895 286.0 220.148895 369.0 220.148895 552.0 220.151199 224.0 220.151199 343.0 220.151199 661.0 221.014999 156.0 221.083496 702.0 221.135498 796.0 221.145004 437.0 221.145004 999.0 221.149704 156.0 221.151993 390.0 221.154404 291.0 221.154404 307.0 221.154404 333.0 221.156799 260.0 221.655701 166.0 221.691193 146.0 222.415695 166.0 224.070496 479.0 236.101807 343.0 236.101807 447.0 236.104202 369.0 236.104202 375.0 236.106705 442.0 236.106705 484.0 236.1091 468.0 237.111206 328.0 249.186798 177.0 293.166199 484.0 293.17981 219.0 293.17981 614.0 293.223389 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337642 PEPMASS=319.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 40.0127 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:13227_NEG:scan:3806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337642 SCANS=16103 80.964798 178.0 92.995399 67.0 93.804199 27.0 94.980904 301.0 94.994797 138.0 112.985703 80.0 113.194 31.0 114.917999 37.0 116.9953 50.0 126.905602 54.0 127.000298 36.0 128.996307 45.0 142.992798 52.0 145.086807 212.0 164.996307 39.0 166.992493 185.0 169.009705 35.0 170.987503 200.0 182.987595 128.0 185.003296 42.0 186.998993 56.0 188.998199 47.0 192.991302 64.0 194.987396 549.0 195.004303 53.0 197.0047 36.0 202.993607 57.0 204.989395 52.0 212.998093 41.0 214.994095 999.0 222.212601 34.0 230.988495 35.0 232.984299 124.0 235.000198 373.0 235.040497 31.0 238.9953 136.0 254.985596 53.0 273.015991 44.0 278.985992 234.0 290.337585 37.0 298.993011 153.0 318.983704 213.0 319.086212 51.0 319.121613 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337643 PEPMASS=873.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 532.1659 Da; putative annotation: N/A; putative formula: C23H29N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16500_NEG:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337643 SCANS=16104 77.878098 33.0 85.406303 37.0 89.023903 192.0 101.0242 67.0 102.963799 32.0 112.8797 38.0 113.024399 218.0 119.034798 194.0 124.499603 32.0 125.024597 190.0 131.034698 55.0 159.029999 59.0 161.0457 281.0 174.503906 33.0 179.056198 999.0 193.823898 35.0 209.609497 42.0 221.067001 379.0 323.099396 314.0 341.109497 300.0 383.119293 284.0 485.153412 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337644 PEPMASS=416.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 75.0324 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D44_NEG:scan:3784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337644 SCANS=16105 50.091099 81.0 51.935501 82.0 67.0728 96.0 71.013199 119.0 73.963997 90.0 77.081902 82.0 83.396004 87.0 85.920998 87.0 89.024002 204.0 95.494598 87.0 95.746002 92.0 101.023598 121.0 115.104698 97.0 134.061005 85.0 153.903198 88.0 169.332001 91.0 173.471893 348.0 179.055603 145.0 212.434692 91.0 279.352997 83.0 341.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337645 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097066_n:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337645 SCANS=16106 53.090801 65.0 59.012402 209.0 60.137402 79.0 66.133003 82.0 67.454803 72.0 71.012199 219.0 72.991501 94.0 73.027901 102.0 75.007301 82.0 78.957497 632.0 83.048897 82.0 83.814903 73.0 84.452904 95.0 85.028 137.0 87.007301 86.0 89.022903 214.0 95.9328 125.0 96.9589 405.0 96.968102 999.0 99.007103 99.0 101.023003 308.0 113.023201 138.0 119.0336 117.0 122.7519 84.0 123.043602 135.0 124.428802 74.0 126.903801 186.0 146.081207 120.0 151.037796 101.0 161.044006 157.0 179.055206 148.0 219.630997 81.0 221.064194 85.0 315.880798 104.0 341.048889 128.0 341.083099 894.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337646 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0374 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337646 SCANS=16107 55.018101 104.0 57.033699 252.0 59.012901 647.0 69.033798 123.0 71.012901 474.0 72.992302 348.0 73.028702 739.0 75.007896 653.0 81.033699 189.0 83.012802 422.0 85.028503 554.0 87.007797 999.0 89.023399 275.0 95.0131 94.0 96.959198 464.0 97.028702 259.0 99.008003 343.0 99.044296 234.0 101.023399 817.0 103.003098 135.0 108.045197 85.0 109.028603 121.0 111.007797 108.0 111.044098 180.0 113.023499 389.0 115.039398 231.0 117.018097 105.0 120.962898 155.0 125.023598 127.0 127.039597 193.0 129.0186 260.0 131.034897 83.0 143.034607 235.0 145.013397 235.0 147.029694 121.0 163.024704 95.0 163.060593 187.0 177.0401 332.0 177.076599 151.0 189.040405 253.0 205.071198 480.0 211.000198 106.0 219.939499 614.0 233.066605 307.0 265.092987 238.0 279.098602 93.0 303.160706 141.0 305.119507 86.0 323.095093 728.0 323.13681 676.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337647 PEPMASS=585.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 406.1259 Da; putative annotation: Praeroside III; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337647 SCANS=16108 58.005199 33.0 59.0103 14.0 59.0131 206.0 69.034103 19.0 71.013298 416.0 72.992599 52.0 73.028801 21.0 81.034103 173.0 83.013397 29.0 83.049797 999.0 85.029099 91.0 87.008499 39.0 88.987701 41.0 89.024101 374.0 93.034401 116.0 95.013702 34.0 97.029198 24.0 101.0243 187.0 107.050201 26.0 108.021698 14.0 109.029404 300.0 111.044998 273.0 113.024399 183.0 119.034798 114.0 121.029404 274.0 123.045097 344.0 125.0242 24.0 125.060501 24.0 127.0401 15.0 129.055405 36.0 133.029602 23.0 135.044998 18.0 137.024307 126.0 143.034698 35.0 151.0401 14.0 155.034897 408.0 161.024307 35.0 161.045303 58.0 173.045105 36.0 179.055893 202.0 197.045502 13.0 271.025208 17.0 285.097809 340.0 299.078003 12.0 317.089203 21.0 323.0979 34.0 423.130005 24.0 447.151703 49.0 479.141205 42.0 585.183105 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337648 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 326.1368 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-2-E206_IR002__269:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337648 SCANS=16109 52.312 76.0 53.272598 68.0 55.016998 100.0 59.012199 973.0 59.999401 81.0 68.988998 83.0 71.0121 542.0 73.028 234.0 83.0121 150.0 85.028 400.0 98.561798 106.0 101.022903 646.0 151.170807 96.0 166.0625 733.0 181.085693 999.0 241.535294 108.0 242.082596 96.0 343.140686 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337649 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 146.037 Da; putative annotation: trans-p-Hydroxycinnamic acid; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337649 SCANS=16110 71.010498 11.0 71.014099 196.0 119.051102 694.0 131.050705 35.0 133.065994 10.0 159.044006 10.0 161.059692 55.0 163.039093 300.0 175.038193 49.0 205.0495 98.0 217.049301 13.0 235.060898 999.0 259.061615 50.0 277.072906 11.0 295.083191 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337650 PEPMASS=695.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 546.3413 Da; putative annotation: N/A; putative formula: C29H54O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337650 SCANS=16111 51.515099 39.0 52.868698 35.0 59.0126 256.0 61.081902 40.0 61.184601 42.0 64.910301 34.0 70.654099 36.0 71.012497 312.0 78.164101 36.0 85.028297 207.0 89.0233 404.0 101.059601 999.0 101.066101 63.0 113.023201 671.0 115.075104 79.0 120.838402 36.0 131.033798 682.0 143.070297 189.0 149.044601 145.0 173.081299 83.0 179.055695 79.0 209.940903 39.0 233.102997 111.0 253.217102 493.0 346.103912 39.0 415.270294 131.0 517.337097 62.0 654.373413 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337651 PEPMASS=687.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.3142 Da; putative annotation: N/A; putative formula: C26H34N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337651 SCANS=16112 59.012402 128.0 67.834 187.0 71.012398 248.0 73.028099 89.0 85.028198 104.0 89.023003 130.0 101.023102 326.0 103.038902 67.0 113.023102 174.0 119.033798 70.0 145.049698 41.0 159.028397 40.0 161.044601 278.0 163.060394 48.0 204.020004 42.0 277.870087 41.0 495.295593 309.0 548.988708 43.0 641.355103 999.0 687.352905 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337652 PEPMASS=561.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 190.0637 Da; putative annotation: N/A; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337652 SCANS=16113 57.0331 17.0 59.012299 57.0 63.364399 14.0 68.065102 73.0 71.012398 72.0 72.991699 24.0 74.989403 17.0 75.007301 96.0 78.010399 15.0 85.028198 118.0 87.007103 39.0 90.984596 999.0 95.012299 43.0 96.998596 15.0 99.007401 93.0 103.001999 19.0 112.9842 28.0 113.023201 309.0 115.002296 26.0 117.017799 35.0 121.028297 569.0 122.126198 14.0 129.017899 24.0 157.012894 17.0 175.024002 28.0 193.049194 24.0 207.065704 419.0 207.665802 14.0 231.048599 16.0 260.586212 15.0 267.157501 17.0 335.668915 19.0 561.161377 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337653 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 99.9899 Da; putative annotation: N/A; putative formula: C4H5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_45:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337653 SCANS=16114 173.998199 794.0 215.059296 869.0 218.605896 55.0 225.044403 460.0 225.996307 440.0 229.046997 764.0 257.031189 135.0 271.053711 759.0 272.059113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337654 PEPMASS=205.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 56.0256 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337654 SCANS=16115 51.257 89.0 51.545502 68.0 54.293598 70.0 59.0126 731.0 70.796303 144.0 71.012497 339.0 71.049004 172.0 72.991798 465.0 73.028297 539.0 83.049004 352.0 85.028099 116.0 97.028397 172.0 97.064796 132.0 99.0438 124.0 101.023201 162.0 111.0075 546.0 115.038803 209.0 125.059502 285.0 125.871902 97.0 127.038597 81.0 143.070099 267.0 145.0495 999.0 151.037994 74.0 152.088699 79.0 154.997498 92.0 155.682999 84.0 169.049606 226.0 187.060501 486.0 205.071106 734.0 205.106903 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337655 PEPMASS=299.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 150.0335 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337655 SCANS=16116 59.014198 999.0 71.013802 221.0 71.0214 74.0 80.967201 79.0 85.029099 81.0 87.009003 109.0 89.026299 495.0 101.023499 44.0 130.089401 100.0 131.037704 134.0 134.048599 68.0 137.060806 68.0 139.076202 34.0 149.045303 356.0 149.059494 53.0 149.070602 71.0 151.072998 179.0 152.045593 450.0 167.071106 302.0 178.065506 175.0 193.083801 41.0 239.050705 225.0 255.086899 303.0 299.028992 50.0 299.080505 454.0 299.202515 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337656 PEPMASS=360.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 101.9491 Da; putative annotation: N/A; putative formula: C2H-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:8649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337656 SCANS=16117 78.956299 93.0 78.965103 93.0 96.9702 311.0 138.980392 465.0 198.922394 111.0 259.024506 254.0 342.953186 730.0 360.97049 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337657 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337657 SCANS=16118 57.0336 39.0 59.012798 218.0 66.271797 14.0 66.275398 11.0 71.012802 163.0 72.992104 18.0 73.028503 14.0 75.007698 24.0 85.028503 215.0 87.007698 351.0 87.0438 12.0 89.023399 285.0 90.725098 10.0 94.028603 21.0 96.959297 29.0 97.028603 14.0 99.0075 18.0 101.023399 999.0 101.029404 11.0 103.039001 38.0 111.007698 33.0 113.023499 76.0 115.039101 27.0 117.0177 12.0 119.033798 54.0 120.995598 26.0 121.8284 10.0 129.018402 276.0 131.033997 43.0 133.050003 65.0 143.034103 12.0 149.0448 19.0 159.029099 149.0 163.060699 32.0 165.040207 17.0 167.020401 18.0 177.039902 130.0 179.622498 11.0 181.070999 110.0 221.057297 42.0 247.082504 17.0 265.042114 22.0 265.092987 941.0 265.118713 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337658 PEPMASS=325.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 143.9362 Da; putative annotation: N/A; putative formula: C3HN2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337658 SCANS=16119 52.049999 113.0 55.723099 123.0 56.408901 113.0 57.3447 103.0 59.012798 772.0 61.987301 194.0 71.012802 359.0 78.958199 128.0 84.764198 130.0 85.028297 154.0 89.023399 999.0 90.932503 138.0 99.007698 337.0 101.023399 365.0 101.7099 125.0 108.1744 123.0 113.023399 193.0 115.038002 131.0 124.329102 122.0 125.842201 130.0 129.018402 630.0 147.029297 175.0 155.307297 131.0 163.060303 340.0 174.955704 393.0 181.070999 343.0 182.166595 119.0 218.982101 176.0 230.987 165.0 279.002014 166.0 325.112396 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337659 PEPMASS=899.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 750.246 Da; putative annotation: N/A; putative formula: C59H30N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337659 SCANS=16120 66.618401 144.0 71.012901 216.0 73.028603 552.0 73.493301 152.0 85.028503 164.0 89.0233 999.0 101.023399 697.0 113.023499 470.0 131.033997 936.0 149.045105 429.0 161.045197 381.0 208.842804 138.0 214.024094 146.0 221.066803 242.0 263.077789 269.0 281.0867 194.0 335.100311 190.0 395.118591 195.0 402.572601 148.0 467.141693 237.0 480.651215 157.0 527.160706 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337660 PEPMASS=892.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 608.1522 Da; putative annotation: N/A; putative formula: C20H26N12O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_L:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337660 SCANS=16121 63.9618 364.0 64.132103 81.0 64.969597 199.0 70.1502 78.0 91.924797 129.0 133.404404 80.0 139.994095 316.0 141.001694 913.0 164.0755 458.0 190.708298 84.0 198.059601 999.0 284.096313 457.0 401.040497 98.0 402.044189 163.0 421.530487 86.0 434.028992 621.0 642.392212 117.0 775.43988 121.0 892.246277 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337661 PEPMASS=770.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 591.2039 Da; putative annotation: N/A; putative formula: C31H33N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337661 SCANS=16122 59.013199 125.0 59.013401 187.0 59.013599 175.0 59.013802 108.0 71.012703 85.0 71.013 298.0 71.013199 627.0 71.013496 980.0 71.013802 999.0 71.014099 652.0 71.014397 322.0 71.014702 92.0 72.008499 89.0 72.008797 135.0 72.009102 131.0 72.992599 100.0 72.992897 138.0 72.993202 116.0 73.028999 88.0 73.029297 120.0 73.029602 99.0 74.024498 113.0 74.024803 103.0 83.013603 84.0 83.013901 102.0 85.0289 91.0 85.029297 149.0 85.029701 169.0 85.029999 119.0 89.023903 163.0 89.0243 253.0 89.024696 252.0 89.025101 163.0 97.029198 110.0 97.029701 118.0 101.023399 172.0 101.023804 322.0 101.0243 460.0 101.024803 403.0 101.025299 247.0 101.025803 104.0 104.034798 94.0 104.035301 134.0 104.035797 116.0 113.024399 107.0 161.045502 93.0 179.054596 118.0 179.055695 190.0 179.056793 204.0 179.057999 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337662 PEPMASS=245.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 60.0169 Da; putative annotation: N/A; putative formula: CH4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337662 SCANS=16123 53.882301 75.0 74.024498 102.0 100.769302 84.0 102.328201 98.0 109.180801 91.0 128.0354 448.0 141.066605 126.0 167.046097 999.0 185.057098 573.0 227.067505 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337663 PEPMASS=658.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 479.09 Da; putative annotation: N/A; putative formula: C22H17N5O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337663 SCANS=16124 59.013901 489.0 70.533798 20.0 71.013901 190.0 71.672401 22.0 72.992798 29.0 73.029701 25.0 78.959198 999.0 83.013802 22.0 85.029602 47.0 87.008904 20.0 89.025101 96.0 97.029503 23.0 101.024696 128.0 113.024399 73.0 115.039398 21.0 119.035004 43.0 143.034195 52.0 152.995804 74.0 161.045807 171.0 168.041 141.0 179.050705 345.0 206.087204 21.0 221.046005 232.0 242.053406 724.0 263.040894 117.0 304.824188 60.0 316.071991 63.0 341.062195 28.0 382.587799 21.0 406.84021 24.0 439.778992 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337664 PEPMASS=313.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 104.0379 Da; putative annotation: N/A; putative formula: C6H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337664 SCANS=16125 58.004299 30.0 59.012199 999.0 61.680199 12.0 62.705799 12.0 71.012199 579.0 73.027802 31.0 83.542702 12.0 85.027901 85.0 87.007004 27.0 89.022697 505.0 95.012398 86.0 97.5466 13.0 101.022697 310.0 111.983597 12.0 113.022797 209.0 119.033203 166.0 121.039101 424.0 121.472198 13.0 127.063904 15.0 129.397903 13.0 131.033997 18.0 143.033798 75.0 151.060104 196.0 161.044601 29.0 179.054794 108.0 313.113312 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337665 PEPMASS=503.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 244.1304 Da; putative annotation: N/A; putative formula: C9H12N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-65_NEG:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337665 SCANS=16126 152.996002 36.0 187.096802 473.0 197.045898 22.0 241.011703 508.0 259.022888 28.0 261.133087 17.0 289.073395 33.0 295.122009 12.0 315.048096 70.0 323.088898 999.0 341.10199 84.0 443.228088 15.0 457.156097 40.0 457.278595 19.0 460.254913 14.0 467.227386 18.0 471.157898 28.0 471.236694 28.0 484.226013 27.0 485.139008 12.0 485.242615 86.0 488.146393 51.0 503.173798 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337666 PEPMASS=656.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 495.252 Da; putative annotation: N/A; putative formula: C31H33N3O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337666 SCANS=16127 70.115601 40.0 71.012299 939.0 72.991699 56.0 73.028099 299.0 75.007202 87.0 78.336403 35.0 83.012299 216.0 85.028 746.0 87.007301 87.0 87.804703 37.0 88.141403 38.0 88.544296 45.0 89.023003 276.0 95.012299 186.0 99.007301 293.0 101.023003 999.0 106.320396 43.0 110.023697 79.0 110.9842 53.0 113.023003 602.0 119.033096 82.0 125.095901 80.0 126.1315 48.0 127.050003 184.0 131.033997 206.0 159.028503 69.0 161.044601 280.0 169.060303 125.0 169.085693 57.0 178.052704 51.0 179.055206 90.0 221.066498 93.0 272.868591 50.0 304.308807 54.0 305.957886 46.0 339.377106 46.0 355.253693 47.0 410.148407 83.0 451.157898 52.0 452.159698 351.0 485.140594 65.0 486.146698 146.0 552.267212 228.0 552.771484 71.0 633.296326 596.0 633.790222 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337667 PEPMASS=418.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 249.1181 Da; putative annotation: N/A; putative formula: C6H15N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337667 SCANS=16128 59.013 208.0 60.016399 47.0 71.013199 116.0 89.024002 37.0 101.0243 51.0 101.060402 348.0 102.063698 131.0 103.064796 51.0 107.013702 40.0 113.024498 52.0 115.076202 569.0 115.079803 40.0 116.079597 230.0 117.080399 51.0 118.084099 34.0 123.008598 400.0 124.012001 182.0 124.016098 35.0 125.0131 85.0 125.024101 381.0 126.027397 137.0 127.028702 103.0 139.003601 89.0 141.019394 115.0 143.071503 67.0 151.003403 542.0 151.008896 36.0 152.006699 219.0 153.008408 208.0 154.011703 42.0 162.032394 63.0 165.055801 95.0 168.006607 56.0 169.014099 999.0 169.020706 43.0 170.010498 63.0 170.017395 600.0 171.018204 474.0 172.022003 112.0 177.055298 172.0 193.050201 45.0 195.066299 99.0 211.024506 151.0 212.028198 98.0 213.0289 126.0 214.032593 41.0 315.062012 42.0 347.684204 33.0 417.1297 569.0 418.131104 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337668 PEPMASS=823.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 478.1802 Da; putative annotation: N/A; putative formula: C22H31N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337668 SCANS=16129 51.319901 75.0 55.533298 85.0 64.103897 76.0 70.103996 79.0 71.072403 89.0 78.313499 111.0 80.668404 84.0 86.388397 98.0 99.373901 97.0 109.029297 154.0 109.672401 93.0 121.029404 384.0 132.507401 113.0 135.673401 84.0 136.678604 100.0 165.055496 999.0 169.014694 101.0 179.071106 580.0 191.485107 89.0 191.876297 93.0 194.296005 91.0 203.627701 92.0 205.086899 752.0 205.501205 100.0 206.090698 118.0 299.99231 131.0 300.997986 135.0 315.014496 498.0 327.122803 580.0 328.126709 215.0 345.134399 887.0 346.137604 219.0 353.570404 98.0 359.39389 88.0 361.979095 108.0 477.067413 118.0 548.378296 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337669 PEPMASS=432.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 129.0529 Da; putative annotation: N/A; putative formula: C4H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337669 SCANS=16130 96.010399 192.0 102.0578 135.0 128.037903 582.0 138.0569 63.0 146.050095 461.0 155.048096 134.0 195.087997 100.0 257.083405 115.0 275.097992 119.0 311.105286 95.0 337.084015 66.0 355.089203 168.0 414.12439 999.0 432.117096 149.0 432.143097 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337670 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of uridine (delta mass: 162.0576 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337670 SCANS=16131 108.020302 47.0 111.007599 17.0 124.015297 11.0 152.010605 204.0 243.066406 999.0 405.120514 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337671 PEPMASS=1053.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 550.1739 Da; putative annotation: N/A; putative formula: C32H26N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337671 SCANS=16132 101.023499 56.0 113.023399 37.0 119.034103 24.0 131.034195 13.0 143.033905 29.0 148.744598 18.0 148.756104 14.0 161.044495 57.0 173.536301 24.0 179.038895 12.0 179.055099 210.0 221.065598 135.0 281.086792 13.0 323.097504 33.0 341.107513 48.0 383.118713 38.0 485.146912 16.0 503.1604 999.0 504.164307 70.0 549.166504 55.0 665.213684 164.0 666.21283 16.0 1007.327881 99.0 1008.339172 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337672 PEPMASS=662.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337672 SCANS=16133 94.775497 18.0 96.135498 20.0 99.036301 20.0 112.681702 19.0 124.015099 25.0 125.023804 43.0 129.775299 17.0 148.439499 18.0 151.003006 37.0 169.000107 22.0 169.013107 299.0 173.546005 258.0 241.0345 32.0 255.028702 27.0 257.046509 20.0 284.031403 164.0 285.038696 141.0 313.055695 179.0 322.640503 22.0 375.197388 21.0 399.46109 19.0 447.090302 49.0 599.103882 999.0 599.215698 35.0 600.106079 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337673 PEPMASS=1091.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 456.0328 Da; putative annotation: N/A; putative formula: C21H12O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337673 SCANS=16134 103.048103 23.0 123.0084 39.0 124.016899 31.0 125.023499 134.0 137.623505 28.0 141.843704 33.0 150.223907 28.0 162.429092 31.0 166.997803 48.0 168.005203 44.0 169.013306 565.0 173.543503 693.0 211.024597 57.0 221.046005 61.0 295.046295 88.0 313.054993 202.0 339.780609 39.0 344.211914 40.0 431.094086 45.0 447.058014 62.0 459.820496 37.0 465.065887 407.0 617.077026 739.0 635.085388 102.0 787.098999 999.0 788.09729 116.0 939.109375 722.0 940.108276 136.0 1016.916382 49.0 1091.112183 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337674 PEPMASS=223.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-3-(trifluoromethyl)benzoic acid (delta mass: 19.9878 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337674 SCANS=16135 58.1082 26.0 58.993999 151.0 59.014 33.0 62.988899 48.0 68.995903 185.0 70.994102 59.0 74.991096 21.0 77.748398 27.0 79.000298 591.0 79.957603 165.0 80.965401 120.0 84.831902 30.0 89.440903 23.0 91.742401 26.0 92.996101 94.0 99.0056 116.0 111.211304 25.0 119.011703 999.0 120.015099 176.0 120.991096 46.0 121.018501 235.0 132.081894 25.0 136.072098 25.0 136.660202 25.0 137.025101 76.0 137.097702 60.0 139.011398 34.0 139.018097 620.0 139.028793 25.0 139.077606 30.0 140.021393 121.0 140.997406 68.0 141.024796 142.0 144.450195 27.0 145.000504 103.0 146.036697 29.0 151.725494 26.0 151.989395 23.0 153.031097 215.0 159.024307 940.0 160.027893 146.0 161.031006 247.0 161.061295 48.0 165.006699 400.0 181.087906 60.0 185.013 251.0 204.979996 39.0 205.018997 883.0 208.976807 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337675 PEPMASS=611.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amorfrutin 2 (delta mass: 306.1833 Da; putative annotation: N/A; putative formula: C18H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_BA11_01_3327:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337675 SCANS=16136 191.110397 69.0 203.101303 74.0 237.869995 53.0 261.189514 245.0 304.053711 57.0 304.435303 30.0 304.721008 80.0 305.178802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337676 PEPMASS=491.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.2423 Da; putative annotation: N/A; putative formula: C19H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:6163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337676 SCANS=16137 54.589199 34.0 56.543201 21.0 56.547001 24.0 59.013699 38.0 66.1222 25.0 71.013702 113.0 73.029503 132.0 85.029099 38.0 89.131599 28.0 89.865097 31.0 93.978401 25.0 95.013802 29.0 97.029404 88.0 99.044899 74.0 101.0243 319.0 111.045197 42.0 113.0243 175.0 115.803596 26.0 134.803406 29.0 161.045303 287.0 171.103104 141.0 181.123703 57.0 199.134201 104.0 211.135406 45.0 229.144104 62.0 253.144806 82.0 329.233704 999.0 329.273712 35.0 371.242706 49.0 423.277893 170.0 491.278412 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337677 PEPMASS=583.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D3:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337677 SCANS=16138 53.603901 58.0 57.5056 56.0 59.013302 263.0 63.862099 65.0 71.013397 149.0 85.029503 64.0 87.008698 60.0 89.024399 126.0 91.919601 108.0 101.024498 95.0 113.025101 69.0 121.029503 100.0 138.033096 85.0 153.055893 260.0 163.867096 69.0 177.019608 73.0 181.015198 65.0 181.051498 105.0 182.022797 192.0 183.030899 101.0 191.035599 110.0 195.067703 82.0 197.045395 927.0 208.077698 63.0 209.047195 92.0 219.066406 160.0 226.048599 448.0 227.054596 75.0 241.071594 999.0 270.406708 69.0 326.063385 83.0 341.087585 364.0 371.1138 148.0 401.125488 149.0 406.168793 69.0 421.186493 111.0 526.764893 76.0 583.239197 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337678 PEPMASS=727.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 386.1077 Da; putative annotation: N/A; putative formula: C15H30O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337678 SCANS=16139 52.8703 59.0 56.6194 68.0 59.012901 125.0 69.929199 65.0 71.012802 97.0 77.6894 79.0 85.899696 68.0 87.007698 87.0 89.023499 197.0 101.023399 70.0 103.156403 71.0 110.912399 58.0 113.023499 211.0 116.768204 66.0 119.033897 109.0 141.017807 92.0 143.034302 107.0 179.055801 182.0 200.823898 75.0 205.035004 272.0 210.023804 71.0 217.158096 235.0 224.684906 69.0 227.394699 62.0 303.506195 150.0 339.093292 83.0 341.108398 347.0 344.41571 75.0 350.636505 74.0 385.07251 163.0 385.098389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337679 PEPMASS=947.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.124 Da; putative annotation: N/A; putative formula: C6H14N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090006:Yeast_dd_neg_1_lipid_2D_RP_HILIC:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337679 SCANS=16140 82.759499 31.0 83.749199 32.0 85.029198 32.0 93.3218 33.0 148.106003 30.0 168.810394 41.0 185.118103 556.0 193.962402 34.0 203.128693 999.0 203.188004 36.0 215.240906 67.0 215.264206 63.0 232.409698 32.0 233.643097 32.0 245.138901 161.0 250.291 30.0 260.226288 30.0 267.208588 33.0 304.360413 48.0 328.935089 35.0 353.235992 81.0 360.309387 34.0 365.848999 36.0 371.243011 45.0 385.542297 35.0 416.765411 38.0 557.367371 39.0 780.245178 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337680 PEPMASS=278.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 97.9754 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_1:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337680 SCANS=16141 72.009804 146.0 93.033798 276.0 107.047997 59.0 119.049202 437.0 163.036804 731.0 180.066895 999.0 218.020493 634.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337681 PEPMASS=848.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 425.1396 Da; putative annotation: N/A; putative formula: C23H24NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337681 SCANS=16142 101.024399 17.0 109.029503 54.0 111.045197 149.0 112.048599 32.0 113.024498 27.0 121.029503 36.0 123.045197 415.0 124.048599 79.0 137.024506 148.0 138.027802 28.0 155.035095 359.0 156.038406 88.0 161.0457 164.0 162.048996 26.0 166.998703 30.0 169.014297 38.0 173.494598 29.0 173.504303 30.0 202.078796 201.0 273.097992 27.0 285.098206 113.0 286.101593 55.0 317.087891 77.0 318.091309 42.0 405.118805 20.0 423.129791 972.0 424.133209 999.0 449.108795 18.0 450.11261 17.0 518.175171 43.0 561.161377 100.0 562.164612 205.0 653.333801 17.0 654.336975 21.0 655.346497 34.0 656.349915 24.0 662.334717 31.0 662.835388 38.0 663.339478 77.0 671.339478 21.0 742.858521 20.0 743.361023 70.0 743.862488 187.0 744.365784 513.0 815.383118 20.0 816.390686 17.0 817.398315 25.0 818.401123 18.0 825.387085 21.0 848.267517 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337682 PEPMASS=367.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:6018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337682 SCANS=16143 51.286098 64.0 54.334801 59.0 57.033001 91.0 74.123802 72.0 85.028 999.0 92.1082 192.0 92.113297 82.0 105.906799 83.0 111.007401 934.0 120.954803 90.0 129.018097 310.0 134.036804 96.0 140.489304 70.0 147.028595 218.0 149.444107 77.0 154.997498 151.0 163.038406 153.0 173.008194 283.0 175.038605 159.0 191.019104 162.0 193.049698 271.0 217.994598 86.0 287.940613 95.0 297.233612 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337683 PEPMASS=505.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 303.121 Da; putative annotation: N/A; putative formula: C17H22NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337683 SCANS=16144 56.134499 16.0 56.1385 19.0 57.32 10.0 59.013901 27.0 63.855999 11.0 66.757797 13.0 73.029503 24.0 83.9422 10.0 87.008904 18.0 113.060799 12.0 126.905098 15.0 135.792603 11.0 140.039703 14.0 153.275406 13.0 202.078796 999.0 203.082306 129.0 316.983795 14.0 341.212891 15.0 385.201111 18.0 385.240112 11.0 417.228912 27.0 417.262787 16.0 429.156403 20.0 429.191803 39.0 429.228088 28.0 437.180603 17.0 443.206696 14.0 459.201691 34.0 461.181213 27.0 461.218414 78.0 461.25531 61.0 473.180603 25.0 473.218811 18.0 487.197113 15.0 489.885193 12.0 505.128113 23.0 505.169586 76.0 505.207214 323.0 505.24469 273.0 505.282593 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337684 PEPMASS=523.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 356.0743 Da; putative annotation: N/A; putative formula: C15H16O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:9689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337684 SCANS=16145 57.033199 31.0 58.979198 14.0 61.987 113.0 63.022598 14.0 66.684601 13.0 73.7658 17.0 79.395203 14.0 81.033401 38.0 83.012398 96.0 92.1791 20.0 99.980202 16.0 107.012299 23.0 109.028297 48.0 112.984299 273.0 113.987701 58.0 114.988503 25.0 123.0439 271.0 123.052299 21.0 125.023201 383.0 125.031898 30.0 126.026299 25.0 135.043793 27.0 137.023499 33.0 137.730194 18.0 147.044098 35.0 151.002808 94.0 163.038605 37.0 167.034103 999.0 167.048706 35.0 168.037704 72.0 174.955093 23.0 177.154007 17.0 180.9729 27.0 181.916901 26.0 183.914001 22.0 191.034607 36.0 191.945908 86.0 248.960403 48.0 249.904999 22.0 249.964203 32.0 271.060486 36.0 289.071899 757.0 290.076294 81.0 292.51651 18.0 299.055786 54.0 313.056793 26.0 321.998108 18.0 461.108887 30.0 472.450195 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337685 PEPMASS=633.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 322.1256 Da; putative annotation: N/A; putative formula: C18H18N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:11358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337685 SCANS=16146 50.3018 33.0 53.896599 27.0 59.013199 50.0 61.631199 28.0 71.013298 34.0 71.661499 28.0 83.049896 226.0 83.281998 39.0 83.668404 30.0 84.4841 31.0 84.819801 32.0 85.480301 28.0 87.366997 36.0 89.0242 41.0 91.914299 67.0 93.034401 49.0 112.985802 121.0 113.060898 55.0 121.029503 235.0 125.024399 49.0 150.013504 40.0 169.014297 40.0 174.889694 31.0 177.661896 38.0 190.228394 36.0 195.774796 36.0 205.087006 408.0 206.089798 61.0 291.662811 47.0 300.998688 66.0 311.128815 999.0 312.131989 214.0 315.302704 45.0 318.079193 41.0 355.161713 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337686 PEPMASS=448.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thelephoric acid (delta mass: 97.9723 Da; putative annotation: N/A; putative formula: C4H3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1093M_20210402_9wk_FBG:scan:4651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337686 SCANS=16147 51.638302 17.0 51.955299 20.0 52.609901 19.0 55.184299 16.0 55.185101 18.0 56.159901 21.0 57.193298 20.0 59.3974 20.0 60.0769 17.0 62.266399 17.0 65.537003 18.0 65.634598 19.0 65.690102 20.0 68.528603 20.0 68.825401 18.0 72.370697 19.0 72.779297 20.0 75.290199 25.0 79.143204 19.0 85.372498 22.0 88.449303 19.0 90.277397 20.0 104.208 24.0 113.9618 20.0 128.7276 21.0 175.330002 20.0 188.0401 25.0 193.647095 18.0 194.402802 19.0 209.041 41.0 212.396393 22.0 216.084106 21.0 223.1651 41.0 227.051498 73.0 236.897507 20.0 267.974304 43.0 269.98999 64.0 274.503815 24.0 296.996887 21.0 305.005798 58.0 315.039703 20.0 323.015991 31.0 338.902008 27.0 351.01001 999.0 366.985107 188.0 381.718597 20.0 427.526215 21.0 448.987701 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337687 PEPMASS=433.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thelephoric acid (delta mass: 81.9993 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1102M_20210406_9wk_RBG:scan:4476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337687 SCANS=16148 60.140598 26.0 65.375198 28.0 66.530403 22.0 71.232399 23.0 72.966202 23.0 73.415199 25.0 73.5998 24.0 74.099197 27.0 75.092102 23.0 76.156303 25.0 79.448997 25.0 82.759201 26.0 86.840599 25.0 86.906799 28.0 91.121902 24.0 91.949402 25.0 94.491699 26.0 95.2155 26.0 104.205399 41.0 110.2658 26.0 130.401596 25.0 142.9646 29.0 185.680893 28.0 205.348999 24.0 212.824005 656.0 217.772202 30.0 237.723801 26.0 259.631714 23.0 260.279999 31.0 261.04541 25.0 269.98999 96.0 271.754791 25.0 304.000702 200.0 305.006287 56.0 315.040314 69.0 321.187012 28.0 321.842896 26.0 323.01709 41.0 351.011505 999.0 385.385986 27.0 433.013397 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337688 PEPMASS=400.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 221.8335 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:6622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337688 SCANS=16149 44.996899 200.0 59.010399 400.0 69.033203 171.0 70.798203 171.0 71.013603 400.0 71.864098 171.0 72.804802 171.0 73.032799 400.0 81.032898 200.0 83.018402 171.0 87.006599 171.0 88.7509 171.0 89.019798 999.0 95.004501 200.0 97.028801 599.0 101.0214 799.0 101.8834 171.0 112.642097 171.0 113.022797 799.0 115.035301 200.0 119.033699 599.0 125.022697 200.0 130.941406 171.0 133.046906 171.0 143.031601 200.0 150.117599 171.0 161.052795 599.0 163.703201 171.0 167.026703 171.0 176.929993 171.0 178.501907 171.0 179.059998 599.0 182.013306 171.0 200.936996 171.0 221.0681 200.0 233.918594 171.0 236.995895 171.0 258.916901 171.0 263.01709 171.0 270.980713 171.0 278.945801 171.0 281.901703 171.0 282.966888 171.0 304.930603 200.0 312.165985 171.0 320.874298 200.0 322.93689 200.0 341.111786 171.0 364.834808 200.0 400.875397 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337689 PEPMASS=381.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 138.0748 Da; putative annotation: N/A; putative formula: C3H6N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:2854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337689 SCANS=16150 81.035004 12.0 131.050598 14.0 137.060898 136.0 155.049698 33.0 173.059006 37.0 175.038101 91.0 199.038696 136.0 201.018799 12.0 217.050095 28.0 243.030106 999.0 251.107697 15.0 253.087296 53.0 255.066895 16.0 277.087097 38.0 279.067413 12.0 295.097687 39.0 319.097809 19.0 337.108612 42.0 363.087585 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337690 PEPMASS=687.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 496.2625 Da; putative annotation: N/A; putative formula: C23H45O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_RG2_01_8388:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337690 SCANS=16151 162.035599 35.0 170.648804 121.0 171.018707 72.0 173.046799 54.0 191.056793 999.0 199.079697 46.0 264.835693 54.0 337.096191 153.0 433.157104 52.0 508.862396 29.0 511.376892 30.0 686.300781 39.0 687.31958 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337691 PEPMASS=328.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 179.0804 Da; putative annotation: N/A; putative formula: C7H9N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337691 SCANS=16152 59.012402 294.0 71.012398 761.0 72.007797 76.0 72.0158 179.0 72.9916 13.0 73.028099 123.0 74.023399 21.0 74.031502 22.0 80.963898 16.0 85.028297 143.0 86.031601 66.0 87.0075 152.0 88.010902 41.0 89.023102 601.0 90.026604 76.0 92.656601 11.0 92.661598 20.0 97.028099 12.0 101.023201 999.0 101.029999 22.0 102.026604 228.0 113.0233 212.0 114.026901 82.0 114.574997 13.0 118.049896 825.0 118.056602 12.0 119.033798 502.0 128.034302 12.0 131.033997 408.0 131.962204 10.0 132.037399 201.0 143.0345 25.0 149.044495 127.0 150.048096 52.0 200.055695 17.0 203.056198 111.0 204.059799 111.0 207.044205 42.0 208.046997 42.0 222.070694 16.0 245.123093 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337692 PEPMASS=364.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 171.0305 Da; putative annotation: N/A; putative formula: C4H6N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337692 SCANS=16153 59.012299 97.0 70.6073 51.0 71.012398 345.0 72.007797 58.0 72.342697 68.0 72.9916 629.0 73.028 466.0 74.023399 101.0 85.028198 357.0 87.007301 754.0 88.010803 66.0 88.039001 58.0 99.007599 116.0 99.165802 54.0 100.039001 67.0 101.023201 584.0 103.038803 111.0 104.226799 53.0 113.023102 999.0 118.050003 606.0 124.006302 455.0 128.034607 61.0 129.018097 481.0 131.034103 944.0 131.081497 224.0 138.065796 66.0 140.855698 60.0 144.014603 120.0 144.028503 118.0 145.097107 232.0 145.203506 62.0 157.013306 548.0 159.184906 58.0 168.027206 138.0 175.024399 491.0 188.0233 119.0 202.119507 123.0 207.051498 435.0 228.036804 82.0 232.131699 57.0 244.094101 215.0 244.1306 557.0 245.064102 538.0 259.078705 241.0 274.10791 232.0 296.123413 78.0 300.090393 209.0 301.092987 126.0 320.061188 91.0 364.049591 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337693 PEPMASS=215.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 72.0202 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN12b:scan:6524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337693 SCANS=16154 59.012199 13.0 64.955399 10.0 66.033096 13.0 71.012199 893.0 92.193001 13.0 99.043602 999.0 99.0504 21.0 115.002098 169.0 116.049202 16.0 125.095596 17.0 127.057404 32.0 135.043793 10.0 153.0905 21.0 156.582306 11.0 171.087296 15.0 171.101196 82.0 189.573303 10.0 197.129395 14.0 215.009201 131.0 215.0923 76.0 215.127899 25.0 215.159897 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337694 PEPMASS=564.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304975 Harmane (delta mass: 383.1453 Da; putative annotation: N/A; putative formula: C16H17N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:3749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337694 SCANS=16155 74.024902 13.0 93.035202 47.0 119.051102 46.0 120.046303 87.0 120.054199 13.0 121.0494 38.0 126.015099 36.0 126.976501 11.0 127.023102 19.0 136.077499 18.0 138.0569 15.0 140.4505 11.0 163.041306 63.0 164.036194 72.0 164.044495 32.0 165.039703 29.0 173.076401 39.0 174.079803 13.0 180.067795 999.0 181.071198 455.0 267.119293 33.0 268.123291 35.0 297.664307 10.0 301.122711 21.0 311.146301 24.0 312.147614 29.0 338.121002 28.0 339.12381 68.0 356.169312 21.0 382.148407 17.0 383.149902 13.0 475.178406 31.0 476.210907 19.0 519.233887 10.0 520.234924 206.0 564.225525 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337695 PEPMASS=359.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ362852 Bromazepam|7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one (delta mass: 45.265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_10:scan:24179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337695 SCANS=16156 313.246307 404.0 313.246307 748.0 313.249115 617.0 313.2547 999.0 313.257507 681.0 313.260315 585.0 314.003204 375.0 314.256592 64.0 316.075897 137.0 331.249908 986.0 332.262695 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337696 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 386.1368 Da; putative annotation: N/A; putative formula: C14H30N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337696 SCANS=16157 57.033901 29.0 59.013199 999.0 71.013 503.0 72.9925 43.0 73.029198 22.0 83.013397 51.0 85.028801 105.0 89.024101 377.0 95.0131 45.0 101.0243 361.0 113.024498 198.0 119.034698 130.0 123.0084 25.0 137.025101 22.0 138.0327 44.0 139.003906 64.0 151.003693 105.0 153.019501 108.0 153.055298 48.0 158.037994 27.0 159.045502 49.0 160.052307 52.0 161.024597 49.0 166.026398 582.0 167.035706 22.0 173.059906 43.0 174.031998 21.0 175.039703 79.0 175.077194 50.0 181.051102 876.0 187.039902 22.0 189.055405 24.0 190.062302 53.0 203.035706 250.0 204.044296 21.0 205.087097 87.0 217.050507 64.0 218.0578 391.0 219.065094 41.0 233.082993 607.0 338.078613 27.0 339.087402 39.0 354.110596 26.0 355.08551 108.0 370.104492 63.0 385.128906 323.0 397.130005 74.0 415.136505 160.0 433.153015 21.0 595.204712 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337697 PEPMASS=281.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337697 SCANS=16158 82.031303 68.0 110.025703 316.0 200.056305 533.0 243.063004 999.0 281.045807 126.0 281.247711 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337698 PEPMASS=805.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 626.314 Da; putative annotation: N/A; putative formula: C26H54N6O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337698 SCANS=16159 59.0131 999.0 60.086201 262.0 61.3106 323.0 62.195499 269.0 63.6436 280.0 66.328102 346.0 67.339699 297.0 68.220497 312.0 71.013298 763.0 73.719299 292.0 80.600304 320.0 81.262398 287.0 83.239403 342.0 89.0242 410.0 91.892799 519.0 95.268097 284.0 101.0243 396.0 113.0242 613.0 122.580299 342.0 131.826706 330.0 165.560104 367.0 179.055603 370.0 248.564194 423.0 274.49231 333.0 297.089294 386.0 330.124786 393.0 454.704193 394.0 466.407501 361.0 668.226929 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337699 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 41.9881 Da; putative annotation: N/A; putative formula: C5H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337699 SCANS=16160 51.8582 33.0 55.118 39.0 59.013 401.0 65.3806 44.0 67.253098 34.0 69.256203 45.0 71.013298 319.0 72.044701 119.0 73.874496 39.0 76.2883 50.0 85.028999 94.0 89.024002 97.0 101.0242 107.0 103.105499 43.0 114.0196 112.0 121.029503 98.0 122.219902 47.0 148.285202 46.0 149.024704 158.0 169.545197 49.0 192.066406 111.0 194.103394 999.0 216.084305 225.0 229.205795 58.0 236.114105 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337700 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Acetyl-3-hydroxy-5-methylphenyl .beta.-D-glucopyranoside (delta mass: 4.3915 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S048:scan:8111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337700 SCANS=16161 108.047401 143.0 113.025803 59.0 123.047096 163.0 135.044403 129.0 150.057007 90.0 151.0616 91.0 152.071304 23.0 162.059402 105.0 165.056198 549.0 175.021805 99.0 175.033203 24.0 193.038193 103.0 193.061905 204.0 243.122803 29.0 273.020508 286.0 325.100311 33.0 326.096313 383.0 326.168488 33.0 327.060913 300.0 327.107391 999.0 328.010712 100.0 328.089294 99.0 328.110504 748.0 329.045288 100.0 329.096008 466.0 329.119598 100.0 329.164093 167.0 330.085999 317.0 330.115112 201.0 330.158997 50.0 331.072388 201.0 331.083313 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337701 PEPMASS=226.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 137.0456 Da; putative annotation: N/A; putative formula: C3H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337701 SCANS=16162 58.005199 100.0 58.005402 168.0 58.0056 209.0 58.005798 156.0 58.006001 88.0 59.012699 107.0 59.013 317.0 59.013199 546.0 59.013401 720.0 59.013599 569.0 59.013802 334.0 59.014 112.0 71.012703 123.0 71.013 399.0 71.013298 721.0 71.013603 999.0 71.013802 842.0 71.014099 508.0 71.014397 198.0 72.992104 71.0 72.992401 158.0 72.992699 253.0 72.992996 272.0 72.993301 183.0 72.993599 94.0 85.028603 68.0 85.028999 141.0 85.029297 219.0 85.029701 216.0 85.030098 139.0 85.030502 67.0 89.023697 86.0 89.024101 149.0 89.024498 192.0 89.024902 149.0 89.025299 87.0 95.014 64.0 101.023399 65.0 101.023903 121.0 101.0243 169.0 101.024803 143.0 101.025299 86.0 126.903603 200.0 126.904297 370.0 126.904999 519.0 126.905602 442.0 126.906303 270.0 126.906998 112.0 224.802505 76.0 224.804092 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337702 PEPMASS=501.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 148.1182 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337702 SCANS=16163 225.086502 223.0 353.189087 699.0 457.2341 318.0 483.287903 899.0 501.30719 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337703 PEPMASS=429.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 236.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S023:scan:16497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337703 SCANS=16164 101.023903 150.0 103.003403 137.0 104.006897 14.0 113.023903 336.0 114.026802 34.0 115.003098 25.0 119.035301 16.0 131.034698 145.0 132.040802 30.0 133.015396 68.0 149.0448 29.0 157.014099 67.0 163.024994 42.0 164.027603 11.0 175.024094 111.0 176.028305 20.0 182.097794 14.0 192.436203 36.0 193.035004 730.0 193.766006 11.0 193.828903 24.0 194.0392 189.0 195.038803 69.0 196.040604 14.0 208.077194 42.0 209.079605 18.0 345.1297 29.0 347.148102 13.0 384.912292 18.0 385.913086 23.0 386.122498 793.0 387.127197 523.0 388.088593 13.0 388.127106 127.0 389.134796 26.0 423.108887 16.0 425.093414 73.0 425.164093 25.0 427.111694 121.0 427.198914 101.0 427.781494 222.0 428.12439 41.0 428.167114 20.0 428.196014 38.0 428.779114 68.0 428.925415 10.0 429.128113 999.0 429.66449 54.0 429.957794 18.0 429.989197 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337704 PEPMASS=234.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_2:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337704 SCANS=16165 58.0289 82.0 80.049202 28.0 81.0336 79.0 82.028503 24.0 90.709396 13.0 101.9235 18.0 108.044403 22.0 110.052597 15.0 110.060303 196.0 122.059601 14.0 124.031799 11.0 124.039803 115.0 137.047607 80.0 144.943604 11.0 150.055298 20.0 152.071198 999.0 152.085602 16.0 166.050598 210.0 184.462997 10.0 190.050598 28.0 190.086304 11.0 190.106003 14.0 190.123199 37.0 216.065399 19.0 221.238907 17.0 234.040405 17.0 234.0504 14.0 234.075195 90.0 234.113907 180.0 234.156601 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337705 PEPMASS=365.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 172.037 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337705 SCANS=16166 58.834702 217.0 59.0126 317.0 68.996803 466.0 70.855301 440.0 71.012497 624.0 72.991898 329.0 73.027901 328.0 83.012802 313.0 85.028297 764.0 87.007698 458.0 88.493301 263.0 95.012398 261.0 98.392998 237.0 99.8657 231.0 101.023804 232.0 102.493401 215.0 111.007202 380.0 113.022903 999.0 123.989899 205.0 129.018005 536.0 131.033295 386.0 139.002502 303.0 139.600006 251.0 158.275803 233.0 158.291107 257.0 175.023895 374.0 273.26709 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337706 PEPMASS=675.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 338.0915 Da; putative annotation: N/A; putative formula: C19H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.40.HWS2_neg:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337706 SCANS=16167 119.049698 97.0 155.033493 16.0 163.039993 651.0 164.042999 56.0 173.0457 29.0 191.056107 142.0 192.059204 13.0 337.09259 999.0 338.095795 157.0 339.097809 36.0 515.189026 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337707 PEPMASS=937.636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 768.5852 Da; putative annotation: N/A; putative formula: C55H76O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_43:scan:25681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337707 SCANS=16168 151.038193 999.0 878.65979 394.0 891.639893 930.0 892.641174 420.0 921.629395 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337708 PEPMASS=795.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 129.9641 Da; putative annotation: N/A; putative formula: C4H3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_13:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337708 SCANS=16169 161.045502 377.0 281.089996 853.0 341.107391 160.0 341.107391 507.0 341.113312 470.0 344.165985 41.0 384.418701 97.0 384.440491 104.0 425.129395 283.0 425.132599 317.0 425.132599 406.0 467.077698 346.0 467.112 201.0 503.156891 373.0 503.156891 473.0 544.975403 45.0 545.164612 634.0 545.168274 328.0 545.168274 485.0 545.17572 839.0 545.17572 999.0 546.163025 425.0 546.166687 257.0 546.174072 41.0 546.181519 346.0 547.046997 328.0 551.45929 37.0 587.18042 510.0 628.909485 41.0 629.124695 402.0 629.136597 436.0 665.206116 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337709 PEPMASS=239.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337709 SCANS=16170 59.012699 616.0 71.012703 622.0 71.481796 149.0 72.991997 292.0 75.887199 158.0 76.663803 144.0 83.75 160.0 85.028397 207.0 87.007698 999.0 89.023102 463.0 89.973297 158.0 95.8965 163.0 99.0075 500.0 101.023399 844.0 103.002701 436.0 113.0233 616.0 115.002502 243.0 115.056503 156.0 115.399803 166.0 117.018204 393.0 119.033798 193.0 121.4823 143.0 129.018204 491.0 131.033493 155.0 133.013596 154.0 141.018204 318.0 148.990097 170.0 149.008301 292.0 153.618393 151.0 159.028702 457.0 163.023804 190.0 173.087097 167.0 175.024704 199.0 177.0392 313.0 178.907303 184.0 216.634903 447.0 221.0298 820.0 239.0401 614.0 239.077103 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337710 PEPMASS=633.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337710 SCANS=16171 81.034599 29.0 83.050201 177.0 93.034599 102.0 107.0504 13.0 109.029602 78.0 111.045197 184.0 121.029602 999.0 121.033501 16.0 123.045197 242.0 127.040199 13.0 137.024506 98.0 147.045197 20.0 147.918396 14.0 147.936996 11.0 155.035095 128.0 173.097305 57.0 189.092102 66.0 199.076706 16.0 202.050201 17.0 202.078796 204.0 202.096695 14.0 202.100998 22.0 215.071304 18.0 217.086899 21.0 243.066299 15.0 261.076996 41.0 373.129211 25.0 405.118988 107.0 423.130402 10.0 495.164612 13.0 511.160889 63.0 527.155884 237.0 633.197327 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337711 PEPMASS=454.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 18.0086 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337711 SCANS=16172 119.052101 194.0 119.063202 34.0 121.0308 238.0 145.029297 19.0 145.036407 56.0 161.022507 59.0 181.546204 42.0 238.095306 95.0 290.185394 473.0 316.1539 41.0 316.168396 999.0 316.189209 41.0 332.199402 478.0 332.218414 141.0 333.2146 85.0 412.097412 31.0 436.220703 725.0 436.239685 337.0 437.235504 161.0 454.141602 99.0 454.213806 165.0 454.245911 49.0 454.258911 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337712 PEPMASS=519.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 368.2713 Da; putative annotation: N/A; putative formula: C25H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337712 SCANS=16173 55.017502 69.0 59.012501 696.0 71.008499 83.0 71.012299 908.0 71.048798 591.0 72.991699 307.0 73.027901 184.0 83.012299 194.0 85.028099 584.0 87.007301 111.0 89.022903 670.0 91.798698 93.0 95.012497 64.0 97.028099 63.0 99.007301 335.0 101.022903 886.0 109.028 167.0 113.023102 711.0 119.033401 267.0 123.044098 77.0 133.028397 114.0 135.0439 999.0 137.023605 63.0 143.033707 97.0 145.028305 135.0 149.095901 764.0 161.023407 610.0 161.044495 390.0 175.038406 98.0 179.034103 301.0 195.064407 67.0 197.044693 162.0 201.055695 74.0 219.065903 59.0 267.065613 94.0 282.089386 86.0 293.045593 63.0 295.061493 72.0 297.112701 80.0 311.057404 69.0 322.034698 69.0 323.096588 116.0 335.239685 81.0 337.253113 86.0 339.049805 127.0 353.247589 171.0 365.246002 75.0 385.275787 365.0 405.266907 251.0 519.332825 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337713 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-HYDROXYPHENYLACETATE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6572:scan:4742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337713 SCANS=16174 57.0341 80.0 59.013401 151.0 71.013603 81.0 73.029198 68.0 79.957298 111.0 80.964996 416.0 83.050201 78.0 85.029297 60.0 96.960098 138.0 97.029602 61.0 107.050201 62.0 109.029503 86.0 109.065697 74.0 111.044899 103.0 123.081802 70.0 135.081604 82.0 136.016998 64.0 149.060593 58.0 151.0401 407.0 151.076401 69.0 170.004593 77.0 173.098099 66.0 205.123505 76.0 215.108002 84.0 227.071594 67.0 241.122604 59.0 243.102493 59.0 253.159195 95.0 255.138199 98.0 257.118805 76.0 269.11911 63.0 271.0979 128.0 271.132812 223.0 271.170288 317.0 273.149902 88.0 287.093506 96.0 287.129486 89.0 287.165497 87.0 297.113586 146.0 297.150299 316.0 315.088409 105.0 315.124115 435.0 315.159912 547.0 315.196014 71.0 329.139496 65.0 344.127411 102.0 359.079102 231.0 359.115997 725.0 359.150696 999.0 359.187714 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337714 PEPMASS=278.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 99.0681 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS264:Volunteer1_RBC_0h_NEG:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337714 SCANS=16175 96.081001 53.0 96.081703 80.0 96.082397 84.0 96.083199 61.0 101.023903 67.0 101.024696 89.0 101.025497 80.0 101.026199 48.0 109.910797 44.0 109.911697 56.0 109.912598 51.0 116.069099 142.0 116.07 460.0 116.070999 826.0 116.071899 999.0 116.072899 849.0 116.073799 490.0 116.074699 163.0 158.076996 67.0 158.078506 300.0 158.080002 645.0 158.081497 899.0 158.082993 876.0 158.084595 592.0 158.086105 251.0 158.087601 41.0 188.087799 135.0 188.089798 289.0 188.091705 402.0 188.093704 391.0 188.095596 263.0 188.097595 111.0 197.804703 58.0 197.806793 110.0 197.808899 133.0 197.811005 110.0 197.813095 60.0 200.089203 40.0 200.0914 57.0 200.093506 56.0 218.099396 48.0 218.101807 71.0 218.104202 71.0 218.106705 45.0 230.096695 91.0 230.099304 185.0 230.102005 248.0 230.104599 231.0 230.107193 146.0 230.109894 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337715 PEPMASS=455.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 97.9976 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D8_678:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337715 SCANS=16176 57.033699 24.0 57.069302 16.0 59.0131 222.0 71.013199 141.0 72.9925 37.0 73.029099 26.0 75.008102 397.0 80.561203 18.0 85.0289 57.0 87.008202 37.0 89.024002 91.0 97.029198 19.0 99.007896 27.0 101.0242 78.0 113.024498 30.0 119.035202 28.0 129.019302 85.0 131.035004 27.0 141.0177 27.0 155.319397 17.0 157.011902 42.0 159.030106 32.0 177.040497 30.0 195.050995 86.0 196.298996 19.0 217.032593 146.0 289.695099 17.0 313.545288 18.0 357.103699 845.0 357.150085 21.0 365.112915 19.0 379.08551 999.0 379.13501 28.0 455.101593 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337716 PEPMASS=165.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybenzaldehyde (delta mass: 43.9999 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337716 SCANS=16177 53.483101 14.0 65.038101 40.0 67.017601 16.0 67.558701 15.0 69.304199 81.0 83.315498 13.0 93.033203 779.0 94.028503 94.0 95.209999 15.0 96.7771 26.0 96.782402 24.0 103.519897 15.0 108.020401 35.0 108.935799 18.0 109.027901 40.0 111.007301 16.0 119.048798 20.0 121.028099 244.0 121.039101 999.0 121.063904 19.0 122.023003 38.0 129.961807 14.0 136.014893 25.0 136.039093 73.0 136.931198 17.0 137.023102 143.0 137.059097 26.0 165.0177 109.0 165.029602 64.0 165.054398 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337717 PEPMASS=619.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 276.0754 Da; putative annotation: N/A; putative formula: C14H16N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337717 SCANS=16178 51.904202 159.0 53.751598 138.0 59.012199 602.0 63.146 165.0 70.398102 164.0 71.012199 524.0 72.6465 146.0 73.027702 161.0 89.022697 655.0 98.859398 183.0 101.022697 563.0 119.033401 299.0 145.060898 187.0 157.086197 325.0 192.147507 194.0 195.065994 374.0 247.949402 169.0 255.134903 256.0 301.109985 292.0 343.118713 214.0 374.13739 412.0 389.160706 991.0 396.776886 210.0 411.144501 431.0 551.21167 999.0 573.192688 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337718 PEPMASS=585.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 416.0744 Da; putative annotation: Polystachoside; putative formula: C20H16O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337718 SCANS=16179 63.022598 71.0 65.0019 131.0 70.100998 19.0 83.012398 56.0 93.033302 34.0 95.012299 21.0 107.012398 108.0 109.028 40.0 119.0121 10.0 121.028 89.0 123.007202 41.0 125.022903 32.0 139.039001 13.0 149.022995 11.0 151.002197 278.0 163.002304 24.0 165.017502 11.0 166.997498 15.0 169.013107 57.0 178.997299 115.0 182.020798 33.0 197.044403 45.0 211.039505 10.0 227.034393 15.0 229.049698 10.0 243.065399 17.0 243.121704 12.0 245.045502 21.0 255.029099 25.0 271.024506 31.0 273.040497 19.0 283.047089 13.0 300.027008 29.0 301.035004 999.0 433.077789 20.0 585.089294 104.0 585.253723 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337719 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1597 Da; putative annotation: Maltotriose - 40.0 eV; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_Pooled_T10_NEG:scan:4966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337719 SCANS=16180 59.012501 127.0 59.012901 212.0 59.013401 254.0 59.013802 184.0 71.011703 138.0 71.012299 430.0 71.012901 752.0 71.013397 999.0 71.014 797.0 71.014603 470.0 71.015099 164.0 73.028702 158.0 73.029297 184.0 73.0299 130.0 83.013397 164.0 83.014099 156.0 85.028397 134.0 85.029198 198.0 85.0299 181.0 89.023102 183.0 89.023903 292.0 89.024696 307.0 89.025497 204.0 97.028503 191.0 97.029404 246.0 97.030296 189.0 101.021698 149.0 101.022697 357.0 101.023697 583.0 101.024597 654.0 101.025597 453.0 101.026497 241.0 113.022797 155.0 113.024002 235.0 113.025101 222.0 113.026299 139.0 143.035599 114.0 161.041794 299.0 161.043701 509.0 161.0457 642.0 161.047607 486.0 161.049606 280.0 179.051697 139.0 179.054001 238.0 179.056305 302.0 179.058594 230.0 179.060806 133.0 221.063705 129.0 221.066803 168.0 221.069901 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337720 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 648.2131 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337720 SCANS=16181 50.408901 92.0 50.469898 105.0 53.2108 125.0 53.972 110.0 56.0742 107.0 58.3274 103.0 59.012402 271.0 71.012299 282.0 85.028 121.0 87.007301 165.0 89.023003 547.0 96.9589 999.0 98.754997 124.0 101.022797 261.0 104.436401 113.0 104.752403 137.0 111.405403 157.0 113.023399 431.0 132.0793 139.0 143.034103 231.0 161.044601 218.0 167.020294 224.0 179.055298 352.0 186.451508 153.0 232.259506 131.0 333.565613 150.0 383.114594 238.0 668.031189 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337721 PEPMASS=827.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 486.1575 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337721 SCANS=16182 83.0131 50.0 85.029198 78.0 87.008598 47.0 89.024101 294.0 95.013496 81.0 97.029198 90.0 101.0243 488.0 104.958199 36.0 112.636299 36.0 113.024399 999.0 119.035004 250.0 125.024399 220.0 126.4254 42.0 131.035202 50.0 143.035294 227.0 159.029999 49.0 161.045502 919.0 179.056396 961.0 221.066696 394.0 221.854202 43.0 263.078003 78.0 323.099091 233.0 341.109497 255.0 378.661499 41.0 383.119598 447.0 424.05661 41.0 545.171814 359.0 569.174988 49.0 587.179993 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337722 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.1159 Da; putative annotation: Aucubin; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F5:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337722 SCANS=16183 55.581799 86.0 60.9184 67.0 61.176998 86.0 70.135696 74.0 71.013496 136.0 75.674698 72.0 75.8657 79.0 89.023201 73.0 100.847504 86.0 101.023903 95.0 112.693901 84.0 131.749893 70.0 137.024399 174.0 138.031601 168.0 139.040405 123.0 153.055893 201.0 166.998901 120.0 168.042801 368.0 181.014694 100.0 181.051407 100.0 182.022202 315.0 183.065903 999.0 186.966705 88.0 197.045593 717.0 198.335403 83.0 326.063995 84.0 341.087708 415.0 342.711395 90.0 525.16217 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337723 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 148.0732 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337723 SCANS=16184 53.634602 140.0 59.012501 999.0 65.314201 130.0 70.526802 271.0 71.012398 512.0 72.991798 165.0 74.172699 143.0 89.023399 357.0 96.779404 156.0 101.022903 344.0 113.594704 160.0 119.033699 218.0 133.013 223.0 165.075897 338.0 265.400513 139.0 321.546692 156.0 327.092987 263.0 327.129303 722.0 327.216888 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337724 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0479 Da; putative annotation: HYDROXYPHENYLLACTIC ACID; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337724 SCANS=16185 51.716499 45.0 56.130001 60.0 59.013599 154.0 71.525803 47.0 75.008499 117.0 78.958504 59.0 85.029297 245.0 89.024101 71.0 91.753799 52.0 93.058098 70.0 95.013496 60.0 99.008797 103.0 103.003502 100.0 113.024498 788.0 117.019501 60.0 119.050102 409.0 145.061996 206.0 163.039902 999.0 163.075699 74.0 175.024704 233.0 193.034897 452.0 235.1465 60.0 247.690201 62.0 247.716003 56.0 259.061188 104.0 259.098602 234.0 339.058014 410.0 339.111298 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337725 PEPMASS=665.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 486.3566 Da; putative annotation: N/A; putative formula: C28H54O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337725 SCANS=16186 59.012402 178.0 63.5485 104.0 67.565804 872.0 71.012497 283.0 71.458504 105.0 80.759399 96.0 89.023102 465.0 101.023102 286.0 112.9002 113.0 112.984398 112.0 113.023399 174.0 118.553802 118.0 119.034203 133.0 147.839996 112.0 161.044998 151.0 179.055298 228.0 466.665314 120.0 594.524475 115.0 619.407715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337726 PEPMASS=729.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.3252 Da; putative annotation: N/A; putative formula: C30H48O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337726 SCANS=16187 51.3783 11.0 58.004501 14.0 59.012501 286.0 65.812599 15.0 69.246002 21.0 71.008797 23.0 71.012497 377.0 73.028099 130.0 80.264503 13.0 83.012299 18.0 85.028099 165.0 89.022903 114.0 95.012299 15.0 99.007401 55.0 101.016403 25.0 101.023102 467.0 103.038803 82.0 104.070702 12.0 105.761398 11.0 113.0233 223.0 119.0336 31.0 125.023399 14.0 127.039001 16.0 143.0336 47.0 159.029007 72.0 161.044495 355.0 163.060104 40.0 179.518204 11.0 190.743195 13.0 197.235199 12.0 221.065308 39.0 537.306824 192.0 683.365417 999.0 729.365784 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337727 PEPMASS=250.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 99.0329 Da; putative annotation: N/A; putative formula: C4H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337727 SCANS=16188 57.0336 182.0 58.028801 78.0 59.012798 499.0 68.994698 85.0 71.012802 699.0 72.992104 163.0 73.028503 286.0 74.023598 76.0 75.007797 234.0 78.917801 135.0 80.964203 314.0 83.012802 81.0 85.028503 455.0 87.007797 999.0 89.023399 932.0 96.959 194.0 97.028503 200.0 98.023697 99.0 99.007698 155.0 99.044098 80.0 100.039398 495.0 101.023399 424.0 109.028503 98.0 111.007698 158.0 112.984596 323.0 113.023499 379.0 115.002502 180.0 116.034302 305.0 125.023399 88.0 127.039299 102.0 128.034195 155.0 129.018402 702.0 133.013199 204.0 134.046402 760.0 139.039093 84.0 143.034103 229.0 144.029205 84.0 162.077606 90.0 169.050095 91.0 184.060898 85.0 189.039398 80.0 204.087097 172.0 218.066696 130.0 249.0065 76.0 249.061493 415.0 249.098907 277.0 250.038696 122.0 250.059296 183.0 250.071793 79.0 250.093094 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337728 PEPMASS=753.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 574.1766 Da; putative annotation: N/A; putative formula: C36H18N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337728 SCANS=16189 59.012901 604.0 63.728802 243.0 66.175003 185.0 71.012802 360.0 71.184303 222.0 73.028503 260.0 88.875504 212.0 89.023499 428.0 97.028198 255.0 101.023499 843.0 113.023499 389.0 128.034698 677.0 143.033997 279.0 161.044693 999.0 202.381897 220.0 221.067001 594.0 396.201508 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337729 PEPMASS=591.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 412.2452 Da; putative annotation: N/A; putative formula: C26H38P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337729 SCANS=16190 52.2612 92.0 54.1031 97.0 54.338402 93.0 54.3577 92.0 55.980499 93.0 57.275799 107.0 57.318001 95.0 58.228802 98.0 59.013 459.0 64.243103 120.0 66.036102 99.0 67.566704 101.0 71.0131 403.0 73.028702 152.0 76.896797 97.0 79.081001 107.0 85.028999 151.0 89.023903 347.0 91.912804 142.0 93.947998 110.0 96.708298 110.0 101.024002 318.0 104.9077 110.0 105.317497 107.0 106.694702 123.0 112.985497 457.0 113.024399 319.0 126.221901 119.0 131.034698 157.0 151.723206 119.0 161.045502 202.0 174.955597 335.0 185.1091 126.0 187.645996 124.0 197.862793 119.0 201.113693 124.0 253.093002 597.0 290.903687 126.0 291.196686 214.0 294.906311 121.0 309.206787 999.0 310.211212 240.0 311.223389 184.0 327.0242 139.0 339.110504 130.0 441.983002 116.0 506.938507 130.0 507.02829 150.0 545.295471 265.0 561.216919 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337730 PEPMASS=424.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 263.1371 Da; putative annotation: N/A; putative formula: C11H21NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C5:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337730 SCANS=16191 59.013302 112.0 62.0345 53.0 64.279404 53.0 71.013397 271.0 73.028999 208.0 77.975304 69.0 78.493896 58.0 85.029099 170.0 89.0242 84.0 101.0243 500.0 112.9067 65.0 113.024597 202.0 118.882103 54.0 159.030106 70.0 161.045593 272.0 165.055603 78.0 194.066696 78.0 241.832596 63.0 249.134796 823.0 249.583206 72.0 381.177185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337731 PEPMASS=932.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 783.2497 Da; putative annotation: N/A; putative formula: C38H45N3O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337731 SCANS=16192 71.012802 610.0 73.028397 462.0 85.028397 521.0 89.023201 617.0 97.028503 172.0 101.023201 493.0 101.711502 179.0 113.0233 904.0 127.535599 175.0 128.034103 510.0 130.648102 187.0 131.034103 999.0 140.690201 176.0 149.044098 213.0 191.053894 202.0 198.973007 195.0 211.684006 170.0 218.270706 196.0 246.318298 166.0 280.422485 182.0 536.166809 202.0 684.245422 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337732 PEPMASS=395.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337732 SCANS=16193 53.3885 127.0 59.012798 403.0 71.012901 999.0 85.028297 411.0 87.007896 163.0 89.023499 989.0 94.028801 580.0 96.181297 134.0 113.023598 830.0 127.0392 222.0 128.034302 237.0 128.374603 145.0 131.033707 331.0 173.044693 298.0 173.092606 249.0 215.056503 227.0 233.065094 161.0 314.3797 142.0 318.953796 159.0 335.108002 139.0 336.748413 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337733 PEPMASS=451.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 270.1006 Da; putative annotation: N/A; putative formula: C15H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:6692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337733 SCANS=16194 59.012901 828.0 59.616199 584.0 71.0131 999.0 72.603798 570.0 89.022903 771.0 90.038597 615.0 96.069901 615.0 101.023201 651.0 108.725601 566.0 114.054901 896.0 130.346893 712.0 181.073502 633.0 243.278107 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337734 PEPMASS=369.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Da:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337734 SCANS=16195 61.987598 999.0 63.9617 64.0 64.969498 46.0 112.985802 18.0 139.994003 49.0 141.001602 245.0 164.075104 68.0 164.927399 144.0 170.987305 14.0 174.9561 65.0 198.059402 214.0 198.076004 12.0 205.009094 33.0 216.990494 33.0 225.015305 38.0 240.1073 36.0 240.990204 12.0 244.985306 48.0 245.021805 28.0 248.998306 30.0 262.995392 12.0 264.990204 51.0 268.982513 16.0 269.007202 11.0 284.096313 436.0 284.128113 14.0 284.996613 17.0 285.099915 48.0 288.990997 36.0 308.996094 11.0 328.979401 57.0 368.981415 38.0 369.073486 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337735 PEPMASS=1145.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Genipin 1-gentiobioside (delta mass: 596.2115 Da; putative annotation: N/A; putative formula: C29H40O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337735 SCANS=16196 70.2556 16.0 85.029404 20.0 89.0242 13.0 101.0243 219.0 102.025299 21.0 102.038101 22.0 107.048103 14.0 111.0466 11.0 113.025803 15.0 119.0336 15.0 122.891197 17.0 123.045601 380.0 124.0513 14.0 135.047501 12.0 135.635803 16.0 139.0177 19.0 140.9953 31.0 142.997192 12.0 147.043503 36.0 157.010101 17.0 161.046402 17.0 175.045303 62.0 179.054993 48.0 191.0298 15.0 193.049393 25.0 203.023102 17.0 203.074707 11.0 204.983795 17.0 205.048004 40.0 207.065903 208.0 222.112 12.0 223.069305 11.0 224.079102 14.0 224.869705 17.0 225.076996 999.0 226.080399 10.0 272.134308 21.0 278.727203 17.0 300.088715 15.0 323.098602 20.0 363.054504 11.0 376.086792 11.0 517.164001 28.0 549.184082 428.0 550.171875 18.0 595.237915 19.0 623.078125 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337736 PEPMASS=323.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 120.0629 Da; putative annotation: N/A; putative formula: C2H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337736 SCANS=16197 59.013699 30.0 71.013802 25.0 73.029602 16.0 83.013901 11.0 93.034798 16.0 101.0243 24.0 111.008904 12.0 113.024696 12.0 117.034599 14.0 119.050301 999.0 119.055397 27.0 129.019699 19.0 145.029495 35.0 147.907303 19.0 147.916794 28.0 147.925995 20.0 147.936096 17.0 161.045502 34.0 162.048904 14.0 163.0401 565.0 163.048798 26.0 173.500198 14.0 187.041107 12.0 189.056198 16.0 202.078796 319.0 202.095901 87.0 202.1008 47.0 277.128815 35.0 278.132111 16.0 279.134613 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337737 PEPMASS=297.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 68.1248 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project12_P1_A_243e12f7-e83a-4efa-ab7d-520c206d67b9_L_004_Neg_19Oct18_Brandi-WCSH7803:scan:3819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337737 SCANS=16198 183.183701 108.0 213.345703 226.0 214.4104 328.0 215.046295 451.0 227.303299 332.0 229.037094 999.0 235.133606 97.0 253.149994 91.0 279.163696 467.0 280.132294 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337738 PEPMASS=181.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 92.0682 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337738 SCANS=16199 55.018902 55.0 57.0345 29.0 58.0061 40.0 59.013901 538.0 69.034798 27.0 71.014 719.0 72.993301 39.0 73.029701 185.0 82.029999 31.0 83.014 42.0 85.029701 85.0 87.008698 15.0 89.024597 312.0 97.029602 32.0 101.024597 367.0 113.024399 56.0 115.040199 24.0 119.035202 71.0 131.035507 28.0 149.045807 14.0 161.045197 11.0 163.061203 62.0 181.066299 999.0 181.091507 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337739 PEPMASS=379.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S5p:scan:3738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337739 SCANS=16200 59.012402 355.0 61.986801 197.0 68.151299 84.0 70.005302 153.0 71.012398 299.0 72.634003 71.0 89.023102 620.0 92.289497 86.0 109.454903 82.0 113.022903 164.0 119.033699 162.0 135.486496 86.0 179.055099 801.0 317.176605 120.0 343.213715 107.0 361.167114 316.0 364.154114 91.0 379.180511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337740 PEPMASS=959.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 810.4422 Da; putative annotation: N/A; putative formula: C36H62N10O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:2697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337740 SCANS=16201 71.012703 578.0 73.983299 418.0 78.958801 482.0 89.023003 999.0 101.023598 735.0 106.728897 525.0 109.616997 497.0 113.023399 678.0 131.033401 814.0 261.604889 550.0 338.217194 517.0 477.396912 506.0 515.578674 595.0 739.183716 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337741 PEPMASS=511.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:8403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337741 SCANS=16202 50.9063 90.0 53.799301 89.0 59.013 534.0 60.585201 108.0 71.013199 397.0 77.254097 99.0 77.316704 117.0 83.572998 110.0 89.023903 999.0 90.8237 117.0 91.9133 144.0 92.717598 95.0 100.106598 96.0 101.024101 333.0 105.222099 122.0 113.024399 239.0 125.024498 206.0 131.034698 239.0 134.993607 143.0 149.045395 480.0 151.653503 127.0 169.014206 274.0 179.055801 264.0 191.056 246.0 199.882507 126.0 202.563004 106.0 238.306702 121.0 243.177597 110.0 287.14389 124.0 445.230408 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337742 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU087451 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 282.0383 Da; putative annotation: N/A; putative formula: C13H14O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337742 SCANS=16203 55.0182 12.0 59.013199 409.0 63.0233 11.0 65.002701 12.0 68.997398 13.0 71.013397 146.0 72.992599 11.0 73.028999 29.0 83.013397 39.0 85.029099 71.0 87.008202 11.0 89.023903 12.0 93.034401 738.0 95.013802 29.0 99.008598 15.0 101.0243 120.0 107.013603 23.0 107.050301 13.0 108.0215 19.0 109.029602 13.0 113.024597 43.0 119.049698 14.0 121.029297 25.0 121.065903 157.0 133.029495 50.0 135.045197 14.0 136.016602 34.0 137.024399 692.0 147.045502 22.0 149.024399 36.0 151.003494 70.0 163.0401 12.0 165.055695 505.0 175.039993 24.0 199.040298 22.0 201.019196 17.0 217.0504 14.0 227.0354 33.0 241.051605 12.0 255.0298 28.0 256.037689 56.0 281.066589 739.0 283.024506 16.0 284.000488 14.0 284.032593 568.0 285.040497 589.0 315.012299 12.0 329.1362 12.0 429.118896 62.0 447.138885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337743 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 104.0632 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337743 SCANS=16204 57.033501 250.0 59.012798 764.0 69.033798 216.0 71.012604 694.0 72.992203 835.0 73.028603 709.0 75.007698 732.0 83.0131 188.0 83.049202 177.0 85.028503 557.0 87.007599 497.0 87.044098 210.0 89.023499 301.0 93.033897 208.0 95.049301 241.0 97.028702 383.0 99.007797 349.0 99.044403 477.0 101.023804 218.0 109.028503 206.0 109.064903 244.0 111.008003 180.0 111.044403 250.0 113.023697 285.0 115.038902 279.0 121.065498 222.0 123.044502 300.0 125.023697 171.0 125.060097 246.0 127.039398 238.0 129.0186 186.0 131.034607 166.0 135.044998 259.0 137.059998 292.0 139.0392 203.0 141.055099 186.0 147.081299 160.0 151.039398 169.0 151.076004 231.0 153.055298 246.0 155.034302 216.0 161.097397 199.0 177.054092 162.0 179.070801 272.0 191.071396 182.0 209.083298 170.0 225.780396 250.0 413.137299 212.0 427.158295 175.0 445.166504 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337744 PEPMASS=209.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxyphenylacetic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337744 SCANS=16205 73.8983 28.0 79.053703 53.0 81.032898 262.0 82.028297 38.0 84.0439 34.0 92.994102 29.0 93.032898 195.0 95.0121 33.0 99.007103 51.0 105.032799 31.0 106.040604 48.0 107.035698 27.0 109.028 104.0 119.0485 119.0 121.027802 83.0 121.064102 248.0 123.043602 730.0 123.065903 43.0 123.080399 42.0 125.000603 46.0 125.023598 30.0 126.018204 42.0 133.063904 168.0 137.023193 66.0 137.059402 53.0 137.096298 39.0 141.090805 35.0 145.007202 55.0 147.043793 45.0 149.022797 33.0 150.031097 53.0 152.029694 48.0 165.0177 33.0 165.054398 999.0 165.090897 207.0 165.1026 131.0 166.050201 124.0 167.033096 28.0 167.053207 392.0 167.082596 35.0 171.676407 27.0 173.059494 64.0 191.0336 39.0 191.071106 29.0 194.020996 202.0 194.057602 95.0 209.045807 511.0 209.064194 98.0 209.078995 217.0 209.1306 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337745 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_35NEG:scan:5613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337745 SCANS=16206 50.897202 40.0 52.73 44.0 53.855598 43.0 59.176601 40.0 71.014099 97.0 72.993599 251.0 85.011902 51.0 85.029999 255.0 89.024803 59.0 95.014198 79.0 96.960701 55.0 96.9702 69.0 101.024902 95.0 103.003899 49.0 103.5765 48.0 105.986504 50.0 113.025299 532.0 126.636597 57.0 131.035706 100.0 159.103806 50.0 166.270004 52.0 171.103699 88.0 193.036804 415.0 297.246704 77.0 325.185913 61.0 371.192688 204.0 395.356293 91.0 421.338013 97.0 439.199707 457.0 439.235687 112.0 439.27179 67.0 439.346802 999.0 439.381195 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337746 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxyphenol (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F1:scan:111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337746 SCANS=16207 50.951801 23.0 55.7547 24.0 57.033798 31.0 59.010601 38.0 59.013199 341.0 71.013199 63.0 75.008202 351.0 76.960503 117.0 78.954002 45.0 78.958603 695.0 85.029198 34.0 87.008499 59.0 89.0242 85.0 94.230003 26.0 96.959396 102.0 96.969398 903.0 97.029099 30.0 99.008797 97.0 101.024101 37.0 108.022003 83.0 109.029602 55.0 109.066002 28.0 123.045197 412.0 124.016197 32.0 129.019608 269.0 135.012405 32.0 136.016403 69.0 136.985794 28.0 137.024506 119.0 145.530502 29.0 150.032501 42.0 151.0401 152.0 151.076797 44.0 153.019302 38.0 153.055893 59.0 159.030594 38.0 165.019302 999.0 165.056503 39.0 177.020004 75.0 177.040802 42.0 180.006805 118.0 180.042801 588.0 195.030106 315.0 195.050705 382.0 195.066101 333.0 195.113907 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337747 PEPMASS=593.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 90.033 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337747 SCANS=16208 51.345501 21.0 56.939999 19.0 59.013802 129.0 60.2598 17.0 67.519897 21.0 68.471703 17.0 71.013901 95.0 71.050003 19.0 72.569603 19.0 79.4431 30.0 79.445602 25.0 80.794403 21.0 87.008797 66.0 88.003998 24.0 89.024597 999.0 89.068497 20.0 91.230698 24.0 96.548203 20.0 100.4636 18.0 101.024597 134.0 113.024597 51.0 119.035103 41.0 119.367104 19.0 131.035095 24.0 143.035202 36.0 161.0457 39.0 176.079605 24.0 179.056503 344.0 202.990601 19.0 210.182999 20.0 219.532104 54.0 221.0672 133.0 443.319092 21.0 503.162415 195.0 561.21698 23.0 573.659729 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337748 PEPMASS=965.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ellagic acid (delta mass: 664.0936 Da; putative annotation: N/A; putative formula: C30H24N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:6929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337748 SCANS=16209 59.903 57.0 84.463799 62.0 91.913902 118.0 107.333298 62.0 108.920898 81.0 114.751297 60.0 125.024597 80.0 152.646103 61.0 161.225296 62.0 169.014206 256.0 189.451096 58.0 203.034393 90.0 215.692902 68.0 219.030502 97.0 229.013901 138.0 231.029495 185.0 232.125702 75.0 245.008606 103.0 249.040298 482.0 250.043198 93.0 257.009705 108.0 259.996704 89.0 261.003815 113.0 269.009094 240.0 273.003906 119.0 274.011292 124.0 275.019501 740.0 276.02301 103.0 285.003998 169.0 285.503815 70.0 297.004395 182.0 298.557312 67.0 299.991089 88.0 300.998505 999.0 302.002991 102.0 315.015106 176.0 324.440186 79.0 340.993713 160.0 345.9776 83.0 365.516693 65.0 365.788086 65.0 374.220886 67.0 385.137512 71.0 440.935699 64.0 540.789795 69.0 547.372681 69.0 645.407288 73.0 648.383179 78.0 707.270325 71.0 778.392273 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337749 PEPMASS=259.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 94.0185 Da; putative annotation: N/A; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337749 SCANS=16210 53.184601 23.0 57.0331 72.0 59.012501 29.0 68.556602 22.0 69.793602 24.0 71.012497 30.0 85.028099 138.0 87.007599 31.0 89.023102 125.0 90.932098 156.0 96.958504 22.0 99.9245 65.0 100.924301 30.0 101.023201 82.0 102.947403 78.0 103.038696 86.0 107.818001 26.0 111.007202 28.0 115.222397 23.0 115.919601 47.0 116.927498 192.0 118.925797 23.0 121.914902 42.0 129.018204 649.0 133.049698 30.0 138.436203 22.0 146.899704 19.0 146.9375 61.0 146.958603 149.0 146.981796 47.0 147.0289 999.0 147.232803 22.0 156.894196 28.0 158.892303 70.0 166.920502 21.0 169.011002 329.0 175.902802 21.0 181.048401 21.0 190.861206 37.0 190.9319 30.0 190.948105 140.0 212.8181 26.0 214.919098 32.0 222.947296 34.0 229.592102 21.0 230.914505 39.0 258.817688 30.0 258.955109 26.0 259.041687 58.0 259.083008 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337750 PEPMASS=449.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thelephoric acid (delta mass: 98.0763 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_2-neg:scan:7466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337750 SCANS=16211 162.946594 15.0 188.944397 16.0 267.028809 40.0 271.234894 10.0 286.983307 28.0 288.919708 40.0 293.009308 32.0 295.020508 107.0 335.019409 76.0 351.020599 999.0 352.961304 26.0 354.986206 97.0 356.998688 53.0 363.16629 45.0 389.007385 27.0 404.393311 26.0 405.2854 33.0 409.035187 14.0 426.71701 17.0 429.029694 173.0 431.044006 111.0 433.139709 48.0 448.234802 48.0 449.190887 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337751 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 76.0124 Da; putative annotation: N/A; putative formula: CH4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P68:scan:31062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337751 SCANS=16212 117.303902 79.0 129.065704 365.0 131.494202 79.0 133.625504 79.0 145.099594 610.0 155.082901 563.0 160.943207 79.0 185.055603 531.0 187.069199 658.0 195.165802 79.0 203.701599 79.0 225.735107 79.0 241.268204 79.0 243.060898 928.0 243.060898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337752 PEPMASS=1047.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 448.1005 Da; putative annotation: N/A; putative formula: C16H25N4O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337752 SCANS=16213 125.023499 34.0 148.742798 14.0 148.753403 22.0 151.002594 18.0 169.013107 181.0 173.531998 13.0 173.550598 17.0 241.033493 12.0 255.029694 21.0 284.031311 122.0 285.039001 99.0 313.055389 132.0 447.092896 32.0 599.103699 999.0 600.107178 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337753 PEPMASS=1349.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 1008.2928 Da; putative annotation: N/A; putative formula: C72H40N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337753 SCANS=16214 93.576599 19.0 95.012901 93.0 101.0233 63.0 113.023399 999.0 113.0308 13.0 119.033997 42.0 143.034607 95.0 161.044907 639.0 161.059601 44.0 179.055603 251.0 208.012894 19.0 220.618805 71.0 341.109192 201.0 450.264404 23.0 480.171906 25.0 503.162903 120.0 665.213989 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337754 PEPMASS=553.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 332.2004 Da; putative annotation: N/A; putative formula: C21H24N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337754 SCANS=16215 55.148499 54.0 61.184898 51.0 66.8181 54.0 71.049103 332.0 81.246399 52.0 95.398399 55.0 98.029503 64.0 107.048698 67.0 121.028603 181.0 134.036407 370.0 138.851593 61.0 149.096405 109.0 177.091797 137.0 221.081604 999.0 221.723801 192.0 229.057205 58.0 316.934113 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337755 PEPMASS=541.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Androsterone glucuronide (delta mass: 76.0167 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337755 SCANS=16216 55.018101 85.0 55.018501 94.0 57.033199 95.0 57.033699 160.0 57.0341 197.0 57.0345 145.0 59.0131 95.0 59.0135 104.0 71.011902 131.0 71.012497 335.0 71.013 558.0 71.013603 678.0 71.014198 497.0 71.014702 276.0 72.9916 105.0 72.992104 186.0 72.992699 254.0 72.993301 210.0 72.993896 124.0 75.0065 124.0 75.007103 377.0 75.007698 698.0 75.008301 999.0 75.009003 882.0 75.009598 535.0 75.010201 214.0 85.0271 97.0 85.027802 292.0 85.028603 520.0 85.029297 713.0 85.030098 593.0 85.0308 353.0 85.031601 130.0 87.007698 127.0 87.008499 186.0 87.009201 171.0 87.010002 105.0 99.008202 84.0 99.009102 90.0 113.021896 107.0 113.023003 201.0 113.0242 290.0 113.025299 259.0 113.026398 159.0 541.234924 138.0 541.246887 299.0 541.258789 473.0 541.270813 492.0 541.282715 324.0 541.294617 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337756 PEPMASS=617.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[(3,6-Dihydroxy-5-methoxy-7-methyl-4-oxochromen-2-yl)amino]propanoic acid (delta mass: 309.0818 Da; putative annotation: N/A; putative formula: C10H19N3O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A5_RA5_01_2967:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337756 SCANS=16217 70.0448 12.0 113.551697 11.0 114.021301 246.0 168.037704 14.0 177.016205 13.0 178.025208 587.0 189.019501 22.0 191.041107 27.0 193.050201 999.0 203.033997 13.0 205.069107 18.0 206.015594 18.0 206.058105 12.0 246.056107 16.0 247.051697 12.0 249.069794 39.0 262.063904 55.0 263.074585 12.0 264.078186 41.0 279.053314 23.0 307.868713 11.0 308.077393 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337757 PEPMASS=534.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Migrastatin (delta mass: 46.0018 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_RG10_01_3192:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337757 SCANS=16218 77.988998 25.0 91.692299 15.0 95.051003 40.0 97.068497 32.0 109.6008 26.0 123.041801 19.0 123.3358 11.0 138.052704 34.0 144.0746 64.0 144.364807 11.0 145.089996 11.0 147.039093 25.0 151.077103 43.0 154.085098 28.0 177.095306 37.0 179.059692 31.0 179.145096 37.0 196.087906 19.0 197.085907 38.0 198.059998 41.0 199.351395 35.0 210.1138 549.0 213.119293 19.0 232.100296 28.0 278.139893 47.0 286.104889 22.0 290.176514 999.0 290.276001 20.0 293.235687 20.0 302.123993 27.0 316.158203 22.0 358.164612 55.0 390.195496 208.0 394.243195 37.0 444.271698 28.0 444.313507 16.0 456.244385 36.0 488.268005 845.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337758 PEPMASS=262.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 69.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337758 SCANS=16219 57.033199 183.0 58.0284 163.0 59.012402 999.0 71.012299 918.0 72.991501 485.0 73.028 184.0 74.0233 138.0 75.007202 651.0 80.963898 129.0 82.028397 116.0 83.048798 175.0 84.044098 111.0 85.027901 633.0 87.007103 331.0 88.038902 114.0 89.022797 462.0 96.958603 433.0 98.0233 189.0 99.007103 276.0 99.924202 122.0 100.039101 130.0 101.022903 279.0 103.002098 998.0 111.007401 154.0 113.023003 494.0 115.002197 556.0 116.927101 646.0 121.028099 615.0 125.022797 191.0 126.042 135.0 127.049896 374.0 128.033997 874.0 130.085999 808.0 145.060898 111.0 151.000595 126.0 154.061096 492.0 154.946503 173.0 164.082199 124.0 169.0121 136.0 175.023895 842.0 178.992004 166.0 182.026505 206.0 193.034607 324.0 194.989304 310.0 196.021805 172.0 216.989395 121.0 228.989304 163.0 254.906296 185.0 254.983398 238.0 255.232895 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337759 PEPMASS=202.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_61_Top10_NEG:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337759 SCANS=16220 57.033901 329.0 57.034302 257.0 59.0126 387.0 59.0131 648.0 59.0135 792.0 59.013901 579.0 59.014301 316.0 71.012497 455.0 71.0131 770.0 71.013702 995.0 71.014198 769.0 71.014801 440.0 72.9916 295.0 72.992203 546.0 72.992699 766.0 72.993301 650.0 72.993896 386.0 75.008301 347.0 75.008904 328.0 85.028 391.0 85.028801 706.0 85.029503 978.0 85.030197 820.0 85.030998 487.0 87.007896 459.0 87.008698 666.0 87.009399 577.0 87.010201 341.0 87.044701 278.0 87.045502 309.0 111.0084 257.0 111.009499 248.0 113.023102 295.0 113.0243 415.0 113.025398 348.0 123.0429 365.0 123.044197 630.0 123.045502 810.0 123.046799 615.0 123.048103 348.0 193.032593 448.0 193.035095 669.0 193.037598 623.0 193.040207 385.0 202.104904 527.0 202.107697 873.0 202.110397 999.0 202.113098 865.0 202.115799 663.0 202.118607 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337760 PEPMASS=209.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 71.9736 Da; putative annotation: N/A; putative formula: C2HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337760 SCANS=16221 78.961304 180.0 96.960197 466.0 108.020103 281.0 109.029602 424.0 121.0261 74.0 122.036697 373.0 123.039803 300.0 137.062805 950.0 160.931198 343.0 162.9505 86.0 165.055603 999.0 191.032898 280.0 209.039398 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337761 PEPMASS=689.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 508.268 Da; putative annotation: N/A; putative formula: C28H44O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337761 SCANS=16222 52.828899 86.0 53.2719 63.0 54.009998 67.0 59.012798 320.0 66.164398 62.0 71.012802 138.0 73.028503 211.0 89.0233 236.0 97.028503 122.0 100.544899 70.0 101.023399 999.0 103.038902 87.0 113.0233 148.0 113.661697 75.0 115.039001 114.0 119.033997 119.0 129.475006 72.0 143.033905 185.0 161.044601 316.0 163.060303 218.0 165.109299 74.0 179.757706 68.0 186.566299 91.0 205.070801 93.0 247.081696 190.0 303.498413 230.0 306.928009 76.0 345.102295 71.0 448.039215 77.0 530.827271 77.0 623.641785 75.0 643.331116 130.0 662.701721 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337762 PEPMASS=227.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 42.0679 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060151:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337762 SCANS=16223 55.7705 59.0 58.437099 65.0 58.440701 70.0 58.442402 72.0 58.444401 94.0 58.449501 103.0 58.451698 80.0 58.458698 58.0 58.460602 75.0 58.470501 58.0 60.2705 67.0 69.967796 73.0 70.310997 65.0 71.101601 68.0 73.393097 63.0 74.002899 61.0 80.314003 60.0 82.377296 63.0 107.870903 65.0 108.033501 66.0 122.951599 67.0 131.427994 66.0 131.454407 73.0 131.462402 80.0 131.487503 213.0 131.492798 122.0 131.499405 141.0 131.503204 151.0 131.509598 66.0 131.510895 67.0 131.516296 184.0 131.524994 205.0 131.529999 95.0 131.542099 76.0 131.560196 70.0 134.856293 63.0 143.050201 191.0 148.476303 58.0 151.044998 63.0 157.065796 266.0 159.081406 259.0 165.126999 64.0 167.1073 341.0 176.132996 67.0 183.081299 435.0 185.060699 999.0 186.064606 127.0 191.587402 61.0 216.710602 63.0 222.013199 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337763 PEPMASS=560.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 226.015 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337763 SCANS=16224 50.106201 63.0 54.760101 51.0 59.012501 135.0 61.842602 60.0 71.012398 97.0 72.867798 63.0 80.963501 72.0 89.022903 81.0 96.007698 592.0 96.958504 373.0 99.055 136.0 111.054901 90.0 112.234398 76.0 113.034203 999.0 115.9972 62.0 127.7323 68.0 137.034393 81.0 139.099304 66.0 148.929596 65.0 153.065903 194.0 163.060593 85.0 179.045105 502.0 196.071594 973.0 197.056198 139.0 205.071198 113.0 214.083206 387.0 224.249893 65.0 225.006699 768.0 285.029388 246.0 345.048187 267.0 348.127197 94.0 462.170197 112.0 475.403992 65.0 480.183685 161.0 543.115173 82.0 560.140015 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337764 PEPMASS=503.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 162.0508 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_E_Lip_Neg:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337764 SCANS=16225 71.013298 183.0 73.029099 302.0 78.185402 118.0 86.456703 129.0 89.023804 176.0 97.029099 301.0 97.828201 135.0 101.023804 357.0 106.196899 132.0 112.984901 387.0 118.299202 126.0 119.320503 130.0 119.495499 154.0 147.293701 211.0 147.303802 203.0 147.312195 551.0 147.322601 243.0 147.330902 184.0 147.3414 148.0 161.0448 546.0 173.404007 999.0 179.055206 245.0 221.065598 521.0 226.938705 134.0 243.143707 126.0 290.421509 154.0 356.932312 148.0 383.1185 331.0 456.610199 138.0 481.882294 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337765 PEPMASS=327.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 150.0576 Da; putative annotation: N/A; putative formula: C3H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337765 SCANS=16226 55.017399 40.0 57.0331 99.0 59.012501 566.0 60.0158 88.0 61.016602 140.0 71.012497 325.0 72.015701 56.0 72.991501 78.0 73.016602 69.0 75.007202 152.0 79.955803 103.0 85.028 592.0 86.031303 147.0 87.007401 165.0 87.032204 167.0 89.011497 81.0 89.022903 125.0 92.352898 58.0 95.012299 193.0 99.007401 211.0 100.011002 64.0 101.011398 57.0 113.022797 267.0 114.026398 101.0 115.027702 128.0 117.017998 80.0 125.723396 50.0 134.036301 999.0 135.039505 435.0 136.041504 375.0 149.059799 426.0 150.063095 206.0 151.064804 209.0 154.728104 50.0 178.587097 54.0 188.084198 60.0 203.070496 97.0 247.097305 234.0 327.054596 90.0 327.095215 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337766 PEPMASS=345.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 151.9646 Da; putative annotation: N/A; putative formula: CH4N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337766 SCANS=16227 57.033199 38.0 59.012501 550.0 71.012398 313.0 72.9916 108.0 73.028 66.0 74.0056 44.0 75.007401 231.0 78.957497 45.0 83.012497 53.0 85.028099 438.0 87.007401 186.0 89.023003 173.0 94.028503 112.0 95.012199 69.0 96.958801 192.0 96.968102 42.0 97.028099 44.0 99.007401 127.0 101.023102 111.0 103.002403 46.0 108.044098 52.0 111.007301 210.0 113.023003 477.0 115.002296 426.0 115.019402 51.0 117.017998 43.0 124.014099 150.0 129.017899 56.0 130.049896 40.0 131.033707 215.0 135.028793 62.0 149.044403 565.0 155.045395 64.0 161.044403 164.0 162.018707 94.0 163.060501 50.0 167.020096 999.0 168.024094 48.0 174.016006 44.0 175.024094 380.0 175.041 130.0 179.055298 307.0 187.041794 37.0 191.055298 905.0 192.058807 70.0 217.052307 58.0 241.976501 51.0 270.0625 54.0 336.098389 48.0 337.096313 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337767 PEPMASS=901.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 560.293 Da; putative annotation: N/A; putative formula: C31H48N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8279:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337767 SCANS=16228 71.012604 23.0 83.014297 16.0 85.031799 33.0 89.024002 35.0 99.0103 12.0 101.024597 206.0 109.028999 12.0 113.023804 202.0 115.039902 23.0 119.0336 71.0 125.0233 67.0 127.040398 27.0 131.033493 15.0 141.017303 46.0 143.034103 72.0 144.035294 20.0 145.053894 43.0 146.052902 24.0 149.044601 31.0 152.597595 16.0 155.021896 12.0 159.027802 70.0 161.044495 621.0 162.055603 37.0 179.055099 190.0 185.039307 13.0 203.055206 14.0 219.0784 14.0 221.065704 161.0 233.079803 27.0 245.066696 88.0 263.077606 154.0 311.089996 14.0 323.100311 207.0 324.098511 58.0 367.093292 13.0 390.928314 23.0 513.290283 128.0 529.088074 15.0 531.291504 24.0 531.392029 14.0 675.34082 125.0 676.309021 29.0 835.414429 22.0 837.395813 999.0 838.392883 185.0 838.451416 41.0 855.393616 102.0 856.398315 15.0 901.394287 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337768 PEPMASS=428.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-65:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337768 SCANS=16229 60.125599 37.0 85.029198 121.0 96.009102 12.0 98.024498 126.0 100.003899 81.0 110.996101 12.0 113.011597 14.0 114.019501 41.0 124.004204 28.0 126.019699 16.0 142.014404 52.0 142.050598 53.0 144.029999 131.0 241.159607 14.0 254.154694 64.0 283.170502 30.0 285.150513 16.0 285.185791 14.0 295.170807 11.0 296.163788 11.0 298.144714 328.0 298.181213 365.0 299.149292 50.0 299.184204 39.0 308.166412 11.0 311.160309 32.0 322.180206 26.0 323.16391 27.0 324.198608 11.0 326.140015 37.0 326.176788 56.0 338.1763 50.0 340.192688 39.0 340.229492 14.0 342.170502 999.0 343.174011 202.0 366.170288 26.0 366.208405 78.0 368.183899 26.0 368.223206 28.0 370.165314 35.0 371.171692 11.0 382.200012 10.0 384.180603 484.0 385.183807 97.0 386.196899 38.0 398.196686 25.0 410.197205 106.0 411.200592 17.0 428.206299 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337769 PEPMASS=483.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 309.9847 Da; putative annotation: N/A; putative formula: C8H11N2O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:11602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337769 SCANS=16230 53.090401 31.0 64.4254 32.0 71.013199 50.0 73.0289 47.0 75.855003 31.0 83.049698 55.0 85.7015 31.0 87.594299 36.0 93.034203 275.0 105.110603 33.0 107.013496 40.0 109.029297 93.0 111.044998 999.0 112.048401 64.0 122.256203 33.0 123.008499 78.0 125.024101 167.0 137.024307 196.0 137.096893 67.0 139.003799 34.0 148.088104 36.0 152.996002 37.0 155.034698 313.0 157.014206 94.0 169.014008 555.0 171.102402 240.0 173.045303 552.0 174.048706 53.0 201.113205 63.0 218.208893 34.0 231.678894 33.0 249.041 39.0 259.252014 35.0 275.019989 105.0 283.993591 39.0 294.03949 38.0 294.636292 36.0 299.991394 40.0 300.999207 417.0 302.001312 54.0 309.207611 59.0 316.031799 183.0 327.217712 335.0 328.221985 94.0 356.004791 39.0 371.248505 38.0 391.030701 198.0 392.038513 77.0 431.251587 35.0 461.726715 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337770 PEPMASS=493.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 314.1724 Da; putative annotation: N/A; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:11062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337770 SCANS=16231 52.382801 96.0 53.351398 99.0 53.442902 101.0 59.0131 441.0 65.801399 115.0 67.569 114.0 67.570801 111.0 71.013199 305.0 73.028999 169.0 73.046997 124.0 76.885498 111.0 78.278999 100.0 80.450104 128.0 80.968002 122.0 83.049797 334.0 89.024101 606.0 91.912102 133.0 91.914497 314.0 95.256699 112.0 98.517601 141.0 101.0242 591.0 101.555496 123.0 103.039902 271.0 107.358398 138.0 108.641098 116.0 113.024498 177.0 121.029297 244.0 125.024498 186.0 131.035294 157.0 140.614502 135.0 143.035004 337.0 161.0457 224.0 163.061096 431.0 163.559799 121.0 169.014008 359.0 169.643906 139.0 205.070999 180.0 205.087097 221.0 211.133698 999.0 213.149506 783.0 221.304398 133.0 253.092606 244.0 289.772614 137.0 303.91861 137.0 322.980988 129.0 343.154602 374.0 378.181885 133.0 389.52121 133.0 420.803894 130.0 447.201294 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337771 PEPMASS=379.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-34_NEG:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337771 SCANS=16232 96.371002 104.0 101.025002 186.0 110.492302 104.0 110.498299 104.0 115.032097 104.0 140.271103 107.0 141.185303 102.0 143.036301 184.0 147.001694 112.0 151.4655 101.0 161.045593 999.0 169.598602 123.0 179.055603 576.0 183.191101 107.0 208.491196 102.0 211.688202 101.0 235.715698 116.0 263.079315 252.0 265.698212 109.0 281.088806 128.0 296.44519 116.0 341.1091 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337772 PEPMASS=577.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 266.1456 Da; putative annotation: N/A; putative formula: C22H18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8474:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337772 SCANS=16233 101.062698 34.0 107.073898 29.0 109.026901 76.0 122.043297 23.0 135.043793 75.0 137.060303 122.0 147.082596 202.0 147.476196 24.0 149.004303 46.0 149.059799 125.0 154.464996 24.0 160.023804 27.0 163.039993 46.0 175.037796 59.0 189.091095 277.0 191.070099 42.0 201.093903 51.0 225.056198 19.0 229.089798 23.0 234.111694 28.0 251.139206 24.0 261.121887 20.0 267.141388 47.0 279.139893 145.0 281.119385 18.0 293.121613 103.0 294.129211 18.0 295.12561 41.0 303.105286 45.0 305.117889 308.0 308.109406 22.0 311.129211 999.0 318.985413 21.0 323.127899 777.0 331.02359 19.0 340.988892 20.0 341.131897 82.0 342.055298 30.0 343.139313 30.0 359.149994 25.0 380.034088 37.0 406.972107 26.0 410.196594 25.0 413.196411 32.0 441.085205 38.0 443.211395 54.0 483.249603 32.0 513.005615 22.0 531.266724 20.0 537.03363 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337773 PEPMASS=237.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 60.0227 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B2:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337773 SCANS=16234 50.6614 61.0 57.035 127.0 58.030102 76.0 59.011002 60.0 59.014 318.0 65.680603 60.0 69.1679 58.0 71.014198 279.0 72.9935 87.0 73.029999 113.0 75.009003 329.0 82.069397 60.0 85.0299 139.0 87.009201 855.0 89.024902 121.0 93.411102 59.0 97.233597 63.0 101.0252 135.0 103.004204 103.0 105.019897 95.0 110.025902 64.0 113.025299 126.0 121.030502 73.0 126.905403 60.0 129.019806 132.0 134.062393 76.0 146.933807 89.0 149.110199 64.0 164.862503 56.0 165.0186 81.0 176.072601 75.0 193.1008 316.0 219.078903 64.0 237.062393 999.0 237.091095 407.0 237.128494 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337774 PEPMASS=373.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 206.0084 Da; putative annotation: N/A; putative formula: C8H6N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337774 SCANS=16235 73.029404 142.0 75.008797 100.0 96.960503 96.0 107.016098 123.0 108.0215 999.0 108.055298 43.0 108.067902 74.0 108.251801 53.0 108.707497 40.0 122.9757 132.0 123.045097 444.0 123.5438 102.0 152.010406 612.0 152.454895 62.0 152.7285 42.0 167.035294 761.0 167.071793 38.0 167.113098 83.0 167.3629 98.0 167.545395 93.0 167.673996 51.0 167.871597 43.0 168.037903 85.0 169.368607 57.0 193.957306 117.0 225.207993 42.0 286.998291 62.0 287.043213 278.0 287.400696 43.0 287.902008 70.0 329.054504 185.0 329.094208 98.0 329.209198 85.0 330.088013 130.0 331.247589 42.0 371.039795 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337775 PEPMASS=359.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 210.0004 Da; putative annotation: N/A; putative formula: C10H2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337775 SCANS=16236 53.361599 21.0 58.180199 21.0 59.012501 227.0 61.304901 22.0 71.012497 148.0 72.987 21.0 72.9916 36.0 74.023399 51.0 89.023003 999.0 92.179901 23.0 101.0233 349.0 113.022903 98.0 114.198196 24.0 116.033997 135.0 118.050003 225.0 119.033897 359.0 124.006104 54.0 131.034103 112.0 131.081696 265.0 132.979996 29.0 143.034103 33.0 146.0448 558.0 146.9608 39.0 149.044601 365.0 156.998093 56.0 158.977402 42.0 159.7883 24.0 160.975494 149.0 162.076294 104.0 174.955002 168.0 175.024002 34.0 179.055603 112.0 184.009003 34.0 200.041794 35.0 201.025497 439.0 202.020798 55.0 202.819504 24.0 216.969299 40.0 225.036407 135.0 227.0345 49.0 228.038605 48.0 230.981201 45.0 242.064606 47.0 244.062897 117.0 245.065002 140.0 247.030807 25.0 270.095612 33.0 296.075287 119.0 296.110809 81.0 343.615692 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337776 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337776 SCANS=16237 73.028099 26.0 92.049301 260.0 118.028801 174.0 118.065201 85.0 120.044197 41.0 134.060196 999.0 144.044601 531.0 144.056198 10.0 162.018997 55.0 162.055405 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337777 PEPMASS=621.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 442.381 Da; putative annotation: N/A; putative formula: C30H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:3958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337777 SCANS=16238 59.013199 825.0 62.916698 175.0 64.849899 151.0 71.0131 999.0 87.510902 185.0 89.0242 425.0 101.024399 413.0 115.389603 208.0 115.667503 260.0 119.034897 263.0 127.679398 247.0 161.046494 228.0 168.242203 299.0 190.763199 204.0 236.703201 214.0 327.631287 259.0 350.447998 229.0 592.254028 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337778 PEPMASS=386.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ophthalmic acid CollisionEnergy:102040 (delta mass: 98.0736 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4F:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337778 SCANS=16239 61.9184 59.0 74.0242 107.0 93.495598 53.0 106.5494 57.0 115.086998 192.0 115.506104 60.0 117.584 64.0 123.057198 54.0 128.034607 167.0 132.913895 54.0 141.066101 89.0 146.173004 63.0 159.076706 154.0 162.958893 69.0 169.098007 69.0 173.455902 134.0 173.4646 113.0 195.076706 252.0 208.108902 76.0 226.119202 96.0 234.831207 63.0 270.1091 312.0 284.162506 68.0 287.208313 63.0 288.119995 999.0 299.796112 67.0 322.706909 63.0 345.93811 58.0 358.267212 73.0 375.482513 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337779 PEPMASS=959.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 780.3427 Da; putative annotation: N/A; putative formula: C36H52N4O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337779 SCANS=16240 51.320099 166.0 52.094799 178.0 53.950901 212.0 59.013 999.0 71.013199 701.0 73.547699 218.0 75.431702 228.0 77.167099 213.0 86.121902 237.0 89.023598 513.0 90.399902 225.0 91.891602 272.0 97.028603 257.0 101.024002 534.0 119.034897 239.0 179.055893 355.0 190.861099 264.0 193.946793 267.0 298.482391 270.0 338.014099 246.0 504.240814 277.0 531.155884 285.0 552.621704 245.0 939.385315 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337780 PEPMASS=689.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin A1 (delta mass: 354.2423 Da; putative annotation: N/A; putative formula: C21H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337780 SCANS=16241 78.918503 36.0 80.916298 31.0 83.049797 16.0 85.023697 11.0 87.817596 11.0 95.712097 11.0 100.522903 11.0 109.066002 18.0 113.097504 31.0 116.929001 49.0 123.081596 16.0 126.905403 143.0 137.097397 26.0 163.112198 13.0 175.113205 13.0 177.128998 14.0 185.118698 16.0 191.145294 44.0 209.098801 29.0 209.118805 575.0 219.175903 27.0 221.119293 58.0 223.134003 31.0 235.134506 380.0 235.617996 11.0 237.114594 23.0 273.222992 248.0 289.217407 12.0 297.153412 21.0 299.202698 12.0 317.213013 999.0 319.227509 14.0 333.207886 32.0 335.223511 297.0 337.238403 26.0 351.21701 20.0 353.234314 120.0 515.869629 13.0 649.82843 14.0 653.433716 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337781 PEPMASS=217.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 80.9632 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337781 SCANS=16242 53.603001 117.0 57.957802 119.0 57.958 109.0 64.504799 119.0 65.570503 131.0 65.570801 122.0 70.561401 115.0 72.192902 116.0 72.193199 106.0 75.308296 125.0 75.308601 120.0 78.064903 121.0 81.799004 123.0 82.732002 115.0 92.9524 132.0 92.952904 144.0 92.9533 118.0 97.841499 113.0 97.841904 130.0 99.192596 145.0 99.1931 148.0 106.042 127.0 106.042503 157.0 106.042999 142.0 107.833199 131.0 107.833702 121.0 108.020897 202.0 108.0214 282.0 108.021896 275.0 108.022499 184.0 112.031502 119.0 112.031998 134.0 112.0326 108.0 136.074905 227.0 136.075699 556.0 136.076401 913.0 136.077194 999.0 136.077896 670.0 136.078705 329.0 154.945602 121.0 154.946503 192.0 154.947403 222.0 154.948303 195.0 154.949203 131.0 169.949005 114.0 169.950104 142.0 169.951096 119.0 196.874695 117.0 196.876007 156.0 196.877304 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337782 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 14.4374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S040:scan:25628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337782 SCANS=16243 162.027695 447.0 163.032196 120.0 167.1427 182.0 191.059692 999.0 203.064499 466.0 205.057602 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337783 PEPMASS=421.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid (delta mass: 45.9982 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8347:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337783 SCANS=16244 72.668198 24.0 73.030602 31.0 106.983902 15.0 107.036201 35.0 113.061699 159.0 113.894402 17.0 115.042801 42.0 157.052795 190.0 182.868103 27.0 202.147293 15.0 203.162796 23.0 205.161102 522.0 217.159393 135.0 219.173096 154.0 229.165497 16.0 231.173706 59.0 243.180298 20.0 255.170807 20.0 271.204712 31.0 273.191986 15.0 289.216705 233.0 290.217712 26.0 313.221588 80.0 315.196198 89.0 329.564697 22.0 330.340302 14.0 331.233612 214.0 333.208801 43.0 347.225708 36.0 375.220703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337784 PEPMASS=501.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 312.1074 Da; putative annotation: N/A; putative formula: C14H23N2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337784 SCANS=16245 53.209999 58.0 67.027702 63.0 68.590797 52.0 69.0345 60.0 71.014 77.0 72.993202 69.0 75.008904 311.0 76.296097 61.0 81.034698 104.0 89.768501 63.0 89.791199 66.0 100.562798 77.0 101.142303 66.0 108.022697 292.0 109.030602 999.0 125.025597 110.0 127.041199 547.0 128.0457 66.0 135.031204 397.0 141.241394 60.0 168.447495 62.0 171.030594 639.0 189.040604 114.0 436.281006 75.0 482.21701 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337785 PEPMASS=443.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 250.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S004:scan:9272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337785 SCANS=16246 101.0242 70.0 113.025398 119.0 131.039093 49.0 133.014999 74.0 175.0271 43.0 185.083603 59.0 187.099304 104.0 188.991898 201.0 193.036407 999.0 194.041306 137.0 195.042099 68.0 195.076004 45.0 218.995804 119.0 219.003403 47.0 251.115204 170.0 279.095886 54.0 280.104614 54.0 293.129211 74.0 367.107605 62.0 437.126892 180.0 437.166687 113.0 438.141296 359.0 439.124512 191.0 439.2117 90.0 440.114899 146.0 440.201202 158.0 440.218994 45.0 441.141998 248.0 442.138885 67.0 443.124695 113.0 443.135895 68.0 443.156006 205.0 443.197113 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337786 PEPMASS=280.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 85.053 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF21_NEG:scan:4081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337786 SCANS=16247 63.197498 36.0 72.0084 71.0 75.007896 150.0 75.366501 37.0 77.285698 32.0 82.778702 32.0 99.007896 89.0 111.008003 35.0 128.034607 40.0 129.018494 169.0 133.149399 37.0 134.501602 40.0 153.068207 37.0 159.028702 78.0 160.060593 232.0 195.050003 999.0 243.823105 35.0 244.492996 36.0 280.027496 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337787 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 234.0892 Da; putative annotation: N/A; putative formula: C13H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337787 SCANS=16248 65.039597 11.0 69.0345 279.0 69.036697 13.0 79.018898 33.0 81.0345 31.0 83.050102 47.0 91.018898 126.0 93.0345 105.0 97.029503 294.0 107.013901 282.0 107.050201 21.0 108.021698 101.0 109.029503 183.0 111.045197 53.0 121.029503 250.0 123.008797 21.0 123.045197 195.0 125.024399 999.0 125.0299 17.0 125.0327 22.0 126.028 11.0 133.029495 19.0 135.008804 395.0 135.045197 22.0 136.016602 56.0 137.024506 234.0 149.024399 27.0 151.003693 369.0 152.011597 31.0 153.019302 391.0 155.035095 34.0 161.024506 11.0 163.0401 63.0 173.495804 10.0 175.039993 21.0 177.019394 87.0 197.060898 27.0 202.078796 150.0 202.095901 33.0 202.100494 21.0 242.058502 562.0 243.066299 428.0 245.072296 17.0 258.01709 14.0 283.082001 11.0 285.077087 48.0 297.061707 267.0 299.077393 21.0 329.139496 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337788 PEPMASS=205.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337788 SCANS=16249 43.036701 187.0 57.353401 164.0 59.013699 456.0 59.2607 190.0 59.966499 181.0 60.400002 176.0 61.483898 172.0 83.050102 427.0 85.065697 701.0 85.662102 182.0 109.8713 213.0 111.044998 999.0 113.024101 273.0 116.676399 195.0 119.050499 221.0 129.055603 706.0 137.024399 361.0 147.066803 197.0 155.035202 250.0 155.058502 207.0 160.912094 222.0 165.065002 211.0 173.045502 498.0 173.475494 344.0 176.907303 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337789 PEPMASS=231.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 55.987 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337789 SCANS=16250 59.012798 75.0 59.122002 20.0 71.012802 78.0 72.992104 228.0 75.007698 68.0 77.608299 20.0 83.0103 74.0 87.007698 41.0 89.0233 78.0 96.082397 19.0 97.997597 18.0 99.007698 81.0 108.352097 17.0 115.0 22.0 123.005501 24.0 127.7033 19.0 133.013306 95.0 141.016006 999.0 143.4552 17.0 151.000504 128.0 154.995407 532.0 163.023697 20.0 167.953598 20.0 168.165207 18.0 169.010895 57.0 170.990295 37.0 180.659103 19.0 185.006393 73.0 194.990402 142.0 213.0009 52.0 231.011902 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337790 PEPMASS=167.834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 1.7828 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B6_300:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337790 SCANS=16251 92.050102 20.0 107.037399 62.0 108.045197 231.0 110.060799 25.0 120.045097 21.0 121.053101 121.0 122.024902 20.0 122.060997 542.0 132.867706 100.0 135.032593 35.0 136.039993 16.0 138.055801 184.0 148.040497 11.0 150.055801 999.0 153.042801 15.0 166.050705 260.0 167.834305 137.0 168.066406 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337791 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097174_n:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337791 SCANS=16252 50.007999 45.0 51.204601 38.0 52.936798 43.0 59.012299 208.0 61.651001 55.0 61.6544 42.0 61.9837 57.0 61.9869 999.0 69.936699 63.0 70.731796 52.0 71.012199 155.0 73.028198 61.0 78.957603 485.0 87.007103 91.0 89.023102 318.0 89.357498 53.0 92.926697 192.0 94.923698 57.0 96.958702 177.0 96.968102 195.0 101.022903 278.0 101.3367 54.0 105.824799 60.0 107.062202 66.0 108.379303 61.0 108.900703 144.0 110.897499 156.0 113.023003 206.0 119.0326 63.0 119.945503 246.0 121.942902 128.0 135.919693 165.0 137.916901 52.0 139.320801 59.0 143.033997 102.0 146.964905 154.0 161.044495 145.0 162.938599 97.0 167.019608 62.0 172.899399 71.0 179.055405 330.0 221.065201 64.0 253.710205 60.0 261.795898 65.0 289.991089 60.0 308.275787 59.0 341.109711 103.0 383.118286 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337792 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 252.0633 Da; putative annotation: N/A; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337792 SCANS=16253 54.021599 112.0 56.743401 111.0 59.012402 962.0 70.367897 132.0 71.012398 563.0 72.991501 672.0 73.028 288.0 80.292702 117.0 84.557404 134.0 85.028 561.0 87.007202 151.0 88.983101 135.0 89.023003 333.0 91.265503 130.0 91.8041 192.0 96.958199 146.0 99.0075 186.0 103.002098 350.0 111.007103 180.0 113.022903 999.0 122.139603 136.0 125.023003 210.0 193.034897 278.0 230.050705 198.0 296.077606 194.0 316.081787 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337793 PEPMASS=656.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 481.4483 Da; putative annotation: N/A; putative formula: C30H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep2:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337793 SCANS=16254 53.954498 11.0 55.383301 12.0 57.033501 42.0 59.013 102.0 68.997398 18.0 69.033699 124.0 71.012703 112.0 72.940903 30.0 72.943298 18.0 72.992203 109.0 73.028603 11.0 75.007896 129.0 81.060997 11.0 83.012901 41.0 85.028503 377.0 87.008102 299.0 90.9123 15.0 95.013298 92.0 99.008102 509.0 99.011803 19.0 103.002899 19.0 111.008301 15.0 113.023697 556.0 115.002899 35.0 117.018402 12.0 129.018707 27.0 131.033798 44.0 139.003204 80.0 139.735199 11.0 157.013901 219.0 169.158905 96.0 175.024506 63.0 197.153595 26.0 212.7659 10.0 215.164902 41.0 219.932205 45.0 239.237503 24.0 240.197403 47.0 282.281006 38.0 285.55249 11.0 300.290985 18.0 303.356201 30.0 310.270508 11.0 466.423889 14.0 480.443909 59.0 498.453796 334.0 656.384216 15.0 656.474487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337794 PEPMASS=294.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 115.0712 Da; putative annotation: N/A; putative formula: H5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337794 SCANS=16255 59.0154 999.0 59.026001 75.0 59.0354 25.0 60.019699 223.0 71.015099 108.0 71.023003 108.0 72.016701 27.0 73.033302 151.0 85.028397 89.0 86.032799 134.0 87.010002 119.0 89.025803 91.0 95.051697 94.0 101.023499 433.0 101.031303 80.0 102.027298 242.0 113.024399 221.0 113.031303 68.0 114.032097 205.0 117.050102 52.0 129.020004 73.0 131.0858 37.0 131.095398 147.0 139.073898 38.0 139.080902 113.0 141.054001 152.0 143.031799 38.0 159.078705 182.0 160.031693 365.0 161.044205 650.0 162.049194 570.0 173.054001 168.0 203.109695 137.0 251.108093 304.0 251.1427 152.0 252.118103 508.0 253.113998 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337795 PEPMASS=292.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 113.0409 Da; putative annotation: N/A; putative formula: C4H7N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337795 SCANS=16256 55.021 34.0 59.017101 567.0 59.043499 34.0 59.2687 13.0 71.016701 245.0 73.032799 89.0 75.009102 15.0 83.017097 57.0 85.029099 130.0 89.025002 75.0 95.017502 30.0 99.011703 34.0 100.710602 58.0 101.024399 415.0 110.0494 27.0 113.025002 166.0 119.0373 56.0 125.027496 32.0 128.039001 45.0 129.022903 94.0 130.038193 92.0 130.086807 999.0 131.037796 27.0 131.092407 88.0 141.005905 20.0 142.007004 34.0 143.034805 75.0 147.048401 21.0 149.050797 28.0 151.073898 31.0 154.997803 14.0 159.030594 161.0 161.044006 514.0 161.065796 22.0 164.072296 69.0 171.050003 30.0 172.057007 52.0 172.095901 15.0 183.028305 31.0 202.108597 32.0 249.118698 41.0 251.112701 548.0 251.146194 18.0 256.07309 18.0 274.084991 108.0 275.067505 19.0 275.083191 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337796 PEPMASS=535.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 194.0386 Da; putative annotation: N/A; putative formula: C6H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337796 SCANS=16257 59.0173 100.0 71.011002 138.0 72.996101 84.0 85.034302 90.0 89.023903 370.0 103.001404 282.0 103.0121 50.0 113.025497 191.0 119.029503 36.0 131.033401 112.0 174.513199 86.0 175.062302 173.0 179.051605 262.0 193.034698 771.0 193.071304 999.0 194.073303 137.0 341.107513 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337797 PEPMASS=453.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:3897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337797 SCANS=16258 59.012199 137.0 71.012199 91.0 71.0737 57.0 75.007004 127.0 85.027702 129.0 113.022797 74.0 121.028 999.0 123.509903 54.0 191.345795 66.0 232.109802 61.0 249.062103 243.0 347.551697 76.0 371.097687 278.0 419.199585 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337798 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 98.0371 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337798 SCANS=16259 57.033699 109.0 59.012798 771.0 69.033302 104.0 71.012802 577.0 72.991997 101.0 73.028397 236.0 80.963997 328.0 83.012802 208.0 85.028603 601.0 87.0075 257.0 89.023201 326.0 92.225502 90.0 97.028297 200.0 99.043602 94.0 101.023201 568.0 103.038803 102.0 108.540298 86.0 109.028503 125.0 110.023102 101.0 110.999397 99.0 111.007599 266.0 111.044098 182.0 112.015503 129.0 112.0392 144.0 113.023201 291.0 123.044296 121.0 124.039398 177.0 125.023201 202.0 125.790298 89.0 127.039101 188.0 136.039307 288.0 136.076202 89.0 138.054703 267.0 139.039398 84.0 163.060699 186.0 166.050003 87.0 177.075699 204.0 178.121796 95.0 204.102203 89.0 205.765396 84.0 220.584106 173.0 220.610596 437.0 221.129303 164.0 247.106995 258.0 265.120392 483.0 266.105499 98.0 277.091614 96.0 307.805603 91.0 309.067688 210.0 309.10849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337799 PEPMASS=349.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 170.0363 Da; putative annotation: N/A; putative formula: C11H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337799 SCANS=16260 59.014099 309.0 62.2188 65.0 71.014397 184.0 78.959801 93.0 86.214897 71.0 87.0093 118.0 89.025002 492.0 101.025101 192.0 113.024902 133.0 115.020302 61.0 116.988403 61.0 119.035004 212.0 149.044998 125.0 151.063904 99.0 157.031296 69.0 160.842194 85.0 161.044495 70.0 175.042297 608.0 179.0569 318.0 185.672897 69.0 186.866394 195.0 309.261688 62.0 313.114594 999.0 313.19989 77.0 348.910614 99.0 349.088715 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337800 PEPMASS=593.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 414.1377 Da; putative annotation: N/A; putative formula: C18H27N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337800 SCANS=16261 59.012299 551.0 68.299103 383.0 71.012299 495.0 71.215103 492.0 73.028198 389.0 75.074799 309.0 89.023102 999.0 96.778702 358.0 100.837997 292.0 101.023102 408.0 161.044098 559.0 171.127701 303.0 179.054703 466.0 242.782394 355.0 538.175293 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337801 PEPMASS=629.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:13521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337801 SCANS=16262 80.874802 45.0 97.098099 50.0 99.924698 101.0 153.8797 49.0 154.103897 50.0 191.564896 47.0 192.736099 50.0 207.450607 52.0 240.740494 46.0 279.232605 289.0 281.248108 999.0 297.243011 128.0 388.137207 47.0 561.487671 403.0 602.961487 51.0 629.374084 162.0 629.476929 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337802 PEPMASS=353.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 43.9995 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_90:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337802 SCANS=16263 175.121994 14.0 177.141205 23.0 189.041397 20.0 203.134598 32.0 205.153107 31.0 207.267395 14.0 219.013596 17.0 221.173492 59.0 229.251007 18.0 231.2146 10.0 233.114807 24.0 235.129807 14.0 237.117203 16.0 247.151001 121.0 249.203003 17.0 259.303314 11.0 263.234497 30.0 264.080414 11.0 265.116211 265.0 266.862396 14.0 273.216797 25.0 276.253296 12.0 277.030396 33.0 278.920898 11.0 281.178589 11.0 289.015106 13.0 290.020599 21.0 291.117096 263.0 293.009705 27.0 295.205902 17.0 307.202515 52.0 308.176788 44.0 309.122711 999.0 310.17749 14.0 317.293915 24.0 321.056 51.0 325.146393 19.0 334.149902 15.0 335.039093 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337803 PEPMASS=209.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Hydroxyphenyl)propionic acid (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D23_NEG:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337803 SCANS=16264 55.661499 11.0 59.5359 11.0 89.023598 16.0 89.969597 13.0 91.247002 11.0 92.927299 49.0 103.085297 11.0 106.041801 208.0 113.755898 11.0 119.0495 375.0 120.969498 12.0 121.065102 999.0 129.054703 37.0 130.914703 10.0 147.044205 48.0 163.059906 17.0 165.054794 495.0 209.044495 326.0 209.081207 38.0 209.117004 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337804 PEPMASS=481.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 302.1724 Da; putative annotation: N/A; putative formula: C15H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337804 SCANS=16265 59.012299 772.0 67.435997 143.0 71.012199 628.0 73.027901 336.0 80.211197 145.0 80.577599 149.0 83.012497 188.0 89.022903 999.0 90.116699 147.0 101.023102 654.0 126.4571 155.0 130.208298 185.0 149.044098 206.0 161.045303 270.0 173.799393 165.0 266.662994 175.0 295.483612 168.0 307.630402 159.0 331.117798 223.0 403.816315 166.0 481.230011 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337805 PEPMASS=535.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.2193 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337805 SCANS=16266 51.159302 110.0 56.412601 102.0 57.034 195.0 58.512299 95.0 59.013199 457.0 61.987701 209.0 66.248001 131.0 71.013298 749.0 71.049698 122.0 73.028999 409.0 74.921898 106.0 79.481796 127.0 85.029198 350.0 85.375504 115.0 86.558502 118.0 88.935097 128.0 89.024101 564.0 95.789703 122.0 99.008598 211.0 99.833603 135.0 101.024101 999.0 104.745903 114.0 108.709 112.0 111.506104 123.0 112.985802 459.0 113.0243 621.0 115.559502 122.0 120.119797 107.0 149.046402 172.0 152.995697 142.0 159.030197 165.0 161.0457 439.0 169.014206 149.0 211.227997 142.0 218.349396 121.0 250.577896 136.0 266.002502 149.0 300.997711 151.0 357.228088 765.0 358.23349 255.0 361.658508 140.0 489.271912 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337806 PEPMASS=517.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 368.1858 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337806 SCANS=16267 57.4706 27.0 59.014099 545.0 71.014198 466.0 73.0298 107.0 81.035004 39.0 83.014099 19.0 85.029999 68.0 89.024803 999.0 97.029999 60.0 99.009201 202.0 101.025002 377.0 112.986397 24.0 113.025299 128.0 115.040604 34.0 119.035599 36.0 125.0252 127.0 131.035904 162.0 143.036407 36.0 149.046402 356.0 151.076401 21.0 152.085205 298.0 153.092896 428.0 161.0457 88.0 164.048996 24.0 191.057297 187.0 205.124207 468.0 222.975494 22.0 223.062393 93.0 223.135498 36.0 230.754501 19.0 233.0681 156.0 286.881287 20.0 293.089691 71.0 365.146606 25.0 385.189789 55.0 449.136688 45.0 471.114014 30.0 517.232117 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337807 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 108.022 Da; putative annotation: Larixinic Acid; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337807 SCANS=16268 55.018002 54.0 57.0336 166.0 57.377899 37.0 59.013 840.0 61.987598 628.0 62.820499 45.0 64.951698 50.0 65.997498 56.0 67.018402 50.0 68.994904 222.0 68.998001 60.0 69.033997 140.0 71.009598 49.0 71.013199 999.0 72.992302 248.0 75.008202 334.0 78.958504 376.0 79.956802 336.0 83.013397 44.0 85.028999 558.0 87.0084 277.0 89.024002 36.0 92.082901 92.0 95.013603 225.0 95.951698 67.0 96.9599 494.0 97.028999 205.0 99.008598 291.0 103.003502 58.0 108.020599 64.0 112.985603 90.0 113.024498 558.0 114.951599 168.0 115.003601 45.0 116.946999 40.0 117.019203 163.0 118.941704 46.0 125.024498 633.0 125.873199 165.0 126.030403 63.0 141.911804 80.0 142.8759 227.0 150.019897 42.0 153.055695 165.0 157.863098 249.0 165.041504 456.0 217.223694 37.0 217.423492 37.0 233.012695 90.0 254.856293 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337808 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 102.032 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337808 SCANS=16269 57.033401 157.0 59.012901 806.0 69.033501 119.0 71.012802 992.0 71.049004 105.0 72.992104 131.0 73.028603 730.0 75.007797 192.0 81.033501 237.0 83.012802 95.0 83.049301 318.0 85.028503 599.0 87.007896 551.0 87.044098 125.0 93.033501 328.0 95.012901 353.0 95.048897 117.0 97.028198 147.0 97.064697 131.0 99.0439 363.0 101.023499 868.0 101.059998 92.0 107.048798 78.0 109.028397 299.0 110.035698 80.0 111.044296 282.0 113.023598 103.0 113.0597 103.0 115.039001 203.0 117.017799 96.0 125.059799 235.0 127.039497 159.0 129.018097 92.0 129.054901 127.0 137.022995 124.0 137.059601 147.0 139.074997 85.0 141.054901 120.0 145.050095 111.0 155.034103 206.0 155.070404 115.0 183.102295 97.0 219.114502 100.0 220.494598 264.0 227.090103 132.0 231.086899 134.0 244.889893 89.0 245.102097 264.0 263.076508 437.0 263.112396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337809 PEPMASS=433.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 240.0847 Da; putative annotation: N/A; putative formula: C3H13N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337809 SCANS=16270 50.965099 70.0 52.727299 60.0 55.714802 62.0 59.013401 98.0 72.993202 115.0 80.548798 63.0 85.029297 72.0 85.148201 75.0 86.093002 82.0 86.1903 73.0 92.062897 89.0 113.024399 206.0 131.035004 110.0 133.754105 83.0 133.880096 81.0 165.943604 82.0 185.687302 81.0 188.588699 85.0 193.0354 999.0 277.015503 93.0 298.989014 312.0 314.327698 73.0 328.057098 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337810 PEPMASS=1397.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 932.2136 Da; putative annotation: N/A; putative formula: C66H32N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337810 SCANS=16271 83.010597 21.0 101.022102 14.0 108.018898 37.0 109.037903 14.0 123.042397 63.0 135.0103 22.0 152.007706 90.0 153.018295 505.0 154.018906 49.0 167.033295 375.0 168.035095 19.0 180.076797 20.0 182.142197 16.0 193.0168 33.0 195.027893 28.0 209.049606 23.0 224.355698 21.0 225.041397 18.0 228.037003 16.0 229.809097 21.0 237.044998 49.0 245.036606 12.0 255.032898 17.0 255.056107 19.0 297.058807 640.0 298.071594 22.0 311.069 12.0 371.031494 18.0 421.116699 16.0 445.107391 16.0 463.254211 11.0 464.562195 13.0 465.102692 999.0 465.247803 19.0 465.521606 14.0 465.946411 15.0 466.102997 104.0 467.099792 11.0 931.230774 16.0 948.239624 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337811 PEPMASS=353.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 160.0644 Da; putative annotation: N/A; putative formula: C9H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337811 SCANS=16272 57.034401 140.0 59.013699 588.0 71.014 476.0 72.993202 353.0 73.029602 331.0 75.008904 586.0 78.959099 146.0 80.965401 136.0 81.034798 126.0 83.014099 169.0 85.029701 999.0 87.008904 634.0 89.024597 208.0 95.014 145.0 96.960197 314.0 97.029701 233.0 99.009003 314.0 99.045303 208.0 101.024597 428.0 103.003799 113.0 111.009003 225.0 111.045403 154.0 112.040604 195.0 113.024597 977.0 124.040604 146.0 125.024597 157.0 127.040298 253.0 129.019608 171.0 131.035202 119.0 138.056396 187.0 140.035797 121.0 143.035202 191.0 163.061798 122.0 177.077301 271.0 177.0923 157.0 178.087494 136.0 203.1082 193.0 204.103302 141.0 221.129807 122.0 247.097198 135.0 247.109207 253.0 265.107788 176.0 265.121796 211.0 291.101196 240.0 309.09549 179.0 309.110199 468.0 335.088715 139.0 353.048004 206.0 353.087799 590.0 353.109711 988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337812 PEPMASS=933.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.9467 Da; putative annotation: N/A; putative formula: C14H19N3O15P4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-GM_n:scan:4084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337812 SCANS=16273 76.442001 17.0 81.033897 25.0 83.013 152.0 85.028603 33.0 87.007896 999.0 88.011398 67.0 89.023499 74.0 96.044502 24.0 97.028603 51.0 98.060303 25.0 99.008102 18.0 100.039299 65.0 101.0233 78.0 108.045097 45.0 109.028603 52.0 112.039398 67.0 113.023697 125.0 114.054901 28.0 115.002899 33.0 119.034302 38.0 126.055298 147.0 127.058403 24.0 138.055405 88.0 142.050003 214.0 143.034805 39.0 143.053604 31.0 150.055893 38.0 154.050003 135.0 155.054001 20.0 161.044403 18.0 162.839203 21.0 166.049606 16.0 168.065704 82.0 169.068298 19.0 170.045197 54.0 179.055206 16.0 180.066895 20.0 216.288406 35.0 283.263092 30.0 290.003387 19.0 290.087891 654.0 290.125397 35.0 291.091003 210.0 292.093201 72.0 305.490601 18.0 308.296814 19.0 552.63147 17.0 653.261597 18.0 655.719727 18.0 727.938416 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337813 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 258.1258 Da; putative annotation: N/A; putative formula: C16H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337813 SCANS=16274 57.033699 394.0 59.012798 999.0 71.012901 464.0 72.992104 952.0 73.028503 949.0 75.007797 624.0 83.012901 294.0 83.049301 279.0 85.028702 548.0 87.007599 659.0 95.049202 318.0 97.028397 503.0 99.007698 361.0 99.044197 334.0 101.023499 366.0 109.028503 297.0 109.065201 287.0 111.008003 278.0 111.044403 414.0 113.024002 445.0 113.059898 333.0 115.039001 290.0 115.919601 248.0 116.927902 276.0 121.065399 357.0 123.044502 464.0 125.0242 246.0 127.0392 277.0 137.060501 334.0 138.055099 255.0 139.0392 287.0 149.060104 325.0 153.055405 238.0 161.097 274.0 163.075806 340.0 165.055496 246.0 189.091599 260.0 201.092194 324.0 213.091797 266.0 229.088104 242.0 231.103302 354.0 243.103699 235.0 245.119095 241.0 257.118408 331.0 271.133789 263.0 303.126495 270.0 315.124115 256.0 377.124908 331.0 409.145905 276.0 421.111908 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337814 PEPMASS=244.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:5711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337814 SCANS=16275 59.013401 34.0 71.013 36.0 71.013298 66.0 71.013603 95.0 71.013802 86.0 71.014099 53.0 72.008499 46.0 72.008797 66.0 72.009102 59.0 72.009399 36.0 72.992302 57.0 72.992599 100.0 72.992897 132.0 72.993202 104.0 72.9935 60.0 74.023903 36.0 74.0242 68.0 74.024498 95.0 74.024803 81.0 74.025101 48.0 75.007599 100.0 75.007896 340.0 75.008202 667.0 75.008499 999.0 75.008797 944.0 75.009102 594.0 75.009399 270.0 75.009697 74.0 79.9571 41.0 79.957397 42.0 87.008698 35.0 96.958603 52.0 96.959 177.0 96.959503 335.0 96.959999 486.0 96.960403 435.0 96.960899 267.0 96.961304 113.0 104.034698 37.0 104.035202 50.0 104.035698 40.0 118.050903 43.0 165.037292 41.0 165.0383 136.0 165.039398 249.0 165.040405 348.0 165.041397 297.0 165.042404 180.0 165.043396 72.0 244.997299 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337815 PEPMASS=347.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 166.0634 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100938_neg:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337815 SCANS=16276 50.1936 13.0 57.237 16.0 59.0131 182.0 67.225098 15.0 78.239899 51.0 95.0495 16.0 97.907799 14.0 104.571999 15.0 109.029297 65.0 109.065804 46.0 109.1157 14.0 117.136803 14.0 119.050201 70.0 121.029099 89.0 122.037399 16.0 129.035004 29.0 135.045105 62.0 137.060898 432.0 137.792099 16.0 147.0457 99.0 156.586304 16.0 165.055801 281.0 181.050705 999.0 214.012604 19.0 261.932007 17.0 312.93811 40.0 312.976715 89.0 330.653687 17.0 347.111511 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337816 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 208.0221 Da; putative annotation: N/A; putative formula: C6H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:8460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337816 SCANS=16277 50.162701 62.0 50.4958 62.0 56.3797 55.0 59.0131 275.0 59.875198 75.0 63.1926 70.0 63.8573 61.0 69.698402 69.0 71.013199 164.0 73.0289 132.0 74.639397 79.0 83.049797 193.0 84.584801 74.0 86.566704 74.0 89.024002 217.0 101.024101 178.0 101.373596 76.0 112.985603 290.0 113.024101 94.0 121.029404 267.0 122.931 75.0 125.0243 266.0 147.044907 139.0 149.060593 999.0 156.622101 77.0 163.076401 141.0 165.055603 345.0 169.014206 355.0 171.001099 72.0 179.071106 199.0 195.066498 134.0 205.087097 307.0 237.430695 84.0 249.076599 93.0 277.886505 103.0 279.087006 153.0 295.048401 81.0 313.144287 814.0 314.14801 207.0 327.123199 106.0 371.113708 257.0 372.116913 125.0 412.894501 82.0 437.976898 98.0 519.78241 87.0 521.165771 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337817 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly (delta mass: 26.0517 Da; putative annotation: N/A; putative formula: C3H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337817 SCANS=16278 74.025101 307.0 78.959503 11.0 82.030296 157.0 84.045998 38.0 85.041298 106.0 85.066498 26.0 98.061996 18.0 111.057701 21.0 112.029099 55.0 113.037102 35.0 113.073303 76.0 124.040802 27.0 126.093102 19.0 128.035995 59.0 128.108795 163.0 141.067093 891.0 142.070007 24.0 155.118698 42.0 167.044998 39.0 167.080994 24.0 172.096497 117.0 185.055206 999.0 186.058594 33.0 229.083603 213.0 229.119003 390.0 229.155304 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337818 PEPMASS=625.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 464.3509 Da; putative annotation: N/A; putative formula: C29H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:22:scan:4025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337818 SCANS=16279 71.014 284.0 73.029602 86.0 81.728798 40.0 83.014099 64.0 85.030197 264.0 94.682503 42.0 97.611198 40.0 99.009804 70.0 101.025597 401.0 112.9869 63.0 113.0261 181.0 147.182404 44.0 159.029297 59.0 161.044998 218.0 169.637405 41.0 307.562592 46.0 308.200012 46.0 579.391724 999.0 600.909119 48.0 625.396179 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337819 PEPMASS=813.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 472.3544 Da; putative annotation: N/A; putative formula: C30H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337819 SCANS=16280 57.033001 141.0 57.483299 41.0 59.012501 417.0 66.068398 48.0 71.008598 69.0 71.012398 999.0 71.839104 44.0 72.991699 172.0 73.028099 334.0 83.012199 170.0 85.028099 618.0 86.994499 57.0 87.007401 69.0 87.043701 455.0 89.023003 155.0 90.631302 50.0 99.007301 165.0 101.022903 296.0 102.093498 48.0 102.266098 59.0 103.038803 71.0 109.027802 116.0 113.023003 79.0 116.927399 68.0 123.043503 64.0 131.033798 259.0 133.028198 126.0 133.234802 46.0 134.036301 92.0 135.044006 869.0 136.047302 132.0 149.0233 76.0 151.038605 79.0 156.201096 57.0 161.023407 587.0 178.025696 64.0 179.034103 526.0 193.049698 123.0 197.044495 233.0 229.681793 74.0 300.573212 58.0 461.76059 54.0 471.344299 68.0 489.358093 344.0 490.359406 73.0 503.122803 55.0 588.666321 55.0 594.645203 63.0 767.454712 173.0 803.65802 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337820 PEPMASS=698.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 537.2625 Da; putative annotation: N/A; putative formula: C33H35N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337820 SCANS=16281 71.0121 985.0 72.991402 40.0 73.027702 189.0 75.007103 295.0 76.727402 40.0 77.042 34.0 83.012001 198.0 85.027802 999.0 85.0326 72.0 87.007004 298.0 89.022697 573.0 90.752296 50.0 95.0121 264.0 97.028 59.0 99.007202 438.0 101.022797 733.0 111.007004 53.0 113.022797 674.0 115.990402 41.0 119.033401 145.0 125.022697 84.0 131.033203 260.0 135.080093 76.0 139.001999 118.0 143.033707 117.0 161.044296 346.0 177.985992 40.0 179.054993 80.0 179.070007 124.0 180.072906 59.0 221.065598 249.0 263.0784 64.0 308.322388 42.0 309.599915 43.0 342.182007 40.0 348.092102 42.0 633.291382 74.0 654.300903 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337821 PEPMASS=801.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 622.0839 Da; putative annotation: N/A; putative formula: C15H22N6O21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_6_T10_NEG:scan:5864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337821 SCANS=16282 59.012901 65.0 59.013302 78.0 59.013699 67.0 71.012299 215.0 71.012802 403.0 71.013397 574.0 71.014 499.0 71.014503 303.0 71.015099 123.0 85.028397 120.0 85.029198 186.0 85.0299 172.0 85.030701 107.0 89.023102 106.0 89.023903 181.0 89.024696 219.0 89.025497 156.0 89.026299 81.0 96.956802 67.0 96.957703 291.0 96.958702 634.0 96.959602 996.0 96.960503 999.0 96.961403 643.0 96.962303 309.0 96.963203 95.0 101.021698 60.0 101.022697 157.0 101.023697 265.0 101.024597 303.0 101.025597 210.0 101.026604 110.0 113.022903 71.0 113.024002 138.0 113.025101 99.0 113.026299 67.0 134.915207 66.0 134.916702 66.0 152.914597 70.0 152.916397 145.0 152.918198 155.0 152.919998 77.0 161.041901 123.0 161.043793 215.0 161.045807 274.0 161.047699 204.0 161.049606 112.0 179.054001 66.0 179.056305 74.0 383.122498 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337822 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337822 SCANS=16283 59.012501 885.0 61.9869 185.0 69.033096 64.0 71.012398 379.0 72.991997 110.0 73.028099 188.0 78.957703 375.0 80.963997 84.0 83.012604 117.0 85.028198 218.0 87.007401 106.0 94.955803 90.0 94.979401 150.0 95.012604 134.0 95.023903 98.0 96.007896 350.0 96.958801 806.0 99.0075 123.0 101.0233 510.0 113.023003 157.0 116.971298 130.0 118.941101 326.0 118.968498 282.0 123.008003 134.0 128.034103 185.0 129.0186 86.0 133.013199 133.0 144.994904 211.0 152.916504 110.0 154.946106 97.0 160.966507 78.0 161.044495 142.0 166.997406 144.0 167.081207 63.0 170.882401 98.0 183.991898 90.0 184.905594 61.0 186.928497 299.0 193.071396 999.0 193.606201 61.0 194.075104 161.0 195.050201 106.0 217.849197 81.0 217.9319 259.0 234.050797 137.0 234.920593 71.0 251.0298 220.0 251.055099 79.0 253.035995 160.0 253.216904 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337823 PEPMASS=432.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 251.2607 Da; putative annotation: N/A; putative formula: C17H33N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337823 SCANS=16284 56.965 47.0 59.013 623.0 68.832298 42.0 71.0131 399.0 73.028702 74.0 85.028801 318.0 87.397003 48.0 89.023804 225.0 90.438599 50.0 98.061096 56.0 101.023903 171.0 131.865494 53.0 132.7547 50.0 140.071594 153.0 194.103699 451.0 255.232697 954.0 268.264099 999.0 354.301605 159.0 356.087891 56.0 414.324402 93.0 432.333801 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337824 PEPMASS=622.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 119.0564 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337824 SCANS=16285 89.027802 22.0 101.024696 98.0 113.023102 37.0 118.051003 115.0 119.030098 47.0 161.045105 184.0 179.055298 872.0 251.078094 106.0 323.099091 28.0 333.051392 93.0 341.111603 643.0 383.11911 61.0 503.160492 946.0 622.22168 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337825 PEPMASS=713.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 372.1175 Da; putative annotation: N/A; putative formula: C18H21N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337825 SCANS=16286 83.014099 35.0 87.008598 50.0 89.0243 275.0 97.029701 28.0 101.024399 245.0 102.028 26.0 113.024399 145.0 114.0271 24.0 115.040604 25.0 119.035004 108.0 131.035202 43.0 131.082596 811.0 143.035095 111.0 148.744507 72.0 148.7556 61.0 148.765198 47.0 161.0457 193.0 162.048599 30.0 173.539795 149.0 174.088501 642.0 175.091095 28.0 179.056198 444.0 180.060104 55.0 181.060806 53.0 192.1185 21.0 221.066895 123.0 222.071106 45.0 263.076508 31.0 325.113495 106.0 328.156189 36.0 341.1091 329.0 342.111908 66.0 371.118713 46.0 371.166504 388.0 383.11911 112.0 384.122101 103.0 385.123993 176.0 386.126312 28.0 387.117798 115.0 459.565399 23.0 487.152313 57.0 626.572388 25.0 665.21228 32.0 666.220398 42.0 667.219482 999.0 668.222595 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337826 PEPMASS=510.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337826 SCANS=16287 75.477501 15.0 84.093697 17.0 90.560799 17.0 95.591599 19.0 101.039101 18.0 120.459198 17.0 151.002701 49.0 173.546402 226.0 178.998199 51.0 194.376404 17.0 206.861603 22.0 220.985596 17.0 255.029404 44.0 271.024597 65.0 284.029297 22.0 299.997589 17.0 300.027008 799.0 301.034485 671.0 302.037598 46.0 439.639496 20.0 447.092896 999.0 448.096497 111.0 463.2164 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337827 PEPMASS=711.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 536.0459 Da; putative annotation: N/A; putative formula: C24H16N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337827 SCANS=16288 59.013599 23.0 63.0863 12.0 71.013702 19.0 85.029404 52.0 93.034599 26.0 93.819504 18.0 95.013397 28.0 99.008202 17.0 99.390099 14.0 113.024399 288.0 137.0159 12.0 137.024399 999.0 137.3311 14.0 138.027603 20.0 144.121796 17.0 145.249405 15.0 156.432693 16.0 175.024704 270.0 292.315796 16.0 309.094086 18.0 335.039703 50.0 343.136902 21.0 397.107788 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337828 PEPMASS=541.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 362.0774 Da; putative annotation: N/A; putative formula: C15H23O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_84.39:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337828 SCANS=16289 59.014099 86.0 59.022301 17.0 71.014397 92.0 73.029198 161.0 81.035698 19.0 83.014397 32.0 85.028999 26.0 87.008598 17.0 89.024696 207.0 97.028801 98.0 99.043098 24.0 101.023399 342.0 113.022903 129.0 115.0411 37.0 119.033897 169.0 119.047401 20.0 125.0224 16.0 131.035706 49.0 143.035004 160.0 149.047104 56.0 160.546799 25.0 161.044693 763.0 162.046097 22.0 163.050598 28.0 179.056503 478.0 181.063507 42.0 199.007797 15.0 204.072495 21.0 221.066101 690.0 223.062195 20.0 223.0811 35.0 263.078888 174.0 281.085907 147.0 283.093109 35.0 297.147491 26.0 341.075592 16.0 341.105103 82.0 343.110901 18.0 353.049011 32.0 383.119507 999.0 384.138092 22.0 385.121796 97.0 391.224487 15.0 425.133606 109.0 427.139801 24.0 479.27829 17.0 484.22641 17.0 523.2547 13.0 541.135925 298.0 541.219482 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337829 PEPMASS=296.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoroindole (delta mass: 162.0557 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337829 SCANS=16290 56.6922 15.0 63.005199 72.0 66.820198 16.0 67.661499 16.0 74.205299 17.0 74.278702 15.0 76.961899 15.0 79.2145 19.0 85.251801 15.0 90.540497 16.0 97.584099 17.0 108.629898 17.0 124.3153 17.0 134.047302 999.0 173.312393 18.0 192.882904 18.0 232.083603 61.0 232.657501 17.0 276.090912 616.0 283.858185 19.0 296.096985 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337830 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 144.063 Da; putative annotation: N/A; putative formula: C7H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:3825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337830 SCANS=16291 59.013199 52.0 69.033997 62.0 71.013199 19.0 79.018501 41.0 85.029198 23.0 87.0084 954.0 89.0242 51.0 91.018997 12.0 95.013603 71.0 97.029503 48.0 101.024399 102.0 107.013702 74.0 108.022102 13.0 109.029198 74.0 110.200104 11.0 113.0243 29.0 115.039902 194.0 119.034798 159.0 123.009003 73.0 125.024399 78.0 135.008606 180.0 137.0242 29.0 149.024094 30.0 151.003601 57.0 153.019196 999.0 163.039703 13.0 167.035004 12.0 177.018997 36.0 195.029404 19.0 209.066803 49.0 215.018402 11.0 297.061188 467.0 297.124298 16.0 297.153503 223.0 297.242615 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337831 PEPMASS=669.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 328.2621 Da; putative annotation: N/A; putative formula: C20H40O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337831 SCANS=16292 71.012398 189.0 72.991798 12.0 73.028099 909.0 83.012497 58.0 85.028099 86.0 85.064301 13.0 87.007401 347.0 89.023003 192.0 95.012497 25.0 97.028198 29.0 99.0075 15.0 101.023003 265.0 101.059303 10.0 111.0075 17.0 111.043701 10.0 113.023003 230.0 119.0336 75.0 125.023102 82.0 131.033905 14.0 139.038696 14.0 143.033798 159.0 149.0233 10.0 161.044495 76.0 167.033798 25.0 179.055099 81.0 281.248993 32.0 299.259186 148.0 323.098389 999.0 341.108887 152.0 397.135315 202.0 469.317596 31.0 669.424622 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337832 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 374.1214 Da; putative annotation: N/A; putative formula: C16H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C9:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337832 SCANS=16293 51.617298 140.0 58.7089 149.0 59.013302 548.0 65.029701 122.0 70.311203 139.0 71.013603 522.0 71.052002 176.0 81.523804 142.0 89.0242 999.0 125.024803 343.0 131.035797 320.0 149.045898 291.0 149.827103 165.0 152.037796 151.0 152.518707 150.0 168.043594 181.0 179.304306 154.0 184.038895 181.0 199.061798 202.0 282.890594 171.0 293.089996 442.0 432.114105 202.0 482.473999 179.0 520.101379 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337833 PEPMASS=369.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060154:scan:4258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337833 SCANS=16294 177.124405 72.0 219.058594 999.0 220.187302 28.0 233.150406 23.0 245.133194 205.0 266.227112 29.0 268.140289 35.0 269.137512 11.0 281.273895 17.0 282.081512 131.0 283.174988 477.0 284.240906 12.0 285.069611 25.0 310.050415 114.0 313.131104 14.0 325.106689 249.0 326.107513 17.0 327.114197 20.0 340.76889 16.0 354.089508 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337834 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 312.1208 Da; putative annotation: N/A; putative formula: C10H25N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run960:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337834 SCANS=16295 71.013802 111.0 73.029404 148.0 85.029503 57.0 87.008904 54.0 87.045197 33.0 89.024399 193.0 91.018799 71.0 101.024399 333.0 103.0401 97.0 111.045303 58.0 113.024803 45.0 115.0401 84.0 119.034897 111.0 121.029602 64.0 131.035095 96.0 135.008896 225.0 135.045395 67.0 138.032501 31.0 143.035004 118.0 145.050598 56.0 147.895599 30.0 147.905304 48.0 147.914505 70.0 147.924805 49.0 147.933807 34.0 147.942703 29.0 153.055695 59.0 161.046097 42.0 163.061203 893.0 167.035004 538.0 173.5 34.0 176.048096 42.0 179.056305 90.0 191.071701 58.0 202.078796 999.0 202.095901 238.0 202.100494 132.0 202.106995 48.0 205.071793 215.0 225.058701 62.0 265.092896 159.0 267.161011 36.0 313.108795 48.0 387.112488 33.0 411.202515 101.0 429.17691 489.0 429.212891 95.0 439.124512 56.0 475.184387 47.0 475.219696 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337835 PEPMASS=415.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337835 SCANS=16296 60.991699 34.0 73.028099 73.0 173.096603 12.0 185.097 28.0 185.132599 39.0 211.112305 115.0 215.143402 64.0 221.132904 38.0 223.148804 370.0 225.128494 10.0 229.086197 22.0 237.128204 83.0 239.144104 44.0 241.159607 899.0 255.102493 204.0 255.138 15.0 259.133514 25.0 267.138702 103.0 278.915192 20.0 285.149506 120.0 295.060791 13.0 303.124115 235.0 303.159302 28.0 311.128387 47.0 329.139313 999.0 347.149811 951.0 415.137604 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337836 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 284.1777 Da; putative annotation: N/A; putative formula: C19H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:6170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337836 SCANS=16297 59.012501 627.0 60.313202 262.0 68.938202 256.0 71.012398 424.0 72.9916 490.0 80.3256 298.0 85.028099 994.0 91.437103 276.0 94.714302 320.0 95.012299 413.0 101.0233 273.0 113.023003 999.0 118.900803 284.0 134.661194 306.0 187.384094 363.0 193.0345 563.0 210.740295 276.0 359.346588 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337837 PEPMASS=519.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 352.0773 Da; putative annotation: N/A; putative formula: C17H12N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337837 SCANS=16298 57.0331 12.0 61.987 22.0 81.033096 28.0 83.012299 37.0 92.178101 11.0 96.991501 13.0 109.028297 36.0 112.984299 42.0 123.0438 173.0 125.023201 230.0 135.044006 31.0 148.014603 11.0 149.023499 14.0 151.002396 22.0 163.0383 15.0 165.016006 35.0 167.033997 408.0 168.037598 30.0 179.033798 41.0 189.016098 69.0 201.052505 19.0 203.031601 20.0 225.053604 25.0 227.032501 65.0 239.068207 10.0 245.043106 15.0 246.943802 12.0 267.063904 134.0 268.067413 16.0 271.061005 12.0 289.071899 209.0 290.074493 29.0 311.053894 999.0 312.057587 148.0 473.106506 117.0 474.108398 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337838 PEPMASS=643.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 316.0368 Da; putative annotation: N/A; putative formula: C14H13N4O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337838 SCANS=16299 62.691101 78.0 70.9226 76.0 70.977203 94.0 80.896599 88.0 83.049599 172.0 83.952904 92.0 86.192101 111.0 93.329498 84.0 101.768204 80.0 121.029297 198.0 123.008499 169.0 125.0243 146.0 160.184006 104.0 169.014099 382.0 174.817398 86.0 177.656601 104.0 179.227402 86.0 182.884003 103.0 205.086899 461.0 227.068497 127.0 268.599609 84.0 273.004211 128.0 290.9263 94.0 300.998505 114.0 305.030212 89.0 314.497711 108.0 327.123993 342.0 329.130188 110.0 346.739105 102.0 349.105988 999.0 350.109894 131.0 363.980591 100.0 387.969391 101.0 395.779694 119.0 511.159912 100.0 632.126709 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337839 PEPMASS=661.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 482.287 Da; putative annotation: N/A; putative formula: C20H43N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:11698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337839 SCANS=16300 50.060501 123.0 51.313999 151.0 57.266399 150.0 57.434399 133.0 59.013199 735.0 71.013298 924.0 73.028999 234.0 85.028999 423.0 87.422203 181.0 89.024101 958.0 89.793198 145.0 92.620399 142.0 92.900803 152.0 95.604103 143.0 101.024101 999.0 105.468102 182.0 112.985603 632.0 113.0243 291.0 115.395897 183.0 117.705399 194.0 119.035004 368.0 127.3965 178.0 131.034805 525.0 161.045395 228.0 169.014496 168.0 191.055801 396.0 197.335999 175.0 197.562393 185.0 213.050507 185.0 263.63501 200.0 264.821686 209.0 296.0625 186.0 304.933197 192.0 320.80069 182.0 348.25531 224.0 403.690308 166.0 483.295288 350.0 484.299591 239.0 611.754028 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337840 PEPMASS=807.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleoside 11-methyl ester (delta mass: 404.1469 Da; putative annotation: N/A; putative formula: C21H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8486:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337840 SCANS=16301 89.026199 62.0 95.010803 13.0 99.008797 40.0 101.025398 193.0 102.677399 12.0 104.417999 15.0 113.025597 94.0 119.0373 101.0 121.032501 112.0 127.041 30.0 131.037903 28.0 139.002197 23.0 143.0345 70.0 147.046997 56.0 149.018906 25.0 149.044907 33.0 153.057404 84.0 161.046707 175.0 163.040298 49.0 165.054199 75.0 171.031403 16.0 179.057404 725.0 181.052399 102.0 191.036606 28.0 197.079407 71.0 203.625198 13.0 209.040405 27.0 223.018402 29.0 223.060593 999.0 224.058701 12.0 241.073502 60.0 251.088593 16.0 281.935791 17.0 301.094788 35.0 333.0896 19.0 359.132904 42.0 371.094604 30.0 372.094513 15.0 403.124512 778.0 403.654999 15.0 404.12149 53.0 431.951996 15.0 432.918213 17.0 523.968872 27.0 528.955688 21.0 557.980713 12.0 675.960999 15.0 785.996094 20.0 805.990112 35.0 806.992126 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337841 PEPMASS=607.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180261-02!1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337841 SCANS=16302 98.021103 185.0 98.022003 391.0 98.023003 611.0 98.023903 621.0 98.024803 404.0 98.025703 198.0 167.078003 204.0 167.080093 337.0 167.082108 393.0 167.084198 281.0 167.086197 155.0 181.094696 233.0 181.097 328.0 181.099304 281.0 181.101593 170.0 185.086807 348.0 185.089203 675.0 185.091599 999.0 185.093994 923.0 185.096405 576.0 185.098801 256.0 199.103607 262.0 199.106293 427.0 199.108902 484.0 199.111603 338.0 199.114197 181.0 203.098602 150.0 203.101303 242.0 203.104095 262.0 203.106796 177.0 217.116699 162.0 217.119797 183.0 371.178711 134.0 371.185486 249.0 371.192291 354.0 371.199005 309.0 371.205811 188.0 385.190002 161.0 385.197205 375.0 385.204407 607.0 385.211609 670.0 385.218689 459.0 385.225891 241.0 571.271729 155.0 571.284607 445.0 571.297607 754.0 571.310486 952.0 571.323486 723.0 571.336426 418.0 571.349426 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337842 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 292.1155 Da; putative annotation: N/A; putative formula: C12H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337842 SCANS=16303 50.1339 37.0 53.281799 42.0 53.4519 37.0 58.572201 35.0 58.956501 37.0 59.0131 179.0 59.753899 38.0 61.496899 40.0 68.820602 41.0 69.034103 56.0 71.013199 384.0 73.028999 342.0 80.322502 42.0 83.013496 65.0 85.009499 44.0 85.028999 50.0 89.024101 494.0 97.029198 261.0 97.908699 54.0 99.426697 45.0 101.0242 999.0 101.0606 586.0 102.027496 60.0 113.024498 274.0 115.040199 80.0 115.0765 294.0 116.424698 45.0 116.928497 118.0 119.035004 190.0 124.992302 46.0 125.0243 269.0 143.035004 169.0 143.071396 82.0 157.493698 48.0 161.045502 545.0 169.014404 304.0 179.056198 255.0 191.056198 646.0 211.039993 295.0 254.045593 50.0 278.310791 47.0 327.879913 46.0 340.852386 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337843 PEPMASS=406.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 186.1017 Da; putative annotation: N/A; putative formula: C9H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337843 SCANS=16304 54.2943 14.0 59.012402 129.0 59.462601 14.0 59.9744 16.0 66.542099 21.0 71.012398 20.0 89.023102 88.0 100.039101 326.0 101.023201 146.0 102.4711 19.0 103.958702 16.0 119.0336 102.0 130.086105 28.0 141.102493 162.0 141.855301 20.0 169.477798 19.0 170.903 17.0 182.570206 20.0 185.076004 22.0 185.092804 999.0 244.130203 23.0 316.151794 25.0 406.184509 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337844 PEPMASS=327.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1689_Naive_spleen_P79_1_20200814221853:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337844 SCANS=16305 60.866299 62.0 62.334202 78.0 69.3955 340.0 75.513603 77.0 76.836502 64.0 78.954803 999.0 96.537697 263.0 96.959396 75.0 96.968597 899.0 102.947899 101.0 116.927696 80.0 118.329803 70.0 135.029007 84.0 138.979202 124.0 146.936493 74.0 149.787704 66.0 157.011597 79.0 160.961105 214.0 228.996399 111.0 238.412994 72.0 259.022003 266.0 264.5289 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337845 PEPMASS=1103.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 795.6533 Da; putative annotation: N/A; putative formula: C39H81N13O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:5331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337845 SCANS=16306 83.012901 70.0 87.002197 46.0 87.007797 585.0 100.038696 30.0 101.023201 50.0 113.023003 82.0 120.123901 29.0 126.055099 55.0 138.054794 66.0 142.050095 97.0 150.055603 45.0 168.065598 48.0 170.045502 47.0 190.889206 29.0 208.666306 31.0 287.343994 35.0 290.087585 999.0 305.047913 90.0 412.622894 34.0 902.897278 35.0 941.906189 40.0 968.196899 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337846 PEPMASS=483.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:3069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337846 SCANS=16307 52.174 22.0 57.717701 26.0 58.5672 24.0 59.013199 265.0 61.166599 30.0 71.013298 388.0 72.992699 29.0 73.028702 43.0 83.013298 52.0 83.049698 264.0 85.029099 219.0 87.008698 51.0 89.024101 114.0 93.034599 196.0 94.441902 33.0 95.013702 39.0 99.008598 116.0 101.024399 197.0 109.029503 249.0 111.045097 229.0 113.024696 201.0 116.928703 33.0 119.034798 37.0 121.029404 454.0 123.045197 817.0 137.024307 59.0 143.034607 83.0 155.035004 201.0 161.045395 272.0 179.0569 67.0 221.307007 30.0 323.097809 999.0 332.0224 32.0 423.130188 79.0 423.188812 51.0 447.150604 333.0 483.131897 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337847 PEPMASS=860.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 519.5 Da; putative annotation: N/A; putative formula: C30H61N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086729:Polar_QEx_NEG_VAT_ob_1:scan:3878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337847 SCANS=16308 60.608898 61.0 68.3507 60.0 71.013298 369.0 72.238701 58.0 87.0084 65.0 89.024101 392.0 97.748703 212.0 97.871399 61.0 101.0243 335.0 107.255699 63.0 113.023903 258.0 119.034698 200.0 126.792603 59.0 131.033997 57.0 132.485901 63.0 143.034897 67.0 179.055893 80.0 211.061096 66.0 269.193909 62.0 405.765411 69.0 536.504517 229.0 644.896118 67.0 698.553772 77.0 766.514709 71.0 860.607727 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337848 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040"" (delta mass: 4.4035 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S075:scan:4772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337848 SCANS=16309 112.053497 92.0 161.048492 165.0 171.072495 114.0 175.024994 460.0 339.080688 80.0 339.101013 320.0 341.0047 321.0 341.068604 241.0 341.106415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337849 PEPMASS=303.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carbonitrile (delta mass: 162.0489 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337849 SCANS=16310 81.009499 12.0 98.012299 14.0 99.020103 91.0 139.026093 11.0 140.034103 131.0 141.041901 999.0 303.094788 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337850 PEPMASS=223.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 10.0464 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_24HRS_C_LIPID_024_NEG_24Jun16_Legolas_HSS-T3_A925:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337850 SCANS=16311 81.082298 66.0 113.025597 86.0 116.122803 106.0 121.138397 93.0 123.077202 87.0 124.070099 58.0 126.099701 76.0 129.154404 59.0 138.078796 113.0 140.113007 74.0 151.180893 530.0 153.136902 75.0 163.095596 180.0 165.177505 128.0 179.177399 995.0 180.166397 243.0 181.030899 249.0 195.120804 358.0 196.173004 999.0 197.150497 455.0 205.079102 243.0 208.113297 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337851 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid (delta mass: 172.0365 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ra.ac._1-F,5_01_16835:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337851 SCANS=16312 48.2374 187.0 52.525902 219.0 53.800999 107.0 56.395901 118.0 62.390598 176.0 63.803699 171.0 63.830898 128.0 64.206398 160.0 70.5989 107.0 70.721298 139.0 74.0289 155.0 77.311699 139.0 80.306602 112.0 82.564796 128.0 108.0224 337.0 109.025101 219.0 123.048302 230.0 124.036301 256.0 127.0439 433.0 138.746094 112.0 152.010193 999.0 153.016296 385.0 162.662796 182.0 167.0327 903.0 193.820908 171.0 194.987396 176.0 196.061996 118.0 209.088501 192.0 223.0383 283.0 226.796005 171.0 227.766006 224.0 243.1689 198.0 249.086502 214.0 255.280502 160.0 275.049011 251.0 278.959412 182.0 286.740814 107.0 319.026886 123.0 338.304413 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337852 PEPMASS=253.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 43.0273 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._SPIL_1-A,4_01_18273:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337852 SCANS=16313 133.878998 10.0 209.059692 14.0 209.832596 12.0 209.888702 13.0 210.0336 999.0 211.036896 112.0 223.045197 44.0 224.044403 19.0 238.029907 24.0 239.024002 26.0 251.042496 21.0 253.052704 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337853 PEPMASS=1261.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 426.0655 Da; putative annotation: N/A; putative formula: C15H22O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:11011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337853 SCANS=16314 92.219299 174.0 92.835297 34.0 92.8405 41.0 94.231598 22.0 121.476303 25.0 139.3237 26.0 145.939606 25.0 152.994507 65.0 159.3078 21.0 159.414093 27.0 165.903595 32.0 173.891907 36.0 173.909195 31.0 222.999603 67.0 241.009094 228.0 255.229706 115.0 281.246002 238.0 297.035889 41.0 417.237396 141.0 579.286926 139.0 597.296875 25.0 833.508606 52.0 834.514526 41.0 835.526306 999.0 851.562927 29.0 911.693726 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337854 PEPMASS=629.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HOMOGENTISIC ACID (delta mass: 462.152 Da; putative annotation: N/A; putative formula: C23H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54RZM_BESC-56-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run658:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337854 SCANS=16315 60.5644 21.0 67.018501 20.0 68.997597 77.0 71.013298 71.0 83.013298 28.0 93.0345 110.0 101.0242 79.0 108.021698 311.0 109.0299 35.0 113.0242 41.0 121.029503 638.0 122.0373 53.0 123.008904 129.0 123.045197 999.0 132.021194 28.0 150.031998 113.0 151.003494 98.0 152.011505 155.0 156.799194 25.0 162.032196 30.0 163.040207 34.0 167.034897 350.0 177.055099 25.0 178.027206 214.0 193.050797 188.0 236.656601 22.0 250.303497 25.0 296.054199 38.0 311.076996 279.0 361.09201 80.0 362.637299 25.0 415.105499 24.0 427.733093 26.0 435.132202 127.0 475.122009 67.0 505.135498 179.0 599.177185 67.0 629.187622 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337855 PEPMASS=391.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 194.0578 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:3240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337855 SCANS=16316 54.119301 58.0 59.012402 67.0 64.118103 51.0 68.996803 98.0 69.125099 357.0 69.129204 119.0 76.3685 49.0 85.270103 56.0 95.012497 311.0 96.778297 157.0 106.104599 49.0 107.928001 50.0 108.020203 335.0 109.027901 65.0 123.007301 709.0 123.043503 146.0 137.0224 68.0 138.030396 169.0 150.030807 150.0 153.054306 66.0 162.030701 78.0 166.997498 346.0 177.054703 61.0 178.025604 179.0 182.020706 773.0 193.0495 633.0 196.037506 65.0 197.044403 999.0 217.307602 56.0 271.37619 53.0 317.101898 137.0 347.112793 71.0 391.102112 141.0 391.196686 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337856 PEPMASS=241.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 87.9792 Da; putative annotation: N/A; putative formula: C2O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337856 SCANS=16317 55.017502 23.0 59.012501 50.0 61.949501 15.0 61.965599 15.0 65.0019 29.0 70.466698 37.0 71.048897 19.0 78.957497 17.0 79.053802 16.0 83.049301 18.0 87.007401 34.0 91.0177 39.0 93.027496 15.0 93.033302 52.0 96.777802 18.0 104.625397 16.0 106.040901 19.0 108.020203 187.0 109.028198 176.0 110.036499 33.0 112.039001 19.0 121.027702 60.0 121.0644 396.0 123.043701 354.0 124.014702 29.0 125.022903 19.0 125.0588 18.0 135.007202 19.0 135.080399 27.0 136.015305 27.0 137.022995 249.0 138.030899 626.0 146.669403 17.0 151.038498 45.0 153.054398 999.0 153.067001 35.0 153.0905 67.0 154.3246 19.0 164.010498 17.0 165.054398 150.0 167.032501 18.0 179.033401 25.0 179.070099 24.0 181.049103 33.0 197.044601 322.0 197.080307 95.0 223.061096 65.0 224.188507 15.0 241.035004 714.0 241.071106 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337857 PEPMASS=537.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 340.1519 Da; putative annotation: N/A; putative formula: C17H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G6:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337857 SCANS=16318 50.271801 22.0 52.261902 29.0 56.915401 27.0 59.013401 32.0 71.013397 65.0 72.931602 33.0 83.532898 30.0 85.029297 44.0 87.371597 37.0 89.018799 39.0 92.542198 29.0 92.590698 34.0 101.024399 54.0 111.009399 43.0 113.0252 52.0 118.924797 50.0 121.030403 32.0 123.0093 64.0 127.004097 40.0 137.025208 117.0 138.032501 74.0 153.055603 175.0 180.079193 693.0 180.093796 57.0 181.014297 207.0 182.021896 241.0 183.029694 157.0 195.102707 999.0 196.038406 46.0 197.045593 846.0 203.349594 33.0 204.529907 39.0 225.041595 64.0 326.065308 77.0 341.087799 758.0 341.127014 41.0 345.980103 36.0 420.109985 43.0 537.196899 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337858 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 180.1147 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T3-2-E139_IR002_123:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337858 SCANS=16319 59.012199 999.0 71.012199 376.0 85.028297 264.0 88.986397 288.0 89.022903 434.0 101.023102 547.0 111.006599 377.0 179.110596 233.0 180.042694 436.0 195.064606 406.0 471.095093 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337859 PEPMASS=537.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 114.0239 Da; putative annotation: N/A; putative formula: C5H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337859 SCANS=16320 59.009701 14.0 59.0126 224.0 71.012604 259.0 71.016602 10.0 73.028198 116.0 78.957703 23.0 85.028198 75.0 87.007401 13.0 89.023201 999.0 91.796204 12.0 91.801903 17.0 95.012703 22.0 96.9589 16.0 96.968399 42.0 99.0075 826.0 101.023201 113.0 113.0233 405.0 119.034103 25.0 131.033997 196.0 135.044495 17.0 143.034195 12.0 147.065994 28.0 149.044601 576.0 161.024002 22.0 161.044693 152.0 191.037796 11.0 191.055496 258.0 233.066101 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337860 PEPMASS=342.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 43.9925 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ3_neg_1:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337860 SCANS=16321 99.924797 20.0 115.919998 20.0 116.927597 67.0 222.150101 25.0 224.165405 196.0 278.08609 23.0 280.101105 27.0 294.081085 48.0 296.095612 204.0 298.111298 999.0 324.092896 27.0 342.101898 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337861 PEPMASS=373.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 206.0422 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337861 SCANS=16322 71.012398 35.0 83.012497 174.0 85.028099 192.0 85.064499 102.0 87.0075 26.0 91.017601 68.0 102.055099 28.0 107.048897 36.0 108.020302 50.0 110.023499 113.0 111.007401 192.0 113.059303 90.0 114.054703 233.0 115.002403 18.0 115.038696 206.0 115.057899 83.0 116.070396 32.0 123.0438 349.0 127.049301 46.0 128.033997 90.0 128.053299 21.0 129.018005 166.0 130.085907 42.0 131.070007 20.0 138.054504 24.0 143.033798 68.0 146.044601 29.0 147.029404 23.0 151.038803 22.0 152.010406 63.0 155.081207 24.0 157.0495 37.0 167.033905 999.0 173.008698 72.0 175.060196 582.0 191.018707 30.0 199.072098 27.0 205.097504 35.0 215.089706 28.0 221.056396 18.0 235.060806 35.0 257.095093 46.0 258.096497 122.0 281.11441 35.0 285.144897 33.0 311.088715 35.0 329.133606 22.0 341.051697 24.0 373.116394 49.0 373.162109 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337862 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 60.0098 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G11:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337862 SCANS=16323 52.108101 178.0 56.974998 188.0 57.0341 176.0 59.013302 900.0 67.071198 165.0 90.988403 176.0 91.228401 185.0 138.926804 205.0 141.091797 221.0 152.1082 999.0 170.119202 849.0 190.786804 210.0 211.1353 257.0 213.126099 634.0 229.145401 244.0 231.124207 265.0 273.135498 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337863 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 162.053 Da; putative annotation: Psicose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:3471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337863 SCANS=16324 51.023102 52.0 52.773499 69.0 62.198101 62.0 71.013496 77.0 74.644402 82.0 81.034401 91.0 82.176201 93.0 83.013603 137.0 84.7705 70.0 86.951599 64.0 97.029297 82.0 107.013702 78.0 123.008698 103.0 125.0243 654.0 149.0242 101.0 151.004105 379.0 165.018906 135.0 169.014603 221.0 193.014404 326.0 211.025208 999.0 223.023697 135.0 241.034393 222.0 331.067596 918.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337864 PEPMASS=635.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 486.1601 Da; putative annotation: Melezitose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337864 SCANS=16325 69.664497 262.0 71.013298 316.0 79.4086 216.0 89.023399 999.0 90.012901 254.0 93.063904 240.0 96.261398 231.0 101.023399 622.0 108.943703 218.0 113.023598 347.0 131.033997 664.0 149.045197 330.0 223.311401 336.0 270.307587 280.0 281.893799 269.0 398.472198 325.0 427.150696 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337865 PEPMASS=483.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 102.0316 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-1-E239_IR002_181:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337865 SCANS=16326 50.5756 19.0 50.933102 21.0 51.066898 22.0 55.017399 30.0 57.032902 49.0 58.0042 25.0 59.012199 491.0 61.986401 23.0 69.033096 29.0 71.012199 999.0 73.027901 312.0 76.765503 24.0 83.012199 54.0 85.027901 351.0 87.007004 250.0 89.022903 187.0 95.012398 33.0 97.027901 28.0 99.007301 132.0 101.022797 511.0 111.007401 30.0 113.022903 265.0 125.022797 43.0 129.090103 33.0 161.044098 146.0 201.112595 155.0 220.765396 28.0 238.001205 27.0 256.697296 31.0 291.145111 272.0 324.528992 31.0 423.187195 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337866 PEPMASS=591.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 442.2566 Da; putative annotation: N/A; putative formula: C23H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337866 SCANS=16327 53.601299 67.0 53.933998 66.0 54.466202 62.0 57.925098 67.0 59.012901 999.0 61.887901 74.0 67.565002 74.0 68.503304 64.0 71.013199 318.0 74.669098 70.0 78.958603 96.0 83.0495 83.0 85.029099 116.0 89.023903 499.0 91.913902 126.0 95.046303 83.0 98.834396 85.0 101.024002 396.0 112.985603 165.0 113.0243 153.0 119.034897 246.0 121.065804 180.0 121.070099 89.0 121.324097 79.0 125.024101 105.0 125.097099 208.0 131.034805 230.0 149.045593 92.0 153.153 91.0 169.014404 108.0 184.788193 76.0 185.118195 154.0 187.097305 174.0 191.056198 321.0 209.118607 137.0 230.497803 75.0 235.134399 101.0 253.093201 320.0 253.181305 247.0 309.207214 412.0 532.267822 223.0 572.003174 94.0 591.300415 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337867 PEPMASS=313.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 132.0688 Da; putative annotation: N/A; putative formula: C8H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337867 SCANS=16328 59.012798 449.0 71.012802 854.0 73.028397 416.0 85.028603 253.0 89.023399 296.0 99.007698 197.0 101.023399 999.0 113.023399 625.0 115.919601 124.0 116.927299 159.0 130.086304 163.0 133.004593 140.0 159.476105 116.0 161.044998 204.0 181.062103 234.0 219.401505 134.0 223.680099 146.0 241.119095 243.0 313.097809 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337868 PEPMASS=279.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 66.1961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project10_P1_A_51254c9f-ec22-4caa-9289-a92554db6978_L_020_Neg_24May18_Lola-WCSH7804:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337868 SCANS=16329 153.213699 829.0 165.239807 371.0 195.0215 539.0 235.244797 999.0 236.204605 274.0 237.240295 460.0 261.157196 816.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337869 PEPMASS=1253.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-xylopyranosyl-(1->4)-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-1-O-((2.beta.,3.beta.,5.Xi.,6.beta.,9.Xi.)-3-(.beta.-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl)-.alpha.-L-arabinopyranose (delta mass: 46.0309 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_GG4_01_8439:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337869 SCANS=16330 85.027802 95.0 89.0215 76.0 97.031197 15.0 99.005997 63.0 99.046898 16.0 101.023102 30.0 111.047699 18.0 113.022202 249.0 119.035301 41.0 125.023201 35.0 127.040497 28.0 129.014801 46.0 131.033096 289.0 143.031494 219.0 145.051895 52.0 145.717499 23.0 149.042801 46.0 191.046997 34.0 205.069305 261.0 227.002197 24.0 263.0755 293.0 277.088013 35.0 321.086792 35.0 323.095306 120.0 337.112701 302.0 347.099213 30.0 409.131409 152.0 457.334808 22.0 469.157104 774.0 470.160706 72.0 483.172485 31.0 484.168213 16.0 487.3367 19.0 503.338806 22.0 503.372803 24.0 541.178406 77.0 549.043579 16.0 556.704895 16.0 559.765198 15.0 649.388916 61.0 650.419922 19.0 651.4151 20.0 665.393311 869.0 666.397217 149.0 667.400879 19.0 1205.609497 31.0 1206.609253 72.0 1207.574829 999.0 1208.581299 404.0 1209.584473 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337870 PEPMASS=649.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 146.0682 Da; putative annotation: N/A; putative formula: C7H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337870 SCANS=16331 58.029301 106.0 58.029598 113.0 59.013199 153.0 59.013401 219.0 59.013599 192.0 59.013802 116.0 71.012703 104.0 71.013 343.0 71.013298 669.0 71.013603 999.0 71.013802 942.0 71.014099 590.0 71.014397 265.0 72.992996 126.0 74.024597 118.0 78.959 125.0 84.045303 163.0 84.045601 183.0 84.045998 126.0 85.028999 106.0 85.029297 169.0 85.029701 180.0 85.030098 121.0 89.024002 197.0 89.024399 291.0 89.024803 267.0 89.0252 166.0 101.023399 220.0 101.023903 387.0 101.024399 517.0 101.024902 413.0 101.025398 243.0 113.023903 113.0 113.024399 138.0 113.025002 103.0 119.035103 131.0 127.050301 149.0 127.051003 236.0 127.051697 244.0 127.052299 160.0 145.059692 149.0 145.060501 358.0 145.061401 584.0 145.062195 661.0 145.063004 461.0 145.063904 246.0 179.054794 120.0 179.055893 183.0 179.057098 175.0 179.058197 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337871 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 216.0795 Da; putative annotation: N/A; putative formula: C6H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337871 SCANS=16332 59.012901 630.0 59.020302 234.0 62.7878 214.0 69.554398 208.0 71.012604 361.0 72.992104 784.0 73.028503 999.0 75.007698 392.0 77.539101 213.0 81.033897 269.0 83.013 382.0 83.0495 292.0 85.028397 379.0 86.338097 208.0 87.007797 810.0 87.043999 276.0 89.023499 244.0 95.049202 274.0 97.028503 468.0 99.007599 585.0 99.0438 291.0 101.023399 718.0 107.049004 309.0 111.007599 271.0 111.044098 483.0 113.023598 288.0 115.919403 287.0 116.927803 296.0 123.043701 523.0 125.023598 293.0 125.060204 370.0 125.872101 242.0 127.038803 508.0 133.065308 280.0 137.060196 411.0 139.039001 392.0 149.059601 264.0 151.075195 230.0 153.054993 318.0 160.841705 612.0 162.838104 391.0 167.0336 282.0 191.072205 221.0 193.087402 264.0 215.073395 238.0 222.015106 427.0 222.040298 466.0 223.098404 230.0 328.815887 264.0 557.207703 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337872 PEPMASS=446.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 105.0429 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-82_NEG:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337872 SCANS=16333 113.0243 42.0 119.035103 40.0 131.034607 20.0 133.051102 12.0 143.034805 93.0 149.044998 17.0 161.046295 999.0 179.055405 481.0 221.067307 163.0 263.075287 190.0 281.088104 165.0 305.089386 18.0 323.098114 55.0 341.110413 957.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337873 PEPMASS=779.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 600.1509 Da; putative annotation: N/A; putative formula: C28H29N2O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337873 SCANS=16334 59.012501 353.0 61.9869 59.0 65.348503 54.0 71.012398 632.0 72.104401 54.0 73.027901 155.0 75.157402 62.0 75.249603 60.0 85.028099 127.0 87.007103 92.0 87.862396 59.0 89.023003 802.0 91.797897 107.0 96.958298 103.0 96.967903 78.0 99.0075 66.0 101.023003 620.0 110.211899 56.0 112.976898 97.0 112.9842 999.0 113.023102 618.0 119.033897 371.0 125.022797 161.0 127.0 222.0 131.033905 143.0 139.000107 471.0 141.016098 270.0 143.033295 131.0 146.977097 71.0 153.015396 150.0 161.044098 226.0 179.055099 532.0 181.904007 58.0 184.414505 59.0 187.022095 135.0 207.908401 56.0 221.065399 547.0 239.952103 57.0 243.048599 286.0 289.05249 188.0 300.439209 64.0 300.691986 64.0 383.118805 374.0 405.100891 92.0 503.28009 58.0 545.173218 151.0 588.936279 97.0 670.146118 70.0 717.45282 60.0 737.086426 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337874 PEPMASS=427.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 132.1362 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:10679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337874 SCANS=16335 51.373199 95.0 52.2052 89.0 56.140499 108.0 56.744598 100.0 58.486698 95.0 59.622002 93.0 59.779301 103.0 71.508202 129.0 71.795097 108.0 74.332199 131.0 74.952797 105.0 80.593102 113.0 83.049698 349.0 86.905998 102.0 86.995796 109.0 91.9142 122.0 94.140602 113.0 99.999298 113.0 101.353401 111.0 101.4105 105.0 101.6035 113.0 112.8368 113.0 119.050201 158.0 122.510002 114.0 135.6315 130.0 143.107605 635.0 189.091995 999.0 193.905106 148.0 195.356506 139.0 219.563995 118.0 222.0784 112.0 230.1987 131.0 231.160599 196.0 295.134399 400.0 335.270905 119.0 368.1828 164.0 426.993195 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337875 PEPMASS=550.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 294.2151 Da; putative annotation: N/A; putative formula: C10H22N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_20:scan:6470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337875 SCANS=16336 255.226105 297.0 255.228607 971.0 255.228607 999.0 256.105011 609.0 256.232208 602.0 256.272888 461.0 452.277588 723.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337876 PEPMASS=917.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 470.0839 Da; putative annotation: N/A; putative formula: C17H19N4O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:9397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337876 SCANS=16337 58.549801 16.0 59.4189 13.0 62.045502 12.0 71.475098 12.0 101.333702 14.0 103.080803 14.0 120.363602 13.0 144.434601 17.0 151.003601 79.0 178.991898 14.0 178.998306 86.0 187.448898 16.0 212.143295 14.0 255.030197 35.0 271.024994 68.0 300.013611 11.0 300.027496 953.0 301.035004 999.0 302.038696 155.0 310.212311 17.0 323.01709 90.0 363.219208 19.0 447.092987 876.0 448.096588 210.0 464.817505 16.0 505.22821 16.0 568.34259 19.0 634.771912 17.0 663.247009 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337877 PEPMASS=1003.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 810.2697 Da; putative annotation: N/A; putative formula: C49H48O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337877 SCANS=16338 57.5172 47.0 59.014301 65.0 64.129402 53.0 64.402199 48.0 67.668701 68.0 71.014099 107.0 72.993202 89.0 73.0298 93.0 76.4123 64.0 77.620003 58.0 85.029701 56.0 87.009201 51.0 89.024399 62.0 96.960503 999.0 101.024597 70.0 103.004601 62.0 113.025002 232.0 122.208298 47.0 125.025299 165.0 125.7976 46.0 131.035904 91.0 166.138 54.0 175.025696 78.0 193.035995 510.0 247.839905 56.0 337.078888 91.0 355.600403 59.0 517.142212 104.0 629.000793 54.0 841.253479 106.0 1003.304382 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337878 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 163.9956 Da; putative annotation: N/A; putative formula: C4H4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:6544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337878 SCANS=16339 58.313702 74.0 59.012901 64.0 65.348999 63.0 73.028702 85.0 79.841003 69.0 80.647301 73.0 82.965599 74.0 88.9618 71.0 91.912804 143.0 93.051399 88.0 104.982597 75.0 112.985001 74.0 117.019302 89.0 119.049896 118.0 121.028801 77.0 123.709602 77.0 125.0242 113.0 129.693604 73.0 149.060501 89.0 163.0401 268.0 164.011902 105.0 169.014603 129.0 177.020706 116.0 177.055496 184.0 178.998901 93.0 179.283997 74.0 179.923203 81.0 191.035507 95.0 205.050598 999.0 206.053894 194.0 219.624603 82.0 248.822601 97.0 249.040604 239.0 251.018997 85.0 325.055511 151.0 339.691589 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337879 PEPMASS=371.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 178.0496 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337879 SCANS=16340 51.148102 76.0 55.013199 96.0 59.012798 622.0 68.701897 75.0 71.012802 485.0 71.6707 84.0 72.992203 125.0 73.028397 253.0 74.410896 76.0 78.958099 528.0 79.956398 90.0 80.964104 291.0 81.808601 93.0 83.012901 99.0 83.049202 88.0 85.028397 225.0 87.007797 219.0 89.023399 406.0 94.483002 86.0 96.008301 92.0 96.959099 478.0 96.968498 257.0 97.028 93.0 99.007599 153.0 100.854599 81.0 101.023399 461.0 108.207001 76.0 111.007599 84.0 113.023499 403.0 114.026703 85.0 115.039101 78.0 124.039398 102.0 127.0392 105.0 130.049896 74.0 131.033798 75.0 135.080795 102.0 143.034103 133.0 161.044907 172.0 163.060394 187.0 168.108597 86.0 191.070999 106.0 193.071503 487.0 194.074203 77.0 210.556503 142.0 291.133911 100.0 325.114502 999.0 326.117615 119.0 370.080414 169.0 371.062408 167.0 371.095398 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337880 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 178.0634 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337880 SCANS=16341 57.034 100.0 57.034401 82.0 59.013 87.0 59.0135 103.0 71.012398 186.0 71.012901 325.0 71.013496 434.0 71.014099 348.0 71.014603 203.0 72.992104 84.0 72.992699 124.0 72.993301 112.0 75.007004 179.0 75.007599 360.0 75.008202 549.0 75.008797 531.0 75.009399 334.0 75.010101 150.0 85.028503 87.0 85.029198 126.0 85.0299 111.0 87.007698 107.0 87.008499 163.0 87.0093 161.0 87.010002 102.0 93.033798 97.0 93.034698 110.0 121.0261 151.0 121.027397 342.0 121.028603 550.0 121.0299 605.0 121.031197 413.0 121.032402 214.0 129.0177 83.0 129.019104 105.0 136.051804 119.0 136.053299 142.0 136.054794 103.0 177.033096 108.0 177.035294 352.0 177.037506 678.0 177.039795 999.0 177.042007 919.0 177.044205 571.0 177.046494 248.0 195.046005 203.0 195.048492 349.0 195.051102 447.0 195.053696 342.0 195.056305 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337881 PEPMASS=224.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 135.8956 Da; putative annotation: N/A; putative formula: CP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:5649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337881 SCANS=16342 58.0056 162.0 59.012402 219.0 59.012798 416.0 59.013199 597.0 59.013699 518.0 59.014099 312.0 71.012199 284.0 71.012703 565.0 71.013298 846.0 71.013901 784.0 71.014397 488.0 71.014999 215.0 72.9925 222.0 72.993103 231.0 78.957497 310.0 78.958199 538.0 78.9589 699.0 78.959503 540.0 78.960197 315.0 85.029099 174.0 85.0298 190.0 89.023003 389.0 89.023804 662.0 89.024597 818.0 89.025398 604.0 89.026199 339.0 101.022598 196.0 101.023499 339.0 101.024498 431.0 101.025497 325.0 101.026398 184.0 113.023804 181.0 113.025002 202.0 119.033997 234.0 119.035301 270.0 119.036499 187.0 121.991302 192.0 121.992599 190.0 167.044098 158.0 198.930801 270.0 198.933502 491.0 198.936096 673.0 198.938797 554.0 198.941498 333.0 224.909393 427.0 224.912598 751.0 224.915802 999.0 224.919006 799.0 224.922195 474.0 224.9254 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337882 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 386.1369 Da; putative annotation: N/A; putative formula: C14H30N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C8:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337882 SCANS=16343 54.656101 105.0 59.0131 720.0 71.013298 507.0 76.750999 117.0 89.0242 999.0 94.5168 125.0 95.818802 114.0 96.423103 127.0 101.024101 376.0 119.034897 311.0 128.848999 117.0 142.046906 128.0 147.539398 121.0 174.2108 119.0 181.054398 152.0 223.062195 228.0 339.087799 175.0 355.082214 256.0 370.103912 266.0 385.127686 746.0 403.142212 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337883 PEPMASS=405.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 208.0596 Da; putative annotation: N/A; putative formula: C8H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337883 SCANS=16344 51.9249 25.0 53.486099 23.0 54.18 24.0 58.788502 31.0 59.456902 28.0 95.012901 83.0 96.5867 27.0 105.162697 25.0 107.108299 27.0 120.035301 28.0 120.976997 26.0 122.586899 27.0 123.007698 509.0 130.3853 25.0 138.031799 400.0 153.055206 226.0 159.439102 26.0 166.998306 69.0 182.0215 342.0 182.504105 27.0 197.045303 999.0 197.746094 27.0 217.112503 29.0 295.866089 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337884 PEPMASS=488.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 293.1602 Da; putative annotation: N/A; putative formula: C20H23NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337884 SCANS=16345 51.577702 36.0 56.225899 38.0 56.993301 32.0 59.0126 34.0 60.621799 34.0 66.563698 33.0 70.583504 30.0 74.023598 136.0 75.007797 61.0 81.899002 36.0 85.028297 180.0 86.559898 38.0 99.007698 79.0 111.0075 61.0 111.105904 33.0 115.075401 604.0 129.018295 434.0 133.373901 33.0 159.028793 188.0 172.097 295.0 177.039597 250.0 195.049896 59.0 216.078003 105.0 293.123901 999.0 488.212494 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337885 PEPMASS=521.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337885 SCANS=16346 57.034 71.0 58.193501 79.0 59.012798 285.0 59.7645 77.0 59.946999 87.0 66.251999 85.0 71.012802 186.0 71.4608 81.0 72.557297 100.0 73.028297 247.0 85.652199 74.0 89.0233 226.0 97.028397 126.0 97.0476 115.0 101.0233 999.0 103.038902 97.0 111.052696 92.0 113.023003 125.0 119.033997 160.0 143.033798 264.0 149.0961 157.0 161.044495 363.0 163.060196 236.0 205.070496 202.0 215.860703 252.0 247.081207 390.0 303.505615 178.0 418.289215 82.0 475.218109 493.0 479.990906 90.0 520.845276 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337886 PEPMASS=683.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 342.204 Da; putative annotation: N/A; putative formula: C18H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337886 SCANS=16347 56.160099 70.0 59.012798 100.0 63.107601 62.0 63.366001 68.0 64.528397 90.0 71.012901 129.0 83.012604 113.0 86.046204 85.0 89.023201 136.0 101.023399 113.0 113.023201 245.0 113.059601 288.0 115.075302 262.0 118.348701 74.0 119.033798 106.0 128.025604 81.0 133.101303 157.0 134.666702 68.0 143.932297 78.0 227.301498 84.0 242.139297 136.0 243.122894 999.0 243.135406 99.0 244.876999 83.0 280.688812 83.0 303.497498 152.0 303.5177 71.0 323.098114 314.0 327.070709 81.0 341.108093 926.0 439.180908 203.0 444.2435 78.0 543.796997 99.0 543.85083 83.0 620.880127 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337887 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.026 Da; putative annotation: N/A; putative formula: C3H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337887 SCANS=16348 59.013699 52.0 59.809399 20.0 64.339897 24.0 65.650597 24.0 71.013603 30.0 75.0084 30.0 76.368797 26.0 85.029297 130.0 95.013199 30.0 99.009003 34.0 103.0037 38.0 113.0243 303.0 175.025604 78.0 177.019196 999.0 177.055206 260.0 202.614807 25.0 215.807693 23.0 221.5802 26.0 285.146393 74.0 335.653015 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337888 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 196.1467 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_95NEG:scan:5466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337888 SCANS=16349 71.013802 68.0 72.993401 108.0 73.317001 22.0 75.008904 52.0 81.343803 25.0 82.057198 20.0 83.831703 20.0 85.0298 148.0 87.009102 53.0 95.014 35.0 95.570801 23.0 96.960602 38.0 98.206299 21.0 99.009003 24.0 101.024696 91.0 101.775299 26.0 103.003899 40.0 113.025002 321.0 116.9291 26.0 121.5336 21.0 131.035004 72.0 149.873795 26.0 166.785797 23.0 168.703094 23.0 169.160294 28.0 175.025604 52.0 179.394608 21.0 190.666 29.0 193.028107 26.0 193.036697 305.0 213.151306 200.0 226.479706 28.0 234.121902 24.0 253.218597 26.0 263.745605 25.0 348.266388 22.0 389.18399 999.0 389.250488 47.0 389.277588 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337889 PEPMASS=641.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 208.0776 Da; putative annotation: N/A; putative formula: C8H18O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D19_NEG:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337889 SCANS=16350 79.956802 11.0 96.9561 11.0 96.959503 201.0 105.033897 13.0 120.020897 24.0 121.028801 358.0 127.112099 94.0 129.127701 15.0 134.036407 10.0 149.023499 69.0 172.051697 13.0 177.0186 42.0 207.068604 270.0 209.084396 146.0 215.143295 34.0 231.138306 26.0 233.153793 11.0 259.132904 123.0 262.156403 136.0 263.163788 32.0 277.143402 537.0 290.151215 253.0 291.159302 11.0 345.278687 14.0 361.273499 22.0 389.268097 288.0 433.257599 999.0 641.333984 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337890 PEPMASS=324.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 131.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337890 SCANS=16351 57.9758 48.0 59.0145 22.0 72.992996 43.0 79.957703 34.0 85.029198 30.0 89.024498 20.0 101.024002 29.0 103.005798 26.0 113.024101 150.0 116.0504 17.0 118.981903 33.0 131.034897 124.0 133.013306 22.0 157.013702 35.0 160.041107 85.0 163.022995 21.0 166.054001 18.0 169.0858 19.0 175.024597 201.0 192.419205 34.0 193.035294 999.0 194.037994 288.0 195.040405 69.0 199.020996 20.0 253.121201 23.0 255.085999 21.0 269.118103 30.0 272.034607 236.0 273.040894 36.0 274.03891 30.0 275.106598 28.0 283.131805 23.0 295.129913 274.0 296.129486 52.0 303.024811 18.0 303.0625 29.0 309.137512 42.0 310.161987 34.0 310.993591 18.0 311.117615 33.0 311.150513 24.0 311.286591 17.0 312.002686 53.0 313.083313 29.0 313.162109 24.0 314.004486 24.0 314.17041 25.0 315.180695 29.0 320.096985 19.0 321.0383 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337891 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 85.0141 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_59NEG:scan:2591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337891 SCANS=16352 70.197502 97.0 80.429497 100.0 82.6465 97.0 88.508202 98.0 99.009399 104.0 109.549103 105.0 116.578003 106.0 128.051605 344.0 131.038803 122.0 144.046997 999.0 145.317001 107.0 146.062698 786.0 190.052994 869.0 196.269196 117.0 211.5448 127.0 217.948303 120.0 224.049606 105.0 230.223404 109.0 232.863007 104.0 250.264999 103.0 258.040985 133.0 261.194489 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337892 PEPMASS=1023.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 830.3694 Da; putative annotation: N/A; putative formula: C60H50N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent3:scan:7115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337892 SCANS=16353 71.012299 103.0 72.991501 281.0 85.027901 116.0 87.007004 60.0 89.022903 30.0 95.707802 38.0 95.713699 49.0 99.0075 24.0 101.022697 38.0 103.0019 56.0 105.0177 30.0 107.821098 24.0 112.014999 38.0 112.9841 28.0 113.015701 28.0 113.023003 371.0 129.0177 26.0 131.0336 43.0 133.013199 140.0 153.015396 43.0 154.994904 403.0 162.209 23.0 166.994995 28.0 175.023804 58.0 193.034393 328.0 205.033997 34.0 215.014999 26.0 242.588501 24.0 271.006897 65.0 439.321198 49.0 695.807617 24.0 861.389771 999.0 862.392273 32.0 863.405273 28.0 873.392883 64.0 917.37793 282.0 979.41571 64.0 1023.396484 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337893 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337893 SCANS=16354 52.796799 82.0 58.186001 85.0 59.012501 660.0 66.687401 86.0 70.473801 253.0 71.012299 340.0 73.028 89.0 80.963898 208.0 85.028198 147.0 89.023102 156.0 101.022903 200.0 115.038002 118.0 133.048798 169.0 141.606201 93.0 151.310806 86.0 171.677399 82.0 257.837402 84.0 276.878204 903.0 294.888092 162.0 295.1026 999.0 295.228607 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337894 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 496.3032 Da; putative annotation: N/A; putative formula: C27H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:12277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337894 SCANS=16355 52.601601 72.0 59.013 399.0 67.416397 90.0 71.0131 624.0 73.028801 255.0 73.0467 84.0 78.791801 89.0 83.741402 77.0 85.029099 176.0 85.172897 105.0 89.021698 77.0 89.023903 601.0 91.330498 102.0 91.912697 164.0 99.008301 96.0 101.024101 457.0 112.027603 89.0 112.985497 999.0 113.024399 433.0 124.2957 91.0 127.039803 183.0 131.034805 246.0 140.193405 84.0 143.258606 108.0 161.045395 667.0 175.420303 91.0 191.056595 128.0 192.280197 97.0 209.397903 109.0 215.129593 95.0 338.998108 100.0 369.01181 117.0 377.993103 107.0 429.646515 112.0 467.301605 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337895 PEPMASS=285.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337895 SCANS=16356 59.013199 148.0 71.013298 120.0 73.0289 17.0 75.008301 45.0 78.958603 326.0 85.029099 14.0 88.0401 999.0 88.987801 58.0 89.024101 341.0 89.026901 13.0 89.043503 14.0 90.027397 10.0 91.9142 14.0 96.969398 142.0 101.0243 189.0 104.035103 25.0 110.985298 33.0 113.0243 50.0 114.019798 11.0 119.035004 62.0 122.888802 11.0 122.966003 20.0 124.007599 25.0 130.051102 82.0 131.035004 73.0 149.045502 208.0 150.048996 15.0 160.061401 242.0 161.065002 15.0 165.040207 73.0 171.776596 10.0 172.062195 22.0 176.026001 11.0 179.056198 12.0 184.0616 17.0 186.865204 10.0 189.0522 18.0 190.072296 27.0 195.051804 23.0 200.892197 11.0 202.071899 28.0 204.216293 11.0 212.532303 11.0 225.7117 10.0 239.077301 33.0 248.997406 14.0 250.092697 55.0 267.007812 24.0 273.373993 12.0 285.019196 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337896 PEPMASS=782.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 603.5955 Da; putative annotation: N/A; putative formula: C40H77NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC29:scan:5123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337896 SCANS=16357 59.012199 612.0 64.904999 80.0 65.262199 82.0 68.343903 73.0 71.012299 413.0 81.082298 95.0 88.051903 91.0 89.022797 437.0 91.902 316.0 91.907898 374.0 101.022903 483.0 112.984001 536.0 113.022598 115.0 119.0336 121.0 173.734406 108.0 176.398407 82.0 208.243805 101.0 208.384903 102.0 237.222305 108.0 339.339294 89.0 364.357391 137.0 554.103271 126.0 620.595825 362.0 782.65033 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337897 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337897 SCANS=16358 34.968498 999.0 36.5093 73.0 36.965801 85.0 44.996498 73.0 59.011101 424.0 60.991199 73.0 71.011902 170.0 73.028702 170.0 73.829498 73.0 74.355797 73.0 81.0336 73.0 85.027496 85.0 87.010002 73.0 89.0233 254.0 97.029602 170.0 99.005402 73.0 101.023598 339.0 101.6716 73.0 105.014603 73.0 113.020699 85.0 115.040604 85.0 119.039101 85.0 125.023499 73.0 131.030807 73.0 143.030807 170.0 149.049393 73.0 161.042999 555.0 179.053406 424.0 214.062805 73.0 215.139496 73.0 221.062805 85.0 263.07959 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337898 PEPMASS=707.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 514.3148 Da; putative annotation: N/A; putative formula: C28H50O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-16-Neg_01_5830:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337898 SCANS=16359 101.023697 144.0 103.004303 133.0 113.0252 270.0 124.791298 84.0 131.036407 137.0 133.013306 149.0 161.044693 84.0 193.036301 224.0 194.038803 109.0 214.910904 126.0 299.23999 61.0 325.083099 93.0 463.160706 98.0 485.124695 98.0 500.187012 128.0 593.160583 100.0 639.32489 86.0 667.123291 70.0 669.252014 58.0 676.241821 79.0 680.571594 56.0 691.821228 56.0 707.32959 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337899 PEPMASS=200.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 57.0582 Da; putative annotation: N/A; putative formula: C3H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_08:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337899 SCANS=16360 55.020199 49.0 59.0158 154.0 125.023903 298.0 126.026802 150.0 128.106705 905.0 156.103195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337900 PEPMASS=695.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 370.2209 Da; putative annotation: N/A; putative formula: C19H35N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:BLANK-_1:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337900 SCANS=16361 119.050903 45.0 147.224106 10.0 170.005402 33.0 183.011703 999.0 184.016693 45.0 197.028107 54.0 225.060806 13.0 239.075699 20.0 297.153595 60.0 311.171692 759.0 312.172485 43.0 325.183289 815.0 326.187195 61.0 339.200989 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337901 PEPMASS=313.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:4230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337901 SCANS=16362 50.152401 32.0 52.839802 38.0 57.454899 40.0 70.854897 47.0 71.012497 79.0 72.991798 49.0 73.406303 34.0 79.102898 35.0 83.791603 40.0 89.022903 158.0 101.023201 113.0 163.060699 51.0 178.103104 49.0 181.071396 325.0 238.781693 39.0 313.114594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337902 PEPMASS=177.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 17.9844 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337902 SCANS=16363 77.084999 15.0 87.029404 166.0 97.007004 51.0 115.0112 87.0 129.082108 25.0 130.768906 16.0 132.138 13.0 134.038696 999.0 143.019394 14.0 147.047897 31.0 149.143799 11.0 159.052994 642.0 160.030304 33.0 163.003693 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337903 PEPMASS=404.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 223.2294 Da; putative annotation: N/A; putative formula: C15H29N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337903 SCANS=16364 53.140099 17.0 55.0182 34.0 57.033798 31.0 59.0103 34.0 59.013199 652.0 59.5653 20.0 65.326401 16.0 70.541199 18.0 71.013397 429.0 72.045097 19.0 72.992599 46.0 73.028999 65.0 77.737396 19.0 78.307404 19.0 83.013397 47.0 85.029198 297.0 89.024101 277.0 98.060898 45.0 101.0243 163.0 109.029503 85.0 114.055702 22.0 116.8983 20.0 140.071899 107.0 149.596802 19.0 194.103195 437.0 225.807297 21.0 227.178406 26.0 227.201706 999.0 227.225006 29.0 240.2332 890.0 240.258408 36.0 255.232193 26.0 264.232788 33.0 280.048615 22.0 282.243988 54.0 294.247589 32.0 296.259705 31.0 298.274689 31.0 300.961792 26.0 310.060303 25.0 326.269501 190.0 386.291412 56.0 404.302612 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337904 PEPMASS=747.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 82.0287 Da; putative annotation: N/A; putative formula: C2H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337904 SCANS=16365 59.014099 393.0 71.013901 58.0 89.023499 248.0 101.025101 236.0 161.048004 351.0 179.052795 574.0 251.078094 175.0 341.108887 762.0 485.131287 548.0 503.158112 62.0 647.193115 493.0 665.20697 999.0 665.241089 428.0 707.217712 883.0 707.565491 294.0 717.360474 74.0 747.333679 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337905 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 17.9659 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337905 SCANS=16366 56.8988 21.0 57.675201 19.0 59.0121 107.0 59.8461 20.0 69.032898 24.0 71.012299 149.0 72.991302 35.0 73.027702 52.0 75.007004 102.0 83.012299 65.0 85.027802 34.0 87.006897 64.0 89.022797 130.0 92.926201 50.0 94.923203 50.0 95.011703 25.0 97.027603 93.0 99.007301 115.0 99.043404 26.0 101.022797 135.0 105.017601 97.0 113.022697 193.0 115.036797 20.0 119.033401 38.0 125.022903 41.0 127.038101 28.0 129.0177 46.0 131.033096 46.0 141.018204 111.0 143.033401 103.0 143.0448 137.0 149.044205 37.0 155.032898 37.0 159.028305 52.0 161.044296 95.0 163.060699 33.0 177.039902 30.0 179.055099 59.0 182.401901 24.0 191.054504 46.0 194.030304 24.0 203.054993 32.0 205.988297 28.0 221.065704 114.0 222.890106 50.0 233.064102 43.0 245.066803 327.0 305.086395 34.0 323.098602 419.0 359.07489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337906 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: 3-coumaric acid|3-(3-hydroxyphenyl)prop-2-enoic acid (delta mass: 14.4599 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S077:scan:6468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337906 SCANS=16367 119.050697 709.0 121.026398 315.0 134.038101 99.0 135.046204 232.0 136.070801 203.0 163.041504 999.0 174.952698 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337907 PEPMASS=298.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoetharine (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_7HRS_A_LIPID_132_NEG_19Apr16_Legolas_HSS-T3_A925:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337907 SCANS=16368 151.191498 376.0 165.982101 48.0 176.080597 160.0 197.137802 168.0 217.163605 300.0 225.110504 250.0 238.145203 999.0 254.135803 261.0 270.352386 54.0 280.153992 431.0 283.027008 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337908 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 307.1156 Da; putative annotation: N/A; putative formula: C11H9N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337908 SCANS=16369 56.574299 15.0 56.5784 30.0 56.5825 18.0 59.014 32.0 72.993103 26.0 73.029404 78.0 75.008797 19.0 80.965302 20.0 87.009003 31.0 125.061401 16.0 137.060806 15.0 139.076401 15.0 151.076599 15.0 165.0923 15.0 202.078903 999.0 203.082596 122.0 205.088196 20.0 315.1586 18.0 329.140411 16.0 356.558105 15.0 357.136688 21.0 371.185394 16.0 389.157806 20.0 389.194702 40.0 401.125885 15.0 401.159698 29.0 403.139404 15.0 405.192505 18.0 415.178986 17.0 421.189209 18.0 421.220306 27.0 433.153015 24.0 433.185486 50.0 433.223389 24.0 447.202087 20.0 447.236206 17.0 463.194092 29.0 463.235992 18.0 465.174805 45.0 465.210907 102.0 465.247009 33.0 477.137085 38.0 477.174591 62.0 477.212189 21.0 483.639709 15.0 491.189697 18.0 491.228912 21.0 509.166199 186.0 509.200714 461.0 509.242096 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337909 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 126.0326 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337909 SCANS=16370 55.018002 111.0 57.033798 198.0 59.013 705.0 61.987499 37.0 68.997704 60.0 69.033798 140.0 71.013199 999.0 72.016403 51.0 72.992401 313.0 73.028801 227.0 75.008003 291.0 78.958504 278.0 79.956802 380.0 80.964401 37.0 81.9524 49.0 83.0131 49.0 85.028999 925.0 87.008301 397.0 87.044701 54.0 89.023903 130.0 92.085297 47.0 95.013298 61.0 96.959801 881.0 97.029198 107.0 98.955704 53.0 99.008499 270.0 101.0242 167.0 103.0037 62.0 108.045403 35.0 110.024696 762.0 111.0084 55.0 113.024399 594.0 114.027298 38.0 114.951698 63.0 115.039902 39.0 116.070999 34.0 117.019203 104.0 123.008698 52.0 125.024597 47.0 128.035202 58.0 129.019196 52.0 132.917297 43.0 134.865204 48.0 143.035095 364.0 159.892502 35.0 175.024506 51.0 211.921097 60.0 240.051193 41.0 253.083298 46.0 319.068115 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337910 PEPMASS=965.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rebaudioside B (delta mass: 162.0457 Da; putative annotation: N/A; putative formula: C7H7N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_QC_mix_Neg_MS2:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337910 SCANS=16371 78.359001 11.0 85.028 26.0 89.023003 41.0 101.023102 51.0 109.568497 14.0 113.023201 45.0 125.023499 14.0 154.706894 12.0 206.358398 14.0 213.060806 12.0 214.798492 12.0 264.788086 13.0 307.369904 15.0 317.208893 367.0 318.058014 16.0 318.089111 14.0 413.228485 112.0 461.24881 31.0 479.260895 109.0 623.301208 21.0 641.310608 167.0 803.362793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337911 PEPMASS=669.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 404.1479 Da; putative annotation: N/A; putative formula: C14H24N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337911 SCANS=16372 71.012901 108.0 93.0336 270.0 96.991997 95.0 108.020798 93.0 112.984398 90.0 119.049202 841.0 120.052498 86.0 121.028503 199.0 123.044296 72.0 131.049301 281.0 132.057205 376.0 133.065399 116.0 134.036697 88.0 135.044296 200.0 143.049393 98.0 145.028595 204.0 145.064499 117.0 147.044296 185.0 147.080597 179.0 151.0392 72.0 159.044403 287.0 160.051895 77.0 161.060104 65.0 163.039307 999.0 164.042999 115.0 175.076004 92.0 177.055099 301.0 178.061203 72.0 189.055206 66.0 191.070908 178.0 211.076202 363.0 223.076096 147.0 237.091904 426.0 238.097504 126.0 239.107605 67.0 253.087097 145.0 265.087097 998.0 266.090302 204.0 267.100891 69.0 311.092102 83.0 327.086212 88.0 327.123596 197.0 329.139191 328.0 330.14389 66.0 341.14151 71.0 349.2034 72.0 505.18631 199.0 506.189514 93.0 519.202515 175.0 520.205505 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337912 PEPMASS=789.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 626.4764 Da; putative annotation: N/A; putative formula: C37H70O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337912 SCANS=16373 56.562599 75.0 59.012699 699.0 60.479401 68.0 61.987301 261.0 68.994598 162.0 69.032997 75.0 71.012802 290.0 72.991997 148.0 73.028397 281.0 74.913101 87.0 85.028397 235.0 87.007698 285.0 87.044098 106.0 89.023399 235.0 94.933601 82.0 99.997704 95.0 101.023399 272.0 103.039101 196.0 112.984497 182.0 115.038902 374.0 119.033997 128.0 131.033997 501.0 143.034103 556.0 145.050201 186.0 163.060699 401.0 205.071106 557.0 222.384201 172.0 225.185593 999.0 226.188293 208.0 236.241699 92.0 253.217804 464.0 279.231415 202.0 316.483185 87.0 535.306091 104.0 554.524109 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337913 PEPMASS=205.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 12.0156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:3930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337913 SCANS=16374 57.031101 856.0 59.007198 999.0 61.986801 999.0 71.004402 999.0 85.000099 856.0 87.015099 856.0 89.019203 856.0 92.065498 856.0 97.027 856.0 101.016701 856.0 103.032501 856.0 113.018204 999.0 115.014 856.0 119.012199 856.0 133.053696 856.0 134.054092 856.0 144.109802 856.0 147.045105 856.0 159.891205 856.0 175.0242 856.0 177.021103 856.0 189.047607 856.0 205.114304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337914 PEPMASS=665.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 486.3364 Da; putative annotation: N/A; putative formula: C31H42N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098406_n:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337914 SCANS=16375 54.494099 251.0 59.012299 694.0 71.012299 494.0 74.773903 311.0 89.022903 999.0 96.957802 308.0 98.665802 264.0 112.9842 391.0 113.023003 412.0 117.639702 283.0 119.033699 278.0 129.413696 296.0 179.055893 390.0 209.079605 324.0 265.148712 467.0 417.628906 348.0 526.071472 393.0 623.2052 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337915 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine - 40.0 eV (delta mass: 54.009 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337915 SCANS=16376 51.1717 29.0 51.949902 30.0 55.280499 32.0 59.009499 56.0 59.012501 999.0 71.012497 533.0 71.351196 43.0 72.991501 60.0 73.667198 37.0 79.9561 35.0 83.012398 42.0 85.028198 98.0 89.023003 311.0 95.012703 62.0 98.924797 35.0 101.023003 227.0 113.022903 147.0 119.033501 180.0 131.033798 40.0 135.043396 37.0 150.978394 32.0 160.048996 37.0 165.145493 36.0 179.054993 42.0 279.053589 95.0 279.109802 390.0 279.13739 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337916 PEPMASS=424.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 265.9961 Da; putative annotation: N/A; putative formula: C13H2N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_502:scan:7654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337916 SCANS=16377 50.614101 54.0 50.911999 44.0 51.622799 53.0 64.300903 54.0 66.5495 66.0 81.515099 52.0 81.905701 53.0 96.693901 56.0 129.021194 56.0 130.066193 69.0 142.029999 261.0 157.053406 592.0 158.061295 999.0 220.040604 67.0 252.022705 315.0 253.029297 77.0 280.017609 214.0 314.269287 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337917 PEPMASS=356.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoisobutyl phthalate (delta mass: 135.843 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089765:B4:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337917 SCANS=16378 55.329102 18.0 62.272598 22.0 71.0494 86.0 72.559402 23.0 80.417297 20.0 83.397102 21.0 84.990402 30.0 87.212196 22.0 100.3843 26.0 112.985497 54.0 121.029297 106.0 130.983704 137.0 134.037506 176.0 136.871902 30.0 141.053207 83.0 146.961197 245.0 149.096802 36.0 152.225494 24.0 158.978394 464.0 159.979797 37.0 167.713898 22.0 174.955994 999.0 175.960693 26.0 177.092194 85.0 183.011703 31.0 199.007401 34.0 221.082306 550.0 222.085098 35.0 234.764999 29.0 236.451401 24.0 260.943298 29.0 311.987488 29.0 330.723999 25.0 357.174988 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337918 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-hydroxybenzoate (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337918 SCANS=16379 107.049004 72.0 108.020401 42.0 112.984299 22.0 123.007599 89.0 123.043701 23.0 124.010696 13.0 136.015503 999.0 137.018799 49.0 151.039093 241.0 151.111694 13.0 161.011505 13.0 165.054703 18.0 176.034302 42.0 179.0215 50.0 180.005707 118.0 194.044998 48.0 195.029404 757.0 195.066299 20.0 195.101898 20.0 195.138107 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337919 PEPMASS=599.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 298.1038 Da; putative annotation: N/A; putative formula: C11H10N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337919 SCANS=16380 57.033001 312.0 58.513901 101.0 58.9249 120.0 59.012199 106.0 61.276402 116.0 71.012299 124.0 86.712097 134.0 99.043701 302.0 101.022903 207.0 113.023003 145.0 124.015503 206.0 125.022903 300.0 131.070206 219.0 138.031006 410.0 139.038696 999.0 165.053802 233.0 183.0271 303.0 188.041397 125.0 225.038605 304.0 266.827301 135.0 271.061493 133.0 283.081207 373.0 295.021301 162.0 304.107513 139.0 323.074799 323.0 421.632904 132.0 448.457214 167.0 467.118103 763.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337920 PEPMASS=159.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 10.8939 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220828_ACN_6:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337920 SCANS=16381 56.892399 49.0 57.033798 78.0 58.098801 57.0 59.0131 484.0 69.834198 57.0 71.0131 609.0 73.028801 547.0 73.925598 57.0 83.013496 130.0 85.029099 651.0 88.112396 64.0 89.024101 195.0 91.020798 64.0 95.013901 145.0 97.029503 71.0 99.008598 90.0 101.024399 162.0 113.024498 159.0 116.9207 133.0 116.928398 999.0 125.900398 69.0 131.035202 284.0 142.925293 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337921 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 486.1578 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_44_P-SW-Ms-Inc_4__44:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337921 SCANS=16382 71.013603 273.0 73.029404 210.0 73.123398 129.0 80.2631 152.0 86.836098 143.0 89.024498 291.0 96.5214 143.0 97.029602 203.0 100.413696 147.0 101.024803 392.0 113.024597 365.0 115.347198 136.0 161.046097 869.0 169.061401 143.0 175.027496 154.0 179.056793 165.0 207.6651 171.0 341.109406 445.0 352.313202 163.0 395.281708 156.0 503.1651 225.0 749.24408 322.0 809.252686 198.0 827.269287 573.0 869.27417 345.0 911.292175 231.0 989.326172 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337922 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 116.0473 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337922 SCANS=16383 55.017502 196.0 59.012501 999.0 71.012398 359.0 73.028 259.0 78.957497 317.0 94.106003 137.0 94.642303 134.0 96.9589 187.0 101.023102 183.0 110.071404 154.0 115.038597 133.0 133.048904 222.0 135.029602 541.0 136.018204 117.0 166.604599 130.0 267.074188 207.0 267.109711 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337923 PEPMASS=725.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 576.2575 Da; putative annotation: N/A; putative formula: C33H41N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337923 SCANS=16384 59.012699 139.0 61.924099 99.0 67.5532 104.0 71.012703 201.0 89.023499 131.0 95.247704 92.0 109.246201 114.0 113.0233 184.0 128.034302 999.0 131.034103 213.0 141.330505 100.0 239.066498 188.0 306.199097 212.0 435.873901 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337924 PEPMASS=352.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 123.0184 Da; putative annotation: N/A; putative formula: C3HN5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337924 SCANS=16385 78.960403 545.0 96.971901 999.0 138.980301 92.0 140.018295 417.0 152.006302 32.0 158.927902 247.0 176.939407 295.0 219.983093 232.0 236.037598 120.0 254.054199 166.0 261.99649 85.0 352.018188 808.0 352.039612 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337925 PEPMASS=428.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 85.068 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G4:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337925 SCANS=16386 59.013199 627.0 67.793198 221.0 68.374397 223.0 71.013298 727.0 79.889 213.0 89.0242 999.0 90.983597 255.0 101.024597 441.0 119.0354 265.0 129.295502 245.0 129.690094 239.0 137.909195 260.0 139.216507 277.0 165.669998 266.0 168.746597 268.0 171.991196 318.0 179.056396 277.0 202.487305 300.0 272.49939 305.0 343.127502 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337926 PEPMASS=946.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 638.4778 Da; putative annotation: N/A; putative formula: C39H66N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337926 SCANS=16387 83.012901 179.0 87.007896 999.0 88.011101 99.0 100.039101 90.0 101.0233 72.0 112.039299 76.0 112.984596 657.0 113.023499 121.0 126.055298 108.0 142.049896 120.0 150.055801 63.0 154.050201 159.0 166.727203 53.0 168.065796 135.0 170.044998 121.0 210.526596 50.0 271.404205 58.0 290.087891 769.0 291.091187 155.0 296.325104 57.0 305.037811 215.0 621.5979 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337927 PEPMASS=1091.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 750.43 Da; putative annotation: N/A; putative formula: C52H54N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337927 SCANS=16388 71.0149 18.0 85.032997 39.0 87.015701 41.0 89.027901 61.0 97.028702 30.0 99.012802 18.0 99.056198 16.0 101.023903 276.0 109.458603 14.0 113.024696 349.0 119.035004 159.0 125.024597 128.0 131.0336 27.0 134.038193 21.0 141.025101 17.0 143.033997 144.0 145.051697 19.0 149.044998 27.0 155.035507 28.0 161.044006 498.0 167.0336 47.0 167.071396 42.0 179.055496 508.0 185.047104 30.0 203.053406 16.0 221.065903 403.0 233.060501 25.0 245.068695 90.0 263.077789 195.0 305.094788 24.0 323.098999 213.0 324.102814 23.0 333.230988 23.0 341.109985 47.0 383.122192 161.0 384.107086 16.0 407.1185 101.0 425.129913 68.0 426.134888 14.0 485.145111 43.0 559.38208 12.0 721.419189 43.0 722.425598 13.0 883.473572 144.0 884.471619 27.0 945.456421 19.0 1045.174927 21.0 1045.522095 999.0 1046.527344 374.0 1047.526245 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337928 PEPMASS=1397.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 1056.629 Da; putative annotation: N/A; putative formula: C48H96O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337928 SCANS=16389 71.014801 76.0 83.016098 47.0 85.029701 56.0 87.009697 103.0 89.024696 341.0 97.030899 110.0 99.008003 171.0 99.0448 686.0 101.024101 988.0 111.008102 50.0 111.0429 48.0 113.023903 709.0 114.028999 53.0 115.042702 85.0 119.035896 614.0 125.027397 299.0 131.032196 106.0 139.037292 45.0 141.018295 53.0 143.035004 356.0 145.054199 81.0 149.046295 55.0 161.045303 999.0 179.054703 793.0 180.060196 55.0 185.045898 67.0 203.054596 120.0 221.066193 486.0 222.072998 139.0 233.064407 106.0 245.067596 176.0 263.076996 295.0 305.084686 78.0 323.100891 248.0 383.119507 105.0 485.165588 83.0 1088.583496 51.0 1089.599976 48.0 1249.625977 204.0 1250.616211 219.0 1251.630249 230.0 1252.627075 107.0 1267.622437 113.0 1268.678345 55.0 1269.664795 68.0 1349.662964 326.0 1350.684326 443.0 1351.685425 422.0 1352.690186 163.0 1353.696289 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337929 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 152.0239 Da; putative annotation: N/A; putative formula: C4H9O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337929 SCANS=16390 65.013802 53.0 65.014 87.0 65.014297 100.0 65.014503 70.0 67.029701 46.0 67.029999 57.0 67.030197 42.0 79.956703 42.0 79.9571 68.0 79.957397 76.0 79.957802 52.0 80.964996 50.0 80.965302 52.0 83.0243 119.0 83.024696 210.0 83.025002 285.0 83.025398 233.0 83.025803 138.0 83.0261 50.0 96.959503 60.0 96.9599 89.0 96.960403 82.0 96.9608 51.0 108.019997 54.0 108.0205 57.0 109.002998 41.0 109.003601 81.0 109.004097 122.0 109.004601 116.0 109.005203 73.0 111.017998 87.0 111.0186 310.0 111.019096 642.0 111.019699 996.0 111.020203 999.0 111.020798 646.0 111.021301 313.0 111.021896 90.0 151.0233 49.0 151.0242 176.0 151.025101 346.0 151.025894 516.0 151.026794 481.0 151.027695 302.0 151.028595 135.0 155.007904 48.0 155.008804 91.0 155.009796 131.0 155.010696 116.0 155.011597 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337930 PEPMASS=585.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 406.0298 Da; putative annotation: N/A; putative formula: C17H6N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337930 SCANS=16391 59.013699 519.0 71.014 999.0 72.993103 161.0 78.959 332.0 80.9748 631.0 85.029404 358.0 89.024498 282.0 113.024101 473.0 143.035095 270.0 153.016296 240.0 155.0327 145.0 161.045395 310.0 179.0504 274.0 215.191299 297.0 225.299698 126.0 243.018707 198.0 304.814697 281.0 341.064209 242.0 383.065887 619.0 405.0401 573.0 503.091705 175.0 536.512573 135.0 585.177307 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337931 PEPMASS=585.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 406.0298 Da; putative annotation: N/A; putative formula: C17H6N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337931 SCANS=16392 59.013901 435.0 71.014 999.0 71.8367 184.0 78.959099 383.0 80.838203 173.0 80.9748 743.0 85.029602 309.0 89.024399 187.0 97.029701 253.0 101.024696 313.0 101.083603 174.0 113.024498 500.0 143.034805 355.0 152.428604 162.0 153.017502 317.0 155.033401 230.0 161.045593 608.0 194.620697 158.0 216.290604 192.0 221.045105 178.0 253.591095 188.0 276.158813 171.0 303.026703 229.0 304.807404 347.0 383.067413 494.0 405.042389 270.0 422.474487 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337932 PEPMASS=327.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 129.9574 Da; putative annotation: N/A; putative formula: C2H-1N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337932 SCANS=16393 54.551998 76.0 57.966202 84.0 59.012299 186.0 63.2714 90.0 69.029701 91.0 71.012001 140.0 72.991203 159.0 77.272202 93.0 87.658203 100.0 96.958603 222.0 102.947304 240.0 121.027802 162.0 122.536003 115.0 129.053696 99.0 138.031403 148.0 146.937607 239.0 146.960297 129.0 149.023605 279.0 153.054703 347.0 181.048904 121.0 182.021301 410.0 197.044693 999.0 248.729202 112.0 267.030701 178.0 299.007996 540.0 299.0383 131.0 311.981415 140.0 327.003296 576.0 327.048889 166.0 327.110107 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337933 PEPMASS=477.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 308.2347 Da; putative annotation: N/A; putative formula: C19H32O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:7391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337933 SCANS=16394 50.896 24.0 55.741402 25.0 57.978001 25.0 61.987 45.0 62.559601 25.0 65.4711 31.0 75.110901 28.0 79.1632 30.0 89.449303 29.0 102.843697 27.0 107.955101 26.0 114.160202 29.0 116.927399 37.0 117.0467 33.0 121.027901 62.0 123.0438 140.0 138.420898 28.0 139.111801 72.0 149.022995 95.0 150.030899 443.0 150.042007 33.0 151.038803 999.0 152.995193 30.0 164.046295 56.0 165.054306 67.0 223.873093 28.0 301.034912 37.0 445.257202 194.0 477.281799 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337934 PEPMASS=543.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 362.1743 Da; putative annotation: N/A; putative formula: C21H22N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337934 SCANS=16395 55.017601 64.0 57.033199 150.0 59.009899 71.0 59.012501 688.0 69.033203 55.0 71.012497 999.0 72.9916 383.0 73.028198 432.0 83.012398 156.0 83.048798 183.0 85.028198 607.0 87.0075 506.0 87.043602 206.0 89.023003 521.0 91.899498 75.0 95.012497 59.0 97.028297 164.0 99.0075 232.0 99.0438 233.0 101.0233 694.0 102.008904 61.0 109.028801 67.0 109.064499 123.0 112.015404 81.0 113.0233 842.0 115.038597 194.0 123.043999 220.0 125.023399 141.0 125.059799 232.0 129.054703 67.0 131.034302 67.0 139.075607 122.0 141.054703 127.0 143.034103 163.0 153.055603 78.0 157.086395 104.0 159.101303 56.0 161.044495 143.0 161.132797 93.0 169.049896 75.0 205.123596 118.0 211.008102 55.0 235.134598 115.0 335.188507 87.0 379.178589 222.0 397.188507 108.0 467.230896 166.0 469.406311 58.0 511.219299 322.0 543.256714 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337935 PEPMASS=351.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 159.9797 Da; putative annotation: N/A; putative formula: C8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337935 SCANS=16396 58.344299 58.0 59.013199 71.0 60.2631 50.0 65.077599 52.0 66.558296 53.0 66.593597 52.0 71.013397 92.0 71.174698 61.0 72.399002 59.0 75.008301 57.0 75.520103 57.0 80.043602 53.0 85.065697 200.0 86.106796 66.0 89.024101 92.0 91.912498 142.0 91.915001 69.0 101.0243 97.0 102.527603 60.0 107.350197 59.0 113.024498 151.0 115.039803 60.0 138.056107 67.0 145.029297 68.0 161.024597 254.0 163.040207 90.0 173.045502 172.0 174.504105 53.0 179.035202 116.0 188.011993 94.0 191.035004 95.0 191.056107 999.0 205.014893 66.0 212.056107 83.0 214.998306 206.0 215.102798 62.0 216.006699 105.0 219.029907 124.0 231.029999 87.0 232.002197 85.0 242.993896 147.0 247.024796 233.0 248.032898 610.0 249.035706 77.0 251.158707 70.0 275.019806 498.0 276.025696 242.0 298.93219 70.0 311.446899 58.0 319.010498 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337936 PEPMASS=672.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ractopamine (delta mass: 372.1356 Da; putative annotation: N/A; putative formula: C16H24N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC06_Hilic_neg:scan:4809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337936 SCANS=16397 101.041298 153.0 155.091095 152.0 166.054092 354.0 169.104904 119.0 184.110397 372.0 256.12851 293.0 282.158508 999.0 287.083588 155.0 299.13681 105.0 300.166595 264.0 300.178802 423.0 323.09549 219.0 500.271515 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337937 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 45.9907 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC10:scan:30850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337937 SCANS=16398 121.066498 641.0 143.085403 741.0 171.070206 683.0 171.080597 999.0 215.073105 841.0 215.8918 83.0 219.952194 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337938 PEPMASS=387.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 194.0586 Da; putative annotation: N/A; putative formula: C3H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_099:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337938 SCANS=16399 57.033501 469.0 59.0126 987.0 72.991699 997.0 73.028 463.0 83.049103 298.0 85.028503 755.0 87.007103 999.0 101.023499 397.0 111.043701 388.0 113.022697 341.0 125.060799 332.0 131.032303 334.0 135.0793 419.0 137.094498 367.0 149.062103 367.0 149.095901 488.0 151.076508 472.0 167.106003 307.0 175.074905 336.0 175.109406 363.0 193.0513 364.0 298.891205 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337939 PEPMASS=282.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methionine sulfoxide (delta mass: 118.0418 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337939 SCANS=16400 50.980801 20.0 51.638199 21.0 55.252899 23.0 63.961102 158.0 72.007698 37.0 76.968903 135.0 79.955902 145.0 91.054001 56.0 100.039001 242.0 103.955498 25.0 149.014404 55.0 164.037796 999.0 182.861893 24.0 190.084503 29.0 217.920807 55.0 282.082306 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337940 PEPMASS=383.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 14.0195 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060131:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337940 SCANS=16401 99.012001 86.0 103.697197 87.0 107.509697 87.0 110.116203 88.0 113.3004 82.0 114.027397 86.0 117.042702 86.0 124.303299 91.0 131.372604 106.0 131.405396 85.0 131.427399 96.0 131.468903 104.0 131.474899 130.0 131.484802 137.0 131.494797 305.0 131.501694 250.0 131.507599 291.0 131.511902 193.0 131.520996 414.0 131.547104 172.0 131.570908 107.0 135.0159 88.0 151.817307 101.0 155.1073 94.0 170.675705 81.0 188.592499 82.0 193.035095 251.0 222.586197 90.0 226.867294 82.0 237.168198 87.0 259.133911 152.0 277.029388 87.0 283.110504 91.0 287.118195 105.0 291.398407 92.0 292.811707 84.0 303.195892 267.0 315.485901 89.0 321.206604 171.0 323.902008 98.0 339.217896 176.0 346.870789 89.0 347.185913 150.0 353.105499 218.0 365.196686 661.0 368.128815 999.0 369.131592 215.0 369.933411 82.0 374.377014 88.0 383.151489 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337941 PEPMASS=656.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 328.0886 Da; putative annotation: N/A; putative formula: C25H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_115NEG:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337941 SCANS=16402 55.5812 36.0 56.723999 35.0 57.816799 36.0 60.489201 39.0 63.5849 36.0 68.171898 35.0 73.850304 41.0 75.009201 92.0 85.030098 391.0 86.033401 90.0 87.009003 52.0 92.819199 32.0 95.014603 190.0 96.0177 86.0 96.173599 36.0 99.009399 180.0 113.021103 63.0 113.025299 999.0 114.028603 326.0 115.029297 160.0 117.893097 34.0 134.457993 34.0 136.651505 35.0 150.057297 521.0 151.060593 270.0 152.062103 72.0 175.026001 186.0 176.029205 86.0 177.030396 119.0 261.811401 39.0 272.081299 38.0 326.091095 467.0 327.094391 715.0 328.096313 625.0 329.098999 516.0 355.418213 43.0 383.771301 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337942 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 362.1734 Da; putative annotation: N/A; putative formula: C13H26N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337942 SCANS=16403 55.828098 108.0 57.033298 787.0 59.012501 659.0 65.592598 99.0 71.012299 419.0 75.007301 233.0 76.698799 115.0 84.392303 119.0 85.027901 962.0 87.007301 193.0 89.023003 138.0 91.7938 153.0 95.012398 213.0 99.0075 404.0 99.080101 335.0 103.002197 186.0 113.023003 999.0 115.001801 222.0 125.649696 125.0 129.018097 196.0 148.944794 141.0 173.473404 167.0 175.024307 230.0 192.565002 146.0 193.086197 546.0 217.904999 142.0 219.057205 126.0 235.941895 145.0 391.100006 288.0 469.205994 609.0 473.180786 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337943 PEPMASS=489.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 122.0259 Da; putative annotation: N/A; putative formula: CH6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337943 SCANS=16404 57.033199 83.0 59.012501 398.0 71.012398 335.0 72.991699 110.0 75.007301 310.0 75.384003 27.0 83.012398 386.0 85.028099 623.0 87.007301 153.0 89.022903 133.0 93.033096 92.0 95.012398 172.0 97.028099 41.0 99.007401 186.0 103.002296 40.0 107.048698 238.0 109.027702 72.0 113.023003 578.0 115.002403 78.0 116.985603 46.0 117.017899 93.0 118.964798 56.0 121.028 304.0 131.920593 33.0 144.980499 58.0 152.627197 31.0 173.059402 38.0 175.023697 89.0 178.817505 30.0 191.070496 131.0 226.537399 33.0 257.678711 37.0 259.134003 31.0 287.1185 48.0 297.102905 37.0 299.081207 42.0 309.348999 30.0 313.072815 72.0 313.107391 999.0 321.574707 35.0 323.080505 54.0 361.967499 29.0 399.13089 42.0 425.182098 417.0 443.122192 127.0 489.139313 388.0 489.233612 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337944 PEPMASS=567.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 414.1193 Da; putative annotation: N/A; putative formula: C18H22O11)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337944 SCANS=16405 58.005299 43.0 59.013199 298.0 68.997704 48.0 69.033997 179.0 71.013397 434.0 72.992599 54.0 79.018501 66.0 81.034203 44.0 83.013496 44.0 85.029099 270.0 89.0242 391.0 91.018799 131.0 95.013802 339.0 97.029404 131.0 101.024399 265.0 107.013702 130.0 108.021698 764.0 109.029503 478.0 113.024498 195.0 119.035004 273.0 121.029602 283.0 123.008904 389.0 123.044998 91.0 125.024498 275.0 131.034805 45.0 135.008896 310.0 137.024506 476.0 143.034698 72.0 149.024307 58.0 150.032394 42.0 152.011597 366.0 153.019394 729.0 161.045395 62.0 162.0327 61.0 167.035095 188.0 169.065704 58.0 178.026901 46.0 179.056107 113.0 197.060806 348.0 213.056305 107.0 221.045197 83.0 221.066803 134.0 243.066193 999.0 263.077087 47.0 297.061615 44.0 323.097504 152.0 405.072815 175.0 405.120209 171.0 459.114594 475.0 567.132385 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337945 PEPMASS=337.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 144.0569 Da; putative annotation: N/A; putative formula: C4H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337945 SCANS=16406 50.097099 49.0 53.0354 52.0 55.084202 59.0 57.0331 61.0 59.012501 311.0 68.748199 69.0 71.012398 197.0 72.9916 156.0 73.028 87.0 73.743698 60.0 75.007301 184.0 78.647202 67.0 85.028099 276.0 87.901703 63.0 89.0233 77.0 95.0131 67.0 95.688599 57.0 96.7603 60.0 103.001701 106.0 113.023102 214.0 143.048996 999.0 203.808395 60.0 247.091705 71.0 337.093414 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337946 PEPMASS=1771.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:4 (delta mass: 886.4314 Da; putative annotation: N/A; putative formula: C56H62N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_4:scan:4449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337946 SCANS=16407 223.001205 10.0 241.011993 51.0 283.264587 43.0 303.233398 57.0 419.257294 55.0 581.310181 64.0 599.319885 12.0 601.27887 10.0 885.548279 999.0 886.552429 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337947 PEPMASS=581.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rhizonic acid (delta mass: 386.1014 Da; putative annotation: N/A; putative formula: C21H14N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-03:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337947 SCANS=16408 59.013199 307.0 72.398003 103.0 73.028999 101.0 82.441002 99.0 85.029099 111.0 86.183197 102.0 91.913002 197.0 95.934196 106.0 96.959801 253.0 96.969597 99.0 98.082603 101.0 99.044998 118.0 109.029404 126.0 109.065903 104.0 112.985703 228.0 119.050301 130.0 124.076897 245.0 130.087296 153.0 130.781296 104.0 135.045303 363.0 136.052902 282.0 137.060806 154.0 148.052902 510.0 151.040298 130.0 151.076401 175.0 152.043106 113.0 155.084 99.0 162.032394 253.0 163.076706 122.0 165.091904 163.0 173.061295 109.0 180.042999 238.0 189.056 107.0 195.066299 999.0 200.889206 100.0 228.322495 103.0 233.045197 169.0 257.046387 118.0 265.444092 119.0 267.066101 110.0 297.074402 127.0 299.1297 627.0 319.163391 122.0 340.102295 137.0 343.118988 184.0 357.097687 360.0 358.101196 169.0 389.125092 285.0 545.674927 122.0 545.820618 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337948 PEPMASS=717.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 214.0791 Da; putative annotation: N/A; putative formula: C9H16N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337948 SCANS=16409 59.012501 999.0 67.017601 292.0 68.996803 843.0 69.033203 307.0 69.3554 210.0 71.012497 573.0 83.012398 64.0 85.028099 113.0 89.023102 479.0 93.033203 74.0 95.012398 106.0 95.048897 386.0 101.023003 814.0 111.007202 396.0 113.022903 216.0 119.033401 235.0 119.048401 61.0 121.028 435.0 123.043701 107.0 127.039001 112.0 134.035904 273.0 135.043793 78.0 139.002304 178.0 139.0392 175.0 143.033905 53.0 145.028 82.0 146.024506 57.0 146.035904 992.0 147.044006 161.0 149.022797 216.0 149.059097 70.0 161.044403 100.0 161.059494 202.0 163.038696 54.0 164.046707 536.0 179.054794 362.0 179.070206 921.0 223.060501 551.0 241.071198 48.0 403.124512 788.0 423.145111 184.0 435.147003 154.0 453.162598 219.0 455.1362 186.0 467.134308 189.0 485.145203 398.0 537.174377 67.0 538.16803 261.0 687.229797 56.0 717.23761 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337949 PEPMASS=180.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 19.0138 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337949 SCANS=16410 59.013699 54.0 69.034599 14.0 71.013702 47.0 73.029503 26.0 75.008698 15.0 83.013901 13.0 85.029602 63.0 87.008698 370.0 89.0243 22.0 97.029503 37.0 99.008904 83.0 101.0243 41.0 113.024002 19.0 117.019402 113.0 125.0243 72.0 129.019501 20.0 141.019501 61.0 159.030197 55.0 161.045898 567.0 162.048798 47.0 177.040894 27.0 179.055801 999.0 180.059204 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337950 PEPMASS=204.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 24.9962 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337950 SCANS=16411 55.019199 132.0 56.0135 67.0 58.0299 102.0 59.014198 999.0 66.010399 72.0 71.013 197.0 79.963203 159.0 80.965698 40.0 85.027802 41.0 100.040802 133.0 108.045303 208.0 112.040901 94.0 121.0522 98.0 122.0616 49.0 132.059601 102.0 150.054398 504.0 160.059494 225.0 161.046402 409.0 166.051193 272.0 168.067902 115.0 204.088699 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337951 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 285.2555 Da; putative annotation: N/A; putative formula: C19H31N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337951 SCANS=16412 87.045097 25.0 109.065903 80.0 147.905304 45.0 147.913605 67.0 147.922607 79.0 147.9319 48.0 147.940308 40.0 173.496201 33.0 173.503403 32.0 201.187195 26.0 202.078796 999.0 202.095901 53.0 202.101196 104.0 218.353699 27.0 357.281311 40.0 373.311707 95.0 383.297302 27.0 385.311401 78.0 397.312805 25.0 399.327515 43.0 413.342285 52.0 425.343292 46.0 427.322601 73.0 427.357513 30.0 429.332092 39.0 440.942108 25.0 441.337891 119.0 443.282013 65.0 443.319214 32.0 443.354095 380.0 445.332489 80.0 445.365204 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337952 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 104.0471 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:4035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337952 SCANS=16413 50.566799 75.0 51.5266 72.0 52.291599 78.0 52.875198 72.0 55.380199 78.0 59.0131 325.0 63.8605 95.0 71.013397 744.0 71.500999 74.0 74.093102 86.0 83.013 97.0 85.029099 163.0 89.0242 491.0 101.0243 392.0 119.0345 167.0 121.050598 274.0 136.031296 87.0 161.045807 132.0 232.149902 92.0 261.8797 100.0 283.103607 519.0 283.264313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337953 PEPMASS=663.914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 484.8578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:7204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337953 SCANS=16414 58.008598 137.0 59.0126 819.0 62.353298 125.0 65.870399 136.0 66.140404 148.0 71.012604 713.0 73.028297 257.0 78.957901 495.0 81.899902 141.0 83.012604 159.0 85.028198 408.0 89.023201 743.0 92.750504 137.0 101.023201 999.0 113.023102 576.0 117.625504 156.0 119.033798 191.0 147.376099 137.0 154.049698 510.0 161.044403 320.0 179.055801 165.0 241.216293 319.0 255.232605 201.0 269.248596 166.0 281.246796 213.0 350.235809 482.0 351.2388 187.0 373.48819 184.0 394.366791 186.0 501.937408 154.0 551.671997 140.0 656.768188 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337954 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 51.4228 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S042:scan:4460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337954 SCANS=16415 109.032204 64.0 119.051598 267.0 122.036797 201.0 149.045105 999.0 164.072006 78.0 182.081497 368.0 197.068802 86.0 210.073898 659.0 213.114304 89.0 227.113495 321.0 259.062988 590.0 259.123291 197.0 260.025299 488.0 261.044006 197.0 261.112488 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337955 PEPMASS=335.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 174.1619 Da; putative annotation: N/A; putative formula: C6H18N6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:4183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337955 SCANS=16416 52.566502 122.0 58.5121 129.0 59.012501 651.0 69.618301 690.0 71.012497 711.0 73.028099 434.0 79.955704 175.0 83.012497 168.0 85.028297 480.0 96.780998 250.0 99.007301 190.0 101.023102 999.0 113.022903 373.0 161.044296 298.0 335.149414 325.0 335.206207 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337956 PEPMASS=305.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 135.1117 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S29_neg_2:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337956 SCANS=16417 57.033501 62.0 59.012798 79.0 71.049103 41.0 73.028397 33.0 79.956398 48.0 80.964203 57.0 83.049103 34.0 95.0494 29.0 96.959 58.0 97.064796 29.0 106.065201 91.0 109.065002 41.0 123.080498 33.0 125.059998 29.0 126.904297 48.0 134.024002 292.0 137.059692 27.0 137.0961 34.0 149.096207 35.0 163.111893 32.0 170.027496 999.0 175.075394 38.0 175.112503 62.0 177.0914 28.0 189.091599 32.0 189.128006 59.0 191.106995 35.0 191.143204 39.0 201.128403 30.0 203.107101 33.0 205.123398 33.0 217.088699 52.0 217.123398 164.0 217.159698 248.0 219.139206 38.0 233.118195 37.0 233.155197 45.0 243.103394 30.0 243.140503 103.0 243.172897 68.0 259.170593 34.0 261.113892 135.0 261.149597 424.0 261.185394 193.0 287.129791 38.0 287.16571 41.0 305.103485 143.0 305.139191 597.0 305.176086 711.0 305.217194 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337957 PEPMASS=317.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 164.0114 Da; putative annotation: N/A; putative formula: C8H5ClN2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:5311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337957 SCANS=16418 56.713402 35.0 59.3069 39.0 65.002899 80.0 81.580803 48.0 83.013603 95.0 95.013901 97.0 99.925697 155.0 107.013802 146.0 109.029503 999.0 124.016197 82.0 125.024101 224.0 135.008606 66.0 143.1371 40.0 143.957397 41.0 151.003906 581.0 152.011597 249.0 153.019501 265.0 157.212006 42.0 163.003799 361.0 169.014404 113.0 178.998703 156.0 187.039597 48.0 190.998306 140.0 203.035797 50.0 227.034897 152.0 239.230896 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337958 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Azacytidine (delta mass: 244.0582 Da; putative annotation: N/A; putative formula: C10H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337958 SCANS=16419 41.995899 57.0 59.007401 11.0 61.984798 11.0 82.028503 11.0 108.039597 23.0 110.023598 172.0 111.014999 57.0 117.012604 11.0 120.040604 11.0 132.026703 23.0 140.031494 57.0 146.960403 23.0 152.039795 57.0 153.029205 34.0 181.006195 11.0 182.038193 11.0 184.017502 11.0 200.048294 372.0 226.017807 23.0 242.030594 23.0 242.293106 11.0 243.059296 999.0 265.134308 11.0 309.21701 11.0 402.10141 11.0 443.242706 11.0 457.111115 11.0 487.168793 11.0 487.305298 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337959 PEPMASS=658.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 489.351 Da; putative annotation: N/A; putative formula: C35H43N3O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P13:scan:19999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337959 SCANS=16420 127.984703 88.0 151.041107 999.0 167.481094 88.0 276.6763 88.0 302.189697 88.0 336.260498 88.0 480.290985 114.0 480.301392 657.0 588.392029 88.0 612.378784 333.0 612.378784 368.0 612.382812 219.0 612.390625 666.0 612.807495 429.0 613.389771 377.0 613.397705 342.0 613.397705 351.0 626.533081 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337960 PEPMASS=295.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 136.0374 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337960 SCANS=16421 59.012798 12.0 77.325104 11.0 88.533897 11.0 89.023697 15.0 91.0392 40.0 99.251801 10.0 115.054298 108.0 131.049698 41.0 132.982407 12.0 133.065002 999.0 158.037003 50.0 159.044495 419.0 177.054794 113.0 185.024307 27.0 201.607498 10.0 203.035004 142.0 223.146393 34.0 223.697906 11.0 295.08371 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337961 PEPMASS=411.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 42.0078 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337961 SCANS=16422 55.017601 27.0 57.033298 90.0 59.012501 272.0 67.017601 10.0 71.012398 527.0 72.991699 320.0 72.995796 11.0 73.028099 641.0 75.007401 26.0 79.955902 40.0 80.963699 40.0 83.012398 19.0 84.020203 14.0 85.028 779.0 87.007301 54.0 89.023003 182.0 95.012398 188.0 99.007301 22.0 101.022903 39.0 103.002296 39.0 113.023003 999.0 115.002296 135.0 129.018005 24.0 131.033493 24.0 133.012894 142.0 157.013199 31.0 175.023804 105.0 191.106796 245.0 193.034302 27.0 217.086807 10.0 233.081497 19.0 234.089905 22.0 235.096405 29.0 247.097 30.0 249.1138 20.0 262.121399 28.0 299.053711 24.0 301.068787 16.0 314.076813 19.0 329.100311 67.0 411.071808 46.0 411.128387 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337962 PEPMASS=407.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 214.1574 Da; putative annotation: N/A; putative formula: C12H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337962 SCANS=16423 52.453201 188.0 53.723999 195.0 54.993198 199.0 59.012501 999.0 71.012398 559.0 72.991699 560.0 73.2472 245.0 74.085098 227.0 75.0075 236.0 85.028 949.0 87.007103 321.0 89.023201 234.0 96.844597 320.0 103.002502 236.0 112.668503 271.0 113.0233 583.0 194.168594 278.0 213.148697 312.0 234.986893 260.0 343.329193 315.0 347.166595 352.0 407.192993 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337963 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 214.1202 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337963 SCANS=16424 58.551201 125.0 58.938499 136.0 61.2257 131.0 69.156998 999.0 71.012398 426.0 73.028099 210.0 73.7668 117.0 85.028198 266.0 96.776398 199.0 101.022903 247.0 101.492104 131.0 105.986603 122.0 113.022903 145.0 150.480103 142.0 161.0448 639.0 217.825104 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337964 PEPMASS=413.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 234.1253 Da; putative annotation: N/A; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:3343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337964 SCANS=16425 58.451 267.0 59.012402 820.0 67.487198 241.0 69.206902 289.0 69.514099 249.0 71.012398 560.0 79.211197 267.0 83.508499 266.0 87.790703 236.0 89.023102 654.0 113.022903 281.0 119.032799 252.0 135.0242 225.0 135.936905 247.0 143.034393 275.0 150.459305 252.0 174.314102 237.0 179.054306 278.0 227.157196 256.0 246.3284 308.0 413.146606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337965 PEPMASS=333.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cypermethrin-diOH (delta mass: 104.0102 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337965 SCANS=16426 129.033295 23.0 130.046402 21.0 131.0345 21.0 131.050995 33.0 143.048798 29.0 145.0327 35.0 147.043198 40.0 154.041794 31.0 157.065598 47.0 158.039993 34.0 159.039398 30.0 161.023102 23.0 167.048599 60.0 168.061005 20.0 169.063293 80.0 171.041306 25.0 173.025696 32.0 174.030594 145.0 175.039001 267.0 176.0457 37.0 182.036804 69.0 183.042099 83.0 184.055603 42.0 185.030701 25.0 185.060104 283.0 187.037704 77.0 194.034302 27.0 194.424393 29.0 195.044495 682.0 196.053207 46.0 197.021103 66.0 198.031097 190.0 201.054092 141.0 203.0345 44.0 210.030304 65.0 211.039795 423.0 212.044601 144.0 213.022095 23.0 213.054001 999.0 214.025497 23.0 215.035202 170.0 229.049301 150.0 239.0336 59.0 240.040604 43.0 253.074402 24.0 257.044891 773.0 271.097107 24.0 289.071686 151.0 333.024994 39.0 333.113007 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337966 PEPMASS=679.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 338.1685 Da; putative annotation: N/A; putative formula: C15H31O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337966 SCANS=16427 59.017101 202.0 59.033699 12.0 89.022598 25.0 101.023697 32.0 113.023399 42.0 119.035202 40.0 143.034805 44.0 161.046097 212.0 179.055405 81.0 233.104202 76.0 251.112793 999.0 293.125488 501.0 294.124207 27.0 337.14859 217.0 341.110107 531.0 679.235413 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337967 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 142.0631 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337967 SCANS=16428 57.033699 87.0 59.012901 681.0 71.013 324.0 72.992203 278.0 73.028603 278.0 75.007797 248.0 81.033699 89.0 83.013 123.0 83.049202 73.0 85.028503 267.0 87.007797 493.0 89.023499 475.0 96.991798 103.0 97.028702 192.0 99.044502 118.0 101.023399 338.0 108.044701 99.0 109.028397 112.0 109.065697 94.0 110.060501 72.0 111.044601 170.0 113.023804 122.0 115.039299 124.0 122.060204 140.0 125.023499 86.0 125.059502 74.0 127.039597 131.0 129.018707 408.0 129.055206 160.0 131.034897 77.0 138.055603 75.0 139.039398 83.0 143.033997 79.0 145.049393 96.0 159.065506 377.0 163.061203 142.0 167.0336 73.0 171.066101 115.0 188.107498 77.0 205.098907 133.0 221.155502 91.0 221.950195 135.0 231.113602 177.0 235.083496 78.0 249.089203 106.0 249.124207 289.0 257.102509 115.0 275.114288 352.0 293.085602 447.0 293.120514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337968 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337968 SCANS=16429 50.828499 108.0 52.183102 116.0 57.0336 101.0 59.012798 889.0 64.9851 126.0 69.033798 195.0 71.012802 520.0 72.992104 418.0 73.028603 477.0 75.007896 449.0 81.033699 195.0 83.049103 219.0 85.028603 439.0 87.007797 999.0 87.043999 205.0 88.757202 145.0 93.0336 138.0 95.049202 185.0 97.028702 205.0 97.065002 143.0 99.008202 144.0 99.044197 260.0 101.023399 920.0 109.028503 147.0 111.044197 193.0 113.023804 366.0 113.060402 144.0 115.039101 221.0 116.049599 127.0 123.044601 319.0 127.039299 184.0 137.059799 117.0 141.055099 145.0 143.034302 506.0 150.457306 121.0 151.0392 192.0 153.054901 177.0 169.050003 134.0 192.044495 156.0 192.989502 150.0 199.061203 141.0 223.321503 399.0 233.130707 167.0 245.067307 311.0 277.093506 736.0 277.124786 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337969 PEPMASS=335.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC1_neg:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337969 SCANS=16430 78.959602 57.0 83.050003 56.0 85.0299 79.0 89.024498 174.0 93.034401 999.0 94.036598 108.0 95.012901 58.0 96.958801 231.0 99.009499 69.0 111.044899 550.0 112.0495 73.0 113.023201 79.0 113.995102 133.0 119.0326 90.0 125.022301 46.0 128.035095 89.0 131.082703 90.0 135.043594 71.0 137.023193 673.0 143.034393 66.0 155.0345 784.0 155.951401 60.0 156.039597 209.0 157.014496 70.0 173.043396 188.0 173.106506 85.0 174.015305 154.0 179.033798 308.0 245.980804 90.0 277.054688 261.0 291.012299 76.0 299.074707 296.0 300.079102 85.0 317.082794 60.0 333.070007 55.0 335.09549 192.0 335.13031 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337970 PEPMASS=395.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 216.138 Da; putative annotation: N/A; putative formula: C12H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337970 SCANS=16431 59.014 883.0 71.014198 755.0 82.833199 156.0 85.030098 362.0 89.024902 679.0 99.009102 168.0 101.024902 613.0 113.024696 999.0 119.035797 424.0 143.036697 196.0 146.938995 334.0 161.0466 523.0 179.057297 185.0 187.135193 180.0 190.930298 265.0 258.929504 158.0 297.084015 164.0 327.145996 290.0 349.188202 608.0 375.540009 157.0 395.110291 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337971 PEPMASS=333.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040"" (delta mass: 15.0265 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337971 SCANS=16432 54.068802 114.0 137.025101 144.0 151.040298 737.0 166.064697 344.0 196.957504 160.0 273.044495 119.0 288.065491 233.0 303.088287 426.0 318.113586 999.0 333.135986 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337972 PEPMASS=457.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Ser (delta mass: 251.9416 Da; putative annotation: N/A; putative formula: C7N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_74_EMR_04_69_DC_Hilic_neg-EMR_04_69_DC:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337972 SCANS=16433 104.0467 25.0 115.000801 18.0 118.047302 27.0 131.0466 118.0 157.063095 10.0 161.057907 84.0 172.950897 11.0 172.956497 33.0 172.962006 11.0 175.072296 88.0 203.068298 41.0 205.083801 999.0 283.262604 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337973 PEPMASS=609.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 428.169 Da; putative annotation: N/A; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098453_n:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337973 SCANS=16434 52.651798 176.0 54.5583 168.0 59.012402 999.0 71.012398 431.0 82.619003 174.0 85.216499 174.0 88.970802 172.0 89.022903 802.0 101.023102 367.0 112.9842 958.0 124.841698 178.0 127.806297 202.0 129.704102 207.0 140.556503 197.0 158.0784 204.0 163.060898 311.0 166.062698 410.0 177.127502 310.0 181.086197 647.0 202.508102 199.0 239.129898 257.0 269.017303 926.0 292.07959 248.0 321.523987 233.0 351.7789 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337974 PEPMASS=325.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 136.0395 Da; putative annotation: N/A; putative formula: C3H9N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:3555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337974 SCANS=16435 75.008202 111.0 75.008797 120.0 75.009499 78.0 81.033997 82.0 81.034599 102.0 81.035301 75.0 108.020897 113.0 108.021896 149.0 108.023003 114.0 109.026398 119.0 109.027496 367.0 109.028603 631.0 109.029602 812.0 109.030701 622.0 109.031799 359.0 109.032898 114.0 125.024498 89.0 125.025902 71.0 127.037102 135.0 127.038498 259.0 127.039803 377.0 127.041199 334.0 127.042603 204.0 127.0439 86.0 135.026794 116.0 135.028305 214.0 135.0298 302.0 135.031296 260.0 135.0327 159.0 153.017395 94.0 153.019196 142.0 153.020996 134.0 153.022797 83.0 167.018005 93.0 167.020096 147.0 167.022095 145.0 167.0242 93.0 171.0233 100.0 171.025497 359.0 171.027603 687.0 171.029694 999.0 171.031799 898.0 171.033905 555.0 171.036102 240.0 189.035797 177.0 189.0383 318.0 189.040695 431.0 189.043198 348.0 189.0457 205.0 189.048096 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337975 PEPMASS=283.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 119.967 Da; putative annotation: N/A; putative formula: C6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolLyoph:scan:4055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337975 SCANS=16436 57.034302 68.0 58.356701 34.0 59.013599 250.0 61.461899 41.0 69.0345 55.0 70.438904 33.0 71.013802 338.0 73.025902 50.0 73.029404 473.0 83.050003 73.0 85.029602 217.0 87.008598 258.0 89.024101 142.0 96.959702 72.0 97.029404 178.0 101.024399 592.0 103.040199 98.0 113.024399 119.0 115.039902 136.0 120.996399 813.0 123.5 41.0 127.040604 52.0 131.035507 59.0 139.076508 130.0 151.076401 142.0 161.024307 745.0 161.045197 60.0 161.164703 42.0 163.061203 999.0 163.074707 51.0 169.087006 342.0 179.035294 130.0 194.737701 37.0 195.013504 66.0 209.154999 61.0 223.096207 45.0 239.070206 42.0 239.166397 155.0 265.107391 45.0 278.050903 45.0 283.028595 121.0 283.087708 66.0 283.119598 416.0 283.156006 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337976 PEPMASS=811.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 648.3518 Da; putative annotation: N/A; putative formula: C36H56O6S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337976 SCANS=16437 59.012501 97.0 71.012604 141.0 73.0242 16.0 73.028198 231.0 81.032997 16.0 83.012604 67.0 85.028099 18.0 87.007301 13.0 89.0233 79.0 95.012299 20.0 96.999199 24.0 97.028198 157.0 101.023102 999.0 103.038803 82.0 113.023102 47.0 115.038803 75.0 119.0336 40.0 125.023201 20.0 131.033203 23.0 136.641693 11.0 143.033905 180.0 145.0495 21.0 161.044601 936.0 163.060104 265.0 205.071304 112.0 247.082199 382.0 265.093201 137.0 305.010406 11.0 325.114105 356.0 371.120514 14.0 536.736877 12.0 765.405273 57.0 811.40863 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337977 PEPMASS=152.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminophenol (delta mass: 43.9945 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:2693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337977 SCANS=16438 66.032097 29.0 66.0326 57.0 66.033096 148.0 66.0336 407.0 66.034203 690.0 66.034698 894.0 66.035202 691.0 66.035698 400.0 66.036201 117.0 67.028801 29.0 67.029404 49.0 67.0299 59.0 67.030403 41.0 67.030899 21.0 80.0504 21.0 80.051102 18.0 108.040199 22.0 108.041298 41.0 108.042297 127.0 108.043404 399.0 108.044502 720.0 108.045502 999.0 108.0466 837.0 108.047699 499.0 108.048698 187.0 108.049797 37.0 108.053703 54.0 108.054802 135.0 108.055801 210.0 108.0569 241.0 108.057999 169.0 108.058998 80.0 108.060097 20.0 109.0298 20.0 110.069397 29.0 110.070503 78.0 110.071602 131.0 110.072701 156.0 110.073799 112.0 110.074898 61.0 137.017593 24.0 137.019196 38.0 137.020706 42.0 137.022202 28.0 152.031693 49.0 152.033493 99.0 152.035202 148.0 152.037003 133.0 152.038803 80.0 152.040604 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337978 PEPMASS=591.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 113.9925 Da; putative annotation: N/A; putative formula: H-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:8174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337978 SCANS=16439 54.019001 91.0 59.012901 170.0 63.0802 89.0 68.995003 158.0 69.054398 88.0 71.0131 135.0 73.6408 90.0 89.023903 159.0 93.227203 101.0 103.571297 113.0 110.975403 167.0 112.985397 999.0 113.0243 143.0 121.029297 136.0 124.820702 104.0 125.0242 188.0 144.757202 99.0 169.014099 641.0 169.089401 112.0 178.754196 105.0 205.087006 409.0 219.4534 112.0 222.1418 104.0 227.068802 115.0 257.911407 99.0 265.242889 123.0 300.999512 237.0 327.123413 710.0 328.126709 264.0 349.104706 121.0 387.690613 113.0 452.535797 120.0 453.589111 132.0 477.177307 166.0 496.809601 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337979 PEPMASS=355.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.0103 Da; putative annotation: N/A; putative formula: C12H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337979 SCANS=16440 59.013699 234.0 71.013901 213.0 72.993103 43.0 73.029602 86.0 75.008797 22.0 78.959099 31.0 79.957397 14.0 83.014 45.0 85.029602 117.0 87.008904 54.0 89.024498 189.0 95.014 20.0 96.960197 999.0 96.969498 25.0 97.011002 12.0 97.029503 26.0 98.955803 13.0 99.008797 47.0 101.024498 336.0 103.003502 14.0 109.029602 21.0 113.024498 189.0 119.035103 78.0 125.024498 23.0 127.040398 27.0 129.019501 32.0 131.035202 30.0 143.035004 39.0 145.050797 33.0 159.030502 12.0 161.045807 98.0 163.061493 17.0 176.901306 10.0 179.056305 37.0 193.035995 26.0 193.072006 281.0 205.072098 16.0 205.087494 12.0 221.067505 12.0 235.083099 11.0 260.873596 22.0 282.962585 15.0 309.11911 29.0 311.076813 13.0 317.135315 12.0 318.940308 15.0 319.104004 28.0 354.758087 13.0 355.068909 36.0 355.125702 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337980 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 186.0558 Da; putative annotation: N/A; putative formula: C7H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337980 SCANS=16441 55.019402 24.0 59.014301 25.0 83.013702 13.0 85.0298 41.0 87.008904 13.0 99.044899 48.0 111.009399 74.0 113.024101 33.0 123.045898 36.0 125.0243 177.0 141.018494 19.0 141.054398 14.0 143.034897 56.0 167.035202 161.0 185.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337981 PEPMASS=593.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337981 SCANS=16442 87.008698 11.0 88.987999 15.0 89.024399 320.0 101.024498 55.0 113.024498 35.0 119.035103 36.0 143.035095 23.0 147.915802 17.0 147.925293 14.0 147.934097 11.0 161.0457 54.0 179.056198 156.0 202.078796 219.0 202.096405 12.0 202.101196 24.0 221.066895 90.0 251.059799 24.0 341.108887 47.0 503.161804 999.0 593.054993 13.0 593.193176 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337982 PEPMASS=226.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 44.0622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:8648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337982 SCANS=16443 57.108002 56.0 59.012798 78.0 61.987301 161.0 89.023201 54.0 97.0159 56.0 113.159599 44.0 125.097 46.0 130.086899 73.0 148.897705 52.0 152.358002 51.0 181.071701 404.0 182.079895 999.0 183.055801 94.0 208.134201 79.0 220.992798 119.0 225.926102 87.0 226.068802 411.0 226.092102 60.0 226.110306 55.0 226.120407 48.0 226.144302 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337983 PEPMASS=1526.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 759.5765 Da; putative annotation: N/A; putative formula: C44H77N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337983 SCANS=16444 140.012405 47.0 155.261902 10.0 196.038101 26.0 259.243805 67.0 283.264709 456.0 284.2677 26.0 300.971802 37.0 303.233795 563.0 303.269501 11.0 304.236206 32.0 329.246185 13.0 480.31189 46.0 491.213104 11.0 546.004578 12.0 740.522888 22.0 766.540405 999.0 766.673584 13.0 767.539917 83.0 792.550415 28.0 793.555908 13.0 1219.851562 11.0 1526.129272 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337984 PEPMASS=778.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 519.5042 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337984 SCANS=16445 78.959297 478.0 79.957497 12.0 96.969902 109.0 241.012604 502.0 259.023193 192.0 598.464172 11.0 616.473022 25.0 778.52533 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337985 PEPMASS=585.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 406.3093 Da; putative annotation: N/A; putative formula: C26H46O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337985 SCANS=16446 55.018002 141.0 57.033699 46.0 59.010201 78.0 59.013 836.0 59.015701 81.0 62.820202 45.0 67.035103 42.0 71.013 767.0 73.028801 306.0 80.658997 43.0 83.013199 177.0 85.0289 413.0 89.023697 234.0 95.013496 57.0 99.008598 109.0 101.024002 929.0 113.0243 360.0 119.035004 65.0 159.0298 46.0 161.045395 292.0 195.298401 56.0 216.9953 51.0 403.306396 277.0 466.082001 55.0 565.358521 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337986 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 242.1155 Da; putative annotation: N/A; putative formula: C12H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:7855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337986 SCANS=16447 50.594799 58.0 53.405701 63.0 56.8671 66.0 59.013199 547.0 60.9772 72.0 62.065201 63.0 66.536697 74.0 69.033997 105.0 71.013397 336.0 84.768204 67.0 85.029198 214.0 85.341003 71.0 88.7752 72.0 89.024101 949.0 91.911697 78.0 91.914299 185.0 92.4524 66.0 95.013603 99.0 101.024399 435.0 104.127899 70.0 113.024498 386.0 119.035103 195.0 119.050499 224.0 125.024597 321.0 131.0354 280.0 133.779694 82.0 139.113205 291.0 143.035004 107.0 149.045502 101.0 169.014099 561.0 183.102493 999.0 184.106003 106.0 191.056107 187.0 240.232193 75.0 273.004089 111.0 300.999207 127.0 391.196503 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337987 PEPMASS=548.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 369.2503 Da; putative annotation: N/A; putative formula: C20H35NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337987 SCANS=16448 51.1404 126.0 59.012299 973.0 71.012398 864.0 73.027802 236.0 82.504204 146.0 82.717598 191.0 85.028099 278.0 87.423599 205.0 89.023003 633.0 101.022903 786.0 102.962097 212.0 113.023102 767.0 158.296997 247.0 161.044907 999.0 324.296112 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337988 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_108:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337988 SCANS=16449 50.419399 220.0 55.0033 233.0 57.033798 616.0 58.6366 251.0 59.012901 665.0 62.8857 249.0 64.260399 229.0 71.013298 333.0 72.991898 999.0 73.028702 375.0 83.048897 261.0 85.028603 323.0 87.0075 740.0 87.044601 366.0 97.0644 462.0 111.043701 471.0 111.080399 285.0 113.022102 340.0 121.0634 342.0 125.060097 276.0 128.760498 253.0 137.059494 332.0 137.0961 714.0 163.075394 343.0 181.085403 457.0 199.098602 369.0 243.086502 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337989 PEPMASS=369.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 158.0581 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep2:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337989 SCANS=16450 59.013802 656.0 71.013802 413.0 72.993103 98.0 73.029503 347.0 75.008797 98.0 78.959 71.0 80.965103 93.0 83.013802 122.0 85.029503 489.0 87.008698 218.0 89.0243 296.0 95.013802 58.0 96.960098 75.0 97.029503 85.0 99.008698 192.0 99.045097 62.0 101.024399 570.0 103.0401 68.0 109.029503 72.0 113.024399 476.0 115.0401 99.0 119.035004 68.0 127.0401 285.0 129.019302 112.0 131.035004 156.0 139.040207 57.0 143.035004 126.0 145.050598 173.0 161.045593 94.0 163.061203 85.0 177.076797 315.0 191.056 146.0 193.071594 294.0 201.070908 333.0 202.078796 999.0 203.081894 90.0 203.087097 205.0 207.087402 60.0 219.087601 95.0 263.103699 70.0 281.114197 61.0 323.13501 257.0 325.094513 152.0 325.104309 142.0 369.042908 90.0 369.082001 293.0 369.093109 117.0 369.103699 264.0 369.118713 192.0 369.141815 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337990 PEPMASS=739.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 578.206 Da; putative annotation: N/A; putative formula: C26H36N4O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337990 SCANS=16451 55.017601 74.0 57.033199 24.0 59.012501 190.0 59.0224 20.0 68.102699 70.0 68.997002 32.0 69.033096 68.0 71.012497 761.0 72.9916 22.0 73.028099 487.0 77.029099 32.0 81.033096 59.0 83.007797 27.0 83.012497 331.0 85.028 106.0 85.999702 55.0 87.007401 87.0 89.023201 22.0 95.012604 91.0 97.028198 438.0 99.007599 174.0 101.023201 743.0 101.029999 25.0 107.625 21.0 109.028702 22.0 113.023201 181.0 114.031097 19.0 115.038803 178.0 119.034103 38.0 125.0233 151.0 131.034103 24.0 143.033997 206.0 161.044601 999.0 175.060303 39.0 193.070908 49.0 221.065994 51.0 235.082199 198.0 277.093597 31.0 291.108795 175.0 337.114014 22.0 369.140411 151.0 411.150696 38.0 453.161591 84.0 471.171295 40.0 505.333496 20.0 531.192627 235.0 615.213074 164.0 633.223816 125.0 693.245789 648.0 739.249084 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337991 PEPMASS=437.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 258.1994 Da; putative annotation: N/A; putative formula: C18H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D12_564:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337991 SCANS=16452 50.696999 53.0 51.4664 48.0 59.013 237.0 71.0131 401.0 73.0289 137.0 85.0289 128.0 89.0242 91.0 101.0243 389.0 113.024399 198.0 161.045395 361.0 375.211304 81.0 417.249512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337992 PEPMASS=713.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6aS)-1,2,10-Trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol (delta mass: 357.167 Da; putative annotation: N/A; putative formula: C23H23N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3128:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337992 SCANS=16453 144.398697 212.0 234.073196 172.0 235.040207 108.0 248.082794 348.0 250.031494 275.0 261.038208 256.0 264.079712 160.0 265.08609 999.0 266.061493 334.0 267.140503 89.0 277.091309 97.0 278.032013 145.0 295.096405 464.0 338.152191 270.0 341.125488 200.0 356.150604 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337993 PEPMASS=821.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQA00187 PE(16:0/8,9-EET) (delta mass: 66.9487 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ36:scan:10602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337993 SCANS=16454 99.132797 38.0 99.134003 52.0 99.135201 49.0 100.932098 54.0 100.933296 76.0 100.934502 75.0 100.935799 54.0 107.901299 40.0 107.902603 48.0 107.9039 39.0 115.919998 53.0 115.921501 57.0 115.922997 41.0 117.015602 41.0 117.017097 54.0 117.0187 53.0 117.020203 39.0 158.972504 44.0 158.974899 60.0 158.977295 57.0 179.105896 49.0 179.108704 61.0 179.111603 51.0 255.221298 130.0 255.226196 251.0 255.231094 360.0 255.235992 308.0 255.240906 185.0 255.245804 76.0 301.208801 40.0 301.215088 58.0 301.221313 57.0 301.2276 40.0 319.212311 88.0 319.219086 173.0 319.225891 258.0 319.232788 242.0 319.239594 152.0 319.24649 68.0 335.247314 46.0 335.254608 56.0 335.261993 48.0 754.424927 133.0 754.449829 438.0 754.47467 760.0 754.499512 999.0 754.524414 782.0 754.549316 457.0 754.574219 156.0 754.599121 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337994 PEPMASS=287.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 84.9814 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_AX3T2:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337994 SCANS=16455 116.071098 108.0 130.0858 115.0 150.948502 247.0 172.977005 66.0 202.052994 999.0 215.0495 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337995 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 178.0472 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC12:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337995 SCANS=16456 101.027298 366.0 143.034805 556.0 143.038605 489.0 161.040802 574.0 161.0448 999.0 161.046799 449.0 161.046799 901.0 161.048798 263.0 161.048798 287.0 161.048798 651.0 162.050598 355.0 162.909393 235.0 177.0392 421.0 179.027893 440.0 221.069397 375.0 281.088104 440.0 281.088104 611.0 281.509186 245.0 341.105194 208.0 341.108185 300.0 341.108185 471.0 341.111115 315.0 341.111115 375.0 341.114014 324.0 383.118103 651.0 383.118103 675.0 383.121185 309.0 383.121185 333.0 383.121185 477.0 383.127502 537.0 384.7995 223.0 425.129211 223.0 425.132507 300.0 425.132507 351.0 425.135803 651.0 425.135803 679.0 443.145996 272.0 443.145996 291.0 443.149414 259.0 503.164886 287.0 545.168213 235.0 545.175598 250.0 545.175598 272.0 545.175598 361.0 545.179321 346.0 545.186829 342.0 587.136597 397.0 587.179016 269.0 587.1828 421.0 587.190491 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337996 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 371.1214 Da; putative annotation: N/A; putative formula: C16H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F3:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337996 SCANS=16457 51.6199 160.0 55.006901 150.0 59.013302 552.0 59.942402 183.0 66.316101 164.0 67.537804 174.0 68.887199 158.0 69.392601 161.0 71.013496 461.0 78.801903 192.0 84.121201 174.0 89.024101 999.0 91.540398 233.0 101.0242 251.0 125.024902 425.0 149.045395 274.0 174.772202 193.0 195.093704 202.0 293.088806 333.0 313.070496 234.0 400.761414 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337997 PEPMASS=496.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 227.1161 Da; putative annotation: N/A; putative formula: C11H17NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337997 SCANS=16458 55.9729 161.0 57.051998 161.0 58.0284 406.0 58.461102 196.0 59.012402 656.0 61.231998 172.0 64.093102 168.0 71.012398 403.0 71.226402 170.0 75.007004 325.0 75.9758 184.0 85.028099 999.0 87.007004 244.0 90.149498 187.0 91.804901 214.0 95.012398 287.0 99.007103 270.0 113.022903 783.0 121.028 450.0 127.204498 180.0 129.016907 234.0 154.122498 655.0 178.281998 213.0 193.601593 200.0 196.709702 187.0 198.112701 894.0 244.121994 220.0 249.033493 211.0 257.65509 208.0 320.150085 549.0 496.182404 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337998 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 284.1267 Da; putative annotation: N/A; putative formula: C15H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337998 SCANS=16459 57.033298 108.0 59.0126 158.0 59.112 13.0 69.033096 17.0 71.012398 130.0 71.048897 29.0 72.991798 27.0 75.007202 38.0 81.069901 20.0 83.583801 18.0 85.028 256.0 87.007599 32.0 89.0233 44.0 90.763603 19.0 94.827904 18.0 95.012802 60.0 96.997299 20.0 99.007401 64.0 103.002197 50.0 109.7201 20.0 113.023003 240.0 115.002197 29.0 117.017601 46.0 125.095802 24.0 129.017502 24.0 148.084 18.0 151.111801 144.0 158.308701 19.0 175.0242 50.0 191.243195 18.0 195.138397 98.0 239.128906 999.0 283.119995 401.0 322.531311 20.0 459.151093 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017337999 PEPMASS=314.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 139.0637 Da; putative annotation: N/A; putative formula: C7H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017337999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017337999 SCANS=16460 57.033298 122.0 58.767899 71.0 59.012402 540.0 60.077 71.0 64.486397 86.0 71.012398 321.0 73.028099 83.0 75.007301 179.0 78.287598 80.0 83.759399 84.0 85.028 532.0 87.007301 136.0 89.022903 122.0 95.012497 209.0 96.958801 307.0 99.007301 230.0 113.023102 395.0 123.031097 189.0 138.054794 999.0 172.408203 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338000 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338000 SCANS=16461 55.017601 173.0 59.012501 434.0 62.285301 101.0 71.008797 120.0 71.012497 999.0 71.7995 93.0 73.028099 319.0 83.584702 101.0 84.589897 98.0 85.028297 524.0 86.373703 95.0 95.012299 97.0 101.023003 607.0 105.675499 94.0 107.1297 85.0 109.707802 105.0 113.023003 307.0 141.017197 239.0 161.044006 139.0 161.3936 107.0 178.007797 110.0 303.071991 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338001 PEPMASS=515.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1661 Da; putative annotation: N/A; putative formula: C15H34O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:6747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338001 SCANS=16462 55.177101 60.0 59.013699 119.0 71.013496 239.0 72.993103 73.0 75.008598 337.0 85.029099 297.0 91.899803 69.0 95.995003 65.0 101.024399 88.0 113.0242 380.0 168.975204 60.0 174.955704 105.0 175.025497 137.0 188.639404 64.0 233.775497 74.0 309.479614 71.0 315.744995 67.0 339.167114 999.0 453.202393 139.0 515.200317 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338002 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 496.3035 Da; putative annotation: N/A; putative formula: C27H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:12473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338002 SCANS=16463 52.339901 123.0 52.661598 126.0 59.013 351.0 60.456799 127.0 60.971199 133.0 68.133301 145.0 71.013199 540.0 89.024002 999.0 91.912399 322.0 91.914803 227.0 100.503403 153.0 101.0242 412.0 102.049698 164.0 107.428001 154.0 111.3395 189.0 112.985397 757.0 113.024002 265.0 124.844498 158.0 128.618805 160.0 131.034897 379.0 131.279495 170.0 149.0457 339.0 173.191696 153.0 174.956299 310.0 178.880402 161.0 203.744995 171.0 294.253296 182.0 294.888885 177.0 344.206787 158.0 355.661591 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338003 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 96.0084 Da; putative annotation: N/A; putative formula: C2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1060M_20210329_9wk_FBG:scan:4141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338003 SCANS=16464 51.586102 129.0 53.41 135.0 56.528999 131.0 56.929298 175.0 58.754799 140.0 59.012699 589.0 66.016502 121.0 66.494499 137.0 68.232002 125.0 71.012703 433.0 73.749802 130.0 73.827003 146.0 75.289001 126.0 75.9217 122.0 76.283997 137.0 86.593002 141.0 89.023201 944.0 93.057297 135.0 95.087601 143.0 101.023102 228.0 102.195503 123.0 103.002502 143.0 103.936699 130.0 104.206001 151.0 104.207703 154.0 108.697701 136.0 113.023201 188.0 113.498901 126.0 116.927399 124.0 117.639297 127.0 119.0336 511.0 121.162598 128.0 125.293503 121.0 125.351799 123.0 129.542999 135.0 133.568298 129.0 138.031494 131.0 143.033493 159.0 161.044296 150.0 179.055099 818.0 210.773804 154.0 215.031799 217.0 219.108398 728.0 221.441498 146.0 236.9151 287.0 238.910797 580.0 242.296204 124.0 256.921509 662.0 266.604187 139.0 274.880188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338004 PEPMASS=771.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380989-01_C21H22O7_3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-11-hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)- (delta mass: 386.1349 Da; putative annotation: N/A; putative formula: C15H31O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338004 SCANS=16465 239.108307 17.0 251.072601 14.0 252.079895 52.0 267.103088 856.0 281.079895 22.0 326.116394 99.0 341.140015 999.0 342.142609 57.0 385.129395 541.0 386.12851 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338005 PEPMASS=947.491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 768.4345 Da; putative annotation: N/A; putative formula: C37H70O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-01:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338005 SCANS=16466 50.565201 73.0 53.877201 89.0 59.0131 508.0 62.390099 82.0 71.013199 699.0 73.0289 186.0 73.3619 83.0 74.402496 85.0 77.392303 101.0 77.834801 82.0 80.235802 108.0 83.013397 113.0 83.536903 85.0 85.029099 236.0 85.460403 88.0 89.024002 506.0 90.793198 91.0 91.912102 121.0 95.311798 83.0 101.0243 999.0 112.985703 250.0 113.024399 566.0 117.983902 93.0 119.035004 262.0 143.035004 143.0 145.992798 101.0 159.030502 122.0 161.045807 472.0 179.056793 102.0 201.414398 102.0 221.0672 259.0 233.038696 101.0 242.973007 103.0 250.346603 89.0 293.592102 98.0 337.237488 97.0 348.017487 109.0 358.620789 118.0 493.413513 100.0 509.273407 98.0 536.798279 107.0 577.372986 102.0 633.396729 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338006 PEPMASS=402.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.4039 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338006 SCANS=16467 59.012501 77.0 71.012398 53.0 72.015602 14.0 89.022903 167.0 90.026398 46.0 101.023102 44.0 102.026299 17.0 113.023399 35.0 114.026703 21.0 119.0336 84.0 120.037102 30.0 131.0336 14.0 143.034103 34.0 144.037292 24.0 149.044495 11.0 161.044907 45.0 162.047897 34.0 179.055695 210.0 180.058807 155.0 281.247986 13.0 341.108398 176.0 342.111511 999.0 343.112396 14.0 402.175995 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338007 PEPMASS=705.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 526.1403 Da; putative annotation: N/A; putative formula: C17H36O12P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:14293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338007 SCANS=16468 50.5513 152.0 59.014099 392.0 71.013802 277.0 73.029602 355.0 89.024803 421.0 101.024498 636.0 101.995697 136.0 113.024803 193.0 119.035202 248.0 143.035507 180.0 161.0457 999.0 162.049301 405.0 163.050507 311.0 179.057098 489.0 180.059402 159.0 181.061798 154.0 221.066299 383.0 222.070297 195.0 223.072296 254.0 263.079803 176.0 312.921906 153.0 370.813995 136.0 383.122009 229.0 385.124512 383.0 546.17157 201.0 547.177612 664.0 589.18042 211.0 705.204285 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338008 PEPMASS=631.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arillatose B (delta mass: 114.0042 Da; putative annotation: N/A; putative formula: C5H7O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338008 SCANS=16469 160.015305 185.0 175.037903 501.0 175.090393 50.0 193.052704 129.0 257.040802 103.0 337.089813 58.0 409.095703 59.0 517.155518 999.0 518.167786 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338009 PEPMASS=506.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 165.0769 Da; putative annotation: N/A; putative formula: C5H7N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338009 SCANS=16470 71.013397 278.0 89.024597 266.0 90.027 259.0 91.028198 272.0 93.031197 139.0 101.023804 493.0 113.0242 386.0 119.032997 164.0 147.045105 733.0 147.061493 145.0 164.074707 999.0 164.246094 158.0 164.717896 316.0 165.187897 215.0 165.431793 247.0 168.014893 582.0 179.056595 285.0 179.145599 152.0 299.125793 177.0 341.110199 607.0 342.022888 240.0 343.46109 253.0 353.089294 152.0 385.110687 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338010 PEPMASS=539.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside C (delta mass: 86.0047 Da; putative annotation: N/A; putative formula: CH2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338010 SCANS=16471 50.347198 46.0 55.014999 22.0 59.014099 117.0 87.045601 14.0 101.025101 23.0 103.003998 41.0 113.025299 12.0 115.022003 11.0 116.929298 41.0 119.050697 53.0 131.035904 18.0 145.030807 19.0 156.034897 11.0 157.032196 152.0 163.041 220.0 175.042404 148.0 217.053207 56.0 227.074997 25.0 245.085205 28.0 259.065796 14.0 261.0448 19.0 289.075012 163.0 307.086212 83.0 331.087494 33.0 349.096191 37.0 435.114594 45.0 453.038696 22.0 453.122894 999.0 495.134094 416.0 495.227203 11.0 539.122925 114.0 539.280029 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338011 PEPMASS=737.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 396.1272 Da; putative annotation: N/A; putative formula: C18H25N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338011 SCANS=16472 59.016899 41.0 73.033501 57.0 97.0271 66.0 101.025101 61.0 115.040901 72.0 125.030098 90.0 131.037903 61.0 143.037598 48.0 161.044907 314.0 179.053299 233.0 179.061798 107.0 180.056793 72.0 221.066101 179.0 221.077698 40.0 263.075806 228.0 305.093292 93.0 323.098297 457.0 341.109009 432.0 383.124207 170.0 383.154999 79.0 434.128601 84.0 434.633087 56.0 443.143799 84.0 467.143585 130.0 485.147003 442.0 503.158295 60.0 515.158325 167.0 515.193298 91.0 515.657715 91.0 545.169189 250.0 596.189697 278.0 596.694397 392.0 596.726318 65.0 605.2005 33.0 617.695923 83.0 626.716187 301.0 647.208801 255.0 648.201477 68.0 648.22467 102.0 665.209473 207.0 671.324585 104.0 677.221619 261.0 698.263428 71.0 707.226685 640.0 719.285217 251.0 737.243103 708.0 737.296814 999.0 737.351074 200.0 737.401611 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338012 PEPMASS=785.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 606.9048 Da; putative annotation: N/A; putative formula: C31H13NO-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338012 SCANS=16473 59.0126 743.0 61.858101 180.0 61.8736 218.0 64.770103 186.0 70.080704 168.0 71.012703 835.0 75.007202 179.0 78.957802 846.0 83.012604 230.0 87.007698 218.0 89.023003 658.0 91.097801 196.0 100.039299 508.0 101.023102 999.0 107.176697 190.0 111.480499 203.0 113.023201 793.0 119.033798 596.0 147.214905 185.0 152.9944 405.0 154.049896 209.0 161.044296 264.0 166.0495 319.0 175.516296 211.0 178.799393 186.0 202.071304 225.0 241.2164 280.0 255.232407 273.0 281.247986 486.0 302.650909 520.0 309.460907 180.0 350.234497 922.0 351.238495 280.0 378.267487 335.0 378.411804 209.0 394.990204 197.0 418.277313 191.0 436.378906 223.0 467.695312 186.0 637.480225 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338013 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 382.1626 Da; putative annotation: N/A; putative formula: C19H26O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2LM_BESC-13-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run199:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338013 SCANS=16474 136.016693 17.0 137.024597 16.0 151.0401 230.0 161.0457 17.0 202.078796 24.0 310.121185 12.0 325.144592 34.0 328.131805 28.0 343.15509 999.0 343.192902 11.0 505.207886 518.0 505.338898 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338014 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 214.1209 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338014 SCANS=16475 57.033798 209.0 59.0131 999.0 69.033897 22.0 71.013496 214.0 71.049797 30.0 72.992302 31.0 73.028999 194.0 75.008301 85.0 81.034302 110.0 83.049896 75.0 85.029404 118.0 87.008102 805.0 87.045097 113.0 89.024002 767.0 95.050102 34.0 97.029297 62.0 97.065498 32.0 99.044601 208.0 101.060799 76.0 109.029404 48.0 109.065903 38.0 111.044701 26.0 113.060799 36.0 123.045502 45.0 123.081802 27.0 125.060997 103.0 135.081497 27.0 137.097702 28.0 143.034805 37.0 149.098007 23.0 167.108704 73.0 171.103104 22.0 183.103897 23.0 185.117996 21.0 187.060806 342.0 189.076904 99.0 195.139206 49.0 201.114899 32.0 229.071503 29.0 229.107697 29.0 241.144104 23.0 243.159698 29.0 245.102707 33.0 273.077698 72.0 273.132996 45.0 285.135712 51.0 285.172302 23.0 303.093689 40.0 303.145599 660.0 303.180603 956.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338015 PEPMASS=661.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 500.4813 Da; putative annotation: N/A; putative formula: C32H60N4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338015 SCANS=16476 52.051998 28.0 55.018002 63.0 55.690498 30.0 57.033401 41.0 59.012798 475.0 66.056198 42.0 68.994698 73.0 71.012901 309.0 71.1464 29.0 71.527397 27.0 72.991798 33.0 73.028503 529.0 76.681503 29.0 79.341698 27.0 83.0131 162.0 85.028603 254.0 87.0075 46.0 95.0121 37.0 99.007896 99.0 101.023399 999.0 112.9841 46.0 113.023201 98.0 113.915298 39.0 161.045105 307.0 303.285004 53.0 393.309998 34.0 615.521423 630.0 616.523499 338.0 617.526794 75.0 661.4422 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338016 PEPMASS=724.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 288.1197 Da; putative annotation: N/A; putative formula: C17H22P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338016 SCANS=16477 119.051598 29.0 145.034195 48.0 190.029205 18.0 194.074295 19.0 290.185608 48.0 290.200806 17.0 316.172607 332.0 317.166687 18.0 403.444397 10.0 436.228699 999.0 436.277802 31.0 437.238708 113.0 512.128479 23.0 724.222412 67.0 724.356812 72.0 724.407898 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338017 PEPMASS=490.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 149.0343 Da; putative annotation: N/A; putative formula: C5H3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338017 SCANS=16478 59.016499 52.0 87.012703 63.0 89.025703 734.0 101.023102 68.0 113.025101 144.0 119.033897 295.0 131.0345 310.0 148.041397 494.0 148.049805 82.0 148.061295 411.0 149.045502 743.0 179.055801 498.0 341.112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338018 PEPMASS=707.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 546.3189 Da; putative annotation: N/A; putative formula: C31H46O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338018 SCANS=16479 55.017502 42.0 57.033001 36.0 59.012501 287.0 71.012398 999.0 72.991699 75.0 73.028099 331.0 83.012398 114.0 85.028099 435.0 85.999496 34.0 87.007301 89.0 89.023003 292.0 95.012497 72.0 97.027901 25.0 99.007301 138.0 101.023003 792.0 113.023102 550.0 119.0336 98.0 125.023201 29.0 129.017899 30.0 133.028 62.0 135.0439 409.0 136.047195 24.0 139.038895 27.0 143.033905 42.0 159.029099 78.0 160.015396 86.0 161.023605 174.0 161.044296 375.0 179.033798 73.0 197.044495 26.0 295.061798 59.0 389.283295 24.0 417.279388 65.0 419.298096 85.0 421.271912 61.0 423.291412 23.0 435.290802 182.0 436.293488 26.0 437.305511 52.0 451.284912 29.0 453.301605 169.0 455.316711 85.0 469.294403 34.0 487.3078 35.0 497.290588 77.0 499.303589 44.0 599.357788 52.0 617.368225 32.0 631.347778 78.0 661.357117 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338019 PEPMASS=449.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 298.0387 Da; putative annotation: N/A; putative formula: C8H15N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D7_666:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338019 SCANS=16480 54.0728 46.0 55.3228 45.0 59.013 180.0 67.502403 49.0 67.814201 45.0 68.723099 53.0 71.0131 138.0 82.789703 47.0 89.0243 67.0 89.1884 54.0 96.205803 50.0 101.0243 61.0 109.171501 53.0 151.060806 999.0 215.029495 61.0 221.205795 57.0 257.019806 213.0 277.025391 591.0 290.419891 53.0 294.561707 53.0 302.599792 55.0 358.687286 56.0 369.072388 111.0 389.083191 61.0 447.149811 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338020 PEPMASS=623.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 444.2356 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338020 SCANS=16481 51.918598 78.0 52.4995 74.0 56.0793 79.0 57.727299 76.0 57.982101 75.0 59.0131 848.0 64.903198 80.0 68.903503 75.0 70.925003 73.0 71.0131 829.0 73.028702 108.0 78.685898 78.0 83.013199 79.0 83.049698 153.0 85.0289 267.0 86.240799 82.0 87.476196 75.0 89.024002 944.0 91.913002 98.0 101.024101 896.0 113.0243 999.0 119.034798 285.0 121.029503 230.0 125.024101 145.0 139.428802 84.0 151.388901 88.0 152.996002 100.0 154.120895 84.0 155.169098 85.0 161.045395 234.0 162.661407 90.0 169.014297 295.0 178.013702 80.0 179.056198 146.0 189.092194 120.0 190.860992 81.0 205.087097 124.0 223.170502 97.0 223.502899 96.0 240.600098 82.0 253.181198 203.0 311.129211 282.0 315.263397 95.0 381.378998 90.0 415.233612 135.0 431.356903 89.0 438.134491 87.0 508.991394 91.0 577.286682 266.0 578.288818 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338021 PEPMASS=827.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 648.3888 Da; putative annotation: (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside; putative formula: C36H56O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338021 SCANS=16482 59.012798 999.0 64.897797 42.0 71.012802 495.0 73.028503 168.0 75.007698 154.0 83.012604 72.0 85.028503 517.0 87.007599 76.0 89.023399 454.0 89.870697 43.0 95.012901 54.0 98.574097 40.0 101.023399 861.0 113.023499 505.0 119.0336 100.0 124.0158 165.0 125.0233 69.0 143.0345 113.0 161.044998 642.0 179.055298 87.0 191.789703 47.0 219.376099 285.0 235.082199 93.0 250.224899 43.0 254.573807 42.0 289.423309 40.0 303.765198 49.0 385.310303 225.0 721.414795 48.0 739.430298 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338022 PEPMASS=947.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.1241 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090006:Yeast_dd_neg_5_lipid_2D_RP_HILIC:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338022 SCANS=16483 85.029701 55.0 126.133698 39.0 166.219193 41.0 185.118103 673.0 186.664505 44.0 203.128601 999.0 212.684402 298.0 238.055496 38.0 245.138794 164.0 304.360413 55.0 353.233002 66.0 365.210388 40.0 371.244202 96.0 399.881714 41.0 431.954315 42.0 479.693298 41.0 524.870605 41.0 543.635681 40.0 544.31543 45.0 843.808228 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338023 PEPMASS=687.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 16-Hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid (delta mass: 344.2351 Da; putative annotation: 7(S),17(S)-Dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-docosapentaenoic acid; putative formula: C22H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX1T2:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338023 SCANS=16484 161.133499 22.0 205.123596 55.0 233.118103 15.0 234.125702 40.0 281.22699 125.0 299.23819 16.0 325.216797 84.0 343.227814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338024 PEPMASS=444.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 295.1062 Da; putative annotation: (2R)-2-(.beta.-D-Glucopyranosyloxy)-2-phenylacetamide; putative formula: C14H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B5:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338024 SCANS=16485 59.013199 585.0 71.013298 611.0 85.0289 215.0 89.0243 999.0 97.029297 188.0 101.024399 200.0 103.785202 163.0 107.050499 240.0 118.943901 143.0 125.024696 505.0 125.097504 223.0 149.045502 287.0 166.328705 142.0 169.086899 186.0 178.071793 152.0 198.377396 166.0 233.067993 230.0 293.087708 493.0 336.38269 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338025 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 192.0628 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338025 SCANS=16486 50.487701 11.0 55.017502 13.0 57.033001 17.0 59.012501 179.0 61.9869 33.0 62.6828 13.0 65.534401 13.0 66.577003 11.0 66.687401 12.0 71.012398 144.0 73.028099 92.0 74.989197 14.0 83.012497 72.0 83.824303 12.0 85.028099 96.0 89.023003 74.0 91.801102 56.0 99.007301 41.0 101.023003 381.0 102.257202 16.0 103.0382 23.0 111.194 13.0 113.023003 73.0 125.023102 18.0 143.033295 18.0 159.029007 20.0 161.044601 87.0 163.060699 13.0 193.052307 22.0 193.057495 17.0 193.070801 999.0 217.050201 12.0 232.128693 15.0 271.583801 14.0 339.128906 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338026 PEPMASS=535.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 356.1265 Da; putative annotation: Diffractaic acid; putative formula: C20H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A6:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338026 SCANS=16487 59.013199 250.0 71.013199 401.0 72.636101 90.0 78.958397 92.0 87.008102 190.0 89.023804 522.0 100.781799 93.0 101.024101 113.0 108.710403 98.0 113.024498 109.0 133.486496 107.0 149.4664 111.0 153.056595 198.0 166.027405 296.0 167.035202 305.0 181.050797 686.0 195.987793 108.0 210.417892 105.0 215.028198 106.0 313.109497 366.0 343.1203 123.0 356.546906 106.0 373.129913 999.0 388.981995 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338027 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Phlorin (delta mass: 150.0314 Da; putative annotation: ""2,4,6-Trihydroxyacetophenone""; putative formula: C8H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338027 SCANS=16488 51.579498 54.0 57.0345 228.0 59.013901 76.0 67.018898 70.0 78.959099 64.0 81.034599 187.0 83.013901 180.0 88.041397 62.0 91.458504 295.0 91.464897 143.0 93.034698 84.0 95.013802 136.0 97.029503 179.0 98.203903 57.0 99.044403 52.0 107.050102 89.0 109.029404 259.0 111.045097 85.0 121.0298 94.0 123.045502 185.0 125.024399 999.0 133.637405 62.0 135.0448 141.0 135.601898 67.0 136.834 67.0 137.024399 314.0 139.040894 113.0 149.024506 205.0 151.039993 167.0 164.010895 104.0 165.019104 95.0 167.034805 199.0 174.736801 60.0 177.019608 280.0 178.027603 63.0 179.035095 216.0 191.034897 86.0 197.045807 891.0 209.045197 68.0 211.041397 72.0 233.209 64.0 249.928101 70.0 289.070587 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338028 PEPMASS=782.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 82.0373 Da; putative annotation: N/A; putative formula: CH2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_27.37:scan:2394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338028 SCANS=16489 196.0383 12.0 253.217606 74.0 255.232803 21.0 280.366302 11.0 281.248596 999.0 303.232697 16.0 304.235901 19.0 418.27179 53.0 436.282288 129.0 464.314514 10.0 700.525513 581.0 782.533875 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338029 PEPMASS=1512.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 921.0078 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A9_GA9_01_3300:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338029 SCANS=16490 96.750099 15.0 111.083504 20.0 120.055496 40.0 121.066498 12.0 135.081497 999.0 136.087097 47.0 153.091095 39.0 161.910294 16.0 173.122406 60.0 179.073502 36.0 195.137497 15.0 245.203903 13.0 316.240387 11.0 328.240112 13.0 329.209686 32.0 331.190399 116.0 332.190399 27.0 333.202789 40.0 334.208008 16.0 347.222595 13.0 393.222687 65.0 432.224487 16.0 443.307709 21.0 451.289795 10.0 459.325409 19.0 469.278412 39.0 487.310608 77.0 488.330688 10.0 547.326416 14.0 590.301514 23.0 591.321228 560.0 592.325073 130.0 593.323914 30.0 817.278015 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338030 PEPMASS=464.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 285.2017 Da; putative annotation: N/A; putative formula: C19H28NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:6700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338030 SCANS=16491 59.012199 181.0 59.6689 25.0 61.266201 24.0 63.207699 31.0 65.240402 27.0 71.0121 402.0 72.015503 74.0 73.027702 85.0 85.027802 130.0 86.031502 34.0 89.022697 238.0 92.1884 51.0 92.193398 49.0 99.006699 35.0 101.022797 377.0 102.026299 105.0 106.106697 31.0 113.022697 201.0 119.033501 126.0 145.059097 34.0 151.002502 33.0 159.029099 32.0 159.2341 32.0 161.044098 220.0 162.047607 83.0 162.437103 34.0 171.411499 31.0 179.055099 42.0 180.057999 36.0 184.140503 30.0 255.026993 45.0 256.034698 43.0 271.024109 44.0 272.027313 91.0 300.026489 365.0 301.031189 999.0 301.066803 56.0 302.038513 426.0 414.546814 37.0 418.252594 382.0 464.089111 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338031 PEPMASS=589.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 410.2301 Da; putative annotation: N/A; putative formula: C22H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:12353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338031 SCANS=16492 52.188099 54.0 54.831001 56.0 55.018101 55.0 55.888599 50.0 57.033901 58.0 59.0131 477.0 61.987701 129.0 66.722397 55.0 67.327599 56.0 69.244202 49.0 71.013298 584.0 73.0289 143.0 73.952103 60.0 75.859596 64.0 75.902397 57.0 80.181099 62.0 83.013298 94.0 85.029099 198.0 89.024002 508.0 91.914299 88.0 99.008301 110.0 101.024101 999.0 106.2201 65.0 112.985497 493.0 113.0243 559.0 119.034798 274.0 132.978806 71.0 143.035004 109.0 159.029999 81.0 161.045593 263.0 174.956604 56.0 175.337799 68.0 183.753998 62.0 223.630798 65.0 233.647507 64.0 248.960205 141.0 381.229004 108.0 392.985199 67.0 473.087097 68.0 543.281921 219.0 544.282471 103.0 564.731873 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338032 PEPMASS=953.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 67.9318 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SFG-WM_n:scan:4156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338032 SCANS=16493 78.958099 149.0 87.251701 29.0 91.021202 209.0 96.968597 45.0 107.780098 28.0 116.105598 29.0 149.009003 48.0 152.994995 315.0 165.039597 150.0 166.040695 36.0 223.0009 241.0 223.027802 137.0 225.025101 38.0 241.011307 865.0 242.558197 29.0 259.020996 51.0 259.243713 67.0 283.263794 999.0 283.298096 61.0 297.038696 145.0 303.232513 983.0 305.032196 55.0 315.049408 45.0 419.255798 329.0 437.268005 38.0 439.225586 31.0 491.717102 37.0 581.30957 279.0 599.320923 61.0 601.281372 40.0 885.549011 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338033 PEPMASS=579.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 400.1525 Da; putative annotation: N/A; putative formula: C25H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A1:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338033 SCANS=16494 53.339199 185.0 58.448002 156.0 59.0131 674.0 71.013199 367.0 80.323097 178.0 89.024002 732.0 91.917999 255.0 101.024498 347.0 119.035202 305.0 142.543396 202.0 145.625 217.0 153.018997 252.0 154.027496 798.0 169.050598 999.0 189.183899 198.0 197.237793 179.0 214.065002 216.0 268.259613 225.0 295.298492 212.0 399.147797 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338034 PEPMASS=502.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 120.041 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338034 SCANS=16495 59.013 217.0 71.012802 221.0 73.028702 97.0 85.028503 141.0 87.007797 267.0 88.011398 83.0 88.039398 284.0 89.023201 343.0 100.0392 151.0 101.0233 448.0 105.018097 153.0 110.0242 71.0 112.0392 391.0 113.023598 149.0 119.0336 347.0 124.0392 126.0 128.0345 242.0 129.018097 77.0 130.050293 138.0 131.033905 106.0 142.050201 443.0 154.049606 200.0 160.060699 598.0 161.044601 193.0 166.050507 77.0 172.061005 299.0 178.070801 75.0 179.056107 210.0 184.060898 384.0 190.072098 240.0 196.060806 109.0 200.055603 80.0 202.071899 231.0 214.071899 334.0 219.051697 82.0 221.066803 140.0 226.072006 115.0 232.082596 137.0 244.082001 137.0 251.075806 264.0 262.094086 210.0 274.092804 98.0 279.046509 141.0 292.105713 69.0 322.113312 139.0 340.125092 421.0 373.133514 74.0 472.139008 75.0 495.942902 81.0 502.150604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338035 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0425 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:9478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338035 SCANS=16496 52.937302 63.0 54.309101 55.0 56.959599 56.0 58.442101 56.0 59.013 352.0 66.553802 60.0 71.0131 214.0 77.730598 70.0 79.811401 69.0 80.014397 68.0 83.049599 603.0 88.445702 65.0 89.023903 305.0 91.9133 192.0 107.302902 63.0 109.029297 478.0 117.036301 64.0 121.029297 633.0 124.902397 65.0 133.3965 75.0 146.037201 112.0 146.8293 67.0 161.060898 107.0 163.039993 290.0 167.837402 67.0 169.014297 148.0 179.054504 70.0 187.076508 266.0 189.0923 202.0 194.630005 86.0 205.087006 528.0 207.994293 70.0 224.076096 71.0 262.634705 89.0 265.785492 70.0 293.117798 209.0 300.027191 362.0 301.034302 337.0 355.1185 999.0 356.121094 242.0 357.792694 83.0 398.859985 77.0 447.091705 99.0 505.170502 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338036 PEPMASS=354.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arg-Leu (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:17_b2t2_blank:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338036 SCANS=16497 52.244598 58.0 52.404598 50.0 58.287498 50.0 72.458099 52.0 80.755203 61.0 113.5243 47.0 130.086807 256.0 131.082596 61.0 161.272095 46.0 200.1763 329.0 200.541702 49.0 244.166504 611.0 249.785507 54.0 268.396515 51.0 269.162811 168.0 286.188812 999.0 286.89389 65.0 302.683685 61.0 317.646912 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338037 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 220.1098 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338037 SCANS=16498 52.021099 75.0 52.731701 81.0 58.577301 76.0 59.013 453.0 60.138302 85.0 60.503899 82.0 63.6059 81.0 66.5467 71.0 66.548798 88.0 67.2976 84.0 70.271698 80.0 70.553398 88.0 70.911301 99.0 71.013199 365.0 74.417397 76.0 78.458199 93.0 80.5065 89.0 87.961502 100.0 89.024101 433.0 90.4366 106.0 91.912598 204.0 91.915199 135.0 101.024399 306.0 119.034897 141.0 128.374603 112.0 160.0896 278.0 167.924896 98.0 175.112595 999.0 176.116501 221.0 185.286301 97.0 191.0354 119.0 197.946198 99.0 219.102295 568.0 220.106003 114.0 229.911804 108.0 245.262405 96.0 245.933701 102.0 291.115509 103.0 296.558685 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338038 PEPMASS=347.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 154.097 Da; putative annotation: N/A; putative formula: C5H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:6870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338038 SCANS=16499 59.012299 560.0 71.012497 76.0 72.9916 113.0 73.027702 62.0 75.007103 84.0 78.957497 999.0 85.028 235.0 87.007103 66.0 89.022797 83.0 90.005302 53.0 94.223396 63.0 96.967903 343.0 99.007004 66.0 101.000504 103.0 101.022903 333.0 105.2631 51.0 107.1912 64.0 112.984001 131.0 113.022797 533.0 124.006203 97.0 135.029694 163.0 141.015305 473.0 141.090897 61.0 150.979004 63.0 171.100906 273.0 175.0215 105.0 182.987106 124.0 183.003601 224.0 183.025497 150.0 193.034607 64.0 202.104904 96.0 203.110107 75.0 210.999695 175.0 219.105804 103.0 264.991791 73.0 265.105286 119.0 335.024597 57.0 346.9935 48.0 347.038513 342.0 347.131714 633.0 347.173309 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338039 PEPMASS=503.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 334.1263 Da; putative annotation: N/A; putative formula: C12H10N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338039 SCANS=16500 59.0112 20.0 59.013901 245.0 67.018898 48.0 68.995796 135.0 69.0345 38.0 71.013901 100.0 73.029503 187.0 78.010902 25.0 79.019096 64.0 81.0345 40.0 83.014 120.0 85.029602 23.0 85.065903 581.0 89.024399 23.0 91.457397 19.0 91.463303 39.0 95.014 67.0 97.029404 57.0 101.024399 50.0 107.013802 236.0 112.985603 99.0 113.024597 43.0 113.060997 80.0 115.039902 79.0 116.928802 24.0 123.008797 363.0 123.017403 21.0 124.016602 277.0 125.024498 843.0 129.055405 23.0 139.040207 45.0 141.019394 56.0 151.003998 204.0 165.020096 17.0 167.0354 18.0 168.006699 92.0 168.992798 20.0 169.014404 999.0 183.030106 138.0 189.077103 16.0 193.014404 22.0 211.025101 151.0 225.040695 34.0 253.035995 29.0 313.056213 119.0 331.067688 148.0 345.082489 89.0 373.078308 256.0 485.133606 25.0 503.140808 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338040 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 312.0852 Da; putative annotation: N/A; putative formula: C15H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:4486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338040 SCANS=16501 57.033199 16.0 61.9869 23.0 71.012398 11.0 77.0382 29.0 79.053802 17.0 81.033302 34.0 81.916603 10.0 86.721901 11.0 88.387001 12.0 92.926903 17.0 93.033401 48.0 94.924103 18.0 96.958801 45.0 105.033501 108.0 121.028503 82.0 123.007698 21.0 123.043999 396.0 124.046997 26.0 125.023201 184.0 139.039001 15.0 149.023499 271.0 150.027298 22.0 151.039398 17.0 158.356293 11.0 161.0233 16.0 163.677704 11.0 165.018494 999.0 166.021896 76.0 167.0345 45.0 167.155899 12.0 169.013504 105.0 171.847107 11.0 203.498398 13.0 255.066101 33.0 273.077301 129.0 274.081604 14.0 288.882812 26.0 290.09021 12.0 303.052795 16.0 313.05661 108.0 314.060486 16.0 412.803314 47.0 435.132507 57.0 478.811188 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338041 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 266.0794 Da; putative annotation: N/A; putative formula: C8H11N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096823_n:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338041 SCANS=16502 51.901901 60.0 54.0952 66.0 57.033199 518.0 59.012299 304.0 69.712196 61.0 71.012398 201.0 72.846603 70.0 88.897499 78.0 89.022903 347.0 91.5439 87.0 99.0438 553.0 101.022903 313.0 101.218597 84.0 113.023102 116.0 119.033798 174.0 124.015198 224.0 125.023102 225.0 131.070099 375.0 139.038895 999.0 161.045105 191.0 179.055496 242.0 194.225998 84.0 239.057205 141.0 285.447601 91.0 325.369904 107.0 366.969788 91.0 402.588013 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338042 PEPMASS=713.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 484.4942 Da; putative annotation: N/A; putative formula: C26H60N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ar_neg:scan:8051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338042 SCANS=16503 52.3815 119.0 53.8391 116.0 54.235802 177.0 54.310101 126.0 67.266602 132.0 77.931999 175.0 78.957603 999.0 92.215797 336.0 92.221199 429.0 109.344803 181.0 110.371002 179.0 126.419098 168.0 143.227493 206.0 210.999496 477.0 326.571686 170.0 396.546204 179.0 581.46167 744.0 623.475525 537.0 695.496216 279.0 713.502014 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338043 PEPMASS=757.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 564.1396 Da; putative annotation: N/A; putative formula: C22H28N8O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338043 SCANS=16504 59.014198 64.0 59.429501 27.0 64.123398 29.0 71.014099 186.0 72.993301 52.0 73.029999 88.0 78.959503 46.0 81.094803 32.0 83.014397 40.0 84.1306 45.0 84.857399 36.0 85.029701 206.0 87.0093 174.0 89.025299 42.0 96.960503 999.0 97.029999 30.0 98.956596 72.0 101.024902 123.0 103.040604 42.0 110.976402 55.0 113.024902 595.0 113.035004 42.0 115.004303 72.0 115.0401 39.0 119.364197 29.0 126.905296 41.0 131.035797 105.0 137.955002 30.0 143.036301 37.0 157.015305 94.0 161.046402 97.0 173.046295 89.0 175.025101 258.0 259.015106 272.0 259.047089 42.0 287.0336 50.0 381.080597 35.0 401.076385 163.0 419.088013 62.0 445.100403 39.0 489.410309 36.0 515.16687 56.0 533.119629 35.0 577.108826 527.0 599.193726 36.0 677.216003 243.0 757.173889 780.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338044 PEPMASS=434.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 244.0333 Da; putative annotation: N/A; putative formula: C8H8N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338044 SCANS=16505 74.991203 108.0 87.009499 155.0 112.0382 679.0 144.044296 596.0 146.065201 200.0 189.009003 199.0 190.018402 599.0 190.050507 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338045 PEPMASS=355.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 144.829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338045 SCANS=16506 55.017899 55.0 59.012798 909.0 71.012802 749.0 72.992104 76.0 73.028503 232.0 75.007797 80.0 78.958099 144.0 80.964203 40.0 83.012802 129.0 85.028503 328.0 87.007797 112.0 89.023399 515.0 95.012901 72.0 96.959099 301.0 96.968498 57.0 97.028702 46.0 99.008003 77.0 101.023399 999.0 102.026802 52.0 103.919098 67.0 111.008003 38.0 113.023499 468.0 116.927597 63.0 119.033997 170.0 125.023399 75.0 127.039299 110.0 127.8694 46.0 131.034103 40.0 142.875305 59.0 143.034393 74.0 144.872299 66.0 145.050095 61.0 157.862305 60.0 159.859695 93.0 161.0448 158.0 168.889603 68.0 174.955597 41.0 179.055695 59.0 193.071396 507.0 194.074997 42.0 201.088394 39.0 209.732101 60.0 224.861099 69.0 268.851196 76.0 281.960114 57.0 312.841797 40.0 317.936615 205.0 318.939606 76.0 319.934296 357.0 355.125885 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338046 PEPMASS=224.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 42.0036 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF27_NEG:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338046 SCANS=16507 58.0732 23.0 69.497704 24.0 70.219498 23.0 71.0131 39.0 85.028603 25.0 92.0224 23.0 97.976601 23.0 100.003197 37.0 101.023804 127.0 102.026901 111.0 103.822998 28.0 113.023598 53.0 114.026901 83.0 123.044098 37.0 162.250595 24.0 163.060196 280.0 164.063599 999.0 173.470596 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338047 PEPMASS=399.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 236.1419 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338047 SCANS=16508 54.222099 179.0 57.033501 259.0 59.012798 999.0 69.0336 294.0 71.012901 346.0 72.991997 265.0 73.028503 283.0 73.071701 172.0 80.964104 181.0 83.048897 189.0 83.668999 187.0 85.028503 639.0 95.049103 207.0 96.959503 498.0 97.028801 283.0 113.023598 352.0 115.0382 221.0 116.927696 207.0 123.043701 273.0 125.023804 222.0 137.751099 201.0 145.050003 215.0 181.583694 208.0 193.123199 177.0 224.975601 274.0 249.152298 230.0 399.153992 273.0 399.202087 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338048 PEPMASS=603.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 442.1326 Da; putative annotation: N/A; putative formula: C22H18N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338048 SCANS=16509 59.013401 51.0 71.013702 82.0 73.029404 101.0 81.034401 14.0 83.013901 35.0 85.029404 11.0 87.0084 13.0 89.0243 167.0 95.013702 14.0 97.029503 86.0 99.0448 14.0 101.017502 13.0 101.0243 383.0 113.0243 60.0 115.039902 40.0 117.018997 26.0 119.034897 84.0 125.024002 22.0 131.034805 14.0 143.034897 145.0 161.045395 999.0 179.055893 456.0 221.066498 231.0 263.077606 104.0 281.087891 84.0 309.109985 17.0 310.112305 14.0 341.109406 71.0 383.069 12.0 383.119385 382.0 383.170013 12.0 425.130005 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338049 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 226.1568 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_3_1ul:scan:6529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338049 SCANS=16510 55.0769 90.0 59.012798 372.0 61.9095 83.0 71.012802 263.0 71.856903 109.0 78.958 270.0 82.922897 101.0 83.310501 92.0 85.028397 120.0 89.023399 323.0 95.3489 94.0 96.9589 362.0 101.0233 303.0 109.965897 88.0 113.023399 197.0 118.4263 83.0 119.998596 89.0 128.245407 105.0 142.592896 95.0 146.045898 88.0 161.044296 121.0 163.039398 200.0 178.883896 118.0 179.055206 148.0 196.893997 567.0 225.149307 999.0 241.001495 245.0 303.463715 100.0 372.308502 99.0 372.423004 100.0 379.472504 102.0 387.153503 91.0 405.046204 164.0 405.213287 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338050 PEPMASS=605.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 264.0848 Da; putative annotation: N/A; putative formula: C5H13N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:3512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338050 SCANS=16511 71.013496 46.0 85.029099 150.0 101.024696 245.0 113.025803 230.0 161.045807 206.0 179.059296 543.0 221.069107 201.0 323.094788 583.0 341.100891 999.0 383.120514 423.0 420.223114 554.0 515.161682 491.0 545.174927 379.0 553.277283 382.0 574.792786 195.0 605.275879 798.0 605.330078 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338051 PEPMASS=330.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 126.003 Da; putative annotation: N/A; putative formula: C9H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VC2T2:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338051 SCANS=16512 186.056503 93.0 204.063202 999.0 242.052002 106.0 245.085999 214.0 262.028107 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338052 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maesopsin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338052 SCANS=16513 243.064804 13.0 259.059998 338.0 260.063293 30.0 269.044403 326.0 270.047791 28.0 287.054993 999.0 287.083405 15.0 288.058197 74.0 311.055115 14.0 342.058014 13.0 403.195709 89.0 421.112396 17.0 431.096985 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338053 PEPMASS=329.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338053 SCANS=16514 57.033001 141.0 58.1353 12.0 59.213799 13.0 72.991699 20.0 93.033203 61.0 109.027901 100.0 119.049202 18.0 135.0439 495.0 139.448807 15.0 147.044006 512.0 150.031006 49.0 160.052002 99.0 163.038895 23.0 163.075394 610.0 164.047302 33.0 169.324707 16.0 175.075394 146.0 176.048401 16.0 177.055496 34.0 178.062103 41.0 193.0858 20.0 193.885696 15.0 205.086395 306.0 217.087997 19.0 222.7314 15.0 260.883606 17.0 261.134613 65.0 311.128815 999.0 329.138397 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338054 PEPMASS=707.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338054 SCANS=16515 50.880501 22.0 53.8545 18.0 61.510101 19.0 75.382401 28.0 76.814903 28.0 77.826897 25.0 91.865402 28.0 126.029701 28.0 131.852097 28.0 140.070404 57.0 223.145096 163.0 242.117004 30.0 243.134903 327.0 259.143311 47.0 276.171906 54.0 288.114288 28.0 298.601288 26.0 310.213593 217.0 328.223907 199.0 347.196289 31.0 392.121796 29.0 571.349182 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338055 PEPMASS=272.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 93.0699 Da; putative annotation: N/A; putative formula: C5H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_28_EMR_04_N-21_AG_Hilic_neg-EMR_04_N-21_AG:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338055 SCANS=16516 59.013302 90.0 71.011902 63.0 87.007698 17.0 89.0214 73.0 92.065102 999.0 101.024696 87.0 113.023102 79.0 119.0336 101.0 161.045105 39.0 179.0522 46.0 212.961197 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338056 PEPMASS=607.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 266.0948 Da; putative annotation: N/A; putative formula: C2H10N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:6677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338056 SCANS=16517 59.012199 162.0 63.489601 60.0 71.0121 199.0 72.216797 70.0 85.027901 175.0 87.007103 77.0 88.986603 97.0 89.022797 171.0 90.443497 59.0 92.189499 194.0 96.958504 102.0 101.022903 143.0 104.116402 62.0 113.0233 166.0 121.028099 81.0 126.884201 69.0 156.968094 62.0 175.039398 99.0 193.0495 72.0 278.741302 77.0 309.0784 251.0 323.093109 230.0 323.526886 78.0 324.099915 326.0 339.123993 999.0 362.851898 88.0 405.117401 75.0 470.854492 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338057 PEPMASS=653.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2'-monophosphate (delta mass: 307.0843 Da; putative annotation: N/A; putative formula: C18H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN24b:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338057 SCANS=16518 74.023201 11.0 78.957397 862.0 92.188499 12.0 92.193497 11.0 96.968002 297.0 111.007103 13.0 128.034103 61.0 134.045593 92.0 138.978104 24.0 143.044693 76.0 146.0439 13.0 150.978897 38.0 153.066299 11.0 160.005905 18.0 177.033295 10.0 179.045395 12.0 191.018494 40.0 192.989304 15.0 210.087708 27.0 211.000504 184.0 254.0784 36.0 254.402206 10.0 272.089294 39.0 303.313385 11.0 306.076294 106.0 344.031494 25.0 346.056213 999.0 346.088593 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338058 PEPMASS=997.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 804.3582 Da; putative annotation: N/A; putative formula: C42H52N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent4:scan:7051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338058 SCANS=16519 71.012199 185.0 72.991402 690.0 73.027603 32.0 75.007103 87.0 82.836502 29.0 85.027802 313.0 89.022499 157.0 92.188797 143.0 94.353996 25.0 95.0121 48.0 101.022797 155.0 103.002098 202.0 113.022903 870.0 115.037697 32.0 129.018097 84.0 130.997192 110.0 131.033493 97.0 133.013107 57.0 136.476501 32.0 147.233994 29.0 157.014008 36.0 175.023499 163.0 193.034103 999.0 205.034103 36.0 272.640991 36.0 367.819885 32.0 436.394012 40.0 519.391602 42.0 861.38501 60.0 865.382324 183.0 921.382507 46.0 966.492798 37.0 980.590576 46.0 997.381714 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338059 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 30.0466 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_E8:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338059 SCANS=16520 51.150101 52.0 54.079399 51.0 55.607498 55.0 57.033699 137.0 59.0131 128.0 60.161201 47.0 71.0131 127.0 77.239403 64.0 78.4972 71.0 83.049896 61.0 87.008102 120.0 87.0448 100.0 89.023697 116.0 89.776299 63.0 97.029198 69.0 97.065399 80.0 99.0084 87.0 125.061798 74.0 137.060806 92.0 137.097305 287.0 146.826797 76.0 152.084106 138.0 153.056 139.0 162.902206 62.0 163.113007 193.0 165.019501 192.0 167.071701 105.0 180.042801 623.0 181.087402 94.0 181.123703 225.0 188.980301 67.0 195.029694 208.0 195.066101 999.0 205.534302 65.0 207.103806 118.0 210.053101 597.0 222.182602 71.0 225.041199 217.0 225.077103 498.0 225.112305 310.0 225.149994 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338060 PEPMASS=603.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 424.2093 Da; putative annotation: N/A; putative formula: C22H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:11069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338060 SCANS=16521 58.295502 113.0 58.358601 98.0 59.0131 999.0 61.987701 98.0 62.184601 88.0 68.315903 108.0 71.013199 347.0 73.028801 383.0 80.080002 119.0 85.028999 144.0 86.604599 99.0 87.550301 104.0 88.106201 97.0 88.3283 97.0 89.023903 382.0 89.047897 102.0 91.912003 132.0 91.914497 252.0 101.024002 569.0 103.505402 109.0 111.044899 231.0 112.985603 401.0 113.0243 348.0 117.575302 101.0 122.021103 102.0 127.136597 106.0 131.269501 128.0 139.039993 201.0 158.821899 102.0 161.045593 242.0 173.045502 322.0 189.091293 159.0 197.611206 108.0 205.123398 239.0 234.925003 128.0 244.727798 106.0 262.842987 113.0 265.715393 105.0 269.371613 110.0 277.270691 117.0 279.196686 144.0 295.134613 135.0 308.919189 107.0 342.936493 113.0 353.1073 132.0 357.156006 124.0 362.837097 124.0 362.909485 124.0 367.176788 161.0 544.756775 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338061 PEPMASS=487.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 318.0948 Da; putative annotation: N/A; putative formula: C13H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338061 SCANS=16522 59.013802 93.0 63.456001 46.0 67.018799 73.0 69.034302 42.0 71.013901 204.0 73.029297 121.0 75.008698 44.0 77.1754 39.0 78.959099 51.0 79.018898 58.0 81.0345 78.0 83.013702 139.0 83.050201 176.0 88.374001 36.0 88.969398 43.0 91.262299 38.0 91.460098 175.0 93.0345 465.0 95.013901 56.0 97.029503 67.0 101.024597 63.0 106.656799 45.0 107.013901 372.0 107.050301 65.0 109.029198 139.0 111.008904 65.0 111.045197 292.0 113.024101 41.0 118.144203 42.0 123.008698 399.0 124.016602 231.0 125.0243 671.0 135.044601 61.0 137.024094 62.0 151.003799 223.0 151.039902 39.0 153.019608 67.0 153.497696 40.0 155.035095 173.0 169.014206 999.0 173.046005 119.0 177.265793 47.0 196.063904 49.0 197.046906 74.0 211.025299 196.0 271.047791 70.0 313.057404 140.0 331.065491 224.0 366.939301 60.0 469.097992 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338062 PEPMASS=368.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 27.853 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338062 SCANS=16523 50.602501 142.0 52.267101 150.0 59.012798 402.0 62.178398 132.0 71.012802 530.0 73.028702 204.0 84.283203 140.0 85.028503 377.0 87.007797 186.0 89.023598 243.0 94.507202 154.0 97.0103 329.0 101.023201 307.0 112.053596 133.0 112.984596 999.0 113.023499 488.0 115.019897 211.0 147.768799 153.0 157.032104 239.0 161.044693 321.0 164.926697 320.0 187.042099 256.0 218.569199 375.0 218.5952 831.0 279.078613 160.0 280.863312 197.0 303.14621 221.0 323.098999 210.0 324.851807 207.0 353.847107 285.0 369.113495 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338063 PEPMASS=705.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 362.0716 Da; putative annotation: N/A; putative formula: C22H19O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_30_HILICneg:scan:14325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338063 SCANS=16524 51.542801 198.0 59.014 382.0 62.465 192.0 67.707199 242.0 71.013901 389.0 73.0299 414.0 89.024902 658.0 90.248901 185.0 97.029999 284.0 99.129898 210.0 101.024803 679.0 113.025703 266.0 119.036003 276.0 161.045502 999.0 162.049301 268.0 163.049194 197.0 179.056305 277.0 221.066605 660.0 343.114685 314.0 383.118591 331.0 385.128693 459.0 427.134705 284.0 546.18042 271.0 547.179382 882.0 589.186401 242.0 705.198486 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338064 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 294.1109 Da; putative annotation: N/A; putative formula: C8H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_2:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338064 SCANS=16525 55.017799 82.0 57.0336 94.0 58.005199 262.0 59.012798 999.0 68.158203 80.0 68.9944 110.0 69.033501 88.0 71.013 126.0 72.992302 104.0 73.028503 403.0 79.018303 103.0 83.012703 175.0 85.028503 120.0 87.007896 209.0 87.044197 87.0 97.028503 221.0 99.007797 241.0 101.023102 98.0 103.465599 81.0 112.984497 174.0 113.023804 210.0 115.0392 201.0 122.7369 97.0 123.045403 89.0 143.070999 164.0 187.061005 203.0 193.050201 101.0 222.649002 235.0 340.088989 100.0 381.157013 187.0 427.171509 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338065 PEPMASS=335.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 156.0059 Da; putative annotation: N/A; putative formula: C6H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338065 SCANS=16526 59.013 38.0 63.882099 29.0 69.820198 31.0 71.013199 49.0 75.008102 51.0 75.979599 29.0 87.0084 42.0 91.913399 40.0 93.034302 244.0 111.045097 93.0 111.081497 58.0 119.050003 51.0 122.034599 34.0 124.068001 33.0 125.024399 55.0 135.040405 64.0 135.045105 653.0 136.048599 57.0 137.024307 109.0 141.019897 40.0 155.0354 51.0 161.0242 317.0 163.039993 163.0 173.045197 397.0 173.081894 273.0 173.397003 33.0 175.040207 43.0 179.034897 765.0 180.0383 80.0 189.018799 46.0 191.035797 39.0 191.056 999.0 194.905106 33.0 197.082504 41.0 201.055405 47.0 216.0056 49.0 218.436295 33.0 223.258606 33.0 224.700699 32.0 244.001495 50.0 249.040695 92.0 259.024414 59.0 261.004395 42.0 265.331512 33.0 270.988586 46.0 275.020386 112.0 291.051697 68.0 303.014313 49.0 335.040497 258.0 335.077911 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338066 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 42.1013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:8421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338066 SCANS=16527 50.6241 21.0 57.2677 22.0 58.070499 23.0 63.412201 25.0 82.849899 24.0 84.645599 26.0 89.0242 38.0 91.912697 38.0 94.520203 25.0 96.835098 25.0 101.0606 52.0 110.0532 29.0 115.076302 52.0 133.795898 34.0 145.029297 49.0 158.581604 30.0 160.016602 27.0 161.024597 78.0 163.039993 32.0 175.040298 40.0 177.018997 37.0 189.019302 46.0 191.035507 31.0 205.013901 218.0 206.021805 184.0 214.926498 170.0 215.925705 32.0 217.985794 37.0 219.029694 255.0 220.034103 39.0 233.009003 691.0 233.019501 43.0 233.980606 44.0 260.932495 56.0 263.020111 80.0 265.035095 999.0 276.999298 44.0 278.942993 77.0 306.034607 38.0 307.010803 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338067 PEPMASS=592.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 251.1269 Da; putative annotation: N/A; putative formula: C12H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338067 SCANS=16528 59.014301 736.0 70.523499 138.0 71.014297 392.0 89.024803 514.0 101.025101 255.0 108.4543 117.0 112.817398 108.0 113.024498 134.0 119.035599 283.0 125.025803 124.0 162.137695 153.0 187.113403 339.0 188.116592 172.0 205.124695 316.0 206.127396 311.0 241.089401 131.0 249.114197 337.0 250.118393 330.0 276.243896 131.0 293.046509 999.0 308.030914 140.0 309.042114 266.0 327.052795 278.0 357.066193 190.0 383.261688 126.0 413.089386 317.0 496.10379 245.0 564.663818 141.0 571.582214 120.0 592.143372 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338068 PEPMASS=781.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 602.243 Da; putative annotation: N/A; putative formula: C38H30N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338068 SCANS=16529 57.974201 21.0 59.009602 21.0 59.012402 256.0 71.012398 297.0 73.024002 27.0 73.028 455.0 78.957703 86.0 81.033203 25.0 83.012299 124.0 85.028 39.0 87.007103 52.0 89.023003 305.0 95.012398 20.0 96.9589 257.0 96.968201 999.0 97.028 223.0 99.007301 49.0 101.023003 772.0 113.023003 134.0 115.038902 59.0 117.054497 69.0 119.033798 133.0 125.023003 99.0 131.034103 42.0 131.923492 19.0 143.033798 114.0 145.048996 51.0 159.029205 35.0 159.065002 31.0 161.044403 516.0 179.055405 205.0 201.076599 41.0 205.75 18.0 216.928497 23.0 219.087006 87.0 221.066299 248.0 237.099503 25.0 263.077515 31.0 279.109406 72.0 308.12619 20.0 321.119385 54.0 381.139893 41.0 439.085114 103.0 441.162415 222.0 479.495605 19.0 483.1716 40.0 499.207489 43.0 515.07428 20.0 541.214783 43.0 661.254517 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338069 PEPMASS=448.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 269.1727 Da; putative annotation: N/A; putative formula: C15H28NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338069 SCANS=16530 88.0411 119.0 116.020401 16.0 127.053398 18.0 136.066696 15.0 143.118103 50.0 144.044907 15.0 154.061798 18.0 160.030304 20.0 160.040894 131.0 160.059906 20.0 169.105698 35.0 169.130798 27.0 173.0439 21.0 179.045502 17.0 181.094696 22.0 182.118301 26.0 187.111298 24.0 188.116806 18.0 197.128403 38.0 204.028198 44.0 207.150101 28.0 209.130295 23.0 213.087006 54.0 239.163101 20.0 242.186203 75.0 254.195206 61.0 259.148193 41.0 260.126099 26.0 266.156586 16.0 269.160614 42.0 271.170685 48.0 284.170502 19.0 286.17569 543.0 288.192688 33.0 296.156189 17.0 298.185699 25.0 302.060913 33.0 328.18811 128.0 340.188293 59.0 350.089813 18.0 358.199799 999.0 370.19931 148.0 382.181793 63.0 388.212585 38.0 394.196198 38.0 412.194885 39.0 430.214386 53.0 448.121887 41.0 448.188599 75.0 448.235107 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338070 PEPMASS=381.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097139_n:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338070 SCANS=16531 52.7435 79.0 59.012402 309.0 66.217102 68.0 68.178398 71.0 71.012398 129.0 72.991699 216.0 75.007401 163.0 80.007797 90.0 85.027901 233.0 87.007103 104.0 89.022903 133.0 95.263298 79.0 96.748596 71.0 96.958603 999.0 101.022697 152.0 111.0075 353.0 112.9869 115.0 113.023102 390.0 116.831902 80.0 129.018295 135.0 131.0345 112.0 152.916901 210.0 175.024002 207.0 185.611694 92.0 193.035995 202.0 193.052002 109.0 216.896103 154.0 219.031693 171.0 232.872498 563.0 238.879501 163.0 250.8862 193.0 260.873901 378.0 291.054291 138.0 329.033997 83.0 377.748993 87.0 380.813202 98.0 381.086792 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338071 PEPMASS=401.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dihydroxy-4-methylbenzoic acid (delta mass: 234.0525 Da; putative annotation: N/A; putative formula: C12H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338071 SCANS=16532 57.034599 92.0 59.013802 62.0 69.034698 86.0 81.034599 148.0 83.013901 197.0 93.0345 120.0 95.013901 48.0 95.050201 119.0 97.029602 167.0 105.034897 41.0 108.021896 93.0 109.029503 834.0 121.029602 164.0 122.0373 155.0 123.045303 544.0 125.024498 292.0 135.045303 107.0 137.024506 378.0 139.040405 160.0 145.0298 52.0 146.037598 44.0 147.045502 42.0 149.024307 258.0 150.032898 62.0 151.040298 257.0 159.045395 94.0 161.024994 76.0 161.061005 80.0 162.032394 56.0 163.040802 51.0 164.011307 80.0 165.019699 58.0 173.061295 53.0 175.040405 55.0 175.076904 46.0 176.0112 41.0 177.019608 70.0 179.035507 71.0 187.040298 61.0 188.048599 61.0 191.0354 42.0 203.071701 184.0 205.050293 130.0 215.071503 162.0 221.082397 51.0 245.082108 400.0 257.081909 41.0 289.072113 999.0 301.071991 228.0 401.089203 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338072 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of myo-inositol CollisionEnergy:102040 (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_F1-F12_NEG:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338072 SCANS=16533 53.133999 21.0 54.073502 19.0 64.972 19.0 64.986 21.0 69.205704 25.0 83.013702 38.0 85.0289 172.0 87.005501 53.0 87.008301 999.0 94.836098 20.0 97.029503 125.0 99.008202 301.0 101.021103 22.0 101.024498 126.0 104.177002 21.0 113.0243 49.0 117.0187 178.0 118.438004 24.0 125.024597 167.0 129.019302 20.0 141.019302 73.0 159.030304 24.0 161.037994 41.0 161.0448 545.0 173.517105 66.0 173.526199 206.0 179.055405 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338073 PEPMASS=665.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:4643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338073 SCANS=16534 57.033401 87.0 59.012798 124.0 71.012901 71.0 73.028397 35.0 83.012901 13.0 89.023598 92.0 99.044296 90.0 101.023697 100.0 113.023903 70.0 119.034203 35.0 123.044098 31.0 125.023598 35.0 143.034302 14.0 161.044403 301.0 179.055099 51.0 233.065796 12.0 263.075592 139.0 323.096191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338074 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 302.1888 Da; putative annotation: N/A; putative formula: C12H26N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_10:scan:3423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338074 SCANS=16535 53.616699 116.0 59.014099 313.0 59.5289 106.0 63.252399 97.0 71.011703 120.0 71.015503 139.0 72.990402 104.0 72.994598 266.0 75.009598 253.0 85.028801 191.0 89.022499 135.0 113.0242 702.0 131.031494 163.0 131.040604 125.0 146.412704 167.0 146.433701 172.0 178.248306 131.0 193.028595 999.0 193.050293 228.0 452.182098 125.0 495.231903 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338075 PEPMASS=193.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 42.0164 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338075 SCANS=16536 79.054901 20.0 81.034302 65.0 83.049797 26.0 107.0448 44.0 109.021103 11.0 121.050102 13.0 123.029404 231.0 124.033699 16.0 131.035507 29.0 133.014893 16.0 135.029907 15.0 147.031494 13.0 149.011703 18.0 149.048096 75.0 149.084305 15.0 151.0271 562.0 152.030502 44.0 165.044403 55.0 175.029495 70.0 193.042206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338076 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 246.1256 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338076 SCANS=16537 55.018101 102.0 57.033798 164.0 59.013 791.0 61.9874 97.0 67.018097 75.0 68.997498 55.0 71.013199 999.0 72.016502 24.0 72.9925 286.0 73.028702 80.0 75.008102 442.0 79.956703 121.0 83.013199 63.0 84.021103 28.0 85.028999 804.0 87.003403 25.0 87.008301 411.0 89.023903 114.0 92.082199 29.0 95.013397 194.0 96.959602 136.0 99.008499 343.0 103.003403 82.0 107.049896 185.0 113.024498 998.0 115.003601 70.0 117.019096 95.0 121.065697 69.0 129.019302 30.0 135.045105 108.0 136.053101 391.0 148.052399 29.0 149.060806 458.0 150.068802 257.0 151.077301 108.0 157.014297 34.0 163.076294 36.0 174.068207 28.0 175.024704 402.0 187.007294 24.0 193.034698 51.0 203.107697 58.0 204.115494 72.0 218.131195 67.0 219.138901 565.0 220.143204 86.0 263.128387 573.0 264.132294 95.0 438.178802 161.0 439.161194 919.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338077 PEPMASS=458.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 183.0551 Da; putative annotation: N/A; putative formula: C9H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338077 SCANS=16538 59.013802 607.0 67.316597 28.0 79.953102 56.0 79.957603 931.0 80.965401 40.0 91.990196 35.0 93.7314 29.0 96.9608 230.0 99.8256 31.0 108.022697 133.0 108.742798 28.0 119.0513 45.0 121.030296 67.0 123.046303 40.0 135.046204 480.0 147.384293 34.0 195.066498 202.0 275.023499 999.0 276.027313 116.0 314.194214 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338078 PEPMASS=358.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 161.1496 Da; putative annotation: N/A; putative formula: C3H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Pl.la._1-E,2_01_16828:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338078 SCANS=16539 67.207603 54.0 69.579498 52.0 83.048897 68.0 92.266701 53.0 100.323799 46.0 103.591698 46.0 109.071602 42.0 110.608803 41.0 113.950104 48.0 123.001099 139.0 127.039803 44.0 137.694901 56.0 137.929504 44.0 138.028503 188.0 150.948807 45.0 153.058899 128.0 154.054703 57.0 163.178894 57.0 179.056793 65.0 181.921707 45.0 182.021805 117.0 183.018097 54.0 186.169296 45.0 195.112 110.0 196.970993 60.0 197.044006 898.0 198.049606 95.0 201.074005 69.0 205.124802 39.0 209.123398 56.0 211.133896 109.0 212.140305 316.0 213.135498 184.0 214.929398 110.0 229.171906 87.0 230.151398 999.0 231.145905 87.0 232.063202 49.0 232.449905 41.0 242.194107 64.0 251.082993 48.0 254.132599 102.0 256.130096 75.0 262.112396 49.0 270.206512 44.0 314.207214 106.0 322.174194 86.0 340.189697 116.0 358.191498 527.0 358.286987 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338079 PEPMASS=370.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 26.9746 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338079 SCANS=16540 59.0135 92.0 59.013901 94.0 68.716103 69.0 68.716599 89.0 71.0131 115.0 71.013702 167.0 71.014297 149.0 71.014801 87.0 89.021797 63.0 89.022598 173.0 89.023399 307.0 89.0242 430.0 89.025002 376.0 89.025703 227.0 89.026497 88.0 96.959801 79.0 101.022903 97.0 101.023804 133.0 101.024803 110.0 101.025703 62.0 113.022003 69.0 113.023201 112.0 113.0243 123.0 113.025497 82.0 115.0019 74.0 115.003098 106.0 115.004303 92.0 119.032997 96.0 119.034203 157.0 119.0355 180.0 119.036697 124.0 119.037903 62.0 133.009094 113.0 133.010605 322.0 133.011993 646.0 133.013504 993.0 133.014893 999.0 133.016403 637.0 133.017807 295.0 179.052307 84.0 179.054596 142.0 179.056793 182.0 179.059097 138.0 179.061401 77.0 325.101593 119.0 325.107086 220.0 325.112701 315.0 325.118286 279.0 325.12381 170.0 325.129395 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338080 PEPMASS=367.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 188.0691 Da; putative annotation: N/A; putative formula: C9H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338080 SCANS=16541 50.081699 107.0 55.0182 111.0 57.033699 117.0 58.005001 238.0 59.012699 461.0 67.107903 109.0 71.012497 999.0 72.992203 135.0 73.028198 115.0 83.012398 125.0 85.028 411.0 87.007202 474.0 89.023499 105.0 97.027199 110.0 99.0075 207.0 103.0019 464.0 112.014999 158.0 113.0233 167.0 127.038597 208.0 152.942993 106.0 178.253296 130.0 189.040207 140.0 205.069901 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338081 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sesamol (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338081 SCANS=16542 50.555099 27.0 55.700199 26.0 56.129601 26.0 60.0947 31.0 60.986198 129.0 67.838699 26.0 70.884399 25.0 78.673698 28.0 80.980202 63.0 81.033997 44.0 86.453201 29.0 93.034203 75.0 96.975998 42.0 97.029198 34.0 104.0308 28.0 106.709099 31.0 108.0214 999.0 109.022499 56.0 109.029404 587.0 121.029099 250.0 122.969002 48.0 125.189598 38.0 137.024002 610.0 137.033707 36.0 165.018906 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338082 PEPMASS=307.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01002-180-65:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338082 SCANS=16543 59.697102 23.0 59.700401 13.0 71.013702 23.0 83.050003 18.0 162.068893 20.0 165.055496 128.0 177.019196 41.0 177.056396 17.0 177.091705 131.0 177.128204 11.0 187.076294 117.0 188.047195 25.0 190.063202 12.0 191.034393 45.0 191.071396 32.0 193.050201 51.0 202.063904 41.0 203.034805 79.0 203.071106 88.0 204.989304 83.0 205.0867 999.0 206.021805 19.0 206.090103 117.0 209.045105 47.0 217.086502 42.0 217.859802 20.0 219.065704 27.0 221.045502 25.0 221.080902 43.0 221.154602 37.0 224.995407 32.0 230.057297 45.0 231.065704 39.0 235.060699 26.0 239.129105 10.0 245.081406 73.0 249.037994 26.0 249.076508 392.0 250.079803 39.0 261.075897 25.0 265.144897 26.0 289.180389 10.0 306.134308 17.0 307.082092 913.0 307.19101 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338083 PEPMASS=367.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 192.0424 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338083 SCANS=16544 57.033401 46.0 59.012501 165.0 59.4473 26.0 60.665798 23.0 71.012497 98.0 72.991798 33.0 75.007202 44.0 85.028099 273.0 85.279999 26.0 87.007599 59.0 89.023003 54.0 91.806297 40.0 95.012398 48.0 96.958199 26.0 99.007202 79.0 111.5839 33.0 113.023102 185.0 117.017998 50.0 147.043701 31.0 163.039398 55.0 191.016403 34.0 191.034195 999.0 191.052002 34.0 191.070007 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338084 PEPMASS=419.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 226.077 Da; putative annotation: N/A; putative formula: C12H11N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC30:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338084 SCANS=16545 59.012199 231.0 71.012199 141.0 72.991402 417.0 73.027901 170.0 80.729202 84.0 85.027901 160.0 92.926498 737.0 94.9235 485.0 99.007698 90.0 101.023003 145.0 103.002197 200.0 113.023102 601.0 130.058502 114.0 133.013306 101.0 162.837204 101.0 185.674896 95.0 193.0354 999.0 228.333099 100.0 260.912506 101.0 363.024902 111.0 383.133301 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338085 PEPMASS=252.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 58.0134 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338085 SCANS=16546 59.014801 806.0 59.022598 323.0 71.017097 796.0 73.040703 359.0 84.021301 192.0 85.0308 242.0 89.023903 297.0 102.0299 636.0 114.026199 112.0 123.046303 466.0 125.064697 117.0 150.073105 129.0 161.025497 999.0 165.092407 944.0 176.085007 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338086 PEPMASS=692.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-Benzoylsucrose (delta mass: 247.0558 Da; putative annotation: N/A; putative formula: C7H13N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338086 SCANS=16547 113.026497 111.0 137.025604 98.0 139.079895 37.0 143.031906 100.0 161.022995 186.0 161.033493 106.0 161.046799 186.0 201.126907 296.0 206.0448 165.0 219.130997 124.0 230.018295 63.0 243.026703 228.0 244.035004 65.0 245.112701 98.0 245.119202 131.0 246.124405 164.0 308.057495 110.0 323.092499 263.0 339.09201 154.0 352.061707 39.0 367.086212 919.0 368.091003 999.0 369.098907 120.0 427.123901 43.0 445.135101 485.0 446.143005 265.0 629.182007 52.0 674.265808 109.0 692.191711 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338087 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.0477 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338087 SCANS=16548 57.0336 16.0 59.012798 69.0 71.012901 43.0 75.007797 180.0 85.028603 22.0 87.007797 163.0 89.023399 75.0 99.007698 43.0 101.023201 14.0 105.018303 360.0 110.071198 28.0 111.007698 36.0 113.023399 13.0 129.018402 314.0 141.018295 14.0 147.029007 222.0 154.061401 29.0 159.0289 42.0 165.039505 16.0 177.039703 299.0 195.050293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338088 PEPMASS=343.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 193.9709 Da; putative annotation: N/A; putative formula: C5H6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338088 SCANS=16549 59.014099 290.0 59.017899 14.0 60.017399 15.0 61.018398 37.0 71.014198 156.0 73.018402 18.0 73.029701 17.0 78.986099 46.0 85.0298 17.0 87.009102 16.0 89.024803 359.0 90.027802 30.0 91.029099 58.0 101.025002 126.0 103.029297 19.0 113.025002 95.0 115.029297 18.0 119.035599 147.0 119.050903 52.0 121.029701 21.0 121.039902 28.0 131.035507 26.0 133.014999 20.0 135.066803 46.0 138.988602 28.0 143.035904 24.0 149.046402 331.0 150.049805 26.0 151.050995 55.0 161.046295 44.0 166.984497 32.0 179.056702 71.0 181.0625 21.0 192.963394 15.0 208.994705 16.0 210.973801 999.0 211.000595 13.0 236.9897 44.0 267.000488 194.0 280.979401 41.0 281.012787 15.0 282.996094 176.0 294.99411 43.0 297.120392 180.0 325.006012 384.0 325.055115 14.0 343.016693 738.0 343.060089 26.0 343.113403 73.0 343.195892 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338089 PEPMASS=549.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 382.0909 Da; putative annotation: N/A; putative formula: C18H22O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338089 SCANS=16550 71.012299 43.0 72.9916 26.0 73.027901 20.0 83.012199 332.0 85.027802 113.0 87.007103 19.0 91.017403 42.0 99.007202 76.0 108.020103 95.0 110.023399 17.0 111.007202 269.0 111.014702 16.0 115.001701 15.0 115.038498 55.0 116.016098 14.0 123.043701 349.0 123.052696 17.0 125.023102 26.0 129.017899 158.0 132.020004 21.0 134.035904 351.0 134.045807 21.0 135.044403 14.0 136.039597 19.0 137.022797 27.0 143.033707 330.0 149.059402 113.0 152.010406 171.0 154.049301 13.0 154.997604 24.0 160.002304 15.0 160.015305 229.0 167.033798 999.0 169.013 16.0 173.007996 112.0 175.039001 637.0 178.026199 103.0 187.023895 16.0 193.049606 484.0 207.028198 20.0 207.065506 21.0 223.045197 15.0 233.045502 35.0 235.061798 14.0 311.076111 46.0 337.09259 23.0 341.051086 59.0 355.066193 14.0 373.077087 57.0 381.084015 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338090 PEPMASS=247.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 35.9579 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1688_Naive_liver_P79_20200815081139:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338090 SCANS=16551 55.758301 29.0 59.008701 725.0 63.915298 23.0 71.0084 440.0 71.101303 64.0 71.270302 25.0 72.988197 39.0 73.024597 45.0 73.521896 28.0 75.482597 25.0 77.2799 29.0 78.950104 44.0 78.954803 999.0 81.875702 28.0 83.009804 28.0 85.026398 61.0 89.021599 378.0 90.301498 26.0 96.968697 265.0 101.023499 669.0 110.898102 98.0 110.9842 60.0 113.023399 46.0 113.035202 38.0 115.019997 411.0 119.033997 454.0 129.018402 32.0 149.044693 37.0 157.030701 85.0 171.005798 304.0 173.011597 30.0 187.041306 231.0 209.065994 138.0 211.081894 762.0 232.169296 27.0 247.040497 46.0 247.062805 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338091 PEPMASS=313.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 120.0207 Da; putative annotation: 3-hydroxybenzoic acid; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338091 SCANS=16552 55.017502 17.0 57.0331 14.0 59.012501 151.0 71.012398 101.0 72.991699 52.0 73.028099 89.0 75.007202 14.0 83.012398 46.0 85.028099 112.0 87.007301 14.0 89.023102 27.0 91.7995 15.0 93.033203 255.0 95.012398 26.0 96.991798 19.0 99.007301 35.0 101.023003 386.0 108.0205 19.0 113.023102 69.0 121.028297 42.0 123.0438 94.0 135.044098 19.0 136.015396 129.0 137.023102 999.0 151.038803 31.0 161.044296 14.0 167.033997 13.0 179.033997 45.0 191.034607 19.0 193.070801 153.0 197.044601 69.0 221.045105 22.0 281.06601 31.0 313.09259 523.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338092 PEPMASS=382.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 203.0804 Da; putative annotation: N-Acetyl-D-Mannosamine; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:4507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338092 SCANS=16553 59.0121 599.0 60.012798 171.0 61.986301 171.0 63.9883 171.0 68.996498 171.0 71.009499 400.0 71.818298 171.0 72.987801 171.0 88.3442 171.0 88.886597 171.0 89.024498 999.0 89.300499 171.0 99.920502 171.0 101.024902 400.0 113.022003 599.0 117.011497 171.0 117.955902 171.0 118.6744 171.0 118.919403 171.0 119.031303 599.0 122.032303 171.0 128.034805 171.0 131.029007 400.0 142.013901 200.0 143.033997 171.0 154.045593 171.0 155.029205 171.0 161.050003 200.0 169.990097 171.0 175.016205 171.0 179.055099 400.0 185.946594 171.0 217.922806 171.0 221.060501 200.0 237.1698 171.0 248.985596 200.0 278.010895 171.0 284.264709 171.0 322.251099 171.0 325.201996 200.0 325.927185 171.0 381.976013 200.0 382.371613 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338093 PEPMASS=471.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338093 SCANS=16554 57.033001 118.0 58.9105 55.0 59.012402 411.0 61.027901 48.0 71.012398 663.0 72.991501 295.0 73.027802 84.0 75.007301 681.0 78.957497 197.0 84.644096 55.0 85.028 258.0 87.007103 182.0 89.022903 325.0 94.741997 57.0 96.958702 999.0 96.968201 547.0 101.023102 268.0 105.133797 64.0 111.007301 142.0 113.023102 378.0 126.903801 324.0 129.018097 235.0 131.033798 138.0 149.044495 113.0 149.059799 111.0 167.020096 249.0 275.239899 62.0 316.829712 77.0 321.082214 112.0 325.673798 79.0 334.840088 87.0 354.889709 117.0 381.101807 96.0 393.106415 90.0 411.1138 118.0 453.826508 68.0 471.136688 921.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338094 PEPMASS=806.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 67.9924 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_15.118:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338094 SCANS=16555 140.0121 25.0 196.036301 23.0 242.218704 21.0 253.217606 14.0 254.216293 15.0 255.233093 250.0 259.244598 44.0 281.249207 29.0 302.265015 16.0 303.232605 606.0 434.281708 14.0 452.282593 68.0 724.527771 12.0 732.543884 45.0 738.503479 999.0 746.560486 30.0 746.612488 17.0 806.490112 119.0 806.533325 93.0 806.576721 28.0 806.600586 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338095 PEPMASS=309.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 143.0954 Da; putative annotation: N/A; putative formula: C7H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338095 SCANS=16556 59.0135 13.0 91.286301 10.0 92.063103 18.0 97.452301 10.0 116.017403 11.0 134.061096 26.0 138.056198 18.0 138.092804 12.0 149.048492 14.0 150.056107 161.0 151.063797 466.0 151.076202 19.0 152.071304 11.0 152.725006 10.0 166.087296 999.0 179.072403 10.0 182.083405 12.0 183.085907 31.0 184.098099 39.0 191.540207 12.0 210.113403 71.0 216.140198 53.0 226.2854 11.0 231.150803 27.0 241.145203 47.0 246.9841 18.0 259.145111 163.0 263.178711 11.0 265.084412 44.0 265.144501 35.0 265.184113 19.0 273.681 11.0 276.148102 72.0 290.973602 11.0 291.124115 23.0 291.171112 50.0 294.157288 65.0 309.069214 61.0 309.10141 41.0 309.134888 85.0 309.173798 97.0 309.582214 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338096 PEPMASS=695.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 606.3626 Da; putative annotation: N/A; putative formula: C41H51O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338096 SCANS=16557 50.4818 11.0 56.161701 10.0 58.004799 52.0 59.012501 550.0 71.012497 599.0 72.991699 32.0 85.028198 78.0 87.007301 23.0 89.023102 999.0 97.487602 11.0 101.023201 104.0 101.052902 21.0 101.059601 445.0 113.023201 210.0 119.033897 35.0 131.033905 289.0 149.044495 543.0 161.044296 12.0 253.217194 381.0 263.1138 77.0 295.225708 15.0 397.259613 12.0 442.612396 13.0 499.328094 278.0 589.351501 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338097 PEPMASS=942.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 761.4382 Da; putative annotation: N/A; putative formula: C38H67NO12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338097 SCANS=16558 68.972603 24.0 68.9757 34.0 71.012703 144.0 72.991699 20.0 73.028297 40.0 78.033798 15.0 85.028198 35.0 87.007797 27.0 88.428101 19.0 89.0233 218.0 93.511002 20.0 95.467102 17.0 101.017197 30.0 101.0233 268.0 101.248901 19.0 103.039101 99.0 113.023399 104.0 117.237701 17.0 119.033897 131.0 125.0242 22.0 126.455002 17.0 131.034195 25.0 136.220703 17.0 143.034103 117.0 145.049805 42.0 149.045197 19.0 161.044907 38.0 163.060699 259.0 169.530594 17.0 176.235992 19.0 179.055496 74.0 205.071793 99.0 243.787598 17.0 247.083099 109.0 289.0961 22.0 307.105713 40.0 364.509613 17.0 487.167297 36.0 525.903381 19.0 604.383789 28.0 734.414124 23.0 750.445312 208.0 896.502197 999.0 942.508484 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338098 PEPMASS=416.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 196.0507 Da; putative annotation: N/A; putative formula: C7H9N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338098 SCANS=16559 51.639999 30.0 56.6408 27.0 57.249901 28.0 59.012798 211.0 59.237301 29.0 71.012703 93.0 73.028198 49.0 78.917702 106.0 78.957901 83.0 80.964203 38.0 83.012703 53.0 85.028702 35.0 87.007698 39.0 89.023399 46.0 96.958603 46.0 100.039398 368.0 101.0233 110.0 108.045403 29.0 110.975098 167.0 110.982697 48.0 112.039398 287.0 113.021896 30.0 119.033501 93.0 124.039597 33.0 125.871902 42.0 126.054802 56.0 127.058403 31.0 128.034195 54.0 142.049896 61.0 154.050003 81.0 162.837494 39.0 202.071304 200.0 220.203995 56.0 220.229294 143.0 220.550095 31.0 303.134186 50.0 303.169006 38.0 338.141907 38.0 380.156586 999.0 416.122192 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338099 PEPMASS=953.588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 68.0377 Da; putative annotation: N/A; putative formula: C3H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:4121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338099 SCANS=16560 78.958199 124.0 91.021103 215.0 96.968597 51.0 118.360001 26.0 145.777405 34.0 149.008499 82.0 152.995102 344.0 165.039993 185.0 166.041199 38.0 208.982605 35.0 214.701096 74.0 214.724396 55.0 223.000702 187.0 223.028 158.0 224.028305 36.0 241.0112 958.0 259.022491 66.0 259.243195 74.0 283.263611 898.0 283.298096 59.0 290.090393 35.0 297.039612 144.0 303.199005 35.0 303.232391 999.0 315.049408 67.0 419.25589 366.0 581.309021 228.0 599.316772 80.0 601.274292 53.0 885.544189 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338100 PEPMASS=1021.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 598.145 Da; putative annotation: N/A; putative formula: C30H34N2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RM_BESC-307-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run865:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338100 SCANS=16561 71.013199 75.0 73.103302 17.0 75.018501 17.0 81.034203 46.0 83.050003 247.0 85.029297 44.0 86.4888 19.0 90.745201 16.0 93.034302 107.0 101.0243 76.0 109.029297 402.0 111.045097 494.0 112.125198 18.0 113.024399 60.0 121.029404 84.0 123.045197 517.0 127.039703 27.0 137.024399 215.0 155.034897 494.0 159.0289 19.0 161.045593 175.0 173.045593 21.0 182.7005 17.0 273.099304 26.0 285.097687 85.0 299.077515 96.0 317.087494 73.0 324.967285 21.0 405.11969 139.0 423.129913 572.0 449.109985 45.0 455.117889 40.0 455.745392 23.0 463.481415 20.0 511.998596 21.0 561.161499 999.0 699.192322 45.0 730.873718 19.0 756.982788 21.0 985.294983 66.0 991.341309 25.0 1021.275513 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338101 PEPMASS=315.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 137.0452 Da; putative annotation: N/A; putative formula: C3H3N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_L:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338101 SCANS=16562 53.927601 18.0 54.259602 18.0 56.7038 19.0 58.210899 21.0 58.4646 16.0 58.643101 20.0 74.5924 20.0 79.811798 17.0 86.019897 21.0 90.658096 19.0 91.055099 28.0 112.985497 35.0 128.0354 38.0 134.061203 127.0 142.6875 22.0 150.017395 92.0 152.033493 172.0 167.043198 171.0 178.050995 999.0 178.949005 25.0 179.055206 231.0 196.554092 21.0 219.845901 23.0 246.039001 102.0 260.386108 25.0 268.020203 26.0 271.106293 47.0 284.324402 24.0 297.087708 151.0 315.096497 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338102 PEPMASS=413.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_S:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338102 SCANS=16563 50.384899 51.0 57.974998 63.0 61.987598 123.0 63.961601 324.0 78.588303 62.0 98.599503 70.0 101.210503 69.0 112.336197 73.0 124.0075 116.0 139.993896 160.0 141.001602 634.0 163.550507 83.0 164.075302 319.0 164.799393 71.0 177.407806 80.0 198.059204 657.0 205.009995 76.0 240.989899 106.0 241.144897 101.0 251.593506 88.0 253.049301 118.0 257.084412 95.0 266.992096 79.0 268.984314 157.0 273.292511 71.0 283.111115 301.0 284.095795 803.0 288.98941 161.0 323.145111 115.0 325.160889 138.0 369.148712 999.0 395.130188 133.0 413.141815 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338103 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 284.1623 Da; putative annotation: N/A; putative formula: C15H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338103 SCANS=16564 51.933399 39.0 55.0177 51.0 59.012501 344.0 71.012497 282.0 73.028198 161.0 77.360497 42.0 83.012604 78.0 85.028297 155.0 89.023102 146.0 99.007301 49.0 101.023003 274.0 104.351799 40.0 113.022697 108.0 140.274704 46.0 144.957306 44.0 152.994598 68.0 161.044296 108.0 261.631409 43.0 299.990112 105.0 300.998505 190.0 301.166412 443.0 433.035797 62.0 433.206787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338104 PEPMASS=283.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Leu (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338104 SCANS=16565 61.9874 68.0 61.987598 145.0 61.9879 229.0 61.988098 239.0 61.9883 157.0 61.988602 77.0 80.916603 32.0 80.916901 37.0 109.0159 54.0 109.016403 89.0 109.016998 100.0 109.017502 69.0 109.018097 37.0 112.076103 35.0 112.076698 49.0 112.077202 42.0 113.034103 56.0 113.034698 133.0 113.035202 216.0 113.035797 239.0 113.0364 163.0 113.036903 85.0 126.043098 41.0 126.0438 45.0 130.084503 38.0 130.085205 140.0 130.085907 432.0 130.086594 753.0 130.087296 999.0 130.087997 799.0 130.088699 473.0 130.089401 168.0 130.090103 46.0 140.070496 49.0 140.071304 76.0 140.072098 75.0 140.072906 48.0 183.112305 32.0 183.113403 50.0 183.114594 48.0 210.074707 36.0 210.076202 60.0 210.077606 72.0 210.079102 53.0 227.099304 37.0 227.100906 105.0 227.102493 176.0 227.104095 216.0 227.105804 161.0 227.107407 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338105 PEPMASS=321.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 160.0181 Da; putative annotation: N/A; putative formula: C10N4O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338105 SCANS=16566 57.0331 272.0 59.012402 586.0 71.012398 834.0 72.991699 372.0 73.028 253.0 75.007202 237.0 78.957703 321.0 83.012299 85.0 85.028099 737.0 87.007301 572.0 89.022903 491.0 95.012299 91.0 96.958603 421.0 97.028 95.0 99.007401 191.0 99.0439 401.0 101.023102 548.0 105.017799 130.0 109.028099 100.0 111.007301 184.0 113.023102 999.0 115.002296 294.0 115.038696 119.0 117.054703 99.0 119.033798 163.0 123.043503 80.0 125.023003 105.0 129.018005 117.0 131.033997 122.0 135.028397 88.0 136.939301 79.0 143.034302 76.0 147.029099 128.0 147.043701 250.0 152.916702 99.0 161.024994 122.0 161.044403 718.0 163.060501 168.0 179.055695 130.0 189.055099 131.0 191.034698 169.0 203.055603 71.0 211.001099 78.0 216.907394 121.0 232.884293 476.0 233.045898 168.0 250.886993 87.0 254.859207 261.0 263.0784 86.0 304.905792 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338106 PEPMASS=201.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 84.0348 Da; putative annotation: N/A; putative formula: C8H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:3728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338106 SCANS=16567 58.723301 10.0 66.452301 10.0 80.648499 12.0 80.916298 10.0 81.459099 10.0 90.435898 11.0 99.925797 23.0 116.948502 66.0 117.045799 999.0 150.397293 11.0 156.368896 10.0 159.001007 11.0 186.0672 75.0 200.082993 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338107 PEPMASS=361.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.0527 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E1:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338107 SCANS=16568 50.133701 91.0 59.013199 118.0 79.043701 92.0 83.049896 999.0 97.065804 210.0 111.081596 238.0 131.071701 195.0 145.050903 273.0 145.087601 129.0 159.102905 318.0 173.082397 131.0 187.098602 156.0 224.680603 129.0 361.188293 151.0 361.226013 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338108 PEPMASS=374.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 49.1358 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_18_EMR_04_34_NG_Ascentis_neg-EMR_04_34_NG:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338108 SCANS=16569 183.012497 918.0 198.038406 32.0 242.983597 35.0 325.187408 999.0 374.111389 175.0 374.329102 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338109 PEPMASS=522.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 361.2835 Da; putative annotation: N/A; putative formula: C19H39NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098454_n:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338109 SCANS=16570 59.012199 530.0 61.957199 216.0 71.008904 230.0 71.012398 999.0 73.028 484.0 85.028198 384.0 89.022797 264.0 101.022903 918.0 104.417198 220.0 112.984596 453.0 113.023201 659.0 152.994995 588.0 157.637405 233.0 161.044693 993.0 205.736206 246.0 314.27121 607.0 470.000092 304.0 476.321594 654.0 521.849182 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338110 PEPMASS=373.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 248.029 Da; putative annotation: N/A; putative formula: C8H12N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338110 SCANS=16571 57.0345 222.0 65.7118 60.0 69.034599 162.0 74.299103 65.0 78.959198 104.0 80.725998 63.0 81.034698 109.0 83.013901 155.0 87.762901 64.0 88.983398 63.0 89.071899 76.0 91.460403 72.0 97.029297 103.0 109.029503 390.0 111.044998 144.0 113.864197 77.0 123.008698 120.0 124.016701 194.0 125.024597 999.0 132.7789 74.0 137.024506 573.0 139.040207 337.0 157.347702 82.0 165.019897 222.0 167.035294 201.0 179.035797 200.0 272.9245 84.0 305.067291 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338111 PEPMASS=335.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Polyporic acid (delta mass: 43.9906 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:45_b3t4_wt:scan:3569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338111 SCANS=16572 56.346298 32.0 62.634399 37.0 79.467796 39.0 97.0653 65.0 114.347 30.0 117.033997 45.0 133.028702 293.0 135.743393 34.0 145.029007 63.0 168.126099 35.0 178.1241 139.0 202.026993 86.0 219.081696 58.0 235.076706 256.0 245.062103 111.0 246.070206 35.0 247.076706 423.0 263.071686 849.0 289.053406 54.0 291.066895 999.0 291.210297 94.0 302.662415 48.0 317.046387 66.0 335.056488 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338112 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:six_mix_5:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338112 SCANS=16573 57.033699 240.0 58.377102 230.0 59.013 780.0 59.736401 197.0 61.1605 303.0 61.987801 290.0 85.029099 352.0 96.216698 245.0 96.420998 303.0 111.045097 467.0 113.060898 359.0 119.898399 241.0 131.071503 424.0 145.865402 357.0 191.092407 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338113 PEPMASS=703.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 37.9718 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_85:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338113 SCANS=16574 161.043503 590.0 179.054199 547.0 222.070297 433.0 283.088715 570.0 341.104492 791.0 341.113312 846.0 383.114594 330.0 383.114594 358.0 383.114594 437.0 383.117706 472.0 383.120789 480.0 383.120789 547.0 383.285706 342.0 385.544098 295.0 425.126099 378.0 425.135895 523.0 425.135895 598.0 425.135895 787.0 426.129089 574.0 426.13559 566.0 443.140289 480.0 443.147003 645.0 503.15329 641.0 509.144012 362.0 509.477386 264.0 545.157227 700.0 545.168274 338.0 545.168274 409.0 545.168274 586.0 545.168274 771.0 545.171997 279.0 545.171997 307.0 545.171997 999.0 545.17572 429.0 545.17572 590.0 546.174072 673.0 546.177795 346.0 546.304077 362.0 546.333801 378.0 547.169617 606.0 547.177124 492.0 547.184509 444.0 547.671509 311.0 551.291382 279.0 587.172607 696.0 587.176514 743.0 665.214294 385.0 666.210388 354.0 703.199219 393.0 703.270813 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338114 PEPMASS=416.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 126.0079 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338114 SCANS=16575 96.961197 13.0 101.023903 28.0 126.056198 22.0 127.631302 20.0 128.035599 853.0 154.052704 23.0 168.067001 20.0 170.045898 67.0 192.067902 20.0 199.424698 18.0 200.056503 663.0 212.055298 34.0 214.070999 18.0 230.066696 54.0 236.065903 13.0 254.070099 29.0 272.080994 50.0 283.115509 11.0 289.157806 24.0 290.088501 999.0 318.089691 11.0 318.135101 24.0 370.143799 15.0 416.106293 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338115 PEPMASS=524.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 345.1217 Da; putative annotation: N/A; putative formula: C10H25N3O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C1:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338115 SCANS=16576 57.257599 156.0 59.013199 547.0 60.066101 157.0 67.386902 161.0 71.013298 266.0 74.782799 182.0 75.802498 194.0 82.541702 181.0 89.024399 999.0 89.029099 204.0 94.076599 183.0 101.024399 272.0 119.036003 277.0 129.241592 216.0 170.001999 214.0 171.747604 213.0 179.056198 320.0 240.672501 216.0 271.099396 423.0 308.559814 205.0 494.504211 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338116 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxyphenyl 6-O-pentopyranosylhexopyranoside (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G10:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338116 SCANS=16577 54.001999 91.0 54.5023 94.0 57.018799 76.0 59.013401 425.0 69.597397 84.0 70.7575 88.0 70.975998 81.0 71.013603 507.0 81.034302 115.0 85.088898 105.0 87.268501 91.0 89.0243 999.0 90.819801 116.0 99.009003 155.0 101.024696 142.0 113.025101 159.0 125.024498 497.0 131.034897 123.0 168.043106 148.0 191.057495 142.0 233.067505 325.0 293.089203 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338117 PEPMASS=165.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANINE (delta mass: 15.0604 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338117 SCANS=16578 74.990402 52.0 79.960503 81.0 107.039497 125.0 108.032898 47.0 109.039497 142.0 121.041801 150.0 121.063103 67.0 122.0494 823.0 122.0625 218.0 123.056503 303.0 135.056305 70.0 137.037903 106.0 149.009293 111.0 150.042694 999.0 165.019302 156.0 165.069305 736.0 165.101807 273.0 165.115204 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338118 PEPMASS=180.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 12.0363 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338118 SCANS=16579 66.033897 63.0 108.044403 404.0 108.061897 242.0 123.032898 732.0 134.063705 450.0 137.049103 273.0 138.055801 730.0 150.055099 999.0 162.055405 148.0 180.0672 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338119 PEPMASS=319.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC07_MSMS_200_400:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338119 SCANS=16580 50.0186 36.0 52.305801 38.0 58.029499 103.0 70.722702 39.0 71.695396 47.0 74.024498 103.0 76.970001 108.0 78.697601 40.0 82.0298 59.0 82.663597 46.0 84.045403 182.0 94.980698 45.0 96.047203 44.0 109.040703 210.0 113.468102 47.0 127.051102 408.0 128.035294 87.0 145.061996 999.0 148.696503 44.0 154.947098 95.0 232.019806 47.0 252.463394 46.0 262.542297 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338120 PEPMASS=222.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 43.0034 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14260:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338120 SCANS=16581 17.4541 76.0 34.969002 199.0 41.3088 87.0 41.998901 974.0 42.0509 53.0 43.002102 128.0 44.995899 45.0 59.013802 999.0 59.024899 110.0 71.013802 306.0 78.9869 53.0 79.9571 136.0 80.758301 51.0 80.965401 218.0 89.0243 464.0 89.185303 43.0 89.4328 48.0 90.027199 76.0 93.002602 76.0 97.021797 91.0 111.010498 79.0 113.023903 215.0 118.981102 74.0 119.0354 271.0 119.167999 42.0 124.008301 127.0 141.758301 66.0 145.997696 62.0 151.088303 49.0 153.025894 90.0 155.988495 93.0 161.044495 128.0 161.122406 57.0 162.586502 43.0 164.002106 71.0 164.024399 63.0 165.016098 80.0 169.017105 79.0 176.056503 74.0 179.055298 63.0 181.071396 439.0 185.032501 54.0 189.011093 91.0 190.049393 66.0 195.059799 80.0 204.053101 46.0 220.997101 48.0 221.060501 300.0 221.322403 46.0 222.062302 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338121 PEPMASS=443.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 290.0998 Da; putative annotation: N/A; putative formula: C12H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-3-444-3a-R_IR02_rerun_201:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338121 SCANS=16582 50.9011 37.0 58.5909 38.0 83.012299 56.0 88.586304 40.0 92.1791 40.0 94.528198 41.0 113.119797 51.0 125.022903 311.0 151.001999 83.0 153.018204 999.0 158.241104 45.0 268.0672 47.0 358.303406 52.0 399.132294 147.0 443.120087 587.0 443.226715 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338122 PEPMASS=831.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 490.2116 Da; putative annotation: N/A; putative formula: C29H26N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338122 SCANS=16583 71.014 116.0 81.671303 61.0 100.093803 42.0 101.025101 36.0 101.057404 153.0 113.021599 86.0 115.072197 55.0 119.033798 168.0 125.018898 48.0 131.035202 139.0 143.037598 122.0 143.076996 47.0 144.080994 55.0 149.042999 83.0 160.845398 30.0 161.044403 388.0 179.055099 783.0 185.370193 48.0 199.154999 66.0 214.161697 54.0 215.153397 55.0 219.047699 49.0 221.066193 320.0 233.069 40.0 242.362595 28.0 263.114014 70.0 265.090088 44.0 281.084595 45.0 305.112305 29.0 323.098389 198.0 341.107391 350.0 365.108795 150.0 383.114807 999.0 384.128113 107.0 389.148895 42.0 393.199799 34.0 414.556305 29.0 425.159302 206.0 427.141998 64.0 428.157501 59.0 443.145905 53.0 467.176208 361.0 468.173492 48.0 486.147308 29.0 503.153687 36.0 527.208618 87.0 587.213623 25.0 587.249573 36.0 605.114075 29.0 785.303528 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338123 PEPMASS=327.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 98.1157 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338123 SCANS=16584 78.959396 144.0 79.956001 73.0 82.0289 41.0 84.044403 37.0 96.959999 999.0 99.019402 61.0 102.055199 128.0 109.040604 175.0 113.070602 32.0 114.050697 43.0 115.089104 158.0 127.052002 422.0 127.087097 69.0 128.034698 304.0 136.039993 24.0 138.9814 36.0 143.058701 24.0 146.042694 61.0 149.558197 50.0 152.072006 231.0 153.067093 113.0 169.096298 40.0 171.077606 53.0 181.059006 41.0 195.110397 28.0 196.063004 14.0 197.056396 14.0 198.581802 71.0 204.109299 58.0 211.000198 177.0 212.145798 74.0 219.105103 45.0 224.150299 137.0 226.097107 76.0 229.007202 230.0 229.079895 31.0 248.095093 80.0 254.095398 129.0 256.128387 32.0 263.09671 403.0 279.145294 85.0 299.108185 35.0 324.158691 73.0 327.1297 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338124 PEPMASS=515.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 366.168 Da; putative annotation: N/A; putative formula: C19H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A9:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338124 SCANS=16585 59.013199 297.0 61.987701 72.0 64.267998 63.0 71.013397 396.0 72.814102 61.0 72.991898 73.0 73.0289 156.0 85.029503 191.0 89.0242 247.0 99.0084 80.0 101.024696 413.0 109.169098 80.0 113.024498 172.0 115.076698 214.0 125.060997 86.0 125.098198 95.0 171.103104 298.0 199.097107 84.0 202.2556 89.0 221.118805 999.0 383.173187 309.0 486.65271 85.0 515.214478 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338125 PEPMASS=535.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 161.9869 Da; putative annotation: N/A; putative formula: C8H3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_24HRS_B_LIPID_163_NEG_19Apr16_Legolas_HSS-T3_A925:scan:4535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338125 SCANS=16586 163.121704 17.0 237.233505 34.0 239.124695 50.0 281.110413 69.0 282.118896 64.0 283.132812 90.0 284.069 26.0 300.076904 11.0 339.180389 62.0 340.08371 25.0 341.069092 89.0 355.052185 274.0 356.148102 186.0 357.082886 443.0 358.076508 61.0 359.156311 18.0 365.418396 12.0 371.235901 352.0 372.1427 261.0 373.169312 999.0 374.199493 46.0 375.263794 19.0 395.469299 19.0 427.205688 14.0 428.297394 10.0 429.264313 94.0 430.513 11.0 434.536804 14.0 445.278992 106.0 446.299103 124.0 447.163788 493.0 448.196686 56.0 453.270996 32.0 467.035889 11.0 474.558289 15.0 479.519897 13.0 491.551086 34.0 504.299591 15.0 505.583801 12.0 509.290985 11.0 512.539185 21.0 516.687012 25.0 517.572327 36.0 535.212524 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338126 PEPMASS=321.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acadesine - 40.0 eV (delta mass: 63.9722 Da; putative annotation: N/A; putative formula: HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338126 SCANS=16587 110.037399 45.0 125.0476 999.0 126.031601 12.0 153.041306 115.0 257.089813 231.0 285.084686 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338127 PEPMASS=813.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 634.4094 Da; putative annotation: N/A; putative formula: C37H54N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338127 SCANS=16588 59.012901 926.0 71.013 922.0 82.5242 228.0 85.028702 323.0 89.023697 748.0 101.023598 999.0 113.023399 559.0 161.045395 254.0 189.2892 230.0 222.6474 435.0 281.214203 291.0 320.208588 247.0 694.782288 267.0 767.45697 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338128 PEPMASS=211.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 44.072 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_3-neg:scan:17949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338128 SCANS=16589 65.195396 12.0 92.196899 15.0 98.063499 45.0 112.983398 11.0 139.167603 17.0 146.095901 36.0 148.054398 146.0 151.185699 10.0 151.9561 15.0 154.028107 89.0 167.070496 999.0 167.965393 40.0 183.111603 17.0 193.014404 31.0 202.516205 11.0 211.027802 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338129 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 17.9664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338129 SCANS=16590 59.012299 235.0 71.012299 264.0 73.027802 160.0 75.007103 207.0 78.957397 270.0 83.012497 111.0 85.028 202.0 87.007103 222.0 89.022797 280.0 95.0121 77.0 96.958603 999.0 96.967903 92.0 97.027802 175.0 99.007202 314.0 101.023102 334.0 111.043701 96.0 113.023003 497.0 115.038597 110.0 117.017799 123.0 119.033401 136.0 125.023201 165.0 129.0177 81.0 131.033493 112.0 136.938995 127.0 139.000504 79.0 141.018097 313.0 143.0336 244.0 143.044205 139.0 149.4487 76.0 159.028595 284.0 161.044403 260.0 163.060501 111.0 176.898697 76.0 177.039307 122.0 178.896698 186.0 179.054901 159.0 216.908005 100.0 222.895096 83.0 238.8759 468.0 238.902206 140.0 245.066193 692.0 256.899292 124.0 260.876495 208.0 294.208191 88.0 300.992798 198.0 323.098206 364.0 334.394104 88.0 340.833313 142.0 358.835999 192.0 359.075104 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338130 PEPMASS=467.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 238.024 Da; putative annotation: N/A; putative formula: C18H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC_einspuel_1:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338130 SCANS=16591 62.9636 12.0 74.025002 13.0 78.958801 494.0 96.011101 30.0 96.9701 77.0 111.019997 771.0 145.057007 19.0 146.044693 38.0 158.9254 255.0 174.979004 82.0 192.989197 227.0 211.001404 999.0 224.108093 70.0 262.017395 50.0 272.958191 90.0 290.968414 146.0 305.020294 285.0 322.028015 28.0 322.046906 112.0 323.018311 84.0 323.031891 126.0 411.014709 158.0 419.058685 159.0 449.167908 33.0 467.038086 202.0 467.194702 218.0 467.218201 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338131 PEPMASS=587.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 408.1633 Da; putative annotation: N/A; putative formula: C22H26N4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338131 SCANS=16592 50.9487 191.0 59.012699 591.0 62.458801 199.0 63.181198 166.0 71.012703 999.0 73.028397 276.0 76.485802 177.0 85.028397 303.0 89.023201 247.0 101.023499 436.0 105.776299 194.0 113.023201 516.0 152.000702 224.0 152.667694 184.0 161.0448 552.0 186.251297 208.0 190.091293 274.0 224.212494 375.0 224.234695 329.0 276.30011 176.0 303.632111 184.0 312.297211 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338132 PEPMASS=328.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 153.0686 Da; putative annotation: N/A; putative formula: C10H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_08:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338132 SCANS=16593 50.088501 57.0 50.0909 137.0 57.035198 71.0 58.4007 44.0 59.013699 369.0 60.017399 72.0 60.764801 39.0 61.017899 92.0 71.0112 98.0 71.0159 119.0 72.994698 52.0 75.010002 139.0 85.029198 497.0 86.031403 184.0 87.007401 98.0 87.0326 112.0 89.010902 60.0 95.010399 86.0 95.016998 97.0 97.020599 45.0 99.003403 84.0 99.011497 119.0 101.015198 63.0 104.419701 49.0 107.038498 51.0 113.0242 280.0 114.027702 145.0 115.028297 129.0 117.0186 57.0 148.873596 43.0 150.044998 214.0 150.060303 999.0 151.0634 379.0 151.492401 44.0 152.065399 459.0 163.178604 47.0 308.949097 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338133 PEPMASS=443.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 182.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S070:scan:7923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338133 SCANS=16594 109.027397 66.0 109.063698 32.0 119.048103 28.0 121.028099 28.0 122.0383 28.0 135.043701 88.0 137.060196 220.0 137.075607 15.0 166.016205 33.0 181.029404 56.0 181.050903 396.0 182.039307 14.0 182.052399 57.0 218.101898 270.0 219.001907 20.0 219.104797 15.0 220.975006 23.0 247.0672 11.0 260.189697 46.0 261.007202 999.0 262.009796 193.0 263.003113 74.0 263.018097 16.0 264.003113 28.0 275.10379 11.0 437.150391 53.0 437.206604 127.0 438.164001 14.0 439.103394 21.0 439.138306 106.0 440.120911 36.0 441.1203 29.0 441.164886 118.0 443.049011 488.0 443.114014 51.0 443.181885 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338134 PEPMASS=509.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 243.0847 Da; putative annotation: N/A; putative formula: C11H18NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338134 SCANS=16595 68.6959 13.0 69.464897 12.0 82.0942 13.0 86.357903 12.0 92.501801 12.0 116.694801 15.0 122.2603 13.0 150.042099 270.0 161.922699 14.0 168.317703 14.0 171.110901 14.0 176.057404 31.0 176.551102 13.0 225.975403 13.0 263.395203 13.0 266.089294 999.0 306.081299 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338135 PEPMASS=687.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 492.1405 Da; putative annotation: N/A; putative formula: C32H28O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096978_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338135 SCANS=16596 54.284401 229.0 59.012299 999.0 65.639999 255.0 71.012199 344.0 85.028503 269.0 85.929604 239.0 89.022598 804.0 153.054306 510.0 175.095993 484.0 177.041107 310.0 259.062592 528.0 313.325287 300.0 389.855988 326.0 521.983215 310.0 551.21582 822.0 573.197876 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338136 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 90.0321 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338136 SCANS=16597 54.7995 111.0 57.033501 121.0 59.012501 806.0 71.012398 701.0 72.947403 123.0 72.991898 221.0 75.007202 314.0 76.968201 117.0 85.028 990.0 87.007202 196.0 89.023003 303.0 95.011902 159.0 99.007301 537.0 100.147301 127.0 113.023102 999.0 117.017899 192.0 132.709503 138.0 139.0392 221.0 165.054199 160.0 175.882294 132.0 183.028595 184.0 183.065201 448.0 215.037704 117.0 279.086914 466.0 327.905487 140.0 359.096008 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338137 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338137 SCANS=16598 56.373699 49.0 59.0126 999.0 71.012497 576.0 73.028297 109.0 73.2117 49.0 74.080597 44.0 83.012703 94.0 85.028297 173.0 87.0075 67.0 89.023003 377.0 99.007599 70.0 101.023003 427.0 113.023003 175.0 119.033401 186.0 120.024002 53.0 143.033096 63.0 166.689499 43.0 210.084305 56.0 235.082306 114.0 279.072601 684.0 279.230896 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338138 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 164.0834 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338138 SCANS=16599 72.9916 55.0 79.017502 205.0 81.032997 41.0 83.048698 31.0 87.043701 33.0 87.1455 45.0 88.706596 32.0 91.800903 111.0 95.048798 54.0 107.049004 42.0 109.027702 31.0 109.063797 34.0 111.0439 47.0 123.007301 36.0 123.043602 47.0 123.080101 85.0 124.015198 57.0 125.023003 88.0 135.043793 79.0 139.002701 33.0 139.038895 90.0 147.258194 32.0 148.740295 31.0 149.059296 44.0 149.096298 65.0 151.002701 102.0 151.038895 36.0 151.075302 999.0 153.054001 57.0 161.023407 209.0 164.083801 68.0 165.078094 57.0 165.091003 592.0 166.061295 41.0 167.071396 39.0 172.109497 33.0 179.033096 38.0 181.8172 36.0 193.050797 38.0 194.0578 193.0 195.065308 322.0 197.044205 67.0 198.052597 210.0 226.047104 79.0 254.986099 60.0 278.987701 46.0 298.993805 39.0 315.161407 31.0 359.150696 116.0 359.189789 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338139 PEPMASS=418.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Trp (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_180NEG:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338139 SCANS=16600 51.145 28.0 54.183399 25.0 54.314201 26.0 74.621696 27.0 84.092903 26.0 85.041397 62.0 97.000603 23.0 105.936798 26.0 112.167198 23.0 116.051399 41.0 132.034897 26.0 133.880798 26.0 145.748398 27.0 148.997604 26.0 153.552505 29.0 175.089096 56.0 177.104797 26.0 203.084793 100.0 214.1008 44.0 221.095596 293.0 243.659103 26.0 264.9245 35.0 306.165192 47.0 350.154785 999.0 372.136505 151.0 418.143402 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338140 PEPMASS=381.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxycamptothecin CollisionEnergy:102040 (delta mass: 18.0565 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338140 SCANS=16601 181.087708 12.0 199.087799 13.0 217.081696 15.0 219.027695 12.0 223.197495 11.0 231.103104 32.0 233.145401 14.0 243.108902 20.0 247.231598 16.0 249.194305 49.0 257.001801 11.0 261.241791 24.0 263.132507 17.0 275.188385 99.0 277.141602 19.0 278.885498 13.0 289.237 11.0 291.268005 33.0 293.117706 194.0 301.200592 22.0 305.214294 55.0 307.172607 17.0 309.154785 29.0 317.120209 10.0 319.167389 188.0 321.173096 15.0 335.079498 24.0 336.166199 12.0 337.146088 999.0 345.30661 12.0 349.025909 93.0 363.10611 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338141 PEPMASS=577.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 404.2324 Da; putative annotation: N/A; putative formula: C23H28N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:25:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338141 SCANS=16602 51.1418 115.0 52.113201 120.0 54.249298 110.0 65.930397 116.0 88.283203 118.0 89.168602 125.0 108.457497 121.0 109.588699 130.0 116.071098 158.0 130.086594 485.0 173.071793 999.0 178.961502 115.0 192.909302 125.0 323.093109 117.0 547.297424 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338142 PEPMASS=679.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.2627 Da; putative annotation: (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C25H42O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_RA3_01_8465:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338142 SCANS=16603 71.015297 95.0 82.420097 21.0 85.031403 62.0 90.0242 15.0 95.0159 32.0 99.0084 70.0 101.023499 170.0 113.023903 206.0 119.035698 160.0 131.035202 181.0 139.0056 58.0 143.0345 33.0 157.016907 47.0 159.027695 28.0 161.043503 695.0 165.054306 15.0 177.580795 14.0 179.056503 142.0 180.070099 24.0 203.490097 22.0 205.033005 36.0 221.067505 382.0 222.072006 15.0 263.070892 72.0 269.046509 53.0 292.861389 15.0 305.8638 34.0 341.100098 19.0 361.7211 19.0 514.658997 16.0 517.344604 14.0 537.675781 22.0 552.278381 134.0 552.771484 26.0 552.80957 26.0 569.587585 14.0 598.830505 22.0 632.312073 14.0 632.558899 14.0 633.234619 68.0 633.296875 999.0 633.799683 407.0 634.287598 38.0 634.777283 19.0 636.819397 26.0 656.299622 102.0 656.799805 36.0 660.273193 42.0 661.087585 15.0 674.444824 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338143 PEPMASS=315.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 87.0137 Da; putative annotation: N/A; putative formula: C3H5NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_56:scan:27394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338143 SCANS=16604 184.018707 999.0 184.4198 275.0 199.028198 35.0 212.958405 73.0 227.055695 101.0 227.058105 104.0 228.035904 351.0 229.039902 483.0 229.612503 76.0 271.051208 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338144 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D21_NEG:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338144 SCANS=16605 52.881802 27.0 56.2491 25.0 56.4445 28.0 59.857101 25.0 63.003101 25.0 71.013496 677.0 73.0289 30.0 76.094398 25.0 80.170502 30.0 83.013298 27.0 85.0289 112.0 87.008202 61.0 88.159203 29.0 89.024101 999.0 93.613297 25.0 95.013199 100.0 95.751701 23.0 101.024002 606.0 113.024002 535.0 119.0345 415.0 125.023804 39.0 131.034195 91.0 143.034607 185.0 148.779602 28.0 149.044601 76.0 161.045303 155.0 173.162994 25.0 173.473007 35.0 178.073898 29.0 178.343201 26.0 179.055496 388.0 180.065598 64.0 181.069199 50.0 187.648193 32.0 209.710693 28.0 240.5466 34.0 315.134308 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338145 PEPMASS=279.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 64.0491 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338145 SCANS=16606 51.185001 49.0 52.513699 54.0 52.930199 47.0 54.007999 45.0 55.8256 51.0 58.028301 44.0 59.0126 50.0 68.566597 45.0 83.467796 57.0 95.255898 48.0 96.044296 59.0 109.064598 61.0 110.023499 115.0 112.039001 137.0 124.0392 84.0 126.903702 88.0 138.054703 88.0 147.080597 55.0 149.096207 78.0 173.0961 78.0 174.091293 75.0 190.020996 47.0 190.0858 55.0 190.222504 46.0 191.071304 44.0 191.081802 99.0 191.107605 74.0 191.117905 68.0 192.102203 194.0 197.906693 58.0 203.905807 47.0 207.100098 49.0 215.036194 318.0 215.049301 999.0 217.086502 89.0 217.097504 133.0 220.728302 50.0 224.4814 49.0 235.060394 64.0 235.072998 52.0 235.097397 87.0 235.108307 421.0 235.145294 77.0 236.092194 72.0 246.065201 47.0 261.087891 68.0 279.050293 79.0 279.086212 166.0 279.100189 649.0 279.13501 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338146 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3_HydroxyPhenyl_AceticAcid (delta mass: 86.0001 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338146 SCANS=16607 61.455101 83.0 63.227798 97.0 65.001701 87.0 68.996498 74.0 70.369904 278.0 80.963799 278.0 91.0177 165.0 93.033302 491.0 96.780197 113.0 105.033501 91.0 108.0205 118.0 109.028099 97.0 121.027496 104.0 123.043602 99.0 133.028107 439.0 136.039093 153.0 137.042999 188.0 144.924301 82.0 149.059402 146.0 161.023697 98.0 163.039093 178.0 193.049805 917.0 201.927307 84.0 207.062805 139.0 219.490601 85.0 237.040604 999.0 237.077606 289.0 237.1138 331.0 237.148895 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338147 PEPMASS=442.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 293.1552 Da; putative annotation: N/A; putative formula: C16H24NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338147 SCANS=16608 57.033798 15.0 59.013199 246.0 59.014599 13.0 71.013298 303.0 72.016701 17.0 73.0289 169.0 74.032303 12.0 83.013397 56.0 84.016701 11.0 85.029099 202.0 86.032402 14.0 87.008301 23.0 89.024101 76.0 91.913101 14.0 95.013603 24.0 95.049797 12.0 97.029297 18.0 99.008499 85.0 101.0242 623.0 102.027603 57.0 111.009003 12.0 113.024399 227.0 114.027603 22.0 125.0242 16.0 131.034897 999.0 132.038193 104.0 133.039307 16.0 143.034897 31.0 159.0298 58.0 161.045395 294.0 162.048798 56.0 169.014404 16.0 175.112701 23.0 263.149689 989.0 264.153107 306.0 265.154297 54.0 395.191895 80.0 396.196198 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338148 PEPMASS=274.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutamine (delta mass: 129.0669 Da; putative annotation: N/A; putative formula: C3H7N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338148 SCANS=16609 41.999401 52.0 58.031101 19.0 74.025101 35.0 82.028603 63.0 84.046303 37.0 94.0299 11.0 97.042099 14.0 99.057602 15.0 101.071999 75.0 109.041298 173.0 123.061996 31.0 125.076797 37.0 127.052498 419.0 128.036499 787.0 135.057098 21.0 144.634201 18.0 145.062607 999.0 147.656296 18.0 166.099503 19.0 167.081802 14.0 168.113907 60.0 169.100906 24.0 176.086105 19.0 194.094498 228.0 212.104004 61.0 238.087204 221.0 256.096405 116.0 274.1008 12.0 274.117889 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338149 PEPMASS=830.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 67.9937 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_12.74:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338149 SCANS=16610 140.009995 16.0 196.036606 18.0 229.198593 14.0 255.233704 243.0 283.242798 135.0 327.233185 309.0 434.265594 19.0 452.280212 61.0 756.541687 78.0 762.508118 999.0 794.571228 12.0 830.494385 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338150 PEPMASS=418.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 198.0284 Da; putative annotation: N/A; putative formula: C8H10N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:4171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338150 SCANS=16611 59.012299 381.0 71.012199 109.0 71.586502 41.0 73.027901 193.0 73.263702 52.0 82.005997 51.0 83.012604 68.0 89.023003 176.0 97.027802 178.0 100.038803 397.0 101.022903 834.0 102.461304 41.0 119.033096 325.0 123.124603 37.0 124.956802 48.0 143.0336 46.0 160.060394 186.0 161.0439 477.0 202.070099 328.0 220.080704 181.0 262.092194 999.0 304.10199 308.0 418.111115 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338151 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 116.063 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338151 SCANS=16612 57.033699 210.0 59.012901 433.0 69.033699 204.0 71.012802 304.0 72.991997 650.0 73.028397 999.0 75.007698 435.0 83.012802 231.0 83.049103 225.0 85.028297 310.0 87.007797 484.0 95.0494 265.0 97.028297 439.0 99.007896 455.0 99.043999 390.0 101.023804 273.0 111.0075 308.0 111.043999 406.0 113.023399 348.0 113.059998 212.0 115.039299 276.0 123.0439 181.0 125.023399 318.0 125.059898 260.0 127.038902 195.0 133.065002 299.0 135.044403 199.0 137.059998 327.0 139.039307 199.0 141.054703 239.0 151.038895 211.0 151.074997 245.0 153.055801 204.0 160.841202 252.0 161.060394 191.0 165.055801 203.0 173.060699 184.0 188.745499 191.0 193.048996 207.0 193.085403 210.0 207.065796 210.0 219.028595 639.0 219.055405 598.0 219.100601 213.0 229.124496 181.0 237.076599 210.0 277.104095 236.0 303.158905 409.0 381.155304 205.0 457.168396 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338152 PEPMASS=582.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 433.2426 Da; putative annotation: N/A; putative formula: C19H35N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338152 SCANS=16613 51.666698 71.0 59.012798 455.0 64.148903 64.0 66.588303 59.0 71.012703 235.0 89.0233 509.0 101.023399 177.0 113.023201 177.0 128.034195 919.0 130.085907 95.0 131.033798 178.0 149.0448 286.0 166.086105 76.0 222.525604 75.0 227.102402 79.0 239.066696 152.0 258.181793 567.0 330.203186 999.0 342.202606 105.0 402.226288 468.0 420.232788 275.0 467.144409 151.0 492.255188 160.0 582.247925 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338153 PEPMASS=378.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 119.9591 Da; putative annotation: N/A; putative formula: C6HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:pos_pooled_QC4_20200814193143:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338153 SCANS=16614 54.968601 60.0 59.458099 54.0 59.655998 65.0 64.357903 62.0 65.017197 57.0 70.393898 98.0 70.397499 138.0 78.954803 800.0 91.984802 55.0 96.538696 90.0 96.968697 999.0 132.9711 62.0 138.979904 71.0 198.917694 86.0 198.999802 76.0 238.625107 56.0 259.022705 378.0 378.979187 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338154 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 97.0168 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338154 SCANS=16615 51.391499 179.0 59.0126 999.0 60.060902 201.0 71.012398 402.0 72.073898 191.0 82.202202 173.0 85.028297 187.0 87.007698 285.0 89.023003 347.0 90.323898 201.0 114.018204 241.0 114.090401 208.0 115.038597 284.0 119.033401 231.0 122.371803 185.0 122.908798 203.0 136.677795 188.0 180.065506 430.0 186.076904 268.0 195.336105 186.0 288.303314 224.0 317.249115 209.0 331.248413 196.0 438.126709 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338155 PEPMASS=286.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Asn (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338155 SCANS=16616 58.028801 53.0 58.029099 128.0 58.029301 210.0 58.029499 245.0 58.029701 175.0 58.0299 95.0 70.028999 144.0 70.029297 284.0 70.029503 426.0 70.0298 400.0 70.030098 250.0 70.030403 110.0 71.024597 92.0 71.024803 125.0 71.025101 101.0 71.025398 59.0 73.039597 120.0 73.039902 390.0 73.040199 714.0 73.040497 999.0 73.040802 850.0 73.0411 510.0 73.041397 196.0 96.007698 56.0 96.008202 185.0 96.008598 341.0 96.009102 485.0 96.009499 427.0 96.010002 262.0 96.010399 111.0 103.050598 73.0 103.051003 115.0 103.051498 115.0 103.052002 73.0 114.018303 79.0 114.018898 150.0 114.019501 217.0 114.020103 195.0 114.020699 120.0 188.066803 53.0 188.067993 70.0 188.069199 52.0 200.066406 53.0 200.067703 78.0 200.069107 69.0 218.075806 108.0 218.077301 186.0 218.078796 238.0 218.080307 181.0 218.081894 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338156 PEPMASS=223.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Gulono-1,4-lactone (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT3_NEG:scan:4167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338156 SCANS=16617 59.0135 99.0 71.013603 146.0 73.850197 79.0 78.8946 87.0 89.024498 139.0 99.008797 390.0 105.860497 90.0 129.019394 931.0 141.020294 96.0 150.497498 81.0 159.029907 156.0 177.040497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338157 PEPMASS=515.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:9401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338157 SCANS=16618 151.003494 106.0 163.003494 11.0 178.998398 94.0 255.029907 53.0 271.024597 61.0 272.029297 13.0 283.024414 12.0 300.027496 980.0 301.034912 999.0 302.038788 188.0 447.092896 686.0 448.096405 213.0 449.097412 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338158 PEPMASS=494.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Trp (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338158 SCANS=16619 59.012501 22.0 61.9869 35.0 71.012398 32.0 72.007698 19.0 73.028198 19.0 74.0233 105.0 82.028397 32.0 85.039597 20.0 88.039001 88.0 91.798897 27.0 101.070801 85.0 108.044197 19.0 109.039497 36.0 112.0392 43.0 113.070702 50.0 116.049202 194.0 119.049202 32.0 124.039001 23.0 126.055 36.0 127.050003 297.0 128.033905 284.0 130.086594 26.0 138.054703 21.0 139.050201 24.0 141.065704 263.0 141.102097 47.0 142.064896 68.0 153.066101 30.0 157.076294 20.0 159.078796 20.0 159.091507 77.0 161.024002 35.0 170.044907 25.0 171.076599 21.0 182.044998 22.0 185.055893 279.0 185.091904 152.0 186.056 40.0 200.055695 79.0 203.081802 999.0 244.145294 28.0 270.124512 129.0 288.13681 28.0 300.136597 26.0 314.114288 436.0 317.151001 19.0 332.125488 156.0 332.161987 44.0 386.136688 44.0 404.143707 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338159 PEPMASS=232.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 97.9556 Da; putative annotation: N/A; putative formula: C3H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D57_NEG:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338159 SCANS=16620 51.672199 108.0 59.389198 84.0 59.403099 86.0 59.5835 83.0 60.453098 83.0 75.008102 330.0 91.280098 91.0 135.029404 820.0 146.509003 93.0 148.766907 101.0 148.773895 123.0 148.782593 125.0 148.798996 205.0 148.807404 90.0 148.815308 97.0 154.946793 186.0 167.5233 91.0 173.611298 89.0 188.9841 196.0 232.975006 123.0 233.154099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338160 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 550.1745 Da; putative annotation: N/A; putative formula: C19H34O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_17_T10_NEG:scan:5847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338160 SCANS=16621 59.012901 92.0 59.013302 105.0 71.011703 116.0 71.012299 404.0 71.012901 731.0 71.013397 999.0 71.014 817.0 71.014603 481.0 71.015099 170.0 73.028099 92.0 73.028702 187.0 73.029297 202.0 73.0299 103.0 85.028397 124.0 85.029198 199.0 85.0299 191.0 85.030701 87.0 89.023102 135.0 89.023903 214.0 89.024696 209.0 89.025497 125.0 97.028603 146.0 97.029503 213.0 97.030403 186.0 97.031303 107.0 101.021698 117.0 101.022697 323.0 101.023697 545.0 101.024597 624.0 101.025597 428.0 101.026497 218.0 113.022903 151.0 113.024002 223.0 113.025101 204.0 113.026299 94.0 119.033302 87.0 119.0345 112.0 119.035698 105.0 161.039703 95.0 161.041702 315.0 161.043594 545.0 161.045593 694.0 161.047501 521.0 161.049393 295.0 161.051407 91.0 179.051804 115.0 179.054092 212.0 179.056305 291.0 179.058594 245.0 179.060898 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338161 PEPMASS=260.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 99.0686 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338161 SCANS=16622 55.017899 80.0 55.018299 86.0 55.0187 65.0 71.011902 171.0 71.012497 465.0 71.013 790.0 71.013603 999.0 71.014198 756.0 71.014702 430.0 71.015297 116.0 73.028099 78.0 73.028702 122.0 73.029297 138.0 73.0299 113.0 73.030502 66.0 78.926498 56.0 83.013397 63.0 83.014099 63.0 85.027702 153.0 85.028503 280.0 85.029198 381.0 85.0299 306.0 85.030701 177.0 85.031403 56.0 89.023903 62.0 89.024696 56.0 99.008102 79.0 99.009003 82.0 99.010002 60.0 101.021797 111.0 101.022797 255.0 101.023804 413.0 101.024696 448.0 101.025703 300.0 101.026703 150.0 113.021698 119.0 113.022903 246.0 113.024002 373.0 113.0252 348.0 113.026299 218.0 113.027397 97.0 161.039597 80.0 161.041595 270.0 161.043503 465.0 161.045395 575.0 161.047394 427.0 161.049301 240.0 161.0513 77.0 161.057404 59.0 229.690598 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338162 PEPMASS=260.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 1.8513 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338162 SCANS=16623 59.012501 32.0 61.987 24.0 71.012497 22.0 76.968903 17.0 78.957703 264.0 79.9562 18.0 80.963799 26.0 96.9589 626.0 96.968201 143.0 98.954697 61.0 118.940903 497.0 138.969604 167.0 140.964905 14.0 152.916504 20.0 168.980606 30.0 176.900696 13.0 198.918701 15.0 198.990997 130.0 200.985107 13.0 210.903595 14.0 212.900604 51.0 212.934601 14.0 214.897598 39.0 214.914993 195.0 215.914795 38.0 228.929596 999.0 229.929504 158.0 230.894699 275.0 230.926895 29.0 230.945999 16.0 231.895004 43.0 232.890594 86.0 234.887405 14.0 238.898804 23.0 240.8965 26.0 242.890793 31.0 242.945404 351.0 242.970505 17.0 243.945801 70.0 244.843094 30.0 246.940399 102.0 247.939804 15.0 258.889404 223.0 259.012909 401.0 259.889801 35.0 260.015594 74.0 260.872314 437.0 260.956085 788.0 261.008606 37.0 261.029297 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338163 PEPMASS=655.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 435.1385 Da; putative annotation: N/A; putative formula: C18H29NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A45M_Neg_MS2_rep1:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338163 SCANS=16624 71.013901 30.0 72.993103 33.0 73.029503 14.0 78.959 53.0 85.029503 30.0 87.008698 218.0 89.024399 17.0 96.959999 132.0 96.969597 19.0 97.029503 23.0 98.061203 13.0 100.040497 35.0 101.024399 25.0 103.003601 14.0 112.040298 15.0 112.985703 16.0 113.024399 60.0 125.024399 48.0 126.056198 16.0 127.040199 19.0 128.035507 19.0 129.019394 22.0 139.0401 27.0 142.050903 44.0 145.050705 15.0 154.050903 14.0 156.066696 15.0 166.050995 34.0 170.046005 18.0 184.0616 18.0 201.070999 92.0 202.074005 18.0 202.078796 345.0 203.081497 45.0 203.087296 58.0 228.087799 14.0 228.572601 16.0 272.077606 101.0 288.108795 47.0 314.087799 16.0 332.098389 50.0 452.141113 30.0 494.133911 18.0 494.151398 999.0 495.15509 26.0 536.162292 64.0 554.172424 738.0 555.17572 35.0 655.14447 21.0 655.220276 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338164 PEPMASS=305.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Gulono-1,4-lactone (delta mass: 128.0241 Da; putative annotation: N/A; putative formula: C5N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_A11_529:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338164 SCANS=16625 57.0336 80.0 59.013 45.0 71.0131 78.0 75.008102 64.0 77.987701 10.0 82.945602 32.0 85.028999 53.0 87.008301 15.0 89.024002 16.0 94.924599 86.0 96.975899 12.0 99.0084 144.0 106.553902 10.0 111.008598 13.0 114.936302 26.0 115.939598 12.0 116.934402 20.0 126.935898 25.0 127.001503 18.0 129.011398 12.0 129.019196 871.0 136.913406 29.0 136.985901 15.0 159.029694 127.0 168.374298 10.0 177.027405 13.0 177.040298 999.0 195.050903 180.0 205.867599 18.0 217.033295 14.0 234.943604 11.0 277.17691 11.0 285.019989 39.0 291.511597 12.0 305.064606 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338165 PEPMASS=357.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 206.0794 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_13_HILICneg:scan:11059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338165 SCANS=16626 44.909302 69.0 45.0219 87.0 47.532799 98.0 59.013901 999.0 71.014099 225.0 73.0298 130.0 89.024597 196.0 91.440903 74.0 101.024696 150.0 115.039703 94.0 133.050995 206.0 163.061707 166.0 193.071503 168.0 356.987488 105.0 357.139008 571.0 357.214111 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338166 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 176.0684 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338166 SCANS=16627 41.5686 225.0 59.014198 703.0 71.014198 388.0 71.054398 223.0 87.009003 309.0 89.024803 521.0 101.024597 383.0 106.093102 228.0 119.035301 277.0 121.886398 189.0 145.019302 218.0 161.0466 418.0 193.072098 492.0 354.980011 371.0 355.126099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338167 PEPMASS=349.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 67.9859 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:11476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338167 SCANS=16628 51.271599 12.0 59.013802 67.0 70.725197 11.0 71.013901 91.0 79.958298 12.0 85.029602 104.0 87.009201 34.0 89.025002 33.0 101.024696 19.0 109.041702 28.0 113.024597 216.0 113.036797 24.0 127.051399 13.0 129.019699 11.0 137.220795 11.0 139.697205 13.0 149.046204 39.0 187.108597 50.0 205.072296 16.0 217.1194 29.0 248.972305 19.0 259.132996 52.0 269.006897 11.0 269.045807 999.0 270.049713 47.0 281.087891 431.0 313.113586 17.0 328.986389 45.0 349.003113 191.0 349.07431 24.0 349.155701 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338168 PEPMASS=361.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 170.0217 Da; putative annotation: N/A; putative formula: C7H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338168 SCANS=16629 59.013199 71.0 62.8274 31.0 71.013298 66.0 72.992599 34.0 75.008202 52.0 78.958702 62.0 87.008202 53.0 89.024002 32.0 91.914497 42.0 96.126198 34.0 96.959801 209.0 96.969299 69.0 99.008499 34.0 101.0242 76.0 113.024101 35.0 115.0037 47.0 116.0718 79.0 125.024101 156.0 126.027496 36.0 127.040001 52.0 128.035202 31.0 129.019196 31.0 133.014099 174.0 137.024307 65.0 151.039703 35.0 160.495407 32.0 161.093201 30.0 165.040298 105.0 166.848602 30.0 167.021194 35.0 168.006302 41.0 169.014206 447.0 170.017593 49.0 171.029907 67.0 173.045593 65.0 186.077103 39.0 188.056107 35.0 188.092407 36.0 189.039993 64.0 191.056107 999.0 193.014099 55.0 193.277496 31.0 194.776306 32.0 241.035507 138.0 256.997498 77.0 257.437714 35.0 299.743713 30.0 300.965515 103.0 310.338196 32.0 361.076599 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338169 PEPMASS=304.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Glu (delta mass: 43.0111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10012018-3:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338169 SCANS=16630 58.845299 200.0 67.026398 200.0 70.029602 200.0 71.036102 200.0 82.035301 200.0 83.039597 200.0 88.042198 200.0 96.012703 333.0 96.833397 200.0 97.012604 200.0 102.058502 533.0 107.0103 200.0 110.066299 200.0 112.073303 333.0 113.037804 866.0 114.019997 200.0 114.652496 200.0 125.573997 200.0 127.047997 200.0 127.492302 200.0 128.034805 999.0 128.298492 200.0 129.046295 200.0 130.469406 200.0 130.969803 333.0 131.584396 200.0 132.640701 200.0 133.769806 200.0 142.895493 200.0 144.905594 200.0 146.041199 666.0 146.662903 200.0 148.503006 200.0 150.070908 200.0 182.050797 333.0 225.065994 533.0 226.062393 333.0 243.055405 333.0 254.103104 200.0 259.962494 200.0 261.058502 200.0 268.070801 200.0 268.924408 200.0 272.897614 200.0 285.938995 200.0 286.067902 866.0 286.937592 200.0 287.045288 333.0 291.438812 200.0 304.070801 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338170 PEPMASS=271.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indolelactic acid (delta mass: 67.0063 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10272018-3:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338170 SCANS=16631 73.735703 176.0 74.018501 176.0 83.057503 176.0 86.943604 176.0 116.049202 588.0 117.045998 176.0 119.7649 176.0 129.661896 176.0 130.070496 411.0 131.036697 176.0 142.063904 411.0 151.891495 176.0 152.440002 176.0 152.883102 176.0 157.067398 176.0 157.921295 176.0 159.092499 176.0 164.850601 176.0 181.439499 176.0 181.835297 176.0 194.206802 176.0 202.9534 176.0 203.082199 999.0 204.071198 411.0 205.809204 176.0 207.438599 176.0 211.923492 176.0 225.072601 588.0 226.081802 176.0 227.125305 176.0 234.152802 176.0 271.066406 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338171 PEPMASS=850.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 542.4149 Da; putative annotation: N/A; putative formula: C37H55N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:785_SFG-GM_n:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338171 SCANS=16632 78.958 53.0 83.0131 48.0 87.007896 561.0 89.023399 123.0 89.621101 40.0 96.835999 41.0 100.039299 75.0 101.023499 151.0 109.176201 42.0 113.0233 61.0 119.033897 97.0 126.055702 49.0 142.049896 116.0 143.3013 45.0 148.491394 39.0 152.994507 61.0 168.042496 115.0 170.045105 118.0 171.119904 56.0 173.678696 51.0 204.555603 53.0 224.067993 65.0 229.197403 46.0 229.517502 41.0 246.983902 42.0 255.232605 999.0 262.092194 68.0 283.240997 262.0 290.087494 603.0 291.088806 53.0 305.0289 98.0 327.232697 450.0 480.307709 64.0 554.525696 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338172 PEPMASS=360.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060"" (delta mass: 81.9299 Da; putative annotation: N/A; putative formula: C3H-2O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3samples_sampl1_NEG:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338172 SCANS=16633 94.715599 10.0 96.081299 12.0 96.082001 19.0 96.082802 20.0 96.083504 14.0 107.967903 10.0 109.912102 11.0 109.913002 25.0 109.913803 32.0 109.914703 26.0 109.915604 12.0 158.077896 63.0 158.079407 192.0 158.080902 330.0 158.082397 382.0 158.083893 309.0 158.085403 166.0 158.086899 48.0 159.084793 11.0 159.086304 12.0 197.833298 36.0 197.835403 64.0 197.837494 75.0 197.8396 60.0 197.841705 31.0 234.132095 10.0 234.134796 11.0 278.106598 16.0 278.113586 186.0 278.117096 528.0 278.120605 878.0 278.124115 999.0 278.127594 799.0 278.131104 429.0 278.134613 126.0 279.115509 11.0 279.11911 40.0 279.122589 78.0 279.126099 101.0 279.129608 93.0 279.133209 60.0 279.136688 25.0 280.122894 15.0 280.126404 21.0 280.130005 20.0 280.133514 13.0 355.921509 10.0 355.926605 11.0 355.967194 12.0 355.97229 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338173 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 72.0363 Da; putative annotation: N/A; putative formula: C7H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_507:scan:8806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338173 SCANS=16634 51.059101 31.0 62.015598 134.0 62.963402 51.0 63.023399 173.0 65.0028 999.0 73.008102 67.0 75.023804 64.0 77.039398 72.0 79.018501 49.0 88.543098 37.0 89.002899 80.0 89.039597 211.0 91.018799 52.0 95.8507 41.0 101.039101 47.0 105.0345 270.0 113.039597 133.0 115.055099 264.0 117.034798 85.0 125.039497 56.0 127.055298 70.0 131.0504 127.0 137.039505 60.0 139.054901 95.0 141.035004 80.0 143.050293 68.0 145.029205 47.0 154.042007 44.0 155.050705 96.0 159.045395 61.0 167.050293 177.0 169.029999 121.0 171.0448 46.0 182.037704 96.0 183.045105 276.0 195.045303 523.0 239.201508 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338174 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 386.1362 Da; putative annotation: N/A; putative formula: C16H27N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C9:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338174 SCANS=16635 50.0299 115.0 55.341801 146.0 55.9067 140.0 59.013199 965.0 60.287102 119.0 71.013298 512.0 71.813499 155.0 72.992699 167.0 75.0084 230.0 87.0084 218.0 87.2491 149.0 89.024002 956.0 107.801003 169.0 113.024101 235.0 116.720901 160.0 131.744003 166.0 151.064896 152.0 153.055893 271.0 161.061905 166.0 178.026901 149.0 193.051102 546.0 197.046204 182.0 198.076004 153.0 299.881104 163.0 327.146088 286.0 339.090088 258.0 354.798309 172.0 355.081787 271.0 355.121796 201.0 385.131012 340.0 459.188995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338175 PEPMASS=1233.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 1070.4773 Da; putative annotation: N/A; putative formula: C52H78O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338175 SCANS=16636 59.012402 999.0 67.151604 212.0 71.012299 640.0 73.028099 359.0 79.378998 225.0 85.027901 389.0 86.880203 244.0 89.023003 630.0 101.023102 721.0 103.038696 625.0 104.485298 233.0 111.947899 238.0 112.434601 225.0 113.0233 865.0 119.034203 224.0 143.033905 274.0 163.060196 561.0 167.285904 280.0 205.071198 301.0 210.302902 257.0 222.175507 243.0 373.233185 304.0 680.103577 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338176 PEPMASS=583.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097049_n:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338176 SCANS=16637 57.0331 85.0 59.012402 90.0 71.012497 159.0 89.022903 90.0 99.007401 43.0 99.043701 81.0 101.023201 90.0 113.023201 79.0 121.026802 64.0 125.023499 65.0 137.023193 120.0 138.031296 85.0 139.002899 36.0 139.038193 48.0 149.023605 62.0 152.047501 36.0 153.018799 51.0 153.054703 204.0 164.046997 228.0 166.997498 42.0 167.033997 83.0 167.070297 35.0 173.291794 36.0 174.9534 34.0 175.097305 119.0 179.070496 332.0 181.013596 113.0 181.049896 56.0 182.020798 277.0 182.057495 179.0 183.028503 212.0 193.050095 73.0 195.063904 97.0 196.0383 80.0 197.044998 999.0 197.081299 296.0 209.081207 214.0 211.060806 211.0 223.061005 115.0 225.037903 104.0 237.040497 35.0 241.072601 120.0 243.086502 43.0 251.055695 50.0 326.065399 127.0 341.088409 474.0 487.68869 39.0 515.179688 41.0 521.165771 224.0 539.177673 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338177 PEPMASS=603.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 308.1319 Da; putative annotation: N/A; putative formula: C7H12N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338177 SCANS=16638 54.3102 74.0 59.013199 961.0 60.6166 79.0 67.410698 83.0 68.4272 81.0 71.013298 337.0 73.028999 273.0 75.886803 81.0 78.936798 93.0 83.049797 328.0 85.029099 141.0 87.578697 115.0 89.024101 200.0 91.913399 102.0 93.034302 109.0 97.329399 89.0 99.135696 92.0 100.925102 94.0 101.0242 387.0 101.0606 468.0 106.642303 92.0 109.214897 81.0 111.044998 141.0 112.985703 236.0 113.024399 404.0 113.098602 96.0 115.076401 423.0 115.696899 95.0 117.176903 100.0 134.145096 90.0 143.072006 114.0 147.030197 97.0 155.035004 104.0 161.045593 142.0 173.045395 531.0 178.821503 89.0 189.091904 999.0 205.124207 126.0 223.133698 265.0 249.367401 116.0 281.097198 126.0 288.082611 95.0 295.133606 674.0 367.174713 133.0 382.150299 102.0 406.395691 100.0 427.197113 117.0 428.203613 102.0 525.951294 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338178 PEPMASS=483.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:9405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338178 SCANS=16639 91.912903 11.0 112.985703 38.0 125.0242 23.0 151.003693 96.0 152.006805 13.0 169.014206 67.0 178.998505 84.0 255.0298 51.0 271.024811 67.0 300.027313 998.0 300.999786 41.0 301.034912 999.0 302.038696 148.0 392.033112 10.0 447.092804 684.0 448.0961 164.0 449.097809 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338179 PEPMASS=609.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 430.3437 Da; putative annotation: N/A; putative formula: C22H47N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B9:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338179 SCANS=16640 59.013 412.0 71.013199 250.0 89.024101 600.0 113.024498 227.0 119.035301 169.0 195.119705 144.0 231.940201 148.0 295.227203 999.0 411.329712 230.0 429.337585 537.0 523.308105 173.0 607.349976 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338180 PEPMASS=711.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 518.1801 Da; putative annotation: N/A; putative formula: C27H26N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_RA10_01_8472:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338180 SCANS=16641 109.178001 13.0 134.034607 83.0 149.058502 281.0 151.049805 12.0 193.049805 999.0 195.075394 17.0 215.027603 12.0 236.023697 14.0 355.104309 68.0 549.170471 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338181 PEPMASS=275.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-HYDROXYHEXANEDIOIC ACID (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2675_neg:scan:4315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338181 SCANS=16642 56.483101 11.0 59.013302 31.0 63.3256 11.0 65.329102 11.0 71.049896 17.0 80.597504 11.0 95.7164 11.0 97.029297 12.0 98.178497 10.0 99.045097 129.0 101.024498 59.0 115.040001 24.0 117.055603 54.0 127.0513 56.0 131.071304 72.0 143.034897 258.0 161.045502 999.0 162.055603 13.0 209.579605 22.0 231.066101 13.0 257.102692 15.0 273.15979 12.0 275.09079 14.0 275.129089 24.0 275.165588 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338182 PEPMASS=735.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 508.1775 Da; putative annotation: N/A; putative formula: C26H36O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:EXTRACTION_BLANK-_3:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338182 SCANS=16643 93.035103 17.0 133.066696 78.0 211.078201 63.0 212.083298 160.0 227.1091 999.0 228.110901 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338183 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 203.1044 Da; putative annotation: N/A; putative formula: C7H9N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338183 SCANS=16644 54.336601 12.0 64.041397 13.0 73.029503 26.0 76.596199 11.0 78.9189 20.0 83.746803 14.0 91.036697 13.0 98.959702 12.0 110.608398 13.0 126.905296 17.0 133.058701 13.0 137.893097 13.0 152.406204 15.0 152.474594 15.0 152.508499 16.0 202.069199 10.0 202.078796 999.0 203.082199 161.0 221.804794 11.0 260.995392 28.0 271.412415 13.0 273.593414 13.0 277.111389 15.0 285.187103 29.0 317.213196 18.0 329.175995 23.0 361.202606 63.0 361.239014 21.0 373.165894 26.0 405.156006 51.0 405.192413 255.0 405.227997 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338184 PEPMASS=323.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 154.0241 Da; putative annotation: N/A; putative formula: C11H6O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Lo.pe._1-D,5_01_16816:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338184 SCANS=16645 48.995098 58.0 51.072498 47.0 62.312901 61.0 71.336502 48.0 71.597702 61.0 78.403603 53.0 79.389801 61.0 83.9916 33.0 84.782799 38.0 89.805496 48.0 103.907303 55.0 118.277802 34.0 121.848099 35.0 123.044899 75.0 127.044998 237.0 130.415894 35.0 135.950394 82.0 136.016403 910.0 137.029297 106.0 151.036194 999.0 152.000793 55.0 152.136505 31.0 153.028107 43.0 153.538498 41.0 155.040207 45.0 176.055801 47.0 177.073303 48.0 183.832596 47.0 189.093307 81.0 190.058304 33.0 191.111801 38.0 193.092407 45.0 202.053894 50.0 204.037292 81.0 205.142807 58.0 217.054901 65.0 218.134995 58.0 219.065704 48.0 227.796097 33.0 231.6306 31.0 232.061707 34.0 234.087296 50.0 235.118896 58.0 237.158401 48.0 256.109711 30.0 261.077698 53.0 266.779602 54.0 302.38739 50.0 309.373199 37.0 323.045288 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338185 PEPMASS=267.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 90.0332 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B1:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338185 SCANS=16646 52.553398 46.0 54.4417 47.0 57.034801 96.0 58.030102 71.0 59.014099 326.0 64.9963 49.0 71.014503 232.0 72.9935 68.0 73.029701 108.0 74.504799 42.0 75.009201 131.0 78.919098 75.0 85.0298 206.0 87.009102 999.0 89.024803 206.0 95.014503 64.0 96.045799 65.0 98.025398 61.0 101.025101 106.0 105.019897 93.0 110.025101 70.0 110.062202 66.0 113.024902 238.0 124.051498 50.0 126.905998 63.0 129.019608 238.0 135.031998 178.0 135.044601 55.0 136.078003 56.0 164.072693 49.0 179.086502 66.0 179.120407 57.0 188.458099 55.0 205.099304 161.0 207.080093 60.0 210.962601 397.0 222.963501 67.0 223.072006 110.0 223.110107 259.0 223.149002 91.0 237.062897 66.0 249.036499 75.0 249.089203 134.0 266.851807 74.0 266.952209 117.0 267.017914 56.0 267.072693 754.0 267.101196 538.0 267.135712 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338186 PEPMASS=633.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 290.0609 Da; putative annotation: N/A; putative formula: C17H11N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338186 SCANS=16647 59.010101 11.0 59.014099 999.0 71.014099 121.0 73.0298 95.0 85.0299 100.0 89.024696 143.0 101.024803 132.0 103.040398 90.0 119.035797 35.0 127.040802 23.0 163.061707 15.0 274.778412 10.0 281.046692 14.0 282.055206 38.0 283.062408 59.0 296.070587 21.0 297.078094 22.0 307.062897 252.0 309.078094 22.0 311.057587 19.0 323.058197 13.0 325.073395 246.0 337.073212 184.0 349.072815 57.0 351.088287 12.0 363.087585 11.0 367.084106 43.0 391.085999 35.0 409.097412 47.0 427.105011 53.0 469.115112 60.0 471.134094 43.0 487.13031 12.0 573.164612 16.0 633.184387 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338187 PEPMASS=576.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_3:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338187 SCANS=16648 70.828697 102.0 75.635498 27.0 78.957298 188.0 96.9683 90.0 134.046097 163.0 158.924805 100.0 191.921204 31.0 211.002197 88.0 272.958008 226.0 328.042908 999.0 329.049408 53.0 346.054108 98.0 392.355286 39.0 393.049103 32.0 408.015015 222.0 426.0242 166.0 467.787689 32.0 536.61853 35.0 540.052979 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338188 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 36.4494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S034:scan:5122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338188 SCANS=16649 123.041702 999.0 124.040398 125.0 131.079697 129.0 151.041107 415.0 201.135605 798.0 203.005997 716.0 204.981201 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338189 PEPMASS=285.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-3-(4-(phosphonomethyl)phenyl)propanoic acid (delta mass: 27.0202 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338189 SCANS=16650 195.048203 37.0 196.049194 139.0 197.049896 15.0 211.0392 60.0 212.044907 237.0 213.045898 29.0 238.022797 11.0 239.036896 150.0 240.039795 999.0 241.042297 172.0 266.019104 24.0 267.032593 36.0 284.023499 16.0 285.040192 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338190 PEPMASS=292.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338190 SCANS=16651 59.012798 999.0 63.073101 127.0 69.407799 121.0 71.012802 140.0 73.285896 116.0 89.023399 662.0 91.784798 122.0 101.023499 154.0 103.038803 190.0 106.954102 145.0 128.034195 542.0 136.827805 127.0 142.874893 117.0 143.411194 118.0 164.070999 241.0 165.507004 140.0 218.442596 130.0 274.951813 120.0 292.103485 348.0 292.130615 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338191 PEPMASS=713.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 534.2295 Da; putative annotation: N/A; putative formula: C21H38N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338191 SCANS=16652 50.165699 60.0 59.012299 208.0 67.472702 64.0 70.7855 54.0 71.012199 247.0 73.027802 211.0 73.079597 71.0 78.957199 63.0 83.012001 59.0 83.048698 77.0 85.028099 57.0 89.022903 343.0 96.968102 282.0 97.028099 91.0 99.007698 96.0 101.023102 449.0 113.023003 141.0 115.039001 90.0 119.033501 149.0 125.096001 135.0 127.111504 98.0 143.033707 84.0 155.268707 76.0 161.044693 616.0 164.754303 59.0 169.086197 230.0 171.101593 999.0 173.903793 66.0 179.055206 274.0 186.266098 69.0 221.066193 332.0 239.055405 79.0 256.601593 72.0 318.982208 92.0 333.802887 77.0 383.121094 232.0 504.710205 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338192 PEPMASS=257.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 76.0157 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338192 SCANS=16653 55.017399 88.0 59.012402 229.0 68.996803 200.0 69.033203 142.0 69.288902 129.0 69.292999 289.0 71.012299 54.0 79.955803 74.0 93.033302 112.0 95.049004 481.0 96.780602 122.0 99.007301 148.0 101.022903 111.0 107.048897 57.0 109.027901 163.0 109.0644 207.0 111.007599 160.0 111.719597 57.0 123.007103 84.0 123.079903 70.0 125.023003 349.0 125.095398 100.0 137.059402 999.0 139.038101 69.0 151.075104 188.0 151.789398 60.0 153.017197 81.0 153.053894 87.0 169.085693 90.0 179.033905 74.0 181.049194 202.0 195.065598 180.0 197.007004 134.0 197.044296 120.0 213.075302 74.0 225.039703 270.0 239.054092 108.0 249.494904 72.0 257.031403 533.0 257.062408 568.0 257.105103 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338193 PEPMASS=499.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 158.0551 Da; putative annotation: N/A; putative formula: C3H6N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338193 SCANS=16654 71.0411 37.0 89.0242 21.0 101.023499 33.0 113.023201 12.0 119.036003 113.0 125.024902 12.0 126.0215 24.0 126.033302 12.0 128.047195 25.0 130.064301 124.0 131.067993 162.0 143.036407 130.0 144.043198 92.0 161.044998 346.0 162.048706 97.0 174.057693 237.0 175.056793 108.0 179.055695 277.0 180.0569 29.0 188.032806 120.0 199.061203 77.0 203.057007 47.0 206.039902 110.0 207.050995 47.0 277.08551 36.0 277.107788 54.0 323.096313 137.0 324.107086 276.0 337.183289 80.0 341.108398 999.0 342.113098 816.0 342.145111 40.0 343.117706 61.0 499.170013 816.0 499.209412 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338194 PEPMASS=313.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 162.0292 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC1_neg:scan:2467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338194 SCANS=16655 85.030098 48.0 91.019096 67.0 93.035004 252.0 99.007599 34.0 101.024498 99.0 105.033096 38.0 106.042297 74.0 107.050903 379.0 108.0214 98.0 109.030197 315.0 113.0242 99.0 123.045601 44.0 151.040802 461.0 152.011597 50.0 153.019608 220.0 154.052399 39.0 159.0298 37.0 161.045898 34.0 313.093201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338195 PEPMASS=323.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 131.9698 Da; putative annotation: N/A; putative formula: C3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338195 SCANS=16656 107.049896 10.0 119.050102 98.0 121.029503 33.0 121.065598 13.0 123.044899 13.0 135.045395 16.0 145.029694 17.0 145.065598 16.0 147.045105 999.0 147.081497 45.0 149.024094 10.0 149.060501 17.0 161.024094 10.0 161.060593 18.0 163.0401 75.0 163.076599 29.0 173.024399 69.0 173.060501 40.0 175.0401 18.0 177.019394 10.0 189.019302 25.0 189.056 14.0 190.999207 10.0 191.035095 844.0 191.070908 77.0 191.107895 12.0 192.005707 13.0 193.014297 11.0 205.050797 11.0 207.030106 15.0 207.065903 16.0 217.014694 62.0 217.0504 38.0 217.085999 14.0 235.025101 377.0 235.060104 56.0 235.097198 16.0 235.996597 30.0 261.004303 26.0 261.039093 17.0 279.014496 63.0 279.051086 65.0 279.087585 23.0 304.993988 11.0 305.03009 11.0 323.004395 64.0 323.041199 123.0 323.077911 51.0 323.115204 28.0 323.150208 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338196 PEPMASS=466.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D12:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338196 SCANS=16657 59.013 232.0 71.013199 417.0 73.028999 318.0 77.380898 66.0 77.879097 62.0 78.7248 57.0 82.943001 68.0 85.029099 201.0 87.951302 59.0 88.594704 61.0 89.024101 172.0 99.008499 159.0 101.0243 896.0 113.024696 340.0 130.814194 73.0 161.045395 409.0 172.959702 71.0 238.010895 78.0 291.180908 867.0 319.610199 81.0 423.223206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338197 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 162.0529 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:5722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338197 SCANS=16658 57.0284 171.0 59.014198 799.0 59.432701 171.0 62.984901 171.0 71.014297 599.0 72.332603 171.0 73.021599 171.0 81.026299 171.0 83.009201 200.0 85.029099 200.0 89.015701 999.0 97.009399 200.0 99.007401 200.0 101.0214 400.0 113.020103 171.0 116.070396 200.0 118.036499 171.0 119.030998 400.0 122.999603 200.0 131.037003 200.0 150.010193 171.0 161.045105 200.0 167.031693 171.0 173.005493 171.0 177.025101 171.0 179.063507 200.0 180.992599 171.0 183.006104 171.0 189.125107 171.0 192.983002 200.0 198.959793 200.0 249.061295 171.0 251.170593 171.0 253.228394 171.0 258.913605 171.0 259.108093 200.0 261.03009 171.0 261.139099 171.0 265.146912 171.0 266.785706 171.0 267.226593 171.0 269.060791 171.0 280.899109 171.0 281.111115 200.0 281.257294 400.0 284.659088 171.0 313.047913 171.0 327.656708 171.0 341.060303 200.0 341.190094 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338198 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 206.0584 Da; putative annotation: 3,5-Dimethoxy-4-hydroxycinnamic acid; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_26_st2a_Amb_1h_5ul_ddms2:scan:4056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338198 SCANS=16659 55.595402 30.0 58.176701 29.0 59.0126 32.0 65.708702 32.0 70.629501 28.0 71.012703 76.0 73.028397 86.0 83.012703 40.0 86.571297 28.0 91.017799 140.0 93.033401 33.0 96.5037 33.0 99.393997 29.0 101.0233 75.0 107.031998 27.0 107.201401 28.0 110.404198 26.0 119.012703 284.0 121.028297 260.0 129.198105 29.0 135.044098 29.0 146.243393 29.0 147.007706 114.0 149.0233 514.0 162.769501 30.0 163.039001 60.0 164.046799 431.0 165.018402 40.0 165.970993 45.0 175.002701 381.0 177.054901 34.0 179.070404 109.0 187.9552 27.0 190.026306 999.0 193.013199 60.0 205.049698 904.0 207.737 26.0 208.037399 78.0 211.632507 32.0 216.215302 129.0 216.223297 37.0 223.060501 544.0 247.059906 54.0 251.091507 46.0 295.082001 53.0 302.477112 32.0 318.074005 28.0 328.405212 30.0 408.694397 30.0 532.262329 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338199 PEPMASS=743.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 594.3266 Da; putative annotation: N/A; putative formula: C29H46N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338199 SCANS=16660 59.012402 73.0 59.354 72.0 60.380901 72.0 70.465202 69.0 71.012497 287.0 76.750298 66.0 89.0233 390.0 98.2453 69.0 101.023102 513.0 113.022903 105.0 131.033997 829.0 143.8871 77.0 149.044693 458.0 165.408005 62.0 170.965698 68.0 174.382797 79.0 191.055405 999.0 274.798615 63.0 281.087799 515.0 351.730011 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338200 PEPMASS=801.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 622.3362 Da; putative annotation: N/A; putative formula: C26H50N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338200 SCANS=16661 59.012501 999.0 66.852501 21.0 71.012604 207.0 72.991699 42.0 73.028099 87.0 78.160004 25.0 83.012199 33.0 85.028198 387.0 87.007301 38.0 89.023003 69.0 97.028397 28.0 99.007202 35.0 101.023201 220.0 103.038803 75.0 109.485603 20.0 113.023201 83.0 115.038902 27.0 124.015404 188.0 125.023102 88.0 125.931396 25.0 127.038803 25.0 129.742706 22.0 133.894501 21.0 143.033905 111.0 145.049805 32.0 159.028702 30.0 161.044693 254.0 163.060196 56.0 219.085999 30.0 345.242615 137.0 387.255707 23.0 453.264587 96.0 454.455688 24.0 489.286591 60.0 500.833893 23.0 507.298492 216.0 549.309082 38.0 582.945984 25.0 635.339722 130.0 653.351929 186.0 665.862976 23.0 695.365295 669.0 755.381287 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338201 PEPMASS=1277.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381021-01!8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (delta mass: 852.4324 Da; putative annotation: N/A; putative formula: C57H60N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3140:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338201 SCANS=16662 161.022202 10.0 218.093094 34.0 219.101501 15.0 246.089096 31.0 247.096893 155.0 259.133606 12.0 283.131989 13.0 327.124207 20.0 381.207306 29.0 425.197388 999.0 426.201691 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338202 PEPMASS=403.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_4:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338202 SCANS=16663 53.4021 49.0 56.172699 49.0 71.013 83.0 78.001801 55.0 78.918098 84.0 78.958199 743.0 79.956497 59.0 80.964302 432.0 85.028503 81.0 94.989403 99.0 96.959396 247.0 96.968697 180.0 110.974899 51.0 110.9842 115.0 124.999298 62.0 152.985504 117.0 164.985794 149.0 192.044601 51.0 219.631104 370.0 225.007797 367.0 231.969604 53.0 256.295013 53.0 303.158386 74.0 304.902802 52.0 332.806213 56.0 403.09201 999.0 403.148407 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338203 PEPMASS=419.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 206.103 Da; putative annotation: N/A; putative formula: C7H10N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338203 SCANS=16664 55.020401 13.0 57.033699 13.0 68.995003 14.0 85.028702 16.0 87.009598 57.0 99.044296 91.0 112.984802 55.0 116.070396 164.0 122.050301 43.0 122.057297 29.0 125.0224 34.0 130.087601 30.0 140.067505 77.0 141.018097 10.0 141.056 83.0 143.033905 21.0 151.106506 85.0 152.106598 27.0 165.103897 112.0 167.034103 45.0 167.117401 11.0 169.132095 153.0 179.119995 29.0 184.061905 12.0 185.045502 189.0 185.064606 35.0 185.080795 24.0 213.123901 999.0 269.032898 64.0 271.049591 72.0 283.144287 102.0 287.083405 471.0 302.149994 393.0 359.068604 16.0 419.164703 71.0 419.231812 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338204 PEPMASS=394.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 216.1009 Da; putative annotation: N/A; putative formula: C11H12N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_O:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338204 SCANS=16665 79.956596 17.0 106.980698 14.0 123.056198 17.0 124.007202 54.0 128.035294 51.0 134.061096 229.0 143.046005 78.0 170.045898 17.0 175.018204 12.0 178.050903 999.0 179.055405 27.0 210.088806 22.0 215.0923 65.0 296.088501 31.0 314.099915 21.0 393.141388 25.0 394.072815 11.0 394.154114 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338205 PEPMASS=1001.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 820.4595 Da; putative annotation: N/A; putative formula: C41H60N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338205 SCANS=16666 71.012497 429.0 72.9916 175.0 73.027901 183.0 75.007202 61.0 75.6007 60.0 75.821503 58.0 83.012199 130.0 85.027901 231.0 87.007202 219.0 87.043999 80.0 89.023003 638.0 95.012604 117.0 99.007301 312.0 101.016998 73.0 101.023003 866.0 103.038803 468.0 111.007401 484.0 113.022697 170.0 115.038597 115.0 119.033501 400.0 125.023903 55.0 127.533501 46.0 131.033997 302.0 133.027802 60.0 135.0439 495.0 139.002197 388.0 143.033707 411.0 145.049698 144.0 161.0233 429.0 163.059998 999.0 171.029694 88.0 179.034195 301.0 197.044998 106.0 205.070908 747.0 247.081802 189.0 396.629913 58.0 409.346313 66.0 425.343903 68.0 437.3414 259.0 453.338989 66.0 455.351196 74.0 457.368713 794.0 458.372406 136.0 501.35849 558.0 589.031189 62.0 946.143127 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338206 PEPMASS=277.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Benzenetriol (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:5110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338206 SCANS=16667 50.961102 30.0 51.0233 92.0 53.002602 121.0 60.051201 26.0 65.0028 87.0 67.018402 723.0 68.997803 94.0 69.034103 999.0 79.0187 261.0 83.811401 30.0 87.925201 59.0 95.013802 296.0 97.029404 401.0 103.920403 40.0 106.006104 58.0 107.013603 30.0 108.0215 75.0 123.008797 267.0 124.016602 542.0 125.024399 390.0 196.087296 30.0 237.553696 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338207 PEPMASS=776.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 517.4882 Da; putative annotation: N/A; putative formula: C34H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:26941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338207 SCANS=16668 78.959297 498.0 96.969902 113.0 241.012604 547.0 259.023193 208.0 596.447327 15.0 614.457886 25.0 776.509888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338208 PEPMASS=431.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:11258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338208 SCANS=16669 50.803799 34.0 54.9799 37.0 58.9109 35.0 66.2099 39.0 74.463997 45.0 75.1437 39.0 81.158096 40.0 83.049896 983.0 84.053001 53.0 91.912804 80.0 100.547798 49.0 105.490402 41.0 109.029503 142.0 121.029602 999.0 122.032997 87.0 130.983795 59.0 130.995407 40.0 153.071106 130.0 158.978897 121.0 161.060699 51.0 169.065903 55.0 177.055893 58.0 196.266693 46.0 197.060699 99.0 200.120697 53.0 205.087097 577.0 206.0905 111.0 223.133804 85.0 225.056 369.0 226.058899 62.0 226.966797 60.0 235.076508 49.0 251.071701 50.0 291.1026 91.0 299.99231 63.0 309.113586 122.0 325.289398 59.0 328.592804 45.0 365.583801 57.0 399.692413 48.0 413.139587 77.0 431.149506 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338209 PEPMASS=273.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338209 SCANS=16670 82.028297 41.0 84.043999 11.0 89.0233 10.0 101.023003 20.0 112.0392 10.0 112.984299 18.0 116.070297 14.0 127.050003 34.0 128.034103 14.0 130.085999 999.0 131.089493 54.0 140.106796 22.0 141.102402 25.0 160.709702 11.0 160.8414 59.0 169.133606 18.0 179.839493 87.0 197.128601 268.0 198.131897 25.0 241.119003 213.0 242.122803 24.0 273.143188 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338210 PEPMASS=571.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 392.0938 Da; putative annotation: N/A; putative formula: C20H24O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:13190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338210 SCANS=16671 43.502602 130.0 46.960201 113.0 52.508301 139.0 54.5453 107.0 59.014198 453.0 68.072601 122.0 69.975998 116.0 71.014 242.0 83.974899 121.0 85.030296 126.0 87.009499 154.0 89.024803 351.0 101.024803 158.0 179.056305 354.0 243.047195 285.0 341.107605 308.0 503.160797 999.0 525.14093 371.0 529.299194 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338211 PEPMASS=178.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 40.981 Da; putative annotation: N/A; putative formula: CNO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338211 SCANS=16672 70.656601 14.0 81.044403 20.0 82.039703 48.0 87.5681 14.0 93.033096 164.0 94.028397 36.0 107.023697 23.0 108.019096 18.0 108.044197 81.0 108.055298 22.0 109.028099 40.0 109.039299 57.0 118.028603 29.0 119.023804 37.0 119.048798 29.0 121.039703 22.0 134.023697 25.0 134.035202 19.0 134.059692 87.0 134.069504 23.0 135.044601 26.0 135.054901 22.0 136.039093 171.0 136.049606 33.0 136.075302 25.0 137.023193 254.0 137.033401 20.0 150.054596 177.0 151.0504 51.0 160.0392 46.0 178.005493 999.0 178.048492 148.0 178.085999 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338212 PEPMASS=605.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 444.1482 Da; putative annotation: N/A; putative formula: C22H20N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338212 SCANS=16673 51.818001 28.0 53.975601 25.0 58.004601 53.0 59.012501 198.0 65.079399 29.0 69.033203 56.0 69.6464 40.0 71.008698 45.0 71.012497 555.0 73.024696 33.0 73.028198 271.0 83.012299 89.0 85.028 105.0 87.007401 57.0 89.023003 119.0 95.012703 30.0 97.028198 201.0 101.023201 317.0 103.038597 293.0 113.0233 219.0 118.048599 30.0 125.023201 36.0 143.033905 239.0 143.334 31.0 161.044693 999.0 163.060303 56.0 173.838394 29.0 204.737701 27.0 223.081696 55.0 309.381287 36.0 351.108795 31.0 367.12439 91.0 385.135315 38.0 439.144989 177.0 481.154694 151.0 559.185974 302.0 605.186279 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338213 PEPMASS=1073.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 894.2532 Da; putative annotation: N/A; putative formula: C65H38N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338213 SCANS=16674 58.0298 143.0 58.345299 154.0 59.014099 337.0 71.014198 602.0 72.9935 315.0 73.0299 313.0 74.015503 156.0 77.892799 130.0 78.959503 315.0 81.964104 156.0 83.014397 191.0 85.029999 653.0 87.009201 584.0 89.024803 353.0 96.960899 164.0 96.969803 176.0 97.0299 217.0 100.041199 364.0 101.0252 599.0 108.046501 178.0 112.041199 187.0 113.0252 999.0 119.035301 180.0 126.057198 229.0 127.040497 258.0 128.035995 205.0 129.019699 157.0 131.0354 231.0 135.477997 132.0 139.039993 138.0 142.051804 278.0 143.035706 300.0 154.0522 231.0 161.046799 466.0 170.046402 162.0 179.0569 170.0 388.910706 127.0 485.160706 169.0 702.417114 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338214 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 328.1156 Da; putative annotation: N/A; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338214 SCANS=16675 53.9338 29.0 57.034199 35.0 58.005299 110.0 59.013199 585.0 69.033997 39.0 71.013298 897.0 71.422997 35.0 72.992699 113.0 73.028801 65.0 79.949699 36.0 83.013298 72.0 84.983704 37.0 85.029198 154.0 89.024101 999.0 90.377403 35.0 97.029404 46.0 97.129501 35.0 99.008698 156.0 101.0243 426.0 108.706802 44.0 109.029503 470.0 119.0345 36.0 121.029602 154.0 123.045197 323.0 125.024002 127.0 131.034897 569.0 136.035294 41.0 143.072693 38.0 149.045303 835.0 191.055893 355.0 233.066101 142.0 243.383102 41.0 293.087585 205.0 417.140289 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338215 PEPMASS=302.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 77.0474 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_18:scan:5825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338215 SCANS=16676 56.270599 12.0 58.028702 89.0 96.008003 112.0 96.991898 13.0 98.023399 51.0 128.070404 15.0 136.075607 14.0 145.097107 66.0 156.028793 15.0 163.086594 35.0 179.082306 10.0 181.097305 230.0 182.100403 13.0 199.107803 53.0 225.087204 999.0 225.139404 11.0 226.070496 17.0 226.091904 55.0 243.097794 20.0 258.145203 12.0 282.97879 13.0 284.124603 175.0 302.0961 12.0 302.134888 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338216 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 60.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338216 SCANS=16677 51.0219 15.0 59.013 61.0 62.639999 16.0 67.794502 16.0 70.089401 17.0 71.012802 52.0 73.028702 17.0 80.964401 49.0 89.023399 93.0 101.023697 89.0 113.023697 46.0 119.034401 21.0 122.035301 72.0 150.029907 67.0 157.229507 13.0 161.044998 35.0 163.025696 38.0 163.803894 18.0 165.040894 18.0 191.020996 35.0 192.028305 22.0 193.036499 999.0 193.044998 11.0 209.092606 20.0 210.078003 35.0 218.744904 74.0 221.041306 16.0 251.832596 17.0 252.895706 43.0 253.003601 27.0 253.039307 130.0 253.0578 235.0 253.0793 29.0 253.092194 96.0 253.1203 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338217 PEPMASS=781.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 396.1403 Da; putative annotation: N/A; putative formula: C24H28O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338217 SCANS=16678 182.058304 322.0 267.062103 999.0 282.082886 809.0 297.111298 262.0 341.102295 189.0 385.095215 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338218 PEPMASS=745.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347764-02![4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (delta mass: 35.9906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_GG7_01_3141:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338218 SCANS=16679 134.984299 324.0 145.0298 995.0 163.029999 312.0 189.089493 201.0 217.085205 454.0 261.074799 283.0 262.082397 157.0 277.076599 423.0 295.101715 840.0 441.143311 999.0 444.876709 115.0 529.163818 215.0 530.181824 163.0 709.225708 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338219 PEPMASS=657.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 464.2905 Da; putative annotation: N/A; putative formula: C23H45O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338219 SCANS=16680 53.0256 48.0 59.0135 82.0 71.013802 228.0 73.029701 56.0 73.033798 63.0 74.165199 26.0 85.029297 125.0 87.008797 237.0 89.0242 120.0 101.0243 92.0 103.0037 38.0 108.750298 30.0 113.024399 737.0 115.0037 60.0 115.205704 27.0 131.035004 51.0 139.418198 26.0 157.014008 75.0 175.024597 323.0 193.035507 58.0 211.039597 39.0 211.134399 128.0 216.005493 32.0 227.140305 30.0 269.150604 205.0 340.827606 31.0 379.857513 26.0 386.172211 59.0 387.161987 187.0 391.509186 31.0 433.223297 910.0 477.213013 999.0 508.930206 30.0 657.276489 984.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338220 PEPMASS=1235.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 927.7016 Da; putative annotation: N/A; putative formula: C52H97NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338220 SCANS=16681 87.002602 12.0 87.007202 653.0 89.022797 62.0 91.923103 17.0 94.028297 16.0 97.028099 16.0 98.059799 51.0 100.0392 55.0 101.023003 66.0 108.044296 26.0 109.028099 48.0 109.914299 11.0 112.0392 35.0 112.984299 15.0 113.022903 89.0 114.055099 16.0 115.0019 16.0 119.033997 64.0 122.059303 12.0 126.054802 135.0 137.317703 39.0 137.420105 12.0 137.428497 19.0 138.054993 80.0 139.039307 12.0 139.844894 12.0 140.0345 22.0 140.071106 12.0 142.049805 114.0 143.033798 15.0 146.960297 17.0 150.054993 16.0 154.050095 25.0 168.065903 63.0 170.045105 38.0 174.956406 57.0 175.994598 10.0 180.065704 16.0 182.553802 10.0 194.045197 17.0 212.932999 12.0 255.8815 11.0 268.509491 13.0 290.088196 765.0 291.093414 72.0 342.221497 11.0 364.356415 32.0 524.401611 11.0 620.610718 37.0 1235.801392 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338221 PEPMASS=591.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 250.1208 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:4692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338221 SCANS=16682 52.588501 164.0 58.017899 156.0 59.012699 575.0 60.296398 207.0 61.4398 156.0 71.012703 509.0 72.547096 153.0 72.758202 161.0 87.3507 155.0 89.0233 344.0 101.012398 184.0 101.0233 240.0 113.0233 288.0 119.033997 196.0 122.517197 158.0 131.0336 175.0 161.132599 473.0 174.2155 151.0 187.111893 585.0 205.122192 634.0 218.805695 171.0 219.697601 236.0 229.123093 529.0 249.113098 999.0 259.767395 179.0 301.145386 198.0 303.415497 169.0 303.504486 211.0 373.111511 189.0 373.137909 210.0 402.007599 173.0 411.167694 246.0 429.175415 679.0 488.188995 208.0 531.210327 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338222 PEPMASS=393.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 244.004 Da; putative annotation: N/A; putative formula: C9H8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338222 SCANS=16683 59.012798 503.0 59.6982 22.0 71.012802 454.0 73.028397 39.0 73.407799 22.0 76.469803 21.0 78.958 173.0 85.028397 76.0 85.558098 22.0 89.0233 887.0 96.959 216.0 101.0233 404.0 109.534798 27.0 111.8097 24.0 113.023399 177.0 113.874298 22.0 115.295998 22.0 119.033897 227.0 131.033997 139.0 134.4095 23.0 143.033997 44.0 149.044601 292.0 151.039093 102.0 161.044495 48.0 166.499802 23.0 179.055496 115.0 180.397598 26.0 191.055099 74.0 216.998398 75.0 228.980896 27.0 231.011398 33.0 241.001999 999.0 241.016098 54.0 261.134003 33.0 303.504395 64.0 372.516388 24.0 393.049896 159.0 393.133087 162.0 393.177002 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338223 PEPMASS=279.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 100.0139 Da; putative annotation: N/A; putative formula: N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_G:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338223 SCANS=16684 52.3503 18.0 55.017502 55.0 59.012402 814.0 61.881699 20.0 69.461502 20.0 71.012398 999.0 73.028 679.0 73.658897 25.0 75.007202 29.0 83.012398 41.0 85.075798 30.0 87.007401 249.0 89.023003 425.0 94.259697 22.0 94.979599 43.0 96.958504 26.0 101.023003 246.0 117.018097 190.0 119.015701 397.0 141.810303 22.0 159.0289 25.0 161.044693 534.0 161.057404 43.0 178.983795 27.0 218.104004 44.0 232.924698 149.0 260.116211 46.0 260.144501 140.0 261.105988 35.0 261.129303 40.0 278.180786 36.0 279.072113 222.0 279.234497 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338224 PEPMASS=333.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 46.0034 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338224 SCANS=16685 59.0131 320.0 59.536098 59.0 71.013 178.0 83.0131 100.0 89.023399 92.0 101.023499 122.0 102.016197 63.0 103.039398 186.0 113.023102 111.0 118.376999 72.0 123.005203 76.0 125.0233 999.0 136.551102 55.0 143.031601 190.0 149.0233 95.0 173.538696 875.0 185.041595 135.0 201.567703 66.0 228.628494 63.0 235.874893 67.0 265.0914 306.0 287.073486 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338225 PEPMASS=282.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 61.9535 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338225 SCANS=16686 55.017399 16.0 59.012299 453.0 61.9869 39.0 71.012199 106.0 78.957497 255.0 80.963699 27.0 83.012299 20.0 84.0439 30.0 86.059502 11.0 89.022797 146.0 96.0438 134.0 96.952499 19.0 96.967903 999.0 96.987503 16.0 100.021202 22.0 101.022697 223.0 114.054298 240.0 119.033203 285.0 124.0056 319.0 124.874802 25.0 124.989799 22.0 125.022301 10.0 126.054604 12.0 128.033295 29.0 138.978302 104.0 145.059799 11.0 156.065002 17.0 162.021103 231.0 204.085007 12.0 238.073502 27.0 282.032501 49.0 282.066986 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338226 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Haematommic acid (delta mass: 130.063 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338226 SCANS=16687 66.033798 65.0 69.644096 215.0 72.9916 67.0 74.509598 64.0 86.104698 68.0 93.032898 105.0 95.451698 62.0 96.779297 103.0 97.028099 125.0 99.007301 60.0 101.759003 68.0 121.027901 99.0 135.0439 98.0 137.022598 63.0 139.038406 127.0 149.022903 86.0 151.038101 106.0 161.022797 99.0 165.017303 77.0 167.033798 97.0 179.033493 94.0 191.033905 207.0 192.037903 70.0 193.013199 174.0 193.049301 217.0 194.863998 65.0 195.029099 965.0 219.065201 116.0 235.096207 74.0 245.081604 182.0 263.092896 566.0 289.070709 152.0 307.082886 536.0 325.092896 999.0 325.128296 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338227 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetylsalicylic acid (delta mass: 102.1045 Da; putative annotation: N/A; putative formula: C2H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338227 SCANS=16688 50.773899 25.0 56.017399 27.0 59.012299 102.0 59.287399 27.0 66.6791 27.0 71.048798 46.0 79.955902 35.0 83.444603 27.0 91.139397 27.0 93.027802 56.0 93.033302 914.0 93.0382 16.0 93.0392 35.0 96.959 202.0 117.033501 32.0 135.033707 52.0 135.043793 999.0 147.079803 30.0 161.095703 79.0 175.074997 63.0 175.535797 31.0 177.207504 29.0 179.034195 252.0 194.081604 42.0 195.085205 76.0 201.111298 29.0 202.854004 28.0 223.024307 691.0 235.131699 38.0 281.034698 48.0 281.066986 725.0 281.098694 55.0 281.106293 59.0 281.138885 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338228 PEPMASS=623.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 444.2142 Da; putative annotation: N/A; putative formula: C25H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:11176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338228 SCANS=16689 51.008701 164.0 56.486 171.0 59.0131 999.0 65.882202 195.0 65.9739 169.0 66.1483 161.0 71.013199 626.0 73.0905 177.0 78.706703 182.0 89.024101 589.0 92.978798 187.0 101.0242 773.0 119.035004 281.0 152.995804 565.0 161.542007 252.0 169.013901 462.0 183.138794 511.0 215.400696 186.0 216.109802 180.0 222.6483 205.0 241.011993 229.0 251.339203 254.0 264.315308 207.0 267.147003 252.0 301.000214 337.0 327.217896 963.0 328.57901 219.0 329.175995 805.0 329.780212 239.0 461.218109 725.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338229 PEPMASS=331.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 134.0371 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338229 SCANS=16690 64.113098 27.0 65.002403 67.0 88.355797 23.0 90.414703 26.0 95.013 45.0 98.069 25.0 107.0131 168.0 109.900002 24.0 123.007797 979.0 150.032104 159.0 151.003403 64.0 151.039307 249.0 159.554993 34.0 165.054794 198.0 166.026794 84.0 166.997803 46.0 189.778503 26.0 213.055695 35.0 218.612198 137.0 218.639099 73.0 225.056 39.0 231.0672 34.0 240.042694 45.0 241.050201 138.0 255.066696 293.0 257.045807 62.0 269.153015 31.0 272.069611 297.0 273.078888 39.0 273.150513 97.0 275.266815 24.0 285.040009 51.0 287.09021 49.0 299.056091 221.0 303.155914 43.0 316.059296 999.0 316.094604 59.0 331.082703 755.0 331.120209 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338230 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_2_neg:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338230 SCANS=16691 58.580502 21.0 60.098999 18.0 65.039902 59.0 67.018898 49.0 68.998199 89.0 78.959099 105.0 79.2892 21.0 79.992897 23.0 80.963402 82.0 81.034798 27.0 85.4953 22.0 90.971001 22.0 91.4599 44.0 93.0345 31.0 94.965698 21.0 95.0504 22.0 96.474297 21.0 96.969597 38.0 98.973999 39.0 108.021896 162.0 109.023598 20.0 109.029602 999.0 110.126801 23.0 121.029701 407.0 123.045197 30.0 131.0224 23.0 137.015198 17.0 137.024506 841.0 137.035095 32.0 137.573196 22.0 139.040894 29.0 140.3228 21.0 149.024597 383.0 152.011993 29.0 167.035004 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338231 PEPMASS=264.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 73.9638 Da; putative annotation: N/A; putative formula: CH-2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:6432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338231 SCANS=16692 51.372601 47.0 61.415001 56.0 64.622398 51.0 65.073303 60.0 66.4814 61.0 67.925903 61.0 71.374199 60.0 71.913696 70.0 91.912003 150.0 91.914902 121.0 100.507401 62.0 105.0345 73.0 123.045197 94.0 133.029404 112.0 135.045502 74.0 149.024399 123.0 163.040405 101.0 174.105896 63.0 177.019302 730.0 179.417999 71.0 189.019501 380.0 191.035004 201.0 193.014297 486.0 203.102295 76.0 216.527802 73.0 221.009201 999.0 222.012405 95.0 224.761307 61.0 246.290802 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338232 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,3,4-TRIHYDROXYBENZOIC ACID"" (delta mass: 73.0438 Da; putative annotation: N/A; putative formula: C3H8NO-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338232 SCANS=16693 55.018299 13.0 69.034103 166.0 79.0186 182.0 81.034103 14.0 85.029198 20.0 95.013901 153.0 97.029503 115.0 107.013901 425.0 123.009003 361.0 125.024498 343.0 127.973701 10.0 151.003906 999.0 242.058701 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338233 PEPMASS=1059.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 890.77 Da; putative annotation: N/A; putative formula: C54H102N2O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC18:scan:25775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338233 SCANS=16694 151.038101 999.0 515.36853 497.0 563.613892 544.0 1013.799011 659.0 1013.814209 710.0 1013.82428 412.0 1013.834473 68.0 1014.821228 149.0 1014.826172 136.0 1014.826172 408.0 1015.838684 544.0 1016.122314 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338234 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 58.0737 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_24HRS_B_LIPID_051_NEG_24April17_Polaroid_HSST-T3-A923:scan:19356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338234 SCANS=16695 134.030502 452.0 162.000595 772.0 164.012207 305.0 194.102798 999.0 195.090805 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338235 PEPMASS=400.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 251.0992 Da; putative annotation: N/A; putative formula: C6H9N11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:6012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338235 SCANS=16696 41.994598 33.0 44.9963 33.0 59.011101 277.0 61.9842 836.0 66.0327 33.0 68.0093 33.0 70.026802 268.0 71.009903 215.0 73.027802 158.0 75.008301 33.0 84.0448 67.0 85.025497 33.0 86.0224 67.0 89.021301 741.0 94.030602 33.0 96.041901 53.0 98.0187 33.0 100.0382 124.0 101.024597 33.0 111.697601 33.0 112.036598 755.0 113.0205 33.0 119.031502 172.0 124.037102 177.0 129.021393 33.0 130.045105 387.0 131.027802 67.0 136.036102 33.0 142.046402 999.0 149.039795 430.0 154.044693 53.0 160.057404 263.0 172.051697 33.0 180.018906 19.0 181.0159 33.0 182.034607 33.0 184.000595 33.0 190.068207 53.0 202.073105 67.0 214.075302 33.0 220.082108 53.0 221.054794 53.0 232.077499 86.0 236.0121 53.0 250.096893 53.0 274.101501 33.0 310.067413 33.0 340.125305 33.0 382.06839 33.0 400.307404 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338236 PEPMASS=699.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 538.3724 Da; putative annotation: N/A; putative formula: C38H51P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:12579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338236 SCANS=16697 52.074799 58.0 52.470299 81.0 55.018101 67.0 55.902401 82.0 56.307301 73.0 59.013199 523.0 59.579102 93.0 60.001301 57.0 60.024502 63.0 71.013298 512.0 73.028999 166.0 83.013397 120.0 84.555397 80.0 85.029099 206.0 85.498299 81.0 87.0084 87.0 89.024101 649.0 91.912804 171.0 91.915298 77.0 92.714699 72.0 94.119698 72.0 95.940102 74.0 96.469597 81.0 100.215599 66.0 101.0243 999.0 112.985497 86.0 113.024399 408.0 119.034798 112.0 125.024498 167.0 131.035202 214.0 142.621002 77.0 161.045593 286.0 170.013 79.0 171.102905 211.0 179.056198 88.0 187.4608 83.0 201.806793 78.0 237.1492 140.0 266.850403 83.0 311.883209 88.0 330.68689 92.0 353.748505 91.0 653.412781 147.0 654.414429 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338237 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 300.0617 Da; putative annotation: N/A; putative formula: C13H12N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338237 SCANS=16698 59.012501 734.0 65.260201 185.0 71.012802 250.0 85.028198 365.0 89.023102 490.0 89.141098 165.0 96.958199 627.0 101.023399 273.0 102.7323 192.0 113.022697 999.0 115.038597 184.0 131.033798 356.0 149.044296 292.0 164.6866 177.0 191.053802 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338238 PEPMASS=635.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 456.3615 Da; putative annotation: N/A; putative formula: C31H44N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B11_Apple_Apple2:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338238 SCANS=16699 59.013 999.0 68.994797 194.0 71.012901 936.0 77.282501 206.0 89.024002 961.0 101.024101 350.0 111.081398 236.0 112.985603 355.0 113.024399 244.0 119.034599 336.0 125.096901 380.0 136.1978 182.0 143.036499 187.0 174.040298 176.0 179.054993 204.0 187.097595 197.0 198.320007 193.0 223.410706 181.0 250.463196 179.0 255.233902 284.0 289.636688 191.0 301.217407 242.0 312.703003 212.0 334.347107 193.0 341.044891 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338239 PEPMASS=311.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 129.9583 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool8_20230523072411:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338239 SCANS=16700 57.163601 41.0 61.0075 40.0 119.049301 113.0 124.650299 39.0 128.471207 41.0 137.059906 999.0 146.960403 167.0 167.4263 41.0 174.956207 94.0 181.049805 579.0 185.358994 44.0 185.376297 37.0 221.012695 154.0 224.973297 50.0 224.995193 92.0 262.986786 83.0 265.003296 87.0 267.018311 46.0 283.013489 574.0 311.010712 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338240 PEPMASS=969.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4348 Da; putative annotation: N/A; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F7_684:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338240 SCANS=16701 51.0424 257.0 51.098801 247.0 58.8223 275.0 59.013 535.0 60.933399 301.0 65.052902 275.0 71.0131 654.0 72.9925 578.0 75.008102 560.0 85.028999 586.0 101.024803 398.0 113.024399 999.0 179.076904 316.0 193.036194 607.0 201.429703 325.0 933.33551 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338241 PEPMASS=211.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 26.0666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_0_tech2-neg:scan:13518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338241 SCANS=16702 67.058998 227.0 97.977898 39.0 123.180397 10.0 134.037201 22.0 135.069794 12.0 142.972305 39.0 146.031296 15.0 148.084396 69.0 151.003693 13.0 152.0448 11.0 153.007797 18.0 154.059906 83.0 155.953796 17.0 165.053207 11.0 167.041397 999.0 167.856598 80.0 170.100296 12.0 183.105698 105.0 184.034103 10.0 193.094894 82.0 194.020294 13.0 196.972595 12.0 211.100906 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338242 PEPMASS=185.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 52.0669 Da; putative annotation: N/A; putative formula: C5H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097016_n:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338242 SCANS=16703 59.012402 203.0 71.012398 37.0 71.048798 61.0 87.043602 11.0 97.064499 12.0 111.080299 20.0 115.038696 999.0 116.042198 31.0 139.111801 17.0 141.090897 282.0 142.094406 21.0 164.996307 10.0 167.106796 197.0 168.109695 12.0 183.101807 36.0 185.083405 33.0 185.117493 943.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338243 PEPMASS=361.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 194.0579 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338243 SCANS=16704 50.0051 32.0 51.752499 37.0 52.622299 35.0 56.334 35.0 59.012501 327.0 68.996803 80.0 73.391296 41.0 79.956001 476.0 80.963898 77.0 96.958603 44.0 108.020302 832.0 108.027199 65.0 108.074402 35.0 109.028297 68.0 121.064003 37.0 122.036201 58.0 123.007599 55.0 123.0439 276.0 132.020798 41.0 135.043594 55.0 150.031296 128.0 152.010193 799.0 162.066696 41.0 163.039307 49.0 166.026199 71.0 167.033798 999.0 177.054703 48.0 178.025894 230.0 193.049896 555.0 207.065796 111.0 247.060394 77.0 299.089691 58.0 317.102997 122.0 331.084015 59.0 361.053314 252.0 361.096985 270.0 361.222595 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338244 PEPMASS=381.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_136:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338244 SCANS=16705 50.0905 45.0 57.035198 33.0 59.010502 27.0 59.014198 180.0 71.010902 76.0 71.016098 80.0 72.989601 120.0 72.994904 252.0 73.031303 70.0 83.013496 40.0 85.009102 45.0 85.029198 269.0 89.022797 29.0 95.009903 48.0 95.017403 37.0 97.031998 23.0 99.011101 19.0 101.018898 39.0 101.0271 98.0 103.005402 37.0 113.024101 999.0 115.0205 403.0 125.0214 66.0 127.017998 22.0 129.016098 27.0 129.025299 19.0 131.030106 85.0 131.042404 41.0 145.024796 29.0 145.035995 26.0 157.017395 82.0 157.034302 438.0 169.030594 93.0 175.023407 55.0 178.248596 38.0 187.037094 370.0 187.058197 34.0 193.029205 81.0 193.050293 27.0 201.015198 24.0 201.032806 22.0 205.042297 77.0 205.066101 46.0 219.018799 39.0 219.044098 41.0 247.070602 61.0 277.074585 59.0 291.052002 86.0 381.054199 29.0 381.111115 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338245 PEPMASS=265.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID (delta mass: 68.0982 Da; putative annotation: N/A; putative formula: C6H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:2734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338245 SCANS=16706 89.005302 182.0 101.004097 129.0 109.027603 67.0 117.035301 139.0 119.049599 421.0 121.031502 849.0 123.005798 143.0 123.010101 285.0 133.031296 148.0 138.036804 227.0 147.042694 234.0 153.048401 358.0 153.060104 239.0 172.986298 338.0 174.993607 255.0 175.007797 595.0 177.058105 342.0 182.018799 781.0 197.049103 587.0 203.005997 275.0 219.002594 999.0 220.041794 95.0 221.090393 287.0 246.996506 303.0 264.998108 837.0 265.041809 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338246 PEPMASS=446.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 146.0223 Da; putative annotation: N/A; putative formula: C6H10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338246 SCANS=16707 78.954597 362.0 96.968697 54.0 199.004303 29.0 264.031006 20.0 282.049011 20.0 299.12851 29.0 300.050415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338247 PEPMASS=379.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 204.0787 Da; putative annotation: N/A; putative formula: C12H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338247 SCANS=16708 55.648399 111.0 57.033199 175.0 59.012501 772.0 64.778 112.0 65.586304 115.0 71.012398 382.0 72.674103 99.0 75.007301 233.0 79.955902 272.0 80.807503 98.0 80.963997 103.0 85.027901 950.0 87.007401 181.0 89.022797 282.0 96.958702 473.0 99.007401 477.0 105.977997 111.0 110.099098 122.0 113.023102 507.0 117.018204 128.0 203.070404 999.0 218.058502 246.0 228.479904 114.0 284.069702 202.0 294.184204 122.0 299.090698 157.0 373.645599 136.0 379.193909 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338248 PEPMASS=239.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 57.083 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338248 SCANS=16709 74.028099 359.0 109.067902 436.0 125.062103 125.0 139.083298 263.0 157.087494 559.0 164.073898 999.0 177.0905 222.0 179.109802 298.0 239.128204 86.0 239.139099 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338249 PEPMASS=223.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 60.0267 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_169_EF9-RtExud-NH4-Nfree-w5-12h_4__413:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338249 SCANS=16710 92.995003 61.0 116.995102 13.0 135.044296 126.0 158.986404 12.0 161.023499 106.0 162.031097 17.0 163.039093 999.0 182.986496 15.0 193.049194 30.0 202.992493 12.0 223.0271 345.0 223.059296 87.0 223.132202 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338250 PEPMASS=432.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU068753 Indapamide|4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338250 SCANS=16711 59.289398 46.0 61.679798 52.0 61.798302 53.0 63.962002 251.0 68.862503 55.0 70.229897 53.0 72.757896 51.0 74.7202 51.0 75.690804 50.0 77.002899 100.0 77.965401 273.0 78.973 148.0 79.871101 56.0 79.980904 256.0 82.6856 57.0 91.040901 53.0 92.014099 120.0 93.960197 96.0 98.931198 71.0 105.021896 346.0 106.005898 197.0 109.477203 48.0 120.009003 71.0 120.992996 176.0 126.011497 280.0 128.194397 54.0 130.832703 50.0 132.0327 999.0 141.982697 119.0 148.027405 209.0 151.990906 59.0 167.001602 74.0 168.009796 72.0 169.0168 62.0 176.121796 52.0 178.991394 68.0 188.9655 255.0 189.973404 349.0 197.001205 74.0 204.960297 121.0 211.761093 117.0 214.968796 332.0 215.953003 293.0 232.978897 223.0 254.521805 53.0 286.106689 60.0 303.113708 57.0 364.053192 463.0 366.251587 51.0 398.903015 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338251 PEPMASS=266.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 71.0369 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338251 SCANS=16712 55.0187 37.0 58.005699 53.0 58.029499 20.0 59.013599 999.0 71.013802 246.0 72.008904 66.0 72.992996 44.0 74.024696 40.0 78.959099 168.0 79.957199 21.0 80.037697 16.0 82.029701 14.0 83.013802 60.0 88.040298 296.0 89.024399 396.0 93.0457 139.0 96.9599 63.0 96.969398 123.0 100.040398 513.0 101.024399 584.0 101.031197 19.0 102.056099 535.0 102.062897 19.0 108.056396 22.0 110.072197 40.0 110.985199 15.0 115.003197 21.0 116.071602 209.0 118.050598 53.0 119.035004 597.0 124.007401 176.0 125.010902 14.0 128.0354 442.0 130.051498 16.0 130.062103 46.0 132.030304 194.0 134.047104 40.0 136.0513 21.0 137.035797 121.0 142.050797 46.0 146.046005 929.0 154.012497 90.0 154.062302 978.0 160.061798 19.0 180.066803 40.0 192.033997 19.0 247.981705 55.0 265.991608 14.0 266.027802 21.0 266.075104 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338252 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 104.0474 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A10:scan:88 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338252 SCANS=16713 50.3139 150.0 54.3615 143.0 57.033901 276.0 59.013199 999.0 66.927696 148.0 71.013199 325.0 71.917397 198.0 72.992699 208.0 75.008301 209.0 83.049698 188.0 85.029198 210.0 89.024002 423.0 96.960098 209.0 97.065498 243.0 99.008102 242.0 103.004097 247.0 103.0401 820.0 125.061203 379.0 139.002808 196.0 175.959595 190.0 195.067307 267.0 211.062103 205.0 283.047394 449.0 283.08609 420.0 283.119812 268.0 283.166901 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338253 PEPMASS=383.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 181.2655 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102RM_SKWA-24-3-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run915:scan:4479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338253 SCANS=16714 73.971497 26.0 78.212601 29.0 112.985703 86.0 120.305603 27.0 147.895996 34.0 147.904999 43.0 147.913406 76.0 147.922897 91.0 147.931702 58.0 147.939804 44.0 173.497803 30.0 180.973007 33.0 181.069397 29.0 202.078796 999.0 202.100693 149.0 248.9608 33.0 337.348297 70.0 338.350311 49.0 339.354492 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338254 PEPMASS=639.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 460.3556 Da; putative annotation: N/A; putative formula: C29H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096864_n:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338254 SCANS=16715 59.012299 999.0 63.113899 212.0 71.012299 958.0 89.023003 961.0 99.621902 288.0 101.022903 377.0 119.033897 326.0 147.932297 279.0 153.063995 303.0 158.629898 287.0 179.055405 366.0 217.870102 310.0 244.421097 287.0 468.0755 321.0 504.730713 315.0 639.422302 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338255 PEPMASS=633.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 544.3769 Da; putative annotation: N/A; putative formula: C28H49N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338255 SCANS=16716 51.649601 103.0 53.730202 108.0 59.012402 453.0 59.3419 110.0 61.5975 122.0 71.012299 390.0 72.991501 237.0 81.207703 153.0 89.022903 533.0 101.0233 194.0 108.003601 125.0 110.858902 139.0 112.984299 158.0 119.5811 147.0 125.096199 254.0 179.055405 187.0 271.227814 999.0 336.782013 136.0 339.200806 441.0 448.102814 158.0 565.447327 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338256 PEPMASS=619.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 440.3154 Da; putative annotation: N/A; putative formula: C26H40N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098494_n:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338256 SCANS=16717 57.0331 412.0 59.012402 921.0 71.012398 438.0 73.028 274.0 78.957603 503.0 79.3358 173.0 79.780098 181.0 83.048599 435.0 83.621201 195.0 85.028099 462.0 87.043701 301.0 89.022797 690.0 94.9925 196.0 95.012001 194.0 99.043602 602.0 101.023201 432.0 109.064499 246.0 113.023201 270.0 113.059097 210.0 114.208099 194.0 123.044098 261.0 139.075104 337.0 143.033493 196.0 157.086807 234.0 159.102402 311.0 161.044693 405.0 162.748398 195.0 181.048904 232.0 189.091904 659.0 197.045105 326.0 209.078903 202.0 240.326797 191.0 295.13501 999.0 373.222595 215.0 573.365906 429.0 619.317993 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338257 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 175.0641 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:4381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338257 SCANS=16718 57.392799 61.0 71.013901 132.0 73.511299 62.0 75.008904 155.0 77.632004 63.0 81.997902 59.0 85.029602 252.0 87.008904 169.0 99.009102 148.0 107.050697 157.0 108.053902 208.0 113.025101 339.0 114.028099 179.0 129.019699 87.0 136.423004 65.0 173.475098 142.0 174.057297 142.0 177.041595 999.0 178.215393 62.0 195.051895 157.0 216.029099 355.0 276.632294 63.0 283.085602 105.0 284.088013 687.0 289.091309 75.0 352.106201 934.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338258 PEPMASS=507.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 358.1023 Da; putative annotation: N/A; putative formula: C25H15N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096825_n:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338258 SCANS=16719 50.223701 78.0 51.8414 77.0 53.153301 91.0 57.0331 127.0 59.012299 880.0 68.323799 95.0 71.012299 570.0 74.674599 97.0 85.028099 120.0 89.023003 630.0 90.843597 87.0 92.168404 91.0 95.681099 85.0 97.111198 87.0 99.043999 110.0 101.022903 197.0 105.188202 97.0 107.752098 112.0 127.001801 120.0 153.053894 105.0 154.669296 111.0 193.047897 133.0 197.044693 570.0 197.080093 102.0 199.087204 163.0 235.751007 112.0 239.055206 289.0 281.040894 128.0 283.06311 144.0 295.062012 241.0 296.070312 136.0 327.122803 198.0 342.075287 237.0 343.116699 118.0 357.098297 999.0 415.372498 106.0 418.684692 103.0 507.164001 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338259 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 58.0417 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_009:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338259 SCANS=16720 57.034302 249.0 59.013599 450.0 69.035004 181.0 71.013901 227.0 73.029198 258.0 81.123299 143.0 85.029297 219.0 87.008598 999.0 103.590202 157.0 112.071404 144.0 152.679504 151.0 178.253601 223.0 186.713898 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338260 PEPMASS=277.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 128.0586 Da; putative annotation: Massbank:CE000295 Glutamine; putative formula: C5H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd_20211214132700:scan:2857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338260 SCANS=16721 58.029701 14.0 59.013802 204.0 71.011703 12.0 71.013901 175.0 72.045502 10.0 72.993103 12.0 73.029602 24.0 74.024803 26.0 82.0299 42.0 84.045601 43.0 85.029404 12.0 89.024498 219.0 98.060997 10.0 101.024498 154.0 101.072098 25.0 109.040802 63.0 113.024597 26.0 119.035103 38.0 120.012703 54.0 125.035599 31.0 127.051498 211.0 128.0354 89.0 131.035004 34.0 145.061996 999.0 149.0457 139.0 156.067001 41.0 187.072906 36.0 190.054794 37.0 217.083801 25.0 276.932007 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338261 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 324.1063 Da; putative annotation: TURANOSE; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_47_pellet-9d_3_IR02_NA_062:scan:5811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338261 SCANS=16722 55.113499 177.0 55.9258 169.0 66.958603 204.0 71.013397 273.0 71.1978 198.0 72.395401 201.0 89.024498 272.0 94.9291 220.0 99.106003 221.0 113.024597 647.0 115.664299 186.0 119.035103 222.0 119.977303 198.0 125.024902 184.0 125.363899 208.0 148.921402 198.0 161.045502 266.0 165.868393 192.0 179.055603 446.0 341.110413 309.0 433.057495 216.0 449.957489 246.0 566.298706 282.0 665.209412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338262 PEPMASS=211.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Protocatechuic aldehyde - 30.0 eV (delta mass: 74.0372 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_05_Top10_posneg:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338262 SCANS=16723 93.033997 102.0 93.0345 149.0 93.034897 136.0 93.035301 84.0 97.040001 112.0 97.040497 173.0 97.041 177.0 97.041397 115.0 108.0214 81.0 108.021896 93.0 109.028503 72.0 109.029099 115.0 109.029602 124.0 109.030197 84.0 110.035301 84.0 110.035797 121.0 110.0364 107.0 136.015198 105.0 136.016006 176.0 136.016693 213.0 136.017502 156.0 136.018204 87.0 137.022797 202.0 137.023499 372.0 137.024307 530.0 137.024994 465.0 137.025803 283.0 137.026596 114.0 151.037796 133.0 151.038696 285.0 151.039597 449.0 151.040497 471.0 151.041397 311.0 151.042297 155.0 167.071503 71.0 168.064102 127.0 168.065201 180.0 168.066193 156.0 168.0672 95.0 183.087906 78.0 183.089096 90.0 211.061798 91.0 211.063202 85.0 211.080002 244.0 211.081406 561.0 211.082901 906.0 211.084396 999.0 211.0858 685.0 211.087296 360.0 211.088699 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338263 PEPMASS=771.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 608.2992 Da; putative annotation: N/A; putative formula: C28H44N6O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338263 SCANS=16724 59.012402 80.0 64.897797 24.0 66.011597 24.0 68.474403 45.0 71.012497 176.0 73.028198 192.0 76.109001 22.0 83.012497 108.0 85.028099 39.0 89.023003 47.0 97.028297 164.0 101.023201 999.0 103.038597 70.0 113.0233 52.0 115.038498 61.0 119.033302 28.0 131.033997 29.0 137.884995 25.0 141.549393 24.0 143.034103 234.0 161.044601 954.0 163.060196 294.0 193.837708 21.0 205.071106 98.0 209.465393 21.0 214.985397 20.0 247.058502 39.0 247.082108 399.0 265.092194 104.0 297.152588 20.0 325.113892 207.0 371.118286 39.0 390.333588 27.0 444.83371 26.0 538.172119 26.0 611.456726 24.0 727.257385 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338264 PEPMASS=350.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 43.054 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_13-01:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338264 SCANS=16725 59.013199 142.0 73.040398 380.0 85.029297 113.0 85.040398 47.0 87.008598 38.0 96.960098 89.0 96.969597 45.0 99.045197 54.0 112.985703 40.0 118.066498 66.0 119.050301 115.0 121.066002 82.0 122.061401 42.0 124.077003 43.0 129.058594 42.0 130.066406 88.0 134.061203 39.0 135.045395 55.0 137.060806 57.0 138.056198 40.0 145.0504 42.0 147.045197 252.0 148.077103 104.0 150.092697 59.0 163.040695 38.0 164.054398 48.0 164.071793 231.0 181.098404 73.0 187.037796 999.0 196.0979 46.0 202.098694 460.0 203.102707 68.0 221.093903 102.0 225.089401 64.0 239.108704 39.0 243.150696 104.0 245.166199 44.0 247.0746 40.0 261.089905 300.0 263.105713 249.0 275.17691 57.0 279.172089 71.0 289.085388 54.0 291.172485 48.0 305.0802 67.0 306.160797 66.0 307.095703 320.0 308.098907 40.0 349.165894 52.0 350.150696 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338265 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cellobiose (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338265 SCANS=16726 57.0336 168.0 59.012798 552.0 69.0336 206.0 71.012901 388.0 72.991997 542.0 73.028503 753.0 75.007698 645.0 83.012901 158.0 83.048798 180.0 85.028397 394.0 87.007797 414.0 87.044098 238.0 89.023102 206.0 95.049103 267.0 97.028297 289.0 99.007698 271.0 99.043999 388.0 101.023499 307.0 109.028503 314.0 111.007797 174.0 111.044403 252.0 113.023697 302.0 113.059402 162.0 115.039001 170.0 123.043999 311.0 125.023804 168.0 127.038902 230.0 135.044403 139.0 135.080994 133.0 137.059906 364.0 139.039505 196.0 139.076004 167.0 141.054703 149.0 147.080597 142.0 149.059692 217.0 153.055405 164.0 155.033997 141.0 161.059906 170.0 163.075699 160.0 165.054901 148.0 177.054398 160.0 189.091904 229.0 203.070297 163.0 203.106094 148.0 205.122696 159.0 219.058395 999.0 221.081299 185.0 353.498199 135.0 473.14621 188.0 473.206604 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338266 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 211.0957 Da; putative annotation: N/A; putative formula: C9H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338266 SCANS=16727 59.014301 404.0 66.034103 55.0 71.013496 142.0 80.9664 61.0 81.033997 15.0 85.029602 47.0 87.009201 24.0 89.026497 119.0 91.056 72.0 101.021896 85.0 103.038597 69.0 108.041603 35.0 109.038498 35.0 113.033798 18.0 119.030602 28.0 131.066193 77.0 138.057098 79.0 148.080597 144.0 149.045303 62.0 150.054199 103.0 151.052002 197.0 162.095703 64.0 163.035706 108.0 163.057602 65.0 165.068604 65.0 166.033295 185.0 166.046997 65.0 166.090607 87.0 167.082397 44.0 180.049698 23.0 180.101501 45.0 191.009598 117.0 192.077499 47.0 210.048996 122.0 210.071701 49.0 210.088303 999.0 210.111603 61.0 224.028397 76.0 224.094498 51.0 330.077515 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338267 PEPMASS=866.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 717.2295 Da; putative annotation: N/A; putative formula: C36H31N9O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338267 SCANS=16728 71.012703 715.0 73.028397 642.0 85.028397 467.0 89.023399 483.0 101.0233 700.0 113.023499 679.0 124.542099 130.0 128.033997 340.0 131.034195 999.0 149.044403 190.0 191.056 285.0 221.210297 269.0 324.612915 156.0 395.118988 173.0 447.8992 140.0 523.370972 147.0 732.768372 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338268 PEPMASS=465.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338268 SCANS=16729 59.012699 637.0 63.4053 117.0 65.805901 129.0 71.012901 531.0 84.088898 131.0 87.008102 216.0 89.023499 999.0 101.0233 282.0 113.023903 129.0 128.034302 697.0 141.066193 215.0 143.033096 139.0 149.044998 185.0 175.859406 114.0 213.087494 180.0 221.1996 144.0 362.90509 129.0 442.174591 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338269 PEPMASS=687.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 518.1735 Da; putative annotation: N/A; putative formula: C18H22N12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:7853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338269 SCANS=16730 50.437401 24.0 54.154499 18.0 57.034401 70.0 61.988098 29.0 63.023899 43.0 65.003197 120.0 67.893799 21.0 69.466698 143.0 76.354301 30.0 76.357903 50.0 78.958702 22.0 83.013802 76.0 93.034401 23.0 102.110001 26.0 104.803703 23.0 107.013802 146.0 113.969803 22.0 125.0243 324.0 137.024902 25.0 142.144897 22.0 151.003296 328.0 152.007996 22.0 165.019394 99.0 171.045303 67.0 176.896896 21.0 177.019501 69.0 213.092606 34.0 214.099899 57.0 253.123703 59.0 281.045593 53.0 295.060394 69.0 305.043793 28.0 364.09729 49.0 365.106201 38.0 366.113495 45.0 404.129303 43.0 405.197693 26.0 414.798706 26.0 422.604004 32.0 426.540985 31.0 445.055115 114.0 461.037109 27.0 476.94809 33.0 521.16217 90.0 522.16687 37.0 563.17157 127.0 687.187073 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338270 PEPMASS=520.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 209.1056 Da; putative annotation: N/A; putative formula: C11H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:10779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338270 SCANS=16731 51.493999 38.0 52.261501 45.0 66.034302 151.0 77.275803 39.0 77.678398 41.0 83.049797 283.0 87.382896 45.0 89.023903 46.0 90.678802 40.0 91.913597 44.0 93.034401 76.0 93.199898 46.0 96.161201 48.0 101.024399 57.0 112.985703 185.0 117.070396 46.0 121.029404 281.0 123.177399 54.0 125.301903 48.0 169.014404 70.0 178.851501 51.0 179.714005 45.0 202.259705 49.0 205.086807 412.0 208.098007 135.0 248.960999 53.0 255.292603 50.0 311.128815 999.0 312.132507 260.0 327.217804 58.0 328.221588 60.0 349.927795 59.0 353.094391 48.0 370.129486 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338271 PEPMASS=513.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 168.0192 Da; putative annotation: N/A; putative formula: C4H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338271 SCANS=16732 52.596802 62.0 55.6017 58.0 57.034 63.0 59.0131 145.0 60.6749 58.0 65.777397 57.0 67.779602 64.0 68.569801 70.0 71.013298 99.0 71.556999 59.0 72.337502 59.0 74.138397 59.0 77.006699 66.0 79.515297 66.0 82.813202 62.0 83.049896 111.0 83.551399 65.0 89.024101 161.0 90.370796 63.0 101.024399 67.0 109.029701 76.0 112.985802 198.0 115.481201 75.0 116.943001 71.0 121.029701 287.0 123.009102 89.0 123.033897 76.0 125.024597 187.0 134.092102 61.0 135.045395 91.0 136.162704 74.0 138.378098 69.0 163.040497 76.0 165.055496 999.0 169.014297 326.0 174.956406 242.0 177.240707 72.0 179.071396 614.0 187.097397 96.0 188.101105 87.0 189.208893 69.0 205.086899 543.0 205.490494 86.0 292.265991 75.0 327.123901 642.0 328.126892 144.0 345.134491 723.0 346.138885 110.0 424.852203 71.0 477.177704 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338272 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-trans-Prostaglandin D2 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230621_PGH2_ox:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338272 SCANS=16733 54.438202 199.0 57.701698 200.0 72.631401 180.0 74.435204 205.0 74.799103 191.0 85.549103 203.0 100.800301 200.0 115.093903 179.0 115.329903 203.0 177.679504 207.0 189.128601 271.0 199.133102 192.0 201.015198 196.0 233.118698 358.0 240.662598 192.0 245.1548 222.0 271.206787 999.0 289.217987 403.0 293.198914 185.0 315.197113 858.0 323.846313 211.0 333.208099 397.0 340.827515 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338273 PEPMASS=431.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 88.0097 Da; putative annotation: N/A; putative formula: C2H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:8489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338273 SCANS=16734 51.368401 126.0 51.530701 118.0 51.770699 95.0 54.004902 105.0 59.0131 340.0 59.272202 121.0 59.654099 127.0 61.172501 131.0 66.379097 145.0 71.013298 363.0 74.3032 123.0 82.572304 148.0 83.049896 332.0 84.227898 143.0 85.028999 222.0 89.024101 763.0 91.914001 189.0 101.0242 364.0 105.018997 208.0 109.029503 563.0 113.024399 222.0 119.035004 382.0 121.029297 281.0 142.053497 143.0 145.029602 153.0 161.0457 217.0 163.075806 162.0 169.014206 215.0 175.039597 195.0 176.047501 182.0 187.040207 389.0 189.055099 177.0 197.015793 162.0 205.087097 233.0 211.0401 306.0 221.118393 219.0 238.965195 175.0 247.097305 388.0 265.108093 999.0 266.112396 163.0 280.154785 143.0 290.7659 134.0 297.123901 159.0 300.926788 149.0 300.998688 212.0 321.077301 520.0 324.153992 146.0 359.735199 160.0 387.144897 273.0 388.149414 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338274 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 61.0194 Da; putative annotation: N/A; putative formula: H4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338274 SCANS=16735 60.0173 359.0 71.013496 663.0 72.015602 177.0 81.039902 208.0 85.0336 128.0 87.005501 43.0 88.040199 999.0 89.024002 786.0 90.027199 307.0 96.014503 181.0 101.026001 605.0 102.028999 374.0 113.019501 320.0 113.027901 74.0 119.033798 758.0 120.023003 101.0 127.005997 157.0 141.019394 220.0 145.048599 279.0 166.046494 179.0 166.059204 179.0 170.042496 241.0 174.022995 61.0 180.052307 248.0 196.048798 130.0 261.094208 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338275 PEPMASS=497.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 304.168 Da; putative annotation: N/A; putative formula: C19H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ94_neg_1:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338275 SCANS=16736 57.033699 372.0 59.012901 789.0 71.012802 290.0 71.049301 204.0 72.992104 498.0 73.028397 497.0 75.008003 286.0 79.956398 224.0 80.964302 202.0 85.028503 347.0 87.007698 453.0 87.044098 257.0 95.0495 263.0 96.959198 532.0 97.028503 201.0 97.064903 250.0 99.043999 217.0 101.023598 206.0 107.049103 202.0 109.064499 228.0 111.007797 231.0 111.044296 169.0 111.080803 235.0 113.023499 293.0 113.060097 175.0 116.927399 597.0 123.044296 215.0 123.0802 212.0 125.023499 201.0 125.059898 170.0 137.059494 233.0 139.0755 258.0 141.055206 249.0 147.081207 202.0 151.039398 246.0 167.070496 191.0 179.107895 175.0 181.0867 172.0 187.1129 188.0 189.090607 209.0 218.171707 999.0 218.198593 253.0 303.126312 195.0 303.161804 301.0 333.170288 174.0 391.218292 219.0 453.162811 246.0 453.227112 246.0 497.153412 670.0 497.21579 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338276 PEPMASS=342.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 147.0401 Da; putative annotation: N/A; putative formula: C3HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:6499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338276 SCANS=16737 57.033901 31.0 59.013199 45.0 60.134602 11.0 71.013298 35.0 75.008202 35.0 75.732697 12.0 85.029099 136.0 87.216599 11.0 89.0242 29.0 89.534798 10.0 90.579498 12.0 90.614098 13.0 91.912697 25.0 91.915199 12.0 91.933197 11.0 92.050201 16.0 99.008598 47.0 99.229202 13.0 106.2472 10.0 107.849998 13.0 109.029602 13.0 109.978302 13.0 119.050201 360.0 119.054298 24.0 120.053703 46.0 129.019302 167.0 135.045303 53.0 136.040405 148.0 145.867203 13.0 148.521606 12.0 159.029694 34.0 161.024399 78.0 163.030502 14.0 163.031799 14.0 163.039993 999.0 164.043503 211.0 165.046204 14.0 173.314102 14.0 177.040497 87.0 179.035294 20.0 181.050507 26.0 181.697296 14.0 195.050995 304.0 195.059601 22.0 196.054596 41.0 233.009705 22.0 303.071198 14.0 312.016602 14.0 341.087585 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338277 PEPMASS=483.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 142.0115 Da; putative annotation: N/A; putative formula: C5H7N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338277 SCANS=16738 71.012604 375.0 72.991898 216.0 78.957901 65.0 85.028397 261.0 87.007599 285.0 89.023201 973.0 96.044403 551.0 99.0075 137.0 101.023399 458.0 103.002602 363.0 111.007599 184.0 112.986603 66.0 113.023201 298.0 115.002701 302.0 115.039001 60.0 119.033798 440.0 128.033798 124.0 128.958206 71.0 129.018295 208.0 131.033707 133.0 133.013306 999.0 139.005798 138.0 140.0103 49.0 141.018097 135.0 142.013504 308.0 142.997192 122.0 143.0336 146.0 145.012695 168.0 149.044495 234.0 158.044907 263.0 159.029099 190.0 161.008499 225.0 161.044998 71.0 170.969803 47.0 171.945908 166.0 179.055405 393.0 182.969406 146.0 191.0186 269.0 202.035995 215.0 252.960602 69.0 263.05719 128.0 292.913788 50.0 292.954895 45.0 311.098206 174.0 335.040588 53.0 338.894287 51.0 341.110596 282.0 348.924011 47.0 378.918701 47.0 483.120209 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338278 PEPMASS=433.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 76.019 Da; putative annotation: N/A; putative formula: CH5N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P81:scan:24757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338278 SCANS=16739 217.161407 548.0 277.147186 653.0 297.142303 959.0 298.156708 685.0 315.159607 564.0 357.165009 185.0 357.174011 387.0 371.204407 105.0 373.60849 81.0 390.302795 500.0 391.245087 81.0 433.191406 999.0 433.313812 234.0 433.333588 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338279 PEPMASS=361.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 164.0556 Da; putative annotation: N/A; putative formula: C4H12N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_1:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338279 SCANS=16740 59.009998 58.0 62.027802 22.0 66.195099 27.0 71.009499 42.0 73.580704 23.0 85.237099 25.0 89.019203 50.0 102.9422 33.0 103.915001 31.0 116.016602 29.0 119.029099 37.0 123.002899 313.0 124.006203 245.0 125.0075 36.0 137.054092 146.0 138.025894 322.0 139.029007 233.0 139.824799 30.0 153.048798 192.0 154.052307 137.0 166.991699 59.0 182.014404 222.0 183.017807 166.0 184.018494 41.0 197.037399 775.0 198.040695 999.0 199.042099 165.0 199.933304 305.0 240.958405 29.0 290.212006 33.0 360.088196 147.0 360.996613 32.0 361.096191 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338280 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 131.0585 Da; putative annotation: N/A; putative formula: C5H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338280 SCANS=16741 58.004601 69.0 58.005001 173.0 58.005501 236.0 58.005901 190.0 58.006302 108.0 58.0289 108.0 58.0294 129.0 58.0298 110.0 58.030201 66.0 59.012199 213.0 59.012699 524.0 59.0131 867.0 59.0135 999.0 59.014 700.0 59.0144 372.0 59.014801 98.0 71.012199 187.0 71.012802 381.0 71.013397 582.0 71.013901 555.0 71.014503 346.0 71.015099 154.0 72.991302 112.0 72.991898 274.0 72.9925 452.0 72.993103 514.0 72.993698 357.0 72.994301 189.0 89.0233 68.0 89.024101 101.0 89.024902 104.0 89.025703 74.0 100.037201 73.0 100.0382 249.0 100.039101 493.0 100.0401 740.0 100.041 698.0 100.042 436.0 100.0429 190.0 101.021698 89.0 101.022697 231.0 101.023598 389.0 101.024597 449.0 101.025597 316.0 101.026497 171.0 119.0327 89.0 119.033897 192.0 119.035202 236.0 119.0364 168.0 119.037598 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338281 PEPMASS=408.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Acetylmorphine (delta mass: 82.0632 Da; putative annotation: N/A; putative formula: C3H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:9500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338281 SCANS=16742 59.012402 134.0 70.176697 13.0 78.957802 29.0 79.9562 25.0 114.981796 264.0 141.015198 103.0 152.9944 59.0 221.519501 12.0 244.136002 731.0 245.140198 24.0 266.119507 22.0 325.183197 10.0 326.139313 999.0 326.184814 96.0 327.142303 45.0 372.226807 99.0 408.204315 291.0 408.298096 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338282 PEPMASS=995.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 664.3207 Da; putative annotation: N/A; putative formula: C33H48N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3033:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338282 SCANS=16743 122.037201 27.0 123.044403 93.0 137.059006 20.0 207.101807 32.0 243.102097 583.0 244.104507 24.0 331.155212 999.0 332.157806 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338283 PEPMASS=590.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 249.0857 Da; putative annotation: N/A; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338283 SCANS=16744 50.804001 62.0 54.301701 58.0 55.000198 66.0 63.1759 69.0 65.083801 71.0 73.038498 64.0 74.168297 68.0 89.024002 93.0 99.800797 72.0 111.710999 66.0 112.973396 86.0 113.024597 117.0 119.034897 144.0 135.960007 79.0 142.050797 87.0 161.044907 166.0 167.9422 91.0 179.055801 999.0 193.095901 74.0 202.703003 82.0 221.067093 312.0 281.088409 451.0 310.487793 78.0 333.805206 79.0 341.108795 297.0 383.120087 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338284 PEPMASS=469.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 275.9788 Da; putative annotation: N/A; putative formula: C5H8O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338284 SCANS=16745 50.8535 33.0 55.948299 34.0 56.900398 36.0 58.681198 36.0 59.013599 124.0 67.111603 41.0 71.013702 130.0 71.2873 44.0 72.992897 174.0 76.3507 45.0 78.918701 466.0 80.783501 50.0 81.502502 45.0 85.029297 292.0 89.0243 116.0 95.013702 115.0 103.003601 134.0 113.0243 999.0 131.034897 75.0 169.065796 252.0 175.025604 105.0 193.035202 676.0 234.794205 45.0 429.708496 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338285 PEPMASS=469.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 276.1723 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338285 SCANS=16746 57.0336 162.0 57.034 237.0 57.034401 216.0 57.034801 131.0 59.013302 163.0 71.012497 313.0 71.0131 542.0 71.013603 714.0 71.014198 567.0 71.014801 331.0 72.9916 249.0 72.992104 480.0 72.992699 708.0 72.993301 651.0 72.993896 399.0 72.994499 168.0 75.008301 140.0 85.027802 220.0 85.028603 417.0 85.029297 602.0 85.030098 531.0 85.0308 322.0 85.031601 131.0 87.008499 142.0 87.0093 131.0 96.958099 141.0 96.959 267.0 96.9599 388.0 96.9608 347.0 96.9617 210.0 99.008598 188.0 99.009598 187.0 103.003601 169.0 103.004601 156.0 113.022102 372.0 113.023201 697.0 113.0243 999.0 113.025497 879.0 113.026604 537.0 113.027802 222.0 145.122192 138.0 145.123901 175.0 175.024994 174.0 175.027206 140.0 193.029495 183.0 193.031998 387.0 193.0345 598.0 193.037094 582.0 193.039597 372.0 193.042206 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338286 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 146.0739 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338286 SCANS=16747 57.0336 208.0 59.012901 999.0 69.033203 202.0 71.0131 360.0 72.992203 853.0 73.028503 984.0 75.007797 404.0 83.049103 280.0 85.028503 622.0 87.007797 570.0 87.044098 243.0 97.028603 671.0 99.008102 320.0 99.044296 415.0 101.023598 383.0 107.0494 214.0 109.028603 416.0 109.064499 270.0 111.007896 337.0 111.044502 395.0 113.023598 405.0 115.920197 256.0 123.044403 589.0 125.060204 258.0 125.872398 216.0 129.018204 273.0 135.044403 254.0 137.060104 293.0 139.039703 418.0 139.075699 238.0 143.034103 203.0 151.039398 276.0 151.076096 301.0 160.8414 380.0 161.097 202.0 162.838806 378.0 163.076599 307.0 165.055298 217.0 167.070496 294.0 175.076004 225.0 177.054794 250.0 177.090393 213.0 179.071594 201.0 189.0914 239.0 191.108505 226.0 193.085297 240.0 225.748001 272.0 225.770798 228.0 451.159698 236.0 487.189087 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338287 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 306.1476 Da; putative annotation: N/A; putative formula: C18H26S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338287 SCANS=16748 55.018101 238.0 57.0336 322.0 59.012901 861.0 69.033501 244.0 71.013 412.0 72.992302 999.0 73.028702 943.0 75.007797 694.0 81.0336 251.0 83.013 283.0 83.049599 236.0 85.028503 576.0 87.007698 690.0 87.044296 380.0 97.028603 736.0 99.007599 237.0 99.044197 479.0 101.023598 491.0 107.049301 274.0 109.028999 401.0 109.064598 337.0 111.044296 255.0 113.023102 433.0 113.059998 317.0 116.927399 283.0 123.044098 527.0 125.023102 342.0 125.0597 346.0 126.904198 492.0 127.039299 425.0 135.044693 289.0 137.059998 407.0 139.075699 283.0 151.075104 283.0 153.054993 293.0 155.070404 267.0 160.841705 416.0 162.838303 361.0 165.055099 276.0 175.074799 232.0 177.053299 255.0 177.090393 239.0 193.0867 242.0 205.086395 320.0 215.1082 332.0 222.278 717.0 229.084595 254.0 305.137909 270.0 421.194092 250.0 499.174713 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338288 PEPMASS=288.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.9891 Da; putative annotation: N/A; putative formula: CN5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:3935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338288 SCANS=16749 57.0331 30.0 59.012402 493.0 71.012299 60.0 74.005501 28.0 74.023102 45.0 75.007202 187.0 76.978401 125.0 78.957397 37.0 85.027901 307.0 87.007103 58.0 88.038902 20.0 89.022697 50.0 91.0205 44.0 95.012199 108.0 96.968102 31.0 99.007103 175.0 100.038696 58.0 101.022102 26.0 103.002197 74.0 111.006599 25.0 112.038696 37.0 113.022697 999.0 115.001701 24.0 116.926804 23.0 117.017601 87.0 124.005699 87.0 128.0336 223.0 129.017899 42.0 130.085495 42.0 157.012207 48.0 173.985703 37.0 175.022995 295.0 203.970001 30.0 206.011002 163.0 208.059601 28.0 209.907898 27.0 220.062897 21.0 227.919601 22.0 227.970505 37.0 228.016495 19.0 234.999695 27.0 243.994598 31.0 244.128601 21.0 253.010803 498.0 253.082108 42.0 287.985687 28.0 288.018005 20.0 288.075714 29.0 288.105988 72.0 288.153809 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338289 PEPMASS=839.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 666.2212 Da; putative annotation: N/A; putative formula: C30H50O6S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:5507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338289 SCANS=16750 59.013302 79.0 65.039001 27.0 71.013397 186.0 72.9925 36.0 81.034103 41.0 83.049797 126.0 85.029297 48.0 87.008499 31.0 89.0242 171.0 93.034401 999.0 95.013603 37.0 101.024498 113.0 109.029404 237.0 111.045197 467.0 113.0243 78.0 119.035004 52.0 137.024399 873.0 143.034393 12.0 155.035095 840.0 161.045303 29.0 179.056198 124.0 221.066803 61.0 305.996613 11.0 323.098114 12.0 335.098389 730.0 341.108307 19.0 443.785614 11.0 503.161713 430.0 839.259827 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338290 PEPMASS=456.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338290 SCANS=16751 59.012199 124.0 266.155487 11.0 271.040985 10.0 284.048004 19.0 299.071198 10.0 308.164612 21.0 310.144806 155.0 324.160614 70.0 328.110809 903.0 329.118103 12.0 346.121185 59.0 388.131989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338291 PEPMASS=415.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 236.0797 Da; putative annotation: N/A; putative formula: C11H12N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338291 SCANS=16752 56.184299 13.0 57.336498 14.0 71.410599 12.0 74.769402 12.0 79.261703 12.0 81.508904 13.0 82.7444 12.0 87.514801 14.0 108.596199 12.0 133.027802 18.0 135.044098 634.0 148.955795 39.0 161.0233 354.0 161.060104 17.0 167.492203 16.0 174.956497 18.0 179.034103 999.0 202.862 15.0 209.423294 15.0 235.061401 39.0 250.919006 22.0 253.071701 354.0 278.914886 101.0 343.591797 15.0 371.094696 342.0 385.074097 14.0 415.103912 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338292 PEPMASS=394.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 201.1004 Da; putative annotation: N/A; putative formula: C9H15NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338292 SCANS=16753 57.296001 121.0 58.029099 207.0 59.012798 387.0 71.012703 431.0 72.992104 308.0 73.028603 244.0 75.007599 347.0 82.028503 116.0 83.012497 153.0 83.165497 122.0 85.028397 563.0 87.007797 306.0 89.023598 142.0 90.728104 128.0 96.959297 182.0 100.039398 438.0 101.023499 194.0 102.054802 153.0 103.919296 156.0 112.039299 502.0 113.023499 284.0 126.055 328.0 127.038399 239.0 127.869598 160.0 128.034805 203.0 154.050003 352.0 177.075302 172.0 218.102402 253.0 222.6297 245.0 242.082199 146.0 318.107513 148.0 394.129791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338293 PEPMASS=340.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 147.0319 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338293 SCANS=16754 59.012299 432.0 60.286999 85.0 63.009602 89.0 71.0121 223.0 72.9916 306.0 73.028 136.0 75.007202 145.0 85.028099 278.0 87.007103 282.0 87.966904 96.0 89.022598 159.0 90.506104 90.0 103.002602 194.0 113.023003 397.0 115.085701 100.0 146.023499 999.0 164.034302 608.0 164.071304 112.0 176.035004 310.0 193.034195 185.0 274.252991 89.0 340.067688 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338294 PEPMASS=295.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 115.9439 Da; putative annotation: N/A; putative formula: H-2N4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_1_C18neg:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338294 SCANS=16755 59.012402 189.0 61.008801 50.0 61.9869 41.0 71.012398 108.0 72.9916 42.0 75.007202 155.0 78.957497 284.0 80.963799 36.0 83.012398 33.0 85.028 123.0 87.001801 30.0 87.007202 621.0 88.039101 38.0 89.022797 181.0 92.926498 610.0 94.923599 453.0 96.920898 82.0 96.958603 999.0 96.967598 99.0 97.028198 37.0 98.059502 117.0 98.954399 46.0 99.007301 58.0 100.038902 50.0 101.0037 34.0 101.022797 74.0 111.018501 99.0 113.022797 42.0 118.940697 51.0 124.005997 59.0 127.050201 32.0 129.018005 43.0 131.033707 77.0 132.028702 62.0 135.028503 344.0 138.969299 590.0 145.096695 31.0 147.045807 48.0 154.061096 53.0 161.025101 97.0 161.044403 229.0 170.044998 55.0 176.899002 77.0 179.055206 652.0 180.059006 36.0 180.980606 121.0 191.055099 139.0 195.050903 84.0 198.990997 440.0 279.053314 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338295 PEPMASS=262.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 89.0112 Da; putative annotation: N/A; putative formula: C2H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338295 SCANS=16756 54.458 32.0 56.944199 33.0 58.311001 35.0 59.012901 47.0 68.148804 39.0 73.028702 137.0 74.024002 103.0 75.008102 55.0 83.738602 40.0 85.0289 461.0 87.008202 86.0 88.003502 166.0 88.946503 39.0 88.987503 649.0 89.023903 411.0 91.914001 79.0 93.034103 210.0 96.009003 42.0 96.045097 661.0 96.887398 38.0 96.9599 52.0 97.029198 119.0 97.048599 66.0 99.008301 75.0 101.624298 43.0 102.055702 294.0 105.018997 89.0 108.054199 41.0 111.044899 242.0 115.003601 76.0 128.035095 94.0 129.019196 189.0 130.087097 51.0 137.024094 112.0 140.035507 74.0 142.014496 70.0 146.045502 50.0 155.034897 121.0 158.0457 110.0 160.666199 43.0 165.040207 56.0 173.045303 999.0 173.056793 49.0 174.048706 81.0 174.076904 159.0 213.573593 39.0 218.895294 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338296 PEPMASS=725.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 466.1014 Da; putative annotation: N/A; putative formula: C16H26N4O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1025:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338296 SCANS=16757 96.960098 808.0 101.024498 11.0 138.970795 129.0 150.970703 17.0 152.011597 38.0 164.986298 12.0 167.035095 42.0 168.981201 11.0 180.9814 12.0 202.078796 86.0 222.991806 30.0 241.002396 443.0 409.044403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338297 PEPMASS=330.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Gln (delta mass: 71.985 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:3169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338297 SCANS=16758 83.0597 53.0 84.0439 59.0 108.713898 54.0 109.0392 65.0 115.002296 97.0 127.050003 642.0 128.033798 92.0 129.102005 684.0 130.086105 123.0 139.038101 76.0 139.086105 109.0 140.070007 103.0 145.060898 335.0 148.9897 84.0 150.441895 58.0 166.751694 61.0 196.144699 999.0 200.060699 80.0 201.119797 60.0 214.155502 164.0 222.124298 191.0 224.139999 68.0 240.135193 439.0 258.145905 953.0 268.130615 168.0 286.141205 422.0 330.067688 116.0 330.129395 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338298 PEPMASS=278.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 143.2287 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_3HRS_C_LIPID_167_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338298 SCANS=16759 135.014694 999.0 176.080994 367.0 180.152802 128.0 190.143494 95.0 218.087601 255.0 219.251602 375.0 220.130096 611.0 234.268997 435.0 235.254395 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338299 PEPMASS=650.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 471.3717 Da; putative annotation: N/A; putative formula: C30H49NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F6:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338299 SCANS=16760 58.7635 129.0 59.0131 540.0 65.530502 151.0 65.579399 157.0 71.013298 409.0 89.0243 999.0 101.024696 182.0 115.469704 186.0 119.035202 338.0 145.627701 164.0 173.241898 163.0 179.055695 210.0 210.386398 163.0 361.984314 179.0 478.065491 193.0 503.817688 221.0 504.905792 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338300 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:CE000299 Glutamine (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060084:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338300 SCANS=16761 109.040802 21.0 127.0513 123.0 128.035294 26.0 131.481903 11.0 131.4879 12.0 131.494705 14.0 131.503403 31.0 131.509201 12.0 131.512497 14.0 131.519104 16.0 131.5271 15.0 131.531799 12.0 145.061798 999.0 146.064896 14.0 263.103394 237.0 264.107391 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338301 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060101:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338301 SCANS=16762 75.8041 11.0 93.877602 11.0 104.255997 11.0 109.809601 12.0 118.786697 14.0 121.9776 12.0 124.375099 12.0 126.085197 11.0 131.430695 17.0 131.442093 12.0 131.451996 24.0 131.463699 24.0 131.469803 16.0 131.4758 22.0 131.486893 23.0 131.500397 41.0 131.506897 12.0 131.509003 14.0 131.619995 14.0 131.751297 14.0 138.294098 14.0 154.467407 10.0 156.9534 11.0 163.039993 70.0 178.761597 11.0 182.205597 11.0 183.523499 11.0 185.676697 12.0 192.8759 12.0 205.050598 128.0 217.050705 26.0 233.111404 11.0 235.061005 999.0 265.071594 572.0 269.951508 14.0 276.598694 13.0 279.8797 11.0 295.082397 20.0 307.045807 13.0 307.081604 59.0 316.295898 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338302 PEPMASS=327.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 134.0371 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_54_T10_NEG:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338302 SCANS=16763 59.012901 61.0 59.013302 80.0 59.013802 75.0 71.012199 223.0 71.012802 417.0 71.013298 592.0 71.013901 519.0 71.014503 319.0 71.014999 137.0 72.9916 166.0 72.992104 316.0 72.992699 461.0 72.993301 417.0 72.993896 253.0 72.994499 101.0 85.027702 215.0 85.028397 431.0 85.029099 648.0 85.0299 592.0 85.030602 362.0 85.031403 155.0 95.013901 60.0 99.009102 62.0 103.002403 73.0 103.003403 98.0 103.004402 96.0 103.005402 68.0 113.0205 66.0 113.021599 299.0 113.022797 641.0 113.023903 999.0 113.025002 980.0 113.026199 625.0 113.027298 290.0 113.028397 88.0 133.013901 87.0 133.015396 101.0 133.0168 83.0 175.022003 70.0 175.0242 87.0 175.026398 73.0 193.031204 159.0 193.033798 280.0 193.036301 350.0 193.038895 256.0 193.041397 139.0 266.147614 64.0 266.151703 74.0 266.155792 60.0 281.274506 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338303 PEPMASS=741.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 580.3421 Da; putative annotation: N/A; putative formula: C29H44N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8435:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338303 SCANS=16764 85.026802 56.0 91.653702 28.0 95.008003 58.0 101.0242 178.0 113.022499 106.0 128.044205 28.0 137.023407 52.0 159.026001 157.0 161.044296 521.0 167.075195 36.0 175.037094 47.0 205.027893 29.0 263.069 63.0 273.098206 53.0 314.761597 13.0 322.96579 21.0 333.48349 36.0 334.138489 48.0 345.242706 26.0 350.430908 14.0 366.192413 21.0 369.05481 32.0 379.040405 14.0 471.2836 26.0 483.268799 35.0 489.287415 73.0 490.104004 24.0 497.288513 184.0 497.328888 95.0 515.27948 20.0 555.782227 29.0 571.238586 53.0 627.31427 25.0 645.347595 62.0 646.331787 32.0 651.341919 126.0 659.344971 999.0 660.336121 73.0 664.134521 33.0 675.910583 21.0 676.271118 18.0 677.348999 451.0 677.413391 23.0 678.353516 62.0 695.367126 376.0 695.422974 106.0 696.353821 34.0 741.385925 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338304 PEPMASS=432.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 214.0527 Da; putative annotation: N/A; putative formula: C7H10N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N8_neg_1:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338304 SCANS=16765 52.489399 62.0 59.012798 94.0 69.137299 67.0 71.012703 101.0 77.626503 59.0 79.956596 69.0 87.007599 98.0 90.8218 68.0 96.958702 85.0 97.028397 94.0 101.014801 72.0 101.022499 106.0 104.752701 72.0 113.023499 232.0 113.749802 61.0 117.897202 67.0 126.904297 153.0 143.034393 543.0 156.172302 56.0 218.936798 237.0 218.962204 150.0 271.875488 70.0 303.150787 88.0 359.030304 323.0 361.028198 334.0 395.004791 361.0 397.004913 999.0 432.98111 182.0 433.194214 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338305 PEPMASS=807.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 142.0237 Da; putative annotation: N/A; putative formula: C2H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:5982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338305 SCANS=16766 58.005199 58.0 59.013199 999.0 61.204399 62.0 67.142097 70.0 70.523201 69.0 71.013298 831.0 72.992401 89.0 85.029198 96.0 87.008499 271.0 89.024002 592.0 97.952599 64.0 101.0242 617.0 113.024498 382.0 119.035004 87.0 125.023598 148.0 141.016907 469.0 141.403107 64.0 141.996704 56.0 143.035202 103.0 153.016495 307.0 161.045197 84.0 165.017303 136.0 174.236099 66.0 179.055206 91.0 193.479004 61.0 221.066406 127.0 243.048096 257.0 251.980194 66.0 258.102692 72.0 383.122314 139.0 405.101898 125.0 565.8078 75.0 615.037415 68.0 665.215881 667.0 687.194214 929.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338306 PEPMASS=308.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-3-(trifluoromethyl)benzoic acid (delta mass: 105.9654 Da; putative annotation: N/A; putative formula: C2H5O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:5926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338306 SCANS=16767 58.8242 44.0 67.8657 43.0 68.767403 43.0 68.994598 63.0 84.9897 524.0 86.987701 70.0 92.994904 48.0 104.952599 204.0 105.4011 42.0 108.989601 54.0 112.984703 218.0 115.9188 57.0 116.927902 42.0 118.992996 45.0 119.161102 40.0 132.989594 46.0 154.991394 59.0 173.977905 126.0 176.996399 78.0 178.992294 73.0 192.989197 63.0 202.992706 101.0 204.966705 55.0 204.988998 999.0 214.993805 51.0 216.9888 116.0 218.988297 65.0 220.983902 68.0 221.365707 121.0 221.389694 87.0 222.981003 78.0 224.995697 275.0 226.991699 46.0 240.990097 152.0 242.986694 232.0 244.983704 150.0 250.994003 58.0 266.987701 49.0 268.985504 131.0 270.983185 149.0 288.98999 137.0 290.986298 314.0 303.29071 47.0 308.980896 196.0 309.172302 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338307 PEPMASS=823.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 644.2884 Da; putative annotation: N/A; putative formula: C40H40N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338307 SCANS=16768 54.505199 171.0 59.012901 823.0 69.472603 233.0 71.0131 579.0 74.360603 161.0 74.606201 160.0 85.028603 197.0 85.226799 145.0 89.023804 395.0 101.0242 652.0 115.806999 175.0 120.662804 213.0 127.661499 212.0 151.065094 183.0 179.055893 423.0 260.973206 207.0 387.783203 226.0 400.243286 246.0 668.820618 205.0 744.396179 242.0 777.341919 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338308 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 82.0418 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338308 SCANS=16769 57.033501 233.0 59.012798 291.0 71.012802 116.0 72.991997 101.0 73.028397 149.0 83.049202 126.0 85.028503 175.0 87.007698 999.0 87.043999 47.0 89.023201 43.0 95.049103 81.0 97.064796 200.0 99.044098 363.0 101.023201 54.0 103.002296 79.0 109.064796 80.0 111.043999 170.0 111.080704 101.0 113.023201 73.0 113.0597 97.0 115.038498 50.0 125.060799 45.0 125.096001 87.0 127.0392 198.0 127.075203 69.0 129.054901 53.0 135.080399 66.0 137.059601 65.0 141.054901 58.0 145.049606 74.0 153.054794 54.0 153.091202 249.0 155.070908 102.0 157.050095 64.0 157.086807 46.0 161.044601 201.0 171.065994 108.0 171.1017 132.0 197.082108 228.0 199.061096 103.0 199.096497 41.0 201.075607 117.0 215.091797 220.0 220.845093 252.0 222.842102 437.0 223.433105 54.0 241.072296 113.0 241.107498 79.0 259.082092 564.0 259.118103 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338309 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 4.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S087:scan:3697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338309 SCANS=16770 101.023804 97.0 111.082001 91.0 128.036102 44.0 131.035797 22.0 142.047302 46.0 151.048401 24.0 161.0513 98.0 165.040695 74.0 168.081207 469.0 173.081604 101.0 179.0578 308.0 192.012802 53.0 201.023605 109.0 211.052002 84.0 211.999298 28.0 230.908493 29.0 282.057892 129.0 295.085388 33.0 300.085205 133.0 308.075806 101.0 317.087799 103.0 340.089386 214.0 341.086609 107.0 341.110596 999.0 342.015106 213.0 342.114014 444.0 343.114685 143.0 345.026398 107.0 345.220612 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338310 PEPMASS=515.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 322.1331 Da; putative annotation: N/A; putative formula: C20H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:5928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338310 SCANS=16771 50.5742 27.0 52.608601 29.0 59.012299 83.0 62.751701 30.0 64.405502 28.0 65.0644 34.0 69.617104 34.0 72.991302 36.0 75.924797 34.0 83.527802 31.0 85.027802 37.0 101.022903 42.0 113.023102 61.0 134.035706 201.0 160.015305 194.0 175.039093 999.0 193.049805 520.0 235.060699 73.0 273.744202 36.0 455.15799 413.0 473.166199 183.0 515.184021 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338311 PEPMASS=296.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLACETATE"" (delta mass: 129.9573 Da; putative annotation: N/A; putative formula: C2H-1N2O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096967_n:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338311 SCANS=16772 50.456299 70.0 51.124599 85.0 56.671398 81.0 71.8284 87.0 74.331001 91.0 75.9842 96.0 76.187599 87.0 79.262299 99.0 91.102203 91.0 91.670601 109.0 108.021103 108.0 110.986603 97.0 123.043503 168.0 147.633499 85.0 152.011093 154.0 161.080795 142.0 167.033905 999.0 194.959702 102.0 202.202805 101.0 216.503403 94.0 229.107498 131.0 268.99881 528.0 281.969513 145.0 296.992401 560.0 297.100403 371.0 297.241699 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338312 PEPMASS=1403.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 702.7743 Da; putative annotation: N/A; putative formula: C48H98N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:SA-1:scan:3940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338312 SCANS=16773 253.217499 198.0 254.220993 44.0 255.233093 107.0 281.248993 999.0 281.258087 20.0 282.251587 167.0 283.264008 27.0 290.088593 45.0 319.566315 20.0 324.785797 21.0 382.15799 20.0 389.2099 77.0 390.213409 47.0 391.225006 57.0 392.227997 26.0 407.219788 50.0 417.23999 60.0 418.27359 25.0 435.251587 23.0 436.284302 56.0 483.295502 21.0 639.440125 24.0 645.449524 26.0 671.464417 48.0 672.469482 63.0 673.477112 45.0 674.486816 39.0 698.841492 26.0 698.871216 34.0 700.530396 314.0 701.531677 36.0 754.099121 28.0 1147.562744 23.0 1402.976074 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338313 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL VANILLATE (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:8821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338313 SCANS=16774 55.360199 76.0 56.565201 76.0 57.657001 74.0 59.012699 274.0 60.992001 122.0 62.152901 95.0 71.012802 194.0 72.992104 140.0 74.989601 177.0 77.742599 75.0 80.229202 79.0 85.028397 102.0 87.007599 198.0 88.986801 260.0 89.0233 114.0 91.2369 82.0 93.000198 164.0 93.033501 298.0 96.987602 378.0 99.0075 138.0 106.972 94.0 117.114304 79.0 117.128304 86.0 120.307602 83.0 121.028297 234.0 128.966797 189.0 129.018204 478.0 135.044098 122.0 143.315506 81.0 147.029007 96.0 149.008499 175.0 149.0233 475.0 150.9617 578.0 164.046799 206.0 165.018005 92.0 177.0392 199.0 193.013306 345.0 208.036896 621.0 213.896805 94.0 220.442596 115.0 223.027603 999.0 223.060699 217.0 223.133194 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338314 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 286.179 Da; putative annotation: N/A; putative formula: C16H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098399_n:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338314 SCANS=16775 52.736599 83.0 54.5681 77.0 56.452 79.0 59.012501 648.0 63.361599 75.0 68.2285 83.0 71.012604 456.0 81.1334 93.0 85.028099 157.0 89.022903 999.0 99.007401 272.0 101.022903 416.0 113.023102 147.0 115.691803 97.0 119.033501 167.0 121.028198 145.0 125.022903 150.0 131.033905 161.0 145.085907 152.0 149.0448 376.0 153.091995 86.0 171.101395 108.0 174.954102 104.0 183.875397 93.0 199.644394 101.0 205.403107 95.0 305.86499 102.0 362.369385 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338315 PEPMASS=489.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 342.119 Da; putative annotation: N/A; putative formula: C22H18N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338315 SCANS=16776 34.9688 11.0 36.965302 11.0 57.032299 21.0 59.010502 32.0 85.028099 21.0 101.0215 32.0 102.052399 11.0 103.0401 11.0 129.018906 217.0 146.044296 11.0 146.588303 11.0 147.025894 999.0 147.566605 11.0 148.027893 42.0 380.984802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338316 PEPMASS=481.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 302.0607 Da; putative annotation: N/A; putative formula: C8H18N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338316 SCANS=16777 45.0 38.0 59.011902 550.0 71.015198 152.0 73.0271 38.0 83.009804 76.0 85.032303 114.0 87.007004 76.0 89.018898 469.0 97.026398 38.0 99.002098 38.0 101.021698 152.0 103.398697 33.0 111.010696 33.0 113.020203 822.0 116.967003 38.0 119.032501 114.0 126.999702 190.0 131.033401 76.0 139.019806 38.0 141.013702 999.0 143.0336 76.0 149.040207 76.0 153.0177 76.0 157.010605 38.0 159.031601 38.0 161.045898 264.0 168.987 38.0 171.015396 76.0 179.054596 190.0 180.991104 38.0 187.009201 76.0 195.016998 76.0 201.030899 76.0 213.037094 76.0 217.020706 76.0 225.024597 38.0 241.011093 38.0 243.039993 38.0 253.021606 38.0 261.056091 38.0 271.029388 152.0 273.04599 152.0 301.040985 76.0 315.075287 38.0 318.983887 33.0 331.058807 38.0 333.069214 114.0 361.062103 76.0 421.073303 38.0 480.968506 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338317 PEPMASS=460.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 311.1453 Da; putative annotation: N/A; putative formula: C10H17N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338317 SCANS=16778 55.018002 28.0 57.033501 20.0 59.012901 262.0 60.016499 20.0 61.987499 35.0 68.994904 34.0 71.013199 379.0 72.016296 55.0 72.9925 13.0 73.028603 215.0 75.007797 19.0 83.013496 71.0 84.016098 14.0 85.0289 185.0 86.000198 15.0 86.031998 21.0 87.008301 12.0 89.0242 152.0 94.212997 12.0 94.494598 12.0 95.013397 23.0 97.029404 21.0 99.0084 85.0 101.024498 362.0 102.027702 69.0 112.985901 72.0 113.024597 164.0 114.027298 34.0 115.7183 13.0 119.034897 25.0 125.0243 20.0 131.035202 26.0 138.542206 13.0 141.066498 21.0 148.084793 17.0 152.012207 18.0 161.046402 22.0 162.518097 15.0 165.093002 626.0 166.095596 521.0 175.097397 32.0 327.1474 180.0 328.148895 660.0 459.188293 57.0 460.188812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338318 PEPMASS=475.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 35.9735 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338318 SCANS=16779 134.036499 50.0 135.046295 27.0 149.060303 122.0 263.142212 12.0 274.097687 51.0 275.103607 17.0 289.120087 525.0 290.120392 31.0 424.151489 15.0 424.172089 31.0 437.78949 17.0 439.189392 999.0 439.229309 14.0 440.191986 92.0 457.304199 12.0 460.160706 39.0 460.183899 12.0 475.186615 79.0 475.26059 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338319 PEPMASS=385.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 192.0514 Da; putative annotation: N/A; putative formula: C5H4N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338319 SCANS=16780 120.994698 25.0 121.031403 19.0 134.037796 185.0 134.050201 23.0 135.049103 10.0 136.050095 27.0 137.025299 10.0 146.0354 10.0 149.020493 11.0 149.028397 18.0 149.060303 109.0 150.060699 11.0 162.029297 28.0 164.032394 28.0 178.028107 239.0 179.033005 39.0 193.050598 999.0 193.086899 17.0 194.054398 49.0 223.082794 22.0 239.070297 33.0 239.086594 13.0 250.062698 18.0 251.080994 34.0 253.096405 18.0 264.088196 19.0 267.058594 12.0 267.072388 19.0 282.091614 48.0 283.053986 49.0 298.076813 20.0 298.096191 37.0 299.100311 22.0 311.059387 43.0 314.107086 31.0 326.080688 57.0 341.094788 32.0 385.096588 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338320 PEPMASS=332.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Glu (delta mass: 99.047 Da; putative annotation: N/A; putative formula: C8H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338320 SCANS=16781 51.176102 43.0 56.763599 49.0 65.446701 38.0 68.157997 45.0 72.007301 77.0 73.039299 56.0 74.0233 125.0 75.129402 47.0 79.044098 45.0 80.310997 43.0 80.520103 50.0 84.0438 243.0 88.0028 51.0 91.799896 172.0 102.054604 521.0 102.2481 51.0 102.270203 63.0 113.070801 57.0 115.086197 73.0 116.049103 256.0 121.525803 47.0 123.0439 44.0 128.033997 709.0 130.065002 142.0 140.400803 50.0 141.065796 147.0 142.064804 90.0 146.0448 77.0 147.027695 56.0 157.076004 55.0 159.076294 270.0 159.089905 84.0 161.046295 58.0 185.055496 325.0 202.0979 136.0 203.081802 999.0 203.099701 26.0 288.135193 344.0 314.115387 94.0 332.126312 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338321 PEPMASS=701.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of salviaflaside (delta mass: 180.0422 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338321 SCANS=16782 71.012299 16.0 72.991699 101.0 89.022598 12.0 101.022903 12.0 109.027802 17.0 121.028 14.0 123.0439 33.0 133.028305 71.0 134.036194 10.0 135.043793 339.0 136.047104 23.0 137.023193 13.0 151.038803 10.0 153.054596 17.0 160.015701 15.0 161.023193 999.0 162.026505 41.0 163.039398 12.0 175.038696 12.0 179.033905 194.0 180.037704 10.0 182.021103 13.0 197.044601 246.0 198.048492 11.0 229.014008 12.0 253.050507 23.0 279.066101 17.0 297.040009 42.0 300.062988 11.0 315.087585 15.0 326.062012 20.0 341.087494 105.0 359.078491 13.0 503.119507 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338322 PEPMASS=975.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside (delta mass: 90.0307 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338322 SCANS=16783 71.012398 960.0 72.9916 74.0 73.028 200.0 81.0327 16.0 83.012497 102.0 85.028099 440.0 85.999397 17.0 87.007202 38.0 87.043701 149.0 89.023003 999.0 89.030899 15.0 91.795403 17.0 91.801598 53.0 95.012299 62.0 97.027901 16.0 99.007401 105.0 101.016098 24.0 101.023003 874.0 101.027901 13.0 103.038498 41.0 111.007797 14.0 113.023003 526.0 113.031197 17.0 119.0336 475.0 125.023201 22.0 131.033798 91.0 133.028503 16.0 135.043701 105.0 143.033295 70.0 145.049606 20.0 149.044403 38.0 159.028793 44.0 161.023499 86.0 161.044296 147.0 179.033997 39.0 179.054901 105.0 197.044006 15.0 285.040405 32.0 397.274414 17.0 401.30661 14.0 471.345795 20.0 489.357086 157.0 490.35849 17.0 621.399475 14.0 767.45752 58.0 783.458008 21.0 929.353394 12.0 929.513916 121.0 930.509277 34.0 941.398682 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338323 PEPMASS=463.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 238.0513 Da; putative annotation: N/A; putative formula: C8H14O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338323 SCANS=16784 91.798897 14.0 134.036102 34.0 135.043701 13.0 149.059097 10.0 161.0233 32.0 193.0495 16.0 201.016098 28.0 223.075699 35.0 224.083206 24.0 225.091507 999.0 226.094803 18.0 251.070908 50.0 269.081696 353.0 285.03949 24.0 420.048706 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338324 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 296.1408 Da; putative annotation: N/A; putative formula: C19H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D2:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338324 SCANS=16785 50.8736 60.0 59.013 508.0 71.013 141.0 73.4291 63.0 85.007401 100.0 85.029099 122.0 89.023903 365.0 96.495499 76.0 101.0242 137.0 108.5103 64.0 125.0242 92.0 131.035599 112.0 136.927002 70.0 149.046204 151.0 159.102402 620.0 171.101593 75.0 191.058105 93.0 231.373703 79.0 295.134888 250.0 313.145905 179.0 388.907501 77.0 475.198395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338325 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 158.0945 Da; putative annotation: N/A; putative formula: C8H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_NOV_07359_neg:scan:4201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338325 SCANS=16786 55.270599 30.0 57.0341 64.0 59.013401 97.0 69.903 34.0 72.790001 35.0 72.992897 36.0 73.029404 38.0 76.666603 34.0 80.058098 32.0 80.965202 46.0 85.029404 36.0 87.008499 60.0 97.029602 234.0 97.065804 38.0 99.045197 58.0 123.081596 47.0 125.060799 52.0 137.060699 85.0 137.096893 40.0 137.847595 30.0 139.076401 456.0 151.076401 303.0 153.091995 74.0 179.107895 35.0 195.066299 999.0 197.081894 198.0 208.100998 30.0 209.630905 34.0 209.640793 54.0 213.076904 307.0 214.001999 85.0 215.009201 142.0 216.012207 132.0 240.053604 32.0 265.144287 46.0 275.161713 32.0 285.116089 49.0 301.52179 37.0 304.048889 40.0 309.115112 98.0 309.133789 58.0 309.152588 35.0 309.171112 67.0 335.150909 192.0 353.06601 67.0 353.102814 178.0 353.123993 75.0 353.14209 443.0 353.161987 339.0 353.196899 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338326 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 42.9948 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338326 SCANS=16787 61.988602 160.0 65.015701 26.0 65.999603 50.0 67.032097 34.0 68.016197 20.0 72.0103 113.0 80.964302 56.0 80.969299 11.0 81.044502 16.0 82.036598 27.0 83.0224 40.0 86.021599 52.0 93.033401 68.0 95.022003 12.0 96.016197 35.0 97.001701 12.0 97.026604 23.0 97.037697 23.0 98.023499 47.0 106.042198 76.0 107.0466 12.0 109.042198 74.0 110.018799 56.0 111.020599 50.0 112.001099 25.0 112.032303 44.0 119.050903 325.0 121.0168 33.0 123.022903 20.0 126.037498 20.0 127.018204 20.0 133.047699 143.0 135.035507 21.0 136.039993 48.0 137.035904 14.0 137.897598 21.0 138.032104 14.0 140.910599 14.0 141.023499 28.0 145.031204 21.0 150.035507 14.0 163.039795 942.0 166.065002 15.0 169.062103 15.0 178.057495 39.0 180.067307 999.0 196.051193 25.0 223.032898 93.0 223.122406 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338327 PEPMASS=335.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorobenzophenone (delta mass: 105.9901 Da; putative annotation: N/A; putative formula: C2H2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338327 SCANS=16788 57.033798 63.0 62.884701 35.0 63.0233 133.0 63.044498 33.0 65.002701 156.0 79.725197 33.0 83.013397 127.0 85.912498 37.0 95.013901 179.0 107.013901 342.0 109.029602 69.0 111.044899 219.0 115.055298 35.0 125.0242 371.0 129.611206 42.0 131.026199 35.0 133.029099 55.0 135.009094 63.0 137.024597 107.0 143.051102 43.0 145.029602 74.0 151.003693 649.0 152.011703 40.0 157.066498 59.0 159.045303 100.0 161.060303 40.0 169.014099 44.0 177.018997 332.0 178.998596 999.0 180.082993 33.0 201.0569 45.0 203.035202 199.0 205.050598 73.0 219.0672 60.0 229.050507 667.0 231.029495 122.0 247.0616 68.0 273.040405 511.0 291.050415 52.0 317.030212 53.0 335.042297 47.0 335.171295 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338328 PEPMASS=186.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 51.0213 Da; putative annotation: N/A; putative formula: C2HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338328 SCANS=16789 58.0284 11.0 59.012501 25.0 65.013199 15.0 68.012703 15.0 69.033203 13.0 69.542397 31.0 69.5466 15.0 71.012497 13.0 71.049004 29.0 81.033096 10.0 82.028397 12.0 84.020401 13.0 87.007698 15.0 90.008499 41.0 92.0243 65.0 96.779404 20.0 99.0802 14.0 100.039001 16.0 107.0112 33.0 114.054298 11.0 116.049202 88.0 117.019302 999.0 117.025803 13.0 125.059402 32.0 125.095596 26.0 140.049194 15.0 142.0495 74.0 142.065002 876.0 142.0737 11.0 142.083099 16.0 143.069901 60.0 158.032898 16.0 158.046097 323.0 169.048996 11.0 186.022903 26.0 186.041107 718.0 186.055206 50.0 186.076202 39.0 186.112 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338329 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 186.0076 Da; putative annotation: N/A; putative formula: C10H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338329 SCANS=16790 54.1451 109.0 58.894402 121.0 59.0131 253.0 60.2579 106.0 61.105202 130.0 71.013298 485.0 85.029198 152.0 89.0242 422.0 93.034599 192.0 101.0242 348.0 109.029602 305.0 113.024399 205.0 119.0354 307.0 121.029503 452.0 123.044701 275.0 125.024101 174.0 135.008698 259.0 144.937393 148.0 153.018799 229.0 173.814301 147.0 179.056 280.0 241.049301 159.0 249.792603 128.0 259.059998 254.0 308.922607 135.0 323.098907 999.0 459.110687 337.0 477.127594 308.0 491.139801 464.0 527.116211 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338330 PEPMASS=535.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 178.0493 Da; putative annotation: Galactonic acid; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338330 SCANS=16791 59.013699 690.0 61.4599 68.0 67.830299 82.0 71.013702 375.0 72.992897 102.0 75.008904 999.0 85.0298 207.0 87.0093 120.0 103.004402 377.0 129.020401 158.0 193.036301 386.0 195.051605 867.0 273.089203 95.0 339.094788 365.0 342.045197 121.0 398.596802 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338331 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 284.0894 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G7:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338331 SCANS=16792 51.081402 102.0 59.7258 117.0 74.042198 109.0 78.958397 217.0 113.024498 134.0 117.590897 127.0 123.008598 774.0 124.016701 450.0 124.946899 140.0 126.099899 107.0 138.032303 999.0 139.040298 632.0 153.055405 170.0 158.406799 124.0 182.022507 393.0 183.030197 508.0 194.486099 127.0 197.0457 818.0 200.215607 135.0 250.961502 126.0 299.93631 127.0 327.070892 290.0 341.088409 648.0 385.331085 149.0 402.582611 135.0 451.063812 138.0 481.135986 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338332 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 270.1465 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338332 SCANS=16793 52.4617 17.0 57.0345 29.0 59.014 881.0 59.0383 19.0 68.995796 32.0 71.013802 74.0 73.029602 114.0 74.551003 25.0 83.013901 44.0 85.029503 29.0 85.049896 17.0 89.024902 24.0 91.4608 86.0 101.024498 59.0 113.025299 22.0 130.399994 21.0 153.350494 21.0 155.108307 82.0 183.102997 82.0 199.097702 39.0 207.139297 48.0 207.1577 24.0 209.117798 31.0 209.968704 23.0 215.826797 27.0 225.150208 97.0 227.129196 353.0 269.139587 138.0 287.150513 999.0 287.183105 34.0 329.162903 39.0 389.182892 29.0 479.2146 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338333 PEPMASS=489.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 310.2138 Da; putative annotation: Massbank:PR309098 FA 18:2+3O; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:11344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338333 SCANS=16794 59.013199 301.0 61.987598 94.0 63.941601 96.0 71.013298 350.0 73.028999 105.0 75.008301 142.0 77.040001 102.0 78.433601 102.0 83.049896 230.0 85.028999 125.0 89.0242 259.0 99.760498 116.0 101.024399 473.0 113.024597 379.0 115.648697 124.0 125.024399 224.0 126.4935 108.0 140.516602 109.0 148.957001 135.0 158.098297 122.0 161.497803 120.0 169.014404 287.0 171.102798 473.0 176.060699 124.0 179.107605 158.0 179.159897 126.0 209.118301 121.0 211.134293 210.0 229.145004 246.0 255.814102 127.0 274.407715 115.0 327.217896 999.0 328.221191 201.0 463.196503 121.0 483.787598 137.0 489.270294 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338334 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 324.1057 Da; putative annotation: Melibiose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096986_n:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338334 SCANS=16795 50.368301 100.0 51.943298 98.0 58.007702 92.0 59.012299 264.0 71.012299 220.0 71.016098 100.0 78.957603 139.0 89.022903 413.0 96.958397 999.0 96.9683 152.0 101.022903 430.0 106.339401 132.0 113.022903 312.0 119.033302 226.0 147.108307 124.0 161.044205 224.0 179.054993 625.0 196.287094 146.0 341.109985 204.0 345.575195 120.0 383.119904 339.0 402.573212 135.0 483.08371 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338335 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of D-TAGATOSE (delta mass: 144.0419 Da; putative annotation: ""1,6-ANHYDRO-B-GLUCOSE""; putative formula: C6H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338335 SCANS=16796 55.017502 35.0 57.0331 38.0 57.527401 19.0 58.0047 22.0 59.012501 734.0 59.972401 21.0 67.4925 19.0 71.012398 741.0 72.9916 34.0 73.028099 304.0 78.957703 142.0 83.012299 106.0 85.028099 336.0 87.007401 115.0 89.023003 581.0 91.7967 34.0 91.802597 53.0 95.012299 69.0 96.968002 72.0 97.028397 36.0 99.007599 119.0 101.023003 999.0 102.1521 22.0 111.0187 26.0 113.015701 36.0 113.023102 406.0 116.3368 22.0 119.0336 193.0 121.521202 24.0 121.687798 26.0 125.023201 87.0 131.033798 69.0 143.033798 34.0 156.516296 21.0 159.028793 24.0 161.044403 227.0 181.798706 27.0 211.000504 35.0 221.066193 528.0 300.071503 24.0 323.098602 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338336 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0368 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_106:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338336 SCANS=16797 55.018101 204.0 55.385899 268.0 57.033699 369.0 59.012798 912.0 71.013 381.0 73.028702 362.0 75.007301 676.0 83.049004 229.0 85.028397 557.0 87.007301 871.0 95.746902 208.0 101.023003 999.0 117.017799 240.0 143.034195 492.0 170.636398 270.0 250.619202 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338337 PEPMASS=985.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 562.1675 Da; putative annotation: 2-((6-O-Benzoylhexopyranosyl)oxy)-5-hydroxybenzyl 1,2,3,6-tetrahydroxycyclohexanecarboxylate; putative formula: C27H30O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338337 SCANS=16798 69.034103 19.0 71.013397 83.0 73.028999 21.0 81.034203 170.0 83.013496 23.0 83.049896 770.0 85.029297 62.0 93.034401 410.0 95.013702 10.0 99.008797 15.0 101.024498 55.0 107.049896 11.0 109.029503 779.0 111.045097 702.0 113.024399 57.0 121.029503 462.0 123.045197 999.0 127.0401 54.0 129.055801 20.0 137.024399 289.0 155.035095 422.0 161.045593 100.0 173.0457 32.0 285.098907 40.0 299.076996 41.0 317.087402 47.0 405.118896 75.0 423.130402 210.0 423.186493 12.0 441.140198 14.0 449.108398 16.0 455.120514 14.0 543.153687 16.0 561.161072 156.0 579.165222 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338338 PEPMASS=315.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308160 Gallic acid (delta mass: 146.0265 Da; putative annotation: N/A; putative formula: C3H6N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_34:scan:37095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338338 SCANS=16799 169.021301 317.0 171.858795 94.0 182.998505 402.0 185.015594 356.0 185.050201 243.0 185.050201 380.0 185.052399 426.0 185.7771 188.0 198.038696 284.0 199.025894 761.0 199.032593 313.0 199.034805 487.0 199.066193 328.0 199.384598 28.0 199.8965 243.0 201.043701 232.0 216.008606 345.0 223.006393 162.0 225.044403 468.0 227.055603 232.0 227.057999 326.0 227.062805 315.0 227.065201 273.0 227.915894 133.0 227.9375 28.0 229.037399 188.0 229.037399 225.0 229.037399 352.0 229.042206 280.0 230.820099 297.0 243.022003 221.0 257.028687 396.0 257.028687 437.0 269.032898 260.0 271.045807 221.0 271.045807 481.0 271.048492 536.0 271.048492 905.0 271.048492 999.0 271.051086 369.0 271.051086 402.0 271.208008 133.0 271.427887 192.0 272.053802 286.0 272.158691 306.0 272.494293 177.0 315.039886 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338339 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 150.0683 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338339 SCANS=16800 55.0835 238.0 56.9557 221.0 57.033401 295.0 57.824799 223.0 59.012699 999.0 64.063797 237.0 71.012802 455.0 72.991997 430.0 73.028503 555.0 75.008003 237.0 85.028503 684.0 86.305603 201.0 87.007797 612.0 95.049599 249.0 99.044098 338.0 111.044098 285.0 113.023598 326.0 123.044899 284.0 137.059906 271.0 147.065598 701.0 149.060593 290.0 149.538406 220.0 159.091797 241.0 164.047302 241.0 173.586594 216.0 183.100998 259.0 224.347198 282.0 285.133514 192.0 343.101715 318.0 343.140686 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338340 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 218.131 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338340 SCANS=16801 57.033501 163.0 58.483002 134.0 59.012798 411.0 71.012802 268.0 72.991997 367.0 73.028503 723.0 75.007599 204.0 81.0336 139.0 85.028397 361.0 87.007698 344.0 87.044197 217.0 95.049103 204.0 97.028397 226.0 101.023201 204.0 111.043999 320.0 113.023201 225.0 121.064301 173.0 123.044403 319.0 125.0597 203.0 137.059998 239.0 149.060394 232.0 149.095901 186.0 151.074707 146.0 153.055603 144.0 161.059601 147.0 163.076096 171.0 165.054993 199.0 173.0952 234.0 175.075699 183.0 177.089493 151.0 189.092804 154.0 191.068298 205.0 191.107697 186.0 205.122604 138.0 217.123398 227.0 219.364502 999.0 231.102798 202.0 247.132996 191.0 259.134399 148.0 261.113098 193.0 265.109406 147.0 273.148987 197.0 277.107788 138.0 278.766602 142.0 289.144012 164.0 303.129486 170.0 335.150085 161.0 365.158203 286.0 379.143311 188.0 411.169403 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338341 PEPMASS=541.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 350.0275 Da; putative annotation: N/A; putative formula: C15H10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338341 SCANS=16802 59.013 52.0 71.0131 54.0 78.958603 50.0 83.013496 45.0 87.0084 50.0 96.960098 162.0 96.969398 120.0 101.0243 92.0 103.413101 56.0 111.008904 176.0 111.868797 52.0 113.024498 75.0 123.008797 54.0 125.024696 201.0 135.029907 273.0 143.035507 79.0 153.019501 65.0 157.014404 108.0 163.003906 112.0 168.007004 69.0 169.014099 695.0 173.0457 173.0 179.035507 133.0 187.025101 94.0 191.0354 97.0 191.055893 999.0 194.992905 63.0 200.551804 47.0 217.014099 67.0 247.024796 83.0 251.019897 67.0 271.024109 59.0 274.012695 140.0 275.020111 219.0 285.555786 52.0 292.497803 60.0 299.667511 56.0 300.999115 346.0 303.014404 78.0 311.0383 48.0 347.002991 66.0 353.087891 75.0 375.649597 53.0 389.016388 131.0 397.074799 58.0 433.985596 50.0 449.035706 224.0 450.042114 73.0 509.057892 240.0 535.176086 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338342 PEPMASS=247.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 44.027 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338342 SCANS=16803 54.0373 60.0 73.041298 382.0 74.025497 729.0 82.029999 28.0 83.023804 37.0 84.047203 56.0 85.041901 131.0 100.041397 20.0 102.055702 999.0 115.086098 223.0 118.049301 386.0 128.034302 823.0 139.051407 132.0 141.066696 476.0 146.048203 368.0 159.076996 529.0 183.038101 69.0 185.056305 755.0 203.067398 174.0 229.084503 92.0 247.095703 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338343 PEPMASS=428.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 279.1472 Da; putative annotation: N/A; putative formula: C15H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H1:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338343 SCANS=16804 54.008598 208.0 59.013302 645.0 62.936401 259.0 66.597702 230.0 68.150902 206.0 69.416603 246.0 71.013496 453.0 77.307297 254.0 82.033798 331.0 85.322098 357.0 89.024498 999.0 96.790298 243.0 97.293602 236.0 101.024597 730.0 113.0252 258.0 119.035301 336.0 131.035507 262.0 137.256699 292.0 151.260101 266.0 161.903503 309.0 169.087997 587.0 210.756699 290.0 239.120804 267.0 257.859192 335.0 260.72641 281.0 367.393311 345.0 377.146301 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338344 PEPMASS=1135.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 712.1998 Da; putative annotation: N/A; putative formula: C48H28N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338344 SCANS=16805 109.029503 264.0 111.045197 613.0 111.048798 10.0 113.024498 41.0 121.029503 449.0 123.045197 572.0 123.049004 10.0 127.0401 40.0 137.024506 245.0 155.035004 369.0 161.045593 85.0 173.045593 22.0 202.078796 86.0 267.087494 14.0 285.097992 68.0 299.077209 85.0 317.087799 61.0 405.118988 219.0 423.129486 412.0 449.108887 68.0 455.119385 29.0 477.10379 11.0 509.145599 19.0 527.155579 275.0 543.150574 25.0 561.160828 999.0 665.186523 157.0 699.191406 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338345 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 445.9439 Da; putative annotation: N/A; putative formula: C8H9N4O12P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338345 SCANS=16806 59.012901 221.0 71.013496 458.0 73.028297 166.0 83.012802 107.0 85.028999 305.0 87.009102 111.0 89.0243 999.0 93.034599 134.0 96.956802 91.0 99.0084 85.0 101.024101 941.0 103.0056 97.0 108.019096 125.0 109.028 133.0 111.007202 101.0 113.0243 363.0 119.035103 249.0 119.051598 94.0 121.029297 99.0 123.0438 205.0 125.023003 269.0 131.0345 184.0 133.0289 84.0 135.045395 236.0 137.023499 139.0 145.029099 428.0 149.0448 144.0 150.033203 81.0 151.003006 239.0 151.042206 113.0 152.010498 165.0 153.018494 94.0 161.026596 190.0 161.045502 248.0 163.041306 133.0 165.058899 86.0 167.035507 639.0 173.047394 106.0 175.038803 112.0 179.034607 234.0 179.059601 110.0 191.055695 314.0 193.054596 92.0 195.066193 301.0 209.081299 89.0 255.030197 144.0 271.026886 172.0 273.077606 343.0 300.028503 381.0 301.035797 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338346 PEPMASS=235.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 54.0733 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338346 SCANS=16807 55.017899 15.0 57.033699 20.0 59.012798 243.0 71.012802 162.0 73.028397 36.0 80.963997 12.0 85.028503 230.0 88.039299 21.0 89.023499 76.0 97.028297 21.0 100.039001 13.0 101.023201 72.0 103.038902 26.0 113.023499 64.0 115.038902 33.0 147.044006 10.0 163.038193 14.0 163.0439 12.0 163.060394 999.0 163.074097 45.0 174.092697 10.0 176.047394 11.0 191.0345 18.0 191.070496 23.0 191.154495 54.0 235.025101 15.0 235.059097 44.0 235.117905 165.0 235.145401 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338347 PEPMASS=417.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338347 SCANS=16808 51.095001 59.0 55.032001 51.0 59.012901 286.0 65.303802 58.0 71.012703 62.0 73.028603 59.0 75.007698 999.0 83.160896 56.0 85.028397 160.0 87.007797 97.0 88.039398 903.0 89.023399 414.0 96.968399 118.0 97.027901 136.0 101.023499 316.0 102.485901 66.0 105.018402 69.0 119.033699 124.0 128.034195 393.0 129.0186 71.0 130.050201 87.0 149.988403 51.0 160.061203 221.0 161.045303 117.0 179.055206 219.0 221.066193 105.0 237.062607 334.0 262.891113 79.0 299.672699 54.0 365.363495 65.0 373.084808 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338348 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 121.0989 Da; putative annotation: N/A; putative formula: C7H11N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:6545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338348 SCANS=16809 60.2346 76.0 62.044601 73.0 66.236504 77.0 78.689301 87.0 82.012299 75.0 93.071701 76.0 96.959801 94.0 133.777298 82.0 144.786896 85.0 173.468201 98.0 173.475296 182.0 174.4207 77.0 175.048004 81.0 177.519501 81.0 197.346603 103.0 202.078796 999.0 209.118103 191.0 216.542206 78.0 237.149902 373.0 279.270203 103.0 287.165802 87.0 305.176392 171.0 305.212097 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338349 PEPMASS=249.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Hydroxycoumarin-3-carboxylic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Dark_JCB_PeatLC002:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338349 SCANS=16810 109.029198 13.0 117.034599 243.0 117.042999 11.0 123.044998 11.0 133.029495 25.0 133.066101 18.0 161.024506 999.0 161.060593 112.0 161.097305 41.0 177.019394 182.0 177.055206 15.0 177.091507 13.0 187.112701 11.0 202.998795 162.0 204.994507 11.0 205.014297 562.0 205.049896 104.0 205.086807 65.0 205.123795 43.0 249.0047 69.0 249.040298 64.0 249.076401 82.0 249.1138 71.0 249.150696 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338350 PEPMASS=419.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-CRESOL GLUCURONIDE (delta mass: 135.9752 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_W:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338350 SCANS=16811 59.013 116.0 70.611702 18.0 71.013 18.0 75.008102 97.0 80.124496 18.0 85.029099 238.0 87.008102 28.0 89.0242 19.0 95.013603 89.0 99.008797 102.0 103.003799 27.0 107.050102 138.0 108.602203 18.0 109.900002 20.0 113.024399 747.0 117.019699 37.0 121.701202 18.0 129.019501 24.0 174.958405 22.0 175.024597 175.0 207.390198 20.0 216.0289 30.0 283.082397 999.0 283.1138 40.0 284.08609 25.0 351.069214 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338351 PEPMASS=662.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 442.3816 Da; putative annotation: N/A; putative formula: C30H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338351 SCANS=16812 59.014099 623.0 72.658501 107.0 74.171402 88.0 74.334099 97.0 83.969299 91.0 84.547203 85.0 89.024498 211.0 94.137703 99.0 100.040703 650.0 101.024803 557.0 119.035103 779.0 121.957603 82.0 217.288498 143.0 220.082001 209.0 311.288788 96.0 432.106415 100.0 616.457581 978.0 617.472107 121.0 617.586182 329.0 618.592224 607.0 661.581909 339.0 662.464111 179.0 662.581787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338352 PEPMASS=750.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 491.4722 Da; putative annotation: N/A; putative formula: C32H61NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:26239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338352 SCANS=16813 50.000801 12.0 52.7402 13.0 53.597599 14.0 58.4487 12.0 73.167 13.0 76.612701 14.0 78.959198 424.0 80.942001 12.0 85.540604 13.0 96.969902 104.0 157.022202 14.0 183.242493 14.0 241.012497 515.0 241.464493 15.0 245.896896 13.0 259.022888 189.0 294.695099 13.0 427.055786 14.0 462.313812 13.0 501.078308 12.0 570.431824 22.0 588.439819 20.0 750.494019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338353 PEPMASS=194.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 47.9664 Da; putative annotation: N/A; putative formula: OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ_CY:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338353 SCANS=16814 104.049599 17.0 131.036499 54.0 132.044296 42.0 145.052094 16.0 146.060196 999.0 146.070602 20.0 148.022003 42.0 152.017105 23.0 160.039902 33.0 164.017395 25.0 166.032303 190.0 176.016907 128.0 179.003998 154.0 192.0121 11.0 194.008102 24.0 194.027496 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338354 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_055:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338354 SCANS=16815 57.033699 503.0 59.012798 583.0 69.034203 217.0 71.012802 217.0 71.049698 197.0 72.991898 461.0 73.028702 312.0 76.258102 160.0 83.049698 244.0 85.028503 279.0 87.008003 413.0 87.044098 386.0 89.024803 163.0 95.049896 220.0 97.029404 206.0 97.0644 240.0 99.043701 384.0 101.022903 164.0 109.064598 264.0 111.043999 296.0 111.0802 218.0 113.023201 473.0 113.058899 192.0 121.064796 163.0 123.043999 227.0 123.079498 204.0 125.059303 306.0 127.038498 185.0 137.055801 170.0 137.095505 999.0 138.186798 175.0 155.106705 342.0 163.077301 253.0 181.086105 464.0 199.095795 315.0 225.072601 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338355 PEPMASS=1035.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CCG-208187 CollisionEnergy:102040 (delta mass: 541.2403 Da; putative annotation: N/A; putative formula: C21H40N3O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_GG11_01_8247:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338355 SCANS=16816 107.041801 144.0 118.063698 213.0 125.058998 973.0 133.060303 109.0 137.059204 99.0 149.060394 234.0 156.083801 101.0 161.058701 172.0 163.076004 211.0 172.077805 239.0 173.085999 187.0 174.060104 114.0 184.076508 168.0 186.082397 112.0 188.073303 112.0 189.089096 108.0 198.085907 238.0 201.089005 97.0 210.091202 451.0 212.1091 156.0 216.094299 110.0 240.107697 139.0 241.110306 163.0 251.099792 131.0 264.10141 211.0 264.1362 348.0 266.115509 161.0 269.107086 501.0 282.147186 771.0 283.149811 163.0 287.112305 194.0 295.148712 117.0 297.136292 181.0 316.125 98.0 332.162811 188.0 360.161591 370.0 361.167511 111.0 361.218292 249.0 370.182312 243.0 378.170685 159.0 386.214691 117.0 388.198212 308.0 396.195007 113.0 406.200409 276.0 414.2034 368.0 432.212494 493.0 450.225189 692.0 451.229187 123.0 494.217804 999.0 495.220001 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338356 PEPMASS=337.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6,7-dihydroxycoumarin-4-acetate (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:5808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338356 SCANS=16817 55.097401 57.0 58.9692 48.0 60.0196 58.0 62.1898 53.0 65.4804 56.0 68.9785 51.0 69.357903 50.0 69.672096 50.0 69.800797 52.0 72.602501 52.0 74.933701 66.0 80.964699 189.0 87.610199 63.0 88.223099 52.0 102.3246 58.0 102.847801 58.0 104.122101 71.0 109.898598 66.0 112.704697 58.0 114.660698 62.0 119.413498 61.0 123.008904 69.0 125.0242 91.0 132.527298 60.0 133.029495 87.0 145.0298 75.0 146.451096 61.0 161.024506 102.0 172.868393 56.0 185.591293 63.0 189.019104 147.0 190.027206 108.0 195.104507 78.0 195.952698 60.0 203.035004 78.0 204.2556 66.0 217.014206 999.0 218.017593 159.0 249.040497 247.0 256.4263 76.0 261.004303 138.0 265.13031 69.0 293.030212 193.0 297.275513 66.0 304.119507 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338357 PEPMASS=360.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 33.0297 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:9818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338357 SCANS=16818 51.5639 85.0 52.121498 70.0 56.976601 81.0 57.033798 138.0 60.436798 74.0 61.7075 82.0 67.645699 70.0 71.236504 74.0 77.759399 87.0 83.049896 500.0 83.956497 78.0 84.053101 113.0 86.023598 79.0 88.291199 105.0 91.913498 153.0 95.411903 86.0 96.250099 83.0 100.048698 86.0 109.029503 554.0 121.029503 723.0 135.045197 244.0 137.051498 92.0 147.044998 302.0 171.102707 97.0 179.071198 197.0 205.086807 880.0 206.0905 214.0 237.113602 237.0 238.117096 88.0 319.721588 104.0 327.123596 999.0 328.127594 532.0 332.479492 104.0 345.330414 100.0 359.152313 452.0 359.207611 149.0 360.153992 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338358 PEPMASS=509.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 336.1055 Da; putative annotation: N/A; putative formula: C13H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338358 SCANS=16819 71.013199 53.0 73.028702 25.0 73.267998 11.0 83.0494 29.0 85.029099 11.0 89.023598 55.0 93.033798 319.0 99.008003 15.0 99.044296 12.0 101.023598 56.0 111.007599 12.0 111.044296 330.0 113.023499 20.0 119.033997 20.0 136.156204 10.0 137.023499 888.0 138.026993 31.0 142.998001 11.0 143.034195 19.0 155.033997 638.0 156.037003 12.0 173.044495 302.0 173.533096 65.0 173.5522 60.0 179.033905 32.0 179.053894 20.0 299.075714 36.0 317.086304 91.0 335.097198 999.0 335.134186 14.0 336.100494 72.0 509.15271 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338359 PEPMASS=528.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 335.1138 Da; putative annotation: N/A; putative formula: C13H22NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338359 SCANS=16820 59.012901 143.0 59.013302 186.0 59.013802 144.0 71.012299 251.0 71.012802 460.0 71.013397 645.0 71.014 552.0 71.014503 333.0 71.015099 130.0 72.991402 204.0 72.991997 414.0 72.992599 635.0 72.993103 621.0 72.993698 395.0 72.994301 185.0 74.0242 161.0 74.024803 159.0 75.008202 123.0 75.008797 131.0 85.027603 173.0 85.028397 350.0 85.029099 534.0 85.0299 518.0 85.030602 330.0 85.031303 155.0 96.958702 213.0 96.959602 333.0 96.960503 335.0 96.961403 215.0 103.003197 128.0 103.004204 125.0 113.021599 232.0 113.022697 483.0 113.023903 751.0 113.025002 750.0 113.026199 483.0 113.027298 232.0 161.016403 178.0 161.018402 488.0 161.020294 821.0 161.022202 999.0 161.0242 735.0 161.026093 415.0 161.028 135.0 193.028198 120.0 193.030807 313.0 193.033295 519.0 193.035904 609.0 193.038406 435.0 193.040894 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338360 PEPMASS=207.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.9367 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338360 SCANS=16821 79.957603 363.0 80.965401 33.0 81.9534 41.0 92.027 22.0 93.034798 43.0 104.050903 27.0 106.042603 20.0 107.050598 44.0 128.009003 30.0 136.077301 46.0 144.003799 31.0 162.056503 32.0 164.018097 244.0 164.072205 999.0 192.497299 51.0 199.505096 20.0 200.009201 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338361 PEPMASS=201.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:4078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338361 SCANS=16822 79.956001 85.0 80.963799 12.0 99.994698 91.0 114.0103 163.0 127.989799 17.0 138.031204 28.0 139.055603 15.0 158.000504 999.0 158.035294 27.0 158.059998 122.0 159.039001 151.0 159.971603 127.0 186.966904 18.0 201.947006 36.0 201.992493 94.0 202.026093 52.0 202.050797 31.0 202.117294 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338362 PEPMASS=977.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Migrastatin (delta mass: 489.266 Da; putative annotation: N/A; putative formula: C26H39N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_RG10_01_3192:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338362 SCANS=16823 95.053596 35.0 97.064102 125.0 114.0569 15.0 115.5951 17.0 119.0495 64.0 121.063904 79.0 123.045998 30.0 125.059402 31.0 151.074799 155.0 153.427094 18.0 154.081299 40.0 159.075607 11.0 164.863602 15.0 179.063797 26.0 180.069305 43.0 180.850998 16.0 197.0802 38.0 199.111404 16.0 201.132797 14.0 210.113297 773.0 210.615601 11.0 210.682404 11.0 211.109207 49.0 231.134399 43.0 233.946793 45.0 246.147202 14.0 250.139801 15.0 259.055908 18.0 278.14209 68.0 288.1409 11.0 290.177887 999.0 291.182709 48.0 291.209595 38.0 292.814087 20.0 316.157806 16.0 317.148895 23.0 358.175415 46.0 359.185913 21.0 372.178711 17.0 390.191406 126.0 392.202606 17.0 394.248901 46.0 444.276215 25.0 486.242889 29.0 487.856903 24.0 488.265289 564.0 489.279388 67.0 490.265015 22.0 492.260101 11.0 494.311707 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338363 PEPMASS=295.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 143.0257 Da; putative annotation: N/A; putative formula: C4H6N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run525:scan:2470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338363 SCANS=16824 106.042603 31.0 106.066299 37.0 107.045601 34.0 108.021599 112.0 109.025101 45.0 117.034599 274.0 118.037903 243.0 119.041397 51.0 134.037399 259.0 134.055298 31.0 134.061096 999.0 134.067307 33.0 135.040695 286.0 136.042496 101.0 136.071304 31.0 136.076797 425.0 147.904999 31.0 147.913696 36.0 147.923203 52.0 147.930801 26.0 161.024597 22.0 162.027802 33.0 183.012299 47.0 202.078796 514.0 202.101105 57.0 253.114395 25.0 279.197113 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338364 PEPMASS=683.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 342.2766 Da; putative annotation: N/A; putative formula: C2H26N22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338364 SCANS=16825 71.012299 121.0 73.027901 669.0 74.305298 28.0 83.012398 55.0 85.027901 86.0 85.064301 27.0 87.007202 323.0 89.022903 154.0 93.836403 24.0 101.022903 228.0 111.007401 91.0 111.079697 30.0 113.023102 202.0 119.033897 58.0 125.023102 89.0 128.882599 26.0 137.751495 29.0 143.033707 131.0 161.044403 54.0 167.934296 25.0 179.054794 67.0 251.345596 28.0 253.027496 27.0 295.266388 35.0 313.275208 56.0 323.098206 999.0 341.108307 137.0 348.927002 28.0 379.209198 35.0 397.133301 197.0 436.963593 27.0 453.0495 28.0 483.452698 25.0 622.650085 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338365 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 284.0682 Da; putative annotation: N/A; putative formula: C16H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338365 SCANS=16826 51.7883 25.0 53.4888 22.0 54.197399 21.0 56.0644 22.0 59.010899 31.0 59.013199 334.0 71.013298 90.0 73.028999 25.0 78.331398 24.0 83.949303 26.0 89.024101 100.0 100.195801 27.0 101.024696 56.0 108.0215 51.0 113.024696 37.0 119.050201 94.0 123.045097 180.0 133.066193 29.0 145.0298 87.0 150.032303 28.0 151.0401 210.0 161.060593 148.0 163.0401 276.0 165.055405 85.0 177.055496 125.0 181.071899 542.0 192.7388 27.0 193.486404 31.0 195.066498 300.0 205.050507 270.0 235.060699 92.0 243.087494 137.0 254.062607 28.0 265.071106 110.0 319.103088 179.0 343.506287 27.0 465.140411 999.0 465.205505 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338366 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 92.0265 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338366 SCANS=16827 71.013298 72.0 108.020798 530.0 109.028603 430.0 122.036301 68.0 123.044502 158.0 124.571602 67.0 125.0242 79.0 138.3358 80.0 150.031494 80.0 152.010498 211.0 153.018204 132.0 160.147598 64.0 165.054703 90.0 167.033798 670.0 173.493896 92.0 173.509399 96.0 173.522507 147.0 173.5345 565.0 173.551102 437.0 173.562607 237.0 173.575607 80.0 195.065598 98.0 259.059387 94.0 292.484589 76.0 297.060608 113.0 297.112793 93.0 311.075897 446.0 345.133606 180.0 375.268494 83.0 382.388794 66.0 421.112091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338367 PEPMASS=615.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338367 SCANS=16828 93.033096 29.0 109.028297 78.0 119.048599 17.0 125.022903 39.0 133.027893 21.0 135.043793 67.0 159.044006 22.0 161.023407 77.0 173.059906 15.0 175.039001 16.0 187.038803 13.0 203.034393 194.0 217.049194 11.0 221.190308 12.0 223.1698 45.0 239.070999 959.0 245.0457 19.0 255.066696 11.0 263.201691 50.0 267.026611 49.0 281.081696 30.0 307.191406 999.0 331.192413 17.0 343.189911 12.0 383.223297 27.0 427.212189 109.0 431.186188 12.0 437.232697 387.0 449.194794 34.0 547.26947 285.0 561.092712 10.0 569.254517 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338368 PEPMASS=817.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 624.2563 Da; putative annotation: N/A; putative formula: C26H44N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338368 SCANS=16829 57.033298 156.0 57.403301 85.0 59.012501 229.0 68.099899 89.0 71.012398 340.0 72.991501 236.0 85.028 441.0 89.022903 151.0 91.793602 147.0 103.002197 142.0 113.023003 999.0 130.520493 95.0 133.013306 129.0 133.064697 184.0 163.074402 107.0 175.024002 282.0 175.171097 99.0 193.034698 364.0 243.033707 182.0 397.153412 197.0 765.016418 348.0 807.401123 121.0 817.293823 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338369 PEPMASS=1018.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LacCer(d18:1_24:0) - N-[1-{[3.4-dihydroxy-6-(hydroxymethyl)-5-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_3:scan:6567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338369 SCANS=16830 101.024002 134.0 108.078201 20.0 108.086998 17.0 112.985802 12.0 113.024101 82.0 119.034698 45.0 125.024399 13.0 131.034195 22.0 143.034698 69.0 149.045105 11.0 161.045395 90.0 173.411697 48.0 173.429993 31.0 179.055893 128.0 202.078796 109.0 221.067093 16.0 263.078613 12.0 347.807709 11.0 367.359192 52.0 392.390106 17.0 434.404602 14.0 648.630127 224.0 756.639893 13.0 792.672424 192.0 810.682373 307.0 811.691711 14.0 972.734314 999.0 973.735474 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338370 PEPMASS=601.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 126.0369 Da; putative annotation: N/A; putative formula: C4H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:8035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338370 SCANS=16831 50.735401 25.0 52.343899 29.0 55.560501 27.0 57.170502 24.0 59.0131 434.0 60.458801 31.0 65.551903 25.0 66.231102 26.0 71.0131 455.0 73.028999 33.0 85.028999 127.0 87.899696 30.0 89.023903 999.0 90.027199 46.0 95.013496 48.0 96.655197 32.0 101.024002 249.0 113.024101 313.0 115.114601 32.0 119.034897 154.0 125.0242 294.0 125.161102 29.0 131.034805 238.0 143.034607 38.0 149.045395 275.0 161.0457 46.0 169.014206 343.0 170.017105 36.0 179.055893 81.0 191.035004 72.0 191.056 82.0 250.997696 34.0 300.998688 109.0 313.266388 36.0 360.726013 32.0 398.008301 35.0 423.187012 77.0 537.45697 35.0 555.229126 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338371 PEPMASS=919.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 578.3369 Da; putative annotation: N/A; putative formula: C35H42N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8408:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338371 SCANS=16832 71.012901 35.0 83.011299 38.0 85.027802 204.0 87.863602 39.0 89.025597 74.0 97.0299 32.0 99.044998 51.0 101.022797 236.0 111.005501 46.0 113.023598 238.0 119.033203 135.0 123.047401 33.0 125.022697 177.0 127.039001 865.0 128.040207 57.0 131.032593 39.0 139.050095 41.0 140.012802 51.0 141.022507 40.0 143.035507 134.0 145.053894 45.0 149.048096 60.0 159.060806 45.0 161.044296 339.0 167.037003 58.0 175.027496 48.0 179.054703 550.0 191.011902 30.0 197.043198 41.0 203.060806 49.0 221.065903 308.0 223.815002 34.0 233.065201 79.0 245.072296 54.0 263.072815 149.0 289.083801 40.0 305.084686 32.0 308.171692 39.0 323.097687 961.0 327.234985 64.0 341.112 37.0 366.048401 30.0 389.232788 357.0 451.139893 92.0 499.27829 31.0 549.30072 77.0 637.232788 37.0 868.434082 30.0 873.411011 999.0 874.42218 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338372 PEPMASS=853.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 438.1307 Da; putative annotation: N/A; putative formula: C14H14N16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8222:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338372 SCANS=16833 109.0289 128.0 123.045502 101.0 135.045898 44.0 136.013199 83.0 138.0327 285.0 147.036499 74.0 149.057999 127.0 151.034805 126.0 153.055099 141.0 155.044907 65.0 163.071793 59.0 174.075806 153.0 179.0298 44.0 181.045303 64.0 182.020599 683.0 184.022903 88.0 189.089401 111.0 190.098404 48.0 191.116699 68.0 196.037704 606.0 197.046494 999.0 198.047104 75.0 202.068604 48.0 202.998001 135.0 204.003601 61.0 207.108704 184.0 215.076996 69.0 216.651398 43.0 217.087296 637.0 235.103195 168.0 235.997498 139.0 240.045898 58.0 257.082001 98.0 261.022308 107.0 290.064301 75.0 295.008698 46.0 310.986786 49.0 331.133392 100.0 371.154602 72.0 378.12381 52.0 399.060394 55.0 415.144714 308.0 417.138794 41.0 437.124786 302.0 438.1297 70.0 634.168701 114.0 635.161499 90.0 635.227417 73.0 852.285828 68.0 853.370789 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338373 PEPMASS=490.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 341.1838 Da; putative annotation: N/A; putative formula: C17H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G7:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338373 SCANS=16834 54.8811 199.0 59.0131 549.0 64.988403 169.0 71.013199 492.0 89.024002 999.0 99.0084 278.0 101.0242 220.0 118.896004 226.0 129.342606 236.0 142.792603 232.0 149.045898 311.0 162.3508 252.0 193.175797 224.0 197.775604 215.0 221.783295 220.0 228.955093 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338374 PEPMASS=595.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 370.1179 Da; putative annotation: N/A; putative formula: C28H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8389:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338374 SCANS=16835 101.022797 274.0 137.062393 154.0 149.044296 152.0 159.639496 50.0 161.040298 147.0 165.052795 183.0 179.058304 216.0 193.050995 179.0 221.074493 144.0 225.079803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338375 PEPMASS=531.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 354.0144 Da; putative annotation: N/A; putative formula: C18H6N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_080:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338375 SCANS=16836 57.033798 279.0 59.0126 999.0 69.033501 320.0 71.012901 418.0 72.992104 417.0 73.028999 235.0 75.007301 586.0 80.963402 207.0 85.027901 500.0 87.007401 288.0 96.958504 985.0 97.027802 645.0 113.022301 322.0 115.037903 272.0 116.927101 399.0 123.042801 233.0 125.060402 244.0 151.073593 247.0 159.027603 349.0 175.068497 257.0 178.221497 174.0 213.445496 194.0 243.140503 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338376 PEPMASS=267.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 57.9661 Da; putative annotation: N/A; putative formula: CH-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338376 SCANS=16837 62.4529 37.0 69.578499 36.0 86.091003 35.0 96.987297 36.0 103.2118 33.0 113.062202 34.0 116.042099 38.0 141.092102 507.0 181.083893 186.0 199.043106 58.0 209.079407 999.0 225.179001 157.0 267.189301 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338377 PEPMASS=828.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 649.605 Da; putative annotation: N/A; putative formula: C42H75N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:7063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338377 SCANS=16838 51.773602 188.0 58.743599 172.0 59.014099 999.0 61.006302 204.0 68.9842 201.0 71.014503 447.0 84.254402 171.0 89.024498 847.0 96.658997 174.0 101.024597 421.0 116.9291 704.0 119.036003 502.0 179.057602 215.0 187.509506 161.0 323.332092 315.0 329.542206 208.0 332.533386 164.0 424.380096 592.0 425.384705 755.0 453.102112 295.0 471.114594 249.0 494.769104 180.0 667.615784 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338378 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 15.0297 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338378 SCANS=16839 51.765499 16.0 79.461998 13.0 108.028198 13.0 108.044098 20.0 136.015503 23.0 144.843903 13.0 150.031693 16.0 151.075607 36.0 166.026505 47.0 174.032501 31.0 177.018707 41.0 178.026306 56.0 179.070602 111.0 181.051697 18.0 189.055206 215.0 191.034195 92.0 192.042297 507.0 207.065903 999.0 222.089401 34.0 222.225098 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338379 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_13:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338379 SCANS=16840 72.537201 25.0 72.540703 27.0 77.910896 19.0 90.152199 18.0 92.671097 17.0 108.573898 19.0 147.0439 70.0 162.055405 75.0 175.026703 29.0 176.035095 72.0 178.885803 24.0 190.049393 999.0 193.037399 92.0 208.026001 31.0 208.059601 307.0 208.097198 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338380 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 54.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S069:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338380 SCANS=16841 101.028297 78.0 103.002899 39.0 108.996803 81.0 113.030701 83.0 142.964905 31.0 175.029404 103.0 176.898102 188.0 178.892502 69.0 191.019608 36.0 191.047897 72.0 191.059601 178.0 191.065903 179.0 193.035797 999.0 195.046097 72.0 195.055099 162.0 214.868195 76.0 228.975006 118.0 236.876602 120.0 242.884598 323.0 244.904602 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338381 PEPMASS=654.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 104.0491 Da; putative annotation: N/A; putative formula: C5H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_30_NEG_MIX_Lip_05:scan:3858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338381 SCANS=16842 102.959801 55.0 103.046898 28.0 181.185898 63.0 237.223007 364.0 251.243103 445.0 263.236908 151.0 266.250305 25.0 267.261505 38.0 268.2659 259.0 268.29129 19.0 269.253693 229.0 294.282196 999.0 308.316895 41.0 310.275513 163.0 310.290405 75.0 502.497589 261.0 502.520599 35.0 518.477722 35.0 518.501099 230.0 520.512817 501.0 532.522278 54.0 550.511719 135.0 550.527527 244.0 550.552917 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338382 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338382 SCANS=16843 78.959999 101.0 86.025497 247.0 92.051201 319.0 116.051804 999.0 129.055893 195.0 130.066803 65.0 130.084793 130.0 142.066895 340.0 143.121704 91.0 144.080902 251.0 154.065994 130.0 156.068893 380.0 167.064697 98.0 169.082397 37.0 171.090393 733.0 215.084503 223.0 259.112305 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338383 PEPMASS=504.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 163.8311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338383 SCANS=16844 58.298698 11.0 59.012402 376.0 59.542702 11.0 61.9869 15.0 63.592701 11.0 68.114304 14.0 71.012398 43.0 78.957901 15.0 89.022797 187.0 89.381302 14.0 92.926697 16.0 94.923698 420.0 97.719498 24.0 101.023003 28.0 108.902603 13.0 111.898903 12.0 113.022697 41.0 116.971001 119.0 118.968399 106.0 119.033501 78.0 143.033203 40.0 152.994202 15.0 161.0448 55.0 170.153503 11.0 176.9272 76.0 177.0914 57.0 179.055695 255.0 186.577499 11.0 193.717407 11.0 198.975204 16.0 200.972107 14.0 212.994003 44.0 233.581894 13.0 242.175797 51.0 255.231796 18.0 258.930511 93.0 273.225586 12.0 279.232086 76.0 280.234985 44.0 281.247803 144.0 283.265106 52.0 284.26709 42.0 307.263489 76.0 341.108185 999.0 341.221588 20.0 363.091614 96.0 423.109802 18.0 445.368896 26.0 479.558502 12.0 504.303711 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338384 PEPMASS=910.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 741.7595 Da; putative annotation: N/A; putative formula: C38H91N15O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P13:scan:18373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338384 SCANS=16845 149.168198 122.0 151.041107 999.0 309.313599 877.0 423.241211 122.0 864.79657 707.0 864.805908 268.0 865.810913 414.0 866.255127 329.0 910.813416 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338385 PEPMASS=527.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 396.2513 Da; putative annotation: N/A; putative formula: C22H36O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338385 SCANS=16846 57.034 47.0 60.009399 19.0 61.987801 20.0 68.891998 18.0 70.006302 20.0 70.010399 26.0 71.049599 24.0 75.603897 25.0 78.958801 33.0 79.055 24.0 83.049896 33.0 90.439003 21.0 92.041199 78.0 97.028099 23.0 97.066101 28.0 113.0634 24.0 121.049896 32.0 130.072998 113.0 131.067993 999.0 132.070801 29.0 133.051102 32.0 133.763 21.0 141.0522 67.0 142.906403 29.0 157.050003 57.0 171.433502 24.0 173.951096 24.0 189.024902 27.0 255.134201 53.0 351.232697 45.0 354.207397 32.0 385.968811 28.0 394.237701 89.0 509.302887 65.0 510.301788 42.0 527.30603 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338386 PEPMASS=481.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 319.1337 Da; putative annotation: N/A; putative formula: C17H22NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338386 SCANS=16847 51.029701 186.0 59.0135 236.0 67.240097 202.0 68.995598 388.0 75.158997 246.0 76.277397 196.0 76.970596 271.0 79.957901 346.0 83.183197 224.0 91.989098 309.0 99.926498 264.0 112.041496 999.0 136.078201 397.0 141.923798 240.0 162.024399 331.0 341.219696 292.0 449.473389 258.0 475.884613 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338387 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 145.0533 Da; putative annotation: N/A; putative formula: C2H7N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_35NEG:scan:3910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338387 SCANS=16848 56.190399 39.0 71.013702 104.0 71.0159 31.0 71.061699 34.0 72.992897 111.0 73.029404 92.0 81.303497 32.0 85.029602 186.0 89.024498 75.0 95.013901 52.0 101.024498 86.0 101.7369 36.0 113.021103 35.0 113.024696 406.0 118.7304 31.0 119.613899 34.0 127.699501 31.0 131.035202 121.0 158.018402 31.0 165.839096 29.0 175.025604 37.0 193.026703 70.0 193.036102 999.0 194.433395 30.0 232.205002 34.0 235.911896 33.0 338.068207 49.0 338.089905 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338388 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:3906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338388 SCANS=16849 52.950298 17.0 56.483501 20.0 59.013199 42.0 63.191399 21.0 71.013298 66.0 75.008003 53.0 85.029198 84.0 87.008598 209.0 89.0242 42.0 95.013397 35.0 98.473701 21.0 99.0084 35.0 113.024498 157.0 117.018402 21.0 135.045197 59.0 148.893402 21.0 149.024704 25.0 164.047806 134.0 175.024796 31.0 179.070999 48.0 207.029297 56.0 208.037094 39.0 222.053696 54.0 223.061203 427.0 249.0616 160.0 267.072296 630.0 273.217804 21.0 274.717407 23.0 282.686615 25.0 306.637695 22.0 339.715393 23.0 385.113892 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338389 PEPMASS=465.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 144.1112 Da; putative annotation: N/A; putative formula: C4H12N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_26:scan:29445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338389 SCANS=16850 321.135193 841.0 375.247314 646.0 419.237091 810.0 419.243591 694.0 419.243591 828.0 420.242889 597.0 421.253204 749.0 422.140594 140.0 447.226898 420.0 447.230194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338390 PEPMASS=326.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338390 SCANS=16851 59.018501 24.0 72.009102 25.0 101.028 54.0 103.055801 23.0 131.036301 14.0 134.046799 24.0 147.0448 86.0 148.031403 10.0 148.0466 82.0 164.071503 999.0 165.078094 77.0 182.027405 17.0 191.076599 17.0 206.0849 30.0 265.105896 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338391 PEPMASS=375.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 214.0245 Da; putative annotation: N/A; putative formula: C5H11O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338391 SCANS=16852 71.012299 640.0 72.991501 72.0 73.028 195.0 75.007202 133.0 79.017502 17.0 81.033203 24.0 83.012497 102.0 85.028 335.0 87.007202 942.0 89.022903 999.0 95.012398 173.0 97.028 202.0 99.007301 830.0 99.043404 16.0 101.022903 585.0 105.017998 45.0 111.007401 296.0 113.022903 677.0 115.002098 30.0 115.038696 36.0 117.017998 126.0 119.033501 309.0 123.007301 89.0 125.022903 48.0 127.0028 20.0 129.017899 320.0 131.0336 151.0 141.018005 919.0 143.033493 165.0 149.044403 26.0 155.034607 19.0 157.013596 35.0 159.028702 874.0 161.031906 23.0 161.044403 298.0 171.029099 18.0 177.039505 227.0 179.055099 759.0 197.020798 21.0 201.040298 25.0 213.016495 73.0 213.039307 19.0 215.033295 20.0 219.050705 33.0 221.065994 35.0 261.062988 21.0 279.072205 43.0 321.082886 66.0 339.091492 105.0 375.069214 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338392 PEPMASS=555.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 214.025 Da; putative annotation: N/A; putative formula: C6H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:67 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338392 SCANS=16853 52.960201 171.0 57.183601 221.0 59.012402 629.0 60.696098 195.0 63.042099 212.0 69.619499 233.0 69.622101 999.0 71.012497 844.0 73.028397 251.0 75.956902 168.0 78.957703 496.0 81.128304 190.0 83.1381 202.0 85.028099 461.0 86.360001 165.0 87.007301 395.0 89.023102 257.0 96.777901 279.0 97.028198 192.0 99.007401 615.0 101.022903 621.0 113.023102 849.0 118.849098 228.0 138.396896 185.0 141.017899 817.0 159.028595 490.0 161.044495 667.0 177.039795 333.0 179.054993 478.0 190.932297 185.0 262.097687 206.0 285.832397 216.0 341.109406 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338393 PEPMASS=611.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 442.1259 Da; putative annotation: N/A; putative formula: C15H26N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338393 SCANS=16854 57.033798 45.0 63.0233 17.0 65.002602 161.0 71.013298 22.0 80.916496 55.0 83.013496 77.0 85.598 10.0 87.008598 81.0 93.034203 11.0 107.006699 21.0 107.013802 354.0 109.029404 64.0 119.245796 11.0 121.029503 14.0 125.0243 416.0 132.020905 15.0 133.029495 209.0 134.037399 20.0 135.045197 999.0 137.023895 12.0 151.003601 907.0 153.019608 25.0 161.024307 628.0 165.019196 33.0 169.014893 15.0 177.019104 43.0 177.055801 17.0 178.998703 15.0 179.035202 75.0 193.300598 13.0 221.043793 14.0 259.061096 30.0 269.044312 17.0 274.885193 11.0 275.054413 12.0 287.056213 310.0 303.049408 17.0 305.495087 13.0 323.076904 327.0 449.108307 120.0 475.085693 32.0 501.104004 31.0 593.129822 27.0 611.140503 721.0 611.303589 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338394 PEPMASS=599.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 291.0957 Da; putative annotation: N-ACETYLNEURAMINATE; putative formula: C11H17NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338394 SCANS=16855 56.799801 10.0 59.0135 29.0 87.008598 999.0 89.024498 12.0 98.060997 38.0 100.040398 29.0 101.0242 31.0 109.029099 12.0 119.034897 121.0 126.056198 33.0 138.056396 25.0 142.050797 38.0 150.056702 18.0 168.066803 14.0 170.0457 339.0 175.025604 11.0 180.066803 23.0 192.066803 32.0 194.046295 11.0 200.057007 29.0 202.071503 10.0 210.077301 30.0 212.0569 19.0 220.082397 43.0 254.068207 32.0 272.07901 28.0 290.088409 384.0 308.098999 306.0 380.120789 29.0 410.129913 87.0 493.170013 26.0 511.177704 220.0 519.18219 40.0 537.193176 50.0 581.181885 93.0 599.194397 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338395 PEPMASS=889.724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 38:4 (delta mass: 304.2356 Da; putative annotation: 5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project04_P_A_QC_NIST_L_018_NEG_13Oct17_Lola-WCSH5805:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338395 SCANS=16856 205.164093 18.0 252.892197 11.0 259.213989 87.0 283.280792 11.0 285.20639 19.0 303.234497 999.0 304.222504 48.0 329.235687 160.0 401.258209 49.0 419.238312 15.0 576.410583 11.0 577.543518 46.0 581.276978 24.0 584.445984 20.0 585.495789 76.0 602.489685 95.0 603.508118 372.0 815.631226 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338396 PEPMASS=807.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 614.3809 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-Hydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D1_245:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338396 SCANS=16857 54.357601 91.0 55.017899 128.0 57.0336 109.0 59.013 431.0 71.0131 713.0 72.992203 784.0 75.008102 449.0 85.029099 720.0 87.008301 239.0 89.024101 173.0 90.791603 102.0 93.113998 128.0 98.616898 109.0 99.0084 221.0 113.0242 930.0 115.003601 119.0 124.968399 116.0 166.871399 126.0 175.024704 151.0 193.035706 342.0 290.236115 142.0 351.057495 196.0 413.971008 131.0 645.361572 151.0 807.416016 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338397 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 176.0689 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338397 SCANS=16858 51.133999 117.0 57.082199 121.0 57.388901 105.0 57.672501 89.0 59.0126 363.0 61.887798 95.0 69.0849 101.0 71.012604 354.0 73.028198 225.0 75.0075 256.0 85.028297 353.0 87.0075 420.0 89.023201 247.0 97.804703 110.0 99.0075 114.0 101.023102 227.0 101.980698 104.0 103.002899 190.0 113.0233 683.0 129.018097 311.0 142.264099 99.0 144.463699 105.0 149.560394 105.0 163.176895 160.0 163.261703 97.0 172.089798 96.0 175.024002 152.0 186.296204 112.0 193.071198 380.0 202.892593 105.0 220.056595 999.0 225.632401 113.0 287.996185 119.0 290.710999 126.0 291.070709 134.0 338.525513 108.0 340.936615 113.0 342.474609 109.0 368.756805 134.0 369.103699 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338398 PEPMASS=679.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 500.2789 Da; putative annotation: N/A; putative formula: C30H36N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338398 SCANS=16859 59.012402 361.0 71.012398 369.0 73.028198 88.0 89.023201 389.0 101.023003 299.0 101.358101 81.0 110.349899 80.0 113.023102 249.0 119.0336 167.0 126.055 297.0 141.091003 198.0 143.106796 99.0 153.091797 101.0 161.044693 259.0 179.055893 251.0 204.033295 491.0 205.036804 181.0 299.165192 308.0 337.486298 92.0 339.197693 196.0 411.256592 113.0 443.27951 116.0 471.276611 373.0 501.252014 234.0 633.328979 911.0 679.335388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338399 PEPMASS=432.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 253.1403 Da; putative annotation: N/A; putative formula: C8H15N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338399 SCANS=16860 55.797798 37.0 59.012501 149.0 67.870499 210.0 71.012497 151.0 80.835899 39.0 89.0233 300.0 90.026497 75.0 97.006104 34.0 101.023102 132.0 113.023804 69.0 118.731102 36.0 119.033897 141.0 120.0373 51.0 143.033997 44.0 153.0914 48.0 154.0952 51.0 161.044403 94.0 162.048706 45.0 179.055496 440.0 180.058899 132.0 225.061905 78.0 237.452499 41.0 282.372498 36.0 386.190796 362.0 419.596893 39.0 432.196686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338400 PEPMASS=264.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 101.0489 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338400 SCANS=16861 57.033699 161.0 59.012798 562.0 69.0336 224.0 71.012802 999.0 72.992104 301.0 73.028503 642.0 75.007896 195.0 79.956398 237.0 80.964104 783.0 83.013 233.0 85.028503 511.0 87.007698 499.0 89.023499 161.0 92.928001 418.0 96.959099 732.0 97.028503 376.0 99.007896 213.0 99.044197 272.0 99.924797 208.0 100.039497 324.0 100.925003 215.0 101.0233 679.0 103.919296 215.0 109.028503 499.0 111.007896 470.0 111.044197 229.0 113.023499 377.0 123.044296 201.0 127.0392 276.0 129.018494 989.0 139.039307 157.0 143.034393 224.0 151.039505 232.0 152.894501 249.0 161.0448 194.0 169.049896 165.0 171.029404 192.0 177.066605 159.0 196.884705 182.0 206.861099 248.0 218.103195 913.0 219.845306 343.0 221.093307 249.0 234.916702 235.0 245.859497 245.0 263.02301 197.0 263.059387 209.0 263.078796 639.0 263.104187 251.0 263.871094 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338401 PEPMASS=338.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 79.8817 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:8894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338401 SCANS=16862 78.959503 478.0 96.669403 11.0 96.970497 911.0 138.981003 74.0 150.9823 56.0 158.926895 269.0 162.981903 11.0 168.991806 51.0 176.937195 156.0 204.993698 32.0 223.003799 197.0 240.245499 10.0 241.014801 982.0 259.026215 170.0 302.97171 19.0 320.981415 285.0 338.991913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338402 PEPMASS=931.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.3945 Da; putative annotation: N/A; putative formula: C37H49N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:3983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338402 SCANS=16863 75.485298 75.0 83.013 156.0 87.007797 911.0 100.0261 66.0 101.022797 72.0 126.055199 115.0 138.055496 89.0 142.049896 182.0 154.049301 96.0 168.065903 168.0 170.0439 91.0 183.780197 68.0 223.537292 76.0 290.087799 999.0 305.020905 146.0 305.058289 174.0 398.547699 72.0 449.812592 80.0 472.030212 79.0 860.390015 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338403 PEPMASS=725.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 534.2097 Da; putative annotation: N/A; putative formula: C25H30N10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:7724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338403 SCANS=16864 59.013199 197.0 71.013298 43.0 87.008499 34.0 89.024002 59.0 93.034203 100.0 94.037498 10.0 101.024101 55.0 111.044998 23.0 113.0243 24.0 119.034897 31.0 125.024101 12.0 163.039993 60.0 163.112793 27.0 169.014008 22.0 173.045303 110.0 181.014404 13.0 191.055893 999.0 192.059204 68.0 207.1026 63.0 275.019196 11.0 300.998993 11.0 337.092712 86.0 338.096588 17.0 387.16571 253.0 388.169403 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338404 PEPMASS=533.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 354.0397 Da; putative annotation: N/A; putative formula: C20H10N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338404 SCANS=16865 59.013802 848.0 71.013802 999.0 78.959297 266.0 89.024498 619.0 92.448601 274.0 97.552902 230.0 101.024399 945.0 142.712997 283.0 149.045898 622.0 161.046005 333.0 172.802002 250.0 220.744003 290.0 304.834991 306.0 341.062408 362.0 473.083588 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338405 PEPMASS=553.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 374.1368 Da; putative annotation: N/A; putative formula: C15H19N8O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B2p:scan:3238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338405 SCANS=16866 59.012402 320.0 61.9869 74.0 68.693497 220.0 71.012299 293.0 73.796303 29.0 77.2015 34.0 85.027901 36.0 89.022903 567.0 96.481102 47.0 101.023003 147.0 113.0233 116.0 119.033699 260.0 125.957703 34.0 131.033707 37.0 143.033005 57.0 146.035599 116.0 161.045197 116.0 161.059692 490.0 165.054703 149.0 166.062897 33.0 167.070099 79.0 179.055099 753.0 179.070297 40.0 218.371094 30.0 327.12381 999.0 328.12619 41.0 407.078186 143.0 507.1875 438.0 533.437805 33.0 552.21228 52.0 553.223816 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338406 PEPMASS=1304.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:4 (delta mass: 537.5125 Da; putative annotation: N/A; putative formula: C34H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338406 SCANS=16867 95.524902 13.0 140.0121 46.0 152.835007 12.0 160.990494 14.0 196.037704 40.0 198.139404 16.0 258.856415 13.0 259.243011 49.0 283.230103 27.0 283.264587 420.0 300.959106 57.0 303.233795 590.0 303.273285 31.0 304.236115 24.0 309.084412 13.0 339.39859 13.0 435.454712 15.0 480.310211 34.0 766.54071 999.0 766.671326 14.0 767.540588 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338407 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 310.1414 Da; putative annotation: N/A; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338407 SCANS=16868 59.013401 67.0 61.9874 39.0 71.013298 56.0 73.028503 11.0 75.007698 24.0 83.013397 41.0 85.0289 52.0 87.008202 15.0 89.024101 15.0 95.013397 30.0 99.008301 10.0 101.024498 51.0 109.029404 15.0 111.008598 58.0 112.985802 25.0 113.024498 24.0 121.029503 291.0 123.008598 75.0 123.045799 13.0 125.0242 10.0 127.003403 46.0 136.9888 51.0 137.025101 136.0 138.031601 81.0 139.004501 46.0 139.039902 36.0 153.055801 495.0 154.026596 14.0 155.034195 12.0 161.024902 27.0 165.054901 86.0 165.093002 188.0 166.998703 38.0 167.035706 44.0 168.006302 32.0 169.014603 10.0 177.040695 14.0 180.080093 35.0 181.014404 89.0 182.021103 159.0 183.029205 174.0 195.101593 12.0 197.044296 999.0 225.042099 42.0 255.052597 14.0 311.077301 45.0 341.085388 47.0 343.067688 14.0 492.16861 35.0 507.189514 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338408 PEPMASS=679.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 500.1424 Da; putative annotation: N/A; putative formula: C26H29O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338408 SCANS=16869 44.998901 21.0 57.032398 41.0 59.0117 62.0 71.012604 82.0 71.697601 21.0 73.0233 41.0 83.014801 41.0 85.026901 167.0 87.006798 82.0 89.0214 933.0 95.008904 41.0 99.006203 21.0 101.027298 134.0 107.034103 41.0 113.021599 914.0 119.030899 208.0 131.035004 126.0 141.018799 62.0 143.028595 82.0 147.024307 41.0 149.040298 41.0 153.014297 21.0 159.026398 517.0 161.046005 452.0 175.030701 41.0 177.042603 62.0 178.506104 21.0 179.056702 999.0 185.220703 21.0 189.032898 21.0 201.037201 21.0 207.057495 41.0 219.038101 21.0 225.058701 103.0 231.047806 21.0 237.061401 82.0 249.069702 21.0 261.067993 41.0 279.070892 41.0 281.074799 21.0 291.091309 21.0 309.075592 21.0 311.102386 41.0 324.059998 21.0 325.004395 18.0 339.083313 135.0 339.194611 41.0 345.017212 18.0 385.1138 21.0 678.982605 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338409 PEPMASS=853.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 427.0355 Da; putative annotation: N/A; putative formula: C12H17N3O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person28_blood_youth_NEG:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338409 SCANS=16870 328.0354 27.0 328.039886 51.0 328.044403 66.0 328.048889 60.0 328.053406 38.0 328.057892 15.0 407.993805 12.0 408.0 34.0 408.006195 57.0 408.012512 67.0 408.018707 56.0 408.024902 31.0 408.031189 10.0 425.999207 78.0 426.005798 328.0 426.012512 707.0 426.019104 999.0 426.025787 991.0 426.03241 688.0 426.039093 307.0 426.045685 62.0 427.017914 12.0 427.024597 15.0 427.031311 14.0 505.964294 51.0 505.9729 133.0 505.981506 215.0 505.990112 241.0 505.99881 191.0 506.007385 102.0 506.015991 30.0 755.073181 12.0 755.088928 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338410 PEPMASS=499.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:2750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338410 SCANS=16871 59.013 22.0 67.018303 15.0 71.013298 54.0 72.992798 23.0 73.0289 13.0 79.018501 12.0 83.013298 14.0 85.029198 25.0 89.024002 13.0 95.013901 29.0 101.024399 40.0 107.014 31.0 111.008698 40.0 113.024498 20.0 123.008904 204.0 125.024399 215.0 127.003304 15.0 136.988205 22.0 139.003693 125.0 140.011505 59.0 151.003799 117.0 168.006607 49.0 169.014297 236.0 211.026093 28.0 271.04541 17.0 499.182007 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338411 PEPMASS=435.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 274.0822 Da; putative annotation: N/A; putative formula: C19H14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338411 SCANS=16872 56.754501 77.0 61.0355 68.0 61.390202 72.0 63.4744 83.0 71.012001 120.0 73.027901 342.0 87.690903 94.0 88.503403 90.0 89.023003 86.0 90.337799 81.0 92.926399 207.0 94.979301 101.0 97.028 227.0 101.022797 549.0 113.022697 485.0 114.650703 87.0 125.023399 95.0 143.033203 200.0 150.565506 88.0 159.064804 269.0 161.044403 999.0 184.992493 99.0 206.257401 95.0 225.555099 105.0 237.097595 104.0 254.984497 230.0 272.994598 274.0 279.109009 327.0 327.010315 138.0 349.457397 98.0 354.566986 110.0 435.125885 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338412 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scutellarein - 20eV (delta mass: 146.1513 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:3559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338412 SCANS=16873 59.012699 54.0 63.0228 17.0 71.012703 44.0 83.012604 12.0 89.023201 30.0 93.033401 25.0 101.0233 17.0 107.012703 20.0 113.023003 18.0 117.033302 27.0 119.033699 14.0 143.049194 21.0 145.028503 12.0 151.002701 22.0 154.041397 29.0 155.049103 12.0 159.044098 27.0 167.049103 13.0 169.064804 39.0 171.044205 14.0 173.0233 13.0 182.036606 16.0 183.044296 37.0 185.059799 27.0 187.039093 21.0 189.054703 21.0 205.122192 20.0 211.0392 18.0 213.054901 39.0 214.026306 20.0 215.034103 12.0 227.034302 121.0 229.049698 23.0 239.034195 17.0 241.050095 11.0 243.028793 27.0 255.029099 119.0 256.032013 45.0 257.0448 35.0 283.0242 54.0 284.027802 136.0 285.039886 999.0 431.096985 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338413 PEPMASS=544.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 365.1114 Da; putative annotation: N/A; putative formula: C20H20N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338413 SCANS=16874 59.012699 999.0 59.945599 146.0 60.491402 142.0 63.6516 162.0 68.221001 160.0 71.012703 745.0 73.5298 192.0 77.581001 165.0 86.275597 147.0 89.0233 673.0 97.028297 209.0 101.023201 376.0 105.021004 179.0 105.057503 182.0 107.018402 178.0 119.033699 396.0 121.033699 155.0 131.036499 575.0 131.714203 178.0 145.052094 190.0 145.409698 172.0 146.059998 753.0 165.167999 156.0 173.249298 156.0 174.375504 166.0 175.510605 163.0 179.055099 290.0 203.875793 195.0 209.193604 164.0 216.466995 169.0 218.081497 369.0 234.076508 558.0 234.529602 184.0 234.539597 160.0 293.931488 187.0 372.706909 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338414 PEPMASS=717.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 294.074 Da; putative annotation: N/A; putative formula: C14H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338414 SCANS=16875 83.050201 94.0 93.034599 30.0 101.024498 22.0 109.029602 85.0 111.045197 361.0 112.985703 18.0 113.024498 24.0 121.029602 25.0 123.045197 258.0 127.040199 12.0 137.024506 146.0 147.916595 11.0 155.035095 244.0 161.045593 69.0 173.045593 16.0 202.078796 148.0 202.101105 16.0 285.098114 33.0 299.077301 49.0 317.087708 40.0 405.118988 93.0 423.129486 249.0 449.108795 47.0 455.119995 22.0 561.160828 999.0 717.203125 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338415 PEPMASS=731.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 390.1232 Da; putative annotation: N/A; putative formula: C20H23O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2Ra_neg:scan:11086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338415 SCANS=16876 51.1367 118.0 60.014 120.0 86.1306 136.0 89.023399 201.0 97.572403 133.0 119.034103 252.0 124.262901 143.0 129.960098 146.0 143.034103 208.0 179.054199 498.0 183.228897 143.0 212.193802 149.0 253.216599 220.0 255.232407 194.0 256.235687 198.0 262.294098 163.0 269.247803 180.0 270.833893 158.0 276.552399 163.0 289.004913 165.0 295.261108 185.0 341.107697 999.0 342.109802 418.0 343.113007 666.0 706.998779 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338416 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 156.0425 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338416 SCANS=16877 59.012501 79.0 67.017303 10.0 67.8908 14.0 79.956001 14.0 87.007301 11.0 93.033302 39.0 96.958801 11.0 98.954597 19.0 107.048897 14.0 109.028297 35.0 109.064796 25.0 111.043999 20.0 116.070503 15.0 119.049004 28.0 121.028198 40.0 135.044098 111.0 137.023407 14.0 137.059799 189.0 151.039093 15.0 155.034195 19.0 181.049896 410.0 207.113602 45.0 231.102798 11.0 237.123901 15.0 275.093689 10.0 291.087494 16.0 293.10379 16.0 293.185791 25.0 301.070801 12.0 337.092896 999.0 337.1297 54.0 337.171997 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338417 PEPMASS=593.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 432.148 Da; putative annotation: N/A; putative formula: C15H28O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338417 SCANS=16878 55.017399 23.0 57.0331 18.0 57.433701 18.0 58.0047 49.0 59.009998 25.0 59.0126 321.0 60.799801 23.0 69.033096 58.0 69.327904 38.0 71.012497 711.0 72.9916 18.0 73.028099 404.0 76.881599 22.0 81.033203 69.0 83.012604 147.0 85.028099 66.0 87.007401 82.0 88.015198 24.0 89.023003 120.0 95.012398 52.0 96.9142 18.0 97.028198 355.0 100.275803 18.0 101.023201 637.0 103.038803 407.0 110.123802 18.0 113.0233 127.0 115.038803 42.0 125.022697 38.0 131.033203 24.0 133.049805 27.0 143.034103 135.0 145.049805 37.0 160.578598 18.0 161.044601 999.0 163.060593 75.0 205.070801 34.0 210.428802 22.0 223.081604 62.0 265.092896 320.0 273.933105 21.0 287.04541 23.0 325.11441 76.0 385.13501 637.0 427.144806 150.0 469.157288 127.0 481.785614 18.0 487.166809 108.0 547.18811 458.0 593.192688 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338418 PEPMASS=587.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 294.112 Da; putative annotation: N/A; putative formula: C9H22N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:4355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338418 SCANS=16879 62.2533 11.0 68.860703 24.0 68.864304 22.0 70.4095 10.0 71.012604 59.0 80.666 11.0 82.246902 10.0 94.065002 12.0 116.860901 10.0 120.080803 78.0 122.059998 137.0 127.0756 15.0 134.096497 14.0 136.075607 12.0 151.074707 12.0 166.087402 12.0 192.114899 37.0 207.138504 19.0 215.119095 11.0 218.094894 19.0 220.146393 326.0 221.154297 786.0 236.104996 611.0 240.127106 14.0 241.133102 12.0 243.150604 38.0 253.171204 30.0 255.150696 80.0 275.339386 11.0 287.139587 55.0 293.175903 999.0 316.836792 10.0 317.239197 11.0 426.872711 12.0 445.431488 12.0 479.429688 12.0 522.927612 11.0 553.907227 13.0 587.283203 167.0 587.352905 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338419 PEPMASS=338.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 187.0254 Da; putative annotation: N/A; putative formula: C4H6N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ2-ESIneg_01_30832:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338419 SCANS=16880 71.013298 495.0 85.217201 207.0 89.025703 450.0 101.0252 648.0 102.407097 189.0 119.031998 531.0 131.038498 423.0 132.047195 522.0 133.049194 333.0 176.037994 459.0 336.040985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338420 PEPMASS=368.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 38.9764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:9180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338420 SCANS=16881 57.033798 93.0 58.037102 11.0 62.741798 10.0 63.558601 10.0 68.118301 13.0 71.371803 13.0 80.247704 13.0 83.0495 15.0 84.461601 11.0 88.134201 11.0 91.912804 31.0 91.915497 20.0 101.0242 16.0 109.029404 49.0 110.5653 12.0 121.029297 175.0 122.032898 31.0 123.0336 13.0 149.060501 206.0 150.064102 47.0 159.544693 11.0 160.253098 13.0 162.074707 13.0 163.076508 17.0 164.536301 12.0 164.9272 19.0 165.055405 267.0 165.1996 12.0 166.059204 56.0 167.061905 12.0 177.055496 36.0 179.071198 575.0 180.074493 192.0 181.076294 41.0 187.814804 13.0 191.005096 13.0 286.013092 15.0 293.496887 14.0 300.984497 14.0 300.99881 999.0 302.002197 127.0 311.128296 17.0 319.690887 16.0 322.981293 44.0 329.139313 357.0 330.142487 170.0 331.145905 55.0 340.980103 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338421 PEPMASS=431.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dexanabinol (delta mass: 45.9114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_12hr_5_PLipid_066_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338421 SCANS=16882 187.179199 27.0 300.342896 53.0 325.136108 20.0 355.273407 406.0 358.083405 38.0 372.386597 21.0 385.275085 999.0 386.946289 119.0 399.305511 23.0 403.295898 38.0 413.177185 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338422 PEPMASS=345.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 164.1783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m1:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338422 SCANS=16883 57.029499 54.0 59.008701 270.0 71.0084 38.0 71.044701 54.0 73.024498 38.0 79.953102 232.0 80.961403 214.0 83.046303 51.0 85.026299 30.0 85.062698 36.0 95.048798 50.0 96.959099 35.0 97.064796 60.0 109.028603 78.0 109.065002 59.0 115.0756 32.0 119.049301 67.0 121.028801 73.0 123.044197 33.0 124.0065 105.0 125.096603 41.0 127.1119 35.0 135.030502 48.0 135.044403 256.0 135.080505 48.0 137.019897 47.0 137.059906 271.0 147.044205 77.0 155.070908 50.0 157.026306 34.0 165.054993 252.0 171.102097 226.0 172.105392 61.0 176.996796 31.0 179.034302 106.0 181.009796 45.0 181.050095 799.0 183.138702 32.0 197.003006 45.0 201.016006 41.0 201.1129 88.0 211.133698 142.0 229.143997 146.0 230.1474 30.0 237.150299 43.0 343.212402 258.0 344.215912 285.0 345.100586 77.0 345.136414 35.0 345.227997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338423 PEPMASS=671.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 328.1615 Da; putative annotation: N/A; putative formula: C27H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338423 SCANS=16884 151.037399 133.0 163.043701 156.0 163.078903 287.0 171.624496 72.0 179.078293 112.0 191.107193 165.0 327.163086 326.0 328.144409 193.0 343.157501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338424 PEPMASS=451.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 106.009 Da; putative annotation: N/A; putative formula: C3H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_GE2_01_3041:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338424 SCANS=16885 83.679199 539.0 125.801697 290.0 137.060196 999.0 165.049103 513.0 179.052902 867.0 345.134186 545.0 363.127991 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338425 PEPMASS=717.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 494.0489 Da; putative annotation: N/A; putative formula: C9H10N12O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338425 SCANS=16886 71.012802 195.0 72.991997 12.0 89.038498 10.0 93.033302 34.0 115.002502 104.0 121.028603 291.0 132.020599 13.0 133.013107 20.0 135.044098 20.0 147.044296 37.0 149.023193 602.0 163.0392 35.0 164.046799 431.0 165.018204 10.0 170.969299 18.0 179.070602 46.0 190.026199 14.0 193.013199 49.0 205.050003 34.0 208.037201 100.0 223.060501 999.0 261.016602 22.0 318.005188 14.0 405.048615 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338426 PEPMASS=268.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 89.0458 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338426 SCANS=16887 59.012402 277.0 71.012299 168.0 78.9524 13.0 78.957497 179.0 79.955902 24.0 80.963699 207.0 85.027901 20.0 86.023102 14.0 87.007202 22.0 88.038803 999.0 88.986603 14.0 89.005203 49.0 89.022797 382.0 96.007401 31.0 96.967903 82.0 100.038696 13.0 101.004898 20.0 101.022697 102.0 113.022697 77.0 113.0336 15.0 119.033203 127.0 124.0056 450.0 131.015396 28.0 131.0336 14.0 132.028595 17.0 136.005798 44.0 143.033798 22.0 148.908401 18.0 149.026001 100.0 154.060303 42.0 156.875504 24.0 161.044006 25.0 166.016693 16.0 167.036499 359.0 171.004501 128.0 178.015701 31.0 179.054398 79.0 181.906998 15.0 182.891495 15.0 190.060593 19.0 194.048004 22.0 196.026596 65.0 208.027206 26.0 221.940002 14.0 223.917496 44.0 238.037399 60.0 250.039398 15.0 251.077194 36.0 268.049713 202.0 268.084808 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338427 PEPMASS=540.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 347.2188 Da; putative annotation: N/A; putative formula: C15H25N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_80NEG:scan:5683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338427 SCANS=16888 57.222301 609.0 57.330898 577.0 58.046902 685.0 59.393398 620.0 63.632801 580.0 67.114502 634.0 69.835098 646.0 75.488403 620.0 80.095299 677.0 83.262001 594.0 84.103897 638.0 88.714302 593.0 97.460098 633.0 120.786697 667.0 121.378899 589.0 157.628906 609.0 167.410706 719.0 173.473602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338428 PEPMASS=343.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 174.1982 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G4:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338428 SCANS=16889 69.030197 24.0 69.033997 492.0 72.764702 11.0 79.018402 46.0 81.033997 66.0 97.023201 16.0 97.029198 232.0 107.013702 319.0 107.096298 10.0 108.021698 62.0 121.029503 991.0 123.008698 33.0 125.0243 999.0 125.096901 24.0 135.008804 20.0 151.003601 387.0 152.0121 25.0 165.0186 17.0 183.917496 10.0 187.097397 20.0 188.100906 19.0 202.116806 23.0 222.053406 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338429 PEPMASS=829.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 406.1259 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run348:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338429 SCANS=16890 62.103199 18.0 67.3806 17.0 68.997597 18.0 71.013298 48.0 73.029099 24.0 83.049698 111.0 93.034103 23.0 107.014 115.0 109.029297 60.0 111.045303 85.0 113.024597 28.0 115.360703 22.0 121.029503 44.0 123.008698 25.0 123.044899 251.0 125.024696 67.0 125.8256 23.0 136.016907 27.0 137.024002 102.0 145.002197 23.0 151.003799 314.0 153.019302 89.0 155.035202 160.0 158.106796 20.0 161.045395 80.0 163.039902 47.0 177.019302 40.0 197.061996 27.0 201.714706 22.0 234.228897 21.0 240.343506 23.0 242.058395 500.0 243.065903 279.0 256.5495 20.0 285.099091 28.0 297.061188 195.0 317.087311 41.0 405.118805 999.0 423.130493 419.0 471.981293 22.0 640.419678 22.0 829.258484 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338430 PEPMASS=1435.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1286.6294 Da; putative annotation: N/A; putative formula: C63H98O27) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338430 SCANS=16891 53.101898 144.0 59.012501 973.0 61.4963 149.0 64.761703 170.0 71.012398 525.0 73.027702 164.0 76.343498 154.0 83.371902 149.0 89.022903 378.0 91.864403 794.0 92.161201 188.0 100.311996 204.0 101.023102 308.0 109.695198 158.0 113.023201 418.0 113.059898 195.0 115.038902 483.0 118.8881 167.0 125.258904 170.0 130.571396 163.0 130.680893 248.0 131.033905 365.0 140.035095 174.0 143.033401 999.0 146.017899 171.0 197.002899 177.0 202.934097 205.0 205.071701 558.0 219.572693 174.0 270.613312 185.0 297.037415 200.0 351.129303 221.0 392.123688 206.0 454.45639 234.0 635.348206 202.0 737.058472 209.0 1119.383057 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338431 PEPMASS=993.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 800.3621 Da; putative annotation: N/A; putative formula: C37H53N8O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent4:scan:6875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338431 SCANS=16892 71.012199 77.0 71.946297 22.0 72.991402 270.0 75.007301 40.0 85.027603 138.0 89.022903 55.0 95.0121 38.0 95.713303 44.0 103.001999 61.0 112.927902 25.0 113.022797 468.0 129.016693 25.0 131.033203 48.0 133.012695 125.0 135.391693 27.0 154.994797 339.0 156.975601 32.0 161.007401 52.0 166.994705 38.0 175.0233 95.0 187.468399 27.0 193.034302 349.0 271.006989 40.0 351.517303 26.0 439.319885 35.0 461.9198 29.0 861.388611 999.0 861.555481 56.0 917.37323 125.0 954.66803 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338432 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 124.0157 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338432 SCANS=16893 59.012501 849.0 59.336601 106.0 70.227699 115.0 71.012398 999.0 73.028198 242.0 75.997803 129.0 77.762802 130.0 83.012604 124.0 85.028198 544.0 85.331398 120.0 88.038803 115.0 89.023102 158.0 101.023201 571.0 102.462196 137.0 103.984596 134.0 113.023003 381.0 118.267403 130.0 118.9543 120.0 120.406898 126.0 135.536697 140.0 161.044403 222.0 196.297897 151.0 303.073395 782.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338433 PEPMASS=253.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rhizonic acid (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338433 SCANS=16894 53.6982 36.0 83.257004 38.0 85.768799 40.0 122.0364 999.0 123.044098 50.0 129.492096 37.0 133.065201 85.0 135.044907 53.0 135.862793 41.0 136.0522 315.0 137.023605 43.0 137.060303 76.0 141.090805 55.0 150.067398 54.0 151.0392 63.0 151.063095 63.0 151.075699 967.0 165.054199 69.0 165.127808 87.0 177.054993 140.0 191.107697 77.0 193.047302 103.0 195.064896 896.0 207.066193 93.0 209.081207 165.0 209.117401 232.0 209.152802 42.0 224.778503 88.0 235.097107 118.0 253.072006 212.0 253.107407 948.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338434 PEPMASS=259.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338434 SCANS=16895 73.028099 26.0 116.070198 10.0 143.069901 27.0 161.034302 25.0 172.075806 14.0 173.071106 36.0 174.042297 14.0 175.050293 53.0 185.164703 16.0 187.170807 13.0 197.117004 10.0 213.066299 40.0 215.082001 999.0 216.077301 61.0 241.144394 10.0 259.072388 329.0 259.117706 24.0 259.15509 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338435 PEPMASS=643.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 464.3668 Da; putative annotation: N/A; putative formula: C25H48N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E4:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338435 SCANS=16896 54.457001 108.0 59.0131 606.0 59.148998 125.0 62.902599 127.0 71.0131 350.0 82.912804 116.0 82.9589 141.0 85.0242 131.0 85.862999 127.0 89.023903 999.0 101.0243 312.0 113.024696 131.0 119.034897 324.0 179.056107 312.0 184.458496 130.0 301.631805 148.0 352.536499 140.0 408.752197 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338436 PEPMASS=547.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 386.1968 Da; putative annotation: N/A; putative formula: C21H22N8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338436 SCANS=16897 59.014099 584.0 71.014 720.0 73.0298 184.0 83.013397 140.0 85.0299 288.0 89.024597 437.0 101.024803 999.0 112.984802 103.0 113.025101 473.0 119.0373 195.0 153.093597 410.0 161.045502 361.0 165.092499 192.0 165.347305 93.0 172.954193 90.0 223.134903 136.0 385.189209 539.0 443.097687 111.0 547.253418 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338437 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 82.1877 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project01_P1_A_2ccacc0e-c6b8-4bf8-ade2-b4721f805876_L_021_NEG_09Dec16_Brandi-WCSH8002:scan:3726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338437 SCANS=16898 83.054001 30.0 87.150803 47.0 111.230698 101.0 137.020599 58.0 141.014893 93.0 149.107193 59.0 151.205795 26.0 153.223007 114.0 155.067795 31.0 165.294998 34.0 167.211105 22.0 171.283798 80.0 173.049805 999.0 193.229706 50.0 194.0159 18.0 195.135696 52.0 197.154602 197.0 211.164902 389.0 219.189499 15.0 227.128098 18.0 228.236893 77.0 237.006699 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338438 PEPMASS=267.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:8313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338438 SCANS=16899 89.025597 110.0 89.0411 13.0 93.035004 74.0 108.020599 25.0 119.049301 21.0 119.054199 50.0 121.028999 514.0 123.047897 20.0 134.039307 40.0 135.045303 246.0 135.6194 23.0 136.052505 715.0 151.075607 53.0 162.038498 21.0 177.061707 14.0 180.040497 11.0 195.066498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338439 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 16.0366 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_A:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338439 SCANS=16900 59.012402 128.0 71.573196 35.0 74.989403 16.0 91.0205 14.0 92.999901 42.0 93.033203 84.0 121.028198 34.0 121.039803 13.0 121.064598 120.0 122.023697 34.0 136.014893 13.0 149.008499 999.0 150.008499 52.0 150.031097 38.0 164.042206 12.0 164.894608 472.0 164.949905 38.0 165.0215 14.0 165.026398 18.0 165.039902 293.0 165.054794 477.0 165.068405 15.0 165.090805 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338440 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-Nitrophenyl)-1H-indole (delta mass: 150.0475 Da; putative annotation: N/A; putative formula: C4H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC01:scan:13624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338440 SCANS=16901 112.986801 331.0 179.056702 999.0 179.463104 88.0 237.058594 205.0 341.10321 293.0 341.10611 243.0 341.1091 231.0 341.578796 93.0 342.081207 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338441 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:5620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338441 SCANS=16902 59.013199 446.0 59.013599 663.0 59.014 645.0 59.0145 407.0 71.013199 422.0 71.013702 578.0 71.014297 486.0 87.007004 379.0 87.007698 699.0 87.008499 999.0 87.0093 876.0 87.010002 527.0 89.023399 605.0 89.0242 864.0 89.025002 766.0 89.025803 457.0 145.048492 365.0 145.050095 520.0 145.051804 462.0 159.065094 347.0 160.840103 538.0 160.842102 682.0 160.843994 510.0 161.045105 345.0 172.975204 458.0 172.977402 457.0 175.073395 529.0 175.075607 635.0 175.077805 454.0 190.981995 376.0 190.984497 650.0 190.987 852.0 190.989502 667.0 190.992004 385.0 218.105301 369.0 218.108307 658.0 218.111404 883.0 218.114395 711.0 218.117493 411.0 219.060593 500.0 219.063705 836.0 219.066696 914.0 219.069794 581.0 219.082108 387.0 219.085205 629.0 219.088303 633.0 219.0914 379.0 219.119904 351.0 219.123001 488.0 219.126099 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338442 PEPMASS=319.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 126.0699 Da; putative annotation: N/A; putative formula: C6H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:6258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338442 SCANS=16903 54.5126 271.0 59.0135 721.0 60.000999 294.0 71.013702 617.0 72.992897 609.0 75.008598 426.0 85.029503 565.0 87.008499 395.0 90.0588 306.0 103.003403 384.0 103.127602 273.0 106.0989 257.0 113.0243 786.0 149.332306 397.0 149.343094 506.0 155.838593 269.0 158.285294 285.0 175.024994 360.0 193.034698 334.0 199.8508 999.0 319.101288 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338443 PEPMASS=257.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 89.9951 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338443 SCANS=16904 56.497601 29.0 71.013 31.0 73.369698 27.0 81.033501 54.0 85.028503 67.0 87.007698 233.0 93.400299 36.0 97.028397 61.0 99.044197 83.0 107.012901 53.0 107.049004 54.0 109.028198 36.0 111.007797 27.0 121.079697 40.0 123.044197 526.0 125.023399 276.0 125.059601 43.0 126.259598 31.0 126.861 29.0 127.039398 33.0 131.360992 28.0 140.946503 29.0 141.054901 176.0 144.921799 32.0 151.002808 390.0 151.039093 327.0 153.017899 39.0 167.034103 245.0 169.013397 427.0 169.049698 285.0 182.9534 35.0 185.045502 59.0 195.029099 189.0 210.948898 99.0 213.039993 140.0 220.844696 162.0 221.841904 75.0 228.959595 43.0 239.019501 269.0 252.033401 31.0 257.029785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338444 PEPMASS=237.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338444 SCANS=16905 54.341099 316.0 59.012901 623.0 63.696301 288.0 71.012901 447.0 72.992203 704.0 73.028397 623.0 78.810898 258.0 85.028603 424.0 87.007698 357.0 88.986801 270.0 101.023499 485.0 103.002701 999.0 113.023499 585.0 116.039902 289.0 133.403793 303.0 150.341904 330.0 163.2285 282.0 174.033295 300.0 180.698898 298.0 193.0354 422.0 202.026901 334.0 213.653503 306.0 218.956497 472.0 237.024506 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338445 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 28.1509 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project10_P1_A_5bd8d0d8-5364-4962-9913-76914df96de7_L_012_Neg_24May18_Lola-WCSH7804:scan:14 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338445 SCANS=16906 167.009506 299.0 183.228699 999.0 185.210098 435.0 199.054993 554.0 210.234207 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338446 PEPMASS=353.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 183.2806 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVE218A_2d_5_Lipid_071_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338446 SCANS=16907 170.028503 398.0 265.203491 162.0 283.491608 597.0 294.2771 236.0 295.134796 444.0 309.314209 999.0 311.271301 228.0 323.023102 380.0 335.334991 184.0 336.4151 91.0 337.273193 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338447 PEPMASS=502.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 65.9671 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338447 SCANS=16908 119.048599 68.0 119.055397 34.0 178.088593 193.0 178.099304 21.0 251.053101 74.0 273.160797 137.0 290.188904 370.0 316.144897 56.0 316.169495 768.0 317.163208 140.0 317.174194 55.0 323.105896 204.0 436.227814 999.0 436.258911 65.0 437.240295 130.0 443.138 109.0 458.152405 66.0 458.165192 22.0 502.145294 23.0 502.169006 116.0 502.286011 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338448 PEPMASS=479.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338448 SCANS=16909 53.9394 13.0 54.659698 12.0 58.004501 14.0 59.0098 24.0 59.012501 325.0 69.033096 16.0 71.012398 463.0 72.9916 21.0 73.027802 57.0 74.8395 13.0 75.0075 19.0 81.033096 49.0 83.012398 35.0 85.028 48.0 87.007202 14.0 89.023003 999.0 89.027603 13.0 91.796097 29.0 91.802002 33.0 95.0121 24.0 97.027901 82.0 99.007401 126.0 101.022903 96.0 111.0075 14.0 113.023102 71.0 115.038399 69.0 123.007202 30.0 124.015297 99.0 124.4618 13.0 125.023102 382.0 131.033401 62.0 139.038696 112.0 143.033401 31.0 145.1409 15.0 149.044205 86.0 161.044205 33.0 181.572006 13.0 191.055099 53.0 211.576202 14.0 229.7099 17.0 230.035004 22.0 233.065994 228.0 293.088409 77.0 363.739807 16.0 408.419586 18.0 409.003296 16.0 409.210999 17.0 409.421295 14.0 447.020294 16.0 467.564911 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338449 PEPMASS=365.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000264 CollisionEnergy:102040 (delta mass: 18.0208 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_87:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338449 SCANS=16910 185.360992 11.0 191.140701 14.0 205.043594 11.0 215.067596 51.0 217.339005 19.0 219.117401 36.0 221.1073 17.0 233.234695 44.0 235.193802 11.0 245.244995 26.0 247.138702 10.0 249.134796 16.0 257.317291 15.0 259.14209 60.0 261.063385 20.0 275.101196 21.0 276.327515 23.0 277.099396 199.0 285.278595 32.0 289.174591 37.0 291.123901 12.0 293.252014 11.0 297.099487 19.0 302.165802 11.0 303.088806 202.0 319.087097 33.0 320.157501 61.0 321.12381 999.0 329.059601 22.0 333.070312 65.0 337.139191 14.0 343.070496 12.0 346.05719 20.0 347.097107 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338450 PEPMASS=609.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 520.3765 Da; putative annotation: N/A; putative formula: C31H52O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097179_n:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338450 SCANS=16911 51.2514 142.0 52.202801 135.0 59.012299 482.0 63.192501 155.0 68.607002 157.0 71.012299 378.0 72.9916 283.0 75.007301 222.0 82.440201 176.0 89.022697 466.0 93.460701 177.0 98.297699 168.0 101.023102 547.0 121.028 496.0 222.747299 203.0 234.554001 212.0 505.991394 205.0 549.568481 225.0 609.405701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338451 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbose (delta mass: 1.9954 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220912_ACN_10:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338451 SCANS=16912 50.380501 70.0 50.497101 63.0 51.878601 81.0 55.435398 65.0 57.078499 63.0 59.0131 154.0 63.0648 73.0 73.028801 242.0 73.271896 80.0 89.024002 90.0 94.104599 102.0 96.958099 135.0 98.214897 83.0 98.972 99.0 109.539902 82.0 137.024002 182.0 143.018997 97.0 151.003098 83.0 160.934494 300.0 161.045502 999.0 166.026703 444.0 180.940796 108.0 181.050903 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338452 PEPMASS=543.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 120.021 Da; putative annotation: 2,6-Dihydroxybenzaldehyde; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338452 SCANS=16913 65.039101 36.0 69.034103 26.0 71.013496 28.0 81.034203 151.0 83.050003 502.0 85.029404 14.0 92.612198 12.0 93.0345 671.0 97.029701 16.0 107.050301 19.0 108.021896 18.0 109.029602 694.0 111.045197 366.0 121.029602 668.0 122.037399 17.0 123.009003 14.0 123.045303 456.0 125.024399 11.0 127.040298 20.0 133.029602 14.0 137.024506 999.0 139.039993 47.0 155.035095 219.0 161.024506 24.0 173.045395 19.0 176.669601 10.0 243.065308 15.0 281.066711 20.0 405.118896 106.0 499.374603 11.0 543.15033 171.0 543.366516 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338453 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 386.1308 Da; putative annotation: 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 3-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxypropyl ester; putative formula: C21H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338453 SCANS=16914 89.027901 22.0 99.012001 12.0 134.037201 415.0 145.865402 14.0 149.059799 106.0 151.043594 21.0 160.015106 55.0 161.0466 15.0 163.039001 93.0 175.039093 154.0 178.026596 35.0 178.038803 36.0 181.047104 48.0 193.051697 999.0 194.053207 57.0 207.044601 50.0 271.057007 19.0 277.108612 19.0 579.213318 70.0 579.235413 14.0 579.270325 112.0 579.315125 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338454 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 174.0537 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338454 SCANS=16915 59.009998 22.0 59.012501 293.0 71.012497 329.0 72.991798 118.0 73.028198 71.0 75.007202 30.0 78.957802 358.0 85.028198 143.0 87.007599 122.0 89.023201 424.0 93.033203 51.0 95.012199 23.0 96.9683 40.0 97.028 29.0 99.007401 28.0 99.0438 53.0 101.023201 203.0 110.9842 59.0 111.0439 88.0 113.0233 242.0 115.038696 22.0 125.023201 52.0 129.018097 41.0 131.033905 68.0 131.081299 46.0 137.023499 29.0 139.0392 29.0 143.033997 173.0 145.097794 29.0 154.914993 31.0 155.034103 52.0 159.029297 36.0 161.0448 117.0 164.944 24.0 173.044998 273.0 177.077606 19.0 179.055298 43.0 187.107895 28.0 191.056 26.0 203.1035 67.0 211.000793 46.0 215.055496 28.0 233.067001 49.0 238.877808 26.0 239.114395 20.0 290.803192 23.0 305.088104 33.0 308.81601 21.0 323.098694 999.0 323.142303 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338455 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ71_neg_1:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338455 SCANS=16916 57.033699 175.0 59.012901 355.0 71.013 200.0 72.992302 478.0 73.028603 298.0 75.008003 125.0 78.918297 127.0 85.028603 225.0 87.007896 357.0 87.044403 155.0 89.023697 188.0 95.049004 136.0 97.028297 172.0 97.064903 177.0 99.044098 280.0 101.0233 206.0 109.065102 224.0 111.044296 181.0 113.023697 278.0 113.059898 199.0 115.038696 147.0 125.059799 130.0 127.0392 255.0 127.0755 139.0 135.044296 147.0 135.080704 327.0 137.059692 154.0 139.039001 169.0 141.054993 138.0 149.059799 137.0 151.076706 189.0 153.055405 224.0 153.091599 433.0 155.071198 165.0 167.070694 134.0 171.065796 147.0 179.070801 185.0 197.082108 270.0 215.091599 164.0 223.061905 124.0 225.055496 202.0 241.071594 304.0 241.109207 223.0 259.081512 244.0 259.113495 221.0 267.05191 123.0 285.062286 309.0 285.097687 186.0 303.071411 741.0 303.108307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338456 PEPMASS=459.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 266.1899 Da; putative annotation: N/A; putative formula: C17H22N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097064_n:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338456 SCANS=16917 59.012501 999.0 59.0149 169.0 61.8633 142.0 71.012299 322.0 72.991898 231.0 74.023399 198.0 80.172798 157.0 83.048798 229.0 85.028099 451.0 87.007301 173.0 87.043503 199.0 88.457703 145.0 97.028 151.0 99.0075 167.0 99.043701 265.0 100.002602 199.0 101.023201 212.0 111.080002 231.0 113.023003 209.0 113.252998 169.0 115.038597 191.0 115.075897 196.0 123.080002 183.0 125.060097 231.0 125.095703 316.0 127.050003 396.0 127.075104 231.0 138.917206 200.0 143.044998 271.0 159.065598 218.0 165.090897 198.0 169.061493 307.0 171.102295 226.0 173.081207 275.0 185.081207 243.0 187.097595 571.0 193.028397 260.0 203.081604 757.0 225.115005 168.0 229.028305 185.0 297.150208 471.0 330.748505 190.0 336.747406 210.0 441.741486 195.0 459.2117 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338457 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-4-Hydroxy-3-methoxymandelic acid (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338457 SCANS=16918 68.131302 16.0 138.031097 67.0 151.038895 25.0 153.054703 156.0 182.021194 63.0 197.044907 999.0 313.093201 13.0 359.098999 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338458 PEPMASS=545.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 366.2405 Da; putative annotation: N/A; putative formula: C21H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338458 SCANS=16919 50.605801 113.0 51.482201 96.0 57.033901 121.0 57.1143 99.0 58.816502 108.0 59.013199 529.0 60.0177 102.0 71.013397 936.0 71.054497 118.0 76.301804 109.0 82.155296 105.0 87.008301 149.0 89.024002 999.0 92.743103 101.0 95.165497 114.0 101.0243 755.0 112.985703 338.0 113.024399 324.0 119.035004 282.0 129.381805 107.0 131.034805 114.0 134.055206 135.0 161.045395 278.0 179.056 280.0 180.042801 177.0 195.066193 456.0 225.076904 207.0 293.672089 126.0 309.207306 193.0 321.113892 265.0 342.22171 143.0 469.027313 128.0 499.292694 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338459 PEPMASS=339.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 80.0935 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:4764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338459 SCANS=16920 78.959198 518.0 96.969498 999.0 97.863098 22.0 114.0187 24.0 138.978897 71.0 150.979004 107.0 158.925995 303.0 162.984406 29.0 168.988007 60.0 174.043503 30.0 176.936798 151.0 183.007706 31.0 222.998703 180.0 235.070099 46.0 241.012299 759.0 259.01651 24.0 259.025696 166.0 320.974701 250.0 338.988312 876.0 339.117615 83.0 339.203094 195.0 339.233093 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338460 PEPMASS=932.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.3984 Da; putative annotation: N/A; putative formula: C33H56N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-GM_n:scan:4635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338460 SCANS=16921 83.012802 71.0 85.028702 25.0 87.007896 930.0 88.010902 28.0 89.023499 129.0 97.028503 50.0 97.811203 28.0 100.039398 43.0 101.023499 162.0 112.039497 96.0 113.023598 95.0 115.002701 31.0 119.033997 83.0 125.022903 33.0 126.055099 120.0 138.055298 60.0 142.050201 137.0 143.034393 38.0 154.050201 317.0 168.066101 54.0 170.044601 103.0 179.055099 60.0 184.059601 32.0 202.071396 35.0 290.087799 999.0 291.091187 159.0 305.030396 81.0 308.097992 37.0 450.39209 31.0 581.179016 70.0 739.558411 33.0 846.471802 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338461 PEPMASS=265.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 70.0685 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338461 SCANS=16922 59.012798 999.0 59.015301 20.0 60.309601 26.0 65.518204 26.0 71.012703 101.0 75.007698 122.0 85.028397 41.0 87.0075 37.0 89.0233 110.0 94.022598 36.0 94.028801 488.0 99.0075 42.0 101.0233 111.0 111.007599 81.0 113.0233 62.0 113.034599 54.0 115.721703 27.0 122.060303 159.0 128.035095 34.0 129.018005 150.0 131.033798 46.0 134.084396 28.0 141.0186 173.0 159.029099 358.0 177.039795 426.0 219.050797 128.0 221.012802 29.0 221.032806 41.0 221.092407 50.0 235.071899 272.0 235.5923 28.0 265.087891 141.0 265.119507 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338462 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338462 SCANS=16923 57.033501 50.0 59.012798 104.0 66.271698 12.0 71.012901 61.0 75.007698 26.0 84.020699 11.0 85.028503 273.0 87.007797 531.0 87.044098 12.0 89.023499 69.0 97.028801 22.0 99.007797 64.0 101.023499 11.0 111.008003 48.0 113.023399 12.0 129.018402 541.0 141.018494 45.0 159.029099 284.0 177.039902 121.0 265.092987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338463 PEPMASS=583.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:0 (delta mass: 45.9822 Da; putative annotation: N/A; putative formula: C4H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank03:scan:9574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338463 SCANS=16924 255.225998 375.0 255.228607 999.0 327.228302 659.0 506.730804 266.0 537.49823 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338464 PEPMASS=1598.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 833.594 Da; putative annotation: N/A; putative formula: C52H71N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338464 SCANS=16925 140.012207 35.0 196.0383 37.0 205.196106 11.0 255.233398 66.0 256.237091 14.0 259.243286 53.0 281.249115 372.0 282.252197 15.0 283.269196 19.0 300.973694 10.0 301.218903 12.0 303.233704 496.0 304.235901 23.0 327.233795 12.0 329.249298 32.0 478.294098 30.0 738.508301 21.0 762.50708 31.0 763.513977 56.0 764.524475 999.0 765.527893 94.0 1598.112793 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338465 PEPMASS=1574.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 40:8 (delta mass: 787.5163 Da; putative annotation: N/A; putative formula: C49H61N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338465 SCANS=16926 140.011993 37.0 196.0383 28.0 229.195404 14.0 255.233902 14.0 259.242188 11.0 279.233612 324.0 283.242401 73.0 300.9646 47.0 303.234009 91.0 327.233704 132.0 476.279114 23.0 782.530273 15.0 786.509399 999.0 786.63678 15.0 787.51123 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338466 PEPMASS=287.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 108.0565 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096994_n:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338466 SCANS=16927 52.5299 89.0 53.001202 90.0 56.375301 98.0 57.033001 114.0 59.012199 457.0 59.0233 112.0 69.945 105.0 71.012299 260.0 72.813599 107.0 73.027702 183.0 75.007103 170.0 75.326897 115.0 78.957603 180.0 83.0485 117.0 85.028 219.0 87.007202 293.0 87.043404 145.0 89.023003 183.0 92.574799 121.0 96.958603 256.0 96.968002 134.0 97.028099 260.0 101.022697 155.0 104.944702 107.0 106.141602 106.0 113.022903 204.0 113.059502 124.0 115.038803 167.0 121.064102 128.0 125.059799 245.0 155.1064 129.0 163.038605 109.0 167.020294 262.0 175.078903 146.0 175.096497 175.0 224.1772 125.0 227.091202 161.0 287.081512 198.0 287.115692 999.0 287.149994 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338467 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 326.1725 Da; putative annotation: N/A; putative formula: C17H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:10947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338467 SCANS=16928 59.013199 635.0 65.526703 202.0 71.013199 679.0 73.0289 232.0 79.959602 211.0 85.029099 261.0 89.024002 999.0 101.0242 664.0 101.692497 200.0 112.985703 268.0 118.259697 264.0 131.035294 512.0 135.385605 247.0 144.386993 227.0 149.0457 407.0 154.744705 245.0 158.869095 268.0 161.0457 301.0 163.400497 262.0 222.558304 231.0 223.133698 413.0 327.179413 340.0 329.140991 282.0 436.284088 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338468 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338468 SCANS=16929 51.4184 49.0 57.033798 60.0 59.013 293.0 59.818401 63.0 71.013199 208.0 71.485603 52.0 72.173203 53.0 72.460098 52.0 72.973602 53.0 74.126602 57.0 74.607903 63.0 78.384102 64.0 87.532799 65.0 89.023804 116.0 89.216499 65.0 92.963203 60.0 102.203499 69.0 109.029297 69.0 112.985397 70.0 121.029404 141.0 125.0242 121.0 135.045105 74.0 146.524704 69.0 149.024002 104.0 150.031906 328.0 165.055298 999.0 165.061707 84.0 169.014099 186.0 171.332703 65.0 179.070908 351.0 200.739594 69.0 201.055695 337.0 218.058502 601.0 219.0616 105.0 222.319504 67.0 231.102402 82.0 233.081406 471.0 240.879105 66.0 308.435791 98.0 315.051086 116.0 329.139191 318.0 340.094788 299.0 355.118591 643.0 356.121704 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338469 PEPMASS=228.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:21:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338469 SCANS=16930 92.996498 28.0 112.987099 22.0 116.051697 999.0 142.992798 35.0 154.065506 12.0 156.080795 118.0 157.065002 10.0 159.006805 27.0 180.988495 13.0 184.075104 200.0 185.070007 10.0 186.074402 94.0 227.081604 12.0 228.066498 444.0 228.0858 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338470 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338470 SCANS=16931 59.012501 587.0 61.9869 143.0 71.012497 599.0 73.028099 135.0 83.012497 59.0 85.028198 322.0 87.007301 181.0 89.023003 999.0 93.033096 106.0 94.979599 76.0 96.665703 45.0 96.967903 62.0 99.007301 63.0 101.023003 618.0 109.028099 67.0 113.023102 552.0 114.054802 72.0 116.070297 88.0 119.033699 435.0 119.048897 116.0 123.0438 165.0 129.018295 75.0 130.086197 56.0 131.034103 96.0 135.044098 247.0 136.014297 50.0 137.0233 985.0 143.033997 50.0 147.029007 49.0 150.031799 48.0 151.038895 690.0 161.022903 61.0 161.0448 100.0 167.034302 77.0 179.033905 510.0 179.055298 111.0 193.050003 66.0 205.087402 81.0 209.045593 160.0 221.065994 482.0 229.715393 53.0 239.055893 339.0 253.071396 373.0 298.177887 58.0 299.078003 119.0 300.098785 51.0 300.727814 46.0 307.048492 47.0 341.087402 159.0 461.123688 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338471 PEPMASS=405.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 252.0995 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:9115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338471 SCANS=16932 50.231499 45.0 50.839401 48.0 51.3591 51.0 51.442902 57.0 53.152199 52.0 60.6488 61.0 67.679703 66.0 70.882401 55.0 73.967697 61.0 85.850899 62.0 91.321999 61.0 104.793198 58.0 107.014 102.0 109.029503 134.0 125.024597 171.0 125.0495 57.0 127.911697 62.0 128.692307 64.0 135.008698 778.0 136.0121 60.0 136.594604 64.0 144.075302 60.0 146.490005 71.0 148.054901 63.0 150.481293 55.0 151.003601 95.0 153.019302 999.0 154.023102 111.0 165.055893 103.0 168.067398 67.0 169.014496 256.0 191.0354 83.0 193.014008 82.0 242.059204 113.0 243.066193 159.0 246.406097 74.0 297.061798 90.0 298.283386 78.0 311.103088 76.0 349.039398 78.0 361.166687 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338472 PEPMASS=225.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_26:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338472 SCANS=16933 53.359001 21.0 59.012798 28.0 60.359901 19.0 63.4939 18.0 66.312202 17.0 68.971298 17.0 68.994698 36.0 80.963898 34.0 92.994598 50.0 99.924301 25.0 111.005402 29.0 112.984398 34.0 121.028503 96.0 122.036201 74.0 122.563499 18.0 123.007698 68.0 130.991501 26.0 137.059692 65.0 138.021606 16.0 138.031097 564.0 139.0345 41.0 140.996002 19.0 151.002701 69.0 153.054596 999.0 153.068604 50.0 154.057999 75.0 156.990097 20.0 164.996597 35.0 166.026199 445.0 167.029404 27.0 181.049393 239.0 181.097198 20.0 184.984497 21.0 185.001495 25.0 197.045593 20.0 204.988907 417.0 205.009506 45.0 224.975204 40.0 224.997192 137.0 225.039703 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338473 PEPMASS=815.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 646.0807 Da; putative annotation: N/A; putative formula: C28H22O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:7669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338473 SCANS=16934 50.048199 38.0 59.594002 44.0 72.141998 40.0 77.190697 43.0 95.013397 127.0 107.013702 62.0 111.008797 38.0 123.008499 410.0 125.0242 205.0 141.261703 41.0 147.098602 36.0 149.051498 39.0 151.003494 368.0 163.003494 60.0 166.998306 215.0 168.794495 43.0 169.013901 251.0 170.017502 43.0 173.045593 52.0 177.054993 44.0 189.019699 57.0 193.014603 40.0 194.993103 73.0 203.034897 122.0 206.445602 37.0 214.681503 40.0 217.014297 53.0 229.014404 89.0 231.030106 128.0 245.009598 92.0 247.024796 103.0 249.041107 91.0 270.988495 83.0 273.004486 169.0 274.01059 66.0 275.019897 171.0 285.004395 110.0 298.982788 275.0 299.98999 89.0 300.99881 999.0 302.002197 160.0 346.03949 44.0 361.802887 41.0 366.708496 39.0 376.570099 42.0 425.312012 39.0 459.952911 46.0 623.510803 40.0 641.600098 44.0 702.390686 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338474 PEPMASS=685.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 392.2931 Da; putative annotation: N/A; putative formula: C24H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_50uM_NEG_02:scan:4045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338474 SCANS=16935 67.749496 14.0 67.753601 16.0 71.012604 67.0 127.075401 11.0 177.091599 11.0 192.114502 34.0 205.123596 13.0 207.138199 18.0 218.094299 10.0 220.146606 287.0 221.154404 706.0 235.133194 14.0 236.105301 615.0 293.176208 999.0 685.469177 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338475 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 430.1325 Da; putative annotation: N/A; putative formula: C21H18N8OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338475 SCANS=16936 59.012501 631.0 61.5853 28.0 68.142799 83.0 69.032997 39.0 71.012497 597.0 73.028198 592.0 81.033302 44.0 83.012497 210.0 85.028297 83.0 87.007599 73.0 88.762497 24.0 89.023003 66.0 95.012901 49.0 96.911797 25.0 97.028198 317.0 99.043999 37.0 100.501701 26.0 101.023201 772.0 103.204697 23.0 113.0233 185.0 115.038902 69.0 119.033897 34.0 125.023003 58.0 131.033905 39.0 143.034103 116.0 149.044098 46.0 150.226807 30.0 151.346207 23.0 158.285507 25.0 161.044601 999.0 191.352005 29.0 203.055099 63.0 221.066193 212.0 263.077209 161.0 287.0159 26.0 323.098389 69.0 352.31839 26.0 365.109192 39.0 383.071503 33.0 383.119812 750.0 425.129089 104.0 467.138885 115.0 485.150208 117.0 545.173401 324.0 591.176514 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338476 PEPMASS=254.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 75.0102 Da; putative annotation: N/A; putative formula: C5HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_20_neg_23:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338476 SCANS=16937 55.3419 118.0 56.812599 109.0 59.014599 245.0 59.437901 111.0 59.987499 118.0 64.495003 156.0 64.580902 142.0 71.008003 115.0 71.014397 185.0 72.807999 122.0 74.087196 132.0 79.007301 121.0 79.781502 131.0 87.768997 140.0 88.234802 131.0 89.025002 659.0 89.927399 131.0 91.040703 507.0 93.5933 126.0 97.088997 109.0 98.991798 120.0 101.024902 999.0 108.010002 136.0 109.928596 373.0 113.025002 658.0 118.478203 121.0 125.853699 122.0 126.295403 136.0 127.4011 131.0 130.594299 149.0 131.035507 161.0 141.322998 111.0 143.035797 476.0 147.706406 134.0 155.109406 136.0 155.335098 122.0 156.010193 137.0 161.046097 343.0 173.651596 139.0 179.056503 226.0 183.533905 139.0 186.461899 140.0 196.942703 295.0 209.060303 689.0 213.089401 121.0 242.044907 113.0 244.607498 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338477 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 32.02 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338477 SCANS=16938 57.033798 411.0 57.082298 81.0 59.013199 130.0 64.9245 87.0 66.494598 82.0 70.893303 87.0 75.545097 85.0 77.785797 124.0 84.160599 95.0 91.913002 201.0 102.0103 99.0 109.029404 295.0 121.029404 932.0 122.0327 133.0 127.322304 106.0 141.324799 91.0 146.961197 182.0 151.039597 123.0 158.677902 104.0 161.024506 571.0 162.694794 116.0 174.956207 465.0 177.055695 232.0 179.071198 999.0 194.800507 96.0 219.066101 349.0 220.069702 121.0 251.036896 111.0 301.035309 948.0 330.227509 125.0 333.978912 112.0 341.102905 944.0 342.106415 140.0 373.128296 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338478 PEPMASS=817.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 314.1219 Da; putative annotation: N/A; putative formula: C14H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338478 SCANS=16939 87.008003 18.0 89.023399 88.0 101.023499 90.0 108.549896 11.0 109.143997 11.0 111.4981 10.0 113.0233 71.0 115.039497 13.0 119.033798 53.0 135.585999 14.0 142.985703 13.0 143.0336 52.0 147.170105 16.0 148.731796 17.0 148.741104 25.0 148.751999 55.0 148.7621 23.0 161.044495 85.0 173.541397 82.0 179.038498 22.0 179.054993 292.0 221.065598 198.0 313.112305 96.0 323.095612 17.0 341.107391 37.0 353.321594 15.0 410.923798 17.0 503.160889 999.0 503.246887 28.0 504.163513 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338479 PEPMASS=383.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 68.0476 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_B_NEG:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338479 SCANS=16940 59.012798 26.0 74.049599 19.0 85.064598 25.0 87.044098 61.0 90.953697 23.0 97.064903 59.0 99.0439 22.0 111.151901 19.0 113.059799 24.0 125.096001 70.0 139.075394 25.0 151.111801 28.0 153.091293 152.0 160.414597 21.0 181.085403 22.0 181.121002 21.0 197.081802 213.0 218.906204 126.0 225.113007 27.0 239.128601 26.0 259.168091 23.0 271.170898 152.0 291.195496 25.0 303.197388 24.0 315.117798 27.0 315.160309 999.0 315.191986 20.0 321.205994 76.0 337.202606 62.0 339.220093 107.0 347.188385 133.0 365.196991 88.0 383.148712 100.0 383.206909 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338480 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,3,4-TRIHYDROXYBENZOIC ACID"" (delta mass: 296.126 Da; putative annotation: N/A; putative formula: C15H20O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338480 SCANS=16941 69.0345 34.0 71.013802 12.0 79.018997 16.0 97.029503 42.0 101.024498 16.0 107.013901 144.0 113.024399 12.0 121.029602 20.0 123.008797 55.0 124.016701 47.0 125.024399 307.0 141.019394 11.0 151.003693 482.0 161.045593 36.0 168.006393 14.0 169.014297 59.0 202.078796 84.0 202.095901 16.0 202.100601 10.0 242.058502 498.0 257.082001 999.0 257.095612 13.0 419.13501 22.0 465.141815 29.0 465.177002 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338481 PEPMASS=261.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115454 4-Phenylphenol (delta mass: 92.0009 Da; putative annotation: N/A; putative formula: C4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_33:scan:32948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338481 SCANS=16942 129.874496 307.0 157.062897 386.0 169.058899 636.0 174.099899 999.0 183.012894 624.0 185.058594 954.0 204.958694 761.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338482 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 126.4821 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S057:scan:14857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338482 SCANS=16943 111.087097 54.0 115.036301 29.0 117.046097 765.0 118.049698 97.0 128.034302 163.0 148.013397 49.0 149.0177 999.0 150.021698 67.0 151.012497 25.0 151.023804 16.0 176.046204 18.0 188.072098 59.0 191.076508 46.0 238.110596 31.0 269.141113 11.0 271.022888 55.0 271.154694 335.0 271.183685 66.0 272.1521 186.0 273.005188 55.0 273.044312 11.0 273.167389 66.0 273.985901 33.0 274.104004 77.0 275.019287 55.0 275.0896 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338483 PEPMASS=333.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 244.1065 Da; putative annotation: N/A; putative formula: C12H23O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_E_FrNEG:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338483 SCANS=16944 58.005402 129.0 58.0056 174.0 58.005798 136.0 59.013 252.0 59.013199 477.0 59.013401 694.0 59.013599 624.0 59.013802 381.0 59.014 154.0 71.012901 272.0 71.013199 549.0 71.013496 839.0 71.013802 817.0 71.014099 521.0 71.014397 244.0 72.992401 169.0 72.992699 290.0 72.992996 379.0 72.993301 293.0 72.993599 166.0 78.9589 126.0 79.956398 172.0 79.956703 410.0 79.9571 667.0 79.957397 744.0 79.957802 508.0 79.958099 263.0 80.965302 143.0 89.023499 323.0 89.023903 656.0 89.0243 999.0 89.024696 968.0 89.025101 616.0 89.025497 286.0 93.0457 130.0 96.959503 141.0 96.9599 214.0 96.960403 200.0 96.9608 123.0 107.060799 148.0 107.061401 214.0 107.061897 191.0 123.032303 140.0 123.032997 137.0 149.070297 381.0 149.071106 692.0 149.072006 961.0 149.0728 811.0 149.0737 486.0 149.0746 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338484 PEPMASS=532.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 312.1934 Da; putative annotation: N/A; putative formula: C17H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338484 SCANS=16945 57.490601 112.0 59.012299 326.0 71.012398 103.0 75.107903 100.0 78.267097 115.0 83.120102 106.0 89.022797 219.0 91.405296 106.0 94.0093 101.0 98.494003 112.0 100.039001 999.0 101.023003 443.0 112.0392 772.0 118.158302 105.0 119.033897 355.0 128.033905 191.0 129.2444 89.0 129.678696 102.0 148.472198 113.0 149.651901 123.0 202.071396 944.0 301.821686 121.0 317.439606 109.0 486.273987 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338485 PEPMASS=502.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 308.9959 Da; putative annotation: N/A; putative formula: C12H9NO5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338485 SCANS=16946 53.7607 50.0 57.033199 97.0 59.012402 304.0 71.012398 345.0 72.991699 262.0 73.028198 79.0 85.028 816.0 87.107101 84.0 89.023201 154.0 91.792702 99.0 95.012299 140.0 97.694702 63.0 103.002197 96.0 113.023003 999.0 113.691101 66.0 115.460197 59.0 132.200897 79.0 175.0242 78.0 193.0345 202.0 198.8367 72.0 210.055496 129.0 282.01059 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338486 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338486 SCANS=16947 57.0331 142.0 57.8717 91.0 59.012501 999.0 71.012299 649.0 72.9916 151.0 73.786797 120.0 75.007103 242.0 85.028 980.0 87.007301 307.0 87.252403 105.0 89.023102 183.0 91.803902 141.0 95.012299 361.0 97.028099 149.0 99.007301 815.0 99.043701 122.0 103.002899 102.0 104.727501 111.0 113.023201 645.0 117.017799 192.0 125.023697 166.0 151.038406 296.0 169.049805 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338487 PEPMASS=345.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 153.9439 Da; putative annotation: N/A; putative formula: CH3N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338487 SCANS=16948 57.033199 28.0 59.012501 228.0 61.008801 29.0 71.012398 141.0 72.991699 79.0 75.007202 138.0 78.957497 58.0 83.012398 34.0 85.028 227.0 87.007301 103.0 89.023003 165.0 92.926498 89.0 93.033302 22.0 94.028297 93.0 94.923698 73.0 95.012497 38.0 96.007896 24.0 96.958603 156.0 96.968201 37.0 97.028198 66.0 99.007599 48.0 101.022903 51.0 113.023003 221.0 114.018303 36.0 115.019501 73.0 117.017899 44.0 124.005997 39.0 124.990196 29.0 129.018097 30.0 131.0336 107.0 132.028793 58.0 135.028595 272.0 149.044403 176.0 155.045197 25.0 161.044601 273.0 165.039307 49.0 175.024094 26.0 175.040695 36.0 179.055206 458.0 180.058502 35.0 187.040894 77.0 191.037399 25.0 191.055298 999.0 191.073105 25.0 192.059006 83.0 205.051498 85.0 217.051804 40.0 277.074799 21.0 323.079193 29.0 337.095795 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338488 PEPMASS=281.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338488 SCANS=16949 51.140202 109.0 56.937599 104.0 59.012501 668.0 63.592098 100.0 70.570801 311.0 71.012398 265.0 73.668701 100.0 75.007401 242.0 78.957603 215.0 85.027802 162.0 89.023003 222.0 101.023102 189.0 142.981094 137.0 173.388702 115.0 178.556503 110.0 179.419601 127.0 202.301697 116.0 235.117096 121.0 281.088104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338489 PEPMASS=264.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 97.9562 Da; putative annotation: N/A; putative formula: C3H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ162_neg_1:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338489 SCANS=16950 50.262199 67.0 53.7729 62.0 56.6092 70.0 57.843201 66.0 68.994598 351.0 69.2407 64.0 70.167 66.0 72.639297 69.0 96.9589 217.0 111.052696 61.0 112.984802 446.0 112.992203 98.0 125.725601 77.0 130.991501 81.0 158.431702 60.0 177.018295 206.0 178.991592 297.0 192.988907 105.0 194.9879 118.0 202.998001 927.0 216.988998 640.0 218.512299 354.0 218.539398 221.0 221.009293 112.0 224.996307 77.0 244.984299 673.0 246.988998 536.0 264.990997 999.0 265.147888 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338490 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 76.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:10763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338490 SCANS=16951 121.030899 55.0 136.047501 87.0 149.0233 61.0 150.031403 76.0 165.054199 128.0 195.059998 78.0 226.054001 56.0 283.102997 105.0 283.112488 84.0 284.097687 63.0 284.110199 126.0 311.088196 231.0 343.095612 23.0 343.118103 999.0 351.180298 70.0 419.161285 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338491 PEPMASS=399.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 220.8618 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338491 SCANS=16952 44.995499 49.0 57.973801 200.0 59.011002 203.0 70.027496 24.0 71.010597 222.0 72.015999 24.0 73.0261 49.0 73.143898 21.0 74.345901 21.0 75.004097 24.0 79.013199 24.0 83.0075 24.0 85.028603 97.0 86.030701 49.0 87.005898 21.0 89.023102 999.0 89.454597 21.0 90.028397 49.0 97.028 73.0 99.005203 24.0 100.038399 49.0 101.023399 193.0 107.0345 24.0 112.006699 24.0 113.023399 393.0 114.028198 97.0 115.038902 73.0 116.037399 24.0 117.012901 24.0 118.675797 24.0 119.031197 343.0 120.042297 24.0 124.039902 24.0 129.008194 24.0 131.033707 122.0 132.037903 24.0 142.050598 301.0 143.042297 24.0 149.050797 73.0 159.028397 24.0 160.059692 122.0 161.039093 252.0 162.041199 24.0 179.051193 360.0 180.058701 49.0 220.381699 21.0 221.066498 233.0 225.058701 21.0 263.074493 49.0 340.110992 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338492 PEPMASS=749.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 84.0139 Da; putative annotation: N/A; putative formula: C3H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338492 SCANS=16953 51.834702 42.0 59.012501 579.0 63.087799 50.0 67.249802 44.0 71.012497 697.0 73.028 100.0 83.012703 74.0 85.027901 131.0 89.023102 792.0 97.028297 95.0 97.854401 55.0 98.5252 48.0 101.023102 740.0 113.023102 413.0 119.033897 243.0 125.023201 400.0 126.031097 56.0 131.034393 123.0 136.014999 114.0 139.0009 60.0 141.015701 279.0 143.034302 184.0 151.039093 999.0 153.0159 251.0 161.044601 172.0 165.016602 150.0 179.056198 103.0 192.156204 48.0 214.205597 60.0 221.066193 263.0 225.065002 59.0 229.632004 61.0 323.098694 168.0 335.008789 53.0 345.078491 117.0 357.134491 719.0 364.094391 63.0 379.115997 203.0 389.232605 55.0 419.976288 68.0 486.078094 54.0 564.682617 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338493 PEPMASS=292.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 117.0035 Da; putative annotation: N/A; putative formula: C7H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-1d-4_IR002__219:scan:4581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338493 SCANS=16954 55.915199 60.0 59.0121 81.0 59.766499 62.0 61.9865 504.0 62.121899 82.0 71.012001 136.0 72.991302 653.0 73.027603 598.0 79.318298 67.0 83.012001 121.0 84.597397 74.0 85.027802 470.0 87.210503 71.0 95.012001 94.0 96.447899 66.0 99.0065 80.0 101.022598 148.0 113.022797 999.0 115.241501 74.0 116.243896 70.0 129.017899 349.0 131.033401 548.0 157.968994 124.0 173.043198 78.0 173.516006 95.0 175.023407 356.0 185.006805 77.0 207.049805 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338494 PEPMASS=229.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 78.9628 Da; putative annotation: N/A; putative formula: C3H-2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B3:scan:7407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338494 SCANS=16955 79.957703 719.0 80.957298 50.0 80.9655 413.0 106.042702 55.0 107.046402 113.0 137.119995 28.0 149.098999 59.0 150.003906 33.0 150.101303 999.0 156.107605 27.0 168.663895 24.0 183.853607 50.0 198.652496 26.0 202.063705 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338495 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 44.0628 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338495 SCANS=16956 57.0336 30.0 59.012798 38.0 65.002296 25.0 69.0336 34.0 73.028397 23.0 79.956299 50.0 80.964302 60.0 83.049301 21.0 93.0336 42.0 95.0495 23.0 96.9589 25.0 107.049202 22.0 109.064796 35.0 121.064796 28.0 123.080498 46.0 133.065002 65.0 135.080597 32.0 137.096695 29.0 146.036499 35.0 147.080994 64.0 149.059998 41.0 149.096497 46.0 157.065308 27.0 159.044693 27.0 161.060196 42.0 161.096497 32.0 173.059906 32.0 175.039703 105.0 175.075897 370.0 175.112106 90.0 177.055099 85.0 177.091797 40.0 177.128006 28.0 189.092102 25.0 191.070801 45.0 191.107101 50.0 201.055603 154.0 201.091507 66.0 201.128006 90.0 203.106705 30.0 204.114899 22.0 219.027695 38.0 219.066193 999.0 219.102997 233.0 219.139008 216.0 245.118698 46.0 263.056793 475.0 263.093689 280.0 263.129303 384.0 263.164703 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338496 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 85.9891 Da; putative annotation: N/A; putative formula: C5H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338496 SCANS=16957 87.009903 55.0 103.053299 121.0 119.050201 259.0 140.051498 352.0 165.053101 535.0 167.060196 999.0 209.073303 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338497 PEPMASS=295.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 102.0332 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230823_NEG_B3:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338497 SCANS=16958 57.034901 67.0 58.0303 68.0 59.014099 424.0 69.034897 56.0 71.014198 221.0 72.993401 202.0 73.0299 92.0 75.009201 134.0 80.917 60.0 85.029999 177.0 87.009102 798.0 89.024696 205.0 96.960403 79.0 99.009201 71.0 101.024902 398.0 103.004501 149.0 105.020302 69.0 108.046097 66.0 113.025299 154.0 115.004303 108.0 115.039902 70.0 119.035797 101.0 122.061996 73.0 125.024696 69.0 128.036804 58.0 129.020203 101.0 138.056396 64.0 143.035507 59.0 148.077103 83.0 163.025803 283.0 164.072601 88.0 189.104507 79.0 190.087997 194.0 205.036606 160.0 207.078201 59.0 207.1147 236.0 233.094604 213.0 233.128601 94.0 235.047897 78.0 251.073898 57.0 251.105804 432.0 251.141403 227.0 259.167786 169.0 276.880005 164.0 277.085907 122.0 277.120789 75.0 294.845612 71.0 295.065887 297.0 295.097687 999.0 295.132202 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338498 PEPMASS=403.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 242.2601 Da; putative annotation: N/A; putative formula: C12H30N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_C10_263:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338498 SCANS=16959 51.9916 116.0 59.013 706.0 66.715401 195.0 71.0131 937.0 73.0289 373.0 83.013496 216.0 84.284401 153.0 85.028999 529.0 90.354401 139.0 92.095299 166.0 101.0242 999.0 113.024399 384.0 161.046005 232.0 188.275497 155.0 250.548996 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338499 PEPMASS=525.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 332.2351 Da; putative annotation: N/A; putative formula: C21H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T2:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338499 SCANS=16960 54.2062 62.0 57.034302 67.0 59.013599 315.0 61.395199 79.0 63.708302 70.0 65.798302 88.0 71.014 282.0 72.993301 92.0 75.008797 131.0 85.030098 180.0 86.720802 79.0 89.0252 79.0 95.014297 131.0 100.989799 82.0 132.486404 86.0 140.130997 84.0 142.638306 86.0 211.260498 87.0 287.237915 225.0 331.22879 588.0 344.771698 94.0 421.373596 101.0 525.270813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338500 PEPMASS=243.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338500 SCANS=16961 57.0336 436.0 59.012798 999.0 71.012901 129.0 71.049103 54.0 72.992104 84.0 73.028503 404.0 75.007797 72.0 81.033501 50.0 83.0494 125.0 85.028503 130.0 87.007797 447.0 87.044098 56.0 95.0494 111.0 97.064796 462.0 99.044197 183.0 101.0597 588.0 109.064903 58.0 111.043999 118.0 111.080399 112.0 113.0233 71.0 113.0597 184.0 115.039001 87.0 121.064903 53.0 123.080597 121.0 125.0597 81.0 125.096199 586.0 127.075104 54.0 137.096298 269.0 139.039001 244.0 139.075607 130.0 141.091293 171.0 145.049896 140.0 153.091202 106.0 155.070694 53.0 155.106995 673.0 167.070602 86.0 169.086304 266.0 171.101501 125.0 181.086197 163.0 181.122604 161.0 183.101898 247.0 185.081299 232.0 199.097107 490.0 199.130798 96.0 201.075699 58.0 219.636795 88.0 225.076202 57.0 225.113007 66.0 243.087494 538.0 243.123505 959.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338501 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam A (delta mass: 25.0052 Da; putative annotation: N/A; putative formula: H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ_CCP:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338501 SCANS=16962 50.616501 64.0 57.502102 68.0 100.857498 71.0 130.982697 97.0 137.023804 148.0 146.960495 107.0 158.976807 120.0 174.955002 200.0 191.034607 73.0 202.062698 112.0 205.050705 147.0 218.057297 332.0 246.053604 583.0 256.037109 112.0 259.023987 216.0 261.076508 129.0 274.048492 999.0 289.071411 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338502 PEPMASS=377.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[2-(2-Furyl)-2-oxoethyl]-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one (delta mass: 76.0201 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CCP:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338502 SCANS=16963 53.260799 39.0 75.345001 39.0 81.530197 44.0 151.794998 44.0 181.913101 42.0 201.428299 46.0 224.204895 88.0 246.300797 38.0 257.060211 57.0 273.054993 283.0 301.050598 999.0 307.726288 42.0 333.076996 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338503 PEPMASS=133.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FUMARATE (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338503 SCANS=16964 59.012501 15.0 71.012497 181.0 72.991798 43.0 75.007401 204.0 87.007599 11.0 87.0439 11.0 89.023201 106.0 99.924599 12.0 103.038803 18.0 115.002602 312.0 115.919601 999.0 116.9198 54.0 132.8992 17.0 132.922501 106.0 133.013199 177.0 133.049194 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338504 PEPMASS=621.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 442.1027 Da; putative annotation: N/A; putative formula: C30H18O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338504 SCANS=16965 51.0098 18.0 58.005299 30.0 59.013199 199.0 71.013298 317.0 72.9925 35.0 81.034203 35.0 83.049896 211.0 85.029297 63.0 89.0242 388.0 91.865799 23.0 93.034302 177.0 94.679001 23.0 95.014099 37.0 101.024696 155.0 102.364403 23.0 106.046501 24.0 109.029503 309.0 111.045303 285.0 113.024399 176.0 115.514198 21.0 119.035103 117.0 121.029404 137.0 123.045197 250.0 137.0242 91.0 153.487503 23.0 155.035095 238.0 161.0457 68.0 179.056107 390.0 241.238693 26.0 267.086792 26.0 285.098114 999.0 323.097504 27.0 359.07309 64.0 429.138306 65.0 447.149506 99.0 585.181885 438.0 621.159424 656.0 621.419373 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338505 PEPMASS=311.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 149.0369 Da; putative annotation: N/A; putative formula: C10H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338505 SCANS=16966 51.345699 121.0 56.871201 130.0 59.0135 161.0 60.908798 116.0 68.995796 198.0 70.985703 120.0 78.035202 285.0 83.830902 135.0 106.891502 159.0 110.527496 134.0 113.025398 175.0 136.353607 124.0 150.095001 153.0 153.031601 999.0 159.239594 163.0 162.020798 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338506 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 164.0481 Da; putative annotation: N/A; putative formula: C10H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338506 SCANS=16967 59.013599 762.0 61.486 144.0 62.029999 149.0 67.018799 240.0 68.995697 171.0 71.013802 999.0 72.993202 330.0 75.009003 345.0 85.0299 819.0 88.914597 146.0 95.014397 258.0 96.960602 215.0 97.786201 149.0 99.0093 216.0 113.025497 402.0 117.608498 172.0 123.009903 668.0 123.0466 177.0 181.0513 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338507 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 269.1434 Da; putative annotation: N/A; putative formula: C16H20N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338507 SCANS=16968 51.4137 64.0 55.0186 100.0 57.034302 290.0 57.315498 79.0 59.013802 787.0 61.200199 72.0 63.207199 62.0 71.014 999.0 72.993103 430.0 75.008904 613.0 75.449303 63.0 75.454201 61.0 85.030098 684.0 85.034401 72.0 87.009102 347.0 97.066299 155.0 99.0093 181.0 113.025597 554.0 115.056602 104.0 145.030197 147.0 159.0457 151.0 231.882095 84.0 270.114899 379.0 271.122314 475.0 278.050812 79.0 285.207611 376.0 286.145508 429.0 295.54129 81.0 461.241394 773.0 462.24231 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338508 PEPMASS=605.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 102.0355 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:5013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338508 SCANS=16969 71.010597 400.0 81.033401 171.0 83.008698 171.0 88.754097 171.0 89.023003 400.0 97.0252 200.0 101.021896 599.0 113.023399 171.0 114.998199 171.0 119.0327 200.0 125.021698 171.0 133.015106 171.0 141.020706 171.0 143.030502 400.0 161.044495 999.0 179.054993 999.0 217.023193 171.0 221.079193 171.0 263.070099 200.0 281.091187 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338509 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 160.0375 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:5679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338509 SCANS=16970 59.011002 333.0 61.989601 333.0 69.032898 285.0 71.013298 666.0 83.011902 285.0 85.025299 285.0 89.019798 666.0 97.0289 666.0 98.9991 333.0 101.027199 333.0 109.026604 285.0 111.004799 285.0 113.017303 999.0 115.040199 285.0 119.029602 666.0 126.056297 285.0 126.996902 285.0 128.623901 285.0 141.0177 333.0 143.032593 999.0 149.046295 285.0 151.043198 285.0 155.0 333.0 156.128799 285.0 157.008102 285.0 159.0345 285.0 161.043503 999.0 167.077301 285.0 169.004807 285.0 173.031494 285.0 179.058105 666.0 184.971695 285.0 186.041702 285.0 190.063904 285.0 216.0802 285.0 221.066803 666.0 240.0858 285.0 243.1091 285.0 251.092896 285.0 254.9245 333.0 258.920685 285.0 259.054199 285.0 261.069 285.0 353.944702 285.0 357.028992 285.0 358.87439 333.0 376.909485 333.0 400.880188 333.0 501.089813 333.0 501.313202 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338510 PEPMASS=331.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 170.1311 Da; putative annotation: N/A; putative formula: C10H18O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338510 SCANS=16971 55.018101 81.0 59.0131 272.0 59.327999 45.0 60.755199 40.0 71.013199 834.0 73.028801 362.0 83.013397 116.0 85.028999 304.0 87.044899 55.0 89.024002 109.0 95.013397 51.0 97.029297 44.0 99.008598 125.0 101.024101 595.0 108.110298 43.0 113.0243 364.0 115.076401 47.0 121.538902 46.0 125.097099 409.0 143.035599 55.0 151.739304 47.0 158.745605 51.0 159.029907 78.0 161.045807 274.0 171.103806 49.0 173.082397 122.0 187.097702 999.0 293.937592 52.0 331.141296 62.0 331.177307 138.0 331.214294 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338511 PEPMASS=653.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 502.3678 Da; putative annotation: N/A; putative formula: C32H46N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338511 SCANS=16972 50.933102 178.0 54.189098 195.0 56.369099 184.0 57.905701 176.0 59.012199 838.0 71.0121 359.0 73.047897 248.0 78.957497 294.0 85.028 190.0 89.022797 777.0 100.650101 227.0 101.023003 388.0 104.415199 207.0 113.022797 349.0 121.027702 363.0 125.095802 817.0 127.212898 200.0 133.050797 227.0 159.214005 228.0 187.097198 999.0 219.174606 271.0 243.531494 237.0 351.434509 272.0 486.987213 345.0 585.365417 340.0 653.448303 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338512 PEPMASS=441.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 182.0681 Da; putative annotation: N/A; putative formula: C10H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338512 SCANS=16973 89.028198 43.0 96.971603 219.0 98.958801 15.0 98.977798 92.0 100.038902 61.0 119.030602 17.0 156.987503 77.0 156.998093 19.0 161.044998 58.0 168.986298 80.0 179.060394 267.0 199.002594 173.0 210.993896 166.0 229.012802 93.0 259.014191 494.0 271.012604 25.0 341.113403 355.0 379.067291 999.0 379.082489 30.0 441.172607 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338513 PEPMASS=634.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 198.0294 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338513 SCANS=16974 119.050003 43.0 145.028305 31.0 162.054092 14.0 165.057999 11.0 193.046494 29.0 206.045197 52.0 283.152893 42.0 284.159302 34.0 285.169891 22.0 290.188293 66.0 316.168396 364.0 317.173615 25.0 349.202606 38.0 350.201996 28.0 436.224609 999.0 437.226715 98.0 478.263794 25.0 634.223389 29.0 634.279114 13.0 634.337097 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338514 PEPMASS=610.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 45.9497 Da; putative annotation: N/A; putative formula: H-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:5939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338514 SCANS=16975 156.012207 51.0 204.571701 54.0 237.222397 280.0 263.238007 235.0 265.253296 184.0 271.209991 205.0 282.281311 267.0 283.264496 120.0 305.051697 121.0 305.113495 51.0 308.295502 999.0 324.28949 158.0 338.269287 62.0 340.317108 57.0 355.033295 61.0 516.513123 81.0 532.513672 82.0 534.524475 218.0 564.536621 692.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338515 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L_DOPA (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338515 SCANS=16976 70.029999 131.0 74.024902 999.0 74.921204 13.0 76.007698 16.0 82.121201 14.0 84.045502 15.0 86.0252 17.0 88.919701 18.0 88.960197 17.0 94.030403 32.0 98.025497 168.0 107.051201 38.0 109.030502 29.0 115.077499 87.0 115.685097 16.0 116.0364 343.0 121.0308 20.0 122.037598 18.0 123.045898 222.0 133.811798 18.0 135.045395 543.0 135.054993 30.0 176.070007 104.0 176.106293 41.0 179.033096 346.0 194.080597 146.0 194.117294 19.0 196.060196 375.0 198.933807 17.0 238.071503 516.0 238.109299 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338516 PEPMASS=238.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 59.954 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:5307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338516 SCANS=16977 59.012402 538.0 60.0158 33.0 61.986801 27.0 71.012497 19.0 74.0233 60.0 75.007202 50.0 78.957397 13.0 87.007103 21.0 89.022903 29.0 96.958504 12.0 103.918503 31.0 117.926804 11.0 124.005699 26.0 124.049004 10.0 130.308304 10.0 134.059296 150.0 141.015503 51.0 156.026398 22.0 156.063904 52.0 157.0103 17.0 157.085098 120.0 157.121506 17.0 161.044006 30.0 163.0858 20.0 177.901505 28.0 177.970596 16.0 178.049194 999.0 179.054001 260.0 180.054398 32.0 181.896194 33.0 194.978699 14.0 195.980499 65.0 196.977798 18.0 223.026505 167.0 237.869507 194.0 237.920898 13.0 238.004593 94.0 238.073898 124.0 238.104507 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338517 PEPMASS=991.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 830.4239 Da; putative annotation: N/A; putative formula: C46H58N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338517 SCANS=16978 71.012604 838.0 72.9916 152.0 73.028 192.0 74.9375 80.0 75.0075 401.0 78.957703 224.0 83.012604 164.0 85.028198 890.0 87.007301 339.0 87.043503 110.0 89.023201 575.0 91.8004 240.0 92.926498 75.0 95.012497 235.0 96.959 165.0 96.968102 290.0 99.007698 576.0 101.023201 785.0 103.038597 220.0 106.170097 77.0 113.023201 779.0 115.039001 167.0 119.033897 199.0 121.387001 79.0 125.022903 88.0 131.033905 376.0 135.044403 123.0 139.002808 137.0 143.033798 454.0 145.049606 130.0 157.013 147.0 161.045105 125.0 163.060104 186.0 173.567001 78.0 205.071304 315.0 229.6091 84.0 244.992798 77.0 299.756409 92.0 300.371613 75.0 320.320099 79.0 587.316772 103.0 587.987976 106.0 588.347778 91.0 588.716675 83.0 917.394287 99.0 918.041687 82.0 918.716187 95.0 937.47699 102.0 955.491577 999.0 956.490479 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338518 PEPMASS=349.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 196.0367 Da; putative annotation: N/A; putative formula: C9H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338518 SCANS=16979 50.948101 16.0 59.012299 56.0 71.012299 42.0 72.991501 45.0 74.715401 15.0 75.0075 21.0 75.026901 12.0 80.048798 13.0 81.033096 19.0 82.543404 13.0 89.023003 36.0 91.270599 14.0 91.7994 55.0 95.012604 19.0 98.924599 13.0 99.043503 43.0 101.022903 37.0 102.104897 12.0 107.012299 78.0 108.020302 134.0 109.028099 373.0 113.023003 30.0 120.043999 16.0 123.0075 211.0 123.044197 22.0 125.023102 40.0 135.043793 687.0 135.054504 24.0 145.064301 20.0 147.016205 14.0 151.002396 328.0 151.038406 18.0 152.0103 985.0 152.0466 115.0 153.018204 999.0 153.054306 289.0 195.029007 19.0 232.432205 15.0 292.863007 16.0 301.122314 15.0 331.583588 14.0 349.092804 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338519 PEPMASS=346.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-QUINOLINECARBOXYLATE (delta mass: 174.1083 Da; putative annotation: N/A; putative formula: C9H18OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338519 SCANS=16980 53.934601 42.0 69.012604 38.0 73.4702 37.0 80.7771 38.0 83.896698 37.0 92.593697 37.0 103.941498 43.0 105.973099 37.0 109.889198 34.0 113.133598 36.0 114.662498 41.0 126.984703 38.0 128.0504 999.0 129.048004 79.0 129.053696 900.0 130.087097 182.0 131.0905 47.0 134.550201 44.0 139.215195 35.0 172.040207 436.0 172.097504 155.0 173.043503 423.0 173.100601 97.0 173.454102 84.0 173.462997 112.0 195.041199 42.0 212.548492 45.0 278.741211 40.0 286.0802 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338520 PEPMASS=527.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 186.0079 Da; putative annotation: N/A; putative formula: C10H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338520 SCANS=16981 51.163399 25.0 55.774899 26.0 58.9827 27.0 59.0131 56.0 71.013199 110.0 74.606598 24.0 75.904999 31.0 80.656097 27.0 84.796898 24.0 89.024002 147.0 101.0242 125.0 107.7285 33.0 113.024002 62.0 119.034798 69.0 125.024002 41.0 139.869904 33.0 159.110306 36.0 168.698395 36.0 179.056305 64.0 182.088303 32.0 235.268707 32.0 323.099396 249.0 340.079498 35.0 477.123901 60.0 491.140808 244.0 527.116516 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338521 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 132.0574 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338521 SCANS=16982 55.0187 41.0 57.034302 50.0 59.013699 368.0 59.0168 13.0 67.018898 26.0 68.998199 29.0 71.013901 246.0 72.993401 64.0 73.029503 11.0 75.008904 109.0 79.957497 59.0 83.014198 19.0 84.022102 15.0 85.029999 216.0 85.035004 10.0 87.0093 116.0 89.024902 37.0 95.014702 48.0 99.009598 114.0 103.004799 26.0 106.043701 22.0 111.009903 13.0 113.025902 305.0 113.033897 14.0 115.004997 34.0 117.020897 39.0 119.051498 70.0 129.020401 12.0 133.066803 16.0 134.028 17.0 134.038605 999.0 149.061798 228.0 157.015594 11.0 175.025604 135.0 183.012894 95.0 197.028503 33.0 200.761093 11.0 325.093201 292.0 325.183807 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338522 PEPMASS=355.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propylparaben (delta mass: 176.0286 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_posneg:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338522 SCANS=16983 71.013 141.0 71.013298 244.0 71.013603 325.0 71.013901 260.0 71.014099 152.0 72.992699 128.0 72.992996 128.0 75.0084 164.0 75.008698 187.0 75.009003 130.0 85.028603 223.0 85.028999 418.0 85.029404 606.0 85.0298 549.0 85.030098 337.0 85.030502 140.0 87.008904 136.0 93.033699 226.0 93.034103 404.0 93.0345 557.0 93.034897 469.0 93.0354 280.0 95.013199 196.0 95.013603 315.0 95.014 344.0 95.014503 233.0 99.008301 205.0 99.008797 271.0 99.0093 214.0 108.0215 195.0 108.022003 196.0 113.023201 275.0 113.023697 521.0 113.0243 761.0 113.024902 693.0 113.025398 428.0 113.026001 183.0 136.016006 162.0 136.016693 182.0 137.024399 173.0 137.025208 141.0 145.0616 139.0 179.068497 261.0 179.069595 585.0 179.070801 934.0 179.071899 999.0 179.072998 670.0 179.074203 344.0 183.017593 141.0 293.091797 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338523 PEPMASS=291.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 112.0152 Da; putative annotation: trans-Glutaconic acid; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338523 SCANS=16984 55.017502 14.0 59.012402 301.0 60.0158 61.0 61.016701 40.0 61.9869 26.0 67.608704 28.0 68.996696 17.0 71.012398 530.0 72.991699 127.0 73.028 114.0 75.007301 86.0 83.012299 42.0 85.028099 132.0 87.007202 56.0 89.023003 61.0 95.012299 38.0 97.027901 15.0 99.007401 49.0 101.023003 149.0 111.007301 91.0 113.023003 424.0 115.002098 16.0 116.927399 28.0 125.022903 16.0 127.002197 22.0 129.018005 999.0 131.0336 21.0 141.017899 17.0 143.033798 19.0 159.0289 22.0 161.044296 140.0 206.974396 14.0 219.050201 15.0 230.977295 20.0 232.924393 35.0 246.904297 32.0 263.871613 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338524 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 108.0213 Da; putative annotation: 4-Hydroxy-6-methyl-2-pyrone; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338524 SCANS=16985 54.145 100.0 55.891201 101.0 59.012402 175.0 64.767601 105.0 67.357697 103.0 71.012604 192.0 78.616203 122.0 81.033096 588.0 85.027702 321.0 86.704498 131.0 113.022903 274.0 125.022797 999.0 159.631699 126.0 181.035706 315.0 228.916306 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338525 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 118.0264 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338525 SCANS=16986 54.2519 14.0 55.018299 14.0 58.005299 57.0 59.013199 156.0 71.013199 99.0 72.876503 16.0 72.992599 105.0 73.0289 40.0 77.093102 17.0 83.013496 58.0 85.292801 18.0 89.024002 119.0 89.522598 15.0 99.008499 40.0 112.201599 20.0 113.024101 19.0 117.019302 999.0 127.392303 19.0 163.027802 29.0 177.019608 20.0 178.3853 16.0 189.040802 23.0 201.810196 19.0 207.015594 48.0 207.051605 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338526 PEPMASS=304.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 59.9653 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338526 SCANS=16987 59.0135 127.0 61.987801 86.0 66.035202 26.0 81.994698 28.0 94.030899 15.0 96.008904 131.0 98.025002 85.0 108.046898 65.0 121.030296 224.0 125.036102 140.0 134.026993 36.0 135.056305 55.0 136.041199 101.0 137.038101 147.0 140.031204 139.0 141.021698 19.0 150.055801 58.0 153.062195 116.0 153.076004 19.0 154.050095 243.0 154.068604 214.0 156.081604 39.0 168.0336 142.0 178.065201 63.0 179.0448 84.0 184.049698 64.0 186.048904 86.0 190.018204 606.0 196.071594 110.0 196.076996 132.0 199.056396 89.0 201.069305 100.0 222.076401 47.0 226.066406 224.0 227.051193 106.0 244.076401 999.0 244.100296 25.0 304.052185 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338527 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 308.09 Da; putative annotation: N/A; putative formula: C18H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_4:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338527 SCANS=16988 57.033501 170.0 59.012798 775.0 71.012901 401.0 72.992203 166.0 73.028397 154.0 75.007599 100.0 80.9645 110.0 81.0336 108.0 83.012703 139.0 85.028603 204.0 87.007797 185.0 89.0233 717.0 97.028397 103.0 99.007401 112.0 101.023399 160.0 107.049004 106.0 110.974403 113.0 111.043503 112.0 113.023598 159.0 115.038696 100.0 123.044098 159.0 125.023598 128.0 129.888199 98.0 131.034805 97.0 137.023804 106.0 137.059204 130.0 149.060501 136.0 153.055298 104.0 155.034607 125.0 158.041 99.0 162.838104 120.0 163.076096 114.0 189.053101 124.0 191.107803 110.0 196.977402 98.0 203.107498 191.0 221.151794 427.0 229.124496 145.0 247.098495 119.0 247.135605 144.0 291.125 181.0 303.154602 98.0 309.135406 97.0 329.139587 111.0 335.116608 228.0 353.08429 154.0 353.125885 320.0 379.108093 175.0 397.112 999.0 397.160187 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338528 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338528 SCANS=16989 57.0336 232.0 59.012901 287.0 71.012802 221.0 74.023697 87.0 75.007797 344.0 85.028397 999.0 87.007599 458.0 87.731598 73.0 89.023499 296.0 97.028297 87.0 99.008003 227.0 111.007698 113.0 112.9907 80.0 115.919601 81.0 126.681396 73.0 129.018402 989.0 141.018402 192.0 159.029205 384.0 162.319397 75.0 177.0401 89.0 261.511902 80.0 296.138 79.0 303.070587 855.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338529 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 224.0839 Da; putative annotation: N/A; putative formula: C15H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338529 SCANS=16990 53.2285 63.0 54.890499 64.0 59.012901 419.0 60.043598 76.0 65.368599 68.0 67.3442 71.0 71.0131 383.0 88.987701 232.0 89.023804 639.0 90.425903 102.0 91.912102 100.0 91.914497 188.0 95.276299 89.0 101.0242 307.0 104.919403 88.0 107.013397 91.0 113.0242 128.0 119.035004 138.0 123.0084 122.0 125.0243 436.0 126.907303 84.0 131.472 86.0 135.045197 182.0 155.323105 86.0 158.339798 88.0 162.032303 189.0 165.055893 111.0 169.014099 999.0 177.055603 630.0 178.602905 84.0 191.071198 86.0 203.071304 336.0 205.049393 93.0 206.695297 90.0 223.352005 95.0 227.068893 129.0 259.6138 93.0 261.003693 93.0 262.972992 101.0 268.179993 92.0 299.990814 110.0 300.999115 295.0 325.107788 218.0 349.105804 173.0 350.109985 191.0 374.135895 119.0 389.160797 182.0 521.203613 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338530 PEPMASS=451.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 278.0044 Da; putative annotation: N/A; putative formula: C8H12N2O3P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:7076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338530 SCANS=16991 59.013 50.0 71.013199 114.0 72.464104 37.0 73.028801 88.0 85.0289 43.0 87.044701 83.0 89.024002 76.0 91.912498 81.0 91.9151 37.0 93.034203 143.0 99.008698 37.0 101.0242 72.0 111.044998 132.0 113.099403 38.0 123.008499 40.0 124.552299 38.0 125.024399 142.0 137.024307 111.0 151.003098 44.0 151.039902 50.0 155.035004 131.0 158.099899 45.0 163.039993 48.0 168.006195 58.0 169.014206 330.0 173.045303 999.0 179.035294 54.0 184.514297 47.0 191.035095 57.0 203.035294 87.0 207.029694 98.0 217.014297 54.0 231.029907 151.0 242.991104 97.0 245.008698 46.0 245.104095 46.0 247.024506 345.0 251.019699 76.0 260.237213 39.0 261.003601 90.0 273.003693 306.0 275.019897 86.0 291.014801 114.0 301.000305 71.0 337.032501 40.0 351.035797 196.0 352.038513 42.0 373.017609 322.0 374.021698 53.0 450.2659 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338531 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 104.0622 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:8116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338531 SCANS=16992 50.470501 59.0 55.609699 62.0 59.0131 257.0 60.4179 70.0 60.7677 72.0 61.987701 203.0 63.174099 68.0 71.013199 257.0 71.671997 82.0 72.001297 83.0 73.028801 164.0 85.029099 152.0 89.024101 192.0 89.566704 76.0 91.913803 229.0 93.789001 82.0 97.503403 89.0 101.024101 186.0 113.024498 127.0 113.390198 80.0 119.035004 204.0 125.024101 119.0 161.060898 94.0 169.014099 484.0 181.087204 202.0 203.071594 121.0 221.118103 109.0 223.891998 91.0 239.119598 90.0 283.327515 82.0 300.998596 119.0 325.107605 230.0 327.145203 999.0 328.148895 286.0 351.647888 99.0 367.265686 92.0 402.086914 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338532 PEPMASS=451.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 258.1264 Da; putative annotation: N/A; putative formula: C9H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338532 SCANS=16993 57.033699 383.0 59.012901 845.0 69.0336 238.0 71.012901 514.0 72.992104 999.0 73.028503 901.0 75.007896 541.0 83.012901 270.0 83.049103 210.0 85.028603 513.0 87.007599 732.0 87.044197 316.0 95.049301 362.0 97.028603 426.0 99.007797 309.0 99.044296 337.0 101.023399 317.0 107.049301 240.0 109.028603 300.0 111.044403 347.0 113.023598 341.0 121.064796 253.0 123.044701 426.0 125.059998 319.0 127.039398 258.0 137.060699 395.0 150.056107 198.0 151.076004 269.0 153.054901 226.0 163.075897 237.0 165.055298 222.0 175.076508 247.0 177.091705 272.0 187.076706 207.0 193.087402 222.0 201.091599 226.0 215.070099 197.0 217.085297 201.0 225.776505 219.0 229.0867 209.0 229.123398 221.0 257.118286 227.0 315.125 305.0 333.135803 205.0 349.130188 205.0 377.121094 217.0 407.173309 242.0 409.193207 203.0 417.176514 213.0 421.148712 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338533 PEPMASS=365.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scutellarein (delta mass: 79.9652 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338533 SCANS=16994 119.049797 31.0 165.018997 50.0 171.0448 11.0 185.059906 28.0 187.039398 22.0 197.060196 14.0 199.0383 11.0 213.055405 52.0 229.049805 11.0 241.050797 92.0 257.043396 12.0 268.036896 25.0 270.045288 16.0 283.059998 46.0 285.04361 999.0 365.003204 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338534 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338534 SCANS=16995 59.012699 999.0 61.9874 295.0 71.012901 520.0 75.008003 347.0 75.486504 202.0 89.023499 852.0 90.729698 257.0 101.023499 910.0 101.720802 229.0 109.305801 216.0 113.023598 455.0 119.034302 382.0 127.051102 217.0 128.034897 519.0 131.033997 369.0 143.509903 217.0 147.065308 467.0 178.366501 190.0 182.621994 198.0 194.010696 242.0 207.087799 333.0 222.634399 368.0 326.297302 234.0 369.098297 480.0 369.144104 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338535 PEPMASS=264.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338535 SCANS=16996 78.918404 18.0 121.029404 66.0 131.013794 20.0 149.024307 275.0 161.0242 12.0 175.003693 231.0 177.019302 999.0 177.091904 16.0 177.128204 15.0 193.013702 11.0 220.900803 15.0 221.009201 636.0 221.044998 13.0 221.080597 19.0 221.117599 24.0 264.890594 36.0 264.999115 96.0 265.071991 50.0 265.108612 36.0 265.144897 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338536 PEPMASS=373.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 16.0888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_12HRS_4_Lipid_018_NEG_23Nov16_Precious_HSS-T3_A924:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338536 SCANS=16997 85.162498 65.0 95.189903 40.0 97.139702 230.0 113.132797 195.0 125.088402 91.0 127.223198 25.0 137.253204 354.0 151.073807 36.0 153.116806 644.0 155.3703 23.0 165.287003 119.0 175.301102 35.0 181.999207 67.0 183.260803 24.0 191.306503 21.0 197.251801 89.0 211.337906 62.0 225.440796 92.0 227.2957 54.0 239.229904 40.0 243.266602 82.0 253.330994 30.0 257.129303 75.0 258.368286 113.0 265.0737 38.0 272.963806 40.0 283.368896 53.0 284.117004 125.0 285.2211 251.0 291.410614 48.0 301.453888 51.0 307.759186 67.0 310.359589 68.0 311.160004 92.0 313.247314 999.0 315.139313 166.0 316.069305 59.0 320.254791 65.0 327.443787 78.0 329.278595 176.0 335.239197 27.0 338.005005 29.0 339.218689 72.0 340.400391 28.0 343.30249 71.0 346.20459 137.0 355.324402 679.0 357.17511 509.0 372.310791 357.0 373.341095 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338537 PEPMASS=1171.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 668.2551 Da; putative annotation: N/A; putative formula: C40H37N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338537 SCANS=16998 85.032799 15.0 87.011398 41.0 89.023399 50.0 91.040199 10.0 97.029701 16.0 99.045601 179.0 101.0242 62.0 113.0243 156.0 113.060204 93.0 119.032303 36.0 125.023903 32.0 131.036301 22.0 141.056595 78.0 143.035706 150.0 144.048004 10.0 149.043793 23.0 161.044907 157.0 162.053207 26.0 171.070694 14.0 173.955597 16.0 179.055099 166.0 189.075302 30.0 201.075302 43.0 203.054398 150.0 204.061096 21.0 221.066193 152.0 243.082397 13.0 251.094299 11.0 261.098297 74.0 262.099915 12.0 263.077698 86.0 281.089111 13.0 303.111298 80.0 304.104492 16.0 323.098785 73.0 341.111389 43.0 405.160614 14.0 485.151398 999.0 486.153015 108.0 503.161804 212.0 504.162994 16.0 585.206482 764.0 586.206299 205.0 587.203674 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338538 PEPMASS=275.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 18.0205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338538 SCANS=16999 57.034801 65.0 59.006599 76.0 69.030502 65.0 74.031502 65.0 80.9618 76.0 85.020103 65.0 85.985603 65.0 98.054604 65.0 99.025597 65.0 101.025703 65.0 104.345299 65.0 113.017197 65.0 125.024803 65.0 126.049896 65.0 127.109299 65.0 131.983093 65.0 157.007996 65.0 165.081299 65.0 166.988098 65.0 171.093903 151.0 176.003799 65.0 177.128006 65.0 178.988403 76.0 181.123093 65.0 184.0495 65.0 185.090103 76.0 189.080704 65.0 191.0298 65.0 194.530502 65.0 195.140594 303.0 196.988403 76.0 197.116699 76.0 199.098694 76.0 201.116592 76.0 203.086594 65.0 211.134003 65.0 213.137894 76.0 215.122498 76.0 218.030502 65.0 219.021393 65.0 221.112595 76.0 229.139999 151.0 231.020203 76.0 231.167694 151.0 232.629395 65.0 239.128403 151.0 257.134796 999.0 260.177094 65.0 273.121887 65.0 275.136993 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338539 PEPMASS=230.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 27.9994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:12447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338539 SCANS=17000 52.205799 36.0 54.733601 33.0 57.861698 39.0 62.693001 37.0 77.660698 44.0 80.4589 49.0 82.568703 34.0 92.220299 44.0 97.930603 45.0 99.924698 41.0 116.070702 241.0 128.034302 95.0 146.044296 241.0 146.080994 181.0 148.571304 49.0 174.060593 54.0 184.0439 48.0 200.039703 76.0 202.055099 999.0 216.215698 48.0 224.626297 46.0 230.0504 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338540 PEPMASS=433.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 261.1041 Da; putative annotation: N/A; putative formula: C12H23NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338540 SCANS=17001 71.012802 37.0 145.029404 12.0 146.081406 50.0 171.0439 15.0 172.039795 999.0 173.023697 49.0 189.001007 218.0 198.055695 28.0 200.071198 17.0 203.0168 15.0 204.011993 29.0 226.050797 24.0 230.028107 26.0 232.0439 81.0 286.053314 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338541 PEPMASS=221.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 69.8749 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03859:scan:3531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338541 SCANS=17002 53.1618 13.0 57.258202 14.0 58.029301 76.0 58.4389 15.0 60.057999 14.0 64.849197 13.0 71.646103 13.0 80.964897 35.0 81.034302 69.0 87.925102 81.0 91.354401 15.0 92.465698 14.0 94.980797 16.0 100.683899 16.0 103.920197 165.0 105.378197 15.0 106.943703 29.0 110.061096 62.0 122.0299 14.0 123.946297 42.0 124.040298 99.0 132.959396 65.0 137.048004 23.0 150.022903 158.0 150.056 34.0 152.071594 999.0 158.377899 15.0 166.050995 194.0 176.949203 24.0 200.201401 15.0 208.794601 13.0 222.007294 90.0 222.042694 19.0 222.077301 33.0 222.113403 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338542 PEPMASS=443.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 294.1842 Da; putative annotation: N/A; putative formula: C18H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D12:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338542 SCANS=17003 51.2668 26.0 52.547501 28.0 53.6478 27.0 57.034 26.0 57.263401 23.0 59.013199 299.0 63.218399 28.0 68.147102 27.0 68.502602 34.0 71.013397 246.0 73.028999 192.0 83.049797 34.0 85.029297 162.0 87.044998 44.0 89.024101 86.0 97.029297 51.0 99.008698 93.0 101.0243 462.0 104.280098 38.0 113.0242 183.0 125.0606 38.0 125.097504 123.0 125.4804 39.0 131.035004 366.0 155.107895 50.0 159.0298 67.0 161.045303 290.0 187.098297 120.0 291.181488 999.0 343.211304 34.0 423.225189 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338543 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338543 SCANS=17004 55.017601 38.0 57.033199 59.0 59.012501 256.0 69.033302 96.0 71.012497 200.0 71.048897 34.0 72.991798 351.0 73.028198 156.0 75.007301 71.0 80.963898 79.0 81.033203 60.0 83.012604 148.0 83.048897 77.0 85.028198 273.0 87.0075 454.0 87.0438 55.0 89.023201 77.0 93.033302 45.0 97.028297 77.0 99.0075 112.0 99.0439 127.0 101.023201 230.0 103.002502 60.0 109.028297 81.0 111.043999 88.0 113.023201 213.0 113.059799 35.0 115.002602 46.0 115.038902 57.0 117.018204 54.0 125.0233 63.0 127.038902 101.0 129.018402 121.0 131.034103 116.0 142.998001 35.0 143.033905 90.0 145.013397 82.0 145.049393 80.0 147.029205 33.0 153.018707 48.0 155.033997 80.0 161.0448 92.0 173.044907 74.0 175.059906 50.0 189.040894 40.0 191.056107 52.0 217.035095 274.0 217.070206 47.0 235.045807 999.0 235.082397 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338544 PEPMASS=388.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 209.033 Da; putative annotation: N/A; putative formula: C10H11NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338544 SCANS=17005 55.017502 95.0 59.012501 660.0 61.9869 371.0 71.008904 95.0 71.012497 722.0 72.007698 204.0 72.991997 107.0 73.028099 100.0 78.957603 163.0 82.028603 92.0 83.012398 122.0 85.028297 309.0 87.007401 192.0 89.023201 245.0 96.958801 880.0 100.002701 512.0 101.0233 323.0 108.007599 161.0 112.002899 999.0 112.420097 74.0 113.0233 403.0 115.566597 85.0 118.965103 134.0 119.844902 76.0 121.028503 77.0 123.008003 172.0 128.034195 695.0 129.037201 88.0 138.031906 154.0 150.016296 89.0 152.917007 134.0 153.054398 250.0 161.044403 200.0 183.991302 132.0 184.975998 86.0 194.927994 183.0 210.903702 111.0 212.901505 78.0 235.081696 138.0 254.854401 95.0 277.026215 84.0 288.882904 115.0 306.848694 131.0 312.843292 122.0 330.852997 169.0 334.841003 97.0 344.097198 241.0 370.867493 126.0 386.877106 85.0 388.089813 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338545 PEPMASS=453.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 284.0904 Da; putative annotation: N/A; putative formula: C14H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:4101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338545 SCANS=17006 71.012604 76.0 85.028297 45.0 95.012604 40.0 96.958801 204.0 97.028198 23.0 101.023598 44.0 107.012604 75.0 109.028297 88.0 111.007698 53.0 113.0233 72.0 121.028603 30.0 123.007599 187.0 123.0439 52.0 124.015503 45.0 125.014503 34.0 125.023399 492.0 136.987305 25.0 137.023499 48.0 139.001999 89.0 139.039093 37.0 140.010498 66.0 141.018005 33.0 149.023697 26.0 151.002899 188.0 151.039398 25.0 161.058807 23.0 168.005707 147.0 169.013504 469.0 170.016907 49.0 175.0383 23.0 180.912003 60.0 189.054993 116.0 190.058105 25.0 203.071503 42.0 205.050293 32.0 210.905304 24.0 245.082504 52.0 247.015701 23.0 248.878601 33.0 248.901199 33.0 260.873901 29.0 274.881287 26.0 288.882812 36.0 289.071808 255.0 290.075714 130.0 313.057007 999.0 314.060913 163.0 316.885315 31.0 434.821411 29.0 453.103394 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338546 PEPMASS=349.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 170.1304 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:11376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338546 SCANS=17007 50.662201 122.0 51.0933 102.0 54.284199 119.0 55.2164 114.0 56.499199 123.0 57.256199 122.0 59.013199 552.0 59.695301 127.0 66.042297 127.0 71.013397 184.0 79.287697 138.0 85.836502 137.0 89.024101 300.0 95.746902 137.0 101.024597 185.0 112.985901 168.0 113.024696 183.0 119.035202 139.0 119.691902 191.0 139.051193 146.0 152.027695 150.0 187.133606 999.0 188.137405 180.0 199.948196 156.0 230.723297 142.0 276.311615 140.0 280.062592 156.0 349.036011 194.0 349.186707 982.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338547 PEPMASS=347.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dehydroascorbic acid (delta mass: 174.0164 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338547 SCANS=17008 52.593399 33.0 52.601501 40.0 53.805099 33.0 54.3092 34.0 57.033901 144.0 57.3974 36.0 60.117001 35.0 67.018402 58.0 68.997498 36.0 71.013397 999.0 71.017097 82.0 72.992599 52.0 73.029099 57.0 77.288399 35.0 82.773499 34.0 83.013397 177.0 85.028999 112.0 87.0084 93.0 92.068802 108.0 94.009201 46.0 96.993103 57.0 98.5271 46.0 98.781898 36.0 99.008698 201.0 111.008904 323.0 112.987999 593.0 115.003998 113.0 124.988098 71.0 127.004303 57.0 129.019302 472.0 132.424103 39.0 140.983704 40.0 142.998703 830.0 143.009705 56.0 145.014603 95.0 147.574402 44.0 173.009201 439.0 179.977707 38.0 242.1931 44.0 264.611115 42.0 325.208496 40.0 333.110687 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338548 PEPMASS=271.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 67.163 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:8549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338548 SCANS=17009 59.0135 223.0 72.992798 102.0 100.933701 155.0 116.050598 119.0 116.928596 109.0 130.065796 114.0 141.976105 77.0 142.066406 145.0 158.061096 665.0 186.056107 178.0 204.066696 999.0 209.191101 103.0 225.222595 413.0 226.050598 94.0 244.046997 111.0 253.183502 122.0 271.195709 146.0 271.228302 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338549 PEPMASS=968.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 508.1606 Da; putative annotation: N/A; putative formula: C26H20N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3001:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338549 SCANS=17010 71.019798 10.0 85.033997 10.0 89.028397 33.0 97.028999 13.0 101.025703 24.0 113.0243 26.0 125.024002 97.0 131.035004 49.0 139.041199 13.0 143.035004 14.0 149.044998 146.0 150.048096 10.0 166.051697 225.0 167.056396 17.0 191.056396 63.0 233.067993 91.0 293.088715 999.0 294.092896 73.0 295.097687 10.0 413.147003 33.0 460.148407 215.0 461.151093 17.0 506.155304 53.0 507.156799 10.0 543.964478 18.0 805.986084 62.0 806.989502 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338550 PEPMASS=230.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 71.0002 Da; putative annotation: N/A; putative formula: C2HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:2072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338550 SCANS=17011 76.063499 40.0 95.622101 34.0 99.924896 52.0 114.102501 45.0 115.054398 63.0 127.777199 42.0 131.049103 96.0 136.987595 38.0 142.065506 396.0 158.036301 108.0 159.044403 999.0 175.039703 302.0 181.003006 47.0 181.896606 294.0 184.875397 68.0 187.039993 96.0 187.488998 42.0 202.050095 157.0 202.886093 76.0 224.615997 79.0 230.045807 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338551 PEPMASS=471.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Resveratrol 4'-O-D-glucuronide (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338551 SCANS=17012 50.821999 11.0 50.929199 15.0 51.633301 12.0 54.320599 11.0 58.336399 16.0 59.013699 80.0 62.1404 12.0 71.013702 58.0 72.992897 18.0 75.008499 46.0 85.029404 173.0 87.008598 41.0 92.0634 22.0 93.483002 12.0 95.013802 57.0 99.008904 67.0 101.024399 14.0 103.0037 64.0 113.024399 720.0 115.0037 33.0 117.019302 53.0 117.144699 16.0 129.019394 55.0 157.014297 20.0 161.752197 14.0 175.024597 194.0 193.035904 30.0 227.071396 999.0 295.191803 43.0 330.110596 16.0 403.102997 392.0 471.220093 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338552 PEPMASS=727.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 546.1186 Da; putative annotation: N/A; putative formula: C20H27N4O10PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338552 SCANS=17013 52.1129 205.0 56.517899 175.0 59.0131 353.0 60.3894 179.0 62.7892 191.0 64.932999 175.0 71.012901 324.0 73.028603 235.0 76.706596 191.0 85.028603 179.0 89.023804 212.0 91.562202 196.0 101.023697 984.0 113.023697 210.0 115.075699 999.0 143.034302 278.0 148.251495 184.0 161.045593 312.0 163.060593 269.0 215.480804 299.0 215.492798 575.0 303.512787 556.0 318.55011 204.0 326.016815 197.0 421.063904 219.0 555.88208 201.0 605.165771 625.0 621.163696 983.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338553 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 149.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S047:scan:3472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338553 SCANS=17014 107.0597 41.0 114.056602 51.0 124.005898 20.0 142.051605 21.0 147.067902 21.0 150.066696 32.0 151.048294 161.0 154.012405 11.0 158.046494 66.0 160.064407 56.0 167.014893 249.0 168.076508 999.0 169.059494 53.0 169.077499 24.0 169.085495 198.0 170.0793 23.0 171.078506 34.0 178.057602 35.0 311.03421 254.0 311.098602 31.0 311.142212 46.0 311.172302 185.0 312.040009 16.0 312.119904 16.0 313.043915 93.0 313.075287 78.0 314.158691 62.0 316.117401 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338554 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 95.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Plasma-1:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338554 SCANS=17015 59.014301 977.0 71.014198 118.0 87.009804 187.0 89.0252 520.0 101.025497 137.0 103.039398 138.0 113.024399 301.0 114.0569 191.0 116.072098 466.0 117.0186 447.0 119.035202 508.0 125.024696 84.0 135.029999 308.0 141.016907 170.0 143.034897 180.0 147.030807 213.0 154.0616 142.0 161.047806 804.0 162.044907 82.0 167.021301 365.0 173.093094 132.0 174.992096 123.0 176.9758 95.0 179.055405 330.0 185.056 78.0 189.004593 152.0 189.038895 207.0 191.105499 213.0 194.093506 90.0 198.0746 81.0 201.103195 91.0 202.988495 153.0 207.052704 999.0 217.005493 422.0 238.079407 116.0 242.077499 89.0 245.069702 101.0 250.145401 170.0 255.129196 171.0 255.232697 657.0 256.094299 372.0 256.228485 69.0 256.991302 69.0 257.131897 120.0 262.935913 104.0 263.15329 93.0 269.127502 117.0 269.247986 100.0 273.001709 95.0 274.060211 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338555 PEPMASS=468.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 293.0013 Da; putative annotation: N/A; putative formula: C13H3N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338555 SCANS=17016 55.339001 122.0 57.033001 124.0 59.012501 965.0 67.912697 127.0 71.012398 512.0 75.007202 363.0 85.028099 937.0 87.007301 253.0 89.022903 254.0 91.791603 172.0 95.012398 229.0 96.959 221.0 99.0075 335.0 113.023003 686.0 146.023605 428.0 172.974899 182.0 228.021301 589.0 275.734985 170.0 291.993286 999.0 331.585388 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338556 PEPMASS=947.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 768.4361 Da; putative annotation: N/A; putative formula: C47H56N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-03:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338556 SCANS=17017 59.013199 801.0 64.522903 136.0 67.678398 122.0 71.013397 808.0 73.029099 236.0 74.672997 134.0 79.254997 131.0 80.891602 120.0 83.013702 149.0 85.029297 239.0 85.960503 126.0 86.389198 124.0 87.323502 147.0 88.361603 161.0 89.0242 578.0 91.9123 328.0 92.233299 140.0 96.3414 133.0 97.029297 185.0 97.293701 131.0 100.199203 128.0 101.024399 999.0 102.887199 135.0 105.824699 134.0 113.024597 700.0 116.815903 135.0 119.035301 231.0 130.797394 173.0 131.035004 149.0 153.715195 155.0 161.045593 398.0 221.066696 147.0 246.952194 127.0 286.706604 147.0 312.399506 161.0 350.649689 156.0 554.007812 182.0 585.836121 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338557 PEPMASS=463.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 294.882 Da; putative annotation: N/A; putative formula: HN5O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:13044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338557 SCANS=17018 65.0019 35.0 71.012398 47.0 72.9916 11.0 75.007401 26.0 83.012398 35.0 85.028099 133.0 87.007301 19.0 89.023003 14.0 95.012497 40.0 99.0075 46.0 103.002296 33.0 107.012497 130.0 113.023102 344.0 114.026604 23.0 115.002197 16.0 117.018097 21.0 125.023201 52.0 129.018295 17.0 135.044006 589.0 136.047394 54.0 146.961395 12.0 151.002594 999.0 152.005905 85.0 153.007507 11.0 161.023605 33.0 163.950699 15.0 169.013397 25.0 174.955505 27.0 175.023895 203.0 176.0271 16.0 191.945496 162.0 259.933807 50.0 287.056305 421.0 288.059692 90.0 463.088593 390.0 464.091888 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338558 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338558 SCANS=17019 57.033401 224.0 59.012699 626.0 64.702904 125.0 65.973503 112.0 69.704399 118.0 71.012802 235.0 72.991997 186.0 73.028397 389.0 75.007698 406.0 85.028397 289.0 86.237801 125.0 87.007599 876.0 87.0439 164.0 89.023697 271.0 97.064796 255.0 99.007401 130.0 99.0439 177.0 103.002701 179.0 109.776398 116.0 113.059898 271.0 115.038803 159.0 125.059303 147.0 127.039398 179.0 127.076302 137.0 129.055298 195.0 145.049393 154.0 160.841095 999.0 161.841705 268.0 224.341202 278.0 273.136505 124.0 281.521515 140.0 287.113892 322.0 288.918915 226.0 333.116608 368.0 333.155396 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338559 PEPMASS=499.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 326.0269 Da; putative annotation: N/A; putative formula: C13H10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338559 SCANS=17020 54.711601 91.0 55.608799 79.0 56.1264 90.0 59.013 124.0 63.4156 82.0 65.844299 93.0 73.0289 261.0 77.345398 112.0 85.029099 113.0 85.099197 106.0 87.008301 135.0 91.032204 90.0 91.935898 93.0 93.034203 268.0 98.620598 93.0 99.991798 113.0 109.457497 88.0 111.045097 230.0 113.0242 98.0 128.035507 94.0 133.014008 512.0 135.832306 102.0 155.034607 102.0 173.045197 999.0 179.055893 138.0 190.528107 99.0 191.056305 340.0 205.050797 191.0 221.045395 142.0 231.030106 289.0 247.025101 107.0 249.040497 704.0 257.008392 125.0 258.603699 119.0 275.019714 302.0 293.030396 353.0 321.361786 114.0 430.493591 122.0 448.223999 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338560 PEPMASS=1022.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 828.9684 Da; putative annotation: N/A; putative formula: C29H23N3O16S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338560 SCANS=17021 101.021202 32.0 103.002998 57.0 103.163101 25.0 113.025398 86.0 131.036102 123.0 131.390106 17.0 133.015503 77.0 149.042603 32.0 163.0242 24.0 164.030197 32.0 175.019699 21.0 193.035507 999.0 193.2883 23.0 193.456207 19.0 193.731598 21.0 194.038101 86.0 210.166 18.0 212.636093 18.0 256.242401 18.0 393.2276 21.0 422.480408 18.0 483.934601 18.0 631.073608 30.0 777.275818 18.0 779.429688 17.0 812.396912 24.0 879.481384 22.0 911.467285 29.0 954.547424 17.0 954.856079 17.0 954.958801 20.0 955.454773 686.0 956.195801 17.0 956.319519 24.0 956.406006 19.0 956.459106 451.0 956.56543 50.0 956.641113 26.0 956.782776 30.0 956.840576 27.0 956.954895 17.0 957.068115 17.0 957.461182 140.0 957.742126 16.0 958.075806 17.0 958.457397 93.0 959.057373 23.0 959.189392 27.0 959.542725 22.0 959.937317 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338561 PEPMASS=500.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 159.0294 Da; putative annotation: N/A; putative formula: C5HN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338561 SCANS=17022 71.012703 999.0 71.080597 237.0 75.0075 587.0 89.023201 612.0 95.014099 637.0 101.0242 487.0 113.024002 587.0 119.035103 699.0 132.045303 450.0 148.040894 849.0 176.037506 300.0 338.116302 649.0 339.097595 512.0 340.086487 412.0 388.042114 562.0 388.798401 375.0 410.78299 412.0 441.125 599.0 499.879089 275.0 500.138092 300.0 500.388092 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338562 PEPMASS=194.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 28.0679 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338562 SCANS=17023 66.034599 111.0 92.052299 241.0 94.065002 199.0 105.020401 70.0 107.035698 566.0 108.0467 95.0 120.0466 100.0 120.085098 200.0 121.0522 75.0 122.062897 882.0 134.062393 317.0 134.098694 159.0 148.113098 555.0 150.055206 559.0 152.058502 169.0 164.070007 672.0 166.043701 294.0 176.070297 787.0 176.108505 999.0 193.972794 191.0 194.031494 191.0 194.085205 540.0 194.1185 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338563 PEPMASS=401.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 140.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S038:scan:3478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338563 SCANS=17024 107.041901 25.0 109.028801 111.0 109.064796 17.0 121.028702 76.0 122.038101 41.0 134.035797 38.0 135.042404 19.0 137.021606 82.0 137.061905 215.0 138.065598 49.0 141.023697 69.0 181.052307 243.0 182.0569 44.0 197.067596 12.0 217.018402 36.0 225.054398 12.0 227.1064 12.0 231.080505 50.0 251.066299 52.0 253.549194 78.0 258.994598 46.0 261.007812 999.0 262.000305 20.0 262.018005 219.0 263.012512 93.0 266.068604 67.0 266.0755 40.0 317.053802 80.0 395.11731 252.0 395.161407 122.0 396.121002 89.0 398.106903 33.0 399.099792 66.0 401.011414 139.0 401.118896 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338564 PEPMASS=1117.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 776.4356 Da; putative annotation: N/A; putative formula: C53H61O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338564 SCANS=17025 77.945 129.0 85.028297 304.0 89.023598 489.0 95.012703 177.0 98.970497 110.0 101.0233 451.0 113.0233 999.0 119.033997 106.0 124.0159 215.0 125.023697 178.0 143.034195 206.0 161.045197 480.0 225.138596 235.0 225.161697 111.0 244.872696 107.0 257.072906 135.0 306.201904 112.0 457.335785 178.0 499.346313 169.0 565.359375 182.0 583.36792 286.0 643.384583 138.0 733.403076 109.0 751.43042 136.0 775.431091 356.0 788.015686 132.0 793.439575 360.0 805.432312 159.0 955.488525 892.0 1057.530884 212.0 1117.550781 885.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338565 PEPMASS=751.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 572.3724 Da; putative annotation: N/A; putative formula: C35H56O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338565 SCANS=17026 59.012901 617.0 59.567001 81.0 60.4482 82.0 63.519199 79.0 71.012802 638.0 85.028503 158.0 89.023399 657.0 101.023399 999.0 108.213898 90.0 113.023598 399.0 119.033997 216.0 126.904297 147.0 161.045395 320.0 190.546097 87.0 213.996902 94.0 218.7798 98.0 268.148102 104.0 303.132111 176.0 303.168701 198.0 719.690186 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338566 PEPMASS=249.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 67.9975 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338566 SCANS=17027 58.989899 17.0 68.994202 53.0 72.0578 16.0 80.963699 11.0 92.918404 27.0 109.064697 19.0 112.984398 999.0 112.990898 14.0 112.992699 23.0 118.946701 18.0 121.028397 14.0 136.908707 62.0 137.0961 307.0 152.916306 28.0 152.931793 11.0 152.977402 14.0 154.961395 23.0 154.9729 223.0 161.059799 33.0 174.917297 27.0 177.091904 26.0 180.911194 88.0 180.972107 18.0 181.047806 35.0 181.086197 767.0 181.1026 21.0 192.927597 63.0 202.914993 45.0 202.957306 20.0 205.047195 16.0 205.084793 47.0 220.923004 69.0 231.064194 42.0 248.899399 18.0 248.938705 55.0 248.973602 59.0 248.998398 23.0 249.039902 16.0 249.0755 104.0 249.115799 38.0 249.149399 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338567 PEPMASS=736.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 557.4325 Da; putative annotation: N/A; putative formula: C30H60N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096914_n:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338567 SCANS=17028 54.162601 170.0 59.012199 639.0 71.012299 428.0 80.939697 196.0 85.2565 228.0 88.766502 187.0 89.023003 999.0 101.0233 352.0 112.9842 381.0 113.903503 203.0 119.0336 305.0 139.992798 202.0 161.045807 224.0 172.636307 208.0 187.404602 210.0 220.779007 280.0 280.317505 236.0 367.094788 285.0 378.496613 241.0 410.364288 720.0 621.21698 231.0 690.481873 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338568 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338568 SCANS=17029 57.033501 624.0 59.012798 389.0 69.033401 41.0 71.012901 102.0 71.049202 42.0 72.992104 120.0 73.028397 166.0 75.0075 50.0 83.049202 301.0 85.028503 143.0 87.007797 780.0 95.048897 60.0 97.028603 69.0 97.064796 283.0 99.044197 110.0 101.023102 41.0 103.002502 54.0 109.064796 211.0 111.044098 129.0 111.080498 174.0 113.023201 46.0 113.059799 88.0 115.039101 89.0 123.080399 51.0 125.059898 127.0 125.095901 167.0 127.038902 72.0 127.0755 93.0 135.080704 44.0 137.059692 116.0 139.076096 73.0 151.075302 140.0 151.112106 171.0 153.054901 359.0 153.091293 126.0 155.070404 158.0 169.086395 229.0 177.091202 41.0 185.080902 47.0 195.065201 45.0 195.102005 232.0 199.060898 99.0 213.078293 117.0 213.112701 715.0 220.845093 285.0 221.384293 47.0 239.092407 214.0 257.066895 123.0 257.102814 999.0 257.1492 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338569 PEPMASS=839.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 646.3365 Da; putative annotation: N/A; putative formula: C46H47OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:8301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338569 SCANS=17030 59.012299 112.0 67.082802 58.0 71.012299 221.0 72.991501 663.0 76.132103 63.0 79.561203 59.0 80.963402 76.0 85.028099 218.0 87.659401 67.0 89.023003 96.0 92.1092 109.0 95.012703 78.0 101.0233 76.0 103.001801 78.0 105.017899 276.0 113.023003 999.0 121.0895 67.0 131.033798 164.0 142.092194 71.0 156.105301 71.0 161.007996 291.0 175.023895 160.0 175.204498 66.0 181.742203 64.0 193.0345 949.0 249.026398 70.0 337.529205 77.0 344.997498 68.0 346.325409 78.0 677.357422 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338570 PEPMASS=301.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097010_n:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338570 SCANS=17031 57.033001 41.0 59.304298 37.0 71.012001 42.0 78.953796 34.0 78.957603 296.0 81.587799 43.0 85.027901 41.0 96.958298 68.0 96.968399 41.0 97.0644 153.0 97.181801 47.0 109.028198 85.0 123.0075 131.0 125.059502 80.0 128.370605 42.0 137.023193 111.0 138.031097 208.0 139.038605 91.0 139.076004 46.0 149.0233 72.0 151.038895 81.0 159.065308 294.0 159.816605 54.0 179.033401 54.0 181.047394 567.0 215.070999 142.0 233.103195 150.0 240.039597 47.0 256.038513 123.0 270.09079 91.0 271.061493 999.0 286.084808 766.0 295.962585 50.0 301.007599 76.0 301.072205 84.0 301.108307 364.0 301.165192 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338571 PEPMASS=768.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 39.9877 Da; putative annotation: N/A; putative formula: C2HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_34_NEG_fotoquimica_escuro_controle3_30min:scan:4007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338571 SCANS=17032 140.0159 63.0 196.040405 92.0 267.275696 82.0 281.251495 999.0 282.261993 36.0 283.250702 18.0 446.293488 100.0 446.314392 166.0 464.317688 841.0 728.554504 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338572 PEPMASS=680.581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 59.9823 Da; putative annotation: N/A; putative formula: CO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6082:D7_A_01:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338572 SCANS=17033 152.995895 10.0 210.974792 32.0 237.222397 67.0 255.233093 11.0 263.237701 56.0 281.248901 12.0 283.264313 13.0 321.315887 46.0 338.342804 57.0 339.326599 56.0 364.35849 247.0 380.353302 48.0 572.57843 21.0 588.572876 51.0 590.588379 91.0 620.598694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338573 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydroazulen-5-yl)propan-2-yl hexopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run874:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338573 SCANS=17034 71.013397 77.0 73.029099 31.0 85.029297 24.0 89.024399 19.0 99.008904 19.0 101.024399 87.0 113.024597 39.0 159.029694 14.0 161.0457 86.0 315.18161 97.0 447.223694 999.0 507.243103 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338574 PEPMASS=299.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 26.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338574 SCANS=17035 60.257401 53.0 69.230499 53.0 84.7752 43.0 93.317299 35.0 95.063004 45.0 133.285202 65.0 144.278 40.0 151.087997 55.0 155.335297 50.0 162.805893 50.0 171.140701 73.0 172.809906 40.0 173.0289 57.0 182.141907 68.0 187.017807 37.0 193.065994 50.0 197.017105 40.0 198.703995 43.0 209.153793 57.0 211.051102 48.0 213.564896 45.0 223.827194 33.0 226.975403 62.0 227.033295 130.0 228.774796 45.0 232.473694 40.0 232.716705 40.0 235.541306 42.0 239.248596 68.0 239.979797 47.0 241.058502 82.0 251.124298 37.0 253.400406 45.0 255.030701 464.0 256.039886 217.0 264.317505 35.0 266.028595 68.0 269.012787 70.0 270.687897 85.0 272.075714 38.0 281.0047 68.0 281.065887 42.0 283.021698 42.0 283.920288 77.0 284.038391 999.0 285.062592 43.0 297.003998 165.0 298.012787 72.0 298.877502 35.0 299.0271 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338575 PEPMASS=215.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-2-Hydroxyglutaric acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090012:yeast_RP_ACN_DDA_neg_1:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338575 SCANS=17036 55.696301 24.0 62.589901 23.0 62.864101 24.0 85.029602 50.0 101.024399 68.0 103.0401 36.0 106.9431 28.0 116.928802 63.0 123.006699 68.0 129.019394 588.0 147.029907 999.0 158.466599 28.0 167.896698 36.0 169.011902 367.0 190.524506 29.0 197.8564 29.0 203.583405 28.0 214.858597 43.0 215.009796 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338576 PEPMASS=667.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 326.2831 Da; putative annotation: N/A; putative formula: C21H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338576 SCANS=17037 59.012798 150.0 71.012802 120.0 72.991898 13.0 73.028503 53.0 83.012802 11.0 85.028503 33.0 87.007698 457.0 88.011101 17.0 89.023399 130.0 97.028297 11.0 99.007797 13.0 101.023399 396.0 102.026604 19.0 113.023399 82.0 119.033997 52.0 125.023399 34.0 131.033798 15.0 143.034103 105.0 161.044601 48.0 179.055603 24.0 297.279785 999.0 298.283203 241.0 299.286011 24.0 311.296112 35.0 323.098297 491.0 324.101593 81.0 325.103088 13.0 333.207092 200.0 334.2099 26.0 335.222687 128.0 336.226105 15.0 341.108002 30.0 365.197906 11.0 625.330688 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338577 PEPMASS=381.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminosalicylic acid (delta mass: 229.0538 Da; putative annotation: N/A; putative formula: C9H7N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338577 SCANS=17038 65.998199 32.0 66.0345 65.0 67.0186 24.0 68.013802 12.0 78.034599 51.0 81.021896 30.0 90.034897 18.0 91.018997 11.0 91.029999 40.0 92.014099 33.0 93.0345 10.0 94.029701 999.0 95.013901 29.0 106.029701 87.0 107.037598 788.0 108.021896 13.0 108.045403 603.0 109.016899 22.0 117.045799 26.0 118.0298 965.0 119.025002 185.0 122.024597 14.0 134.024704 404.0 135.0327 37.0 136.040298 283.0 146.024704 22.0 152.035507 23.0 155.061493 12.0 158.061295 22.0 162.019897 10.0 183.056107 79.0 184.064407 29.0 185.072006 45.0 208.331802 22.0 208.343399 11.0 211.051102 286.0 228.054199 104.0 229.061401 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338578 PEPMASS=427.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 248.1424 Da; putative annotation: N/A; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338578 SCANS=17039 59.0158 168.0 71.014397 132.0 85.035004 202.0 89.022598 413.0 96.956596 185.0 101.024902 47.0 113.030098 50.0 134.038895 109.0 147.117798 114.0 203.140594 67.0 204.142593 179.0 247.133408 368.0 265.1427 203.0 427.198395 999.0 427.217407 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338579 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:4698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338579 SCANS=17040 54.8545 29.0 56.965698 33.0 59.0131 90.0 60.712898 30.0 64.380203 33.0 71.049599 152.0 74.726501 40.0 81.034103 999.0 82.037498 70.0 91.914497 48.0 92.282997 37.0 95.333603 38.0 97.029198 67.0 99.044899 456.0 99.468498 36.0 100.674896 38.0 101.649902 37.0 105.969498 36.0 108.711304 35.0 111.452003 41.0 115.040001 969.0 116.043404 65.0 125.0243 88.0 143.034897 436.0 143.152695 36.0 144.038101 45.0 144.100998 37.0 155.727707 39.0 159.029907 51.0 161.686493 42.0 169.014206 65.0 173.0457 64.0 187.024902 176.0 201.040497 169.0 214.339005 42.0 219.050797 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338580 PEPMASS=401.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 222.2002 Da; putative annotation: N/A; putative formula: C15H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338580 SCANS=17041 59.014099 999.0 71.014297 943.0 73.029999 401.0 85.030197 210.0 89.0252 267.0 101.025002 944.0 113.025101 565.0 161.0466 727.0 161.8013 218.0 195.104797 273.0 223.7659 175.0 317.103699 203.0 401.145508 309.0 401.256104 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338581 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 46.0113 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run294:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338581 SCANS=17042 71.013802 128.0 73.029602 30.0 85.029404 58.0 89.024399 151.0 95.014099 20.0 97.966003 13.0 101.024399 119.0 103.889702 12.0 113.024498 94.0 119.035004 62.0 125.024597 15.0 128.506195 14.0 133.050903 35.0 133.087204 21.0 139.893906 14.0 143.0354 29.0 147.902405 26.0 147.910995 36.0 147.919693 48.0 147.928604 39.0 147.9375 30.0 161.024704 23.0 161.0457 209.0 173.502106 23.0 179.056198 79.0 198.747696 16.0 202.078796 635.0 202.095901 150.0 202.100494 85.0 235.082703 19.0 238.812805 12.0 265.900696 14.0 285.555389 13.0 295.139893 999.0 325.701385 13.0 330.160492 14.0 341.109802 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338582 PEPMASS=760.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 581.5014 Da; putative annotation: N/A; putative formula: C35H67NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:6996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338582 SCANS=17043 58.402 50.0 59.012299 187.0 69.4813 788.0 71.012299 150.0 72.921799 58.0 79.397003 41.0 89.022797 507.0 97.264702 54.0 101.022903 186.0 113.023003 130.0 119.033501 286.0 124.7743 45.0 134.593506 45.0 149.044601 62.0 161.044601 82.0 179.055298 272.0 185.894608 48.0 197.066498 48.0 310.274292 160.0 552.500793 230.0 714.552612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338583 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338583 SCANS=17044 59.013 555.0 71.0131 250.0 72.992302 515.0 73.028503 494.0 85.028603 263.0 87.007896 684.0 91.511803 191.0 95.049301 219.0 99.0448 307.0 99.347198 216.0 101.023598 490.0 109.028801 270.0 113.023903 307.0 120.608902 222.0 121.064796 295.0 125.059799 374.0 129.375702 227.0 131.034393 411.0 135.081299 334.0 137.060806 300.0 160.841904 282.0 160.928299 212.0 199.229904 230.0 222.740494 730.0 287.114502 323.0 313.092285 298.0 331.104309 999.0 331.143311 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338584 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 189.0436 Da; putative annotation: N/A; putative formula: C3H7N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_1_Col_Amb_0h_5ul_ddms2:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338584 SCANS=17045 52.410198 25.0 52.840199 31.0 53.291199 24.0 53.779701 29.0 53.943699 24.0 54.5751 25.0 55.4879 27.0 58.9048 26.0 59.012901 407.0 63.9235 29.0 64.162201 27.0 66.297302 29.0 71.013 144.0 79.866402 28.0 85.028702 45.0 88.190903 28.0 89.023598 159.0 89.474701 32.0 90.092598 28.0 90.2743 31.0 92.103699 29.0 97.057999 32.0 101.023598 85.0 104.049797 48.0 109.104797 30.0 113.023399 92.0 119.034103 79.0 126.821098 28.0 131.037003 578.0 132.044693 975.0 148.039902 107.0 158.024002 90.0 165.974899 38.0 173.447205 30.0 175.0271 261.0 175.316498 27.0 176.034897 999.0 179.873398 29.0 218.046204 105.0 221.977203 32.0 222.451599 29.0 229.427994 31.0 254.164307 27.0 278.0672 131.0 338.088196 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338585 PEPMASS=444.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 103.0267 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338585 SCANS=17046 51.325699 17.0 52.000801 16.0 53.6838 18.0 58.569698 18.0 60.3153 15.0 71.013702 43.0 73.028603 25.0 82.631897 17.0 89.0243 111.0 95.695503 19.0 101.0242 79.0 102.0196 999.0 113.024597 39.0 115.162498 18.0 119.034698 61.0 143.035004 24.0 161.045593 69.0 162.353104 19.0 179.056 100.0 221.066605 86.0 222.069504 46.0 276.125702 22.0 384.123413 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338586 PEPMASS=817.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 668.4503 Da; putative annotation: N/A; putative formula: C42H62N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338586 SCANS=17047 58.0047 13.0 59.0126 113.0 71.012497 170.0 72.991798 15.0 85.028198 162.0 89.023102 221.0 101.023201 21.0 101.059502 999.0 113.023201 400.0 113.059502 17.0 115.075302 82.0 125.059601 45.0 131.033905 344.0 143.070404 157.0 149.044693 38.0 155.070297 22.0 173.080902 61.0 233.102707 49.0 253.217194 227.0 347.171112 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338587 PEPMASS=944.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 763.4143 Da; putative annotation: N/A; putative formula: C40H61NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338587 SCANS=17048 71.012497 172.0 75.992599 41.0 85.028198 79.0 89.023102 262.0 101.0233 629.0 103.038803 149.0 113.023399 226.0 119.0336 151.0 124.418198 38.0 131.0336 48.0 143.034302 171.0 161.044495 112.0 163.060501 399.0 205.071594 282.0 247.028595 44.0 247.083496 294.0 272.710205 41.0 307.104004 53.0 471.173187 122.0 736.430725 98.0 898.486511 999.0 944.482117 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338588 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338588 SCANS=17049 52.425201 30.0 58.577599 28.0 65.012901 36.0 65.9972 249.0 68.996696 39.0 79.9561 143.0 80.963898 84.0 83.048599 38.0 87.007401 531.0 93.033501 43.0 94.028198 39.0 95.012604 29.0 108.020203 232.0 109.028503 45.0 111.056099 29.0 119.896202 29.0 121.027802 122.0 122.035797 41.0 123.006798 43.0 123.043602 129.0 124.014397 37.0 135.044296 38.0 146.177795 32.0 149.023102 159.0 149.058899 42.0 149.095596 50.0 152.010101 385.0 165.054001 29.0 167.033798 999.0 181.284805 29.0 183.028 32.0 193.012802 83.0 193.049301 214.0 193.085297 44.0 237.041901 158.0 237.0746 197.0 237.1129 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338589 PEPMASS=357.899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 208.8539 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338589 SCANS=17050 52.3451 92.0 57.033401 96.0 59.012699 481.0 60.796101 94.0 61.9874 383.0 67.335197 95.0 68.931297 108.0 71.012901 497.0 75.007797 100.0 78.958 941.0 79.960297 101.0 81.263397 90.0 89.023399 845.0 101.023399 384.0 101.722298 98.0 104.742798 102.0 104.916603 89.0 113.023499 765.0 128.034302 347.0 131.034103 198.0 133.049606 605.0 136.488205 84.0 142.050201 135.0 149.044601 497.0 149.984406 104.0 160.059799 110.0 161.044495 204.0 188.561798 94.0 190.870895 103.0 191.055603 110.0 196.009796 300.0 200.055405 486.0 206.868195 114.0 222.3974 135.0 223.363602 112.0 228.977005 205.0 232.084305 129.0 262.893311 999.0 263.391296 135.0 268.031586 239.0 278.888397 168.0 311.098114 228.0 328.216187 92.0 357.102692 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338590 PEPMASS=567.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid (delta mass: 90.0312 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:11133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338590 SCANS=17051 51.192699 80.0 53.715099 78.0 54.8353 70.0 56.9039 70.0 56.996101 78.0 59.013199 750.0 66.286903 78.0 69.455597 84.0 71.013397 706.0 71.342003 87.0 71.863701 85.0 72.004799 84.0 73.029099 197.0 73.461304 87.0 76.355598 82.0 76.587303 79.0 76.728401 76.0 81.846703 79.0 83.013496 186.0 85.029297 335.0 88.8853 81.0 89.0242 556.0 92.280701 90.0 95.013901 131.0 99.008797 182.0 101.0243 999.0 104.551201 74.0 104.704498 81.0 112.986099 98.0 113.024498 564.0 119.035004 135.0 124.215103 78.0 125.024498 112.0 126.252701 95.0 128.181503 107.0 139.903702 89.0 150.998703 79.0 157.2957 93.0 169.014404 139.0 171.022797 88.0 199.097397 90.0 215.572098 92.0 232.989304 91.0 257.226013 84.0 272.840088 86.0 339.747101 92.0 359.280487 192.0 493.981415 92.0 522.336304 176.0 531.553406 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338591 PEPMASS=949.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PI 38:6 (delta mass: 67.9913 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_58.156:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338591 SCANS=17052 241.012802 22.0 255.232605 33.0 391.2258 18.0 553.277405 33.0 571.285889 12.0 731.505615 24.0 745.495483 22.0 813.481995 13.0 867.504883 25.0 881.512817 999.0 949.51123 45.0 949.589905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338592 PEPMASS=413.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 264.1588 Da; putative annotation: N/A; putative formula: C13H20N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338592 SCANS=17053 59.012901 544.0 71.012802 460.0 74.023697 632.0 85.028603 133.0 88.039597 95.0 89.023399 629.0 96.701797 74.0 101.023499 307.0 113.023499 239.0 114.055099 176.0 119.033798 162.0 126.0187 180.0 127.050301 193.0 127.0868 77.0 128.0345 999.0 130.086594 154.0 131.034103 205.0 145.061096 182.0 149.044907 130.0 155.045197 97.0 163.060699 174.0 171.076996 685.0 185.056107 156.0 185.090698 91.0 189.066605 213.0 200.057098 215.0 205.4953 99.0 220.404297 174.0 220.428604 170.0 223.108597 235.0 230.066406 185.0 242.113297 95.0 251.105392 376.0 266.365814 90.0 267.1362 131.0 298.1409 254.0 323.125305 196.0 395.189087 132.0 413.211609 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338593 PEPMASS=459.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 282.2556 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:6563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338593 SCANS=17054 55.017502 11.0 57.033298 47.0 59.012501 97.0 69.4263 43.0 71.012604 107.0 72.991699 27.0 75.007401 148.0 78.957703 14.0 83.012299 15.0 84.020203 12.0 85.028099 274.0 87.007401 38.0 89.023102 17.0 96.780197 18.0 97.028198 42.0 99.007401 47.0 111.007202 24.0 129.017899 145.0 141.018204 12.0 159.028702 73.0 177.039398 159.0 195.049805 60.0 249.075607 16.0 279.233093 49.0 281.248413 999.0 282.251587 12.0 459.248688 14.0 459.297394 147.0 459.353485 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338594 PEPMASS=385.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 165.0796 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:3846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338594 SCANS=17055 59.013199 103.0 59.013401 148.0 59.013599 133.0 71.013199 134.0 71.013496 204.0 71.013802 201.0 71.014099 127.0 72.007896 95.0 72.008202 291.0 72.008499 554.0 72.008797 813.0 72.009102 748.0 72.009399 462.0 72.009697 198.0 72.992302 89.0 72.992599 155.0 72.992897 206.0 72.993202 165.0 72.9935 97.0 89.0243 114.0 89.024696 111.0 100.039299 147.0 100.039803 280.0 100.040298 412.0 100.040703 379.0 100.041199 235.0 100.041702 102.0 101.0233 167.0 101.023804 299.0 101.0243 411.0 101.024803 343.0 101.025299 205.0 119.033699 124.0 119.034302 214.0 119.034897 279.0 119.0355 219.0 119.036201 128.0 147.043198 148.0 147.044006 297.0 147.0448 451.0 147.0457 438.0 147.046494 279.0 147.047394 130.0 164.068405 96.0 164.069397 331.0 164.070404 660.0 164.071396 999.0 164.072403 959.0 164.073395 608.0 164.074402 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338595 PEPMASS=320.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 159.0456 Da; putative annotation: N/A; putative formula: C6H10NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338595 SCANS=17056 55.018902 11.0 57.034801 12.0 59.006699 13.0 59.013901 999.0 59.0168 11.0 59.022598 11.0 66.241997 12.0 71.013901 173.0 73.029503 42.0 83.014 20.0 84.442398 10.0 85.029602 59.0 87.008904 15.0 89.025002 10.0 95.013702 16.0 97.029198 10.0 99.008698 14.0 101.0243 84.0 113.024498 65.0 143.035004 13.0 159.029694 27.0 161.045593 479.0 161.061295 15.0 188.047897 33.0 205.019501 23.0 233.866394 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338596 PEPMASS=827.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 666.1171 Da; putative annotation: N/A; putative formula: C32H22N6O9S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338596 SCANS=17057 58.0061 39.0 59.013901 526.0 60.857899 20.0 69.034698 83.0 71.014 800.0 72.993103 101.0 73.029602 206.0 81.034798 23.0 81.8078 19.0 83.014099 105.0 85.029701 184.0 87.008904 77.0 89.024597 237.0 95.014198 76.0 97.0298 196.0 99.009102 30.0 101.024597 972.0 113.024597 157.0 115.040604 25.0 119.035202 103.0 125.0242 85.0 131.0354 18.0 143.035095 90.0 161.0457 494.0 179.050598 344.0 199.731598 19.0 221.046097 586.0 263.039886 40.0 281.048309 34.0 302.30191 18.0 304.8255 32.0 323.053406 252.0 341.061798 178.0 383.066589 999.0 422.718689 18.0 425.068298 35.0 485.080994 79.0 522.116028 20.0 527.081421 20.0 545.093689 244.0 707.134277 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338597 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 278.1523 Da; putative annotation: N/A; putative formula: C11H19N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S6p:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338597 SCANS=17058 58.580002 47.0 59.012402 999.0 61.729 51.0 61.9869 217.0 68.961403 250.0 71.012398 129.0 73.027901 90.0 89.023003 94.0 89.694603 48.0 96.480797 53.0 96.486 68.0 101.023201 229.0 113.023201 197.0 123.802399 48.0 149.044296 66.0 161.044601 214.0 216.642395 53.0 221.065796 75.0 261.657593 53.0 411.203094 94.0 422.082092 67.0 457.149414 60.0 457.2034 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338598 PEPMASS=1586.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PS 38:6 (delta mass: 779.5471 Da; putative annotation: N/A; putative formula: C48H65N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338598 SCANS=17059 152.996201 370.0 215.7155 11.0 255.233307 917.0 256.236298 34.0 281.249786 12.0 283.239685 26.0 327.233704 68.0 391.226501 163.0 409.237213 93.0 463.227112 18.0 719.468384 110.0 782.53717 11.0 806.49939 999.0 807.501892 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338599 PEPMASS=366.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 193.076 Da; putative annotation: N/A; putative formula: C10H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338599 SCANS=17060 51.350201 22.0 57.4981 26.0 59.012402 82.0 62.391499 30.0 64.358597 27.0 64.650597 25.0 67.017403 69.0 69.032997 26.0 71.012299 86.0 72.991699 41.0 85.028 97.0 86.982597 25.0 87.007202 75.0 87.1614 32.0 91.800797 139.0 93.033203 480.0 97.028198 33.0 101.022697 30.0 111.043503 121.0 113.022797 34.0 117.033302 43.0 121.752899 30.0 134.036102 304.0 135.043594 69.0 137.023407 72.0 142.021393 30.0 147.062897 30.0 147.281494 31.0 149.059799 65.0 155.033997 68.0 173.044495 999.0 179.035202 27.0 179.910294 26.0 181.561905 30.0 191.054993 467.0 193.049805 177.0 366.185089 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338600 PEPMASS=472.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 90.0251 Da; putative annotation: N/A; putative formula: C2H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338600 SCANS=17061 58.004601 26.0 59.012501 686.0 71.012497 459.0 72.9916 107.0 73.027802 28.0 78.957603 27.0 83.012199 47.0 85.028 113.0 87.007301 49.0 89.023003 950.0 95.012604 30.0 96.958603 48.0 96.9683 122.0 99.9244 123.0 101.016296 25.0 101.023003 572.0 113.023102 313.0 115.919502 33.0 116.049202 741.0 116.927299 27.0 119.033699 350.0 131.0336 42.0 133.028503 154.0 134.036194 174.0 135.044098 252.0 136.046997 33.0 143.033997 24.0 149.059692 212.0 149.095901 64.0 152.046707 32.0 156.922302 27.0 160.018402 27.0 160.039307 999.0 161.023697 109.0 161.043701 50.0 167.070602 51.0 175.039093 73.0 177.018295 25.0 179.033707 127.0 179.055206 30.0 197.044601 31.0 202.050293 177.0 215.949799 36.0 233.961594 45.0 262.071594 158.0 277.952209 37.0 284.03299 166.0 285.04071 54.0 329.123108 98.0 472.161194 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338601 PEPMASS=491.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 312.2308 Da; putative annotation: N/A; putative formula: C19H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338601 SCANS=17062 58.004902 200.0 58.005299 235.0 58.005798 184.0 59.012501 192.0 59.012901 272.0 59.013401 273.0 59.013802 193.0 71.012398 474.0 71.012901 822.0 71.013496 999.0 71.014099 725.0 71.014603 397.0 85.028503 183.0 85.029198 215.0 85.029999 177.0 89.024002 190.0 89.024803 209.0 89.025597 157.0 90.876602 157.0 101.022797 164.0 101.023804 264.0 101.024696 292.0 101.025703 230.0 111.871696 154.0 119.034599 173.0 119.035797 198.0 119.037102 160.0 135.598404 152.0 154.734894 167.0 171.101395 234.0 171.1035 251.0 171.105698 178.0 185.861404 154.0 200.678207 162.0 200.680893 152.0 225.0224 155.0 329.224792 216.0 329.230408 319.0 329.236115 330.0 329.241791 236.0 357.046295 170.0 357.052704 189.0 434.292786 157.0 434.301392 182.0 491.260193 260.0 491.270508 523.0 491.280914 777.0 491.291199 739.0 491.301514 479.0 491.311798 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338602 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 128.0525 Da; putative annotation: N/A; putative formula: C4H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338602 SCANS=17063 57.033901 134.0 59.013302 676.0 71.013496 583.0 72.992699 263.0 73.028999 435.0 75.0084 217.0 80.964897 266.0 83.013496 90.0 85.029404 731.0 87.008598 999.0 89.024101 411.0 96.959999 124.0 97.029503 153.0 99.008698 103.0 99.045502 97.0 101.024399 342.0 103.0401 107.0 103.920502 160.0 109.0298 124.0 111.0093 119.0 111.045403 126.0 113.024597 332.0 127.040604 153.0 129.020004 246.0 129.056503 251.0 131.035797 170.0 143.036102 106.0 145.051697 110.0 160.077301 102.0 163.0625 441.0 177.079102 523.0 178.089401 159.0 215.889603 170.0 216.890305 108.0 217.886597 898.0 218.876694 361.0 219.877594 156.0 220.873901 888.0 221.095993 99.0 247.1129 112.0 253.977493 121.0 256.920013 371.0 258.916809 339.0 265.085205 99.0 265.123596 107.0 271.943909 249.0 273.941315 238.0 309.0336 147.0 309.079712 380.0 309.121002 979.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338603 PEPMASS=988.791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 631.5838 Da; putative annotation: N/A; putative formula: C43H73N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC12:scan:26065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338603 SCANS=17064 339.19989 999.0 942.77887 314.0 942.783813 228.0 942.783813 375.0 942.783813 547.0 942.788696 282.0 942.788696 303.0 942.788696 343.0 942.793579 271.0 942.808228 35.0 943.793884 215.0 943.793884 266.0 944.750793 80.0 944.789917 242.0 944.7948 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338604 PEPMASS=187.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 36.0203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338604 SCANS=17065 71.011803 50.0 72.991302 61.0 83.048599 152.0 88.039001 48.0 89.012901 58.0 90.008003 48.0 91.028801 157.0 92.023804 114.0 98.023399 130.0 102.5392 40.0 106.039597 193.0 107.023598 99.0 115.086098 131.0 116.023804 111.0 116.033401 54.0 117.019096 77.0 117.044403 57.0 118.039597 165.0 119.023598 135.0 121.0504 200.0 127.038399 74.0 130.039505 78.0 131.034302 60.0 132.055496 126.0 133.039307 253.0 133.0504 141.0 142.039703 55.0 143.034698 109.0 143.070007 999.0 144.029297 45.0 144.042801 86.0 145.026993 62.0 145.038605 140.0 145.050598 305.0 147.030106 95.0 147.041901 98.0 157.049393 103.0 158.046204 98.0 159.030106 63.0 160.025299 82.0 160.037399 53.0 160.050201 529.0 160.061798 176.0 169.097504 65.0 187.060699 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338605 PEPMASS=391.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 162.048 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:2417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338605 SCANS=17066 78.958199 153.0 96.969803 625.0 211.0009 645.0 229.0121 706.0 241.017197 95.0 259.007202 180.0 259.029907 33.0 391.065887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338606 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 846.2458 Da; putative annotation: N/A; putative formula: C46H42N2O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338606 SCANS=17067 59.014099 185.0 60.221901 19.0 71.014099 280.0 79.566299 19.0 85.0299 119.0 87.009201 36.0 89.024803 457.0 95.014503 84.0 96.960602 256.0 101.024803 156.0 113.016998 14.0 113.024902 999.0 119.035599 204.0 125.0252 162.0 131.035904 40.0 143.035706 103.0 161.046204 514.0 179.056793 549.0 280.667114 17.0 305.089111 82.0 323.097992 91.0 341.109314 135.0 350.714203 20.0 404.710907 17.0 503.164703 39.0 590.218689 22.0 623.307678 19.0 665.216125 49.0 677.257324 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338607 PEPMASS=432.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 106.0774 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_06:scan:43904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338607 SCANS=17068 235.036896 532.0 326.036591 321.0 341.14859 653.0 342.108887 271.0 342.114807 356.0 342.114807 572.0 343.164703 110.0 386.102905 688.0 386.102905 773.0 387.105713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338608 PEPMASS=803.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 400.1448 Da; putative annotation: N/A; putative formula: C16H38O-1P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_BG11_01_3289:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338608 SCANS=17069 135.043198 180.0 137.019104 76.0 175.047806 127.0 177.054596 45.0 201.054199 79.0 205.087799 53.0 217.081802 80.0 218.942398 53.0 253.0513 59.0 256.034485 77.0 306.991486 39.0 311.1315 102.0 324.104706 40.0 328.126495 41.0 338.111786 55.0 339.122894 278.0 341.155487 64.0 343.156006 250.0 362.21109 83.0 371.167297 71.0 403.175201 999.0 404.178986 63.0 404.212494 52.0 406.682098 37.0 546.996094 47.0 683.27948 50.0 743.314392 66.0 744.312195 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338609 PEPMASS=610.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_16.12:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338609 SCANS=17070 237.222595 101.0 263.240295 77.0 265.254303 137.0 266.251007 16.0 268.267212 16.0 281.289795 24.0 282.280212 104.0 283.266815 68.0 308.296112 523.0 324.29071 71.0 336.329102 37.0 516.516724 93.0 532.510315 106.0 534.524719 156.0 564.536011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338610 PEPMASS=624.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 60.0486 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_77.82:scan:2817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338610 SCANS=17071 59.014301 49.0 237.221405 102.0 263.237305 79.0 265.251892 142.0 266.247711 19.0 268.263702 20.0 281.284088 21.0 282.280304 95.0 283.263 65.0 308.29541 539.0 324.291901 68.0 336.325012 27.0 516.511902 104.0 532.508728 104.0 534.522888 177.0 564.532288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338611 PEPMASS=443.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 264.1723 Da; putative annotation: N/A; putative formula: C16H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338611 SCANS=17072 56.773602 296.0 59.012901 999.0 71.012802 628.0 78.612396 304.0 89.023399 600.0 101.0233 771.0 116.927399 422.0 118.461502 311.0 119.034103 326.0 161.044693 551.0 180.003098 331.0 210.482193 361.0 236.934296 457.0 289.286987 311.0 294.110596 320.0 443.227905 657.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338612 PEPMASS=539.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 198.0312 Da; putative annotation: N/A; putative formula: C4H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:14_Lab_33_A15M_Neg_MS2_2_28_07_2021:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338612 SCANS=17073 89.023903 416.0 94.9272 166.0 101.026001 166.0 113.024002 500.0 113.027298 166.0 113.029503 250.0 119.034798 166.0 119.035896 166.0 130.888901 166.0 154.917603 166.0 154.920197 250.0 161.040298 250.0 161.045502 999.0 161.048004 500.0 161.053207 166.0 161.055801 166.0 179.053497 333.0 179.057602 583.0 179.060303 250.0 179.061707 250.0 198.871002 166.0 221.064499 250.0 221.067505 166.0 221.069 166.0 221.075104 166.0 234.8564 166.0 236.856094 166.0 281.086914 166.0 317.055786 166.0 318.837097 250.0 323.100311 166.0 325.067688 166.0 341.106689 250.0 341.110504 166.0 341.112305 166.0 380.829193 166.0 383.108704 166.0 383.110687 166.0 383.114685 166.0 383.120605 583.0 383.126587 166.0 383.132599 166.0 479.107788 166.0 503.151306 166.0 539.131287 583.0 539.136108 250.0 539.140808 416.0 539.147888 333.0 539.15033 333.0 539.155029 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338613 PEPMASS=476.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 297.1443 Da; putative annotation: N/A; putative formula: C13H23N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338613 SCANS=17074 52.921799 36.0 55.3923 38.0 59.012402 503.0 67.512703 38.0 71.012497 349.0 72.015701 62.0 83.048798 557.0 84.0522 100.0 85.028099 357.0 86.031502 80.0 89.023003 554.0 90.026299 69.0 91.8647 79.0 95.012604 105.0 99.007401 99.0 101.023102 156.0 103.002197 61.0 113.023102 588.0 114.026497 140.0 114.865501 40.0 117.018097 43.0 119.033699 160.0 130.900803 37.0 134.351303 38.0 137.200394 35.0 143.034302 38.0 179.055298 47.0 189.091202 704.0 190.095001 545.0 218.149796 41.0 265.430511 45.0 284.032715 319.0 285.036102 871.0 295.132904 164.0 295.164612 49.0 296.137695 368.0 299.056488 420.0 300.059387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338614 PEPMASS=583.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 324.1062 Da; putative annotation: N/A; putative formula: C15H21N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338614 SCANS=17075 56.478401 31.0 75.442299 34.0 78.9533 75.0 78.957603 999.0 96.958702 309.0 96.968102 686.0 97.091003 40.0 97.587997 34.0 98.517998 42.0 102.854301 40.0 103.038498 69.0 115.341797 34.0 126.903999 65.0 128.364197 35.0 138.978699 39.0 180.826508 41.0 238.901001 52.0 239.917999 42.0 240.896805 60.0 241.012207 245.0 241.033707 44.0 259.022614 105.0 415.246613 42.0 421.075195 105.0 523.106812 52.0 583.127991 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338615 PEPMASS=543.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 352.0798 Da; putative annotation: N/A; putative formula: C16H16O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338615 SCANS=17076 51.064602 102.0 59.012501 240.0 67.622299 108.0 71.012398 128.0 71.810402 91.0 85.027901 270.0 86.0299 109.0 87.798203 102.0 93.033203 394.0 99.0075 158.0 111.043701 108.0 113.0233 317.0 134.035995 222.0 137.023407 168.0 138.167496 100.0 139.041901 103.0 139.262604 114.0 173.044495 999.0 178.026398 211.0 191.055496 747.0 193.049698 278.0 242.388504 126.0 543.137085 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338616 PEPMASS=947.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 768.4313 Da; putative annotation: N/A; putative formula: C42H72O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_17-03:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338616 SCANS=17077 50.6129 163.0 51.716702 172.0 55.376999 216.0 59.013199 456.0 63.309399 159.0 68.463997 179.0 71.013496 999.0 72.3955 205.0 73.028999 255.0 77.218597 187.0 87.569199 199.0 89.0242 348.0 91.9133 221.0 101.0243 858.0 108.781898 229.0 112.985802 488.0 113.024597 517.0 119.035202 326.0 145.014404 192.0 161.045898 319.0 166.193405 207.0 175.003799 234.0 178.860199 230.0 185.326508 212.0 199.6875 188.0 223.802307 183.0 238.286102 187.0 240.072098 203.0 417.05069 238.0 829.923218 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338617 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_30a_NEG:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338617 SCANS=17078 55.399799 85.0 57.033798 117.0 57.8214 84.0 59.012798 155.0 59.979099 83.0 63.819302 79.0 72.992302 126.0 73.028702 134.0 78.917999 244.0 80.915802 199.0 80.964401 265.0 85.0289 155.0 87.007698 999.0 96.572998 91.0 96.959503 250.0 99.044197 106.0 101.023697 100.0 109.028603 97.0 111.044197 149.0 129.018799 282.0 138.055206 108.0 159.028198 115.0 160.840897 88.0 219.1138 105.0 219.885498 505.0 230.901993 103.0 245.094193 91.0 263.105103 306.0 274.22641 92.0 286.129608 101.0 307.092102 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338618 PEPMASS=874.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 695.5299 Da; putative annotation: N/A; putative formula: C48H65N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:13394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338618 SCANS=17079 71.012299 277.0 72.9916 12.0 73.027901 145.0 78.957497 999.0 78.971199 19.0 81.033096 11.0 83.012299 31.0 85.027802 48.0 87.007103 67.0 89.022797 358.0 95.012299 20.0 96.968002 16.0 97.027901 53.0 99.007004 15.0 101.022697 429.0 110.973999 17.0 113.022697 165.0 115.0383 14.0 119.033203 89.0 122.983803 43.0 125.022598 34.0 131.033096 39.0 141.015396 17.0 143.033203 107.0 149.043198 16.0 161.043701 304.0 168.041199 772.0 169.044998 49.0 179.054306 250.0 203.054001 12.0 221.064896 729.0 225.220398 37.0 237.221603 15.0 253.216797 13.0 255.231903 16.0 263.075195 61.0 271.226105 47.0 278.246613 26.0 281.08609 16.0 281.245605 39.0 296.256287 20.0 532.469971 48.0 550.483826 32.0 712.538696 23.0 799.666687 123.0 800.668823 397.0 801.670227 11.0 874.586609 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338619 PEPMASS=595.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 118.0412 Da; putative annotation: N/A; putative formula: C2H7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338619 SCANS=17080 53.928699 66.0 58.621601 63.0 59.012901 282.0 61.1189 64.0 67.002197 85.0 71.0131 169.0 83.049698 410.0 84.185699 76.0 85.028999 255.0 89.024002 271.0 90.762604 75.0 92.562401 76.0 109.029297 266.0 121.029297 741.0 135.044998 766.0 149.643997 77.0 159.044998 142.0 161.024094 999.0 162.027802 111.0 177.055405 135.0 179.071304 195.0 181.366898 86.0 197.118195 548.0 205.0867 655.0 211.075607 99.0 222.264801 88.0 235.076401 189.0 237.092407 322.0 241.107895 728.0 242.111298 97.0 249.091797 83.0 251.107697 491.0 252.111099 97.0 276.623901 82.0 277.0867 233.0 289.083313 85.0 295.134094 140.0 327.610687 79.0 413.139587 225.0 415.155212 238.0 417.170807 148.0 445.164886 227.0 534.745178 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338620 PEPMASS=149.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolone (delta mass: 5.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S001:scan:10050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338620 SCANS=17081 102.033401 140.0 116.0504 448.0 144.046997 999.0 145.048203 668.0 148.041107 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338621 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 144.0575 Da; putative annotation: N/A; putative formula: C10H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:4606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338621 SCANS=17082 42.999599 43.0 55.119598 12.0 57.029701 14.0 59.011101 58.0 60.012901 14.0 61.009998 29.0 69.027199 14.0 71.011002 43.0 73.030197 14.0 82.9916 14.0 85.003502 141.0 87.042099 14.0 89.021301 72.0 95.0103 14.0 97.019501 14.0 101.020401 72.0 103.024803 14.0 111.008003 14.0 112.012703 14.0 113.022003 160.0 115.020897 58.0 119.0299 14.0 121.019203 12.0 125.018898 29.0 127.021004 14.0 131.031006 29.0 133.026901 29.0 133.547806 12.0 134.136398 12.0 141.036407 14.0 143.034607 14.0 145.028305 108.0 149.041504 142.0 155.049301 14.0 157.034897 219.0 169.021606 29.0 175.034302 318.0 181.076401 29.0 187.040298 29.0 205.050705 14.0 217.050705 198.0 229.053497 14.0 247.061096 148.0 258.91449 14.0 259.070587 14.0 276.213593 14.0 277.076111 190.0 307.089905 29.0 319.072998 14.0 337.099396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338622 PEPMASS=371.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 29.9527 Da; putative annotation: N/A; putative formula: C15H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24b:scan:6480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338622 SCANS=17083 57.032799 52.0 59.012299 232.0 71.012199 167.0 72.991501 32.0 84.019798 42.0 85.027901 915.0 86.031197 172.0 87.007103 58.0 87.0317 122.0 89.022903 151.0 92.191902 36.0 96.958504 194.0 98.954399 23.0 101.022903 125.0 108.043701 28.0 111.006897 34.0 113.022598 51.0 119.032997 66.0 122.0597 41.0 129.017899 96.0 131.022293 30.0 132.044006 221.0 133.012604 58.0 135.016998 28.0 135.043396 27.0 147.028198 46.0 149.032806 28.0 152.070297 349.0 156.964294 21.0 169.050201 22.0 173.008301 38.0 176.033798 68.0 188.034302 20.0 191.018799 330.0 192.022202 154.0 193.0233 352.0 208.060898 35.0 209.029495 577.0 210.033005 436.0 211.034103 999.0 241.001205 24.0 259.012207 64.0 269.129486 34.0 273.122406 40.0 291.126709 150.0 293.124512 166.0 297.12439 197.0 313.118286 30.0 334.885315 20.0 341.114288 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338623 PEPMASS=442.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 281.1108 Da; putative annotation: N/A; putative formula: C17H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:4899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338623 SCANS=17084 51.609699 32.0 55.0182 42.0 57.932499 37.0 58.117001 35.0 59.013199 112.0 68.969299 36.0 71.013298 609.0 72.008598 111.0 72.157997 39.0 72.619499 39.0 73.029099 332.0 74.0242 624.0 78.844597 45.0 83.013397 206.0 85.029198 147.0 86.0242 231.0 87.007896 46.0 89.024101 62.0 99.008499 98.0 101.024498 336.0 104.035202 389.0 109.028801 46.0 113.024399 85.0 115.039902 73.0 125.023903 54.0 131.306793 38.0 159.429993 50.0 161.045502 571.0 235.082703 122.0 236.077301 999.0 248.075806 62.0 260.704498 50.0 266.087402 187.0 337.11499 103.0 385.179413 53.0 412.144989 247.0 424.146301 57.0 442.156097 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338624 PEPMASS=983.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 790.444 Da; putative annotation: N/A; putative formula: C35H74N4O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:4655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338624 SCANS=17085 102.028198 63.0 103.003197 96.0 104.270798 35.0 113.024902 78.0 131.037003 119.0 175.025497 116.0 176.029694 89.0 180.8181 78.0 193.036301 998.0 193.437607 32.0 194.039902 107.0 239.164001 47.0 248.960907 88.0 249.066299 62.0 282.914886 32.0 284.933014 54.0 305.088104 88.0 347.399994 32.0 348.107513 32.0 381.575195 55.0 439.358612 32.0 439.701691 32.0 453.331299 72.0 479.252106 100.0 493.261108 59.0 494.2677 85.0 571.014771 32.0 576.213806 57.0 609.664429 43.0 677.358093 196.0 677.63092 46.0 678.645996 66.0 684.104614 38.0 745.424805 62.0 782.846313 39.0 839.40448 93.0 840.171997 36.0 841.40979 43.0 881.426208 63.0 885.458801 70.0 921.451111 61.0 923.460876 35.0 979.471313 40.0 982.294495 66.0 982.625427 51.0 983.087708 38.0 983.218201 38.0 983.448792 999.0 983.700623 38.0 983.953308 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338625 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305185 Harmol (delta mass: 36.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S094:scan:4841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338625 SCANS=17086 166.097504 411.0 168.074905 93.0 169.078293 93.0 181.037994 96.0 197.0681 999.0 228.033493 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338626 PEPMASS=210.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 44.0371 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL32:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338626 SCANS=17087 67.031799 224.0 97.040298 314.0 112.049896 290.0 123.055801 607.0 149.070908 111.0 152.059799 112.0 164.082703 234.0 166.095505 999.0 210.085693 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338627 PEPMASS=319.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 79.9478 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:185_p13_48h_VM_UR_Claudia_r1_DDA_NEG:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338627 SCANS=17088 85.408096 25.0 91.102303 14.0 91.117699 12.0 91.124397 18.0 91.127701 15.0 91.144302 15.0 91.150398 19.0 91.167702 12.0 91.179398 13.0 91.205399 10.0 91.242203 12.0 120.251999 17.0 126.952599 34.0 127.2957 11.0 127.305199 10.0 127.314003 11.0 127.3377 14.0 127.406403 10.0 143.110199 12.0 190.1073 11.0 190.125793 13.0 190.143402 11.0 190.175201 15.0 190.204193 13.0 190.263 14.0 190.338898 16.0 191.070694 30.0 191.871307 17.0 200.911896 18.0 239.074097 999.0 263.031494 14.0 272.033203 13.0 273.042786 22.0 283.852386 36.0 314.534393 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338628 PEPMASS=203.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_blank_end_neg:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338628 SCANS=17089 57.034199 223.0 58.973598 148.0 59.0135 999.0 63.749901 137.0 66.5802 129.0 71.013901 198.0 71.050301 144.0 82.786102 135.0 83.0504 204.0 89.377998 145.0 94.992798 182.0 95.050102 323.0 104.977203 740.0 111.717598 194.0 113.5746 134.0 123.081703 327.0 137.904999 155.0 167.070602 188.0 176.018295 192.0 202.941803 732.0 203.092407 992.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338629 PEPMASS=693.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 366.1534 Da; putative annotation: N/A; putative formula: C16H30O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:10794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338629 SCANS=17090 54.3801 175.0 59.013199 222.0 59.353699 203.0 71.013397 244.0 71.7528 202.0 78.186996 214.0 81.230003 214.0 83.050003 621.0 86.130898 238.0 99.0457 212.0 106.226799 229.0 108.548897 220.0 109.069504 247.0 115.920998 476.0 121.029404 507.0 122.258301 242.0 128.666199 211.0 130.944199 596.0 132.432602 247.0 133.097702 257.0 133.940598 224.0 147.045303 298.0 153.855301 209.0 169.014008 430.0 177.644394 262.0 189.956802 276.0 190.698303 223.0 205.087097 959.0 215.027496 273.0 243.450607 234.0 244.965805 224.0 327.123688 999.0 327.558014 269.0 328.125488 345.0 596.66449 255.0 671.485718 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338630 PEPMASS=321.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one (delta mass: 43.9772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338630 SCANS=17091 62.540001 53.0 64.0867 41.0 72.862297 51.0 93.030403 68.0 100.226303 43.0 101.445198 53.0 117.466499 53.0 138.1371 71.0 151.368301 70.0 153.324005 61.0 157.856094 51.0 163.348206 49.0 174.961304 41.0 182.338196 90.0 184.125107 46.0 185.563904 60.0 186.433502 60.0 186.794205 60.0 188.001404 61.0 197.001801 53.0 203.080307 70.0 203.156494 44.0 214.110199 58.0 215.778595 63.0 218.011703 71.0 218.837997 58.0 221.060699 60.0 230.606598 58.0 231.046997 77.0 231.102997 95.0 232.040207 46.0 232.144394 58.0 233.068604 73.0 249.373306 58.0 249.753098 41.0 250.117599 46.0 254.901001 43.0 259.047302 203.0 260.055389 51.0 260.193787 66.0 275.035614 80.0 276.038605 56.0 277.05191 999.0 277.6073 41.0 278.054993 272.0 303.031006 153.0 303.122894 71.0 304.042297 60.0 319.886292 49.0 321.043793 739.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338631 PEPMASS=465.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 286.0859 Da; putative annotation: N/A; putative formula: C9H16N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338631 SCANS=17092 52.622799 59.0 59.014198 329.0 66.310204 61.0 67.797501 70.0 71.014297 277.0 73.030197 100.0 78.919502 106.0 78.959297 186.0 85.030098 75.0 89.025101 232.0 97.0298 79.0 101.025101 324.0 113.025101 102.0 116.929199 89.0 120.493202 68.0 136.508896 66.0 155.629898 59.0 161.046799 149.0 210.366699 58.0 222.973999 125.0 244.081802 62.0 274.60199 57.0 283.110809 72.0 285.079102 85.0 285.114288 100.0 303.088501 999.0 391.089386 179.0 419.091095 261.0 437.093201 112.0 465.084808 197.0 465.151001 258.0 465.276794 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338632 PEPMASS=759.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 580.1774 Da; putative annotation: N/A; putative formula: C24H32N6O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338632 SCANS=17093 59.012402 290.0 71.012398 408.0 71.015999 47.0 73.028 546.0 73.031998 41.0 83.012398 163.0 85.028198 32.0 87.007301 476.0 89.023003 445.0 92.926498 351.0 95.012299 48.0 96.968102 82.0 97.028198 245.0 99.0075 36.0 101.023003 999.0 113.023102 267.0 115.038696 65.0 119.033699 197.0 125.023102 99.0 128.728806 26.0 131.033707 32.0 143.033905 167.0 145.048904 32.0 150.679001 26.0 161.044495 876.0 165.036194 28.0 179.055603 416.0 201.075302 64.0 202.998703 29.0 212.684296 25.0 219.0867 267.0 221.066193 556.0 245.067505 27.0 254.874405 51.0 255.052795 38.0 263.078186 63.0 279.109192 119.0 290.291504 29.0 321.120911 65.0 341.109589 83.0 355.120392 27.0 382.034088 28.0 383.120392 167.0 425.130707 55.0 441.160614 256.0 483.173004 165.0 603.214783 460.0 620.40863 32.0 645.226685 27.0 677.64978 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338633 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 246.1171 Da; putative annotation: N/A; putative formula: C15H19OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338633 SCANS=17094 59.012299 17.0 71.012299 28.0 85.027901 12.0 89.022697 12.0 92.111298 34.0 101.022797 14.0 132.021301 13.0 133.028305 19.0 134.036102 69.0 137.023193 14.0 149.059601 16.0 160.015396 337.0 175.039093 999.0 193.049698 126.0 318.687897 11.0 424.138885 24.0 439.162689 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338634 PEPMASS=701.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 522.1362 Da; putative annotation: N/A; putative formula: C29H22N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_33:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338634 SCANS=17095 53.600601 301.0 59.014099 615.0 63.2822 254.0 70.141197 319.0 71.011597 315.0 71.015404 354.0 83.960403 276.0 87.111099 347.0 87.500801 308.0 88.5438 340.0 89.022003 943.0 101.019897 298.0 101.026497 616.0 113.0243 408.0 121.3964 353.0 143.039398 334.0 146.397095 369.0 146.428696 433.0 146.439301 417.0 149.242905 309.0 161.046906 615.0 179.052902 999.0 247.664505 311.0 318.584412 320.0 383.092896 464.0 383.1409 466.0 507.279785 309.0 672.219727 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338635 PEPMASS=269.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 58.1352 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_0HRS_A_LIPID_051_NEG_24Mar16_Legolas_Mclass:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338635 SCANS=17096 111.244202 127.0 129.030899 159.0 153.110107 131.0 184.334 450.0 187.050095 322.0 206.124603 352.0 209.090103 297.0 211.082108 802.0 223.112305 125.0 225.219894 999.0 226.178696 142.0 251.244904 481.0 269.091095 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338636 PEPMASS=503.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 342.0882 Da; putative annotation: N/A; putative formula: C16H15N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:6173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338636 SCANS=17097 43.015499 40.0 44.996498 93.0 59.013199 139.0 61.9874 46.0 64.803703 40.0 71.010696 185.0 73.030998 232.0 78.957001 232.0 81.032204 93.0 83.011398 46.0 85.027397 93.0 87.009903 46.0 89.0205 269.0 90.9562 46.0 97.026703 232.0 101.023399 726.0 101.984802 40.0 113.023499 703.0 114.483398 46.0 119.032799 93.0 125.031197 46.0 141.015793 46.0 143.039001 139.0 149.044098 46.0 160.068695 40.0 160.554504 40.0 161.042801 999.0 161.758698 40.0 162.696701 40.0 163.024902 40.0 163.687698 40.0 173.050903 40.0 176.652298 40.0 179.054993 937.0 184.057907 46.0 221.068802 139.0 243.025299 46.0 259.019287 46.0 300.054901 46.0 323.106689 46.0 341.109802 93.0 357.129395 46.0 365.10379 46.0 383.121887 139.0 384.079803 46.0 387.145905 46.0 402.0896 46.0 421.065399 46.0 503.123505 692.0 503.268494 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338637 PEPMASS=351.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 158.039 Da; putative annotation: N/A; putative formula: C9H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:26-1:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338637 SCANS=17098 54.994202 17.0 56.530399 16.0 58.6301 20.0 71.014 87.0 74.737503 16.0 85.0103 139.0 89.180603 18.0 95.014198 18.0 96.960403 28.0 101.024597 31.0 103.003502 128.0 113.024597 143.0 115.003899 87.0 116.928497 21.0 127.020897 453.0 127.031097 21.0 145.031403 40.0 157.031403 212.0 169.031998 32.0 171.011505 27.0 175.024399 41.0 187.041901 326.0 195.868301 18.0 209.160995 44.0 209.1819 22.0 217.052399 135.0 231.031906 201.0 247.064102 217.0 285.43869 19.0 291.054504 33.0 307.084686 170.0 334.171387 19.0 351.075012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338638 PEPMASS=328.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 167.103 Da; putative annotation: N/A; putative formula: C4H9N9O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A7:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338638 SCANS=17099 54.6488 22.0 55.0182 35.0 56.368099 20.0 57.033901 29.0 59.013302 329.0 59.016102 39.0 60.016499 44.0 71.010002 31.0 71.013397 379.0 72.0168 101.0 73.029198 234.0 74.032402 58.0 83.013496 96.0 84.016602 29.0 84.848396 21.0 85.029297 252.0 85.965797 21.0 86.032799 48.0 88.125702 25.0 89.023903 111.0 95.013603 23.0 97.029297 32.0 99.008698 80.0 100.011597 30.0 101.024399 458.0 102.027901 181.0 113.024399 176.0 114.027702 68.0 118.713097 30.0 137.204498 27.0 147.288605 27.0 150.032593 31.0 160.035095 29.0 162.048401 48.0 165.092102 539.0 166.095505 921.0 189.488602 23.0 262.201813 25.0 266.085907 27.0 282.180115 28.0 328.14859 999.0 328.17691 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338639 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 6.4661 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S075:scan:18938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338639 SCANS=17100 133.071503 381.0 135.079895 165.0 183.111496 64.0 184.1185 193.0 212.980606 379.0 213.026001 999.0 213.043396 139.0 213.153198 139.0 214.024597 139.0 215.039597 70.0 219.120407 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338640 PEPMASS=352.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 179.0583 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:2705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338640 SCANS=17101 67.017303 35.0 71.012199 17.0 85.027901 35.0 87.007301 39.0 93.032997 362.0 109.028198 12.0 111.0438 66.0 127.038498 14.0 134.059799 202.0 137.022903 43.0 155.033997 20.0 173.044403 721.0 178.049805 150.0 191.055206 999.0 352.104309 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338641 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 192.1151 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338641 SCANS=17102 53.002899 72.0 57.0331 156.0 59.012402 951.0 59.846802 78.0 68.119499 80.0 71.012398 322.0 72.9916 219.0 75.007202 177.0 76.648102 96.0 85.027901 586.0 87.007103 102.0 89.023003 104.0 91.804001 146.0 95.011803 100.0 96.958702 584.0 99.007401 156.0 113.023102 433.0 164.284698 85.0 191.071198 86.0 209.116501 210.0 279.038208 110.0 385.169403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338642 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 53.9997 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338642 SCANS=17103 52.106098 77.0 57.033199 70.0 59.012402 287.0 71.012497 272.0 72.9916 125.0 73.027802 111.0 75.007301 124.0 85.028 319.0 87.0075 106.0 89.022598 85.0 90.348503 77.0 90.3545 79.0 99.007401 112.0 113.023102 450.0 185.117401 96.0 191.4021 87.0 193.304703 94.0 226.011398 88.0 245.081604 999.0 421.11261 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338643 PEPMASS=417.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 236.096 Da; putative annotation: N/A; putative formula: C8H12N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338643 SCANS=17104 58.319302 16.0 71.013298 185.0 72.016602 30.0 73.017403 22.0 73.028999 634.0 74.032402 70.0 75.033203 60.0 83.251602 14.0 85.028702 42.0 87.007896 16.0 89.023903 282.0 90.027 52.0 91.027901 45.0 95.0131 18.0 101.023804 171.0 102.026901 48.0 103.027702 29.0 105.384903 13.0 113.023697 132.0 114.0271 31.0 115.027603 29.0 119.034203 104.0 120.037399 18.0 121.0382 25.0 123.6884 12.0 124.006699 62.0 131.034302 16.0 143.034103 29.0 145.038498 15.0 147.117096 14.0 148.765503 12.0 148.775696 18.0 148.798492 20.0 148.809494 17.0 161.044693 17.0 163.060501 18.0 179.055099 36.0 180.058395 17.0 181.061203 27.0 181.070801 617.0 191.106796 999.0 192.110107 322.0 193.112793 266.0 219.380707 14.0 235.096802 62.0 236.100296 16.0 237.1026 13.0 260.021606 15.0 285.259888 12.0 293.390503 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338644 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 104.0473 Da; putative annotation: THREITOL; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D7:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338644 SCANS=17105 57.033901 103.0 59.013199 649.0 71.013397 135.0 72.992699 75.0 73.029198 40.0 75.008301 80.0 78.958603 119.0 80.964699 55.0 83.049896 84.0 85.029099 93.0 87.0084 63.0 89.024101 210.0 95.0504 38.0 96.960197 48.0 97.029602 53.0 99.009003 51.0 99.045197 66.0 101.024498 55.0 103.0037 40.0 103.014999 41.0 103.040001 999.0 111.0093 36.0 111.045799 41.0 112.985703 83.0 113.024597 73.0 115.040298 62.0 121.066399 40.0 123.045799 52.0 125.060898 57.0 127.040901 35.0 129.056 39.0 131.071503 80.0 137.024994 34.0 137.061707 50.0 138.0327 35.0 140.996201 69.0 151.077393 35.0 153.055801 74.0 165.056396 50.0 177.056396 42.0 177.093201 49.0 195.066498 78.0 195.104202 39.0 221.060104 46.0 221.083694 36.0 223.029297 52.0 239.094101 39.0 283.049896 89.0 283.087189 135.0 283.120789 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338645 PEPMASS=404.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 129.0409 Da; putative annotation: L-Glutamate; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_QC_01:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338645 SCANS=17106 102.055298 30.0 109.078598 26.0 127.050301 48.0 128.035095 999.0 146.042999 332.0 152.073196 21.0 153.067993 21.0 167.047501 55.0 169.095901 93.0 195.080597 71.0 213.084702 86.0 213.098007 37.0 239.067307 418.0 257.076294 81.0 257.083801 14.0 275.090607 245.0 360.139496 144.0 386.130707 149.0 404.122986 127.0 404.138611 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338646 PEPMASS=593.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 444.2357 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338646 SCANS=17107 53.9198 78.0 57.234001 71.0 57.431099 58.0 59.013199 445.0 63.016399 66.0 67.534698 75.0 71.013298 574.0 73.028999 157.0 75.001297 66.0 83.013603 80.0 85.029198 206.0 86.885002 71.0 89.0242 999.0 94.667297 66.0 99.110901 82.0 101.024399 789.0 113.024498 383.0 119.034798 120.0 125.024399 116.0 125.032204 77.0 131.035004 297.0 133.2379 76.0 143.034805 93.0 149.045593 292.0 151.962601 75.0 157.515305 78.0 159.030106 116.0 161.045395 138.0 169.014297 168.0 187.998901 86.0 191.056 208.0 300.997894 102.0 312.0289 80.0 352.634705 85.0 377.600586 82.0 415.038391 82.0 415.233612 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338647 PEPMASS=267.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4_Hydroxy_3MethoxyCinnamicAcid_Ferulic (delta mass: 74.0368 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolWet:scan:4100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338647 SCANS=17108 56.727299 24.0 98.046898 24.0 134.037399 476.0 137.071594 32.0 149.060699 999.0 178.028503 35.0 193.0504 461.0 223.097702 37.0 267.087708 299.0 267.116608 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338648 PEPMASS=355.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 144.0386 Da; putative annotation: N/A; putative formula: C2H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_lab22_M_NEG_MSMS_rep3:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338648 SCANS=17109 53.2178 58.0 59.013199 863.0 66.003304 61.0 67.789101 102.0 70.034698 66.0 71.012901 499.0 73.028603 118.0 79.971603 61.0 83.012703 133.0 85.028603 333.0 89.023598 313.0 92.372803 143.0 92.375801 246.0 101.023003 999.0 113.023399 340.0 115.1035 73.0 119.033203 88.0 132.175903 77.0 133.621002 71.0 145.725601 73.0 193.070007 427.0 221.6017 89.0 245.006302 85.0 248.850296 73.0 278.501587 70.0 302.811615 67.0 319.039215 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338649 PEPMASS=824.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 74.0314 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_63.POOL.4:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338649 SCANS=17110 205.196304 12.0 224.069595 12.0 239.2397 12.0 259.243988 61.0 303.23291 787.0 446.304199 56.0 464.312805 201.0 750.538818 999.0 824.57312 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338650 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 118.0425 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338650 SCANS=17111 57.033501 265.0 59.012901 999.0 68.946602 162.0 69.033699 177.0 71.012802 482.0 72.992104 834.0 73.028503 946.0 75.007698 607.0 81.033699 248.0 83.012604 353.0 83.049202 236.0 85.028297 397.0 87.007797 593.0 87.044098 308.0 89.437202 172.0 97.028503 492.0 99.007599 257.0 99.044197 204.0 101.0233 475.0 107.049202 192.0 109.028503 252.0 109.064499 202.0 111.007797 272.0 111.044403 331.0 113.023499 271.0 123.044098 499.0 125.023598 303.0 125.060204 179.0 126.904701 159.0 127.039398 210.0 135.044296 360.0 139.039597 322.0 147.081406 199.0 149.096497 203.0 151.040207 263.0 151.075806 194.0 153.055099 352.0 155.0336 187.0 161.0961 165.0 163.076996 206.0 165.055099 244.0 167.071106 223.0 169.049606 197.0 176.824203 207.0 177.091507 203.0 191.1064 173.0 195.066803 205.0 225.735703 195.0 225.756699 210.0 459.185608 711.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338651 PEPMASS=250.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 87.0587 Da; putative annotation: N/A; putative formula: C4H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338651 SCANS=17112 59.012798 968.0 60.399101 100.0 71.012703 166.0 73.028503 157.0 78.546997 104.0 84.171204 83.0 85.0289 113.0 89.0233 258.0 91.3965 93.0 96.045799 91.0 99.044197 529.0 101.023003 218.0 102.054802 137.0 107.060303 442.0 108.043999 94.0 115.104698 109.0 135.892807 102.0 148.381897 102.0 156.065598 120.0 163.060196 241.0 164.063705 276.0 169.432297 100.0 188.070999 182.0 206.081696 237.0 206.130096 999.0 222.437195 102.0 250.072906 331.0 250.108902 334.0 250.141907 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338652 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 16.0519 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338652 SCANS=17113 145.219299 66.0 150.025101 66.0 152.206696 66.0 152.985794 124.0 157.123199 256.0 157.136902 66.0 158.040298 66.0 161.194305 66.0 163.927002 66.0 165.617096 66.0 170.935699 66.0 171.036697 66.0 171.817001 66.0 172.483093 66.0 172.842804 66.0 173.699905 66.0 178.716095 66.0 183.102707 999.0 184.107407 248.0 185.061096 239.0 185.856293 66.0 191.165894 66.0 192.665802 66.0 195.975006 66.0 197.121597 66.0 198.066406 66.0 201.111404 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338653 PEPMASS=517.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 338.0923 Da; putative annotation: N/A; putative formula: C16H19O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338653 SCANS=17114 54.877701 130.0 57.662399 179.0 59.0131 697.0 64.8983 131.0 68.994904 624.0 69.085701 123.0 71.013 515.0 83.760201 144.0 87.251198 135.0 89.024101 876.0 101.0243 276.0 110.618797 162.0 112.986 984.0 113.024498 180.0 119.034698 184.0 132.182205 149.0 148.243805 145.0 155.034103 172.0 179.055298 577.0 236.499207 151.0 241.052094 226.0 255.064102 180.0 255.241898 141.0 256.075592 561.0 271.098389 999.0 301.108887 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338654 PEPMASS=415.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 262.1052 Da; putative annotation: N/A; putative formula: C11H18O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338654 SCANS=17115 59.012501 263.0 71.012497 255.0 72.991699 153.0 73.027901 35.0 75.007301 255.0 83.012497 61.0 85.028 127.0 87.007401 61.0 89.023003 273.0 91.038696 24.0 91.798302 45.0 93.033096 37.0 95.012497 81.0 99.007401 392.0 101.023102 124.0 106.041 56.0 107.048897 300.0 108.020302 502.0 109.028198 586.0 111.0075 357.0 113.023003 144.0 119.033699 58.0 121.028297 98.0 123.0075 55.0 123.0438 83.0 129.018005 28.0 131.033798 53.0 133.028107 106.0 135.043701 25.0 137.023102 45.0 139.002396 179.0 143.033798 43.0 151.039001 473.0 152.010406 999.0 153.018295 356.0 153.054398 66.0 157.013 42.0 161.022995 33.0 163.039001 24.0 165.018707 28.0 171.0289 79.0 209.045105 41.0 239.034302 28.0 249.061005 33.0 254.066498 40.0 315.072296 57.0 327.015015 32.0 357.083405 85.0 397.11261 28.0 415.123688 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338655 PEPMASS=267.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:4116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338655 SCANS=17116 59.013 169.0 59.013401 213.0 59.013802 191.0 59.014198 121.0 71.011703 128.0 71.012299 444.0 71.012901 780.0 71.013397 999.0 71.014 758.0 71.014603 431.0 71.015099 130.0 78.9571 121.0 78.957802 297.0 78.958504 496.0 78.959099 542.0 78.959801 357.0 78.960503 143.0 85.028503 201.0 85.029297 245.0 85.029999 210.0 85.0308 123.0 89.024002 144.0 89.024803 132.0 91.683899 135.0 91.6847 117.0 95.0131 117.0 95.013901 120.0 101.022903 223.0 101.023804 303.0 101.024803 292.0 101.025703 198.0 102.269798 118.0 102.270798 129.0 105.055099 118.0 105.056099 135.0 113.024101 156.0 113.025299 163.0 113.026398 118.0 136.011307 128.0 136.012802 143.0 157.001099 119.0 157.003006 124.0 161.042099 138.0 161.044006 208.0 161.046005 220.0 161.047897 165.0 199.794296 117.0 199.796906 130.0 209.434006 136.0 209.436905 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338656 PEPMASS=477.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 305.0939 Da; putative annotation: N/A; putative formula: C13H23NOS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338656 SCANS=17117 71.012901 36.0 130.0867 15.0 145.028793 20.0 146.082001 33.0 171.044205 12.0 171.919601 11.0 172.039795 999.0 173.023804 56.0 189.001099 310.0 198.056305 26.0 200.071503 19.0 203.0168 22.0 226.051804 25.0 232.043594 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338657 PEPMASS=539.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 390.1529 Da; putative annotation: N/A; putative formula: C20H27N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338657 SCANS=17118 50.613899 141.0 55.6576 155.0 59.012501 757.0 62.0378 156.0 66.362099 153.0 69.986801 204.0 69.990196 670.0 71.012497 855.0 72.991699 999.0 73.028099 326.0 75.007301 446.0 89.023003 500.0 96.780403 196.0 99.007698 480.0 101.023201 267.0 103.001999 259.0 109.064301 329.0 130.997192 614.0 131.034103 172.0 149.044495 326.0 151.075607 263.0 161.044098 204.0 191.057007 171.0 218.339401 175.0 509.188995 320.0 521.186707 836.0 539.197815 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338658 PEPMASS=435.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 94.0334 Da; putative annotation: N/A; putative formula: C6H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338658 SCANS=17119 57.033401 211.0 59.012901 524.0 69.033798 274.0 71.012703 360.0 72.992104 425.0 73.028397 779.0 75.007599 447.0 81.033302 287.0 83.0494 222.0 85.028503 492.0 87.007797 463.0 87.044197 260.0 95.0494 233.0 97.028 322.0 97.064796 193.0 99.043999 376.0 101.023499 350.0 101.059898 293.0 107.049004 211.0 110.023598 259.0 111.008102 232.0 111.044197 286.0 113.023697 260.0 115.038498 209.0 117.532204 184.0 121.064697 216.0 123.043999 367.0 124.040001 196.0 125.023003 274.0 125.060204 302.0 129.017502 198.0 134.470093 191.0 134.856903 173.0 135.531998 183.0 137.059998 401.0 138.018906 195.0 138.054794 237.0 139.038193 216.0 139.074799 197.0 149.061401 239.0 163.585999 175.0 220.016006 189.0 225.764603 284.0 327.13739 211.0 334.20401 177.0 389.168701 286.0 399.168488 282.0 403.151489 337.0 435.135712 999.0 435.173401 827.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338659 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxybenzoic acid (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338659 SCANS=17120 73.027802 59.0 79.053596 46.0 81.032898 16.0 93.032997 58.0 95.012497 45.0 96.958603 58.0 104.994301 32.0 107.048599 221.0 108.020103 43.0 108.056602 17.0 109.0644 15.0 111.0438 16.0 111.080002 16.0 123.007202 104.0 123.0438 46.0 125.023201 19.0 125.059196 135.0 131.070099 20.0 135.0439 108.0 137.022995 636.0 138.030701 22.0 139.074997 237.0 141.018097 14.0 142.991394 16.0 146.987 14.0 151.038803 947.0 152.046494 227.0 166.997498 214.0 167.033707 50.0 167.070297 76.0 167.118195 13.0 170.986404 57.0 179.034393 63.0 182.020996 999.0 190.992798 38.0 211.026993 35.0 211.060501 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338660 PEPMASS=983.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 656.2325 Da; putative annotation: N/A; putative formula: C31H44O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338660 SCANS=17121 54.904999 39.0 59.0131 47.0 64.884903 43.0 69.489502 43.0 71.013397 73.0 75.080498 39.0 81.179604 38.0 83.049896 209.0 83.052002 38.0 89.024101 75.0 105.876404 42.0 110.599602 44.0 110.636703 43.0 121.029503 390.0 123.008797 72.0 124.656197 46.0 125.024399 85.0 126.919998 48.0 137.024597 75.0 147.045197 220.0 149.024506 121.0 150.039093 44.0 151.003998 72.0 169.014297 377.0 173.060593 75.0 175.0401 96.0 191.071503 82.0 193.050797 109.0 198.284607 48.0 205.087097 540.0 215.071304 365.0 230.423004 43.0 233.081802 261.0 235.061493 83.0 327.123688 406.0 328.128387 62.0 337.108887 123.0 355.118713 999.0 356.122192 156.0 389.831085 51.0 409.299805 47.0 477.175812 61.0 505.171295 396.0 506.176208 120.0 507.11319 157.0 713.898987 56.0 788.831482 49.0 894.641113 74.0 966.828613 49.0 983.401672 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338661 PEPMASS=691.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 268.0942 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338661 SCANS=17122 71.013496 124.0 83.049797 703.0 101.024597 115.0 105.911903 60.0 108.734497 71.0 108.751099 60.0 109.029404 232.0 111.045197 247.0 117.766701 63.0 121.029503 98.0 123.045197 999.0 128.694901 59.0 137.024902 91.0 155.034805 433.0 161.045105 69.0 255.664398 60.0 267.0867 211.0 391.138611 353.0 529.166321 89.0 532.834778 72.0 691.221313 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338662 PEPMASS=376.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 70.0557 Da; putative annotation: N/A; putative formula: C3H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338662 SCANS=17123 128.041 176.0 143.046799 279.0 143.055298 245.0 160.012405 197.0 210.102493 301.0 254.090195 579.0 272.091492 428.0 306.08609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338663 PEPMASS=1207.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 608.2109 Da; putative annotation: N/A; putative formula: C24H33N8O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338663 SCANS=17124 112.390701 14.0 116.940598 14.0 122.107803 15.0 125.0233 44.0 144.103302 16.0 145.0009 17.0 169.000397 17.0 169.013199 175.0 173.503296 16.0 173.548401 194.0 173.570999 23.0 182.225098 16.0 218.322006 21.0 255.026901 32.0 284.031494 109.0 285.039398 108.0 313.055908 147.0 387.366913 19.0 447.089905 35.0 599.104126 999.0 599.215576 38.0 600.107117 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338664 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C1:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338664 SCANS=17125 57.033798 242.0 59.013199 723.0 71.013496 999.0 71.049896 147.0 73.028999 285.0 75.641403 150.0 83.013496 259.0 83.049896 233.0 85.029198 285.0 87.044998 532.0 88.805099 166.0 89.8731 171.0 97.065804 199.0 99.008698 191.0 99.044998 287.0 99.798302 148.0 101.061203 194.0 115.003799 338.0 125.025803 210.0 125.061203 295.0 125.097099 196.0 141.092102 369.0 148.370407 161.0 153.0923 508.0 155.108093 468.0 169.123596 210.0 187.097305 487.0 189.113907 341.0 197.082504 314.0 217.108307 356.0 259.118988 437.0 259.15451 822.0 259.181 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338665 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 146.0741 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338665 SCANS=17126 57.033699 252.0 59.012901 680.0 69.0336 229.0 71.013 649.0 72.992203 984.0 73.028603 999.0 75.007797 690.0 78.9851 248.0 81.0336 214.0 83.013 280.0 83.049103 257.0 85.028397 744.0 87.008003 749.0 87.044098 468.0 89.023003 223.0 95.0494 392.0 97.028503 547.0 99.008301 387.0 99.044098 266.0 101.023499 656.0 107.0494 280.0 109.028503 299.0 111.044403 448.0 113.023399 569.0 115.038696 329.0 117.018501 308.0 121.0653 238.0 123.044197 251.0 125.023804 225.0 125.060097 467.0 127.039597 272.0 135.0448 219.0 135.080505 245.0 137.024002 214.0 137.059494 408.0 139.039398 416.0 139.075699 338.0 141.055496 373.0 149.060501 217.0 151.039505 270.0 153.055496 227.0 160.841599 351.0 162.838501 286.0 163.076202 293.0 179.070404 240.0 197.0811 214.0 215.107498 264.0 225.804001 318.0 451.157898 255.0 487.179108 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338666 PEPMASS=164.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Thienyl)-1H-pyrazole (delta mass: 15.0298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338666 SCANS=17127 65.002296 37.0 91.029404 11.0 93.0336 89.0 121.0289 591.0 135.044296 14.0 149.023605 999.0 163.039703 11.0 164.047302 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338667 PEPMASS=401.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_114:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338667 SCANS=17128 57.033501 546.0 59.012798 857.0 66.559402 199.0 69.033501 259.0 71.0131 356.0 72.991798 999.0 72.999702 223.0 73.028198 436.0 80.963898 269.0 81.650299 177.0 85.028503 448.0 87.007401 918.0 87.0438 311.0 97.028702 217.0 97.063698 210.0 99.007004 245.0 99.0439 286.0 101.0233 342.0 111.043602 401.0 113.023499 265.0 113.058098 217.0 115.038803 304.0 121.064499 357.0 125.023499 284.0 125.059502 273.0 127.037598 191.0 135.043198 211.0 135.080093 296.0 137.059692 398.0 139.0392 261.0 139.075699 284.0 143.306198 198.0 149.095901 329.0 151.075195 295.0 163.073502 225.0 163.109894 268.0 165.0914 294.0 177.090195 319.0 181.049606 205.0 189.089096 248.0 189.126297 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338668 PEPMASS=475.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 179.9545 Da; putative annotation: N/A; putative formula: C6HN2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338668 SCANS=17129 51.495602 13.0 57.033401 17.0 59.012402 346.0 62.749199 12.0 70.366997 15.0 70.551102 14.0 71.012497 297.0 72.991898 23.0 75.0075 39.0 76.770401 17.0 76.896698 16.0 83.048798 415.0 85.028198 240.0 87.007202 25.0 89.023102 479.0 92.2649 14.0 93.033401 38.0 93.145302 17.0 95.012604 99.0 99.007599 65.0 101.023003 193.0 103.002197 35.0 113.023102 450.0 115.002502 22.0 117.018097 36.0 119.033798 165.0 124.712303 15.0 129.018204 44.0 131.033997 16.0 144.805603 16.0 149.0448 20.0 161.0439 24.0 179.055298 48.0 189.091507 999.0 199.513901 20.0 209.7715 18.0 284.032715 653.0 285.041901 33.0 295.133789 510.0 296.90451 21.0 299.056091 799.0 417.0867 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338669 PEPMASS=237.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 43.9984 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338669 SCANS=17130 149.059692 267.0 150.031403 23.0 163.039093 148.0 165.054794 24.0 178.026398 165.0 193.050003 999.0 201.091507 13.0 219.102295 82.0 237.039703 37.0 237.113098 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338670 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338670 SCANS=17131 63.0224 29.0 65.001801 46.0 73.493599 10.0 80.922798 11.0 83.012398 32.0 87.3106 10.0 91.017601 61.0 93.033203 110.0 107.012604 135.0 111.026299 15.0 119.049004 386.0 125.023399 14.0 134.839996 10.0 135.007706 241.0 135.044006 999.0 151.002594 696.0 153.018295 499.0 161.0233 14.0 165.018097 26.0 169.013702 64.0 177.018494 119.0 186.999893 14.0 203.3909 12.0 204.377899 11.0 225.071198 12.0 227.071396 21.0 253.050903 21.0 258.7435 10.0 271.06131 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338671 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 294.1469 Da; putative annotation: N/A; putative formula: C11H19N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338671 SCANS=17132 52.221298 69.0 57.033298 89.0 57.091801 60.0 59.012501 394.0 61.986801 218.0 63.249401 71.0 69.120903 71.0 71.012398 248.0 72.9916 110.0 73.321503 76.0 75.007301 307.0 85.028 695.0 87.007301 154.0 94.682602 90.0 95.012398 178.0 99.0075 138.0 113.016403 87.0 113.023102 553.0 115.002098 126.0 121.028 999.0 143.105896 97.0 145.121902 470.0 242.905304 79.0 291.994385 305.0 292.998413 869.0 293.140198 333.0 313.072113 85.0 413.838989 97.0 469.195099 128.0 469.253601 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338672 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 320.1992 Da; putative annotation: N/A; putative formula: C19H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338672 SCANS=17133 50.0438 28.0 55.0173 32.0 57.0331 95.0 57.2673 35.0 59.009602 35.0 59.012501 635.0 59.7911 27.0 67.017403 48.0 71.012398 374.0 72.9916 51.0 73.027901 44.0 75.007301 299.0 85.028 755.0 85.033096 38.0 87.007301 261.0 89.022697 161.0 95.012398 193.0 99.007301 364.0 103.002296 82.0 113.023003 828.0 115.002197 66.0 117.017899 166.0 129.018005 56.0 130.802002 41.0 150.067505 876.0 163.0755 704.0 175.024094 160.0 275.202087 336.0 318.183899 293.0 319.190796 999.0 338.017487 35.0 425.331696 37.0 433.222687 81.0 495.223511 939.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338673 PEPMASS=505.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 303.157 Da; putative annotation: N/A; putative formula: C18H26NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338673 SCANS=17134 56.072498 13.0 56.1385 15.0 57.0345 12.0 59.014 14.0 69.9786 13.0 73.029404 28.0 80.126999 11.0 80.916702 16.0 85.029602 16.0 114.0886 12.0 114.325897 12.0 115.040199 12.0 118.8228 12.0 139.053696 11.0 152.511002 13.0 152.558502 11.0 202.078705 999.0 203.082306 139.0 229.124802 12.0 235.862396 12.0 341.176605 12.0 342.074799 21.0 377.162506 16.0 385.202301 24.0 385.238586 17.0 419.900085 14.0 429.192291 42.0 429.229706 28.0 461.219604 20.0 461.25531 54.0 461.290985 27.0 473.176788 22.0 473.220093 25.0 487.873993 12.0 505.138611 69.0 505.169403 19.0 505.203491 135.0 505.244385 292.0 505.278503 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338674 PEPMASS=608.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 45.019 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TS_E_Hilic_Neg:scan:4430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338674 SCANS=17135 110.893303 10.0 147.285995 11.0 147.294296 15.0 147.304001 14.0 147.313599 38.0 147.323807 14.0 147.333496 14.0 173.404694 63.0 281.247314 999.0 299.257812 154.0 306.278412 14.0 563.449097 18.0 563.503174 812.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338675 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 206.0794 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC1p:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338675 SCANS=17136 70.401001 16.0 83.012398 39.0 109.028503 44.0 125.014198 11.0 125.023102 298.0 135.044006 351.0 139.038696 11.0 149.023605 62.0 151.003006 54.0 152.956207 11.0 153.000107 12.0 153.018295 999.0 153.0755 16.0 154.022293 34.0 167.034103 218.0 177.018494 14.0 178.997604 65.0 195.029602 18.0 197.044907 184.0 252.089203 10.0 257.077209 12.0 270.831696 11.0 287.077209 20.0 297.098114 253.0 298.103088 11.0 315.072113 181.0 359.062103 493.0 359.100708 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338676 PEPMASS=249.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338676 SCANS=17137 71.012199 402.0 72.991501 999.0 73.027901 326.0 75.007103 57.0 83.012604 136.0 83.250999 51.0 85.027901 535.0 87.007301 132.0 89.023102 62.0 95.012703 80.0 97.028397 120.0 99.007698 197.0 99.0438 87.0 101.023399 136.0 103.002296 130.0 110.871201 51.0 111.007698 171.0 113.022903 383.0 115.0028 248.0 115.332199 62.0 125.023499 152.0 127.002403 129.0 129.018005 268.0 131.034195 238.0 133.012299 309.0 141.018204 111.0 145.013596 78.0 148.039597 84.0 157.013596 85.0 159.029694 141.0 169.013794 82.0 175.023697 71.0 192.102203 63.0 249.024597 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338677 PEPMASS=523.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside N (delta mass: 46.013 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8473:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338677 SCANS=17138 101.022903 124.0 113.021004 28.0 119.0336 193.0 125.024902 36.0 143.031998 134.0 149.043594 31.0 161.043701 369.0 161.084595 41.0 161.113495 28.0 167.121994 50.0 179.057693 664.0 221.067703 148.0 263.070312 30.0 477.235413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338678 PEPMASS=185.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338678 SCANS=17139 55.019199 393.0 57.0382 33.0 59.0158 204.0 71.014702 112.0 73.030502 189.0 83.014297 40.0 85.030403 448.0 87.045502 165.0 99.044197 88.0 111.010201 535.0 123.047699 269.0 125.0243 469.0 167.035904 999.0 185.047501 631.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338679 PEPMASS=587.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 412.2089 Da; putative annotation: N/A; putative formula: C26H28N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338679 SCANS=17140 59.028 12.0 67.5578 14.0 71.014198 97.0 73.029701 16.0 75.009102 77.0 79.957603 14.0 83.634201 12.0 84.045601 24.0 85.0299 520.0 86.033302 68.0 87.009201 78.0 89.024696 15.0 95.014397 194.0 96.017502 46.0 96.960297 38.0 99.009201 211.0 100.012497 35.0 103.004204 57.0 113.025002 795.0 114.028297 157.0 115.004097 47.0 116.007301 12.0 117.019897 68.0 118.0233 15.0 121.692299 13.0 129.020004 71.0 157.014893 16.0 175.025604 126.0 175.0914 13.0 176.0289 34.0 187.798004 13.0 225.503906 12.0 278.136688 95.0 293.139801 22.0 324.087708 24.0 324.126312 114.0 325.094513 15.0 325.129486 186.0 340.024902 13.0 352.121307 105.0 353.125 235.0 354.132996 40.0 381.160797 407.0 382.164093 999.0 410.2005 70.0 411.203491 297.0 413.170013 152.0 587.238281 288.0 587.292114 68.0 587.330688 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338680 PEPMASS=556.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 363.1172 Da; putative annotation: N/A; putative formula: C17H22N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_037:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338680 SCANS=17141 59.012901 729.0 71.012703 642.0 72.992302 498.0 89.023102 372.0 94.792801 356.0 101.023598 749.0 113.023003 953.0 117.0177 401.0 193.034698 619.0 197.496597 318.0 207.0495 999.0 488.748199 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338681 PEPMASS=623.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 412.1522 Da; putative annotation: N/A; putative formula: C23H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338681 SCANS=17142 52.231098 15.0 54.902699 16.0 58.005299 65.0 59.013199 350.0 65.196899 15.0 68.995399 26.0 71.013199 334.0 73.028702 250.0 81.034302 77.0 85.028801 37.0 89.0243 327.0 90.603203 20.0 99.0084 926.0 99.0448 741.0 101.0243 114.0 112.985802 84.0 131.035004 41.0 136.102997 18.0 136.696899 22.0 136.707504 19.0 191.055695 36.0 206.882202 20.0 211.076904 448.0 251.107697 34.0 290.645111 23.0 311.13031 260.0 325.342194 21.0 329.137909 69.0 543.169617 24.0 623.235413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338682 PEPMASS=261.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of p-Hydroxyphenyllactic acid (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2546:scan:2573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338682 SCANS=17143 72.994003 93.0 79.958 32.0 93.033997 362.0 107.051697 37.0 119.049698 810.0 135.043793 484.0 163.039795 301.0 181.0495 999.0 214.999603 266.0 261.007812 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338683 PEPMASS=188.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 28.0311 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF90_NEG:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338683 SCANS=17144 51.9119 130.0 64.898598 121.0 70.3703 124.0 84.365501 133.0 90.649002 133.0 90.898399 126.0 98.4347 135.0 116.050003 999.0 116.841202 136.0 141.867203 162.0 142.064499 145.0 144.080704 306.0 144.458496 134.0 159.877502 162.0 160.039398 352.0 188.070297 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338684 PEPMASS=190.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 24.9944 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_01:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338684 SCANS=17145 55.017899 20.0 57.033501 332.0 59.012699 149.0 61.987301 36.0 67.017799 27.0 70.028702 20.0 71.012802 74.0 72.008003 251.0 72.010101 20.0 72.991997 36.0 73.028603 23.0 74.023697 53.0 75.007698 100.0 83.012703 73.0 85.028503 196.0 86.023697 20.0 87.007698 28.0 88.002998 65.0 89.023399 39.0 92.024498 16.0 98.023697 41.0 99.007698 197.0 100.003098 99.0 100.986801 28.0 101.023399 96.0 102.0186 999.0 104.034302 15.0 105.018303 21.0 110.241302 14.0 111.007698 103.0 112.003197 22.0 112.039299 15.0 114.0186 84.0 116.034401 66.0 117.018402 72.0 118.013603 397.0 129.018402 979.0 130.013504 144.0 132.029404 13.0 142.013702 43.0 142.050003 38.0 144.044495 17.0 146.059998 71.0 147.029007 724.0 148.042999 48.0 160.024399 38.0 190.015793 51.0 190.035095 152.0 190.051804 55.0 190.098602 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338685 PEPMASS=1015.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 836.4054 Da; putative annotation: N/A; putative formula: C38H48N18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338685 SCANS=17146 59.0131 999.0 71.0131 771.0 85.0289 600.0 87.008598 178.0 89.024002 719.0 91.889603 233.0 100.567802 161.0 101.0242 776.0 110.5019 183.0 113.024399 790.0 119.035004 424.0 145.353806 179.0 161.045197 267.0 168.378494 172.0 179.056 529.0 188.162292 216.0 221.066895 428.0 271.108093 182.0 340.406403 166.0 402.748199 208.0 455.927399 199.0 995.443604 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338686 PEPMASS=947.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 768.163 Da; putative annotation: N/A; putative formula: C47H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096911_n:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338686 SCANS=17147 51.341099 37.0 55.6441 43.0 59.012299 120.0 60.6754 42.0 71.012199 146.0 74.594498 55.0 79.359001 49.0 82.1614 52.0 82.5177 44.0 87.007401 77.0 89.022903 262.0 96.958702 999.0 97.028198 69.0 101.022903 177.0 113.023102 141.0 119.033798 88.0 120.314903 52.0 125.023804 67.0 137.364304 48.0 139.324097 42.0 143.033493 106.0 178.962204 62.0 179.055695 219.0 221.066895 114.0 222.419693 54.0 313.706696 50.0 324.01001 54.0 325.43399 59.0 383.118408 127.0 460.642395 64.0 628.010315 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338687 PEPMASS=134.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 45.8656 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:4089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338687 SCANS=17148 58.004501 98.0 58.005001 177.0 58.005402 249.0 58.005798 214.0 58.006199 128.0 59.0121 111.0 59.012501 268.0 59.012901 439.0 59.013401 516.0 59.013802 367.0 59.014198 198.0 59.014702 53.0 71.012299 150.0 71.012901 258.0 71.013496 335.0 71.014 261.0 71.014603 152.0 72.991402 103.0 72.991997 192.0 72.992599 276.0 72.993202 246.0 72.993797 151.0 72.9944 63.0 85.028503 58.0 85.029198 84.0 85.029999 74.0 89.022301 129.0 89.023102 281.0 89.023903 445.0 89.024696 467.0 89.025497 310.0 89.026299 156.0 91.036903 64.0 91.037697 230.0 91.038597 546.0 91.039398 888.0 91.040199 999.0 91.041 693.0 91.041801 368.0 91.042702 110.0 99.9244 56.0 99.9254 85.0 99.9263 83.0 99.927299 52.0 134.891296 97.0 134.892807 182.0 134.894302 261.0 134.895798 232.0 134.897293 142.0 134.898804 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338688 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 98.0732 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338688 SCANS=17149 57.033501 288.0 59.012798 348.0 71.012703 107.0 72.991997 53.0 73.028397 320.0 75.007797 78.0 78.918098 34.0 83.049202 65.0 85.028503 94.0 87.007698 999.0 87.013901 36.0 87.044197 47.0 89.0233 115.0 97.028198 35.0 97.064796 208.0 99.043999 100.0 101.023499 65.0 109.0653 48.0 111.044098 32.0 113.059303 93.0 115.039001 50.0 125.059799 218.0 127.038902 62.0 127.0755 57.0 129.018097 30.0 129.054794 117.0 137.059799 44.0 143.070297 612.0 151.075699 29.0 153.054306 36.0 155.070999 32.0 157.049896 34.0 157.0867 38.0 159.065598 52.0 169.086502 84.0 171.065796 34.0 185.0811 82.0 187.096405 49.0 199.096695 35.0 213.0755 44.0 213.1129 54.0 215.0923 78.0 217.070602 30.0 224.628998 48.0 257.067688 33.0 257.103485 79.0 259.49231 31.0 275.077911 66.0 275.113586 367.0 275.150085 701.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338689 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (delta mass: 90.0828 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338689 SCANS=17150 57.033699 19.0 59.010399 27.0 59.013199 434.0 59.2262 16.0 60.034199 17.0 62.055302 16.0 68.635803 16.0 69.034401 20.0 71.013298 243.0 72.992996 20.0 73.0289 29.0 77.687401 20.0 83.013496 69.0 85.029099 88.0 85.180099 19.0 87.008003 25.0 89.0243 54.0 93.034401 697.0 95.013702 33.0 100.307999 19.0 101.024399 177.0 107.050102 41.0 108.021599 25.0 109.029602 22.0 113.0242 76.0 119.034302 26.0 121.029503 266.0 125.024399 23.0 133.029495 337.0 135.046097 39.0 137.024399 509.0 160.785797 19.0 161.024399 999.0 161.045303 45.0 169.769104 20.0 197.060699 88.0 227.071701 329.0 281.066315 91.0 297.785614 21.0 299.075287 25.0 311.945892 22.0 389.181702 463.0 412.554108 23.0 443.118896 316.0 551.213684 676.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338690 PEPMASS=993.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 132.3441 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:Her2-2:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338690 SCANS=17151 146.046005 93.0 196.896103 61.0 203.0242 58.0 206.413895 58.0 223.678894 68.0 225.987106 104.0 234.008606 50.0 236.016006 53.0 238.181396 54.0 241.012299 107.0 245.113907 68.0 253.217606 68.0 272.082611 60.0 281.248901 491.0 282.252014 113.0 303.823792 59.0 311.484711 58.0 372.278015 66.0 374.429108 57.0 376.15799 63.0 417.242188 116.0 560.813171 62.0 579.294373 84.0 697.499512 112.0 745.557129 63.0 773.530518 71.0 809.128113 65.0 861.551819 999.0 922.719299 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338691 PEPMASS=815.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 636.534 Da; putative annotation: N/A; putative formula: C40H76OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K3_neg1_BR1:scan:10735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338691 SCANS=17152 59.012402 314.0 60.015701 66.0 69.491898 55.0 69.851501 117.0 69.855598 580.0 70.055702 57.0 71.012299 261.0 89.022903 706.0 92.560699 57.0 97.267998 75.0 97.656303 58.0 101.023102 353.0 113.023003 182.0 119.0336 472.0 131.034195 64.0 140.755493 72.0 143.033905 96.0 144.295105 58.0 147.932999 60.0 160.827499 68.0 179.054794 296.0 180.058594 71.0 255.231903 380.0 264.176788 58.0 269.247406 446.0 281.248413 354.0 295.263214 275.0 352.268311 65.0 355.322693 64.0 385.537811 57.0 410.364594 452.0 411.367615 541.0 439.593201 64.0 595.949585 66.0 653.593201 154.0 728.524414 94.0 815.647522 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338692 PEPMASS=282.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 72.0217 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:7321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338692 SCANS=17153 89.0271 999.0 94.030701 644.0 94.0373 74.0 108.049797 59.0 122.027 608.0 122.040001 42.0 122.061798 126.0 124.040497 507.0 210.077698 220.0 220.102997 113.0 282.111694 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338693 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 236.1417 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338693 SCANS=17154 50.0028 14.0 50.7472 14.0 55.017799 83.0 57.033798 166.0 59.013 517.0 61.987598 497.0 63.441399 16.0 63.991402 31.0 66.2696 15.0 68.992203 17.0 68.994904 266.0 71.013199 738.0 72.988998 17.0 72.992401 343.0 73.028702 26.0 74.024002 20.0 75.008102 395.0 75.062302 17.0 76.105103 18.0 76.848396 19.0 78.958298 106.0 79.956497 112.0 85.0243 31.0 85.028999 626.0 86.032204 21.0 87.0084 156.0 89.023804 41.0 92.081902 70.0 95.013199 84.0 96.954002 28.0 96.959801 731.0 96.969299 74.0 99.008202 92.0 112.9851 108.0 113.024498 409.0 114.902 22.0 115.076103 40.0 117.019096 30.0 157.013901 35.0 175.024399 116.0 179.1436 72.0 193.034393 106.0 253.144394 236.0 253.181702 23.0 254.1474 28.0 331.175293 90.0 429.174988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338694 PEPMASS=372.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 197.0768 Da; putative annotation: N/A; putative formula: C4H7N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338694 SCANS=17155 57.033401 153.0 57.358898 99.0 59.0126 833.0 65.102303 130.0 67.208 107.0 71.012299 407.0 72.991898 166.0 75.007301 344.0 76.641403 126.0 78.837303 109.0 85.028 999.0 86.031799 154.0 87.0075 270.0 89.022797 156.0 95.012299 137.0 96.015602 129.0 99.007202 414.0 109.254204 128.0 113.023003 544.0 114.0261 203.0 118.0606 123.0 124.006104 197.0 125.956299 135.0 129.818893 119.0 136.0495 183.0 183.063095 120.0 195.065704 449.0 196.069107 680.0 196.565994 128.0 319.703308 147.0 372.101288 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338695 PEPMASS=583.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 422.1199 Da; putative annotation: N/A; putative formula: C17H14N10O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC25:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338695 SCANS=17156 55.5112 15.0 59.012299 86.0 59.143902 15.0 64.277901 15.0 64.797997 34.0 67.498802 15.0 71.012199 161.0 71.919403 17.0 72.357498 15.0 73.028 237.0 78.917503 20.0 79.052498 15.0 81.032997 19.0 83.012299 178.0 85.028297 22.0 89.022903 123.0 91.904602 115.0 95.012299 26.0 97.028099 134.0 101.023003 501.0 103.038803 39.0 113.0233 131.0 119.034103 73.0 125.023399 32.0 131.033905 71.0 134.773895 20.0 143.033997 144.0 145.003204 19.0 145.049393 227.0 161.044601 783.0 161.057495 37.0 179.055695 98.0 205.072205 103.0 221.068497 66.0 223.082108 40.0 230.238693 18.0 265.094086 135.0 299.832001 19.0 307.104492 36.0 315.22821 22.0 332.036285 21.0 385.136108 75.0 427.145386 358.0 469.158508 102.0 487.168304 24.0 563.955872 23.0 568.50708 22.0 583.095825 22.0 583.165894 999.0 583.258423 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338696 PEPMASS=451.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 192.0994 Da; putative annotation: N/A; putative formula: C8H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338696 SCANS=17157 61.991001 111.0 71.020401 48.0 156.978394 83.0 156.986298 47.0 168.980499 135.0 182.995407 293.0 186.996399 103.0 217.008102 305.0 228.996201 85.0 241.009796 204.0 259.021515 515.0 289.058289 352.0 301.024292 98.0 301.035797 82.0 313.098206 50.0 331.083008 103.0 361.0383 268.0 389.185608 390.0 413.16629 115.0 451.137085 999.0 451.166992 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338697 PEPMASS=635.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 196.0729 Da; putative annotation: N/A; putative formula: C4H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338697 SCANS=17158 134.030396 45.0 134.039597 179.0 135.044403 135.0 149.058701 412.0 150.030106 308.0 151.044205 95.0 162.027695 74.0 162.054596 74.0 164.050705 25.0 165.055801 534.0 180.037399 104.0 190.0578 80.0 193.051407 188.0 195.065201 162.0 205.083496 41.0 206.043793 250.0 215.098099 57.0 245.117203 91.0 274.097412 288.0 285.045898 65.0 289.120605 999.0 289.149109 99.0 290.131195 99.0 322.206696 35.0 369.138 148.0 389.191803 38.0 439.196686 850.0 440.189911 203.0 587.250122 187.0 635.208801 49.0 635.398987 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338698 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 176.0835 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_11:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338698 SCANS=17159 59.012699 416.0 61.987202 17.0 69.033501 11.0 71.012802 104.0 73.028397 193.0 85.028397 87.0 89.0233 48.0 97.028503 61.0 101.023399 224.0 103.039001 51.0 113.0233 40.0 114.935204 45.0 115.039101 72.0 127.039101 14.0 131.034103 29.0 133.049606 14.0 133.064804 12.0 135.007797 79.0 145.049698 22.0 153.018402 15.0 161.044693 33.0 162.925095 10.0 163.060394 790.0 199.006302 20.0 228.403503 13.0 241.072998 23.0 254.058304 85.0 274.881287 22.0 277.047913 151.0 279.123199 19.0 283.083588 17.0 293.043213 23.0 297.134094 642.0 321.080109 21.0 338.851898 12.0 339.089386 40.0 339.254089 16.0 356.830597 13.0 357.004913 999.0 357.156494 217.0 357.262512 60.0 357.301514 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338699 PEPMASS=571.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 392.1023 Da; putative annotation: N/A; putative formula: C14H26N4OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_100RM_GW-9591-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run823:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338699 SCANS=17160 54.373199 11.0 59.013199 113.0 62.069801 15.0 69.4702 12.0 71.013397 165.0 86.905197 12.0 89.0243 399.0 101.024597 99.0 108.898399 14.0 113.024399 110.0 119.034897 155.0 123.045403 42.0 131.034897 30.0 143.034698 44.0 147.066299 16.0 160.052902 182.0 161.045593 89.0 175.076797 36.0 179.056198 512.0 204.042297 48.0 215.619705 16.0 219.066299 256.0 245.450394 14.0 296.10611 96.0 311.129395 295.0 320.030609 14.0 355.118805 707.0 535.182495 90.0 571.158508 999.0 571.358826 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338700 PEPMASS=703.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYRINGIC ACID (delta mass: 506.2151 Da; putative annotation: N/A; putative formula: C26H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338700 SCANS=17161 59.013199 31.0 71.0131 46.0 73.029099 12.0 83.013702 17.0 85.028702 14.0 87.008202 11.0 89.002602 15.0 95.013702 12.0 101.0242 23.0 106.0056 19.0 107.013802 15.0 109.029701 16.0 111.008499 26.0 112.986801 12.0 113.0242 14.0 121.029297 415.0 122.037102 23.0 123.008202 41.0 123.0457 11.0 124.017197 13.0 125.0242 15.0 127.003304 30.0 136.988495 23.0 137.024796 46.0 138.032898 67.0 139.004105 28.0 139.039902 41.0 147.045807 12.0 153.020706 14.0 153.055603 560.0 154.026596 14.0 165.056595 54.0 166.998901 18.0 168.006393 21.0 169.013901 15.0 179.070801 14.0 181.014496 16.0 182.023193 134.0 183.0289 105.0 197.046707 999.0 211.062195 30.0 225.041199 57.0 239.055099 27.0 285.06189 42.0 313.144409 11.0 346.142395 14.0 347.147705 19.0 361.166412 63.0 491.193695 38.0 703.252625 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338701 PEPMASS=605.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 426.3493 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096944_n:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338701 SCANS=17162 52.0322 142.0 54.395302 163.0 59.012299 650.0 62.4865 152.0 67.547897 161.0 70.689598 166.0 71.012199 590.0 75.007202 629.0 75.8442 170.0 76.043701 176.0 85.028099 449.0 87.007202 239.0 89.022797 737.0 101.0233 349.0 112.9841 613.0 113.0233 408.0 119.033501 240.0 128.198502 233.0 128.804993 193.0 133.339096 193.0 154.9823 219.0 189.179092 202.0 267.974609 245.0 293.213409 320.0 311.223114 267.0 425.342987 999.0 426.545197 224.0 520.267883 216.0 605.40802 791.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338702 PEPMASS=612.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 271.8578 Da; putative annotation: N/A; putative formula: O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338702 SCANS=17163 51.183399 45.0 52.439701 41.0 54.805302 40.0 59.012402 93.0 61.986801 146.0 71.012299 98.0 73.027802 189.0 78.957497 600.0 87.571602 45.0 89.022797 196.0 91.474297 45.0 94.923698 89.0 96.958397 229.0 96.967903 233.0 100.8172 41.0 101.022797 325.0 108.900497 934.0 113.023201 83.0 119.033302 68.0 126.903397 46.0 135.919907 63.0 136.011505 42.0 143.034393 62.0 161.044098 403.0 167.020401 85.0 179.055206 86.0 221.065598 112.0 234.845901 190.0 236.957001 49.0 248.732605 51.0 250.860397 139.0 252.856201 672.0 259.0242 53.0 268.937195 66.0 270.848114 999.0 334.8414 55.0 341.109406 189.0 445.397614 55.0 498.623993 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338703 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.1684 Da; putative annotation: N/A; putative formula: C19H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096898_n:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338703 SCANS=17164 59.012402 670.0 71.012299 320.0 72.9916 30.0 73.027901 115.0 85.027901 100.0 89.022903 251.0 96.9589 134.0 99.007202 59.0 101.022903 287.0 108.019997 77.0 113.022797 171.0 119.033501 47.0 123.043999 160.0 125.022797 38.0 131.033707 103.0 137.023407 61.0 138.968903 30.0 143.033905 50.0 149.044205 99.0 152.010498 232.0 153.054306 43.0 159.028793 61.0 161.044403 278.0 166.026596 89.0 167.033905 999.0 167.070206 536.0 181.049698 149.0 182.021103 71.0 182.057602 80.0 183.029007 235.0 191.055695 32.0 197.0448 290.0 197.081207 186.0 225.039902 31.0 269.047485 40.0 311.076385 181.0 321.063599 28.0 326.065613 43.0 327.072906 216.0 329.069794 28.0 331.176514 666.0 341.088287 170.0 347.078308 39.0 347.150787 54.0 381.087402 50.0 389.089691 48.0 441.10849 143.0 449.113586 71.0 463.218597 638.0 509.169403 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338704 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 322.1058 Da; putative annotation: N/A; putative formula: C19H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338704 SCANS=17165 57.0331 247.0 59.009701 13.0 59.012402 218.0 71.012398 98.0 73.028099 93.0 83.012299 28.0 85.027802 18.0 89.023003 126.0 97.027802 11.0 97.064301 11.0 99.0438 180.0 101.023003 212.0 113.022903 83.0 113.059196 12.0 119.0336 51.0 123.043999 48.0 125.022797 42.0 131.033798 13.0 141.054306 16.0 143.033401 27.0 149.044907 18.0 153.054001 13.0 161.031494 17.0 161.044495 237.0 161.057907 14.0 162.030899 120.0 175.096802 46.0 177.054794 999.0 179.055099 76.0 180.041504 14.0 195.065598 46.0 233.066696 17.0 253.107803 95.0 263.078094 59.0 323.098297 61.0 357.120087 32.0 399.1297 21.0 501.254913 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338705 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 116.0475 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:3791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338705 SCANS=17166 55.7145 111.0 58.004601 151.0 59.012199 489.0 71.012299 742.0 89.022903 535.0 91.202202 144.0 101.022903 553.0 115.038597 206.0 119.033798 491.0 133.049393 283.0 145.595596 147.0 295.104187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338706 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0373 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338706 SCANS=17167 50.023998 74.0 57.033001 320.0 59.009998 93.0 59.012402 838.0 61.987 107.0 71.012299 791.0 72.991699 238.0 73.028099 217.0 75.007202 287.0 78.957497 692.0 83.012299 138.0 85.028099 768.0 87.007301 648.0 89.023003 418.0 96.958702 999.0 96.968201 491.0 97.027901 241.0 99.0075 221.0 99.043701 282.0 101.023102 755.0 105.017799 114.0 111.0075 105.0 111.018799 190.0 113.023201 978.0 115.038597 133.0 117.017502 97.0 117.053902 123.0 119.033501 233.0 125.023003 194.0 126.9039 212.0 129.018005 210.0 131.033707 184.0 139.001907 109.0 141.017593 114.0 143.033905 236.0 161.0448 867.0 163.060104 490.0 167.020203 589.0 169.115494 101.0 179.054794 134.0 185.617493 105.0 189.055496 205.0 203.056396 247.0 211.000793 635.0 232.876602 403.0 254.857498 337.0 323.028595 184.0 323.076691 109.0 323.104095 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338707 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 326.1213 Da; putative annotation: Lactitol; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_A9_653:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338707 SCANS=17168 54.289101 137.0 59.0131 798.0 59.748901 155.0 68.8545 155.0 71.013298 485.0 72.2342 158.0 76.041901 151.0 89.0242 454.0 101.024101 488.0 119.034897 254.0 129.207001 194.0 164.621597 165.0 168.591507 166.0 179.056 999.0 206.946701 177.0 221.066299 577.0 314.777313 198.0 349.690094 202.0 443.004791 203.0 452.6185 173.0 505.174408 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338708 PEPMASS=827.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 678.3845 Da; putative annotation: N/A; putative formula: C35H58N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338708 SCANS=17169 59.012501 94.0 68.994598 45.0 71.012604 292.0 73.028198 25.0 76.042297 17.0 79.1558 17.0 85.028 26.0 87.007004 18.0 89.023102 396.0 90.837402 18.0 101.023201 500.0 101.029503 38.0 101.059303 51.0 112.984497 187.0 113.0233 118.0 116.873398 19.0 119.0336 18.0 131.033905 669.0 149.044495 369.0 191.055496 999.0 251.077301 27.0 253.2173 35.0 263.077087 47.0 281.087708 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338709 PEPMASS=803.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 654.4327 Da; putative annotation: N/A; putative formula: C33H54N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338709 SCANS=17170 57.033199 13.0 58.004902 21.0 59.0126 148.0 71.012604 218.0 72.991798 30.0 75.007599 12.0 85.028297 235.0 87.007599 11.0 87.043999 276.0 89.023201 311.0 101.0233 28.0 101.0597 999.0 113.023399 543.0 113.060097 21.0 115.075401 104.0 125.059799 62.0 131.033997 440.0 143.070404 170.0 149.044601 42.0 155.070404 28.0 173.0811 72.0 233.102905 64.0 253.2173 278.0 333.157104 11.0 569.372375 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338710 PEPMASS=901.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.4094 Da; putative annotation: N/A; putative formula: C49H58N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338710 SCANS=17171 62.959099 40.0 71.012398 217.0 87.007401 120.0 89.023102 403.0 94.8368 31.0 99.967003 27.0 101.023003 301.0 112.9842 52.0 113.023399 141.0 119.033699 162.0 125.023102 121.0 131.033798 42.0 143.033905 101.0 161.043594 140.0 179.054901 233.0 221.066299 82.0 235.082703 91.0 275.459412 32.0 295.264313 175.0 365.721313 30.0 379.125397 95.0 383.117889 50.0 397.135986 137.0 415.147308 80.0 520.218201 33.0 559.187927 714.0 577.200195 181.0 833.500427 58.0 855.459412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338711 PEPMASS=528.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 201.0896 Da; putative annotation: N/A; putative formula: C11H11N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:1738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338711 SCANS=17172 101.0233 182.0 109.028099 209.0 113.373299 85.0 118.0485 130.0 122.059799 179.0 137.801498 85.0 146.060699 209.0 172.044907 100.0 182.041306 127.0 186.076996 76.0 205.075104 766.0 206.097794 145.0 206.335999 76.0 226.967804 139.0 237.064102 548.0 237.446198 76.0 242.068604 151.0 253.049301 154.0 265.06131 157.0 273.130188 79.0 276.031799 206.0 294.892792 91.0 303.134888 154.0 313.118195 176.0 321.187805 133.0 326.119202 154.0 327.133698 999.0 328.13681 384.0 343.130798 333.0 345.145294 397.0 346.133911 139.0 346.581085 76.0 386.179199 163.0 390.178497 151.0 409.0495 94.0 410.135406 76.0 425.167511 176.0 451.058594 76.0 451.145111 221.0 452.185211 124.0 462.105408 97.0 467.217987 76.0 485.181793 133.0 485.266296 103.0 489.1492 173.0 498.190094 166.0 509.068298 118.0 510.190308 227.0 528.195129 106.0 528.263184 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338712 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 323.1108 Da; putative annotation: N/A; putative formula: C16H22NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338712 SCANS=17173 58.355598 26.0 58.3596 18.0 59.014 23.0 60.636799 13.0 64.696098 13.0 73.0298 47.0 80.965202 20.0 87.008904 29.0 99.008698 20.0 99.045403 21.0 101.024597 13.0 103.228401 13.0 109.029297 14.0 111.009399 13.0 111.045303 14.0 126.905502 15.0 127.040298 14.0 129.019196 13.0 129.056198 13.0 137.060699 26.0 140.565796 15.0 151.076401 14.0 165.093399 14.0 175.075897 18.0 179.072296 13.0 202.0616 21.0 202.078705 999.0 203.082504 112.0 235.059998 14.0 237.075806 15.0 238.417999 14.0 329.175903 17.0 361.164307 21.0 373.163086 15.0 405.157898 16.0 405.1922 23.0 407.172211 14.0 417.155701 20.0 431.173706 17.0 449.183685 49.0 449.217896 49.0 481.171906 20.0 481.2099 59.0 481.247894 37.0 493.174988 52.0 493.207886 28.0 507.185608 23.0 525.158997 40.0 525.195129 306.0 525.231323 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338713 PEPMASS=395.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 234.1998 Da; putative annotation: N/A; putative formula: C16H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338713 SCANS=17174 52.187099 108.0 59.013199 455.0 61.421299 109.0 68.083099 100.0 70.133003 116.0 71.013397 593.0 73.028999 346.0 74.385498 115.0 75.007896 116.0 77.137199 139.0 84.208702 109.0 85.029099 162.0 95.049896 147.0 97.3535 127.0 101.024399 999.0 113.024803 447.0 115.358902 148.0 149.098907 147.0 159.030197 162.0 161.0457 636.0 199.955307 135.0 314.282013 149.0 375.240387 925.0 392.607391 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338714 PEPMASS=194.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of VANILLIC ACID (delta mass: 27.0212 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:24_0_M_Control_YMS_B12_Neg:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338714 SCANS=17175 80.012604 62.0 81.044197 375.0 82.028198 216.0 82.039497 142.0 83.023598 287.0 85.039299 62.0 90.033501 181.0 91.028603 999.0 94.028297 112.0 95.023499 86.0 96.007401 148.0 97.039398 135.0 98.023399 118.0 98.034103 55.0 105.044403 82.0 106.039803 69.0 107.023697 75.0 108.044197 206.0 109.039299 324.0 110.023399 115.0 110.0345 126.0 121.039299 277.0 122.022903 72.0 122.034599 79.0 123.018799 98.0 123.054901 600.0 124.039001 66.0 124.050201 190.0 125.034302 157.0 125.045097 53.0 127.050102 47.0 133.039093 49.0 134.034103 56.0 135.018906 49.0 137.034393 96.0 139.050003 47.0 140.024307 226.0 149.034607 105.0 150.000595 546.0 151.050201 81.0 151.061005 48.0 152.034103 314.0 152.045502 103.0 154.027405 183.0 164.045303 76.0 167.034393 486.0 176.045593 90.0 193.990997 160.0 194.045502 139.0 194.080795 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338715 PEPMASS=442.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 263.138 Da; putative annotation: N/A; putative formula: C12H25NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF41_NEG:scan:2627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338715 SCANS=17176 68.991501 108.0 71.0131 278.0 76.745697 109.0 84.2146 111.0 89.023697 925.0 101.023697 510.0 112.463402 116.0 113.002602 117.0 113.023399 461.0 119.033798 368.0 119.789902 117.0 131.0345 124.0 138.459305 118.0 139.025101 276.0 143.0336 234.0 158.117599 369.0 161.044601 171.0 179.054901 999.0 180.065201 426.0 182.030594 319.0 202.046997 295.0 216.4944 124.0 262.068604 218.0 337.360809 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338716 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 264.1263 Da; putative annotation: N/A; putative formula: C17H16N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338716 SCANS=17177 61.9869 177.0 71.008904 57.0 71.012604 999.0 72.991898 141.0 73.028198 231.0 78.957703 72.0 83.012398 94.0 85.028198 675.0 87.007599 170.0 89.023003 445.0 99.007301 91.0 100.903099 159.0 101.0233 873.0 103.919197 423.0 104.926903 389.0 109.028999 48.0 113.0233 478.0 115.919998 376.0 116.9272 69.0 119.033501 216.0 119.048698 48.0 125.023399 49.0 129.017899 168.0 131.070007 146.0 134.036102 158.0 145.028503 721.0 152.010101 251.0 152.082397 144.0 153.018097 56.0 153.090607 222.0 156.958099 211.0 161.044098 206.0 163.039093 363.0 165.040298 49.0 170.927597 50.0 172.924393 298.0 186.969803 397.0 187.096603 159.0 187.112106 71.0 193.0504 426.0 200.947693 87.0 203.106903 52.0 203.143097 69.0 205.123596 312.0 230.930206 220.0 248.956802 157.0 249.112198 59.0 255.233505 70.0 268.850708 67.0 305.010895 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338717 PEPMASS=320.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 159.0894 Da; putative annotation: N/A; putative formula: C7H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338717 SCANS=17178 52.890499 30.0 53.155499 34.0 59.010899 19.0 59.013599 999.0 61.9883 48.0 71.013802 166.0 73.029297 65.0 77.5644 23.0 85.029503 67.0 101.0243 94.0 113.024498 53.0 135.706894 29.0 159.029297 28.0 161.030197 38.0 161.045395 505.0 188.055405 46.0 217.372604 60.0 235.577194 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338718 PEPMASS=249.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-nitro-1H-indole-2-carboxylate (delta mass: 30.0188 Da; putative annotation: N/A; putative formula: H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-1:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338718 SCANS=17179 78.960403 33.0 79.711098 33.0 79.959602 369.0 80.968803 76.0 83.026901 33.0 83.164597 33.0 95.0224 33.0 106.9813 76.0 108.1511 33.0 111.055199 33.0 112.564301 33.0 112.903 33.0 113.8666 33.0 119.055099 33.0 119.987297 33.0 124.014702 33.0 128.031906 33.0 132.353394 33.0 134.527206 33.0 136.004807 33.0 136.444702 33.0 138.106995 33.0 141.065704 33.0 142.070206 33.0 150.035004 33.0 152.031799 33.0 164.044098 33.0 168.731094 33.0 191.051102 109.0 204.905396 33.0 217.022095 33.0 219.048203 999.0 219.326202 33.0 220.050095 109.0 220.389496 33.0 221.657196 33.0 222.195496 33.0 222.492294 33.0 222.814606 33.0 223.166702 33.0 224.129303 33.0 224.2435 33.0 224.725693 33.0 225.0009 33.0 225.308105 33.0 227.798294 33.0 230.857498 33.0 236.188004 33.0 242.9086 33.0 249.065796 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338719 PEPMASS=841.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 338.1215 Da; putative annotation: N/A; putative formula: C13H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338719 SCANS=17180 59.012901 348.0 71.012901 417.0 85.028603 163.0 89.0233 394.0 101.023399 368.0 113.023598 999.0 125.0243 149.0 155.890701 137.0 193.071899 202.0 303.142792 390.0 355.123505 353.0 517.179321 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338720 PEPMASS=337.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 144.0446 Da; putative annotation: N/A; putative formula: C5H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:3628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338720 SCANS=17181 59.012901 211.0 59.013401 218.0 59.013802 159.0 71.012398 338.0 71.013 634.0 71.013603 884.0 71.014198 728.0 71.014702 424.0 72.991302 304.0 72.991898 649.0 72.992401 999.0 72.992996 936.0 72.993599 579.0 72.994202 253.0 85.028503 232.0 85.029198 296.0 85.029999 266.0 85.030701 166.0 96.959801 223.0 96.960701 227.0 96.961601 157.0 111.0168 172.0 111.017998 456.0 111.019096 767.0 111.020203 873.0 111.021301 604.0 111.0224 318.0 113.022003 279.0 113.023102 581.0 113.0243 895.0 113.025398 861.0 113.026604 535.0 113.027702 229.0 114.026604 172.0 114.027702 196.0 114.0289 156.0 131.034302 156.0 131.035797 156.0 193.028702 182.0 193.031204 386.0 193.033798 604.0 193.036301 602.0 193.038895 385.0 193.041397 176.0 194.034698 310.0 194.037292 528.0 194.039902 609.0 194.042404 417.0 194.044998 211.0 326.326294 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338721 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 278.1518 Da; putative annotation: N/A; putative formula: C16H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338721 SCANS=17182 51.827801 140.0 58.382599 151.0 58.988701 147.0 59.012798 634.0 67.342499 141.0 70.364998 144.0 71.012802 283.0 75.216599 141.0 81.642601 139.0 84.7901 134.0 84.982498 132.0 89.0233 999.0 95.473 212.0 101.0233 332.0 111.2052 182.0 115.097603 137.0 119.034302 299.0 131.033905 169.0 142.464096 148.0 143.095596 181.0 173.152695 146.0 179.055603 203.0 262.358398 150.0 265.696808 155.0 283.917999 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338722 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 6.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S013:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338722 SCANS=17183 100.078499 31.0 101.0242 16.0 102.056099 240.0 113.025299 98.0 119.0401 17.0 124.0392 26.0 128.073898 35.0 142.053299 37.0 144.067902 395.0 145.051895 19.0 147.066696 56.0 154.062805 114.0 161.048599 39.0 168.037994 40.0 170.0439 40.0 172.0625 20.0 173.065598 183.0 177.073395 82.0 178.050507 41.0 192.981796 86.0 205.072601 385.0 226.073105 46.0 253.089798 147.0 256.099792 148.0 283.096985 78.0 297.066711 27.0 303.087494 40.0 307.043793 54.0 311.123108 999.0 312.105804 55.0 312.1203 165.0 313.058502 136.0 313.069794 27.0 313.1297 205.0 314.06839 27.0 314.114685 109.0 315.060699 27.0 316.062012 165.0 316.122314 82.0 317.134888 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338723 PEPMASS=395.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 214.0629 Da; putative annotation: N/A; putative formula: C13H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338723 SCANS=17184 54.296299 14.0 55.402199 17.0 56.854099 17.0 58.383099 17.0 67.671799 17.0 81.716103 15.0 86.511398 17.0 97.568901 16.0 102.947098 86.0 107.048897 98.0 109.028198 52.0 112.984299 23.0 122.027702 34.0 122.036003 455.0 125.023201 26.0 135.0439 366.0 137.059601 994.0 146.937393 229.0 151.038696 34.0 164.728897 19.0 166.054306 18.0 171.044403 39.0 172.050095 20.0 172.942001 19.0 174.954895 30.0 180.041504 94.0 181.049698 999.0 181.114197 22.0 185.060196 25.0 185.408203 19.0 190.927597 205.0 192.900696 17.0 193.891205 18.0 213.055206 291.0 214.063095 319.0 231.066101 44.0 244.077194 18.0 319.096802 52.0 321.075592 24.0 333.114197 23.0 351.124512 93.0 395.113495 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338724 PEPMASS=1219.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1070.5661 Da; putative annotation: N/A; putative formula: C52H74N14O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338724 SCANS=17185 51.826302 128.0 55.1884 162.0 57.191299 131.0 59.012199 999.0 71.012398 747.0 74.503799 149.0 76.298401 149.0 83.012703 171.0 85.028099 359.0 85.8088 170.0 87.007103 275.0 89.023102 269.0 95.012199 182.0 101.023102 639.0 112.9842 283.0 113.023102 612.0 115.038498 344.0 131.033493 572.0 143.033997 464.0 148.181198 162.0 163.060104 259.0 205.071503 675.0 247.910995 192.0 572.629395 186.0 712.297913 202.0 1037.491211 186.0 1145.629517 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338725 PEPMASS=588.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 409.3208 Da; putative annotation: N/A; putative formula: C25H39N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097072_n:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338725 SCANS=17186 58.891998 177.0 59.012299 733.0 62.1744 172.0 63.767502 140.0 65.0382 147.0 65.106598 159.0 67.549301 149.0 71.012199 749.0 78.068298 153.0 80.7127 158.0 89.022903 999.0 91.3638 151.0 101.023003 616.0 112.984001 400.0 119.033501 224.0 125.096397 185.0 147.850601 190.0 265.286194 194.0 300.833588 184.0 316.804688 180.0 331.258392 151.0 397.524292 170.0 408.315491 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338726 PEPMASS=575.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 394.0485 Da; putative annotation: N/A; putative formula: C25H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098413_n:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338726 SCANS=17187 59.012299 751.0 66.114403 287.0 66.334 257.0 69.033096 224.0 69.834503 254.0 71.012299 466.0 72.5662 226.0 72.6278 227.0 73.028 356.0 74.859497 218.0 87.043701 550.0 87.300697 293.0 89.022903 574.0 93.471802 239.0 99.0438 500.0 101.022903 733.0 101.059502 365.0 113.023499 287.0 125.022903 483.0 137.023499 593.0 137.673401 317.0 145.085297 464.0 151.038696 367.0 161.132401 491.0 163.060699 325.0 165.054596 693.0 174.955795 356.0 181.049698 925.0 195.067307 361.0 205.123398 367.0 219.134293 286.0 229.049805 306.0 271.025604 999.0 287.057098 450.0 394.066803 474.0 448.29361 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338727 PEPMASS=355.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 162.0447 Da; putative annotation: N/A; putative formula: C6H11O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-49_NEG:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338727 SCANS=17188 86.842201 27.0 100.885201 23.0 113.024803 142.0 113.8172 25.0 129.019104 39.0 130.100494 25.0 131.0354 169.0 143.695801 24.0 147.247498 27.0 157.014206 45.0 175.024994 999.0 178.973404 28.0 193.035202 115.0 235.045105 41.0 240.136795 25.0 265.054504 180.0 273.569489 23.0 295.065704 164.0 310.860199 24.0 311.654297 26.0 337.077789 147.0 337.114807 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338728 PEPMASS=827.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.438 Da; putative annotation: N/A; putative formula: C34H66O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338728 SCANS=17189 57.974098 60.0 58.019402 35.0 59.012402 71.0 60.688301 30.0 71.012398 385.0 73.028099 57.0 86.834 35.0 89.022903 311.0 92.659698 230.0 99.007401 59.0 101.023102 544.0 113.023399 300.0 119.033798 85.0 125.022598 54.0 127.369904 36.0 143.034393 65.0 159.0289 55.0 161.044601 394.0 171.453705 37.0 179.055801 45.0 224.591995 35.0 237.530197 35.0 289.419891 45.0 291.137085 43.0 329.280609 36.0 374.596985 38.0 397.674011 43.0 411.514587 37.0 450.110291 41.0 503.2276 40.0 619.423401 498.0 781.477417 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338729 PEPMASS=247.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338729 SCANS=17190 59.0131 11.0 79.956703 17.0 80.964203 30.0 111.019302 10.0 131.049393 11.0 133.064896 10.0 149.059906 23.0 159.044296 34.0 161.060104 20.0 163.039703 11.0 173.059906 10.0 175.039001 31.0 175.075806 35.0 177.054993 33.0 185.060394 889.0 185.098297 13.0 187.0401 11.0 188.046906 10.0 189.019104 13.0 191.070496 20.0 202.9841 88.0 203.0327 20.0 203.068893 102.0 203.107803 27.0 204.102295 30.0 205.049805 40.0 219.224106 19.0 229.050598 999.0 229.083298 13.0 229.0914 18.0 232.086304 47.0 246.976593 21.0 247.026901 68.0 247.061493 646.0 247.105194 76.0 247.136505 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338730 PEPMASS=923.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 154.008 Da; putative annotation: N/A; putative formula: C7H6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:14796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338730 SCANS=17191 55.661499 18.0 78.9589 746.0 96.969498 54.0 152.996307 999.0 171.007004 375.0 178.280594 19.0 279.234985 592.0 385.614807 20.0 415.229309 84.0 422.153015 21.0 433.241211 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338731 PEPMASS=535.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 354.0947 Da; putative annotation: N/A; putative formula: C16H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338731 SCANS=17192 55.018101 50.0 58.005402 76.0 59.013199 481.0 67.018303 65.0 69.033997 240.0 71.013397 822.0 72.992599 159.0 73.028999 209.0 78.918503 118.0 79.018501 55.0 81.034103 76.0 83.013603 87.0 85.029198 389.0 87.008598 89.0 89.024101 330.0 95.013802 286.0 97.029297 263.0 101.024399 508.0 103.0401 387.0 107.014 312.0 108.021698 156.0 109.029297 161.0 111.008904 168.0 113.024498 56.0 119.035004 217.0 123.008598 275.0 123.045303 69.0 125.024399 702.0 135.008804 999.0 136.016296 83.0 137.024597 52.0 145.050705 91.0 152.0112 131.0 159.0457 70.0 160.053207 74.0 163.061203 664.0 166.026993 67.0 167.034897 504.0 172.052902 66.0 173.060593 319.0 217.050201 124.0 231.065598 77.0 247.082794 127.0 281.079987 52.0 307.103912 502.0 355.120087 136.0 373.128906 971.0 443.119904 281.0 475.144897 101.0 535.183289 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338732 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 145.9226 Da; putative annotation: N/A; putative formula: C3H-1O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301321_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_1_Neg:scan:5306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338732 SCANS=17193 78.917603 11.0 79.9562 18.0 80.964104 19.0 96.959 28.0 143.900894 10.0 174.9543 10.0 183.0121 48.0 225.065201 14.0 325.184814 999.0 325.278687 11.0 471.287598 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338733 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 196.4926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:8350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338733 SCANS=17194 108.022697 11.0 111.048599 55.0 119.051598 68.0 121.030296 17.0 122.0382 46.0 124.023804 12.0 125.025597 23.0 126.044197 12.0 135.045197 162.0 136.050201 37.0 137.061798 400.0 147.059692 13.0 152.070999 178.0 155.008499 52.0 165.074005 81.0 178.087006 14.0 179.0354 76.0 179.046204 56.0 181.051697 599.0 182.028503 196.0 182.062302 84.0 191.002701 64.0 193.031494 43.0 218.997299 92.0 225.057297 125.0 232.030304 260.0 253.0457 99.0 258.992188 101.0 259.13031 50.0 261.006714 999.0 262.01181 85.0 263.003601 75.0 271.056793 162.0 271.076202 17.0 275.074585 26.0 311.999115 37.0 373.073608 80.0 416.118408 32.0 451.054413 155.0 453.10379 89.0 453.181885 89.0 454.090088 596.0 454.114807 66.0 455.074188 67.0 455.098297 133.0 456.15979 22.0 457.095703 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338734 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 346.949 Da; putative annotation: N/A; putative formula: C5HN9O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 50 eV:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338734 SCANS=17195 71.011803 27.0 75.007896 26.0 79.956902 36.0 81.0336 26.0 85.028999 65.0 87.008102 30.0 96.838402 30.0 101.023697 18.0 110.036697 30.0 122.0606 28.0 123.043404 213.0 124.005997 54.0 124.047501 40.0 125.869598 27.0 133.064896 215.0 134.067505 18.0 134.081497 21.0 135.043396 88.0 136.037292 40.0 137.022797 148.0 138.028305 28.0 151.076401 29.0 152.070602 30.0 159.047302 25.0 160.841705 38.0 161.020294 23.0 162.837997 41.0 166.865402 41.0 166.910004 31.0 167.056 24.0 168.861496 43.0 171.060196 28.0 174.068695 37.0 174.182404 19.0 177.054596 57.0 178.053299 999.0 179.055099 39.0 180.028702 425.0 181.016098 26.0 184.875504 30.0 186.874405 22.0 188.9319 20.0 195.050995 303.0 197.071304 26.0 211.983002 25.0 215.045303 34.0 234.966705 85.0 280.004089 22.0 448.256897 43.0 506.414612 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338735 PEPMASS=299.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338735 SCANS=17196 59.012501 163.0 71.012299 59.0 72.991699 19.0 75.128403 15.0 84.838997 15.0 85.681999 17.0 87.007202 15.0 87.043701 22.0 89.022797 44.0 97.027802 19.0 101.022903 68.0 101.172302 14.0 105.018204 22.0 109.028397 21.0 121.028297 36.0 123.007698 23.0 123.080902 15.0 125.059303 24.0 125.994698 18.0 137.023499 110.0 137.994797 23.0 138.030899 65.0 139.002304 35.0 139.039307 28.0 153.055298 136.0 166.998001 37.0 175.301407 19.0 180.042404 48.0 180.915497 14.0 181.013306 244.0 181.049606 19.0 182.021301 333.0 183.029007 100.0 187.133194 26.0 195.029205 27.0 195.065201 29.0 196.037292 214.0 197.044998 664.0 211.060593 70.0 224.032501 250.0 225.040207 123.0 231.123596 131.0 235.060699 17.0 239.056198 999.0 251.005295 15.0 255.0513 54.0 284.054688 181.0 299.077789 703.0 299.1091 30.0 299.149597 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338736 PEPMASS=215.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:3641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338736 SCANS=17197 51.887001 121.0 55.0798 125.0 59.0131 465.0 63.0103 142.0 74.394203 135.0 77.502197 156.0 83.049896 156.0 83.911598 121.0 84.045197 262.0 85.472702 179.0 90.156502 135.0 93.034401 999.0 100.0606 155.0 111.019997 153.0 111.045197 437.0 114.427002 170.0 137.024307 476.0 139.335693 172.0 150.831604 167.0 155.034897 268.0 166.066101 165.0 173.045105 162.0 189.981094 161.0 202.895203 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338737 PEPMASS=395.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 217.0146 Da; putative annotation: N/A; putative formula: C8H12NPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338737 SCANS=17198 134.061401 195.0 178.051193 999.0 179.055099 26.0 234.009094 30.0 243.009201 10.0 351.067413 20.0 395.056488 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338738 PEPMASS=654.571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 104.0505 Da; putative annotation: N/A; putative formula: C3H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_02_NEG_MIX_Lip_01:scan:3815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338738 SCANS=17199 102.956596 91.0 103.041702 181.0 237.217606 273.0 237.233795 82.0 251.235794 170.0 251.253906 57.0 268.263092 305.0 269.245514 132.0 294.28479 999.0 310.268402 360.0 518.494995 102.0 520.509705 303.0 520.525574 80.0 550.518005 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338739 PEPMASS=786.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 57.9546 Da; putative annotation: N/A; putative formula: CO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_31_NEG_fotoquimica_escuro_controle3_0min:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338739 SCANS=17200 140.015305 10.0 196.042603 14.0 280.358887 14.0 280.378815 16.0 281.250305 999.0 339.212708 31.0 403.272888 10.0 446.306793 134.0 464.31311 165.0 708.500916 27.0 728.562378 292.0 786.476501 13.0 786.515625 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338740 PEPMASS=316.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B6:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338740 SCANS=17201 78.959 545.0 96.969597 999.0 124.007401 34.0 138.980499 52.0 154.928101 12.0 160.962402 90.0 190.973099 16.0 199.001495 17.0 220.982101 11.0 259.022095 204.0 316.980713 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338741 PEPMASS=561.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 220.0574 Da; putative annotation: N/A; putative formula: C12H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:5701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338741 SCANS=17202 59.011002 109.0 61.7994 47.0 61.984001 55.0 64.864799 47.0 71.010803 55.0 73.028801 55.0 89.025002 55.0 101.0187 273.0 103.969498 47.0 113.021698 109.0 115.0326 55.0 119.031097 109.0 121.009499 47.0 123.001198 47.0 141.012604 55.0 143.035904 109.0 145.088806 47.0 149.039307 47.0 157.014999 47.0 161.036301 999.0 161.753998 47.0 165.173401 47.0 172.951904 47.0 173.086899 47.0 179.052307 427.0 185.053802 47.0 199.065002 47.0 221.066605 219.0 248.961594 109.0 263.080109 164.0 281.078308 219.0 314.963196 55.0 323.096313 109.0 337.898804 109.0 340.038605 55.0 341.109802 273.0 392.933899 55.0 401.017792 47.0 434.824188 55.0 471.9534 55.0 479.066406 55.0 483.147797 55.0 489.355194 47.0 498.240112 47.0 499.081207 47.0 499.288391 47.0 536.231079 47.0 540.908081 47.0 560.887207 55.0 561.236694 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338742 PEPMASS=551.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 372.1215 Da; putative annotation: N/A; putative formula: C12H26N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H6:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338742 SCANS=17203 59.013302 999.0 60.595402 220.0 62.112701 275.0 69.651497 207.0 71.013496 579.0 75.326401 226.0 89.024399 884.0 91.7565 227.0 101.024597 610.0 119.035004 438.0 124.365997 264.0 184.152802 244.0 195.371201 236.0 245.148804 236.0 325.074005 323.0 325.109802 604.0 341.066406 347.0 356.089813 423.0 371.115692 949.0 443.552612 277.0 475.426392 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338743 PEPMASS=917.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oleuropein (delta mass: 378.1317 Da; putative annotation: N/A; putative formula: C14H19N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338743 SCANS=17204 67.0177 63.0 68.996902 131.0 69.033096 157.0 69.478203 24.0 71.012604 180.0 71.692398 25.0 76.219498 25.0 85.027901 53.0 89.023201 191.0 95.012299 46.0 95.049004 999.0 101.023201 468.0 105.173203 27.0 111.007599 656.0 113.0233 178.0 119.033798 80.0 121.028397 219.0 123.0438 50.0 127.038902 212.0 127.6119 30.0 139.002594 417.0 139.039001 581.0 140.848007 26.0 143.034195 37.0 147.044601 118.0 149.023499 619.0 153.054306 54.0 165.054794 62.0 171.0289 50.0 174.940002 31.0 179.055801 39.0 179.070801 31.0 180.975906 27.0 191.034607 103.0 195.067505 38.0 197.082794 27.0 209.045303 45.0 223.060806 91.0 238.124695 30.0 259.140015 26.0 275.056702 335.0 275.092804 729.0 307.082611 763.0 327.089111 101.0 333.226715 30.0 345.099701 42.0 377.124695 456.0 403.125793 54.0 539.177917 845.0 692.835876 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338744 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 120.0567 Da; putative annotation: N/A; putative formula: C2H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338744 SCANS=17205 59.0182 651.0 71.014503 476.0 83.053299 386.0 89.0243 999.0 89.0336 266.0 101.022301 568.0 119.056099 462.0 131.037003 808.0 161.045593 179.0 221.067795 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338745 PEPMASS=424.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 275.9714 Da; putative annotation: N/A; putative formula: C9H4N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:4104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338745 SCANS=17206 50.312 14.0 57.975101 479.0 58.337399 14.0 66.790001 19.0 83.892303 14.0 85.584297 15.0 108.594803 12.0 109.941704 35.0 114.841797 17.0 115.030296 24.0 115.911003 60.0 116.918701 44.0 117.0457 865.0 121.879898 83.0 121.915398 53.0 122.887703 66.0 127.940102 15.0 131.905594 131.0 132.903503 16.0 141.913696 26.0 142.040894 695.0 148.009995 138.0 148.983795 16.0 149.017807 999.0 158.035904 490.0 158.043198 19.0 159.039093 43.0 174.013 194.0 197.919205 16.0 206.953003 290.0 222.947906 45.0 224.860596 18.0 231.948395 110.0 237.917496 43.0 237.935196 65.0 238.925293 656.0 238.940994 30.0 247.943298 128.0 263.92041 155.0 318.390808 15.0 353.634094 14.0 354.277893 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338746 PEPMASS=422.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 244.0702 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF17_NEG:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338746 SCANS=17207 58.694901 16.0 60.545601 12.0 65.925598 13.0 71.532799 14.0 86.0606 17.0 86.841698 12.0 113.011597 13.0 120.341797 14.0 133.849106 13.0 134.060394 226.0 134.244797 13.0 170.921494 17.0 177.021698 57.0 178.025208 34.0 178.049896 999.0 181.463699 15.0 222.758804 17.0 230.094604 13.0 292.480988 16.0 353.92099 15.0 379.991211 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338747 PEPMASS=402.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 241.0882 Da; putative annotation: N/A; putative formula: C12H12N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF72_NEG:scan:4153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338747 SCANS=17208 51.243801 36.0 54.925499 42.0 55.3587 33.0 61.987801 191.0 64.755501 37.0 71.013298 480.0 71.450401 33.0 72.016403 115.0 73.0289 613.0 74.032303 169.0 81.033798 80.0 83.0131 192.0 84.016502 82.0 85.028801 47.0 87.007896 80.0 89.023804 502.0 89.315903 36.0 90.026901 153.0 95.013 43.0 97.0289 673.0 98.032204 318.0 101.023697 999.0 102.023903 34.0 102.0271 396.0 113.023598 318.0 114.027 189.0 115.039101 104.0 116.042397 75.0 119.033997 103.0 119.969597 42.0 125.023499 71.0 126.0271 39.0 127.264297 35.0 128.675507 34.0 130.798401 38.0 131.033798 67.0 143.033997 212.0 144.037094 137.0 161.037399 72.0 161.044601 896.0 162.048004 696.0 173.471893 51.0 179.055206 454.0 180.058395 296.0 222.068802 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338748 PEPMASS=408.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-Anisic acid (delta mass: 257.0899 Da; putative annotation: N/A; putative formula: C11H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338748 SCANS=17209 71.0121 13.0 81.069199 12.0 86.023102 186.0 87.007103 18.0 93.032997 333.0 95.0485 16.0 98.023201 21.0 100.038803 23.0 104.033798 18.0 107.048698 142.0 108.020103 127.0 112.002502 999.0 113.010399 13.0 114.018204 162.0 121.028099 130.0 123.043701 312.0 126.017998 22.0 128.033905 13.0 130.0858 12.0 132.020294 28.0 133.028107 259.0 134.059601 17.0 135.043793 18.0 137.023102 60.0 149.023193 234.0 151.038803 878.0 162.055099 15.0 163.038803 18.0 174.055298 11.0 176.070801 70.0 177.018097 25.0 177.054596 52.0 179.033798 17.0 202.050003 28.0 205.076096 46.0 217.075897 19.0 219.052902 43.0 220.061096 547.0 233.071594 175.0 238.071701 16.0 244.155701 27.0 258.067108 19.0 264.051392 14.0 272.08371 11.0 290.093994 17.0 320.104706 27.0 346.120514 45.0 364.091492 33.0 364.132507 37.0 408.125488 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338749 PEPMASS=178.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 41.0357 Da; putative annotation: N/A; putative formula: CH3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:8052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338749 SCANS=17210 61.9856 110.0 65.014397 281.0 65.998199 255.0 66.035797 113.0 67.030502 29.0 77.020699 92.0 77.967201 92.0 79.956902 125.0 80.963799 157.0 81.046501 126.0 82.028801 95.0 91.029503 999.0 92.020699 33.0 97.037102 103.0 110.0159 366.0 119.025803 228.0 120.029602 38.0 123.019897 116.0 134.033997 40.0 135.0298 324.0 137.029907 225.0 139.933197 289.0 157.938904 263.0 159.951508 397.0 178.014404 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338750 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Benzenetriol (delta mass: 44.0614 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338750 SCANS=17211 67.017601 10.0 69.033302 89.0 79.017601 20.0 81.033203 34.0 95.012398 12.0 97.028297 64.0 124.015198 30.0 125.023003 999.0 126.026299 21.0 169.013107 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338751 PEPMASS=379.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 200.1164 Da; putative annotation: Ser-Ile; putative formula: C9H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338751 SCANS=17212 74.024803 82.0 79.957497 18.0 86.024902 10.0 104.0354 170.0 130.087402 56.0 140.108398 23.0 141.103195 13.0 143.119095 18.0 155.119003 116.0 158.118607 14.0 165.103897 12.0 167.119202 23.0 172.098007 54.0 173.093399 72.0 173.129395 28.0 184.098099 21.0 185.093307 15.0 187.108994 749.0 195.052002 21.0 197.093002 10.0 199.108795 21.0 202.108597 36.0 210.730804 37.0 215.103699 13.0 217.119507 999.0 227.104202 15.0 229.119095 35.0 241.119202 18.0 245.114304 40.0 259.130096 328.0 271.13031 32.0 289.140686 909.0 301.140106 26.0 319.151215 32.0 379.083496 47.0 379.172394 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338752 PEPMASS=1235.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Geraniin (delta mass: 283.9972 Da; putative annotation: Ellagic Acid; putative formula: C14H4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:7517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338752 SCANS=17213 53.880501 24.0 53.975899 23.0 57.6707 26.0 58.637501 25.0 60.685101 27.0 62.9538 31.0 63.210499 30.0 64.765404 27.0 75.328003 25.0 82.741096 27.0 87.530098 37.0 93.003197 31.0 102.7547 29.0 103.848 29.0 104.997597 28.0 123.008598 68.0 142.380402 31.0 151.003403 39.0 160.693802 28.0 161.297195 29.0 163.193405 28.0 165.3013 34.0 166.533798 31.0 166.998505 52.0 218.783203 35.0 224.069397 32.0 226.998398 43.0 229.013794 50.0 231.029907 38.0 247.024704 73.0 257.01001 33.0 258.451904 37.0 270.988586 137.0 273.004211 58.0 275.019714 157.0 283.494812 36.0 285.003815 78.0 293.975403 33.0 298.983002 999.0 299.990295 294.0 300.998505 784.0 302.002289 87.0 338.444305 34.0 344.659912 33.0 450.992706 59.0 618.25647 42.0 722.253418 43.0 946.6073 39.0 1055.828735 36.0 1225.917847 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338753 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: ""2,4,6-Trihydroxyacetophenone""; putative formula: C8H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:5985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338753 SCANS=17214 56.890999 64.0 59.013199 347.0 59.6745 66.0 71.013397 323.0 74.737801 78.0 76.825401 66.0 77.920097 76.0 78.066597 72.0 81.733498 79.0 82.066803 71.0 89.024101 353.0 100.508904 78.0 101.0243 244.0 113.024597 163.0 113.660599 87.0 116.507202 71.0 119.035103 95.0 123.045303 376.0 126.527603 84.0 126.937103 67.0 126.9608 74.0 130.005203 70.0 133.014206 75.0 135.029999 999.0 167.034897 894.0 168.037994 171.0 169.014099 124.0 179.035294 115.0 181.050293 80.0 184.092194 72.0 209.045502 239.0 209.134094 71.0 210.048096 81.0 232.695099 77.0 329.089508 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338754 PEPMASS=619.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 458.1942 Da; putative annotation: Platyphylloside; putative formula: C25H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E8:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338754 SCANS=17215 52.776699 215.0 57.033901 483.0 59.0131 298.0 67.266502 238.0 68.728699 245.0 71.013603 364.0 73.029198 243.0 85.029198 333.0 85.163803 352.0 89.0243 637.0 99.045502 320.0 101.024498 999.0 107.6035 285.0 113.024597 480.0 119.400497 355.0 141.054901 273.0 161.045898 632.0 189.092697 770.0 295.134186 878.0 362.549896 321.0 435.860992 302.0 618.912903 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338755 PEPMASS=883.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 704.3634 Da; putative annotation: Arvenin II; putative formula: C38H56O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338755 SCANS=17216 71.012497 277.0 72.991997 32.0 73.028397 28.0 73.516403 31.0 79.107597 29.0 85.028297 38.0 85.931 28.0 87.007301 88.0 89.023003 328.0 101.0233 337.0 113.023201 265.0 119.033699 126.0 125.023399 134.0 131.0336 64.0 143.033707 135.0 160.472397 29.0 161.044006 171.0 179.055603 249.0 221.067093 109.0 235.082108 76.0 253.093597 54.0 263.076202 32.0 277.217499 263.0 323.026886 31.0 379.124207 102.0 383.120209 71.0 397.13559 159.0 415.145905 65.0 540.099976 31.0 559.189697 863.0 577.199585 193.0 609.689026 30.0 803.988525 27.0 837.413818 999.0 859.869385 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338756 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 288.0615 Da; putative annotation: N/A; putative formula: C11H18N2OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:2406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338756 SCANS=17217 50.2104 21.0 58.452599 23.0 59.403599 24.0 71.013702 47.0 73.029198 57.0 89.018799 32.0 89.024399 999.0 92.062599 28.0 97.029404 82.0 101.024399 236.0 113.024399 105.0 119.035202 43.0 131.035202 73.0 137.267105 30.0 143.035202 93.0 147.968903 28.0 161.045502 631.0 165.919205 27.0 179.056 32.0 186.470093 26.0 189.286301 26.0 191.057007 82.0 197.968994 28.0 207.579803 28.0 214.485001 31.0 251.078094 105.0 279.523712 30.0 293.089111 87.0 335.099792 111.0 358.710693 28.0 449.10611 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338757 PEPMASS=386.902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 207.8464 Da; putative annotation: N/A; putative formula: H2OP2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338757 SCANS=17218 51.664101 33.0 57.907398 32.0 59.0135 150.0 59.828098 33.0 63.782501 34.0 71.013702 265.0 73.029404 207.0 79.560303 40.0 83.013603 67.0 84.214302 47.0 87.008003 46.0 89.019096 68.0 89.0243 435.0 97.029404 304.0 101.0243 805.0 113.0242 126.0 115.039902 85.0 115.4785 44.0 117.548103 38.0 119.034599 136.0 125.024002 55.0 135.5159 41.0 143.034805 305.0 161.045395 999.0 179.056 556.0 179.069702 54.0 216.234802 43.0 221.065002 47.0 371.107788 41.0 386.064697 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338758 PEPMASS=294.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 124.0875 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A_Neg_MS2_rep1:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338758 SCANS=17219 52.273998 71.0 54.813301 51.0 58.3009 70.0 64.974403 56.0 67.748497 71.0 76.1493 54.0 79.072899 53.0 79.6875 51.0 81.2164 53.0 81.244499 59.0 82.1576 55.0 112.019897 97.0 126.035698 964.0 127.068802 55.0 128.876801 67.0 130.319702 57.0 160.182495 68.0 170.025803 213.0 173.571701 68.0 221.546997 288.0 221.560593 133.0 248.4198 58.0 250.125595 96.0 268.3237 66.0 287.457886 62.0 294.115509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338759 PEPMASS=912.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IpA - 30.0 eV (delta mass: 724.527 Da; putative annotation: N/A; putative formula: C42H64N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_44:scan:26793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338759 SCANS=17220 188.0625 989.0 189.000702 103.0 302.932312 103.0 866.575378 525.0 866.589417 556.0 866.594116 237.0 866.598816 999.0 867.614075 350.0 868.59259 855.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338760 PEPMASS=207.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338760 SCANS=17221 69.032997 11.0 79.955902 29.0 91.017403 12.0 91.0541 17.0 93.033302 36.0 107.012299 34.0 107.048798 68.0 109.028099 11.0 117.032898 28.0 119.048798 93.0 121.027901 67.0 123.043701 15.0 133.027893 24.0 134.0354 38.0 135.006897 15.0 135.043701 298.0 135.079803 13.0 145.028 60.0 149.022995 25.0 151.038803 13.0 161.023102 89.0 162.031006 64.0 163.002502 29.0 163.038803 999.0 163.053207 16.0 163.075302 26.0 164.042801 11.0 177.018402 32.0 179.0336 10.0 192.004593 11.0 192.041595 28.0 207.029099 170.0 207.065201 56.0 207.102203 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338761 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 84.0571 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338761 SCANS=17222 55.987 95.0 59.0126 225.0 64.161301 97.0 71.012398 228.0 71.049103 161.0 71.737602 191.0 72.9916 116.0 83.049202 259.0 85.028503 123.0 89.022903 139.0 90.487602 103.0 103.483704 103.0 105.819901 104.0 107.476501 98.0 108.3974 104.0 204.843002 104.0 233.066498 183.0 233.102493 999.0 233.154007 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338762 PEPMASS=564.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C11:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338762 SCANS=17223 54.0989 41.0 55.018398 43.0 59.0131 734.0 59.015701 60.0 64.834602 43.0 71.0131 426.0 73.029198 148.0 83.013702 67.0 85.029404 179.0 89.024101 528.0 93.244598 68.0 101.024101 515.0 113.024101 276.0 119.035301 151.0 119.511803 48.0 120.233902 48.0 135.533905 66.0 170.922699 52.0 181.051804 60.0 205.934601 52.0 217.507202 52.0 250.654694 65.0 341.141602 62.0 344.128815 159.0 359.150513 999.0 392.787201 65.0 402.133301 123.0 521.203125 977.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338763 PEPMASS=641.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 300.0866 Da; putative annotation: N/A; putative formula: C15H16N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338763 SCANS=17224 54.719799 292.0 57.6931 266.0 59.012901 648.0 66.203102 311.0 70.520203 272.0 71.012703 765.0 73.028099 296.0 89.023499 700.0 95.531799 360.0 101.023499 553.0 101.715698 422.0 113.023003 711.0 126.152603 312.0 128.034195 999.0 131.034393 393.0 141.354095 306.0 161.044998 655.0 189.876694 347.0 220.818695 844.0 221.066605 606.0 245.065796 481.0 257.075104 309.0 263.077606 444.0 271.080414 368.0 289.530914 319.0 306.197388 318.0 323.099609 669.0 433.13559 491.0 491.469208 318.0 506.572815 350.0 535.383972 288.0 614.764404 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338764 PEPMASS=274.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Arg (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:8757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338764 SCANS=17225 58.040298 59.0 58.040501 118.0 58.040699 104.0 58.040901 60.0 73.039703 129.0 73.039902 371.0 73.040199 639.0 73.040497 839.0 73.040802 662.0 73.0411 388.0 73.041397 126.0 131.080093 91.0 131.080795 301.0 131.081497 629.0 131.082199 980.0 131.082901 999.0 131.083694 647.0 131.084396 310.0 131.085098 77.0 144.112396 143.0 144.113205 268.0 144.113998 387.0 144.114807 346.0 144.115707 212.0 144.116501 89.0 145.096695 115.0 145.097504 190.0 145.098404 211.0 145.099197 145.0 145.100006 75.0 173.1017 70.0 173.102707 155.0 173.103806 245.0 173.104904 256.0 173.106003 167.0 173.107101 81.0 177.902405 54.0 177.903503 61.0 188.100998 96.0 188.102203 219.0 188.1035 351.0 188.104706 381.0 188.105896 256.0 188.107101 130.0 230.121597 86.0 230.123306 205.0 230.124893 332.0 230.126602 374.0 230.128204 257.0 230.129898 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338765 PEPMASS=475.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.2835 Da; putative annotation: N/A; putative formula: C20H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338765 SCANS=17226 50.802299 123.0 51.7477 110.0 52.881599 127.0 59.013302 732.0 59.015701 115.0 71.013298 563.0 73.028801 227.0 85.029099 394.0 91.918404 309.0 93.059898 148.0 95.013603 157.0 101.0243 999.0 113.024498 956.0 132.881805 156.0 138.017197 179.0 161.045898 993.0 161.057602 211.0 175.734894 146.0 183.880295 205.0 204.430801 158.0 475.340302 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338766 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338766 SCANS=17227 57.034698 624.0 59.013699 980.0 67.921402 390.0 68.520599 342.0 71.014099 394.0 72.992699 978.0 74.0261 442.0 85.029099 511.0 87.008499 674.0 95.050201 472.0 101.025597 406.0 109.0289 346.0 109.065102 379.0 111.044701 475.0 123.044403 649.0 135.081894 968.0 137.061203 649.0 137.0979 550.0 163.076294 999.0 163.111404 355.0 207.107193 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338767 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 72.0729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338767 SCANS=17228 53.0495 248.0 59.013 628.0 59.116299 281.0 71.0131 676.0 78.123199 291.0 81.860703 304.0 88.589104 294.0 89.023903 975.0 91.912697 669.0 91.915199 415.0 101.024002 397.0 106.069397 285.0 113.0243 493.0 119.034698 356.0 125.0243 417.0 135.117706 529.0 137.060501 311.0 156.042099 303.0 161.024506 549.0 163.003601 999.0 169.013794 325.0 179.1073 889.0 202.623001 374.0 238.537903 371.0 275.739685 319.0 315.050812 933.0 343.118408 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338768 PEPMASS=429.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338768 SCANS=17229 57.0336 212.0 59.012798 650.0 69.0336 225.0 71.012901 490.0 72.992104 999.0 73.028503 928.0 75.007797 494.0 83.012802 243.0 85.028603 395.0 87.007896 603.0 87.044197 251.0 95.049301 311.0 97.028603 460.0 99.007698 332.0 99.044197 293.0 101.023598 252.0 109.028503 284.0 109.0653 218.0 111.007599 193.0 111.044403 337.0 113.023399 359.0 113.059799 256.0 115.039299 232.0 121.064903 256.0 123.044098 352.0 125.023697 238.0 125.059799 260.0 127.0392 255.0 135.080994 224.0 137.060394 319.0 139.039398 272.0 149.060501 261.0 151.039307 207.0 151.075806 216.0 153.054596 192.0 161.059906 222.0 163.075699 290.0 165.054901 269.0 167.070496 216.0 169.049896 185.0 175.0755 201.0 177.091003 262.0 179.070999 226.0 191.071198 183.0 205.087097 193.0 205.122696 182.0 207.102203 180.0 220.472107 425.0 429.131287 373.0 429.182007 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338769 PEPMASS=1366.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 919.1784 Da; putative annotation: N/A; putative formula: C38H41N13O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:9446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338769 SCANS=17230 50.004799 50.0 54.2118 50.0 74.552101 60.0 74.866798 60.0 82.228996 64.0 83.376602 61.0 99.073997 63.0 100.716003 68.0 128.014008 75.0 150.564102 68.0 151.003494 87.0 151.598694 71.0 178.997894 98.0 271.025085 82.0 300.027496 960.0 301.035004 999.0 302.038391 140.0 323.016998 140.0 395.332703 68.0 447.092987 965.0 448.097107 145.0 656.597229 76.0 775.657593 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338770 PEPMASS=1187.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 846.2464 Da; putative annotation: N/A; putative formula: C54H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338770 SCANS=17231 50.771 13.0 59.014198 36.0 59.930801 10.0 61.457901 11.0 71.014099 202.0 85.0298 102.0 87.0093 30.0 89.024696 164.0 89.828796 10.0 95.014198 82.0 96.960602 41.0 101.024803 51.0 104.487 12.0 113.024902 999.0 119.035202 63.0 120.3638 10.0 125.025002 18.0 131.036301 29.0 134.437393 11.0 143.035599 82.0 161.046204 596.0 179.056793 219.0 207.330597 11.0 245.208893 11.0 341.109192 225.0 427.198792 11.0 503.162292 160.0 665.21582 123.0 827.2677 33.0 833.375122 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338771 PEPMASS=1149.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 988.3179 Da; putative annotation: N/A; putative formula: C56H52N4O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338771 SCANS=17232 59.014198 228.0 71.014397 479.0 73.0299 419.0 85.0299 464.0 87.009399 367.0 89.024696 325.0 97.0298 366.0 100.001801 170.0 100.040901 204.0 101.0252 655.0 111.045303 203.0 113.024902 999.0 126.056099 213.0 130.750107 181.0 138.0345 176.0 142.051804 179.0 142.725998 180.0 154.051407 291.0 161.046494 695.0 166.364899 167.0 287.058502 222.0 288.749786 194.0 341.112915 218.0 383.114594 186.0 422.784302 174.0 749.234375 218.0 869.285278 242.0 1052.758789 197.0 1086.80127 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338772 PEPMASS=465.674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 280.6137 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338772 SCANS=17233 128.038895 219.0 166.0625 249.0 167.046707 999.0 184.071396 655.0 202.082703 275.0 282.111786 811.0 299.105499 835.0 465.681305 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338773 PEPMASS=419.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 226.1387 Da; putative annotation: N/A; putative formula: C13H22OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:5542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338773 SCANS=17234 59.012501 230.0 71.012199 64.0 72.991501 132.0 73.028099 42.0 74.0233 48.0 78.806396 29.0 78.957397 44.0 85.027702 37.0 89.022697 96.0 93.603203 37.0 101.022301 40.0 101.838203 35.0 103.002403 42.0 113.022499 190.0 113.904404 43.0 121.987 33.0 125.095299 269.0 129.203293 37.0 131.032303 54.0 145.095993 245.0 157.011902 47.0 169.085205 999.0 193.033707 468.0 194.936707 42.0 224.532104 33.0 238.109802 39.0 255.080002 41.0 276.88681 38.0 276.941406 77.0 301.593414 32.0 305.687592 35.0 337.172913 780.0 338.176514 45.0 341.27951 33.0 419.168396 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338774 PEPMASS=207.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.4482 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338774 SCANS=17235 79.9561 51.0 92.025299 10.0 93.033302 70.0 121.028297 30.0 136.075699 53.0 162.055099 47.0 164.070801 999.0 192.496307 14.0 199.504105 10.0 200.007401 19.0 207.964798 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338775 PEPMASS=515.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 334.0898 Da; putative annotation: N/A; putative formula: C13H18O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338775 SCANS=17236 59.013599 153.0 63.1609 17.0 71.013702 133.0 73.029404 103.0 81.0345 22.0 83.013802 33.0 85.029404 30.0 85.141602 21.0 89.024399 215.0 96.933601 22.0 97.029404 174.0 101.024399 428.0 103.040199 29.0 115.040001 60.0 119.034599 138.0 121.867104 23.0 125.0243 36.0 143.034897 95.0 145.050507 61.0 161.045502 123.0 163.061096 212.0 168.498703 22.0 205.071701 999.0 222.503601 23.0 247.083099 154.0 325.116791 49.0 367.125214 150.0 409.132507 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338776 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: C7H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_73_Top10_NEG:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338776 SCANS=17237 57.0336 134.0 57.0341 188.0 57.0345 160.0 59.013 154.0 59.013401 202.0 59.013901 156.0 71.012497 316.0 71.0131 543.0 71.013702 712.0 71.014198 556.0 71.014801 323.0 72.992203 136.0 72.992798 197.0 72.993401 175.0 75.007797 131.0 75.0084 203.0 75.009003 197.0 75.009598 124.0 85.028 328.0 85.028702 606.0 85.029503 857.0 85.030197 741.0 85.030998 448.0 85.0317 175.0 87.007896 247.0 87.008698 377.0 87.009399 363.0 87.010201 228.0 99.0084 182.0 99.0093 195.0 99.010201 129.0 113.022102 379.0 113.023201 703.0 113.024399 999.0 113.025497 868.0 113.026604 528.0 113.027802 213.0 143.032806 197.0 143.034393 305.0 143.035995 300.0 143.037598 192.0 175.024902 156.0 175.0271 126.0 289.049408 130.0 289.053986 214.0 289.058685 245.0 289.063385 170.0 319.062286 128.0 319.067688 179.0 319.07309 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338777 PEPMASS=789.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 610.3738 Da; putative annotation: N/A; putative formula: C35H54N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338777 SCANS=17238 56.622398 63.0 59.013 252.0 65.832397 60.0 70.604698 53.0 71.013 161.0 73.028603 98.0 83.584602 60.0 85.028503 141.0 87.007896 60.0 89.023598 92.0 99.008003 292.0 101.023598 409.0 103.039299 72.0 109.788696 76.0 113.023903 163.0 115.0756 999.0 119.034401 90.0 119.737503 56.0 127.0392 67.0 143.034607 79.0 161.045105 209.0 163.061401 77.0 166.175201 60.0 183.360397 58.0 205.816895 62.0 219.009598 125.0 246.75 61.0 303.512299 87.0 318.924805 78.0 340.028503 60.0 347.954712 65.0 369.627502 60.0 473.809601 66.0 656.562805 59.0 659.580994 70.0 743.421326 66.0 789.3927 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338778 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 219.1622 Da; putative annotation: N/A; putative formula: C14H21NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A3:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338778 SCANS=17239 52.639099 103.0 59.013199 505.0 66.563004 107.0 71.013397 999.0 73.0289 373.0 78.729202 109.0 85.029404 584.0 89.024002 313.0 91.0756 115.0 91.918602 221.0 99.008499 273.0 101.024498 837.0 113.024498 513.0 160.792801 121.0 161.046097 495.0 209.153503 190.0 275.880707 120.0 307.755096 115.0 341.195404 165.0 371.207611 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338779 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Nitrophenyl)-1H-indole (delta mass: 208.0683 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338779 SCANS=17240 133.301605 19.0 134.675003 19.0 148.745499 53.0 148.7565 43.0 150.106003 24.0 173.532196 147.0 173.551804 171.0 175.179504 29.0 184.659195 28.0 207.049606 44.0 237.076294 999.0 238.077805 35.0 399.129913 501.0 400.133087 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338780 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 78.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S084:scan:5257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338780 SCANS=17241 111.0205 129.0 123.0093 169.0 124.006699 34.0 138.036102 144.0 153.030106 56.0 162.015106 156.0 166.996201 79.0 181.029694 244.0 182.022598 289.0 188.088699 42.0 189.036407 84.0 189.048996 126.0 191.081497 85.0 197.047302 643.0 243.060394 855.0 244.066696 96.0 251.093399 97.0 268.998291 999.0 269.094086 151.0 270.002197 101.0 270.079987 50.0 270.096313 151.0 271.115387 202.0 275.045807 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338781 PEPMASS=380.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 187.6785 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A5M_Neg_MS2_rep3:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338781 SCANS=17242 59.013199 429.0 69.034302 138.0 69.236 155.0 69.237999 160.0 71.013397 246.0 72.992599 212.0 73.028999 86.0 75.008301 77.0 78.918602 58.0 78.958801 101.0 83.013702 204.0 85.029297 356.0 87.008698 999.0 89.0243 507.0 95.013802 64.0 96.960098 801.0 97.029503 79.0 98.955902 185.0 99.008904 200.0 100.040497 76.0 101.024498 214.0 103.003799 296.0 110.9758 338.0 111.008904 273.0 112.040497 85.0 113.024498 507.0 115.920799 340.0 116.928703 354.0 125.024399 76.0 126.905098 783.0 129.019501 710.0 138.056 60.0 141.019608 65.0 143.034897 84.0 149.072006 74.0 159.030304 59.0 189.067596 61.0 193.035507 216.0 207.077301 80.0 219.050797 58.0 221.092896 199.0 249.124298 70.0 293.114807 161.0 297.109009 255.0 315.119904 92.0 319.093506 63.0 337.106506 280.0 345.130798 83.0 381.057098 61.0 381.097687 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338782 PEPMASS=311.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnusone (delta mass: 18.0006 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338782 SCANS=17243 93.033203 18.0 94.0364 13.0 107.048897 46.0 108.0522 20.0 121.028297 20.0 122.031601 14.0 146.960098 146.0 174.9552 445.0 175.075699 19.0 176.078598 21.0 177.081604 27.0 213.081696 11.0 223.067093 15.0 233.087601 10.0 239.134094 14.0 249.120102 12.0 255.128906 14.0 263.061798 13.0 263.106903 20.0 265.114105 104.0 267.129913 26.0 273.092896 12.0 275.098297 48.0 277.078003 39.0 278.086487 25.0 281.113586 80.0 282.121002 63.0 283.124512 669.0 290.985809 10.0 291.102509 74.0 293.108887 999.0 309.103699 135.0 311.119385 697.0 311.221985 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338783 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F10_neg_2:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338783 SCANS=17244 53.848099 210.0 59.012798 436.0 71.012703 289.0 72.991898 821.0 73.028297 999.0 75.007797 308.0 81.033401 224.0 85.028397 347.0 87.007401 430.0 87.044197 326.0 97.028198 307.0 99.043602 242.0 101.023201 223.0 113.023697 303.0 115.038803 254.0 117.1269 192.0 123.043701 295.0 125.023499 398.0 189.091705 271.0 191.106705 274.0 205.086197 248.0 205.122101 353.0 225.661301 386.0 233.118195 606.0 235.132797 270.0 236.994293 290.0 249.112198 279.0 341.165802 244.0 353.123993 447.0 385.14801 646.0 385.195007 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338784 PEPMASS=407.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 205.12 Da; putative annotation: N/A; putative formula: C7H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338784 SCANS=17245 54.742802 13.0 55.258801 14.0 55.922501 13.0 56.106701 13.0 68.489197 14.0 70.300102 13.0 73.029404 37.0 77.305603 13.0 80.965202 16.0 102.600502 13.0 120.000702 14.0 126.904701 18.0 132.963501 15.0 138.768707 14.0 148.272903 13.0 152.498505 15.0 176.054703 16.0 192.990295 20.0 202.068497 11.0 202.078598 999.0 203.082199 142.0 255.140396 14.0 287.165009 20.0 287.203003 17.0 328.982391 18.0 331.156311 23.0 331.192505 33.0 342.981201 66.0 361.201385 15.0 363.183105 20.0 363.216309 55.0 363.253815 19.0 375.183105 26.0 406.994812 23.0 407.137695 22.0 407.172211 158.0 407.206787 339.0 407.241302 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338785 PEPMASS=275.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbose (delta mass: 96.0698 Da; putative annotation: N/A; putative formula: C5H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:12400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338785 SCANS=17246 59.013901 165.0 67.571297 28.0 81.046097 49.0 92.995903 36.0 93.046097 36.0 95.061501 243.0 107.061501 285.0 108.059998 37.0 121.078499 61.0 137.0737 91.0 138.068497 34.0 139.016205 79.0 140.083405 40.0 149.073105 91.0 167.082596 309.0 173.094894 137.0 185.093506 155.0 230.112503 31.0 231.1185 176.0 231.178101 123.0 246.993103 30.0 254.985596 193.0 257.112396 89.0 274.994904 145.0 275.125305 999.0 275.168701 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338786 PEPMASS=312.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 137.0845 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:3221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338786 SCANS=17247 57.0331 89.0 58.9688 84.0 59.012402 244.0 63.518002 76.0 71.012497 144.0 75.007301 163.0 85.028 327.0 85.196503 88.0 87.0075 130.0 90.414299 80.0 90.820999 71.0 95.012604 94.0 99.007103 140.0 113.023102 219.0 136.075607 999.0 195.095093 92.0 256.23761 86.0 275.880798 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338787 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 202.0999 Da; putative annotation: N/A; putative formula: C6H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338787 SCANS=17248 57.0345 600.0 59.013802 999.0 69.034698 376.0 71.014 738.0 72.993202 930.0 73.029602 498.0 80.965302 305.0 81.034698 304.0 83.014099 402.0 83.0504 387.0 85.029602 706.0 87.008904 768.0 95.050499 390.0 96.960197 855.0 97.029602 537.0 99.009003 378.0 99.045303 330.0 101.024498 299.0 107.0504 370.0 109.029602 374.0 109.066101 310.0 110.025002 261.0 111.009102 269.0 111.045303 399.0 112.040604 282.0 113.024597 447.0 121.066002 329.0 123.045403 278.0 124.040703 337.0 135.081802 327.0 137.061203 331.0 138.056503 298.0 147.081696 293.0 157.102402 260.0 161.097595 267.0 163.076904 288.0 173.097397 327.0 175.076706 256.0 175.113297 494.0 189.092499 273.0 201.092697 372.0 201.128906 620.0 217.123703 276.0 219.103195 299.0 227.107895 275.0 245.118195 488.0 307.116913 283.0 351.107513 384.0 395.098297 535.0 395.134308 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338788 PEPMASS=428.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 230.1269 Da; putative annotation: N/A; putative formula: C10H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338788 SCANS=17249 74.025002 369.0 81.035301 13.0 82.030403 167.0 82.954803 21.0 84.951599 15.0 85.030197 11.0 87.056801 12.0 92.051201 17.0 94.030602 69.0 108.0467 445.0 109.030403 13.0 110.026199 11.0 110.062401 13.0 112.041603 118.0 122.096703 11.0 124.0411 43.0 126.779297 12.0 130.087799 40.0 136.040405 509.0 143.118698 481.0 154.087097 65.0 167.117706 12.0 185.127808 92.0 198.039902 82.0 201.087296 19.0 201.762207 10.0 207.935898 11.0 229.119095 999.0 262.899506 10.0 319.127502 10.0 427.290894 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338789 PEPMASS=350.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 174.1006 Da; putative annotation: N/A; putative formula: C7H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:75:scan:3221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338789 SCANS=17250 92.051498 29.0 100.077599 127.0 116.051498 79.0 128.051193 11.0 130.066498 68.0 132.082001 147.0 144.044907 51.0 145.097702 49.0 146.060806 47.0 148.076599 13.0 158.060196 304.0 174.054306 65.0 176.069794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338790 PEPMASS=369.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 206.1071 Da; putative annotation: N/A; putative formula: C9H19O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338790 SCANS=17251 53.1408 102.0 57.217201 129.0 59.013199 999.0 59.791698 117.0 73.028801 152.0 89.024101 358.0 101.0243 279.0 103.040001 305.0 111.093399 173.0 119.034698 231.0 120.007698 135.0 140.690994 171.0 141.991592 142.0 163.061005 295.0 169.123703 524.0 316.602814 169.0 333.190491 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338791 PEPMASS=627.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 452.1417 Da; putative annotation: N/A; putative formula: C17H16N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338791 SCANS=17252 59.013302 63.0 71.0131 39.0 72.9925 96.0 75.0084 144.0 85.0289 16.0 89.0243 37.0 101.024498 34.0 112.986 30.0 113.024803 10.0 138.031799 41.0 152.012405 29.0 153.056 48.0 175.097198 999.0 373.136505 16.0 419.170013 30.0 581.22583 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338792 PEPMASS=1694.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 858.4978 Da; putative annotation: N/A; putative formula: C44H74O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:10894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338792 SCANS=17253 142.465805 20.0 151.238693 22.0 152.993393 110.0 196.320801 19.0 213.947495 20.0 222.998901 97.0 241.009003 339.0 255.230194 368.0 259.01889 27.0 281.2453 530.0 281.895905 29.0 297.034485 55.0 391.218689 32.0 417.237305 247.0 508.364288 30.0 553.273193 38.0 579.288025 185.0 597.292419 49.0 600.003723 29.0 672.673828 28.0 835.526672 999.0 836.533081 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338793 PEPMASS=201.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.9617 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_48HRS_E_LIPID_053_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338793 SCANS=17254 139.016998 111.0 141.988403 999.0 143.079498 65.0 144.095306 250.0 157.985992 74.0 159.127304 172.0 159.977905 139.0 172.033401 94.0 173.166702 55.0 184.151596 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338794 PEPMASS=213.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:5706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338794 SCANS=17255 54.796299 59.0 61.0546 54.0 62.952202 67.0 67.0187 100.0 69.034203 909.0 73.504402 58.0 80.637001 75.0 81.034401 147.0 83.013702 419.0 85.028999 80.0 95.013901 607.0 97.029503 999.0 99.009399 77.0 107.014 306.0 123.008904 377.0 125.024498 893.0 132.989899 68.0 141.019501 115.0 151.003601 642.0 169.014893 94.0 182.889893 155.0 213.004593 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338795 PEPMASS=854.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GalCer(18:1_24:1) - N-[3-hydroxy-1-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_1:scan:6540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338795 SCANS=17256 101.017403 10.0 101.024101 125.0 113.0242 70.0 119.034698 98.0 131.034698 17.0 143.034607 32.0 149.045395 10.0 161.045593 27.0 173.416595 10.0 179.056107 59.0 202.078796 71.0 303.232391 15.0 331.263885 13.0 365.342194 49.0 390.374115 27.0 598.598816 15.0 616.598877 11.0 628.602112 20.0 646.614624 999.0 647.61731 25.0 794.595215 15.0 795.637878 168.0 808.666687 537.0 809.663879 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338796 PEPMASS=653.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 492.1697 Da; putative annotation: N/A; putative formula: C20H33N2O8PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338796 SCANS=17257 71.014198 220.0 77.166801 24.0 83.014503 101.0 85.029999 41.0 89.025101 48.0 92.201797 26.0 95.014297 28.0 101.025497 480.0 113.025902 266.0 119.036003 28.0 126.286301 26.0 129.099792 25.0 131.035095 61.0 149.044907 999.0 161.044296 220.0 163.564301 26.0 166.537201 25.0 167.020004 36.0 168.924896 26.0 179.054092 103.0 191.169998 30.0 221.066101 109.0 234.103699 30.0 383.122101 53.0 603.599976 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338797 PEPMASS=646.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 467.1426 Da; putative annotation: N/A; putative formula: C19H13N15O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338797 SCANS=17258 78.034897 11.0 80.050499 61.0 81.034599 10.0 83.013802 29.0 85.029404 150.0 87.008698 36.0 89.024399 999.0 89.029198 23.0 90.034897 80.0 92.050598 13.0 93.034599 11.0 95.013802 75.0 97.029602 14.0 101.024399 453.0 106.0298 25.0 108.045502 48.0 113.024498 457.0 119.035004 550.0 121.029503 60.0 123.040802 11.0 123.045197 193.0 124.040604 24.0 125.024498 55.0 131.035004 76.0 134.024796 517.0 143.035004 179.0 149.045593 78.0 149.995605 14.0 152.0354 663.0 154.050995 54.0 161.045593 212.0 166.050995 23.0 173.501404 29.0 176.0354 113.0 179.056198 683.0 194.045898 51.0 202.078796 320.0 202.095901 46.0 202.100693 38.0 224.057007 13.0 254.066803 21.0 285.097687 11.0 314.088196 38.0 332.075714 17.0 332.098785 584.0 332.122589 13.0 402.119507 192.0 420.130188 188.0 438.1427 11.0 600.193604 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338798 PEPMASS=350.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 177.0426 Da; putative annotation: N/A; putative formula: C9H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338798 SCANS=17259 60.9916 17.0 67.017197 24.0 71.012299 20.0 83.048897 10.0 87.007103 58.0 93.032997 497.0 111.043297 72.0 121.886497 11.0 132.044098 665.0 134.059402 44.0 137.023697 13.0 155.034195 15.0 173.044403 999.0 176.034195 143.0 350.0896 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338799 PEPMASS=409.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 216.1511 Da; putative annotation: N/A; putative formula: C15H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338799 SCANS=17260 51.877899 76.0 51.915699 84.0 53.578201 91.0 57.033298 159.0 58.7878 81.0 59.012501 519.0 60.041302 86.0 68.843201 97.0 71.012497 588.0 72.991699 325.0 73.028297 149.0 73.502602 99.0 75.007301 816.0 77.361603 102.0 80.566704 90.0 84.843498 104.0 85.028198 999.0 87.007301 235.0 89.023201 210.0 94.709 104.0 101.023399 178.0 103.002502 114.0 113.023102 611.0 125.488701 108.0 144.679199 116.0 177.563995 123.0 218.324707 98.0 233.154205 238.0 267.020111 99.0 296.936188 107.0 330.145111 111.0 379.330811 108.0 409.186188 868.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338800 PEPMASS=526.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 368.0956 Da; putative annotation: N/A; putative formula: C13H20O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338800 SCANS=17261 116.053299 183.0 130.052399 388.0 158.055405 999.0 158.067993 428.0 210.048996 247.0 210.058899 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338801 PEPMASS=873.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 437.1741 Da; putative annotation: N/A; putative formula: C27H23N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338801 SCANS=17262 119.050797 28.0 145.029602 29.0 290.187714 50.0 316.167389 486.0 317.172089 26.0 434.84021 19.0 436.225891 999.0 437.234009 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338802 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 268.1674 Da; putative annotation: N/A; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338802 SCANS=17263 75.010803 334.0 85.029602 119.0 89.025101 121.0 99.005699 352.0 129.016098 950.0 143.046204 231.0 144.044296 309.0 159.031006 162.0 171.101593 84.0 177.041306 728.0 188.031204 176.0 195.051605 135.0 229.143906 390.0 237.100693 396.0 267.159393 999.0 329.22879 350.0 445.219604 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338803 PEPMASS=460.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 119.0591 Da; putative annotation: N/A; putative formula: C5H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338803 SCANS=17264 71.012398 49.0 72.007698 46.0 74.023201 28.0 89.022903 73.0 95.012398 17.0 113.023102 259.0 116.927399 23.0 118.049698 999.0 119.033897 19.0 119.053101 17.0 143.033798 34.0 161.044601 251.0 179.055298 115.0 341.109802 56.0 460.167694 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338804 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 300.13 Da; putative annotation: N/A; putative formula: C25H16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338804 SCANS=17265 59.0131 38.0 61.098099 22.0 69.871201 25.0 71.013199 28.0 75.848198 34.0 87.008202 45.0 89.024002 27.0 95.013199 28.0 97.028999 31.0 107.568703 29.0 108.0214 35.0 114.936897 28.0 115.003502 38.0 121.029503 73.0 123.045197 74.0 129.019394 54.0 134.037292 462.0 135.044907 60.0 137.024399 76.0 149.024399 30.0 149.060501 145.0 167.034698 35.0 175.024506 59.0 175.174805 30.0 176.383606 30.0 178.026901 204.0 193.050507 999.0 194.058502 66.0 195.359802 30.0 209.081696 252.0 211.025696 32.0 221.081802 39.0 231.437897 28.0 429.293091 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338805 PEPMASS=627.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 448.3564 Da; putative annotation: N/A; putative formula: C29H44N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338805 SCANS=17266 59.012299 483.0 59.704399 172.0 71.012299 424.0 73.6091 181.0 89.022797 319.0 119.0336 297.0 121.028198 999.0 121.418404 227.0 125.0961 362.0 127.0401 212.0 161.042999 205.0 171.102295 309.0 259.221893 214.0 388.975586 214.0 409.966309 192.0 482.660309 254.0 627.417786 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338806 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0422 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338806 SCANS=17267 53.7742 82.0 54.8936 85.0 59.012901 641.0 59.098801 80.0 61.9874 513.0 71.012802 322.0 73.028503 91.0 77.611298 72.0 85.028198 265.0 87.007599 321.0 89.0233 538.0 99.925003 90.0 101.023399 198.0 113.023201 193.0 128.034302 91.0 131.033707 114.0 145.048996 111.0 151.025208 89.0 159.748505 83.0 163.060196 999.0 222.9953 139.0 295.102692 430.0 295.228088 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338807 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 72.0211 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338807 SCANS=17268 54.665001 55.0 57.185101 51.0 57.5625 45.0 59.012798 484.0 62.1819 45.0 66.616898 46.0 71.012802 325.0 75.007797 64.0 85.028503 280.0 87.007797 77.0 89.0233 545.0 91.302498 48.0 99.007797 64.0 101.023499 78.0 111.122803 47.0 113.023399 136.0 115.0392 79.0 129.018402 311.0 147.029404 68.0 162.892899 76.0 170.332306 59.0 191.951706 94.0 223.232697 53.0 235.082397 999.0 235.112595 87.0 235.118103 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338808 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.042 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:4389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338808 SCANS=17269 55.4375 24.0 59.013199 157.0 69.599403 31.0 71.013397 303.0 72.992996 29.0 73.0289 40.0 85.029503 53.0 87.008202 31.0 89.0242 664.0 101.024498 999.0 113.024597 145.0 119.035004 250.0 131.034897 211.0 131.329605 25.0 135.528 31.0 143.034195 62.0 149.045197 34.0 157.593796 30.0 161.045395 112.0 179.056396 453.0 183.011795 46.0 186.380493 34.0 221.066299 59.0 226.4767 26.0 235.535599 27.0 311.168701 898.0 311.204193 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338809 PEPMASS=309.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Arabinose - 30.0 eV (delta mass: 160.0382 Da; putative annotation: ""GLUCONO-1,5-LACTONE""; putative formula: C6H8O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338809 SCANS=17270 55.017799 27.0 57.033501 36.0 59.012798 59.0 61.9874 12.0 69.033501 11.0 71.012802 832.0 73.028397 153.0 83.012802 52.0 85.028503 374.0 87.007599 16.0 89.023399 138.0 99.007797 110.0 101.023399 126.0 113.023399 100.0 115.038696 12.0 128.034607 46.0 131.033997 505.0 175.059998 10.0 177.076096 999.0 265.118896 17.0 309.117188 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338810 PEPMASS=433.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 102.0307 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338810 SCANS=17271 52.787201 17.0 53.598499 21.0 57.427502 18.0 57.945999 21.0 59.012501 606.0 65.257301 18.0 68.4589 22.0 71.012398 442.0 72.991501 86.0 73.027802 22.0 74.999397 18.0 75.007202 26.0 85.028099 152.0 87.007103 47.0 87.015198 24.0 89.023003 999.0 95.012398 24.0 96.839699 21.0 101.023003 319.0 109.184303 25.0 113.023003 243.0 116.070198 44.0 119.033699 276.0 128.033798 33.0 129.102203 24.0 131.033707 32.0 135.044006 106.0 137.022598 26.0 143.033203 27.0 147.0439 25.0 149.045502 22.0 161.022995 64.0 161.044907 52.0 179.033798 47.0 179.055099 79.0 186.123703 35.0 188.412506 21.0 197.869003 21.0 221.093597 25.0 223.296707 23.0 230.136398 21.0 321.608887 21.0 408.31189 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338811 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338811 SCANS=17272 53.463299 13.0 55.017799 37.0 57.033401 21.0 59.012699 53.0 70.5261 12.0 71.012703 271.0 73.028397 89.0 74.536499 13.0 76.912201 13.0 77.820198 13.0 83.012703 29.0 85.028297 128.0 87.955299 13.0 93.033401 23.0 95.012703 28.0 95.049004 999.0 96.9589 19.0 99.0075 16.0 100.087196 13.0 101.0233 118.0 111.0439 26.0 113.0233 121.0 121.028297 291.0 123.008102 14.0 124.947197 14.0 125.023399 27.0 139.038895 283.0 143.101898 15.0 161.044403 40.0 162.216095 16.0 164.926498 22.0 165.962402 16.0 218.6763 14.0 218.685898 18.0 222.578598 13.0 230.702805 15.0 239.106201 15.0 251.353699 14.0 259.548492 14.0 261.4039 13.0 301.092194 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338812 PEPMASS=387.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 194.1281 Da; putative annotation: N/A; putative formula: C8H14N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338812 SCANS=17273 57.0341 21.0 59.013599 68.0 71.013802 105.0 72.992897 45.0 75.004799 11.0 75.008598 158.0 85.029404 228.0 87.008598 52.0 89.024101 39.0 95.013702 59.0 96.9599 18.0 99.008598 60.0 101.024002 16.0 103.0037 51.0 107.086601 16.0 111.008698 20.0 113.024399 661.0 113.032799 11.0 115.003403 26.0 117.018997 34.0 129.019196 46.0 133.014801 11.0 157.014297 44.0 175.024796 172.0 193.034607 52.0 211.134094 444.0 257.084686 11.0 260.358612 10.0 318.565704 11.0 319.191406 928.0 325.165497 33.0 351.85849 10.0 369.154388 50.0 387.172913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338813 PEPMASS=303.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 140.1199 Da; putative annotation: N/A; putative formula: C9H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2041_neg:scan:7393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338813 SCANS=17274 70.028198 12.0 70.985199 11.0 76.251503 12.0 78.271797 11.0 112.985397 26.0 131.061401 18.0 147.056198 126.0 154.579407 12.0 159.056198 32.0 162.025604 323.0 163.033401 999.0 212.425095 13.0 235.232895 13.0 241.170807 42.0 250.2108 13.0 259.169586 19.0 275.158508 189.0 301.546387 13.0 303.125 24.0 303.1539 71.0 303.196808 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338814 PEPMASS=547.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 398.1938 Da; putative annotation: N/A; putative formula: C20H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:9505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338814 SCANS=17275 51.127701 81.0 53.484299 83.0 58.9408 96.0 59.013199 457.0 62.8372 94.0 67.499397 105.0 71.013298 599.0 81.765099 96.0 85.0289 116.0 86.863197 85.0 89.024002 999.0 101.0243 321.0 116.154701 100.0 121.029602 119.0 125.024498 389.0 126.9795 85.0 131.034897 205.0 143.034805 147.0 149.045502 213.0 150.821793 98.0 164.853897 101.0 169.014496 228.0 207.138702 510.0 240.572693 102.0 258.196594 111.0 312.305511 103.0 314.166412 114.0 353.223511 115.0 364.553497 107.0 503.206085 133.0 530.288513 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338815 PEPMASS=583.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:9433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338815 SCANS=17276 50.9813 31.0 52.502499 26.0 53.769699 30.0 60.266701 30.0 60.390202 28.0 66.770599 30.0 66.837097 27.0 73.718597 35.0 74.799797 36.0 75.7929 33.0 82.416901 31.0 86.507698 30.0 91.256401 38.0 91.913696 90.0 91.957497 32.0 115.333099 37.0 121.029602 34.0 125.0243 54.0 145.738403 34.0 151.003693 120.0 158.417206 36.0 169.014206 114.0 174.955902 59.0 178.998505 104.0 271.024811 81.0 300.027496 945.0 300.999695 48.0 301.034912 999.0 302.038696 175.0 323.018005 71.0 391.005005 39.0 397.854706 38.0 447.092896 740.0 448.096497 235.0 540.201477 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338816 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338816 SCANS=17277 55.017899 165.0 57.033501 211.0 59.012798 483.0 71.012802 266.0 72.992203 433.0 73.028397 999.0 75.007599 270.0 81.033501 232.0 83.012802 176.0 85.028297 252.0 87.007698 322.0 97.028397 406.0 99.007599 244.0 99.044098 290.0 101.023399 217.0 107.049301 199.0 109.028702 176.0 111.0075 216.0 111.044197 288.0 113.023399 327.0 113.059601 168.0 115.0392 180.0 121.065201 176.0 123.043999 310.0 125.023903 171.0 125.059898 170.0 137.059998 215.0 147.080704 161.0 149.059998 210.0 151.075195 190.0 153.055298 166.0 163.076599 170.0 165.055099 178.0 175.076096 160.0 189.091507 196.0 201.091507 201.0 215.107803 169.0 219.560104 357.0 229.086502 159.0 243.138702 229.0 245.117706 164.0 271.133911 248.0 273.11319 231.0 303.125885 186.0 315.123505 191.0 347.149689 195.0 391.138611 283.0 423.165192 162.0 467.159607 540.0 467.199188 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338817 PEPMASS=406.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.1278 Da; putative annotation: N/A; putative formula: C10H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338817 SCANS=17278 70.0308 20.0 73.041603 12.0 96.009903 110.0 113.037697 48.0 114.018997 90.0 114.0924 26.0 127.049301 25.0 128.035507 49.0 129.103195 195.0 130.087204 18.0 131.047195 42.0 140.1082 17.0 145.060303 12.0 153.101196 50.0 155.120193 12.0 164.073196 45.0 167.118301 12.0 179.118103 21.0 180.1147 17.0 181.104294 13.0 183.115204 97.0 183.145096 13.0 185.134094 31.0 200.140793 59.0 210.119202 19.0 211.107407 21.0 212.141998 23.0 225.086899 39.0 226.119995 654.0 240.1465 40.0 241.122696 20.0 244.130997 632.0 257.093414 15.0 257.107788 21.0 274.128906 21.0 286.139709 87.0 298.140991 92.0 299.128906 33.0 316.151703 999.0 328.147705 38.0 346.161499 93.0 362.171814 18.0 370.154999 19.0 388.159393 13.0 388.181793 73.0 388.200897 13.0 406.184387 549.0 406.210114 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338818 PEPMASS=246.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 67.0423 Da; putative annotation: N/A; putative formula: C4H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338818 SCANS=17279 57.087399 107.0 59.012798 440.0 61.987202 129.0 62.870201 110.0 71.012802 678.0 75.052597 119.0 78.984802 153.0 84.044296 204.0 86.766197 124.0 90.508698 141.0 99.924698 274.0 115.002602 435.0 130.086395 731.0 131.070297 373.0 156.065704 897.0 158.080704 169.0 186.075806 165.0 200.091293 258.0 202.107803 379.0 218.1035 149.0 221.222702 197.0 228.088394 156.0 246.0979 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338819 PEPMASS=323.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 161.9684 Da; putative annotation: N/A; putative formula: H-1N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Wash:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338819 SCANS=17280 56.979301 26.0 59.013401 430.0 61.987598 124.0 71.010002 33.0 71.013496 580.0 73.028999 132.0 83.013496 114.0 85.029404 217.0 87.008499 180.0 89.024399 428.0 94.9953 32.0 95.013702 40.0 95.825798 27.0 97.029404 39.0 99.008598 60.0 101.024399 908.0 109.201202 27.0 113.024597 430.0 119.035103 119.0 123.400002 27.0 125.024399 44.0 131.034897 31.0 142.993607 39.0 143.034897 120.0 146.961594 35.0 154.993195 27.0 158.002106 34.0 159.030106 34.0 161.045502 479.0 170.988205 43.0 174.955597 43.0 178.992493 482.0 179.055801 65.0 192.9897 173.0 198.999207 999.0 200.002304 32.0 207.388 26.0 214.995605 49.0 219.005402 619.0 220.984604 105.0 221.067902 56.0 235.001297 28.0 239.011002 217.0 240.990601 33.0 242.988907 127.0 249.191498 28.0 262.995514 67.0 263.076508 37.0 323.019989 35.0 323.097992 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338820 PEPMASS=713.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 534.1789 Da; putative annotation: N/A; putative formula: C32H26N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100642_neg:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338820 SCANS=17281 53.1675 165.0 56.0546 188.0 59.013 684.0 63.362202 179.0 63.555401 194.0 71.013298 518.0 71.027199 201.0 79.221901 213.0 85.029297 322.0 89.023903 999.0 91.919403 388.0 94.175102 210.0 101.0242 415.0 109.221703 219.0 113.024597 828.0 129.645706 227.0 157.171997 224.0 161.045197 249.0 501.123688 257.0 637.689514 244.0 680.400879 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338821 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 186.0892 Da; putative annotation: N/A; putative formula: C9H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338821 SCANS=17282 55.0182 44.0 58.005402 122.0 59.013302 498.0 62.096699 31.0 62.300098 32.0 62.825699 35.0 71.009499 50.0 71.013496 999.0 72.992699 146.0 73.029198 79.0 79.957001 364.0 83.013802 115.0 85.029198 296.0 87.008698 95.0 89.0243 694.0 91.221397 35.0 95.179802 36.0 101.024597 632.0 113.024696 424.0 119.035004 496.0 143.035095 61.0 161.045807 159.0 179.056595 71.0 183.641693 37.0 275.112915 83.0 275.168793 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338822 PEPMASS=433.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 170.1 Da; putative annotation: N/A; putative formula: C7H14N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-35_NEG:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338822 SCANS=17283 123.617401 84.0 125.097 92.0 127.305901 98.0 129.005295 78.0 141.091995 88.0 173.081406 81.0 176.558197 86.0 187.096298 729.0 189.076401 249.0 197.624603 92.0 203.093704 150.0 212.796707 84.0 213.684006 83.0 217.1082 88.0 245.103104 410.0 247.1185 95.0 254.363998 95.0 261.111511 101.0 261.133209 418.0 262.977112 97.0 263.111908 999.0 273.136414 211.0 277.131012 229.0 279.147308 82.0 291.145508 649.0 298.919312 80.0 349.349213 79.0 359.207611 175.0 373.187286 89.0 378.058289 81.0 378.366608 90.0 415.199585 347.0 415.237488 104.0 433.143707 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338823 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_014:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338823 SCANS=17284 57.033298 606.0 58.315201 340.0 59.012699 920.0 70.9254 326.0 71.012497 341.0 72.991699 943.0 79.0327 301.0 85.028801 616.0 87.007004 999.0 90.3237 311.0 95.049301 400.0 96.592903 365.0 97.028801 384.0 111.043297 566.0 112.890602 315.0 113.024696 462.0 123.079803 395.0 125.059196 537.0 135.080307 358.0 137.060593 377.0 139.039398 433.0 139.073898 312.0 147.079803 507.0 165.090103 990.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338824 PEPMASS=236.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 53.9777 Da; putative annotation: N/A; putative formula: CH-1N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338824 SCANS=17285 69.033096 66.0 69.033699 120.0 69.034203 165.0 69.034698 135.0 69.035301 79.0 69.035797 26.0 72.007301 49.0 72.007896 107.0 72.008499 169.0 72.009102 178.0 72.009697 116.0 72.010201 56.0 94.0289 23.0 94.0298 28.0 94.030602 23.0 122.022003 69.0 122.0233 126.0 122.024498 174.0 122.025803 147.0 122.0271 89.0 122.028397 35.0 123.031799 24.0 123.033096 23.0 147.0401 60.0 147.041794 183.0 147.043503 313.0 147.045197 390.0 147.046906 292.0 147.048492 167.0 147.050201 58.0 164.064407 55.0 164.066406 224.0 164.068405 545.0 164.070404 892.0 164.072403 999.0 164.074295 690.0 164.076294 365.0 164.078293 113.0 164.080307 36.0 192.060593 78.0 192.063095 164.0 192.065598 257.0 192.068207 260.0 192.070694 167.0 192.073196 81.0 211.655807 22.0 236.052597 33.0 236.056107 44.0 236.059494 39.0 236.062897 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338825 PEPMASS=491.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309420 Benzyl alcohol + Hex-Hex (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:3303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338825 SCANS=17286 59.013199 67.0 71.013298 183.0 73.028999 47.0 83.013397 25.0 85.029297 68.0 89.0243 41.0 95.013603 16.0 99.008698 25.0 101.024399 197.0 113.024399 85.0 119.034698 25.0 125.0242 14.0 143.035004 13.0 159.030106 21.0 161.045593 112.0 167.034897 17.0 179.056595 16.0 269.102905 122.0 311.16861 64.0 431.155701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338826 PEPMASS=565.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 404.3128 Da; putative annotation: N/A; putative formula: C26H46O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338826 SCANS=17287 52.894402 55.0 53.642399 54.0 54.167 52.0 55.0182 104.0 57.033798 67.0 59.013302 739.0 62.985298 57.0 71.013298 927.0 73.0289 290.0 83.013397 105.0 85.029198 434.0 89.024002 234.0 91.890297 84.0 101.0242 999.0 108.408699 70.0 113.024696 404.0 142.874405 71.0 143.034698 76.0 159.029999 79.0 161.045197 409.0 223.459198 78.0 403.304596 774.0 405.112305 76.0 447.717712 68.0 474.392212 71.0 565.356079 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338827 PEPMASS=420.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 257.1265 Da; putative annotation: N/A; putative formula: C12H19NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_QC_Neg_MS2_rep1:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338827 SCANS=17288 57.034599 21.0 59.013802 494.0 65.039703 11.0 69.034599 38.0 71.013802 146.0 73.029503 930.0 75.008797 38.0 83.013802 285.0 83.050102 13.0 85.029404 149.0 87.008698 39.0 89.024399 277.0 97.065903 29.0 99.045097 43.0 101.024399 961.0 103.040001 999.0 109.029503 50.0 113.024399 588.0 113.060699 12.0 117.055702 11.0 125.024399 27.0 127.040001 102.0 131.035004 210.0 140.108093 145.0 145.050598 410.0 148.956696 12.0 149.045593 14.0 157.050598 14.0 175.061096 86.0 184.0979 47.0 201.070999 72.0 202.078796 294.0 203.081802 25.0 203.087204 36.0 279.856812 21.0 316.139893 48.0 334.150787 118.0 376.161407 84.0 402.177002 53.0 420.187195 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338828 PEPMASS=287.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 43.9963 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_003:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338828 SCANS=17289 50.602901 64.0 187.036301 78.0 199.037994 298.0 215.033905 105.0 243.027496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338829 PEPMASS=205.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 42.9934 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338829 SCANS=17290 61.815399 50.0 67.874901 55.0 83.489601 58.0 87.3246 53.0 89.1409 59.0 95.657501 54.0 119.500603 59.0 137.023407 173.0 142.055206 62.0 147.031403 71.0 158.949799 130.0 160.039307 100.0 162.054703 999.0 164.995193 58.0 188.035004 74.0 205.050705 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338830 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 1.9218 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338830 SCANS=17291 71.012604 721.0 72.0159 50.0 72.991798 58.0 73.028297 123.0 83.012703 93.0 85.028297 231.0 86.031601 18.0 87.007401 44.0 89.0233 999.0 90.026497 60.0 95.012802 57.0 99.0075 71.0 101.0233 990.0 102.026703 108.0 111.043999 25.0 113.0233 469.0 114.026802 43.0 119.033897 467.0 120.037498 41.0 125.023399 23.0 131.034103 31.0 143.034195 34.0 149.044403 28.0 159.0289 26.0 161.0448 80.0 179.055801 18.0 185.021606 11.0 189.127808 37.0 213.001999 11.0 219.139099 55.0 220.142502 11.0 236.926498 11.0 237.150299 54.0 280.915985 21.0 281.140503 19.0 443.192902 737.0 444.196198 412.0 445.197815 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338831 PEPMASS=249.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338831 SCANS=17292 59.012501 92.0 69.033302 35.0 71.012497 289.0 72.991699 116.0 73.028099 88.0 75.0075 40.0 80.964104 36.0 83.048897 29.0 85.028198 168.0 87.0075 670.0 87.043999 44.0 89.023102 80.0 90.932297 70.0 97.028198 58.0 99.007599 31.0 99.0439 58.0 101.023201 177.0 101.922997 30.0 103.002502 48.0 105.017998 84.0 105.919502 43.0 113.023201 100.0 115.002502 240.0 115.039001 57.0 115.919502 30.0 117.9179 55.0 123.043999 52.0 125.059502 36.0 127.038902 41.0 129.018097 78.0 131.034103 62.0 133.013199 270.0 139.038605 34.0 141.054901 28.0 143.033493 42.0 145.012894 64.0 159.0289 32.0 160.9384 64.0 161.044601 233.0 169.049896 28.0 175.060699 29.0 187.061005 46.0 189.039795 28.0 202.949402 93.0 203.056 30.0 205.070297 52.0 231.050705 153.0 249.027206 40.0 249.061707 999.0 249.100998 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338832 PEPMASS=318.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 139.0631 Da; putative annotation: N/A; putative formula: C7H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338832 SCANS=17293 59.013599 999.0 61.9879 63.0 71.013702 292.0 85.029198 119.0 101.024002 124.0 113.0242 111.0 113.409698 41.0 161.045303 343.0 217.507507 74.0 217.526901 56.0 242.734695 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338833 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:8492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338833 SCANS=17294 59.013 671.0 63.397499 77.0 63.786098 82.0 69.762001 80.0 71.013199 438.0 81.800499 87.0 82.293503 96.0 86.181702 121.0 87.575897 103.0 89.023903 999.0 90.568298 89.0 101.024399 273.0 101.846802 90.0 106.246201 101.0 108.918701 102.0 108.937202 90.0 113.024597 207.0 113.267403 93.0 119.035004 317.0 120.991096 107.0 121.014297 95.0 123.538597 97.0 124.4291 93.0 141.091507 100.0 179.923996 105.0 190.365204 96.0 201.386703 105.0 281.268585 102.0 281.947815 106.0 289.421692 109.0 310.902893 102.0 321.025391 125.0 325.088196 111.0 383.595612 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338834 PEPMASS=833.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 654.3677 Da; putative annotation: N/A; putative formula: C41H54N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338834 SCANS=17295 59.012901 953.0 60.533699 71.0 66.228104 76.0 71.013 999.0 73.028702 240.0 79.120796 70.0 83.0131 161.0 85.028702 355.0 87.007896 101.0 89.023598 659.0 90.294197 67.0 95.013 130.0 95.748001 78.0 97.028999 97.0 99.008003 174.0 101.023697 938.0 107.883598 75.0 111.259804 75.0 113.023697 898.0 116.927902 309.0 119.034302 292.0 124.0158 125.0 125.023903 141.0 132.017105 74.0 143.034607 200.0 144.566299 70.0 161.045197 229.0 163.942703 86.0 221.066498 132.0 399.481903 80.0 467.300995 203.0 611.344727 121.0 629.357117 331.0 773.399109 417.0 791.408875 340.0 833.42041 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338835 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 414.2253 Da; putative annotation: N/A; putative formula: C21H34O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:6019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338835 SCANS=17296 50.983898 166.0 56.927502 154.0 57.642899 184.0 71.012703 514.0 71.131302 158.0 73.028397 276.0 85.028198 210.0 87.051804 175.0 89.0233 182.0 90.3433 184.0 91.320297 184.0 97.035004 180.0 101.0233 554.0 109.053001 165.0 113.0233 420.0 119.033798 189.0 130.845001 211.0 148.182693 196.0 155.649902 172.0 161.044403 480.0 205.641602 179.0 207.667007 168.0 215.814697 533.0 246.290604 182.0 261.200409 170.0 264.400909 174.0 297.855804 168.0 303.495392 358.0 303.515594 373.0 397.222412 494.0 411.013794 186.0 422.026703 196.0 471.107788 204.0 484.407104 175.0 529.265076 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338836 PEPMASS=426.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 230.0404 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338836 SCANS=17297 53.882599 27.0 54.0005 28.0 57.531898 30.0 61.444401 29.0 61.9869 170.0 73.925903 28.0 76.371399 28.0 78.108398 34.0 87.007301 46.0 92.179398 71.0 97.206497 35.0 98.494301 38.0 99.505096 31.0 112.984398 42.0 116.883797 34.0 119.945801 38.0 123.043999 60.0 125.023102 58.0 146.964493 120.0 153.165298 33.0 167.034302 112.0 167.404297 37.0 178.144394 35.0 179.034195 335.0 196.060699 999.0 197.064102 120.0 204.956207 84.0 248.513 35.0 358.11441 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338837 PEPMASS=643.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 494.2876 Da; putative annotation: N/A; putative formula: C27H42O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338837 SCANS=17298 50.211899 112.0 50.381802 127.0 59.0131 512.0 59.820099 116.0 63.438301 161.0 65.1492 129.0 65.8741 117.0 66.3983 120.0 68.072403 123.0 69.307098 127.0 71.013199 673.0 72.908302 148.0 73.0289 220.0 73.651703 107.0 74.750397 142.0 79.837097 137.0 83.560898 193.0 84.404999 137.0 84.448303 124.0 84.529404 150.0 85.0289 194.0 89.024002 941.0 99.008598 168.0 101.024101 999.0 103.422699 130.0 112.985497 859.0 113.0243 406.0 120.122398 145.0 128.332703 138.0 131.034698 628.0 149.045303 309.0 149.701508 150.0 161.045395 214.0 164.767303 154.0 191.056 401.0 312.31131 157.0 322.417206 140.0 356.912689 151.0 395.206909 154.0 423.443298 148.0 465.285706 212.0 542.257385 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338838 PEPMASS=917.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 756.472 Da; putative annotation: N/A; putative formula: C39H72N4O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_RG2_01_8500:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338838 SCANS=17299 71.015999 45.0 73.028099 20.0 83.018402 22.0 85.030296 70.0 86.000198 19.0 89.025703 26.0 95.012199 25.0 99.009201 35.0 101.024696 283.0 113.024498 334.0 119.037697 18.0 121.029297 545.0 122.033501 12.0 131.035202 75.0 143.034302 62.0 149.0466 19.0 159.0298 87.0 160.031998 14.0 161.045502 713.0 162.047607 14.0 179.0578 95.0 262.138489 10.0 441.345886 11.0 457.026703 11.0 473.364807 19.0 555.36438 11.0 573.388123 11.0 602.11322 10.0 605.396179 14.0 673.41571 12.0 709.439026 155.0 710.442383 48.0 753.421387 20.0 871.380981 16.0 871.487671 999.0 872.491882 279.0 873.493286 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338839 PEPMASS=299.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 136.0884 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B6:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338839 SCANS=17300 54.224499 340.0 55.689098 346.0 59.013199 999.0 61.594002 330.0 70.4739 336.0 71.013702 496.0 71.172401 345.0 73.029099 356.0 75.196602 349.0 76.9515 355.0 81.034401 404.0 83.049698 441.0 85.029099 419.0 89.0243 478.0 99.008904 437.0 110.115303 368.0 135.4375 385.0 145.050598 438.0 249.313797 416.0 299.151611 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338840 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Decyl beta-D-glucopyranoside (delta mass: 178.0473 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:11906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338840 SCANS=17301 51.365501 118.0 53.2817 140.0 55.9053 123.0 59.013199 450.0 64.113297 130.0 71.013298 487.0 73.0289 265.0 85.029099 368.0 87.008003 162.0 89.023903 165.0 99.008698 176.0 101.0243 794.0 112.985603 175.0 113.024498 456.0 116.834198 135.0 143.906204 167.0 161.045303 328.0 166.0392 157.0 169.014999 252.0 170.680603 167.0 193.908905 169.0 231.223007 152.0 243.222 167.0 306.50351 161.0 319.212402 999.0 332.734314 187.0 493.520111 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338841 PEPMASS=329.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 3.9149 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338841 SCANS=17302 79.956497 17.0 80.958702 33.0 96.956299 15.0 183.005798 41.0 325.186401 999.0 329.108612 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338842 PEPMASS=375.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 208.0835 Da; putative annotation: N/A; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.30.LWS1_neg:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338842 SCANS=17303 101.023903 192.0 108.021301 734.0 109.028801 105.0 112.986603 82.0 117.034798 99.0 123.0448 398.0 134.037201 428.0 145.028793 230.0 146.039093 117.0 149.060806 470.0 150.065094 104.0 152.011597 305.0 162.030807 215.0 167.033905 999.0 171.1492 125.0 177.056198 112.0 195.065796 109.0 287.160004 171.0 317.175903 106.0 329.089996 219.0 331.108093 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338843 PEPMASS=317.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 39.9911 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_1c:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338843 SCANS=17304 59.0126 35.0 78.957703 41.0 96.958702 40.0 99.007401 38.0 107.048897 62.0 108.020203 30.0 116.927101 123.0 121.028099 581.0 122.031303 26.0 125.095802 128.0 127.111397 415.0 128.1147 28.0 129.126999 27.0 134.035904 912.0 135.038696 37.0 135.044403 26.0 147.007294 81.0 160.891296 130.0 161.020599 117.0 161.892593 56.0 163.111404 27.0 181.121994 153.0 186.999893 417.0 187.0961 37.0 194.904602 33.0 201.111404 29.0 205.1586 48.0 207.101196 211.0 225.111893 999.0 226.115295 81.0 232.923492 33.0 233.153595 105.0 243.122299 28.0 272.209198 51.0 273.184998 28.0 273.22229 26.0 277.143188 875.0 278.146606 101.0 280.824799 30.0 298.245392 45.0 298.835999 83.0 298.869995 300.0 299.148499 61.0 299.835999 46.0 316.198486 605.0 316.255707 352.0 316.88269 187.0 317.173615 27.0 317.212006 348.0 317.257904 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338844 PEPMASS=623.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 328.1691 Da; putative annotation: N/A; putative formula: C21H20N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8254:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338844 SCANS=17305 93.036301 249.0 189.093994 999.0 221.1185 165.0 233.117096 116.0 242.942398 129.0 258.162506 116.0 295.137085 532.0 322.606415 80.0 327.163391 755.0 328.148407 98.0 382.691193 62.0 412.844696 39.0 456.817291 110.0 457.209595 109.0 543.000671 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338845 PEPMASS=468.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 248.1175 Da; putative annotation: N/A; putative formula: C14H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338845 SCANS=17306 59.012402 161.0 80.963997 98.0 83.012703 47.0 83.225403 41.0 89.0233 52.0 100.038803 317.0 101.022499 204.0 104.468201 35.0 116.015701 205.0 127.845703 39.0 160.299194 38.0 166.327103 43.0 203.118805 95.0 247.107895 999.0 258.085785 58.0 283.093994 90.0 285.366302 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338846 PEPMASS=858.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 709.2466 Da; putative annotation: N/A; putative formula: C32H39N9O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338846 SCANS=17307 61.806999 12.0 71.012299 176.0 73.027901 84.0 85.028099 126.0 89.023003 201.0 90.126198 13.0 92.656502 31.0 92.662498 46.0 93.256203 14.0 101.023003 271.0 111.007301 14.0 113.023201 341.0 125.987701 14.0 131.033905 999.0 131.506104 12.0 137.187897 14.0 149.044495 314.0 180.065399 94.0 191.055893 953.0 191.069397 17.0 191.073807 17.0 203.056 63.0 233.067505 136.0 245.067001 88.0 263.078186 296.0 281.088593 135.0 305.086609 28.0 317.090912 15.0 323.098297 29.0 335.099213 83.0 359.099792 27.0 366.538788 15.0 377.110107 119.0 395.120911 565.0 395.173889 14.0 437.133209 30.0 467.141907 17.0 479.147095 16.0 527.163574 389.0 587.186218 18.0 670.914673 15.0 786.813416 16.0 841.969421 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338847 PEPMASS=185.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338847 SCANS=17308 56.014801 36.0 59.015099 140.0 67.021004 60.0 71.013603 164.0 83.024498 462.0 84.043198 22.0 85.043602 45.0 95.026604 24.0 97.0392 216.0 103.057899 25.0 112.026604 232.0 113.034798 556.0 125.0355 719.0 139.013504 57.0 139.049896 57.0 139.060394 43.0 141.0672 679.0 167.050293 189.0 185.056107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338848 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 108.0218 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338848 SCANS=17309 55.019299 32.0 59.014 528.0 73.0289 30.0 79.019997 17.0 81.034103 35.0 85.028999 56.0 87.008598 92.0 87.045097 69.0 89.022697 25.0 93.055099 35.0 95.049004 23.0 97.029404 39.0 97.039001 28.0 97.068802 21.0 99.047501 27.0 107.0495 54.0 109.031303 20.0 111.008301 45.0 111.0438 27.0 113.024002 114.0 121.032204 24.0 123.009903 68.0 123.0448 102.0 124.016998 27.0 124.039703 48.0 125.024399 973.0 125.072403 34.0 135.046005 114.0 136.017395 34.0 137.0242 66.0 137.059601 31.0 139.039703 55.0 143.035507 26.0 149.022797 38.0 150.034897 26.0 151.007202 23.0 151.040497 123.0 153.066803 999.0 157.051407 221.0 165.019699 21.0 167.034195 115.0 169.051407 43.0 179.035507 416.0 185.0466 22.0 195.035797 19.0 197.045807 853.0 221.053207 24.0 239.056198 33.0 257.066406 633.0 257.096313 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338849 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLACETATE"" (delta mass: 154.0396 Da; putative annotation: N/A; putative formula: C7H2N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338849 SCANS=17310 59.013699 111.0 63.046398 16.0 68.998199 16.0 71.013802 41.0 73.029404 91.0 77.148697 16.0 83.014 27.0 85.029701 19.0 87.008698 70.0 93.034302 15.0 93.686798 17.0 96.960098 187.0 99.008797 130.0 101.024399 99.0 108.021698 448.0 109.029602 65.0 111.008797 149.0 113.024498 52.0 115.707001 15.0 119.050301 52.0 121.029701 45.0 123.045197 151.0 126.273499 16.0 127.003899 29.0 129.019394 116.0 132.773895 18.0 141.019806 27.0 152.011597 999.0 157.014404 46.0 159.029999 445.0 159.042007 16.0 161.0457 17.0 167.035095 967.0 167.047302 25.0 173.499603 59.0 185.081696 21.0 193.753098 16.0 200.542496 16.0 202.078796 630.0 202.095901 167.0 202.100693 87.0 202.107407 54.0 241.108597 69.0 249.4823 19.0 268.442505 18.0 275.11441 34.0 321.028809 76.0 321.065704 320.0 321.119385 56.0 321.155792 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338850 PEPMASS=745.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 152.0483 Da; putative annotation: N/A; putative formula: C9H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338850 SCANS=17311 55.505798 92.0 57.806 105.0 59.0131 226.0 71.013199 188.0 71.949997 115.0 77.703499 110.0 85.955399 141.0 89.023903 128.0 101.023903 170.0 125.025299 140.0 219.998795 159.0 228.872498 134.0 299.16449 696.0 301.930603 144.0 309.590912 138.0 394.698212 159.0 461.220215 453.0 593.260315 411.0 725.300171 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338851 PEPMASS=745.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 566.204 Da; putative annotation: N/A; putative formula: C27H31N6O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338851 SCANS=17312 59.014198 715.0 71.014297 413.0 89.024902 999.0 98.432701 146.0 101.024498 239.0 119.035599 450.0 179.0569 458.0 195.066803 151.0 243.2715 142.0 448.225311 152.0 512.956787 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338852 PEPMASS=785.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 606.1091 Da; putative annotation: N/A; putative formula: C25H26N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338852 SCANS=17313 51.541698 55.0 52.252899 69.0 55.5779 57.0 59.012501 104.0 60.502499 62.0 66.718201 62.0 71.012199 151.0 73.028 170.0 74.026001 75.0 77.214996 67.0 77.402397 61.0 80.743103 61.0 85.2892 75.0 87.007401 72.0 89.022797 330.0 90.058098 63.0 96.958702 999.0 101.022903 120.0 113.022598 101.0 117.017998 660.0 118.021301 101.0 118.634598 67.0 119.033798 141.0 140.213806 72.0 156.828705 87.0 161.044998 118.0 179.055099 222.0 190.963196 82.0 205.076706 78.0 264.784698 79.0 383.118988 158.0 503.063995 91.0 648.544922 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338853 PEPMASS=653.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 312.2335 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:9893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338853 SCANS=17314 101.0243 81.0 127.868698 12.0 171.099899 40.0 201.118607 15.0 211.138199 45.0 241.1436 138.0 253.147705 33.0 311.222687 54.0 329.233185 999.0 334.231201 19.0 355.153687 39.0 371.24411 391.0 371.274414 99.0 401.253387 251.0 431.2677 345.0 431.279602 33.0 491.291199 540.0 533.271912 74.0 533.300415 675.0 561.144287 97.0 575.291321 49.0 575.333618 74.0 590.314026 174.0 593.336914 25.0 607.24823 25.0 607.336914 50.0 653.343323 397.0 653.362305 233.0 653.408386 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338854 PEPMASS=498.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 307.084 Da; putative annotation: N/A; putative formula: C10H17N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_1:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338854 SCANS=17315 54.034901 75.0 65.236397 76.0 70.4021 274.0 70.539597 71.0 74.777496 70.0 85.028099 103.0 87.0075 139.0 97.716202 83.0 100.889099 82.0 111.007401 999.0 113.317001 76.0 129.018402 179.0 147.030197 124.0 173.009705 109.0 180.016907 85.0 191.019104 979.0 193.323395 89.0 234.371506 82.0 254.077393 94.0 257.605591 80.0 264.80011 88.0 328.060791 248.0 350.038696 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338855 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 15.9939 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_13:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338855 SCANS=17316 57.196098 21.0 59.012501 95.0 69.270897 20.0 73.132202 26.0 83.023499 99.0 132.045593 22.0 135.044098 159.0 160.0383 222.0 161.046295 36.0 162.055206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338856 PEPMASS=449.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 76.1496 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_29:scan:26730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338856 SCANS=17317 137.187393 66.0 170.381699 66.0 315.158508 611.0 355.154907 644.0 385.179901 716.0 389.304291 348.0 405.30481 217.0 406.63031 138.0 407.28421 315.0 449.143799 552.0 449.1539 388.0 449.157288 513.0 449.160706 361.0 449.19101 66.0 449.288605 999.0 449.332397 677.0 449.409912 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338857 PEPMASS=621.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 198.277 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run862:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338857 SCANS=17318 57.975101 16.0 59.013199 40.0 71.013397 78.0 73.028999 14.0 81.0345 44.0 83.049896 442.0 85.029297 34.0 92.071404 18.0 93.0345 131.0 101.024399 101.0 109.029602 599.0 111.045197 869.0 113.024399 59.0 121.029503 83.0 123.045303 884.0 127.039902 36.0 135.045197 14.0 137.024506 422.0 143.0345 23.0 155.035202 770.0 161.0457 211.0 173.0457 39.0 179.034607 23.0 267.088593 13.0 271.0849 12.0 285.098389 88.0 299.076996 97.0 317.087006 65.0 397.170288 11.0 405.119812 206.0 423.130005 457.0 449.107788 70.0 455.12149 44.0 475.873413 10.0 476.424713 11.0 561.161926 999.0 562.164795 31.0 621.407715 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338858 PEPMASS=533.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monobutyl phthalate (delta mass: 312.0582 Da; putative annotation: N/A; putative formula: C16H14N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE45:scan:4028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338858 SCANS=17319 50.563999 83.0 52.915199 87.0 53.737598 99.0 62.057899 88.0 68.696701 102.0 69.034103 362.0 71.049896 999.0 72.160698 82.0 78.558998 93.0 84.990501 121.0 121.029297 438.0 134.037201 189.0 139.208496 97.0 139.510193 85.0 141.071198 99.0 149.096802 141.0 177.091995 205.0 193.221802 99.0 213.630203 108.0 213.641403 98.0 221.081497 479.0 279.553802 101.0 409.782593 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338859 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 113.0481 Da; putative annotation: N/A; putative formula: C5H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338859 SCANS=17320 58.0289 172.0 59.013 175.0 59.3815 112.0 69.0336 250.0 69.1717 132.0 71.012802 175.0 72.992104 413.0 75.007797 999.0 75.5784 121.0 85.028503 276.0 86.024002 154.0 87.007698 674.0 97.028503 311.0 99.007896 163.0 101.023399 180.0 112.039703 235.0 113.023499 274.0 115.003403 112.0 129.018295 263.0 131.033493 120.0 134.283493 139.0 176.639893 132.0 203.770798 130.0 218.031601 776.0 219.025894 567.0 225.654297 150.0 266.184601 125.0 276.110596 188.0 288.034485 201.0 314.031586 421.0 332.040894 212.0 350.104492 286.0 350.145111 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338860 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 172.0372 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338860 SCANS=17321 57.033699 141.0 59.012901 367.0 69.033501 84.0 70.966698 82.0 71.012802 620.0 72.992302 258.0 73.028503 411.0 75.007797 598.0 81.033401 163.0 83.012703 221.0 83.049004 104.0 84.936096 94.0 85.028603 468.0 87.007698 542.0 89.023201 131.0 93.033501 80.0 95.012901 98.0 97.028297 185.0 99.007599 178.0 99.044098 239.0 101.023201 352.0 103.492996 88.0 106.079102 91.0 106.464302 87.0 108.020203 75.0 109.028397 250.0 111.007599 264.0 111.043999 152.0 111.532501 76.0 112.038696 87.0 113.023499 357.0 119.071503 83.0 125.023598 162.0 127.039101 115.0 127.144302 75.0 129.018295 259.0 131.473602 88.0 137.0233 152.0 139.038803 123.0 151.038803 114.0 162.837906 99.0 164.835495 92.0 175.210205 97.0 181.7939 79.0 189.040207 349.0 205.095795 78.0 205.119797 84.0 225.660202 132.0 353.096497 306.0 353.151489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338861 PEPMASS=301.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- (delta mass: 15.0186 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338861 SCANS=17322 50.241501 12.0 50.342098 11.0 51.400299 12.0 66.592598 11.0 68.480003 12.0 74.591003 13.0 85.004799 11.0 109.417603 11.0 112.097 12.0 115.509201 12.0 120.498398 15.0 126.876198 14.0 162.866196 12.0 185.189102 12.0 189.141296 12.0 196.841202 12.0 206.968307 13.0 217.304901 27.0 217.315201 18.0 255.010696 13.0 255.089005 18.0 257.044495 19.0 258.099487 19.0 268.085114 31.0 269.092987 22.0 271.072205 206.0 278.453186 12.0 286.095703 999.0 301.005493 16.0 301.034912 51.0 301.11911 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338862 PEPMASS=655.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 494.1748 Da; putative annotation: N/A; putative formula: C19H30N2O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338862 SCANS=17323 59.731602 177.0 66.750198 178.0 67.779099 187.0 71.012398 325.0 73.027802 450.0 79.457901 189.0 87.431198 218.0 89.847801 188.0 97.027901 290.0 97.528702 225.0 101.022903 709.0 113.022797 999.0 143.0336 371.0 161.044403 838.0 219.939896 225.0 221.067505 233.0 350.077606 239.0 380.632507 263.0 499.2034 455.0 583.817383 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338863 PEPMASS=452.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 277.1677 Da; putative annotation: N/A; putative formula: C16H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338863 SCANS=17324 57.033199 30.0 59.012501 165.0 71.012398 111.0 72.991699 28.0 73.028297 16.0 75.007301 95.0 85.028 239.0 87.007202 64.0 89.023003 39.0 95.012398 59.0 97.028 81.0 99.007301 105.0 103.002296 23.0 111.007103 10.0 113.023003 262.0 115.002098 39.0 117.017899 44.0 122.035896 36.0 129.018097 24.0 135.043793 72.0 175.023697 39.0 191.070602 53.0 275.153595 16.0 276.160797 999.0 452.1922 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338864 PEPMASS=373.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 168.0194 Da; putative annotation: N/A; putative formula: C4H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338864 SCANS=17325 71.012299 10.0 80.973396 20.0 85.027901 17.0 88.038803 20.0 98.023499 16.0 109.028397 12.0 111.0075 14.0 115.002502 17.0 116.070396 49.0 127.086502 10.0 128.0336 12.0 130.086197 22.0 137.059601 18.0 146.036102 79.0 161.023895 34.0 161.059799 98.0 163.039001 52.0 169.133194 14.0 187.143799 12.0 188.046997 32.0 189.018295 10.0 190.026199 195.0 195.113602 11.0 203.070007 30.0 204.042297 21.0 205.050003 999.0 212.091095 11.0 213.123398 21.0 215.034103 65.0 215.053894 28.0 227.052902 11.0 228.989304 20.0 233.045395 28.0 245.044907 18.0 247.061295 16.0 248.994904 10.0 255.114594 16.0 273.077087 14.0 289.035614 29.0 291.087799 152.0 299.074799 11.0 299.104187 19.0 327.064301 279.0 329.174408 11.0 373.1633 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338865 PEPMASS=467.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00305 Biotin (delta mass: 224.2448 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:3608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338865 SCANS=17326 83.050697 101.0 84.053596 41.0 93.644096 44.0 96.608101 34.0 100.077003 258.0 101.061096 869.0 101.080498 82.0 102.064598 335.0 103.065697 116.0 112.0774 214.0 113.080902 113.0 132.429001 36.0 166.088593 54.0 196.134598 393.0 197.138702 442.0 198.141403 265.0 200.076202 157.0 209.094696 50.0 224.178406 53.0 226.163696 67.0 230.809906 38.0 243.081894 999.0 297.93161 39.0 421.317993 53.0 422.3237 40.0 423.324707 545.0 441.337006 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338866 PEPMASS=349.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 170.1306 Da; putative annotation: 10-Hydroxydecanoic acid CollisionEnergy:205060; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:11333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338866 SCANS=17327 50.0182 69.0 53.254902 58.0 59.013199 404.0 59.991798 69.0 65.097 70.0 68.094101 65.0 69.340897 67.0 70.214104 62.0 71.013298 229.0 71.701698 64.0 83.245903 66.0 85.029404 76.0 87.551697 73.0 88.750099 68.0 89.024101 273.0 91.914001 138.0 96.654602 79.0 99.0448 133.0 101.024101 194.0 102.382698 70.0 108.509804 74.0 112.275497 85.0 112.985603 83.0 113.024597 88.0 126.696701 77.0 133.047897 84.0 141.128403 109.0 169.123093 101.0 175.643204 78.0 183.139496 117.0 187.133896 999.0 188.137207 116.0 197.520798 82.0 206.078796 79.0 215.1073 77.0 232.223999 87.0 278.235992 86.0 336.050903 91.0 349.036407 109.0 349.186401 705.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338867 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 284.0895 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100571_neg:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338867 SCANS=17328 54.073299 52.0 60.311699 60.0 62.423599 55.0 70.359596 54.0 71.0131 96.0 76.375999 63.0 78.298798 163.0 78.303596 118.0 80.765404 59.0 92.3694 57.0 92.658798 53.0 95.013496 78.0 111.008797 88.0 117.896698 57.0 121.029297 73.0 123.008598 999.0 124.016602 387.0 136.988403 82.0 138.032593 398.0 139.039902 252.0 166.998093 70.0 182.021606 114.0 183.030304 217.0 197.045593 211.0 313.175201 167.0 313.213013 338.0 327.070801 99.0 341.087402 154.0 354.216614 57.0 481.137695 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338868 PEPMASS=649.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 486.1507 Da; putative annotation: Gentianose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338868 SCANS=17329 50.9412 148.0 56.048 150.0 59.012299 717.0 71.012497 422.0 73.028099 169.0 89.023201 380.0 101.022797 341.0 113.022797 216.0 115.039001 172.0 138.030807 167.0 140.325699 186.0 145.060196 214.0 153.054596 385.0 157.086197 746.0 233.082397 213.0 419.173096 520.0 534.502075 202.0 581.222412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338869 PEPMASS=431.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Madurastatin B2 (delta mass: 207.0493 Da; putative annotation: Madurastatin B2; putative formula: C10H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_BC6_01_3260:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338869 SCANS=17330 137.029404 270.0 162.061096 193.0 180.065598 236.0 194.041107 394.0 206.051193 511.0 206.128998 104.0 224.061905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338870 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338870 SCANS=17331 51.235699 35.0 57.485401 37.0 59.013199 746.0 61.000801 38.0 71.013298 423.0 73.029099 131.0 76.112801 42.0 83.013397 68.0 83.863197 42.0 85.029099 212.0 87.008499 96.0 92.338402 45.0 93.034401 79.0 95.013496 86.0 96.960098 37.0 97.242996 41.0 99.009399 77.0 101.024399 347.0 101.798103 37.0 104.335899 43.0 107.309303 35.0 113.0243 124.0 125.024101 75.0 128.806107 38.0 131.034805 250.0 151.003494 52.0 161.045898 91.0 238.765198 42.0 269.102905 999.0 271.023712 54.0 278.810486 43.0 296.624695 43.0 307.101807 87.0 316.022308 51.0 376.897614 51.0 401.144989 348.0 435.349701 48.0 461.069214 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338871 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 164.0474 Da; putative annotation: Ethyl 3,5-dihydroxybenzoate; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338871 SCANS=17332 59.013199 65.0 68.997704 73.0 71.013397 44.0 72.992599 15.0 75.008301 13.0 85.029198 16.0 93.034401 21.0 95.013802 16.0 97.029404 51.0 99.009003 12.0 108.021698 386.0 109.029503 999.0 110.032898 34.0 111.008598 19.0 119.050102 89.0 121.029503 806.0 123.008698 36.0 123.045197 115.0 125.024498 31.0 135.030304 24.0 135.045303 42.0 137.023499 13.0 145.029099 16.0 147.045395 17.0 149.024399 31.0 151.003601 35.0 151.0401 147.0 152.011505 145.0 153.019302 559.0 154.023407 47.0 155.024094 29.0 161.024506 26.0 163.040405 32.0 175.0401 33.0 177.019608 13.0 178.998001 21.0 179.034805 34.0 181.050598 196.0 253.072098 27.0 271.023987 74.0 287.019897 39.0 297.061615 430.0 315.072296 520.0 316.023102 85.0 316.075287 65.0 317.030212 18.0 317.076996 81.0 357.083588 42.0 479.081207 178.0 479.122711 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338872 PEPMASS=1339.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1190.5701 Da; putative annotation: 3-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-xylopyranosyl-(1->4)-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-1-O-((2.beta.,3.beta.,5.Xi.,6.beta.,9.Xi.)-3-(.beta.-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl)-.alpha.-L-arabinopyranose; putative formula: C57H90O26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338872 SCANS=17333 52.464001 141.0 54.363899 154.0 57.877201 165.0 59.012299 378.0 70.961502 161.0 71.012497 672.0 73.317299 158.0 83.267403 155.0 84.248001 174.0 85.028 389.0 89.023003 692.0 113.023201 999.0 124.346497 190.0 131.033798 691.0 141.969604 211.0 149.044205 400.0 173.087006 187.0 193.862595 213.0 193.882202 203.0 263.073395 246.0 337.115814 249.0 344.475189 194.0 432.643097 204.0 469.153412 260.0 506.866302 181.0 665.389587 292.0 923.171204 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338873 PEPMASS=736.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cer(d18:1_26:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]hexacosanamide (delta mass: 60.0724 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_43.POOL.3:scan:3397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338873 SCANS=17334 59.014301 20.0 237.222 62.0 263.237305 55.0 266.247711 10.0 268.263489 12.0 377.376709 121.0 394.40271 95.0 395.386108 73.0 420.418488 432.0 436.412292 72.0 628.631714 87.0 644.627686 95.0 646.64502 161.0 674.511475 15.0 676.656372 999.0 677.660522 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338874 PEPMASS=737.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 588.352 Da; putative annotation: N/A; putative formula: C41H49OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338874 SCANS=17335 53.453999 23.0 56.838501 26.0 57.0331 22.0 57.9743 20.0 58.004601 25.0 59.0126 157.0 62.289902 20.0 62.490002 24.0 64.560699 24.0 68.225197 80.0 71.012497 202.0 76.1399 20.0 85.028198 266.0 87.0439 228.0 89.023102 347.0 98.181198 22.0 101.059601 999.0 113.015297 39.0 113.023201 741.0 115.075203 144.0 125.0597 60.0 131.033905 874.0 143.070496 247.0 149.0439 41.0 155.070694 37.0 161.081802 25.0 173.081207 120.0 225.185593 220.0 233.1026 181.0 245.719696 20.0 246.950806 21.0 249.097702 31.0 310.167694 18.0 374.043396 20.0 441.103394 19.0 457.282715 91.0 559.34668 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338875 PEPMASS=242.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100703 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol (delta mass: 60.9801 Da; putative annotation: N/A; putative formula: H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338875 SCANS=17336 61.987999 553.0 71.013199 163.0 72.016701 68.0 72.976196 51.0 79.1091 58.0 85.000099 50.0 85.0289 71.0 89.023804 193.0 90.027298 107.0 101.023598 149.0 102.027199 133.0 120.038002 65.0 124.847801 54.0 142.911194 51.0 148.745499 60.0 157.911606 54.0 173.455902 108.0 173.464493 94.0 181.071304 438.0 182.074707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338876 PEPMASS=545.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 366.24 Da; putative annotation: N/A; putative formula: C21H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:11486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338876 SCANS=17337 59.0131 676.0 59.637299 157.0 59.760899 208.0 60.597198 164.0 61.742001 158.0 64.744904 205.0 67.9086 167.0 71.013298 697.0 82.547798 206.0 83.0504 219.0 87.008698 179.0 87.558899 206.0 89.024101 999.0 90.516502 188.0 91.9133 497.0 92.580597 178.0 94.769897 193.0 95.444901 179.0 97.8703 178.0 101.0243 972.0 103.6409 175.0 112.985703 602.0 113.024498 468.0 116.193604 199.0 119.035004 276.0 120.593498 241.0 131.034897 330.0 132.773499 197.0 146.2892 198.0 161.045807 414.0 168.818497 195.0 169.014297 326.0 179.056503 250.0 182.1483 197.0 195.066498 305.0 215.342499 210.0 364.163086 207.0 403.312195 213.0 431.135315 213.0 434.9375 242.0 463.579102 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338877 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:10270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338877 SCANS=17338 50.0854 100.0 59.013199 544.0 62.169601 113.0 71.013397 999.0 74.569504 121.0 74.671501 113.0 79.380096 127.0 83.013496 122.0 85.029198 379.0 86.393501 148.0 87.077003 146.0 87.613602 131.0 89.0242 249.0 92.097099 126.0 97.487099 110.0 99.008698 173.0 101.024399 674.0 104.6866 149.0 106.193001 120.0 113.024498 459.0 116.149399 132.0 128.487595 116.0 131.035202 169.0 135.765396 116.0 142.922302 127.0 161.045807 342.0 162.716507 132.0 165.019394 231.0 169.014404 121.0 180.042801 510.0 194.537598 132.0 195.066498 866.0 195.258896 122.0 225.077103 448.0 309.203796 150.0 324.100494 245.0 332.128815 123.0 339.123688 403.0 339.315094 136.0 340.126801 182.0 343.645691 133.0 355.17691 196.0 362.223785 131.0 387.203491 281.0 400.634094 136.0 414.377686 143.0 433.523102 136.0 483.534302 139.0 487.217712 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338878 PEPMASS=355.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 153.1229 Da; putative annotation: N/A; putative formula: C8H15N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338878 SCANS=17339 54.196701 14.0 57.2421 10.0 62.097 11.0 89.374397 11.0 90.634598 11.0 100.400398 11.0 112.802002 11.0 147.072998 13.0 171.102997 12.0 202.078796 999.0 203.082108 131.0 287.223907 72.0 293.214386 26.0 309.206207 28.0 311.222992 40.0 337.206085 13.0 355.191895 64.0 355.212006 62.0 355.248199 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338879 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 286.1219 Da; putative annotation: N/A; putative formula: C18H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F10:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338879 SCANS=17340 59.0131 867.0 59.067902 149.0 68.920197 176.0 71.013298 320.0 74.897102 163.0 84.8759 163.0 89.024101 999.0 99.008797 203.0 101.024399 318.0 118.924103 338.0 127.774902 162.0 127.850502 171.0 131.035004 226.0 136.241394 190.0 149.0457 513.0 172.445602 211.0 209.046005 229.0 217.248795 180.0 225.076996 372.0 228.1008 195.0 238.498093 226.0 405.983704 191.0 427.388397 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338880 PEPMASS=918.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 610.4478 Da; putative annotation: N/A; putative formula: C36H70O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338880 SCANS=17341 75.1325 69.0 79.928101 62.0 83.012901 82.0 87.007896 999.0 89.023804 145.0 101.023903 106.0 112.984497 389.0 113.023598 119.0 119.034302 144.0 126.054802 136.0 138.055206 81.0 142.050095 191.0 142.998505 65.0 143.034393 76.0 145.127197 68.0 154.050201 195.0 168.065201 85.0 170.045395 105.0 212.364197 499.0 212.388901 125.0 218.173004 61.0 290.087891 790.0 291.090302 180.0 305.051697 126.0 515.615295 80.0 747.540222 77.0 808.070618 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338881 PEPMASS=455.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 114.0305 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_13:scan:4274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338881 SCANS=17342 50.570702 18.0 59.012299 135.0 71.012299 113.0 77.444901 11.0 82.009697 10.0 85.027802 63.0 87.006897 17.0 89.022797 97.0 95.012199 23.0 101.022499 84.0 113.022797 247.0 123.895599 12.0 125.023003 49.0 143.033295 78.0 161.044006 122.0 163.058807 13.0 179.055405 23.0 201.496094 18.0 204.150696 12.0 305.08551 44.0 323.097198 999.0 455.138794 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338882 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338882 SCANS=17343 52.530602 76.0 54.459 61.0 59.012798 999.0 68.163696 69.0 69.033699 189.0 71.012703 143.0 72.0924 75.0 74.023399 73.0 74.914497 65.0 82.0298 69.0 85.028603 111.0 87.0075 70.0 89.023399 543.0 92.339798 63.0 97.028603 270.0 99.007698 262.0 101.0233 179.0 113.023804 121.0 127.040199 143.0 127.050499 143.0 129.018707 310.0 141.018707 277.0 159.0298 112.0 161.044998 84.0 163.060303 576.0 177.039993 82.0 201.040207 535.0 222.099106 96.0 225.141006 77.0 250.515396 77.0 251.113907 286.0 255.135895 121.0 265.107086 98.0 279.148193 426.0 297.062714 79.0 297.134186 84.0 297.156006 287.0 297.195496 204.0 297.241913 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338883 PEPMASS=194.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethylvanillin (delta mass: 28.9892 Da; putative annotation: N/A; putative formula: H-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200518_neg_1:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338883 SCANS=17344 82.0047 11.0 88.563599 10.0 92.0252 90.0 93.033096 39.0 95.012398 154.0 96.958603 13.0 108.020203 735.0 109.028198 23.0 120.020203 44.0 121.028099 17.0 123.0075 15.0 124.015198 58.0 125.023003 10.0 134.0233 12.0 136.015305 399.0 137.023102 384.0 147.0439 639.0 148.039398 14.0 148.051102 12.0 149.023102 35.0 151.026093 23.0 162.018799 16.0 164.046906 105.0 179.021393 200.0 193.992401 20.0 194.044998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338884 PEPMASS=698.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 519.501 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC45:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338884 SCANS=17345 53.736099 78.0 58.565201 79.0 59.012199 558.0 61.9869 159.0 62.401699 78.0 66.499199 76.0 68.673897 112.0 71.012299 511.0 89.022903 559.0 91.9049 172.0 101.023102 430.0 112.9692 99.0 112.983902 748.0 113.023003 137.0 119.0336 185.0 123.698997 103.0 133.572495 99.0 162.981796 96.0 198.983505 421.0 237.222107 167.0 255.2341 184.0 279.23291 186.0 282.039703 96.0 460.883514 112.0 536.507874 233.0 698.560425 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338885 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 45.1194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_12HRS_C_LIPID_021_NEG_24April17_Polaroid_HSST-T3-A923:scan:13826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338885 SCANS=17346 67.321602 278.0 183.445007 331.0 192.104599 432.0 197.281097 246.0 210.134003 999.0 237.217804 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338886 PEPMASS=274.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arg-Gly (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:8563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338886 SCANS=17347 58.040199 110.0 58.040401 193.0 58.0406 264.0 58.040798 221.0 58.041 130.0 73.040497 63.0 73.040802 58.0 74.023598 133.0 74.023903 401.0 74.0242 722.0 74.024597 999.0 74.024803 837.0 74.0252 498.0 74.025497 179.0 74.026604 67.0 84.009003 60.0 85.040398 58.0 85.040802 67.0 85.041199 54.0 98.060699 63.0 98.061203 69.0 98.0616 54.0 131.082199 53.0 131.082901 55.0 144.112503 152.0 144.113297 290.0 144.114105 423.0 144.114899 384.0 144.115799 234.0 144.116592 97.0 145.097702 57.0 145.098602 62.0 145.099396 51.0 177.902496 63.0 177.903595 59.0 188.102203 88.0 188.1035 136.0 188.104706 130.0 188.105896 78.0 213.097198 100.0 213.098694 169.0 213.100204 189.0 213.101593 128.0 213.103104 64.0 230.121597 63.0 230.123306 153.0 230.125 251.0 230.126602 267.0 230.128296 176.0 230.129898 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338887 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 164.1201 Da; putative annotation: N/A; putative formula: C11H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338887 SCANS=17348 57.0336 417.0 59.012798 601.0 71.013 122.0 72.992203 167.0 73.028503 268.0 75.007797 139.0 80.915901 98.0 83.049301 169.0 85.028603 188.0 87.007698 999.0 87.044296 110.0 89.023499 130.0 95.0494 153.0 97.028503 83.0 97.064903 361.0 99.044403 237.0 101.023598 119.0 109.065598 74.0 111.007698 127.0 111.044502 168.0 111.080902 70.0 113.023201 102.0 113.0597 258.0 115.038803 116.0 123.080803 80.0 125.059799 169.0 127.039398 202.0 127.0756 69.0 129.054993 132.0 137.059799 89.0 137.096405 105.0 139.076096 148.0 143.070801 232.0 153.054703 94.0 153.091003 83.0 155.070908 81.0 160.841705 93.0 181.122101 320.0 183.065308 86.0 183.105194 64.0 185.080994 85.0 191.1073 68.0 224.656601 89.0 225.113907 223.0 239.426697 67.0 269.103699 193.0 297.134796 103.0 341.162506 76.0 401.135895 75.0 401.179108 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338888 PEPMASS=529.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 186.1756 Da; putative annotation: N/A; putative formula: C15H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:12048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338888 SCANS=17349 56.128201 175.0 59.013199 398.0 71.013298 999.0 72.098396 204.0 81.3246 257.0 85.028999 299.0 88.7621 212.0 89.024101 737.0 89.344299 197.0 91.914497 438.0 96.720497 213.0 101.0242 742.0 105.0476 230.0 112.985802 282.0 113.024498 825.0 113.098396 253.0 117.993103 261.0 146.938705 368.0 190.928299 511.0 202.317993 258.0 203.182297 224.0 244.258102 225.0 251.201706 395.0 253.075806 244.0 278.577515 255.0 291.371002 252.0 292.492493 254.0 298.417786 250.0 327.11319 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338889 PEPMASS=208.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 54.9979 Da; putative annotation: N/A; putative formula: C2H2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:4633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338889 SCANS=17350 79.957802 45.0 87.009399 324.0 88.012703 155.0 89.013901 10.0 93.0354 397.0 94.038696 430.0 132.038803 10.0 135.0457 220.0 136.048599 639.0 137.024506 495.0 137.049301 16.0 138.027893 999.0 139.028595 61.0 161.044998 27.0 162.048004 117.0 164.042999 26.0 166.060898 54.0 180.036697 107.0 208.063705 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338890 PEPMASS=401.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 238.1569 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:06_AA_ester_V70_NMBHA_F2:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338890 SCANS=17351 59.013599 480.0 60.5522 105.0 61.258301 101.0 62.143002 99.0 71.013702 246.0 73.029297 255.0 82.667503 113.0 83.050201 145.0 89.0243 200.0 95.050003 117.0 99.044899 199.0 107.176102 104.0 107.650398 97.0 109.065903 131.0 112.598198 112.0 129.069397 106.0 129.876099 110.0 145.050598 999.0 155.071396 148.0 155.107193 126.0 157.050598 210.0 169.086594 186.0 177.160095 109.0 181.087708 224.0 185.081802 421.0 185.719101 108.0 207.0345 118.0 211.097504 120.0 214.102203 122.0 241.108704 111.0 301.129303 122.0 309.733887 119.0 401.219299 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338891 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_024:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338891 SCANS=17352 56.860901 341.0 57.0341 713.0 59.013302 999.0 71.013702 397.0 72.992798 784.0 73.028801 648.0 79.419296 393.0 83.049797 649.0 87.008499 629.0 97.028397 570.0 97.826797 361.0 109.064796 478.0 111.045197 520.0 121.0653 520.0 135.082199 541.0 137.059998 832.0 137.096603 753.0 163.075699 688.0 163.113205 541.0 165.056793 404.0 179.107803 382.0 207.102493 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338892 PEPMASS=764.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 505.4881 Da; putative annotation: N/A; putative formula: C32H64N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:26821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338892 SCANS=17353 78.959297 441.0 96.969902 99.0 241.012604 474.0 259.023193 185.0 584.445618 15.0 602.45752 28.0 764.51001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338893 PEPMASS=479.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DH8900000 - 40.0 eV (delta mass: 310.0836 Da; putative annotation: N/A; putative formula: C10H18N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:5069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338893 SCANS=17354 53.2342 61.0 59.012501 71.0 62.1283 31.0 64.144897 31.0 65.001801 72.0 67.017502 55.0 69.032997 45.0 71.012497 56.0 78.957603 253.0 83.012398 48.0 95.012497 65.0 97.028603 47.0 101.023102 39.0 107.012398 80.0 111.007401 51.0 112.494102 35.0 122.999001 46.0 123.006897 267.0 124.015297 428.0 125.023003 513.0 128.545303 34.0 139.002197 81.0 145.122803 35.0 151.002396 268.0 152.9944 64.0 157.3022 31.0 161.022797 110.0 168.005203 889.0 169.013 588.0 176.709396 35.0 227.033997 75.0 267.092712 42.0 271.024109 69.0 276.890991 34.0 295.617004 38.0 299.017914 202.0 314.041412 129.0 329.066406 52.0 374.042786 68.0 411.169891 74.0 418.033386 47.0 433.057007 106.0 435.238495 172.0 447.073486 242.0 464.074188 175.0 479.098511 999.0 479.223297 271.0 479.323792 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338894 PEPMASS=331.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 152.0238 Da; putative annotation: N/A; putative formula: C4H9O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338894 SCANS=17355 50.479599 51.0 58.147202 79.0 59.013199 241.0 66.823402 79.0 71.013397 333.0 85.029099 159.0 85.754204 73.0 89.0242 297.0 92.666702 78.0 99.397697 68.0 101.024101 78.0 107.013603 73.0 113.023697 103.0 119.034798 185.0 122.4478 79.0 125.024399 320.0 128.0466 92.0 139.003998 90.0 169.014404 260.0 179.056 319.0 192.832504 89.0 211.025299 88.0 215.961899 85.0 252.3582 76.0 271.045898 117.0 331.076111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338895 PEPMASS=299.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 120.042 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201908_SW_4566_neg:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338895 SCANS=17356 51.272701 49.0 54.903301 51.0 57.364601 60.0 59.013401 106.0 71.013397 94.0 77.669701 59.0 89.0242 427.0 90.451797 59.0 93.748001 54.0 99.2929 53.0 101.024399 381.0 113.0243 189.0 119.034897 139.0 129.393402 52.0 131.163803 60.0 143.034698 70.0 161.045502 327.0 163.653503 59.0 179.055801 106.0 195.564697 55.0 218.884995 85.0 220.200806 70.0 220.766296 62.0 253.092606 999.0 284.587006 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338896 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338896 SCANS=17357 52.951 287.0 57.0336 416.0 59.013401 629.0 65.039703 306.0 71.013 593.0 72.991997 999.0 73.028999 441.0 83.049301 805.0 85.028702 550.0 87.008102 776.0 89.0233 389.0 97.027802 422.0 99.044197 568.0 109.028999 406.0 127.038803 856.0 172.716202 266.0 246.7547 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338897 PEPMASS=221.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-threonic acid - 30.0 eV (delta mass: 86.0002 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338897 SCANS=17358 58.005402 38.0 59.013199 345.0 71.013397 198.0 72.992699 57.0 73.029099 23.0 87.0084 15.0 89.0242 999.0 93.864899 11.0 99.008698 22.0 100.171097 11.0 101.024498 13.0 103.0401 49.0 117.019402 483.0 135.029999 45.0 161.009293 28.0 221.010406 16.0 221.154999 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338898 PEPMASS=821.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 628.3652 Da; putative annotation: N/A; putative formula: C44H53O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338898 SCANS=17359 59.013699 276.0 59.734402 185.0 60.226601 201.0 67.431396 191.0 68.779999 188.0 70.4104 189.0 71.014 346.0 72.993202 434.0 73.730797 192.0 75.008797 580.0 79.637703 210.0 85.029602 439.0 93.2089 199.0 94.643501 202.0 103.003502 233.0 111.616997 215.0 112.2117 275.0 113.024803 999.0 113.028702 286.0 116.837303 194.0 145.1017 200.0 163.9189 242.0 168.170105 212.0 173.311096 245.0 193.035294 405.0 205.096405 214.0 207.839493 238.0 219.678604 350.0 219.688599 274.0 250.956604 258.0 288.587189 209.0 304.126709 265.0 380.636597 220.0 456.926514 223.0 482.074097 235.0 510.006012 207.0 588.770874 221.0 648.565613 216.0 778.409912 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338899 PEPMASS=1063.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.2344 Da; putative annotation: N/A; putative formula: C60H40O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338899 SCANS=17360 51.298302 122.0 51.797501 127.0 59.014099 219.0 63.1982 132.0 71.014099 385.0 72.993301 303.0 73.0299 344.0 73.205803 145.0 78.959396 243.0 83.013901 125.0 85.029999 376.0 87.009201 407.0 89.024696 207.0 97.029602 189.0 100.040604 290.0 101.024803 253.0 106.353104 143.0 108.379204 161.0 112.041298 188.0 113.025002 999.0 115.040398 231.0 126.056602 150.0 127.040802 232.0 131.035202 130.0 142.052002 288.0 143.034897 171.0 154.0522 336.0 161.047195 230.0 170.045502 213.0 186.249207 139.0 220.086105 159.0 243.559097 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338900 PEPMASS=545.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 176.0321 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338900 SCANS=17361 71.014099 66.0 80.9664 18.0 85.032097 54.0 131.034302 56.0 175.024399 244.0 193.035995 162.0 235.043304 30.0 309.049011 137.0 369.065613 355.0 369.093414 37.0 411.157898 79.0 485.082092 150.0 527.239014 335.0 527.280823 179.0 545.101074 999.0 545.154297 136.0 545.174683 91.0 545.218628 545.0 545.26239 45.0 545.293518 182.0 545.312073 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338901 PEPMASS=204.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 25.9239 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338901 SCANS=17362 56.994701 119.0 56.995098 170.0 56.995499 144.0 59.012001 144.0 59.012402 439.0 59.012901 760.0 59.013302 999.0 59.013699 782.0 59.014198 454.0 59.014599 146.0 59.023998 137.0 59.024399 195.0 59.024899 160.0 59.025299 88.0 71.012299 175.0 71.012901 311.0 71.013496 417.0 71.014 331.0 71.014603 190.0 73.028603 147.0 73.029198 172.0 73.0298 119.0 85.028397 126.0 85.029099 189.0 85.0299 177.0 85.030602 108.0 87.008301 85.0 87.009003 89.0 101.022598 91.0 101.023598 161.0 101.024597 199.0 101.025497 142.0 101.026497 75.0 113.025002 77.0 115.050598 99.0 115.051804 98.0 145.050293 79.0 145.051895 77.0 161.041702 171.0 161.043594 301.0 161.045502 391.0 161.047501 298.0 161.049393 168.0 187.058807 81.0 187.061203 98.0 187.063599 85.0 204.978607 161.0 204.9814 221.0 204.984207 186.0 204.986893 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338902 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol (delta mass: 350.2245 Da; putative annotation: N/A; putative formula: C24H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338902 SCANS=17363 147.0457 10.0 203.108902 11.0 215.112503 17.0 237.089401 11.0 239.1026 14.0 251.109207 77.0 293.162201 16.0 349.218811 999.0 350.222412 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338903 PEPMASS=303.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 87.0692 Da; putative annotation: N/A; putative formula: C4H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:20_b1t2_Pbt:scan:2161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338903 SCANS=17364 63.9837 18.0 66.504303 16.0 72.376701 19.0 86.060204 320.0 93.5271 17.0 101.851402 17.0 118.040604 45.0 119.049599 55.0 131.049805 67.0 138.367798 19.0 151.853607 19.0 157.053207 75.0 160.050903 136.0 172.076294 999.0 204.065704 22.0 232.237 23.0 259.120789 115.0 259.147797 42.0 303.136902 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338904 PEPMASS=371.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 180.0269 Da; putative annotation: N/A; putative formula: C5H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338904 SCANS=17365 51.169998 18.0 56.216801 20.0 57.033501 70.0 59.012798 162.0 60.514999 19.0 64.315498 23.0 71.012703 34.0 71.371002 17.0 85.028503 584.0 87.007698 53.0 89.023399 121.0 89.332603 18.0 101.0233 63.0 111.007698 55.0 113.023201 31.0 115.002602 41.0 119.033699 110.0 120.636299 19.0 121.403397 20.0 129.018295 375.0 130.3405 20.0 143.097702 19.0 143.323502 18.0 147.028793 117.0 149.424606 19.0 161.045105 23.0 171.742599 19.0 173.008301 60.0 179.055298 259.0 180.431396 20.0 191.018906 92.0 191.055298 862.0 217.176498 38.0 232.878494 18.0 284.115906 20.0 295.0672 28.0 303.511505 34.0 353.072205 131.0 371.083008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338905 PEPMASS=373.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338905 SCANS=17366 54.9734 11.0 59.012501 70.0 66.427696 11.0 67.613701 12.0 81.135696 14.0 98.127998 12.0 108.0205 50.0 109.027702 13.0 121.028198 24.0 122.036102 54.0 146.960098 31.0 148.050995 16.0 174.955399 155.0 191.107193 162.0 194.406204 14.0 285.148499 17.0 313.144714 999.0 332.982391 14.0 373.165405 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338906 PEPMASS=727.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 566.3463 Da; putative annotation: N/A; putative formula: C24H50N6O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338906 SCANS=17367 59.012299 436.0 60.938801 44.0 63.3242 38.0 67.022697 48.0 71.012299 969.0 71.015999 80.0 71.608002 41.0 73.027802 347.0 74.2575 44.0 74.721703 44.0 75.560997 42.0 83.012398 127.0 84.000397 51.0 85.028099 396.0 89.023003 107.0 91.864304 70.0 99.007401 130.0 101.022903 999.0 112.9842 77.0 113.023003 613.0 115.074203 58.0 129.090698 66.0 137.058899 65.0 140.186493 51.0 159.028702 82.0 161.044205 266.0 173.117599 64.0 189.018997 48.0 261.424713 48.0 288.2948 56.0 371.226196 56.0 387.25119 64.0 402.326691 52.0 471.567688 55.0 501.318787 68.0 635.732422 57.0 663.375977 599.0 681.387878 390.0 695.839172 61.0 725.449707 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338907 PEPMASS=509.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 168.151 Da; putative annotation: N/A; putative formula: C11H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338907 SCANS=17368 55.030701 12.0 59.012501 62.0 61.478001 11.0 67.624603 12.0 71.012398 94.0 73.028099 27.0 73.878799 11.0 83.012398 18.0 83.229301 12.0 85.028198 30.0 87.007401 266.0 89.023003 84.0 101.023003 293.0 113.023201 57.0 119.033997 41.0 125.023003 27.0 143.033401 80.0 146.960098 23.0 161.044098 29.0 174.955399 130.0 179.056107 15.0 185.153793 999.0 199.170303 13.0 304.914307 60.0 323.098114 232.0 341.110687 14.0 417.646393 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338908 PEPMASS=491.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 289.1414 Da; putative annotation: N/A; putative formula: C17H24NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338908 SCANS=17369 59.014 15.0 61.988499 16.0 67.581802 11.0 68.990997 14.0 70.772697 12.0 73.029404 21.0 87.044998 12.0 95.865402 13.0 122.561897 11.0 152.474899 14.0 152.990295 12.0 153.041504 13.0 171.034607 13.0 179.214905 12.0 194.852707 12.0 202.078796 999.0 203.082504 104.0 229.583496 13.0 264.287994 13.0 327.195587 15.0 371.223907 24.0 403.21701 16.0 403.251007 18.0 415.178802 17.0 415.20929 22.0 415.244812 15.0 429.261902 14.0 447.201996 27.0 447.241791 49.0 447.275787 16.0 459.204987 24.0 491.150391 27.0 491.189514 136.0 491.22879 288.0 491.268005 163.0 491.30719 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338909 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 305.1362 Da; putative annotation: N/A; putative formula: C19H19N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338909 SCANS=17370 56.358299 13.0 56.3624 13.0 62.237301 11.0 69.394402 11.0 73.0298 31.0 73.335602 10.0 87.008904 13.0 104.367104 12.0 126.905502 13.0 152.541504 14.0 152.585602 12.0 152.593506 14.0 152.6297 12.0 161.083603 11.0 202.078705 999.0 203.082504 154.0 207.273605 13.0 387.215698 28.0 394.477905 12.0 399.17981 13.0 431.205902 33.0 431.2435 14.0 461.177887 14.0 463.199585 20.0 463.235504 51.0 463.271515 24.0 475.197113 38.0 507.144409 24.0 507.185608 68.0 507.219788 256.0 507.260986 177.0 507.295288 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338910 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 166.048 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338910 SCANS=17371 53.903099 32.0 55.9617 31.0 59.012501 167.0 59.150501 27.0 59.417 34.0 61.987 288.0 62.9021 29.0 65.048897 24.0 68.411201 33.0 71.012398 144.0 73.027901 32.0 76.109497 33.0 85.028 168.0 87.007301 58.0 89.023003 181.0 92.777 38.0 93.0336 41.0 96.958603 60.0 101.023102 127.0 113.023102 104.0 115.889099 35.0 131.0336 103.0 136.237595 35.0 149.044006 74.0 179.055298 48.0 181.069901 64.0 191.055298 999.0 192.058899 81.0 223.808395 44.0 266.523987 35.0 301.281097 35.0 349.848389 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338911 PEPMASS=903.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 562.2794 Da; putative annotation: N/A; putative formula: C31H38N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8218:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338911 SCANS=17372 71.015099 75.0 89.023201 156.0 97.029999 54.0 99.009003 140.0 101.021797 326.0 107.021202 62.0 111.017197 115.0 112.983498 56.0 113.0261 333.0 113.985199 51.0 119.0373 313.0 121.028198 57.0 125.023804 154.0 131.0345 113.0 137.0233 115.0 144.041397 93.0 149.042892 62.0 150.691895 56.0 161.027802 77.0 161.046494 202.0 165.018494 55.0 173.040695 72.0 174.955399 110.0 179.056503 384.0 187.296402 37.0 221.065994 328.0 241.044601 57.0 245.067505 207.0 263.07901 214.0 300.155304 46.0 323.099487 384.0 341.110413 62.0 341.144287 100.0 349.113892 44.0 371.222992 52.0 383.115387 381.0 398.904999 29.0 472.927704 89.0 489.135803 37.0 589.981384 85.0 637.243774 39.0 677.303772 46.0 685.948303 78.0 695.332275 241.0 696.324524 35.0 698.326111 38.0 827.377686 34.0 857.390625 999.0 857.474915 75.0 858.388672 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338912 PEPMASS=377.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 175.1096 Da; putative annotation: N/A; putative formula: C10H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:3487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338912 SCANS=17373 52.998501 11.0 57.8624 11.0 65.959 12.0 68.792603 16.0 73.029404 20.0 78.925797 11.0 80.727402 13.0 100.029999 11.0 100.744797 11.0 202.078705 999.0 203.082306 139.0 257.190308 14.0 257.61911 12.0 289.21759 15.0 290.078613 12.0 301.181213 35.0 303.12619 13.0 333.172913 16.0 333.205597 49.0 335.621002 12.0 345.171509 27.0 376.197113 11.0 377.136108 10.0 377.162506 96.0 377.197693 346.0 377.232788 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338913 PEPMASS=419.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 106.0492 Da; putative annotation: N/A; putative formula: CH6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d14:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338913 SCANS=17374 66.296204 113.0 70.056602 118.0 79.745499 127.0 86.988403 116.0 87.708099 132.0 91.607697 146.0 93.033401 191.0 146.789597 142.0 154.209 144.0 200.068893 263.0 218.079697 279.0 305.818787 157.0 308.040497 135.0 313.153015 999.0 325.154297 390.0 325.425201 136.0 341.441986 162.0 354.958893 154.0 419.199188 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338914 PEPMASS=213.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYPHENYLACETATE (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338914 SCANS=17375 55.0219 223.0 57.034801 151.0 58.489799 77.0 59.014801 999.0 67.018097 164.0 109.0308 418.0 123.046997 222.0 127.040604 564.0 151.037598 615.0 153.019699 371.0 169.066299 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338915 PEPMASS=665.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 182.0126 Da; putative annotation: N/A; putative formula: C3H2N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338915 SCANS=17376 55.501701 126.0 55.993301 105.0 59.584801 103.0 61.1479 101.0 62.107899 97.0 71.093002 115.0 75.0541 102.0 75.273903 114.0 82.905998 110.0 91.913696 241.0 109.302299 137.0 125.024597 259.0 145.0298 189.0 163.040405 129.0 168.007004 139.0 169.014496 999.0 211.024597 191.0 271.0466 266.0 273.004395 181.0 300.998108 189.0 305.030701 288.0 313.05661 349.0 465.067291 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338916 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 57.0102 Da; putative annotation: N/A; putative formula: C2H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:3841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338916 SCANS=17377 52.1586 236.0 81.0345 333.0 99.044998 302.0 110.0168 230.0 121.132004 253.0 123.045197 999.0 167.034393 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338917 PEPMASS=1165.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1004.52 Da; putative annotation: N/A; putative formula: C42H80N6O19S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338917 SCANS=17378 83.012802 32.0 85.028397 180.0 87.007698 40.0 89.023399 394.0 89.029701 11.0 95.012802 100.0 97.028503 41.0 99.007698 27.0 101.023399 414.0 101.721497 15.0 113.023399 597.0 119.034103 53.0 124.015701 106.0 125.023399 96.0 131.034103 64.0 142.026306 20.0 143.034195 96.0 149.044693 67.0 161.0289 18.0 161.033295 17.0 161.0448 999.0 167.0345 18.0 179.055893 52.0 220.947693 41.0 259.081512 11.0 287.077789 22.0 305.087311 10.0 323.098999 75.0 459.349091 22.0 555.370789 29.0 567.36438 43.0 621.402222 13.0 735.439819 17.0 747.434021 10.0 753.44281 88.0 765.446106 32.0 783.450989 17.0 897.485718 76.0 915.498108 341.0 957.504883 82.0 1059.541504 66.0 1077.553955 74.0 1119.568359 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338918 PEPMASS=1259.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1080.6292 Da; putative annotation: N/A; putative formula: C50H96O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338918 SCANS=17379 59.014301 150.0 59.658798 130.0 64.811897 185.0 71.014297 604.0 87.009201 560.0 89.025002 614.0 101.025002 703.0 113.025002 482.0 119.035599 163.0 125.025299 479.0 131.035599 151.0 143.035706 218.0 154.345001 146.0 161.0466 341.0 179.056595 340.0 221.067795 445.0 277.218506 872.0 365.108398 145.0 383.121002 407.0 397.137695 168.0 541.188171 155.0 559.188477 398.0 624.681702 156.0 703.232971 633.0 721.237793 999.0 739.256287 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338919 PEPMASS=731.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 570.4866 Da; putative annotation: N/A; putative formula: C35H70OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338919 SCANS=17380 59.012199 113.0 71.012001 48.0 73.027802 67.0 76.0448 42.0 81.415398 36.0 85.027702 54.0 101.023102 216.0 107.121399 43.0 113.023003 177.0 129.301697 41.0 161.044098 298.0 227.201004 999.0 241.217804 79.0 241.989197 42.0 255.232697 521.0 341.019592 45.0 380.274811 44.0 406.200104 45.0 447.297791 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338920 PEPMASS=435.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of glutathione CollisionEnergy:102040 (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV1_1:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338920 SCANS=17381 58.028301 28.0 66.445503 21.0 74.023399 43.0 75.497902 18.0 78.957397 20.0 86.022903 38.0 90.000099 25.0 99.054703 35.0 125.0336 20.0 127.0495 60.0 128.0345 999.0 141.066193 37.0 143.044693 435.0 145.060104 128.0 146.0448 89.0 153.066101 93.0 158.924805 26.0 160.005798 147.0 167.044998 66.0 170.031296 19.0 171.041 41.0 177.032898 61.0 179.0448 153.0 185.055405 127.0 192.077805 19.0 195.076706 26.0 197.055603 82.0 210.086594 255.0 211.089493 23.0 213.087494 18.0 228.098801 38.0 239.065994 46.0 242.077805 29.0 252.099396 25.0 254.077698 350.0 272.088104 237.0 277.132812 21.0 288.065613 95.0 296.090515 20.0 306.078003 263.0 314.100586 34.0 321.116913 29.0 328.049713 26.0 339.131012 107.0 365.112396 41.0 383.122894 64.0 399.098999 83.0 401.131805 40.0 417.108612 54.0 435.114105 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338921 PEPMASS=292.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 89.9953 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338921 SCANS=17382 52.467899 11.0 56.229599 12.0 57.814899 12.0 69.117104 14.0 72.361 14.0 77.109497 14.0 82.0299 37.0 89.154198 12.0 100.040901 15.0 106.752701 11.0 127.004402 21.0 130.981796 11.0 131.892593 17.0 141.517899 14.0 143.7798 12.0 147.045303 23.0 152.695496 15.0 164.072098 49.0 184.076599 25.0 186.092697 13.0 202.078705 999.0 203.082596 182.0 216.682907 12.0 219.528702 12.0 230.083405 51.0 233.204498 12.0 246.076996 191.0 248.0961 13.0 260.952087 16.0 274.072296 120.0 284.943787 18.0 292.063812 20.0 292.082886 56.0 292.117798 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338922 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096831_n:scan:151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338922 SCANS=17383 59.012402 176.0 69.033096 79.0 71.012299 285.0 72.9916 982.0 73.027901 270.0 75.007301 130.0 81.032997 94.0 83.012199 134.0 83.048698 97.0 85.028 369.0 87.007202 299.0 96.958603 999.0 97.028 254.0 99.0075 277.0 99.043701 112.0 101.023003 762.0 103.002197 77.0 109.028099 289.0 111.007401 260.0 111.0438 145.0 113.023102 242.0 115.002296 271.0 115.038597 78.0 117.017899 111.0 123.0439 227.0 125.023201 257.0 127.002098 85.0 127.039001 307.0 129.017899 219.0 129.037704 89.0 131.0336 101.0 132.029205 191.0 133.012894 297.0 136.939407 91.0 139.002304 156.0 141.017899 150.0 143.033295 85.0 152.917007 89.0 159.029404 78.0 164.416397 86.0 171.028702 172.0 175.040207 98.0 201.057205 102.0 205.048904 87.0 231.029297 78.0 248.901398 150.0 273.040588 144.0 290.889496 168.0 291.045013 442.0 291.07309 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338923 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of b-Orcinolcarboxylic acid (delta mass: 30.0102 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_aH2O_NEG_1:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338923 SCANS=17384 52.896198 182.0 58.700298 168.0 59.013 370.0 61.417198 165.0 72.336601 162.0 85.028198 166.0 93.418701 188.0 109.064903 200.0 119.610298 150.0 123.045097 276.0 123.080704 817.0 136.015594 388.0 148.016296 457.0 149.0616 154.0 151.038605 877.0 153.031494 181.0 153.054703 473.0 163.039001 795.0 167.069901 970.0 181.049896 866.0 208.007401 159.0 211.060104 999.0 211.096893 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338924 PEPMASS=185.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 16.0593 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338924 SCANS=17385 63.148399 11.0 64.194199 11.0 68.016403 56.0 71.737999 11.0 80.235397 10.0 85.875099 13.0 86.0355 14.0 96.0392 18.0 96.685799 13.0 99.030899 18.0 113.046097 11.0 113.515198 12.0 114.048798 22.0 116.797302 12.0 116.928802 12.0 126.036301 147.0 128.028397 28.0 138.031799 116.0 138.040802 20.0 139.044205 288.0 140.047699 999.0 141.043106 13.0 141.059998 60.0 142.044098 18.0 142.062805 162.0 143.047195 28.0 154.026993 23.0 167.177902 11.0 168.042206 103.0 169.0457 348.0 169.069504 48.0 170.045303 126.0 184.066101 28.0 184.092499 45.0 185.069 281.0 185.096298 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338925 PEPMASS=567.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 374.1534 Da; putative annotation: N/A; putative formula: C12H26N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC4_neg:scan:4372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338925 SCANS=17386 117.036003 19.0 123.0457 27.0 125.024696 25.0 134.037506 492.0 135.041595 34.0 136.041107 25.0 149.018494 19.0 149.061905 128.0 150.027206 18.0 151.042007 28.0 160.014206 36.0 162.032394 29.0 175.040405 83.0 176.047302 31.0 192.043106 20.0 193.050507 999.0 194.054596 85.0 195.065308 50.0 207.069397 21.0 311.174896 18.0 518.304688 21.0 520.197876 96.0 521.241272 23.0 565.226318 23.0 567.186707 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338926 PEPMASS=210.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 100.0152 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338926 SCANS=17387 50.115101 241.0 71.376701 244.0 83.051804 282.0 92.215599 311.0 110.023598 376.0 122.059799 999.0 124.001999 270.0 138.054596 848.0 140.059494 332.0 153.983002 292.0 166.049393 973.0 210.039993 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338927 PEPMASS=186.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 34.9629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338927 SCANS=17388 71.014198 563.0 75.709503 80.0 78.959396 98.0 80.051102 158.0 84.045898 85.0 84.637299 86.0 85.0299 101.0 85.121101 72.0 88.041199 668.0 89.0252 541.0 98.025597 116.0 98.062599 92.0 101.025597 619.0 103.372597 86.0 114.057602 131.0 114.598396 93.0 115.077599 562.0 116.537102 86.0 124.041298 518.0 124.1138 377.0 125.098396 154.0 125.384903 98.0 127.053001 101.0 128.035904 999.0 131.035294 91.0 138.868805 85.0 142.050797 130.0 142.066101 225.0 142.087296 839.0 143.119202 124.0 145.014008 144.0 149.045105 137.0 151.060806 485.0 168.029099 129.0 186.024399 104.0 186.039703 425.0 186.076202 400.0 186.112106 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338928 PEPMASS=361.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabigerol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A5_149:scan:2725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338928 SCANS=17389 136.052795 51.0 149.061096 14.0 177.128601 26.0 179.106598 21.0 191.107605 67.0 192.115494 48.0 205.123001 11.0 315.233093 999.0 334.265808 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338929 PEPMASS=272.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 53.9809 Da; putative annotation: N/A; putative formula: CH-1N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-5:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338929 SCANS=17390 60.372398 18.0 74.952202 11.0 87.923599 20.0 90.947197 143.0 90.969803 25.0 100.075401 16.0 103.918602 41.0 104.926498 144.0 105.934303 16.0 106.942101 19.0 115.942497 12.0 116.070099 12.0 118.964798 40.0 123.944901 15.0 134.937195 14.0 134.959702 11.0 146.960007 56.0 148.940796 12.0 156.0103 38.0 172.006195 11.0 172.060303 20.0 174.0215 25.0 199.971497 16.0 200.0009 56.0 216.018295 489.0 218.033997 999.0 227.996506 175.0 228.018494 32.0 229.997696 15.0 244.013702 20.0 262.023987 12.0 272.009796 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338930 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 60.01 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338930 SCANS=17391 56.862499 139.0 57.033001 241.0 59.012501 914.0 71.012398 554.0 72.991501 158.0 75.007301 492.0 85.027901 999.0 85.782204 186.0 87.007401 329.0 89.022903 186.0 95.012398 487.0 98.983803 151.0 99.007401 549.0 102.754402 164.0 110.514198 156.0 113.023102 947.0 115.001999 179.0 123.043404 172.0 144.552094 193.0 148.052002 311.0 163.075302 386.0 184.201294 173.0 192.078705 600.0 207.1017 971.0 222.660507 170.0 235.301193 171.0 251.056198 452.0 251.093094 294.0 363.537903 176.0 427.127106 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338931 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 114.0679 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338931 SCANS=17392 59.016399 196.0 59.026299 84.0 71.016296 230.0 85.067497 202.0 89.024498 275.0 89.064499 103.0 101.024101 366.0 113.024002 155.0 119.037102 239.0 131.035004 499.0 131.072495 999.0 143.043793 305.0 149.044601 400.0 161.044495 185.0 179.055405 49.0 191.055893 881.0 221.069397 840.0 455.184387 854.0 455.199707 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338932 PEPMASS=321.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthotoxol (delta mass: 120.0217 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338932 SCANS=17393 145.029694 30.0 201.019699 999.0 233.061096 65.0 249.056107 80.0 277.050812 19.0 277.144714 15.0 321.040985 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338933 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 192.0636 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338933 SCANS=17394 59.012299 34.0 61.4324 28.0 71.349701 63.0 78.374702 32.0 79.391098 27.0 82.400597 27.0 96.781502 26.0 121.027901 43.0 147.043793 75.0 163.038803 54.0 173.022598 36.0 174.030594 59.0 175.0383 189.0 176.0466 98.0 176.410995 29.0 189.054306 49.0 190.062607 152.0 191.069901 86.0 193.049301 54.0 205.085907 74.0 208.073303 75.0 344.123596 27.0 359.149597 999.0 534.721985 30.0 545.045288 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338934 PEPMASS=188.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 44.0922 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338934 SCANS=17395 128.116302 12.0 142.131699 23.0 143.050201 104.0 144.053696 999.0 144.092804 23.0 170.126694 11.0 188.018097 11.0 188.043701 238.0 188.072098 23.0 188.108505 18.0 188.137497 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338935 PEPMASS=687.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 508.1589 Da; putative annotation: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C24H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338935 SCANS=17396 56.653599 64.0 59.0126 529.0 59.778599 71.0 69.033203 345.0 69.535599 74.0 71.012703 212.0 80.884903 107.0 88.459503 80.0 89.023399 182.0 101.023201 241.0 113.023804 133.0 116.926697 86.0 119.034203 120.0 121.064598 501.0 135.582794 83.0 136.285202 82.0 139.003098 170.0 139.075104 88.0 142.140701 81.0 149.023407 102.0 165.055099 263.0 171.857101 100.0 191.914307 93.0 195.066299 189.0 209.0448 193.0 252.375 88.0 319.118988 139.0 389.108093 172.0 519.113525 89.0 525.161377 999.0 542.118896 89.0 630.956482 126.0 676.120483 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338936 PEPMASS=388.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 129.0443 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338936 SCANS=17397 78.962196 81.0 96.968498 713.0 102.0569 144.0 102.069801 26.0 128.035995 455.0 138.979507 185.0 144.063095 31.0 146.044403 999.0 168.987106 136.0 170.042496 221.0 188.050705 36.0 199.002899 221.0 200.058304 404.0 272.081299 194.0 290.083313 200.0 370.059387 301.0 388.069489 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338937 PEPMASS=344.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 165.0423 Da; putative annotation: 4-Pyridoxic acid; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338937 SCANS=17398 59.016899 455.0 59.023602 99.0 59.0317 119.0 71.015404 369.0 73.032097 88.0 85.0299 238.0 89.026001 146.0 96.959297 381.0 101.023003 129.0 108.044701 268.0 120.044403 367.0 122.060799 342.0 136.039902 120.0 138.054794 999.0 164.040497 528.0 181.077393 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338938 PEPMASS=821.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 672.4093 Da; putative annotation: N/A; putative formula: C36H64O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338938 SCANS=17399 57.220501 51.0 59.012501 145.0 61.6982 54.0 67.610397 420.0 71.012398 184.0 85.028 220.0 87.043999 201.0 89.023003 240.0 97.005898 113.0 101.059601 999.0 113.0233 521.0 115.075104 133.0 116.927399 189.0 131.033905 497.0 143.070099 110.0 173.080704 78.0 225.185303 109.0 233.102203 148.0 253.216797 95.0 463.318512 57.0 821.513428 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338939 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P81:scan:19708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338939 SCANS=17400 101.6586 39.0 113.027397 457.0 119.0364 258.0 143.378204 39.0 149.044098 445.0 161.044006 523.0 161.046005 464.0 179.056793 340.0 268.004791 238.0 289.068298 254.0 295.197998 125.0 311.006897 199.0 341.088593 367.0 341.091614 261.0 341.109192 39.0 341.112091 999.0 341.115112 140.0 342.104797 507.0 342.110687 308.0 367.91449 371.0 375.2966 152.0 385.065308 418.0 431.080688 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338940 PEPMASS=411.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 218.0413 Da; putative annotation: N/A; putative formula: C5H2N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338940 SCANS=17401 46.8736 115.0 47.4123 116.0 59.014301 261.0 71.014099 153.0 72.993599 193.0 75.009003 315.0 113.024597 215.0 129.019699 141.0 131.033997 114.0 193.036499 999.0 195.0522 987.0 411.081085 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338941 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 226.0843 Da; putative annotation: N/A; putative formula: C11H14O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B8:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338941 SCANS=17402 51.218399 93.0 52.7621 78.0 52.911098 95.0 59.3592 88.0 64.168999 81.0 79.793999 87.0 84.923599 105.0 121.029198 99.0 134.727402 122.0 153.056 143.0 165.019501 174.0 179.035507 106.0 180.043106 546.0 182.022507 421.0 195.065903 999.0 197.045395 795.0 202.273895 93.0 225.076996 562.0 245.910995 103.0 266.283508 112.0 357.871796 117.0 399.111206 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338942 PEPMASS=885.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 736.2654 Da; putative annotation: N/A; putative formula: C43H40N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338942 SCANS=17403 65.851997 328.0 71.012901 848.0 89.022903 388.0 101.023102 535.0 101.710403 381.0 113.023598 473.0 131.034103 738.0 175.039001 748.0 193.049805 999.0 265.071411 873.0 325.093414 873.0 409.538696 354.0 417.151703 390.0 608.487793 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338943 PEPMASS=473.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 294.0294 Da; putative annotation: N/A; putative formula: C13H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338943 SCANS=17404 55.400398 145.0 59.013802 638.0 62.448399 168.0 64.620003 180.0 69.924004 161.0 70.886002 169.0 71.014 999.0 73.029503 171.0 78.959 326.0 85.029404 387.0 85.134598 169.0 89.024597 239.0 89.5168 155.0 90.528297 160.0 97.0298 231.0 101.024498 712.0 101.354599 154.0 113.024498 390.0 119.034798 199.0 127.713402 150.0 137.795898 168.0 161.045593 386.0 215.079895 326.0 215.100296 216.0 245.323303 175.0 304.816315 383.0 473.084503 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338944 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338944 SCANS=17405 117.033699 29.0 118.029099 14.0 143.049393 29.0 158.060394 999.0 161.060394 14.0 170.060593 200.0 188.071198 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338945 PEPMASS=360.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 179.9003 Da; putative annotation: N/A; putative formula: C3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_13_EMR_04_55_TC_Hilic_neg-EMR_04_55_TC:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338945 SCANS=17406 59.016399 69.0 93.035202 87.0 101.024902 36.0 119.035599 217.0 119.049896 79.0 151.064499 44.0 163.044998 162.0 164.036499 23.0 164.049103 23.0 180.066803 999.0 180.076706 24.0 180.080795 49.0 181.069702 704.0 198.953506 76.0 214.915207 93.0 221.094101 148.0 232.921097 331.0 246.999207 57.0 264.976715 265.0 265.121796 29.0 265.143311 265.0 306.939911 95.0 360.966888 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338946 PEPMASS=537.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.1004 Da; putative annotation: N/A; putative formula: C16H23O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098478_n:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338946 SCANS=17407 54.264999 120.0 59.012299 999.0 71.012299 655.0 84.510902 125.0 87.078903 145.0 89.022797 555.0 101.022903 565.0 113.711197 134.0 119.0336 299.0 125.023003 210.0 141.783707 130.0 357.098114 774.0 374.615509 140.0 385.562103 190.0 434.933014 142.0 458.930695 138.0 537.167603 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338947 PEPMASS=168.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 1.9272 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:10992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338947 SCANS=17408 57.0331 15.0 59.012402 24.0 61.987 326.0 65.0019 30.0 76.968697 10.0 79.956001 11.0 81.033203 180.0 82.036598 21.0 82.952797 278.0 83.012497 84.0 84.0158 14.0 84.949898 140.0 95.049004 26.0 101.059601 16.0 102.955498 28.0 106.065002 25.0 107.012398 21.0 110.933403 11.0 110.974503 243.0 123.043999 999.0 124.047401 164.0 125.023399 90.0 125.049202 15.0 138.928101 71.0 138.951202 39.0 140.924103 30.0 151.002594 35.0 152.006699 13.0 152.916504 28.0 154.946396 349.0 155.945908 25.0 156.942398 14.0 167.034103 858.0 167.903397 13.0 168.037399 165.0 168.835007 23.0 168.962204 407.0 169.013702 17.0 169.039093 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338948 PEPMASS=234.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 39.9481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338948 SCANS=17409 55.017899 18.0 59.012901 116.0 69.033699 11.0 71.012901 48.0 72.991997 22.0 73.028503 41.0 75.007797 298.0 81.0336 14.0 83.012901 32.0 83.049103 10.0 85.028603 70.0 87.007797 95.0 87.044098 19.0 89.023399 23.0 92.927101 92.0 97.028702 22.0 99.007698 52.0 99.0439 22.0 101.0233 56.0 111.044296 13.0 113.023697 13.0 115.039101 46.0 117.018204 36.0 131.034393 13.0 143.034103 21.0 145.013596 42.0 159.029495 12.0 162.892899 13.0 176.899994 46.0 177.039902 999.0 177.075104 23.0 217.072006 10.0 219.978394 12.0 220.005096 16.0 234.999405 73.0 235.082199 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338949 PEPMASS=323.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338949 SCANS=17410 55.018101 55.0 57.033798 77.0 59.0131 252.0 69.033997 57.0 71.013199 458.0 72.9925 190.0 73.028801 124.0 75.008102 168.0 81.033997 46.0 83.013298 55.0 85.028999 324.0 87.008301 805.0 89.024101 41.0 95.013496 32.0 97.029198 83.0 99.0084 112.0 99.0448 52.0 101.024101 124.0 103.003403 94.0 109.029404 57.0 111.008598 111.0 111.045197 39.0 113.0243 192.0 115.003403 256.0 125.0242 73.0 127.003601 30.0 127.0401 73.0 129.019302 185.0 131.034698 76.0 135.029694 91.0 139.039703 42.0 141.019196 160.0 142.998398 40.0 143.034607 25.0 147.029907 68.0 153.019196 102.0 159.029495 45.0 161.009201 85.0 165.040207 133.0 171.030396 86.0 175.024704 719.0 183.029907 31.0 189.040405 53.0 201.041199 73.0 205.035004 44.0 213.040497 36.0 233.029907 59.0 243.051102 32.0 305.051605 65.0 323.062195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338950 PEPMASS=770.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 591.5582 Da; putative annotation: N/A; putative formula: C38H73NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N3:scan:14225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338950 SCANS=17411 59.013199 203.0 59.015598 108.0 71.012703 72.0 89.023903 392.0 89.025803 139.0 89.027702 88.0 101.023003 124.0 113.023102 79.0 119.033401 299.0 119.037804 81.0 161.044098 70.0 179.054703 123.0 179.057404 151.0 280.26239 92.0 281.283112 112.0 590.553284 472.0 590.570618 98.0 608.55603 314.0 608.560974 386.0 608.565979 384.0 608.576111 133.0 608.588684 98.0 770.613525 999.0 770.641785 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338951 PEPMASS=767.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 606.2375 Da; putative annotation: N/A; putative formula: C37H38N2O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338951 SCANS=17412 55.017601 195.0 58.004601 86.0 59.012501 313.0 68.384003 45.0 68.387703 54.0 68.996696 55.0 69.033096 67.0 71.012497 919.0 73.028198 448.0 79.017502 68.0 81.033096 63.0 83.012497 550.0 85.028099 188.0 85.999397 63.0 87.007301 96.0 89.022797 69.0 95.012604 145.0 97.028297 361.0 99.0075 418.0 101.023102 762.0 109.028198 68.0 113.023201 404.0 115.038902 367.0 119.0336 49.0 124.015198 48.0 125.023201 295.0 127.038696 44.0 137.0233 64.0 139.038803 96.0 143.033905 218.0 149.025803 44.0 157.049698 85.0 161.044693 999.0 175.060699 160.0 235.082108 374.0 249.097 131.0 291.108307 351.0 305.124207 87.0 411.149597 51.0 425.165405 46.0 467.176208 101.0 545.205688 97.0 559.223328 206.0 601.240784 127.0 629.226685 90.0 643.245605 512.0 647.239319 54.0 661.255981 456.0 721.276978 647.0 767.285217 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338952 PEPMASS=373.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 179.9726 Da; putative annotation: N/A; putative formula: C4H4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:8542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338952 SCANS=17413 57.033001 10.0 59.012299 479.0 61.9869 23.0 71.0084 14.0 71.012199 75.0 72.991501 69.0 73.028099 29.0 75.007301 34.0 85.027901 76.0 87.007301 22.0 89.022697 50.0 95.012299 33.0 99.007103 21.0 101.022797 40.0 103.0019 50.0 109.590103 10.0 113.022697 222.0 113.030998 15.0 115.002197 10.0 117.017197 21.0 120.010498 52.0 126.999397 999.0 131.033203 35.0 133.012299 13.0 141.014999 712.0 148.777893 12.0 153.126602 59.0 157.014496 13.0 163.022507 10.0 175.023407 42.0 179.1064 21.0 193.033493 266.0 197.116196 54.0 208.931503 14.0 208.953705 22.0 209.003006 67.0 209.078003 91.0 209.116806 12.0 223.018997 30.0 247.001007 11.0 290.957611 10.0 291.02771 44.0 291.081299 33.0 291.918091 20.0 373.147003 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338953 PEPMASS=473.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 132.0536 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338953 SCANS=17414 134.4655 65.0 140.621902 53.0 143.033997 79.0 148.751694 86.0 161.031693 73.0 161.044403 990.0 173.537796 999.0 173.557404 146.0 179.054993 760.0 195.0923 63.0 221.066101 160.0 243.918106 78.0 263.076385 70.0 281.086212 140.0 323.09729 92.0 341.107513 995.0 374.391998 64.0 427.083405 124.0 458.828003 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338954 PEPMASS=469.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 128.0477 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338954 SCANS=17415 71.013 153.0 74.553596 109.0 87.007896 111.0 89.023697 420.0 99.044403 920.0 101.023499 220.0 103.430901 97.0 113.023499 241.0 119.033699 149.0 126.707497 104.0 131.889297 116.0 173.534897 849.0 173.554001 410.0 179.054306 163.0 323.097107 202.0 341.106812 208.0 423.1492 999.0 424.157196 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338955 PEPMASS=344.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 195.0748 Da; putative annotation: N/A; putative formula: C6H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:5871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338955 SCANS=17416 59.012501 156.0 59.013 261.0 59.013401 307.0 59.013802 218.0 59.014198 118.0 71.011902 93.0 71.012497 280.0 71.013 480.0 71.013603 611.0 71.014198 459.0 71.014702 256.0 71.015297 68.0 72.0075 89.0 72.008102 175.0 72.008698 260.0 72.0093 243.0 72.009804 147.0 72.992104 64.0 72.992699 78.0 72.993301 70.0 74.023102 123.0 74.023804 228.0 74.024399 322.0 74.025002 272.0 74.025597 160.0 89.022499 157.0 89.0233 324.0 89.024101 500.0 89.024902 492.0 89.025703 312.0 89.026497 142.0 101.021896 104.0 101.022903 231.0 101.023903 368.0 101.024803 389.0 101.025803 254.0 101.026802 123.0 104.032402 150.0 104.033401 447.0 104.034401 768.0 104.0354 999.0 104.0364 772.0 104.037399 448.0 104.038399 137.0 131.034393 66.0 131.035797 65.0 149.042694 133.0 149.044403 219.0 149.046204 228.0 149.047897 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338956 PEPMASS=659.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 508.2697 Da; putative annotation: N/A; putative formula: C29H32N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338956 SCANS=17417 50.596298 185.0 51.089901 201.0 54.235298 161.0 58.401001 182.0 59.012798 608.0 65.797501 186.0 71.012901 511.0 73.047699 247.0 76.783401 257.0 85.028702 346.0 89.023499 186.0 96.2528 214.0 101.023598 999.0 106.850304 201.0 109.545097 173.0 113.023499 386.0 125.654999 177.0 128.567703 188.0 129.073807 180.0 133.041504 222.0 138.302002 194.0 143.034607 203.0 161.044998 224.0 279.973602 208.0 303.493103 358.0 303.515686 424.0 315.907806 183.0 335.222595 335.0 453.718994 208.0 547.211914 227.0 659.329285 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338957 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 335.1107 Da; putative annotation: N/A; putative formula: C17H22NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338957 SCANS=17418 59.014 29.0 59.689098 17.0 59.693001 29.0 72.993103 16.0 73.029404 58.0 80.965202 13.0 87.008904 32.0 97.029602 17.0 99.008698 17.0 101.024597 18.0 113.024498 21.0 123.045403 14.0 123.578796 14.0 125.061302 15.0 137.061707 14.0 149.5336 15.0 152.344894 15.0 152.449905 14.0 175.076004 14.0 202.078705 999.0 203.082306 135.0 203.106903 15.0 294.915314 13.0 327.671997 14.0 340.168915 14.0 341.176605 21.0 343.190094 15.0 385.165894 29.0 387.985199 15.0 399.17981 20.0 401.159302 15.0 417.191498 45.0 417.227295 15.0 429.154907 28.0 431.173706 18.0 431.243591 22.0 449.217987 28.0 461.183899 54.0 461.219513 30.0 475.234497 21.0 486.235199 13.0 491.189301 17.0 493.2117 59.0 493.247406 54.0 505.169403 46.0 505.210205 36.0 537.156372 43.0 537.193787 339.0 537.231079 333.0 537.276001 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338958 PEPMASS=414.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 235.1576 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G8:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338958 SCANS=17419 59.013199 688.0 61.8246 203.0 71.013397 999.0 73.028999 275.0 80.931602 215.0 85.028801 378.0 89.0243 285.0 91.920197 288.0 101.024101 742.0 113.0252 374.0 161.046204 960.0 172.853195 236.0 325.638611 252.0 371.208099 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338959 PEPMASS=246.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 64.0145 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:4025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338959 SCANS=17420 59.012402 46.0 61.9869 22.0 72.007599 37.0 74.023201 77.0 78.957603 31.0 88.038803 19.0 89.022797 121.0 96.968002 76.0 117.0541 14.0 127.074402 17.0 128.033493 36.0 136.038605 38.0 146.0439 11.0 147.043304 143.0 164.069901 999.0 165.040298 11.0 165.073395 50.0 174.990707 17.0 184.096603 14.0 184.974396 20.0 186.075394 54.0 186.871002 22.0 186.990799 67.0 202.106003 21.0 203.971298 31.0 204.882095 25.0 205.001495 43.0 228.085693 12.0 245.885605 11.0 246.026093 27.0 246.0737 20.0 246.097702 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338960 PEPMASS=514.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338960 SCANS=17421 59.012501 305.0 67.158096 24.0 77.8601 21.0 79.4981 27.0 85.028198 28.0 86.6903 23.0 111.120003 26.0 113.419701 26.0 146.404099 29.0 147.065201 999.0 172.742004 25.0 174.843506 24.0 206.001495 125.0 214.764297 23.0 217.685806 24.0 236.108398 86.0 252.102203 67.0 254.119995 56.0 280.097687 811.0 296.047791 27.0 298.064209 799.0 316.074707 157.0 347.253387 31.0 361.417999 31.0 446.137909 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338961 PEPMASS=275.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D20_NEG:scan:4159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338961 SCANS=17422 52.3843 71.0 53.869202 75.0 61.307098 76.0 65.999901 85.0 70.103203 76.0 71.0131 213.0 72.992401 326.0 73.028702 129.0 73.147202 68.0 74.421799 74.0 76.699501 82.0 78.671303 77.0 85.028702 304.0 87.889297 82.0 89.023697 125.0 101.023598 187.0 109.7714 81.0 113.023598 782.0 130.241302 74.0 131.033997 161.0 160.447205 75.0 175.023895 87.0 176.786896 75.0 176.876007 85.0 193.034393 999.0 226.841095 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338962 PEPMASS=587.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 84.0284 Da; putative annotation: N/A; putative formula: C3H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338962 SCANS=17423 51.0252 222.0 53.319199 182.0 59.012199 999.0 62.8834 187.0 65.048599 181.0 71.012299 548.0 72.687302 223.0 72.991798 212.0 73.027496 228.0 73.0998 183.0 85.028297 275.0 89.022903 714.0 101.0233 251.0 108.4841 235.0 110.177101 187.0 142.611603 216.0 153.055099 296.0 165.054901 403.0 222.190308 218.0 372.999695 285.0 419.172607 403.0 551.213318 872.0 564.87323 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338963 PEPMASS=553.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 210.0318 Da; putative annotation: N/A; putative formula: C6H14N2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338963 SCANS=17424 59.012402 629.0 59.766899 140.0 63.005501 142.0 71.012398 521.0 85.027702 170.0 89.022797 529.0 93.296402 149.0 101.022903 258.0 113.023399 269.0 116.412102 186.0 151.039398 177.0 153.054993 219.0 165.054199 267.0 181.013794 243.0 181.050293 339.0 182.020996 193.0 193.050507 414.0 196.036102 277.0 197.045105 838.0 211.060699 938.0 221.748398 164.0 228.8181 195.0 241.038803 177.0 255.117493 180.0 299.080688 206.0 341.090698 240.0 343.11969 999.0 356.628601 189.0 403.139099 200.0 436.49881 200.0 461.57251 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338964 PEPMASS=497.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:14294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338964 SCANS=17425 57.033001 47.0 59.012402 58.0 61.458199 51.0 61.9869 650.0 66.839203 55.0 71.012497 49.0 83.012497 104.0 89.022903 592.0 92.176697 143.0 112.984398 195.0 123.0439 402.0 125.0233 287.0 129.974396 62.0 143.049194 226.0 146.964798 73.0 151.002197 72.0 157.010498 372.0 167.033798 938.0 180.941101 71.0 197.077606 48.0 208.935501 214.0 224.999893 87.0 225.926498 161.0 239.905701 49.0 253.885696 58.0 289.071686 999.0 290.076202 144.0 292.985809 73.0 307.104187 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338965 PEPMASS=861.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Khelloside (delta mass: 454.1387 Da; putative annotation: N/A; putative formula: C24H18N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8386:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338965 SCANS=17426 85.026802 30.0 95.025703 44.0 95.245399 15.0 101.023697 60.0 125.020699 26.0 131.015198 29.0 141.0336 23.0 159.0271 20.0 161.044403 342.0 161.101501 11.0 161.543396 15.0 171.052704 39.0 175.024902 44.0 185.030502 44.0 186.032104 36.0 190.693298 90.0 201.016495 171.0 202.014404 42.0 203.0345 118.0 205.056305 34.0 217.050003 69.0 219.599197 15.0 221.531006 24.0 222.475494 21.0 228.049606 38.0 229.016602 169.0 229.046997 27.0 230.0186 82.0 241.052002 14.0 243.015305 30.0 244.038696 49.0 245.0466 470.0 245.086395 12.0 246.041199 46.0 255.026505 24.0 267.032196 50.0 271.015289 18.0 281.045288 19.0 285.519897 15.0 299.045013 16.0 359.074707 20.0 389.090698 20.0 393.075592 26.0 407.098389 999.0 408.098602 83.0 410.816315 14.0 453.007202 21.0 453.100708 487.0 454.107788 75.0 841.153625 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338966 PEPMASS=609.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 46.0023 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TS_C_Lip_Neg:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338966 SCANS=17427 147.296707 13.0 147.305496 25.0 147.316193 32.0 147.324997 13.0 147.334702 12.0 173.406693 66.0 281.247314 999.0 299.25769 133.0 409.378204 10.0 563.448181 13.0 563.502319 817.0 572.370178 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338967 PEPMASS=409.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 35.9704 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:6440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338967 SCANS=17428 91.057297 14.0 92.055099 11.0 108.030899 11.0 109.043503 23.0 110.027702 11.0 110.061699 27.0 111.066803 12.0 112.040497 24.0 113.046402 19.0 125.8741 37.0 127.051804 76.0 128.054199 45.0 130.087799 13.0 143.1194 19.0 147.046295 35.0 148.051193 27.0 163.088806 62.0 164.072495 135.0 164.091904 60.0 165.076202 90.0 179.048599 48.0 180.053207 30.0 181.095795 25.0 182.100998 52.0 206.092606 24.0 207.090805 30.0 208.077698 12.0 215.092102 25.0 217.133301 27.0 218.140396 49.0 224.093704 11.0 224.117203 10.0 225.108002 27.0 231.116898 43.0 232.117004 103.0 246.133499 11.0 262.13089 67.0 302.165802 23.0 328.973114 18.0 329.173187 72.0 371.231903 55.0 371.96701 25.0 372.154114 11.0 372.967712 19.0 373.161285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338968 PEPMASS=357.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 132.0455 Da; putative annotation: N/A; putative formula: C6H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D013d-14_20190519072247:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338968 SCANS=17429 50.5522 97.0 51.129902 91.0 51.568901 97.0 58.801899 97.0 59.344799 132.0 60.618099 112.0 65.012901 275.0 66.008301 405.0 66.976601 123.0 72.8825 110.0 75.087196 101.0 78.667297 137.0 90.008301 179.0 94.911697 110.0 96.4132 110.0 106.039803 999.0 107.035004 261.0 118.039597 181.0 130.040298 134.0 131.035202 292.0 145.051498 204.0 157.052002 145.0 158.046005 156.0 196.064102 163.0 197.207794 133.0 208.063202 145.0 210.079102 130.0 211.072998 156.0 223.073196 153.0 248.069504 161.0 249.088898 187.0 264.099915 144.0 276.100098 211.0 303.1138 251.0 330.122894 478.0 349.491211 129.0 357.134186 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338969 PEPMASS=521.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 301.1657 Da; putative annotation: N/A; putative formula: C14H19N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338969 SCANS=17430 56.870399 38.0 59.012402 197.0 63.138 40.0 63.285702 46.0 65.873497 40.0 66.744003 42.0 67.3302 38.0 74.023201 245.0 75.755501 46.0 89.023102 220.0 95.9692 44.0 100.0392 746.0 101.023102 448.0 104.033997 260.0 119.033997 338.0 125.034897 193.0 130.086105 69.0 143.118103 110.0 153.636993 45.0 160.061203 48.0 195.113602 203.0 238.156204 207.0 256.13089 743.0 270.146606 999.0 300.158295 459.0 314.549713 49.0 374.307587 54.0 477.22049 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338970 PEPMASS=660.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 481.377 Da; putative annotation: N/A; putative formula: C28H51NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G2:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338970 SCANS=17431 56.690399 314.0 59.013199 999.0 68.240303 391.0 71.012802 430.0 81.4151 407.0 89.024101 931.0 89.257202 399.0 101.024597 559.0 115.022499 369.0 119.034599 476.0 124.230301 375.0 125.097504 360.0 179.056595 418.0 221.404999 470.0 280.163788 411.0 465.1698 531.0 600.258301 478.0 660.429016 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338971 PEPMASS=372.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 179.0754 Da; putative annotation: N/A; putative formula: C10H13NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC02:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338971 SCANS=17432 101.043297 690.0 103.004601 780.0 109.068001 647.0 111.033302 515.0 113.026299 875.0 154.342606 163.0 156.179993 94.0 186.0327 750.0 193.032806 596.0 201.080399 999.0 224.465698 369.0 257.59201 69.0 268.105011 575.0 276.545807 347.0 279.407013 69.0 310.092896 459.0 310.109711 613.0 310.112488 716.0 329.173096 562.0 344.090607 446.0 354.104614 437.0 372.113495 562.0 372.202393 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338972 PEPMASS=179.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 17.0004 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_A:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338972 SCANS=17433 122.034798 23.0 135.0439 233.0 136.049194 13.0 137.0345 123.0 160.039398 234.0 161.047501 70.0 162.055099 999.0 162.988007 26.0 163.058701 47.0 164.033005 80.0 165.036102 11.0 179.056702 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338973 PEPMASS=474.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 305.0431 Da; putative annotation: N/A; putative formula: C8H11N5O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_503:scan:8633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338973 SCANS=17434 50.5028 24.0 51.1049 21.0 56.274899 24.0 57.292099 23.0 62.9249 21.0 82.742699 23.0 91.909203 26.0 93.0345 418.0 102.723602 26.0 119.532204 30.0 122.277901 23.0 129.289001 29.0 169.066101 999.0 178.988907 66.0 192.149796 23.0 213.056107 144.0 248.047394 46.0 266.335114 26.0 300.334503 26.0 403.058807 112.0 446.114288 449.0 474.106812 25.0 474.284485 32.0 474.402588 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338974 PEPMASS=367.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338974 SCANS=17435 50.4748 35.0 55.111801 38.0 57.0336 191.0 58.101398 43.0 59.012901 254.0 60.315601 34.0 69.0336 40.0 71.0131 209.0 72.991898 144.0 73.028198 102.0 75.007797 960.0 80.095001 41.0 81.033302 81.0 83.012604 89.0 85.028603 573.0 87.007698 174.0 87.044502 53.0 89.023399 67.0 91.119698 45.0 95.012703 81.0 96.182404 40.0 97.028397 60.0 99.007599 162.0 99.044197 68.0 101.0233 171.0 109.028397 99.0 111.043602 49.0 112.015404 66.0 112.039703 41.0 113.0233 329.0 115.038902 53.0 127.0392 101.0 129.018494 999.0 130.783798 35.0 131.033493 80.0 137.023407 70.0 137.059799 42.0 143.034607 60.0 145.049805 45.0 157.013397 56.0 162.837799 142.0 177.076599 233.0 220.438705 218.0 247.128906 45.0 257.113312 59.0 303.16629 48.0 305.114899 54.0 323.120087 49.0 331.148987 78.0 367.124115 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338975 PEPMASS=685.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 506.3599 Da; putative annotation: N/A; putative formula: C24H51N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338975 SCANS=17436 51.717999 236.0 55.251598 228.0 56.272099 225.0 59.012199 794.0 63.701801 224.0 71.012398 430.0 89.022903 999.0 96.506897 268.0 101.022903 354.0 102.034897 279.0 103.1614 249.0 112.984398 677.0 113.023003 291.0 125.095703 387.0 178.705795 296.0 179.055099 466.0 241.7491 276.0 251.179794 265.0 271.57489 330.0 286.331512 314.0 321.2117 406.0 390.75 324.0 566.740417 317.0 589.768127 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338976 PEPMASS=665.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 504.2092 Da; putative annotation: N/A; putative formula: C26H32O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338976 SCANS=17437 59.012299 147.0 61.662102 87.0 63.734299 93.0 66.666801 97.0 71.012199 508.0 73.028 763.0 83.012299 438.0 85.027802 136.0 89.023003 126.0 96.941299 106.0 97.028198 278.0 101.023003 999.0 103.835098 112.0 113.023003 258.0 113.249802 103.0 115.0383 204.0 117.054398 274.0 117.517899 115.0 125.455399 93.0 131.092407 108.0 143.033798 188.0 152.524002 98.0 159.065399 399.0 161.044296 951.0 178.6409 121.0 221.066101 137.0 275.533691 141.0 337.149506 337.0 361.736511 127.0 633.71167 161.0 645.125671 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338977 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 232.1461 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338977 SCANS=17438 57.038502 129.0 85.029602 158.0 99.008797 184.0 129.018707 999.0 159.030502 287.0 161.042099 398.0 175.044296 38.0 177.040894 890.0 187.087906 39.0 221.147202 169.0 249.149094 472.0 265.142792 371.0 266.151886 46.0 327.218994 103.0 379.208008 222.0 381.216187 111.0 381.24231 167.0 427.099213 294.0 427.170593 177.0 427.207092 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338978 PEPMASS=150.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 83.001 Da; putative annotation: N/A; putative formula: C3HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2689:pooled_FRAG_NEG:scan:8075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338978 SCANS=17439 50.002998 107.0 57.0756 88.0 57.2523 85.0 65.014198 681.0 65.998299 174.0 67.029999 999.0 68.013702 119.0 79.418297 104.0 81.045799 609.0 82.0298 147.0 83.025101 104.0 85.750702 88.0 91.030502 347.0 108.056801 602.0 109.040802 924.0 123.020103 307.0 123.056801 103.0 150.002594 365.0 150.031204 299.0 150.056595 98.0 150.067093 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338979 PEPMASS=684.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 505.1722 Da; putative annotation: N/A; putative formula: C22H36NO6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:60 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338979 SCANS=17440 59.0131 109.0 61.9879 999.0 62.984798 32.0 63.992001 19.0 71.013496 143.0 72.0168 18.0 73.029099 132.0 74.0327 11.0 83.013397 32.0 85.029602 16.0 87.009003 14.0 89.024002 120.0 90.027496 14.0 95.014297 11.0 97.029198 71.0 98.032501 15.0 101.024101 220.0 102.027199 22.0 113.0242 72.0 114.028397 10.0 115.040604 20.0 119.0345 52.0 125.0242 14.0 131.034607 16.0 143.034698 41.0 144.038498 14.0 161.024994 11.0 161.045593 249.0 162.048599 59.0 179.056702 107.0 180.058502 23.0 221.065598 79.0 222.069901 29.0 263.080505 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338980 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 162.0541 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person09_plasma_elder_NEG:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338980 SCANS=17441 89.0233 91.0 89.023903 263.0 89.024597 448.0 89.0252 523.0 89.025803 431.0 89.026497 242.0 89.0271 80.0 101.023598 139.0 101.024399 244.0 101.0252 288.0 101.025902 239.0 101.026703 134.0 113.022797 179.0 113.023697 400.0 113.024597 574.0 113.025497 575.0 113.026398 401.0 113.027298 180.0 119.033798 121.0 119.034798 202.0 119.035698 229.0 119.036697 181.0 119.037697 95.0 125.025398 56.0 131.033096 58.0 131.034195 108.0 131.0354 136.0 131.036499 121.0 131.037598 73.0 143.031998 104.0 143.033295 273.0 143.034607 437.0 143.035797 483.0 143.037094 374.0 143.038406 193.0 149.045807 59.0 161.042297 113.0 161.043793 245.0 161.045303 344.0 161.046906 337.0 161.048401 229.0 161.050003 98.0 179.050201 65.0 179.052002 317.0 179.053802 700.0 179.055603 999.0 179.057404 997.0 179.059296 695.0 179.061096 313.0 179.062897 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338981 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 324.107 Da; putative annotation: Lactose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338981 SCANS=17442 97.031303 112.0 143.035904 271.0 161.0439 792.0 179.061203 228.0 221.069397 84.0 263.073608 92.0 341.1073 576.0 383.120911 999.0 425.144806 351.0 545.183716 728.0 587.183716 687.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338982 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 486.1587 Da; putative annotation: 1-Kestose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338982 SCANS=17443 59.013302 145.0 71.013496 273.0 85.029404 138.0 89.0242 464.0 91.871002 94.0 95.014198 115.0 101.024498 231.0 105.158897 88.0 107.110199 83.0 113.024498 869.0 119.034798 204.0 125.766899 88.0 161.045105 389.0 177.702698 90.0 179.055801 754.0 258.362488 97.0 323.098206 215.0 341.108795 242.0 665.211426 353.0 666.546875 104.0 715.686218 143.0 760.758911 114.0 827.269104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338983 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 146.0575 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33RM_BESC-351-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run756:scan:5580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338983 SCANS=17444 53.112202 49.0 58.513199 54.0 59.013302 77.0 67.919197 50.0 70.4347 51.0 71.013397 259.0 72.9925 279.0 73.028801 171.0 85.029198 144.0 93.993896 60.0 101.0243 115.0 103.040199 76.0 113.024498 465.0 118.5439 56.0 121.897903 61.0 129.019302 321.0 131.035095 513.0 146.485794 54.0 156.320297 55.0 157.013794 73.0 175.024796 936.0 270.86261 82.0 303.337799 59.0 339.092194 355.0 339.19989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338984 PEPMASS=475.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 312.162 Da; putative annotation: N/A; putative formula: C14H24N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098471_n:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338984 SCANS=17445 54.0839 128.0 59.012501 999.0 63.574402 129.0 71.012398 531.0 78.957497 133.0 82.641296 141.0 83.048599 142.0 89.022903 260.0 97.028 200.0 99.007599 222.0 101.023201 336.0 113.023003 384.0 125.023003 192.0 145.049301 246.0 148.743805 146.0 168.153503 140.0 187.097107 392.0 199.097 199.0 205.122101 144.0 210.541107 129.0 211.1008 154.0 291.148102 151.0 331.328186 153.0 367.176392 491.0 379.179291 308.0 391.463593 185.0 475.201691 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338985 PEPMASS=395.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmol Hydrochloride (delta mass: 198.0712 Da; putative annotation: N/A; putative formula: C12H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338985 SCANS=17446 83.023697 16.0 83.024399 27.0 83.025101 35.0 83.025803 27.0 83.026497 15.0 97.038902 18.0 97.039803 33.0 97.040703 48.0 97.041603 43.0 97.042503 26.0 97.043404 10.0 110.033302 18.0 110.034401 39.0 110.0355 62.0 110.036598 65.0 110.037697 43.0 110.038803 21.0 140.046799 12.0 154.042404 15.0 154.044205 55.0 154.046005 179.0 154.047897 323.0 154.049698 445.0 154.051498 372.0 154.053299 224.0 154.055099 86.0 154.0569 24.0 154.058701 10.0 169.067902 21.0 169.070007 47.0 169.072098 74.0 169.074203 78.0 169.076202 52.0 169.078293 26.0 182.044098 13.0 182.046402 14.0 197.051804 18.0 197.054504 23.0 197.057098 34.0 197.059692 108.0 197.062302 360.0 197.065002 685.0 197.067596 999.0 197.070206 905.0 197.0728 560.0 197.0755 241.0 197.078094 67.0 197.080704 24.0 197.083298 20.0 197.085999 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338986 PEPMASS=827.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 162.0474 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_48:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338986 SCANS=17447 161.045593 729.0 221.067703 814.0 281.087402 644.0 341.107605 732.0 341.107605 886.0 344.369507 50.0 346.055115 804.0 383.114685 534.0 383.117889 204.0 383.117889 701.0 383.540894 390.0 384.119904 481.0 384.147888 104.0 384.40329 437.0 413.485901 214.0 425.122986 584.0 425.129486 999.0 425.132812 324.0 443.140411 267.0 443.140411 660.0 503.157104 789.0 545.153687 534.0 545.168518 537.0 545.168518 547.0 545.17218 201.0 545.175903 317.0 546.174316 666.0 572.079529 506.0 599.082581 478.0 647.19342 270.0 707.211792 383.0 707.220276 547.0 708.217712 641.0 708.289612 63.0 708.877502 298.0 709.52478 148.0 718.124878 148.0 719.138489 123.0 737.166016 242.0 749.21991 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338987 PEPMASS=151.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 24.9941 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338987 SCANS=17448 35.881401 57.0 40.0186 154.0 41.998501 434.0 50.002399 525.0 50.0354 69.0 50.771 51.0 51.656601 51.0 51.912498 51.0 53.189999 51.0 53.507401 51.0 53.635799 51.0 54.4025 51.0 55.121799 51.0 55.910801 51.0 56.6637 51.0 56.880501 51.0 57.346298 51.0 58.1474 51.0 58.381401 51.0 58.660702 51.0 58.7019 51.0 58.823002 51.0 59.725899 57.0 60.432701 51.0 61.2117 51.0 61.689999 51.0 61.8452 51.0 61.9547 51.0 64.007599 422.0 65.998199 251.0 72.4086 51.0 72.607803 51.0 73.951302 57.0 74.592796 51.0 75.638 57.0 90.0196 188.0 97.008499 80.0 97.565903 57.0 104.934196 57.0 104.986099 108.0 107.019897 297.0 108.020103 297.0 115.546501 57.0 122.0383 280.0 126.032402 343.0 126.046303 74.0 142.649994 57.0 150.787292 57.0 151.026901 999.0 151.162094 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338988 PEPMASS=318.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 133.0353 Da; putative annotation: N/A; putative formula: C8H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338988 SCANS=17449 59.014702 44.0 74.023598 50.0 110.028801 302.0 113.037697 368.0 124.042198 257.0 126.043404 65.0 127.0504 65.0 128.039093 359.0 141.068298 68.0 145.061096 208.0 146.0457 209.0 154.012207 72.0 185.056305 353.0 186.057404 79.0 239.065994 268.0 265.049194 282.0 300.079315 999.0 300.142487 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338989 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 262.1209 Da; putative annotation: N/A; putative formula: C8H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338989 SCANS=17450 57.0336 267.0 59.012798 585.0 69.033798 190.0 71.012802 280.0 72.992104 706.0 73.028503 537.0 75.007896 384.0 81.0336 204.0 85.028503 443.0 87.007599 411.0 87.044601 176.0 95.049103 274.0 97.028603 433.0 99.008003 277.0 99.044197 293.0 101.023499 299.0 107.0495 189.0 109.028801 224.0 111.044197 223.0 113.023804 194.0 115.039101 241.0 121.065102 230.0 123.044296 353.0 123.080597 178.0 125.023499 194.0 127.039101 222.0 129.018402 177.0 135.080795 202.0 137.060303 215.0 139.039795 222.0 149.060196 320.0 151.039703 211.0 151.076004 174.0 153.055099 175.0 163.076202 230.0 165.054703 187.0 175.075104 216.0 177.091507 231.0 179.071396 246.0 189.091797 200.0 203.071106 216.0 205.086395 215.0 207.066605 180.0 215.108398 192.0 220.653305 499.0 229.123993 243.0 231.102493 226.0 243.102905 213.0 261.113312 200.0 455.150787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338990 PEPMASS=403.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA017053 Sotalol|N-[4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C6H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338990 SCANS=17451 112.085098 181.0 113.036201 303.0 128.036301 258.0 131.046402 261.0 131.0849 131.0 145.098999 69.0 149.0755 70.0 227.112595 86.0 253.094696 999.0 271.114502 705.0 385.153412 112.0 403.169189 573.0 403.197296 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338991 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 138.0532 Da; putative annotation: N/A; putative formula: C5H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:3660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338991 SCANS=17452 55.018398 167.0 59.0131 148.0 59.013302 228.0 59.0135 214.0 61.9879 230.0 61.988201 236.0 61.9884 152.0 71.012901 286.0 71.013199 612.0 71.013496 964.0 71.013802 999.0 71.014099 651.0 71.014397 316.0 72.992897 150.0 73.028999 260.0 73.029297 356.0 73.029602 295.0 73.0299 174.0 75.0084 162.0 75.008797 166.0 79.957397 148.0 80.9646 351.0 80.964897 582.0 80.965202 679.0 80.965599 479.0 80.965897 257.0 85.029297 234.0 85.029701 253.0 85.030098 169.0 87.008301 208.0 87.008698 290.0 87.009102 246.0 101.023903 234.0 101.024399 327.0 101.024803 278.0 101.025299 165.0 113.023903 162.0 113.024399 206.0 113.025002 154.0 161.043594 302.0 161.044601 549.0 161.045502 756.0 161.046494 630.0 161.047501 379.0 163.060699 227.0 163.0616 253.0 163.062607 174.0 253.091507 162.0 253.093399 203.0 253.095306 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338992 PEPMASS=203.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-L-ASPARAGINE (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338992 SCANS=17453 58.029499 12.0 60.922798 11.0 70.029701 110.0 70.753799 13.0 74.024597 372.0 87.056198 413.0 88.040199 999.0 88.045197 16.0 95.686401 12.0 96.009003 568.0 98.024399 51.0 99.056396 57.0 113.0364 12.0 114.019501 589.0 114.027603 27.0 116.071602 13.0 118.002701 13.0 129.066895 194.0 129.103394 45.0 131.045593 33.0 141.0672 81.0 141.102905 62.0 143.3974 11.0 148.117798 11.0 155.083496 16.0 173.056503 869.0 173.092896 341.0 173.107803 24.0 185.039597 22.0 185.056595 797.0 187.092499 16.0 203.015198 28.0 203.048004 27.0 203.067307 574.0 203.1035 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338993 PEPMASS=315.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 150.0834 Da; putative annotation: N/A; putative formula: C13H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338993 SCANS=17454 40.999401 31.0 41.998901 31.0 43.000301 31.0 59.006699 157.0 61.9874 31.0 71.008598 31.0 75.005898 31.0 87.000198 31.0 89.022797 63.0 107.053596 63.0 119.044098 31.0 121.038101 31.0 125.035004 31.0 127.070503 31.0 133.066299 31.0 137.023499 31.0 139.077698 31.0 147.046494 31.0 155.109604 31.0 165.050095 293.0 167.044006 63.0 169.117493 63.0 175.020294 31.0 185.082108 31.0 197.108597 63.0 199.120407 31.0 211.180893 31.0 213.082504 63.0 215.101807 31.0 223.0289 31.0 225.0905 999.0 227.108704 31.0 229.010406 31.0 236.067596 31.0 237.096497 94.0 241.132202 63.0 248.959702 31.0 253.130402 126.0 254.458099 31.0 254.994202 31.0 255.1064 63.0 255.234406 725.0 261.128296 31.0 267.105499 63.0 271.119385 63.0 279.070312 31.0 285.115387 200.0 297.121307 157.0 300.040314 63.0 315.111389 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338994 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 122.1097 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338994 SCANS=17455 57.033501 330.0 59.012798 999.0 59.015999 81.0 71.012703 149.0 72.992203 134.0 73.028603 294.0 75.007797 169.0 78.917999 117.0 80.915604 329.0 83.0494 121.0 85.028603 206.0 87.007698 701.0 87.044098 147.0 89.023399 95.0 95.049004 69.0 97.028503 129.0 97.064697 258.0 99.044197 134.0 101.0233 95.0 109.064598 80.0 111.044296 133.0 111.080704 96.0 113.023598 89.0 113.0597 212.0 115.039299 134.0 121.064499 72.0 125.059799 125.0 125.0961 80.0 127.038803 78.0 127.075302 115.0 129.054504 219.0 137.059692 71.0 139.076004 127.0 139.111893 593.0 143.070602 249.0 155.071899 78.0 159.065704 87.0 160.841293 79.0 169.0867 92.0 183.101898 616.0 201.112396 83.0 224.653793 68.0 227.0923 184.0 241.108398 64.0 243.126297 67.0 299.150787 105.0 313.16629 95.0 315.182587 124.0 359.172913 443.0 359.210388 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338995 PEPMASS=947.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 798.4317 Da; putative annotation: N/A; putative formula: C44H58N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338995 SCANS=17456 71.012299 648.0 73.028099 235.0 75.007202 368.0 85.028099 999.0 87.007401 389.0 89.023003 401.0 99.007202 443.0 101.022797 212.0 113.022903 440.0 115.038399 235.0 131.033401 419.0 178.908798 192.0 325.184906 223.0 343.048401 198.0 911.499207 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338996 PEPMASS=597.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 418.2926 Da; putative annotation: N/A; putative formula: C22H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338996 SCANS=17457 55.018101 82.0 57.033798 36.0 59.013 684.0 59.702301 13.0 59.705601 43.0 71.007301 11.0 71.0131 566.0 72.9925 26.0 73.024696 13.0 73.028801 200.0 83.013298 89.0 85.0289 256.0 86.000504 14.0 87.008301 32.0 89.023903 157.0 95.013298 35.0 97.029099 13.0 99.008499 84.0 101.024002 643.0 113.0242 258.0 119.034698 42.0 125.0242 25.0 129.019196 14.0 131.0354 11.0 143.034805 45.0 159.029907 40.0 161.045303 291.0 179.056396 27.0 205.035706 11.0 221.067596 31.0 375.274902 355.0 537.32782 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338997 PEPMASS=527.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 348.1226 Da; putative annotation: N/A; putative formula: C12H16N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097163_n:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338997 SCANS=17458 59.012299 932.0 70.259499 312.0 71.012299 373.0 76.185402 279.0 77.504601 312.0 83.704498 283.0 83.722603 268.0 89.022797 999.0 96.355202 315.0 97.999603 740.0 101.0233 426.0 122.961899 341.0 128.262207 314.0 146.981705 337.0 164.032898 305.0 168.027405 305.0 173.341293 331.0 179.055496 349.0 188.527802 326.0 252.691605 345.0 271.0979 375.0 297.11499 343.0 337.096893 698.0 379.104309 394.0 481.141296 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338998 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 144.0789 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_02:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338998 SCANS=17459 59.0126 89.0 67.746803 102.0 67.7509 100.0 71.012497 59.0 73.028198 24.0 85.028198 150.0 89.0233 48.0 96.940697 37.0 99.924698 43.0 101.023201 113.0 120.427002 23.0 130.982697 33.0 131.033905 27.0 137.532303 22.0 158.978302 45.0 163.060303 471.0 191.133102 28.0 214.926697 110.0 247.494797 27.0 261.134399 999.0 278.942902 55.0 305.01059 29.0 307.140411 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017338999 PEPMASS=477.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 284.079 Da; putative annotation: N/A; putative formula: C7H16N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ164_neg_1:scan:4489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017338999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017338999 SCANS=17460 59.012699 506.0 71.0131 169.0 72.992104 361.0 78.9179 223.0 80.915901 373.0 85.028099 274.0 96.958801 361.0 113.0233 441.0 114.4617 175.0 122.981903 163.0 126.904198 999.0 193.035599 227.0 221.826996 238.0 221.853806 573.0 227.686707 157.0 446.402496 168.0 477.245605 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339000 PEPMASS=348.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 185.1778 Da; putative annotation: N/A; putative formula: C11H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339000 SCANS=17461 55.017899 31.0 57.0336 37.0 58.0051 25.0 59.012901 697.0 69.033798 11.0 71.013 461.0 72.044701 27.0 72.9925 24.0 73.028603 84.0 81.033997 19.0 83.013298 38.0 84.021103 13.0 84.044899 16.0 85.0289 308.0 89.023804 311.0 97.0289 26.0 98.060699 50.0 101.024002 154.0 102.055603 26.0 109.029297 72.0 114.055901 36.0 116.071503 19.0 119.034698 22.0 127.039703 12.0 132.066498 10.0 140.071503 129.0 153.128296 14.0 171.138901 904.0 176.092697 27.0 184.170395 999.0 185.154495 19.0 194.103104 454.0 199.170395 14.0 208.170502 40.0 226.181198 65.0 238.181198 22.0 240.196793 20.0 242.212601 36.0 252.196594 16.0 256.191193 29.0 268.191101 12.0 270.207214 158.0 282.206604 10.0 330.228607 64.0 348.239014 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339001 PEPMASS=236.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:5889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339001 SCANS=17462 58.004799 62.0 58.005199 90.0 58.0056 91.0 58.0061 64.0 59.012001 64.0 59.012501 210.0 59.012901 383.0 59.013302 530.0 59.013699 441.0 59.014198 261.0 59.014599 91.0 71.011597 94.0 71.012199 357.0 71.012703 687.0 71.013298 999.0 71.013901 887.0 71.014397 541.0 71.014999 223.0 71.015602 60.0 72.991898 124.0 72.9925 203.0 72.993103 217.0 72.993698 146.0 72.994301 74.0 74.024101 64.0 74.024696 67.0 78.957603 126.0 78.958298 221.0 78.9589 285.0 78.959602 214.0 78.960297 117.0 86.022202 84.0 86.022903 320.0 86.023697 624.0 86.024498 916.0 86.0252 824.0 86.026001 505.0 86.026703 212.0 89.022102 139.0 89.022903 402.0 89.023697 679.0 89.024498 824.0 89.025299 598.0 89.0261 328.0 89.026901 96.0 104.035004 67.0 104.036003 70.0 236.073105 66.0 236.076599 77.0 236.080002 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339002 PEPMASS=961.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 620.2435 Da; putative annotation: N/A; putative formula: C40H28N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3030:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339002 SCANS=17463 70.212502 14.0 83.0121 19.0 89.023903 21.0 95.013397 11.0 97.029198 33.0 100.844498 17.0 101.024101 194.0 107.013702 11.0 113.025101 129.0 119.035103 130.0 125.022903 113.0 131.035202 25.0 133.065598 197.0 139.040894 19.0 143.035294 70.0 149.044998 69.0 150.047302 18.0 161.042099 81.0 179.055298 331.0 181.066101 12.0 203.060593 22.0 221.066101 223.0 222.072495 21.0 239.082397 10.0 245.066406 28.0 263.074585 122.0 323.098206 999.0 324.100891 104.0 341.102295 13.0 457.168488 179.0 458.1745 35.0 503.176514 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339003 PEPMASS=523.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 208.0539 Da; putative annotation: N/A; putative formula: N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339003 SCANS=17464 147.078094 64.0 188.080002 127.0 193.074203 173.0 297.1604 143.0 315.159485 689.0 475.02179 102.0 477.111389 35.0 477.209686 999.0 479.917786 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339004 PEPMASS=126.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 16.9552 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339004 SCANS=17465 54.956902 51.0 70.995697 51.0 80.746902 999.0 81.561302 29.0 82.9972 868.0 83.823997 88.0 86.006203 180.0 88.916702 13.0 90.878304 46.0 91.833298 13.0 98.908699 202.0 99.994003 874.0 110.025703 570.0 127.191902 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339005 PEPMASS=711.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 370.308 Da; putative annotation: N/A; putative formula: C22H42O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339005 SCANS=17466 71.012199 209.0 71.048401 21.0 73.027802 911.0 79.9244 17.0 79.983704 18.0 83.012497 66.0 85.028 86.0 87.007103 325.0 87.043503 35.0 89.022797 158.0 95.0121 20.0 97.028 50.0 99.043503 18.0 100.293098 17.0 101.022697 292.0 113.022903 275.0 113.059303 164.0 116.3041 17.0 119.033401 93.0 125.023102 87.0 143.033493 141.0 149.096207 35.0 157.880905 17.0 161.044495 73.0 162.813004 19.0 167.031998 22.0 169.085907 63.0 179.055206 67.0 195.101303 48.0 221.117996 28.0 239.045303 19.0 311.796387 20.0 323.098511 999.0 341.110413 129.0 341.305695 163.0 397.134888 210.0 711.440979 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339006 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0491 Da; putative annotation: N/A; putative formula: C8H6N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339006 SCANS=17467 97.372704 15.0 127.3433 13.0 134.026093 24.0 134.036499 254.0 148.753693 30.0 149.059998 243.0 173.529297 11.0 173.540894 118.0 178.026596 143.0 193.049896 999.0 194.053604 65.0 423.092102 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339007 PEPMASS=275.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 63.9938 Da; putative annotation: N/A; putative formula: C4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060130:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339007 SCANS=17468 68.107101 27.0 68.400902 32.0 76.414803 30.0 89.008499 28.0 89.147301 30.0 90.097198 29.0 90.167603 32.0 90.636398 37.0 95.950203 31.0 104.0093 29.0 105.0261 28.0 115.802399 30.0 131.121399 27.0 131.365997 28.0 131.493195 84.0 131.500107 64.0 131.505402 74.0 131.509399 54.0 131.513 61.0 131.537994 65.0 131.548203 41.0 131.551804 25.0 131.558594 39.0 131.569504 29.0 140.269699 33.0 144.513199 33.0 148.908295 29.0 164.967194 34.0 167.082199 999.0 168.085602 101.0 169.665894 33.0 176.110703 30.0 179.768005 31.0 184.047699 38.0 186.903198 33.0 198.628799 43.0 199.233505 28.0 202.342102 29.0 211.072098 213.0 220.400101 30.0 220.675201 31.0 220.702606 30.0 221.479401 28.0 227.525696 37.0 231.080505 199.0 249.264404 31.0 260.046112 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339008 PEPMASS=211.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339008 SCANS=17469 65.001801 19.0 125.038101 19.0 139.054001 20.0 141.033401 11.0 167.049194 999.0 183.044098 27.0 211.039398 728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339009 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339009 SCANS=17470 59.012199 484.0 60.762798 180.0 61.2397 177.0 71.012398 448.0 75.802803 185.0 79.040298 209.0 85.309998 164.0 89.022598 506.0 92.058701 187.0 92.110298 222.0 101.022903 281.0 115.002296 222.0 119.033501 248.0 133.0495 312.0 175.024307 606.0 183.688599 220.0 295.103302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339010 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 275.1257 Da; putative annotation: N/A; putative formula: C16H22NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339010 SCANS=17471 53.027802 12.0 57.0345 19.0 59.014 18.0 70.1194 12.0 73.0298 34.0 78.207397 11.0 80.666199 13.0 87.008499 13.0 92.9888 14.0 101.898804 12.0 113.429604 13.0 145.969299 12.0 202.068695 12.0 202.078903 999.0 203.082596 144.0 281.473999 14.0 313.010406 15.0 316.796997 14.0 357.209686 16.0 389.194702 13.0 389.273102 14.0 401.164612 18.0 401.198303 39.0 401.232086 19.0 415.250092 20.0 431.20639 13.0 433.190887 20.0 433.223389 50.0 433.261292 28.0 441.190002 17.0 445.148895 17.0 445.188293 37.0 445.222198 22.0 477.137085 29.0 477.174713 120.0 477.212189 334.0 477.249786 227.0 477.287292 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339011 PEPMASS=685.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 344.4811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339011 SCANS=17472 52.937599 18.0 59.012402 496.0 61.9869 30.0 65.890297 67.0 65.892403 225.0 71.012398 39.0 78.592201 17.0 78.957603 28.0 84.989098 43.0 89.023003 231.0 93.438202 17.0 94.923698 24.0 96.920898 69.0 101.023003 83.0 113.0233 25.0 118.9683 67.0 119.033501 75.0 121.028099 133.0 135.958496 19.0 141.016098 21.0 152.994293 74.0 161.0439 36.0 179.054504 293.0 180.058701 39.0 181.059799 74.0 195.138199 32.0 213.304001 19.0 253.217194 145.0 255.231903 193.0 260.927795 18.0 279.232208 178.0 281.248291 275.0 282.250488 31.0 283.263092 224.0 284.267212 79.0 303.232086 83.0 331.804993 18.0 331.827911 18.0 339.201111 21.0 341.10849 999.0 342.111511 558.0 343.113007 783.0 343.218414 111.0 381.232605 35.0 382.840393 17.0 403.260895 74.0 405.222809 557.0 421.270996 21.0 595.118225 148.0 685.526978 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339012 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 648.2107 Da; putative annotation: N/A; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_31_HILICneg:scan:14552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339012 SCANS=17473 77.855499 252.0 86.144798 226.0 89.024597 448.0 101.0252 720.0 143.035797 285.0 161.045502 999.0 179.055801 372.0 201.440506 241.0 221.068207 685.0 341.111206 396.0 383.11969 740.0 503.169586 407.0 545.173889 377.0 707.225586 661.0 869.270386 448.0 984.815491 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339013 PEPMASS=704.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 525.1387 Da; putative annotation: N/A; putative formula: C18H31N5O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_3_HILICneg:scan:14267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339013 SCANS=17474 56.681198 127.0 59.014099 349.0 64.848602 125.0 70.983803 112.0 71.014198 292.0 71.511803 134.0 73.029602 313.0 83.014 152.0 89.024803 337.0 97.0298 214.0 101.024498 578.0 113.024902 302.0 119.035698 177.0 143.035706 182.0 161.0457 999.0 162.0504 328.0 179.056396 412.0 221.067001 445.0 222.069397 234.0 338.581512 137.0 342.112091 301.0 383.122009 242.0 384.123291 402.0 425.130615 144.0 426.141998 194.0 545.172302 160.0 546.17627 383.0 588.191711 153.0 704.190125 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339014 PEPMASS=594.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 415.1637 Da; putative annotation: N/A; putative formula: C14H31N3O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F7:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339014 SCANS=17475 58.737598 143.0 59.0135 342.0 66.580002 136.0 67.303802 141.0 68.184898 161.0 71.013298 225.0 78.565399 140.0 89.0243 517.0 91.102798 133.0 101.024498 197.0 107.384003 176.0 139.268906 143.0 179.057098 203.0 209.083405 171.0 238.448593 171.0 356.126312 294.0 371.151001 999.0 383.37619 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339015 PEPMASS=599.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 258.2108 Da; putative annotation: N/A; putative formula: C15H31OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8393:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339015 SCANS=17476 71.013496 95.0 85.0289 237.0 89.024696 94.0 91.197899 36.0 95.015198 71.0 99.008102 127.0 101.024803 717.0 101.118599 34.0 111.009201 23.0 113.024498 518.0 117.021004 38.0 119.034401 453.0 125.0243 214.0 131.034805 188.0 133.059906 56.0 139.035706 41.0 142.750107 25.0 143.034805 132.0 145.049301 40.0 149.045197 34.0 155.033096 54.0 159.027496 69.0 161.043198 999.0 173.043198 35.0 173.975693 26.0 178.704605 21.0 178.879303 25.0 179.054001 856.0 205.032394 28.0 221.065598 659.0 222.072906 59.0 245.057999 39.0 263.081512 97.0 322.500793 21.0 323.093109 270.0 372.891296 34.0 399.039612 30.0 459.390411 54.0 495.259399 66.0 528.772888 22.0 529.672485 24.0 553.293213 429.0 553.794312 48.0 554.643311 23.0 569.841187 60.0 576.304382 40.0 576.772705 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339016 PEPMASS=380.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 38.9757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339016 SCANS=17477 71.014099 231.0 71.387802 45.0 73.389999 52.0 74.990402 32.0 75.3153 45.0 89.023697 999.0 89.136803 99.0 89.190498 58.0 89.264603 36.0 89.5923 34.0 89.711098 49.0 90.028297 313.0 90.5569 58.0 101.0243 146.0 102.451202 66.0 113.024101 367.0 119.036003 465.0 119.773102 41.0 120.037003 84.0 120.4077 90.0 121.165901 43.0 149.189194 49.0 162.019608 52.0 179.055405 264.0 180.056305 97.0 181.060898 47.0 182.916702 52.0 341.110504 476.0 342.045288 51.0 342.11319 131.0 342.138794 34.0 342.167786 45.0 342.889587 32.0 347.63501 47.0 377.915009 49.0 378.088196 82.0 380.086914 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339017 PEPMASS=381.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 179.0163 Da; putative annotation: N/A; putative formula: C7H7N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339017 SCANS=17478 52.82 13.0 57.034801 18.0 59.014301 11.0 85.029602 16.0 87.528099 12.0 96.009201 12.0 111.008797 12.0 113.024597 40.0 116.742996 11.0 127.040398 14.0 139.039902 11.0 143.086899 11.0 161.060394 10.0 168.905304 11.0 186.680603 12.0 187.113098 18.0 202.068604 10.0 202.078796 999.0 203.082504 99.0 204.695602 12.0 205.123398 12.0 249.112396 20.0 275.091003 16.0 293.100006 19.0 308.925903 14.0 335.097687 37.0 337.094788 21.0 337.128204 21.0 363.083588 14.0 363.116913 13.0 380.976593 42.0 381.083801 203.0 381.123993 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339018 PEPMASS=593.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 426.1908 Da; putative annotation: N/A; putative formula: C21H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E6_Bell_pepper:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339018 SCANS=17479 59.013199 201.0 61.987499 113.0 71.012901 113.0 73.028503 19.0 81.034302 51.0 83.013397 20.0 85.029503 45.0 85.065201 22.0 89.0242 88.0 91.0186 33.0 95.013298 41.0 97.029297 43.0 101.024101 108.0 108.021301 59.0 109.029198 226.0 113.024498 55.0 123.045601 444.0 125.024101 165.0 137.024704 292.0 149.024002 21.0 151.003403 120.0 151.040497 95.0 152.011597 112.0 153.019394 162.0 161.024902 24.0 161.061707 37.0 164.011902 37.0 165.0186 130.0 166.026505 51.0 167.035095 999.0 179.033905 79.0 181.0513 47.0 188.048203 23.0 193.049896 19.0 195.029205 39.0 203.072006 99.0 205.051193 123.0 209.046295 140.0 245.080505 170.0 255.052505 22.0 269.065704 21.0 289.071411 915.0 303.085114 126.0 403.103912 80.0 421.112488 85.0 443.188995 80.0 463.123688 44.0 549.234924 284.0 561.197083 130.0 593.223328 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339019 PEPMASS=311.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 118.0358 Da; putative annotation: N/A; putative formula: C5H11O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-04h-3_IR002__011:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339019 SCANS=17480 59.771999 23.0 126.061203 29.0 134.036301 563.0 135.029404 27.0 149.059006 46.0 150.207108 24.0 171.848007 30.0 193.050095 999.0 311.1698 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339020 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 234.1625 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301306_JF_TARA_TREC_SPE_DOM_002_Z00_PPL_3_Neg:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339020 SCANS=17481 57.033501 140.0 59.012901 395.0 71.012802 204.0 71.049103 81.0 72.991898 119.0 73.028503 219.0 75.007797 391.0 78.917801 341.0 79.956398 243.0 80.916 330.0 80.964302 339.0 83.049202 96.0 85.028603 378.0 87.007797 182.0 95.012802 106.0 96.959099 356.0 97.028603 69.0 97.064796 94.0 99.007698 211.0 99.0439 72.0 109.028503 62.0 109.064903 68.0 111.044296 67.0 113.023399 699.0 117.018303 111.0 121.064903 61.0 126.9039 77.0 175.023605 160.0 177.054901 65.0 189.128006 59.0 203.107407 64.0 205.159607 770.0 217.123093 66.0 221.499695 107.0 231.138504 67.0 233.117905 62.0 233.154495 999.0 245.190704 97.0 259.204987 65.0 289.181213 158.0 316.988708 60.0 321.206512 96.0 333.170807 132.0 347.186401 74.0 365.105713 75.0 365.196411 121.0 365.238708 83.0 377.158203 96.0 409.139191 146.0 409.185791 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339021 PEPMASS=248.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 95.9246 Da; putative annotation: N/A; putative formula: HPS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:QC-Mix_1_NEG:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339021 SCANS=17482 52.105099 41.0 52.1078 45.0 53.241402 46.0 68.994598 584.0 92.920898 69.0 92.926804 364.0 94.924103 936.0 94.931099 46.0 95.1511 47.0 112.984596 999.0 112.992798 90.0 113.761398 55.0 113.769897 55.0 116.995003 165.0 118.991501 388.0 122.112396 47.0 128.390701 49.0 128.995697 65.0 136.909393 67.0 144.961197 313.0 146.957794 614.0 154.992096 81.0 164.994995 52.0 182.986801 198.0 188.950699 234.0 188.996597 62.0 190.853195 57.0 190.947998 514.0 192.928207 129.0 204.893402 92.0 220.924896 55.0 220.984299 66.0 224.388794 95.0 228.990906 74.0 248.581497 119.0 248.978302 123.0 249.079697 95.0 249.111801 55.0 249.150604 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339022 PEPMASS=839.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 660.2762 Da; putative annotation: N/A; putative formula: C31H44N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339022 SCANS=17483 59.003101 170.0 59.0126 308.0 59.737801 156.0 71.012604 255.0 73.276001 153.0 78.957703 333.0 82.313698 149.0 84.436996 141.0 85.028099 210.0 89.023102 255.0 98.081398 150.0 98.260902 197.0 101.022797 352.0 105.325302 132.0 113.023102 199.0 118.473801 147.0 127.5811 149.0 154.049301 207.0 156.167801 153.0 161.044403 308.0 181.780701 148.0 206.884003 156.0 214.562897 999.0 224.757904 199.0 247.080704 153.0 310.203888 160.0 350.235413 412.0 505.085205 149.0 552.033203 167.0 575.837524 145.0 737.795593 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339023 PEPMASS=511.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 170.0129 Da; putative annotation: N/A; putative formula: C7H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339023 SCANS=17484 55.624599 84.0 55.9519 84.0 59.013302 121.0 61.927502 89.0 67.007401 106.0 67.927299 96.0 71.013298 372.0 86.370499 109.0 89.0243 246.0 93.034401 178.0 101.024498 263.0 113.024498 176.0 119.034798 349.0 121.029602 172.0 125.0243 161.0 137.024902 203.0 143.035797 189.0 151.040298 987.0 161.045303 139.0 165.216507 114.0 176.417496 127.0 179.056305 199.0 320.944885 124.0 323.098694 963.0 359.075592 364.0 419.546112 170.0 511.120514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339024 PEPMASS=517.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 364.0557 Da; putative annotation: N/A; putative formula: C16H8N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339024 SCANS=17485 57.033901 27.0 65.002701 42.0 83.013496 73.0 93.034401 19.0 107.013901 129.0 109.029404 114.0 121.029297 19.0 123.008698 22.0 124.016502 19.0 125.024399 561.0 131.013702 29.0 133.029907 13.0 134.037399 14.0 135.045197 46.0 137.024307 121.0 139.039795 60.0 147.008606 99.0 149.024506 39.0 151.003693 728.0 152.011398 22.0 153.019394 432.0 161.024002 38.0 165.019196 98.0 166.027496 19.0 167.035507 52.0 169.014603 28.0 175.003601 437.0 177.019302 53.0 178.026398 14.0 178.998596 192.0 179.035095 31.0 181.014297 149.0 187.040298 24.0 191.034607 109.0 193.014099 796.0 195.029404 24.0 215.035202 64.0 229.013504 29.0 229.051102 21.0 233.045593 42.0 243.029602 15.0 257.04599 30.0 283.022797 22.0 291.049286 16.0 301.035614 118.0 313.056488 20.0 319.045685 999.0 341.05191 252.0 463.088287 224.0 481.097992 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339025 PEPMASS=402.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 253.1028 Da; putative annotation: N/A; putative formula: C8H22N3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339025 SCANS=17486 59.013199 61.0 60.016499 10.0 71.013298 190.0 72.0168 39.0 72.992699 14.0 73.028999 36.0 83.013496 19.0 85.029198 50.0 86.0326 15.0 87.008301 12.0 89.024101 139.0 90.027603 22.0 97.029198 11.0 99.008598 28.0 101.024399 154.0 102.027603 53.0 111.0084 20.0 113.024498 56.0 114.027702 15.0 125.0243 12.0 126.027603 10.0 131.035004 77.0 132.0383 29.0 143.0345 15.0 149.045593 44.0 150.048599 19.0 159.029602 10.0 161.045593 81.0 162.049301 51.0 233.066498 20.0 234.069504 23.0 269.103088 89.0 270.106415 224.0 293.086304 11.0 294.089386 15.0 402.147614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339026 PEPMASS=356.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 178.1012 Da; putative annotation: N/A; putative formula: C10H15N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_501:scan:5096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339026 SCANS=17487 57.935699 21.0 59.013599 20.0 64.9515 21.0 65.763 23.0 65.847298 22.0 66.410301 20.0 68.672699 19.0 79.807198 22.0 81.530899 22.0 89.024101 69.0 89.571503 19.0 90.094803 20.0 91.911301 31.0 107.061401 37.0 110.497597 25.0 114.973503 28.0 119.049896 112.0 121.029503 24.0 122.542397 23.0 145.029999 28.0 149.006195 53.0 150.014496 999.0 151.022507 43.0 165.002106 49.0 178.009598 298.0 193.020004 46.0 257.747894 23.0 258.5383 22.0 285.106689 49.0 313.101593 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339027 PEPMASS=521.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 17.9669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339027 SCANS=17488 71.014198 319.0 85.0299 46.0 87.009201 39.0 89.025002 381.0 95.014801 23.0 97.0308 35.0 101.025497 329.0 113.025803 274.0 119.036102 151.0 131.0354 23.0 143.034897 45.0 143.993301 22.0 161.044907 125.0 179.054703 113.0 221.066101 33.0 298.996185 27.0 323.098907 27.0 485.151703 999.0 521.129028 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339028 PEPMASS=437.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 268.2111 Da; putative annotation: N/A; putative formula: C11H24N8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_48:scan:44886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339028 SCANS=17489 152.995102 277.0 169.042007 999.0 391.2146 732.0 391.242889 319.0 391.242889 837.0 391.843414 345.0 419.243591 706.0 419.243591 711.0 420.239594 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339029 PEPMASS=669.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 490.366 Da; putative annotation: N/A; putative formula: C30H50O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339029 SCANS=17490 57.227402 183.0 59.012299 999.0 71.012299 561.0 81.468498 233.0 89.022903 782.0 92.955597 212.0 101.022697 305.0 101.662598 243.0 105.795303 221.0 111.321999 223.0 119.0336 375.0 125.095802 394.0 146.849503 251.0 149.394394 213.0 179.055099 395.0 187.096802 295.0 280.099304 228.0 327.696198 223.0 424.100189 250.0 470.595612 260.0 594.548584 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339030 PEPMASS=575.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 234.1092 Da; putative annotation: N/A; putative formula: C14H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339030 SCANS=17491 71.014297 84.0 89.022797 63.0 101.021698 50.0 113.0261 106.0 119.033699 145.0 125.031898 74.0 161.042801 232.0 161.050598 84.0 251.116699 999.0 295.123505 228.0 413.158813 405.0 413.172913 708.0 543.165588 541.0 575.21582 239.0 575.23938 955.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339031 PEPMASS=911.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 762.4554 Da; putative annotation: N/A; putative formula: C42H66O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339031 SCANS=17492 65.338799 92.0 65.377701 114.0 66.647903 103.0 71.012497 839.0 73.028198 209.0 75.007301 730.0 78.18 97.0 78.957802 241.0 85.028198 999.0 87.007401 275.0 87.044197 139.0 89.023003 501.0 92.926804 212.0 96.958702 151.0 96.968201 144.0 99.007599 502.0 100.896103 107.0 101.023003 186.0 103.038696 155.0 108.311302 129.0 113.023499 721.0 115.038498 130.0 121.592499 123.0 131.034103 695.0 143.033905 400.0 161.0233 153.0 163.060593 269.0 181.736496 109.0 190.936401 105.0 191.557098 116.0 205.071701 289.0 212.735001 134.0 229.455597 129.0 268.782013 108.0 300.14679 139.0 408.161285 118.0 408.564911 142.0 408.7724 155.0 412.445007 116.0 418.714386 102.0 588.03949 158.0 606.04071 115.0 680.886475 125.0 911.498474 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339032 PEPMASS=515.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AC000844 Ctrinin hydrate|(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (delta mass: 248.1393 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_52:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339032 SCANS=17493 267.089905 598.0 451.203705 487.0 451.21051 999.0 451.213898 847.0 451.220612 720.0 453.220795 517.0 458.944794 61.0 469.216003 680.0 470.218109 213.0 471.214294 421.0 471.535095 56.0 472.359985 51.0 497.212494 918.0 497.216003 664.0 497.216003 781.0 497.219513 588.0 497.219513 801.0 497.230194 396.0 497.230194 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339033 PEPMASS=609.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 460.1548 Da; putative annotation: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339033 SCANS=17494 53.155201 61.0 53.813999 60.0 59.012402 611.0 69.032997 72.0 71.012299 361.0 73.028 96.0 75.992996 66.0 79.054001 85.0 85.027802 116.0 89.023003 999.0 96.968102 143.0 97.064301 221.0 98.570297 78.0 99.007301 163.0 101.023102 232.0 113.023201 237.0 115.038803 88.0 125.0233 437.0 131.0336 181.0 139.847504 83.0 141.054596 342.0 149.044601 353.0 153.018494 75.0 168.041794 198.0 183.065399 170.0 185.148102 76.0 195.065994 85.0 196.197403 107.0 278.270996 79.0 283.120087 138.0 328.209412 82.0 425.128296 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339034 PEPMASS=279.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 116.0454 Da; putative annotation: 2-Deoxy-D-ribose; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339034 SCANS=17495 57.033298 22.0 59.014301 840.0 61.988499 30.0 68.995499 16.0 71.013901 68.0 71.049797 32.0 79.953796 25.0 80.917702 60.0 80.966904 17.0 81.0364 26.0 83.025299 39.0 84.008904 61.0 85.029198 105.0 89.022797 18.0 94.028099 46.0 99.042099 19.0 101.0326 29.0 107.044098 49.0 112.986 30.0 113.0354 553.0 115.015099 20.0 115.039902 999.0 115.077797 46.0 125.030197 21.0 127.038696 37.0 133.050903 22.0 137.060196 22.0 141.054901 11.0 151.039597 23.0 157.072601 60.0 162.092804 24.0 163.0634 36.0 164.048401 12.0 178.074493 13.0 189.091599 78.0 201.069595 13.0 207.069305 55.0 219.077194 531.0 235.143799 44.0 279.021912 32.0 279.047699 32.0 279.078613 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339035 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 204.1154 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339035 SCANS=17496 57.033501 190.0 59.012901 466.0 71.012604 192.0 72.992203 473.0 73.028397 285.0 75.007698 180.0 81.0336 134.0 83.049202 150.0 85.028297 282.0 87.0075 270.0 87.0438 140.0 97.028503 171.0 99.0075 138.0 99.044098 147.0 101.022903 112.0 107.049004 111.0 109.028297 115.0 110.023399 111.0 111.0439 125.0 113.023697 344.0 113.0597 116.0 115.038803 103.0 121.065102 137.0 123.044098 222.0 125.023003 154.0 127.039101 110.0 135.044403 147.0 135.080505 131.0 137.060303 179.0 149.059402 104.0 151.074905 120.0 163.076294 117.0 171.080399 103.0 175.076096 102.0 177.091904 102.0 179.069305 108.0 189.0905 167.0 203.106293 239.0 207.102097 135.0 217.0867 146.0 219.836899 530.0 273.113708 137.0 291.126587 128.0 317.140411 109.0 351.148102 188.0 353.125397 280.0 361.142914 134.0 379.099304 113.0 397.112213 879.0 397.162109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339036 PEPMASS=674.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 479.6936 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339036 SCANS=17497 54.142899 65.0 65.386902 65.0 71.013 60.0 75.007599 260.0 78.958199 175.0 80.629898 53.0 85.027397 75.0 86.472504 55.0 87.007202 71.0 92.926903 195.0 94.923798 110.0 96.959 320.0 96.9683 209.0 99.0075 71.0 105.017998 222.0 111.975403 68.0 129.0186 140.0 132.029404 128.0 135.0289 202.0 155.6819 55.0 162.257599 60.0 165.039703 225.0 195.0504 999.0 221.766998 97.0 259.022888 84.0 442.790314 235.0 460.791687 263.0 471.820892 67.0 478.787506 249.0 508.538208 75.0 518.762085 77.0 522.745789 432.0 540.750427 340.0 558.754211 122.0 602.702576 243.0 620.706482 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339037 PEPMASS=753.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-oxoheptan-3-yl 6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.beta.-D-glucopyranoside (delta mass: 132.0398 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:8122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339037 SCANS=17498 52.747002 125.0 59.012901 415.0 62.770199 128.0 69.264801 133.0 69.6418 129.0 71.012802 395.0 78.791397 138.0 89.023399 513.0 100.207703 129.0 102.769897 129.0 104.692101 136.0 113.023903 133.0 115.883301 137.0 117.113197 127.0 128.035095 137.0 131.034195 185.0 149.044296 236.0 175.039597 338.0 193.049805 634.0 222.181503 240.0 235.061493 205.0 265.072205 999.0 325.093414 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339038 PEPMASS=483.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 142.0743 Da; putative annotation: N/A; putative formula: C6H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339038 SCANS=17499 59.012901 146.0 71.012802 131.0 89.0233 240.0 92.757202 48.0 101.023499 197.0 102.815804 40.0 113.023102 105.0 119.033699 124.0 128.034393 123.0 131.034698 42.0 141.066101 283.0 159.077194 136.0 161.043594 79.0 169.026001 72.0 171.076904 999.0 179.055695 90.0 200.056305 76.0 213.087601 58.0 221.872299 47.0 231.098907 137.0 269.24649 49.0 290.088104 94.0 306.195496 52.0 355.359009 52.0 419.378204 59.0 483.139404 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339039 PEPMASS=493.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC3:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339039 SCANS=17500 50.264702 16.0 59.012402 246.0 64.587402 17.0 65.991302 18.0 66.004799 19.0 70.487099 16.0 71.012497 173.0 73.028 46.0 82.163597 17.0 83.012199 21.0 85.028 44.0 89.022903 80.0 92.273399 18.0 96.0037 16.0 101.022903 149.0 103.038902 134.0 106.331802 17.0 119.033798 38.0 125.023102 202.0 135.7061 19.0 139.038498 22.0 162.837402 18.0 163.059998 207.0 182.763596 20.0 227.321503 21.0 247.082199 25.0 307.103088 276.0 447.151489 999.0 448.155212 93.0 475.333099 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339040 PEPMASS=196.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339040 SCANS=17501 59.0135 331.0 65.256599 66.0 84.008904 172.0 106.066101 116.0 108.081596 87.0 110.024803 88.0 113.456497 88.0 123.032303 266.0 124.040298 125.0 137.048203 72.0 152.071396 999.0 159.158401 75.0 168.310501 80.0 196.060303 566.0 196.098297 109.0 196.465393 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339041 PEPMASS=289.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 96.0188 Da; putative annotation: N/A; putative formula: CN6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339041 SCANS=17502 59.012299 317.0 71.012299 298.0 72.9916 109.0 73.027901 358.0 75.007103 118.0 78.957497 499.0 83.012398 84.0 85.008698 58.0 85.027901 330.0 87.007401 92.0 89.022797 143.0 94.979301 104.0 96.958397 53.0 96.968002 51.0 97.027901 60.0 99.007401 89.0 99.043701 50.0 101.022903 543.0 102.987099 64.0 103.038597 97.0 105.017799 159.0 113.022903 233.0 115.0019 50.0 115.019203 160.0 117.017799 61.0 119.0336 279.0 125.022903 75.0 126.987503 68.0 127.001404 60.0 129.017899 167.0 131.0336 149.0 133.012894 179.0 133.049103 103.0 135.029007 114.0 139.001801 61.0 143.033707 61.0 147.028702 250.0 149.044205 95.0 157.0298 65.0 161.044205 181.0 187.040695 196.0 191.055206 224.0 199.009201 61.0 221.065994 999.0 229.052994 58.0 238.909805 55.0 243.048904 51.0 260.89151 92.0 289.046204 75.0 289.079407 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339042 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H7:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339042 SCANS=17503 57.033798 116.0 59.013199 999.0 71.013298 552.0 71.049698 105.0 72.992599 92.0 73.0289 246.0 75.008202 77.0 83.049797 174.0 85.029099 820.0 87.0084 240.0 87.044701 97.0 89.024101 232.0 95.049896 87.0 97.065399 87.0 99.044899 169.0 101.0242 289.0 103.040001 205.0 109.065903 122.0 112.985603 180.0 113.024498 161.0 113.060699 84.0 115.040199 212.0 117.019203 94.0 117.055702 534.0 121.029404 99.0 125.060997 93.0 129.055893 82.0 131.035095 103.0 131.071198 81.0 139.076599 100.0 143.034805 146.0 145.087204 253.0 146.090607 74.0 151.076202 91.0 163.061996 91.0 165.019608 73.0 165.092499 79.0 165.128204 70.0 205.071793 218.0 207.139404 129.0 209.118103 376.0 211.098206 81.0 213.075394 74.0 225.150299 159.0 235.133408 96.0 253.1465 75.0 269.139313 312.0 297.099091 101.0 297.134491 337.0 297.171204 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339043 PEPMASS=449.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 270.219 Da; putative annotation: N/A; putative formula: C16H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339043 SCANS=17504 55.017399 23.0 59.009899 18.0 59.012501 222.0 65.469704 15.0 67.925797 14.0 71.009102 17.0 71.012497 195.0 72.991501 48.0 73.028 71.0 76.419296 14.0 83.012299 38.0 85.028099 89.0 87.007202 25.0 88.986298 19.0 89.023003 112.0 95.012299 25.0 99.007103 41.0 101.023003 191.0 101.924004 14.0 102.2901 15.0 103.515198 15.0 109.027901 42.0 111.007599 35.0 113.022797 72.0 117.032799 17.0 119.0336 39.0 121.769402 17.0 133.028503 23.0 135.0439 215.0 136.046707 15.0 137.023407 30.0 149.614899 16.0 161.023605 87.0 162.027206 22.0 179.034103 52.0 197.046005 19.0 206.097198 14.0 227.034393 17.0 240.990005 20.0 255.029404 43.0 269.213104 84.0 283.023804 51.0 284.031891 143.0 285.039886 45.0 285.207703 19.0 287.222504 814.0 396.174591 16.0 431.264801 49.0 449.275513 999.0 449.369385 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339044 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339044 SCANS=17505 57.034401 45.0 59.013699 257.0 71.014 180.0 72.993202 60.0 73.029602 97.0 75.008904 79.0 78.959198 320.0 79.957603 58.0 80.965302 365.0 83.013901 67.0 85.029602 150.0 87.008797 52.0 89.024597 126.0 94.990501 55.0 96.960197 695.0 96.969803 57.0 99.009003 95.0 101.024597 170.0 111.009102 79.0 113.024696 253.0 119.993401 51.0 125.024803 56.0 126.905197 423.0 130.992996 70.0 143.035599 60.0 151.051498 138.0 151.076797 82.0 154.063507 57.0 160.842697 50.0 161.045898 124.0 161.880493 47.0 171.006607 90.0 193.072006 999.0 195.041504 129.0 195.077499 92.0 195.1147 51.0 195.139206 240.0 203.056305 70.0 217.516693 142.0 221.048401 55.0 223.028595 217.0 238.891602 64.0 238.921097 469.0 239.021698 246.0 239.035599 199.0 239.057098 121.0 239.067703 78.0 239.078094 122.0 239.090607 45.0 239.104004 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339045 PEPMASS=452.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 291.1677 Da; putative annotation: N/A; putative formula: C13H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E6:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339045 SCANS=17506 58.194698 171.0 59.0131 233.0 59.895901 161.0 63.076801 174.0 69.495903 157.0 70.959602 167.0 71.013199 384.0 73.028999 272.0 85.029099 268.0 101.024696 596.0 105.255898 182.0 110.739098 205.0 113.024399 243.0 114.127998 174.0 119.358299 217.0 128.847702 213.0 131.035004 261.0 161.0457 420.0 180.144302 254.0 277.166412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339046 PEPMASS=518.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 429.2767 Da; putative annotation: N/A; putative formula: C20H39N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339046 SCANS=17507 50.542801 316.0 58.021099 300.0 59.012199 879.0 64.519798 317.0 71.012398 999.0 72.297798 315.0 72.991501 627.0 89.023003 961.0 95.168503 351.0 101.023201 518.0 121.051201 346.0 125.096199 964.0 125.2033 397.0 126.099602 555.0 171.102402 470.0 179.319595 353.0 187.097305 443.0 206.730301 392.0 259.396301 423.0 334.993286 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339047 PEPMASS=424.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 67.807 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096857_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339047 SCANS=17508 50.149799 73.0 54.660599 94.0 59.012299 230.0 61.986401 92.0 71.0121 342.0 73.027901 128.0 75.007103 407.0 80.915398 310.0 82.451103 93.0 85.027901 168.0 87.007103 257.0 89.022797 498.0 90.040802 100.0 92.926201 346.0 94.923698 141.0 95.012497 110.0 95.332001 91.0 96.958504 660.0 97.028 156.0 99.006798 124.0 101.022797 454.0 104.033699 305.0 113.022903 388.0 119.0336 396.0 128.033798 396.0 129.018204 134.0 129.529297 98.0 131.081604 185.0 135.027298 114.0 150.297394 131.0 154.060394 255.0 158.976898 209.0 159.028 150.0 161.044907 242.0 161.992706 331.0 168.026993 159.0 172.022095 126.0 174.955399 118.0 179.055695 120.0 195.049301 229.0 206.344803 116.0 211.970795 231.0 221.064896 243.0 227.983002 129.0 250.007401 116.0 288.936707 148.0 289.041809 148.0 296.163788 104.0 357.102905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339048 PEPMASS=536.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 167.0278 Da; putative annotation: N/A; putative formula: C11H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339048 SCANS=17509 57.0341 12.0 59.016399 49.0 71.013702 47.0 72.993301 74.0 73.028801 108.0 85.028702 219.0 87.008904 236.0 89.023804 45.0 95.016899 23.0 99.007797 20.0 101.025101 60.0 113.023697 294.0 115.002701 318.0 131.033798 190.0 133.013306 14.0 157.014496 193.0 163.028397 20.0 175.023193 999.0 179.051193 11.0 193.035904 489.0 194.046204 22.0 229.032501 132.0 235.044495 24.0 273.026215 203.0 291.035706 182.0 307.060303 14.0 309.048798 28.0 333.046509 14.0 351.05481 267.0 352.046387 30.0 369.064087 61.0 369.075409 68.0 393.063202 71.0 467.067505 17.0 509.076508 54.0 518.128113 63.0 527.088806 163.0 536.096619 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339049 PEPMASS=829.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 636.3673 Da; putative annotation: N/A; putative formula: C39H48N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339049 SCANS=17510 58.005001 167.0 59.012699 466.0 65.038399 123.0 67.295898 123.0 71.012802 839.0 72.991997 750.0 73.254097 171.0 73.268501 187.0 73.332901 122.0 75.007698 516.0 76.518402 129.0 76.560699 138.0 80.061401 151.0 83.971703 119.0 85.028503 610.0 87.0075 168.0 89.0233 249.0 90.195 126.0 91.939201 161.0 99.007698 303.0 102.955597 298.0 112.015701 150.0 112.984596 637.0 113.023499 879.0 113.321404 127.0 118.265999 121.0 122.467102 124.0 123.779099 124.0 131.039993 131.0 153.016602 153.0 154.995407 517.0 157.013596 158.0 158.303894 136.0 163.099304 145.0 193.035202 735.0 210.257599 395.0 257.026886 163.0 263.9133 128.0 303.502014 180.0 305.174011 139.0 311.946991 151.0 353.45459 132.0 393.113007 128.0 411.848389 130.0 431.553802 135.0 431.952911 134.0 598.751587 141.0 620.295288 146.0 681.456116 163.0 829.404907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339050 PEPMASS=518.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 339.1619 Da; putative annotation: N/A; putative formula: C16H25N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:3100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339050 SCANS=17511 71.014099 249.0 83.014099 23.0 85.029999 64.0 85.731598 11.0 87.009003 24.0 89.024803 405.0 92.051003 11.0 94.066704 158.0 95.014397 41.0 101.024902 350.0 112.0233 14.0 113.025002 195.0 115.004204 14.0 119.035599 195.0 120.046097 133.0 120.082497 184.0 131.035706 40.0 134.028793 16.0 135.066803 29.0 136.041107 11.0 138.056793 395.0 139.060394 13.0 143.035797 73.0 149.046295 23.0 161.0466 45.0 162.056793 13.0 164.036407 112.0 164.072601 289.0 165.039001 12.0 171.037003 18.0 173.076401 254.0 173.475693 38.0 175.072495 16.0 179.057098 107.0 182.0466 32.0 193.189301 13.0 206.0466 15.0 224.058899 12.0 252.119507 16.0 274.480591 11.0 296.109314 12.0 300.111206 39.0 312.141113 187.0 338.156586 218.0 356.167511 117.0 358.163208 58.0 472.087006 14.0 474.195709 113.0 490.092285 30.0 518.221313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339051 PEPMASS=368.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 177.0787 Da; putative annotation: N/A; putative formula: C10H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339051 SCANS=17512 55.110199 41.0 59.012798 163.0 66.944603 37.0 68.971497 37.0 70.351402 35.0 71.012901 102.0 72.426201 39.0 73.955101 40.0 85.028198 55.0 87.007698 82.0 89.0233 223.0 89.815399 40.0 92.4851 35.0 92.750198 34.0 93.033501 160.0 94.036797 63.0 99.476997 36.0 101.0233 158.0 111.044098 41.0 113.0233 85.0 119.033897 146.0 124.336304 38.0 173.045105 159.0 174.048004 112.0 186.644104 36.0 191.055405 999.0 192.058807 644.0 193.049896 55.0 194.053604 118.0 322.128906 579.0 327.160309 41.0 340.192688 37.0 352.577911 41.0 368.106812 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339052 PEPMASS=343.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX3T2:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339052 SCANS=17513 121.945 119.0 151.025894 824.0 283.067108 999.0 305.047211 63.0 343.024811 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339053 PEPMASS=247.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 15.0249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F12_213:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339053 SCANS=17514 51.7262 18.0 55.470299 20.0 58.095299 20.0 82.397499 22.0 87.482399 26.0 110.820503 27.0 119.355598 19.0 122.969803 40.0 128.199997 19.0 141.728195 26.0 147.082199 34.0 159.045502 55.0 173.060699 32.0 174.068207 59.0 186.603104 23.0 189.091904 183.0 199.076599 48.0 204.115295 42.0 214.100098 70.0 229.123306 52.0 232.087204 43.0 232.110397 999.0 247.133606 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339054 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 176.0896 Da; putative annotation: N/A; putative formula: C7H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:3992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339054 SCANS=17515 150.131195 19.0 156.140594 24.0 157.072998 56.0 165.169907 10.0 175.074097 551.0 176.017899 24.0 187.322495 12.0 193.088196 113.0 193.998001 34.0 195.201797 20.0 216.247299 13.0 217.1978 43.0 233.072906 528.0 234.124695 55.0 255.086105 96.0 263.230194 14.0 273.222412 11.0 275.262695 39.0 276.269287 205.0 277.100006 999.0 278.202087 65.0 331.347687 14.0 337.25 12.0 347.406708 12.0 355.38089 12.0 364.110291 18.0 372.155701 27.0 373.002197 16.0 374.068115 20.0 375.002899 30.0 378.058411 12.0 385.222107 40.0 388.205811 17.0 391.181213 314.0 392.231812 16.0 393.156097 13.0 406.158905 32.0 406.830597 20.0 407.540985 18.0 408.337006 19.0 409.212311 18.0 420.291107 20.0 421.304596 10.0 422.321289 18.0 434.240204 69.0 435.145111 451.0 436.017487 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339055 PEPMASS=676.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 509.139 Da; putative annotation: N/A; putative formula: C20H31NO10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:12220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339055 SCANS=17516 57.244701 42.0 60.062801 38.0 61.9869 999.0 64.702904 39.0 64.773499 36.0 67.3153 39.0 68.137299 39.0 70.503899 47.0 80.106903 39.0 80.738899 35.0 83.012497 71.0 92.177597 147.0 109.028099 86.0 112.9841 112.0 123.043999 252.0 125.023201 443.0 129.974594 252.0 141.145493 47.0 146.964798 48.0 151.002701 56.0 167.034103 864.0 179.034393 112.0 191.945602 48.0 197.962296 48.0 265.951385 70.0 286.615814 50.0 289.072205 128.0 318.402496 45.0 362.604309 47.0 428.289398 54.0 451.125702 721.0 452.129486 105.0 497.47641 54.0 509.453094 50.0 613.17981 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339056 PEPMASS=469.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 290.1369 Da; putative annotation: N/A; putative formula: C16H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:10077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339056 SCANS=17517 71.012398 308.0 72.0159 11.0 72.991898 14.0 73.028099 72.0 83.012398 25.0 85.028099 71.0 87.007401 19.0 89.023003 330.0 90.026398 15.0 95.012604 16.0 99.007401 32.0 101.016296 13.0 101.023102 291.0 112.984299 110.0 113.023003 152.0 119.033699 140.0 125.023201 22.0 129.974594 999.0 131.033997 36.0 143.033798 45.0 149.044693 20.0 159.028397 17.0 161.044495 119.0 179.055298 267.0 180.971893 11.0 197.962601 226.0 221.066498 84.0 248.960693 31.0 261.134613 13.0 265.950714 131.0 333.937897 28.0 423.1875 684.0 424.190796 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339057 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 147.1142 Da; putative annotation: N/A; putative formula: C9H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-88:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339057 SCANS=17518 72.992996 48.0 92.050201 20.0 102.948402 12.0 109.065697 16.0 119.049896 10.0 120.045197 25.0 135.081497 26.0 146.938293 36.0 147.044998 64.0 149.071701 999.0 149.133194 13.0 150.019196 19.0 150.075302 82.0 159.055893 46.0 161.071594 22.0 171.102402 29.0 175.051102 23.0 177.066498 331.0 178.070297 28.0 178.0867 243.0 179.090302 25.0 185.118103 16.0 189.066101 11.0 190.928406 13.0 191.046097 32.0 193.122803 43.0 194.126099 36.0 197.1185 10.0 206.097107 10.0 207.040497 36.0 235.132797 11.0 245.190704 30.0 247.094894 23.0 248.097794 18.0 249.148895 39.0 250.086807 20.0 255.123398 31.0 256.126709 39.0 268.062714 17.0 277.105408 17.0 278.107788 23.0 281.129486 25.0 289.180511 243.0 290.183685 50.0 297.124786 10.0 307.191101 36.0 323.997101 15.0 325.119598 38.0 325.180603 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339058 PEPMASS=1572.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.8023 Da; putative annotation: N/A; putative formula: C64H116N2O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:5780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339058 SCANS=17519 83.0131 77.0 85.028702 30.0 87.008003 655.0 89.023598 98.0 95.012802 16.0 97.028397 21.0 98.060204 24.0 100.039597 36.0 101.023697 108.0 108.044899 24.0 109.028603 22.0 110.023499 14.0 112.039597 50.0 113.023598 121.0 114.055199 19.0 115.003098 20.0 119.034103 55.0 125.023804 17.0 126.055298 94.0 131.034302 17.0 136.039093 21.0 138.055496 46.0 140.070404 14.0 142.050095 116.0 143.034302 39.0 150.055405 36.0 153.0186 16.0 154.050201 207.0 161.044907 26.0 166.050293 17.0 168.065308 49.0 170.045502 60.0 179.055099 37.0 180.066299 19.0 184.060898 17.0 202.070694 14.0 221.0672 14.0 272.077606 19.0 281.24881 66.0 282.253387 14.0 283.262207 21.0 290.088104 999.0 303.233002 107.0 304.234406 21.0 305.035797 29.0 308.296814 16.0 364.123291 27.0 592.569519 50.0 754.610779 18.0 916.661011 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339059 PEPMASS=907.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 746.2277 Da; putative annotation: N/A; putative formula: C56H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC152:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339059 SCANS=17520 71.012398 260.0 73.028198 226.0 77.505096 127.0 78.3237 118.0 85.028603 125.0 89.023102 264.0 91.902199 125.0 91.907204 181.0 94.370796 132.0 94.5924 105.0 97.027802 206.0 101.023102 761.0 113.023201 127.0 113.075996 119.0 119.033501 134.0 137.834 133.0 161.0448 999.0 179.056 273.0 181.361404 129.0 221.065308 404.0 246.897797 179.0 274.714294 138.0 306.797791 131.0 333.330505 162.0 427.146698 579.0 589.200317 767.0 709.244324 311.0 771.461914 210.0 790.815186 155.0 878.553711 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339060 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220912_ACN_10:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339060 SCANS=17521 51.531898 87.0 59.010601 95.0 59.013401 181.0 60.259998 93.0 60.401798 92.0 71.013199 150.0 73.029198 367.0 74.465599 98.0 85.029503 151.0 88.119797 114.0 89.024696 151.0 101.024498 256.0 113.025398 143.0 131.035904 129.0 148.782104 134.0 161.045197 999.0 165.096603 112.0 198.264008 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339061 PEPMASS=611.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 462.1164 Da; putative annotation: N/A; putative formula: C22H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339061 SCANS=17522 59.012501 31.0 71.012299 51.0 73.028 46.0 85.028198 63.0 89.023102 140.0 92.657799 41.0 92.662697 32.0 95.157501 25.0 101.023201 203.0 113.022903 216.0 119.034203 49.0 130.261902 27.0 131.033798 379.0 143.034393 33.0 149.044601 32.0 179.056305 195.0 263.079498 34.0 267.440796 30.0 293.088593 60.0 323.099701 30.0 425.132294 999.0 497.152588 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339062 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 9.9471 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB1:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339062 SCANS=17523 55.020199 188.0 57.035099 144.0 58.030399 97.0 59.013802 999.0 71.013199 160.0 84.007896 407.0 85.027496 380.0 94.027496 62.0 100.046997 254.0 112.039398 134.0 114.019402 102.0 158.056107 239.0 160.056702 321.0 166.049698 163.0 176.092804 337.0 204.052399 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339063 PEPMASS=295.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 15.0175 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:3302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339063 SCANS=17524 59.012402 20.0 68.994301 10.0 70.0075 11.0 112.983902 13.0 217.619598 28.0 225.054306 15.0 228.989197 12.0 230.986206 13.0 240.078995 11.0 252.042206 14.0 253.050507 94.0 253.085907 22.0 253.156494 10.0 254.053604 16.0 254.985794 10.0 256.984497 18.0 265.014404 296.0 266.0177 44.0 267.066101 12.0 268.073914 13.0 276.990112 15.0 277.18161 11.0 279.197296 11.0 280.037811 999.0 280.065887 23.0 280.111511 13.0 281.042786 279.0 282.046997 40.0 282.125793 11.0 294.984192 28.0 295.029297 15.0 295.061401 481.0 295.093292 18.0 295.129303 73.0 295.191986 31.0 295.22821 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339064 PEPMASS=155.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 88.9298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339064 SCANS=17525 65.013603 21.0 65.013901 36.0 65.014099 45.0 65.014397 34.0 65.014603 19.0 67.028297 15.0 67.028503 18.0 67.028801 52.0 67.028999 188.0 67.029297 495.0 67.029602 827.0 67.0298 999.0 67.030098 731.0 67.030296 409.0 67.030602 128.0 67.030899 35.0 67.031097 15.0 67.031403 11.0 89.940697 13.0 89.941101 14.0 114.934402 15.0 114.934998 52.0 114.9356 97.0 114.936203 138.0 114.936798 120.0 114.937401 73.0 114.938004 30.0 128.951401 10.0 128.952103 14.0 153.947495 13.0 155.958801 11.0 155.959702 35.0 155.960602 125.0 155.961502 263.0 155.962494 412.0 155.963394 421.0 155.964294 275.0 155.965195 136.0 155.966095 39.0 155.967102 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339065 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 152.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S017:scan:12495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339065 SCANS=17526 113.0242 252.0 130.021606 31.0 130.067902 78.0 131.035904 79.0 157.014206 35.0 162.021301 53.0 174.051102 73.0 175.022095 79.0 175.034698 98.0 193.034302 999.0 194.036606 72.0 194.052002 39.0 218.084503 41.0 302.117615 224.0 303.110291 64.0 339.05719 136.0 339.076813 85.0 339.093506 341.0 340.049805 34.0 340.061401 60.0 340.090698 144.0 341.060394 34.0 341.082489 238.0 341.104706 43.0 341.123993 204.0 341.139496 34.0 341.16861 137.0 341.201294 34.0 342.077606 154.0 342.11969 25.0 342.141998 51.0 342.171387 51.0 343.042206 51.0 343.096588 128.0 343.130615 179.0 343.150208 264.0 343.174988 68.0 344.083313 231.0 344.158508 85.0 345.074493 34.0 345.086304 104.0 345.100311 44.0 345.156311 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339066 PEPMASS=903.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 644.4992 Da; putative annotation: N/A; putative formula: C44H68OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:4258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339066 SCANS=17527 78.958504 339.0 96.968803 345.0 128.353806 140.0 152.995193 195.0 216.282501 299.0 216.303299 197.0 222.999603 187.0 241.011093 801.0 255.233597 769.0 259.024414 173.0 281.248901 999.0 311.297485 181.0 361.683807 150.0 417.242188 280.0 553.277588 157.0 579.295715 198.0 835.533386 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339067 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 374.3031 Da; putative annotation: N/A; putative formula: C21H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339067 SCANS=17528 59.013901 648.0 69.706703 215.0 71.013802 999.0 77.4534 209.0 79.673203 225.0 85.029404 279.0 85.5084 230.0 89.0243 253.0 101.0243 690.0 161.0466 378.0 180.272797 269.0 345.298615 399.0 507.354797 851.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339068 PEPMASS=258.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 92.963 Da; putative annotation: N/A; putative formula: NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339068 SCANS=17529 79.956703 57.0 79.957001 98.0 79.957397 124.0 79.957703 95.0 79.958 55.0 122.023201 77.0 122.023903 173.0 122.024498 276.0 122.0252 298.0 122.025803 201.0 122.026398 104.0 123.032997 37.0 134.059998 48.0 134.060699 81.0 134.061493 99.0 134.062195 73.0 134.062897 42.0 135.043594 107.0 135.044296 214.0 135.045105 326.0 135.045807 316.0 135.0466 202.0 135.047302 95.0 150.054398 103.0 150.055298 185.0 150.056107 253.0 150.057007 210.0 150.057907 126.0 150.058807 48.0 160.040497 34.0 163.025208 50.0 163.026093 116.0 163.0271 188.0 163.028107 209.0 163.029099 144.0 163.030106 76.0 165.039398 43.0 165.040405 160.0 165.041397 463.0 165.042404 787.0 165.043396 999.0 165.044403 762.0 165.045395 443.0 165.046402 146.0 165.047394 42.0 178.049194 84.0 178.0504 139.0 178.051498 164.0 178.052597 118.0 178.053696 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339069 PEPMASS=283.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 67.989 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339069 SCANS=17530 86.028099 135.0 92.050903 387.0 116.050301 779.0 130.087799 106.0 140.062103 98.0 142.059494 25.0 142.068298 433.0 143.064499 50.0 144.076004 174.0 154.058594 51.0 156.070908 130.0 168.111603 54.0 169.088898 108.0 171.090103 865.0 215.082794 999.0 237.0625 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339070 PEPMASS=275.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 98.0004 Da; putative annotation: N/A; putative formula: C4H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339070 SCANS=17531 59.012501 478.0 71.012497 627.0 71.521004 266.0 75.007103 185.0 79.052399 182.0 85.028198 289.0 87.007599 187.0 115.002098 613.0 115.019699 244.0 118.085403 147.0 124.9869 231.0 125.487602 179.0 126.039497 154.0 129.018005 216.0 141.488403 165.0 157.157593 178.0 159.009293 222.0 163.740799 172.0 275.021912 301.0 275.059296 999.0 275.084015 189.0 275.125397 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339071 PEPMASS=728.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 292.0878 Da; putative annotation: N/A; putative formula: C16H13N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339071 SCANS=17532 119.049896 58.0 157.012497 67.0 157.019897 22.0 273.158813 118.0 290.187012 242.0 316.169708 443.0 329.250092 97.0 436.223206 999.0 436.253113 186.0 437.206696 112.0 437.23111 37.0 728.397522 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339072 PEPMASS=378.919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 199.8628 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339072 SCANS=17533 59.012402 115.0 69.9813 19.0 69.985001 12.0 71.012299 96.0 73.027901 16.0 80.963402 11.0 82.959396 24.0 85.027702 13.0 87.007202 10.0 89.023003 215.0 92.926498 12.0 94.923599 19.0 97.297699 16.0 101.023003 117.0 113.023201 68.0 119.033897 77.0 125.023102 14.0 131.033798 12.0 143.033798 42.0 144.868805 58.0 146.865494 35.0 149.044296 15.0 161.0448 75.0 166.980698 12.0 179.055298 356.0 179.071503 11.0 181.059494 13.0 189.013306 15.0 221.065994 83.0 227.002594 53.0 260.874298 10.0 268.971802 17.0 281.088104 11.0 319.053497 999.0 321.056488 70.0 341.013794 22.0 341.109497 24.0 361.019714 39.0 379.004303 37.0 379.028503 55.0 379.082703 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339073 PEPMASS=573.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 392.1259 Da; putative annotation: N/A; putative formula: C23H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339073 SCANS=17534 83.013802 56.0 89.003304 13.0 93.0345 177.0 97.029503 50.0 119.050201 612.0 119.055397 17.0 119.0578 16.0 121.029503 66.0 124.016602 56.0 138.032303 26.0 139.0401 29.0 145.029602 30.0 149.995895 32.0 152.011505 100.0 163.0401 34.0 164.011597 17.0 165.019394 541.0 165.027206 12.0 166.027206 318.0 173.501007 12.0 177.019302 22.0 178.027206 29.0 179.035095 17.0 181.050705 997.0 181.059692 17.0 181.065094 18.0 189.055695 15.0 193.050598 155.0 202.078796 62.0 202.095703 15.0 226.063705 12.0 254.058502 19.0 269.082092 21.0 285.076904 739.0 285.093689 11.0 287.092499 999.0 287.109589 15.0 287.121399 11.0 483.181396 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339074 PEPMASS=152.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 84.991 Da; putative annotation: N/A; putative formula: CH-1N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:8909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339074 SCANS=17535 65.014999 580.0 65.997704 250.0 66.008698 50.0 67.0298 999.0 68.0121 190.0 68.021797 76.0 69.008698 243.0 71.020897 26.0 72.007004 52.0 80.011703 83.0 81.012901 111.0 81.043198 166.0 82.024902 84.0 82.033203 56.0 82.039803 125.0 83.022598 168.0 84.011597 85.0 85.037201 57.0 91.028397 147.0 95.026497 330.0 96.009003 151.0 97.042099 197.0 98.0233 152.0 106.040901 143.0 107.022697 127.0 110.0354 258.0 111.019501 421.0 122.034203 306.0 124.0065 103.0 124.018997 103.0 125.000298 206.0 125.034897 413.0 134.035706 285.0 135.024597 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339075 PEPMASS=638.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 97.9759 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_2:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339075 SCANS=17536 134.047104 16.0 158.934494 46.0 272.958191 38.0 328.041901 155.0 331.931213 25.0 346.054199 85.0 408.001709 18.0 408.021606 18.0 426.031311 38.0 442.00351 19.0 463.967896 49.0 538.406921 11.0 540.054993 999.0 558.067322 119.0 558.085815 22.0 578.000916 22.0 638.015015 87.0 638.035828 81.0 638.079102 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339076 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339076 SCANS=17537 57.034302 236.0 59.0135 999.0 69.034302 334.0 71.013702 412.0 72.992897 466.0 73.029198 466.0 73.921402 227.0 75.008499 668.0 76.7201 207.0 79.957298 288.0 80.964897 449.0 83.050301 300.0 85.029404 474.0 87.008499 427.0 88.3545 203.0 95.050102 325.0 97.029404 293.0 99.008499 228.0 109.065201 286.0 111.045097 563.0 121.065498 218.0 123.045197 344.0 125.060799 385.0 137.060394 352.0 139.076401 359.0 139.409607 194.0 149.059906 250.0 154.456802 204.0 205.525894 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339077 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 176.1207 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_097:scan:3490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339077 SCANS=17538 57.033501 552.0 59.012798 944.0 71.012802 261.0 71.049301 306.0 72.992699 343.0 73.028198 368.0 83.049896 253.0 85.028999 297.0 85.064903 236.0 87.007599 999.0 97.029099 201.0 97.064499 296.0 99.044701 323.0 109.065002 356.0 111.043404 366.0 113.059998 258.0 123.081497 259.0 125.060097 298.0 131.705902 204.0 137.096802 269.0 149.094894 217.0 164.940903 249.0 177.125504 359.0 179.1427 241.0 193.123093 290.0 221.1548 261.0 247.167999 464.0 265.178589 353.0 277.827301 219.0 309.167114 252.0 353.166595 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339078 PEPMASS=411.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 262.1436 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339078 SCANS=17539 59.0145 727.0 71.014297 563.0 89.024902 763.0 101.025299 440.0 113.024597 395.0 214.505096 382.0 234.972595 665.0 250.9655 999.0 279.1409 476.0 292.979309 600.0 325.045685 422.0 334.980713 433.0 411.179199 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339079 PEPMASS=361.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 196.0495 Da; putative annotation: N/A; putative formula: C9H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_87_Top10_posneg:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339079 SCANS=17540 59.013302 64.0 59.0135 52.0 71.013 58.0 71.013298 107.0 71.013496 149.0 71.013802 125.0 71.014099 74.0 72.992699 70.0 72.992996 76.0 72.993301 52.0 75.007698 88.0 75.008003 231.0 75.008301 387.0 75.008598 473.0 75.008904 347.0 75.009201 193.0 75.009499 56.0 85.028999 61.0 85.029297 94.0 85.029701 91.0 85.030098 56.0 87.008904 54.0 89.024002 59.0 89.024399 79.0 89.024803 62.0 101.024399 49.0 113.023697 65.0 113.0242 99.0 113.024803 92.0 113.025398 57.0 129.019104 63.0 129.019806 61.0 165.0383 70.0 165.039398 135.0 165.040405 197.0 165.041397 174.0 165.042404 105.0 195.046997 100.0 195.048203 365.0 195.0495 692.0 195.050797 999.0 195.052094 887.0 195.053406 546.0 195.054703 234.0 195.056 70.0 205.069 75.0 205.070297 135.0 205.071701 183.0 205.073105 150.0 205.074493 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339080 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339080 SCANS=17541 50.8769 50.0 56.808498 56.0 59.013401 169.0 65.502602 67.0 71.013702 125.0 72.406502 59.0 75.008698 417.0 79.957199 108.0 85.029503 494.0 89.024399 94.0 95.013496 154.0 96.960403 91.0 97.211403 56.0 99.0084 116.0 101.060799 729.0 103.003403 122.0 113.024498 999.0 127.454201 62.0 134.630005 67.0 135.045105 100.0 153.055893 193.0 175.024597 109.0 195.066193 170.0 197.028702 100.0 197.045502 994.0 197.083206 125.0 214.966003 80.0 235.419006 67.0 241.108795 81.0 259.118805 125.0 277.003113 229.0 277.038513 194.0 277.071899 219.0 277.130005 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339081 PEPMASS=920.597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 741.541 Da; putative annotation: N/A; putative formula: C42H71N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:2395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339081 SCANS=17542 71.012497 165.0 71.777702 28.0 85.028099 27.0 85.924896 21.0 87.007301 35.0 89.023102 322.0 101.023201 234.0 113.023399 104.0 119.033798 109.0 131.033905 81.0 143.034302 54.0 161.0448 73.0 179.055298 254.0 206.240005 22.0 221.066498 313.0 252.251205 25.0 271.227997 31.0 274.16449 21.0 284.492401 27.0 296.260712 28.0 375.578491 30.0 532.474304 87.0 550.485229 78.0 874.590576 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339082 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 310.2527 Da; putative annotation: N/A; putative formula: C20H30N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339082 SCANS=17543 59.012501 277.0 66.534698 44.0 69.288696 66.0 71.012497 326.0 72.458702 45.0 73.028099 49.0 85.028297 409.0 89.022903 316.0 99.0075 51.0 101.0597 826.0 113.023201 605.0 113.059303 54.0 115.075302 325.0 125.060204 84.0 131.033798 473.0 143.070404 287.0 173.081406 55.0 198.665802 48.0 212.319504 50.0 225.185699 737.0 243.196899 189.0 270.248993 48.0 309.05249 46.0 357.229187 228.0 459.297089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339083 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 186.053 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339083 SCANS=17544 57.0336 205.0 59.012798 771.0 69.033699 164.0 71.013 757.0 72.992104 309.0 73.028503 434.0 75.007797 441.0 76.701797 108.0 83.012802 210.0 85.028503 861.0 87.007896 764.0 89.023598 293.0 93.136703 124.0 96.959099 999.0 97.028397 219.0 99.007896 361.0 99.044197 247.0 101.023598 523.0 103.002899 299.0 111.007401 149.0 113.0233 757.0 115.0392 180.0 127.039497 207.0 129.018494 207.0 131.0345 230.0 141.018906 205.0 163.061401 194.0 193.071396 200.0 225.621796 180.0 227.238098 115.0 397.137085 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339084 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 416.2041 Da; putative annotation: N/A; putative formula: C18H20N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:10500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339084 SCANS=17545 50.241402 55.0 59.0131 443.0 60.934601 58.0 64.816101 65.0 70.098999 67.0 71.013298 668.0 73.029099 80.0 80.724701 64.0 85.029198 140.0 89.024101 487.0 97.065598 557.0 101.0242 383.0 113.024597 174.0 115.0765 93.0 119.034698 99.0 125.024399 94.0 125.097 359.0 131.035202 296.0 143.035004 81.0 146.477295 72.0 159.066193 999.0 160.069504 78.0 160.791306 72.0 161.046005 99.0 165.018997 107.0 169.014801 136.0 180.042892 240.0 187.097198 456.0 195.065994 567.0 202.2603 80.0 210.053604 74.0 211.134293 240.0 225.077499 111.0 240.444397 84.0 253.093704 104.0 300.027405 614.0 300.999603 105.0 301.035889 88.0 306.683594 69.0 316.970886 89.0 324.100586 137.0 339.125214 224.0 355.176086 360.0 363.656586 80.0 395.155212 202.0 400.694305 86.0 433.485504 79.0 565.25 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339085 PEPMASS=569.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 349.2352 Da; putative annotation: N/A; putative formula: C21H36NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:11361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339085 SCANS=17546 54.139099 140.0 59.0131 437.0 63.835999 119.0 69.172302 124.0 69.721703 123.0 71.013298 344.0 71.848602 113.0 78.779503 113.0 85.028999 164.0 89.975502 129.0 101.0243 264.0 112.985497 226.0 113.235001 124.0 115.502403 137.0 121.029297 233.0 157.104202 148.0 169.014297 285.0 201.057098 156.0 202.063507 260.0 202.880997 133.0 213.873703 134.0 239.999695 128.0 251.608093 133.0 287.222809 999.0 300.997803 204.0 302.002686 201.0 332.252106 218.0 375.352386 136.0 418.165802 199.0 431.264893 203.0 449.276794 403.0 538.72821 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339086 PEPMASS=355.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 180.0732 Da; putative annotation: N/A; putative formula: C2H4N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C6:scan:90 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339086 SCANS=17547 50.073101 17.0 59.0131 74.0 60.9865 22.0 66.6371 18.0 71.173897 18.0 72.992401 30.0 75.008202 69.0 85.029099 39.0 86.985901 41.0 89.0242 30.0 112.986 28.0 113.024696 19.0 119.034897 25.0 120.567299 20.0 129.0186 22.0 131.071198 20.0 135.232193 20.0 137.024399 20.0 150.471207 20.0 173.766296 21.0 175.097397 999.0 298.001404 23.0 302.962799 21.0 355.139587 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339087 PEPMASS=388.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 227.0794 Da; putative annotation: N/A; putative formula: C10H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E10:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339087 SCANS=17548 57.144402 107.0 59.013199 263.0 65.380501 111.0 71.013298 378.0 73.0289 152.0 81.926003 118.0 85.029099 145.0 91.498199 139.0 101.0242 300.0 113.024498 222.0 161.045502 368.0 168.042801 999.0 183.066696 926.0 196.201508 136.0 287.200409 160.0 345.193207 155.0 388.204315 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339088 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 278.1158 Da; putative annotation: N/A; putative formula: C8H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339088 SCANS=17549 57.0336 271.0 59.012798 651.0 71.012703 406.0 72.992203 876.0 73.028503 788.0 75.007797 562.0 83.012901 268.0 83.049301 328.0 85.028503 408.0 87.007896 788.0 87.044197 238.0 95.049202 347.0 97.028503 561.0 99.007896 304.0 99.044296 342.0 101.023201 474.0 107.0494 269.0 109.028503 326.0 111.044296 329.0 113.023201 405.0 115.038803 352.0 116.927399 237.0 123.044197 391.0 125.023598 227.0 125.0597 290.0 127.0392 417.0 129.018295 205.0 135.044205 251.0 137.059692 462.0 139.039505 260.0 149.060303 268.0 151.040207 241.0 153.055099 317.0 161.059494 241.0 165.054199 206.0 167.069901 202.0 175.076294 280.0 177.054794 200.0 179.071503 205.0 189.091599 239.0 191.070496 376.0 201.091202 239.0 203.070602 214.0 205.086807 263.0 219.119095 509.0 219.146103 477.0 257.118195 205.0 277.107788 230.0 303.162292 198.0 471.152893 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339089 PEPMASS=756.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 607.18 Da; putative annotation: N/A; putative formula: C43H21N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339089 SCANS=17550 57.703098 356.0 71.012703 582.0 85.028297 333.0 89.0233 413.0 90.7258 315.0 92.818802 294.0 93.943298 271.0 101.0233 325.0 107.040703 283.0 113.004402 281.0 113.023399 624.0 128.034393 999.0 131.033493 514.0 131.656693 283.0 175.955399 312.0 183.443893 298.0 185.055893 316.0 316.406097 284.0 336.368896 326.0 455.557587 328.0 493.627106 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339090 PEPMASS=652.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 503.1654 Da; putative annotation: N/A; putative formula: C22H25N5O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339090 SCANS=17551 58.764599 73.0 70.986 60.0 71.012802 108.0 73.028397 163.0 89.023499 155.0 101.0233 289.0 113.023499 102.0 128.034195 346.0 131.034103 495.0 156.806198 72.0 222.082001 69.0 245.065308 88.0 263.077209 338.0 335.100586 150.0 395.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339091 PEPMASS=978.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 829.2591 Da; putative annotation: N/A; putative formula: C57H31N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339091 SCANS=17552 68.731903 160.0 71.012802 259.0 89.023399 999.0 101.023697 408.0 101.720299 187.0 104.183197 195.0 113.024002 290.0 128.034805 232.0 131.034103 398.0 131.070496 188.0 173.191895 241.0 203.764694 221.0 426.892609 190.0 946.197571 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339092 PEPMASS=173.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 83.9831 Da; putative annotation: N/A; putative formula: C3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339092 SCANS=17553 59.012199 746.0 71.0121 598.0 72.991501 277.0 73.027702 28.0 74.4282 30.0 79.574898 23.0 83.012001 30.0 85.027298 26.0 89.022697 303.0 99.006897 254.0 101.203499 25.0 111.007103 44.0 111.079697 676.0 112.986298 377.0 113.9245 30.0 115.001999 59.0 117.017601 999.0 124.986397 61.0 129.090195 55.0 136.861099 145.0 138.858307 38.0 142.996796 184.0 154.945602 29.0 173.008301 51.0 173.080307 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339093 PEPMASS=250.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 59.969 Da; putative annotation: N/A; putative formula: CH2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_12HRS_D_LIPID_014_NEG_24April17_Polaroid_HSST-T3-A923:scan:16340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339093 SCANS=17554 81.003502 26.0 100.114197 22.0 163.1436 54.0 168.130203 26.0 169.317307 20.0 188.007202 35.0 190.041306 999.0 204.885101 107.0 206.053101 78.0 208.034103 49.0 219.289993 28.0 231.121597 54.0 232.025497 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339094 PEPMASS=229.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ser (delta mass: 67.9832 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339094 SCANS=17555 68.994904 71.0 68.995201 138.0 68.995499 205.0 68.995697 190.0 68.996002 116.0 72.045303 92.0 74.023598 96.0 74.023903 344.0 74.0242 673.0 74.024498 999.0 74.024803 927.0 74.025101 579.0 74.025398 257.0 74.025703 70.0 83.0243 81.0 83.024597 154.0 83.025002 218.0 83.025299 187.0 83.025703 113.0 85.040802 94.0 87.055298 98.0 87.055702 260.0 87.056099 436.0 87.056503 527.0 87.0569 387.0 87.057297 218.0 87.057602 68.0 99.055397 160.0 99.055801 286.0 99.056297 389.0 99.056801 318.0 99.057198 188.0 99.057701 71.0 113.034698 62.0 113.035301 103.0 113.035896 122.0 113.0364 89.0 131.044495 148.0 131.045197 304.0 131.045898 465.0 131.0466 446.0 131.047302 282.0 131.048004 130.0 161.054398 172.0 161.055298 409.0 161.056305 666.0 161.057297 737.0 161.058197 502.0 161.059204 259.0 161.060196 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339095 PEPMASS=531.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 352.2608 Da; putative annotation: N/A; putative formula: C21H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339095 SCANS=17556 50.029202 66.0 51.237202 72.0 59.013199 522.0 61.987701 83.0 65.146797 74.0 69.924004 91.0 71.013298 848.0 73.028999 341.0 73.417099 71.0 77.530098 81.0 78.615303 87.0 79.037399 84.0 83.013603 90.0 85.028999 296.0 86.569504 83.0 89.024101 519.0 91.009201 87.0 93.296501 81.0 101.0242 999.0 112.985703 179.0 113.024498 611.0 119.034698 179.0 143.438705 85.0 146.938904 212.0 151.783401 82.0 159.030197 96.0 161.045197 431.0 171.961395 83.0 186.889099 83.0 188.626205 91.0 193.945801 85.0 196.310699 96.0 203.747101 117.0 219.3535 89.0 253.092407 108.0 254.144394 92.0 275.200897 131.0 293.212097 419.0 294.215912 257.0 338.018005 83.0 343.426788 103.0 344.731995 85.0 389.167114 78.0 485.312408 352.0 487.326996 164.0 520.712891 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339096 PEPMASS=293.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 118.0873 Da; putative annotation: N/A; putative formula: C3H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:3800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339096 SCANS=17557 59.012402 999.0 60.0159 164.0 71.012604 45.0 75.007401 232.0 78.957603 108.0 78.975601 102.0 85.027802 363.0 87.007103 63.0 95.012299 106.0 96.9683 69.0 99.007103 73.0 103.0019 76.0 112.038696 71.0 113.022697 963.0 115.002296 63.0 116.927002 166.0 116.970596 45.0 117.017403 74.0 124.0056 139.0 128.033997 113.0 129.017395 73.0 129.054596 63.0 135.029205 46.0 145.096695 131.0 146.0233 154.0 153.014999 47.0 164.037994 106.0 164.070099 185.0 168.008698 94.0 172.953094 79.0 173.955704 47.0 175.022903 274.0 188.979095 77.0 207.966507 56.0 208.968094 91.0 210.907501 97.0 210.928207 91.0 210.973404 95.0 211.998199 109.0 225.085907 67.0 232.969299 183.0 232.995407 74.0 248.999603 57.0 249.122498 367.0 255.007401 382.0 275.102203 304.0 292.983185 437.0 293.110992 316.0 293.145996 56.0 293.208313 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339097 PEPMASS=522.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 343.2721 Da; putative annotation: N/A; putative formula: C19H37NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098399_n:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339097 SCANS=17558 52.5783 133.0 59.012402 407.0 59.545399 158.0 64.278999 145.0 64.761803 142.0 68.6521 141.0 71.012497 999.0 71.015602 202.0 73.028 161.0 78.900299 181.0 85.028 241.0 89.022697 273.0 90.537598 175.0 91.899696 291.0 92.8433 173.0 99.007698 178.0 101.023201 817.0 113.023201 401.0 152.994202 259.0 161.044601 559.0 223.168701 220.0 228.764008 176.0 269.992096 171.0 314.271912 296.0 375.561615 197.0 430.928802 175.0 476.324707 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339098 PEPMASS=187.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Ethoxy-4-oxobut-2-enoic acid (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:3516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339098 SCANS=17559 71.048798 15.0 87.007301 53.0 87.043404 21.0 88.427101 13.0 99.043503 148.0 103.385399 12.0 115.038597 999.0 116.994598 13.0 125.023003 250.0 127.039497 14.0 143.033401 38.0 183.207901 11.0 186.980804 16.0 187.023895 34.0 187.096497 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339099 PEPMASS=454.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INOSINE (delta mass: 187.0054 Da; putative annotation: N/A; putative formula: C5H5N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339099 SCANS=17560 108.017899 83.0 114.0606 28.0 135.034302 255.0 267.082092 999.0 454.019714 262.0 454.045593 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339100 PEPMASS=386.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 44.9483 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339100 SCANS=17561 71.0149 252.0 71.794998 94.0 73.984001 207.0 74.991203 999.0 75.0168 71.0 75.046997 91.0 77.241096 113.0 87.010101 113.0 89.023804 724.0 89.121101 100.0 95.953598 996.0 96.959801 734.0 98.956596 194.0 101.0252 530.0 113.026497 97.0 113.259399 84.0 119.034599 126.0 120.035797 71.0 143.861206 65.0 156.907196 123.0 160.913406 71.0 161.4758 71.0 163.036697 181.0 179.057297 191.0 180.468994 175.0 201.064499 133.0 341.113007 572.0 341.308685 230.0 341.844086 71.0 341.99411 81.0 342.110809 139.0 386.065887 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339101 PEPMASS=146.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 36.9138 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_Val_0_TP7_1:scan:5274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339101 SCANS=17562 66.191002 293.0 87.925301 992.0 89.412102 282.0 93.9282 295.0 94.039902 272.0 95.579002 260.0 100.5326 295.0 102.9487 999.0 104.296097 263.0 105.6054 271.0 110.025703 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339102 PEPMASS=617.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 448.1738 Da; putative annotation: N/A; putative formula: C26H29N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:6934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339102 SCANS=17563 173.544006 289.0 200.164993 36.0 274.890503 50.0 289.070496 343.0 451.125092 145.0 465.175598 218.0 487.650604 39.0 571.232483 94.0 599.21228 999.0 600.213074 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339103 PEPMASS=245.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 53.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339103 SCANS=17564 57.033298 34.0 59.012501 274.0 61.9869 26.0 71.012398 139.0 72.9916 34.0 74.023201 14.0 75.007301 96.0 78.957703 39.0 81.033096 22.0 83.012398 28.0 85.028 306.0 87.007202 89.0 89.023003 192.0 92.926498 68.0 93.032997 16.0 94.028397 272.0 94.9235 41.0 95.012604 37.0 96.0075 20.0 96.958702 164.0 96.9683 25.0 97.028099 42.0 99.007401 78.0 101.023102 56.0 103.002197 23.0 103.021004 19.0 112.986801 16.0 113.015602 15.0 113.023102 196.0 113.034203 29.0 115.002296 148.0 117.017899 44.0 119.033501 18.0 124.006104 32.0 127.038696 19.0 129.018097 33.0 131.033905 98.0 132.028397 20.0 135.029007 15.0 143.044296 16.0 161.044601 221.0 163.042694 14.0 175.024002 282.0 176.027206 22.0 179.055298 522.0 180.059296 36.0 191.055298 999.0 192.058701 75.0 195.050293 26.0 243.018005 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339104 PEPMASS=185.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 15.9765 Da; putative annotation: N/A; putative formula: O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339104 SCANS=17565 54.5839 31.0 82.995201 109.0 96.959 35.0 97.010597 170.0 106.990196 35.0 109.009903 41.0 116.994301 34.0 119.012703 103.0 121.716499 29.0 125.005798 363.0 125.023003 37.0 139.002899 83.0 141.0457 31.0 141.091293 68.0 141.867599 55.0 151.0392 999.0 153.001099 155.0 157.031906 48.0 184.877106 76.0 185.027603 137.0 185.081497 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339105 PEPMASS=187.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 17.9853 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339105 SCANS=17566 88.940002 48.0 96.039703 12.0 97.037102 16.0 99.820702 47.0 102.137802 21.0 112.979202 48.0 115.123199 165.0 115.876198 10.0 124.977699 308.0 126.875397 60.0 129.962601 11.0 141.054901 124.0 141.872498 32.0 142.915207 381.0 151.065399 27.0 157.062897 55.0 158.9758 21.0 159.972504 62.0 169.044601 999.0 187.099503 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339106 PEPMASS=439.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 237.11 Da; putative annotation: N/A; putative formula: C13H20NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339106 SCANS=17567 55.019001 12.0 59.014 11.0 65.105301 11.0 73.029701 59.0 77.897301 11.0 80.917099 12.0 87.008904 18.0 95.050903 12.0 97.029602 13.0 99.0448 14.0 101.023903 13.0 111.045197 12.0 111.632599 11.0 113.0606 15.0 115.040199 14.0 126.904602 14.0 127.040298 20.0 152.318893 16.0 152.406998 13.0 152.420502 12.0 169.145203 11.0 189.129303 12.0 202.078705 999.0 203.082108 137.0 259.134613 14.0 275.129211 21.0 275.164795 16.0 276.779999 12.0 287.129913 18.0 287.164886 19.0 303.157806 12.0 319.15509 20.0 319.192688 24.0 331.156311 28.0 336.386108 14.0 363.145691 21.0 363.178894 48.0 363.212189 20.0 393.155212 11.0 393.192688 16.0 395.179504 11.0 395.209686 57.0 403.177887 23.0 407.172211 41.0 407.206696 18.0 421.183594 16.0 439.127686 13.0 439.160889 115.0 439.199493 326.0 439.232697 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339107 PEPMASS=521.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 319.152 Da; putative annotation: N/A; putative formula: C18H26NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339107 SCANS=17568 59.013901 20.0 63.385201 12.0 65.310303 13.0 73.029602 39.0 78.959099 12.0 80.965401 14.0 95.5382 13.0 104.9841 11.0 112.985497 14.0 126.905098 23.0 152.356903 17.0 160.813705 12.0 167.477493 13.0 173.225006 12.0 181.087601 14.0 202.069 11.0 202.078796 999.0 203.081894 140.0 263.465607 13.0 306.879395 11.0 357.206604 13.0 383.222107 13.0 392.338409 13.0 401.233185 22.0 413.196686 16.0 433.225098 15.0 445.187714 22.0 445.223297 45.0 477.212311 33.0 477.248993 49.0 477.286591 20.0 483.203003 16.0 489.174713 16.0 489.213013 41.0 521.161804 35.0 521.200317 141.0 521.239075 287.0 521.285522 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339108 PEPMASS=305.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 68.0259 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339108 SCANS=17569 54.2911 175.0 57.366001 190.0 59.0126 999.0 69.033096 214.0 71.012398 293.0 71.226799 359.0 85.028 355.0 87.007401 491.0 89.022797 274.0 90.340797 192.0 93.167999 178.0 101.023102 397.0 137.764008 202.0 156.153107 224.0 165.736298 210.0 241.639801 197.0 245.036606 210.0 249.791 204.0 269.033691 206.0 299.718414 237.0 305.088196 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339109 PEPMASS=611.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 284.0168 Da; putative annotation: N/A; putative formula: C11H8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:10539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339109 SCANS=17570 51.252602 38.0 57.8769 36.0 59.013199 49.0 60.621601 38.0 63.589199 46.0 65.246399 57.0 83.049797 135.0 89.024101 56.0 101.651604 44.0 104.880997 45.0 107.0606 40.0 107.754097 43.0 120.439201 42.0 121.029404 317.0 128.102295 42.0 132.043198 48.0 133.714493 53.0 135.044907 104.0 144.495407 47.0 147.045105 92.0 147.853195 46.0 158.574493 51.0 168.373306 61.0 169.014099 56.0 171.102493 62.0 178.060806 49.0 179.197998 47.0 205.086899 167.0 206.0905 50.0 242.250702 51.0 284.033386 139.0 285.040192 999.0 286.044189 192.0 300.998596 58.0 301.982697 51.0 327.122803 227.0 327.217987 159.0 343.591888 50.0 349.105804 99.0 522.074219 48.0 525.570679 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339110 PEPMASS=242.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 74.0008 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339110 SCANS=17571 84.044701 184.0 90.027702 64.0 108.045097 70.0 110.020401 53.0 110.038399 105.0 124.0392 75.0 126.018204 188.0 126.057297 56.0 134.056198 116.0 138.017593 59.0 140.037399 198.0 140.073303 40.0 142.056396 120.0 152.033798 83.0 168.069107 999.0 180.065903 495.0 212.0578 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339111 PEPMASS=391.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 48.023 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:6997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339111 SCANS=17572 93.036598 14.0 105.035004 11.0 121.030098 90.0 122.037201 46.0 123.046303 16.0 132.023697 12.0 133.028702 26.0 135.044495 21.0 136.052399 129.0 137.061798 12.0 149.023697 148.0 149.059998 14.0 149.559402 10.0 150.032501 375.0 151.037598 26.0 164.047607 43.0 165.055405 196.0 180.041901 24.0 181.053604 13.0 195.066101 210.0 223.079697 13.0 240.084106 16.0 241.090103 27.0 251.0746 19.0 253.091293 15.0 254.105606 14.0 256.079987 11.0 268.082794 12.0 269.076508 19.0 275.104187 17.0 283.098389 173.0 284.106293 83.0 299.09671 20.0 311.092987 205.0 325.111206 24.0 328.090698 11.0 343.11969 999.0 391.144409 92.0 391.19519 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339112 PEPMASS=603.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 262.0267 Da; putative annotation: N/A; putative formula: C16H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_11_HILICneg:scan:14276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339112 SCANS=17573 56.817101 95.0 59.014 270.0 67.921097 94.0 71.014 137.0 83.014397 112.0 89.024696 266.0 101.025002 275.0 113.024902 164.0 143.037201 159.0 150.762695 110.0 161.046906 121.0 212.176498 97.0 221.066406 474.0 279.026794 232.0 545.174194 999.0 559.468994 107.0 600.249878 108.0 603.133606 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339113 PEPMASS=395.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 233.9615 Da; putative annotation: N/A; putative formula: C2H6N2O7S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201909_SW_5190_neg:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339113 SCANS=17574 50.645901 54.0 53.560001 54.0 59.013401 385.0 61.890999 57.0 71.013603 188.0 72.992798 85.0 73.029198 159.0 79.957199 94.0 80.964897 122.0 85.029404 127.0 87.008698 759.0 89.0243 72.0 96.566101 63.0 96.960098 104.0 97.029404 151.0 101.024399 903.0 109.823196 62.0 111.0448 75.0 113.024498 175.0 115.040001 66.0 125.024399 170.0 131.034698 91.0 133.722198 60.0 137.061005 68.0 143.034897 999.0 161.045105 73.0 174.640106 77.0 179.034897 95.0 179.070801 62.0 207.648193 141.0 207.658401 110.0 255.4534 56.0 261.16391 60.0 272.209412 56.0 283.852203 60.0 289.145691 93.0 302.580292 62.0 307.155792 76.0 349.165802 68.0 351.14389 79.0 359.029388 281.0 372.811096 65.0 395.007294 99.0 395.079987 82.0 395.11319 100.0 395.135498 198.0 395.167908 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339114 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.1515 Da; putative annotation: N/A; putative formula: C12H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339114 SCANS=17575 71.014099 250.0 71.050697 22.0 73.029701 95.0 81.035004 20.0 83.014099 15.0 83.050499 88.0 85.030098 138.0 85.066498 20.0 87.0457 28.0 89.025101 64.0 95.051003 86.0 97.030403 81.0 97.066803 78.0 99.009598 19.0 99.046097 13.0 101.025398 393.0 106.043503 28.0 109.0672 22.0 113.025803 27.0 115.041298 21.0 115.077301 17.0 123.082497 29.0 125.097702 21.0 127.040398 13.0 131.0354 20.0 135.082001 156.0 153.091904 25.0 157.0858 16.0 161.044907 19.0 163.060196 999.0 163.111496 16.0 171.101196 589.0 191.142807 13.0 201.112 139.0 209.117294 74.0 211.132904 53.0 216.7565 13.0 229.144302 124.0 237.149506 207.0 245.190994 58.0 248.609894 13.0 249.149094 107.0 267.160004 21.0 285.171692 22.0 289.181305 116.0 297.134613 646.0 307.192108 16.0 325.202087 147.0 343.171204 30.0 343.212891 728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339115 PEPMASS=1547.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1239.2719 Da; putative annotation: N/A; putative formula: C47H60N11O19P3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SFG-WM_n:scan:4085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339115 SCANS=17576 81.033401 18.0 83.013 105.0 85.028198 32.0 87.007797 859.0 87.013397 19.0 88.011398 55.0 89.011902 17.0 89.023499 120.0 95.012703 24.0 96.044403 16.0 97.028503 17.0 98.059898 28.0 100.039299 55.0 101.023499 136.0 108.044403 24.0 109.028099 31.0 112.039597 60.0 113.023499 137.0 114.055099 18.0 115.002701 24.0 119.034401 60.0 125.023499 17.0 126.055099 100.0 136.039093 15.0 138.055405 52.0 139.038696 15.0 140.070099 18.0 142.050095 149.0 143.034393 80.0 143.053406 23.0 150.054794 33.0 154.050095 255.0 155.053802 44.0 161.044601 33.0 166.049698 22.0 168.065903 57.0 170.0448 53.0 179.054794 36.0 184.060699 17.0 194.045197 22.0 202.071701 21.0 272.076599 18.0 290.087708 999.0 291.091095 321.0 292.092804 86.0 305.0289 22.0 364.125214 24.0 564.537415 22.0 565.531921 24.0 566.538391 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339116 PEPMASS=429.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 169.9971 Da; putative annotation: N/A; putative formula: C6H6N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_B1-B12_NEG:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339116 SCANS=17577 56.659 11.0 67.0401 10.0 78.9561 21.0 78.958603 503.0 96.965797 56.0 96.969101 999.0 107.069702 10.0 132.105301 10.0 138.979401 98.0 173.520004 42.0 186.866394 16.0 197.178497 11.0 199.001801 24.0 241.012695 71.0 259.021515 279.0 321.016602 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339117 PEPMASS=311.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 132.0788 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E1:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339117 SCANS=17578 51.568802 30.0 59.0131 152.0 63.636101 40.0 64.8386 38.0 71.013298 67.0 71.761002 38.0 72.846199 36.0 81.889297 38.0 82.839798 44.0 85.065498 88.0 89.0242 186.0 96.820396 38.0 96.985603 47.0 100.362 42.0 101.023903 78.0 112.985703 67.0 113.024399 82.0 131.034698 62.0 131.071396 999.0 131.0811 38.0 144.471298 45.0 164.016602 56.0 179.056702 69.0 181.218201 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339118 PEPMASS=1163.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1002.5046 Da; putative annotation: N/A; putative formula: C63H66N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339118 SCANS=17579 83.012901 47.0 85.028397 194.0 87.007599 31.0 89.023399 358.0 95.012802 74.0 97.028297 42.0 99.007896 26.0 101.023399 420.0 101.031097 16.0 101.497299 16.0 113.023399 617.0 119.034103 45.0 124.015602 94.0 125.023598 97.0 131.033905 78.0 142.026398 22.0 143.034195 97.0 149.044693 76.0 161.0448 999.0 167.0345 14.0 179.055099 52.0 287.077606 16.0 303.135498 21.0 323.098785 59.0 439.32309 15.0 495.314087 11.0 553.35437 29.0 565.351196 33.0 583.365479 16.0 619.382385 10.0 745.411926 15.0 751.431213 94.0 763.428223 48.0 781.433777 11.0 793.436707 10.0 895.472717 80.0 907.477722 12.0 913.481628 337.0 955.486328 59.0 1057.5271 67.0 1075.529663 75.0 1117.554565 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339119 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339119 SCANS=17580 57.031799 13.0 57.034302 214.0 68.995598 14.0 70.598099 34.0 71.013802 364.0 94.9114 14.0 94.917 217.0 99.045097 999.0 138.8703 56.0 138.906998 64.0 154.947006 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339120 PEPMASS=257.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 72.0183 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339120 SCANS=17581 57.329601 13.0 65.637604 13.0 69.117798 15.0 71.013603 20.0 74.294502 14.0 76.850601 13.0 82.0298 19.0 90.220497 36.0 93.980904 17.0 93.984398 16.0 107.391602 15.0 110.025597 23.0 116.929398 24.0 117.020203 30.0 118.735901 16.0 121.030701 16.0 123.885498 13.0 123.891602 23.0 125.036598 40.0 127.052399 24.0 128.035904 296.0 128.153595 12.0 135.083893 13.0 137.406998 13.0 137.441101 14.0 138.790604 15.0 141.0681 18.0 144.508804 17.0 151.089096 24.0 153.031799 26.0 153.067993 26.0 154.052307 15.0 167.046997 999.0 169.099792 58.0 170.083893 50.0 179.048004 18.0 185.058395 53.0 195.079605 58.0 197.047501 33.0 197.057495 206.0 199.073303 71.0 206.000305 14.0 213.066101 20.0 213.089203 113.0 213.955597 18.0 220.847 34.0 221.056396 37.0 228.948898 20.0 239.068405 239.0 257.079193 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339121 PEPMASS=293.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 129.0797 Da; putative annotation: N/A; putative formula: C6H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339121 SCANS=17582 91.055099 43.0 92.039803 13.0 101.071999 230.0 113.071999 103.0 147.045197 177.0 164.071701 882.0 205.135193 14.0 225.074493 23.0 249.124496 999.0 275.140289 54.0 293.150909 832.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339122 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 147.0318 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088218:01003-099-1:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339122 SCANS=17583 92.048798 23.0 120.0439 24.0 147.043793 67.0 149.070694 999.0 159.054993 55.0 161.070801 21.0 177.065796 339.0 178.086197 233.0 189.066696 18.0 222.091599 12.0 250.087006 18.0 281.128601 28.0 289.181793 25.0 297.124207 11.0 325.118988 48.0 325.185486 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339123 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 166.0996 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339123 SCANS=17584 51.189201 132.0 59.012402 696.0 63.8526 159.0 69.237801 157.0 71.012398 491.0 72.9916 358.0 73.124001 147.0 75.007202 286.0 76.588799 146.0 76.733299 144.0 79.956001 226.0 85.028099 999.0 87.007698 236.0 89.022903 269.0 89.096397 156.0 93.107201 181.0 95.012199 228.0 99.007103 267.0 103.002403 215.0 113.022903 910.0 139.021393 208.0 139.111694 162.0 183.102005 745.0 190.252808 154.0 193.034698 158.0 328.444489 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339124 PEPMASS=293.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 114.0687 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339124 SCANS=17585 59.017601 999.0 59.0299 162.0 71.013702 356.0 73.030403 241.0 85.030899 195.0 89.023399 133.0 89.0317 199.0 101.025299 601.0 125.061897 315.0 137.063507 82.0 151.074997 346.0 161.049393 849.0 205.124207 504.0 251.113007 781.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339125 PEPMASS=505.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0642 Da; putative annotation: N/A; putative formula: C4H13N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339125 SCANS=17586 59.016998 118.0 71.016701 81.0 73.031197 90.0 87.010696 134.0 89.024696 298.0 95.014999 56.0 99.055397 38.0 101.028099 38.0 113.025101 112.0 117.053001 41.0 119.032303 188.0 145.048996 150.0 163.060898 999.0 164.042603 49.0 164.077896 25.0 179.051895 192.0 180.068298 103.0 181.055893 103.0 221.068695 255.0 222.069702 29.0 223.071198 157.0 341.108795 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339126 PEPMASS=789.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 628.2011 Da; putative annotation: N/A; putative formula: C21H36N6O14S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC29:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339126 SCANS=17587 59.012299 125.0 61.3022 23.0 68.487801 21.0 71.012299 306.0 73.027901 403.0 75.565598 23.0 83.012299 259.0 85.027901 37.0 86.227798 23.0 87.007698 35.0 87.5168 28.0 87.697098 32.0 89.023003 159.0 91.907799 34.0 96.704102 23.0 97.028099 264.0 101.023003 756.0 103.038696 109.0 113.023003 249.0 115.038803 59.0 119.033798 141.0 125.023804 106.0 131.033798 131.0 143.0336 193.0 145.049606 453.0 161.044693 877.0 179.055603 107.0 205.071304 343.0 221.067307 125.0 223.082794 44.0 244.348602 27.0 265.093903 382.0 309.119812 58.0 351.130798 57.0 385.136292 61.0 471.172089 572.0 513.183228 60.0 529.114197 31.0 531.190125 45.0 591.216919 142.0 633.22229 340.0 675.237915 29.0 750.344482 33.0 789.24707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339127 PEPMASS=310.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 148.0524 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339127 SCANS=17588 61.053398 12.0 69.007202 12.0 71.013397 53.0 85.008301 11.0 93.0345 11.0 103.095001 11.0 118.029999 153.0 127.9328 11.0 132.045807 14.0 134.061295 158.0 141.071198 32.0 162.056198 999.0 243.860504 12.0 266.118713 131.0 310.108887 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339128 PEPMASS=401.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.2107 Da; putative annotation: N/A; putative formula: C14H29N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339128 SCANS=17589 50.3368 199.0 59.0144 413.0 60.1115 226.0 71.014198 999.0 73.0299 283.0 85.029404 237.0 89.025101 355.0 101.025002 810.0 113.025398 486.0 158.223907 225.0 161.046295 696.0 195.103607 204.0 196.958298 258.0 235.334305 199.0 401.044006 280.0 401.257599 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339129 PEPMASS=987.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 838.4714 Da; putative annotation: N/A; putative formula: C42H58N14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339129 SCANS=17590 71.012299 722.0 71.165497 261.0 75.0075 437.0 77.459198 242.0 82.317596 258.0 85.028099 999.0 87.007301 442.0 89.023003 567.0 90.073196 236.0 98.826103 302.0 99.007301 676.0 101.022903 725.0 112.886703 233.0 113.022697 653.0 115.038597 261.0 131.033905 714.0 143.033493 385.0 148.630096 266.0 251.462097 232.0 292.694 279.0 741.616028 310.0 941.512573 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339130 PEPMASS=360.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 181.0743 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:3489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339130 SCANS=17591 59.012402 55.0 61.9869 15.0 68.2976 11.0 71.012497 78.0 84.736397 10.0 89.022903 218.0 92.363503 11.0 101.023102 80.0 113.022598 46.0 119.033699 112.0 143.034103 14.0 149.0439 17.0 161.044296 22.0 163.039398 19.0 179.055099 116.0 180.065796 999.0 181.068893 24.0 210.122101 11.0 212.887497 13.0 216.962494 11.0 218.4552 11.0 256.510803 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339131 PEPMASS=145.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 19.977 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:QC6:scan:3904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339131 SCANS=17592 71.012199 913.0 73.027901 226.0 83.048302 280.0 87.007004 393.0 87.923698 634.0 90.198799 176.0 92.192101 277.0 99.043297 318.0 99.079803 254.0 101.022797 999.0 101.059196 366.0 101.070602 249.0 103.9188 423.0 104.926598 342.0 115.0019 342.0 125.033203 206.0 127.038101 203.0 127.049896 531.0 128.034302 391.0 145.012604 265.0 145.048904 701.0 145.060699 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339132 PEPMASS=190.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-4-454-3-S_IR02__074:scan:5808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339132 SCANS=17593 55.5448 30.0 70.028397 133.0 72.0075 33.0 74.019501 45.0 74.0233 627.0 76.690804 35.0 84.043999 237.0 98.0233 128.0 104.027 62.0 104.033798 999.0 116.033897 539.0 133.093506 39.0 146.044693 561.0 176.013107 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339133 PEPMASS=603.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 424.1135 Da; putative annotation: N/A; putative formula: C16H25O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339133 SCANS=17594 59.013199 85.0 69.033997 42.0 71.013397 101.0 72.9925 15.0 89.019096 18.0 89.0242 236.0 94.004601 11.0 101.024399 163.0 113.0243 82.0 119.034897 123.0 121.029503 33.0 131.035202 18.0 143.034607 27.0 149.0457 13.0 161.045593 42.0 163.060898 17.0 179.056107 217.0 179.070999 20.0 181.071701 320.0 191.034607 12.0 197.081696 20.0 223.061401 164.0 303.109802 16.0 335.098999 18.0 347.732697 11.0 403.124603 522.0 405.140015 77.0 560.107788 11.0 567.193115 305.0 603.169678 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339134 PEPMASS=795.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 616.3623 Da; putative annotation: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid; putative formula: C35H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339134 SCANS=17595 59.012798 999.0 71.013 430.0 83.013 231.0 83.049004 211.0 85.028297 450.0 89.0233 349.0 96.959 336.0 101.023399 871.0 113.023903 501.0 139.412201 177.0 161.044998 543.0 201.1577 171.0 202.182495 198.0 284.468689 224.0 303.162201 823.0 307.699493 207.0 329.706787 222.0 385.309113 297.0 721.682495 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339135 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 428.1686 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339135 SCANS=17596 59.012501 529.0 60.277302 72.0 61.259602 83.0 62.874802 79.0 66.1175 71.0 70.515099 77.0 71.012398 347.0 72.991699 136.0 74.939201 87.0 85.028099 87.0 89.023102 396.0 109.066498 72.0 113.286301 84.0 121.236298 82.0 134.871307 80.0 139.039597 89.0 145.860901 77.0 147.002594 87.0 151.038803 167.0 161.835007 88.0 197.0457 95.0 215.827194 92.0 219.103195 136.0 264.658112 85.0 289.071106 104.0 291.124512 217.0 308.127686 207.0 323.150085 144.0 349.131409 227.0 367.140198 265.0 499.181 156.0 517.1922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339136 PEPMASS=325.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 132.0421 Da; putative annotation: Arabinose - 30.0 eV; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339136 SCANS=17597 55.261398 64.0 58.643799 66.0 59.012901 129.0 61.6054 66.0 62.734299 57.0 69.914299 54.0 71.012901 89.0 72.992203 163.0 75.132401 71.0 83.339996 65.0 85.028397 138.0 89.023499 211.0 101.023499 160.0 102.536697 58.0 103.0028 66.0 111.0438 74.0 113.023399 724.0 114.399597 59.0 123.944603 61.0 131.033905 121.0 145.013397 328.0 152.044403 63.0 172.604797 66.0 175.024094 187.0 182.3069 56.0 185.0383 75.0 186.086899 66.0 193.034805 624.0 206.959305 205.0 217.035507 141.0 247.045807 141.0 265.056213 405.0 303.504089 280.0 324.985413 110.0 325.035309 89.0 325.077301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339137 PEPMASS=253.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339137 SCANS=17598 79.956902 64.0 79.957603 73.0 79.958298 50.0 95.050201 48.0 95.051102 41.0 96.959297 43.0 96.960197 59.0 96.961098 50.0 132.044998 60.0 132.046494 59.0 145.076004 50.0 145.077606 58.0 145.0793 41.0 172.063797 52.0 172.065903 52.0 173.065308 115.0 173.067505 377.0 173.069595 701.0 173.071793 999.0 173.073898 875.0 173.076096 534.0 173.078293 220.0 173.080399 61.0 191.139008 104.0 191.141495 196.0 191.143997 281.0 191.1465 249.0 191.149002 152.0 191.151505 63.0 205.122192 42.0 205.125 43.0 253.021805 67.0 253.025604 114.0 253.029404 145.0 253.033203 110.0 253.037094 63.0 253.063705 42.0 253.140198 51.0 253.143997 73.0 253.147903 68.0 253.151703 42.0 253.174606 77.0 253.178406 126.0 253.182205 145.0 253.186096 102.0 253.189896 55.0 253.212799 58.0 253.216599 79.0 253.220398 71.0 253.224304 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339138 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine - 40.0 eV (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339138 SCANS=17599 55.018002 18.0 56.9795 24.0 57.0336 14.0 58.005001 16.0 59.012798 999.0 61.9874 16.0 71.012802 499.0 71.049202 45.0 72.992203 23.0 73.028503 39.0 76.565201 11.0 83.012901 23.0 85.010803 36.0 85.028503 108.0 87.055397 11.0 89.023499 415.0 95.013 32.0 98.206703 10.0 101.023499 321.0 103.0214 84.0 113.023598 215.0 119.034203 224.0 119.7752 11.0 129.000793 32.0 131.034195 23.0 135.935303 10.0 143.034103 25.0 146.081604 132.0 146.960403 13.0 149.0448 12.0 150.953094 14.0 161.045105 35.0 178.976898 12.0 179.055496 21.0 186.467804 10.0 217.1194 57.0 218.472702 11.0 220.344101 20.0 246.0383 28.0 255.935898 11.0 263.40741 12.0 291.818115 11.0 309.065002 55.0 309.120087 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339139 PEPMASS=384.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 191.1282 Da; putative annotation: N/A; putative formula: C8H13N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339139 SCANS=17600 59.0135 265.0 71.013496 166.0 72.992897 201.0 75.0084 96.0 78.833702 83.0 85.029404 482.0 85.281403 95.0 86.032799 145.0 89.0242 129.0 95.013603 142.0 97.017799 110.0 99.008797 117.0 101.910301 92.0 103.003403 99.0 113.024399 999.0 114.027702 654.0 115.028801 454.0 116.031799 167.0 141.213303 88.0 148.394897 109.0 151.019196 96.0 159.117798 188.0 159.660904 86.0 160.121307 414.0 161.124802 103.0 176.028 129.0 192.052399 101.0 193.0345 208.0 194.038696 133.0 195.039993 484.0 196.043701 305.0 211.597107 88.0 329.122314 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339140 PEPMASS=587.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 424.3557 Da; putative annotation: N/A; putative formula: C27H52O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339140 SCANS=17601 50.649799 33.0 53.097 38.0 57.544998 41.0 59.012501 999.0 67.0336 40.0 67.547997 301.0 71.012398 417.0 73.028099 525.0 83.012497 415.0 85.027901 79.0 89.023003 98.0 96.158302 39.0 97.871696 37.0 101.023102 710.0 103.038696 93.0 113.023201 84.0 119.033401 48.0 127.038803 299.0 145.049698 218.0 163.059692 46.0 197.153793 439.0 205.071106 68.0 211.169296 60.0 215.164307 384.0 220.652206 40.0 225.185501 293.0 239.164902 50.0 239.201004 83.0 243.196396 573.0 249.186203 39.0 257.176086 114.0 285.206787 194.0 361.221405 157.0 383.169006 39.0 389.256012 51.0 403.233398 480.0 431.264496 248.0 503.494507 41.0 503.570007 39.0 569.408325 111.0 587.416626 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339141 PEPMASS=499.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339141 SCANS=17602 70.139801 20.0 83.575302 21.0 85.971802 21.0 93.033203 29.0 97.006104 35.0 135.0439 96.0 145.028397 44.0 161.023499 115.0 163.038895 212.0 173.044495 184.0 179.033905 502.0 191.055298 999.0 210.756897 18.0 220.395096 18.0 311.055786 31.0 319.0849 22.0 335.074097 23.0 337.09259 446.0 339.049896 25.0 353.087585 656.0 499.119385 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339142 PEPMASS=773.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 610.3145 Da; putative annotation: N/A; putative formula: C30H43N8O4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339142 SCANS=17603 59.012501 89.0 71.012497 152.0 72.684303 12.0 73.028099 220.0 81.033203 22.0 83.012604 87.0 89.023003 46.0 95.012802 16.0 97.028198 159.0 101.023102 999.0 103.038597 64.0 113.023102 51.0 115.038696 62.0 116.705803 11.0 119.033501 24.0 125.022903 26.0 131.033798 28.0 143.033707 228.0 161.044495 943.0 161.787201 12.0 163.060104 271.0 205.070908 132.0 247.082108 406.0 265.093109 124.0 325.114105 172.0 371.119904 41.0 571.426514 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339143 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(4-Aminophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (delta mass: 79.9856 Da; putative annotation: N/A; putative formula: C3N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339143 SCANS=17604 133.027298 205.0 149.0056 58.0 171.048004 93.0 175.040405 47.0 183.011398 160.0 190.024902 196.0 201.056198 34.0 205.049301 830.0 205.067398 34.0 205.076904 102.0 242.044495 37.0 253.051498 678.0 254.056305 151.0 285.007294 200.0 285.037506 999.0 285.056 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339144 PEPMASS=411.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 248.0898 Da; putative annotation: N/A; putative formula: C10H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339144 SCANS=17605 50.3652 76.0 59.012798 310.0 69.033501 145.0 71.012703 410.0 72.991898 319.0 73.028397 321.0 75.007698 283.0 81.033401 265.0 83.012604 104.0 84.020599 93.0 85.028297 385.0 87.007698 999.0 89.023102 167.0 95.417297 108.0 96.959396 113.0 97.028297 252.0 99.007797 142.0 99.043999 119.0 101.023201 342.0 109.027702 85.0 111.044098 82.0 111.124298 82.0 113.023399 332.0 115.038803 109.0 127.039001 178.0 129.0186 219.0 130.895905 86.0 131.033905 106.0 151.039307 98.0 160.842896 110.0 163.060104 319.0 209.152802 82.0 223.563904 190.0 247.080994 359.0 411.151886 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339145 PEPMASS=194.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 29.0621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC2p:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339145 SCANS=17606 56.713402 56.0 59.012501 400.0 66.163597 70.0 70.889198 71.0 71.012497 142.0 74.0233 140.0 75.007301 999.0 85.028198 94.0 85.478996 72.0 87.007401 407.0 89.023201 174.0 96.968102 337.0 99.007599 114.0 99.198997 63.0 105.017799 665.0 111.007401 87.0 119.513702 69.0 129.018097 854.0 130.991592 342.0 147.029099 318.0 149.821793 79.0 156.730804 70.0 159.029205 291.0 176.938507 76.0 177.039993 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339146 PEPMASS=375.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 44.032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S3_W1:scan:2399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339146 SCANS=17607 59.013199 73.0 73.042503 41.0 87.058601 45.0 116.073799 129.0 128.033707 243.0 129.038406 81.0 155.083496 89.0 181.091705 128.0 186.1297 130.0 187.104294 98.0 200.141998 253.0 210.001602 138.0 301.151794 249.0 331.162506 999.0 375.189301 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339147 PEPMASS=869.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 528.1703 Da; putative annotation: N/A; putative formula: C31H29O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339147 SCANS=17608 71.012901 442.0 73.028603 458.0 89.023499 311.0 97.028503 284.0 101.023598 792.0 113.023804 411.0 128.034698 354.0 131.776703 169.0 135.071701 157.0 143.035004 232.0 160.741806 164.0 161.0448 999.0 179.055603 403.0 186.093307 187.0 203.055405 414.0 204.131699 191.0 221.066696 464.0 221.413803 303.0 231.409897 175.0 300.612091 196.0 313.569092 184.0 425.131592 261.0 545.179688 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339148 PEPMASS=395.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 246.0179 Da; putative annotation: N/A; putative formula: C13H2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:3165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339148 SCANS=17609 50.083302 186.0 56.732899 202.0 59.012798 288.0 60.733799 270.0 61.987499 230.0 71.012802 441.0 89.023697 516.0 110.805199 231.0 113.022797 343.0 128.033997 330.0 131.033905 259.0 164.118896 204.0 213.469894 220.0 223.837906 272.0 319.046906 999.0 395.158691 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339149 PEPMASS=1278.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 964.9881 Da; putative annotation: N/A; putative formula: C67H128O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339149 SCANS=17610 117.073196 12.0 163.076096 36.0 173.058701 32.0 173.098404 20.0 177.055298 11.0 189.056396 32.0 191.070099 29.0 201.093201 70.0 202.095993 12.0 204.077393 13.0 213.129593 19.0 214.098694 13.0 217.087402 19.0 241.124298 49.0 251.145004 11.0 252.079895 30.0 267.098907 14.0 267.136993 10.0 269.156311 86.0 279.106415 14.0 280.111786 77.0 285.114288 26.0 285.149109 20.0 293.117615 10.0 295.134308 216.0 296.140015 18.0 313.145386 999.0 314.149902 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339150 PEPMASS=1748.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1569.8292 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339150 SCANS=17611 71.014503 160.0 83.013397 67.0 85.030701 289.0 87.009003 119.0 89.0243 770.0 99.044502 310.0 101.023598 460.0 105.506302 50.0 112.017097 61.0 113.024696 735.0 114.026604 92.0 116.661797 45.0 119.0354 751.0 125.027 65.0 132.030502 69.0 139.002701 414.0 143.034805 122.0 144.040497 54.0 144.9832 63.0 149.048798 121.0 161.044296 397.0 163.058502 130.0 179.057205 273.0 191.051193 48.0 205.075699 52.0 223.059006 37.0 319.069702 88.0 345.99939 56.0 376.9841 51.0 522.135315 46.0 697.02832 56.0 763.460571 47.0 769.419617 114.0 770.44751 38.0 806.437073 41.0 905.513489 47.0 949.428589 131.0 949.477478 251.0 950.495789 79.0 970.151306 148.0 1127.723999 46.0 1129.093506 59.0 1129.54248 999.0 1130.540771 568.0 1131.518311 155.0 1131.661377 48.0 1132.391602 39.0 1132.52771 38.0 1235.616089 99.0 1236.621338 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339151 PEPMASS=233.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 40.0346 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339151 SCANS=17612 57.034 259.0 57.034199 263.0 69.033997 227.0 69.034302 304.0 69.034599 241.0 71.012901 295.0 71.013199 593.0 71.013496 903.0 71.013802 869.0 71.014099 549.0 71.014297 249.0 72.992302 250.0 72.992599 435.0 72.992897 574.0 72.993202 450.0 72.9935 260.0 79.956703 359.0 79.9571 565.0 79.957397 599.0 79.957703 401.0 80.964203 285.0 80.9646 613.0 80.964897 967.0 80.965302 999.0 80.965599 650.0 80.966003 314.0 81.034103 204.0 81.034401 311.0 81.034798 295.0 85.0289 308.0 85.029297 490.0 85.029701 526.0 85.029999 350.0 96.959503 272.0 96.9599 390.0 96.960403 338.0 97.029198 288.0 97.029602 294.0 99.044701 285.0 99.045197 364.0 99.0457 278.0 113.023399 210.0 113.024002 346.0 113.024597 395.0 113.025101 272.0 143.034195 267.0 143.035004 360.0 143.035797 297.0 233.066299 273.0 233.067993 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339152 PEPMASS=751.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 582.4459 Da; putative annotation: N/A; putative formula: C30H58N6O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank02:scan:32660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339152 SCANS=17613 151.038193 999.0 234.080597 457.0 417.203094 338.0 513.347229 548.0 705.497375 328.0 705.497375 886.0 705.50592 124.0 706.489502 516.0 706.502075 408.0 706.506409 124.0 751.417603 666.0 751.44812 193.0 751.452515 247.0 751.500427 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339153 PEPMASS=474.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 111.9981 Da; putative annotation: N/A; putative formula: C5H4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339153 SCANS=17614 78.959099 280.0 96.963898 414.0 128.035797 238.0 362.042206 200.0 362.058289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339154 PEPMASS=483.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 290.0494 Da; putative annotation: N/A; putative formula: C18H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_C:scan:2875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339154 SCANS=17615 54.238701 31.0 59.012402 999.0 65.261803 36.0 66.003304 31.0 71.012497 88.0 72.9916 222.0 81.770302 33.0 84.296898 34.0 85.028099 94.0 89.023102 79.0 94.524498 33.0 101.023102 79.0 103.002502 148.0 113.022903 435.0 119.015701 224.0 131.033707 76.0 159.192307 35.0 163.271194 39.0 166.621094 45.0 193.035004 670.0 284.705597 42.0 313.276093 56.0 386.224213 54.0 394.193512 44.0 429.267487 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339155 PEPMASS=1359.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 1018.3275 Da; putative annotation: N/A; putative formula: C70H46N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339155 SCANS=17616 71.014099 480.0 72.408997 194.0 77.865097 186.0 82.620697 175.0 85.030403 177.0 89.024902 570.0 94.315903 174.0 97.463303 211.0 100.041702 163.0 101.024902 674.0 113.025398 658.0 131.035904 261.0 136.3974 164.0 143.035995 186.0 160.420593 160.0 161.046204 356.0 179.0569 818.0 221.0672 865.0 341.107788 229.0 383.12149 988.0 383.177002 191.0 545.173523 999.0 707.22937 659.0 869.271118 661.0 1019.075195 184.0 1031.336426 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339156 PEPMASS=594.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 225.0787 Da; putative annotation: N/A; putative formula: C14H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339156 SCANS=17617 75.0084 91.0 79.153198 53.0 89.023598 203.0 101.023697 76.0 110.1576 72.0 110.189499 58.0 113.023102 93.0 123.308998 60.0 147.416306 55.0 151.039902 140.0 165.054398 260.0 166.058304 106.0 167.060394 79.0 173.545898 654.0 179.054703 177.0 181.049698 87.0 251.960403 67.0 259.060303 104.0 269.515411 57.0 300.027893 73.0 323.090088 168.0 338.113892 84.0 339.0867 532.0 354.110107 279.0 369.132904 999.0 370.134399 81.0 371.125305 108.0 387.144012 532.0 524.088074 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339157 PEPMASS=720.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 361.1629 Da; putative annotation: N/A; putative formula: C20H28NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_RG9_01_3012:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339157 SCANS=17618 122.038803 20.0 122.413696 17.0 122.444099 16.0 122.665703 12.0 135.042099 29.0 136.0242 17.0 137.026505 168.0 143.904007 11.0 147.041 15.0 148.050201 47.0 151.040604 194.0 152.041 11.0 161.061707 28.0 163.070007 18.0 163.1064 17.0 164.046997 46.0 165.048004 26.0 175.132401 13.0 176.055099 18.0 177.018799 16.0 178.024597 29.0 193.041306 21.0 204.072693 13.0 205.063507 17.0 206.094696 61.0 207.103195 306.0 210.005905 18.0 219.105499 17.0 220.065796 29.0 221.114594 13.0 324.079315 19.0 327.117706 24.0 328.124207 31.0 342.109711 66.0 343.111694 47.0 357.134491 159.0 358.137299 219.0 358.778687 15.0 359.148102 999.0 360.152313 229.0 361.006897 13.0 361.156494 24.0 362.179413 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339158 PEPMASS=507.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 313.9748 Da; putative annotation: N/A; putative formula: C13H14O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339158 SCANS=17619 59.796501 45.0 61.7258 50.0 63.150902 50.0 72.992996 127.0 85.029503 84.0 101.008499 54.0 103.003799 77.0 113.0242 573.0 118.613297 64.0 124.2537 58.0 131.035095 93.0 138.795807 53.0 171.044403 348.0 175.024307 138.0 193.035202 999.0 207.022903 131.0 233.001404 385.0 251.013199 80.0 287.118103 78.0 405.210785 65.0 420.291687 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339159 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:7153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339159 SCANS=17620 93.033897 163.0 117.0354 367.0 117.957901 245.0 135.042801 131.0 156.055206 494.0 156.060806 529.0 157.064804 212.0 167.046494 219.0 169.060593 294.0 183.031799 229.0 183.047607 229.0 184.055405 958.0 185.059204 999.0 213.050507 825.0 243.058395 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339160 PEPMASS=585.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 406.163 Da; putative annotation: N/A; putative formula: C21H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339160 SCANS=17621 59.012798 783.0 69.228699 199.0 71.012802 310.0 86.069801 201.0 89.023399 999.0 89.242699 229.0 101.023499 479.0 119.034203 355.0 126.832901 222.0 134.261597 217.0 175.720596 182.0 179.055496 435.0 193.833298 228.0 494.981995 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339161 PEPMASS=873.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 692.3771 Da; putative annotation: N/A; putative formula: C35H44N14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339161 SCANS=17622 56.501301 38.0 56.7826 35.0 59.012199 999.0 63.183399 34.0 71.012398 182.0 73.027901 234.0 75.885597 37.0 77.311699 35.0 85.028099 138.0 87.007401 81.0 88.103996 37.0 89.023003 264.0 89.365196 39.0 101.023003 584.0 103.038597 275.0 112.984398 167.0 115.038803 136.0 119.033401 138.0 125.023399 125.0 127.038902 156.0 131.033401 81.0 133.263397 40.0 143.033401 250.0 145.049393 161.0 163.060196 743.0 205.070999 478.0 381.473907 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339162 PEPMASS=349.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 170.035 Da; putative annotation: N/A; putative formula: C5H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339162 SCANS=17623 51.9109 87.0 52.606098 93.0 55.852402 100.0 59.012402 149.0 71.012299 213.0 87.007401 120.0 89.022903 549.0 92.107903 371.0 92.113098 114.0 101.023003 144.0 113.023399 167.0 119.0336 131.0 142.874603 130.0 157.860703 137.0 179.055298 335.0 213.3246 131.0 279.190887 118.0 313.114807 999.0 349.087708 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339163 PEPMASS=927.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 586.1756 Da; putative annotation: N/A; putative formula: C29H30N8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339163 SCANS=17624 80.320702 32.0 89.022903 246.0 95.012703 56.0 97.027901 246.0 101.022903 449.0 109.868103 38.0 113.023102 83.0 115.038101 73.0 118.522102 39.0 119.033401 126.0 125.022598 92.0 131.034195 35.0 143.0336 422.0 157.058701 37.0 161.044098 238.0 179.054596 422.0 199.097397 44.0 203.055099 674.0 221.065903 999.0 245.066803 120.0 247.050095 34.0 263.077209 42.0 305.089111 48.0 323.099213 314.0 383.120911 66.0 424.3479 43.0 441.423004 49.0 461.451996 46.0 476.693787 42.0 726.259888 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339164 PEPMASS=655.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 476.2244 Da; putative annotation: N/A; putative formula: C19H28N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:10828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339164 SCANS=17625 59.013401 669.0 59.806 146.0 61.178902 158.0 65.530403 193.0 67.0606 137.0 71.013496 806.0 71.176003 148.0 72.609802 168.0 76.308296 165.0 80.458199 154.0 81.908897 186.0 85.029297 263.0 85.241898 168.0 89.0243 424.0 91.914001 375.0 101.0243 999.0 102.027496 183.0 105.011497 169.0 108.823402 169.0 112.985901 214.0 113.024696 436.0 113.075104 186.0 119.035301 240.0 123.604401 189.0 131.035095 260.0 145.673904 187.0 153.631805 181.0 154.789398 189.0 161.046005 540.0 172.678207 217.0 219.937607 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339165 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 160.3078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S091:scan:30425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339165 SCANS=17626 170.0103 200.0 183.016907 52.0 325.185089 999.0 326.184601 208.0 327.176605 139.0 481.239685 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339166 PEPMASS=402.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 209.1782 Da; putative annotation: N/A; putative formula: C13H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D013d-14_20190519071051:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339166 SCANS=17627 59.012501 342.0 70.875702 119.0 71.012299 168.0 72.991699 418.0 83.614799 122.0 89.424599 136.0 101.023399 147.0 103.002403 141.0 109.3004 153.0 113.023102 610.0 135.412399 127.0 153.519897 117.0 178.979507 115.0 183.973602 132.0 193.034607 999.0 282.510406 140.0 294.083893 142.0 304.246796 132.0 323.924011 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339167 PEPMASS=367.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0345 Da; putative annotation: N/A; putative formula: C9H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.40.HWS1_neg:scan:2863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339167 SCANS=17628 81.0354 18.0 83.051498 10.0 85.029602 133.0 89.0401 23.0 93.035301 28.0 101.0252 16.0 111.008598 18.0 111.043404 15.0 117.034698 93.0 119.050598 22.0 129.019608 88.0 134.037506 532.0 135.040802 38.0 136.042801 11.0 138.0327 17.0 145.030502 13.0 149.060501 22.0 167.035095 69.0 173.045303 19.0 191.057297 30.0 193.051193 999.0 194.054199 116.0 195.055496 12.0 205.036606 41.0 223.046402 101.0 224.050598 16.0 271.094299 10.0 319.08139 11.0 329.089905 22.0 367.104492 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339168 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 186.1054 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_2:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339168 SCANS=17629 57.033699 255.0 59.012901 616.0 71.012901 225.0 72.992302 474.0 73.028603 363.0 75.007797 207.0 78.917999 251.0 80.916 175.0 80.964302 286.0 83.0494 218.0 85.028297 433.0 87.007599 591.0 87.044296 179.0 95.0495 216.0 96.959297 263.0 97.028603 208.0 99.044296 303.0 101.023697 185.0 109.065201 201.0 111.044098 430.0 113.023697 214.0 115.039398 211.0 121.065002 218.0 123.044502 242.0 125.059898 324.0 126.904404 250.0 127.0392 220.0 135.044205 188.0 135.080994 214.0 137.059799 304.0 139.076096 184.0 149.060303 277.0 151.039505 167.0 151.075897 245.0 153.055405 216.0 155.070694 178.0 163.076004 250.0 165.091599 207.0 167.070404 167.0 175.076294 176.0 179.070999 181.0 193.086197 176.0 203.108002 209.0 217.122498 187.0 317.140411 184.0 335.188812 185.0 377.162506 207.0 379.136414 181.0 423.120911 351.0 423.171204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339169 PEPMASS=529.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 352.0168 Da; putative annotation: N/A; putative formula: C15H13O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ72_neg_1:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339169 SCANS=17630 57.033699 144.0 59.012798 511.0 66.447998 72.0 69.033897 152.0 71.012901 196.0 71.0494 97.0 72.992203 365.0 73.028503 184.0 75.007698 359.0 79.956398 175.0 80.699898 73.0 80.964302 220.0 85.028603 346.0 87.007698 257.0 95.012901 115.0 96.959297 387.0 97.028603 339.0 99.007301 126.0 99.044403 90.0 101.023697 114.0 107.049301 89.0 109.065102 150.0 111.043999 119.0 113.023697 210.0 115.002701 104.0 116.927101 133.0 121.065399 93.0 123.044197 102.0 125.059898 148.0 127.039299 93.0 127.0755 91.0 135.081497 105.0 137.060303 135.0 141.018402 91.0 143.034805 96.0 151.076294 95.0 159.029404 228.0 179.071304 120.0 187.076996 94.0 225.210098 90.0 225.231598 127.0 271.119507 237.0 307.095306 117.0 367.138611 104.0 385.150391 462.0 403.1185 139.0 421.127106 999.0 457.103394 138.0 485.2229 161.0 529.2005 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339170 PEPMASS=368.887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 27.7784 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339170 SCANS=17631 59.012299 326.0 71.012299 478.0 85.027802 207.0 87.007202 88.0 89.022903 339.0 92.926598 510.0 94.923798 305.0 95.012199 116.0 96.920601 103.0 99.007202 112.0 101.022903 261.0 104.952301 64.0 111.007004 82.0 113.023003 821.0 114.026703 118.0 115.019501 273.0 119.0336 149.0 120.953499 131.0 125.022903 89.0 129.0177 77.0 130.982498 164.0 132.8853 81.0 138.919403 163.0 140.917496 93.0 143.033798 148.0 145.0298 125.0 148.948502 999.0 157.030396 180.0 158.977295 423.0 161.044495 423.0 164.926697 212.0 169.030807 100.0 171.600006 69.0 187.041107 246.0 188.044403 196.0 206.054794 78.0 207.026993 84.0 207.069595 65.0 216.936905 285.0 221.066193 187.0 232.9366 79.0 233.066803 139.0 277.074585 93.0 278.078491 192.0 279.082611 72.0 319.1297 102.0 323.098114 774.0 336.552887 63.0 368.108704 394.0 369.112488 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339171 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 23.4177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S018:scan:12521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339171 SCANS=17632 107.049797 394.0 108.051399 51.0 116.049202 129.0 117.057198 49.0 121.029099 270.0 122.034401 109.0 123.047699 109.0 148.041702 156.0 159.094299 64.0 164.071396 999.0 165.073196 199.0 201.110504 174.0 203.001694 360.0 203.080795 278.0 203.097 35.0 203.134506 42.0 204.070297 42.0 205.0112 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339172 PEPMASS=468.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 127.0719 Da; putative annotation: N/A; putative formula: CH5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8479:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339172 SCANS=17633 101.0224 340.0 113.029999 117.0 119.033302 196.0 131.039093 209.0 143.036606 677.0 161.043701 173.0 167.032501 189.0 179.054596 746.0 203.061005 122.0 221.066696 195.0 245.062195 61.0 260.120209 123.0 263.078186 172.0 323.098694 983.0 363.028015 92.0 422.162689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339173 PEPMASS=874.619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 695.5628 Da; putative annotation: N/A; putative formula: C40H77N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_30_NEG_MIX_Lip_05:scan:3506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339173 SCANS=17634 59.016701 109.0 71.016701 77.0 73.032898 19.0 85.033096 16.0 89.027199 227.0 97.032501 24.0 101.027496 110.0 112.987297 27.0 113.027702 110.0 119.037804 141.0 125.028503 20.0 131.038498 48.0 143.0383 90.0 149.049194 54.0 161.048996 119.0 179.058395 203.0 221.070297 105.0 263.079407 32.0 263.241699 33.0 268.263397 18.0 268.274414 14.0 269.253387 135.0 294.284088 123.0 298.276703 18.0 310.279205 35.0 322.272705 24.0 336.292297 47.0 378.299408 31.0 502.501709 39.0 514.511108 45.0 518.492798 51.0 520.506104 26.0 520.526978 20.0 532.504822 116.0 550.520203 999.0 550.599792 16.0 551.520508 16.0 562.53302 29.0 592.530518 15.0 622.373779 15.0 694.563477 301.0 694.61908 27.0 712.553223 224.0 712.583618 346.0 712.671997 16.0 749.537903 17.0 750.559204 20.0 874.563416 26.0 874.628906 662.0 874.715027 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339174 PEPMASS=448.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 153.0719 Da; putative annotation: N/A; putative formula: C7H11N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:9780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339174 SCANS=17635 59.013302 406.0 67.282303 32.0 71.013397 239.0 73.028999 38.0 83.047501 54.0 83.049896 888.0 84.053299 315.0 85.029198 43.0 85.0541 49.0 88.987701 51.0 89.0242 458.0 90.027603 68.0 91.028297 51.0 93.034401 59.0 96.694901 31.0 97.467903 32.0 101.024498 42.0 106.801804 32.0 113.0243 48.0 133.355301 33.0 136.473602 35.0 139.666794 31.0 147.081604 80.0 149.060699 173.0 151.003296 50.0 163.076202 40.0 165.055496 32.0 169.014496 36.0 174.524399 36.0 189.091995 999.0 190.095398 879.0 191.098007 408.0 192.100693 66.0 274.735596 31.0 295.133209 201.0 296.136902 267.0 297.138214 241.0 298.1427 72.0 300.027405 139.0 301.035095 168.0 302.038513 79.0 305.086212 34.0 315.160004 825.0 316.163391 378.0 342.290009 37.0 413.508087 35.0 414.582214 33.0 447.201111 209.0 448.176697 35.0 448.205414 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339175 PEPMASS=322.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 15.9235 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339175 SCANS=17636 91.018799 27.0 93.0345 13.0 108.021599 13.0 118.0298 11.0 158.097397 19.0 161.011703 60.0 233.084503 51.0 234.0923 15.0 235.100006 10.0 236.071594 48.0 239.095001 15.0 246.092194 40.0 247.100098 32.0 248.108002 153.0 251.095001 11.0 260.10791 22.0 262.123596 173.0 264.102692 25.0 278.1185 15.0 290.082214 204.0 291.089813 64.0 306.113495 999.0 322.145111 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339176 PEPMASS=802.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 459.1889 Da; putative annotation: N/A; putative formula: C24H29NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339176 SCANS=17637 57.779999 46.0 59.013699 597.0 61.581799 65.0 62.5229 51.0 71.013901 221.0 78.959099 68.0 85.0299 276.0 85.215401 55.0 89.024696 315.0 91.995499 110.0 101.025101 303.0 119.035698 73.0 130.8414 53.0 145.983398 61.0 151.052399 108.0 151.970306 64.0 163.062195 78.0 168.078705 568.0 205.072693 999.0 247.083099 111.0 260.366608 66.0 271.055298 57.0 319.599792 59.0 325.114899 637.0 675.070801 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339177 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_065:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339177 SCANS=17638 57.033501 713.0 59.012798 863.0 71.013 374.0 71.953499 267.0 71.962601 236.0 72.991997 714.0 73.028702 477.0 77.343399 232.0 80.964401 369.0 83.0494 265.0 83.370796 272.0 85.028297 425.0 87.0075 354.0 87.044403 415.0 95.048302 348.0 97.064201 278.0 101.0233 243.0 109.064598 449.0 113.022903 440.0 123.079399 426.0 125.059402 548.0 125.094704 280.0 133.099197 328.0 135.080093 374.0 137.059204 376.0 151.0755 403.0 151.111099 999.0 167.111404 246.0 177.092499 282.0 195.100494 505.0 213.111496 314.0 238.208603 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339178 PEPMASS=205.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 25.9963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:4366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339178 SCANS=17639 43.0009 500.0 44.098 428.0 44.996601 428.0 58.025799 428.0 59.013802 999.0 65.993202 500.0 67.017899 428.0 69.0382 428.0 71.010399 999.0 73.028397 428.0 76.965401 428.0 81.027199 428.0 83.003799 428.0 85.002899 999.0 111.020699 428.0 115.018799 500.0 123.074203 428.0 129.016006 428.0 130.039703 428.0 133.029602 428.0 134.029999 428.0 161.023804 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339179 PEPMASS=401.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 225.9915 Da; putative annotation: N/A; putative formula: C6H15O-1P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339179 SCANS=17640 56.009701 70.0 57.033199 183.0 59.012501 686.0 65.070503 75.0 71.012497 577.0 72.991699 100.0 75.007301 301.0 79.955902 771.0 83.012299 90.0 85.028099 999.0 87.0075 593.0 89.022903 205.0 95.012398 254.0 96.009102 75.0 99.0075 304.0 101.023201 332.0 111.952904 81.0 113.023201 925.0 117.018097 203.0 123.044197 651.0 124.015701 90.0 129.018402 99.0 134.036102 134.0 135.044296 106.0 159.0289 186.0 163.075195 242.0 175.024307 167.0 203.001099 384.0 210.089401 562.0 224.983398 338.0 225.076599 270.0 225.112595 342.0 249.491394 94.0 321.058807 970.0 401.015808 508.0 401.104797 130.0 401.150085 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339180 PEPMASS=564.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 163.0498 Da; putative annotation: N/A; putative formula: C6H5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339180 SCANS=17641 110.975502 93.0 137.073593 69.0 162.056595 37.0 181.065994 39.0 187.067307 80.0 188.036301 121.0 400.152008 117.0 401.151001 999.0 564.225098 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339181 PEPMASS=362.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 159.1005 Da; putative annotation: N/A; putative formula: C6H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339181 SCANS=17642 59.013802 487.0 93.032204 272.0 96.966698 208.0 117.035004 457.0 119.050102 999.0 145.028503 297.0 172.145996 92.0 176.097198 374.0 217.127502 104.0 262.191803 171.0 286.076904 119.0 290.185394 720.0 290.200592 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339182 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyridoxine (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1G:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339182 SCANS=17643 51.637001 44.0 54.285301 50.0 55.410801 48.0 56.260101 46.0 57.8325 55.0 63.412601 48.0 69.295303 54.0 90.854103 43.0 92.050301 48.0 98.559097 47.0 107.037102 77.0 108.044899 157.0 121.052902 421.0 121.164299 54.0 122.060799 999.0 131.524902 47.0 138.055893 259.0 138.2556 52.0 148.507996 50.0 150.055695 457.0 152.034698 86.0 157.561295 51.0 173.457901 219.0 182.045105 50.0 182.081894 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339183 PEPMASS=423.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339183 SCANS=17644 53.318401 159.0 54.381599 175.0 55.032799 168.0 56.071499 174.0 57.1339 194.0 59.012199 868.0 71.012001 500.0 71.876404 223.0 81.698601 191.0 83.030502 178.0 83.381897 206.0 89.022697 470.0 93.0103 219.0 94.203499 199.0 94.599602 219.0 101.023102 233.0 135.825302 231.0 155.2948 221.0 155.771103 237.0 276.859802 234.0 341.108002 999.0 364.337494 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339184 PEPMASS=525.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 436.1727 Da; putative annotation: N/A; putative formula: C16H29N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339184 SCANS=17645 58.004601 43.0 59.012501 975.0 71.008499 33.0 71.012398 530.0 72.991699 809.0 73.028099 35.0 83.012604 29.0 85.028099 107.0 87.007202 39.0 89.023003 999.0 93.032898 38.0 95.012398 39.0 96.958702 78.0 101.023003 445.0 108.0205 33.0 109.028099 37.0 113.023003 359.0 119.0336 334.0 121.028198 153.0 122.036003 30.0 123.0439 208.0 133.028397 160.0 134.036102 61.0 135.0439 286.0 135.053299 32.0 137.023193 157.0 139.038803 31.0 146.035904 27.0 149.023193 157.0 149.059692 93.0 150.031097 567.0 151.038803 594.0 153.054596 28.0 161.023407 38.0 164.046799 70.0 165.054504 769.0 167.033295 30.0 177.018295 80.0 178.026093 205.0 179.033707 62.0 179.070099 38.0 180.042007 49.0 181.049301 34.0 193.050003 38.0 195.065399 131.0 282.089508 59.0 283.098694 30.0 297.112213 148.0 345.097412 74.0 525.154724 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339185 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 121.0241 Da; putative annotation: N/A; putative formula: H3N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339185 SCANS=17646 52.702202 11.0 55.0182 17.0 58.005299 77.0 59.0131 420.0 60.016499 54.0 62.802898 10.0 71.013298 340.0 72.016602 93.0 72.992699 69.0 73.995796 20.0 78.943001 11.0 83.013603 15.0 84.016502 12.0 85.024902 12.0 85.029099 78.0 86.032402 20.0 87.0084 17.0 89.0242 247.0 90.027603 83.0 93.034401 183.0 93.285202 13.0 94.037804 132.0 95.013603 43.0 96.0168 14.0 96.418297 13.0 101.0243 100.0 102.027702 58.0 105.170403 11.0 113.024597 81.0 114.027496 47.0 119.034798 70.0 120.038101 23.0 122.032402 15.0 136.016205 37.0 136.048203 17.0 137.024704 319.0 138.027802 381.0 149.023697 27.0 150.027405 28.0 161.024399 19.0 179.035095 107.0 179.049896 15.0 180.038193 220.0 210.048492 40.0 236.195297 13.0 239.055099 32.0 240.059601 155.0 244.574799 12.0 246.726105 14.0 300.0802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339186 PEPMASS=673.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 332.0765 Da; putative annotation: N/A; putative formula: C15H16N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339186 SCANS=17647 71.012398 123.0 72.991898 42.0 73.028198 35.0 76.460602 29.0 85.028099 124.0 87.007301 151.0 87.965797 29.0 89.022797 203.0 99.007301 131.0 99.043602 36.0 100.020798 31.0 101.023102 114.0 113.023003 144.0 115.002403 63.0 119.0336 78.0 125.023201 123.0 126.911301 32.0 128.033905 61.0 141.065399 35.0 143.033997 114.0 145.013504 70.0 179.055695 55.0 205.0336 46.0 208.108307 31.0 250.192307 32.0 279.962799 33.0 313.679596 30.0 341.108704 217.0 383.450714 42.0 385.098297 999.0 399.146088 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339187 PEPMASS=975.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 814.4274 Da; putative annotation: N/A; putative formula: C37H58N12O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339187 SCANS=17648 71.012199 819.0 71.383003 205.0 73.028 313.0 75.007202 335.0 75.835297 235.0 82.384201 230.0 82.599602 225.0 85.027901 999.0 87.007004 393.0 88.896599 253.0 89.022797 375.0 95.011803 260.0 95.257401 247.0 99.007301 496.0 101.023003 786.0 113.022903 996.0 114.991096 226.0 121.0252 208.0 123.190697 252.0 131.033707 460.0 135.125793 262.0 142.474899 260.0 143.033997 611.0 179.117004 264.0 282.589508 247.0 823.188416 377.0 939.490723 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339188 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 70.0778 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX01N:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339188 SCANS=17649 50.0425 52.0 54.876099 43.0 56.6432 45.0 57.0327 52.0 59.009602 61.0 59.012199 999.0 61.9865 55.0 65.538696 47.0 71.0121 603.0 73.027901 384.0 74.023201 61.0 77.805099 47.0 83.012001 122.0 85.027603 417.0 88.039001 56.0 89.022598 79.0 90.407898 46.0 91.7939 78.0 101.022598 740.0 104.239502 54.0 108.2603 50.0 113.022797 251.0 115.6409 53.0 130.9422 233.0 132.028702 111.0 135.029907 498.0 138.570908 47.0 145.965698 73.0 147.944504 107.0 153.1642 54.0 160.075195 186.0 161.044296 249.0 164.321594 56.0 165.955795 126.0 207.966507 246.0 230.548203 52.0 249.133606 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339189 PEPMASS=384.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339189 SCANS=17650 115.055298 15.0 117.035004 30.0 118.0299 52.0 120.045403 15.0 134.024796 139.0 135.030106 43.0 192.082001 17.0 210.092606 28.0 222.093094 21.0 238.087204 63.0 264.066711 43.0 266.082306 999.0 294.078491 33.0 366.097809 10.0 384.1091 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339190 PEPMASS=202.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 9.0746 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339190 SCANS=17651 59.013302 248.0 71.012604 299.0 71.013199 514.0 71.013802 679.0 71.014397 533.0 71.0149 302.0 72.992302 345.0 72.992897 491.0 72.9935 419.0 72.994102 243.0 79.9562 289.0 79.956802 483.0 79.957497 581.0 79.958199 415.0 79.9589 219.0 85.028801 301.0 85.029503 424.0 85.030296 363.0 87.007797 263.0 87.008598 387.0 87.009399 351.0 87.010101 213.0 108.019798 461.0 108.020897 778.0 108.022003 945.0 108.023003 689.0 108.024101 380.0 113.0242 294.0 113.025398 251.0 116.071297 237.0 116.072502 213.0 122.059898 311.0 122.061096 449.0 122.062401 384.0 122.063698 227.0 123.0429 440.0 123.044197 760.0 123.045502 999.0 123.0467 783.0 123.047997 451.0 193.0327 250.0 193.035202 373.0 193.037796 340.0 202.102295 219.0 202.104996 486.0 202.107697 770.0 202.110397 830.0 202.113205 670.0 202.115906 442.0 202.118607 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339191 PEPMASS=408.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 215.0914 Da; putative annotation: N/A; putative formula: C9H17N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339191 SCANS=17652 52.277901 62.0 53.148399 62.0 56.133701 57.0 58.6003 68.0 59.0135 191.0 71.013603 239.0 71.151802 65.0 72.992897 252.0 74.685501 66.0 74.997002 74.0 75.008598 72.0 76.668503 73.0 85.029503 430.0 86.032799 158.0 89.024399 164.0 94.094498 69.0 95.014 88.0 96.016998 99.0 99.008797 116.0 103.0037 158.0 105.007401 83.0 111.417801 79.0 113.024399 999.0 114.027802 612.0 115.028503 376.0 116.031898 170.0 129.0186 80.0 131.034897 83.0 133.014694 87.0 135.298599 73.0 138.080597 77.0 158.037201 316.0 159.040497 378.0 160.043304 95.0 161.044296 99.0 161.673798 83.0 170.070602 93.0 174.064606 186.0 175.024506 96.0 177.027603 119.0 177.041595 336.0 186.101105 103.0 193.035294 262.0 194.038895 256.0 195.039093 567.0 196.043503 232.0 203.068207 95.0 352.319489 72.0 408.139709 93.0 408.283905 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339192 PEPMASS=426.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 233.1136 Da; putative annotation: N/A; putative formula: C8H11N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339192 SCANS=17653 50.908699 23.0 52.641998 21.0 55.492802 28.0 59.0135 121.0 65.177902 22.0 69.472702 26.0 71.013702 115.0 72.992996 77.0 74.954002 28.0 75.008598 60.0 85.029503 260.0 86.032799 65.0 92.063103 38.0 95.013802 79.0 96.0168 43.0 99.008598 72.0 101.024902 39.0 103.0037 122.0 113.024498 999.0 113.032501 35.0 114.027603 289.0 117.019203 49.0 129.019394 65.0 131.035599 45.0 158.923203 29.0 175.024506 241.0 176.029297 94.0 193.035095 353.0 194.038406 163.0 205.122803 156.0 206.127304 263.0 219.139999 83.0 220.142197 189.0 225.005997 30.0 249.112503 230.0 250.116501 449.0 263.128998 278.0 264.131989 817.0 380.216492 82.0 426.188293 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339193 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(4-Aminophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (delta mass: 60.0162 Da; putative annotation: N/A; putative formula: CH4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84LM_BESC-360-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run74:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339193 SCANS=17654 60.613602 13.0 61.367599 15.0 70.307701 17.0 70.362198 14.0 87.369698 16.0 93.034401 45.0 96.959999 103.0 98.000801 180.0 101.023697 18.0 108.0215 80.0 117.034698 35.0 134.037704 26.0 135.045303 38.0 136.037704 18.0 143.050095 39.0 145.029205 41.0 145.065903 22.0 149.024597 24.0 157.065796 39.0 158.073807 244.0 159.081497 567.0 161.060593 121.0 163.039703 34.0 172.299606 16.0 173.060699 246.0 177.092194 45.0 203.072098 44.0 205.0504 999.0 221.082108 93.0 265.036591 70.0 265.071594 622.0 265.11911 26.0 265.147614 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339194 PEPMASS=647.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 498.3566 Da; putative annotation: N/A; putative formula: C29H46N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339194 SCANS=17655 59.012299 159.0 63.7187 132.0 71.012604 773.0 77.186401 156.0 85.027901 224.0 89.023003 435.0 101.059402 790.0 113.023201 658.0 131.033707 593.0 134.435501 165.0 156.279602 139.0 191.055206 738.0 216.416397 149.0 240.532898 170.0 281.248413 214.0 360.742615 162.0 647.398987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339195 PEPMASS=787.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 626.4051 Da; putative annotation: N/A; putative formula: C36H58N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339195 SCANS=17656 54.6759 52.0 55.1194 71.0 59.0126 72.0 71.012497 384.0 73.028 131.0 79.558998 67.0 84.642502 60.0 85.028 100.0 89.023003 158.0 93.3386 58.0 95.1334 54.0 99.007797 85.0 101.023201 531.0 101.033501 55.0 112.667503 65.0 113.023102 166.0 119.033897 56.0 125.934402 66.0 152.808899 58.0 161.0448 258.0 276.284698 59.0 377.144287 55.0 421.94101 61.0 501.541809 59.0 579.390991 263.0 741.445007 999.0 787.454712 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339196 PEPMASS=227.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339196 SCANS=17657 67.017601 19.0 69.033096 24.0 70.619102 15.0 71.049004 14.0 79.017502 14.0 91.054001 16.0 93.033203 25.0 95.012703 46.0 95.049004 81.0 96.9589 31.0 97.028 18.0 105.033302 27.0 107.048698 22.0 108.020302 65.0 109.028297 80.0 120.020401 26.0 121.028099 88.0 122.035698 26.0 123.007301 107.0 123.043701 53.0 133.028107 118.0 135.043701 263.0 137.023193 122.0 137.059692 13.0 138.030899 329.0 139.074997 12.0 149.023499 21.0 150.031097 65.0 151.038803 34.0 153.054398 551.0 165.054794 70.0 181.049698 54.0 183.048706 17.0 183.065308 418.0 183.100494 11.0 209.044693 12.0 227.055695 999.0 227.0914 19.0 227.141907 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339197 PEPMASS=399.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339197 SCANS=17658 50.5284 159.0 58.257999 169.0 59.012798 757.0 62.897598 171.0 65.293198 201.0 71.012802 715.0 72.991997 411.0 73.028397 412.0 75.007599 240.0 75.4254 189.0 81.033302 170.0 84.981201 163.0 85.028397 706.0 87.007896 309.0 89.023201 308.0 96.959396 999.0 97.028297 248.0 99.007797 193.0 99.044098 205.0 101.023201 490.0 113.023399 829.0 143.034195 190.0 174.702606 188.0 175.060303 287.0 177.075897 259.0 187.964996 182.0 196.842804 183.0 225.615295 367.0 280.131989 165.0 296.972687 172.0 353.146393 364.0 399.132904 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339198 PEPMASS=434.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 243.1552 Da; putative annotation: N/A; putative formula: C16H22NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:7810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339198 SCANS=17659 56.964298 44.0 57.268101 43.0 59.013199 167.0 71.013298 232.0 87.008499 101.0 89.024101 453.0 93.034302 116.0 93.333504 49.0 95.050003 277.0 98.717598 56.0 101.0242 152.0 103.763496 47.0 113.024399 114.0 119.035004 107.0 121.029503 108.0 122.032402 44.0 125.024498 123.0 127.076302 127.0 137.335007 52.0 141.770401 47.0 142.066101 59.0 144.776199 45.0 146.810806 46.0 149.960205 46.0 159.029694 44.0 161.0457 53.0 169.014297 400.0 173.045502 149.0 176.327301 49.0 179.056198 100.0 185.512299 61.0 186.056 52.0 191.035797 52.0 191.056 999.0 193.050293 62.0 204.066299 90.0 217.087006 355.0 218.089706 68.0 249.113693 83.0 257.009796 136.0 289.034393 80.0 299.990112 49.0 322.981293 89.0 365.05191 108.0 366.119812 126.0 374.062714 81.0 389.085785 234.0 397.078186 157.0 398.079407 54.0 427.339508 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339199 PEPMASS=580.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 419.1182 Da; putative annotation: N/A; putative formula: C18H22N5O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339199 SCANS=17660 58.0177 49.0 59.012402 123.0 71.0121 159.0 73.028 206.0 74.736801 57.0 83.841797 51.0 84.140198 45.0 85.028 73.0 89.022697 55.0 94.732597 47.0 95.012497 115.0 97.028099 75.0 100.039001 204.0 101.022903 368.0 103.4207 55.0 113.022797 999.0 118.435097 46.0 118.446297 51.0 119.033401 374.0 159.034897 46.0 161.043793 664.0 201.2742 72.0 201.293198 60.0 220.082596 279.0 304.205994 65.0 382.135986 78.0 466.153015 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339200 PEPMASS=239.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 25.9793 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339200 SCANS=17661 59.012798 113.0 70.747002 25.0 72.991699 27.0 73.028503 34.0 74.023697 120.0 88.635002 30.0 89.023399 119.0 89.562599 30.0 97.028503 43.0 104.562698 35.0 108.044502 32.0 109.047897 59.0 110.023598 31.0 112.989899 36.0 114.055199 223.0 119.353798 31.0 125.988297 29.0 128.034302 407.0 136.075897 116.0 144.906403 27.0 149.059296 44.0 151.041504 111.0 156.5186 31.0 163.878403 33.0 165.015701 28.0 168.102295 199.0 169.097397 655.0 177.055206 73.0 177.074097 90.0 178.085205 41.0 178.313904 32.0 179.034302 122.0 180.066406 47.0 180.089798 138.0 195.064407 48.0 195.084198 67.0 195.113403 999.0 195.134201 52.0 196.061905 41.0 196.098297 154.0 220.871994 52.0 220.892197 27.0 221.104507 171.0 227.787399 28.0 239.055405 166.0 239.075302 168.0 239.104797 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339201 PEPMASS=248.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 71.0451 Da; putative annotation: N/A; putative formula: C2H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339201 SCANS=17662 55.737701 56.0 57.033699 128.0 59.012699 433.0 61.052601 62.0 71.012901 374.0 72.991997 76.0 73.028603 87.0 75.007698 668.0 83.012703 182.0 85.028503 595.0 87.007698 806.0 87.049698 57.0 89.023499 228.0 94.028503 118.0 97.028198 76.0 99.007797 165.0 101.023598 202.0 101.034698 174.0 108.273003 59.0 113.0242 458.0 113.033997 462.0 121.076202 98.0 122.079498 71.0 124.039597 75.0 129.018402 999.0 135.044495 245.0 141.018295 107.0 149.060104 259.0 150.063004 452.0 159.029007 308.0 161.045197 174.0 161.059692 71.0 163.059402 62.0 164.072296 69.0 167.4711 58.0 177.040695 98.0 187.0961 87.0 202.051193 441.0 205.097794 86.0 206.083405 100.0 219.077301 352.0 220.569107 176.0 232.061996 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339202 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339202 SCANS=17663 52.855598 23.0 57.0336 37.0 58.005402 23.0 59.012798 418.0 61.987301 178.0 71.012703 268.0 73.028603 65.0 74.023697 84.0 80.169701 23.0 84.797997 24.0 85.028503 317.0 88.0392 27.0 89.0233 114.0 97.028297 54.0 97.665199 23.0 99.044601 27.0 100.038803 24.0 101.023598 144.0 103.038597 36.0 107.550201 23.0 113.023102 70.0 115.038902 85.0 125.023399 46.0 125.070999 38.0 125.159302 23.0 127.0392 38.0 131.033096 25.0 132.044205 76.0 150.065201 23.0 155.070801 24.0 163.060394 999.0 163.076004 50.0 184.095505 29.0 221.617203 55.0 259.130096 102.0 271.154785 34.0 273.332092 26.0 289.000214 39.0 289.088501 81.0 289.124908 75.0 289.16571 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339203 PEPMASS=388.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Morphine N-oxide (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339203 SCANS=17664 54.552601 108.0 59.012798 120.0 59.98 97.0 60.3372 105.0 61.987202 331.0 82.7724 94.0 88.0392 168.0 96.781998 110.0 114.054199 111.0 130.086395 187.0 181.803101 103.0 193.884598 101.0 205.048996 110.0 222.069397 199.0 276.264404 117.0 277.213104 123.0 282.113007 320.0 283.358704 102.0 285.100494 270.0 300.124298 999.0 314.535614 93.0 315.214905 107.0 326.143097 113.0 344.115295 132.0 344.203796 94.0 388.100006 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339204 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 100.0161 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-1-E056_IR002_190:scan:4071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339204 SCANS=17665 58.004398 79.0 59.012199 915.0 63.397301 68.0 71.012199 999.0 72.8806 79.0 73.027802 296.0 76.5439 72.0 79.237503 68.0 85.028099 172.0 89.022499 939.0 99.007103 509.0 101.023003 693.0 113.022903 136.0 117.159302 78.0 119.4683 108.0 128.335693 79.0 131.033997 149.0 148.957001 74.0 149.044403 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339205 PEPMASS=284.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLELACTIC ACID (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14716_100726_neg:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339205 SCANS=17666 56.754398 23.0 63.450699 24.0 65.997704 30.0 66.008904 31.0 72.992401 114.0 75.008102 26.0 79.956703 96.0 83.763199 34.0 85.516602 26.0 96.960098 60.0 99.859299 29.0 116.050598 169.0 128.050598 98.0 130.066299 69.0 134.259903 29.0 142.056305 48.0 142.066406 614.0 158.061096 404.0 159.066803 26.0 186.055801 189.0 189.621094 28.0 204.066696 792.0 210.022903 132.0 222.022705 178.0 261.204895 30.0 284.023499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339206 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 132.0582 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_107:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339206 SCANS=17667 57.0336 474.0 59.012699 943.0 71.012299 422.0 72.991997 723.0 85.028297 345.0 87.007301 703.0 109.064201 357.0 121.065102 312.0 123.078903 358.0 135.078903 458.0 149.060501 435.0 149.094894 332.0 175.075394 292.0 175.111404 999.0 176.069107 358.0 201.090393 375.0 219.100296 635.0 253.288696 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339207 PEPMASS=377.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 215.059 Da; putative annotation: N/A; putative formula: C5H9N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:8_b2t1_Nrp:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339207 SCANS=17668 50.4128 23.0 77.352997 22.0 91.029297 74.0 93.488098 22.0 111.8284 21.0 118.040604 66.0 147.043701 26.0 160.050903 367.0 161.058701 652.0 162.066605 999.0 170.060593 35.0 171.068893 56.0 176.046295 158.0 204.042404 26.0 205.048904 792.0 206.057297 99.0 211.307907 21.0 230.945297 26.0 302.658112 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339208 PEPMASS=435.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 68.0266 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339208 SCANS=17669 57.0331 70.0 57.0336 131.0 57.034 186.0 57.034401 160.0 57.034801 94.0 71.011703 129.0 71.012299 404.0 71.012802 727.0 71.013397 999.0 71.014 833.0 71.014503 496.0 71.015099 184.0 72.9916 68.0 72.992203 132.0 72.992798 196.0 72.993401 180.0 72.993896 108.0 75.006302 78.0 75.006897 273.0 75.0075 580.0 75.008102 908.0 75.008797 928.0 75.009399 604.0 75.010002 295.0 75.010597 81.0 85.027603 232.0 85.028297 462.0 85.029099 694.0 85.0298 652.0 85.030602 409.0 85.031303 185.0 87.006798 91.0 87.007599 186.0 87.008301 285.0 87.009102 279.0 87.009903 177.0 87.010597 82.0 99.008003 112.0 99.008904 135.0 99.009903 97.0 113.021599 229.0 113.022697 475.0 113.023903 734.0 113.025002 717.0 113.026199 456.0 113.027298 212.0 435.126587 87.0 435.135193 147.0 435.143799 172.0 435.152405 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339209 PEPMASS=253.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 116.0359 Da; putative annotation: N/A; putative formula: C7H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339209 SCANS=17670 122.039497 283.0 136.053696 299.0 137.063797 999.0 160.935196 433.0 162.944702 762.0 173.094299 112.0 191.113007 826.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339210 PEPMASS=705.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 524.2625 Da; putative annotation: N/A; putative formula: C22H37N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339210 SCANS=17671 55.678001 228.0 57.759499 235.0 59.012699 444.0 59.458698 225.0 60.169601 274.0 71.012901 377.0 73.028397 354.0 89.0233 360.0 101.0233 999.0 103.188499 237.0 113.023499 372.0 139.114197 278.0 163.060104 285.0 165.2901 294.0 174.703598 278.0 250.189499 257.0 256.484314 256.0 303.497894 533.0 303.517212 391.0 412.463104 270.0 438.558594 262.0 659.326904 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339211 PEPMASS=539.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 362.2462 Da; putative annotation: N/A; putative formula: C17H31N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339211 SCANS=17672 57.033501 220.0 59.012798 462.0 68.994499 152.0 69.033501 184.0 71.012802 358.0 71.049004 108.0 72.992104 266.0 73.028397 223.0 75.007599 194.0 83.012398 124.0 83.049004 187.0 85.028503 503.0 87.007896 346.0 87.044098 245.0 95.012398 98.0 95.049004 122.0 97.028702 241.0 97.064796 125.0 99.007896 599.0 99.0438 156.0 101.023201 199.0 109.028198 93.0 109.064697 82.0 111.007599 123.0 111.043999 144.0 111.080002 102.0 112.984497 218.0 113.023499 505.0 123.007401 85.0 123.044197 95.0 123.080299 93.0 125.059601 163.0 131.070206 88.0 135.044693 80.0 135.0811 79.0 137.023193 103.0 137.059799 93.0 139.038895 104.0 139.075302 138.0 141.018402 716.0 163.038696 118.0 165.054398 76.0 217.376999 371.0 291.162506 75.0 303.281311 84.0 311.222107 126.0 333.209412 87.0 379.249207 999.0 380.252197 336.0 521.276978 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339212 PEPMASS=575.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 412.0583 Da; putative annotation: N/A; putative formula: C24H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339212 SCANS=17673 59.012299 999.0 71.012199 237.0 73.028 422.0 78.957397 106.0 83.048897 104.0 85.027802 154.0 87.043297 96.0 89.022903 347.0 96.958603 171.0 96.967903 258.0 99.043503 197.0 101.022903 773.0 103.038498 416.0 115.038597 260.0 119.033302 141.0 122.035797 116.0 125.023003 507.0 125.059196 81.0 131.033493 226.0 137.022598 403.0 143.033005 329.0 143.106094 90.0 151.038803 169.0 161.023407 226.0 161.132202 268.0 163.059906 646.0 165.018402 124.0 165.054794 210.0 167.034393 143.0 175.038696 107.0 181.049896 116.0 187.096802 84.0 187.112595 146.0 195.065094 349.0 203.036407 87.0 205.071106 455.0 205.122604 858.0 229.050201 206.0 243.031097 191.0 245.044907 102.0 249.113297 679.0 271.025085 611.0 275.056396 88.0 285.041412 120.0 287.057098 126.0 394.068115 352.0 407.078888 113.0 449.088501 132.0 575.119873 235.0 575.237122 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339213 PEPMASS=539.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 40.0 eV (delta mass: 344.0126 Da; putative annotation: N/A; putative formula: C13H13O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339213 SCANS=17674 59.012501 80.0 61.987 82.0 71.012398 53.0 75.007301 107.0 78.957703 53.0 87.007401 23.0 89.023003 90.0 99.0075 18.0 101.023003 34.0 112.984299 999.0 113.023201 22.0 113.987801 16.0 118.965103 21.0 119.033798 22.0 129.018295 31.0 129.974899 56.0 159.028793 12.0 179.055206 27.0 195.050293 365.0 196.053696 63.0 196.946106 54.0 197.054703 16.0 198.037506 31.0 341.108887 170.0 342.113098 25.0 409.095215 50.0 425.06189 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339214 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 180.9545 Da; putative annotation: N/A; putative formula: H-1N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339214 SCANS=17675 57.033199 22.0 59.012501 389.0 61.987099 41.0 71.012398 67.0 72.991699 74.0 73.028099 54.0 75.007301 119.0 82.028397 45.0 83.012398 29.0 85.028099 102.0 87.007401 87.0 89.023003 71.0 99.007401 26.0 101.022903 75.0 113.023201 54.0 113.994904 28.0 126.018204 45.0 129.0186 37.0 131.033707 243.0 135.028595 213.0 144.029205 65.0 149.044403 999.0 150.047806 57.0 151.005997 18.0 151.050003 19.0 161.044601 28.0 163.023499 25.0 163.060303 92.0 165.039993 38.0 167.020294 23.0 171.026794 30.0 174.016495 40.0 177.0392 18.0 179.055695 19.0 191.054794 61.0 214.913696 38.0 216.989594 20.0 232.924301 35.0 254.906799 146.0 255.907501 20.0 256.904999 24.0 261.062714 30.0 274.8815 100.0 275.880493 30.0 276.880005 23.0 278.989105 24.0 292.891815 29.0 314.872986 80.0 315.872009 21.0 321.080994 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339215 PEPMASS=578.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:2 (delta mass: 45.0199 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Lip_Neg:scan:3419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339215 SCANS=17676 88.319397 14.0 91.869698 14.0 101.0168 14.0 102.956299 17.0 107.646896 13.0 119.726501 14.0 125.517097 14.0 134.763504 16.0 142.973999 14.0 147.278595 14.0 157.095596 17.0 173.408096 170.0 251.200806 31.0 253.216202 999.0 279.231812 395.0 280.017487 16.0 281.247711 76.0 283.263214 23.0 297.242188 111.0 358.44101 17.0 390.942108 17.0 420.2258 15.0 466.960205 16.0 467.835999 16.0 488.672791 15.0 505.694885 16.0 530.661926 14.0 533.455627 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339216 PEPMASS=385.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 206.0438 Da; putative annotation: N/A; putative formula: C8H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339216 SCANS=17677 34.969601 333.0 44.998699 333.0 58.858299 285.0 59.013599 999.0 61.991199 666.0 63.594799 285.0 71.012398 666.0 72.991898 285.0 84.771599 285.0 85.024101 666.0 86.324898 285.0 87.001297 285.0 89.023804 999.0 101.027 333.0 111.007301 285.0 113.022797 999.0 119.035202 666.0 131.031403 285.0 131.446793 285.0 149.048492 285.0 157.031296 285.0 159.036606 285.0 161.036697 285.0 163.059998 285.0 179.052399 285.0 193.031693 285.0 219.006195 285.0 220.074493 333.0 221.065903 285.0 243.042007 285.0 343.092499 285.0 344.677002 285.0 367.127991 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339217 PEPMASS=1573.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.2953 Da; putative annotation: N/A; putative formula: C86H168O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339217 SCANS=17678 83.012901 88.0 85.028503 26.0 87.007896 679.0 88.011101 12.0 89.023598 101.0 94.028999 13.0 95.012604 17.0 96.044601 17.0 97.028603 21.0 98.060204 24.0 100.039398 36.0 101.023598 116.0 108.0448 22.0 109.028702 23.0 112.039703 55.0 113.023598 119.0 114.055298 16.0 115.002899 17.0 119.033997 50.0 122.060097 14.0 125.023499 27.0 126.055298 84.0 131.034302 14.0 136.039703 13.0 138.055405 51.0 139.0392 10.0 140.070801 19.0 142.050201 126.0 143.033997 51.0 150.055206 29.0 153.018494 13.0 154.050201 224.0 161.0448 30.0 166.050201 21.0 168.066101 44.0 170.045197 46.0 179.055695 33.0 180.065399 15.0 184.060806 20.0 202.071198 20.0 272.077515 16.0 290.087799 999.0 291.0914 69.0 305.039795 13.0 308.29541 14.0 364.123291 17.0 592.566772 37.0 593.563904 13.0 754.616089 16.0 916.661987 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339218 PEPMASS=1572.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.6844 Da; putative annotation: N/A; putative formula: C78H100N6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339218 SCANS=17679 80.049698 18.0 83.012901 83.0 85.028603 23.0 87.007797 629.0 87.014 27.0 89.023598 97.0 95.012497 16.0 97.028503 23.0 98.060097 24.0 100.0392 38.0 101.023499 94.0 109.028702 13.0 112.039299 34.0 113.023399 127.0 114.054703 15.0 119.033798 47.0 126.055298 75.0 136.038895 21.0 138.055099 53.0 140.071396 16.0 142.049896 121.0 143.033905 49.0 150.055298 34.0 153.700394 15.0 154.050095 205.0 155.143997 14.0 161.044693 34.0 166.049896 14.0 168.065506 47.0 170.044693 43.0 179.055099 38.0 180.066299 15.0 184.061401 18.0 194.0439 14.0 202.070694 19.0 206.327103 13.0 272.077209 19.0 281.246613 21.0 290.087585 999.0 303.232513 30.0 305.035492 36.0 339.248596 15.0 364.123596 23.0 377.964111 14.0 592.561401 49.0 642.58728 15.0 717.2453 13.0 754.612671 15.0 916.658081 16.0 921.870483 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339219 PEPMASS=386.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 44.9472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339219 SCANS=17680 74.989403 999.0 79.956703 141.0 83.095398 100.0 89.024101 538.0 95.952202 446.0 96.184303 123.0 96.199303 85.0 96.5504 160.0 96.695801 100.0 96.9599 579.0 98.639297 89.0 98.958702 123.0 113.023903 215.0 119.035202 431.0 119.328201 100.0 160.723907 249.0 160.901596 189.0 161.044907 119.0 161.591202 82.0 161.752808 149.0 163.041107 149.0 179.054901 327.0 248.063904 130.0 250.046494 215.0 251.707504 108.0 298.979095 141.0 341.115112 383.0 386.056396 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339220 PEPMASS=1149.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 988.5252 Da; putative annotation: N/A; putative formula: C63H68N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339220 SCANS=17681 83.012802 57.0 85.028503 213.0 87.007698 35.0 89.023399 415.0 89.0298 15.0 95.012901 100.0 96.959602 12.0 97.028198 55.0 99.007698 33.0 99.944504 14.0 101.015503 11.0 101.023399 455.0 101.030998 15.0 111.008301 13.0 113.023499 686.0 119.033798 59.0 124.015602 113.0 125.023499 108.0 131.034195 102.0 137.023407 11.0 142.026505 32.0 143.034302 107.0 149.044907 60.0 161.0448 999.0 179.055603 54.0 217.071106 10.0 225.126297 14.0 259.081787 12.0 287.078308 23.0 305.086487 12.0 323.098907 74.0 499.342987 11.0 539.373474 40.0 551.375122 24.0 569.383484 15.0 605.409912 17.0 719.435181 12.0 731.440979 15.0 737.449585 86.0 749.445374 34.0 767.456726 19.0 779.458984 20.0 881.494324 100.0 899.302185 15.0 899.50293 344.0 941.512878 107.0 1043.541382 59.0 1061.557739 81.0 1103.567139 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339221 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 204.052 Da; putative annotation: N/A; putative formula: C4H9N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339221 SCANS=17682 59.014099 228.0 69.5084 49.0 71.014198 129.0 84.264397 52.0 89.024902 140.0 94.111504 47.0 96.907898 52.0 101.024803 110.0 112.3339 46.0 113.025597 73.0 127.001801 378.0 165.056107 145.0 191.108398 58.0 219.104294 129.0 234.240799 51.0 262.122101 58.0 263.093903 999.0 263.129486 80.0 263.166809 67.0 269.047302 47.0 311.058502 49.0 344.841797 52.0 381.148987 140.0 467.173492 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339222 PEPMASS=662.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 236.0776 Da; putative annotation: N/A; putative formula: C15H12N2O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339222 SCANS=17683 78.958504 549.0 96.969002 152.0 134.046402 500.0 135.049896 19.0 138.979401 17.0 146.984207 18.0 158.9245 854.0 173.519196 34.0 173.528503 19.0 174.979294 174.0 176.934998 24.0 192.989807 68.0 211.000504 68.0 254.945297 34.0 272.955994 999.0 273.95929 40.0 290.9664 19.0 328.043915 661.0 329.047089 63.0 346.054291 284.0 347.056488 24.0 408.01001 523.0 409.012909 44.0 426.020508 279.0 427.021698 20.0 540.052185 94.0 541.054688 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339223 PEPMASS=481.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 172.0395 Da; putative annotation: N/A; putative formula: C6H9N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339223 SCANS=17684 89.026001 71.0 109.041901 42.0 113.028 20.0 117.021599 13.0 119.054199 27.0 127.052002 119.0 140.071594 25.0 141.069 33.0 164.065002 13.0 180.073303 22.0 181.056 11.0 183.120895 17.0 185.060699 34.0 221.100204 17.0 227.108398 16.0 228.106003 22.0 232.0923 13.0 247.108002 133.0 253.071594 13.0 273.088196 10.0 291.098907 999.0 293.1073 14.0 345.023987 17.0 437.096802 13.0 437.162903 43.0 481.118286 36.0 481.174194 16.0 481.225311 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339224 PEPMASS=187.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 18.0438 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_100_1_neg:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339224 SCANS=17685 61.179298 14.0 71.204498 32.0 73.290703 41.0 74.245796 15.0 79.178299 41.0 83.056297 11.0 85.045502 22.0 95.1772 29.0 96.096497 152.0 97.084099 137.0 99.076103 16.0 105.171402 18.0 110.041 13.0 111.082901 41.0 112.052002 18.0 113.135498 12.0 115.1259 27.0 124.117897 67.0 125.016701 662.0 126.060699 32.0 127.052696 25.0 129.093704 20.0 130.055801 24.0 138.0672 51.0 139.086807 27.0 140.052094 19.0 141.082504 319.0 142.133698 35.0 143.048492 329.0 143.997696 20.0 145.116699 16.0 151.110397 12.0 154.1129 51.0 155.046005 14.0 157.201508 93.0 158.992996 14.0 159.998596 19.0 164.302704 74.0 167.029907 110.0 168.042892 670.0 169.061096 999.0 170.027298 89.0 171.921204 26.0 177.087006 11.0 186.213303 77.0 187.151306 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339225 PEPMASS=289.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 74.0483 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339225 SCANS=17686 17.962099 85.0 27.7957 79.0 41.998402 80.0 42.005699 128.0 43.0187 98.0 71.9897 207.0 74.007202 999.0 74.517601 74.0 76.001198 75.0 89.7686 66.0 91.056099 261.0 93.036499 85.0 96.960602 408.0 99.9869 87.0 103.030701 120.0 114.937599 79.0 117.035004 123.0 119.017403 85.0 123.020401 67.0 130.041199 85.0 155.026794 69.0 155.947403 259.0 156.057205 90.0 158.062103 113.0 171.060196 745.0 172.064804 241.0 173.055695 176.0 176.065002 92.0 183.057297 94.0 192.049698 696.0 192.964203 89.0 193.052795 120.0 197.039398 121.0 206.923203 72.0 209.166794 66.0 213.056793 69.0 214.912704 202.0 216.075302 64.0 218.923706 107.0 220.146606 71.0 224.934006 85.0 234.922699 66.0 242.151901 64.0 247.208298 103.0 270.145996 89.0 270.941803 269.0 273.109985 110.0 287.149689 71.0 288.953491 238.0 289.145813 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339226 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 114.0682 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:4844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339226 SCANS=17687 59.012501 46.0 69.606697 66.0 71.012604 29.0 79.054001 52.0 91.0177 42.0 96.780998 27.0 107.049004 108.0 108.020401 24.0 119.012398 76.0 121.028099 30.0 125.095398 28.0 133.028198 28.0 135.007202 26.0 136.015503 32.0 143.049194 55.0 145.064697 29.0 149.023193 60.0 153.090805 30.0 157.064606 79.0 157.085907 43.0 159.080597 38.0 161.023193 55.0 163.002594 385.0 171.101593 23.0 172.051804 103.0 175.075104 35.0 177.018402 82.0 178.026306 50.0 185.060303 25.0 187.039093 56.0 187.075394 184.0 187.096207 33.0 188.047195 32.0 189.0186 32.0 201.055099 47.0 201.112503 47.0 203.070694 433.0 205.086197 41.0 210.016296 41.0 231.065903 999.0 257.08139 37.0 286.121613 25.0 301.144806 50.0 301.180695 47.0 313.069702 40.0 330.111115 158.0 345.098297 59.0 345.134094 524.0 345.172791 170.0 345.227905 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339227 PEPMASS=322.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 16.1361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339227 SCANS=17688 91.018799 28.0 93.0345 14.0 108.021599 14.0 118.0298 12.0 158.097397 19.0 161.011703 56.0 205.0896 11.0 220.076797 11.0 223.063599 12.0 233.084503 52.0 234.092194 18.0 236.071594 50.0 239.095001 17.0 246.0923 39.0 247.100098 34.0 248.108002 152.0 250.087402 10.0 251.094894 12.0 260.108002 23.0 262.123596 171.0 264.102814 27.0 278.118408 13.0 290.082306 201.0 291.089905 63.0 306.113495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339228 PEPMASS=605.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 102.0352 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339228 SCANS=17689 89.023102 113.0 90.025703 113.0 91.1399 113.0 99.003799 113.0 101.022003 396.0 113.020401 660.0 115.034401 113.0 116.965698 113.0 119.037399 113.0 131.035294 113.0 143.033905 264.0 161.040894 999.0 162.0448 113.0 171.001099 113.0 179.0625 396.0 180.0681 113.0 219.0298 113.0 220.077194 113.0 259.023804 113.0 261.922485 113.0 281.086395 113.0 322.919708 132.0 341.120087 132.0 343.038391 113.0 345.095215 113.0 347.472412 113.0 383.116302 132.0 424.935608 113.0 425.141296 132.0 443.013092 113.0 443.119598 132.0 446.436188 113.0 449.854614 113.0 453.501404 113.0 457.027802 113.0 461.044495 113.0 467.154205 113.0 482.97171 132.0 485.194885 113.0 492.964905 113.0 503.186401 113.0 508.049805 113.0 516.9198 113.0 539.969177 113.0 542.859924 113.0 544.183594 113.0 545.233215 113.0 556.911926 113.0 571.96991 113.0 604.992004 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339229 PEPMASS=296.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 115.8194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:15-1:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339229 SCANS=17690 59.014099 76.0 71.014 135.0 73.029701 101.0 85.0298 92.0 89.024803 23.0 92.9282 999.0 94.925201 14.0 95.014397 14.0 97.029198 19.0 101.024597 269.0 102.9571 419.0 112.986198 71.0 113.024498 51.0 159.231201 13.0 160.9151 20.0 163.061707 428.0 166.945496 13.0 170.945206 27.0 202.958801 24.0 208.041702 63.0 228.903793 19.0 297.13501 108.0 297.242889 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339230 PEPMASS=457.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.2401 Da; putative annotation: N/A; putative formula: C18H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B8_Apple_Apple1:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339230 SCANS=17691 55.9678 13.0 57.033699 96.0 59.013 139.0 69.033897 33.0 69.248199 15.0 71.013397 331.0 72.992302 29.0 73.0289 16.0 75.008102 999.0 84.183403 14.0 85.029198 136.0 87.008202 161.0 89.023903 36.0 97.029198 30.0 99.008904 247.0 102.232002 13.0 108.990303 16.0 111.009201 56.0 112.985497 15.0 115.039597 17.0 129.019394 535.0 141.020004 34.0 145.260696 14.0 159.029602 66.0 171.102997 20.0 177.039902 390.0 193.792099 17.0 195.052002 22.0 228.989304 18.0 244.800797 17.0 246.998901 16.0 255.2323 157.0 264.99231 22.0 279.201385 28.0 279.231812 813.0 290.987793 19.0 299.258209 29.0 301.217194 37.0 376.986298 61.0 384.483612 16.0 391.236115 24.0 393.23291 24.0 399.217285 33.0 411.23999 23.0 421.26001 19.0 436.999207 23.0 437.337402 16.0 457.177612 65.0 457.279114 693.0 457.344513 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339231 PEPMASS=379.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 198.0528 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339231 SCANS=17692 50.027802 188.0 50.695702 201.0 59.012501 999.0 62.319599 216.0 71.012497 375.0 75.007698 218.0 89.023003 211.0 94.467697 219.0 99.007599 333.0 101.023003 272.0 109.064499 872.0 114.432701 250.0 153.054001 510.0 181.070496 718.0 197.044495 625.0 199.060898 338.0 215.054001 326.0 379.122589 951.0 379.162415 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339232 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 318.1843 Da; putative annotation: N/A; putative formula: C20H22N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D4:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339232 SCANS=17693 51.845001 110.0 54.146 97.0 55.470901 86.0 56.740601 83.0 59.013199 601.0 60.4772 83.0 68.103996 101.0 71.013298 255.0 74.444504 100.0 75.1399 112.0 85.029297 161.0 89.024101 999.0 101.0243 375.0 104.884804 103.0 110.944298 125.0 113.024399 308.0 119.035004 160.0 131.035095 566.0 139.018097 112.0 149.045303 209.0 179.056503 111.0 189.693893 118.0 191.055801 271.0 316.674713 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339233 PEPMASS=585.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339233 SCANS=17694 53.393501 33.0 58.005299 50.0 59.013199 269.0 62.0298 23.0 69.033897 24.0 71.013298 685.0 72.992699 75.0 76.295502 24.0 80.916397 36.0 83.013298 43.0 84.021004 24.0 85.029198 160.0 87.008499 73.0 89.0242 460.0 93.431 28.0 95.014297 25.0 95.678101 32.0 101.024498 295.0 111.006798 35.0 112.0168 52.0 113.0243 304.0 119.034798 56.0 125.023697 30.0 135.045197 156.0 141.016998 79.0 142.102707 24.0 153.016907 162.0 165.017303 46.0 166.996597 32.0 179.034897 199.0 179.055801 53.0 183.027603 77.0 193.493301 36.0 323.097595 49.0 341.087708 98.0 345.077515 57.0 363.06839 46.0 430.614197 33.0 503.161407 956.0 515.387085 36.0 525.143677 999.0 577.34967 36.0 585.181519 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339234 PEPMASS=165.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E2:scan:67 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339234 SCANS=17695 57.033901 51.0 59.013199 118.0 71.0131 47.0 72.992401 61.0 75.008202 999.0 78.958504 43.0 80.9646 29.0 85.028999 57.0 87.008202 61.0 89.024002 884.0 91.028099 16.0 96.921898 52.0 96.959702 185.0 96.969299 188.0 99.008499 51.0 101.024101 31.0 105.019096 185.0 111.008598 10.0 119.035004 17.0 121.029404 22.0 129.019302 161.0 147.029907 149.0 164.838196 15.0 164.986801 11.0 165.040405 748.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339235 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 122.0735 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339235 SCANS=17696 57.0336 155.0 59.012901 217.0 71.012901 188.0 72.992203 499.0 73.028603 413.0 75.007797 169.0 81.033699 152.0 83.012802 103.0 85.028702 199.0 87.007797 310.0 87.044296 150.0 97.028198 126.0 99.044296 172.0 107.049301 124.0 109.028603 135.0 109.065598 153.0 111.044296 150.0 113.023598 182.0 121.0653 107.0 123.044502 139.0 123.080803 135.0 125.0597 150.0 127.039001 152.0 135.080902 148.0 137.060196 243.0 139.039505 119.0 139.075897 244.0 149.096405 241.0 151.076004 248.0 153.055405 132.0 165.092102 119.0 167.070908 148.0 177.091995 223.0 179.070694 109.0 191.106903 152.0 193.087204 133.0 195.065598 103.0 195.1026 116.0 209.081604 102.0 211.097397 167.0 219.858994 487.0 221.0811 116.0 239.091797 153.0 253.1073 153.0 271.119598 154.0 283.081512 171.0 297.098114 289.0 303.154114 109.0 315.108887 999.0 315.145691 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339236 PEPMASS=639.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 460.1564 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098462_n:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339236 SCANS=17697 52.738998 187.0 57.7234 185.0 59.012299 709.0 59.399799 183.0 62.756802 177.0 71.012199 635.0 72.237099 191.0 76.704903 243.0 83.726799 212.0 89.022903 987.0 89.316101 241.0 91.900703 413.0 101.022903 424.0 119.033501 411.0 125.023003 480.0 129.472107 251.0 131.070099 999.0 161.080795 420.0 179.054794 508.0 228.319 271.0 317.933411 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339237 PEPMASS=217.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 38.0639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine61_Top10_NEG:scan:3691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339237 SCANS=17698 59.012501 224.0 59.012901 374.0 59.013302 458.0 59.013802 337.0 59.014198 182.0 71.011902 125.0 71.012398 400.0 71.013 699.0 71.013603 906.0 71.014099 689.0 71.014702 385.0 71.015297 102.0 89.022499 264.0 89.0233 567.0 89.024101 879.0 89.024902 833.0 89.025703 518.0 89.026497 223.0 101.021301 116.0 101.022301 336.0 101.023201 665.0 101.0242 999.0 101.0252 950.0 101.0261 585.0 101.0271 246.0 119.032402 98.0 119.0336 176.0 119.034897 218.0 119.036102 195.0 119.0373 126.0 161.044495 108.0 161.046494 112.0 179.0504 122.0 179.052704 287.0 179.054901 461.0 179.057205 481.0 179.059494 309.0 179.061707 143.0 217.0224 99.0 217.025497 264.0 217.028503 440.0 217.031494 492.0 217.034607 346.0 217.037598 188.0 217.113403 329.0 217.116394 583.0 217.1194 779.0 217.122498 628.0 217.125504 367.0 217.128494 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339238 PEPMASS=782.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 603.3795 Da; putative annotation: N/A; putative formula: C36H45N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339238 SCANS=17699 59.0126 230.0 69.684799 221.0 71.012703 290.0 79.728104 111.0 80.811401 136.0 89.023102 325.0 101.0233 433.0 103.038696 178.0 112.9851 144.0 119.033302 146.0 143.034393 285.0 161.045502 209.0 163.060593 322.0 205.071304 355.0 263.430908 139.0 316.377991 131.0 378.409302 133.0 464.180786 135.0 736.430115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339239 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339239 SCANS=17700 57.033199 90.0 59.0126 636.0 60.385101 85.0 68.293198 71.0 68.778603 69.0 68.987 87.0 71.012497 519.0 73.028198 191.0 74.242996 76.0 75.0075 293.0 83.012497 99.0 85.028297 758.0 87.007599 446.0 89.023102 418.0 99.0075 158.0 101.023102 720.0 103.002502 150.0 104.338501 84.0 106.611702 73.0 112.015404 141.0 113.023201 927.0 117.018303 121.0 119.033897 102.0 127.039001 88.0 129.017899 135.0 129.577499 87.0 131.028305 93.0 131.0336 179.0 161.0448 131.0 163.060303 222.0 177.075699 138.0 215.169006 90.0 220.915695 80.0 220.9478 444.0 220.961197 300.0 221.522903 96.0 298.995605 97.0 301.69281 103.0 339.093811 999.0 339.129608 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339240 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 404.3137 Da; putative annotation: N/A; putative formula: C22H44O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:11686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339240 SCANS=17701 54.970798 146.0 55.2878 131.0 57.403301 157.0 57.746899 150.0 59.013 491.0 62.796101 137.0 65.940498 150.0 69.196701 150.0 69.925598 138.0 71.0131 713.0 73.028801 256.0 78.895401 155.0 78.958397 339.0 85.028999 348.0 87.008301 160.0 88.232597 149.0 88.868698 151.0 89.024002 350.0 91.9133 302.0 101.024101 812.0 105.145699 155.0 112.985703 238.0 113.024498 373.0 113.843399 166.0 114.669601 186.0 125.0242 279.0 128.690506 197.0 131.035004 210.0 169.014206 999.0 170.759399 175.0 186.601105 176.0 205.802307 193.0 221.561295 181.0 225.425293 179.0 254.524597 194.0 265.713013 176.0 267.517487 178.0 344.457214 234.0 357.246307 225.0 391.532593 210.0 392.651794 167.0 441.765991 182.0 465.083588 187.0 472.36441 203.0 508.137695 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339241 PEPMASS=449.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 268.2039 Da; putative annotation: N/A; putative formula: C16H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339241 SCANS=17702 51.280102 141.0 59.013302 862.0 60.755501 163.0 63.376301 129.0 66.122803 151.0 71.013397 357.0 71.760201 136.0 71.8433 164.0 73.029099 403.0 74.785896 173.0 75.5737 172.0 77.328598 133.0 87.0084 154.0 89.0243 399.0 91.039803 474.0 91.913696 423.0 101.0243 891.0 103.039902 245.0 105.102699 225.0 111.888 176.0 113.024597 214.0 120.587303 172.0 134.495193 168.0 151.003494 380.0 163.061295 479.0 163.256195 178.0 165.128494 599.0 199.223801 175.0 203.490295 165.0 206.686203 201.0 211.133301 256.0 213.224396 159.0 223.134003 289.0 250.248795 184.0 311.222412 172.0 315.502411 181.0 329.232788 999.0 330.237213 337.0 358.439606 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339242 PEPMASS=236.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 110.0761 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_30:scan:22525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339242 SCANS=17703 100.800598 58.0 126.021103 835.0 134.037994 444.0 151.069305 164.0 176.080704 327.0 176.087006 286.0 177.092102 637.0 177.092102 841.0 177.096405 795.0 177.096405 812.0 177.181 58.0 177.477203 82.0 177.610596 64.0 178.091599 999.0 178.106506 409.0 192.100098 526.0 192.113297 58.0 192.113297 859.0 192.117706 438.0 192.816498 76.0 192.970993 64.0 193.118896 578.0 193.121094 64.0 193.160904 502.0 208.144608 432.0 218.095596 321.0 218.0979 689.0 236.092194 584.0 236.104401 906.0 236.106796 421.0 236.109207 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339243 PEPMASS=267.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 178.0268 Da; putative annotation: N/A; putative formula: C9H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:7963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339243 SCANS=17704 59.012699 999.0 70.203697 71.0 71.012802 156.0 73.028603 126.0 89.0233 205.0 101.023003 106.0 113.023003 76.0 117.0336 84.0 136.786407 62.0 137.994705 182.0 139.674301 83.0 149.059998 90.0 153.680405 71.0 163.111801 445.0 175.039307 421.0 193.050293 190.0 195.1129 93.0 207.028397 67.0 221.042892 90.0 237.040298 102.0 249.039902 82.0 252.064301 211.0 267.053101 190.0 267.087097 331.0 267.160309 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339244 PEPMASS=1089.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 748.4518 Da; putative annotation: N/A; putative formula: C41H60N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339244 SCANS=17705 71.019699 42.0 85.029297 200.0 87.009003 85.0 95.019302 42.0 99.007896 47.0 99.043602 339.0 100.049797 46.0 101.024498 529.0 111.008301 82.0 111.044098 126.0 113.025101 614.0 119.034599 243.0 123.012497 61.0 125.0242 265.0 129.020096 46.0 131.035706 89.0 143.034393 243.0 149.047699 138.0 153.0522 81.0 159.024902 154.0 161.044296 895.0 162.047897 66.0 167.033905 63.0 168.037796 39.0 179.055496 776.0 181.046707 47.0 208.986893 38.0 221.068405 384.0 233.065796 159.0 235.0755 74.0 245.063202 106.0 263.079498 496.0 288.085907 62.0 323.10379 507.0 333.252808 70.0 584.98291 49.0 637.39917 53.0 799.447327 229.0 800.452576 74.0 844.306519 40.0 881.492188 149.0 943.491577 725.0 944.495117 163.0 945.507019 61.0 961.50647 178.0 1043.545044 999.0 1044.546875 403.0 1044.651978 41.0 1045.563599 115.0 1089.581787 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339245 PEPMASS=467.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 318.1316 Da; putative annotation: N/A; putative formula: C14H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:84 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339245 SCANS=17706 57.033798 15.0 59.013302 696.0 71.013199 761.0 72.992401 12.0 73.029198 98.0 78.958504 17.0 83.013496 40.0 85.028999 100.0 87.008301 44.0 89.0243 999.0 89.0289 14.0 96.959801 128.0 97.029404 16.0 99.008301 13.0 101.024498 566.0 111.008904 55.0 113.024696 232.0 119.034798 83.0 125.0243 59.0 131.035202 505.0 133.014999 16.0 143.035095 32.0 149.0448 744.0 161.024994 26.0 161.046402 72.0 179.057602 13.0 191.055695 224.0 219.029495 10.0 289.127411 96.0 293.09021 46.0 421.170593 831.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339246 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 60.02 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:4872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339246 SCANS=17707 42.995899 428.0 59.015499 500.0 69.032997 428.0 72.989403 428.0 82.024002 428.0 83.047997 428.0 89.0187 428.0 127.046402 428.0 128.031998 428.0 143.068298 428.0 151.079895 428.0 154.942703 428.0 161.0065 428.0 162.019196 428.0 164.007401 428.0 173.052399 500.0 181.004593 428.0 182.995407 428.0 187.0 500.0 188.940399 428.0 199.103394 428.0 201.029694 428.0 209.095505 428.0 211.077606 500.0 212.056702 500.0 221.092499 428.0 225.085007 999.0 226.461807 428.0 227.103104 999.0 238.007004 428.0 243.017807 428.0 270.768188 428.0 271.064301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339247 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 176.0844 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_022:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339247 SCANS=17708 57.033901 552.0 59.012699 999.0 71.012703 325.0 72.991997 827.0 73.028603 432.0 75.007301 320.0 85.028099 469.0 87.007599 605.0 97.028603 380.0 110.0606 273.0 111.042397 446.0 113.0242 386.0 121.065201 369.0 123.043602 556.0 123.078102 340.0 135.0793 541.0 147.080902 395.0 149.058502 309.0 163.075104 356.0 175.077606 544.0 175.111206 999.0 177.089294 413.0 189.089905 280.0 191.104904 335.0 193.085999 351.0 201.091904 420.0 219.102203 650.0 237.110703 310.0 263.094391 329.0 369.117889 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339248 PEPMASS=515.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 324.0842 Da; putative annotation: N/A; putative formula: C15H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339248 SCANS=17709 59.012501 15.0 71.012398 21.0 74.023003 13.0 85.028 19.0 87.007301 16.0 89.023102 16.0 91.8004 49.0 93.033096 25.0 101.023201 18.0 111.0438 14.0 112.984398 20.0 113.022797 17.0 113.034302 26.0 127.086502 11.0 128.033905 14.0 135.0439 99.0 137.023499 63.0 161.023407 208.0 166.085999 11.0 171.076508 37.0 173.044693 32.0 179.034103 191.0 189.018707 41.0 191.019302 11.0 191.055298 999.0 192.058594 13.0 323.078094 59.0 335.076385 16.0 353.111786 12.0 395.098602 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339249 PEPMASS=586.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 83.0379 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:14141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339249 SCANS=17710 59.014 515.0 63.2402 89.0 71.014397 153.0 73.029701 136.0 73.1045 89.0 89.024803 135.0 95.881897 102.0 100.040703 295.0 101.015099 110.0 101.025002 405.0 103.702599 106.0 113.024597 225.0 145.098206 106.0 158.514496 116.0 202.0737 239.0 221.066101 596.0 224.431396 92.0 262.095886 210.0 383.122009 593.0 416.413391 111.0 586.193176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339250 PEPMASS=552.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 373.1188 Da; putative annotation: N/A; putative formula: C21H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:13927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339250 SCANS=17711 42.5481 117.0 56.6796 106.0 59.014099 393.0 64.722198 110.0 67.144699 106.0 68.9384 103.0 71.013901 208.0 85.421097 106.0 89.024902 216.0 101.024101 121.0 140.423599 117.0 167.9534 243.0 179.055801 232.0 212.101593 129.0 222.072098 136.0 223.072006 114.0 265.0784 111.0 330.006012 253.0 452.520813 107.0 505.171112 179.0 506.172302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339251 PEPMASS=360.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 243.9421 Da; putative annotation: N/A; putative formula: C8H5O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339251 SCANS=17712 52.237701 29.0 55.231201 26.0 69.169998 28.0 71.050102 134.0 87.008499 85.0 99.925697 409.0 102.1166 23.0 116.928398 899.0 117.055603 999.0 127.597298 25.0 154.4189 23.0 213.462906 184.0 243.060394 59.0 304.887085 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339252 PEPMASS=961.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 620.2439 Da; putative annotation: N/A; putative formula: C27H44N2O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3030:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339252 SCANS=17713 84.501404 29.0 85.034798 42.0 88.894897 25.0 89.023399 76.0 101.023903 116.0 113.022697 71.0 116.486099 21.0 119.036697 106.0 125.025497 141.0 126.795601 21.0 133.064301 446.0 133.447906 16.0 143.029999 97.0 149.063293 61.0 156.0327 48.0 161.022598 25.0 161.042206 49.0 162.046005 26.0 179.056396 194.0 180.055099 32.0 190.018402 28.0 202.046005 16.0 203.048599 43.0 221.0625 181.0 233.060806 12.0 245.061096 24.0 263.074799 144.0 263.123901 30.0 282.995392 16.0 293.064697 20.0 311.005493 45.0 322.937286 13.0 323.097504 999.0 323.457306 15.0 324.098602 22.0 326.124298 13.0 326.532104 14.0 457.172699 171.0 657.978088 19.0 806.969177 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339253 PEPMASS=223.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 43.9999 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339253 SCANS=17714 107.050797 258.0 108.0196 40.0 133.024796 44.0 134.028595 56.0 134.0392 133.0 135.040604 999.0 136.008896 45.0 151.038696 47.0 179.030502 334.0 179.066895 154.0 187.980698 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339254 PEPMASS=681.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.3607 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339254 SCANS=17715 71.012398 821.0 73.028 337.0 73.254097 67.0 76.864998 55.0 83.012199 290.0 85.027901 480.0 87.007301 71.0 89.022903 416.0 93.938301 61.0 95.012299 87.0 99.007103 99.0 101.023003 999.0 113.022797 588.0 119.033302 94.0 144.238495 78.0 159.028 79.0 161.0439 221.0 164.702103 83.0 179.055405 74.0 182.422699 69.0 271.010498 64.0 369.21109 76.0 473.346588 666.0 573.705383 100.0 597.91217 85.0 633.775513 75.0 635.402283 795.0 681.455872 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339255 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 342.1461 Da; putative annotation: N/A; putative formula: C12H26N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D2:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339255 SCANS=17716 59.013199 999.0 71.013298 422.0 85.029602 415.0 89.0242 662.0 101.024002 541.0 134.156006 287.0 176.997299 310.0 177.142395 302.0 203.702499 315.0 359.150696 416.0 374.945587 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339256 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Cyclohexanedicarboxylic acid (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339256 SCANS=17717 59.013 165.0 71.013199 18.0 74.024002 18.0 81.033997 86.0 91.054901 81.0 93.034103 23.0 97.011299 60.0 107.050201 39.0 109.065697 666.0 110.069 39.0 130.992599 20.0 140.951096 19.0 141.950195 14.0 152.894897 24.0 153.055603 999.0 153.091095 15.0 154.059204 69.0 196.985703 43.0 197.045303 109.0 197.081299 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339257 PEPMASS=803.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 400.1516 Da; putative annotation: N/A; putative formula: C14H28N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:3469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339257 SCANS=17718 51.425098 28.0 58.765701 29.0 59.012299 74.0 60.1768 29.0 71.877602 33.0 90.774498 33.0 93.553299 35.0 99.2155 35.0 105.255501 32.0 109.028297 82.0 110.221397 36.0 111.704697 38.0 112.984596 55.0 123.600998 32.0 134.420807 33.0 135.043793 154.0 137.0233 63.0 139.038605 62.0 148.955795 36.0 151.037903 47.0 177.054703 57.0 191.107407 85.0 258.931885 94.0 264.020813 40.0 311.128815 137.0 328.131805 114.0 339.123291 177.0 343.153992 401.0 403.175903 999.0 544.686523 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339258 PEPMASS=496.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 321.1599 Da; putative annotation: N/A; putative formula: C10H25N7OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339258 SCANS=17719 57.0331 109.0 58.028599 529.0 59.012402 655.0 65.353401 72.0 66.190903 81.0 67.7845 68.0 71.012497 434.0 72.991203 81.0 73.027901 72.0 75.007202 294.0 79.108299 76.0 85.027901 956.0 87.007401 225.0 89.022797 231.0 95.012199 273.0 97.027802 100.0 99.007401 443.0 99.050697 88.0 109.027901 254.0 113.022903 801.0 117.018303 193.0 121.027901 345.0 121.809196 87.0 126.091301 283.0 127.474297 78.0 128.244598 98.0 129.018494 120.0 132.133804 96.0 136.038895 90.0 143.978897 76.0 154.122406 999.0 198.112305 761.0 320.149689 728.0 353.6586 84.0 496.182404 365.0 496.22641 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339259 PEPMASS=211.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYINDOLE (delta mass: 79.9535 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:PoolQC006_MX746106_negBA_postThackray0050:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339259 SCANS=17720 77.037102 299.0 79.955597 777.0 104.047203 234.0 120.046501 125.0 132.039795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339260 PEPMASS=882.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 569.3187 Da; putative annotation: N/A; putative formula: C26H39N11O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8209:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339260 SCANS=17721 163.077103 25.0 173.060593 56.0 175.039902 19.0 178.065094 14.0 189.054092 37.0 191.069702 28.0 201.092407 68.0 203.070908 14.0 204.078201 12.0 213.130402 16.0 214.099701 12.0 217.0849 26.0 227.073898 12.0 241.124603 41.0 251.069397 18.0 251.142197 16.0 252.078796 35.0 254.132401 10.0 267.103088 20.0 267.135986 12.0 269.15329 67.0 271.13031 11.0 279.105286 19.0 280.109314 33.0 285.116699 25.0 285.149109 25.0 295.135101 219.0 296.13559 11.0 311.127594 13.0 313.145203 999.0 314.148712 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339261 PEPMASS=471.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 292.1519 Da; putative annotation: N/A; putative formula: C13H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:9331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339261 SCANS=17722 51.3848 82.0 51.811699 61.0 55.0182 68.0 55.342602 59.0 56.2062 63.0 59.0131 392.0 62.167198 66.0 65.723198 62.0 68.486702 67.0 71.013298 565.0 73.028801 278.0 85.029099 231.0 87.939102 76.0 89.024002 240.0 90.726997 71.0 91.9142 245.0 99.008598 103.0 101.0242 999.0 104.596397 72.0 113.024498 356.0 119.034897 99.0 125.0242 114.0 136.378403 81.0 150.039703 75.0 156.538101 87.0 161.045395 340.0 263.150085 331.0 300.027313 277.0 301.034912 417.0 314.093689 94.0 363.349915 81.0 369.403992 83.0 391.371613 93.0 400.000793 83.0 422.138794 92.0 425.201294 258.0 430.171295 96.0 433.076691 139.0 434.080292 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339262 PEPMASS=399.893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 220.8371 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339262 SCANS=17723 44.995899 157.0 51.022499 67.0 57.0322 67.0 57.798901 79.0 57.9743 986.0 58.536301 67.0 58.834499 67.0 59.012501 758.0 59.131401 67.0 60.017601 79.0 61.988899 157.0 70.800499 67.0 71.010002 314.0 72.014198 79.0 73.027901 67.0 74.028099 67.0 83.018402 67.0 85.027901 236.0 86.028702 67.0 86.745796 67.0 87.0065 236.0 88.008301 67.0 88.753403 79.0 89.021103 999.0 90.023697 236.0 97.021797 79.0 98.021103 67.0 99.008698 79.0 100.037697 79.0 101.022697 157.0 102.025299 79.0 113.021202 803.0 114.024498 314.0 115.042702 79.0 119.036697 157.0 131.0298 157.0 132.033905 79.0 141.014999 79.0 142.049896 157.0 143.034805 157.0 149.044998 157.0 150.0504 79.0 159.029404 157.0 160.064301 157.0 161.040207 157.0 162.052994 157.0 179.061707 314.0 180.057999 236.0 221.070007 157.0 340.128601 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339263 PEPMASS=1545.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1237.2674 Da; putative annotation: N/A; putative formula: C58H55N13O7S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-GM_n:scan:3891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339263 SCANS=17724 80.049698 12.0 83.012901 83.0 85.028603 29.0 87.007896 697.0 87.013 11.0 88.011299 13.0 89.023499 105.0 94.0289 13.0 95.012802 16.0 96.044601 19.0 97.028503 24.0 98.060303 25.0 100.039497 38.0 101.023598 118.0 108.044998 26.0 109.028503 21.0 112.039497 62.0 113.023697 116.0 114.054802 15.0 115.002701 24.0 119.033997 51.0 122.059601 14.0 125.023697 18.0 126.055397 90.0 131.034302 15.0 136.039505 17.0 138.055206 42.0 140.070999 22.0 142.050201 120.0 143.034195 46.0 150.055496 28.0 153.0186 11.0 154.050293 224.0 161.0448 36.0 166.0504 19.0 168.065796 52.0 170.045105 48.0 179.055496 33.0 180.066101 20.0 184.060806 18.0 194.045593 11.0 202.071503 17.0 272.077393 19.0 290.087891 999.0 291.091705 71.0 305.038605 16.0 364.123688 15.0 564.534485 39.0 726.587524 19.0 888.631714 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339264 PEPMASS=411.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethylenediaminetetraacetic acid (delta mass: 119.9496 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D010d-14:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339264 SCANS=17725 83.511597 202.0 88.039001 400.0 96.958702 272.0 157.097198 217.0 159.113602 515.0 247.092896 258.0 273.072113 457.0 291.084015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339265 PEPMASS=587.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 260.1384 Da; putative annotation: N/A; putative formula: C12H16N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_GE10_01_8433:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339265 SCANS=17726 160.220505 254.0 183.990707 183.0 189.091293 299.0 257.119995 188.0 264.991913 233.0 327.163513 719.0 362.013489 301.0 380.983002 266.0 399.008209 289.0 481.246887 755.0 503.078094 389.0 523.276611 154.0 541.281128 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339266 PEPMASS=427.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 338.1585 Da; putative annotation: N/A; putative formula: C15H30O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T1_neg_1:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339266 SCANS=17727 54.936298 139.0 59.012798 245.0 61.271 120.0 71.012901 233.0 72.423103 121.0 72.991997 327.0 74.9935 141.0 83.012901 221.0 85.028198 201.0 87.007797 319.0 89.023499 999.0 99.007599 474.0 99.044098 186.0 103.288902 124.0 109.029099 157.0 113.023399 729.0 139.039001 168.0 162.597305 112.0 225.065704 234.0 233.875595 117.0 381.155914 203.0 427.113495 145.0 427.178894 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339267 PEPMASS=848.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 669.5507 Da; putative annotation: N/A; putative formula: C35H71N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098387_n:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339267 SCANS=17728 51.255501 163.0 51.5924 194.0 51.851002 158.0 59.012199 761.0 71.012299 249.0 75.016998 191.0 85.936401 218.0 89.023102 999.0 101.022903 496.0 114.306503 210.0 119.033401 294.0 168.910599 212.0 179.054993 269.0 222.599503 220.0 256.469391 237.0 270.900513 235.0 276.642609 253.0 281.287811 351.0 382.333008 295.0 845.023071 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339268 PEPMASS=947.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 768.1655 Da; putative annotation: N/A; putative formula: C37H39O12P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098431_n:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339268 SCANS=17729 50.1511 89.0 59.012299 345.0 61.9869 384.0 66.807999 103.0 70.187302 92.0 71.0121 290.0 75.007103 226.0 87.0075 103.0 89.023102 680.0 92.926697 768.0 94.923698 506.0 96.958702 999.0 101.023003 463.0 105.017899 200.0 113.023003 250.0 119.033401 166.0 119.945396 176.0 132.966003 127.0 143.032898 125.0 177.2966 110.0 179.056198 553.0 195.050995 168.0 208.320908 111.0 221.065796 182.0 383.11969 212.0 752.494812 136.0 815.247681 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339269 PEPMASS=634.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 202.027 Da; putative annotation: N/A; putative formula: C4H6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339269 SCANS=17730 55.913601 105.0 122.843597 94.0 177.041107 999.0 201.018097 219.0 202.025406 118.0 217.797607 269.0 217.824203 521.0 234.015793 113.0 263.806091 111.0 276.088898 212.0 303.170105 193.0 304.082489 370.0 326.947693 105.0 332.078186 335.0 363.095795 180.0 428.619812 98.0 525.403625 117.0 529.469116 138.0 544.542786 95.0 558.574524 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339270 PEPMASS=911.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 652.5418 Da; putative annotation: N/A; putative formula: C47H72O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339270 SCANS=17731 70.296898 14.0 78.959 999.0 91.868401 28.0 96.969597 302.0 152.995804 351.0 223.001205 173.0 241.012207 496.0 241.032501 17.0 242.016205 57.0 259.024109 55.0 281.249786 20.0 283.264587 810.0 284.267212 157.0 285.261597 23.0 297.039886 29.0 329.248596 334.0 330.252411 23.0 419.256287 31.0 581.309692 17.0 691.671875 16.0 910.555115 89.0 911.566223 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339271 PEPMASS=507.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 298.1773 Da; putative annotation: N/A; putative formula: C13H18N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339271 SCANS=17732 55.0182 24.0 57.033901 24.0 58.005501 22.0 59.013302 770.0 65.349403 11.0 67.507599 11.0 69.034203 17.0 70.948402 11.0 71.013397 524.0 72.992699 33.0 73.029099 167.0 75.008499 11.0 75.264801 11.0 83.013496 96.0 85.029297 278.0 87.008598 15.0 89.0242 24.0 90.886398 12.0 95.013802 39.0 99.008797 101.0 101.024498 410.0 112.101997 12.0 113.024498 198.0 115.003304 42.0 121.745499 11.0 125.024597 16.0 131.035004 344.0 135.044907 33.0 136.155701 13.0 153.128998 14.0 159.030304 27.0 161.024597 17.0 161.045395 93.0 179.035797 14.0 244.932999 12.0 293.085205 14.0 315.18161 999.0 359.173004 14.0 412.798004 12.0 447.223602 938.0 507.246307 19.0 507.36319 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339272 PEPMASS=250.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:7918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339272 SCANS=17733 50.065399 12.0 50.844799 16.0 53.881699 16.0 55.5867 14.0 58.029202 161.0 58.4501 14.0 60.653301 18.0 65.128799 14.0 70.029198 101.0 86.690598 14.0 87.559097 21.0 91.055099 89.0 130.667603 17.0 147.045197 252.0 148.048798 26.0 148.434998 17.0 152.288193 17.0 155.093307 17.0 161.024506 115.0 163.040207 17.0 164.071701 999.0 165.069 27.0 165.0746 105.0 189.191498 16.0 192.006393 28.0 205.014694 48.0 206.018707 23.0 206.082199 465.0 206.091095 30.0 207.029694 214.0 207.066696 19.0 207.0858 95.0 218.9935 31.0 236.032898 17.0 249.004501 65.0 250.007507 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339273 PEPMASS=887.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 222.0706 Da; putative annotation: N/A; putative formula: C6H15N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339273 SCANS=17734 161.042099 10.0 179.050598 99.0 221.068497 33.0 323.100403 69.0 341.109009 374.0 383.120514 209.0 413.108093 11.0 443.141998 311.0 503.159698 405.0 545.171875 57.0 587.18042 192.0 605.190979 81.0 665.216919 610.0 707.223511 476.0 749.233521 210.0 749.28772 45.0 767.260803 91.0 798.257996 46.0 827.268188 999.0 827.304077 79.0 837.268127 32.0 887.282471 269.0 887.328186 65.0 887.358704 33.0 887.394104 90.0 887.428284 73.0 887.4646 130.0 887.707825 16.0 887.77533 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339274 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 210.1044 Da; putative annotation: N/A; putative formula: C15H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D7:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339274 SCANS=17735 59.0131 999.0 66.041199 166.0 71.013397 659.0 73.029198 174.0 89.0243 676.0 95.131599 175.0 101.024803 202.0 108.760101 168.0 116.928902 749.0 118.924202 221.0 138.032806 247.0 142.321503 181.0 143.968094 173.0 150.612503 201.0 153.055893 481.0 200.701004 172.0 202.063797 302.0 233.082901 268.0 320.519287 182.0 336.850891 193.0 341.104889 203.0 388.683502 230.0 419.174011 746.0 516.88678 199.0 551.216614 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339275 PEPMASS=474.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 37.9953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339275 SCANS=17736 119.046501 24.0 145.029297 33.0 290.187988 32.0 316.169403 369.0 317.173096 70.0 318.162811 27.0 436.224915 999.0 437.232086 96.0 437.282806 23.0 438.216003 11.0 438.234497 96.0 438.261292 17.0 458.226105 41.0 474.180298 124.0 474.201111 62.0 474.23819 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339276 PEPMASS=719.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 378.1517 Da; putative annotation: N/A; putative formula: C21H22N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339276 SCANS=17737 89.024902 22.0 113.024803 26.0 125.027 30.0 131.035202 18.0 143.037201 13.0 161.0448 48.0 162.056396 34.0 179.055099 68.0 206.042099 58.0 215.101501 12.0 229.047699 12.0 251.1147 98.0 277.104187 47.0 293.126709 14.0 323.096893 94.0 335.138702 93.0 341.108887 999.0 341.168396 20.0 342.111603 20.0 347.122498 20.0 350.085785 10.0 383.125488 137.0 410.110199 44.0 423.179413 17.0 425.129913 33.0 441.167206 23.0 449.135498 11.0 452.109406 11.0 452.136414 11.0 467.16861 12.0 512.13623 43.0 525.109375 12.0 557.146484 48.0 557.196411 25.0 719.155579 29.0 719.186523 47.0 719.236328 299.0 719.309509 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339277 PEPMASS=182.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 93.0497 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339277 SCANS=17738 55.017601 47.0 56.020901 56.0 57.033298 42.0 58.004799 30.0 58.036598 41.0 59.009499 35.0 59.012501 993.0 60.0159 497.0 63.961201 46.0 67.028999 31.0 69.612503 87.0 71.008499 31.0 71.012497 999.0 72.0159 909.0 72.991798 399.0 73.028198 185.0 73.995102 145.0 74.031502 153.0 75.007401 60.0 79.955902 88.0 80.036903 31.0 80.963699 49.0 83.012497 40.0 84.0159 83.0 85.028099 83.0 86.031403 180.0 87.0075 33.0 89.023102 337.0 89.9767 35.0 90.026497 337.0 93.044601 73.0 94.028603 48.0 98.031502 46.0 101.023003 399.0 102.026497 799.0 105.000298 43.0 110.070999 40.0 112.050201 67.0 114.026001 100.0 120.036903 40.0 124.0084 59.0 132.037094 59.0 137.034698 57.0 138.102295 38.0 164.063293 202.0 165.993301 41.0 166.996094 114.0 182.020004 244.0 182.074203 908.0 182.090805 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339278 PEPMASS=637.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 548.4092 Da; putative annotation: N/A; putative formula: C34H52N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096898_n:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339278 SCANS=17739 59.012299 686.0 61.604801 243.0 71.0121 653.0 72.991501 298.0 89.022903 999.0 101.022903 758.0 120.964302 255.0 121.028503 355.0 125.095596 353.0 152.9944 341.0 171.101501 614.0 195.7323 294.0 244.277206 304.0 255.233307 516.0 287.18869 282.0 297.242493 528.0 392.456512 327.0 481.463989 326.0 621.163513 299.0 637.428101 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339279 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 2.0157 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G4:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339279 SCANS=17740 59.013302 221.0 60.986301 65.0 71.013298 316.0 73.029099 191.0 78.958702 95.0 83.013603 54.0 85.029198 65.0 89.024101 441.0 96.958199 999.0 96.975998 220.0 97.029602 48.0 98.971802 230.0 101.0243 468.0 110.638397 43.0 113.024597 87.0 115.9291 74.0 119.035004 75.0 122.226196 46.0 131.035294 60.0 160.934204 121.0 161.045593 237.0 163.061096 57.0 166.027405 187.0 178.588699 44.0 181.050598 64.0 181.055603 71.0 181.072006 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339280 PEPMASS=324.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339280 SCANS=17741 54.620399 27.0 63.070999 26.0 80.9636 30.0 86.694901 32.0 99.044403 37.0 108.044296 38.0 111.008003 39.0 111.044098 170.0 111.380501 35.0 125.059799 29.0 136.076294 133.0 137.060806 40.0 138.055206 76.0 138.091507 53.0 150.091904 87.0 164.870499 34.0 165.078094 38.0 175.063095 224.0 176.106995 47.0 178.086594 297.0 180.065903 37.0 180.102493 284.0 189.078903 96.0 204.102798 999.0 204.139008 127.0 219.1259 259.0 220.134598 116.0 236.127197 36.0 248.098495 38.0 248.129395 120.0 280.122986 55.0 292.085907 45.0 292.1203 98.0 303.134888 32.0 303.166809 34.0 321.744812 30.0 324.111603 143.0 324.148987 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339281 PEPMASS=503.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 160.0515 Da; putative annotation: Massbank:PR307066 Coniferyl aldehyde; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339281 SCANS=17742 50.837399 26.0 51.8601 32.0 58.282299 28.0 59.012001 487.0 71.012001 195.0 73.027603 222.0 73.699303 29.0 75.383301 32.0 85.027603 56.0 87.007004 61.0 89.022697 130.0 101.022697 241.0 103.038399 45.0 115.038101 37.0 117.481796 40.0 152.046295 47.0 162.030594 845.0 163.059906 131.0 177.054306 999.0 177.068802 63.0 192.197296 33.0 226.983994 37.0 421.674103 39.0 422.146912 42.0 436.829987 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339282 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 108.058 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339282 SCANS=17743 55.017502 36.0 57.033199 104.0 57.495499 14.0 59.012501 854.0 67.017601 25.0 68.996696 31.0 71.012398 503.0 72.991699 137.0 73.027901 55.0 75.007301 215.0 79.956001 30.0 80.049202 27.0 80.963799 42.0 81.052299 28.0 83.012497 32.0 85.028 727.0 85.033203 33.0 87.007202 264.0 89.022903 234.0 91.439003 13.0 94.122398 15.0 95.012398 197.0 95.543999 14.0 97.028297 31.0 97.064301 80.0 99.007301 329.0 101.022903 22.0 103.002502 80.0 107.049004 25.0 110.035896 33.0 111.007301 25.0 113.022903 523.0 114.026398 18.0 115.0019 89.0 117.017998 133.0 124.038902 21.0 125.044296 35.0 125.059402 999.0 125.068802 35.0 129.017899 93.0 130.901306 15.0 149.059692 86.0 157.012894 18.0 175.0242 44.0 175.038803 25.0 177.054901 65.0 204.048904 14.0 221.044998 43.0 221.081604 50.0 301.092804 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339283 PEPMASS=835.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 686.425 Da; putative annotation: N/A; putative formula: C47H59O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339283 SCANS=17744 59.0126 187.0 60.465199 23.0 68.282303 93.0 71.012604 239.0 72.991898 28.0 81.627899 24.0 85.028198 325.0 87.0438 999.0 89.023201 317.0 96.056801 26.0 101.059601 713.0 113.023201 763.0 115.074997 88.0 127.012901 30.0 129.054504 102.0 131.033905 770.0 143.070297 142.0 149.044495 55.0 159.065308 45.0 173.080795 70.0 210.434799 29.0 219.087204 78.0 233.1026 84.0 253.217194 310.0 268.869995 26.0 460.652405 27.0 460.734314 27.0 540.941589 27.0 555.356628 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339284 PEPMASS=308.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 115.0724 Da; putative annotation: N/A; putative formula: H5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339284 SCANS=17745 69.1483 17.0 93.033096 13.0 107.048798 41.0 114.054703 45.0 121.028503 25.0 134.036102 25.0 135.043701 61.0 147.044495 38.0 148.052505 12.0 149.059906 337.0 163.039398 15.0 166.026398 18.0 169.013901 12.0 175.0383 53.0 193.050003 999.0 259.164093 11.0 308.117493 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339285 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339285 SCANS=17746 57.033298 98.0 59.0126 436.0 59.225101 67.0 61.477402 62.0 62.3181 71.0 63.8936 65.0 71.012604 578.0 73.028198 126.0 75.0075 133.0 76.969398 63.0 78.107498 69.0 85.028297 546.0 87.0075 294.0 89.0233 234.0 91.167503 65.0 93.8582 77.0 95.012497 138.0 99.0075 131.0 101.0233 358.0 111.585098 63.0 111.743896 75.0 113.0233 999.0 117.018097 68.0 120.109703 69.0 129.018005 108.0 134.711304 75.0 138.545593 84.0 143.033798 76.0 146.697906 75.0 161.0448 216.0 200.358093 67.0 218.108902 169.0 218.119202 899.0 255.797607 69.0 301.69751 149.0 339.093689 654.0 339.129395 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339286 PEPMASS=289.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 80.0295 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339286 SCANS=17747 59.014198 82.0 79.957298 73.0 80.964996 646.0 96.959999 25.0 122.037003 21.0 123.043404 13.0 125.022301 13.0 137.025696 13.0 143.950394 14.0 144.952103 45.0 149.0224 60.0 150.031693 744.0 151.0401 21.0 159.049606 15.0 161.058807 11.0 165.055206 77.0 165.070801 22.0 185.964005 18.0 186.960907 22.0 187.036301 16.0 191.035599 12.0 194.022003 562.0 203.070099 31.0 207.065201 21.0 209.044998 999.0 209.070908 17.0 217.098007 21.0 221.079498 11.0 228.973206 61.0 245.082504 56.0 288.996887 95.0 289.015198 37.0 289.072296 120.0 289.111298 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339287 PEPMASS=236.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 58.0165 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_10:scan:5777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339287 SCANS=17748 117.8508 71.0 149.056595 524.0 177.0858 382.0 178.095901 999.0 192.119904 565.0 193.341995 170.0 193.439301 228.0 209.062607 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339288 PEPMASS=910.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 761.238 Da; putative annotation: N/A; putative formula: C32H43NO20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339288 SCANS=17749 64.236801 345.0 71.013 843.0 81.094398 295.0 85.028397 424.0 89.023804 715.0 101.023804 686.0 106.209999 310.0 107.993202 330.0 113.023697 999.0 123.307404 364.0 128.034302 793.0 131.034103 794.0 149.044296 320.0 164.941101 292.0 168.0047 288.0 186.258606 349.0 220.563095 753.0 286.249512 434.0 448.127808 468.0 476.159485 355.0 514.15033 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339289 PEPMASS=384.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 125.0149 Da; putative annotation: N/A; putative formula: C4H4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1688_Naive_gut_P79_20200815014730:scan:87 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339289 SCANS=17750 56.7057 19.0 62.781101 20.0 78.954803 650.0 79.953102 58.0 85.882698 21.0 94.923599 72.0 96.968697 999.0 104.422302 22.0 124.0065 355.0 128.034805 27.0 138.979706 48.0 168.027695 30.0 199.001007 36.0 237.658997 22.0 259.0224 495.0 262.040985 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339290 PEPMASS=232.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 50.0002 Da; putative annotation: N/A; putative formula: CH-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:3170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339290 SCANS=17751 72.009003 32.0 88.040199 11.0 118.050903 24.0 128.071793 20.0 130.051102 23.0 147.045105 135.0 154.050903 14.0 160.061401 36.0 164.071594 999.0 172.061493 30.0 190.072296 37.0 198.040695 11.0 232.028793 15.0 232.059601 18.0 232.083099 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339291 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 136.0365 Da; putative annotation: N/A; putative formula: CN10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100642_neg:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339291 SCANS=17752 52.8848 63.0 56.692101 70.0 57.033798 128.0 59.0131 795.0 61.797001 68.0 70.573402 66.0 71.0131 999.0 72.992401 144.0 73.028702 352.0 75.008102 342.0 78.247597 81.0 78.252403 68.0 78.258102 210.0 78.262398 99.0 78.270798 81.0 78.902603 73.0 83.0131 83.0 84.657402 72.0 85.028999 697.0 87.0084 671.0 88.987503 310.0 89.024002 227.0 95.013298 88.0 99.008598 211.0 101.024101 731.0 103.003403 242.0 112.004303 75.0 113.024399 602.0 129.019394 213.0 133.014404 175.0 161.0457 248.0 166.094193 83.0 225.945297 76.0 251.076996 825.0 255.809601 70.0 297.082001 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339292 PEPMASS=493.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 332.2556 Da; putative annotation: N/A; putative formula: C15H28N10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:3823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339292 SCANS=17753 53.7253 102.0 56.2402 101.0 59.013 413.0 61.865601 108.0 71.0131 398.0 73.0289 260.0 78.377502 261.0 78.382103 292.0 81.298698 105.0 83.013802 97.0 101.0242 835.0 113.024399 543.0 161.045395 999.0 252.913605 130.0 271.869293 116.0 313.48941 190.0 313.526886 672.0 353.206604 119.0 447.294403 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339293 PEPMASS=549.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 398.3033 Da; putative annotation: N/A; putative formula: C23H42O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339293 SCANS=17754 59.013199 408.0 61.5984 153.0 71.013298 560.0 73.029198 200.0 74.680702 137.0 78.399597 194.0 78.406799 615.0 78.417099 153.0 83.013397 153.0 89.023804 240.0 96.959999 153.0 101.0242 215.0 113.025101 217.0 128.991104 150.0 133.050797 325.0 172.280899 135.0 174.490707 151.0 182.611801 171.0 235.083206 507.0 237.733902 145.0 267.268188 228.0 313.567291 219.0 313.621307 999.0 313.745789 159.0 397.725708 187.0 501.665985 155.0 503.360413 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339294 PEPMASS=520.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 341.2566 Da; putative annotation: N/A; putative formula: C19H35NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:13142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339294 SCANS=17755 53.289299 122.0 53.6469 121.0 54.707298 150.0 59.013199 999.0 62.4785 129.0 66.747704 135.0 71.013199 546.0 73.166298 142.0 79.599602 131.0 87.576897 143.0 89.024002 674.0 101.0243 346.0 103.677696 146.0 112.985703 400.0 113.024597 203.0 117.649597 149.0 119.035301 413.0 120.271301 140.0 134.195801 158.0 139.582703 158.0 160.628799 177.0 189.160294 165.0 195.727905 159.0 200.720306 144.0 203.719894 173.0 225.222504 422.0 257.859314 194.0 296.259308 739.0 297.262512 221.0 340.249298 489.0 341.251007 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339295 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 286.1574 Da; putative annotation: N/A; putative formula: C11H22N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ126_neg_1:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339295 SCANS=17756 57.033401 257.0 59.012798 443.0 71.012802 164.0 72.991997 280.0 73.028503 211.0 79.956398 129.0 80.915497 115.0 83.049103 133.0 85.028397 215.0 87.007698 361.0 96.959099 168.0 97.065002 95.0 99.007599 132.0 101.023102 109.0 109.064499 134.0 111.0438 174.0 112.984596 137.0 115.039101 108.0 116.928001 188.0 123.0439 117.0 123.080704 122.0 125.060097 135.0 127.075401 106.0 137.059692 152.0 139.038803 114.0 139.075607 110.0 143.263504 105.0 153.054596 137.0 175.111694 132.0 218.257095 999.0 273.148285 108.0 287.644989 103.0 303.15451 218.0 479.223297 216.0 505.2034 120.0 523.22052 894.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339296 PEPMASS=292.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 99.0681 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339296 SCANS=17757 57.033001 12.0 59.012501 201.0 71.012199 38.0 72.987602 15.0 72.991699 365.0 73.028 28.0 75.007301 32.0 85.028 47.0 86.023102 11.0 87.007401 22.0 91.7976 17.0 91.802498 18.0 96.080597 53.0 101.023003 51.0 101.059402 18.0 103.002296 78.0 113.023102 122.0 116.070396 999.0 128.0103 10.0 128.033798 23.0 130.085999 55.0 138.090805 16.0 150.0914 12.0 158.081802 64.0 168.101807 26.0 172.096497 13.0 200.091705 12.0 212.092407 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339297 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339297 SCANS=17758 85.066299 12.0 97.066101 17.0 121.030296 15.0 123.082603 14.0 139.076202 17.0 151.076706 29.0 153.092606 26.0 160.053299 24.0 161.061096 20.0 163.076904 43.0 179.071899 21.0 181.087296 151.0 189.129807 14.0 195.0672 12.0 195.102005 30.0 201.129303 21.0 213.128799 31.0 215.108002 22.0 217.124405 16.0 229.123703 252.0 231.139603 38.0 233.118698 42.0 245.118607 27.0 245.155807 15.0 245.191193 20.0 247.134399 24.0 253.160095 26.0 257.118805 176.0 257.155396 14.0 259.134613 15.0 261.185913 33.0 269.155487 21.0 271.13501 37.0 271.170898 139.0 273.150299 14.0 275.129303 126.0 287.165588 186.0 289.145813 22.0 289.181488 83.0 290.115601 14.0 297.149689 41.0 300.137299 56.0 301.145203 15.0 315.160797 999.0 331.154388 21.0 333.138306 13.0 333.171295 275.0 359.150085 148.0 377.160004 916.0 377.197113 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339298 PEPMASS=289.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Azacytidine (delta mass: 45.9946 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_90NEG:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339298 SCANS=17759 53.775299 88.0 55.498798 92.0 56.687599 93.0 60.123501 81.0 63.293499 99.0 68.556 90.0 69.082497 78.0 73.948898 91.0 75.058601 94.0 85.160004 86.0 94.824203 93.0 104.3815 89.0 110.025101 362.0 111.0205 218.0 116.766098 104.0 200.057297 365.0 200.287598 106.0 243.064102 999.0 260.177612 95.0 288.621307 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339299 PEPMASS=390.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 212.0717 Da; putative annotation: N/A; putative formula: C9H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_G:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339299 SCANS=17760 59.012402 17.0 116.9272 47.0 119.015602 22.0 134.059906 263.0 135.063599 59.0 178.050201 999.0 179.053604 255.0 373.224792 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339300 PEPMASS=257.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 108.0207 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339300 SCANS=17761 50.406898 27.0 55.0186 284.0 58.786301 30.0 59.013599 595.0 62.024399 34.0 81.034401 82.0 85.150703 30.0 97.028999 74.0 111.008499 54.0 115.133499 31.0 123.008499 234.0 123.044899 127.0 125.024101 999.0 137.023895 34.0 149.0242 44.0 151.039505 117.0 167.032806 40.0 174.992096 134.0 175.033707 31.0 179.035095 169.0 197.045197 602.0 216.328506 91.0 238.950394 72.0 256.960693 72.0 257.042603 27.0 257.066193 811.0 257.097198 49.0 257.238403 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339301 PEPMASS=586.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 407.1664 Da; putative annotation: N/A; putative formula: C25H22N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339301 SCANS=17762 83.013496 11.0 85.0289 54.0 86.032204 12.0 87.008301 34.0 89.023804 999.0 89.030403 14.0 90.027199 133.0 95.013298 52.0 101.023903 495.0 101.031998 20.0 102.027199 63.0 113.023804 346.0 114.027298 69.0 119.034401 396.0 120.037903 60.0 125.024101 30.0 126.027298 11.0 131.0345 62.0 132.038498 15.0 143.034393 137.0 144.037796 39.0 149.045105 46.0 150.049103 14.0 161.045197 206.0 162.048599 45.0 162.364395 10.0 165.055405 22.0 171.589005 11.0 173.543503 270.0 179.029907 16.0 179.055801 923.0 180.059402 255.0 181.061203 27.0 181.086502 13.0 196.068802 11.0 203.178299 10.0 314.115509 14.0 329.141998 12.0 330.143707 43.0 359.149811 15.0 360.154999 58.0 441.257385 10.0 492.198792 19.0 539.342773 16.0 540.219116 25.0 540.348389 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339302 PEPMASS=486.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 325.1368 Da; putative annotation: N/A; putative formula: C10H11N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339302 SCANS=17763 58.196499 22.0 59.013599 122.0 62.304001 20.0 71.013702 173.0 73.029602 201.0 74.499001 22.0 83.013496 47.0 87.008499 50.0 89.0242 202.0 91.874199 23.0 92.063797 35.0 96.548798 30.0 96.555 27.0 97.029503 229.0 98.024597 52.0 101.024399 623.0 110.952202 20.0 113.024399 229.0 115.040001 104.0 116.035202 560.0 116.071701 244.0 117.019402 36.0 119.034798 87.0 123.609497 26.0 125.0243 52.0 135.030197 73.0 143.035004 208.0 150.035706 23.0 161.045502 999.0 179.056198 173.0 207.051102 124.0 252.8909 30.0 275.301208 28.0 282.643585 28.0 291.071808 47.0 333.068298 26.0 400.743896 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339303 PEPMASS=242.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 153.0388 Da; putative annotation: N/A; putative formula: C2H7N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339303 SCANS=17764 59.012299 538.0 60.015598 31.0 61.986801 107.0 70.028198 18.0 71.0121 44.0 74.023102 69.0 78.9524 20.0 78.957497 322.0 88.038696 61.0 89.022797 999.0 90.0261 25.0 96.967697 38.0 98.022903 27.0 110.022697 26.0 114.054199 374.0 115.001602 20.0 116.033699 100.0 124.005798 25.0 127.049103 27.0 128.0336 91.0 130.060303 25.0 130.085495 267.0 131.033005 39.0 131.043594 20.0 142.049301 23.0 145.012497 59.0 148.041595 34.0 152.993896 35.0 153.028397 76.0 160.0224 30.0 160.059692 250.0 168.041199 322.0 181.096298 23.0 181.961807 28.0 182.953705 23.0 183.013504 45.0 197.982803 61.0 199.106598 29.0 200.911102 24.0 224.020798 24.0 224.101807 27.0 225.086594 41.0 241.861099 29.0 241.982697 89.0 242.032806 41.0 242.076294 168.0 242.102203 109.0 242.1465 23.0 242.179596 24.0 242.218903 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339304 PEPMASS=324.763 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 57.691 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339304 SCANS=17765 51.496498 52.0 60.595001 48.0 62.487301 47.0 71.014198 91.0 74.962402 53.0 85.0299 119.0 87.009499 999.0 89.025002 82.0 92.928802 247.0 101.025101 227.0 113.0252 61.0 115.041 53.0 116.973198 109.0 125.874397 56.0 126.020599 52.0 128.973602 82.0 131.036194 92.0 144.031494 75.0 144.968704 521.0 145.015503 238.0 149.046906 65.0 173.475601 98.0 177.042297 287.0 179.057999 96.0 190.928497 79.0 206.149704 52.0 226.024399 47.0 234.918396 67.0 255.777802 46.0 267.07489 746.0 288.932098 60.0 325.033691 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339305 PEPMASS=271.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:12745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339305 SCANS=17766 48.258701 19.0 59.014 274.0 61.780102 20.0 71.014 139.0 73.0298 66.0 85.029503 64.0 86.672401 21.0 89.024498 190.0 97.030403 24.0 101.024696 88.0 113.024803 50.0 115.040001 46.0 119.035004 30.0 131.035797 26.0 149.0466 31.0 253.093796 72.0 270.988708 25.0 271.05191 24.0 271.10379 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339306 PEPMASS=805.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 654.1635 Da; putative annotation: N/A; putative formula: C31H42O5S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339306 SCANS=17767 57.033501 56.0 59.012501 321.0 61.824799 52.0 61.9869 147.0 71.012398 999.0 72.9916 310.0 73.028198 58.0 83.012604 122.0 85.028099 452.0 87.007301 185.0 89.023003 229.0 97.027901 83.0 99.007401 91.0 101.023201 126.0 107.008598 60.0 111.0075 150.0 112.015404 122.0 113.023102 489.0 125.022499 52.0 127.038399 56.0 129.018005 337.0 131.033798 227.0 143.395096 51.0 147.028793 226.0 149.044205 52.0 151.060104 215.0 154.995697 61.0 166.995407 207.0 169.011398 119.0 173.044907 391.0 191.055801 56.0 197.241104 62.0 205.072296 61.0 210.776794 53.0 211.021606 62.0 219.0504 69.0 229.034302 64.0 245.065903 74.0 253.033798 61.0 266.792908 59.0 301.054596 157.0 361.075012 157.0 403.084991 297.0 404.090912 75.0 445.103699 74.0 535.130127 145.0 737.237 415.0 738.235779 96.0 759.218628 903.0 760.222595 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339307 PEPMASS=314.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 121.0533 Da; putative annotation: N/A; putative formula: C7H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339307 SCANS=17768 57.033298 98.0 59.012501 502.0 59.552399 89.0 60.9245 104.0 61.259602 87.0 63.523102 116.0 71.012398 368.0 75.007301 262.0 81.3853 127.0 85.028198 657.0 87.0075 207.0 89.023003 121.0 94.196297 119.0 95.012703 155.0 96.958702 461.0 99.007401 222.0 113.023102 365.0 117.017899 150.0 123.031601 201.0 138.055206 999.0 190.7509 107.0 194.043793 167.0 206.036301 130.0 224.084106 120.0 239.827805 107.0 289.910095 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339308 PEPMASS=499.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 304.2436 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339308 SCANS=17769 57.0345 151.0 59.013802 233.0 68.359596 163.0 71.013603 469.0 71.882301 146.0 73.023598 146.0 75.008499 999.0 85.029297 675.0 87.008797 207.0 113.024399 461.0 116.385002 139.0 116.482803 138.0 116.928596 207.0 124.702698 134.0 178.279694 184.0 195.023407 146.0 226.0569 143.0 231.389008 157.0 303.233307 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339309 PEPMASS=343.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 161.0483 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:3132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339309 SCANS=17770 71.012299 18.0 72.007401 73.0 78.033302 17.0 80.049103 11.0 88.038696 11.0 91.053802 12.0 94.028297 31.0 96.044197 10.0 98.0233 15.0 108.0439 61.0 114.054802 26.0 116.070297 16.0 120.0438 28.0 122.023399 48.0 124.038902 90.0 128.033905 21.0 128.070404 15.0 129.017899 25.0 129.054306 15.0 130.085999 57.0 135.031403 12.0 137.046906 78.0 138.054703 297.0 140.070099 10.0 142.0858 11.0 143.117905 10.0 145.039307 36.0 147.0439 473.0 152.070297 13.0 158.047501 13.0 164.070602 999.0 168.065201 38.0 169.097198 18.0 177.066193 23.0 178.050003 11.0 195.076706 54.0 201.112198 16.0 206.097107 11.0 213.124298 29.0 224.108093 10.0 249.103394 31.0 256.134094 12.0 271.144989 17.0 281.1315 29.0 283.166992 33.0 299.165009 54.0 307.174103 21.0 343.129791 345.0 343.212585 12.0 343.249115 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339310 PEPMASS=641.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 462.3311 Da; putative annotation: N/A; putative formula: C24H50N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339310 SCANS=17771 50.465099 69.0 55.666599 68.0 58.4394 71.0 59.013401 999.0 68.995201 548.0 69.643097 65.0 71.0131 744.0 87.5504 81.0 89.0242 917.0 97.065697 89.0 99.5121 69.0 100.9608 115.0 101.0243 465.0 111.081596 366.0 112.985802 750.0 113.024597 351.0 119.034798 354.0 125.097198 715.0 151.602402 84.0 158.777298 77.0 161.046402 129.0 164.928207 102.0 174.956802 90.0 179.055206 552.0 187.098007 438.0 295.846313 89.0 323.011597 84.0 368.892609 80.0 435.152008 83.0 456.502686 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339311 PEPMASS=380.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 37.8005 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097058_n:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339311 SCANS=17772 59.012299 614.0 71.012299 695.0 72.015404 150.0 73.027901 467.0 74.031403 229.0 78.243698 138.0 78.957497 999.0 83.012299 173.0 89.022903 983.0 90.026497 295.0 92.9263 318.0 94.923599 429.0 96.958702 325.0 96.968102 672.0 97.028099 187.0 98.031197 140.0 101.023003 940.0 102.026299 258.0 108.900497 379.0 113.022903 304.0 119.033096 302.0 120.036201 144.0 154.914795 502.0 161.044296 728.0 162.048294 393.0 163.049698 342.0 170.901398 480.0 179.055298 525.0 180.058105 208.0 181.060104 237.0 212.874298 263.0 221.066498 414.0 222.070206 572.0 222.904495 776.0 223.071304 229.0 228.850693 554.0 230.848602 334.0 238.882996 536.0 256.899994 429.0 268.907806 154.0 296.855713 818.0 306.880188 221.0 312.829315 666.0 342.111694 309.0 343.11969 250.0 344.783997 177.0 362.833191 182.0 380.088287 426.0 380.819 238.0 381.090393 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339312 PEPMASS=397.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339312 SCANS=17773 54.187901 25.0 71.728104 24.0 80.673599 29.0 92.905197 24.0 94.032402 23.0 109.738602 27.0 136.015701 174.0 151.0392 582.0 218.058899 50.0 219.159302 184.0 233.081802 205.0 247.082596 29.0 322.075409 80.0 335.092499 136.0 336.09491 228.0 337.099213 999.0 338.109009 240.0 351.123505 101.0 351.2164 50.0 352.126099 39.0 353.13089 497.0 382.147491 31.0 397.170013 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339313 PEPMASS=810.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 551.5306 Da; putative annotation: N/A; putative formula: C36H65N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087619:neg_btwt_paa_2_sphingo_ddms2:scan:14563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339313 SCANS=17774 78.959099 264.0 96.969597 46.0 152.995895 17.0 223.001694 10.0 241.0121 999.0 241.217407 39.0 242.220596 20.0 259.022614 514.0 269.248901 34.0 270.252197 28.0 542.309692 18.0 584.321472 18.0 630.488708 14.0 648.498718 24.0 810.553589 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339314 PEPMASS=854.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 675.6168 Da; putative annotation: N/A; putative formula: C43H81NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339314 SCANS=17775 61.3713 27.0 69.130302 27.0 71.012299 341.0 72.991699 31.0 73.7314 29.0 74.666397 29.0 85.027603 30.0 87.588097 33.0 89.022797 867.0 89.8545 54.0 92.355698 60.0 93.468399 32.0 101.017403 44.0 101.023003 571.0 113.023003 205.0 119.033401 465.0 131.033493 41.0 143.033096 89.0 149.043793 84.0 159.150101 32.0 161.044601 182.0 176.478394 30.0 179.055405 255.0 186.033295 36.0 365.34079 45.0 603.91217 37.0 646.613525 107.0 808.666321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339315 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 152.0477 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_040:scan:1837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339315 SCANS=17776 57.033199 527.0 59.012501 999.0 71.012703 358.0 71.049202 317.0 72.9916 788.0 73.028198 819.0 75.007004 404.0 79.955902 223.0 80.963699 463.0 83.0485 345.0 85.027603 570.0 87.007103 933.0 87.043404 471.0 95.012901 347.0 95.048401 284.0 97.027496 240.0 97.0644 379.0 99.043701 339.0 101.024101 360.0 107.048302 402.0 109.028099 257.0 109.065002 222.0 111.0075 251.0 111.043198 347.0 111.079102 427.0 113.022598 687.0 113.059502 266.0 115.038101 280.0 117.0177 479.0 121.063499 222.0 123.0438 229.0 123.079803 270.0 125.023499 201.0 125.059196 712.0 127.039101 217.0 131.033401 230.0 135.079697 371.0 137.058701 315.0 137.095703 228.0 139.038193 196.0 139.074905 438.0 149.095001 357.0 151.075302 293.0 151.110901 529.0 153.052597 240.0 165.089798 244.0 167.070999 213.0 169.050003 265.0 177.089096 515.0 195.100098 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339316 PEPMASS=178.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetylaniline (delta mass: 43.9879 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339316 SCANS=17777 71.014099 21.0 89.024902 12.0 92.0513 999.0 93.054703 39.0 106.067299 30.0 134.061493 968.0 135.064804 56.0 136.040405 400.0 137.044006 18.0 178.048996 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339317 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-8-ol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Nov_m3:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339317 SCANS=17778 59.008598 18.0 78.954803 80.0 79.953102 36.0 84.042198 35.0 87.005997 14.0 87.922501 25.0 88.037498 18.0 89.0215 41.0 96.968697 72.0 97.064796 19.0 98.060204 21.0 100.952599 27.0 103.919403 34.0 104.9272 32.0 109.028503 233.0 112.039497 19.0 115.019897 77.0 116.049698 19.0 116.9636 24.0 117.035599 25.0 120.044403 28.0 122.0243 15.0 125.096298 113.0 129.054901 41.0 131.037003 35.0 132.044907 33.0 132.916794 18.0 142.0504 50.0 144.044693 999.0 144.922104 16.0 144.958603 155.0 145.048203 95.0 146.023895 32.0 146.060303 15.0 147.031799 68.0 148.042892 53.0 158.944 18.0 159.031403 21.0 159.892807 19.0 160.039703 119.0 160.8918 19.0 164.034393 17.0 187.040405 47.0 187.095398 55.0 188.034607 118.0 188.060593 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339318 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_038:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339318 SCANS=17779 54.725201 175.0 57.033298 717.0 59.0126 999.0 69.033501 248.0 71.012604 317.0 71.048401 237.0 72.9916 738.0 73.028198 574.0 75.007599 231.0 80.9645 281.0 83.049004 249.0 85.028099 328.0 87.0075 419.0 87.043602 212.0 95.049301 223.0 97.028 337.0 97.064796 276.0 99.044296 295.0 101.023598 287.0 107.048798 278.0 109.064201 353.0 111.043198 300.0 113.0224 282.0 113.058403 252.0 115.038101 278.0 123.043602 269.0 123.079597 363.0 125.058601 519.0 127.038803 277.0 135.080597 178.0 137.059799 258.0 139.076401 331.0 149.095993 439.0 151.074799 427.0 151.110504 536.0 177.089996 459.0 195.100601 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339319 PEPMASS=925.629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 696.6175 Da; putative annotation: N/A; putative formula: C45H80N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2br_neg:scan:8328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339319 SCANS=17780 78.957901 999.0 83.667702 97.0 96.968803 279.0 114.386597 120.0 117.701897 97.0 172.329407 94.0 210.999496 263.0 240.061096 111.0 259.406586 124.0 325.357513 126.0 383.096008 103.0 644.172607 129.0 793.583313 256.0 835.593018 206.0 894.300293 109.0 924.919922 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339320 PEPMASS=651.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 490.3666 Da; putative annotation: N/A; putative formula: C31H54S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339320 SCANS=17781 68.8936 300.0 71.012299 762.0 73.028 315.0 85.027802 332.0 89.022499 464.0 96.0457 336.0 101.022797 999.0 109.702103 370.0 113.023598 361.0 125.095299 817.0 128.960907 337.0 161.044601 645.0 187.097397 425.0 225.112793 791.0 285.049103 366.0 431.951385 370.0 484.321991 376.0 505.389587 434.0 549.728882 448.0 573.361328 363.0 651.423828 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339321 PEPMASS=409.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 216.0789 Da; putative annotation: N/A; putative formula: C8H12N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339321 SCANS=17782 57.033199 155.0 57.825001 145.0 57.833801 114.0 59.012501 999.0 61.4823 118.0 65.180298 132.0 71.012497 324.0 72.9916 265.0 75.007301 176.0 79.955597 241.0 85.028 596.0 89.023102 272.0 89.220497 141.0 99.007401 359.0 100.030899 140.0 113.022903 614.0 134.035995 264.0 146.957596 137.0 149.001404 140.0 161.441299 151.0 189.091293 253.0 194.756393 138.0 199.732498 136.0 215.071396 151.0 218.057907 414.0 233.045303 355.0 233.081696 992.0 268.311493 137.0 409.154999 293.0 409.209015 537.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339322 PEPMASS=427.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 234.1108 Da; putative annotation: N/A; putative formula: C11H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339322 SCANS=17783 59.014099 555.0 71.013397 304.0 72.9916 463.0 75.009903 938.0 85.032898 333.0 85.038498 999.0 99.009102 359.0 101.024902 726.0 113.0243 576.0 151.016495 888.0 251.115097 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339323 PEPMASS=413.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339323 SCANS=17784 59.012402 72.0 71.012398 74.0 72.991699 15.0 73.028 19.0 75.007301 828.0 85.028099 21.0 87.007401 12.0 89.022903 73.0 91.800499 10.0 93.033096 11.0 101.023003 90.0 113.023102 42.0 117.018204 25.0 117.033096 24.0 119.033401 34.0 129.0177 13.0 132.020401 11.0 133.028 22.0 134.035995 236.0 135.044006 20.0 137.022903 27.0 149.059494 38.0 160.015396 249.0 161.023193 156.0 175.039001 568.0 176.0448 12.0 178.026398 10.0 179.034103 12.0 191.069794 17.0 193.049606 196.0 219.050095 18.0 235.059692 24.0 237.061005 999.0 413.106812 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339324 PEPMASS=859.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339324 SCANS=17785 61.582199 63.0 71.012398 479.0 72.991699 807.0 74.234596 65.0 75.007202 75.0 78.322098 60.0 81.297401 62.0 85.027702 163.0 87.007301 94.0 89.023003 676.0 99.007797 67.0 101.023201 549.0 102.083603 69.0 113.023399 372.0 119.033501 353.0 119.040802 68.0 121.027 104.0 121.535797 61.0 121.6409 84.0 123.0438 999.0 125.023102 92.0 135.043503 591.0 143.033096 93.0 149.231705 71.0 151.038696 178.0 161.022797 156.0 161.044907 174.0 179.034195 730.0 179.054993 249.0 193.049805 265.0 197.044495 976.0 211.060303 315.0 221.065506 344.0 229.995193 81.0 267.829407 67.0 268.858612 71.0 279.942505 71.0 300.401611 78.0 341.087585 125.0 362.457306 80.0 383.119507 114.0 408.933502 72.0 495.933411 69.0 503.144989 98.0 557.353699 77.0 599.11438 86.0 737.015381 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339325 PEPMASS=607.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 382.235 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339325 SCANS=17786 71.012398 168.0 72.991501 51.0 73.204803 43.0 75.007301 372.0 83.012497 86.0 83.048897 62.0 85.028 298.0 87.007401 216.0 87.043701 209.0 90.665802 49.0 95.7295 50.0 98.0233 61.0 101.023003 143.0 111.007599 308.0 111.044998 51.0 113.022903 123.0 114.054703 63.0 123.080299 48.0 125.095497 64.0 129.018097 439.0 132.268097 42.0 135.0811 66.0 139.039001 101.0 139.154404 52.0 142.278793 46.0 147.713806 46.0 162.490494 65.0 165.091202 46.0 175.238693 43.0 241.568298 45.0 333.207092 81.0 351.218597 482.0 381.228088 667.0 411.2388 74.0 561.322876 139.0 589.286499 419.0 607.297424 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339326 PEPMASS=569.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 228.0404 Da; putative annotation: N/A; putative formula: C6H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:87 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339326 SCANS=17787 59.012501 279.0 59.591202 67.0 63.841999 71.0 66.247902 72.0 71.012398 397.0 72.467796 80.0 73.028198 120.0 78.634499 55.0 78.957703 561.0 79.956001 247.0 83.012398 70.0 85.028099 315.0 87.0075 338.0 88.960503 63.0 89.023003 96.0 94.979599 540.0 95.012703 181.0 96.9589 137.0 96.968201 486.0 97.028603 148.0 99.007698 265.0 101.023003 312.0 113.023003 397.0 113.739502 75.0 114.956802 61.0 115.864998 72.0 117.018204 77.0 141.017899 999.0 158.747604 66.0 159.029404 157.0 161.044205 207.0 172.973801 65.0 177.038895 331.0 179.054901 183.0 321.08139 140.0 339.093994 125.0 341.108612 252.0 363.090515 100.0 429.416107 75.0 569.147888 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339327 PEPMASS=651.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 310.2141 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:4633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339327 SCANS=17788 55.408001 119.0 57.434898 117.0 59.012402 359.0 63.6493 127.0 71.012497 526.0 85.028198 265.0 89.023102 122.0 97.027702 142.0 101.0233 184.0 113.022697 213.0 114.638298 118.0 137.781601 123.0 168.356995 134.0 171.101303 142.0 209.116898 999.0 227.128906 355.0 327.216797 521.0 357.359589 142.0 361.359589 131.0 390.468201 126.0 431.186798 211.0 489.270599 236.0 512.802002 165.0 531.278687 168.0 551.232727 369.0 631.666626 145.0 651.32312 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339328 PEPMASS=575.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 284.2719 Da; putative annotation: N/A; putative formula: C18H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:7837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339328 SCANS=17789 57.033298 29.0 59.0126 101.0 69.033302 20.0 70.203003 10.0 80.105797 10.0 91.501404 12.0 96.777199 34.0 97.028297 128.0 97.548897 11.0 105.6026 11.0 134.036102 12.0 137.800995 11.0 145.028397 12.0 146.035599 12.0 161.023499 17.0 162.031006 295.0 163.038406 11.0 173.023102 14.0 174.030502 75.0 177.054901 127.0 177.999298 10.0 185.059296 29.0 186.0681 17.0 189.055099 67.0 214.062698 134.0 215.070404 17.0 229.086304 177.0 231.064606 12.0 242.111694 11.0 247.097107 216.0 247.120102 10.0 273.077301 52.0 283.264801 103.0 291.087494 999.0 443.872498 11.0 575.359924 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339329 PEPMASS=571.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 280.24 Da; putative annotation: N/A; putative formula: C18H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:6996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339329 SCANS=17790 59.012501 61.0 78.995399 36.0 88.181801 39.0 88.819099 41.0 96.777199 109.0 96.782799 72.0 97.028297 106.0 98.6735 35.0 99.969101 35.0 155.036499 38.0 162.030502 290.0 174.031693 64.0 174.487198 38.0 177.054199 98.0 189.054901 91.0 214.062607 117.0 226.085297 37.0 229.086105 165.0 234.843597 38.0 247.097 230.0 273.076294 61.0 279.231903 111.0 284.493408 39.0 291.087189 999.0 311.190186 46.0 332.203308 51.0 344.355103 41.0 355.677185 49.0 551.058899 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339330 PEPMASS=478.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 258.2203 Da; putative annotation: N/A; putative formula: C16H26N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:12:scan:3220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339330 SCANS=17791 54.395802 22.0 58.028702 33.0 59.012798 135.0 71.013 51.0 83.012901 119.0 89.023399 71.0 91.039497 45.0 99.007797 52.0 100.039497 999.0 101.023499 189.0 112.039497 558.0 119.034401 118.0 123.931801 23.0 124.039597 33.0 128.034607 109.0 128.044998 20.0 140.035095 53.0 142.050507 151.0 154.0504 161.0 202.071899 655.0 202.0923 47.0 243.803207 26.0 266.213013 24.0 278.214813 23.0 294.120087 414.0 368.24469 28.0 460.292908 34.0 464.845215 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339331 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 162.0548 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339331 SCANS=17792 51.591202 193.0 71.012199 339.0 73.027901 231.0 79.730598 268.0 89.022903 585.0 96.958298 487.0 101.023003 999.0 113.023003 371.0 143.034607 278.0 161.044693 718.0 179.055405 738.0 221.065399 437.0 250.626602 283.0 327.847595 265.0 383.121185 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339332 PEPMASS=535.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 386.1217 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:2676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339332 SCANS=17793 59.012501 874.0 59.852798 188.0 68.996902 240.0 69.537399 999.0 69.753304 182.0 71.012398 666.0 77.210297 209.0 80.180397 194.0 89.023102 950.0 95.049301 311.0 96.780197 435.0 99.007599 335.0 101.023003 600.0 102.3256 229.0 111.007401 326.0 121.028 844.0 127.038101 277.0 138.7061 221.0 149.044098 932.0 222.815308 206.0 228.748596 241.0 352.032715 297.0 503.140686 587.0 535.165405 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339333 PEPMASS=266.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 105.0424 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run360:scan:4086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339333 SCANS=17794 52.466599 30.0 54.9799 32.0 71.013397 144.0 71.066902 31.0 72.008499 48.0 73.028999 78.0 74.0243 104.0 74.220001 40.0 83.053802 47.0 85.029404 50.0 86.024399 319.0 87.551003 37.0 101.024498 87.0 104.0354 999.0 161.045502 525.0 236.077606 100.0 258.923401 40.0 266.089294 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339334 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 372.1575 Da; putative annotation: N/A; putative formula: C21H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339334 SCANS=17795 59.0131 873.0 71.013199 663.0 83.049698 94.0 85.028999 152.0 88.987602 202.0 89.023903 999.0 91.9132 198.0 101.024002 295.0 107.013 58.0 112.985199 63.0 113.0243 178.0 114.470596 54.0 119.034698 248.0 123.008598 52.0 125.0242 200.0 131.163895 61.0 132.123093 58.0 145.133408 60.0 149.045807 81.0 149.100998 58.0 150.031494 67.0 153.019501 68.0 161.045593 57.0 162.031998 105.0 162.281906 54.0 165.055496 326.0 167.5578 54.0 169.014008 610.0 170.017899 60.0 176.906296 51.0 177.055603 339.0 179.056 108.0 192.007294 58.0 195.066498 182.0 205.526093 54.0 210.685303 56.0 226.216095 55.0 227.069199 132.0 271.608398 66.0 280.733185 65.0 300.999115 68.0 340.365997 62.0 343.914795 57.0 349.105286 162.0 374.137085 77.0 389.160706 344.0 390.164795 84.0 433.485901 66.0 521.201477 179.0 522.206177 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339335 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339335 SCANS=17796 50.433899 104.0 50.971199 102.0 51.4375 106.0 51.571201 106.0 59.0131 412.0 62.224098 119.0 63.811199 114.0 69.553596 117.0 71.013199 417.0 72.135803 104.0 74.032204 102.0 78.068497 104.0 83.013603 124.0 87.741997 132.0 89.023903 738.0 89.221901 119.0 91.912498 154.0 91.915001 256.0 99.101501 123.0 101.0242 213.0 113.0243 483.0 117.715897 117.0 125.024101 223.0 135.045105 162.0 135.849197 134.0 137.024399 117.0 137.060806 151.0 165.055405 201.0 165.128296 446.0 168.927704 131.0 169.014099 646.0 183.138702 999.0 195.066498 152.0 227.128906 595.0 237.403397 149.0 359.921204 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339336 PEPMASS=348.814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 169.7583 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A3:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339336 SCANS=17797 57.033699 46.0 59.013199 155.0 66.103897 49.0 69.014801 46.0 71.013298 186.0 78.0299 49.0 78.472702 55.0 78.918404 60.0 83.393898 51.0 87.0084 135.0 89.0242 441.0 89.080299 72.0 95.892899 48.0 96.959999 68.0 100.750397 51.0 101.0242 172.0 102.270897 53.0 111.008598 178.0 113.024498 149.0 119.034599 99.0 125.0243 88.0 131.035294 128.0 140.986801 113.0 143.034805 90.0 149.045898 159.0 168.990906 72.0 169.011902 999.0 179.055801 373.0 183.587097 61.0 191.020905 83.0 235.046204 65.0 325.389099 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339337 PEPMASS=883.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 734.2508 Da; putative annotation: N/A; putative formula: C38H42N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339337 SCANS=17798 71.012604 739.0 78.134598 232.0 89.0233 503.0 101.023399 241.0 113.023399 999.0 126.9758 214.0 128.034195 589.0 131.033905 845.0 145.388794 232.0 147.611298 236.0 179.627594 216.0 191.056396 243.0 221.578705 323.0 263.077393 286.0 291.109894 310.0 309.11731 430.0 335.100006 250.0 423.149902 340.0 441.161011 464.0 555.193481 308.0 573.201294 260.0 593.170471 223.0 621.551025 220.0 672.147888 264.0 705.2453 351.0 806.434387 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339338 PEPMASS=303.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 124.0636 Da; putative annotation: N/A; putative formula: C6H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339338 SCANS=17799 59.012798 638.0 71.012703 574.0 71.023903 121.0 73.028297 189.0 74.023499 150.0 85.028503 239.0 87.007797 132.0 88.039398 440.0 89.023399 458.0 97.003197 273.0 97.028198 70.0 99.007599 158.0 101.023399 488.0 113.023399 192.0 115.002602 519.0 116.070602 90.0 121.039803 79.0 123.055496 268.0 128.034195 173.0 129.003296 70.0 132.029099 194.0 135.055405 193.0 141.018204 97.0 141.029495 153.0 143.045197 149.0 143.081497 116.0 144.065903 143.0 165.066498 219.0 169.097794 124.0 177.066299 113.0 182.045197 91.0 183.013901 223.0 183.048294 184.0 185.030502 82.0 187.108002 265.0 187.127106 124.0 188.091904 113.0 195.077194 87.0 197.092499 93.0 199.008896 98.0 213.087204 136.0 215.102905 600.0 225.087402 105.0 241.119598 69.0 243.097397 132.0 259.094086 261.0 285.127106 95.0 303.037201 108.0 303.077698 205.0 303.120209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339339 PEPMASS=287.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 136.0388 Da; putative annotation: N/A; putative formula: C5H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339339 SCANS=17800 61.9879 56.0 61.988098 55.0 65.013496 57.0 65.013802 138.0 65.014 226.0 65.014297 262.0 65.014503 186.0 65.014801 101.0 71.013496 42.0 72.992599 45.0 72.992897 62.0 72.993103 53.0 79.957001 43.0 79.957397 46.0 83.024002 82.0 83.0243 252.0 83.024696 446.0 83.025002 604.0 83.025398 495.0 83.025803 294.0 83.0261 107.0 92.024696 95.0 92.025101 158.0 92.025597 184.0 92.026001 131.0 92.026398 70.0 108.019402 45.0 108.019997 72.0 108.0205 76.0 108.021004 52.0 109.002998 81.0 109.003502 159.0 109.004097 237.0 109.004601 220.0 109.005203 137.0 109.005699 60.0 123.045197 41.0 135.029907 49.0 135.030594 83.0 135.031403 101.0 135.032104 75.0 135.032898 42.0 151.0233 102.0 151.0242 348.0 151.025101 675.0 151.026001 999.0 151.026794 925.0 151.027695 577.0 151.028595 256.0 151.029495 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339340 PEPMASS=250.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 161.0656 Da; putative annotation: N/A; putative formula: C2H7N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:6731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339340 SCANS=17801 58.005299 181.0 58.0056 252.0 58.005798 212.0 58.006001 126.0 59.012901 244.0 59.013199 474.0 59.013401 703.0 59.013599 652.0 59.013802 406.0 59.014 177.0 71.012901 296.0 71.013199 605.0 71.013496 932.0 71.013802 922.0 71.014099 592.0 71.014297 284.0 72.992302 178.0 72.992599 317.0 72.992897 429.0 72.993202 350.0 72.9935 208.0 89.023499 320.0 89.023903 653.0 89.0243 999.0 89.024696 970.0 89.025101 619.0 89.025497 292.0 94.028801 304.0 94.029297 584.0 94.029701 854.0 94.030098 773.0 94.030502 480.0 94.030998 210.0 96.044296 180.0 96.044701 431.0 96.045197 704.0 96.045601 784.0 96.046097 543.0 96.046501 290.0 109.029503 136.0 113.988998 114.0 138.056 120.0 168.064194 127.0 168.065201 267.0 168.066299 415.0 168.067307 409.0 168.068298 261.0 168.069397 123.0 186.077103 135.0 186.078293 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339341 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 192.1514 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D6:scan:937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339341 SCANS=17802 55.018501 116.0 59.0131 715.0 62.176601 107.0 67.612602 124.0 69.069397 129.0 71.013298 999.0 73.0289 479.0 76.9823 143.0 85.028999 572.0 89.0242 408.0 99.008797 152.0 101.024399 796.0 113.0243 547.0 119.0354 127.0 121.433296 134.0 131.7314 152.0 159.030106 178.0 161.0457 228.0 187.096893 165.0 287.996002 153.0 322.484894 158.0 348.801392 160.0 371.2052 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339342 PEPMASS=195.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 106.0627 Da; putative annotation: N/A; putative formula: C5H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339342 SCANS=17803 50.836601 18.0 57.034199 22.0 59.013599 531.0 69.034302 38.0 71.010101 45.0 71.013702 647.0 72.218803 24.0 72.992996 149.0 73.029404 127.0 75.0084 100.0 75.504997 23.0 78.959099 26.0 83.013397 64.0 85.029503 159.0 87.0084 45.0 87.0448 35.0 89.018799 27.0 89.0243 710.0 90.7239 23.0 91.039703 31.0 96.959702 31.0 96.969398 48.0 97.029297 112.0 99.008301 106.0 99.045097 29.0 101.0243 462.0 102.435501 23.0 103.039803 68.0 104.981796 32.0 113.023697 24.0 115.003304 66.0 115.039703 65.0 117.055603 62.0 119.034897 49.0 127.039803 46.0 129.018906 53.0 129.055298 73.0 130.991501 33.0 133.050201 69.0 145.050201 54.0 151.001297 65.0 163.060898 38.0 177.076797 79.0 178.731201 25.0 194.990997 120.0 195.006897 210.0 195.034302 44.0 195.050797 183.0 195.087296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339343 PEPMASS=1039.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 878.2656 Da; putative annotation: N/A; putative formula: C46H46N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339343 SCANS=17804 72.9916 29.0 73.028099 107.0 81.032997 22.0 83.012398 63.0 85.028099 186.0 87.007301 155.0 89.023003 999.0 91.797302 23.0 95.012497 64.0 97.028 67.0 99.007401 61.0 101.023003 878.0 111.007401 25.0 113.023003 723.0 115.038696 20.0 119.0336 514.0 125.023102 283.0 131.033707 120.0 139.039001 20.0 141.018005 34.0 143.033707 197.0 149.044296 47.0 159.029099 27.0 161.044403 286.0 167.034195 31.0 179.054993 587.0 185.044693 27.0 193.070602 56.0 203.054794 36.0 221.065903 649.0 222.070099 21.0 245.066101 37.0 249.061996 27.0 263.077087 63.0 281.088806 27.0 323.097992 33.0 337.115387 26.0 355.124298 105.0 365.109711 21.0 383.11911 371.0 425.13089 20.0 485.151306 22.0 499.167511 29.0 517.176208 101.0 545.172119 99.0 661.222107 38.0 679.230103 73.0 823.269287 27.0 841.278015 41.0 1003.337585 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339344 PEPMASS=436.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 177.9591 Da; putative annotation: N/A; putative formula: C5H8O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339344 SCANS=17805 78.961197 50.0 96.974098 79.0 138.989304 35.0 158.932205 56.0 223.008102 71.0 241.020401 405.0 259.03299 72.0 320.859894 32.0 320.987701 138.0 339.00061 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339345 PEPMASS=633.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 472.216 Da; putative annotation: N/A; putative formula: C22H37N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339345 SCANS=17806 54.8815 23.0 55.017601 63.0 55.0243 26.0 57.033401 33.0 59.0126 63.0 68.493301 65.0 69.033302 27.0 70.363899 43.0 71.012497 368.0 73.028099 256.0 79.017601 142.0 81.033401 56.0 82.004997 31.0 83.012497 165.0 85.028198 235.0 87.007301 21.0 95.012604 82.0 97.028198 208.0 97.8442 22.0 98.067497 21.0 99.0075 553.0 99.044403 25.0 101.0233 301.0 109.028397 44.0 113.0233 491.0 113.031197 20.0 114.031303 96.0 115.038902 92.0 116.927299 30.0 124.015999 23.0 125.023003 133.0 139.039307 40.0 143.034103 300.0 157.049698 197.0 161.044601 905.0 161.057999 37.0 163.094894 25.0 175.061005 59.0 276.676514 23.0 305.125 43.0 319.138702 156.0 439.181396 48.0 448.387909 22.0 453.198792 107.0 467.212494 50.0 495.209595 407.0 509.224091 305.0 555.229126 37.0 587.258179 146.0 633.260986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339346 PEPMASS=622.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 119.0593 Da; putative annotation: N/A; putative formula: C5H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_52_EMR_04_24_DK_Hilic_neg-EMR_04_24_DK:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339346 SCANS=17807 101.026001 80.0 118.0495 22.0 118.057404 48.0 143.037292 101.0 161.0448 447.0 179.046906 53.0 179.058105 159.0 281.074493 50.0 281.088287 133.0 341.108002 412.0 383.120697 136.0 425.131012 164.0 443.145294 251.0 503.160614 400.0 622.227112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339347 PEPMASS=456.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 288.1276 Da; putative annotation: N/A; putative formula: C17H21O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339347 SCANS=17808 57.979698 12.0 64.9524 13.0 68.996597 27.0 80.964401 13.0 87.0084 13.0 112.985603 30.0 120.045799 26.0 122.058899 93.0 128.105698 18.0 138.058807 85.0 142.087708 115.0 144.081406 19.0 150.055405 999.0 151.086807 20.0 154.052994 10.0 156.102295 123.0 166.050095 236.0 168.066498 924.0 178.084305 75.0 182.031693 43.0 188.078506 55.0 190.085999 11.0 192.068207 11.0 200.093506 34.0 206.080704 12.0 207.109207 61.0 208.060898 35.0 215.050095 24.0 222.060196 36.0 229.156097 37.0 244.078201 25.0 287.14151 27.0 294.023712 110.0 336.075409 44.0 366.045898 131.0 396.227203 64.0 412.276001 65.0 456.070709 103.0 456.204102 17.0 456.28949 69.0 456.326996 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339348 PEPMASS=871.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 560.2388 Da; putative annotation: N/A; putative formula: C26H41O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339348 SCANS=17809 109.0289 54.0 133.488495 14.0 135.042892 63.0 137.0271 101.0 145.026505 28.0 159.048798 26.0 161.056702 64.0 189.092407 125.0 202.063705 42.0 203.070801 635.0 204.075607 67.0 205.085999 318.0 217.090393 41.0 285.038208 13.0 309.111908 574.0 310.116089 282.0 310.680786 51.0 311.131012 999.0 312.132812 169.0 324.117188 32.0 448.261688 27.0 458.799988 35.0 459.097107 44.0 459.168701 688.0 460.171295 391.0 461.174591 38.0 462.176514 35.0 463.22049 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339349 PEPMASS=679.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 516.1695 Da; putative annotation: N/A; putative formula: C22H33N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339349 SCANS=17810 51.453499 37.0 59.013599 139.0 71.013702 143.0 73.029099 117.0 78.003098 38.0 84.766296 41.0 89.0243 408.0 92.060402 60.0 92.065201 49.0 97.029404 63.0 101.0243 505.0 103.040199 66.0 111.168404 39.0 119.034698 99.0 145.050598 152.0 161.0457 235.0 163.061203 999.0 205.071899 395.0 247.082794 165.0 265.092987 283.0 513.181702 139.0 515.271606 47.0 539.14801 42.0 555.194214 120.0 575.116211 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339350 PEPMASS=245.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ozagrel (delta mass: 18.0213 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:6229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339350 SCANS=17811 85.070198 131.0 139.112503 782.0 160.844406 420.0 183.097 384.0 201.116196 302.0 212.066101 69.0 227.091507 999.0 245.097 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339351 PEPMASS=593.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 430.1836 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A2:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339351 SCANS=17812 51.8325 76.0 55.7696 72.0 59.0131 486.0 73.0289 271.0 79.253502 78.0 89.024101 387.0 89.235199 95.0 95.713699 108.0 101.024101 918.0 103.040001 456.0 109.268799 93.0 119.035004 188.0 143.034607 158.0 145.0504 160.0 149.369598 90.0 161.098099 147.0 163.061295 999.0 165.055099 106.0 179.1082 118.0 205.072006 290.0 223.097397 124.0 250.363403 92.0 261.13501 108.0 267.124115 883.0 285.042694 131.0 315.612793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339352 PEPMASS=390.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 131.0922 Da; putative annotation: N/A; putative formula: C2H9N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339352 SCANS=17813 78.960503 50.0 79.960899 17.0 89.0252 16.0 96.6576 13.0 96.961304 484.0 101.026299 48.0 110.101303 18.0 115.079903 19.0 116.074097 14.0 117.015999 21.0 128.036896 111.0 130.088501 999.0 131.037506 36.0 131.044205 10.0 146.046707 21.0 161.047195 13.0 172.100098 29.0 187.043396 18.0 200.138901 16.0 202.109299 155.0 210.0979 19.0 214.106796 16.0 217.083801 13.0 226.113602 13.0 227.110001 13.0 228.1064 30.0 230.139099 20.0 232.082199 17.0 232.115402 53.0 238.088303 10.0 244.130493 10.0 256.088013 25.0 258.14859 23.0 261.061493 39.0 292.097687 15.0 292.14151 75.0 300.131195 25.0 330.167603 20.0 390.131714 17.0 390.153809 19.0 390.164886 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339353 PEPMASS=358.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly-Glu (delta mass: 26.0159 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339353 SCANS=17814 50.446201 11.0 53.1119 12.0 53.6777 12.0 54.296001 14.0 57.443699 10.0 65.2808 12.0 67.5345 12.0 67.600502 13.0 74.167702 12.0 76.987999 14.0 84.009102 20.0 99.521301 13.0 105.938499 15.0 128.035294 999.0 141.067093 20.0 146.045898 144.0 167.046204 93.0 173.534698 15.0 185.056702 440.0 229.083496 63.0 270.110413 55.0 296.090393 19.0 314.099609 314.0 358.125885 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339354 PEPMASS=604.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-diphosphate (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3samples_sampl2_NEG:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339354 SCANS=17815 197.873306 34.0 197.875397 40.0 197.877502 34.0 210.996597 34.0 210.998993 58.0 211.001297 67.0 211.003601 53.0 211.005905 28.0 272.951996 31.0 272.955414 42.0 272.958801 39.0 320.966797 28.0 320.9711 63.0 320.975494 92.0 320.979797 92.0 320.984192 64.0 320.988495 27.0 344.025696 138.0 344.030487 399.0 344.035309 682.0 344.040192 797.0 344.045013 655.0 344.049805 366.0 344.054596 117.0 362.034485 47.0 362.039703 161.0 362.044891 297.0 362.05011 366.0 362.055298 316.0 362.060486 186.0 362.065704 63.0 423.988007 131.0 423.994598 350.0 424.00119 565.0 424.007812 630.0 424.014404 494.0 424.020996 260.0 424.027588 76.0 441.990997 40.0 441.997986 243.0 442.005005 601.0 442.012085 929.0 442.019104 999.0 442.026093 757.0 442.033112 383.0 442.040192 104.0 506.079498 33.0 506.088104 51.0 506.09671 53.0 506.105286 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339355 PEPMASS=380.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.1104 Da; putative annotation: N/A; putative formula: C12H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339355 SCANS=17816 71.012199 90.0 72.991302 31.0 75.007202 52.0 85.027802 349.0 86.023201 15.0 87.007103 36.0 89.022903 27.0 95.012199 114.0 99.007401 108.0 103.002197 46.0 112.038803 40.0 113.022903 535.0 113.059303 29.0 115.002098 28.0 117.0177 50.0 129.0177 18.0 139.138 14.0 146.369598 15.0 151.947998 15.0 156.102097 21.0 160.111893 645.0 175.023804 72.0 179.070496 18.0 180.102097 16.0 200.091797 66.0 201.925995 15.0 204.102097 999.0 248.105103 116.0 250.108398 54.0 300.160706 33.0 318.171814 70.0 362.161407 69.0 380.172913 87.0 380.215912 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339356 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 235.1571 Da; putative annotation: N/A; putative formula: C14H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E5:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339356 SCANS=17817 50.440399 384.0 54.132702 374.0 59.013199 629.0 71.013199 689.0 85.028503 463.0 89.024399 567.0 93.937599 438.0 101.024696 575.0 116.712601 464.0 161.045502 555.0 236.667297 503.0 371.207703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339357 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 185.0725 Da; putative annotation: N/A; putative formula: C7H12N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339357 SCANS=17818 85.029503 85.0 87.008698 27.0 89.024399 764.0 95.013802 50.0 101.024399 324.0 109.029503 44.0 113.024498 290.0 119.035004 372.0 121.029503 26.0 123.045197 31.0 131.035095 48.0 136.016602 342.0 137.024597 37.0 143.035004 116.0 149.045593 62.0 150.032394 38.0 151.0401 894.0 160.053101 37.0 161.024506 37.0 161.045593 190.0 161.061005 58.0 162.068695 26.0 164.047897 49.0 165.055695 27.0 172.052994 54.0 173.060898 25.0 173.497192 54.0 174.068695 47.0 176.084503 26.0 177.055893 45.0 179.056198 966.0 179.070801 41.0 187.076508 30.0 189.055801 50.0 190.063507 37.0 202.078796 242.0 202.095901 62.0 202.100693 36.0 281.082001 154.0 296.105499 265.0 309.076996 25.0 310.080597 31.0 311.083191 27.0 311.128906 161.0 314.116211 76.0 329.139587 357.0 341.139313 154.0 359.150085 999.0 521.203125 423.0 521.258728 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339358 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 321.1314 Da; putative annotation: N/A; putative formula: C17H24NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339358 SCANS=17819 58.135601 19.0 58.4319 10.0 61.112701 11.0 68.665298 13.0 72.741898 11.0 73.029701 35.0 76.228401 11.0 78.959396 15.0 87.008797 18.0 108.927002 12.0 128.968094 13.0 152.497498 11.0 177.218796 11.0 202.068604 11.0 202.078796 999.0 203.082397 126.0 277.110413 13.0 301.142609 11.0 393.281586 11.0 393.315796 14.0 403.177887 11.0 403.21109 17.0 415.17691 17.0 417.261597 12.0 447.165985 25.0 447.202301 32.0 461.25531 17.0 479.193787 22.0 479.229309 43.0 479.266998 17.0 487.197113 19.0 491.192596 27.0 523.179321 114.0 523.218201 251.0 523.25592 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339359 PEPMASS=423.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 274.1784 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:17584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339359 SCANS=17820 57.033199 49.0 59.012501 356.0 61.9869 186.0 69.271797 43.0 71.012398 496.0 72.991501 48.0 73.028 271.0 83.012497 92.0 85.028 269.0 89.023102 168.0 92.178101 115.0 94.8983 44.0 99.007401 95.0 101.023102 568.0 111.133904 40.0 112.984001 86.0 113.0233 161.0 122.135803 42.0 129.342102 41.0 159.029099 46.0 161.044403 85.0 174.9552 92.0 177.018402 270.0 180.970398 47.0 190.986206 115.0 194.881805 39.0 208.280396 41.0 218.982101 430.0 223.4039 56.0 291.18161 566.0 292.184387 140.0 358.816101 48.0 408.522308 48.0 423.131012 65.0 423.223389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339360 PEPMASS=397.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 235.9585 Da; putative annotation: N/A; putative formula: C9O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201908_SW_4566_neg:scan:3406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339360 SCANS=17821 56.7281 40.0 59.013401 362.0 65.792397 39.0 65.801598 39.0 66.617798 42.0 66.794899 44.0 71.013496 225.0 73.029198 90.0 75.008698 62.0 76.951897 37.0 79.957199 57.0 80.145699 39.0 80.379601 40.0 80.964996 108.0 85.029297 97.0 87.008598 893.0 96.331703 45.0 96.960098 456.0 97.029503 91.0 101.024399 999.0 113.024399 140.0 115.040298 68.0 120.903801 41.0 125.024399 144.0 128.233795 42.0 131.034805 57.0 135.237595 42.0 143.035004 896.0 153.147598 44.0 161.0457 128.0 174.6595 45.0 197.022705 43.0 250.325699 41.0 291.162598 43.0 317.10321 47.0 353.162109 57.0 359.030609 105.0 361.02771 140.0 396.639801 864.0 397.004486 220.0 397.110809 93.0 397.136902 699.0 397.187286 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339361 PEPMASS=420.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 222.034 Da; putative annotation: N/A; putative formula: C5H11N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339361 SCANS=17822 71.014 103.0 81.022499 47.0 81.035103 39.0 82.030296 402.0 83.033798 87.0 85.0299 124.0 89.024803 37.0 92.051201 98.0 94.030602 213.0 95.034302 37.0 101.0252 185.0 108.010399 103.0 108.046799 665.0 109.050003 258.0 110.026001 236.0 111.029404 53.0 112.041702 164.0 113.044998 44.0 122.024902 51.0 123.033798 211.0 124.041702 40.0 125.044296 97.0 126.0205 324.0 127.023804 95.0 136.040497 701.0 137.044006 450.0 164.032104 242.0 165.034805 98.0 174.015594 131.0 175.019302 42.0 176.031403 136.0 177.034195 44.0 178.010605 116.0 179.013306 37.0 190.010696 41.0 191.014603 48.0 198.039307 102.0 199.043198 91.0 212.1651 45.0 220.022095 890.0 221.025406 739.0 238.033493 98.0 239.036804 148.0 264.012604 289.0 265.015686 239.0 282.023499 91.0 283.026886 131.0 356.20871 41.0 374.218903 999.0 420.075592 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339362 PEPMASS=1573.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.909 Da; putative annotation: N/A; putative formula: C79H124O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:4700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339362 SCANS=17823 81.033302 14.0 83.012901 85.0 85.028397 27.0 87.007797 617.0 89.023697 93.0 94.028503 14.0 95.012802 17.0 96.044296 22.0 97.028397 20.0 98.059898 24.0 100.039497 37.0 101.0233 106.0 108.044403 18.0 109.028603 27.0 110.0242 13.0 110.060097 13.0 112.039597 50.0 113.023499 127.0 114.054497 15.0 115.002602 16.0 119.034203 50.0 125.023003 20.0 126.055 82.0 131.034195 14.0 136.039398 14.0 138.055496 45.0 140.070801 18.0 142.050095 123.0 143.034195 54.0 150.055405 38.0 154.050095 210.0 161.044495 38.0 168.065704 42.0 170.044907 46.0 179.054993 35.0 180.066101 18.0 184.060806 27.0 202.071503 19.0 221.065903 17.0 246.096695 13.0 281.247711 22.0 283.263611 24.0 290.087585 999.0 291.090515 16.0 303.232788 21.0 305.030609 21.0 364.124115 19.0 592.56897 46.0 754.615417 18.0 916.65802 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339363 PEPMASS=335.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 174.0529 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339363 SCANS=17824 50.407299 130.0 51.894501 134.0 52.2915 145.0 58.580101 136.0 59.0131 215.0 71.013298 664.0 72.170303 156.0 85.029099 172.0 86.046097 179.0 89.393204 157.0 91.008301 176.0 93.811798 146.0 101.0242 604.0 101.951797 184.0 108.021698 809.0 113.024498 477.0 161.045502 999.0 194.178894 192.0 271.082001 181.0 323.303101 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339364 PEPMASS=1191.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1030.5356 Da; putative annotation: N/A; putative formula: C51H82O21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339364 SCANS=17825 83.012604 61.0 85.028397 214.0 87.007599 36.0 89.023399 354.0 95.012901 85.0 97.028503 46.0 99.007401 27.0 101.023399 459.0 101.028801 10.0 104.612 16.0 113.023399 694.0 113.036598 11.0 119.034302 47.0 124.015701 123.0 125.023499 119.0 131.033997 70.0 137.023193 12.0 142.026306 25.0 143.034103 104.0 149.044998 62.0 161.0448 999.0 179.054703 38.0 217.071198 16.0 259.082214 21.0 287.076996 21.0 303.145599 37.0 305.088593 14.0 323.098602 58.0 581.387024 25.0 593.38562 28.0 611.391724 12.0 721.366577 11.0 779.461121 95.0 791.458618 33.0 809.466309 16.0 923.499573 69.0 941.513 357.0 983.527588 38.0 1085.559814 50.0 1103.570068 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339365 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060073:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339365 SCANS=17826 51.518002 21.0 55.8815 18.0 58.291199 17.0 58.4137 19.0 58.421501 18.0 58.4245 42.0 58.4342 27.0 58.438599 26.0 58.439602 29.0 58.442402 23.0 58.4436 23.0 58.4468 39.0 58.449299 25.0 58.459599 31.0 58.463402 22.0 65.919502 18.0 74.421898 18.0 79.247704 18.0 83.876701 18.0 86.020699 20.0 103.356003 20.0 106.042603 30.0 119.050301 999.0 126.0522 19.0 127.288101 20.0 127.651001 20.0 130.495895 18.0 131.419006 19.0 131.454102 26.0 131.460907 25.0 131.473297 33.0 131.479599 28.0 131.483704 62.0 131.488998 44.0 131.494598 31.0 131.498001 40.0 131.503098 39.0 131.5103 44.0 131.515594 22.0 131.555496 22.0 131.563705 17.0 131.596298 19.0 135.056702 57.0 135.064499 46.0 136.076797 779.0 136.986496 18.0 151.040298 54.0 165.042694 21.0 169.193802 17.0 171.4487 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339366 PEPMASS=859.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 518.2556 Da; putative annotation: N/A; putative formula: C26H46O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339366 SCANS=17827 59.014 885.0 71.014198 533.0 72.865402 178.0 74.001801 166.0 89.025002 697.0 99.045799 487.0 101.025299 345.0 113.025597 260.0 119.035599 401.0 161.134201 321.0 205.123993 828.0 249.113998 999.0 286.908295 206.0 299.321899 170.0 367.266602 382.0 411.256592 272.0 429.178986 535.0 455.246094 441.0 499.237915 605.0 517.248779 240.0 679.304077 953.0 697.322998 184.0 779.057617 239.0 783.795776 175.0 859.35968 685.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339367 PEPMASS=460.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 231.1047 Da; putative annotation: N/A; putative formula: C14H14FNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:3025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339367 SCANS=17828 116.0513 453.0 117.055397 192.0 142.067398 154.0 160.846695 164.0 185.108597 418.0 186.115707 220.0 229.097794 999.0 230.089493 98.0 230.105194 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339368 PEPMASS=450.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 289.1606 Da; putative annotation: N/A; putative formula: C16H23N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339368 SCANS=17829 50.170101 57.0 54.184299 67.0 59.0131 247.0 63.177601 59.0 63.821201 64.0 71.013298 214.0 71.342003 73.0 71.529503 74.0 73.029099 93.0 79.332001 63.0 85.029099 181.0 87.033302 68.0 87.443001 71.0 89.024101 180.0 92.035004 76.0 95.013603 92.0 101.0243 323.0 107.260399 75.0 112.5737 79.0 113.024399 379.0 124.318298 71.0 128.959198 65.0 143.862503 76.0 145.735901 74.0 161.045593 317.0 165.128403 999.0 166.131805 386.0 195.874603 80.0 227.129303 104.0 227.812897 70.0 241.144302 161.0 243.562195 80.0 243.836395 67.0 250.803406 69.0 254.173203 106.0 265.144592 260.0 277.129395 147.0 296.158203 85.0 351.688995 71.0 436.876495 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339369 PEPMASS=477.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 312.1072 Da; putative annotation: N/A; putative formula: C14H23N2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339369 SCANS=17830 54.105499 31.0 55.850899 34.0 59.0135 77.0 59.933399 33.0 71.013901 47.0 72.992996 71.0 75.008904 999.0 81.114998 35.0 91.995499 50.0 99.092598 36.0 99.771896 43.0 160.051697 39.0 165.040894 691.0 222.585999 40.0 344.787506 42.0 344.951508 40.0 367.293396 50.0 463.199585 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339370 PEPMASS=477.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 284.0132 Da; putative annotation: N/A; putative formula: C8H15O5P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339370 SCANS=17831 59.013599 567.0 59.729 411.0 64.042 390.0 64.841599 399.0 71.013901 836.0 72.993202 999.0 75.008797 525.0 78.566803 420.0 85.0299 623.0 113.5923 437.0 118.178802 475.0 122.895203 685.0 131.740402 410.0 148.910706 697.0 183.602097 424.0 193.035294 526.0 212.177505 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339371 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339371 SCANS=17832 57.0336 632.0 59.012798 999.0 71.012802 257.0 71.0494 196.0 72.991898 536.0 73.028297 473.0 75.007896 181.0 83.049004 244.0 85.028397 236.0 87.007599 653.0 87.043999 298.0 95.049599 198.0 97.028801 198.0 97.065399 208.0 99.044098 295.0 101.0233 159.0 109.064697 248.0 111.043999 274.0 111.080803 222.0 113.022903 284.0 113.059601 227.0 115.038399 267.0 116.927299 254.0 123.044296 161.0 123.081497 212.0 125.059799 227.0 126.903397 548.0 127.038597 196.0 137.060501 197.0 137.096405 180.0 139.075897 179.0 149.095001 170.0 151.075806 170.0 151.113007 154.0 153.055405 172.0 161.097305 196.0 165.088593 201.0 177.090103 203.0 177.125702 176.0 178.287704 225.0 179.104904 171.0 189.087601 182.0 193.086807 174.0 203.144394 280.0 205.122299 154.0 207.137604 169.0 229.157806 218.0 247.172302 180.0 291.158203 221.0 309.160309 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339372 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 122.0739 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339372 SCANS=17833 54.559299 176.0 57.033798 209.0 59.012901 716.0 71.013199 334.0 72.992401 259.0 73.028702 498.0 75.008202 242.0 76.862297 146.0 79.956703 237.0 80.9161 252.0 80.964104 727.0 83.049202 155.0 85.028702 556.0 87.007797 307.0 87.044197 300.0 95.0494 179.0 97.028503 242.0 99.044197 416.0 100.775299 197.0 101.023598 240.0 101.059898 194.0 109.065804 247.0 111.0439 227.0 111.786697 144.0 113.022903 233.0 121.065399 225.0 123.044403 302.0 125.060303 406.0 127.039597 199.0 135.081207 200.0 137.060898 249.0 139.039398 280.0 141.055298 242.0 151.075897 245.0 153.055099 172.0 167.070404 187.0 181.086105 199.0 191.108093 301.0 191.789597 147.0 193.087799 169.0 209.082504 157.0 209.476593 158.0 215.050095 164.0 218.861801 896.0 239.092697 165.0 269.101715 200.0 314.980988 273.0 315.05661 492.0 315.100494 999.0 315.146606 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339373 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 216.0998 Da; putative annotation: N/A; putative formula: C10H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339373 SCANS=17834 68.907204 74.0 73.326302 78.0 81.509697 81.0 86.876297 76.0 113.059402 245.0 147.930603 76.0 179.034103 205.0 180.627502 84.0 191.033997 369.0 247.097 83.0 249.075897 189.0 301.143799 192.0 319.156097 184.0 335.150513 226.0 363.145599 999.0 407.135986 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339374 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 338.1215 Da; putative annotation: N/A; putative formula: C13H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep2:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339374 SCANS=17835 71.013397 150.0 73.028999 24.0 78.958504 11.0 83.013199 15.0 85.0289 58.0 87.008102 19.0 89.023804 188.0 95.0131 33.0 96.959297 14.0 97.028702 12.0 99.007797 10.0 101.023598 226.0 110.975098 11.0 113.023697 253.0 119.034203 107.0 125.023697 21.0 131.034302 20.0 143.034302 59.0 161.044907 79.0 179.055298 69.0 193.070801 168.0 221.065506 17.0 289.091187 46.0 323.096985 14.0 337.112793 11.0 355.123413 294.0 356.126801 24.0 471.169312 11.0 517.139771 37.0 517.174377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339375 PEPMASS=805.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 612.2295 Da; putative annotation: N/A; putative formula: C28H44N4O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339375 SCANS=17836 91.799599 22.0 109.028099 16.0 116.927101 25.0 133.028 64.0 134.035599 18.0 135.0439 255.0 135.054398 13.0 136.047394 14.0 137.022797 39.0 161.0112 10.0 161.023407 122.0 177.018295 12.0 178.025894 18.0 179.033997 361.0 179.050201 14.0 180.037201 17.0 193.049698 999.0 193.068207 16.0 194.052994 34.0 301.035309 14.0 339.051392 16.0 373.092896 44.0 737.126099 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339376 PEPMASS=633.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 440.1557 Da; putative annotation: N/A; putative formula: C19H20N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339376 SCANS=17837 61.9869 40.0 65.944702 13.0 75.142998 16.0 91.799698 33.0 93.884399 15.0 102.288902 17.0 109.028503 17.0 116.927299 54.0 120.789398 16.0 132.020096 17.0 133.028107 83.0 134.035904 32.0 135.0439 343.0 137.023102 30.0 147.054794 16.0 149.790405 16.0 161.023193 138.0 177.018204 21.0 178.025894 26.0 179.033997 417.0 179.685593 15.0 187.555405 15.0 193.049698 999.0 193.068604 16.0 194.053497 26.0 229.807907 17.0 261.112915 19.0 289.737213 16.0 408.449188 23.0 452.382812 16.0 462.033112 16.0 484.626801 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339377 PEPMASS=668.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 487.3152 Da; putative annotation: N/A; putative formula: C26H41N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:4698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339377 SCANS=17838 54.047401 234.0 54.298801 176.0 59.0126 896.0 66.7192 192.0 71.012497 352.0 73.028198 459.0 78.199203 180.0 85.028297 247.0 89.826797 183.0 93.062698 164.0 101.023102 251.0 104.918701 183.0 112.039101 309.0 130.050293 246.0 141.597794 201.0 143.717499 212.0 148.055801 212.0 163.059906 563.0 338.271393 211.0 353.163391 213.0 356.281403 356.0 386.290985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339378 PEPMASS=641.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 462.3349 Da; putative annotation: N/A; putative formula: C28H46O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339378 SCANS=17839 50.413101 86.0 59.013802 455.0 59.930401 84.0 71.013901 317.0 78.959099 119.0 83.978798 78.0 89.0243 494.0 101.024696 294.0 103.816299 88.0 119.0355 242.0 120.816902 82.0 124.860199 81.0 130.571198 96.0 152.996506 144.0 253.215698 105.0 399.327515 123.0 417.335907 268.0 420.376892 89.0 461.326385 239.0 477.753296 80.0 479.372498 103.0 641.3927 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339379 PEPMASS=686.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 183.054 Da; putative annotation: N/A; putative formula: C9H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339379 SCANS=17840 59.0145 20.0 59.020401 26.0 73.030296 44.0 89.020599 48.0 89.0299 48.0 101.024597 69.0 131.036301 39.0 161.043396 130.0 179.054993 538.0 221.066895 814.0 263.075012 125.0 281.087708 86.0 305.084412 30.0 323.092407 123.0 341.111206 63.0 383.11911 268.0 413.125397 104.0 455.146088 110.0 485.144501 339.0 515.159607 466.0 515.178589 117.0 545.172913 999.0 566.173279 163.0 596.160095 84.0 596.186584 815.0 596.206909 313.0 596.682373 251.0 624.26062 128.0 624.804077 43.0 626.148682 193.0 647.195129 44.0 656.221619 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339380 PEPMASS=306.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 113.084 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339380 SCANS=17841 59.012501 195.0 71.012398 37.0 72.991699 415.0 73.028 21.0 75.0075 31.0 78.957603 16.0 85.028099 70.0 87.007301 26.0 91.799202 16.0 97.028 16.0 101.023102 40.0 103.002296 82.0 110.096298 55.0 113.023102 122.0 115.075104 22.0 126.091202 18.0 130.086105 999.0 131.033798 10.0 152.106903 14.0 164.107605 21.0 172.096893 51.0 182.118103 18.0 214.108505 16.0 226.108002 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339381 PEPMASS=431.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 238.0637 Da; putative annotation: Dihydrodaidzein; putative formula: C15H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339381 SCANS=17842 55.018002 27.0 57.033699 130.0 59.013 370.0 61.987598 24.0 65.002502 22.0 67.018204 27.0 68.997299 31.0 71.013199 409.0 72.992401 146.0 75.008202 257.0 79.956802 334.0 80.9646 27.0 84.021103 20.0 85.0242 23.0 85.029099 522.0 85.034203 20.0 87.008301 135.0 89.023903 34.0 91.0186 601.0 92.021896 26.0 92.082703 33.0 93.034103 92.0 95.013496 104.0 96.045303 19.0 96.959801 474.0 99.0084 145.0 103.003502 59.0 107.050201 788.0 108.053497 61.0 113.024498 744.0 114.027603 24.0 115.0037 19.0 117.019402 29.0 119.050102 21.0 121.029503 139.0 133.029602 21.0 135.008896 182.0 148.016998 25.0 149.024399 999.0 150.028 72.0 153.019302 83.0 175.024902 191.0 187.007004 314.0 193.035904 35.0 255.066406 449.0 256.069214 100.0 430.126312 24.0 430.215698 79.0 431.100098 28.0 431.229004 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339382 PEPMASS=729.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 356.1573 Da; putative annotation: 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate; putative formula: C21H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339382 SCANS=17843 138.159302 287.0 161.063995 271.0 215.014999 152.0 313.143402 836.0 373.164215 999.0 373.200806 336.0 393.203705 495.0 477.200409 458.0 619.285706 484.0 619.317627 516.0 623.349304 103.0 729.332825 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339383 PEPMASS=227.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339383 SCANS=17844 57.033199 70.0 59.012299 88.0 68.709602 34.0 70.292503 40.0 72.991699 108.0 73.028099 84.0 77.747398 38.0 82.420998 33.0 85.028198 91.0 87.007401 61.0 95.048897 128.0 96.959 47.0 97.028198 136.0 97.064697 101.0 98.283302 36.0 109.028099 132.0 109.064697 44.0 119.5298 34.0 123.079597 57.0 125.059502 72.0 139.038406 119.0 147.080399 65.0 165.0905 116.0 166.406906 33.0 183.029404 68.0 183.100494 62.0 191.070694 79.0 197.081299 74.0 205.919907 40.0 209.0811 646.0 227.056793 53.0 227.091705 999.0 227.128601 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339384 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 196.0145 Da; putative annotation: N/A; putative formula: C6H13OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:11747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339384 SCANS=17845 43.239201 184.0 43.851101 187.0 59.014099 458.0 71.013901 270.0 71.189102 173.0 79.027901 210.0 79.182297 181.0 89.025002 776.0 101.024597 243.0 161.045303 229.0 179.056595 627.0 181.073898 999.0 221.067093 269.0 229.265793 171.0 343.123505 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339385 PEPMASS=297.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 72.0559 Da; putative annotation: N/A; putative formula: H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339385 SCANS=17846 57.036301 120.0 59.014702 688.0 61.9897 88.0 71.013199 31.0 71.050697 338.0 73.029503 72.0 85.029198 138.0 89.025597 53.0 101.026802 56.0 103.037201 180.0 103.052696 38.0 114.056198 159.0 117.055901 589.0 119.033203 81.0 127.042099 21.0 130.089294 85.0 131.071304 21.0 138.089401 99.0 147.065903 999.0 149.075607 23.0 163.063202 36.0 182.080994 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339386 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339386 SCANS=17847 55.813702 72.0 59.013199 266.0 71.013397 130.0 83.049896 232.0 89.0242 129.0 91.914398 201.0 95.286201 79.0 98.301697 74.0 100.681396 93.0 101.024399 320.0 109.029503 215.0 111.008499 82.0 119.034897 97.0 121.029404 525.0 124.0905 85.0 125.024498 457.0 135.045105 133.0 137.024506 185.0 142.544601 81.0 147.045303 148.0 148.620895 77.0 149.408707 71.0 161.024094 99.0 165.055695 999.0 166.998795 100.0 169.014099 992.0 176.048203 140.0 179.071793 399.0 179.770996 74.0 187.038803 94.0 189.055801 75.0 191.071304 137.0 203.071701 104.0 205.087006 820.0 206.0905 134.0 218.058899 165.0 300.999207 279.0 327.123505 984.0 328.127197 217.0 340.095001 347.0 341.098785 140.0 345.134186 488.0 346.137909 125.0 355.118896 778.0 356.122314 422.0 357.128296 71.0 387.144989 187.0 395.605408 73.0 417.154694 159.0 490.132812 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339387 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 267.1469 Da; putative annotation: N/A; putative formula: C14H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G6:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339387 SCANS=17848 50.584801 109.0 59.013199 214.0 61.088799 117.0 68.583603 98.0 69.0289 101.0 71.013199 407.0 73.0289 155.0 74.813103 111.0 85.029198 159.0 89.024101 412.0 92.733398 117.0 95.752296 121.0 100.603897 124.0 101.024803 236.0 113.024399 299.0 125.097397 192.0 143.035004 207.0 151.076202 186.0 152.083603 359.0 153.092194 999.0 155.876694 117.0 159.029297 174.0 161.045502 552.0 200.657394 131.0 205.124496 161.0 220.594604 134.0 223.133698 460.0 385.187286 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339388 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 162.1046 Da; putative annotation: N/A; putative formula: C11H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339388 SCANS=17849 57.033501 515.0 58.479801 84.0 59.010201 90.0 59.012901 941.0 59.960201 93.0 69.887001 82.0 71.012802 230.0 72.992104 229.0 73.028397 355.0 78.917702 112.0 83.048897 200.0 85.028397 256.0 87.007698 999.0 87.044197 173.0 89.023499 143.0 97.028198 145.0 97.064903 322.0 99.043999 265.0 109.064499 112.0 111.044098 228.0 111.080002 116.0 113.0233 158.0 113.0597 253.0 115.039001 182.0 125.059799 179.0 125.096001 87.0 127.038696 197.0 127.075798 145.0 129.054306 156.0 135.080505 106.0 137.059998 109.0 139.075607 219.0 143.070999 198.0 153.055206 115.0 153.090195 126.0 179.1073 708.0 183.892502 98.0 220.094696 412.0 223.097198 370.0 243.616699 83.0 355.214386 138.0 399.15921 262.0 399.208008 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339389 PEPMASS=258.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100642_neg:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339389 SCANS=17850 55.994301 10.0 64.304802 10.0 78.204803 20.0 78.209297 38.0 91.921898 14.0 101.950996 11.0 128.050293 45.0 131.037201 140.0 144.044998 307.0 146.048401 13.0 146.051407 12.0 146.060806 999.0 162.056503 22.0 172.039993 31.0 190.035995 13.0 190.050598 939.0 190.927704 14.0 212.033096 17.0 218.339203 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339390 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 98.0729 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339390 SCANS=17851 50.1255 16.0 57.033798 36.0 58.005402 23.0 59.013199 177.0 69.571701 16.0 69.995003 21.0 71.009804 28.0 71.013397 347.0 72.9925 81.0 73.029198 23.0 81.034302 68.0 82.281303 17.0 83.013603 81.0 85.029198 47.0 87.008499 772.0 93.878899 19.0 99.008499 59.0 108.021698 103.0 111.008499 27.0 111.081703 22.0 112.988197 22.0 113.0243 38.0 115.0037 802.0 117.019302 41.0 123.045197 207.0 123.081398 77.0 124.0168 24.0 125.024399 133.0 125.097603 24.0 127.003197 19.0 127.0756 20.0 129.245407 19.0 136.053101 21.0 137.061203 21.0 139.003601 38.0 139.077103 25.0 151.076294 180.0 165.091904 58.0 167.035095 205.0 167.070694 23.0 169.087296 29.0 175.024704 999.0 181.086807 41.0 193.051102 19.0 193.087006 72.0 211.097504 105.0 213.076797 36.0 273.078308 35.0 273.101105 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339391 PEPMASS=529.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 188.0847 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339391 SCANS=17852 57.0336 375.0 59.012798 948.0 69.0336 331.0 71.012703 666.0 72.992104 839.0 73.028503 999.0 75.007599 722.0 83.012299 244.0 83.049202 454.0 85.028397 692.0 87.007599 567.0 89.023102 310.0 97.028198 601.0 99.0438 676.0 101.023499 448.0 105.8666 220.0 107.049103 297.0 109.028397 350.0 109.064697 258.0 111.008102 229.0 111.044197 323.0 113.023102 583.0 115.039101 275.0 116.927696 405.0 121.064796 318.0 123.043999 306.0 125.023003 290.0 125.059799 228.0 125.8722 236.0 135.080902 276.0 137.060394 293.0 139.039093 464.0 141.054794 255.0 149.059601 327.0 151.0755 255.0 160.841293 543.0 162.838104 561.0 163.076202 224.0 165.054901 379.0 167.070099 351.0 177.055603 271.0 179.070999 329.0 181.086807 259.0 205.085999 234.0 225.801102 300.0 225.822601 260.0 233.0811 244.0 245.117798 243.0 483.19931 256.0 529.222717 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339392 PEPMASS=513.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 172.089 Da; putative annotation: N/A; putative formula: C12H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339392 SCANS=17853 57.033401 245.0 59.012798 613.0 71.012802 357.0 72.991997 689.0 73.028603 999.0 75.007797 431.0 83.012901 338.0 85.028397 385.0 87.007599 571.0 87.043999 269.0 93.033203 224.0 95.049301 235.0 97.028397 371.0 99.007698 212.0 99.044197 315.0 101.023201 496.0 107.049004 289.0 109.028702 264.0 109.065498 193.0 111.044197 454.0 113.0233 371.0 113.059898 210.0 115.038696 229.0 121.064903 266.0 123.044296 395.0 125.0233 407.0 127.039497 281.0 133.064606 181.0 135.044006 192.0 137.059601 447.0 139.038696 384.0 141.055206 232.0 149.060196 341.0 151.039597 243.0 151.075699 254.0 153.054993 265.0 161.059692 252.0 162.838806 192.0 165.054092 233.0 165.090805 202.0 167.070694 256.0 189.0914 200.0 191.070999 186.0 217.086304 217.0 225.919907 392.0 225.943893 217.0 257.117706 322.0 287.127899 202.0 435.161713 209.0 513.205811 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339393 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_11_T10_NEG:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339393 SCANS=17854 59.012901 259.0 59.013401 280.0 59.013802 204.0 63.080399 207.0 63.080898 182.0 70.241203 180.0 71.011803 196.0 71.012398 459.0 71.012901 816.0 71.013496 999.0 71.014099 730.0 71.014603 278.0 72.992104 198.0 72.992699 245.0 72.993301 211.0 80.328796 203.0 80.329498 180.0 82.643204 222.0 82.643898 247.0 82.6446 205.0 86.676102 183.0 86.676903 215.0 86.677597 193.0 89.0224 269.0 89.023201 640.0 89.024002 973.0 89.024803 905.0 89.025597 550.0 89.026398 201.0 97.816597 196.0 97.817497 235.0 97.818398 189.0 101.022797 218.0 101.023804 337.0 101.024803 356.0 101.025703 265.0 101.085503 180.0 101.086403 209.0 101.087402 185.0 113.624702 196.0 113.6259 221.0 119.046898 200.0 119.048203 394.0 119.0494 860.0 119.050598 899.0 119.051903 606.0 119.053101 257.0 297.169495 228.0 297.174408 250.0 297.179199 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339394 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:9890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339394 SCANS=17855 51.4692 133.0 53.4436 131.0 57.033901 209.0 63.732498 144.0 63.911999 168.0 65.311699 177.0 65.901802 171.0 69.944099 149.0 74.532402 170.0 75.6427 154.0 77.309402 146.0 79.366203 160.0 80.733597 218.0 82.892799 160.0 83.049797 551.0 91.9133 340.0 97.7808 164.0 102.337097 166.0 108.402298 155.0 109.029503 532.0 112.571098 215.0 119.617104 173.0 121.029297 903.0 135.045303 203.0 137.618805 190.0 143.378494 194.0 144.610596 174.0 156.750595 160.0 171.102905 420.0 177.055893 261.0 185.437897 161.0 201.113693 239.0 205.087204 840.0 237.113403 297.0 238.035995 186.0 242.354706 166.0 300.998505 464.0 327.12381 511.0 359.149597 999.0 359.207794 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339395 PEPMASS=660.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 497.2112 Da; putative annotation: N/A; putative formula: C23H36N3O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339395 SCANS=17856 55.017601 19.0 58.004601 24.0 58.0285 62.0 59.009602 21.0 59.012501 384.0 68.3629 18.0 69.033096 21.0 71.012497 152.0 72.991798 44.0 73.028099 64.0 80.049202 58.0 81.033302 29.0 83.012497 30.0 84.043999 38.0 85.028198 112.0 87.007301 38.0 89.023102 125.0 94.028503 25.0 98.0597 28.0 99.0439 28.0 101.023102 128.0 103.038803 127.0 108.044098 57.0 109.028397 71.0 112.039299 132.0 117.054497 71.0 119.033798 52.0 125.0233 20.0 126.055 197.0 127.038696 53.0 140.033997 23.0 142.050003 76.0 145.049698 72.0 147.065308 185.0 154.050095 467.0 163.060303 347.0 166.049896 24.0 168.065506 23.0 184.060593 186.0 186.076904 40.0 191.091904 78.0 202.070801 77.0 256.082611 42.0 265.129608 136.0 288.109497 38.0 330.119598 98.0 348.130096 999.0 429.196289 26.0 614.268311 94.0 660.276184 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339396 PEPMASS=533.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.1373 Da; putative annotation: N/A; putative formula: C16H25N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339396 SCANS=17857 71.013397 96.0 72.992302 75.0 74.024002 171.0 81.193398 53.0 82.995399 58.0 85.028801 65.0 89.023697 167.0 101.023697 165.0 113.023399 198.0 118.015198 62.0 118.050102 999.0 119.034103 113.0 131.033997 94.0 136.204697 51.0 142.710297 52.0 143.411194 51.0 152.028503 52.0 173.537994 985.0 173.555893 151.0 175.024307 107.0 188.949203 60.0 193.034103 484.0 355.087402 93.0 415.144989 94.0 488.174988 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339397 PEPMASS=771.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 386.0994 Da; putative annotation: N/A; putative formula: C15H31OPS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339397 SCANS=17858 95.011101 191.0 164.046097 88.0 195.060898 88.0 239.058304 48.0 250.060898 67.0 265.083801 56.0 267.064697 999.0 282.093597 298.0 283.066711 136.0 297.111298 209.0 341.098114 318.0 385.091187 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339398 PEPMASS=779.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 204.1406 Da; putative annotation: N/A; putative formula: C8H20N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3122:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339398 SCANS=17859 185.113495 217.0 203.133408 999.0 204.127197 43.0 319.950714 69.0 389.260895 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339399 PEPMASS=493.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.0406 Da; putative annotation: N/A; putative formula: C16H12O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339399 SCANS=17860 57.0336 180.0 59.012798 584.0 69.033699 169.0 71.012703 527.0 72.992401 418.0 73.028503 361.0 75.007698 393.0 77.136497 83.0 79.956497 100.0 83.012604 129.0 83.049103 140.0 85.028702 532.0 86.024101 95.0 86.789803 95.0 87.007698 226.0 87.044403 126.0 93.033501 107.0 95.049202 110.0 97.028198 405.0 99.007599 123.0 99.0438 202.0 100.056702 89.0 101.023102 176.0 103.002701 133.0 110.024399 105.0 112.984703 135.0 113.023399 302.0 115.039299 132.0 116.927696 169.0 123.044098 208.0 125.059097 130.0 127.039597 99.0 129.389404 111.0 135.080002 125.0 137.060196 137.0 145.223297 96.0 151.075607 89.0 155.070297 96.0 159.029297 218.0 163.074997 120.0 219.660202 492.0 219.685806 195.0 247.259796 82.0 269.093689 88.0 271.119904 152.0 335.116211 93.0 367.140411 193.0 385.150604 999.0 493.162201 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339400 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 134.0736 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339400 SCANS=17861 57.0336 326.0 59.012901 960.0 69.033501 188.0 71.012802 545.0 72.992104 773.0 73.028503 850.0 75.007797 999.0 81.033401 189.0 83.049202 175.0 85.028297 543.0 87.007599 429.0 89.023499 493.0 95.049004 255.0 97.028297 421.0 99.007301 256.0 99.044098 399.0 101.0233 323.0 107.048897 189.0 109.028397 263.0 109.065002 164.0 111.007599 245.0 111.0439 370.0 113.023499 250.0 113.059502 179.0 115.038902 279.0 123.044403 384.0 125.0233 277.0 125.059799 171.0 127.039001 224.0 129.054398 184.0 135.080902 195.0 137.059998 316.0 139.038498 267.0 139.074203 180.0 151.074707 210.0 153.055298 222.0 159.081299 176.0 162.838196 287.0 165.055206 209.0 169.050095 190.0 169.740494 161.0 177.054901 218.0 223.920898 173.0 225.7827 192.0 383.196411 168.0 399.167694 161.0 401.219299 473.0 439.161713 162.0 475.180786 807.0 475.254089 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339401 PEPMASS=775.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 612.3522 Da; putative annotation: N/A; putative formula: C33H48N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339401 SCANS=17862 55.018002 31.0 57.033699 27.0 58.0051 11.0 59.012901 999.0 71.012901 601.0 72.992302 13.0 73.028603 184.0 75.007896 13.0 83.013 75.0 85.028603 247.0 87.007896 39.0 89.023499 534.0 95.013 48.0 97.028702 38.0 99.007896 72.0 101.023598 741.0 103.0392 60.0 111.008003 62.0 113.023598 431.0 115.039398 25.0 119.034203 267.0 125.023697 45.0 127.0392 13.0 129.0186 60.0 131.034195 33.0 141.0186 30.0 143.034393 101.0 149.044998 14.0 159.029495 58.0 161.044998 170.0 163.060593 31.0 179.055801 34.0 205.070999 14.0 247.082504 29.0 303.498596 12.0 467.30191 127.0 611.344727 58.0 613.358582 16.0 629.355408 364.0 775.414185 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339402 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 44.1561 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_QC_Pool_L_197_NEG_21Mar17_Lola-WCSH7906:scan:4064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339402 SCANS=17863 138.9832 158.0 153.116394 115.0 167.107605 768.0 173.138596 999.0 183.274094 91.0 193.678894 112.0 195.078705 232.0 209.2202 955.0 211.076508 803.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339403 PEPMASS=603.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 428.2301 Da; putative annotation: N/A; putative formula: C26H37OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:7668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339403 SCANS=17864 57.034401 87.0 59.013599 196.0 61.0294 52.0 71.013603 272.0 72.992699 149.0 73.004997 32.0 75.008499 393.0 76.0121 35.0 85.029297 365.0 86.0326 61.0 87.008797 58.0 87.785698 38.0 89.024803 33.0 94.166298 34.0 95.013802 68.0 99.008698 73.0 101.0242 175.0 105.056 51.0 113.0243 447.0 114.027901 94.0 166.537796 37.0 175.025299 128.0 186.1315 41.0 316.658112 35.0 413.270996 49.0 427.219299 342.0 428.223511 999.0 470.233887 110.0 542.256226 128.0 546.251587 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339404 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANDELIC ACID (delta mass: 206.0944 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14025:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339404 SCANS=17865 93.033699 17.0 108.020897 17.0 121.0289 132.0 122.036598 46.0 134.037201 10.0 136.016098 912.0 137.024002 34.0 151.039703 999.0 160.052795 11.0 162.031693 17.0 163.039597 20.0 175.076004 14.0 177.055695 18.0 342.111206 47.0 357.135315 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339405 PEPMASS=821.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 318.121 Da; putative annotation: N/A; putative formula: C18H23OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339405 SCANS=17866 87.008102 131.0 99.0476 120.0 101.025497 125.0 113.027603 354.0 119.033897 102.0 125.0261 69.0 143.0298 164.0 161.047699 335.0 169.013199 63.0 179.052902 487.0 181.046906 27.0 185.004395 71.0 189.089905 78.0 206.029007 64.0 221.067703 528.0 242.940201 93.0 263.075989 144.0 273.460907 42.0 282.402893 47.0 305.087799 63.0 310.451599 124.0 323.094788 241.0 323.126892 83.0 341.110901 107.0 352.305603 108.0 356.031494 102.0 399.91629 68.0 416.882385 80.0 473.803192 31.0 484.662598 34.0 485.152405 597.0 503.15979 43.0 576.1875 50.0 583.085327 46.0 585.196411 164.0 647.207886 549.0 665.220825 344.0 666.223816 84.0 676.75708 33.0 747.263123 999.0 748.302429 54.0 751.716187 46.0 794.94812 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339406 PEPMASS=479.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 318.2407 Da; putative annotation: N/A; putative formula: C17H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:11934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339406 SCANS=17867 55.3666 184.0 55.845402 166.0 61.987801 304.0 64.594398 174.0 71.013397 775.0 73.029198 220.0 77.687202 193.0 81.897797 204.0 83.768402 177.0 85.029099 538.0 101.0242 999.0 113.024696 454.0 129.691803 189.0 131.908997 215.0 146.938797 337.0 161.045807 674.0 169.014496 632.0 215.609604 216.0 226.566605 216.0 275.020813 224.0 309.198395 237.0 421.47641 245.0 433.281006 298.0 474.944305 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339407 PEPMASS=399.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.0577 Da; putative annotation: N/A; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:4216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339407 SCANS=17868 40.9986 11.0 43.016102 11.0 43.414299 11.0 44.997101 108.0 45.329601 11.0 52.0966 11.0 55.018299 13.0 57.0327 25.0 59.008801 298.0 61.985199 38.0 71.013199 179.0 75.000801 13.0 83.0131 13.0 85.024002 310.0 87.007797 51.0 88.7481 25.0 89.0224 999.0 95.010002 25.0 99.008904 13.0 101.017303 111.0 112.681297 25.0 113.020203 860.0 114.510201 11.0 115.133698 11.0 115.722504 11.0 116.094803 11.0 116.531303 11.0 117.017303 13.0 117.610901 11.0 118.6772 25.0 119.028099 554.0 120.260902 11.0 125.015404 13.0 131.027405 73.0 141.011002 25.0 143.034195 51.0 149.037598 51.0 159.018494 25.0 161.045303 70.0 173.031494 13.0 179.050507 656.0 179.820496 13.0 181.055099 13.0 207.055405 13.0 225.0569 13.0 251.157394 13.0 316.979401 13.0 339.165985 13.0 363.224396 13.0 399.190704 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339408 PEPMASS=388.938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 45.8133 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339408 SCANS=17869 71.014099 513.0 72.017502 176.0 85.029999 93.0 89.025101 865.0 90.028603 179.0 90.602303 73.0 95.5877 80.0 101.025703 356.0 101.147202 82.0 102.028702 110.0 111.584503 73.0 113.025497 166.0 114.0289 164.0 119.036102 123.0 122.728996 81.0 122.982101 80.0 130.983994 403.0 143.035004 91.0 158.977798 454.0 160.812897 100.0 160.975403 126.0 165.7966 92.0 179.055099 155.0 180.057693 99.0 194.151901 94.0 243.781693 95.0 272.958313 102.0 274.958099 329.0 306.054901 86.0 307.794891 81.0 341.111908 123.0 342.111908 999.0 343.11499 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339409 PEPMASS=578.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 251.0837 Da; putative annotation: N/A; putative formula: C10H21NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339409 SCANS=17870 51.911598 57.0 58.516998 62.0 79.9561 86.0 83.049103 97.0 83.225098 70.0 96.958702 70.0 109.028099 105.0 121.0289 183.0 128.0345 108.0 147.044403 268.0 170.117798 999.0 179.071106 237.0 180.011902 233.0 196.134506 216.0 205.086197 614.0 259.027893 411.0 318.172607 104.0 327.123688 840.0 398.128601 197.0 407.078308 93.0 427.987305 78.0 498.252014 115.0 578.208923 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339410 PEPMASS=681.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381214-01_C21H30O12_beta-D-Glucopyranoside, 2-hydroxy-4-(2-propen-1-yl)phenyl 6-O-beta-D-glucopyranosyl- (delta mass: 208.061 Da; putative annotation: N/A; putative formula: C9H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8455:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339410 SCANS=17871 149.063599 999.0 173.018494 82.0 179.059006 212.0 263.063812 87.0 311.119293 129.0 323.100403 137.0 431.047485 52.0 471.658508 69.0 473.166199 504.0 633.144775 49.0 635.219482 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339411 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 180.0888 Da; putative annotation: N/A; putative formula: C9H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339411 SCANS=17872 59.012402 16.0 80.963997 20.0 92.659203 13.0 127.075897 13.0 128.302002 10.0 129.054993 77.0 130.087494 12.0 134.036606 103.0 149.048203 11.0 149.060303 216.0 163.038193 43.0 169.122604 14.0 178.026398 159.0 180.041504 15.0 181.120895 11.0 187.097504 12.0 192.042999 88.0 193.031097 16.0 193.051498 999.0 193.069305 19.0 199.134201 57.0 200.140106 17.0 201.113007 16.0 204.041595 12.0 207.065704 251.0 213.112503 16.0 225.113007 134.0 243.123001 38.0 284.108612 10.0 299.131012 40.0 311.128693 18.0 329.139008 46.0 337.207306 13.0 372.148285 13.0 373.185394 11.0 373.22641 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339412 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339412 SCANS=17873 59.0131 29.0 71.013298 40.0 72.992401 16.0 73.028801 12.0 75.008301 565.0 76.801399 11.0 85.029198 40.0 87.0084 82.0 89.024101 25.0 101.0242 36.0 101.995697 30.0 103.003601 999.0 108.021599 39.0 109.029602 55.0 113.024597 14.0 119.520203 10.0 131.035202 17.0 152.011398 87.0 153.019302 301.0 192.145706 11.0 197.658203 10.0 201.541 10.0 239.128403 15.0 283.045898 200.0 283.082214 272.0 283.113708 23.0 283.263397 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339413 PEPMASS=1083.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 904.504 Da; putative annotation: N/A; putative formula: C59H64N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339413 SCANS=17874 80.736 15.0 83.012802 34.0 85.028503 126.0 87.007797 25.0 89.023399 460.0 89.029701 22.0 95.012703 81.0 95.684402 13.0 96.827103 15.0 97.028603 34.0 97.277397 46.0 99.007401 15.0 99.607498 11.0 99.936203 14.0 101.023399 341.0 113.023399 420.0 119.034302 90.0 125.023903 50.0 131.034195 55.0 142.026596 37.0 143.034302 126.0 149.044907 55.0 153.354797 13.0 161.044998 271.0 179.055405 81.0 225.137207 16.0 323.099792 18.0 419.353485 15.0 515.372803 51.0 581.407776 33.0 713.451477 151.0 725.457581 62.0 743.458618 24.0 875.298828 22.0 875.50238 999.0 875.704712 23.0 1003.197571 14.0 1037.553711 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339414 PEPMASS=1017.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 856.4469 Da; putative annotation: N/A; putative formula: C42H52N18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339414 SCANS=17875 71.012901 724.0 82.830902 66.0 83.012901 73.0 84.015404 64.0 85.028503 273.0 89.023499 893.0 95.012901 169.0 97.028198 72.0 99.925003 84.0 101.023499 488.0 113.023399 999.0 116.927597 418.0 119.034203 144.0 120.396599 63.0 122.785004 71.0 125.023598 114.0 131.034103 102.0 142.025803 88.0 143.034302 179.0 161.044693 325.0 179.056 150.0 225.134003 133.0 402.112213 63.0 811.457092 141.0 855.437622 518.0 1017.497681 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339415 PEPMASS=192.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 43.0062 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_3:scan:5263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339415 SCANS=17876 57.033501 31.0 58.004902 24.0 59.003799 14.0 59.009201 12.0 59.012798 610.0 59.0163 18.0 59.02 11.0 69.033501 25.0 71.008301 15.0 71.012802 356.0 72.979599 23.0 72.991997 999.0 73.002098 19.0 73.028397 307.0 75.007599 40.0 83.012497 43.0 85.028397 540.0 85.0336 11.0 87.0075 27.0 89.017303 17.0 89.0233 272.0 95.012802 86.0 95.049103 21.0 99.007698 54.0 101.002998 12.0 101.0233 486.0 101.030899 23.0 103.002502 338.0 103.039001 23.0 106.027397 41.0 111.007599 17.0 112.999901 19.0 113.0233 989.0 113.042503 21.0 117.018501 12.0 121.050598 30.0 129.018402 72.0 131.033997 315.0 133.013504 72.0 135.0298 23.0 149.019608 20.0 149.033203 382.0 149.045898 88.0 157.013107 100.0 163.024002 41.0 164.057098 85.0 174.041306 12.0 175.024399 53.0 175.060104 199.0 192.051697 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339416 PEPMASS=455.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 276.1581 Da; putative annotation: N/A; putative formula: C14H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-SA3-CC:scan:6589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339416 SCANS=17877 59.012199 380.0 62.144901 123.0 71.012299 660.0 78.795998 118.0 85.028297 178.0 89.022797 494.0 92.107201 512.0 96.958801 175.0 101.022903 523.0 106.477898 113.0 109.536003 112.0 131.033798 265.0 134.5289 157.0 161.044296 237.0 271.663605 119.0 277.165802 903.0 285.797791 122.0 409.207306 999.0 455.158813 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339417 PEPMASS=373.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 15.8893 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079542:OMICS_IM102_AH1_2d_Lipid_6_046_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339417 SCANS=17878 89.131203 108.0 90.115898 32.0 91.133904 34.0 149.195999 242.0 150.104797 86.0 150.949493 59.0 222.969193 49.0 225.482803 71.0 283.144104 29.0 284.337494 37.0 313.4711 22.0 328.910004 20.0 331.369812 98.0 341.138885 55.0 356.141998 70.0 357.167786 999.0 358.291687 33.0 372.338715 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339418 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339418 SCANS=17879 51.544701 183.0 55.7967 150.0 56.793201 162.0 57.0336 208.0 59.012901 301.0 59.263599 140.0 71.012703 169.0 73.028503 178.0 73.488197 156.0 75.006599 178.0 83.0494 252.0 85.028603 319.0 93.033997 161.0 95.0495 207.0 97.028503 257.0 99.044403 301.0 103.233597 167.0 109.064697 213.0 111.043999 319.0 121.065102 211.0 121.701202 163.0 123.044098 270.0 123.081001 251.0 125.024002 277.0 125.060303 367.0 133.065094 177.0 137.0233 241.0 139.039795 205.0 139.075699 377.0 151.075699 999.0 169.050003 190.0 169.087296 180.0 172.339401 177.0 181.680298 181.0 195.066193 324.0 212.998703 221.0 213.019501 174.0 213.074997 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339419 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 252.1362 Da; putative annotation: N/A; putative formula: C14H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339419 SCANS=17880 57.033501 289.0 59.012798 700.0 61.9874 182.0 68.037399 142.0 68.994598 190.0 69.0336 135.0 71.013 474.0 72.992104 214.0 73.028702 370.0 75.007896 216.0 78.958199 240.0 83.049004 291.0 85.028702 589.0 87.007797 455.0 87.044098 231.0 89.023697 192.0 96.959 181.0 97.028503 331.0 97.065002 228.0 99.007698 918.0 99.044403 253.0 101.023499 311.0 111.044601 274.0 111.080101 147.0 112.984703 352.0 113.023499 422.0 113.808601 122.0 115.039497 164.0 121.065102 205.0 123.044296 246.0 123.080704 191.0 124.999802 345.0 125.059898 264.0 131.0345 137.0 135.044098 175.0 137.059402 119.0 141.018402 593.0 149.060699 144.0 153.031601 385.0 159.029007 300.0 162.921906 117.0 163.076706 139.0 165.056198 126.0 218.198807 637.0 256.0354 117.0 303.301392 204.0 363.183289 217.0 383.206909 999.0 384.211914 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339420 PEPMASS=329.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 120.1153 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A1:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339420 SCANS=17881 51.846901 58.0 55.860298 53.0 56.733799 62.0 57.033798 57.0 57.379902 60.0 59.013302 423.0 61.7854 69.0 71.013397 101.0 78.804298 65.0 79.261398 59.0 80.985199 59.0 83.049698 89.0 85.029099 151.0 87.008598 92.0 89.024498 76.0 89.277901 59.0 97.029503 199.0 115.039902 156.0 123.045403 85.0 125.060898 88.0 148.355103 73.0 155.577499 64.0 158.962601 70.0 166.027496 109.0 167.035797 496.0 181.050903 137.0 209.045898 999.0 210.268295 80.0 239.057098 108.0 267.160797 102.0 269.067413 96.0 285.171997 124.0 311.151398 75.0 327.802002 74.0 329.161194 574.0 329.195801 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339421 PEPMASS=681.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 502.3309 Da; putative annotation: N/A; putative formula: C31H42N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097055_n:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339421 SCANS=17882 50.857899 336.0 56.8312 315.0 59.012299 962.0 62.862801 395.0 63.644798 385.0 65.758499 314.0 67.2929 473.0 71.012299 425.0 83.9804 407.0 84.213303 379.0 85.028 347.0 89.023003 999.0 101.0233 476.0 106.993202 357.0 113.023499 448.0 119.922096 362.0 125.095901 726.0 144.109604 392.0 157.085495 369.0 171.102005 525.0 179.054901 514.0 187.097 587.0 199.371002 363.0 209.078705 487.0 360.150299 429.0 455.417114 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339422 PEPMASS=409.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 42.0002 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339422 SCANS=17883 51.331402 128.0 59.0126 999.0 60.000301 137.0 71.012497 593.0 72.9916 258.0 75.007401 454.0 79.955902 275.0 80.911201 201.0 85.028297 928.0 87.0075 286.0 89.023499 194.0 90.541702 194.0 90.973099 156.0 95.012299 160.0 96.958702 284.0 97.027802 174.0 99.0075 374.0 100.184303 148.0 100.557297 162.0 113.023102 895.0 117.099098 166.0 119.883598 186.0 121.518204 158.0 129.018097 189.0 135.044205 567.0 163.039307 510.0 164.042801 383.0 174.261505 173.0 189.091507 562.0 233.082199 796.0 233.117203 394.0 252.336807 197.0 259.330688 188.0 329.103088 187.0 388.007599 188.0 391.233185 189.0 409.058014 201.0 409.138885 334.0 409.209686 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339423 PEPMASS=265.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 97.053 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339423 SCANS=17884 69.812302 181.0 94.028603 920.0 96.777702 55.0 96.959 89.0 99.0075 129.0 103.918701 39.0 110.0924 37.0 120.044098 169.0 122.023399 67.0 124.039001 64.0 136.039093 421.0 138.054703 999.0 141.970398 43.0 166.049896 110.0 168.065598 870.0 168.175201 36.0 221.010193 35.0 228.452896 37.0 235.108398 393.0 247.109894 39.0 251.144104 40.0 262.234497 38.0 265.035095 137.0 265.090515 50.0 265.1203 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339424 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 390.1315 Da; putative annotation: N/A; putative formula: C20H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F11:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339424 SCANS=17885 50.141102 173.0 51.251999 154.0 53.036098 155.0 59.0131 725.0 65.041603 190.0 71.013298 881.0 89.0242 773.0 101.0242 452.0 110.943802 217.0 113.024902 482.0 118.9245 220.0 119.034897 459.0 131.035294 223.0 149.061005 954.0 150.326004 203.0 153.055496 269.0 164.047897 347.0 165.056107 219.0 167.0354 758.0 179.072403 338.0 181.050995 407.0 182.023499 189.0 182.058594 469.0 183.029907 391.0 193.910904 219.0 197.045807 999.0 197.082306 473.0 227.093597 290.0 299.835388 232.0 307.187988 212.0 311.078613 328.0 321.043396 233.0 341.087799 484.0 364.503906 195.0 539.174316 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339425 PEPMASS=752.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicoumaroyl Spermidine (delta mass: 316.1166 Da; putative annotation: N/A; putative formula: C15H24O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339425 SCANS=17886 119.048401 47.0 127.076599 10.0 145.027802 14.0 161.024307 33.0 162.026306 30.0 171.067596 27.0 175.074799 50.0 179.040207 42.0 188.035294 32.0 189.060806 21.0 190.032104 11.0 193.0448 22.0 195.072006 45.0 205.052704 24.0 206.041794 37.0 206.057007 11.0 223.056702 23.0 233.040894 16.0 265.070496 40.0 290.190094 88.0 315.108612 80.0 316.166992 262.0 317.170807 41.0 413.134705 71.0 427.12561 27.0 436.225006 999.0 436.277496 19.0 437.215088 11.0 437.231293 108.0 440.152008 81.0 472.136414 39.0 472.153595 82.0 529.145813 12.0 577.179382 19.0 580.284912 19.0 589.152893 44.0 590.160095 25.0 590.265381 57.0 752.204529 11.0 752.220215 39.0 752.258484 50.0 752.29303 25.0 752.333191 103.0 752.357605 127.0 752.387329 43.0 752.457825 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339426 PEPMASS=629.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 450.1744 Da; putative annotation: N/A; putative formula: C22H31N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339426 SCANS=17887 50.180901 77.0 50.830002 78.0 59.012501 907.0 70.823303 103.0 70.826797 143.0 71.012497 999.0 73.028099 208.0 85.028198 187.0 89.023003 333.0 101.0233 511.0 113.023003 185.0 119.032898 99.0 121.064201 106.0 123.577103 81.0 161.043396 106.0 179.055405 476.0 191.333694 81.0 221.065201 105.0 273.096191 96.0 428.141113 92.0 521.187683 426.0 533.186523 547.0 551.198486 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339427 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 70.0557 Da; putative annotation: N/A; putative formula: C3H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339427 SCANS=17888 54.7901 25.0 56.942902 29.0 59.013699 67.0 67.1157 25.0 69.034203 33.0 83.050201 30.0 83.370598 24.0 84.0215 155.0 86.531097 24.0 94.043297 25.0 94.980301 25.0 97.065804 76.0 109.065804 54.0 111.081497 28.0 116.928497 47.0 124.084503 28.0 125.097397 33.0 151.076401 119.0 157.086899 249.0 158.090302 242.0 159.091904 92.0 160.555801 27.0 171.102707 247.0 173.469299 36.0 173.476898 49.0 177.128403 84.0 178.132202 46.0 183.103104 36.0 183.139099 194.0 195.139297 33.0 202.078796 220.0 211.134003 155.0 219.175507 50.0 220.177704 31.0 221.182007 60.0 239.165405 26.0 245.891006 28.0 263.1651 267.0 264.156311 32.0 264.168701 413.0 265.171295 999.0 275.229797 72.0 281.175812 112.0 282.179291 270.0 283.181793 718.0 293.212189 46.0 311.223114 45.0 317.212097 63.0 319.218689 638.0 337.229309 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339428 PEPMASS=460.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 282.0949 Da; putative annotation: N/A; putative formula: C8H6N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX01N:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339428 SCANS=17889 59.012299 15.0 61.986599 39.0 71.0121 15.0 89.023102 12.0 91.795097 11.0 92.049103 31.0 101.022903 10.0 116.048897 486.0 127.0494 13.0 128.033997 56.0 132.044006 39.0 134.059799 116.0 136.038803 105.0 160.038696 20.0 177.041595 68.0 178.049698 999.0 179.053207 17.0 340.10321 168.0 459.219086 63.0 460.135498 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339429 PEPMASS=585.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 203.0829 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339429 SCANS=17890 85.029503 59.0 87.008797 37.0 89.024399 641.0 95.013901 29.0 101.024399 251.0 107.175003 21.0 111.045303 25.0 112.985603 32.0 113.024498 234.0 119.035004 303.0 121.029404 26.0 123.045197 79.0 125.024597 30.0 131.035095 60.0 137.024597 33.0 138.028198 22.0 143.035004 121.0 144.266403 22.0 145.029602 23.0 149.045395 38.0 150.032501 70.0 151.003998 40.0 161.024399 27.0 161.045593 191.0 162.032303 201.0 165.055603 60.0 166.0271 137.0 166.063599 119.0 169.222305 22.0 173.274597 23.0 173.496704 121.0 173.505798 33.0 177.055801 117.0 179.056198 861.0 181.050797 193.0 181.087006 46.0 195.066498 60.0 202.078796 999.0 202.095901 196.0 202.100693 127.0 202.107407 78.0 336.706696 22.0 344.991486 21.0 357.118286 29.0 377.123688 39.0 417.302887 22.0 467.662689 26.0 495.368896 22.0 539.213379 228.0 585.180115 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339430 PEPMASS=999.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 806.409 Da; putative annotation: N/A; putative formula: C42H62O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339430 SCANS=17891 70.185303 20.0 70.594902 19.0 71.012901 105.0 72.992302 106.0 75.007698 73.0 85.028603 105.0 87.007698 37.0 89.023399 46.0 95.013298 21.0 99.007698 58.0 101.023697 34.0 103.002998 75.0 111.048599 36.0 111.052399 26.0 113.023903 307.0 115.002403 36.0 117.018501 22.0 129.018906 20.0 131.033997 41.0 148.239105 21.0 151.440598 18.0 157.013901 29.0 167.281693 19.0 175.024597 105.0 181.681793 22.0 193.0354 256.0 218.559296 22.0 222.9608 20.0 235.044998 24.0 270.535492 21.0 289.058197 27.0 303.367889 233.0 351.057709 636.0 351.082397 31.0 489.090607 22.0 599.360779 24.0 661.359924 60.0 718.125122 25.0 768.487122 23.0 775.394714 22.0 775.533813 22.0 819.381287 31.0 837.385498 248.0 894.869873 21.0 923.171021 21.0 991.854675 24.0 999.44342 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339431 PEPMASS=703.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 362.0776 Da; putative annotation: N/A; putative formula: C15H23O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_16.12:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339431 SCANS=17892 59.0098 20.0 71.014397 52.0 73.027603 57.0 89.021896 25.0 97.0299 61.0 101.023499 207.0 113.025398 71.0 119.035698 39.0 119.044502 29.0 125.022102 40.0 143.038605 162.0 155.093704 22.0 161.045105 585.0 179.053802 422.0 180.054092 36.0 181.062302 60.0 199.033295 50.0 221.066895 443.0 263.0755 72.0 263.082886 57.0 281.087189 289.0 323.097595 48.0 341.109985 489.0 341.136414 33.0 383.116486 715.0 384.115112 35.0 425.130707 313.0 503.139587 79.0 503.172913 211.0 503.194092 20.0 505.184692 99.0 545.130676 41.0 545.170105 999.0 546.181824 41.0 547.177124 83.0 547.196228 93.0 587.180481 96.0 611.377319 22.0 641.111328 90.0 665.204895 285.0 665.232422 491.0 667.197876 23.0 667.223389 69.0 667.256287 69.0 703.142883 23.0 703.178284 536.0 703.203125 561.0 703.258972 47.0 703.275818 70.0 703.42218 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339432 PEPMASS=561.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 249.9271 Da; putative annotation: N/A; putative formula: C3H6O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:9199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339432 SCANS=17893 58.003101 39.0 62.693001 34.0 63.2705 36.0 67.948196 36.0 71.789803 38.0 72.914703 40.0 74.702698 34.0 82.740601 35.0 83.050003 377.0 85.160301 39.0 87.044899 70.0 87.5625 41.0 87.934601 36.0 90.179199 42.0 90.3265 37.0 91.912003 46.0 91.914497 63.0 92.308899 42.0 93.034302 42.0 98.939003 44.0 100.933502 156.0 101.060799 52.0 108.732697 35.0 109.029602 67.0 109.083504 43.0 110.347504 39.0 113.9263 44.0 115.920799 614.0 121.029602 314.0 125.024399 69.0 128.949799 104.0 129.019302 123.0 130.944199 598.0 169.014206 119.0 205.086899 372.0 206.002808 41.0 206.090103 95.0 238.801605 41.0 284.032593 69.0 285.040009 170.0 285.612793 41.0 311.128815 999.0 312.132812 168.0 340.997894 118.0 368.992889 684.0 369.995789 126.0 387.004486 73.0 400.98291 126.0 466.914215 41.0 509.077606 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339433 PEPMASS=553.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 374.3023 Da; putative annotation: N/A; putative formula: C18H34N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:11622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339433 SCANS=17894 51.625702 81.0 54.252499 79.0 59.013199 740.0 61.987701 116.0 63.056099 95.0 64.193298 93.0 66.164597 84.0 68.983803 84.0 71.013298 955.0 71.530197 101.0 73.028999 513.0 73.215103 92.0 78.9478 91.0 78.958603 271.0 83.0495 118.0 85.029099 554.0 85.264503 96.0 89.024101 456.0 95.013702 121.0 99.008499 246.0 101.0243 999.0 103.039803 112.0 110.697502 95.0 112.334602 104.0 112.985703 157.0 113.0242 585.0 119.035202 129.0 125.024597 124.0 126.050003 101.0 139.702393 110.0 144.648605 107.0 159.029999 128.0 161.045395 264.0 164.685196 95.0 169.014206 271.0 178.399307 101.0 191.040894 110.0 193.266296 100.0 199.132599 112.0 239.678894 116.0 250.378693 109.0 333.251007 126.0 343.101501 124.0 345.301788 154.0 363.013611 115.0 406.912689 121.0 458.46759 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339434 PEPMASS=457.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 264.1003 Da; putative annotation: N/A; putative formula: C15H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339434 SCANS=17895 57.0336 253.0 59.012901 509.0 69.033699 252.0 71.012901 387.0 72.992104 999.0 73.028702 824.0 75.007797 597.0 79.956497 352.0 80.964302 459.0 83.0131 309.0 83.049301 271.0 85.028397 358.0 87.007797 898.0 87.044197 288.0 95.049599 245.0 97.028603 293.0 99.007599 280.0 99.044296 403.0 101.023598 390.0 107.0494 240.0 109.028603 228.0 109.064903 258.0 111.044296 529.0 113.023697 402.0 113.059799 225.0 121.065201 263.0 123.044098 407.0 125.023697 377.0 125.060204 379.0 127.039398 310.0 133.064896 266.0 135.081406 248.0 137.060303 298.0 141.054398 233.0 151.075607 250.0 153.054901 285.0 163.075607 290.0 165.055405 316.0 175.076004 250.0 177.091705 274.0 191.070694 292.0 201.092102 269.0 220.060699 947.0 231.102798 278.0 247.095703 253.0 263.093811 220.0 319.122192 254.0 381.118805 223.0 457.130188 714.0 457.160889 729.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339435 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339435 SCANS=17896 58.624401 98.0 59.012699 372.0 65.265198 83.0 71.012604 112.0 72.991898 135.0 80.885498 81.0 87.007401 223.0 88.0392 119.0 89.023499 999.0 91.520699 82.0 92.498001 80.0 98.9534 79.0 101.714104 106.0 113.0243 82.0 114.826202 101.0 118.322197 95.0 131.033997 112.0 155.081696 116.0 163.039093 88.0 163.060104 300.0 165.018005 100.0 181.050797 103.0 191.082001 102.0 221.405502 167.0 223.005997 114.0 223.081802 162.0 224.947601 171.0 225.123795 154.0 269.030212 336.0 269.062988 172.0 269.118195 618.0 269.147614 175.0 269.212189 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339436 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C8H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339436 SCANS=17897 54.3255 199.0 59.012901 998.0 61.9874 312.0 71.013 559.0 75.008202 265.0 85.028801 252.0 89.023598 922.0 101.023102 999.0 113.023399 666.0 126.535202 191.0 128.034607 348.0 131.033905 275.0 161.044907 615.0 207.087601 417.0 222.414398 334.0 254.083298 196.0 282.602112 210.0 369.096008 341.0 369.140686 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339437 PEPMASS=929.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 780.2562 Da; putative annotation: N/A; putative formula: C39H44N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339437 SCANS=17898 71.012802 335.0 84.444298 189.0 89.023499 709.0 101.0233 396.0 113.023499 999.0 128.034103 233.0 131.033905 719.0 191.056595 224.0 221.125702 446.0 223.082596 335.0 245.0681 386.0 258.679596 260.0 288.960114 213.0 306.207306 236.0 337.111603 316.0 355.124207 570.0 451.14679 300.0 469.157288 311.0 487.165192 390.0 619.212708 999.0 726.016907 237.0 751.248108 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339438 PEPMASS=316.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 57.8723 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097150_n:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339438 SCANS=17899 59.012199 13.0 78.957497 448.0 89.150703 11.0 92.926399 17.0 94.923401 26.0 96.968102 999.0 101.022598 14.0 104.952904 10.0 112.984398 13.0 120.953102 20.0 136.916397 26.0 138.978897 72.0 148.948807 31.0 154.061295 18.0 154.927307 26.0 156.911804 22.0 160.960999 106.0 164.931793 21.0 164.943802 255.0 168.989197 53.0 180.906601 50.0 180.921204 19.0 182.954102 15.0 190.972107 24.0 193.328598 11.0 194.983398 10.0 198.905197 13.0 199.000504 47.0 204.936401 15.0 220.982895 42.0 223.000793 22.0 232.932007 116.0 235.774597 13.0 241.013199 17.0 248.907593 26.0 254.853699 13.0 259.0224 427.0 280.867889 53.0 298.843811 17.0 298.879913 31.0 316.827606 34.0 316.981598 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339439 PEPMASS=528.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 324.2741 Da; putative annotation: N/A; putative formula: C15H32N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339439 SCANS=17900 72.059303 101.0 99.292702 100.0 102.730003 97.0 103.932404 91.0 116.070702 538.0 157.330093 95.0 158.060699 186.0 186.055405 208.0 186.125 285.0 204.065994 999.0 270.217804 110.0 506.068604 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339440 PEPMASS=543.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 454.1482 Da; putative annotation: N/A; putative formula: C24H27N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339440 SCANS=17901 50.9189 136.0 57.985901 130.0 59.012299 999.0 65.0541 127.0 67.346603 129.0 71.012299 614.0 71.850304 133.0 74.167503 140.0 79.8004 163.0 89.022903 485.0 101.022797 377.0 113.023399 345.0 143.192001 182.0 145.752502 138.0 175.844894 155.0 176.946503 174.0 204.996704 183.0 213.090607 177.0 260.105896 461.0 290.951599 176.0 306.97171 174.0 319.11731 477.0 345.097687 332.0 418.83609 192.0 499.184296 180.0 525.161316 310.0 543.174011 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339441 PEPMASS=485.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 292.24 Da; putative annotation: N/A; putative formula: C19H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:4517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339441 SCANS=17902 50.981602 22.0 56.616299 24.0 58.0061 35.0 59.013901 408.0 62.155499 24.0 71.013901 315.0 72.992996 24.0 73.029503 162.0 75.008598 52.0 75.240997 25.0 80.422997 24.0 85.029602 60.0 89.024399 27.0 92.904099 24.0 94.107201 23.0 101.024399 51.0 102.958298 28.0 113.024803 56.0 115.134201 27.0 139.077103 40.0 191.244904 30.0 191.262894 26.0 241.737305 35.0 255.212204 43.0 273.223297 121.0 277.217194 999.0 289.932007 37.0 291.233185 425.0 301.21759 38.0 319.228394 194.0 331.229889 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339442 PEPMASS=471.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 292.0805 Da; putative annotation: N/A; putative formula: C22H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:11881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339442 SCANS=17903 59.014 563.0 71.014099 584.0 89.024696 719.0 101.024803 182.0 113.025002 999.0 163.936493 187.0 179.057495 266.0 253.671005 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339443 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 202.0997 Da; putative annotation: N/A; putative formula: C13H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339443 SCANS=17904 57.033699 398.0 59.012901 815.0 71.0131 312.0 72.992104 999.0 73.028603 529.0 75.007896 476.0 83.012901 262.0 83.049202 277.0 85.028603 491.0 87.007797 674.0 87.044098 216.0 95.0495 290.0 97.028603 445.0 99.008102 285.0 99.044403 346.0 101.023598 243.0 107.049698 243.0 109.028702 196.0 109.065697 202.0 111.044601 377.0 113.023499 230.0 115.920097 203.0 116.927597 344.0 121.065399 321.0 123.044502 330.0 125.023804 190.0 125.060204 382.0 127.039902 190.0 135.044006 244.0 135.080902 190.0 137.060104 382.0 139.039505 217.0 147.0811 218.0 149.060104 295.0 151.075897 188.0 153.055298 242.0 161.061005 224.0 163.076096 210.0 173.097 192.0 175.076294 209.0 177.092194 198.0 189.092499 362.0 203.107605 229.0 217.087601 259.0 219.102707 261.0 225.756805 193.0 233.083893 199.0 261.11499 244.0 347.112305 196.0 365.123596 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339444 PEPMASS=501.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 384.1634 Da; putative annotation: N/A; putative formula: C20H26N4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339444 SCANS=17905 67.942299 28.0 71.012398 13.0 71.048897 101.0 99.9245 11.0 116.927299 77.0 117.054604 999.0 501.184113 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339445 PEPMASS=1142.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 981.3555 Da; putative annotation: N/A; putative formula: C69H47N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B2:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339445 SCANS=17906 57.4963 137.0 58.9995 133.0 59.014099 438.0 71.014099 579.0 72.992897 173.0 73.0299 216.0 78.959602 207.0 83.014 312.0 85.0299 372.0 87.009201 467.0 89.024803 335.0 97.030403 159.0 100.041199 238.0 101.024803 637.0 113.025002 999.0 113.033798 164.0 125.024902 599.0 126.056396 223.0 134.001099 145.0 142.052002 287.0 143.035202 388.0 154.051407 381.0 161.046097 191.0 179.053802 199.0 202.073807 137.0 221.947098 159.0 247.822998 125.0 323.102295 176.0 643.204224 235.0 661.220581 417.0 679.230225 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339446 PEPMASS=511.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 203.0792 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339446 SCANS=17907 53.6222 39.0 55.392601 36.0 71.855698 40.0 82.687103 42.0 87.003601 74.0 87.008598 999.0 89.024498 50.0 95.090302 46.0 98.060898 85.0 112.679199 40.0 118.182198 54.0 119.034599 247.0 126.836403 45.0 142.050598 53.0 170.045502 373.0 220.082596 95.0 262.093201 96.0 290.088409 589.0 308.098389 68.0 316.389496 54.0 351.027496 53.0 410.131897 209.0 451.036987 49.0 455.059814 55.0 511.179413 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339447 PEPMASS=1068.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 889.6126 Da; putative annotation: N/A; putative formula: C47H87NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339447 SCANS=17908 83.0121 64.0 85.027802 94.0 87.007202 68.0 89.022903 462.0 90.025902 13.0 91.920898 19.0 91.927299 94.0 95.012802 29.0 97.027802 41.0 99.007202 48.0 101.016098 13.0 101.022903 474.0 111.007004 16.0 112.984398 23.0 113.023102 238.0 113.6343 48.0 113.738197 14.0 113.745399 22.0 119.0336 185.0 125.022903 23.0 131.033798 50.0 143.033798 145.0 146.9599 233.0 149.044098 16.0 161.044601 197.0 174.9552 410.0 175.958298 13.0 179.054901 261.0 221.066299 306.0 222.0681 14.0 237.2229 41.0 242.943695 55.0 245.066895 17.0 255.2323 17.0 263.077515 49.0 280.265015 60.0 281.265991 15.0 310.930511 22.0 536.505127 147.0 537.510925 39.0 698.556091 57.0 699.561401 12.0 810.555115 13.0 860.603577 22.0 1013.593384 13.0 1022.343872 15.0 1022.664612 999.0 1023.666626 602.0 1024.662231 86.0 1068.66626 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339448 PEPMASS=403.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 180.0406 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C2:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339448 SCANS=17909 50.797199 84.0 51.958 95.0 52.5816 115.0 53.637501 90.0 56.400501 104.0 59.0131 309.0 62.772701 121.0 64.994797 139.0 67.6745 125.0 68.125603 134.0 68.179199 116.0 68.7995 105.0 75.0084 151.0 81.539101 106.0 121.030098 266.0 125.0243 146.0 125.097397 270.0 128.639404 123.0 138.032394 158.0 150.280899 137.0 153.055893 150.0 154.716095 132.0 159.066696 310.0 161.862701 129.0 166.027496 334.0 167.0354 394.0 173.082001 199.0 178.026398 150.0 181.050705 943.0 187.0979 472.0 191.0336 183.0 193.050903 146.0 208.038406 147.0 223.097397 245.0 234.065506 405.0 253.074295 270.0 328.097595 248.0 343.120209 540.0 373.130615 223.0 388.116302 999.0 403.141205 808.0 403.235596 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339449 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 17.0476 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339449 SCANS=17910 113.138397 15.0 114.158997 141.0 131.004395 12.0 135.070694 12.0 139.108902 11.0 139.975296 12.0 141.159607 14.0 147.003296 12.0 156.106598 25.0 165.214996 22.0 166.058701 30.0 181.326202 16.0 182.354004 33.0 183.094894 224.0 184.095993 26.0 200.104996 13.0 208.240799 20.0 209.151901 65.0 210.058899 999.0 211.112396 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339450 PEPMASS=523.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 212.0888 Da; putative annotation: N/A; putative formula: C11H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339450 SCANS=17911 59.012402 61.0 71.012398 62.0 71.824203 29.0 89.023102 58.0 101.023102 95.0 102.5895 29.0 109.028397 247.0 113.022903 25.0 119.034103 29.0 122.035698 51.0 135.043701 233.0 189.091599 57.0 195.065399 146.0 201.090607 44.0 233.482697 26.0 273.50351 33.0 311.128387 999.0 329.140991 87.0 394.325012 31.0 491.192108 566.0 521.676392 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339451 PEPMASS=462.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 269.1422 Da; putative annotation: N/A; putative formula: C10H19N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339451 SCANS=17912 50.3367 55.0 57.033199 62.0 59.012501 413.0 63.8535 59.0 66.367302 68.0 71.012398 188.0 72.9916 112.0 74.0233 441.0 75.007103 70.0 75.297401 61.0 85.027901 374.0 87.0075 96.0 88.464302 73.0 88.7911 57.0 91.793098 139.0 99.007301 111.0 101.022697 64.0 101.631798 64.0 113.023003 363.0 159.043396 89.0 270.113892 159.0 271.121307 999.0 286.116302 93.0 286.143799 333.0 364.611694 66.0 462.179108 144.0 462.286591 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339452 PEPMASS=455.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 262.1554 Da; putative annotation: N/A; putative formula: C10H23N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339452 SCANS=17913 58.158199 94.0 59.012402 317.0 66.788696 92.0 67.396599 93.0 71.012398 398.0 72.991699 594.0 75.007103 204.0 85.028 641.0 89.023003 211.0 90.266998 102.0 95.011902 130.0 112.014999 184.0 113.022903 999.0 133.013 291.0 137.020905 246.0 154.994797 829.0 167.031204 271.0 172.987198 138.0 226.747604 119.0 260.950897 100.0 261.147308 315.0 319.153198 108.0 437.179688 285.0 455.187592 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339453 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 293.1365 Da; putative annotation: N/A; putative formula: C16H24NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339453 SCANS=17914 55.021 14.0 55.025101 27.0 57.034599 18.0 59.014 24.0 64.7155 11.0 71.798897 11.0 73.029602 63.0 78.959 20.0 80.965202 15.0 88.833199 12.0 96.578697 13.0 97.029503 16.0 99.045303 19.0 125.024399 11.0 127.0401 14.0 129.019394 12.0 152.385101 18.0 152.392197 16.0 165.144394 11.0 165.455994 13.0 175.076706 16.0 179.071198 13.0 202.061401 18.0 202.078796 999.0 203.082199 140.0 247.098206 14.0 283.131805 14.0 299.164703 18.0 317.137909 13.0 331.192505 19.0 343.154297 14.0 343.191803 29.0 375.180908 20.0 375.21759 27.0 387.180115 22.0 415.211487 22.0 419.173706 26.0 419.208405 38.0 419.242004 20.0 451.197601 45.0 451.2341 51.0 459.16571 17.0 459.201813 24.0 463.160187 24.0 463.197113 43.0 463.234314 19.0 495.029114 13.0 495.185486 189.0 495.223907 370.0 495.259705 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339454 PEPMASS=415.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 222.1263 Da; putative annotation: N/A; putative formula: C14H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep3:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339454 SCANS=17915 57.0345 304.0 59.013802 679.0 71.013901 360.0 72.993202 755.0 73.029602 788.0 75.008904 204.0 78.959297 198.0 79.957603 284.0 80.965302 728.0 85.029602 341.0 87.008904 734.0 87.045303 196.0 95.0504 269.0 97.029701 309.0 99.008904 257.0 99.045303 393.0 101.024696 265.0 109.0662 200.0 111.009003 195.0 111.045303 338.0 113.024597 319.0 115.040298 263.0 116.928703 332.0 123.045601 244.0 125.024597 266.0 125.061096 235.0 127.040497 228.0 137.060898 267.0 139.040298 255.0 139.076904 250.0 151.076904 255.0 153.055695 258.0 163.076797 290.0 165.092499 206.0 167.071701 221.0 175.113205 201.0 193.087494 241.0 207.103195 208.0 221.118805 221.0 233.119202 232.0 309.134888 212.0 353.160797 228.0 369.156891 215.0 371.13501 296.0 371.172607 246.0 397.116791 269.0 415.072601 204.0 415.105499 387.0 415.125488 999.0 415.161102 955.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339455 PEPMASS=388.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 47.7211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339455 SCANS=17916 59.012402 675.0 61.986801 18.0 66.297302 23.0 71.012299 36.0 89.022797 121.0 101.023003 39.0 113.023201 30.0 119.033501 57.0 125.095703 24.0 143.033905 26.0 152.994202 11.0 157.122696 12.0 161.044693 33.0 162.047806 12.0 171.1017 12.0 179.055496 170.0 180.058502 34.0 194.075806 72.0 195.083801 40.0 255.233704 13.0 279.231995 231.0 280.237 230.0 281.247803 999.0 283.242401 37.0 283.265198 60.0 284.246613 10.0 284.266998 292.0 285.270111 25.0 307.263489 12.0 327.231689 45.0 328.236115 28.0 328.284393 17.0 329.248413 16.0 341.10791 404.0 342.111206 186.0 343.113007 30.0 388.155914 48.0 388.253296 46.0 388.3013 15.0 389.159088 11.0 389.181 77.0 389.253815 10.0 389.308411 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339456 PEPMASS=401.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 60.0219 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339456 SCANS=17917 43.020401 110.0 59.013599 549.0 71.012398 220.0 73.027901 439.0 81.032799 110.0 87.009201 220.0 87.6119 94.0 89.023804 651.0 89.747902 94.0 90.0037 94.0 91.395699 94.0 94.978401 94.0 97.026001 439.0 101.021301 999.0 101.294098 94.0 105.017998 94.0 107.010498 94.0 113.027199 220.0 115.0382 330.0 115.917198 94.0 116.924004 220.0 119.032097 220.0 120.9842 94.0 125.022598 220.0 129.017105 94.0 142.917206 110.0 143.031494 549.0 161.043793 842.0 179.056107 439.0 194.902893 110.0 221.059601 110.0 271.003815 94.0 281.026886 110.0 283.092102 110.0 283.286102 110.0 284.053009 110.0 305.2005 330.0 307.2836 94.0 309.205688 94.0 312.163391 110.0 321.199097 94.0 325.183411 110.0 327.259705 94.0 337.177795 94.0 339.211792 220.0 341.171387 94.0 356.053894 94.0 380.984192 110.0 401.09201 110.0 401.26651 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339457 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 30.0467 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339457 SCANS=17918 66.034401 127.0 80.050102 62.0 92.051804 33.0 96.044701 68.0 107.0354 126.0 108.0439 360.0 118.0317 151.0 121.052696 572.0 122.062302 498.0 133.050797 40.0 134.060593 140.0 148.114807 190.0 150.056702 403.0 164.0728 999.0 176.070999 483.0 176.091797 46.0 176.110001 230.0 194.082901 193.0 194.116699 266.0 194.137695 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339458 PEPMASS=669.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 520.3607 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:12372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339458 SCANS=17919 50.292999 215.0 51.554001 218.0 53.910099 193.0 58.0229 217.0 59.0131 462.0 59.512402 197.0 59.5994 212.0 61.846001 199.0 62.739498 209.0 71.013199 999.0 73.028999 365.0 79.773499 232.0 85.029099 400.0 85.8144 190.0 89.024002 479.0 96.418701 247.0 97.065697 466.0 101.0242 969.0 112.985703 380.0 113.024399 493.0 119.034897 261.0 120.805496 289.0 123.942802 211.0 128.804703 213.0 131.034698 229.0 135.427505 237.0 141.367096 254.0 143.034897 283.0 159.066193 848.0 175.625702 222.0 183.139206 528.0 209.937897 244.0 216.224396 227.0 220.016998 241.0 226.101105 241.0 226.747696 258.0 230.919998 228.0 262.268585 236.0 308.197388 254.0 311.257294 246.0 330.628815 264.0 471.343109 310.0 491.359009 910.0 492.364807 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339459 PEPMASS=398.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 135.0571 Da; putative annotation: N/A; putative formula: C2H9N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339459 SCANS=17920 60.3283 12.0 78.172401 12.0 94.924797 13.0 97.829803 13.0 121.029404 39.0 126.056198 121.0 127.059502 45.0 153.335999 12.0 189.056 34.0 190.059204 25.0 202.078796 999.0 203.082306 133.0 206.942703 13.0 247.085007 136.0 248.088593 243.0 262.10849 422.0 263.111908 684.0 263.130096 15.0 276.124207 19.0 277.127289 51.0 315.037292 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339460 PEPMASS=1069.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 890.4441 Da; putative annotation: N/A; putative formula: C55H62N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339460 SCANS=17921 83.012901 31.0 85.028503 120.0 87.007698 29.0 89.023399 477.0 89.029999 13.0 95.012802 65.0 96.829102 42.0 97.028503 28.0 99.007698 14.0 101.023399 299.0 113.023399 447.0 114.835602 12.0 119.033897 98.0 125.023399 46.0 131.034103 61.0 142.026199 52.0 143.034393 111.0 149.044693 42.0 161.0448 315.0 179.055695 85.0 217.071594 15.0 225.158997 12.0 225.180801 10.0 385.3125 19.0 415.323486 11.0 441.299805 14.0 511.344513 52.0 577.36969 13.0 691.406372 20.0 709.417786 162.0 721.420288 61.0 739.432983 35.0 871.47113 999.0 1033.523804 241.0 1069.503784 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339461 PEPMASS=324.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 175.0482 Da; putative annotation: N/A; putative formula: C6H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339461 SCANS=17922 59.012402 159.0 61.526402 112.0 65.836197 112.0 71.012604 156.0 84.007896 793.0 89.023201 375.0 101.022797 228.0 105.349899 129.0 113.023399 149.0 149.044693 238.0 183.255203 128.0 287.53891 138.0 324.139496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339462 PEPMASS=463.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1286 Da; putative annotation: N/A; putative formula: C14H23O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339462 SCANS=17923 59.014 152.0 71.014198 203.0 71.6661 24.0 73.0298 48.0 85.029999 39.0 87.199402 23.0 89.024902 141.0 96.9702 32.0 101.024902 218.0 113.024902 125.0 119.035896 30.0 161.047501 377.0 162.057098 56.0 222.973801 56.0 252.985596 40.0 283.109711 999.0 331.17749 218.0 332.080902 32.0 373.145294 33.0 419.122192 28.0 463.103485 52.0 463.224304 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339463 PEPMASS=823.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 157.9997 Da; putative annotation: N/A; putative formula: C3H3N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:4861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339463 SCANS=17924 50.170399 151.0 50.286499 162.0 58.618099 148.0 60.829201 149.0 64.333 132.0 89.023804 362.0 89.927597 161.0 101.023804 338.0 103.693001 134.0 113.023499 182.0 117.835999 140.0 124.682404 146.0 143.0345 242.0 164.714203 154.0 173.461304 779.0 179.055206 501.0 304.391693 150.0 362.465515 171.0 383.119904 839.0 548.28479 156.0 552.96283 168.0 595.994385 155.0 665.213318 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339464 PEPMASS=341.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 159.0671 Da; putative annotation: N/A; putative formula: C4H10N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339464 SCANS=17925 59.0126 33.0 73.028198 16.0 74.023499 22.0 78.957603 32.0 79.956001 81.0 80.963799 46.0 83.049004 34.0 104.049301 19.0 106.064903 19.0 111.0914 26.0 114.054802 41.0 116.070396 27.0 125.095596 17.0 130.085999 88.0 132.044205 50.0 141.090607 23.0 149.056702 633.0 150.054504 21.0 150.059906 21.0 164.070297 999.0 165.0737 61.0 183.137894 44.0 193.064102 27.0 206.035095 28.0 223.122406 22.0 227.117599 66.0 238.890503 30.0 239.036697 34.0 239.115997 16.0 249.101807 31.0 255.170593 34.0 260.859589 16.0 267.112213 66.0 278.870514 38.0 279.231201 17.0 281.128296 114.0 282.135315 24.0 297.125 20.0 309.123108 59.0 311.102814 29.0 323.2211 22.0 326.12561 54.0 340.291595 19.0 340.7948 45.0 340.824097 33.0 341.104797 33.0 341.132202 59.0 341.1492 113.0 341.228912 86.0 341.268585 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339465 PEPMASS=402.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 182.0354 Da; putative annotation: N/A; putative formula: C6H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep3:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339465 SCANS=17926 53.797298 60.0 53.8643 72.0 59.012402 305.0 64.412399 62.0 71.012199 125.0 78.917297 574.0 78.957298 109.0 80.915398 291.0 80.963501 138.0 83.012299 121.0 84.5467 65.0 87.007202 125.0 89.023003 130.0 96.958801 346.0 100.039101 393.0 101.023003 420.0 110.974602 370.0 112.039101 242.0 113.023102 178.0 119.033897 733.0 127.038696 187.0 142.050003 163.0 145.049698 196.0 155.8694 70.0 202.071594 400.0 209.641998 73.0 214.072205 96.0 220.083603 152.0 246.099106 72.0 262.093597 999.0 317.056213 338.0 325.036713 72.0 366.139893 385.0 402.122589 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339466 PEPMASS=469.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 249.085 Da; putative annotation: N/A; putative formula: C9H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339466 SCANS=17927 55.018902 36.0 58.0299 31.0 59.013901 139.0 71.014 19.0 83.013901 64.0 89.024498 30.0 99.008797 26.0 100.040497 302.0 101.024498 269.0 112.040398 56.0 119.035004 162.0 128.035294 12.0 140.035599 19.0 142.050995 47.0 154.050903 17.0 200.056107 20.0 202.072205 417.0 220.082703 91.0 227.427002 20.0 262.093292 999.0 304.10379 290.0 322.114288 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339467 PEPMASS=367.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 218.1151 Da; putative annotation: N/A; putative formula: C10H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339467 SCANS=17928 55.017601 57.0 57.0331 39.0 59.009499 18.0 59.012501 375.0 69.033203 21.0 70.354897 37.0 71.012497 427.0 71.048798 20.0 72.991699 28.0 73.028099 213.0 74.849602 11.0 75.007103 25.0 79.956001 34.0 80.963699 21.0 83.012398 87.0 85.028099 188.0 87.0075 27.0 89.023102 75.0 95.012497 33.0 95.9953 11.0 96.958801 17.0 97.028099 22.0 99.0075 72.0 101.023003 313.0 113.023003 142.0 119.853897 10.0 125.023003 30.0 129.019302 13.0 131.033096 22.0 134.436798 12.0 137.022995 16.0 143.033096 13.0 157.463196 11.0 159.029007 27.0 161.044296 172.0 175.038696 15.0 179.055206 13.0 200.2892 12.0 233.065598 23.0 235.093903 28.0 235.118103 999.0 235.1427 28.0 367.065186 24.0 367.109497 60.0 367.160187 926.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339468 PEPMASS=311.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 135.9851 Da; putative annotation: N/A; putative formula: C4N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339468 SCANS=17929 68.995003 143.0 72.9925 80.0 75.0084 115.0 112.985901 283.0 129.092102 16.0 134.037796 25.0 146.961304 21.0 174.957001 38.0 175.097198 999.0 197.080994 13.0 215.089005 127.0 217.0867 229.0 259.078796 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339469 PEPMASS=252.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 101.0384 Da; putative annotation: N/A; putative formula: C6H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_22_HILICneg:scan:10496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339469 SCANS=17930 55.787998 172.0 59.014198 775.0 71.014 405.0 72.205299 176.0 85.030098 242.0 89.024803 488.0 101.024597 415.0 113.024902 211.0 118.041496 999.0 119.044899 833.0 140.246002 191.0 145.061203 196.0 153.085999 190.0 235.930893 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339470 PEPMASS=452.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 259.1584 Da; putative annotation: N/A; putative formula: C16H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339470 SCANS=17931 51.7328 48.0 52.075401 49.0 53.490898 45.0 57.0345 61.0 59.013699 453.0 61.988201 250.0 71.014 490.0 72.219101 50.0 72.993301 185.0 75.009003 126.0 85.0298 138.0 87.009399 99.0 96.108398 59.0 97.030098 64.0 99.009598 90.0 113.025299 348.0 121.030296 98.0 122.038002 491.0 129.030502 57.0 135.0457 553.0 136.049194 86.0 154.028 61.0 190.7556 63.0 191.072601 57.0 194.474304 52.0 249.148193 59.0 276.160797 999.0 277.164001 112.0 327.927399 70.0 358.739807 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339471 PEPMASS=207.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_01_serum_10_1781:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339471 SCANS=17932 41.002998 57.0 43.0187 200.0 44.9981 17.0 57.034401 34.0 58.742001 12.0 59.013599 999.0 59.016201 20.0 61.029301 569.0 61.552799 13.0 66.921898 12.0 67.182701 11.0 72.992897 347.0 73.029297 39.0 75.008499 114.0 75.044899 44.0 90.345497 12.0 93.663902 15.0 101.0242 686.0 103.039902 47.0 105.055496 786.0 108.873596 12.0 118.992699 16.0 132.604294 13.0 144.045197 33.0 146.060898 19.0 163.993195 14.0 173.474106 36.0 190.0504 13.0 202.078796 40.0 207.087402 928.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339472 PEPMASS=467.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 378.2407 Da; putative annotation: N/A; putative formula: C22H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ151_neg_1:scan:4263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339472 SCANS=17933 59.012798 999.0 59.0159 72.0 70.053101 43.0 71.012901 279.0 78.9179 165.0 80.915703 120.0 88.947403 43.0 89.023399 320.0 90.390297 52.0 93.269096 47.0 96.959396 129.0 99.007797 366.0 116.405197 45.0 118.269402 46.0 130.8181 44.0 139.580505 43.0 194.089706 49.0 218.351196 346.0 277.181396 425.0 303.147797 80.0 347.221008 168.0 367.213287 205.0 437.254211 141.0 449.254211 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339473 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_019:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339473 SCANS=17934 57.033501 577.0 59.012798 999.0 65.514397 131.0 71.013199 319.0 71.049301 315.0 72.992302 361.0 73.028397 474.0 83.049599 278.0 85.029099 304.0 87.007401 380.0 87.044701 219.0 91.291702 128.0 95.0494 153.0 96.959999 191.0 97.028397 249.0 97.065002 228.0 99.043701 298.0 109.064796 216.0 111.044296 365.0 111.079903 148.0 113.022903 155.0 113.059402 143.0 123.044296 138.0 123.079498 200.0 125.023903 151.0 125.059303 288.0 135.081299 148.0 139.076004 258.0 153.091293 178.0 165.092499 125.0 187.1129 146.0 203.107407 167.0 203.143997 153.0 217.159897 322.0 243.173798 397.0 261.189392 323.0 305.173706 252.0 349.185303 308.0 393.173889 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339474 PEPMASS=645.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Raffinose (delta mass: 142.0236 Da; putative annotation: N/A; putative formula: C2H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:5673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339474 SCANS=17935 54.4086 21.0 59.013199 464.0 71.013397 104.0 72.055 29.0 87.142403 27.0 89.024101 170.0 96.210899 20.0 101.024498 92.0 109.2239 22.0 110.247597 21.0 113.024498 62.0 119.034698 90.0 141.016998 443.0 179.055496 49.0 221.066101 116.0 225.393997 22.0 243.048294 77.0 249.061096 92.0 279.476013 23.0 316.5513 26.0 323.098694 87.0 341.109497 143.0 345.079712 37.0 363.091187 66.0 503.161896 827.0 525.143127 307.0 585.165588 999.0 645.184875 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339475 PEPMASS=645.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 142.0236 Da; putative annotation: N/A; putative formula: C2H2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run619:scan:5439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339475 SCANS=17936 53.474499 20.0 58.005402 20.0 59.013199 999.0 66.629303 19.0 69.515602 16.0 71.013298 249.0 72.308601 18.0 72.992599 22.0 85.029198 40.0 87.008499 53.0 89.024101 242.0 95.013496 25.0 101.024498 199.0 105.108704 22.0 113.024399 78.0 122.554604 21.0 141.016998 299.0 153.017502 53.0 161.044998 45.0 165.016907 22.0 170.031693 20.0 179.056198 69.0 221.066299 101.0 243.047897 119.0 273.057709 22.0 303.513885 24.0 333.772186 25.0 435.100311 27.0 486.737 24.0 494.915588 25.0 503.161713 446.0 525.14447 387.0 530.477295 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339476 PEPMASS=403.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 226.0221 Da; putative annotation: N/A; putative formula: C10H11O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339476 SCANS=17937 55.287601 111.0 57.0331 119.0 59.012501 748.0 65.176003 118.0 66.122498 105.0 71.012497 578.0 72.991699 320.0 73.028397 139.0 75.007401 384.0 85.028099 904.0 87.007202 699.0 89.022797 180.0 95.012802 239.0 99.007599 230.0 113.0233 999.0 117.611 129.0 121.075996 280.0 129.017197 170.0 131.121399 124.0 137.059402 482.0 140.265106 163.0 148.9086 205.0 148.982193 125.0 154.198395 120.0 159.028793 399.0 159.1017 302.0 176.977905 398.0 192.994797 372.0 208.990799 886.0 210.832397 130.0 218.9879 147.0 221.0047 209.0 226.956406 523.0 227.070694 313.0 235.005707 373.0 244.287598 135.0 264.995087 463.0 268.878296 134.0 277.98819 153.0 297.685394 146.0 301.595886 132.0 308.623901 161.0 335.074188 716.0 397.464691 149.0 403.062988 344.0 403.158813 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339477 PEPMASS=494.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 238.225 Da; putative annotation: N/A; putative formula: C12H26N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:19259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339477 SCANS=17938 152.996002 12.0 238.086197 20.0 255.233704 999.0 256.096893 25.0 256.238007 44.0 432.220795 14.0 494.328186 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339478 PEPMASS=483.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 274.133 Da; putative annotation: N/A; putative formula: C16H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-2-E206_IR002__269:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339478 SCANS=17939 51.893501 108.0 53.001499 98.0 59.012199 999.0 62.0965 126.0 71.012199 798.0 73.027802 242.0 79.917 124.0 83.012604 144.0 85.027702 222.0 87.007301 117.0 89.023201 167.0 101.022797 602.0 113.022697 196.0 117.422203 116.0 126.558403 148.0 139.386795 138.0 161.044403 146.0 209.915497 129.0 253.068802 143.0 291.145203 239.0 451.522308 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339479 PEPMASS=298.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 120.089 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339479 SCANS=17940 92.0513 40.0 106.067398 21.0 116.051598 780.0 120.046303 13.0 124.0411 12.0 130.087601 29.0 132.045898 36.0 134.061493 95.0 136.040405 102.0 141.067001 13.0 143.1185 10.0 160.039307 24.0 167.044693 24.0 168.028305 15.0 178.048996 999.0 193.096893 10.0 254.151001 20.0 298.141113 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339480 PEPMASS=439.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 260.1645 Da; putative annotation: N/A; putative formula: C14H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339480 SCANS=17941 51.2005 162.0 56.665298 159.0 59.014301 357.0 68.621201 140.0 71.014198 447.0 72.993698 171.0 73.029701 188.0 77.346703 167.0 85.029701 251.0 89.025101 272.0 101.025002 650.0 113.025299 423.0 118.951202 164.0 143.035095 165.0 161.046402 563.0 172.651093 133.0 195.054703 142.0 218.998901 204.0 293.020386 188.0 293.821899 173.0 307.178192 999.0 439.219391 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339481 PEPMASS=367.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 172.0143 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339481 SCANS=17942 71.012802 20.0 71.013298 24.0 71.013901 20.0 72.991898 24.0 72.992401 29.0 72.992996 24.0 75.005898 32.0 75.0065 61.0 75.007103 150.0 75.007698 278.0 75.0084 406.0 75.009003 378.0 75.009598 229.0 75.010201 89.0 78.954399 22.0 78.955101 35.0 78.955803 61.0 78.956398 107.0 78.9571 246.0 78.957802 540.0 78.958397 868.0 78.959099 999.0 78.959801 693.0 78.960403 356.0 78.961098 63.0 79.9562 21.0 79.956802 27.0 79.957497 25.0 87.007698 28.0 87.0084 32.0 87.009201 25.0 96.968597 20.0 96.969498 22.0 129.0168 45.0 129.018204 67.0 129.019608 63.0 129.020996 37.0 171.002899 35.0 171.005096 60.0 171.007202 63.0 171.009293 40.0 185.026596 20.0 195.041901 39.0 195.044495 145.0 195.046997 311.0 195.049606 488.0 195.0522 501.0 195.054794 327.0 195.057404 160.0 195.059998 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339482 PEPMASS=344.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339482 SCANS=17943 58.005299 14.0 59.013199 118.0 71.013298 113.0 72.0047 12.0 72.008598 176.0 72.992699 18.0 74.0243 13.0 85.029297 12.0 87.008698 11.0 89.0242 161.0 92.070198 14.0 93.034401 27.0 94.037697 20.0 101.024498 52.0 113.024399 33.0 119.035004 56.0 119.050301 32.0 121.029701 68.0 122.032799 48.0 129.103699 12.0 147.045303 466.0 161.0457 12.0 164.071793 999.0 179.055893 35.0 300.194 16.0 344.216492 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339483 PEPMASS=609.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 398.1569 Da; putative annotation: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol; putative formula: C19H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339483 SCANS=17944 52.2794 30.0 58.5947 31.0 59.009499 36.0 59.012501 999.0 61.986801 107.0 71.012497 339.0 72.9916 68.0 73.028198 104.0 83.012398 57.0 85.028 166.0 87.006599 36.0 88.986504 74.0 89.023003 411.0 91.795998 41.0 91.801003 80.0 99.007103 65.0 101.023003 470.0 102.123802 37.0 109.027901 37.0 113.0233 274.0 116.927696 42.0 119.0336 145.0 119.409698 30.0 121.028397 72.0 123.043404 58.0 135.043793 262.0 135.586395 36.0 161.023407 81.0 161.0448 81.0 170.175507 35.0 179.034103 119.0 181.800507 40.0 193.070297 349.0 197.044693 45.0 216.749695 32.0 225.112396 528.0 245.562698 36.0 284.035797 36.0 285.038086 67.0 300.582397 38.0 314.110809 35.0 327.05069 75.0 355.124298 249.0 369.060913 61.0 369.155304 67.0 599.098694 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339484 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 102.0314 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339484 SCANS=17945 55.0186 39.0 57.0341 16.0 58.005798 13.0 59.004398 14.0 59.013599 999.0 59.020901 16.0 61.988201 20.0 67.006203 13.0 69.166496 15.0 71.013802 144.0 72.993103 23.0 73.029297 58.0 83.013702 38.0 84.406502 14.0 85.029099 84.0 89.926102 17.0 99.008598 20.0 101.0243 211.0 113.024101 33.0 148.9384 21.0 159.056503 22.0 187.051407 34.0 207.951996 54.0 211.7798 20.0 216.911301 29.0 218.274307 32.0 234.976196 14.0 235.081497 46.0 235.111603 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339485 PEPMASS=665.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 162.0569 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096977_n:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339485 SCANS=17946 59.012402 317.0 62.375301 228.0 64.234802 255.0 70.024803 275.0 71.012497 474.0 77.202301 285.0 79.694504 262.0 89.023003 794.0 96.958702 999.0 101.023003 810.0 103.380997 292.0 113.022598 348.0 116.103401 291.0 124.210999 300.0 161.044601 442.0 165.159698 318.0 179.056 665.0 187.139893 327.0 242.286102 311.0 341.653687 328.0 343.306396 362.0 383.117706 815.0 554.392273 426.0 630.652771 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339486 PEPMASS=1321.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 1128.5132 Da; putative annotation: 23,29-Dihydroxy-29-oxoolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)hexopyranuronosyl-(1->2)hexopyranuronosyl-(1->2)hexopyranosiduronic acid; putative formula: C54H80O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339486 SCANS=17947 72.992996 13.0 75.010399 10.0 85.029701 35.0 89.022301 11.0 95.014198 38.0 99.009102 15.0 101.023903 62.0 103.004097 95.0 113.022903 533.0 115.001297 13.0 129.018707 20.0 130.725998 13.0 131.034607 142.0 133.013397 90.0 145.052505 16.0 149.043701 15.0 157.015305 92.0 163.022293 27.0 175.025406 42.0 192.038498 12.0 193.034302 999.0 194.041199 38.0 393.224609 11.0 517.325928 19.0 565.998413 12.0 1101.546387 23.0 1145.533569 14.0 1319.575684 19.0 1321.432251 13.0 1321.577637 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339487 PEPMASS=446.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339487 SCANS=17948 56.655201 58.0 58.052502 73.0 59.0135 178.0 63.433899 60.0 71.013603 90.0 72.695 62.0 72.992699 183.0 73.029404 119.0 80.064903 64.0 85.029198 79.0 89.0243 82.0 94.504997 82.0 101.024101 120.0 103.003502 140.0 113.024399 300.0 129.018997 82.0 131.034897 82.0 157.014801 96.0 178.807693 78.0 193.035294 999.0 446.293091 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339488 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339488 SCANS=17949 62.119801 19.0 75.255096 19.0 89.133499 21.0 92.705399 23.0 100.054604 27.0 116.071602 62.0 128.0354 999.0 146.045105 26.0 183.113998 134.0 206.479401 23.0 227.103806 891.0 238.435501 27.0 239.067505 76.0 251.884796 26.0 257.077698 40.0 329.157013 23.0 338.137695 49.0 356.147186 53.0 374.156799 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339489 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 224.0535 Da; putative annotation: N/A; putative formula: C2H9N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:8274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339489 SCANS=17950 50.561401 90.0 51.281898 117.0 51.763699 94.0 53.916801 95.0 57.0816 104.0 62.0863 154.0 72.644798 102.0 77.126602 113.0 83.049896 187.0 90.048698 109.0 91.911499 182.0 91.914101 416.0 93.969299 113.0 95.039497 112.0 103.979202 118.0 109.029404 249.0 112.985802 308.0 115.9161 118.0 121.029503 417.0 123.008598 140.0 125.024399 444.0 125.099602 115.0 126.709396 127.0 139.004303 140.0 147.045303 140.0 159.542297 137.0 166.998398 156.0 169.014496 999.0 205.087006 676.0 275.019714 195.0 300.999207 427.0 301.253296 124.0 327.12381 209.0 360.578888 132.0 365.236511 138.0 371.113312 445.0 372.116486 251.0 441.751709 141.0 551.177124 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339490 PEPMASS=389.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 226.1371 Da; putative annotation: N/A; putative formula: C9H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E8:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339490 SCANS=17951 51.5354 105.0 59.013302 999.0 59.122601 103.0 63.8255 126.0 71.013397 529.0 73.029099 165.0 75.008598 187.0 83.049896 288.0 85.029198 222.0 89.024399 696.0 101.0243 484.0 101.060699 163.0 108.855202 153.0 113.024902 186.0 119.0355 223.0 125.061302 172.0 125.097397 694.0 125.865402 116.0 135.529404 132.0 145.050995 561.0 171.1026 362.0 179.035797 219.0 187.0979 863.0 193.793198 140.0 201.113403 182.0 255.651505 122.0 261.13501 294.0 267.877808 140.0 285.384705 126.0 310.841003 151.0 385.511414 172.0 389.177612 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339491 PEPMASS=867.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 718.219 Da; putative annotation: N/A; putative formula: C42H26N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339491 SCANS=17952 63.470901 370.0 71.012703 999.0 75.007401 415.0 89.0233 768.0 101.023499 423.0 113.023102 904.0 127.405197 427.0 128.033493 685.0 131.033295 639.0 171.491592 400.0 222.683395 415.0 223.602097 380.0 249.186493 382.0 368.431 429.0 396.354614 391.0 514.148682 432.0 571.085815 445.0 718.027588 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339492 PEPMASS=263.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 100.0163 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339492 SCANS=17953 50.867298 118.0 51.819 105.0 59.012798 773.0 60.665901 99.0 64.736 111.0 71.012802 789.0 85.028297 163.0 89.023598 872.0 99.007698 264.0 101.023598 193.0 111.007599 260.0 113.0233 191.0 131.034393 158.0 137.202606 119.0 139.0383 152.0 143.032898 129.0 203.055496 999.0 221.025803 230.0 221.066299 376.0 263.046112 137.0 263.076599 517.0 263.104492 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339493 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 118.0634 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:pos_pooled_QC2_20200815091825:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339493 SCANS=17954 59.008701 190.0 70.698997 339.0 71.008499 174.0 73.024498 190.0 78.954803 999.0 89.0215 272.0 92.926102 254.0 94.9235 276.0 96.538597 248.0 96.968597 585.0 101.0233 455.0 110.016403 147.0 159.671097 173.0 161.044495 572.0 161.7034 140.0 179.055206 171.0 219.744507 162.0 221.065796 490.0 238.089203 166.0 241.010406 146.0 247.227798 141.0 259.021088 215.0 377.087799 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339494 PEPMASS=455.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 140.1162 Da; putative annotation: N/A; putative formula: C5H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:4964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339494 SCANS=17955 54.777199 68.0 69.193298 171.0 69.197403 542.0 96.780098 211.0 97.081596 64.0 127.049698 326.0 128.0345 100.0 145.060394 325.0 156.101196 140.0 204.227295 65.0 223.143005 83.0 297.145813 146.0 315.156189 999.0 437.265289 75.0 441.031891 84.0 455.276306 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339495 PEPMASS=247.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 54.0052 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339495 SCANS=17956 58.0056 174.0 59.013199 218.0 59.013401 324.0 59.013599 289.0 59.013802 172.0 71.013 313.0 71.013298 642.0 71.013496 994.0 71.013802 999.0 71.014099 642.0 71.014397 306.0 72.992302 158.0 72.992599 287.0 72.992897 400.0 72.993202 337.0 72.9935 200.0 74.024498 153.0 75.008499 139.0 78.9589 154.0 79.956703 176.0 79.9571 291.0 79.957397 327.0 79.957802 222.0 80.964996 190.0 80.965302 213.0 80.965599 147.0 85.029701 149.0 87.008797 179.0 87.009102 157.0 89.023804 164.0 89.0242 264.0 89.024597 268.0 89.025002 174.0 101.023399 377.0 101.023804 691.0 101.0243 964.0 101.024803 812.0 101.025299 485.0 101.025803 184.0 103.050102 272.0 103.050598 594.0 103.051102 942.0 103.051598 971.0 103.052002 635.0 103.052498 315.0 119.033798 282.0 119.034401 501.0 119.035004 671.0 119.035599 535.0 119.036201 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339496 PEPMASS=443.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.0228 Da; putative annotation: N/A; putative formula: C7H8N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339496 SCANS=17957 57.034599 143.0 59.014 341.0 60.975101 77.0 71.014 547.0 72.993301 84.0 76.9702 491.0 85.029602 363.0 89.024597 201.0 94.980598 575.0 100.960899 110.0 101.024597 261.0 113.024399 657.0 118.980904 499.0 119.017197 537.0 125.024803 79.0 133.676697 85.0 143.035507 210.0 148.991592 249.0 160.991699 109.0 177.612198 67.0 179.050797 136.0 191.386505 72.0 202.989197 103.0 203.023895 99.0 217.3741 104.0 220.991104 422.0 221.316193 65.0 263.022095 999.0 341.063293 101.0 365.004211 154.0 386.286896 70.0 425.051788 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339497 PEPMASS=503.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 342.0444 Da; putative annotation: N/A; putative formula: C11H18O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339497 SCANS=17958 55.018902 52.0 57.034698 71.0 58.006001 28.0 59.013901 366.0 69.034599 32.0 71.014 627.0 72.993202 33.0 73.029602 161.0 81.035004 19.0 83.014 82.0 84.021599 26.0 85.029701 408.0 87.008797 49.0 89.024597 266.0 95.014 196.0 97.0298 158.0 101.024498 292.0 113.024498 999.0 115.040199 20.0 119.034798 80.0 125.024002 26.0 131.0354 25.0 143.0354 100.0 155.746399 15.0 161.045593 458.0 179.050995 140.0 204.080307 15.0 221.045593 32.0 282.387085 13.0 304.827911 21.0 305.4104 15.0 329.528015 14.0 382.978394 17.0 383.066193 233.0 482.036896 18.0 487.452087 15.0 503.087097 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339498 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRIDOXAMINE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:15:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339498 SCANS=17959 107.039101 24.0 108.046898 19.0 121.054199 65.0 122.062103 494.0 123.065697 15.0 135.032593 28.0 137.072098 25.0 138.056198 151.0 147.056198 22.0 149.071396 16.0 150.055496 820.0 151.025604 91.0 151.059494 30.0 167.081207 999.0 168.065506 59.0 168.085007 31.0 209.0672 14.0 209.091904 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339499 PEPMASS=697.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 490.0894 Da; putative annotation: N/A; putative formula: C18H22N2O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339499 SCANS=17960 51.5639 12.0 59.012299 14.0 72.9916 67.0 91.797997 12.0 101.022797 16.0 102.120697 13.0 116.927299 22.0 121.027802 15.0 123.0438 22.0 125.8564 13.0 133.028595 70.0 134.035995 47.0 135.033096 19.0 135.043793 999.0 135.054504 27.0 136.046906 30.0 137.022903 25.0 147.103699 12.0 151.038498 15.0 161.009598 17.0 161.023193 576.0 162.026901 35.0 178.026093 16.0 179.017593 27.0 179.033905 895.0 179.069397 36.0 180.036697 17.0 187.075607 12.0 193.049698 282.0 193.066101 22.0 197.044601 79.0 205.050003 18.0 207.065201 228.0 229.973999 12.0 237.055496 36.0 253.217194 25.0 267.140686 13.0 300.039795 13.0 300.545197 16.0 300.782196 13.0 309.040009 22.0 313.202515 13.0 373.092987 81.0 423.550507 13.0 487.392303 12.0 503.088196 12.0 517.221924 24.0 589.170227 12.0 669.035583 13.0 669.997009 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339500 PEPMASS=315.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 180.0236 Da; putative annotation: N/A; putative formula: C11H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P84:scan:15277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339500 SCANS=17961 100.2901 66.0 175.552902 342.0 197.016998 605.0 230.040695 361.0 237.531006 66.0 269.012299 447.0 271.051605 999.0 271.48349 204.0 272.054504 374.0 273.419098 66.0 305.930206 66.0 315.038086 250.0 315.040985 762.0 315.043793 349.0 315.043793 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339501 PEPMASS=518.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 339.2414 Da; putative annotation: N/A; putative formula: C19H33NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096833_n:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339501 SCANS=17962 59.012299 766.0 71.012398 909.0 73.027901 291.0 81.680397 143.0 85.027802 305.0 89.022903 596.0 97.064201 144.0 101.023003 999.0 111.080101 257.0 113.023003 766.0 119.033501 440.0 121.847504 159.0 125.096199 304.0 127.561996 151.0 129.552094 181.0 137.150101 158.0 145.085403 220.0 150.584702 153.0 159.100403 260.0 161.044601 425.0 161.583206 205.0 187.0979 249.0 237.777405 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339502 PEPMASS=899.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 720.3591 Da; putative annotation: N/A; putative formula: C36H56N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:11928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339502 SCANS=17963 50.447899 134.0 55.7323 124.0 56.1022 130.0 59.013199 825.0 61.583599 135.0 68.008499 154.0 68.421799 155.0 68.757004 149.0 68.989502 139.0 69.949799 151.0 70.341202 170.0 70.922203 138.0 71.013397 348.0 87.220497 146.0 87.398903 150.0 89.024002 999.0 94.162201 145.0 101.024399 703.0 102.291702 199.0 106.560997 158.0 107.8564 161.0 112.985703 360.0 113.024597 266.0 119.035103 256.0 125.024597 397.0 173.062805 169.0 179.056595 279.0 184.080307 174.0 197.186401 175.0 207.038803 175.0 229.389999 151.0 255.577698 148.0 275.202393 291.0 281.309387 160.0 293.212494 264.0 307.556213 159.0 338.481293 164.0 357.375793 178.0 682.325073 181.0 742.861328 174.0 781.452087 193.0 824.905884 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339503 PEPMASS=351.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 262.0322 Da; putative annotation: N/A; putative formula: C9H10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339503 SCANS=17964 51.251099 39.0 58.005299 143.0 59.013199 515.0 62.8018 45.0 71.013298 806.0 72.992599 158.0 73.2938 59.0 85.028999 116.0 87.0084 101.0 89.024101 999.0 101.0242 377.0 104.364998 51.0 113.0243 270.0 119.035004 186.0 126.430901 47.0 128.815796 54.0 129.538406 50.0 131.034607 56.0 143.035294 58.0 149.045303 52.0 158.694 48.0 160.702194 44.0 161.045807 87.0 179.055893 199.0 255.484695 49.0 276.726898 50.0 288.6203 51.0 315.470306 44.0 323.063904 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339504 PEPMASS=1359.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1180.3799 Da; putative annotation: N/A; putative formula: C62H60N4O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339504 SCANS=17965 60.7034 123.0 71.014297 395.0 71.261398 104.0 73.029602 114.0 79.178299 116.0 89.024902 426.0 89.307701 105.0 101.024902 345.0 105.268303 111.0 113.025101 371.0 119.0355 174.0 125.024597 174.0 125.093399 114.0 131.035904 193.0 143.035599 206.0 161.046997 392.0 179.056396 675.0 201.854004 117.0 208.520996 109.0 221.067596 645.0 263.078613 253.0 341.111115 139.0 383.120911 999.0 488.812988 105.0 527.16687 132.0 545.175171 757.0 647.206116 130.0 686.305115 139.0 707.224121 672.0 802.146729 121.0 869.278992 653.0 875.844727 114.0 1031.33374 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339505 PEPMASS=424.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 246.0063 Da; putative annotation: N/A; putative formula: C14H2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:3146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339505 SCANS=17966 79.955101 54.0 79.955803 182.0 79.956497 317.0 79.957199 410.0 79.957802 315.0 79.958504 184.0 79.959198 61.0 80.964104 36.0 80.964798 44.0 80.9655 38.0 107.036102 46.0 107.037201 63.0 107.0383 61.0 107.039299 41.0 134.056793 75.0 134.058304 197.0 134.059799 328.0 134.061203 370.0 134.062698 257.0 134.064194 139.0 134.065704 45.0 150.053802 51.0 150.055496 70.0 150.057297 67.0 150.059006 46.0 163.025406 50.0 163.027405 66.0 163.029404 61.0 163.031296 39.0 176.034302 44.0 176.036606 41.0 178.044495 159.0 178.046799 435.0 178.048996 729.0 178.0513 856.0 178.053497 609.0 178.055801 331.0 178.057999 109.0 178.060303 43.0 178.065201 42.0 178.306595 35.0 257.992493 36.0 257.99649 169.0 258.000397 488.0 258.004303 826.0 258.008209 999.0 258.012207 726.0 258.016113 401.0 258.020111 129.0 258.023987 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339506 PEPMASS=252.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 71.9858 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339506 SCANS=17967 93.034302 97.0 107.0504 94.0 108.048103 126.0 119.051598 560.0 120.044502 66.0 122.062401 111.0 134.023499 23.0 134.063095 187.0 136.071899 71.0 136.082199 35.0 148.0448 258.0 162.520599 26.0 163.041702 515.0 180.068405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339507 PEPMASS=645.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 304.1475 Da; putative annotation: N/A; putative formula: C14H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339507 SCANS=17968 54.105301 54.0 57.0695 63.0 59.012699 388.0 65.426804 65.0 71.012703 244.0 71.160797 69.0 73.028397 88.0 78.570099 55.0 79.841698 57.0 85.028397 89.0 87.071198 62.0 89.023201 240.0 101.0233 406.0 103.038803 103.0 113.0233 166.0 122.060204 322.0 122.185204 59.0 124.0755 71.0 132.044495 205.0 136.075699 911.0 144.044403 87.0 146.289703 65.0 152.070694 359.0 161.044495 190.0 168.065506 255.0 176.034302 426.0 180.065598 153.0 188.034393 82.0 218.620804 77.0 248.778 60.0 249.970703 61.0 281.691193 59.0 297.124115 545.0 302.127197 100.0 303.134186 304.0 303.5047 94.0 341.113403 999.0 365.792999 60.0 406.1745 70.0 465.188202 57.0 466.198212 111.0 499.28891 77.0 508.292786 54.0 547.732422 65.0 573.01178 55.0 582.766418 57.0 601.267212 224.0 616.523376 60.0 621.607422 61.0 645.346985 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339508 PEPMASS=549.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 347.1469 Da; putative annotation: N/A; putative formula: C14H13N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339508 SCANS=17969 58.881901 12.0 63.442501 11.0 70.3834 11.0 72.9935 15.0 73.029404 26.0 78.919098 12.0 78.959099 14.0 80.404099 14.0 80.818497 12.0 113.024597 15.0 126.904701 18.0 152.696503 12.0 152.727097 12.0 152.841599 13.0 168.0233 11.0 202.068604 12.0 202.078705 999.0 202.096207 15.0 203.082306 140.0 429.192291 18.0 429.229706 23.0 436.466797 13.0 473.176788 14.0 473.257111 15.0 505.203491 17.0 505.244385 39.0 505.285309 16.0 517.168579 14.0 517.210876 27.0 549.190979 56.0 549.228394 151.0 549.282471 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339509 PEPMASS=256.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060126:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339509 SCANS=17970 60.911598 29.0 67.580399 30.0 73.151703 27.0 76.008797 32.0 78.532204 29.0 78.860497 28.0 79.671303 25.0 79.957397 186.0 80.964897 36.0 82.561203 30.0 84.506203 33.0 85.0093 32.0 86.526001 31.0 97.3815 26.0 99.170303 24.0 101.418098 27.0 108.192703 28.0 109.633698 30.0 110.630699 29.0 120.684402 30.0 126.427399 28.0 131.432999 31.0 131.468002 57.0 131.473602 83.0 131.485504 48.0 131.490295 64.0 131.498993 67.0 131.505493 48.0 131.515106 81.0 131.527893 39.0 131.532196 56.0 131.553604 34.0 131.566406 35.0 142.504807 33.0 155.2453 27.0 161.727402 25.0 163.984695 41.0 176.071396 999.0 177.074799 89.0 179.587494 28.0 198.665497 39.0 202.348297 27.0 215.156403 29.0 225.714203 32.0 226.017395 384.0 227.021301 46.0 229.019897 25.0 247.668594 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339510 PEPMASS=995.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 834.2582 Da; putative annotation: N/A; putative formula: C54H45O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339510 SCANS=17971 54.859501 22.0 56.289799 27.0 57.033199 145.0 58.312401 20.0 59.012402 112.0 71.012497 243.0 72.688904 21.0 72.991997 22.0 73.028099 75.0 76.507103 24.0 85.028099 278.0 87.007401 104.0 87.494202 24.0 89.022903 38.0 99.007599 26.0 101.023201 329.0 107.3358 28.0 111.0075 698.0 112.986702 213.0 113.023102 183.0 126.9506 32.0 129.018204 518.0 143.033707 31.0 148.905197 26.0 159.029099 99.0 161.044601 999.0 167.955597 28.0 168.498901 28.0 173.007507 34.0 173.060593 24.0 217.049698 79.0 397.113312 90.0 423.093292 182.0 425.902802 27.0 727.226624 40.0 914.325623 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339511 PEPMASS=254.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 59.0004 Da; putative annotation: N/A; putative formula: CHNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339511 SCANS=17972 59.012402 218.0 61.9869 380.0 68.204102 77.0 71.012398 173.0 72.991699 164.0 74.394402 91.0 75.007301 381.0 78.790604 74.0 85.028 155.0 87.007202 173.0 87.032097 77.0 92.177597 165.0 94.767601 86.0 96.958603 797.0 111.169601 80.0 121.049896 121.0 129.018707 116.0 135.028397 474.0 154.351501 83.0 185.496002 81.0 186.929092 520.0 191.055298 999.0 192.059494 100.0 195.050201 665.0 235.478806 91.0 251.043793 98.0 253.093002 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339512 PEPMASS=661.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 482.1295 Da; putative annotation: N/A; putative formula: C20H26N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:11998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339512 SCANS=17973 50.894001 94.0 54.024899 88.0 56.004601 116.0 59.0131 543.0 63.2444 130.0 71.013298 999.0 73.028999 213.0 85.028999 348.0 87.008499 138.0 87.5718 128.0 89.024101 603.0 91.913696 223.0 92.734596 130.0 101.024101 735.0 112.985603 693.0 113.0243 331.0 120.964897 154.0 131.035294 196.0 141.704895 119.0 161.045502 227.0 191.056305 436.0 216.140106 127.0 272.921814 153.0 285.138885 154.0 295.303589 122.0 298.14801 139.0 339.312592 125.0 396.600403 140.0 483.29541 270.0 615.588928 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339513 PEPMASS=341.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 191.9812 Da; putative annotation: N/A; putative formula: C9H7O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339513 SCANS=17974 41.818298 41.0 43.019199 143.0 44.998299 238.0 45.718601 41.0 53.039299 95.0 55.016399 41.0 57.0317 41.0 59.0121 727.0 61.9851 48.0 69.030296 95.0 70.906502 41.0 71.013 707.0 73.025002 691.0 78.958298 999.0 79.945396 41.0 81.036003 48.0 83.011398 95.0 85.029999 95.0 87.009903 143.0 89.0205 494.0 92.730003 41.0 93.095703 41.0 95.010696 95.0 97.024002 344.0 99.036003 48.0 101.022003 741.0 111.0214 48.0 113.025002 190.0 115.040497 48.0 119.031303 238.0 125.023399 95.0 129.019394 95.0 131.033798 238.0 138.977203 143.0 141.009094 48.0 143.032303 190.0 149.042404 48.0 161.055298 48.0 167.000198 95.0 173.024994 48.0 176.966293 48.0 178.953506 48.0 190.978104 95.0 214.962006 48.0 220.970596 95.0 241.007401 238.0 259.017212 473.0 281.246887 700.0 296.990692 48.0 341.200806 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339514 PEPMASS=1574.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1266.2997 Da; putative annotation: N/A; putative formula: C87H42N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-GM_n:scan:4516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339514 SCANS=17975 83.013 88.0 85.028503 24.0 87.007896 768.0 87.013496 14.0 88.0112 40.0 89.023598 111.0 94.0289 15.0 95.012703 15.0 96.044502 19.0 97.028297 26.0 98.060097 23.0 100.039497 46.0 101.023499 139.0 102.026497 14.0 108.044601 26.0 109.028503 21.0 112.039803 58.0 113.023598 152.0 115.002602 23.0 119.034203 66.0 125.0233 29.0 126.055199 96.0 131.033707 17.0 136.0392 19.0 138.055496 58.0 140.070694 17.0 142.050201 143.0 143.033997 60.0 143.053497 14.0 150.055496 35.0 154.050293 243.0 155.053497 31.0 161.044495 33.0 166.049896 24.0 168.065903 49.0 170.045502 55.0 179.054703 51.0 184.060806 26.0 194.046097 15.0 202.071701 18.0 215.8125 15.0 272.077698 22.0 283.264313 25.0 290.0495 14.0 290.088013 999.0 291.091187 201.0 292.093994 21.0 305.047089 17.0 592.568176 21.0 593.570679 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339515 PEPMASS=381.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 232.1309 Da; putative annotation: N/A; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:5798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339515 SCANS=17976 59.012199 392.0 71.012199 705.0 85.028099 193.0 89.023102 311.0 90.432899 154.0 92.191299 331.0 96.958504 999.0 101.022903 632.0 101.059196 258.0 109.838699 201.0 113.0233 198.0 120.994904 367.0 131.033005 191.0 157.026199 229.0 179.034103 201.0 193.034607 524.0 213.112595 223.0 216.947906 249.0 249.132904 790.0 325.119507 181.0 369.483704 180.0 381.173004 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339516 PEPMASS=426.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 233.1497 Da; putative annotation: N/A; putative formula: C9H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339516 SCANS=17977 59.013699 195.0 70.375298 83.0 71.013702 191.0 72.992996 214.0 73.029198 86.0 77.715797 77.0 81.252098 87.0 83.328697 95.0 85.029099 146.0 87.800797 107.0 96.959999 999.0 111.7845 80.0 113.024101 337.0 114.027901 102.0 130.503998 90.0 193.035507 348.0 233.755905 84.0 249.677002 99.0 312.504303 87.0 334.704895 87.0 426.164307 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339517 PEPMASS=261.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 115.0631 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339517 SCANS=17978 72.0438 135.0 74.018997 40.0 74.019997 23.0 74.023102 999.0 81.945702 22.0 84.0439 37.0 88.986298 47.0 97.552399 27.0 98.023201 27.0 116.033699 505.0 128.033798 104.0 146.044495 526.0 223.129898 24.0 261.109589 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339518 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A3:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339518 SCANS=17979 57.034302 208.0 59.013599 999.0 62.446499 90.0 62.611401 97.0 69.034599 149.0 71.013901 399.0 71.050201 181.0 71.061798 154.0 72.993202 149.0 77.194298 90.0 78.942497 89.0 83.050201 180.0 95.0504 235.0 103.919998 124.0 104.977303 797.0 106.169502 92.0 113.061096 160.0 123.0811 201.0 141.091797 204.0 141.583099 87.0 202.941101 478.0 203.092697 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339519 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339519 SCANS=17980 50.808601 167.0 57.779499 224.0 59.013199 747.0 62.115898 209.0 65.7836 192.0 67.251701 225.0 68.613998 180.0 68.779999 190.0 68.977898 202.0 69.920197 214.0 71.013298 559.0 78.769897 204.0 85.028999 247.0 87.008499 255.0 89.024101 640.0 91.913002 409.0 92.650803 240.0 98.634003 209.0 100.754898 228.0 101.0243 999.0 104.046402 204.0 107.574898 222.0 111.2052 219.0 112.985603 293.0 113.024597 526.0 116.355301 220.0 130.065796 216.0 155.418304 215.0 160.416 222.0 161.045502 368.0 194.306702 225.0 195.333099 215.0 211.633698 240.0 218.062302 256.0 218.518906 244.0 268.002106 217.0 291.198792 226.0 319.8414 266.0 349.81369 263.0 450.689514 244.0 470.636597 264.0 521.110718 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339520 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 153.0161 Da; putative annotation: N/A; putative formula: C7H8NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339520 SCANS=17981 59.014 22.0 68.780296 11.0 87.009003 16.0 88.452003 11.0 111.008797 11.0 123.542503 11.0 124.040199 14.0 132.017197 12.0 152.699905 10.0 161.097198 18.0 202.068604 11.0 202.078796 999.0 203.082504 105.0 205.123306 16.0 223.097198 15.0 249.076904 16.0 267.087311 13.0 304.250702 10.0 309.118103 42.0 311.078094 23.0 311.114288 34.0 337.057495 11.0 355.067413 120.0 355.103607 239.0 355.139709 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339521 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 152.0106 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:5243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339521 SCANS=17982 61.074501 58.0 67.4431 53.0 69.034103 80.0 74.174599 56.0 83.298401 62.0 90.000198 58.0 99.091103 72.0 113.024498 141.0 116.354897 60.0 125.0243 189.0 157.014099 999.0 168.006393 126.0 169.013794 494.0 175.024796 62.0 185.093201 87.0 211.024796 213.0 223.024597 290.0 241.035202 661.0 242.038803 80.0 256.080505 65.0 261.446686 68.0 262.841095 74.0 271.046295 89.0 274.040894 200.0 298.310211 68.0 329.088409 70.0 331.066803 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339522 PEPMASS=1091.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 912.509 Da; putative annotation: N/A; putative formula: C61H64N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339522 SCANS=17983 81.033997 13.0 83.013 36.0 85.028503 193.0 87.007797 34.0 89.023399 625.0 89.029701 17.0 95.012901 114.0 97.028702 38.0 98.166702 39.0 99.007599 23.0 101.023399 401.0 112.015503 15.0 113.015701 11.0 113.023499 524.0 116.927101 16.0 119.033897 126.0 125.024002 52.0 131.034103 84.0 142.025803 62.0 143.034103 128.0 149.044907 68.0 155.034897 18.0 161.044907 324.0 167.033096 14.0 179.055801 92.0 217.071503 13.0 225.123001 21.0 394.920685 12.0 418.616394 14.0 523.384216 52.0 589.411682 27.0 663.226929 15.0 721.455688 188.0 731.394226 16.0 733.452271 60.0 751.467712 43.0 756.630981 12.0 876.567688 14.0 883.507629 999.0 883.713684 22.0 893.449585 28.0 1045.558472 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339523 PEPMASS=541.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305181 Harman (delta mass: 360.1677 Da; putative annotation: N/A; putative formula: C13H25N6O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339523 SCANS=17984 56.384701 11.0 57.405201 13.0 96.950401 11.0 123.044701 15.0 150.871506 12.0 151.038605 13.0 157.547897 12.0 160.841797 20.0 161.060104 12.0 162.838104 34.0 165.054901 23.0 166.062805 372.0 167.070801 74.0 179.069794 50.0 181.067902 23.0 181.086395 999.0 181.105194 25.0 182.091095 18.0 182.429703 10.0 214.8685 11.0 224.973907 27.0 361.165009 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339524 PEPMASS=526.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 347.1845 Da; putative annotation: N/A; putative formula: C18H25N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:6626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339524 SCANS=17985 103.056099 15.0 129.108704 17.0 147.043396 73.0 160.8367 12.0 160.846695 28.0 164.072601 155.0 185.123901 15.0 186.111801 20.0 186.128601 89.0 197.085602 11.0 197.139099 11.0 199.112793 16.0 233.163696 103.0 259.146698 42.0 267.105499 12.0 277.15271 146.0 290.16629 19.0 290.185791 54.0 303.122009 33.0 303.145386 13.0 334.173187 102.0 334.187286 21.0 346.177185 31.0 349.177399 21.0 364.19101 435.0 388.191986 29.0 406.19809 248.0 418.055511 31.0 418.073914 11.0 418.091003 54.0 418.195587 84.0 436.208099 999.0 448.197815 71.0 454.059296 16.0 460.200104 16.0 460.221313 32.0 466.222198 48.0 478.219208 33.0 490.019012 17.0 490.047089 33.0 490.237701 33.0 508.224609 76.0 508.264404 25.0 526.196594 13.0 526.240784 291.0 526.273315 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339525 PEPMASS=191.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETATE (delta mass: 16.9621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048167TP84_3Philic_P3b12_01_14238:scan:8887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339525 SCANS=17986 23.070601 61.0 25.1492 61.0 25.723101 61.0 41.083302 61.0 44.694801 61.0 45.577202 55.0 45.829399 55.0 46.179901 55.0 46.452 55.0 46.751999 55.0 48.543301 55.0 48.559799 55.0 49.130901 55.0 49.171902 55.0 49.257301 61.0 50.5322 55.0 50.847198 55.0 50.965599 55.0 51.002899 55.0 51.497299 55.0 52.3423 55.0 52.981201 55.0 53.638901 55.0 54.333401 55.0 56.272598 55.0 56.602699 55.0 58.619202 55.0 58.766899 55.0 58.814201 55.0 59.779301 55.0 60.5639 55.0 67.062698 55.0 73.793404 55.0 74.168602 55.0 74.355202 55.0 75.017601 55.0 75.180603 55.0 76.809097 55.0 76.973999 238.0 77.128098 55.0 98.211502 61.0 105.680099 61.0 119.697701 67.0 140.637299 61.0 146.291504 116.0 147.032104 999.0 148.050095 256.0 174.061005 305.0 175.7258 85.0 190.9673 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339526 PEPMASS=447.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 43.9909 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8218:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339526 SCANS=17987 122.0373 56.0 154.022903 38.0 161.062698 35.0 191.074005 60.0 205.080597 33.0 207.111298 75.0 313.138702 49.0 316.131592 58.0 328.136993 189.0 343.154999 999.0 361.151886 143.0 388.153687 150.0 403.171112 309.0 446.210297 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339527 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339527 SCANS=17988 59.013302 524.0 59.013802 726.0 59.014198 634.0 59.014599 372.0 71.012901 337.0 71.013496 485.0 71.014099 431.0 85.029099 337.0 87.007004 417.0 87.007797 735.0 87.008499 999.0 87.0093 828.0 87.010101 489.0 89.023499 490.0 89.0243 672.0 89.025101 558.0 145.048294 401.0 145.050003 571.0 145.051605 490.0 150.997604 368.0 150.999298 529.0 151.001099 482.0 159.065201 476.0 159.067001 459.0 161.043396 420.0 161.045303 544.0 161.047195 416.0 175.072205 365.0 175.074402 619.0 175.076599 751.0 175.078796 531.0 190.984406 417.0 190.986893 514.0 190.989395 374.0 218.105301 355.0 218.108307 625.0 218.111404 854.0 218.114395 716.0 218.117493 421.0 219.060593 379.0 219.063705 672.0 219.066803 802.0 219.069794 540.0 219.082108 396.0 219.085205 645.0 219.088303 631.0 219.0914 367.0 219.119003 429.0 219.122101 598.0 219.125198 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339528 PEPMASS=411.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 218.0947 Da; putative annotation: N/A; putative formula: C6H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339528 SCANS=17989 59.012402 789.0 62.363098 167.0 62.919601 184.0 71.012299 518.0 72.991699 503.0 75.007301 430.0 80.259903 186.0 85.028099 629.0 87.007301 240.0 95.012199 259.0 97.0382 197.0 113.023102 999.0 146.701004 213.0 199.2323 207.0 216.419998 264.0 217.087097 518.0 231.123306 245.0 235.096893 522.0 261.727814 222.0 344.093414 206.0 411.129486 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339529 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 312.1364 Da; putative annotation: N/A; putative formula: C19H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339529 SCANS=17990 50.519699 52.0 52.337002 58.0 56.902901 82.0 56.9846 61.0 59.012199 608.0 66.898697 67.0 71.0121 307.0 73.027901 98.0 73.830498 69.0 85.028099 115.0 89.022797 113.0 101.022697 353.0 110.084999 77.0 131.033401 95.0 141.985504 73.0 160.051605 307.0 175.075302 130.0 189.302704 78.0 189.338699 69.0 250.632996 84.0 329.139313 999.0 348.620697 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339530 PEPMASS=993.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 832.4378 Da; putative annotation: N/A; putative formula: C45H64N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339530 SCANS=17991 71.009003 51.0 71.012497 737.0 72.991699 96.0 73.028 171.0 74.954399 41.0 75.0075 435.0 78.957703 144.0 81.033302 43.0 83.012398 110.0 85.028198 887.0 87.007401 239.0 89.018097 56.0 89.023201 621.0 91.797501 61.0 92.926804 55.0 95.012604 192.0 96.959 189.0 96.968399 195.0 99.0075 584.0 99.044296 57.0 101.023201 742.0 103.038597 268.0 106.3936 42.0 112.015198 66.0 113.023201 710.0 115.002502 42.0 115.039101 99.0 119.033798 195.0 128.0345 74.0 131.033493 350.0 135.043793 106.0 139.002701 120.0 143.034195 375.0 145.048904 68.0 157.013306 124.0 161.0233 62.0 161.044296 108.0 163.060104 175.0 205.070602 368.0 408.299988 47.0 425.339905 51.0 473.365112 57.0 588.728088 48.0 631.388123 73.0 670.527588 43.0 736.145386 46.0 918.09082 49.0 918.637329 58.0 957.507202 999.0 958.506714 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339531 PEPMASS=749.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 570.1801 Da; putative annotation: N/A; putative formula: C25H35N2O9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339531 SCANS=17992 55.264599 209.0 55.738998 248.0 59.013401 825.0 62.193199 210.0 71.013496 644.0 71.097504 221.0 85.138 250.0 89.0243 999.0 100.147903 246.0 101.0243 771.0 113.024399 910.0 143.034607 788.0 158.492798 270.0 166.2146 277.0 179.056396 322.0 203.331207 269.0 228.424896 233.0 230.534195 252.0 295.120209 248.0 476.957214 291.0 494.370392 277.0 536.115417 274.0 593.623779 269.0 663.084595 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339532 PEPMASS=753.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 160.1092 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339532 SCANS=17993 57.242401 62.0 59.013199 117.0 65.614502 68.0 68.994904 128.0 71.0131 109.0 73.029198 57.0 78.958603 66.0 80.290199 75.0 85.029602 68.0 99.791397 68.0 101.023399 101.0 112.985901 109.0 113.097702 84.0 115.621597 73.0 125.025703 82.0 159.007202 588.0 159.102295 643.0 232.689301 74.0 248.375305 76.0 284.302887 78.0 299.16571 608.0 461.211212 159.0 593.266602 999.0 628.703003 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339533 PEPMASS=604.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 425.8165 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339533 SCANS=17994 51.532101 169.0 52.464699 175.0 55.1003 176.0 59.013 609.0 71.013 399.0 79.931 169.0 85.0289 253.0 87.007698 191.0 89.023697 538.0 101.023499 300.0 112.984802 614.0 113.023399 389.0 119.034302 451.0 161.045303 299.0 179.056107 387.0 182.537094 199.0 200.103195 198.0 201.087006 939.0 220.043304 999.0 220.745605 205.0 221.066498 274.0 228.6978 203.0 257.052002 195.0 302.137207 373.0 545.176819 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339534 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 162.0538 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:6355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339534 SCANS=17995 55.019901 171.0 57.033298 171.0 59.010502 999.0 61.985802 599.0 62.106499 171.0 71.009201 599.0 81.029701 171.0 85.027397 171.0 89.019302 799.0 95.005501 200.0 101.022499 400.0 108.9851 171.0 109.985001 171.0 113.021301 200.0 116.061096 200.0 119.0308 400.0 119.835602 171.0 123.0009 171.0 126.011803 171.0 131.035095 200.0 136.041901 171.0 141.020798 171.0 146.992401 171.0 149.068298 171.0 159.023605 171.0 161.037903 200.0 167.004395 171.0 176.0224 171.0 179.052307 200.0 180.0466 171.0 189.961105 171.0 222.150497 171.0 234.283096 171.0 248.977402 171.0 257.184814 171.0 258.925415 200.0 278.176392 171.0 280.911499 200.0 281.250793 400.0 282.010315 171.0 282.74469 171.0 283.631592 171.0 313.014008 171.0 340.967896 171.0 341.172913 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339535 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 116.0103 Da; putative annotation: Malic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339535 SCANS=17996 51.818802 104.0 52.716999 97.0 55.017799 114.0 55.624901 99.0 56.632401 97.0 58.7621 104.0 59.012699 733.0 61.1576 100.0 61.987202 391.0 61.992401 119.0 63.715599 120.0 66.433502 120.0 69.033401 166.0 70.684998 110.0 71.012703 999.0 71.166496 94.0 72.991898 450.0 73.028198 276.0 75.007599 444.0 75.688499 106.0 83.012497 270.0 85.028297 151.0 87.0075 531.0 89.023102 129.0 99.0075 609.0 101.0233 126.0 107.152901 97.0 111.0075 381.0 112.986801 166.0 113.023102 148.0 115.002502 845.0 117.017998 149.0 127.002296 157.0 129.017899 458.0 142.997299 348.0 146.338303 112.0 149.965897 99.0 158.9496 115.0 174.003601 121.0 176.970901 115.0 189.721603 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339536 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 86.0366 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:3998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339536 SCANS=17997 56.5723 77.0 57.756302 84.0 59.013199 253.0 61.1394 86.0 70.363998 91.0 71.013397 181.0 81.827003 101.0 85.029297 143.0 89.0242 271.0 93.648399 82.0 94.951897 79.0 94.955101 104.0 103.040001 616.0 112.985603 155.0 119.035301 120.0 135.031799 113.0 137.940796 101.0 179.034897 163.0 186.694595 86.0 205.947495 105.0 209.8116 98.0 223.025299 104.0 265.09259 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339537 PEPMASS=441.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 262.0222 Da; putative annotation: N/A; putative formula: C11H6N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_16_HILICneg:scan:13963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339537 SCANS=17998 42.136101 201.0 59.014301 679.0 71.014297 295.0 73.2537 166.0 89.025002 721.0 101.024803 503.0 116.277496 170.0 117.246399 174.0 118.970398 284.0 119.035202 328.0 143.035995 218.0 179.057602 461.0 383.119385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339538 PEPMASS=589.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 410.2299 Da; putative annotation: N/A; putative formula: C22H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:12210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339538 SCANS=17999 53.336899 65.0 57.111698 67.0 57.822102 78.0 59.013 513.0 62.641998 73.0 68.762901 81.0 71.0131 999.0 73.028801 271.0 75.008003 91.0 80.964699 109.0 85.028999 273.0 89.024002 921.0 91.244003 87.0 99.008598 87.0 101.0242 750.0 103.4646 95.0 107.324203 80.0 112.649696 75.0 112.985497 441.0 113.0243 430.0 115.25 72.0 119.034897 171.0 119.297096 107.0 123.242599 85.0 125.000198 78.0 125.024399 128.0 131.035004 134.0 132.099594 86.0 137.0242 145.0 143.034698 91.0 149.045303 116.0 149.805893 77.0 159.102905 105.0 161.045593 282.0 231.553406 89.0 248.960495 141.0 249.149902 473.0 250.152893 166.0 250.388306 89.0 272.347687 79.0 273.910706 99.0 288.333496 80.0 290.20929 81.0 291.2836 83.0 370.302795 102.0 543.280823 167.0 544.282776 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339539 PEPMASS=355.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339539 SCANS=18000 53.580502 89.0 57.876999 103.0 58.212799 102.0 59.013302 412.0 73.324699 99.0 74.286797 89.0 75.0084 356.0 81.674698 100.0 83.050003 743.0 99.045197 143.0 109.584602 95.0 124.143402 92.0 124.7621 126.0 125.097397 188.0 142.794601 97.0 149.061096 433.0 185.117294 122.0 189.092407 999.0 199.005997 118.0 208.672394 116.0 293.212891 231.0 295.135101 401.0 296.011902 115.0 297.244202 213.0 311.224609 217.0 355.155609 236.0 355.196686 656.0 355.251495 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339540 PEPMASS=226.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 43.9904 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S2_W1:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339540 SCANS=18001 59.014599 16.0 61.988201 246.0 87.010002 107.0 94.063797 20.0 96.044601 89.0 107.037903 122.0 121.051498 99.0 121.063301 27.0 122.060303 914.0 123.030602 31.0 136.038101 36.0 138.054993 291.0 149.048798 170.0 164.071106 999.0 166.048096 18.0 182.076004 84.0 208.061798 353.0 226.069199 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339541 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339541 SCANS=18002 59.012798 518.0 71.012703 708.0 74.758904 157.0 78.481499 147.0 85.028603 309.0 87.007599 749.0 89.023399 402.0 90.932404 299.0 101.023201 273.0 103.002296 443.0 111.844704 160.0 113.023003 388.0 124.352699 160.0 127.345596 162.0 129.018097 168.0 144.368195 156.0 144.9655 203.0 147.0289 999.0 149.043503 261.0 156.016006 169.0 162.892197 585.0 188.656799 156.0 188.970795 158.0 222.669998 257.0 235.045593 459.0 235.080505 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339542 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 678.2225 Da; putative annotation: N/A; putative formula: C49H31N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339542 SCANS=18003 59.012798 439.0 71.012703 513.0 73.028603 340.0 82.646599 201.0 89.023399 537.0 101.023201 793.0 113.023201 813.0 116.023598 209.0 119.033798 268.0 128.034393 315.0 131.0336 264.0 151.985397 249.0 161.045303 999.0 179.055298 493.0 192.702805 208.0 302.845703 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339543 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 176.0319 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:9077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339543 SCANS=18004 59.013 202.0 69.406998 55.0 69.904099 56.0 71.013 133.0 78.055199 76.0 83.049599 111.0 86.232697 65.0 89.023903 138.0 90.243202 66.0 91.913696 143.0 109.029404 97.0 112.985603 83.0 121.029198 336.0 121.861702 65.0 124.797401 72.0 125.024498 128.0 128.695694 68.0 149.0242 168.0 150.032104 370.0 151.003998 81.0 151.035004 71.0 151.040298 79.0 165.055603 283.0 169.014206 254.0 180.985306 77.0 187.076996 66.0 200.1577 67.0 201.055603 387.0 202.058807 94.0 216.718201 70.0 218.058502 526.0 225.113098 220.0 233.082199 255.0 234.085098 99.0 242.942093 68.0 244.780594 75.0 264.623901 72.0 299.990906 146.0 300.028015 98.0 300.999207 212.0 311.128998 353.0 322.98111 181.0 340.095215 287.0 341.099213 114.0 355.118591 999.0 356.122711 178.0 505.170105 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339544 PEPMASS=513.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 364.2095 Da; putative annotation: N/A; putative formula: C17H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:9552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339544 SCANS=18005 50.825699 87.0 59.013 442.0 70.724899 91.0 71.0131 510.0 73.028702 191.0 83.013298 126.0 85.0289 237.0 89.023804 480.0 91.912598 271.0 91.915199 117.0 97.110199 104.0 101.024101 648.0 112.750099 102.0 113.024498 293.0 118.558296 91.0 119.9058 97.0 123.008797 136.0 125.024399 360.0 130.230301 113.0 131.034897 391.0 131.092102 101.0 137.096802 101.0 143.095795 98.0 150.886093 99.0 151.003296 145.0 155.107498 419.0 161.045502 167.0 164.551498 97.0 169.013901 999.0 169.123703 104.0 174.955994 662.0 199.097305 792.0 206.678894 96.0 207.861496 94.0 219.596497 113.0 240.155304 115.0 241.108398 224.0 242.942993 180.0 247.924103 137.0 256.958313 119.0 269.837189 105.0 300.027405 315.0 301.0354 332.0 307.083099 107.0 315.015411 185.0 335.207886 190.0 447.061798 102.0 447.093414 310.0 467.248413 352.0 498.46109 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339545 PEPMASS=277.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0337 Da; putative annotation: N/A; putative formula: C5H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339545 SCANS=18006 36.964401 214.0 41.998798 214.0 44.996899 214.0 51.0205 214.0 57.032299 214.0 59.013699 500.0 61.983501 214.0 71.007698 250.0 72.990799 500.0 77.046204 214.0 84.015099 214.0 85.028 999.0 86.254501 214.0 87.007896 214.0 88.005699 214.0 95.014099 250.0 101.0242 214.0 111.051903 214.0 113.025803 749.0 117.032097 214.0 127.039001 214.0 139.037796 214.0 151.035095 214.0 156.992706 214.0 170.086502 214.0 192.985001 214.0 205.088104 214.0 214.909805 214.0 217.053696 250.0 222.996796 214.0 232.993195 214.0 240.906296 214.0 241.109207 214.0 258.919189 250.0 277.171906 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339546 PEPMASS=1035.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 874.2785 Da; putative annotation: N/A; putative formula: C42H50N8O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339546 SCANS=18007 73.028099 82.0 83.012199 31.0 85.028 138.0 87.007401 121.0 89.023003 999.0 91.796097 19.0 91.802399 24.0 95.012199 56.0 97.028 75.0 99.0075 60.0 101.023003 852.0 111.007103 16.0 113.023003 597.0 113.031097 22.0 115.038597 17.0 119.0336 495.0 125.023102 254.0 131.033707 129.0 139.038696 18.0 141.017593 20.0 143.033707 200.0 149.044495 59.0 161.044403 367.0 167.033401 23.0 179.032303 13.0 179.054993 945.0 180.058502 21.0 185.044601 25.0 203.055893 13.0 221.065994 712.0 245.066406 26.0 249.061401 27.0 263.077301 91.0 281.087402 35.0 305.085999 21.0 323.09729 84.0 341.107697 80.0 365.109711 27.0 383.119202 602.0 407.118988 18.0 443.139404 21.0 485.150391 30.0 503.165192 17.0 545.172119 290.0 546.173401 13.0 665.207214 18.0 707.223816 119.0 869.270813 24.0 919.624329 14.0 989.308594 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339547 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 252.0999 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:8384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339547 SCANS=18008 50.7785 69.0 51.465401 75.0 57.215 78.0 57.457001 77.0 59.013 477.0 63.500801 71.0 63.577301 72.0 71.0131 464.0 74.115898 82.0 74.442001 72.0 76.027802 73.0 85.028999 107.0 89.023903 999.0 91.913696 170.0 93.9011 89.0 99.744904 80.0 100.163696 89.0 101.362701 89.0 104.373596 84.0 112.985703 143.0 125.024101 227.0 137.025101 94.0 139.113205 88.0 142.204193 98.0 149.045395 285.0 149.995499 136.0 152.071594 135.0 165.055603 217.0 168.006195 124.0 169.014297 280.0 191.071396 105.0 206.046005 127.0 217.087097 165.0 243.793793 86.0 261.004211 103.0 279.630096 89.0 288.809692 83.0 315.050598 106.0 339.123505 140.0 357.135193 137.0 374.81781 100.0 401.015015 179.0 401.109192 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339548 PEPMASS=416.778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 214.6908 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_5:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339548 SCANS=18009 65.009003 79.0 70.992401 84.0 73.387802 93.0 107.494904 92.0 127.154999 97.0 154.929199 93.0 173.413895 96.0 202.078796 999.0 205.851303 86.0 291.449707 86.0 328.7966 89.0 344.793915 198.0 370.77359 119.0 372.795288 100.0 372.872711 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339549 PEPMASS=333.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 154.0208 Da; putative annotation: N/A; putative formula: C14H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339549 SCANS=18010 59.0131 140.0 64.8479 50.0 64.973099 55.0 65.646797 51.0 71.013298 196.0 72.228798 51.0 83.013298 49.0 85.029099 191.0 89.0242 264.0 101.0243 143.0 113.024399 91.0 115.563301 64.0 119.034599 98.0 127.0765 155.0 131.118195 58.0 150.056793 70.0 163.102097 68.0 171.065796 203.0 179.055695 340.0 313.688812 61.0 315.11911 65.0 326.285889 58.0 333.076385 999.0 333.157013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339550 PEPMASS=224.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 59.0083 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_14:scan:6018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339550 SCANS=18011 57.033501 11.0 59.0126 13.0 71.012703 19.0 72.991997 200.0 75.007698 62.0 81.033501 90.0 82.036697 12.0 85.028397 140.0 87.007698 45.0 89.023399 12.0 97.028297 12.0 99.007599 148.0 99.044098 11.0 100.011002 11.0 101.0233 11.0 109.015999 21.0 111.0075 13.0 113.0233 71.0 117.018204 62.0 125.0233 631.0 125.045601 12.0 126.026703 87.0 129.018204 547.0 130.021606 56.0 131.033798 15.0 143.033798 103.0 144.037292 12.0 147.028793 367.0 148.032104 49.0 161.044693 30.0 169.013306 23.0 205.0345 417.0 206.037994 72.0 223.045105 999.0 223.0979 17.0 224.048599 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339551 PEPMASS=354.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 161.0257 Da; putative annotation: N/A; putative formula: C4H7N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339551 SCANS=18012 56.8111 79.0 57.761002 87.0 59.0131 276.0 71.013298 332.0 72.992401 193.0 73.0289 167.0 80.964897 216.0 82.960403 85.0 85.028999 93.0 86.426903 79.0 89.0242 270.0 91.9142 104.0 92.255096 87.0 93.034302 104.0 99.0084 862.0 101.024101 447.0 105.803299 99.0 111.008797 117.0 111.045197 162.0 112.443199 96.0 113.024597 257.0 115.000198 81.0 119.0355 106.0 128.035797 113.0 131.035004 184.0 135.029694 415.0 141.963303 78.0 143.046402 197.0 146.2677 97.0 151.492401 81.0 157.014404 81.0 161.008896 999.0 162.012802 170.0 163.024994 238.0 173.045395 498.0 174.048706 139.0 175.024796 264.0 179.046204 143.0 179.056396 81.0 184.881302 78.0 191.056 593.0 193.036407 103.0 210.088699 130.0 210.716599 84.0 217.449997 93.0 225.019104 261.0 305.105988 80.0 310.013092 90.0 322.357605 97.0 354.062805 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339552 PEPMASS=132.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 21.9832 Da; putative annotation: N/A; putative formula: C2H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048154TP36_2Philic_P3A11_01_14249:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339552 SCANS=18013 16.5128 36.0 17.326099 32.0 17.7005 32.0 18.5285 32.0 18.859301 32.0 19.7952 36.0 24.8934 32.0 37.422901 36.0 40.018902 239.0 40.953201 36.0 41.002701 203.0 41.9981 999.0 42.363998 93.0 44.956799 32.0 45.719799 32.0 45.975601 32.0 46.0924 32.0 46.867199 36.0 47.297699 32.0 47.825298 32.0 48.3041 36.0 48.443699 32.0 48.808498 32.0 50.869202 32.0 50.936901 32.0 51.6455 36.0 52.174999 32.0 52.624599 32.0 64.006897 257.0 64.290497 64.0 66.018997 153.0 66.453796 36.0 71.369904 39.0 74.653297 39.0 75.009003 136.0 89.013901 200.0 89.170998 132.0 90.009598 96.0 91.444504 36.0 92.025497 239.0 93.010399 243.0 93.469498 64.0 97.277802 36.0 101.264801 36.0 102.012398 385.0 102.398003 43.0 105.726303 121.0 112.930603 46.0 117.725098 36.0 127.593597 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339553 PEPMASS=173.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 31.0131 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0111_1:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339553 SCANS=18014 60.974098 24.0 68.012802 22.0 71.012604 14.0 72.974098 999.0 72.985497 12.0 73.973602 18.0 73.977402 48.0 74.969803 68.0 85.028198 10.0 98.023499 66.0 99.985001 66.0 111.0075 41.0 114.984703 10.0 130.065002 13.0 141.995697 630.0 142.999207 95.0 143.991501 54.0 144.044006 18.0 172.0065 79.0 172.039505 18.0 173.009796 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339554 PEPMASS=515.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 258.1542 Da; putative annotation: N/A; putative formula: C17H23P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_RE3_01_3173:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339554 SCANS=18015 151.353897 33.0 185.120804 42.0 186.121201 42.0 196.139099 55.0 211.141907 66.0 213.148895 344.0 214.153503 45.0 215.154205 40.0 215.173294 41.0 257.080292 28.0 257.139191 999.0 258.143005 113.0 259.157501 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339555 PEPMASS=912.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 743.5602 Da; putative annotation: N/A; putative formula: C47H73N3O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC12:scan:23384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339555 SCANS=18016 151.038193 771.0 706.696411 474.0 866.593201 297.0 866.593201 356.0 866.597778 432.0 866.597778 539.0 866.597778 712.0 866.602478 999.0 866.705383 124.0 866.733521 871.0 867.585022 467.0 867.594421 422.0 867.598999 449.0 867.603699 463.0 868.465027 449.0 868.60083 346.0 868.75531 449.0 869.116028 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339556 PEPMASS=225.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 115.0726 Da; putative annotation: N/A; putative formula: H5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:7907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339556 SCANS=18017 81.023399 116.0 109.016899 522.0 110.0233 643.0 111.0308 204.0 181.102997 999.0 181.118103 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339557 PEPMASS=232.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:6404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339557 SCANS=18018 92.024597 210.0 116.054298 236.0 128.048996 248.0 130.063202 999.0 140.052505 389.0 142.067093 979.0 158.061203 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339558 PEPMASS=591.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 250.1947 Da; putative annotation: N/A; putative formula: C2H18N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339558 SCANS=18019 55.2812 189.0 59.013 647.0 68.585602 219.0 71.013 516.0 78.673203 229.0 87.007896 292.0 89.023499 579.0 101.023804 999.0 101.059898 508.0 113.024002 360.0 115.075798 549.0 116.162498 230.0 126.988098 336.0 128.735199 237.0 143.034698 248.0 144.6194 191.0 147.379105 215.0 161.045197 410.0 163.060806 235.0 164.1707 230.0 195.014801 426.0 201.562607 217.0 202.055893 246.0 216.295197 233.0 243.036804 535.0 303.49469 395.0 303.512787 590.0 323.098389 270.0 341.109711 588.0 399.238586 435.0 419.549103 242.0 425.165802 282.0 439.183685 336.0 505.002106 272.0 545.298584 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339559 PEPMASS=616.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 249.1434 Da; putative annotation: N/A; putative formula: C8H19N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_2_NEG_C18:scan:13203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339559 SCANS=18020 50.329201 67.0 58.717999 71.0 69.075401 73.0 70.324501 69.0 96.959801 321.0 178.285995 252.0 215.948395 69.0 265.14859 999.0 266.1521 744.0 279.483887 75.0 308.919006 77.0 616.264404 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339560 PEPMASS=461.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 286.1202 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339560 SCANS=18021 57.033199 96.0 59.012402 633.0 59.8591 59.0 63.345901 53.0 71.012299 443.0 75.007202 439.0 82.335899 69.0 85.027901 909.0 87.007301 251.0 89.022903 161.0 91.791298 78.0 95.012398 247.0 99.007301 358.0 102.680099 72.0 113.022797 847.0 115.001801 97.0 117.018097 211.0 122.983002 86.0 142.679794 65.0 149.059494 355.0 175.023895 165.0 218.988297 159.0 238.995804 175.0 239.764297 73.0 240.304398 70.0 241.123001 999.0 267.102814 279.0 283.122711 74.0 285.113495 854.0 285.171387 140.0 303.115601 67.0 415.128906 68.0 441.112091 95.0 461.143707 864.0 461.199707 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339561 PEPMASS=657.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 312.0475 Da; putative annotation: N/A; putative formula: C18H8N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:9215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339561 SCANS=18022 55.053699 154.0 58.153801 138.0 59.0131 166.0 59.245998 142.0 61.384701 164.0 65.086197 168.0 69.065399 151.0 69.915001 168.0 71.350304 151.0 75.653999 191.0 84.045403 169.0 85.439499 149.0 89.024101 293.0 89.410797 166.0 93.551399 171.0 112.985497 369.0 116.926903 200.0 121.029297 262.0 128.527893 173.0 136.753204 160.0 149.060501 159.0 164.563004 179.0 165.055695 423.0 166.262695 192.0 169.014206 305.0 179.070999 999.0 193.576599 177.0 205.088104 178.0 213.055893 211.0 229.955307 184.0 245.748993 194.0 246.443298 165.0 277.740204 193.0 300.998688 298.0 325.107513 321.0 327.124207 546.0 328.3078 198.0 329.140503 414.0 357.639313 195.0 500.434113 228.0 504.775208 190.0 519.714111 200.0 593.706116 175.0 597.794983 180.0 617.567078 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339562 PEPMASS=398.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 249.0863 Da; putative annotation: N/A; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339562 SCANS=18023 54.942799 19.0 59.012299 123.0 71.012398 209.0 73.028 27.0 75.007004 31.0 79.910301 18.0 80.963799 43.0 83.012497 81.0 85.028099 47.0 87.545403 24.0 89.023102 565.0 89.076599 20.0 92.661003 29.0 93.5625 20.0 97.823196 23.0 99.007599 33.0 100.039497 26.0 101.023102 999.0 101.424896 24.0 101.903099 23.0 105.284302 20.0 113.023399 135.0 116.070602 358.0 119.033699 144.0 129.018707 28.0 131.033997 392.0 142.050095 107.0 144.065796 23.0 149.044403 293.0 191.055695 627.0 202.071701 84.0 233.067398 52.0 352.125305 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339563 PEPMASS=441.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 73.9896 Da; putative annotation: N/A; putative formula: C4H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_008:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339563 SCANS=18024 57.0341 385.0 59.012798 786.0 71.013 468.0 72.991898 999.0 75.007599 385.0 85.028503 569.0 87.007599 547.0 97.028603 291.0 99.006798 270.0 107.050301 310.0 113.023697 325.0 116.928001 275.0 127.039902 267.0 135.080093 312.0 165.263107 304.0 166.397797 246.0 203.105499 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339564 PEPMASS=1071.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 892.4596 Da; putative annotation: N/A; putative formula: C47H60N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339564 SCANS=18025 83.012604 24.0 85.028397 118.0 87.0075 17.0 89.023399 483.0 89.0299 17.0 95.012703 60.0 97.028503 33.0 97.053101 43.0 99.007797 12.0 101.023399 311.0 113.023399 442.0 115.059502 10.0 119.034203 106.0 125.023399 39.0 131.034195 63.0 142.026199 48.0 143.034302 114.0 149.0448 47.0 155.0345 13.0 161.044907 290.0 179.055298 88.0 223.022003 19.0 223.044907 14.0 323.096893 12.0 417.335602 11.0 513.361511 51.0 579.389221 21.0 693.419983 22.0 711.434204 145.0 723.428528 47.0 741.442993 25.0 873.486328 999.0 1035.540649 305.0 1049.583496 11.0 1071.512329 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339565 PEPMASS=1035.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 874.4894 Da; putative annotation: N/A; putative formula: C53H62N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339565 SCANS=18026 72.992203 27.0 73.028297 45.0 83.012604 60.0 85.028503 278.0 87.007698 57.0 88.055 23.0 89.023399 999.0 89.0298 40.0 91.817596 24.0 95.012802 152.0 97.028198 92.0 97.053398 34.0 99.0075 43.0 99.792801 26.0 101.023399 731.0 113.023399 882.0 113.032402 46.0 119.034203 170.0 125.023499 80.0 131.033905 88.0 142.026199 91.0 143.033798 226.0 149.044495 100.0 149.5923 26.0 161.030807 33.0 161.044998 478.0 161.059296 16.0 161.357498 22.0 179.055298 124.0 222.903793 86.0 240.370697 24.0 267.577789 30.0 336.354004 23.0 358.732788 29.0 417.337494 35.0 513.358826 120.0 579.391602 43.0 693.424072 32.0 711.433289 270.0 723.432312 66.0 741.441772 44.0 873.487183 947.0 1035.531982 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339566 PEPMASS=1063.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 884.5075 Da; putative annotation: N/A; putative formula: C53H72O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339566 SCANS=18027 79.057404 42.0 85.028397 287.0 87.007301 54.0 89.023399 999.0 95.012802 154.0 97.028297 84.0 97.792 51.0 101.0233 602.0 102.667999 41.0 113.023499 758.0 113.742996 41.0 119.033997 182.0 125.023399 78.0 131.034302 101.0 142.026596 86.0 143.034393 197.0 149.044998 111.0 161.044495 406.0 179.055405 115.0 219.7146 87.0 219.740799 141.0 303.135498 48.0 445.36261 42.0 541.390076 86.0 611.486084 39.0 655.631714 45.0 739.467896 229.0 751.460083 54.0 769.471375 81.0 901.517212 986.0 1063.553955 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339567 PEPMASS=725.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 264.0842 Da; putative annotation: N/A; putative formula: C10H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H9:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339567 SCANS=18028 59.013302 335.0 99.445801 264.0 101.0242 366.0 125.025703 235.0 158.343597 293.0 188.136093 227.0 247.890701 234.0 252.941803 244.0 283.510315 223.0 299.165588 999.0 461.217987 315.0 481.761993 284.0 619.328613 326.0 725.297974 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339568 PEPMASS=329.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 45.9984 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3D_neg:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339568 SCANS=18029 59.012798 24.0 99.080597 29.0 111.0802 23.0 112.9842 40.0 113.0961 53.0 129.091095 38.0 130.992004 20.0 141.090897 21.0 143.106705 22.0 157.085495 22.0 161.096603 22.0 175.074997 31.0 181.121902 20.0 187.096405 53.0 199.133606 50.0 211.134201 49.0 216.988998 19.0 221.064804 33.0 227.144608 19.0 244.984299 31.0 252.1521 27.0 255.175003 59.0 257.191193 114.0 258.194214 23.0 267.142609 22.0 267.1745 118.0 268.179413 26.0 268.984406 23.0 269.19101 36.0 283.17041 648.0 284.173401 136.0 285.149811 27.0 285.185394 181.0 286.188599 28.0 287.165192 28.0 287.200012 26.0 288.992615 21.0 290.987305 45.0 301.181 222.0 302.185486 36.0 310.988495 23.0 311.165405 463.0 311.223694 68.0 312.167908 133.0 312.226715 23.0 313.179688 41.0 328.988586 33.0 329.138885 37.0 329.17691 535.0 329.233887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339569 PEPMASS=381.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 202.0835 Da; putative annotation: N/A; putative formula: C9H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339569 SCANS=18030 57.0331 814.0 59.012402 999.0 59.076199 93.0 63.359402 109.0 71.012299 228.0 85.028 105.0 89.0224 122.0 89.678101 116.0 97.209702 100.0 99.043701 892.0 101.022903 384.0 113.022903 150.0 125.023003 433.0 147.0569 125.0 153.016907 172.0 161.044403 233.0 201.076599 486.0 219.122894 211.0 237.097794 445.0 258.176788 124.0 279.107697 166.0 381.12619 238.0 381.172913 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339570 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 194.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S063:scan:5327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339570 SCANS=18031 108.042397 111.0 119.048103 115.0 119.054298 233.0 121.027 999.0 122.034798 117.0 152.045807 326.0 168.087601 138.0 175.020004 235.0 181.052994 309.0 243.063995 111.0 283.088196 239.0 289.100494 242.0 325.081909 381.0 327.014191 129.0 328.062988 193.0 331.076111 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339571 PEPMASS=493.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 152.053 Da; putative annotation: N/A; putative formula: C6H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8342:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339571 SCANS=18032 73.031998 22.0 85.030502 14.0 93.034599 18.0 95.680901 19.0 101.0261 67.0 113.026299 25.0 119.0355 44.0 119.083801 12.0 125.022903 33.0 137.023102 20.0 143.037003 28.0 143.0569 15.0 155.034805 76.0 160.0168 17.0 161.024902 413.0 167.038101 12.0 172.569397 12.0 173.045898 999.0 173.079102 19.0 177.059204 16.0 179.057205 139.0 180.060699 11.0 185.129196 10.0 189.097504 11.0 221.069901 82.0 237.480103 12.0 239.179398 44.0 250.102905 31.0 275.035889 16.0 283.170898 24.0 323.098694 205.0 327.161804 82.0 335.066711 13.0 383.092194 13.0 439.217499 11.0 485.133911 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339572 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 312.1214 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339572 SCANS=18033 59.013199 250.0 71.0131 246.0 73.029198 46.0 75.008301 10.0 81.034302 15.0 83.013496 19.0 85.028801 32.0 87.008202 11.0 89.0242 471.0 99.008499 72.0 101.024399 206.0 112.985802 15.0 113.024696 69.0 119.034897 42.0 123.045799 181.0 125.0242 49.0 131.035095 139.0 131.070801 59.0 143.035095 13.0 149.0448 269.0 161.024994 12.0 161.045898 20.0 163.039993 11.0 165.093002 15.0 167.0354 999.0 179.055298 20.0 181.051498 29.0 191.035797 208.0 191.055801 57.0 209.046799 78.0 251.077606 12.0 415.161102 118.0 461.127197 115.0 461.191895 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339573 PEPMASS=1087.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 926.2526 Da; putative annotation: N/A; putative formula: C45H55N2O9PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:54:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339573 SCANS=18034 71.014 473.0 73.0298 57.0 78.959503 753.0 81.319298 39.0 83.014603 58.0 85.030197 80.0 89.025101 399.0 96.970497 999.0 97.030098 45.0 101.025497 538.0 105.411102 38.0 113.025703 275.0 119.035797 179.0 125.025101 82.0 143.034897 46.0 161.044601 302.0 161.149597 38.0 179.054504 180.0 221.065903 340.0 323.098389 42.0 333.513214 40.0 341.105103 48.0 349.794586 43.0 383.120392 176.0 394.210693 53.0 425.972992 46.0 553.16687 43.0 648.947998 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339574 PEPMASS=651.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 472.3582 Da; putative annotation: N/A; putative formula: C27H52O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097000_n:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339574 SCANS=18035 50.046398 107.0 59.012299 943.0 71.0121 599.0 78.9571 140.0 89.023003 803.0 91.582001 123.0 96.958603 155.0 101.023003 374.0 105.175003 148.0 112.984299 789.0 113.022903 183.0 119.0336 382.0 132.022797 132.0 179.055298 277.0 224.614395 162.0 227.885803 146.0 262.339691 156.0 265.148193 999.0 266.151398 151.0 311.061188 140.0 311.220886 171.0 325.237915 212.0 351.473511 137.0 631.866028 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339575 PEPMASS=438.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 263.153 Da; putative annotation: N/A; putative formula: C16H17N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339575 SCANS=18036 52.012001 28.0 57.033199 34.0 58.0284 92.0 59.012501 222.0 69.433098 26.0 71.012398 120.0 72.345703 27.0 75.007202 111.0 85.027901 247.0 87.007202 86.0 89.023003 59.0 93.033096 140.0 95.012497 90.0 99.007301 108.0 113.023102 286.0 115.002403 43.0 117.0186 63.0 129.017899 62.0 262.144714 999.0 351.493103 34.0 438.177612 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339576 PEPMASS=486.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 307.8249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098373_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339576 SCANS=18037 52.247398 89.0 55.493698 91.0 59.012299 335.0 61.986801 130.0 64.452202 72.0 71.012199 401.0 72.991501 381.0 73.028099 560.0 75.007202 229.0 81.752403 85.0 82.198898 80.0 83.012299 184.0 85.028099 157.0 89.022903 470.0 93.378098 107.0 96.958603 422.0 101.023102 808.0 106.9217 105.0 111.007797 95.0 112.983704 125.0 113.0233 379.0 119.033203 172.0 124.355301 94.0 129.018402 151.0 145.012894 913.0 145.060394 160.0 159.028397 125.0 161.044998 215.0 176.375504 103.0 179.055206 173.0 212.895798 123.0 218.787796 115.0 248.901398 224.0 260.872986 999.0 276.847992 115.0 306.345703 105.0 318.832306 188.0 402.804901 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339577 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0425 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339577 SCANS=18038 58.289001 62.0 59.012199 334.0 63.4179 59.0 71.012299 432.0 71.638199 68.0 72.475899 62.0 72.991501 133.0 73.028099 162.0 75.007301 84.0 80.963799 90.0 81.033096 84.0 83.012299 86.0 85.028 258.0 87.007103 357.0 89.022598 354.0 97.028 163.0 99.007103 111.0 99.043602 100.0 101.0224 354.0 111.0438 125.0 113.023003 369.0 119.033699 132.0 125.023102 219.0 127.038902 101.0 127.869003 74.0 129.0177 113.0 130.981796 97.0 134.632095 64.0 137.022095 85.0 139.039505 88.0 143.0336 553.0 144.871796 99.0 155.034393 120.0 156.997894 73.0 158.976807 100.0 161.044403 296.0 174.965393 129.0 179.055603 107.0 185.045593 113.0 197.045197 115.0 197.091507 105.0 237.038498 73.0 250.954102 91.0 256.737396 64.0 276.940002 88.0 278.950012 105.0 286.586395 78.0 304.316315 91.0 304.925507 107.0 305.088013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339578 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 156.0424 Da; putative annotation: (-)-Shikimic acid - 30.0 eV; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339578 SCANS=18039 50.481098 43.0 52.3396 44.0 56.709202 58.0 56.736 46.0 57.471401 51.0 58.001701 57.0 59.013302 332.0 63.0737 55.0 63.709599 54.0 66.738098 62.0 69.2034 62.0 69.305603 53.0 71.013397 147.0 85.731201 59.0 89.024101 284.0 93.034302 383.0 101.024399 192.0 101.028 62.0 111.045197 98.0 117.0196 78.0 119.035004 101.0 125.620499 71.0 127.945198 70.0 128.035202 115.0 137.024307 999.0 146.286606 58.0 149.053604 76.0 155.034897 392.0 164.078903 62.0 223.339401 68.0 225.636795 75.0 226.084106 62.0 254.712006 58.0 285.158203 80.0 285.581604 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339579 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 146.0578 Da; putative annotation: FUCOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:19_Lab_33_M_Neg_MS2_3_28_07_2021:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339579 SCANS=18040 57.034599 222.0 57.0369 222.0 59.0135 555.0 71.0121 222.0 71.013 222.0 72.992302 333.0 72.994102 333.0 80.965698 222.0 85.028801 444.0 85.031601 222.0 85.033501 222.0 87.008598 333.0 89.025703 333.0 96.960899 333.0 99.045898 222.0 110.977402 333.0 110.980598 111.0 112.060303 111.0 112.663902 111.0 113.018303 111.0 113.0205 111.0 113.022697 999.0 113.027 333.0 113.028099 333.0 113.033501 111.0 115.535896 111.0 115.547997 111.0 117.016998 111.0 117.0214 111.0 117.022499 111.0 129.018097 222.0 175.0233 222.0 193.031204 222.0 193.035507 333.0 219.050507 222.0 235.043304 333.0 235.049606 444.0 243.100601 222.0 261.05661 555.0 261.061615 555.0 261.064789 222.0 281.089294 333.0 321.073608 222.0 339.0336 222.0 339.082397 222.0 339.086212 222.0 339.089905 777.0 339.099304 333.0 339.103088 222.0 339.118103 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339580 PEPMASS=289.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 80.0834 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339580 SCANS=18041 79.9562 48.0 80.963799 15.0 96.9589 23.0 123.080002 30.0 125.096001 13.0 147.080399 12.0 149.059692 13.0 151.038895 34.0 163.075394 13.0 165.090805 35.0 171.101898 29.0 191.070297 94.0 194.912399 18.0 204.988098 13.0 207.065903 12.0 209.080994 738.0 209.154404 38.0 210.084106 61.0 225.076401 28.0 227.1642 84.0 228.987396 26.0 241.081802 26.0 242.085297 104.0 243.087204 71.0 245.174606 31.0 248.995193 14.0 253.143997 14.0 271.154297 88.0 289.0383 999.0 289.164795 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339581 PEPMASS=273.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 80.1097 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:4286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339581 SCANS=18042 59.012798 334.0 63.961201 202.0 70.029404 224.0 71.012604 248.0 72.991798 577.0 73.028397 173.0 74.023499 423.0 75.0075 424.0 79.956398 455.0 80.963699 274.0 85.028198 661.0 87.0075 537.0 88.0392 560.0 89.023201 324.0 92.994499 195.0 100.0392 206.0 101.0233 393.0 103.002998 229.0 113.023102 999.0 124.039101 582.0 127.049698 197.0 142.086197 370.0 145.060806 433.0 164.069702 211.0 164.260803 190.0 169.007202 733.0 177.901398 496.0 184.024506 331.0 186.076508 586.0 186.952301 192.0 189.012695 282.0 193.033905 453.0 204.989502 250.0 213.122299 477.0 214.7966 226.0 229.099503 273.0 232.983093 558.0 252.990494 525.0 272.124298 345.0 272.996796 574.0 273.060089 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339582 PEPMASS=653.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 484.1452 Da; putative annotation: N/A; putative formula: C30H21N4OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339582 SCANS=18043 52.6805 34.0 59.012699 188.0 71.012703 354.0 72.878197 37.0 84.997498 34.0 85.655701 36.0 87.007797 33.0 89.023201 368.0 93.033699 44.0 98.732399 31.0 101.023499 179.0 111.944702 32.0 113.0233 133.0 119.033699 62.0 125.023399 125.0 131.033997 147.0 137.023697 473.0 149.044998 147.0 151.039398 882.0 161.045105 90.0 190.336197 31.0 221.066696 191.0 230.544998 32.0 293.088898 97.0 323.099609 80.0 413.111389 60.0 443.121887 54.0 475.154999 42.0 575.162109 308.0 575.77533 35.0 607.189209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339583 PEPMASS=179.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2675_neg:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339583 SCANS=18044 90.998001 16.0 99.045097 167.0 134.988007 95.0 135.045105 77.0 143.003799 10.0 143.034897 999.0 178.977798 18.0 179.035202 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339584 PEPMASS=377.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 82.1396 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project10_P1_A_Blank02_Neg_24May18_Lola-WCSH7804:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339584 SCANS=18045 102.211502 49.0 179.079407 179.0 201.183304 362.0 245.104401 44.0 246.201401 86.0 255.309402 158.0 258.145996 66.0 275.237915 203.0 292.206207 301.0 293.978912 58.0 295.131989 999.0 309.179901 157.0 313.0961 474.0 315.152802 124.0 317.206207 294.0 322.009613 71.0 330.2612 83.0 331.278412 269.0 333.161987 164.0 341.160492 114.0 349.288086 61.0 359.24469 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339585 PEPMASS=306.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 157.0437 Da; putative annotation: N/A; putative formula: C10H8NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339585 SCANS=18046 59.014301 211.0 71.014503 192.0 84.011597 84.0 85.028099 84.0 113.025002 146.0 114.023399 719.0 126.024399 154.0 138.058899 215.0 142.054703 163.0 154.054596 113.0 156.037094 342.0 156.062897 57.0 174.046295 663.0 186.076294 187.0 246.064606 860.0 246.095398 287.0 276.072815 76.0 306.071198 160.0 306.081909 999.0 306.118286 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339586 PEPMASS=457.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.0637 Da; putative annotation: N/A; putative formula: C19H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339586 SCANS=18047 57.0336 223.0 59.012901 959.0 69.0336 352.0 71.012802 702.0 72.992203 698.0 73.028702 527.0 75.007797 780.0 85.028503 652.0 87.008003 509.0 87.043999 158.0 95.0495 217.0 97.028397 999.0 99.007599 284.0 99.044098 478.0 101.023804 266.0 103.002403 232.0 107.0494 175.0 109.028801 239.0 109.065201 198.0 111.044403 331.0 113.023499 520.0 115.038902 350.0 116.928101 157.0 123.043999 226.0 123.080704 191.0 125.060303 237.0 127.0392 180.0 133.065002 166.0 135.081497 175.0 137.060104 255.0 139.039902 180.0 141.054993 160.0 149.060104 196.0 151.076004 182.0 153.054794 195.0 159.029297 258.0 160.841599 203.0 162.838593 205.0 163.076004 279.0 165.090805 163.0 175.075394 181.0 191.108704 181.0 219.1026 158.0 220.730804 517.0 225.112793 256.0 249.114105 168.0 271.119812 301.0 305.138794 323.0 385.151886 903.0 457.176208 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339587 PEPMASS=217.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 41.0465 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:24 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339587 SCANS=18048 54.762402 78.0 61.857899 112.0 64.2202 59.0 65.259201 74.0 69.134399 126.0 78.139198 67.0 86.805099 61.0 89.244598 121.0 90.6063 76.0 91.718697 116.0 93.136497 93.0 94.807701 113.0 96.3909 60.0 98.0952 82.0 100.185303 77.0 104.975304 61.0 106.007698 87.0 109.734703 116.0 112.335999 108.0 113.473297 62.0 115.512001 107.0 122.061699 59.0 125.094704 199.0 125.808296 61.0 130.618393 117.0 132.045807 374.0 134.006607 99.0 135.259399 185.0 140.681702 82.0 141.323196 84.0 142.184204 75.0 146.065094 161.0 147.142593 62.0 148.189697 145.0 149.0811 175.0 150.314301 112.0 151.735703 98.0 155.1436 136.0 157.386795 63.0 159.053894 355.0 160.175797 117.0 162.090897 208.0 175.086197 501.0 176.054703 230.0 180.895401 115.0 189.191101 215.0 190.129501 999.0 191.2267 261.0 193.479294 63.0 198.918396 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339588 PEPMASS=469.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 128.0948 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339588 SCANS=18049 80.543098 95.0 96.968697 290.0 101.0233 299.0 128.0345 169.0 145.097305 999.0 187.107498 120.0 217.118805 744.0 222.613205 146.0 243.302597 102.0 244.417297 94.0 247.128296 102.0 262.093689 96.0 289.138702 117.0 307.150085 438.0 364.484192 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339589 PEPMASS=385.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 206.0547 Da; putative annotation: N/A; putative formula: C7H14N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339589 SCANS=18050 59.012798 228.0 60.479401 54.0 61.987301 999.0 71.012604 179.0 71.277199 58.0 82.510101 50.0 89.023399 467.0 94.028503 64.0 101.023399 167.0 113.023201 94.0 119.034103 102.0 122.356796 61.0 128.034195 109.0 133.049301 77.0 149.044907 66.0 160.4048 59.0 161.044403 221.0 163.060699 84.0 209.085403 61.0 223.108597 103.0 253.091904 327.0 256.013702 373.0 295.024994 889.0 353.134796 65.0 385.056213 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339590 PEPMASS=504.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 343.2723 Da; putative annotation: N/A; putative formula: C19H37NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:12112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339590 SCANS=18051 54.451401 299.0 58.851398 248.0 59.013 484.0 64.567398 277.0 71.0131 999.0 73.028801 556.0 77.194 278.0 78.411697 276.0 79.9161 305.0 85.028999 559.0 89.023903 537.0 90.346001 299.0 93.835503 329.0 96.677399 454.0 101.024002 860.0 102.6726 316.0 108.658401 328.0 113.0243 420.0 120.9394 489.0 161.045502 761.0 164.928696 492.0 169.013901 830.0 174.141998 318.0 179.057297 396.0 185.1436 363.0 189.108398 346.0 193.934204 343.0 291.38501 333.0 379.922089 368.0 393.592285 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339591 PEPMASS=529.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.1326 Da; putative annotation: N/A; putative formula: C15H28O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339591 SCANS=18052 51.4165 149.0 56.8246 145.0 59.012901 550.0 69.033401 150.0 71.012901 679.0 72.992203 255.0 73.028503 258.0 75.007797 417.0 83.012802 206.0 85.028603 920.0 85.682098 146.0 87.007896 393.0 89.023499 325.0 95.012497 278.0 96.343697 136.0 96.959099 585.0 97.028297 181.0 99.007797 265.0 99.044098 160.0 101.023399 471.0 113.0233 926.0 127.039902 246.0 129.018295 168.0 143.033905 221.0 202.976105 175.0 219.510406 167.0 220.682999 835.0 303.154694 210.0 330.148193 160.0 357.287903 151.0 369.140594 165.0 462.024689 183.0 529.180176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339592 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_013:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339592 SCANS=18053 57.034199 639.0 59.013199 953.0 61.9305 349.0 71.013603 392.0 72.992897 999.0 73.029404 540.0 75.579002 308.0 85.029198 633.0 87.008598 426.0 97.029297 618.0 97.064796 397.0 107.050201 531.0 111.044601 716.0 121.064499 578.0 123.045502 549.0 137.059998 470.0 137.095993 435.0 139.041107 470.0 147.081299 698.0 165.091507 961.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339593 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 280.131 Da; putative annotation: N/A; putative formula: C15H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:8167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339593 SCANS=18054 51.344002 79.0 59.011902 87.0 59.013199 514.0 65.502602 70.0 70.4729 80.0 71.013397 441.0 71.704201 87.0 83.075203 92.0 85.029198 117.0 86.615997 82.0 89.0242 999.0 90.511597 88.0 91.9123 240.0 91.915199 186.0 93.428703 87.0 100.176102 90.0 101.0243 240.0 103.834396 83.0 113.0243 172.0 119.034798 134.0 131.035095 152.0 132.801193 101.0 149.045593 332.0 158.9785 159.0 184.001602 127.0 205.123901 204.0 257.69101 89.0 259.996094 253.0 275.914001 108.0 284.452087 97.0 369.096802 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339594 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 45.0208 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_B1_n:scan:21 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339594 SCANS=18055 54.669498 11.0 66.5513 12.0 76.388901 11.0 77.464996 14.0 87.519302 14.0 91.107101 12.0 91.503799 11.0 108.044098 205.0 118.991699 17.0 123.667 12.0 126.235199 12.0 132.044205 26.0 133.051804 22.0 134.023605 30.0 135.091599 36.0 139.0 44.0 144.044296 82.0 144.635498 13.0 160.947006 24.0 162.054993 999.0 163.058395 49.0 163.086594 127.0 166.991394 15.0 167.521393 13.0 179.081696 23.0 198.906799 14.0 205.766693 14.0 207.011093 23.0 207.029907 13.0 207.076599 61.0 207.138504 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339595 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 106.0206 Da; putative annotation: N/A; putative formula: C10H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RM_BESC-56-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run877:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339595 SCANS=18056 59.013199 19.0 71.013397 58.0 85.029198 19.0 89.024101 51.0 99.0084 30.0 101.024399 72.0 113.0243 50.0 119.0345 27.0 121.029503 84.0 123.045197 292.0 125.024002 14.0 133.0298 37.0 135.045197 80.0 137.0242 11.0 143.034302 26.0 161.024399 484.0 161.044403 78.0 179.035004 173.0 179.055099 22.0 221.045807 17.0 221.066101 13.0 243.386993 10.0 285.040314 20.0 285.075104 25.0 295.023804 16.0 323.070892 78.0 323.097504 210.0 447.074585 65.0 447.129486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339596 PEPMASS=519.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 358.1108 Da; putative annotation: N/A; putative formula: C25H14N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096936_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339596 SCANS=18057 51.018101 67.0 56.924599 90.0 59.012299 219.0 70.735603 79.0 71.012398 196.0 73.028099 135.0 75.007301 453.0 78.957199 118.0 80.058098 93.0 85.027901 185.0 89.022903 191.0 96.958801 999.0 97.028099 106.0 99.007599 146.0 101.023102 458.0 103.069801 96.0 113.023003 304.0 119.033501 113.0 129.018097 246.0 131.033798 180.0 146.873703 92.0 157.056 101.0 161.0448 233.0 176.900208 154.0 177.040497 149.0 179.056107 157.0 221.066193 165.0 274.881287 120.0 519.15979 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339597 PEPMASS=804.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 611.358 Da; putative annotation: N/A; putative formula: C35H53N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339597 SCANS=18058 59.013802 222.0 61.900902 89.0 67.3694 96.0 71.013901 378.0 72.993103 345.0 73.029503 141.0 75.008797 359.0 85.029602 426.0 86.448303 94.0 87.008904 133.0 95.014297 104.0 96.3172 114.0 103.0037 174.0 107.638802 132.0 107.801598 109.0 110.1334 102.0 113.024597 999.0 114.027901 121.0 127.970901 95.0 140.735107 109.0 148.440399 95.0 166.168594 102.0 166.276703 124.0 175.024796 177.0 182.932404 114.0 193.035706 514.0 204.797607 106.0 216.198196 505.0 222.565201 95.0 223.490906 103.0 351.057587 486.0 352.060913 276.0 450.115997 109.0 544.95459 103.0 635.664124 101.0 682.629395 101.0 777.663818 109.0 804.39447 947.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339598 PEPMASS=704.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 615.1947 Da; putative annotation: N/A; putative formula: C43H25N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339598 SCANS=18059 51.9739 19.0 57.033798 18.0 58.005299 72.0 59.0131 278.0 69.714798 18.0 71.013298 558.0 72.992798 104.0 78.959198 24.0 80.0504 28.0 85.029099 169.0 87.008499 35.0 89.024101 463.0 90.034698 50.0 95.013603 72.0 101.024399 177.0 113.0242 230.0 119.035004 219.0 121.029404 999.0 123.044998 79.0 134.024704 162.0 135.045105 234.0 142.510193 22.0 143.035004 29.0 152.035202 302.0 156.218704 21.0 161.045395 52.0 163.039795 96.0 166.049896 24.0 167.099304 22.0 179.055206 36.0 218.100601 23.0 261.435608 21.0 329.228485 24.0 367.697998 31.0 506.146393 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339599 PEPMASS=781.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 620.2532 Da; putative annotation: N/A; putative formula: C38H40N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339599 SCANS=18060 55.0177 166.0 58.004799 51.0 59.012501 308.0 69.033096 83.0 69.754601 44.0 71.008797 52.0 71.012497 999.0 73.028099 657.0 79.017502 84.0 81.033401 60.0 83.012604 582.0 85.028099 315.0 87.007401 73.0 95.012604 143.0 97.028198 438.0 99.007599 437.0 101.023201 918.0 109.028099 64.0 113.023201 437.0 114.031097 57.0 115.039001 321.0 124.015404 106.0 125.0233 246.0 127.038696 86.0 133.050095 55.0 139.039001 160.0 143.034195 195.0 157.049896 95.0 161.044693 955.0 175.060501 484.0 235.082001 222.0 249.098007 153.0 291.107788 92.0 305.124786 143.0 319.137604 55.0 425.167999 75.0 481.193207 209.0 499.202393 46.0 559.22467 185.0 573.236877 106.0 601.233582 57.0 615.252991 55.0 643.245789 154.0 657.26178 433.0 661.256104 48.0 675.269897 322.0 703.26532 119.0 717.276978 48.0 735.29303 497.0 781.301086 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339600 PEPMASS=1313.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1152.3908 Da; putative annotation: N/A; putative formula: C21H48N38O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B5:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339600 SCANS=18061 54.662601 242.0 65.175697 244.0 67.813202 252.0 71.014099 310.0 73.029701 322.0 85.029701 463.0 87.009201 539.0 89.024803 348.0 101.0243 425.0 113.025002 947.0 118.756104 241.0 125.025101 400.0 143.035202 486.0 161.046295 999.0 179.056305 426.0 254.330399 251.0 545.182983 267.0 671.566711 267.0 764.689575 278.0 809.24707 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339601 PEPMASS=381.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 218.1669 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339601 SCANS=18062 59.012901 544.0 61.300499 97.0 71.0131 303.0 73.028503 258.0 78.958199 147.0 83.0495 81.0 85.028397 122.0 95.0495 168.0 96.959198 164.0 97.028503 159.0 99.044296 87.0 115.039299 313.0 120.448601 92.0 125.096298 78.0 145.050003 999.0 155.436493 93.0 159.8004 94.0 224.972 196.0 300.434509 81.0 363.449402 92.0 381.191315 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339602 PEPMASS=475.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 282.0546 Da; putative annotation: N/A; putative formula: C10H6N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339602 SCANS=18063 59.013401 143.0 71.011902 151.0 71.012497 427.0 71.013 726.0 71.013603 913.0 71.014198 689.0 71.014702 394.0 72.9916 183.0 72.992203 326.0 72.992798 444.0 72.993401 369.0 72.994003 215.0 75.008301 126.0 75.008904 127.0 85.027901 266.0 85.028603 483.0 85.029404 661.0 85.030098 537.0 85.030899 311.0 87.006699 159.0 87.0075 332.0 87.008301 504.0 87.009003 459.0 87.009804 277.0 99.008202 203.0 99.009102 238.0 99.010002 161.0 101.023804 132.0 101.024696 132.0 113.022003 378.0 113.023102 704.0 113.0243 999.0 113.025398 867.0 113.026604 522.0 113.027702 199.0 175.024307 143.0 175.026505 138.0 193.028793 177.0 193.031296 414.0 193.033905 671.0 193.036407 731.0 193.038895 491.0 193.041504 247.0 241.028305 129.0 241.031799 134.0 242.032196 196.0 242.035797 325.0 242.039307 373.0 242.042892 257.0 242.046494 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339603 PEPMASS=609.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 448.1426 Da; putative annotation: N/A; putative formula: C21H28N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339603 SCANS=18064 59.013401 31.0 71.013702 52.0 73.029297 53.0 83.013603 29.0 87.008598 999.0 88.988098 18.0 89.0243 100.0 92.062897 17.0 97.029404 62.0 101.0243 227.0 104.953598 16.0 105.019203 186.0 113.024399 33.0 115.040001 24.0 119.034798 54.0 143.034897 89.0 149.044998 11.0 161.045395 736.0 179.055893 305.0 221.066498 145.0 263.077301 80.0 281.087799 64.0 341.109894 90.0 383.119293 254.0 425.129608 77.0 443.139496 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339604 PEPMASS=997.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 818.3952 Da; putative annotation: N/A; putative formula: C40H58N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339604 SCANS=18065 70.255798 80.0 71.012802 695.0 74.494797 113.0 83.012802 107.0 85.028297 251.0 89.0233 853.0 101.023399 999.0 101.581802 96.0 113.023201 589.0 118.5952 95.0 119.033897 475.0 125.023804 102.0 131.033997 188.0 143.033905 189.0 161.044495 358.0 179.055099 135.0 207.486099 88.0 221.065994 437.0 252.939194 98.0 292.372009 98.0 303.493988 335.0 303.520111 242.0 370.031006 91.0 374.519989 90.0 395.256104 115.0 481.283295 136.0 625.319214 135.0 643.33252 371.0 709.220886 99.0 761.242188 97.0 789.390686 274.0 951.443115 982.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339605 PEPMASS=352.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 173.9655 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_G:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339605 SCANS=18066 59.012299 22.0 61.9869 33.0 71.966003 14.0 116.927299 217.0 117.927399 123.0 119.015602 31.0 134.059998 269.0 158.892395 20.0 174.8629 10.0 175.042603 46.0 178.050201 999.0 179.053406 37.0 189.850601 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339606 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339606 SCANS=18067 59.012402 697.0 62.869499 78.0 70.675301 74.0 71.012497 418.0 78.0457 84.0 78.957703 949.0 80.351097 79.0 85.028297 151.0 87.007301 119.0 88.719002 73.0 89.023003 287.0 91.616096 82.0 96.968498 92.0 97.028099 333.0 101.023102 231.0 102.233597 96.0 111.007202 328.0 113.022903 199.0 119.033302 110.0 125.034103 212.0 141.017807 95.0 174.812805 89.0 195.006104 205.0 204.667404 90.0 246.577301 93.0 271.431213 80.0 321.047699 320.0 321.082611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339607 PEPMASS=707.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 528.1697 Da; putative annotation: N/A; putative formula: C34H20N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339607 SCANS=18068 53.494301 176.0 59.014198 634.0 71.014198 416.0 89.0252 236.0 89.0858 184.0 90.104897 167.0 93.898003 162.0 101.024803 394.0 102.027603 182.0 113.0252 247.0 113.069199 197.0 179.056503 343.0 216.939499 201.0 220.3302 198.0 236.237701 175.0 316.477905 212.0 356.712799 177.0 383.119293 236.0 384.127899 515.0 648.202881 999.0 666.223022 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339608 PEPMASS=377.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 36.1457 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:3764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339608 SCANS=18069 71.014099 94.0 73.009399 56.0 75.929497 55.0 89.025101 335.0 92.304802 63.0 101.025398 110.0 119.609299 55.0 126.097702 58.0 144.517395 62.0 160.864594 66.0 179.054901 81.0 187.450195 70.0 195.240997 59.0 215.033005 283.0 243.089401 60.0 282.700897 66.0 292.983612 362.0 316.9823 61.0 341.109009 999.0 377.086304 813.0 377.195404 87.0 377.234497 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339609 PEPMASS=895.775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 332.2709 Da; putative annotation: N/A; putative formula: C22H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Lip_Neg:scan:4460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339609 SCANS=18070 93.259499 15.0 96.441002 21.0 107.0187 28.0 107.236099 21.0 145.769302 26.0 146.287598 27.0 173.398895 31.0 173.407806 444.0 192.391998 32.0 208.465393 26.0 223.922699 30.0 226.639297 33.0 244.631195 34.0 281.246887 999.0 281.3255 30.0 299.257507 156.0 327.137787 32.0 397.227997 32.0 563.501892 822.0 849.56897 49.0 849.655518 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339610 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339610 SCANS=18071 56.688099 46.0 57.033901 60.0 59.0131 241.0 59.995201 49.0 62.7882 46.0 71.013397 886.0 72.992599 999.0 73.0289 154.0 75.008698 60.0 83.013397 139.0 85.029099 362.0 87.0084 124.0 89.0242 354.0 97.029503 96.0 101.0243 637.0 103.003799 123.0 104.057999 54.0 113.024399 389.0 122.535103 53.0 125.024696 91.0 133.014206 272.0 163.024902 520.0 173.045197 138.0 186.1091 61.0 193.035202 755.0 215.441193 58.0 220.342606 62.0 223.045898 102.0 283.066711 605.0 283.264008 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339611 PEPMASS=1109.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 930.5197 Da; putative annotation: N/A; putative formula: C61H66N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339611 SCANS=18072 83.012802 38.0 85.028503 155.0 87.007797 34.0 89.023399 488.0 95.012802 84.0 97.028503 37.0 99.007698 20.0 100.1679 45.0 101.023399 389.0 111.007896 11.0 113.023399 514.0 119.033997 98.0 125.023499 54.0 127.039101 10.0 131.034103 79.0 137.023499 10.0 142.026398 60.0 143.034103 138.0 149.044693 53.0 155.034698 15.0 161.0448 315.0 167.034393 10.0 179.055496 84.0 217.071503 17.0 219.789307 12.0 305.087402 11.0 445.367493 20.0 501.359009 10.0 541.390015 67.0 607.419495 17.0 721.449097 18.0 739.464783 163.0 751.463379 55.0 769.476379 40.0 901.5177 999.0 1063.570435 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339612 PEPMASS=535.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339612 SCANS=18073 136.0168 12.0 137.024506 13.0 151.040207 108.0 166.027298 16.0 167.035202 15.0 179.071503 10.0 181.050705 131.0 202.078796 107.0 202.101196 12.0 327.218109 11.0 340.131714 18.0 355.15509 34.0 358.142303 39.0 373.165588 999.0 535.180481 15.0 535.218323 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339613 PEPMASS=613.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 404.2206 Da; putative annotation: N/A; putative formula: C16H32N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339613 SCANS=18074 58.004902 32.0 59.012798 999.0 59.659901 28.0 61.936798 28.0 67.436501 26.0 71.012802 187.0 73.028603 153.0 73.032303 30.0 80.668297 27.0 85.028297 122.0 89.0233 372.0 101.023201 246.0 103.038902 321.0 107.241798 29.0 119.033699 128.0 123.080597 37.0 127.039299 52.0 145.048904 38.0 163.060501 187.0 215.142807 58.0 224.972198 40.0 224.992905 36.0 254.8806 35.0 271.170807 48.0 279.175201 108.0 323.201904 159.0 333.169403 33.0 341.211395 45.0 363.799591 32.0 385.201813 86.0 403.212402 565.0 404.216614 90.0 408.160614 29.0 421.222687 66.0 495.932404 38.0 536.690918 33.0 567.280823 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339614 PEPMASS=462.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 293.091 Da; putative annotation: N/A; putative formula: C15H19NOS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool8_20230523072411:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339614 SCANS=18075 50.472401 23.0 54.670601 25.0 66.033798 28.0 76.936501 35.0 110.023804 60.0 114.657997 25.0 123.044098 999.0 123.054604 28.0 125.914703 27.0 126.454002 27.0 128.621597 23.0 146.937607 52.0 149.047195 80.0 151.0392 685.0 156.992401 24.0 190.928207 26.0 195.028503 118.0 224.995193 64.0 377.228607 31.0 418.157715 140.0 419.168488 45.0 462.145294 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339615 PEPMASS=769.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 594.1834 Da; putative annotation: N/A; putative formula: C35H34N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339615 SCANS=18076 56.279598 107.0 59.014301 316.0 61.3927 103.0 71.014297 239.0 73.030098 280.0 85.029999 637.0 87.009201 999.0 95.014297 197.0 97.0298 271.0 103.040398 130.0 113.024597 671.0 114.722504 108.0 119.309898 111.0 126.9944 103.0 127.040497 148.0 155.035797 164.0 157.014999 215.0 170.908203 128.0 173.046494 313.0 175.025299 792.0 199.025803 199.0 217.035995 574.0 217.4776 135.0 303.074493 146.0 625.270508 136.0 709.180481 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339616 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Biotin (delta mass: 4.4191 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S001:scan:14761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339616 SCANS=18077 100.005302 112.0 116.051102 89.0 127.051498 42.0 128.035294 45.0 140.051895 18.0 140.081604 15.0 142.0681 297.0 143.070999 33.0 144.0504 31.0 145.0634 139.0 156.085007 31.0 163.0746 27.0 165.104797 204.0 166.056107 22.0 167.075104 49.0 168.047699 51.0 168.096603 16.0 169.097595 52.0 174.054901 22.0 175.039307 45.0 191.113205 41.0 192.070801 23.0 197.035294 24.0 199.088196 118.0 200.093597 62.0 203.076904 18.0 214.964401 126.0 219.050293 19.0 220.058899 25.0 223.133606 25.0 231.128494 26.0 236.039597 19.0 237.127502 81.0 241.020798 59.0 241.130798 46.0 243.033905 33.0 243.079697 999.0 244.084503 220.0 245.009705 62.0 245.052704 39.0 245.083694 118.0 245.138901 95.0 246.035599 26.0 246.080795 43.0 246.173492 125.0 246.992096 105.0 247.032806 20.0 247.075302 53.0 247.106201 40.0 247.153 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339617 PEPMASS=391.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 254.0477 Da; putative annotation: N/A; putative formula: C9H10N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339617 SCANS=18078 47.939602 146.0 54.7449 85.0 56.2104 160.0 56.740601 85.0 58.709599 99.0 63.855999 109.0 65.178802 102.0 92.990196 116.0 96.671303 119.0 98.564598 99.0 99.077301 116.0 99.9095 146.0 104.674103 119.0 106.200699 88.0 109.064499 122.0 114.529503 139.0 119.032997 150.0 121.0289 999.0 121.655403 122.0 122.067802 129.0 132.375595 116.0 135.020798 136.0 135.218704 71.0 136.052994 99.0 137.063904 547.0 139.041794 863.0 139.798798 119.0 153.054504 95.0 165.059402 652.0 166.059692 102.0 168.107407 116.0 171.525696 71.0 183.079605 204.0 183.627808 68.0 184.034195 109.0 184.1884 82.0 188.133408 71.0 195.291595 78.0 196.459503 109.0 197.235397 109.0 209.993301 92.0 221.145706 102.0 246.050903 78.0 275.036194 116.0 284.999603 136.0 337.721405 78.0 358.222992 126.0 358.513397 122.0 366.006195 95.0 375.96051 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339618 PEPMASS=845.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 684.1881 Da; putative annotation: N/A; putative formula: C28H39N4O10P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339618 SCANS=18079 71.014099 799.0 81.0811 94.0 85.030098 136.0 87.009399 193.0 89.025002 826.0 99.009804 134.0 101.025299 999.0 101.0634 74.0 113.026001 561.0 114.372704 81.0 118.216797 85.0 119.035797 355.0 125.025299 126.0 143.034698 175.0 153.1754 80.0 161.044601 290.0 179.053207 134.0 194.629303 81.0 197.678299 79.0 206.425507 91.0 219.104095 89.0 221.066193 482.0 292.857697 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339619 PEPMASS=393.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 260.1419 Da; putative annotation: N/A; putative formula: C9H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_049:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339619 SCANS=18080 51.4491 215.0 55.018002 544.0 57.033501 663.0 59.012699 999.0 60.992401 211.0 71.013199 341.0 71.049599 359.0 72.992302 279.0 73.028503 543.0 83.050301 200.0 85.028503 266.0 87.007401 360.0 87.044098 248.0 95.0494 263.0 96.958 201.0 97.028099 340.0 111.0438 376.0 115.039902 260.0 123.081299 278.0 125.059601 207.0 126.903702 524.0 127.039703 313.0 137.097305 245.0 139.075302 220.0 165.091507 242.0 179.102707 179.0 229.160904 211.0 243.173203 234.0 261.184204 280.0 305.1716 225.0 331.196198 243.0 349.19751 216.0 393.188812 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339620 PEPMASS=655.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 506.1639 Da; putative annotation: N/A; putative formula: C27H22N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339620 SCANS=18081 52.657902 351.0 53.159302 273.0 54.4118 283.0 59.012299 782.0 71.012299 436.0 71.097198 319.0 72.667801 300.0 76.867798 349.0 85.0065 388.0 89.023003 999.0 101.022903 550.0 125.023102 888.0 131.033401 560.0 149.044205 445.0 239.413696 391.0 242.298996 425.0 475.951813 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339621 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 258.0512 Da; putative annotation: N/A; putative formula: C8H11N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:4742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339621 SCANS=18082 57.033298 115.0 59.012501 746.0 63.106098 116.0 71.012497 729.0 72.991798 221.0 75.007401 407.0 81.033203 171.0 85.027901 999.0 87.007401 791.0 89.022697 179.0 95.012398 270.0 97.028099 164.0 98.851501 155.0 99.007401 428.0 108.261299 149.0 113.023201 998.0 117.018402 212.0 123.043297 148.0 126.987396 166.0 159.029099 266.0 168.636093 139.0 191.069901 900.0 203.070496 241.0 215.070297 297.0 257.070007 180.0 259.062408 307.0 259.097198 394.0 389.08429 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339622 PEPMASS=332.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 150.0308 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:7962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339622 SCANS=18083 95.057701 49.0 97.066803 38.0 103.054802 146.0 122.061401 31.0 123.0457 334.0 147.045502 526.0 151.042404 21.0 163.554504 71.0 164.071899 999.0 167.030701 68.0 167.044098 14.0 217.031403 25.0 226.130997 17.0 270.114685 68.0 288.123291 245.0 332.131897 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339623 PEPMASS=319.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339623 SCANS=18084 59.012798 444.0 71.012703 388.0 72.991997 387.0 73.028397 438.0 75.008003 272.0 75.440399 159.0 78.984802 198.0 81.580498 134.0 83.049202 176.0 85.028198 394.0 87.008301 292.0 89.023399 171.0 97.028702 263.0 99.0438 300.0 99.891602 178.0 101.0233 208.0 105.987198 135.0 111.044197 288.0 113.023499 183.0 115.038597 176.0 125.059799 235.0 127.038597 147.0 139.038498 162.0 139.075104 139.0 151.075806 174.0 169.048706 219.0 225.677994 374.0 231.112198 230.0 275.104492 395.0 275.138794 185.0 301.093201 267.0 301.128693 209.0 319.099213 999.0 319.137299 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339624 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 164.047 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339624 SCANS=18085 59.013199 123.0 71.013298 49.0 85.028999 10.0 89.023903 93.0 93.034302 149.0 101.0243 76.0 113.024696 37.0 119.035004 33.0 135.045105 108.0 163.0401 999.0 246.610107 11.0 343.103699 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339625 PEPMASS=791.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 314.064 Da; putative annotation: Massbank:PR309053 Gallic acid hexoside; putative formula: C13H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:8068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339625 SCANS=18086 51.4506 39.0 55.273998 44.0 59.013 75.0 71.013 67.0 71.071999 41.0 74.671097 46.0 76.7658 43.0 79.265404 46.0 81.902298 47.0 83.049797 85.0 89.024002 83.0 90.585503 46.0 91.912598 119.0 91.9151 68.0 108.889503 50.0 118.275803 57.0 119.167702 48.0 119.780998 70.0 121.029503 163.0 123.356903 51.0 125.0242 298.0 165.208496 48.0 169.014099 999.0 169.020493 73.0 170.017899 91.0 171.089401 57.0 179.071503 57.0 205.086899 280.0 221.981598 48.0 240.799103 65.0 261.004486 115.0 265.035004 57.0 275.019806 75.0 279.015106 56.0 291.012909 63.0 300.999786 68.0 313.05661 587.0 314.060486 121.0 316.997009 57.0 327.123688 684.0 328.127197 136.0 372.2276 60.0 384.287811 55.0 384.893311 54.0 477.595886 56.0 606.415771 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339626 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 120.0211 Da; putative annotation: Protocatechuic aldehyde - 40.0 eV; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:5341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339626 SCANS=18087 50.711498 47.0 52.730202 58.0 54.928501 53.0 56.658401 51.0 58.7495 61.0 58.9104 52.0 59.0131 443.0 61.110699 63.0 63.855801 54.0 68.299301 58.0 71.013298 120.0 77.554199 72.0 79.186996 63.0 82.101196 57.0 82.811996 67.0 88.483803 62.0 89.024002 379.0 89.068398 57.0 93.034203 116.0 93.967796 63.0 101.0243 192.0 110.410202 65.0 113.024399 126.0 119.034897 160.0 125.024399 275.0 135.797302 69.0 137.024307 999.0 137.060898 74.0 138.027496 79.0 147.698502 72.0 159.534607 81.0 168.006393 184.0 169.014404 104.0 179.034897 405.0 187.941696 100.0 200.264999 81.0 201.1548 74.0 239.646606 72.0 248.679199 68.0 267.17749 71.0 299.076691 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339627 PEPMASS=811.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 650.3312 Da; putative annotation: N/A; putative formula: C35H54O7S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339627 SCANS=18088 57.378799 48.0 58.401901 48.0 59.012501 101.0 71.012497 211.0 73.028099 160.0 75.968803 44.0 83.012398 69.0 89.023399 70.0 90.707703 43.0 97.028297 73.0 99.0075 707.0 101.023102 894.0 113.023598 83.0 115.038803 68.0 143.034195 109.0 154.923004 50.0 161.044495 224.0 163.059998 156.0 205.070801 88.0 247.083298 124.0 385.238403 999.0 405.242798 92.0 474.30011 55.0 485.253815 107.0 806.440918 65.0 811.373779 635.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339628 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 226.1209 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339628 SCANS=18089 55.527199 151.0 57.033798 257.0 59.012699 649.0 69.033401 139.0 71.012901 999.0 72.991997 643.0 73.028503 439.0 75.007896 561.0 79.912903 179.0 85.028198 803.0 87.007698 463.0 93.033401 132.0 97.028801 265.0 99.044296 314.0 101.023399 195.0 103.002403 153.0 109.028503 167.0 109.064697 163.0 111.044403 331.0 113.023201 194.0 114.249702 150.0 115.0392 894.0 123.044701 157.0 125.059799 353.0 127.0382 154.0 137.059906 389.0 141.210602 141.0 147.029404 187.0 153.738297 159.0 163.074402 227.0 179.070801 209.0 218.600906 477.0 218.627701 956.0 225.112396 229.0 303.1427 278.0 367.145508 207.0 403.108002 365.0 403.16861 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339629 PEPMASS=589.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1573 Da; putative annotation: N/A; putative formula: C14H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339629 SCANS=18090 52.258099 71.0 52.503399 80.0 52.841599 72.0 56.959499 104.0 59.0131 188.0 69.805199 94.0 72.992699 97.0 74.026604 106.0 83.049797 423.0 88.807297 89.0 89.024101 353.0 89.979897 86.0 101.0243 181.0 112.985603 527.0 120.273003 102.0 121.029503 344.0 121.065903 291.0 125.024498 107.0 125.097099 200.0 126.542702 101.0 127.8899 104.0 137.511505 93.0 143.928696 97.0 160.8069 103.0 169.014404 195.0 185.118301 459.0 205.086899 469.0 209.118195 233.0 209.773605 91.0 211.134399 119.0 235.133698 561.0 236.138107 99.0 249.149704 261.0 253.092606 465.0 289.181091 158.0 307.191498 431.0 308.194702 107.0 309.207306 385.0 311.128693 999.0 312.132294 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339630 PEPMASS=441.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 292.1519 Da; putative annotation: N/A; putative formula: C13H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339630 SCANS=18091 52.243599 158.0 57.824501 177.0 59.013302 619.0 66.379204 171.0 71.013397 605.0 80.255096 158.0 81.034203 185.0 83.688103 166.0 84.763 187.0 85.029099 183.0 85.712196 163.0 89.0242 479.0 101.024498 999.0 110.828903 180.0 112.238602 167.0 113.024399 279.0 131.035095 285.0 149.045898 198.0 161.697495 204.0 165.587402 169.0 169.014496 192.0 202.7957 231.0 224.9729 205.0 247.447296 180.0 263.149689 823.0 264.152008 213.0 307.014313 209.0 322.798401 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339631 PEPMASS=383.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 190.048 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab19_A5M_Neg_MS2_rep2:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339631 SCANS=18092 59.013802 470.0 71.013802 369.0 72.993103 221.0 73.029503 253.0 75.008698 293.0 78.959099 87.0 81.034599 75.0 83.013802 115.0 85.029404 468.0 87.008698 223.0 89.024399 202.0 95.013901 83.0 96.960197 102.0 97.029404 142.0 99.008698 350.0 99.045197 84.0 101.024399 408.0 103.0037 69.0 111.008698 119.0 113.024399 707.0 115.040199 103.0 123.045197 68.0 125.024498 125.0 127.0401 202.0 129.019302 160.0 143.034805 168.0 145.050705 105.0 161.045502 80.0 189.040405 133.0 189.092102 96.0 193.071701 377.0 201.070908 369.0 202.078796 999.0 203.081894 85.0 203.087006 201.0 207.087601 69.0 295.082611 80.0 315.120209 104.0 321.098114 77.0 321.109497 84.0 337.114105 152.0 337.150299 69.0 339.07251 121.0 339.10849 169.0 339.120087 107.0 347.145996 72.0 383.06189 262.0 383.096893 461.0 383.121887 748.0 383.134705 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339632 PEPMASS=903.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 562.2067 Da; putative annotation: N/A; putative formula: C29H30N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:8334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339632 SCANS=18093 64.352798 381.0 67.6996 313.0 71.013199 509.0 81.434097 336.0 89.0233 637.0 101.023399 999.0 113.023499 638.0 119.034698 432.0 125.023499 999.0 161.045105 993.0 179.056 358.0 190.0681 332.0 221.067001 615.0 221.360306 519.0 221.380203 395.0 236.534607 359.0 283.205109 337.0 287.430908 351.0 323.100098 496.0 720.585571 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339633 PEPMASS=203.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 23.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339633 SCANS=18094 55.018002 93.0 57.033798 130.0 59.012901 578.0 60.986198 46.0 69.033897 49.0 71.013 530.0 72.992302 380.0 73.028603 534.0 76.956703 214.0 79.436996 39.0 81.034103 61.0 83.013199 145.0 85.028801 364.0 87.008301 79.0 87.044601 77.0 89.023804 112.0 91.039597 50.0 91.8918 50.0 95.013397 71.0 97.029099 57.0 99.008499 258.0 99.0448 45.0 101.001999 71.0 101.024101 384.0 112.016502 64.0 113.002098 52.0 113.0243 292.0 115.017899 122.0 122.508499 42.0 125.022598 51.0 131.0345 286.0 139.000702 41.0 141.055496 63.0 146.623596 42.0 150.992798 46.0 153.017197 110.0 159.030197 71.0 159.619293 43.0 161.045197 999.0 173.023407 87.0 183.027206 762.0 201.038406 141.0 203.034103 297.0 203.054199 79.0 203.092499 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339634 PEPMASS=516.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 367.1846 Da; putative annotation: N/A; putative formula: C18H30N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339634 SCANS=18095 58.005402 92.0 58.0056 130.0 58.005798 110.0 59.012901 99.0 59.0131 204.0 59.013401 316.0 59.013599 317.0 59.013802 204.0 59.014 98.0 71.012901 258.0 71.013199 581.0 71.013496 929.0 71.013802 999.0 71.014 674.0 71.014297 348.0 71.014603 103.0 72.992302 90.0 72.992599 166.0 72.992897 235.0 72.993202 202.0 72.9935 121.0 85.029198 94.0 85.029602 110.0 89.023499 172.0 89.023804 380.0 89.0243 606.0 89.024696 636.0 89.025002 423.0 89.025398 215.0 101.0233 155.0 101.023804 292.0 101.0243 422.0 101.024803 373.0 101.025299 228.0 101.025703 96.0 113.023804 85.0 113.024399 113.0 113.024902 88.0 131.033798 109.0 131.0345 179.0 131.035202 199.0 131.035904 137.0 149.043503 115.0 149.044296 240.0 149.045197 372.0 149.046097 377.0 149.046906 246.0 149.047806 121.0 191.055298 84.0 191.056595 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339635 PEPMASS=1049.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 888.2943 Da; putative annotation: N/A; putative formula: C58H48O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339635 SCANS=18096 72.9916 31.0 73.028 85.0 83.012398 54.0 85.028099 167.0 87.007401 145.0 89.023003 999.0 90.026398 18.0 91.796799 65.0 91.803398 36.0 95.012299 62.0 97.028297 67.0 99.007103 68.0 101.023003 826.0 102.088898 20.0 109.028 19.0 113.023003 629.0 119.0336 458.0 125.023102 274.0 127.038597 18.0 131.033798 115.0 139.038498 31.0 141.018707 21.0 143.033798 169.0 149.044006 46.0 159.028793 34.0 161.044403 299.0 167.033493 40.0 179.054901 583.0 185.044693 26.0 193.071106 59.0 203.055603 54.0 221.065903 616.0 245.066803 31.0 249.061401 33.0 263.077087 69.0 323.096893 28.0 341.109314 18.0 355.123413 99.0 383.11969 356.0 384.125092 18.0 407.119904 20.0 499.165894 28.0 517.176697 78.0 545.173828 76.0 588.270691 17.0 661.21637 23.0 679.231079 85.0 841.27478 41.0 919.043091 18.0 1003.336426 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339636 PEPMASS=551.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 462.1338 Da; putative annotation: N/A; putative formula: C17H27N4O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339636 SCANS=18097 59.009602 59.0 59.012402 720.0 59.550701 47.0 63.297401 54.0 71.012398 620.0 72.283096 60.0 72.991501 321.0 73.027802 88.0 78.555801 57.0 84.832397 59.0 85.027802 67.0 89.018501 75.0 89.023102 999.0 97.027901 66.0 101.023102 319.0 113.022903 210.0 119.034302 58.0 125.023003 306.0 131.033707 197.0 131.070099 128.0 149.044693 163.0 165.055298 117.0 178.0634 119.0 196.073502 84.0 197.045197 244.0 211.097198 628.0 217.051407 65.0 239.056305 676.0 269.066589 130.0 293.087494 301.0 299.079102 164.0 343.10199 94.0 399.073608 94.0 401.125885 93.0 521.1698 87.0 551.181213 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339637 PEPMASS=565.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.0379 Da; putative annotation: N/A; putative formula: C19H15O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339637 SCANS=18098 78.957802 59.0 83.012802 124.0 85.028297 193.0 87.007599 404.0 88.011002 24.0 89.023201 937.0 96.044403 145.0 96.968498 23.0 99.007599 100.0 101.0233 765.0 102.026398 76.0 111.0075 106.0 113.0233 323.0 114.026703 27.0 115.039001 34.0 117.0186 28.0 119.033897 393.0 125.023499 119.0 128.0345 32.0 129.018295 999.0 130.021606 62.0 131.033997 84.0 142.013504 68.0 143.034103 438.0 146.045395 117.0 147.029099 246.0 149.044601 81.0 158.044907 70.0 161.044693 197.0 179.055496 540.0 180.058594 60.0 193.071198 177.0 202.034698 23.0 205.035507 62.0 220.082504 63.0 221.066895 159.0 223.045593 333.0 223.081207 25.0 224.004196 209.0 225.006302 28.0 243.035294 150.0 254.015503 30.0 263.077087 76.0 266.017212 50.0 284.026794 223.0 285.028809 23.0 323.027191 72.0 337.115112 163.0 341.108185 30.0 517.175476 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339638 PEPMASS=537.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 192.0377 Da; putative annotation: N/A; putative formula: C7H13O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339638 SCANS=18099 83.012497 19.0 85.028297 162.0 87.0075 43.0 89.023201 671.0 90.026604 20.0 95.012802 26.0 99.0075 23.0 101.0233 360.0 102.026604 18.0 103.918999 21.0 113.0233 270.0 116.927399 28.0 119.033897 289.0 125.023201 23.0 129.018097 38.0 131.033905 20.0 143.034103 20.0 145.028595 44.0 146.036499 70.0 147.028702 24.0 149.0233 53.0 149.044601 23.0 149.059601 23.0 150.031296 158.0 151.037704 22.0 153.018494 19.0 161.023804 39.0 161.0448 35.0 161.059799 58.0 162.031403 172.0 164.046997 130.0 165.054901 999.0 166.058304 86.0 177.054993 264.0 178.058502 28.0 179.035095 38.0 179.055801 27.0 179.070496 307.0 180.042099 64.0 180.073593 38.0 193.050095 91.0 195.065704 343.0 196.069504 45.0 209.029999 22.0 229.050095 48.0 312.1008 74.0 327.124115 399.0 328.127289 84.0 329.137695 36.0 491.192291 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339639 PEPMASS=823.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 662.3 Da; putative annotation: N/A; putative formula: C33H42N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339639 SCANS=18100 55.017601 173.0 57.033199 71.0 58.004601 65.0 59.012501 179.0 59.271301 55.0 68.1101 145.0 68.996902 93.0 69.033203 89.0 71.012497 672.0 73.028198 590.0 77.3759 49.0 79.017502 326.0 83.012497 411.0 85.028198 434.0 85.999901 70.0 95.012604 223.0 96.913803 52.0 97.028297 359.0 99.0075 779.0 101.023102 610.0 109.028 54.0 113.023201 870.0 114.031303 131.0 115.038902 118.0 116.927597 97.0 124.0158 262.0 125.023499 237.0 127.038399 71.0 139.0392 207.0 143.033997 350.0 157.049896 148.0 161.044601 786.0 175.060501 570.0 249.096893 187.0 263.114899 67.0 305.125092 91.0 509.225006 93.0 629.262085 72.0 643.283691 584.0 657.299072 71.0 671.278381 65.0 685.294983 364.0 699.307617 900.0 717.31427 274.0 727.297974 69.0 745.309021 186.0 759.322021 58.0 777.336792 408.0 823.203613 65.0 823.345093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339640 PEPMASS=989.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 810.2689 Da; putative annotation: N/A; putative formula: C49H38N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339640 SCANS=18101 54.249298 11.0 59.014 106.0 71.014099 310.0 85.0298 123.0 87.009102 29.0 89.024597 321.0 95.014099 84.0 96.960503 203.0 96.968002 17.0 98.9571 16.0 101.024902 121.0 113.016701 10.0 113.024902 999.0 119.0355 151.0 125.025002 89.0 131.035599 26.0 143.0354 89.0 149.0466 21.0 159.001801 12.0 161.046204 453.0 179.056793 351.0 216.909897 13.0 229.084106 11.0 305.089294 40.0 323.101898 22.0 341.109802 74.0 620.21991 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339641 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 72.021 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339641 SCANS=18102 59.0135 405.0 59.866001 50.0 63.858601 52.0 68.995499 236.0 71.013702 250.0 79.957199 649.0 80.965103 615.0 89.024399 999.0 94.916801 230.0 96.959999 610.0 101.0243 100.0 101.943703 51.0 112.985298 267.0 113.0242 95.0 116.928101 51.0 119.034698 79.0 123.401604 53.0 123.986298 54.0 124.894501 102.0 136.894394 109.0 138.906906 242.0 174.997101 305.0 211.080902 101.0 250.994507 213.0 251.078094 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339642 PEPMASS=236.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 146.9956 Da; putative annotation: N/A; putative formula: C7HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339642 SCANS=18103 58.005199 138.0 58.0056 129.0 59.012402 183.0 59.012798 326.0 59.013302 443.0 59.013699 363.0 59.014099 214.0 71.011703 122.0 71.012299 388.0 71.012802 711.0 71.013397 999.0 71.014 860.0 71.014503 521.0 71.015099 207.0 72.9925 138.0 72.993103 128.0 74.023499 152.0 74.024101 233.0 74.024696 224.0 74.025299 141.0 78.958099 164.0 78.958801 201.0 78.959503 147.0 86.023003 284.0 86.023697 532.0 86.024498 761.0 86.025299 667.0 86.026001 405.0 86.026802 164.0 89.022102 121.0 89.022903 319.0 89.023697 531.0 89.024498 614.0 89.025299 432.0 89.0261 233.0 96.969498 125.0 105.000702 177.0 105.001701 209.0 105.002701 149.0 115.000099 129.0 115.001297 379.0 115.002502 642.0 115.003601 796.0 115.004799 593.0 115.005997 337.0 115.007202 111.0 120.010803 171.0 120.0121 249.0 120.013298 218.0 120.014603 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339643 PEPMASS=637.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 458.1634 Da; putative annotation: N/A; putative formula: C23H30N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339643 SCANS=18104 59.0135 42.0 71.013802 95.0 73.029503 151.0 81.034302 11.0 83.013802 101.0 87.008598 15.0 88.988098 70.0 89.016098 11.0 89.024399 508.0 92.0634 10.0 97.029503 117.0 101.024399 489.0 113.024498 47.0 115.0401 46.0 119.035103 59.0 125.0243 26.0 131.035095 16.0 143.035004 188.0 145.050705 302.0 161.045593 999.0 179.056198 209.0 205.072098 132.0 221.066895 66.0 223.082306 119.0 265.093292 141.0 307.103912 105.0 385.134613 66.0 427.08551 12.0 427.145599 406.0 427.206207 10.0 469.158691 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339644 PEPMASS=539.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 35.8763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:5163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339644 SCANS=18105 89.0243 60.0 101.024498 24.0 113.024597 23.0 119.035301 24.0 143.0354 20.0 161.046402 15.0 179.056198 61.0 296.935913 11.0 341.1091 209.0 503.162415 367.0 539.04657 43.0 539.138489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339645 PEPMASS=205.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.0427 Da; putative annotation: N/A; putative formula: C2H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Mayo032_pool_L_129_NEG_19Mar17_Lola-WCSH7906:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339645 SCANS=18106 133.186401 60.0 143.199905 362.0 161.115005 46.0 162.054199 999.0 171.337204 51.0 173.266296 39.0 175.132797 26.0 187.103195 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339646 PEPMASS=153.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Pyrimidinylmethanol (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S3_W1:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339646 SCANS=18107 81.0457 401.0 95.025101 48.0 107.066299 205.0 108.050003 206.0 109.040802 999.0 123.063004 823.0 125.037201 249.0 135.056702 403.0 151.049606 547.0 153.101593 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339647 PEPMASS=277.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 96.0145 Da; putative annotation: N/A; putative formula: C4H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339647 SCANS=18108 46.995499 43.0 59.014301 22.0 72.009102 24.0 107.046501 55.0 114.0541 61.0 119.050003 89.0 120.052597 221.0 128.0327 147.0 134.058701 33.0 137.076797 22.0 143.036301 11.0 148.042404 117.0 163.039398 123.0 164.042297 147.0 171.076904 13.0 180.066498 560.0 180.520599 64.0 181.069702 999.0 205.160202 96.0 215.078995 99.0 233.195694 44.0 258.914886 77.0 259.069794 77.0 277.082092 120.0 277.117096 335.0 277.180908 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339648 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 354.132 Da; putative annotation: N/A; putative formula: C20H23N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:15041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339648 SCANS=18109 54.1991 91.0 56.465 95.0 59.012402 697.0 61.7187 105.0 61.9869 724.0 71.012398 491.0 73.028099 256.0 85.028198 238.0 89.0233 416.0 92.174599 258.0 92.179802 250.0 101.023003 447.0 103.038902 288.0 116.971298 212.0 118.9646 152.0 119.033501 310.0 119.945801 384.0 125.022903 362.0 145.0495 163.0 146.960098 451.0 148.052307 416.0 154.479004 126.0 163.060104 463.0 165.088898 134.0 174.336395 136.0 174.955093 999.0 175.958298 353.0 176.9608 343.0 176.997406 204.0 242.943802 377.0 243.947601 153.0 257.790588 134.0 260.258392 152.0 271.060699 239.0 290.909393 139.0 298.253998 146.0 307.104187 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339649 PEPMASS=487.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 145.1103 Da; putative annotation: N/A; putative formula: C7H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339649 SCANS=18110 60.066502 14.0 60.069698 10.0 88.004097 26.0 100.077003 20.0 116.929001 15.0 126.092201 110.0 154.014999 20.0 196.098099 31.0 271.1698 50.0 298.144897 383.0 298.181213 418.0 299.14801 84.0 299.184296 76.0 322.993195 28.0 342.170502 999.0 342.207611 125.0 343.173706 182.0 343.210693 23.0 386.196808 946.0 387.200195 214.0 444.274811 23.0 469.27121 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339650 PEPMASS=340.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 161.7241 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082794:20101205_26_neg_29:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339650 SCANS=18111 80.221901 18.0 83.896599 18.0 84.520302 19.0 85.0299 54.0 87.4981 20.0 89.025101 570.0 95.014702 39.0 101.025101 466.0 109.9291 45.0 111.023598 20.0 112.7994 20.0 113.0252 754.0 114.429703 18.0 115.041496 25.0 119.035698 340.0 124.968399 20.0 125.025101 84.0 128.565002 20.0 131.035294 184.0 131.073898 20.0 141.069794 25.0 143.035706 630.0 149.046707 80.0 161.046005 332.0 171.003799 20.0 179.056503 999.0 179.0737 17.0 196.919296 100.0 205.623703 20.0 243.209 27.0 247.954697 19.0 341.056396 21.0 341.110687 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339651 PEPMASS=471.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 292.0217 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:6782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339651 SCANS=18112 50.634399 112.0 54.595001 113.0 59.013 339.0 59.140999 115.0 63.232101 121.0 66.897003 117.0 68.809998 116.0 68.934502 110.0 71.0131 210.0 77.357101 108.0 80.1922 118.0 80.850998 142.0 85.063904 103.0 88.817596 112.0 89.023804 626.0 98.961098 111.0 101.023903 276.0 106.435799 124.0 107.434196 119.0 113.024696 131.0 125.024399 358.0 149.488495 124.0 161.045502 148.0 163.003403 147.0 169.014404 256.0 174.3414 125.0 179.055893 249.0 185.669098 122.0 186.562302 126.0 191.035004 165.0 206.321396 153.0 233.009506 587.0 237.746796 133.0 241.606293 162.0 264.159698 128.0 265.035095 999.0 275.019714 203.0 291.014801 286.0 300.999786 340.0 367.922791 164.0 394.699707 132.0 411.056885 164.0 435.943298 144.0 447.570312 166.0 465.107605 132.0 471.077209 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339652 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200206_DOM_Holl_RW_neg_2:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339652 SCANS=18113 52.3311 35.0 54.026199 35.0 58.703899 39.0 61.834301 36.0 66.3284 37.0 68.0588 37.0 74.397598 41.0 76.666298 41.0 93.725197 36.0 112.936996 81.0 123.4561 38.0 129.231995 46.0 136.203995 40.0 143.900696 209.0 151.977295 42.0 152.173492 39.0 152.685501 38.0 175.872803 168.0 176.850006 40.0 191.106903 75.0 193.050095 72.0 206.263306 40.0 207.845306 136.0 209.045303 99.0 209.084702 354.0 220.761597 36.0 223.109604 63.0 235.0979 70.0 241.089294 114.0 253.089096 126.0 261.058014 39.0 272.797913 143.0 293.7854 37.0 300.466888 40.0 341.101105 714.0 363.9039 37.0 370.731689 40.0 385.091187 813.0 391.079895 40.0 395.118408 40.0 397.945099 38.0 440.63739 39.0 453.686493 37.0 457.304596 42.0 465.056091 36.0 489.1521 448.0 498.966187 38.0 533.152222 131.0 577.184692 435.0 577.250671 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339653 PEPMASS=237.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 26.016 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339653 SCANS=18114 52.689301 42.0 53.245701 42.0 55.430302 52.0 55.488098 55.0 58.6661 54.0 59.013699 298.0 59.694401 43.0 69.361099 47.0 71.013901 287.0 73.029602 92.0 77.940399 45.0 80.596603 44.0 83.573601 45.0 85.029503 173.0 87.008797 232.0 89.024597 263.0 90.991501 126.0 97.8703 52.0 98.084503 40.0 100.128098 44.0 101.024399 391.0 101.483803 42.0 113.024696 120.0 113.035698 84.0 123.198799 43.0 125.102303 47.0 128.397705 42.0 145.487595 42.0 147.029999 140.0 150.1548 42.0 157.013306 197.0 161.0457 74.0 172.398499 44.0 175.048904 64.0 189.028107 820.0 192.052399 41.0 193.073196 212.0 193.098206 62.0 193.134796 69.0 197.006195 46.0 207.038895 999.0 209.547501 46.0 220.506195 48.0 224.248001 44.0 230.604507 46.0 236.869995 192.0 237.049896 297.0 237.061096 78.0 237.0979 158.0 237.124695 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339654 PEPMASS=727.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 386.1243 Da; putative annotation: N/A; putative formula: C16H23N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C7_GC7_01_8320:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339654 SCANS=18115 79.956497 79.0 85.024399 68.0 101.019897 48.0 113.026398 113.0 125.027702 127.0 130.551498 34.0 130.752197 90.0 131.345901 29.0 136.013199 37.0 143.0242 53.0 143.043793 174.0 149.042206 100.0 155.033295 78.0 161.044998 442.0 162.029907 98.0 179.055405 999.0 179.873199 64.0 180.059006 59.0 203.060303 46.0 221.064499 587.0 231.072495 59.0 245.065094 189.0 251.077103 37.0 263.078094 154.0 266.078705 59.0 279.067291 29.0 280.064514 99.0 291.069489 42.0 292.029388 49.0 295.938202 36.0 297.072113 88.0 305.089386 25.0 309.075714 59.0 312.093292 51.0 322.082214 53.0 323.105804 424.0 324.094513 93.0 327.125488 549.0 328.133698 58.0 337.097687 60.0 338.800598 40.0 339.121185 436.0 341.117188 48.0 357.149689 78.0 381.126709 35.0 383.119507 28.0 387.148987 35.0 501.184692 37.0 681.255188 75.0 727.229126 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339655 PEPMASS=500.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 159.0288 Da; putative annotation: N/A; putative formula: C5H9N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339655 SCANS=18116 71.012604 581.0 84.979698 139.0 87.491501 225.0 89.0242 341.0 101.0261 248.0 110.050499 147.0 132.048996 310.0 158.023895 527.0 159.029099 271.0 161.024994 294.0 175.027405 263.0 176.035004 325.0 189.478394 248.0 278.064514 356.0 278.188599 287.0 278.439789 186.0 279.670807 139.0 338.089813 798.0 338.399292 170.0 338.90741 155.0 339.09549 341.0 380.105896 302.0 381.10141 279.0 387.957001 155.0 440.120911 333.0 499.792999 155.0 499.879211 209.0 500.145996 999.0 500.220612 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339656 PEPMASS=519.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.102 Da; putative annotation: N/A; putative formula: C13H16N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339656 SCANS=18117 50.1744 15.0 51.086498 16.0 52.6441 16.0 59.012402 32.0 59.9837 17.0 65.091103 15.0 71.012199 137.0 73.028 69.0 77.660797 16.0 83.012299 18.0 85.028603 19.0 87.007202 24.0 89.023003 262.0 97.028198 41.0 101.023003 520.0 113.023201 215.0 119.033897 81.0 125.023499 24.0 131.034103 150.0 143.0336 35.0 145.645798 20.0 149.044601 154.0 153.917099 16.0 154.060593 30.0 160.2052 18.0 161.044693 262.0 166.002701 20.0 166.017197 999.0 167.020294 71.0 179.055893 141.0 188.611496 17.0 191.055695 91.0 221.066605 118.0 243.037506 21.0 275.629608 18.0 279.080292 17.0 293.088501 27.0 312.026703 67.0 322.622192 18.0 334.121613 18.0 353.110809 71.0 358.101501 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339657 PEPMASS=248.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 61.0393 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_24hr_2_PLipid_041_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339657 SCANS=18118 167.092499 350.0 187.940704 446.0 191.094696 395.0 192.0737 999.0 205.007202 212.0 205.969803 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339658 PEPMASS=533.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 192.0576 Da; putative annotation: N/A; putative formula: C14H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_20RM_BESC-258-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run791:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339658 SCANS=18119 71.013802 11.0 113.024597 18.0 145.029602 95.0 157.050797 11.0 163.040207 34.0 174.032303 12.0 177.940796 26.0 191.071503 17.0 192.964294 51.0 202.027405 19.0 202.078796 72.0 205.050705 116.0 229.050598 11.0 235.061295 17.0 265.071686 23.0 279.066315 19.0 282.089813 22.0 287.053589 13.0 293.087708 43.0 294.053406 11.0 294.089813 44.0 297.113403 21.0 301.092896 73.0 304.074188 14.0 308.069092 16.0 309.076904 41.0 319.103302 11.0 320.069 13.0 322.084686 46.0 323.056091 37.0 323.09259 24.0 326.079712 18.0 327.123596 14.0 335.092499 30.0 338.079712 139.0 341.085693 25.0 341.103088 267.0 353.102997 901.0 356.090088 73.0 371.113495 999.0 395.113586 45.0 465.140289 19.0 487.057587 31.0 487.121887 864.0 503.155914 26.0 515.155823 132.0 533.06842 11.0 533.12793 42.0 533.166199 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339659 PEPMASS=604.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 436.222 Da; putative annotation: N/A; putative formula: C23H36N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_56:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339659 SCANS=18120 350.234985 882.0 418.206512 729.0 435.216095 279.0 543.326416 518.0 557.250183 135.0 558.274475 778.0 558.27832 792.0 558.281982 670.0 558.281982 693.0 558.285828 410.0 558.285828 572.0 559.277283 747.0 559.281006 927.0 586.268494 999.0 586.280029 396.0 586.28772 472.0 587.292175 171.0 588.478699 315.0 604.285217 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339660 PEPMASS=301.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S74_neg_1:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339660 SCANS=18121 57.0336 266.0 59.012901 358.0 71.012802 306.0 71.0494 175.0 72.992302 172.0 73.028397 406.0 75.007896 168.0 78.9179 154.0 79.956497 314.0 80.915802 130.0 80.964203 583.0 83.049103 124.0 85.028603 469.0 87.007797 302.0 87.044296 160.0 89.0233 137.0 97.028702 162.0 99.044296 297.0 101.0233 999.0 103.038902 152.0 107.049698 121.0 109.065002 176.0 111.044296 184.0 113.023804 106.0 113.060097 189.0 115.039299 108.0 121.029404 102.0 121.065102 189.0 123.044403 241.0 125.059799 276.0 127.039299 129.0 135.043594 110.0 135.080902 124.0 137.059998 262.0 139.075699 230.0 149.097198 174.0 151.075806 199.0 153.091797 183.0 155.070099 115.0 165.092194 120.0 181.086899 376.0 221.081696 702.0 221.297195 317.0 255.125107 110.0 283.1185 134.0 301.006409 107.0 301.040985 357.0 301.078094 817.0 301.127594 813.0 301.165894 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339661 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_010:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339661 SCANS=18122 52.2299 212.0 59.012699 999.0 71.012802 689.0 72.991798 955.0 73.028603 319.0 81.033501 242.0 83.049202 457.0 85.028198 510.0 87.007401 676.0 89.023697 184.0 91.5149 204.0 95.048599 240.0 99.043297 390.0 101.022598 203.0 109.027397 541.0 111.042397 232.0 123.332603 183.0 125.060204 241.0 127.038498 519.0 145.049194 312.0 231.621902 197.0 242.994003 197.0 248.276306 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339662 PEPMASS=267.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 42.0203 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:3782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339662 SCANS=18123 52.370098 96.0 53.292999 108.0 53.8853 85.0 57.890301 99.0 62.536098 94.0 65.012901 160.0 66.008202 271.0 66.859299 112.0 67.752403 104.0 76.917297 97.0 82.039398 252.0 85.110397 109.0 106.039703 999.0 107.034897 326.0 116.9944 153.0 120.055496 195.0 121.050697 242.0 131.035202 160.0 132.055099 133.0 133.050797 172.0 147.066299 149.0 157.050705 218.0 159.066299 152.0 171.066193 176.0 172.061707 214.0 178.991592 269.0 184.061203 158.0 198.078201 355.0 198.998398 166.0 201.090195 244.0 206.986694 280.0 207.0056 199.0 225.0914 253.0 226.993103 314.0 240.103195 253.0 247.001007 363.0 266.984711 624.0 267.113495 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339663 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:49_b1t4_Nrp:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339663 SCANS=18124 59.506599 14.0 64.567001 13.0 71.707497 15.0 79.956497 14.0 95.060204 39.0 99.7621 14.0 107.049301 27.0 111.055099 66.0 116.9263 15.0 118.065399 29.0 119.0494 16.0 123.032303 18.0 133.028397 34.0 140.058594 35.0 140.605194 14.0 162.078094 24.0 163.039902 28.0 188.057602 81.0 199.087204 25.0 204.065994 61.0 213.103195 33.0 216.089706 81.0 229.098297 281.0 231.1138 999.0 245.093597 27.0 257.094086 36.0 275.103912 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339664 PEPMASS=627.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 286.0839 Da; putative annotation: N/A; putative formula: C16H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339664 SCANS=18125 83.013802 16.0 85.029404 51.0 87.008698 21.0 89.024399 274.0 92.026802 23.0 93.034599 56.0 95.013901 29.0 97.029503 35.0 101.024399 217.0 107.050301 82.0 108.021698 207.0 113.024498 152.0 119.035004 222.0 121.029503 430.0 123.045197 416.0 125.024498 224.0 131.035004 46.0 133.029602 18.0 135.008804 105.0 136.016602 27.0 143.035004 80.0 149.045593 30.0 151.0401 138.0 161.045593 100.0 167.035004 34.0 173.5 21.0 179.035004 50.0 179.056198 273.0 194.058502 66.0 195.044998 16.0 197.060806 29.0 202.078796 107.0 202.095993 23.0 202.100494 15.0 209.082001 168.0 213.092194 30.0 221.066696 214.0 224.048004 42.0 225.055801 307.0 227.071503 29.0 239.071701 23.0 242.058502 29.0 245.066696 17.0 257.082001 870.0 263.077301 95.0 323.098389 999.0 419.134888 78.0 419.171295 75.0 473.130096 37.0 581.187683 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339665 PEPMASS=674.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 495.3923 Da; putative annotation: N/A; putative formula: C29H53NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097042_n:scan:2557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339665 SCANS=18126 59.012199 996.0 71.012299 467.0 74.095001 340.0 89.022903 999.0 95.494003 357.0 101.022903 777.0 112.984001 571.0 117.094902 302.0 119.033401 410.0 130.920807 433.0 152.367401 353.0 153.131897 330.0 165.511398 376.0 180.703995 354.0 410.816986 397.0 494.388611 487.0 567.986084 508.0 672.526428 442.0 674.453186 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339666 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 244.0738 Da; putative annotation: N/A; putative formula: C14H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339666 SCANS=18127 57.033199 64.0 59.012501 444.0 67.017502 17.0 69.033203 111.0 71.012497 267.0 72.991699 69.0 73.028099 46.0 75.007401 149.0 83.012497 20.0 85.028099 462.0 87.007301 135.0 89.022903 78.0 95.012398 134.0 97.028 75.0 99.007401 186.0 101.022903 20.0 103.002296 64.0 109.028 38.0 111.007202 14.0 113.023102 450.0 115.002502 83.0 117.017998 82.0 123.0439 14.0 129.018005 46.0 135.044006 95.0 137.059494 26.0 147.044205 57.0 157.012497 15.0 159.043594 13.0 161.059402 32.0 171.080795 35.0 173.059998 282.0 174.067703 30.0 175.024597 57.0 175.075195 28.0 187.074905 17.0 188.047394 13.0 189.055298 111.0 189.091293 101.0 199.075607 134.0 201.055298 125.0 202.062195 15.0 215.071106 68.0 217.086594 239.0 233.082794 15.0 261.076996 999.0 261.108612 34.0 301.069305 12.0 327.044708 14.0 437.107788 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339667 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 504.1695 Da; putative annotation: N/A; putative formula: C21H33N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_QCMix_Neg_MS2:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339667 SCANS=18128 101.023804 46.0 113.023903 31.0 119.0345 12.0 143.0345 24.0 161.045197 38.0 178.276596 11.0 179.055603 201.0 221.065903 119.0 323.097687 25.0 341.108612 30.0 503.160309 999.0 504.163788 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339668 PEPMASS=305.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 143.0476 Da; putative annotation: N/A; putative formula: C8H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339668 SCANS=18129 144.041107 589.0 160.036606 993.0 161.0354 498.0 162.059006 999.0 188.033295 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339669 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 306.1316 Da; putative annotation: N/A; putative formula: C13H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339669 SCANS=18130 52.0527 44.0 57.465698 54.0 59.012501 403.0 71.012398 410.0 72.991402 109.0 73.028099 62.0 74.371803 43.0 79.321503 39.0 80.640297 46.0 85.028297 113.0 87.033302 46.0 89.023003 999.0 99.007301 88.0 100.8871 47.0 101.023003 271.0 112.983902 135.0 113.022598 105.0 119.033699 112.0 121.507896 48.0 131.033997 271.0 141.066696 51.0 148.259705 58.0 149.044006 178.0 172.966599 53.0 179.055405 49.0 180.066498 42.0 181.857605 47.0 181.873001 70.0 191.054993 241.0 199.157593 64.0 299.962097 61.0 300.208801 43.0 300.577209 56.0 409.094788 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339670 PEPMASS=600.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 511.1686 Da; putative annotation: N/A; putative formula: C36H21N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:3693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339670 SCANS=18131 58.005402 134.0 59.013199 532.0 71.013397 999.0 72.992699 178.0 73.155403 59.0 85.029198 172.0 87.008698 79.0 89.0242 980.0 93.9869 55.0 95.013702 82.0 101.024101 369.0 108.045898 65.0 110.714996 61.0 113.024803 325.0 113.156601 64.0 113.474998 60.0 119.034897 417.0 121.029404 165.0 123.045097 417.0 128.198196 51.0 134.025208 267.0 143.035004 84.0 152.034805 323.0 179.056305 128.0 389.18869 60.0 400.533508 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339671 PEPMASS=307.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 145.0537 Da; putative annotation: 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339671 SCANS=18132 59.012798 62.0 73.028603 63.0 79.956299 67.0 80.964302 79.0 85.028603 39.0 91.054298 34.0 97.028397 40.0 111.044197 39.0 112.039497 286.0 116.0495 34.0 118.0653 287.0 127.050499 182.0 128.0345 126.0 147.0448 40.0 162.047806 46.0 162.055496 999.0 163.058594 104.0 163.075806 34.0 164.070908 48.0 175.076202 36.0 177.091599 54.0 177.127594 34.0 179.071198 33.0 189.091995 47.0 201.127594 47.0 203.1073 48.0 211.010101 39.0 213.103195 87.0 214.087799 37.0 219.065796 47.0 219.102707 61.0 219.138794 61.0 220.134094 33.0 221.118103 67.0 231.065903 32.0 231.114197 35.0 233.118103 46.0 257.093201 162.0 262.109314 39.0 263.09259 78.0 263.128998 94.0 264.123993 48.0 265.108795 79.0 275.104492 134.0 306.100494 97.0 306.136108 80.0 307.083191 201.0 307.118805 244.0 307.13269 118.0 307.155792 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339672 PEPMASS=339.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 160.0358 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:4031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339672 SCANS=18133 44.992298 250.0 55.024502 214.0 57.029499 214.0 59.012001 999.0 61.986198 500.0 67.050499 214.0 68.990799 214.0 71.009598 749.0 73.028801 214.0 75.003197 250.0 78.917397 214.0 80.962997 214.0 81.064201 214.0 83.008003 214.0 85.024002 749.0 86.7994 214.0 87.0392 214.0 89.0224 999.0 99.042397 214.0 100.073097 214.0 101.025703 214.0 107.083504 214.0 109.028 214.0 113.024597 999.0 114.969299 250.0 119.0326 250.0 123.996101 214.0 125.043701 250.0 141.016006 250.0 159.005997 500.0 174.992905 999.0 179.057999 250.0 190.036697 214.0 192.987 500.0 216.990005 250.0 229.957794 214.0 235.182999 214.0 248.966095 250.0 258.96579 214.0 260.950806 214.0 261.0802 214.0 263.123413 214.0 279.245911 250.0 285.150391 214.0 295.147095 250.0 302.953308 214.0 321.14151 250.0 338.992615 214.0 339.196991 999.0 339.326385 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339673 PEPMASS=807.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 658.3937 Da; putative annotation: N/A; putative formula: C45H55O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339673 SCANS=18134 58.004601 28.0 58.608101 11.0 59.012501 179.0 66.102203 14.0 66.882599 14.0 70.930801 12.0 71.012497 177.0 72.991798 22.0 73.028297 11.0 83.984596 11.0 85.028198 287.0 87.0438 378.0 89.023003 301.0 101.059502 999.0 113.023201 742.0 113.058998 16.0 115.075203 133.0 119.9161 16.0 125.059799 64.0 131.033905 740.0 141.414307 11.0 143.070404 270.0 149.044693 42.0 155.070297 27.0 173.080795 84.0 208.2836 14.0 225.185593 306.0 233.102798 155.0 251.674301 13.0 275.541412 13.0 319.138489 37.0 381.17749 12.0 527.323486 56.0 629.392883 34.0 687.835388 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339674 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 206.0436 Da; putative annotation: N/A; putative formula: C8H14O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339674 SCANS=18135 59.013 743.0 61.987499 227.0 71.0131 397.0 71.271004 188.0 75.007698 339.0 78.958298 176.0 89.023499 999.0 101.023697 429.0 101.713203 285.0 113.022797 195.0 116.928101 596.0 119.033699 286.0 126.7257 208.0 133.049896 341.0 222.227707 250.0 262.892914 204.0 264.991486 225.0 267.007812 681.0 310.997986 298.0 357.087006 469.0 357.133911 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339675 PEPMASS=477.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 257.067 Da; putative annotation: N/A; putative formula: C7H16NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339675 SCANS=18136 59.0131 117.0 59.013401 150.0 59.013599 137.0 71.013199 161.0 71.013496 304.0 71.013802 255.0 71.014099 129.0 72.992599 155.0 72.992897 190.0 72.993202 171.0 72.9935 111.0 79.956398 121.0 79.956703 278.0 79.9571 449.0 79.957397 473.0 79.957802 299.0 79.958099 132.0 80.964302 215.0 80.9646 443.0 80.964996 682.0 80.965302 667.0 80.965698 415.0 80.966003 184.0 89.023903 134.0 89.0243 190.0 89.024696 192.0 89.025101 140.0 100.039299 148.0 100.039803 294.0 100.040298 431.0 100.040703 380.0 100.041199 227.0 101.023399 219.0 101.023903 393.0 101.0243 518.0 101.024803 397.0 101.025299 223.0 119.033096 127.0 119.033699 413.0 119.034302 714.0 119.034897 904.0 119.0355 677.0 119.036102 380.0 256.053894 172.0 256.055786 480.0 256.0578 815.0 256.059692 999.0 256.061615 737.0 256.063599 413.0 256.065613 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339676 PEPMASS=481.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 140.0588 Da; putative annotation: N/A; putative formula: C6H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339676 SCANS=18137 59.013199 134.0 59.013401 195.0 59.013599 173.0 59.013802 104.0 71.012901 305.0 71.013199 618.0 71.013496 949.0 71.013802 932.0 71.014099 593.0 71.014397 279.0 72.992599 99.0 72.992897 131.0 72.993202 102.0 73.029099 134.0 73.029404 168.0 73.029701 123.0 83.013603 148.0 83.014 172.0 83.014397 121.0 85.028999 118.0 85.029297 186.0 85.029701 196.0 85.030098 129.0 89.023903 183.0 89.0243 280.0 89.024696 273.0 89.025101 172.0 95.061203 134.0 95.061699 162.0 95.062103 117.0 97.028801 106.0 97.029198 167.0 97.029701 173.0 97.030098 114.0 101.023399 204.0 101.023804 370.0 101.0243 512.0 101.024803 427.0 101.025299 254.0 113.023804 120.0 113.024399 156.0 113.024902 117.0 139.048904 119.0 139.049698 397.0 139.0504 720.0 139.051193 999.0 139.052002 840.0 139.052795 503.0 139.053604 192.0 161.045593 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339677 PEPMASS=262.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 67.0054 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339677 SCANS=18138 57.033001 61.0 71.0121 30.0 84.007301 999.0 85.027901 53.0 99.007103 73.0 129.017807 501.0 177.039505 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339678 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 342.1161 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B11_Apple_Apple2:scan:52 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339678 SCANS=18139 57.033699 19.0 59.013 22.0 71.013496 16.0 85.029503 21.0 87.008102 999.0 103.004204 26.0 129.019699 123.0 159.029602 22.0 176.998001 12.0 177.040405 823.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339679 PEPMASS=470.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-38_NEG:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339679 SCANS=18140 124.410301 54.0 127.951202 58.0 129.616806 59.0 131.320404 63.0 143.034897 74.0 161.045807 962.0 177.566101 57.0 178.472595 65.0 179.056702 532.0 206.273193 95.0 212.150101 62.0 221.067001 402.0 225.225906 58.0 233.617996 59.0 263.077606 259.0 272.523285 59.0 281.088806 161.0 340.159485 69.0 340.987701 158.0 341.079315 198.0 341.109802 999.0 362.822998 65.0 427.1138 178.0 433.475586 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339680 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 338.084 Da; putative annotation: N/A; putative formula: C17H14N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339680 SCANS=18141 50.537701 115.0 51.592201 117.0 54.2243 128.0 54.993599 112.0 59.013199 875.0 59.104 114.0 59.186001 109.0 65.409203 129.0 68.287201 109.0 71.013199 485.0 71.358002 134.0 74.113899 144.0 85.029099 332.0 87.008301 504.0 89.024002 999.0 92.927696 126.0 93.234703 136.0 94.966301 128.0 95.013496 229.0 96.493698 139.0 96.959801 467.0 96.969299 840.0 97.108101 128.0 101.0242 728.0 103.441498 147.0 111.087502 116.0 113.024399 878.0 119.034698 401.0 122.068398 137.0 122.864197 130.0 123.643997 126.0 136.149994 134.0 146.650696 130.0 179.056 287.0 216.928299 341.0 293.088013 402.0 337.076691 199.0 341.110687 166.0 499.735992 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339681 PEPMASS=420.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 331.1385 Da; putative annotation: N/A; putative formula: C16H22N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339681 SCANS=18142 58.029301 61.0 59.013302 386.0 71.013298 999.0 72.992599 111.0 74.393898 18.0 83.013298 22.0 86.483398 15.0 89.023903 335.0 112.039703 188.0 113.071999 16.0 115.002998 55.0 124.039803 202.0 133.013702 554.0 138.055603 99.0 139.050797 27.0 140.034607 56.0 153.066895 24.0 154.078094 14.0 155.082504 36.0 157.0616 49.0 166.050903 78.0 183.077103 75.0 392.249908 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339682 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 184.0732 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E3:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339682 SCANS=18143 53.472401 82.0 54.887501 92.0 57.033798 278.0 59.013199 388.0 60.526901 77.0 71.013298 438.0 73.028999 106.0 79.578102 88.0 82.814796 103.0 85.029297 99.0 89.0242 345.0 99.044998 334.0 101.0243 314.0 105.4189 85.0 113.024803 215.0 141.092606 105.0 153.019302 157.0 158.577499 86.0 161.045502 303.0 162.375198 107.0 163.443802 97.0 168.042801 656.0 183.066299 999.0 185.081802 265.0 202.421097 89.0 221.103394 198.0 241.020493 122.0 242.348404 92.0 247.436096 98.0 357.054504 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339683 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339683 SCANS=18144 56.7258 76.0 57.0336 103.0 59.012901 442.0 69.033401 76.0 70.227203 69.0 71.012802 556.0 71.048897 102.0 72.992104 189.0 73.028603 511.0 75.007599 198.0 80.6418 78.0 83.0494 117.0 85.028397 533.0 87.0075 143.0 87.044296 129.0 89.023399 623.0 97.028503 126.0 99.0438 234.0 101.023201 217.0 101.059402 84.0 103.486298 78.0 109.064903 97.0 111.006203 82.0 111.043999 237.0 113.023102 128.0 114.759804 73.0 115.038696 275.0 115.666603 80.0 127.038498 81.0 129.054901 136.0 139.039001 105.0 183.064194 104.0 191.056503 352.0 201.076508 190.0 225.617996 120.0 231.087296 273.0 248.940598 118.0 248.972702 279.0 249.060303 193.0 249.097198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339684 PEPMASS=597.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 240.0791 Da; putative annotation: N/A; putative formula: C7H18N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339684 SCANS=18145 119.049797 14.0 123.044601 32.0 125.023598 37.0 137.059799 11.0 139.039703 23.0 153.055099 12.0 165.055298 33.0 167.034195 134.0 173.545395 106.0 179.034302 22.0 179.070404 16.0 181.050201 13.0 189.054596 24.0 197.0448 29.0 207.065094 19.0 209.044907 198.0 221.045197 21.0 223.059692 12.0 239.055603 92.0 251.055405 37.0 263.056091 16.0 269.065704 27.0 273.076202 47.0 281.066711 15.0 285.075592 12.0 315.086914 175.0 316.088715 11.0 327.086914 74.0 329.102509 10.0 341.101715 22.0 345.097809 87.0 357.097504 999.0 358.101105 81.0 369.09729 47.0 387.108307 731.0 388.111786 63.0 399.108307 57.0 417.118896 215.0 417.181213 11.0 418.124207 20.0 429.119507 19.0 459.1297 80.0 477.140411 304.0 477.218201 10.0 478.143707 33.0 489.139801 55.0 507.150391 32.0 551.213623 26.0 579.172913 35.0 597.182373 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339685 PEPMASS=745.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 566.1616 Da; putative annotation: N/A; putative formula: C23H30N6O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC112:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339685 SCANS=18146 59.0121 164.0 64.550499 78.0 68.5028 74.0 71.012199 215.0 73.027802 493.0 73.822601 79.0 74.754601 96.0 78.375397 83.0 83.0121 151.0 89.022697 391.0 91.905296 205.0 96.788498 77.0 97.028 118.0 101.022903 710.0 103.0382 80.0 107.25 82.0 113.023003 113.0 117.378098 78.0 119.033699 127.0 131.034393 95.0 140.126297 85.0 143.033493 110.0 145.050003 157.0 155.687302 81.0 161.044205 999.0 179.055801 130.0 221.067307 339.0 229.848999 88.0 233.3134 83.0 262.859314 96.0 265.093292 100.0 307.10379 141.0 341.110596 104.0 355.290009 87.0 382.723694 112.0 427.145386 520.0 447.983307 92.0 487.164795 157.0 589.198608 411.0 624.412476 99.0 745.214111 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339686 PEPMASS=273.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 94.0191 Da; putative annotation: N/A; putative formula: C9H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF79_NEG:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339686 SCANS=18147 50.8396 13.0 52.431999 14.0 54.551399 15.0 59.104198 15.0 60.532902 13.0 67.296303 15.0 71.013298 425.0 75.594398 13.0 81.034103 527.0 83.013199 32.0 84.021004 22.0 85.028999 74.0 85.067398 13.0 87.008102 29.0 89.023903 660.0 93.034103 15.0 95.013199 40.0 99.044601 707.0 101.023804 762.0 111.044502 999.0 113.019699 18.0 113.023804 249.0 113.7817 15.0 119.034302 563.0 123.044197 17.0 127.001701 14.0 129.054993 165.0 129.944 14.0 131.034393 38.0 137.873901 12.0 141.054901 27.0 143.034195 129.0 149.0448 36.0 161.044495 81.0 162.651505 14.0 172.447205 12.0 173.555603 14.0 179.055298 446.0 181.054901 13.0 213.148804 23.0 214.875504 34.0 219.086502 52.0 237.097 173.0 257.395599 14.0 273.073792 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339687 PEPMASS=452.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 271.8513 Da; putative annotation: N/A; putative formula: H3O7P3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:12174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339687 SCANS=18148 71.012398 166.0 72.991501 17.0 73.028 107.0 83.012497 14.0 85.027901 43.0 87.0075 29.0 87.043999 14.0 89.023003 234.0 101.016296 12.0 101.023102 313.0 103.038696 122.0 112.978104 22.0 112.984299 999.0 113.023102 57.0 113.9879 25.0 115.038803 35.0 119.0336 90.0 125.0233 19.0 127.038597 10.0 131.033707 52.0 143.033997 84.0 145.049896 33.0 161.045593 10.0 163.060104 496.0 164.064102 17.0 179.055496 24.0 180.972107 161.0 181.916901 12.0 191.946304 14.0 205.071198 169.0 248.960403 270.0 249.060104 13.0 249.964005 12.0 261.132599 16.0 265.092896 52.0 267.071991 23.0 316.947296 41.0 385.115204 19.0 407.192413 545.0 407.247406 20.0 408.195892 55.0 453.199188 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339688 PEPMASS=855.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 676.2524 Da; putative annotation: N/A; putative formula: C32H37N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8338:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339688 SCANS=18149 71.017601 48.0 81.034897 88.0 89.024696 116.0 89.565201 28.0 92.113197 32.0 99.045601 436.0 99.157997 11.0 101.0252 215.0 104.224297 15.0 106.938004 14.0 113.025299 157.0 118.756203 17.0 119.035004 296.0 125.0242 999.0 125.364403 16.0 131.035004 57.0 142.981003 19.0 143.034195 54.0 149.048004 26.0 161.046494 145.0 179.056702 218.0 191.061203 26.0 221.064804 94.0 261.099091 53.0 325.138611 162.0 427.165009 147.0 428.173401 42.0 808.389404 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339689 PEPMASS=491.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 163.9955 Da; putative annotation: N/A; putative formula: C4H4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:9905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339689 SCANS=18150 57.149799 76.0 59.013302 58.0 62.555698 58.0 63.924301 58.0 71.013298 112.0 83.049797 344.0 83.052101 58.0 84.053101 102.0 91.912804 61.0 108.021599 238.0 109.029404 472.0 113.0242 72.0 115.920601 115.0 121.029297 307.0 122.0327 130.0 124.460297 66.0 125.024597 126.0 130.944 115.0 152.011398 999.0 153.019302 282.0 153.539001 60.0 155.552307 59.0 160.016296 113.0 161.024506 207.0 169.014099 349.0 175.0401 434.0 177.056198 68.0 179.522095 65.0 189.092102 69.0 193.050507 85.0 205.0867 579.0 206.090302 400.0 207.094406 83.0 227.067398 78.0 240.745102 63.0 248.975906 69.0 300.99881 108.0 301.032715 65.0 314.144409 60.0 315.052399 80.0 315.072693 294.0 315.528595 79.0 316.055389 74.0 323.81601 61.0 327.123901 328.0 328.127289 910.0 329.131104 232.0 346.612915 58.0 359.150208 136.0 491.118011 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339690 PEPMASS=386.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 207.7856 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC2-Top5_neg:scan:5574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339690 SCANS=18151 59.012402 243.0 67.545502 108.0 68.2724 97.0 70.266701 98.0 71.012497 196.0 89.023201 591.0 101.023102 213.0 113.022903 205.0 119.033997 337.0 158.994797 121.0 174.9561 140.0 179.055893 277.0 188.948105 239.0 224.861099 115.0 261.562012 142.0 268.851105 999.0 312.841187 590.0 341.108612 193.0 341.903412 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339691 PEPMASS=333.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 108.0472 Da; putative annotation: N/A; putative formula: C7H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D07d-14:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339691 SCANS=18152 51.196499 80.0 63.743099 86.0 65.013199 120.0 66.008499 177.0 66.999199 82.0 82.039703 127.0 106.039902 999.0 107.035301 228.0 123.444099 105.0 126.305 105.0 130.040405 110.0 131.035904 163.0 132.055603 151.0 145.0513 120.0 203.287094 96.0 222.077606 151.0 269.768188 114.0 272.980896 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339692 PEPMASS=943.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 764.2162 Da; putative annotation: N/A; putative formula: C35H40O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339692 SCANS=18153 54.405499 160.0 54.983501 138.0 59.012402 613.0 65.247299 144.0 70.730698 171.0 71.012497 903.0 73.028099 260.0 80.239098 168.0 80.586304 161.0 89.023102 828.0 91.515701 145.0 101.023201 882.0 112.984596 471.0 113.023102 433.0 119.034103 357.0 125.022903 321.0 128.544098 180.0 161.045105 316.0 166.074295 162.0 170.519699 162.0 205.488403 191.0 219.067795 240.0 254.151794 173.0 265.64859 194.0 319.746704 220.0 324.476013 175.0 346.571899 180.0 353.313995 190.0 369.098907 999.0 407.512512 225.0 615.821899 191.0 879.901489 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339693 PEPMASS=655.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380985-01_C18H20N2O4_ (delta mass: 328.1406 Da; putative annotation: N/A; putative formula: C11H25N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8268:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339693 SCANS=18154 94.032303 30.0 119.025497 49.0 137.033997 171.0 200.070297 48.0 221.095901 71.0 225.066406 291.0 243.079102 213.0 244.086807 11.0 327.134491 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339694 PEPMASS=723.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 398.2524 Da; putative annotation: N/A; putative formula: C29H35O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:BLANK-_1:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339694 SCANS=18155 79.957603 20.0 119.050598 56.0 170.005295 42.0 183.011993 999.0 184.017593 34.0 197.028595 44.0 225.060394 19.0 239.076508 19.0 325.18399 681.0 326.186005 43.0 339.201385 685.0 340.201996 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339695 PEPMASS=326.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 144.0403 Da; putative annotation: N/A; putative formula: C10H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:4089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339695 SCANS=18156 59.012299 68.0 72.007301 16.0 78.957603 45.0 90.001602 10.0 96.967697 27.0 98.023003 13.0 100.038902 11.0 101.022598 130.0 111.018303 40.0 113.0336 31.0 116.926598 16.0 134.045395 926.0 135.0298 11.0 135.049194 13.0 147.043198 81.0 164.069794 999.0 165.030304 14.0 165.072693 15.0 206.080002 30.0 210.9991 17.0 221.144897 17.0 236.091599 60.0 248.091797 11.0 253.079605 14.0 266.086487 39.0 267.072388 17.0 268.073914 23.0 278.101715 14.0 326.132599 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339696 PEPMASS=1099.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 920.4915 Da; putative annotation: N/A; putative formula: C65H64N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339696 SCANS=18157 83.012703 31.0 85.028397 130.0 87.007401 22.0 89.023399 474.0 89.029701 16.0 95.012802 61.0 97.028198 29.0 99.007599 17.0 100.167702 40.0 100.175697 17.0 101.023399 359.0 101.031097 12.0 111.007401 11.0 113.023399 459.0 113.032501 19.0 119.033897 99.0 125.023697 43.0 129.018295 13.0 131.034302 63.0 142.026199 45.0 143.034103 124.0 149.044601 39.0 155.033295 14.0 161.0448 311.0 179.054993 89.0 225.139206 16.0 445.366913 14.0 541.39209 49.0 607.422424 17.0 721.453918 13.0 739.466125 163.0 751.462402 48.0 769.470581 33.0 891.525085 35.0 899.507385 13.0 901.517578 999.0 1063.57019 275.0 1099.546875 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339697 PEPMASS=713.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 357.2002 Da; putative annotation: N/A; putative formula: C17H32N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Doentes:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339697 SCANS=18158 57.334801 57.0 58.040401 133.0 59.7029 75.0 75.3367 76.0 77.878304 76.0 80.405602 67.0 87.008499 709.0 87.012703 94.0 96.3722 70.0 97.653503 74.0 112.087601 114.0 114.0923 264.0 115.845901 77.0 155.082306 110.0 157.627502 76.0 185.165298 999.0 197.164398 86.0 226.191803 179.0 227.187195 174.0 248.173996 82.0 279.972412 74.0 286.835297 86.0 353.669586 82.0 356.193787 616.0 383.826508 77.0 594.126221 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339698 PEPMASS=575.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 450.4463 Da; putative annotation: N/A; putative formula: C30H58O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:7719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339698 SCANS=18159 57.034901 24.0 63.941399 38.0 65.003601 157.0 68.250099 10.0 81.034798 23.0 83.014297 75.0 125.025002 999.0 125.042 15.0 139.538895 10.0 228.0923 12.0 383.205505 26.0 463.455688 13.0 465.468506 59.0 489.474396 15.0 491.447998 19.0 531.479675 249.0 533.461487 27.0 534.641113 11.0 562.404114 12.0 575.27002 38.0 575.470276 758.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339699 PEPMASS=727.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 552.1731 Da; putative annotation: N/A; putative formula: C25H20N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339699 SCANS=18160 59.014099 341.0 67.019402 28.0 69.035103 82.0 71.014198 54.0 73.030098 177.0 85.0298 484.0 87.002296 56.0 87.009102 999.0 93.035004 41.0 95.014099 184.0 97.0299 257.0 99.046402 41.0 99.108597 27.0 101.024902 40.0 103.040604 125.0 109.0299 71.0 111.009201 50.0 113.025101 333.0 115.004402 109.0 115.040901 64.0 119.7603 28.0 125.0252 33.0 127.040703 235.0 129.020203 51.0 137.025101 61.0 139.004196 202.0 145.050903 138.0 155.035995 85.0 157.014801 193.0 169.050995 36.0 173.047104 50.0 175.025497 660.0 181.053299 37.0 199.025497 333.0 217.036301 398.0 243.145706 29.0 263.896088 38.0 285.06189 33.0 303.073914 108.0 345.0849 69.0 387.094391 100.0 404.541687 28.0 406.998291 30.0 623.146973 81.0 685.198425 41.0 709.187317 116.0 727.200317 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339700 PEPMASS=445.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 102.0255 Da; putative annotation: N/A; putative formula: C3H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339700 SCANS=18161 50.775902 59.0 58.6339 64.0 59.014 413.0 71.013901 306.0 73.0298 96.0 85.030098 195.0 89.024902 388.0 99.009399 167.0 101.024803 294.0 113.025002 271.0 119.0354 85.0 120.714401 59.0 127.659401 73.0 149.045898 81.0 161.046402 217.0 188.491104 61.0 191.058105 116.0 269.0466 999.0 271.096588 877.0 282.056 268.0 283.096008 70.0 286.884003 75.0 297.077515 60.0 297.680511 62.0 301.108002 847.0 313.166412 229.0 325.07251 524.0 413.36441 62.0 445.129486 183.0 445.214813 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339701 PEPMASS=863.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 684.188 Da; putative annotation: N/A; putative formula: C28H39N4O10P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339701 SCANS=18162 51.279999 59.0 57.7215 54.0 57.974098 104.0 59.012199 217.0 60.898899 56.0 61.983898 103.0 61.9869 999.0 63.9655 52.0 67.290199 72.0 71.012199 254.0 73.028099 94.0 75.082298 60.0 78.957603 420.0 87.007301 162.0 89.022903 620.0 92.926598 310.0 94.923599 222.0 96.958603 104.0 96.968102 246.0 97.028198 77.0 98.216202 66.0 101.023003 586.0 104.807999 68.0 108.900803 349.0 110.897797 278.0 112.895302 95.0 113.023003 239.0 119.034302 124.0 119.945602 383.0 124.006104 137.0 126.904297 152.0 134.666794 83.0 135.920105 209.0 137.917206 82.0 143.033997 144.0 161.044601 243.0 162.939301 73.0 165.0392 70.0 167.020004 215.0 172.360992 66.0 179.055298 630.0 221.066803 283.0 226.470596 76.0 323.099091 91.0 337.2117 75.0 341.110992 112.0 365.108093 82.0 383.120697 400.0 545.171875 114.0 547.20343 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339702 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 99.0056 Da; putative annotation: N/A; putative formula: C2HN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339702 SCANS=18163 53.826698 12.0 54.464001 14.0 70.280403 14.0 80.965202 12.0 84.719299 12.0 91.2117 13.0 97.411102 11.0 101.2369 11.0 144.497498 11.0 145.137695 14.0 151.113007 27.0 152.579193 14.0 177.0923 26.0 191.019501 13.0 195.102997 22.0 197.779404 12.0 202.0616 18.0 202.078796 999.0 203.081894 151.0 255.087204 39.0 257.103394 29.0 283.081604 16.0 301.038788 23.0 301.059998 89.0 301.093109 420.0 301.128906 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339703 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 274.1054 Da; putative annotation: N/A; putative formula: C12H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339703 SCANS=18164 51.276402 102.0 59.012501 629.0 70.787598 95.0 71.012398 319.0 71.2584 213.0 72.991997 106.0 89.022697 151.0 98.1642 108.0 130.074402 101.0 139.075195 211.0 151.074905 237.0 213.076904 133.0 345.117706 211.0 363.130188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339704 PEPMASS=701.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 198.0247 Da; putative annotation: N/A; putative formula: C3H10N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_60:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339704 SCANS=18165 161.043503 443.0 161.043503 692.0 161.045502 443.0 161.045502 479.0 161.047501 582.0 161.158401 520.0 162.049103 675.0 179.054199 470.0 179.054199 531.0 179.056305 606.0 179.056305 842.0 179.058502 598.0 182.011307 483.0 221.062897 655.0 263.072601 509.0 281.071289 406.0 281.084686 498.0 281.087311 428.0 281.089996 776.0 323.099701 717.0 341.104492 401.0 341.107391 399.0 383.123901 432.0 414.106293 536.0 484.131195 393.0 503.1604 401.0 545.090393 393.0 545.160889 461.0 545.164612 377.0 545.168274 653.0 545.168274 891.0 545.168274 999.0 545.171997 368.0 545.171997 498.0 545.171997 520.0 545.171997 697.0 545.171997 853.0 545.171997 984.0 545.17572 613.0 545.17572 651.0 545.179504 531.0 546.177795 600.0 547.165894 485.0 587.172729 390.0 587.18042 476.0 587.18042 554.0 587.18811 390.0 588.170227 479.0 592.683105 384.0 701.186707 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339705 PEPMASS=340.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 177.079 Da; putative annotation: N/A; putative formula: C10H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_15:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339705 SCANS=18166 50.483002 16.0 55.2845 16.0 59.012699 122.0 61.987301 466.0 71.012802 127.0 73.028503 83.0 76.969002 29.0 85.028603 86.0 89.023499 56.0 94.979698 170.0 95.883598 17.0 95.979401 34.0 97.028603 34.0 101.023499 238.0 103.039001 16.0 105.166603 15.0 109.028702 18.0 113.023499 44.0 115.039101 47.0 118.979797 122.0 119.485397 17.0 131.034302 44.0 133.064896 21.0 144.995605 28.0 161.0448 38.0 163.060501 999.0 172.957306 55.0 176.009506 21.0 183.453003 20.0 187.006195 65.0 188.008102 46.0 209.315002 18.0 215.3367 16.0 239.924805 20.0 242.176407 146.0 254.906799 733.0 255.907501 34.0 257.902191 124.0 273.623199 17.0 280.131714 45.0 297.134613 427.0 311.595215 17.0 316.871307 19.0 322.082703 609.0 340.093109 792.0 340.143799 49.0 340.181305 26.0 340.202087 119.0 340.257507 18.0 340.330414 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339706 PEPMASS=423.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 274.1409 Da; putative annotation: N/A; putative formula: C17H24O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-2-E207_IR002_299:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339706 SCANS=18167 51.837601 90.0 51.983898 84.0 52.804199 80.0 58.332298 91.0 58.653301 88.0 59.012001 619.0 61.986698 122.0 67.187897 79.0 71.0121 999.0 71.5933 96.0 73.027802 259.0 85.027802 584.0 87.006897 144.0 89.022797 243.0 90.987396 133.0 94.618599 102.0 99.006798 154.0 101.022598 467.0 113.022301 225.0 153.029099 216.0 161.0439 111.0 186.365906 119.0 201.112 202.0 243.061295 419.0 291.14389 244.0 358.786499 136.0 383.888794 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339707 PEPMASS=419.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 240.0402 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339707 SCANS=18168 54.642601 348.0 55.6366 359.0 59.012199 999.0 71.012299 726.0 73.027802 588.0 73.574699 399.0 73.822502 391.0 80.123199 466.0 84.085899 474.0 89.023003 522.0 90.033302 455.0 91.619797 436.0 101.022598 574.0 142.373306 454.0 148.990097 492.0 179.057404 624.0 257.04361 797.0 300.219696 550.0 419.092896 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339708 PEPMASS=383.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 190.0976 Da; putative annotation: N/A; putative formula: C6H15N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339708 SCANS=18169 71.013901 11.0 85.0298 45.0 99.009201 10.0 117.035202 48.0 129.019897 24.0 134.037903 496.0 149.061493 101.0 159.030396 10.0 191.057007 51.0 193.051498 999.0 209.067505 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339709 PEPMASS=325.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 119.0883 Da; putative annotation: N/A; putative formula: C7H9N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339709 SCANS=18170 146.939301 12.0 151.040894 27.0 163.040894 139.0 191.072601 22.0 205.088501 33.0 206.095795 999.0 259.134796 23.0 312.137695 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339710 PEPMASS=838.642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 659.5857 Da; putative annotation: N/A; putative formula: C42H77NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:8075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339710 SCANS=18171 59.013901 580.0 71.014 393.0 89.024597 555.0 101.024399 459.0 112.172997 121.0 112.985199 175.0 113.024803 164.0 119.0354 257.0 170.662399 130.0 174.642593 121.0 229.442001 101.0 253.2173 258.0 281.248291 999.0 337.347198 199.0 452.4133 297.0 476.803497 120.0 658.579773 167.0 676.58783 275.0 770.601013 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339711 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 76.0308 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RZM_BESC-833-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run628:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339711 SCANS=18172 50.945801 18.0 55.3442 17.0 58.005001 20.0 59.0131 113.0 63.293301 20.0 68.111298 18.0 71.013397 120.0 72.717499 19.0 72.993103 22.0 79.945801 28.0 85.029198 35.0 89.0242 55.0 93.034401 641.0 96.220398 25.0 101.0243 71.0 113.024101 40.0 113.031502 24.0 119.035301 27.0 121.0299 38.0 123.045097 23.0 125.478996 20.0 134.037704 33.0 135.045105 194.0 163.039902 999.0 176.281601 22.0 194.744904 23.0 322.878601 22.0 343.103699 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339712 PEPMASS=827.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 486.1612 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339712 SCANS=18173 53.561298 175.0 56.268902 147.0 59.012402 421.0 60.120899 142.0 60.474098 152.0 71.012497 369.0 73.027901 176.0 74.201797 191.0 83.102501 168.0 89.022903 801.0 96.958603 456.0 96.968102 292.0 101.023003 999.0 109.087502 210.0 113.023003 247.0 136.605194 201.0 143.033798 243.0 161.045197 930.0 179.055496 830.0 221.066605 668.0 275.06311 213.0 323.100311 259.0 341.109497 240.0 383.121094 544.0 423.722595 237.0 545.176514 301.0 647.302795 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339713 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 132.0443 Da; putative annotation: 4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinylcyanamide; putative formula: C6H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D002d-14:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339713 SCANS=18174 65.012802 134.0 66.008301 241.0 86.918404 145.0 92.024002 199.0 98.026703 164.0 106.039597 999.0 107.035301 329.0 124.6577 132.0 131.035294 243.0 132.055496 159.0 142.4151 171.0 145.414703 136.0 157.051102 210.0 165.634705 138.0 171.066895 201.0 172.062393 255.0 196.062195 210.0 222.077393 208.0 240.989105 189.0 303.110504 333.0 314.802795 154.0 357.134399 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339714 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.0624 Da; putative annotation: trans-1,4-Cyclohexanedicarboxylic acid; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339714 SCANS=18175 57.034199 11.0 59.013599 91.0 71.013702 63.0 72.992798 21.0 73.0289 15.0 75.008598 51.0 79.957199 20.0 81.6007 10.0 85.0243 14.0 85.029404 255.0 87.0084 46.0 88.513298 10.0 89.024002 29.0 95.013802 83.0 99.008598 92.0 103.003403 49.0 109.065804 276.0 113.016296 16.0 113.024399 648.0 113.0326 11.0 114.027397 36.0 115.003502 20.0 117.018997 51.0 129.018906 29.0 135.045105 53.0 151.039703 11.0 152.071198 49.0 153.055695 999.0 153.064606 10.0 153.073395 63.0 157.013504 19.0 166.606003 11.0 175.024902 117.0 176.028595 12.0 177.056198 13.0 179.072403 11.0 249.040207 57.0 249.076202 196.0 259.746002 11.0 285.170288 12.0 300.129486 11.0 311.152313 16.0 326.141113 11.0 328.997894 21.0 329.033386 357.0 329.077606 30.0 329.087097 24.0 329.160706 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339715 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 174.0526 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339715 SCANS=18176 50.638401 81.0 54.090599 107.0 58.394699 105.0 58.9953 99.0 59.0131 278.0 59.731098 102.0 71.013298 580.0 71.556396 121.0 73.029099 135.0 85.029198 117.0 89.024399 210.0 101.024597 193.0 103.039497 132.0 124.880203 111.0 131.035004 437.0 138.382294 116.0 142.066406 126.0 146.328506 113.0 161.045502 297.0 192.840195 129.0 243.426895 141.0 259.882385 131.0 293.088104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339716 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 84.0207 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339716 SCANS=18177 50.557201 21.0 52.9202 25.0 53.625099 21.0 54.137402 24.0 58.0047 20.0 59.0098 34.0 59.012501 451.0 60.535198 24.0 71.012497 479.0 72.9916 39.0 73.028198 110.0 78.957703 31.0 83.011902 27.0 83.528 21.0 85.028 142.0 87.007401 108.0 89.023003 417.0 91.797997 65.0 91.802803 22.0 92.8993 27.0 96.858704 20.0 99.350403 21.0 101.023102 999.0 101.029999 44.0 113.022903 100.0 119.033699 39.0 136.889404 22.0 218.081696 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339717 PEPMASS=340.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 161.8155 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_35_Col_Amb_3h_5ul_ddms2:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339717 SCANS=18178 53.1605 41.0 55.8433 42.0 57.354 41.0 57.555099 41.0 59.012699 600.0 60.991901 156.0 61.0457 47.0 64.199402 44.0 66.352303 41.0 71.012703 344.0 74.429604 42.0 81.706001 43.0 84.294998 42.0 85.028297 77.0 87.0075 143.0 88.986801 999.0 89.023201 400.0 94.248802 48.0 97.028198 42.0 98.624603 42.0 101.023102 278.0 101.786201 40.0 113.0233 86.0 118.965103 100.0 119.033699 133.0 121.6605 45.0 122.876297 46.0 124.628899 46.0 128.958405 186.0 131.0448 44.0 131.081299 65.0 131.326599 43.0 132.029099 142.0 157.908997 42.0 161.044296 209.0 167.042297 62.0 167.116592 45.0 172.939301 387.0 173.088806 46.0 173.102707 75.0 179.055206 199.0 187.7827 40.0 188.295807 46.0 201.324402 43.0 210.9039 42.0 218.265198 75.0 296.213806 50.0 307.612915 41.0 325.463013 44.0 341.106995 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339718 PEPMASS=428.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 253.0403 Da; putative annotation: N/A; putative formula: C13H8N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339718 SCANS=18179 58.649601 125.0 59.0135 127.0 66.828796 114.0 71.013802 188.0 72.993103 313.0 85.029404 452.0 89.024002 155.0 93.354897 163.0 94.481598 153.0 103.003899 182.0 104.120697 137.0 113.0243 990.0 114.027802 385.0 131.034897 255.0 174.941299 152.0 175.024902 217.0 193.034698 999.0 194.0392 609.0 203.432297 147.0 223.897705 154.0 242.492401 152.0 271.246887 152.0 428.183807 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339719 PEPMASS=370.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 177.123 Da; putative annotation: N/A; putative formula: C5H15N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339719 SCANS=18180 55.235802 53.0 56.787701 56.0 59.0135 202.0 64.794296 66.0 69.506104 62.0 71.013603 127.0 72.992897 161.0 83.4823 73.0 85.029404 420.0 86.0327 120.0 89.024498 117.0 95.013802 127.0 98.955902 130.0 99.008698 174.0 100.012199 77.0 103.003601 184.0 113.024399 929.0 114.027802 337.0 117.0196 85.0 131.0354 71.0 144.1548 68.0 149.133606 235.0 150.136597 485.0 162.023193 118.0 167.413101 64.0 175.024094 160.0 176.0289 123.0 177.942902 72.0 193.034805 487.0 193.123703 139.0 194.038895 339.0 194.127197 300.0 243.150208 65.0 260.184387 70.0 266.091797 69.0 370.1604 999.0 370.233612 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339720 PEPMASS=883.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 734.4098 Da; putative annotation: N/A; putative formula: C50H50N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339720 SCANS=18181 66.053398 14.0 71.012497 227.0 73.028099 16.0 85.028099 57.0 87.007401 38.0 87.0438 172.0 89.023003 152.0 96.998802 27.0 99.007401 25.0 101.023003 44.0 113.023201 361.0 121.277702 15.0 126.293297 15.0 129.054199 17.0 131.033798 386.0 137.023193 30.0 137.108902 14.0 149.044403 131.0 166.680298 13.0 169.278198 13.0 171.2034 14.0 191.055496 999.0 245.066696 29.0 261.0979 27.0 263.077393 530.0 279.109985 26.0 333.115601 19.0 351.128204 26.0 371.734009 17.0 478.861298 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339721 PEPMASS=969.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 820.2563 Da; putative annotation: N/A; putative formula: C59H38N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339721 SCANS=18182 71.012901 538.0 73.028397 251.0 75.965202 161.0 76.619102 151.0 85.028603 224.0 89.023499 695.0 101.023399 435.0 113.023598 999.0 114.359596 177.0 117.691902 161.0 128.034195 481.0 131.033997 607.0 131.070694 263.0 149.044098 307.0 149.991104 198.0 171.8172 169.0 207.703705 184.0 221.671097 237.0 249.889603 162.0 272.688995 165.0 300.277313 182.0 312.901794 160.0 324.0625 188.0 338.163513 180.0 527.158813 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339722 PEPMASS=429.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 88.0155 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339722 SCANS=18183 59.012798 602.0 66.845596 185.0 71.012703 227.0 74.358299 187.0 75.008003 232.0 87.007896 326.0 89.0233 917.0 100.146103 212.0 101.023399 475.0 101.709396 191.0 113.023499 482.0 116.070702 523.0 117.426498 216.0 119.033897 211.0 122.585403 191.0 124.990898 211.0 128.033905 486.0 132.0383 202.0 147.865494 203.0 161.044601 226.0 179.055603 281.0 221.066498 240.0 221.167801 468.0 251.077606 420.0 267.084991 594.0 279.083099 630.0 306.199585 246.0 323.099304 415.0 339.103088 867.0 429.126495 999.0 429.183685 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339723 PEPMASS=266.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339723 SCANS=18184 59.012798 628.0 61.987301 302.0 71.012703 917.0 87.007698 384.0 89.023399 527.0 101.023697 416.0 104.034203 320.0 111.007401 346.0 112.011101 588.0 119.033798 279.0 130.050201 999.0 145.3564 200.0 178.086395 592.0 222.033493 269.0 222.077301 407.0 236.255905 280.0 266.098114 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339724 PEPMASS=375.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 226.0634 Da; putative annotation: N/A; putative formula: C6H16N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:8639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339724 SCANS=18185 51.620602 39.0 59.012798 719.0 61.9874 62.0 71.012802 429.0 85.028397 64.0 89.023499 999.0 89.2967 50.0 101.023102 77.0 113.0233 64.0 125.070396 48.0 130.085999 58.0 131.033798 94.0 138.501099 46.0 164.070694 166.0 197.059998 107.0 221.834305 67.0 225.054901 317.0 227.139694 104.0 233.166199 70.0 306.19101 54.0 346.036987 51.0 375.194397 146.0 375.277191 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339725 PEPMASS=297.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 116.798 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC63:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339725 SCANS=18186 50.190201 18.0 58.534901 15.0 59.012199 183.0 68.994003 49.0 69.502197 19.0 71.012299 223.0 73.027802 190.0 74.930397 19.0 85.028 152.0 89.023003 25.0 91.903 26.0 91.908096 25.0 97.028 98.0 98.263496 18.0 99.924698 36.0 101.023003 427.0 106.884102 20.0 112.984001 359.0 113.022903 37.0 115.0383 23.0 115.919197 46.0 116.997002 21.0 118.990997 27.0 131.033096 81.0 146.313995 22.0 163.059906 572.0 164.063095 30.0 219.844894 355.0 228.901596 24.0 246.869293 141.0 259.310211 19.0 259.897614 21.0 260.884491 169.0 261.892487 999.0 262.89209 75.0 297.132202 255.0 297.243591 95.0 297.839111 23.0 297.86969 185.0 298.137085 36.0 298.247711 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339726 PEPMASS=681.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 178.0537 Da; putative annotation: N/A; putative formula: C12H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:5252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339726 SCANS=18187 71.013397 94.0 73.025398 80.0 83.0131 80.0 87.009003 80.0 89.0289 94.0 97.028603 188.0 101.021103 94.0 105.013496 80.0 111.008598 80.0 113.025497 375.0 131.037598 80.0 141.014694 80.0 143.031204 94.0 158.542206 80.0 159.029205 469.0 161.045303 999.0 177.034302 188.0 178.037994 80.0 179.053894 282.0 184.923401 80.0 195.047699 282.0 237.064606 80.0 255.0952 80.0 261.066803 94.0 263.080292 80.0 275.043793 80.0 279.071991 188.0 303.067596 80.0 312.776398 80.0 321.075012 94.0 339.079102 94.0 341.124115 94.0 343.104797 80.0 347.086212 80.0 351.014099 80.0 379.082092 80.0 428.993988 80.0 438.997986 80.0 453.0513 80.0 462.900909 80.0 612.932495 80.0 680.969421 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339727 PEPMASS=529.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 380.1839 Da; putative annotation: N/A; putative formula: C23H29N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339727 SCANS=18188 53.869801 159.0 59.013199 409.0 59.435101 158.0 68.843597 154.0 69.638199 186.0 71.013298 954.0 73.028801 223.0 83.013397 267.0 83.0905 191.0 83.8666 188.0 83.929199 188.0 85.029198 210.0 85.519203 155.0 89.0242 553.0 91.857903 157.0 91.9132 395.0 98.906998 171.0 101.024399 673.0 102.7062 159.0 112.985603 506.0 113.024399 490.0 131.035202 487.0 139.403198 176.0 159.030106 192.0 161.045303 999.0 174.9561 568.0 180.071106 189.0 190.928894 255.0 191.955597 224.0 227.676407 187.0 242.943405 203.0 255.739899 194.0 281.725098 199.0 389.503815 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339728 PEPMASS=301.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339728 SCANS=18189 50.0989 23.0 56.394798 20.0 57.422298 19.0 59.013199 35.0 61.797901 25.0 84.766098 23.0 114.936501 41.0 117.035004 31.0 135.549301 27.0 144.021698 102.0 144.445999 30.0 145.029999 83.0 159.045105 141.0 167.035095 40.0 170.037506 130.0 174.032303 206.0 185.060806 61.0 186.926804 34.0 202.0271 259.0 203.071198 267.0 217.050507 964.0 232.037506 36.0 240.647995 26.0 247.060806 148.0 265.071686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339729 PEPMASS=985.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 824.3531 Da; putative annotation: N/A; putative formula: C57H49N2O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339729 SCANS=18190 55.0177 192.0 57.033298 54.0 58.0047 128.0 59.012501 299.0 68.996902 87.0 69.033302 98.0 69.328499 54.0 69.331902 54.0 71.012497 999.0 72.991798 83.0 73.028198 452.0 79.017502 203.0 81.033302 91.0 83.012497 494.0 85.028099 408.0 87.007599 64.0 95.012604 240.0 97.028198 463.0 99.0075 886.0 101.023102 757.0 109.028603 109.0 113.023201 562.0 114.030998 87.0 115.039001 288.0 116.927498 118.0 121.028603 64.0 124.015297 168.0 125.0233 340.0 127.039299 84.0 139.0392 177.0 142.025803 82.0 143.034103 136.0 157.049896 121.0 161.044693 894.0 175.060501 475.0 235.082108 54.0 249.098007 154.0 291.1073 76.0 305.124298 133.0 671.273987 52.0 749.302429 112.0 763.325012 211.0 777.338379 78.0 805.338501 199.0 819.352173 59.0 847.346191 189.0 861.361084 222.0 879.363281 142.0 907.359985 80.0 939.382629 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339730 PEPMASS=349.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 158.0188 Da; putative annotation: N/A; putative formula: C2H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:4509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339730 SCANS=18191 51.662899 19.0 54.0625 18.0 60.980099 20.0 61.988098 19.0 75.008301 42.0 80.016098 23.0 85.029198 34.0 117.018898 68.0 121.310997 24.0 135.029907 519.0 135.341599 22.0 155.167099 22.0 173.045593 42.0 191.056 889.0 193.653107 26.0 201.873703 28.0 275.038696 32.0 319.825897 29.0 331.064209 45.0 336.554993 22.0 349.075104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339731 PEPMASS=293.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 82.0661 Da; putative annotation: N/A; putative formula: C3H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_2-neg_2ndbatch:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339731 SCANS=18192 96.957802 172.0 130.992294 17.0 136.0979 12.0 162.925507 55.0 189.020493 53.0 192.119797 20.0 193.067993 990.0 193.694794 33.0 194.947098 20.0 221.051102 71.0 230.118805 17.0 230.953201 14.0 233.023804 50.0 235.276505 13.0 236.140701 123.0 247.063095 15.0 248.1521 31.0 249.150894 999.0 250.0495 41.0 260.784088 32.0 264.138794 14.0 265.157288 60.0 273.205688 13.0 274.418213 48.0 275.107391 62.0 276.156586 16.0 277.082001 31.0 291.497101 15.0 292.456696 125.0 293.10791 965.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339732 PEPMASS=535.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 344.0891 Da; putative annotation: N/A; putative formula: C12H17N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339732 SCANS=18193 57.0368 97.0 85.029297 958.0 108.0214 100.0 117.037498 104.0 123.0448 53.0 129.0177 420.0 134.038406 223.0 147.028793 467.0 161.046204 122.0 167.034607 436.0 167.079803 208.0 173.013 338.0 175.039703 170.0 179.043106 129.0 191.018494 999.0 193.047607 379.0 211.072403 443.0 225.103897 145.0 235.062607 591.0 297.063812 415.0 323.070587 115.0 341.052002 326.0 359.055603 487.0 367.075287 185.0 385.078888 567.0 535.120605 372.0 535.187073 446.0 535.221619 595.0 535.250916 372.0 535.267822 74.0 535.318176 520.0 535.36731 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339733 PEPMASS=302.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 43.1136 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m34:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339733 SCANS=18194 59.0089 61.0 71.0084 60.0 73.035698 164.0 74.019798 75.0 78.954803 999.0 79.953201 371.0 80.961502 348.0 83.0214 62.0 84.005997 65.0 87.053703 97.0 87.9226 76.0 88.037598 360.0 96.007896 64.0 96.959602 151.0 96.968697 708.0 98.023697 97.0 101.070702 52.0 103.919098 100.0 110.023102 52.0 112.984802 88.0 116.0709 110.0 122.023903 180.0 124.006401 328.0 125.034698 93.0 128.0168 61.0 128.0345 67.0 129.102905 87.0 130.086395 618.0 135.030899 51.0 138.0923 73.0 141.101898 51.0 143.117798 107.0 144.958801 69.0 160.040405 53.0 168.042404 232.0 169.097198 78.0 187.108398 70.0 200.141998 52.0 222.0224 231.0 224.038193 277.0 226.120193 167.0 242.079605 612.0 258.144989 345.0 259.018311 272.0 267.098206 528.0 272.125397 60.0 275.012909 51.0 284.124786 416.0 285.128998 56.0 301.151794 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339734 PEPMASS=684.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 342.1102 Da; putative annotation: N/A; putative formula: C19H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339734 SCANS=18195 114.058098 42.0 128.035599 45.0 211.000397 60.0 227.104294 411.0 323.033508 65.0 324.03299 30.0 341.04599 18.0 342.045593 24.0 342.10791 18.0 342.131012 129.0 342.168213 999.0 399.176086 13.0 513.219177 37.0 551.201782 58.0 551.274292 31.0 569.278687 39.0 640.290771 17.0 649.272888 134.0 654.385681 25.0 666.293884 347.0 684.163513 56.0 684.209717 86.0 684.297485 680.0 684.330322 21.0 684.350403 17.0 684.39032 107.0 684.414185 47.0 684.432007 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339735 PEPMASS=516.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 190.921 Da; putative annotation: N/A; putative formula: H3NO5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:ResuspMix1_neg_1:scan:4906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339735 SCANS=18196 50.9599 16.0 66.034798 21.0 79.956497 28.0 96.959099 40.0 103.919296 59.0 109.2817 16.0 113.755402 17.0 183.0121 80.0 200.625793 20.0 211.040695 17.0 225.032806 22.0 311.168396 24.0 323.170197 33.0 324.17749 19.0 325.185303 999.0 326.186707 105.0 335.16861 41.0 337.186188 25.0 353.212402 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339736 PEPMASS=392.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 86.0317 Da; putative annotation: N/A; putative formula: C3H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339736 SCANS=18197 74.0252 34.0 128.039703 223.0 143.043793 518.0 167.080597 51.0 179.043701 53.0 254.074005 314.0 272.085785 195.0 306.078705 999.0 392.115204 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339737 PEPMASS=1119.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 940.4621 Da; putative annotation: N/A; putative formula: C53H52N18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339737 SCANS=18198 58.4571 131.0 59.012402 932.0 69.176804 154.0 71.012497 976.0 73.0243 160.0 73.028 999.0 85.028 484.0 89.023102 346.0 101.022903 977.0 113.0233 597.0 115.0392 151.0 126.031197 221.0 141.490997 152.0 161.044296 315.0 180.576706 147.0 301.519806 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339738 PEPMASS=275.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF45_NEG:scan:4160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339738 SCANS=18199 58.029701 67.0 66.046997 70.0 69.322701 60.0 70.229401 66.0 71.013298 137.0 72.992699 316.0 73.028801 150.0 75.355301 68.0 85.028999 451.0 90.180496 66.0 95.012901 116.0 98.487701 61.0 99.036499 62.0 101.023697 106.0 101.103104 74.0 103.003403 90.0 105.682899 68.0 113.024002 586.0 131.034103 129.0 173.470398 298.0 181.212906 66.0 184.551697 78.0 193.034698 999.0 263.6698 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339739 PEPMASS=770.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 592.1787 Da; putative annotation: N/A; putative formula: C26H28N10O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G12_RG12_01_8300:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339739 SCANS=18200 80.101997 19.0 89.0224 33.0 106.066498 26.0 116.047699 160.0 130.944504 16.0 132.046097 19.0 134.059998 49.0 136.036102 154.0 148.038803 14.0 149.048706 23.0 158.879395 19.0 159.031204 26.0 160.040497 91.0 161.047302 18.0 172.040207 78.0 178.049606 999.0 190.049301 113.0 191.054596 67.0 208.055801 36.0 209.062393 13.0 216.966202 22.0 252.876801 21.0 279.072998 31.0 310.076996 23.0 310.109589 13.0 311.093811 14.0 342.909302 17.0 401.843903 19.0 412.127014 77.0 430.134613 320.0 431.135986 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339740 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339740 SCANS=18201 59.013901 999.0 68.995697 180.0 69.003098 165.0 71.013802 472.0 72.368301 151.0 77.642502 167.0 78.958801 348.0 85.029503 286.0 89.024399 242.0 91.461197 230.0 101.024498 471.0 108.693604 164.0 116.906898 217.0 121.103104 171.0 183.102493 902.0 197.117798 362.0 207.102798 432.0 208.862503 202.0 256.541901 240.0 335.935211 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339741 PEPMASS=226.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 57.0294 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:5789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339741 SCANS=18202 123.049202 328.0 124.051102 700.0 150.0242 272.0 151.035904 999.0 152.040405 957.0 226.079498 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339742 PEPMASS=682.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 341.4811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339742 SCANS=18203 59.012501 458.0 59.014 17.0 60.0158 18.0 61.987 34.0 65.986397 98.0 71.012497 13.0 73.028297 10.0 83.048798 11.0 89.022903 138.0 92.926804 54.0 94.923798 55.0 101.023102 18.0 113.023499 13.0 115.038902 89.0 116.042503 34.0 116.971199 80.0 117.018501 51.0 117.054497 34.0 119.033699 50.0 131.033707 10.0 143.034195 12.0 152.995407 37.0 155.070602 35.0 161.045105 33.0 179.056 163.0 255.2341 43.0 279.232513 46.0 280.23761 22.0 281.248413 141.0 282.252899 88.0 283.265503 53.0 297.154907 12.0 303.232513 17.0 304.236694 14.0 339.204407 12.0 340.205109 42.0 341.108704 999.0 437.266602 15.0 563.339722 18.0 593.120178 39.0 622.61322 22.0 632.48407 58.0 656.279419 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339743 PEPMASS=882.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 623.5039 Da; putative annotation: N/A; putative formula: C40H61N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_20_HILICneg:scan:7964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339743 SCANS=18204 78.959099 537.0 96.969704 196.0 98.174301 140.0 152.996201 324.0 223.001999 105.0 241.012299 639.0 259.021515 63.0 259.24411 50.0 281.248596 999.0 282.252594 61.0 297.043304 41.0 303.233093 478.0 331.265594 52.0 417.241486 102.0 579.294128 113.0 796.500183 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339744 PEPMASS=989.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 648.2104 Da; putative annotation: N/A; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_4_HILICneg:scan:14540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339744 SCANS=18205 71.014099 332.0 89.0243 419.0 101.024696 562.0 124.0271 208.0 143.035507 210.0 161.047195 485.0 179.056595 434.0 221.067001 550.0 341.10791 557.0 383.11969 999.0 485.153412 640.0 503.15741 295.0 545.171875 613.0 707.225403 670.0 869.27887 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339745 PEPMASS=323.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 114.0301 Da; putative annotation: N/A; putative formula: CH2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:5768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339745 SCANS=18206 44.998798 200.0 58.003601 171.0 59.008701 999.0 69.033798 171.0 71.009499 599.0 71.960098 171.0 85.023804 200.0 86.998398 171.0 89.024902 599.0 89.202698 171.0 89.385902 171.0 91.5783 171.0 99.040802 171.0 101.027 200.0 110.069199 171.0 112.675102 171.0 113.0215 400.0 115.832703 171.0 116.032501 171.0 117.020103 171.0 119.032402 400.0 123.055603 171.0 125.045097 171.0 130.022095 171.0 138.045898 171.0 143.069305 171.0 145.009003 171.0 149.049393 171.0 158.816299 171.0 159.003998 171.0 175.996201 171.0 178.971298 171.0 185.036407 171.0 187.037598 171.0 201.062607 171.0 203.046295 171.0 220.037399 171.0 231.020096 171.0 247.022598 171.0 260.063599 171.0 261.141296 171.0 280.021088 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339746 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 474.1166 Da; putative annotation: N/A; putative formula: C18H19N8O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339746 SCANS=18207 54.755501 168.0 59.378201 180.0 60.6516 167.0 65.113899 215.0 66.959198 176.0 71.012604 290.0 73.028397 360.0 79.935402 200.0 85.028503 266.0 89.0233 499.0 90.410202 196.0 101.023499 463.0 113.023102 999.0 131.033997 914.0 149.044693 496.0 221.451996 248.0 230.649002 220.0 234.527695 204.0 263.076294 258.0 377.106506 244.0 395.117889 285.0 437.1315 223.0 457.325592 200.0 594.738892 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339747 PEPMASS=1125.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 946.5144 Da; putative annotation: N/A; putative formula: C61H66N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339747 SCANS=18208 83.012901 35.0 84.327499 13.0 85.028397 145.0 87.007896 26.0 89.023399 493.0 95.012802 94.0 97.028702 51.0 99.008003 19.0 101.023399 364.0 101.945099 43.0 113.023399 497.0 115.039001 14.0 117.695602 12.0 119.034103 89.0 125.023399 44.0 131.033798 75.0 142.026306 51.0 143.034103 130.0 149.044907 46.0 155.033798 16.0 161.0448 263.0 161.058395 23.0 179.055801 65.0 187.849106 13.0 196.419006 14.0 196.440308 13.0 219.418198 78.0 221.315002 14.0 244.394394 15.0 303.146606 17.0 461.365814 27.0 476.879211 13.0 557.386719 68.0 623.410583 18.0 650.874084 13.0 737.448486 15.0 755.459778 150.0 767.462524 52.0 785.215027 14.0 785.470276 37.0 917.512573 999.0 927.431519 18.0 1079.563599 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339748 PEPMASS=515.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORADRENALINE (delta mass: 347.1875 Da; putative annotation: N/A; putative formula: C17H26N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool9_20230523074105:scan:6048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339748 SCANS=18209 65.791397 42.0 98.148903 42.0 103.521202 40.0 126.055099 149.0 126.860497 39.0 150.054993 210.0 163.219604 42.0 224.988602 90.0 285.112 41.0 382.482391 41.0 448.249695 139.0 456.254303 41.0 470.231812 999.0 471.234314 152.0 515.251221 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339749 PEPMASS=180.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 28.0074 Da; putative annotation: N/A; putative formula: N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339749 SCANS=18210 54.4995 32.0 68.9953 61.0 81.317299 40.0 103.920303 35.0 137.055496 39.0 151.076202 64.0 152.079498 999.0 165.055695 284.0 169.046204 45.0 180.076706 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339750 PEPMASS=251.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 58.0141 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:rice_01mgmL_neg_2:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339750 SCANS=18211 57.366901 20.0 60.5672 18.0 66.808197 25.0 69.282501 21.0 92.570602 21.0 93.205002 19.0 100.761497 28.0 105.069603 34.0 117.311699 20.0 128.464294 21.0 130.049896 21.0 134.036301 26.0 146.957001 19.0 149.060104 331.0 167.070801 319.0 177.090897 38.0 193.050095 999.0 207.102097 25.0 218.579102 93.0 218.604996 49.0 251.091995 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339751 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 11.9994 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339751 SCANS=18212 56.995098 52.0 56.995499 47.0 59.012901 59.0 59.013302 101.0 59.013699 71.0 71.012299 59.0 71.012802 104.0 71.013397 136.0 71.014 106.0 71.014503 61.0 71.048599 65.0 71.049202 115.0 71.049797 157.0 71.050301 129.0 71.050903 76.0 73.028099 88.0 73.028702 150.0 73.029198 182.0 73.0298 133.0 73.030403 73.0 83.013397 46.0 83.014099 50.0 83.049301 48.0 83.050003 63.0 83.050697 58.0 85.027702 52.0 85.028397 105.0 85.029198 157.0 85.0299 142.0 85.030602 85.0 87.008301 48.0 87.009102 45.0 87.044502 58.0 87.045303 61.0 115.0355 45.0 115.036697 180.0 115.037903 486.0 115.039101 817.0 115.040199 999.0 115.041397 737.0 115.042603 415.0 115.043701 125.0 145.038803 45.0 145.040405 56.0 145.042099 45.0 145.047104 70.0 145.048706 131.0 145.0504 184.0 145.052002 153.0 145.053696 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339752 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 40.0311 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339752 SCANS=18213 79.054398 12.0 83.012901 64.0 105.0336 288.0 118.992104 50.0 119.049896 11.0 121.065002 16.0 123.044296 520.0 133.029007 16.0 135.044296 36.0 147.044205 20.0 149.023697 999.0 161.059998 11.0 162.982407 67.0 163.022003 24.0 163.039505 35.0 163.075699 139.0 165.055099 116.0 167.034393 213.0 189.055099 13.0 192.005905 20.0 192.042297 13.0 206.970795 19.0 207.007996 32.0 207.032303 64.0 207.065903 299.0 207.102097 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339753 PEPMASS=647.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 454.2429 Da; putative annotation: N/A; putative formula: C21H34N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339753 SCANS=18214 55.018101 17.0 57.0336 80.0 59.013 205.0 61.028599 37.0 71.0131 272.0 72.992401 231.0 73.028702 14.0 75.008102 521.0 79.956703 310.0 80.9645 19.0 83.013298 17.0 85.028999 395.0 86.032303 18.0 87.0084 83.0 89.0242 15.0 92.080002 21.0 92.085899 38.0 95.013397 59.0 96.9599 95.0 99.008499 89.0 101.024101 162.0 105.055603 52.0 108.044998 16.0 111.008797 16.0 113.024399 248.0 115.0037 49.0 150.056107 380.0 151.059799 16.0 153.019302 83.0 162.056305 68.0 163.076706 40.0 168.042404 80.0 175.024902 21.0 195.065903 37.0 207.065796 76.0 208.070694 14.0 212.001907 37.0 226.016998 15.0 230.012802 272.0 242.012604 47.0 247.999695 14.0 263.022705 147.0 275.060211 47.0 287.022705 76.0 427.218597 15.0 471.244995 221.0 472.247192 44.0 513.254883 41.0 585.271118 15.0 647.277771 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339754 PEPMASS=216.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 36.9878 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person08_plasma_elder_NEG:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339754 SCANS=18215 89.023399 63.0 89.024002 156.0 89.024597 238.0 89.025299 250.0 89.025902 184.0 89.026604 88.0 101.024498 57.0 101.025299 60.0 101.0261 40.0 109.909698 40.0 109.910599 66.0 109.911499 70.0 109.912399 50.0 113.023903 75.0 113.024803 95.0 113.025703 84.0 113.026604 47.0 119.033997 53.0 119.035004 80.0 119.036003 81.0 119.037003 57.0 131.034607 39.0 131.035706 42.0 143.032394 57.0 143.033707 129.0 143.035004 180.0 143.036194 174.0 143.037506 113.0 143.038803 42.0 161.042801 80.0 161.044296 143.0 161.045898 174.0 161.047394 149.0 161.048996 87.0 173.127502 75.0 173.129196 105.0 173.130997 99.0 173.132706 62.0 179.050903 146.0 179.052704 469.0 179.054504 835.0 179.056305 999.0 179.058105 836.0 179.059906 470.0 179.061798 147.0 180.058502 40.0 180.060303 41.0 197.295898 56.0 197.298004 67.0 197.300095 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339755 PEPMASS=529.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETAMIDE (delta mass: 356.2317 Da; putative annotation: N/A; putative formula: C20H39O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:25:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339755 SCANS=18216 130.086594 504.0 173.071701 999.0 185.166306 64.0 211.144608 90.0 229.156006 92.0 342.239014 118.0 378.855988 62.0 483.903595 59.0 499.292511 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339756 PEPMASS=1039.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 857.7625 Da; putative annotation: N/A; putative formula: C58H99NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_33:scan:14612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339756 SCANS=18217 164.065399 999.0 253.747604 99.0 280.377197 99.0 283.266113 633.0 434.849213 99.0 503.464203 514.0 960.028015 99.0 979.798096 326.0 979.832886 198.0 980.803101 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339757 PEPMASS=337.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 160.074 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339757 SCANS=18218 59.012798 656.0 71.013 442.0 71.248001 122.0 72.992203 237.0 73.028603 423.0 75.007797 702.0 76.591599 106.0 81.033699 146.0 83.0131 266.0 85.028702 575.0 87.007797 354.0 95.012901 133.0 97.028503 186.0 99.007698 240.0 99.044701 188.0 100.987099 236.0 101.023804 285.0 109.028801 311.0 111.0448 197.0 113.023598 361.0 115.039101 114.0 122.060898 126.0 125.022903 186.0 127.038902 164.0 129.018494 138.0 129.055298 125.0 130.625107 107.0 131.034393 144.0 138.055496 198.0 145.049896 133.0 177.076004 349.0 184.512894 123.0 187.8694 128.0 205.098602 139.0 219.923706 401.0 219.950806 341.0 249.090698 123.0 275.102295 148.0 293.114014 323.0 302.866211 111.0 303.136993 154.0 305.237488 131.0 337.103302 999.0 337.154205 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339758 PEPMASS=250.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 86.037 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060121:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339758 SCANS=18219 58.420101 11.0 58.4282 12.0 58.432098 14.0 58.4352 14.0 58.437099 13.0 58.443401 11.0 58.445499 13.0 58.447601 12.0 58.450298 13.0 58.453201 11.0 127.051498 13.0 131.453003 14.0 131.459198 15.0 131.471298 29.0 131.477905 19.0 131.487396 30.0 131.496902 14.0 131.509705 30.0 131.518707 16.0 131.527695 10.0 147.045197 27.0 164.071503 335.0 206.082001 999.0 207.085403 38.0 232.098007 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339759 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 178.0636 Da; putative annotation: N/A; putative formula: C3H10N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_51NEG:scan:4395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339759 SCANS=18220 53.618698 52.0 54.025398 48.0 56.196301 52.0 68.640099 48.0 71.014099 125.0 72.993301 133.0 73.0298 59.0 79.784798 50.0 84.566597 48.0 85.030197 278.0 89.025101 57.0 90.259598 40.0 95.014297 120.0 101.024597 60.0 102.927002 53.0 103.004204 99.0 106.604301 41.0 109.947098 42.0 113.021004 51.0 113.0252 744.0 114.305099 50.0 131.035797 58.0 151.077896 511.0 169.066895 44.0 173.473801 118.0 175.025894 159.0 193.037003 999.0 199.360504 54.0 222.828094 52.0 240.639297 43.0 283.448212 55.0 330.099487 49.0 348.623413 43.0 351.812897 43.0 371.100403 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339760 PEPMASS=881.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 732.2357 Da; putative annotation: N/A; putative formula: C31H48N4O8S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339760 SCANS=18221 71.012802 440.0 79.662598 253.0 85.028198 278.0 86.608902 302.0 89.023499 556.0 101.023399 485.0 113.023399 999.0 128.035095 325.0 131.0345 705.0 194.6875 265.0 217.952194 304.0 222.240997 363.0 244.515396 279.0 245.067902 362.0 395.117004 383.0 396.989105 279.0 527.163818 420.0 599.690796 280.0 680.001282 298.0 698.978821 274.0 768.814026 305.0 881.278015 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339761 PEPMASS=355.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 174.0538 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339761 SCANS=18222 59.013802 213.0 61.944901 71.0 64.018997 207.0 71.014 229.0 73.0298 126.0 77.398804 72.0 78.958801 113.0 80.965401 117.0 85.029503 222.0 89.024696 96.0 91.884003 72.0 96.960297 231.0 101.024696 155.0 110.9487 69.0 113.024597 155.0 116.928596 154.0 127.0401 95.0 130.687302 86.0 131.035202 80.0 137.974594 75.0 153.832993 81.0 163.061905 363.0 163.074493 78.0 177.076797 230.0 179.107101 100.0 197.037399 68.0 208.884796 118.0 211.303604 76.0 218.884201 63.0 309.119598 999.0 311.07959 131.0 311.114807 136.0 355.064911 348.0 355.108795 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339762 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 150.0324 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339762 SCANS=18223 59.013401 39.0 67.018501 21.0 71.013199 143.0 73.029404 40.0 81.034599 33.0 83.013702 29.0 85.028999 69.0 89.0243 19.0 95.013702 57.0 96.993301 17.0 99.008499 16.0 101.024597 110.0 107.013802 16.0 108.021698 106.0 109.029701 115.0 111.008598 59.0 113.024696 81.0 121.029503 15.0 123.008598 999.0 123.046097 213.0 124.016197 532.0 125.024498 56.0 137.023697 21.0 138.031906 591.0 139.040298 517.0 149.024399 15.0 151.004303 83.0 151.041107 22.0 152.012497 230.0 153.020096 334.0 161.0466 18.0 163.040298 14.0 166.026703 62.0 167.035904 721.0 181.051697 35.0 193.0504 16.0 195.029602 23.0 209.047501 14.0 251.055496 14.0 281.067108 26.0 296.053894 57.0 297.061798 179.0 311.079102 644.0 451.121185 670.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339763 PEPMASS=206.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.0567 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:11:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339763 SCANS=18224 71.014 109.0 72.993301 11.0 73.029701 259.0 81.035103 14.0 83.014297 45.0 85.029999 118.0 87.009399 16.0 89.025101 51.0 97.030098 46.0 101.025299 381.0 113.025597 26.0 114.056999 643.0 122.895203 34.0 125.873596 81.0 131.035202 173.0 133.051102 39.0 157.862106 423.0 160.841095 166.0 161.044495 999.0 161.848907 108.0 164.070999 15.0 205.839798 13.0 206.081406 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339764 PEPMASS=521.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A4_433:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339764 SCANS=18225 52.572201 156.0 59.013 907.0 67.452599 177.0 71.013199 451.0 73.028702 222.0 89.024002 685.0 101.024399 632.0 128.343506 188.0 161.046005 522.0 179.055893 392.0 180.014801 193.0 254.662704 235.0 307.039886 206.0 341.110107 999.0 341.144714 246.0 344.743591 223.0 436.75531 207.0 482.633209 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339765 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 262.1055 Da; putative annotation: N/A; putative formula: C11H18O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H6:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339765 SCANS=18226 57.0341 36.0 59.013 132.0 63.166302 28.0 67.013901 23.0 68.132202 27.0 71.013496 99.0 77.717201 22.0 80.199997 24.0 85.007698 38.0 85.159302 25.0 86.207001 25.0 89.024498 114.0 91.918098 25.0 99.044998 137.0 103.560097 26.0 113.024597 40.0 117.055702 138.0 121.029503 63.0 125.024803 51.0 125.097298 56.0 133.1035 28.0 138.032501 52.0 138.737701 25.0 153.055695 205.0 169.088104 81.0 175.251205 26.0 181.014999 51.0 182.022995 66.0 196.037994 132.0 197.045807 999.0 211.061295 222.0 215.647995 28.0 224.0336 82.0 239.056198 964.0 269.066315 179.0 279.110809 58.0 299.078308 208.0 447.946411 32.0 459.152313 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339766 PEPMASS=971.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 810.3375 Da; putative annotation: N/A; putative formula: C31H58N10O7S4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339766 SCANS=18227 55.0177 187.0 58.0047 58.0 59.012501 362.0 68.996803 58.0 69.033203 103.0 71.012497 988.0 72.626198 48.0 72.991798 75.0 73.028099 450.0 79.017899 179.0 81.033302 98.0 83.012497 564.0 85.028198 296.0 85.999496 54.0 87.007301 71.0 89.0233 57.0 95.012604 171.0 97.028198 455.0 99.0075 654.0 101.023102 801.0 109.028198 83.0 113.023102 493.0 114.031197 67.0 115.039101 209.0 116.927399 140.0 124.015602 69.0 125.023201 308.0 127.038803 74.0 139.039001 121.0 142.025803 50.0 143.033905 104.0 157.049896 115.0 161.044495 999.0 175.060196 431.0 235.082001 118.0 249.096603 185.0 291.1091 109.0 305.123901 114.0 641.23468 47.0 709.750183 53.0 731.300293 53.0 735.295227 60.0 749.306274 192.0 763.325989 93.0 791.318176 111.0 833.319885 132.0 847.340881 294.0 865.348877 150.0 893.345398 92.0 925.380127 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339767 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339767 SCANS=18228 57.033501 515.0 59.012798 950.0 71.012802 351.0 71.049202 206.0 72.992104 445.0 73.028297 445.0 78.958 209.0 83.049202 394.0 85.028397 575.0 87.007698 753.0 87.044098 432.0 95.048897 253.0 97.028397 361.0 97.064697 268.0 99.044098 513.0 101.023399 209.0 109.064796 356.0 111.044197 392.0 111.080399 245.0 113.023003 374.0 113.059601 323.0 115.038803 255.0 121.028297 403.0 123.043999 262.0 123.080498 313.0 125.0597 350.0 127.039101 299.0 135.080597 223.0 137.059998 297.0 137.096298 326.0 139.075195 365.0 141.054703 287.0 151.075302 291.0 153.055099 223.0 153.091293 318.0 161.0961 240.0 165.018799 383.0 167.070999 257.0 169.086197 244.0 179.106903 605.0 181.085907 287.0 183.912506 428.0 197.117798 530.0 219.412598 281.0 223.098404 398.0 227.092697 239.0 241.107498 614.0 285.097107 986.0 285.134613 999.0 285.171204 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339768 PEPMASS=431.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 238.0967 Da; putative annotation: N/A; putative formula: C12H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339768 SCANS=18229 59.013199 260.0 72.992798 278.0 76.157204 244.0 85.028999 292.0 87.0084 999.0 97.756302 242.0 100.2836 264.0 101.024696 304.0 113.024498 772.0 115.003403 287.0 129.019806 571.0 131.034805 529.0 141.019897 350.0 147.030304 532.0 175.024902 339.0 183.029495 274.0 213.005203 273.0 261.063293 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339769 PEPMASS=383.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 146.0739 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T7_neg_2:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339769 SCANS=18230 57.0336 317.0 59.012798 618.0 69.033897 168.0 71.013 229.0 71.0495 179.0 72.992203 399.0 73.028397 298.0 75.007797 221.0 78.9179 480.0 79.956497 188.0 80.916 279.0 80.964401 509.0 83.0495 206.0 85.028702 439.0 87.007797 596.0 87.044296 256.0 95.0494 222.0 97.028702 164.0 97.064796 185.0 99.044296 313.0 101.023598 182.0 109.065002 223.0 111.044197 326.0 113.023697 243.0 115.039497 219.0 123.044601 170.0 125.060097 295.0 135.081207 212.0 137.060196 304.0 141.055206 167.0 151.075806 274.0 161.060303 189.0 163.076202 259.0 165.054993 168.0 165.092194 223.0 167.070297 190.0 179.071396 167.0 179.108597 170.0 189.091599 186.0 193.086395 157.0 205.086197 160.0 209.082001 172.0 219.285706 183.0 219.310501 227.0 221.082306 166.0 321.133087 187.0 339.144409 204.0 383.089111 289.0 383.129089 999.0 383.174011 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339770 PEPMASS=331.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 242.1382 Da; putative annotation: N/A; putative formula: C10H18N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Nov_m23:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339770 SCANS=18231 59.008801 39.0 71.0084 90.0 73.035698 110.0 74.019699 180.0 78.954803 353.0 79.953003 35.0 80.961403 55.0 84.042 35.0 87.005997 87.0 87.053596 75.0 88.037598 252.0 88.985199 77.0 89.021599 999.0 96.007401 63.0 96.968597 180.0 102.055199 76.0 104.034401 66.0 110.023903 38.0 110.984398 78.0 113.034698 61.0 114.0187 56.0 115.002701 91.0 115.086601 74.0 116.070999 50.0 124.006699 42.0 127.050499 59.0 128.0345 254.0 129.102493 185.0 130.086502 229.0 131.045303 38.0 132.029297 36.0 145.061096 37.0 145.097397 66.0 146.045105 46.0 152.994904 95.0 155.081802 37.0 173.091995 42.0 183.113403 38.0 186.124207 188.0 200.140503 59.0 201.124207 49.0 214.155899 78.0 216.135101 60.0 241.011703 44.0 287.136108 50.0 301.151489 106.0 314.13501 63.0 329.183014 64.0 330.169006 135.0 331.162415 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339771 PEPMASS=616.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339771 SCANS=18232 59.013599 29.0 67.154404 14.0 81.476402 15.0 83.614197 17.0 87.008598 510.0 92.063698 32.0 101.024101 30.0 115.002899 21.0 119.034798 35.0 130.473694 18.0 138.056198 38.0 140.635101 15.0 142.050797 76.0 150.055893 20.0 154.0504 21.0 168.066605 48.0 170.046097 37.0 194.046707 26.0 200.338104 17.0 220.082397 34.0 241.007599 18.0 290.055206 38.0 290.088104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339772 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339772 SCANS=18233 85.031998 34.0 87.009804 415.0 89.026604 105.0 99.014801 111.0 111.0093 156.0 115.003304 199.0 133.051498 86.0 145.055099 223.0 191.060593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339773 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 40.0 eV (delta mass: 98.0831 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_B_Nov_m33:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339773 SCANS=18234 59.008701 90.0 68.989899 481.0 71.0084 175.0 73.035698 67.0 74.019501 81.0 75.004204 73.0 78.954803 999.0 79.953102 131.0 80.961403 159.0 85.026299 44.0 87.005997 46.0 87.053703 63.0 88.037598 178.0 88.985199 142.0 89.021599 487.0 96.0075 67.0 96.959099 303.0 96.968697 728.0 101.023598 43.0 102.055199 46.0 110.984398 180.0 112.984596 558.0 113.035004 50.0 114.055298 45.0 115.002701 279.0 116.070999 46.0 124.006401 821.0 127.050598 75.0 128.016602 50.0 128.034393 227.0 131.081894 85.0 134.046097 43.0 135.030304 701.0 145.061401 65.0 145.097198 192.0 146.045303 66.0 146.081406 99.0 150.041199 93.0 151.025299 217.0 187.108902 57.0 237.089493 57.0 258.145599 47.0 259.0224 241.0 267.073395 466.0 268.076813 49.0 273.037506 74.0 282.084503 47.0 315.167389 93.0 357.075409 267.0 357.251312 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339774 PEPMASS=567.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 370.2004 Da; putative annotation: N/A; putative formula: C20H26N4O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098487_n:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339774 SCANS=18235 51.586498 11.0 58.177799 11.0 59.012402 46.0 61.7127 13.0 71.012299 53.0 73.028099 14.0 75.006897 15.0 75.837196 13.0 83.012497 21.0 83.048401 16.0 85.028 31.0 96.9842 14.0 101.023102 48.0 108.9804 17.0 109.028198 19.0 111.0802 81.0 111.804703 14.0 113.023201 46.0 113.059898 15.0 121.028099 42.0 123.007599 17.0 127.002502 18.0 135.044296 15.0 137.023895 37.0 138.031097 22.0 153.054703 243.0 155.070602 199.0 165.054306 24.0 177.054596 22.0 181.013702 65.0 182.021393 91.0 183.029602 50.0 196.036301 19.0 197.044998 999.0 198.050003 16.0 202.930603 16.0 211.061401 20.0 219.689697 14.0 225.040894 43.0 231.187302 15.0 239.056396 73.0 253.503403 16.0 281.066101 17.0 285.06311 24.0 299.077606 18.0 300.497192 17.0 356.036194 15.0 359.151489 77.0 502.607513 15.0 567.244812 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339775 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 337.1267 Da; putative annotation: N/A; putative formula: C17H24NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339775 SCANS=18236 62.085201 13.0 66.079803 14.0 72.993202 18.0 73.029602 36.0 80.965302 21.0 83.667702 15.0 84.650597 12.0 87.045303 18.0 88.775398 12.0 89.024597 14.0 97.029701 18.0 99.008904 16.0 99.045197 20.0 111.008499 16.0 112.985901 15.0 113.024399 14.0 123.045197 16.0 124.285202 11.0 126.905098 20.0 167.071503 12.0 202.069 15.0 202.078796 999.0 203.082108 171.0 203.650208 12.0 209.0811 15.0 231.102402 18.0 239.919998 15.0 374.407715 14.0 387.218201 16.0 409.182098 14.0 421.188507 13.0 431.173309 15.0 445.187103 14.0 461.488098 14.0 463.196106 31.0 463.2341 24.0 493.206085 19.0 493.245911 16.0 495.223206 36.0 507.184814 31.0 507.224487 26.0 539.173523 57.0 539.210815 257.0 539.262085 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339776 PEPMASS=503.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 301.1413 Da; putative annotation: N/A; putative formula: C4H21N11OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339776 SCANS=18237 55.914501 11.0 73.029503 21.0 75.941902 12.0 81.7491 13.0 87.008698 18.0 89.610001 11.0 89.716599 11.0 90.075897 12.0 99.236603 11.0 104.760002 13.0 107.059799 12.0 112.985703 12.0 117.875702 11.0 123.586899 10.0 126.905098 15.0 137.683304 10.0 151.077393 14.0 152.657394 12.0 152.733795 13.0 202.069305 11.0 202.078796 999.0 202.096298 16.0 203.082199 132.0 221.003799 11.0 317.264099 12.0 333.376495 13.0 378.979614 45.0 398.985992 28.0 415.248199 23.0 427.2146 17.0 427.248688 27.0 435.201813 18.0 459.239105 34.0 459.276215 27.0 471.202087 17.0 481.015411 15.0 503.188812 43.0 503.227509 138.0 503.265198 183.0 503.30191 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339777 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 96.0084 Da; putative annotation: N/A; putative formula: C2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1062M_20210408_10wk_RBG:scan:4126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339777 SCANS=18238 55.343601 77.0 55.456902 92.0 57.367199 83.0 57.822498 91.0 58.512199 86.0 58.595299 88.0 59.012798 287.0 70.855301 92.0 71.012802 352.0 71.099403 82.0 72.908798 86.0 73.296501 82.0 75.289299 116.0 78.548103 81.0 83.777298 98.0 86.725502 99.0 89.0233 648.0 92.948898 97.0 97.878799 84.0 98.340698 95.0 101.023201 296.0 104.206398 107.0 106.9487 99.0 113.023201 204.0 114.3927 100.0 116.477303 101.0 116.927299 137.0 119.033798 304.0 139.064194 92.0 143.033798 110.0 146.679794 91.0 153.397293 112.0 161.044205 115.0 179.055206 564.0 207.982407 100.0 215.031799 192.0 215.409302 229.0 215.415497 878.0 226.497696 92.0 236.915207 235.0 238.910797 545.0 256.921387 277.0 274.88031 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339778 PEPMASS=358.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 183.0623 Da; putative annotation: N/A; putative formula: C3H5N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339778 SCANS=18239 57.036701 319.0 59.0149 406.0 67.020599 86.0 73.028198 90.0 85.029099 341.0 87.006798 394.0 95.017197 515.0 113.023598 505.0 113.032501 561.0 115.004898 170.0 124.040703 118.0 128.033295 478.0 128.043701 717.0 131.037201 121.0 139.003693 124.0 145.096893 127.0 175.019897 419.0 243.152802 494.0 358.119598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339779 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 100.0157 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339779 SCANS=18240 73.028 17.0 84.007698 41.0 91.053902 30.0 99.007401 70.0 100.038902 30.0 107.049004 90.0 118.049698 85.0 119.049004 241.0 132.044205 15.0 133.064804 10.0 134.068207 23.0 135.044098 27.0 136.075607 999.0 160.039505 24.0 160.075806 150.0 161.059692 19.0 162.064407 74.0 164.070297 14.0 192.065704 68.0 204.065994 75.0 206.053207 40.0 236.062103 37.0 236.092606 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339780 PEPMASS=1139.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 960.4847 Da; putative annotation: N/A; putative formula: C43H68N12O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339780 SCANS=18241 81.033401 11.0 83.012703 26.0 85.028503 175.0 86.606102 11.0 87.007599 32.0 89.023399 486.0 95.012802 101.0 97.028603 40.0 99.0075 19.0 101.023399 409.0 101.031197 15.0 104.611504 47.0 113.023399 595.0 119.033997 102.0 122.618401 14.0 124.0158 16.0 125.023499 59.0 131.033905 90.0 137.023605 18.0 142.026306 54.0 143.033997 157.0 149.0448 67.0 155.034302 15.0 161.0448 387.0 161.060394 15.0 167.034302 10.0 179.055496 96.0 217.072098 19.0 235.370804 11.0 303.144104 41.0 323.098114 17.0 581.383728 54.0 647.420715 17.0 723.385986 12.0 761.437683 14.0 779.460693 198.0 791.458374 57.0 809.468872 41.0 899.497375 11.0 939.48822 10.0 941.286682 12.0 941.512817 999.0 1103.565674 205.0 1139.544312 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339781 PEPMASS=687.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 508.2118 Da; putative annotation: N/A; putative formula: C23H28N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D9:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339781 SCANS=18242 50.583 129.0 57.052502 168.0 59.013199 358.0 59.269402 119.0 71.013298 352.0 71.528099 137.0 89.024101 999.0 94.263702 142.0 94.502701 152.0 101.024498 251.0 119.034798 304.0 122.969704 536.0 126.288399 187.0 179.056793 469.0 199.964294 182.0 209.330704 159.0 306.841309 170.0 319.254913 156.0 341.138092 306.0 421.247894 200.0 574.782593 174.0 579.354919 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339782 PEPMASS=629.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 420.215 Da; putative annotation: N/A; putative formula: C23H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339782 SCANS=18243 59.012798 999.0 71.012703 166.0 73.028397 110.0 85.028603 195.0 89.023399 313.0 101.023003 262.0 110.402496 98.0 179.071701 194.0 224.976303 232.0 224.998398 149.0 310.189789 108.0 314.601013 132.0 353.178192 120.0 354.18219 211.0 371.183685 221.0 372.191406 812.0 384.191101 142.0 402.200989 210.0 419.207703 240.0 420.209991 441.0 438.223297 263.0 478.135498 127.0 584.273193 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339783 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 222.1258 Da; putative annotation: N/A; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ69_neg_1:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339783 SCANS=18244 57.033501 463.0 59.012901 963.0 71.012901 597.0 71.049103 249.0 72.992104 662.0 73.028503 503.0 75.007698 213.0 79.9562 421.0 80.964104 662.0 83.049301 226.0 85.028297 371.0 87.007698 878.0 87.0439 328.0 89.023201 535.0 95.049202 209.0 96.959099 457.0 97.028397 246.0 99.0075 209.0 101.023201 262.0 109.064796 288.0 111.0439 347.0 113.0233 361.0 113.059998 248.0 115.0392 281.0 121.064796 235.0 125.023598 259.0 125.0597 360.0 137.060303 219.0 137.095596 206.0 139.038803 353.0 139.075607 239.0 149.0961 251.0 151.076294 232.0 151.112 239.0 167.071396 211.0 177.128098 221.0 193.122696 226.0 195.101395 214.0 207.102997 211.0 221.117599 225.0 221.274399 389.0 309.171112 315.0 335.150085 261.0 353.160614 293.0 371.118011 208.0 371.166809 367.0 379.138 343.0 397.149414 365.0 415.102509 999.0 415.166992 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339784 PEPMASS=536.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 257.9894 Da; putative annotation: N/A; putative formula: C8H2N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B1:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339784 SCANS=18245 71.361397 31.0 90.034897 349.0 100.8265 31.0 111.737099 30.0 114.869202 33.0 145.904602 33.0 148.994095 131.0 150.001999 682.0 163.016098 31.0 171.983398 36.0 174.997299 703.0 201.012604 45.0 235.000504 999.0 256.981415 254.0 264.226898 39.0 287.85611 40.0 300.973511 75.0 331.484711 37.0 484.358398 34.0 497.331207 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339785 PEPMASS=185.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 16.0293 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339785 SCANS=18246 68.016197 49.0 79.957497 23.0 96.0392 34.0 109.049301 11.0 114.049301 42.0 124.044998 16.0 125.032997 16.0 126.036598 76.0 138.041 32.0 139.044296 305.0 139.058502 13.0 140.047699 999.0 141.044601 12.0 141.059097 32.0 142.063095 156.0 167.039001 17.0 168.042496 106.0 169.0457 302.0 170.0457 139.0 184.065399 38.0 185.069 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339786 PEPMASS=492.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 317.1638 Da; putative annotation: N/A; putative formula: C19H27NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_91NEG:scan:5215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339786 SCANS=18247 51.793598 12.0 52.858501 11.0 58.4147 10.0 71.014297 53.0 71.016098 11.0 74.130402 11.0 74.325798 10.0 75.009003 42.0 85.030098 281.0 87.009201 39.0 88.081001 11.0 88.321404 13.0 89.024902 15.0 90.424599 11.0 93.101097 11.0 93.389198 11.0 95.014603 122.0 99.009499 98.0 100.931 17.0 100.934402 264.0 101.934502 113.0 103.004303 25.0 111.009697 12.0 113.025299 558.0 115.004402 29.0 117.019997 40.0 129.020096 33.0 129.444504 12.0 130.945297 125.0 131.945404 73.0 140.108994 31.0 146.166901 12.0 147.046005 36.0 148.053802 21.0 157.015198 13.0 173.765793 11.0 175.026596 109.0 175.040894 26.0 176.049301 122.0 217.088898 34.0 246.738007 11.0 264.407013 11.0 314.116302 11.0 316.158203 456.0 335.509186 11.0 397.517212 13.0 410.43689 11.0 418.565186 12.0 429.217407 72.0 492.191986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339787 PEPMASS=548.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 383.1446 Da; putative annotation: N/A; putative formula: C16H33NOS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339787 SCANS=18248 55.814499 57.0 58.2812 58.0 59.013699 150.0 71.013901 77.0 72.993103 84.0 74.188202 61.0 75.009003 999.0 80.786102 76.0 84.791199 65.0 98.2808 65.0 112.356796 58.0 146.130798 66.0 165.041504 950.0 504.922394 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339788 PEPMASS=461.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:46:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339788 SCANS=18249 71.014099 99.0 73.0298 52.0 83.014397 41.0 87.009399 17.0 89.025101 85.0 97.030502 38.0 101.025398 168.0 113.025703 47.0 119.035797 999.0 143.0345 35.0 161.044495 163.0 179.054398 71.0 221.065994 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339789 PEPMASS=429.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 220.1468 Da; putative annotation: N/A; putative formula: C14H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339789 SCANS=18250 55.041401 151.0 59.016499 999.0 71.0168 409.0 83.013 47.0 89.024002 602.0 101.021599 51.0 101.069199 103.0 110.976601 215.0 113.022598 244.0 119.030403 390.0 125.104797 171.0 162.054703 65.0 201.1241 579.0 213.131699 75.0 219.141296 567.0 231.141495 349.0 367.152313 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339790 PEPMASS=390.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 211.0629 Da; putative annotation: N/A; putative formula: C5H13N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339790 SCANS=18251 50.4897 34.0 51.688202 36.0 56.023102 42.0 59.012798 128.0 59.929401 44.0 71.012703 359.0 71.805 49.0 72.016197 87.0 73.016899 57.0 73.708397 41.0 74.0205 55.0 82.273804 45.0 85.290001 44.0 87.0075 63.0 89.0233 878.0 90.026604 291.0 91.027802 189.0 92.215698 97.0 92.221901 146.0 99.994102 44.0 101.023399 245.0 102.027 157.0 103.027702 107.0 104.030998 75.0 112.061203 46.0 113.023697 158.0 114.0271 84.0 114.580498 45.0 115.027901 96.0 119.033997 440.0 120.0373 224.0 121.0382 169.0 140.897598 47.0 143.033997 53.0 144.037003 54.0 161.044601 88.0 162.047394 77.0 164.052307 100.0 172.594696 53.0 179.054794 283.0 180.057693 320.0 181.058304 237.0 182.062195 210.0 185.248505 47.0 273.22821 49.0 342.109406 156.0 343.110199 161.0 344.113892 999.0 382.732788 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339791 PEPMASS=355.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:TUE00127 Benzophenone-2|2,2',4,4'-tetrahydroxybenzophenone (delta mass: 110.0364 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339791 SCANS=18252 78.957497 45.0 108.020401 15.0 109.028099 417.0 111.007202 24.0 123.007401 58.0 124.015297 72.0 133.028503 56.0 135.044098 35.0 146.036102 277.0 147.043793 27.0 151.038803 97.0 152.994705 80.0 157.064697 43.0 158.036301 11.0 159.0439 52.0 160.051605 13.0 161.0233 44.0 163.038895 21.0 164.0457 12.0 173.059692 195.0 174.031097 10.0 174.067795 52.0 175.039398 25.0 175.075394 999.0 176.079407 11.0 177.018005 43.0 179.033997 26.0 187.0392 51.0 189.054596 24.0 191.0345 15.0 191.070297 24.0 201.054794 287.0 202.062805 64.0 203.034103 53.0 203.070908 13.0 204.042206 32.0 205.049606 33.0 217.049698 16.0 218.057495 16.0 219.065399 72.0 245.045303 69.0 267.066315 72.0 268.074188 28.0 282.052704 66.0 293.080902 45.0 295.060303 11.0 296.068787 134.0 311.091888 290.0 327.087708 13.0 355.082092 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339792 PEPMASS=243.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 60.9711 Da; putative annotation: N/A; putative formula: NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_3:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339792 SCANS=18253 63.890598 17.0 64.4925 19.0 67.991096 18.0 96.991699 61.0 98.023399 31.0 112.038696 41.0 115.628998 20.0 124.002701 29.0 128.981705 50.0 135.415604 19.0 141.005402 50.0 147.044495 19.0 151.997604 224.0 156.0289 87.0 164.070404 901.0 165.073502 33.0 171.974701 22.0 184.024002 999.0 184.0336 22.0 198.886398 19.0 203.013 18.0 207.076706 143.0 236.7677 22.0 242.985901 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339793 PEPMASS=477.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 298.2505 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F9:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339793 SCANS=18254 59.013199 607.0 68.650002 173.0 70.427696 159.0 71.0131 306.0 72.469299 209.0 83.2873 179.0 89.024101 999.0 89.4711 229.0 113.025299 188.0 165.662003 222.0 181.703796 214.0 247.413895 212.0 285.797485 233.0 290.343292 262.0 297.243591 599.0 357.287689 216.0 364.319305 257.0 451.144196 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339794 PEPMASS=573.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 282.2562 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:7028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339794 SCANS=18255 59.012501 85.0 59.323101 28.0 67.919601 31.0 69.392799 171.0 70.1017 29.0 96.777496 62.0 97.028 150.0 103.099503 27.0 133.002808 28.0 152.995605 28.0 162.030899 224.0 174.030701 60.0 177.055298 143.0 189.054901 59.0 214.062897 124.0 229.086304 185.0 247.097504 219.0 273.076599 63.0 281.248291 112.0 291.087311 999.0 373.123688 29.0 379.702209 31.0 573.344971 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339795 PEPMASS=205.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 36.9334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339795 SCANS=18256 79.955803 490.0 80.963699 41.0 81.951599 10.0 107.048698 763.0 108.051903 59.0 123.043701 276.0 124.047203 21.0 134.035904 47.0 138.018204 46.0 150.0457 19.0 150.054794 999.0 160.841293 20.0 162.837906 17.0 163.075394 12.0 178.026596 28.0 187.006195 259.0 188.008896 27.0 203.001205 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339796 PEPMASS=381.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 232.1308 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339796 SCANS=18257 59.0126 428.0 69.486 344.0 71.012497 431.0 71.783699 60.0 73.028 193.0 79.956398 51.0 83.012398 117.0 85.027901 177.0 89.022903 75.0 89.038101 61.0 96.780403 69.0 99.007698 80.0 99.924698 68.0 101.023003 310.0 105.033203 54.0 113.022797 128.0 119.704498 49.0 133.027802 67.0 135.951599 57.0 144.195404 55.0 161.044296 143.0 172.031998 55.0 177.018097 642.0 213.983704 55.0 244.036102 67.0 246.307495 69.0 249.133698 801.0 335.1716 269.0 343.001312 61.0 344.999512 82.0 381.175812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339797 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 486.1589 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H9:scan:84 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339797 SCANS=18258 53.673698 51.0 55.9389 55.0 59.0131 209.0 61.775299 63.0 64.194504 58.0 66.104103 66.0 66.819 68.0 71.013397 235.0 73.029099 69.0 87.008301 126.0 89.024002 387.0 91.9179 89.0 101.0243 213.0 112.985497 202.0 113.024597 88.0 119.035301 85.0 125.097099 147.0 125.876198 71.0 126.631203 69.0 129.055298 73.0 143.035507 98.0 179.056305 215.0 187.097397 999.0 221.067398 111.0 257.645386 85.0 270.034607 68.0 383.118805 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339798 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 84.0207 Da; putative annotation: 2-Oxobutyric acid - 40.0 eV; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339798 SCANS=18259 52.5546 65.0 53.751099 65.0 55.017399 84.0 56.606201 79.0 59.012199 999.0 67.010101 78.0 69.879501 78.0 71.0121 721.0 73.027802 482.0 84.988098 72.0 85.027802 348.0 85.196999 78.0 87.007004 106.0 91.3573 78.0 93.981796 78.0 99.007301 94.0 101.0168 86.0 101.022598 607.0 111.334602 82.0 113.022797 113.0 148.427902 84.0 158.117996 92.0 161.0439 154.0 176.576706 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339799 PEPMASS=679.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.2892 Da; putative annotation: N/A; putative formula: C29H42O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339799 SCANS=18260 53.060299 55.0 59.0126 274.0 67.678398 142.0 67.682404 197.0 71.012497 237.0 73.028099 63.0 85.028099 100.0 101.023201 145.0 109.128098 44.0 113.023399 126.0 143.106506 70.0 161.044693 451.0 173.045395 51.0 191.055206 56.0 205.065598 77.0 222.994003 51.0 398.161499 53.0 443.282104 199.0 527.70343 52.0 633.330322 525.0 679.334717 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339800 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 206.0422 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:8149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339800 SCANS=18261 51.214298 89.0 51.3661 74.0 51.6115 73.0 59.0131 205.0 65.741402 78.0 71.013199 173.0 74.5625 79.0 82.0448 80.0 83.049896 396.0 89.024101 246.0 91.878098 86.0 95.643898 87.0 109.029404 230.0 111.008499 103.0 121.029503 999.0 123.008698 171.0 125.024399 332.0 147.045303 286.0 156.924805 82.0 161.0242 112.0 161.060699 153.0 165.019394 93.0 166.998596 101.0 169.014099 613.0 190.778595 83.0 191.035004 91.0 198.130402 85.0 205.086899 792.0 227.032898 86.0 275.020508 121.0 295.860901 105.0 300.999115 260.0 327.124115 365.0 371.113495 560.0 372.115112 144.0 380.459595 83.0 387.337097 107.0 387.480408 103.0 469.318207 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339801 PEPMASS=486.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 337.1156 Da; putative annotation: N/A; putative formula: C10H20N5O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339801 SCANS=18262 59.012798 160.0 71.012604 184.0 72.702003 79.0 89.023499 936.0 101.023697 100.0 114.054901 171.0 128.034302 999.0 131.034103 207.0 132.037704 100.0 142.0495 230.0 146.0457 118.0 155.565002 86.0 163.355392 70.0 168.066498 83.0 192.066101 144.0 200.055496 268.0 212.055695 183.0 221.101807 238.0 222.106201 191.0 272.078705 89.0 347.866608 80.0 354.146698 118.0 396.185791 129.0 486.215912 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339802 PEPMASS=489.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 148.0369 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339802 SCANS=18263 50.678101 36.0 52.957298 31.0 59.012798 419.0 71.012802 100.0 72.861298 35.0 73.028503 45.0 75.007698 295.0 75.326897 34.0 78.363197 34.0 78.957603 31.0 85.028297 47.0 87.007797 238.0 89.023399 293.0 97.028603 57.0 101.023201 137.0 101.707703 38.0 105.018303 227.0 111.0075 38.0 113.0233 81.0 128.0345 40.0 129.018005 70.0 131.033707 126.0 141.018005 98.0 146.045105 159.0 147.029099 501.0 149.044403 144.0 161.044006 44.0 179.055496 38.0 191.054993 116.0 214.812607 35.0 221.066193 53.0 222.0224 41.0 227.611099 42.0 306.187286 49.0 353.107788 82.0 399.106903 49.0 453.125793 155.0 489.14679 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339803 PEPMASS=839.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.224 Da; putative annotation: N/A; putative formula: C40H26N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339803 SCANS=18264 59.012798 464.0 59.852001 170.0 70.313904 144.0 71.012802 506.0 73.028397 600.0 80.178398 188.0 85.028397 155.0 89.0233 293.0 97.028198 337.0 101.023201 999.0 113.023804 307.0 128.033997 544.0 143.033905 223.0 161.045105 477.0 221.066406 310.0 233.258194 163.0 255.885101 163.0 306.186096 146.0 383.122894 187.0 411.773499 156.0 425.126007 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339804 PEPMASS=283.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 120.0932 Da; putative annotation: N/A; putative formula: C9H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339804 SCANS=18265 43.016998 17.0 58.835201 17.0 59.009899 651.0 61.983002 51.0 71.009697 51.0 73.025299 85.0 85.025299 189.0 87.002602 15.0 89.022499 51.0 97.063599 34.0 101.020103 324.0 111.037399 17.0 113.056099 34.0 115.071899 138.0 117.030998 17.0 119.034203 34.0 121.097801 15.0 123.079201 17.0 124.033699 17.0 131.029099 115.0 135.021301 17.0 137.052307 17.0 138.062698 154.0 139.066895 68.0 139.998199 17.0 147.028503 17.0 161.036407 17.0 163.056198 248.0 164.041107 17.0 166.068802 17.0 167.111801 34.0 168.079697 118.0 169.705307 17.0 179.095703 17.0 181.060898 51.0 191.144608 68.0 193.119904 17.0 194.136902 34.0 209.1539 34.0 219.100693 17.0 235.131393 85.0 238.119095 17.0 239.106903 17.0 252.359406 17.0 253.136993 999.0 255.025497 17.0 265.247986 17.0 282.380615 17.0 283.020996 17.0 283.264587 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339805 PEPMASS=189.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run184:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339805 SCANS=18266 59.013599 227.0 69.034401 23.0 70.779099 11.0 71.013603 49.0 71.050003 24.0 72.940399 11.0 76.884697 10.0 83.050003 10.0 85.029404 19.0 87.042603 13.0 87.044998 180.0 89.024399 12.0 94.834702 10.0 99.045097 39.0 100.953201 30.0 101.060699 86.0 113.024399 53.0 121.3843 11.0 127.076401 22.0 129.055695 951.0 129.063797 16.0 131.034897 313.0 139.697403 10.0 143.034698 10.0 144.943298 19.0 145.029694 19.0 145.087097 19.0 147.066299 960.0 157.014206 46.0 171.066605 18.0 173.501801 25.0 178.216095 11.0 189.040604 21.0 189.056198 26.0 189.069107 11.0 189.076904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339806 PEPMASS=515.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 336.2744 Da; putative annotation: N/A; putative formula: C16H32N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339806 SCANS=18267 52.070202 13.0 52.3689 21.0 53.249199 14.0 57.4505 12.0 59.901501 12.0 61.661701 12.0 61.986801 52.0 62.4641 13.0 71.048798 192.0 71.839104 13.0 81.410896 14.0 83.0485 17.0 91.796402 38.0 91.802696 61.0 117.032997 20.0 133.028305 45.0 134.036194 33.0 135.033005 22.0 135.043793 999.0 135.054398 36.0 136.047104 44.0 161.023102 98.0 171.029007 32.0 177.309006 18.0 179.033905 752.0 179.049896 20.0 180.037292 40.0 253.124802 14.0 298.313507 15.0 335.04599 15.0 335.126099 19.0 343.265015 21.0 355.263885 86.0 399.32431 74.0 425.305603 23.0 427.321686 27.0 443.315796 130.0 444.323395 20.0 453.300415 56.0 471.310699 452.0 472.311707 27.0 515.29248 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339807 PEPMASS=343.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 87.9749 Da; putative annotation: N/A; putative formula: CH2N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_72_EMR_04_51_JR_Hilic_neg-EMR_04_51_JR:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339807 SCANS=18268 98.977699 19.0 140.0047 31.0 142.968597 64.0 143.000504 108.0 168.988495 21.0 170.998795 14.0 182.013702 22.0 183.990601 14.0 186.990005 29.0 198.986603 15.0 210.008698 92.0 212.027405 178.0 214.912201 31.0 215.001205 23.0 227.985107 24.0 232.924698 37.0 234.922104 16.0 240.990005 12.0 241.886002 25.0 255.211304 42.0 256.014587 999.0 256.808014 34.0 268.893188 52.0 300.00589 207.0 343.995697 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339808 PEPMASS=539.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 342.096 Da; putative annotation: N/A; putative formula: C15H18O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339808 SCANS=18269 59.012402 231.0 71.012398 216.0 83.012299 30.0 85.027901 50.0 87.007202 37.0 89.023003 183.0 101.023201 133.0 113.0233 110.0 119.033699 60.0 121.028 42.0 123.0438 67.0 125.0233 114.0 137.023407 86.0 138.030807 112.0 139.039093 56.0 149.059906 47.0 151.038696 43.0 152.010406 32.0 152.047195 31.0 153.018799 81.0 153.054596 999.0 165.055099 95.0 167.034103 242.0 167.070007 45.0 179.033905 91.0 181.013199 138.0 182.021194 169.0 182.058105 57.0 183.029007 211.0 195.065796 43.0 196.037399 100.0 197.044998 983.0 197.081406 165.0 209.082397 46.0 211.060196 93.0 212.068802 67.0 224.032501 68.0 225.040497 28.0 227.092499 97.0 239.055801 430.0 269.067291 37.0 299.078308 60.0 311.077698 231.0 326.064514 115.0 327.072815 203.0 341.088104 586.0 359.150604 82.0 495.152802 192.0 507.110504 38.0 539.18457 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339809 PEPMASS=705.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 364.0999 Da; putative annotation: N/A; putative formula: C27H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339809 SCANS=18270 58.004601 47.0 59.012501 264.0 71.012497 284.0 73.028099 22.0 74.992401 21.0 75.007401 43.0 83.009697 110.0 84.020401 25.0 85.028198 89.0 87.007401 26.0 89.023102 88.0 95.012199 18.0 96.9589 34.0 99.0065 35.0 101.0084 27.0 101.023102 364.0 102.987503 20.0 111.005699 23.0 112.015503 61.0 112.984398 32.0 113.007896 23.0 113.0233 274.0 119.033501 34.0 123.005699 19.0 137.021103 21.0 141.004196 27.0 141.0159 473.0 142.019196 18.0 143.033905 23.0 143.990402 19.0 153.003693 37.0 153.015793 307.0 154.019501 18.0 165.0159 71.0 166.995193 50.0 179.055298 25.0 183.013901 20.0 183.026901 432.0 184.029602 35.0 195.012207 111.0 195.027695 59.0 201.039093 18.0 213.038101 36.0 243.032898 184.0 244.036896 57.0 303.059296 20.0 341.109406 115.0 363.091003 999.0 364.094391 152.0 407.082306 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339810 PEPMASS=831.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 520.2511 Da; putative annotation: N/A; putative formula: C29H36N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:10869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339810 SCANS=18271 54.349098 182.0 59.0131 402.0 67.107597 236.0 69.083397 214.0 69.2677 192.0 72.890602 233.0 75.462799 230.0 77.410797 224.0 77.640099 210.0 83.049797 879.0 91.9132 495.0 105.537598 226.0 116.836502 242.0 119.610001 208.0 121.029503 607.0 130.622894 271.0 171.7603 245.0 173.181396 201.0 190.839996 284.0 204.870499 250.0 205.087097 999.0 225.445206 284.0 311.1297 356.0 338.825714 273.0 422.257385 282.0 500.381409 287.0 503.969513 243.0 633.590576 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339811 PEPMASS=403.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylglutamine (delta mass: 129.0445 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339811 SCANS=18272 127.053703 146.0 128.037094 999.0 145.065399 553.0 158.922806 53.0 194.098602 116.0 238.082901 465.0 256.091705 271.0 274.108795 390.0 367.122986 320.0 385.000885 41.0 403.154388 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339812 PEPMASS=421.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 230.0427 Da; putative annotation: N/A; putative formula: C9H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339812 SCANS=18273 57.033699 106.0 59.013 400.0 67.018204 106.0 69.033997 142.0 71.013199 609.0 72.992401 378.0 73.028801 273.0 75.008102 245.0 81.034203 101.0 83.013397 112.0 85.029099 298.0 87.008202 622.0 89.024002 189.0 97.029198 148.0 99.0084 465.0 101.024002 183.0 109.029503 182.0 111.008499 121.0 111.045197 100.0 113.024498 211.0 115.003403 509.0 117.019096 95.0 123.045601 123.0 125.024597 163.0 127.040298 113.0 129.019302 106.0 135.029907 97.0 137.024597 169.0 139.003403 273.0 139.039993 190.0 141.019104 167.0 143.035294 101.0 151.0401 105.0 155.0354 127.0 167.034897 188.0 171.0298 168.0 173.045395 360.0 175.024597 999.0 179.0354 137.0 195.029907 180.0 211.024902 180.0 213.040604 484.0 225.040802 164.0 243.051804 131.0 271.045502 126.0 273.061798 207.0 301.0578 109.0 303.072998 220.0 361.078094 496.0 421.097687 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339813 PEPMASS=394.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 174.0658 Da; putative annotation: N/A; putative formula: C7H6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339813 SCANS=18274 57.033501 183.0 59.012798 999.0 71.012901 864.0 72.992104 636.0 73.028503 303.0 75.007698 287.0 78.957901 245.0 79.9562 167.0 80.964104 241.0 83.012802 337.0 85.028397 647.0 87.007797 942.0 89.023399 733.0 95.012802 181.0 96.959099 782.0 96.968399 179.0 97.028503 276.0 99.007599 444.0 99.044197 171.0 100.039299 599.0 101.023499 875.0 103.919098 192.0 109.028603 158.0 110.023499 175.0 111.007896 246.0 111.044197 156.0 112.039597 655.0 113.023499 960.0 115.039101 170.0 116.927399 245.0 119.033997 239.0 123.044098 240.0 124.039497 173.0 125.023598 175.0 125.872299 246.0 127.039001 345.0 128.034195 249.0 129.018402 354.0 139.039001 159.0 143.034195 337.0 151.075699 155.0 157.862198 249.0 161.044495 184.0 175.112106 165.0 189.039398 168.0 201.091705 182.0 202.071396 454.0 234.098297 733.0 358.964508 590.0 360.959686 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339814 PEPMASS=712.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 537.3311 Da; putative annotation: N/A; putative formula: C30H43N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:6702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339814 SCANS=18275 59.013599 196.0 71.013802 57.0 72.992996 72.0 73.029404 73.0 79.154297 13.0 83.014 16.0 85.029404 35.0 87.008698 151.0 89.024399 132.0 100.040398 389.0 101.024399 354.0 103.040199 58.0 113.024399 146.0 115.003601 29.0 119.034897 281.0 129.019302 98.0 131.034897 258.0 142.050903 41.0 157.014206 105.0 160.061401 87.0 175.013199 17.0 175.024704 999.0 220.082596 42.0 318.083313 16.0 336.093292 16.0 396.11499 174.0 429.195404 36.0 430.198486 17.0 541.248474 10.0 712.355225 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339815 PEPMASS=522.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 181.0741 Da; putative annotation: N/A; putative formula: C9H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339815 SCANS=18276 58.624401 80.0 60.777901 83.0 61.407799 80.0 65.111603 81.0 71.013702 227.0 73.029404 178.0 89.0242 338.0 91.129898 82.0 97.029503 338.0 101.024597 680.0 101.913101 83.0 113.024101 123.0 125.282204 82.0 136.140594 97.0 143.035599 201.0 145.863998 88.0 148.4702 94.0 161.045502 829.0 179.055603 754.0 180.066696 999.0 238.844803 96.0 267.197601 86.0 293.156006 97.0 416.20639 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339816 PEPMASS=429.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbinic acid monohydrate CollisionEnergy:102040 (delta mass: 89.9873 Da; putative annotation: N/A; putative formula: C2H3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CC4T2:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339816 SCANS=18277 100.932098 20.0 104.928902 51.0 207.044998 58.0 223.0802 60.0 291.14151 171.0 293.158203 206.0 295.170593 142.0 339.164215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339817 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Azacytidine (delta mass: 35.9657 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_92NEG:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339817 SCANS=18278 53.5201 69.0 58.700001 66.0 82.030197 77.0 110.025299 354.0 111.020897 417.0 119.164497 81.0 134.5121 91.0 185.134903 96.0 200.0578 213.0 243.064499 999.0 279.040802 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339818 PEPMASS=521.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 180.0191 Da; putative annotation: N/A; putative formula: C5H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_2:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339818 SCANS=18279 86.342598 50.0 88.039299 169.0 89.023003 507.0 92.926697 279.0 94.923897 114.0 96.958603 308.0 101.023003 345.0 111.007301 50.0 113.023003 376.0 119.034203 200.0 125.023102 50.0 127.050697 110.0 128.034393 101.0 143.034103 101.0 145.097198 129.0 161.044693 223.0 172.107605 56.0 178.896896 195.0 179.055206 241.0 194.132004 48.0 201.134705 51.0 212.470306 49.0 221.067093 181.0 234.172501 52.0 238.878906 71.0 260.873505 286.0 312.820099 75.0 312.852386 59.0 323.067505 62.0 323.097687 250.0 326.80719 59.0 485.150208 999.0 485.30191 89.0 521.130127 191.0 521.271179 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339819 PEPMASS=470.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 291.1403 Da; putative annotation: N/A; putative formula: C15H21N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:10038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339819 SCANS=18280 71.0084 18.0 71.012398 525.0 71.016403 18.0 72.0158 23.0 72.991798 29.0 73.028099 116.0 73.031998 13.0 83.012398 47.0 85.028099 145.0 87.007301 35.0 89.0149 11.0 89.023003 588.0 90.026497 26.0 95.012604 34.0 99.007599 39.0 101.023102 572.0 102.026604 28.0 112.984497 115.0 113.023102 268.0 114.026199 17.0 119.033699 266.0 120.036903 11.0 125.023201 43.0 129.974594 999.0 130.978302 16.0 131.033798 58.0 143.033905 76.0 149.044601 26.0 159.0289 18.0 161.044601 214.0 161.057907 12.0 162.048004 25.0 179.038895 11.0 179.055206 440.0 180.058807 37.0 180.971893 12.0 197.962494 205.0 204.956406 11.0 221.066299 128.0 222.069794 16.0 229.086899 30.0 248.960403 22.0 261.134796 25.0 265.9505 106.0 333.937988 14.0 423.187408 945.0 424.191315 261.0 425.191315 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339820 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 140.0836 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339820 SCANS=18281 57.033501 392.0 59.012798 641.0 71.012703 138.0 72.991898 117.0 73.028397 252.0 75.007698 102.0 83.012703 68.0 83.048798 110.0 85.028297 156.0 87.007698 864.0 87.0439 107.0 89.023201 147.0 95.049004 63.0 97.064598 198.0 99.044197 200.0 101.023399 92.0 109.065102 88.0 111.0438 148.0 111.080704 81.0 113.059502 163.0 115.038902 111.0 116.927101 65.0 123.080498 66.0 125.059303 94.0 127.038803 192.0 127.0755 79.0 129.054398 89.0 135.080399 84.0 137.059204 116.0 139.075699 216.0 143.070297 104.0 145.049896 169.0 155.070099 128.0 159.064896 128.0 169.086197 79.0 185.080704 78.0 195.1017 156.0 197.080795 106.0 213.113205 69.0 215.090897 68.0 221.528595 88.0 221.553406 83.0 239.092102 403.0 255.122894 140.0 257.102295 164.0 257.137604 62.0 273.13501 187.0 299.112915 125.0 317.123108 999.0 317.160889 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339821 PEPMASS=493.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 344.183 Da; putative annotation: N/A; putative formula: C17H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:11151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339821 SCANS=18282 51.245899 45.0 53.178299 46.0 53.247299 48.0 57.847099 53.0 59.0131 479.0 61.987598 825.0 64.401901 48.0 65.4123 47.0 67.107697 49.0 71.013199 555.0 73.099701 63.0 73.684601 57.0 78.958397 69.0 84.054298 61.0 85.028801 94.0 85.348396 56.0 88.165703 55.0 89.023903 999.0 89.026497 89.0 92.064102 61.0 98.879898 61.0 99.598 55.0 101.024101 294.0 113.0242 266.0 119.034798 336.0 125.024101 99.0 131.034897 245.0 131.707596 60.0 149.045197 367.0 157.013397 62.0 169.014099 232.0 179.056 155.0 191.055695 117.0 220.309296 65.0 261.998413 62.0 275.019501 109.0 278.017609 59.0 287.222809 63.0 300.998688 119.0 375.460907 75.0 471.855713 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339822 PEPMASS=401.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 252.1888 Da; putative annotation: N/A; putative formula: C19H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339822 SCANS=18283 43.0172 250.0 59.010899 749.0 61.985001 500.0 71.012901 999.0 73.027199 749.0 76.9702 250.0 85.028503 214.0 87.007103 500.0 89.023003 749.0 92.926102 214.0 94.981697 749.0 97.027901 999.0 99.007797 214.0 101.021797 999.0 113.024803 500.0 113.638199 214.0 115.047798 214.0 115.958603 214.0 116.930702 214.0 119.029602 250.0 125.016899 500.0 127.042603 250.0 131.031998 250.0 132.058701 214.0 138.9935 500.0 143.033707 500.0 149.038696 214.0 151.037292 214.0 152.984894 500.0 154.943207 250.0 155.947205 214.0 158.046204 214.0 161.042603 999.0 163.031906 214.0 165.049606 214.0 167.234299 214.0 179.054794 999.0 221.068497 250.0 226.947403 250.0 238.899704 250.0 242.985596 250.0 255.2332 500.0 281.25589 250.0 283.262909 749.0 305.210693 250.0 311.161499 250.0 323.045807 250.0 339.201904 250.0 400.974091 250.0 401.233002 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339823 PEPMASS=809.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 614.2509 Da; putative annotation: N/A; putative formula: C28H42N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-83_NEG:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339823 SCANS=18284 367.1185 14.0 368.11969 12.0 373.125702 14.0 387.145203 37.0 403.142487 15.0 416.151001 31.0 417.155212 117.0 471.16861 30.0 535.200684 18.0 551.187317 13.0 563.194214 15.0 564.200378 43.0 565.212219 467.0 577.208191 21.0 581.203796 13.0 583.212585 29.0 594.210571 23.0 595.216797 236.0 599.211914 22.0 611.213989 27.0 612.220215 103.0 613.234192 435.0 619.216675 155.0 627.243286 166.0 649.230286 39.0 667.23291 173.0 685.241516 17.0 713.254883 477.0 725.265015 73.0 743.263184 999.0 755.262573 67.0 760.262878 24.0 761.286011 898.0 773.288025 559.0 778.280518 22.0 779.285278 53.0 790.27002 22.0 791.297119 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339824 PEPMASS=387.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 128.0588 Da; putative annotation: N/A; putative formula: C5H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24e:scan:6084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339824 SCANS=18285 57.032799 27.0 58.004398 27.0 59.012199 742.0 59.0154 12.0 59.016602 15.0 71.0121 221.0 72.991402 40.0 84.020103 14.0 85.027802 306.0 86.031303 40.0 87.007004 27.0 87.032097 32.0 89.022697 246.0 92.1884 11.0 95.012199 12.0 96.949097 14.0 96.958397 810.0 96.967499 13.0 99.007202 14.0 99.079903 14.0 101.022697 214.0 111.007004 25.0 113.022797 126.0 119.033401 124.0 127.074799 17.0 129.017899 25.0 138.969193 15.0 145.085495 210.0 147.028305 19.0 157.142502 12.0 163.097595 13.0 163.111404 274.0 168.979904 16.0 173.008301 10.0 179.054901 16.0 191.018906 21.0 193.021606 19.0 207.1017 176.0 209.028305 38.0 210.033295 16.0 211.033707 34.0 241.001602 201.0 259.012604 919.0 259.040985 23.0 289.110992 30.0 307.120697 206.0 307.139313 205.0 381.225586 13.0 387.0961 999.0 387.16571 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339825 PEPMASS=167.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 1.9957 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220903_ACN_1:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339825 SCANS=18286 56.4174 77.0 56.7108 95.0 57.033798 157.0 58.9632 87.0 59.0131 228.0 59.695599 84.0 67.880997 92.0 71.0131 172.0 75.008301 150.0 85.029099 289.0 89.023903 134.0 89.132202 106.0 89.326797 89.0 96.241898 87.0 98.971802 180.0 101.0242 120.0 107.589798 88.0 108.021896 140.0 117.5811 129.0 122.928001 139.0 123.044899 134.0 129.019302 477.0 140.024399 111.0 141.138794 101.0 147.029999 830.0 152.011597 242.0 166.891693 175.0 166.923798 118.0 167.036102 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339826 PEPMASS=138.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Histamine (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339826 SCANS=18287 41.9972 97.0 42.0037 73.0 44.014099 248.0 79.956902 368.0 80.036697 67.0 81.044098 505.0 81.049698 101.0 92.023201 179.0 93.047997 144.0 108.0196 155.0 108.028503 39.0 110.071297 999.0 138.019699 659.0 138.0672 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339827 PEPMASS=783.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 634.4116 Da; putative annotation: N/A; putative formula: C33H62O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339827 SCANS=18288 59.012402 50.0 67.2658 19.0 67.269997 40.0 71.012497 43.0 85.028397 34.0 89.023201 25.0 92.658401 11.0 101.023499 82.0 113.023201 16.0 131.033997 424.0 149.044693 12.0 391.287811 10.0 473.363495 40.0 517.350281 23.0 605.40387 999.0 737.44342 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339828 PEPMASS=390.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 64.0289 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_38:scan:38553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339828 SCANS=18289 300.062012 560.0 318.056213 820.0 326.03949 999.0 344.051208 693.0 345.056885 404.0 347.421997 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339829 PEPMASS=1093.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 914.4883 Da; putative annotation: N/A; putative formula: C60H62N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339829 SCANS=18290 81.033401 10.0 83.012802 42.0 85.028503 225.0 87.007797 48.0 89.023399 672.0 95.012802 121.0 97.028503 48.0 98.386398 42.0 99.007896 20.0 101.023399 464.0 113.023399 874.0 119.033997 153.0 125.023499 71.0 131.034103 85.0 142.026306 77.0 143.034103 231.0 149.0448 69.0 155.035004 17.0 161.0448 430.0 167.0345 11.0 179.055496 295.0 217.072495 15.0 220.362595 16.0 305.088989 12.0 323.097687 11.0 399.326385 26.0 429.337799 10.0 495.348785 13.0 525.359009 55.0 705.421204 16.0 723.433472 111.0 735.43158 64.0 753.44342 43.0 885.486816 999.0 1047.53894 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339830 PEPMASS=1107.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 928.5037 Da; putative annotation: N/A; putative formula: C50H77N2O10PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339830 SCANS=18291 81.033501 11.0 83.012703 33.0 85.028397 191.0 87.007797 38.0 89.023399 581.0 89.029701 15.0 95.012901 121.0 97.028603 42.0 99.007401 23.0 99.943703 38.0 101.015503 10.0 101.023399 436.0 101.030998 12.0 113.023399 690.0 119.034203 116.0 125.023399 59.0 131.034103 86.0 142.026505 67.0 143.034195 173.0 149.044907 63.0 155.034195 10.0 161.0448 375.0 161.059998 12.0 179.055496 166.0 217.071793 17.0 224.870407 15.0 303.144989 35.0 413.345001 16.0 539.376526 72.0 605.402588 18.0 719.440918 12.0 737.44812 146.0 749.4505 53.0 767.456421 39.0 898.49707 15.0 899.502075 999.0 1061.552368 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339831 PEPMASS=547.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 204.0196 Da; putative annotation: N/A; putative formula: C8H13PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339831 SCANS=18292 58.8708 31.0 66.490997 37.0 70.983498 37.0 77.744003 42.0 97.594704 36.0 99.747803 35.0 108.020599 488.0 109.028801 118.0 123.044197 999.0 135.045197 48.0 148.052399 68.0 149.060501 83.0 161.060501 54.0 175.0755 57.0 179.071396 40.0 188.597397 33.0 220.011993 122.0 220.038696 62.0 230.997803 33.0 299.129913 57.0 313.14621 58.0 328.131897 266.0 343.155609 877.0 467.208008 205.0 532.174927 55.0 547.196716 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339832 PEPMASS=754.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 575.526 Da; putative annotation: N/A; putative formula: C33H65N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339832 SCANS=18293 50.721199 162.0 59.012299 999.0 71.012199 551.0 83.023102 184.0 84.007599 715.0 89.022697 814.0 101.022697 389.0 119.033302 407.0 124.875999 206.0 152.434799 175.0 153.560501 183.0 201.3815 195.0 267.269714 202.0 290.245087 174.0 333.310089 188.0 404.756195 209.0 592.529785 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339833 PEPMASS=269.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01062 Harmine (delta mass: 58.0421 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339833 SCANS=18294 52.770802 12.0 196.063797 125.0 211.087296 999.0 211.106598 21.0 220.920303 16.0 222.209595 13.0 269.130005 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339834 PEPMASS=316.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Asp (delta mass: 71.0371 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_1:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339834 SCANS=18295 54.184799 26.0 56.7374 26.0 71.012299 133.0 84.629402 26.0 88.038902 262.0 115.002502 439.0 132.029495 105.0 155.490494 27.0 183.1147 31.0 184.849701 26.0 200.140198 999.0 201.123795 418.0 202.126099 46.0 272.164307 172.0 276.516693 29.0 316.152893 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339835 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 3.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S024:scan:16486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339835 SCANS=18296 116.051903 151.0 130.064697 238.0 130.070099 46.0 158.061401 427.0 159.068298 152.0 199.084106 141.0 200.130997 142.0 200.164993 28.0 201.113602 281.0 202.052505 999.0 203.054703 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339836 PEPMASS=443.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 294.0497 Da; putative annotation: N/A; putative formula: C13H14N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098471_n:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339836 SCANS=18297 57.795101 126.0 59.012199 177.0 59.028099 110.0 69.2873 120.0 71.012299 187.0 89.022903 504.0 99.007103 163.0 125.0233 318.0 130.672195 116.0 131.0495 164.0 137.023407 895.0 149.059906 405.0 237.077499 146.0 277.180908 139.0 311.053589 999.0 408.229797 164.0 432.558105 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339837 PEPMASS=605.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 264.0881 Da; putative annotation: N/A; putative formula: C10H21N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339837 SCANS=18298 71.0131 127.0 73.028603 127.0 89.025902 295.0 97.025398 127.0 101.026398 295.0 113.019096 148.0 119.028397 127.0 143.034103 295.0 161.041199 999.0 179.051498 443.0 180.096802 127.0 181.409897 127.0 218.988602 127.0 221.062805 127.0 263.077393 295.0 281.084686 127.0 289.076294 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339838 PEPMASS=189.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 27.9871 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339838 SCANS=18299 70.158203 69.0 71.014099 999.0 72.993401 130.0 73.0298 476.0 80.582298 87.0 82.954803 168.0 85.030296 504.0 86.061798 477.0 87.009499 96.0 87.045601 98.0 89.024803 89.0 99.009697 119.0 99.045998 143.0 101.025497 367.0 103.920799 78.0 111.046997 110.0 112.041801 91.0 113.025902 573.0 115.042099 75.0 119.186996 83.0 125.0252 121.0 129.056503 80.0 143.034805 529.0 145.039993 133.0 157.8461 88.0 165.444702 91.0 189.034195 498.0 189.053696 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339839 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_027:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339839 SCANS=18300 57.034199 648.0 59.013401 768.0 66.868896 228.0 71.013802 275.0 72.992798 732.0 73.029099 359.0 85.028503 458.0 85.283897 224.0 87.008797 338.0 95.050102 328.0 97.029198 295.0 107.048897 334.0 109.065002 259.0 111.044899 280.0 113.023399 267.0 121.0653 284.0 123.044899 337.0 123.0812 314.0 149.060196 281.0 149.097397 999.0 167.109406 277.0 175.078506 338.0 178.285797 455.0 193.087494 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339840 PEPMASS=455.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 262.1953 Da; putative annotation: N/A; putative formula: C17H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339840 SCANS=18301 57.034599 145.0 57.674301 145.0 59.013599 424.0 59.436199 146.0 71.013603 391.0 72.993103 254.0 75.0084 601.0 79.231697 167.0 85.029099 427.0 87.008598 316.0 97.065399 222.0 101.0242 158.0 105.155899 168.0 113.0242 632.0 127.233902 157.0 127.967903 161.0 167.108398 181.0 168.213699 150.0 178.283905 744.0 185.118393 462.0 279.195587 255.0 447.545288 177.0 455.232086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339841 PEPMASS=671.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 492.3845 Da; putative annotation: N/A; putative formula: C29H53N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096953_n:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339841 SCANS=18302 50.863998 168.0 56.7481 192.0 57.1758 151.0 59.012299 470.0 71.012299 411.0 89.022903 999.0 89.651299 185.0 101.022797 310.0 119.033501 426.0 125.096001 435.0 129.616592 274.0 138.988998 192.0 179.055099 250.0 187.097 648.0 199.392502 210.0 208.354904 257.0 324.019592 212.0 339.200104 703.0 353.21701 381.0 377.366089 220.0 505.982391 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339842 PEPMASS=637.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 456.0933 Da; putative annotation: N/A; putative formula: C18H21N2O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339842 SCANS=18303 50.6745 98.0 56.764301 101.0 59.0126 531.0 65.069504 109.0 69.033302 516.0 69.207497 114.0 69.790604 112.0 71.012703 310.0 81.401802 120.0 89.023201 671.0 101.0233 335.0 101.908798 128.0 104.550697 121.0 119.033997 143.0 131.983398 115.0 179.056107 265.0 181.077301 730.0 218.418198 122.0 247.049805 261.0 255.029404 150.0 261.066711 311.0 275.081787 196.0 283.050598 141.0 313.099213 193.0 314.325714 145.0 359.065796 462.0 363.136108 157.0 389.115387 999.0 390.114899 191.0 513.854919 135.0 551.122009 126.0 591.164307 145.0 634.77478 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339843 PEPMASS=365.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 169.9983 Da; putative annotation: N/A; putative formula: C3H7O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339843 SCANS=18304 57.042301 87.0 59.016899 414.0 71.014999 485.0 71.024002 65.0 72.010201 472.0 72.993301 247.0 73.014503 33.0 73.031799 329.0 75.009102 283.0 75.013702 100.0 78.961998 154.0 85.030502 284.0 87.008301 575.0 88.041496 72.0 96.967201 152.0 98.950996 57.0 99.010201 460.0 101.026001 252.0 110.986702 142.0 111.009903 41.0 113.030899 512.0 129.018402 893.0 131.029099 44.0 131.047699 88.0 134.921295 224.0 135.028503 268.0 145.056793 93.0 152.967804 95.0 156.984299 96.0 166.976898 274.0 168.9991 450.0 172.988007 253.0 179.056 206.0 182.967896 104.0 183.016602 156.0 195.048203 563.0 195.065399 188.0 215.000397 847.0 233.003799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339844 PEPMASS=282.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 79.9516 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ84_neg_1:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339844 SCANS=18305 50.5145 11.0 79.956299 118.0 80.964203 100.0 150.091202 42.0 172.051498 24.0 176.071503 14.0 176.107407 15.0 184.050903 21.0 194.081894 12.0 200.046204 270.0 201.054001 48.0 202.061905 999.0 220.099197 10.0 238.109406 21.0 282.019501 122.0 282.06369 23.0 282.101807 37.0 282.139587 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339845 PEPMASS=314.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gln (delta mass: 39.9959 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:10987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339845 SCANS=18306 44.687099 34.0 45.490898 36.0 47.261398 39.0 58.114399 36.0 82.030502 86.0 83.860901 42.0 84.045998 40.0 84.291397 35.0 102.056099 46.0 109.0411 68.0 124.008598 65.0 124.040703 79.0 127.051804 163.0 128.019699 57.0 128.035599 999.0 128.050903 70.0 141.068207 136.0 146.046402 139.0 166.062195 47.0 167.047104 213.0 185.0569 408.0 194.094299 130.0 212.104904 62.0 216.297806 38.0 238.084503 128.0 256.094299 606.0 256.136505 54.0 295.137604 35.0 314.1008 424.0 314.154388 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339846 PEPMASS=846.587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 667.5313 Da; putative annotation: N/A; putative formula: C39H74NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339846 SCANS=18307 59.013802 518.0 59.645802 329.0 71.013802 678.0 89.024498 667.0 119.034798 360.0 152.134705 286.0 154.799606 310.0 161.045197 326.0 253.2173 999.0 654.656921 310.0 810.609924 803.0 846.422913 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339847 PEPMASS=543.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-Feruloylquinic acid (delta mass: 176.0459 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339847 SCANS=18308 59.019199 13.0 89.024696 12.0 111.044998 30.0 127.043503 23.0 133.619202 12.0 134.037506 439.0 135.044403 22.0 137.0224 19.0 149.059006 125.0 155.032501 43.0 160.0177 41.0 162.057907 39.0 173.044205 450.0 175.041794 152.0 178.028107 36.0 191.046799 17.0 191.053101 29.0 193.050598 999.0 194.056595 29.0 206.044006 29.0 255.156296 26.0 263.128601 33.0 334.068909 45.0 349.093292 199.0 350.0979 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339848 PEPMASS=454.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 113.0855 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339848 SCANS=18309 59.012501 69.0 71.012398 298.0 73.027802 29.0 85.028 51.0 89.023003 37.0 101.023003 142.0 113.023201 58.0 130.086304 999.0 130.093903 16.0 131.033707 76.0 245.066803 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339849 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 196.1466 Da; putative annotation: Massbank:PR309070 FA 12:1+1O; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060125:scan:2394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339849 SCANS=18310 96.4543 18.0 98.212402 12.0 101.0242 17.0 110.479103 16.0 113.0243 123.0 119.380096 15.0 131.034698 82.0 131.437302 19.0 131.475296 36.0 131.492996 96.0 131.498901 58.0 131.510498 43.0 131.515594 37.0 131.523407 24.0 131.544693 16.0 131.686295 14.0 140.421494 14.0 146.162201 15.0 153.087708 15.0 157.014297 30.0 163.024399 44.0 169.174805 15.0 175.024399 185.0 182.981995 16.0 187.526505 20.0 193.035004 999.0 195.139008 61.0 203.170395 15.0 204.431503 14.0 213.1492 977.0 214.153397 40.0 221.390503 16.0 224.676697 17.0 228.479004 14.0 264.220398 20.0 267.15921 18.0 334.852509 15.0 342.722809 15.0 347.859985 14.0 354.024689 15.0 371.168701 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339850 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 282.1101 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339850 SCANS=18311 55.018299 38.0 57.033699 32.0 58.005199 19.0 59.013199 444.0 61.263302 13.0 71.013298 398.0 72.992699 43.0 73.029099 93.0 81.687103 12.0 83.013397 85.0 85.029099 173.0 87.008598 43.0 89.0242 140.0 93.034203 13.0 95.013702 30.0 96.069199 12.0 97.029198 27.0 99.008598 48.0 101.024399 255.0 102.843597 12.0 111.008797 40.0 113.024597 101.0 115.039902 13.0 125.024101 23.0 131.034698 84.0 139.835693 17.0 149.045395 52.0 150.032303 24.0 161.045593 47.0 183.012405 14.0 190.009094 57.0 205.032593 18.0 220.834 14.0 225.131302 14.0 258.651886 13.0 286.302887 15.0 293.087891 16.0 299.113586 242.0 311.16861 62.0 328.976807 36.0 431.155701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339851 PEPMASS=1047.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4764 Da; putative annotation: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside; putative formula: C45H72O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339851 SCANS=18312 72.991898 17.0 73.028297 46.0 79.388 17.0 81.033203 19.0 83.012703 44.0 85.028603 261.0 87.007698 53.0 89.023499 888.0 89.029701 42.0 95.013 121.0 97.028397 55.0 98.387604 22.0 99.007698 32.0 101.023499 540.0 113.023499 999.0 113.031403 21.0 119.033897 171.0 125.023102 73.0 127.039001 19.0 129.018906 20.0 131.034607 106.0 137.022598 17.0 142.026093 56.0 142.124893 18.0 143.034195 248.0 149.044403 66.0 161.030807 28.0 161.044907 433.0 179.055801 287.0 185.0448 20.0 217.071793 24.0 218.980499 124.0 303.153198 25.0 347.291107 18.0 399.328308 25.0 480.588287 18.0 525.359924 51.0 705.411926 22.0 723.432617 75.0 735.433228 69.0 753.444519 44.0 885.487915 523.0 1047.526245 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339852 PEPMASS=665.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 162.0565 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097181_n:scan:142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339852 SCANS=18313 52.367001 47.0 56.814602 55.0 59.012299 188.0 68.996399 65.0 71.012398 233.0 72.991798 70.0 85.027702 104.0 89.022903 245.0 92.7397 70.0 96.958702 999.0 98.954597 95.0 101.023102 255.0 113.023102 299.0 143.034302 110.0 148.116806 82.0 161.044693 291.0 166.968399 64.0 179.055801 211.0 209.688293 81.0 221.067703 84.0 226.386002 93.0 267.867493 76.0 323.941711 74.0 383.121094 207.0 549.443909 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339853 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:3627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339853 SCANS=18314 52.399101 166.0 58.134701 149.0 59.012798 999.0 59.042099 165.0 59.581299 157.0 62.737202 160.0 62.9408 154.0 71.012901 438.0 73.028503 408.0 76.704597 168.0 77.633003 199.0 78.202003 161.0 84.8843 174.0 85.028397 152.0 87.007797 296.0 96.948997 146.0 96.959099 616.0 101.023499 375.0 108.987801 489.0 112.984802 196.0 113.023399 371.0 118.148804 186.0 123.044197 235.0 134.485703 186.0 136.855804 184.0 138.063797 147.0 152.977798 518.0 204.701096 197.0 221.0923 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339854 PEPMASS=337.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-PHOSPHOGLUCONATE (delta mass: 62.112 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3A_neg:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339854 SCANS=18315 57.033501 130.0 59.012699 278.0 72.991997 129.0 78.958 999.0 83.049202 127.0 85.028397 171.0 96.968498 954.0 99.0439 166.0 111.043999 130.0 112.984596 316.0 113.023399 116.0 121.064598 111.0 123.043999 127.0 125.0597 124.0 137.034607 313.0 137.059799 132.0 161.096405 141.0 177.091003 112.0 179.068497 244.0 189.090302 113.0 189.127808 150.0 195.063507 187.0 198.917801 151.0 205.122803 149.0 218.902802 112.0 220.899796 184.0 221.079102 171.0 223.410599 113.0 231.102097 109.0 231.138504 137.0 233.118103 210.0 238.909607 158.0 239.090607 416.0 241.107895 111.0 249.114807 106.0 251.128098 187.0 275.018005 307.0 277.1091 113.0 277.143799 127.0 293.028503 559.0 293.140289 198.0 295.1185 188.0 295.153992 142.0 300.864105 171.0 311.03949 437.0 319.016907 207.0 320.852997 207.0 321.032715 831.0 337.024414 126.0 337.128387 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339855 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 210.1259 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339855 SCANS=18316 57.033798 290.0 59.012901 689.0 67.8452 152.0 69.344803 152.0 71.012802 628.0 71.049202 235.0 72.992104 953.0 73.028503 929.0 75.007797 704.0 83.049004 265.0 84.741096 143.0 85.028603 524.0 87.007896 936.0 87.0439 255.0 89.023499 375.0 97.028702 516.0 99.006798 256.0 99.044098 237.0 101.023598 381.0 107.0494 237.0 109.028801 329.0 109.065002 253.0 111.044403 512.0 113.023102 430.0 113.059601 294.0 115.0392 213.0 117.018402 266.0 123.044502 326.0 125.023697 221.0 125.059799 318.0 127.039398 303.0 137.060104 530.0 139.039703 268.0 141.054901 451.0 149.059998 203.0 151.076004 340.0 153.054901 388.0 165.090805 218.0 177.092102 230.0 179.070801 369.0 193.0849 230.0 209.117905 229.0 219.1017 269.0 219.917694 536.0 219.944 543.0 247.098907 215.0 303.130402 226.0 367.143799 557.0 403.115509 972.0 403.169586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339856 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 96.0214 Da; putative annotation: N/A; putative formula: C5H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339856 SCANS=18317 54.305698 54.0 57.033699 107.0 59.012798 338.0 60.779099 55.0 61.987301 999.0 62.268398 56.0 63.526001 59.0 65.272301 59.0 71.012901 307.0 75.007797 417.0 75.0121 58.0 85.028503 555.0 87.007896 377.0 88.039497 172.0 89.023697 141.0 90.735199 66.0 99.007797 136.0 109.028503 99.0 115.002701 327.0 129.018402 595.0 129.102097 130.0 132.029694 99.0 139.896393 59.0 141.018494 63.0 157.097305 737.0 158.081604 284.0 159.028793 281.0 182.9729 112.0 183.048904 86.0 183.115601 57.0 187.107697 63.0 201.125107 136.0 213.087906 77.0 222.871506 62.0 227.103806 158.0 229.118805 192.0 247.348099 58.0 250.148804 67.0 270.483307 69.0 273.063904 755.0 273.110291 348.0 273.144012 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339857 PEPMASS=593.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 414.1902 Da; putative annotation: N/A; putative formula: C31H27O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:7214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339857 SCANS=18318 54.105301 287.0 56.948898 299.0 57.632599 308.0 59.012901 835.0 71.0131 734.0 79.702103 321.0 83.914803 310.0 84.205002 305.0 89.023499 785.0 101.023804 999.0 119.034302 630.0 128.034103 561.0 153.091003 398.0 161.045303 494.0 197.045593 966.0 221.420303 603.0 313.703888 334.0 385.184814 395.0 547.236328 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339858 PEPMASS=171.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:5392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339858 SCANS=18319 67.029099 87.0 67.029404 248.0 67.029602 421.0 67.0299 535.0 67.030197 405.0 67.030403 230.0 67.030701 67.0 72.008698 53.0 72.009003 73.0 78.958199 76.0 78.958504 143.0 78.9589 200.0 78.959198 166.0 78.959503 98.0 81.045197 135.0 81.045502 230.0 81.045799 280.0 81.046204 204.0 81.046501 111.0 83.060501 139.0 83.060898 295.0 83.061203 464.0 83.0616 473.0 83.061996 306.0 83.062302 147.0 96.044701 58.0 96.045197 92.0 96.045601 100.0 96.046097 64.0 114.054199 125.0 114.054703 388.0 114.055298 709.0 114.055901 999.0 114.056503 859.0 114.057098 518.0 114.057602 201.0 125.033997 58.0 125.034599 126.0 125.035301 198.0 125.035896 207.0 125.036598 135.0 125.0373 66.0 127.050797 51.0 127.051498 51.0 171.075607 146.0 171.076599 260.0 171.077698 352.0 171.078796 287.0 171.079803 167.0 171.080902 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339859 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 138.0087 Da; putative annotation: N/A; putative formula: C3H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339859 SCANS=18320 59.012299 426.0 71.012199 266.0 72.991402 151.0 73.028 384.0 75.007103 213.0 85.028 323.0 87.043404 106.0 89.022903 182.0 92.926399 143.0 94.923599 216.0 94.979301 145.0 96.958397 299.0 99.007004 131.0 101.022797 188.0 102.9869 137.0 103.038696 190.0 105.0177 146.0 113.022903 211.0 117.017998 156.0 119.0336 999.0 125.022697 90.0 127.001999 256.0 127.024902 121.0 129.018295 162.0 130.9823 139.0 131.033401 120.0 133.0495 366.0 135.029099 129.0 136.938904 125.0 138.969406 118.0 139.001801 166.0 139.049606 94.0 141.017395 155.0 146.960205 202.0 147.028503 234.0 147.065308 129.0 149.044205 170.0 154.915298 109.0 158.977402 199.0 161.0448 105.0 168.997803 89.0 174.953293 336.0 190.942093 109.0 191.054901 455.0 199.008499 152.0 202.947006 105.0 221.066193 244.0 253.093597 89.0 289.068115 113.0 289.093903 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339860 PEPMASS=658.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 489.1639 Da; putative annotation: N/A; putative formula: C27H28N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:16:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339860 SCANS=18321 84.251602 22.0 90.8078 19.0 100.824699 22.0 101.061897 40.0 123.045898 202.0 137.024597 141.0 138.032501 35.0 151.039398 999.0 177.017593 50.0 179.033005 873.0 180.064896 147.0 181.048798 95.0 190.5896 24.0 192.065598 42.0 205.014099 26.0 205.557007 24.0 206.021805 28.0 207.028702 327.0 208.060196 156.0 220.061493 38.0 225.055206 54.0 227.070602 42.0 236.058594 25.0 266.067596 28.0 296.934906 23.0 383.271088 26.0 509.180695 41.0 530.132996 25.0 566.205017 33.0 612.211182 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339861 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339861 SCANS=18322 57.034 440.0 59.013199 999.0 65.317299 207.0 69.034103 445.0 71.013496 527.0 72.992599 500.0 73.029198 438.0 75.008202 539.0 80.964798 558.0 81.034103 443.0 83.049797 421.0 85.028999 575.0 87.008301 524.0 87.412201 217.0 95.049599 442.0 96.959999 239.0 97.029297 329.0 97.065804 472.0 99.044899 453.0 107.049797 390.0 109.066002 254.0 111.044701 589.0 113.023903 319.0 113.0597 318.0 121.0653 495.0 123.0448 539.0 123.081802 362.0 125.023201 249.0 125.060204 417.0 129.057404 217.0 137.060501 410.0 139.075806 555.0 146.4552 405.0 146.4767 487.0 146.486893 336.0 151.076706 377.0 250.572296 273.0 272.628113 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339862 PEPMASS=517.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 368.2178 Da; putative annotation: N/A; putative formula: C17H32N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339862 SCANS=18323 52.448002 125.0 53.6786 183.0 57.0331 218.0 59.012402 999.0 61.6231 144.0 71.012299 686.0 72.9916 633.0 80.245903 211.0 84.747498 163.0 85.028099 637.0 89.023003 887.0 89.347298 157.0 99.007401 194.0 101.0233 318.0 105.030098 153.0 105.054199 228.0 110.048599 145.0 112.9841 189.0 113.023003 186.0 131.033707 340.0 149.044205 257.0 149.081299 203.0 152.048401 164.0 152.083603 188.0 153.091202 309.0 153.546494 196.0 155.259598 191.0 157.086395 346.0 205.123703 325.0 325.050507 199.0 406.811615 174.0 411.223694 223.0 499.178009 347.0 517.183289 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339863 PEPMASS=248.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 67.8829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020211_10:scan:5060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339863 SCANS=18324 85.083298 10.0 103.864197 17.0 112.974197 999.0 121.946297 16.0 153.006699 58.0 155.103195 80.0 163.943405 85.0 165.003296 24.0 181.082199 374.0 203.0457 18.0 204.855804 275.0 221.869797 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339864 PEPMASS=312.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 119.9494 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339864 SCANS=18325 59.0131 235.0 61.897999 55.0 63.063801 61.0 66.851196 58.0 71.0131 67.0 80.682297 69.0 89.024101 73.0 94.980598 67.0 96.959999 963.0 103.0037 999.0 118.942001 161.0 123.834503 64.0 126.722504 62.0 193.0354 514.0 222.952698 403.0 312.986206 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339865 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 206.058 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:3708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339865 SCANS=18326 52.4529 47.0 53.024399 43.0 53.662998 57.0 55.959801 52.0 56.0886 47.0 71.012604 60.0 71.261597 45.0 72.016403 53.0 73.028297 63.0 73.7034 44.0 76.866699 49.0 77.5896 47.0 79.155701 47.0 89.250099 55.0 91.0177 153.0 92.308197 53.0 101.022903 52.0 109.57 56.0 113.023003 66.0 119.012604 365.0 121.028297 297.0 124.731796 50.0 126.210602 51.0 136.023193 49.0 139.9478 51.0 147.007401 144.0 149.023102 467.0 158.616104 50.0 164.0466 363.0 165.017899 83.0 175.002502 476.0 179.070297 63.0 190.026001 826.0 199.087601 58.0 205.049606 999.0 208.037003 93.0 222.070496 72.0 223.060303 470.0 265.631592 61.0 273.973999 55.0 282.481995 68.0 302.583893 59.0 395.995209 58.0 397.4422 55.0 474.667999 52.0 487.989685 53.0 579.990723 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339866 PEPMASS=562.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 383.8435 Da; putative annotation: N/A; putative formula: C8H8O2P8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339866 SCANS=18327 50.799198 171.0 55.327999 187.0 59.013802 569.0 66.875504 204.0 70.223297 200.0 71.013901 409.0 87.008797 227.0 89.024597 891.0 100.327698 208.0 101.024498 487.0 112.207802 208.0 112.985901 999.0 113.024696 282.0 114.762604 181.0 119.0354 276.0 126.7192 219.0 139.388702 207.0 179.056702 409.0 192.170502 198.0 201.614594 169.0 221.197601 419.0 304.133789 246.0 376.104187 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339867 PEPMASS=981.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 670.2133 Da; putative annotation: N/A; putative formula: C42H31N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:8556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339867 SCANS=18328 51.190601 130.0 53.303699 132.0 59.013302 154.0 61.885899 164.0 63.2089 143.0 71.887199 143.0 73.950798 151.0 75.816299 170.0 83.049698 314.0 88.105499 150.0 88.802696 161.0 91.914299 218.0 95.232697 151.0 111.454102 162.0 121.029503 251.0 135.044998 226.0 153.8228 174.0 205.087204 317.0 218.2034 165.0 255.030304 248.0 257.045013 371.0 258.053589 320.0 268.394409 205.0 300.998291 211.0 311.128387 999.0 410.634094 186.0 425.1586 174.0 440.185913 162.0 474.635406 185.0 491.632812 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339868 PEPMASS=1027.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381332-01_C28H38N2O7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-acetic acid, alpha-(3-amino-3-oxopropyl)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo- (delta mass: 514.2726 Da; putative annotation: N/A; putative formula: C26H38N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_GE7_01_8230:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339868 SCANS=18329 85.026497 19.0 113.018898 18.0 136.048996 21.0 173.203003 21.0 175.075897 14.0 176.035507 61.0 176.066101 32.0 186.023102 13.0 190.955093 14.0 197.0242 11.0 223.052002 16.0 245.822906 18.0 247.536499 15.0 252.922195 18.0 260.102295 13.0 262.092102 23.0 262.963013 12.0 294.086609 28.0 296.096191 14.0 297.035309 18.0 298.996399 12.0 346.161011 14.0 384.22699 23.0 394.198212 14.0 433.254486 10.0 439.218506 28.0 441.265411 11.0 452.215912 19.0 468.645599 13.0 469.271698 754.0 470.261688 20.0 508.413086 15.0 513.261902 999.0 514.27002 108.0 714.178406 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339869 PEPMASS=428.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 119.9542 Da; putative annotation: N/A; putative formula: CHN2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339869 SCANS=18330 87.007301 569.0 96.954803 62.0 96.9646 185.0 98.0578 96.0 119.034203 205.0 170.046494 999.0 308.093994 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339870 PEPMASS=487.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 308.1472 Da; putative annotation: N/A; putative formula: C13H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339870 SCANS=18331 53.766201 50.0 54.134701 49.0 55.017502 170.0 56.001301 53.0 59.012299 122.0 62.466 56.0 68.065002 201.0 70.092697 53.0 71.012497 326.0 73.028099 158.0 79.017403 95.0 83.012497 430.0 85.028 202.0 89.023102 927.0 95.0121 55.0 96.9151 81.0 97.028099 180.0 99.007401 376.0 101.023102 239.0 109.028 68.0 113.023201 427.0 114.030998 89.0 115.038803 129.0 125.023399 313.0 139.039093 124.0 143.033707 224.0 157.050095 87.0 157.257996 60.0 161.044693 411.0 172.502502 58.0 175.060699 138.0 189.759003 63.0 189.861099 57.0 190.532806 56.0 201.076004 173.0 203.636902 59.0 291.107513 79.0 301.832214 57.0 305.122498 128.0 349.149597 515.0 363.16629 557.0 441.196106 233.0 487.202606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339871 PEPMASS=655.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 314.1215 Da; putative annotation: N/A; putative formula: C16H20N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-6-456-4-S_IR02__071:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339871 SCANS=18332 59.012299 143.0 71.012398 142.0 82.151497 139.0 89.022697 321.0 97.753197 170.0 113.0233 182.0 156.156799 149.0 179.054398 214.0 206.384705 147.0 223.326706 126.0 235.651901 145.0 313.114502 999.0 341.108612 795.0 350.992889 145.0 613.584229 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339872 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Peucenin (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339872 SCANS=18333 189.018494 357.0 201.018707 594.0 204.042206 13.0 216.988602 10.0 236.032806 10.0 243.065796 41.0 244.074097 49.0 259.097412 999.0 282.980499 12.0 303.087189 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339873 PEPMASS=651.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 340.1157 Da; putative annotation: N/A; putative formula: C16H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339873 SCANS=18334 59.896099 15.0 67.249001 17.0 71.012199 17.0 72.0299 16.0 72.748802 15.0 83.048599 558.0 83.053398 30.0 87.6408 19.0 91.865196 17.0 109.028801 16.0 113.360802 16.0 121.028099 321.0 143.670395 16.0 147.044098 63.0 174.955307 183.0 177.054993 43.0 189.0914 999.0 191.070404 52.0 205.086304 132.0 219.067093 17.0 219.3134 15.0 242.943497 96.0 266.768585 17.0 296.681396 17.0 310.9328 22.0 311.128998 912.0 360.929688 17.0 389.462799 18.0 437.650208 19.0 443.503204 17.0 468.81131 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339874 PEPMASS=437.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 274.1787 Da; putative annotation: N/A; putative formula: C15H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-3-453-3-R_IR02_rerun_355:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339874 SCANS=18335 59.009701 13.0 59.012199 45.0 71.012497 168.0 72.991699 22.0 73.028198 71.0 83.012398 36.0 85.028099 90.0 87.007301 12.0 89.023102 26.0 95.012299 12.0 99.007599 32.0 101.023102 232.0 101.0299 11.0 103.038696 22.0 113.0233 89.0 119.033897 11.0 143.033997 14.0 159.028397 16.0 161.044495 74.0 163.059998 11.0 291.18161 438.0 437.239899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339875 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 54.0097 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0016_MX746106_negBA_25-025:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339875 SCANS=18336 41.002201 275.0 42.000801 103.0 93.033302 154.0 108.051003 332.0 118.027702 732.0 120.047897 268.0 134.059494 185.0 147.031799 387.0 160.036697 67.0 160.042007 408.0 162.053497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339876 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F11:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339876 SCANS=18337 56.7784 94.0 63.152802 84.0 70.973297 92.0 77.470901 91.0 97.029297 98.0 113.090202 91.0 123.009102 183.0 123.0448 121.0 123.082001 133.0 124.348396 114.0 129.853394 107.0 138.032898 137.0 166.027298 624.0 167.036499 131.0 167.071701 129.0 181.050598 999.0 196.037994 289.0 211.061905 271.0 211.098694 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339877 PEPMASS=750.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 571.1685 Da; putative annotation: N/A; putative formula: C41H21N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339877 SCANS=18338 85.029404 85.0 87.008698 16.0 89.0243 465.0 90.034798 43.0 95.013802 54.0 101.0243 292.0 106.0298 19.0 108.045303 16.0 113.024399 393.0 119.035004 363.0 121.029503 999.0 123.045197 107.0 124.040497 13.0 125.024399 31.0 131.035004 49.0 134.024796 492.0 135.045197 132.0 136.040298 12.0 143.035004 110.0 147.029907 23.0 147.045197 12.0 147.917999 12.0 149.045502 50.0 152.035294 627.0 154.050995 40.0 161.045593 223.0 163.0401 102.0 166.050903 17.0 176.0354 105.0 179.056107 336.0 193.050705 34.0 194.045807 49.0 202.078796 137.0 202.100906 14.0 211.061203 19.0 223.061295 21.0 224.0569 13.0 254.066895 20.0 278.066498 15.0 283.082306 34.0 314.088013 36.0 332.098694 65.0 343.212402 23.0 344.215698 14.0 384.108887 54.0 402.119293 235.0 420.129913 93.0 436.124695 30.0 506.145203 240.0 524.155823 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339878 PEPMASS=678.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 337.1498 Da; putative annotation: N/A; putative formula: C13H19N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:12475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339878 SCANS=18339 47.6702 64.0 59.014099 96.0 89.0252 93.0 101.025398 71.0 119.036301 71.0 131.083099 999.0 174.088898 524.0 210.750504 64.0 341.109589 781.0 355.799896 64.0 396.165009 62.0 503.163086 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339879 PEPMASS=359.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 180.1503 Da; putative annotation: N/A; putative formula: C12H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:4469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339879 SCANS=18340 41.996399 73.0 44.9972 73.0 58.002899 73.0 58.834301 73.0 59.010101 451.0 61.985401 73.0 71.008698 219.0 85.028198 146.0 87.001503 146.0 89.018799 999.0 95.007599 146.0 98.028603 62.0 101.0233 219.0 103.031998 62.0 112.029198 62.0 113.028099 146.0 114.516602 62.0 115.082802 62.0 115.206497 62.0 116.925003 62.0 119.033096 409.0 121.023903 73.0 128.032104 146.0 131.013397 73.0 135.057693 73.0 149.027893 73.0 161.045807 146.0 165.020599 73.0 171.076202 73.0 173.000702 73.0 176.049301 73.0 179.058701 364.0 187.103897 146.0 189.019699 73.0 195.062897 73.0 209.117996 73.0 223.1138 73.0 227.098999 73.0 228.070007 146.0 229.024002 62.0 241.102493 73.0 263.172302 291.0 279.200012 146.0 295.131287 62.0 296.0495 62.0 299.14801 73.0 301.164001 73.0 315.139191 73.0 341.204712 146.0 359.216492 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339880 PEPMASS=334.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 158.1061 Da; putative annotation: N/A; putative formula: C7H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:75:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339880 SCANS=18341 92.051399 51.0 116.051903 97.0 128.051102 15.0 129.104004 118.0 130.066696 79.0 132.082306 125.0 142.066101 13.0 144.045197 99.0 146.061096 41.0 148.076797 11.0 158.060196 304.0 162.055405 31.0 174.054306 78.0 176.069901 999.0 186.054306 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339881 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 445.1739 Da; putative annotation: N/A; putative formula: C16H35N3O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F11:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339881 SCANS=18342 59.013302 539.0 59.388901 197.0 71.013199 786.0 73.029099 233.0 74.729599 202.0 85.029297 419.0 89.0242 996.0 90.404404 195.0 98.987396 247.0 149.045898 232.0 153.056396 485.0 180.682404 237.0 186.147003 246.0 301.711792 240.0 371.114899 440.0 375.593597 230.0 419.172913 873.0 444.447906 258.0 551.214783 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339882 PEPMASS=503.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 162.029 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-11-ESIneg_01_30835:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339882 SCANS=18343 133.029205 109.0 135.045807 284.0 135.123901 147.0 160.004395 64.0 161.024704 231.0 161.985504 58.0 162.030197 195.0 162.115097 50.0 162.241699 86.0 179.034607 264.0 221.046204 142.0 281.082306 159.0 284.803009 106.0 323.917786 120.0 341.087891 999.0 341.244507 64.0 341.923889 106.0 342.093506 259.0 344.135498 142.0 344.179108 75.0 443.126495 64.0 461.1716 100.0 500.151611 50.0 503.135498 317.0 503.167786 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339883 PEPMASS=333.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE 1-PHOSPHATE (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:pos_pooled_QC3_20200814192326:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339883 SCANS=18344 53.543701 14.0 53.842499 13.0 60.0093 13.0 67.0504 13.0 70.668297 33.0 76.135399 14.0 78.954803 999.0 79.935097 13.0 92.926498 67.0 94.923401 27.0 96.539497 21.0 96.962303 35.0 96.968697 736.0 110.984497 27.0 124.006798 33.0 138.979202 35.0 152.994995 455.0 167.020096 18.0 170.928406 15.0 171.005707 47.0 196.895294 15.0 241.011597 215.0 259.0224 276.0 273.036713 25.0 278.858185 19.0 319.316803 16.0 333.026794 13.0 333.059296 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339884 PEPMASS=389.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6,7-Dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)(3-fluorophenyl)amine (delta mass: 65.0849 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_76:scan:8670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339884 SCANS=18345 135.910202 42.0 305.102814 817.0 305.108398 262.0 305.408203 110.0 306.108307 525.0 359.14859 999.0 359.151611 195.0 359.154602 859.0 360.148987 525.0 373.151093 339.0 374.17691 246.0 374.902496 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339885 PEPMASS=1207.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1046.5305 Da; putative annotation: N/A; putative formula: C65H70N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339885 SCANS=18346 85.028503 200.0 87.007797 41.0 89.023399 276.0 95.012802 111.0 97.028503 57.0 99.007599 31.0 101.023399 446.0 106.388802 14.0 113.023399 684.0 113.030899 11.0 116.927299 27.0 119.034103 51.0 124.015701 128.0 125.023499 113.0 131.034103 74.0 142.026398 26.0 143.034195 103.0 149.0448 50.0 161.044907 999.0 167.033997 11.0 179.055496 45.0 217.071793 14.0 220.7836 12.0 259.081604 15.0 287.078308 22.0 305.088196 14.0 323.098907 56.0 597.383728 31.0 609.380676 34.0 627.392883 12.0 795.454529 87.0 807.45752 45.0 825.466614 12.0 837.466125 12.0 939.497009 64.0 957.507507 331.0 999.518982 39.0 1101.549683 46.0 1119.561768 63.0 1161.568359 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339886 PEPMASS=1131.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 968.5927 Da; putative annotation: N/A; putative formula: C62H76N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339886 SCANS=18347 54.079201 22.0 55.0182 29.0 57.033798 62.0 59.0103 44.0 59.013199 805.0 62.678699 22.0 69.033997 100.0 69.041702 50.0 71.013397 303.0 72.9925 53.0 73.028999 435.0 81.034203 33.0 83.049698 31.0 85.029198 340.0 86.000702 131.0 87.008499 386.0 87.044899 123.0 89.0242 167.0 99.008698 26.0 99.044998 33.0 101.0243 161.0 103.040001 160.0 109.029297 37.0 113.0243 46.0 115.040199 286.0 119.034798 65.0 122.162498 22.0 127.040001 123.0 131.034897 383.0 141.092102 852.0 143.034897 516.0 145.050598 192.0 159.1026 32.0 163.061203 351.0 169.108597 32.0 169.123306 816.0 187.134094 57.0 205.052399 30.0 205.071594 597.0 218.076996 23.0 247.083298 95.0 291.107086 24.0 311.223206 155.0 370.530914 23.0 391.972504 22.0 451.160706 39.0 451.218414 529.0 479.249298 410.0 586.532715 25.0 621.348877 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339887 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(4-Fluorobenzoyl)-5-amino-1H-indole (delta mass: 58.0256 Da; putative annotation: N/A; putative formula: C3H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339887 SCANS=18348 64.904404 35.0 65.131104 32.0 65.426003 39.0 75.015099 43.0 130.250397 37.0 136.301407 37.0 146.626907 41.0 166.271698 37.0 186.443497 39.0 222.223007 117.0 227.991394 38.0 252.066605 63.0 253.074295 999.0 268.099487 83.0 311.105011 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339888 PEPMASS=166.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339888 SCANS=18349 79.0186 25.0 79.018997 24.0 79.956497 25.0 79.956902 43.0 79.957199 54.0 79.957603 40.0 92.049896 31.0 92.0504 48.0 92.050797 48.0 92.051201 31.0 94.0298 25.0 108.043503 57.0 108.043999 219.0 108.044502 535.0 108.045097 876.0 108.045601 999.0 108.046097 701.0 108.0467 379.0 108.047203 119.0 108.047699 37.0 120.044701 39.0 120.045303 55.0 120.045898 47.0 120.046501 28.0 122.024101 25.0 122.024803 31.0 122.025398 23.0 136.038193 42.0 136.039001 112.0 136.039703 188.0 136.040497 229.0 136.041199 169.0 136.042007 95.0 136.042694 30.0 138.053497 68.0 138.054199 229.0 138.054993 449.0 138.055801 673.0 138.056503 636.0 138.057297 400.0 138.058105 183.0 138.058807 50.0 166.047501 37.0 166.048492 126.0 166.0495 242.0 166.050598 355.0 166.051605 328.0 166.052597 206.0 166.053604 94.0 166.054596 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339889 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 208.0525 Da; putative annotation: N/A; putative formula: C14H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339889 SCANS=18350 89.024399 147.0 101.024498 63.0 113.024498 57.0 119.035103 99.0 131.035004 14.0 143.035095 32.0 147.916901 13.0 149.0457 11.0 151.040207 38.0 161.045593 60.0 179.056198 313.0 202.078796 198.0 250.063599 20.0 265.087097 141.0 277.087006 22.0 295.097595 43.0 325.108185 250.0 343.118896 78.0 371.113495 19.0 389.124298 16.0 505.171295 999.0 505.265015 127.0 551.176514 139.0 551.215515 13.0 551.272278 20.0 551.320374 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339890 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339890 SCANS=18351 50.196899 69.0 52.198399 65.0 53.268002 71.0 57.0336 87.0 57.945801 76.0 59.013 252.0 60.752102 90.0 61.987499 87.0 62.906399 82.0 63.540798 83.0 71.013 181.0 75.008102 999.0 80.537498 74.0 84.446198 74.0 84.745796 83.0 87.615799 99.0 89.024002 352.0 89.097397 86.0 92.855499 95.0 99.0084 227.0 100.022102 79.0 101.024002 514.0 105.019096 215.0 113.024498 107.0 119.034897 396.0 121.801804 77.0 129.019196 939.0 130.0224 89.0 135.360504 84.0 135.673203 86.0 139.536301 85.0 149.457306 98.0 152.286194 85.0 158.545593 91.0 159.029495 121.0 163.996201 88.0 174.393097 97.0 177.040207 415.0 187.7677 86.0 188.151398 95.0 191.056198 238.0 210.4655 99.0 218.399094 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339891 PEPMASS=667.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 498.3719 Da; putative annotation: N/A; putative formula: C33H54O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2F_neg:scan:5241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339891 SCANS=18352 55.4772 15.0 59.0131 22.0 61.987301 51.0 67.265999 15.0 68.994698 248.0 84.008003 29.0 99.924797 29.0 107.429298 17.0 108.020599 35.0 112.984596 362.0 115.920097 35.0 116.927399 37.0 123.044403 78.0 136.015701 391.0 136.027298 16.0 137.019196 33.0 149.060501 15.0 151.028503 17.0 151.039307 999.0 152.042694 82.0 160.015793 45.0 175.039993 57.0 271.227814 30.0 279.269714 44.0 287.782013 18.0 291.978485 17.0 301.215698 47.0 303.279205 29.0 323.259888 26.0 339.327087 305.0 340.329498 48.0 341.270203 19.0 464.975494 24.0 471.384186 17.0 492.511902 20.0 515.37677 50.0 595.495972 52.0 667.418823 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339892 PEPMASS=977.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 748.6777 Da; putative annotation: N/A; putative formula: C41H84N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fl_neg:scan:8184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339892 SCANS=18353 78.957497 999.0 92.219704 179.0 94.279198 127.0 96.967903 151.0 121.3592 119.0 124.877998 136.0 210.584305 125.0 210.998703 254.0 310.983307 131.0 845.635376 248.0 887.656494 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339893 PEPMASS=369.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 176.0835 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339893 SCANS=18354 54.8806 34.0 55.017502 52.0 57.033199 92.0 59.012501 690.0 68.996803 33.0 71.012398 509.0 72.9916 78.0 73.028503 61.0 75.007103 178.0 85.028 691.0 86.659203 37.0 87.007202 181.0 89.023102 161.0 94.979103 86.0 95.012497 135.0 99.007202 289.0 99.0439 81.0 99.594704 40.0 103.002701 51.0 113.022797 359.0 115.002296 48.0 115.038803 47.0 117.018097 58.0 129.018097 73.0 135.043198 49.0 140.522202 41.0 163.039001 798.0 178.048492 72.0 178.062805 999.0 193.086105 335.0 353.8927 41.0 369.12619 56.0 369.22821 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339894 PEPMASS=331.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Glu (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:3676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339894 SCANS=18355 102.055901 597.0 128.036102 999.0 129.1035 627.0 139.093094 186.0 143.117493 141.0 146.039307 143.0 146.045197 167.0 171.150208 387.0 183.110703 213.0 184.099701 374.0 202.108902 813.0 241.120499 275.0 287.150513 367.0 287.162292 468.0 331.145508 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339895 PEPMASS=1069.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 876.1962 Da; putative annotation: N/A; putative formula: C39H40O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339895 SCANS=18356 91.800499 28.0 109.027901 25.0 121.744598 11.0 133.028305 74.0 134.035904 27.0 135.0439 268.0 137.022903 36.0 161.023193 151.0 177.018295 23.0 178.026306 22.0 179.033997 452.0 179.049896 16.0 180.037506 16.0 192.041504 11.0 193.049698 999.0 194.053604 26.0 293.045105 11.0 295.059296 25.0 311.055206 16.0 321.040985 14.0 339.050201 55.0 371.076508 20.0 373.093414 96.0 408.468903 10.0 533.109192 36.0 670.05127 12.0 737.045288 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339896 PEPMASS=685.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 506.3459 Da; putative annotation: N/A; putative formula: C26H50O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339896 SCANS=18357 81.034103 10.0 83.013496 57.0 85.029198 142.0 87.008499 99.0 89.0242 696.0 95.013802 46.0 97.029198 36.0 99.008499 34.0 101.024399 876.0 113.024597 403.0 115.040001 10.0 119.026802 13.0 119.035103 325.0 125.024498 116.0 131.035202 60.0 143.035095 146.0 149.045593 41.0 161.0457 252.0 161.058304 12.0 179.056396 208.0 221.0681 27.0 235.083694 26.0 263.077606 11.0 369.303802 11.0 459.33429 15.0 477.343689 653.0 639.396912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339897 PEPMASS=1151.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 990.5012 Da; putative annotation: N/A; putative formula: C73H66O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339897 SCANS=18358 71.0121 822.0 71.0159 59.0 72.901901 26.0 72.9916 50.0 73.027802 146.0 75.007103 249.0 75.305199 26.0 77.266602 24.0 83.012199 85.0 85.027802 999.0 87.007103 232.0 89.022697 478.0 95.012398 275.0 97.028198 56.0 99.007202 352.0 101.022697 593.0 102.050499 26.0 102.109001 25.0 111.007103 31.0 113.022903 599.0 119.033699 136.0 131.033401 286.0 138.328094 30.0 139.002106 79.0 143.034195 59.0 155.512405 29.0 159.029007 58.0 161.044403 262.0 164.2491 28.0 179.055298 89.0 221.065796 282.0 331.713287 32.0 341.916687 33.0 1105.541382 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339898 PEPMASS=163.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 11.9622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339898 SCANS=18359 55.017601 34.0 57.033298 225.0 58.004601 14.0 59.012501 405.0 69.033302 120.0 71.012497 219.0 71.048798 10.0 72.991798 41.0 73.028198 82.0 75.007401 23.0 81.033302 26.0 83.012497 44.0 83.048897 11.0 85.028198 313.0 87.0075 18.0 87.0438 351.0 89.023003 39.0 97.028503 22.0 99.0075 20.0 99.043999 30.0 101.023102 331.0 103.002403 56.0 103.038597 33.0 113.023102 64.0 115.001999 15.0 115.038696 31.0 117.054199 250.0 119.033501 18.0 131.033798 28.0 133.049194 389.0 145.013 70.0 145.0495 18.0 161.044403 10.0 163.023804 61.0 163.059998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339899 PEPMASS=325.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 146.0585 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339899 SCANS=18360 50.2015 562.0 52.598598 635.0 61.323601 632.0 61.523899 592.0 81.935997 706.0 91.808296 626.0 93.867203 729.0 99.402397 681.0 102.959702 600.0 109.659599 565.0 125.060097 560.0 191.500198 629.0 221.187393 999.0 225.145096 600.0 253.771606 692.0 259.384613 617.0 266.095001 824.0 380.485596 671.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339900 PEPMASS=535.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 356.2192 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339900 SCANS=18361 51.090401 89.0 55.072899 85.0 55.745499 90.0 59.013 723.0 61.9184 91.0 69.488297 104.0 70.157303 115.0 71.0131 999.0 73.028801 166.0 76.749298 103.0 76.966698 127.0 83.013397 139.0 85.029198 446.0 85.7341 102.0 87.008301 120.0 88.387001 110.0 89.0242 303.0 93.847702 113.0 101.0242 884.0 101.4711 112.0 106.419502 113.0 112.985603 207.0 113.024498 403.0 125.024399 158.0 131.034897 923.0 131.6026 109.0 136.362595 118.0 149.660995 123.0 155.856201 117.0 161.045807 424.0 186.151993 127.0 210.028305 121.0 300.094391 113.0 357.228699 611.0 390.806396 120.0 471.6633 120.0 527.524719 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339901 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 252.0999 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339901 SCANS=18362 57.033798 275.0 59.012901 533.0 68.390297 181.0 71.012802 383.0 72.992203 709.0 73.028503 999.0 75.007698 357.0 81.034103 182.0 83.012901 327.0 83.049301 242.0 84.6717 184.0 85.028503 318.0 87.007896 386.0 87.044098 228.0 97.028702 385.0 99.007599 359.0 99.043297 226.0 101.023804 336.0 109.028603 313.0 109.562599 200.0 111.044403 251.0 113.023697 315.0 113.060204 243.0 123.044601 327.0 125.059998 230.0 127.038803 218.0 135.044998 271.0 135.080399 281.0 137.059998 263.0 139.0392 272.0 141.054703 223.0 149.060196 375.0 151.075394 311.0 161.061005 207.0 165.056107 236.0 167.034195 225.0 175.075394 247.0 179.071304 227.0 191.070496 306.0 195.064697 236.0 205.087601 277.0 209.080704 239.0 225.663193 438.0 237.109802 220.0 251.093201 215.0 291.085114 215.0 291.121094 223.0 418.919403 226.0 429.13501 581.0 429.185913 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339902 PEPMASS=527.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.067 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339902 SCANS=18363 59.014198 81.0 71.014198 55.0 72.9935 131.0 73.0298 175.0 83.798302 21.0 85.0298 210.0 87.009102 587.0 95.014397 37.0 96.960503 999.0 97.029999 20.0 98.956596 50.0 99.009003 51.0 101.024902 91.0 103.040901 40.0 110.976402 91.0 113.025002 319.0 115.004204 178.0 126.905899 91.0 129.020203 47.0 131.035599 308.0 133.015701 25.0 157.014603 184.0 175.011093 12.0 175.025604 782.0 193.036194 213.0 193.802994 23.0 217.038498 25.0 218.884399 24.0 224.694397 21.0 287.088501 37.0 291.036407 42.0 351.057709 181.0 428.837891 31.0 447.070312 28.0 527.102173 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339903 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 252.0641 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339903 SCANS=18364 51.215 206.0 57.033401 178.0 59.012402 999.0 59.461102 207.0 60.7132 220.0 71.516197 223.0 72.9916 921.0 73.028397 236.0 85.028198 940.0 87.992699 191.0 89.023003 462.0 98.538399 241.0 101.022903 308.0 113.022903 859.0 118.836899 249.0 193.035507 338.0 208.114899 212.0 269.067413 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339904 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339904 SCANS=18365 53.983501 10.0 59.0135 101.0 63.534599 10.0 71.013702 122.0 72.992798 17.0 73.029099 34.0 75.004204 20.0 75.008598 682.0 75.0131 20.0 78.985802 15.0 85.029404 56.0 87.008598 19.0 89.018898 14.0 89.0243 277.0 101.0243 150.0 113.0243 90.0 119.034698 102.0 129.019501 19.0 131.034607 26.0 143.034897 28.0 147.030197 19.0 149.045197 15.0 156.876907 10.0 161.045105 32.0 179.055893 106.0 189.039703 33.0 221.066498 468.0 309.082794 999.0 309.120087 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339905 PEPMASS=587.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 438.2252 Da; putative annotation: N/A; putative formula: C23H34O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:11620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339905 SCANS=18366 52.840099 121.0 58.886101 118.0 59.013199 999.0 71.013199 415.0 73.0289 200.0 73.193298 135.0 77.290703 154.0 79.499199 141.0 80.8722 143.0 87.076797 153.0 89.024002 255.0 91.912102 306.0 91.914803 374.0 101.0242 529.0 112.985603 681.0 113.0242 370.0 118.562698 141.0 124.799599 171.0 130.438904 187.0 136.862503 161.0 138.345093 160.0 149.045395 200.0 157.405502 168.0 161.045197 186.0 162.651703 160.0 174.873993 169.0 180.704498 175.0 248.9608 164.0 249.110794 486.0 255.281693 148.0 289.181091 578.0 293.321411 160.0 300.710114 173.0 300.998413 355.0 315.373199 186.0 359.468903 170.0 416.973114 193.0 503.626801 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339906 PEPMASS=587.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 408.2139 Da; putative annotation: N/A; putative formula: C26H34P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:11504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339906 SCANS=18367 51.1306 65.0 53.827202 72.0 55.1572 77.0 59.013 999.0 69.601402 78.0 71.0131 210.0 71.817703 91.0 73.028801 203.0 73.635803 79.0 85.065598 115.0 89.023903 201.0 90.587997 81.0 101.0242 403.0 105.010498 97.0 108.577904 91.0 112.985397 485.0 113.024498 266.0 113.060898 83.0 119.035004 144.0 125.097099 131.0 139.0401 110.0 146.544998 96.0 161.045502 226.0 163.252808 96.0 167.483704 93.0 172.513702 91.0 180.973206 96.0 187.097595 90.0 195.359802 79.0 215.588303 103.0 247.814804 107.0 250.173798 89.0 274.260101 101.0 376.102112 92.0 380.705597 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339907 PEPMASS=274.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 125.9414 Da; putative annotation: N/A; putative formula: C4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339907 SCANS=18368 51.549702 207.0 59.0131 636.0 61.248199 223.0 66.860001 249.0 67.547997 205.0 70.260399 208.0 71.0131 558.0 73.028397 303.0 78.353203 226.0 85.028503 303.0 89.023598 346.0 100.9328 329.0 101.023598 260.0 115.003403 309.0 115.919899 999.0 116.927597 560.0 128.023499 215.0 130.087097 281.0 131.034393 259.0 157.098007 405.0 221.808304 196.0 275.073395 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339908 PEPMASS=533.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 190.1355 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339908 SCANS=18369 50.0882 48.0 53.725101 50.0 55.404099 46.0 55.932899 51.0 57.645802 58.0 58.076698 53.0 59.0117 69.0 59.0131 807.0 71.0131 307.0 74.175301 62.0 82.056 65.0 89.023903 520.0 91.097504 57.0 91.913902 190.0 92.721703 75.0 99.044701 67.0 101.024101 156.0 101.060501 346.0 113.0243 102.0 115.076202 524.0 116.079697 75.0 117.881401 60.0 118.110298 63.0 119.034698 191.0 131.0345 66.0 135.045105 60.0 154.516403 62.0 155.709 61.0 165.128494 98.0 169.014008 85.0 179.056198 124.0 184.041702 79.0 191.226593 62.0 194.424698 61.0 201.935104 70.0 207.139206 275.0 209.118195 443.0 225.149597 115.0 251.129395 103.0 260.484894 71.0 269.107788 79.0 269.139404 999.0 270.142792 169.0 315.166504 77.0 333.06369 71.0 366.485413 59.0 375.012787 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339909 PEPMASS=535.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.2916 Da; putative annotation: N/A; putative formula: C21H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:12682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339909 SCANS=18370 50.757401 124.0 51.1143 134.0 51.276798 146.0 52.780899 144.0 54.277302 153.0 59.013 482.0 61.987499 340.0 63.246498 165.0 63.253799 140.0 69.5681 151.0 71.0131 977.0 71.717499 207.0 72.450401 140.0 78.698402 147.0 81.268097 179.0 85.028999 388.0 87.008102 195.0 88.667999 160.0 89.024002 318.0 91.912498 164.0 101.024002 999.0 109.997498 184.0 112.985497 506.0 113.0243 541.0 125.0243 231.0 125.799599 168.0 129.555603 175.0 131.174606 165.0 132.093506 169.0 141.634506 181.0 143.953598 189.0 159.029602 263.0 161.045502 344.0 180.973694 216.0 211.250397 160.0 233.486694 189.0 295.497498 177.0 310.680115 191.0 357.212799 176.0 361.952606 191.0 401.0242 203.0 491.358887 493.0 521.088013 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339910 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 182.0737 Da; putative annotation: N/A; putative formula: C6H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339910 SCANS=18371 57.033501 294.0 59.012699 686.0 71.012802 284.0 72.992203 718.0 73.028503 897.0 75.007797 365.0 81.033699 201.0 83.012901 238.0 85.028198 289.0 87.007698 526.0 93.033997 208.0 95.049004 234.0 97.028397 518.0 99.007698 340.0 99.0439 312.0 101.0233 339.0 109.028702 275.0 111.044296 355.0 112.985199 186.0 113.023499 321.0 113.059601 203.0 115.038803 171.0 115.919502 186.0 116.927597 371.0 121.065498 173.0 123.0439 370.0 124.0392 194.0 125.023903 318.0 127.0401 223.0 129.018494 218.0 135.044907 213.0 137.059906 327.0 139.0392 300.0 149.059998 261.0 160.8414 295.0 161.059998 243.0 163.075394 219.0 165.055405 226.0 177.091995 179.0 179.070602 217.0 185.096497 224.0 191.070694 191.0 199.075897 222.0 207.064194 208.0 215.107101 175.0 219.847107 299.0 219.872101 834.0 303.152588 172.0 447.170197 239.0 523.177124 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339911 PEPMASS=539.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 198.0315 Da; putative annotation: N/A; putative formula: C12H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_82:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339911 SCANS=18372 101.027298 306.0 149.050705 246.0 161.042801 182.0 161.042801 208.0 161.042801 295.0 161.0448 293.0 161.046799 227.0 161.046799 999.0 161.048798 321.0 179.053497 197.0 179.055603 184.0 179.055603 419.0 179.057693 357.0 179.057693 381.0 179.057693 425.0 196.026901 235.0 221.064697 211.0 221.067001 195.0 221.067001 328.0 221.069397 201.0 221.069397 240.0 221.069397 249.0 221.069397 271.0 221.071793 282.0 263.065613 205.0 263.078491 210.0 263.078491 259.0 281.077515 225.0 281.08551 184.0 281.09079 233.0 341.093506 217.0 341.108185 200.0 341.117004 243.0 341.117004 246.0 341.117004 323.0 383.105713 278.0 383.118103 187.0 383.118103 300.0 383.118103 477.0 383.121307 182.0 383.121307 327.0 383.121307 415.0 383.12439 193.0 383.12439 285.0 383.12439 355.0 425.132507 179.0 427.140015 187.0 539.13739 195.0 539.141113 203.0 539.144775 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339912 PEPMASS=432.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 129.041 Da; putative annotation: N/A; putative formula: CH3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339912 SCANS=18373 96.010101 192.0 98.021896 139.0 102.058098 57.0 128.036194 752.0 146.046204 573.0 146.062103 102.0 182.057999 151.0 267.062195 92.0 275.083801 372.0 414.114197 999.0 432.122894 175.0 432.138885 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339913 PEPMASS=663.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 502.2264 Da; putative annotation: N/A; putative formula: C26H30N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339913 SCANS=18374 55.017601 182.0 59.012501 173.0 69.033302 81.0 71.012497 776.0 73.028099 645.0 79.017502 288.0 81.033203 57.0 83.012497 572.0 85.028198 187.0 85.999603 74.0 87.007797 56.0 87.0438 67.0 89.023102 441.0 95.012703 173.0 97.028198 413.0 99.007401 532.0 101.023102 809.0 109.028297 108.0 113.023003 323.0 114.031303 58.0 115.038902 254.0 117.054901 104.0 124.0159 52.0 125.0233 396.0 127.039101 57.0 139.038895 137.0 143.033997 194.0 157.050293 58.0 161.044601 999.0 161.057907 49.0 175.060394 357.0 219.086807 194.0 249.098999 91.0 293.125488 76.0 305.125397 92.0 307.140411 96.0 349.151489 65.0 363.168091 89.0 423.18869 53.0 437.203613 47.0 441.198792 116.0 455.215393 56.0 481.194397 73.0 483.205597 110.0 497.226715 95.0 525.217773 289.0 539.235107 428.0 557.245422 107.0 617.265625 316.0 663.2724 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339914 PEPMASS=274.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 185.9517 Da; putative annotation: N/A; putative formula: H2N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339914 SCANS=18375 58.0051 127.0 58.005501 178.0 58.005901 144.0 59.0126 285.0 59.013 477.0 59.0135 557.0 59.013901 395.0 59.014301 214.0 71.012199 286.0 71.012802 623.0 71.013298 980.0 71.013901 999.0 71.014503 647.0 71.014999 313.0 72.991898 229.0 72.9925 370.0 72.993103 413.0 72.993698 289.0 72.994301 157.0 89.022499 167.0 89.0233 373.0 89.024101 592.0 89.024902 609.0 89.025597 393.0 89.026398 185.0 101.022697 200.0 101.023598 345.0 101.024597 430.0 101.025497 318.0 101.026497 177.0 149.041306 117.0 149.042999 247.0 149.044693 387.0 149.046494 396.0 149.048203 254.0 149.049896 120.0 206.982697 115.0 206.985504 231.0 206.988403 340.0 206.991196 296.0 206.994003 175.0 248.990005 117.0 248.993698 188.0 248.997498 204.0 249.001205 135.0 274.96759 155.0 274.971893 269.0 274.976196 330.0 274.980591 243.0 274.984894 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339915 PEPMASS=383.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 218.0596 Da; putative annotation: N/A; putative formula: C13H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339915 SCANS=18376 57.033901 32.0 59.013199 77.0 71.013298 104.0 75.008301 126.0 78.958603 40.0 85.009903 75.0 85.029198 115.0 87.0084 63.0 88.040001 62.0 89.0242 123.0 96.969398 102.0 99.008598 51.0 99.056297 25.0 100.040298 54.0 101.004997 28.0 101.0243 191.0 105.019203 31.0 110.985199 69.0 111.008797 30.0 113.024399 52.0 115.020798 39.0 119.035004 118.0 129.019394 276.0 131.082596 514.0 143.015701 81.0 145.031403 60.0 147.029999 80.0 157.031204 26.0 157.098206 41.0 159.029404 29.0 160.061707 29.0 165.040405 999.0 166.044098 72.0 173.026199 132.0 174.088303 304.0 190.040405 67.0 191.036804 486.0 192.040298 31.0 195.050903 144.0 201.087997 197.0 203.036804 65.0 207.0513 22.0 217.052094 75.0 221.046997 89.0 262.06189 43.0 263.057892 187.0 273.109314 134.0 293.068512 121.0 382.105286 90.0 383.100189 748.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339916 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 300.1365 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339916 SCANS=18377 57.033699 280.0 59.012798 906.0 69.033798 221.0 71.012802 245.0 72.992203 888.0 73.028503 999.0 75.007797 438.0 83.049301 215.0 85.028603 443.0 87.007896 490.0 87.044296 214.0 95.0494 236.0 97.028603 471.0 99.008102 338.0 99.044197 440.0 101.023697 332.0 107.049202 319.0 109.028603 246.0 111.044296 319.0 113.023804 354.0 113.059998 218.0 115.039497 214.0 121.064903 248.0 123.044197 292.0 125.0242 275.0 125.059799 213.0 135.044296 250.0 137.060699 236.0 139.039597 317.0 147.081299 283.0 149.060104 307.0 151.039703 243.0 161.060196 233.0 171.080597 263.0 175.075699 231.0 211.112701 233.0 213.092697 218.0 218.810394 493.0 218.837006 593.0 229.086304 243.0 247.097 220.0 271.135895 233.0 281.117706 215.0 287.129089 233.0 299.130005 255.0 303.154785 320.0 315.125092 302.0 343.155914 271.0 419.180511 221.0 463.165802 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339917 PEPMASS=701.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 508.1676 Da; putative annotation: N/A; putative formula: C28H32N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339917 SCANS=18378 51.373199 12.0 53.6012 13.0 60.068001 15.0 60.5154 15.0 60.683998 14.0 70.070099 15.0 71.012703 58.0 71.927803 13.0 71.964104 14.0 77.696899 14.0 82.1567 13.0 87.709198 14.0 97.2332 15.0 104.380898 14.0 109.566498 14.0 115.002602 38.0 119.718903 16.0 121.028198 26.0 121.277802 13.0 122.036102 24.0 123.727798 14.0 125.6483 15.0 133.028793 66.0 134.036499 490.0 137.023605 53.0 149.0233 45.0 149.059692 122.0 150.031097 124.0 165.054596 124.0 178.026398 314.0 190.928406 15.0 193.049698 999.0 195.065994 32.0 200.618896 16.0 207.065598 18.0 232.184402 16.0 305.928894 14.0 346.656586 14.0 380.637512 17.0 433.163513 23.0 448.212891 17.0 452.543701 15.0 486.630402 15.0 609.971375 16.0 681.100281 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339918 PEPMASS=773.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 592.3632 Da; putative annotation: N/A; putative formula: C35H44N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339918 SCANS=18379 53.760399 38.0 55.017601 36.0 56.560001 31.0 59.012901 309.0 60.7962 34.0 62.552101 34.0 62.695202 46.0 67.143402 34.0 71.012901 133.0 73.028702 256.0 83.013199 42.0 85.028603 64.0 89.023598 118.0 97.028603 122.0 101.023499 999.0 103.039299 73.0 103.574203 34.0 113.023697 131.0 115.039299 86.0 115.0755 394.0 124.641998 43.0 125.023697 42.0 131.034607 45.0 138.552902 33.0 143.034302 166.0 145.787094 39.0 160.004395 39.0 160.555099 48.0 161.045105 341.0 163.060699 229.0 169.711899 34.0 175.779495 35.0 179.055695 65.0 205.071503 161.0 247.081604 193.0 251.891602 36.0 303.487091 72.0 303.51239 127.0 419.845886 42.0 443.537415 43.0 446.111389 42.0 600.611206 39.0 629.353516 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339919 PEPMASS=431.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Myricanol (delta mass: 74.0446 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:2887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339919 SCANS=18380 88.040703 69.0 89.0252 63.0 114.017998 27.0 115.052002 137.0 119.050903 21.0 128.033005 14.0 130.082108 15.0 139.082199 23.0 154.018204 32.0 157.136795 56.0 158.064301 32.0 167.031006 25.0 171.045105 33.0 172.072906 17.0 181.1035 21.0 183.112305 60.0 186.121201 17.0 199.113205 27.0 201.128693 95.0 214.155701 98.0 224.145004 14.0 227.100693 29.0 232.974197 44.0 258.13681 36.0 267.093994 10.0 268.128387 52.0 270.14859 42.0 271.066803 11.0 271.16861 95.0 298.139313 44.0 305.077911 11.0 313.189911 34.0 315.067291 45.0 315.171295 34.0 316.167999 23.0 340.998108 24.0 341.115387 59.0 343.143005 53.0 343.200104 12.0 351.174591 132.0 357.177002 999.0 369.118011 12.0 369.17981 123.0 383.190186 37.0 387.193909 452.0 395.149811 76.0 401.207001 96.0 431.09201 53.0 431.154999 13.0 431.213287 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339920 PEPMASS=369.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 176.0697 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:14_Schmitt_Kopplin_A15M_Neg_MS2_2_28_07_2021:scan:134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339920 SCANS=18381 59.012699 333.0 59.0135 333.0 59.014198 333.0 72.994102 666.0 73.028099 333.0 85.027901 333.0 87.008698 333.0 89.026703 500.0 96.959 333.0 101.025902 500.0 113.023903 999.0 113.0261 666.0 133.070297 166.0 137.059601 166.0 139.001694 166.0 139.041397 166.0 140.068497 166.0 143.034302 166.0 149.077896 166.0 152.011398 166.0 152.089401 166.0 153.995499 166.0 154.042404 166.0 156.032104 166.0 157.047104 166.0 157.065002 166.0 157.066193 166.0 157.099503 166.0 158.148697 166.0 159.067596 166.0 159.875504 166.0 160.852402 166.0 161.045303 333.0 161.049194 333.0 175.023697 333.0 179.056 666.0 189.038895 333.0 191.053406 333.0 193.071396 500.0 193.082703 333.0 219.111496 333.0 245.084503 333.0 323.099915 999.0 323.105408 333.0 333.119598 333.0 369.082397 333.0 369.098114 500.0 369.104004 999.0 369.10791 832.0 369.176514 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339921 PEPMASS=524.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 345.2145 Da; putative annotation: N/A; putative formula: C21H33NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E7:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339921 SCANS=18382 56.514702 150.0 57.8027 145.0 59.0131 415.0 59.0928 162.0 62.150398 183.0 66.306999 165.0 67.515701 142.0 71.0131 646.0 73.028999 299.0 79.762497 154.0 85.029198 298.0 89.024002 261.0 101.0243 999.0 113.0243 395.0 161.046005 340.0 231.184998 201.0 338.775208 206.0 397.756409 187.0 432.217712 217.0 480.023407 220.0 481.263397 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339922 PEPMASS=727.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 548.3351 Da; putative annotation: N/A; putative formula: C31H48O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339922 SCANS=18383 55.383598 88.0 59.012199 728.0 60.129002 93.0 62.780201 120.0 65.416603 99.0 71.012199 671.0 73.027901 277.0 89.022903 568.0 99.007599 204.0 101.022903 999.0 112.984299 133.0 113.023201 611.0 119.033203 139.0 161.044998 274.0 173.116501 152.0 208.970596 122.0 663.375488 629.0 681.385925 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339923 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 160.1827 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339923 SCANS=18384 59.013699 111.0 81.0345 581.0 83.013802 216.0 93.0345 213.0 95.050201 478.0 97.029503 241.0 99.045197 331.0 99.081497 281.0 107.037598 166.0 108.021599 87.0 113.097298 90.0 119.050301 556.0 121.029503 570.0 122.037399 103.0 123.045097 330.0 124.016502 108.0 125.024498 454.0 125.097198 106.0 127.112801 145.0 129.092102 204.0 135.045197 300.0 136.052994 93.0 137.024399 177.0 138.032303 103.0 139.112793 95.0 157.087097 205.0 161.060699 86.0 164.047897 149.0 165.019302 446.0 166.0271 170.0 167.035004 999.0 171.1026 163.0 173.061005 95.0 179.035004 599.0 180.042892 482.0 185.118393 104.0 188.047897 572.0 199.134201 95.0 201.113297 149.0 202.078796 954.0 202.095993 155.0 202.100494 114.0 203.071396 214.0 222.113602 94.0 223.061295 146.0 223.116898 138.0 283.191895 99.0 285.076996 168.0 285.113312 106.0 311.222992 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339924 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 277.1412 Da; putative annotation: N/A; putative formula: C16H24NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339924 SCANS=18385 53.247898 16.0 59.014 14.0 72.192398 12.0 72.993103 12.0 73.0298 25.0 73.766899 11.0 76.1157 11.0 78.919098 15.0 101.024597 13.0 153.231293 12.0 153.239304 11.0 183.9431 10.0 202.078705 999.0 203.082397 143.0 316.98291 22.0 359.186798 16.0 359.223602 12.0 391.211395 13.0 403.177887 23.0 403.211914 23.0 403.245911 11.0 415.138 11.0 435.2052 15.0 435.237915 32.0 443.170807 11.0 447.167694 25.0 447.201813 46.0 478.798706 18.0 479.188812 109.0 479.226593 236.0 479.264404 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339925 PEPMASS=487.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Glu (delta mass: 228.0936 Da; putative annotation: N/A; putative formula: C10H16N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339925 SCANS=18386 82.028297 25.0 96.0075 13.0 96.958298 43.0 112.038902 11.0 127.049599 45.0 128.033798 667.0 130.0858 255.0 141.101898 40.0 166.086594 13.0 169.097198 14.0 171.149307 12.0 179.117706 12.0 180.102203 37.0 187.108398 11.0 195.112793 10.0 197.128693 422.0 222.124298 28.0 227.084793 10.0 240.134293 26.0 241.119003 999.0 245.097198 11.0 258.145996 40.0 259.1297 79.0 268.204895 10.0 452.223114 18.0 469.231903 17.0 487.161407 22.0 487.224487 76.0 487.304596 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339926 PEPMASS=274.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 69.9698 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339926 SCANS=18387 51.0938 14.0 62.125702 14.0 65.887604 15.0 93.032997 29.0 105.538902 15.0 112.173103 17.0 118.4198 15.0 157.052399 340.0 158.060303 565.0 172.760696 24.0 184.214493 17.0 186.055405 999.0 225.286499 16.0 230.045502 125.0 230.082504 32.0 274.033997 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339927 PEPMASS=302.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339927 SCANS=18388 50.915199 102.0 57.821201 113.0 59.012501 290.0 71.012398 276.0 77.764397 119.0 85.028 295.0 88.943199 121.0 95.012802 163.0 99.007103 294.0 113.022598 253.0 126.026802 177.0 126.054703 999.0 128.035706 143.0 146.105103 129.0 161.184906 132.0 182.040604 175.0 233.147903 139.0 248.785904 126.0 302.088898 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339928 PEPMASS=625.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 314.1528 Da; putative annotation: N/A; putative formula: C20H26O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339928 SCANS=18389 57.9701 24.0 58.365101 24.0 59.013199 36.0 59.560501 23.0 61.5741 25.0 65.348999 23.0 69.221001 25.0 69.555099 29.0 76.8405 27.0 78.958801 147.0 79.653297 24.0 81.372902 25.0 83.050003 164.0 83.052002 25.0 87.082901 25.0 91.084297 25.0 91.913803 49.0 93.077904 29.0 93.441902 28.0 94.441002 23.0 99.355797 25.0 111.137901 24.0 112.985703 34.0 121.029602 95.0 123.646599 28.0 138.161804 28.0 147.045898 30.0 150.614807 30.0 157.099899 29.0 189.092194 278.0 190.095901 74.0 197.077393 29.0 206.089905 36.0 217.725204 29.0 224.431305 30.0 258.019897 33.0 285.040894 42.0 311.128906 999.0 311.147003 45.0 312.131989 597.0 313.117706 36.0 313.145294 751.0 314.148102 120.0 315.050812 90.0 343.211609 56.0 368.233307 34.0 368.633606 31.0 396.210205 29.0 419.109314 31.0 444.354492 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339929 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 190.0382 Da; putative annotation: N/A; putative formula: C2H6N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339929 SCANS=18390 57.034401 153.0 59.013699 633.0 69.034698 142.0 71.014 590.0 72.993202 501.0 73.029701 285.0 75.008904 146.0 83.014 282.0 85.029602 592.0 87.008904 813.0 89.024597 149.0 95.014099 139.0 96.960197 330.0 97.029503 243.0 99.008904 274.0 100.040604 277.0 101.024498 345.0 103.003899 200.0 110.024803 135.0 111.008797 273.0 111.045403 147.0 112.040497 420.0 113.024498 696.0 117.019302 147.0 123.045303 147.0 124.040497 219.0 126.056297 134.0 127.040001 337.0 128.035202 138.0 129.019394 245.0 138.056305 272.0 161.097305 181.0 187.113098 231.0 189.040894 200.0 205.087097 135.0 216.079803 171.0 231.102402 196.0 231.114304 220.0 232.097504 152.0 249.111694 157.0 249.125504 161.0 275.105591 237.0 293.101898 137.0 293.115387 205.0 337.093109 301.0 337.105591 213.0 337.14209 163.0 381.086304 999.0 381.122498 742.0 381.160309 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339930 PEPMASS=375.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 242.0949 Da; putative annotation: N/A; putative formula: C8H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_025:scan:3379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339930 SCANS=18391 55.018002 236.0 57.033501 979.0 59.012798 999.0 71.049797 268.0 72.992104 243.0 73.028603 467.0 80.964996 254.0 83.049004 249.0 85.028603 517.0 87.007797 345.0 87.044601 243.0 95.0494 410.0 95.062599 184.0 97.028999 228.0 109.065002 326.0 111.078697 220.0 115.039001 228.0 121.064102 252.0 123.079102 306.0 149.094101 227.0 163.074707 273.0 163.108002 237.0 177.093903 229.0 178.251495 495.0 184.480392 203.0 215.141205 227.0 227.141098 226.0 243.1763 666.0 259.172089 247.0 269.15329 290.0 287.160889 634.0 331.164612 740.0 375.161896 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339931 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 296.0894 Da; putative annotation: N/A; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339931 SCANS=18392 69.0345 27.0 71.013802 248.0 73.029404 133.0 75.008698 30.0 81.034698 20.0 83.013802 33.0 85.029503 106.0 87.008904 20.0 88.987999 86.0 89.024399 192.0 97.029503 87.0 99.009003 26.0 101.024399 297.0 103.0401 185.0 108.021698 213.0 113.024498 81.0 119.035004 141.0 121.029602 23.0 123.045197 217.0 125.024498 335.0 127.040298 26.0 131.035004 22.0 131.071396 57.0 143.035095 38.0 145.050705 79.0 147.906998 25.0 147.916504 37.0 147.9263 31.0 151.040207 76.0 161.0457 49.0 163.061203 528.0 165.055603 20.0 173.5 20.0 179.056198 27.0 202.078796 428.0 202.095901 114.0 202.100693 57.0 205.072296 34.0 247.082397 65.0 269.103088 53.0 289.092987 43.0 307.103485 999.0 413.182312 48.0 431.130707 53.0 431.156097 324.0 431.191986 18.0 431.22821 52.0 477.158997 43.0 477.1922 34.0 477.233093 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339932 PEPMASS=1112.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 919.0004 Da; putative annotation: N/A; putative formula: C65H126N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:3989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339932 SCANS=18393 95.015602 106.0 101.022499 102.0 103.005699 166.0 113.0252 811.0 119.036003 96.0 131.036606 111.0 149.048004 111.0 157.014496 94.0 161.046494 542.0 161.219894 52.0 161.459503 57.0 163.025101 91.0 179.057007 201.0 188.892395 54.0 193.037598 809.0 193.870804 52.0 205.073395 69.0 210.084106 99.0 263.076691 57.0 455.316498 445.0 456.115204 55.0 456.317902 274.0 457.331696 82.0 497.325806 72.0 695.361816 81.0 733.394775 96.0 733.424011 84.0 811.244385 74.0 971.4552 255.0 972.447083 149.0 972.53418 57.0 973.03479 54.0 973.494629 59.0 1073.474121 67.0 1074.490356 62.0 1088.50769 96.0 1103.061646 64.0 1103.124756 54.0 1103.492432 999.0 1103.824829 52.0 1104.401367 87.0 1104.489868 514.0 1105.501953 107.0 1106.066284 92.0 1106.497803 84.0 1107.48645 99.0 1108.541992 54.0 1111.505249 243.0 1112.002686 269.0 1112.51416 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339933 PEPMASS=431.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339933 SCANS=18394 71.013802 151.0 73.029503 40.0 85.029503 58.0 87.008598 27.0 89.024399 245.0 101.024498 171.0 109.029503 26.0 113.024399 114.0 119.035103 182.0 125.024597 49.0 133.029694 51.0 135.045395 41.0 137.024506 108.0 143.035294 55.0 147.898102 28.0 147.906097 43.0 147.917206 56.0 147.925797 73.0 147.935303 59.0 149.024994 36.0 150.032593 50.0 153.092102 78.0 161.024399 129.0 161.045593 188.0 165.019501 103.0 173.498901 55.0 175.040695 33.0 176.047897 42.0 179.035797 40.0 179.056107 209.0 202.078796 999.0 202.095901 208.0 202.100693 151.0 202.107605 53.0 205.123703 43.0 223.097702 142.0 223.133804 86.0 268.037689 71.0 269.045685 32.0 287.056396 60.0 288.06369 54.0 385.129211 47.0 385.186798 246.0 385.223114 128.0 431.1008 49.0 431.134796 132.0 431.16861 51.0 431.198792 43.0 431.22879 121.0 431.259094 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339934 PEPMASS=1087.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 926.488 Da; putative annotation: N/A; putative formula: C61H70N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339934 SCANS=18395 83.012497 96.0 85.028603 258.0 87.007301 55.0 89.023399 999.0 95.013 47.0 97.028297 68.0 97.858398 48.0 101.016701 58.0 101.023499 699.0 109.621696 54.0 112.014999 49.0 113.023499 566.0 119.033699 110.0 124.015198 268.0 125.023201 180.0 131.033905 114.0 143.033798 90.0 149.044693 69.0 161.044907 682.0 198.631393 46.0 225.126801 115.0 276.127686 70.0 408.5047 51.0 651.384888 75.0 837.472778 56.0 885.420227 54.0 896.01178 57.0 999.514893 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339935 PEPMASS=641.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 300.2099 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ52_neg_1:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339935 SCANS=18396 57.0336 999.0 59.012901 706.0 62.054901 110.0 63.086102 112.0 71.012802 340.0 75.972504 113.0 85.028099 152.0 89.023399 346.0 96.951797 113.0 96.959099 515.0 99.044098 470.0 101.023102 747.0 113.023201 247.0 125.023102 129.0 126.904297 688.0 143.848206 130.0 148.085495 121.0 161.044495 404.0 174.119003 136.0 191.723495 111.0 207.100403 105.0 218.1185 542.0 218.146103 574.0 273.222809 671.0 295.017212 107.0 299.200287 134.0 303.164612 218.0 317.211914 523.0 343.802307 141.0 354.730896 122.0 414.247711 142.0 455.655609 112.0 479.265594 252.0 641.317688 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339936 PEPMASS=547.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 422.4152 Da; putative annotation: N/A; putative formula: C27H55N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:7007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339936 SCANS=18397 55.939098 14.0 57.034901 32.0 60.826801 35.0 65.003502 149.0 81.035004 27.0 83.014198 62.0 88.0746 11.0 89.004997 11.0 96.0578 12.0 125.025002 999.0 125.041901 18.0 179.195999 12.0 191.038193 29.0 437.434387 53.0 463.412109 14.0 503.448792 253.0 505.4328 32.0 547.250122 83.0 547.333313 19.0 547.439209 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339937 PEPMASS=842.671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 663.6147 Da; putative annotation: N/A; putative formula: C46H81NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339937 SCANS=18398 52.540501 229.0 59.012199 983.0 59.336399 215.0 62.169201 218.0 69.712601 231.0 71.012299 367.0 89.022903 999.0 101.022598 464.0 105.819901 242.0 112.662102 264.0 119.033699 622.0 125.033897 286.0 145.542603 266.0 160.019302 331.0 179.054993 438.0 182.490601 257.0 187.433502 277.0 187.455902 272.0 438.396301 909.0 793.838623 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339938 PEPMASS=583.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 458.2571 Da; putative annotation: N/A; putative formula: C22H42N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:741_1mgmL_neg:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339938 SCANS=18399 57.0336 18.0 81.0336 375.0 83.012802 11.0 125.015503 16.0 125.023399 999.0 222.247604 27.0 539.294373 12.0 583.28418 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339939 PEPMASS=311.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 107.0498 Da; putative annotation: N/A; putative formula: C5H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC7:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339939 SCANS=18400 59.012199 52.0 71.012299 15.0 89.022797 20.0 100.002296 14.0 112.002502 15.0 132.044205 75.0 144.044098 157.0 160.0755 35.0 166.005402 29.0 168.002304 15.0 204.065903 999.0 238.027206 79.0 239.030106 32.0 240.024506 49.0 274.093414 18.0 276.099091 266.0 279.018494 16.0 310.061401 15.0 311.093811 10.0 311.118011 69.0 311.169708 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339940 PEPMASS=443.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 264.0877 Da; putative annotation: N/A; putative formula: C9H17N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:4833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339940 SCANS=18401 57.034 333.0 59.012199 999.0 61.455299 285.0 61.987499 285.0 71.016701 666.0 73.0299 333.0 73.7257 285.0 78.629097 285.0 83.012802 333.0 85.027496 285.0 89.028603 666.0 97.024101 333.0 100.7145 285.0 101.020798 999.0 113.028099 666.0 114.488098 285.0 114.8312 285.0 115.043602 333.0 119.032997 333.0 125.026703 285.0 131.038803 285.0 141.014297 285.0 142.049194 333.0 143.032394 285.0 149.056305 285.0 153.014801 285.0 159.003799 285.0 161.050095 999.0 179.060898 999.0 214.951797 285.0 220.918503 285.0 230.986206 666.0 255.240402 285.0 262.988312 666.0 264.081085 285.0 270.010803 285.0 279.000702 285.0 281.006714 285.0 294.019287 285.0 297.126404 285.0 300.944397 285.0 323.261108 285.0 328.976501 285.0 334.970795 285.0 341.011414 285.0 342.900787 333.0 346.007294 285.0 383.309296 285.0 399.172791 285.0 407.039398 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339941 PEPMASS=474.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 305.0419 Da; putative annotation: N/A; putative formula: C10H16N3O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE15:scan:5228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339941 SCANS=18402 93.034302 288.0 167.050003 12.0 169.065506 745.0 178.987701 34.0 207.5905 14.0 213.055298 57.0 227.071106 15.0 248.045502 62.0 394.141815 37.0 403.058289 171.0 404.066193 24.0 418.1185 14.0 431.053589 15.0 438.131195 40.0 446.11319 999.0 474.108093 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339942 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.1723 Da; putative annotation: N/A; putative formula: C13H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339942 SCANS=18403 53.785 56.0 56.631802 62.0 59.0126 335.0 59.933399 56.0 61.848499 65.0 67.383301 71.0 71.012398 199.0 72.991699 119.0 75.007401 109.0 78.891998 70.0 85.027901 548.0 95.012398 175.0 99.007401 171.0 100.459396 71.0 103.002098 90.0 113.023003 512.0 118.6847 66.0 118.907097 61.0 123.210701 62.0 183.174194 71.0 222.508698 66.0 227.164993 999.0 277.402405 81.0 302.647888 76.0 304.316803 86.0 339.687805 80.0 340.793304 65.0 342.227997 71.0 392.342712 81.0 403.198212 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339943 PEPMASS=413.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 324.1429 Da; putative annotation: N/A; putative formula: C14H28O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N11_neg_1:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339943 SCANS=18404 50.933399 107.0 58.004902 126.0 59.012901 905.0 59.564701 108.0 65.885101 124.0 71.012802 248.0 73.028397 335.0 83.012802 142.0 89.0186 101.0 89.023598 999.0 96.6334 120.0 97.028297 145.0 99.007797 155.0 101.0233 156.0 113.023499 751.0 115.038696 151.0 143.070297 141.0 162.7258 127.0 187.060196 217.0 223.124802 120.0 224.965393 220.0 331.695404 116.0 395.142914 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339944 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 254.1148 Da; putative annotation: N/A; putative formula: C7H19N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339944 SCANS=18405 53.029202 28.0 55.6465 32.0 55.719799 26.0 57.033001 33.0 59.012501 860.0 61.987099 43.0 71.012604 233.0 73.027901 96.0 83.012299 37.0 85.028198 198.0 89.023003 124.0 91.799103 97.0 99.007301 79.0 101.016899 60.0 101.023003 739.0 103.649696 30.0 104.231598 34.0 113.023102 167.0 113.791298 33.0 121.028397 73.0 135.0439 36.0 137.023407 38.0 161.044495 147.0 193.054901 25.0 193.070694 999.0 225.112701 98.0 245.362503 33.0 255.869507 29.0 284.03241 371.0 285.039612 321.0 288.774597 40.0 297.040192 183.0 298.047485 103.0 299.055786 217.0 300.062988 37.0 300.653503 46.0 311.05481 37.0 327.049988 496.0 328.053589 45.0 339.051208 107.0 357.062012 263.0 409.062592 37.0 447.092712 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339945 PEPMASS=857.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.22 Da; putative annotation: N/A; putative formula: C35H26N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339945 SCANS=18406 71.012398 539.0 73.028099 87.0 75.060303 87.0 75.942497 72.0 85.028099 225.0 87.007103 90.0 88.986198 88.0 89.022903 999.0 91.800697 435.0 101.023003 763.0 101.759399 75.0 112.841904 105.0 113.023201 492.0 114.483803 77.0 119.033699 336.0 121.5354 80.0 121.663803 76.0 125.022903 150.0 131.033798 184.0 143.033707 119.0 147.145599 96.0 149.044403 261.0 161.044296 208.0 179.054993 292.0 193.071304 96.0 221.066605 259.0 227.243607 85.0 350.728699 90.0 355.125 118.0 383.117798 91.0 591.153992 85.0 670.163025 166.0 736.96759 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339946 PEPMASS=599.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 390.1533 Da; putative annotation: N/A; putative formula: C18H30O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339946 SCANS=18407 59.012501 999.0 60.873901 158.0 67.764099 140.0 71.012497 810.0 71.258797 304.0 71.262703 132.0 73.028 176.0 75.325996 135.0 75.493599 158.0 85.028 207.0 89.023201 580.0 91.636597 138.0 92.644699 138.0 99.007401 292.0 101.023102 284.0 113.023697 174.0 131.033295 157.0 149.044296 451.0 151.074997 148.0 191.055603 203.0 218.473602 147.0 336.478302 151.0 503.174591 770.0 521.186584 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339947 PEPMASS=473.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 310.1789 Da; putative annotation: N/A; putative formula: C18H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_E12_133:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339947 SCANS=18408 55.884201 15.0 58.0051 40.0 59.013 999.0 59.015999 34.0 61.028702 399.0 69.033897 63.0 70.9291 18.0 71.0131 233.0 73.028801 198.0 79.0186 34.0 81.033997 85.0 84.169403 22.0 85.028999 50.0 86.863197 19.0 87.0448 23.0 87.394699 20.0 94.794197 20.0 97.029198 261.0 97.301598 21.0 99.044899 26.0 105.055397 542.0 108.021797 27.0 109.029198 471.0 109.036201 38.0 110.2089 24.0 114.031898 142.0 115.039803 109.0 125.024498 25.0 126.0327 23.0 127.039703 264.0 133.053207 25.0 145.0504 345.0 149.081696 113.0 162.6017 21.0 163.061798 41.0 189.041 62.0 189.076996 62.0 193.108398 64.0 233.103699 38.0 237.134903 51.0 247.118698 64.0 277.101105 33.0 277.128113 144.0 285.134796 23.0 291.146088 59.0 321.154999 101.0 335.171814 29.0 347.172394 40.0 365.181488 284.0 453.233612 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339948 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0372 Da; putative annotation: ""D-GLUCONO-1,5-LACTONE""; putative formula: C6H8O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339948 SCANS=18409 57.0331 318.0 59.012402 545.0 71.008797 61.0 71.012299 788.0 72.991501 176.0 73.028 203.0 75.007301 218.0 78.917503 80.0 78.957603 897.0 83.012299 96.0 85.027901 541.0 87.007301 494.0 89.023003 432.0 96.958702 322.0 96.968102 525.0 97.027802 67.0 99.007301 188.0 99.043701 335.0 101.023003 426.0 109.028198 65.0 111.007401 97.0 111.018303 208.0 113.023102 999.0 113.030602 73.0 115.002197 75.0 117.017998 69.0 117.054497 77.0 119.033501 120.0 123.044197 92.0 125.023102 83.0 129.018204 99.0 131.033707 111.0 133.013397 63.0 135.028702 78.0 141.018097 72.0 143.033798 132.0 161.025101 198.0 161.044495 741.0 163.060303 227.0 167.020203 253.0 179.055496 117.0 189.055298 84.0 203.054306 92.0 207.066895 78.0 211.0009 549.0 233.047607 156.0 254.857803 129.0 323.031586 177.0 323.077301 258.0 323.100494 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339949 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 176.0322 Da; putative annotation: D-Glucopyranuronic acid - 30.0 eV; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run223:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339949 SCANS=18410 71.013802 192.0 72.993202 15.0 73.029503 297.0 73.031799 15.0 83.013802 29.0 85.029503 82.0 86.587196 10.0 87.008797 35.0 89.024399 94.0 95.013802 26.0 99.008797 33.0 101.024399 147.0 101.060799 16.0 103.0401 61.0 112.681602 11.0 113.024498 135.0 115.003899 33.0 117.019402 18.0 119.035004 55.0 129.019302 14.0 131.035095 431.0 131.071198 12.0 133.050705 52.0 139.019501 87.0 143.035706 19.0 147.029999 17.0 147.066406 54.0 147.900208 15.0 147.909103 23.0 147.918594 31.0 147.927094 22.0 147.936707 16.0 147.946304 11.0 159.029907 21.0 161.045593 266.0 173.499496 18.0 175.024902 17.0 179.056 22.0 185.045807 16.0 202.078796 410.0 202.096695 23.0 202.1008 36.0 242.163895 11.0 243.287506 12.0 271.06189 47.0 293.087799 999.0 293.124298 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339950 PEPMASS=1081.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 902.4882 Da; putative annotation: Timosaponin B II; putative formula: C45H74O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339950 SCANS=18411 81.033203 13.0 83.012802 43.0 84.020798 11.0 85.028503 220.0 85.034302 13.0 87.007797 47.0 89.023399 681.0 89.028999 12.0 95.012901 138.0 97.028297 53.0 97.053101 42.0 97.060699 16.0 99.0075 17.0 101.023399 462.0 101.031197 17.0 113.023399 845.0 113.030998 15.0 119.034103 130.0 125.023499 65.0 131.033997 84.0 137.023193 11.0 142.026505 70.0 143.034195 209.0 149.044907 56.0 155.033707 18.0 161.0448 413.0 161.060501 16.0 179.037598 16.0 179.055603 265.0 185.044907 11.0 217.071503 11.0 303.145691 33.0 417.335114 16.0 513.35907 59.0 693.422974 20.0 711.432373 115.0 723.432983 66.0 741.445923 36.0 873.486816 999.0 1035.541138 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339951 PEPMASS=1103.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 924.504 Da; putative annotation: NCGC00380668-01_C48H78O18_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid; putative formula: C48H76O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339951 SCANS=18412 79.0299 12.0 81.033897 17.0 83.012901 80.0 85.028503 351.0 85.034302 16.0 87.007896 64.0 88.115601 12.0 89.0168 17.0 89.023399 900.0 89.0327 15.0 95.012901 188.0 97.028603 76.0 99.007698 43.0 99.044098 14.0 101.023399 697.0 101.031097 25.0 104.6119 30.0 111.007599 27.0 112.015602 14.0 113.023499 999.0 119.033997 169.0 124.0159 19.0 125.023399 92.0 131.034103 108.0 137.023407 44.0 142.026306 95.0 143.034302 245.0 149.044907 104.0 155.034393 23.0 156.565308 14.0 161.044907 531.0 161.060394 21.0 167.033707 13.0 179.055695 165.0 201.935104 13.0 217.071793 28.0 225.126099 19.0 225.147797 21.0 303.160889 15.0 495.781189 12.0 539.375305 18.0 581.383484 92.0 611.389587 13.0 647.416687 30.0 761.453003 18.0 779.460876 242.0 791.460571 81.0 809.465271 51.0 941.512817 618.0 1103.560059 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339952 PEPMASS=307.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 128.0539 Da; putative annotation: N/A; putative formula: C4H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine90_Top10_NEG:scan:4371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339952 SCANS=18413 59.013 71.0 59.013401 91.0 59.013802 70.0 71.011902 57.0 71.012497 162.0 71.0131 279.0 71.013603 366.0 71.014198 287.0 71.014801 167.0 71.015297 51.0 72.009102 46.0 72.992699 55.0 72.993301 46.0 78.957901 70.0 78.958603 113.0 78.959198 122.0 78.9599 81.0 89.022697 48.0 89.023399 98.0 89.0242 150.0 89.025002 146.0 89.025803 92.0 96.968803 63.0 96.969704 76.0 96.970703 55.0 100.039497 69.0 100.040497 96.0 100.041397 79.0 100.042397 46.0 101.023003 76.0 101.023903 121.0 101.024902 127.0 101.025902 83.0 119.033699 48.0 119.034897 65.0 119.036102 52.0 127.046898 103.0 127.048302 342.0 127.049698 669.0 127.051003 999.0 127.052399 938.0 127.053703 587.0 127.055099 263.0 127.056396 70.0 156.988693 55.0 156.990601 81.0 156.992401 74.0 168.988495 54.0 168.990601 76.0 168.992706 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339953 PEPMASS=1824.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 1077.442 Da; putative annotation: N/A; putative formula: C52H71NO23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_GA6_01_3297:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339953 SCANS=18414 89.024498 126.0 99.0103 50.0 99.046097 999.0 101.024696 272.0 113.024696 303.0 113.0606 153.0 119.0345 166.0 125.024696 148.0 131.035294 73.0 141.056198 207.0 143.034897 288.0 161.045593 390.0 167.036499 54.0 171.065994 59.0 179.055405 542.0 201.0746 109.0 203.058304 149.0 221.067505 295.0 245.066803 100.0 261.103699 89.0 263.080414 82.0 303.1091 177.0 305.087189 105.0 323.098114 309.0 341.1138 152.0 345.122803 91.0 423.150391 46.0 467.144806 236.0 485.1521 214.0 486.154907 79.0 503.15799 74.0 567.191101 173.0 585.206177 72.0 611.187622 164.0 629.196716 286.0 630.198181 55.0 647.19812 92.0 667.244629 51.0 711.233521 599.0 712.232422 160.0 729.246521 310.0 730.249329 124.0 811.287415 887.0 812.28949 232.0 813.288086 68.0 829.30011 153.0 830.301819 67.0 911.344177 767.0 912.345276 334.0 913.347473 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339954 PEPMASS=317.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 135.0657 Da; putative annotation: N/A; putative formula: C4H5N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S1_W1:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339954 SCANS=18415 66.037003 238.0 117.056297 316.0 123.057503 108.0 127.089203 330.0 147.044098 355.0 164.070206 999.0 257.089111 313.0 257.167908 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339955 PEPMASS=385.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 236.0888 Da; putative annotation: N/A; putative formula: C13H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339955 SCANS=18416 59.012501 395.0 71.014603 232.0 71.015503 232.0 73.029701 395.0 78.958199 302.0 85.027702 302.0 89.024597 465.0 89.026497 232.0 96.959801 302.0 101.022598 232.0 101.025703 232.0 103.039703 232.0 113.023598 302.0 127.037804 232.0 127.039001 232.0 127.041298 302.0 131.033203 232.0 143.033997 163.0 154.971695 232.0 161.043594 465.0 164.981995 163.0 171.070099 163.0 177.078506 302.0 191.1064 232.0 193.067993 232.0 193.070801 302.0 193.072296 302.0 193.075104 232.0 235.082397 232.0 279.087799 163.0 290.949707 232.0 317.052795 232.0 317.056396 395.0 339.119995 395.0 339.131287 999.0 339.135101 767.0 339.138794 302.0 339.146301 232.0 341.086487 395.0 341.096008 163.0 385.069 302.0 385.071014 302.0 385.072998 302.0 385.07901 465.0 385.084991 534.0 385.098999 302.0 385.103088 232.0 385.113098 302.0 385.115112 302.0 385.127106 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339956 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 110.037 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339956 SCANS=18417 57.033699 254.0 59.012901 432.0 69.033699 195.0 71.012802 326.0 72.992203 652.0 73.028603 411.0 75.007698 236.0 79.956497 286.0 80.964203 417.0 81.0336 162.0 83.049202 204.0 85.028801 424.0 87.007797 627.0 87.044197 218.0 89.023499 215.0 95.049202 214.0 96.959198 272.0 97.028397 240.0 97.065002 183.0 99.007797 169.0 99.044296 315.0 101.023598 276.0 109.028297 230.0 109.065002 308.0 111.044098 377.0 111.080597 181.0 113.023499 399.0 113.059898 199.0 115.0392 176.0 123.044502 217.0 123.080902 158.0 125.059998 280.0 127.039497 273.0 129.018707 192.0 135.081299 392.0 137.060303 283.0 139.039597 227.0 141.055206 186.0 151.075897 202.0 153.055496 326.0 153.091003 444.0 179.070694 301.0 197.082199 313.0 215.083893 263.0 224.997101 166.0 241.071396 217.0 285.060486 243.0 303.069702 706.0 303.107086 999.0 303.145111 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339957 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 101.9954 Da; putative annotation: N/A; putative formula: C3H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:10266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339957 SCANS=18418 66.818199 14.0 71.067299 14.0 71.626297 14.0 79.102097 15.0 88.959999 14.0 89.0233 48.0 97.029404 15.0 115.054901 20.0 117.033401 18.0 119.049004 19.0 121.7827 17.0 123.727097 15.0 141.070099 710.0 143.0495 31.0 151.9142 20.0 169.048294 19.0 169.065094 588.0 185.060593 17.0 199.075897 999.0 207.939697 60.0 213.055405 39.0 243.067001 108.0 256.074799 29.0 271.06131 66.0 271.195404 26.0 271.229187 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339958 PEPMASS=233.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 55.9984 Da; putative annotation: N/A; putative formula: CN2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339958 SCANS=18419 57.030899 22.0 57.0341 82.0 59.013401 13.0 59.049801 21.0 71.013496 32.0 72.992699 46.0 73.029099 22.0 83.013496 56.0 85.029198 74.0 87.008499 19.0 96.921898 93.0 96.959702 10.0 99.001297 13.0 99.008499 191.0 100.987801 25.0 101.022903 35.0 103.038696 70.0 104.952499 39.0 111.007401 149.0 112.986801 17.0 115.002296 74.0 117.054298 35.0 129.009003 12.0 129.018005 325.0 142.997406 43.0 145.013199 85.0 157.0495 21.0 159.065201 17.0 161.044495 37.0 162.024704 21.0 163.032394 53.0 171.065002 20.0 173.008194 40.0 177.048294 228.0 185.045303 15.0 189.048401 29.0 195.022705 11.0 205.043503 999.0 206.046402 12.0 215.027802 22.0 232.999893 15.0 233.038498 444.0 233.083099 21.0 233.110001 87.0 233.154297 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339959 PEPMASS=528.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 349.0434 Da; putative annotation: N/A; putative formula: C15H11NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B6:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339959 SCANS=18420 51.676899 17.0 51.679501 43.0 59.012299 227.0 61.9869 22.0 69.461601 41.0 71.012398 183.0 89.017303 13.0 89.022903 424.0 101.023003 136.0 113.023102 118.0 119.033699 174.0 125.0233 64.0 131.033493 15.0 143.0336 74.0 149.023697 17.0 149.044495 17.0 151.003403 15.0 151.038895 18.0 161.044205 84.0 167.034103 148.0 175.0392 50.0 179.055298 798.0 179.130096 14.0 180.059204 69.0 181.013306 16.0 197.044601 40.0 221.008194 38.0 223.024506 42.0 241.050705 79.0 256.074097 160.0 257.078094 33.0 270.089386 45.0 271.097595 298.0 272.100586 105.0 283.063995 12.0 301.109589 84.0 317.066101 66.0 327.051697 80.0 345.027588 14.0 345.061798 850.0 346.066803 67.0 375.072205 168.0 387.074097 19.0 447.095612 36.0 451.160614 40.0 465.104187 999.0 466.106506 101.0 527.175476 18.0 528.098877 22.0 528.177124 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339960 PEPMASS=593.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 430.2561 Da; putative annotation: N/A; putative formula: C22H38O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339960 SCANS=18421 50.137299 20.0 53.2519 14.0 55.018101 25.0 57.033699 59.0 58.005199 19.0 59.0131 932.0 69.033798 82.0 71.013199 336.0 72.992401 74.0 73.028801 436.0 75.008003 29.0 81.033997 38.0 83.013298 24.0 83.049698 32.0 85.0289 337.0 86.000397 153.0 87.008202 370.0 87.044601 148.0 89.023903 175.0 99.008202 30.0 99.044899 45.0 101.024101 199.0 103.039703 198.0 109.029297 35.0 113.0242 55.0 113.0606 324.0 115.039803 327.0 119.034599 66.0 125.024101 17.0 127.039703 134.0 131.034698 446.0 131.070999 42.0 141.091904 870.0 143.034698 563.0 145.050507 260.0 159.102798 44.0 163.061096 607.0 163.075302 15.0 169.123306 999.0 205.071594 796.0 205.091797 13.0 247.082199 162.0 283.191895 72.0 291.108795 31.0 309.11731 20.0 423.186798 202.0 451.218109 423.0 451.283295 14.0 479.24939 405.0 593.317688 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339961 PEPMASS=233.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339961 SCANS=18422 57.033501 142.0 59.013 388.0 71.013 218.0 72.992203 312.0 73.028503 337.0 75.007698 193.0 83.012802 176.0 83.049103 198.0 85.028603 367.0 87.002098 90.0 87.007797 999.0 87.043999 128.0 89.023399 195.0 95.012703 168.0 95.049301 88.0 97.028397 142.0 99.007599 184.0 99.044098 191.0 101.023201 240.0 109.028603 128.0 111.008003 244.0 111.043701 111.0 113.023201 157.0 115.039001 108.0 117.033798 90.0 127.039597 225.0 127.057999 96.0 129.018799 134.0 139.039093 95.0 145.029205 116.0 145.039597 195.0 145.050003 179.0 145.064697 189.0 145.076599 196.0 146.060501 129.0 147.055893 101.0 161.023193 130.0 161.060303 140.0 171.028702 122.0 171.065796 116.0 189.0168 102.0 189.068893 481.0 189.092194 174.0 190.087296 146.0 214.913406 94.0 219.145493 268.0 233.046097 170.0 233.064697 336.0 233.096802 298.0 233.152893 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339962 PEPMASS=469.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 128.095 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_GF_26:scan:6365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339962 SCANS=18423 101.0233 149.0 112.984398 12.0 124.039101 36.0 126.055 18.0 145.069199 10.0 145.097107 999.0 146.100693 28.0 157.097397 12.0 187.108002 57.0 217.118607 422.0 218.121399 15.0 223.108398 10.0 229.118301 37.0 241.118301 47.0 247.129395 39.0 253.118607 39.0 259.129791 24.0 271.129608 23.0 289.140015 109.0 307.150391 281.0 308.153503 16.0 319.149994 17.0 379.1716 170.0 380.17569 11.0 469.202606 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339963 PEPMASS=279.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 171.0945 Da; putative annotation: N/A; putative formula: C6H13N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339963 SCANS=18424 66.032898 43.0 66.033401 141.0 66.033897 252.0 66.034401 341.0 66.034897 277.0 66.0355 165.0 66.036003 61.0 66.036499 17.0 80.048897 16.0 80.049599 34.0 80.050301 51.0 80.050903 48.0 80.051598 30.0 80.052299 12.0 108.038696 15.0 108.039703 17.0 108.040802 20.0 108.041901 84.0 108.0429 325.0 108.043999 656.0 108.045097 999.0 108.046097 959.0 108.047203 609.0 108.048203 286.0 108.049301 88.0 108.0504 35.0 108.051399 26.0 108.052498 13.0 237.112 16.0 237.115494 67.0 237.119003 151.0 237.122406 242.0 237.1259 258.0 237.129395 172.0 237.132797 89.0 237.136307 27.0 279.121399 20.0 279.125793 65.0 279.130188 113.0 279.134613 150.0 279.139099 120.0 279.143494 71.0 279.147888 26.0 279.219086 20.0 279.223511 67.0 279.227905 125.0 279.2323 178.0 279.236786 154.0 279.241211 93.0 279.245605 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339964 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 194.0218 Da; putative annotation: N/A; putative formula: C10H4F2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_023:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339964 SCANS=18425 57.034 603.0 59.013401 870.0 72.992699 473.0 73.029099 556.0 85.028999 476.0 87.008003 411.0 103.7761 254.0 109.065102 269.0 115.040497 260.0 121.066597 404.0 133.0681 378.0 133.101196 278.0 135.081299 443.0 137.060699 342.0 149.0952 356.0 151.077301 351.0 159.081894 355.0 177.093002 999.0 249.041794 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339965 PEPMASS=607.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 120.0432 Da; putative annotation: N/A; putative formula: C5H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339965 SCANS=18426 59.013599 105.0 71.013603 22.0 73.029297 27.0 83.013901 13.0 88.987801 15.0 89.0242 38.0 97.029602 34.0 101.024399 164.0 115.039703 15.0 119.034897 999.0 119.043999 15.0 143.034805 18.0 145.051193 12.0 161.045593 95.0 163.061707 75.0 205.071701 303.0 247.082001 79.0 325.116302 49.0 367.125092 54.0 409.135803 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339966 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 31.9898 Da; putative annotation: N/A; putative formula: O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339966 SCANS=18427 121.021698 13.0 122.165703 20.0 123.134903 86.0 132.007294 19.0 145.072296 16.0 163.044403 174.0 164.137604 24.0 176.062805 999.0 177.095703 33.0 189.103195 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339967 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 176.0682 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339967 SCANS=18428 59.013802 442.0 71.013199 153.0 89.026703 200.0 101.0215 61.0 119.0411 149.0 128.036102 69.0 142.025696 72.0 144.958603 73.0 145.093307 146.0 149.047394 111.0 161.046494 250.0 187.110397 41.0 193.071701 631.0 194.0905 84.0 273.1185 250.0 273.131989 75.0 355.120911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339968 PEPMASS=487.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.1946 Da; putative annotation: N/A; putative formula: C18H32S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339968 SCANS=18429 50.140099 125.0 59.012501 604.0 66.372902 122.0 71.012497 345.0 73.618698 134.0 75.007301 339.0 81.8125 167.0 85.028 975.0 89.023399 174.0 91.794502 169.0 95.012703 193.0 99.007401 239.0 103.001404 189.0 113.022903 999.0 117.017899 340.0 135.0439 363.0 135.272003 153.0 161.764099 143.0 296.164093 206.0 311.186005 645.0 487.218689 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339969 PEPMASS=602.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 423.2414 Da; putative annotation: N/A; putative formula: C19H33N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0061_MX746106_negBA_60-060:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339969 SCANS=18430 124.988197 11.0 292.1987 34.0 334.207611 16.0 334.225403 31.0 335.214386 14.0 401.229401 12.0 438.88739 16.0 440.247711 999.0 441.240112 18.0 441.259308 62.0 452.253204 61.0 482.254913 172.0 494.24411 38.0 512.26709 992.0 513.246582 13.0 513.269409 46.0 513.285706 35.0 514.296997 17.0 524.268188 271.0 525.240479 18.0 525.27771 44.0 536.277222 13.0 542.261292 16.0 542.282471 74.0 542.317383 13.0 548.23999 18.0 548.280518 47.0 554.265076 27.0 566.265503 18.0 584.278992 28.0 602.282471 47.0 602.311829 115.0 602.37439 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339970 PEPMASS=268.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 123.0672 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0069_MX746106_negBA_54-054:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339970 SCANS=18431 41.9967 57.0 101.065697 32.0 109.036499 226.0 127.046303 486.0 128.030807 136.0 145.057098 999.0 268.126495 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339971 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 136.0527 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339971 SCANS=18432 57.033199 119.0 57.266102 89.0 59.012501 632.0 59.350101 78.0 67.147797 85.0 71.012398 344.0 72.991501 117.0 75.007301 188.0 79.822601 75.0 79.955803 212.0 81.268799 116.0 85.028 495.0 87.007401 248.0 89.022697 256.0 91.807297 98.0 99.007202 203.0 109.028297 209.0 113.023102 318.0 122.035896 999.0 131.240601 90.0 135.043793 708.0 137.059799 524.0 147.252396 89.0 163.076294 123.0 173.371201 109.0 174.030899 91.0 189.089798 137.0 218.253403 95.0 233.044601 137.0 233.0811 860.0 313.037811 293.0 313.47821 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339972 PEPMASS=562.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 333.0201 Da; putative annotation: N/A; putative formula: C8H17NO7P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339972 SCANS=18433 78.943901 18.0 78.957497 999.0 96.968002 117.0 96.974503 10.0 120.9683 16.0 134.045395 241.0 138.9785 41.0 150.978104 25.0 158.923904 14.0 174.978699 27.0 180.905701 66.0 190.970993 15.0 192.989197 73.0 198.915894 68.0 200.934296 20.0 210.999405 231.0 235.992905 11.0 240.926498 107.0 272.955597 15.0 282.938385 17.0 294.936615 145.0 312.947815 538.0 328.043396 55.0 346.053589 246.0 354.956604 29.0 368.035095 91.0 388.06369 65.0 408.009613 12.0 429.990387 218.0 448.001007 498.0 449.002594 15.0 472.003693 48.0 490.011505 222.0 502.013 23.0 562.031921 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339973 PEPMASS=241.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 78.0294 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339973 SCANS=18434 59.014 600.0 71.014503 269.0 88.040001 999.0 89.024803 737.0 101.0242 107.0 119.037498 232.0 130.056503 648.0 159.078796 358.0 163.061096 272.0 181.074905 382.0 197.109695 299.0 241.091599 331.0 241.101395 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339974 PEPMASS=481.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 328.1283 Da; putative annotation: N/A; putative formula: C15H16N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339974 SCANS=18435 61.020401 28.0 65.002701 47.0 71.135201 26.0 81.034401 26.0 83.013496 79.0 86.607002 26.0 93.0345 35.0 103.347801 29.0 107.013702 209.0 109.029602 157.0 109.380798 27.0 121.029297 59.0 125.0243 574.0 131.014099 40.0 131.774399 25.0 137.023895 152.0 138.335495 31.0 139.040207 80.0 146.068802 29.0 147.008896 130.0 151.003601 647.0 153.019196 386.0 161.024597 43.0 163.003204 33.0 165.019302 98.0 167.034607 60.0 167.3349 33.0 175.003403 357.0 177.018402 42.0 178.998093 177.0 179.056305 43.0 181.014206 146.0 191.034805 100.0 193.014099 999.0 195.509506 34.0 215.0354 61.0 229.013 38.0 243.027496 50.0 261.311798 31.0 283.024109 31.0 287.017395 31.0 301.034698 204.0 317.025299 40.0 319.04599 559.0 341.049896 198.0 343.064514 39.0 415.395813 30.0 463.088501 247.0 481.092285 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339975 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 162.0163 Da; putative annotation: N/A; putative formula: C5H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A6:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339975 SCANS=18436 50.3041 42.0 58.109798 49.0 59.0131 232.0 65.941902 63.0 69.301697 51.0 71.013603 55.0 82.899101 68.0 89.024101 307.0 100.580704 59.0 101.024399 112.0 109.049698 64.0 113.024597 97.0 121.066498 81.0 165.055801 999.0 183.030502 312.0 197.046005 391.0 312.101013 219.0 327.070007 139.0 327.125305 331.0 340.197906 66.0 341.088287 590.0 400.532806 73.0 507.152405 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339976 PEPMASS=400.849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 221.7925 Da; putative annotation: N/A; putative formula: H-2S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:3577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339976 SCANS=18437 44.997002 238.0 45.991299 41.0 47.009998 41.0 57.032398 48.0 59.012798 497.0 59.5354 41.0 60.02 48.0 61.0149 41.0 61.985802 342.0 62.986801 41.0 71.011398 238.0 72.014503 41.0 73.0149 95.0 74.034401 41.0 75.004997 41.0 79.014099 41.0 84.048798 41.0 85.028198 552.0 87.004204 190.0 88.005898 41.0 88.756401 41.0 89.022697 999.0 90.030701 48.0 91.0336 95.0 99.007599 48.0 101.017403 190.0 103.030296 48.0 107.0298 48.0 113.020103 755.0 114.027901 238.0 115.028 352.0 119.037102 95.0 120.040398 95.0 121.040298 95.0 125.023003 95.0 131.0383 143.0 143.035294 48.0 145.035706 48.0 149.047195 48.0 151.040604 48.0 159.021103 95.0 161.044296 333.0 163.047897 41.0 179.060394 143.0 180.056595 48.0 181.061295 143.0 190.048706 41.0 197.042007 41.0 215.025696 41.0 224.026794 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339977 PEPMASS=777.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 628.1875 Da; putative annotation: N/A; putative formula: C46H30O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339977 SCANS=18438 59.012501 486.0 59.316399 125.0 70.049698 486.0 71.012497 868.0 71.794899 125.0 73.028397 131.0 76.893402 126.0 85.028 254.0 96.7798 145.0 106.364304 124.0 113.023003 345.0 168.507507 128.0 241.076996 131.0 260.317505 132.0 283.075409 117.0 631.550476 165.0 645.19342 218.0 660.468384 146.0 699.206726 152.0 717.210815 511.0 777.235229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339978 PEPMASS=451.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 214.1 Da; putative annotation: N/A; putative formula: C7H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N9_neg_1:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339978 SCANS=18439 57.033401 377.0 59.012798 999.0 69.033501 274.0 71.012604 361.0 71.049202 194.0 72.991997 518.0 73.028297 380.0 78.917702 328.0 79.956497 239.0 80.964104 516.0 83.049103 282.0 85.028503 652.0 87.007896 690.0 87.044098 252.0 95.049202 236.0 96.958801 226.0 97.028503 318.0 97.064598 232.0 99.044197 425.0 101.023201 240.0 109.028297 212.0 109.065002 318.0 111.044098 466.0 113.023399 329.0 113.059998 238.0 115.039101 227.0 115.920799 208.0 116.927597 358.0 121.065102 221.0 123.044403 369.0 125.059998 314.0 135.080597 227.0 137.059799 522.0 139.039505 296.0 147.081207 230.0 149.060394 263.0 149.096405 220.0 151.075104 314.0 153.054703 248.0 163.075699 216.0 167.071396 202.0 177.090805 190.0 191.070206 204.0 191.107803 221.0 205.086395 245.0 213.963303 318.0 231.102097 238.0 327.15979 200.0 345.174011 192.0 451.15451 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339979 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 118.0151 Da; putative annotation: N/A; putative formula: H3N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339979 SCANS=18440 61.989601 210.0 77.040298 94.0 80.9683 240.0 81.035797 48.0 83.051399 49.0 95.047897 52.0 109.067703 167.0 111.007202 253.0 121.0308 999.0 123.047699 178.0 137.0224 63.0 137.062607 313.0 139.039093 126.0 155.033203 100.0 155.043701 200.0 181.051697 287.0 195.026398 75.0 237.0047 247.0 255.048492 341.0 255.084396 171.0 255.236496 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339980 PEPMASS=1123.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 962.5089 Da; putative annotation: N/A; putative formula: C53H70N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:3968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339980 SCANS=18441 83.012703 61.0 85.028503 172.0 87.007896 46.0 88.6371 12.0 89.013802 14.0 89.023399 433.0 91.449097 13.0 95.0131 98.0 97.028397 39.0 97.053299 18.0 99.008202 30.0 101.023399 476.0 101.031097 16.0 104.994102 14.0 113.023399 667.0 113.032402 29.0 119.034203 48.0 124.0158 115.0 125.023598 108.0 131.034103 70.0 142.026703 32.0 143.034393 88.0 149.0448 84.0 161.032898 13.0 161.044907 999.0 179.055801 43.0 217.072098 19.0 225.725906 19.0 287.078003 28.0 323.097595 69.0 513.358398 26.0 525.359375 34.0 649.460571 13.0 711.437378 84.0 723.430725 33.0 855.47168 119.0 873.48761 306.0 915.499573 66.0 936.185486 14.0 1017.52832 74.0 1035.543457 101.0 1070.547119 13.0 1077.546753 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339981 PEPMASS=977.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 816.487 Da; putative annotation: N/A; putative formula: C42H72O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339981 SCANS=18442 71.012802 418.0 75.878502 64.0 85.028397 104.0 89.023499 445.0 101.023399 530.0 102.994698 60.0 113.023499 394.0 117.898804 51.0 119.034401 117.0 125.0233 76.0 143.034302 125.0 150.481903 56.0 161.044098 347.0 167.653503 66.0 179.055801 104.0 219.3508 69.0 299.929504 72.0 303.12851 120.0 303.169495 195.0 769.474609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339982 PEPMASS=977.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 816.444 Da; putative annotation: N/A; putative formula: C46H68N6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339982 SCANS=18443 69.280098 111.0 71.012703 730.0 73.028801 145.0 85.028503 137.0 89.023399 740.0 101.0233 700.0 113.023499 462.0 119.024002 113.0 119.033401 190.0 126.9039 146.0 133.813293 114.0 151.985703 106.0 161.044693 470.0 179.055496 241.0 303.140503 204.0 442.903412 174.0 451.838287 113.0 553.74823 135.0 769.478271 999.0 780.834473 124.0 785.956116 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339983 PEPMASS=740.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 561.5126 Da; putative annotation: N/A; putative formula: C36H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096850_n:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339983 SCANS=18444 59.012299 778.0 67.583702 175.0 71.012299 439.0 77.280602 250.0 89.022903 999.0 101.022903 582.0 119.033699 427.0 150.819901 215.0 246.522507 207.0 311.401611 227.0 324.291412 298.0 495.186798 247.0 560.501221 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339984 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 288.1368 Da; putative annotation: N/A; putative formula: C10H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301368_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_2_Neg:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339984 SCANS=18445 57.0336 540.0 59.012901 857.0 69.033699 217.0 71.013 288.0 71.049301 203.0 72.992302 510.0 73.028603 480.0 79.956596 328.0 80.964302 427.0 83.049202 318.0 85.028503 384.0 87.008003 517.0 95.049301 221.0 96.959 284.0 97.028603 247.0 97.065002 268.0 99.044197 379.0 101.0233 212.0 109.028503 205.0 109.065002 242.0 111.044296 317.0 113.023499 308.0 115.038902 205.0 116.927498 468.0 123.044601 255.0 123.080597 218.0 125.023697 228.0 125.059998 291.0 126.904701 258.0 135.081299 273.0 137.060104 201.0 139.075897 239.0 149.060699 227.0 149.096893 256.0 151.076004 244.0 165.055405 200.0 215.1073 214.0 217.123596 235.0 218.852997 424.0 287.129486 205.0 287.165314 199.0 287.202301 205.0 331.19281 258.0 349.164886 248.0 375.183502 312.0 393.195312 254.0 419.170898 349.0 437.187714 523.0 463.161804 259.0 481.172913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339985 PEPMASS=332.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Ala (delta mass: 115.0262 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_1:scan:5744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339985 SCANS=18446 82.028801 11.0 87.055397 12.0 88.0392 73.0 96.008003 26.0 113.034599 19.0 114.018501 13.0 127.050102 22.0 128.034195 147.0 138.055099 12.0 146.044601 21.0 155.081497 180.0 181.060898 13.0 182.045105 10.0 199.027893 11.0 199.071503 999.0 199.126297 13.0 200.055206 21.0 200.074707 44.0 207.040298 34.0 224.066696 66.0 225.050598 12.0 235.071899 18.0 245.076797 10.0 252.098297 21.0 254.096893 12.0 279.061615 77.0 296.088196 97.0 297.070099 42.0 314.098785 135.0 332.10849 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339986 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 176.0694 Da; putative annotation: N/A; putative formula: C8H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:6351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339986 SCANS=18447 59.010101 656.0 60.016201 281.0 61.9897 343.0 69.509102 281.0 71.008698 343.0 78.956398 281.0 85.025497 281.0 87.0028 281.0 89.024002 656.0 89.141998 281.0 113.018997 656.0 119.031403 656.0 141.003098 343.0 146.960693 281.0 149.048294 343.0 166.999603 343.0 179.056595 656.0 184.974106 343.0 191.055695 343.0 193.071594 343.0 221.054794 343.0 246.090195 281.0 251.075699 281.0 254.951996 281.0 255.068695 281.0 258.934906 343.0 263.060394 343.0 265.147888 281.0 270.950806 343.0 272.957886 281.0 273.445801 281.0 274.129395 281.0 275.751404 281.0 276.94519 343.0 281.093292 343.0 316.037689 343.0 318.879791 343.0 336.893097 343.0 337.112396 656.0 340.869507 343.0 341.105713 343.0 352.959991 999.0 358.947113 343.0 378.880188 343.0 396.816986 343.0 454.083191 656.0 457.269196 343.0 480.822998 343.0 499.255493 343.0 517.1875 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339987 PEPMASS=661.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 468.3332 Da; putative annotation: N/A; putative formula: C25H40N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3D_neg:scan:3745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339987 SCANS=18448 57.0336 10.0 68.994698 48.0 112.984596 65.0 117.033798 22.0 119.0494 15.0 134.036407 625.0 135.039703 52.0 149.059998 61.0 163.039597 15.0 177.054199 16.0 193.050095 999.0 194.053604 123.0 218.663193 18.0 283.171814 11.0 285.187408 12.0 313.182007 23.0 315.160187 16.0 315.197388 27.0 329.17569 86.0 330.179901 20.0 331.191803 84.0 332.197113 13.0 333.20639 26.0 345.172607 17.0 347.186401 23.0 349.203186 13.0 407.297089 12.0 409.311615 27.0 410.316193 12.0 423.329498 12.0 661.374329 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339988 PEPMASS=358.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabigerol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A5_149:scan:2726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339988 SCANS=18449 84.972 20.0 136.052795 62.0 149.061005 17.0 177.129105 15.0 191.107895 85.0 192.115601 35.0 193.123398 22.0 315.233093 999.0 331.268585 12.0 336.261414 19.0 338.257996 14.0 358.262695 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339989 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 44.973 Da; putative annotation: N/A; putative formula: NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:2567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339989 SCANS=18450 36.967999 285.0 40.015701 285.0 41.996399 285.0 42.996899 285.0 44.9944 333.0 58.031799 285.0 59.012299 999.0 61.9832 333.0 64.998703 285.0 67.016197 285.0 70.028 285.0 72.993103 285.0 76.964798 333.0 78.0065 666.0 80.026497 285.0 80.963402 333.0 85.462898 285.0 87.008102 285.0 89.001503 333.0 93.034401 666.0 94.022499 285.0 94.9748 666.0 96.947601 333.0 106.000298 285.0 108.018204 333.0 109.021103 333.0 111.042198 333.0 118.993301 285.0 121.025497 999.0 121.973602 285.0 123.007896 666.0 123.441704 285.0 130.590698 285.0 130.995804 333.0 133.028702 285.0 136.132904 285.0 136.735397 285.0 137.023193 285.0 137.904694 285.0 138.028503 285.0 153.050507 285.0 160.981705 285.0 161.876297 285.0 166.990707 666.0 169.049194 285.0 180.011597 285.0 182.010193 333.0 197.076096 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339990 PEPMASS=841.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 612.5585 Da; putative annotation: N/A; putative formula: C40H72N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:9219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339990 SCANS=18451 59.165901 100.0 60.880901 126.0 61.860401 101.0 72.823799 102.0 78.957901 784.0 92.217499 999.0 92.223801 256.0 96.968201 195.0 120.859596 119.0 145.048706 114.0 163.854294 138.0 171.717102 119.0 174.627899 123.0 210.999207 342.0 226.783707 126.0 248.263397 125.0 358.321686 131.0 371.374115 136.0 469.473999 137.0 639.150024 130.0 709.528503 234.0 751.528625 167.0 841.568115 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339991 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339991 SCANS=18452 55.017799 374.0 56.3479 166.0 57.033401 662.0 57.038799 145.0 59.0126 999.0 71.012604 281.0 71.0494 216.0 72.991798 291.0 73.028297 517.0 83.048401 307.0 85.028 308.0 87.007401 487.0 87.043098 180.0 96.958702 163.0 97.028397 307.0 97.0644 260.0 99.044601 159.0 101.021202 157.0 109.0634 279.0 111.043297 214.0 111.080101 196.0 113.021896 199.0 123.079697 295.0 125.059303 236.0 125.1679 168.0 126.9021 158.0 135.080093 348.0 137.096695 200.0 139.074097 313.0 149.095093 264.0 153.091095 227.0 163.107803 210.0 165.087204 174.0 175.109299 174.0 177.090805 177.0 189.126495 247.0 201.125595 222.0 203.102798 195.0 217.158401 258.0 243.176407 242.0 261.185089 380.0 287.204498 315.0 331.194611 239.0 349.179688 320.0 393.181702 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339992 PEPMASS=547.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 256.2404 Da; putative annotation: N/A; putative formula: C16H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:7197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339992 SCANS=18453 57.033298 31.0 59.012501 111.0 69.032997 13.0 70.0103 29.0 97.028099 117.0 134.035706 18.0 146.035599 13.0 161.022797 12.0 162.031006 252.0 163.038803 18.0 173.022797 19.0 174.031006 69.0 177.054703 118.0 185.059402 26.0 186.0672 24.0 189.054504 75.0 214.062698 140.0 215.070999 11.0 216.042007 12.0 229.086395 188.0 247.097198 239.0 255.232605 125.0 273.076904 61.0 291.087494 999.0 411.20929 11.0 485.326996 15.0 547.327209 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339993 PEPMASS=372.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 197.0457 Da; putative annotation: N/A; putative formula: C5H12NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339993 SCANS=18454 57.0331 81.0 59.012501 378.0 67.017403 163.0 67.606499 51.0 71.012398 452.0 72.9916 144.0 75.007797 48.0 84.043999 53.0 84.645897 53.0 85.028099 563.0 85.517303 46.0 87.007401 106.0 91.792603 69.0 95.012497 106.0 99.007004 65.0 102.054703 389.0 103.002098 68.0 109.320801 60.0 112.015297 67.0 113.023003 546.0 129.057404 397.0 130.065201 370.0 133.012802 78.0 154.995193 93.0 161.047104 230.0 168.101593 67.0 170.081406 166.0 175.0242 63.0 179.564606 62.0 196.037292 999.0 223.599594 65.0 283.062805 54.0 287.039612 62.0 292.119812 447.0 305.285095 55.0 372.071289 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339994 PEPMASS=465.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 302.1394 Da; putative annotation: N/A; putative formula: C13H23N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339994 SCANS=18455 59.014599 107.0 83.0131 127.0 101.024597 256.0 101.063599 186.0 113.025902 148.0 119.031097 51.0 131.039093 53.0 163.053299 355.0 221.068298 69.0 231.054199 211.0 249.062698 219.0 302.103088 161.0 303.089691 161.0 303.10199 81.0 315.200409 82.0 465.237793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339995 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339995 SCANS=18456 51.909199 57.0 55.018002 75.0 57.0336 94.0 59.012798 200.0 59.1236 58.0 62.8456 53.0 69.033203 91.0 70.525902 60.0 71.012604 187.0 72.991997 148.0 73.028397 273.0 75.007896 473.0 78.958 63.0 81.033401 173.0 83.012604 114.0 84.0205 131.0 85.028198 379.0 86.023697 68.0 87.007797 999.0 92.927002 403.0 94.924004 399.0 97.028503 289.0 99.0075 100.0 99.044098 245.0 101.023201 287.0 109.028397 134.0 111.007599 232.0 112.167503 64.0 115.0028 100.0 122.070702 78.0 123.044098 75.0 125.023598 142.0 128.033905 102.0 129.018494 200.0 131.012802 78.0 175.061005 68.0 187.938004 60.0 200.149704 60.0 221.067001 63.0 225.672195 139.0 235.000397 77.0 247.081497 107.0 278.994812 143.0 279.071594 150.0 279.107697 537.0 279.140503 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339996 PEPMASS=1147.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 954.3006 Da; putative annotation: N/A; putative formula: C43H54O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339996 SCANS=18457 133.028198 49.0 134.036102 28.0 135.0439 375.0 137.023102 30.0 161.023193 102.0 177.018204 13.0 178.026306 14.0 179.033905 532.0 180.037506 16.0 193.049698 999.0 194.052994 32.0 339.05069 25.0 373.092499 96.0 533.108887 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339997 PEPMASS=647.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 438.1391 Da; putative annotation: N/A; putative formula: C20H29N2O3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339997 SCANS=18458 59.0126 999.0 59.3787 182.0 60.614799 190.0 65.437103 170.0 68.730202 189.0 69.460197 275.0 69.464203 884.0 71.012497 514.0 72.660004 186.0 73.027901 254.0 73.716499 166.0 83.0121 276.0 96.780701 345.0 97.028297 297.0 101.023201 340.0 131.033203 306.0 161.044205 257.0 191.055496 334.0 275.077789 426.0 365.108887 538.0 444.850494 192.0 490.818909 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339998 PEPMASS=583.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 242.1518 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339998 SCANS=18459 83.013802 31.0 85.029503 43.0 87.008797 149.0 89.024399 167.0 95.014099 16.0 99.009003 12.0 101.024399 137.0 113.024498 143.0 119.035103 74.0 129.019394 12.0 131.035095 16.0 139.076294 12.0 141.019302 14.0 143.035095 32.0 151.003799 13.0 161.024307 11.0 161.045593 36.0 173.494797 17.0 173.502594 22.0 173.509003 12.0 179.056198 78.0 179.144302 15.0 183.139099 182.0 191.144104 32.0 193.159698 15.0 195.139099 202.0 197.154694 45.0 202.078796 275.0 202.096405 26.0 202.100906 28.0 207.139206 18.0 209.1548 53.0 213.149597 999.0 213.161804 12.0 227.165298 89.0 237.149597 43.0 249.149506 15.0 255.160294 64.0 267.160004 22.0 315.181091 16.0 323.098389 174.0 341.108887 715.0 357.264191 31.0 373.260193 17.0 375.202393 29.0 375.275085 378.0 507.203491 26.0 519.202209 62.0 537.255005 746.0 583.108521 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017339999 PEPMASS=671.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 346.2286 Da; putative annotation: N/A; putative formula: C19H31N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301339_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_1_Neg:scan:3645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017339999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017339999 SCANS=18460 57.831402 10.0 59.013 11.0 78.9179 40.0 79.956398 16.0 80.915802 38.0 80.964401 25.0 96.959198 21.0 116.927399 12.0 123.278702 11.0 126.904198 40.0 171.102402 10.0 183.011505 51.0 220.985901 12.0 225.134094 19.0 325.111786 37.0 325.184601 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340000 PEPMASS=613.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 416.1695 Da; putative annotation: N/A; putative formula: C30H25P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340000 SCANS=18461 59.012299 47.0 71.012299 41.0 72.991501 12.0 75.0075 14.0 85.028503 11.0 87.007401 14.0 89.023003 26.0 96.968102 47.0 101.023003 15.0 111.007698 13.0 121.028198 60.0 123.007698 13.0 134.036301 79.0 137.022705 31.0 138.031204 22.0 139.0392 16.0 139.478302 10.0 149.059692 543.0 153.054596 199.0 160.922104 13.0 165.054703 15.0 171.065796 36.0 175.096497 16.0 180.042007 21.0 181.013504 36.0 182.021194 76.0 183.029099 32.0 187.096695 13.0 189.076706 13.0 195.065704 40.0 196.037704 13.0 197.044907 999.0 211.061096 21.0 225.039398 23.0 226.653793 13.0 239.055893 47.0 251.128998 15.0 252.132401 17.0 281.067413 15.0 311.827087 12.0 341.089111 31.0 415.125 85.0 450.268188 12.0 613.214783 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340001 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 143.0833 Da; putative annotation: N/A; putative formula: C9H9N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340001 SCANS=18462 71.005898 19.0 71.013702 88.0 73.029297 39.0 75.973297 19.0 85.029297 127.0 89.0243 76.0 93.0345 30.0 99.008698 18.0 101.024399 76.0 107.050201 42.0 111.009003 33.0 113.0242 57.0 119.035202 25.0 129.019806 26.0 135.045105 126.0 137.024597 35.0 155.107803 37.0 159.029907 58.0 161.045593 111.0 165.055603 41.0 169.057999 20.0 173.496796 112.0 182.022293 29.0 183.102493 50.0 197.045303 52.0 202.0504 85.0 202.078796 999.0 202.096497 53.0 202.101196 103.0 207.747192 24.0 287.104492 21.0 317.161011 58.0 327.202087 23.0 363.110199 63.0 363.166687 92.0 363.239502 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340002 PEPMASS=627.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 124.0171 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340002 SCANS=18463 71.012299 153.0 71.048599 26.0 72.991699 13.0 73.028 35.0 75.007401 10.0 77.681602 11.0 83.012299 26.0 85.028 141.0 86.139702 12.0 87.007301 194.0 87.629501 11.0 89.022903 264.0 95.012398 107.0 97.028 87.0 99.007202 123.0 99.043701 109.0 101.022903 101.0 109.459396 12.0 111.007401 77.0 113.023003 343.0 115.038399 18.0 119.033401 88.0 123.007401 30.0 125.022903 36.0 128.033997 23.0 129.017807 59.0 130.085999 21.0 139.192505 11.0 141.018097 999.0 143.033798 42.0 159.028702 206.0 161.044296 405.0 179.055206 209.0 321.082703 16.0 323.099487 34.0 339.094208 25.0 341.110107 57.0 356.317902 15.0 388.580994 17.0 453.315704 14.0 459.826202 13.0 483.13501 51.0 570.155273 13.0 614.708618 14.0 616.652893 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340003 PEPMASS=414.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 235.0693 Da; putative annotation: N/A; putative formula: C8H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SecondTrimesterSerum:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340003 SCANS=18464 51.437302 34.0 54.4002 40.0 59.013599 42.0 59.621899 38.0 66.275101 38.0 68.420097 44.0 71.013702 202.0 72.008301 44.0 72.992996 62.0 73.029297 59.0 77.657799 44.0 81.389 42.0 83.013397 45.0 89.0243 452.0 90.019302 75.0 90.806396 40.0 97.029297 94.0 99.956902 53.0 101.024498 407.0 106.138901 43.0 110.770897 54.0 113.0243 86.0 115.6894 40.0 118.767601 45.0 119.035004 138.0 131.034607 52.0 132.030106 143.0 143.035004 161.0 158.020401 49.0 161.045502 451.0 179.056198 707.0 186.081207 46.0 189.9888 147.0 197.0186 98.0 221.066406 105.0 234.061203 224.0 248.574707 66.0 252.072205 85.0 293.20871 44.0 414.125793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340004 PEPMASS=255.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_16:scan:6224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340004 SCANS=18465 59.012798 63.0 69.523499 24.0 71.012497 56.0 75.007599 332.0 85.028198 106.0 85.934502 22.0 87.0075 81.0 89.023201 79.0 92.267303 24.0 101.023102 71.0 111.007698 297.0 112.984398 24.0 113.023499 50.0 119.0336 58.0 124.039101 30.0 129.018204 328.0 165.017303 24.0 170.985794 64.0 194.987198 29.0 199.324097 24.0 214.992798 52.0 234.999695 31.0 237.060806 237.0 254.054199 34.0 254.985107 80.0 255.071594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340005 PEPMASS=643.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 464.1701 Da; putative annotation: N/A; putative formula: C25H36S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340005 SCANS=18466 59.012501 540.0 67.816399 588.0 67.820396 341.0 71.012497 571.0 74.607803 168.0 89.023499 759.0 101.023201 334.0 119.033997 370.0 134.359604 147.0 179.055603 366.0 181.0504 999.0 198.822205 174.0 201.156693 156.0 387.143585 284.0 399.145111 248.0 597.220276 570.0 636.083374 161.0 643.268982 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340006 PEPMASS=823.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 660.3156 Da; putative annotation: N/A; putative formula: C36H52O7S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340006 SCANS=18467 59.012501 77.0 71.012604 139.0 73.028198 217.0 74.397301 14.0 83.012497 93.0 89.022903 56.0 95.249901 15.0 97.006897 27.0 97.028198 162.0 101.023102 972.0 103.038803 67.0 113.023201 42.0 115.038902 69.0 120.739899 15.0 125.023399 33.0 131.033997 20.0 141.330093 15.0 143.033798 197.0 145.049606 28.0 161.044601 999.0 163.060104 281.0 163.072495 25.0 167.9207 15.0 205.070908 131.0 242.034195 16.0 247.082001 461.0 265.092804 128.0 325.113892 312.0 371.118103 46.0 409.056 15.0 739.638977 13.0 823.382812 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340007 PEPMASS=713.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 534.2392 Da; putative annotation: N/A; putative formula: C32H26N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340007 SCANS=18468 53.4534 26.0 54.1133 25.0 56.5415 25.0 59.012501 92.0 67.735603 71.0 67.739601 85.0 68.9944 195.0 71.012398 96.0 89.023003 195.0 99.396896 28.0 101.022903 39.0 111.0187 110.0 112.984299 999.0 113.022797 57.0 119.0345 64.0 121.064201 25.0 143.182999 27.0 148.263901 25.0 149.0448 26.0 161.044495 48.0 179.055405 245.0 183.356094 25.0 206.491699 31.0 209.057007 31.0 225.0616 74.0 226.175903 26.0 272.214996 28.0 320.952087 25.0 338.752991 28.0 667.293823 50.0 713.286377 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340008 PEPMASS=229.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 38.0149 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340008 SCANS=18469 52.738201 108.0 55.017502 246.0 59.012501 208.0 64.217697 152.0 68.318298 115.0 69.033096 127.0 71.072601 151.0 79.053802 154.0 79.955902 154.0 83.012398 135.0 87.0075 326.0 91.823097 133.0 93.069 183.0 95.048897 358.0 97.028198 126.0 97.064499 999.0 103.010498 127.0 111.079903 176.0 113.034302 239.0 123.043602 467.0 140.139893 113.0 141.054306 349.0 141.064697 145.0 177.996704 151.0 185.057495 197.0 186.740799 142.0 206.269302 124.0 229.023895 384.0 229.069199 692.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340009 PEPMASS=355.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0064 Da; putative annotation: N/A; putative formula: C10H5FOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340009 SCANS=18470 57.034401 101.0 59.013699 550.0 71.013901 371.0 72.993103 305.0 73.029503 211.0 75.008904 113.0 78.959099 165.0 83.013901 127.0 85.029602 374.0 87.008797 342.0 89.024597 252.0 96.960098 324.0 96.969704 103.0 97.029602 114.0 99.008797 125.0 101.024498 310.0 109.029503 87.0 111.008797 157.0 112.040497 131.0 113.024597 375.0 115.040001 116.0 123.045097 90.0 125.024498 108.0 127.0401 116.0 129.019699 111.0 131.035095 152.0 135.081894 125.0 143.035004 142.0 145.050903 89.0 151.076401 89.0 161.097397 204.0 163.061493 303.0 163.076599 92.0 177.077194 275.0 177.092194 90.0 179.107895 102.0 187.113098 92.0 193.071701 89.0 205.087097 223.0 215.825699 120.0 223.098907 103.0 249.113007 92.0 267.086304 132.0 267.121094 95.0 293.100098 127.0 309.119812 761.0 311.074585 188.0 311.114014 170.0 355.066986 571.0 355.105194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340010 PEPMASS=459.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 118.0789 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340010 SCANS=18471 57.033699 265.0 59.012901 593.0 69.033401 186.0 71.012703 512.0 72.992203 959.0 73.028603 999.0 75.007797 654.0 83.012802 301.0 85.028397 417.0 87.007797 749.0 87.043999 272.0 89.023697 203.0 95.049202 396.0 97.028503 520.0 99.008003 246.0 99.044098 365.0 101.0233 488.0 107.049202 209.0 109.028397 208.0 109.065002 187.0 111.007698 259.0 111.044403 375.0 113.023697 412.0 115.039398 439.0 123.044197 450.0 123.079903 228.0 125.023697 213.0 125.059799 262.0 127.039398 309.0 135.044403 211.0 135.080994 246.0 137.060303 399.0 139.039307 258.0 139.075394 260.0 141.055405 187.0 149.059692 245.0 151.039505 225.0 151.076096 190.0 155.070602 213.0 160.841202 194.0 165.055298 277.0 167.070908 183.0 177.092194 207.0 181.085999 215.0 183.065399 196.0 191.071198 219.0 193.086502 199.0 195.066406 268.0 225.770294 293.0 459.189514 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340011 PEPMASS=268.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 179.007 Da; putative annotation: N/A; putative formula: C7H6N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340011 SCANS=18472 53.069099 41.0 59.012798 328.0 60.016102 85.0 61.987202 78.0 71.012802 77.0 87.007797 57.0 89.023399 888.0 90.026604 239.0 94.4132 37.0 101.0233 93.0 101.711304 47.0 102.026604 50.0 113.0233 92.0 114.026604 92.0 128.034393 316.0 168.014496 173.0 170.139893 44.0 175.2966 37.0 178.044495 37.0 180.029602 56.0 196.009705 999.0 222.025299 184.0 224.093399 93.0 250.021805 64.0 268.085205 280.0 268.113495 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340012 PEPMASS=324.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 143.8105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340012 SCANS=18473 59.012798 537.0 61.987202 265.0 65.222603 113.0 71.012703 212.0 75.007401 118.0 85.028503 187.0 89.023499 999.0 100.290497 114.0 101.023201 361.0 108.9226 125.0 113.023201 180.0 113.744598 107.0 119.033501 169.0 146.960907 278.0 154.061096 489.0 154.425995 104.0 163.059692 230.0 174.955093 596.0 181.071396 172.0 183.030807 171.0 186.124496 149.0 211.808899 130.0 222.683105 121.0 270.985291 122.0 273.123199 115.0 279.005493 182.0 299.127991 121.0 306.211395 143.0 324.102386 141.0 324.167694 225.0 325.114502 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340013 PEPMASS=899.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 738.2425 Da; putative annotation: N/A; putative formula: C34H42O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340013 SCANS=18474 65.337402 226.0 71.012802 403.0 73.028702 466.0 89.023201 247.0 90.195602 208.0 90.721397 179.0 97.028702 389.0 101.023399 999.0 101.7145 221.0 113.023499 349.0 131.033203 201.0 141.4496 188.0 143.033401 204.0 161.045502 583.0 162.308197 167.0 223.675797 210.0 306.205811 271.0 383.124115 256.0 441.956512 210.0 659.570984 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340014 PEPMASS=521.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 210.1248 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:10677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340014 SCANS=18475 59.0131 112.0 60.310799 62.0 64.245499 70.0 65.604202 67.0 71.013397 115.0 83.049797 972.0 84.285797 79.0 87.204697 82.0 91.113098 75.0 111.053802 99.0 112.985703 279.0 114.022598 106.0 115.993797 86.0 117.129097 87.0 119.6642 84.0 121.029503 383.0 125.024399 145.0 125.318398 85.0 125.572304 82.0 138.696304 88.0 155.184799 100.0 169.014404 555.0 180.973495 90.0 189.092102 999.0 190.096298 109.0 193.918106 114.0 195.139496 151.0 205.087204 199.0 230.376205 88.0 234.469604 89.0 286.289795 89.0 289.495605 89.0 311.129089 967.0 312.133087 225.0 313.145996 110.0 313.165314 191.0 315.160492 414.0 336.23291 101.0 347.499115 88.0 384.605591 98.0 415.515991 95.0 464.757812 110.0 490.720215 100.0 508.306 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340015 PEPMASS=356.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ile (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340015 SCANS=18476 82.065102 12.0 129.102402 103.0 130.004395 20.0 130.086502 999.0 130.162598 22.0 139.087296 22.0 141.066193 18.0 182.154907 22.0 195.149307 31.0 197.165695 52.0 199.181198 203.0 225.160797 198.0 243.170898 19.0 255.134796 13.0 312.265686 135.0 356.255798 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340016 PEPMASS=367.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 202.0284 Da; putative annotation: N/A; putative formula: C12H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340016 SCANS=18477 129.033401 26.0 135.044006 238.0 137.020706 64.0 147.0439 120.0 163.039398 50.0 164.048492 65.0 165.055298 999.0 166.058701 28.0 167.058502 28.0 202.112 14.0 299.093414 142.0 301.098297 40.0 311.091095 75.0 313.098907 41.0 329.103302 266.0 331.107513 36.0 367.090515 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340017 PEPMASS=396.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 176.0498 Da; putative annotation: N/A; putative formula: C9H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340017 SCANS=18478 57.032902 58.0 59.012402 666.0 71.944298 88.0 71.947998 218.0 81.537903 43.0 88.496803 55.0 89.022903 119.0 94.979103 60.0 100.038902 92.0 101.022903 301.0 107.890602 42.0 110.059601 90.0 119.015503 999.0 119.0336 238.0 142.096207 70.0 143.832901 48.0 175.042297 238.0 193.922195 52.0 202.052505 57.0 214.393097 52.0 221.127502 63.0 257.04541 68.0 300.1409 118.0 318.14859 523.0 378.975586 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340018 PEPMASS=134.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 23.9987 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340018 SCANS=18479 16.020201 64.0 22.9946 301.0 35.1674 128.0 37.085201 64.0 37.1045 58.0 38.361698 58.0 39.720501 58.0 39.7952 58.0 40.5023 58.0 40.7551 58.0 41.1628 58.0 41.4533 58.0 41.816299 58.0 41.9063 58.0 41.938099 58.0 41.975399 115.0 41.998501 999.0 43.396801 58.0 43.794399 58.0 44.371498 58.0 45.2528 58.0 45.7742 58.0 46.935299 58.0 48.121799 58.0 50.003201 70.0 64.009804 564.0 65.014198 832.0 79.036003 320.0 79.957603 231.0 80.899696 77.0 80.928596 205.0 80.965599 275.0 81.145302 96.0 90.009499 717.0 91.017097 243.0 92.026299 544.0 92.266701 147.0 92.310799 64.0 92.517403 64.0 92.5737 83.0 99.925797 666.0 100.412102 122.0 107.591599 96.0 108.010399 544.0 111.296898 64.0 115.922897 295.0 118.902 282.0 133.570496 147.0 133.998993 275.0 134.034805 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340019 PEPMASS=485.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 324.1431 Da; putative annotation: N/A; putative formula: C24H21O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340019 SCANS=18480 50.0494 130.0 50.5457 121.0 57.033401 131.0 59.012798 443.0 69.033501 142.0 71.012901 689.0 72.992104 323.0 73.028603 380.0 75.008003 249.0 81.0336 170.0 81.348999 173.0 83.012703 406.0 85.028603 850.0 87.007698 714.0 89.023399 243.0 91.527901 141.0 96.958603 137.0 97.028503 305.0 99.007896 365.0 99.043701 143.0 101.023499 493.0 109.028999 147.0 111.007599 403.0 113.023399 550.0 114.863197 149.0 115.038696 137.0 116.143898 131.0 121.202599 142.0 122.036499 120.0 127.038902 219.0 129.018906 207.0 143.034302 241.0 160.840393 223.0 219.566101 999.0 303.134186 153.0 373.170898 134.0 391.135712 198.0 485.192413 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340020 PEPMASS=443.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Glu (delta mass: 184.0847 Da; putative annotation: N/A; putative formula: C8H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340020 SCANS=18481 78.958 12.0 82.028702 12.0 100.039299 10.0 101.023201 11.0 109.0159 10.0 112.0392 12.0 127.050301 22.0 128.034302 698.0 130.086304 187.0 169.096802 10.0 170.092499 21.0 180.1017 49.0 197.128693 345.0 210.076004 18.0 241.118896 999.0 259.129395 90.0 265.129608 34.0 294.110107 10.0 397.169891 18.0 413.203613 24.0 425.204498 17.0 443.214111 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340021 PEPMASS=365.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 172.0883 Da; putative annotation: N/A; putative formula: C12H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340021 SCANS=18482 50.794998 29.0 56.166698 28.0 58.4091 26.0 59.0135 68.0 66.216797 26.0 71.013702 39.0 72.992897 53.0 73.029099 48.0 75.0355 27.0 85.029404 96.0 89.024498 68.0 95.013802 87.0 96.9599 385.0 99.008499 33.0 103.003403 80.0 107.418098 29.0 113.017197 40.0 113.024399 456.0 131.034698 56.0 145.101807 211.0 175.025299 86.0 189.091995 88.0 193.035095 260.0 319.191711 55.0 347.187714 37.0 350.437286 37.0 365.071899 60.0 365.143311 999.0 365.196014 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340022 PEPMASS=701.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 442.3344 Da; putative annotation: N/A; putative formula: C23H46N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340022 SCANS=18483 74.119797 71.0 78.958702 999.0 96.969704 164.0 99.555199 69.0 100.933701 114.0 101.024101 450.0 152.995605 415.0 168.043106 624.0 178.286804 312.0 202.412003 73.0 218.557007 66.0 223.0009 157.0 228.009705 78.0 241.012299 781.0 259.02301 102.0 267.19339 71.0 281.249512 86.0 283.264404 581.0 297.03891 453.0 299.05481 182.0 315.049896 180.0 371.075989 784.0 419.258209 133.0 493.296295 125.0 581.313904 82.0 599.31958 90.0 701.349426 144.0 701.561584 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340023 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 104.0107 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:3882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340023 SCANS=18484 50.304699 53.0 57.6241 62.0 58.0051 56.0 59.010601 48.0 59.013199 417.0 62.448299 54.0 71.013298 999.0 72.992599 172.0 73.029099 81.0 75.008301 531.0 82.638802 61.0 85.029099 306.0 87.0084 98.0 87.442398 54.0 89.024101 654.0 103.003197 71.0 105.019402 393.0 113.024597 129.0 115.216904 65.0 129.019302 97.0 131.034393 97.0 134.037399 125.0 147.029907 135.0 178.026596 306.0 193.0345 251.0 193.050201 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340024 PEPMASS=569.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 372.2152 Da; putative annotation: N/A; putative formula: C14H29N8O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096914_n:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340024 SCANS=18485 59.009602 17.0 59.012402 217.0 71.012398 45.0 73.028099 28.0 83.012497 17.0 85.028099 48.0 95.012802 19.0 96.9589 19.0 99.007301 16.0 101.023201 51.0 113.022903 30.0 119.033302 20.0 121.028397 57.0 123.044098 16.0 127.002701 23.0 137.023102 61.0 137.059998 25.0 138.031403 42.0 138.9702 26.0 139.002594 15.0 139.0392 23.0 150.031906 33.0 151.0392 27.0 153.018295 16.0 153.054703 213.0 153.066895 17.0 159.065598 17.0 159.1017 60.0 165.055405 50.0 180.042297 27.0 181.013504 74.0 181.050201 16.0 182.021194 94.0 183.029007 112.0 189.092407 45.0 195.066605 36.0 197.044693 999.0 225.040298 28.0 225.077194 18.0 227.070602 123.0 281.070099 21.0 327.074585 19.0 329.071686 17.0 341.087311 62.0 389.184814 55.0 495.191589 25.0 501.261597 17.0 509.204803 30.0 546.715515 15.0 569.263 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340025 PEPMASS=918.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 757.5647 Da; putative annotation: N/A; putative formula: C42H83N3O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:13375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340025 SCANS=18486 69.032997 15.0 71.012299 754.0 72.991501 23.0 73.028 191.0 75.591698 14.0 78.957199 44.0 81.0326 13.0 83.012001 70.0 85.027901 138.0 87.007103 169.0 89.022797 999.0 95.012001 42.0 96.957603 16.0 97.027702 108.0 99.006699 44.0 101.022697 883.0 107.033203 15.0 110.973999 96.0 113.022598 441.0 115.038498 20.0 119.033302 240.0 125.022499 101.0 126.998703 18.0 127.669601 14.0 131.032898 70.0 141.015594 55.0 143.033005 333.0 149.043594 44.0 152.993896 42.0 161.043701 407.0 179.054199 587.0 179.072205 31.0 203.053299 27.0 220.092499 18.0 220.112793 32.0 221.064896 677.0 241.009903 17.0 245.065399 47.0 255.230301 64.0 263.075195 132.0 280.260986 38.0 283.262512 17.0 309.277802 18.0 344.993103 26.0 534.484619 38.0 650.737671 17.0 696.537781 129.0 858.590576 402.0 859.583923 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340026 PEPMASS=806.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ACARBOSE (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340026 SCANS=18487 87.0065 227.0 87.007301 329.0 87.008003 284.0 87.008797 170.0 97.028198 133.0 101.021004 212.0 101.021896 399.0 101.022903 568.0 101.023903 491.0 101.024803 297.0 161.039993 338.0 161.042007 667.0 161.0439 999.0 161.045898 937.0 161.047806 586.0 161.049698 261.0 216.082199 160.0 216.085205 259.0 216.088196 274.0 216.091202 180.0 242.098602 168.0 242.102203 248.0 242.105804 221.0 242.109299 134.0 246.099197 124.0 260.110291 194.0 260.114288 255.0 260.118286 204.0 276.1073 183.0 276.111694 162.0 320.126007 158.0 320.131409 259.0 320.136902 275.0 320.142303 181.0 362.129486 269.0 362.135986 564.0 362.142609 875.0 362.149109 863.0 362.155609 549.0 362.162201 255.0 404.147614 128.0 404.155304 186.0 404.162994 158.0 524.173279 175.0 524.184692 324.0 524.196106 451.0 524.20752 374.0 524.218872 222.0 566.202881 121.0 686.252014 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340027 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340027 SCANS=18488 71.0485 131.0 73.027802 12.0 81.032898 73.0 83.0485 20.0 85.027802 12.0 87.043503 12.0 95.048599 31.0 97.064598 11.0 99.043503 129.0 99.079903 39.0 101.059196 999.0 107.048599 20.0 107.0849 14.0 109.064301 172.0 111.043404 20.0 113.022598 10.0 113.059303 11.0 122.035797 109.0 123.0438 69.0 123.080002 834.0 125.059196 195.0 127.074898 151.0 129.054199 219.0 135.0802 27.0 136.051498 19.0 137.095703 16.0 139.075104 12.0 141.090698 11.0 149.059296 10.0 151.075104 899.0 153.054306 17.0 161.132004 10.0 163.075104 33.0 165.090698 21.0 167.070099 627.0 173.132202 16.0 177.127304 25.0 179.069901 13.0 179.1064 13.0 195.065308 399.0 217.122894 22.0 235.133301 57.0 253.1436 21.0 261.170807 28.0 279.122589 13.0 297.134186 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340028 PEPMASS=321.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-chlorobiphenyl (delta mass: 117.999 Da; putative annotation: N/A; putative formula: C6H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340028 SCANS=18489 71.0121 32.0 79.955704 40.0 95.012299 36.0 103.053902 23.0 109.028 45.0 115.002197 76.0 119.048798 41.0 123.007401 117.0 124.015503 18.0 125.023102 88.0 131.048996 25.0 147.043701 49.0 149.023102 19.0 151.002396 31.0 153.018494 18.0 159.044006 50.0 161.023193 37.0 161.059799 19.0 163.038605 34.0 164.115204 18.0 166.998001 35.0 167.037201 203.0 169.013199 218.0 173.023804 19.0 174.031204 21.0 175.039001 64.0 177.055298 19.0 187.039093 55.0 189.018799 30.0 190.026505 39.0 191.034103 201.0 203.034195 999.0 205.046707 20.0 205.097595 71.0 213.018494 19.0 215.034607 67.0 229.013794 22.0 231.029404 63.0 233.045105 57.0 235.024399 162.0 241.014008 21.0 245.045593 23.0 247.024597 30.0 259.024689 277.0 277.035614 465.0 277.070709 46.0 285.003693 28.0 321.025391 76.0 321.062103 175.0 321.104309 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340029 PEPMASS=690.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 497.2443 Da; putative annotation: N/A; putative formula: C27H36N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340029 SCANS=18490 71.014702 19.0 73.036201 18.0 85.029198 51.0 98.9272 18.0 101.023697 73.0 103.003998 38.0 109.031502 24.0 111.045403 19.0 113.022301 196.0 117.018303 17.0 119.0354 46.0 127.040703 151.0 131.035202 172.0 133.013107 79.0 134.014603 17.0 141.027496 19.0 143.034195 73.0 145.056396 33.0 151.041199 38.0 157.011703 21.0 157.027802 24.0 161.043701 77.0 163.0233 42.0 175.020996 92.0 179.055496 68.0 187.059097 25.0 193.035202 999.0 194.038193 73.0 212.656296 22.0 273.097992 56.0 289.096985 18.0 308.223602 22.0 338.389008 18.0 349.11731 44.0 435.152191 671.0 436.158997 75.0 439.320801 610.0 440.323914 87.0 453.16391 64.0 586.240723 25.0 615.214783 38.0 637.776184 28.0 646.283875 42.0 666.399597 19.0 667.289429 254.0 667.7948 170.0 667.862915 22.0 668.302979 19.0 677.357727 208.0 678.364197 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340030 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C8_Hand_swab_Apple_Apple2:scan:73 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340030 SCANS=18491 59.013302 129.0 71.0131 151.0 73.029198 111.0 83.013496 29.0 85.028801 29.0 87.008301 999.0 89.0242 167.0 95.014297 18.0 97.029297 60.0 101.0243 252.0 113.024498 167.0 115.040001 10.0 119.034698 75.0 131.035202 19.0 143.034607 58.0 161.045898 366.0 179.057098 204.0 221.066299 129.0 263.076599 28.0 281.088196 22.0 341.111511 30.0 383.120697 89.0 425.134186 29.0 503.162415 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340031 PEPMASS=276.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 127.8867 Da; putative annotation: N/A; putative formula: S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_D_Geodermatophilaceae_bacterium_URHA0031______Run178:scan:3261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340031 SCANS=18492 54.528198 240.0 59.012501 249.0 62.7808 181.0 66.193001 211.0 71.012703 335.0 81.185898 209.0 89.023003 999.0 101.0233 445.0 111.043602 206.0 137.656799 208.0 149.044495 460.0 173.895004 230.0 189.630402 239.0 236.645599 260.0 276.932312 936.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340032 PEPMASS=293.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 101.0323 Da; putative annotation: N/A; putative formula: CH3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_10ng_pH2_1_neg:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340032 SCANS=18493 99.041702 24.0 101.020203 18.0 125.010902 89.0 137.042694 32.0 163.048492 43.0 191.032806 50.0 192.040207 314.0 193.084106 17.0 221.068405 50.0 231.085403 40.0 236.013504 25.0 249.089203 999.0 293.026886 43.0 293.062012 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340033 PEPMASS=617.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 292.1994 Da; putative annotation: N/A; putative formula: C13H28N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0156:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340033 SCANS=18494 78.918404 26.0 79.956596 21.0 80.916397 34.0 91.921997 15.0 116.869797 10.0 187.3862 11.0 197.027802 21.0 250.853897 14.0 252.851303 21.0 291.200287 309.0 311.168915 179.0 325.184692 999.0 325.225098 10.0 434.773804 12.0 462.7854 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340034 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 192.0642 Da; putative annotation: N/A; putative formula: C8H16OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340034 SCANS=18495 59.013699 166.0 59.724499 51.0 71.013901 143.0 72.993103 84.0 75.008904 732.0 76.970299 111.0 79.537804 67.0 80.0383 74.0 81.046097 127.0 83.093803 57.0 85.029297 78.0 107.418999 74.0 110.073402 999.0 165.041595 614.0 180.115402 139.0 230.2789 82.0 264.871796 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340035 PEPMASS=517.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 354.2029 Da; putative annotation: N/A; putative formula: C16H22N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:5009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340035 SCANS=18496 57.033798 410.0 57.034199 639.0 57.034599 691.0 57.035099 465.0 59.012798 371.0 59.013199 685.0 59.013599 999.0 59.014099 934.0 59.0145 577.0 59.0149 246.0 61.987499 409.0 61.987999 652.0 61.9884 722.0 61.988899 491.0 61.989399 249.0 67.249001 302.0 67.249496 426.0 67.25 373.0 67.250603 254.0 71.013496 240.0 73.0289 304.0 73.029503 375.0 73.030098 275.0 85.029099 247.0 87.007004 394.0 87.007797 706.0 87.008499 983.0 87.0093 838.0 87.010101 495.0 89.023903 270.0 97.064301 273.0 97.065201 434.0 97.066101 456.0 97.067001 297.0 99.043999 342.0 99.044998 453.0 99.045898 355.0 113.058899 247.0 113.059998 403.0 113.061096 454.0 113.062302 306.0 127.039299 301.0 127.040604 302.0 143.069107 313.0 143.070801 452.0 143.072403 405.0 143.074005 244.0 145.049606 252.0 173.044693 323.0 173.046799 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340036 PEPMASS=219.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 26.0407 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340036 SCANS=18497 41.0023 200.0 42.0 200.0 53.631401 171.0 54.8517 171.0 55.015301 171.0 57.0317 171.0 59.009998 599.0 60.016102 171.0 61.986401 200.0 63.959202 171.0 65.993797 171.0 69.032898 200.0 71.014503 200.0 73.007301 400.0 74.9888 200.0 79.957199 171.0 80.967003 200.0 83.0056 200.0 83.999603 171.0 85.028 599.0 86.018402 171.0 87.044601 599.0 89.0093 200.0 91.025398 171.0 92.008202 200.0 93.031502 200.0 94.975899 171.0 96.962601 171.0 97.887901 171.0 101.017403 400.0 104.0084 200.0 109.028198 200.0 113.032303 599.0 119.045097 400.0 132.025299 200.0 133.010605 200.0 145.082199 200.0 147.033798 999.0 154.9319 200.0 156.990707 200.0 159.054092 200.0 162.008194 200.0 173.024307 200.0 174.040695 200.0 175.034103 200.0 200.955597 200.0 203.155106 171.0 204.109695 200.0 217.083496 171.0 219.173706 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340037 PEPMASS=676.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 497.3713 Da; putative annotation: N/A; putative formula: C28H51NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340037 SCANS=18498 51.088299 109.0 51.9226 109.0 59.012402 836.0 69.1567 135.0 69.5485 102.0 71.012199 249.0 77.249702 111.0 89.022903 999.0 101.022903 480.0 112.9841 318.0 113.023102 271.0 119.033798 449.0 125.095901 400.0 179.055893 120.0 187.096802 497.0 194.7939 145.0 217.106201 143.0 220.519104 134.0 281.285095 272.0 360.414093 139.0 375.157196 133.0 382.333588 500.0 425.744202 134.0 496.366608 205.0 676.441101 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340038 PEPMASS=274.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 81.0578 Da; putative annotation: N/A; putative formula: C5H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340038 SCANS=18499 53.614101 199.0 56.9814 289.0 59.012402 528.0 69.818604 999.0 71.012604 418.0 72.854897 223.0 72.991699 712.0 84.686096 250.0 85.028297 334.0 89.022697 365.0 96.238998 236.0 96.778801 461.0 98.059799 377.0 103.918999 273.0 104.547302 232.0 113.022797 441.0 114.949898 426.0 131.033707 354.0 201.9608 426.0 212.325394 235.0 229.956604 472.0 229.988297 655.0 256.082886 456.0 273.948608 317.0 273.976715 252.0 274.093292 932.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340039 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 114.0682 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340039 SCANS=18500 59.0135 75.0 59.024101 168.0 71.016899 64.0 73.031502 56.0 83.015099 40.0 85.066902 60.0 85.072403 20.0 89.0242 155.0 113.026299 70.0 119.033401 215.0 125.022903 24.0 131.034698 162.0 131.072205 744.0 161.045395 388.0 179.053802 205.0 221.066696 390.0 455.180603 999.0 455.209991 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340040 PEPMASS=894.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 714.9797 Da; putative annotation: N/A; putative formula: C22H17N7O13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E2_swab_blank:scan:4261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340040 SCANS=18501 59.0131 999.0 63.6255 159.0 68.994301 153.0 71.013 692.0 77.3974 167.0 83.049301 164.0 89.024101 704.0 94.980003 150.0 97.354698 187.0 101.0243 744.0 112.985802 324.0 113.024498 267.0 119.036003 260.0 179.057495 245.0 256.885986 181.0 261.304413 207.0 262.837708 189.0 276.862701 192.0 281.939209 416.0 433.426086 201.0 438.398499 435.0 543.963013 247.0 572.253296 220.0 805.987 299.0 811.703796 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340041 PEPMASS=489.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 1.9946 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D12_564:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340041 SCANS=18502 51.6427 79.0 56.934799 79.0 58.171501 76.0 59.0131 416.0 59.555801 83.0 71.013298 288.0 73.028999 284.0 83.284302 88.0 89.024101 151.0 91.890297 200.0 93.3825 89.0 97.029198 137.0 98.433098 85.0 101.024498 999.0 106.874199 99.0 113.024696 92.0 121.011803 97.0 125.024498 201.0 143.035004 239.0 146.742798 96.0 161.045593 183.0 163.061905 109.0 205.071793 173.0 222.242203 91.0 247.082199 129.0 301.838287 123.0 304.132294 102.0 323.0979 108.0 367.121704 156.0 405.656006 104.0 469.156006 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340042 PEPMASS=190.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 57.011 Da; putative annotation: N/A; putative formula: C2H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:5671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340042 SCANS=18503 60.017899 792.0 61.9888 999.0 65.013496 256.0 65.019096 57.0 65.999397 115.0 66.010803 229.0 67.030602 173.0 68.010101 174.0 68.016998 174.0 73.024399 120.0 79.028503 282.0 81.010597 63.0 81.045403 127.0 90.011597 67.0 94.029099 68.0 95.025597 69.0 96.056297 69.0 106.038902 508.0 107.025703 73.0 108.060997 366.0 109.044701 147.0 120.019699 579.0 120.065102 463.0 121.046303 155.0 133.057404 854.0 135.016602 246.0 147.012207 171.0 147.024094 427.0 160.066193 178.0 162.028793 269.0 163.063599 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340043 PEPMASS=616.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 113.0828 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340043 SCANS=18504 57.0331 11.0 59.012501 80.0 71.012398 112.0 73.028 57.0 78.957497 13.0 84.043999 14.0 85.028 29.0 87.007202 11.0 89.023003 122.0 91.797897 12.0 96.968002 11.0 98.947601 17.0 101.023003 191.0 110.096397 11.0 113.022903 59.0 119.033401 37.0 126.090797 13.0 128.034195 22.0 130.085999 999.0 131.0336 12.0 131.089706 16.0 140.106705 52.0 143.033707 10.0 152.106796 128.0 154.060898 15.0 161.0448 18.0 164.107101 24.0 170.117294 53.0 172.097 12.0 179.054993 44.0 182.118195 24.0 194.117996 27.0 202.107697 22.0 214.108704 28.0 221.065994 36.0 383.119904 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340044 PEPMASS=665.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 486.1615 Da; putative annotation: Gentianose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340044 SCANS=18505 59.012199 144.0 59.0126 253.0 59.0131 341.0 59.0135 275.0 59.013901 153.0 71.011497 102.0 71.012001 229.0 71.012604 509.0 71.013199 831.0 71.013702 999.0 71.014297 717.0 71.0149 381.0 72.992401 91.0 83.012901 102.0 83.013603 108.0 85.027901 154.0 85.028603 243.0 85.029404 256.0 85.030098 165.0 89.024002 113.0 89.024696 103.0 101.0224 188.0 101.023399 317.0 101.0243 367.0 101.025299 244.0 101.026299 114.0 119.032402 122.0 119.0336 215.0 119.034897 260.0 119.036102 180.0 179.051193 132.0 179.053497 276.0 179.055695 430.0 179.057999 422.0 179.060303 257.0 179.062607 105.0 221.061295 184.0 221.064499 317.0 221.067596 379.0 221.070694 271.0 221.073807 144.0 323.088898 115.0 323.094391 207.0 323.099915 257.0 323.105408 186.0 383.104004 136.0 383.111115 254.0 383.118195 362.0 383.125305 317.0 383.132385 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340045 PEPMASS=485.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 144.0435 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARATE; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:11357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340045 SCANS=18506 47.303799 223.0 57.035198 312.0 58.2691 231.0 59.014 603.0 71.014198 296.0 87.009201 278.0 89.024498 443.0 101.024399 442.0 179.056503 249.0 341.111115 999.0 383.115295 327.0 485.151611 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340046 PEPMASS=851.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 702.4191 Da; putative annotation: N/A; putative formula: C36H62O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340046 SCANS=18507 59.012402 34.0 71.012497 232.0 73.028198 21.0 85.028198 68.0 87.007401 20.0 87.0439 84.0 89.023102 128.0 95.012604 21.0 99.0075 18.0 101.023201 45.0 101.059601 123.0 113.023201 331.0 131.033905 351.0 137.0233 12.0 143.070297 18.0 149.044601 99.0 191.055496 999.0 245.066605 47.0 249.098007 13.0 253.2173 24.0 261.098206 28.0 263.077393 389.0 293.125092 23.0 365.145386 12.0 619.37207 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340047 PEPMASS=765.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 676.4041 Da; putative annotation: N/A; putative formula: C37H61N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340047 SCANS=18508 58.0047 45.0 59.012501 436.0 69.444603 12.0 71.012497 475.0 72.9916 30.0 85.028198 72.0 86.454201 10.0 87.007301 20.0 87.0438 402.0 89.023102 999.0 101.023201 80.0 101.059601 257.0 113.023201 181.0 119.0336 34.0 131.033798 266.0 149.044495 548.0 241.954803 10.0 253.217102 374.0 277.215912 11.0 333.15509 84.0 569.369629 108.0 587.375122 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340048 PEPMASS=944.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 603.4151 Da; putative annotation: N/A; putative formula: C36H53N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340048 SCANS=18509 68.026398 258.0 71.012497 211.0 73.028099 72.0 79.878098 52.0 80.203201 64.0 83.012199 59.0 85.028397 121.0 87.991302 56.0 89.023201 135.0 90.928398 55.0 101.022797 287.0 103.863403 66.0 113.022903 140.0 119.127197 53.0 127.038902 75.0 132.338806 52.0 161.044495 196.0 222.293793 58.0 271.319397 53.0 294.940887 55.0 387.733795 71.0 541.22113 65.0 543.388123 75.0 620.416016 324.0 766.471924 284.0 778.536621 74.0 892.438782 66.0 898.517029 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340049 PEPMASS=537.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 192.0623 Da; putative annotation: N/A; putative formula: C11H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340049 SCANS=18510 56.849899 70.0 59.0131 123.0 62.435299 70.0 71.013199 101.0 77.295197 90.0 78.724403 71.0 82.952202 97.0 83.049698 101.0 89.023903 88.0 90.364304 85.0 101.0242 111.0 102.438499 82.0 109.029404 217.0 121.029297 362.0 123.008698 162.0 125.0242 442.0 135.045303 187.0 135.3983 82.0 141.345306 87.0 164.433701 88.0 165.055405 745.0 166.058594 91.0 169.014099 999.0 179.071198 252.0 191.371994 88.0 201.055801 102.0 205.087097 351.0 206.089996 99.0 209.341003 88.0 211.025101 105.0 227.068802 86.0 228.124695 97.0 228.186096 97.0 246.175201 82.0 246.503998 88.0 247.025406 92.0 253.138107 99.0 300.999207 146.0 316.731293 77.0 326.197388 79.0 327.123688 359.0 328.127197 196.0 345.133911 296.0 346.136688 91.0 355.118408 175.0 397.805115 99.0 405.452087 99.0 417.154388 144.0 490.320801 99.0 528.6745 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340050 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340050 SCANS=18511 59.012798 620.0 61.987499 83.0 71.012802 275.0 73.028503 622.0 75.007698 349.0 78.958099 92.0 83.012604 148.0 89.023399 694.0 96.008102 717.0 101.023399 616.0 109.963898 64.0 113.023499 144.0 114.055099 403.0 115.0028 167.0 117.0187 102.0 117.054802 999.0 125.022903 108.0 127.050301 510.0 128.034607 159.0 131.034103 158.0 143.0336 69.0 149.044693 211.0 161.044495 349.0 178.533005 64.0 207.087006 95.0 222.715103 72.0 224.067795 723.0 224.1035 146.0 241.012207 232.0 293.088104 783.0 339.091492 863.0 339.125488 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340051 PEPMASS=441.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 292.1187 Da; putative annotation: N/A; putative formula: C11H21N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340051 SCANS=18512 50.943501 142.0 51.584702 128.0 59.012798 616.0 67.526604 126.0 69.033401 185.0 70.292 134.0 71.013 789.0 73.028297 400.0 75.007599 299.0 83.398804 157.0 85.028503 164.0 87.007599 203.0 89.023499 999.0 97.028297 568.0 99.007698 354.0 101.0233 364.0 103.002602 159.0 113.023499 337.0 116.0709 272.0 128.033997 368.0 130.997406 383.0 131.033997 502.0 138.091293 857.0 139.094696 592.0 141.018295 401.0 156.102097 715.0 157.105896 759.0 187.410294 145.0 198.076294 467.0 200.092407 254.0 201.095306 435.0 204.676697 169.0 243.105606 174.0 261.116486 378.0 263.076813 214.0 291.071808 480.0 309.082306 172.0 354.256195 131.0 441.122589 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340052 PEPMASS=365.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 24.048 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340052 SCANS=18513 59.012798 919.0 61.987499 195.0 71.012703 283.0 73.028198 197.0 74.023598 358.0 78.958 313.0 85.028099 171.0 87.007599 588.0 89.023399 426.0 93.786201 133.0 96.968697 123.0 97.028297 190.0 101.023003 295.0 113.023201 252.0 125.023102 166.0 128.034103 275.0 164.070099 189.0 170.080704 139.0 171.005096 350.0 190.050201 190.0 201.122101 170.0 217.692703 137.0 234.373093 140.0 245.114502 999.0 253.010498 400.0 273.063995 246.0 323.098694 272.0 365.107605 552.0 365.157196 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340053 PEPMASS=580.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylmethionine (delta mass: 303.1585 Da; putative annotation: N/A; putative formula: C16H21N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample10_1295_PelletNEG:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340053 SCANS=18514 52.597099 12.0 56.351501 15.0 70.157097 12.0 72.308701 13.0 73.039703 97.0 82.028503 30.0 94.214401 10.0 105.219398 12.0 112.296898 12.0 116.070297 13.0 128.0345 999.0 146.060501 41.0 148.042694 82.0 167.082001 166.0 211.071793 40.0 215.086197 135.0 220.1082 14.0 221.093307 50.0 224.819595 22.0 224.840302 14.0 228.102997 47.0 259.075806 437.0 259.107391 16.0 320.163788 12.0 355.175507 13.0 389.116608 12.0 399.178589 13.0 580.243591 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340054 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-1-E208_IR002_317:scan:5454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340054 SCANS=18515 50.6245 90.0 54.8395 98.0 55.8741 93.0 57.032902 146.0 59.0121 187.0 66.561501 126.0 66.605698 107.0 71.012199 177.0 71.543098 109.0 75.006897 994.0 85.027901 220.0 87.006798 117.0 102.551804 109.0 116.701599 124.0 118.259697 139.0 129.0177 243.0 207.050003 236.0 297.082306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340055 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly (delta mass: 26.0153 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340055 SCANS=18516 70.0299 11.0 74.024902 27.0 78.959396 18.0 82.030197 145.0 84.045898 41.0 85.041199 121.0 98.061996 15.0 110.0261 14.0 111.057701 27.0 112.029099 56.0 112.041298 20.0 113.036903 39.0 113.073303 77.0 124.040802 33.0 128.035797 62.0 128.108398 14.0 141.067001 977.0 167.044693 48.0 167.0811 44.0 185.054993 999.0 229.082703 173.0 229.116394 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340056 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:61:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340056 SCANS=18517 75.811096 13.0 83.614601 18.0 107.051498 207.0 119.051399 25.0 149.523193 16.0 151.086197 18.0 178.085403 999.0 178.101303 34.0 181.075104 36.0 204.987396 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340057 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_080:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340057 SCANS=18518 57.0336 709.0 59.012501 999.0 71.013199 274.0 72.991997 705.0 73.028397 581.0 75.008499 268.0 83.011597 256.0 85.028801 377.0 87.0075 452.0 95.012199 293.0 95.0494 261.0 97.028603 439.0 97.064499 263.0 99.006897 361.0 107.048897 284.0 109.0644 626.0 111.0429 350.0 113.0233 374.0 115.038696 304.0 121.064796 426.0 123.080498 290.0 125.0588 421.0 135.0802 542.0 137.058502 470.0 137.095993 343.0 145.100403 294.0 163.073898 685.0 163.110596 458.0 181.087296 328.0 207.102295 617.0 246.131195 245.0 269.104614 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340058 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:4812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340058 SCANS=18519 54.9356 132.0 59.012901 170.0 59.013401 185.0 59.013802 142.0 71.012001 159.0 71.012497 437.0 71.0131 743.0 71.013702 924.0 71.014198 683.0 71.014801 382.0 72.992104 192.0 72.992699 226.0 72.993202 189.0 75.007004 322.0 75.007698 625.0 75.008301 904.0 75.008904 780.0 75.009499 462.0 75.010101 168.0 85.029297 168.0 85.029999 158.0 89.023201 167.0 89.024002 258.0 89.024803 279.0 89.025597 217.0 99.008202 150.0 99.009102 151.0 101.022797 149.0 101.023804 219.0 101.024696 229.0 101.025703 170.0 117.018501 149.0 117.019699 140.0 147.0289 186.0 147.030594 192.0 147.032303 142.0 167.233002 130.0 237.057205 177.0 237.060593 258.0 237.064102 265.0 237.067596 198.0 297.071411 309.0 297.076202 651.0 297.081085 999.0 297.085907 951.0 297.09079 590.0 297.095612 261.0 297.149994 143.0 297.154907 166.0 297.159698 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340059 PEPMASS=467.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 378.1156 Da; putative annotation: N/A; putative formula: C28H14N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:4248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340059 SCANS=18520 58.005299 113.0 58.005699 111.0 59.012402 141.0 59.012901 302.0 59.013302 391.0 59.013699 291.0 59.014099 138.0 71.011703 115.0 71.012299 392.0 71.012901 722.0 71.013496 999.0 71.014 825.0 71.014603 482.0 71.015198 158.0 72.992599 130.0 72.993103 136.0 85.027603 178.0 85.028397 373.0 85.029099 577.0 85.0299 578.0 85.030602 368.0 85.031403 173.0 87.008301 153.0 87.009102 190.0 87.009804 164.0 89.023102 135.0 89.023903 219.0 89.024696 343.0 89.025497 192.0 97.029404 122.0 97.030296 112.0 101.022697 137.0 101.023598 214.0 101.024597 236.0 101.025597 186.0 113.021202 171.0 113.0224 408.0 113.023499 663.0 113.024696 669.0 113.025803 430.0 113.026901 209.0 161.043701 108.0 161.0457 150.0 161.047607 140.0 210.197403 105.0 221.060699 119.0 221.063797 179.0 221.066895 197.0 221.070099 159.0 392.921906 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340060 PEPMASS=752.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 493.4885 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:26856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340060 SCANS=18521 59.014 11.0 78.959297 659.0 79.957497 16.0 80.965401 17.0 96.969803 284.0 241.012604 247.0 259.006012 12.0 259.023193 119.0 572.446716 13.0 588.468079 219.0 590.456787 231.0 616.463196 13.0 752.509827 999.0 752.658875 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340061 PEPMASS=661.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 482.2366 Da; putative annotation: N/A; putative formula: C27H30N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340061 SCANS=18522 55.418701 248.0 55.699699 201.0 57.371799 188.0 58.871799 253.0 59.013199 597.0 60.5961 244.0 71.013199 700.0 84.928398 230.0 87.361801 224.0 88.376198 239.0 89.0242 736.0 90.087097 219.0 91.269302 221.0 101.024498 388.0 119.035301 377.0 119.923103 239.0 164.311707 298.0 179.0569 319.0 289.2323 264.0 344.286011 318.0 615.2854 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340062 PEPMASS=543.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 394.1239 Da; putative annotation: N/A; putative formula: C23H22O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340062 SCANS=18523 50.6745 115.0 59.012402 999.0 63.987301 110.0 64.841499 117.0 69.2155 143.0 71.012299 453.0 73.696404 149.0 88.358398 143.0 89.022903 283.0 96.958603 845.0 96.968201 136.0 98.632202 136.0 101.022697 257.0 113.022697 328.0 131.0336 209.0 146.761505 163.0 245.120895 204.0 248.105499 528.0 263.078186 220.0 278.115387 164.0 293.140503 219.0 305.089294 398.0 330.5784 160.0 337.128113 217.0 543.170471 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340063 PEPMASS=441.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 279.9677 Da; putative annotation: N/A; putative formula: C4H11O8P3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_18-01:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340063 SCANS=18524 59.013199 336.0 65.866096 80.0 66.218597 69.0 67.623901 67.0 71.013298 324.0 73.029099 147.0 73.642502 84.0 74.644501 79.0 78.402603 85.0 85.029099 105.0 87.008499 821.0 91.912498 130.0 96.959999 89.0 97.029404 126.0 101.024399 999.0 102.027802 104.0 104.4132 93.0 108.489304 83.0 113.024399 198.0 125.024498 133.0 128.506607 92.0 132.784897 81.0 133.267899 74.0 137.155304 93.0 143.035095 999.0 143.132004 90.0 158.865906 82.0 161.0457 152.0 164.891998 101.0 166.087997 109.0 197.022293 135.0 221.146805 100.0 275.703705 99.0 283.835114 95.0 297.799194 92.0 311.504211 93.0 347.543091 102.0 359.031189 577.0 360.035187 164.0 361.028809 233.0 395.007996 789.0 397.005005 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340064 PEPMASS=426.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 247.9422 Da; putative annotation: N/A; putative formula: C3N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340064 SCANS=18525 71.012604 304.0 72.015999 18.0 72.991898 31.0 75.007698 18.0 78.957802 28.0 82.953102 76.0 84.007896 616.0 84.949997 67.0 85.011299 19.0 86.023598 64.0 87.007599 361.0 88.986702 19.0 89.0233 999.0 90.026604 63.0 99.0075 11.0 101.016403 11.0 101.0233 314.0 102.026703 18.0 103.918999 21.0 104.926804 30.0 113.0233 231.0 114.026604 26.0 118.965103 81.0 119.033897 477.0 120.037102 32.0 131.0336 60.0 143.034195 84.0 149.0448 48.0 158.924393 18.0 161.0448 127.0 179.055405 315.0 180.059494 43.0 195.050598 21.0 341.109192 199.0 342.112701 55.0 343.113892 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340065 PEPMASS=419.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 224.1045 Da; putative annotation: N/A; putative formula: C12H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340065 SCANS=18526 50.337502 67.0 56.148499 82.0 59.012299 162.0 66.223701 61.0 68.0924 67.0 71.0121 95.0 73.466698 64.0 75.007599 125.0 78.957703 208.0 84.3265 76.0 85.312599 68.0 87.043701 138.0 89.0224 101.0 99.0439 197.0 123.0439 201.0 125.059196 127.0 127.917999 92.0 138.030899 248.0 139.038605 103.0 153.018295 76.0 153.054596 999.0 161.0233 83.0 165.055893 102.0 166.025894 136.0 167.020004 179.0 167.033005 101.0 177.054993 202.0 178.026199 159.0 179.032898 116.0 181.049896 84.0 193.0504 321.0 195.064697 105.0 197.044495 91.0 204.042496 85.0 221.080994 100.0 225.040405 281.0 358.106201 175.0 359.114014 674.0 373.129608 944.0 389.123505 500.0 404.147797 994.0 419.176208 928.0 419.226288 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340066 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340066 SCANS=18527 58.005402 49.0 59.013199 489.0 61.176998 43.0 69.0737 46.0 71.013397 676.0 73.028999 157.0 74.568703 35.0 80.2472 40.0 85.029198 79.0 89.024101 999.0 99.008797 265.0 99.334297 53.0 101.024399 463.0 111.0271 46.0 113.024399 54.0 119.034798 38.0 125.0242 48.0 131.035004 161.0 137.0242 54.0 143.0345 52.0 149.045303 680.0 163.918503 46.0 191.056198 181.0 193.525101 39.0 204.463806 47.0 221.066406 104.0 243.453003 40.0 251.077896 109.0 311.097595 123.0 373.322296 44.0 417.137909 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340067 PEPMASS=210.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 14.949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:9278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340067 SCANS=18528 51.042 15.0 51.2057 17.0 55.636002 16.0 56.931198 17.0 57.033298 128.0 59.012501 484.0 67.017601 39.0 69.026398 17.0 71.012497 84.0 72.991699 162.0 73.028 121.0 75.007301 567.0 78.957703 41.0 80.963799 23.0 81.343399 22.0 84.096603 18.0 85.028099 659.0 86.031303 38.0 87.003304 13.0 87.007301 612.0 89.023003 46.0 92.066101 19.0 93.033203 48.0 99.007401 81.0 101.023102 55.0 110.071198 150.0 111.000702 24.0 111.007401 999.0 112.010902 55.0 113.034302 54.0 117.018204 84.0 125.022903 67.0 127.0383 30.0 129.018204 225.0 131.081604 43.0 141.000595 30.0 144.007797 44.0 154.061005 131.0 154.997192 31.0 156.011505 24.0 173.008301 69.0 174.991898 52.0 191.019394 101.0 191.055496 584.0 192.022003 19.0 192.057693 34.0 195.049896 258.0 197.9375 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340068 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 186.1416 Da; putative annotation: N/A; putative formula: C14H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_074:scan:3588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340068 SCANS=18529 57.033298 644.0 59.012402 999.0 71.012901 218.0 71.048897 162.0 72.992104 399.0 73.028 763.0 83.0485 335.0 85.028397 278.0 87.006897 426.0 87.043602 240.0 96.958801 173.0 97.027496 206.0 99.043297 212.0 111.043404 240.0 111.079697 202.0 113.021896 207.0 113.0588 175.0 123.079002 248.0 125.059196 355.0 137.095093 264.0 151.075104 195.0 151.110992 228.0 153.087494 215.0 161.092804 245.0 165.090103 263.0 177.123703 187.0 178.251801 230.0 187.110901 281.0 189.127396 308.0 191.105606 200.0 203.106796 227.0 203.143402 227.0 215.141205 336.0 229.159393 209.0 231.134796 221.0 273.183899 340.0 291.192291 315.0 300.262787 177.0 303.147186 196.0 335.180786 580.0 379.173889 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340069 PEPMASS=229.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 57.0105 Da; putative annotation: N/A; putative formula: C2H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:8547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340069 SCANS=18530 93.029602 167.0 108.018204 60.0 109.023102 30.0 127.059196 130.0 130.038406 66.0 145.029495 208.0 146.038696 157.0 154.037704 36.0 155.046906 54.0 157.025497 72.0 172.048492 999.0 173.057404 228.0 183.038605 78.0 186.030396 39.0 199.035095 81.0 200.046707 612.0 229.0448 458.0 229.058594 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340070 PEPMASS=849.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 508.2158 Da; putative annotation: N/A; putative formula: C28H28N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340070 SCANS=18531 59.012798 236.0 71.012802 288.0 87.0075 544.0 89.0233 388.0 99.044098 942.0 99.892899 150.0 101.023399 333.0 101.059601 417.0 113.0233 427.0 113.059502 347.0 115.8209 135.0 124.777397 139.0 141.054703 403.0 143.033905 170.0 161.044601 243.0 179.055206 160.0 180.607407 142.0 303.503204 626.0 321.934998 154.0 323.097595 552.0 329.732788 166.0 341.108185 999.0 423.149689 993.0 425.164795 162.0 454.183197 151.0 465.631805 167.0 741.724121 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340071 PEPMASS=315.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 85.9397 Da; putative annotation: N/A; putative formula: CH-2N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_94:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340071 SCANS=18532 199.021698 632.0 229.103104 453.0 243.024994 777.0 271.042603 999.0 315.042786 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340072 PEPMASS=569.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 372.1209 Da; putative annotation: N/A; putative formula: C20H20O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098487_n:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340072 SCANS=18533 51.5369 21.0 59.012299 159.0 64.242599 23.0 64.931396 27.0 65.889999 28.0 67.230698 31.0 69.940102 24.0 71.012199 73.0 85.028099 56.0 87.007202 26.0 89.0233 34.0 101.022903 73.0 105.7761 28.0 111.0802 277.0 113.022903 31.0 121.028297 45.0 123.043701 46.0 125.0597 35.0 137.023407 45.0 138.031693 38.0 145.085999 29.0 151.038498 42.0 153.054703 284.0 154.057404 37.0 155.070404 806.0 165.054504 54.0 181.014206 111.0 182.021194 93.0 183.0289 168.0 193.050598 31.0 195.065002 66.0 196.037796 40.0 197.045105 999.0 197.081894 50.0 198.048096 78.0 199.050293 39.0 225.0392 41.0 227.070999 450.0 227.091995 36.0 239.056503 52.0 241.089203 52.0 252.175201 31.0 327.073303 50.0 328.0495 34.0 341.087311 239.0 431.704193 32.0 569.260986 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340073 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 355.9545 Da; putative annotation: N/A; putative formula: C9H13N2O3PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340073 SCANS=18534 59.012501 613.0 61.987 90.0 62.962799 94.0 71.012497 271.0 72.991699 109.0 73.028198 99.0 75.007401 200.0 78.957603 303.0 79.955803 96.0 83.012398 88.0 85.028 197.0 87.007301 501.0 88.039001 89.0 89.023003 372.0 96.958702 999.0 96.968201 581.0 100.039001 89.0 101.023003 307.0 113.023102 372.0 113.034401 98.0 115.002403 129.0 119.0336 95.0 120.011002 77.0 124.006104 350.0 124.990196 234.0 126.018303 124.0 128.033905 83.0 130.049606 92.0 131.033997 137.0 138.021896 108.0 139.006104 81.0 143.044907 308.0 144.029099 156.0 145.097107 240.0 149.044403 592.0 152.994904 79.0 154.927307 89.0 155.045105 154.0 161.044495 107.0 166.016998 376.0 176.037796 143.0 177.039703 208.0 179.055405 419.0 182.048203 307.0 186.051102 88.0 188.102997 84.0 193.035995 113.0 199.036804 240.0 232.082001 92.0 300.039215 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340074 PEPMASS=1573.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.691 Da; putative annotation: N/A; putative formula: C76H83N17O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:4438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340074 SCANS=18535 83.012802 85.0 85.028397 33.0 87.002197 44.0 87.007896 683.0 88.011002 24.0 89.0233 89.0 100.039299 53.0 101.023399 117.0 108.044701 22.0 112.039497 49.0 113.0233 137.0 119.033798 44.0 126.054901 104.0 138.055099 43.0 142.050003 150.0 143.034195 64.0 150.055298 32.0 152.297195 19.0 154.050003 216.0 155.0522 21.0 161.044693 36.0 168.065704 64.0 170.045395 43.0 179.055099 44.0 184.060699 24.0 202.073807 28.0 272.078888 24.0 281.248596 88.0 290.087799 999.0 291.090607 169.0 303.231903 28.0 305.014709 29.0 305.050201 59.0 364.119202 26.0 813.919373 27.0 917.666199 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340075 PEPMASS=401.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0369 Da; putative annotation: N/A; putative formula: C10H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS3_neg:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340075 SCANS=18536 134.037201 610.0 135.040604 56.0 149.060806 91.0 178.026993 87.0 193.050507 999.0 194.053894 109.0 195.056793 11.0 355.103394 192.0 356.106903 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340076 PEPMASS=855.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 662.3908 Da; putative annotation: N/A; putative formula: C43H54N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340076 SCANS=18537 100.813599 72.0 101.025803 138.0 103.003304 173.0 113.023499 120.0 113.054298 90.0 113.110298 102.0 124.868599 96.0 131.037598 144.0 153.804001 72.0 175.026794 188.0 190.024902 81.0 193.036499 999.0 198.4077 72.0 223.911606 96.0 225.0784 162.0 242.266006 96.0 248.958206 197.0 249.061493 144.0 276.108795 135.0 284.031311 132.0 327.12851 153.0 337.096191 138.0 378.9263 111.0 423.472809 123.0 425.108307 176.0 428.266998 93.0 474.986511 96.0 491.115112 132.0 502.0513 114.0 531.577209 78.0 537.186218 135.0 614.323975 81.0 615.34967 117.0 617.648987 102.0 682.122314 105.0 707.678711 78.0 714.250488 105.0 729.252075 78.0 770.666626 78.0 819.135681 150.0 840.376709 123.0 851.413574 75.0 853.390808 413.0 854.339783 84.0 854.383606 156.0 854.477905 93.0 855.172485 162.0 855.404114 601.0 855.518799 120.0 855.579285 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340077 PEPMASS=443.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 233.0657 Da; putative annotation: N/A; putative formula: C8H15N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_C1-C12_NEG:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340077 SCANS=18538 54.869099 37.0 58.725601 36.0 75.780098 40.0 92.842796 39.0 99.0513 31.0 100.567596 33.0 104.648903 33.0 117.940102 34.0 127.329597 36.0 134.037201 57.0 135.044907 36.0 139.842407 41.0 140.694504 36.0 145.152298 35.0 148.115295 41.0 149.061005 41.0 151.064194 36.0 173.521103 560.0 181.085297 33.0 183.8479 40.0 193.051102 185.0 208.440201 38.0 210.076599 999.0 211.081406 60.0 217.036606 46.0 232.059799 63.0 398.453186 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340078 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 176.0892 Da; putative annotation: N/A; putative formula: C8H18P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060085:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340078 SCANS=18539 103.283302 16.0 113.0121 434.0 124.0336 11.0 139.1548 23.0 156.809097 11.0 174.950302 655.0 176.121399 11.0 185.066498 999.0 186.228394 15.0 193.092194 86.0 231.109802 20.0 314.672607 21.0 317.072998 17.0 318.343109 12.0 325.168915 12.0 342.105408 10.0 343.162811 27.0 344.26709 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340079 PEPMASS=594.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 401.2377 Da; putative annotation: N/A; putative formula: C26H32N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340079 SCANS=18540 71.015099 17.0 71.280502 17.0 72.994797 37.0 73.0327 14.0 85.0308 29.0 89.024902 45.0 101.028603 28.0 103.001198 22.0 111.329803 20.0 113.026001 346.0 114.029602 14.0 125.024101 14.0 127.041496 85.0 129.019104 52.0 131.035797 114.0 133.013794 75.0 143.035706 28.0 145.048203 21.0 145.225204 36.0 149.047104 30.0 157.013107 37.0 163.026703 26.0 175.028305 53.0 193.036407 999.0 194.039902 27.0 247.078903 36.0 259.080292 15.0 260.084198 14.0 265.152405 17.0 273.099915 152.0 277.088989 16.0 319.104004 14.0 326.157288 15.0 338.183289 33.0 347.200287 15.0 373.262604 14.0 394.208191 18.0 415.446991 22.0 423.148987 64.0 439.321808 600.0 440.325287 35.0 481.332214 44.0 501.325806 20.0 541.245483 31.0 550.213989 31.0 550.246704 51.0 550.761414 16.0 571.260193 246.0 571.313599 21.0 571.756287 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340080 PEPMASS=312.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 119.8891 Da; putative annotation: N/A; putative formula: CH-1O-1P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340080 SCANS=18541 59.012299 119.0 71.012398 29.0 72.9916 101.0 73.027901 23.0 74.023399 17.0 78.957497 999.0 85.027702 25.0 89.022697 33.0 92.9263 68.0 94.923401 172.0 96.920403 48.0 96.967903 79.0 101.022598 26.0 103.001999 46.0 104.033401 28.0 113.022697 99.0 116.970703 284.0 124.0056 16.0 131.033203 39.0 132.944702 40.0 133.012497 12.0 136.915604 16.0 141.014801 29.0 154.927002 17.0 155.014099 18.0 175.023499 15.0 176.910507 22.0 193.033493 390.0 214.889893 38.0 214.969406 13.0 220.897995 17.0 236.866302 30.0 238.908905 46.0 252.838806 29.0 294.8302 110.0 312.797211 20.0 312.927795 23.0 312.992096 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340081 PEPMASS=839.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 660.425 Da; putative annotation: N/A; putative formula: C39H56N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:5076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340081 SCANS=18542 59.012699 999.0 59.9655 125.0 71.013 431.0 73.028603 167.0 78.081596 122.0 81.432999 106.0 85.028603 423.0 89.023499 327.0 92.8423 104.0 94.169296 110.0 101.023201 846.0 101.153801 121.0 113.023598 438.0 124.015999 170.0 129.008896 115.0 139.106903 109.0 161.0448 554.0 171.7892 117.0 179.405304 121.0 196.516098 115.0 225.1241 211.0 225.144608 168.0 274.864899 131.0 305.522095 121.0 440.143494 124.0 751.458313 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340082 PEPMASS=739.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 74.0336 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:6300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340082 SCANS=18543 57.6157 34.0 59.012299 999.0 60.732399 39.0 71.012299 479.0 73.028 304.0 73.059097 38.0 83.012398 147.0 85.027901 90.0 89.023003 105.0 92.109299 105.0 101.023003 528.0 111.007599 167.0 113.023003 146.0 120.978203 43.0 131.033905 81.0 141.015793 82.0 155.0336 66.0 161.044601 59.0 173.008102 95.0 211.050705 46.0 290.739105 46.0 378.260498 51.0 384.258606 55.0 403.91571 46.0 435.109711 45.0 645.98999 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340083 PEPMASS=271.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 118.0246 Da; putative annotation: N/A; putative formula: C8H6O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340083 SCANS=18544 50.2472 60.0 56.912899 46.0 56.9473 58.0 64.492798 54.0 70.920097 41.0 71.590897 34.0 78.161697 38.0 84.563202 48.0 91.230698 40.0 92.7295 51.0 103.881798 34.0 108.023399 53.0 109.030701 57.0 109.994598 51.0 119.099899 61.0 123.010399 168.0 123.917297 38.0 126.002296 74.0 127.324501 30.0 135.091995 38.0 136.786194 40.0 137.023102 95.0 138.0289 512.0 139.036301 98.0 141.092102 50.0 149.020294 124.0 151.908997 63.0 152.043701 64.0 153.054504 999.0 153.275604 30.0 153.9776 56.0 161.220306 43.0 161.431305 30.0 163.140198 33.0 167.038605 151.0 168.406097 58.0 173.018295 38.0 183.090607 38.0 196.034302 88.0 197.053406 60.0 197.185593 34.0 198.035004 68.0 212.067398 187.0 213.062195 76.0 225.367996 31.0 227.097 36.0 228.044601 66.0 253.591293 43.0 263.011902 40.0 271.0914 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340084 PEPMASS=367.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340084 SCANS=18545 57.033501 245.0 59.012901 630.0 71.012802 457.0 72.992104 260.0 73.028503 234.0 75.007797 478.0 81.0336 94.0 83.012901 132.0 83.049896 91.0 85.028503 733.0 87.008003 236.0 89.023399 114.0 95.012802 117.0 97.028503 122.0 99.007797 87.0 99.044403 108.0 101.023399 255.0 103.002701 997.0 109.028503 199.0 111.044197 113.0 112.039497 86.0 113.023399 334.0 121.065002 98.0 123.044502 113.0 124.0392 109.0 125.024002 96.0 127.039497 210.0 129.018707 287.0 135.080307 87.0 162.838501 104.0 173.096802 144.0 177.076294 248.0 189.091995 93.0 191.091904 401.0 191.107101 93.0 217.088104 107.0 217.123901 130.0 219.677704 295.0 235.097107 98.0 247.130707 157.0 257.113708 165.0 261.117493 86.0 279.088593 102.0 279.127991 145.0 305.1091 94.0 323.078003 121.0 323.119812 324.0 331.149597 173.0 349.102295 86.0 367.109985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340085 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 244.1464 Da; putative annotation: N/A; putative formula: C16H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340085 SCANS=18546 55.641998 41.0 57.0331 69.0 58.047001 43.0 59.012501 435.0 63.2365 36.0 71.012199 364.0 72.991501 158.0 73.028 74.0 75.007202 157.0 81.781403 40.0 85.027802 587.0 87.007401 130.0 89.022903 170.0 95.012604 138.0 96.958504 268.0 99.007202 241.0 101.995102 49.0 103.002403 74.0 113.022903 561.0 115.001999 109.0 117.017998 111.0 129.0177 57.0 148.4431 45.0 149.095596 122.0 157.848297 42.0 175.024902 66.0 217.083893 94.0 217.158905 212.0 261.073486 63.0 261.149811 999.0 369.173615 771.0 375.4729 49.0 437.182587 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340086 PEPMASS=163.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340086 SCANS=18547 51.6535 47.0 57.033501 144.0 59.012699 314.0 71.012703 68.0 72.992104 55.0 73.028503 149.0 74.258202 43.0 83.049103 323.0 85.028397 97.0 85.205498 45.0 87.044098 59.0 93.748299 43.0 101.0233 104.0 107.8517 44.0 114.425003 42.0 115.039001 782.0 118.991501 322.0 119.0494 69.0 127.0392 340.0 133.0495 762.0 135.761002 49.0 140.545807 50.0 145.032303 70.0 145.0495 238.0 162.892593 53.0 163.039795 80.0 163.060196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340087 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 400.1739 Da; putative annotation: N/A; putative formula: C22H29N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096912_n:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340087 SCANS=18548 59.012402 32.0 71.012299 36.0 83.0121 14.0 85.027702 15.0 95.012001 13.0 101.023102 34.0 109.027802 18.0 111.007301 19.0 113.022697 16.0 121.028099 53.0 123.007202 23.0 127.002502 12.0 136.986496 15.0 137.023193 69.0 138.030899 54.0 139.002197 22.0 145.085602 22.0 153.017899 10.0 153.054596 235.0 166.0625 220.0 166.997696 13.0 181.013306 89.0 181.086105 266.0 182.021103 105.0 183.029404 52.0 196.037094 27.0 197.0448 999.0 211.059998 15.0 225.040207 37.0 239.056305 22.0 281.066803 15.0 326.063385 11.0 341.088593 24.0 415.124115 45.0 597.220093 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340088 PEPMASS=342.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 163.0566 Da; putative annotation: N/A; putative formula: C8H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340088 SCANS=18549 54.605499 42.0 55.344299 36.0 58.2957 39.0 58.552799 37.0 62.055698 45.0 67.983498 39.0 71.013298 736.0 72.016701 208.0 73.028999 831.0 74.032303 252.0 74.396103 47.0 81.033798 82.0 83.013397 220.0 84.016403 153.0 85.028801 61.0 87.008003 102.0 89.023804 482.0 90.027 170.0 95.0131 54.0 96.016502 55.0 97.0289 854.0 97.756104 45.0 98.032204 493.0 101.023804 999.0 102.0271 422.0 110.380898 45.0 113.023804 321.0 114.0271 219.0 115.0392 154.0 115.926697 45.0 116.042702 56.0 119.033997 51.0 125.023697 94.0 126.026802 84.0 131.0336 68.0 143.033997 135.0 144.037506 96.0 161.044693 355.0 161.218002 46.0 162.047897 385.0 163.508301 43.0 179.054901 149.0 180.058105 85.0 186.799393 48.0 189.940399 47.0 222.0681 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340089 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340089 SCANS=18550 57.0336 129.0 59.012798 187.0 69.0336 124.0 71.012901 186.0 72.991997 543.0 73.028503 230.0 75.007698 307.0 79.9562 116.0 80.963898 104.0 83.049202 117.0 85.028603 254.0 87.007896 464.0 87.043999 159.0 95.049103 137.0 97.064796 120.0 99.044197 158.0 101.023598 202.0 109.064697 113.0 111.044197 117.0 113.0233 225.0 113.059898 124.0 115.039101 93.0 121.064903 170.0 123.044403 118.0 123.080803 135.0 125.060097 139.0 127.038696 109.0 135.0811 104.0 137.060104 214.0 139.039001 114.0 139.075699 124.0 140.033707 119.0 149.095993 126.0 151.076096 189.0 153.054092 108.0 163.076401 100.0 165.091599 107.0 193.086899 142.0 207.102005 99.0 209.080902 108.0 219.259094 321.0 219.285904 338.0 269.103912 225.0 287.111786 231.0 287.146515 130.0 295.128387 185.0 303.139313 149.0 313.093811 342.0 331.100006 999.0 331.144287 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340090 PEPMASS=1009.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.4541 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,?.0?,?.0,?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C45H68O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340090 SCANS=18551 71.012299 999.0 72.991501 259.0 73.028 366.0 75.007401 441.0 75.115402 123.0 75.522102 120.0 83.012299 166.0 85.027901 870.0 87.007301 323.0 89.022903 320.0 95.012497 252.0 99.007202 571.0 101.022903 659.0 102.805397 146.0 112.014999 160.0 112.088898 121.0 113.0233 660.0 115.038597 282.0 121.501801 144.0 131.033798 246.0 143.033798 314.0 153.0159 151.0 154.994797 226.0 166.793793 144.0 197.005905 150.0 376.885498 156.0 378.719299 159.0 612.866272 149.0 732.492676 154.0 788.372498 138.0 899.387878 141.0 941.518616 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340091 PEPMASS=366.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 187.9433 Da; putative annotation: N/A; putative formula: C7H2Cl2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340091 SCANS=18552 57.0336 45.0 59.012798 511.0 69.033401 39.0 71.012802 207.0 71.049004 41.0 72.991997 79.0 73.028397 66.0 75.0075 42.0 83.049103 47.0 85.028297 107.0 87.007698 86.0 89.0233 175.0 97.028397 61.0 97.064598 34.0 99.043999 45.0 101.023399 143.0 109.064903 55.0 111.0439 74.0 113.023399 120.0 119.033997 39.0 123.044296 56.0 125.023201 35.0 127.039001 42.0 135.080597 41.0 137.059998 55.0 149.096497 37.0 159.948105 41.0 160.955902 243.0 162.952896 165.0 163.076096 40.0 191.106995 39.0 203.938004 50.0 204.945908 786.0 205.949707 61.0 206.9431 535.0 218.961502 35.0 219.231796 88.0 246.957108 174.0 248.9543 117.0 261.148895 48.0 302.911102 36.0 306.978485 81.0 307.1203 37.0 308.975708 39.0 323.151703 45.0 325.127808 48.0 325.166107 35.0 366.999603 999.0 367.139313 125.0 367.21701 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340092 PEPMASS=421.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 162.0431 Da; putative annotation: N/A; putative formula: C8H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:4815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340092 SCANS=18553 71.013496 20.0 80.964798 68.0 96.959999 317.0 97.029198 21.0 99.008698 37.0 101.0243 29.0 143.034698 19.0 152.986603 19.0 169.013794 11.0 180.981293 15.0 222.992401 12.0 241.002396 710.0 300.997803 27.0 421.066193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340093 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340093 SCANS=18554 53.5891 27.0 59.0126 509.0 69.8862 29.0 71.012604 602.0 73.028297 134.0 75.0075 132.0 83.012604 65.0 85.028297 183.0 85.174004 28.0 87.0075 76.0 88.216797 26.0 88.9869 25.0 89.023201 999.0 93.054604 29.0 101.023201 516.0 110.563698 29.0 113.019203 46.0 113.023201 654.0 115.038902 32.0 119.033798 163.0 126.6362 27.0 129.018295 50.0 131.033997 303.0 138.174606 29.0 139.038803 28.0 143.034195 55.0 149.044601 454.0 161.044495 159.0 164.922806 30.0 179.055603 133.0 191.055298 124.0 198.758804 29.0 215.834 385.0 215.847198 228.0 221.066193 141.0 230.160797 39.0 264.609894 31.0 311.098907 59.0 320.755615 26.0 351.810211 32.0 357.103912 29.0 357.436188 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340094 PEPMASS=338.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 79.9489 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340094 SCANS=18555 78.959 130.0 96.968803 464.0 158.924393 208.0 223.001099 120.0 241.014008 999.0 259.028412 333.0 320.979889 119.0 338.985413 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340095 PEPMASS=595.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 393.0731 Da; putative annotation: N/A; putative formula: C14H19NO10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RZM_BESC-360-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run557:scan:3467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340095 SCANS=18556 202.078796 319.0 271.097687 78.0 283.097687 72.0 313.108185 123.0 383.280304 71.0 509.151215 39.0 536.142883 48.0 537.145996 533.0 564.138306 42.0 565.140808 999.0 569.172424 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340096 PEPMASS=932.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 783.2518 Da; putative annotation: N/A; putative formula: C34H45N3O16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340096 SCANS=18557 71.012703 580.0 73.028397 244.0 85.028397 389.0 89.023201 507.0 101.0233 442.0 113.0233 999.0 124.373703 141.0 128.034393 454.0 131.034195 646.0 149.044205 340.0 221.182404 347.0 234.952194 172.0 235.045105 157.0 261.158813 158.0 263.077087 170.0 552.384216 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340097 PEPMASS=293.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salbutamol - 30.0 eV (delta mass: 55.0304 Da; putative annotation: N/A; putative formula: HN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:5119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340097 SCANS=18558 59.0116 98.0 63.958599 84.0 66.033096 84.0 71.013901 84.0 73.061996 84.0 84.983299 84.0 87.007301 84.0 88.034203 84.0 89.015297 84.0 91.044899 84.0 96.074203 84.0 101.018204 84.0 113.021301 98.0 119.013802 98.0 120.046402 84.0 126.996498 98.0 130.087601 98.0 131.089798 98.0 138.016098 84.0 141.0224 84.0 147.0401 84.0 151.001404 84.0 152.042801 84.0 153.026993 84.0 155.004898 84.0 157.011307 84.0 161.044998 98.0 183.055496 84.0 192.119095 197.0 193.113907 98.0 196.901596 98.0 209.072403 197.0 214.916504 295.0 217.037598 98.0 218.094894 197.0 220.143997 999.0 220.694901 84.0 221.146103 492.0 232.921204 394.0 236.097794 394.0 237.915207 84.0 238.036606 84.0 238.698395 84.0 241.551407 84.0 249.003906 84.0 251.153107 84.0 274.869293 98.0 275.102386 98.0 293.040985 98.0 293.144409 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340098 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G12:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340098 SCANS=18559 60.704498 120.0 71.013397 197.0 88.464302 117.0 89.024399 152.0 101.0243 131.0 153.019196 238.0 171.583694 155.0 197.045502 999.0 239.055801 907.0 269.070587 147.0 348.343811 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340099 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Etilefrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340099 SCANS=18560 66.030899 20.0 66.0336 999.0 67.468498 21.0 81.020699 18.0 83.012497 17.0 94.028503 57.0 96.044197 83.0 96.080597 11.0 99.080299 25.0 108.008003 11.0 122.023598 11.0 123.031403 460.0 124.0392 119.0 138.091507 49.0 152.106995 19.0 162.091797 13.0 178.086304 40.0 180.102203 936.0 224.092407 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340100 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 156.0943 Da; putative annotation: N/A; putative formula: C12H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340100 SCANS=18561 57.0336 230.0 59.013 567.0 69.0336 202.0 71.012703 405.0 71.049103 180.0 72.992104 504.0 73.0289 342.0 75.007896 182.0 85.028503 339.0 87.007797 430.0 93.033798 186.0 95.049599 206.0 96.959198 999.0 96.965202 166.0 97.064796 180.0 99.007301 219.0 101.023804 200.0 107.049698 161.0 109.065102 211.0 111.043999 285.0 113.023399 211.0 121.065399 278.0 123.044296 189.0 125.023003 269.0 133.065704 199.0 135.080704 187.0 147.080994 196.0 153.195801 163.0 155.786804 166.0 157.050598 185.0 163.075897 275.0 169.178299 164.0 173.096207 276.0 175.112 213.0 179.014496 180.0 185.0979 177.0 215.071198 207.0 225.139801 322.0 225.162003 337.0 228.478699 178.0 242.0952 166.0 271.095001 172.0 303.156403 165.0 359.418488 172.0 481.13681 200.0 512.42688 158.0 525.141907 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340101 PEPMASS=402.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 179.0068 Da; putative annotation: N/A; putative formula: C4H5NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340101 SCANS=18562 50.647999 12.0 51.188 13.0 55.717201 11.0 61.9874 45.0 71.012901 235.0 71.014099 16.0 93.033798 25.0 115.002899 101.0 118.901604 13.0 121.028702 265.0 124.258499 12.0 131.692505 14.0 132.020996 16.0 147.044601 59.0 149.023697 652.0 150.493607 14.0 157.868607 12.0 164.047302 509.0 165.980301 16.0 169.050095 14.0 179.071304 30.0 190.223801 12.0 208.037506 62.0 215.064804 15.0 217.353394 43.0 223.061096 999.0 235.476196 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340102 PEPMASS=196.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D135_NEG:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340102 SCANS=18563 52.136101 37.0 60.728802 36.0 74.660698 30.0 81.285896 34.0 82.029099 34.0 83.013298 46.0 83.874802 36.0 86.024002 120.0 92.049698 86.0 94.029297 261.0 107.049202 73.0 108.021004 251.0 109.0289 262.0 114.055397 661.0 123.043999 44.0 134.060303 807.0 135.044006 104.0 143.771896 37.0 148.763596 35.0 148.787201 52.0 148.810501 45.0 148.820908 32.0 152.070496 120.0 152.402893 36.0 190.832306 38.0 196.050797 54.0 196.060501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340103 PEPMASS=518.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 339.0982 Da; putative annotation: N/A; putative formula: C17H9N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340103 SCANS=18564 51.175301 23.0 51.210602 25.0 59.013599 70.0 69.884399 33.0 71.013603 116.0 71.268799 26.0 73.029404 148.0 76.409103 30.0 79.273804 26.0 82.430298 31.0 87.0084 43.0 89.0242 155.0 92.0616 58.0 94.214203 29.0 97.029404 149.0 101.024399 431.0 101.921097 30.0 107.621101 28.0 113.024498 134.0 115.040398 68.0 119.034798 56.0 129.018906 31.0 143.034897 179.0 148.033997 21.0 148.043793 999.0 148.055893 63.0 158.553101 29.0 161.045395 598.0 162.127502 29.0 179.056396 109.0 181.751007 37.0 207.052307 75.0 268.36969 35.0 291.072113 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340104 PEPMASS=716.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:0 (delta mass: 179.0336 Da; putative annotation: N/A; putative formula: H5N9OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_01:scan:34110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340104 SCANS=18565 196.038406 766.0 255.236206 999.0 281.247314 396.0 281.25 863.0 281.540497 106.0 716.495178 669.0 716.507874 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340105 PEPMASS=553.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 252.1719 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F12:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340105 SCANS=18566 59.013199 30.0 71.013199 232.0 73.0289 49.0 83.013496 33.0 85.029297 94.0 87.0448 889.0 95.427101 26.0 101.024101 177.0 101.060799 34.0 113.024399 195.0 123.008598 75.0 124.016502 325.0 138.032303 158.0 139.0401 694.0 161.045593 141.0 165.1586 32.0 207.1754 66.0 225.187302 38.0 269.17569 999.0 293.176208 64.0 295.031006 27.0 301.093201 115.0 305.498108 32.0 390.30481 36.0 445.556 32.0 499.550903 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340106 PEPMASS=211.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 9.0102 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340106 SCANS=18567 54.424999 13.0 57.0345 17.0 59.014 18.0 66.124199 13.0 88.090103 11.0 99.8256 14.0 106.2967 13.0 110.0373 12.0 121.309196 15.0 123.118202 72.0 128.8479 12.0 139.112701 30.0 151.003998 21.0 152.617294 12.0 155.167801 13.0 167.071793 16.0 167.108002 999.0 182.954407 16.0 183.104599 12.0 193.086594 63.0 202.078903 894.0 203.082794 114.0 211.062805 18.0 211.077499 30.0 211.097794 581.0 211.112503 58.0 211.133896 87.0 211.147507 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340107 PEPMASS=484.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340107 SCANS=18568 59.012299 127.0 60.991501 17.0 74.023102 123.0 84.044197 16.0 104.033798 108.0 116.033997 11.0 141.091095 11.0 151.111893 15.0 159.101593 290.0 169.122803 13.0 173.116394 17.0 180.138504 15.0 182.154007 60.0 194.154297 165.0 208.133606 45.0 212.128998 41.0 226.144608 608.0 242.139694 75.0 256.155487 999.0 274.166199 36.0 316.17749 10.0 416.265594 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340108 PEPMASS=564.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 475.2411 Da; putative annotation: N/A; putative formula: C35H29N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:3794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340108 SCANS=18569 55.0182 37.0 57.033798 101.0 57.442402 24.0 58.005299 52.0 59.013199 371.0 60.437801 24.0 61.051498 26.0 63.003201 24.0 70.875 26.0 71.013397 999.0 72.992599 102.0 73.029099 48.0 75.008499 67.0 83.013603 70.0 85.029198 344.0 87.0084 240.0 89.0242 491.0 93.497101 27.0 94.012001 24.0 95.013603 32.0 99.008598 214.0 101.024399 258.0 104.700996 26.0 111.008102 32.0 113.024399 243.0 118.5467 30.0 119.035004 100.0 124.603302 29.0 129.019394 969.0 131.0345 47.0 135.310699 33.0 138.150101 30.0 159.029694 88.0 161.045593 104.0 168.102997 38.0 177.040894 181.0 179.055893 65.0 194.975494 27.0 224.166306 29.0 330.165497 28.0 402.210388 72.0 404.071808 30.0 424.660004 32.0 434.298187 41.0 440.346802 32.0 564.265686 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340109 PEPMASS=405.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 244.0501 Da; putative annotation: N/A; putative formula: C10H13O5P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-5-449-3b-S_IR02_rerun_222:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340109 SCANS=18570 58.454201 133.0 59.012299 999.0 66.733597 105.0 67.190002 112.0 71.012398 572.0 73.028198 304.0 82.150902 106.0 83.012299 242.0 83.379601 123.0 85.028503 121.0 101.022903 924.0 109.134903 128.0 113.023102 267.0 119.033501 128.0 146.773407 118.0 149.044098 318.0 155.660995 159.0 161.044403 503.0 184.734695 120.0 201.812607 122.0 221.066406 387.0 368.88089 153.0 405.119293 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340110 PEPMASS=386.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 207.7854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC1-Top5_neg:scan:5625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340110 SCANS=18571 53.473598 118.0 59.0126 201.0 70.349899 134.0 71.012398 242.0 84.5028 120.0 89.023102 585.0 98.643997 143.0 113.023499 128.0 119.033501 188.0 139.281906 126.0 144.957703 154.0 161.044205 143.0 176.238098 136.0 179.054993 500.0 188.949295 222.0 219.216797 136.0 224.860504 149.0 258.129303 165.0 268.851013 999.0 296.845612 191.0 312.84079 552.0 325.05661 143.0 341.110687 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340111 PEPMASS=857.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.4997 Da; putative annotation: N/A; putative formula: C36H70O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_PQC_20x_HILICneg:scan:8020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340111 SCANS=18572 78.959297 662.0 95.395302 215.0 96.9701 225.0 152.996597 377.0 223.001801 128.0 241.012802 738.0 242.014694 124.0 255.233902 999.0 256.237305 522.0 259.023712 74.0 259.245697 62.0 297.040894 48.0 303.234589 429.0 304.23761 311.0 391.22699 103.0 392.231812 52.0 553.281311 96.0 554.286682 77.0 857.526123 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340112 PEPMASS=411.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 70.0062 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:9:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340112 SCANS=18573 71.014099 600.0 71.846001 124.0 72.895103 115.0 83.014397 135.0 85.029999 196.0 87.009399 240.0 89.025101 717.0 97.785797 121.0 101.0252 504.0 113.025597 999.0 144.281998 125.0 161.044601 199.0 271.064789 134.0 305.089111 198.0 311.9216 139.0 323.100098 996.0 342.699493 135.0 365.108307 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340113 PEPMASS=1574.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.9617 Da; putative annotation: N/A; putative formula: C77H127N5O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SPC-WM_n:scan:4454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340113 SCANS=18574 78.958099 31.0 83.012901 77.0 85.028503 23.0 87.008003 668.0 88.011101 25.0 89.023598 88.0 95.012901 23.0 96.044502 19.0 97.028503 19.0 98.060204 24.0 100.039398 42.0 101.023598 115.0 108.044296 22.0 109.028801 21.0 110.059898 15.0 112.039497 45.0 113.023697 113.0 115.002296 18.0 119.034203 54.0 125.023499 26.0 126.055298 109.0 138.055298 50.0 140.071396 19.0 142.050598 101.0 143.033905 44.0 150.055603 30.0 152.994995 89.0 154.0504 243.0 155.054306 24.0 161.044907 42.0 168.065704 37.0 170.045197 57.0 179.054794 44.0 180.064499 15.0 184.061401 24.0 202.070206 18.0 272.078613 16.0 281.248505 233.0 283.264191 22.0 283.555786 16.0 290.088196 999.0 291.0914 153.0 305.04599 41.0 364.121796 20.0 417.239594 101.0 435.249207 36.0 592.566284 38.0 593.570374 28.0 699.499817 23.0 917.671082 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340114 PEPMASS=619.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 278.1306 Da; putative annotation: N/A; putative formula: C19H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H7:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340114 SCANS=18575 51.108398 173.0 53.6703 173.0 57.033798 552.0 59.013199 398.0 61.114498 185.0 71.013298 233.0 73.028603 288.0 76.0625 163.0 80.585403 185.0 83.0495 214.0 89.024101 791.0 93.9235 215.0 99.045097 518.0 101.024101 587.0 110.692703 194.0 113.024399 417.0 119.0355 275.0 120.265701 190.0 123.390404 196.0 124.191902 216.0 137.722198 246.0 161.045807 875.0 179.056396 292.0 189.092804 999.0 272.92749 246.0 295.134705 750.0 387.545288 223.0 595.176819 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340115 PEPMASS=411.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 242.0158 Da; putative annotation: N/A; putative formula: C20H2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340115 SCANS=18576 55.588699 52.0 66.699097 55.0 75.666801 52.0 78.747398 59.0 83.0056 54.0 88.984299 55.0 111.619499 55.0 123.044998 75.0 137.398193 54.0 151.039398 999.0 152.043503 87.0 173.522903 959.0 206.897797 73.0 219.740997 52.0 260.837494 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340116 PEPMASS=411.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C12H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_073:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340116 SCANS=18577 57.034302 666.0 59.013599 999.0 71.013901 246.0 71.049896 195.0 72.992798 576.0 73.029297 536.0 83.050102 196.0 85.029602 298.0 87.008698 648.0 87.0448 322.0 89.024696 135.0 95.050499 208.0 96.960602 206.0 97.028801 159.0 97.065102 157.0 99.008904 157.0 99.045502 245.0 101.024597 274.0 101.059898 159.0 109.065498 242.0 111.044998 282.0 111.080902 204.0 113.025002 203.0 113.060799 215.0 116.928001 146.0 123.0438 156.0 123.082199 264.0 125.025101 148.0 125.060997 236.0 125.097397 148.0 127.0401 228.0 129.055496 141.0 135.080704 176.0 137.060501 187.0 137.097794 132.0 139.040497 152.0 139.076599 264.0 149.097794 177.0 151.076797 174.0 153.092102 217.0 163.1129 155.0 165.092804 146.0 179.108398 141.0 191.108795 215.0 191.144608 153.0 203.147095 282.0 205.1241 174.0 217.162003 127.0 219.179596 141.0 367.182892 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340117 PEPMASS=458.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Polyporic acid (delta mass: 167.1268 Da; putative annotation: N/A; putative formula: C6H13N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:9142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340117 SCANS=18578 130.093399 202.0 156.082306 44.0 235.086304 218.0 247.083496 112.0 263.076599 403.0 265.093414 289.0 273.053497 59.0 280.139801 59.0 291.073914 999.0 291.095093 242.0 324.172089 256.0 326.156494 256.0 422.169312 365.0 440.170013 149.0 440.184814 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340118 PEPMASS=299.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 132.0073 Da; putative annotation: N/A; putative formula: C4H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340118 SCANS=18579 51.252602 46.0 58.543201 48.0 59.012402 288.0 71.012299 76.0 72.991501 118.0 73.097702 50.0 73.620903 51.0 75.007301 84.0 78.957497 77.0 80.1511 54.0 81.032997 122.0 85.028099 86.0 96.958801 726.0 97.028297 74.0 98.954597 70.0 99.007401 119.0 99.043602 105.0 109.028297 76.0 113.022797 75.0 123.043701 133.0 125.023399 138.0 126.903801 141.0 127.002998 76.0 127.480202 74.0 137.022903 89.0 139.038895 87.0 152.916306 70.0 153.055405 99.0 154.997192 59.0 157.013199 103.0 160.096405 62.0 163.916 64.0 165.054703 81.0 167.033905 999.0 167.071198 65.0 169.012604 60.0 179.055298 141.0 180.910995 95.0 181.835205 55.0 193.0504 87.0 219.088898 67.0 225.041397 80.0 227.0569 113.0 237.040207 92.0 239.0233 229.0 255.052399 72.0 267.509613 67.0 281.252197 67.0 299.042603 513.0 299.07901 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340119 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 14.0149 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340119 SCANS=18580 83.012901 95.0 85.028603 65.0 87.002296 53.0 87.007896 999.0 96.044098 40.0 97.028503 113.0 100.039398 91.0 101.023499 136.0 109.028503 85.0 117.140999 41.0 118.167999 36.0 124.005302 45.0 126.055099 77.0 127.038902 75.0 138.054794 94.0 142.050003 157.0 154.0495 90.0 168.065796 74.0 170.044998 48.0 180.065903 39.0 215.601501 127.0 237.064804 57.0 237.090805 846.0 247.6987 41.0 250.058502 80.0 290.086609 242.0 322.067291 118.0 322.112091 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340120 PEPMASS=330.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 151.0633 Da; putative annotation: N/A; putative formula: C8H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340120 SCANS=18581 59.012299 422.0 65.426598 252.0 71.012604 507.0 72.185303 232.0 86.948097 251.0 89.022797 999.0 91.873001 372.0 113.023003 382.0 119.033401 414.0 119.697899 255.0 161.044205 564.0 168.065094 933.0 179.054901 431.0 226.085098 278.0 330.097198 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340121 PEPMASS=315.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Leu (delta mass: 71.9869 Da; putative annotation: N/A; putative formula: CHN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:8019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340121 SCANS=18582 129.104797 267.0 130.089096 320.0 182.156693 212.0 199.184692 487.0 213.097 46.0 225.091095 71.0 225.158203 94.0 243.174103 999.0 271.107605 103.0 271.1651 207.0 279.112396 52.0 315.176788 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340122 PEPMASS=594.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 401.1245 Da; putative annotation: N/A; putative formula: C18H28NO3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340122 SCANS=18583 52.660599 64.0 55.018501 87.0 57.034302 116.0 59.013599 681.0 62.481701 88.0 67.0354 65.0 68.995598 122.0 70.763397 76.0 71.013901 705.0 72.993103 357.0 73.029701 73.0 82.525703 63.0 85.0299 814.0 86.9459 69.0 95.014702 85.0 98.6045 85.0 99.009598 95.0 103.004402 91.0 113.025597 999.0 113.3256 77.0 129.389603 74.0 143.241394 77.0 153.031906 346.0 174.057098 120.0 175.026001 142.0 192.508698 75.0 193.036499 558.0 243.061996 119.0 350.088196 300.0 360.454315 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340123 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_9:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340123 SCANS=18584 57.0336 87.0 59.012798 619.0 69.033699 90.0 71.012703 372.0 73.028397 365.0 78.958 178.0 80.964203 106.0 81.0327 72.0 83.012802 202.0 83.677002 80.0 85.028603 999.0 86.024101 101.0 87.007599 105.0 95.049004 99.0 97.028801 169.0 99.0075 205.0 99.043701 131.0 101.023399 483.0 107.049301 73.0 109.028198 126.0 111.007698 124.0 111.044197 89.0 112.039597 168.0 113.023399 603.0 115.039398 132.0 123.043999 86.0 124.039299 141.0 125.0233 152.0 127.039101 100.0 129.018402 131.0 136.361099 75.0 137.060104 87.0 145.049896 211.0 151.076706 119.0 160.841599 87.0 177.076202 869.0 177.091904 135.0 203.107193 182.0 219.688095 252.0 219.715302 303.0 247.109695 80.0 247.136002 99.0 291.093811 111.0 303.144592 112.0 308.169098 77.0 309.10199 366.0 309.140015 168.0 317.120789 108.0 353.082611 616.0 353.132385 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340124 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 168.0944 Da; putative annotation: N/A; putative formula: C13H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N2_neg_1:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340124 SCANS=18585 57.0336 551.0 59.012798 999.0 69.0336 215.0 71.012703 307.0 71.049202 261.0 72.992104 535.0 73.028702 404.0 78.9179 222.0 79.956299 223.0 80.964203 307.0 83.049202 554.0 85.028503 477.0 87.008003 658.0 87.044098 226.0 95.049103 310.0 97.028702 391.0 99.044098 284.0 107.049004 235.0 109.064796 328.0 111.044098 392.0 113.023201 325.0 121.064796 322.0 123.044403 276.0 123.080399 284.0 125.059998 397.0 135.080597 295.0 137.060593 448.0 139.075394 282.0 149.059799 241.0 149.096405 283.0 151.076096 375.0 153.054901 238.0 163.0755 256.0 175.075394 223.0 177.091995 218.0 191.107498 218.0 203.106995 216.0 205.121994 225.0 219.058899 348.0 231.139404 240.0 257.118408 227.0 257.154114 396.0 259.134308 233.0 301.144012 388.0 301.181396 381.0 319.153687 286.0 345.133698 261.0 345.174805 384.0 363.142487 289.0 363.185394 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340125 PEPMASS=461.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340125 SCANS=18586 59.016701 330.0 59.025501 165.0 71.013802 302.0 83.013496 65.0 89.024696 775.0 101.0243 288.0 101.030502 72.0 113.025497 533.0 119.0392 468.0 119.052002 625.0 125.024902 80.0 137.068497 335.0 161.046295 999.0 162.048798 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340126 PEPMASS=1135.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 974.5079 Da; putative annotation: N/A; putative formula: C61H70N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340126 SCANS=18587 71.012199 949.0 72.991402 83.0 73.027802 371.0 75.007103 457.0 81.032898 35.0 83.012299 147.0 85.027802 999.0 85.999496 55.0 87.007004 311.0 87.043701 97.0 89.022697 312.0 95.0121 205.0 99.007103 585.0 101.022797 555.0 103.038399 119.0 113.022903 580.0 115.038399 194.0 119.033096 61.0 125.0233 44.0 131.033401 317.0 139.002502 56.0 143.033401 307.0 157.012497 76.0 163.060303 85.0 164.3759 36.0 205.070908 153.0 327.407715 40.0 1028.251343 44.0 1089.554565 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340127 PEPMASS=481.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 318.1939 Da; putative annotation: N/A; putative formula: C20H31O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340127 SCANS=18588 55.018002 58.0 56.151199 53.0 57.5079 55.0 59.013302 770.0 60.016602 63.0 71.013397 300.0 72.9925 302.0 73.029099 354.0 76.870598 61.0 80.891296 67.0 85.029198 235.0 86.000504 184.0 87.008499 390.0 87.0448 118.0 89.024101 175.0 101.0243 130.0 101.111099 68.0 103.039803 107.0 104.044899 63.0 113.198502 57.0 115.039902 207.0 116.043602 105.0 119.034897 74.0 127.040298 114.0 128.0439 71.0 131.034897 294.0 132.038696 174.0 133.0392 80.0 143.035095 389.0 144.038193 158.0 145.039505 113.0 145.050598 155.0 146.054199 85.0 148.850006 66.0 158.578003 60.0 161.009506 78.0 163.0616 420.0 164.064697 177.0 165.065094 112.0 169.123306 228.0 170.126297 182.0 171.129105 83.0 205.071899 448.0 206.058502 82.0 206.074799 445.0 207.076096 294.0 249.0858 92.0 315.384399 77.0 435.528809 68.0 481.255188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340128 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 298.106 Da; putative annotation: N/A; putative formula: C15H22O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098446_n:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340128 SCANS=18589 52.1642 132.0 53.999199 135.0 55.516701 132.0 59.012299 328.0 60.778099 139.0 64.980698 153.0 71.012299 337.0 77.119598 180.0 83.473099 150.0 87.007004 285.0 89.022797 189.0 121.027802 217.0 121.666298 157.0 123.044197 246.0 129.519608 167.0 137.023407 623.0 140.358002 149.0 153.018295 589.0 153.054398 999.0 165.017593 408.0 165.055405 170.0 167.033707 578.0 175.097107 317.0 180.042999 287.0 181.014404 243.0 182.021698 390.0 183.029999 273.0 195.066101 436.0 197.044403 982.0 198.348099 164.0 311.079193 279.0 315.123108 219.0 327.073303 247.0 341.089294 476.0 386.447296 195.0 495.149902 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340129 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0316 Da; putative annotation: 3-Hydroxy-4-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:6069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340129 SCANS=18590 52.5751 86.0 54.0079 80.0 59.013199 624.0 71.013298 309.0 71.553902 100.0 80.557098 96.0 83.1661 88.0 83.654999 102.0 89.024002 614.0 90.036003 103.0 101.0242 455.0 104.629402 114.0 106.697403 109.0 108.021896 112.0 111.691902 110.0 113.0243 247.0 119.035103 170.0 123.045197 469.0 152.011902 196.0 162.800293 105.0 167.034805 999.0 168.038406 160.0 169.014404 336.0 180.637695 130.0 184.484695 119.0 190.120193 127.0 195.804001 119.0 209.045395 394.0 251.284393 117.0 255.186005 115.0 255.327301 117.0 329.087585 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340130 PEPMASS=313.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 120.0581 Da; putative annotation: 2-Methoxy-4-methylphenol_CID25_170918; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340130 SCANS=18591 55.018002 43.0 57.033699 61.0 59.013 355.0 61.987598 111.0 67.018204 68.0 68.994698 34.0 69.033897 16.0 71.013199 296.0 72.992302 58.0 73.028801 19.0 74.024002 66.0 75.008202 151.0 78.958397 20.0 79.956802 135.0 85.028999 233.0 87.0084 124.0 89.024002 41.0 92.083199 33.0 93.034203 55.0 95.013496 87.0 96.959702 43.0 99.0084 135.0 107.050003 15.0 108.021698 38.0 109.029602 17.0 111.008797 15.0 113.024498 252.0 117.019501 48.0 121.029198 15.0 122.0373 999.0 123.040199 71.0 127.051201 49.0 129.019394 40.0 130.087402 77.0 135.045502 69.0 137.060898 210.0 141.066895 21.0 152.011398 33.0 159.044601 19.0 161.061096 33.0 168.030197 16.0 185.0569 51.0 187.039902 32.0 189.055603 37.0 233.045898 82.0 233.082199 123.0 270.218689 20.0 295.155396 32.0 313.03891 32.0 313.165802 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340131 PEPMASS=487.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 398.157 Da; putative annotation: 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside; putative formula: C19H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340131 SCANS=18592 58.005199 49.0 59.013199 379.0 64.8433 33.0 69.034103 63.0 71.013397 838.0 72.992599 80.0 73.029099 73.0 83.013199 68.0 85.029099 182.0 87.008598 103.0 89.0242 756.0 95.013901 110.0 96.648399 39.0 97.029198 90.0 99.008499 67.0 101.024399 550.0 113.024399 182.0 119.034897 362.0 125.0243 303.0 126.568604 37.0 131.033905 60.0 135.044693 193.0 143.034897 104.0 148.052994 999.0 148.809006 38.0 161.045593 129.0 163.076294 176.0 179.034698 91.0 179.055801 176.0 221.065994 198.0 263.076904 91.0 323.098206 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340132 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 238.084 Da; putative annotation: Phenyl-beta-glucopyranoside; putative formula: C12H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340132 SCANS=18593 55.723301 96.0 56.003601 114.0 56.314201 105.0 58.1273 110.0 59.012402 637.0 66.7108 85.0 69.229797 606.0 71.012398 272.0 73.028 187.0 77.827797 103.0 85.027901 205.0 89.631104 110.0 96.777 189.0 102.206703 101.0 121.027397 104.0 121.742798 95.0 134.035507 126.0 214.933594 109.0 229.108002 109.0 237.111496 136.0 255.086304 364.0 311.116211 118.0 347.92749 99.0 373.085388 138.0 385.149506 108.0 390.403687 106.0 417.117188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340133 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_FirstTrimesterSerum:scan:4029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340133 SCANS=18594 50.208099 30.0 51.9883 27.0 61.836601 34.0 67.069901 28.0 75.441902 34.0 92.064301 44.0 128.0354 999.0 130.087204 866.0 156.030502 288.0 165.289505 39.0 175.888 48.0 180.103195 49.0 197.130402 74.0 214.231995 41.0 223.108704 463.0 241.118896 237.0 244.388397 35.0 269.114807 143.0 287.125214 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340134 PEPMASS=397.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 56.0265 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340134 SCANS=18595 50.017101 85.0 59.012901 251.0 69.5289 93.0 71.012703 153.0 72.991997 146.0 73.028503 521.0 83.012901 435.0 85.028198 129.0 87.007896 169.0 89.023499 388.0 99.007896 241.0 113.023201 999.0 117.018501 789.0 126.633003 84.0 131.034805 108.0 175.060303 247.0 193.071701 450.0 207.087204 382.0 210.817795 92.0 221.063904 139.0 225.672501 115.0 225.694504 183.0 314.983002 88.0 397.126709 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340135 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_037:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340135 SCANS=18596 56.534302 171.0 57.033901 357.0 59.012798 999.0 71.012703 263.0 72.991898 255.0 73.029099 339.0 83.049698 309.0 85.028198 237.0 87.007599 558.0 87.043999 201.0 99.044601 270.0 100.932999 214.0 104.636398 165.0 110.710197 160.0 111.080597 226.0 116.926804 272.0 123.079803 240.0 125.058502 186.0 127.038696 204.0 139.074905 301.0 151.112305 220.0 164.579407 192.0 215.148407 202.0 347.221588 310.0 435.218689 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340136 PEPMASS=573.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Val (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C17H26OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_03:scan:4036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340136 SCANS=18597 58.517601 40.0 59.103802 42.0 100.779404 41.0 113.034103 57.0 116.070099 999.0 124.721901 42.0 169.096893 69.0 196.059906 156.0 213.086899 978.0 231.097305 700.0 268.017395 39.0 367.200592 46.0 567.142517 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340137 PEPMASS=292.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340137 SCANS=18598 55.017899 22.0 57.009602 13.0 59.012798 162.0 59.5812 15.0 62.288898 13.0 65.568298 13.0 65.908302 14.0 71.012703 54.0 82.090103 15.0 83.012398 66.0 88.039299 46.0 89.023399 506.0 89.028198 13.0 100.039398 198.0 101.023499 132.0 112.039597 19.0 119.033897 237.0 128.033997 32.0 130.050003 28.0 142.050003 149.0 160.061401 17.0 172.061203 16.0 220.482498 26.0 250.093506 73.0 274.130005 106.0 292.064789 17.0 292.104187 999.0 292.139587 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340138 PEPMASS=889.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 740.2335 Da; putative annotation: N/A; putative formula: C31H36N10O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340138 SCANS=18599 71.012802 502.0 73.028603 381.0 78.454399 234.0 79.107399 240.0 85.028297 585.0 89.023499 381.0 91.163399 209.0 101.023499 879.0 113.023598 775.0 128.0345 300.0 131.033905 999.0 149.989594 349.0 191.056198 421.0 221.512604 428.0 306.208405 237.0 381.849609 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340139 PEPMASS=280.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 131.9314 Da; putative annotation: N/A; putative formula: H-1N4O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340139 SCANS=18600 59.012798 548.0 71.012802 476.0 75.007599 29.0 78.958 100.0 85.028503 128.0 87.007401 85.0 89.023399 733.0 94.028702 28.0 95.012604 41.0 96.959396 33.0 101.017097 24.0 101.023499 262.0 103.003098 24.0 112.984802 325.0 113.023399 598.0 118.049599 25.0 119.033897 101.0 126.987801 193.0 128.958496 25.0 129.018295 47.0 131.034195 243.0 141.003906 39.0 148.966797 42.0 149.044693 99.0 150.963593 31.0 152.9944 37.0 161.044296 44.0 166.940598 39.0 168.998093 78.0 190.959595 105.0 194.975494 618.0 195.050797 104.0 205.071396 53.0 207.050095 92.0 208.970505 404.0 210.863495 29.0 221.065796 80.0 222.175995 25.0 223.007507 196.0 230.997406 26.0 237.026993 45.0 249.060898 29.0 252.926498 77.0 254.985001 35.0 262.980804 146.0 263.076599 35.0 280.99411 259.0 281.054108 144.0 281.087006 999.0 281.139313 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340140 PEPMASS=520.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 371.1526 Da; putative annotation: N/A; putative formula: C17H29N3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340140 SCANS=18601 59.013 125.0 71.012802 221.0 73.028397 310.0 85.028397 249.0 89.023697 231.0 101.0233 765.0 101.964897 105.0 107.171501 104.0 113.023598 261.0 125.919601 104.0 128.0345 591.0 128.178101 112.0 130.085495 143.0 131.033997 845.0 132.630203 109.0 148.042892 261.0 222.862106 148.0 256.633789 116.0 263.077515 895.0 277.118103 196.0 312.212097 103.0 335.098297 160.0 358.143097 999.0 430.170807 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340141 PEPMASS=463.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 204.1876 Da; putative annotation: N/A; putative formula: C15H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:5106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340141 SCANS=18602 51.5793 64.0 78.959 999.0 96.969597 498.0 138.980301 241.0 139.983398 21.0 241.011795 222.0 241.041595 16.0 242.016205 77.0 259.023102 32.0 260.025787 19.0 301.157593 162.0 302.160614 373.0 343.168304 77.0 344.17099 341.0 446.201904 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340142 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 226.1002 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:2606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340142 SCANS=18603 57.033501 242.0 59.013 336.0 69.033501 267.0 71.013 239.0 72.9925 391.0 73.028702 999.0 75.007797 218.0 78.958099 882.0 79.956299 319.0 80.9646 269.0 81.033401 227.0 83.012901 206.0 85.028603 192.0 87.007797 260.0 95.012901 189.0 95.0494 193.0 96.968803 320.0 97.028397 392.0 99.008003 258.0 99.044098 220.0 101.023804 223.0 107.0494 283.0 109.028702 254.0 109.065102 186.0 111.007599 216.0 111.044502 204.0 113.023804 344.0 115.9198 412.0 116.927902 470.0 121.065804 176.0 123.044296 227.0 125.0233 232.0 125.0597 242.0 137.059906 260.0 139.039001 295.0 139.075302 202.0 149.059906 213.0 153.054504 236.0 160.841705 302.0 163.0755 219.0 165.054199 211.0 175.076401 214.0 205.087402 254.0 212.682495 177.0 215.108597 200.0 225.747192 302.0 225.770096 219.0 243.102905 230.0 523.188477 258.0 567.208618 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340143 PEPMASS=991.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 812.1485 Da; putative annotation: N/A; putative formula: C56H28O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340143 SCANS=18604 69.034698 48.0 71.013901 688.0 71.018204 42.0 72.017303 68.0 72.993301 84.0 73.029503 131.0 83.014099 92.0 85.029602 172.0 87.008904 111.0 89.024597 284.0 95.014503 62.0 97.029602 169.0 99.009102 52.0 101.024498 513.0 102.028198 74.0 111.009102 50.0 113.024597 168.0 119.0355 95.0 125.024696 108.0 143.035095 51.0 161.045502 443.0 162.049301 99.0 163.050598 47.0 179.050507 250.0 180.054993 49.0 221.046204 229.0 222.0495 44.0 263.040192 48.0 281.049011 67.0 323.05249 85.0 324.05661 49.0 325.059296 37.0 341.06369 87.0 342.066101 38.0 343.066803 43.0 383.066498 999.0 384.069489 555.0 385.071991 471.0 485.082611 301.0 486.084808 206.0 487.088898 211.0 545.092529 121.0 546.09552 129.0 547.099915 153.0 588.101013 56.0 589.107422 70.0 707.138123 136.0 708.138123 179.0 709.143188 411.0 871.177612 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340144 PEPMASS=459.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 118.037 Da; putative annotation: N/A; putative formula: C5H11O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-51_NEG:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340144 SCANS=18605 115.3526 13.0 119.035301 17.0 126.993103 14.0 135.585693 13.0 143.034897 26.0 150.244797 14.0 151.866699 14.0 161.0466 420.0 165.119598 15.0 179.055695 221.0 184.0298 14.0 221.068298 95.0 255.059692 48.0 263.0802 74.0 281.088715 78.0 285.012604 13.0 323.098511 52.0 341.111115 999.0 361.60199 15.0 399.127808 26.0 416.143188 104.0 416.223907 17.0 441.175293 31.0 442.160095 24.0 442.207886 29.0 450.764191 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340145 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 186.0687 Da; putative annotation: N/A; putative formula: C5H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340145 SCANS=18606 57.0336 322.0 59.012798 683.0 71.012901 436.0 72.992302 891.0 73.028503 999.0 75.007797 711.0 81.0336 231.0 83.0131 343.0 85.028603 484.0 87.007401 614.0 95.049301 264.0 97.028503 677.0 99.007797 247.0 99.044296 224.0 101.023598 361.0 107.049599 331.0 109.028397 291.0 111.008003 232.0 111.044502 354.0 113.023499 487.0 115.039001 261.0 115.919899 282.0 116.928001 409.0 121.065498 236.0 123.044403 371.0 125.023903 393.0 125.060303 279.0 127.039597 281.0 135.044998 240.0 137.060104 447.0 139.039597 332.0 141.054794 236.0 151.039093 256.0 151.075699 227.0 153.055099 251.0 160.841797 319.0 162.838806 287.0 163.076401 250.0 165.055298 261.0 175.076996 230.0 179.071594 279.0 181.0504 224.0 187.076294 233.0 203.070496 241.0 205.087799 294.0 219.102402 213.0 219.333496 877.0 243.103806 213.0 303.157715 244.0 527.186584 738.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340146 PEPMASS=955.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 776.2186 Da; putative annotation: N/A; putative formula: C38H40N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340146 SCANS=18607 71.012398 562.0 73.128304 137.0 82.263199 154.0 89.023003 985.0 91.798798 494.0 101.022903 998.0 112.984299 690.0 113.023201 999.0 113.796402 176.0 119.033501 474.0 121.5513 201.0 125.022697 235.0 131.033798 147.0 143.034195 247.0 147.067001 168.0 153.016098 277.0 161.044403 248.0 165.016403 199.0 179.055298 584.0 181.785095 190.0 221.066299 686.0 230.252502 178.0 243.048203 692.0 274.826385 178.0 300.641815 188.0 402.915894 180.0 405.104004 183.0 408.871094 206.0 503.317993 248.0 588.77887 219.0 589.17157 183.0 737.148682 242.0 919.981384 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340147 PEPMASS=987.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.472 Da; putative annotation: N/A; putative formula: C57H66N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340147 SCANS=18608 71.012398 840.0 71.048302 59.0 72.9916 104.0 73.028198 281.0 75.007301 364.0 83.012497 105.0 85.023201 74.0 85.028099 970.0 87.007301 268.0 87.043503 107.0 89.023102 255.0 89.707298 45.0 95.012199 163.0 99.007401 433.0 101.023003 554.0 103.0383 120.0 107.474503 50.0 113.022903 685.0 115.038597 220.0 131.033493 280.0 139.002701 83.0 143.033905 267.0 153.264297 49.0 163.059799 111.0 183.011505 141.0 205.070602 126.0 212.034607 62.0 221.622498 55.0 227.028 447.0 255.986603 70.0 282.997894 979.0 325.184113 999.0 326.187988 674.0 326.986786 126.0 327.182098 535.0 331.491699 59.0 413.794708 54.0 941.517883 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340148 PEPMASS=244.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HORDENINE (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340148 SCANS=18609 79.954399 37.0 79.955101 134.0 79.955803 409.0 79.956497 704.0 79.9571 917.0 79.957802 715.0 79.958504 419.0 79.959198 140.0 79.959801 38.0 80.963997 27.0 80.964699 41.0 80.965401 41.0 80.966103 26.0 106.040001 66.0 106.041 123.0 106.042099 175.0 106.043098 153.0 106.044098 94.0 106.045197 39.0 108.018402 56.0 108.019402 175.0 108.0205 304.0 108.021599 403.0 108.022598 321.0 108.023697 190.0 108.024803 66.0 124.039597 26.0 124.040901 24.0 138.029404 29.0 138.031006 48.0 138.032501 57.0 138.033997 41.0 164.100296 52.0 164.102295 192.0 164.104294 502.0 164.106293 836.0 164.108307 999.0 164.110306 724.0 164.112305 402.0 164.114304 125.0 164.116302 35.0 244.050995 51.0 244.054596 188.0 244.058304 471.0 244.061905 777.0 244.065506 905.0 244.069107 643.0 244.072693 351.0 244.076294 108.0 244.080002 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340149 PEPMASS=537.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 358.2712 Da; putative annotation: N/A; putative formula: C17H30N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340149 SCANS=18610 51.456699 227.0 59.013 999.0 63.887001 238.0 71.0131 553.0 85.028702 277.0 86.665604 275.0 87.397102 311.0 89.024002 509.0 101.024101 901.0 102.145401 307.0 102.540703 274.0 136.814194 297.0 210.910507 305.0 324.658203 337.0 375.276093 679.0 440.67041 322.0 537.328979 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340150 PEPMASS=352.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 96.1645 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_77_EMR_04_N-29_BP_Hilic_neg-EMR_04_N-29_BP:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340150 SCANS=18611 95.985603 764.0 218.000305 230.0 255.235199 997.0 256.099213 999.0 256.244812 749.0 272.002594 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340151 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 310.1409 Da; putative annotation: N/A; putative formula: C20H24O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340151 SCANS=18612 55.545898 35.0 59.012501 999.0 69.622398 218.0 71.012398 716.0 73.028198 53.0 83.012398 57.0 85.027901 79.0 87.573898 33.0 89.023003 814.0 89.028503 41.0 95.319702 38.0 96.777 37.0 99.007301 45.0 101.023102 353.0 113.023102 126.0 119.0336 58.0 125.022903 67.0 131.033493 569.0 149.044098 864.0 159.245895 42.0 160.141403 41.0 166.988007 39.0 178.175095 36.0 179.106598 46.0 179.938599 37.0 191.054703 391.0 489.287811 42.0 519.195129 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340152 PEPMASS=551.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 354.2051 Da; putative annotation: N/A; putative formula: C20H34OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340152 SCANS=18613 57.0331 16.0 59.012402 67.0 71.012199 59.0 73.028 13.0 83.0121 19.0 83.048599 21.0 85.027901 37.0 87.007401 15.0 87.424103 14.0 89.022903 23.0 91.9058 13.0 92.148903 10.0 99.007004 14.0 101.023003 42.0 103.9618 12.0 113.022903 30.0 121.028099 40.0 123.007401 13.0 126.903999 13.0 127.002098 22.0 136.986206 13.0 137.023102 74.0 138.030701 52.0 139.002304 16.0 153.054596 194.0 155.034103 14.0 166.997498 14.0 181.013504 98.0 182.021103 138.0 183.029495 81.0 196.037903 26.0 197.0448 999.0 209.154205 20.0 225.040207 36.0 225.140106 13.0 279.923096 13.0 361.012512 12.0 361.739105 13.0 399.131195 35.0 505.939911 13.0 521.208679 21.0 536.223877 18.0 551.249878 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340153 PEPMASS=427.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340153 SCANS=18614 59.012798 197.0 60.359901 68.0 71.012802 261.0 71.052299 61.0 73.028297 133.0 75.007698 235.0 78.921402 69.0 85.028503 298.0 87.007599 271.0 89.0233 245.0 92.111504 63.0 96.959198 999.0 97.551804 64.0 99.0084 91.0 101.0233 168.0 105.615501 69.0 111.007896 106.0 113.023201 273.0 127.039299 91.0 129.017502 109.0 143.034393 79.0 221.105896 160.0 221.132202 194.0 223.051804 74.0 263.075287 105.0 272.210999 70.0 303.147614 76.0 333.874908 69.0 427.146301 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340154 PEPMASS=605.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 444.1846 Da; putative annotation: N/A; putative formula: C23H24N8S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340154 SCANS=18615 54.078499 79.0 55.017601 125.0 59.0126 237.0 68.196297 61.0 69.343697 119.0 71.012398 680.0 73.028099 873.0 79.017601 128.0 79.457802 71.0 83.012299 444.0 85.028 134.0 93.413902 72.0 95.012703 137.0 97.028397 379.0 99.0075 381.0 101.023102 999.0 111.900398 63.0 113.023399 213.0 114.030899 134.0 115.039101 409.0 116.927299 85.0 125.023201 95.0 143.034698 179.0 161.044693 904.0 169.128998 67.0 174.831207 77.0 175.060394 772.0 180.290207 67.0 186.534103 69.0 192.830093 77.0 224.738098 67.0 235.082199 117.0 277.333588 70.0 309.242706 67.0 319.138702 117.0 337.751892 68.0 383.155487 98.0 425.163208 72.0 481.194611 441.0 559.223877 208.0 605.232788 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340155 PEPMASS=422.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 228.1721 Da; putative annotation: N/A; putative formula: C13H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340155 SCANS=18616 52.920799 19.0 59.013 308.0 61.3577 17.0 71.0131 232.0 73.028503 37.0 74.0476 23.0 85.028801 142.0 89.023804 156.0 91.369003 21.0 93.045403 22.0 93.051399 20.0 93.236801 21.0 98.060699 25.0 101.0242 85.0 104.615601 22.0 109.029602 25.0 114.055901 35.0 140.071198 55.0 153.561203 21.0 170.670105 28.0 194.103302 273.0 199.170197 564.0 212.201797 514.0 221.264694 21.0 228.456802 21.0 230.386093 23.0 236.202698 30.0 254.2146 25.0 298.239288 77.0 358.261108 52.0 376.270203 999.0 387.617493 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340156 PEPMASS=277.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301369_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_3_Neg:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340156 SCANS=18617 57.033699 43.0 59.012699 38.0 78.917999 71.0 79.956398 63.0 80.915901 38.0 80.964203 139.0 111.044098 28.0 123.008003 90.0 123.044098 26.0 124.015701 61.0 125.023598 174.0 133.028503 44.0 145.065002 87.0 147.044403 90.0 147.080704 28.0 149.023605 27.0 149.059998 61.0 151.003296 38.0 151.039307 28.0 161.023895 59.0 161.059998 36.0 163.075897 40.0 166.026596 169.0 167.034393 268.0 173.060196 70.0 175.0392 59.0 177.019302 48.0 189.017899 100.0 189.054306 154.0 189.091797 48.0 191.0345 35.0 191.070801 63.0 193.049805 44.0 205.014603 42.0 207.066299 28.0 214.998596 55.0 215.071106 52.0 217.050507 708.0 219.030502 55.0 220.037994 72.0 233.008301 27.0 233.044998 67.0 233.079102 77.0 233.120499 37.0 235.061096 974.0 249.076599 35.0 259.061005 118.0 277.037994 106.0 277.072113 999.0 277.111115 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340157 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_075:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340157 SCANS=18618 55.063099 233.0 57.034302 513.0 59.0135 681.0 71.013603 274.0 72.992996 544.0 73.029602 317.0 85.029503 323.0 85.309601 237.0 87.009201 288.0 97.028801 406.0 109.065697 272.0 111.044701 400.0 123.045799 322.0 135.081802 369.0 136.049698 246.0 149.096695 322.0 151.077194 341.0 159.080399 324.0 177.093201 999.0 221.080902 263.0 230.078094 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340158 PEPMASS=741.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6'-Sialyl-N-acetyllactosamine (delta mass: 67.9842 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340158 SCANS=18619 58.834 16.0 59.013401 23.0 59.3503 22.0 62.2906 14.0 64.502899 14.0 87.008598 115.0 90.695 16.0 117.747704 16.0 121.7369 20.0 169.011398 29.0 170.045395 20.0 180.854599 18.0 210.0383 146.0 229.032898 25.0 290.088806 275.0 308.099091 25.0 312.068207 104.0 330.079407 123.0 372.081909 90.0 380.119598 22.0 402.091705 44.0 424.085114 19.0 425.304504 19.0 472.040985 17.0 492.121307 27.0 534.135681 999.0 572.186401 82.0 655.221985 31.0 673.231812 253.0 704.191528 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340159 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98RM_GW-9591-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1002:scan:3657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340159 SCANS=18620 50.562901 115.0 54.0341 116.0 56.612499 114.0 59.013199 999.0 61.481499 117.0 61.987801 171.0 69.042397 136.0 71.013496 285.0 84.452698 121.0 85.028702 188.0 87.0084 492.0 89.024101 278.0 101.024597 478.0 119.034798 763.0 174.991806 402.0 209.067703 411.0 226.9496 229.0 244.959595 163.0 245.043106 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340160 PEPMASS=853.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 674.3515 Da; putative annotation: N/A; putative formula: C38H52N4O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340160 SCANS=18621 68.688499 100.0 69.469299 89.0 70.345398 97.0 70.683601 110.0 71.012703 557.0 72.553902 108.0 72.991898 433.0 73.028297 201.0 80.781403 94.0 85.028397 183.0 87.0075 159.0 89.0233 540.0 99.007401 105.0 101.0233 999.0 105.845901 111.0 109.064903 148.0 113.023201 329.0 119.033798 439.0 121.748596 105.0 131.034103 196.0 135.0289 544.0 143.033905 146.0 146.984695 112.0 161.044495 278.0 171.128098 110.0 191.018906 215.0 205.070801 200.0 246.4142 117.0 303.496002 441.0 303.517395 232.0 366.488098 134.0 581.450317 145.0 586.867798 117.0 807.400879 875.0 807.876587 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340161 PEPMASS=789.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 628.3842 Da; putative annotation: N/A; putative formula: C35H56N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340161 SCANS=18622 57.8517 42.0 58.817501 44.0 59.012901 254.0 62.083801 47.0 70.1464 38.0 71.013 103.0 73.028503 254.0 73.656097 42.0 83.013 46.0 85.028503 107.0 89.023399 71.0 91.072502 45.0 97.028702 138.0 99.008003 80.0 101.023499 999.0 102.519798 45.0 103.039299 107.0 113.023697 120.0 115.039101 60.0 115.0756 124.0 124.427002 52.0 143.034393 172.0 151.474304 46.0 161.044907 420.0 163.060593 177.0 190.531693 45.0 205.071594 119.0 247.082001 166.0 360.436615 54.0 465.283508 61.0 480.76239 60.0 740.430176 65.0 744.946472 49.0 789.393677 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340162 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 212.157 Da; putative annotation: N/A; putative formula: C16H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_097:scan:3412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340162 SCANS=18623 57.033401 635.0 59.012798 999.0 69.359901 135.0 71.0131 273.0 71.048798 227.0 72.991997 301.0 73.028297 562.0 80.915604 166.0 83.048897 240.0 85.028503 358.0 87.007401 473.0 87.043999 244.0 95.048599 282.0 97.028099 288.0 97.064102 219.0 99.043999 373.0 109.064201 283.0 111.043404 163.0 113.023499 215.0 121.064697 151.0 123.042801 175.0 125.058701 240.0 135.079605 323.0 137.097794 228.0 146.878799 163.0 147.079697 177.0 177.086502 160.0 189.090195 161.0 189.1259 175.0 203.142197 191.0 229.157196 343.0 255.176193 348.0 273.185608 347.0 317.173401 187.0 343.184601 208.0 361.186188 234.0 405.190094 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340163 PEPMASS=321.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 30.0 eV (delta mass: 126.0246 Da; putative annotation: N/A; putative formula: C5H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0071_MX746106_negBA_61-061:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340163 SCANS=18624 99.005096 224.0 111.004402 335.0 113.019501 240.0 129.015503 681.0 141.012802 535.0 143.027206 225.0 159.026398 828.0 171.020706 491.0 174.013 198.0 175.011795 99.0 201.035904 266.0 243.043304 322.0 243.053696 117.0 261.054291 999.0 321.066406 471.0 321.091614 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340164 PEPMASS=499.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 297.0865 Da; putative annotation: N/A; putative formula: C14H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340164 SCANS=18625 55.470501 13.0 58.1413 12.0 66.560402 12.0 80.916702 28.0 87.009003 18.0 99.008698 11.0 113.331001 13.0 126.905502 19.0 130.754395 11.0 140.577805 11.0 152.641098 13.0 152.781494 14.0 202.078705 999.0 203.082199 155.0 210.959702 11.0 290.988098 17.0 393.202087 17.0 411.181305 19.0 411.216309 17.0 417.191589 46.0 431.173798 21.0 431.205994 13.0 453.168304 70.0 455.168213 18.0 455.209015 35.0 455.243988 28.0 463.157898 17.0 499.004486 20.0 499.158386 34.0 499.196411 126.0 499.235596 112.0 499.272186 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340165 PEPMASS=420.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 257.1266 Da; putative annotation: N/A; putative formula: C12H19NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340165 SCANS=18626 75.007103 44.0 83.012199 261.0 83.049004 37.0 85.027802 176.0 89.022797 232.0 96.9589 19.0 99.0438 27.0 101.016098 25.0 101.022903 858.0 103.038498 999.0 109.028099 72.0 113.022903 716.0 127.038597 129.0 129.687393 22.0 131.0336 269.0 140.1073 134.0 145.049393 380.0 156.400803 20.0 175.060394 119.0 184.096802 66.0 188.829498 20.0 220.860001 19.0 316.140503 29.0 334.150604 83.0 376.162506 85.0 379.91861 19.0 389.697815 19.0 402.177399 33.0 420.18869 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340166 PEPMASS=368.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arcyriaflavin A (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_75_tech1-neg:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340166 SCANS=18627 279.128113 15.0 280.098114 12.0 294.018799 19.0 322.085907 180.0 323.071594 740.0 324.071106 999.0 338.134491 20.0 339.025391 16.0 345.773285 42.0 346.679993 13.0 352.843903 34.0 356.458099 13.0 358.463806 18.0 359.384186 12.0 367.116394 84.0 368.091187 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340167 PEPMASS=487.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 294.2556 Da; putative annotation: N/A; putative formula: C19H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:13452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340167 SCANS=18628 59.0131 276.0 64.542 54.0 69.714401 57.0 70.178596 52.0 71.013298 427.0 71.674301 51.0 73.0289 275.0 73.916397 62.0 78.414497 54.0 79.4627 54.0 85.029099 87.0 88.142197 53.0 89.024101 88.0 91.912903 142.0 96.443298 65.0 97.3731 53.0 99.925697 82.0 100.045197 62.0 101.0242 202.0 111.918098 61.0 112.985703 70.0 113.016701 54.0 113.024498 440.0 120.807899 57.0 143.035202 63.0 143.655807 67.0 152.290604 83.0 181.616592 71.0 181.758804 78.0 194.958801 73.0 255.245697 71.0 255.259598 66.0 279.232697 999.0 280.236206 194.0 288.849091 68.0 293.248688 393.0 321.243011 145.0 487.342712 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340168 PEPMASS=247.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 67.8973 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340168 SCANS=18629 60.205399 45.0 64.471001 60.0 64.630898 46.0 72.008698 142.0 93.034401 97.0 107.050797 82.0 119.050201 234.0 137.254395 50.0 163.0401 401.0 180.066803 999.0 202.049194 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340169 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 256.1104 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E10_Bell_pepper:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340169 SCANS=18630 59.013199 438.0 61.9874 62.0 71.0131 360.0 72.992699 146.0 73.028503 31.0 75.008499 144.0 85.0289 175.0 89.0242 361.0 94.994904 28.0 101.0243 89.0 112.985802 27.0 113.024498 114.0 119.034698 52.0 121.029198 31.0 123.008202 25.0 137.024902 67.0 138.031601 170.0 139.039902 85.0 153.055695 217.0 160.016006 29.0 166.063004 68.0 167.035507 51.0 175.097107 999.0 179.055206 57.0 181.085907 28.0 187.039597 54.0 197.046204 125.0 202.062607 110.0 203.071793 53.0 233.083298 83.0 326.078186 28.0 341.104889 356.0 355.117188 61.0 356.127014 159.0 358.106689 69.0 359.112793 114.0 371.113312 43.0 371.14801 395.0 373.127991 190.0 386.134399 57.0 389.124115 28.0 401.1604 94.0 404.152008 159.0 405.154785 29.0 419.168915 425.0 421.121399 28.0 434.15451 28.0 435.160187 78.0 551.219482 916.0 597.219482 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340170 PEPMASS=1033.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 692.4139 Da; putative annotation: N/A; putative formula: C38H60O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ122_neg_1:scan:4346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340170 SCANS=18631 85.028702 156.0 89.023399 305.0 101.023598 177.0 113.023499 429.0 121.415398 113.0 129.403595 115.0 143.034698 211.0 161.045303 161.0 214.819794 129.0 218.478104 999.0 303.150696 248.0 415.321991 339.0 541.352295 150.0 559.368286 550.0 691.403015 314.0 709.416199 197.0 871.473572 516.0 1033.512085 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340171 PEPMASS=1079.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 900.4727 Da; putative annotation: N/A; putative formula: C59H60N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340171 SCANS=18632 83.012901 46.0 85.028503 247.0 87.007797 51.0 89.023399 766.0 95.012802 134.0 96.829399 44.0 97.028503 54.0 99.007698 23.0 101.023399 534.0 113.016502 13.0 113.023399 999.0 115.039299 10.0 119.033997 158.0 125.023399 80.0 127.039299 12.0 131.034103 92.0 137.023605 10.0 142.026199 85.0 143.034103 239.0 149.044693 70.0 155.0345 19.0 161.044693 485.0 179.055496 330.0 217.070999 16.0 217.861206 10.0 303.146088 14.0 305.0896 11.0 323.099701 11.0 385.31131 30.0 511.343689 54.0 691.407898 16.0 709.416992 125.0 721.417786 68.0 739.42627 35.0 871.471191 962.0 1033.524414 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340172 PEPMASS=767.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propanoic acid, 2-methyl-2-[4-[[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5- thiazolyl]carbonyl]amino]methyl]phenoxy]- (delta mass: 290.0728 Da; putative annotation: N/A; putative formula: C14H14N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340172 SCANS=18633 62.096199 11.0 109.029297 19.0 123.044601 16.0 125.016197 14.0 125.024399 23.0 131.646698 13.0 137.024002 17.0 156.387695 15.0 179.034607 14.0 184.502701 14.0 199.039505 21.0 215.034897 26.0 227.034805 42.0 242.021606 58.0 243.0298 479.0 255.029999 36.0 257.045502 142.0 270.016205 103.0 271.024689 475.0 285.040405 275.0 286.048004 48.0 289.071686 73.0 299.019409 132.0 300.027496 66.0 314.043488 197.0 315.05191 40.0 325.183807 29.0 332.465515 16.0 360.97171 15.0 477.103607 999.0 677.743713 14.0 757.200378 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340173 PEPMASS=395.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 306.0746 Da; putative annotation: N/A; putative formula: C8H14N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_107:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340173 SCANS=18634 57.034 433.0 58.029099 309.0 59.0126 999.0 71.012901 277.0 72.991699 742.0 73.028999 345.0 75.007896 252.0 82.337303 190.0 85.027901 558.0 87.007202 999.0 89.023201 562.0 95.048302 256.0 97.027603 403.0 98.023697 207.0 99.006798 304.0 99.042999 272.0 107.0495 224.0 109.027 252.0 111.043503 418.0 112.037697 310.0 113.022598 609.0 121.063103 250.0 122.061203 249.0 124.0392 250.0 137.059006 298.0 137.096298 243.0 138.054001 239.0 147.080307 360.0 149.058899 297.0 163.075104 196.0 173.0952 250.0 175.110596 375.0 176.071106 254.0 201.091003 368.0 201.127197 417.0 202.123199 246.0 245.117905 564.0 247.153702 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340174 PEPMASS=803.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 610.3498 Da; putative annotation: N/A; putative formula: C28H54N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F7_684:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340174 SCANS=18635 59.013199 511.0 60.206001 250.0 71.013199 807.0 72.992599 490.0 75.008003 292.0 85.029099 618.0 113.0243 999.0 175.024597 311.0 185.481705 330.0 193.035797 286.0 196.664001 288.0 486.962585 287.0 506.432404 295.0 527.78302 335.0 803.380188 934.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340175 PEPMASS=817.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.222 Da; putative annotation: N/A; putative formula: C44H26N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340175 SCANS=18636 50.439201 91.0 51.069599 87.0 59.012402 347.0 71.012299 356.0 73.028 670.0 84.292099 113.0 87.007202 218.0 87.1586 136.0 89.022903 436.0 96.958801 244.0 96.968201 122.0 97.027901 247.0 101.022903 999.0 105.567101 138.0 113.023201 340.0 161.0448 598.0 219.085602 234.0 221.066193 270.0 279.108185 207.0 398.812286 139.0 424.315887 168.0 441.165009 203.0 586.766479 151.0 661.258972 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340176 PEPMASS=443.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 281.964 Da; putative annotation: N/A; putative formula: C6H10N2O3P4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2026_neg:scan:4132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340176 SCANS=18637 54.7374 28.0 56.388302 26.0 59.013401 204.0 71.013496 153.0 72.129501 29.0 73.029198 52.0 80.1203 28.0 80.916603 48.0 85.029404 60.0 87.008598 640.0 87.485001 26.0 88.664703 29.0 97.029503 69.0 99.045197 39.0 101.0243 781.0 106.617699 29.0 107.530701 28.0 111.602203 35.0 113.024399 149.0 114.7519 29.0 115.040199 58.0 125.0242 98.0 127.0401 29.0 137.060593 28.0 143.034897 999.0 159.296005 36.0 161.045502 109.0 182.607498 28.0 197.022003 78.0 199.019104 58.0 210.502502 54.0 359.031097 180.0 361.028015 405.0 367.976501 31.0 397.003998 456.0 443.102692 73.0 443.138397 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340177 PEPMASS=166.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 41.0257 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:8437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340177 SCANS=18638 50.734901 179.0 50.750301 180.0 56.456902 182.0 58.028702 228.0 61.5816 190.0 63.299999 191.0 63.491199 176.0 65.013397 565.0 65.997398 600.0 67.028999 643.0 68.013 679.0 70.7817 199.0 71.004997 175.0 71.077202 174.0 77.013298 225.0 78.514099 210.0 81.044601 605.0 82.028801 367.0 83.023903 258.0 84.007797 206.0 90.813004 173.0 95.023903 436.0 96.007896 330.0 97.039497 187.0 98.023598 801.0 103.105904 181.0 108.020401 227.0 109.039597 911.0 109.852501 177.0 111.018898 227.0 116.251198 186.0 118.039902 228.0 119.429703 215.0 120.055496 308.0 121.039299 198.0 123.018898 228.0 123.055099 288.0 124.050301 212.0 125.034401 999.0 126.492798 187.0 129.625397 183.0 139.013794 822.0 139.050095 985.0 150.007904 234.0 152.835495 188.0 161.229904 175.0 166.013397 724.0 166.024704 519.0 166.049805 691.0 166.061096 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340178 PEPMASS=357.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one (delta mass: 79.952 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T4_neg_1:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340178 SCANS=18639 59.012402 19.0 69.261902 11.0 79.956398 39.0 80.915298 11.0 80.964203 48.0 96.958603 19.0 107.049301 127.0 122.0364 34.0 183.011703 25.0 185.998093 18.0 187.0065 57.0 213.091293 10.0 269.154907 14.0 277.054291 999.0 277.108704 14.0 295.131287 14.0 313.108795 13.0 313.145813 30.0 313.182007 12.0 357.01181 347.0 357.13739 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340179 PEPMASS=281.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Azacytidine (delta mass: 37.9628 Da; putative annotation: N/A; putative formula: C2H-2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_30NEG:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340179 SCANS=18640 55.2453 55.0 55.730301 58.0 56.255299 63.0 60.357399 78.0 60.634102 79.0 63.2337 66.0 63.384602 62.0 67.146301 68.0 71.230003 69.0 74.880302 65.0 77.375397 66.0 77.7267 64.0 78.810799 68.0 81.187798 71.0 81.4217 62.0 82.029999 91.0 93.708397 76.0 99.652496 62.0 110.0252 273.0 111.020798 458.0 112.659401 75.0 134.107498 70.0 140.036194 79.0 179.094299 62.0 179.599792 73.0 200.057693 201.0 217.787201 68.0 243.064301 999.0 281.248291 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340180 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 217.1202 Da; putative annotation: N/A; putative formula: C12H15N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340180 SCANS=18641 53.2864 11.0 59.014 18.0 65.030701 11.0 73.029404 17.0 87.009003 12.0 100.481903 11.0 106.102203 12.0 123.044601 12.0 152.386703 13.0 195.967606 12.0 202.078705 999.0 203.082108 135.0 230.269806 11.0 234.999496 12.0 241.783096 12.0 278.649506 13.0 283.333801 12.0 299.202087 29.0 331.22879 19.0 343.155914 26.0 343.190186 44.0 351.180298 22.0 375.183197 14.0 375.218109 28.0 375.252991 17.0 387.179199 28.0 419.172913 132.0 419.208893 342.0 419.244995 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340181 PEPMASS=220.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 18.0113 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340181 SCANS=18642 70.029404 10.0 72.045097 21.0 79.298302 17.0 91.055199 39.0 92.928802 11.0 98.024696 278.0 176.108704 31.0 202.088303 999.0 219.846497 143.0 219.991104 21.0 220.098907 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340182 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_054:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340182 SCANS=18643 57.033501 740.0 59.012901 999.0 71.013702 361.0 71.048798 241.0 72.992203 618.0 73.028397 616.0 77.824402 200.0 80.9645 240.0 81.740799 171.0 83.049004 495.0 85.028397 432.0 87.007401 561.0 87.0439 198.0 95.048599 359.0 97.028503 332.0 97.065102 424.0 99.0438 356.0 101.023399 218.0 101.130501 160.0 106.928101 178.0 107.048798 212.0 109.064499 452.0 111.043297 348.0 113.022797 198.0 115.038902 227.0 123.080803 376.0 125.059502 657.0 127.0383 236.0 133.100998 281.0 135.079697 207.0 137.059998 266.0 139.076004 292.0 149.096695 311.0 151.074997 515.0 151.111893 691.0 153.090103 187.0 167.104004 185.0 177.090698 381.0 195.1008 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340183 PEPMASS=224.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 80.0433 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:2670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340183 SCANS=18644 50.001202 60.0 59.010101 70.0 59.965099 60.0 61.9865 211.0 62.979599 60.0 64.003098 60.0 66.031601 141.0 69.030701 60.0 78.031303 60.0 79.9561 60.0 92.023201 60.0 96.010201 60.0 96.982201 60.0 104.034401 60.0 108.034203 60.0 109.038597 60.0 116.048203 70.0 117.675301 60.0 118.033897 281.0 121.999901 60.0 123.029701 60.0 123.179398 60.0 124.038803 351.0 125.0158 60.0 126.044098 60.0 137.023102 70.0 138.9944 60.0 143.605103 60.0 144.043304 999.0 144.438293 60.0 144.597107 60.0 145.207794 60.0 145.390793 70.0 146.838196 70.0 150.046997 60.0 152.0298 60.0 169.021698 60.0 181.042496 141.0 182.158005 60.0 188.029694 60.0 191.016998 60.0 195.070694 60.0 222.082108 70.0 223.960495 60.0 224.074097 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340184 PEPMASS=687.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 392.0941 Da; putative annotation: N/A; putative formula: C19H22O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340184 SCANS=18645 54.09 55.0 54.754902 43.0 59.012402 402.0 64.810501 60.0 65.693497 52.0 70.916901 52.0 71.012199 258.0 83.048798 196.0 89.023003 515.0 101.022903 193.0 108.167603 59.0 113.023003 128.0 119.033096 137.0 132.041901 68.0 153.054398 88.0 161.042496 67.0 167.070908 68.0 167.107101 92.0 179.055405 158.0 183.029099 79.0 187.097 70.0 189.091202 999.0 193.257004 58.0 197.044998 287.0 202.661697 57.0 209.078903 246.0 209.095398 204.0 210.080704 128.0 211.097 158.0 239.056305 215.0 262.462891 61.0 295.134094 956.0 296.105713 70.0 300.100311 135.0 311.079193 122.0 312.101105 227.0 315.123901 977.0 327.125092 416.0 341.088898 227.0 411.562805 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340185 PEPMASS=425.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP014913 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340185 SCANS=18646 59.0158 451.0 71.013901 87.0 73.031998 59.0 83.016296 63.0 85.026497 96.0 87.007896 790.0 89.030899 245.0 96.960701 102.0 100.750397 139.0 101.021896 469.0 101.060898 917.0 113.024498 147.0 115.0756 999.0 143.066605 41.0 162.054794 132.0 212.049606 302.0 214.059692 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340186 PEPMASS=504.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 77.9777 Da; putative annotation: N/A; putative formula: CH2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_15:scan:7517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340186 SCANS=18647 78.958 127.0 78.960403 15.0 129.295502 10.0 134.046799 18.0 158.924805 999.0 174.979706 28.0 176.935501 161.0 189.076401 29.0 227.068695 12.0 238.891693 42.0 263.196808 10.0 272.957794 115.0 300.062714 14.0 328.045288 41.0 352.922791 13.0 408.011902 321.0 426.022491 138.0 469.979187 40.0 487.978607 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340187 PEPMASS=775.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 582.182 Da; putative annotation: N/A; putative formula: C25H34N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340187 SCANS=18648 109.028198 11.0 117.033203 58.0 133.028305 14.0 134.036102 612.0 135.043198 26.0 149.059601 92.0 161.0233 35.0 178.026505 24.0 179.033997 31.0 193.049698 999.0 194.052994 37.0 311.056702 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340188 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340188 SCANS=18649 59.012901 373.0 60.257401 223.0 69.5821 273.0 71.013 368.0 89.023697 451.0 101.0243 550.0 106.383102 249.0 132.078796 285.0 221.066605 407.0 300.125214 336.0 323.098114 495.0 396.702911 272.0 485.149689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340189 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340189 SCANS=18650 122.073502 10.0 143.096695 14.0 173.282593 15.0 175.105698 12.0 204.885101 11.0 208.882294 19.0 213.082001 17.0 229.357895 25.0 243.257599 13.0 247.239197 45.0 249.395203 14.0 257.210297 25.0 259.204498 36.0 261.247009 10.0 263.327393 18.0 264.09729 11.0 273.376709 112.0 277.180389 15.0 279.171906 17.0 285.325104 23.0 291.187897 196.0 293.231812 11.0 298.914398 18.0 303.162811 97.0 305.112793 28.0 311.011597 26.0 317.19281 283.0 319.100494 17.0 321.310791 18.0 333.213409 64.0 335.166992 999.0 343.252502 74.0 347.129395 115.0 351.144897 12.0 361.158905 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340190 PEPMASS=399.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 206.0576 Da; putative annotation: SINAPIC ACID CollisionEnergy:102040; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340190 SCANS=18651 52.133499 62.0 57.0331 95.0 59.012402 544.0 62.373501 55.0 64.207497 67.0 71.012299 390.0 71.048698 77.0 72.991798 122.0 75.007301 275.0 79.9562 67.0 85.028 728.0 87.007202 138.0 88.016197 68.0 89.022797 110.0 95.012299 160.0 99.007401 232.0 103.002197 117.0 109.028198 112.0 113.023003 541.0 117.0177 129.0 135.346298 68.0 149.022507 327.0 152.010406 126.0 163.039307 108.0 164.046295 456.0 165.055603 78.0 167.978104 70.0 179.070602 127.0 193.013397 200.0 205.050705 78.0 208.037094 999.0 223.060806 922.0 223.096405 111.0 399.087891 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340191 PEPMASS=463.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 314.1733 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340191 SCANS=18652 57.9035 135.0 59.012402 264.0 63.6875 146.0 71.012299 463.0 73.027901 203.0 89.023003 290.0 101.023003 472.0 113.023201 236.0 126.049301 172.0 133.737595 174.0 161.044098 360.0 193.084198 638.0 198.798904 165.0 230.8759 172.0 280.164612 184.0 289.071686 225.0 326.858887 184.0 327.117004 177.0 331.175903 293.0 334.264008 184.0 463.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340192 PEPMASS=1043.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 882.4621 Da; putative annotation: 26-Desglucoavenacoside A; putative formula: C45H70O17)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340192 SCANS=18653 51.5928 63.0 55.088699 69.0 59.012501 753.0 62.934898 59.0 71.012398 441.0 73.028 237.0 83.012199 119.0 85.028099 250.0 87.007301 82.0 87.043999 101.0 87.183998 67.0 89.023003 405.0 90.080002 70.0 90.752098 76.0 94.8358 70.0 101.023102 999.0 103.038597 191.0 112.984299 69.0 113.023102 241.0 115.038597 76.0 119.0336 183.0 132.627594 64.0 141.530807 68.0 143.033997 259.0 151.860107 73.0 163.060104 188.0 169.4142 69.0 205.071396 174.0 212.978104 69.0 285.724487 78.0 378.727814 87.0 677.163513 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340193 PEPMASS=1269.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1090.5951 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C54H90O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8392:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340193 SCANS=18654 83.013199 74.0 85.030197 142.0 87.012802 103.0 89.022499 336.0 97.0326 111.0 101.022598 267.0 113.0242 424.0 119.035698 422.0 121.027 83.0 125.019302 157.0 131.033798 100.0 131.577194 55.0 141.014008 70.0 143.039001 233.0 159.027695 106.0 161.046799 370.0 169.008194 50.0 173.044205 73.0 179.057693 75.0 191.055496 172.0 201.007706 53.0 219.042099 83.0 221.066498 106.0 275.078613 376.0 305.096497 64.0 323.0914 50.0 409.304688 57.0 439.329498 49.0 490.906189 56.0 603.374207 101.0 605.414978 177.0 607.38739 53.0 673.314087 57.0 749.467773 50.0 765.450012 126.0 767.464111 78.0 768.465088 165.0 929.577881 48.0 1041.529419 71.0 1059.48877 55.0 1059.965454 47.0 1091.515747 93.0 1091.581177 79.0 1091.619873 85.0 1191.593628 71.0 1221.592285 489.0 1222.5896 341.0 1223.614868 999.0 1224.604248 554.0 1225.616821 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340194 PEPMASS=955.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 762.4429 Da; putative annotation: Massbank:PR307756 Saikosaponin b2; putative formula: C42H66O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340194 SCANS=18655 95.229698 27.0 101.017303 84.0 101.771698 43.0 103.003601 81.0 112.984299 75.0 113.024597 303.0 131.035599 146.0 131.8564 32.0 157.0177 59.0 161.044998 245.0 193.035995 999.0 193.116806 43.0 193.190094 43.0 193.709702 26.0 195.040405 68.0 221.062393 63.0 222.001297 34.0 442.955292 28.0 455.31601 54.0 647.330505 44.0 650.357727 41.0 661.312622 63.0 691.37323 64.0 716.218689 31.0 750.375793 64.0 779.414185 57.0 827.443176 49.0 841.22168 36.0 841.416626 115.0 842.225891 59.0 842.42749 117.0 843.174988 26.0 843.418213 84.0 916.364014 63.0 928.37323 86.0 938.509277 64.0 939.79718 66.0 953.774719 61.0 954.442871 32.0 954.669373 34.0 954.854004 54.0 955.076172 30.0 955.254028 64.0 955.307373 26.0 955.349792 41.0 955.451599 820.0 955.555786 43.0 955.683716 34.0 955.756775 37.0 955.791077 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340195 PEPMASS=235.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340195 SCANS=18656 55.017601 52.0 57.033199 66.0 58.004601 27.0 59.009499 45.0 59.012501 999.0 61.237499 21.0 69.033302 89.0 69.095001 184.0 71.012497 583.0 72.991699 133.0 73.028099 134.0 75.007301 55.0 79.955902 25.0 80.963799 43.0 81.033302 24.0 83.012497 90.0 83.048798 33.0 85.028198 263.0 85.999496 31.0 87.0075 344.0 89.023102 370.0 95.012604 44.0 96.007698 23.0 96.775398 32.0 96.7808 46.0 97.028297 28.0 99.0075 87.0 99.043602 25.0 101.023102 400.0 103.002502 41.0 111.043503 34.0 113.022903 219.0 119.033699 128.0 125.022598 51.0 127.037804 26.0 129.017807 78.0 131.032806 31.0 143.033905 35.0 147.028397 39.0 155.033096 40.0 161.043701 36.0 217.034897 54.0 235.0466 236.0 235.081497 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340196 PEPMASS=291.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 98.015 Da; putative annotation: N/A; putative formula: C2H3N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-02:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340196 SCANS=18657 58.029202 26.0 59.013302 113.0 71.013397 128.0 72.992699 104.0 73.029099 33.0 78.958702 494.0 80.964798 18.0 83.013603 45.0 84.008698 25.0 84.045197 14.0 85.029198 55.0 87.008598 91.0 88.987801 17.0 89.0242 631.0 96.959999 98.0 96.969498 698.0 99.008698 15.0 101.024399 43.0 103.003601 46.0 110.985397 999.0 111.020103 22.0 111.9888 17.0 112.040604 14.0 113.024498 133.0 115.003799 54.0 115.020897 78.0 128.0354 277.0 129.019501 17.0 129.038696 24.0 131.035202 39.0 133.014404 92.0 135.031403 14.0 142.051102 63.0 146.046097 14.0 155.046402 16.0 157.031601 42.0 159.010895 29.0 170.045807 33.0 172.0616 19.0 175.024994 42.0 175.042099 66.0 176.936096 286.0 193.035507 243.0 194.038895 26.0 194.946701 195.0 200.056396 64.0 231.032104 29.0 245.078201 24.0 290.087799 39.0 291.053406 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340197 PEPMASS=547.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 398.1364 Da; putative annotation: N/A; putative formula: C22H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:9271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340197 SCANS=18658 54.685501 43.0 57.033901 43.0 57.9492 47.0 58.329399 44.0 58.7276 52.0 59.013199 467.0 67.6073 44.0 67.811501 50.0 68.670097 52.0 68.9953 52.0 71.013298 473.0 73.029099 52.0 77.214996 44.0 85.029198 80.0 87.024696 49.0 89.024101 999.0 89.026703 75.0 90.593399 46.0 99.861603 52.0 101.024399 292.0 102.688499 50.0 112.985802 222.0 113.024597 166.0 125.024597 212.0 130.347504 49.0 131.035004 273.0 132.832596 52.0 133.403595 51.0 149.045502 359.0 152.435394 44.0 160.849396 52.0 161.045898 52.0 169.014404 62.0 173.151901 60.0 190.5466 51.0 191.056305 104.0 192.115997 53.0 207.138794 492.0 208.142303 80.0 256.621002 53.0 264.475494 49.0 293.087799 129.0 300.02771 378.0 301.035706 303.0 316.237915 52.0 321.113403 271.0 339.124207 160.0 408.76709 52.0 418.511597 62.0 433.079315 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340198 PEPMASS=998.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 849.2702 Da; putative annotation: N/A; putative formula: C61H39NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340198 SCANS=18659 71.013 667.0 73.028503 402.0 78.725304 105.0 85.0289 265.0 86.510902 118.0 89.023499 416.0 89.801804 99.0 101.023598 685.0 113.023598 999.0 114.824501 126.0 128.034393 145.0 131.034103 874.0 131.070206 526.0 149.044998 272.0 191.056 176.0 222.344894 194.0 461.141998 159.0 497.153198 149.0 527.16217 191.0 557.165588 144.0 584.173279 144.0 731.218018 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340199 PEPMASS=324.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 87.9724 Da; putative annotation: N/A; putative formula: CN2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_96RM_GW-9591-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run789:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340199 SCANS=18660 55.592999 11.0 59.822399 11.0 130.537399 11.0 172.016998 29.0 173.019608 60.0 177.055206 19.0 178.059402 17.0 187.040405 42.0 188.043594 153.0 205.050293 77.0 206.053894 320.0 235.061493 147.0 236.064606 999.0 280.054108 112.0 324.043793 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340200 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:9844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340200 SCANS=18661 54.029598 92.0 54.786301 97.0 59.0131 336.0 59.719398 88.0 63.838799 94.0 68.073601 92.0 71.013199 385.0 78.650398 97.0 83.049797 999.0 85.028999 161.0 89.024101 483.0 91.912697 111.0 103.740196 91.0 106.900398 91.0 109.029404 210.0 112.985703 181.0 113.024399 127.0 121.029503 354.0 135.045593 110.0 142.444305 99.0 151.039993 249.0 152.011307 212.0 153.434692 103.0 169.014206 290.0 178.695007 111.0 184.819305 112.0 189.0923 130.0 192.902496 102.0 205.0867 700.0 219.102798 681.0 234.089905 219.0 250.123795 243.0 251.126205 109.0 289.142487 108.0 294.113892 458.0 295.116913 216.0 295.134399 135.0 326.139587 424.0 327.143402 224.0 330.037689 199.0 333.734497 114.0 345.061615 300.0 349.037811 121.0 356.12561 115.0 363.847595 125.0 371.1492 794.0 372.153107 166.0 440.256714 135.0 459.456909 103.0 509.9841 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340201 PEPMASS=239.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 60.0229 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340201 SCANS=18662 59.012798 999.0 69.032303 16.0 71.011497 74.0 73.028198 40.0 81.0382 16.0 83.013603 40.0 85.027 103.0 87.009499 300.0 89.024101 53.0 95.014397 24.0 97.026398 32.0 99.007698 85.0 101.027397 40.0 113.026199 24.0 117.0187 89.0 124.0084 16.0 125.026199 64.0 129.016006 24.0 130.994904 16.0 141.018906 40.0 147.033005 16.0 159.031799 32.0 161.046204 237.0 177.039001 24.0 179.056793 265.0 223.024704 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340202 PEPMASS=516.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 323.8621 Da; putative annotation: N/A; putative formula: C12H4O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098391_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340202 SCANS=18663 54.408001 110.0 56.770802 97.0 61.960098 91.0 66.578499 88.0 68.887604 98.0 71.012299 283.0 71.741898 107.0 72.991798 189.0 75.007301 130.0 85.028 186.0 89.022697 165.0 92.926498 999.0 94.923599 730.0 101.023102 239.0 102.955597 177.0 105.728302 118.0 112.088097 120.0 113.0233 571.0 118.666702 117.0 119.033798 128.0 126.5084 116.0 131.033905 139.0 154.897705 139.0 161.044998 139.0 175.024399 276.0 176.900604 221.0 186.657806 120.0 222.894196 134.0 228.842407 165.0 236.856903 217.0 244.889297 123.0 250.833694 114.0 260.873688 274.0 312.696991 131.0 357.104797 125.0 457.123688 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340203 PEPMASS=380.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060"" (delta mass: 70.0267 Da; putative annotation: N/A; putative formula: CH2N4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep1:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340203 SCANS=18664 58.0298 107.0 59.013802 373.0 71.013802 94.0 72.993103 80.0 80.965103 121.0 83.013802 94.0 85.029503 121.0 86.024696 83.0 87.008797 157.0 89.0243 130.0 98.024696 95.0 100.040298 996.0 101.0243 133.0 110.024696 138.0 112.040398 545.0 113.0243 125.0 124.040298 132.0 128.035294 141.0 138.056 91.0 140.0354 86.0 142.050995 114.0 150.056107 93.0 154.050995 87.0 201.070908 412.0 202.072296 430.0 202.078796 999.0 203.082001 86.0 203.087097 151.0 204.103104 85.0 230.118896 134.0 248.129105 155.0 249.124207 91.0 274.10849 149.0 274.119507 80.0 292.082397 88.0 292.11911 239.0 292.129791 81.0 318.098389 156.0 336.072601 132.0 336.108887 393.0 336.119507 141.0 336.129486 81.0 336.144897 86.0 362.087891 115.0 380.061615 110.0 380.096893 849.0 380.119507 107.0 380.134308 236.0 380.144714 116.0 380.158813 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340204 PEPMASS=586.689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 245.5801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:4032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340204 SCANS=18665 71.014 43.0 89.023804 24.0 112.039703 109.0 113.022797 55.0 125.025299 201.0 126.055702 58.0 154.053299 320.0 161.045593 131.0 179.055695 999.0 184.069107 35.0 221.071503 153.0 305.088196 135.0 323.094391 324.0 503.161011 289.0 575.176697 185.0 587.078674 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340205 PEPMASS=354.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.0636 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_A:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340205 SCANS=18666 50.3913 42.0 51.385502 41.0 57.033798 54.0 62.8456 47.0 79.957001 81.0 85.0289 999.0 89.024101 52.0 95.014 69.0 95.298203 66.0 96.959999 319.0 107.573097 48.0 113.0242 607.0 129.019608 57.0 134.0616 269.0 152.051498 55.0 172.992203 214.0 178.051102 703.0 183.913895 71.0 191.020294 241.0 206.510406 61.0 209.031204 221.0 224.955597 52.0 228.950897 87.0 285.184998 62.0 307.043488 111.0 308.047791 66.0 348.351898 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340206 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340206 SCANS=18667 50.118 85.0 55.051399 92.0 61.058498 96.0 64.0308 89.0 64.528198 87.0 73.028603 107.0 73.060402 103.0 82.340897 97.0 84.451103 104.0 85.028503 161.0 87.007698 999.0 90.682503 98.0 96.920303 107.0 101.023499 117.0 106.502098 92.0 113.023399 234.0 116.937302 112.0 121.480698 114.0 123.453903 99.0 129.018402 320.0 131.368698 98.0 133.013794 151.0 140.663193 100.0 157.013199 140.0 168.440506 94.0 175.023895 367.0 212.133896 91.0 217.383301 277.0 254.739899 101.0 267.072113 304.0 303.509613 171.0 337.077789 115.0 355.089294 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340207 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.1464 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:9139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340207 SCANS=18668 71.013 399.0 73.028702 205.0 85.0289 149.0 97.574303 70.0 101.023399 268.0 113.023598 235.0 118.781097 73.0 120.491203 73.0 161.044006 240.0 173.543106 999.0 185.263306 70.0 202.097794 65.0 269.638885 82.0 271.859711 74.0 301.972595 68.0 315.180603 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340208 PEPMASS=381.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cellobiose (delta mass: 40.0317 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340208 SCANS=18669 57.033501 245.0 59.012798 515.0 67.383499 80.0 69.033401 103.0 71.012901 687.0 72.991898 327.0 73.028503 360.0 75.007599 233.0 81.033401 144.0 83.012604 249.0 85.028397 999.0 86.0 96.0 87.0075 277.0 87.044098 160.0 89.023102 118.0 95.012604 137.0 97.028503 181.0 99.0075 246.0 99.043999 125.0 101.0233 310.0 106.271896 75.0 109.028099 229.0 111.006897 77.0 111.044403 82.0 112.015503 147.0 113.023201 459.0 113.059196 100.0 115.039001 122.0 117.017899 71.0 123.044502 84.0 125.2995 69.0 125.872002 87.0 127.039101 204.0 129.018707 143.0 130.026398 76.0 131.033401 75.0 132.296494 84.0 141.017807 70.0 141.089096 78.0 143.033096 75.0 145.049606 111.0 159.064697 96.0 160.863205 68.0 173.043198 108.0 177.076996 87.0 191.091797 372.0 220.284698 398.0 327.155609 84.0 345.164612 149.0 381.140503 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340209 PEPMASS=671.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 478.2148 Da; putative annotation: N/A; putative formula: C25H38N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl3:scan:7665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340209 SCANS=18670 59.012299 26.0 85.027901 10.0 96.958397 32.0 113.022697 15.0 117.033096 23.0 134.035904 542.0 149.059296 89.0 152.994797 22.0 160.015198 47.0 175.038803 142.0 178.025604 12.0 193.0495 999.0 255.232193 40.0 277.166504 14.0 279.233185 12.0 307.122192 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340210 PEPMASS=859.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 552.2588 Da; putative annotation: N/A; putative formula: C30H48OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8452:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340210 SCANS=18671 73.163803 13.0 85.030403 22.0 99.014 14.0 101.025703 77.0 103.041496 31.0 113.023003 36.0 125.023697 168.0 127.041603 18.0 143.037704 34.0 145.046005 15.0 161.044296 151.0 163.061203 174.0 164.018402 11.0 187.055801 21.0 188.057602 19.0 188.081604 11.0 229.065994 13.0 247.088196 86.0 260.114807 33.0 289.091614 23.0 305.433594 10.0 306.7883 12.0 307.103394 700.0 308.109009 38.0 334.105103 16.0 334.140686 11.0 406.172394 999.0 407.179413 82.0 451.148407 13.0 452.183105 189.0 453.188599 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340211 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340211 SCANS=18672 59.013199 189.0 61.987701 35.0 71.013298 358.0 73.028999 33.0 78.958603 341.0 85.029198 39.0 85.076698 16.0 87.008301 25.0 88.040001 19.0 89.024101 598.0 89.026901 15.0 96.969398 999.0 99.056198 122.0 100.040199 195.0 101.021103 19.0 101.0242 297.0 110.985199 348.0 112.040298 17.0 113.024399 97.0 117.066902 45.0 119.034897 159.0 122.298302 15.0 127.0513 15.0 129.066895 177.0 131.035004 153.0 132.030396 30.0 139.087494 17.0 140.071793 29.0 143.034897 18.0 149.045395 514.0 157.098099 215.0 158.101807 29.0 171.077499 38.0 176.056396 147.0 179.056107 47.0 183.077499 21.0 189.088196 23.0 189.526199 15.0 195.051498 18.0 201.088104 688.0 202.091507 67.0 209.903503 14.0 211.108902 14.0 235.8508 18.0 237.847595 19.0 239.077103 135.0 241.011902 20.0 255.098404 15.0 273.038086 45.0 273.108887 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340212 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_6b_NEG:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340212 SCANS=18673 51.919399 96.0 53.7691 91.0 59.0126 218.0 71.012901 149.0 73.028503 107.0 75.007698 135.0 76.956902 81.0 78.917801 106.0 78.957802 120.0 80.964203 206.0 85.028198 136.0 87.007698 999.0 96.959099 766.0 98.0243 105.0 99.007401 239.0 113.023697 112.0 126.904099 259.0 129.018707 157.0 143.034607 126.0 173.057404 96.0 189.040298 258.0 219.634598 411.0 219.660706 178.0 240.876999 193.0 261.117615 93.0 265.086487 96.0 265.121185 112.0 303.157288 168.0 309.071899 108.0 309.110107 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340213 PEPMASS=368.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 74.0377 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340213 SCANS=18674 56.531502 26.0 72.041 26.0 73.028099 36.0 74.260201 26.0 90.344498 31.0 96.783302 30.0 130.086304 81.0 154.061493 43.0 165.040604 48.0 249.673096 30.0 276.065887 194.0 277.050812 68.0 278.058685 95.0 279.054688 56.0 289.806 32.0 292.062408 38.0 294.077606 999.0 300.193207 86.0 368.112701 527.0 368.219696 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340214 PEPMASS=400.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 221.018 Da; putative annotation: N/A; putative formula: C7H11NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340214 SCANS=18675 44.996498 29.0 59.0121 224.0 60.012798 29.0 61.9851 420.0 71.009499 175.0 72.012497 29.0 78.955803 29.0 83.012703 45.0 85.0261 130.0 86.0308 110.0 87.004601 73.0 88.011703 29.0 89.023201 999.0 90.025803 110.0 95.0093 29.0 96.960297 73.0 98.954903 29.0 100.037102 45.0 101.023499 196.0 102.024597 45.0 111.003601 29.0 112.038101 29.0 113.0205 681.0 114.023804 420.0 115.032898 57.0 119.034401 216.0 120.040802 45.0 131.030594 98.0 132.034805 57.0 141.015793 45.0 142.052399 73.0 143.033997 57.0 144.035797 45.0 149.042404 45.0 159.030304 45.0 160.058105 73.0 161.044601 118.0 162.052094 73.0 171.004898 29.0 178.506393 29.0 178.885895 57.0 179.055099 371.0 180.0569 102.0 221.068802 73.0 224.203796 29.0 224.405807 29.0 263.074799 45.0 340.090698 45.0 340.324005 29.0 380.971313 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340215 PEPMASS=422.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 180.0963 Da; putative annotation: N/A; putative formula: C11H16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:6269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340215 SCANS=18676 41.9991 155.0 59.0112 155.0 61.987598 466.0 88.040199 311.0 112.073898 155.0 119.016197 155.0 122.998596 155.0 126.052002 311.0 137.097198 155.0 141.011597 155.0 145.084305 155.0 153.067902 155.0 159.013794 155.0 166.020493 155.0 171.076202 155.0 181.097397 155.0 186.074997 133.0 191.048203 133.0 192.028503 133.0 195.009903 155.0 197.099792 466.0 197.943207 155.0 198.1073 466.0 224.0952 311.0 225.089401 311.0 226.117401 133.0 227.118103 155.0 240.101898 155.0 242.105194 466.0 256.921906 155.0 257.92981 155.0 259.059601 155.0 260.132904 155.0 261.922211 155.0 272.14621 155.0 279.951996 155.0 284.129608 155.0 301.974396 155.0 302.140503 999.0 318.870087 311.0 321.891296 155.0 332.13559 311.0 336.885712 155.0 352.052704 155.0 385.910614 155.0 392.189301 155.0 394.064697 155.0 404.155304 155.0 422.02121 155.0 422.13089 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340216 PEPMASS=981.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:1 (delta mass: 446.3574 Da; putative annotation: N/A; putative formula: C21H46N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_E_Hilic_Neg:scan:3848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340216 SCANS=18677 99.014999 18.0 99.871696 19.0 100.249199 22.0 102.234001 28.0 114.934502 23.0 115.0131 21.0 122.360397 32.0 124.0961 26.0 124.129501 27.0 130.644897 26.0 150.572098 30.0 164.453201 29.0 173.406998 447.0 173.446304 29.0 182.114304 37.0 190.784195 31.0 198.885696 32.0 199.424606 36.0 253.215805 999.0 253.227203 20.0 255.033905 34.0 256.273102 36.0 281.246887 428.0 299.257294 233.0 304.850006 37.0 533.843384 39.0 535.470886 863.0 535.516907 55.0 633.32843 37.0 682.61792 40.0 793.893921 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340217 PEPMASS=709.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 43.9797 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340217 SCANS=18678 89.022697 330.0 161.023804 779.0 161.181702 211.0 179.036896 999.0 179.073303 513.0 208.956406 367.0 211.058502 247.0 283.110107 422.0 323.078796 321.0 323.113403 257.0 324.079193 266.0 339.073212 422.0 339.096893 302.0 341.087708 348.0 342.12439 183.0 477.145203 211.0 485.125 211.0 487.701385 403.0 547.143982 907.0 547.174622 486.0 665.068604 284.0 665.205322 440.0 666.994995 202.0 709.194092 797.0 709.228088 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340218 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 330.0736 Da; putative annotation: N/A; putative formula: C13H22N2P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340218 SCANS=18679 51.490398 186.0 59.310902 172.0 71.012497 381.0 75.497498 201.0 80.8955 195.0 82.463799 176.0 83.997704 191.0 85.925697 178.0 86.3815 199.0 89.023102 376.0 100.603699 181.0 101.023201 977.0 112.2593 205.0 113.023102 361.0 131.033997 999.0 149.044495 313.0 193.696198 198.0 208.460098 242.0 315.656799 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340219 PEPMASS=291.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 116.9438 Da; putative annotation: N/A; putative formula: C2H2NO-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340219 SCANS=18680 57.033001 44.0 58.0364 31.0 59.012299 525.0 60.015701 100.0 71.012299 88.0 72.015503 55.0 72.991203 26.0 75.007202 133.0 76.010498 42.0 76.959702 28.0 85.027901 390.0 86.031197 358.0 87.007202 56.0 87.032204 26.0 88.010498 32.0 89.022903 48.0 90.026199 26.0 95.012199 105.0 96.015503 162.0 99.007103 144.0 100.010399 138.0 103.001999 66.0 104.005203 38.0 112.936302 65.0 113.022697 629.0 113.939598 31.0 114.006699 21.0 114.026001 999.0 114.933296 820.0 115.0019 27.0 115.026901 63.0 115.9366 229.0 116.004997 32.0 116.030197 29.0 117.017799 53.0 118.020798 67.0 129.017502 35.0 130.020996 54.0 158.015503 24.0 172.952103 32.0 175.022903 74.0 176.026398 215.0 177.0271 21.0 178.030396 21.0 187.975601 26.0 207.965897 36.0 231.966293 47.0 232.973907 19.0 291.967285 185.0 292.084198 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340220 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_063:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340220 SCANS=18681 57.0336 509.0 59.012798 999.0 71.012604 193.0 71.049301 151.0 72.991898 292.0 73.028397 432.0 83.049004 267.0 85.028397 248.0 85.064598 116.0 87.007401 379.0 87.044601 170.0 95.049103 130.0 96.959 139.0 97.027702 238.0 97.064598 177.0 99.043701 206.0 109.064499 193.0 111.0438 232.0 111.080597 142.0 113.022697 196.0 113.059097 178.0 115.0373 113.0 121.0644 173.0 123.043503 182.0 123.080002 161.0 125.059196 236.0 127.037903 158.0 127.075104 112.0 135.080399 142.0 137.059906 109.0 139.074707 147.0 147.080597 113.0 149.095398 131.0 151.075394 152.0 161.0952 151.0 175.112793 116.0 177.125 130.0 187.112396 124.0 189.127502 127.0 201.127197 142.0 213.126205 140.0 217.160995 116.0 227.142105 144.0 229.160797 128.0 245.152206 206.0 271.164398 108.0 315.182892 118.0 333.194 211.0 377.181305 205.0 421.177887 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340221 PEPMASS=371.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340221 SCANS=18682 71.013802 122.0 72.992996 27.0 73.029404 16.0 75.008698 25.0 83.013802 17.0 85.029404 391.0 87.008698 16.0 89.024399 73.0 101.024399 59.0 109.029503 14.0 111.008797 44.0 113.024399 17.0 115.0037 17.0 119.035004 29.0 119.050201 241.0 129.019394 43.0 133.014297 51.0 133.029602 210.0 134.037399 41.0 135.045197 499.0 135.050995 11.0 143.035004 14.0 147.029907 26.0 147.044998 16.0 148.052994 12.0 149.060898 27.0 161.024506 576.0 161.032104 12.0 163.0401 200.0 173.497101 11.0 175.0401 16.0 177.055695 25.0 179.035004 337.0 189.055801 35.0 191.019806 162.0 191.035095 13.0 191.056198 12.0 202.078796 106.0 202.095901 19.0 202.100693 14.0 203.035004 63.0 207.066299 23.0 209.030304 999.0 209.041107 15.0 209.047699 11.0 221.045502 16.0 233.045593 83.0 251.056198 87.0 281.066711 100.0 371.098297 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340222 PEPMASS=635.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 460.2041 Da; putative annotation: N/A; putative formula: C25H36N2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340222 SCANS=18683 68.995201 10.0 72.992699 99.0 75.008003 138.0 112.986198 17.0 129.092499 17.0 175.097595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340223 PEPMASS=1047.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4468 Da; putative annotation: N/A; putative formula: C55H65O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340223 SCANS=18684 72.992203 54.0 73.028397 57.0 83.012802 66.0 85.028397 254.0 87.007797 40.0 88.116203 26.0 89.0233 999.0 89.364799 21.0 95.012703 111.0 97.028297 72.0 101.023399 566.0 113.0159 17.0 113.0233 742.0 113.032303 29.0 116.177696 24.0 119.034103 168.0 125.023499 111.0 131.034195 115.0 134.749802 28.0 142.026306 103.0 143.034103 147.0 149.044601 69.0 161.044693 413.0 167.035507 26.0 179.055405 104.0 208.456802 26.0 219.221405 173.0 298.022186 27.0 303.154602 51.0 385.311096 28.0 481.333191 104.0 679.407227 152.0 691.405029 53.0 707.105774 25.0 709.412476 57.0 814.862427 23.0 841.460388 421.0 885.451721 95.0 1047.503418 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340224 PEPMASS=331.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01832 3,4-Dihydroxy-L-phenylalanine (delta mass: 135.0584 Da; putative annotation: N/A; putative formula: C2H9N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:3904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340224 SCANS=18685 56.980598 109.0 58.029999 21.0 59.014 27.0 78.919098 16.0 79.957603 222.0 80.050903 59.0 80.965401 168.0 81.054199 23.0 92.050797 118.0 93.054199 16.0 95.050598 89.0 111.033096 70.0 111.045502 21.0 112.040802 34.0 114.926598 23.0 116.923698 16.0 116.928703 24.0 124.040703 25.0 126.092796 40.0 135.056793 999.0 136.041 97.0 137.044098 24.0 139.040604 20.0 150.020203 25.0 151.023499 20.0 152.072296 122.0 161.036301 69.0 162.020294 51.0 163.023697 48.0 177.997406 28.0 178.051407 93.0 183.973099 83.0 192.067703 18.0 196.062103 411.0 200.072906 26.0 203.990906 17.0 213.974304 52.0 215.954193 17.0 215.970795 36.0 229.099197 23.0 230.050598 23.0 242.986801 19.0 244.063293 78.0 244.082001 68.0 273.089905 23.0 287.975708 19.0 288.055511 62.0 288.072296 41.0 288.135986 53.0 314.116211 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340225 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 258.1001 Da; putative annotation: N/A; putative formula: C14H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:5473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340225 SCANS=18686 109.039803 51.0 127.050797 228.0 147.044098 21.0 164.071396 12.0 214.087296 11.0 231.112198 53.0 274.220795 20.0 275.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340226 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_4:scan:3821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340226 SCANS=18687 59.012501 445.0 65.0131 173.0 70.882599 122.0 72.577003 197.0 105.044998 128.0 114.762299 119.0 121.039101 214.0 133.040207 189.0 133.0504 131.0 134.034302 261.0 148.050201 999.0 173.3927 123.0 175.061905 570.0 175.097107 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340227 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-Laurotetanine (delta mass: 5.3602 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S004:scan:24651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340227 SCANS=18688 256.069397 38.0 296.098114 122.0 325.146393 171.0 325.189209 128.0 325.208313 85.0 326.14389 999.0 327.151886 386.0 329.2052 172.0 329.238586 86.0 331.180695 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340228 PEPMASS=291.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 81.9615 Da; putative annotation: N/A; putative formula: C2H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_161-EF1_RtExud-NO3-Nfree-w5-12h_1__125:scan:4818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340228 SCANS=18689 50.590599 19.0 53.510502 19.0 57.033699 28.0 59.012798 265.0 63.2243 18.0 63.805901 21.0 66.087898 27.0 76.200302 23.0 76.436401 23.0 79.738197 23.0 83.832802 21.0 89.691902 24.0 96.217499 25.0 100.584503 23.0 112.985199 26.0 123.060997 112.0 127.0009 469.0 129.2155 27.0 136.600098 29.0 141.0168 272.0 144.991196 54.0 153.052399 56.0 154.992004 30.0 161.044998 41.0 163.037796 98.0 165.052597 241.0 166.991898 212.0 182.120407 29.0 182.986694 25.0 186.998199 717.0 191.055801 98.0 207.004593 383.0 208.983002 35.0 209.002701 51.0 209.042603 999.0 209.063705 60.0 227.010696 95.0 230.988495 101.0 235.055695 52.0 238.906204 25.0 250.993301 37.0 270.979309 33.0 271.003906 37.0 291.012695 31.0 291.045502 161.0 291.198486 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340229 PEPMASS=328.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 99.0692 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:6766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340229 SCANS=18690 116.07 999.0 127.870499 419.0 142.069397 44.0 155.065796 92.0 156.084702 324.0 173.087906 49.0 199.105392 550.0 284.170013 188.0 328.15509 403.0 328.175507 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340230 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-.alpha.-ethyltryptamine (delta mass: 4.3603 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S066:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340230 SCANS=18691 128.036407 228.0 143.0681 80.0 144.066696 999.0 160.061905 255.0 201.1306 476.0 204.084106 428.0 205.067795 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340231 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FUCOSE (delta mass: 184.1103 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340231 SCANS=18692 57.033798 230.0 57.034199 375.0 57.034599 440.0 57.035 316.0 59.012699 331.0 59.013199 650.0 59.013599 991.0 59.014 999.0 59.0145 646.0 59.0149 309.0 61.9884 204.0 71.013496 281.0 71.014099 261.0 73.0289 284.0 73.029503 369.0 73.030098 287.0 87.006897 256.0 87.007698 487.0 87.0084 714.0 87.009201 655.0 87.010002 403.0 87.044601 237.0 87.045303 245.0 89.024101 219.0 89.024902 202.0 97.065201 263.0 97.066101 292.0 99.0439 256.0 99.0448 362.0 99.045799 314.0 113.059799 240.0 113.060898 282.0 145.048492 218.0 145.050095 313.0 145.051804 277.0 243.121506 201.0 243.125107 205.0 301.164612 259.0 301.169495 208.0 329.157898 263.0 329.163513 249.0 347.154785 249.0 347.161011 498.0 347.167114 749.0 347.173187 724.0 347.179413 462.0 347.197815 287.0 347.203888 472.0 347.210114 492.0 347.216187 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340232 PEPMASS=243.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340232 SCANS=18693 59.0131 361.0 59.014599 12.0 71.013199 133.0 73.028702 25.0 78.958504 172.0 79.956802 37.0 80.9646 385.0 83.013298 25.0 85.0289 14.0 87.008102 13.0 88.039803 11.0 89.023903 339.0 94.9804 79.0 96.959602 13.0 96.9692 540.0 97.028999 32.0 101.024101 880.0 101.026802 11.0 102.055702 118.0 110.985001 134.0 113.0243 86.0 119.034698 861.0 122.975502 225.0 125.024002 48.0 127.039803 20.0 128.035095 174.0 131.034698 35.0 131.046005 34.0 132.029999 87.0 143.034698 29.0 146.0457 823.0 147.049103 26.0 149.045303 52.0 152.986099 396.0 153.989807 11.0 154.982101 12.0 164.986099 27.0 173.104004 22.0 179.055893 27.0 182.996597 449.0 184.000305 29.0 184.992599 16.0 191.055801 21.0 206.996796 128.0 207.999603 14.0 209.066605 237.0 225.007004 32.0 242.079697 18.0 243.0177 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340233 PEPMASS=211.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 20.0113 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_151_H3_DN_Neg:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340233 SCANS=18694 71.224503 48.0 99.117599 17.0 121.025101 25.0 124.277397 11.0 125.175903 14.0 137.071396 28.0 139.094299 63.0 143.070602 234.0 144.000305 50.0 146.8405 25.0 148.949905 34.0 151.043503 77.0 152.262695 28.0 153.247696 13.0 156.045105 25.0 164.961594 71.0 166.100204 47.0 167.052307 999.0 169.111893 66.0 179.013901 239.0 181.275299 30.0 183.095505 183.0 184.113297 74.0 189.003403 31.0 191.041901 424.0 193.063507 224.0 195.071701 74.0 196.0224 99.0 211.030899 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340234 PEPMASS=395.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one (delta mass: 120.0418 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340234 SCANS=18695 69.963799 25.0 71.012398 11.0 77.038101 32.0 79.017403 27.0 121.027901 21.0 123.080002 22.0 125.059097 16.0 149.022705 47.0 161.0224 18.0 163.002808 11.0 163.0383 26.0 173.060104 16.0 175.039001 26.0 189.054092 10.0 190.026093 11.0 191.033798 14.0 203.033997 21.0 217.049805 727.0 218.057693 365.0 219.065002 15.0 227.034698 25.0 229.050095 14.0 232.073196 25.0 233.081894 20.0 247.070908 16.0 247.097198 699.0 257.081787 35.0 275.092285 999.0 287.0914 35.0 305.102203 21.0 395.134186 986.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340235 PEPMASS=456.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 266.0993 Da; putative annotation: N/A; putative formula: C15H14N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340235 SCANS=18696 89.026497 30.0 116.054298 188.0 128.052002 386.0 139.0784 112.0 144.045303 684.0 146.061096 999.0 172.040604 572.0 190.051895 667.0 191.114807 374.0 283.106598 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340236 PEPMASS=382.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 221.0482 Da; putative annotation: N/A; putative formula: C6H13N3O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_16:scan:6813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340236 SCANS=18697 52.910198 22.0 52.929901 22.0 60.755901 24.0 68.107597 28.0 71.012703 63.0 74.023903 30.0 77.519096 25.0 78.958 391.0 86.989799 31.0 96.9683 26.0 115.002701 149.0 116.005997 63.0 116.431702 26.0 124.133202 30.0 129.037506 46.0 134.046204 999.0 135.043701 47.0 135.0495 143.0 137.363998 27.0 143.034103 51.0 143.045197 49.0 144.048904 36.0 158.925201 30.0 161.044693 402.0 183.049301 28.0 187.041504 42.0 195.962494 31.0 205.051895 187.0 206.067596 255.0 207.072098 307.0 245.901901 30.0 250.056793 31.0 251.061401 34.0 267.092407 38.0 279.772095 28.0 305.0625 34.0 315.964386 32.0 339.078888 33.0 341.073914 39.0 365.053497 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340237 PEPMASS=262.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 102.0813 Da; putative annotation: N/A; putative formula: C4H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:76:scan:3482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340237 SCANS=18698 90.934196 100.0 92.93 281.0 100.133301 97.0 107.599098 70.0 112.987099 68.0 113.778297 65.0 116.051598 802.0 160.039597 999.0 178.514999 71.0 188.034805 122.0 202.0858 107.0 219.000305 299.0 262.018799 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340238 PEPMASS=211.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 40.9962 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340238 SCANS=18699 64.408997 39.0 66.238602 39.0 70.109703 47.0 74.477303 42.0 74.602402 39.0 77.904099 42.0 84.2229 37.0 85.028603 117.0 88.033096 44.0 94.284698 45.0 100.217499 52.0 103.024902 45.0 112.985001 53.0 120.944603 53.0 124.015602 213.0 136.939102 96.0 138.964401 45.0 142.037704 44.0 146.395493 42.0 149.879501 38.0 152.0103 228.0 164.934097 472.0 167.033997 999.0 178.995895 41.0 205.184998 55.0 210.9133 138.0 211.0233 63.0 211.034103 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340239 PEPMASS=431.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 249.9402 Da; putative annotation: N/A; putative formula: C11H6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340239 SCANS=18700 59.014301 495.0 71.014198 423.0 85.030403 137.0 89.024902 271.0 101.025002 565.0 113.025703 177.0 119.052002 180.0 122.957199 271.0 138.952499 390.0 145.030197 250.0 148.910706 527.0 161.047104 181.0 162.9272 188.0 163.042099 625.0 166.947296 999.0 174.927795 336.0 176.906097 133.0 176.969604 178.0 190.918304 133.0 194.979294 418.0 223.099396 227.0 227.037094 146.0 234.833801 119.0 241.000504 170.0 266.938385 351.0 284.98941 723.0 363.068298 239.0 363.169891 371.0 385.144806 250.0 431.012085 419.0 431.157715 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340240 PEPMASS=285.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 92.0631 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S74_neg_1:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340240 SCANS=18701 57.033401 298.0 59.012798 838.0 71.012703 362.0 71.049004 137.0 72.991997 277.0 73.028397 298.0 79.9562 159.0 83.049004 257.0 85.028603 523.0 87.007599 254.0 87.044098 142.0 89.023201 225.0 97.028297 232.0 99.043701 204.0 101.023399 188.0 107.049202 150.0 109.064697 254.0 111.0439 207.0 113.023903 243.0 121.028801 152.0 121.064796 151.0 123.0439 263.0 123.080704 151.0 125.034698 293.0 125.059799 402.0 127.076302 141.0 135.080704 171.0 137.059402 283.0 137.096802 173.0 139.039093 265.0 139.075195 247.0 141.054993 147.0 149.023804 229.0 151.076004 179.0 153.091202 144.0 161.096802 171.0 165.054993 340.0 165.091202 179.0 167.071198 204.0 167.107498 145.0 179.107101 375.0 181.050293 224.0 207.066299 337.0 223.097794 347.0 241.1064 229.0 241.135101 214.0 267.087189 217.0 284.95871 397.0 285.09671 999.0 285.133514 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340241 PEPMASS=152.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 42.0092 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:5584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340241 SCANS=18702 64.006104 80.0 65.015297 203.0 66.000397 245.0 67.029701 658.0 68.014 124.0 80.027397 90.0 82.041801 137.0 83.023697 137.0 92.023697 241.0 95.025101 294.0 106.040398 310.0 106.975098 52.0 110.036102 158.0 110.041298 264.0 111.022903 265.0 122.0326 999.0 125.034599 169.0 134.047394 58.0 152.025497 124.0 152.038406 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340242 PEPMASS=621.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 442.1997 Da; putative annotation: N/A; putative formula: C28H31N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096994_n:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340242 SCANS=18703 57.0331 502.0 59.012402 273.0 71.012299 161.0 73.028 36.0 83.012299 26.0 85.028 54.0 87.007202 14.0 89.022903 179.0 95.012604 18.0 99.043701 137.0 101.023003 381.0 113.023003 126.0 119.0336 80.0 125.023003 103.0 143.033905 22.0 147.080307 20.0 149.059692 55.0 161.0448 10.0 297.149689 126.0 315.1604 691.0 459.202911 246.0 477.213196 999.0 478.21579 10.0 519.223511 125.0 559.252075 18.0 621.25769 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340243 PEPMASS=413.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340243 SCANS=18704 55.0182 43.0 55.599998 13.0 58.005299 36.0 59.013199 163.0 70.295502 10.0 71.013397 343.0 72.992599 50.0 73.029099 57.0 83.013496 52.0 85.029198 300.0 87.008698 32.0 89.024002 110.0 95.013603 26.0 97.029404 60.0 99.0084 28.0 101.024498 156.0 103.364601 14.0 108.021797 25.0 111.222504 12.0 113.024399 89.0 114.884598 14.0 115.0401 319.0 119.034897 61.0 121.029297 37.0 123.045197 17.0 127.040001 122.0 161.045807 22.0 192.079193 28.0 204.042694 21.0 207.102203 24.0 218.058395 67.0 221.383301 14.0 233.082596 17.0 240.112106 14.0 251.092697 274.0 291.799194 15.0 293.102692 36.0 295.026886 17.0 357.227295 17.0 369.154602 25.0 413.145508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340244 PEPMASS=621.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 460.1439 Da; putative annotation: Calceolarioside A; putative formula: C23H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340244 SCANS=18705 57.129398 40.0 58.2253 51.0 62.706501 48.0 66.675797 48.0 71.013603 93.0 73.029404 111.0 86.521202 58.0 87.008797 51.0 88.987801 211.0 89.0243 464.0 97.029297 124.0 101.024399 497.0 106.237701 52.0 113.024803 68.0 115.039902 69.0 119.034897 115.0 125.024696 58.0 143.035294 161.0 159.145004 65.0 161.045502 999.0 179.056 263.0 207.051102 122.0 221.067398 238.0 249.061707 177.0 383.121796 343.0 390.821991 57.0 411.116302 92.0 555.160217 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340245 PEPMASS=795.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 634.2686 Da; putative annotation: Crocin 3; putative formula: C32H42O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340245 SCANS=18706 55.017601 147.0 57.033298 60.0 59.012501 315.0 68.469597 84.0 69.033302 80.0 71.012497 999.0 73.028099 459.0 79.0177 110.0 81.033302 77.0 83.012497 595.0 85.028297 439.0 89.023003 67.0 95.012604 172.0 97.028297 373.0 99.0075 649.0 101.023102 687.0 109.028198 68.0 113.0233 955.0 114.031197 87.0 115.039001 342.0 124.015701 160.0 125.0233 340.0 127.0392 86.0 139.038696 147.0 142.026306 110.0 143.033905 366.0 157.049698 151.0 161.044601 487.0 175.060501 632.0 235.082306 124.0 249.098297 208.0 291.108887 116.0 305.125305 154.0 439.180389 74.0 481.192291 115.0 495.20929 134.0 513.217712 83.0 559.221313 60.0 573.237488 135.0 615.25177 75.0 629.265686 68.0 657.260376 353.0 671.276489 405.0 675.267883 73.0 689.28833 280.0 699.264282 106.0 717.282715 230.0 731.296326 73.0 749.307312 527.0 795.315674 535.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340246 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 294.2193 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340246 SCANS=18707 58.876301 45.0 59.0131 137.0 60.256599 43.0 63.786999 42.0 71.0131 285.0 72.448997 45.0 73.0289 119.0 74.322502 45.0 74.495903 46.0 82.695099 43.0 85.029198 130.0 85.221397 47.0 86.557198 43.0 86.649399 44.0 89.0242 143.0 97.065903 54.0 100.8395 52.0 101.0242 270.0 112.985703 80.0 113.024399 304.0 121.102303 131.0 131.035004 63.0 134.207794 47.0 134.854599 44.0 137.029694 49.0 137.581802 44.0 141.644104 49.0 142.021606 56.0 154.973694 46.0 158.912903 47.0 161.046494 59.0 171.102707 91.0 174.955795 299.0 179.056396 89.0 180.066406 50.0 181.127502 58.0 198.1091 47.0 211.134293 86.0 235.171097 112.0 240.022705 47.0 255.173599 53.0 256.249695 49.0 275.201385 499.0 276.205811 94.0 293.212097 999.0 294.215912 264.0 317.212189 62.0 425.117889 52.0 427.1362 51.0 450.930115 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340247 PEPMASS=247.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-GLUCONO-1,5-LACTONE"" (delta mass: 69.9823 Da; putative annotation: N/A; putative formula: H-1N4O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_18_Col_Amb_1h_5ul_ddms2:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340247 SCANS=18708 51.1381 16.0 51.4118 15.0 52.6395 14.0 54.0532 14.0 57.033699 15.0 59.012798 256.0 61.9874 102.0 71.012802 193.0 72.992203 72.0 73.028503 37.0 75.007797 177.0 76.911201 15.0 78.958099 150.0 80.962402 56.0 83.013 38.0 85.028603 46.0 87.007797 999.0 89.023399 84.0 96.959099 69.0 99.007797 174.0 101.023499 163.0 102.055099 107.0 105.018402 78.0 111.007896 29.0 113.023499 89.0 114.801804 15.0 115.0028 30.0 116.616501 17.0 117.018402 227.0 119.034103 121.0 123.007797 15.0 128.034393 114.0 129.018494 99.0 141.018707 47.0 146.045197 241.0 147.029205 25.0 152.995193 35.0 154.999496 50.0 159.029205 106.0 171.005798 28.0 173.009796 47.0 176.320602 18.0 177.039993 216.0 188.240295 17.0 193.698303 15.0 194.778397 17.0 213.017197 30.0 215.598801 15.0 220.526993 32.0 247.047607 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340248 PEPMASS=727.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 578.2388 Da; putative annotation: N/A; putative formula: C31H38N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340248 SCANS=18709 59.012699 81.0 68.144798 11.0 71.012703 119.0 73.028198 16.0 84.826202 10.0 85.028397 15.0 89.023201 261.0 96.804398 10.0 97.006302 22.0 101.0233 78.0 113.0233 47.0 119.034203 11.0 125.023499 158.0 131.033905 114.0 139.038895 13.0 149.044693 257.0 167.033997 15.0 167.107101 437.0 179.069504 11.0 183.604599 10.0 191.056107 26.0 191.107101 14.0 204.045502 11.0 237.076996 999.0 251.093399 18.0 275.077301 96.0 279.088989 63.0 293.088806 95.0 309.0979 24.0 459.152405 12.0 513.163025 83.0 681.280029 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340249 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 70.0413 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340249 SCANS=18710 57.0331 83.0 59.012501 704.0 64.859703 57.0 69.032799 81.0 69.651398 241.0 71.012398 216.0 71.048798 175.0 72.991699 91.0 74.467201 50.0 74.797798 59.0 75.007301 124.0 83.049004 53.0 85.028 66.0 85.064598 109.0 87.007301 224.0 87.043701 270.0 95.048698 66.0 96.779297 101.0 97.028397 80.0 97.064499 158.0 101.022697 58.0 111.043098 66.0 113.059502 76.0 115.038597 173.0 119.060097 298.0 127.074898 124.0 129.054092 260.0 132.043594 228.0 135.368896 63.0 139.038803 141.0 139.074997 133.0 141.053894 115.0 147.054596 117.0 157.085693 245.0 159.065002 999.0 175.017395 139.0 175.050797 369.0 183.063507 72.0 201.076706 343.0 219.008606 79.0 219.088104 904.0 219.120895 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340250 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 286.1218 Da; putative annotation: N/A; putative formula: C18H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B1:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340250 SCANS=18711 54.276001 185.0 59.013199 507.0 59.3969 198.0 60.054699 193.0 61.9193 190.0 65.275902 195.0 71.013397 615.0 82.707901 197.0 85.029198 325.0 89.0242 999.0 89.561897 188.0 91.917999 252.0 101.024399 630.0 108.5681 224.0 118.925003 287.0 131.035507 292.0 149.045898 294.0 204.457199 208.0 225.076401 212.0 288.575989 245.0 391.821289 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340251 PEPMASS=357.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1695_Ld1s_liver_P79_20200814201337:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340251 SCANS=18712 55.285599 21.0 58.251801 21.0 70.486298 35.0 70.489601 29.0 78.950104 30.0 78.954803 621.0 78.959198 41.0 84.273499 21.0 96.538498 30.0 96.959198 302.0 96.968697 999.0 138.979507 62.0 160.960907 39.0 177.104202 25.0 199.0009 35.0 259.022491 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340252 PEPMASS=521.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 340.1524 Da; putative annotation: N/A; putative formula: C17H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B3p:scan:3848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340252 SCANS=18713 52.622101 13.0 52.803101 31.0 57.914902 34.0 59.012402 328.0 67.544296 17.0 71.012199 175.0 73.028 147.0 79.624702 15.0 85.027901 63.0 87.007103 18.0 89.022903 183.0 97.027802 17.0 101.022903 256.0 103.038597 221.0 119.033699 117.0 125.023102 176.0 127.038696 22.0 143.033905 29.0 145.0495 61.0 151.882797 15.0 163.060196 509.0 167.106705 982.0 167.120895 19.0 167.186096 17.0 168.110107 31.0 205.071899 67.0 208.4375 16.0 247.082794 63.0 265.093903 19.0 289.094513 25.0 307.103699 491.0 318.599609 19.0 325.116791 22.0 353.109802 88.0 420.670013 21.0 475.219208 864.0 476.223389 39.0 521.223999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340253 PEPMASS=1165.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 986.3307 Da; putative annotation: N/A; putative formula: C55H50N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340253 SCANS=18714 83.012497 76.0 85.028198 253.0 87.0075 195.0 89.023003 999.0 95.012299 115.0 97.028 71.0 99.0075 67.0 101.023003 944.0 101.0298 41.0 113.023003 942.0 119.0336 587.0 125.023003 308.0 131.0336 176.0 141.018402 40.0 143.033707 256.0 149.044006 54.0 159.028793 46.0 161.044296 414.0 167.033997 43.0 173.123703 30.0 179.054993 702.0 193.070999 39.0 221.065994 617.0 245.066498 64.0 249.060699 43.0 263.077911 58.0 300.395996 37.0 323.097107 51.0 337.1138 41.0 355.125702 94.0 383.11911 511.0 408.510803 35.0 410.556488 32.0 444.113708 36.0 499.169006 44.0 517.176697 106.0 545.171326 192.0 578.387329 29.0 679.22937 99.0 707.218811 65.0 716.029907 35.0 841.282715 52.0 919.641418 41.0 920.24823 51.0 1165.387207 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340254 PEPMASS=272.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 183.0556 Da; putative annotation: N/A; putative formula: C7H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_3_T10_NEG:scan:5542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340254 SCANS=18715 50.868999 95.0 56.953602 99.0 56.953999 94.0 58.005299 117.0 58.005699 117.0 59.012501 164.0 59.012901 389.0 59.013302 487.0 59.013802 362.0 59.014198 170.0 63.602001 103.0 63.602501 96.0 71.011803 115.0 71.012398 400.0 71.012901 728.0 71.013496 999.0 71.014099 821.0 71.014603 486.0 71.015198 174.0 72.991997 126.0 72.992599 154.0 72.993202 132.0 73.028702 122.0 73.029297 126.0 83.012703 94.0 83.013496 116.0 83.014198 99.0 85.028503 111.0 85.029198 159.0 85.029999 154.0 85.030701 99.0 89.023201 159.0 89.024002 204.0 89.024803 189.0 89.025597 122.0 94.876099 118.0 94.876999 105.0 95.675201 99.0 95.676102 114.0 101.021797 152.0 101.022797 391.0 101.023804 645.0 101.024696 687.0 101.025703 451.0 101.026604 216.0 113.024101 122.0 113.0252 114.0 156.350006 112.0 156.351898 130.0 156.353699 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340255 PEPMASS=516.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 337.8417 Da; putative annotation: N/A; putative formula: C4H2O8S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340255 SCANS=18716 59.012199 345.0 68.345802 179.0 71.012299 390.0 73.028297 226.0 77.166702 156.0 83.914299 179.0 85.027802 288.0 89.023201 378.0 92.926498 188.0 96.958199 217.0 101.023003 469.0 112.983704 170.0 113.023201 731.0 130.982697 219.0 131.0811 999.0 158.976898 284.0 174.087708 441.0 174.954498 245.0 179.056595 280.0 179.567307 192.0 288.9375 262.0 296.889709 491.0 362.553314 202.0 428.39859 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340256 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_055:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340256 SCANS=18717 57.033199 383.0 59.0126 646.0 69.033203 171.0 71.012703 143.0 72.991501 369.0 73.028503 200.0 83.049202 157.0 85.028801 142.0 87.007797 207.0 95.049301 229.0 107.048401 138.0 109.064499 295.0 111.043297 214.0 117.069801 135.0 121.063599 333.0 123.043297 150.0 123.079597 267.0 125.059303 204.0 133.100494 208.0 135.079803 709.0 137.059402 216.0 151.0737 223.0 151.110901 246.0 153.090103 401.0 161.060196 178.0 161.095093 641.0 179.068405 396.0 179.105499 308.0 223.097595 191.0 235.998993 127.0 241.105606 999.0 280.368591 121.0 285.100311 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340257 PEPMASS=586.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 245.5828 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:4069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340257 SCANS=18718 59.0158 161.0 89.023399 396.0 112.038803 296.0 113.026299 99.0 119.034302 356.0 125.023804 209.0 126.056 105.0 143.034805 419.0 154.050507 999.0 159.024094 294.0 161.037003 355.0 179.056396 999.0 221.063095 208.0 323.102814 629.0 587.181824 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340258 PEPMASS=895.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 734.3238 Da; putative annotation: N/A; putative formula: C40H50N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340258 SCANS=18719 71.012901 764.0 73.028503 392.0 83.013 140.0 85.028702 412.0 87.044197 148.0 97.028603 753.0 101.023598 806.0 104.683098 120.0 113.023697 408.0 115.038696 187.0 115.1698 116.0 125.023804 304.0 126.904404 856.0 143.034302 999.0 159.066193 221.0 179.253998 115.0 191.056503 185.0 202.274994 110.0 219.066498 143.0 219.0867 564.0 247.118698 454.0 259.009308 103.0 303.164093 286.0 365.144287 315.0 393.176392 463.0 548.622314 119.0 699.299316 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340259 PEPMASS=567.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 374.1457 Da; putative annotation: N/A; putative formula: C31H18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340259 SCANS=18720 97.0196 43.0 113.476601 42.0 134.0271 47.0 134.036301 510.0 142.832001 48.0 149.059998 126.0 163.0392 51.0 166.811707 44.0 173.533203 337.0 173.556198 195.0 173.617706 40.0 193.0495 999.0 446.436096 55.0 567.188171 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340260 PEPMASS=267.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 87.9886 Da; putative annotation: N/A; putative formula: C3H5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340260 SCANS=18721 57.0336 30.0 59.012901 36.0 72.992104 18.0 73.028503 23.0 79.956299 18.0 80.964302 32.0 93.0336 184.0 95.049202 20.0 96.959198 35.0 107.049301 59.0 108.020699 43.0 109.028397 28.0 109.064796 28.0 111.044403 19.0 121.028503 24.0 121.065002 29.0 123.044502 30.0 135.044403 999.0 135.080505 54.0 137.023895 20.0 137.060196 31.0 147.008194 57.0 147.044205 26.0 149.023697 37.0 149.060196 22.0 151.039597 41.0 151.075607 27.0 161.060104 17.0 161.096603 41.0 163.039398 19.0 163.075897 25.0 178.980194 24.0 179.034393 215.0 179.069 39.0 179.106796 105.0 191.033295 26.0 191.070801 18.0 195.027695 18.0 205.014404 23.0 205.086105 35.0 205.122604 31.0 223.024597 319.0 223.064102 29.0 223.096497 105.0 223.133606 42.0 235.025208 31.0 267.015015 51.0 267.052795 41.0 267.088593 185.0 267.12439 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340261 PEPMASS=561.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 380.0955 Da; putative annotation: N/A; putative formula: C14H20O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340261 SCANS=18722 50.6255 27.0 52.8484 27.0 53.486698 28.0 59.0135 90.0 69.856003 33.0 71.013603 85.0 72.7826 27.0 73.029297 52.0 89.0243 115.0 97.029297 127.0 101.0242 326.0 103.040199 47.0 119.034897 141.0 129.019897 41.0 132.444504 36.0 143.035294 94.0 145.749496 34.0 149.876907 39.0 161.045105 82.0 163.060898 226.0 164.7547 37.0 205.071594 999.0 205.0905 61.0 222.282806 44.0 247.082794 262.0 325.114014 78.0 367.123993 175.0 409.135193 181.0 437.128906 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340262 PEPMASS=254.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 103.0349 Da; putative annotation: N/A; putative formula: CH5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-3-E188_IR002__045:scan:3248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340262 SCANS=18723 51.490501 100.0 54.667 106.0 57.736198 116.0 59.012199 999.0 60.015499 298.0 71.012199 694.0 72.015503 277.0 85.027702 202.0 89.022797 535.0 90.026199 135.0 101.022697 245.0 102.026199 246.0 105.722198 121.0 113.0224 185.0 119.057198 117.0 129.033997 114.0 153.296005 125.0 162.047897 201.0 165.008408 123.0 254.096207 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340263 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 177.0428 Da; putative annotation: N/A; putative formula: C9H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340263 SCANS=18724 71.0131 822.0 71.017799 19.0 73.0289 18.0 83.012497 19.0 85.028603 97.0 87.007896 61.0 89.023598 999.0 89.029999 20.0 95.0131 87.0 95.213303 16.0 101.023598 475.0 113.015701 26.0 113.023598 404.0 119.025497 27.0 119.034203 382.0 125.0233 18.0 131.034103 82.0 138.246704 15.0 143.034103 163.0 149.044495 47.0 161.044693 136.0 173.545807 153.0 177.055496 17.0 179.055496 536.0 180.058502 21.0 306.190399 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340264 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 294.1316 Da; putative annotation: N/A; putative formula: C12H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340264 SCANS=18725 71.013 224.0 73.028702 95.0 85.028999 106.0 87.541298 46.0 89.023903 70.0 99.008003 60.0 101.023499 474.0 113.023499 156.0 119.034897 64.0 125.023499 336.0 161.044098 208.0 161.231796 57.0 167.034302 97.0 173.534393 474.0 173.553604 262.0 177.018204 109.0 190.031998 51.0 205.050507 43.0 247.117401 229.0 258.121796 48.0 409.170288 999.0 410.173096 79.0 423.840515 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340265 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 286.1415 Da; putative annotation: N/A; putative formula: C14H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340265 SCANS=18726 55.0182 35.0 57.033901 31.0 58.005402 103.0 59.013302 400.0 61.987801 26.0 71.013397 587.0 72.992798 123.0 73.029198 40.0 76.387398 12.0 78.970802 12.0 83.013603 87.0 85.029297 182.0 87.0084 51.0 89.0243 494.0 95.013802 57.0 99.008698 23.0 101.024498 327.0 111.008499 16.0 113.024498 187.0 119.035103 298.0 120.045799 19.0 122.061501 17.0 124.077003 20.0 125.024399 18.0 131.035202 20.0 135.081802 13.0 143.035202 29.0 146.024597 51.0 148.040695 26.0 149.045898 31.0 161.045807 60.0 170.289001 15.0 176.0354 63.0 176.071701 15.0 177.092499 24.0 179.056503 48.0 225.068207 15.0 228.104706 18.0 240.067001 13.0 254.081696 14.0 256.099213 24.0 269.056213 36.0 271.109589 37.0 284.079712 42.0 299.103699 399.0 343.093903 156.0 357.155304 109.0 375.125305 37.0 375.166199 999.0 375.265106 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340266 PEPMASS=769.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 444.3126 Da; putative annotation: N/A; putative formula: C22H44N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200517_neg_2:scan:3052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340266 SCANS=18727 80.963699 37.0 183.010803 20.0 325.184204 999.0 326.187408 11.0 421.226288 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340267 PEPMASS=383.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 71.121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_1-neg:scan:8414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340267 SCANS=18728 295.284302 11.0 311.11261 221.0 312.111603 999.0 313.105011 557.0 314.133911 27.0 338.064911 12.0 339.062988 35.0 382.216187 53.0 383.220703 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340268 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E1:scan:50 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340268 SCANS=18729 50.124401 70.0 57.033901 216.0 59.013199 189.0 59.049702 108.0 62.595299 74.0 69.034302 189.0 71.013397 116.0 72.992599 551.0 73.029099 133.0 75.0084 303.0 78.852203 82.0 80.964798 85.0 85.029099 292.0 87.044899 317.0 95.013603 120.0 100.645599 78.0 100.831001 70.0 101.0243 110.0 103.003601 98.0 105.019302 257.0 113.024597 280.0 120.322502 78.0 131.035095 999.0 135.030197 187.0 139.003906 155.0 157.013504 129.0 172.395599 86.0 175.024994 236.0 195.469299 83.0 207.052002 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340269 PEPMASS=194.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 44.9663 Da; putative annotation: N/A; putative formula: C25H37N9O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_1:scan:5069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340269 SCANS=18730 57.0336 47.0 59.012798 619.0 59.015999 34.0 60.0163 30.0 71.012703 410.0 72.015999 29.0 72.991997 999.0 72.996696 36.0 73.028397 301.0 73.995399 62.0 74.0317 31.0 75.007698 266.0 83.012703 73.0 85.028397 580.0 86.031898 55.0 87.0075 72.0 88.033096 32.0 88.039299 650.0 89.023399 290.0 95.012901 65.0 99.007698 97.0 101.0233 464.0 101.030296 29.0 102.026604 34.0 103.002502 325.0 105.018303 42.0 113.0233 831.0 114.026604 124.0 129.018204 240.0 130.050003 411.0 130.060501 28.0 130.991196 161.0 131.033997 285.0 131.053207 25.0 132.037201 31.0 133.013702 26.0 157.012802 78.0 159.029404 32.0 161.044907 23.0 163.023605 28.0 175.023697 28.0 175.060303 247.0 176.063507 44.0 177.039093 37.0 192.989594 23.0 193.034698 146.0 193.070602 328.0 193.088501 27.0 194.011002 23.0 194.074493 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340270 PEPMASS=428.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 249.2729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DXC-4:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340270 SCANS=18731 65.734299 18.0 65.841301 19.0 69.188301 18.0 71.013901 65.0 73.926201 19.0 74.4338 19.0 82.756104 18.0 87.008904 27.0 89.024597 272.0 92.928299 52.0 94.925102 97.0 96.970001 21.0 101.024498 117.0 102.957001 60.0 113.024597 51.0 117.650803 19.0 119.035202 268.0 119.037399 20.0 122.985397 23.0 137.616699 19.0 141.3452 18.0 143.035202 61.0 146.983307 22.0 154.523102 20.0 161.0457 79.0 168.7565 25.0 179.056396 999.0 179.061096 25.0 181.035507 19.0 210.480804 157.0 221.066895 66.0 225.987305 18.0 263.077209 105.0 281.088715 21.0 295.953705 22.0 303.434906 20.0 304.033997 93.0 309.967804 27.0 314.981506 19.0 315.353699 20.0 321.029602 23.0 322.064911 20.0 330.053802 64.0 344.031708 30.0 369.923889 25.0 395.722412 22.0 400.220612 20.0 413.913605 21.0 428.026489 49.0 428.219086 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340271 PEPMASS=957.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 796.4609 Da; putative annotation: N/A; putative formula: C40H56N14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool1_20230523050905:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340271 SCANS=18732 70.7621 112.0 71.012802 218.0 73.028503 192.0 85.028397 271.0 89.023102 178.0 99.008003 195.0 101.023201 195.0 103.0392 145.0 113.0233 294.0 117.617996 115.0 143.034302 216.0 151.965302 129.0 205.072403 219.0 303.145294 173.0 914.270386 125.0 957.50647 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340272 PEPMASS=1111.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 932.5681 Da; putative annotation: N/A; putative formula: C52H84O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:6221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340272 SCANS=18733 53.591702 105.0 57.943699 101.0 59.014099 156.0 71.014297 226.0 82.2005 123.0 87.009399 150.0 89.025101 375.0 101.024902 428.0 108.398499 106.0 110.501198 104.0 113.025002 243.0 119.036598 118.0 125.0252 160.0 130.566803 117.0 147.073395 105.0 161.045898 253.0 166.369995 100.0 179.057404 169.0 188.948105 112.0 221.066895 108.0 241.965302 97.0 255.234207 294.0 277.218597 397.0 281.231293 121.0 315.586395 101.0 357.21051 148.0 397.135712 156.0 430.222595 108.0 541.18103 439.0 559.187988 999.0 577.199707 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340273 PEPMASS=1259.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 1080.6295 Da; putative annotation: N/A; putative formula: C56H88N8O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:5116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340273 SCANS=18734 59.014099 272.0 71.014297 614.0 87.009102 299.0 89.025101 628.0 90.379097 183.0 101.025299 518.0 113.025497 526.0 119.035599 260.0 125.0252 568.0 161.046402 324.0 173.896194 159.0 179.057495 351.0 217.798706 179.0 221.0681 239.0 225.280106 174.0 277.218689 853.0 286.8797 240.0 383.122589 407.0 397.138306 577.0 559.192871 497.0 703.232727 736.0 721.245605 999.0 739.252991 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340274 PEPMASS=290.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 164.0441 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C4:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340274 SCANS=18735 61.894501 98.0 63.350601 135.0 72.688797 114.0 83.835602 105.0 97.029404 118.0 109.029602 547.0 110.032898 368.0 123.045097 213.0 124.049103 227.0 125.024696 469.0 126.027802 346.0 136.942902 140.0 137.024399 215.0 138.027893 198.0 150.031998 135.0 151.039597 199.0 152.044205 255.0 189.051193 197.0 204.075104 519.0 205.051804 205.0 206.052994 299.0 212.030594 141.0 238.9991 130.0 246.085098 780.0 248.064301 128.0 251.2397 133.0 290.075592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340275 PEPMASS=844.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 665.5955 Da; putative annotation: N/A; putative formula: C41H79NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H9_neg1_BR2:scan:8312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340275 SCANS=18736 59.012299 104.0 63.757198 77.0 70.674797 117.0 70.678802 480.0 71.0121 148.0 84.174004 70.0 87.007004 81.0 89.022903 397.0 98.037201 55.0 101.022697 152.0 113.022697 119.0 117.428802 68.0 118.3601 81.0 119.033401 231.0 131.033707 76.0 131.413193 77.0 157.110596 82.0 161.044495 116.0 179.055405 288.0 238.836594 88.0 241.320496 71.0 243.6996 68.0 398.103394 66.0 434.814911 68.0 537.326111 67.0 596.451721 73.0 636.59198 210.0 707.378418 76.0 798.646729 999.0 813.403809 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340276 PEPMASS=299.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 106.0422 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340276 SCANS=18737 57.0336 181.0 59.012901 516.0 71.013 204.0 72.992104 174.0 73.028801 239.0 79.8619 102.0 80.683296 121.0 83.013 119.0 85.028702 339.0 87.007599 198.0 89.023201 116.0 93.033699 177.0 95.049004 134.0 97.028801 257.0 99.044296 391.0 101.023804 128.0 107.049004 124.0 109.028702 125.0 109.065102 128.0 111.044098 131.0 113.023598 159.0 115.039902 120.0 123.044296 287.0 125.059799 189.0 135.0448 217.0 136.015594 115.0 137.023697 999.0 137.060593 418.0 139.039795 149.0 139.075699 124.0 145.063095 120.0 148.827896 111.0 151.075806 201.0 153.056793 135.0 153.091202 166.0 163.076004 133.0 165.090607 130.0 165.644608 113.0 167.070801 153.0 177.055893 107.0 179.034195 779.0 216.137207 139.0 220.868607 323.0 237.112396 167.0 239.057999 205.0 281.106293 141.0 299.026093 263.0 299.073303 113.0 299.113586 364.0 299.149414 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340277 PEPMASS=623.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 357.0648 Da; putative annotation: N/A; putative formula: C22H15NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_D1-D12_NEG:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340277 SCANS=18738 150.041504 217.0 173.524307 22.0 176.0578 11.0 266.066315 27.0 266.073608 42.0 266.088715 999.0 267.09259 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340278 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 78.0466 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2039_neg:scan:3758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340278 SCANS=18739 57.034 70.0 59.013302 131.0 71.013496 48.0 71.049698 35.0 72.992699 66.0 73.029099 45.0 79.957001 33.0 83.049896 36.0 85.029198 82.0 87.008598 97.0 95.050003 53.0 97.029404 44.0 99.044899 46.0 109.065697 61.0 111.044998 56.0 113.060402 42.0 115.039703 32.0 121.065804 43.0 123.081398 72.0 125.0606 64.0 134.035599 67.0 135.081207 45.0 137.060501 74.0 137.097198 105.0 139.076202 55.0 149.060501 37.0 151.075897 62.0 153.0923 46.0 163.076202 143.0 163.112595 158.0 165.041794 49.0 165.091797 54.0 167.071198 40.0 179.057404 182.0 179.107498 46.0 181.087006 137.0 181.123001 83.0 189.092102 53.0 191.057297 999.0 207.066101 53.0 207.102905 196.0 225.076797 178.0 225.113098 251.0 251.0923 97.0 269.012604 48.0 269.048615 827.0 269.066589 180.0 269.102814 703.0 269.118896 38.0 269.138306 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340279 PEPMASS=413.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 250.1363 Da; putative annotation: N/A; putative formula: C10H24N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:40-1:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340279 SCANS=18740 55.019001 15.0 57.034599 78.0 58.0061 36.0 59.013901 948.0 67.018997 22.0 69.034698 121.0 71.013901 226.0 72.993301 42.0 73.029602 42.0 77.024498 21.0 79.019096 22.0 81.034698 73.0 83.014 51.0 84.021797 55.0 85.029602 999.0 87.045197 13.0 89.024498 29.0 97.029602 294.0 99.008904 14.0 99.045197 83.0 101.024597 58.0 103.003601 21.0 107.050499 11.0 109.029602 56.0 113.024597 24.0 115.040199 107.0 119.035103 10.0 127.040199 125.0 133.065994 963.0 145.050797 300.0 147.081497 21.0 173.096802 14.0 175.076508 66.0 187.007294 36.0 189.0923 53.0 201.092194 31.0 219.103302 24.0 279.124115 281.0 323.115509 22.0 413.197601 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340280 PEPMASS=220.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 27.0485 Da; putative annotation: N/A; putative formula: C2H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:3019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340280 SCANS=18741 41.997501 250.0 44.996498 250.0 47.969299 214.0 54.852798 214.0 55.017399 250.0 58.026299 214.0 59.013199 999.0 59.307201 214.0 61.821499 214.0 61.986301 500.0 62.527401 214.0 63.9422 500.0 71.008301 500.0 72.4748 214.0 73.133102 214.0 88.039398 214.0 100.037102 749.0 116.920303 214.0 137.029099 214.0 141.951996 214.0 158.099503 214.0 159.979904 250.0 175.021805 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340281 PEPMASS=453.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 260.1779 Da; putative annotation: N/A; putative formula: C17H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ127_neg_1:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340281 SCANS=18742 57.033699 289.0 59.012798 788.0 69.033401 162.0 71.012802 311.0 71.0494 224.0 72.992104 467.0 73.028397 496.0 78.917801 298.0 79.9561 199.0 80.964302 340.0 83.049202 161.0 85.028297 263.0 85.064697 165.0 87.007698 385.0 87.0439 205.0 96.959099 521.0 97.028503 231.0 97.064697 297.0 98.955101 223.0 99.007202 178.0 99.044098 219.0 101.022903 211.0 109.064697 199.0 111.043999 303.0 115.039001 222.0 116.927101 218.0 121.064903 216.0 123.044197 228.0 123.080498 190.0 127.0392 170.0 135.080902 218.0 137.095703 177.0 139.075394 177.0 139.112793 175.0 153.090698 174.0 225.227798 219.0 259.170013 214.0 285.222198 174.0 303.159393 171.0 303.233002 184.0 321.207794 191.0 329.621399 155.0 347.185486 218.0 347.226288 220.0 365.194794 262.0 365.238007 294.0 391.16861 203.0 409.179688 400.0 409.2276 493.0 453.169312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340282 PEPMASS=370.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 195.0618 Da; putative annotation: N/A; putative formula: C4H5N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:3353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340282 SCANS=18743 57.033199 173.0 59.012402 999.0 60.0159 141.0 71.012398 629.0 72.015503 107.0 75.007004 145.0 80.660004 132.0 85.028099 880.0 86.031403 267.0 87.007401 178.0 88.752197 108.0 89.023003 236.0 95.012497 240.0 95.049004 152.0 99.007103 309.0 113.023399 550.0 117.017899 142.0 125.350899 108.0 129.018204 136.0 137.059906 130.0 193.049698 141.0 194.053604 261.0 370.085297 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340283 PEPMASS=544.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 395.1953 Da; putative annotation: N/A; putative formula: C21H33NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G5:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340283 SCANS=18744 59.013302 688.0 71.013397 635.0 72.1651 123.0 73.483803 128.0 85.029198 214.0 89.0242 999.0 90.819298 139.0 101.024597 531.0 113.024902 196.0 131.034805 342.0 149.0457 688.0 151.040405 456.0 165.057098 194.0 191.057404 188.0 230.0233 147.0 337.533295 165.0 362.169403 818.0 511.702789 185.0 524.22113 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340284 PEPMASS=399.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 220.1846 Da; putative annotation: N/A; putative formula: C15H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340284 SCANS=18745 59.014099 618.0 71.014297 718.0 73.0299 266.0 76.275398 115.0 85.030197 364.0 89.025101 259.0 101.0252 715.0 102.2976 118.0 113.0252 431.0 148.532104 140.0 161.046997 292.0 195.104202 999.0 199.129105 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340285 PEPMASS=344.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 77.0342 Da; putative annotation: N/A; putative formula: C4H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340285 SCANS=18746 58.005299 27.0 59.013199 119.0 60.016602 11.0 67.6548 11.0 71.013397 167.0 72.016602 36.0 72.9925 29.0 85.029099 37.0 89.024101 94.0 90.027496 12.0 93.034401 613.0 94.037697 396.0 95.013702 23.0 101.0243 61.0 102.027397 15.0 107.050003 15.0 108.021698 22.0 108.053703 14.0 109.025101 19.0 113.024002 36.0 114.028 18.0 117.647598 10.0 119.034798 42.0 120.038399 16.0 121.029701 22.0 122.032997 27.0 123.045303 20.0 134.037598 15.0 135.045593 151.0 136.048401 187.0 162.028305 18.0 163.039993 679.0 164.043503 999.0 344.106598 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340286 PEPMASS=621.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 460.2163 Da; putative annotation: N/A; putative formula: C21H37N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340286 SCANS=18747 59.012299 224.0 61.811001 119.0 67.865799 101.0 71.012497 609.0 73.027802 473.0 73.977402 113.0 83.012199 534.0 87.007103 163.0 87.2603 107.0 89.022797 269.0 90.838203 96.0 95.526299 122.0 97.011002 100.0 97.028297 122.0 101.022697 761.0 110.2481 105.0 113.023003 999.0 117.054298 599.0 125.022903 202.0 143.034103 212.0 145.0495 291.0 159.065094 717.0 159.960602 120.0 161.044205 741.0 181.033798 115.0 188.092697 170.0 219.087799 204.0 246.030197 129.0 265.218597 126.0 272.591309 116.0 277.130096 234.0 279.1091 441.0 337.151611 738.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340287 PEPMASS=367.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 174.0152 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_08:scan:5227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340287 SCANS=18748 55.691299 23.0 57.033001 145.0 59.012299 219.0 71.012299 136.0 72.9916 197.0 85.027901 999.0 89.023003 85.0 97.681801 20.0 101.023102 79.0 103.001999 33.0 110.766197 22.0 111.007797 33.0 113.022598 220.0 129.017807 805.0 131.0336 50.0 133.013504 34.0 173.007996 44.0 191.018204 45.0 191.053802 35.0 193.033997 685.0 204.079895 31.0 367.049713 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340288 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 86.0367 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:3902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340288 SCANS=18749 51.7439 89.0 52.347 79.0 52.638901 97.0 54.202099 83.0 54.523701 83.0 58.251701 107.0 58.350601 99.0 59.012901 267.0 64.346497 89.0 64.458 105.0 69.382004 100.0 71.0131 133.0 72.777901 96.0 85.028999 347.0 86.716499 93.0 89.023903 434.0 93.1035 97.0 101.0242 225.0 103.039902 682.0 109.847298 91.0 119.035202 178.0 119.756203 102.0 122.208504 116.0 134.787704 109.0 135.031006 232.0 140.565506 110.0 145.050598 109.0 179.035507 137.0 180.801605 109.0 221.574707 103.0 231.794601 135.0 242.578506 106.0 265.092712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340289 PEPMASS=351.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 158.0218 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340289 SCANS=18750 55.252201 22.0 57.405102 23.0 59.012901 78.0 61.235298 22.0 62.34 21.0 63.539299 20.0 63.5411 26.0 66.451103 28.0 71.012901 52.0 72.992104 99.0 73.028397 294.0 77.741203 23.0 78.880997 25.0 80.353996 23.0 85.028503 315.0 85.306 21.0 87.007797 999.0 89.023499 30.0 91.785599 30.0 91.954002 23.0 95.012901 31.0 101.023598 42.0 103.039101 169.0 107.218002 25.0 112.454597 23.0 113.023399 266.0 115.0028 200.0 127.038803 36.0 128.496704 23.0 129.018402 74.0 131.034103 188.0 133.013306 206.0 141.9879 25.0 144.440506 27.0 151.918793 27.0 157.013397 275.0 167.069794 23.0 175.024094 765.0 181.504196 26.0 193.034393 89.0 195.434601 30.0 229.035507 51.0 252.960007 61.0 273.025787 113.0 291.036591 129.0 297.827789 23.0 343.718597 26.0 351.035706 39.0 351.056488 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340290 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 282.1104 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340290 SCANS=18751 53.6609 14.0 57.033901 996.0 58.005402 66.0 59.013199 625.0 62.474098 15.0 71.013397 671.0 72.992897 85.0 73.028999 120.0 79.054901 33.0 81.034103 39.0 83.013603 105.0 85.029404 86.0 87.0084 44.0 89.0242 462.0 93.0345 23.0 95.013802 22.0 97.066101 41.0 99.045197 649.0 101.024498 605.0 109.790001 17.0 113.024399 240.0 113.060799 63.0 119.035103 163.0 119.049896 154.0 123.045303 217.0 125.0243 254.0 131.035095 47.0 135.044998 22.0 141.056 42.0 143.034607 69.0 145.029495 27.0 149.0457 47.0 153.055206 28.0 153.201202 18.0 161.0457 867.0 161.059601 34.0 165.056 47.0 177.056305 21.0 179.056305 512.0 179.497101 17.0 203.056396 37.0 221.066498 60.0 233.066101 97.0 234.956497 16.0 263.077209 532.0 323.098511 999.0 341.108612 36.0 409.620789 16.0 437.55719 18.0 443.150513 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340291 PEPMASS=327.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0688 Da; putative annotation: D-Galactitol - 30.0 eV; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340291 SCANS=18752 71.014297 254.0 73.031097 86.0 85.026199 185.0 96.011803 148.0 101.028397 353.0 129.098602 228.0 131.046005 115.0 141.065704 179.0 145.0495 60.0 149.046005 184.0 163.055298 192.0 163.063095 769.0 169.101303 65.0 191.034393 208.0 196.063507 281.0 212.111496 146.0 253.083801 120.0 327.064301 182.0 327.129486 999.0 327.177307 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340292 PEPMASS=292.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 98.073 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340292 SCANS=18753 57.006302 26.0 59.012901 732.0 59.015701 50.0 63.290199 27.0 71.013 418.0 73.028702 84.0 75.799103 22.0 80.020302 28.0 85.0289 298.0 89.023903 269.0 97.029297 43.0 97.210602 28.0 98.060699 44.0 101.018204 30.0 101.023804 164.0 109.029503 80.0 115.076103 791.0 128.107895 999.0 140.071701 117.0 140.656799 27.0 163.948593 29.0 170.118607 59.0 186.1492 38.0 194.103195 502.0 200.128693 68.0 212.127701 29.0 214.145203 208.0 238.0298 28.0 274.16629 97.0 292.176697 694.0 292.207397 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340293 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 160.0365 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:4078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340293 SCANS=18754 44.999001 250.0 57.032799 214.0 59.011002 999.0 61.981899 250.0 71.0121 749.0 73.021698 214.0 75.007004 214.0 85.022797 749.0 87.006599 214.0 89.019897 749.0 96.021004 214.0 96.586502 214.0 96.958397 214.0 99.0411 214.0 101.024399 500.0 112.6754 214.0 113.021797 999.0 119.034302 250.0 121.066902 214.0 124.063499 214.0 140.103104 214.0 143.029297 214.0 159.048706 250.0 160.0784 214.0 174.020203 214.0 174.979996 250.0 179.052505 214.0 188.961197 214.0 191.016495 214.0 196.961105 214.0 207.110199 214.0 208.096405 214.0 213.027405 214.0 223.106796 214.0 237.137802 214.0 238.931 214.0 240.9664 214.0 251.115295 214.0 252.049301 214.0 253.210907 250.0 255.236603 500.0 258.037415 214.0 258.984192 214.0 276.979706 214.0 277.241699 214.0 279.217896 214.0 281.036194 214.0 293.002411 214.0 295.043488 214.0 339.207611 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340294 PEPMASS=340.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 161.8155 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340294 SCANS=18755 54.926399 73.0 54.9655 82.0 59.012699 951.0 63.415901 75.0 71.012703 430.0 71.013901 70.0 73.710602 80.0 75.889198 76.0 78.816803 87.0 85.028297 132.0 87.0075 157.0 88.039101 161.0 88.089897 91.0 88.986801 999.0 89.023102 581.0 91.086403 76.0 94.817001 80.0 95.665901 72.0 97.919601 78.0 99.543999 82.0 101.023003 385.0 102.846802 87.0 105.1856 79.0 109.742798 71.0 111.082901 79.0 113.023102 223.0 118.472702 79.0 118.965202 83.0 119.033699 154.0 132.028793 240.0 161.044495 259.0 165.979797 101.0 167.042603 141.0 172.939301 146.0 175.758194 89.0 179.054993 350.0 180.252304 80.0 189.317307 84.0 210.904205 107.0 218.311707 103.0 218.319199 167.0 240.109497 84.0 241.395004 80.0 257.619812 90.0 294.771515 92.0 333.702515 79.0 341.107788 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340295 PEPMASS=681.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 470.2417 Da; putative annotation: N/A; putative formula: C26H34N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_55:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340295 SCANS=18756 211.072998 999.0 357.161285 639.0 489.2276 609.0 635.312927 633.0 637.324829 870.0 638.388123 299.0 645.23468 311.0 681.308411 520.0 681.325012 299.0 681.407898 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340296 PEPMASS=885.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.3793 Da; putative annotation: N/A; putative formula: C35H54N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340296 SCANS=18757 66.8508 52.0 71.012497 315.0 77.164101 54.0 83.012901 61.0 87.007401 75.0 89.023201 488.0 93.653 58.0 93.659302 57.0 101.023201 506.0 113.023399 278.0 119.033699 163.0 121.197601 63.0 125.022903 146.0 137.712204 59.0 143.034103 153.0 161.0439 120.0 179.055496 316.0 218.320801 69.0 221.066101 93.0 230.716599 58.0 235.081802 132.0 253.091705 71.0 279.233398 466.0 330.347412 62.0 366.724091 62.0 379.125488 110.0 397.135315 198.0 402.445709 55.0 415.151093 88.0 559.188782 921.0 577.199402 198.0 828.936218 62.0 839.428711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340297 PEPMASS=231.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 43.005 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_147:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340297 SCANS=18758 137.891098 15.0 137.904495 16.0 159.056396 18.0 160.059692 41.0 187.045593 143.0 187.067001 20.0 188.048996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340298 PEPMASS=307.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 145.0538 Da; putative annotation: N/A; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340298 SCANS=18759 57.0336 107.0 59.012798 122.0 73.028503 122.0 79.956398 85.0 80.964104 152.0 85.028397 63.0 87.007599 58.0 95.049301 63.0 111.044197 75.0 112.039597 261.0 116.049599 58.0 118.065201 300.0 124.039299 67.0 125.059502 64.0 127.0504 221.0 128.034393 111.0 138.055298 85.0 162.055405 999.0 163.058701 72.0 163.075806 59.0 164.071106 72.0 175.0755 77.0 175.112198 143.0 177.091507 69.0 177.128006 151.0 189.055298 72.0 191.106796 85.0 201.091293 62.0 203.1073 83.0 203.143402 66.0 205.086899 74.0 213.103302 83.0 214.086395 67.0 219.065994 132.0 219.102493 137.0 219.138504 132.0 220.133804 58.0 221.081696 71.0 221.117996 129.0 257.092804 177.0 263.092407 120.0 263.128113 203.0 264.123901 103.0 265.108704 221.0 265.144989 90.0 275.104004 137.0 306.100006 156.0 307.083588 378.0 307.116608 789.0 307.155304 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340299 PEPMASS=448.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 152.9622 Da; putative annotation: N/A; putative formula: C5NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340299 SCANS=18760 58.559898 27.0 59.013 155.0 59.5509 27.0 71.0131 146.0 83.049599 903.0 84.053001 382.0 84.282097 28.0 85.053902 54.0 85.056297 33.0 86.756699 28.0 89.023903 262.0 90.027397 65.0 91.028297 43.0 93.034103 37.0 101.0243 44.0 104.2658 27.0 113.0242 32.0 121.029602 34.0 125.015701 28.0 137.375305 27.0 138.595795 33.0 151.003403 90.0 165.055405 58.0 169.014496 45.0 178.998398 72.0 188.365997 36.0 189.091904 999.0 190.095306 894.0 191.098007 460.0 192.101105 42.0 195.066299 37.0 207.066498 54.0 211.133408 33.0 255.029999 43.0 271.024414 74.0 295.133392 238.0 296.136688 217.0 297.139496 469.0 298.143585 53.0 300.027191 528.0 300.999207 53.0 301.034485 421.0 302.038605 124.0 313.933289 31.0 315.159393 64.0 323.774414 33.0 342.356689 29.0 346.602905 34.0 414.106506 31.0 448.095795 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340300 PEPMASS=364.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 185.0699 Da; putative annotation: N/A; putative formula: C9H15NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340300 SCANS=18761 50.733299 118.0 52.603802 133.0 59.012699 298.0 61.987301 194.0 69.218399 169.0 71.012802 376.0 87.007698 201.0 89.0233 999.0 93.388603 150.0 99.812798 131.0 100.558601 144.0 101.023003 235.0 114.055298 151.0 128.034302 483.0 142.050293 298.0 154.049606 323.0 160.0616 177.0 196.061798 214.0 202.071503 278.0 202.155701 153.0 221.184998 241.0 245.662399 151.0 246.940598 161.0 260.008209 307.0 346.016815 158.0 364.129089 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340301 PEPMASS=275.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 126.0085 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run989:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340301 SCANS=18762 59.013699 647.0 62.5369 11.0 69.677498 10.0 71.013802 342.0 72.992996 14.0 73.029602 12.0 75.486603 12.0 79.957298 29.0 83.013901 13.0 85.029404 72.0 87.008698 40.0 89.024399 476.0 94.980797 181.0 97.029503 14.0 98.553299 12.0 99.184097 11.0 101.024399 281.0 104.052498 10.0 105.214104 12.0 108.021698 57.0 113.024597 124.0 119.035103 190.0 123.045303 42.0 131.035004 211.0 131.046295 15.0 134.840195 11.0 143.035202 27.0 149.045593 999.0 149.055695 18.0 151.153 12.0 173.497192 35.0 179.056198 80.0 185.572601 12.0 191.056 24.0 195.029999 30.0 198.212708 12.0 202.078796 540.0 202.095901 114.0 202.100494 79.0 202.107605 41.0 207.052002 12.0 209.066895 34.0 209.807693 12.0 221.066696 31.0 237.061295 20.0 239.077393 295.0 275.03891 18.0 275.054108 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340302 PEPMASS=494.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trp-Glu (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340302 SCANS=18763 50.873001 47.0 50.9702 43.0 52.914001 41.0 67.890701 49.0 71.012299 75.0 74.0233 53.0 75.038803 56.0 75.162102 48.0 84.044197 87.0 91.797798 64.0 102.054703 266.0 109.028503 65.0 114.6894 49.0 116.049202 118.0 128.025299 89.0 128.033997 999.0 130.0858 48.0 144.905197 46.0 146.044693 208.0 147.070297 54.0 159.076508 136.0 182.995407 48.0 185.056107 197.0 203.081802 893.0 237.904007 53.0 288.135803 259.0 288.220886 51.0 300.019989 54.0 300.275085 73.0 314.115387 118.0 332.125305 408.0 404.146393 185.0 408.480804 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340303 PEPMASS=604.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-diphosphate (delta mass: 162.0465 Da; putative annotation: N/A; putative formula: C5H10N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person23_blood_elder_NEG:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340303 SCANS=18764 197.166107 33.0 197.168198 48.0 197.170303 48.0 197.172394 33.0 210.996597 32.0 210.998901 49.0 211.001205 51.0 211.003494 36.0 272.951599 28.0 272.954987 35.0 272.958405 30.0 320.965912 27.0 320.970306 58.0 320.974609 82.0 320.979004 81.0 320.983307 56.0 320.987701 24.0 344.024689 134.0 344.02951 380.0 344.034302 641.0 344.039093 742.0 344.043915 603.0 344.048798 332.0 344.053589 105.0 362.033295 53.0 362.038513 166.0 362.043701 299.0 362.048889 365.0 362.054108 312.0 362.059296 182.0 362.064514 61.0 423.986115 123.0 423.992706 336.0 423.999298 555.0 424.00589 629.0 424.012512 502.0 424.019104 268.0 424.025696 78.0 441.989014 35.0 441.996002 224.0 442.002991 572.0 442.010101 908.0 442.01709 999.0 442.024109 775.0 442.031097 403.0 442.038208 116.0 506.076691 25.0 506.085388 37.0 506.093994 38.0 506.1026 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340304 PEPMASS=249.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 44.0988 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6605:scan:5864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340304 SCANS=18765 57.034 25.0 73.029297 12.0 79.9571 47.0 85.029297 15.0 112.985603 125.0 119.050003 11.0 137.060806 26.0 137.097 13.0 146.037003 12.0 151.113098 11.0 161.060699 49.0 161.096802 13.0 163.1129 19.0 184.503296 50.0 184.998993 53.0 185.097107 20.0 189.128098 13.0 190.0271 256.0 203.144104 16.0 205.050598 999.0 205.087097 23.0 205.102905 10.0 205.123398 26.0 205.1492 10.0 205.159805 138.0 231.139099 31.0 248.581604 43.0 249.040604 188.0 249.059097 394.0 249.078705 72.0 249.113602 54.0 249.149597 508.0 249.580307 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340305 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340305 SCANS=18766 57.032902 50.0 57.509399 40.0 58.028301 78.0 59.0126 232.0 62.986801 44.0 71.012398 279.0 73.1894 44.0 74.430702 42.0 83.012604 49.0 84.039597 53.0 85.028099 224.0 89.023102 430.0 95.012497 87.0 96.420898 39.0 100.039001 170.0 101.022598 76.0 107.012398 47.0 108.020302 115.0 109.027496 68.0 113.023003 399.0 123.043503 258.0 124.915604 39.0 125.022598 78.0 125.053101 44.0 134.5009 48.0 135.042007 41.0 149.022995 57.0 150.031006 192.0 151.038696 524.0 161.044098 159.0 176.433304 42.0 221.065506 45.0 274.091705 71.0 283.622314 40.0 459.149597 390.0 477.173401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340306 PEPMASS=532.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 353.1686 Da; putative annotation: N/A; putative formula: C14H27NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098387_n:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340306 SCANS=18767 51.247398 67.0 56.390499 60.0 59.012199 195.0 59.3909 61.0 60.342098 65.0 67.18 74.0 71.012299 210.0 73.027802 270.0 83.0121 97.0 89.022797 303.0 96.958504 325.0 97.028 131.0 101.023003 702.0 113.023598 176.0 119.033699 163.0 143.033798 158.0 161.044495 999.0 163.505096 83.0 179.055099 648.0 194.789597 77.0 221.065506 308.0 279.892487 87.0 341.110809 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340307 PEPMASS=807.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 632.3966 Da; putative annotation: N/A; putative formula: C36H53N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340307 SCANS=18768 56.4487 88.0 56.566898 91.0 59.013802 240.0 60.696999 96.0 67.680901 95.0 71.014 151.0 72.686501 99.0 72.993202 300.0 73.107697 113.0 75.008797 422.0 84.087097 111.0 85.029701 489.0 87.008797 109.0 99.008904 185.0 101.024498 106.0 103.003799 197.0 105.555496 117.0 106.312202 107.0 113.024597 999.0 116.928703 153.0 136.629807 113.0 144.539398 123.0 175.025497 242.0 193.035995 497.0 217.764099 112.0 276.290894 125.0 289.055786 130.0 351.057495 769.0 582.682007 114.0 807.422119 955.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340308 PEPMASS=541.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 282.0105 Da; putative annotation: N/A; putative formula: C22H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340308 SCANS=18769 96.9683 130.0 138.977203 18.0 168.990097 47.0 198.919998 36.0 199.003494 69.0 216.929703 87.0 240.936096 16.0 259.022186 999.0 300.948608 36.0 360.970886 420.0 541.036682 947.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340309 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340309 SCANS=18770 59.012901 12.0 93.034103 121.0 107.049698 19.0 108.021103 14.0 114.936096 76.0 121.029404 682.0 122.037102 158.0 124.016502 14.0 134.037292 85.0 135.044998 691.0 136.0168 14.0 137.024399 16.0 137.060699 71.0 139.039795 18.0 144.871399 47.0 149.024002 16.0 154.026794 24.0 156.942596 15.0 158.938904 57.0 158.987305 10.0 163.040497 35.0 164.047806 999.0 178.945099 14.0 179.035095 171.0 179.071106 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340310 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 57.0063 Da; putative annotation: N/A; putative formula: C2H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P23:scan:32022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340310 SCANS=18771 116.0373 999.0 145.097702 868.0 157.062103 642.0 186.046906 666.0 215.063705 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340311 PEPMASS=467.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 180.0423 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340311 SCANS=18772 70.832802 20.0 76.798798 21.0 85.059303 21.0 109.029099 291.0 111.384499 20.0 125.024002 524.0 133.028595 25.0 137.023895 890.0 138.026901 26.0 149.023804 27.0 151.026093 42.0 151.039597 641.0 152.043594 39.0 161.023804 77.0 167.035202 56.0 173.060394 38.0 173.530899 72.0 173.550201 170.0 175.039307 115.0 177.018906 369.0 179.034607 237.0 179.050507 24.0 189.056 25.0 195.029907 26.0 201.055099 37.0 215.071396 56.0 217.050201 30.0 219.065201 37.0 243.065994 45.0 259.060486 375.0 260.063812 43.0 287.055511 954.0 287.083496 18.0 288.058594 83.0 329.086914 163.0 341.087006 240.0 357.081299 64.0 413.108002 25.0 423.130188 39.0 467.042114 32.0 467.1185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340312 PEPMASS=829.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 326.122 Da; putative annotation: N/A; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340312 SCANS=18773 89.023598 88.0 94.641098 19.0 99.555702 25.0 101.023499 106.0 101.029999 21.0 113.023804 81.0 119.034401 49.0 128.034195 40.0 131.081604 167.0 133.634399 35.0 143.033997 60.0 145.060806 449.0 146.044907 143.0 150.308807 27.0 161.045105 91.0 165.042007 34.0 173.535706 812.0 173.554504 300.0 174.087296 209.0 179.055099 265.0 221.065308 172.0 273.002991 37.0 310.194 36.0 325.076508 141.0 341.10849 118.0 362.944092 36.0 387.497101 35.0 394.754913 37.0 420.022797 38.0 487.175995 137.0 503.160492 999.0 504.163513 85.0 516.206116 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340313 PEPMASS=705.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 526.28 Da; putative annotation: N/A; putative formula: C29H42N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340313 SCANS=18774 54.161701 84.0 59.012901 551.0 71.013 338.0 73.028603 311.0 73.117203 76.0 89.0233 207.0 91.399597 87.0 95.161201 91.0 97.0289 149.0 101.023499 999.0 103.039398 132.0 112.984802 366.0 113.023598 203.0 115.039398 248.0 119.034103 159.0 120.950798 91.0 122.700798 103.0 131.034805 127.0 143.0345 196.0 149.531998 101.0 161.045395 247.0 163.060394 155.0 194.376205 107.0 225.585297 87.0 247.082397 209.0 303.490295 115.0 303.51181 293.0 306.525787 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340314 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 124.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S096:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340314 SCANS=18775 101.023399 309.0 103.003998 253.0 113.024498 717.0 119.032997 151.0 131.033295 221.0 143.074493 394.0 157.015701 258.0 175.025696 363.0 193.037506 999.0 238.059906 342.0 285.055603 255.0 286.058105 140.0 302.076385 240.0 311.141113 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340315 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 4.4356 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S043:scan:13480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340315 SCANS=18776 107.0158 19.0 119.051598 211.0 120.0532 14.0 137.033295 59.0 151.005997 215.0 193.051407 52.0 270.043915 62.0 270.171814 125.0 271.032715 137.0 271.062195 999.0 272.066406 62.0 275.051514 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340316 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 99.4752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340316 SCANS=18777 59.014198 521.0 71.014297 61.0 75.0084 143.0 85.029404 250.0 87.008904 89.0 89.024902 80.0 95.014397 69.0 99.008003 131.0 103.003304 101.0 107.050003 606.0 113.023697 999.0 114.028099 76.0 115.005798 91.0 117.0186 176.0 129.018799 189.0 145.062698 187.0 157.013199 199.0 165.053299 64.0 172.992996 196.0 175.024994 988.0 176.027298 110.0 178.049805 183.0 183.065399 81.0 192.064606 123.0 193.068802 83.0 195.065094 116.0 208.062393 92.0 208.097 80.0 217.099899 106.0 219.844696 90.0 250.147507 57.0 253.087494 70.0 253.138504 55.0 253.220596 70.0 255.233704 411.0 256.232513 78.0 257.145111 76.0 258.007996 441.0 259.00769 60.0 259.115387 85.0 259.156586 125.0 263.024689 204.0 263.101807 193.0 265.072906 327.0 266.078003 65.0 266.120392 79.0 269.140594 129.0 271.118103 64.0 271.151886 105.0 273.172913 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340317 PEPMASS=552.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340317 SCANS=18778 59.012199 92.0 60.991402 10.0 74.023201 87.0 104.033798 95.0 112.984398 40.0 116.034103 10.0 159.101593 263.0 168.026993 29.0 173.117599 18.0 180.138306 11.0 182.154297 54.0 194.154404 123.0 208.134003 32.0 212.128494 30.0 214.020599 14.0 226.144394 494.0 236.015305 14.0 242.139297 66.0 256.155487 999.0 274.165894 34.0 316.177002 14.0 416.265594 327.0 484.251007 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340318 PEPMASS=509.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 226.0916 Da; putative annotation: N/A; putative formula: C5H14N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC01_Hilic_neg:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340318 SCANS=18779 61.987701 54.0 79.957802 152.0 113.072403 308.0 114.0522 346.0 127.061699 77.0 129.097198 271.0 151.085297 335.0 153.069 253.0 166.059402 395.0 166.075897 88.0 167.081696 88.0 168.112305 177.0 171.087296 89.0 183.122604 184.0 184.113098 277.0 186.116898 46.0 198.109207 144.0 198.123505 336.0 200.147995 386.0 265.166809 999.0 276.894104 57.0 283.170898 717.0 302.024414 237.0 311.209808 782.0 311.229187 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340319 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 348.2146 Da; putative annotation: N/A; putative formula: C17H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:12220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340319 SCANS=18780 51.2449 125.0 54.4076 178.0 55.0793 139.0 55.5672 165.0 58.3624 181.0 59.012901 620.0 60.6506 164.0 64.611099 155.0 67.803703 151.0 69.880096 192.0 69.978699 160.0 70.087097 148.0 71.013 854.0 73.028801 276.0 78.614899 160.0 85.028999 496.0 89.024002 381.0 89.724098 168.0 92.829002 174.0 101.024101 866.0 102.352699 151.0 103.485901 165.0 112.985397 303.0 113.0243 454.0 131.034805 372.0 135.187103 192.0 152.797394 228.0 158.9785 594.0 165.128204 513.0 169.013901 284.0 179.163101 185.0 271.206299 174.0 291.196014 999.0 305.212097 339.0 319.212799 632.0 333.206787 432.0 366.888306 204.0 426.587402 214.0 451.255798 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340320 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 158.06 Da; putative annotation: N/A; putative formula: C8H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D015d0:scan:3865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340320 SCANS=18781 65.013 190.0 66.0084 362.0 82.8909 163.0 89.612396 146.0 90.0084 147.0 93.618301 128.0 94.940697 145.0 97.333298 146.0 106.039803 999.0 107.035301 186.0 120.055397 240.0 120.519501 167.0 131.035294 231.0 145.196198 153.0 157.051102 261.0 178.534698 154.0 195.069 168.0 225.635193 165.0 229.682999 158.0 249.988403 150.0 290.11499 163.0 314.116913 262.0 331.062103 169.0 348.8078 172.0 356.136414 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340321 PEPMASS=621.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 446.377 Da; putative annotation: N/A; putative formula: C30H46N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340321 SCANS=18782 44.998199 104.0 57.034801 108.0 59.014 609.0 69.269798 138.0 71.013901 376.0 72.993401 96.0 73.030098 100.0 75.009003 296.0 85.029404 462.0 87.008797 200.0 89.024498 124.0 95.014297 160.0 99.008797 276.0 103.004097 79.0 113.024597 843.0 114.028503 126.0 117.020599 143.0 118.628197 72.0 129.020294 124.0 144.7789 72.0 150.069199 612.0 163.076706 999.0 164.080597 407.0 165.082199 131.0 175.025696 222.0 177.0914 67.0 179.107407 152.0 215.403702 73.0 432.362701 276.0 446.378601 524.0 447.382294 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340322 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H12:scan:49 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340322 SCANS=18783 55.281799 206.0 57.033798 241.0 59.013 368.0 61.362202 167.0 69.033897 163.0 71.013298 335.0 71.803703 232.0 72.9925 375.0 73.028999 213.0 83.352798 178.0 85.029297 246.0 87.045097 244.0 93.785599 202.0 95.014099 259.0 107.348701 212.0 116.2024 205.0 131.034698 999.0 147.117493 192.0 161.0457 287.0 163.501205 212.0 175.025497 287.0 192.041794 403.0 195.038803 254.0 203.130096 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340323 PEPMASS=675.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 482.2654 Da; putative annotation: N/A; putative formula: C26H30N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340323 SCANS=18784 88.159599 59.0 89.0261 230.0 101.028099 45.0 103.010002 114.0 112.990997 147.0 113.024597 222.0 127.0476 190.0 129.020004 68.0 131.041794 123.0 145.050095 104.0 149.055695 97.0 157.010696 84.0 163.017899 127.0 168.092804 114.0 175.024796 107.0 193.034302 999.0 204.936096 74.0 205.062302 89.0 209.048599 159.0 213.112793 60.0 223.002899 108.0 277.097198 64.0 323.034912 81.0 323.168701 63.0 338.170807 89.0 405.127808 35.0 423.145386 151.0 435.151001 134.0 436.782806 49.0 439.319885 890.0 440.334106 111.0 462.197388 75.0 501.333099 86.0 542.954895 77.0 549.190674 44.0 585.184204 63.0 622.772217 74.0 651.060974 34.0 651.261475 64.0 652.285278 598.0 652.804871 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340324 PEPMASS=401.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 181.0751 Da; putative annotation: N/A; putative formula: C10H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340324 SCANS=18785 54.846199 52.0 59.012199 69.0 71.012199 78.0 89.022903 100.0 92.661903 57.0 100.039101 95.0 101.023003 141.0 107.735603 60.0 119.033699 255.0 143.809692 52.0 180.066101 999.0 185.8013 58.0 193.444901 59.0 204.752106 57.0 223.081802 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340325 PEPMASS=249.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 44.063 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S67_neg_1:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340325 SCANS=18786 57.033401 63.0 59.012798 36.0 69.0336 22.0 71.049202 24.0 79.956398 40.0 80.915901 38.0 80.964302 66.0 83.049301 34.0 95.048897 22.0 96.959 30.0 97.064796 30.0 109.028603 35.0 119.049599 24.0 121.065002 41.0 133.065094 32.0 135.044495 42.0 135.080994 45.0 137.059799 27.0 147.043793 29.0 147.080795 28.0 149.059799 27.0 149.096497 21.0 151.075897 24.0 161.023895 30.0 161.060303 130.0 161.096802 70.0 163.039597 82.0 163.075607 76.0 163.112198 41.0 172.052795 25.0 175.0392 71.0 175.0755 31.0 177.018707 32.0 177.054596 53.0 177.090805 68.0 187.039398 22.0 187.075806 79.0 187.112396 85.0 189.092102 37.0 190.026093 33.0 205.050293 999.0 205.084198 212.0 205.122299 201.0 219.066696 61.0 231.068802 22.0 231.100601 51.0 249.041901 146.0 249.078293 284.0 249.113495 288.0 249.149704 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340326 PEPMASS=1149.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 970.5141 Da; putative annotation: N/A; putative formula: C55H70N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340326 SCANS=18787 83.012802 55.0 85.028397 223.0 87.007698 44.0 89.0233 572.0 95.012802 121.0 97.028503 55.0 99.007797 29.0 101.017502 11.0 101.0233 535.0 104.611702 44.0 111.008003 11.0 112.015602 13.0 113.023399 725.0 119.033997 114.0 124.015701 15.0 125.023399 74.0 127.039001 14.0 131.033997 98.0 137.023499 32.0 142.026306 79.0 143.034103 172.0 149.044601 70.0 155.034103 19.0 161.0448 420.0 167.034103 14.0 179.055405 119.0 217.072006 17.0 303.15741 11.0 305.089203 12.0 323.099487 12.0 581.385803 72.0 647.418518 28.0 761.44873 22.0 779.459473 213.0 791.460999 62.0 809.470581 50.0 899.493286 19.0 941.347473 17.0 941.512085 999.0 1103.565918 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340327 PEPMASS=1128.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 564.5112 Da; putative annotation: N/A; putative formula: C36H68O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Lip_Neg:scan:4380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340327 SCANS=18788 173.404694 14.0 281.246887 956.0 282.250092 38.0 299.257385 156.0 563.501526 999.0 564.504578 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340328 PEPMASS=204.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:22_b1t2_Nrp:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340328 SCANS=18789 55.062099 12.0 55.172001 11.0 67.029099 62.0 71.715897 13.0 93.044899 28.0 107.0345 14.0 112.056 12.0 121.040001 25.0 133.014694 18.0 133.0513 54.0 134.071594 37.0 135.056107 13.0 136.039703 22.0 139.225403 17.0 144.056595 14.0 146.351395 11.0 147.043198 38.0 150.041199 13.0 160.051407 37.0 161.058701 112.0 162.066605 999.0 176.057297 172.0 189.029495 28.0 189.053696 24.0 204.052597 205.0 204.077896 258.0 204.111206 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340329 PEPMASS=427.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 234.0535 Da; putative annotation: N/A; putative formula: C5H10N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_027:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340329 SCANS=18790 53.522202 288.0 57.033699 550.0 59.012501 972.0 59.183998 291.0 69.033096 346.0 71.013802 271.0 72.991798 999.0 73.028297 408.0 83.049202 543.0 85.028397 743.0 87.007599 840.0 87.043602 377.0 97.028198 363.0 99.007301 457.0 99.043701 519.0 109.063004 308.0 111.0438 425.0 112.039597 326.0 113.023201 401.0 121.062302 305.0 123.044701 375.0 125.058899 456.0 133.065598 383.0 135.081299 356.0 137.059799 485.0 147.079407 435.0 178.447495 316.0 178.855606 299.0 187.112503 408.0 189.0896 545.0 189.126495 844.0 193.0439 313.0 215.106903 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340330 PEPMASS=236.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 17.9682 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC14:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340330 SCANS=18791 68.994102 98.0 79.955704 16.0 80.963402 17.0 91.907204 18.0 98.958397 10.0 112.9842 350.0 118.8983 39.0 120.8964 12.0 124.005997 15.0 142.948502 180.0 156.929703 120.0 158.938004 22.0 164.953003 40.0 172.924896 375.0 182.955093 14.0 190.877106 15.0 190.891403 955.0 191.927902 12.0 192.947906 15.0 200.904297 14.0 200.920303 999.0 200.9608 11.0 200.997101 13.0 201.9207 50.0 218.931702 23.0 236.059799 62.0 236.798798 22.0 236.897705 148.0 236.935699 152.0 237.0616 20.0 237.091293 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340331 PEPMASS=491.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 287.0586 Da; putative annotation: N/A; putative formula: C11H17N3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_194NEG:scan:3375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340331 SCANS=18792 55.496101 71.0 66.736702 74.0 72.1203 57.0 78.611099 59.0 101.775902 58.0 129.076797 60.0 130.067093 70.0 142.066895 215.0 150.080994 59.0 186.057007 205.0 196.334 75.0 199.103394 68.0 203.041107 71.0 224.404099 63.0 231.0242 71.0 277.360687 72.0 279.549408 64.0 287.037811 684.0 288.929688 65.0 290.265594 73.0 371.140198 63.0 375.227295 70.0 445.123108 999.0 491.129395 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340332 PEPMASS=207.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.9805 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_2_NEG_C18:scan:7450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340332 SCANS=18793 61.988201 386.0 65.835999 155.0 73.029297 219.0 73.9459 320.0 80.102501 176.0 82.793503 154.0 92.026604 195.0 93.034599 327.0 99.925797 219.0 101.940804 309.0 120.021896 386.0 148.040802 378.0 149.047806 186.0 161.886398 172.0 164.071899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340333 PEPMASS=164.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 39.0098 Da; putative annotation: N/A; putative formula: C2HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_17:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340333 SCANS=18794 59.692299 237.0 61.510201 214.0 65.013 241.0 67.028702 302.0 71.468002 248.0 71.538803 214.0 72.287903 631.0 81.044403 259.0 83.012398 403.0 97.039497 460.0 109.039902 509.0 123.055496 274.0 124.050102 319.0 125.034698 999.0 136.051407 317.0 139.049698 478.0 151.491898 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340334 PEPMASS=630.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 90.0389 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10272018-2:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340334 SCANS=18795 78.965302 278.0 86.185799 139.0 96.966797 139.0 98.125397 139.0 120.967796 139.0 134.049103 569.0 140.107895 139.0 158.922302 278.0 174.060593 139.0 174.974396 139.0 192.985199 139.0 211.007797 139.0 236.938507 139.0 272.974396 139.0 276.897491 139.0 279.305786 139.0 293.957611 139.0 294.933899 139.0 297.029785 139.0 320.918701 139.0 328.043915 430.0 329.554108 139.0 336.42691 139.0 346.054413 278.0 351.924805 139.0 406.723389 139.0 408.022614 278.0 426.02179 430.0 470.025299 139.0 510.045013 139.0 522.109314 139.0 538.322815 139.0 540.056885 999.0 547.057312 139.0 549.122925 139.0 630.052429 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340335 PEPMASS=409.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 216.1506 Da; putative annotation: N/A; putative formula: C15H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340335 SCANS=18796 53.9534 97.0 57.033298 180.0 59.012402 416.0 71.012497 459.0 72.991699 147.0 76.294701 110.0 76.968498 252.0 85.028 763.0 87.007103 136.0 87.965202 104.0 89.022903 142.0 94.979103 347.0 95.012604 237.0 95.5476 129.0 96.3032 110.0 99.007698 151.0 101.023003 133.0 113.023201 816.0 233.153595 999.0 311.725586 119.0 327.234894 157.0 391.233612 712.0 409.189209 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340336 PEPMASS=451.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 274.0462 Da; putative annotation: N/A; putative formula: C18H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340336 SCANS=18797 59.012501 999.0 71.012299 686.0 75.007202 496.0 77.589104 239.0 81.975304 223.0 85.028198 823.0 85.974998 249.0 87.007401 471.0 99.007401 405.0 113.022903 935.0 159.029007 348.0 247.046204 438.0 273.063202 689.0 275.092896 812.0 405.078308 652.0 451.13269 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340337 PEPMASS=306.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 127.0325 Da; putative annotation: N/A; putative formula: C3H5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_31_HILICneg:scan:10223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340337 SCANS=18798 52.7164 78.0 53.316299 73.0 60.179901 81.0 65.196404 69.0 65.339897 89.0 66.091797 75.0 71.014099 319.0 84.013603 181.0 85.010597 184.0 85.030403 82.0 101.024696 120.0 102.957199 173.0 113.025002 161.0 114.0242 209.0 115.021004 135.0 125.0233 96.0 126.024597 178.0 127.021004 187.0 144.0354 222.0 145.031601 119.0 156.035507 230.0 186.047104 299.0 187.042694 166.0 216.057297 344.0 217.053497 278.0 246.064194 96.0 247.061996 118.0 306.088715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340338 PEPMASS=469.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE (delta mass: 203.0778 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340338 SCANS=18799 78.865898 13.0 83.013199 23.0 89.024002 74.0 94.447701 16.0 95.375504 18.0 100.040199 197.0 101.0243 299.0 112.040497 20.0 119.035004 369.0 142.0513 153.0 154.051697 18.0 168.205399 15.0 174.956497 22.0 202.072495 331.0 220.082703 138.0 262.093506 999.0 304.104004 177.0 322.115295 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340339 PEPMASS=701.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 492.3897 Da; putative annotation: N/A; putative formula: C25H48N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C10_Hand_swab_Mango_170406184650:scan:4233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340339 SCANS=18800 61.987499 44.0 80.916199 70.0 100.9608 24.0 125.097397 100.0 141.091797 24.0 181.0858 46.0 183.102005 11.0 187.097397 99.0 209.0784 999.0 225.0737 10.0 339.325592 11.0 633.469421 10.0 655.455627 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340340 PEPMASS=641.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 462.3719 Da; putative annotation: N/A; putative formula: C30H54O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096935_n:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340340 SCANS=18801 51.581699 163.0 59.012402 999.0 71.012299 642.0 89.023003 871.0 101.023003 612.0 107.954903 212.0 112.984299 432.0 119.033096 348.0 125.095901 302.0 147.148605 223.0 179.056396 340.0 187.097305 300.0 194.126907 216.0 321.21051 338.0 337.781006 270.0 449.626312 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340341 PEPMASS=748.552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 185.0479 Da; putative annotation: N/A; putative formula: C11H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Lip_Neg:scan:4423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340341 SCANS=18802 86.5942 12.0 89.952797 11.0 90.651299 11.0 96.068604 13.0 96.794502 11.0 98.5578 11.0 111.379402 14.0 122.070702 14.0 124.832703 21.0 124.837502 17.0 141.745499 16.0 173.401093 148.0 173.410995 150.0 183.024597 22.0 206.989807 21.0 278.205505 20.0 281.246796 999.0 288.323608 24.0 299.257202 165.0 315.827393 30.0 563.501587 901.0 563.551514 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340342 PEPMASS=355.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 176.0344 Da; putative annotation: 2-Keto-L-gulonic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340342 SCANS=18803 55.019299 214.0 57.033699 214.0 59.009701 999.0 62.6506 214.0 69.037102 214.0 71.012802 500.0 72.992302 214.0 74.010399 214.0 85.0336 250.0 87.0056 749.0 89.022903 250.0 97.027802 214.0 98.711502 214.0 99.045502 214.0 101.021698 749.0 104.703201 214.0 105.021301 749.0 109.487801 214.0 112.675301 214.0 113.021599 749.0 125.0214 214.0 140.020798 214.0 143.031799 214.0 153.017593 214.0 161.047607 214.0 167.061401 214.0 173.048492 214.0 179.052597 250.0 185.042496 214.0 192.023804 214.0 198.110306 214.0 203.054398 214.0 295.060089 214.0 295.229187 214.0 300.053986 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340343 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 118.0256 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:10774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340343 SCANS=18804 58.379601 45.0 59.012001 359.0 62.778599 47.0 63.166199 45.0 68.588501 112.0 68.590103 70.0 71.0121 344.0 71.017601 50.0 73.027901 192.0 75.007103 531.0 79.722099 57.0 80.444702 50.0 81.6632 53.0 85.027901 78.0 86.923203 45.0 87.007202 79.0 88.120796 52.0 89.022797 389.0 94.923599 85.0 96.920601 44.0 96.958801 72.0 99.007401 345.0 99.466797 49.0 101.022903 542.0 111.523697 44.0 112.8395 48.0 113.023102 385.0 114.746002 59.0 117.017998 754.0 118.898697 52.0 136.371201 53.0 144.670197 44.0 149.894302 44.0 149.992798 48.0 156.490494 53.0 160.8125 51.0 161.044693 286.0 169.324905 55.0 207.239395 48.0 214.925903 475.0 224.188599 50.0 237.061295 999.0 260.929993 121.0 270.261688 54.0 297.081696 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340344 PEPMASS=597.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 418.1269 Da; putative annotation: N/A; putative formula: C24H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340344 SCANS=18805 53.1124 86.0 59.012501 220.0 67.702797 176.0 67.706703 454.0 68.617798 94.0 71.012299 265.0 77.373001 96.0 84.667702 94.0 89.023102 544.0 93.039803 97.0 96.999199 176.0 101.023102 233.0 113.023102 256.0 119.033897 271.0 133.845703 95.0 136.015305 120.0 142.516602 95.0 152.501297 99.0 157.381104 107.0 161.044601 108.0 179.055206 596.0 192.041794 470.0 193.049698 999.0 297.11319 171.0 327.123688 136.0 359.612091 98.0 371.113098 103.0 372.108185 145.0 399.144714 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340345 PEPMASS=795.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 632.3217 Da; putative annotation: N/A; putative formula: C27H50N6O7P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340345 SCANS=18806 57.569801 18.0 58.004601 18.0 59.012501 83.0 71.012497 158.0 73.028099 208.0 81.033096 20.0 83.012398 76.0 85.516098 18.0 87.007599 15.0 89.022797 46.0 90.967697 15.0 95.012604 33.0 97.028397 136.0 101.023102 999.0 103.038597 63.0 113.022903 38.0 115.038696 57.0 119.033096 19.0 125.023399 24.0 131.034698 15.0 136.196198 19.0 143.033905 169.0 145.049393 24.0 155.776703 17.0 161.044601 905.0 163.060303 311.0 205.071198 114.0 247.058502 29.0 247.082199 415.0 265.093414 120.0 325.11441 324.0 341.431305 18.0 450.909698 17.0 795.386902 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340346 PEPMASS=383.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 161.0549 Da; putative annotation: N/A; putative formula: C3H7N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_20_HILICneg:scan:11749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340346 SCANS=18807 45.6376 38.0 54.845901 48.0 57.943901 44.0 58.030399 45.0 59.014 999.0 71.014 252.0 85.030197 59.0 89.024498 512.0 96.045998 64.0 100.041298 67.0 101.024597 211.0 105.912003 38.0 109.876999 39.0 113.024597 168.0 114.056801 136.0 115.752899 40.0 119.0355 95.0 126.055801 268.0 138.056305 227.0 143.0327 45.0 156.0672 434.0 161.0457 50.0 179.056702 150.0 185.093903 95.0 204.088699 509.0 222.099197 72.0 285.742706 42.0 360.265594 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340347 PEPMASS=356.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 178.7801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340347 SCANS=18808 134.061295 201.0 178.0513 999.0 224.861496 143.0 240.856201 32.0 268.851013 156.0 274.880615 13.0 292.891998 10.0 312.840912 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340348 PEPMASS=538.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 232.1464 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1696_Ld1s_plus_ABX_liver_P79_20200814220211:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340348 SCANS=18809 53.377602 159.0 53.533798 176.0 55.7043 158.0 58.839001 163.0 68.411903 164.0 70.588402 269.0 74.019699 183.0 85.534203 166.0 99.055397 177.0 100.154503 167.0 128.034393 698.0 141.451599 153.0 143.045303 712.0 160.006393 209.0 212.622406 164.0 237.636902 174.0 253.877594 170.0 254.079102 330.0 261.56601 177.0 268.960999 173.0 270.490906 171.0 272.088501 438.0 302.21759 181.0 306.075989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340349 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 268.08 Da; putative annotation: N/A; putative formula: C12H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340349 SCANS=18810 58.005402 119.0 58.0056 174.0 58.005798 157.0 58.006001 96.0 59.012901 130.0 59.0131 271.0 59.013302 423.0 59.013599 433.0 59.013802 282.0 59.014 137.0 71.012901 246.0 71.013199 564.0 71.013496 909.0 71.013702 999.0 71.014 683.0 71.014297 358.0 71.014603 106.0 72.992302 76.0 72.992599 144.0 72.992897 210.0 72.993202 190.0 72.9935 117.0 73.029297 75.0 85.028801 102.0 85.029198 172.0 85.029602 210.0 85.029999 155.0 85.030296 87.0 87.008698 80.0 87.009102 74.0 89.023399 142.0 89.023804 325.0 89.0242 523.0 89.024597 567.0 89.025002 385.0 89.025398 201.0 101.0233 79.0 101.023804 156.0 101.0242 231.0 101.024696 215.0 101.0252 134.0 113.023804 107.0 113.024399 144.0 113.024902 117.0 113.025497 70.0 131.034393 87.0 131.035095 106.0 131.035797 77.0 149.044998 96.0 149.045898 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340350 PEPMASS=241.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 79.9666 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SerumSRM909c:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340350 SCANS=18811 59.0476 78.0 59.065201 104.0 60.001801 94.0 71.013603 481.0 72.839897 86.0 74.295898 107.0 78.9589 97.0 81.277397 91.0 85.029198 123.0 89.0243 390.0 99.0093 96.0 101.024399 999.0 111.283096 100.0 113.0243 516.0 116.885597 103.0 143.034698 366.0 145.014404 173.0 175.025803 138.0 205.0354 275.0 241.012405 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340351 PEPMASS=639.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_10059_neg:scan:1978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340351 SCANS=18812 58.9398 119.0 59.013 503.0 71.0131 360.0 73.0289 212.0 78.445999 152.0 78.453003 190.0 78.458397 305.0 78.462601 329.0 82.514801 125.0 83.329697 131.0 85.028801 310.0 89.023697 146.0 101.024002 294.0 108.444504 130.0 134.618896 139.0 161.403503 128.0 282.755798 153.0 299.165588 999.0 310.385315 179.0 313.755402 221.0 313.812408 762.0 313.847198 458.0 550.839417 133.0 551.945374 147.0 593.254883 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340352 PEPMASS=303.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 152.0072 Da; putative annotation: N/A; putative formula: C4H11P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:5824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340352 SCANS=18813 41.998699 333.0 57.9991 285.0 59.0107 999.0 61.985901 333.0 65.036598 285.0 69.034798 285.0 71.0093 999.0 72.986397 285.0 79.0532 285.0 81.028397 285.0 83.014 285.0 85.026199 666.0 87.023102 285.0 89.020699 333.0 89.921997 285.0 97.031197 285.0 100.707703 285.0 101.021004 999.0 113.0242 666.0 115.029099 333.0 123.028702 285.0 124.042503 285.0 129.058807 285.0 131.029999 666.0 139.990906 285.0 141.003693 285.0 144.0439 333.0 146.056396 285.0 147.026093 285.0 150.992401 285.0 152.002594 285.0 161.030304 285.0 165.093307 285.0 169.084396 333.0 181.0392 285.0 187.052505 285.0 197.054794 285.0 202.005798 285.0 205.113693 333.0 220.932098 285.0 221.067902 666.0 223.130905 333.0 231.115601 333.0 241.139893 333.0 242.994095 333.0 259.021393 285.0 265.098114 285.0 275.115112 285.0 284.954803 285.0 285.137512 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340353 PEPMASS=313.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 164.0125 Da; putative annotation: N/A; putative formula: C9N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098371_n:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340353 SCANS=18814 50.985699 75.0 59.009998 75.0 59.012299 999.0 59.6632 84.0 64.706596 88.0 71.012299 111.0 75.007103 232.0 78.684998 88.0 85.028099 137.0 87.007103 97.0 96.958504 273.0 100.311996 91.0 113.023003 121.0 122.555901 111.0 129.017502 152.0 131.033707 378.0 147.065002 325.0 151.0392 123.0 153.017303 546.0 168.5345 95.0 169.137695 96.0 173.044693 141.0 173.081406 127.0 181.012405 101.0 181.049606 112.0 193.015793 111.0 198.991302 688.0 244.998398 202.0 245.104202 177.0 253.038101 471.0 298.708191 102.0 313.058594 509.0 313.093903 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340354 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 36.0831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340354 SCANS=18815 71.014099 507.0 72.993401 24.0 73.029999 16.0 74.025101 87.0 78.959396 28.0 79.967102 11.0 82.030403 112.0 83.014297 22.0 84.957199 12.0 85.030098 29.0 87.0093 61.0 89.025101 837.0 92.0439 11.0 95.014702 19.0 96.970901 18.0 100.041199 26.0 100.078003 11.0 101.025497 491.0 102.029297 21.0 110.062302 21.0 113.025902 214.0 115.089104 13.0 116.0728 298.0 119.035797 172.0 129.019501 15.0 129.104797 19.0 131.0354 67.0 131.083405 17.0 134.673599 12.0 140.147598 13.0 143.035004 90.0 144.078796 14.0 146.045395 141.0 149.044907 57.0 154.050293 250.0 161.044205 95.0 171.148895 412.0 173.091095 106.0 177.038605 24.0 179.054199 292.0 215.031693 469.0 215.103806 58.0 215.139404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340355 PEPMASS=1187.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1008.2912 Da; putative annotation: N/A; putative formula: C50H48N4O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340355 SCANS=18816 83.012398 36.0 85.028099 147.0 87.007301 82.0 89.023003 725.0 91.797401 15.0 95.012497 61.0 97.028198 67.0 99.0075 46.0 101.023003 655.0 113.023102 730.0 119.0336 451.0 125.023102 416.0 131.033707 125.0 139.038696 24.0 141.0177 27.0 143.033798 167.0 149.044296 49.0 161.044403 469.0 167.033798 37.0 179.055099 999.0 180.058899 15.0 185.0448 15.0 203.054993 24.0 221.065994 605.0 245.066605 18.0 263.076813 91.0 281.087585 32.0 305.087097 16.0 323.097992 79.0 341.108612 145.0 365.108093 28.0 383.119293 576.0 384.124298 28.0 407.1185 14.0 425.128815 17.0 443.139191 28.0 467.138794 15.0 485.151306 38.0 503.156311 19.0 527.160828 23.0 545.171875 390.0 546.176086 24.0 647.205872 29.0 707.224426 240.0 708.222595 18.0 869.276978 143.0 870.274109 14.0 1031.330811 79.0 1032.307251 14.0 1151.345703 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340356 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:R1_neg_2:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340356 SCANS=18817 53.570599 259.0 57.0336 256.0 59.012798 638.0 69.033798 209.0 71.012901 304.0 72.992203 341.0 73.028297 358.0 78.917702 223.0 80.915901 322.0 80.964302 482.0 85.028503 499.0 87.007797 471.0 87.044098 315.0 89.513702 206.0 96.959198 214.0 99.044098 395.0 101.024101 264.0 111.044601 334.0 113.023598 310.0 114.046303 206.0 123.044197 361.0 125.060097 345.0 127.038696 249.0 128.2715 230.0 137.022903 238.0 139.075699 208.0 165.091202 329.0 167.035995 202.0 191.107407 354.0 203.107803 229.0 220.645996 756.0 223.828201 195.0 264.321899 205.0 279.123688 241.0 294.734894 193.0 297.135712 271.0 307.911713 211.0 341.022614 268.0 341.083313 645.0 341.127808 999.0 341.1633 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340357 PEPMASS=391.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340357 SCANS=18818 55.0186 141.0 57.034 630.0 59.013302 999.0 69.0345 163.0 71.013298 224.0 71.049698 171.0 72.992599 207.0 73.0289 400.0 79.956902 128.0 80.964699 208.0 83.049797 318.0 85.028999 275.0 87.008499 329.0 87.044899 142.0 96.9599 255.0 97.029297 148.0 97.065697 146.0 99.044899 211.0 111.044701 271.0 111.080704 150.0 113.024002 184.0 115.039703 131.0 121.065399 173.0 125.060501 128.0 126.904602 363.0 133.065201 131.0 137.060501 128.0 137.096802 188.0 139.0755 137.0 146.453094 189.0 146.475204 257.0 146.495193 127.0 151.076004 149.0 153.055695 170.0 175.113098 174.0 189.129196 169.0 191.108093 125.0 201.128403 126.0 215.143295 236.0 215.180801 125.0 231.175201 129.0 241.160904 175.0 259.137512 145.0 259.170502 402.0 285.185211 160.0 303.160187 266.0 303.196594 241.0 311.107788 127.0 347.190308 200.0 391.183197 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340358 PEPMASS=615.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 436.2302 Da; putative annotation: N/A; putative formula: C33H28N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340358 SCANS=18819 59.013 999.0 63.359798 166.0 69.635902 199.0 71.0131 652.0 73.028801 327.0 82.611504 197.0 83.322998 172.0 89.024399 188.0 101.024101 658.0 102.749603 175.0 105.5476 212.0 106.052101 194.0 119.034599 287.0 171.8255 207.0 195.101395 210.0 221.065994 210.0 453.233307 661.0 615.280273 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340359 PEPMASS=340.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 147.0663 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:3887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340359 SCANS=18820 59.012402 287.0 71.012299 62.0 72.991501 442.0 75.007301 42.0 78.957397 124.0 85.027901 105.0 87.043503 33.0 94.923103 47.0 96.967796 61.0 101.022598 61.0 103.002098 122.0 113.022797 190.0 114.017799 54.0 114.054298 59.0 118.064301 45.0 124.005699 47.0 127.0494 247.0 131.033203 147.0 144.079803 55.0 146.025803 31.0 147.043594 103.0 149.044998 468.0 149.057999 32.0 151.024399 72.0 153.014893 257.0 158.0439 56.0 159.047607 34.0 164.069702 999.0 175.023102 38.0 176.985901 81.0 181.895401 40.0 198.937897 80.0 206.080399 93.0 225.050201 77.0 236.090897 50.0 243.878799 175.0 248.091095 35.0 258.072205 46.0 258.180908 42.0 260.089813 84.0 261.888611 302.0 279.85321 121.0 279.899902 51.0 279.930695 43.0 283.065887 176.0 297.944092 37.0 303.844696 76.0 340.067902 45.0 340.105499 84.0 340.145813 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340360 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 18.005 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ120_neg_1:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340360 SCANS=18821 57.033699 327.0 57.906898 120.0 59.012798 463.0 60.377399 119.0 71.012802 189.0 72.991997 458.0 73.028603 217.0 79.955902 167.0 80.964203 229.0 83.049004 289.0 85.028603 218.0 87.007797 417.0 87.043999 143.0 95.049202 141.0 96.9589 780.0 97.028702 195.0 97.064598 183.0 99.007797 142.0 99.0438 145.0 101.023499 200.0 101.290001 119.0 107.048698 155.0 109.064903 109.0 111.043999 187.0 113.0233 172.0 116.927101 192.0 121.064903 166.0 123.0811 121.0 125.0243 133.0 127.040398 107.0 139.076004 155.0 147.080597 179.0 149.059494 113.0 149.095901 115.0 151.0755 226.0 163.075195 179.0 173.096695 201.0 211.111298 135.0 219.213104 799.0 231.101105 159.0 239.144699 126.0 303.156708 139.0 327.197906 148.0 371.145111 121.0 459.178497 198.0 462.978607 117.0 477.146088 350.0 477.213287 121.0 503.165985 219.0 521.162415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340361 PEPMASS=519.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340361 SCANS=18822 56.533298 74.0 59.012299 201.0 59.759701 71.0 71.012299 252.0 73.028 142.0 73.789101 87.0 74.239899 88.0 75.007301 510.0 81.366096 86.0 85.028 117.0 86.638496 93.0 87.007202 92.0 89.023102 159.0 96.958603 732.0 101.023003 405.0 113.023003 194.0 126.903702 219.0 129.018005 180.0 156.865707 88.0 161.044495 212.0 176.899796 999.0 177.040604 119.0 202.480698 87.0 399.328491 90.0 519.161072 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340362 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340362 SCANS=18823 53.9725 29.0 59.012798 77.0 66.389 34.0 72.007896 103.0 73.205399 33.0 74.023598 120.0 88.0765 32.0 92.049698 56.0 110.059898 42.0 111.974197 32.0 116.049599 149.0 128.070602 386.0 130.0867 50.0 131.090103 40.0 156.068207 131.0 156.2892 38.0 163.515106 34.0 165.367493 40.0 170.096695 382.0 183.091904 60.0 184.112 53.0 196.112701 79.0 213.139297 259.0 214.087402 79.0 218.165802 173.0 218.824097 34.0 221.107605 80.0 239.119293 282.0 257.130005 999.0 283.110413 178.0 301.11911 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340363 PEPMASS=462.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 266.2405 Da; putative annotation: N/A; putative formula: C21H30O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Cal04_36hr_1_PLipid_056_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340363 SCANS=18824 140.075897 77.0 170.101395 67.0 196.061493 999.0 265.309509 134.0 266.159088 80.0 279.208801 50.0 286.309601 115.0 287.215088 146.0 294.053986 31.0 297.957214 58.0 321.58371 77.0 347.101288 46.0 377.316193 109.0 380.291199 146.0 381.239014 70.0 383.783386 28.0 386.9021 39.0 390.977692 90.0 398.44931 46.0 401.268707 900.0 402.309601 291.0 404.275085 65.0 417.507111 98.0 418.165405 181.0 420.305603 114.0 435.007385 49.0 439.569305 121.0 443.728394 61.0 445.2995 180.0 462.407501 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340364 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 170.1346 Da; putative annotation: N/A; putative formula: C9H19N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340364 SCANS=18825 59.0121 137.0 59.012501 377.0 59.012901 634.0 59.013401 763.0 59.013802 554.0 59.014198 306.0 71.012398 189.0 71.013 327.0 71.013603 420.0 71.014099 317.0 71.014702 178.0 72.992104 209.0 72.992699 305.0 72.993301 270.0 72.993896 162.0 75.007698 139.0 75.008301 217.0 75.008904 223.0 75.009499 147.0 79.955902 144.0 79.956596 253.0 79.957199 315.0 79.957901 229.0 79.958603 125.0 85.027702 242.0 85.028503 458.0 85.029198 660.0 85.029999 584.0 85.030701 359.0 85.031502 152.0 95.0131 130.0 95.013901 156.0 99.008202 179.0 99.009102 203.0 99.010101 140.0 113.021896 339.0 113.023003 669.0 113.024101 999.0 113.025299 929.0 113.026398 580.0 113.027603 257.0 187.127106 139.0 187.129501 413.0 187.131897 706.0 187.134399 890.0 187.136795 674.0 187.139206 387.0 187.141602 125.0 363.164093 143.0 363.170593 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340365 PEPMASS=581.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 372.1567 Da; putative annotation: N/A; putative formula: C15H25N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B8:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340365 SCANS=18826 57.033901 124.0 59.0131 999.0 60.402401 127.0 64.471497 147.0 71.013298 522.0 79.516098 178.0 85.029198 214.0 89.0243 413.0 101.024399 540.0 107.237099 136.0 114.578102 144.0 117.406898 154.0 138.032104 350.0 153.055695 329.0 163.715698 158.0 175.788696 174.0 180.576797 136.0 205.088898 168.0 208.074997 207.0 251.945007 154.0 320.248199 148.0 330.737 135.0 355.719208 165.0 389.1604 555.0 455.176208 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340366 PEPMASS=160.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 11.8848 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220828_ACN_2:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340366 SCANS=18827 50.231998 113.0 53.754799 154.0 57.0467 164.0 59.013401 507.0 59.348202 138.0 62.507099 148.0 62.9137 152.0 71.013603 450.0 72.9758 149.0 73.029297 625.0 85.029503 476.0 89.024399 255.0 101.024803 216.0 116.943298 186.0 131.035797 308.0 132.412292 188.0 137.057404 149.0 160.891693 353.0 160.930099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340367 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 148.0722 Da; putative annotation: N/A; putative formula: C10H12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC09:scan:17681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340367 SCANS=18828 101.025101 438.0 113.024002 567.0 113.025597 567.0 113.027298 290.0 113.553299 64.0 119.034698 606.0 119.0364 445.0 119.0382 438.0 120.973801 580.0 131.0354 470.0 131.037201 632.0 131.701996 290.0 148.989807 490.0 148.991699 999.0 179.056793 509.0 193.036102 380.0 193.036102 470.0 199.058701 142.0 251.055496 470.0 267.045685 606.0 281.097412 168.0 281.166595 445.0 282.976105 309.0 295.045105 896.0 295.848114 180.0 305.061096 490.0 323.02771 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340368 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 222.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S035:scan:5810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340368 SCANS=18829 119.052399 288.0 121.0308 883.0 122.032402 73.0 122.039902 81.0 135.041702 180.0 181.049606 999.0 182.053207 67.0 183.056305 45.0 192.980804 68.0 197.066895 69.0 247.040405 38.0 353.113892 92.0 359.091095 202.0 359.109314 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340369 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 372.1205 Da; putative annotation: N/A; putative formula: C20H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098400_n:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340369 SCANS=18830 55.017601 56.0 57.033199 26.0 59.012402 999.0 71.012398 628.0 72.991699 34.0 73.028099 131.0 83.012398 127.0 85.028099 218.0 85.999496 36.0 87.007401 75.0 89.023003 521.0 95.012398 59.0 99.007401 84.0 101.023102 688.0 113.023102 294.0 115.038696 70.0 119.033699 225.0 123.0075 35.0 125.022903 26.0 138.031097 379.0 139.039001 69.0 143.033905 54.0 153.054703 623.0 161.044601 25.0 179.054901 31.0 187.039398 31.0 188.047195 23.0 202.062897 135.0 203.070801 141.0 221.081299 62.0 232.074005 26.0 233.081802 197.0 247.098297 26.0 250.084396 23.0 341.103485 42.0 343.119995 30.0 355.118805 88.0 356.089691 20.0 358.105988 37.0 359.114288 108.0 371.113708 211.0 373.129608 330.0 386.137512 119.0 389.12439 102.0 401.161285 125.0 404.148193 324.0 405.156708 80.0 419.172302 795.0 566.202271 36.0 581.225098 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340370 PEPMASS=547.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 372.2494 Da; putative annotation: N/A; putative formula: C17H36N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340370 SCANS=18831 50.6478 64.0 57.033001 86.0 57.041199 58.0 57.194599 60.0 59.012501 163.0 67.558098 64.0 67.877701 67.0 70.229698 73.0 71.012398 250.0 72.9916 124.0 73.028099 132.0 75.007401 215.0 85.028 411.0 86.485703 90.0 87.0075 129.0 88.157402 74.0 91.792503 148.0 95.012497 109.0 113.023102 361.0 150.065903 79.0 158.916595 73.0 159.295105 88.0 195.675995 82.0 249.850403 89.0 371.244507 422.0 411.133606 79.0 417.140808 98.0 479.228485 130.0 547.278503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340371 PEPMASS=513.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 338.1002 Da; putative annotation: N/A; putative formula: C16H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340371 SCANS=18832 51.6073 50.0 54.956402 65.0 57.033199 77.0 59.0126 510.0 71.012398 265.0 75.007202 73.0 75.718803 54.0 85.028099 489.0 87.007401 179.0 89.023201 97.0 93.033302 88.0 95.012497 160.0 97.027901 99.0 99.007599 190.0 113.0233 511.0 115.002197 78.0 117.017899 121.0 119.933197 68.0 121.028099 176.0 136.427399 57.0 137.059494 271.0 163.039093 436.0 173.044601 129.0 175.024399 104.0 181.049698 999.0 280.866486 70.0 337.0914 263.0 337.202209 112.0 348.523987 81.0 418.800903 83.0 513.124512 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340372 PEPMASS=426.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 85.0168 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:3912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340372 SCANS=18833 71.013298 201.0 72.992996 36.0 82.954201 86.0 84.008904 999.0 85.029503 47.0 85.861801 33.0 89.0243 260.0 95.013901 49.0 99.926498 35.0 100.925697 38.0 101.024902 36.0 113.024597 543.0 119.088203 27.0 135.904999 34.0 141.936707 49.0 142.937195 34.0 143.035706 83.0 143.935699 47.0 161.045807 488.0 163.802902 33.0 177.285797 30.0 179.056107 450.0 194.547501 38.0 201.028793 38.0 233.067596 35.0 305.992188 84.0 341.110504 72.0 426.03421 340.0 426.127411 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340373 PEPMASS=344.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 152.9649 Da; putative annotation: N/A; putative formula: C2H4NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340373 SCANS=18834 55.017502 12.0 57.0331 10.0 58.0047 12.0 59.012402 232.0 61.987 122.0 71.012398 171.0 72.015701 15.0 72.991798 24.0 73.028099 19.0 84.020599 11.0 85.028 127.0 87.007301 46.0 89.023102 208.0 90.026497 13.0 93.033096 24.0 95.012199 12.0 101.023102 109.0 102.026604 11.0 113.023102 64.0 114.026497 13.0 119.0336 72.0 127.038803 18.0 129.0186 17.0 135.065094 80.0 143.034103 17.0 149.044601 18.0 161.044693 25.0 173.044495 11.0 179.055496 61.0 191.055298 999.0 192.059006 93.0 209.066696 60.0 231.047501 13.0 259.044312 15.0 275.008087 16.0 276.033813 398.0 277.037811 27.0 297.118988 325.0 298.122589 51.0 309.082886 30.0 343.120392 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340374 PEPMASS=515.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 322.1661 Da; putative annotation: N/A; putative formula: C15H34O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:6733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340374 SCANS=18835 52.1632 75.0 57.4258 91.0 59.013802 171.0 63.5075 72.0 70.8237 64.0 71.013702 164.0 72.992798 122.0 75.0084 224.0 85.029198 196.0 99.008698 101.0 101.0243 132.0 113.0243 255.0 135.503601 87.0 174.955704 101.0 175.023193 102.0 178.2789 123.0 178.2939 114.0 339.166992 999.0 515.199829 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340375 PEPMASS=413.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340375 SCANS=18836 54.148602 136.0 58.2262 116.0 59.013802 691.0 60.114101 137.0 61.4856 161.0 66.161598 157.0 71.014 219.0 73.029404 182.0 83.3983 184.0 87.045197 374.0 89.024399 571.0 91.462502 999.0 101.0243 215.0 114.395798 177.0 117.056099 372.0 144.429504 175.0 248.975006 177.0 251.113098 221.0 357.894897 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340376 PEPMASS=495.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E5:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340376 SCANS=18837 58.8895 92.0 59.013 532.0 64.639198 100.0 64.910301 101.0 70.118301 103.0 71.013298 358.0 86.927101 111.0 89.024101 347.0 91.919296 189.0 101.024399 434.0 103.5877 122.0 113.024902 176.0 119.0354 147.0 123.045303 173.0 124.868301 132.0 153.0186 128.0 153.055801 999.0 188.875793 125.0 197.045593 324.0 208.456802 125.0 218.851303 126.0 279.203705 110.0 281.134399 118.0 307.9039 115.0 313.145294 498.0 341.089691 205.0 475.197815 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340377 PEPMASS=489.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 310.2139 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340377 SCANS=18838 51.108898 146.0 55.938499 160.0 56.124001 179.0 57.271999 165.0 58.6674 177.0 59.013199 302.0 65.5886 143.0 66.903702 148.0 67.635002 188.0 68.623398 154.0 69.934097 152.0 71.013298 318.0 71.052101 151.0 84.184799 171.0 84.812599 166.0 88.816803 150.0 89.024101 999.0 91.822197 221.0 91.913902 338.0 101.024101 256.0 101.717499 175.0 113.024597 179.0 119.034897 373.0 119.3218 194.0 149.684296 171.0 169.014496 553.0 179.056 291.0 179.763107 183.0 182.478104 189.0 198.631195 233.0 198.865799 181.0 199.878998 214.0 202.329605 176.0 209.118393 248.0 217.801102 215.0 277.752594 178.0 301.000793 281.0 350.917999 164.0 388.988495 189.0 422.498108 196.0 455.166992 183.0 484.873901 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340378 PEPMASS=877.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 686.4297 Da; putative annotation: N/A; putative formula: C42H58N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:4158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340378 SCANS=18839 62.896999 98.0 68.515099 194.0 68.516701 104.0 71.012398 193.0 85.028297 132.0 89.023201 188.0 91.829803 97.0 94.924004 136.0 101.023201 173.0 104.665802 84.0 113.0233 181.0 114.834198 104.0 132.735001 96.0 146.060196 207.0 191.055695 999.0 205.641998 110.0 236.8022 104.0 283.263702 914.0 323.162506 508.0 334.093689 113.0 354.362488 105.0 365.174286 204.0 407.182007 125.0 527.339783 128.0 573.691711 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340379 PEPMASS=399.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 237.9555 Da; putative annotation: N/A; putative formula: C6H2N6O-1S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201910_SW_5872_neg:scan:3347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340379 SCANS=18840 50.570702 69.0 59.013302 225.0 61.214699 61.0 62.299099 69.0 62.888901 62.0 69.026299 72.0 71.013702 145.0 72.112198 69.0 73.029198 113.0 78.969498 61.0 79.957298 150.0 80.964897 238.0 81.013802 60.0 81.491402 68.0 83.583298 65.0 84.087502 76.0 85.029198 103.0 87.008698 391.0 96.959999 237.0 97.029602 81.0 99.045097 107.0 101.0243 572.0 113.0242 107.0 115.039703 87.0 117.045197 80.0 132.976898 76.0 140.046204 84.0 143.035004 428.0 144.001801 65.0 159.9655 80.0 219.631195 83.0 256.553101 77.0 273.123688 246.0 298.987701 68.0 301.815613 73.0 399.110992 311.0 399.147888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340380 PEPMASS=628.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cumaroylspermidine (delta mass: 46.0254 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G4_RG4_01_8390:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340380 SCANS=18841 119.049004 605.0 145.031204 300.0 161.322495 69.0 218.980896 60.0 259.133301 99.0 278.1586 62.0 316.175812 123.0 339.013 57.0 342.147888 480.0 461.188995 48.0 462.200409 562.0 463.118713 73.0 582.258911 999.0 586.639221 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340381 PEPMASS=388.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 46.9279 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-01-ESIneg_01_30824:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340381 SCANS=18842 68.996597 354.0 71.012299 713.0 74.9916 471.0 79.957199 326.0 89.024902 393.0 89.713501 258.0 92.999001 123.0 95.953003 578.0 96.960297 999.0 97.231003 196.0 113.023697 404.0 119.036598 415.0 119.189003 314.0 132.222305 247.0 161.046204 387.0 176.037994 354.0 179.058197 247.0 256.926697 269.0 259.014313 410.0 341.107391 264.0 341.612091 118.0 345.115204 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340382 PEPMASS=282.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 113.996 Da; putative annotation: N/A; putative formula: C5H6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340382 SCANS=18843 61.988899 229.0 123.046204 302.0 134.029495 135.0 138.060104 137.0 149.061798 379.0 150.055206 999.0 177.053894 155.0 220.048203 86.0 220.060699 86.0 282.105103 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340383 PEPMASS=292.865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Bromo-5-fluoro-1H-indazole (delta mass: 79.9177 Da; putative annotation: N/A; putative formula: O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:Chabo_unlabeled_neg_B:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340383 SCANS=18844 78.918503 999.0 80.911697 14.0 80.916496 312.0 168.928406 16.0 184.924606 197.0 193.158203 12.0 205.121902 12.0 205.157196 12.0 210.9375 11.0 212.935699 11.0 217.084305 20.0 217.119904 33.0 221.152603 10.0 228.912598 11.0 231.135696 18.0 246.836807 17.0 248.851196 72.0 249.108795 18.0 249.145401 53.0 249.181503 20.0 261.071411 12.0 264.845612 718.0 264.876801 54.0 264.890594 20.0 292.839508 916.0 292.910309 30.0 292.9823 89.0 293.098114 64.0 293.133911 160.0 293.170288 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340384 PEPMASS=543.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 218.2518 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:SolventBlank_2:scan:3077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340384 SCANS=18845 79.957397 10.0 80.965202 15.0 84.9907 53.0 96.960297 25.0 96.969803 20.0 183.010803 10.0 185.028107 129.0 209.985703 84.0 303.436401 15.0 325.183899 999.0 405.268311 36.0 419.246796 26.0 421.263092 22.0 445.144714 195.0 543.440918 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340385 PEPMASS=463.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 270.2551 Da; putative annotation: N/A; putative formula: C17H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Controlos:scan:5084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340385 SCANS=18846 59.013199 524.0 71.013802 714.0 72.992699 114.0 85.029297 726.0 88.800003 87.0 89.023903 98.0 101.024002 97.0 113.0242 651.0 255.231796 999.0 266.6409 92.0 269.248413 400.0 297.241913 180.0 454.345093 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340386 PEPMASS=521.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 212.153 Da; putative annotation: N/A; putative formula: C11H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340386 SCANS=18847 109.039902 26.0 119.051102 12.0 126.650703 16.0 127.0513 119.0 128.055206 10.0 185.058807 25.0 247.107895 119.0 291.097198 999.0 292.100189 30.0 293.097687 32.0 521.156311 14.0 521.215881 13.0 521.250916 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340387 PEPMASS=278.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 99.069 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer3_RBC_24h_NEG:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340387 SCANS=18848 96.081001 59.0 96.081703 95.0 96.082397 104.0 96.083199 80.0 96.0839 39.0 101.023903 67.0 101.024696 89.0 101.025497 78.0 101.026199 42.0 109.911697 55.0 109.912598 71.0 109.913399 62.0 116.069099 130.0 116.07 428.0 116.070999 794.0 116.071899 992.0 116.072899 871.0 116.073799 524.0 116.074699 187.0 158.076996 68.0 158.078506 320.0 158.080002 703.0 158.081497 999.0 158.082993 992.0 158.084595 688.0 158.086105 306.0 158.087601 63.0 188.087799 128.0 188.089798 288.0 188.091705 407.0 188.093704 399.0 188.095596 273.0 188.097595 120.0 197.836304 58.0 197.838394 103.0 197.8405 120.0 197.842606 97.0 197.844696 51.0 200.089203 47.0 200.0914 69.0 200.093506 67.0 200.095703 40.0 212.090698 37.0 212.093002 44.0 230.096695 102.0 230.099304 210.0 230.102005 279.0 230.104599 256.0 230.107193 160.0 230.109894 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340388 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 264.1732 Da; putative annotation: N/A; putative formula: C9H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B6:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340388 SCANS=18849 50.0774 45.0 57.034199 64.0 59.013599 999.0 67.4077 46.0 68.995598 89.0 71.013901 273.0 73.029297 194.0 79.957397 207.0 80.965103 120.0 81.034599 93.0 83.050201 105.0 85.029602 227.0 87.008598 74.0 87.044998 117.0 95.050003 251.0 96.671303 71.0 97.029404 109.0 97.065697 62.0 99.044899 93.0 99.081398 65.0 107.050201 53.0 109.065697 245.0 111.044899 75.0 112.985703 49.0 113.024696 73.0 115.068604 41.0 115.076103 416.0 116.928902 59.0 119.050499 46.0 123.044899 56.0 125.097099 62.0 127.7117 45.0 131.034805 62.0 131.401703 59.0 135.082596 56.0 139.112503 91.0 143.071396 208.0 145.050903 60.0 151.076401 52.0 153.056 71.0 154.028 51.0 157.0504 104.0 162.152496 51.0 202.991898 70.0 216.651505 50.0 263.164307 566.0 279.196289 222.0 410.410706 48.0 415.229492 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340389 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_82:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340389 SCANS=18850 161.042801 363.0 161.046799 353.0 161.048798 359.0 161.048798 650.0 161.048798 999.0 162.050598 575.0 179.053497 404.0 179.053497 497.0 179.053497 555.0 207.968002 389.0 207.970306 404.0 208.970596 394.0 221.069397 683.0 221.071793 497.0 263.989105 555.0 281.09079 324.0 281.09079 379.0 290.086395 398.0 341.102295 324.0 341.102295 453.0 341.108185 385.0 341.108185 404.0 341.108185 477.0 341.111115 353.0 341.111115 610.0 341.111115 709.0 341.114014 363.0 341.117004 363.0 341.117004 438.0 341.707092 343.0 383.12439 404.0 425.129211 546.0 425.139008 334.0 443.135986 334.0 444.130005 404.0 503.154205 428.0 503.161285 650.0 503.164886 822.0 504.163391 398.0 545.157104 444.0 545.157104 650.0 545.16449 477.0 545.171875 742.0 545.175598 669.0 546.092407 343.0 546.099915 353.0 588.195984 375.0 605.181091 414.0 606.166626 375.0 666.213074 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340390 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 136.0529 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_2:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340390 SCANS=18851 57.033401 415.0 59.012798 857.0 67.6194 268.0 71.012703 349.0 71.049004 308.0 72.134804 308.0 72.992104 372.0 73.028 373.0 85.028297 522.0 87.007599 602.0 89.0233 395.0 89.897003 261.0 93.033401 355.0 93.050499 285.0 97.027802 405.0 100.289001 263.0 100.781601 325.0 101.023003 294.0 109.028198 262.0 113.023804 338.0 121.637199 270.0 123.044098 672.0 135.043594 298.0 137.023895 499.0 137.059906 644.0 139.039505 414.0 139.075302 335.0 141.055099 460.0 151.039703 477.0 167.070007 419.0 191.070099 282.0 197.6465 284.0 225.042694 547.0 232.824295 347.0 299.074585 999.0 299.112793 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340391 PEPMASS=267.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 157.1111 Da; putative annotation: N/A; putative formula: C8H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:7675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340391 SCANS=18852 94.029099 999.0 110.023804 360.0 135.043503 599.0 140.100601 610.0 140.109695 203.0 223.147598 898.0 231.125305 261.0 267.129913 842.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340392 PEPMASS=511.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run294:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340392 SCANS=18853 71.011803 10.0 71.013802 174.0 73.029404 56.0 83.013802 23.0 85.029503 74.0 87.008598 12.0 89.021599 14.0 89.024399 192.0 95.014 15.0 99.008797 18.0 101.024498 233.0 112.985703 30.0 113.020599 12.0 113.024498 137.0 119.035103 109.0 119.050201 30.0 125.0243 27.0 131.035095 38.0 137.024704 10.0 143.035095 31.0 145.029602 42.0 147.910004 20.0 147.9198 24.0 147.929398 24.0 147.937607 11.0 149.0457 15.0 159.029999 16.0 161.024597 12.0 161.045593 135.0 163.040207 36.0 173.498993 10.0 179.056198 306.0 202.078796 334.0 202.095901 16.0 202.101196 37.0 211.133606 22.0 221.066696 73.0 303.180908 16.0 349.166199 12.0 465.234009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340393 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 44.9947 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m16:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340393 SCANS=18854 69.493797 18.0 73.024498 26.0 79.953201 10.0 80.961601 10.0 118.0289 10.0 119.049103 25.0 120.044502 41.0 132.0448 20.0 134.060196 52.0 144.044601 31.0 147.031693 132.0 148.035004 14.0 160.039597 142.0 161.0439 32.0 162.055298 999.0 163.058807 106.0 188.034698 92.0 189.038498 13.0 206.045303 177.0 207.048599 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340394 PEPMASS=723.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 544.2031 Da; putative annotation: N/A; putative formula: C23H28N8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340394 SCANS=18855 53.761299 36.0 55.4184 46.0 59.012501 270.0 65.416 45.0 66.063004 42.0 67.5355 48.0 71.012398 337.0 73.028 508.0 83.012398 182.0 85.550697 45.0 88.864304 55.0 88.885498 47.0 89.023003 364.0 96.958504 152.0 96.968102 225.0 97.028099 223.0 101.023102 999.0 109.822098 64.0 113.023102 218.0 115.039001 69.0 119.033699 143.0 125.023201 121.0 127.683899 45.0 131.0457 48.0 143.033798 188.0 161.044495 785.0 174.574203 51.0 179.054993 335.0 219.087601 158.0 221.066193 411.0 242.948502 49.0 263.077515 57.0 279.1091 82.0 383.120911 161.0 425.132294 63.0 441.161011 155.0 483.172485 125.0 603.213379 152.0 656.491516 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340395 PEPMASS=409.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 216.0788 Da; putative annotation: N/A; putative formula: C13H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340395 SCANS=18856 56.912601 81.0 57.0331 134.0 59.012501 560.0 59.6334 82.0 59.9048 85.0 60.479301 84.0 67.838997 85.0 71.012398 427.0 72.9916 225.0 75.007103 132.0 79.955803 212.0 85.028 768.0 87.007301 233.0 89.023399 107.0 99.007301 203.0 113.022903 620.0 123.043503 120.0 141.227997 123.0 151.076294 101.0 153.054504 745.0 173.576294 119.0 193.034607 129.0 203.070602 252.0 218.057999 362.0 224.481598 108.0 233.012299 459.0 233.045197 146.0 233.081497 999.0 247.045898 191.0 409.113495 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340396 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 230.105 Da; putative annotation: N/A; putative formula: C13H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:8657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340396 SCANS=18857 110.014801 238.0 125.031197 339.0 139.052902 89.0 143.862396 61.0 153.066803 62.0 156.085403 568.0 265.932495 247.0 268.110413 661.0 280.105103 422.0 280.112213 169.0 296.127411 174.0 296.144989 999.0 340.121796 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340397 PEPMASS=341.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 166.0269 Da; putative annotation: DIHYDROXYMANDELIC ACID; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340397 SCANS=18858 51.6567 16.0 55.9076 22.0 57.0331 41.0 59.012501 145.0 69.634804 21.0 71.012299 105.0 72.9916 23.0 75.007202 50.0 85.028 252.0 87.007301 55.0 89.023003 37.0 91.805801 31.0 93.033096 88.0 95.012299 44.0 99.0075 81.0 103.002602 27.0 106.291801 21.0 113.022903 178.0 114.962601 22.0 117.0177 50.0 119.722397 24.0 121.028099 507.0 139.038605 60.0 165.018295 999.0 165.054703 74.0 193.019699 28.0 341.050598 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340398 PEPMASS=551.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309199 Hydroxyferulic acid (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_73_Top10_NEG:scan:4139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340398 SCANS=18859 59.012501 28.0 59.012901 47.0 59.013401 54.0 59.013802 36.0 59.014198 17.0 93.032402 14.0 93.033302 37.0 93.034103 62.0 93.035004 67.0 93.035797 43.0 93.036697 21.0 119.048401 12.0 119.049698 18.0 119.050903 19.0 119.052101 14.0 121.063103 27.0 121.064301 53.0 121.065598 77.0 121.066902 67.0 121.0681 40.0 121.069397 15.0 146.137405 12.0 165.044403 13.0 165.046402 16.0 165.048401 57.0 165.0504 221.0 165.052399 536.0 165.054504 879.0 165.056503 999.0 165.058502 698.0 165.060501 374.0 165.0625 112.0 165.064499 33.0 165.066498 21.0 165.068497 19.0 165.070602 13.0 209.036194 28.0 209.039093 107.0 209.041901 221.0 209.0448 340.0 209.047699 332.0 209.050507 211.0 209.053406 99.0 209.056305 27.0 209.2686 12.0 368.067413 12.0 433.50119 13.0 433.509705 16.0 433.518311 15.0 451.633209 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340399 PEPMASS=420.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 241.073 Da; putative annotation: N/A; putative formula: C8H12N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_13_HILICneg:scan:11724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340399 SCANS=18860 58.173599 102.0 59.014301 358.0 66.751602 111.0 67.602997 96.0 71.014297 109.0 83.358803 99.0 89.024803 294.0 100.052101 94.0 101.025002 127.0 156.067902 158.0 173.529099 88.0 179.0569 224.0 204.089493 358.0 302.277008 107.0 384.150299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340400 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 300.1936 Da; putative annotation: N/A; putative formula: C16H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:11430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340400 SCANS=18861 50.922901 48.0 59.013 595.0 61.987499 213.0 71.013 725.0 73.028702 442.0 78.364304 55.0 78.958397 192.0 83.013298 266.0 85.0289 413.0 87.3172 59.0 89.024002 138.0 91.912697 91.0 91.915199 67.0 97.945801 65.0 99.008499 173.0 101.024101 999.0 107.0625 60.0 112.985497 796.0 113.024399 297.0 146.9384 233.0 150.702499 70.0 153.019196 69.0 159.029907 131.0 161.045197 411.0 171.102493 81.0 174.955994 188.0 177.310394 80.0 177.425003 61.0 190.928497 136.0 193.084793 111.0 223.637802 57.0 225.9991 82.0 233.115707 446.0 251.126495 88.0 273.14621 79.0 317.196686 813.0 318.200287 125.0 327.217499 407.0 328.220795 71.0 349.2005 324.0 371.907013 65.0 411.346191 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340401 PEPMASS=533.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 180.0623 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_14:scan:4557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340401 SCANS=18862 52.2411 19.0 64.657997 21.0 101.956001 25.0 116.355202 21.0 139.178207 22.0 161.044296 40.0 173.044601 129.0 179.034805 87.0 179.054794 405.0 191.054794 999.0 349.704895 22.0 353.085907 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340402 PEPMASS=385.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 206.0415 Da; putative annotation: N/A; putative formula: C11H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_15:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340402 SCANS=18863 51.616299 119.0 54.3848 101.0 59.012402 613.0 59.720798 107.0 71.012398 226.0 75.006897 126.0 89.023102 712.0 101.023102 613.0 112.983498 120.0 113.485199 118.0 119.033897 163.0 149.396103 114.0 163.829102 104.0 165.940796 134.0 179.054504 999.0 198.416595 574.0 304.207306 138.0 339.092987 251.0 343.900787 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340403 PEPMASS=339.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340403 SCANS=18864 55.2663 49.0 57.1423 50.0 59.012798 650.0 59.0159 44.0 61.9874 129.0 63.545799 50.0 71.012802 353.0 73.028397 571.0 74.939201 50.0 75.007698 246.0 78.958298 157.0 83.013 197.0 89.023399 559.0 96.008102 593.0 97.028099 51.0 101.023399 724.0 113.0233 161.0 114.055199 214.0 115.002899 61.0 116.070297 45.0 117.018501 114.0 117.055 190.0 125.023102 108.0 127.050301 376.0 128.034607 58.0 131.033905 161.0 143.034103 81.0 149.044693 200.0 158.924896 109.0 161.044495 325.0 170.991699 50.0 215.788895 47.0 218.872696 51.0 224.067307 733.0 224.090805 81.0 241.011795 696.0 293.087799 999.0 295.130707 56.0 312.848511 50.0 320.978485 89.0 338.990906 254.0 339.090515 718.0 339.132385 66.0 339.166199 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340404 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0514 Da; putative annotation: N/A; putative formula: C6H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340404 SCANS=18865 55.160702 11.0 59.012798 69.0 59.9841 10.0 64.465599 11.0 71.012299 13.0 88.0392 24.0 89.023598 34.0 98.681503 11.0 113.023201 13.0 113.034599 13.0 114.054703 14.0 116.071098 19.0 130.086304 57.0 131.034195 121.0 132.263901 11.0 134.036301 137.0 149.044693 369.0 149.059692 76.0 175.039902 51.0 177.819794 10.0 178.027695 12.0 183.113297 10.0 183.150696 11.0 191.071594 25.0 193.028595 11.0 193.034805 14.0 193.050095 999.0 194.082001 24.0 219.076706 62.0 221.180405 16.0 235.060501 12.0 235.397705 11.0 265.072205 33.0 281.148499 11.0 325.126801 18.0 325.175598 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340405 PEPMASS=547.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 60.0285 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340405 SCANS=18866 53.355801 214.0 54.858799 226.0 57.033699 238.0 59.012901 622.0 71.012703 345.0 72.992104 591.0 73.028603 999.0 75.007896 558.0 80.916 362.0 85.028397 437.0 87.007698 429.0 97.028297 295.0 98.593697 218.0 99.007401 321.0 99.044098 377.0 101.0233 434.0 109.028999 299.0 109.065399 255.0 111.044403 384.0 111.597198 274.0 121.064903 271.0 123.044403 265.0 125.0233 436.0 141.054993 298.0 149.060196 243.0 198.537399 239.0 205.122604 266.0 219.490707 939.0 219.517197 678.0 260.0672 254.0 547.179871 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340406 PEPMASS=599.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 258.236 Da; putative annotation: N/A; putative formula: C19H30) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340406 SCANS=18867 59.013 510.0 62.631302 113.0 65.478798 140.0 71.0131 426.0 71.234703 159.0 89.023903 361.0 89.325203 174.0 116.803101 154.0 119.034798 222.0 130.986694 142.0 137.540894 172.0 163.992599 140.0 179.056702 140.0 179.567596 165.0 255.232697 999.0 323.096985 234.0 341.108612 484.0 391.209686 163.0 405.725403 169.0 579.333679 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340407 PEPMASS=521.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 342.259 Da; putative annotation: N/A; putative formula: C22H35N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096872_n:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340407 SCANS=18868 50.431801 183.0 52.655399 207.0 55.4692 216.0 59.012299 999.0 70.500397 234.0 71.012604 550.0 78.9991 222.0 88.038803 224.0 89.023201 577.0 100.039001 478.0 101.023102 498.0 112.984299 769.0 113.023003 458.0 119.0336 465.0 145.610703 259.0 167.0495 278.0 179.055298 283.0 206.065704 292.0 249.111404 288.0 315.62381 262.0 483.003113 282.0 515.995972 273.0 521.315918 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340408 PEPMASS=701.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 522.1371 Da; putative annotation: N/A; putative formula: C30H26N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340408 SCANS=18869 59.012501 363.0 61.987099 685.0 62.944 89.0 63.265701 79.0 71.012604 413.0 72.991997 205.0 86.826797 87.0 87.0075 300.0 89.0233 593.0 92.926804 999.0 94.923897 566.0 96.920799 125.0 101.023003 474.0 102.955498 144.0 110.974602 162.0 113.0233 136.0 119.946098 237.0 143.033997 195.0 179.055099 304.0 191.429398 121.0 221.067093 170.0 264.559204 105.0 341.106689 141.0 383.119293 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340409 PEPMASS=237.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 11.9865 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_85:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340409 SCANS=18870 150.755096 22.0 152.037506 137.0 152.049301 84.0 152.049301 241.0 152.504105 78.0 165.037903 294.0 165.044006 142.0 165.044006 285.0 165.044006 317.0 165.044006 459.0 165.044006 591.0 165.046097 214.0 165.048096 577.0 165.652802 138.0 165.896301 165.0 166.039505 250.0 166.053894 295.0 166.055893 316.0 167.081207 176.0 167.116104 98.0 180.072495 184.0 181.082306 309.0 181.548599 240.0 182.073395 370.0 182.073395 371.0 192.054794 248.0 192.848206 191.0 193.046799 101.0 193.0513 256.0 193.0513 275.0 193.0513 619.0 193.053497 618.0 193.428894 62.0 194.050293 243.0 194.052505 143.0 194.0569 245.0 194.198593 22.0 207.069 371.0 209.0811 559.0 209.083405 241.0 209.083405 278.0 209.083405 999.0 210.088501 240.0 237.074997 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340410 PEPMASS=501.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 242.0316 Da; putative annotation: N/A; putative formula: C6H7N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340410 SCANS=18871 78.962502 36.0 96.973503 96.0 158.928894 148.0 223.012299 46.0 241.018295 127.0 259.026703 253.0 259.042511 115.0 338.992615 75.0 403.074585 122.0 501.053101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340411 PEPMASS=371.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 176.1209 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_1:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340411 SCANS=18872 57.0336 330.0 59.012901 678.0 71.012901 455.0 71.049301 164.0 72.992203 540.0 73.028503 489.0 75.007797 611.0 78.917801 372.0 79.956299 412.0 80.915901 427.0 80.964203 965.0 83.049301 215.0 85.028503 644.0 87.007896 733.0 87.043999 200.0 89.023499 169.0 95.049301 178.0 96.959 267.0 97.028397 234.0 99.007698 309.0 99.043999 394.0 109.065102 166.0 111.044296 338.0 113.023201 308.0 113.059898 254.0 115.038902 174.0 123.044296 244.0 123.080803 162.0 125.060097 341.0 127.039497 250.0 129.0186 575.0 134.036194 406.0 137.060303 360.0 139.075806 302.0 141.054901 268.0 149.060196 279.0 151.076508 223.0 165.091705 183.0 167.071198 202.0 177.039902 353.0 177.092102 170.0 179.070404 175.0 191.070099 190.0 193.050995 735.0 195.0504 832.0 221.720703 305.0 303.151703 170.0 371.079193 853.0 371.128601 832.0 371.177094 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340412 PEPMASS=919.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 552.1084 Da; putative annotation: N/A; putative formula: C20H20N6O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340412 SCANS=18873 127.002098 341.0 128.003693 39.0 128.065598 13.0 141.017105 279.0 163.035202 54.0 170.990402 99.0 201.054398 141.0 203.019699 279.0 204.014297 47.0 219.076706 133.0 229.050598 167.0 259.061188 39.0 273.039795 579.0 274.034607 49.0 274.061005 57.0 335.035797 400.0 366.348785 46.0 367.068207 999.0 367.606689 40.0 368.07019 108.0 387.140198 26.0 919.22522 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340413 PEPMASS=977.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 798.4467 Da; putative annotation: N/A; putative formula: C48H58N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340413 SCANS=18874 71.0149 105.0 89.021896 114.0 101.025803 176.0 113.024101 230.0 119.034203 230.0 125.022598 43.0 131.035507 50.0 143.032501 36.0 144.037094 28.0 149.043396 63.0 159.021698 36.0 161.0439 121.0 177.934204 29.0 178.958099 16.0 179.054794 402.0 180.056793 24.0 191.054901 25.0 221.065796 326.0 274.247009 23.0 288.052002 24.0 305.095306 34.0 323.102814 22.0 353.091309 21.0 439.056702 13.0 459.290894 11.0 490.121002 14.0 515.28833 27.0 751.433472 23.0 752.38147 23.0 769.450073 30.0 828.191589 16.0 929.479797 22.0 930.504272 21.0 931.164612 17.0 931.492615 999.0 931.770386 11.0 932.489014 202.0 933.470581 23.0 936.987183 25.0 959.013428 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340414 PEPMASS=270.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340414 SCANS=18875 79.955803 72.0 80.963699 13.0 131.036301 13.0 132.044098 137.0 144.043304 20.0 146.059799 57.0 148.038895 10.0 160.039398 23.0 161.047394 31.0 162.054901 42.0 172.039398 15.0 175.026505 626.0 190.050095 999.0 270.008209 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340415 PEPMASS=282.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactitol; LC-tDDA; CE30 (delta mass: 101.0621 Da; putative annotation: N/A; putative formula: C8H7NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_37.154:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340415 SCANS=18876 59.013599 809.0 66.033798 57.0 71.014099 378.0 73.028297 97.0 79.956596 52.0 80.027496 47.0 80.9673 70.0 85.028297 67.0 89.024696 145.0 91.054199 216.0 94.030296 85.0 96.9599 136.0 101.028198 59.0 108.021301 295.0 109.922897 44.0 115.060699 75.0 116.051003 260.0 117.063698 112.0 117.072701 86.0 118.065399 999.0 119.051399 55.0 119.066803 89.0 120.902702 62.0 122.930801 49.0 124.8741 95.0 128.054199 44.0 132.051697 118.0 133.014297 130.0 136.034302 52.0 137.934601 46.0 138.932495 76.0 141.070602 126.0 142.070206 141.0 144.084305 180.0 150.044098 116.0 151.025497 772.0 156.086395 99.0 158.098297 60.0 160.076294 149.0 164.037094 50.0 166.063599 69.0 166.082901 57.0 168.082993 149.0 186.091202 182.0 187.093002 46.0 210.956604 57.0 222.060303 50.0 251.049896 165.0 267.069611 124.0 267.082306 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340416 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 156.0582 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340416 SCANS=18877 57.0336 269.0 59.012901 580.0 71.012802 280.0 72.992203 740.0 73.028503 936.0 75.007797 328.0 81.033699 212.0 83.012901 220.0 85.028503 405.0 87.007896 478.0 95.049301 266.0 97.028702 413.0 99.007797 366.0 99.043999 340.0 101.023499 294.0 109.028603 411.0 111.007797 246.0 111.044098 326.0 113.023399 260.0 113.059898 238.0 115.039101 248.0 116.927597 347.0 121.065102 247.0 123.044502 389.0 125.023499 277.0 125.060204 212.0 135.044601 226.0 137.059998 324.0 139.039307 260.0 149.059998 302.0 151.039703 233.0 151.075394 234.0 153.054901 335.0 160.840805 204.0 165.055405 205.0 167.070496 219.0 173.060394 225.0 175.076096 218.0 179.070999 256.0 187.076294 264.0 203.070694 211.0 205.087494 251.0 215.107605 251.0 217.086899 223.0 218.930801 445.0 218.957703 323.0 231.102203 226.0 257.118713 217.0 421.150391 260.0 497.171112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340417 PEPMASS=569.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340417 SCANS=18878 51.4347 18.0 56.1315 19.0 58.098999 23.0 59.012798 129.0 71.012802 163.0 73.065697 21.0 83.012802 101.0 87.007797 232.0 89.023399 154.0 94.433701 23.0 101.023399 149.0 101.0597 954.0 102.987396 20.0 113.0233 325.0 115.075401 999.0 119.033798 83.0 125.0233 62.0 129.018295 33.0 129.085999 36.0 129.091095 278.0 129.1866 26.0 131.033707 26.0 139.075104 58.0 141.018494 39.0 143.033905 180.0 143.070694 49.0 157.086304 81.0 161.044403 159.0 179.054993 112.0 217.108002 46.0 225.497604 24.0 238.315002 25.0 259.118713 65.0 305.087494 39.0 307.506805 26.0 323.097595 406.0 341.108002 588.0 361.184601 28.0 407.154907 64.0 421.171204 54.0 425.167206 176.0 434.583588 27.0 439.181488 844.0 443.074799 21.0 489.4953 23.0 523.239807 120.0 550.252075 23.0 569.245117 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340418 PEPMASS=330.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Noroxymorphone (delta mass: 43.9985 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:5315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340418 SCANS=18879 55.3297 13.0 59.013699 231.0 72.591301 15.0 74.786499 14.0 75.378403 14.0 81.162804 12.0 119.049698 19.0 133.562897 14.0 141.8134 15.0 152.6147 15.0 157.854904 14.0 181.805801 15.0 189.965195 15.0 211.737701 15.0 214.095703 70.0 224.0793 38.0 225.092606 131.0 226.095596 578.0 240.110901 42.0 242.126907 140.0 268.106903 78.0 285.112396 47.0 286.116913 999.0 312.096497 101.0 330.105804 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340419 PEPMASS=909.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 584.1738 Da; putative annotation: N/A; putative formula: C32H32N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200507_neg_1:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340419 SCANS=18880 80.9636 11.0 96.958603 26.0 183.0112 21.0 293.178314 23.0 323.190704 15.0 325.184296 999.0 326.18689 55.0 327.184509 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340420 PEPMASS=603.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-methylhirsutanonol (delta mass: 244.1152 Da; putative annotation: N/A; putative formula: C13H16N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:11157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340420 SCANS=18881 53.5858 74.0 54.401501 69.0 59.013199 999.0 59.142601 72.0 71.013298 267.0 73.028801 118.0 82.916 85.0 83.049896 590.0 84.467003 100.0 89.024101 139.0 91.912399 106.0 91.914902 179.0 101.0242 107.0 102.035698 95.0 104.913399 77.0 109.029503 216.0 111.045303 172.0 112.985703 241.0 113.024498 276.0 115.076302 88.0 120.295898 85.0 121.029503 573.0 125.0243 100.0 135.0448 130.0 137.915604 92.0 141.087296 95.0 147.045303 107.0 152.083893 125.0 153.091904 579.0 163.006897 89.0 169.014099 98.0 171.318695 91.0 172.287292 96.0 173.045395 163.0 203.056 121.0 205.087006 351.0 205.123596 255.0 219.102402 494.0 223.134003 114.0 235.575806 104.0 263.50351 99.0 327.12381 190.0 341.138794 893.0 364.371887 104.0 367.176697 208.0 402.579498 107.0 414.138885 106.0 427.196686 129.0 494.291901 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340421 PEPMASS=597.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 418.2202 Da; putative annotation: N/A; putative formula: C18H22N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:10500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340421 SCANS=18882 52.943298 101.0 59.0131 450.0 64.734596 88.0 65.229401 103.0 71.0131 736.0 71.658897 90.0 73.028801 165.0 85.028999 384.0 86.078003 110.0 87.5737 110.0 89.024002 479.0 99.008499 165.0 99.589699 104.0 101.024101 999.0 112.985497 870.0 113.0242 540.0 119.034897 211.0 119.129997 119.0 125.023903 202.0 127.541199 112.0 135.592407 105.0 143.034897 148.0 143.291 111.0 161.045502 303.0 177.0271 112.0 202.765793 114.0 205.460098 115.0 237.319397 115.0 258.8255 122.0 272.040497 122.0 278.879303 146.0 281.533112 112.0 300.999207 209.0 307.699585 131.0 352.841888 116.0 353.015686 116.0 551.271118 265.0 552.27417 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340422 PEPMASS=397.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 199.1211 Da; putative annotation: N/A; putative formula: C10H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:55:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340422 SCANS=18883 72.0457 13.0 73.0298 40.0 81.035202 10.0 82.030403 81.0 84.046097 10.0 85.030098 12.0 92.051498 12.0 94.030602 27.0 108.0467 212.0 110.062401 11.0 112.041702 60.0 112.078003 19.0 124.041 13.0 126.056702 12.0 135.082001 16.0 136.040497 239.0 137.097305 331.0 154.123199 31.0 155.107407 10.0 181.085205 68.0 198.0401 36.0 198.112198 999.0 199.0961 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340423 PEPMASS=266.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 114.043 Da; putative annotation: N/A; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340423 SCANS=18884 87.043602 92.0 91.028603 58.0 106.064796 214.0 109.039299 330.0 130.085907 11.0 132.044296 13.0 134.059799 999.0 135.018707 15.0 152.0457 18.0 156.065399 68.0 158.0961 12.0 178.0495 16.0 179.117996 91.0 204.116104 47.0 222.124298 522.0 238.108093 110.0 266.106812 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340424 PEPMASS=669.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 508.3314 Da; putative annotation: N/A; putative formula: C32H40N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:12627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340424 SCANS=18885 51.802101 120.0 51.805302 145.0 52.738899 138.0 56.050098 124.0 59.013199 362.0 61.3587 136.0 61.409599 125.0 63.803799 121.0 67.8088 140.0 71.013199 569.0 73.0289 273.0 75.760399 127.0 76.184303 154.0 85.029198 410.0 89.024002 412.0 94.159302 162.0 97.065697 206.0 101.0243 999.0 104.513298 155.0 112.985603 357.0 113.024399 500.0 116.970001 150.0 125.024597 186.0 137.771805 166.0 159.066299 354.0 161.045502 215.0 165.914597 160.0 171.686005 139.0 180.865906 188.0 182.925705 178.0 183.139404 323.0 191.259003 164.0 219.2509 208.0 288.282288 188.0 369.683014 170.0 428.12561 175.0 471.3461 837.0 472.352509 240.0 491.358307 503.0 492.361694 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340425 PEPMASS=281.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.9188 Da; putative annotation: N/A; putative formula: H-2N3O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD82_D_Solirubrobacter_sp_URHD0082______Run212:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340425 SCANS=18886 51.432899 51.0 54.9566 52.0 57.9743 999.0 59.012501 102.0 71.012497 378.0 73.028099 159.0 74.456902 65.0 85.027901 87.0 89.9599 55.0 89.969704 57.0 90.928902 67.0 92.154602 138.0 92.160103 232.0 94.978104 69.0 99.529198 56.0 101.0233 282.0 108.786102 62.0 113.023102 100.0 115.038696 73.0 116.2714 60.0 124.946701 68.0 146.606506 59.0 163.060394 425.0 168.6548 68.0 199.854797 67.0 237.994003 513.0 238.087906 70.0 282.078491 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340426 PEPMASS=1121.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 960.4937 Da; putative annotation: N/A; putative formula: C61H64N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340426 SCANS=18887 83.012802 57.0 85.028503 203.0 87.007698 40.0 89.023399 410.0 95.012901 89.0 97.028603 48.0 99.007797 27.0 101.023399 433.0 113.023499 641.0 119.034103 49.0 124.015701 141.0 125.023697 102.0 131.034103 94.0 142.026703 24.0 143.034195 109.0 149.0448 72.0 161.044907 999.0 179.055695 51.0 217.070801 15.0 220.976395 14.0 259.081207 14.0 287.078186 24.0 323.099091 69.0 385.309814 14.0 459.349792 24.0 460.351105 22.0 511.343597 30.0 523.343323 18.0 567.365417 13.0 568.373474 13.0 577.375488 14.0 585.382812 36.0 586.384216 42.0 587.388184 36.0 703.409424 18.0 709.417603 83.0 721.422974 31.0 739.427002 19.0 749.433716 17.0 751.423096 14.0 853.460876 88.0 871.471375 334.0 899.484497 13.0 911.491028 19.0 913.484314 67.0 917.504211 23.0 959.511414 13.0 1015.516113 70.0 1033.522705 73.0 1075.5448 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340427 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:31_b1t3_wt:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340427 SCANS=18888 58.8876 15.0 96.044502 164.0 114.366203 15.0 137.047195 60.0 138.044006 22.0 138.055206 241.0 150.091904 21.0 151.062897 128.0 152.070999 999.0 179.057907 27.0 194.081894 995.0 194.116699 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340428 PEPMASS=830.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 651.545 Da; putative annotation: N/A; putative formula: C40H69N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096858_n:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340428 SCANS=18889 55.540001 217.0 59.012299 765.0 71.012199 999.0 89.022797 770.0 101.022903 604.0 116.927101 496.0 119.033699 317.0 150.421799 213.0 179.055099 317.0 318.210388 288.0 353.268799 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340429 PEPMASS=159.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 25.9781 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097008_n:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340429 SCANS=18890 55.0173 20.0 57.0331 223.0 59.012402 560.0 61.9869 45.0 68.996803 16.0 69.033096 129.0 71.012299 149.0 71.048698 176.0 72.9916 77.0 73.028 50.0 74.023201 17.0 75.007301 90.0 78.957397 61.0 83.012398 236.0 85.028 477.0 87.007202 82.0 87.043503 58.0 88.038696 23.0 92.994301 19.0 95.012398 18.0 97.028 673.0 98.023399 17.0 98.954399 16.0 99.007301 314.0 101.0037 337.0 101.010399 16.0 101.022797 48.0 102.987297 127.0 111.007301 48.0 113.022903 103.0 115.002899 16.0 115.019897 27.0 115.038597 912.0 116.033699 29.0 116.042297 24.0 118.9403 33.0 127.002403 20.0 129.018005 82.0 130.9823 271.0 131.0336 44.0 131.983704 21.0 140.965103 19.0 141.018005 214.0 158.8992 26.0 158.923798 117.0 159.009598 999.0 159.0289 903.0 159.044495 26.0 159.065399 22.0 159.076096 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340430 PEPMASS=711.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 370.1147 Da; putative annotation: N/A; putative formula: C16H18N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC06:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340430 SCANS=18891 101.027199 343.0 143.036606 477.0 161.044693 984.0 161.046799 373.0 161.046799 459.0 161.046799 495.0 161.046799 620.0 161.048798 325.0 179.049194 577.0 205.974503 392.0 221.067001 644.0 221.067001 787.0 281.079987 315.0 281.085388 490.0 281.090698 522.0 281.093414 319.0 282.085297 334.0 323.0979 477.0 323.106506 540.0 341.108093 364.0 341.108093 464.0 341.108093 517.0 341.110992 361.0 341.110992 364.0 341.110992 872.0 341.113892 395.0 341.113892 404.0 341.116913 522.0 341.116913 540.0 342.091888 504.0 342.118408 334.0 383.118011 337.0 383.124207 386.0 384.983307 315.0 425.129089 361.0 443.142609 377.0 443.149292 352.0 443.149292 999.0 503.164703 558.0 503.168304 319.0 503.168304 343.0 504.166809 325.0 504.17041 328.0 545.153198 499.0 545.160583 486.0 546.088623 355.0 587.186523 751.0 587.19812 328.0 588.18811 504.0 606.197693 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340431 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 174.1413 Da; putative annotation: N/A; putative formula: C13H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_083:scan:3639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340431 SCANS=18892 57.034199 872.0 59.0135 999.0 71.013397 308.0 71.049599 272.0 72.992996 435.0 73.028999 559.0 83.0495 184.0 85.029297 363.0 85.065399 174.0 87.0084 644.0 87.045197 195.0 96.959297 261.0 97.065498 287.0 99.044701 269.0 101.025101 136.0 109.065002 294.0 111.045799 250.0 111.080498 221.0 111.384201 133.0 113.023399 207.0 113.096497 135.0 123.045097 159.0 125.0597 160.0 125.096901 196.0 127.040703 146.0 127.076401 202.0 135.081802 180.0 137.096298 219.0 139.0755 209.0 139.1129 160.0 151.111694 173.0 153.091904 306.0 175.113907 175.0 177.130402 236.0 179.108597 159.0 191.145096 209.0 203.107498 232.0 203.147598 243.0 207.138702 176.0 217.161606 349.0 235.170105 264.0 261.188812 229.0 279.198212 449.0 305.201385 158.0 323.189514 306.0 367.166504 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340432 PEPMASS=452.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MMV020321 (delta mass: 67.8291 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE15:scan:5020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340432 SCANS=18893 112.985497 170.0 180.973099 140.0 248.960495 290.0 249.111404 16.0 316.947815 48.0 317.098206 999.0 385.085785 846.0 453.072205 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340433 PEPMASS=545.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine diphosphate CollisionEnergy:102040 (delta mass: 119.9632 Da; putative annotation: N/A; putative formula: CN2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06302018-3:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340433 SCANS=18894 78.960503 500.0 116.925499 250.0 128.037003 250.0 134.049805 250.0 135.945908 250.0 158.919601 500.0 161.155502 250.0 176.945297 250.0 206.968399 250.0 211.009094 250.0 258.146393 250.0 272.969208 250.0 281.946808 250.0 286.093506 250.0 293.002014 250.0 294.950409 250.0 312.961792 250.0 314.993011 250.0 328.038513 250.0 331.787201 250.0 346.028015 250.0 348.039795 250.0 364.759186 250.0 391.757599 250.0 408.01709 500.0 426.016296 999.0 429.125092 250.0 430.008698 250.0 433.528687 250.0 444.722412 250.0 447.991211 500.0 448.361786 250.0 453.854706 250.0 510.865509 250.0 545.758179 250.0 545.982422 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340434 PEPMASS=645.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 496.2293 Da; putative annotation: N/A; putative formula: C30H40S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098407_n:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340434 SCANS=18895 50.389702 117.0 54.936798 126.0 58.529701 133.0 59.012199 525.0 63.837299 121.0 68.550102 134.0 69.032799 139.0 71.012199 512.0 73.027702 190.0 75.920197 143.0 80.0466 152.0 89.022903 761.0 99.007301 263.0 101.023003 190.0 121.0644 140.0 125.023102 420.0 141.090698 550.0 149.044403 216.0 155.033798 320.0 185.081207 727.0 233.066498 312.0 246.781799 173.0 293.088196 999.0 525.154175 193.0 551.751526 177.0 568.663818 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340435 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:5296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340435 SCANS=18896 50.730202 16.0 57.0331 27.0 59.012501 24.0 67.524803 15.0 69.714203 85.0 71.012299 81.0 74.023201 64.0 81.033798 17.0 87.007301 57.0 89.023102 554.0 96.780998 28.0 99.080101 30.0 127.111198 51.0 139.110992 46.0 155.165894 19.0 157.121399 80.0 171.101105 74.0 172.917099 15.0 176.454193 20.0 201.111893 20.0 229.142899 39.0 231.781799 17.0 285.186493 34.0 293.212585 20.0 311.22229 64.0 329.233307 193.0 332.407501 19.0 371.260406 49.0 383.246613 96.0 401.157196 46.0 401.196411 45.0 401.252991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340436 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 54.0104 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E12_NEG:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340436 SCANS=18897 59.012501 500.0 65.067497 28.0 71.012398 226.0 71.276604 59.0 78.957603 33.0 84.817703 28.0 85.028198 182.0 89.023102 100.0 99.008202 27.0 101.023003 82.0 103.038696 181.0 103.5737 30.0 104.195297 29.0 109.027702 69.0 113.022598 38.0 119.033096 36.0 121.802803 29.0 125.819199 30.0 135.358597 27.0 138.995407 27.0 265.092804 999.0 265.121704 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340437 PEPMASS=263.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:198_p3_24h_VM_UR_Claudia_r1_DDA_NEG:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340437 SCANS=18898 68.953003 11.0 71.013901 11.0 83.014 12.0 85.029602 319.0 95.014 120.0 97.029602 13.0 99.008904 26.0 112.016502 16.0 113.024498 426.0 115.003899 10.0 129.019394 243.0 129.092102 16.0 145.061798 26.0 157.014099 280.0 175.024597 29.0 187.097107 20.0 201.113007 170.0 203.092194 115.0 245.102798 999.0 263.11319 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340438 PEPMASS=906.807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 727.7509 Da; putative annotation: N/A; putative formula: C46H93N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1876:ESTD_10000_LILY_fiaDIA_posneg_1:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340438 SCANS=18899 63.978199 144.0 64.637001 158.0 65.360497 167.0 66.911301 146.0 71.013802 385.0 73.695602 174.0 89.024399 889.0 101.0243 974.0 107.530899 167.0 113.024498 516.0 119.034897 328.0 137.658798 151.0 140.261398 160.0 143.035095 323.0 161.045593 234.0 162.257004 186.0 167.882202 179.0 226.325104 157.0 255.2332 999.0 283.7854 155.0 310.769714 174.0 535.063782 194.0 536.502319 298.0 873.67981 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340439 PEPMASS=379.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 37.9749 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_73NEG:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340439 SCANS=18900 53.743401 68.0 71.013901 143.0 75.825996 84.0 83.335602 77.0 89.024498 241.0 92.928299 141.0 94.9254 97.0 96.685501 84.0 101.024597 305.0 112.153801 87.0 113.024597 252.0 156.950302 99.0 161.046295 249.0 179.0569 311.0 221.067505 265.0 258.972992 113.0 262.257996 77.0 264.273804 104.0 283.193909 100.0 311.211212 83.0 341.110596 562.0 343.125488 130.0 356.482391 91.0 379.0849 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340440 PEPMASS=192.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 31.8342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:5439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340440 SCANS=18901 55.550701 65.0 59.0121 900.0 59.148701 58.0 69.0326 78.0 71.012001 383.0 72.736099 64.0 72.991402 151.0 73.027702 367.0 83.012299 87.0 85.027603 475.0 87.006798 498.0 95.011902 93.0 97.027496 163.0 98.639297 79.0 99.007103 172.0 99.965797 64.0 101.022697 566.0 113.022797 274.0 115.905403 82.0 118.807999 65.0 125.0224 104.0 141.017899 85.0 148.889297 999.0 161.043793 734.0 168.347702 70.0 192.878693 172.0 193.070496 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340441 PEPMASS=627.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 478.3669 Da; putative annotation: N/A; putative formula: C30H54S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098379_n:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340441 SCANS=18902 55.186901 335.0 59.012299 999.0 59.9841 359.0 62.0779 386.0 65.657204 381.0 71.012299 623.0 72.9356 364.0 74.051399 372.0 75.006897 420.0 89.022797 795.0 95.4272 368.0 101.022499 534.0 102.992599 380.0 109.575401 476.0 109.588898 380.0 118.607399 380.0 121.028 612.0 125.096001 504.0 131.033905 397.0 344.953186 441.0 627.410217 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340442 PEPMASS=873.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 208.0483 Da; putative annotation: N/A; putative formula: C9H8N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_11:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340442 SCANS=18903 129.727203 341.0 161.045593 682.0 179.054306 269.0 324.102997 385.0 340.960907 228.0 341.107605 474.0 341.894409 232.0 342.105988 593.0 343.197113 170.0 383.117889 147.0 383.121002 938.0 425.129486 327.0 443.137085 644.0 503.157104 999.0 503.164215 211.0 504.162598 95.0 504.169708 440.0 545.161072 576.0 545.164795 378.0 545.17218 740.0 545.175903 539.0 545.732483 256.0 546.174316 699.0 587.176697 488.0 587.176697 603.0 587.180603 389.0 587.180603 426.0 587.180603 498.0 587.192078 430.0 588.185791 266.0 588.239807 266.0 589.218872 433.0 605.183899 426.0 607.868103 201.0 665.21051 293.0 666.210693 293.0 666.300903 232.0 671.910583 113.0 707.220276 699.0 707.224487 528.0 707.224487 634.0 707.228699 593.0 708.217773 375.0 708.230408 307.0 708.327698 460.0 708.395386 355.0 737.222107 300.0 740.897827 109.0 749.228577 426.0 806.135376 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340443 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 108.0215 Da; putative annotation: Pyrogallol - 40.0 eV; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340443 SCANS=18904 50.444401 26.0 54.895802 23.0 58.2892 28.0 59.012501 115.0 60.102402 22.0 71.012398 69.0 72.991798 24.0 75.007698 51.0 83.430298 30.0 85.027901 166.0 89.023102 31.0 95.012497 57.0 96.959099 40.0 99.007301 66.0 113.023003 159.0 123.007401 82.0 124.015198 38.0 124.039497 40.0 125.023003 853.0 125.042603 29.0 130.664307 24.0 131.222595 28.0 138.019699 36.0 138.029694 270.0 153.786194 25.0 157.848907 34.0 168.499802 30.0 178.050293 66.0 181.019806 48.0 181.035904 999.0 301.057007 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340444 PEPMASS=279.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosaminic acid (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3H:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340444 SCANS=18905 56.306599 45.0 63.022499 51.0 63.881901 46.0 70.007896 60.0 74.024498 466.0 78.048203 45.0 80.160896 49.0 82.585602 48.0 86.024101 139.0 98.024101 215.0 119.682602 52.0 128.034805 86.0 141.016296 159.0 172.022903 58.0 173.455902 119.0 183.001907 191.0 194.066696 999.0 241.981903 56.0 259.831787 52.0 276.733093 54.0 279.043396 55.0 279.232697 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340445 PEPMASS=377.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 198.2288 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340445 SCANS=18906 55.030701 15.0 59.013599 134.0 61.339901 14.0 63.903599 19.0 64.040497 17.0 71.013702 147.0 73.029297 155.0 79.274902 15.0 83.013496 48.0 83.601601 19.0 87.0084 22.0 89.0243 388.0 92.061501 40.0 92.066498 18.0 95.013802 21.0 97.029404 168.0 101.0243 451.0 113.024101 103.0 115.040001 40.0 119.034798 86.0 125.024498 21.0 131.034897 25.0 143.034897 213.0 153.382095 17.0 161.045395 999.0 177.189606 20.0 179.056107 774.0 179.068893 18.0 221.066299 31.0 263.077301 49.0 280.944214 18.0 293.785187 21.0 377.085693 676.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340446 PEPMASS=376.883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 197.8266 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340446 SCANS=18907 57.291 15.0 59.013599 88.0 59.184502 14.0 61.286098 17.0 67.762001 18.0 68.559402 16.0 69.608002 15.0 71.013702 157.0 73.029297 160.0 76.8433 16.0 83.013603 40.0 88.5084 19.0 89.0243 339.0 92.063797 17.0 97.029503 158.0 101.0243 476.0 113.0243 94.0 115.039803 76.0 119.0345 76.0 125.0242 22.0 131.034302 19.0 143.034805 252.0 149.045395 26.0 151.840393 16.0 161.045395 999.0 161.059097 37.0 179.056 756.0 221.065796 32.0 263.076904 23.0 334.593201 19.0 377.085602 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340447 PEPMASS=737.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 648.3731 Da; putative annotation: N/A; putative formula: C43H53O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340447 SCANS=18908 56.8797 20.0 58.004501 27.0 59.009899 33.0 59.012501 417.0 63.752499 22.0 71.008698 33.0 71.012497 489.0 72.991798 29.0 77.200897 23.0 85.028 47.0 87.0438 360.0 89.023102 999.0 101.022903 53.0 101.059502 282.0 110.931999 30.0 113.023201 152.0 131.033997 330.0 149.044601 568.0 200.914703 22.0 225.185898 327.0 232.694595 27.0 264.907104 21.0 333.155792 84.0 541.337524 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340448 PEPMASS=943.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 762.3844 Da; putative annotation: N/A; putative formula: C34H54N10O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340448 SCANS=18909 68.734001 49.0 71.012604 201.0 73.028099 136.0 81.536003 17.0 83.012398 45.0 84.333099 18.0 85.028099 48.0 86.099602 17.0 87.007698 19.0 89.023102 215.0 95.673401 15.0 97.028099 59.0 101.023102 677.0 103.038696 48.0 113.0233 102.0 115.038696 36.0 119.033699 106.0 127.038696 53.0 131.033997 71.0 143.033798 188.0 145.049606 114.0 149.044296 43.0 161.044495 276.0 161.057098 25.0 163.060104 211.0 179.054306 20.0 191.055603 151.0 205.071106 177.0 233.066193 23.0 247.082596 160.0 337.113098 92.0 349.461609 17.0 379.121002 25.0 512.630981 18.0 592.026611 22.0 747.395081 60.0 765.409485 61.0 867.438171 49.0 879.438599 325.0 897.450623 999.0 943.460876 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340449 PEPMASS=438.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 277.1533 Da; putative annotation: N/A; putative formula: C13H27NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D8:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340449 SCANS=18910 52.084301 121.0 71.013298 355.0 73.0289 194.0 74.825699 175.0 85.029404 163.0 85.170502 155.0 101.024597 381.0 113.024597 394.0 119.885803 133.0 120.285004 139.0 130.421799 151.0 161.0457 248.0 166.251007 164.0 181.050797 187.0 195.067001 229.0 227.403793 166.0 263.149689 999.0 395.192108 834.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340450 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 228.116 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340450 SCANS=18911 57.033699 291.0 59.012901 731.0 71.012901 320.0 71.049698 263.0 72.992203 801.0 73.028397 999.0 75.007896 532.0 81.033699 345.0 83.012901 341.0 85.028603 345.0 87.007896 690.0 87.044502 266.0 89.023598 225.0 95.049202 230.0 97.028503 483.0 99.007896 576.0 99.044403 303.0 101.023598 458.0 107.049202 254.0 109.028702 312.0 109.065002 242.0 111.007896 249.0 111.044502 453.0 113.023598 302.0 115.039703 281.0 116.927696 592.0 121.064796 239.0 123.044502 311.0 125.023499 328.0 125.060303 265.0 127.039497 270.0 137.060303 417.0 139.039398 393.0 141.054901 280.0 149.059799 236.0 151.075195 421.0 153.054993 311.0 157.050293 213.0 160.841705 447.0 161.061203 206.0 162.839096 442.0 163.039795 225.0 165.055206 238.0 183.064407 211.0 189.091095 224.0 191.069397 235.0 215.071304 249.0 225.917099 408.0 227.109894 239.0 569.21991 687.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340451 PEPMASS=681.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 340.1048 Da; putative annotation: N/A; putative formula: C12H17N6O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340451 SCANS=18912 73.027199 125.0 81.037102 107.0 87.009697 125.0 87.997002 107.0 97.027901 250.0 101.020401 250.0 107.032898 107.0 113.018799 107.0 119.028 125.0 131.030396 125.0 133.014893 107.0 141.020493 125.0 143.030304 250.0 147.022705 107.0 149.042099 125.0 159.026398 624.0 161.046097 999.0 162.083893 107.0 168.977997 107.0 177.044495 250.0 178.904297 107.0 179.054703 624.0 189.038605 107.0 218.990005 107.0 261.053986 107.0 303.06839 107.0 309.07251 107.0 314.068512 107.0 321.048187 125.0 323.118896 107.0 333.061615 125.0 339.090302 375.0 339.206787 107.0 341.111908 125.0 342.101501 107.0 431.968994 107.0 483.045197 107.0 497.025909 107.0 501.053802 107.0 521.132629 107.0 524.995972 107.0 574.964417 125.0 590.0 107.0 596.970703 107.0 603.081116 107.0 632.22229 107.0 656.144775 107.0 670.980103 107.0 680.947815 107.0 681.116516 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340452 PEPMASS=521.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 180.0356 Da; putative annotation: N/A; putative formula: C8H8N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340452 SCANS=18913 59.012501 172.0 71.012497 99.0 72.991699 514.0 89.023102 168.0 101.023102 78.0 108.020103 49.0 109.028099 133.0 113.022903 65.0 119.0336 30.0 121.028397 27.0 123.0439 202.0 133.028198 46.0 134.036102 40.0 135.0439 999.0 136.0466 26.0 137.023193 34.0 145.028107 73.0 149.022903 28.0 152.010605 96.0 161.023193 212.0 161.035797 24.0 167.033905 144.0 172.052002 26.0 173.059601 36.0 175.039093 50.0 178.026398 25.0 179.034103 540.0 179.050003 23.0 193.049805 51.0 197.044601 497.0 217.050507 45.0 227.070908 24.0 240.042404 31.0 241.049698 26.0 253.050095 48.0 254.058105 50.0 255.065796 169.0 257.0448 31.0 267.031006 23.0 269.045288 37.0 285.113708 63.0 297.039886 55.0 297.112701 219.0 298.048004 188.0 299.055908 44.0 323.019409 34.0 323.092285 52.0 341.065308 25.0 341.102905 257.0 359.150696 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340453 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cellobiose (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340453 SCANS=18914 56.060101 227.0 57.0336 432.0 59.012901 818.0 69.0336 393.0 71.013 630.0 72.992302 885.0 73.028503 939.0 75.007896 762.0 81.262001 203.0 83.0494 338.0 85.028603 607.0 87.007896 770.0 87.044098 333.0 89.023598 236.0 95.0495 308.0 97.028397 422.0 98.024101 209.0 99.044296 652.0 101.023499 486.0 110.548599 235.0 111.007698 279.0 111.043999 324.0 113.0243 487.0 113.059303 273.0 115.039001 410.0 121.0644 252.0 123.044601 470.0 123.080597 337.0 125.023499 343.0 125.060303 320.0 127.039597 301.0 131.035004 261.0 137.059998 477.0 139.038895 406.0 149.059006 223.0 151.039307 274.0 181.086502 313.0 219.648697 561.0 219.6754 822.0 221.080902 227.0 230.062302 209.0 303.160889 240.0 399.162689 313.0 409.151398 353.0 427.158203 432.0 445.111908 320.0 445.17511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340454 PEPMASS=281.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 104.0495 Da; putative annotation: N/A; putative formula: C3H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:15_Lab_33_A45M_Neg_MS2_2_28_07_2021:scan:58 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340454 SCANS=18915 52.3531 200.0 57.033901 200.0 57.034599 200.0 57.036201 200.0 59.012699 200.0 59.014301 400.0 59.0182 200.0 59.019798 200.0 59.023701 200.0 65.039101 200.0 71.0131 200.0 73.029099 200.0 79.9627 200.0 80.964996 200.0 80.965897 200.0 80.976898 200.0 81.037498 200.0 83.013397 200.0 83.016098 200.0 83.055199 200.0 85.0271 200.0 85.030899 200.0 85.0327 200.0 87.005997 200.0 87.007896 799.0 87.009804 999.0 87.010696 999.0 87.015503 200.0 87.016403 200.0 87.053596 200.0 87.365196 200.0 87.375603 200.0 92.931503 200.0 96.961098 200.0 96.965202 200.0 96.9702 200.0 96.973198 200.0 97.023399 200.0 99.047096 200.0 101.023003 200.0 103.045303 200.0 110.974403 200.0 110.9991 200.0 111.006699 200.0 111.007698 200.0 111.045403 200.0 115.065102 200.0 129.020706 400.0 281.033905 400.0 281.090393 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340455 PEPMASS=432.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 264.1175 Da; putative annotation: N/A; putative formula: C17H17N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340455 SCANS=18916 59.013599 194.0 89.003899 45.0 108.044601 75.0 113.0355 26.0 119.020203 26.0 122.0597 80.0 129.056305 109.0 138.059692 57.0 139.087906 85.0 142.0867 57.0 150.055206 777.0 166.047897 124.0 168.067596 999.0 209.127197 104.0 210.135803 244.0 212.105103 281.0 313.053711 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340456 PEPMASS=845.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 652.3614 Da; putative annotation: N/A; putative formula: C38H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340456 SCANS=18917 59.012699 552.0 59.341702 304.0 61.985298 328.0 62.004799 350.0 70.159599 366.0 70.171402 378.0 70.260803 358.0 71.012802 680.0 71.459297 367.0 72.991997 474.0 73.028397 359.0 73.270699 376.0 73.339203 380.0 85.028198 713.0 95.1735 400.0 113.023598 967.0 113.567902 343.0 115.832001 353.0 116.358498 393.0 118.356598 395.0 128.009903 379.0 133.167007 387.0 154.995605 540.0 193.034897 849.0 209.900696 999.0 209.910202 444.0 257.312988 340.0 263.345703 385.0 286.44519 360.0 303.502502 657.0 307.004395 377.0 320.145813 518.0 575.20813 405.0 845.394775 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340457 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 80.0269 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340457 SCANS=18918 59.012501 622.0 60.556499 139.0 67.8181 113.0 71.012398 525.0 72.9916 139.0 75.007301 267.0 85.028 598.0 87.007301 217.0 89.023003 167.0 97.028 999.0 97.092903 146.0 99.007401 440.0 103.002602 136.0 111.267403 119.0 113.023003 441.0 117.018097 150.0 123.006897 136.0 125.022598 205.0 133.212708 122.0 204.981995 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340458 PEPMASS=485.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 265.1152 Da; putative annotation: N/A; putative formula: C14H21NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340458 SCANS=18919 50.793201 13.0 57.006001 14.0 59.013599 222.0 71.013702 107.0 79.4683 18.0 89.0243 364.0 100.040298 83.0 101.0243 118.0 103.0401 70.0 115.621101 16.0 119.035004 78.0 127.039803 18.0 145.050705 42.0 160.459396 19.0 163.061096 132.0 196.698593 20.0 264.108795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340459 PEPMASS=573.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 232.1244 Da; putative annotation: N/A; putative formula: C10H20N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340459 SCANS=18920 54.862598 46.0 59.012901 75.0 63.961498 49.0 67.682198 43.0 71.013 58.0 85.028603 50.0 87.008003 167.0 89.023499 115.0 92.541199 46.0 93.8936 44.0 99.125504 45.0 101.023499 106.0 113.023598 208.0 115.075699 824.0 129.091293 111.0 143.034302 105.0 157.086197 49.0 161.044998 146.0 179.056107 83.0 217.108002 64.0 245.252304 45.0 296.451508 47.0 303.511292 230.0 323.0979 306.0 341.108887 474.0 393.359192 54.0 421.173187 82.0 439.182312 999.0 483.227509 54.0 537.257324 102.0 573.232178 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340460 PEPMASS=505.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340460 SCANS=18921 51.6665 22.0 51.819302 21.0 54.489399 23.0 55.017399 25.0 56.141998 40.0 57.033298 74.0 59.012402 331.0 69.033302 37.0 71.012398 459.0 72.9916 175.0 74.385002 26.0 75.007202 673.0 75.011398 43.0 85.028 648.0 87.007301 233.0 89.022903 73.0 95.012299 57.0 99.007401 139.0 101.023201 34.0 104.445801 28.0 106.532898 26.0 113.023102 502.0 115.002296 47.0 116.010101 81.0 117.017502 53.0 129.018204 39.0 157.013199 56.0 161.410599 29.0 175.0242 47.0 182.308502 26.0 183.138596 43.0 211.132904 319.0 229.144608 96.0 229.627502 31.0 231.223999 30.0 293.212311 62.0 311.223114 45.0 329.233704 328.0 505.265991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340461 PEPMASS=367.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 40.0524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_1:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340461 SCANS=18922 78.917198 33.0 79.955597 15.0 80.9151 13.0 83.0485 31.0 85.027802 32.0 95.0485 13.0 96.958397 462.0 97.027802 21.0 109.064301 35.0 113.059097 11.0 115.038399 25.0 121.1007 11.0 123.080101 22.0 127.0382 11.0 127.074997 11.0 137.095398 13.0 145.049301 36.0 147.116806 25.0 149.095901 17.0 151.074707 16.0 153.090897 17.0 155.070007 11.0 159.116196 12.0 161.131699 11.0 167.106506 16.0 177.126999 11.0 181.085907 12.0 193.053101 12.0 193.122406 11.0 199.1483 12.0 201.075897 28.0 216.988602 12.0 217.1064 16.0 225.112595 11.0 305.175812 14.0 323.186798 24.0 327.164795 999.0 327.666412 204.0 329.233795 14.0 349.202515 23.0 367.134094 39.0 367.174988 42.0 367.213806 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340462 PEPMASS=899.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 574.0867 Da; putative annotation: N/A; putative formula: C29H22N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200510_neg_1:scan:3103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340462 SCANS=18923 80.9636 18.0 183.011307 18.0 293.178894 11.0 325.184296 999.0 326.187103 93.0 327.182892 71.0 421.225189 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340463 PEPMASS=241.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 108.0322 Da; putative annotation: N/A; putative formula: C5H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d-14:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340463 SCANS=18924 65.013199 496.0 66.0084 357.0 66.393997 96.0 81.044502 131.0 82.039703 347.0 90.008598 180.0 92.0242 215.0 106.039803 999.0 107.0354 193.0 120.055901 183.0 121.050903 164.0 130.039902 236.0 131.035507 146.0 132.055801 212.0 133.050797 281.0 138.174301 101.0 143.036102 113.0 146.071701 156.0 147.066696 288.0 149.046494 124.0 154.039993 110.0 154.991699 131.0 157.051102 177.0 158.057404 129.0 158.070999 107.0 159.030594 114.0 159.066696 186.0 171.0672 211.0 172.050095 121.0 172.061707 538.0 172.086105 98.0 173.083206 212.0 175.061798 189.0 187.061493 124.0 190.016205 126.0 192.990402 118.0 198.077896 106.0 199.081802 220.0 199.098495 175.0 200.093994 248.0 213.0896 262.0 214.015503 103.0 214.072205 147.0 214.091202 126.0 214.110199 200.0 215.036102 193.0 220.983597 166.0 241.026596 751.0 241.085602 259.0 241.121399 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340464 PEPMASS=633.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_71:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340464 SCANS=18925 101.025703 476.0 119.038803 480.0 128.957993 392.0 128.959793 487.0 143.034698 487.0 161.046799 591.0 161.048798 424.0 161.048798 464.0 161.048798 503.0 179.042801 523.0 179.0513 360.0 179.055603 999.0 179.059799 564.0 221.067001 496.0 221.067001 720.0 263.070709 376.0 263.081085 455.0 281.080109 387.0 281.085388 455.0 281.09079 584.0 281.0961 528.0 282.093414 492.0 341.110992 763.0 341.114014 795.0 342.112488 492.0 344.037415 512.0 383.11499 428.0 383.118103 539.0 383.121185 344.0 383.121185 528.0 383.121185 899.0 384.117096 555.0 384.120209 408.0 425.07019 507.0 425.125885 449.0 425.132385 344.0 425.132385 487.0 426.073303 392.0 444.130005 548.0 467.066406 381.0 467.069794 408.0 467.080109 449.0 467.080109 516.0 467.087006 403.0 468.076599 356.0 468.083496 381.0 468.083496 503.0 469.087891 512.0 521.286011 464.0 566.127991 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340465 PEPMASS=219.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 60.02 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:7920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340465 SCANS=18926 89.0242 56.0 103.055298 20.0 117.036903 107.0 126.971199 67.0 128.986694 22.0 131.052002 79.0 133.064301 68.0 137.025208 69.0 145.024597 48.0 145.033005 143.0 158.036896 174.0 159.044495 993.0 160.054993 636.0 170.962708 465.0 204.042801 999.0 219.072098 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340466 PEPMASS=497.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 286.0478 Da; putative annotation: N/A; putative formula: C15H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:7058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340466 SCANS=18927 55.006802 33.0 58.177502 33.0 59.0131 307.0 62.290798 32.0 68.019302 29.0 71.013298 185.0 84.633102 32.0 89.023903 315.0 94.8265 36.0 95.013802 31.0 101.024101 199.0 101.821899 34.0 103.687202 29.0 109.029297 46.0 109.758797 32.0 113.024498 78.0 119.035004 101.0 120.0382 32.0 123.008698 79.0 125.024399 111.0 137.0289 34.0 143.035599 33.0 161.045395 33.0 161.433594 32.0 166.203094 32.0 168.005997 36.0 169.014297 295.0 170.735703 35.0 179.055893 43.0 183.030106 53.0 191.0354 46.0 196.729507 41.0 203.034805 42.0 211.076294 452.0 212.080002 66.0 215.0354 43.0 229.086899 999.0 230.090607 205.0 231.029999 43.0 245.010696 35.0 255.066498 98.0 275.020111 127.0 300.99939 184.0 312.193298 43.0 343.641602 36.0 362.028809 41.0 391.031311 146.0 443.876495 38.0 488.935089 39.0 489.427307 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340467 PEPMASS=624.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 404.1472 Da; putative annotation: N/A; putative formula: C21H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A1:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340467 SCANS=18928 59.013199 916.0 67.084999 175.0 71.013298 619.0 83.013702 261.0 85.029099 289.0 87.286499 163.0 89.024101 702.0 95.102699 168.0 100.033302 183.0 101.024002 885.0 104.241203 191.0 110.342499 187.0 138.032501 607.0 153.055801 999.0 198.462097 197.0 202.063004 264.0 233.083405 265.0 373.131012 294.0 419.172302 666.0 455.427795 240.0 500.458313 201.0 517.590271 222.0 521.06842 208.0 521.939514 190.0 581.221313 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340468 PEPMASS=799.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 606.4179 Da; putative annotation: N/A; putative formula: C33H58N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340468 SCANS=18929 59.012402 86.0 71.012497 115.0 72.991699 107.0 75.007202 253.0 85.027901 131.0 87.007599 23.0 89.0233 74.0 92.658401 70.0 92.663498 28.0 99.007797 273.0 101.023499 18.0 103.002197 80.0 113.0233 543.0 115.001999 18.0 124.650803 16.0 127.033798 17.0 127.949898 15.0 129.017593 24.0 131.033997 24.0 139.002106 22.0 157.012894 65.0 175.023697 138.0 193.036102 259.0 235.649002 17.0 276.603302 18.0 291.031708 21.0 311.17041 40.0 350.284088 18.0 351.012695 34.0 351.056488 999.0 377.064789 17.0 387.252502 18.0 389.269592 23.0 399.163605 16.0 408.624115 17.0 446.377014 31.0 447.390015 170.0 476.653595 20.0 515.071228 18.0 517.139587 17.0 623.412415 76.0 781.073181 25.0 799.465698 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340469 PEPMASS=232.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 17.0267 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:2406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340469 SCANS=18930 72.007599 214.0 74.023399 58.0 80.963997 61.0 82.959702 53.0 86.023102 752.0 92.049004 317.0 99.924103 13.0 115.9198 24.0 116.049004 469.0 142.065704 133.0 143.059998 13.0 144.081497 48.0 145.075607 105.0 154.065796 38.0 156.067398 13.0 169.076401 62.0 171.091995 999.0 188.118698 26.0 203.083099 91.0 215.082397 316.0 232.107193 91.0 232.127808 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340470 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 242.1677 Da; putative annotation: N/A; putative formula: C10H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_neg_1:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340470 SCANS=18931 57.033501 476.0 59.012901 999.0 63.961601 220.0 71.013 398.0 71.049301 330.0 72.992203 494.0 73.028503 403.0 79.956398 239.0 80.916 254.0 80.964104 701.0 83.0494 446.0 85.028603 380.0 87.007896 548.0 87.044502 286.0 96.959297 375.0 97.028603 353.0 97.065002 349.0 99.007797 224.0 99.044197 249.0 109.065002 278.0 111.044701 302.0 111.080704 279.0 113.023697 332.0 113.059998 282.0 115.039299 261.0 121.065201 274.0 123.080299 251.0 125.060303 440.0 137.060699 349.0 137.096695 236.0 139.076004 324.0 151.076096 342.0 153.0914 217.0 163.112198 257.0 191.107193 224.0 219.784195 402.0 233.155701 237.0 259.171295 215.0 285.185608 268.0 303.162292 218.0 303.197998 235.0 311.201294 213.0 329.174896 269.0 329.214508 232.0 347.185303 239.0 347.22641 227.0 373.200897 235.0 391.215393 573.0 435.194397 808.0 435.24469 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340471 PEPMASS=233.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-51_NEG:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340471 SCANS=18932 104.035004 92.0 115.003502 10.0 117.036598 39.0 127.087402 17.0 128.035507 999.0 146.045807 122.0 153.066696 23.0 171.0784 92.0 173.056107 26.0 188.112396 18.0 197.0578 73.0 203.066498 268.0 206.265594 14.0 215.0672 647.0 233.157196 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340472 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 158.0738 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340472 SCANS=18933 57.033401 616.0 59.0126 999.0 71.012497 330.0 72.992104 506.0 73.028 393.0 83.0495 269.0 85.028801 444.0 87.007103 640.0 87.044403 319.0 92.718803 240.0 96.9599 258.0 97.028198 362.0 99.007301 278.0 99.043098 247.0 101.022797 268.0 111.0438 370.0 113.021797 224.0 116.927002 291.0 122.060501 203.0 125.059097 223.0 125.941803 223.0 135.080002 318.0 150.654205 211.0 151.074493 285.0 163.075699 357.0 175.068604 219.0 201.125198 329.0 351.144714 236.0 395.137787 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340473 PEPMASS=361.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 19.9815 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340473 SCANS=18934 51.517399 164.0 53.604198 118.0 55.348598 135.0 59.012501 999.0 62.997501 150.0 70.647598 228.0 70.650803 163.0 71.012604 417.0 78.957603 561.0 89.022903 259.0 91.0075 128.0 96.777802 163.0 96.958801 157.0 101.022903 351.0 106.025703 142.0 111.460403 141.0 123.0439 209.0 137.023499 162.0 143.759796 127.0 145.260696 143.0 151.038498 622.0 163.060104 552.0 323.099304 233.0 325.114685 137.0 361.045593 314.0 361.081787 926.0 361.121185 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340474 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C2_Mango_Mango1:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340474 SCANS=18935 57.034 77.0 59.013401 28.0 71.0495 128.0 73.028503 28.0 80.026199 26.0 81.033798 62.0 83.0495 39.0 93.034203 134.0 95.0504 616.0 97.065804 111.0 107.0504 103.0 109.0662 179.0 111.045097 114.0 121.029503 62.0 121.066101 45.0 122.036903 30.0 123.045898 49.0 123.082199 107.0 125.097198 644.0 135.044495 85.0 136.053101 30.0 137.061295 40.0 149.060303 108.0 151.076004 999.0 161.096695 34.0 167.070602 49.0 167.107101 30.0 171.103195 158.0 177.127808 32.0 178.063904 53.0 185.118103 206.0 204.990097 26.0 205.123596 57.0 216.989594 39.0 219.139694 40.0 221.119003 44.0 223.135101 99.0 235.136093 30.0 237.113403 38.0 240.990295 48.0 247.134796 45.0 249.077698 40.0 259.168915 27.0 260.999298 28.0 263.128296 34.0 265.144104 260.0 277.182495 30.0 303.160614 110.0 321.169189 210.0 321.207306 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340475 PEPMASS=651.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclocurcumin (delta mass: 284.038 Da; putative annotation: N/A; putative formula: C8H12O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run214:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340475 SCANS=18936 113.060898 65.0 131.071396 607.0 131.076996 13.0 131.0802 11.0 173.081894 934.0 173.095505 14.0 173.4991 15.0 202.078796 83.0 202.095795 15.0 202.100601 11.0 217.071793 130.0 300.02771 275.0 301.035492 207.0 433.077606 999.0 433.106201 10.0 443.192688 13.0 651.157593 49.0 651.285889 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340476 PEPMASS=413.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 234.1581 Da; putative annotation: N/A; putative formula: C10H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340476 SCANS=18937 59.017899 140.0 71.021004 256.0 89.026199 999.0 101.025002 305.0 113.026299 193.0 119.034599 199.0 137.023605 71.0 157.018707 380.0 161.055496 539.0 179.051102 325.0 188.033707 333.0 215.144104 667.0 279.12149 608.0 307.141113 425.0 383.204803 237.0 413.100891 555.0 413.156586 185.0 413.172607 493.0 413.193115 123.0 413.224609 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340477 PEPMASS=413.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 71.9466 Da; putative annotation: N/A; putative formula: C2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-2-E247_IR002__179:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340477 SCANS=18938 59.012299 454.0 70.944504 361.0 71.0121 505.0 72.941299 151.0 89.022797 203.0 96.958603 887.0 97.152 74.0 98.9543 999.0 101.0224 143.0 128.997696 121.0 162.295303 85.0 232.7388 87.0 246.276901 99.0 259.049194 86.0 290.519714 79.0 357.123505 90.0 413.056488 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340478 PEPMASS=343.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340478 SCANS=18939 53.506001 112.0 59.012299 493.0 62.308399 119.0 65.663597 137.0 75.8703 145.0 76.056396 125.0 81.077202 140.0 83.048203 151.0 84.602203 200.0 84.697197 122.0 85.028 156.0 103.437599 157.0 109.149597 175.0 123.007301 324.0 124.015404 672.0 131.070206 255.0 138.031296 526.0 139.038803 999.0 151.602707 148.0 153.054901 296.0 156.673904 188.0 173.575394 171.0 181.087494 221.0 182.021194 217.0 187.233902 164.0 197.044601 890.0 218.885498 167.0 253.699203 180.0 280.171997 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340479 PEPMASS=703.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_1_3:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340479 SCANS=18940 323.102112 27.0 383.124695 320.0 385.121704 20.0 421.067993 15.0 443.159485 21.0 481.095398 33.0 485.157806 33.0 665.209717 480.0 667.218018 104.0 703.191406 999.0 703.378784 67.0 703.425293 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340480 PEPMASS=575.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 275.1045 Da; putative annotation: N/A; putative formula: C11H14N7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_QC_06:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340480 SCANS=18941 96.968597 115.0 138.977707 31.0 170.047302 68.0 282.034485 262.0 300.048706 180.0 342.05899 144.0 354.052185 49.0 456.101013 111.0 474.114014 567.0 557.137512 307.0 557.225281 61.0 575.148315 999.0 575.171021 125.0 575.23761 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340481 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 17.0217 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_2_neg:scan:4722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340481 SCANS=18942 86.1744 41.0 87.151497 381.0 88.1343 704.0 114.116699 31.0 115.065498 399.0 116.048302 826.0 117.029701 999.0 118.023903 645.0 130.029099 20.0 131.000702 124.0 132.004898 185.0 133.056503 84.0 134.056 193.0 155.6241 31.0 158.093994 50.0 159.044693 444.0 160.025406 506.0 168.521301 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340482 PEPMASS=627.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 430.1846 Da; putative annotation: N/A; putative formula: C23H31N2O2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096978_n:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340482 SCANS=18943 53.859001 17.0 57.908001 17.0 58.557499 16.0 59.012402 90.0 61.876301 17.0 71.012299 53.0 73.478302 18.0 74.7369 18.0 96.958603 21.0 105.350197 19.0 109.028099 34.0 121.028702 27.0 126.5569 26.0 137.023499 101.0 138.031097 58.0 139.002899 22.0 144.858704 20.0 147.121902 19.0 153.0186 29.0 153.054794 174.0 157.085693 20.0 167.0336 50.0 171.1017 21.0 181.013306 88.0 181.050095 60.0 182.021301 133.0 183.028503 91.0 185.569901 20.0 196.037399 53.0 196.073593 248.0 197.044693 999.0 211.061401 52.0 211.096893 309.0 225.040802 45.0 225.076202 31.0 228.884293 22.0 239.055801 78.0 281.068909 21.0 341.089203 29.0 379.088409 77.0 415.125885 63.0 447.132599 21.0 627.231018 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340483 PEPMASS=587.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 246.1246 Da; putative annotation: 2-(6-Hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340483 SCANS=18944 59.016201 24.0 89.026901 58.0 101.023697 21.0 119.037003 56.0 133.029099 71.0 138.066498 236.0 139.075806 79.0 161.023697 999.0 179.032898 63.0 179.055298 28.0 189.052994 43.0 201.129593 197.0 202.130997 66.0 219.138794 259.0 227.110001 47.0 245.118896 202.0 259.135712 100.0 263.080688 17.0 263.128387 384.0 277.151703 17.0 287.128998 35.0 305.122711 54.0 305.144897 54.0 333.203491 19.0 341.114502 248.0 383.131287 121.0 502.250305 23.0 587.147522 150.0 587.220825 337.0 587.256775 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340484 PEPMASS=275.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 78.9617 Da; putative annotation: N/A; putative formula: C3H-2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340484 SCANS=18945 79.957298 190.0 80.956703 18.0 120.053596 40.0 136.048706 20.0 150.064102 41.0 152.079803 30.0 195.066299 88.0 196.007095 23.0 196.045105 46.0 196.069794 999.0 196.088699 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340485 PEPMASS=325.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 132.0899 Da; putative annotation: N/A; putative formula: C5H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340485 SCANS=18946 58.329601 143.0 59.012798 708.0 59.0434 147.0 60.7845 162.0 61.498699 177.0 67.224602 178.0 68.373199 162.0 71.012901 235.0 72.992104 310.0 79.312202 152.0 85.028397 707.0 87.007599 164.0 89.0345 181.0 91.304298 155.0 99.870796 174.0 105.7313 167.0 113.023399 778.0 120.134903 163.0 122.644501 158.0 127.050301 359.0 144.868195 192.0 145.060806 999.0 157.561905 184.0 157.588196 174.0 161.849899 186.0 175.023804 249.0 193.0345 491.0 202.329498 175.0 219.296997 220.0 247.045303 344.0 265.056 298.0 325.076508 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340486 PEPMASS=376.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 197.0956 Da; putative annotation: N/A; putative formula: C12H11N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:11134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340486 SCANS=18947 49.6008 60.0 58.996498 86.0 59.013901 395.0 71.014 277.0 87.0084 145.0 89.024498 664.0 101.024696 276.0 102.056099 152.0 113.024597 152.0 113.072601 130.0 115.022301 75.0 116.071999 311.0 118.681503 87.0 128.035507 447.0 129.104401 79.0 130.087997 90.0 132.876205 103.0 156.026398 68.0 157.137695 103.0 161.046402 142.0 179.056305 999.0 181.952606 128.0 201.124695 256.0 210.979004 71.0 213.122604 83.0 221.066193 107.0 227.1017 119.0 245.111893 560.0 262.127197 279.0 270.184906 75.0 296.984314 76.0 317.138397 523.0 333.127686 120.0 336.996185 116.0 339.042511 132.0 341.043304 197.0 341.110413 78.0 356.98999 137.0 359.151886 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340487 PEPMASS=271.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 102.1619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:10098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340487 SCANS=18948 65.700897 10.0 66.015701 11.0 97.028297 13.0 107.954903 13.0 111.943398 11.0 115.054398 23.0 117.033501 12.0 133.205093 13.0 141.057007 15.0 141.070007 673.0 141.082993 16.0 142.073196 25.0 143.049194 37.0 155.171097 14.0 169.048203 19.0 169.065094 585.0 170.069 18.0 199.075897 999.0 200.079803 32.0 213.055496 54.0 217.087601 21.0 222.107407 19.0 243.066803 91.0 263.413513 14.0 270.987915 15.0 271.060791 54.0 271.194214 20.0 271.227905 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340488 PEPMASS=295.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 114.0695 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340488 SCANS=18949 59.012798 575.0 71.012703 347.0 73.028503 62.0 73.7808 49.0 84.044502 57.0 85.028198 148.0 87.007401 78.0 89.023399 505.0 94.028503 135.0 99.008102 49.0 101.023201 327.0 110.071098 151.0 113.0233 236.0 114.055199 471.0 114.091103 48.0 115.039703 62.0 116.070602 441.0 126.054901 163.0 131.033493 49.0 134.071106 59.0 137.060104 71.0 140.070602 58.0 143.033997 48.0 150.091705 79.0 151.024796 114.0 154.061493 511.0 159.028595 47.0 159.065002 68.0 161.044907 231.0 163.060501 447.0 174.102402 90.0 179.082108 180.0 180.065903 454.0 181.097107 107.0 190.087006 64.0 190.121704 49.0 191.091003 214.0 192.113495 115.0 205.071594 51.0 208.134705 467.0 209.140793 287.0 218.092804 147.0 220.511795 114.0 249.097504 159.0 251.102707 104.0 251.141006 419.0 253.092697 82.0 295.091187 202.0 295.133514 999.0 295.226288 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340489 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 102.0673 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:11470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340489 SCANS=18950 54.2146 83.0 59.013199 553.0 69.510101 85.0 71.013397 760.0 77.621002 84.0 82.3918 81.0 82.775597 83.0 87.0084 163.0 87.010902 97.0 89.0242 834.0 91.914597 223.0 101.024399 468.0 101.060799 514.0 107.464996 83.0 109.099297 85.0 111.008598 94.0 112.985802 131.0 113.024498 307.0 118.099197 98.0 119.034897 298.0 125.024498 208.0 125.4105 82.0 128.959396 103.0 131.035294 177.0 135.044998 118.0 139.446396 84.0 143.034897 126.0 145.029404 112.0 149.045303 168.0 163.0401 112.0 169.014099 160.0 174.955902 243.0 176.4729 86.0 179.055893 141.0 191.056503 193.0 198.968002 98.0 224.810699 87.0 267.072601 121.0 284.033508 184.0 285.0401 999.0 286.044189 117.0 313.144501 269.0 331.154999 722.0 337.4646 88.0 399.239899 137.0 465.037292 100.0 475.197388 281.0 493.206909 323.0 559.218628 98.0 577.263306 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340490 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 224.1412 Da; putative annotation: N/A; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340490 SCANS=18951 50.098301 123.0 50.537998 126.0 51.500198 146.0 56.903099 129.0 59.013199 567.0 62.568298 129.0 63.051601 133.0 63.854198 142.0 68.553001 126.0 71.013397 693.0 72.992599 140.0 73.029099 178.0 74.014503 136.0 85.029297 370.0 87.008301 221.0 89.0242 441.0 91.203201 149.0 91.913696 702.0 93.609398 169.0 99.008698 261.0 101.0243 885.0 113.024498 783.0 117.766602 143.0 119.387299 151.0 125.0243 259.0 125.097298 999.0 129.828094 213.0 151.003799 685.0 152.778 160.0 161.045502 376.0 165.211197 155.0 169.014297 359.0 187.097702 702.0 208.760193 161.0 211.076706 350.0 240.973907 152.0 251.020203 399.0 285.040802 313.0 317.067688 606.0 346.545105 176.0 374.4375 176.0 389.217987 517.0 390.222107 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340491 PEPMASS=404.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 236.1111 Da; putative annotation: N/A; putative formula: C9H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340491 SCANS=18952 61.989601 45.0 75.009903 74.0 78.9198 102.0 80.918602 77.0 91.056396 82.0 92.052002 55.0 122.062103 158.0 129.055893 553.0 130.0569 98.0 130.087708 49.0 138.055099 50.0 138.062195 101.0 142.085495 85.0 150.056107 999.0 165.103699 221.0 166.049896 350.0 168.066605 830.0 177.053497 190.0 226.117599 344.0 274.116394 237.0 292.082703 49.0 324.067505 206.0 360.196686 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340492 PEPMASS=224.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 45.9011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340492 SCANS=18953 59.012798 75.0 71.012802 49.0 78.958 67.0 87.007599 12.0 89.023399 999.0 96.959198 110.0 96.968597 623.0 101.0233 25.0 105.018303 46.0 113.023598 28.0 119.033997 34.0 129.003799 10.0 156.912506 19.0 156.998596 60.0 157.011597 30.0 161.044495 21.0 164.943604 14.0 165.039902 15.0 178.960007 10.0 179.055405 293.0 225.060806 15.0 225.086899 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340493 PEPMASS=291.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 142.0207 Da; putative annotation: N/A; putative formula: C13H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340493 SCANS=18954 59.012798 234.0 69.033501 293.0 71.012901 329.0 85.028297 172.0 87.007797 148.0 89.023399 918.0 95.012901 139.0 97.028503 999.0 100.911499 122.0 101.0233 170.0 107.155197 113.0 113.023903 113.0 120.788498 130.0 127.038902 148.0 128.034195 517.0 129.037598 309.0 141.018204 299.0 175.0047 127.0 201.059692 290.0 204.999405 109.0 223.942596 122.0 244.997406 120.0 245.078003 317.0 261.061493 150.0 291.066711 175.0 291.095703 158.0 291.126892 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340494 PEPMASS=423.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 334.1265 Da; putative annotation: N/A; putative formula: C14H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340494 SCANS=18955 56.896599 90.0 59.012501 999.0 68.997101 107.0 71.012398 299.0 83.012497 285.0 85.999802 140.0 88.434799 87.0 89.023201 161.0 99.0075 591.0 99.718102 89.0 101.022903 207.0 111.007202 100.0 113.290497 101.0 115.038803 134.0 119.033096 109.0 140.386902 91.0 143.033005 179.0 246.202301 89.0 259.714508 94.0 291.050201 100.0 344.243195 102.0 393.142395 141.0 400.497314 109.0 405.135498 123.0 423.110901 79.0 423.151306 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340495 PEPMASS=1133.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 939.9729 Da; putative annotation: N/A; putative formula: C64H125NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340495 SCANS=18956 85.031197 90.0 89.0215 35.0 95.012604 26.0 96.017799 23.0 101.025902 43.0 103.003899 185.0 113.022697 245.0 114.024002 21.0 114.252296 12.0 115.030098 19.0 129.824005 19.0 131.036697 109.0 133.015305 40.0 145.010696 13.0 145.050598 26.0 157.014603 52.0 162.042007 17.0 163.022507 40.0 165.015305 19.0 169.997696 13.0 175.022095 118.0 193.036301 999.0 194.032303 18.0 194.151596 20.0 209.000504 18.0 263.946198 23.0 321.034607 12.0 337.119202 34.0 380.986786 15.0 397.090515 34.0 425.308197 21.0 443.120514 11.0 455.318298 20.0 467.551086 22.0 479.896606 11.0 501.327087 57.0 514.135376 13.0 517.320984 42.0 591.203918 14.0 592.28479 12.0 618.882019 16.0 811.274475 13.0 953.466797 12.0 985.473389 206.0 985.559082 11.0 985.96582 20.0 986.356628 24.0 986.471985 129.0 987.461426 39.0 1029.494141 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340496 PEPMASS=274.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ala (delta mass: 71.0327 Da; putative annotation: N/A; putative formula: C3H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340496 SCANS=18957 70.029602 74.0 78.958298 89.0 78.958603 158.0 78.9589 213.0 78.959297 171.0 78.959602 101.0 87.056099 93.0 87.056503 110.0 87.0569 78.0 88.0392 122.0 88.039597 403.0 88.040001 726.0 88.040398 999.0 88.040703 836.0 88.0411 503.0 88.041496 196.0 96.008698 103.0 96.009102 136.0 96.009499 108.0 96.044296 75.0 96.0448 172.0 96.045197 278.0 96.0457 300.0 96.046097 202.0 96.046501 104.0 96.969398 103.0 96.969902 95.0 97.0401 86.0 97.040497 130.0 97.041 121.0 97.041397 75.0 98.023804 83.0 98.0243 140.0 98.024803 167.0 98.0252 120.0 113.035202 108.0 113.035797 114.0 113.0364 76.0 115.087601 79.0 124.039497 82.0 124.0401 122.0 124.040802 115.0 141.067093 79.0 159.077103 74.0 159.078003 73.0 239.064499 141.0 239.066299 229.0 239.067993 251.0 239.069794 171.0 239.071503 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340497 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 178.0485 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A5M_Neg_MS2_rep1:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340497 SCANS=18958 59.013401 165.0 69.669899 62.0 71.013496 128.0 73.029198 54.0 78.9589 51.0 80.965103 45.0 85.029602 85.0 87.008904 81.0 89.024597 176.0 90.933601 20.0 94.990402 28.0 96.960403 129.0 96.969704 24.0 101.024597 89.0 111.009102 24.0 113.024696 139.0 115.921204 20.0 116.928902 21.0 123.045502 19.0 129.019806 47.0 129.056 20.0 131.035202 122.0 135.082001 22.0 143.035202 21.0 147.082199 47.0 149.0457 25.0 149.060806 20.0 163.061493 422.0 163.076706 22.0 165.055801 27.0 191.071899 59.0 209.082703 23.0 235.062393 37.0 235.109695 55.0 253.072098 41.0 253.120102 26.0 263.078186 28.0 277.084412 24.0 279.087311 24.0 295.104004 999.0 295.121307 19.0 297.097687 57.0 297.110199 76.0 323.09021 24.0 340.796509 104.0 341.019012 25.0 341.05191 153.0 341.087006 150.0 341.101715 209.0 341.12439 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340498 PEPMASS=248.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 58.9095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_115NEG:scan:4223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340498 SCANS=18959 54.402802 27.0 56.683102 29.0 63.315498 35.0 90.039001 26.0 92.051102 26.0 103.5709 27.0 112.986603 440.0 118.067299 141.0 118.071198 24.0 120.304398 25.0 128.051605 222.0 128.859802 26.0 131.038803 153.0 144.046707 999.0 145.280502 24.0 146.062302 416.0 148.763596 30.0 148.770401 44.0 148.778107 52.0 148.785202 59.0 148.800095 50.0 148.807007 55.0 148.813797 27.0 172.041901 51.0 175.174805 27.0 190.052597 449.0 203.056595 29.0 248.783905 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340499 PEPMASS=1201.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1022.307 Da; putative annotation: N/A; putative formula: C57H66O3S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340499 SCANS=18960 83.012497 54.0 85.028 215.0 87.007301 183.0 89.023003 909.0 95.012299 85.0 97.028099 90.0 99.007301 97.0 101.023003 999.0 111.0075 28.0 113.023003 888.0 119.0336 535.0 125.023003 361.0 131.033707 171.0 139.038895 44.0 141.017899 36.0 143.033707 249.0 149.044296 58.0 159.029099 28.0 161.044403 358.0 167.034195 41.0 179.054993 778.0 193.070602 60.0 203.054398 45.0 221.065994 816.0 222.069702 30.0 245.065399 53.0 249.061996 34.0 263.076996 92.0 281.088715 28.0 323.098602 55.0 337.115387 25.0 341.108002 43.0 355.123901 124.0 365.10849 51.0 383.11911 620.0 384.122894 25.0 407.120514 23.0 425.130615 33.0 499.166687 48.0 517.176514 137.0 545.171814 220.0 661.220886 45.0 679.229614 127.0 707.227783 71.0 823.277283 48.0 841.285522 97.0 985.322571 34.0 1003.338989 71.0 1165.388428 158.0 1166.38623 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340500 PEPMASS=397.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 90.0873 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_02-02:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340500 SCANS=18961 59.013302 54.0 59.822201 49.0 61.987598 49.0 75.008301 228.0 80.9646 71.0 83.049896 84.0 85.028999 57.0 96.959999 76.0 96.969498 65.0 101.0606 60.0 107.709198 47.0 111.045303 97.0 124.076897 530.0 130.087494 83.0 135.045303 95.0 142.7043 51.0 145.050903 102.0 148.113495 49.0 148.287994 45.0 148.694397 49.0 149.060806 45.0 167.071701 60.0 181.087296 53.0 193.050995 58.0 193.087097 48.0 203.707397 56.0 211.060898 51.0 211.134995 46.0 233.067703 57.0 237.114502 79.0 251.129196 333.0 252.132294 56.0 257.166595 346.0 258.169586 94.0 261.090302 70.0 263.105499 379.0 269.140015 153.0 282.111786 105.0 289.190887 49.0 294.110901 57.0 307.095612 999.0 308.099304 258.0 312.121704 330.0 341.3414 50.0 351.085114 292.0 352.088715 50.0 374.125 56.0 379.1763 62.0 397.187408 187.0 397.223389 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340501 PEPMASS=445.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 98.0606 Da; putative annotation: N/A; putative formula: C3H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC5-0803-NEG:scan:3763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340501 SCANS=18962 78.957199 21.0 96.959702 744.0 135.032104 38.0 150.980499 20.0 152.000198 38.0 176.923096 21.0 192.991196 13.0 211.001297 37.0 345.937897 12.0 347.039612 999.0 349.293091 12.0 408.970398 10.0 444.970703 16.0 445.0065 84.0 445.033997 21.0 445.083313 31.0 445.119598 24.0 445.207886 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340502 PEPMASS=399.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 310.1612 Da; putative annotation: N/A; putative formula: C10H18N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340502 SCANS=18963 57.033001 13.0 59.012402 234.0 71.012299 87.0 72.991203 24.0 75.007202 276.0 78.957298 16.0 85.028 112.0 87.007202 103.0 89.022797 795.0 96.007401 52.0 99.006897 16.0 103.001999 11.0 110.022499 13.0 113.0224 176.0 113.033501 68.0 114.017899 13.0 114.054199 265.0 116.010002 24.0 117.017502 12.0 131.044403 77.0 133.012894 11.0 141.014893 78.0 152.082199 40.0 152.941895 18.0 153.089798 19.0 175.023193 13.0 181.877899 18.0 190.984406 10.0 193.034195 17.0 197.871994 16.0 198.937805 45.0 199.887207 15.0 205.121399 31.0 222.984604 11.0 234.946396 14.0 234.973297 118.0 243.878098 17.0 261.888214 26.0 284.159302 20.0 294.92511 47.0 317.119507 19.0 320.158813 37.0 338.916412 13.0 364.149292 82.0 381.176514 86.0 399.162415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340503 PEPMASS=439.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 35.9718 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_BG11_01_3289:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340503 SCANS=18964 146.036301 210.0 250.405807 200.0 295.387604 151.0 328.143311 235.0 343.154999 289.0 403.170898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340504 PEPMASS=693.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 532.1642 Da; putative annotation: N/A; putative formula: C25H24N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340504 SCANS=18965 59.0135 22.0 71.013702 54.0 73.029404 67.0 83.013802 32.0 87.008698 17.0 89.0243 999.0 97.029297 72.0 101.0243 236.0 113.0243 58.0 115.039803 24.0 116.928398 22.0 117.019302 145.0 119.034798 32.0 125.024803 11.0 131.034897 49.0 143.034897 109.0 161.045395 510.0 179.056107 89.0 189.040298 26.0 191.055893 30.0 221.066498 63.0 233.067001 14.0 251.077301 68.0 263.078705 12.0 293.088013 22.0 309.083405 10.0 335.0979 48.0 383.118103 38.0 407.119385 11.0 411.11499 23.0 413.132385 16.0 455.140106 77.0 497.152191 15.0 545.176086 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340505 PEPMASS=535.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 333.1682 Da; putative annotation: N/A; putative formula: C17H23N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340505 SCANS=18966 57.877201 12.0 59.014 19.0 72.033203 10.0 73.0298 18.0 78.919098 11.0 84.837898 10.0 91.219498 10.0 104.429802 10.0 126.904701 12.0 134.679703 12.0 135.046295 12.0 144.966599 11.0 148.881607 10.0 152.4646 10.0 152.550507 14.0 173.971603 10.0 179.247894 10.0 202.068497 10.0 202.078705 999.0 203.082504 140.0 215.191498 11.0 275.543213 13.0 301.765503 10.0 350.986694 14.0 473.256989 13.0 491.2677 24.0 491.306885 16.0 503.225891 20.0 535.205078 71.0 535.253418 162.0 535.293213 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340506 PEPMASS=477.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 136.0531 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-3-453-3-R_IR02_rerun_355:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340506 SCANS=18967 51.8629 165.0 59.012501 558.0 62.088501 195.0 62.948002 201.0 63.3554 237.0 72.650398 221.0 78.552399 227.0 89.022797 296.0 101.022903 276.0 102.091599 238.0 119.033699 268.0 153.054901 482.0 179.054794 948.0 244.754196 232.0 254.764297 234.0 264.262695 242.0 477.166412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340507 PEPMASS=701.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 198.0312 Da; putative annotation: N/A; putative formula: C4H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_20:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340507 SCANS=18968 161.042801 389.0 161.042801 952.0 161.046799 465.0 161.046799 999.0 161.048798 408.0 161.048798 623.0 161.050797 418.0 162.163895 307.0 179.0513 455.0 196.029099 743.0 196.031296 373.0 253.001495 399.0 263.081085 354.0 281.080109 512.0 281.088104 404.0 341.108093 547.0 341.111115 399.0 341.114014 873.0 383.118103 455.0 383.124298 339.0 383.124298 404.0 384.123413 436.0 425.135712 380.0 443.139313 307.0 443.145996 320.0 503.157715 455.0 503.161285 329.0 503.161285 563.0 545.134827 395.0 545.175598 404.0 545.175598 427.0 545.179321 367.0 546.181519 427.0 587.17511 474.0 587.179016 344.0 587.186707 329.0 588.192078 354.0 588.199829 367.0 605.184998 316.0 665.200378 670.0 665.216675 329.0 701.165222 446.0 701.177795 354.0 701.182007 367.0 701.182007 749.0 701.19458 442.0 701.19458 455.0 701.198914 459.0 701.198914 506.0 701.215698 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340508 PEPMASS=258.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 59.9575 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340508 SCANS=18969 59.012402 84.0 68.049301 38.0 73.028 34.0 74.0233 42.0 78.957497 999.0 79.955803 129.0 80.963699 72.0 87.923698 69.0 96.958603 187.0 96.968002 825.0 101.022697 55.0 103.918701 159.0 104.926201 35.0 112.039001 98.0 116.927002 42.0 117.0177 286.0 119.022102 95.0 119.0485 123.0 120.011299 45.0 120.903397 50.0 124.005699 35.0 128.033493 41.0 135.0177 34.0 135.029297 538.0 135.040298 40.0 138.999405 142.0 145.096207 69.0 146.919601 55.0 158.890396 39.0 159.893204 43.0 161.960693 46.0 164.929596 62.0 172.915695 41.0 180.064804 433.0 186.937393 40.0 188.952499 48.0 197.929794 88.0 198.937897 389.0 198.964294 171.0 199.0065 276.0 215.000702 92.0 215.970001 44.0 216.907593 38.0 216.947906 107.0 222.407303 41.0 258.17981 44.0 258.925812 37.0 258.957794 587.0 259.023712 331.0 259.149811 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340509 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340509 SCANS=18970 57.033501 296.0 59.012798 406.0 71.012901 279.0 72.992203 684.0 73.028603 747.0 75.008003 252.0 83.012604 207.0 85.028397 537.0 87.007797 652.0 87.044296 225.0 95.0494 259.0 97.028801 241.0 99.044296 280.0 101.023499 377.0 107.049698 273.0 109.028397 289.0 109.064903 206.0 111.043999 419.0 113.023598 285.0 113.059601 268.0 121.065102 207.0 123.043999 309.0 123.080597 237.0 125.023804 327.0 125.060402 222.0 127.0392 197.0 135.044601 270.0 137.059998 279.0 139.075806 232.0 141.054092 260.0 143.033997 201.0 149.060104 301.0 149.096497 247.0 151.039902 221.0 153.055496 254.0 163.075394 197.0 165.055405 239.0 165.091095 301.0 177.0914 289.0 179.070908 262.0 179.107407 232.0 193.086105 222.0 209.080994 208.0 219.743393 536.0 219.770905 542.0 237.113907 191.0 329.140686 406.0 341.121796 216.0 373.122009 999.0 373.151794 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340510 PEPMASS=597.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 448.2312 Da; putative annotation: N/A; putative formula: C16H33N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340510 SCANS=18971 55.911098 146.0 58.382599 112.0 59.0131 469.0 62.400101 123.0 67.814201 144.0 71.013199 535.0 73.028999 242.0 76.473801 157.0 83.013298 252.0 85.029099 212.0 85.526802 155.0 89.024002 209.0 95.962898 160.0 101.0243 999.0 107.609398 155.0 112.985497 989.0 113.0243 516.0 119.004097 174.0 131.035202 226.0 151.004593 178.0 153.899796 158.0 161.0457 188.0 163.065094 167.0 206.494904 169.0 208.323593 156.0 215.763504 169.0 223.978806 148.0 400.386414 190.0 450.818604 218.0 468.402008 160.0 551.27063 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340511 PEPMASS=429.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 86.1545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:7019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340511 SCANS=18972 116.067703 52.0 121.027298 42.0 127.049698 47.0 129.105301 72.0 130.0858 15.0 130.091095 22.0 135.052597 15.0 136.047897 30.0 137.063004 26.0 143.113693 23.0 148.046799 23.0 149.024796 82.0 150.031204 199.0 151.033401 63.0 163.033203 33.0 164.047607 16.0 165.057205 192.0 168.119095 25.0 181.053604 60.0 181.098907 26.0 195.064499 191.0 237.095306 20.0 242.188095 40.0 256.196198 51.0 263.079987 41.0 269.085297 10.0 283.096405 75.0 284.106293 86.0 284.140411 86.0 299.140015 11.0 311.096985 180.0 311.116699 23.0 328.173615 23.0 343.120087 999.0 343.150085 18.0 345.117615 24.0 345.130798 95.0 345.14859 36.0 385.209015 163.0 391.140594 315.0 393.155212 51.0 399.260193 389.0 411.217102 26.0 411.271515 65.0 429.148499 112.0 429.164307 13.0 429.188507 257.0 429.205811 53.0 429.260406 26.0 429.273102 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340512 PEPMASS=341.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 178.0907 Da; putative annotation: N/A; putative formula: C11H15P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_69_18:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340512 SCANS=18973 55.821999 19.0 57.033401 31.0 59.0126 451.0 59.395699 18.0 65.038399 20.0 66.892502 203.0 69.033401 99.0 71.012703 580.0 71.049004 22.0 73.028297 287.0 81.033401 78.0 83.049103 105.0 85.028397 65.0 92.904198 17.0 92.926903 148.0 95.049103 67.0 96.926598 32.0 97.028503 226.0 99.044098 64.0 101.0597 108.0 109.064903 119.0 111.044296 18.0 111.080498 90.0 113.096199 138.0 115.0392 39.0 123.080704 83.0 127.039398 18.0 129.054993 19.0 134.954193 17.0 135.080704 85.0 137.059998 150.0 143.107101 32.0 145.049896 999.0 149.096405 19.0 149.391907 17.0 150.886093 24.0 155.070908 25.0 165.091293 18.0 177.127899 97.0 178.099304 30.0 179.071106 25.0 195.138397 24.0 199.395401 17.0 209.082001 21.0 222.0383 17.0 279.196411 25.0 293.086395 19.0 323.185608 109.0 339.060394 17.0 341.196686 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340513 PEPMASS=412.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 251.8648 Da; putative annotation: N/A; putative formula: C6H4O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:4213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340513 SCANS=18974 44.994598 34.0 55.025799 34.0 58.002701 34.0 59.0121 198.0 71.011902 159.0 72.007797 79.0 72.988998 34.0 85.024803 34.0 86.023003 283.0 87.005997 79.0 89.023201 79.0 97.035103 40.0 99.012199 34.0 99.736504 34.0 100.032898 40.0 101.026299 159.0 102.011902 40.0 109.021103 34.0 110.025597 79.0 111.005096 34.0 113.025002 119.0 116.031502 40.0 117.026703 34.0 119.028297 119.0 125.023399 79.0 128.031693 198.0 129.017899 40.0 130.048004 34.0 130.675293 34.0 131.029007 40.0 143.035706 34.0 146.046494 40.0 156.989899 79.0 161.044601 734.0 173.019501 40.0 216.683899 34.0 217.002594 999.0 221.428406 34.0 222.6996 34.0 223.091995 34.0 230.057907 34.0 233.077606 34.0 245.080307 34.0 248.077194 932.0 278.095215 34.0 290.080414 119.0 307.166199 34.0 308.115204 79.0 311.303192 34.0 413.055389 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340514 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 576.1916 Da; putative annotation: N/A; putative formula: C22H32N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340514 SCANS=18975 51.6819 180.0 52.257 167.0 56.331501 175.0 59.0126 608.0 61.691002 189.0 64.318001 206.0 64.355003 169.0 71.012604 514.0 73.028297 432.0 85.028397 226.0 87.007797 234.0 89.0233 583.0 99.790199 181.0 101.0233 999.0 102.3479 170.0 111.022598 179.0 113.023399 674.0 131.033707 244.0 161.044998 398.0 162.514694 184.0 179.055496 300.0 193.071503 738.0 221.011002 902.0 221.025299 632.0 224.860703 160.0 238.386902 168.0 326.782288 191.0 330.63501 198.0 355.126007 576.0 371.997192 253.0 384.331909 185.0 409.313385 187.0 565.01593 200.0 679.231018 489.0 685.09198 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340515 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-6-456-4-R_IR02_rerun_192:scan:4970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340515 SCANS=18976 50.4104 16.0 51.246799 16.0 56.0653 17.0 56.631401 19.0 71.012299 42.0 75.007401 297.0 89.023003 38.0 101.0233 23.0 113.023598 32.0 115.038902 47.0 151.160294 22.0 169.158493 21.0 237.061295 285.0 295.047211 81.0 295.103485 999.0 295.229401 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340516 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B5:scan:125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340516 SCANS=18977 57.033901 272.0 59.0131 829.0 61.587898 99.0 69.033798 153.0 71.013199 331.0 71.0494 138.0 72.992302 144.0 73.0289 184.0 75.008202 259.0 85.029099 270.0 87.0084 430.0 87.044899 488.0 95.050102 166.0 97.065498 139.0 99.044998 265.0 111.044998 136.0 115.040001 188.0 115.076897 259.0 125.060699 330.0 125.097397 569.0 141.092407 244.0 145.845993 130.0 149.096893 173.0 151.039902 154.0 154.445007 136.0 159.102905 220.0 165.962997 210.0 169.051102 317.0 171.0672 187.0 171.103302 634.0 171.373703 148.0 173.082504 141.0 185.118301 134.0 187.098404 284.0 187.134201 312.0 193.087494 360.0 213.0784 177.0 213.113297 168.0 231.087906 542.0 231.123795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340517 PEPMASS=741.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 238.0878 Da; putative annotation: N/A; putative formula: C9H18O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8355:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340517 SCANS=18978 89.027496 104.0 113.028 158.0 119.035202 57.0 125.022102 22.0 131.037903 81.0 136.505295 47.0 141.0233 93.0 141.095306 24.0 159.036301 25.0 161.0177 43.0 161.044601 120.0 176.042206 79.0 177.778198 38.0 178.836502 26.0 178.881805 61.0 179.056305 999.0 191.070297 29.0 194.056595 95.0 209.082901 419.0 221.068298 563.0 263.092102 42.0 281.088715 26.0 323.109314 81.0 324.101501 34.0 341.112213 94.0 383.114899 164.0 383.154999 42.0 425.135986 91.0 485.155701 232.0 486.154602 35.0 695.267029 35.0 740.233215 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340518 PEPMASS=713.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 534.3409 Da; putative annotation: N/A; putative formula: C28H54O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:12016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340518 SCANS=18979 51.787399 112.0 55.494999 108.0 59.013199 715.0 71.013298 740.0 73.0289 227.0 85.029099 326.0 89.0242 683.0 91.912903 217.0 101.024399 999.0 102.795197 140.0 111.009003 152.0 112.985802 259.0 113.024498 654.0 131.475906 147.0 131.714706 122.0 161.045898 258.0 169.014999 135.0 172.697906 127.0 187.742294 124.0 211.534302 145.0 225.517899 131.0 237.419006 124.0 241.653793 136.0 245.066696 121.0 311.47049 127.0 375.023712 148.0 396.737305 134.0 553.791809 142.0 667.388916 191.0 711.758423 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340519 PEPMASS=371.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 45.0097 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_77:scan:44909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340519 SCANS=18980 281.042114 572.0 298.0672 323.0 300.924011 81.0 325.033203 999.0 326.033691 606.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340520 PEPMASS=227.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 17.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:PPL_Blank_2_neg:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340520 SCANS=18981 79.994499 10.0 83.016502 63.0 84.995003 24.0 108.946999 10.0 123.032402 29.0 125.010902 11.0 130.931793 15.0 139.0578 13.0 141.035904 27.0 142.935898 17.0 158.915695 17.0 159.039795 364.0 163.048294 48.0 165.0634 58.0 166.927002 14.0 169.020493 25.0 183.067001 59.0 186.925995 16.0 191.032394 17.0 206.9254 14.0 209.036499 999.0 227.001694 21.0 227.040207 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340521 PEPMASS=1045.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 866.4682 Da; putative annotation: N/A; putative formula: C46H66N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340521 SCANS=18982 72.991898 16.0 73.028603 61.0 81.0336 13.0 83.012703 89.0 85.028503 296.0 87.007698 53.0 89.023399 864.0 89.028297 13.0 89.0298 23.0 95.012802 161.0 97.028503 59.0 98.1632 15.0 99.007599 34.0 99.0438 18.0 101.015503 12.0 101.023399 544.0 111.007797 16.0 112.015198 14.0 113.023399 999.0 116.177597 13.0 119.033997 190.0 125.023598 96.0 131.034195 107.0 137.023499 12.0 142.026505 94.0 143.034195 210.0 149.044601 82.0 155.033707 18.0 161.0448 350.0 179.037903 15.0 179.055405 168.0 217.071198 18.0 225.127594 20.0 256.54129 10.0 479.353912 49.0 492.15921 11.0 523.371521 21.0 571.36377 17.0 589.410522 13.0 677.424683 67.0 689.424622 15.0 703.414612 16.0 707.432129 24.0 721.440979 62.0 733.428101 40.0 751.47467 10.0 839.480774 121.0 883.481079 435.0 895.465576 12.0 1045.524902 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340522 PEPMASS=1009.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 446.3571 Da; putative annotation: N/A; putative formula: C21H46N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_E_Hilic_Neg:scan:4373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340522 SCANS=18983 108.531898 11.0 111.405197 13.0 113.003304 12.0 115.148804 11.0 116.056999 15.0 120.076302 11.0 120.7705 11.0 120.9813 13.0 122.396004 21.0 131.930099 13.0 139.192001 13.0 139.596802 12.0 139.781799 13.0 156.141403 16.0 162.865799 15.0 173.407196 276.0 177.231796 17.0 194.5298 14.0 203.681595 16.0 216.976807 16.0 225.231003 15.0 229.204803 18.0 233.867096 16.0 237.040298 17.0 281.247009 999.0 299.257385 153.0 308.914612 19.0 326.211914 22.0 389.641205 21.0 461.407288 20.0 563.50177 916.0 598.663818 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340523 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 76.0166 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:Chabo_14_neg:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340523 SCANS=18984 97.029198 66.0 109.029701 70.0 109.066002 91.0 111.045303 154.0 113.024597 83.0 123.045502 89.0 125.024597 60.0 125.060799 64.0 135.081696 90.0 137.060898 138.0 147.045197 149.0 151.076706 76.0 163.076401 206.0 175.076508 220.0 177.0923 87.0 189.092606 110.0 201.0923 60.0 203.1082 64.0 215.108093 65.0 243.103302 74.0 243.138794 73.0 245.118698 240.0 255.066803 79.0 255.139801 60.0 257.118805 487.0 259.134613 63.0 259.171387 60.0 271.133789 67.0 277.144806 64.0 287.092804 104.0 287.129089 154.0 287.165405 149.0 289.145111 72.0 299.129089 333.0 301.181305 64.0 303.160095 60.0 319.154785 115.0 319.192291 121.0 331.083313 92.0 331.119995 118.0 331.155487 982.0 345.170807 80.0 363.107788 81.0 363.144989 150.0 363.181885 302.0 363.219086 125.0 375.145905 93.0 407.1315 164.0 407.170593 999.0 407.21109 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340524 PEPMASS=941.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 792.4671 Da; putative annotation: N/A; putative formula: C54H65O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096986_n:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340524 SCANS=18985 52.848301 224.0 58.889702 272.0 59.012299 999.0 61.647301 210.0 71.012299 390.0 82.894997 250.0 85.027603 273.0 89.023003 329.0 92.115303 290.0 98.085403 225.0 99.428001 270.0 106.333702 240.0 113.022903 465.0 115.039703 311.0 123.805397 258.0 131.033707 307.0 143.033905 374.0 156.113205 262.0 163.060196 259.0 166.898804 238.0 299.917694 285.0 327.881714 294.0 361.136993 294.0 746.410828 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340525 PEPMASS=318.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 88.989 Da; putative annotation: N/A; putative formula: H-1N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank02:scan:45156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340525 SCANS=18986 194.017197 451.0 205.986801 383.0 208.000595 293.0 208.404007 338.0 210.001099 537.0 212.025101 364.0 212.027405 391.0 212.034302 473.0 213.037201 214.0 223.994598 488.0 223.994598 518.0 226.008408 300.0 226.017899 466.0 228.023895 477.0 228.026306 391.0 229.027893 999.0 230.024307 567.0 230.767105 131.0 244.018799 511.0 254.006607 443.0 256.021088 458.0 272.869507 233.0 274.01239 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340526 PEPMASS=425.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 244.0947 Da; putative annotation: N/A; putative formula: C11H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340526 SCANS=18987 54.4505 21.0 56.315498 23.0 62.063801 21.0 65.039803 27.0 67.018997 232.0 74.700897 24.0 78.9589 23.0 88.430801 27.0 91.457298 42.0 91.463203 84.0 95.014 34.0 97.029602 37.0 108.021599 74.0 109.029602 419.0 121.0299 45.0 123.008904 66.0 123.045403 60.0 124.0168 82.0 125.024803 85.0 134.037506 32.0 135.045898 25.0 136.0168 44.0 137.024506 999.0 138.032104 175.0 146.037903 80.0 149.024902 36.0 150.031998 46.0 151.0401 39.0 152.011597 479.0 153.019699 111.0 154.026093 33.0 163.039902 30.0 164.048599 46.0 165.019501 873.0 165.056 43.0 166.027405 962.0 166.041504 32.0 167.035202 445.0 179.035507 123.0 179.071701 114.0 180.043106 185.0 181.050903 896.0 187.9841 34.0 195.030807 69.0 228.064102 105.0 235.061493 84.0 279.69339 37.0 289.072205 56.0 346.412292 31.0 396.738586 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340527 PEPMASS=580.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 351.035 Da; putative annotation: N/A; putative formula: C14H5N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4E:scan:3880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340527 SCANS=18988 52.678299 36.0 56.4748 33.0 58.226398 33.0 59.069698 40.0 78.958702 432.0 85.704102 35.0 110.623703 33.0 116.971901 36.0 123.366898 39.0 133.795395 40.0 134.0466 86.0 173.4543 43.0 173.462097 78.0 179.031998 39.0 181.105698 35.0 198.917892 52.0 201.456497 37.0 203.919098 41.0 211.000793 220.0 211.804398 39.0 240.927704 75.0 261.756409 38.0 291.849304 38.0 294.938812 78.0 312.949097 297.0 346.055298 133.0 428.325806 42.0 429.992798 163.0 448.003815 999.0 490.013489 305.0 520.024902 170.0 580.046082 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340528 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_046:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340528 SCANS=18989 55.0177 149.0 57.0336 633.0 58.029099 294.0 59.012798 633.0 69.033501 175.0 71.0131 237.0 72.992203 379.0 73.028603 182.0 81.069901 194.0 83.049004 263.0 85.028198 213.0 95.049202 254.0 96.044899 177.0 97.028297 375.0 107.049698 229.0 109.028099 235.0 109.0653 362.0 111.043198 286.0 112.039803 186.0 121.0644 456.0 123.079903 264.0 133.065201 338.0 135.044006 169.0 135.080597 301.0 137.059204 292.0 147.079803 764.0 149.059601 279.0 149.097107 201.0 151.076996 171.0 163.072098 227.0 163.111801 328.0 165.090805 640.0 165.1259 279.0 173.096298 247.0 178.254196 303.0 191.069901 341.0 191.107895 372.0 192.101196 168.0 209.077896 213.0 209.117706 999.0 253.110794 460.0 295.08609 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340529 PEPMASS=841.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.3782 Da; putative annotation: N/A; putative formula: C47H53O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340529 SCANS=18990 59.012501 207.0 68.634804 157.0 70.093697 177.0 71.012604 999.0 71.317299 205.0 73.028198 253.0 85.028198 431.0 89.023003 202.0 96.984398 163.0 101.0233 914.0 113.023201 648.0 161.044495 407.0 189.726593 194.0 242.083298 187.0 333.644501 255.0 517.183716 194.0 795.421021 523.0 796.422302 401.0 841.425903 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340530 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ85_neg_1:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340530 SCANS=18991 57.033699 190.0 59.012798 387.0 71.013 212.0 72.991997 386.0 73.028603 260.0 75.008003 161.0 80.964104 159.0 83.049202 219.0 85.028603 338.0 87.007797 471.0 87.044601 120.0 95.0495 129.0 97.028503 151.0 99.008003 152.0 99.044296 187.0 109.064903 149.0 111.044197 188.0 113.0233 163.0 115.039299 145.0 123.044197 146.0 123.080704 156.0 125.060097 293.0 135.080902 172.0 137.059692 165.0 137.096695 156.0 139.039307 149.0 141.054703 162.0 149.096207 132.0 151.075394 232.0 151.112793 195.0 153.055695 129.0 165.055801 143.0 165.092194 117.0 167.070694 153.0 177.091507 208.0 195.102493 237.0 221.117996 142.0 221.450195 160.0 239.090393 174.0 239.131302 150.0 257.104309 124.0 283.081299 235.0 283.118011 211.0 301.093109 182.0 301.12619 290.0 327.072388 211.0 327.110107 206.0 345.075195 844.0 345.122589 999.0 345.160187 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340531 PEPMASS=403.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rauwolscine CollisionEnergy:102040 (delta mass: 50.0276 Da; putative annotation: N/A; putative formula: C3H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:4162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340531 SCANS=18992 135.082596 92.0 138.459503 24.0 152.821899 33.0 153.642105 25.0 154.0439 30.0 179.108002 28.0 182.381104 29.0 191.108398 147.0 198.936096 35.0 223.460403 25.0 240.153397 33.0 257.154114 32.0 281.194794 28.0 286.899689 30.0 299.203094 29.0 302.15451 76.0 309.187805 62.0 313.220612 54.0 327.196899 70.0 353.177612 999.0 371.18811 590.0 385.239685 333.0 403.25769 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340532 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 824.4569 Da; putative annotation: N/A; putative formula: C44H72O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:3491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340532 SCANS=18993 71.0121 822.0 73.027702 111.0 75.007301 263.0 75.487099 94.0 83.012299 114.0 85.027901 999.0 86.401703 101.0 87.007202 137.0 89.022903 635.0 94.521698 106.0 95.012199 233.0 99.007004 306.0 101.022903 476.0 113.022797 528.0 119.0336 158.0 131.033295 202.0 143.033493 160.0 161.044403 340.0 175.376007 121.0 179.054398 150.0 213.593307 116.0 221.066101 170.0 234.511002 153.0 309.206604 117.0 554.580383 147.0 579.273926 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340533 PEPMASS=277.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_3_of_4_MeOHExt__Run36:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340533 SCANS=18994 57.033001 33.0 59.012402 999.0 61.987 28.0 71.012398 162.0 72.991699 41.0 73.028 74.0 75.007401 17.0 79.9561 15.0 80.963799 18.0 83.012199 28.0 85.028 128.0 87.0075 26.0 97.999496 35.0 99.0075 22.0 101.023003 257.0 103.002296 144.0 111.007301 29.0 113.023102 247.0 115.002296 28.0 117.017998 13.0 129.018097 56.0 131.033798 17.0 135.044098 13.0 141.017593 14.0 145.013107 215.0 147.0289 18.0 157.013199 87.0 175.024399 14.0 189.039703 31.0 207.0504 38.0 217.034897 70.0 235.045898 46.0 276.111603 26.0 276.612 13.0 277.002014 12.0 277.057587 54.0 277.118713 16.0 277.156494 16.0 277.185089 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340534 PEPMASS=563.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 358.3083 Da; putative annotation: N/A; putative formula: C21H42O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:7818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340534 SCANS=18995 58.742001 34.0 72.862 33.0 161.022995 35.0 162.031006 327.0 163.038605 38.0 165.796707 34.0 190.026306 235.0 205.050003 999.0 205.068207 69.0 255.234894 56.0 259.524811 40.0 271.958099 40.0 279.086914 92.0 283.263092 148.0 489.325287 56.0 551.199585 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340535 PEPMASS=883.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 624.5006 Da; putative annotation: N/A; putative formula: C37H65N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E10_Bell_pepper:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340535 SCANS=18996 61.987598 36.0 68.995003 58.0 78.9589 856.0 94.326797 26.0 96.969902 245.0 99.081398 97.0 100.960999 37.0 112.986099 121.0 125.097397 150.0 127.113503 99.0 139.113205 223.0 144.992706 25.0 152.996902 340.0 155.107803 29.0 171.103806 910.0 183.139893 53.0 183.698395 29.0 187.098404 39.0 211.135498 369.0 223.003494 125.0 229.144699 254.0 241.013306 872.0 255.234497 999.0 259.024414 60.0 329.234894 875.0 441.032196 31.0 490.939606 31.0 726.269775 33.0 883.512573 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340536 PEPMASS=209.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 44.0367 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0094_3:scan:4583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340536 SCANS=18997 51.730598 22.0 52.054501 20.0 59.012501 40.0 60.462799 21.0 67.070099 24.0 72.007797 73.0 72.991798 33.0 74.023499 54.0 75.0075 417.0 76.042801 23.0 76.866096 22.0 78.0271 23.0 85.028099 37.0 87.0075 363.0 96.098099 20.0 99.0075 24.0 100.986801 263.0 104.033997 999.0 104.037102 15.0 109.153503 21.0 109.552498 22.0 118.997398 272.0 129.013397 26.0 129.017899 165.0 130.0495 23.0 130.849701 23.0 133.281204 23.0 146.020203 25.0 147.028702 83.0 148.704102 29.0 150.092102 79.0 165.039398 488.0 209.091293 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340537 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 100.0163 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340537 SCANS=18998 55.3568 62.0 59.012798 211.0 69.033699 105.0 71.012802 218.0 72.545898 59.0 73.028503 207.0 75.007698 999.0 81.0336 157.0 83.012604 204.0 85.028297 117.0 87.007401 247.0 89.0233 72.0 97.028397 198.0 99.007698 223.0 101.023499 348.0 110.043098 62.0 111.006897 81.0 111.655502 71.0 113.023399 158.0 124.552498 67.0 125.022903 303.0 127.002998 68.0 141.018402 132.0 153.018494 176.0 159.028793 261.0 167.0345 117.0 167.9673 72.0 185.045502 73.0 220.946106 339.0 247.137802 68.0 293.10791 86.0 337.102509 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340538 PEPMASS=629.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 152.0105 Da; putative annotation: Massbank:PR308154 Gallic acid; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340538 SCANS=18999 50.192501 18.0 50.889999 18.0 51.381001 18.0 52.355701 20.0 53.2715 19.0 54.480099 19.0 56.854599 21.0 57.761299 22.0 59.0131 34.0 72.327698 22.0 77.280899 27.0 83.049797 66.0 89.1064 26.0 89.711601 29.0 90.831398 24.0 108.513397 27.0 108.610703 26.0 109.029602 36.0 117.055901 25.0 121.029404 78.0 123.008698 46.0 125.0243 192.0 147.044907 30.0 151.003494 31.0 168.0065 48.0 169.014099 999.0 170.017303 64.0 179.034103 31.0 190.960007 28.0 205.086807 203.0 211.024902 115.0 241.035294 54.0 286.69281 33.0 300.998596 36.0 301.056488 270.0 327.12381 167.0 328.127014 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340539 PEPMASS=969.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 820.3727 Da; putative annotation: 4-[(7R,11S,14S,16R)-14-[(4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0,.0,?.0,?]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one; putative formula: C42H60O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340539 SCANS=19000 69.034798 17.0 71.013901 495.0 71.017403 16.0 73.029503 42.0 75.760696 17.0 76.416901 17.0 81.0345 18.0 83.013802 32.0 85.029602 63.0 87.008797 26.0 89.018898 35.0 89.024498 828.0 89.028702 19.0 91.458199 58.0 91.464203 37.0 91.691002 18.0 97.029701 47.0 98.037598 22.0 101.024399 214.0 113.024597 78.0 119.0354 46.0 124.356598 20.0 125.0243 191.0 129.476196 20.0 131.035095 237.0 143.035294 21.0 149.045593 368.0 162.856201 19.0 167.092804 24.0 167.096603 12.0 167.107803 999.0 167.122406 23.0 191.055801 138.0 214.335403 21.0 233.066803 44.0 251.204498 25.0 293.087585 260.0 326.665405 20.0 339.643005 25.0 370.903015 19.0 480.898102 24.0 527.167419 25.0 585.487488 24.0 616.231323 24.0 731.689392 21.0 905.953674 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340540 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 532.1644 Da; putative annotation: (4S,5Z,6S)-4-(2-Methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C26H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H3:scan:82 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340540 SCANS=19001 59.013199 328.0 71.013397 238.0 72.280899 202.0 89.0243 999.0 92.596199 223.0 94.527199 211.0 101.0243 437.0 113.6399 231.0 125.024902 387.0 179.057297 276.0 302.185486 271.0 315.533112 222.0 421.646393 299.0 506.372101 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340541 PEPMASS=857.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 694.3217 Da; putative annotation: N/A; putative formula: C36H46N4O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340541 SCANS=19002 67.927299 16.0 71.012497 167.0 73.028198 234.0 81.033302 17.0 83.012604 119.0 85.028198 18.0 87.430099 15.0 88.017899 17.0 89.023003 44.0 95.012703 21.0 97.028297 157.0 99.0075 34.0 101.023102 999.0 103.038696 55.0 113.022797 66.0 115.038597 61.0 125.023499 27.0 131.033798 23.0 143.033905 171.0 145.049805 25.0 146.311203 15.0 161.044601 994.0 163.060303 290.0 175.494904 17.0 205.070999 121.0 218.2957 28.0 228.240295 17.0 247.082397 313.0 265.092987 95.0 277.088196 18.0 290.184998 18.0 325.114014 348.0 335.554504 16.0 377.624603 17.0 485.253601 86.0 487.342896 25.0 751.357788 39.0 811.374878 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340542 PEPMASS=305.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 103.0482 Da; putative annotation: N/A; putative formula: CH5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340542 SCANS=19003 51.655998 11.0 54.7342 13.0 55.9454 10.0 70.091103 12.0 70.992599 12.0 73.979103 12.0 78.629898 11.0 100.040001 57.0 100.429901 12.0 105.163803 11.0 117.541199 14.0 117.724197 13.0 124.0401 12.0 152.472504 12.0 158.562393 11.0 168.761597 12.0 174.957794 11.0 202.078705 999.0 202.0961 17.0 203.082306 134.0 249.397903 12.0 259.129791 66.0 261.123901 26.0 275.126404 19.0 305.032501 16.0 305.077209 15.0 305.115601 52.0 305.134796 25.0 305.419708 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340543 PEPMASS=417.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 256.1097 Da; putative annotation: N/A; putative formula: C16H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A9:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340543 SCANS=19004 50.234798 44.0 52.232201 53.0 59.013199 295.0 68.150398 58.0 71.013397 353.0 73.029099 214.0 75.008301 147.0 82.072197 57.0 85.029198 210.0 87.008698 63.0 87.187897 67.0 89.0243 102.0 94.4235 62.0 95.013397 77.0 97.065598 74.0 99.008698 201.0 101.0243 433.0 111.081902 115.0 113.024696 283.0 125.097603 238.0 139.076904 71.0 141.092407 105.0 141.509399 67.0 142.203705 64.0 143.036499 71.0 145.087006 66.0 148.333496 64.0 159.103607 128.0 161.046005 301.0 161.4095 66.0 166.026993 433.0 171.102905 190.0 173.082794 187.0 181.050705 999.0 183.066605 156.0 187.098099 331.0 201.078201 110.0 201.114899 126.0 251.357498 79.0 253.417694 63.0 258.588013 57.0 261.134399 60.0 348.324402 79.0 371.206787 483.0 387.109192 140.0 417.162598 82.0 417.214203 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340544 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340544 SCANS=19005 57.033699 391.0 59.012798 591.0 69.0336 198.0 71.013 343.0 72.992104 912.0 73.028503 999.0 75.007896 385.0 83.013 325.0 83.049301 185.0 85.028503 377.0 87.007797 599.0 87.044403 229.0 95.049301 292.0 97.028603 602.0 99.007797 389.0 99.044197 367.0 101.023399 374.0 107.048897 263.0 109.028801 306.0 109.0653 198.0 111.008003 342.0 111.044197 307.0 113.023499 462.0 115.039398 235.0 123.044502 433.0 125.023102 226.0 125.059502 214.0 135.044495 193.0 137.060196 434.0 139.039505 286.0 139.075302 184.0 147.044006 231.0 149.060196 316.0 151.039505 210.0 153.054504 297.0 161.059601 211.0 163.075806 271.0 165.055099 213.0 167.070404 201.0 181.050201 250.0 187.076004 204.0 189.091705 297.0 191.070496 256.0 203.070801 235.0 205.086197 217.0 219.102493 181.0 219.8517 449.0 219.878998 437.0 303.16391 220.0 471.196686 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340545 PEPMASS=383.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 232.0811 Da; putative annotation: N/A; putative formula: C12H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340545 SCANS=19006 59.013901 399.0 71.013702 334.0 73.029297 140.0 79.957298 73.0 80.917603 135.0 80.965103 74.0 85.029503 50.0 87.008102 76.0 89.025101 999.0 92.049698 210.0 101.022202 55.0 111.017899 58.0 113.0354 634.0 125.023102 183.0 127.038597 308.0 129.059097 248.0 131.038895 125.0 133.053894 299.0 136.038101 96.0 137.059601 176.0 142.089203 65.0 153.059601 34.0 156.099396 171.0 163.059296 192.0 163.070602 105.0 168.063095 71.0 174.057999 72.0 175.0616 217.0 177.024307 55.0 182.136002 184.0 185.042999 353.0 200.0923 232.0 219.030899 526.0 219.0513 81.0 219.078293 789.0 241.062805 212.0 241.129303 85.0 271.174011 135.0 323.119812 196.0 383.106812 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340546 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 154.027 Da; putative annotation: N/A; putative formula: C2H3N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340546 SCANS=19007 59.012798 352.0 61.9874 669.0 71.012604 374.0 73.028503 237.0 79.0224 95.0 89.0233 194.0 101.0233 271.0 101.712097 127.0 113.023102 159.0 114.055298 134.0 115.038498 126.0 128.034103 270.0 150.7715 125.0 163.060394 999.0 167.0457 132.0 186.076904 142.0 201.064499 136.0 204.708496 136.0 221.509399 232.0 255.121094 114.0 264.098694 451.0 289.093689 558.0 335.09259 203.0 335.13501 232.0 335.1745 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340547 PEPMASS=343.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 116.0346 Da; putative annotation: N/A; putative formula: C2H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_68:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340547 SCANS=19008 167.465607 74.0 183.983704 361.0 200.974503 719.0 227.969299 838.0 227.988495 74.0 255.0047 999.0 255.012299 596.0 256.015686 515.0 299.99939 316.0 304.746399 74.0 344.002106 631.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340548 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 118.0629 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340548 SCANS=19009 71.012199 999.0 73.027802 334.0 85.027802 712.0 92.050499 202.0 97.4562 171.0 99.466904 173.0 101.022903 924.0 104.322701 165.0 111.194 163.0 113.022697 269.0 124.344498 173.0 129.226807 186.0 161.043793 697.0 235.083206 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340549 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 160.0369 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:9824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340549 SCANS=19010 59.013 150.0 68.127701 115.0 70.447304 121.0 71.0131 126.0 72.9925 223.0 76.7314 132.0 79.791 125.0 80.243896 130.0 83.049698 303.0 83.131798 117.0 83.962898 111.0 86.353699 114.0 86.699997 126.0 89.023804 645.0 90.523102 116.0 91.912498 143.0 121.029404 513.0 125.0242 238.0 126.924004 153.0 153.355194 146.0 161.025299 142.0 163.497101 133.0 165.055298 999.0 168.358994 150.0 169.014099 403.0 179.071304 492.0 205.086899 579.0 217.245605 145.0 248.3806 147.0 270.808807 150.0 300.0289 174.0 302.941803 142.0 327.124512 421.0 327.304413 154.0 345.135193 363.0 350.370087 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340550 PEPMASS=543.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 364.2257 Da; putative annotation: N/A; putative formula: C14H32N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:16:scan:3427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340550 SCANS=19011 71.014099 490.0 85.030197 75.0 87.009499 81.0 89.0252 999.0 101.025497 586.0 113.025597 255.0 119.036003 421.0 142.784897 64.0 143.035202 131.0 159.214996 68.0 161.044907 253.0 174.9543 99.0 179.054001 476.0 268.508606 76.0 379.061401 69.0 518.015625 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340551 PEPMASS=491.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 232.0353 Da; putative annotation: N/A; putative formula: CH4N12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340551 SCANS=19012 78.959503 430.0 96.970497 999.0 138.980392 64.0 168.989502 41.0 199.000397 20.0 231.027298 306.0 259.022491 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340552 PEPMASS=330.855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 121.8092 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:5316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340552 SCANS=19013 59.012402 33.0 61.987099 16.0 71.012604 26.0 81.033302 75.0 83.012497 62.0 95.048897 116.0 96.958801 89.0 97.028297 38.0 99.0438 38.0 123.0439 147.0 124.047401 20.0 125.014503 17.0 125.023399 258.0 137.023407 22.0 137.059692 130.0 139.039398 21.0 152.917297 16.0 165.055099 44.0 167.034195 403.0 168.037094 61.0 169.013397 141.0 176.927902 60.0 179.033798 50.0 180.912201 28.0 181.050003 23.0 193.049301 18.0 194.939301 31.0 209.045105 999.0 210.048706 226.0 211.024597 23.0 211.050095 30.0 213.014206 97.0 221.044495 29.0 239.056 124.0 240.059204 25.0 241.035507 44.0 244.916199 16.0 260.872589 21.0 262.926788 26.0 301.056885 18.0 302.896912 46.0 303.898285 16.0 312.844208 256.0 313.843903 39.0 314.841614 21.0 329.088013 317.0 330.092102 102.0 330.854187 185.0 330.892395 39.0 331.063812 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340553 PEPMASS=499.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 320.0297 Da; putative annotation: N/A; putative formula: C11H13O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340553 SCANS=19014 71.012604 232.0 72.992203 18.0 73.028297 47.0 83.012604 29.0 85.028297 152.0 87.008003 18.0 89.023201 482.0 99.007599 431.0 99.044098 46.0 101.0233 247.0 103.039299 17.0 113.023201 256.0 116.928001 22.0 119.033798 59.0 125.023399 54.0 129.018997 22.0 130.086304 198.0 131.033905 121.0 143.033798 38.0 149.044601 203.0 159.029099 18.0 161.044693 200.0 163.060593 19.0 172.097305 19.0 175.038895 28.0 191.018799 28.0 191.055405 142.0 193.050095 17.0 209.029694 45.0 209.117996 315.0 210.121506 38.0 227.128998 40.0 237.055801 16.0 252.043198 21.0 253.050705 999.0 253.093094 49.0 268.037415 79.0 269.045685 979.0 270.049103 168.0 271.054504 16.0 289.105194 17.0 295.0979 55.0 299.055695 41.0 307.176788 99.0 308.180115 17.0 337.002991 18.0 431.100311 52.0 453.231293 18.0 499.183289 20.0 499.256195 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340554 PEPMASS=396.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 176.0509 Da; putative annotation: N/A; putative formula: C7H12O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340554 SCANS=19015 56.392799 36.0 56.8134 41.0 57.0331 46.0 58.907501 39.0 59.012402 589.0 64.119598 44.0 70.915398 39.0 71.012299 74.0 71.239899 43.0 74.0233 289.0 89.023201 60.0 91.712097 38.0 94.9795 92.0 100.038902 116.0 101.023102 229.0 110.0597 209.0 116.045303 419.0 119.015701 999.0 119.033699 263.0 138.620804 45.0 157.031906 91.0 175.042603 278.0 178.9832 63.0 189.058105 85.0 196.994202 53.0 202.054199 116.0 247.832504 50.0 248.4776 49.0 287.890015 55.0 300.137787 192.0 318.148285 619.0 341.118988 97.0 346.457703 57.0 369.112793 94.0 378.976593 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340555 PEPMASS=757.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 416.1532 Da; putative annotation: N/A; putative formula: C21H20N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340555 SCANS=19016 89.023804 125.0 97.028801 56.0 100.350403 37.0 101.023598 223.0 113.024002 52.0 119.034401 91.0 130.057495 55.0 131.034805 50.0 161.044693 422.0 164.749207 52.0 169.212906 61.0 173.543198 999.0 174.087997 64.0 179.055099 358.0 188.105804 56.0 221.065201 196.0 253.056793 133.0 281.087585 67.0 291.870087 63.0 341.109314 157.0 415.143188 217.0 552.401428 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340556 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 59.0372 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:4877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340556 SCANS=19017 58.028702 192.0 58.029202 283.0 58.029598 255.0 59.012001 158.0 59.012501 443.0 59.012901 760.0 59.013302 999.0 59.013802 786.0 59.014198 454.0 71.012299 287.0 71.012901 520.0 71.013397 722.0 71.014 611.0 71.014603 363.0 72.9925 202.0 72.992996 185.0 85.028999 160.0 87.008904 159.0 96.044296 177.0 96.045197 244.0 96.046097 198.0 100.039101 298.0 100.0401 453.0 100.041 439.0 100.042 273.0 114.052803 178.0 114.054001 410.0 114.055099 661.0 114.056297 703.0 114.057404 466.0 114.058601 232.0 123.899399 228.0 123.900703 381.0 123.902 448.0 123.903297 323.0 123.904602 178.0 126.053902 163.0 126.055199 252.0 126.056602 247.0 130.050903 167.0 138.055496 214.0 138.057007 205.0 156.064697 219.0 156.066605 283.0 156.068405 222.0 222.092697 326.0 222.095795 552.0 222.098999 677.0 222.102097 501.0 222.105194 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340557 PEPMASS=255.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 61.9646 Da; putative annotation: N/A; putative formula: CH2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340557 SCANS=19018 59.012402 999.0 59.5378 61.0 61.987 116.0 71.012398 563.0 72.9916 158.0 73.028099 113.0 74.0233 88.0 75.007301 262.0 78.957497 292.0 85.028099 224.0 87.007401 261.0 89.023003 786.0 92.926598 880.0 94.923599 611.0 96.007896 106.0 96.920799 152.0 96.958702 589.0 96.968201 245.0 99.007401 144.0 100.038803 95.0 101.022903 419.0 103.020599 69.0 110.070702 96.0 112.050102 67.0 113.022903 279.0 113.034401 162.0 114.018303 100.0 115.002197 259.0 119.0336 286.0 124.006203 439.0 129.018204 161.0 131.033295 104.0 135.028503 163.0 142.062302 86.0 147.046097 78.0 149.044403 99.0 152.994202 61.0 154.061996 62.0 161.025208 196.0 161.044403 64.0 163.042603 65.0 165.039597 72.0 175.0242 345.0 179.054993 105.0 193.021301 60.0 193.036301 63.0 195.050293 369.0 211.033401 94.0 211.081299 157.0 243.018005 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340558 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 17.0516 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:4449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340558 SCANS=19019 99.151604 21.0 100.1604 21.0 103.117996 11.0 111.085999 20.0 111.991699 26.0 113.004097 999.0 114.0467 429.0 115.072304 61.0 116.058098 27.0 117.044403 37.0 119.158501 10.0 129.025604 224.0 130.030899 130.0 130.9543 82.0 132.050507 31.0 152.206406 12.0 156.968506 340.0 158.030701 213.0 158.991394 27.0 169.216003 16.0 170.092499 16.0 175.021393 236.0 175.986603 127.0 177.031906 18.0 182.034607 20.0 193.022293 13.0 210.210495 26.0 233.017105 11.0 236.170303 29.0 266.209198 18.0 269.231201 32.0 270.165894 196.0 271.214386 17.0 285.296112 85.0 286.11969 382.0 287.192291 47.0 310.24411 140.0 311.199005 12.0 328.094513 802.0 329.18689 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340559 PEPMASS=455.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:2558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340559 SCANS=19020 177.0914 32.0 203.071106 28.0 205.086594 984.0 369.207001 17.0 387.217987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340560 PEPMASS=557.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 382.2088 Da; putative annotation: N/A; putative formula: C16H30N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340560 SCANS=19021 53.132702 91.0 59.012299 279.0 62.924198 118.0 112.983902 121.0 127.010498 115.0 168.725906 107.0 175.096802 999.0 195.467499 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340561 PEPMASS=673.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 365.136 Da; putative annotation: N/A; putative formula: C22H24NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:1781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340561 SCANS=19022 53.547699 82.0 55.936901 74.0 57.717602 77.0 58.0284 116.0 59.012299 174.0 60.167198 84.0 63.243999 78.0 74.924599 86.0 75.851799 80.0 78.242996 81.0 83.012299 187.0 87.007301 999.0 91.792999 147.0 98.059601 92.0 100.039001 121.0 101.023499 145.0 108.473999 88.0 112.040001 118.0 113.022797 191.0 126.054604 266.0 142.049606 169.0 168.065506 170.0 197.1483 112.0 239.662201 122.0 290.088287 560.0 376.124207 106.0 488.959503 100.0 673.231812 634.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340562 PEPMASS=627.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 434.2239 Da; putative annotation: N/A; putative formula: C23H34N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:7756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340562 SCANS=19023 59.012199 33.0 71.012199 17.0 101.022903 15.0 113.022903 15.0 117.032997 30.0 134.035904 562.0 149.059402 95.0 160.015198 59.0 175.038803 146.0 193.049606 999.0 277.165894 26.0 409.208588 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340563 PEPMASS=375.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 184.0343 Da; putative annotation: N/A; putative formula: C4H4N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:4784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340563 SCANS=19024 59.013199 18.0 71.013298 23.0 85.029297 37.0 95.013702 12.0 113.024399 143.0 135.0298 17.0 143.034698 10.0 161.045593 16.0 191.056107 999.0 213.038605 15.0 273.060211 20.0 285.059204 459.0 327.069611 236.0 357.08139 37.0 375.092407 60.0 375.202209 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340564 PEPMASS=653.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 472.3391 Da; putative annotation: N/A; putative formula: C30H50P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:12532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340564 SCANS=19025 54.094501 158.0 56.8769 209.0 59.013199 677.0 71.013298 930.0 71.919601 192.0 73.0289 267.0 80.1978 183.0 85.028999 512.0 90.3909 201.0 96.9823 248.0 101.0242 999.0 112.985497 281.0 115.451202 212.0 125.0243 237.0 125.097298 257.0 127.376198 209.0 153.3806 245.0 181.063904 226.0 187.097397 288.0 229.183899 248.0 279.358307 278.0 301.130096 230.0 315.736786 219.0 344.315094 270.0 349.535706 244.0 369.945587 246.0 395.802887 257.0 411.787598 270.0 432.050598 240.0 506.966705 242.0 509.606903 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340565 PEPMASS=259.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340565 SCANS=19026 93.034401 434.0 109.029404 38.0 110.001099 17.0 111.008499 10.0 121.029503 14.0 125.024498 17.0 135.008698 26.0 151.003906 24.0 153.019302 817.0 165.019394 33.0 171.045395 32.0 179.035202 26.0 179.071594 22.0 187.040894 15.0 215.033997 58.0 227.035507 19.0 241.013397 10.0 241.050598 23.0 259.024689 896.0 259.061005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340566 PEPMASS=270.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 60.0245 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:5458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340566 SCANS=19027 51.178699 33.0 56.529701 36.0 61.850498 36.0 63.053001 34.0 63.933102 35.0 66.637299 34.0 67.974899 36.0 69.702003 33.0 74.427299 39.0 83.077301 37.0 86.953102 33.0 89.792198 41.0 93.807602 34.0 101.606201 37.0 108.045197 134.0 112.7519 43.0 115.936203 40.0 118.029404 47.0 124.440002 41.0 125.0242 157.0 127.050797 42.0 128.0354 37.0 131.767807 43.0 144.225906 39.0 152.035095 779.0 152.040894 56.0 153.038193 74.0 162.019608 68.0 163.003799 89.0 167.035004 72.0 167.563507 40.0 169.014008 327.0 180.006195 154.0 184.5811 44.0 206.994095 79.0 210.040604 999.0 211.024994 53.0 211.044403 149.0 223.317993 41.0 239.019196 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340567 PEPMASS=1163.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 984.5303 Da; putative annotation: N/A; putative formula: C49H64N18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340567 SCANS=19028 83.012901 70.0 83.024002 16.0 85.028503 262.0 87.007698 37.0 87.1064 14.0 89.016998 20.0 89.0233 647.0 89.029701 21.0 90.2108 14.0 95.012703 144.0 97.028603 48.0 99.007896 20.0 99.924797 36.0 101.023399 582.0 101.030998 16.0 106.1689 47.0 113.0158 13.0 113.023399 865.0 116.927498 108.0 119.033997 174.0 124.015099 18.0 125.023399 95.0 129.0186 16.0 131.033997 102.0 142.026199 96.0 143.034103 198.0 149.044907 69.0 155.034607 16.0 161.0448 449.0 161.060104 23.0 167.034805 16.0 172.297607 16.0 179.055695 150.0 217.072403 20.0 219.746094 57.0 219.772003 25.0 303.15329 28.0 305.088196 15.0 346.310608 14.0 472.352386 14.0 595.400818 86.0 618.65448 15.0 661.432922 20.0 775.467285 25.0 793.477112 234.0 805.478088 49.0 823.482788 45.0 955.528015 999.0 955.753418 33.0 1117.579346 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340568 PEPMASS=769.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 590.2934 Da; putative annotation: N/A; putative formula: C41H38N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D10_34:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340568 SCANS=19029 59.013 675.0 62.933601 229.0 71.013199 753.0 73.028801 437.0 89.024002 303.0 90.6623 260.0 97.029198 320.0 101.024101 576.0 112.107803 264.0 119.0354 261.0 122.995201 264.0 149.578003 285.0 161.045593 999.0 179.055893 537.0 221.067993 442.0 273.074005 314.0 383.119995 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340569 PEPMASS=434.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 262.9442 Da; putative annotation: N/A; putative formula: C3H12N3O-1P3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340569 SCANS=19030 87.925102 29.0 91.917999 30.0 114.225304 25.0 128.050705 882.0 128.060104 51.0 155.470398 33.0 172.040604 999.0 198.117599 33.0 264.744995 30.0 317.170685 52.0 317.203705 46.0 347.005005 440.0 367.070709 177.0 390.995209 473.0 434.9841 196.0 435.057404 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340570 PEPMASS=197.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 86.9841 Da; putative annotation: N/A; putative formula: C2H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:5329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340570 SCANS=19031 50.0369 27.0 57.954899 29.0 61.5173 29.0 66.034302 542.0 67.644699 42.0 83.013397 120.0 98.956596 204.0 109.029503 282.0 109.066002 54.0 110.024696 999.0 111.008598 70.0 111.027802 45.0 114.9515 48.0 123.808601 48.0 124.040398 146.0 136.4991 39.0 139.039993 108.0 142.946396 112.0 143.889603 41.0 150.401001 36.0 153.019196 425.0 154.014404 453.0 154.050903 85.0 154.946594 59.0 165.019196 140.0 168.030396 63.0 170.226501 33.0 170.941498 78.0 197.009293 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340571 PEPMASS=321.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340571 SCANS=19032 55.017899 85.0 57.033798 119.0 58.0051 21.0 59.010201 18.0 59.013 403.0 60.057499 13.0 61.987499 188.0 67.017899 16.0 68.994797 65.0 71.013199 688.0 72.9925 172.0 73.028397 16.0 75.003998 29.0 75.008102 691.0 79.956902 140.0 80.964798 16.0 85.028999 355.0 87.008301 162.0 92.084198 56.0 96.959801 110.0 99.0084 61.0 99.081299 130.0 113.024597 321.0 115.003899 15.0 117.018898 21.0 119.728104 14.0 127.076599 21.0 131.071198 22.0 131.321793 17.0 145.087204 317.0 146.0896 18.0 157.014496 33.0 175.024506 62.0 241.107498 34.0 252.087204 34.0 261.099487 32.0 303.108795 28.0 321.061615 55.0 321.11911 999.0 321.156311 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340572 PEPMASS=459.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 266.1163 Da; putative annotation: N/A; putative formula: C15H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340572 SCANS=19033 57.033699 193.0 59.0131 817.0 61.987499 211.0 68.994904 455.0 71.013199 841.0 72.992401 283.0 75.008102 304.0 79.956703 339.0 80.964699 51.0 85.029099 747.0 87.008202 272.0 89.023903 149.0 92.081596 95.0 95.013603 203.0 96.959801 535.0 99.008499 250.0 103.003601 53.0 107.050201 284.0 112.985497 210.0 113.024498 999.0 114.951302 70.0 117.019302 56.0 122.037201 65.0 123.045303 71.0 137.024399 74.0 138.032501 152.0 139.039902 307.0 150.032104 69.0 151.039993 126.0 152.011307 126.0 163.040695 72.0 167.034805 724.0 175.025101 306.0 175.038803 51.0 175.076904 52.0 177.054993 278.0 180.043304 186.0 181.087296 181.0 182.058197 132.0 191.070496 51.0 192.078903 381.0 193.084 57.0 207.102997 142.0 208.073303 61.0 209.081406 546.0 210.084793 55.0 283.119293 787.0 284.122986 129.0 459.151886 793.0 459.212189 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340573 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_083:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340573 SCANS=19034 51.913101 203.0 57.0336 636.0 59.012699 999.0 71.012802 214.0 72.991997 625.0 73.028503 258.0 85.028603 293.0 87.007401 710.0 103.930901 251.0 107.049103 261.0 109.0653 330.0 111.0448 286.0 121.065804 407.0 123.079697 469.0 125.060097 335.0 149.059494 257.0 149.095901 674.0 151.076508 334.0 165.089706 305.0 167.069199 311.0 175.112 259.0 193.087204 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340574 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_069:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340574 SCANS=19035 57.033401 625.0 59.0126 680.0 71.012398 233.0 72.993202 437.0 73.028702 401.0 85.028503 497.0 87.007401 388.0 95.048401 312.0 97.027603 326.0 97.064301 261.0 109.064796 349.0 111.044296 249.0 112.037498 269.0 121.064201 370.0 123.079903 444.0 125.059898 274.0 135.042007 262.0 137.057907 257.0 139.039307 251.0 139.076508 267.0 146.479507 223.0 147.080994 256.0 149.095596 999.0 163.074005 248.0 167.104507 242.0 183.112396 276.0 193.087006 280.0 193.122696 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340575 PEPMASS=501.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 61.9794 Da; putative annotation: N/A; putative formula: C4H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340575 SCANS=19036 61.990398 19.0 134.037201 38.0 135.044601 65.0 149.060196 165.0 263.14151 17.0 274.095001 75.0 275.105286 15.0 289.119385 731.0 290.122009 30.0 423.156097 15.0 424.168213 27.0 439.189087 999.0 440.190613 57.0 501.241211 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340576 PEPMASS=743.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 307.1752 Da; putative annotation: N/A; putative formula: C13H29N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340576 SCANS=19037 119.049797 17.0 145.028503 15.0 262.182892 34.0 290.189697 31.0 305.201599 10.0 306.172211 839.0 307.176392 38.0 316.167114 282.0 317.169586 39.0 436.226593 999.0 437.230713 109.0 743.251282 11.0 743.328186 26.0 743.358398 17.0 743.466675 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340577 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-ACETYL-L-SERINE (delta mass: 115.0273 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340577 SCANS=19038 72.045799 125.0 74.025101 999.0 84.045898 17.0 88.041 12.0 89.0252 31.0 98.025803 14.0 110.062202 12.0 115.004601 12.0 115.052399 28.0 116.036499 598.0 126.056702 17.0 127.088501 33.0 128.035995 138.0 146.0457 711.0 169.097107 23.0 189.086395 13.0 261.073792 13.0 261.109497 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340578 PEPMASS=713.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 520.2165 Da; putative annotation: N/A; putative formula: C24H40O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340578 SCANS=19039 59.0126 26.0 71.012497 33.0 73.028 11.0 78.957901 23.0 85.028 17.0 89.023102 51.0 91.799004 14.0 96.958603 14.0 96.968201 28.0 99.0075 48.0 101.023201 24.0 113.0233 106.0 117.0336 26.0 131.033798 15.0 134.036301 558.0 135.043793 15.0 149.059906 97.0 160.015594 30.0 161.022995 16.0 175.039307 148.0 178.026505 27.0 191.070602 17.0 193.050003 999.0 221.080795 34.0 235.060501 76.0 265.071594 135.0 307.081207 38.0 325.093109 28.0 367.103394 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340579 PEPMASS=801.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 622.3572 Da; putative annotation: N/A; putative formula: C31H58O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340579 SCANS=19040 71.012299 244.0 73.028099 81.0 85.028198 65.0 87.0075 148.0 89.022903 357.0 93.208702 24.0 95.012001 24.0 96.007599 26.0 97.028 49.0 99.007301 48.0 101.022903 421.0 105.554001 26.0 113.022903 190.0 119.033401 203.0 125.022903 132.0 126.286102 29.0 141.018295 37.0 143.034302 106.0 157.0504 26.0 161.044495 299.0 163.908401 27.0 175.060303 34.0 179.055893 62.0 183.952805 26.0 193.070908 999.0 255.233902 112.0 337.114197 192.0 355.12439 646.0 499.167206 353.0 517.177612 387.0 638.077271 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340580 PEPMASS=585.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 326.0909 Da; putative annotation: N/A; putative formula: C9H20N4O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340580 SCANS=19041 79.957397 20.0 96.960098 735.0 137.060898 53.0 138.970795 92.0 150.970795 15.0 164.986404 13.0 168.981293 12.0 180.981293 10.0 181.050705 235.0 202.078796 121.0 222.991806 24.0 241.002502 317.0 261.007507 21.0 423.060211 27.0 585.112976 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340581 PEPMASS=645.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2943 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340581 SCANS=19042 54.266201 148.0 54.610199 136.0 59.012901 326.0 63.7146 129.0 71.012901 818.0 75.774696 128.0 75.892601 135.0 85.028503 147.0 89.023499 233.0 99.285301 134.0 101.023598 557.0 113.023598 587.0 118.887497 129.0 124.884697 137.0 150.234406 142.0 151.731903 142.0 161.045105 553.0 165.994202 149.0 186.854004 148.0 223.606903 129.0 241.2612 162.0 258.198914 167.0 303.501312 484.0 384.047394 166.0 467.3013 298.0 599.345215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340582 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 174.0533 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340582 SCANS=19043 50.293598 71.0 52.319199 78.0 56.869999 71.0 59.012798 736.0 61.9389 74.0 71.012802 357.0 73.028603 113.0 78.958199 116.0 85.028603 247.0 87.007698 255.0 89.023399 999.0 89.9207 77.0 95.106102 68.0 97.028198 96.0 99.007698 92.0 101.023399 440.0 113.023697 374.0 114.829803 89.0 119.034103 126.0 125.023399 96.0 128.034195 230.0 131.034393 361.0 139.0504 212.0 143.033997 124.0 145.049805 132.0 156.076401 119.0 161.045105 181.0 164.092804 99.0 183.0401 221.0 189.064606 81.0 191.054703 134.0 208.084305 86.0 210.999405 282.0 222.826401 84.0 233.066406 339.0 248.841507 78.0 252.146393 108.0 255.796295 78.0 263.077087 102.0 277.035614 113.0 280.1427 128.0 305.079498 134.0 323.019501 184.0 323.097412 751.0 323.1362 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340583 PEPMASS=856.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 695.3892 Da; putative annotation: N/A; putative formula: C47H54NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340583 SCANS=19044 59.423302 74.0 61.986801 237.0 68.241302 305.0 71.012497 559.0 73.028297 198.0 75.913597 77.0 85.028397 154.0 89.022903 155.0 101.023201 635.0 103.038399 94.0 113.0233 222.0 142.373001 83.0 161.044403 333.0 187.991501 85.0 248.386398 88.0 390.171906 95.0 406.676514 91.0 442.293213 265.0 490.714386 75.0 604.351685 230.0 750.403076 786.0 810.423096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340584 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 46.0471 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC16:scan:18255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340584 SCANS=19045 103.420502 77.0 109.326302 77.0 111.456596 77.0 113.027298 496.0 119.038101 705.0 131.333801 395.0 162.861801 318.0 179.054596 581.0 179.056702 604.0 187.177704 77.0 193.000702 395.0 220.442505 77.0 231.651093 77.0 254.985703 395.0 275.359009 77.0 299.67569 348.0 301.938385 170.0 313.145691 674.0 328.969299 542.0 341.103088 643.0 341.10611 534.0 341.10611 736.0 341.109009 403.0 341.109009 581.0 341.111908 999.0 342.084015 984.0 353.056488 186.0 385.093201 565.0 390.751587 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340585 PEPMASS=323.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE 5-PHOSPHATE (delta mass: 94.1133 Da; putative annotation: N/A; putative formula: C8H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340585 SCANS=19046 59.012699 72.0 62.333 39.0 69.1343 39.0 72.991898 66.0 73.028297 46.0 78.957802 783.0 87.007599 149.0 89.023201 36.0 96.968399 262.0 101.0233 50.0 108.044403 46.0 110.023598 61.0 111.018799 397.0 112.0392 81.0 113.023399 38.0 120.268402 35.0 122.059998 48.0 124.039299 77.0 124.075897 41.0 126.903999 130.0 128.570297 35.0 138.054901 70.0 148.076294 41.0 150.091797 51.0 152.070801 38.0 164.070999 47.0 166.049698 49.0 173.096497 61.0 173.644394 35.0 179.953506 41.0 192.102707 78.0 193.071106 45.0 211.0009 999.0 217.123199 44.0 218.118698 40.0 220.304993 115.0 220.318497 257.0 235.1091 66.0 235.144501 47.0 241.604401 35.0 261.124207 47.0 273.007812 41.0 279.099396 63.0 279.135498 122.0 301.700806 72.0 319.974091 44.0 323.028809 51.0 323.088806 80.0 323.109497 44.0 323.125793 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340586 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 220.1101 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340586 SCANS=19047 57.033501 252.0 59.013 522.0 71.012802 214.0 72.992203 604.0 73.028603 748.0 75.007698 265.0 83.049202 186.0 85.028603 265.0 87.007896 421.0 87.043999 193.0 97.028702 338.0 99.007698 194.0 99.043999 247.0 101.0233 254.0 107.049004 196.0 111.043999 226.0 113.023499 350.0 113.0597 197.0 123.044296 301.0 125.023102 187.0 125.0597 200.0 127.039398 181.0 135.044296 183.0 135.080704 199.0 137.059692 252.0 139.0392 179.0 149.060104 176.0 151.075897 239.0 153.054794 234.0 163.075607 192.0 165.054901 174.0 167.070801 175.0 175.075104 186.0 179.070404 182.0 189.0914 249.0 191.070496 196.0 191.107101 192.0 205.086197 207.0 217.086395 183.0 219.102203 212.0 219.304794 240.0 219.331299 247.0 233.119095 294.0 235.096893 176.0 249.1129 198.0 261.112793 193.0 337.127808 273.0 381.115295 267.0 413.136108 999.0 413.190186 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340587 PEPMASS=208.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dimethoxyindole (delta mass: 32.0683 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:6930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340587 SCANS=19048 176.074402 813.0 178.096695 999.0 193.122406 946.0 208.093796 785.0 208.140594 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340588 PEPMASS=284.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 174.017 Da; putative annotation: N/A; putative formula: C6H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:3229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340588 SCANS=19049 41.998699 42.0 66.0364 79.0 110.024498 999.0 111.007202 34.0 128.029404 111.0 128.037399 74.0 146.043198 236.0 152.066803 678.0 178.046494 43.0 178.059692 130.0 196.059799 316.0 240.046005 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340589 PEPMASS=356.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 175.012 Da; putative annotation: N/A; putative formula: C5H5NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340589 SCANS=19050 59.012798 532.0 61.9874 822.0 65.408501 96.0 70.483002 96.0 71.013 297.0 85.028801 145.0 89.023499 387.0 90.026497 153.0 101.023598 107.0 101.721603 103.0 113.0233 125.0 128.034195 999.0 131.033798 143.0 146.044098 137.0 152.000198 95.0 163.060196 549.0 164.063904 346.0 167.605392 87.0 173.940903 99.0 173.9561 112.0 175.633804 97.0 181.061493 332.0 209.0923 124.0 225.088303 101.0 227.103394 289.0 356.145294 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340590 PEPMASS=1263.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1070.5016 Da; putative annotation: N/A; putative formula: C52H78O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8341:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340590 SCANS=19051 71.015099 36.0 71.335602 17.0 85.029099 39.0 101.026703 126.0 103.004601 119.0 113.024902 389.0 116.003601 18.0 117.0158 22.0 129.026398 15.0 131.034897 76.0 132.038101 17.0 133.014694 102.0 153.021896 32.0 157.014999 154.0 160.020203 19.0 163.025406 28.0 170.973099 28.0 175.026398 83.0 189.051697 23.0 193.035599 999.0 193.947495 22.0 194.0336 16.0 195.316406 19.0 216.996704 27.0 236.999405 29.0 239.123505 16.0 256.995605 28.0 284.023193 15.0 294.053802 17.0 302.990601 19.0 317.262787 22.0 345.237488 24.0 439.328888 27.0 444.057709 18.0 483.308685 15.0 501.326996 20.0 586.464722 18.0 723.315125 20.0 733.287781 19.0 765.421387 16.0 924.35498 22.0 1087.515747 27.0 1092.999512 15.0 1124.723755 17.0 1126.181519 45.0 1243.130371 15.0 1262.542358 17.0 1263.188232 16.0 1263.331055 17.0 1263.561157 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340591 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 310.1048 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run47:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340591 SCANS=19052 57.170101 33.0 59.013199 379.0 62.073898 45.0 70.572098 39.0 71.013298 320.0 72.802696 44.0 72.992897 45.0 73.028999 93.0 77.142403 39.0 81.034302 41.0 85.029404 76.0 87.0084 37.0 89.0242 669.0 92.071503 42.0 97.029198 42.0 99.143402 39.0 101.024399 290.0 103.0401 282.0 119.034897 144.0 123.044998 58.0 124.668404 43.0 125.0243 300.0 129.093094 39.0 129.175293 44.0 143.035797 53.0 151.426407 49.0 163.061707 380.0 193.765594 43.0 202.666306 42.0 232.603806 46.0 247.082001 72.0 307.103699 999.0 409.973999 46.0 431.155792 656.0 462.094604 56.0 491.181885 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340592 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_74NEG:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340592 SCANS=19053 51.878101 144.0 51.9673 162.0 54.198799 154.0 54.685902 131.0 56.3297 126.0 60.986 138.0 70.589699 148.0 71.014099 635.0 85.029503 201.0 88.932999 187.0 89.024696 999.0 96.960197 236.0 101.024597 389.0 104.9282 304.0 108.338402 147.0 109.3918 145.0 113.024696 234.0 119.035301 255.0 119.0504 304.0 131.829697 147.0 134.061295 215.0 134.537292 148.0 136.040604 402.0 138.591797 130.0 148.040604 219.0 151.027893 362.0 154.062698 140.0 163.052002 973.0 164.035995 205.0 181.062698 351.0 195.326797 122.0 197.069305 128.0 219.985306 142.0 225.053101 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340593 PEPMASS=387.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 236.0502 Da; putative annotation: N/A; putative formula: C15H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:2363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340593 SCANS=19054 61.988098 141.0 65.9991 279.0 66.033302 24.0 71.014198 327.0 72.9916 268.0 79.956596 27.0 82.030098 81.0 85.028297 206.0 87.008202 28.0 89.022598 999.0 97.004997 118.0 101.023003 240.0 110.034798 31.0 111.020798 94.0 112.003098 63.0 112.016502 63.0 113.020599 365.0 119.034401 553.0 131.036896 137.0 133.0448 206.0 141.017807 71.0 146.036194 180.0 149.040802 200.0 153.030502 37.0 161.046799 265.0 166.053604 154.0 167.060394 77.0 168.053604 309.0 190.070602 123.0 201.051193 127.0 221.067093 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340594 PEPMASS=646.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.1352 Da; putative annotation: N/A; putative formula: C24H25NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340594 SCANS=19055 57.033798 201.0 57.034302 178.0 59.013199 156.0 71.012299 212.0 71.012901 387.0 71.013397 545.0 71.014 471.0 71.014603 283.0 72.991898 149.0 72.9925 229.0 72.993103 225.0 75.008102 220.0 75.008698 238.0 75.0093 161.0 85.027603 243.0 85.028297 506.0 85.029099 786.0 85.0298 786.0 85.030602 506.0 85.031303 244.0 87.007401 157.0 87.008202 263.0 87.008904 303.0 87.009697 211.0 99.007896 233.0 99.008904 271.0 99.009804 190.0 107.036003 340.0 107.037003 553.0 107.038101 617.0 107.039101 421.0 107.040199 216.0 113.0215 273.0 113.022598 603.0 113.023804 960.0 113.024902 999.0 113.026001 655.0 113.027199 323.0 143.035294 163.0 150.053604 310.0 150.055298 490.0 150.057007 496.0 150.058807 318.0 150.060501 150.0 175.023895 222.0 175.026093 211.0 319.058594 239.0 319.063995 392.0 319.069397 433.0 319.074799 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340595 PEPMASS=255.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 61.9646 Da; putative annotation: N/A; putative formula: CH2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340595 SCANS=19056 59.012501 593.0 61.986801 103.0 71.012398 441.0 72.9916 169.0 73.028 80.0 74.023399 194.0 75.007301 231.0 78.957603 312.0 80.963501 80.0 85.027901 238.0 87.007301 245.0 87.054901 164.0 88.0383 73.0 89.022903 438.0 92.926399 137.0 94.923897 85.0 96.007401 201.0 96.952904 71.0 96.958702 846.0 96.968002 262.0 99.007202 195.0 100.038902 76.0 101.023003 274.0 103.020798 131.0 112.986702 69.0 113.023102 175.0 113.034401 220.0 115.002296 493.0 119.033699 147.0 124.005997 393.0 124.990097 74.0 130.049698 149.0 131.034302 70.0 135.028503 108.0 143.045105 113.0 144.076599 180.0 145.097198 78.0 154.060898 113.0 161.025208 226.0 163.043198 79.0 165.039307 71.0 175.023895 999.0 176.026703 69.0 179.056107 75.0 181.052704 98.0 193.020996 67.0 195.0495 165.0 218.077301 132.0 243.017899 471.0 254.981094 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340596 PEPMASS=245.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 69.9752 Da; putative annotation: N/A; putative formula: H-2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340596 SCANS=19057 57.033199 75.0 59.012501 502.0 71.012398 304.0 72.9916 60.0 73.028 42.0 75.007301 203.0 85.028 624.0 87.007202 188.0 89.023003 149.0 94.028397 999.0 95.012398 152.0 96.958603 209.0 99.007301 246.0 101.003799 45.0 101.023102 43.0 103.002098 66.0 110.023598 75.0 111.0075 47.0 111.018799 36.0 112.050301 154.0 112.986702 36.0 113.023003 626.0 113.034599 54.0 115.002296 398.0 117.017899 126.0 120.011101 36.0 120.995102 42.0 124.006104 138.0 128.034103 33.0 129.018005 64.0 130.049698 44.0 131.033707 42.0 140.034393 88.0 143.045105 51.0 149.044495 105.0 153.029404 495.0 154.033707 33.0 154.061005 171.0 155.045105 38.0 161.044495 57.0 164.082108 39.0 175.023895 783.0 176.027695 36.0 179.054901 133.0 183.0401 34.0 191.055206 580.0 192.058502 49.0 209.104004 45.0 227.115402 37.0 243.062897 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340597 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 (delta mass: 82.1615 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086620:BIDMC-70-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:3735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340597 SCANS=19058 199.078506 999.0 239.232803 164.0 251.086197 323.0 254.249695 165.0 263.333099 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340598 PEPMASS=593.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 334.2519 Da; putative annotation: N/A; putative formula: C22H30N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:13405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340598 SCANS=19059 61.9883 256.0 66.904297 47.0 68.7183 549.0 68.722397 129.0 78.959 999.0 80.935303 47.0 90.367798 41.0 96.969597 190.0 100.0177 48.0 121.029297 71.0 130.109894 51.0 133.798599 46.0 152.995804 899.0 155.359695 45.0 184.808807 45.0 185.523697 46.0 212.229797 47.0 241.012405 315.0 277.216187 540.0 315.048096 80.0 413.214691 52.0 431.221802 56.0 554.80603 54.0 554.888489 71.0 593.27063 936.0 593.35083 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340599 PEPMASS=469.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 126.0688 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_1:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340599 SCANS=19060 57.0336 415.0 59.012901 999.0 71.012802 812.0 72.992104 571.0 73.028297 378.0 80.964104 596.0 83.0494 495.0 85.028603 866.0 87.007698 901.0 89.023399 501.0 96.959198 545.0 97.028397 489.0 99.007698 501.0 99.043999 457.0 101.0242 476.0 109.028503 380.0 111.044601 815.0 112.9851 382.0 113.023499 619.0 113.059402 476.0 115.919998 428.0 116.927803 397.0 123.0438 415.0 125.059402 447.0 135.081207 500.0 137.060699 605.0 151.075699 465.0 222.079697 401.0 225.065796 426.0 390.417908 348.0 423.171112 370.0 469.122192 397.0 469.170197 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340600 PEPMASS=451.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 140.0141 Da; putative annotation: N/A; putative formula: C5H5N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340600 SCANS=19061 59.012402 30.0 61.7444 12.0 61.987301 11.0 63.960999 132.0 75.097397 11.0 76.426903 14.0 76.830399 12.0 78.984497 930.0 87.458603 15.0 95.603897 16.0 103.536499 13.0 109.028099 285.0 110.561203 14.0 123.043297 16.0 135.0439 273.0 136.7267 15.0 146.036606 32.0 148.051895 51.0 161.058701 26.0 169.5056 15.0 175.074707 20.0 189.091507 25.0 217.052505 16.0 311.128815 999.0 371.150299 141.0 375.553192 17.0 391.122009 24.0 451.143585 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340601 PEPMASS=771.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 646.3667 Da; putative annotation: N/A; putative formula: C36H50N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:3206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340601 SCANS=19062 51.378502 11.0 54.082901 10.0 57.033199 999.0 57.600101 11.0 59.012402 266.0 59.961399 12.0 68.443001 11.0 81.033203 149.0 83.012199 26.0 84.008102 12.0 87.043404 28.0 99.0438 806.0 101.023102 304.0 108.989502 39.0 112.984398 209.0 125.020897 280.0 127.000298 37.0 139.036804 90.0 139.981094 14.0 167.031799 55.0 186.875397 14.0 190.993195 25.0 193.008896 23.0 206.204697 14.0 217.142593 13.0 324.367493 15.0 457.338715 17.0 473.36441 54.0 491.375305 42.0 512.467529 13.0 513.355713 68.0 531.532227 15.0 533.38678 35.0 555.366272 31.0 635.419006 80.0 657.398621 342.0 703.404785 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340602 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:2819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340602 SCANS=19063 56.612 40.0 57.4562 37.0 59.0131 158.0 71.013298 256.0 79.0243 42.0 87.0084 60.0 89.024101 668.0 101.024399 199.0 113.024399 145.0 119.035004 242.0 120.1745 44.0 120.976402 65.0 143.035095 51.0 145.029297 183.0 161.024094 53.0 161.0457 86.0 162.032593 210.0 177.056107 219.0 179.056305 323.0 180.042603 666.0 195.065994 680.0 213.076797 999.0 287.168915 210.0 293.311707 49.0 310.447388 46.0 357.120605 237.0 375.129486 680.0 375.184814 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340603 PEPMASS=354.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 175.0495 Da; putative annotation: N/A; putative formula: C7H5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:3391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340603 SCANS=19064 44.996498 285.0 59.010101 999.0 60.0205 285.0 61.983101 666.0 71.013199 999.0 84.004303 285.0 87.006104 285.0 89.0233 999.0 99.058601 285.0 100.0345 285.0 101.019402 333.0 103.0009 285.0 105.014603 333.0 113.031197 285.0 115.0 666.0 119.028503 666.0 130.104294 285.0 130.993805 285.0 132.458405 285.0 132.8582 666.0 133.047806 999.0 143.039307 285.0 146.051804 285.0 161.048401 285.0 173.989807 333.0 193.034805 285.0 218.992905 285.0 220.159103 285.0 223.094406 285.0 237.092194 285.0 248.212601 285.0 264.072296 285.0 274.942993 285.0 294.241302 285.0 296.986298 285.0 353.984497 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340604 PEPMASS=425.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 79.9576 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340604 SCANS=19065 57.033199 60.0 79.956001 61.0 80.963997 11.0 96.958603 11.0 99.0438 17.0 109.028297 80.0 121.028297 188.0 135.0439 44.0 165.054901 999.0 166.058197 26.0 179.070694 429.0 180.074799 12.0 205.0867 30.0 223.097702 56.0 245.012604 293.0 259.028107 217.0 327.123291 15.0 343.119598 15.0 345.134399 683.0 346.13739 39.0 425.091187 398.0 425.248413 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340605 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 132.0204 Da; putative annotation: N/A; putative formula: C2H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-2_IR002__300:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340605 SCANS=19066 51.5061 14.0 59.5984 15.0 62.4828 14.0 80.696602 18.0 108.019897 214.0 109.027603 578.0 123.043297 181.0 132.019699 29.0 133.027695 294.0 135.410202 17.0 141.067398 19.0 147.043396 213.0 150.029999 31.0 151.038406 999.0 153.017502 134.0 165.053604 240.0 167.033295 69.0 198.107895 19.0 198.452103 19.0 301.036713 28.0 301.070587 369.0 301.123291 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340606 PEPMASS=521.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 328.1119 Da; putative annotation: N/A; putative formula: C10H20N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8337:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340606 SCANS=19067 134.037094 282.0 147.043503 169.0 149.058807 309.0 193.051804 999.0 218.913696 216.0 341.106598 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340607 PEPMASS=949.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 788.4125 Da; putative annotation: N/A; putative formula: C51H56N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340607 SCANS=19068 71.012802 678.0 83.0131 94.0 85.028397 192.0 89.0233 999.0 96.959099 138.0 101.023499 501.0 113.0233 544.0 119.033699 144.0 125.023804 134.0 137.070999 105.0 140.543503 100.0 143.0336 119.0 145.526794 90.0 161.044693 709.0 179.054794 119.0 192.389603 92.0 229.588196 103.0 303.13501 215.0 303.17569 171.0 871.474915 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340608 PEPMASS=1031.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 852.4521 Da; putative annotation: N/A; putative formula: C45H64N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340608 SCANS=19069 72.654999 37.0 73.028503 64.0 83.012703 130.0 85.028603 283.0 85.204399 39.0 87.0075 45.0 89.023399 999.0 95.012802 177.0 97.028297 81.0 101.0233 755.0 113.023399 948.0 116.926804 42.0 119.034203 193.0 125.023499 111.0 131.033997 73.0 142.026001 90.0 143.034195 213.0 149.0448 101.0 151.258102 34.0 161.044907 457.0 179.055405 132.0 217.070496 40.0 303.156006 151.0 387.846497 37.0 433.264801 39.0 465.337891 79.0 569.301575 40.0 663.411926 236.0 825.463379 316.0 869.456421 504.0 1031.503906 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340609 PEPMASS=533.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309358 Coumaroyl Hexoside (isomer of 690, 692) (delta mass: 208.058 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run267:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340609 SCANS=19070 119.050201 626.0 119.055397 14.0 119.057899 14.0 145.029602 74.0 161.060898 23.0 163.0401 999.0 163.048401 16.0 163.052399 20.0 202.078796 43.0 205.050705 18.0 265.071899 32.0 325.092896 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340610 PEPMASS=1163.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 1002.3997 Da; putative annotation: N/A; putative formula: C52H62N2O18)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340610 SCANS=19071 59.012001 307.0 59.3172 213.0 61.895599 204.0 71.012299 502.0 73.027802 559.0 83.012299 569.0 101.023003 999.0 101.113503 262.0 113.023804 332.0 143.032501 321.0 148.022293 253.0 159.065598 569.0 161.044907 649.0 228.448303 278.0 279.109406 415.0 397.116608 336.0 405.354187 303.0 532.114014 310.0 562.459412 317.0 585.774414 330.0 778.889526 395.0 817.827026 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340611 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340611 SCANS=19072 59.013901 99.0 71.013603 76.0 72.992302 182.0 73.028 89.0 85.028603 245.0 87.008598 106.0 96.960098 334.0 99.009003 68.0 101.024101 154.0 103.003502 63.0 113.023697 596.0 120.0438 89.0 130.086304 63.0 131.034897 189.0 132.044296 241.0 133.012604 80.0 144.045395 92.0 146.024002 129.0 146.060806 61.0 147.030396 284.0 148.038498 605.0 149.044296 105.0 150.055099 134.0 151.0392 65.0 153.017197 81.0 157.012604 82.0 159.027802 78.0 160.039597 755.0 161.043396 96.0 168.042007 88.0 172.039795 85.0 174.054199 131.0 175.022995 93.0 179.034698 151.0 193.034698 984.0 202.050995 88.0 203.083496 139.0 228.063202 318.0 229.049103 270.0 243.086304 136.0 247.063202 63.0 258.991302 94.0 277.003387 78.0 279.006195 119.0 283.039215 65.0 323.116913 999.0 324.072693 228.0 324.118286 348.0 325.11261 207.0 327.021088 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340612 PEPMASS=645.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 304.1525 Da; putative annotation: N/A; putative formula: C17H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340612 SCANS=19073 51.822601 144.0 59.012699 391.0 71.012703 494.0 73.028198 348.0 73.095497 164.0 81.809303 156.0 83.012398 250.0 97.028801 176.0 99.007202 323.0 101.022598 167.0 109.6213 146.0 113.023399 166.0 117.054703 209.0 125.0233 193.0 157.064407 183.0 159.064499 192.0 217.510101 999.0 303.149506 273.0 409.167694 232.0 473.72821 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340613 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 23UXW8136A - 40.0 eV (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E41_NEG:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340613 SCANS=19074 59.012501 187.0 70.578796 162.0 71.012398 201.0 85.326797 181.0 88.038498 208.0 95.012199 244.0 95.049103 193.0 96.602898 170.0 100.841904 168.0 105.4608 164.0 108.020203 509.0 109.028 191.0 122.015701 175.0 123.007401 521.0 123.044197 247.0 126.161499 173.0 136.242096 163.0 137.023193 470.0 138.030807 594.0 152.0112 179.0 153.053894 442.0 163.368896 201.0 167.034195 215.0 195.065201 999.0 204.053604 177.0 225.076202 411.0 329.052185 230.0 329.087311 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340614 PEPMASS=363.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 169.1102 Da; putative annotation: N/A; putative formula: C9H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340614 SCANS=19075 52.9884 16.0 53.768902 15.0 57.033798 25.0 59.0131 379.0 64.7687 20.0 67.499702 16.0 69.963699 16.0 71.013298 250.0 73.0289 58.0 76.601501 18.0 81.033699 18.0 83.013397 24.0 85.029099 181.0 89.024002 170.0 89.315201 19.0 101.024101 98.0 109.029602 64.0 114.056099 40.0 117.9561 21.0 140.071793 78.0 143.107605 551.0 149.394302 21.0 156.139297 600.0 180.139206 27.0 194.102905 301.0 198.150803 38.0 242.175598 92.0 243.565598 22.0 287.430389 19.0 302.19751 101.0 320.207886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340615 PEPMASS=932.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 392.5765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2GC03crt-10242018-3:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340615 SCANS=19076 62.9622 19.0 78.962502 19.0 134.051605 38.0 158.923706 38.0 174.985504 38.0 272.969604 77.0 328.05249 173.0 346.071594 77.0 408.014008 58.0 426.039612 58.0 540.062988 999.0 541.093628 77.0 662.141907 38.0 734.030823 38.0 932.642212 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340616 PEPMASS=520.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 371.1223 Da; putative annotation: N/A; putative formula: C19H22N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E9:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340616 SCANS=19077 59.013199 425.0 66.9711 171.0 71.013298 369.0 85.034103 146.0 89.024101 999.0 101.024498 238.0 115.846298 187.0 116.116997 141.0 119.0327 191.0 125.024498 456.0 149.045197 217.0 168.042404 210.0 233.066696 392.0 292.106812 176.0 397.049713 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340617 PEPMASS=409.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 41.9949 Da; putative annotation: N/A; putative formula: C2H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:12255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340617 SCANS=19078 133.026901 159.0 134.036301 378.0 135.039505 120.0 149.064606 294.0 160.015793 673.0 161.017395 131.0 161.025803 283.0 175.039093 999.0 176.0401 91.0 178.026093 138.0 178.0392 229.0 193.051102 668.0 233.039597 105.0 241.041306 107.0 248.550903 108.0 265.141815 280.0 330.231598 187.0 337.095398 473.0 365.193512 197.0 366.271301 132.0 367.114197 263.0 374.235413 399.0 374.255096 133.0 380.605011 201.0 388.109406 474.0 394.098206 68.0 401.611694 482.0 402.102203 276.0 409.108795 139.0 409.144989 313.0 409.191589 139.0 409.21579 70.0 409.250092 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340618 PEPMASS=442.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340618 SCANS=19079 59.0177 703.0 89.023697 707.0 96.9701 164.0 100.0429 250.0 101.026703 418.0 113.025803 133.0 113.034103 177.0 119.033798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340619 PEPMASS=375.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 62.0373 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:9736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340619 SCANS=19080 144.052094 18.0 144.061401 54.0 155.062302 38.0 172.053497 436.0 183.041794 41.0 184.048492 61.0 185.057999 185.0 185.097794 82.0 187.079102 701.0 196.059006 85.0 197.057404 233.0 198.065903 170.0 198.073303 21.0 199.064499 21.0 199.074402 43.0 209.060501 87.0 213.092407 397.0 239.069504 23.0 257.080597 182.0 269.156403 999.0 295.164307 52.0 296.145996 26.0 313.147614 427.0 313.170807 27.0 313.189606 80.0 329.951996 55.0 339.164093 83.0 357.170013 542.0 375.17691 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340620 PEPMASS=273.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloroindole-2-carboxylic acid (delta mass: 79.0139 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_D2_2_NEG:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340620 SCANS=19081 57.0336 24.0 59.012798 23.0 60.375999 13.0 71.276604 14.0 73.028603 15.0 73.377701 14.0 78.918098 19.0 79.956497 82.0 80.9161 22.0 80.964104 100.0 83.049301 16.0 87.007797 14.0 92.049797 21.0 96.959297 122.0 114.809097 14.0 136.076294 18.0 143.025101 16.0 149.060501 26.0 163.030502 42.0 175.039703 64.0 175.0755 21.0 178.062698 15.0 185.035202 24.0 193.050293 519.0 193.084503 92.0 193.974503 32.0 193.994995 521.0 209.017899 128.0 211.076797 24.0 214.001495 214.0 222.026993 60.0 228.987106 20.0 229.025208 999.0 229.046097 38.0 229.089706 49.0 229.122604 22.0 231.078201 16.0 258.054901 21.0 258.100403 19.0 273.008392 215.0 273.043915 133.0 273.080811 171.0 273.116913 116.0 273.150787 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340621 PEPMASS=619.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 294.2083 Da; putative annotation: N/A; putative formula: C20H26N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340621 SCANS=19082 80.963402 34.0 96.9589 15.0 146.959793 16.0 174.9552 37.0 183.011398 14.0 293.179413 89.0 325.184387 999.0 421.228485 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340622 PEPMASS=637.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 444.3579 Da; putative annotation: N/A; putative formula: C25H44N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:2269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340622 SCANS=19083 59.012402 999.0 59.613899 133.0 69.798103 154.0 71.012398 779.0 71.663498 147.0 72.499802 151.0 72.991402 305.0 73.028 139.0 85.028099 159.0 89.023102 924.0 91.223701 160.0 101.022797 845.0 112.303497 166.0 112.912201 141.0 113.023003 590.0 119.0336 433.0 121.028503 193.0 129.513794 151.0 129.848999 168.0 132.530899 147.0 146.326996 139.0 149.404602 178.0 169.441498 161.0 178.001694 155.0 193.035202 433.0 207.102203 188.0 211.132401 177.0 365.275604 188.0 385.492096 192.0 419.791504 191.0 637.395996 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340623 PEPMASS=323.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 144.0406 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_175_EF15-RtExud-NH4NO3-Nfree-w5-12h_5__365:scan:4503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340623 SCANS=19084 55.390499 20.0 57.033501 327.0 59.012699 573.0 71.012901 276.0 73.028503 113.0 83.012802 36.0 89.023598 324.0 89.578102 19.0 94.271301 23.0 99.044502 311.0 101.023697 329.0 106.890099 21.0 113.023804 179.0 119.034203 130.0 123.044601 129.0 125.023804 94.0 131.034103 33.0 141.0159 85.0 143.033798 103.0 161.044601 999.0 178.991196 110.0 179.055298 254.0 192.988098 24.0 198.998306 214.0 203.054001 27.0 216.988495 34.0 219.004303 199.0 220.145905 43.0 233.064896 44.0 234.995895 27.0 239.010406 48.0 241.009598 47.0 254.984497 33.0 263.075806 301.0 282.97821 88.0 293.684113 24.0 323.096405 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340624 PEPMASS=267.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 44.0613 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A5M_Neg_MS2_rep2:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340624 SCANS=19085 165.128006 874.0 167.070602 999.0 168.077606 812.0 175.940903 687.0 181.062393 468.0 194.072906 562.0 195.137604 812.0 201.835403 562.0 203.227203 250.0 206.166 343.0 208.090393 624.0 223.102402 905.0 230.725906 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340625 PEPMASS=551.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 372.2861 Da; putative annotation: N/A; putative formula: C18H32N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:12122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340625 SCANS=19086 53.218899 142.0 54.6805 149.0 57.1236 143.0 59.013199 641.0 59.686699 134.0 61.987801 161.0 63.387901 152.0 71.013298 999.0 73.0289 464.0 79.467903 177.0 82.841698 153.0 85.029198 406.0 87.008301 273.0 89.023903 305.0 91.913597 496.0 99.008598 269.0 101.0242 818.0 112.985603 242.0 113.024399 539.0 125.024803 179.0 134.278503 164.0 144.660294 197.0 149.872696 173.0 154.988602 189.0 161.045502 335.0 169.014099 466.0 176.855804 168.0 178.161301 159.0 207.117798 156.0 218.353104 184.0 243.742401 170.0 258.063599 171.0 264.949097 189.0 276.804108 153.0 300.668793 166.0 327.493805 185.0 343.287415 188.0 391.914703 185.0 426.46991 175.0 507.946991 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340626 PEPMASS=279.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 100.0319 Da; putative annotation: N/A; putative formula: C8H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P24:scan:19104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340626 SCANS=19087 101.028297 686.0 117.0373 550.0 158.051407 538.0 159.045807 999.0 159.047806 437.0 159.049805 219.0 159.049805 301.0 160.049301 692.0 160.053406 390.0 160.053406 597.0 163.060699 633.0 171.051407 532.0 175.993301 597.0 176.003799 520.0 176.947403 59.0 177.906204 296.0 187.045197 414.0 189.030304 443.0 189.047699 644.0 189.056503 384.0 189.058701 449.0 189.058701 609.0 189.060898 402.0 219.064606 118.0 219.069305 467.0 219.069305 532.0 220.072403 609.0 238.364502 59.0 279.052399 703.0 279.055115 408.0 279.057709 325.0 279.07901 254.0 279.081604 579.0 279.086914 307.0 279.110809 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340627 PEPMASS=223.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 54.0233 Da; putative annotation: N/A; putative formula: C2H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S2_W1:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340627 SCANS=19088 59.014 553.0 61.990398 284.0 79.958603 537.0 80.966698 108.0 89.0252 227.0 108.020699 250.0 123.045303 999.0 151.042603 590.0 179.091003 321.0 223.074905 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340628 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S3_W1:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340628 SCANS=19089 61.986301 409.0 72.052902 98.0 91.058098 331.0 134.056107 134.0 148.077194 70.0 164.073303 999.0 220.101593 257.0 220.1745 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340629 PEPMASS=388.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 220.0797 Da; putative annotation: N/A; putative formula: C8H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340629 SCANS=19090 68.995598 174.0 121.056 103.0 122.060699 154.0 138.054596 164.0 150.055603 999.0 152.066696 230.0 166.0495 540.0 168.068604 997.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340630 PEPMASS=557.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 54.0115 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340630 SCANS=19091 51.851501 100.0 59.012798 393.0 71.012802 260.0 72.992104 174.0 73.028297 126.0 75.007896 883.0 83.012802 95.0 85.028503 422.0 85.520599 95.0 87.007896 999.0 89.023804 489.0 95.012497 108.0 95.470398 91.0 97.028801 122.0 99.007797 471.0 101.023598 231.0 111.008102 147.0 113.023399 379.0 141.018707 165.0 145.395203 108.0 172.320908 116.0 199.759598 92.0 202.9487 82.0 225.674393 206.0 439.148285 206.0 557.207886 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340631 PEPMASS=115.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 25.978 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Pool006:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340631 SCANS=19092 51.3965 107.0 52.6418 122.0 59.012501 114.0 65.492203 105.0 68.994499 466.0 71.012497 212.0 71.449898 110.0 74.772903 112.0 80.997299 120.0 87.9618 125.0 88.039001 122.0 89.013199 622.0 94.631302 99.0 104.633797 97.0 114.054802 999.0 114.899002 113.0 114.932602 244.0 115.002296 335.0 115.058601 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340632 PEPMASS=505.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 356.1621 Da; putative annotation: N/A; putative formula: C21H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:10843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340632 SCANS=19093 50.4594 162.0 51.943501 152.0 54.976898 200.0 59.0131 459.0 63.999901 185.0 65.552498 171.0 68.600098 209.0 71.013199 449.0 73.028801 219.0 89.024002 999.0 90.037201 200.0 99.962196 198.0 100.877602 205.0 101.024101 393.0 121.169502 216.0 125.0243 706.0 131.035004 215.0 144.359802 194.0 157.014603 207.0 167.107697 457.0 169.014008 636.0 170.693207 216.0 179.953293 244.0 201.320099 228.0 293.087402 400.0 343.153412 252.0 428.097687 225.0 428.563202 228.0 468.109406 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340633 PEPMASS=531.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 370.2709 Da; putative annotation: N/A; putative formula: C18H30N10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:12295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340633 SCANS=19094 50.006401 102.0 52.052799 104.0 58.427299 108.0 58.4953 136.0 58.881001 117.0 59.013199 388.0 61.4538 121.0 63.904301 114.0 71.013298 711.0 73.028999 284.0 77.643997 115.0 77.939796 121.0 78.147301 139.0 85.029099 157.0 89.024002 264.0 91.9142 284.0 101.0242 999.0 110.546303 132.0 112.985703 217.0 113.024597 390.0 143.747803 134.0 146.923904 155.0 146.938797 420.0 159.029694 186.0 161.0457 252.0 174.955795 219.0 190.928406 481.0 197.971802 169.0 220.440704 140.0 223.826706 154.0 250.638794 151.0 258.915802 152.0 293.211395 224.0 294.215698 301.0 311.465302 135.0 343.003906 147.0 351.360687 139.0 468.743408 189.0 477.510986 166.0 485.312408 345.0 486.315613 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340634 PEPMASS=399.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 204.1361 Da; putative annotation: N/A; putative formula: C10H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340634 SCANS=19095 59.013802 246.0 69.034401 102.0 71.013702 131.0 81.0345 122.0 83.050102 130.0 85.029404 179.0 95.050102 327.0 97.029404 150.0 99.044998 156.0 107.050003 105.0 109.029297 77.0 109.065697 457.0 111.044998 182.0 115.039902 158.0 121.029404 80.0 121.065804 153.0 123.044998 149.0 123.081497 108.0 125.060699 97.0 127.040001 121.0 129.091995 85.0 133.065598 89.0 135.081497 105.0 136.052902 105.0 137.060699 317.0 139.076401 93.0 141.091995 131.0 145.050507 217.0 147.081406 91.0 151.076401 999.0 153.055603 142.0 157.050507 341.0 159.066101 98.0 163.076401 95.0 165.055496 87.0 167.071198 89.0 169.050705 90.0 171.066406 76.0 175.076508 123.0 177.092194 96.0 179.071503 81.0 183.066299 182.0 189.091904 94.0 195.066193 222.0 221.081696 100.0 233.081802 77.0 251.092499 101.0 301.180908 158.0 381.191895 125.0 399.202515 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340635 PEPMASS=229.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 62.0001 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340635 SCANS=19096 57.033199 25.0 59.012501 42.0 69.033203 102.0 71.012398 50.0 72.991798 51.0 73.028198 25.0 79.0541 27.0 81.033203 98.0 83.048897 91.0 85.028099 98.0 88.039001 27.0 95.049004 95.0 97.028198 47.0 97.064598 129.0 99.0439 58.0 99.924599 42.0 108.0205 78.0 109.028297 29.0 111.043999 31.0 112.050499 333.0 113.023102 81.0 113.034798 80.0 113.047203 38.0 113.053802 199.0 113.059898 37.0 115.002602 46.0 116.927399 155.0 123.043999 999.0 125.023201 61.0 125.0597 25.0 138.963593 31.0 139.038895 117.0 141.054703 600.0 143.034103 24.0 155.100693 27.0 156.893997 69.0 161.044495 66.0 167.034103 245.0 167.070496 29.0 167.143097 30.0 169.0495 31.0 182.953995 59.0 185.044296 123.0 198.088196 60.0 199.091293 477.0 211.133698 35.0 229.035095 743.0 229.071899 356.0 229.1026 82.0 229.143494 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340636 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_029:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340636 SCANS=19097 57.033298 579.0 58.164101 176.0 59.012798 919.0 71.012901 247.0 72.992302 461.0 73.028397 408.0 83.049202 403.0 85.028099 458.0 87.007896 448.0 95.049103 260.0 97.028099 221.0 97.065102 325.0 99.007797 355.0 99.043098 298.0 109.0644 271.0 111.043999 444.0 111.0802 268.0 113.023399 249.0 119.085602 282.0 121.0644 276.0 123.044296 273.0 125.0597 208.0 127.040398 183.0 127.074203 196.0 135.0802 229.0 137.095596 999.0 153.091507 271.0 155.1064 390.0 163.075394 258.0 163.110901 208.0 180.933304 169.0 181.085602 528.0 181.122406 175.0 199.094604 207.0 243.125504 199.0 261.170685 171.0 287.110992 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340637 PEPMASS=548.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Lactoylglutathione (delta mass: 170.0062 Da; putative annotation: N/A; putative formula: C3H6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340637 SCANS=19098 146.049606 64.0 168.990494 103.0 215.067902 318.0 249.064499 42.0 272.099304 131.0 306.081696 371.0 378.103088 999.0 548.108276 124.0 548.130676 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340638 PEPMASS=352.855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 159.7831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340638 SCANS=19099 55.018002 69.0 57.033501 85.0 59.012798 761.0 71.012802 716.0 72.991997 286.0 73.028397 283.0 74.024002 57.0 75.007698 247.0 78.958099 104.0 80.964203 128.0 83.012802 173.0 85.028503 734.0 87.007797 601.0 89.023399 443.0 95.012802 157.0 96.959099 253.0 97.028503 75.0 99.007797 194.0 99.044296 61.0 101.023499 740.0 103.002701 189.0 103.074303 53.0 111.007698 124.0 112.039497 53.0 113.023499 999.0 114.026604 56.0 115.039001 57.0 117.018204 51.0 119.033897 128.0 125.023697 61.0 127.039299 227.0 129.018494 179.0 131.034195 123.0 143.033997 101.0 145.0495 72.0 157.013702 66.0 161.0448 151.0 163.060699 73.0 175.024307 102.0 177.076904 59.0 189.040207 207.0 193.071396 432.0 201.040604 56.0 207.050293 207.0 210.779404 53.0 275.077515 119.0 351.094513 224.0 352.124115 107.0 353.0513 73.0 353.110199 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340639 PEPMASS=595.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norisoboldine (delta mass: 283.1047 Da; putative annotation: N/A; putative formula: C17H19NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G4_GG4_01_3234:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340639 SCANS=19100 111.573502 11.0 135.855392 20.0 170.8629 37.0 266.912506 11.0 267.06131 45.0 282.088898 221.0 292.172913 11.0 297.112091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340640 PEPMASS=232.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 79.9369 Da; putative annotation: N/A; putative formula: OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340640 SCANS=19101 79.955902 729.0 80.963898 14.0 81.951698 20.0 96.958603 16.0 123.0075 262.0 123.043701 40.0 135.0439 69.0 136.015594 12.0 136.051804 17.0 137.994598 12.0 138.013397 16.0 138.031006 999.0 151.039001 303.0 151.057404 63.0 151.075104 31.0 153.018097 69.0 153.029205 41.0 153.044403 33.0 153.054596 830.0 202.964905 14.0 217.988403 125.0 232.993393 19.0 233.012207 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340641 PEPMASS=381.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 230.0793 Da; putative annotation: N/A; putative formula: C10H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340641 SCANS=19102 59.012699 706.0 61.096699 152.0 68.712601 147.0 69.033501 197.0 71.012703 894.0 71.049202 153.0 72.519997 115.0 72.991997 182.0 73.028503 445.0 74.305603 138.0 75.008003 427.0 76.411201 132.0 83.013 505.0 83.0494 193.0 85.028503 864.0 86.023804 135.0 87.007698 999.0 89.022903 160.0 95.012802 244.0 96.959297 229.0 97.028397 242.0 99.008003 237.0 99.044296 196.0 101.023499 424.0 109.028503 214.0 111.044098 262.0 112.015701 222.0 113.023201 687.0 127.039101 752.0 133.050095 285.0 145.050507 192.0 150.833801 163.0 177.076904 434.0 182.5513 140.0 189.040695 408.0 220.692093 727.0 303.158203 162.0 381.144287 885.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340642 PEPMASS=579.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 386.1968 Da; putative annotation: N/A; putative formula: C21H22N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340642 SCANS=19103 57.033298 173.0 59.012501 304.0 66.041801 133.0 71.012604 357.0 72.991798 196.0 85.028099 794.0 95.012604 259.0 99.0075 210.0 103.002602 221.0 113.023201 999.0 126.600601 184.0 127.050201 462.0 138.215393 149.0 138.227997 146.0 154.061798 208.0 159.117096 277.0 193.034607 263.0 197.066803 276.0 204.098404 158.0 305.173798 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340643 PEPMASS=325.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 146.0687 Da; putative annotation: N/A; putative formula: C7H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:4055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340643 SCANS=19104 55.016499 171.0 59.012199 999.0 71.009598 200.0 73.026299 171.0 82.020897 171.0 85.026199 171.0 87.006104 171.0 89.024597 200.0 95.009499 171.0 100.038696 171.0 101.023598 400.0 102.0532 171.0 113.019203 171.0 119.016197 200.0 142.019196 171.0 143.039307 171.0 161.039505 400.0 190.014404 171.0 212.050507 171.0 220.077805 171.0 227.197998 200.0 265.10791 171.0 267.139099 171.0 309.073608 171.0 325.187286 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340644 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 60.1667 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_24HRS_B_LIPID_077_NEG_24Mar16_Legolas_Mclass:scan:7419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340644 SCANS=19105 107.2668 135.0 124.340103 59.0 127.1791 122.0 128.094101 144.0 130.265594 277.0 141.093399 114.0 155.119095 60.0 155.989807 71.0 156.875198 60.0 171.233093 74.0 173.126007 999.0 179.223907 49.0 185.102798 91.0 187.227203 169.0 193.238297 92.0 195.056793 721.0 197.185593 266.0 198.068207 121.0 199.188095 117.0 211.236099 881.0 226.351395 409.0 227.373505 53.0 237.281998 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340645 PEPMASS=1147.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 986.5097 Da; putative annotation: N/A; putative formula: C63H66N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340645 SCANS=19106 85.028503 217.0 86.536903 48.0 89.023499 551.0 95.012901 89.0 97.028198 82.0 101.023499 535.0 113.0233 785.0 124.0159 149.0 125.023499 130.0 131.034607 84.0 138.836502 55.0 143.034698 87.0 146.021301 57.0 147.763397 67.0 161.044907 999.0 179.055695 99.0 185.644104 56.0 213.904297 63.0 220.584595 240.0 244.028793 57.0 303.150909 68.0 323.100189 110.0 396.542389 54.0 597.476624 55.0 879.465271 86.0 897.495972 260.0 939.489075 100.0 1059.536133 91.0 1097.716675 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340646 PEPMASS=1575.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1266.9571 Da; putative annotation: N/A; putative formula: C88H122N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SFG-WM_n:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340646 SCANS=19107 78.958099 83.0 83.012901 81.0 87.002098 80.0 87.007797 877.0 89.023399 108.0 100.039299 55.0 101.0233 111.0 112.039497 78.0 113.023399 136.0 115.002701 50.0 119.034203 57.0 126.054901 100.0 138.054306 50.0 142.049805 131.0 143.034607 68.0 152.994598 92.0 154.050201 268.0 161.044403 69.0 161.226105 37.0 168.065903 62.0 170.045502 64.0 179.054596 50.0 198.725296 37.0 281.248108 255.0 282.253113 79.0 290.087585 999.0 291.091187 250.0 292.092987 104.0 301.547485 38.0 305.03009 113.0 305.066406 48.0 350.305115 40.0 399.970306 46.0 417.239105 147.0 447.895996 48.0 483.031494 39.0 499.462708 44.0 713.571472 43.0 1366.752441 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340647 PEPMASS=372.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060056:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340647 SCANS=19108 95.013802 30.0 113.024399 336.0 123.032303 23.0 131.4879 12.0 131.4944 13.0 131.510605 22.0 131.522903 16.0 138.056 80.0 148.040207 46.0 157.014297 12.0 175.024597 307.0 178.050598 24.0 181.037598 16.0 196.061295 999.0 310.092194 10.0 354.082001 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340648 PEPMASS=1125.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 962.617 Da; putative annotation: N/A; putative formula: C47H82N10O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340648 SCANS=19109 57.033699 51.0 59.012901 369.0 70.926903 44.0 71.0131 167.0 73.028702 247.0 85.0289 177.0 86.000397 93.0 87.008102 242.0 89.023697 88.0 101.024101 94.0 103.040199 97.0 113.024803 49.0 115.039803 139.0 119.022003 48.0 119.034599 80.0 131.035004 203.0 143.034897 262.0 145.0504 79.0 155.409897 62.0 155.965393 51.0 163.060898 212.0 169.123398 999.0 175.473907 52.0 205.071793 345.0 337.230011 62.0 339.2547 56.0 350.286804 72.0 479.249298 520.0 528.941589 63.0 649.381226 514.0 950.99823 62.0 1104.61145 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340649 PEPMASS=697.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 356.2024 Da; putative annotation: N/A; putative formula: C19H32O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340649 SCANS=19110 50.3405 65.0 59.014198 507.0 60.695999 85.0 67.6679 74.0 71.014297 197.0 89.025002 239.0 89.629303 69.0 93.342598 82.0 101.025101 177.0 103.913498 82.0 113.024803 71.0 119.0354 89.0 162.6008 70.0 167.280396 66.0 173.099197 117.0 286.900391 73.0 311.203186 696.0 329.213806 588.0 337.1828 344.0 355.193512 999.0 489.072815 77.0 517.250916 350.0 535.255493 992.0 591.192078 118.0 621.200073 114.0 697.306519 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340650 PEPMASS=164.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 54.0271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC2_p_1:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340650 SCANS=19111 53.419701 213.0 66.009804 999.0 69.923698 214.0 81.397797 241.0 92.1399 260.0 110.026703 281.0 120.054497 313.0 123.313904 242.0 135.1651 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340651 PEPMASS=411.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340651 SCANS=19112 57.0336 202.0 59.0126 523.0 71.012802 360.0 72.992401 224.0 73.028397 347.0 75.007401 999.0 81.621101 142.0 84.851799 151.0 85.028 527.0 87.007103 956.0 95.0112 153.0 97.027901 166.0 99.007004 232.0 101.022598 212.0 103.002098 376.0 113.022797 315.0 127.037201 158.0 129.017593 689.0 143.033203 323.0 146.431702 161.0 323.747986 157.0 360.86731 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340652 PEPMASS=587.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 436.1587 Da; putative annotation: N/A; putative formula: C21H29N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340652 SCANS=19113 55.198299 155.0 55.447701 162.0 58.004902 219.0 59.012699 794.0 68.824997 135.0 71.012802 929.0 73.028702 419.0 83.012802 658.0 97.028503 401.0 101.023399 605.0 112.316803 143.0 115.039101 619.0 116.923698 180.0 121.147598 161.0 125.023598 485.0 133.049606 202.0 157.049896 224.0 171.066498 191.0 175.060699 999.0 196.275803 158.0 219.049393 361.0 303.142914 568.0 305.461792 148.0 365.143799 449.0 541.215088 242.0 543.871094 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340653 PEPMASS=714.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 545.5543 Da; putative annotation: N/A; putative formula: C37H71NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_28:scan:10157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340653 SCANS=19114 150.934494 79.0 151.047806 999.0 288.297485 79.0 324.685211 79.0 412.266693 86.0 509.525787 79.0 512.374207 79.0 548.542175 79.0 610.901672 79.0 668.548706 559.0 668.577515 629.0 668.581604 559.0 668.585693 378.0 668.585693 480.0 668.589783 511.0 668.589783 897.0 668.598083 449.0 668.610413 346.0 668.614502 669.0 668.618591 102.0 669.601013 299.0 669.601013 629.0 669.605103 535.0 669.605103 645.0 670.608826 472.0 670.653992 157.0 670.756897 94.0 714.592285 472.0 714.617798 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340654 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 134.0215 Da; putative annotation: N/A; putative formula: C5H2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340654 SCANS=19115 51.865799 162.0 59.012299 212.0 64.440002 172.0 64.687698 183.0 71.012604 321.0 73.028 198.0 79.956497 170.0 86.193901 161.0 95.012497 329.0 101.423698 166.0 107.049301 170.0 108.0205 329.0 111.007599 182.0 121.027702 191.0 123.007401 604.0 123.043701 326.0 125.022797 195.0 137.022995 659.0 137.097305 163.0 138.030502 418.0 152.011002 186.0 153.054596 667.0 163.0392 271.0 165.018295 376.0 181.8358 193.0 189.035599 170.0 195.065598 999.0 197.046005 169.0 203.877396 159.0 208.800095 195.0 225.076508 276.0 248.8992 169.0 261.135895 171.0 270.963593 198.0 329.014404 222.0 329.085785 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340655 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:3396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340655 SCANS=19116 59.012501 894.0 59.564499 126.0 60.662399 117.0 61.197102 148.0 63.044498 142.0 69.033096 116.0 71.012398 439.0 72.992104 170.0 83.048798 181.0 85.028297 197.0 89.022903 291.0 97.028099 139.0 101.023003 172.0 111.000801 124.0 121.028198 127.0 137.059296 121.0 157.084793 154.0 208.037094 135.0 239.128601 199.0 253.437103 119.0 266.290009 140.0 273.170013 212.0 279.159912 173.0 305.172211 143.0 323.186493 357.0 326.081207 205.0 332.275604 145.0 341.099091 645.0 341.159698 548.0 341.197113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340656 PEPMASS=423.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 55.9793 Da; putative annotation: N/A; putative formula: C2HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_030:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340656 SCANS=19117 57.033501 386.0 59.0126 999.0 71.012901 425.0 72.992203 715.0 75.007301 336.0 80.963303 359.0 85.027901 352.0 87.007896 554.0 96.043503 287.0 97.027298 272.0 99.007103 305.0 101.023201 260.0 111.043297 334.0 112.038101 281.0 113.0224 339.0 137.059097 319.0 138.054001 351.0 139.039902 319.0 185.094406 420.0 229.123505 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340657 PEPMASS=1080.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 695.2813 Da; putative annotation: N/A; putative formula: C45H38N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340657 SCANS=19118 190.026596 31.0 190.029007 25.0 205.039505 49.0 205.042297 177.0 205.045105 484.0 205.047897 813.0 205.050598 999.0 205.053406 741.0 205.056198 420.0 205.059006 135.0 205.061798 39.0 206.048294 26.0 206.051102 44.0 206.053894 56.0 206.056702 42.0 206.059601 25.0 223.050095 28.0 223.053299 100.0 223.056396 203.0 223.059601 312.0 223.062805 306.0 223.065903 196.0 223.069107 93.0 223.072205 27.0 247.050797 25.0 247.054504 61.0 247.058197 101.0 247.061798 117.0 247.065506 83.0 247.069199 45.0 265.063812 25.0 265.067902 43.0 265.071991 53.0 265.075989 40.0 294.127899 29.0 294.13269 44.0 294.137512 43.0 294.142303 28.0 325.08371 23.0 325.089294 37.0 325.094788 40.0 325.100403 26.0 385.095001 61.0 385.102203 136.0 385.109314 218.0 385.116486 235.0 385.123688 158.0 385.130798 82.0 385.138 24.0 386.115295 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340658 PEPMASS=1205.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1026.3015 Da; putative annotation: N/A; putative formula: C49H54O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340658 SCANS=19119 85.028099 103.0 87.007401 61.0 89.023003 588.0 91.800003 47.0 95.012497 59.0 96.958801 17.0 97.028 44.0 99.007401 29.0 101.023003 540.0 102.026398 13.0 111.007401 11.0 113.023003 710.0 114.026497 18.0 115.038803 17.0 119.0336 359.0 125.023003 162.0 131.033707 92.0 139.038803 14.0 141.018005 16.0 143.033798 151.0 149.044098 41.0 159.028793 12.0 161.044403 479.0 162.047607 12.0 167.033798 11.0 179.054993 999.0 180.058304 25.0 203.054901 15.0 221.065903 446.0 222.069504 14.0 245.065994 12.0 263.077301 88.0 281.088013 34.0 305.086609 27.0 323.097809 102.0 341.10849 167.0 383.11911 498.0 384.120697 35.0 407.118896 11.0 425.127686 17.0 443.141388 26.0 485.150909 35.0 503.161285 59.0 539.134521 14.0 545.17157 437.0 546.172729 31.0 665.214294 122.0 666.21521 11.0 701.189819 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340659 PEPMASS=613.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 256.2408 Da; putative annotation: N/A; putative formula: C16H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:10253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340659 SCANS=19120 54.918701 148.0 59.012501 579.0 117.759598 154.0 129.718597 183.0 133.513199 153.0 141.877594 185.0 142.204895 152.0 180.911407 161.0 195.933502 153.0 203.455505 180.0 248.434998 161.0 255.232803 487.0 297.150299 366.0 357.171204 999.0 377.625702 190.0 399.960297 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340660 PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 140.1201 Da; putative annotation: N/A; putative formula: C9H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340660 SCANS=19121 57.034302 83.0 59.013699 432.0 69.0345 86.0 81.0345 63.0 83.050102 88.0 95.050003 710.0 106.042198 125.0 107.050003 60.0 109.065697 86.0 111.044998 59.0 119.050102 78.0 121.101997 67.0 122.037201 177.0 123.045197 93.0 123.081497 97.0 129.055405 88.0 133.065704 76.0 135.081497 104.0 137.060699 450.0 141.091904 108.0 147.081299 146.0 149.096893 63.0 155.071304 84.0 161.097 65.0 163.112793 65.0 163.1492 86.0 165.091995 989.0 175.076202 95.0 175.113007 138.0 176.083694 61.0 177.128204 157.0 179.070801 86.0 181.0504 59.0 187.1129 210.0 193.123398 250.0 207.102905 121.0 209.082001 999.0 217.196304 63.0 231.102798 123.0 233.154694 299.0 243.212097 160.0 259.170593 104.0 261.185791 126.0 261.222412 83.0 269.191193 410.0 287.201996 533.0 305.212799 158.0 313.181305 281.0 331.191986 412.0 349.202087 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340661 PEPMASS=369.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 196.0449 Da; putative annotation: N/A; putative formula: C4H12N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_G1-G12_NEG:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340661 SCANS=19122 96.008499 145.0 111.055702 42.0 113.035004 56.0 114.018997 206.0 129.066101 20.0 131.045502 138.0 155.045502 999.0 156.048798 58.0 173.056 259.0 173.517395 25.0 173.527206 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340662 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 200.0265 Da; putative annotation: N/A; putative formula: C7H10N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340662 SCANS=19123 71.014099 78.0 81.035004 19.0 83.014198 63.0 85.0299 17.0 87.009201 29.0 89.024803 160.0 92.928398 19.0 94.925598 34.0 95.014297 16.0 97.029999 187.0 101.024902 342.0 113.025002 117.0 115.040703 40.0 119.035698 42.0 125.025002 25.0 131.035797 32.0 133.0513 11.0 143.035706 95.0 149.046005 11.0 161.046494 541.0 163.050598 14.0 179.057205 230.0 221.0681 38.0 341.111206 23.0 343.126801 84.0 379.085205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340663 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 164.0472 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340663 SCANS=19124 57.0331 31.0 59.012501 180.0 71.012398 128.0 72.9916 22.0 73.028099 12.0 75.007301 71.0 85.028 214.0 87.007301 80.0 89.022903 36.0 95.012497 64.0 97.028198 34.0 99.007401 86.0 103.002602 14.0 113.023102 169.0 115.001999 29.0 117.018097 46.0 129.017395 17.0 135.0439 42.0 136.414398 11.0 145.028107 34.0 161.023499 16.0 162.031296 19.0 163.019104 15.0 163.039093 999.0 163.059097 14.0 175.024094 22.0 180.021896 11.0 215.070999 16.0 241.050003 13.0 256.904999 10.0 259.060303 15.0 259.098297 24.0 339.070892 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340664 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 104.0625 Da; putative annotation: 3-Ethylphenol; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340664 SCANS=19125 55.018002 34.0 57.033699 54.0 59.010201 17.0 59.013 362.0 61.9874 47.0 67.018097 19.0 68.997498 18.0 71.009499 15.0 71.0131 276.0 72.992401 87.0 73.028702 12.0 75.008102 201.0 79.956802 138.0 83.013199 19.0 85.0243 13.0 85.029099 275.0 87.008301 160.0 89.023903 52.0 95.013603 90.0 96.9599 17.0 99.008499 128.0 103.003304 21.0 106.042297 401.0 107.045799 18.0 108.0215 115.0 108.032997 17.0 113.024498 330.0 115.0037 19.0 117.019501 85.0 121.065903 999.0 122.069298 93.0 124.006599 14.0 129.019302 47.0 138.032104 19.0 145.0616 10.0 175.025803 12.0 201.055298 15.0 217.087204 76.0 218.090195 10.0 222.007599 13.0 297.173492 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340665 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 162.052 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_71:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340665 SCANS=19126 101.025703 276.0 143.036606 215.0 161.0448 193.0 161.0448 460.0 161.046799 313.0 161.046799 884.0 161.046799 999.0 162.048492 342.0 162.050598 195.0 162.052597 208.0 179.0513 189.0 179.057693 222.0 179.057693 437.0 221.052795 240.0 221.067001 267.0 221.071701 183.0 263.075897 220.0 263.081085 357.0 281.085388 408.0 281.088104 210.0 281.09079 415.0 281.0961 229.0 341.093414 210.0 341.099304 308.0 341.105194 186.0 341.108093 205.0 341.108093 291.0 341.108093 420.0 341.110992 240.0 383.108795 252.0 383.118103 271.0 383.121185 252.0 383.121185 274.0 383.121185 499.0 407.12381 228.0 425.125885 276.0 425.132385 288.0 425.135712 201.0 425.135712 379.0 426.119202 189.0 443.129303 186.0 443.135986 217.0 444.146698 229.0 545.145874 198.0 545.168091 244.0 545.171875 359.0 545.179321 198.0 546.17041 315.0 546.177795 364.0 605.196716 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340666 PEPMASS=551.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 236.1268 Da; putative annotation: N/A; putative formula: C11H16N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340666 SCANS=19127 50.217701 21.0 54.087399 20.0 57.9744 33.0 67.574402 170.0 71.8283 23.0 79.956001 43.0 82.249802 23.0 94.177902 24.0 95.947899 27.0 95.974503 27.0 97.064903 34.0 134.202301 23.0 179.863907 21.0 180.869598 24.0 236.572495 22.0 297.150085 67.0 299.129608 54.0 315.160889 999.0 316.504211 23.0 355.19101 43.0 373.202606 210.0 387.216705 29.0 431.245392 68.0 505.281403 84.0 507.261505 53.0 533.226379 32.0 551.151794 48.0 551.232483 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340667 PEPMASS=987.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 824.3845 Da; putative annotation: N/A; putative formula: C42H56N4O13)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340667 SCANS=19128 71.012398 188.0 73.028198 120.0 73.149696 20.0 83.012398 76.0 87.007301 22.0 89.0233 135.0 95.012299 27.0 97.028099 114.0 101.023102 788.0 103.038902 39.0 103.9151 24.0 113.022797 86.0 115.038597 37.0 119.0336 67.0 125.022903 23.0 131.033997 29.0 143.033798 210.0 161.044495 999.0 163.059998 287.0 179.054901 76.0 199.403198 17.0 205.070908 121.0 244.000198 19.0 247.082306 365.0 265.093994 142.0 325.113708 546.0 435.253906 114.0 442.823914 20.0 468.374298 20.0 505.172607 32.0 761.379822 129.0 783.068176 24.0 941.433289 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340668 PEPMASS=859.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 696.3401 Da; putative annotation: N/A; putative formula: C35H49N6O7P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340668 SCANS=19129 61.2822 17.0 71.012497 160.0 73.028198 225.0 83.012703 100.0 85.028297 25.0 87.007797 26.0 89.022598 37.0 95.012398 27.0 97.028198 155.0 101.023102 999.0 103.038803 62.0 107.322899 18.0 113.0233 43.0 115.038803 60.0 119.033798 28.0 122.567596 17.0 122.607201 22.0 123.528 17.0 125.023003 44.0 133.049301 17.0 143.033905 184.0 161.044601 925.0 163.059998 246.0 205.070801 127.0 247.082199 288.0 265.092804 79.0 325.113495 195.0 451.249908 43.0 469.258301 36.0 487.269012 101.0 494.065094 23.0 522.847473 20.0 540.876526 19.0 753.370422 30.0 765.792786 19.0 813.392822 237.0 859.350403 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340669 PEPMASS=1301.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00168846-02!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid (delta mass: 868.1587 Da; putative annotation: N/A; putative formula: C39H40N4O11S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3248:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340669 SCANS=19130 96.091103 14.0 99.016998 35.0 99.524101 18.0 105.035599 17.0 109.009201 18.0 109.031097 36.0 123.042702 20.0 135.042694 136.0 136.047302 15.0 147.038803 22.0 151.043701 40.0 162.039993 20.0 163.035294 13.0 165.054901 64.0 179.034103 999.0 180.045395 75.0 181.049301 288.0 182.064697 24.0 189.020905 37.0 191.034103 155.0 195.024994 40.0 203.009399 28.0 203.105499 25.0 209.039993 49.0 210.038803 14.0 217.010406 10.0 235.032898 40.0 253.032104 325.0 271.045685 897.0 272.050903 76.0 273.050507 17.0 427.029388 13.0 432.644806 16.0 433.076508 455.0 433.380188 12.0 434.08429 77.0 435.080505 19.0 436.456299 12.0 455.048889 18.0 867.143616 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340670 PEPMASS=1560.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1381.6205 Da; putative annotation: N/A; putative formula: C69H95N3O26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3033:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340670 SCANS=19131 71.014099 40.0 85.027901 56.0 87.0075 40.0 89.023598 386.0 95.016899 22.0 99.005302 20.0 99.044899 21.0 101.023201 358.0 113.023499 256.0 119.033997 387.0 120.040802 22.0 125.023697 22.0 127.040298 71.0 129.018295 24.0 131.033401 477.0 143.033493 160.0 145.048294 64.0 149.045898 227.0 159.026093 27.0 161.043396 540.0 179.054199 625.0 187.062897 33.0 205.071106 231.0 221.064407 999.0 222.063507 48.0 233.067093 77.0 277.09021 60.0 291.110291 30.0 337.113495 686.0 338.113495 79.0 353.107391 35.0 391.298401 37.0 392.302307 25.0 393.315186 56.0 394.32489 19.0 407.305206 25.0 409.134888 206.0 410.132111 29.0 423.153992 31.0 455.314911 892.0 456.316589 258.0 457.321014 37.0 469.154785 489.0 470.155609 117.0 497.155914 20.0 555.196899 103.0 751.483887 20.0 1011.515625 35.0 1559.667236 795.0 1560.670898 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340671 PEPMASS=226.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine - 40.0 eV (delta mass: 73.9997 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340671 SCANS=19132 55.631302 67.0 70.051498 269.0 70.055 76.0 72.487198 79.0 72.811699 72.0 92.049103 74.0 94.028702 79.0 96.009003 71.0 96.155899 76.0 96.779701 124.0 108.043999 384.0 110.0233 260.0 134.059998 507.0 137.933701 69.0 148.178696 71.0 152.070602 999.0 196.060501 249.0 200.535904 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340672 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340672 SCANS=19133 59.0126 170.0 59.013 288.0 59.0135 363.0 59.013901 270.0 59.014301 148.0 64.951302 191.0 64.951797 308.0 64.952301 332.0 64.952797 220.0 64.9533 107.0 71.012497 207.0 71.013 365.0 71.013603 493.0 71.014198 402.0 71.014702 234.0 72.992203 178.0 72.992798 267.0 72.993401 245.0 72.994003 150.0 73.028297 176.0 73.0289 293.0 73.029503 335.0 73.030098 225.0 73.030701 108.0 85.028603 167.0 85.029297 231.0 85.030098 186.0 85.0308 105.0 86.000504 124.0 86.001297 127.0 89.021797 96.0 89.022598 317.0 89.023399 647.0 89.0242 999.0 89.025002 989.0 89.025803 627.0 89.026604 291.0 101.022903 111.0 101.023903 166.0 101.024902 154.0 133.049194 143.0 133.050598 207.0 133.052094 177.0 133.053604 103.0 177.020493 149.0 177.022705 204.0 177.024902 166.0 177.027206 97.0 177.076294 147.0 177.078598 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340673 PEPMASS=324.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 178.9795 Da; putative annotation: N/A; putative formula: C6HN3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340673 SCANS=19134 42.002602 25.0 58.028999 49.0 78.959702 119.0 101.070602 26.0 109.041801 155.0 127.055 399.0 128.037094 102.0 140.014801 244.0 145.066299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340674 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 260.1419 Da; putative annotation: N/A; putative formula: C9H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340674 SCANS=19135 57.0336 274.0 59.012901 471.0 69.033699 175.0 71.012802 304.0 72.992302 455.0 73.028397 761.0 75.007797 252.0 83.0131 172.0 85.028702 239.0 87.008003 430.0 87.044403 225.0 95.049301 203.0 97.028801 261.0 99.007698 171.0 99.044197 232.0 101.024002 172.0 107.049103 218.0 109.028999 204.0 111.044502 370.0 113.023697 275.0 121.065598 164.0 123.044296 354.0 124.039597 186.0 125.060402 163.0 135.045395 208.0 135.080795 295.0 137.060699 164.0 139.039307 227.0 149.059998 165.0 161.059906 177.0 161.098297 177.0 163.076797 247.0 173.060501 150.0 185.096207 198.0 187.113205 168.0 201.091003 215.0 203.106506 213.0 205.088303 162.0 219.548096 999.0 243.103195 216.0 259.134003 214.0 261.11319 149.0 271.134186 219.0 275.128113 191.0 287.13269 183.0 289.143494 171.0 303.160492 216.0 407.172302 255.0 421.1539 153.0 453.1763 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340675 PEPMASS=250.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 87.0474 Da; putative annotation: N/A; putative formula: C7H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:8056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340675 SCANS=19136 51.499699 48.0 59.012798 311.0 60.016201 78.0 71.012802 175.0 73.028397 76.0 73.4869 49.0 85.028603 249.0 86.0317 115.0 89.023003 97.0 101.023201 113.0 102.027397 54.0 113.023003 71.0 115.039299 59.0 137.949005 51.0 139.726593 46.0 163.060501 636.0 164.063705 999.0 180.611206 50.0 206.118301 90.0 218.044403 47.0 221.096405 114.0 250.072403 113.0 250.108505 95.0 250.140594 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340676 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 45.9967 Da; putative annotation: N/A; putative formula: CH3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:9426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340676 SCANS=19137 53.2626 10.0 59.012699 20.0 60.7654 13.0 80.121101 11.0 108.021103 13.0 109.028397 49.0 130.641006 11.0 135.044601 54.0 155.101898 12.0 177.606506 11.0 181.077103 16.0 213.055405 259.0 215.070206 14.0 231.091904 67.0 243.066193 999.0 243.090805 41.0 245.1091 16.0 259.06131 39.0 259.087799 31.0 261.104309 16.0 271.061401 59.0 271.089691 18.0 289.070801 297.0 289.099213 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340677 PEPMASS=1133.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 468.2985 Da; putative annotation: N/A; putative formula: C28H40N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8343:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340677 SCANS=19138 71.015503 17.0 85.032204 14.0 87.008499 20.0 89.025101 74.0 99.009903 59.0 100.0448 20.0 101.026398 99.0 113.0242 113.0 119.036499 138.0 125.021599 41.0 131.037903 73.0 143.034103 62.0 150.999207 17.0 151.036301 16.0 155.030594 18.0 161.044601 212.0 179.055801 251.0 180.061096 41.0 184.059601 29.0 203.054504 26.0 221.066895 383.0 248.095093 19.0 255.118393 14.0 263.077393 196.0 295.104492 22.0 310.377502 15.0 323.099609 22.0 366.096405 14.0 383.121796 641.0 384.114594 40.0 441.336792 182.0 467.131287 24.0 485.150696 57.0 485.327789 999.0 486.33429 76.0 527.174072 44.0 527.325684 15.0 545.181213 14.0 566.875427 16.0 569.346375 52.0 571.303589 17.0 647.202881 269.0 648.212585 65.0 805.419495 22.0 807.469482 19.0 869.441772 29.0 935.54303 14.0 952.559387 16.0 953.480103 63.0 1133.539062 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340678 PEPMASS=559.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 380.2194 Da; putative annotation: N/A; putative formula: C21H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340678 SCANS=19139 54.421101 318.0 59.013901 921.0 59.190102 246.0 67.058899 266.0 71.013802 665.0 73.029198 401.0 75.257401 305.0 84.390503 369.0 85.029297 306.0 89.0242 576.0 91.461601 529.0 94.986504 277.0 98.270798 288.0 101.0243 864.0 108.1045 321.0 161.045593 594.0 181.087204 429.0 199.097702 999.0 222.171005 363.0 239.560806 387.0 331.178009 766.0 336.287201 441.0 340.91861 357.0 450.998108 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340679 PEPMASS=580.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 239.0572 Da; putative annotation: N/A; putative formula: C8H10N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:13584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340679 SCANS=19140 59.014 587.0 62.798599 226.0 73.030296 351.0 89.024902 386.0 92.700401 248.0 96.009399 221.0 100.040901 746.0 101.024498 433.0 119.034798 299.0 128.035797 364.0 160.535995 219.0 161.044907 277.0 179.057205 835.0 180.060806 301.0 221.067001 999.0 222.071198 419.0 225.5625 263.0 238.025803 221.0 252.871399 281.0 281.089508 369.0 324.694885 239.0 341.109192 602.0 342.115112 615.0 383.116089 416.0 384.126892 736.0 427.182892 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340680 PEPMASS=231.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.1547 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_05:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340680 SCANS=19141 87.0149 94.0 94.950996 20.0 112.990196 38.0 124.889503 22.0 128.009003 14.0 131.000793 551.0 132.1297 29.0 141.042099 22.0 143.938797 57.0 145.003204 21.0 154.906601 13.0 157.812805 45.0 158.925995 26.0 159.947998 78.0 161.096802 11.0 162.844604 91.0 164.126404 22.0 167.189499 14.0 169.036499 508.0 175.990295 23.0 184.011993 29.0 184.880295 537.0 185.916702 354.0 186.958099 161.0 187.927994 999.0 189.117493 17.0 189.984802 37.0 194.208694 17.0 195.018707 24.0 200.821198 21.0 202.9375 59.0 204.146805 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340681 PEPMASS=493.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.2092 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ128_neg_1:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340681 SCANS=19142 59.012901 543.0 71.012604 315.0 71.049797 227.0 72.991699 252.0 75.008102 287.0 85.028603 422.0 87.007599 323.0 95.4356 189.0 96.959297 447.0 112.984901 226.0 113.023598 540.0 193.034302 391.0 225.192307 491.0 291.539612 230.0 317.212402 283.0 433.451385 256.0 493.244385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340682 PEPMASS=380.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 160.0755 Da; putative annotation: N/A; putative formula: C8H8N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340682 SCANS=19143 58.0289 146.0 59.012798 559.0 71.012901 251.0 72.992104 291.0 73.028503 136.0 75.007797 111.0 80.964104 111.0 83.012901 121.0 85.028603 267.0 86.023804 105.0 87.007797 293.0 89.023399 135.0 96.959099 196.0 97.028603 181.0 99.007797 140.0 100.039398 924.0 101.023499 315.0 108.044701 100.0 110.023903 212.0 111.044403 112.0 112.039497 999.0 113.023499 248.0 123.044197 110.0 124.039597 226.0 126.055199 123.0 127.039299 171.0 128.0345 327.0 136.039597 125.0 138.055298 123.0 142.050293 106.0 150.055405 108.0 154.0504 139.0 161.096603 122.0 163.076202 107.0 187.112701 116.0 202.071899 411.0 204.102997 141.0 205.086502 140.0 210.626801 142.0 229.0867 111.0 230.1185 103.0 231.102997 126.0 291.136414 101.0 335.125793 112.0 337.091797 123.0 379.070404 243.0 379.114105 507.0 380.067993 119.0 380.101288 320.0 380.158905 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340683 PEPMASS=669.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 488.1297 Da; putative annotation: N/A; putative formula: C23H21N8OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340683 SCANS=19144 59.013401 76.0 71.013496 25.0 89.0243 129.0 101.0243 204.0 103.039703 26.0 113.024902 14.0 119.034897 123.0 143.034607 19.0 145.050797 34.0 163.061096 256.0 205.071594 999.0 247.056305 12.0 247.082199 294.0 307.102905 16.0 325.113892 261.0 669.202698 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340684 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 286.1207 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340684 SCANS=19145 57.0336 328.0 59.012798 792.0 69.033699 244.0 71.013 363.0 72.992104 999.0 73.028397 882.0 75.007698 466.0 81.033798 314.0 83.012901 319.0 83.049301 294.0 85.028503 519.0 87.007797 682.0 87.044403 238.0 95.0494 256.0 97.028603 449.0 99.008102 293.0 99.044296 468.0 101.023697 476.0 107.049599 290.0 109.028702 373.0 111.008202 294.0 111.044197 409.0 113.023598 387.0 113.059799 268.0 115.039101 248.0 115.919701 288.0 116.9282 330.0 121.065399 309.0 123.044403 320.0 125.059799 342.0 137.060303 383.0 139.039703 237.0 151.075806 350.0 153.054504 235.0 161.060699 255.0 163.076096 418.0 165.054901 237.0 187.075897 238.0 201.091797 255.0 217.0867 272.0 218.952805 682.0 218.979797 414.0 243.104095 259.0 257.118713 375.0 285.113586 282.0 287.129791 234.0 343.153595 289.0 373.134003 324.0 405.159912 284.0 463.166199 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340685 PEPMASS=426.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 83.038 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340685 SCANS=19146 53.370201 147.0 55.128201 147.0 56.2934 143.0 59.012501 265.0 68.131302 149.0 68.718697 176.0 71.012604 224.0 74.897301 130.0 78.984497 142.0 82.876701 130.0 85.028297 200.0 87.007599 201.0 88.986801 164.0 89.0233 254.0 91.892403 141.0 94.8311 145.0 96.9589 161.0 100.0392 575.0 101.023201 161.0 112.0392 525.0 113.023201 295.0 114.396103 151.0 119.034302 128.0 128.034195 187.0 149.798492 164.0 154.049698 158.0 165.199799 169.0 184.061295 135.0 202.072006 252.0 206.969406 150.0 220.307297 390.0 220.320801 825.0 277.529694 149.0 285.434601 134.0 296.165802 163.0 357.511993 128.0 380.155304 999.0 388.663788 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340686 PEPMASS=360.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 140.0589 Da; putative annotation: N/A; putative formula: C6H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340686 SCANS=19147 51.333 50.0 59.0135 138.0 63.7444 51.0 65.109596 51.0 68.638603 50.0 89.0242 70.0 100.040199 84.0 101.0242 162.0 110.5299 49.0 119.035004 273.0 139.051407 999.0 154.267303 58.0 202.146301 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340687 PEPMASS=232.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Asn (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:5634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340687 SCANS=19148 55.316002 47.0 59.011902 81.0 59.698898 48.0 70.028099 410.0 73.038902 728.0 92.860397 56.0 96.007401 829.0 113.033699 72.0 114.0177 567.0 127.049202 95.0 131.044601 280.0 170.055695 999.0 188.066101 290.0 193.558701 57.0 214.082703 238.0 232.093002 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340688 PEPMASS=616.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 273.0865 Da; putative annotation: N/A; putative formula: C12H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340688 SCANS=19149 55.017399 87.0 58.028301 171.0 58.723 53.0 59.0126 325.0 71.012299 221.0 71.229797 72.0 83.012299 283.0 85.028 130.0 87.007202 999.0 89.023003 158.0 91.794502 95.0 93.651199 70.0 100.039001 120.0 101.022797 191.0 109.028 151.0 113.022797 162.0 119.033997 83.0 124.990196 78.0 126.054703 302.0 138.054794 141.0 142.0495 149.0 154.049301 98.0 163.060501 101.0 168.064697 90.0 290.087585 441.0 332.198303 74.0 616.21283 657.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340689 PEPMASS=330.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 151.0634 Da; putative annotation: N/A; putative formula: C8H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340689 SCANS=19150 59.0131 192.0 61.278099 61.0 71.0131 157.0 79.995903 61.0 80.000298 56.0 85.028999 89.0 89.024101 396.0 92.659203 57.0 92.734497 59.0 101.024002 177.0 107.733101 58.0 108.517403 55.0 111.007698 57.0 113.024002 160.0 115.039597 82.0 119.034401 241.0 123.008102 136.0 125.0242 139.0 129.210007 55.0 139.003098 169.0 143.034607 68.0 151.003693 500.0 161.979095 58.0 168.310104 57.0 169.014297 999.0 179.056107 534.0 188.632996 54.0 192.795593 71.0 193.658096 69.0 211.023499 219.0 244.822906 79.0 245.159607 63.0 271.045685 288.0 301.741302 57.0 302.388702 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340690 PEPMASS=426.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 247.0096 Da; putative annotation: N/A; putative formula: C8H5N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:8524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340690 SCANS=19151 56.449699 58.0 59.012501 391.0 61.9869 621.0 65.375702 70.0 71.012497 345.0 73.028099 99.0 75.007401 343.0 75.390503 61.0 78.7649 64.0 85.355797 65.0 87.007301 167.0 89.023003 547.0 92.176399 142.0 99.007401 186.0 101.023003 266.0 112.9841 148.0 113.023003 166.0 119.033699 100.0 135.0439 252.0 142.076797 73.0 145.028397 110.0 146.964203 258.0 149.044296 184.0 152.800903 75.0 154.994598 124.0 158.908997 162.0 161.023605 320.0 161.044998 77.0 174.955597 110.0 179.034805 134.0 179.055405 969.0 201.016205 300.0 204.956696 232.0 204.992599 106.0 221.044495 126.0 230.364395 72.0 235.118896 140.0 265.072113 92.0 279.038086 84.0 363.069 999.0 364.071991 209.0 379.161896 683.0 380.164307 177.0 381.174286 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340691 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 141.9388 Da; putative annotation: N/A; putative formula: CH2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:7331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340691 SCANS=19152 57.0331 350.0 59.012402 999.0 61.9869 186.0 71.012299 420.0 71.048798 146.0 72.991501 195.0 73.027802 255.0 74.023201 446.0 75.007202 647.0 76.021103 110.0 76.968697 107.0 79.955803 410.0 80.963799 105.0 83.048798 145.0 85.027901 886.0 87.007202 216.0 89.023003 142.0 94.979301 133.0 95.012398 146.0 96.958702 148.0 99.007202 269.0 109.064697 82.0 113.022903 646.0 115.038696 135.0 117.017998 106.0 119.049004 92.0 127.049202 151.0 130.982407 82.0 133.064606 157.0 135.0802 407.0 141.072998 94.0 141.091003 98.0 143.106506 541.0 145.060593 364.0 146.9599 548.0 149.0961 209.0 174.955093 292.0 207.138596 125.0 216.921707 149.0 225.148895 116.0 227.107193 243.0 229.053802 181.0 235.133698 118.0 245.078003 114.0 249.148804 95.0 255.160202 145.0 277.040588 115.0 287.151215 95.0 287.187103 217.0 299.188202 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340692 PEPMASS=629.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 436.0977 Da; putative annotation: N/A; putative formula: C26H17N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340692 SCANS=19153 52.024101 209.0 57.313 255.0 57.901501 257.0 59.013 283.0 66.427902 215.0 72.992599 289.0 73.028801 445.0 73.4664 233.0 73.858803 214.0 83.630302 261.0 85.029099 531.0 89.943604 258.0 91.913597 325.0 92.512497 249.0 96.085297 243.0 96.727303 261.0 96.959801 434.0 101.024101 328.0 105.399498 295.0 113.024399 999.0 131.035095 681.0 135.029907 982.0 165.040802 289.0 167.128998 294.0 175.025101 608.0 181.966995 274.0 209.404907 338.0 294.484985 315.0 401.520599 343.0 462.850311 320.0 533.040771 326.0 560.71228 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340693 PEPMASS=237.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 78.0328 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:5887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340693 SCANS=19154 88.041 240.0 89.030403 43.0 89.0457 156.0 91.018303 33.0 91.056297 81.0 92.058899 65.0 104.060699 99.0 107.051598 47.0 108.0205 24.0 108.0271 35.0 115.053596 49.0 118.066101 62.0 119.046097 19.0 121.030403 69.0 122.033302 38.0 124.020699 89.0 129.0327 45.0 131.050598 117.0 132.032501 39.0 133.025696 20.0 133.033401 39.0 136.064499 27.0 143.053696 150.0 146.040802 41.0 147.044006 441.0 148.044403 28.0 148.054703 159.0 149.055496 56.0 158.039597 100.0 159.044205 999.0 160.053207 551.0 163.036804 58.0 164.891098 102.0 165.069595 44.0 165.078796 44.0 175.076904 450.0 176.041901 30.0 178.065399 76.0 193.082306 47.0 204.040604 65.0 219.066696 603.0 237.096298 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340694 PEPMASS=597.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 446.1569 Da; putative annotation: N/A; putative formula: C17H27N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C6:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340694 SCANS=19155 59.0131 712.0 71.013298 272.0 78.789803 152.0 86.090103 168.0 89.024101 789.0 101.910599 238.0 119.034798 285.0 151.059097 207.0 166.063904 592.0 179.057007 191.0 181.087204 539.0 197.044998 999.0 214.338898 197.0 217.202393 186.0 218.453293 215.0 220.798706 252.0 226.799103 211.0 263.321991 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340695 PEPMASS=967.814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 404.3092 Da; putative annotation: N/A; putative formula: C22H40N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_E_Lip_Neg:scan:4408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340695 SCANS=19156 96.9804 13.0 100.627502 14.0 102.961403 13.0 104.627701 12.0 104.8461 14.0 107.129204 14.0 107.988098 13.0 109.132103 15.0 113.6064 20.0 119.546204 15.0 122.422401 21.0 128.817505 16.0 136.055099 20.0 140.992706 17.0 165.588394 25.0 173.4039 403.0 173.412994 43.0 178.127502 21.0 248.118393 20.0 265.868805 25.0 266.812286 22.0 281.246704 999.0 299.257111 112.0 463.973602 25.0 563.501526 906.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340696 PEPMASS=366.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 215.0204 Da; putative annotation: N/A; putative formula: C5H6N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340696 SCANS=19157 66.288002 228.0 71.0121 204.0 72.016701 228.0 89.021797 247.0 97.029099 204.0 99.0084 242.0 101.0242 999.0 112.984802 233.0 113.025902 364.0 131.039902 354.0 132.0448 572.0 132.596893 170.0 132.652496 155.0 133.053604 514.0 137.023605 223.0 144.046906 126.0 161.644196 194.0 189.041199 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340697 PEPMASS=276.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 79.9466 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340697 SCANS=19158 134.036896 583.0 135.039703 999.0 137.056305 98.0 150.065201 514.0 152.066696 103.0 178.021301 56.0 179.033401 786.0 181.033005 480.0 194.050293 292.0 194.056198 876.0 196.062103 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340698 PEPMASS=129.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 40.03 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:4969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340698 SCANS=19159 71.0121 463.0 72.007698 88.0 72.991501 154.0 74.022903 66.0 81.007797 642.0 82.351196 63.0 83.049103 59.0 85.027802 339.0 85.039101 88.0 85.0644 118.0 86.023102 357.0 86.346298 74.0 88.986702 71.0 89.0131 284.0 90.008301 103.0 99.018402 505.0 101.023003 197.0 101.034203 95.0 102.008003 75.0 102.021202 357.0 111.018799 195.0 127.831299 73.0 129.018707 164.0 129.031296 870.0 129.0448 309.0 129.054398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340699 PEPMASS=928.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 335.1151 Da; putative annotation: N/A; putative formula: C12H21N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340699 SCANS=19160 53.192501 162.0 56.717701 197.0 81.220596 195.0 101.022903 349.0 103.800598 236.0 119.316399 208.0 120.080498 830.0 124.0755 549.0 125.131897 218.0 232.931503 241.0 245.165695 534.0 260.186615 233.0 291.169098 282.0 299.165405 864.0 461.215393 303.0 592.243591 353.0 593.260071 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340700 PEPMASS=956.703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 615.5937 Da; putative annotation: N/A; putative formula: C41H77NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340700 SCANS=19161 85.028503 139.0 87.007698 109.0 89.023598 999.0 95.012398 93.0 97.028603 93.0 101.023804 948.0 111.235603 79.0 113.023499 557.0 119.034302 256.0 143.034195 202.0 154.079697 87.0 161.044998 135.0 166.576599 100.0 179.055496 109.0 194.280396 95.0 263.072693 100.0 305.046997 299.0 362.155396 95.0 409.002014 110.0 569.366089 98.0 590.3927 125.0 632.592712 252.0 785.545776 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340701 PEPMASS=986.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 645.6361 Da; putative annotation: N/A; putative formula: C42H83N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SPC-WM_n:scan:6952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340701 SCANS=19162 85.028801 182.0 89.023804 999.0 101.023697 886.0 113.023804 729.0 115.920601 140.0 119.034203 420.0 131.0336 134.0 143.034393 141.0 161.044601 171.0 174.955795 324.0 179.054901 198.0 221.065796 161.0 268.418213 166.0 305.037292 529.0 313.788605 144.0 320.168701 159.0 646.407776 162.0 662.640381 259.0 834.528625 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340702 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 186.0168 Da; putative annotation: N/A; putative formula: C7H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_139:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340702 SCANS=19163 51.022999 28.0 55.019699 36.0 57.0354 132.0 59.010601 69.0 59.014198 897.0 68.362099 25.0 69.032303 28.0 71.010902 305.0 71.015999 344.0 72.250397 27.0 72.989899 69.0 72.994797 148.0 73.0261 92.0 73.031197 196.0 75.004898 37.0 75.010101 180.0 83.0131 39.0 85.029198 999.0 85.034401 49.0 87.007103 406.0 87.043503 643.0 87.049896 64.0 89.022202 110.0 95.009903 121.0 95.0177 100.0 97.0261 37.0 97.031799 42.0 99.003799 152.0 99.011902 282.0 101.018898 74.0 101.0271 182.0 103.005402 52.0 113.024101 758.0 113.032402 51.0 115.003197 140.0 115.039803 237.0 117.018799 158.0 125.021004 131.0 129.015503 68.0 129.025497 41.0 136.888306 28.0 139.492599 28.0 142.020294 35.0 142.031799 61.0 143.026199 93.0 143.040497 188.0 162.673599 27.0 170.548294 28.0 178.270203 56.0 224.180603 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340703 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340703 SCANS=19164 48.019199 98.0 52.455299 65.0 55.079899 78.0 66.114403 75.0 71.637604 98.0 74.832802 91.0 91.424202 75.0 98.336998 153.0 101.679497 111.0 110.5009 68.0 113.024902 159.0 129.212601 117.0 133.602402 104.0 134.044693 107.0 134.467194 78.0 145.731903 85.0 146.080994 999.0 151.061295 65.0 153.056396 133.0 158.361801 65.0 161.064102 153.0 174.928802 78.0 176.238007 68.0 193.063004 124.0 198.075394 75.0 199.067795 176.0 201.1026 133.0 203.036407 107.0 203.9487 114.0 204.139496 94.0 206.060593 228.0 213.025604 107.0 213.932602 120.0 215.065994 130.0 218.101501 351.0 221.136703 81.0 230.059692 104.0 242.978699 68.0 244.009003 130.0 250.190201 65.0 263.674408 68.0 264.902191 130.0 267.935608 107.0 298.412903 111.0 308.135712 251.0 326.044098 91.0 328.197601 65.0 380.160614 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340704 PEPMASS=637.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 460.284 Da; putative annotation: N/A; putative formula: C21H44N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340704 SCANS=19165 57.0336 241.0 59.012798 579.0 65.302002 109.0 68.994698 309.0 69.033699 234.0 71.012802 377.0 72.992203 358.0 73.028503 272.0 75.007698 189.0 83.012703 148.0 83.049301 238.0 85.028397 540.0 87.007797 428.0 87.043999 301.0 95.048897 109.0 97.028397 313.0 99.007896 731.0 99.044197 261.0 101.023499 177.0 107.049202 141.0 109.064697 144.0 111.007599 142.0 111.0439 137.0 112.984497 547.0 113.023598 651.0 115.039101 187.0 119.049698 118.0 141.0186 999.0 145.028198 129.0 153.017502 122.0 159.028793 230.0 175.076599 172.0 203.071198 118.0 219.473907 237.0 219.4991 163.0 237.149002 103.0 253.143997 103.0 263.129913 101.0 273.150787 118.0 289.144714 198.0 291.160187 220.0 302.117798 102.0 305.140015 114.0 307.155914 162.0 331.190399 190.0 477.28421 885.0 478.289398 315.0 479.291992 130.0 487.1362 105.0 637.333801 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340705 PEPMASS=219.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 26.0146 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:4365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340705 SCANS=19166 36.963699 666.0 43.014301 285.0 55.0121 333.0 59.007801 666.0 59.790901 285.0 61.985199 285.0 65.0121 285.0 71.008598 285.0 73.022903 666.0 83.010597 285.0 85.028 999.0 87.009201 333.0 89.001297 285.0 97.027603 666.0 99.0103 285.0 109.020798 285.0 113.014297 285.0 117.017403 285.0 132.081696 285.0 133.988007 285.0 141.017807 285.0 144.036194 285.0 147.963898 285.0 156.034103 285.0 157.027496 285.0 159.043396 285.0 161.048904 285.0 163.022202 285.0 175.026505 285.0 176.997299 285.0 218.495804 285.0 219.173599 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340706 PEPMASS=1169.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1008.3388 Da; putative annotation: N/A; putative formula: C50H52N6O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:46:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340706 SCANS=19167 70.054298 14.0 71.013901 464.0 73.029602 197.0 83.014397 89.0 85.030296 22.0 89.025002 349.0 90.794899 14.0 95.014603 40.0 97.030296 227.0 101.025299 633.0 101.031303 29.0 103.775597 16.0 110.378197 15.0 113.025703 189.0 115.041397 21.0 119.035698 133.0 125.025597 21.0 131.035599 32.0 143.034805 150.0 161.044495 999.0 163.063797 16.0 179.054398 366.0 185.589294 15.0 189.841599 17.0 221.065994 398.0 228.395004 18.0 250.697296 16.0 263.075989 17.0 281.088806 37.0 290.499115 18.0 341.10849 124.0 371.513489 19.0 383.119598 169.0 425.131104 86.0 427.957611 18.0 443.141815 19.0 545.169922 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340707 PEPMASS=257.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 48.0209 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340707 SCANS=19168 59.012299 22.0 60.793999 17.0 65.840202 16.0 69.033203 25.0 70.407097 48.0 74.878502 16.0 76.295601 18.0 79.178902 18.0 81.033203 21.0 93.033302 100.0 95.048798 20.0 95.080299 18.0 96.778603 18.0 99.007202 19.0 108.020203 23.0 109.028297 28.0 109.0644 22.0 110.8069 18.0 111.007301 21.0 111.0439 26.0 111.240601 18.0 113.352997 21.0 116.738403 18.0 118.471901 17.0 121.027901 231.0 122.035896 173.0 123.080002 32.0 125.022499 26.0 125.095703 27.0 149.023102 66.0 150.019104 37.0 150.030807 586.0 151.074905 42.0 165.053894 76.0 169.085205 31.0 175.152603 18.0 178.532196 21.0 180.041306 71.0 181.063599 22.0 194.020996 131.0 195.065002 64.0 197.044205 34.0 209.0448 999.0 209.062103 17.0 213.075607 55.0 214.072495 25.0 239.055099 83.0 257.029694 57.0 257.066406 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340708 PEPMASS=276.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:2317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340708 SCANS=19169 69.125 24.0 73.437103 30.0 87.263702 26.0 97.839996 26.0 100.480598 27.0 106.2257 24.0 116.049599 37.0 130.065704 28.0 144.044296 999.0 144.055695 50.0 158.089706 39.0 188.016907 39.0 188.034302 864.0 232.024796 511.0 276.016388 53.0 276.058502 27.0 276.088501 39.0 276.117401 80.0 276.153595 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340709 PEPMASS=149.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 24.9372 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:6788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340709 SCANS=19170 65.013802 56.0 65.998802 85.0 67.030998 795.0 79.032402 92.0 79.958702 248.0 80.966499 62.0 81.042397 999.0 91.029602 66.0 97.989799 343.0 105.956596 357.0 106.006599 428.0 107.027802 502.0 108.022301 216.0 108.0289 216.0 108.0541 577.0 109.042603 290.0 110.048897 109.0 121.997002 230.0 123.020798 385.0 149.997101 680.0 150.025299 595.0 150.045898 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340710 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 14.0147 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340710 SCANS=19171 63.6343 51.0 68.107201 48.0 69.033501 54.0 70.941101 126.0 70.944504 59.0 71.675201 53.0 81.033501 73.0 83.081596 59.0 108.020302 195.0 109.028198 67.0 123.0438 999.0 134.228104 63.0 138.963806 64.0 139.075302 79.0 139.111404 62.0 151.039001 470.0 183.065201 441.0 183.102005 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340711 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 158.0217 Da; putative annotation: TRICARBALLYLIC ACID; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340711 SCANS=19172 59.013401 217.0 71.013702 433.0 83.013702 192.0 87.008698 270.0 89.024399 598.0 99.008698 350.0 101.0243 294.0 113.024498 353.0 119.034203 206.0 127.004204 901.0 150.016296 191.0 157.014206 999.0 175.024597 306.0 179.055695 294.0 205.087708 195.0 217.8862 198.0 337.077301 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340712 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 280.1679 Da; putative annotation: N/A; putative formula: C9H24N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340712 SCANS=19173 52.194199 108.0 52.940701 111.0 56.216801 111.0 58.6604 118.0 59.012699 275.0 61.3619 115.0 63.968498 109.0 68.212402 262.0 68.216103 225.0 71.012398 254.0 89.023003 829.0 96.686699 120.0 97.0047 142.0 101.023102 330.0 102.564598 106.0 107.247803 111.0 112.9841 999.0 113.023201 178.0 119.033501 383.0 137.475098 123.0 139.039398 120.0 156.9823 127.0 161.044403 161.0 179.054901 740.0 183.984207 102.0 202.333298 117.0 413.217987 545.0 459.220001 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340713 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 504.3107 Da; putative annotation: N/A; putative formula: C22H46N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340713 SCANS=19174 59.0126 42.0 71.012497 153.0 73.028397 39.0 76.142799 35.0 92.448997 37.0 99.500504 31.0 101.023003 45.0 113.022903 64.0 146.452499 34.0 161.0448 268.0 239.818207 33.0 259.899689 36.0 351.445801 41.0 352.588013 34.0 383.258514 44.0 619.34198 79.0 665.354187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340714 PEPMASS=583.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C15H18N10O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A4:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340714 SCANS=19175 59.013302 48.0 61.1059 20.0 66.828102 18.0 71.013298 78.0 71.168602 17.0 80.0429 19.0 80.1707 20.0 85.029404 23.0 86.832298 20.0 87.008499 26.0 87.207703 24.0 89.024002 20.0 96.992897 17.0 97.786003 19.0 99.0084 21.0 101.024498 40.0 113.025002 34.0 121.029602 49.0 123.009003 23.0 125.024498 21.0 137.024307 50.0 138.032303 73.0 153.017807 21.0 153.055603 194.0 166.998901 29.0 176.011398 25.0 177.019196 27.0 181.014694 66.0 182.022293 273.0 183.030304 78.0 191.035797 41.0 196.037598 49.0 197.0457 999.0 209.045898 33.0 211.025604 60.0 211.0616 62.0 212.063293 21.0 219.067093 37.0 226.048492 518.0 226.070801 25.0 227.056702 63.0 228.882202 20.0 241.071899 935.0 251.056793 35.0 268.004395 23.0 326.064514 91.0 336.385498 24.0 341.088013 220.0 401.124115 26.0 583.167175 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340715 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 58.006 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340715 SCANS=19176 52.131802 71.0 59.012798 401.0 70.4067 68.0 71.012802 169.0 71.9459 82.0 73.028397 157.0 75.007698 798.0 83.012497 89.0 87.008003 146.0 89.023399 326.0 97.028503 187.0 101.023003 335.0 104.033798 83.0 113.023399 151.0 128.034195 133.0 130.826996 71.0 131.033905 118.0 132.408401 77.0 141.018707 171.0 149.044495 124.0 161.044601 83.0 164.239197 84.0 196.932007 72.0 217.658493 79.0 239.568802 71.0 264.098206 101.0 274.119202 64.0 280.304901 81.0 307.142487 158.0 309.111389 80.0 312.119293 80.0 325.151489 97.0 326.796204 72.0 339.13089 400.0 351.128693 78.0 358.151215 76.0 363.088593 73.0 369.140686 277.0 399.112213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340716 PEPMASS=467.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.0948 Da; putative annotation: N/A; putative formula: C12H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340716 SCANS=19177 64.915199 326.0 69.033401 335.0 71.012398 868.0 73.028198 756.0 83.012497 361.0 85.027702 383.0 86.707298 377.0 89.023003 650.0 101.023003 889.0 104.0149 304.0 113.022903 792.0 113.756897 381.0 114.364998 337.0 139.921402 294.0 145.889297 485.0 148.947403 334.0 161.044296 569.0 162.892197 665.0 163.295303 382.0 179.052902 344.0 221.065308 999.0 224.360107 325.0 401.100494 361.0 466.919006 583.0 467.133911 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340717 PEPMASS=349.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 170.1062 Da; putative annotation: N/A; putative formula: C8H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:8180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340717 SCANS=19178 71.013 160.0 71.013298 320.0 71.013496 483.0 71.013802 457.0 71.014099 281.0 82.029297 226.0 82.029602 337.0 82.029999 318.0 82.030296 201.0 89.023903 184.0 89.0243 280.0 89.024696 259.0 89.025101 153.0 94.0289 391.0 94.029297 710.0 94.0298 999.0 94.030197 873.0 94.030602 532.0 94.031097 211.0 101.023804 209.0 101.0243 298.0 101.024803 250.0 123.056198 161.0 124.039497 252.0 124.0401 357.0 124.040802 315.0 124.041397 184.0 126.055099 285.0 126.055801 434.0 126.056503 398.0 126.057098 239.0 145.096893 197.0 145.097702 337.0 145.098602 405.0 145.099396 291.0 145.100204 155.0 187.105499 173.0 187.106705 475.0 187.107895 802.0 187.1091 958.0 187.110306 690.0 187.111496 375.0 229.115204 227.0 229.116898 510.0 229.1185 820.0 229.120193 897.0 229.121796 618.0 229.123505 329.0 241.117996 213.0 241.119797 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340718 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 16.9999 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340718 SCANS=19179 57.5867 178.0 66.117401 182.0 86.351501 194.0 116.3106 206.0 117.541 191.0 128.050598 299.0 128.238495 204.0 133.737793 214.0 144.045303 790.0 146.061295 937.0 162.983093 402.0 190.050705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340719 PEPMASS=509.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 318.0014 Da; putative annotation: N/A; putative formula: C7H14N2O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340719 SCANS=19180 59.0131 194.0 71.013199 89.0 85.028999 35.0 89.024002 143.0 93.034103 42.0 97.029099 67.0 101.024101 59.0 107.049896 49.0 107.664398 35.0 109.029297 98.0 113.0242 42.0 121.029198 194.0 123.008698 66.0 123.081497 51.0 125.0242 254.0 131.086304 47.0 133.029205 68.0 135.029495 51.0 135.044998 115.0 137.833801 39.0 147.044907 190.0 149.096893 569.0 150.100403 49.0 151.039993 47.0 160.016403 45.0 161.898895 46.0 163.779999 36.0 165.055603 35.0 169.014008 846.0 170.017303 53.0 173.045197 59.0 178.999207 43.0 191.056 999.0 192.059601 89.0 193.086807 521.0 203.034897 47.0 209.009094 52.0 231.030304 62.0 258.780609 37.0 259.995911 66.0 271.134613 107.0 275.020599 58.0 292.050598 39.0 300.99881 140.0 309.182587 37.0 315.123688 177.0 347.003998 43.0 359.114685 109.0 455.554688 45.0 509.057098 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340720 PEPMASS=221.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 39.9982 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_4_T10_NEG:scan:5769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340720 SCANS=19181 55.017899 177.0 55.0182 227.0 55.0186 198.0 56.994301 175.0 56.994701 284.0 56.995098 334.0 56.995499 291.0 56.995899 186.0 59.012798 230.0 59.013199 280.0 59.013699 254.0 59.014099 170.0 59.983799 460.0 59.984299 802.0 59.984699 999.0 59.985199 736.0 59.9856 402.0 60.329899 160.0 71.012199 357.0 71.012802 690.0 71.013397 997.0 71.013901 872.0 71.014503 524.0 71.015099 207.0 73.028603 175.0 73.029198 208.0 73.0298 178.0 83.012604 174.0 83.013298 229.0 83.014 212.0 85.027603 198.0 85.028297 455.0 85.029099 725.0 85.0298 695.0 85.030602 422.0 85.031303 166.0 87.008202 180.0 87.009003 194.0 101.021698 160.0 101.022598 448.0 101.023598 770.0 101.024498 920.0 101.025497 646.0 101.026497 333.0 131.0327 196.0 131.034103 254.0 131.035507 248.0 131.037003 176.0 212.499298 161.0 212.502304 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340721 PEPMASS=657.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 494.2642 Da; putative annotation: N/A; putative formula: C26H34N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340721 SCANS=19182 50.137001 27.0 53.251801 21.0 55.017899 32.0 57.0336 57.0 59.0098 28.0 59.012901 799.0 69.033798 74.0 71.0131 316.0 72.992302 43.0 73.024696 27.0 73.028702 402.0 81.033997 43.0 83.049698 37.0 85.0289 330.0 85.033798 24.0 86.000298 133.0 87.008202 342.0 87.044502 157.0 89.023804 148.0 91.890099 32.0 99.008698 39.0 99.044899 37.0 101.024101 191.0 103.039703 152.0 109.029404 42.0 113.0242 52.0 115.039803 326.0 119.034599 78.0 127.040001 128.0 131.034805 418.0 141.091995 999.0 143.034698 539.0 145.050507 188.0 159.102798 32.0 163.060898 431.0 163.073898 26.0 169.108307 29.0 169.123199 911.0 169.138306 22.0 183.012299 42.0 187.134201 38.0 205.071503 581.0 247.081802 133.0 291.108307 30.0 311.223511 117.0 325.184509 63.0 451.218109 606.0 479.249695 438.0 621.247314 29.0 621.347473 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340722 PEPMASS=837.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 644.3625 Da; putative annotation: N/A; putative formula: C43H44N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340722 SCANS=19183 59.013699 280.0 63.079601 184.0 71.013901 404.0 72.993202 253.0 77.986099 152.0 85.0299 245.0 97.029701 216.0 99.009003 183.0 99.402 179.0 100.369301 207.0 105.459297 172.0 113.024498 538.0 116.928703 258.0 117.636299 199.0 148.644806 209.0 154.149994 183.0 154.895401 179.0 180.311203 183.0 193.035599 260.0 213.655701 183.0 215.852493 999.0 239.416199 185.0 345.710388 222.0 351.057495 254.0 447.120789 178.0 659.201599 202.0 837.393982 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340723 PEPMASS=256.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 43.9211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ_CY:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340723 SCANS=19184 52.735901 30.0 122.679398 40.0 122.969101 98.0 123.044403 79.0 138.964096 267.0 154.959198 139.0 166.959198 396.0 169.044296 730.0 182.953995 719.0 210.949005 999.0 212.961807 50.0 213.034607 917.0 219.067596 130.0 221.040604 36.0 228.9599 560.0 228.984497 21.0 244.481705 31.0 257.0242 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340724 PEPMASS=301.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 136.0304 Da; putative annotation: N/A; putative formula: C5H5N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340724 SCANS=19185 57.033901 11.0 59.0131 13.0 71.013199 10.0 72.992401 23.0 75.008202 149.0 78.958504 31.0 85.028999 55.0 87.008202 15.0 88.987602 18.0 96.9692 13.0 99.008499 24.0 101.024101 19.0 102.055801 170.0 103.059097 18.0 110.985199 33.0 129.019196 103.0 135.0298 132.0 144.066406 17.0 147.029602 28.0 165.040298 999.0 166.043594 66.0 174.077103 42.0 189.040604 24.0 191.019699 32.0 191.056 83.0 202.072006 23.0 242.079605 25.0 264.108612 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340725 PEPMASS=439.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 98.0274 Da; putative annotation: N/A; putative formula: C7H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340725 SCANS=19186 57.0336 183.0 59.012798 542.0 65.409897 151.0 71.012901 195.0 72.992104 446.0 73.028503 480.0 75.007301 190.0 85.028397 263.0 87.007599 343.0 87.044197 161.0 95.0494 177.0 97.028 230.0 99.007599 181.0 99.0438 256.0 101.023201 194.0 107.048897 154.0 108.043999 184.0 111.043503 174.0 112.985001 251.0 113.024101 180.0 116.927803 286.0 123.044098 187.0 124.040298 172.0 125.023399 239.0 127.038696 164.0 138.055695 160.0 153.054306 148.0 160.841202 212.0 167.072006 146.0 207.949295 133.0 220.690201 999.0 261.150604 148.0 291.090302 156.0 303.153412 181.0 365.655396 151.0 393.161407 159.0 439.129608 650.0 439.163605 634.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340726 PEPMASS=739.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 480.4598 Da; putative annotation: N/A; putative formula: C30H61N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2hi_neg:scan:10034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340726 SCANS=19187 54.3643 156.0 55.183102 157.0 69.040199 170.0 75.236099 158.0 78.957497 999.0 78.975899 187.0 84.724403 196.0 92.216301 231.0 92.221199 309.0 96.967903 220.0 101.854103 170.0 117.043198 209.0 121.286003 182.0 129.870499 195.0 241.009201 266.0 384.209686 225.0 409.901306 245.0 553.468323 228.0 553.987793 215.0 577.426025 248.0 619.443176 408.0 631.400513 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340727 PEPMASS=809.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 648.2842 Da; putative annotation: N/A; putative formula: C31H46N4O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340727 SCANS=19188 55.017601 147.0 58.004601 53.0 59.012402 103.0 69.033203 103.0 71.012497 613.0 73.028099 211.0 79.017601 163.0 81.033096 83.0 83.012497 335.0 85.028099 456.0 95.012604 139.0 97.028198 253.0 99.0075 412.0 101.023201 339.0 109.028099 78.0 113.023201 999.0 114.030602 43.0 115.038803 203.0 124.015503 89.0 125.023201 225.0 127.039001 50.0 139.0392 131.0 142.026001 141.0 143.033997 444.0 157.049606 368.0 161.044403 226.0 175.060394 269.0 249.097504 76.0 305.124298 69.0 439.18219 70.0 453.195892 58.0 481.190094 84.0 495.20871 203.0 509.224396 51.0 513.213928 49.0 541.209717 49.0 555.230225 64.0 573.239685 266.0 587.255615 84.0 601.265991 71.0 643.278625 49.0 657.254211 72.0 671.276611 310.0 685.292725 196.0 689.284912 52.0 703.299927 72.0 713.283813 89.0 731.296509 273.0 763.326782 368.0 809.331604 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340728 PEPMASS=317.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 60.03 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_7HRS_A_LIPID_035_NEG_24Mar16_Legolas_Mclass:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340728 SCANS=19189 99.272003 21.0 170.102295 27.0 185.156906 39.0 195.154007 63.0 211.136002 238.0 211.869904 24.0 221.436096 37.0 226.236603 36.0 229.244797 105.0 239.223404 144.0 254.291397 29.0 257.139008 999.0 273.178986 87.0 275.347107 26.0 299.159698 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340729 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 370.1111 Da; putative annotation: N/A; putative formula: C13H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340729 SCANS=19190 89.024902 99.0 99.488098 73.0 101.025497 178.0 110.293297 59.0 112.986397 73.0 113.024902 77.0 119.0354 110.0 122.782303 59.0 123.836502 55.0 125.025398 61.0 161.047302 108.0 173.547699 491.0 179.057602 251.0 207.8116 61.0 221.068497 194.0 323.101898 221.0 383.123596 230.0 503.168793 234.0 545.179321 999.0 545.259827 73.0 546.180176 100.0 605.199829 223.0 665.219177 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340730 PEPMASS=453.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 275.009 Da; putative annotation: N/A; putative formula: C13H11NP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:3189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340730 SCANS=19191 79.955704 116.0 79.956398 213.0 79.9571 293.0 79.957703 242.0 79.958397 144.0 79.959099 54.0 80.964699 42.0 80.965401 69.0 80.966103 35.0 107.036003 54.0 107.037102 92.0 107.038101 104.0 107.0392 69.0 107.040199 34.0 118.028503 36.0 118.029701 67.0 118.030899 58.0 134.057007 67.0 134.058502 175.0 134.059998 290.0 134.061401 340.0 134.062897 243.0 134.064407 134.0 134.065903 42.0 150.053604 60.0 150.055298 91.0 150.057098 83.0 150.058807 50.0 163.023193 36.0 163.025208 67.0 163.027206 94.0 163.029205 82.0 163.031097 50.0 178.044403 121.0 178.0466 342.0 178.048904 579.0 178.051193 704.0 178.053406 518.0 178.055695 294.0 178.057907 100.0 178.060196 36.0 257.99231 32.0 257.996185 163.0 258.000214 474.0 258.004089 806.0 258.007996 999.0 258.011902 746.0 258.0159 426.0 258.019806 142.0 258.023712 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340731 PEPMASS=245.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 65.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340731 SCANS=19192 57.0331 29.0 59.012501 326.0 61.9869 67.0 71.012398 140.0 72.991699 72.0 75.007202 274.0 78.957603 104.0 81.032997 39.0 83.012398 73.0 85.028 230.0 87.007202 109.0 89.022903 311.0 92.926498 939.0 94.9235 488.0 96.920601 58.0 96.958603 261.0 96.9683 27.0 97.028198 58.0 99.007202 74.0 100.038902 25.0 101.022797 98.0 103.001999 31.0 110.070999 26.0 113.022697 52.0 113.033798 68.0 115.002296 113.0 119.033699 49.0 124.005997 90.0 129.0177 128.0 129.035004 47.0 131.033401 163.0 135.028595 166.0 147.045898 93.0 150.885498 38.0 152.882904 28.0 154.060699 29.0 161.044403 372.0 162.048096 30.0 165.039398 145.0 168.076508 30.0 175.023605 233.0 176.898499 73.0 177.039505 25.0 179.038895 27.0 179.055099 999.0 180.058304 57.0 191.054993 64.0 193.035004 36.0 195.050201 309.0 243.017105 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340732 PEPMASS=405.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340732 SCANS=19193 72.992798 13.0 83.050201 37.0 93.0345 21.0 107.013802 18.0 109.029503 61.0 111.045197 17.0 121.029503 65.0 122.037598 12.0 123.0093 11.0 123.045303 194.0 135.008896 15.0 137.024506 155.0 149.024597 42.0 150.032303 219.0 151.003296 26.0 153.019501 29.0 155.035294 33.0 164.047806 12.0 165.055801 149.0 179.034897 10.0 180.042801 14.0 194.022003 82.0 209.045593 775.0 239.056198 630.0 242.058395 46.0 243.065704 42.0 283.058899 10.0 297.062103 25.0 298.08371 12.0 313.107391 20.0 315.088013 70.0 316.095398 14.0 331.118988 29.0 342.089386 20.0 343.118195 27.0 345.099915 12.0 357.098297 77.0 361.128815 21.0 369.098785 27.0 375.109985 31.0 387.108185 43.0 405.119293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340733 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_079:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340733 SCANS=19194 57.033401 636.0 59.0126 999.0 69.033897 193.0 71.012703 334.0 72.991898 815.0 73.028198 473.0 80.963501 212.0 81.033401 249.0 83.049599 297.0 85.028503 349.0 87.007401 485.0 95.049301 364.0 97.027901 274.0 97.064697 192.0 101.023102 188.0 105.070099 197.0 107.049301 400.0 109.065002 332.0 111.007301 211.0 111.043297 325.0 112.039101 216.0 113.0224 253.0 115.0383 186.0 115.925598 186.0 121.0644 499.0 123.0438 369.0 123.0802 337.0 125.059898 244.0 133.065399 256.0 133.101593 370.0 135.0802 501.0 137.058701 405.0 137.0961 203.0 139.038696 189.0 139.075195 300.0 147.081207 268.0 149.059494 271.0 149.096603 377.0 151.074005 378.0 151.1129 260.0 159.078796 343.0 165.055603 208.0 165.090103 275.0 177.090195 858.0 177.123306 271.0 179.070007 227.0 195.100601 306.0 203.109802 249.0 221.077896 253.0 327.108704 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340734 PEPMASS=214.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 35.8239 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:3866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340734 SCANS=19195 59.012501 185.0 59.012901 327.0 59.013302 419.0 59.013802 309.0 59.014198 165.0 71.011902 153.0 71.012497 445.0 71.013 759.0 71.013603 965.0 71.014198 731.0 71.014702 415.0 71.015297 117.0 89.022598 265.0 89.023399 520.0 89.0242 775.0 89.025002 729.0 89.025803 453.0 89.026604 192.0 92.926102 126.0 92.926903 228.0 92.927803 304.0 92.928596 238.0 92.929497 133.0 94.922997 187.0 94.923897 401.0 94.924797 633.0 94.925598 651.0 94.926498 417.0 94.927399 187.0 101.022102 314.0 101.023003 646.0 101.024002 999.0 101.025002 993.0 101.025902 632.0 101.026901 294.0 119.0336 239.0 119.034897 315.0 119.036102 250.0 119.0373 143.0 161.044495 218.0 161.046494 160.0 161.048401 115.0 177.040604 124.0 179.054901 153.0 179.057205 154.0 215.026199 122.0 215.029205 244.0 215.032104 356.0 215.035095 301.0 215.038101 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340735 PEPMASS=565.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 368.1846 Da; putative annotation: N/A; putative formula: C20H32O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340735 SCANS=19196 57.032902 11.0 59.012402 62.0 71.012398 42.0 85.027802 11.0 89.023003 41.0 101.022697 28.0 113.022797 17.0 121.028 55.0 137.023193 20.0 138.030899 34.0 151.075302 13.0 152.082993 35.0 153.017899 13.0 153.054596 168.0 153.090805 36.0 181.013504 30.0 182.021194 44.0 183.029205 30.0 189.0914 11.0 196.037003 25.0 197.044907 999.0 205.122498 55.0 211.060806 79.0 223.134094 10.0 224.032303 19.0 225.0392 13.0 239.056 310.0 269.066895 47.0 285.061798 17.0 299.077515 109.0 327.125214 14.0 339.125214 14.0 341.088989 39.0 565.230408 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340736 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 204.0636 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-SA3-CC:scan:6040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340736 SCANS=19197 53.7169 17.0 53.986599 17.0 59.012299 137.0 60.555901 19.0 61.337502 20.0 62.594799 16.0 69.373802 21.0 70.288498 18.0 71.0121 52.0 78.229599 19.0 78.644897 20.0 85.028198 24.0 87.4757 22.0 92.049004 104.0 92.106102 23.0 92.111198 27.0 100.802002 20.0 113.832397 22.0 118.028397 57.0 121.394897 21.0 131.036407 999.0 132.044205 572.0 144.044205 39.0 144.459 20.0 146.059494 26.0 155.179504 22.0 158.060196 77.0 161.043198 36.0 174.054596 125.0 186.055603 23.0 206.468399 23.0 277.047089 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340737 PEPMASS=283.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl (2Z)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (delta mass: 43.9821 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_25b_NEG:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340737 SCANS=19198 78.9179 24.0 79.956398 156.0 80.915802 25.0 80.964302 19.0 175.111893 27.0 177.127701 11.0 183.011505 14.0 195.081406 12.0 195.138596 20.0 196.019501 10.0 209.027206 196.0 210.035095 109.0 211.042999 27.0 223.042297 17.0 224.0513 15.0 239.074402 999.0 239.130493 22.0 239.162704 14.0 242.025803 11.0 254.025406 20.0 283.064606 466.0 283.1203 20.0 283.155914 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340738 PEPMASS=249.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 83.9739 Da; putative annotation: N/A; putative formula: C3HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340738 SCANS=19199 59.012501 25.0 61.9869 35.0 71.012497 33.0 72.991699 14.0 73.028099 13.0 75.007401 53.0 85.028099 101.0 87.007301 141.0 92.178902 16.0 93.033203 26.0 99.007401 21.0 101.023003 12.0 105.017998 108.0 109.028 12.0 112.9842 230.0 113.987198 11.0 127.039101 20.0 135.028702 10.0 147.028793 30.0 152.916702 14.0 165.025101 10.0 165.039505 489.0 165.053696 15.0 173.044601 11.0 180.911102 15.0 183.985992 14.0 191.055298 999.0 192.058899 81.0 249.014496 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340739 PEPMASS=1125.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 976.4918 Da; putative annotation: N/A; putative formula: C50H64N12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-03:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340739 SCANS=19200 50.5056 127.0 51.2178 123.0 55.248699 116.0 55.894299 150.0 56.438499 115.0 57.637299 137.0 59.013302 702.0 60.350101 125.0 69.634697 142.0 71.013397 530.0 76.135399 150.0 76.962799 145.0 77.039497 167.0 85.029297 288.0 87.008499 532.0 89.0243 656.0 90.627403 149.0 91.912201 187.0 95.013702 256.0 95.714699 149.0 97.029404 174.0 101.024498 664.0 103.320099 158.0 107.797203 153.0 113.024399 999.0 119.035103 164.0 121.564903 178.0 123.451698 159.0 123.995003 157.0 125.024498 244.0 127.137299 145.0 127.478897 156.0 131.035202 214.0 135.826294 145.0 143.035004 268.0 143.205002 154.0 148.085403 141.0 148.295807 145.0 148.513596 155.0 154.097702 160.0 161.045898 196.0 168.303696 163.0 179.055893 190.0 200.360794 163.0 453.780609 180.0 525.758728 201.0 728.3526 204.0 905.214111 193.0 1038.782715 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340740 PEPMASS=791.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 598.3319 Da; putative annotation: N/A; putative formula: C26H50N2O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:5687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340740 SCANS=19201 103.004601 102.0 103.256599 43.0 112.986801 89.0 113.023399 99.0 114.559601 44.0 121.641197 51.0 131.0354 77.0 133.012802 128.0 152.977203 143.0 155.918396 65.0 175.024506 89.0 193.034607 774.0 193.285004 38.0 193.455093 61.0 194.038803 45.0 195.212006 52.0 202.9879 65.0 219.064804 58.0 248.959793 111.0 273.934296 37.0 280.005493 84.0 346.885712 38.0 382.911407 64.0 384.927002 81.0 386.934814 96.0 437.037292 38.0 501.324799 54.0 514.884094 91.0 520.910217 91.0 570.114624 78.0 635.361572 43.0 641.906189 60.0 643.740417 72.0 643.984924 52.0 654.862427 81.0 656.883423 62.0 676.818115 37.0 677.354675 689.0 677.588074 45.0 678.11499 38.0 678.307617 58.0 678.356384 999.0 678.427612 71.0 678.532104 41.0 680.294189 37.0 680.371399 48.0 700.338684 50.0 705.392822 50.0 747.314209 60.0 748.850403 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340741 PEPMASS=809.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 660.4274 Da; putative annotation: N/A; putative formula: C35H64O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:4936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340741 SCANS=19202 59.009399 12.0 59.012402 362.0 67.266098 13.0 67.269997 40.0 69.033096 22.0 71.012398 278.0 72.991699 12.0 73.028099 56.0 83.012398 146.0 85.028099 177.0 85.2715 18.0 85.2771 36.0 87.007401 85.0 89.023003 124.0 92.659302 18.0 95.012398 55.0 97.028297 55.0 99.0075 77.0 101.023102 384.0 111.0075 117.0 113.023201 734.0 119.033699 63.0 125.0233 166.0 127.038803 30.0 131.033905 595.0 137.0233 21.0 143.033997 287.0 151.038803 19.0 155.033798 36.0 161.0448 91.0 173.044998 107.0 179.033905 22.0 179.055801 34.0 197.045502 10.0 217.072098 58.0 257.067993 11.0 275.078613 46.0 473.365814 253.0 517.35498 114.0 569.385803 29.0 605.408691 999.0 605.511597 11.0 647.421875 72.0 671.418701 94.0 701.431213 20.0 749.450623 138.0 767.461792 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340742 PEPMASS=562.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 383.1523 Da; putative annotation: N/A; putative formula: C25H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF99_NEG:scan:4427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340742 SCANS=19203 52.141701 32.0 66.761002 32.0 71.013298 726.0 76.215302 29.0 83.013199 44.0 85.028999 169.0 87.008003 42.0 89.023804 955.0 95.013 123.0 101.023804 803.0 113.023697 601.0 119.034302 486.0 120.0448 44.0 120.0765 42.0 120.0811 522.0 131.033905 47.0 138.054993 71.0 143.033905 117.0 149.044403 49.0 153.319305 37.0 161.044296 112.0 164.070801 703.0 173.074295 194.0 179.055206 295.0 190.003494 34.0 250.0298 32.0 254.1465 33.0 312.138306 59.0 323.536011 35.0 338.153015 571.0 343.674713 37.0 356.162506 98.0 386.377411 40.0 434.044403 34.0 518.215576 999.0 562.207092 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340743 PEPMASS=335.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 143.9847 Da; putative annotation: N/A; putative formula: C8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:7807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340743 SCANS=19204 50.594101 30.0 52.409199 36.0 53.8195 36.0 59.013 64.0 60.828899 38.0 67.411301 36.0 69.549896 38.0 71.321999 43.0 75.205902 43.0 91.913399 94.0 93.034103 122.0 99.008499 57.0 104.546402 44.0 113.7071 48.0 124.052803 42.0 129.019302 63.0 135.045197 54.0 138.849197 41.0 143.762695 47.0 148.277298 42.0 154.384293 40.0 161.0242 68.0 163.039993 84.0 167.798203 48.0 173.008804 44.0 173.045105 229.0 179.034897 134.0 191.056 999.0 205.014404 91.0 217.014496 92.0 226.999298 56.0 229.078705 48.0 231.029404 50.0 233.009003 132.0 247.025299 62.0 259.024597 148.0 261.004211 143.0 269.03891 47.0 291.050903 679.0 292.055511 70.0 293.029694 83.0 303.014801 106.0 335.040894 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340744 PEPMASS=1081.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 902.4444 Da; putative annotation: N/A; putative formula: C64H58N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340744 SCANS=19205 76.095703 29.0 83.012802 62.0 85.028503 211.0 87.007599 42.0 89.023399 709.0 90.626099 31.0 95.0131 130.0 97.028603 53.0 101.023399 555.0 113.023399 898.0 116.1689 32.0 119.034302 122.0 125.023598 93.0 131.0345 94.0 137.025101 34.0 142.026596 99.0 143.034195 193.0 149.044998 60.0 161.044907 381.0 179.055298 152.0 303.161102 79.0 426.307587 30.0 431.244293 32.0 454.861786 32.0 590.342712 30.0 649.978394 30.0 677.430481 65.0 721.443298 47.0 733.422791 34.0 806.055725 35.0 839.480286 225.0 883.474976 885.0 895.491882 46.0 1045.52356 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340745 PEPMASS=1033.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 692.4146 Da; putative annotation: N/A; putative formula: C39H64O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340745 SCANS=19206 89.0233 459.0 101.023003 225.0 113.023499 381.0 113.321503 134.0 119.034203 189.0 143.034195 150.0 149.741196 128.0 218.482605 999.0 303.145203 225.0 331.069702 145.0 337.515198 123.0 397.902191 134.0 415.323212 497.0 467.884613 136.0 541.350891 220.0 559.36322 597.0 577.371399 164.0 691.406616 240.0 709.415527 256.0 721.420715 183.0 871.4776 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340746 PEPMASS=769.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 590.2935 Da; putative annotation: N/A; putative formula: C41H38N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E2_237:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340746 SCANS=19207 59.013199 862.0 59.6786 297.0 71.0131 519.0 71.885399 308.0 73.028999 345.0 77.042099 327.0 89.023903 578.0 89.605202 294.0 99.346703 347.0 101.024498 890.0 101.172096 350.0 125.879097 397.0 161.045303 999.0 161.507004 413.0 179.055405 447.0 313.761108 364.0 322.989105 422.0 546.81842 473.0 669.559814 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340747 PEPMASS=504.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 325.2377 Da; putative annotation: N/A; putative formula: C18H27N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:6214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340747 SCANS=19208 116.069397 45.0 127.053703 39.0 127.868599 34.0 130.086304 136.0 153.067902 31.0 162.836899 70.0 172.111206 26.0 185.164505 67.0 199.181595 74.0 210.082001 43.0 211.069 22.0 211.137695 29.0 223.100998 52.0 224.119293 22.0 225.161194 30.0 231.968399 68.0 243.163803 70.0 261.112915 24.0 263.12561 32.0 268.074402 24.0 274.153687 25.0 292.128387 42.0 293.197205 38.0 298.248413 167.0 340.180603 55.0 340.22879 37.0 342.240112 506.0 354.242004 65.0 384.25589 229.0 394.096893 34.0 396.253815 94.0 411.236206 45.0 414.113586 81.0 414.262695 999.0 426.259186 72.0 439.215393 31.0 441.231598 167.0 444.268188 37.0 450.268311 95.0 458.184814 32.0 466.236694 268.0 468.148285 43.0 468.175812 54.0 468.242493 48.0 468.262787 64.0 474.247803 113.0 504.187286 89.0 504.217804 56.0 504.253815 368.0 504.295105 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340748 PEPMASS=258.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kainic acid (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340748 SCANS=19209 81.020699 11.0 82.028397 58.0 83.012398 82.0 98.0233 93.0 99.0075 28.0 111.031403 15.0 127.002502 140.0 130.086197 813.0 140.070496 29.0 142.122696 105.0 152.107101 298.0 154.086502 12.0 168.102097 191.0 170.118103 18.0 182.081696 13.0 183.912399 12.0 186.112503 16.0 196.097305 346.0 212.092407 999.0 214.108093 92.0 219.844696 11.0 221.841904 23.0 229.960495 14.0 232.095306 13.0 240.087708 514.0 258.074585 30.0 258.098389 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340749 PEPMASS=453.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8299:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340749 SCANS=19210 76.180801 132.0 232.081604 86.0 247.098206 220.0 273.081787 111.0 276.066986 173.0 291.088501 999.0 453.120514 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340750 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340750 SCANS=19211 59.012501 110.0 69.458099 51.0 80.199303 50.0 81.033401 157.0 91.054199 65.0 96.775902 91.0 96.782204 93.0 108.020203 57.0 119.048698 208.0 121.028099 81.0 125.023102 100.0 125.059196 71.0 132.668503 48.0 135.064301 50.0 147.0439 362.0 148.051697 206.0 150.030899 66.0 161.059494 80.0 162.031097 83.0 165.090698 318.0 175.309204 47.0 188.344894 51.0 191.0336 569.0 191.070099 458.0 206.057693 63.0 209.080902 999.0 218.051804 56.0 234.053101 68.0 235.060593 222.0 238.047806 60.0 242.714706 50.0 251.071793 78.0 265.093689 46.0 267.066315 81.0 267.878387 70.0 295.911499 48.0 302.56839 48.0 309.076996 64.0 322.087189 61.0 327.087799 72.0 327.124603 181.0 338.082092 71.0 341.103485 122.0 353.101807 217.0 371.112915 885.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340751 PEPMASS=341.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 162.219 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:4743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340751 SCANS=19212 50.3829 85.0 55.664101 104.0 59.012402 187.0 71.012299 367.0 80.406601 107.0 89.022797 596.0 99.5625 101.0 101.022903 122.0 119.033302 152.0 166.542694 107.0 179.054794 360.0 237.335007 106.0 243.152206 112.0 341.108612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340752 PEPMASS=432.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 239.1681 Da; putative annotation: N/A; putative formula: C17H21N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340752 SCANS=19213 55.018002 18.0 57.0336 48.0 59.0131 319.0 61.987598 17.0 67.018097 31.0 71.013199 312.0 72.992401 83.0 73.028702 33.0 74.024101 14.0 75.008202 189.0 79.956802 61.0 85.0242 15.0 85.029099 280.0 87.008202 111.0 89.023903 56.0 92.084503 19.0 93.033997 33.0 95.013496 77.0 96.959999 102.0 99.0084 147.0 103.003502 36.0 111.0084 11.0 113.024498 437.0 114.027802 14.0 115.0037 37.0 117.019203 49.0 129.019699 14.0 135.045105 54.0 144.045303 14.0 169.066406 11.0 175.024796 138.0 177.055801 17.0 191.056503 17.0 197.097397 139.0 198.099594 13.0 199.1129 16.0 213.128998 15.0 256.170807 999.0 257.173889 185.0 353.088104 18.0 432.202911 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340753 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 208.3963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S087:scan:11737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340753 SCANS=19214 109.041901 77.0 113.0242 106.0 122.060501 55.0 127.047096 206.0 128.037506 113.0 128.052704 56.0 145.062302 208.0 191.015305 46.0 202.011002 71.0 202.9991 47.0 209.044998 72.0 212.004898 133.0 262.280396 81.0 263.10141 999.0 264.104797 190.0 465.146393 215.0 466.0961 143.0 466.126587 36.0 467.120605 321.0 467.144409 36.0 469.138885 72.0 469.227692 72.0 470.157013 36.0 470.195312 72.0 470.229004 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340754 PEPMASS=237.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 23.97 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:7187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340754 SCANS=19215 50.087898 12.0 50.848701 17.0 51.862701 14.0 53.9683 14.0 60.5271 14.0 65.039001 21.0 68.521301 15.0 69.236702 15.0 73.901703 17.0 76.5783 17.0 81.927498 18.0 86.555801 17.0 93.034401 54.0 94.0298 22.0 97.964104 17.0 101.105301 17.0 105.0345 23.0 107.050301 37.0 109.029602 57.0 113.650101 18.0 121.029602 142.0 122.032799 29.0 125.024498 43.0 127.0765 71.0 136.011398 15.0 136.016602 16.0 137.024399 247.0 138.028198 19.0 139.495193 16.0 149.019608 15.0 149.024399 438.0 149.060806 37.0 150.027695 53.0 151.0401 431.0 151.046204 18.0 163.003693 48.0 163.040497 20.0 165.018997 44.0 167.747192 18.0 169.014008 23.0 193.014206 999.0 193.050705 31.0 194.017395 129.0 195.029907 239.0 237.004105 154.0 237.040298 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340755 PEPMASS=469.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 210.1372 Da; putative annotation: N/A; putative formula: C11H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:3_test:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340755 SCANS=19216 80.013802 19.0 80.670097 24.0 81.242699 23.0 82.030197 46.0 85.315201 20.0 91.025597 22.0 113.073601 23.0 127.052002 45.0 128.035904 999.0 129.103699 23.0 130.087494 568.0 141.104004 38.0 150.873703 22.0 171.1492 31.0 180.101807 91.0 197.128204 486.0 210.516602 24.0 241.119095 743.0 259.131012 201.0 266.7435 29.0 268.204193 32.0 269.371704 25.0 290.533997 23.0 294.186188 27.0 469.268585 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340756 PEPMASS=1151.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 486.1539 Da; putative annotation: N/A; putative formula: C25H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_75:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340756 SCANS=19217 179.054306 405.0 341.107605 478.0 443.147186 565.0 503.160706 864.0 503.164215 609.0 545.168579 602.0 545.172302 470.0 587.176819 372.0 605.191772 540.0 665.202271 386.0 665.21051 496.0 665.21051 992.0 665.2146 576.0 665.2146 642.0 666.206604 580.0 666.210693 266.0 666.218872 423.0 666.218872 485.0 707.211914 314.0 749.232971 339.0 768.243591 576.0 768.25238 284.0 827.234375 591.0 827.239014 536.0 827.252686 572.0 827.26178 459.0 827.266418 682.0 827.266418 999.0 827.270996 565.0 827.270996 591.0 827.275513 405.0 827.275513 514.0 827.275513 890.0 828.276611 314.0 828.276611 441.0 869.280029 755.0 911.269226 397.0 911.273987 397.0 911.297974 273.0 930.293091 554.0 989.298096 346.0 989.298096 507.0 989.303101 266.0 989.31311 554.0 989.318115 263.0 989.318115 379.0 990.32782 379.0 990.32782 540.0 1031.332275 474.0 1073.334839 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340757 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 532.1636 Da; putative annotation: N/A; putative formula: C26H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097172_n:scan:151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340757 SCANS=19218 58.773998 90.0 59.012199 116.0 71.012199 175.0 87.007301 107.0 89.022903 339.0 93.019997 84.0 96.958801 999.0 101.023102 159.0 113.023201 184.0 113.403297 96.0 122.263901 110.0 123.809097 110.0 149.170502 109.0 171.515198 105.0 179.055801 243.0 341.112213 144.0 366.743408 116.0 383.121185 166.0 408.334412 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340758 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 258.0893 Da; putative annotation: N/A; putative formula: C15H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340758 SCANS=19219 54.8778 145.0 56.7747 147.0 59.012501 675.0 64.065804 176.0 67.931602 149.0 71.012497 588.0 72.991898 396.0 75.007401 342.0 77.735397 156.0 85.027901 937.0 89.022903 254.0 91.805801 174.0 99.0075 285.0 103.002098 226.0 113.022797 885.0 123.0438 247.0 124.699402 193.0 151.0392 999.0 174.183105 200.0 207.101196 350.0 275.055511 216.0 275.092987 718.0 303.586304 181.0 383.131409 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340759 PEPMASS=887.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 60.018 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340759 SCANS=19220 161.0466 102.0 161.057907 36.0 179.058197 70.0 263.076904 13.0 323.098389 72.0 341.108398 59.0 443.143005 17.0 503.161194 85.0 545.170471 98.0 587.179016 121.0 605.188721 39.0 647.19812 15.0 665.208984 140.0 707.219482 256.0 749.247375 99.0 755.219727 44.0 767.254395 200.0 777.249878 162.0 798.250183 187.0 798.767517 113.0 801.281616 11.0 827.267517 999.0 837.256775 35.0 837.276306 145.0 878.289673 36.0 878.32312 36.0 887.2771 696.0 887.357483 66.0 887.378113 24.0 887.400574 161.0 887.430481 30.0 887.456787 72.0 887.773926 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340760 PEPMASS=206.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 53.9895 Da; putative annotation: N/A; putative formula: C6H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340760 SCANS=19221 90.037903 22.0 91.019699 19.0 91.054199 23.0 92.057503 11.0 93.038101 19.0 104.050903 57.0 105.023598 36.0 107.036201 18.0 107.050102 21.0 108.044998 67.0 116.050301 34.0 117.053497 19.0 118.028603 862.0 119.030701 114.0 119.050102 103.0 120.046097 227.0 121.0457 16.0 131.035797 74.0 131.051102 27.0 132.0448 450.0 133.028198 13.0 133.047897 76.0 134.025406 68.0 134.060196 268.0 135.064194 46.0 142.033005 14.0 144.044495 135.0 146.023804 33.0 146.574997 29.0 147.031494 999.0 147.059402 15.0 148.034302 143.0 158.023193 29.0 159.032104 64.0 160.039993 598.0 161.042892 128.0 162.054993 468.0 162.094193 31.0 163.057098 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340761 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 68.0265 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340761 SCANS=19222 51.126701 70.0 57.033699 115.0 58.005001 73.0 59.012901 606.0 59.108501 77.0 61.7929 70.0 62.815201 67.0 69.033699 282.0 71.012802 269.0 72.992104 116.0 73.028397 418.0 75.007797 279.0 76.879799 72.0 80.964401 90.0 81.033699 89.0 83.012802 212.0 83.048897 101.0 85.028503 311.0 87.007797 261.0 87.0439 158.0 87.2994 67.0 89.0233 206.0 97.028801 170.0 99.007698 118.0 99.044197 199.0 101.023399 263.0 111.007599 82.0 111.044296 100.0 113.023903 112.0 113.060303 122.0 115.039101 184.0 129.055206 102.0 145.0504 100.0 176.071503 89.0 203.0914 88.0 217.097504 91.0 221.537704 252.0 235.109207 270.0 235.134598 75.0 243.087601 106.0 279.103394 999.0 279.139099 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340762 PEPMASS=325.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 161.0396 Da; putative annotation: N/A; putative formula: C9H8NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC5_neg:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340762 SCANS=19223 103.056099 106.0 108.021103 73.0 113.025703 68.0 116.049202 65.0 117.055801 488.0 119.035698 140.0 133.012802 64.0 147.0448 321.0 164.072006 999.0 206.080597 136.0 236.091705 125.0 282.0867 82.0 325.106995 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340763 PEPMASS=357.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_073:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340763 SCANS=19224 57.033501 553.0 59.012901 944.0 69.0336 220.0 71.0131 291.0 71.050102 203.0 72.992104 999.0 73.028297 473.0 83.049202 255.0 85.028 491.0 87.007401 755.0 87.043701 237.0 95.0485 490.0 97.028 376.0 99.008202 195.0 99.0448 253.0 101.023804 264.0 107.049004 244.0 109.065201 398.0 111.043602 478.0 113.022797 268.0 115.039101 228.0 116.924797 220.0 121.064301 493.0 123.080902 215.0 125.022202 209.0 125.059799 321.0 127.039101 222.0 133.065002 220.0 135.043503 216.0 135.080597 471.0 137.060699 367.0 137.097397 225.0 139.038803 180.0 139.074493 303.0 145.102005 204.0 147.079895 307.0 149.060104 307.0 151.0383 231.0 151.074997 306.0 153.093094 216.0 163.075699 461.0 163.111603 977.0 165.055298 247.0 165.090698 382.0 167.068298 173.0 177.090393 232.0 179.105804 305.0 189.092194 419.0 191.070297 333.0 207.1026 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340764 PEPMASS=250.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 71.0371 Da; putative annotation: BETA-ALANINE; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340764 SCANS=19225 59.012901 160.0 67.164803 78.0 71.012802 281.0 76.853104 92.0 81.492302 91.0 87.007698 81.0 88.039497 795.0 89.023399 999.0 101.023598 81.0 130.049698 87.0 142.049606 132.0 144.4095 97.0 146.997696 81.0 184.722702 106.0 196.360794 86.0 224.281998 83.0 250.021606 96.0 250.070404 94.0 250.149704 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340765 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 178.0633 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340765 SCANS=19226 57.0341 92.0 59.013302 90.0 59.0135 89.0 71.012901 154.0 71.013199 324.0 71.013397 506.0 71.013702 519.0 71.014 339.0 71.014297 165.0 72.992302 204.0 72.992599 348.0 72.992897 445.0 72.993202 339.0 72.9935 195.0 85.028503 141.0 85.0289 338.0 85.029198 552.0 85.029602 626.0 85.029999 436.0 85.030403 232.0 93.033897 92.0 93.034401 145.0 93.034798 149.0 93.035202 98.0 95.013397 112.0 95.013901 153.0 95.014297 125.0 113.022903 239.0 113.023499 559.0 113.024101 906.0 113.024696 999.0 113.0252 684.0 113.025803 360.0 113.026398 110.0 121.028198 158.0 121.028801 292.0 121.029503 412.0 121.030098 356.0 121.030701 217.0 121.031303 89.0 133.014099 90.0 136.052795 93.0 136.053497 88.0 175.024704 107.0 175.025803 94.0 193.033203 214.0 193.034393 360.0 193.035706 439.0 193.037003 324.0 193.038193 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340766 PEPMASS=845.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 682.3582 Da; putative annotation: N/A; putative formula: C29H50N10O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340766 SCANS=19227 59.012299 50.0 71.012398 177.0 73.024399 15.0 73.028198 189.0 81.033203 17.0 83.012398 81.0 85.027802 15.0 87.007301 15.0 89.022903 37.0 95.012703 20.0 97.028198 148.0 99.0439 12.0 101.023102 999.0 103.038597 64.0 113.022797 34.0 115.038597 66.0 119.033501 23.0 125.022903 24.0 131.033707 16.0 143.033905 179.0 145.049606 23.0 161.044495 883.0 163.060196 295.0 164.816406 11.0 205.070694 119.0 247.082199 336.0 265.092712 111.0 269.535004 11.0 325.113586 348.0 475.304596 12.0 799.410828 81.0 819.95752 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340767 PEPMASS=161.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 50.9726 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:5488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340767 SCANS=19228 15.0979 31.0 22.5648 31.0 32.649502 31.0 35.272202 31.0 39.202 31.0 40.0186 247.0 41.998501 999.0 42.042099 65.0 42.0536 77.0 42.1203 49.0 42.210499 34.0 42.839699 49.0 43.017899 31.0 44.336498 31.0 44.455502 31.0 50.076199 31.0 50.734901 28.0 51.0065 28.0 51.830399 28.0 52.8619 28.0 53.144901 31.0 54.082298 28.0 54.478199 28.0 54.8908 28.0 62.177502 31.0 65.014297 111.0 66.300301 31.0 76.830299 28.0 77.249298 28.0 77.325699 28.0 77.627602 28.0 78.152 28.0 86.085701 31.0 86.870499 56.0 89.993202 52.0 92.019203 225.0 93.492897 31.0 99.926697 173.0 106.457001 31.0 110.860497 31.0 119.0252 222.0 119.278099 46.0 120.776199 31.0 130.050903 31.0 134.035797 136.0 136.945801 31.0 145.648697 31.0 147.065506 37.0 149.604507 31.0 160.013397 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340768 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 50.0669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:9001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340768 SCANS=19229 52.030998 304.0 59.0131 999.0 61.0756 305.0 61.453899 305.0 61.842602 270.0 63.233398 309.0 63.880299 271.0 67.060303 265.0 68.358101 272.0 71.013298 563.0 73.028801 390.0 75.339897 306.0 82.192497 352.0 85.029099 332.0 101.0243 877.0 113.0242 494.0 113.279297 313.0 118.190399 328.0 120.023804 392.0 125.024498 421.0 130.978394 414.0 136.5746 284.0 160.216095 311.0 169.014206 658.0 171.341705 299.0 181.086899 394.0 201.023804 344.0 205.7509 353.0 416.130493 404.0 499.057098 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340769 PEPMASS=465.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 271.9823 Da; putative annotation: N/A; putative formula: C11H12S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:5674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340769 SCANS=19230 57.033001 64.0 58.329601 15.0 59.012299 101.0 71.012199 71.0 72.991402 103.0 73.028 12.0 85.0224 24.0 85.027901 454.0 89.022903 55.0 96.241302 15.0 96.958504 248.0 101.022697 27.0 103.002098 21.0 107.405602 13.0 111.008003 17.0 113.022797 100.0 129.0177 492.0 131.032806 23.0 133.012695 24.0 152.612198 14.0 173.007904 29.0 182.270401 13.0 191.0186 19.0 193.033997 458.0 202.210999 15.0 202.229401 21.0 277.768799 14.0 367.050598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340770 PEPMASS=883.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 734.2498 Da; putative annotation: N/A; putative formula: C43H38N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340770 SCANS=19231 71.012703 701.0 85.028198 467.0 89.0233 939.0 101.023697 467.0 113.023399 999.0 128.034103 687.0 131.033401 448.0 140.349106 240.0 152.057495 247.0 158.756195 231.0 160.067001 247.0 169.605804 216.0 221.247894 273.0 221.2677 318.0 235.742798 253.0 245.065506 314.0 423.151001 318.0 595.189819 255.0 705.244812 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340771 PEPMASS=569.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 406.1275 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340771 SCANS=19232 55.018101 309.0 59.012901 823.0 71.012901 479.0 72.992104 912.0 73.028503 999.0 75.007698 966.0 83.013 524.0 83.049004 270.0 85.028603 599.0 87.007896 593.0 95.0495 493.0 97.028397 273.0 99.007698 532.0 99.043999 461.0 101.0233 622.0 107.049202 425.0 109.028503 341.0 111.007698 404.0 111.044098 581.0 111.155502 215.0 113.023003 518.0 115.0392 374.0 115.919899 402.0 116.927498 894.0 117.019699 226.0 123.044197 379.0 125.872398 445.0 127.038803 637.0 135.044296 386.0 135.079605 214.0 137.023895 352.0 137.059601 370.0 139.039703 400.0 145.049805 275.0 149.060104 374.0 153.054703 298.0 160.841202 912.0 162.838593 416.0 165.055099 406.0 175.074707 347.0 179.070099 267.0 220.732697 585.0 220.759796 846.0 284.533997 246.0 292.599091 233.0 303.139801 291.0 343.108307 297.0 467.126312 235.0 514.775513 246.0 569.198303 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340772 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340772 SCANS=19233 51.397301 50.0 56.052799 59.0 59.0135 123.0 71.0504 128.0 87.044899 96.0 92.065102 72.0 101.024399 313.0 107.086502 183.0 115.054901 56.0 116.515404 62.0 123.080498 74.0 125.097099 88.0 149.044006 142.0 150.056 92.0 151.040405 513.0 151.059402 999.0 151.076096 168.0 169.086807 622.0 184.400696 58.0 187.097107 302.0 213.077805 91.0 230.996002 342.0 231.016602 711.0 231.087006 876.0 231.123093 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340773 PEPMASS=423.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 243.9968 Da; putative annotation: N/A; putative formula: C10H13O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340773 SCANS=19234 55.079498 63.0 59.013901 505.0 71.014 999.0 72.992996 94.0 76.9701 103.0 85.029602 417.0 89.024498 108.0 94.980598 194.0 95.013603 159.0 101.024696 116.0 112.001198 75.0 113.024399 631.0 129.242401 65.0 141.016693 307.0 143.035706 132.0 153.016907 757.0 161.045395 285.0 176.977798 222.0 216.304199 109.0 281.508392 66.0 304.801697 109.0 304.835602 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340774 PEPMASS=382.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 175.9853 Da; putative annotation: N/A; putative formula: C7N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340774 SCANS=19235 71.014 66.0 71.461304 15.0 76.949402 12.0 80.053802 12.0 92.025703 80.0 107.036499 184.0 115.003899 146.0 119.036301 20.0 127.770401 13.0 133.039703 32.0 134.035294 21.0 134.047394 999.0 162.078995 73.0 206.052597 432.0 206.069504 13.0 250.027206 57.0 266.052307 53.0 277.822205 14.0 372.254395 14.0 382.048004 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340775 PEPMASS=479.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 342.085 Da; putative annotation: N/A; putative formula: C17H14N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66159_neg:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340775 SCANS=19236 71.0131 85.0 81.034302 45.0 90.272697 43.0 91.919197 66.0 108.021896 59.0 109.029503 55.0 115.9188 41.0 119.050598 76.0 121.029404 95.0 121.833199 42.0 123.009003 168.0 124.7854 48.0 137.024796 204.0 137.060699 999.0 137.824997 51.0 139.039505 59.0 153.055603 57.0 167.034393 79.0 181.013794 53.0 182.021805 79.0 197.045898 247.0 341.087402 298.0 435.011414 53.0 464.742889 48.0 479.156403 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340776 PEPMASS=515.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 290.1369 Da; putative annotation: N/A; putative formula: C16H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340776 SCANS=19237 52.800999 118.0 59.012901 539.0 71.012901 428.0 73.028503 185.0 75.007797 999.0 83.012802 125.0 85.028503 867.0 87.007401 236.0 89.023499 328.0 94.145401 125.0 96.959198 277.0 99.007599 315.0 99.044197 138.0 101.0233 403.0 113.0233 405.0 116.927597 149.0 120.782799 113.0 121.801102 114.0 127.039398 247.0 129.0186 496.0 129.054306 314.0 129.577301 130.0 156.678101 139.0 165.039505 216.0 225.643005 295.0 263.115295 191.0 289.130096 246.0 425.167114 394.0 515.193481 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340777 PEPMASS=733.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 505.9033 Da; putative annotation: N/A; putative formula: C16H10O11S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095746:DNS_G2_neg:scan:14674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340777 SCANS=19238 108.022003 13.0 133.0672 12.0 181.644104 32.0 211.078506 46.0 212.085999 66.0 227.070602 30.0 227.082596 44.0 227.109695 999.0 266.991089 14.0 268.987701 30.0 301.146912 47.0 357.173492 28.0 585.289978 37.0 733.034485 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340778 PEPMASS=667.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of salviaflaside (delta mass: 146.0362 Da; putative annotation: N/A; putative formula: C3H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340778 SCANS=19239 59.012501 21.0 71.012497 24.0 72.991699 128.0 85.028099 14.0 89.022903 15.0 96.958702 64.0 101.023201 24.0 109.028297 18.0 113.023499 11.0 117.033302 24.0 119.049103 47.0 123.043999 37.0 133.028107 55.0 134.036407 23.0 135.0439 946.0 136.046906 26.0 137.023193 29.0 145.028305 265.0 151.038803 17.0 161.0233 969.0 162.026901 24.0 163.038696 58.0 175.038803 22.0 179.033997 999.0 180.037506 23.0 193.049896 12.0 197.044601 290.0 197.063095 11.0 239.055695 11.0 307.081299 58.0 323.079193 22.0 329.138397 27.0 521.12677 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340779 PEPMASS=275.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 38.0184 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:4388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340779 SCANS=19240 55.017899 192.0 55.0182 229.0 55.0186 190.0 57.033501 182.0 57.033901 240.0 57.034302 229.0 59.012402 198.0 59.012798 373.0 59.013302 478.0 59.013699 434.0 59.014099 279.0 70.100601 187.0 70.101097 169.0 71.012802 249.0 71.013397 333.0 71.013901 311.0 71.014503 202.0 71.803703 179.0 73.910698 168.0 85.028397 343.0 85.029099 490.0 85.0298 488.0 85.030602 339.0 111.006897 304.0 111.008003 447.0 111.009102 480.0 111.010201 377.0 111.011299 209.0 113.022697 311.0 113.023903 447.0 113.025002 466.0 113.026199 358.0 113.027298 199.0 123.0448 229.0 123.046097 240.0 123.047302 178.0 125.0215 286.0 125.022797 721.0 125.0242 999.0 125.025497 887.0 125.026802 543.0 125.028099 206.0 167.031906 298.0 167.033905 460.0 167.035995 489.0 167.037994 367.0 167.0401 194.0 269.568787 196.0 269.572998 257.0 269.577209 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340780 PEPMASS=431.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 172.0137 Da; putative annotation: N/A; putative formula: C6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1703_Ld1s_liver_P79_20200815030253:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340780 SCANS=19241 59.593899 17.0 70.226196 45.0 70.229599 24.0 75.650902 17.0 78.954803 660.0 78.958504 13.0 96.536499 29.0 96.962303 44.0 96.968697 999.0 99.0019 19.0 133.013596 34.0 138.978897 54.0 199.0 23.0 201.101105 20.0 259.0224 666.0 394.212097 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340781 PEPMASS=1055.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 390.0996 Da; putative annotation: N/A; putative formula: C27H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340781 SCANS=19242 59.014198 87.0 59.180801 69.0 71.014198 180.0 73.0298 288.0 73.940002 66.0 83.014297 81.0 85.029999 120.0 87.009201 207.0 89.024902 224.0 96.960503 999.0 97.0299 207.0 101.024597 494.0 113.025002 443.0 119.035599 164.0 125.025597 107.0 131.036407 110.0 143.036102 207.0 161.046494 877.0 173.045807 82.0 175.025696 206.0 179.057404 275.0 221.0681 210.0 263.077789 123.0 264.382385 61.0 323.099915 162.0 341.1091 172.0 365.109711 71.0 383.121704 217.0 425.128601 89.0 485.150085 97.0 503.164795 90.0 545.17511 261.0 561.214111 68.0 587.182617 317.0 647.206177 273.0 707.224304 498.0 749.239014 358.0 869.264771 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340782 PEPMASS=445.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 113.9899 Da; putative annotation: N/A; putative formula: C3H4N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093317:20181012_AK_JS_503627_Wildermuth_final_QE139_C18-LIPID_USDAY47551_NEG_MS2_NA_Col0-clean_4_IR02_062:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340782 SCANS=19243 53.2896 39.0 60.583599 47.0 62.997002 49.0 68.9953 79.0 79.693398 41.0 92.050903 80.0 92.055901 77.0 99.008904 309.0 108.444504 47.0 112.985603 220.0 149.060898 80.0 204.270996 44.0 207.138901 179.0 209.154495 282.0 233.079697 133.0 235.169205 83.0 278.283813 53.0 303.158997 55.0 309.1698 155.0 313.142792 66.0 331.152893 999.0 377.155792 119.0 407.206787 89.0 445.144012 550.0 445.187592 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340783 PEPMASS=297.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:5279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340783 SCANS=19244 58.005402 57.0 59.013199 250.0 64.802696 25.0 68.139503 30.0 71.013397 650.0 72.9925 68.0 74.336998 30.0 75.008301 92.0 87.008301 75.0 89.0242 472.0 101.024498 69.0 109.028801 31.0 113.024002 70.0 115.040298 92.0 117.037903 31.0 119.034798 39.0 135.009003 44.0 135.045303 86.0 152.820404 28.0 153.019302 51.0 176.297897 32.0 183.0121 321.0 197.026703 37.0 200.853699 32.0 297.082794 999.0 297.1185 59.0 297.152893 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340784 PEPMASS=603.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 410.2191 Da; putative annotation: N/A; putative formula: C18H31N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:7668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340784 SCANS=19245 55.0187 25.0 57.034302 70.0 59.013599 184.0 61.029202 42.0 67.026802 15.0 71.013496 216.0 72.992798 122.0 73.029198 22.0 75.008499 377.0 83.013702 26.0 85.029198 356.0 87.008499 57.0 89.024399 11.0 95.013702 64.0 99.008499 100.0 101.017998 10.0 101.0242 156.0 103.003502 26.0 105.055397 44.0 111.008301 15.0 112.016296 17.0 113.0242 402.0 115.003403 48.0 117.019096 40.0 129.019302 44.0 157.014206 38.0 175.024704 112.0 383.19339 25.0 427.219788 999.0 469.230408 98.0 541.251526 102.0 545.247986 36.0 559.263611 17.0 585.241516 23.0 603.25293 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340785 PEPMASS=437.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 96.0213 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340785 SCANS=19246 68.707497 154.0 71.013298 335.0 85.028603 172.0 89.023804 375.0 95.858299 155.0 99.008102 222.0 101.023903 383.0 106.809898 148.0 113.023697 632.0 128.067596 163.0 134.131607 139.0 161.045395 406.0 162.156601 150.0 173.532898 999.0 173.551804 884.0 196.024597 150.0 323.097412 972.0 344.50119 154.0 437.128296 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340786 PEPMASS=546.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 397.2104 Da; putative annotation: N/A; putative formula: C23H32N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340786 SCANS=19247 51.784302 111.0 59.013199 360.0 61.254002 145.0 71.013496 393.0 73.0289 216.0 85.028801 142.0 89.0243 999.0 99.008904 215.0 101.0243 490.0 112.103104 151.0 113.024498 180.0 121.523003 154.0 129.430405 151.0 131.0354 226.0 148.802902 135.0 149.045807 400.0 161.046204 186.0 266.786194 166.0 292.51001 139.0 371.207703 335.0 457.736511 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340787 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 2.0159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340787 SCANS=19248 55.017399 326.0 57.034302 999.0 59.0144 410.0 73.029701 54.0 85.0299 58.0 101.024597 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340788 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 9.4595 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340788 SCANS=19249 59.013199 211.0 71.013901 127.0 72.011703 49.0 72.992996 107.0 75.007896 673.0 78.958603 455.0 79.956001 174.0 85.029602 140.0 87.0084 132.0 88.037697 67.0 89.0233 76.0 92.632896 44.0 92.927498 885.0 94.923798 596.0 96.924004 126.0 96.969398 286.0 99.005699 98.0 102.957001 300.0 104.0327 83.0 104.952797 97.0 110.8992 102.0 112.984901 110.0 113.037598 46.0 114.018402 96.0 115.001099 95.0 116.970497 44.0 118.052002 61.0 118.940804 99.0 118.9748 54.0 119.033699 179.0 120.972099 57.0 124.007004 999.0 124.990501 114.0 125.010696 43.0 126.002701 58.0 128.998199 117.0 129.018204 682.0 131.042694 155.0 132.028 114.0 134.953796 82.0 135.0298 859.0 136.032196 46.0 141.019394 46.0 142.004807 56.0 147.029297 151.0 159.029404 130.0 161.044693 96.0 162.963303 71.0 165.039795 823.0 166.046097 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340789 PEPMASS=740.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 546.9646 Da; putative annotation: N/A; putative formula: C21H13N3O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:4169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340789 SCANS=19250 71.012497 554.0 72.991699 382.0 73.028 72.0 75.007401 553.0 85.028099 888.0 87.007401 268.0 89.023003 184.0 92.9944 91.0 95.012497 147.0 96.958702 225.0 99.007401 248.0 99.9245 221.0 103.002197 97.0 108.989403 81.0 111.0187 825.0 113.023102 999.0 115.002602 102.0 115.919403 164.0 116.9272 560.0 117.018204 97.0 133.013107 188.0 134.036102 173.0 135.044205 86.0 154.994797 283.0 155.008896 171.0 160.0392 68.0 162.018707 182.0 175.024399 237.0 179.034103 90.0 181.035599 188.0 183.102203 101.0 193.0345 149.0 193.050003 222.0 228.989304 77.0 241.976105 319.0 242.9841 76.0 274.881897 104.0 290.987213 76.0 302.983398 91.0 333.206696 140.0 352.987213 70.0 358.054596 234.0 374.031403 142.0 391.064911 76.0 481.244385 67.0 525.123413 86.0 525.270874 146.0 539.249878 707.0 540.25293 207.0 573.237976 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340790 PEPMASS=481.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 288.098 Da; putative annotation: N/A; putative formula: C16H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340790 SCANS=19251 57.0331 152.0 59.012402 279.0 71.012398 352.0 72.991699 116.0 74.195602 85.0 75.007202 185.0 85.028 306.0 86.605904 78.0 87.0075 115.0 89.0224 97.0 99.007599 107.0 103.002296 121.0 112.847198 90.0 113.023102 391.0 113.584 89.0 115.531403 84.0 124.045197 82.0 125.863998 73.0 149.798492 97.0 163.036407 122.0 165.0522 596.0 191.068604 139.0 203.068298 111.0 209.041306 108.0 261.111298 302.0 305.1008 999.0 309.248993 122.0 318.455597 96.0 481.133087 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340791 PEPMASS=643.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 314.0633 Da; putative annotation: N/A; putative formula: C13H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340791 SCANS=19252 50.631699 53.0 57.6586 54.0 63.497299 52.0 70.485298 51.0 72.738998 55.0 83.049599 100.0 83.571297 57.0 88.674599 61.0 89.468498 57.0 91.913399 126.0 95.971298 59.0 97.576401 64.0 105.697502 60.0 109.029198 81.0 109.108398 58.0 112.985397 183.0 120.829002 60.0 121.029602 164.0 123.008499 80.0 125.0243 205.0 151.003693 69.0 165.055695 245.0 169.013901 999.0 179.034897 62.0 179.071198 370.0 189.055206 73.0 189.092102 137.0 193.915405 93.0 205.0867 74.0 220.222305 65.0 230.366699 63.0 231.028702 79.0 244.142899 66.0 271.046204 88.0 275.019501 136.0 277.471008 77.0 300.999298 128.0 311.128906 319.0 311.537903 70.0 313.056488 369.0 314.059906 130.0 316.465088 67.0 333.111786 175.0 334.113403 85.0 336.167206 61.0 396.260406 66.0 400.565491 62.0 425.799011 63.0 441.126099 69.0 604.603271 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340792 PEPMASS=663.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 484.3032 Da; putative annotation: N/A; putative formula: C26H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340792 SCANS=19253 50.483898 88.0 51.805401 89.0 52.035801 93.0 52.545399 81.0 53.145599 87.0 56.459202 90.0 59.013199 630.0 70.071503 108.0 71.013298 999.0 72.016502 135.0 72.0877 89.0 73.029099 157.0 75.743698 110.0 83.013496 137.0 85.028999 503.0 86.149002 109.0 87.008499 115.0 89.024101 649.0 91.913101 271.0 99.008598 141.0 100.804703 103.0 101.0242 899.0 112.985603 540.0 113.024498 328.0 124.182899 121.0 124.877197 96.0 125.024696 145.0 131.034805 160.0 135.091599 107.0 151.570908 112.0 159.0298 130.0 161.045303 229.0 169.013901 137.0 174.955994 340.0 193.286606 109.0 485.309814 525.0 486.309998 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340793 PEPMASS=419.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 258.0729 Da; putative annotation: N/A; putative formula: C5H15N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_3:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340793 SCANS=19254 55.017899 24.0 59.012699 81.0 61.156601 10.0 68.9944 53.0 69.033401 14.0 71.008301 17.0 71.012703 374.0 73.024101 17.0 73.028397 197.0 83.012703 100.0 85.028297 131.0 85.480301 11.0 87.007698 23.0 89.0233 155.0 95.012604 25.0 97.028297 131.0 98.987198 11.0 99.007599 734.0 100.010902 17.0 101.023201 805.0 101.040199 14.0 102.027 12.0 111.007599 15.0 112.984398 229.0 113.0233 295.0 115.039101 20.0 124.015404 28.0 124.9907 16.0 125.023201 999.0 125.046402 15.0 126.026703 38.0 131.0336 84.0 143.0336 91.0 159.029099 61.0 161.044403 555.0 161.060104 15.0 167.032501 11.0 179.033401 27.0 191.054993 144.0 203.055496 111.0 205.034897 22.0 219.2854 17.0 255.068298 11.0 266.9841 14.0 275.009186 12.0 287.078094 52.0 293.087006 95.0 308.763306 10.0 419.118591 841.0 419.170807 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340794 PEPMASS=683.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:4452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340794 SCANS=19255 71.013603 283.0 73.850899 308.0 83.543297 333.0 85.029404 425.0 108.920502 350.0 113.024597 999.0 161.045395 887.0 166.054306 398.0 166.322296 318.0 179.056396 372.0 210.178802 337.0 340.485107 415.0 341.109406 686.0 351.185211 385.0 419.249115 451.0 423.289215 385.0 475.319214 362.0 503.162415 463.0 533.469971 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340795 PEPMASS=1017.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 352.0974 Da; putative annotation: N/A; putative formula: C19H17N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340795 SCANS=19256 53.0798 264.0 56.676201 267.0 59.012402 760.0 63.586102 229.0 71.012497 683.0 72.321404 277.0 72.561699 287.0 73.027802 331.0 74.897301 348.0 89.023201 794.0 91.862 735.0 93.053802 328.0 97.028099 380.0 101.023102 999.0 112.984398 395.0 113.023399 636.0 119.034302 395.0 119.049301 355.0 166.074402 282.0 204.929794 339.0 359.937408 371.0 369.096588 634.0 583.186218 351.0 759.145996 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340796 PEPMASS=246.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2,8-diol (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340796 SCANS=19257 85.027901 135.0 116.070198 18.0 131.036102 19.0 132.044098 202.0 160.0392 999.0 162.054504 21.0 169.0522 79.0 174.055099 25.0 182.060104 66.0 184.075699 86.0 200.070908 59.0 202.086502 181.0 218.081802 20.0 228.065903 45.0 246.076797 132.0 246.141907 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340797 PEPMASS=455.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 88.0053 Da; putative annotation: N/A; putative formula: C5N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_028:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340797 SCANS=19258 52.9062 251.0 54.345501 243.0 57.033699 626.0 59.012798 999.0 69.033997 304.0 71.013 505.0 72.9916 760.0 73.028702 457.0 75.008003 450.0 83.0495 288.0 85.028702 520.0 87.007301 834.0 97.027901 401.0 99.0075 416.0 99.044197 331.0 110.060097 267.0 111.0439 314.0 116.928101 595.0 129.0168 379.0 132.7892 319.0 147.080597 345.0 149.096893 357.0 189.090103 319.0 217.122192 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340798 PEPMASS=1165.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 986.509 Da; putative annotation: N/A; putative formula: C55H70N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340798 SCANS=19259 83.012901 51.0 85.028503 314.0 85.172203 47.0 89.023399 879.0 95.012901 192.0 97.028503 80.0 99.007599 73.0 101.023399 756.0 111.008598 51.0 113.0233 999.0 119.034203 156.0 122.746696 50.0 125.023598 86.0 131.034103 121.0 142.026093 66.0 143.034698 357.0 149.044495 117.0 161.044998 933.0 161.716797 54.0 179.055496 125.0 201.682495 51.0 217.817993 99.0 217.843506 478.0 303.14621 145.0 580.67572 61.0 753.445374 104.0 795.456604 220.0 807.441223 78.0 915.503906 268.0 957.50531 900.0 1059.538086 140.0 1119.562256 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340799 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool3_20230523054253:scan:2453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340799 SCANS=19260 59.012901 387.0 64.491402 24.0 70.527298 30.0 92.876297 28.0 97.895897 26.0 116.049698 150.0 142.065308 82.0 144.081207 46.0 175.920502 26.0 188.071106 999.0 190.044296 30.0 210.053299 387.0 224.982193 31.0 225.003693 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340800 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 72.0573 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:4689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340800 SCANS=19261 51.430698 14.0 67.294601 14.0 71.012299 26.0 75.007301 333.0 87.627197 15.0 89.022903 36.0 101.023003 38.0 103.809097 17.0 115.074799 17.0 129.427704 18.0 131.592102 19.0 161.024704 17.0 188.2686 21.0 214.672897 17.0 237.061401 369.0 273.65271 17.0 309.067688 85.0 309.119293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340801 PEPMASS=657.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 489.243 Da; putative annotation: N/A; putative formula: C30H36NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_12:scan:39563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340801 SCANS=19262 150.055603 742.0 377.241089 622.0 565.293701 640.0 611.2453 610.0 611.25708 413.0 611.272827 754.0 611.304199 987.0 612.121521 203.0 612.294495 999.0 612.306274 652.0 613.218689 401.0 657.308899 371.0 657.467773 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340802 PEPMASS=445.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 272.9726 Da; putative annotation: N/A; putative formula: C4H7N3O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340802 SCANS=19263 97.167099 29.0 101.1287 29.0 103.771797 31.0 104.756401 31.0 112.151604 26.0 125.0868 29.0 128.050903 732.0 130.055695 31.0 171.872101 30.0 172.040695 999.0 227.975601 372.0 238.547302 29.0 311.954193 31.0 355.019012 172.0 375.218597 33.0 399.008606 199.0 401.023285 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340803 PEPMASS=145.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340803 SCANS=19264 52.101601 33.0 54.237202 29.0 55.018101 86.0 56.6516 30.0 58.005299 142.0 58.208599 32.0 59.013199 999.0 61.888302 30.0 62.814098 30.0 64.6987 33.0 71.013298 961.0 71.050102 37.0 72.992699 291.0 73.028999 55.0 83.013496 144.0 83.049797 108.0 84.992599 35.0 87.008499 984.0 89.0242 396.0 99.008598 127.0 101.060898 88.0 107.617798 41.0 115.003502 384.0 115.039803 52.0 126.399597 33.0 127.003998 47.0 145.014297 193.0 145.050797 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340804 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 82.042 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340804 SCANS=19265 57.0341 245.0 57.0345 293.0 57.034901 214.0 59.012699 322.0 59.0131 643.0 59.013599 985.0 59.014 999.0 59.0144 649.0 59.014801 315.0 71.013603 203.0 73.028099 203.0 73.028702 355.0 73.029297 472.0 73.0299 377.0 73.030502 221.0 85.029099 203.0 87.006798 208.0 87.007599 404.0 87.008301 603.0 87.009102 570.0 87.009903 358.0 89.024101 219.0 99.0448 227.0 159.065506 265.0 159.067398 250.0 201.110199 310.0 201.1129 425.0 201.115601 356.0 201.118301 212.0 215.087204 325.0 215.090195 517.0 215.093201 545.0 215.096207 361.0 260.116608 306.0 260.120514 454.0 260.124512 417.0 260.12851 255.0 261.094086 342.0 261.098114 428.0 261.102112 320.0 261.126099 385.0 261.130096 634.0 261.134186 757.0 261.138214 560.0 261.142212 315.0 261.162201 270.0 261.166199 489.0 261.170197 628.0 261.174194 494.0 261.178192 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340805 PEPMASS=711.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 518.3254 Da; putative annotation: N/A; putative formula: C31H50O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340805 SCANS=19266 57.0336 313.0 59.012901 269.0 68.994499 149.0 69.0336 191.0 71.012802 349.0 72.991997 385.0 73.028603 369.0 75.007599 154.0 83.049202 144.0 85.028397 622.0 87.007797 462.0 87.044197 362.0 89.0233 138.0 95.012802 184.0 97.028503 192.0 97.065002 119.0 99.007797 848.0 99.044296 396.0 101.023399 100.0 109.028503 85.0 111.080299 119.0 112.984703 242.0 113.023499 610.0 119.0495 100.0 121.064697 108.0 123.008499 113.0 123.043999 89.0 123.080803 96.0 125.024101 106.0 125.058998 91.0 135.044495 96.0 137.060104 95.0 137.096298 123.0 141.018204 999.0 159.029495 253.0 217.810394 271.0 217.837006 259.0 232.111206 85.0 235.133408 92.0 253.144104 89.0 303.280914 128.0 347.187286 131.0 349.201904 94.0 365.199097 93.0 381.191406 100.0 421.260193 90.0 533.312927 643.0 534.315491 300.0 535.318787 202.0 551.320984 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340806 PEPMASS=555.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 357.1979 Da; putative annotation: N/A; putative formula: C19H35NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340806 SCANS=19267 81.035004 11.0 82.030403 112.0 82.954597 11.0 85.030098 13.0 86.025398 51.0 92.051598 14.0 94.0308 40.0 108.0467 288.0 112.041901 67.0 114.057098 27.0 128.035599 11.0 136.040497 279.0 198.039001 55.0 269.158508 878.0 356.190613 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340807 PEPMASS=473.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 275.1743 Da; putative annotation: N/A; putative formula: C14H29NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:53:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340807 SCANS=19268 72.364197 41.0 82.030403 333.0 82.954697 172.0 84.951797 164.0 85.030296 39.0 94.0308 61.0 95.2117 39.0 97.625801 42.0 108.0467 764.0 112.041901 221.0 125.098 185.0 126.171501 40.0 130.087204 43.0 136.040497 999.0 143.118393 60.0 167.036697 52.0 198.039597 50.0 229.119995 93.0 229.526398 40.0 230.119995 57.0 274.168091 435.0 312.264801 47.0 387.695312 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340808 PEPMASS=649.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 470.3417 Da; putative annotation: N/A; putative formula: C31H42N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096912_n:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340808 SCANS=19269 52.099602 93.0 52.624699 80.0 54.536301 91.0 59.012299 290.0 62.375999 92.0 62.988899 99.0 67.021599 103.0 68.987999 107.0 71.012299 265.0 89.023003 500.0 113.023499 165.0 118.834602 117.0 121.535103 113.0 138.176498 137.0 138.855499 120.0 179.055405 215.0 210.843597 122.0 243.487793 115.0 248.308304 118.0 303.171112 125.0 333.944489 137.0 339.200287 999.0 340.203308 185.0 649.26532 136.0 649.406006 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340809 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 222.1622 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:6471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340809 SCANS=19270 59.012402 720.0 62.040298 171.0 69.024002 201.0 71.012398 561.0 72.991501 437.0 75.007301 373.0 75.916298 196.0 85.028 999.0 87.0075 591.0 89.023399 236.0 92.761398 195.0 95.297096 191.0 103.181801 197.0 113.023003 725.0 132.005493 221.0 150.207504 201.0 157.666901 204.0 231.604401 218.0 239.163101 224.0 415.192688 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340810 PEPMASS=407.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 318.1314 Da; putative annotation: N/A; putative formula: C14H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340810 SCANS=19271 55.017502 26.0 56.833698 15.0 59.012501 999.0 71.008598 21.0 71.012497 499.0 71.236603 17.0 72.991699 31.0 73.028 44.0 83.012497 31.0 85.028 116.0 89.023102 295.0 94.154404 17.0 95.012299 39.0 98.371002 14.0 101.023003 319.0 102.231697 15.0 107.084801 21.0 110.030403 16.0 113.023102 146.0 119.0336 169.0 121.0644 121.0 123.043602 25.0 131.033203 17.0 133.064499 36.0 143.033203 37.0 151.075195 28.0 161.044098 18.0 165.091202 27.0 179.055298 32.0 191.545197 15.0 197.080902 45.0 206.483093 14.0 227.091202 47.0 245.574402 16.0 313.129089 38.0 331.140594 34.0 345.119202 21.0 357.118805 68.0 368.064697 18.0 375.129913 48.0 377.144989 185.0 389.144501 150.0 407.15509 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340811 PEPMASS=504.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 163.0624 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340811 SCANS=19272 148.040695 18.0 149.045898 36.0 149.053101 11.0 160.043304 15.0 189.055099 12.0 190.051605 12.0 209.057999 17.0 211.0793 13.0 221.072296 13.0 222.066696 18.0 223.085403 18.0 225.049393 18.0 235.039505 18.0 237.061798 41.0 239.069397 55.0 249.055405 43.0 250.064804 21.0 252.076202 19.0 265.047791 34.0 265.082397 29.0 266.209198 50.0 267.064911 901.0 268.070496 60.0 277.048492 15.0 280.079407 20.0 281.078888 58.0 282.089508 999.0 283.097595 76.0 294.053009 172.0 297.113708 666.0 298.110596 28.0 307.059998 86.0 307.076508 26.0 308.059204 16.0 308.074097 44.0 308.088501 10.0 309.078003 155.0 311.054596 102.0 323.099701 32.0 326.079803 308.0 327.088104 16.0 341.098999 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340812 PEPMASS=305.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maclurin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340812 SCANS=19273 63.023399 95.0 65.002701 102.0 81.034302 203.0 83.013496 118.0 93.0345 83.0 95.013496 43.0 96.9599 115.0 107.013901 227.0 107.0504 49.0 109.029602 92.0 112.985802 30.0 121.0298 43.0 125.024498 214.0 127.040901 42.0 130.042206 40.0 131.050095 54.0 137.024506 47.0 139.003403 163.0 145.066299 36.0 147.044403 37.0 149.060898 42.0 151.003601 519.0 155.049805 32.0 157.0298 34.0 163.041 33.0 165.019302 234.0 169.014297 46.0 171.045395 75.0 173.023697 29.0 173.060699 53.0 174.032196 30.0 175.039902 83.0 177.019806 40.0 178.998505 540.0 187.039795 69.0 189.056 108.0 190.026199 31.0 193.013702 55.0 199.040497 147.0 215.0354 90.0 217.050507 214.0 223.020203 49.0 232.033997 46.0 233.043701 49.0 243.0298 215.0 261.040192 214.0 276.022614 40.0 287.020691 68.0 305.030487 999.0 305.068512 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340813 PEPMASS=945.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 796.4165 Da; putative annotation: N/A; putative formula: C52H60O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340813 SCANS=19274 71.012398 877.0 73.028 403.0 75.007301 457.0 85.028 999.0 85.846901 134.0 87.007301 260.0 87.043701 234.0 88.709999 133.0 89.022797 297.0 99.0075 524.0 101.023102 203.0 104.589897 139.0 113.023201 685.0 115.0392 361.0 119.871902 122.0 126.7024 142.0 131.033707 595.0 143.033707 356.0 160.234406 143.0 160.870697 142.0 198.635605 149.0 222.897797 147.0 319.465607 158.0 339.201294 378.0 366.240509 162.0 459.277893 173.0 468.55191 147.0 909.48877 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340814 PEPMASS=341.871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 36.9605 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1034:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340814 SCANS=19275 147.906204 10.0 147.914795 12.0 147.924896 14.0 202.078796 173.0 202.095901 44.0 202.100601 25.0 204.975204 34.0 210.941101 20.0 212.938293 18.0 232.969803 11.0 239.943893 374.0 241.940994 357.0 267.938904 154.0 269.935913 156.0 276.90979 70.0 278.907104 18.0 296.231812 10.0 304.904785 999.0 306.902008 347.0 341.870789 876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340815 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 87.0685 Da; putative annotation: N/A; putative formula: C4H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_502:scan:5808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340815 SCANS=19276 64.946198 149.0 66.6754 144.0 102.743797 166.0 108.282204 159.0 116.050697 495.0 118.030098 298.0 144.045807 999.0 156.955994 156.0 181.444595 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340816 PEPMASS=177.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340816 SCANS=19277 55.017399 27.0 57.033199 175.0 59.012501 582.0 65.121498 11.0 67.017502 24.0 69.033096 54.0 70.249802 33.0 71.012497 149.0 71.048698 15.0 72.991699 189.0 73.028099 83.0 75.007401 573.0 78.957703 75.0 83.012497 14.0 84.020302 15.0 85.028099 207.0 87.007401 142.0 87.043602 54.0 89.022903 16.0 96.781502 16.0 97.028099 159.0 99.0075 93.0 101.023003 999.0 103.0019 19.0 103.038696 31.0 108.747704 11.0 111.007004 19.0 113.022797 21.0 115.038498 652.0 117.017601 81.0 129.0177 63.0 131.033203 32.0 133.027802 19.0 133.048492 14.0 141.0177 83.0 147.0289 16.0 159.028595 254.0 165.064606 14.0 177.017303 24.0 177.020401 23.0 177.0392 598.0 177.052399 21.0 177.074493 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340817 PEPMASS=641.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 432.1799 Da; putative annotation: N/A; putative formula: C24H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340817 SCANS=19278 51.660301 69.0 52.193199 57.0 53.726799 59.0 59.012402 620.0 59.109901 73.0 65.046898 88.0 65.664497 64.0 66.068298 80.0 67.383301 71.0 71.012299 171.0 73.028 88.0 73.2808 71.0 73.373901 73.0 74.473198 67.0 75.007004 68.0 77.678101 97.0 85.027702 205.0 89.022797 244.0 101.0233 145.0 111.264198 71.0 119.699699 72.0 137.022797 99.0 153.054794 92.0 167.034195 154.0 175.097 155.0 189.112595 131.0 195.065994 101.0 197.045197 90.0 207.066605 93.0 209.045303 101.0 219.054092 82.0 225.077103 140.0 238.457199 86.0 242.478195 89.0 325.107605 110.0 326.116608 104.0 327.088593 116.0 342.110413 157.0 357.134796 999.0 391.682495 100.0 431.170898 766.0 433.150391 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340818 PEPMASS=624.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 431.3078 Da; putative annotation: GUDCA - 40.0 eV; putative formula: C26H41NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340818 SCANS=19279 51.039001 23.0 57.034599 57.0 59.013599 141.0 69.023499 23.0 71.013603 179.0 72.992996 51.0 73.029297 26.0 74.024597 793.0 75.008598 365.0 75.028198 50.0 85.029297 330.0 85.154297 27.0 87.008797 48.0 89.024399 50.0 89.080803 23.0 89.993103 24.0 95.013901 46.0 97.670799 23.0 99.008797 68.0 103.0037 43.0 105.568604 31.0 113.0243 466.0 114.027802 53.0 115.003502 44.0 117.0196 58.0 129.019806 42.0 157.014206 53.0 175.025406 151.0 176.029205 32.0 178.281601 69.0 193.036102 75.0 221.151398 23.0 239.462906 25.0 448.308197 220.0 449.312103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340819 PEPMASS=481.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 302.2089 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D5_503:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340819 SCANS=19280 59.013199 999.0 71.013298 541.0 73.029099 206.0 85.029198 332.0 86.507896 134.0 89.024101 455.0 101.024399 947.0 105.440903 126.0 124.356003 139.0 130.309799 129.0 130.685699 147.0 142.642899 153.0 245.760101 137.0 319.211792 714.0 391.59021 174.0 481.263397 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340820 PEPMASS=445.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 252.1737 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340820 SCANS=19281 55.018799 140.0 57.0345 179.0 58.173199 142.0 59.013699 689.0 66.862503 141.0 71.013802 841.0 72.992897 165.0 74.360603 130.0 85.0298 905.0 97.815697 145.0 113.025497 725.0 124.900803 138.0 127.006302 133.0 128.012207 181.0 134.673401 145.0 145.837799 149.0 269.046112 227.0 269.176788 999.0 355.806 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340821 PEPMASS=839.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 676.3094 Da; putative annotation: N/A; putative formula: C33H36N14O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340821 SCANS=19282 59.012501 64.0 67.698601 71.0 67.701797 19.0 71.012497 158.0 73.028099 192.0 81.033401 12.0 83.012604 86.0 85.028 16.0 87.007401 15.0 89.023003 44.0 95.362701 10.0 97.028099 167.0 99.0438 13.0 101.023102 945.0 103.038902 68.0 113.022903 43.0 115.039001 74.0 119.033798 32.0 125.023399 34.0 131.033295 16.0 143.033905 188.0 145.049805 19.0 161.044495 999.0 163.060104 309.0 178.449707 11.0 203.753998 11.0 205.070908 125.0 247.082199 383.0 265.092896 140.0 325.1138 315.0 483.089294 12.0 530.068115 11.0 573.631714 11.0 667.669678 11.0 833.89978 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340822 PEPMASS=255.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340822 SCANS=19283 81.034103 486.0 83.049797 18.0 95.049896 81.0 97.029297 19.0 97.065498 26.0 99.044998 18.0 107.050102 21.0 108.0215 19.0 109.029404 16.0 109.065804 17.0 111.008797 44.0 111.045303 18.0 123.045197 999.0 123.0812 42.0 125.0243 48.0 125.060898 18.0 135.008896 29.0 135.045105 35.0 135.081299 16.0 137.060898 21.0 139.040298 38.0 139.076508 20.0 149.024399 17.0 149.097305 64.0 151.003601 20.0 151.0401 17.0 151.076599 36.0 164.011703 34.0 165.092194 19.0 167.035004 845.0 167.071793 61.0 167.107895 108.0 178.998795 29.0 179.035294 37.0 179.070694 24.0 183.102295 23.0 192.030106 19.0 193.014893 24.0 193.086899 53.0 197.009201 31.0 211.024902 364.0 211.063599 35.0 211.097702 159.0 223.025299 77.0 237.0047 21.0 237.076904 36.0 255.015106 108.0 255.0504 55.0 255.087799 413.0 255.123901 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340823 PEPMASS=461.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 266.2617 Da; putative annotation: N/A; putative formula: C18H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:6961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340823 SCANS=19284 57.202801 54.0 57.2131 60.0 59.0126 122.0 61.604198 70.0 69.324402 74.0 71.012497 213.0 75.007401 419.0 78.957703 92.0 87.007103 88.0 94.532997 66.0 129.018005 149.0 164.067596 90.0 177.038803 222.0 253.631607 71.0 275.838104 84.0 283.264496 306.0 317.706787 81.0 452.642487 76.0 461.310608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340824 PEPMASS=1305.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1112.563 Da; putative annotation: N/A; putative formula: C55H84O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340824 SCANS=19285 70.9375 11.0 79.1092 15.0 85.029701 96.0 95.0158 29.0 99.008698 49.0 101.022301 47.0 103.004898 109.0 113.024399 385.0 114.746002 15.0 115.006104 27.0 131.0345 128.0 133.016296 162.0 143.010101 17.0 144.160706 12.0 157.017303 73.0 162.044006 12.0 163.025803 36.0 175.026703 81.0 176.029007 14.0 193.003006 14.0 193.034897 999.0 194.033401 17.0 195.038605 10.0 199.017303 15.0 256.042999 10.0 279.00769 23.0 313.040894 11.0 364.966492 14.0 382.995605 11.0 481.189209 11.0 487.297913 11.0 501.33371 13.0 502.332214 12.0 585.196777 14.0 611.364319 11.0 630.282227 12.0 682.473328 14.0 1129.546143 15.0 1165.506348 18.0 1305.574219 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340825 PEPMASS=159.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 25.9794 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_28_T10_NEG:scan:3799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340825 SCANS=19286 55.017601 110.0 55.018002 169.0 55.018398 183.0 55.0187 139.0 57.0336 120.0 57.034 146.0 57.034401 120.0 59.0121 137.0 59.012501 407.0 59.012901 698.0 59.013401 861.0 59.013802 619.0 59.014198 328.0 83.013496 142.0 83.014198 142.0 85.028503 153.0 85.029297 205.0 85.029999 198.0 85.030701 138.0 85.065002 128.0 85.065697 166.0 85.066498 151.0 87.0084 118.0 87.009201 110.0 97.028603 110.0 97.029503 141.0 97.030403 120.0 101.022797 270.0 101.023804 455.0 101.024696 546.0 101.025703 395.0 101.026703 216.0 115.037804 333.0 115.038902 585.0 115.0401 739.0 115.041298 551.0 115.042503 309.0 115.075401 127.0 115.076599 165.0 115.077797 152.0 159.0298 112.0 159.031799 108.0 159.061905 288.0 159.063797 642.0 159.065704 999.0 159.067596 910.0 159.069504 544.0 159.071396 208.0 159.077393 153.0 159.0793 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340826 PEPMASS=180.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 15.0191 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340826 SCANS=19287 72.991997 103.0 72.992599 156.0 72.993202 147.0 73.029198 97.0 75.006897 278.0 75.0075 606.0 75.008102 959.0 75.008698 999.0 75.0093 657.0 75.010002 326.0 75.010597 92.0 76.010498 224.0 76.0112 393.0 76.011803 521.0 76.012398 413.0 76.013 242.0 82.037201 93.0 82.037903 121.0 82.038597 94.0 94.028999 119.0 94.0299 150.0 94.0308 114.0 122.022003 174.0 122.0233 312.0 122.024597 422.0 122.025902 341.0 122.0271 201.0 144.036102 113.0 144.037796 156.0 144.039398 126.0 150.017105 95.0 150.018906 150.0 150.020599 153.0 150.0224 98.0 162.0466 149.0 162.048599 216.0 162.050598 193.0 162.052505 117.0 165.039398 262.0 165.041397 444.0 165.043396 546.0 165.045395 401.0 165.047394 223.0 180.052597 165.0 180.054901 442.0 180.057205 736.0 180.059494 879.0 180.061798 653.0 180.064102 382.0 180.066406 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340827 PEPMASS=321.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 108.0314 Da; putative annotation: N/A; putative formula: C5H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:5967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340827 SCANS=19288 41.9972 69.0 51.3577 59.0 59.015301 69.0 61.985199 344.0 62.965 59.0 69.0317 59.0 71.009697 59.0 72.987999 59.0 74.989899 69.0 78.720398 69.0 78.9562 999.0 80.911301 69.0 81.467201 59.0 83.045197 59.0 85.027901 138.0 87.007797 59.0 96.962502 782.0 99.929802 59.0 103.050201 59.0 104.001099 59.0 112.7127 59.0 112.945602 59.0 114.996498 59.0 122.022797 59.0 125.028099 428.0 130.974396 59.0 137.542999 59.0 139.037094 59.0 141.011093 59.0 141.672699 59.0 145.017807 59.0 146.046906 59.0 149.015396 59.0 150.968994 69.0 152.129898 59.0 154.016495 59.0 156.994003 69.0 169.006607 138.0 176.997299 207.0 178.952805 69.0 189.059601 69.0 195.001404 645.0 216.9487 69.0 233.099304 69.0 239.074295 69.0 250.029602 69.0 259.058685 69.0 277.049805 69.0 302.835999 138.0 321.066101 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340828 PEPMASS=281.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 191.9756 Da; putative annotation: N/A; putative formula: C4H5N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:5265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340828 SCANS=19289 58.005402 118.0 59.0126 212.0 59.013 344.0 59.013401 380.0 59.013901 257.0 59.014301 131.0 71.011902 185.0 71.012398 488.0 71.013 816.0 71.013603 999.0 71.014099 734.0 71.014702 409.0 72.992203 156.0 72.992798 210.0 72.993401 169.0 78.957199 221.0 78.957802 467.0 78.958504 731.0 78.959099 745.0 78.959801 484.0 78.960503 235.0 85.028503 210.0 85.029198 285.0 85.029999 231.0 85.030701 137.0 87.0084 158.0 87.009201 144.0 89.0224 146.0 89.023201 302.0 89.024002 465.0 89.024803 454.0 89.025597 288.0 89.026398 133.0 101.021896 197.0 101.022797 433.0 101.023804 687.0 101.024803 719.0 101.025703 473.0 101.026703 235.0 113.022903 206.0 113.024101 300.0 113.0252 263.0 113.026398 160.0 119.034599 161.0 119.035896 145.0 221.061005 283.0 221.064102 475.0 221.0672 566.0 221.070297 410.0 221.073395 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340829 PEPMASS=252.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 64.0353 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340829 SCANS=19290 59.012402 15.0 98.023201 74.0 108.044098 90.0 109.047501 13.0 118.028397 159.0 119.031502 17.0 120.044197 11.0 132.994904 16.0 134.023102 22.0 142.013107 21.0 144.044296 604.0 145.047806 165.0 162.054993 393.0 163.058502 102.0 178.983002 14.0 188.0345 999.0 189.037903 345.0 190.039993 13.0 206.045197 22.0 233.055603 16.0 235.009506 12.0 251.148102 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340830 PEPMASS=339.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 126.1015 Da; putative annotation: N/A; putative formula: C4H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340830 SCANS=19291 73.0308 43.0 97.064697 84.0 106.0373 40.0 123.076599 54.0 125.098602 345.0 137.093704 57.0 139.113297 29.0 141.069107 29.0 142.123306 43.0 149.071503 53.0 151.113098 86.0 152.108002 78.0 153.061096 36.0 153.094406 36.0 153.124496 54.0 165.126694 68.0 169.081696 28.0 169.133194 44.0 173.104202 32.0 174.037201 29.0 179.144897 68.0 181.056595 33.0 183.011093 816.0 183.112198 39.0 186.113403 53.0 189.043701 33.0 198.953903 41.0 200.138 34.0 209.115097 67.0 219.141998 29.0 221.151596 104.0 229.165405 37.0 241.071106 30.0 249.230103 38.0 251.207199 188.0 251.232407 38.0 259.165497 31.0 259.202789 55.0 265.160309 63.0 277.178802 238.0 277.219208 226.0 279.189392 73.0 293.207611 87.0 293.225403 33.0 294.247803 166.0 295.19339 33.0 295.225708 451.0 321.216003 78.0 339.096405 54.0 339.19751 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340831 PEPMASS=497.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 304.2405 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ126_neg_1:scan:3578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340831 SCANS=19292 55.955502 193.0 56.128502 163.0 57.0336 168.0 59.012901 453.0 72.992104 571.0 73.028702 295.0 80.915604 184.0 85.028603 295.0 87.007401 223.0 89.023697 257.0 96.9589 348.0 103.002602 281.0 113.023399 503.0 121.065903 146.0 121.982201 142.0 157.013 203.0 161.058701 149.0 193.034897 267.0 193.052994 161.0 206.9561 196.0 219.621201 999.0 249.347702 159.0 279.019287 155.0 497.195892 177.0 497.283813 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340832 PEPMASS=843.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 650.3492 Da; putative annotation: N/A; putative formula: C28H54N6O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340832 SCANS=19293 59.013699 114.0 65.905502 65.0 71.013802 165.0 72.993202 281.0 73.336601 75.0 75.008904 104.0 83.013702 77.0 84.256203 85.0 85.029602 124.0 87.008904 73.0 98.051498 72.0 99.4077 74.0 112.787003 75.0 113.024498 249.0 117.070702 78.0 129.920197 78.0 153.017303 90.0 154.996399 228.0 193.035706 299.0 215.0177 142.0 226.936707 75.0 230.828506 80.0 245.333893 66.0 299.038513 129.0 351.057495 151.0 372.644714 70.0 383.821014 73.0 404.348602 71.0 541.123901 78.0 843.385925 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340833 PEPMASS=541.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 172.0354 Da; putative annotation: N/A; putative formula: C4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340833 SCANS=19294 72.994102 36.0 85.030296 77.0 87.0065 29.0 113.026001 89.0 115.002296 359.0 131.0336 192.0 157.011597 249.0 175.022705 620.0 273.027496 173.0 291.037689 179.0 351.053986 334.0 355.165588 118.0 365.071503 420.0 407.093811 359.0 461.148712 135.0 481.077789 276.0 497.167694 327.0 541.086121 49.0 541.103882 999.0 541.131775 146.0 541.141602 219.0 541.162476 828.0 541.20752 292.0 541.223206 49.0 541.28363 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340834 PEPMASS=247.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 87.0227 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_5:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340834 SCANS=19295 116.0448 738.0 117.047997 39.0 160.033295 999.0 161.036407 59.0 247.061996 47.0 247.104797 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340835 PEPMASS=432.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 264.0428 Da; putative annotation: N/A; putative formula: C8H14N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340835 SCANS=19296 59.013901 20.0 80.964996 18.0 108.048401 27.0 112.982903 14.0 119.018402 54.0 121.034401 29.0 122.060402 82.0 124.027496 47.0 138.055496 282.0 149.603302 24.0 150.056198 729.0 155.081802 16.0 156.102997 25.0 158.055893 16.0 164.072998 54.0 166.051193 188.0 168.065796 999.0 169.097702 21.0 182.093994 40.0 190.087494 18.0 194.092499 27.0 200.097504 19.0 203.081894 79.0 207.094604 38.0 209.127106 85.0 210.086807 57.0 210.132507 38.0 212.103195 167.0 215.082397 153.0 219.080597 102.0 221.996506 97.0 225.091293 39.0 244.095306 10.0 249.141296 10.0 251.9953 10.0 256.111511 21.0 263.001587 21.0 274.122314 11.0 281.03949 33.0 313.0466 202.0 313.059113 46.0 372.086609 246.0 396.248688 20.0 432.166809 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340836 PEPMASS=462.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 244.0689 Da; putative annotation: N/A; putative formula: C11H17O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340836 SCANS=19297 80.967697 11.0 126.091599 14.0 126.1026 28.0 131.070007 11.0 142.088501 37.0 148.042999 167.0 154.086395 15.0 170.082901 224.0 182.040497 33.0 216.083298 18.0 217.026093 50.0 218.021194 27.0 218.048096 27.0 218.087204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340837 PEPMASS=539.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 346.0781 Da; putative annotation: N/A; putative formula: C13H14N8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:8808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340837 SCANS=19298 51.151798 31.0 59.009899 23.0 59.012402 218.0 71.012199 191.0 72.662201 25.0 72.9916 270.0 73.027802 32.0 74.378799 24.0 78.957397 170.0 79.223297 25.0 85.028 57.0 89.022697 121.0 89.805199 28.0 101.022697 68.0 103.001503 54.0 113.022499 289.0 113.905998 33.0 129.089401 35.0 133.012405 519.0 141.014999 193.0 152.994095 183.0 153.015198 123.0 154.994293 999.0 157.085495 47.0 159.100098 40.0 171.101395 196.0 172.103806 31.0 175.022995 74.0 187.0961 62.0 193.033203 309.0 215.015503 425.0 217.001297 168.0 220.830902 68.0 237.090302 160.0 263.068909 80.0 292.923187 42.0 293.135315 67.0 295.093414 31.0 305.080688 183.0 323.092712 33.0 374.991913 90.0 461.079315 43.0 479.089203 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340838 PEPMASS=677.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 174.0529 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340838 SCANS=19299 79.824501 120.0 89.023903 319.0 93.033997 171.0 113.023598 735.0 148.7341 207.0 148.743607 282.0 148.754898 443.0 156.636093 161.0 161.044403 369.0 162.780594 178.0 173.044205 255.0 173.517395 135.0 173.541199 808.0 179.054504 448.0 183.709595 121.0 263.075104 130.0 289.472595 155.0 341.107086 269.0 503.1604 999.0 506.078796 151.0 677.21582 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340839 PEPMASS=434.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 238.209 Da; putative annotation: N/A; putative formula: C19H26O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_36hr_1_PLipid_062_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340839 SCANS=19300 140.155899 153.0 196.054703 999.0 228.078705 100.0 237.274399 149.0 263.090912 53.0 373.270386 484.0 389.446106 140.0 390.29599 134.0 402.073212 300.0 415.908508 243.0 434.367096 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340840 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 94.042 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340840 SCANS=19301 56.1563 18.0 56.943901 20.0 57.033901 47.0 59.010899 16.0 59.0131 259.0 63.270699 15.0 64.991402 23.0 65.576599 17.0 71.013298 130.0 75.008301 160.0 75.383797 18.0 79.957001 193.0 80.964699 241.0 85.029099 504.0 87.0084 83.0 89.024101 44.0 93.034302 432.0 95.013702 165.0 98.019096 27.0 98.024399 210.0 99.008499 197.0 103.003502 22.0 108.115402 22.0 109.029503 100.0 113.024498 638.0 115.0037 35.0 117.019501 78.0 117.840599 20.0 129.019699 35.0 132.044907 39.0 146.061295 38.0 152.024704 20.0 152.917297 26.0 161.035995 233.0 164.997299 31.0 175.025299 89.0 188.986694 243.0 190.051804 32.0 200.971695 23.0 201.113403 190.0 212.002396 999.0 212.022003 46.0 226.017593 182.0 226.395996 22.0 227.104004 264.0 269.024414 48.0 269.067505 51.0 269.114197 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340841 PEPMASS=493.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 314.2458 Da; putative annotation: N/A; putative formula: C18H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:6117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340841 SCANS=19302 56.375401 59.0 58.387699 57.0 58.8867 60.0 59.012798 195.0 62.697498 61.0 71.012901 166.0 78.958099 133.0 85.526398 56.0 86.641602 61.0 89.023399 319.0 93.988602 64.0 95.651001 58.0 96.9589 72.0 101.0233 232.0 103.776299 55.0 113.023598 138.0 119.034103 80.0 126.353104 61.0 126.677803 74.0 128.567993 60.0 131.033905 81.0 149.044907 149.0 161.044296 70.0 161.420395 60.0 188.945801 67.0 313.2388 101.0 315.181091 74.0 331.24881 317.0 388.368011 67.0 447.222687 163.0 493.177185 386.0 493.302399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340842 PEPMASS=383.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 118.0384 Da; putative annotation: N/A; putative formula: C3H6N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:3432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340842 SCANS=19303 93.032501 59.0 96.962303 571.0 112.0756 194.0 113.036903 195.0 117.036903 594.0 119.049797 999.0 131.073807 140.0 145.030502 294.0 162.056107 311.0 169.092102 79.0 169.104996 79.0 176.069397 283.0 225.062302 366.0 227.099503 368.0 277.096405 813.0 285.107391 515.0 285.137085 309.0 327.171814 221.0 339.111298 450.0 383.106598 358.0 383.193604 478.0 383.226105 836.0 383.244598 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340843 PEPMASS=588.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 409.3212 Da; putative annotation: N/A; putative formula: C25H39N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340843 SCANS=19304 59.012402 999.0 59.5583 86.0 62.877602 92.0 65.037903 96.0 66.891701 83.0 71.012299 611.0 72.455299 80.0 78.957703 90.0 79.923401 110.0 81.968498 91.0 89.023003 808.0 101.023003 639.0 101.068298 102.0 109.955704 104.0 112.984299 537.0 113.023201 327.0 119.033699 401.0 120.782204 103.0 125.095703 286.0 136.684998 98.0 192.266205 106.0 256.167908 113.0 270.24411 308.0 408.311615 213.0 588.377808 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340844 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 254.0794 Da; putative annotation: N/A; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098365_n:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340844 SCANS=19305 51.8596 74.0 54.9613 74.0 59.012299 366.0 61.562099 77.0 67.500999 89.0 69.862099 96.0 71.012299 237.0 75.442101 83.0 79.218597 85.0 86.035004 95.0 87.471603 91.0 89.022797 124.0 95.381104 88.0 101.023003 124.0 123.0075 424.0 124.015297 433.0 138.031006 657.0 139.038895 999.0 153.054703 378.0 168.751205 90.0 175.096695 155.0 181.049194 149.0 182.021103 183.0 183.029297 503.0 196.037506 113.0 197.044495 513.0 211.061996 101.0 271.082306 960.0 327.072296 183.0 341.087708 370.0 366.249786 103.0 481.136292 485.0 526.446899 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340845 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 109.0056 Da; putative annotation: N/A; putative formula: C7H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340845 SCANS=19306 59.013699 488.0 59.015598 32.0 61.021 12.0 71.013802 172.0 79.055397 17.0 81.034599 21.0 83.013901 21.0 85.029503 72.0 89.024399 129.0 91.019096 17.0 93.034599 176.0 95.013802 24.0 101.024399 77.0 107.013901 21.0 108.021698 87.0 109.029602 35.0 111.008904 11.0 113.024498 106.0 119.035004 73.0 121.029602 632.0 121.034599 17.0 123.045197 416.0 125.024498 30.0 141.019806 13.0 149.024506 19.0 150.032196 15.0 151.003601 47.0 152.011597 101.0 159.030106 12.0 165.055695 15.0 166.027298 51.0 167.035004 535.0 167.071503 15.0 173.504593 18.0 179.056503 14.0 181.050797 70.0 194.022095 23.0 202.078796 306.0 202.095993 70.0 202.100494 44.0 205.035706 14.0 209.035599 13.0 209.045593 286.0 239.056305 47.0 269.066711 84.0 283.10379 22.0 314.064392 14.0 329.087891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340846 PEPMASS=373.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 114.0449 Da; putative annotation: N/A; putative formula: C3H7N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:5509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340846 SCANS=19307 50.195 11.0 50.531898 10.0 57.032902 38.0 59.012199 51.0 61.012501 13.0 71.012199 62.0 72.4813 11.0 80.865799 11.0 84.020103 24.0 85.024101 13.0 85.028 443.0 86.031303 84.0 87.007004 17.0 87.032402 56.0 88.837502 13.0 89.022903 50.0 89.2892 14.0 92.110802 57.0 96.958603 719.0 96.964897 31.0 101.022797 37.0 113.022797 14.0 115.446404 16.0 119.033302 29.0 129.017807 38.0 131.022903 14.0 131.070206 202.0 133.013 21.0 147.028503 20.0 150.209503 16.0 162.922501 15.0 174.813904 14.0 191.019104 127.0 192.022705 79.0 193.023407 162.0 203.876801 15.0 209.0298 249.0 210.033401 167.0 211.034302 410.0 211.054703 20.0 231.5289 14.0 240.818604 13.0 241.002396 191.0 241.748505 13.0 259.013214 999.0 259.053986 19.0 291.126495 22.0 293.125 346.0 373.032288 30.0 373.081512 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340847 PEPMASS=463.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 261.1464 Da; putative annotation: N/A; putative formula: C14H19N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340847 SCANS=19308 51.4706 14.0 54.9674 11.0 57.1106 10.0 73.0298 25.0 83.860603 13.0 87.045502 12.0 88.992699 12.0 97.066399 14.0 121.065804 12.0 127.695198 11.0 133.385101 12.0 166.785706 12.0 190.085297 11.0 202.061707 17.0 202.078796 999.0 203.082504 130.0 213.740005 13.0 278.250702 11.0 283.310913 12.0 343.190186 14.0 387.179199 17.0 387.21579 25.0 419.244995 21.0 431.205994 15.0 463.157898 21.0 463.193787 95.0 463.235687 218.0 463.271606 83.0 463.307495 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340848 PEPMASS=803.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 478.21 Da; putative annotation: N/A; putative formula: C19H34N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200507_neg_1:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340848 SCANS=19309 79.955704 18.0 96.958603 28.0 183.0112 20.0 293.178802 19.0 325.184113 999.0 326.186798 35.0 327.183411 24.0 339.199097 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340849 PEPMASS=920.626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 759.5807 Da; putative annotation: N/A; putative formula: C49H77NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:14200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340849 SCANS=19310 69.032997 17.0 69.3965 13.0 71.012299 773.0 72.9916 24.0 73.028 200.0 78.957397 36.0 83.012299 53.0 85.027901 123.0 87.007202 167.0 87.043503 21.0 89.022797 999.0 95.012199 49.0 97.027901 87.0 99.007004 38.0 101.022697 926.0 107.033203 15.0 110.973801 86.0 111.006699 22.0 113.022598 440.0 115.0382 29.0 119.033302 278.0 125.022598 94.0 131.032898 74.0 141.015594 97.0 143.033096 369.0 143.045898 15.0 149.043503 44.0 152.994003 22.0 155.033401 24.0 161.043594 392.0 179.054199 618.0 203.055298 31.0 221.064896 628.0 223.018707 23.0 237.219803 21.0 245.064804 34.0 255.230896 57.0 255.9655 12.0 262.849304 12.0 263.0755 139.0 280.263306 39.0 281.248291 17.0 283.261902 18.0 536.501404 36.0 664.624207 13.0 698.553528 153.0 753.701721 12.0 841.485229 14.0 860.60553 462.0 861.602905 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340850 PEPMASS=607.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 45.9671 Da; putative annotation: N/A; putative formula: H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Hilic_Neg:scan:4096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340850 SCANS=19311 84.008598 14.0 173.408905 34.0 195.138306 14.0 219.138107 28.0 223.133102 51.0 247.132996 32.0 279.231903 339.0 280.094299 22.0 281.247406 999.0 291.122803 33.0 297.24231 104.0 299.258087 18.0 337.16449 134.0 504.344513 19.0 561.407898 13.0 561.486877 785.0 607.456116 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340851 PEPMASS=409.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 172.0735 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340851 SCANS=19312 55.019001 11.0 57.034698 15.0 59.013901 440.0 59.016998 15.0 71.013901 191.0 72.993202 15.0 73.029602 120.0 75.008797 999.0 83.014 48.0 85.029602 37.0 85.066002 109.0 87.008797 19.0 89.024498 44.0 91.458603 15.0 101.024498 90.0 113.024399 31.0 113.060997 37.0 115.040398 22.0 117.019501 17.0 129.019897 28.0 138.032593 15.0 193.072296 15.0 219.050797 99.0 237.037399 12.0 237.061798 388.0 279.07251 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340852 PEPMASS=264.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340852 SCANS=19313 55.514999 141.0 58.1017 134.0 59.013199 369.0 71.013496 999.0 73.029297 177.0 85.029099 341.0 89.0242 231.0 99.008698 189.0 101.024597 829.0 102.055801 268.0 113.0243 418.0 136.142395 151.0 138.640396 156.0 161.045502 404.0 262.759888 146.0 264.109192 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340853 PEPMASS=397.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 76.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std1_7_21:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340853 SCANS=19314 85.028999 27.0 89.982399 26.0 113.060997 31.0 129.055695 27.0 138.398605 26.0 187.043396 29.0 241.125397 37.0 247.099701 25.0 259.134186 280.0 264.1409 26.0 267.710114 26.0 277.144806 59.0 295.156097 31.0 303.125 389.0 317.038788 45.0 317.179413 44.0 321.13501 999.0 339.145111 53.0 379.176208 69.0 397.189087 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340854 PEPMASS=1103.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 910.4841 Da; putative annotation: N/A; putative formula: C50H66N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340854 SCANS=19315 103.001801 52.0 112.988403 31.0 113.021896 72.0 113.155403 21.0 125.0233 58.0 129.345398 20.0 131.034393 126.0 144.1138 36.0 163.023605 54.0 193.035797 475.0 193.251404 22.0 194.040405 84.0 195.043198 43.0 277.059814 31.0 316.95871 20.0 326.446289 20.0 337.122101 30.0 351.134399 40.0 369.932098 20.0 389.138306 24.0 499.306305 32.0 585.198975 28.0 671.373596 20.0 681.270325 41.0 830.122986 37.0 867.368896 56.0 868.33551 29.0 891.436523 27.0 944.544617 29.0 945.378784 34.0 956.031128 30.0 971.091614 25.0 971.446899 31.0 972.469971 47.0 974.95752 24.0 1055.517456 28.0 1089.001343 54.0 1091.337036 31.0 1101.171875 28.0 1101.47583 188.0 1102.47644 51.0 1102.534668 35.0 1102.738892 43.0 1103.024048 25.0 1103.075928 30.0 1103.297363 21.0 1103.492676 999.0 1103.738892 32.0 1103.821655 23.0 1103.894653 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340855 PEPMASS=181.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 13.9252 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060085:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340855 SCANS=19316 62.133499 139.0 77.829102 15.0 106.040802 433.0 107.865898 46.0 109.118896 11.0 111.072502 32.0 112.122002 14.0 113.075104 33.0 113.975601 14.0 120.301399 13.0 121.106201 44.0 122.030899 111.0 123.236801 21.0 124.113503 54.0 125.9655 10.0 136.118195 11.0 138.286301 65.0 139.160904 200.0 140.107101 88.0 141.074493 17.0 150.060898 999.0 151.081604 122.0 153.338898 23.0 154.062897 28.0 155.070602 56.0 156.174606 58.0 164.027893 73.0 165.059097 63.0 168.063995 309.0 181.957199 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340856 PEPMASS=388.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.927 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340856 SCANS=19317 71.012604 183.0 74.992104 269.0 79.957703 203.0 83.013496 176.0 85.030502 165.0 89.023399 186.0 89.088799 169.0 89.239197 76.0 91.663902 127.0 95.950302 131.0 96.0774 86.0 96.959999 548.0 98.957298 169.0 99.165703 69.0 101.023499 172.0 113.126701 134.0 113.377098 79.0 119.034401 307.0 119.102097 138.0 135.9711 124.0 178.093704 183.0 179.054001 293.0 274.98941 155.0 341.005798 131.0 341.109711 999.0 342.115997 148.0 343.115295 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340857 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340857 SCANS=19318 57.033699 84.0 59.012798 141.0 68.997498 25.0 69.0336 158.0 71.012802 173.0 72.992104 180.0 73.028397 135.0 75.007698 71.0 79.018097 25.0 83.013 51.0 83.049103 22.0 85.028397 240.0 87.007698 238.0 87.013199 22.0 89.023598 39.0 95.012802 105.0 95.049301 23.0 97.028397 186.0 99.007698 999.0 99.044197 64.0 100.010902 58.0 101.023399 101.0 111.007797 73.0 112.984901 38.0 113.023399 259.0 117.018204 59.0 123.007896 40.0 129.018707 46.0 131.033997 73.0 141.018402 632.0 142.022293 41.0 159.029099 487.0 160.033096 38.0 220.458893 44.0 223.133499 236.0 224.137207 33.0 237.149094 195.0 238.153107 29.0 285.149689 25.0 327.160492 28.0 329.139313 22.0 329.175903 22.0 347.187988 54.0 347.245087 27.0 349.203003 142.0 350.206604 25.0 369.085388 68.0 369.226196 37.0 373.162994 28.0 415.136993 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340858 PEPMASS=257.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 96.0242 Da; putative annotation: N/A; putative formula: C4H5N2O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340858 SCANS=19319 55.019501 46.0 59.012402 72.0 85.0299 86.0 85.065697 86.0 97.0261 61.0 99.044601 93.0 111.008598 164.0 111.045601 164.0 113.023697 298.0 123.0457 242.0 125.024101 732.0 131.072998 410.0 135.053497 145.0 138.032303 366.0 139.038406 110.0 153.054703 77.0 167.033203 282.0 167.041901 81.0 168.045303 40.0 169.049896 81.0 179.035797 42.0 185.042892 191.0 197.047897 656.0 257.066711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340859 PEPMASS=727.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 534.2013 Da; putative annotation: N/A; putative formula: C30H26N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:2884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340859 SCANS=19320 54.376499 23.0 102.796303 22.0 129.8862 27.0 134.037994 441.0 148.430603 26.0 149.061295 221.0 160.017303 50.0 161.026901 27.0 175.040802 192.0 178.028107 204.0 179.035904 40.0 193.0513 999.0 196.7659 23.0 286.89621 34.0 518.578674 27.0 551.197083 43.0 659.373474 31.0 727.24408 64.0 727.433289 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340860 PEPMASS=302.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0039 Da; putative annotation: N/A; putative formula: H3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer4_RBC_1h_NEG:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340860 SCANS=19321 110.0233 17.0 110.024101 31.0 110.025002 40.0 110.025902 35.0 110.026802 22.0 111.008698 10.0 128.031693 14.0 128.032806 89.0 128.033905 205.0 128.035004 299.0 128.036102 305.0 128.037201 218.0 128.0383 102.0 128.039398 24.0 196.058197 21.0 196.060303 30.0 196.062393 29.0 196.064499 20.0 240.032394 10.0 240.035202 14.0 240.037994 16.0 240.040802 62.0 240.043594 310.0 240.046494 691.0 240.049301 993.0 240.052094 999.0 240.054901 706.0 240.057693 326.0 240.060501 76.0 266.024689 22.0 266.027893 33.0 266.031189 35.0 266.034485 25.0 266.037811 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340861 PEPMASS=174.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 10.9411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_60_E-FW-TxCtrl-noInc_5__179:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340861 SCANS=19322 57.253399 209.0 75.530602 242.0 101.886398 201.0 118.966797 294.0 145.704605 226.0 146.961502 999.0 164.010498 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340862 PEPMASS=249.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D7:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340862 SCANS=19323 59.013599 146.0 71.013802 153.0 72.992897 12.0 73.029404 68.0 78.959 147.0 85.029404 15.0 89.024399 197.0 92.927902 873.0 94.925003 18.0 96.969498 76.0 101.024399 166.0 108.020302 13.0 113.0242 17.0 115.003601 13.0 115.020699 227.0 119.035103 17.0 133.014206 59.0 136.917801 20.0 149.045502 10.0 151.026001 117.0 154.927597 12.0 159.046494 18.0 174.996902 18.0 177.057693 35.0 190.925995 55.0 193.071198 41.0 211.082306 999.0 212.887299 15.0 213.087601 40.0 233.992493 34.0 248.884003 21.0 249.017197 16.0 249.055695 37.0 249.078506 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340863 PEPMASS=673.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 480.4153 Da; putative annotation: N/A; putative formula: C34H56O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep3:scan:4504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340863 SCANS=19324 59.013699 175.0 61.988201 110.0 68.995796 29.0 71.013901 221.0 72.993103 154.0 75.008797 61.0 85.029503 225.0 87.008797 94.0 89.024498 75.0 92.996101 26.0 103.003899 39.0 112.985703 114.0 113.024597 435.0 131.035507 34.0 175.025497 31.0 192.989807 32.0 193.035599 478.0 194.039093 76.0 206.989197 28.0 220.985107 27.0 227.110703 69.0 232.801895 28.0 241.011795 28.0 242.987701 35.0 255.233902 31.0 266.987 33.0 360.991608 31.0 368.996399 39.0 376.987213 71.0 378.983093 37.0 382.99411 36.0 400.987396 77.0 401.34259 63.0 402.997894 38.0 409.009003 88.0 414.985596 32.0 420.992188 57.0 428.976013 51.0 438.985291 32.0 448.983887 72.0 449.032013 32.0 464.979706 28.0 468.995697 106.0 488.987 121.0 498.451904 30.0 509.001495 76.0 532.99939 27.0 553.001587 29.0 573.002075 28.0 673.453186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340864 PEPMASS=336.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 143.0929 Da; putative annotation: N/A; putative formula: C3H9N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_101NEG:scan:4097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340864 SCANS=19325 50.8228 25.0 55.514 31.0 57.120899 30.0 62.948101 24.0 63.753799 30.0 67.028702 24.0 67.277603 25.0 68.8153 25.0 70.507401 25.0 71.013901 52.0 71.0662 23.0 72.993103 76.0 75.419601 26.0 75.736198 27.0 79.957497 36.0 85.0298 61.0 89.024902 26.0 94.126198 27.0 95.014397 31.0 101.024803 51.0 109.676498 26.0 113.025101 168.0 116.050903 31.0 127.966202 27.0 131.035797 38.0 142.174805 27.0 145.686493 33.0 158.595795 25.0 173.475693 55.0 183.105606 29.0 188.727798 31.0 193.036804 374.0 196.959305 24.0 208.695099 25.0 215.442902 29.0 238.479507 27.0 239.975494 30.0 243.8815 95.0 256.172394 301.0 261.892609 83.0 336.129913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340865 PEPMASS=638.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 212.0083 Da; putative annotation: N/A; putative formula: C8N6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person15_RBC_youth_NEG:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340865 SCANS=19326 197.1259 34.0 197.127899 60.0 197.130005 70.0 197.132095 54.0 197.134201 25.0 272.954315 26.0 272.957703 28.0 290.959412 34.0 290.963196 67.0 290.966888 81.0 290.970703 67.0 290.974396 35.0 328.030304 37.0 328.03479 137.0 328.039307 266.0 328.043793 342.0 328.048309 308.0 328.052704 189.0 328.05719 69.0 346.053894 25.0 346.058685 24.0 386.297485 23.0 407.993103 23.0 407.99939 71.0 408.005615 120.0 408.01181 136.0 408.018097 110.0 408.024292 60.0 425.998596 70.0 426.005188 328.0 426.011902 713.0 426.018494 999.0 426.025085 978.0 426.031799 666.0 426.038391 288.0 426.045105 54.0 484.041901 27.0 484.049896 29.0 502.966003 26.0 502.974487 33.0 502.983093 28.0 522.037781 27.0 522.046814 28.0 540.026672 43.0 540.036194 101.0 540.045715 155.0 540.055176 167.0 540.064697 129.0 540.074219 68.0 540.083679 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340866 PEPMASS=447.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[[5-(4-Methoxyphenyl)-2-furyl]methylene]barbituric acid (delta mass: 135.9781 Da; putative annotation: N/A; putative formula: HN4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_507:scan:7927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340866 SCANS=19327 61.545101 15.0 67.048203 14.0 68.779099 16.0 84.9907 25.0 91.907997 42.0 112.985802 183.0 174.956894 61.0 199.093002 634.0 242.944397 89.0 280.77829 17.0 310.933289 23.0 311.040009 13.0 311.070587 999.0 335.702301 15.0 416.399811 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340867 PEPMASS=685.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 506.1633 Da; putative annotation: N/A; putative formula: C27H30N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340867 SCANS=19328 59.012299 542.0 68.449799 182.0 71.012199 264.0 81.5411 180.0 89.022797 999.0 113.023003 358.0 117.313904 240.0 119.0336 289.0 125.022499 468.0 128.266205 208.0 131.069901 466.0 140.808594 210.0 159.897507 205.0 164.637604 216.0 179.056305 524.0 243.172501 263.0 254.810501 230.0 460.620697 231.0 488.59671 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340868 PEPMASS=273.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-4-carbonitrile (delta mass: 131.9795 Da; putative annotation: N/A; putative formula: C4H5OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ58_neg_1:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340868 SCANS=19329 59.013 11.0 65.002296 39.0 66.010101 42.0 67.017799 29.0 81.0336 18.0 94.005203 38.0 109.028397 19.0 141.054901 999.0 151.003296 14.0 167.144608 12.0 185.045105 181.0 201.055801 15.0 225.180298 14.0 229.034607 30.0 229.052399 24.0 229.087097 16.0 229.123901 16.0 273.004791 10.0 273.041412 30.0 273.077393 13.0 273.109589 10.0 273.138885 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340869 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ64_neg_1:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340869 SCANS=19330 57.0336 185.0 59.012901 295.0 69.033798 137.0 71.012802 231.0 71.0494 184.0 72.992302 306.0 73.028603 386.0 80.964401 220.0 83.049202 127.0 85.028702 243.0 87.007797 254.0 87.044197 151.0 89.023598 97.0 96.959396 101.0 97.065102 123.0 99.007698 115.0 99.043999 196.0 101.023804 142.0 111.080704 142.0 113.023903 154.0 113.060097 208.0 115.039703 173.0 123.080704 124.0 125.059998 147.0 127.075302 163.0 129.054596 129.0 137.096695 214.0 139.039703 120.0 139.075195 166.0 139.112595 230.0 141.091797 106.0 143.034393 113.0 151.076096 96.0 153.054901 117.0 157.065598 200.0 165.092102 406.0 183.102097 676.0 209.081604 178.0 225.253204 118.0 225.273697 199.0 227.092499 818.0 237.807098 102.0 245.049606 121.0 245.081497 125.0 245.103302 107.0 245.128204 109.0 271.083405 999.0 289.040894 118.0 289.091705 916.0 289.128204 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340870 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 152.0109 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340870 SCANS=19331 50.487999 32.0 55.448502 39.0 56.855499 34.0 57.229599 34.0 58.597698 31.0 59.0117 37.0 59.012901 286.0 62.207298 40.0 67.157204 37.0 67.590797 35.0 71.0131 172.0 71.2659 37.0 71.616898 37.0 82.211403 41.0 83.460197 36.0 84.853699 38.0 89.023903 191.0 101.0242 119.0 104.179199 46.0 112.985802 59.0 113.024101 74.0 116.906097 42.0 123.008698 185.0 125.0243 157.0 142.113297 45.0 144.663101 44.0 147.347595 39.0 151.003494 456.0 164.832794 48.0 169.014099 999.0 170.017502 107.0 181.194504 40.0 193.910995 47.0 197.366302 44.0 211.025208 179.0 242.025604 43.0 266.380005 44.0 271.04541 239.0 272.048492 53.0 284.201385 44.0 331.066895 823.0 331.247101 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340871 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 84.0209 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340871 SCANS=19332 53.391399 84.0 54.244701 86.0 55.0182 85.0 57.033901 999.0 59.013199 625.0 71.013199 557.0 73.0289 196.0 76.7696 112.0 85.029198 266.0 87.008202 131.0 99.008598 112.0 99.044998 664.0 101.024399 501.0 113.024399 218.0 129.137802 104.0 161.045807 171.0 192.942398 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340872 PEPMASS=202.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine90_Top10_NEG:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340872 SCANS=19333 57.033901 199.0 59.012901 203.0 59.013401 224.0 71.012604 258.0 71.0131 433.0 71.013702 540.0 71.014297 398.0 71.014801 218.0 72.991699 173.0 72.992302 311.0 72.992897 429.0 72.9935 353.0 72.994102 204.0 75.008301 208.0 75.008904 196.0 79.956802 231.0 79.957497 248.0 85.028702 245.0 85.029404 335.0 85.030197 268.0 87.007896 172.0 87.008698 237.0 87.009399 194.0 113.024399 238.0 113.025597 202.0 116.070503 170.0 116.071701 251.0 116.072899 222.0 122.058601 180.0 122.059898 332.0 122.061203 468.0 122.0625 400.0 122.063698 238.0 123.0429 174.0 123.044197 306.0 123.045502 397.0 123.046799 303.0 130.086807 218.0 130.088303 206.0 158.117203 242.0 158.119003 249.0 193.034805 225.0 193.037399 201.0 202.100403 259.0 202.103104 584.0 202.105804 925.0 202.108597 999.0 202.111298 730.0 202.113998 443.0 202.116699 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340873 PEPMASS=293.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2C:scan:2622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340873 SCANS=19334 50.481602 180.0 51.5443 167.0 55.603199 180.0 69.169098 159.0 72.992699 249.0 85.028801 345.0 85.278503 170.0 85.890503 195.0 88.232903 181.0 92.908096 198.0 101.023598 200.0 103.003197 243.0 108.342796 177.0 113.023697 524.0 123.088898 214.0 131.034698 354.0 151.503204 197.0 151.671097 203.0 153.314301 197.0 173.457397 545.0 193.035507 999.0 195.494095 203.0 276.898407 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340874 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:3572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340874 SCANS=19335 51.122601 35.0 52.842098 29.0 56.037201 38.0 56.8214 34.0 65.794601 35.0 67.176598 37.0 70.108002 38.0 71.013 110.0 72.902199 41.0 75.008301 173.0 85.0289 477.0 87.008003 116.0 89.023499 52.0 93.077202 36.0 95.013199 305.0 99.008003 211.0 101.026901 35.0 103.0028 106.0 113.023697 999.0 115.0028 52.0 117.0186 104.0 121.028503 85.0 126.040703 34.0 127.000397 91.0 129.018402 105.0 137.023499 50.0 150.031296 848.0 150.615601 37.0 163.964493 39.0 164.066101 33.0 165.054703 539.0 173.473801 72.0 175.023499 143.0 175.602905 38.0 177.038895 49.0 195.050095 969.0 198.632202 35.0 259.008789 36.0 314.322601 37.0 343.587402 48.0 359.095398 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340875 PEPMASS=555.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 376.0527 Da; putative annotation: N/A; putative formula: C21H16N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SIR12b:scan:8304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340875 SCANS=19336 51.676601 28.0 59.0121 33.0 61.6805 41.0 61.699799 35.0 71.012199 69.0 72.641197 25.0 80.963501 221.0 85.028198 38.0 87.007004 26.0 94.979202 62.0 99.007103 25.0 101.022697 63.0 113.022797 43.0 115.002098 37.0 125.023201 23.0 134.974106 30.0 135.043793 27.0 148.989899 34.0 152.984894 40.0 164.985001 61.0 165.017807 27.0 167.370895 23.0 167.820297 30.0 175.0233 84.0 179.033798 212.0 183.064697 70.0 193.048996 30.0 206.994904 24.0 207.065903 28.0 213.013504 62.0 221.045303 128.0 225.007095 156.0 245.385696 25.0 251.055603 630.0 255.233398 41.0 263.055206 37.0 281.003998 124.0 298.271515 26.0 306.460388 27.0 393.057098 329.0 405.055786 241.0 435.068787 171.0 443.088715 31.0 465.077606 827.0 477.080109 152.0 495.087799 184.0 527.931213 26.0 537.096985 65.0 555.109375 999.0 555.283997 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340876 PEPMASS=323.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 154.0649 Da; putative annotation: N/A; putative formula: C9H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340876 SCANS=19337 78.958504 759.0 96.969803 648.0 111.019798 182.0 138.979202 233.0 150.981293 320.0 162.977005 11.0 164.027298 43.0 182.049393 34.0 192.989304 106.0 211.003403 129.0 280.020813 149.0 280.034912 28.0 323.030212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340877 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 290.1006 Da; putative annotation: N/A; putative formula: C15H19N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340877 SCANS=19338 55.017899 199.0 59.012798 706.0 60.1119 135.0 71.012901 999.0 72.992104 319.0 73.028297 205.0 75.007698 474.0 83.012901 300.0 85.028603 876.0 87.007698 728.0 89.023399 352.0 96.959099 983.0 97.028297 304.0 99.007698 328.0 99.044197 188.0 101.023499 402.0 107.849602 155.0 109.028801 187.0 111.007797 253.0 113.0233 910.0 115.039001 302.0 117.0186 206.0 125.023003 177.0 127.039703 359.0 129.018204 276.0 131.033997 201.0 163.060699 300.0 221.830307 714.0 252.655106 152.0 321.331085 161.0 340.131287 167.0 471.134613 794.0 471.167603 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340878 PEPMASS=467.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 314.1574 Da; putative annotation: N/A; putative formula: C17H22N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340878 SCANS=19339 56.722698 96.0 57.4039 110.0 59.0126 157.0 69.788101 363.0 71.012398 271.0 89.022697 118.0 91.497704 85.0 96.779602 227.0 98.316101 96.0 107.012199 415.0 108.020699 460.0 108.027298 93.0 109.028 914.0 118.542999 91.0 123.007004 564.0 124.014999 159.0 125.022797 891.0 138.030807 213.0 140.009796 116.0 151.002396 122.0 152.009903 403.0 153.017807 407.0 169.013107 544.0 197.225098 114.0 211.023697 199.0 271.045105 317.0 277.227203 93.0 313.055206 266.0 315.071899 706.0 371.133301 306.0 423.090302 247.0 460.356598 104.0 467.079803 999.0 467.123993 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340879 PEPMASS=290.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 53.0268 Da; putative annotation: N/A; putative formula: C3H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:3429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340879 SCANS=19340 58.029099 222.0 58.029301 351.0 58.029499 370.0 58.029701 243.0 58.0299 119.0 59.013401 159.0 59.013599 136.0 69.034302 138.0 70.028999 155.0 70.029297 276.0 70.029602 379.0 70.0298 316.0 70.030098 188.0 71.013 170.0 71.013298 331.0 71.013496 495.0 71.013802 465.0 71.014099 289.0 71.014397 127.0 79.957001 136.0 79.957397 147.0 83.013603 119.0 83.014 135.0 84.044502 121.0 84.044899 272.0 84.045303 438.0 84.045601 478.0 84.045998 323.0 84.046402 167.0 87.007599 138.0 87.008003 414.0 87.0084 719.0 87.008797 951.0 87.009102 757.0 87.009499 446.0 87.009903 153.0 96.045197 119.0 96.045601 126.0 126.055099 127.0 126.055801 191.0 126.056503 175.0 128.033798 369.0 128.0345 693.0 128.035095 999.0 128.035797 889.0 128.036499 545.0 128.037201 229.0 170.044495 131.0 170.045593 198.0 170.0466 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340880 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 330.1465 Da; putative annotation: N/A; putative formula: C19H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340880 SCANS=19341 57.0336 376.0 59.012699 833.0 71.012703 535.0 72.992104 520.0 73.028503 999.0 75.007797 348.0 81.033203 211.0 83.012802 270.0 85.028603 513.0 87.007797 519.0 97.028297 526.0 97.999901 194.0 99.007698 430.0 99.0439 299.0 101.023598 409.0 108.043999 215.0 109.028702 284.0 109.064796 309.0 111.044502 284.0 112.984497 404.0 113.023399 240.0 115.0392 193.0 115.919899 195.0 116.927399 296.0 121.064796 220.0 123.044197 433.0 125.023102 430.0 125.060402 331.0 127.039001 243.0 137.060196 354.0 147.080399 252.0 151.039001 206.0 151.074799 287.0 163.075104 226.0 165.055099 285.0 165.090897 202.0 179.070602 363.0 187.075302 209.0 195.063904 247.0 199.076294 202.0 205.087799 241.0 225.949493 421.0 243.102707 220.0 255.104294 220.0 299.164612 198.0 311.128296 202.0 329.140015 207.0 431.177612 195.0 463.165192 237.0 463.201385 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340881 PEPMASS=275.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340881 SCANS=19342 59.012501 216.0 72.007698 350.0 73.028099 66.0 82.028603 14.0 86.0233 68.0 91.799797 21.0 92.049202 999.0 112.002403 14.0 114.018402 85.0 116.049202 761.0 130.065094 20.0 136.0392 42.0 142.065002 110.0 144.080704 33.0 156.068298 134.0 156.080704 12.0 169.076096 311.0 170.060196 18.0 171.091705 211.0 171.105499 11.0 181.076508 23.0 188.070694 140.0 199.086899 47.0 215.081894 99.0 275.104309 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340882 PEPMASS=197.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 44.0625 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020211_04:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340882 SCANS=19343 97.043602 225.0 109.040298 41.0 122.9916 999.0 129.070999 11.0 132.998795 57.0 135.010101 348.0 151.017899 24.0 151.924606 24.0 153.005295 775.0 169.072601 16.0 197.043396 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340883 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 111.0055 Da; putative annotation: N/A; putative formula: C3HN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run525:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340883 SCANS=19344 59.013699 67.0 71.013702 19.0 85.029297 19.0 95.013802 21.0 101.024399 19.0 108.021599 393.0 109.029503 999.0 109.033699 11.0 123.008797 18.0 147.8983 13.0 147.906204 23.0 147.914001 31.0 147.922699 30.0 147.931107 22.0 147.938995 13.0 147.946198 11.0 151.0401 80.0 153.018997 19.0 161.045593 17.0 163.039398 11.0 173.4991 16.0 193.050797 11.0 202.078796 296.0 202.096497 22.0 202.101105 26.0 203.056198 58.0 253.072205 14.0 271.082886 10.0 313.056885 19.0 313.091187 35.0 313.106506 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340884 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 268.0372 Da; putative annotation: N/A; putative formula: C15H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340884 SCANS=19345 71.012604 952.0 72.991798 130.0 73.028297 244.0 83.012497 110.0 85.028297 372.0 87.007599 119.0 89.023201 804.0 92.927696 46.0 99.9245 164.0 101.0233 999.0 103.039001 51.0 113.0233 640.0 115.919701 186.0 116.926903 130.0 119.033897 314.0 125.0233 152.0 128.033997 104.0 131.033707 147.0 143.033707 133.0 149.096207 304.0 152.010696 214.0 153.018005 109.0 153.090805 298.0 161.044601 340.0 163.111801 111.0 165.021698 391.0 167.106903 810.0 168.110397 96.0 178.998306 121.0 193.013702 47.0 199.849899 85.0 207.102005 324.0 209.117599 124.0 229.084 52.0 241.050003 92.0 243.160706 97.0 247.096603 195.0 259.06131 672.0 269.103394 339.0 283.059509 112.0 287.033997 147.0 287.057312 131.0 289.104614 82.0 301.072113 53.0 387.166595 779.0 388.170288 344.0 389.172607 49.0 409.147095 77.0 430.091797 48.0 431.134399 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340885 PEPMASS=417.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 239.0825 Da; putative annotation: N/A; putative formula: C10H14N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_G:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340885 SCANS=19346 59.012299 11.0 116.927101 17.0 119.015602 120.0 134.059906 249.0 178.050095 999.0 179.054001 22.0 274.279785 10.0 313.434204 10.0 316.965698 11.0 398.259308 13.0 416.272888 36.0 417.269714 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340886 PEPMASS=715.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 372.0831 Da; putative annotation: N/A; putative formula: C16H8N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample4_1332_SN_125MLNEG:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340886 SCANS=19347 55.590599 245.0 59.012901 392.0 63.474098 235.0 71.012802 474.0 89.0233 475.0 91.502403 288.0 101.023697 447.0 113.023598 999.0 113.127602 255.0 163.272202 261.0 178.6866 256.0 193.071396 356.0 224.874893 541.0 355.124786 857.0 371.076385 298.0 386.566711 265.0 674.335022 333.0 679.230286 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340887 PEPMASS=467.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 35.9716 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_BA4_01_3246:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340887 SCANS=19348 230.779297 21.0 311.133209 125.0 313.774994 42.0 371.139587 78.0 431.1698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340888 PEPMASS=424.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 222.0923 Da; putative annotation: N/A; putative formula: C11H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:21_Schmitt_Kopplin_A15M_Neg_MS2_3_28_07_2021:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340888 SCANS=19349 57.034599 500.0 139.040298 500.0 215.140594 250.0 216.085999 250.0 217.161407 250.0 218.114304 250.0 218.117294 250.0 221.085602 250.0 221.096207 250.0 224.124405 250.0 225.095505 250.0 226.094803 250.0 226.130096 250.0 228.112305 250.0 229.087402 250.0 230.089294 250.0 230.097 250.0 230.163605 250.0 235.092499 250.0 238.112396 250.0 239.106903 250.0 240.260193 250.0 241.119797 250.0 241.126099 250.0 241.130905 250.0 242.125397 250.0 242.128601 250.0 242.152405 250.0 243.104507 250.0 256.178802 250.0 274.15509 500.0 378.161194 749.0 380.148193 749.0 380.186005 749.0 424.088715 500.0 424.122314 500.0 424.126587 500.0 424.130707 500.0 424.134888 999.0 424.139191 749.0 424.143311 500.0 424.162292 999.0 424.166504 999.0 424.170685 749.0 424.172791 749.0 424.185394 500.0 424.193787 500.0 424.200104 500.0 424.20639 500.0 424.210602 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340889 PEPMASS=312.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340889 SCANS=19350 89.168503 12.0 121.840103 12.0 134.030106 21.0 134.035797 42.0 134.048203 999.0 135.051193 17.0 148.746902 20.0 173.546402 86.0 177.033905 10.0 200.966095 13.0 266.05899 22.0 266.09201 792.0 267.094513 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340890 PEPMASS=327.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 117.0473 Da; putative annotation: N/A; putative formula: C2H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340890 SCANS=19351 59.014999 44.0 107.0373 16.0 108.040398 11.0 134.046906 999.0 135.049194 960.0 185.010895 32.0 241.213898 28.0 244.992096 16.0 266.090698 25.0 267.09259 76.0 327.19519 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340891 PEPMASS=375.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340891 SCANS=19352 57.033699 227.0 59.012798 644.0 69.033798 128.0 71.012802 349.0 72.992203 518.0 73.028603 469.0 75.007797 737.0 83.049301 176.0 85.028503 417.0 87.007698 420.0 87.043999 185.0 89.023102 149.0 95.0495 157.0 97.028702 296.0 99.043999 334.0 101.0233 322.0 101.059799 136.0 109.028702 211.0 109.064796 255.0 111.044296 340.0 113.0233 268.0 113.060097 182.0 115.039299 235.0 121.064796 131.0 123.044098 259.0 123.080902 140.0 125.023399 145.0 125.059998 309.0 127.039299 203.0 135.044006 189.0 135.080795 152.0 137.060104 314.0 139.075394 165.0 149.060303 182.0 151.0755 176.0 153.055099 175.0 157.049698 157.0 162.054993 126.0 167.071701 127.0 179.071793 131.0 181.085999 164.0 193.084793 157.0 221.722 388.0 299.10611 290.0 331.127991 262.0 339.105804 172.0 339.146912 262.0 357.156494 144.0 375.114807 960.0 375.173187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340892 PEPMASS=235.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 52.9621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P43:scan:12688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340892 SCANS=19353 123.053802 127.0 164.074799 948.0 167.144104 127.0 174.987106 999.0 211.753601 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340893 PEPMASS=319.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 124.0526 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340893 SCANS=19354 51.266701 106.0 53.125801 117.0 57.033199 197.0 59.012501 879.0 64.188599 106.0 71.012497 739.0 72.747498 107.0 72.991699 851.0 75.007301 709.0 79.955704 160.0 80.321297 111.0 85.028099 986.0 86.302101 124.0 87.007301 428.0 89.023102 346.0 95.012497 169.0 101.0233 345.0 103.002502 307.0 105.5578 110.0 112.677696 114.0 113.023102 999.0 123.043701 280.0 131.033401 146.0 139.154495 130.0 193.0336 163.0 204.698395 130.0 224.068497 230.0 235.552399 137.0 239.055801 211.0 239.091995 930.0 257.204315 134.0 292.12561 129.0 319.048706 255.0 319.102997 554.0 319.137604 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340894 PEPMASS=661.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 482.1289 Da; putative annotation: N/A; putative formula: C20H34O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:12086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340894 SCANS=19355 51.5611 114.0 52.5177 125.0 53.723499 129.0 56.701099 134.0 57.853901 153.0 59.0131 434.0 61.9086 143.0 65.605499 138.0 67.927696 136.0 70.627602 135.0 71.013199 526.0 73.3573 153.0 82.212997 139.0 82.593697 154.0 85.752701 147.0 86.503098 128.0 89.024002 813.0 91.286598 156.0 91.913597 343.0 98.802002 171.0 101.0242 541.0 112.985603 437.0 119.034698 248.0 141.172607 194.0 168.848206 157.0 173.698593 163.0 179.056305 219.0 208.278793 177.0 211.133408 191.0 213.467407 193.0 264.1698 165.0 284.677399 173.0 285.064301 190.0 291.195709 999.0 321.183411 172.0 329.234711 228.0 339.948608 185.0 341.109192 198.0 363.049194 184.0 367.282288 179.0 421.985992 178.0 441.726105 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340895 PEPMASS=619.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 278.2238 Da; putative annotation: N/A; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:12662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340895 SCANS=19356 50.320801 154.0 54.879002 175.0 55.9436 159.0 59.0131 410.0 65.687202 200.0 66.824699 171.0 68.870201 166.0 69.9664 206.0 70.891098 172.0 71.0131 378.0 89.023903 785.0 89.340698 174.0 89.910896 193.0 91.690598 200.0 99.008301 313.0 101.024002 366.0 104.012199 218.0 109.808403 192.0 112.985298 335.0 113.024597 434.0 125.0242 213.0 158.048401 212.0 169.014008 289.0 246.282394 210.0 255.241302 219.0 260.265594 211.0 262.580505 230.0 269.792114 242.0 275.883789 211.0 295.2276 999.0 297.245697 216.0 337.23941 277.0 367.763306 214.0 466.771515 242.0 473.467804 229.0 488.878296 249.0 602.506714 218.0 610.333923 227.0 611.530212 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340896 PEPMASS=209.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340896 SCANS=19357 50.084 264.0 59.013901 996.0 64.044403 323.0 71.013802 493.0 74.990997 883.0 78.9589 999.0 85.029602 635.0 89.0242 396.0 96.969803 862.0 99.462799 326.0 104.0177 366.0 117.070702 379.0 118.1605 400.0 129.516602 418.0 163.060699 930.0 181.579803 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340897 PEPMASS=471.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 322.2503 Da; putative annotation: N/A; putative formula: C20H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340897 SCANS=19358 51.516201 66.0 58.005299 81.0 58.141602 60.0 59.0131 450.0 61.543999 62.0 63.665199 58.0 69.343597 59.0 69.555801 62.0 69.971497 72.0 71.013199 213.0 73.0289 340.0 75.008202 75.0 79.299896 61.0 79.631599 65.0 80.787903 61.0 81.085602 65.0 83.013298 66.0 89.023903 304.0 89.3964 73.0 101.0242 442.0 102.004997 77.0 112.287598 73.0 113.024399 138.0 118.258499 64.0 118.379898 66.0 119.035103 89.0 130.944504 70.0 142.138596 67.0 148.917206 77.0 163.392197 70.0 186.2397 79.0 191.127594 69.0 199.930298 69.0 223.083893 66.0 235.830399 80.0 238.444 71.0 263.237488 101.0 275.237488 205.0 279.232391 999.0 280.235687 228.0 293.248505 899.0 294.252014 250.0 312.31189 71.0 315.277893 96.0 321.243591 249.0 351.254211 90.0 392.575012 75.0 471.346802 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340898 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 198.0743 Da; putative annotation: N/A; putative formula: C9H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:9860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340898 SCANS=19359 52.8307 17.0 55.726398 15.0 59.013199 298.0 62.385899 14.0 66.184799 15.0 71.013199 172.0 78.297302 17.0 83.049797 385.0 84.053101 115.0 85.029099 43.0 86.848503 17.0 89.024002 281.0 90.027397 27.0 93.034203 45.0 109.029503 27.0 112.370598 18.0 113.0243 37.0 115.920303 23.0 116.920799 23.0 121.029297 40.0 121.065598 35.0 125.024101 36.0 127.674004 18.0 130.943802 21.0 147.081802 38.0 149.0457 23.0 149.060593 83.0 169.014099 81.0 182.678894 16.0 189.091995 658.0 190.095306 649.0 191.098206 73.0 193.843704 23.0 205.087601 25.0 207.093796 18.0 209.628296 16.0 237.113098 21.0 259.094788 20.0 295.133789 251.0 296.137207 509.0 297.137695 146.0 300.998413 29.0 315.160187 999.0 316.163513 249.0 359.149414 104.0 381.131897 27.0 447.202209 495.0 448.204803 171.0 452.102386 22.0 470.084991 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340899 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 218.049 Da; putative annotation: N/A; putative formula: C7H6N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:3753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340899 SCANS=19360 59.009701 749.0 61.981602 250.0 71.012802 500.0 83.0149 500.0 85.0271 500.0 87.008202 999.0 88.003403 214.0 88.753899 214.0 89.022797 999.0 89.752296 214.0 95.019897 214.0 97.023598 214.0 99.010498 214.0 101.023102 250.0 113.020103 999.0 117.017097 214.0 119.029404 999.0 125.0261 214.0 127.005997 214.0 128.007294 214.0 129.017395 500.0 130.993195 250.0 141.015305 214.0 143.031799 214.0 144.025208 214.0 144.9814 214.0 153.0159 214.0 156.530106 214.0 157.008698 250.0 159.026199 214.0 161.044098 250.0 165.029495 214.0 168.924805 214.0 169.0289 214.0 173.013306 250.0 177.038605 250.0 179.050705 214.0 187.035995 214.0 203.058304 214.0 204.969299 214.0 216.3358 214.0 217.005997 749.0 221.078506 214.0 247.045898 214.0 249.055695 214.0 258.964294 214.0 307.086304 214.0 309.029999 214.0 322.065796 214.0 397.146698 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340900 PEPMASS=353.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 87.9832 Da; putative annotation: N/A; putative formula: CHN2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340900 SCANS=19361 82.952499 29.0 83.0485 17.0 84.949402 14.0 116.016098 35.0 130.0858 88.0 138.054596 29.0 152.070602 13.0 153.000198 31.0 159.044098 25.0 161.059601 17.0 167.016296 15.0 168.024002 22.0 175.075104 27.0 177.0215 17.0 178.007904 12.0 180.024002 31.0 181.032104 13.0 189.037399 17.0 190.034302 28.0 191.0159 12.0 192.0242 101.0 193.031906 439.0 195.047897 11.0 197.117996 13.0 201.054703 41.0 202.062698 21.0 207.047806 326.0 208.055695 97.0 217.086304 57.0 218.094299 40.0 223.079193 26.0 224.023697 29.0 232.055801 15.0 233.063004 15.0 235.043106 187.0 249.057693 15.0 250.066803 697.0 265.090393 999.0 309.084503 14.0 309.144409 65.0 353.071808 27.0 353.199005 15.0 353.234009 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340901 PEPMASS=367.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 218.0598 Da; putative annotation: N/A; putative formula: C13H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340901 SCANS=19362 56.7841 35.0 56.786701 37.0 66.044601 37.0 71.014 145.0 85.0103 128.0 85.029602 51.0 95.013802 36.0 101.024498 45.0 108.002296 33.0 113.024399 664.0 114.517303 33.0 115.020699 74.0 125.024696 63.0 127.020897 39.0 130.093994 35.0 130.550705 33.0 133.611404 36.0 133.6194 35.0 145.031204 572.0 145.098404 35.0 157.031296 239.0 161.126404 41.0 169.031204 73.0 180.791 35.0 187.041794 527.0 187.1091 122.0 194.135101 39.0 197.617996 43.0 205.052597 219.0 213.363693 42.0 213.374207 107.0 217.0522 271.0 232.974899 45.0 232.987396 46.0 247.063095 462.0 277.073395 283.0 303.52771 39.0 307.084106 874.0 367.105408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340902 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3`-Biphenol (delta mass: 6.4392 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S062:scan:17064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340902 SCANS=19363 183.041595 181.0 184.050293 181.0 185.064194 999.0 185.120697 135.0 191.107697 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340903 PEPMASS=457.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309375 Caffeic acid hexoside (delta mass: 116.0104 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340903 SCANS=19364 112.987099 39.0 115.004303 74.0 115.018501 47.0 117.316399 18.0 133.014206 182.0 133.030197 46.0 134.019897 28.0 134.972794 21.0 135.045593 836.0 135.121796 21.0 135.134903 41.0 135.285599 50.0 135.350494 41.0 135.494995 48.0 135.547699 32.0 136.002396 30.0 136.0495 90.0 136.689102 31.0 137.271698 28.0 178.939606 20.0 179.0354 999.0 179.101501 52.0 179.191696 25.0 179.424606 34.0 179.446594 27.0 179.510605 24.0 179.6866 41.0 179.722397 25.0 179.747604 38.0 180.037094 60.0 180.9095 54.0 185.691193 21.0 245.083405 54.0 336.208405 51.0 340.933685 68.0 341.057587 31.0 341.089111 885.0 341.119904 26.0 341.33609 24.0 341.399811 24.0 341.487305 52.0 341.626007 34.0 342.0914 92.0 342.634888 26.0 343.097198 34.0 343.53241 21.0 346.574707 18.0 347.973694 35.0 411.189392 34.0 440.354706 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340904 PEPMASS=659.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 334.1502 Da; putative annotation: N/A; putative formula: C13H18N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:BLANK-_1:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340904 SCANS=19365 79.957603 13.0 119.051003 32.0 155.988693 10.0 170.005096 28.0 183.012299 999.0 184.018097 40.0 197.028595 64.0 225.060806 14.0 239.075699 13.0 297.154205 57.0 311.166687 539.0 311.205811 13.0 312.170502 31.0 325.184692 576.0 326.185089 35.0 339.202515 64.0 659.334595 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340905 PEPMASS=1107.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 946.4782 Da; putative annotation: N/A; putative formula: C60H62N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340905 SCANS=19366 83.012703 55.0 84.614502 40.0 85.028397 218.0 89.023499 540.0 89.635696 42.0 95.012604 90.0 97.028198 47.0 101.023399 455.0 113.023399 826.0 119.034302 70.0 124.015602 85.0 125.0233 75.0 126.903999 221.0 131.0336 107.0 134.537201 42.0 143.034103 182.0 145.454697 42.0 149.044998 72.0 161.044907 999.0 179.055298 122.0 225.170395 89.0 247.165298 47.0 266.033295 55.0 288.410889 45.0 323.098907 55.0 480.734589 54.0 857.455688 245.0 899.492676 334.0 1019.499207 71.0 1061.560547 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340906 PEPMASS=655.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 458.1942 Da; putative annotation: N/A; putative formula: C25H30O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G2:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340906 SCANS=19367 53.2901 16.0 59.013199 28.0 60.967098 13.0 68.331902 18.0 71.013496 70.0 71.049599 43.0 83.013802 22.0 99.008698 19.0 101.0243 43.0 101.060799 261.0 110.628502 15.0 113.024399 45.0 121.029701 38.0 122.041801 16.0 136.988907 20.0 137.024307 81.0 138.032501 68.0 143.430298 17.0 153.055603 161.0 153.512894 17.0 166.998703 17.0 181.014297 100.0 182.022202 216.0 183.030502 79.0 192.042801 21.0 196.037994 42.0 197.0457 984.0 199.076599 36.0 211.061707 16.0 222.089905 26.0 225.041901 25.0 237.042496 24.0 255.103104 27.0 286.690796 21.0 313.144806 999.0 326.064209 155.0 341.087799 671.0 341.128113 34.0 655.238708 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340907 PEPMASS=194.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 17.8647 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_18:scan:6384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340907 SCANS=19368 57.033401 22.0 59.012699 60.0 71.012703 33.0 75.007599 329.0 85.028397 18.0 87.007698 43.0 89.0233 62.0 99.007698 48.0 101.023399 11.0 111.007698 14.0 129.018295 116.0 141.018295 21.0 159.0289 28.0 176.894501 42.0 177.039597 244.0 194.905197 79.0 195.050293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340908 PEPMASS=208.902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 8.9444 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ73:scan:19955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340908 SCANS=19369 52.7948 277.0 52.7953 411.0 52.795799 428.0 52.7962 312.0 56.285599 196.0 56.286098 339.0 56.286598 398.0 56.287102 324.0 60.572399 243.0 60.573002 352.0 60.573502 391.0 60.5741 336.0 60.574699 215.0 61.142399 230.0 61.143002 363.0 61.1436 412.0 61.1441 335.0 61.144699 179.0 75.375603 310.0 75.376404 380.0 75.377197 311.0 101.946503 317.0 101.947701 386.0 101.948898 326.0 101.950203 189.0 164.891495 399.0 164.894104 817.0 164.896606 999.0 164.8992 695.0 164.901703 320.0 176.853699 286.0 176.856506 514.0 176.859299 632.0 176.862198 563.0 176.865005 360.0 182.293198 198.0 182.296097 331.0 182.299103 397.0 182.302002 360.0 182.304993 245.0 199.9487 198.0 199.952103 337.0 199.955505 384.0 199.958893 317.0 199.962296 193.0 209.1483 267.0 209.151901 416.0 209.155502 461.0 209.159195 379.0 209.162796 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340909 PEPMASS=473.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 164.0458 Da; putative annotation: N/A; putative formula: C3H9N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340909 SCANS=19370 109.041901 52.0 119.050102 27.0 127.050903 181.0 130.089798 14.0 163.044098 11.0 180.062103 18.0 181.053497 32.0 185.058304 36.0 227.103607 22.0 227.112503 14.0 245.1185 17.0 247.109497 135.0 290.171997 20.0 291.097687 999.0 325.132812 11.0 429.202301 19.0 473.125305 47.0 473.217499 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340910 PEPMASS=888.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 547.5306 Da; putative annotation: N/A; putative formula: C32H65N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SPC-WM_n:scan:4880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340910 SCANS=19371 78.763802 115.0 85.028198 109.0 87.008003 139.0 89.023697 999.0 95.013 122.0 96.014297 102.0 96.817398 119.0 101.023598 863.0 110.209503 130.0 113.023697 670.0 119.034203 354.0 131.033493 175.0 143.0336 160.0 161.044693 107.0 178.883896 118.0 179.054306 176.0 196.894302 233.0 208.5336 105.0 208.556396 100.0 247.724503 104.0 281.248199 317.0 283.264313 296.0 305.039886 381.0 308.296387 172.0 382.85791 119.0 564.526672 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340911 PEPMASS=972.736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 631.627 Da; putative annotation: N/A; putative formula: C42H81NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:8054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340911 SCANS=19372 85.028099 140.0 89.023697 929.0 97.510902 127.0 101.023499 999.0 113.023697 801.0 119.033997 404.0 143.033096 218.0 161.0457 167.0 162.666306 116.0 162.973999 124.0 166.999298 123.0 173.999695 118.0 179.054901 228.0 221.066299 134.0 305.058899 276.0 348.624115 141.0 392.390411 164.0 519.010925 167.0 591.261902 165.0 648.626587 241.0 966.043274 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340912 PEPMASS=663.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 488.3146 Da; putative annotation: N/A; putative formula: C30H48OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340912 SCANS=19373 57.0336 202.0 59.012798 352.0 68.994598 70.0 69.033699 149.0 71.012703 356.0 72.991997 309.0 73.028503 309.0 75.007797 118.0 83.049202 143.0 85.028503 710.0 87.007698 244.0 87.044296 219.0 89.023499 92.0 95.012901 187.0 95.049698 67.0 97.028503 270.0 97.064499 72.0 99.007797 963.0 99.044197 269.0 101.023399 182.0 109.0653 67.0 111.007698 106.0 112.984596 321.0 113.0233 529.0 115.0392 68.0 117.0186 90.0 121.065102 70.0 123.0084 97.0 123.044701 61.0 123.080704 59.0 125.0597 70.0 125.096497 59.0 127.039001 73.0 131.033905 88.0 135.043701 59.0 135.081299 59.0 137.059692 93.0 139.075806 83.0 141.018402 999.0 153.091293 65.0 159.0289 180.0 177.127197 66.0 179.108002 61.0 193.123199 71.0 220.271896 207.0 291.159912 76.0 351.2164 61.0 503.303406 388.0 504.30661 118.0 505.315704 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340913 PEPMASS=994.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 454.1719 Da; putative annotation: N/A; putative formula: C17H31N2O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtM343L-10132018-3:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340913 SCANS=19374 134.052505 16.0 158.924393 50.0 272.962006 50.0 328.051208 67.0 329.062012 16.0 346.062195 33.0 387.205505 16.0 408.017395 41.0 408.998901 16.0 426.019501 25.0 540.05542 999.0 541.04657 143.0 662.084778 25.0 663.11322 16.0 933.157471 16.0 994.142273 59.0 994.68103 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340914 PEPMASS=372.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 179.0663 Da; putative annotation: N/A; putative formula: C4H5N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340914 SCANS=19375 51.8671 172.0 59.012402 842.0 71.012299 343.0 72.991402 402.0 75.007401 350.0 75.067596 189.0 85.028 975.0 86.031502 228.0 89.022797 250.0 95.0121 320.0 112.887199 204.0 113.023102 609.0 114.026703 256.0 136.050705 256.0 153.182999 201.0 155.884399 232.0 160.847794 236.0 195.065308 689.0 196.068695 999.0 211.586899 249.0 230.592499 232.0 340.693207 234.0 353.748596 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340915 PEPMASS=387.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 177.958 Da; putative annotation: N/A; putative formula: C5H6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:4091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340915 SCANS=19376 57.0331 243.0 59.012501 723.0 64.191803 177.0 71.012398 678.0 71.322998 220.0 71.672096 235.0 71.675598 345.0 72.991898 210.0 73.028397 222.0 83.012299 212.0 89.022697 245.0 97.0644 251.0 105.637199 235.0 151.040604 210.0 176.621902 189.0 209.070007 254.0 217.008499 603.0 341.109589 714.0 387.203186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340916 PEPMASS=225.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 136.8725 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340916 SCANS=19377 59.013599 473.0 68.995796 40.0 71.013802 354.0 72.993103 26.0 85.029503 37.0 87.008698 32.0 87.925201 76.0 88.9879 40.0 89.024399 999.0 90.027702 39.0 92.919998 29.0 92.928001 85.0 96.922096 33.0 96.959999 290.0 98.956001 64.0 101.024498 207.0 103.920197 27.0 112.985497 136.0 113.024399 131.0 115.040001 100.0 119.034897 123.0 122.894203 185.0 123.902 207.0 123.946899 27.0 124.891296 27.0 125.899399 27.0 128.900696 56.0 131.012604 90.0 136.909897 80.0 141.912598 421.0 143.035507 24.0 143.909393 51.0 152.917496 108.0 156.895493 229.0 156.915207 202.0 157.011795 187.0 158.892197 52.0 158.934998 27.0 167.034897 23.0 168.028107 44.0 178.897507 95.0 179.056305 49.0 180.912598 541.0 183.114594 35.0 187.873001 59.0 188.854095 53.0 189.869293 35.0 190.852707 27.0 194.933594 23.0 225.819595 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340917 PEPMASS=243.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ozagrel (delta mass: 16.0214 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340917 SCANS=19378 142.071701 23.0 155.088196 96.0 182.0672 98.0 183.081497 999.0 184.0849 98.0 199.112793 34.0 227.072998 591.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340918 PEPMASS=641.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 180.0412 Da; putative annotation: N/A; putative formula: C3H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096983_n:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340918 SCANS=19379 51.840801 71.0 51.899101 68.0 55.986099 69.0 59.012299 375.0 62.874802 64.0 67.670601 67.0 71.0121 80.0 77.599899 72.0 79.501099 87.0 84.007797 90.0 99.043602 81.0 100.891998 71.0 101.015999 80.0 101.022301 119.0 116.975601 72.0 121.028 83.0 125.0951 188.0 125.721001 71.0 127.049301 103.0 145.086105 201.0 153.054794 222.0 169.085693 275.0 185.056396 87.0 187.096802 103.0 189.138901 87.0 197.0448 999.0 209.079803 93.0 222.124405 84.0 299.165894 863.0 341.088593 411.0 425.259888 151.0 591.928589 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340919 PEPMASS=543.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 350.1 Da; putative annotation: 5-O-Feruloylquinic acid; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340919 SCANS=19380 59.013599 28.0 60.3507 12.0 71.013603 20.0 75.0084 18.0 85.029404 54.0 87.008301 14.0 95.013603 21.0 99.008698 26.0 103.003601 20.0 113.024399 276.0 117.019203 16.0 129.019104 16.0 134.037003 22.0 149.061203 14.0 155.034698 23.0 157.014694 13.0 173.045303 74.0 175.024902 71.0 178.026993 23.0 193.050507 999.0 367.103394 319.0 369.082214 151.0 543.13562 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340920 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340920 SCANS=19381 51.930698 22.0 59.013401 39.0 60.7784 23.0 71.013603 93.0 73.029404 50.0 75.008598 999.0 75.013 44.0 79.957001 24.0 89.024002 64.0 93.357002 27.0 101.0243 245.0 101.252403 25.0 113.024002 138.0 117.019302 351.0 152.987198 32.0 161.045502 115.0 187.406296 29.0 208.010193 28.0 219.051193 229.0 226.866898 27.0 237.061493 167.0 252.522202 27.0 267.107391 39.0 279.071899 411.0 321.082214 149.0 339.092896 254.0 364.486389 39.0 399.110413 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340921 PEPMASS=747.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 568.2319 Da; putative annotation: N/A; putative formula: C42H33P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340921 SCANS=19382 59.012402 175.0 71.012398 251.0 72.991898 28.0 73.028397 38.0 85.028 48.0 89.022797 362.0 101.023102 250.0 104.658897 21.0 113.023102 180.0 119.0336 151.0 131.0336 33.0 143.033997 77.0 149.022995 51.0 149.059799 33.0 150.031403 140.0 161.044205 75.0 162.031204 35.0 164.047302 31.0 165.054596 999.0 173.742096 23.0 177.054504 86.0 179.055496 227.0 180.042007 44.0 188.155396 22.0 195.065399 596.0 204.259903 22.0 218.185898 26.0 252.913406 23.0 343.119904 24.0 356.127686 32.0 359.148285 131.0 371.149994 117.0 382.626892 23.0 507.202606 27.0 518.181213 57.0 519.201477 63.0 521.201294 246.0 533.204712 204.0 537.213623 74.0 669.257202 36.0 681.256714 52.0 699.264282 178.0 747.28833 848.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340922 PEPMASS=911.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 762.4412 Da; putative annotation: N/A; putative formula: C42H66O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340922 SCANS=19383 65.910103 18.0 67.6213 131.0 68.919899 18.0 70.845901 21.0 71.008797 22.0 71.012604 366.0 71.092102 16.0 85.028397 97.0 87.0075 19.0 89.023102 770.0 99.007896 21.0 101.023003 103.0 101.059601 699.0 103.5942 17.0 113.023201 667.0 119.0336 33.0 125.0233 17.0 125.834801 16.0 131.033905 649.0 143.069504 20.0 149.044601 999.0 155.033905 25.0 161.044098 83.0 191.055496 517.0 197.081406 34.0 203.055206 46.0 215.091904 88.0 221.065796 31.0 233.066605 446.0 233.101807 38.0 245.065598 54.0 251.112503 45.0 253.2173 168.0 263.077698 440.0 263.116486 23.0 264.854614 18.0 275.086487 16.0 275.113098 99.0 293.087585 168.0 293.120911 29.0 317.124115 53.0 347.133698 52.0 365.145203 343.0 395.156189 79.0 499.332611 38.0 529.302429 68.0 601.398376 36.0 631.372498 97.0 649.379883 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340923 PEPMASS=358.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 80.0054 Da; putative annotation: N/A; putative formula: C8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDB_n_BLK_50MeOH_06_2:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340923 SCANS=19384 50.366199 174.0 51.956799 189.0 67.462196 190.0 72.826103 247.0 94.058701 201.0 127.099503 212.0 169.347595 203.0 254.985306 999.0 270.41449 220.0 278.98819 279.0 284.53421 214.0 315.01001 255.0 328.431 215.0 358.996307 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340924 PEPMASS=923.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 774.2434 Da; putative annotation: N/A; putative formula: C44H42N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340924 SCANS=19385 71.012802 501.0 73.028503 208.0 75.8452 167.0 85.028603 230.0 86.303497 173.0 89.023499 380.0 95.153999 151.0 101.023499 609.0 113.023399 999.0 128.034103 263.0 131.034393 726.0 131.070404 224.0 149.044296 310.0 180.634705 157.0 223.6642 218.0 245.0681 245.0 263.075806 288.0 327.656891 190.0 338.750092 168.0 395.120392 306.0 467.140503 427.0 527.164795 326.0 724.547791 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340925 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 250.0691 Da; putative annotation: N/A; putative formula: C9H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340925 SCANS=19386 58.833099 202.0 59.012798 840.0 63.176201 256.0 71.012802 498.0 86.571198 212.0 89.0233 611.0 97.979103 208.0 101.0233 534.0 101.7136 215.0 115.633698 230.0 116.927498 999.0 129.279602 210.0 131.033798 271.0 155.035904 244.0 163.888901 211.0 164.969894 221.0 184.695801 276.0 187.138397 248.0 304.571014 261.0 306.194214 349.0 383.361511 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340926 PEPMASS=255.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 42.0184 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:3705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340926 SCANS=19387 54.542099 43.0 54.811699 39.0 56.4506 38.0 66.009598 150.0 67.269699 52.0 80.916603 105.0 157.041199 175.0 170.025101 158.0 184.051498 999.0 187.051102 54.0 211.062195 249.0 212.047104 228.0 213.030502 929.0 213.569901 53.0 226.184799 59.0 254.966293 63.0 255.083206 85.0 255.233002 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340927 PEPMASS=529.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 350.2453 Da; putative annotation: N/A; putative formula: C21H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340927 SCANS=19388 52.1595 207.0 53.5989 207.0 56.334499 177.0 58.1427 171.0 59.013 894.0 61.987499 221.0 66.127502 186.0 71.0131 916.0 75.397499 173.0 79.303596 168.0 82.658997 189.0 82.720802 166.0 82.730202 237.0 84.313202 185.0 85.429703 186.0 86.9739 196.0 89.024002 999.0 91.617203 178.0 101.024101 600.0 101.726799 196.0 102.801201 205.0 102.948601 200.0 112.985703 575.0 113.024399 510.0 116.696404 220.0 119.034897 444.0 129.651306 196.0 137.076706 198.0 145.275803 238.0 145.582001 175.0 146.938507 344.0 147.749893 186.0 149.3535 188.0 157.472305 199.0 160.391098 212.0 165.770599 213.0 169.014206 297.0 174.9561 504.0 179.056198 385.0 181.037506 216.0 183.138702 239.0 189.556702 236.0 190.928207 698.0 234.848297 209.0 291.196594 280.0 306.188995 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340928 PEPMASS=491.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 338.2215 Da; putative annotation: N/A; putative formula: C19H34N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_35:scan:42498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340928 SCANS=19389 284.116089 456.0 355.2211 916.0 355.242004 378.0 359.244995 580.0 401.055115 248.0 401.22699 590.0 401.239685 476.0 401.246094 564.0 401.902008 274.0 403.240814 487.0 403.247192 564.0 403.537598 67.0 404.214508 67.0 417.258209 502.0 417.813293 52.0 418.183594 409.0 430.89801 388.0 445.219696 290.0 445.236511 481.0 445.249908 202.0 445.253204 833.0 445.256592 83.0 446.236115 440.0 446.249512 492.0 446.262909 518.0 446.518005 129.0 447.0755 305.0 447.226715 978.0 447.230103 616.0 447.233398 518.0 447.233398 714.0 447.236786 342.0 447.240112 487.0 447.253601 518.0 448.753387 52.0 451.362213 114.0 463.243286 150.0 463.250092 580.0 464.24231 999.0 490.229492 471.0 490.880493 378.0 491.236115 709.0 491.239594 207.0 491.239594 600.0 491.250214 424.0 491.250214 533.0 491.260712 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340929 PEPMASS=999.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 820.4106 Da; putative annotation: N/A; putative formula: C40H60N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:12915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340929 SCANS=19390 52.767601 159.0 59.0131 382.0 66.427498 180.0 71.013298 384.0 71.196503 186.0 75.520897 222.0 78.576103 188.0 89.024002 927.0 91.914001 435.0 101.0242 999.0 104.775803 197.0 110.566101 191.0 112.985497 262.0 116.701797 200.0 119.034897 264.0 125.024399 449.0 131.162094 214.0 139.399902 215.0 143.035095 238.0 153.9767 207.0 161.045502 265.0 212.269394 219.0 221.066696 229.0 234.2276 204.0 266.547302 240.0 268.215698 220.0 332.856598 208.0 387.149414 247.0 453.709595 221.0 554.705383 260.0 562.005127 225.0 581.73407 231.0 604.741272 234.0 752.882996 293.0 931.003296 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340930 PEPMASS=453.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 196.1287 Da; putative annotation: N/A; putative formula: C12H20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_3-neg:scan:7908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340930 SCANS=19391 196.046005 21.0 213.964294 16.0 255.140305 373.0 256.127014 504.0 257.151093 999.0 258.027008 21.0 396.20871 34.0 397.247009 31.0 409.390198 15.0 411.132507 17.0 425.228485 56.0 426.201996 21.0 435.093811 23.0 442.446106 10.0 453.298401 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340931 PEPMASS=265.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 101.0505 Da; putative annotation: N/A; putative formula: C3H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-2:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340931 SCANS=19392 72.003601 139.0 73.043503 846.0 74.538696 139.0 78.954597 139.0 91.062103 139.0 103.0532 278.0 127.891197 139.0 130.086105 139.0 146.311401 139.0 147.051697 430.0 148.791 139.0 149.490906 139.0 153.020599 139.0 158.544205 139.0 160.046204 139.0 163.572998 139.0 164.078903 999.0 165.065903 139.0 166.001297 139.0 166.744202 139.0 166.973999 139.0 167.087097 139.0 168.116104 139.0 169.034302 139.0 169.306107 139.0 171.556396 139.0 177.095703 139.0 179.026596 139.0 203.077805 139.0 221.087296 999.0 222.100204 278.0 223.596497 139.0 224.122406 139.0 226.574295 139.0 226.740097 139.0 231.632004 139.0 247.821793 139.0 264.319702 139.0 265.128204 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340932 PEPMASS=394.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 199.8399 Da; putative annotation: N/A; putative formula: C2O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340932 SCANS=19393 59.012299 208.0 66.419403 150.0 66.747704 140.0 66.957199 138.0 68.920197 131.0 71.012299 232.0 72.799301 171.0 72.9916 184.0 74.2043 150.0 75.007202 281.0 85.028397 277.0 87.007401 282.0 89.0233 204.0 89.902199 144.0 92.926697 696.0 94.923698 509.0 96.9589 369.0 99.007103 195.0 101.022903 215.0 129.018005 280.0 158.978104 202.0 174.955597 717.0 176.809692 155.0 178.896606 162.0 179.056198 230.0 195.050995 528.0 236.856995 291.0 260.87439 999.0 270.947815 167.0 280.361389 158.0 303.431885 151.0 320.830597 166.0 321.347687 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340933 PEPMASS=533.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 304.2256 Da; putative annotation: N/A; putative formula: C17H28N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:2827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340933 SCANS=19394 74.005997 117.0 77.516701 25.0 77.680901 24.0 82.028801 178.0 86.023697 24.0 97.286697 23.0 107.060303 101.0 124.009499 24.0 125.071198 299.0 127.109299 22.0 128.034302 582.0 141.047806 38.0 151.050003 160.0 159.488007 26.0 169.061295 598.0 185.038605 556.0 203.049103 142.0 217.931793 53.0 217.957504 149.0 229.028793 999.0 247.040497 51.0 303.146515 46.0 340.756287 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340934 PEPMASS=332.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 243.1223 Da; putative annotation: N/A; putative formula: C10H17N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Sept_m31:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340934 SCANS=19395 59.008801 33.0 70.0243 33.0 71.008499 59.0 73.035698 108.0 74.019699 179.0 78.954803 338.0 79.953102 59.0 80.961403 70.0 87.006104 80.0 87.053596 48.0 88.037598 133.0 88.985298 104.0 89.021698 999.0 90.025703 30.0 96.0075 40.0 96.959297 68.0 96.968697 159.0 98.023804 27.0 98.060303 56.0 102.055099 43.0 104.034401 58.0 110.023804 40.0 110.984497 91.0 113.034897 50.0 114.0187 30.0 115.0028 54.0 116.070702 39.0 124.0065 85.0 124.039497 29.0 127.050201 48.0 128.034607 201.0 129.102493 107.0 130.086899 31.0 145.097595 28.0 152.995193 118.0 155.082001 41.0 167.045395 35.0 170.0448 45.0 173.092697 29.0 186.124405 139.0 187.1082 33.0 200.139694 33.0 214.155701 28.0 241.011398 65.0 243.062698 51.0 287.136688 46.0 301.152008 81.0 314.134613 38.0 331.162598 198.0 332.145111 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340935 PEPMASS=475.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.12 Da; putative annotation: N/A; putative formula: C8H14N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340935 SCANS=19396 59.0135 59.0 71.013702 74.0 73.029404 127.0 73.768097 36.0 83.014 66.0 86.3097 41.0 89.024399 999.0 90.243103 36.0 97.029297 89.0 97.209801 37.0 101.0243 520.0 113.024498 141.0 115.040199 82.0 122.262299 42.0 143.034897 179.0 145.0513 66.0 153.030197 59.0 154.034698 41.0 161.045395 895.0 223.082199 103.0 234.836304 45.0 243.064194 40.0 244.067093 54.0 251.756699 41.0 265.092804 351.0 466.172211 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340936 PEPMASS=531.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-His (delta mass: 248.0908 Da; putative annotation: N/A; putative formula: C11H12N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340936 SCANS=19397 92.064903 10.0 127.0513 36.0 128.034897 33.0 154.062393 13.0 203.093002 31.0 221.104095 69.0 247.083099 23.0 265.094086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340937 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 304.132 Da; putative annotation: N/A; putative formula: C18H24S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340937 SCANS=19398 57.033699 514.0 59.012798 878.0 69.0336 271.0 71.012901 353.0 72.992401 871.0 73.028397 999.0 75.007698 533.0 80.915901 634.0 83.013 420.0 85.028603 599.0 87.007698 648.0 87.044403 338.0 89.0233 273.0 95.0495 343.0 97.028397 301.0 99.008003 415.0 99.043999 405.0 101.023499 422.0 107.049896 311.0 109.028603 382.0 111.044197 378.0 112.984802 372.0 113.023804 491.0 113.059601 341.0 116.927597 431.0 121.065102 323.0 123.044197 312.0 124.039299 260.0 125.023697 294.0 125.059998 262.0 127.039703 279.0 137.059799 409.0 139.039597 253.0 149.060303 399.0 151.076096 303.0 153.054398 296.0 160.841202 316.0 161.060303 273.0 161.096802 270.0 163.075302 348.0 167.070007 306.0 222.1203 307.0 222.144394 270.0 231.103302 310.0 285.11731 285.0 299.129303 263.0 303.129211 272.0 331.1203 272.0 435.176514 377.0 481.156586 763.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340938 PEPMASS=249.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340938 SCANS=19399 55.018002 41.0 57.0336 80.0 59.012901 357.0 69.033798 70.0 71.0131 538.0 72.992401 999.0 73.028801 112.0 75.008202 105.0 81.033897 32.0 83.013298 60.0 85.028999 208.0 87.008202 223.0 87.044601 229.0 89.024002 42.0 95.013603 41.0 96.975899 31.0 97.029099 168.0 98.971603 178.0 99.008499 126.0 99.044899 80.0 100.9673 244.0 101.0243 111.0 103.003403 168.0 105.019302 66.0 109.029297 95.0 111.008499 95.0 111.044998 37.0 113.024696 123.0 115.003601 203.0 115.0401 124.0 119.035202 50.0 127.004097 53.0 127.039902 93.0 129.019501 206.0 131.034897 158.0 139.039307 29.0 141.019302 333.0 144.996002 36.0 145.013901 34.0 145.050903 58.0 159.029694 190.0 175.024902 174.0 188.986893 49.0 208.992401 189.0 227.002899 74.0 228.998505 290.0 231.050293 35.0 249.003906 30.0 249.025406 341.0 249.061798 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340939 PEPMASS=659.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 484.3574 Da; putative annotation: N/A; putative formula: C32H44N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340939 SCANS=19400 50.330799 148.0 53.604698 137.0 55.237499 150.0 59.0135 265.0 61.3251 134.0 66.304802 138.0 71.013802 241.0 75.0084 424.0 85.029198 437.0 95.013901 141.0 96.959702 626.0 97.288101 118.0 98.9552 243.0 99.008797 166.0 113.0242 999.0 117.019897 192.0 119.500999 130.0 149.061005 521.0 175.024597 356.0 178.2854 620.0 183.322403 141.0 384.474213 169.0 400.493195 160.0 516.922302 155.0 579.386902 297.0 591.391479 890.0 659.342285 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340940 PEPMASS=780.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 586.9646 Da; putative annotation: N/A; putative formula: C10H17N5O16P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:5533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340940 SCANS=19401 71.012497 494.0 72.991798 274.0 73.028297 81.0 75.007401 253.0 79.955902 273.0 80.963699 76.0 85.028099 669.0 87.007301 294.0 89.023003 125.0 93.033203 185.0 95.012497 179.0 96.958702 189.0 99.007401 260.0 103.002296 102.0 109.028297 98.0 112.984299 120.0 113.023102 999.0 115.002197 108.0 118.964897 130.0 129.018097 82.0 134.036102 219.0 135.0439 106.0 145.060699 86.0 146.960098 157.0 149.059692 95.0 161.0233 213.0 168.980804 86.0 173.0448 270.0 174.9552 208.0 175.023804 201.0 175.039001 94.0 189.055099 82.0 191.055405 553.0 193.034302 117.0 193.049896 466.0 207.063995 249.0 219.064804 83.0 227.071396 118.0 273.076904 88.0 299.023193 123.0 304.122406 344.0 315.017792 98.0 335.077911 194.0 367.104187 100.0 389.085388 134.0 391.064301 170.0 415.031586 153.0 429.047791 129.0 525.125427 178.0 547.106018 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340941 PEPMASS=848.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 523.1938 Da; putative annotation: N/A; putative formula: C24H29N9OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200508_neg_2:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340941 SCANS=19402 79.9561 11.0 96.958702 19.0 183.011307 19.0 293.178589 25.0 325.184204 999.0 326.187286 47.0 327.184601 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340942 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340942 SCANS=19403 55.021198 113.0 59.012501 999.0 64.117104 100.0 66.228104 103.0 69.033401 322.0 69.434998 559.0 69.439102 271.0 71.012497 431.0 85.028 239.0 87.0075 200.0 87.328102 109.0 89.023102 617.0 93.107101 119.0 96.779404 240.0 97.028198 130.0 99.007797 125.0 99.0439 126.0 100.645401 128.0 101.022903 375.0 113.022903 240.0 114.4478 150.0 115.946297 113.0 119.0336 246.0 120.934402 114.0 125.023201 172.0 156.185394 105.0 182.428604 170.0 305.089386 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340943 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 94.0784 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D12:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340943 SCANS=19404 57.033901 152.0 59.013302 999.0 68.212898 72.0 71.013397 103.0 71.049797 71.0 72.992699 81.0 73.028999 99.0 81.033997 107.0 84.490196 71.0 85.029198 97.0 87.044899 165.0 89.0243 188.0 97.029602 128.0 97.065697 122.0 98.438499 82.0 99.044998 302.0 101.024498 91.0 101.060799 110.0 111.081802 272.0 113.023804 102.0 113.060402 73.0 115.040199 92.0 122.920998 78.0 124.952499 83.0 125.061096 264.0 125.097603 89.0 137.0242 75.0 145.050095 93.0 156.305298 79.0 159.102798 241.0 173.082001 472.0 185.118607 167.0 187.097794 165.0 196.126801 76.0 197.117706 78.0 209.079697 159.0 209.768402 82.0 211.095795 84.0 212.016205 74.0 215.130096 119.0 225.114594 83.0 230.375 82.0 241.111298 109.0 247.406799 74.0 258.052887 77.0 273.339813 78.0 285.078186 102.0 295.335205 98.0 303.144196 118.0 303.179108 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340944 PEPMASS=1075.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 572.147 Da; putative annotation: N/A; putative formula: C18H40O12P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:13920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340944 SCANS=19405 89.024803 185.0 101.025703 128.0 110.631599 92.0 113.024902 116.0 153.016693 136.0 179.056793 303.0 221.067993 309.0 243.050797 505.0 270.387207 91.0 331.494293 94.0 445.144897 94.0 503.163513 761.0 525.146179 999.0 571.150024 453.0 672.96283 105.0 1029.312012 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340945 PEPMASS=577.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 368.1068 Da; putative annotation: N/A; putative formula: C17H20O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340945 SCANS=19406 96.959099 32.0 97.655701 24.0 133.031097 38.0 135.294693 30.0 149.025803 90.0 149.377899 25.0 149.614899 27.0 150.033295 156.0 150.138702 33.0 150.205704 45.0 150.248093 31.0 151.036407 30.0 153.021103 29.0 164.048203 154.0 165.055405 96.0 175.001999 76.0 176.011398 263.0 177.370407 26.0 190.029297 108.0 191.012497 36.0 191.035202 434.0 191.171494 22.0 191.519196 52.0 192.038605 60.0 192.106796 21.0 192.6492 20.0 193.034698 83.0 193.051407 56.0 194.022507 252.0 205.049698 41.0 208.044601 41.0 208.999603 27.0 209.045593 999.0 209.260193 68.0 209.394104 25.0 221.082504 55.0 223.061707 46.0 234.238297 46.0 289.070587 22.0 353.093201 28.0 367.102509 47.0 368.048004 36.0 385.114807 58.0 455.189606 52.0 462.086487 52.0 467.097992 25.0 516.913696 22.0 576.851196 20.0 577.154114 220.0 577.238708 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340946 PEPMASS=825.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 676.4224 Da; putative annotation: N/A; putative formula: C35H64O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340946 SCANS=19407 59.012402 304.0 67.269997 36.0 71.012497 134.0 81.937897 12.0 81.942101 28.0 83.012604 232.0 85.028397 80.0 89.0233 33.0 92.658401 40.0 95.012497 13.0 101.023499 39.0 111.007202 11.0 113.023102 282.0 131.034103 298.0 245.067993 69.0 473.3638 87.0 515.381775 38.0 517.351624 55.0 569.388 31.0 587.393188 19.0 605.404114 999.0 605.516479 11.0 647.424194 18.0 671.41272 15.0 719.434021 168.0 737.443909 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340947 PEPMASS=856.613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 597.5909 Da; putative annotation: N/A; putative formula: C35H75N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_1_NEG_C18:scan:14135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340947 SCANS=19408 50.879501 23.0 51.264099 20.0 58.9118 21.0 78.767799 25.0 78.9589 999.0 96.969597 85.0 115.702202 22.0 123.407799 29.0 152.995895 126.0 168.027496 30.0 168.043304 628.0 169.046494 49.0 178.285995 32.0 223.002808 61.0 241.012497 330.0 242.015701 74.0 255.233704 307.0 256.237305 186.0 259.02301 49.0 259.244904 38.0 279.234894 28.0 280.655792 26.0 281.249908 35.0 283.265106 194.0 284.268799 178.0 285.271301 56.0 297.038086 37.0 303.233612 181.0 304.237396 141.0 305.249695 378.0 305.611786 23.0 306.253296 448.0 307.25589 193.0 347.793915 31.0 391.224609 41.0 392.228699 34.0 798.65863 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340948 PEPMASS=337.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 134.015 Da; putative annotation: N/A; putative formula: C3H6N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:5819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340948 SCANS=19409 59.012199 12.0 65.9972 97.0 71.011803 10.0 79.956001 175.0 80.963799 94.0 92.048698 14.0 95.012001 23.0 99.043098 15.0 109.015099 23.0 110.023003 23.0 116.783302 10.0 117.020699 75.0 118.028503 13.0 120.008102 62.0 123.007202 17.0 127.074898 11.0 133.0159 319.0 135.054596 38.0 157.0522 25.0 160.039307 24.0 172.347198 11.0 173.046402 12.0 174.971298 169.0 176.0336 17.0 180.983093 342.0 181.990707 14.0 201.042694 25.0 217.037506 71.0 221.014801 58.0 253.065002 999.0 265.005188 21.0 269.061096 18.0 275.164398 10.0 279.834503 11.0 293.067413 13.0 293.096588 38.0 293.174805 24.0 337.014709 57.0 337.085999 755.0 337.165802 74.0 337.201508 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340949 PEPMASS=518.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 203.1101 Da; putative annotation: N/A; putative formula: C16H13NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:5802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340949 SCANS=19410 96.045601 16.0 110.063797 37.0 130.087799 157.0 143.118607 146.0 154.050201 21.0 155.119095 52.0 180.079803 11.0 187.1091 48.0 199.143707 16.0 200.085403 30.0 202.108398 95.0 209.095398 18.0 225.125 29.0 232.084793 30.0 236.095505 19.0 241.108002 35.0 241.156204 117.0 246.072998 42.0 253.157806 27.0 257.122803 13.0 267.13681 23.0 271.13559 46.0 276.169312 19.0 284.22879 28.0 285.147003 999.0 297.14209 65.0 314.212708 20.0 315.157288 779.0 315.188599 30.0 315.202209 35.0 386.198792 22.0 474.215698 12.0 474.243011 103.0 482.192688 37.0 500.219086 37.0 518.148621 38.0 518.177917 19.0 518.222717 76.0 518.255005 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340950 PEPMASS=401.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carmoxirole (delta mass: 27.9994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Lo.pe._1-B,1_01_16817:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340950 SCANS=19411 47.727699 38.0 56.5252 42.0 59.832901 54.0 60.895802 45.0 70.607201 43.0 71.623802 38.0 80.519897 35.0 110.330299 58.0 111.718803 36.0 120.156403 38.0 122.035599 72.0 137.905807 47.0 150.034897 63.0 155.448196 43.0 196.860901 30.0 200.169098 73.0 201.1716 50.0 207.488693 43.0 214.921494 57.0 218.205795 45.0 233.650299 40.0 242.462402 49.0 260.177795 32.0 263.292603 31.0 264.046295 40.0 269.205597 50.0 285.148712 45.0 286.217896 42.0 302.836395 51.0 309.241089 36.0 312.223785 35.0 313.233307 45.0 319.822998 32.0 323.111603 66.0 324.167297 40.0 328.108704 32.0 329.217987 290.0 330.228912 89.0 337.265808 40.0 353.228302 66.0 354.430695 32.0 357.2099 301.0 359.219391 63.0 371.7211 54.0 373.199799 999.0 374.218597 101.0 381.289307 150.0 388.9133 43.0 399.177887 40.0 401.205505 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340951 PEPMASS=804.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 463.436 Da; putative annotation: N/A; putative formula: C26H53N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:4093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340951 SCANS=19412 87.007797 168.0 87.764999 141.0 89.023804 999.0 100.932701 227.0 101.023598 775.0 106.320099 143.0 113.023598 636.0 115.919998 297.0 119.033897 313.0 143.033203 165.0 143.7397 122.0 152.995102 357.0 158.975403 206.0 161.044907 202.0 179.054794 156.0 215.001007 319.0 215.025406 285.0 221.066299 154.0 224.201599 153.0 246.991592 184.0 281.249115 256.0 299.258911 672.0 314.5159 136.0 435.248108 220.0 457.341614 129.0 480.440613 359.0 795.340576 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340952 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060"" (delta mass: 180.0597 Da; putative annotation: N/A; putative formula: C10H12OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340952 SCANS=19413 59.0131 13.0 89.0243 17.0 109.029503 15.0 119.034698 11.0 123.045097 23.0 135.008408 10.0 147.045303 14.0 151.039902 16.0 153.019897 11.0 162.032104 14.0 163.040405 56.0 177.055603 63.0 193.050598 30.0 211.060593 24.0 296.069611 29.0 311.092285 28.0 323.092712 12.0 337.070099 21.0 338.080109 12.0 341.103088 21.0 356.090088 45.0 371.113708 999.0 389.124603 24.0 551.178528 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340953 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 60.1006 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_017_NEG_07Oct16_Lola-WCSH8005:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340953 SCANS=19414 71.082199 26.0 73.040901 22.0 83.1511 34.0 85.239304 21.0 87.1045 33.0 95.128403 27.0 97.140404 149.0 99.181503 18.0 101.146896 19.0 109.190201 31.0 111.163696 14.0 113.157997 28.0 115.130898 53.0 116.179199 62.0 125.174896 22.0 126.959297 16.0 129.166107 57.0 131.054901 31.0 133.0103 13.0 135.084396 11.0 139.076797 38.0 143.080399 14.0 151.213104 12.0 153.103607 20.0 155.217896 20.0 157.083694 89.0 159.199203 67.0 169.139008 42.0 171.175797 33.0 175.087204 37.0 183.357803 21.0 185.100403 32.0 187.155106 54.0 197.294495 15.0 199.200302 67.0 200.989502 50.0 203.285904 13.0 215.143295 102.0 225.141205 21.0 227.112 102.0 229.031601 312.0 231.213806 35.0 239.226501 11.0 243.2491 34.0 245.162796 234.0 247.412506 11.0 255.379196 46.0 256.987305 25.0 259.341705 15.0 271.138489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340954 PEPMASS=297.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 58.1611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340954 SCANS=19415 183.2742 319.0 199.312302 191.0 201.108505 150.0 239.084 352.0 253.241394 999.0 270.323792 213.0 279.250793 562.0 297.314789 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340955 PEPMASS=435.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 256.1672 Da; putative annotation: N/A; putative formula: C14H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:10124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340955 SCANS=19416 52.8228 193.0 52.8563 174.0 53.622601 176.0 59.0131 673.0 60.870602 228.0 61.987598 193.0 64.051102 197.0 66.518799 199.0 70.792397 203.0 71.013199 452.0 73.516998 219.0 82.563698 234.0 89.024002 999.0 91.912102 479.0 91.914902 520.0 92.457497 201.0 100.526901 239.0 101.024101 550.0 101.083199 209.0 109.265602 303.0 110.9758 920.0 113.0243 479.0 114.125603 257.0 119.034897 630.0 121.029701 415.0 138.9729 248.0 142.902298 228.0 155.395294 233.0 161.044907 269.0 189.535202 242.0 189.909103 230.0 209.495697 277.0 232.471497 238.0 244.470398 233.0 292.30191 227.0 300.114502 250.0 304.726715 255.0 339.506287 266.0 389.218811 555.0 398.430603 252.0 419.487 244.0 427.134613 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340956 PEPMASS=733.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol (delta mass: 552.4033 Da; putative annotation: N/A; putative formula: C33H60O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340956 SCANS=19417 57.0336 157.0 59.012699 893.0 66.690903 180.0 70.773499 154.0 71.012703 322.0 73.028297 636.0 75.007896 166.0 85.028297 315.0 87.007698 328.0 89.023399 254.0 101.023003 346.0 103.038803 250.0 109.028 230.0 112.984299 191.0 115.0392 582.0 121.027603 186.0 127.0392 169.0 131.033798 766.0 143.034195 888.0 145.049103 238.0 163.059906 481.0 169.122101 999.0 170.124496 153.0 189.838303 179.0 205.071594 775.0 253.216599 902.0 289.145386 303.0 303.263885 227.0 303.302185 439.0 397.980408 188.0 733.449707 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340957 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 60.0817 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340957 SCANS=19418 45.001099 138.0 56.875999 118.0 57.030899 118.0 59.010201 138.0 67.014 118.0 68.026802 118.0 75.008499 118.0 77.042603 118.0 79.015297 118.0 79.728996 118.0 79.955002 118.0 80.960999 138.0 89.022903 118.0 91.0364 138.0 92.024696 690.0 93.030502 138.0 94.761398 138.0 94.916 118.0 95.0448 414.0 95.244904 118.0 96.961601 138.0 99.9991 118.0 108.019798 276.0 110.022903 118.0 111.0009 118.0 112.013 118.0 113.016296 118.0 116.922096 118.0 119.017998 138.0 120.056702 118.0 120.883499 118.0 121.064301 276.0 123.014397 118.0 125.047501 118.0 130.995895 414.0 132.866898 118.0 133.006195 138.0 133.406906 118.0 135.028503 999.0 136.003601 138.0 139.052704 118.0 141.048492 118.0 151.113098 414.0 159.897797 118.0 165.080399 118.0 176.088699 118.0 176.889694 276.0 195.002396 118.0 195.131897 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340958 PEPMASS=265.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 101.0482 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:49_b1t4_Nrp:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340958 SCANS=19419 52.265099 129.0 71.4748 129.0 73.039703 762.0 108.044502 146.0 116.363297 122.0 146.341293 129.0 146.699402 141.0 147.044601 243.0 152.034302 241.0 157.344193 126.0 164.071198 932.0 221.091995 999.0 265.119995 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340959 PEPMASS=405.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 228.0403 Da; putative annotation: N/A; putative formula: C6H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340959 SCANS=19420 52.012501 70.0 53.132198 75.0 55.034199 76.0 57.033298 105.0 58.2756 74.0 59.012501 244.0 60.002102 80.0 71.012497 422.0 72.991699 192.0 74.626801 76.0 75.007401 253.0 77.114304 90.0 85.028099 546.0 87.007401 469.0 89.023003 112.0 99.007301 188.0 113.023201 367.0 119.048798 106.0 159.029404 217.0 161.123596 101.0 171.416794 91.0 182.917007 95.0 192.112396 97.0 208.990402 184.0 211.0737 103.0 214.062897 234.0 229.0495 194.0 229.086395 999.0 405.078491 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340960 PEPMASS=401.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 59.9187 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340960 SCANS=19421 89.025101 106.0 131.030197 21.0 143.039597 112.0 178.9608 849.0 179.051804 313.0 179.963699 151.0 204.972794 134.0 220.969803 195.0 232.973099 486.0 262.9888 137.0 280.9888 407.0 341.106506 999.0 341.127594 277.0 342.10791 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340961 PEPMASS=311.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 132.0237 Da; putative annotation: N/A; putative formula: C7H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340961 SCANS=19422 59.015301 168.0 71.015297 123.0 73.032303 47.0 89.027702 310.0 101.024101 220.0 119.035797 80.0 149.027496 268.0 153.092896 90.0 208.036301 105.0 237.068298 169.0 311.079193 999.0 311.296112 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340962 PEPMASS=571.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 410.1812 Da; putative annotation: N/A; putative formula: C19H30N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340962 SCANS=19423 59.015701 21.0 71.014503 58.0 85.029701 20.0 89.024002 33.0 97.027702 11.0 101.023697 135.0 113.023003 81.0 119.036598 22.0 143.0354 51.0 159.034103 16.0 161.044296 460.0 169.020996 25.0 185.080902 58.0 203.1418 40.0 221.152802 11.0 247.111298 17.0 247.138199 27.0 251.113205 999.0 252.115494 27.0 319.10379 306.0 319.124908 46.0 320.103912 23.0 320.119904 27.0 409.188812 71.0 410.178589 30.0 427.197815 431.0 427.234589 23.0 428.201813 15.0 469.180206 16.0 469.203796 104.0 469.242188 12.0 470.212097 24.0 509.241302 63.0 571.246277 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340963 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 66.0471 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340963 SCANS=19424 57.0336 66.0 59.012798 489.0 69.0336 120.0 71.013 328.0 72.788696 62.0 72.992203 271.0 73.028503 474.0 75.007599 175.0 81.033501 63.0 83.0494 256.0 85.028603 369.0 87.007698 142.0 87.044296 302.0 89.0233 102.0 95.049103 82.0 97.028297 189.0 99.007401 79.0 99.044098 218.0 101.023201 172.0 101.059601 136.0 109.028503 176.0 109.064499 63.0 111.044098 227.0 113.023499 121.0 115.038902 147.0 121.064796 145.0 123.043999 197.0 124.0392 66.0 125.021698 69.0 125.059402 127.0 136.039795 90.0 138.055206 62.0 139.039307 333.0 141.054703 90.0 145.049805 62.0 149.060196 101.0 151.038803 141.0 157.050095 89.0 177.054596 167.0 190.086594 109.0 190.123901 76.0 201.102097 66.0 220.540207 289.0 233.092194 96.0 233.128296 120.0 245.064407 63.0 259.082214 107.0 259.116791 318.0 277.089996 285.0 277.126404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340964 PEPMASS=1043.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 864.2496 Da; putative annotation: N/A; putative formula: C31H48N2O26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340964 SCANS=19425 73.028099 48.0 81.033302 11.0 83.012497 21.0 85.028099 108.0 87.007202 49.0 89.023003 744.0 90.026199 11.0 91.801498 28.0 95.012604 49.0 97.028099 38.0 99.007202 18.0 101.015999 14.0 101.023003 506.0 113.023003 846.0 114.026299 17.0 115.038597 16.0 119.024902 15.0 119.0336 371.0 125.023102 100.0 131.033707 97.0 139.038696 11.0 143.033707 137.0 149.044693 42.0 161.030594 16.0 161.044403 557.0 179.054993 999.0 180.058304 23.0 221.065903 452.0 222.069595 13.0 263.076904 78.0 281.087494 27.0 305.087402 16.0 323.097809 91.0 341.10849 147.0 383.11911 568.0 383.190796 10.0 384.121399 24.0 425.128204 26.0 443.139008 20.0 485.148193 12.0 503.161407 142.0 539.138306 126.0 545.17218 42.0 665.204773 19.0 736.978882 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340965 PEPMASS=239.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 11.1664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ115:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340965 SCANS=19426 73.400803 168.0 73.401604 280.0 73.402298 319.0 73.403099 255.0 73.403801 135.0 78.021202 150.0 78.022003 259.0 78.022903 314.0 78.023697 282.0 78.024498 184.0 94.649101 111.0 94.6502 255.0 94.651299 356.0 94.652397 343.0 94.653503 230.0 98.701698 181.0 98.702904 302.0 98.704002 355.0 98.7052 304.0 98.706398 179.0 102.955002 186.0 102.956299 284.0 102.957497 310.0 102.958801 239.0 102.959999 113.0 151.578506 153.0 151.580795 248.0 151.582993 285.0 151.585205 236.0 151.587494 129.0 195.129196 110.0 195.132507 342.0 195.135803 688.0 195.139008 999.0 195.142303 846.0 195.145599 491.0 195.148895 162.0 195.1521 50.0 227.952194 143.0 227.956299 250.0 227.960403 299.0 227.9646 250.0 227.968704 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340966 PEPMASS=397.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 236.1796 Da; putative annotation: N/A; putative formula: CH16N16O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340966 SCANS=19427 59.014099 724.0 62.060398 130.0 71.014 750.0 73.030098 305.0 85.030602 326.0 89.024696 185.0 101.0252 999.0 113.025902 492.0 142.618103 127.0 143.105698 135.0 146.922699 139.0 161.046204 329.0 204.634796 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340967 PEPMASS=504.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 325.2609 Da; putative annotation: N/A; putative formula: C19H35NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340967 SCANS=19428 53.889 154.0 55.592899 187.0 56.9053 162.0 59.012299 925.0 71.012299 526.0 71.358902 181.0 72.705399 191.0 75.25 227.0 79.692802 229.0 89.022903 876.0 93.832298 217.0 100.038902 999.0 101.023102 419.0 119.034103 437.0 227.192993 219.0 234.631393 217.0 342.2677 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340968 PEPMASS=325.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0523 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340968 SCANS=19429 117.035004 53.0 134.037903 585.0 146.884201 12.0 149.046295 27.0 149.0616 103.0 163.041306 16.0 178.0289 14.0 190.874695 11.0 193.035095 21.0 193.051407 999.0 282.053986 20.0 325.076294 17.0 325.184998 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340969 PEPMASS=527.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 378.1669 Da; putative annotation: 2-[6-(3,4-Dihydroxy-2-methylidenebutanoyl)oxy-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid; putative formula: C20H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340969 SCANS=19430 59.012798 445.0 71.012901 974.0 85.028603 444.0 89.023598 573.0 90.721199 151.0 101.023598 196.0 113.023399 999.0 114.823196 192.0 128.034302 630.0 131.033798 814.0 133.853195 160.0 149.0448 258.0 191.057007 172.0 222.392105 253.0 224.104401 541.0 245.066498 169.0 247.793793 170.0 263.077789 337.0 377.1073 228.0 417.975189 167.0 467.191193 556.0 497.199585 393.0 515.250488 174.0 527.153687 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340970 PEPMASS=265.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 63.057 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run314:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340970 SCANS=19431 55.094501 21.0 64.248299 26.0 68.771004 23.0 69.941299 22.0 71.757401 24.0 82.5737 24.0 96.960197 30.0 99.045197 175.0 112.985802 90.0 126.583504 23.0 148.112396 25.0 163.978104 25.0 173.498901 46.0 202.078796 792.0 202.095901 208.0 202.100693 113.0 202.430298 26.0 203.144302 115.0 219.167603 25.0 221.154694 999.0 247.134399 47.0 265.144714 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340971 PEPMASS=268.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340971 SCANS=19432 93.034599 25.0 107.050301 42.0 108.045502 47.0 118.029999 177.0 118.066399 13.0 119.050697 11.0 132.045593 55.0 134.061203 999.0 134.067093 22.0 134.069901 17.0 147.893906 11.0 147.903793 13.0 147.912292 15.0 147.920395 30.0 147.929398 18.0 147.937805 14.0 159.985397 10.0 162.056107 526.0 173.497696 10.0 201.071503 11.0 202.078796 276.0 202.095901 72.0 202.100601 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340972 PEPMASS=995.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 846.4984 Da; putative annotation: N/A; putative formula: C57H62N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340972 SCANS=19433 70.672203 12.0 71.012497 252.0 72.991699 55.0 73.027496 12.0 85.0243 11.0 85.028198 116.0 85.421898 12.0 87.007202 19.0 89.023102 553.0 96.999199 32.0 99.007301 40.0 101.023003 71.0 101.059502 490.0 113.023201 608.0 119.033501 36.0 119.425003 13.0 121.5243 12.0 125.1931 14.0 131.023804 16.0 131.033798 629.0 149.044495 999.0 171.2677 14.0 191.055298 212.0 197.0811 36.0 233.066406 883.0 233.103104 50.0 253.216995 55.0 263.0495 20.0 263.077301 317.0 275.113892 54.0 317.123108 78.0 347.132996 41.0 347.172302 20.0 365.145294 475.0 447.7052 13.0 472.046295 13.0 505.12381 15.0 527.177002 13.0 549.757324 14.0 629.892822 13.0 685.457825 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340973 PEPMASS=435.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Feruloylquinic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340973 SCANS=19434 67.897202 34.0 93.033501 34.0 137.0233 22.0 155.034103 37.0 173.0448 999.0 191.037994 12.0 191.055496 254.0 193.050095 169.0 215.032501 16.0 367.103485 556.0 374.063904 26.0 389.033386 11.0 389.085907 235.0 435.091095 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340974 PEPMASS=942.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 763.4144 Da; putative annotation: N/A; putative formula: C46H53N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340974 SCANS=19435 68.080597 82.0 68.084503 67.0 71.012497 308.0 72.991501 42.0 84.277397 37.0 85.028297 73.0 89.023102 540.0 101.023102 460.0 103.038597 206.0 113.022903 191.0 119.033798 261.0 143.0336 127.0 145.049698 48.0 161.044495 121.0 163.060303 849.0 165.569901 33.0 179.055099 436.0 191.055603 43.0 194.844696 33.0 205.071106 78.0 234.372498 34.0 247.058807 44.0 247.082306 482.0 307.103394 400.0 487.167694 374.0 734.450623 144.0 750.443481 126.0 896.49939 999.0 942.519592 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340975 PEPMASS=807.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 644.3207 Da; putative annotation: N/A; putative formula: C46H45OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340975 SCANS=19436 59.012402 80.0 68.351501 34.0 71.012497 134.0 73.028198 208.0 81.033203 24.0 83.012604 67.0 85.028099 15.0 87.007301 11.0 89.023003 52.0 97.028198 147.0 97.449898 11.0 99.043503 12.0 101.023102 950.0 103.038696 74.0 109.568298 11.0 113.022903 40.0 115.039001 61.0 119.033699 29.0 125.023003 28.0 131.033905 19.0 133.049805 13.0 143.033798 204.0 145.048599 19.0 161.044601 999.0 163.060196 308.0 205.071198 99.0 247.082108 378.0 265.092896 146.0 325.114197 328.0 371.118988 19.0 648.008301 10.0 807.384521 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340976 PEPMASS=443.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12a:scan:6038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340976 SCANS=19437 59.0121 69.0 68.996696 11.0 71.012199 137.0 72.991501 40.0 73.028198 11.0 75.007103 144.0 85.027802 175.0 85.032402 14.0 86.619003 11.0 87.007103 68.0 89.022697 55.0 95.012199 50.0 96.958603 19.0 99.007202 107.0 101.023201 15.0 103.002296 32.0 111.006798 18.0 113.022903 384.0 115.0019 21.0 117.017799 30.0 117.032799 21.0 129.018097 35.0 134.035904 365.0 135.043793 30.0 145.027893 68.0 149.059296 75.0 156.968399 15.0 157.013199 15.0 160.015106 50.0 161.023193 39.0 163.038696 30.0 175.023895 30.0 175.038803 218.0 176.562393 12.0 179.033905 38.0 193.0495 604.0 207.049805 28.0 219.798401 10.0 231.0504 36.0 249.061096 393.0 252.065002 14.0 253.071304 15.0 267.040802 13.0 267.049408 13.0 267.071411 999.0 336.338104 11.0 373.793701 11.0 425.109009 18.0 443.114502 182.0 443.170013 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340977 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 115.1247 Da; putative annotation: N/A; putative formula: C4H13N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_08_Algae_11:scan:5730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340977 SCANS=19438 52.616901 75.0 55.424999 87.0 64.440102 76.0 83.068199 88.0 100.149597 79.0 103.581802 75.0 137.650101 80.0 141.192703 78.0 170.942902 80.0 173.475693 184.0 190.238602 86.0 202.078796 999.0 215.355301 99.0 235.733398 82.0 271.227905 169.0 273.221497 110.0 317.213013 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340978 PEPMASS=1088.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 927.5043 Da; putative annotation: N/A; putative formula: C46H78N3O12PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340978 SCANS=19439 71.0149 282.0 75.462097 51.0 83.014297 168.0 85.031898 134.0 87.015602 55.0 89.023804 413.0 97.028 80.0 98.033501 63.0 99.046204 999.0 100.048599 62.0 101.025902 479.0 111.0065 58.0 111.0494 108.0 113.024696 791.0 119.033897 377.0 125.023003 97.0 131.033707 61.0 141.019104 81.0 143.038803 66.0 148.308807 73.0 161.045303 817.0 179.057007 275.0 185.048599 61.0 227.0569 47.0 264.07901 62.0 284.93631 57.0 305.093994 48.0 417.137787 46.0 482.633301 49.0 550.191284 63.0 636.366516 57.0 648.93689 50.0 762.410095 118.0 780.422119 49.0 797.428223 114.0 798.437317 56.0 893.451172 57.0 923.481873 49.0 924.452393 84.0 941.470581 595.0 942.471497 245.0 943.50061 187.0 959.478271 95.0 960.478394 61.0 961.497925 59.0 1041.531616 451.0 1042.526489 180.0 1043.533081 117.0 1043.604248 156.0 1044.528687 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340979 PEPMASS=1089.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 910.4808 Da; putative annotation: N/A; putative formula: C61H66O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340979 SCANS=19440 71.015999 93.0 78.470802 29.0 83.014503 37.0 85.029503 105.0 89.025497 202.0 95.013298 80.0 99.008102 26.0 101.025101 298.0 110.000801 19.0 113.025398 380.0 114.0308 45.0 115.038902 21.0 119.0345 277.0 125.025497 81.0 127.047096 19.0 131.038803 29.0 137.027405 26.0 139.004196 408.0 139.042603 25.0 140.010605 28.0 141.008408 19.0 143.033905 123.0 149.044205 77.0 159.030594 49.0 161.046295 336.0 179.056107 426.0 221.069305 31.0 259.078613 22.0 305.089386 24.0 319.060608 52.0 428.767487 39.0 473.354401 36.0 524.327271 19.0 589.391479 21.0 653.413513 27.0 683.416016 23.0 729.384277 166.0 730.39093 46.0 805.44458 93.0 865.462708 100.0 866.453979 38.0 881.491882 263.0 882.523682 27.0 909.443176 51.0 910.445679 43.0 1043.542725 770.0 1044.548096 196.0 1045.539307 98.0 1088.521973 30.0 1089.514526 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340980 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 204.1151 Da; putative annotation: N/A; putative formula: C13H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340980 SCANS=19441 50.657501 125.0 52.207901 124.0 59.0131 453.0 67.082802 135.0 70.250702 156.0 71.013298 911.0 72.065697 126.0 73.028999 244.0 77.858902 157.0 80.519501 147.0 83.846199 145.0 85.029099 232.0 89.024002 385.0 96.502098 144.0 101.0243 999.0 108.677399 140.0 113.024399 392.0 119.035004 252.0 161.097794 181.0 169.014999 182.0 171.690506 185.0 179.107895 241.0 183.770493 152.0 203.107697 308.0 300.998688 164.0 385.187286 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340981 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 360.1581 Da; putative annotation: N/A; putative formula: C21H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098408_n:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340981 SCANS=19442 59.012402 862.0 71.012398 611.0 72.991501 62.0 85.028099 69.0 87.007004 74.0 89.023003 644.0 101.023003 480.0 113.023102 324.0 119.033699 239.0 123.043999 82.0 125.023399 155.0 134.036102 83.0 135.043701 74.0 137.022995 117.0 138.030899 119.0 149.059601 462.0 151.039307 72.0 152.010803 95.0 152.047302 92.0 153.018204 113.0 153.054596 502.0 167.033707 445.0 167.071106 56.0 177.054703 110.0 181.013794 116.0 182.021103 154.0 182.057602 136.0 183.0289 182.0 192.078003 58.0 195.065704 77.0 196.037003 78.0 197.044907 999.0 197.082108 174.0 211.061005 105.0 212.068604 191.0 227.092499 293.0 239.055893 327.0 311.077515 504.0 326.065399 93.0 327.073212 141.0 329.102905 55.0 341.088287 851.0 344.127594 220.0 347.149811 84.0 359.109711 60.0 359.150299 502.0 377.161102 628.0 471.243011 76.0 495.153015 134.0 539.175415 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340982 PEPMASS=441.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340982 SCANS=19443 57.0336 330.0 59.012901 667.0 71.012802 319.0 72.991997 879.0 73.028503 999.0 75.007698 521.0 83.049004 236.0 85.028801 346.0 87.007797 581.0 87.043999 285.0 97.028503 463.0 99.007698 313.0 99.044098 404.0 101.023399 377.0 107.049004 309.0 111.0075 266.0 111.043701 421.0 113.023804 424.0 113.059898 307.0 121.064903 252.0 123.044403 357.0 125.023399 239.0 127.038696 242.0 135.044098 235.0 135.0802 248.0 137.060196 411.0 139.039597 378.0 149.059601 388.0 151.075699 262.0 153.054794 251.0 161.059402 265.0 163.076004 355.0 165.054993 249.0 175.075806 315.0 189.091202 292.0 191.070694 274.0 193.086395 252.0 201.091202 276.0 203.070496 239.0 203.106705 258.0 205.086594 281.0 218.724701 706.0 247.096405 280.0 261.113312 244.0 289.107391 300.0 303.124908 233.0 365.123291 297.0 409.111603 247.0 441.135895 864.0 441.178589 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340983 PEPMASS=719.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 558.2903 Da; putative annotation: N/A; putative formula: C25H42N4O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340983 SCANS=19444 57.033798 98.0 58.0051 110.0 59.012798 449.0 61.028599 156.0 69.0336 134.0 71.012901 212.0 72.992302 225.0 73.028503 261.0 75.007896 361.0 79.018097 215.0 79.956398 140.0 80.964897 98.0 83.012901 272.0 84.0205 86.0 85.028503 259.0 89.024399 116.0 92.302299 100.0 96.959297 110.0 97.028603 369.0 99.007599 641.0 99.043999 119.0 101.023804 310.0 105.054703 186.0 109.0289 346.0 111.044197 115.0 113.023399 502.0 114.031403 220.0 115.039299 101.0 125.023201 140.0 126.032097 116.0 127.0401 111.0 128.011597 93.0 139.039597 120.0 143.033905 561.0 172.073303 205.0 218.485596 569.0 303.148193 115.0 661.331909 654.0 662.335022 157.0 719.339783 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340984 PEPMASS=367.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 86.0378 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340984 SCANS=19445 57.033501 119.0 59.012798 246.0 71.012703 207.0 72.992203 370.0 73.028503 141.0 75.007797 191.0 80.964104 280.0 85.028397 515.0 87.007797 236.0 95.012802 212.0 99.007599 200.0 100.039299 102.0 101.023499 150.0 111.007797 100.0 111.044197 99.0 112.039497 173.0 113.023499 304.0 121.064796 116.0 124.039497 123.0 125.023697 103.0 136.076004 95.0 137.059998 120.0 138.055206 125.0 140.0345 99.0 148.076599 96.0 161.096298 98.0 173.096802 128.0 175.075607 120.0 177.076294 148.0 191.1073 114.0 192.102402 114.0 210.4888 143.0 210.499298 193.0 217.123703 98.0 218.117798 115.0 235.097305 123.0 262.108002 110.0 278.103088 124.0 322.094391 147.0 323.077606 152.0 323.113098 169.0 324.109497 129.0 325.092987 168.0 366.085907 243.0 366.123505 241.0 366.155792 96.0 367.065094 365.0 367.100311 999.0 367.126801 99.0 367.1427 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340985 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E12:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340985 SCANS=19446 57.033901 388.0 57.362598 153.0 58.364899 168.0 59.0131 999.0 61.0289 186.0 63.625198 156.0 73.028999 182.0 76.734001 176.0 83.049896 328.0 85.0289 350.0 87.044899 318.0 95.050201 245.0 97.029404 361.0 99.044899 417.0 115.039902 378.0 125.060997 466.0 149.082199 211.0 151.111496 234.0 178.881104 211.0 234.3573 202.0 257.102905 358.0 257.141205 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340986 PEPMASS=459.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 308.0482 Da; putative annotation: N/A; putative formula: C11H17O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340986 SCANS=19447 54.6684 26.0 55.104099 21.0 58.005299 30.0 59.013199 221.0 71.013397 309.0 72.992401 44.0 73.029099 37.0 85.029297 32.0 86.129898 22.0 87.008499 51.0 89.0242 279.0 101.024399 207.0 112.016098 32.0 113.024399 127.0 119.034897 147.0 130.034195 28.0 133.050598 314.0 173.042801 84.0 215.057404 32.0 243.654404 30.0 295.103302 999.0 317.084808 579.0 377.107788 141.0 399.087708 160.0 459.323303 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340987 PEPMASS=565.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 388.2614 Da; putative annotation: N/A; putative formula: C24H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340987 SCANS=19448 57.033501 314.0 59.012901 368.0 61.987099 170.0 68.9944 108.0 69.033302 197.0 71.012703 260.0 71.049103 122.0 72.991898 323.0 73.028397 191.0 75.007599 194.0 83.049202 142.0 85.028603 450.0 87.0075 295.0 87.043999 256.0 95.012802 164.0 97.028297 239.0 97.065002 105.0 99.007698 393.0 99.043999 173.0 101.023201 120.0 109.028198 113.0 109.064102 143.0 112.984398 218.0 113.023201 329.0 119.049004 177.0 121.028603 143.0 121.064697 107.0 123.043701 115.0 123.080803 184.0 125.059196 150.0 125.0961 127.0 137.059906 111.0 139.075699 104.0 141.0186 656.0 149.096298 104.0 153.090698 135.0 159.029297 129.0 163.039001 180.0 177.054901 102.0 191.0345 108.0 217.822601 450.0 303.278687 130.0 351.217407 100.0 367.213287 119.0 405.264313 450.0 406.265411 172.0 498.289886 999.0 499.29071 303.0 500.290588 106.0 565.315491 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340988 PEPMASS=165.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 27.9954 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I48:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340988 SCANS=19449 67.031097 198.0 77.042397 319.0 79.959999 325.0 121.036797 999.0 137.081299 213.0 165.019501 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340989 PEPMASS=627.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 434.2573 Da; putative annotation: N/A; putative formula: C20H34N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:6738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340989 SCANS=19450 59.012199 16.0 61.986698 17.0 69.702698 13.0 71.0121 39.0 89.022903 27.0 101.022797 36.0 113.022797 21.0 117.032997 18.0 119.033798 13.0 134.035904 252.0 149.059494 55.0 160.015198 252.0 175.038803 988.0 193.049606 999.0 235.060104 31.0 289.201904 13.0 627.302612 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340990 PEPMASS=1021.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 696.3378 Da; putative annotation: N/A; putative formula: C36H58O7P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200511_neg_2:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340990 SCANS=19451 80.9636 13.0 183.011902 11.0 325.184204 999.0 326.18811 11.0 673.358826 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340991 PEPMASS=685.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 344.1211 Da; putative annotation: N/A; putative formula: C16H25O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340991 SCANS=19452 59.012501 642.0 60.0158 22.0 61.9869 123.0 65.903801 43.0 65.905602 299.0 71.012398 28.0 78.957603 33.0 84.989098 33.0 89.022797 138.0 96.920502 46.0 101.023003 42.0 113.022797 76.0 115.038696 48.0 118.9683 79.0 119.0336 147.0 121.028 337.0 143.034103 39.0 152.994293 91.0 161.0439 28.0 162.047897 24.0 171.101807 33.0 179.054703 304.0 180.058701 72.0 181.059799 25.0 195.138199 24.0 221.118301 43.0 227.200897 23.0 253.217896 186.0 255.231995 189.0 260.927795 25.0 279.232208 122.0 281.248108 269.0 282.252686 39.0 283.24939 23.0 283.265411 391.0 284.267609 179.0 299.200897 33.0 303.232086 44.0 339.201111 40.0 341.108398 999.0 342.111511 570.0 343.112915 915.0 343.221405 100.0 381.232605 34.0 405.223206 455.0 595.115295 138.0 599.28479 26.0 606.516113 23.0 633.487915 25.0 685.526978 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340992 PEPMASS=177.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 24.9953 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060073:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340992 SCANS=19453 50.6642 44.0 52.497398 44.0 53.424599 43.0 58.436401 48.0 58.437599 42.0 58.440701 42.0 58.4482 77.0 58.4515 83.0 72.434196 41.0 76.4627 42.0 78.661903 40.0 81.417603 43.0 82.348801 41.0 87.760597 40.0 88.145302 42.0 90.446098 41.0 92.294601 43.0 99.121597 40.0 100.074997 44.0 107.149696 42.0 108.133698 44.0 116.400902 47.0 121.055298 40.0 121.713699 41.0 131.3918 54.0 131.445099 71.0 131.452499 58.0 131.469406 58.0 131.482697 153.0 131.488297 77.0 131.497406 149.0 131.502701 213.0 131.510101 83.0 131.523804 62.0 131.531998 101.0 131.5448 72.0 132.045502 51.0 134.061005 999.0 144.681198 41.0 148.040207 652.0 148.548996 42.0 149.043503 74.0 149.071701 92.0 157.513794 40.0 158.925201 279.0 160.039993 362.0 161.048004 229.0 165.791702 49.0 173.034698 88.0 176.729599 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340993 PEPMASS=1146.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 967.5906 Da; putative annotation: N/A; putative formula: C62H85N3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340993 SCANS=19454 59.014099 529.0 61.0793 263.0 71.014297 750.0 77.542 263.0 83.014603 267.0 83.436501 263.0 89.025002 657.0 98.460503 256.0 101.025299 568.0 104.067398 234.0 105.468002 273.0 113.0252 608.0 127.131699 240.0 128.428207 254.0 144.337402 262.0 161.046997 295.0 179.057495 401.0 203.056 292.0 277.217804 999.0 278.221893 670.0 357.211212 270.0 370.6203 283.0 394.323914 294.0 397.13559 272.0 399.147705 243.0 459.724304 288.0 542.183472 392.0 543.183105 391.0 560.195496 580.0 561.196411 678.0 690.726318 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340994 PEPMASS=737.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 234.077 Da; putative annotation: N/A; putative formula: C8H15N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340994 SCANS=19455 59.015202 15.0 71.012901 48.0 73.029099 28.0 97.030296 72.0 101.026001 95.0 113.021599 13.0 125.025299 57.0 143.035599 66.0 160.027893 16.0 161.046204 295.0 179.055298 486.0 221.067001 289.0 263.076813 151.0 305.090088 33.0 323.092896 213.0 323.1073 125.0 341.107208 365.0 383.120514 402.0 420.185394 26.0 434.140015 204.0 443.127411 116.0 467.139893 154.0 467.153992 27.0 485.153107 313.0 503.15979 71.0 515.14209 29.0 515.160889 169.0 545.172119 465.0 546.166687 74.0 587.196411 31.0 596.189087 494.0 596.689575 62.0 605.199524 47.0 617.194885 16.0 647.19397 378.0 665.206787 126.0 665.224426 33.0 677.215027 999.0 677.256104 58.0 677.722229 193.0 677.741577 49.0 698.21521 33.0 702.306824 67.0 707.221619 534.0 707.270081 50.0 737.242676 305.0 737.275574 86.0 737.311829 34.0 737.336609 51.0 737.371582 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340995 PEPMASS=441.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 148.0516 Da; putative annotation: N/A; putative formula: C3H9N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:5437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340995 SCANS=19456 109.041 83.0 112.038101 16.0 127.051598 267.0 147.045303 34.0 164.070694 21.0 164.834106 11.0 214.0867 18.0 231.112503 25.0 275.103912 999.0 353.220215 10.0 397.207214 65.0 441.235687 62.0 441.258087 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340996 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 4.3762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S077:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340996 SCANS=19457 109.014397 155.0 124.037399 248.0 167.021393 96.0 205.069 106.0 326.103088 804.0 327.116791 999.0 328.05011 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340997 PEPMASS=1030.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 851.7372 Da; putative annotation: N/A; putative formula: C55H97NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:6238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340997 SCANS=19458 77.636002 119.0 85.028702 209.0 85.8386 119.0 87.007896 138.0 89.023598 950.0 97.0289 136.0 101.023499 999.0 113.023598 818.0 119.034203 430.0 131.034393 163.0 143.033798 328.0 161.044693 249.0 179.055893 199.0 215.746399 153.0 215.766602 179.0 305.052185 244.0 306.549286 116.0 331.442902 129.0 660.629211 357.0 1029.434204 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340998 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 145.0447 Da; putative annotation: N/A; putative formula: C9H8NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_172_EF12-RtExud-NH4NO3-Nfree-w5-12h_2__200:scan:4563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340998 SCANS=19459 51.793201 33.0 57.0336 465.0 58.0369 173.0 59.012901 718.0 60.016102 60.0 71.013 371.0 72.016197 78.0 73.028503 69.0 83.013298 52.0 89.023804 412.0 90.0271 44.0 99.044899 344.0 100.048103 269.0 100.475403 38.0 101.023804 384.0 102.027397 179.0 113.024002 252.0 114.027496 101.0 119.0345 167.0 120.811302 47.0 123.044899 49.0 124.047997 55.0 125.023598 53.0 138.286606 49.0 141.055603 46.0 144.037994 57.0 161.044907 999.0 162.048401 968.0 163.155594 47.0 179.055496 233.0 180.059006 251.0 227.349106 41.0 234.071106 57.0 258.430695 50.0 263.076904 44.0 264.0802 383.0 324.099792 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017340999 PEPMASS=283.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 115.0638 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:7528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017340999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017340999 SCANS=19460 114.058296 639.0 124.075203 999.0 129.090195 97.0 137.026794 400.0 168.0569 332.0 168.066696 997.0 265.103912 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341000 PEPMASS=205.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341000 SCANS=19461 41.003101 94.0 43.018799 72.0 44.9981 14.0 57.0345 30.0 58.0061 15.0 59.013699 797.0 59.015598 30.0 61.9883 17.0 69.0345 71.0 71.013702 392.0 71.050102 311.0 72.993103 13.0 73.029404 428.0 75.008797 20.0 80.965202 15.0 81.0345 40.0 81.0709 13.0 83.050102 153.0 85.029404 28.0 87.008698 15.0 87.045097 55.0 89.024399 21.0 97.029404 76.0 97.065804 28.0 99.042 13.0 99.044998 175.0 99.081299 21.0 101.0243 12.0 101.060699 62.0 113.024399 35.0 113.060699 11.0 115.039902 416.0 115.076302 44.0 117.018997 11.0 125.024399 13.0 125.056 18.0 125.060699 272.0 127.040001 99.0 131.034897 23.0 141.055801 11.0 143.035095 11.0 143.071304 184.0 145.050507 999.0 151.039993 46.0 161.081802 35.0 161.089096 11.0 169.050598 274.0 187.061203 372.0 205.035202 13.0 205.071793 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341001 PEPMASS=351.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 174.08 Da; putative annotation: N/A; putative formula: C3H10N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341001 SCANS=19462 57.0336 166.0 59.012798 436.0 69.033401 93.0 71.012901 210.0 72.992203 225.0 73.028702 275.0 75.007698 228.0 80.111099 71.0 83.012604 84.0 83.049004 73.0 85.028503 236.0 87.007797 195.0 87.044197 87.0 89.0233 135.0 97.028397 148.0 99.008102 68.0 99.0438 148.0 101.023598 195.0 110.023598 81.0 111.044197 104.0 112.039001 84.0 113.0233 250.0 121.064796 68.0 123.044296 71.0 124.039398 115.0 125.023598 69.0 125.059898 121.0 127.039497 91.0 131.034393 69.0 137.059494 62.0 137.953506 61.0 138.055099 113.0 143.070297 83.0 145.049805 98.0 177.092697 62.0 191.091705 387.0 197.795105 67.0 201.091095 64.0 219.843903 395.0 245.1241 77.0 289.117401 136.0 305.116486 105.0 307.090607 77.0 307.127808 233.0 315.148895 145.0 333.109894 115.0 333.154388 198.0 351.069794 125.0 351.116486 999.0 351.165802 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341002 PEPMASS=336.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 175.8136 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep1:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341002 SCANS=19463 59.013302 512.0 71.013298 425.0 72.9925 193.0 73.0289 262.0 75.008202 154.0 78.958397 169.0 80.9645 114.0 81.033897 77.0 83.0131 95.0 85.028702 463.0 87.008003 999.0 87.044403 103.0 89.023697 186.0 96.959099 78.0 96.968697 86.0 97.028603 133.0 98.060204 72.0 99.007797 140.0 99.044197 110.0 100.039398 83.0 101.023499 258.0 102.947899 263.0 103.0028 138.0 111.008003 78.0 111.044403 96.0 113.023598 473.0 115.002899 177.0 117.018501 98.0 125.023598 106.0 127.039299 122.0 129.0186 228.0 143.034195 233.0 146.937897 328.0 161.044907 154.0 162.8927 234.0 170.044998 101.0 175.023895 96.0 189.039398 72.0 190.927505 88.0 191.054993 197.0 248.112396 83.0 291.106812 240.0 293.112915 95.0 299.042603 89.0 308.949799 93.0 336.127106 125.0 337.01651 315.0 337.0755 651.0 337.111511 563.0 337.148712 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341003 PEPMASS=395.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 54.0079 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341003 SCANS=19464 54.3713 134.0 54.576 177.0 59.0121 999.0 59.073002 136.0 62.587101 128.0 71.012299 312.0 79.850197 164.0 89.022797 342.0 93.071899 159.0 96.801903 164.0 113.023102 231.0 117.915001 171.0 124.707603 194.0 157.846405 181.0 173.497696 176.0 177.117096 182.0 204.1716 182.0 309.008087 205.0 313.113098 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341004 PEPMASS=371.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 178.0246 Da; putative annotation: N/A; putative formula: C13H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341004 SCANS=19465 51.703201 88.0 51.7061 93.0 57.654099 87.0 59.0126 507.0 64.554199 78.0 71.012398 301.0 71.048698 148.0 72.9916 230.0 75.007301 173.0 85.028099 725.0 85.963303 126.0 87.007301 358.0 95.012398 224.0 96.264099 97.0 99.007599 289.0 103.002296 154.0 106.425003 98.0 113.023102 763.0 117.018204 136.0 125.023598 129.0 126.986801 150.0 127.0392 201.0 151.075394 133.0 161.105301 94.0 162.031296 113.0 165.054794 182.0 167.019196 598.0 167.032303 116.0 177.055298 345.0 180.028305 262.0 193.034805 803.0 195.029999 281.0 195.051697 999.0 195.066605 323.0 220.388 97.0 242.9991 134.0 287.107391 105.0 303.071411 161.0 325.048798 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341005 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 288.1208 Da; putative annotation: N/A; putative formula: C13H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341005 SCANS=19466 50.985699 88.0 57.033199 136.0 59.012501 999.0 60.023399 91.0 69.580002 171.0 69.584099 326.0 71.012497 859.0 72.991798 138.0 73.028198 142.0 75.0075 153.0 85.028099 305.0 87.007401 104.0 89.023399 304.0 96.778999 227.0 101.023201 124.0 109.064598 150.0 121.064697 247.0 127.869202 96.0 151.074905 225.0 155.070099 139.0 156.481506 108.0 169.086502 117.0 183.065002 108.0 193.084198 115.0 205.742905 112.0 225.599792 107.0 246.992905 91.0 283.119385 376.0 327.110413 187.0 347.134399 140.0 347.992188 108.0 348.759491 96.0 359.094788 106.0 359.1362 179.0 377.102386 603.0 377.145386 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341006 PEPMASS=387.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341006 SCANS=19467 55.1157 41.0 59.012501 118.0 66.288803 42.0 109.027901 218.0 125.023102 60.0 136.014999 67.0 137.022903 56.0 147.043701 97.0 151.038696 93.0 152.0103 87.0 157.983795 56.0 161.022903 65.0 162.030701 82.0 173.022995 79.0 174.030502 50.0 175.038696 219.0 176.046097 92.0 185.059204 50.0 191.070801 68.0 192.718903 48.0 210.896698 50.0 227.070496 89.0 237.055603 109.0 265.0495 72.0 283.060791 344.0 298.085114 134.0 313.108398 302.0 328.094788 204.0 343.118011 999.0 369.098511 60.0 377.503204 49.0 382.568909 45.0 385.82489 51.0 387.108887 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341007 PEPMASS=597.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 338.282 Da; putative annotation: N/A; putative formula: C21H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:7552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341007 SCANS=19468 61.986698 15.0 78.957603 326.0 96.9683 101.0 152.994797 672.0 223.001404 22.0 240.986404 16.0 241.011398 421.0 242.016098 12.0 259.022186 10.0 281.248413 999.0 282.251495 50.0 315.048492 112.0 417.241302 30.0 597.305176 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341008 PEPMASS=420.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU048453 PharmaGSID_48505|5-(2-chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341008 SCANS=19469 54.701302 13.0 61.267899 12.0 63.3881 12.0 63.722301 14.0 63.840401 13.0 73.009804 15.0 80.475098 17.0 88.4702 14.0 90.489998 13.0 96.384598 14.0 98.909103 14.0 125.807404 14.0 126.185402 16.0 133.860199 14.0 147.020203 36.0 148.889297 14.0 173.214096 15.0 177.110107 14.0 210.316101 15.0 212.898499 18.0 216.056793 16.0 216.097198 14.0 226.037201 14.0 229.064896 16.0 241.060699 23.0 243.056793 14.0 244.0513 49.0 245.059097 47.0 248.071396 15.0 257.071808 59.0 258.054688 18.0 258.092194 22.0 265.040985 17.0 267.973114 17.0 270.090393 27.0 271.062195 17.0 276.065491 24.0 279.03299 98.0 280.027802 16.0 284.023285 35.0 285.078003 205.0 286.08551 20.0 293.048798 23.0 296.022888 52.0 297.043488 79.0 315.076508 23.0 316.08429 23.0 352.060486 999.0 409.414001 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341009 PEPMASS=590.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 411.1385 Da; putative annotation: N/A; putative formula: C16H29NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341009 SCANS=19470 83.013496 148.0 85.029099 36.0 87.008301 40.0 89.024101 329.0 95.013702 40.0 97.029503 34.0 100.040298 47.0 101.0243 379.0 112.040497 32.0 113.024597 285.0 115.039902 10.0 119.035004 209.0 125.024399 26.0 128.035202 12.0 131.035095 103.0 140.035507 15.0 142.050995 359.0 143.035294 102.0 146.046097 14.0 154.0513 73.0 161.0457 296.0 179.056305 999.0 202.072403 120.0 220.082901 47.0 221.066696 251.0 262.093292 83.0 263.077606 32.0 341.109985 17.0 383.120911 36.0 424.146301 679.0 425.129608 72.0 466.154114 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341010 PEPMASS=1018.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 849.6857 Da; putative annotation: N/A; putative formula: C55H87N5O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_08:scan:29935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341010 SCANS=19471 151.038101 936.0 269.129395 999.0 972.736877 722.0 972.741882 595.0 972.741882 832.0 973.683594 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341011 PEPMASS=445.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0428 Da; putative annotation: MEGLUTOL CollisionEnergy:205060; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341011 SCANS=19472 57.033901 801.0 59.013199 216.0 71.013 146.0 73.029198 67.0 83.013496 28.0 85.028801 81.0 87.008202 13.0 89.0242 11.0 95.013397 20.0 97.029404 13.0 99.009201 28.0 99.0448 917.0 101.024399 208.0 109.029404 22.0 111.0084 19.0 112.985802 34.0 113.024498 76.0 121.029297 27.0 123.009598 139.0 123.045799 30.0 124.017197 606.0 124.026398 12.0 125.024101 417.0 138.032898 231.0 139.039902 999.0 143.035095 11.0 149.024094 11.0 150.031799 34.0 151.040894 12.0 159.029999 11.0 161.046097 145.0 163.0401 10.0 165.056595 71.0 181.051407 13.0 203.055405 13.0 206.094299 22.0 283.082489 284.0 301.093506 72.0 343.103912 20.0 345.205414 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341012 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 86.0368 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341012 SCANS=19473 71.013 84.0 82.849503 59.0 85.028801 99.0 89.023598 142.0 101.0233 234.0 103.039001 999.0 112.984901 95.0 113.023201 209.0 116.087196 64.0 119.034103 61.0 143.035095 86.0 145.048401 88.0 173.545197 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341013 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of D-Galacturonic acid (delta mass: 202.0628 Da; putative annotation: ""5,7-Dihydroxy-2,6,8-trimethylchromone""; putative formula: C12H10O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341013 SCANS=19474 59.012501 146.0 71.012497 137.0 72.991798 58.0 75.007202 47.0 85.028198 166.0 89.023102 47.0 90.009903 30.0 91.435699 30.0 92.857399 34.0 95.012497 32.0 97.028099 40.0 99.007301 68.0 108.001404 28.0 113.023201 156.0 115.002701 42.0 154.995895 36.0 175.039093 62.0 175.078293 31.0 177.054993 53.0 189.965698 38.0 201.054398 42.0 219.064606 999.0 264.987701 35.0 271.594788 35.0 303.473206 38.0 308.316589 35.0 395.095093 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341014 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0361 Da; putative annotation: 2-Acetylresorcinol; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341014 SCANS=19475 59.012299 68.0 61.986801 24.0 71.012299 155.0 72.991798 24.0 73.028 42.0 82.729401 19.0 85.027901 72.0 87.007004 28.0 89.022903 98.0 91.798302 53.0 95.012398 27.0 97.028198 24.0 101.022797 129.0 109.027802 45.0 113.023102 226.0 121.7024 20.0 123.0439 65.0 135.0439 160.0 137.0233 55.0 143.033707 20.0 146.934799 17.0 147.722595 22.0 149.023193 39.0 150.031006 71.0 151.025894 19.0 151.038803 999.0 151.051102 45.0 161.022903 99.0 161.044601 23.0 181.250198 19.0 190.062195 24.0 193.050003 68.0 223.060501 46.0 235.060501 48.0 253.071503 384.0 253.096802 35.0 295.082306 89.0 313.093506 98.0 355.103912 83.0 410.699402 21.0 415.1297 25.0 429.936798 19.0 475.144287 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341015 PEPMASS=409.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 196.119 Da; putative annotation: Pro-Val; putative formula: C10H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341015 SCANS=19476 134.101501 17.0 141.107193 18.0 152.108002 18.0 152.993805 41.0 153.061798 18.0 153.076904 18.0 155.120193 37.0 169.132996 171.0 188.971207 15.0 195.113403 85.0 213.122192 593.0 226.151703 42.0 226.158005 17.0 268.202087 72.0 270.148407 98.0 409.245697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341016 PEPMASS=385.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 206.0584 Da; putative annotation: 3,5-Dimethoxy-4-hydroxycinnamic acid; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341016 SCANS=19477 53.867298 95.0 71.012497 188.0 87.358498 117.0 99.9244 140.0 149.023407 175.0 154.326599 114.0 164.047195 336.0 168.409103 120.0 173.543793 160.0 179.070694 235.0 190.026199 437.0 205.049103 628.0 206.858704 148.0 208.037796 187.0 213.533707 118.0 221.082199 239.0 223.060806 999.0 265.071991 675.0 287.685211 141.0 295.082611 322.0 325.092712 602.0 325.556396 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341017 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 168.1156 Da; putative annotation: 10-Hydroxy-2-decenoic acid; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341017 SCANS=19478 55.920898 155.0 59.012501 416.0 67.922997 131.0 68.553398 131.0 71.012497 259.0 72.991798 385.0 85.028 794.0 89.388702 160.0 95.012604 255.0 99.007401 311.0 99.058296 140.0 113.023003 637.0 130.037399 152.0 139.111404 504.0 150.6884 165.0 150.743103 159.0 167.106903 779.0 185.117401 999.0 242.465393 162.0 318.950989 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341018 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341018 SCANS=19479 59.013199 171.0 60.992298 147.0 61.9841 147.0 71.007401 171.0 73.022903 171.0 75.600899 147.0 83.019699 147.0 89.023903 343.0 91.025398 147.0 94.008698 147.0 95.007401 147.0 97.020699 171.0 101.018799 999.0 102.478996 147.0 113.026299 343.0 119.032799 685.0 125.015602 147.0 141.007904 147.0 143.029404 343.0 149.046402 147.0 161.041901 856.0 177.038605 147.0 179.054504 856.0 181.074295 147.0 195.009399 147.0 197.034195 147.0 221.062805 685.0 234.046707 147.0 248.937698 147.0 251.061996 147.0 262.128601 147.0 263.066895 514.0 268.036591 147.0 269.026886 147.0 281.083496 343.0 282.109406 147.0 285.051208 147.0 287.071594 147.0 291.042786 147.0 324.941101 147.0 331.151886 147.0 349.086304 147.0 383.098694 147.0 385.120514 147.0 402.931793 147.0 422.979187 147.0 425.126587 147.0 437.116791 147.0 440.195709 147.0 441.133789 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341019 PEPMASS=533.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 340.1019 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341019 SCANS=19480 53.8755 104.0 58.781601 104.0 59.012402 406.0 61.9869 999.0 65.228897 108.0 71.012497 707.0 72.991501 182.0 75.007401 273.0 78.957497 718.0 85.028198 644.0 87.007401 399.0 89.023003 373.0 92.175499 159.0 92.915802 131.0 101.022797 260.0 111.321198 111.0 112.9842 158.0 113.023201 643.0 115.002296 458.0 119.033501 152.0 119.945999 135.0 146.965103 170.0 175.968094 174.0 191.945297 172.0 222.741196 128.0 254.184692 144.0 309.774109 143.0 341.109406 143.0 343.122498 135.0 357.104095 643.0 428.027405 248.0 469.738007 127.0 533.134705 986.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341020 PEPMASS=275.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Ser (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341020 SCANS=19481 50.1646 63.0 57.111599 79.0 65.323303 77.0 72.870796 83.0 74.024597 170.0 84.831902 71.0 129.103394 174.0 138.083603 87.0 141.103699 218.0 169.098297 154.0 173.092896 863.0 201.088501 366.0 203.103699 999.0 213.087402 194.0 231.100601 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341021 PEPMASS=817.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 656.3785 Da; putative annotation: N/A; putative formula: C35H52N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341021 SCANS=19482 67.871597 417.0 71.012497 308.0 84.859901 88.0 85.027802 148.0 85.659302 96.0 89.023102 89.0 100.593697 86.0 101.0233 304.0 113.023102 171.0 113.986504 92.0 134.601501 106.0 135.206894 94.0 161.044495 321.0 193.563797 81.0 225.792496 85.0 264.153687 87.0 463.305206 329.0 625.358093 257.0 771.421387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341022 PEPMASS=791.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 628.3259 Da; putative annotation: N/A; putative formula: C46H45P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341022 SCANS=19483 55.0173 13.0 58.1231 11.0 58.3009 11.0 59.012501 111.0 71.012497 154.0 73.028198 204.0 74.110298 11.0 80.338203 11.0 81.033096 12.0 83.012497 91.0 85.027901 16.0 87.007401 18.0 89.023003 65.0 95.012299 16.0 97.028297 162.0 101.023102 999.0 103.038803 75.0 110.531303 11.0 113.022797 42.0 115.038803 78.0 119.033501 28.0 125.023102 15.0 143.033905 214.0 145.0495 20.0 161.044601 967.0 163.060196 310.0 205.071198 106.0 230.690506 11.0 247.082108 390.0 248.819794 11.0 265.092804 126.0 325.113892 241.0 371.118896 24.0 398.483887 12.0 744.48053 15.0 791.38031 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341023 PEPMASS=563.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 413.9672 Da; putative annotation: N/A; putative formula: C10H10N2O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341023 SCANS=19484 50.445702 200.0 51.852299 215.0 54.747398 194.0 56.700001 253.0 59.013199 999.0 61.987801 467.0 63.821701 254.0 68.084602 263.0 71.013397 732.0 75.949699 252.0 76.030899 263.0 83.050003 325.0 85.029198 412.0 89.024002 416.0 91.914299 323.0 96.959999 372.0 98.955704 483.0 101.0243 522.0 104.021797 259.0 110.869598 226.0 113.072304 243.0 125.024597 337.0 131.035294 469.0 131.531998 252.0 169.014603 649.0 278.930908 309.0 332.216003 255.0 347.878693 345.0 356.970612 620.0 404.629211 277.0 422.096405 304.0 429.392487 281.0 520.650879 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341024 PEPMASS=539.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 376.1179 Da; putative annotation: N/A; putative formula: C20H26OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341024 SCANS=19485 53.057301 165.0 57.033501 347.0 59.012901 689.0 71.012802 326.0 72.992203 813.0 73.028397 999.0 75.007896 479.0 83.012901 271.0 85.028702 566.0 87.007797 661.0 87.044701 300.0 95.049698 248.0 97.028503 351.0 99.044197 265.0 101.023499 462.0 107.049004 210.0 109.028397 246.0 111.044098 333.0 113.023399 258.0 115.038803 261.0 115.9198 365.0 116.927597 471.0 121.065102 232.0 123.044197 314.0 123.080498 218.0 125.023804 189.0 126.903503 221.0 127.039497 295.0 137.059494 274.0 145.048492 210.0 147.081497 217.0 149.059402 200.0 151.076096 310.0 157.048203 162.0 165.055695 324.0 225.7668 340.0 225.788696 198.0 303.130493 218.0 472.516205 171.0 539.179688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341025 PEPMASS=561.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 392.0941 Da; putative annotation: N/A; putative formula: C19H22O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341025 SCANS=19486 74.590202 159.0 105.134003 263.0 122.0355 159.0 123.044998 444.0 125.0214 233.0 149.020706 181.0 150.036697 357.0 151.040802 999.0 155.100906 215.0 159.056595 263.0 161.033203 676.0 161.063507 164.0 162.063797 164.0 167.764801 185.0 177.018204 323.0 177.726807 263.0 197.068893 198.0 204.4104 177.0 222.098694 159.0 229.061096 202.0 241.046295 155.0 245.076797 245.0 245.165894 159.0 253.043198 181.0 271.110413 164.0 272.070312 194.0 273.053192 194.0 289.078705 452.0 290.09491 155.0 299.050903 164.0 300.056488 237.0 301.058289 233.0 362.110901 254.0 381.118103 177.0 391.075012 263.0 400.108093 198.0 430.870605 263.0 476.124115 159.0 483.100494 159.0 491.166199 289.0 497.113007 284.0 497.635315 194.0 527.127625 164.0 530.199829 207.0 537.170105 215.0 537.213318 159.0 543.155579 164.0 552.664429 211.0 553.208618 207.0 561.154114 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341026 PEPMASS=419.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 208.1099 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341026 SCANS=19487 54.340599 80.0 55.449402 75.0 55.783401 84.0 59.0131 942.0 60.250301 81.0 64.639099 82.0 65.562897 87.0 65.837097 91.0 69.324898 85.0 71.013199 407.0 80.382797 83.0 85.0289 124.0 89.024002 986.0 90.900902 82.0 91.301903 84.0 91.913498 97.0 101.024002 774.0 113.0243 345.0 116.928497 431.0 119.034798 451.0 119.429901 95.0 130.397598 92.0 131.035202 110.0 145.467804 100.0 151.441101 106.0 183.510605 100.0 193.123505 236.0 211.076508 526.0 215.477203 99.0 225.807602 123.0 277.586212 113.0 306.806488 101.0 327.910614 96.0 370.22229 106.0 373.187286 999.0 374.191315 179.0 403.471497 102.0 419.137695 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341027 PEPMASS=302.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 42.9855 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341027 SCANS=19488 58.028198 27.0 72.007202 23.0 74.023102 31.0 78.957497 228.0 79.955597 33.0 82.064598 199.0 96.007401 77.0 96.9589 41.0 96.967903 999.0 98.023201 128.0 98.9543 55.0 98.972198 52.0 110.023201 39.0 112.038399 29.0 113.033699 36.0 126.054199 223.0 128.033401 62.0 130.048996 26.0 135.029404 145.0 145.096405 279.0 151.024094 36.0 162.054398 144.0 181.096802 52.0 187.106903 815.0 188.034103 47.0 198.937897 43.0 199.107895 32.0 204.031693 243.0 206.044205 300.0 215.999893 40.0 223.071106 58.0 225.049393 22.0 225.086395 235.0 226.012695 26.0 232.006805 73.0 240.106201 39.0 240.134003 23.0 240.170395 27.0 241.979202 127.0 242.113007 30.0 259.0177 394.0 267.096893 519.0 284.088806 28.0 284.122314 164.0 285.106812 42.0 285.138306 24.0 286.001495 96.0 302.000092 34.0 302.134186 734.0 302.170502 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341028 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 212.0448 Da; putative annotation: N/A; putative formula: C6H13O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341028 SCANS=19489 59.013199 124.0 71.013298 77.0 74.0242 31.0 75.008202 88.0 78.958603 128.0 87.008301 44.0 88.040001 34.0 89.0214 34.0 89.024002 302.0 90.027496 26.0 96.9599 33.0 96.969398 272.0 101.0242 199.0 104.035202 251.0 105.019096 26.0 110.985199 207.0 113.024399 103.0 116.0354 53.0 118.051003 251.0 119.034897 107.0 130.050797 111.0 132.030197 32.0 136.917496 25.0 143.034698 46.0 146.045502 39.0 146.661697 24.0 147.029999 65.0 159.0298 30.0 160.0616 47.0 161.045395 56.0 165.033096 35.0 165.040298 999.0 166.043594 278.0 167.044693 92.0 168.943604 149.0 170.404999 25.0 170.953094 27.0 176.056396 99.0 176.935806 40.0 179.055893 240.0 190.072006 65.0 195.051102 141.0 214.048706 46.0 231.110107 56.0 234.064301 28.0 245.133499 24.0 266.088501 69.0 280.103699 45.0 341.108704 252.0 377.085785 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341029 PEPMASS=1351.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1190.8915 Da; putative annotation: N/A; putative formula: C82H110N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B1:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341029 SCANS=19490 69.5728 272.0 71.013802 486.0 73.029602 331.0 76.738899 247.0 83.543999 230.0 85.029999 323.0 87.0093 381.0 98.062103 257.0 101.024902 322.0 110.733498 220.0 111.444298 207.0 112.040604 291.0 113.024902 999.0 127.2341 247.0 156.471497 232.0 161.0466 551.0 829.408203 258.0 888.613403 304.0 1031.415894 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341030 PEPMASS=647.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.233 Da; putative annotation: N/A; putative formula: C21H34N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341030 SCANS=19491 55.018101 60.0 59.012901 194.0 59.0406 65.0 59.572498 56.0 66.042297 60.0 71.012802 213.0 72.812202 76.0 72.992104 65.0 73.028503 214.0 75.007401 80.0 79.017899 103.0 83.012802 252.0 85.028397 530.0 85.096298 55.0 87.007896 80.0 89.023499 401.0 95.012901 78.0 97.028503 155.0 99.007698 271.0 99.044197 98.0 100.779099 74.0 101.0233 191.0 101.030296 79.0 113.023499 999.0 114.031097 129.0 115.039101 106.0 117.054298 60.0 127.038902 114.0 129.018906 90.0 131.033493 88.0 131.071106 60.0 133.049698 264.0 137.023895 135.0 143.033997 304.0 157.050095 325.0 173.0457 76.0 183.040604 55.0 187.060394 70.0 195.274002 69.0 219.086899 104.0 221.410294 123.0 221.435104 135.0 263.113708 107.0 295.338989 60.0 314.740387 85.0 319.138306 63.0 335.41629 65.0 594.33313 69.0 647.27478 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341031 PEPMASS=379.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 158.9975 Da; putative annotation: N/A; putative formula: C7H2N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341031 SCANS=19492 57.033501 271.0 58.028702 174.0 59.012798 621.0 71.012703 358.0 72.992104 416.0 73.028397 181.0 74.023697 147.0 80.964104 229.0 83.012802 269.0 85.028397 290.0 86.023697 153.0 87.007896 430.0 89.023399 160.0 96.959 194.0 97.028397 192.0 99.007599 153.0 100.039497 999.0 101.0233 159.0 109.028397 141.0 110.023804 229.0 111.007797 144.0 111.044197 136.0 112.039398 815.0 113.023399 409.0 116.0345 121.0 124.039299 209.0 125.0233 121.0 126.055099 122.0 127.039001 177.0 128.034195 243.0 129.018402 142.0 133.064606 121.0 136.039703 145.0 138.054901 226.0 142.050293 165.0 154.050293 167.0 161.096298 161.0 163.075897 146.0 176.071396 133.0 177.054794 126.0 187.112 167.0 189.039795 173.0 189.091202 161.0 190.086594 121.0 202.071503 338.0 211.853607 198.0 227.103195 137.0 232.097595 152.0 250.107498 128.0 293.102814 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341032 PEPMASS=648.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 428.2897 Da; putative annotation: N/A; putative formula: C23H44N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:6832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341032 SCANS=19493 53.5681 15.0 59.0135 81.0 72.045303 54.0 79.073097 17.0 79.9571 18.0 89.0243 62.0 92.061501 24.0 96.960098 96.0 100.040298 215.0 101.0243 157.0 119.034798 274.0 142.051102 54.0 220.082108 21.0 279.615692 89.0 280.116089 40.0 280.623199 21.0 296.61499 21.0 303.109314 123.0 303.613098 37.0 427.285492 228.0 495.663696 24.0 525.255676 20.0 648.378113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341033 PEPMASS=533.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 340.1675 Da; putative annotation: N/A; putative formula: C21H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341033 SCANS=19494 51.681801 10.0 51.683998 32.0 59.013599 56.0 71.013802 66.0 71.049896 12.0 72.992897 37.0 75.008598 33.0 79.503098 10.0 83.145699 12.0 85.029297 125.0 89.0243 43.0 91.629204 11.0 92.061302 13.0 94.999001 10.0 95.013802 44.0 99.008598 46.0 101.024002 13.0 103.003601 66.0 113.016296 19.0 113.0243 469.0 115.003899 14.0 117.019402 16.0 129.019302 16.0 131.034805 24.0 133.014496 11.0 154.996506 25.0 157.013794 29.0 163.024796 16.0 175.024597 189.0 181.473999 10.0 193.035202 425.0 245.115997 105.0 252.560501 11.0 267.124512 25.0 289.105896 999.0 292.637787 12.0 313.181091 196.0 357.126007 26.0 357.170593 516.0 399.895996 12.0 456.223785 11.0 465.137909 590.0 465.248688 37.0 465.308685 67.0 475.2948 13.0 533.192688 58.0 533.299683 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341034 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 144.0578 Da; putative annotation: N/A; putative formula: C10H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341034 SCANS=19495 55.018101 150.0 57.0336 210.0 59.012901 446.0 71.012901 254.0 72.992104 596.0 73.028397 896.0 75.007797 452.0 81.0336 168.0 83.012901 234.0 85.028397 306.0 87.007896 498.0 87.044296 159.0 95.049797 179.0 97.028503 284.0 99.007896 178.0 99.044502 239.0 101.023697 354.0 109.0289 149.0 109.065498 151.0 111.008202 159.0 111.044502 321.0 113.023499 262.0 113.060097 184.0 115.039001 213.0 121.0644 176.0 125.022903 229.0 125.059601 182.0 127.039597 155.0 129.018204 174.0 135.0811 169.0 137.059799 223.0 139.039505 187.0 139.076401 196.0 149.059998 281.0 151.075897 172.0 153.055298 210.0 161.060501 215.0 163.076508 219.0 165.055801 176.0 175.075806 185.0 177.0914 207.0 179.070801 305.0 189.091293 165.0 191.071503 252.0 215.107895 191.0 219.937805 999.0 245.118103 156.0 303.161591 276.0 321.137299 162.0 485.206604 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341035 PEPMASS=723.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 562.2991 Da; putative annotation: N/A; putative formula: C33H38N8O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341035 SCANS=19496 55.043598 52.0 56.731998 50.0 59.012699 144.0 60.564899 50.0 63.742699 50.0 71.012604 159.0 73.028297 252.0 83.012703 85.0 84.700996 52.0 88.946198 58.0 97.028503 114.0 101.0233 999.0 103.658798 52.0 113.023399 90.0 113.365303 51.0 115.038803 94.0 143.0336 156.0 161.044403 272.0 163.060303 133.0 205.070404 111.0 247.081406 110.0 249.062897 53.0 303.032196 56.0 303.493103 126.0 303.515594 105.0 303.922089 55.0 334.801086 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341036 PEPMASS=693.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 514.3219 Da; putative annotation: N/A; putative formula: C32H43N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341036 SCANS=19497 59.012798 160.0 65.888397 69.0 69.052399 69.0 71.012802 132.0 89.023399 377.0 106.6632 73.0 113.0233 79.0 119.033997 130.0 121.065598 83.0 139.172195 82.0 161.045105 106.0 162.076294 162.0 163.953796 78.0 179.055298 999.0 186.391495 78.0 187.071899 130.0 217.996094 130.0 225.061401 353.0 285.92099 83.0 303.502411 142.0 366.979004 84.0 370.026215 85.0 372.895386 83.0 465.765411 89.0 590.384583 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341037 PEPMASS=250.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 69.0578 Da; putative annotation: N/A; putative formula: C4H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341037 SCANS=19498 53.015701 117.0 57.037701 125.0 59.013199 751.0 59.270302 122.0 66.222504 151.0 71.013298 448.0 73.028999 661.0 85.029099 312.0 86.060799 999.0 93.890404 145.0 98.2882 152.0 99.428703 132.0 131.388794 138.0 172.097794 299.0 200.251007 151.0 250.130295 724.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341038 PEPMASS=241.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 55.9855 Da; putative annotation: N/A; putative formula: CN2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341038 SCANS=19499 51.949001 19.0 59.012299 25.0 61.6562 20.0 61.674 23.0 61.986698 48.0 71.539001 20.0 82.028099 289.0 86.5625 23.0 90.925201 27.0 93.0429 21.0 94.028603 49.0 97.027901 42.0 98.595802 26.0 108.007599 40.0 109.039398 25.0 122.023003 41.0 124.026604 39.0 124.039001 208.0 125.034302 713.0 137.0345 265.0 139.050797 39.0 150.018906 33.0 165.580704 23.0 167.045105 999.0 167.059097 53.0 168.435699 23.0 179.045303 37.0 197.056396 307.0 241.046997 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341039 PEPMASS=290.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 115.0879 Da; putative annotation: N/A; putative formula: C3H9N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:3934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341039 SCANS=19500 59.012299 449.0 71.012299 49.0 74.023201 161.0 75.007202 181.0 76.978302 89.0 78.975403 39.0 85.027901 334.0 85.039299 35.0 86.031097 43.0 87.007004 46.0 87.054703 32.0 89.022797 35.0 95.0121 108.0 97.038803 41.0 99.007004 149.0 99.054497 140.0 103.001999 65.0 113.022697 932.0 114.026199 132.0 115.001503 36.0 117.017403 68.0 126.9991 167.0 129.017395 54.0 129.056702 34.0 130.064301 78.0 131.044296 376.0 141.015198 76.0 157.075394 47.0 157.929199 63.0 165.9552 31.0 175.022995 246.0 176.026001 53.0 189.955307 42.0 203.080597 43.0 205.970703 40.0 207.965805 176.0 216.112396 106.0 228.112106 97.0 229.859894 31.0 229.970505 38.0 244.104706 33.0 246.121399 42.0 253.010101 207.0 254.013199 106.0 255.007599 204.0 260.102386 999.0 261.106415 48.0 289.990814 155.0 290.112396 733.0 290.184998 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341040 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 121.9069 Da; putative annotation: N/A; putative formula: H-2N2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ63:scan:3856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341040 SCANS=19501 55.199402 206.0 55.199902 310.0 55.200401 358.0 55.200901 320.0 55.201401 211.0 63.944 234.0 63.944599 293.0 63.945202 252.0 66.732002 259.0 66.732597 312.0 66.733299 271.0 80.130798 239.0 80.131599 356.0 80.1325 371.0 80.1334 271.0 110.012199 181.0 110.013603 277.0 110.014999 324.0 110.016403 296.0 110.0177 209.0 115.637398 233.0 115.638802 309.0 115.640297 279.0 122.034798 245.0 122.0364 302.0 122.038002 270.0 143.9496 188.0 143.951706 311.0 143.953796 334.0 143.955902 243.0 149.126099 265.0 149.128296 324.0 149.130493 291.0 149.132599 187.0 175.936905 278.0 175.939697 440.0 175.942505 510.0 175.945297 439.0 175.948105 270.0 186.321594 285.0 186.324707 331.0 186.327698 258.0 187.935104 362.0 187.938202 697.0 187.941299 999.0 187.944397 843.0 187.947495 486.0 224.4841 270.0 224.488098 319.0 224.492096 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341041 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 140.0109 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341041 SCANS=19502 59.012501 486.0 68.9813 192.0 69.033096 222.0 70.413696 207.0 70.417 442.0 71.012299 316.0 75.322998 166.0 75.953201 169.0 76.897903 237.0 85.028099 394.0 89.022903 205.0 94.713203 182.0 111.007004 425.0 113.022903 340.0 118.472397 203.0 139.001999 999.0 167.094193 233.0 319.066589 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341042 PEPMASS=957.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 778.4479 Da; putative annotation: N/A; putative formula: C50H70O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_06-01:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341042 SCANS=19503 52.562698 210.0 53.2603 230.0 53.431801 219.0 59.0131 865.0 69.072701 221.0 71.013298 596.0 73.0289 268.0 85.029198 999.0 89.0243 739.0 91.7006 249.0 91.911697 311.0 91.9142 384.0 95.013901 274.0 99.009003 356.0 101.024399 716.0 112.985901 606.0 113.024498 465.0 114.634499 248.0 130.847397 236.0 131.035095 362.0 139.003693 302.0 161.045898 599.0 167.7789 232.0 179.056503 446.0 204.415207 318.0 211.874603 323.0 221.067001 392.0 244.961395 238.0 249.536804 242.0 498.270813 282.0 649.906372 269.0 752.673523 284.0 780.111328 265.0 880.524292 288.0 930.746582 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341043 PEPMASS=582.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:0 (delta mass: 45.0186 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D3_TS_B_Hilic_Neg:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341043 SCANS=19504 74.566002 29.0 80.258003 27.0 111.820099 31.0 120.662598 29.0 127.709999 32.0 156.191498 26.0 173.405106 339.0 174.955093 142.0 196.353302 27.0 208.500595 27.0 238.235397 33.0 242.942398 72.0 251.9431 30.0 253.014603 36.0 255.231598 926.0 280.262512 37.0 281.247192 221.0 299.257385 225.0 340.904694 33.0 347.443909 29.0 412.233795 28.0 480.647491 29.0 537.487793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341044 PEPMASS=957.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 808.4605 Da; putative annotation: N/A; putative formula: C41H64N10O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:10082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341044 SCANS=19505 71.013802 297.0 85.0299 346.0 89.024696 362.0 99.009399 278.0 101.025002 310.0 106.505302 411.0 113.024696 481.0 131.035294 234.0 152.022797 153.0 161.045898 354.0 221.067307 506.0 371.402313 174.0 610.626526 199.0 832.188293 205.0 957.509705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341045 PEPMASS=385.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 236.0257 Da; putative annotation: N/A; putative formula: C10H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:5903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341045 SCANS=19506 41.002201 285.0 59.011002 999.0 61.9907 285.0 73.030098 285.0 73.937202 285.0 85.029198 285.0 86.029999 285.0 89.018501 666.0 101.024399 666.0 104.352501 285.0 111.012199 285.0 113.017197 333.0 118.977501 285.0 120.032997 285.0 131.027496 999.0 138.062698 285.0 141.009399 285.0 148.993103 285.0 153.003006 333.0 154.061798 285.0 155.099701 285.0 161.039902 285.0 168.997498 285.0 178.030899 285.0 183.145096 285.0 187.082199 285.0 193.090607 285.0 213.029404 285.0 221.075104 666.0 222.047897 333.0 224.048096 285.0 227.045303 285.0 232.053299 285.0 243.049896 666.0 278.983002 285.0 281.062012 285.0 296.975311 285.0 303.036591 285.0 324.125397 285.0 345.098206 285.0 367.253296 285.0 385.095215 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341046 PEPMASS=779.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 630.503 Da; putative annotation: N/A; putative formula: C44H62N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341046 SCANS=19507 55.115799 22.0 59.012501 294.0 61.986698 138.0 62.7939 22.0 71.012604 212.0 78.957603 21.0 83.012703 49.0 85.027702 116.0 86.446899 25.0 86.619499 40.0 89.022499 48.0 90.819298 23.0 95.011597 34.0 101.023499 38.0 111.007202 37.0 113.023102 424.0 131.034103 292.0 146.968201 26.0 155.035202 34.0 171.007202 41.0 199.347595 26.0 202.565308 23.0 245.065308 59.0 270.009186 27.0 387.259705 31.0 389.269592 48.0 391.287415 207.0 473.36319 258.0 517.351624 60.0 605.405518 345.0 659.929626 29.0 719.433228 198.0 737.443787 87.0 779.54657 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341047 PEPMASS=187.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Cyano-4-fluoroindole (delta mass: 28.0178 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341047 SCANS=19508 59.013401 976.0 61.9888 667.0 117.036301 687.0 139.043106 999.0 139.056396 999.0 159.046204 801.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341048 PEPMASS=681.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341048 SCANS=19509 50.320801 140.0 51.0266 125.0 56.418201 136.0 59.0131 208.0 61.638699 155.0 67.618301 134.0 70.337997 127.0 70.602501 133.0 83.049698 325.0 86.629799 143.0 89.024101 287.0 91.912201 200.0 91.914597 213.0 112.985497 292.0 113.024399 227.0 114.561302 201.0 125.125504 159.0 189.091995 473.0 195.274597 162.0 205.050201 321.0 205.087097 186.0 206.057693 230.0 221.082199 427.0 223.061096 946.0 265.071503 999.0 295.081299 277.0 325.092407 236.0 327.123901 169.0 451.927094 201.0 595.405518 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341049 PEPMASS=311.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 178.0996 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A11:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341049 SCANS=19510 57.033901 229.0 59.013199 999.0 69.034103 115.0 71.013199 92.0 73.028999 170.0 81.034302 83.0 83.050003 196.0 85.029297 338.0 87.008499 75.0 87.0448 92.0 92.147499 66.0 97.029602 245.0 97.065804 188.0 99.045097 326.0 101.061096 72.0 109.066498 154.0 111.045303 159.0 112.169899 76.0 113.125702 71.0 115.040497 266.0 115.076599 105.0 117.0364 107.0 123.081398 95.0 125.024498 62.0 125.060997 278.0 125.097397 408.0 127.040398 113.0 127.077003 113.0 129.056198 85.0 137.060898 123.0 137.096893 72.0 139.077103 66.0 153.0923 93.0 163.1138 92.0 171.066299 82.0 181.123306 82.0 185.083206 90.0 187.0979 135.0 195.1035 86.0 216.672806 65.0 225.150497 217.0 241.108994 98.0 251.131104 121.0 251.168106 75.0 266.725403 63.0 269.138794 147.0 269.177307 235.0 271.118286 107.0 295.11969 91.0 295.154388 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341050 PEPMASS=258.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 89.9766 Da; putative annotation: N/A; putative formula: C4H-1N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341050 SCANS=19511 59.014301 852.0 60.017799 76.0 80.918098 235.0 88.0383 122.0 89.024597 277.0 102.984802 662.0 108.042603 203.0 122.060097 72.0 150.054703 999.0 154.066498 405.0 168.068802 930.0 212.014008 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341051 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S029:scan:8772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341051 SCANS=19512 118.029198 411.0 119.049202 59.0 134.058807 188.0 147.030701 362.0 162.059799 999.0 199.073196 77.0 204.062607 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341052 PEPMASS=958.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 617.6061 Da; putative annotation: N/A; putative formula: C40H79N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341052 SCANS=19513 83.013 53.0 85.028603 197.0 87.008003 109.0 89.023499 895.0 93.462502 46.0 95.012802 74.0 95.774902 44.0 101.023399 999.0 113.023399 684.0 119.033997 300.0 125.024498 50.0 131.034195 72.0 132.343399 52.0 134.807693 45.0 143.034103 216.0 161.044998 161.0 179.055405 213.0 221.065903 119.0 227.183197 55.0 305.019989 63.0 305.055206 106.0 353.34259 79.0 378.374207 152.0 634.613403 275.0 766.139709 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341053 PEPMASS=685.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 344.3511 Da; putative annotation: N/A; putative formula: C24H44N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341053 SCANS=19514 59.012402 636.0 61.9869 43.0 66.224602 203.0 71.012398 56.0 78.957603 52.0 87.661598 24.0 89.022797 180.0 89.652397 25.0 96.920898 112.0 101.023003 44.0 106.828003 26.0 113.0233 28.0 119.033401 177.0 121.027901 106.0 152.994293 113.0 161.0448 35.0 171.1017 30.0 179.055801 305.0 180.058701 59.0 195.138107 44.0 221.118301 39.0 227.200897 53.0 247.913101 28.0 253.217407 312.0 255.233704 294.0 279.232086 251.0 281.247894 428.0 282.252686 35.0 283.265686 312.0 284.267212 113.0 303.232086 44.0 325.183899 36.0 327.232086 39.0 341.108185 952.0 342.111389 587.0 343.112915 999.0 343.218292 136.0 357.188904 40.0 375.504791 27.0 381.232513 58.0 389.210297 49.0 391.551392 26.0 398.944397 30.0 403.260803 104.0 405.222809 660.0 417.240387 25.0 427.372314 25.0 508.3125 27.0 595.124878 117.0 597.694519 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341054 PEPMASS=266.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 41.8985 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097149_n:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341054 SCANS=19515 53.910801 80.0 55.564999 97.0 65.013 288.0 66.0084 210.0 80.781601 106.0 82.039703 231.0 83.023499 160.0 95.647697 106.0 101.820099 108.0 106.039803 999.0 107.035301 189.0 107.0429 180.0 120.055298 105.0 121.050697 246.0 131.034897 157.0 132.055695 229.0 133.894104 102.0 144.054901 131.0 145.051193 161.0 147.066803 185.0 156.055298 213.0 157.050995 305.0 159.065903 163.0 171.066803 182.0 172.061996 170.0 178.350906 107.0 178.991592 242.0 183.067703 159.0 185.082397 156.0 197.084 183.0 198.078506 200.0 200.091705 113.0 206.987793 340.0 216.9897 126.0 225.090805 366.0 226.993393 556.0 239.106796 143.0 247.000702 366.0 266.116394 180.0 266.987091 493.0 267.114288 188.0 267.140594 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341055 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 43.4371 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S025:scan:12169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341055 SCANS=19516 106.040901 139.0 108.044899 54.0 119.0495 442.0 121.028 26.0 127.050797 26.0 130.044693 99.0 131.050003 87.0 132.056793 80.0 133.069305 67.0 145.030899 63.0 146.0625 28.0 147.045898 253.0 148.078201 275.0 149.079605 43.0 174.058594 140.0 176.071198 999.0 177.077301 126.0 213.085297 102.0 213.115204 68.0 213.999893 51.0 215.004395 127.0 215.130798 34.0 217.029404 52.0 218.059494 236.0 219.379196 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341056 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 252.0848 Da; putative annotation: N/A; putative formula: C12H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-3-E186_IR002__326:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341056 SCANS=19517 59.012199 828.0 122.036003 33.0 146.035995 92.0 149.022903 85.0 150.031006 384.0 151.038605 35.0 161.059494 50.0 164.0466 137.0 165.054703 999.0 179.070404 166.0 180.041794 36.0 195.065506 250.0 297.114014 11.0 312.100891 70.0 327.123901 298.0 375.144714 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341057 PEPMASS=365.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 88.0527 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_95:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341057 SCANS=19518 149.176498 10.0 177.059204 12.0 187.069199 10.0 189.069504 13.0 201.049698 15.0 215.061798 30.0 217.158096 22.0 219.192902 13.0 227.130707 11.0 232.053299 22.0 233.188004 80.0 241.105606 11.0 245.145905 16.0 247.077393 14.0 249.175507 26.0 250.919098 10.0 259.113892 78.0 261.028809 13.0 262.963898 24.0 275.029388 22.0 276.216095 11.0 277.075592 231.0 284.994293 10.0 289.151215 34.0 291.103088 10.0 293.107697 30.0 302.230896 11.0 303.097198 193.0 319.069702 39.0 320.198303 50.0 321.149292 999.0 333.217987 51.0 337.192413 12.0 346.011505 30.0 347.115112 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341058 PEPMASS=342.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 163.0563 Da; putative annotation: N/A; putative formula: C8H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_H1_H6:scan:3594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341058 SCANS=19519 50.674702 91.0 54.716499 104.0 63.568802 82.0 71.013199 389.0 80.446404 101.0 84.366898 90.0 89.0242 999.0 90.027199 357.0 91.782097 96.0 101.024002 520.0 102.027397 227.0 114.027 112.0 118.188202 93.0 119.034302 343.0 120.037903 129.0 131.033997 97.0 131.847794 98.0 145.406097 105.0 150.139496 110.0 173.457901 910.0 179.056107 234.0 180.058899 236.0 221.065903 168.0 222.069397 326.0 238.243393 92.0 278.125397 147.0 292.68869 112.0 328.588287 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341059 PEPMASS=151.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 2.0144 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:11476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341059 SCANS=19520 59.012501 701.0 60.416599 280.0 65.997299 332.0 71.012497 999.0 80.539703 301.0 83.206596 231.0 89.023102 290.0 96.775497 549.0 96.781502 532.0 101.0233 480.0 108.936203 467.0 118.8983 986.0 124.955299 237.0 131.034393 251.0 136.014999 424.0 136.931 510.0 137.796707 231.0 151.059097 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341060 PEPMASS=437.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 244.1308 Da; putative annotation: 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341060 SCANS=19521 50.766998 63.0 56.460602 62.0 57.6959 71.0 59.013199 207.0 62.3027 62.0 70.184998 86.0 71.013298 271.0 72.992699 102.0 75.0084 179.0 76.429703 63.0 85.029198 294.0 86.238602 66.0 89.024101 131.0 91.912697 168.0 96.578102 76.0 99.008598 140.0 101.0242 107.0 106.684502 72.0 107.797798 82.0 113.024498 381.0 122.789902 74.0 125.024399 107.0 125.097298 999.0 129.025803 69.0 152.897293 69.0 163.040207 83.0 187.097504 912.0 188.101105 111.0 192.0634 74.0 245.742798 74.0 249.061203 199.0 254.533707 80.0 261.134308 210.0 267.431396 76.0 337.253387 90.0 345.97821 85.0 356.080414 81.0 367.385498 80.0 426.012512 80.0 432.055298 72.0 437.166107 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341061 PEPMASS=493.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 344.1475 Da; putative annotation: 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid; putative formula: C16H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341061 SCANS=19522 59.013199 611.0 59.016102 21.0 71.013 531.0 72.9925 15.0 73.028603 67.0 85.028801 58.0 85.214302 11.0 87.008301 26.0 89.019402 14.0 89.024101 999.0 89.0298 20.0 96.959702 69.0 101.0243 501.0 101.031097 17.0 111.821602 11.0 113.024399 148.0 119.034897 60.0 123.659103 11.0 125.728699 11.0 131.034897 396.0 149.044601 741.0 149.385498 11.0 161.025101 15.0 191.055603 164.0 210.138 11.0 211.100601 12.0 373.149689 17.0 493.194885 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341062 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 176.0692 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A5M_Neg_MS2_rep1:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341062 SCANS=19523 71.013298 805.0 72.9925 187.0 73.0289 451.0 75.008102 225.0 78.958504 129.0 80.9645 198.0 83.013199 171.0 85.028702 883.0 87.008003 293.0 89.023697 248.0 95.0131 97.0 96.959198 141.0 97.028503 172.0 99.007797 220.0 99.044296 131.0 101.023499 885.0 109.028702 117.0 111.008102 102.0 112.039497 105.0 113.023598 999.0 115.0392 237.0 119.034203 90.0 124.039597 117.0 125.023598 165.0 127.039299 260.0 131.034103 115.0 143.034302 113.0 145.050003 141.0 146.414505 92.0 146.422302 144.0 146.438507 246.0 146.446396 166.0 146.453903 91.0 149.096207 84.0 161.044907 188.0 175.076004 111.0 176.107193 104.0 177.075699 245.0 191.054993 202.0 193.070694 619.0 207.086197 194.0 220.097 131.0 264.086487 97.0 307.093903 85.0 323.133698 191.0 325.104095 156.0 369.042114 227.0 369.080414 313.0 369.099792 768.0 369.138214 867.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341063 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 130.0418 Da; putative annotation: Cinnamic acid; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341063 SCANS=19524 57.033199 71.0 59.012402 140.0 71.012398 72.0 72.991798 10.0 73.028 54.0 83.012398 16.0 85.027802 13.0 87.007401 11.0 89.022903 58.0 96.968498 13.0 99.043701 58.0 101.023003 94.0 109.028099 13.0 113.023102 45.0 113.059502 13.0 115.038597 13.0 119.033501 33.0 123.0438 35.0 125.023102 23.0 130.086395 17.0 141.054596 25.0 143.0336 16.0 147.044006 999.0 161.044403 109.0 175.096298 57.0 179.055603 40.0 230.122299 10.0 233.065704 13.0 263.0784 31.0 323.099091 36.0 327.0755 10.0 327.108307 59.0 369.120087 37.0 409.147003 11.0 421.751495 11.0 471.152496 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341064 PEPMASS=275.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 129.0028 Da; putative annotation: N/A; putative formula: H-1N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_A1-A12_NEG:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341064 SCANS=19525 88.222099 12.0 114.669098 12.0 118.065498 143.0 122.526299 11.0 128.049805 284.0 129.053604 13.0 131.0289 12.0 131.036804 127.0 132.894501 12.0 138.711899 13.0 144.038803 45.0 144.044601 999.0 145.048996 70.0 146.060196 249.0 146.534103 14.0 147.064407 14.0 161.577499 13.0 173.5186 44.0 173.527802 45.0 190.0513 57.0 208.751999 12.0 242.504303 14.0 252.474701 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341065 PEPMASS=377.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 216.2327 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341065 SCANS=19526 54.0214 19.0 54.070202 21.0 59.013599 143.0 62.925999 18.0 71.013603 145.0 73.029404 128.0 73.8498 22.0 78.675102 19.0 81.033897 23.0 83.013397 50.0 89.0243 301.0 92.0606 25.0 92.065201 27.0 97.029602 140.0 97.174004 20.0 101.0243 505.0 106.478798 22.0 113.0242 83.0 113.9851 20.0 115.039902 40.0 119.034798 74.0 125.025002 23.0 141.120193 21.0 143.034805 244.0 161.045303 999.0 174.124802 26.0 179.056 795.0 189.059006 22.0 213.539001 23.0 221.065903 33.0 237.405701 27.0 253.153107 25.0 263.078705 34.0 304.806305 24.0 341.109314 41.0 377.08551 850.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341066 PEPMASS=376.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:12104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341066 SCANS=19527 41.9986 99.0 58.030201 183.0 59.014301 217.0 64.098297 76.0 65.274597 76.0 70.224098 82.0 80.321198 75.0 96.009399 391.0 100.040703 107.0 111.056999 189.0 119.0261 219.0 137.036301 213.0 153.067993 231.0 155.046295 999.0 161.046707 103.0 168.028793 354.0 169.031403 156.0 179.046799 891.0 236.030899 86.0 238.083801 385.0 256.094391 342.0 299.090912 424.0 358.127899 266.0 376.02301 296.0 376.133087 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341067 PEPMASS=307.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 114.0481 Da; putative annotation: N/A; putative formula: C9H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341067 SCANS=19528 59.015099 467.0 71.014503 584.0 89.025002 511.0 99.0466 76.0 101.024498 267.0 113.023903 101.0 113.036797 283.0 115.021202 367.0 125.025299 340.0 133.059296 175.0 153.069107 188.0 156.994507 214.0 157.026505 95.0 157.033295 429.0 157.060699 238.0 157.123199 95.0 165.059494 342.0 165.068497 49.0 174.9935 50.0 175.043503 151.0 187.042007 416.0 217.053101 56.0 247.039993 329.0 247.057495 179.0 307.037109 200.0 307.050903 433.0 307.0961 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341068 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 298.1049 Da; putative annotation: N/A; putative formula: C9H23N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:9051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341068 SCANS=19529 59.0131 14.0 86.1791 11.0 91.0186 34.0 109.029404 143.0 110.032799 17.0 112.614601 11.0 112.985703 43.0 118.576401 10.0 125.0242 54.0 135.008698 698.0 136.011993 37.0 137.024399 37.0 149.024506 16.0 151.003494 51.0 152.006699 25.0 153.014297 16.0 153.019196 999.0 154.022598 87.0 161.024399 14.0 165.055405 23.0 169.014008 151.0 177.019394 45.0 186.088104 11.0 243.066101 123.0 244.069794 22.0 267.067596 17.0 275.019806 21.0 288.058899 17.0 297.061188 123.0 298.064911 24.0 300.999115 55.0 316.033112 14.0 316.5354 10.0 376.043213 18.0 384.94989 20.0 405.118805 152.0 406.121399 38.0 424.520813 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341069 PEPMASS=487.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 294.256 Da; putative annotation: N/A; putative formula: C19H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_D:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341069 SCANS=19530 52.1343 10.0 58.005299 19.0 59.013199 315.0 64.417397 13.0 71.013298 265.0 73.029198 91.0 75.008202 17.0 83.013397 26.0 85.029099 71.0 89.0242 103.0 95.013603 31.0 95.151001 13.0 101.0243 153.0 101.222099 11.0 101.790298 12.0 113.024498 391.0 119.035301 66.0 126.049202 12.0 143.035294 19.0 161.045898 45.0 257.229706 17.0 263.238586 28.0 265.252808 16.0 275.238312 30.0 279.233002 999.0 280.236694 83.0 293.248688 647.0 294.250702 21.0 302.983612 16.0 303.233887 61.0 321.243591 175.0 322.991791 25.0 333.242401 22.0 351.253815 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341070 PEPMASS=1089.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 748.4744 Da; putative annotation: N/A; putative formula: C42H68O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341070 SCANS=19531 73.029198 74.0 83.013199 91.0 85.028397 255.0 89.0354 61.0 97.171402 56.0 99.044701 589.0 101.024803 254.0 101.056198 67.0 111.049202 108.0 113.025398 509.0 115.034103 52.0 119.037003 99.0 120.254402 53.0 125.021797 154.0 131.037399 91.0 138.066803 55.0 141.016602 71.0 143.031998 133.0 158.808304 71.0 159.029694 152.0 161.044693 999.0 164.928894 65.0 167.037003 137.0 179.057205 354.0 197.048492 75.0 205.041504 60.0 221.065994 288.0 233.070602 107.0 245.064896 175.0 249.041397 54.0 263.075287 360.0 288.986206 74.0 306.984985 79.0 323.099091 365.0 406.759003 57.0 413.031097 57.0 437.977112 54.0 569.024475 63.0 639.339111 56.0 799.445801 100.0 881.50531 150.0 882.505676 56.0 943.487671 301.0 944.502014 85.0 961.494324 158.0 1031.804199 54.0 1043.400879 74.0 1043.546021 857.0 1044.543335 322.0 1045.549072 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341071 PEPMASS=277.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 188.0256 Da; putative annotation: N/A; putative formula: C6H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:4337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341071 SCANS=19532 58.0056 82.0 59.013 129.0 59.013199 248.0 59.013401 365.0 59.013599 337.0 59.013901 210.0 59.014099 92.0 71.012703 89.0 71.013 309.0 71.013298 643.0 71.013496 998.0 71.013802 999.0 71.014099 643.0 71.014397 308.0 71.014702 82.0 72.992599 128.0 72.992897 172.0 72.993202 140.0 72.9935 83.0 85.029404 110.0 85.029701 119.0 87.0084 83.0 87.008797 115.0 87.009201 95.0 89.023499 184.0 89.023903 395.0 89.0243 619.0 89.024696 627.0 89.025101 406.0 89.025497 199.0 101.023399 145.0 101.023903 267.0 101.024399 373.0 101.024803 316.0 101.025299 191.0 107.049896 106.0 107.0504 127.0 107.050903 89.0 113.023804 135.0 113.024399 170.0 113.024902 129.0 114.055496 150.0 114.056 210.0 114.056602 180.0 114.057198 108.0 118.051003 81.0 119.035004 85.0 149.045303 118.0 149.046204 124.0 149.047104 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341072 PEPMASS=497.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 316.071 Da; putative annotation: N/A; putative formula: C8H22N4OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341072 SCANS=19533 59.0131 106.0 71.013397 161.0 72.992798 168.0 85.029297 80.0 87.0084 201.0 89.0243 115.0 101.024498 406.0 103.039703 97.0 118.725601 75.0 136.154007 67.0 145.050598 77.0 163.061401 999.0 163.176895 101.0 265.092194 207.0 269.248291 371.0 377.007202 74.0 497.286285 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341073 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_EGC:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341073 SCANS=19534 57.0336 14.0 63.704102 12.0 82.378998 14.0 83.012703 33.0 93.033401 21.0 99.924698 29.0 107.048798 14.0 109.028198 75.0 109.139999 12.0 121.028603 15.0 123.007896 16.0 124.0159 57.0 125.023399 452.0 137.0112 33.0 137.023407 999.0 138.031799 19.0 147.044006 26.0 147.405197 12.0 149.023499 112.0 150.030899 83.0 151.039001 82.0 161.059906 26.0 163.039093 59.0 165.053894 23.0 166.025803 19.0 171.044495 15.0 173.022903 27.0 173.059097 19.0 185.060104 45.0 187.038498 23.0 188.046799 16.0 189.054703 102.0 191.034195 127.0 200.423706 11.0 203.070007 16.0 205.049896 51.0 207.065598 377.0 211.0401 22.0 213.055405 56.0 215.034103 35.0 217.012894 21.0 224.234497 24.0 229.050095 50.0 231.065308 61.0 233.044296 74.0 239.035599 15.0 247.061096 44.0 257.045105 145.0 263.21051 11.0 275.055695 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341074 PEPMASS=489.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.2774 Da; putative annotation: N/A; putative formula: C23H36O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_14-01:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341074 SCANS=19535 50.4114 93.0 51.806702 94.0 57.034 96.0 59.013302 208.0 63.279999 93.0 65.6707 111.0 67.128502 99.0 71.013397 257.0 71.049896 158.0 73.029099 347.0 80.842796 113.0 83.049896 159.0 85.029404 147.0 85.879799 101.0 87.008499 182.0 91.912399 263.0 91.915001 113.0 95.4972 116.0 96.960098 233.0 97.029503 263.0 99.045197 175.0 99.693901 118.0 101.024498 418.0 105.019402 175.0 112.985901 209.0 113.024597 525.0 113.594101 107.0 121.101601 104.0 124.077202 266.0 137.060898 113.0 139.1129 106.0 156.532196 112.0 160.077103 162.0 161.046097 402.0 163.063095 99.0 171.102997 192.0 187.900803 110.0 199.831497 112.0 200.145203 224.0 209.119202 121.0 211.134003 119.0 217.099701 152.0 258.790009 116.0 325.228394 165.0 329.233307 543.0 365.112091 173.0 419.042389 137.0 422.263092 130.0 489.246613 204.0 489.323792 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341075 PEPMASS=549.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 290.0694 Da; putative annotation: N/A; putative formula: C17H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341075 SCANS=19536 78.959503 11.0 96.969803 169.0 138.979294 17.0 168.992798 27.0 199.003403 144.0 229.015396 14.0 241.015503 12.0 253.011093 11.0 259.02359 235.0 288.128204 11.0 289.034912 999.0 549.066589 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341076 PEPMASS=811.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 552.5594 Da; putative annotation: N/A; putative formula: C35H72N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2li_neg:scan:9810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341076 SCANS=19537 61.668598 81.0 75.942101 94.0 76.745201 126.0 78.957901 999.0 96.968803 196.0 97.939697 95.0 115.361198 105.0 164.213394 96.0 168.913101 104.0 218.827606 110.0 241.010803 561.0 249.065201 132.0 258.842102 120.0 390.884094 120.0 435.333496 129.0 581.46759 758.0 623.473572 487.0 649.531677 148.0 691.541626 192.0 725.507996 344.0 743.513489 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341077 PEPMASS=526.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 144.0657 Da; putative annotation: N/A; putative formula: C4H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341077 SCANS=19538 71.013 287.0 87.008202 65.0 89.023499 489.0 101.023499 320.0 113.023499 127.0 115.720299 56.0 119.033897 212.0 131.259003 67.0 134.036499 175.0 135.0439 106.0 143.0345 69.0 146.036301 359.0 147.040695 195.0 149.059906 421.0 149.347702 60.0 150.063004 221.0 161.046906 87.0 161.059799 653.0 162.063095 392.0 164.046295 181.0 164.312393 54.0 165.054001 368.0 166.059296 252.0 167.069794 519.0 168.0737 281.0 173.540405 520.0 179.054703 260.0 179.070496 938.0 180.059097 122.0 180.0737 576.0 185.391998 56.0 222.085007 123.0 276.354706 61.0 316.124908 119.0 327.123688 306.0 328.125885 999.0 329.121613 122.0 330.126709 98.0 346.13501 108.0 383.132507 99.0 384.138397 78.0 508.190186 155.0 526.199402 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341078 PEPMASS=283.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 18.0078 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:3629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341078 SCANS=19539 59.0131 10.0 66.257797 12.0 78.9179 69.0 80.916199 22.0 96.959198 10.0 133.0289 14.0 155.034393 21.0 161.023804 21.0 163.039703 10.0 179.035004 17.0 189.019501 45.0 205.013794 117.0 207.0298 22.0 210.939697 19.0 215.164993 13.0 216.989105 34.0 218.274796 45.0 221.190796 15.0 222.939499 14.0 222.998505 14.0 233.009003 344.0 239.166397 16.0 239.201797 35.0 242.987106 14.0 254.985596 17.0 262.992798 12.0 265.003113 36.0 265.035492 999.0 265.180206 12.0 282.978302 73.0 283.046204 223.0 283.102509 12.0 283.135406 40.0 283.193604 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341079 PEPMASS=519.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 326.286 Da; putative annotation: N/A; putative formula: C18H38N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3054:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341079 SCANS=19540 87.146103 108.0 133.029999 105.0 134.034897 480.0 160.013199 262.0 193.045395 999.0 519.338379 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341080 PEPMASS=270.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 77.9485 Da; putative annotation: N/A; putative formula: H-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341080 SCANS=19541 67.512497 18.0 71.0429 19.0 73.6353 18.0 75.986099 21.0 82.424301 20.0 88.130302 20.0 93.033203 99.0 96.959 25.0 128.219894 19.0 137.023102 40.0 147.043594 40.0 149.023407 393.0 149.059601 371.0 163.039505 61.0 175.039001 70.0 178.045807 36.0 191.0345 43.0 193.013596 486.0 193.050095 999.0 193.067001 23.0 202.2733 22.0 219.901993 23.0 232.452698 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341081 PEPMASS=721.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 539.2371 Da; putative annotation: N/A; putative formula: C29H38N3O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341081 SCANS=19542 73.028198 17.0 78.957703 30.0 79.0541 16.0 87.0438 34.0 91.944702 32.0 97.064301 121.0 107.048897 21.0 109.015602 57.0 109.064301 25.0 111.079597 21.0 113.059303 83.0 114.617203 15.0 122.023499 18.0 123.031097 20.0 123.080002 118.0 124.039101 85.0 129.614502 20.0 135.031693 26.0 136.039398 23.0 137.096207 19.0 139.074997 333.0 139.084793 24.0 144.483398 15.0 152.069794 15.0 155.070496 18.0 162.055603 20.0 164.070496 999.0 181.073593 20.0 182.081406 246.0 183.065399 88.0 184.192902 16.0 187.148895 25.0 196.097397 92.0 201.0755 87.0 203.091705 18.0 205.1436 17.0 205.158493 82.0 234.933701 17.0 249.150101 48.0 270.112488 16.0 288.5784 19.0 299.149597 101.0 304.120697 61.0 442.958313 18.0 602.294922 48.0 634.326172 59.0 677.325317 42.0 689.433472 26.0 721.326904 34.0 721.453674 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341082 PEPMASS=735.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341082 SCANS=19543 101.022797 12.0 132.020294 76.0 134.035995 116.0 149.059494 22.0 160.015396 591.0 161.022797 12.0 175.039001 999.0 178.026306 17.0 193.049805 144.0 265.071594 10.0 337.093506 13.0 541.156677 20.0 559.167419 38.0 735.217773 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341083 PEPMASS=557.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 364.1228 Da; putative annotation: N/A; putative formula: C22H21O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341083 SCANS=19544 55.906799 10.0 62.408401 10.0 87.972504 12.0 106.038399 13.0 117.033501 23.0 130.012802 11.0 133.028198 14.0 134.036194 451.0 144.216095 13.0 148.955795 103.0 149.059799 110.0 160.015594 223.0 161.022995 26.0 174.955307 23.0 175.039307 979.0 178.026306 51.0 193.050003 999.0 200.156204 12.0 216.944199 108.0 259.426788 14.0 284.931793 79.0 342.654297 14.0 348.08609 40.0 360.741302 12.0 363.108002 101.0 523.959229 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341084 PEPMASS=513.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 320.2358 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:7077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341084 SCANS=19545 59.012402 745.0 62.388199 277.0 71.012497 428.0 72.340797 279.0 72.9916 296.0 75.0075 335.0 85.028297 683.0 85.332298 280.0 95.826897 324.0 104.110001 277.0 113.023003 346.0 130.511597 315.0 176.223907 317.0 190.690399 290.0 225.354797 300.0 235.076797 343.0 328.775696 400.0 337.238892 957.0 416.788696 324.0 499.049805 360.0 513.270081 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341085 PEPMASS=352.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 177.0791 Da; putative annotation: N/A; putative formula: C10H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341085 SCANS=19546 52.4412 92.0 56.251301 99.0 57.033298 131.0 58.6063 106.0 59.012402 426.0 60.981899 89.0 61.402 92.0 62.246201 86.0 63.5844 111.0 65.047897 85.0 65.112396 109.0 67.641602 87.0 68.964798 124.0 71.012299 146.0 75.007301 156.0 75.903099 96.0 85.028 578.0 85.976402 104.0 95.012703 114.0 99.007401 161.0 113.022797 365.0 132.080399 999.0 141.680695 142.0 153.503296 115.0 162.079895 111.0 176.070908 919.0 226.125198 161.0 245.558395 122.0 246.907501 136.0 272.095703 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341086 PEPMASS=853.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 660.3737 Da; putative annotation: N/A; putative formula: C29H49N12O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-8-Neg_01_5820:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341086 SCANS=19547 95.013603 51.0 103.003799 142.0 112.986 44.0 113.025597 71.0 131.036301 112.0 132.037994 67.0 175.026398 79.0 182.150803 28.0 193.035904 536.0 193.502304 37.0 194.041199 192.0 196.192398 58.0 209.044296 28.0 224.972305 38.0 257.027802 73.0 291.151398 43.0 300.900391 68.0 306.077301 43.0 313.980988 37.0 319.014709 83.0 339.134491 59.0 340.174805 35.0 351.740692 28.0 372.143311 65.0 399.082214 60.0 482.977509 27.0 491.116486 61.0 493.174591 58.0 510.026215 29.0 534.296692 29.0 580.055908 28.0 609.40509 28.0 616.955017 39.0 648.239502 37.0 680.098999 54.0 714.601379 59.0 715.998291 31.0 764.267517 67.0 846.879883 29.0 852.210815 36.0 852.348389 38.0 852.541199 24.0 852.826904 24.0 852.997925 64.0 853.343506 45.0 853.390076 999.0 853.567688 45.0 853.616394 28.0 853.725586 46.0 853.885681 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341087 PEPMASS=209.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 28.0329 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC02:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341087 SCANS=19548 105.715401 61.0 154.066299 538.0 165.041901 442.0 165.041901 633.0 165.0439 389.0 165.0439 805.0 165.045898 271.0 166.0457 351.0 166.053894 503.0 166.683105 160.0 167.040298 385.0 179.051407 278.0 179.051407 469.0 180.069199 549.0 181.0578 999.0 181.079193 751.0 182.070496 480.0 182.072693 850.0 182.074799 496.0 182.076996 408.0 185.872406 172.0 193.054901 301.0 193.061493 397.0 194.051895 503.0 207.066193 946.0 209.069397 652.0 209.071701 591.0 209.076294 65.0 209.083206 461.0 209.083206 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341088 PEPMASS=1033.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 872.4687 Da; putative annotation: N/A; putative formula: C55H68O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341088 SCANS=19549 72.016296 85.0 73.028603 111.0 83.012802 110.0 85.028503 263.0 86.031898 62.0 89.023399 867.0 90.026703 70.0 95.012901 153.0 97.028397 71.0 101.023499 515.0 113.023399 999.0 114.027 176.0 119.034103 168.0 125.023804 102.0 131.034195 109.0 142.026306 52.0 143.034607 212.0 161.045105 342.0 161.844498 46.0 162.048004 76.0 168.425705 40.0 179.055801 131.0 180.293198 45.0 217.861496 295.0 217.888397 155.0 303.148499 79.0 504.049408 42.0 827.475525 123.0 870.461487 116.0 871.466187 413.0 1033.509766 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341089 PEPMASS=152.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinol (delta mass: 27.0208 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341089 SCANS=19550 73.377701 86.0 81.044098 600.0 82.028198 119.0 82.039497 91.0 83.023499 166.0 84.007797 130.0 86.483101 97.0 88.449799 89.0 92.023598 219.0 92.419296 103.0 92.436798 92.0 95.023499 513.0 96.0075 111.0 97.039299 170.0 106.039299 143.0 108.044098 118.0 109.039299 154.0 110.023102 999.0 110.034798 259.0 111.018501 327.0 122.034599 270.0 124.050201 187.0 125.033997 485.0 134.034805 381.0 152.045395 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341090 PEPMASS=462.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 283.1945 Da; putative annotation: N/A; putative formula: C14H25N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341090 SCANS=19551 88.043404 84.0 96.959503 78.0 98.021301 31.0 113.034401 34.0 126.044502 24.0 127.045197 24.0 130.086304 213.0 140.069107 19.0 141.103699 35.0 157.136505 66.0 166.085297 20.0 168.023499 27.0 182.121506 57.0 183.104202 72.0 183.144302 29.0 187.107697 152.0 198.076096 45.0 200.179504 22.0 201.125305 45.0 210.0746 38.0 211.144394 73.0 217.116592 171.0 227.106003 167.0 228.068604 24.0 244.130493 567.0 256.199097 114.0 265.153687 34.0 270.142487 35.0 274.149597 53.0 300.194092 597.0 310.176788 84.0 312.192688 131.0 330.156006 29.0 330.226013 29.0 336.194 19.0 342.209106 215.0 354.205994 40.0 372.097504 20.0 372.212585 999.0 384.207306 73.0 384.221313 21.0 394.132996 136.0 402.228912 21.0 426.106903 98.0 426.189514 60.0 426.219299 120.0 444.242615 45.0 462.177185 80.0 462.218292 34.0 462.259308 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341091 PEPMASS=513.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 364.1008 Da; putative annotation: N/A; putative formula: C14H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:4606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341091 SCANS=19552 59.012299 462.0 66.894897 124.0 71.012299 599.0 85.027901 589.0 92.108902 174.0 111.007103 160.0 113.023102 999.0 131.0336 325.0 168.891693 156.0 175.862305 170.0 312.848389 150.0 435.114014 165.0 453.122009 238.0 462.575409 151.0 495.010712 162.0 513.144775 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341092 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 110.0366 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098485_n:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341092 SCANS=19553 53.941101 91.0 55.34 97.0 57.033001 133.0 59.012402 348.0 65.998901 102.0 71.012299 399.0 72.991798 515.0 73.028 239.0 75.007301 85.0 78.957603 108.0 81.032997 169.0 85.027901 436.0 87.007301 198.0 89.022499 106.0 96.958603 999.0 97.028 201.0 99.007103 164.0 109.028297 210.0 109.0644 198.0 111.007103 143.0 111.0439 240.0 113.023201 597.0 117.018303 139.0 123.044098 161.0 125.023399 410.0 127.038803 195.0 133.012894 119.0 135.0439 116.0 137.058807 122.0 139.002808 221.0 139.038803 157.0 141.018204 417.0 153.017502 160.0 153.054398 199.0 155.033997 138.0 159.058197 122.0 167.034393 119.0 175.038895 109.0 183.029205 237.0 203.033997 102.0 206.542007 114.0 245.154297 107.0 256.854187 113.0 295.9021 126.0 303.039001 190.0 303.073303 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341093 PEPMASS=645.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 304.1525 Da; putative annotation: N/A; putative formula: C17H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341093 SCANS=19554 55.0177 322.0 59.012798 599.0 65.113998 172.0 71.012703 526.0 73.028503 539.0 73.932602 201.0 79.017799 918.0 83.012802 875.0 95.012802 444.0 97.028603 773.0 99.0075 597.0 101.0233 380.0 113.0233 469.0 115.039001 563.0 115.701202 196.0 117.054802 289.0 125.023499 380.0 127.038498 296.0 139.039398 364.0 160.071793 216.0 161.044601 999.0 175.059998 728.0 196.680298 220.0 242.438705 194.0 303.147797 465.0 303.182007 253.0 351.129211 830.0 365.143707 341.0 371.768005 232.0 383.934204 211.0 600.21698 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341094 PEPMASS=460.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 119.0564 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341094 SCANS=19555 58.001701 85.0 59.0079 100.0 61.9809 100.0 71.012199 100.0 73.026604 199.0 74.028099 85.0 75.000999 85.0 79.017601 85.0 84.9879 85.0 88.752296 85.0 89.021301 498.0 93.967903 85.0 94.985603 100.0 97.025002 199.0 99.044098 85.0 101.020401 498.0 102.0783 85.0 113.0205 199.0 115.036003 199.0 116.025398 85.0 116.570999 85.0 117.013 199.0 117.928497 100.0 118.0476 498.0 119.031403 399.0 131.032593 85.0 133.052902 85.0 143.036301 199.0 161.036804 498.0 165.821106 85.0 178.399002 85.0 179.056595 299.0 184.006302 85.0 185.042892 85.0 201.121201 85.0 213.382797 85.0 215.055206 85.0 221.063095 999.0 226.559006 85.0 243.989197 85.0 263.080902 100.0 268.05069 85.0 278.144012 85.0 333.127197 85.0 351.048401 85.0 367.965607 85.0 386.161499 85.0 416.137085 199.0 442.194794 85.0 460.216095 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341095 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 204.1156 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_042:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341095 SCANS=19556 51.84 179.0 57.033501 665.0 59.0126 999.0 71.013 248.0 72.992302 427.0 73.028603 458.0 78.818604 190.0 78.917 256.0 83.0495 327.0 84.029999 198.0 85.028099 467.0 85.064301 210.0 87.007301 637.0 87.0439 291.0 91.916496 194.0 96.958603 271.0 99.0439 346.0 109.063301 291.0 111.079597 360.0 123.079697 271.0 125.095802 237.0 137.097198 225.0 141.089401 205.0 203.1035 242.0 217.157394 323.0 261.183899 425.0 279.1922 500.0 367.196991 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341096 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 188.0846 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341096 SCANS=19557 59.013 706.0 71.013 669.0 72.992104 389.0 73.028603 272.0 75.007797 999.0 77.7099 213.0 80.964203 242.0 85.028503 479.0 87.007797 606.0 97.028603 439.0 99.008102 299.0 99.044899 259.0 100.7761 289.0 103.0383 232.0 111.044197 222.0 112.985001 411.0 113.023499 334.0 113.988701 203.0 123.044899 298.0 125.059601 285.0 126.903702 220.0 137.060196 485.0 139.039505 322.0 151.076096 255.0 153.055206 280.0 163.076599 289.0 165.055298 213.0 165.091599 241.0 173.045303 235.0 177.054901 235.0 193.086899 212.0 205.085907 252.0 209.083206 297.0 221.2742 706.0 349.168915 323.0 367.137299 443.0 367.181091 474.0 413.102112 331.0 413.170685 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341097 PEPMASS=369.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 188.0309 Da; putative annotation: N/A; putative formula: C11H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341097 SCANS=19558 55.027401 25.0 59.0173 84.0 71.014297 142.0 73.033798 14.0 83.015602 15.0 85.029099 105.0 89.025101 24.0 95.0177 33.0 101.025703 211.0 113.029297 188.0 119.036499 64.0 119.058701 78.0 121.0466 19.0 134.048492 335.0 144.0401 51.0 148.032898 21.0 159.035507 90.0 161.046906 203.0 162.055496 842.0 163.059799 788.0 164.061203 49.0 188.035095 12.0 189.035599 87.0 206.044296 661.0 207.048492 999.0 207.088196 628.0 208.051895 175.0 208.148102 24.0 249.073502 27.0 307.114014 44.0 369.0979 316.0 369.120605 73.0 369.143402 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341098 PEPMASS=372.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:3889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341098 SCANS=19559 101.025299 529.0 130.067993 400.0 142.068207 139.0 200.074997 496.0 292.123688 999.0 336.107086 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341099 PEPMASS=273.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_05286:scan:5931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341099 SCANS=19560 59.013302 14.0 63.962101 76.0 64.969803 15.0 79.957199 17.0 80.964996 38.0 92.050499 16.0 97.066002 14.0 144.045502 21.0 146.061203 38.0 161.097107 39.0 185.097 11.0 185.133301 12.0 187.112595 17.0 192.964096 18.0 193.086807 25.0 201.092194 11.0 201.128601 11.0 205.087097 18.0 211.113007 31.0 229.032898 390.0 229.050598 18.0 229.087296 35.0 229.123505 188.0 229.159897 17.0 273.023712 28.0 273.042114 48.0 273.080414 999.0 273.113708 179.0 273.148712 101.0 273.170898 12.0 273.184998 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341100 PEPMASS=154.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341100 SCANS=19561 58.669701 218.0 63.630501 174.0 72.538101 158.0 76.021202 215.0 77.951897 189.0 82.029297 244.0 84.0448 232.0 85.003799 279.0 85.0289 305.0 91.753502 189.0 94.029198 644.0 98.060898 184.0 108.044899 361.0 112.039803 999.0 115.299896 169.0 125.885902 221.0 135.417892 176.0 136.039597 297.0 138.461304 164.0 153.049805 177.0 154.050598 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341101 PEPMASS=599.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 450.1742 Da; putative annotation: N/A; putative formula: C22H31N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341101 SCANS=19562 56.4505 53.0 57.975101 55.0 59.012501 999.0 63.471298 73.0 69.091103 473.0 71.012497 915.0 73.028099 141.0 75.999802 66.0 83.012299 95.0 85.028297 137.0 87.0075 75.0 89.023102 522.0 93.452904 61.0 96.775803 128.0 96.781998 164.0 99.007301 252.0 101.022903 238.0 102.348999 61.0 113.022797 200.0 115.404701 65.0 121.064201 66.0 125.023499 85.0 131.033401 158.0 149.044403 396.0 151.075302 80.0 178.751007 69.0 209.081604 79.0 303.905701 67.0 359.133392 73.0 371.135712 74.0 427.159088 154.0 459.187988 140.0 490.802399 79.0 491.175598 262.0 503.178894 834.0 521.186584 428.0 535.202393 108.0 536.364075 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341102 PEPMASS=653.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 312.2305 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:4724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341102 SCANS=19563 57.033199 57.0 58.041698 43.0 59.0126 254.0 62.309799 47.0 69.033699 45.0 69.807098 221.0 71.012604 291.0 84.021797 44.0 85.028 85.0 89.023102 115.0 94.7855 49.0 96.7771 55.0 101.022903 80.0 111.612602 62.0 113.022903 103.0 125.0233 103.0 135.837906 56.0 171.101196 211.0 211.132507 117.0 229.144608 110.0 245.115097 48.0 273.238403 51.0 297.263214 64.0 312.737213 51.0 329.233185 748.0 371.24231 69.0 401.255707 113.0 431.265411 98.0 473.280487 80.0 491.282501 118.0 653.338379 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341103 PEPMASS=455.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 114.079 Da; putative annotation: ORNITHINE; putative formula: C5H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_GF_26:scan:6341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341103 SCANS=19564 76.939102 11.0 101.0233 147.0 104.870796 10.0 112.039101 22.0 112.984299 45.0 124.038902 70.0 129.065308 13.0 131.056 13.0 131.081497 999.0 131.090393 12.0 132.084702 24.0 133.042404 12.0 143.081894 15.0 161.044998 14.0 173.091599 46.0 203.102707 455.0 204.106201 12.0 209.091797 24.0 215.102203 56.0 227.102798 104.0 233.113205 29.0 239.103302 27.0 245.113495 22.0 257.113403 42.0 264.903687 10.0 269.111694 10.0 275.12439 105.0 290.983185 15.0 293.134888 225.0 305.132904 17.0 310.989288 16.0 347.142792 11.0 365.156403 132.0 455.185089 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341104 PEPMASS=305.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 126.0339 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:5532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341104 SCANS=19565 55.417198 149.0 55.417599 150.0 59.012501 157.0 59.012901 254.0 59.013302 292.0 59.013699 241.0 59.014198 137.0 62.0905 135.0 69.033699 133.0 69.034203 147.0 71.012299 353.0 71.012901 643.0 71.013397 855.0 71.014 656.0 71.014603 368.0 78.794899 146.0 89.023102 273.0 89.023903 529.0 89.024696 594.0 89.025497 300.0 89.026299 150.0 97.029503 162.0 97.030403 145.0 101.022697 161.0 101.023697 258.0 101.024696 288.0 101.025597 228.0 114.086601 166.0 114.087799 176.0 114.088898 142.0 118.134399 149.0 118.135696 159.0 119.033302 140.0 119.0345 194.0 119.035698 192.0 119.037003 138.0 122.781197 138.0 122.782501 182.0 122.783798 166.0 125.021599 394.0 125.023003 728.0 125.0243 999.0 125.025597 817.0 125.026901 488.0 125.028297 189.0 125.966904 148.0 125.9683 159.0 293.697113 155.0 293.701904 176.0 293.706696 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341105 PEPMASS=1087.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 908.499 Da; putative annotation: Massbank:PR308483 Saikosaponin C; putative formula: C48H76O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341105 SCANS=19566 71.015503 188.0 85.033401 79.0 89.024002 171.0 95.012604 27.0 99.044197 350.0 99.852097 26.0 101.025597 236.0 112.987503 24.0 113.024597 659.0 119.037102 240.0 125.026703 54.0 125.901703 25.0 131.033401 36.0 139.003998 367.0 143.034607 213.0 149.046097 76.0 153.018402 23.0 157.016006 25.0 159.022995 21.0 161.044998 359.0 179.056503 654.0 180.054199 22.0 231.047607 27.0 250.988907 31.0 257.073395 28.0 261.131409 23.0 275.082092 73.0 319.067413 49.0 359.221985 23.0 487.322906 30.0 506.369385 30.0 512.976379 25.0 547.89679 31.0 555.375671 23.0 587.40802 28.0 631.405029 52.0 727.404724 208.0 763.427673 91.0 763.481323 26.0 863.470886 73.0 864.475281 32.0 907.468384 204.0 908.480896 46.0 913.507629 25.0 932.667786 21.0 1041.538208 23.0 1043.553345 52.0 1075.220947 22.0 1086.613647 24.0 1087.530518 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341106 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341106 SCANS=19567 58.805199 196.0 59.0126 278.0 71.012604 615.0 71.172897 183.0 72.147903 175.0 73.028297 332.0 81.964401 176.0 85.028198 288.0 94.452599 166.0 94.701103 192.0 101.023102 661.0 103.770599 162.0 113.023201 348.0 124.101196 193.0 133.507996 183.0 140.201797 199.0 161.044693 219.0 162.929504 202.0 174.888504 194.0 193.071304 374.0 211.6819 173.0 221.018204 552.0 221.037796 625.0 221.050003 779.0 221.060699 311.0 237.783096 198.0 250.822693 191.0 253.424698 183.0 339.129395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341107 PEPMASS=369.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0426 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341107 SCANS=19568 57.0341 20.0 59.013901 197.0 71.012604 125.0 72.992897 46.0 73.031197 266.0 85.029602 387.0 87.010803 50.0 89.0261 51.0 95.012497 79.0 101.020897 82.0 103.004799 27.0 113.023697 503.0 115.003899 331.0 131.036194 372.0 133.014603 125.0 175.024796 680.0 193.036606 833.0 193.051804 75.0 195.050293 113.0 235.041107 187.0 291.035706 185.0 291.05191 46.0 295.064209 186.0 309.043488 999.0 369.066589 442.0 369.10791 832.0 369.139587 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341108 PEPMASS=421.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.1636 Da; putative annotation: N/A; putative formula: C14H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341108 SCANS=19569 52.171799 99.0 59.012901 319.0 71.012901 426.0 73.028603 115.0 85.0289 99.0 88.038803 100.0 89.023499 382.0 99.007797 203.0 101.023499 290.0 109.029602 133.0 113.023399 705.0 114.055298 999.0 125.022797 118.0 127.0504 335.0 128.034393 277.0 161.045105 470.0 163.060806 183.0 209.128693 178.0 211.108597 144.0 215.102203 127.0 229.595306 91.0 287.045105 110.0 287.076294 497.0 306.145905 371.0 306.213287 144.0 360.850494 100.0 377.214508 116.0 391.146698 112.0 421.21109 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341109 PEPMASS=221.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341109 SCANS=19570 58.693501 129.0 71.013702 359.0 75.008598 378.0 85.029404 223.0 85.181396 143.0 85.6017 149.0 88.531097 161.0 99.008499 220.0 101.812798 147.0 129.019608 999.0 148.955002 687.0 159.0298 301.0 177.040894 580.0 221.029007 823.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341110 PEPMASS=463.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 300.2089 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-03:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341110 SCANS=19571 57.033901 417.0 59.013199 835.0 69.034103 148.0 71.013397 999.0 71.049797 303.0 73.028999 838.0 77.3386 166.0 83.049797 464.0 85.029099 453.0 87.0448 169.0 89.024101 445.0 96.9599 756.0 97.029404 174.0 97.065498 267.0 99.045097 690.0 99.0812 244.0 101.0606 172.0 111.045197 160.0 112.985703 272.0 113.097298 218.0 115.0401 345.0 115.076401 352.0 118.451401 153.0 125.060799 262.0 127.076698 164.0 129.0923 151.0 133.083893 150.0 136.040405 345.0 144.042801 466.0 145.050797 778.0 146.816696 162.0 149.133606 191.0 163.184204 151.0 171.103104 241.0 171.110107 148.0 193.160004 409.0 197.217606 168.0 209.155106 202.0 211.539001 150.0 235.487305 163.0 255.160004 324.0 259.182312 271.0 277.218414 336.0 293.211212 172.0 322.384613 168.0 331.226013 178.0 333.243713 167.0 421.29541 992.0 422.299194 294.0 423.310913 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341111 PEPMASS=388.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 46.9278 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341111 SCANS=19572 69.034302 155.0 71.013199 338.0 71.428497 127.0 73.098099 84.0 85.027702 148.0 89.024696 999.0 95.950996 98.0 96.960403 376.0 97.138298 179.0 97.2341 120.0 101.0289 172.0 112.985802 116.0 119.033501 222.0 153.641098 141.0 179.056396 686.0 221.068695 183.0 334.956787 215.0 341.109985 331.0 341.403595 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341112 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C7:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341112 SCANS=19573 53.949501 150.0 57.034199 266.0 59.013401 999.0 61.464802 159.0 67.798599 195.0 70.323196 221.0 71.013702 319.0 73.029099 275.0 74.930397 193.0 85.029297 252.0 87.045097 285.0 97.066597 218.0 99.044998 333.0 111.667999 235.0 122.083702 217.0 125.060997 591.0 133.083298 224.0 153.091904 244.0 179.625595 223.0 259.157288 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341113 PEPMASS=679.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.1827 Da; putative annotation: N/A; putative formula: C26H30O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341113 SCANS=19574 50.714001 86.0 51.68 87.0 59.013599 272.0 62.736 112.0 63.2435 106.0 70.571899 101.0 71.013702 288.0 72.394699 114.0 73.029297 282.0 73.611504 105.0 83.014099 123.0 87.008499 125.0 89.0243 465.0 92.061996 196.0 97.029404 261.0 101.024399 992.0 103.193199 125.0 113.024399 239.0 115.867699 101.0 124.447899 113.0 125.0243 179.0 126.748398 114.0 143.0354 209.0 145.050705 113.0 161.045395 999.0 163.061096 617.0 179.055801 293.0 205.072006 525.0 247.082596 589.0 307.103699 190.0 351.129791 485.0 367.122009 144.0 436.493988 148.0 513.183289 192.0 555.19458 238.0 624.517883 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341114 PEPMASS=548.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 369.2873 Da; putative annotation: N/A; putative formula: C3H27N23O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H9:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341114 SCANS=19575 59.0131 922.0 59.747799 216.0 63.634701 211.0 71.013199 783.0 75.985497 205.0 89.023903 953.0 101.0242 595.0 101.335999 225.0 119.034798 464.0 119.326797 252.0 154.101105 270.0 159.994598 260.0 183.729507 256.0 214.8965 232.0 253.253296 415.0 295.086304 286.0 324.291687 999.0 333.721893 310.0 368.284607 541.0 492.437012 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341115 PEPMASS=790.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 116.7691 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341115 SCANS=19576 71.012497 208.0 72.991699 72.0 73.028099 70.0 78.957603 260.0 79.955902 70.0 83.012398 145.0 85.028099 164.0 87.007301 999.0 89.023003 224.0 96.958702 745.0 96.968201 331.0 98.0597 96.0 100.039001 152.0 101.023003 233.0 109.028198 59.0 112.039101 79.0 113.023102 368.0 113.034302 55.0 115.002403 107.0 119.0336 117.0 124.005997 246.0 124.990196 83.0 126.054802 180.0 128.033997 108.0 130.049698 106.0 131.033798 79.0 138.054993 95.0 142.049698 167.0 143.045197 61.0 145.012894 77.0 154.049896 62.0 161.044495 75.0 162.0186 109.0 166.017105 152.0 168.065094 76.0 170.044601 86.0 175.024506 75.0 179.055695 148.0 193.035797 92.0 221.066696 89.0 227.116699 71.0 241.975998 94.0 290.088715 434.0 300.03949 88.0 383.118805 69.0 451.110992 66.0 572.182922 56.0 632.205322 208.0 673.231079 353.0 674.234375 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341116 PEPMASS=547.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 354.2418 Da; putative annotation: N/A; putative formula: C21H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341116 SCANS=19577 57.033001 66.0 57.357899 57.0 59.012299 262.0 60.8102 65.0 64.783997 58.0 65.416496 75.0 71.012199 209.0 72.991501 233.0 73.028198 81.0 75.007202 296.0 85.028 378.0 87.007202 235.0 89.022598 151.0 91.794197 189.0 96.958801 118.0 99.007202 149.0 103.002197 89.0 113.023102 517.0 115.038696 147.0 153.090698 100.0 159.930695 73.0 191.833893 71.0 313.106995 70.0 351.879486 75.0 353.235901 117.0 371.242188 405.0 547.205688 106.0 547.277588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341117 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 226.0628 Da; putative annotation: N/A; putative formula: C14H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341117 SCANS=19578 58.0051 10.0 59.0131 61.0 71.013298 165.0 73.029099 20.0 83.013397 18.0 85.029198 81.0 87.008499 16.0 89.024101 148.0 93.034401 14.0 95.013802 17.0 97.029297 12.0 99.008698 60.0 101.024399 165.0 113.024399 157.0 116.928497 72.0 119.035004 65.0 121.029503 999.0 125.024002 19.0 131.035095 12.0 137.0242 68.0 143.034897 69.0 149.996201 10.0 153.019394 41.0 161.045593 162.0 163.040298 10.0 179.055801 60.0 221.066498 22.0 265.14679 18.0 279.051392 19.0 283.082092 116.0 297.061615 15.0 298.063995 13.0 299.067505 16.0 323.098297 853.0 405.110291 12.0 445.135193 324.0 459.114685 64.0 567.17157 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341118 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_23_HILICneg:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341118 SCANS=19579 41.300499 58.0 49.983501 57.0 59.014 413.0 62.9646 212.0 69.035004 65.0 71.014 275.0 73.029602 303.0 80.058197 60.0 85.0298 217.0 89.927101 72.0 97.030098 120.0 101.024498 442.0 103.040802 72.0 108.990898 63.0 113.005699 111.0 113.023804 68.0 115.040497 60.0 125.900902 133.0 156.013306 65.0 163.061401 701.0 169.850494 87.0 173.521896 55.0 187.985306 74.0 196.018799 999.0 211.017502 93.0 228.991104 76.0 233.859497 86.0 248.994293 111.0 268.980194 201.0 269.024902 798.0 269.101013 264.0 269.139191 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341119 PEPMASS=885.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 718.2125 Da; putative annotation: N/A; putative formula: C38H35N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341119 SCANS=19580 61.987 278.0 62.6749 35.0 63.5205 32.0 68.358597 35.0 70.583801 41.0 83.012497 153.0 83.937401 35.0 88.008202 34.0 91.981201 37.0 92.173401 82.0 92.179703 138.0 93.032997 55.0 112.984497 55.0 119.049599 44.0 123.0438 262.0 125.0233 517.0 125.8153 38.0 129.974503 69.0 135.043304 53.0 137.874405 38.0 139.202698 38.0 146.9646 143.0 151.002502 153.0 161.024002 99.0 167.033997 999.0 174.954697 44.0 179.034302 119.0 203.034698 48.0 210.434402 40.0 217.164093 43.0 224.631393 46.0 273.076508 224.0 274.079193 41.0 287.056305 238.0 329.066986 41.0 393.097687 113.0 435.108612 59.0 561.14032 459.0 562.143677 143.0 723.191101 322.0 724.198181 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341120 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 158.0582 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:4298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341120 SCANS=19581 51.104099 120.0 54.135799 112.0 55.260201 154.0 58.176399 121.0 59.012402 295.0 61.9869 999.0 63.991299 168.0 71.012398 317.0 82.5942 139.0 89.023003 640.0 92.179497 183.0 107.682701 143.0 119.033997 174.0 126.734398 161.0 129.974396 193.0 137.022995 198.0 150.532394 157.0 164.702393 176.0 165.8806 163.0 169.584396 182.0 179.054901 266.0 179.304901 159.0 215.547699 166.0 223.475006 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341121 PEPMASS=580.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:1 (delta mass: 45.019 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TS_E_Hilic_Neg:scan:3924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341121 SCANS=19582 76.972801 64.0 78.3339 72.0 85.410004 64.0 124.584801 64.0 126.912598 70.0 161.002106 61.0 173.400299 151.0 173.409302 361.0 253.216003 999.0 270.2612 74.0 281.247406 325.0 281.264587 102.0 299.258301 140.0 366.525299 70.0 418.206696 72.0 451.859314 74.0 505.481293 76.0 535.476318 834.0 566.358826 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341122 PEPMASS=506.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B4:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341122 SCANS=19583 55.710701 153.0 59.013199 417.0 61.642899 150.0 61.7868 180.0 71.013397 538.0 73.029404 204.0 88.527496 199.0 89.024101 443.0 89.393997 167.0 91.813698 188.0 101.024399 569.0 101.207199 178.0 161.0457 473.0 165.092499 303.0 232.185699 184.0 331.1763 367.0 346.613312 195.0 459.186005 252.0 460.193512 248.0 463.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341123 PEPMASS=811.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 602.3964 Da; putative annotation: N/A; putative formula: C31H58N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:3379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341123 SCANS=19584 57.602299 43.0 59.012402 539.0 63.9576 39.0 67.9048 216.0 71.012497 442.0 73.028099 76.0 85.028099 94.0 89.023102 266.0 96.555 38.0 98.061798 43.0 101.0233 349.0 101.213699 42.0 102.597198 41.0 107.848297 44.0 113.0233 181.0 114.730003 43.0 131.034103 63.0 133.821899 44.0 140.057007 60.0 146.060394 88.0 150.041595 61.0 158.779694 44.0 166.073395 50.0 178.0728 206.0 187.108002 45.0 191.055695 999.0 199.955994 44.0 206.104797 73.0 253.218002 364.0 323.163208 62.0 343.198212 45.0 349.981415 48.0 357.054688 53.0 364.86969 56.0 383.126709 44.0 659.130676 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341124 PEPMASS=632.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 453.3611 Da; putative annotation: N/A; putative formula: C30H47NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A12:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341124 SCANS=19585 50.133701 198.0 54.1507 184.0 56.290199 207.0 59.0131 456.0 66.527496 229.0 71.013397 267.0 89.0242 999.0 91.360901 222.0 94.055603 246.0 99.688499 216.0 101.024002 279.0 112.475601 274.0 119.035103 556.0 125.096497 274.0 142.413803 249.0 179.056702 254.0 207.204102 284.0 239.877502 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341125 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 184.1258 Da; putative annotation: N/A; putative formula: C14H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341125 SCANS=19586 57.034199 574.0 57.040298 118.0 59.0135 999.0 71.013702 228.0 72.992996 475.0 73.029198 397.0 75.008102 131.0 83.050102 256.0 85.029404 331.0 85.066902 117.0 87.008499 475.0 87.044998 332.0 95.050102 163.0 96.959801 126.0 97.0289 167.0 97.066002 246.0 99.045197 271.0 107.049301 121.0 109.065102 202.0 111.045403 213.0 113.024696 193.0 116.927803 191.0 121.065598 174.0 123.080803 193.0 125.060898 288.0 126.9049 125.0 127.041397 162.0 135.080795 203.0 137.060593 171.0 139.075699 167.0 141.054993 127.0 149.061401 111.0 149.096603 113.0 151.076294 156.0 153.056595 111.0 153.093399 164.0 159.0802 117.0 161.099106 128.0 163.113602 116.0 165.090805 123.0 177.091995 197.0 187.1138 126.0 189.129501 125.0 201.091293 126.0 201.127808 212.0 213.128098 148.0 271.170807 185.0 333.203613 130.0 377.190704 181.0 421.193512 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341126 PEPMASS=676.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 483.3934 Da; putative annotation: N/A; putative formula: C29H57NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ142_neg_1:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341126 SCANS=19587 50.1413 97.0 59.012798 254.0 71.012802 397.0 72.992104 286.0 85.028603 536.0 87.008003 257.0 89.7742 116.0 92.064697 122.0 99.007797 267.0 113.0233 550.0 126.904099 196.0 199.134003 211.0 219.642197 349.0 219.669098 447.0 268.252899 121.0 297.760315 123.0 482.388611 317.0 486.377808 155.0 500.395996 366.0 614.432983 152.0 676.425781 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341127 PEPMASS=1153.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 974.4654 Da; putative annotation: N/A; putative formula: C59H66N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341127 SCANS=19588 82.739304 25.0 83.012802 32.0 84.099403 24.0 85.028603 167.0 87.0075 40.0 89.023399 557.0 95.013 61.0 97.028297 50.0 101.023499 370.0 106.165398 44.0 113.023399 631.0 119.033699 118.0 125.023499 51.0 126.9039 32.0 131.033905 91.0 142.026199 40.0 143.033997 143.0 149.044601 84.0 155.0336 31.0 161.010498 30.0 161.044907 403.0 179.055695 142.0 220.371704 138.0 583.357971 27.0 595.362305 68.0 793.441101 153.0 805.436218 90.0 823.443481 41.0 895.468811 40.0 955.492188 999.0 969.770325 29.0 1117.549194 289.0 1153.507568 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341128 PEPMASS=1205.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1026.5046 Da; putative annotation: N/A; putative formula: C65H66N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341128 SCANS=19589 85.028397 306.0 87.007896 42.0 89.023399 542.0 95.012901 178.0 97.028702 52.0 99.007698 27.0 101.023399 536.0 110.833 33.0 112.9851 23.0 113.023399 999.0 114.933502 34.0 115.039101 18.0 119.033997 129.0 124.0159 19.0 125.023598 87.0 127.039299 16.0 131.034103 101.0 137.024399 13.0 139.038895 13.0 142.026703 62.0 143.034302 223.0 149.045197 78.0 155.034698 24.0 161.0448 491.0 161.060196 16.0 167.035599 20.0 179.055405 204.0 179.072403 15.0 217.072693 31.0 303.164398 45.0 305.0896 22.0 325.963989 12.0 565.356018 13.0 619.377991 13.0 637.373718 34.0 651.400208 15.0 689.799683 14.0 787.436523 13.0 793.444702 15.0 805.434998 26.0 817.44989 16.0 835.450317 149.0 847.454407 49.0 865.468384 43.0 937.481628 48.0 955.496826 62.0 997.50238 677.0 1038.998779 12.0 1099.539917 31.0 1159.557007 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341129 PEPMASS=859.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 600.5146 Da; putative annotation: N/A; putative formula: C36H72O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341129 SCANS=19590 52.3302 71.0 59.013901 79.0 66.157898 71.0 66.164703 66.0 76.0252 90.0 78.958801 723.0 96.969498 241.0 114.498299 75.0 122.379501 69.0 152.995804 610.0 178.274597 134.0 178.292892 189.0 194.022903 86.0 214.757202 73.0 223.001099 215.0 224.844498 75.0 241.012604 999.0 255.233704 477.0 259.022491 102.0 277.218109 523.0 279.233612 448.0 281.248901 491.0 283.265106 696.0 297.040894 95.0 305.249512 513.0 391.226105 84.0 416.763702 81.0 419.256592 108.0 523.768982 88.0 537.708618 76.0 537.813782 78.0 859.533875 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341130 PEPMASS=551.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 358.069 Da; putative annotation: N/A; putative formula: C11H22N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC2:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341130 SCANS=19591 59.012199 78.0 61.2355 36.0 71.012001 198.0 72.991302 182.0 75.007004 135.0 83.489304 33.0 85.027802 64.0 87.007401 55.0 89.023102 62.0 91.903297 58.0 91.908401 72.0 92.105598 34.0 99.477097 35.0 101.022499 35.0 103.002197 34.0 113.023102 290.0 113.0298 33.0 114.0718 34.0 140.535995 37.0 157.013596 39.0 162.089996 33.0 193.035294 295.0 288.508087 48.0 443.721313 40.0 551.10498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341131 PEPMASS=665.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 486.2495 Da; putative annotation: N/A; putative formula: C23H39N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:6722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341131 SCANS=19592 128.032501 36.0 164.073196 33.0 225.078796 17.0 227.142502 267.0 272.083801 29.0 275.105286 62.0 294.169708 16.0 338.172089 32.0 339.158905 62.0 374.171509 11.0 485.222504 12.0 485.245789 24.0 488.247589 20.0 503.194 12.0 503.246887 646.0 515.24231 12.0 545.239197 34.0 545.271179 43.0 557.257874 117.0 575.276917 618.0 587.263794 67.0 605.261108 14.0 605.286377 47.0 629.205627 14.0 629.231384 14.0 629.271606 64.0 647.268372 42.0 647.302185 47.0 665.236328 48.0 665.305115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341132 PEPMASS=403.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 138.054 Da; putative annotation: N/A; putative formula: C5H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8219:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341132 SCANS=19593 157.064194 631.0 185.100998 270.0 195.078796 648.0 198.027496 127.0 198.908005 244.0 213.094604 999.0 231.1064 434.0 257.088287 726.0 265.085602 482.0 357.122192 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341133 PEPMASS=974.748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 633.639 Da; putative annotation: N/A; putative formula: C38H79N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:8282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341133 SCANS=19594 85.028503 171.0 88.689201 146.0 89.023598 999.0 101.023399 724.0 113.023903 546.0 115.920097 192.0 119.033997 281.0 140.202499 130.0 152.926102 170.0 161.044403 149.0 179.055893 143.0 305.036896 516.0 359.947601 166.0 366.060486 182.0 399.174011 178.0 548.404114 149.0 650.643616 405.0 675.193909 153.0 709.359985 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341134 PEPMASS=373.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ST069303 CollisionEnergy:102040 (delta mass: 81.8593 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_icMERS_12HRS_B_LIPID_026_NEG_24Mar16_Legolas_Mclass:scan:7982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341134 SCANS=19595 126.973503 24.0 143.939606 32.0 172.072906 20.0 199.001404 20.0 199.969803 13.0 203.065308 35.0 209.078903 118.0 213.121796 20.0 223.111496 96.0 235.125504 10.0 253.075806 18.0 273.184113 14.0 278.312897 22.0 287.295502 13.0 289.346313 13.0 291.154205 999.0 291.879211 34.0 299.366608 30.0 301.206085 37.0 303.355408 20.0 304.983887 222.0 309.021515 15.0 312.381592 44.0 313.155914 144.0 314.219788 10.0 327.213013 61.0 328.358887 23.0 329.225586 71.0 330.17691 11.0 331.406403 144.0 336.151886 12.0 337.351807 23.0 345.15451 13.0 355.102692 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341135 PEPMASS=379.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[[5-(4-Methoxyphenyl)-2-furyl]methylene]barbituric acid (delta mass: 67.9901 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE15:scan:4630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341135 SCANS=19596 84.990501 69.0 112.985603 127.0 174.955994 27.0 199.092697 461.0 207.773499 16.0 242.9431 21.0 243.082397 16.0 311.07019 999.0 311.16861 266.0 379.156891 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341136 PEPMASS=263.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:79 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341136 SCANS=19597 55.017601 22.0 57.0331 29.0 59.012501 123.0 68.996902 28.0 69.033203 48.0 71.012497 188.0 72.991699 159.0 73.028099 89.0 75.007401 106.0 79.955803 14.0 80.963799 85.0 81.032997 22.0 83.012497 49.0 83.048798 32.0 85.028099 144.0 87.007401 226.0 89.023201 23.0 93.033203 26.0 95.012299 48.0 95.048897 15.0 97.028099 62.0 99.0075 62.0 99.0439 26.0 101.023102 88.0 103.002296 87.0 109.028198 45.0 111.007301 42.0 111.043503 30.0 113.022797 103.0 115.002197 22.0 117.017601 30.0 123.043297 17.0 125.022797 85.0 127.038498 48.0 129.017807 38.0 130.996994 27.0 131.033203 26.0 139.038498 21.0 141.017899 58.0 145.012497 29.0 147.028198 25.0 153.018295 22.0 157.012497 22.0 171.028702 42.0 183.029099 26.0 185.008102 18.0 201.040207 20.0 245.030899 47.0 263.040588 999.0 263.076294 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341137 PEPMASS=295.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_1:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341137 SCANS=19598 51.153198 37.0 66.608498 43.0 72.468102 86.0 72.471603 47.0 91.054001 428.0 109.423599 41.0 115.054497 48.0 117.0327 272.0 131.049301 189.0 135.0439 679.0 145.028 54.0 146.699402 41.0 158.036606 880.0 159.044296 470.0 159.080795 51.0 160.051498 466.0 207.118103 161.0 209.131699 999.0 223.113403 54.0 230.987 366.0 233.096207 62.0 251.108398 273.0 251.145706 568.0 253.125198 180.0 261.432312 44.0 278.583588 44.0 295.098999 190.0 295.13269 221.0 295.228912 458.0 295.262604 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341138 PEPMASS=415.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 236.1772 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:10319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341138 SCANS=19599 59.015598 98.0 71.015602 198.0 89.025803 302.0 101.022003 129.0 113.025398 227.0 119.039101 47.0 161.044693 271.0 175.038605 169.0 179.041595 114.0 188.039398 234.0 253.067596 271.0 353.170807 320.0 377.200714 331.0 415.101196 87.0 415.162994 347.0 415.187012 999.0 415.24231 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341139 PEPMASS=387.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2.alpha.-Mannobiose (delta mass: 46.0011 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2hi_neg:scan:9641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341139 SCANS=19600 78.491898 314.0 89.023003 796.0 101.022903 410.0 108.4543 375.0 108.554901 344.0 110.497597 397.0 119.033699 467.0 162.8909 695.0 179.053696 406.0 277.814606 379.0 340.2211 365.0 341.104187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341140 PEPMASS=387.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 180.0418 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341140 SCANS=19601 50.755199 14.0 59.012299 26.0 63.388599 13.0 63.472 13.0 66.235703 12.0 66.629997 14.0 67.3088 13.0 72.991501 21.0 91.7985 42.0 100.999397 15.0 107.048599 22.0 114.764297 16.0 117.032997 16.0 133.028107 40.0 134.036102 50.0 135.043793 999.0 135.054398 36.0 137.022705 23.0 139.421204 15.0 161.023499 84.0 175.040405 17.0 179.017395 22.0 179.022095 12.0 179.033905 754.0 179.049896 23.0 207.065796 41.0 215.070007 19.0 304.747894 16.0 325.143188 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341141 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 110.0732 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H4:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341141 SCANS=19602 57.033798 95.0 59.013199 999.0 70.411697 90.0 70.6437 97.0 71.013298 604.0 72.992599 353.0 73.0158 101.0 73.028999 250.0 75.008202 128.0 83.013603 155.0 83.049797 206.0 85.029297 278.0 87.0448 408.0 99.008598 133.0 99.045403 171.0 101.024399 153.0 101.060402 192.0 115.003502 275.0 115.039703 186.0 116.6166 107.0 123.081902 338.0 127.0765 260.0 133.478897 111.0 137.060898 174.0 141.055496 138.0 141.092407 309.0 141.459503 108.0 149.097397 463.0 167.071198 308.0 167.1082 416.0 171.102707 315.0 185.082199 282.0 185.1185 160.0 211.0979 316.0 243.124298 190.0 255.1241 256.0 255.961594 132.0 273.135101 722.0 273.168488 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341142 PEPMASS=504.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 163.0655 Da; putative annotation: L-Tyrosine; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341142 SCANS=19603 59.012402 58.0 71.012398 346.0 73.028 47.0 85.028 47.0 89.023102 16.0 92.660004 15.0 93.033096 12.0 101.023201 154.0 113.023499 83.0 119.049698 13.0 131.033905 93.0 143.033997 11.0 163.039307 62.0 180.066101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341143 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 150.0317 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:5981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341143 SCANS=19604 54.0341 51.0 57.8703 52.0 59.013199 424.0 60.014999 65.0 61.526901 64.0 66.648697 58.0 70.950104 56.0 71.013397 146.0 73.2509 68.0 86.191498 60.0 86.600403 78.0 89.0243 242.0 101.024399 116.0 101.157204 64.0 106.605904 68.0 108.021698 139.0 113.024597 104.0 118.674797 59.0 119.034897 120.0 123.045097 420.0 135.029907 318.0 135.0448 81.0 150.056198 91.0 152.011398 108.0 156.020798 68.0 167.034897 999.0 168.037903 144.0 169.014404 106.0 175.956604 68.0 209.0457 265.0 210.319794 79.0 219.333603 66.0 329.088715 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341144 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0315 Da; putative annotation: ""methyl 3,5-dihydroxybenzoate CollisionEnergy:205060""; putative formula: C8H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:6088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341144 SCANS=19605 52.131302 68.0 54.166901 58.0 54.199402 64.0 54.623402 70.0 55.2495 91.0 58.347301 77.0 59.013199 354.0 71.013298 187.0 75.1763 69.0 87.339699 83.0 87.346199 71.0 89.0242 340.0 97.852402 78.0 101.0243 162.0 101.073097 78.0 113.024597 168.0 113.822998 76.0 115.575104 77.0 119.0355 118.0 119.599602 74.0 123.045097 254.0 127.5513 89.0 135.695404 76.0 141.721603 72.0 146.100296 88.0 163.984695 88.0 167.034897 999.0 169.014206 139.0 181.050797 179.0 209.045303 268.0 225.019196 91.0 226.052002 86.0 329.088287 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341145 PEPMASS=385.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1264 Da; putative annotation: 5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A2_162:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341145 SCANS=19606 56.033001 26.0 59.010502 28.0 59.013 999.0 59.015999 38.0 61.028599 331.0 67.018204 46.0 69.033798 120.0 71.0131 405.0 73.028801 287.0 80.121498 25.0 80.614502 27.0 81.033798 66.0 85.0289 83.0 91.8908 34.0 97.029099 324.0 105.055199 322.0 109.029198 418.0 109.036201 41.0 111.044899 30.0 114.031898 192.0 115.039597 229.0 118.808601 29.0 126.032501 56.0 127.039803 556.0 129.056702 30.0 145.0504 590.0 145.061295 47.0 149.081802 131.0 163.061493 59.0 171.066696 100.0 175.3414 27.0 189.039398 65.0 189.077103 207.0 203.091293 33.0 215.093094 30.0 233.1035 58.0 247.118607 104.0 277.128998 562.0 365.181213 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341146 PEPMASS=840.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 677.3421 Da; putative annotation: N/A; putative formula: C28H51N7O10S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341146 SCANS=19607 59.012501 107.0 68.626297 79.0 68.629501 101.0 71.012497 111.0 71.819099 55.0 73.028099 220.0 83.012299 110.0 97.028099 147.0 101.023102 999.0 103.038803 63.0 113.023102 50.0 115.039101 67.0 118.894203 44.0 119.033302 50.0 143.033707 199.0 161.044495 989.0 163.060501 338.0 173.044403 69.0 205.070694 136.0 207.557602 44.0 247.082001 340.0 265.09201 150.0 325.114594 405.0 490.5177 49.0 793.819885 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341147 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 44.9743 Da; putative annotation: N/A; putative formula: NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14253:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341147 SCANS=19608 19.2922 53.0 25.9517 53.0 42.439999 152.0 42.676102 47.0 42.851799 47.0 42.987499 47.0 43.0891 47.0 43.9011 47.0 44.919498 47.0 45.108299 47.0 45.209202 47.0 45.480598 47.0 45.530701 47.0 45.584 47.0 45.7827 47.0 46.540798 47.0 47.107498 47.0 47.368301 95.0 52.795399 53.0 62.267399 47.0 63.441502 47.0 63.7616 47.0 63.978901 47.0 65.0131 268.0 65.468903 53.0 66.048401 53.0 70.874397 53.0 71.3769 58.0 76.897598 89.0 76.970001 184.0 78.6744 116.0 82.028999 289.0 84.542603 53.0 85.004204 426.0 85.1716 53.0 85.224297 84.0 89.013496 174.0 94.979202 373.0 95.074997 53.0 100.824303 95.0 101.014801 258.0 101.413002 68.0 108.0448 258.0 111.019798 999.0 116.942299 53.0 125.019302 210.0 126.489601 89.0 127.016998 289.0 136.938004 326.0 137.936905 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341148 PEPMASS=433.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 283.9954 Da; putative annotation: N/A; putative formula: C6H8N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:8816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341148 SCANS=19609 55.708401 106.0 59.0131 398.0 60.359299 99.0 70.033699 118.0 71.013199 310.0 77.378502 110.0 78.309799 106.0 79.182404 112.0 79.945099 98.0 80.295097 112.0 84.637703 115.0 89.024002 734.0 90.984299 106.0 101.024101 194.0 113.024101 158.0 119.034897 321.0 145.647705 124.0 161.0457 168.0 177.055893 171.0 179.056198 165.0 286.855988 120.0 299.991089 928.0 300.998688 999.0 428.814789 121.0 433.040985 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341149 PEPMASS=304.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 111.0414 Da; putative annotation: N/A; putative formula: HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341149 SCANS=19610 41.998699 96.0 88.041603 85.0 97.041397 63.0 100.0019 328.0 110.023697 61.0 111.019302 67.0 111.041901 224.0 112.0467 101.0 112.987099 51.0 113.035202 191.0 124.046898 113.0 124.998802 167.0 125.0709 60.0 126.067001 113.0 128.035599 412.0 131.048599 55.0 132.0271 55.0 135.024506 74.0 135.053604 62.0 139.037704 188.0 140.0457 688.0 141.065903 189.0 142.998901 89.0 151.050995 190.0 152.046097 202.0 153.031097 215.0 154.062607 79.0 155.008408 79.0 155.037506 66.0 166.062302 62.0 167.031204 83.0 167.044998 109.0 169.064407 474.0 170.056702 999.0 171.0401 152.0 182.057999 606.0 184.036499 94.0 185.047104 224.0 194.054596 89.0 196.039307 82.0 196.074402 134.0 198.085999 90.0 214.046402 232.0 214.054993 47.0 225.058701 64.0 226.047699 48.0 242.082397 181.0 260.091797 52.0 286.076385 54.0 304.0784 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341150 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341150 SCANS=19611 57.033401 276.0 59.012798 476.0 71.013 239.0 72.992203 663.0 73.028603 810.0 75.007698 340.0 83.049103 205.0 85.028397 311.0 87.007698 335.0 95.049004 199.0 97.028297 326.0 99.007401 230.0 99.044296 201.0 107.049004 174.0 109.028801 227.0 111.007797 190.0 111.0438 273.0 113.023499 252.0 121.065002 210.0 123.044098 254.0 125.023598 217.0 125.0597 234.0 137.059998 270.0 139.038498 226.0 149.059906 232.0 161.059998 169.0 163.0755 200.0 169.049896 187.0 173.059906 211.0 173.097 170.0 175.076294 164.0 191.070908 201.0 203.069305 178.0 205.087006 173.0 218.881897 879.0 219.102493 190.0 227.108002 250.0 229.086197 243.0 243.102295 259.0 261.112915 178.0 271.132812 232.0 273.112701 222.0 287.128998 233.0 303.154388 212.0 315.125793 187.0 329.140411 167.0 331.11911 203.0 391.142212 279.0 435.129089 185.0 467.150513 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341151 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 222.0753 Da; putative annotation: N/A; putative formula: C9H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:6237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341151 SCANS=19612 59.008598 138.0 61.986099 69.0 73.028603 138.0 89.023499 69.0 97.024498 69.0 101.019798 277.0 115.0429 69.0 119.027702 69.0 133.0457 69.0 141.009003 208.0 143.032196 138.0 160.551193 69.0 161.0466 969.0 179.051895 999.0 208.7957 69.0 221.061996 138.0 262.635193 69.0 263.077301 138.0 281.087189 346.0 321.032593 59.0 323.035095 59.0 327.051086 59.0 341.111786 870.0 344.092896 59.0 348.980011 59.0 358.05661 59.0 358.88681 59.0 383.113892 346.0 389.184113 69.0 397.151093 59.0 425.122192 425.0 441.214996 69.0 443.138885 346.0 484.8909 69.0 503.157715 920.0 522.899414 69.0 545.181213 346.0 566.903503 69.0 568.899597 69.0 586.859009 138.0 587.192688 346.0 604.917603 69.0 605.038574 69.0 605.194214 138.0 628.901001 69.0 665.215515 208.0 707.205872 138.0 725.104187 69.0 725.266907 69.0 725.456116 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341152 PEPMASS=195.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine CollisionEnergy:102040 (delta mass: 43.7383 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_AB02812_2:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341152 SCANS=19613 62.1124 14.0 97.068497 81.0 111.191101 78.0 112.223099 17.0 116.110497 24.0 123.027702 34.0 124.459801 42.0 129.205994 63.0 134.004395 26.0 137.013901 18.0 140.175201 21.0 148.983795 149.0 150.125397 38.0 152.065796 999.0 154.197205 22.0 159.121399 57.0 160.071198 17.0 160.9133 37.0 162.940201 74.0 164.019104 99.0 165.090103 24.0 167.1884 101.0 178.045395 44.0 179.286301 32.0 195.816696 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341153 PEPMASS=400.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 209.0897 Da; putative annotation: N/A; putative formula: C7H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341153 SCANS=19614 57.033901 23.0 59.0131 28.0 71.013199 16.0 75.008301 101.0 85.029099 219.0 87.0084 17.0 88.987701 14.0 89.024101 43.0 99.008499 21.0 101.0242 27.0 102.056 32.0 113.024498 12.0 117.019402 12.0 127.040199 11.0 129.019394 89.0 135.029999 999.0 136.033295 48.0 147.0298 16.0 174.076996 11.0 189.040405 37.0 190.072098 22.0 191.019806 228.0 191.056107 602.0 192.059601 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341154 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 120.044 Da; putative annotation: N/A; putative formula: C5H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341154 SCANS=19615 61.988998 320.0 62.963902 35.0 69.030602 73.0 71.013199 148.0 73.033997 56.0 75.008102 267.0 83.0112 80.0 85.028099 243.0 87.005402 41.0 89.021103 218.0 95.015602 129.0 97.0252 43.0 99.008499 131.0 101.023499 188.0 113.025398 94.0 119.034203 264.0 129.016403 25.0 139.038193 52.0 159.036301 139.0 166.042297 170.0 166.063904 85.0 167.061996 128.0 168.047501 100.0 168.057404 57.0 168.085602 86.0 214.906601 258.0 237.061798 999.0 257.919098 389.0 261.068604 36.0 272.055908 363.0 272.065704 181.0 276.888702 622.0 320.842804 236.0 320.856995 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341155 PEPMASS=542.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 363.085 Da; putative annotation: N/A; putative formula: C11H17N5O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_25_HILICneg:scan:14028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341155 SCANS=19616 59.014198 438.0 71.014297 271.0 73.029701 377.0 74.577103 143.0 89.024696 282.0 97.865196 170.0 101.025002 577.0 119.034897 174.0 143.036697 172.0 161.046295 999.0 162.050003 556.0 179.057007 353.0 221.066696 293.0 384.124115 514.0 426.138092 200.0 542.142883 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341156 PEPMASS=1027.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 848.2465 Da; putative annotation: N/A; putative formula: C56H40N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341156 SCANS=19617 59.014198 167.0 62.7257 64.0 71.014198 451.0 72.993401 156.0 78.959503 156.0 83.014198 82.0 85.0299 346.0 87.009201 399.0 89.024803 414.0 95.014503 149.0 99.045403 125.0 100.040802 149.0 101.0252 245.0 112.0411 70.0 113.025002 999.0 115.004898 103.0 117.0196 78.0 119.035698 199.0 125.025101 203.0 126.056297 90.0 127.040497 108.0 129.020096 134.0 131.034897 80.0 133.377304 65.0 139.039505 76.0 143.035904 136.0 154.051804 112.0 156.031006 94.0 161.045898 406.0 163.730896 69.0 179.057205 348.0 205.829498 74.0 305.087585 72.0 326.988403 66.0 341.108185 80.0 361.077789 80.0 382.608002 68.0 452.803101 64.0 462.299408 88.0 821.610596 66.0 1027.345703 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341157 PEPMASS=633.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 296.1874 Da; putative annotation: N/A; putative formula: C15H20N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3023:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341157 SCANS=19618 101.023804 115.0 113.029999 91.0 131.035599 287.0 143.033798 158.0 145.053299 186.0 149.0392 63.0 161.043304 135.0 205.073105 190.0 235.072906 80.0 277.094788 126.0 295.098114 86.0 296.107513 57.0 337.116699 999.0 338.129486 60.0 382.217712 85.0 409.122589 77.0 409.152191 116.0 410.136993 53.0 471.344696 36.0 472.34201 46.0 571.406921 51.0 587.328796 74.0 610.782227 55.0 633.418884 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341158 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B3:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341158 SCANS=19619 57.033901 223.0 59.013302 999.0 59.713799 176.0 75.0084 204.0 83.050003 312.0 85.029297 250.0 86.490097 177.0 89.025002 178.0 90.882896 196.0 97.065804 247.0 99.045502 272.0 127.001602 302.0 142.658493 192.0 151.076508 220.0 158.940598 237.0 189.370804 200.0 257.069092 198.0 257.104187 733.0 257.142914 215.0 257.589691 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341159 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 300.1371 Da; putative annotation: N/A; putative formula: C19H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341159 SCANS=19620 57.0336 216.0 59.012901 558.0 69.0336 149.0 71.012703 236.0 72.992203 504.0 73.028503 999.0 75.007599 270.0 83.0494 211.0 85.028198 256.0 87.007599 366.0 95.012802 175.0 95.049004 300.0 97.028503 437.0 99.0075 357.0 99.044197 190.0 109.028801 203.0 111.007698 188.0 111.044098 206.0 113.023399 235.0 115.038597 194.0 121.064796 189.0 123.044098 232.0 125.023804 214.0 125.060097 159.0 127.039398 162.0 135.044296 155.0 135.080597 154.0 137.060196 156.0 139.039093 246.0 149.060104 176.0 151.075302 163.0 161.059601 206.0 163.075302 158.0 165.055099 164.0 177.091904 162.0 193.086105 175.0 203.070801 176.0 218.793304 367.0 218.820206 533.0 229.087601 148.0 231.102707 157.0 245.117706 170.0 257.118011 212.0 269.117188 141.0 271.099396 147.0 271.132294 156.0 299.128906 214.0 317.139404 152.0 343.116089 203.0 359.151398 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341160 PEPMASS=391.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 198.0308 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341160 SCANS=19621 59.012501 250.0 59.015202 53.0 71.012398 200.0 73.028297 79.0 78.917603 452.0 78.921799 72.0 78.957703 181.0 80.915497 588.0 83.012497 75.0 85.028397 114.0 86.955704 74.0 87.0075 317.0 89.023399 141.0 90.160896 60.0 92.926804 101.0 94.923599 131.0 96.959 459.0 96.968903 101.0 98.060501 85.0 101.023201 326.0 110.974602 999.0 112.897003 67.0 113.023499 195.0 119.034401 83.0 129.0177 102.0 138.919693 82.0 161.044693 84.0 181.388 68.0 185.431503 78.0 193.071701 352.0 224.595901 63.0 317.054688 109.0 348.302704 78.0 355.124695 731.0 382.322815 72.0 391.057007 195.0 391.101196 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341161 PEPMASS=155.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 30.0118 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S1_W1:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341161 SCANS=19622 67.020103 253.0 70.996696 840.0 81.045197 186.0 97.041603 338.0 112.026802 364.0 112.0439 218.0 125.035004 999.0 126.983597 116.0 154.052704 256.0 155.062393 342.0 155.080093 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341162 PEPMASS=733.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341162 SCANS=19623 131.043503 26.0 144.066895 64.0 144.079407 11.0 145.071396 15.0 179.053894 36.0 221.071106 20.0 228.027298 200.0 229.030899 85.0 230.005005 14.0 323.096588 22.0 324.111511 16.0 341.117706 89.0 342.121307 22.0 383.122314 124.0 387.093903 18.0 405.100098 43.0 443.130096 51.0 485.152313 67.0 503.162415 358.0 503.190613 58.0 504.165802 999.0 504.210114 21.0 550.16748 78.0 588.118286 81.0 648.238586 15.0 649.047913 15.0 649.241577 213.0 665.218079 537.0 686.200195 16.0 687.196411 529.0 687.228821 150.0 733.198914 416.0 733.225586 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341163 PEPMASS=593.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 396.1046 Da; putative annotation: N/A; putative formula: C12H21N4O9P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098398_n:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341163 SCANS=19624 55.005199 43.0 55.327599 38.0 55.916199 37.0 59.012199 66.0 65.574799 44.0 78.957298 104.0 85.028397 65.0 87.007301 115.0 101.023201 62.0 108.274101 57.0 113.023201 87.0 115.056396 52.0 125.0233 75.0 126.983902 57.0 135.573105 49.0 137.023193 146.0 138.175507 53.0 153.0186 109.0 153.054901 155.0 159.784302 51.0 168.041702 764.0 181.013306 166.0 182.021393 218.0 183.029007 110.0 183.066193 329.0 184.988098 57.0 197.044998 822.0 289.073303 78.0 302.718689 61.0 326.065002 165.0 341.048706 36.0 341.087708 999.0 517.332092 57.0 525.162903 674.0 573.385376 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341164 PEPMASS=559.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 408.1788 Da; putative annotation: N/A; putative formula: C16H25N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098469_n:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341164 SCANS=19625 53.366402 52.0 59.012299 285.0 59.014702 48.0 68.578903 52.0 71.012299 223.0 71.337196 56.0 73.028 68.0 85.028 99.0 89.023003 779.0 89.692299 59.0 101.023102 227.0 103.044296 64.0 113.023201 144.0 133.0495 999.0 165.055099 376.0 175.096497 250.0 195.063995 85.0 443.193695 225.0 491.193695 172.0 534.697876 70.0 559.24353 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341165 PEPMASS=593.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 116.0098 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341165 SCANS=19626 51.709301 50.0 55.950298 54.0 59.0131 82.0 60.800201 46.0 62.739201 50.0 63.407501 53.0 63.8871 48.0 64.841698 51.0 65.4767 57.0 71.013199 119.0 71.099899 51.0 75.104599 55.0 77.318298 52.0 79.533798 47.0 82.570396 57.0 83.049797 210.0 85.693497 55.0 89.024101 98.0 90.880997 54.0 98.820801 56.0 102.362198 59.0 102.841698 57.0 103.003502 76.0 107.590797 61.0 109.029404 98.0 112.985603 67.0 113.023804 57.0 115.003502 205.0 116.928596 70.0 121.029404 167.0 127.258499 64.0 169.014206 208.0 187.039795 72.0 205.0867 310.0 231.029602 999.0 232.033096 150.0 294.878113 59.0 300.999207 126.0 311.128906 163.0 327.123993 224.0 368.959991 65.0 390.230896 77.0 411.108612 94.0 441.109497 77.0 450.640015 73.0 489.257812 62.0 512.859924 69.0 583.226196 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341166 PEPMASS=230.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 17.9446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:16041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341166 SCANS=19627 128.171799 321.0 157.922195 416.0 169.080307 537.0 170.035095 230.0 172.242599 730.0 187.001404 899.0 201.118103 289.0 212.152298 999.0 213.037994 721.0 214.083893 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341167 PEPMASS=607.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H5:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341167 SCANS=19628 59.0131 830.0 60.293598 168.0 61.02 169.0 71.013397 848.0 73.119797 165.0 79.323601 166.0 85.028999 172.0 89.0243 950.0 90.142601 143.0 99.0084 173.0 101.024399 736.0 103.585197 158.0 104.642403 189.0 113.024498 511.0 119.034798 337.0 119.077003 187.0 131.034897 297.0 169.050705 448.0 213.298996 211.0 235.670303 191.0 237.000702 216.0 313.145813 999.0 328.269409 200.0 389.797089 189.0 475.196991 336.0 554.308777 204.0 599.5354 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341168 PEPMASS=675.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 512.334 Da; putative annotation: N/A; putative formula: C33H44N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341168 SCANS=19629 53.2519 29.0 55.017899 19.0 57.0336 40.0 58.004902 11.0 59.012901 492.0 69.033798 60.0 71.0093 10.0 71.0131 213.0 72.9925 42.0 73.028801 260.0 75.007896 12.0 81.033798 21.0 83.0131 13.0 83.049599 32.0 85.0289 212.0 86.000397 101.0 87.008202 221.0 87.044601 81.0 89.023903 83.0 97.0289 11.0 99.008499 11.0 99.044502 23.0 101.024101 103.0 103.039703 93.0 109.029297 23.0 113.0243 30.0 115.039902 168.0 119.034798 34.0 125.024002 15.0 127.039902 77.0 127.112602 64.0 131.034805 247.0 141.091904 11.0 143.034805 280.0 145.050507 140.0 149.133301 53.0 151.1492 23.0 153.128006 13.0 163.061096 332.0 169.123306 999.0 195.138702 74.0 205.071594 459.0 213.149704 77.0 247.082108 80.0 291.108795 18.0 479.249298 649.0 505.265686 12.0 675.396423 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341169 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341169 SCANS=19630 55.0285 115.0 57.6474 99.0 59.012199 321.0 71.012299 265.0 73.027901 137.0 75.007004 296.0 82.072197 100.0 85.028 382.0 87.007103 160.0 87.431198 131.0 88.4963 106.0 89.022797 301.0 92.9263 346.0 94.923203 109.0 94.979401 128.0 96.958702 740.0 99.007004 256.0 101.022598 146.0 104.952301 255.0 105.017197 104.0 111.007401 107.0 113.022598 127.0 115.038696 206.0 115.662003 107.0 120.188004 105.0 125.023102 112.0 127.002098 783.0 129.018295 999.0 138.999298 141.0 139.050095 149.0 140.395203 117.0 141.018204 175.0 142.982803 144.0 144.151794 109.0 155.034195 177.0 156.901306 135.0 156.998596 271.0 157.013107 384.0 159.028397 370.0 161.044205 141.0 172.993103 667.0 173.044296 155.0 180.997101 116.0 187.024094 168.0 191.054993 237.0 197.066803 154.0 212.973099 137.0 219.067505 120.0 235.053894 108.0 250.953094 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341170 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 14.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S005:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341170 SCANS=19631 101.025803 952.0 111.061798 257.0 113.025398 143.0 113.033401 144.0 115.040497 216.0 119.0355 842.0 120.040001 224.0 131.046799 154.0 132.068695 155.0 134.060196 94.0 143.034805 162.0 143.044098 97.0 149.044495 165.0 149.051804 246.0 155.047104 999.0 161.048294 274.0 163.063202 905.0 171.041901 177.0 173.059296 960.0 173.126907 357.0 174.065796 303.0 175.023499 107.0 175.061005 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341171 PEPMASS=225.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 136.1367 Da; putative annotation: N/A; putative formula: C9H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E12:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341171 SCANS=19632 55.565102 53.0 58.0294 62.0 59.013199 352.0 59.2356 59.0 60.797199 58.0 62.5103 64.0 65.526001 63.0 65.948402 63.0 71.013298 220.0 89.024101 449.0 101.024399 86.0 113.024902 102.0 118.041397 67.0 130.087494 82.0 131.405304 77.0 158.367096 70.0 192.251404 68.0 207.150604 94.0 225.077499 142.0 225.114197 211.0 225.161102 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341172 PEPMASS=993.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 453.6104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06282018-2:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341172 SCANS=19633 78.957298 10.0 134.0495 16.0 150.973907 10.0 158.923004 16.0 211.007507 10.0 272.965698 32.0 328.040314 59.0 346.040588 27.0 408.011414 32.0 426.013489 27.0 540.049377 999.0 541.057007 27.0 662.10437 38.0 734.040588 10.0 871.58667 16.0 932.626282 27.0 933.160889 10.0 993.665527 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341173 PEPMASS=408.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 319.1349 Da; putative annotation: N/A; putative formula: C18H18N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341173 SCANS=19634 59.012501 843.0 59.933998 64.0 60.0158 177.0 64.620903 59.0 69.567497 137.0 69.571602 333.0 71.012497 558.0 72.015999 159.0 85.028099 135.0 86.031998 69.0 89.023201 276.0 96.778503 144.0 101.0233 201.0 102.026703 130.0 113.022797 85.0 119.0336 105.0 358.125885 85.0 367.7276 64.0 378.147888 188.0 386.599487 80.0 390.149994 113.0 408.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341174 PEPMASS=525.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 332.1577 Da; putative annotation: N/A; putative formula: C16H29O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341174 SCANS=19635 71.012604 28.0 89.023003 34.0 95.026703 10.0 101.023201 22.0 114.932899 54.0 116.927299 22.0 117.033501 52.0 119.033699 10.0 134.036301 628.0 149.060196 62.0 160.015701 57.0 161.023697 34.0 165.055206 13.0 169.0867 13.0 175.0392 131.0 178.027206 11.0 193.050003 999.0 349.150208 71.0 364.8461 11.0 525.228516 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341175 PEPMASS=547.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicoumaroyl Spermidine (delta mass: 111.4952 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341175 SCANS=19636 93.0382 21.0 101.061401 288.0 110.974701 35.0 119.047401 156.0 137.023102 322.0 141.089905 105.0 145.032501 80.0 175.008499 29.0 190.024704 137.0 197.040207 124.0 205.0495 174.0 267.156097 36.0 281.064789 259.0 290.186615 769.0 297.123505 133.0 298.121307 228.0 316.149689 78.0 316.1651 999.0 317.166595 353.0 436.212189 46.0 436.226013 529.0 437.237213 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341176 PEPMASS=306.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 127.0328 Da; putative annotation: N/A; putative formula: C3H5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_11_HILICneg:scan:10152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341176 SCANS=19637 58.759899 151.0 59.460899 170.0 71.014297 446.0 82.145798 193.0 84.014297 532.0 85.010498 325.0 93.530296 147.0 100.084602 149.0 100.253799 149.0 102.957397 522.0 113.0252 332.0 114.025398 314.0 115.020798 262.0 126.484596 141.0 144.035294 345.0 145.031998 196.0 156.035904 514.0 157.032501 216.0 186.045898 466.0 187.042297 281.0 216.057205 360.0 217.053604 392.0 237.1772 150.0 246.0672 313.0 247.063797 205.0 306.088715 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341177 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_8_Col_FR_0h_5ul_ddms2:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341177 SCANS=19638 50.0746 127.0 59.012901 999.0 68.809502 119.0 71.012802 332.0 73.028603 338.0 79.105598 130.0 85.028503 284.0 87.007797 182.0 92.142799 129.0 94.5298 127.0 96.959198 498.0 101.023598 292.0 101.257599 128.0 101.277397 117.0 113.023499 335.0 128.278198 120.0 130.313904 137.0 132.243103 140.0 138.994995 131.0 140.608795 138.0 142.490494 138.0 152.977707 339.0 153.671295 135.0 180.0755 126.0 187.134003 271.0 194.756805 121.0 219.233093 225.0 219.240494 172.0 221.066605 151.0 237.879898 127.0 239.070602 297.0 260.225708 129.0 261.603394 151.0 267.066315 742.0 267.091095 409.0 267.123993 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341178 PEPMASS=663.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 502.2953 Da; putative annotation: N/A; putative formula: C23H38N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341178 SCANS=19639 60.2966 68.0 60.491001 75.0 63.3214 68.0 71.012497 353.0 73.028 296.0 74.586098 69.0 85.028198 159.0 96.999001 79.0 101.023102 288.0 112.9842 195.0 113.023201 174.0 113.059601 165.0 126.054901 98.0 139.361496 71.0 159.029205 120.0 161.044693 972.0 191.055298 185.0 204.033905 362.0 205.035294 89.0 218.477203 75.0 282.711395 72.0 323.201996 227.0 363.233185 609.0 381.244385 554.0 455.28241 134.0 485.254089 261.0 543.300171 194.0 617.336609 374.0 663.339172 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341179 PEPMASS=421.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 268.0946 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341179 SCANS=19640 67.700401 11.0 69.699997 16.0 76.389 13.0 81.034599 35.0 93.034599 308.0 93.038101 14.0 97.0299 22.0 107.014 34.0 108.021896 18.0 109.029602 226.0 121.029701 37.0 125.024498 83.0 137.024506 999.0 145.029404 17.0 147.786407 12.0 147.899994 17.0 147.9086 29.0 147.918198 49.0 147.928406 34.0 147.938004 23.0 151.003799 86.0 152.011993 13.0 153.019394 626.0 162.897293 13.0 169.308502 14.0 173.497803 24.0 179.396194 14.0 202.078796 530.0 202.095901 150.0 202.100693 71.0 235.163193 12.0 242.058502 36.0 259.061798 17.0 283.082611 33.0 344.499512 11.0 365.484497 14.0 375.108887 97.0 392.944489 16.0 421.114197 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341180 PEPMASS=232.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 68.0109 Da; putative annotation: N/A; putative formula: CN4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341180 SCANS=19641 72.009102 32.0 88.040398 25.0 89.024399 95.0 98.061096 41.0 116.071602 13.0 142.050797 191.0 144.102905 14.0 147.044998 124.0 152.071594 14.0 160.061401 324.0 164.071503 999.0 170.082306 96.0 188.036499 10.0 188.092697 114.0 214.071594 26.0 232.028198 17.0 232.062698 21.0 232.082397 591.0 232.119003 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341181 PEPMASS=516.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 175.0962 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-64_NEG:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341181 SCANS=19642 131.082504 228.0 143.034897 12.0 161.046204 135.0 174.089005 999.0 175.092499 33.0 179.055099 102.0 221.067093 61.0 263.07901 34.0 281.089111 24.0 323.097992 18.0 337.078888 29.0 341.111694 407.0 342.112091 38.0 473.195404 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341182 PEPMASS=529.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 53.9994 Da; putative annotation: N/A; putative formula: H-2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096831_n:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341182 SCANS=19643 50.181099 87.0 59.012501 999.0 69.735199 103.0 71.012398 517.0 77.108398 111.0 80.127197 111.0 89.023201 553.0 97.999702 450.0 99.043999 124.0 101.023598 153.0 123.044098 473.0 131.0345 125.0 157.086197 201.0 167.033798 168.0 181.049301 152.0 209.045593 166.0 238.235504 150.0 303.126495 171.0 306.533203 131.0 320.12619 306.0 333.135193 199.0 342.349915 112.0 497.170197 121.0 529.163025 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341183 PEPMASS=469.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 128.0947 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_pool_2:scan:5988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341183 SCANS=19644 68.7491 11.0 68.994598 13.0 75.794998 12.0 101.023201 130.0 112.984802 42.0 124.039497 15.0 126.055603 11.0 145.062897 12.0 145.086304 13.0 145.097107 999.0 145.124695 14.0 146.101105 28.0 148.011795 11.0 157.097107 12.0 187.1082 47.0 217.1185 435.0 218.122192 22.0 229.1185 34.0 241.119202 26.0 246.200302 12.0 247.130096 31.0 253.119598 22.0 259.128387 22.0 262.015015 11.0 271.131592 20.0 289.140411 107.0 307.150391 275.0 308.153198 28.0 325.007507 11.0 379.170685 167.0 380.172913 12.0 469.203003 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341184 PEPMASS=313.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 144.0553 Da; putative annotation: N/A; putative formula: C6H4N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run175:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341184 SCANS=19645 137.024399 47.0 151.039993 999.0 151.047195 27.0 151.050797 23.0 153.019394 13.0 202.078796 27.0 267.108612 23.0 313.057007 11.0 313.092896 129.0 313.108185 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341185 PEPMASS=424.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060"" (delta mass: 114.0296 Da; putative annotation: N/A; putative formula: C5H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341185 SCANS=19646 57.033501 121.0 59.012798 404.0 71.012901 292.0 72.992104 243.0 73.028503 180.0 75.007698 230.0 78.958099 281.0 80.964203 229.0 83.012901 150.0 85.028503 306.0 87.007698 480.0 89.023399 268.0 96.959198 362.0 97.028503 161.0 99.007797 103.0 99.924797 129.0 100.039497 999.0 101.023399 337.0 103.919296 146.0 109.028801 128.0 110.023804 98.0 111.007896 99.0 111.044296 148.0 112.039497 597.0 113.023598 312.0 116.927696 301.0 119.034302 164.0 123.044502 103.0 124.039398 96.0 125.023499 144.0 127.039299 269.0 128.034195 175.0 129.0186 222.0 137.060196 98.0 138.055206 99.0 142.050705 107.0 145.049606 117.0 149.060394 107.0 151.075806 120.0 161.096802 118.0 189.128403 111.0 191.071503 103.0 202.071793 490.0 210.633698 161.0 231.1026 168.0 319.120514 103.0 337.093201 123.0 380.156799 839.0 381.119995 160.0 381.161285 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341186 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 204.1153 Da; putative annotation: N/A; putative formula: C13H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341186 SCANS=19647 57.033901 76.0 57.034302 68.0 59.013302 58.0 71.012199 155.0 71.012802 290.0 71.013298 412.0 71.013901 357.0 71.014503 216.0 71.014999 87.0 72.992104 68.0 72.992699 101.0 72.993301 97.0 72.993896 60.0 75.006897 100.0 75.0075 221.0 75.008102 352.0 75.008698 371.0 75.0093 245.0 75.009903 123.0 85.028297 75.0 85.028999 118.0 85.0298 116.0 85.030502 74.0 87.0075 75.0 87.008202 121.0 87.009003 131.0 87.009804 88.0 101.024498 65.0 113.025002 58.0 129.017899 64.0 129.019302 85.0 129.020706 66.0 157.101501 68.0 157.103394 60.0 159.117096 76.0 159.119003 69.0 175.111603 79.0 175.1138 77.0 177.032806 87.0 177.035004 319.0 177.037201 652.0 177.039505 999.0 177.041702 976.0 177.044006 624.0 177.046204 295.0 177.048401 87.0 399.156403 83.0 399.164001 123.0 399.171509 113.0 399.179108 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341187 PEPMASS=221.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALSOLINOL (delta mass: 43.9105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:6062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341187 SCANS=19648 59.014 23.0 79.957603 129.0 80.965401 31.0 105.058701 150.0 106.066399 17.0 149.048706 335.0 149.970093 392.0 150.056503 645.0 177.964905 41.0 178.051193 10.0 178.087799 999.0 198.497604 21.0 206.495193 13.0 210.994797 12.0 221.954803 145.0 221.9814 147.0 221.997406 178.0 222.024597 17.0 222.060699 22.0 222.077606 247.0 222.113205 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341188 PEPMASS=773.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 258.0772 Da; putative annotation: N/A; putative formula: C10H15N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3146:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341188 SCANS=19649 135.044998 40.0 173.048294 22.0 179.034302 169.0 180.038101 12.0 191.054596 228.0 335.074585 22.0 353.088104 999.0 354.089386 97.0 515.119385 386.0 516.124084 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341189 PEPMASS=474.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 133.0372 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341189 SCANS=19650 59.0135 35.0 59.0247 11.0 70.029701 11.0 71.013802 37.0 72.992897 17.0 73.029503 32.0 83.013702 14.0 86.024399 18.0 88.035004 11.0 88.040298 164.0 89.024399 85.0 89.043602 19.0 90.027496 13.0 90.044502 23.0 91.028603 17.0 97.029503 32.0 101.024399 143.0 102.027702 23.0 103.028702 30.0 113.024399 30.0 114.019699 124.0 114.027496 12.0 115.040001 17.0 119.034897 39.0 121.039299 13.0 130.062103 143.0 131.009705 16.0 131.066101 27.0 132.030197 999.0 132.066498 105.0 143.034897 45.0 145.039703 10.0 161.045395 166.0 162.048996 58.0 163.050095 78.0 179.056 101.0 180.059799 28.0 181.060898 54.0 221.066193 76.0 222.070297 35.0 223.071396 55.0 265.083008 20.0 343.124786 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341190 PEPMASS=907.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 758.4081 Da; putative annotation: N/A; putative formula: C51H54N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341190 SCANS=19651 68.295601 61.0 69.897903 67.0 71.013 827.0 73.028702 230.0 74.362701 86.0 83.013 97.0 85.028801 267.0 87.007797 81.0 89.023598 852.0 92.984703 63.0 95.013 84.0 99.007896 95.0 101.023598 787.0 103.0392 103.0 111.008003 112.0 112.5914 69.0 113.023598 609.0 114.933197 195.0 116.130203 77.0 116.927696 117.0 117.693901 70.0 119.034103 171.0 125.023804 164.0 129.018799 134.0 131.034393 395.0 143.034103 103.0 149.044998 307.0 161.0448 150.0 176.495102 67.0 186.991104 79.0 189.736404 71.0 191.055695 260.0 217.325302 73.0 363.613586 72.0 402.043488 73.0 467.300812 182.0 599.344177 96.0 611.340881 110.0 629.35437 323.0 761.39978 192.0 907.45752 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341191 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:5563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341191 SCANS=19652 115.68 22.0 128.202301 23.0 148.744003 31.0 148.755096 36.0 151.0392 64.0 165.054199 40.0 165.176895 26.0 166.828903 28.0 173.523102 89.0 173.535004 258.0 173.552002 184.0 173.564697 61.0 173.653198 30.0 177.489899 24.0 180.040497 24.0 183.1017 48.0 195.064407 382.0 199.5056 27.0 207.064407 107.0 207.846603 29.0 223.060196 69.0 225.191299 27.0 235.060104 54.0 271.059204 69.0 327.121399 154.0 343.074097 32.0 343.116486 398.0 344.122589 42.0 345.132385 999.0 346.135101 81.0 361.126801 63.0 363.143097 136.0 373.126404 142.0 374.17099 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341192 PEPMASS=304.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 125.0472 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089747:hops_ms2_target_neg:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341192 SCANS=19653 55.018799 85.0 57.0345 21.0 59.011799 12.0 59.013699 262.0 66.034897 14.0 71.013702 71.0 73.029404 56.0 83.013702 30.0 84.045403 21.0 85.029297 47.0 96.045303 25.0 98.060799 121.0 101.0242 132.0 110.060898 14.0 113.0242 22.0 125.024101 12.0 140.071198 33.0 142.050705 999.0 156.066101 19.0 168.066406 45.0 182.081696 16.0 184.061096 95.0 214.071701 251.0 304.10321 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341193 PEPMASS=657.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 180.0419 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341193 SCANS=19654 55.066502 80.0 58.034599 67.0 59.0131 131.0 59.7976 70.0 60.239399 69.0 70.222 81.0 70.6362 72.0 71.013298 98.0 74.789101 74.0 78.290497 70.0 81.266296 74.0 83.049797 143.0 85.618797 73.0 85.803802 88.0 89.0242 189.0 91.913597 200.0 94.051498 83.0 95.335701 80.0 107.9729 91.0 109.029404 178.0 117.3004 92.0 120.884903 91.0 121.029503 325.0 134.263 102.0 135.045197 979.0 148.517593 102.0 161.024307 276.0 161.061096 142.0 167.835297 86.0 169.014297 299.0 173.238297 91.0 177.055695 152.0 179.035202 204.0 201.890503 98.0 203.071304 999.0 205.086807 658.0 233.082108 100.0 261.058105 94.0 262.932312 87.0 270.662201 98.0 325.108398 605.0 327.124207 497.0 328.126709 125.0 355.117798 180.0 358.648987 94.0 489.154114 121.0 526.79187 121.0 613.997925 116.0 647.705322 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341194 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 21.0102 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_38_T10_NEG:scan:7872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341194 SCANS=19655 55.0182 168.0 57.033401 205.0 57.033798 242.0 57.034199 206.0 59.012402 153.0 59.012798 276.0 59.013199 340.0 59.013599 292.0 59.014099 166.0 61.987099 152.0 61.987598 201.0 61.987999 182.0 69.0336 235.0 69.034103 292.0 69.034599 269.0 69.035202 186.0 71.012199 167.0 71.012802 328.0 71.013298 433.0 71.013901 405.0 71.014503 263.0 73.028603 196.0 73.029198 224.0 73.0298 175.0 82.817802 194.0 82.818497 210.0 82.819199 167.0 83.011803 177.0 83.012604 493.0 83.013298 822.0 83.014 836.0 83.014702 529.0 83.015404 182.0 85.029099 246.0 85.0298 271.0 85.030502 201.0 87.043602 381.0 87.044403 718.0 87.045197 999.0 87.045898 801.0 87.0467 449.0 87.047501 184.0 110.027298 176.0 110.028397 253.0 110.029404 260.0 110.030502 196.0 131.080994 258.0 131.082397 332.0 131.083801 307.0 131.085297 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341195 PEPMASS=376.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Methyl-L-tyrosine (delta mass: 182.1662 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341195 SCANS=19656 66.623802 82.0 86.023598 12.0 88.039398 10.0 106.041397 22.0 107.049301 320.0 133.065002 53.0 150.091705 27.0 177.055206 33.0 194.081802 999.0 198.185898 147.0 224.201904 100.0 332.259003 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341196 PEPMASS=1188.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1009.6138 Da; putative annotation: N/A; putative formula: C71H75N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:6115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341196 SCANS=19657 83.012398 43.0 83.509499 20.0 85.028099 131.0 87.0075 375.0 89.023102 700.0 92.926804 33.0 95.012497 119.0 97.028397 149.0 97.8237 22.0 101.023201 808.0 108.8694 22.0 111.007401 24.0 113.023399 999.0 118.881401 20.0 119.033997 496.0 119.669296 23.0 125.023697 153.0 131.033997 156.0 143.034103 389.0 149.044998 182.0 159.028702 22.0 161.0448 220.0 174.806702 20.0 179.055496 355.0 180.672501 19.0 201.879807 28.0 233.066406 113.0 236.7892 27.0 250.953903 26.0 254.249298 26.0 255.232803 130.0 275.077698 24.0 280.264313 32.0 308.959198 23.0 316.338898 23.0 341.106415 23.0 516.47998 31.0 517.024109 23.0 521.349976 26.0 534.489929 771.0 646.493774 24.0 662.445312 24.0 696.54303 300.0 742.742188 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341197 PEPMASS=402.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 223.0339 Da; putative annotation: N/A; putative formula: C7H13NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341197 SCANS=19658 44.998402 64.0 59.011002 319.0 60.016102 128.0 61.985199 363.0 71.010696 319.0 72.011299 64.0 73.027397 255.0 74.031303 128.0 78.963303 64.0 81.033501 55.0 82.042397 55.0 83.011398 128.0 84.013199 55.0 85.029999 64.0 87.0047 128.0 89.0205 999.0 90.0298 64.0 95.0093 128.0 97.030899 255.0 98.028801 128.0 101.022102 882.0 102.021797 191.0 107.034599 64.0 113.022102 128.0 114.026802 191.0 115.0345 64.0 116.037498 64.0 119.034401 319.0 120.037804 255.0 125.020302 64.0 143.033997 191.0 144.037506 128.0 149.045898 64.0 161.046402 319.0 162.048492 191.0 178.876495 64.0 179.057007 566.0 179.877899 128.0 180.060806 370.0 180.887695 128.0 183.252396 55.0 191.016998 55.0 198.917007 55.0 207.887802 55.0 221.060593 128.0 222.072998 55.0 263.09079 55.0 341.094513 64.0 342.120514 191.0 401.971497 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341198 PEPMASS=425.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341198 SCANS=19659 71.014099 50.0 75.009003 362.0 79.140099 29.0 87.009499 60.0 95.014702 31.0 97.030701 139.0 98.375397 32.0 101.025398 57.0 111.119598 28.0 114.939697 26.0 131.035095 37.0 141.019501 48.0 161.044403 28.0 197.740799 31.0 208.184296 26.0 266.382111 32.0 268.694702 31.0 298.255188 29.0 312.316711 30.0 321.083008 54.0 357.104797 999.0 361.0784 40.0 379.084412 196.0 424.100098 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341199 PEPMASS=597.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 434.1213 Da; putative annotation: N/A; putative formula: C21H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341199 SCANS=19660 53.141201 188.0 59.013199 999.0 61.662899 213.0 71.013496 462.0 75.635902 195.0 85.029198 243.0 89.0243 547.0 94.926804 189.0 95.013901 191.0 101.024101 522.0 108.0215 382.0 113.024902 238.0 197.045502 454.0 389.162415 871.0 451.125 619.0 551.21167 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341200 PEPMASS=385.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 44.0043 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341200 SCANS=19661 71.013603 492.0 71.278397 94.0 71.751297 163.0 83.013199 166.0 89.023903 883.0 89.807701 109.0 91.019501 532.0 92.053299 116.0 101.023003 195.0 113.024399 181.0 119.0131 282.0 119.035202 492.0 119.264603 358.0 119.415604 101.0 121.0298 174.0 121.394699 138.0 147.011307 239.0 149.024704 804.0 149.292099 145.0 150.367996 98.0 164.047607 134.0 175.002808 456.0 179.052795 163.0 179.070694 246.0 190.027298 999.0 190.318405 87.0 191.028107 94.0 201.019806 145.0 205.050797 684.0 205.212906 98.0 205.339905 83.0 205.602707 101.0 206.055298 152.0 207.057098 192.0 208.041 261.0 219.066299 195.0 221.083496 500.0 223.064804 116.0 223.148193 101.0 232.038101 250.0 232.650604 145.0 235.066406 174.0 246.785797 119.0 247.062805 507.0 247.664398 141.0 259.500793 83.0 265.072693 203.0 289.077789 116.0 341.021515 87.0 341.108612 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341201 PEPMASS=681.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:10881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341201 SCANS=19662 71.013199 64.0 83.049797 377.0 89.024101 66.0 91.912102 85.0 91.914803 58.0 101.024399 62.0 109.825897 44.0 111.291 43.0 112.985802 76.0 116.928497 70.0 119.4636 43.0 147.559998 44.0 164.048096 211.0 169.014496 53.0 179.071503 157.0 188.048096 53.0 189.092194 498.0 190.027298 54.0 190.095703 71.0 205.050598 250.0 205.086899 48.0 206.058304 174.0 207.061798 65.0 208.037903 54.0 215.514801 44.0 220.190704 46.0 221.082001 407.0 222.085602 94.0 223.061295 846.0 224.064407 97.0 237.077499 178.0 247.061203 58.0 250.048996 48.0 265.071686 999.0 265.085388 73.0 266.075195 150.0 295.082489 305.0 295.134308 104.0 296.085693 60.0 296.13739 53.0 325.091888 338.0 326.097107 46.0 353.792908 54.0 366.396088 47.0 399.503693 44.0 407.760193 51.0 421.751007 45.0 551.308716 45.0 552.571228 45.0 553.997803 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341202 PEPMASS=913.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 752.4353 Da; putative annotation: N/A; putative formula: C43H65N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341202 SCANS=19663 71.012901 944.0 71.455498 44.0 72.992104 51.0 73.028397 49.0 83.012802 101.0 85.028503 228.0 89.023499 999.0 95.013199 83.0 96.979698 44.0 97.028297 68.0 101.023399 558.0 113.023499 521.0 119.034203 116.0 124.0159 120.0 125.023598 210.0 131.034103 123.0 143.033798 105.0 161.030807 66.0 161.044907 433.0 218.123596 435.0 291.960388 52.0 303.137085 70.0 303.172791 54.0 410.104797 50.0 412.03891 46.0 443.27951 43.0 733.417114 46.0 913.484985 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341203 PEPMASS=1065.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 886.4937 Da; putative annotation: N/A; putative formula: C46H70N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341203 SCANS=19664 74.143799 20.0 83.012703 32.0 85.028603 149.0 87.007797 24.0 89.023399 533.0 95.012901 86.0 95.276604 45.0 97.028397 36.0 99.007797 29.0 101.023399 353.0 102.1726 19.0 113.023499 479.0 119.034103 146.0 125.023201 49.0 126.905197 20.0 131.033798 75.0 142.026199 60.0 143.033798 104.0 149.044403 48.0 161.044601 327.0 161.996094 25.0 179.054794 81.0 221.552597 52.0 303.158203 24.0 497.365112 59.0 524.712524 25.0 563.39679 29.0 695.440674 175.0 707.432617 30.0 725.449524 51.0 857.491394 999.0 903.299377 27.0 1019.55188 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341204 PEPMASS=421.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 158.0213 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341204 SCANS=19665 59.012699 36.0 74.578102 26.0 85.028397 59.0 89.540398 28.0 91.3255 23.0 95.013298 31.0 109.630699 23.0 142.631897 25.0 174.031799 83.0 175.039902 61.0 191.033707 39.0 202.026306 55.0 203.034698 636.0 219.029205 84.0 224.995193 63.0 227.033493 27.0 245.045593 999.0 245.074295 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341205 PEPMASS=565.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 208.0612 Da; putative annotation: N/A; putative formula: C6H13N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341205 SCANS=19666 95.480202 11.0 313.171692 19.0 313.218811 564.0 315.19751 10.0 339.197998 22.0 357.208405 999.0 477.2547 24.0 521.236816 21.0 565.231323 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341206 PEPMASS=551.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 358.3235 Da; putative annotation: N/A; putative formula: C25H42O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C5:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341206 SCANS=19667 59.013802 312.0 59.0163 48.0 61.264702 54.0 70.456802 43.0 71.013901 257.0 71.107201 43.0 71.984802 41.0 72.993301 80.0 75.009201 151.0 85.030197 163.0 87.009399 137.0 95.0149 71.0 99.010002 72.0 113.025703 66.0 115.470901 43.0 122.038498 56.0 153.486893 45.0 193.989304 50.0 194.930893 62.0 201.873901 46.0 235.629898 49.0 333.316101 65.0 375.327393 648.0 405.069611 46.0 408.538208 45.0 543.309204 46.0 551.359375 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341207 PEPMASS=703.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 526.3281 Da; putative annotation: N/A; putative formula: C29H38N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341207 SCANS=19668 53.9016 170.0 57.033501 462.0 59.012798 999.0 68.994698 295.0 69.033699 181.0 71.012604 249.0 71.049103 210.0 72.992104 630.0 73.028503 230.0 74.023499 234.0 75.0075 458.0 76.779404 159.0 85.028297 195.0 87.007698 354.0 87.0438 237.0 95.049004 232.0 99.007301 462.0 99.043297 239.0 101.023201 173.0 111.080597 229.0 112.984398 665.0 113.023399 225.0 125.096001 205.0 139.075302 234.0 149.876495 160.0 151.075195 245.0 158.044403 210.0 158.298096 169.0 163.040497 195.0 171.117203 201.0 182.044403 257.0 213.001495 185.0 265.14801 213.0 275.165985 244.0 275.199493 181.0 289.144012 340.0 291.161713 240.0 299.1633 233.0 303.272095 244.0 303.305389 268.0 307.192902 186.0 331.190308 239.0 335.223114 495.0 351.21759 766.0 507.309601 374.0 525.324524 897.0 526.325317 311.0 667.352783 238.0 667.47467 329.0 703.43927 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341208 PEPMASS=188.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 23.9998 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341208 SCANS=19669 36.9631 83.0 41.001701 248.0 59.0093 999.0 61.985699 71.0 66.003403 83.0 72.0467 71.0 75.7005 71.0 77.010803 71.0 79.956497 83.0 80.957397 71.0 85.000099 71.0 85.994202 71.0 87.040001 71.0 89.009903 83.0 90.012497 83.0 93.006401 71.0 98.038803 83.0 99.9179 83.0 102.027802 166.0 108.039101 248.0 110.0541 71.0 115.032097 71.0 116.045799 680.0 117.018204 71.0 117.9627 71.0 120.991997 71.0 126.3731 71.0 129.054001 83.0 139.021606 71.0 142.065506 166.0 143.067398 71.0 143.626007 71.0 144.042297 331.0 144.352798 71.0 146.017502 83.0 155.979095 71.0 167.997192 71.0 170.014297 71.0 173.060593 71.0 188.013199 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341209 PEPMASS=675.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 478.1652 Da; putative annotation: N/A; putative formula: C18H31N4O7PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341209 SCANS=19670 50.902802 21.0 54.525002 19.0 57.033199 33.0 57.389301 23.0 59.012299 105.0 66.155197 27.0 71.012199 104.0 73.028 26.0 81.658997 23.0 83.048798 37.0 85.027397 23.0 88.423798 23.0 89.022797 283.0 99.007301 48.0 101.022697 53.0 113.022903 25.0 121.028 56.0 125.023003 82.0 149.045303 38.0 153.054306 187.0 182.021194 194.0 191.055405 34.0 197.044693 999.0 197.081207 87.0 233.067093 79.0 238.802002 27.0 293.087311 188.0 308.020813 25.0 310.94281 25.0 424.074188 27.0 460.912292 25.0 637.038086 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341210 PEPMASS=679.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 338.1217 Da; putative annotation: N/A; putative formula: C16H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341210 SCANS=19671 59.0159 266.0 89.026497 143.0 113.021202 31.0 119.0317 54.0 159.032806 25.0 161.046097 293.0 179.054993 171.0 222.047501 29.0 233.099792 45.0 251.114105 999.0 252.1185 95.0 293.122498 893.0 341.087189 36.0 341.104004 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341211 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 210.0992 Da; putative annotation: N/A; putative formula: C12H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:11693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341211 SCANS=19672 94.0298 303.0 99.927696 312.0 103.054298 317.0 147.044098 95.0 162.837494 398.0 164.071396 999.0 209.084702 226.0 328.221802 989.0 330.132111 567.0 374.186493 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341212 PEPMASS=505.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341212 SCANS=19673 57.122101 58.0 59.012501 385.0 59.221001 57.0 61.987099 311.0 61.989899 68.0 62.453098 58.0 71.012299 290.0 72.991501 113.0 75.028099 64.0 85.027802 91.0 86.204498 71.0 87.007004 100.0 87.043701 88.0 88.433098 61.0 89.022903 379.0 91.797096 154.0 101.023003 303.0 102.320396 69.0 109.028099 388.0 113.022903 252.0 119.0336 73.0 121.028 187.0 121.556 76.0 123.0438 713.0 135.0439 422.0 137.059204 102.0 139.038803 202.0 149.023193 999.0 151.039093 185.0 161.0233 248.0 161.0448 85.0 162.026306 78.0 163.039597 103.0 165.018906 189.0 167.033798 249.0 175.039993 67.0 179.033905 264.0 180.078003 88.0 181.012299 76.0 181.049896 690.0 181.085495 223.0 181.455994 64.0 193.070602 79.0 197.044601 173.0 223.060394 102.0 408.261993 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341213 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 82.0053 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341213 SCANS=19674 58.045399 56.0 59.0131 440.0 65.655899 54.0 69.033997 83.0 71.013298 999.0 72.992302 100.0 73.028999 196.0 73.032501 68.0 73.456497 60.0 79.957199 206.0 85.029198 195.0 87.008598 83.0 89.024101 739.0 96.9599 884.0 97.029099 111.0 99.008797 231.0 101.0243 314.0 106.3274 70.0 115.040199 88.0 119.450401 66.0 125.0242 460.0 131.035004 90.0 149.045502 87.0 183.520996 80.0 191.057098 93.0 220.146805 368.0 221.154404 540.0 233.066193 155.0 236.105698 337.0 242.751099 72.0 293.086395 79.0 293.178802 802.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341214 PEPMASS=605.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 426.3493 Da; putative annotation: N/A; putative formula: C29H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341214 SCANS=19675 59.012402 999.0 61.073101 282.0 71.012497 773.0 75.007401 604.0 78.619102 309.0 85.027901 502.0 85.445297 343.0 89.023201 872.0 94.9879 507.0 96.958397 652.0 112.9842 663.0 113.023598 613.0 118.157799 384.0 141.242294 351.0 148.053299 357.0 168.524506 410.0 170.242798 406.0 172.372498 382.0 175.078293 367.0 185.619293 357.0 252.971695 387.0 295.5961 392.0 388.977386 448.0 425.344788 502.0 605.413025 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341215 PEPMASS=375.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 210.1249 Da; putative annotation: Traumatic Acid - 40.0 eV; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341215 SCANS=19676 57.0331 34.0 59.012402 68.0 59.834301 10.0 61.058201 12.0 65.427696 11.0 65.4842 12.0 71.012497 32.0 72.991699 184.0 75.007301 195.0 76.43 14.0 83.848602 12.0 85.027901 53.0 89.022797 18.0 91.797302 27.0 91.8032 28.0 95.1717 14.0 99.007202 29.0 101.022797 13.0 109.028503 24.0 111.079903 19.0 117.033401 16.0 123.043701 38.0 129.018005 83.0 135.043701 107.0 137.023499 20.0 145.155106 15.0 146.135498 13.0 147.009506 15.0 147.028595 163.0 148.015503 83.0 149.023605 17.0 151.038803 43.0 165.039307 363.0 165.127304 276.0 178.025604 20.0 179.033798 104.0 180.038193 14.0 180.271805 14.0 183.121201 30.0 183.137894 999.0 197.044693 198.0 209.117905 29.0 227.128204 267.0 229.661804 17.0 244.0298 12.0 255.064194 19.0 329.067993 18.0 362.758698 17.0 375.114197 24.0 375.164886 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341216 PEPMASS=559.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 330.0371 Da; putative annotation: INOSINE 5'-MONOPHOSPHATE; putative formula: C10H11N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2H:scan:4078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341216 SCANS=19677 52.362301 24.0 54.497501 27.0 67.264603 29.0 73.174004 26.0 74.9786 24.0 78.768402 36.0 78.958702 568.0 96.969299 306.0 116.971603 90.0 135.030502 115.0 141.016006 34.0 141.398193 24.0 150.979904 56.0 158.925095 172.0 166.078094 27.0 173.455399 59.0 173.464294 104.0 192.990402 39.0 211.000504 74.0 230.945999 37.0 272.956787 66.0 280.954987 25.0 290.966614 30.0 341.0448 25.0 341.168304 29.0 347.03949 999.0 408.996094 46.0 559.047913 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341217 PEPMASS=471.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 130.027 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F4:scan:61 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341217 SCANS=19678 50.3969 33.0 56.3204 36.0 59.013199 83.0 71.013298 180.0 72.992699 92.0 75.008301 43.0 85.029099 188.0 87.0084 39.0 89.0243 137.0 91.552498 39.0 91.638199 43.0 101.024399 140.0 113.024696 95.0 128.0354 999.0 128.959793 51.0 129.019608 419.0 129.039093 397.0 131.034607 49.0 143.035095 50.0 160.741699 46.0 161.046204 49.0 164.649094 43.0 168.766098 42.0 197.476807 42.0 336.769592 52.0 471.135193 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341218 PEPMASS=1059.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 880.4831 Da; putative annotation: Bacoside X; putative formula: C46H72O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341218 SCANS=19679 80.173798 19.0 83.012802 48.0 85.028503 279.0 87.007599 53.0 89.023399 644.0 95.012901 147.0 96.9589 38.0 97.028397 58.0 99.720299 34.0 101.023399 411.0 113.023399 999.0 113.032402 37.0 113.745796 20.0 117.726501 22.0 119.034203 115.0 124.0159 24.0 125.023399 104.0 131.033798 86.0 142.026093 145.0 143.034103 222.0 143.1996 22.0 149.044495 49.0 161.0448 272.0 179.055695 166.0 209.084503 55.0 217.072006 28.0 300.498505 19.0 303.130798 47.0 303.173889 38.0 423.273804 19.0 423.326508 106.0 441.338409 358.0 469.329407 34.0 537.358582 61.0 555.376526 24.0 567.370422 154.0 585.380981 383.0 603.388306 56.0 691.442322 28.0 717.4245 229.0 735.431213 200.0 747.430786 197.0 749.367981 21.0 765.449829 26.0 853.49939 41.0 897.280212 28.0 897.487 877.0 897.692505 28.0 909.493225 31.0 1059.536865 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341219 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 248.1429 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341219 SCANS=19680 59.018299 673.0 69.035599 233.0 71.0159 236.0 89.024002 727.0 95.020599 205.0 96.960503 345.0 101.030403 70.0 134.043106 162.0 203.149094 999.0 247.130905 661.0 247.147507 441.0 265.147888 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341220 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 238.1207 Da; putative annotation: 5-((1E,3E)-Hepta-1,3-dien-1-yl)-1,2,3-trihydroxycyclopentanecarboxylic acid; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341220 SCANS=19681 57.0336 167.0 58.1236 19.0 58.4319 22.0 59.012901 163.0 60.005001 20.0 61.987202 62.0 62.7729 22.0 64.426804 20.0 71.012901 130.0 74.023399 30.0 79.686096 21.0 89.023399 214.0 101.023598 130.0 113.023201 70.0 119.033997 111.0 128.034302 32.0 135.080505 27.0 151.039398 43.0 164.931702 23.0 175.112 61.0 179.055405 35.0 193.122192 103.0 198.209702 26.0 219.101501 39.0 221.046204 108.0 237.085907 49.0 237.1129 825.0 301.119202 29.0 302.122009 50.0 337.179291 41.0 352.217712 27.0 385.177307 22.0 385.253296 22.0 399.16571 317.0 417.175415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341221 PEPMASS=437.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.0398 Da; putative annotation: N/A; putative formula: C13H11O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341221 SCANS=19682 57.034199 10.0 59.013802 52.0 71.013702 46.0 72.992996 17.0 75.008698 30.0 78.958801 11.0 85.029404 102.0 87.008598 18.0 89.024101 21.0 95.013702 38.0 99.008797 47.0 103.003601 29.0 113.024399 267.0 115.003197 18.0 117.019096 33.0 129.019608 15.0 152.996094 33.0 168.533493 11.0 175.024506 27.0 245.001007 26.0 246.009705 23.0 261.003296 21.0 261.009308 15.0 261.032288 999.0 369.225403 14.0 401.218994 17.0 437.062714 14.0 437.237091 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341222 PEPMASS=258.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 73.0396 Da; putative annotation: N/A; putative formula: H3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_3:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341222 SCANS=19683 74.023598 32.0 80.964104 140.0 84.044403 85.0 85.028397 30.0 100.039299 28.0 101.059799 13.0 111.019096 48.0 112.984596 21.0 124.026802 29.0 128.034302 38.0 128.070602 728.0 129.054596 69.0 129.074005 31.0 142.122299 60.0 152.021698 572.0 152.035797 18.0 152.107193 40.0 153.025299 93.0 154.991394 44.0 156.0168 22.0 167.001801 12.0 167.045303 999.0 167.079895 14.0 168.048904 191.0 169.050293 14.0 170.117599 134.0 171.120193 18.0 174.997894 52.0 177.029907 14.0 177.054504 40.0 179.033905 211.0 181.024002 34.0 188.012695 15.0 192.988602 15.0 194.032394 25.0 194.093002 41.0 195.004501 12.0 195.035995 12.0 196.096603 57.0 209.056503 46.0 214.107605 919.0 214.158005 12.0 215.110901 62.0 218.028793 20.0 238.992798 13.0 240.087601 43.0 242.054398 25.0 257.077606 453.0 258.076385 73.0 258.097809 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341223 PEPMASS=1289.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 774.7023 Da; putative annotation: N/A; putative formula: C50H95O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341223 SCANS=19684 135.043793 24.0 161.023102 47.0 173.045197 26.0 177.090302 16.0 179.033798 73.0 191.055206 999.0 192.058197 37.0 199.940399 10.0 203.031097 20.0 216.977997 16.0 241.000702 37.0 255.063507 11.0 306.200409 11.0 315.900604 12.0 335.081207 15.0 353.087402 351.0 354.089905 45.0 366.056793 10.0 367.138397 12.0 375.070099 32.0 490.143707 10.0 515.119324 237.0 516.125977 37.0 519.236084 11.0 595.135315 17.0 717.161499 13.0 929.162109 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341224 PEPMASS=599.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 450.1364 Da; putative annotation: N/A; putative formula: C16H30N6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341224 SCANS=19685 60.790298 114.0 67.247498 111.0 71.012703 602.0 89.0233 230.0 101.023598 150.0 113.0233 607.0 123.055 107.0 128.033905 315.0 131.033905 423.0 133.121597 101.0 221.336502 168.0 245.066193 356.0 263.077393 999.0 335.100586 127.0 395.118286 175.0 409.813599 119.0 454.512085 123.0 467.136993 150.0 488.786102 124.0 494.416107 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341225 PEPMASS=375.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 226.0956 Da; putative annotation: N/A; putative formula: C10H14N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341225 SCANS=19686 59.012798 854.0 61.987301 920.0 71.012703 548.0 87.007797 159.0 89.023598 871.0 101.023399 252.0 113.0233 161.0 114.054901 999.0 115.058403 160.0 122.500198 153.0 130.086197 476.0 131.033997 227.0 141.900406 125.0 154.384399 141.0 172.734695 160.0 173.935806 140.0 177.065903 256.0 184.5448 147.0 213.124207 964.0 221.858398 284.0 260.106506 145.0 277.157898 175.0 285.146301 299.0 312.157196 408.0 331.150909 716.0 375.124115 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341226 PEPMASS=384.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 191.0381 Da; putative annotation: N/A; putative formula: C6H5N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341226 SCANS=19687 59.0131 348.0 64.969498 32.0 69.034103 24.0 71.013199 122.0 72.9925 161.0 73.0289 34.0 75.008202 130.0 79.956902 113.0 80.964699 27.0 85.029099 421.0 85.6968 24.0 87.008301 41.0 89.024101 33.0 93.034302 55.0 95.013603 120.0 96.9599 32.0 99.008499 48.0 101.024399 40.0 102.325203 22.0 103.003502 55.0 113.024498 724.0 114.028 28.0 116.857399 24.0 124.007202 46.0 124.289299 25.0 129.019196 50.0 131.035202 37.0 131.822296 27.0 137.024704 279.0 141.001801 515.0 157.015198 42.0 163.113007 100.0 175.024796 94.0 193.035507 248.0 194.039902 29.0 196.698395 26.0 198.059494 999.0 198.179199 27.0 199.063507 37.0 201.022797 111.0 207.102402 171.0 208.106598 43.0 216.9897 153.0 233.5746 46.0 234.071503 211.0 234.573593 41.0 236.996902 39.0 316.085907 798.0 383.173492 52.0 384.151001 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341227 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_070:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341227 SCANS=19688 57.033401 690.0 59.012699 999.0 69.033798 184.0 71.012497 213.0 71.049202 208.0 72.991798 671.0 73.028099 571.0 80.963799 340.0 83.048698 263.0 85.027901 431.0 87.007301 838.0 87.043701 327.0 95.048599 248.0 96.958504 191.0 97.028099 257.0 97.064201 312.0 99.007004 218.0 99.043297 334.0 101.022903 226.0 109.064003 286.0 111.043297 334.0 113.022697 344.0 113.058899 303.0 115.0383 295.0 121.063797 257.0 123.043098 194.0 123.079498 273.0 125.023399 178.0 125.059097 389.0 126.903099 380.0 127.038498 276.0 127.075302 195.0 135.079605 242.0 137.059097 219.0 137.094604 225.0 139.075302 302.0 141.054703 202.0 149.095398 294.0 151.0746 223.0 151.112503 179.0 153.089706 238.0 163.110397 194.0 165.090195 306.0 175.109695 215.0 177.126907 362.0 191.106094 201.0 191.142303 354.0 193.121704 181.0 203.105499 211.0 235.129898 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341228 PEPMASS=359.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 270.0456 Da; putative annotation: N/A; putative formula: C6H6N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:5293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341228 SCANS=19689 58.005299 67.0 58.005501 95.0 58.005798 82.0 59.012901 83.0 59.0131 166.0 59.013302 253.0 59.013599 248.0 59.013802 158.0 59.014 73.0 71.012901 175.0 71.013199 382.0 71.013397 607.0 71.013702 639.0 71.014 425.0 71.014297 215.0 71.014603 61.0 72.9925 114.0 72.992798 164.0 72.993103 143.0 72.993401 87.0 80.964203 217.0 80.9645 532.0 80.964897 874.0 80.965202 999.0 80.9655 701.0 80.965897 378.0 80.966202 116.0 85.028801 74.0 85.029198 125.0 85.029602 145.0 85.0299 102.0 89.023399 103.0 89.023804 228.0 89.0242 361.0 89.024597 376.0 89.025002 248.0 89.025398 124.0 101.0233 63.0 101.023804 118.0 101.0243 169.0 101.024696 148.0 101.0252 90.0 113.023804 67.0 113.024399 88.0 113.024902 69.0 119.034698 70.0 149.045105 93.0 149.045898 95.0 149.046799 62.0 169.050903 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341229 PEPMASS=230.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ala (delta mass: 71.0373 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:5209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341229 SCANS=19690 61.987598 33.0 61.9879 50.0 61.988098 50.0 61.9883 31.0 70.029198 38.0 70.029503 54.0 70.0298 46.0 70.030098 27.0 74.0242 44.0 74.024498 65.0 74.024803 59.0 74.025101 36.0 87.055298 45.0 87.055702 129.0 87.056099 219.0 87.056396 272.0 87.056801 202.0 87.057198 114.0 87.057602 34.0 88.038803 33.0 88.0392 117.0 88.039597 382.0 88.040001 705.0 88.040398 999.0 88.040703 867.0 88.0411 527.0 88.041496 212.0 88.041901 53.0 98.061203 26.0 99.008698 27.0 115.086304 42.0 115.086899 82.0 115.087502 123.0 115.088097 117.0 115.088699 73.0 115.089302 33.0 141.065598 29.0 141.066406 47.0 141.0672 52.0 141.067993 35.0 186.122803 33.0 186.123993 58.0 186.125198 74.0 186.126404 55.0 186.127594 31.0 230.111694 40.0 230.113297 69.0 230.115005 87.0 230.116592 66.0 230.118301 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341230 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341230 SCANS=19691 50.0233 72.0 51.349998 61.0 59.0121 353.0 69.360901 61.0 71.012199 323.0 85.027397 80.0 89.022903 108.0 101.022697 94.0 113.022003 74.0 118.967499 114.0 121.049004 96.0 134.583603 80.0 214.097702 73.0 218.251602 77.0 283.102814 163.0 283.264099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341231 PEPMASS=621.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 458.2872 Da; putative annotation: N/A; putative formula: C29H38N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341231 SCANS=19692 50.137199 25.0 55.018002 18.0 57.0336 39.0 58.0051 15.0 59.012901 516.0 69.033798 45.0 71.013 197.0 72.992401 36.0 73.028702 278.0 81.033897 23.0 83.013199 13.0 83.0495 19.0 85.0289 193.0 86.000298 105.0 87.008202 249.0 87.044601 94.0 89.023903 80.0 97.029099 11.0 99.008301 17.0 99.044701 30.0 101.024101 103.0 103.039703 100.0 109.029198 20.0 113.024399 20.0 115.039902 218.0 119.034599 40.0 127.039902 79.0 131.034698 237.0 141.083496 18.0 141.091904 999.0 143.034698 296.0 145.0504 139.0 159.102493 15.0 163.061005 361.0 169.123199 260.0 187.134003 50.0 205.071503 456.0 247.082199 92.0 291.108185 20.0 311.2229 29.0 451.218109 558.0 479.249298 120.0 621.348389 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341232 PEPMASS=425.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 260.2135 Da; putative annotation: N/A; putative formula: C18H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:13338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341232 SCANS=19693 54.106701 55.0 56.955799 53.0 64.618797 59.0 70.3498 50.0 71.013802 68.0 73.711502 73.0 75.008202 268.0 78.547401 67.0 78.958298 60.0 80.968399 56.0 85.029099 121.0 87.0214 67.0 90.002403 61.0 96.532501 59.0 98.578003 62.0 99.008499 108.0 112.985603 151.0 129.019302 121.0 132.596893 70.0 137.176498 63.0 137.873199 67.0 147.0298 325.0 148.075897 66.0 152.093002 65.0 211.149307 73.0 218.673294 67.0 231.320404 66.0 248.427994 67.0 277.216888 999.0 278.220886 256.0 326.275787 68.0 375.025604 79.0 405.070709 82.0 415.048004 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341233 PEPMASS=257.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 108.0935 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341233 SCANS=19694 55.017399 33.0 57.033199 103.0 57.374199 11.0 59.009399 29.0 59.012501 961.0 60.894199 14.0 63.452702 12.0 69.033096 32.0 71.012398 31.0 71.048698 222.0 73.757004 12.0 81.596001 12.0 83.048897 25.0 83.433403 11.0 85.487297 14.0 90.430901 15.0 95.048599 23.0 97.028099 38.0 97.064499 118.0 99.007401 82.0 101.7845 14.0 103.274399 12.0 109.064201 35.0 113.196602 14.0 119.760803 13.0 123.080498 83.0 125.095901 999.0 125.105499 27.0 135.044098 18.0 135.080505 14.0 142.025803 21.0 151.111206 14.0 153.090897 58.0 153.127502 29.0 163.111603 232.0 169.086502 17.0 179.106903 40.0 181.122192 346.0 188.995193 13.0 207.101898 276.0 211.831604 15.0 213.055603 19.0 214.025696 14.0 216.989304 78.0 225.112305 165.0 257.044891 52.0 257.116089 14.0 257.139191 42.0 257.175903 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341234 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 232.0742 Da; putative annotation: N/A; putative formula: C6H12N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341234 SCANS=19695 57.033699 246.0 59.012901 681.0 69.0336 178.0 71.012802 459.0 72.992104 696.0 73.028397 754.0 75.007797 545.0 81.033699 161.0 83.013199 150.0 83.0494 160.0 85.028603 395.0 87.007797 595.0 87.044098 221.0 89.023399 182.0 95.049202 213.0 97.028503 223.0 99.007698 216.0 99.044502 295.0 101.023499 400.0 109.028503 214.0 109.064796 230.0 111.044403 316.0 113.023598 312.0 113.0597 201.0 115.0392 204.0 121.0653 167.0 123.044601 320.0 125.059998 299.0 127.039703 203.0 131.034607 152.0 135.081207 188.0 137.060104 310.0 139.039093 190.0 139.075897 182.0 149.060104 191.0 151.076096 184.0 153.054398 229.0 163.075897 261.0 165.055206 160.0 165.091797 173.0 177.0914 178.0 193.085693 161.0 203.1073 166.0 219.102295 215.0 219.198593 623.0 231.065903 252.0 247.099106 157.0 261.115204 175.0 303.15509 181.0 443.145691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341235 PEPMASS=299.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 79.0157 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep2:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341235 SCANS=19696 59.013802 191.0 71.013802 99.0 73.029503 30.0 83.013702 14.0 85.029503 24.0 87.008797 33.0 89.024399 310.0 99.008698 14.0 101.024399 265.0 113.024399 108.0 116.928703 22.0 119.035004 109.0 122.906898 56.0 131.035095 14.0 143.035004 36.0 143.071396 14.0 149.045593 15.0 151.026306 15.0 161.045502 145.0 170.883804 14.0 172.885895 14.0 179.056107 63.0 186.929504 50.0 186.968506 48.0 187.941895 26.0 190.858704 30.0 191.856598 51.0 192.929001 49.0 201.070908 114.0 202.074493 18.0 202.078796 436.0 203.082001 45.0 203.087204 49.0 220.923996 43.0 230.886795 49.0 230.955399 68.0 231.087402 29.0 234.885605 18.0 252.842499 15.0 252.895599 279.0 253.092804 999.0 253.895096 18.0 270.905792 49.0 298.804993 17.0 299.044312 20.0 299.113892 15.0 299.150604 17.0 299.186188 24.0 299.222412 21.0 299.259308 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341236 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 11.9995 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:4098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341236 SCANS=19697 57.033199 246.0 69.089401 97.0 71.012497 490.0 83.012901 116.0 85.028297 308.0 87.007599 219.0 89.023102 448.0 89.083397 129.0 101.023102 164.0 111.007797 286.0 129.018295 999.0 147.029007 780.0 167.231003 118.0 175.455795 141.0 177.091599 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341237 PEPMASS=563.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 60.0806 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2576:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341237 SCANS=19698 88.039703 66.0 89.022598 28.0 113.025597 53.0 116.017197 140.0 130.061401 125.0 161.045105 25.0 179.055801 94.0 209.0495 29.0 256.108887 16.0 296.131805 17.0 300.996185 69.0 312.007507 71.0 315.151398 71.0 324.209015 180.0 341.1091 525.0 366.213593 201.0 398.192413 100.0 419.127289 61.0 432.174713 999.0 503.15921 729.0 503.18811 78.0 563.244629 154.0 563.290222 47.0 563.338379 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341238 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 58.0058 Da; putative annotation: N/A; putative formula: C2H2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B4_Apple_Apple1:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341238 SCANS=19699 57.033901 128.0 59.0131 62.0 61.9879 25.0 69.033997 35.0 72.992401 105.0 75.008301 108.0 83.050003 39.0 85.029503 32.0 97.029297 110.0 97.065598 68.0 107.050301 78.0 109.029701 262.0 109.066101 34.0 116.897202 34.0 121.065804 34.0 123.0457 85.0 123.082001 114.0 125.061203 64.0 127.000397 28.0 139.039902 79.0 139.075699 84.0 142.9944 29.0 148.016693 169.0 149.060196 96.0 150.031906 544.0 151.040802 40.0 152.0121 30.0 152.047607 25.0 153.019699 30.0 153.055496 242.0 163.004501 136.0 163.039902 158.0 165.018494 121.0 165.056702 24.0 166.026398 178.0 167.072296 88.0 167.107101 26.0 170.9888 81.0 178.027603 436.0 181.014404 406.0 181.050995 275.0 182.021301 161.0 183.066605 37.0 190.995605 34.0 193.049896 168.0 196.037994 999.0 211.001495 115.0 211.021805 23.0 211.0625 909.0 211.097504 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341239 PEPMASS=263.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-4-(3,4-Dihydroxyphenyl)-3-buten-2-one (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-4_IR002__089:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341239 SCANS=19700 57.032799 13.0 65.985603 11.0 78.787697 11.0 82.450302 12.0 82.9524 35.0 105.702003 16.0 105.7089 14.0 107.048698 20.0 127.381897 16.0 134.035797 59.0 135.043793 136.0 145.192596 14.0 149.059204 28.0 177.054596 999.0 201.053207 23.0 219.065704 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341240 PEPMASS=248.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 42.001 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:6625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341240 SCANS=19701 127.866699 125.0 160.045395 514.0 188.044495 456.0 189.052704 203.0 204.074799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341241 PEPMASS=755.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 562.3059 Da; putative annotation: N/A; putative formula: C31H47O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:6852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341241 SCANS=19702 59.0121 30.0 71.0121 58.0 85.027901 26.0 89.022797 30.0 96.958397 26.0 101.022797 45.0 113.022797 36.0 117.032898 16.0 119.0336 13.0 132.020004 14.0 134.035904 309.0 149.059402 55.0 160.015198 268.0 161.023407 11.0 161.043793 20.0 175.038803 933.0 193.0495 999.0 235.060898 20.0 417.250214 11.0 561.292786 18.0 577.301025 31.0 579.304321 21.0 755.350525 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341242 PEPMASS=405.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 162.0595 Da; putative annotation: N/A; putative formula: C10H11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:11248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341242 SCANS=19703 61.9869 33.0 143.048996 21.0 171.044006 24.0 197.023895 11.0 198.031403 22.0 199.039307 384.0 200.042496 48.0 201.018295 10.0 215.034393 29.0 243.029602 999.0 244.033096 138.0 281.09491 12.0 311.104095 33.0 329.11499 10.0 405.081604 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341243 PEPMASS=323.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341243 SCANS=19704 57.033199 52.0 57.171902 29.0 59.012501 273.0 69.2799 35.0 70.239098 29.0 71.012398 163.0 72.991798 41.0 75.007301 110.0 77.002998 33.0 81.3228 34.0 85.028099 281.0 87.007401 117.0 89.023003 92.0 94.245796 34.0 95.012398 56.0 99.007401 157.0 113.023201 196.0 117.018204 47.0 131.996201 38.0 147.080307 999.0 243.065796 140.0 323.114594 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341244 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E10:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341244 SCANS=19705 57.033798 207.0 59.0131 136.0 68.997597 314.0 69.033997 93.0 69.111198 41.0 71.0131 102.0 71.049599 53.0 73.028999 110.0 75.9683 45.0 76.751297 58.0 81.034401 58.0 81.070396 290.0 81.224503 48.0 83.013199 68.0 83.049797 341.0 85.029198 324.0 87.008499 137.0 87.0448 382.0 95.049896 98.0 97.029297 92.0 97.065903 124.0 99.044998 150.0 101.0606 104.0 105.417999 53.0 109.029404 85.0 109.065697 132.0 111.045097 122.0 113.024498 83.0 113.061203 77.0 115.0401 49.0 123.045097 999.0 123.081596 71.0 125.060799 313.0 125.097099 81.0 127.0774 70.0 131.086304 87.0 133.065796 62.0 141.055893 148.0 141.092697 56.0 143.214905 52.0 151.076401 541.0 151.112106 86.0 157.787292 49.0 165.019394 120.0 165.055695 61.0 169.051498 52.0 169.087601 126.0 180.042801 156.0 195.0672 117.0 210.742096 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341245 PEPMASS=929.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 766.439 Da; putative annotation: N/A; putative formula: C40H54N12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341245 SCANS=19706 83.017097 61.0 85.027702 56.0 87.043404 29.0 95.212898 32.0 101.022499 82.0 103.0392 60.0 108.054001 49.0 113.024597 353.0 115.042702 65.0 119.034599 148.0 131.034195 86.0 133.066895 29.0 143.032593 91.0 145.050598 47.0 161.045395 129.0 163.061203 658.0 167.076401 46.0 179.053802 53.0 183.041397 34.0 205.068497 313.0 206.079605 28.0 227.057098 40.0 247.081802 802.0 254.981003 26.0 256.652191 33.0 267.023712 66.0 274.072601 28.0 279.202393 39.0 286.823486 51.0 287.129211 30.0 292.1586 34.0 307.105988 28.0 328.991486 41.0 331.098602 30.0 352.987213 26.0 354.164215 27.0 390.047699 60.0 391.187012 50.0 400.177185 34.0 414.13031 29.0 458.151794 30.0 493.065887 43.0 526.307983 29.0 561.001709 40.0 591.351318 52.0 737.407227 253.0 738.433716 32.0 865.455322 47.0 883.468872 999.0 884.479614 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341246 PEPMASS=264.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 101.0473 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:5373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341246 SCANS=19707 59.013302 576.0 68.477501 84.0 71.013496 556.0 72.380203 82.0 72.992599 132.0 80.284302 87.0 81.980103 85.0 85.029404 114.0 89.0242 999.0 100.040199 200.0 101.024597 297.0 103.039902 91.0 119.034599 203.0 127.040001 119.0 127.583397 75.0 145.0495 173.0 146.985001 95.0 154.062103 346.0 163.061203 241.0 186.294006 86.0 263.993103 173.0 264.108612 927.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341247 PEPMASS=479.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 300.1935 Da; putative annotation: N/A; putative formula: C16H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:9374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341247 SCANS=19708 50.049 201.0 51.146702 213.0 59.013199 456.0 69.2155 228.0 71.013298 634.0 84.595497 289.0 86.2873 267.0 87.162498 257.0 87.659698 266.0 89.024002 999.0 91.9132 345.0 101.024399 671.0 103.123901 238.0 103.320297 246.0 108.356499 229.0 113.024498 430.0 116.952499 275.0 119.035202 344.0 122.0149 250.0 133.755905 299.0 157.401505 260.0 161.045593 422.0 169.014297 984.0 174.492294 282.0 176.609497 247.0 231.727203 279.0 252.822998 269.0 263.279694 293.0 268.843811 284.0 277.033508 297.0 279.459198 295.0 291.023193 274.0 315.832611 298.0 405.746613 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341248 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 52.99 Da; putative annotation: N/A; putative formula: C2H-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341248 SCANS=19709 71.013901 42.0 71.050201 10.0 79.957497 23.0 80.964996 15.0 86.024597 109.0 88.040604 368.0 89.043602 14.0 91.022102 50.0 93.0345 71.0 96.960297 59.0 119.049797 83.0 139.039597 19.0 146.061295 16.0 146.082199 188.0 147.069107 19.0 147.085297 12.0 148.076508 999.0 149.079605 69.0 158.061203 20.0 162.056595 14.0 175.098099 18.0 189.076401 14.0 192.0672 109.0 193.069794 14.0 203.972397 15.0 211.070007 31.0 218.103195 110.0 218.996704 42.0 219.067703 19.0 219.123703 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341249 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole (delta mass: 3.4119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S006:scan:5735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341249 SCANS=19710 113.021301 86.0 137.095596 47.0 150.063095 282.0 170.083694 158.0 185.043198 205.0 187.044098 125.0 187.092606 193.0 188.091599 999.0 188.104797 195.0 189.096298 194.0 191.054001 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341250 PEPMASS=331.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 162.0856 Da; putative annotation: N/A; putative formula: C3H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_045:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341250 SCANS=19711 60.082298 135.0 65.035004 125.0 73.028503 123.0 80.077499 125.0 120.7733 139.0 142.050598 129.0 143.080505 162.0 169.059998 999.0 204.224197 129.0 211.6008 133.0 243.0961 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341251 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 57.0466 Da; putative annotation: N/A; putative formula: H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341251 SCANS=19712 59.013699 652.0 59.312801 26.0 67.484901 23.0 71.013802 183.0 71.050102 164.0 85.029503 89.0 89.024399 128.0 99.045097 48.0 101.024399 118.0 105.8517 24.0 113.024597 57.0 117.055801 563.0 119.035103 81.0 144.012604 30.0 145.628601 26.0 154.847305 26.0 159.065994 31.0 173.498795 210.0 202.078796 999.0 202.095901 214.0 202.100494 124.0 202.107697 89.0 227.484894 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341252 PEPMASS=1095.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 916.5041 Da; putative annotation: N/A; putative formula: C45H68N14O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341252 SCANS=19713 83.0131 26.0 85.028702 172.0 89.023499 543.0 95.012901 96.0 97.028702 39.0 98.610802 48.0 98.617401 22.0 101.023499 481.0 103.395699 20.0 112.247597 21.0 113.023499 532.0 119.034103 113.0 124.193802 26.0 125.023201 56.0 131.034302 94.0 142.026306 74.0 143.034103 138.0 149.044601 54.0 161.044907 339.0 179.055801 121.0 221.389297 23.0 289.487213 22.0 303.154297 94.0 305.368408 23.0 381.57019 25.0 401.343994 27.0 410.151886 21.0 441.210388 24.0 527.375671 76.0 692.784729 22.0 725.450378 156.0 737.452576 48.0 755.459778 33.0 887.502686 999.0 887.703308 41.0 897.484314 72.0 1049.5625 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341253 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 192.0407 Da; putative annotation: N/A; putative formula: C4H9N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:8795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341253 SCANS=19714 108.025101 23.0 121.028999 24.0 130.088699 49.0 131.052307 75.0 133.037292 25.0 149.050003 212.0 149.057495 291.0 159.042297 27.0 160.837006 55.0 175.0439 359.0 177.011505 115.0 177.062195 115.0 193.053299 151.0 193.067505 121.0 221.047302 129.0 237.056702 518.0 239.074799 268.0 240.082306 67.0 249.095398 34.0 250.126694 69.0 252.064606 999.0 254.079697 138.0 254.102203 69.0 262.045502 105.0 265.065491 106.0 267.071503 355.0 267.0914 887.0 281.078186 73.0 297.082703 262.0 305.075104 114.0 309.074799 286.0 313.105988 154.0 325.062195 196.0 341.10849 80.0 357.097107 41.0 369.11441 167.0 371.119598 42.0 373.126099 42.0 400.112915 130.0 413.137299 176.0 413.17749 88.0 413.223389 88.0 413.242004 132.0 415.121887 177.0 415.175201 133.0 421.204407 45.0 459.117401 372.0 459.16861 465.0 459.230713 767.0 459.279694 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341254 PEPMASS=291.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 66.022 Da; putative annotation: N/A; putative formula: C3H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341254 SCANS=19715 53.955002 66.0 65.013 210.0 66.008202 194.0 68.181297 83.0 71.210503 96.0 92.023804 105.0 106.039803 999.0 107.035202 169.0 119.115097 99.0 131.035294 142.0 145.050797 225.0 154.992706 93.0 157.050705 139.0 166.992096 167.0 171.066895 107.0 172.0625 202.0 181.052094 124.0 184.061905 123.0 186.998093 524.0 196.063095 126.0 198.078003 256.0 199.000198 117.0 199.073502 141.0 204.989502 351.0 206.987305 102.0 207.005295 222.0 210.078293 120.0 222.077896 262.0 222.999298 136.0 223.019897 151.0 224.081406 99.0 225.090805 105.0 228.681396 99.0 230.987701 210.0 231.008408 102.0 237.090805 207.0 249.0905 169.0 250.993698 432.0 259.447998 95.0 263.164093 127.0 264.101593 474.0 270.979797 254.0 271.003113 287.0 290.985992 280.0 291.011414 253.0 291.110596 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341255 PEPMASS=434.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 273.0216 Da; putative annotation: N/A; putative formula: C20H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:9998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341255 SCANS=19716 50.292099 58.0 58.4828 53.0 59.013199 217.0 59.199699 50.0 71.013298 545.0 71.016403 64.0 71.052399 63.0 73.028999 170.0 75.639503 58.0 83.013603 82.0 85.028999 174.0 86.555099 70.0 87.0084 106.0 89.0242 226.0 91.912697 145.0 96.477798 61.0 97.660202 65.0 99.008499 114.0 101.0243 584.0 101.0606 209.0 113.024498 356.0 114.208801 78.0 123.008797 391.0 125.024399 801.0 129.466507 76.0 156.965195 90.0 159.029602 101.0 161.045807 377.0 166.998901 73.0 169.014297 999.0 170.018005 136.0 175.823105 72.0 207.139297 74.0 227.043793 84.0 242.370193 77.0 270.055298 72.0 299.991486 87.0 300.998688 605.0 302.002014 97.0 303.003693 75.0 310.598694 84.0 313.982605 101.0 358.062012 305.0 359.063995 70.0 387.201904 364.0 388.204712 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341256 PEPMASS=323.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 130.0786 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341256 SCANS=19717 55.018101 15.0 57.033699 33.0 59.0131 173.0 61.987598 88.0 67.018402 13.0 68.9944 13.0 68.997803 13.0 71.0131 178.0 72.992401 52.0 75.008202 92.0 79.956703 42.0 85.0289 154.0 87.008301 76.0 89.024101 34.0 92.080597 15.0 92.085701 12.0 95.013397 49.0 96.959602 18.0 99.008499 85.0 103.003304 11.0 113.024597 189.0 117.019402 29.0 129.019302 17.0 130.042404 10.0 131.050201 152.0 146.074203 16.0 147.081604 999.0 148.084793 119.0 175.025406 13.0 255.160599 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341257 PEPMASS=547.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 354.1192 Da; putative annotation: N/A; putative formula: C12H23N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341257 SCANS=19718 55.015701 13.0 59.0135 45.0 61.987701 23.0 71.013397 45.0 73.025398 139.0 83.0131 23.0 85.027802 110.0 86.993301 13.0 95.0112 36.0 99.008499 36.0 101.021202 129.0 103.039803 36.0 113.021103 724.0 115.004898 13.0 129.016907 36.0 130.021301 13.0 130.635803 13.0 131.0345 757.0 133.017395 13.0 144.987595 13.0 146.072693 13.0 147.0271 13.0 155.047394 13.0 157.015305 168.0 161.045395 13.0 168.988205 23.0 173.049896 23.0 174.051498 36.0 174.479996 13.0 175.022507 999.0 179.050293 36.0 181.011398 13.0 182.935593 13.0 193.0354 36.0 235.045898 970.0 244.980194 23.0 246.981598 23.0 286.914001 23.0 288.988708 23.0 304.966888 13.0 325.094299 13.0 342.889099 36.0 350.906494 13.0 386.865601 13.0 440.855408 13.0 467.010498 13.0 482.983185 23.0 485.04541 13.0 487.344788 13.0 547.245789 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341258 PEPMASS=427.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 248.0356 Da; putative annotation: N/A; putative formula: C9H12O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341258 SCANS=19719 59.012299 105.0 59.012699 309.0 59.0131 627.0 59.0135 969.0 59.014 999.0 59.0144 656.0 59.014801 325.0 59.015301 79.0 71.012398 197.0 71.013 379.0 71.013603 564.0 71.014099 534.0 71.014702 336.0 71.015297 152.0 73.027603 105.0 73.028198 300.0 73.028801 516.0 73.029404 682.0 73.029999 547.0 73.030502 323.0 73.031097 112.0 83.012703 158.0 83.013397 242.0 83.014099 237.0 83.0149 151.0 89.024002 120.0 89.024696 119.0 101.021004 104.0 101.022003 327.0 101.023003 622.0 101.023903 915.0 101.024902 846.0 101.025803 527.0 101.026802 231.0 113.023201 82.0 113.024399 104.0 113.025497 78.0 161.041306 88.0 161.043198 158.0 161.045197 217.0 161.047104 179.0 161.048996 106.0 249.093094 78.0 249.096802 116.0 249.100601 105.0 383.089203 112.0 383.096313 185.0 383.103485 213.0 383.110596 151.0 383.117706 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341259 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Na-Acetylcitrulline; LC-tDDA; CE10 (delta mass: 3.401 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:3789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341259 SCANS=19720 124.015999 45.0 125.074402 20.0 129.107605 58.0 131.083801 345.0 141.020599 16.0 167.0224 24.0 173.093704 944.0 174.100601 72.0 175.097107 24.0 199.074707 84.0 213.036499 53.0 215.143005 55.0 216.100098 999.0 216.123199 42.0 217.105896 188.0 217.1241 47.0 218.102905 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341260 PEPMASS=283.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 118.0267 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341260 SCANS=19721 50.966 128.0 59.012798 364.0 59.774899 139.0 71.012802 245.0 72.992104 406.0 80.1455 137.0 89.023399 262.0 98.277802 127.0 101.023399 522.0 103.002403 201.0 105.213501 136.0 113.0233 487.0 120.396103 135.0 123.417297 142.0 133.239395 137.0 135.029205 264.0 143.0336 136.0 163.023804 817.0 163.075806 148.0 177.064697 153.0 193.034607 999.0 210.332596 157.0 218.598206 201.0 259.275696 136.0 265.054504 180.0 280.4953 138.0 283.067108 767.0 283.103088 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341261 PEPMASS=665.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 472.1816 Da; putative annotation: N/A; putative formula: C30H25N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341261 SCANS=19722 61.986801 49.0 68.061897 18.0 72.991402 28.0 75.110199 19.0 78.957199 19.0 91.799896 83.0 102.310097 19.0 109.028 25.0 116.927399 32.0 121.027802 32.0 121.697502 19.0 126.903801 23.0 133.028198 59.0 134.036194 44.0 135.034103 36.0 135.043793 438.0 135.054092 22.0 136.047302 40.0 137.022995 51.0 161.023102 197.0 163.038803 44.0 179.033905 409.0 180.036499 21.0 181.925705 18.0 193.031601 31.0 193.049698 999.0 212.007797 19.0 229.752304 23.0 229.837204 23.0 293.138611 29.0 339.046387 25.0 427.116913 22.0 503.42981 24.0 534.100586 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341262 PEPMASS=575.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 (delta mass: 287.0928 Da; putative annotation: N/A; putative formula: C13H22NPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341262 SCANS=19723 81.0345 43.0 83.013802 11.0 107.013901 14.0 119.050301 32.0 122.037399 47.0 123.040802 12.0 124.016602 15.0 125.024498 78.0 126.027802 16.0 151.003799 63.0 152.011597 109.0 153.014893 31.0 166.027206 153.0 167.030502 48.0 179.035004 11.0 185.060806 14.0 186.068298 20.0 187.072098 13.0 188.047897 16.0 199.076401 16.0 201.091599 10.0 202.078796 20.0 202.095901 12.0 203.071396 42.0 204.074799 25.0 225.092194 14.0 226.095505 11.0 227.070496 11.0 228.078705 24.0 229.082596 18.0 243.102707 291.0 244.106003 258.0 254.058304 36.0 255.062103 38.0 269.082001 46.0 270.08551 39.0 272.069092 22.0 273.07251 17.0 287.092499 987.0 288.095886 999.0 288.111389 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341263 PEPMASS=637.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 444.3589 Da; putative annotation: N/A; putative formula: C23H49N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341263 SCANS=19724 52.5215 95.0 53.690899 101.0 54.736698 100.0 59.012501 900.0 70.856697 131.0 71.012398 999.0 72.991501 226.0 82.486397 104.0 84.832603 113.0 85.028099 251.0 89.023102 902.0 93.591202 107.0 96.968002 136.0 96.990898 140.0 101.023102 843.0 109.835197 133.0 112.9842 355.0 113.023102 508.0 119.033798 548.0 121.028397 263.0 123.080399 146.0 123.345497 113.0 125.095901 132.0 128.742905 133.0 171.102402 188.0 187.097595 144.0 193.0354 323.0 637.29187 213.0 637.399292 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341264 PEPMASS=225.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 135.9856 Da; putative annotation: 3-Sulfopropanoic acid; putative formula: C3H4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:5249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341264 SCANS=19725 58.005402 103.0 58.005798 92.0 59.012501 179.0 59.012901 299.0 59.013302 358.0 59.013802 259.0 59.014198 143.0 71.011703 141.0 71.012299 434.0 71.012901 756.0 71.013397 999.0 71.014 792.0 71.014603 467.0 71.015099 161.0 72.991997 93.0 72.992599 135.0 72.993202 121.0 72.993797 73.0 80.9627 90.0 80.963402 323.0 80.963997 639.0 80.964699 960.0 80.965401 906.0 80.966103 570.0 80.966797 259.0 80.967499 73.0 85.029198 88.0 85.029999 84.0 89.022301 174.0 89.023102 394.0 89.023903 632.0 89.024597 672.0 89.025398 449.0 89.026199 230.0 101.022598 73.0 101.023598 120.0 101.024597 136.0 101.025497 94.0 113.021599 109.0 113.022797 220.0 113.023903 331.0 113.025101 310.0 113.026199 194.0 113.027298 86.0 143.034195 76.0 143.035904 85.0 225.002594 79.0 225.005798 125.0 225.009003 128.0 225.012207 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341265 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 86.0366 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G9:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341265 SCANS=19726 57.033798 95.0 59.013 315.0 67.018204 16.0 69.033798 17.0 71.0131 481.0 73.028603 16.0 83.013199 20.0 85.0289 402.0 87.008202 141.0 89.023903 344.0 95.013397 73.0 99.0448 11.0 101.024101 999.0 103.003403 54.0 103.039803 13.0 111.008698 24.0 112.016403 13.0 113.0243 827.0 119.034698 42.0 129.019196 56.0 131.034897 29.0 139.003403 15.0 143.035202 19.0 157.014206 13.0 161.045593 17.0 179.056503 31.0 205.071594 65.0 249.062103 30.0 281.087708 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341266 PEPMASS=249.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 67.0122 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341266 SCANS=19727 80.959702 24.0 80.965698 133.0 82.0242 13.0 82.030296 82.0 82.961502 12.0 98.956001 12.0 100.040604 70.0 108.0205 36.0 123.017601 16.0 123.022598 10.0 123.028297 18.0 123.034798 16.0 123.043999 999.0 123.065804 12.0 124.047302 228.0 125.023499 21.0 125.048798 90.0 147.044006 42.0 149.023407 18.0 164.070602 278.0 165.074097 47.0 167.033997 256.0 167.049103 10.0 168.037399 34.0 169.013397 37.0 169.037994 22.0 186.091507 36.0 202.997101 13.0 204.000198 24.0 204.995804 113.0 228.982605 10.0 230.989807 10.0 247.986099 47.0 248.084305 138.0 248.116699 20.0 248.978302 229.0 249.0 183.0 249.031799 60.0 249.046799 11.0 249.087402 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341267 PEPMASS=233.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Ser (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341267 SCANS=19728 51.1628 49.0 54.328201 41.0 54.6577 40.0 58.775799 41.0 61.5275 42.0 61.679798 42.0 65.474098 42.0 71.094803 44.0 74.024498 377.0 78.078598 38.0 87.056099 940.0 90.6912 42.0 97.040298 52.0 98.0242 105.0 99.056099 742.0 104.035004 263.0 115.051003 59.0 116.034599 76.0 117.066299 118.0 128.330093 51.0 129.066193 137.0 129.161102 42.0 141.066406 255.0 146.045197 113.0 173.048492 65.0 173.056396 999.0 173.459198 131.0 185.056 58.0 196.442307 42.0 203.0672 424.0 208.620499 48.0 221.0448 48.0 233.077103 101.0 233.154495 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341268 PEPMASS=334.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDA_n_2_4_1:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341268 SCANS=19729 56.264999 88.0 59.538601 89.0 69.8339 85.0 82.028503 143.0 84.989304 352.0 103.351601 134.0 108.044197 648.0 108.9897 266.0 110.060097 171.0 112.039101 195.0 112.9842 173.0 136.039505 999.0 174.955399 165.0 187.6409 119.0 195.745193 120.0 198.041107 451.0 234.246094 103.0 266.028595 557.0 275.846588 125.0 310.492004 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341269 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 42.9833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14267:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341269 SCANS=19730 17.687099 35.0 33.600101 258.0 35.133499 35.0 35.8974 35.0 36.367699 31.0 36.581501 35.0 37.0774 31.0 37.102402 31.0 37.415001 31.0 37.4459 31.0 38.4771 31.0 39.582001 31.0 39.992802 35.0 40.02 195.0 40.339298 31.0 40.8559 31.0 40.888302 31.0 41.0177 31.0 41.998699 999.0 42.226898 77.0 42.7029 31.0 42.892101 31.0 43.352901 31.0 46.726398 35.0 54.7878 31.0 55.4944 31.0 56.042 31.0 56.421299 31.0 57.385799 31.0 57.7239 31.0 58.677601 35.0 65.019302 139.0 65.998398 191.0 66.627502 35.0 74.0037 205.0 79.957703 94.0 80.127296 35.0 81.436699 97.0 84.244904 35.0 89.0242 285.0 92.026497 212.0 96.143402 42.0 96.958504 219.0 101.014603 240.0 103.059799 35.0 119.9002 139.0 120.914803 35.0 126.007401 376.0 152.002396 125.0 153.154602 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341270 PEPMASS=247.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 98.0171 Da; putative annotation: N/A; putative formula: C8H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S3_W1:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341270 SCANS=19731 59.014599 212.0 61.987801 81.0 71.013802 174.0 82.945801 346.0 101.024902 347.0 113.022202 55.0 115.021698 999.0 126.935898 311.0 127.023003 272.0 145.031204 291.0 147.0336 84.0 162.053802 176.0 187.0383 566.0 217.0513 305.0 247.079605 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341271 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 308.0539 Da; putative annotation: N/A; putative formula: C7H12N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341271 SCANS=19732 52.1992 109.0 55.018002 171.0 57.033501 133.0 59.012901 314.0 69.033501 107.0 71.013 281.0 72.992104 289.0 73.028603 379.0 75.007797 339.0 78.958 161.0 79.956596 120.0 80.963997 219.0 81.033798 188.0 85.028503 322.0 87.007797 306.0 93.033699 124.0 95.013 284.0 96.968903 111.0 97.028702 178.0 99.007599 105.0 99.044197 164.0 101.023499 301.0 107.0494 131.0 109.028702 157.0 110.975098 223.0 111.007599 149.0 113.023598 200.0 116.927597 162.0 121.028503 119.0 125.023499 288.0 125.060303 131.0 127.0392 743.0 131.034302 153.0 135.0802 105.0 137.059998 155.0 139.039597 168.0 143.423492 104.0 148.554398 107.0 160.841705 193.0 162.837997 162.0 163.038498 122.0 163.061005 908.0 167.070099 137.0 175.076599 107.0 177.0578 119.0 219.814102 278.0 219.841003 397.0 303.162903 141.0 471.097595 182.0 471.177002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341272 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 56.0256 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341272 SCANS=19733 59.012798 999.0 61.987301 15.0 69.0336 17.0 71.012802 263.0 73.028503 401.0 73.033203 17.0 75.007896 34.0 83.012901 85.0 85.028198 36.0 87.007896 49.0 89.023399 764.0 95.012802 20.0 99.007896 37.0 101.023499 461.0 113.014297 10.0 113.023499 350.0 119.034103 43.0 125.023598 15.0 129.018494 59.0 131.033997 86.0 135.030594 16.0 143.0345 22.0 148.949402 12.0 149.0448 20.0 161.0448 67.0 177.039993 97.0 267.075989 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341273 PEPMASS=1086.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 925.5463 Da; putative annotation: N/A; putative formula: C47H75N9O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341273 SCANS=19734 71.014603 63.0 78.93 11.0 83.015404 42.0 83.048698 26.0 85.0298 131.0 89.023804 59.0 95.014397 14.0 99.044502 999.0 100.014198 12.0 100.0494 74.0 101.023804 251.0 101.054199 11.0 109.029701 12.0 111.046501 30.0 111.186501 12.0 112.961098 11.0 113.024902 439.0 119.035301 43.0 122.921402 11.0 127.040901 95.0 129.020905 30.0 132.040802 19.0 141.058701 16.0 143.035004 56.0 144.046906 11.0 149.043396 35.0 159.026993 88.0 159.108704 11.0 161.045807 490.0 163.975098 11.0 179.055801 29.0 197.083893 13.0 205.028397 11.0 272.118408 12.0 504.836792 12.0 533.230286 15.0 635.380676 13.0 795.452026 39.0 796.444519 27.0 922.468994 16.0 939.502625 167.0 940.502502 129.0 941.519714 15.0 957.495605 17.0 1039.54895 217.0 1040.553223 166.0 1041.540771 31.0 1056.783447 13.0 1085.565063 72.0 1086.57312 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341274 PEPMASS=545.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 384.2871 Da; putative annotation: N/A; putative formula: C22H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:4094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341274 SCANS=19735 59.013 518.0 61.541801 123.0 62.007099 136.0 71.0131 301.0 78.394897 224.0 78.399002 272.0 82.767502 125.0 85.028999 288.0 99.009102 133.0 101.023903 806.0 113.0243 735.0 133.050797 149.0 161.045502 999.0 266.042999 126.0 311.603912 133.0 313.557007 388.0 313.593414 571.0 313.624207 170.0 379.507385 154.0 499.326996 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341275 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100753_neg:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341275 SCANS=19736 51.7999 11.0 53.840199 12.0 57.033798 23.0 57.406601 11.0 59.0131 217.0 66.668404 13.0 71.013199 200.0 72.992401 37.0 73.028999 99.0 75.008102 15.0 78.508904 14.0 81.034401 18.0 83.013298 36.0 85.029099 229.0 87.008301 50.0 88.987602 49.0 89.024002 80.0 91.920502 16.0 95.013298 21.0 97.029297 27.0 99.008598 227.0 101.0243 485.0 103.003799 17.0 109.029503 14.0 113.024399 308.0 115.003601 19.0 119.035202 28.0 125.0243 34.0 127.040802 13.0 143.035095 55.0 153.8255 14.0 159.029907 48.0 161.045502 67.0 183.791306 13.0 194.364395 16.0 221.066696 534.0 235.053299 16.0 305.085602 17.0 323.058807 19.0 323.068512 16.0 323.098389 999.0 323.137695 29.0 369.103607 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341276 PEPMASS=491.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341276 SCANS=19737 55.0182 18.0 58.005199 26.0 59.013199 174.0 69.033997 79.0 71.013298 371.0 72.992599 40.0 73.028999 52.0 75.008301 21.0 79.0187 32.0 83.013496 40.0 85.029099 125.0 87.0084 31.0 89.024101 103.0 93.034401 130.0 95.013702 111.0 97.029297 81.0 99.008301 20.0 101.024399 189.0 103.040001 47.0 107.013802 99.0 108.021599 69.0 109.029503 307.0 113.0243 71.0 119.034897 57.0 121.029404 645.0 123.008904 91.0 123.045197 999.0 125.0243 174.0 127.039703 16.0 131.034805 15.0 134.037003 35.0 135.008698 395.0 143.034805 32.0 151.003799 54.0 151.039597 16.0 152.011505 98.0 153.019302 213.0 161.045395 56.0 163.061295 96.0 166.026993 242.0 167.034897 304.0 193.050293 16.0 221.066895 29.0 247.083099 19.0 297.06189 26.0 307.103302 167.0 315.071899 247.0 329.087799 313.0 459.113708 41.0 491.140991 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341277 PEPMASS=495.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 326.0756 Da; putative annotation: N/A; putative formula: C16H15N4PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_F1-F12_NEG:scan:3500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341277 SCANS=19738 63.084301 22.0 65.3806 21.0 65.9776 21.0 67.0009 22.0 70.594498 21.0 83.195801 22.0 93.094299 20.0 94.158699 23.0 100.181396 27.0 112.1064 28.0 115.407799 23.0 118.085197 21.0 120.383102 25.0 123.044998 45.0 125.105103 21.0 137.019302 27.0 137.024704 148.0 151.039398 999.0 161.591003 22.0 168.958405 20.0 173.021896 47.0 173.518997 183.0 173.528503 123.0 203.904007 43.0 247.893402 32.0 306.992798 26.0 325.071289 52.0 400.776886 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341278 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 134.0211 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_G:scan:3593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341278 SCANS=19739 59.012402 399.0 71.012398 676.0 72.991699 311.0 73.028 182.0 75.007301 47.0 81.033096 28.0 83.012497 29.0 85.028099 126.0 87.007301 102.0 89.023003 378.0 95.012398 27.0 97.028198 121.0 99.007599 16.0 101.023003 288.0 103.002296 999.0 104.005798 12.0 105.017998 117.0 113.023102 165.0 115.002296 10.0 115.038803 13.0 116.927299 101.0 117.018097 13.0 125.0233 88.0 129.018402 14.0 131.0336 65.0 133.013199 211.0 139.002899 29.0 141.016403 12.0 143.033905 140.0 145.013397 12.0 161.044998 14.0 163.023804 125.0 193.035507 10.0 194.905396 17.0 205.035202 12.0 205.054001 45.0 223.028198 572.0 223.0466 136.0 223.076996 12.0 223.133896 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341279 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 83.9521 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:10705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341279 SCANS=19740 50.9856 132.0 53.166401 140.0 53.896 157.0 58.2332 148.0 59.953602 145.0 60.530201 149.0 69.838203 171.0 71.2939 151.0 79.819504 175.0 83.050003 756.0 89.967903 140.0 91.912903 487.0 103.305099 156.0 119.470901 173.0 121.0299 441.0 126.8554 175.0 129.260803 160.0 139.359497 174.0 146.939194 188.0 151.904999 165.0 157.3591 177.0 159.205902 170.0 160.938507 173.0 162.453598 220.0 164.137405 174.0 173.472107 204.0 176.369598 157.0 191.214096 168.0 193.774506 170.0 205.087204 478.0 219.168594 168.0 232.001602 393.0 243.042892 231.0 301.975006 218.0 311.129303 574.0 349.074707 999.0 350.079102 344.0 365.052704 186.0 367.08609 474.0 368.089386 246.0 389.91861 178.0 395.081787 867.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341280 PEPMASS=479.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341280 SCANS=19741 54.108002 74.0 57.0345 96.0 59.013901 725.0 61.9412 94.0 66.297699 90.0 67.920998 97.0 71.013802 475.0 73.029503 204.0 74.944397 88.0 84.822701 111.0 85.029503 250.0 89.024399 168.0 89.484901 120.0 91.458199 127.0 91.463097 144.0 101.0243 371.0 101.705704 81.0 113.024803 215.0 127.725998 93.0 128.873001 115.0 137.097198 175.0 139.113007 145.0 155.107697 627.0 161.045807 227.0 183.102707 999.0 199.097702 446.0 199.520493 129.0 238.557404 117.0 246.894897 111.0 267.107697 508.0 268.527588 119.0 287.150696 226.0 293.955414 110.0 300.984497 119.0 434.163788 123.0 479.211212 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341281 PEPMASS=174.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Iminodiacetic acid (delta mass: 41.9822 Da; putative annotation: N/A; putative formula: H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS307:Urine_87_Top10_NEG:scan:4257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341281 SCANS=19742 71.013199 68.0 71.013702 84.0 71.014297 62.0 85.029297 56.0 86.032402 75.0 86.033096 85.0 86.033897 57.0 88.037598 77.0 88.038399 223.0 88.039101 527.0 88.039902 861.0 88.040703 999.0 88.041496 706.0 88.042297 378.0 88.043098 99.0 111.0075 79.0 111.008598 116.0 111.009697 104.0 111.010803 63.0 112.009102 95.0 112.010201 240.0 112.011398 397.0 112.012497 472.0 112.013603 341.0 112.014702 188.0 112.0159 54.0 114.0177 53.0 114.018799 88.0 114.019997 103.0 114.021103 72.0 115.002098 70.0 115.003304 106.0 115.004402 103.0 115.0056 65.0 132.026199 96.0 132.027695 263.0 132.029099 444.0 132.030502 549.0 132.031998 409.0 132.033401 231.0 132.034897 71.0 156.001007 82.0 156.002899 92.0 156.0047 62.0 156.041504 57.0 174.011795 62.0 174.050003 87.0 174.0522 121.0 174.054398 103.0 174.056595 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341282 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 5.0151 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF22_NEG:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341282 SCANS=19743 51.3391 365.0 54.269001 381.0 58.691299 427.0 60.261799 367.0 71.0495 999.0 80.850899 429.0 84.489403 431.0 110.014999 378.0 115.039101 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341283 PEPMASS=1009.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 668.371 Da; putative annotation: N/A; putative formula: C34H56N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341283 SCANS=19744 74.934402 45.0 75.007004 40.0 83.049896 40.0 85.028999 43.0 89.022697 36.0 95.0159 23.0 98.840599 21.0 99.044899 42.0 101.023598 348.0 107.010803 28.0 113.022301 202.0 115.039703 33.0 119.034599 98.0 125.023697 184.0 127.037697 23.0 129.018906 19.0 131.029602 23.0 143.034103 43.0 145.047607 41.0 151.053696 30.0 155.031906 24.0 159.029205 119.0 161.042694 204.0 178.676102 20.0 178.712204 16.0 179.056 413.0 189.058197 21.0 203.052002 39.0 221.068405 213.0 233.066498 17.0 245.067703 65.0 263.082703 128.0 264.067993 19.0 306.080597 15.0 323.096405 307.0 341.108887 22.0 348.184692 25.0 383.111908 38.0 425.121704 100.0 485.150299 38.0 535.320984 15.0 619.343201 22.0 639.376587 33.0 640.339783 19.0 716.085388 17.0 801.433472 180.0 802.428772 74.0 963.483215 999.0 964.481079 330.0 965.49353 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341284 PEPMASS=574.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 411.1375 Da; putative annotation: N/A; putative formula: C15H25NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341284 SCANS=19745 50.993301 26.0 51.6595 20.0 59.013599 322.0 71.013702 87.0 78.549599 26.0 89.024399 661.0 89.400497 22.0 92.040703 27.0 92.061401 26.0 100.040398 117.0 101.024399 331.0 103.040298 122.0 111.5354 25.0 119.034897 433.0 126.573601 30.0 142.050797 30.0 144.000107 27.0 145.050705 152.0 151.884796 24.0 160.061707 63.0 163.061096 982.0 163.074905 58.0 184.321899 23.0 188.628998 29.0 220.082901 50.0 247.082199 999.0 399.863312 29.0 429.604187 33.0 545.110474 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341285 PEPMASS=215.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 53.9881 Da; putative annotation: N/A; putative formula: C6H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341285 SCANS=19746 71.017197 125.0 78.961403 347.0 85.033997 240.0 89.0261 999.0 94.9245 362.0 96.973801 238.0 97.001801 37.0 99.008202 111.0 101.025398 429.0 113.023598 533.0 114.031502 119.0 119.037804 122.0 131.029999 213.0 131.083206 213.0 143.032501 222.0 171.079102 49.0 177.037903 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341286 PEPMASS=239.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 101.9861 Da; putative annotation: N/A; putative formula: C5H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:4401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341286 SCANS=19747 94.0308 380.0 107.048302 62.0 122.025703 67.0 122.038696 999.0 134.033203 70.0 137.071594 529.0 155.083099 225.0 165.056198 775.0 177.060303 963.0 195.076202 168.0 223.030701 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341287 PEPMASS=225.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305185 Harmol (delta mass: 27.9906 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:167_p7_360min_VC_UR_Claudia_r1_DDA_NEG:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341287 SCANS=19748 53.7766 14.0 53.7887 24.0 53.793701 12.0 53.801201 17.0 53.808399 23.0 53.811699 16.0 53.8204 20.0 53.828701 12.0 53.833698 18.0 53.837002 14.0 53.844799 18.0 53.848598 11.0 53.858101 12.0 53.869701 12.0 53.8811 15.0 69.0849 12.0 69.1026 15.0 69.108398 13.0 69.115196 12.0 69.148003 12.0 85.377602 12.0 91.996803 13.0 154.062103 17.0 183.052094 17.0 191.917999 12.0 197.067596 999.0 200.699005 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341288 PEPMASS=863.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 702.3858 Da; putative annotation: N/A; putative formula: C45H54N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341288 SCANS=19749 71.0131 999.0 89.023598 684.0 90.9291 337.0 94.907898 318.0 101.023499 910.0 104.621201 299.0 106.583504 299.0 110.3918 372.0 110.523697 263.0 113.023804 634.0 137.992599 310.0 143.034698 475.0 181.936707 306.0 195.278198 314.0 206.352203 314.0 207.085999 324.0 209.263306 426.0 219.949799 429.0 285.802612 313.0 303.502686 359.0 317.233307 347.0 318.648407 331.0 597.924194 402.0 757.397583 380.0 775.410583 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341289 PEPMASS=413.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 146.022 Da; putative annotation: N/A; putative formula: C6H10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341289 SCANS=19750 62.124599 211.0 69.649101 198.0 74.278099 203.0 75.226196 184.0 87.007698 712.0 101.023499 317.0 109.549004 258.0 116.034103 195.0 127.039101 336.0 129.018295 448.0 145.013306 999.0 152.317398 203.0 157.132507 188.0 194.757095 189.0 201.040207 235.0 216.758896 256.0 216.772705 347.0 251.721405 270.0 267.072388 498.0 303.516602 237.0 331.945404 209.0 395.083191 279.0 409.946808 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341290 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Difluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide (delta mass: 62.0504 Da; putative annotation: N/A; putative formula: C6H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060141:scan:4792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341290 SCANS=19751 112.996597 299.0 114.037102 15.0 117.036598 15.0 129.063095 42.0 131.039398 15.0 141.094193 11.0 145.1362 98.0 157.064499 96.0 165.170105 11.0 167.083298 37.0 174.991196 309.0 176.159897 19.0 180.928299 10.0 183.104202 11.0 185.083603 999.0 186.121002 97.0 187.189301 47.0 193.0466 100.0 195.2052 16.0 227.231995 26.0 235.057007 17.0 243.110794 42.0 255.239304 10.0 267.285187 17.0 281.055206 24.0 285.117188 165.0 286.157501 29.0 299.101593 685.0 300.208099 100.0 301.192505 58.0 315.2742 66.0 317.262299 11.0 318.199005 15.0 318.984802 11.0 329.178009 56.0 330.252197 15.0 343.033386 433.0 344.132812 88.0 345.208801 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341291 PEPMASS=330.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 179.0581 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341291 SCANS=19752 55.281399 32.0 55.885502 30.0 59.013199 293.0 63.9347 28.0 67.0186 31.0 71.013298 375.0 72.016701 34.0 72.992798 128.0 74.247498 32.0 76.145103 31.0 83.013397 43.0 85.029198 132.0 86.000504 49.0 87.008698 264.0 88.012001 92.0 89.0243 225.0 95.013603 112.0 101.024399 117.0 107.013702 119.0 113.024498 113.0 119.035004 69.0 122.053497 37.0 122.061401 383.0 123.008904 440.0 123.064499 386.0 124.016197 38.0 125.024597 594.0 129.361206 37.0 136.040695 49.0 136.076599 107.0 137.080399 152.0 139.003799 219.0 149.996399 51.0 150.056198 840.0 151.003998 212.0 151.059692 875.0 152.071701 38.0 153.074799 39.0 168.006897 88.0 169.014297 693.0 172.288605 35.0 175.061401 46.0 176.069901 53.0 177.075195 66.0 179.056305 47.0 195.084503 55.0 211.024902 111.0 271.045685 123.0 313.112488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341292 PEPMASS=377.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 36.1643 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341292 SCANS=19753 54.794601 63.0 56.070702 60.0 59.013199 413.0 67.826103 62.0 68.995003 115.0 71.0131 391.0 82.277397 71.0 83.521698 61.0 86.988297 78.0 89.024498 636.0 92.995903 498.0 101.024399 76.0 113.023598 124.0 119.035004 96.0 130.992599 127.0 146.988602 89.0 164.994705 87.0 166.994797 88.0 178.991898 96.0 179.055603 378.0 185.001602 133.0 186.017807 92.0 200.999207 112.0 202.9953 108.0 205.007095 95.0 212.995804 117.0 215.033005 125.0 216.990204 115.0 223.000198 97.0 228.990097 121.0 233.002701 153.0 240.988602 315.0 242.988007 134.0 248.996597 124.0 250.991196 89.0 253.009796 120.0 268.986389 415.0 276.989807 153.0 288.9888 166.0 290.988892 137.0 292.983612 583.0 296.993713 111.0 316.985291 534.0 337.008209 114.0 341.110413 999.0 356.997894 95.0 376.987701 112.0 377.036285 227.0 377.0849 387.0 377.272491 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341293 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 310.1416 Da; putative annotation: N/A; putative formula: C16H22O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E5:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341293 SCANS=19754 58.3004 17.0 59.852402 23.0 67.501503 15.0 71.013397 30.0 79.193497 18.0 83.013603 26.0 85.0289 20.0 90.187302 19.0 101.024399 31.0 109.672501 19.0 111.008797 28.0 121.029602 96.0 123.009399 26.0 127.0037 30.0 133.436905 19.0 138.032196 56.0 138.555099 20.0 139.040604 22.0 152.801697 21.0 153.055695 329.0 165.0914 93.0 175.322403 23.0 181.014496 42.0 182.022003 137.0 183.030304 136.0 197.045502 999.0 241.552597 18.0 259.106506 22.0 261.615997 21.0 273.468414 18.0 353.48761 23.0 418.133301 20.0 507.18689 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341294 PEPMASS=619.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 440.1827 Da; putative annotation: N/A; putative formula: C17H32N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D10:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341294 SCANS=19755 55.964699 175.0 57.034 359.0 59.013199 481.0 71.013298 265.0 81.954102 200.0 89.024002 490.0 98.2397 212.0 101.0243 269.0 109.914101 232.0 125.024002 306.0 161.045593 696.0 161.403595 246.0 177.393799 256.0 179.055695 272.0 188.289703 220.0 189.0923 772.0 258.855804 220.0 295.134308 999.0 323.099304 631.0 379.807007 253.0 503.040192 253.0 555.660889 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341295 PEPMASS=623.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 398.1059 Da; putative annotation: N/A; putative formula: C12H10N14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341295 SCANS=19756 101.025703 406.0 123.0411 199.0 207.063004 385.0 221.068893 116.0 225.078598 999.0 226.102905 121.0 245.907104 141.0 265.074799 86.0 339.110107 56.0 382.405487 46.0 548.406189 67.0 548.699585 49.0 549.18103 157.0 550.191223 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341296 PEPMASS=325.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 142.9378 Da; putative annotation: N/A; putative formula: C2N3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341296 SCANS=19757 59.013 12.0 68.997498 17.0 71.0131 14.0 72.008499 27.0 73.028801 20.0 101.024101 143.0 117.034302 15.0 119.050102 203.0 120.053398 20.0 121.029404 24.0 124.016502 14.0 125.0243 62.0 133.029495 34.0 135.044998 20.0 144.081696 25.0 147.044998 174.0 149.024307 90.0 149.060593 24.0 161.024399 35.0 163.003693 46.0 163.039993 176.0 164.043701 19.0 164.071701 999.0 165.055496 70.0 165.074905 25.0 168.006302 61.0 169.014206 72.0 175.039993 40.0 177.019196 59.0 179.034897 19.0 193.014008 73.0 193.050507 63.0 194.9935 22.0 203.071396 52.0 205.014099 54.0 206.082108 22.0 206.9935 26.0 207.029694 15.0 219.029602 40.0 221.009094 102.0 222.012207 14.0 230.993195 16.0 236.092804 29.0 237.040405 29.0 249.003998 101.0 250.007599 14.0 263.019409 23.0 281.030212 47.0 325.020294 52.0 325.056702 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341297 PEPMASS=1305.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1126.6357 Da; putative annotation: N/A; putative formula: C62H95O16P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341297 SCANS=19758 55.6292 142.0 59.0144 266.0 61.9105 155.0 71.014198 448.0 74.580299 188.0 79.828697 150.0 87.009003 252.0 89.024902 601.0 101.025101 637.0 113.024902 565.0 125.025497 398.0 143.036606 223.0 161.045898 242.0 170.848694 162.0 179.056793 462.0 221.066696 208.0 246.547104 149.0 277.219391 582.0 340.808502 160.0 383.122803 352.0 397.138885 284.0 559.189819 292.0 703.232178 680.0 721.250183 999.0 826.810913 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341298 PEPMASS=579.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 386.3547 Da; putative annotation: N/A; putative formula: C27H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC2_p_1:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341298 SCANS=19759 58.3853 170.0 59.013802 476.0 71.013802 511.0 72.992996 194.0 75.009102 270.0 81.039299 178.0 85.030098 371.0 98.756203 175.0 99.916603 169.0 111.217796 155.0 122.235001 167.0 136.585602 184.0 154.966003 170.0 312.992401 194.0 350.115601 227.0 370.131805 190.0 403.360992 305.0 404.36441 999.0 491.279602 190.0 547.416016 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341299 PEPMASS=815.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 474.2892 Da; putative annotation: N/A; putative formula: C23H38N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:8990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341299 SCANS=19760 161.051804 51.0 171.105301 53.0 253.139801 220.0 329.227386 204.0 329.239105 230.0 371.243805 129.0 455.253387 143.0 473.272095 325.0 491.296997 384.0 533.276428 93.0 533.297607 96.0 575.322693 129.0 593.316101 33.0 653.341797 656.0 653.368713 107.0 695.343079 146.0 695.367004 285.0 755.361023 185.0 815.280029 115.0 815.382629 722.0 815.413879 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341300 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 69.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S063:scan:8969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341300 SCANS=19761 119.047501 149.0 124.036102 152.0 124.043999 76.0 134.059402 237.0 178.051605 999.0 243.120407 320.0 246.010803 429.0 246.029602 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341301 PEPMASS=509.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psychotrine (delta mass: 45.9916 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_38:scan:41018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341301 SCANS=19762 401.246185 335.0 417.2388 281.0 417.242096 359.0 418.24231 389.0 418.707001 163.0 447.236908 562.0 448.235413 572.0 463.236603 396.0 463.2435 213.0 463.246887 203.0 463.246887 328.0 463.246887 610.0 463.250305 999.0 463.26059 484.0 463.27771 166.0 464.239105 234.0 491.246796 281.0 491.285492 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341302 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_035:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341302 SCANS=19763 57.033501 563.0 59.012798 870.0 71.013 333.0 72.991898 874.0 73.028198 351.0 75.0075 319.0 85.028 546.0 87.007202 627.0 95.049004 239.0 97.027802 320.0 102.931702 254.0 103.93 516.0 119.083702 299.0 121.065002 332.0 123.043999 371.0 125.059196 368.0 135.079697 370.0 137.095901 298.0 149.058807 335.0 149.095505 999.0 193.086502 407.0 274.705994 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341303 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 342.1466 Da; putative annotation: N/A; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F12:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341303 SCANS=19764 50.013401 121.0 51.752998 119.0 59.013199 999.0 69.582199 125.0 69.653198 140.0 71.013199 641.0 85.029198 183.0 87.008202 182.0 89.0242 781.0 101.024399 198.0 112.814301 153.0 118.9245 248.0 138.032303 448.0 149.508408 156.0 151.039993 153.0 153.055496 770.0 202.063995 402.0 203.070999 251.0 208.073196 279.0 233.0811 206.0 257.006409 157.0 359.150696 539.0 372.499695 148.0 373.129608 174.0 419.171387 465.0 476.292114 197.0 516.215393 167.0 551.2146 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341304 PEPMASS=774.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicoumaroyl Spermidine (delta mass: 338.1019 Da; putative annotation: N/A; putative formula: C17H14N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341304 SCANS=19765 119.051804 20.0 145.028702 20.0 175.039597 49.0 193.049194 30.0 290.18869 29.0 316.167908 272.0 317.171906 11.0 337.095306 339.0 338.096497 24.0 434.871002 10.0 436.227203 999.0 437.230499 112.0 440.154297 21.0 598.289124 18.0 654.268494 27.0 774.338013 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341305 PEPMASS=498.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 294.0927 Da; putative annotation: N/A; putative formula: C15H18O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341305 SCANS=19766 142.070297 185.0 186.059006 318.0 191.057495 215.0 204.061996 999.0 228.094498 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341306 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 114.032 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341306 SCANS=19767 52.252102 131.0 54.118801 155.0 59.013 620.0 60.3134 140.0 70.030602 150.0 71.012901 346.0 72.281799 149.0 72.992302 174.0 75.007797 850.0 75.271202 136.0 83.013 259.0 85.028503 650.0 87.008003 391.0 95.013 279.0 97.028503 256.0 99.008301 181.0 101.023499 284.0 102.462402 151.0 109.028603 154.0 111.007698 423.0 111.043999 170.0 113.023201 281.0 113.873199 139.0 121.028397 146.0 122.289902 146.0 123.044197 157.0 123.6483 165.0 125.0597 154.0 127.039398 252.0 129.019104 261.0 137.023804 191.0 139.003296 379.0 139.039505 163.0 143.034393 151.0 149.060303 231.0 158.114105 151.0 171.029495 243.0 199.097504 163.0 203.081497 195.0 219.567398 668.0 245.927795 147.0 247.109497 290.0 247.143402 138.0 291.066101 249.0 291.101013 999.0 291.142487 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341307 PEPMASS=329.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 146.9809 Da; putative annotation: N/A; putative formula: C4H5NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS2_neg:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341307 SCANS=19768 85.030701 161.0 108.021698 186.0 113.023903 472.0 122.037399 324.0 123.044502 999.0 128.035294 165.0 161.046707 248.0 164.071793 234.0 165.069901 275.0 167.031998 212.0 328.179596 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341308 PEPMASS=521.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 180.041 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341308 SCANS=19769 51.9091 55.0 53.652901 70.0 55.514099 63.0 56.834099 56.0 57.2328 56.0 57.419998 53.0 59.012199 97.0 61.987 464.0 65.443199 64.0 67.099297 61.0 67.829498 70.0 69.9683 66.0 71.012398 378.0 77.385902 60.0 77.638702 61.0 79.588402 60.0 85.027901 143.0 89.022797 301.0 91.800697 325.0 95.012199 103.0 99.007103 120.0 101.023003 178.0 109.028099 95.0 113.023003 467.0 121.028099 207.0 135.0439 204.0 137.022903 85.0 146.715393 71.0 147.347595 66.0 147.827499 63.0 150.031403 120.0 151.039093 477.0 153.054504 342.0 161.044693 128.0 179.055603 96.0 182.020905 83.0 197.044601 999.0 197.061096 116.0 239.055695 303.0 251.730698 72.0 253.071594 726.0 299.078003 81.0 300.522888 97.0 313.092987 86.0 355.107208 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341309 PEPMASS=325.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0524 Da; putative annotation: N/A; putative formula: C6H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341309 SCANS=19770 117.035004 48.0 134.037994 602.0 149.046402 35.0 149.061798 110.0 178.028107 10.0 193.034897 21.0 193.051498 999.0 282.053406 13.0 325.076508 17.0 325.184814 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341310 PEPMASS=257.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 78.0239 Da; putative annotation: N/A; putative formula: C4H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341310 SCANS=19771 59.012402 429.0 60.019402 10.0 75.007301 13.0 81.704803 11.0 83.803299 10.0 91.400002 11.0 93.645103 12.0 95.023598 999.0 96.026802 17.0 101.023499 16.0 108.163101 13.0 109.039299 24.0 123.007698 12.0 139.0495 16.0 149.034607 399.0 150.0383 19.0 151.050705 83.0 167.045197 368.0 169.061203 12.0 179.045395 65.0 193.449707 12.0 194.511703 12.0 197.038193 15.0 197.056305 397.0 213.112793 44.0 213.149796 21.0 215.304398 13.0 216.363403 12.0 230.985107 11.0 256.235992 302.0 257.032196 48.0 257.069214 14.0 257.102692 79.0 257.139587 17.0 257.176514 114.0 257.201691 12.0 257.212189 14.0 257.23941 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341311 PEPMASS=611.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 462.1785 Da; putative annotation: N/A; putative formula: C18H30N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22MINUS_NEG:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341311 SCANS=19772 55.132198 134.0 59.013699 323.0 71.013702 147.0 89.024696 300.0 93.014801 137.0 94.701797 119.0 101.024597 350.0 149.046295 205.0 191.056 999.0 331.242706 119.0 365.172791 406.0 407.190704 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341312 PEPMASS=607.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 428.3298 Da; putative annotation: N/A; putative formula: C29H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096913_n:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341312 SCANS=19773 59.012299 830.0 66.656601 202.0 71.012299 714.0 71.815002 195.0 77.588997 215.0 78.957603 360.0 80.988602 225.0 89.022903 999.0 99.007301 254.0 101.861099 201.0 113.023102 560.0 119.033798 380.0 125.095497 264.0 157.583405 216.0 171.102203 359.0 178.666504 254.0 179.054001 484.0 218.336105 223.0 222.874496 314.0 285.017914 250.0 458.241608 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341313 PEPMASS=489.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341313 SCANS=19774 51.232201 109.0 55.6082 110.0 59.0121 757.0 71.0121 999.0 73.027901 168.0 79.222298 122.0 85.027702 494.0 100.665901 123.0 101.022697 199.0 101.055901 112.0 103.623398 130.0 103.629997 136.0 104.892502 127.0 119.092102 109.0 119.991997 121.0 123.910202 121.0 146.569305 129.0 166.062607 604.0 181.085999 569.0 191.618393 125.0 290.348206 129.0 343.138702 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341314 PEPMASS=238.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-.alpha.-Kainic acid (delta mass: 25.9765 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:3557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341314 SCANS=19775 72.007896 10.0 110.096298 28.0 128.070496 59.0 130.086105 14.0 154.086197 34.0 156.065598 18.0 176.068207 128.0 194.078903 999.0 212.089493 268.0 220.077103 16.0 238.069107 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341315 PEPMASS=755.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 592.3601 Da; putative annotation: N/A; putative formula: C38H48N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341315 SCANS=19776 55.017601 11.0 59.012798 54.0 71.012703 190.0 73.028397 105.0 83.012398 27.0 85.028397 113.0 87.0075 16.0 89.023003 35.0 97.006302 14.0 99.007896 58.0 101.0233 283.0 111.007401 26.0 112.984001 11.0 113.023399 157.0 131.033401 10.0 141.018707 12.0 143.033707 33.0 159.029007 37.0 161.044601 152.0 170.291504 11.0 192.5952 11.0 193.534393 11.0 447.312286 305.0 453.814301 13.0 609.36438 239.0 755.422913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341316 PEPMASS=339.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (delta mass: 16.0195 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_45:scan:4452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341316 SCANS=19777 183.013596 725.0 197.022705 999.0 198.034195 771.0 226.065598 324.0 323.171112 292.0 339.193909 278.0 339.196899 452.0 339.196899 725.0 339.214386 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341317 PEPMASS=625.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 476.1452 Da; putative annotation: N/A; putative formula: C23H30N2O3P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341317 SCANS=19778 50.8974 241.0 59.012901 487.0 89.0233 551.0 95.7677 220.0 101.023804 433.0 113.023399 436.0 128.034302 999.0 131.033997 436.0 131.070602 312.0 169.558304 238.0 185.031494 259.0 227.740601 276.0 317.150604 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341318 PEPMASS=778.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 519.5022 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:16744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341318 SCANS=19779 78.957802 999.0 96.968399 205.0 96.974403 12.0 110.9748 11.0 223.0009 13.0 241.011597 677.0 259.022491 253.0 259.049011 17.0 598.461426 11.0 616.471619 22.0 778.524414 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341319 PEPMASS=513.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 212.0453 Da; putative annotation: N/A; putative formula: C2H4N12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098462_n:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341319 SCANS=19780 57.0331 285.0 58.573299 89.0 59.012402 217.0 64.9403 90.0 71.012199 348.0 85.028099 114.0 87.006897 104.0 89.023003 307.0 99.0438 407.0 101.023201 212.0 113.023102 148.0 121.340103 109.0 124.015503 138.0 125.023102 298.0 131.070007 105.0 138.031296 548.0 139.038696 940.0 151.319305 120.0 161.044998 216.0 183.0271 355.0 222.136902 120.0 225.037506 435.0 239.056396 155.0 283.083099 489.0 293.087494 258.0 323.0755 570.0 365.087006 233.0 407.097412 148.0 467.118195 999.0 467.181793 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341320 PEPMASS=189.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 44.0363 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341320 SCANS=19781 72.991898 21.0 73.027901 29.0 79.956001 48.0 81.044403 22.0 82.039703 36.0 83.023804 26.0 85.028 28.0 87.007301 46.0 91.028801 68.0 94.028198 24.0 95.023598 23.0 99.0438 101.0 99.080101 225.0 101.023399 21.0 106.039803 70.0 107.023804 41.0 109.028198 412.0 109.039497 35.0 115.038696 304.0 118.039902 67.0 119.024002 32.0 120.018402 28.0 120.055199 46.0 121.039597 58.0 127.038399 28.0 127.0755 104.0 129.054092 34.0 130.039902 34.0 132.055405 30.0 134.034805 29.0 135.018707 32.0 135.055298 52.0 143.034103 26.0 144.044296 129.0 144.054703 32.0 144.9216 61.0 145.048004 999.0 146.034302 24.0 147.055603 35.0 147.066498 76.0 148.050903 71.0 149.057693 30.0 162.029907 26.0 162.066101 88.0 171.0289 27.0 171.066101 22.0 188.985901 96.0 189.039597 38.0 189.055405 106.0 189.076401 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341321 PEPMASS=401.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 158.0505 Da; putative annotation: N/A; putative formula: C7H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341321 SCANS=19782 50.2159 41.0 57.033501 59.0 59.012798 88.0 71.012901 127.0 72.992104 139.0 73.028503 69.0 78.917702 44.0 78.958099 573.0 78.984901 79.0 79.956299 95.0 80.964203 640.0 85.028503 129.0 87.007797 194.0 91.945702 41.0 94.979797 138.0 94.989197 53.0 96.959099 474.0 96.968597 152.0 97.028603 79.0 99.924698 59.0 101.023399 131.0 103.079697 55.0 103.919403 80.0 106.979698 42.0 110.023804 44.0 111.008102 39.0 111.044197 77.0 112.039803 46.0 113.023499 176.0 116.927597 112.0 125.023499 113.0 126.055199 49.0 127.039101 83.0 128.034607 59.0 129.0186 69.0 134.975098 57.0 138.476593 41.0 148.990494 127.0 152.985794 97.0 161.059494 41.0 164.985794 218.0 206.996201 58.0 210.247696 82.0 225.007294 305.0 371.823212 44.0 375.235596 41.0 399.093414 47.0 400.091797 58.0 401.076813 999.0 401.109314 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341322 PEPMASS=841.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 500.1761 Da; putative annotation: N/A; putative formula: C21H40O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341322 SCANS=19783 59.012699 377.0 71.013 394.0 71.259804 119.0 72.213203 144.0 77.654404 138.0 79.931396 121.0 85.028397 258.0 89.023499 308.0 92.331299 139.0 101.023399 306.0 104.975304 118.0 113.023201 999.0 113.416603 136.0 161.044601 197.0 193.071198 186.0 273.749695 139.0 303.140686 410.0 377.230591 145.0 516.039185 140.0 517.175293 206.0 544.017517 139.0 602.212219 135.0 841.288879 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341323 PEPMASS=381.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.1546 Da; putative annotation: N/A; putative formula: C8H21N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341323 SCANS=19784 57.033901 124.0 57.034302 110.0 59.013 113.0 59.013401 145.0 59.013901 111.0 71.012299 266.0 71.012901 474.0 71.013397 641.0 71.014 522.0 71.014603 310.0 71.015099 114.0 72.991402 138.0 72.991997 274.0 72.992599 409.0 72.993202 381.0 72.993797 238.0 72.994301 106.0 75.007599 109.0 75.008202 168.0 75.008797 166.0 85.027702 230.0 85.028397 448.0 85.029099 662.0 85.0299 607.0 85.030602 378.0 85.031403 167.0 87.0084 133.0 87.009102 135.0 95.012802 181.0 95.013702 238.0 95.014603 186.0 95.015503 109.0 99.007004 121.0 99.008003 202.0 99.008904 232.0 99.009804 163.0 113.021599 317.0 113.022697 651.0 113.023903 999.0 113.025002 972.0 113.026199 621.0 113.027298 294.0 159.116898 161.0 159.118805 158.0 193.031006 112.0 193.033493 185.0 193.036102 210.0 193.038605 146.0 235.132599 138.0 235.136002 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341324 PEPMASS=245.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 51.9646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341324 SCANS=19785 57.033199 18.0 59.012501 261.0 61.987 59.0 71.012398 137.0 72.9916 47.0 73.028099 27.0 75.007301 103.0 78.957497 85.0 80.963898 16.0 81.033096 29.0 83.012299 51.0 85.028 250.0 86.031403 16.0 87.007301 73.0 89.022903 314.0 92.926598 259.0 92.932404 17.0 94.923599 154.0 96.007797 18.0 96.958603 206.0 96.968201 32.0 97.028198 62.0 99.007202 36.0 101.022903 80.0 103.002098 20.0 103.020699 21.0 113.023102 35.0 113.034302 80.0 115.002098 131.0 119.033501 42.0 124.005997 61.0 129.018204 50.0 131.033707 146.0 135.028503 81.0 142.060806 26.0 145.097305 18.0 147.045807 21.0 154.011307 24.0 161.044403 421.0 162.048096 31.0 165.039597 36.0 175.023804 242.0 176.899796 29.0 179.055206 999.0 180.059296 65.0 191.055099 108.0 193.035706 17.0 195.050705 83.0 237.014893 16.0 243.017105 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341325 PEPMASS=807.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 422.1594 Da; putative annotation: N/A; putative formula: C24H29N2O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341325 SCANS=19786 91.053703 13.0 127.050003 41.0 134.036102 79.0 137.022903 13.0 140.021606 104.0 149.059692 49.0 155.045197 378.0 161.034607 12.0 169.039902 13.0 176.070908 11.0 178.026199 87.0 193.049896 345.0 221.060806 11.0 225.054703 12.0 229.098206 18.0 237.055298 12.0 239.071396 64.0 247.1082 14.0 249.055405 37.0 250.0634 14.0 266.057892 14.0 267.066406 492.0 281.081696 26.0 282.089813 214.0 297.11319 162.0 298.08551 14.0 308.068787 11.0 311.056305 69.0 313.107788 21.0 323.092712 12.0 326.079712 232.0 327.217407 29.0 341.102997 999.0 421.151886 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341326 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 180.02 Da; putative annotation: N/A; putative formula: C6H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep3:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341326 SCANS=19787 56.162701 189.0 59.012402 548.0 60.66 190.0 71.012299 870.0 72.991501 207.0 78.957497 792.0 80.963501 205.0 83.012199 233.0 85.027901 296.0 87.007401 999.0 87.3153 196.0 87.910599 194.0 89.022903 352.0 96.958702 895.0 96.968201 234.0 97.027901 203.0 98.0597 325.0 100.039101 690.0 101.023201 583.0 103.019203 182.0 112.984802 318.0 113.023102 358.0 126.055298 274.0 126.903397 251.0 140.034103 194.0 143.0336 219.0 144.043701 205.0 161.045105 296.0 170.046005 499.0 193.071594 268.0 211.0009 486.0 240.0009 204.0 256.075897 176.0 293.528992 207.0 307.151398 249.0 323.095215 204.0 355.123901 986.0 391.075012 698.0 391.119507 755.0 391.171387 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341327 PEPMASS=268.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 179.1446 Da; putative annotation: N/A; putative formula: H13N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:KA-3-pos:scan:4206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341327 SCANS=19788 59.013699 126.0 61.9883 50.0 71.013901 78.0 87.008797 145.0 88.0121 56.0 88.040398 640.0 89.024399 999.0 92.928001 39.0 94.925201 49.0 96.922302 54.0 96.969597 189.0 101.024498 101.0 102.957001 193.0 113.024597 77.0 114.056099 48.0 115.003601 57.0 116.0718 57.0 119.034897 99.0 130.087494 56.0 131.046097 242.0 131.983505 178.0 132.030304 622.0 132.049606 60.0 136.034698 37.0 140.011993 72.0 142.012299 41.0 146.046097 52.0 148.0504 43.0 154.012405 55.0 171.006302 93.0 179.056503 52.0 184.001999 371.0 184.059692 32.0 195.992401 39.0 199.968307 36.0 212.587997 92.0 212.594604 52.0 221.999603 36.0 222.098206 38.0 223.134094 125.0 224.043106 37.0 238.117401 29.0 241.217407 30.0 268.03299 54.0 268.076599 86.0 268.147308 225.0 268.155487 56.0 268.163788 30.0 268.200287 30.0 268.236603 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341328 PEPMASS=546.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 114.0226 Da; putative annotation: N/A; putative formula: C7H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341328 SCANS=19789 53.096699 12.0 56.715099 11.0 71.014 22.0 75.008904 33.0 78.529602 11.0 82.234299 11.0 85.0299 334.0 86.033302 68.0 87.008797 36.0 87.033897 19.0 93.001404 12.0 95.014397 139.0 96.017502 28.0 99.009201 105.0 100.012299 34.0 101.013496 16.0 103.003899 42.0 113.025002 678.0 114.028297 187.0 115.003899 22.0 115.028999 81.0 117.019699 38.0 129.019897 39.0 130.023804 12.0 157.015503 17.0 162.0569 18.0 173.6763 12.0 175.026001 107.0 176.0289 56.0 177.030197 21.0 230.350906 12.0 240.8685 13.0 273.435303 14.0 281.049591 12.0 282.076599 13.0 283.081299 12.0 311.116486 20.0 312.124115 31.0 313.127289 16.0 317.710297 17.0 339.149902 96.0 340.155792 208.0 341.158905 289.0 342.163605 264.0 368.189209 62.0 369.192688 78.0 370.195007 181.0 508.448486 13.0 528.216125 20.0 546.228882 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341329 PEPMASS=1007.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 814.3359 Da; putative annotation: N/A; putative formula: C42H50N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent5:scan:6678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341329 SCANS=19790 71.012199 145.0 72.991302 255.0 85.028 96.0 89.022499 50.0 92.189102 129.0 93.738503 24.0 93.9319 51.0 94.910698 26.0 99.007103 47.0 103.002098 25.0 105.017502 32.0 112.0149 43.0 113.022797 346.0 131.033401 46.0 133.012802 145.0 133.0215 28.0 139.0 35.0 144.433807 25.0 153.014801 38.0 154.362198 25.0 154.994705 388.0 157.146805 28.0 166.994598 71.0 175.023804 42.0 177.0392 38.0 193.033997 278.0 205.034302 33.0 251.448898 28.0 423.292389 59.0 639.312317 41.0 683.31189 31.0 845.35791 999.0 845.484314 19.0 857.358521 70.0 901.342773 296.0 963.380615 57.0 1007.368713 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341330 PEPMASS=960.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 799.4864 Da; putative annotation: N/A; putative formula: C58H61N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_RG2_01_8500:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341330 SCANS=19791 71.013 49.0 73.031601 35.0 80.793602 26.0 85.029602 171.0 85.652901 31.0 87.007401 26.0 89.028397 67.0 95.014801 25.0 96.957802 30.0 99.007004 43.0 101.025497 351.0 113.026299 339.0 114.025299 30.0 121.028999 199.0 129.026093 30.0 131.034897 188.0 132.040802 57.0 143.0327 94.0 144.055298 32.0 159.030304 124.0 161.044693 726.0 162.048294 135.0 172.938507 23.0 179.056 91.0 203.928497 32.0 222.901703 27.0 240.877899 28.0 281.937012 57.0 411.982391 33.0 430.940796 33.0 431.960602 26.0 432.177612 28.0 523.95697 65.0 541.429871 29.0 543.952576 90.0 544.959229 41.0 557.952087 24.0 578.979004 32.0 751.436523 133.0 751.492981 42.0 752.460693 35.0 765.960083 55.0 785.980286 61.0 805.981873 381.0 806.98877 142.0 807.981079 24.0 911.620117 24.0 913.498474 999.0 914.503723 440.0 915.524719 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341331 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALBUTAMOL (delta mass: 62.0366 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341331 SCANS=19792 70.028503 11.0 71.048798 20.0 72.044098 40.0 85.028198 19.0 98.0233 273.0 99.007401 28.0 99.043503 13.0 111.0802 21.0 114.054703 17.0 116.049202 12.0 116.070297 24.0 118.031403 15.0 125.095398 19.0 130.086197 34.0 140.106903 13.0 146.059799 14.0 156.138107 13.0 168.138306 81.0 170.154297 46.0 174.055603 14.0 180.138596 77.0 183.076401 18.0 185.165405 16.0 194.154205 13.0 196.095596 33.0 196.133698 245.0 198.148895 14.0 198.975693 76.0 206.117798 22.0 210.148193 45.0 212.1651 80.0 213.064194 27.0 224.128906 323.0 238.144608 795.0 240.085999 29.0 240.987198 89.0 241.0569 61.0 246.149796 29.0 254.176498 51.0 256.010986 29.0 256.079193 11.0 264.160492 275.0 282.171112 741.0 300.069092 26.0 300.181885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341332 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G4:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341332 SCANS=19793 52.675301 147.0 56.790798 128.0 57.0341 298.0 59.013302 999.0 67.063004 140.0 71.013397 312.0 71.049797 177.0 73.029198 159.0 76.125397 148.0 83.050102 192.0 85.029503 373.0 97.066002 170.0 98.913696 146.0 101.643799 164.0 111.045799 145.0 115.040802 257.0 123.045403 153.0 125.061302 215.0 129.055695 151.0 141.093307 260.0 144.960495 189.0 145.051193 204.0 167.108002 344.0 185.118698 346.0 200.952805 200.0 211.098801 308.0 229.017807 194.0 229.108307 896.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341333 PEPMASS=117.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:3625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341333 SCANS=19794 58.004902 136.0 58.005299 164.0 58.005699 143.0 59.0121 138.0 59.012501 378.0 59.013 638.0 59.013401 798.0 59.013802 594.0 59.014301 330.0 71.012398 227.0 71.012901 377.0 71.013496 460.0 71.014099 329.0 71.014603 169.0 72.9916 267.0 72.992104 483.0 72.992699 667.0 72.993301 546.0 72.993896 316.0 72.994499 100.0 73.028198 142.0 73.028801 297.0 73.029404 324.0 73.0299 211.0 74.022697 125.0 74.0233 355.0 74.023903 647.0 74.024498 918.0 74.025101 811.0 74.025703 488.0 74.026299 188.0 89.024101 91.0 99.924698 159.0 99.925598 200.0 99.926498 178.0 99.927498 111.0 116.926399 106.0 116.927597 138.0 116.928802 106.0 116.930603 148.0 116.931801 208.0 116.932999 488.0 116.934196 827.0 116.935402 999.0 116.9366 696.0 116.937798 351.0 117.017601 92.0 117.018799 93.0 117.056 100.0 117.057198 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341334 PEPMASS=283.802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 102.7298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6580:FRAG_NEG_1612:scan:2251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341334 SCANS=19795 55.0182 166.0 57.033798 134.0 59.012901 167.0 59.013401 233.0 59.013802 196.0 69.0336 129.0 69.034203 146.0 71.011803 161.0 71.012398 440.0 71.012901 756.0 71.013496 999.0 71.014099 794.0 71.014603 461.0 71.015198 141.0 72.992401 129.0 72.992996 129.0 73.028099 226.0 73.028702 384.0 73.029297 483.0 73.0299 359.0 73.030502 198.0 85.028099 185.0 85.028801 311.0 85.029503 385.0 85.030296 283.0 85.030998 155.0 97.029099 148.0 101.0214 153.0 101.0224 425.0 101.0233 717.0 101.0243 903.0 101.025299 683.0 101.026199 390.0 114.9328 173.0 114.933899 441.0 114.935097 730.0 114.936302 860.0 114.937401 618.0 114.938599 340.0 163.055603 162.0 163.057602 428.0 163.059601 715.0 163.061493 851.0 163.063507 613.0 163.065506 337.0 283.114502 146.0 283.118988 167.0 283.260193 173.0 283.264709 234.0 283.269196 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341335 PEPMASS=315.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B2:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341335 SCANS=19796 57.034 138.0 58.338501 76.0 59.013199 425.0 71.013397 168.0 72.992599 118.0 73.029099 167.0 74.754097 84.0 81.034203 139.0 85.029297 217.0 87.044899 217.0 97.029701 173.0 99.0448 213.0 113.024498 168.0 115.039597 609.0 125.061203 136.0 153.020294 123.0 153.055801 999.0 178.929993 116.0 209.118393 112.0 255.123199 110.0 271.155914 145.0 315.145691 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341336 PEPMASS=260.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 35.0369 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341336 SCANS=19797 98.022797 94.0 113.034302 152.0 136.079895 111.0 145.100494 917.0 199.105896 403.0 225.084106 999.0 243.101303 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341337 PEPMASS=320.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 100.0235 Da; putative annotation: N/A; putative formula: C2H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341337 SCANS=19798 59.013699 391.0 59.015499 19.0 60.017101 75.0 71.013702 118.0 72.017097 30.0 83.013901 11.0 85.029503 44.0 86.032799 17.0 89.024399 131.0 90.027802 39.0 95.013802 17.0 101.024399 64.0 102.027802 39.0 113.024498 51.0 114.027901 34.0 119.035103 73.0 120.038399 32.0 173.500793 11.0 202.078796 241.0 202.095901 47.0 202.100403 30.0 202.107697 15.0 320.106995 999.0 320.125305 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341338 PEPMASS=1061.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 882.4993 Da; putative annotation: N/A; putative formula: C47H70N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341338 SCANS=19799 83.012802 58.0 85.028397 274.0 87.007797 56.0 89.016701 13.0 89.023399 822.0 89.028702 19.0 95.012802 135.0 97.028099 57.0 99.007599 23.0 99.943901 25.0 101.015602 13.0 101.023399 543.0 101.029503 10.0 101.031097 19.0 113.013802 13.0 113.023399 999.0 113.0308 19.0 119.033897 161.0 125.023598 74.0 131.034103 98.0 137.023407 17.0 142.026306 98.0 143.034195 246.0 149.044998 75.0 155.033905 14.0 161.0448 475.0 161.055801 12.0 161.059998 20.0 167.034195 13.0 179.055603 291.0 185.044403 14.0 218.602707 56.0 218.628799 17.0 221.1548 53.0 236.104996 60.0 293.174713 10.0 303.149902 18.0 346.601196 11.0 443.3526 21.0 539.377319 65.0 719.434326 20.0 737.450073 109.0 749.449219 50.0 767.459595 33.0 899.50293 540.0 1061.548096 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341339 PEPMASS=797.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 460.1576 Da; putative annotation: N/A; putative formula: C18H24N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76LM_BESC-866-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run175:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341339 SCANS=19800 119.050102 110.0 155.034897 13.0 163.0401 599.0 173.045303 90.0 191.056107 155.0 337.092896 999.0 459.154205 36.0 797.248718 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341340 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 159.133 Da; putative annotation: N/A; putative formula: C3H13N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:C18_RH2O_NEG_1b:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341340 SCANS=19801 59.012901 231.0 62.9757 158.0 71.012802 194.0 197.002899 482.0 207.008301 161.0 218.031998 927.0 224.582306 151.0 271.172394 176.0 289.143494 188.0 289.181305 175.0 315.160706 216.0 333.173187 234.0 376.744904 210.0 377.077789 225.0 377.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341341 PEPMASS=313.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 160.0531 Da; putative annotation: N/A; putative formula: C3H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:838758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341341 SCANS=19802 58.976501 64.0 59.433899 146.0 68.9981 999.0 137.024307 155.0 142.498398 84.0 159.045807 286.0 165.263 50.0 167.049301 155.0 175.038895 243.0 177.020096 87.0 177.259506 44.0 207.141693 115.0 209.121002 70.0 213.405396 19.0 217.088806 87.0 223.074097 308.0 224.076508 106.0 225.053802 297.0 226.0625 92.0 227.076401 19.0 228.072098 106.0 229.185104 72.0 240.042007 202.0 241.091293 402.0 242.0047 197.0 243.065598 490.0 251.068604 161.0 253.057404 38.0 255.062103 65.0 269.080414 233.0 270.085602 693.0 270.152802 31.0 285.081696 74.0 313.072388 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341342 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 110.0737 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341342 SCANS=19803 56.4688 237.0 57.033501 316.0 57.602798 246.0 59.012798 751.0 71.012802 420.0 73.028503 399.0 75.007896 246.0 80.963898 416.0 85.028603 612.0 97.0289 508.0 99.008102 360.0 99.044701 450.0 109.065201 359.0 111.044403 242.0 117.691803 227.0 219.671997 999.0 303.0961 382.0 303.141602 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341343 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040"" (delta mass: 46.0185 Da; putative annotation: N/A; putative formula: H2N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC10:scan:10169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341343 SCANS=19804 113.973701 78.0 120.040604 674.0 161.037903 883.0 161.044006 387.0 292.4552 78.0 340.997711 326.0 341.079895 596.0 341.106293 496.0 341.106293 999.0 342.116608 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341344 PEPMASS=193.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:3906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341344 SCANS=19805 41.001801 250.0 43.017502 500.0 43.754398 214.0 44.867699 214.0 44.9977 250.0 51.031601 214.0 53.034698 214.0 55.018002 250.0 57.0303 500.0 57.972401 250.0 58.736698 214.0 59.0107 999.0 66.004799 214.0 69.033699 500.0 71.011703 500.0 73.024902 749.0 74.019096 214.0 79.014603 250.0 81.033699 214.0 83.012901 250.0 85.025101 999.0 85.999802 250.0 87.000999 500.0 87.159698 214.0 88.012001 214.0 95.014 250.0 97.028702 500.0 99.003098 749.0 101.025597 250.0 111.001701 250.0 112.013802 250.0 113.024597 250.0 114.033897 214.0 117.015701 250.0 121.069801 214.0 124.011703 214.0 125.0233 214.0 127.039597 214.0 128.004593 214.0 130.9422 214.0 132.047699 214.0 137.020996 250.0 140.016495 214.0 142.025894 214.0 146.9758 214.0 148.991501 214.0 155.031601 250.0 161.0401 214.0 165.009399 214.0 193.071503 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341345 PEPMASS=521.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 180.0568 Da; putative annotation: N/A; putative formula: C5H12N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H5:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341345 SCANS=19806 59.013 793.0 71.013199 999.0 81.888802 560.0 84.282799 454.0 85.615097 537.0 89.0242 695.0 91.918602 916.0 113.024498 605.0 119.826202 495.0 152.178604 527.0 154.457794 573.0 156.860794 563.0 161.359604 554.0 222.064606 503.0 245.1129 589.0 257.082703 835.0 299.093414 967.0 341.105286 693.0 361.957001 511.0 449.535095 703.0 457.463287 668.0 474.464386 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341346 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341346 SCANS=19807 52.367001 122.0 53.455898 128.0 59.012798 381.0 64.012199 119.0 69.553802 120.0 70.0821 138.0 71.012802 398.0 72.992104 372.0 73.028397 544.0 75.007797 274.0 83.013199 158.0 83.0494 147.0 83.270599 123.0 85.028503 925.0 87.007896 981.0 89.0233 397.0 93.5849 119.0 97.028503 503.0 99.008003 197.0 99.044098 376.0 101.023804 268.0 109.0289 124.0 111.043999 253.0 113.023598 301.0 115.039497 161.0 123.044098 258.0 125.0233 187.0 127.038902 332.0 127.869301 156.0 139.038895 307.0 141.055801 139.0 143.034607 255.0 143.864807 163.0 146.059402 135.0 153.055206 205.0 162.838303 923.0 164.835403 999.0 181.050598 189.0 203.055405 712.0 220.774002 718.0 235.082596 302.0 236.106201 144.0 249.1203 136.0 292.982208 157.0 293.083588 740.0 293.117096 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341347 PEPMASS=433.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 344.2197 Da; putative annotation: N/A; putative formula: C18H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341347 SCANS=19808 55.018101 32.0 57.033798 51.0 58.005299 64.0 59.010899 29.0 59.013199 371.0 61.133999 26.0 71.013397 810.0 71.049797 44.0 72.992599 88.0 73.028999 106.0 75.436996 26.0 77.962303 30.0 83.013603 69.0 84.271202 29.0 85.029198 340.0 87.008598 54.0 89.0242 360.0 92.221901 32.0 95.013802 92.0 99.008598 51.0 99.045502 34.0 101.024399 428.0 109.029602 242.0 113.024498 225.0 119.035004 137.0 119.050201 104.0 125.024498 40.0 133.029007 109.0 143.035507 36.0 147.663895 29.0 151.003799 72.0 151.039993 93.0 161.024399 276.0 161.0457 173.0 162.028107 43.0 179.056198 56.0 271.060608 104.0 271.191193 115.0 415.232605 50.0 433.144012 70.0 433.244202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341348 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 266.0788 Da; putative annotation: N/A; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341348 SCANS=19809 69.0345 19.0 81.0345 69.0 83.013802 36.0 93.0345 64.0 95.013901 13.0 97.029503 28.0 107.013802 20.0 108.021698 12.0 109.029503 112.0 110.032898 36.0 119.050301 102.0 121.029503 171.0 123.008797 56.0 123.045197 388.0 124.016602 228.0 125.024399 730.0 125.0327 13.0 133.029602 35.0 134.032898 13.0 135.045197 28.0 137.024506 33.0 149.024399 25.0 149.995804 450.0 151.003693 75.0 153.019302 16.0 161.024506 118.0 162.027802 55.0 163.0298 33.0 166.0271 14.0 167.035004 758.0 168.0065 556.0 169.014297 53.0 179.035004 103.0 189.019302 21.0 189.055893 25.0 191.035004 18.0 202.078796 97.0 202.095901 16.0 202.100601 12.0 227.071503 32.0 257.045593 18.0 273.076904 999.0 273.091187 14.0 325.082794 20.0 341.066711 31.0 389.218292 41.0 417.082886 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341349 PEPMASS=569.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 480.1843 Da; putative annotation: N/A; putative formula: C18H20N14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341349 SCANS=19810 53.157101 74.0 56.760899 64.0 57.033199 69.0 59.0126 999.0 68.352699 66.0 70.000397 237.0 71.012398 353.0 71.244797 67.0 73.028099 117.0 81.033302 81.0 85.028099 485.0 88.1688 71.0 89.022903 94.0 95.012497 191.0 96.776604 76.0 101.0233 148.0 109.028099 114.0 109.0644 62.0 113.022697 205.0 127.038597 139.0 139.001907 89.0 151.0755 142.0 177.037506 77.0 199.023499 286.0 216.895706 72.0 239.928497 67.0 313.12851 124.0 345.084808 99.0 389.144501 177.0 539.204773 138.0 551.195618 127.0 569.208191 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341350 PEPMASS=447.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 253.2038 Da; putative annotation: N/A; putative formula: C15H27NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341350 SCANS=19811 55.018101 14.0 57.033699 20.0 59.0131 369.0 61.431 10.0 69.034103 11.0 71.013199 219.0 72.992599 35.0 73.028801 55.0 75.008202 21.0 80.297997 12.0 83.013397 21.0 85.028999 141.0 89.024101 149.0 91.891998 15.0 93.558899 13.0 98.060898 32.0 101.0242 117.0 102.8508 11.0 109.029404 19.0 114.056099 23.0 119.034698 16.0 140.071304 63.0 145.028595 13.0 194.103302 243.0 227.201599 608.0 240.233307 512.0 241.216705 14.0 264.233185 18.0 326.270294 66.0 386.291992 65.0 404.301392 999.0 447.333008 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341351 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 96.0569 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2103085_NEG:scan:3659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341351 SCANS=19812 53.368801 57.0 55.882999 49.0 59.013302 309.0 60.084 54.0 61.029099 55.0 66.941803 59.0 70.444397 47.0 71.013397 79.0 72.992699 108.0 75.008499 64.0 76.2724 45.0 80.274498 43.0 89.0243 127.0 95.750099 51.0 97.903397 59.0 99.217796 49.0 101.024399 497.0 113.060799 140.0 120.984703 59.0 147.066193 870.0 152.656906 62.0 163.061096 999.0 176.792099 61.0 189.128098 169.0 205.107803 762.0 215.107101 56.0 233.081406 132.0 233.117905 257.0 233.154999 103.0 234.888702 62.0 247.678497 64.0 277.108093 354.0 277.128387 249.0 277.143311 318.0 277.181396 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341352 PEPMASS=604.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 256.0966 Da; putative annotation: N/A; putative formula: C13H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_1-neg:scan:3764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341352 SCANS=19813 198.936295 45.0 199.944 34.0 201.062103 13.0 272.043213 57.0 273.075195 193.0 274.058685 280.0 275.040497 286.0 276.049713 63.0 277.122009 21.0 326.041412 71.0 327.077515 321.0 328.090912 999.0 329.085693 862.0 330.085114 595.0 331.094299 124.0 332.079895 34.0 355.138885 11.0 372.204407 12.0 390.078186 20.0 391.06311 22.0 392.103485 15.0 407.166595 14.0 408.069 46.0 409.078613 33.0 410.103394 23.0 467.42981 18.0 468.344788 31.0 483.463104 11.0 484.503113 18.0 488.711487 11.0 499.401611 20.0 500.476898 27.0 501.473389 17.0 505.239105 20.0 505.963409 68.0 506.755005 29.0 514.065674 20.0 515.173828 16.0 554.576782 16.0 559.344421 19.0 560.32428 17.0 567.993713 17.0 585.181274 34.0 586.268127 75.0 603.33783 44.0 604.330688 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341353 PEPMASS=519.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 356.1821 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:10607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341353 SCANS=19814 53.418201 43.0 59.013 483.0 59.563801 44.0 61.530899 45.0 65.195198 46.0 66.845802 41.0 71.0131 999.0 73.028801 69.0 83.013199 60.0 83.049698 167.0 83.531998 48.0 85.028999 135.0 86.189102 48.0 89.023903 375.0 91.912598 123.0 91.915199 102.0 99.0084 73.0 101.024101 499.0 112.985603 237.0 113.024101 244.0 119.034897 147.0 119.411003 48.0 121.029503 125.0 121.2808 49.0 129.364105 48.0 131.035004 220.0 140.793701 50.0 152.095703 51.0 160.813095 52.0 161.045593 117.0 164.925293 53.0 169.014206 91.0 171.808502 58.0 189.092407 201.0 211.134003 204.0 247.096695 56.0 265.145111 105.0 311.128815 117.0 335.074402 50.0 355.17511 245.0 410.453491 61.0 434.943909 58.0 487.740204 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341354 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 326.116 Da; putative annotation: Maltitol - 40.0 eV; putative formula: C12H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341354 SCANS=19815 51.865398 45.0 52.317402 44.0 59.013199 243.0 71.013298 210.0 74.354103 51.0 75.008301 123.0 76.3368 50.0 79.084297 57.0 85.029099 81.0 89.0242 490.0 89.177803 64.0 95.954903 56.0 101.024399 236.0 109.029198 89.0 113.024498 95.0 116.8274 57.0 116.928703 116.0 118.9244 119.0 119.035301 172.0 119.050301 872.0 123.008598 63.0 125.097504 142.0 131.0354 58.0 137.025101 64.0 137.848007 55.0 137.913605 59.0 138.032394 172.0 145.030197 73.0 145.750107 62.0 156.4272 50.0 159.1026 90.0 161.045502 69.0 161.060699 57.0 163.040405 999.0 177.056107 251.0 183.029999 217.0 187.077301 96.0 187.098297 92.0 192.7052 62.0 197.046295 240.0 231.381393 58.0 261.133911 96.0 295.295898 64.0 325.10791 381.0 327.072815 182.0 341.088501 204.0 413.980591 58.0 431.320892 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341355 PEPMASS=827.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 486.1585 Da; putative annotation: 1-Kestose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341355 SCANS=19816 59.0135 94.0 59.122601 91.0 71.013603 255.0 83.549202 112.0 85.029198 246.0 89.0242 567.0 90.068199 96.0 91.875099 198.0 101.0242 181.0 113.024498 999.0 119.0354 133.0 125.024399 140.0 161.045593 480.0 179.055801 551.0 187.0327 110.0 323.098206 419.0 341.109192 241.0 382.408813 123.0 459.559601 129.0 494.256287 159.0 570.517273 125.0 665.214417 338.0 714.969971 123.0 770.61853 170.0 827.265381 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341356 PEPMASS=569.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 390.094 Da; putative annotation: Khelloside; putative formula: C19H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:90 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341356 SCANS=19817 51.178001 203.0 59.012402 416.0 71.012497 465.0 71.767998 313.0 77.450996 197.0 78.749001 209.0 78.957703 479.0 85.028198 296.0 85.092903 230.0 87.007698 530.0 88.571701 190.0 89.022903 271.0 94.979599 440.0 96.968399 576.0 101.023003 314.0 111.007401 311.0 113.022903 444.0 117.018097 205.0 141.017502 999.0 155.9729 187.0 159.027603 286.0 161.044403 281.0 177.038895 304.0 179.055206 248.0 283.340912 216.0 333.236115 205.0 339.091797 252.0 349.527313 217.0 363.091797 271.0 519.133301 205.0 538.99353 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341357 PEPMASS=465.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 316.0951 Da; putative annotation: N/A; putative formula: C9H22N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096839_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341357 SCANS=19818 50.3699 29.0 55.672401 30.0 59.012402 525.0 66.521896 32.0 71.012398 415.0 73.028099 115.0 78.668198 34.0 85.028 35.0 89.0177 72.0 89.022903 999.0 94.731102 34.0 96.959503 41.0 99.007301 180.0 101.023003 432.0 111.007896 39.0 112.984398 52.0 113.023003 184.0 119.0336 115.0 123.043999 58.0 125.023003 68.0 126.903297 34.0 131.033997 235.0 137.023499 62.0 138.030502 45.0 149.044495 463.0 152.011093 40.0 153.0186 33.0 153.054703 280.0 161.045197 34.0 165.054398 190.0 167.034103 140.0 178.026596 54.0 180.042801 63.0 181.050507 76.0 191.055405 126.0 193.049896 152.0 195.065201 213.0 196.036896 43.0 206.560394 40.0 208.037598 73.0 211.060699 398.0 223.061005 130.0 239.055298 49.0 241.071503 502.0 311.077698 122.0 465.141388 61.0 465.23291 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341358 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341358 SCANS=19819 59.0131 47.0 71.013397 179.0 72.992599 19.0 73.028999 37.0 83.013496 17.0 85.029198 54.0 87.008499 102.0 89.0242 119.0 99.008698 30.0 101.024498 229.0 104.927902 12.0 105.055603 42.0 113.024597 104.0 119.035004 56.0 123.045097 11.0 133.0298 21.0 135.045303 35.0 143.035004 24.0 148.016693 21.0 149.024399 126.0 151.040604 11.0 159.029495 24.0 161.025208 15.0 161.0457 224.0 163.039993 14.0 177.018005 13.0 179.036194 46.0 179.055695 23.0 189.019806 35.0 194.021194 47.0 207.030106 423.0 267.051086 999.0 267.108795 353.0 267.139313 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341359 PEPMASS=681.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.3047 Da; putative annotation: N/A; putative formula: C30H48O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341359 SCANS=19820 57.9743 65.0 59.012699 264.0 71.012497 242.0 85.028198 106.0 96.208298 61.0 99.007401 88.0 101.0233 200.0 113.023201 160.0 119.033302 85.0 119.209999 62.0 141.091293 176.0 143.107407 116.0 144.488693 53.0 144.781601 59.0 161.0448 540.0 283.169006 89.0 340.576813 53.0 341.212708 90.0 356.887207 66.0 381.243103 92.0 382.834503 66.0 445.296997 173.0 473.29071 81.0 635.345398 597.0 658.639221 75.0 681.349487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341360 PEPMASS=653.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 474.3366 Da; putative annotation: N/A; putative formula: C23H42N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341360 SCANS=19821 51.1749 96.0 59.0126 244.0 62.9533 113.0 67.001801 100.0 67.669296 718.0 70.442596 108.0 71.012497 386.0 89.0233 877.0 97.0056 207.0 105.018204 160.0 112.984497 219.0 113.023399 276.0 119.033798 390.0 122.779602 134.0 123.077301 112.0 143.033798 114.0 147.028793 316.0 161.044403 236.0 179.055405 999.0 653.393188 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341361 PEPMASS=923.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 760.3838 Da; putative annotation: N/A; putative formula: C45H52N4O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341361 SCANS=19822 67.851997 79.0 71.012497 149.0 73.028099 141.0 78.667099 16.0 83.012497 62.0 85.028397 21.0 89.023102 43.0 95.012497 29.0 96.999496 21.0 97.028198 144.0 101.023201 932.0 103.038902 61.0 113.0233 51.0 115.039001 48.0 119.033699 27.0 131.033997 26.0 143.033798 199.0 143.752701 19.0 161.044601 999.0 163.060196 357.0 205.070908 125.0 247.081894 430.0 247.121597 21.0 251.367905 20.0 265.093292 144.0 301.523987 17.0 325.076996 26.0 325.114105 381.0 328.854095 18.0 348.573486 20.0 371.121613 21.0 452.777496 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341362 PEPMASS=914.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 751.3941 Da; putative annotation: N/A; putative formula: C43H53N5O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341362 SCANS=19823 68.205299 130.0 71.012604 208.0 73.028099 114.0 80.963501 40.0 83.012497 84.0 87.007797 39.0 89.023003 80.0 93.520203 37.0 97.028 129.0 101.023102 999.0 103.038803 92.0 103.791298 36.0 113.023003 61.0 118.063904 34.0 119.033897 40.0 125.023399 41.0 131.033005 54.0 143.033493 190.0 161.044296 696.0 163.060501 295.0 169.383698 45.0 170.470398 38.0 205.070602 165.0 247.081802 208.0 325.114197 87.0 588.329773 52.0 914.458191 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341363 PEPMASS=232.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 68.9973 Da; putative annotation: N/A; putative formula: CH-1N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E2_NEG:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341363 SCANS=19824 51.089901 159.0 55.606098 166.0 57.0331 662.0 59.012501 999.0 69.033096 231.0 70.093597 540.0 71.012398 659.0 71.0485 211.0 72.9916 371.0 73.028 488.0 75.007202 783.0 75.9272 151.0 79.896103 180.0 81.033302 309.0 83.048698 536.0 87.043999 358.0 89.0233 218.0 95.048798 182.0 96.777603 260.0 99.0438 275.0 99.063202 182.0 101.022903 301.0 109.064301 279.0 122.219101 176.0 125.059097 294.0 127.074997 363.0 145.049698 304.0 165.073196 394.0 171.064697 621.0 214.912506 278.0 215.055099 242.0 215.091507 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341364 PEPMASS=292.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 113.8889 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341364 SCANS=19825 52.058399 202.0 54.216999 222.0 59.012901 599.0 61.9874 704.0 71.012901 749.0 87.007896 258.0 87.848503 217.0 88.039398 276.0 89.023399 999.0 90.932701 595.0 99.962898 292.0 101.023697 301.0 101.966499 239.0 105.685799 243.0 106.9272 350.0 113.023399 407.0 116.948402 629.0 130.964294 263.0 131.0336 235.0 131.082108 301.0 151.256897 255.0 160.9384 848.0 161.045197 313.0 178.947998 324.0 202.949905 305.0 231.5121 220.0 246.937897 328.0 293.089111 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341365 PEPMASS=395.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 227.1216 Da; putative annotation: N/A; putative formula: C9H17N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341365 SCANS=19826 59.015499 12.0 68.995201 13.0 89.029503 30.0 91.054604 31.0 107.036797 66.0 108.0466 75.0 115.037598 17.0 121.031898 88.0 122.060402 204.0 122.096199 89.0 138.0578 273.0 150.054306 999.0 150.067307 39.0 154.120804 100.0 154.132294 60.0 159.099792 20.0 164.073898 92.0 166.050201 145.0 168.064697 846.0 168.100296 83.0 182.026001 119.0 182.117798 357.0 186.062393 88.0 208.0616 104.0 241.001694 100.0 395.253815 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341366 PEPMASS=357.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 208.8541 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341366 SCANS=19827 59.012798 452.0 61.987301 136.0 71.012802 490.0 73.028297 44.0 75.008003 36.0 76.138199 31.0 78.958 449.0 85.028702 66.0 87.007797 39.0 89.017097 37.0 89.023399 999.0 95.012802 57.0 96.968498 48.0 97.028198 32.0 101.023499 355.0 101.7117 31.0 113.014297 33.0 113.023399 922.0 114.026703 51.0 119.034203 83.0 121.638702 32.0 128.0345 148.0 131.033905 231.0 133.049606 110.0 142.050797 38.0 143.033707 49.0 149.044693 464.0 156.997803 38.0 161.044006 158.0 167.045502 34.0 190.872406 34.0 191.055801 114.0 196.009796 76.0 200.056503 89.0 206.867401 53.0 228.073303 52.0 232.084 34.0 240.035294 166.0 241.037704 43.0 262.893188 634.0 263.395111 78.0 266.143799 31.0 267.084808 44.0 268.031586 57.0 278.888306 105.0 311.098602 218.0 312.058502 33.0 312.101807 54.0 344.7948 36.0 357.095398 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341367 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 516.1704 Da; putative annotation: N/A; putative formula: C18H16N18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341367 SCANS=19828 61.535999 307.0 71.012802 587.0 73.0289 325.0 89.023399 667.0 95.915802 283.0 98.541702 304.0 101.023499 608.0 110.931702 308.0 113.0233 737.0 125.534401 319.0 128.034195 999.0 131.034897 354.0 149.992294 284.0 161.045197 461.0 208.295898 331.0 213.815796 305.0 220.516403 918.0 255.936493 336.0 306.210602 374.0 456.244507 288.0 524.438416 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341368 PEPMASS=990.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 811.1467 Da; putative annotation: N/A; putative formula: C35H25N9O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341368 SCANS=19829 69.034698 47.0 71.014 568.0 72.017303 50.0 72.993301 52.0 73.029602 100.0 83.014 89.0 85.029701 163.0 87.009003 74.0 89.024597 185.0 95.013901 51.0 97.029602 125.0 99.008904 36.0 101.024597 470.0 102.028 57.0 113.024498 149.0 114.028 27.0 119.035301 73.0 125.024696 97.0 131.035202 32.0 143.035004 47.0 161.045593 381.0 162.048996 77.0 179.050705 205.0 180.053894 34.0 221.046097 207.0 222.048798 69.0 263.03949 40.0 281.048706 43.0 323.053406 102.0 324.057709 56.0 341.062012 90.0 342.065094 45.0 383.066589 999.0 384.069794 574.0 425.071014 27.0 426.07309 24.0 443.077393 22.0 467.07489 21.0 485.082886 300.0 486.086212 246.0 545.093689 153.0 546.096313 180.0 587.10553 43.0 588.104797 69.0 605.113892 30.0 606.111206 36.0 707.135925 178.0 708.139526 389.0 869.167786 28.0 870.175903 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341369 PEPMASS=725.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 384.1289 Da; putative annotation: N/A; putative formula: C16H24N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:6245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341369 SCANS=19830 59.012901 24.0 61.983799 24.0 73.026199 24.0 83.014099 24.0 89.022102 24.0 97.031403 24.0 101.019798 61.0 113.016899 24.0 115.041397 24.0 119.040001 24.0 141.018997 111.0 143.028793 37.0 161.042999 999.0 166.330994 13.0 179.053802 259.0 221.064102 37.0 263.081787 47.0 281.082489 108.0 323.108307 24.0 341.106598 579.0 383.113892 222.0 425.125092 198.0 440.887299 24.0 443.144714 178.0 503.173492 185.0 522.921814 24.0 543.898926 13.0 545.181213 306.0 546.813293 13.0 561.758728 13.0 563.175171 13.0 564.890808 13.0 566.910217 13.0 568.88623 13.0 571.046875 13.0 572.956116 13.0 580.868591 13.0 582.878906 13.0 584.851929 13.0 586.845276 24.0 587.192627 296.0 587.301575 13.0 588.252197 13.0 602.835083 13.0 605.201111 47.0 647.150696 24.0 665.22998 71.0 707.161011 37.0 725.247925 47.0 725.384216 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341370 PEPMASS=750.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 491.4706 Da; putative annotation: N/A; putative formula: C32H61NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:16499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341370 SCANS=19831 78.957802 999.0 96.968399 180.0 223.001602 11.0 241.011597 646.0 259.022308 231.0 259.048615 11.0 570.428772 11.0 588.440613 15.0 750.493103 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341371 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201905_SW_2602_neg:scan:3648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341371 SCANS=19832 57.0341 43.0 59.013302 103.0 65.002899 34.0 72.992798 48.0 73.029198 32.0 81.034401 124.0 83.050003 44.0 85.029297 39.0 87.008598 75.0 95.050201 40.0 97.029404 72.0 97.065697 34.0 99.045097 60.0 109.065804 51.0 111.045303 43.0 123.045197 380.0 123.081497 93.0 125.0242 72.0 125.060699 46.0 137.060394 39.0 137.097107 35.0 139.076202 48.0 149.060501 31.0 149.097 208.0 151.076294 83.0 152.011398 51.0 153.018997 31.0 165.092102 54.0 167.034897 999.0 167.071198 78.0 167.107697 316.0 175.039902 91.0 183.102798 45.0 186.929199 38.0 193.086899 182.0 193.123703 39.0 197.009293 32.0 211.061295 39.0 211.087204 41.0 211.097397 324.0 237.076904 67.0 237.114197 44.0 254.997803 39.0 255.015701 41.0 255.031693 70.0 255.052902 41.0 255.066101 32.0 255.087906 503.0 255.101807 37.0 255.124405 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341372 PEPMASS=293.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 100.0504 Da; putative annotation: N/A; putative formula: CH4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:3540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341372 SCANS=19833 59.012402 424.0 60.015701 83.0 71.012199 136.0 72.9916 71.0 73.028 32.0 75.007202 199.0 78.957497 52.0 85.027901 157.0 87.007202 61.0 89.022697 72.0 95.012398 40.0 96.968002 30.0 100.038597 26.0 101.023102 26.0 103.001999 34.0 103.918404 52.0 112.983803 49.0 113.022697 341.0 115.001801 26.0 117.0177 30.0 117.054001 281.0 120.010902 41.0 124.005302 73.0 125.033501 66.0 131.033096 31.0 135.029007 27.0 144.064606 60.0 157.011993 37.0 168.007996 44.0 172.952499 31.0 173.955795 28.0 175.022705 50.0 181.895798 35.0 188.9776 37.0 193.033203 99.0 207.964996 29.0 208.968002 38.0 210.907196 32.0 210.928299 25.0 211.998093 36.0 214.925507 36.0 232.969299 81.0 232.998001 51.0 235.081406 28.0 248.974304 74.0 249.120804 42.0 257.076599 199.0 292.962585 49.0 292.990906 45.0 293.085388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341373 PEPMASS=470.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:4465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341373 SCANS=19834 53.020699 22.0 67.801498 21.0 73.186501 22.0 83.013 49.0 85.028503 32.0 86.163803 25.0 87.008202 416.0 91.334999 20.0 93.4636 19.0 94.3703 19.0 96.9207 22.0 98.060204 25.0 100.003304 30.0 100.039803 26.0 101.023499 49.0 106.253403 21.0 109.028702 28.0 110.121002 19.0 112.936302 47.0 113.023598 40.0 126.055099 68.0 128.115799 25.0 142.049896 40.0 151.317596 21.0 165.491104 25.0 170.0448 117.0 173.461899 23.0 188.182007 22.0 194.044205 28.0 226.069595 23.0 254.394302 24.0 290.086914 250.0 306.117706 37.0 308.096802 50.0 337.236389 21.0 350.107391 37.0 372.081299 119.0 410.12851 161.0 470.148987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341374 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341374 SCANS=19835 57.033699 405.0 59.012901 778.0 71.013 568.0 72.992302 899.0 73.028603 999.0 75.007896 545.0 81.033798 242.0 83.013 302.0 83.049301 298.0 85.028503 602.0 87.007896 676.0 87.044403 228.0 89.023598 225.0 95.0494 241.0 97.028702 484.0 99.007698 290.0 99.044403 450.0 101.023598 445.0 107.049301 225.0 109.028702 377.0 109.064796 196.0 111.007698 202.0 111.044098 395.0 113.023499 493.0 113.059898 265.0 115.039101 296.0 121.065002 275.0 123.044601 319.0 125.023903 294.0 125.0597 242.0 127.039597 310.0 137.059998 364.0 139.039307 291.0 139.075699 232.0 149.060104 306.0 151.0392 196.0 151.075806 373.0 157.050598 219.0 161.096207 219.0 163.076096 231.0 165.055206 253.0 179.070908 243.0 189.092407 206.0 191.069199 199.0 225.7715 235.0 233.082596 197.0 409.151886 389.0 427.162506 194.0 445.161713 859.0 445.218414 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341375 PEPMASS=202.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 17.0149 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2402:190930-38_S9-SPE-Neg-MS1DD_Metamitron_R1:scan:4256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341375 SCANS=19836 98.036003 21.0 117.034798 999.0 118.038101 79.0 158.072601 106.0 173.071396 11.0 185.059692 609.0 186.063202 69.0 201.078506 772.0 202.081894 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341376 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_B_Cellulomonas_sp_URHD0024______Run113:scan:5186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341376 SCANS=19837 60.448399 103.0 68.975601 121.0 71.012802 167.0 87.007401 470.0 89.023102 129.0 89.2565 100.0 105.017998 999.0 107.506599 100.0 120.553001 96.0 129.017593 250.0 147.028595 263.0 159.874893 114.0 177.040405 197.0 195.050507 663.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341377 PEPMASS=833.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 417.2875 Da; putative annotation: N/A; putative formula: C25H39NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3140:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341377 SCANS=19838 104.039001 20.0 141.089905 11.0 151.1091 28.0 159.100906 250.0 173.121796 20.0 182.154404 87.0 194.156097 165.0 198.112396 16.0 208.134293 32.0 212.132202 23.0 212.163101 13.0 226.143997 399.0 227.153107 13.0 242.139404 102.0 244.153595 12.0 256.155487 999.0 257.159912 49.0 270.179108 11.0 274.167786 28.0 316.17691 23.0 398.24469 16.0 416.266388 756.0 417.264893 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341378 PEPMASS=475.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 134.0492 Da; putative annotation: N/A; putative formula: C5H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341378 SCANS=19839 59.012699 107.0 66.674103 81.0 77.803703 104.0 89.0233 146.0 92.7183 107.0 99.107803 96.0 115.075302 403.0 119.033897 101.0 121.465698 85.0 130.898407 91.0 135.0905 88.0 143.651703 90.0 161.044601 172.0 161.426193 80.0 179.055099 180.0 189.024399 105.0 189.410706 92.0 284.166412 91.0 303.500214 312.0 313.105591 236.0 323.098206 502.0 341.10791 999.0 439.180786 374.0 475.158112 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341379 PEPMASS=595.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 434.2517 Da; putative annotation: N/A; putative formula: C21H38O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341379 SCANS=19840 50.0793 162.0 57.179699 140.0 59.0126 372.0 59.865799 142.0 71.012604 380.0 82.327301 164.0 85.028198 207.0 85.741997 169.0 85.775902 166.0 89.023399 231.0 101.0233 665.0 110.968498 179.0 113.023201 383.0 118.556503 161.0 136.394608 166.0 138.265106 145.0 140.028503 148.0 143.374298 158.0 151.546295 158.0 159.498093 163.0 161.044601 645.0 163.060303 196.0 219.0112 175.0 220.635406 258.0 261.069611 180.0 266.268097 169.0 303.503204 205.0 403.23349 543.0 549.289124 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341380 PEPMASS=176.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060134:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341380 SCANS=19841 57.773602 25.0 58.436401 47.0 58.444302 27.0 58.446602 63.0 58.449402 54.0 58.457001 36.0 59.630299 25.0 64.678596 27.0 66.267998 24.0 68.640701 28.0 69.845299 29.0 74.443398 25.0 75.314102 25.0 81.571701 32.0 83.754204 23.0 85.711899 24.0 88.561996 26.0 98.388298 27.0 99.630798 25.0 114.058098 26.0 116.392899 31.0 121.029404 101.0 130.951294 26.0 131.441895 49.0 131.458298 34.0 131.472107 65.0 131.480698 32.0 131.485992 41.0 131.491806 85.0 131.499695 119.0 131.507706 102.0 131.511795 134.0 131.547897 25.0 131.552994 33.0 131.558701 39.0 131.567398 43.0 132.045303 999.0 133.048904 73.0 136.101303 32.0 144.754898 27.0 146.024399 197.0 148.040207 629.0 149.242493 24.0 152.709503 26.0 156.185196 25.0 158.924896 90.0 159.083405 23.0 166.688797 29.0 169.115097 24.0 171.226501 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341381 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 311.9646 Da; putative annotation: N/A; putative formula: C8H13N2OPS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341381 SCANS=19842 59.0126 495.0 71.012497 399.0 72.991699 265.0 74.023399 143.0 75.007401 204.0 78.957603 134.0 79.955902 714.0 80.963898 155.0 85.028099 602.0 87.007401 265.0 89.023003 160.0 95.012497 174.0 96.007896 177.0 96.958702 290.0 99.0075 274.0 100.002602 160.0 113.023003 999.0 113.034401 130.0 118.965103 215.0 123.0438 149.0 128.034393 164.0 130.065002 120.0 135.044006 153.0 138.021896 186.0 140.998199 190.0 146.960098 209.0 151.039001 203.0 153.017899 141.0 160.038895 243.0 162.019104 152.0 167.070602 128.0 174.955597 349.0 175.024307 202.0 178.0867 127.0 181.049896 236.0 189.0159 142.0 191.002502 139.0 203.001404 197.0 207.065201 115.0 209.042404 193.0 212.002594 163.0 227.078598 115.0 233.044403 227.0 247.028595 134.0 258.044189 128.0 261.007904 154.0 282.989685 659.0 287.034912 134.0 308.009094 136.0 405.080292 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341382 PEPMASS=367.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 39.9827 Da; putative annotation: N/A; putative formula: C2HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_2:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341382 SCANS=19843 79.955803 15.0 83.048798 40.0 85.028099 21.0 94.979401 11.0 95.048798 12.0 96.958702 412.0 97.028099 22.0 109.064499 25.0 115.038597 29.0 121.100899 18.0 123.080101 19.0 127.038696 24.0 139.075104 11.0 145.049393 72.0 147.116699 61.0 151.075394 27.0 153.090805 12.0 159.116806 12.0 161.132202 10.0 167.107101 11.0 177.127502 11.0 185.132507 12.0 193.052902 32.0 201.076004 63.0 217.107407 16.0 279.197998 12.0 305.175415 19.0 323.186188 20.0 327.164795 999.0 327.666412 86.0 331.192108 11.0 349.201599 19.0 361.167908 11.0 367.134308 36.0 367.174286 56.0 367.213898 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341383 PEPMASS=273.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Arg (delta mass: 43.0309 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:14066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341383 SCANS=19844 42.8437 167.0 131.083801 649.0 144.114899 511.0 172.146698 179.0 173.104996 559.0 188.104599 830.0 208.259201 173.0 216.136505 522.0 230.125198 999.0 232.128204 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341384 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 242.1515 Da; putative annotation: N/A; putative formula: C13H22O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341384 SCANS=19845 50.858299 42.0 51.157001 45.0 51.3316 63.0 57.0345 100.0 59.013901 428.0 71.013901 590.0 73.029602 175.0 83.014 68.0 85.029602 346.0 87.008797 999.0 91.459999 60.0 95.013603 71.0 99.008698 60.0 100.9338 119.0 101.024498 295.0 113.024597 201.0 117.322304 49.0 130.944595 64.0 199.298294 65.0 226.866898 60.0 241.144806 208.0 249.061295 160.0 277.353088 59.0 383.185303 68.0 391.146912 61.0 403.196503 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341385 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 195.9855 Da; putative annotation: N/A; putative formula: C4H4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:10119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341385 SCANS=19846 51.104698 48.0 51.931198 50.0 52.535599 54.0 55.093498 61.0 56.562199 68.0 67.773499 61.0 83.049797 213.0 89.0242 77.0 91.913597 86.0 94.079102 61.0 97.684502 92.0 112.145302 79.0 115.200699 68.0 122.462402 75.0 160.142593 77.0 169.014297 97.0 189.091797 510.0 190.0952 72.0 200.6306 78.0 204.623306 79.0 213.626694 69.0 218.294006 67.0 235.076508 66.0 239.179596 74.0 283.025085 136.0 285.040802 99.0 295.134186 224.0 296.136902 129.0 312.0271 389.0 313.035187 999.0 314.038605 166.0 315.050598 84.0 331.155914 122.0 444.723206 77.0 459.092896 204.0 487.396088 86.0 491.008514 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341386 PEPMASS=353.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 162.0546 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341386 SCANS=19847 50.261501 44.0 56.405602 47.0 59.012402 165.0 71.012703 131.0 75.110603 47.0 80.963699 234.0 83.012802 60.0 87.007401 68.0 89.023201 237.0 93.033501 131.0 94.990799 85.0 96.958801 196.0 99.0438 56.0 100.913399 54.0 101.023201 103.0 112.039001 57.0 113.023102 65.0 128.034302 137.0 131.033905 84.0 143.033997 82.0 144.329697 61.0 146.045197 326.0 151.024994 60.0 154.647797 55.0 161.045105 149.0 161.995804 52.0 167.020706 208.0 168.027206 85.0 173.044403 278.0 179.055801 156.0 191.055405 999.0 209.568604 57.0 311.234406 60.0 353.108093 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341387 PEPMASS=344.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 193.0579 Da; putative annotation: N/A; putative formula: C10H13NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341387 SCANS=19848 41.005199 102.0 44.997299 102.0 59.010899 958.0 60.015999 307.0 61.0163 205.0 61.9828 88.0 70.038101 88.0 71.011703 512.0 72.014801 205.0 72.550102 88.0 73.028503 836.0 74.032303 307.0 75.0345 205.0 81.038498 102.0 82.0308 102.0 83.013802 307.0 85.028603 205.0 87.0084 205.0 88.008904 102.0 89.020401 999.0 90.032303 102.0 91.033897 102.0 97.029404 307.0 98.031502 409.0 100.032799 205.0 101.021896 880.0 102.024498 307.0 103.029099 205.0 104.034401 102.0 113.021896 307.0 114.0252 307.0 115.041901 205.0 116.043404 102.0 119.031197 205.0 120.045303 102.0 125.024803 205.0 126.023102 102.0 131.033707 307.0 132.047607 102.0 143.035507 102.0 144.030594 102.0 151.0513 205.0 161.044495 205.0 162.0448 205.0 181.055801 88.0 182.068893 88.0 203.070908 88.0 205.614304 88.0 222.083298 102.0 284.262207 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341388 PEPMASS=642.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 422.2684 Da; putative annotation: N/A; putative formula: C25H34N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341388 SCANS=19849 51.624401 34.0 59.012402 206.0 71.012604 37.0 79.278 36.0 80.963997 50.0 83.3545 38.0 89.0233 291.0 92.660896 71.0 98.961098 50.0 100.038902 889.0 101.022598 565.0 106.287102 36.0 119.033997 999.0 142.0495 164.0 154.718994 43.0 160.060806 171.0 202.071396 234.0 327.96991 39.0 339.520996 44.0 375.252106 220.0 393.263702 685.0 549.452087 41.0 596.351074 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341389 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 160.0365 Da; putative annotation: N/A; putative formula: C7H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:4853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341389 SCANS=19850 59.012402 726.0 71.012299 344.0 72.9916 86.0 78.957497 232.0 85.028099 46.0 87.006897 48.0 89.022797 516.0 94.028297 254.0 96.968002 200.0 99.006798 52.0 99.018402 126.0 101.022697 354.0 110.9739 59.0 111.018097 55.0 113.022903 197.0 114.017899 702.0 114.054298 49.0 119.032997 293.0 124.038597 146.0 127.0495 174.0 128.033401 127.0 135.017502 46.0 137.033707 125.0 145.060104 699.0 149.033707 80.0 150.065399 97.0 151.050201 134.0 159.083801 58.0 174.0392 484.0 177.028702 674.0 179.055603 50.0 181.048599 83.0 184.071198 51.0 210.999695 51.0 215.021301 53.0 227.138306 195.0 252.097 69.0 263.065704 137.0 263.099304 70.0 264.094788 205.0 277.048004 68.0 279.107605 133.0 288.093811 172.0 304.845886 54.0 305.084808 148.0 306.104706 194.0 307.090088 325.0 323.033997 385.0 323.092712 999.0 323.132904 767.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341390 PEPMASS=945.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 766.4517 Da; putative annotation: N/A; putative formula: C42H62N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341390 SCANS=19851 71.012901 703.0 72.992104 39.0 73.028297 36.0 74.900101 36.0 79.873802 45.0 83.012604 44.0 85.028397 162.0 89.017601 72.0 89.023399 999.0 93.542801 34.0 95.012901 60.0 97.028603 43.0 101.0233 503.0 103.7929 34.0 113.023598 464.0 119.033798 168.0 125.023499 52.0 131.033707 119.0 142.026596 58.0 143.034103 190.0 149.044495 57.0 161.045105 203.0 179.055603 210.0 194.947006 36.0 198.636398 36.0 303.162415 145.0 356.832001 36.0 539.37207 57.0 721.434875 48.0 737.43457 58.0 749.443298 54.0 840.69928 45.0 899.501221 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341391 PEPMASS=1033.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 854.4674 Da; putative annotation: N/A; putative formula: C45H74O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341391 SCANS=19852 72.992104 24.0 73.028603 39.0 76.822403 14.0 83.012901 70.0 85.028503 312.0 87.007797 48.0 89.023499 565.0 95.012901 191.0 96.8293 39.0 97.028603 68.0 99.007896 23.0 101.023499 403.0 109.028503 12.0 112.015297 26.0 113.023499 999.0 114.835197 14.0 115.038803 12.0 119.034203 111.0 124.0159 25.0 125.023598 120.0 127.039001 19.0 131.034103 98.0 142.026398 136.0 143.034195 288.0 149.044998 32.0 155.0345 26.0 161.044907 228.0 167.034393 15.0 179.055603 161.0 217.071396 32.0 303.1604 20.0 397.31131 124.0 415.322205 599.0 443.316895 31.0 471.31369 22.0 511.343597 119.0 529.354126 43.0 541.354004 260.0 559.364624 544.0 577.375977 90.0 601.374695 34.0 691.407593 273.0 709.41803 273.0 721.418274 275.0 739.428101 50.0 853.460327 13.0 871.471313 924.0 872.4776 18.0 883.467712 22.0 1033.52478 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341392 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 25.4428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S066:scan:9387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341392 SCANS=19853 107.015503 99.0 133.052704 123.0 133.064407 83.0 136.020599 84.0 178.036301 96.0 178.050797 491.0 179.053802 96.0 194.071594 33.0 207.039902 69.0 222.065506 999.0 223.058304 72.0 243.128601 149.0 246.011902 75.0 246.043793 150.0 246.994598 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341393 PEPMASS=1016.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 837.6117 Da; putative annotation: N/A; putative formula: C51H83NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-WM_n:scan:6057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341393 SCANS=19854 83.013 116.0 85.028297 142.0 87.007797 92.0 89.017799 79.0 89.023499 999.0 95.012901 60.0 97.028702 99.0 101.023499 998.0 103.716797 44.0 113.023499 592.0 113.031799 72.0 119.034103 304.0 131.034195 102.0 140.667404 55.0 143.034103 215.0 150.338394 45.0 161.0448 210.0 179.054901 253.0 216.040604 48.0 221.065399 98.0 305.028687 115.0 365.341614 93.0 390.375214 94.0 646.613586 371.0 941.885315 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341394 PEPMASS=984.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 643.6252 Da; putative annotation: N/A; putative formula: C39H77N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:6445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341394 SCANS=19855 83.013199 56.0 85.0289 149.0 87.008202 90.0 89.023598 999.0 89.029503 39.0 95.012802 87.0 97.028801 95.0 100.932503 59.0 101.023598 933.0 113.023697 684.0 115.919601 66.0 119.0345 273.0 131.034302 136.0 141.733002 62.0 143.034302 198.0 146.960297 60.0 148.169998 58.0 154.619507 51.0 158.975403 78.0 159.593994 54.0 161.045593 161.0 174.955902 79.0 179.055801 164.0 221.066193 109.0 305.045288 213.0 379.357391 132.0 404.389587 120.0 423.965393 64.0 660.630127 233.0 687.421326 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341395 PEPMASS=316.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 130.0272 Da; putative annotation: N/A; putative formula: C6H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:8982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341395 SCANS=19856 143.084106 25.0 158.096695 21.0 160.844696 11.0 166.872406 12.0 170.060898 32.0 171.068298 517.0 184.076508 89.0 185.084396 115.0 186.091797 999.0 197.087006 21.0 198.092896 22.0 212.110107 58.0 224.102798 10.0 226.122192 17.0 228.138199 164.0 238.086105 26.0 239.095505 35.0 243.843994 15.0 254.119003 112.0 256.061707 15.0 270.216309 11.0 272.126801 245.0 316.117096 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341396 PEPMASS=835.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 666.56 Da; putative annotation: N/A; putative formula: C45H70N4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_47:scan:29704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341396 SCANS=19857 151.046005 529.0 699.538818 506.0 699.54718 410.0 699.559814 359.0 701.561523 520.0 773.581177 465.0 789.5802 999.0 789.6026 474.0 789.606995 483.0 789.611511 447.0 789.611511 479.0 789.615906 336.0 789.615906 493.0 790.576111 244.0 790.607422 447.0 791.61731 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341397 PEPMASS=300.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 117.964 Da; putative annotation: N/A; putative formula: C3H3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:4364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341397 SCANS=19858 52.8489 20.0 59.013 33.0 64.1735 24.0 72.196297 25.0 72.806 27.0 81.833603 31.0 87.974297 23.0 91.912498 31.0 101.024101 41.0 112.985497 98.0 123.008499 55.0 125.024498 39.0 138.032196 88.0 139.039993 250.0 147.044998 164.0 149.045303 122.0 164.071594 999.0 164.0784 48.0 165.075195 87.0 169.014206 194.0 178.710007 32.0 232.058899 202.0 233.062302 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341398 PEPMASS=460.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 (delta mass: 102.0038 Da; putative annotation: N/A; putative formula: C7H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_46:scan:40305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341398 SCANS=19859 251.032394 870.0 281.996399 619.0 342.114594 497.0 342.564392 298.0 343.326508 199.0 343.414795 64.0 358.107605 619.0 368.686615 625.0 370.115814 123.0 376.402191 321.0 386.099609 958.0 386.102692 532.0 386.105804 999.0 386.108887 625.0 387.111694 421.0 388.100189 578.0 388.641815 228.0 414.093292 596.0 415.099396 625.0 415.102692 608.0 416.148895 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341399 PEPMASS=425.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 232.1455 Da; putative annotation: N/A; putative formula: C15H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341399 SCANS=19860 53.948799 80.0 57.0331 132.0 59.012402 339.0 68.996902 62.0 71.012398 365.0 71.337196 60.0 72.9916 110.0 73.028198 126.0 75.007301 575.0 85.028 669.0 87.007202 120.0 89.022697 82.0 92.9935 76.0 99.007401 116.0 102.821297 74.0 108.871399 70.0 113.023102 702.0 115.002602 117.0 175.024002 112.0 194.949295 85.0 249.149094 592.0 263.175995 72.0 297.801392 71.0 304.578705 79.0 306.487793 77.0 323.854187 72.0 331.310913 89.0 331.350189 101.0 363.180298 146.0 425.184906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341400 PEPMASS=399.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 206.0397 Da; putative annotation: N/A; putative formula: C3H6N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341400 SCANS=19861 52.510899 29.0 59.012501 845.0 62.032299 29.0 71.012398 402.0 72.991699 47.0 85.028198 74.0 89.023201 231.0 89.027901 39.0 95.012497 43.0 96.9589 43.0 101.0233 180.0 113.022903 130.0 119.033401 122.0 152.994202 37.0 171.101501 109.0 175.021103 727.0 337.129608 33.0 355.086212 150.0 370.023499 33.0 399.075012 999.0 399.130402 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341401 PEPMASS=253.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 90.0582 Da; putative annotation: N/A; putative formula: C6H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341401 SCANS=19862 71.015602 34.0 85.031403 55.0 89.028503 38.0 101.024498 110.0 103.029099 30.0 113.023499 11.0 115.028503 64.0 161.042404 70.0 161.060303 76.0 162.042603 25.0 162.054504 114.0 163.051498 305.0 164.046997 26.0 165.041107 19.0 253.077103 79.0 253.095001 32.0 253.1185 999.0 253.178802 24.0 253.216202 32.0 253.235306 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341402 PEPMASS=430.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 266.1266 Da; putative annotation: N/A; putative formula: C13H18N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:15221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341402 SCANS=19863 67.0065 117.0 135.008194 749.0 135.040802 999.0 152.037506 265.0 162.073502 730.0 164.0755 734.0 174.093597 189.0 211.124603 625.0 239.104095 886.0 430.271088 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341403 PEPMASS=361.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 193.1269 Da; putative annotation: N/A; putative formula: C15H15NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC4_neg:scan:3896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341403 SCANS=19864 135.044403 897.0 149.060104 887.0 150.065201 612.0 315.177795 943.0 316.178802 907.0 361.190887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341404 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 296.1102 Da; putative annotation: N/A; putative formula: C9H8N14O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341404 SCANS=19865 59.012402 82.0 71.012398 92.0 73.028099 11.0 85.028099 23.0 87.007202 31.0 89.023003 102.0 91.802002 20.0 101.023003 77.0 111.007103 12.0 113.023003 36.0 117.017998 11.0 119.033501 32.0 121.028198 128.0 137.023499 24.0 138.031403 13.0 151.059799 75.0 153.054596 301.0 161.022095 10.0 180.042206 14.0 181.012299 44.0 182.020996 72.0 183.029297 34.0 196.037003 45.0 197.025497 19.0 197.030594 17.0 197.044601 999.0 211.060501 70.0 224.032196 73.0 225.0401 17.0 239.055496 478.0 269.065887 44.0 281.067688 10.0 285.06131 16.0 299.076691 109.0 326.063202 12.0 341.088715 24.0 493.153015 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341405 PEPMASS=426.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Omeprazole (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086620:BIDMC-75-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341405 SCANS=19866 178.990402 16.0 194.015793 783.0 276.018707 408.0 335.224609 11.0 336.226501 10.0 344.107391 999.0 425.100891 25.0 425.257294 16.0 426.109802 329.0 426.261108 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341406 PEPMASS=1023.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 844.4308 Da; putative annotation: N/A; putative formula: C52H64N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341406 SCANS=19867 71.0131 496.0 87.008102 388.0 89.023804 999.0 101.023598 558.0 104.927299 249.0 113.023697 305.0 119.034401 279.0 125.023499 544.0 127.9804 255.0 143.034195 540.0 161.044998 280.0 167.148102 336.0 214.487305 263.0 220.119797 275.0 224.839905 288.0 237.298996 278.0 255.232407 518.0 263.0784 249.0 303.364899 615.0 331.924591 290.0 346.66449 324.0 397.135986 396.0 415.14859 629.0 442.316895 365.0 484.776093 340.0 559.187073 321.0 623.523376 286.0 721.24408 937.0 736.656616 291.0 739.25 598.0 873.116516 342.0 977.47467 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341407 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 104.0469 Da; putative annotation: Erythritol; LC-tDDA; CE20; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E11_NEG:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341407 SCANS=19868 55.017502 116.0 59.012501 999.0 69.346497 112.0 70.848396 143.0 71.012497 499.0 73.028 156.0 85.028099 253.0 86.492798 90.0 89.022697 110.0 90.054398 95.0 101.023102 183.0 103.039001 147.0 114.950203 114.0 119.033501 110.0 121.048599 311.0 133.049103 195.0 135.029907 309.0 241.263306 107.0 267.071411 343.0 267.109009 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341408 PEPMASS=827.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 648.2137 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341408 SCANS=19869 59.012501 230.0 59.3783 180.0 69.373199 215.0 71.0121 298.0 89.023102 514.0 96.958801 999.0 101.023201 365.0 113.022797 278.0 122.998398 211.0 126.8228 218.0 161.045303 444.0 162.116699 242.0 179.055603 404.0 188.807907 276.0 225.440094 243.0 274.97879 245.0 277.162811 262.0 610.447083 271.0 682.390015 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341409 PEPMASS=1191.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1042.5341 Da; putative annotation: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; putative formula: C52H82O21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341409 SCANS=19870 52.1703 54.0 52.919201 47.0 59.012501 201.0 61.548401 46.0 63.003399 60.0 71.012497 194.0 73.028 77.0 76.940598 58.0 85.028099 527.0 89.022797 87.0 101.023102 155.0 103.038696 112.0 113.023102 999.0 119.033501 85.0 127.039101 138.0 131.033997 642.0 139.824402 60.0 143.033798 172.0 145.049606 89.0 184.836594 68.0 205.070099 114.0 246.055603 63.0 296.036804 64.0 349.549408 68.0 483.168915 70.0 503.336212 159.0 518.806213 61.0 644.552979 74.0 725.615173 62.0 793.476013 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341410 PEPMASS=475.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 324.0688 Da; putative annotation: N/A; putative formula: C16H22O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341410 SCANS=19871 50.778301 17.0 59.012402 147.0 71.008598 24.0 71.012398 281.0 72.9916 47.0 73.027802 40.0 73.324799 17.0 75.007202 94.0 81.129097 17.0 85.028099 26.0 87.043503 27.0 89.023102 224.0 94.979599 22.0 96.958702 435.0 97.028099 25.0 98.954803 33.0 100.704903 19.0 101.022903 84.0 105.017799 57.0 105.301201 20.0 113.022903 74.0 115.002197 60.0 115.696297 19.0 117.017502 20.0 117.369003 19.0 118.403099 19.0 128.497803 18.0 129.017899 34.0 131.033493 35.0 133.013 707.0 133.049393 999.0 135.0289 28.0 161.044495 38.0 175.023193 34.0 179.054993 34.0 195.0504 27.0 216.908707 36.0 221.066498 30.0 254.856796 25.0 256.854095 36.0 311.520111 20.0 355.088501 38.0 356.971802 22.0 376.807709 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341411 PEPMASS=967.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 818.4667 Da; putative annotation: N/A; putative formula: C41H70O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341411 SCANS=19872 71.012703 313.0 72.992302 18.0 85.028297 66.0 87.0075 24.0 87.043999 118.0 89.017799 32.0 89.0233 638.0 99.007401 43.0 101.023102 61.0 101.0597 493.0 113.023399 632.0 113.743301 16.0 119.033699 43.0 129.065399 14.0 131.033997 538.0 143.070099 25.0 149.044601 994.0 191.055496 436.0 197.081696 40.0 212.276596 13.0 225.185394 52.0 233.066406 999.0 233.100098 79.0 253.217102 43.0 263.077393 431.0 275.113403 59.0 301.316315 13.0 317.124603 119.0 327.623413 17.0 342.942596 18.0 344.134796 14.0 347.133789 64.0 347.173096 37.0 363.134705 17.0 365.145294 424.0 451.181213 50.0 553.116577 15.0 657.427917 19.0 687.395996 30.0 855.319519 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341412 PEPMASS=845.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 666.3614 Da; putative annotation: N/A; putative formula: C33H42N14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341412 SCANS=19873 59.012501 383.0 63.484699 15.0 68.997498 14.0 69.000801 26.0 71.012497 589.0 72.9916 31.0 73.028099 206.0 77.089996 14.0 83.012299 44.0 85.028099 232.0 87.007202 29.0 89.023003 221.0 91.362602 14.0 95.012199 27.0 97.028099 21.0 99.007599 86.0 99.0131 18.0 99.871803 16.0 101.023201 586.0 103.038597 127.0 113.023102 276.0 119.0336 70.0 125.023003 24.0 127.038803 125.0 131.033493 99.0 143.033493 66.0 145.0495 65.0 149.0439 22.0 159.028793 120.0 161.044601 717.0 163.059906 75.0 191.055099 127.0 340.875397 15.0 489.286987 21.0 507.296204 853.0 653.354919 682.0 762.776978 20.0 785.396484 999.0 845.417419 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341413 PEPMASS=235.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 40.9225 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341413 SCANS=19874 53.012798 65.0 54.451302 92.0 59.012798 427.0 61.987301 189.0 65.480103 70.0 70.2995 72.0 71.013 335.0 73.476799 64.0 74.023804 147.0 75.007797 516.0 85.028397 122.0 87.007896 179.0 88.039497 64.0 89.0233 589.0 89.512901 66.0 91.930298 295.0 95.517403 73.0 98.023499 256.0 99.007698 254.0 100.039101 79.0 107.925598 103.0 116.034203 244.0 128.070496 727.0 129.018097 474.0 141.648193 80.0 144.029297 147.0 145.941299 115.0 147.956802 882.0 159.030396 89.0 161.972198 551.0 163.951508 305.0 164.037994 446.0 164.894699 140.0 172.061096 137.0 176.045898 157.0 177.039703 598.0 178.938202 83.0 189.968094 140.0 192.065399 360.0 208.006805 83.0 221.036102 260.0 233.957596 999.0 235.972702 242.0 236.058899 913.0 236.084198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341414 PEPMASS=603.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 454.1323 Da; putative annotation: N/A; putative formula: C17H26O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341414 SCANS=19875 59.012798 723.0 65.649803 442.0 71.012802 999.0 75.0075 594.0 89.023598 541.0 101.023903 469.0 101.413498 387.0 104.422401 412.0 128.034195 833.0 131.032898 504.0 133.956299 404.0 290.675293 477.0 301.845215 461.0 314.963196 502.0 515.216797 485.0 579.351074 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341415 PEPMASS=237.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 60.9121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341415 SCANS=19876 58.193199 64.0 59.012798 493.0 60.016201 137.0 61.1842 62.0 66.108002 73.0 71.012901 177.0 72.016098 77.0 75.007599 464.0 76.010902 85.0 81.807701 61.0 85.028397 128.0 86.0317 104.0 87.007599 120.0 89.0233 413.0 90.026802 151.0 94.028603 87.0 98.032898 65.0 99.007797 210.0 100.011101 132.0 119.049301 149.0 128.034302 79.0 129.018402 343.0 130.0215 352.0 147.956802 593.0 159.029205 84.0 160.033096 118.0 161.047302 551.0 164.071198 226.0 176.070999 520.0 177.039398 283.0 178.042694 556.0 191.946198 92.0 194.080795 132.0 202.818298 66.0 237.061005 110.0 238.008698 72.0 238.064301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341416 PEPMASS=616.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 436.2812 Da; putative annotation: N/A; putative formula: C22H32N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:blank_neg_20221031104436:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341416 SCANS=19877 52.867401 25.0 55.6437 25.0 63.524502 32.0 72.008301 86.0 74.023903 119.0 78.241699 55.0 78.2481 106.0 91.1894 30.0 93.034103 123.0 119.049896 298.0 151.111099 34.0 163.039597 357.0 165.140198 35.0 180.066498 999.0 180.921295 34.0 250.1427 37.0 308.788696 32.0 312.936401 43.0 312.956299 40.0 312.987091 216.0 332.195587 35.0 332.475891 30.0 524.927673 33.0 570.342224 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341417 PEPMASS=683.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 342.0349 Da; putative annotation: N/A; putative formula: C13H6N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341417 SCANS=19878 89.021599 50.0 97.027901 50.0 99.038597 43.0 101.023201 150.0 113.0158 50.0 115.037201 50.0 119.026398 50.0 125.023102 50.0 131.028702 50.0 143.030304 150.0 158.046005 43.0 161.046005 999.0 164.324493 43.0 167.563293 43.0 179.052795 496.0 180.056503 43.0 183.010406 43.0 190.971802 43.0 195.040695 43.0 220.9785 50.0 250.993698 43.0 259.03241 100.0 263.074188 100.0 281.093109 50.0 300.054291 50.0 341.023499 250.0 383.036011 100.0 385.032715 50.0 401.964905 50.0 425.048004 50.0 443.053802 100.0 453.019012 43.0 461.058899 100.0 462.003906 50.0 503.091095 250.0 510.954803 43.0 521.077881 43.0 525.028076 43.0 545.074829 50.0 558.985779 43.0 562.956787 50.0 563.063477 50.0 563.433716 43.0 579.01178 43.0 600.936218 43.0 623.127625 100.0 628.964783 43.0 634.868103 50.0 665.09552 43.0 683.197571 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341418 PEPMASS=487.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 398.3181 Da; putative annotation: N/A; putative formula: C27H42O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341418 SCANS=19879 54.1465 85.0 54.148102 43.0 54.150501 64.0 57.033199 53.0 58.004601 106.0 59.012501 642.0 60.991798 46.0 61.986698 50.0 71.012497 677.0 71.048798 36.0 72.991501 47.0 73.028 70.0 75.007301 264.0 83.012497 56.0 85.028 124.0 87.007202 60.0 87.043701 83.0 89.023003 344.0 99.007202 61.0 101.023102 268.0 112.015099 40.0 113.023201 160.0 119.0336 74.0 135.043793 34.0 161.022995 143.0 275.201996 75.0 284.03299 47.0 293.212402 106.0 299.054413 50.0 302.986786 82.0 322.990509 116.0 342.999603 34.0 381.316986 79.0 395.259003 73.0 407.296387 107.0 411.290802 292.0 423.289398 476.0 423.340607 35.0 424.294006 46.0 425.304901 154.0 427.323792 47.0 439.28479 68.0 441.299713 48.0 443.315704 39.0 455.277191 79.0 467.314911 74.0 469.291595 242.0 469.335205 254.0 487.302887 999.0 487.345215 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341419 PEPMASS=1393.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1232.5827 Da; putative annotation: N/A; putative formula: C59H92O27) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341419 SCANS=19880 71.012299 827.0 73.028 240.0 75.007301 290.0 76.225403 70.0 83.012299 164.0 85.027901 962.0 87.007301 348.0 87.755898 69.0 89.022903 605.0 94.241997 61.0 95.012199 371.0 99.007301 550.0 101.022797 999.0 113.023003 774.0 117.794296 72.0 119.033401 250.0 131.033401 280.0 161.044098 356.0 213.2939 76.0 221.065308 278.0 898.726624 107.0 1073.389038 85.0 1234.516602 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341420 PEPMASS=477.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 185.0687 Da; putative annotation: N/A; putative formula: C8H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341420 SCANS=19881 57.034401 22.0 58.029598 61.0 59.013599 127.0 71.013802 180.0 72.993103 69.0 73.029404 32.0 78.959099 138.0 80.965103 21.0 83.013802 64.0 85.029503 62.0 86.024597 21.0 87.008698 117.0 89.024498 999.0 94.990402 19.0 96.960098 483.0 96.963699 27.0 96.969597 57.0 97.029503 26.0 98.024803 20.0 99.008904 36.0 100.040497 536.0 100.044197 24.0 101.024498 116.0 103.003998 23.0 109.029099 18.0 110.024696 22.0 110.975899 28.0 110.985397 38.0 111.044899 27.0 112.040497 37.0 113.024399 48.0 119.035301 82.0 124.040398 49.0 125.024696 49.0 129.019302 31.0 138.056107 94.0 140.035706 18.0 142.050797 87.0 149.060898 18.0 152.034897 20.0 154.051193 38.0 166.0513 74.0 184.061798 155.0 202.072495 50.0 221.255295 18.0 256.082886 149.0 274.093201 289.0 304.135803 20.0 477.134399 21.0 477.172089 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341421 PEPMASS=391.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341421 SCANS=19882 78.958504 59.0 96.969803 198.0 150.979996 166.0 210.999893 437.0 229.010895 582.0 391.068207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341422 PEPMASS=441.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.0453 Da; putative annotation: N/A; putative formula: C17H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341422 SCANS=19883 71.012604 407.0 72.991898 106.0 73.028297 52.0 83.012703 42.0 85.028397 175.0 87.0075 62.0 89.0233 594.0 96.959198 45.0 99.007599 58.0 99.0439 298.0 99.924797 258.0 101.023201 611.0 103.038902 35.0 103.918999 110.0 104.927002 57.0 113.023499 217.0 115.9198 188.0 116.9272 95.0 118.965202 33.0 119.033798 355.0 123.044502 32.0 125.0233 178.0 128.034195 181.0 135.065308 362.0 136.989899 92.0 141.935303 121.0 143.033798 58.0 146.960403 47.0 152.010803 44.0 161.044495 350.0 163.059906 32.0 167.033493 61.0 168.980804 33.0 174.955399 107.0 179.033203 33.0 179.055496 215.0 191.018906 40.0 201.076004 33.0 212.9702 89.0 231.0121 175.0 241.001297 37.0 241.907501 44.0 251.113403 155.0 279.108185 106.0 297.119385 999.0 298.122009 121.0 315.071899 151.0 339.126099 38.0 404.967712 41.0 441.160187 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341423 PEPMASS=604.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 425.1764 Da; putative annotation: N/A; putative formula: C11H31N11O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341423 SCANS=19884 85.028297 120.0 87.007896 45.0 89.023201 411.0 95.012802 23.0 97.028297 35.0 99.007599 828.0 100.010803 37.0 101.023201 450.0 112.015297 32.0 113.0233 497.0 119.033798 160.0 123.080399 210.0 125.023499 158.0 131.033905 157.0 137.096207 33.0 143.033997 139.0 149.044601 251.0 152.083298 106.0 153.091202 155.0 155.034103 51.0 159.029205 71.0 161.044693 640.0 162.048096 30.0 163.111893 200.0 167.034302 81.0 179.055603 120.0 189.128006 203.0 191.055496 331.0 203.055405 79.0 205.122803 174.0 206.126404 28.0 207.138596 865.0 208.141495 65.0 223.133804 60.0 225.1492 209.0 233.065994 23.0 321.171112 36.0 367.177704 42.0 369.192993 38.0 385.188385 51.0 387.202515 160.0 461.129211 41.0 501.236298 27.0 517.22998 127.0 518.230896 43.0 519.244995 999.0 520.248291 212.0 559.239075 22.0 561.255615 154.0 562.260071 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341424 PEPMASS=584.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 416.112 Da; putative annotation: N/A; putative formula: C22H16N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341424 SCANS=19885 122.057503 106.0 138.056595 113.0 150.056396 708.0 166.052704 248.0 168.067505 999.0 249.128906 152.0 274.123505 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341425 PEPMASS=463.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 204.0615 Da; putative annotation: N/A; putative formula: C5H12N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341425 SCANS=19886 78.959099 74.0 80.965103 26.0 96.970001 110.0 123.034401 60.0 128.038895 22.0 130.085495 22.0 138.980194 58.0 145.097504 47.0 171.077301 13.0 184.041595 26.0 185.058395 13.0 195.113495 102.0 223.001099 58.0 239.064301 60.0 239.104904 256.0 241.012497 660.0 311.132507 34.0 401.158813 283.0 445.093597 41.0 445.133606 31.0 445.149902 41.0 463.081604 999.0 463.134796 189.0 463.154785 52.0 463.179596 262.0 463.19101 21.0 463.206696 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341426 PEPMASS=288.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Val (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_03:scan:3754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341426 SCANS=19887 57.373299 20.0 60.051399 22.0 74.023201 115.0 87.055 47.0 96.240501 27.0 116.070198 407.0 127.049797 121.0 129.102097 87.0 169.097305 37.0 183.113693 27.0 199.165802 67.0 200.139297 365.0 244.129196 999.0 250.847107 26.0 255.9888 29.0 258.144806 53.0 288.154114 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341427 PEPMASS=261.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 42.9913 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P53:scan:30038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341427 SCANS=19888 111.054398 701.0 116.074898 850.0 173.077393 745.0 185.0448 482.0 187.080002 88.0 215.065994 526.0 218.085007 999.0 243.060898 526.0 243.0634 508.0 244.072693 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341428 PEPMASS=257.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 115.0404 Da; putative annotation: N/A; putative formula: C2H6N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P66:scan:18431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341428 SCANS=19889 106.261101 76.0 126.014999 686.0 142.001999 496.0 144.027695 702.0 151.480804 76.0 161.942505 76.0 172.0233 465.0 213.048004 404.0 213.048004 671.0 213.052597 397.0 214.046494 480.0 214.537292 191.0 255.021301 488.0 255.021301 610.0 257.024811 336.0 257.027313 869.0 257.03241 351.0 257.035004 519.0 257.035004 869.0 257.035004 915.0 257.037506 717.0 257.037506 976.0 257.0401 999.0 257.098694 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341429 PEPMASS=217.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 80.0353 Da; putative annotation: N/A; putative formula: C4H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341429 SCANS=19890 57.033298 25.0 59.012501 20.0 75.007599 17.0 79.955902 165.0 79.960297 11.0 83.049004 13.0 87.0438 75.0 97.064598 18.0 101.059402 20.0 108.052101 26.0 116.0494 10.0 122.096397 11.0 130.084198 13.0 134.006897 12.0 135.044601 13.0 136.075607 102.0 137.023499 36.0 137.079102 999.0 143.089096 19.0 146.844299 10.0 199.096405 10.0 216.991394 14.0 217.014999 23.0 217.036301 348.0 217.108002 110.0 217.127594 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341430 PEPMASS=745.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 584.1718 Da; putative annotation: N/A; putative formula: C23H40N2O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC65:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341430 SCANS=19891 53.827202 97.0 55.694801 91.0 55.7136 98.0 59.012299 208.0 69.823196 113.0 70.131104 95.0 71.0121 495.0 73.027802 540.0 83.012199 121.0 83.877098 114.0 89.022797 488.0 91.905701 715.0 97.027901 224.0 101.023003 971.0 113.022697 156.0 139.726196 126.0 145.0495 180.0 161.044006 999.0 179.054596 211.0 221.065903 210.0 259.02121 112.0 265.094788 153.0 307.103485 168.0 427.144012 792.0 547.1875 144.0 589.195129 247.0 745.216614 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341431 PEPMASS=418.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 109.9985 Da; putative annotation: N/A; putative formula: CH-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m33:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341431 SCANS=19892 58.963001 47.0 68.990402 44.0 70.024597 42.0 71.041298 103.0 71.044701 57.0 74.0196 108.0 75.744003 41.0 78.954697 448.0 79.9533 74.0 80.961601 67.0 84.042397 41.0 87.006104 427.0 89.021698 50.0 96.959 158.0 96.968903 61.0 98.060204 999.0 99.055603 97.0 100.039597 59.0 103.918999 53.0 104.034698 83.0 124.005898 154.0 126.055199 43.0 127.051201 50.0 129.102707 255.0 130.065399 61.0 130.086502 74.0 131.082108 106.0 170.045303 847.0 182.211899 51.0 192.029099 60.0 210.615402 42.0 259.017487 80.0 287.035889 74.0 290.087799 250.0 303.007904 261.0 333.042694 54.0 337.096497 57.0 354.347412 55.0 357.212799 62.0 387.226807 83.0 416.234985 83.0 417.235809 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341432 PEPMASS=544.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 395.194 Da; putative annotation: N/A; putative formula: C20H29NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G1:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341432 SCANS=19893 59.0131 413.0 61.0284 133.0 61.745201 144.0 61.987801 327.0 64.989799 154.0 71.013199 418.0 82.951103 142.0 89.024101 999.0 101.024101 485.0 119.033401 186.0 131.035095 471.0 147.183105 160.0 149.045807 466.0 191.055801 433.0 214.749603 161.0 243.007599 168.0 367.164612 166.0 411.316315 216.0 438.041809 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341433 PEPMASS=369.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.0797 Da; putative annotation: N/A; putative formula: C9H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341433 SCANS=19894 57.033901 65.0 59.013302 455.0 69.680298 79.0 69.682404 209.0 71.013496 345.0 72.992798 91.0 73.029099 87.0 78.958801 74.0 80.964897 170.0 83.013603 193.0 85.029404 480.0 87.008698 204.0 89.024498 288.0 96.960297 369.0 97.029701 71.0 99.008904 209.0 99.045303 187.0 101.024696 331.0 109.0298 70.0 111.045502 76.0 113.024597 337.0 115.0401 70.0 116.928802 80.0 125.024399 213.0 127.040298 341.0 129.019608 81.0 138.056396 70.0 145.050797 211.0 175.076401 208.0 175.113098 66.0 177.077103 302.0 177.092407 71.0 193.072098 193.0 193.086807 66.0 201.093002 71.0 219.102997 219.0 219.113602 74.0 220.098297 78.0 237.113495 81.0 263.092407 161.0 263.104614 187.0 273.109589 78.0 281.103394 190.0 307.080811 79.0 323.136505 405.0 325.090393 406.0 369.045105 409.0 369.079315 999.0 369.1203 490.0 369.142303 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341434 PEPMASS=435.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 268.0732 Da; putative annotation: N/A; putative formula: C8H16N2O6S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341434 SCANS=19895 57.034698 32.0 59.013901 31.0 65.003304 38.0 68.998497 26.0 69.034599 58.0 80.026901 31.0 81.034599 291.0 83.014 156.0 93.034599 197.0 95.014 34.0 95.050301 302.0 97.029503 121.0 99.045197 102.0 107.0504 25.0 109.029404 112.0 117.034897 38.0 119.050301 245.0 121.029701 54.0 122.0373 53.0 123.045197 311.0 125.024498 232.0 133.029694 26.0 135.045303 36.0 137.024506 85.0 137.060806 170.0 139.0401 41.0 145.029495 24.0 147.045303 54.0 151.040207 46.0 161.024796 30.0 165.019501 25.0 165.055695 65.0 167.035095 448.0 177.019608 57.0 179.035202 118.0 189.019501 188.0 189.055801 97.0 190.026794 29.0 191.035095 36.0 197.0457 43.0 209.0457 136.0 216.007095 24.0 217.014496 62.0 219.029495 29.0 221.046097 26.0 273.077301 127.0 285.078094 29.0 315.087799 999.0 341.066803 207.0 345.098206 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341435 PEPMASS=259.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 79.9458 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_57NEG:scan:5001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341435 SCANS=19896 60.340302 38.0 60.5368 35.0 75.194801 34.0 79.957802 169.0 92.0271 89.0 93.445396 37.0 102.9496 191.0 123.009499 95.0 128.811401 33.0 135.082504 47.0 136.017502 57.0 137.025101 97.0 146.939301 124.0 146.961807 36.0 151.077499 46.0 175.242401 32.0 178.950104 206.0 179.0728 999.0 187.762695 34.0 195.960297 32.0 216.982697 45.0 219.032898 107.0 220.847397 72.0 222.844101 129.0 224.565994 45.0 235.714203 31.0 258.906311 58.0 259.012787 66.0 259.030396 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341436 PEPMASS=375.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 16.1424 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_1-neg_2ndbatch:scan:16763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341436 SCANS=19897 180.9254 24.0 193.927399 30.0 199.121201 545.0 226.861404 49.0 235.029602 358.0 236.0728 79.0 237.022293 117.0 240.872696 139.0 247.147202 23.0 269.954895 38.0 290.952393 40.0 299.229614 65.0 303.901398 38.0 314.501007 216.0 316.086487 62.0 317.484711 293.0 328.998901 30.0 331.242096 120.0 355.083405 108.0 356.748413 76.0 357.944397 41.0 359.146393 999.0 360.250397 90.0 374.292786 244.0 375.127594 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341437 PEPMASS=233.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 74.0349 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:9596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341437 SCANS=19898 130.048004 88.0 131.051605 133.0 143.886093 47.0 158.032898 366.0 159.040604 489.0 173.059006 204.0 174.063797 230.0 174.069504 102.0 205.074203 278.0 218.056 999.0 218.072205 172.0 233.0672 355.0 233.083298 59.0 233.144806 59.0 233.156998 977.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341438 PEPMASS=243.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 48.021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C12:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341438 SCANS=19899 51.2962 96.0 52.677799 100.0 53.637001 99.0 59.0131 314.0 64.858498 107.0 66.946198 88.0 69.578697 99.0 71.326202 131.0 73.028801 188.0 80.916603 115.0 83.049599 164.0 85.029297 182.0 89.676697 106.0 91.285004 112.0 95.050301 135.0 99.045097 284.0 110.913696 117.0 112.518303 111.0 113.061096 149.0 115.003899 115.0 129.240494 138.0 130.063904 147.0 134.726303 108.0 137.024597 165.0 139.076202 127.0 158.940094 163.0 165.019608 558.0 180.042999 815.0 181.087906 149.0 195.066193 999.0 199.097702 198.0 201.077103 207.0 207.030304 180.0 225.077393 204.0 243.087006 603.0 243.1241 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341439 PEPMASS=450.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 109.0496 Da; putative annotation: N/A; putative formula: C2H3N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_47_pellet-9d_3_IR02_NA_062:scan:4974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341439 SCANS=19900 50.858898 109.0 56.009701 109.0 59.7421 109.0 69.456299 114.0 89.024498 249.0 101.024696 201.0 108.042503 999.0 117.412498 117.0 119.034897 235.0 135.538605 143.0 179.056107 461.0 221.067703 140.0 269.959015 139.0 292.258209 141.0 341.111389 149.0 379.50061 142.0 450.161102 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341440 PEPMASS=351.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 158.012 Da; putative annotation: N/A; putative formula: C8H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:177_p12_30min_VM_UR_Claudia_r1_DDA_NEG:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341440 SCANS=19901 85.401703 119.0 88.912498 42.0 90.861397 39.0 90.879997 90.0 90.885696 51.0 90.893097 84.0 90.904602 84.0 90.911499 64.0 90.9366 64.0 90.944 68.0 90.962402 67.0 90.989601 75.0 91.014297 43.0 115.003799 73.0 120.266403 72.0 126.938797 62.0 126.959801 63.0 127.004097 67.0 127.011597 76.0 127.022301 40.0 127.058296 48.0 127.099701 45.0 143.127304 63.0 175.024506 999.0 182.996597 45.0 189.601395 57.0 189.617905 75.0 189.652405 57.0 189.696106 73.0 189.720703 44.0 189.754303 54.0 189.802902 54.0 189.825897 39.0 189.880203 49.0 191.8936 75.0 193.034805 54.0 200.053299 50.0 200.951599 77.0 239.7005 64.0 263.048889 62.0 283.852905 185.0 283.951904 39.0 291.035095 386.0 307.881897 49.0 313.566498 43.0 313.691803 38.0 333.047791 112.0 341.6073 198.0 343.573303 61.0 349.143188 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341441 PEPMASS=565.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 355.2399 Da; putative annotation: N/A; putative formula: C17H33N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_08:scan:41960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341441 SCANS=19902 192.024002 417.0 475.2164 268.0 519.2677 390.0 519.274902 163.0 519.274902 999.0 519.278503 105.0 519.278503 268.0 520.274597 305.0 521.268127 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341442 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 324.1207 Da; putative annotation: N/A; putative formula: C16H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run631:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341442 SCANS=19903 69.0345 25.0 71.013802 195.0 73.029404 105.0 81.0345 21.0 83.013802 36.0 83.050201 33.0 85.029404 102.0 89.024399 144.0 97.029503 66.0 101.024399 214.0 103.0401 193.0 109.029404 11.0 111.045197 58.0 113.024498 26.0 115.040199 11.0 119.035004 116.0 121.029503 15.0 123.045097 42.0 125.024399 317.0 127.0401 33.0 131.035095 11.0 133.065903 402.0 137.024307 13.0 143.035004 31.0 145.050705 67.0 155.035004 26.0 161.0457 14.0 163.061203 475.0 173.495102 14.0 173.503601 17.0 202.078796 135.0 202.095901 29.0 202.100693 20.0 205.071899 23.0 247.082306 74.0 289.092987 40.0 307.103485 999.0 307.121887 13.0 423.129913 54.0 441.176605 70.0 487.182098 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341443 PEPMASS=1043.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 864.4518 Da; putative annotation: N/A; putative formula: C59H56N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341443 SCANS=19904 72.991997 21.0 73.028297 73.0 79.850899 16.0 83.012703 58.0 83.797302 15.0 85.023903 18.0 85.028503 185.0 87.0075 40.0 87.028702 15.0 89.023399 999.0 89.028603 17.0 89.029701 30.0 95.013199 27.0 97.028198 69.0 99.007599 26.0 101.023399 549.0 113.0149 31.0 113.023499 489.0 115.0383 19.0 119.033798 100.0 124.015701 205.0 125.023499 191.0 131.034195 124.0 132.985703 17.0 143.033798 74.0 149.044998 91.0 161.0448 653.0 179.055099 57.0 186.867798 18.0 303.134705 38.0 303.174896 30.0 607.362793 23.0 793.437805 76.0 805.441772 21.0 955.49292 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341444 PEPMASS=935.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 756.4228 Da; putative annotation: N/A; putative formula: C40H61N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341444 SCANS=19905 70.324997 105.0 71.012703 598.0 85.028397 157.0 89.0233 999.0 99.848801 95.0 101.023399 610.0 102.794502 95.0 113.023499 583.0 119.034103 250.0 143.034195 278.0 146.639008 99.0 155.033798 93.0 161.044693 295.0 179.055496 298.0 225.132507 193.0 829.333984 121.0 899.490417 465.0 935.476196 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341445 PEPMASS=786.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenylosuccinic acid (delta mass: 324.0389 Da; putative annotation: N/A; putative formula: C9H8N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:3295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341445 SCANS=19906 323.023407 57.0 364.087402 46.0 400.06311 40.0 444.046692 25.0 462.071289 999.0 786.117615 133.0 786.148926 34.0 786.239929 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341446 PEPMASS=715.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 175.0451 Da; putative annotation: N/A; putative formula: C2H5N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341446 SCANS=19907 174.043503 13.0 306.075409 33.0 328.047211 175.0 346.053711 145.0 408.026794 38.0 426.012512 29.0 447.999786 120.0 540.048889 999.0 715.094116 176.0 715.122375 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341447 PEPMASS=288.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 101.9406 Da; putative annotation: N/A; putative formula: C2H-2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341447 SCANS=19908 65.793602 41.0 119.527199 44.0 173.035004 108.0 182.159698 41.0 187.050507 563.0 194.806198 46.0 219.711197 214.0 242.986206 107.0 245.001694 999.0 246.164703 41.0 265.167999 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341448 PEPMASS=487.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-phosphogluconic acid CollisionEnergy:102040 (delta mass: 212.1003 Da; putative annotation: N/A; putative formula: C10H18N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ra.ac._1-B,7_01_16821:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341448 SCANS=19909 54.619999 83.0 65.164299 91.0 67.9105 85.0 79.953598 88.0 80.306999 91.0 95.9515 88.0 96.958702 925.0 97.955002 105.0 98.257401 159.0 98.965302 97.0 103.055901 111.0 124.055901 120.0 128.039505 131.0 169.056396 137.0 193.056198 122.0 195.064804 273.0 200.003601 142.0 201.057907 94.0 205.093002 102.0 208.0905 97.0 217.049301 100.0 224.004395 122.0 225.022293 97.0 231.001404 97.0 238.119202 88.0 239.052094 219.0 245.072296 91.0 252.967194 91.0 260.026794 131.0 261.039612 125.0 273.081604 128.0 274.090393 83.0 274.931305 91.0 275.021088 515.0 276.036896 88.0 279.086395 100.0 279.1763 114.0 280.252411 117.0 289.034485 379.0 290.044006 999.0 291.058502 125.0 296.116791 97.0 304.061707 216.0 306.043488 94.0 313.001801 108.0 315.043213 83.0 371.004089 108.0 383.124908 97.0 411.100403 102.0 480.454407 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341449 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-4-437-4-R_IR02__276:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341449 SCANS=19910 50.346298 25.0 50.597 23.0 61.999699 26.0 71.012299 55.0 85.028297 184.0 85.567802 30.0 89.022797 33.0 99.924004 36.0 101.022903 59.0 120.1334 36.0 131.033798 248.0 158.590805 34.0 191.055099 645.0 209.002106 44.0 209.066406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341450 PEPMASS=308.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 120.045 Da; putative annotation: N/A; putative formula: C3H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person02_plasma_youth_NEG:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341450 SCANS=19911 126.055702 12.0 126.056801 14.0 126.0578 10.0 144.064194 18.0 144.065598 32.0 144.066895 39.0 144.068207 32.0 144.069504 19.0 170.039902 18.0 170.041595 99.0 170.043304 234.0 170.044998 352.0 170.0466 369.0 170.048294 272.0 170.050003 131.0 170.051697 32.0 188.049194 56.0 188.051193 269.0 188.053101 630.0 188.055099 949.0 188.057007 999.0 188.059006 740.0 188.060898 362.0 188.062897 91.0 197.315994 14.0 197.3181 14.0 264.100098 34.0 264.103394 77.0 264.106598 113.0 264.109894 115.0 264.113098 82.0 264.116394 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341451 PEPMASS=653.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 474.3722 Da; putative annotation: N/A; putative formula: C31H46N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097063_n:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341451 SCANS=19912 56.709301 264.0 59.012299 818.0 61.986599 560.0 71.012398 724.0 73.007698 285.0 77.017097 241.0 79.772598 267.0 83.055603 322.0 89.022797 944.0 94.702904 264.0 113.0233 364.0 119.033798 360.0 125.095901 459.0 159.029495 379.0 166.891205 290.0 179.055206 362.0 187.097 999.0 254.936295 320.0 438.105988 303.0 546.170593 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341452 PEPMASS=365.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 172.0923 Da; putative annotation: N/A; putative formula: C9H16OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:6322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341452 SCANS=19913 58.559299 213.0 59.012501 707.0 67.066002 218.0 69.221901 222.0 71.012604 622.0 72.9916 311.0 85.028198 999.0 89.765503 230.0 91.803398 306.0 113.023102 645.0 114.850403 257.0 193.034393 378.0 359.759094 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341453 PEPMASS=597.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-2-amine, 4,5-dihydro-N-[4-[[4-(1-methylethoxy)phenyl]methyl]phenyl]- (delta mass: 289.251 Da; putative annotation: N/A; putative formula: C12H32N7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P13:scan:24421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341453 SCANS=19914 135.527802 70.0 233.157806 753.0 262.528503 70.0 264.132294 528.0 265.145691 577.0 265.148193 760.0 266.150513 239.0 271.030701 70.0 308.180115 577.0 339.198212 492.0 395.309906 999.0 399.262604 317.0 400.479614 450.0 401.1604 471.0 419.265594 359.0 463.276215 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341454 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 328.1158 Da; putative annotation: N/A; putative formula: C15H20O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G4:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341454 SCANS=19915 50.318699 49.0 59.013199 76.0 72.088402 63.0 87.008904 80.0 91.916801 98.0 91.9217 69.0 113.025398 67.0 123.566902 68.0 126.690498 72.0 137.024796 121.0 153.018997 135.0 153.056305 160.0 168.042801 999.0 181.014999 111.0 182.022995 179.0 183.032593 95.0 183.066299 426.0 196.039001 105.0 197.045502 892.0 197.0616 74.0 198.343796 60.0 212.443893 63.0 341.088501 613.0 525.16333 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341455 PEPMASS=468.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 289.0949 Da; putative annotation: N/A; putative formula: C15H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341455 SCANS=19916 58.836601 14.0 59.016602 142.0 71.015999 103.0 81.037003 11.0 83.014198 11.0 85.030899 75.0 87.013702 11.0 89.025703 424.0 97.029404 20.0 101.024498 38.0 113.0243 57.0 119.033699 27.0 125.0243 156.0 128.051498 138.0 129.657806 30.0 130.066406 999.0 131.035095 116.0 131.069901 56.0 143.035004 82.0 144.046799 15.0 149.044601 301.0 156.045502 79.0 160.038605 18.0 161.045395 809.0 162.055099 36.0 174.055298 509.0 175.061005 21.0 179.054398 133.0 188.037003 14.0 188.071899 27.0 198.054703 20.0 203.054794 13.0 206.045898 40.0 245.067703 44.0 246.072495 19.0 251.078796 54.0 293.085205 27.0 311.099609 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341456 PEPMASS=308.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1033:scan:5193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341456 SCANS=19917 51.513901 54.0 56.931 48.0 59.0131 112.0 63.659698 53.0 65.288902 50.0 71.013298 62.0 87.0084 471.0 92.831802 48.0 100.040398 759.0 101.024696 67.0 101.311897 60.0 106.434402 50.0 111.4944 52.0 112.040298 174.0 119.034897 68.0 123.799896 62.0 128.035095 120.0 148.719193 53.0 173.253998 52.0 185.266998 61.0 190.372299 54.0 191.979294 54.0 255.594193 56.0 278.087585 80.0 281.774414 66.0 298.443604 51.0 304.051514 53.0 308.098694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341457 PEPMASS=597.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 282.256 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:7982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341457 SCANS=19918 93.366096 28.0 96.968201 41.0 97.0644 31.0 135.080093 53.0 135.794006 24.0 147.043793 50.0 149.679794 23.0 152.994507 259.0 153.997406 73.0 154.998901 61.0 163.038696 75.0 178.645599 26.0 183.080093 36.0 195.411697 25.0 199.075104 34.0 200.083801 147.0 215.070694 30.0 215.106903 113.0 217.086502 123.0 231.101395 94.0 233.117996 370.0 241.012894 42.0 242.013794 29.0 268.94281 28.0 279.231995 129.0 280.235291 66.0 281.247986 319.0 282.964111 34.0 283.263702 39.0 297.147797 61.0 299.131104 41.0 312.601013 28.0 313.144897 97.0 315.1604 999.0 330.149689 29.0 529.302185 28.0 597.294922 974.0 597.414673 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341458 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 110.0735 Da; putative annotation: N/A; putative formula: C7H10O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341458 SCANS=19919 57.033699 302.0 59.012798 635.0 71.012802 296.0 71.049202 143.0 72.992203 236.0 73.028297 434.0 75.007401 160.0 80.964203 167.0 81.0336 132.0 83.0495 237.0 85.028503 554.0 87.007896 309.0 87.044403 277.0 95.049599 183.0 97.028603 220.0 97.064903 201.0 99.044296 288.0 101.023399 750.0 107.049301 151.0 109.065102 253.0 111.044296 245.0 113.060097 264.0 115.0392 166.0 121.065102 160.0 123.044296 244.0 123.081001 167.0 125.059502 353.0 127.039299 170.0 127.075897 146.0 137.060303 280.0 139.039398 127.0 139.075607 361.0 151.075897 273.0 153.054794 132.0 153.091599 248.0 163.075195 144.0 165.090805 331.0 167.070602 147.0 181.086395 145.0 191.108002 156.0 209.081299 126.0 209.118195 200.0 219.679901 349.0 227.083496 328.0 253.110001 145.0 270.989685 148.0 271.029297 180.0 271.080688 675.0 271.118713 999.0 271.155396 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341459 PEPMASS=477.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[4-[Acetyl(hydroxy)amino]butylcarbamoyl]-5-[3-[acetyl(hydroxy)amino]propylamino]-3-hydroxy-5-oxopentanoic acid (delta mass: 43.9829 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_109:scan:2130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341459 SCANS=19920 241.218796 11.0 259.085205 10.0 269.195007 14.0 287.127808 18.0 301.515015 12.0 305.070587 15.0 313.036499 18.0 321.135803 11.0 327.068512 41.0 329.373291 21.0 345.335602 57.0 351.310486 19.0 353.198395 28.0 357.126495 54.0 359.178009 11.0 366.140198 12.0 371.241302 86.0 373.173706 30.0 375.114105 13.0 385.080994 27.0 388.229706 22.0 389.184814 261.0 395.329987 13.0 397.156097 47.0 400.0979 14.0 401.253601 60.0 402.154602 10.0 403.193207 26.0 405.106201 11.0 409.258087 17.0 415.216614 161.0 416.066803 14.0 417.155487 31.0 427.147003 10.0 431.169586 60.0 432.207886 128.0 433.201599 999.0 434.216888 24.0 438.707397 12.0 439.254608 15.0 441.083099 108.0 441.980988 13.0 444.183685 13.0 445.137207 144.0 449.221802 18.0 454.585999 10.0 458.12439 49.0 459.182098 455.0 460.160492 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341460 PEPMASS=304.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 84.0214 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341460 SCANS=19921 50.586899 40.0 55.018299 46.0 56.412102 31.0 57.621399 34.0 59.013302 269.0 71.013298 62.0 73.029198 42.0 74.457802 34.0 74.644302 37.0 75.9991 33.0 76.347198 37.0 76.683098 32.0 81.592201 36.0 83.013603 167.0 83.136803 33.0 89.0242 108.0 90.875801 34.0 92.039101 141.0 96.647202 34.0 100.040497 142.0 101.024399 999.0 119.034897 316.0 135.281204 38.0 138.170105 35.0 138.436295 35.0 140.187897 32.0 142.050797 84.0 144.859802 33.0 174.956207 67.0 177.1716 44.0 193.602905 42.0 202.071899 297.0 218.840393 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341461 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 324.1055 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0_Control_3_NEG:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341461 SCANS=19922 174.646805 24.0 200.904999 22.0 253.5849 22.0 273.047699 24.0 323.098602 41.0 341.109711 244.0 383.117798 224.0 388.490204 23.0 409.498505 28.0 413.1315 24.0 436.612305 23.0 443.138611 221.0 485.157288 84.0 503.160889 999.0 522.577576 22.0 545.166992 737.0 575.184387 26.0 588.843384 32.0 605.188782 115.0 612.299316 27.0 647.196716 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341462 PEPMASS=827.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 486.1608 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096922_n:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341462 SCANS=19923 51.805599 187.0 52.973701 184.0 52.9911 190.0 56.630199 174.0 71.012398 354.0 89.023003 999.0 96.958801 735.0 101.022697 472.0 137.194199 260.0 146.609207 247.0 161.044296 619.0 167.020203 273.0 167.656403 228.0 179.055405 817.0 205.725098 250.0 247.936707 258.0 341.108887 317.0 383.121094 517.0 505.377014 248.0 545.183228 273.0 546.575928 303.0 730.723328 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341463 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 466.2927 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:12248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341463 SCANS=19924 52.590698 59.0 55.867001 65.0 59.0131 206.0 60.610802 69.0 63.128601 80.0 65.280602 67.0 65.311401 70.0 71.013298 424.0 71.261703 82.0 71.873199 82.0 73.028999 153.0 77.733704 83.0 83.698898 68.0 85.029198 164.0 86.9701 93.0 89.024002 291.0 91.912804 182.0 92.111 88.0 94.037399 78.0 96.989197 93.0 99.2938 79.0 100.501099 80.0 101.0243 381.0 112.985603 999.0 113.024498 229.0 113.853798 80.0 119.034897 98.0 122.986397 85.0 127.040199 99.0 131.034805 216.0 133.589096 82.0 133.950806 95.0 139.735901 100.0 158.2258 96.0 159.0298 92.0 161.0457 377.0 177.835602 88.0 191.056 141.0 192.296097 79.0 198.000305 73.0 259.966888 91.0 300.998505 90.0 313.552704 101.0 330.929291 88.0 449.233795 86.0 619.386475 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341464 PEPMASS=679.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 176.0688 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341464 SCANS=19925 56.927101 208.0 57.207401 188.0 59.012501 280.0 64.042999 204.0 71.012497 232.0 85.028198 285.0 86.577202 220.0 89.023102 459.0 90.792801 189.0 101.023003 466.0 107.545502 191.0 111.912003 238.0 113.023201 999.0 124.005402 233.0 130.677597 210.0 131.877502 198.0 193.070801 269.0 220.927002 828.0 220.945801 534.0 220.957993 822.0 220.968201 468.0 331.202301 207.0 408.566986 214.0 421.171387 213.0 546.224487 275.0 567.931519 262.0 679.229492 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341465 PEPMASS=314.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Val (delta mass: 99.0688 Da; putative annotation: BETAINE; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341465 SCANS=19926 88.039299 64.0 115.0868 68.0 116.004303 24.0 116.070801 999.0 116.133301 18.0 167.118195 29.0 169.134399 38.0 171.0923 16.0 171.149704 235.0 197.129105 127.0 259.154114 11.0 270.218994 196.0 314.208893 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341466 PEPMASS=271.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341466 SCANS=19927 54.9417 22.0 61.931999 24.0 64.8284 23.0 69.411301 25.0 70.029297 85.0 73.807098 26.0 83.695702 24.0 84.0448 48.0 87.055801 34.0 96.008698 176.0 98.938499 67.0 102.081398 23.0 111.055901 50.0 113.035103 92.0 114.019402 235.0 123.004402 25.0 130.487701 26.0 131.045593 104.0 143.072006 24.0 148.770599 41.0 148.784195 35.0 148.794403 46.0 148.807098 26.0 148.8172 23.0 155.045807 999.0 173.056503 878.0 173.458496 75.0 199.408905 24.0 224.704697 26.0 265.13501 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341467 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-QUINOLINECARBOXYLATE (delta mass: 142.9987 Da; putative annotation: N/A; putative formula: C4H5N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_27:scan:4025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341467 SCANS=19928 172.031693 684.0 179.039307 988.0 271.045807 878.0 271.650391 231.0 272.056396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341468 PEPMASS=954.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 805.2472 Da; putative annotation: N/A; putative formula: C48H43N3O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341468 SCANS=19929 71.012901 484.0 73.028702 638.0 85.028503 535.0 89.023499 468.0 92.346497 396.0 101.023499 999.0 103.840401 352.0 113.023499 898.0 130.653793 417.0 131.034302 743.0 247.051804 381.0 306.178406 430.0 322.050507 379.0 599.930725 456.0 629.393005 470.0 923.310913 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341469 PEPMASS=261.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 81.9668 Da; putative annotation: N/A; putative formula: C3H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:6066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341469 SCANS=19930 59.013199 102.0 59.013401 142.0 59.013599 121.0 71.013 232.0 71.013199 446.0 71.013496 661.0 71.013802 618.0 71.014099 384.0 71.014397 168.0 72.991997 115.0 72.992302 321.0 72.992599 544.0 72.992897 692.0 72.993202 528.0 72.9935 304.0 72.993797 92.0 79.956398 112.0 79.956703 240.0 79.9571 379.0 79.957397 396.0 79.957802 260.0 79.958099 129.0 80.963898 94.0 80.964203 305.0 80.9646 632.0 80.964897 982.0 80.965302 999.0 80.965599 649.0 80.966003 315.0 80.966301 81.0 85.0289 128.0 85.029297 199.0 85.029701 203.0 85.029999 132.0 89.0243 90.0 89.024696 85.0 113.023399 98.0 113.023903 161.0 113.024498 193.0 113.025101 140.0 113.025597 77.0 135.044098 154.0 135.0448 239.0 135.045593 240.0 135.046295 155.0 179.034103 84.0 179.035202 100.0 193.034195 100.0 193.0354 133.0 193.036697 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341470 PEPMASS=250.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 87.0288 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:6787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341470 SCANS=19931 58.0056 338.0 59.013199 431.0 59.013401 623.0 59.013599 552.0 59.013802 332.0 66.034302 342.0 66.034599 442.0 66.034798 347.0 71.013 360.0 71.013298 689.0 71.013496 999.0 71.013802 883.0 71.014099 533.0 72.992897 346.0 73.028999 383.0 73.029297 490.0 73.029602 369.0 85.0289 392.0 85.029297 615.0 85.029701 610.0 85.030098 387.0 86.024696 352.0 86.025101 289.0 89.023598 310.0 89.024002 586.0 89.024399 844.0 89.024803 736.0 89.0252 441.0 94.0289 383.0 94.029297 687.0 94.029701 945.0 94.030197 792.0 94.030602 472.0 96.044899 385.0 96.045303 599.0 96.045799 593.0 96.046204 369.0 108.045097 420.0 108.0457 453.0 108.046204 299.0 112.984703 298.0 112.985298 484.0 112.985901 536.0 112.986397 356.0 113.988899 343.0 122.024498 382.0 122.0252 310.0 142.050293 322.0 142.051102 394.0 142.051895 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341471 PEPMASS=295.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 102.0271 Da; putative annotation: N/A; putative formula: H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341471 SCANS=19932 59.013901 949.0 71.014 809.0 72.993103 104.0 85.029503 129.0 89.024597 650.0 93.917801 63.0 101.024399 367.0 113.024399 222.0 119.0354 322.0 133.014297 184.0 143.035202 81.0 179.051193 80.0 191.555603 60.0 240.714905 64.0 276.840912 239.0 295.06311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341472 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.9949 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run729:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341472 SCANS=19933 55.018902 57.0 59.013802 512.0 71.013802 487.0 73.029404 94.0 83.013901 51.0 85.029503 103.0 89.024399 467.0 91.028702 33.0 92.919998 61.0 96.960197 30.0 96.969704 124.0 101.024498 512.0 112.985802 64.0 113.024498 65.0 115.0401 30.0 119.035103 132.0 123.0616 41.0 127.051399 95.0 131.035004 49.0 136.909897 88.0 145.061905 999.0 149.045593 41.0 163.061295 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341473 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B5:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341473 SCANS=19934 59.013199 89.0 71.013298 999.0 72.9925 87.0 73.0289 62.0 75.008202 504.0 83.013496 24.0 85.028999 37.0 87.0084 139.0 87.044701 11.0 89.024002 177.0 96.992798 73.0 97.029297 17.0 99.008499 29.0 101.024101 72.0 103.003502 13.0 105.019203 163.0 111.008797 11.0 113.024597 27.0 115.003601 404.0 115.039902 28.0 117.019402 13.0 119.034897 21.0 129.019302 45.0 131.035004 19.0 141.019699 10.0 145.014297 14.0 149.045502 23.0 159.0298 771.0 161.0457 11.0 176.900406 15.0 177.040405 970.0 179.055893 12.0 357.103912 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341474 PEPMASS=359.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 162.0321 Da; putative annotation: N/A; putative formula: C2H6N6OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D4:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341474 SCANS=19935 50.723499 48.0 59.013302 152.0 64.3302 53.0 83.013298 78.0 85.391502 66.0 86.362602 54.0 89.024399 74.0 101.024399 83.0 102.924599 67.0 113.024803 76.0 116.500999 72.0 121.029503 97.0 123.045303 94.0 125.025002 93.0 125.097702 84.0 128.444702 63.0 149.024094 201.0 153.019501 148.0 153.055893 69.0 159.398697 63.0 165.019699 154.0 167.037903 78.0 169.087708 76.0 179.035507 66.0 191.035202 175.0 197.045395 859.0 201.055099 67.0 205.050903 98.0 209.0466 109.0 211.0616 223.0 237.040298 77.0 239.056503 999.0 247.061401 89.0 285.075806 90.0 299.078308 286.0 315.09021 130.0 359.076385 224.0 359.114594 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341475 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 32.0342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341475 SCANS=19936 59.012501 17.0 73.028099 153.0 121.028 18.0 133.028198 53.0 134.036102 59.0 135.0439 502.0 136.015106 38.0 136.047104 18.0 137.023193 103.0 139.038803 31.0 149.059692 34.0 150.031296 11.0 161.0233 134.0 178.026093 28.0 193.049698 999.0 194.053101 50.0 225.076202 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341476 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF107_NEG:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341476 SCANS=19937 57.4636 159.0 65.1539 159.0 68.145599 162.0 71.0131 357.0 82.436501 172.0 83.781601 153.0 89.023697 356.0 93.033798 585.0 101.023804 848.0 113.0233 199.0 115.019997 187.0 131.036606 524.0 137.023499 999.0 155.060501 276.0 173.472107 287.0 174.991104 388.0 183.518204 160.0 184.356705 159.0 185.498993 164.0 197.993195 165.0 217.050507 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341477 PEPMASS=403.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylglutamine (delta mass: 129.0615 Da; putative annotation: N/A; putative formula: C6H11NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341477 SCANS=19938 110.086304 141.0 111.022797 71.0 127.052803 76.0 128.038101 945.0 145.062805 848.0 158.926895 169.0 238.088196 466.0 256.106903 107.0 274.109711 999.0 403.151306 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341478 PEPMASS=404.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 226.0864 Da; putative annotation: N/A; putative formula: C4H16N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_G:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341478 SCANS=19939 59.0121 31.0 75.927498 20.0 116.927101 96.0 119.015701 110.0 134.059692 291.0 171.579102 28.0 178.050201 999.0 178.065704 38.0 179.054199 37.0 202.112198 28.0 228.183197 92.0 315.691986 26.0 386.224915 110.0 404.234009 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341479 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341479 SCANS=19940 89.025101 190.0 101.0252 187.0 112.986397 89.0 113.0252 115.0 119.035599 145.0 125.025101 105.0 131.036606 100.0 131.047104 224.0 131.083206 74.0 150.384705 59.0 150.642395 61.0 161.0466 97.0 173.537903 958.0 173.556396 85.0 178.485306 68.0 179.0578 291.0 199.036102 162.0 221.067307 143.0 260.898285 58.0 279.565613 62.0 285.084198 180.0 323.1008 161.0 370.980713 69.0 383.12439 365.0 428.5896 61.0 443.145599 88.0 503.16861 255.0 545.179382 999.0 605.200623 206.0 665.224792 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341480 PEPMASS=298.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 119.0583 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m35:scan:71 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341480 SCANS=19941 55.014 17.0 59.008701 550.0 70.082397 21.0 71.008499 218.0 72.0037 194.0 72.988197 28.0 73.024399 16.0 74.019699 183.0 78.954803 401.0 79.953102 48.0 83.010101 24.0 87.005997 59.0 88.037598 116.0 89.021599 999.0 90.025703 23.0 92.9263 18.0 94.923599 16.0 96.959 17.0 96.968697 159.0 101.023499 443.0 102.055397 16.0 104.0345 37.0 110.984497 87.0 113.023804 30.0 116.070999 20.0 118.050102 796.0 119.034103 357.0 119.053101 29.0 124.0065 246.0 128.034607 32.0 130.0616 35.0 131.033798 19.0 132.029602 28.0 135.030197 99.0 143.033798 17.0 145.060593 16.0 146.044998 23.0 146.982101 21.0 151.025497 108.0 154.0616 18.0 168.026794 29.0 183.011505 112.0 184.017899 18.0 185.021606 88.0 209.066101 59.0 214.047607 26.0 297.117615 18.0 297.152588 212.0 298.070587 10.0 298.154907 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341481 PEPMASS=455.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 262.1185 Da; putative annotation: N/A; putative formula: C19H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341481 SCANS=19942 50.5784 25.0 59.0135 90.0 71.013702 73.0 72.992897 34.0 75.008698 93.0 85.029404 106.0 87.008598 21.0 89.024002 30.0 92.061798 20.0 92.066704 11.0 95.013702 24.0 99.008598 34.0 103.003799 61.0 113.016403 19.0 113.024399 498.0 115.003899 13.0 116.011597 16.0 129.019104 21.0 131.034897 38.0 133.014206 24.0 149.9263 10.0 154.995804 15.0 157.014694 25.0 175.024597 188.0 175.038605 16.0 189.183502 11.0 193.035599 215.0 211.134003 442.0 260.1604 11.0 279.121613 54.0 279.158905 40.0 319.191315 24.0 325.167114 16.0 387.113586 14.0 387.16629 999.0 455.189789 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341482 PEPMASS=374.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:7035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341482 SCANS=19943 78.958 56.0 96.968498 12.0 217.978607 13.0 272.092987 21.0 283.084686 20.0 284.09259 281.0 285.100189 28.0 287.116486 64.0 298.107513 59.0 299.116486 41.0 300.123688 39.0 303.501404 17.0 314.103699 25.0 315.110687 248.0 330.134003 999.0 374.125092 48.0 374.174713 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341483 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341483 SCANS=19944 148.750198 17.0 173.060104 15.0 173.544098 49.0 193.031494 12.0 193.049606 188.0 207.065506 17.0 217.0495 29.0 223.061401 10.0 235.059906 768.0 235.083405 12.0 236.063202 46.0 247.060303 41.0 265.070587 999.0 265.098297 15.0 266.074493 46.0 295.081085 693.0 296.083893 37.0 337.091492 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341484 PEPMASS=503.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 266.1308 Da; putative annotation: N/A; putative formula: C18H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341484 SCANS=19945 55.017601 20.0 55.9119 30.0 57.033199 68.0 59.012501 80.0 71.012497 83.0 72.991699 104.0 73.027901 16.0 75.007301 626.0 83.012199 21.0 85.022797 11.0 85.028 307.0 87.007202 39.0 89.023102 19.0 95.012398 37.0 99.007202 53.0 101.022797 10.0 111.043404 11.0 113.023003 182.0 115.002296 27.0 116.010101 65.0 117.017799 29.0 129.018005 13.0 133.012802 21.0 143.945007 11.0 147.043701 12.0 157.013199 27.0 175.024399 24.0 215.107101 11.0 251.106201 12.0 265.124512 11.0 271.132904 26.0 283.134186 351.0 293.118713 12.0 299.166504 15.0 309.149994 118.0 311.164612 18.0 327.159698 432.0 341.1745 11.0 367.15271 12.0 385.167297 23.0 485.180389 13.0 503.1922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341485 PEPMASS=877.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 698.2048 Da; putative annotation: N/A; putative formula: C36H34N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200510_neg_1:scan:158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341485 SCANS=19946 80.423599 62.0 83.012398 83.0 85.027901 144.0 87.007301 136.0 89.022797 577.0 92.926399 999.0 94.923302 902.0 94.928497 73.0 95.012497 98.0 96.920601 166.0 96.958702 76.0 97.027901 133.0 97.911201 77.0 101.022697 781.0 101.028297 66.0 101.885696 67.0 110.974098 479.0 113.022797 678.0 119.033096 335.0 124.546898 69.0 125.023201 149.0 128.890793 139.0 130.888107 156.0 131.033493 128.0 132.884903 67.0 143.033707 226.0 150.886002 86.0 152.882599 148.0 161.044205 734.0 168.932907 179.0 179.054794 365.0 183.917694 70.0 193.071106 292.0 221.065903 506.0 263.078094 81.0 298.170593 69.0 299.932709 75.0 309.124298 70.0 355.125793 148.0 383.119293 215.0 841.281006 306.0 863.671387 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341486 PEPMASS=633.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 292.0218 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_65:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341486 SCANS=19947 101.0177 407.0 161.034698 526.0 161.0448 703.0 161.046799 999.0 161.048798 379.0 161.048798 387.0 161.048798 392.0 161.050797 465.0 161.050797 571.0 162.038406 607.0 177.043396 387.0 179.049194 397.0 179.055603 460.0 179.057693 543.0 221.064697 387.0 221.067001 594.0 221.071793 438.0 221.071793 794.0 281.088104 420.0 281.09079 470.0 281.09079 574.0 282.090698 420.0 305.029388 438.0 305.029388 735.0 305.032196 397.0 305.034912 493.0 323.10379 460.0 341.102295 425.0 341.105194 470.0 341.108185 465.0 341.111115 379.0 341.111115 584.0 341.114014 397.0 341.874603 438.0 383.093292 516.0 383.11499 387.0 383.11499 470.0 383.121185 392.0 383.121185 480.0 383.121185 483.0 383.12439 908.0 383.727997 379.0 407.123901 410.0 421.079498 415.0 425.132507 460.0 467.062988 526.0 467.0802 652.0 467.083588 387.0 467.083588 415.0 467.090515 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341487 PEPMASS=427.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 274.0301 Da; putative annotation: N/A; putative formula: C14H10O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:3796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341487 SCANS=19948 61.9869 239.0 63.521301 42.0 83.012199 108.0 87.007401 73.0 92.174896 68.0 92.18 85.0 100.559196 47.0 107.012604 41.0 109.028198 97.0 125.023102 446.0 125.626602 48.0 146.9646 140.0 149.022507 52.0 151.002594 160.0 153.018204 999.0 154.021805 64.0 162.086395 44.0 200.979202 69.0 204.956696 88.0 218.989197 254.0 315.0737 63.0 359.061188 388.0 360.064301 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341488 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 100.031 Da; putative annotation: N/A; putative formula: C8H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341488 SCANS=19949 57.032501 52.0 57.034599 595.0 59.013901 679.0 59.532501 49.0 65.545998 51.0 68.995796 999.0 69.624298 49.0 71.013901 205.0 73.029404 126.0 77.3974 45.0 78.621696 49.0 78.959198 112.0 83.013603 54.0 85.029404 70.0 89.024498 182.0 91.458603 147.0 91.464302 133.0 99.045403 152.0 101.024399 163.0 111.2519 53.0 112.985802 420.0 113.024498 61.0 117.034599 675.0 118.369202 63.0 119.034599 60.0 119.050201 373.0 124.016998 90.0 125.024101 154.0 138.571701 63.0 145.0298 856.0 160.016907 74.0 163.040298 124.0 174.668106 73.0 195.891098 58.0 242.301102 57.0 299.11499 108.0 302.855713 71.0 315.178101 63.0 353.267914 74.0 443.155609 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341489 PEPMASS=373.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 209.9494 Da; putative annotation: N/A; putative formula: C6H2N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301326_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_2_Neg:scan:3838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341489 SCANS=19950 59.012699 54.0 71.012901 58.0 71.345901 23.0 78.9179 343.0 79.9562 128.0 80.915901 296.0 85.028503 144.0 92.994904 30.0 96.9589 49.0 101.0233 66.0 113.023201 35.0 115.149498 23.0 126.232803 21.0 126.903397 23.0 127.7509 21.0 130.233902 21.0 163.060593 999.0 211.1716 21.0 216.989594 40.0 220.629196 94.0 227.201599 910.0 228.988998 236.0 229.017197 162.0 242.985107 26.0 248.996002 276.0 261.185608 68.0 264.989502 27.0 266.986511 100.0 269.001892 97.0 274.38559 29.0 285.185913 27.0 292.985687 41.0 301.182404 25.0 303.157715 26.0 305.214905 51.0 312.989014 46.0 329.137512 28.0 329.210907 25.0 332.981293 76.0 334.849487 26.0 346.409912 24.0 352.981415 124.0 372.752197 40.0 372.890015 46.0 372.988312 79.0 373.130402 129.0 373.241608 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341490 PEPMASS=943.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 750.1685 Da; putative annotation: N/A; putative formula: C36H30N8O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341490 SCANS=19951 113.022797 186.0 131.037003 116.0 134.019394 64.0 139.130905 85.0 157.0186 77.0 159.036896 83.0 163.040405 155.0 175.023407 217.0 248.958801 215.0 269.047699 230.0 308.910095 105.0 334.048889 91.0 351.057404 184.0 394.071899 99.0 449.058594 81.0 465.084412 103.0 473.054596 103.0 483.096191 89.0 498.096008 72.0 498.816193 68.0 506.101593 105.0 509.081207 509.0 509.960602 77.0 510.082886 101.0 510.40271 72.0 528.09198 143.0 529.785522 79.0 539.179382 112.0 582.513794 91.0 603.190186 112.0 628.855713 79.0 630.797974 66.0 673.126892 271.0 673.860291 85.0 674.135925 79.0 675.296814 85.0 679.166016 74.0 716.630371 70.0 779.148987 103.0 781.154419 91.0 828.122009 85.0 856.980591 91.0 911.280273 101.0 938.683777 72.0 940.966125 68.0 942.394897 66.0 942.628601 68.0 942.975891 74.0 943.178711 999.0 943.232605 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341491 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C7:scan:52 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341491 SCANS=19952 57.034 266.0 59.013199 456.0 64.615898 191.0 69.034203 326.0 72.992599 783.0 73.028999 265.0 75.008301 633.0 75.322403 232.0 78.904404 251.0 85.0289 304.0 87.044701 534.0 95.013603 382.0 99.124001 262.0 101.0242 282.0 105.019203 460.0 113.024696 383.0 131.035095 999.0 161.045898 446.0 175.024902 283.0 177.019394 279.0 192.042603 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341492 PEPMASS=719.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 382.1918 Da; putative annotation: N/A; putative formula: C21H27N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8322:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341492 SCANS=19953 89.020599 57.0 99.008202 44.0 101.022301 132.0 113.028198 43.0 114.026604 43.0 123.872002 26.0 125.021896 60.0 127.040497 236.0 129.018997 58.0 143.031403 152.0 149.043793 83.0 157.016403 48.0 164.065704 24.0 191.059006 21.0 205.071396 578.0 259.083588 71.0 277.089691 45.0 331.74231 23.0 331.878387 28.0 337.115601 999.0 338.111389 123.0 339.862701 35.0 380.194885 35.0 390.282593 46.0 411.20871 154.0 423.317902 37.0 487.345215 34.0 514.597778 33.0 551.2005 33.0 553.356873 18.0 559.232483 14.0 581.356628 62.0 617.397522 23.0 643.312988 27.0 696.297485 212.0 696.829712 153.0 697.331482 70.0 703.350281 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341493 PEPMASS=701.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 504.1998 Da; putative annotation: N/A; putative formula: C19H40N2O7S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C7:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341493 SCANS=19954 127.638496 115.0 137.024796 136.0 139.094498 105.0 153.056 295.0 153.147903 100.0 181.014801 117.0 182.022293 345.0 183.113907 113.0 197.045502 999.0 199.214905 125.0 213.694504 153.0 220.333099 119.0 237.454697 139.0 314.116394 270.0 315.124512 137.0 326.11731 260.0 329.139313 695.0 341.089111 488.0 341.141602 206.0 427.016388 130.0 460.804413 113.0 504.104797 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341494 PEPMASS=685.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 522.2954 Da; putative annotation: N/A; putative formula: C28H38N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341494 SCANS=19955 53.251999 28.0 55.018002 19.0 57.033699 26.0 59.0131 393.0 59.016102 15.0 69.033997 31.0 71.0131 152.0 72.156097 11.0 72.9925 41.0 73.028801 199.0 81.033997 19.0 83.013199 16.0 83.049599 21.0 85.028999 158.0 86.000504 62.0 87.008202 190.0 87.044601 64.0 89.024002 78.0 99.008499 19.0 99.044998 19.0 101.024101 92.0 103.039803 79.0 109.029099 18.0 113.024498 35.0 115.039803 171.0 119.034698 41.0 127.039803 89.0 131.025406 14.0 131.034805 229.0 143.034698 267.0 143.045898 11.0 145.050507 125.0 163.061096 220.0 169.123199 999.0 187.133698 50.0 205.052002 11.0 205.071701 300.0 233.066605 19.0 247.082108 75.0 291.107788 24.0 339.254211 49.0 479.24939 565.0 649.379517 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341495 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 104.0475 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341495 SCANS=19956 51.2617 18.0 54.568802 13.0 59.012901 28.0 76.953201 16.0 96.959297 23.0 122.035896 15.0 130.086807 20.0 137.059998 109.0 146.035995 62.0 158.059692 23.0 160.0522 19.0 161.022995 26.0 161.060104 121.0 162.031097 22.0 163.039307 50.0 188.047195 28.0 190.026596 243.0 203.070908 90.0 205.050201 999.0 220.088898 22.0 220.115494 61.0 221.083206 35.0 247.060593 41.0 309.098206 57.0 309.172607 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341496 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 89.9949 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:708218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341496 SCANS=19957 101.0392 324.0 105.7435 22.0 117.889297 150.0 119.047798 125.0 128.066696 146.0 128.949005 491.0 129.910294 45.0 133.543304 13.0 157.066696 125.0 158.070496 92.0 160.050095 95.0 161.025803 181.0 177.015396 153.0 179.421295 26.0 185.058899 431.0 189.015503 341.0 190.027496 153.0 201.054993 151.0 207.848495 150.0 219.066406 240.0 229.054306 125.0 256.039612 472.0 256.0896 16.0 257.041901 226.0 261.029907 281.0 274.049896 999.0 274.114685 16.0 274.412292 72.0 275.050812 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341497 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 4.3453 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S047:scan:20044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341497 SCANS=19958 175.077194 190.0 219.143997 284.0 255.163193 611.0 256.138214 307.0 256.168793 77.0 257.155609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341498 PEPMASS=999.752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 658.6427 Da; putative annotation: N/A; putative formula: C48H82) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341498 SCANS=19959 85.028503 133.0 87.0075 83.0 89.017899 71.0 89.023499 999.0 95.012398 82.0 97.028099 74.0 97.504501 50.0 101.0233 872.0 102.026398 76.0 113.023499 640.0 114.027 59.0 119.033997 207.0 125.023804 60.0 126.911499 54.0 143.033707 157.0 161.044296 184.0 179.055496 170.0 181.979507 62.0 190.424698 57.0 221.065994 74.0 259.104889 57.0 267.595215 57.0 305.030609 274.0 419.409302 60.0 498.555511 69.0 674.643188 79.0 675.646912 202.0 715.457825 95.0 912.210876 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341499 PEPMASS=1016.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 837.7219 Da; putative annotation: N/A; putative formula: C55H91N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SFG-WM_n:scan:6054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341499 SCANS=19960 85.028603 161.0 86.694397 64.0 87.007896 81.0 89.023499 999.0 91.483597 73.0 92.417 66.0 95.013496 89.0 97.028198 120.0 101.023399 976.0 111.470497 69.0 113.023598 730.0 119.033897 260.0 131.034393 137.0 143.034302 289.0 150.922394 73.0 160.959106 69.0 161.044907 205.0 179.055099 203.0 215.829102 150.0 221.065399 100.0 234.660507 63.0 305.060211 87.0 365.342407 81.0 521.536316 77.0 634.865784 80.0 646.605713 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341500 PEPMASS=336.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 93.0331 Da; putative annotation: N/A; putative formula: C4H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341500 SCANS=19961 67.030197 153.0 71.013702 34.0 78.959099 936.0 79.957497 11.0 80.965202 21.0 85.029602 11.0 89.024498 13.0 96.969704 39.0 101.024498 46.0 110.036003 999.0 110.985298 971.0 110.991402 21.0 113.024597 25.0 120.969902 23.0 124.0075 37.0 135.031403 29.0 136.040695 29.0 151.026505 20.0 152.996002 399.0 163.051407 21.0 164.996201 83.0 181.062302 32.0 207.006897 13.0 225.017502 81.0 268.077087 36.0 293.054993 49.0 336.060699 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341501 PEPMASS=327.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 44.0124 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083534:OMICS_MHAE002_MOCK_48HRS_4_Lipid_007_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:17195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341501 SCANS=19962 126.054604 70.0 129.1427 360.0 142.379898 169.0 152.145203 276.0 200.428802 154.0 205.143997 172.0 206.640503 106.0 209.153107 116.0 213.050903 259.0 240.035095 384.0 245.097305 999.0 265.171814 730.0 267.357086 421.0 269.819489 410.0 282.146515 251.0 283.194794 744.0 283.954895 124.0 300.194702 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341502 PEPMASS=273.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 28.0313 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341502 SCANS=19963 116.072098 439.0 127.093399 38.0 128.037292 999.0 153.028793 63.0 155.083603 211.0 155.114807 211.0 166.064606 88.0 183.115295 184.0 227.102798 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341503 PEPMASS=257.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341503 SCANS=19964 68.443802 119.0 74.024399 14.0 82.029602 34.0 84.045303 36.0 96.873703 15.0 100.004204 33.0 112.076897 41.0 114.056198 155.0 116.928802 144.0 126.900497 16.0 128.035599 225.0 138.056198 246.0 138.964996 15.0 139.087799 119.0 156.894897 33.0 160.138 10.0 163.087799 107.0 164.071793 398.0 166.9104 14.0 166.960007 61.0 179.082703 15.0 181.098404 128.0 182.082504 20.0 182.954697 107.0 184.921204 17.0 207.077896 77.0 210.949997 153.0 219.845596 16.0 220.845505 169.0 221.842804 86.0 225.076996 16.0 225.088394 999.0 228.960602 211.0 239.817993 34.0 256.820496 76.0 257.114594 149.0 257.176086 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341504 PEPMASS=381.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 238.1936 Da; putative annotation: N/A; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001-166-1:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341504 SCANS=19965 52.5354 19.0 52.726898 20.0 60.0159 29.0 69.056801 27.0 79.3144 23.0 97.029701 32.0 99.045403 90.0 109.350502 22.0 118.6464 21.0 125.161797 23.0 136.942307 22.0 143.035202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341505 PEPMASS=185.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE20 (delta mass: 25.0763 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341505 SCANS=19966 36.962799 32.0 40.9995 32.0 41.995399 114.0 42.550999 32.0 43.013302 76.0 44.996201 32.0 57.036999 32.0 58.0284 32.0 59.0089 114.0 61.981899 38.0 65.0019 38.0 65.992599 32.0 69.025902 38.0 71.020401 76.0 72.039001 32.0 72.991699 38.0 79.958397 38.0 81.026398 38.0 81.953796 32.0 83.047798 38.0 84.040703 32.0 85.025398 38.0 87.001297 38.0 87.466003 32.0 88.038696 76.0 89.0159 76.0 93.034203 32.0 94.0345 32.0 96.004501 114.0 96.961197 38.0 97.069099 38.0 103.0345 32.0 104.049896 38.0 105.038498 38.0 107.053101 76.0 108.017899 38.0 113.036697 38.0 121.0205 76.0 123.019997 38.0 127.033401 38.0 131.038803 76.0 132.044601 76.0 133.015305 38.0 142.022598 38.0 158.018906 38.0 159.025696 114.0 160.035706 999.0 161.850693 32.0 167.041 38.0 185.044403 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341506 PEPMASS=362.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 187.0634 Da; putative annotation: N/A; putative formula: C11H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341506 SCANS=19967 50.267899 88.0 50.270302 89.0 50.443401 92.0 57.033001 165.0 59.012402 548.0 59.765301 101.0 71.012398 544.0 74.324699 121.0 75.007301 344.0 75.248802 105.0 75.866997 100.0 85.028 714.0 87.007599 187.0 89.0233 125.0 89.2994 119.0 99.007401 176.0 108.800697 113.0 109.028397 140.0 110.629898 114.0 113.023003 507.0 115.972198 124.0 124.006203 209.0 141.690308 132.0 142.066101 161.0 144.973694 129.0 158.060196 360.0 186.054901 999.0 229.4133 140.0 240.742798 143.0 282.078796 180.0 305.888092 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341507 PEPMASS=349.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 188.1147 Da; putative annotation: N/A; putative formula: C10H21O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS3_neg:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341507 SCANS=19968 71.0131 116.0 85.028397 96.0 89.0242 605.0 101.023598 377.0 113.023903 334.0 119.034401 888.0 143.072296 112.0 149.044296 111.0 161.046204 452.0 187.134506 177.0 315.140289 105.0 349.149109 449.0 349.187195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341508 PEPMASS=239.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 46.04 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341508 SCANS=19969 59.012402 421.0 59.0215 11.0 71.012299 29.0 74.005501 13.0 78.957603 39.0 79.955902 21.0 80.9636 19.0 87.007301 27.0 89.022697 46.0 96.958504 15.0 96.968102 37.0 101.022797 33.0 108.010696 11.0 110.022797 10.0 113.022797 16.0 117.017799 11.0 119.033203 504.0 120.010498 24.0 120.0364 14.0 120.994797 14.0 124.0056 368.0 161.043793 47.0 166.016205 25.0 167.995697 15.0 179.054306 488.0 180.057404 18.0 193.0271 246.0 205.0271 42.0 223.027496 27.0 239.014893 999.0 239.039093 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341509 PEPMASS=386.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 111.0326 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341509 SCANS=19970 74.023499 26.0 78.957703 15.0 82.028503 73.0 82.952698 18.0 84.044197 28.0 87.055 19.0 88.039101 82.0 96.958702 15.0 96.9683 16.0 97.039497 15.0 98.0233 15.0 102.054901 102.0 109.075699 26.0 110.023499 32.0 112.039001 26.0 113.034203 12.0 113.0709 11.0 114.054703 14.0 115.086304 20.0 116.070396 15.0 126.018402 12.0 127.050201 92.0 128.034195 999.0 128.053604 12.0 140.081894 18.0 141.065903 10.0 143.081497 30.0 145.061005 30.0 146.044907 206.0 151.086304 11.0 152.070602 13.0 153.065994 16.0 155.081802 14.0 158.092407 13.0 160.841293 13.0 167.045395 11.0 167.081696 13.0 169.0979 28.0 172.108597 16.0 184.071396 20.0 185.091904 23.0 186.123703 25.0 194.092804 29.0 195.077194 32.0 200.139999 10.0 213.088104 40.0 238.083206 40.0 239.067093 157.0 257.078705 22.0 386.206299 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341510 PEPMASS=365.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 156.0183 Da; putative annotation: N/A; putative formula: C6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341510 SCANS=19971 50.762299 31.0 51.334999 35.0 57.499001 41.0 57.501801 38.0 59.012199 61.0 61.9869 101.0 62.448898 35.0 63.952702 35.0 77.1101 41.0 84.036903 47.0 85.177696 36.0 89.582397 39.0 95.7854 40.0 101.022598 90.0 102.379601 40.0 109.028099 70.0 121.028297 80.0 121.704498 40.0 122.036102 69.0 123.043999 252.0 133.857193 43.0 141.449097 40.0 147.191803 38.0 149.023499 221.0 167.033401 94.0 181.0504 44.0 191.034103 130.0 193.072403 46.0 209.044693 999.0 239.056305 95.0 269.066711 110.0 312.493011 45.0 362.252899 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341511 PEPMASS=1063.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.4461 Da; putative annotation: N/A; putative formula: C65H54N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341511 SCANS=19972 71.012398 999.0 72.062302 96.0 73.028099 292.0 75.007401 468.0 75.474701 84.0 80.965103 103.0 83.012398 162.0 83.292702 101.0 85.028099 995.0 87.007301 413.0 89.023102 577.0 95.012703 238.0 99.007599 757.0 101.0233 665.0 113.0233 693.0 115.038803 189.0 119.033897 108.0 131.034103 289.0 143.033493 244.0 163.060593 154.0 182.365707 102.0 324.749603 106.0 888.673584 120.0 983.5177 193.0 1027.515015 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341512 PEPMASS=589.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 364.2251 Da; putative annotation: N/A; putative formula: C21H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341512 SCANS=19973 71.012497 132.0 72.991997 67.0 75.007202 348.0 78.957901 44.0 83.012604 77.0 85.028198 134.0 87.007202 176.0 87.043602 235.0 87.883499 36.0 90.07 34.0 91.617897 31.0 96.007797 75.0 97.027702 63.0 111.007401 111.0 113.023003 98.0 113.059402 43.0 129.018097 191.0 130.863998 35.0 163.1129 52.0 181.122299 251.0 186.488998 40.0 186.503906 35.0 195.102402 36.0 245.595596 38.0 333.206787 346.0 363.217499 298.0 393.22879 46.0 397.613892 39.0 571.277588 468.0 589.286926 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341513 PEPMASS=470.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 291.1281 Da; putative annotation: N/A; putative formula: C18H18N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_3:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341513 SCANS=19974 59.014099 433.0 71.014 990.0 89.023903 399.0 101.027199 378.0 113.0252 999.0 129.017197 213.0 130.087494 429.0 161.046097 596.0 175.075607 497.0 217.007095 415.0 219.053101 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341514 PEPMASS=597.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 436.1342 Da; putative annotation: N/A; putative formula: C27H21N2O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341514 SCANS=19975 53.842098 12.0 53.9016 13.0 59.012299 54.0 61.605499 14.0 71.012199 92.0 73.028 129.0 81.033096 23.0 83.012199 72.0 89.022797 61.0 92.926498 999.0 94.881104 16.0 94.923698 25.0 94.979401 17.0 95.011902 15.0 97.028 97.0 101.022903 297.0 113.023102 65.0 115.038803 29.0 117.053596 23.0 119.033897 45.0 131.131195 16.0 131.448303 16.0 143.033798 62.0 147.364807 14.0 159.065201 183.0 161.044296 323.0 179.055298 53.0 196.958801 27.0 208.955902 18.0 209.955597 17.0 214.975098 19.0 219.087006 61.0 221.066803 43.0 237.096603 23.0 279.108704 66.0 288.613892 18.0 321.117706 25.0 379.622894 17.0 441.002991 23.0 441.161102 114.0 506.12851 19.0 539.157104 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341515 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 160.0371 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D8:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341515 SCANS=19976 54.8004 16.0 59.013302 132.0 71.013397 893.0 72.992599 114.0 75.008301 163.0 76.318604 16.0 78.958397 17.0 83.049896 21.0 85.029297 34.0 87.008598 45.0 89.024101 79.0 96.993103 53.0 97.029503 62.0 99.008698 32.0 99.0448 23.0 101.024101 39.0 112.985703 45.0 113.024803 60.0 113.061096 199.0 115.003799 308.0 115.039803 96.0 131.035004 23.0 131.071701 46.0 133.014404 270.0 141.092499 38.0 157.050995 127.0 159.030304 258.0 159.065994 32.0 161.082108 76.0 175.097702 999.0 177.040207 78.0 185.082397 46.0 187.098297 24.0 190.309906 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341516 PEPMASS=341.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 164.0487 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341516 SCANS=19977 57.034801 34.0 59.014099 53.0 71.014297 35.0 75.009102 27.0 85.0298 105.0 87.009201 13.0 89.024696 58.0 99.0093 20.0 101.024902 15.0 113.025002 14.0 119.050797 330.0 129.020004 142.0 147.030701 32.0 163.040802 999.0 172.041794 23.0 173.0448 41.0 177.041199 107.0 195.052002 54.0 212.032501 14.0 213.036301 12.0 279.095886 28.0 323.085388 94.0 341.095306 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341517 PEPMASS=441.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 262.1412 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:9113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341517 SCANS=19978 53.792 85.0 54.554501 87.0 55.2304 137.0 57.012199 84.0 57.205101 87.0 59.0131 343.0 59.299099 93.0 59.322201 96.0 59.670799 103.0 61.461201 98.0 64.684998 92.0 68.565201 107.0 71.013199 535.0 71.278801 119.0 72.735901 105.0 73.028999 119.0 79.888702 136.0 85.029198 176.0 88.2995 103.0 89.024101 793.0 91.912598 251.0 101.0243 666.0 111.544701 109.0 116.326698 114.0 117.946701 105.0 125.494102 109.0 131.034698 277.0 146.798996 134.0 158.6763 111.0 161.045593 224.0 190.123901 116.0 193.914001 118.0 215.002106 122.0 230.946503 119.0 235.983002 149.0 263.149689 999.0 311.209808 119.0 386.986908 137.0 395.192505 834.0 396.196289 202.0 430.223511 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341518 PEPMASS=1089.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 748.474 Da; putative annotation: Massbank:PR308620 Ginsenoside Rg5; putative formula: C42H68O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341518 SCANS=19979 73.0298 279.0 85.029503 97.0 85.445702 97.0 97.032402 152.0 99.012497 139.0 99.045197 674.0 99.195503 102.0 101.024803 503.0 113.0233 883.0 119.033401 79.0 123.006302 114.0 125.028603 313.0 126.028503 129.0 127.0411 241.0 130.083298 82.0 131.041702 121.0 143.041504 129.0 149.045593 95.0 159.032303 277.0 161.044006 743.0 166.014999 89.0 179.054794 999.0 221.063599 215.0 228.907593 78.0 245.062607 106.0 263.071808 272.0 292.980591 72.0 323.100708 347.0 333.241211 75.0 338.118713 86.0 353.005005 93.0 363.856903 82.0 376.8862 80.0 405.123291 68.0 477.321198 146.0 478.885193 102.0 516.834473 75.0 612.826782 86.0 637.426025 67.0 777.454224 87.0 799.453979 68.0 800.460327 79.0 943.486572 672.0 944.506287 354.0 961.495972 190.0 1043.46521 116.0 1043.536255 577.0 1043.64624 143.0 1044.555786 616.0 1062.041382 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341519 PEPMASS=469.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 320.1843 Da; putative annotation: N/A; putative formula: C16H32O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096831_n:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341519 SCANS=19980 57.033401 109.0 57.2813 79.0 59.012501 474.0 63.158699 88.0 63.285 76.0 71.012398 212.0 73.458397 86.0 85.028297 166.0 89.023201 157.0 89.610901 97.0 90.661201 99.0 97.028297 148.0 99.043602 123.0 101.023003 290.0 111.043503 103.0 111.080399 271.0 113.022903 153.0 125.058899 116.0 125.658401 91.0 131.033905 450.0 147.1362 99.0 155.070297 405.0 161.044693 215.0 190.769104 125.0 205.515198 98.0 291.181702 999.0 382.198486 110.0 411.871796 102.0 423.226196 369.0 469.248688 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341520 PEPMASS=371.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341520 SCANS=19981 51.5131 43.0 52.032299 46.0 53.0774 39.0 59.013401 213.0 65.858101 42.0 69.753197 45.0 71.013603 101.0 89.0243 450.0 101.024101 62.0 103.040001 111.0 119.034897 60.0 124.086304 58.0 145.050797 107.0 161.046005 99.0 163.061096 552.0 180.739899 60.0 222.1008 54.0 325.114014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341521 PEPMASS=244.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminopropyl(2-phenylethyl)phosphinic acid (delta mass: 17.9774 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341521 SCANS=19982 59.0144 508.0 80.916901 999.0 87.008301 380.0 122.060097 112.0 126.037697 190.0 153.065399 168.0 154.070297 547.0 184.110306 138.0 226.095901 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341522 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 314.2095 Da; putative annotation: N/A; putative formula: C17H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:10930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341522 SCANS=19983 50.094898 183.0 50.728298 227.0 50.7994 197.0 50.8806 213.0 59.0131 553.0 60.5518 180.0 61.987598 794.0 71.013199 999.0 74.752098 220.0 78.958504 798.0 79.2379 222.0 87.0084 262.0 89.023903 904.0 91.912498 382.0 91.914902 396.0 101.024101 904.0 102.948601 283.0 107.190102 250.0 112.985298 427.0 113.0242 463.0 131.034698 313.0 133.029907 268.0 161.045105 440.0 173.113693 248.0 174.956497 534.0 176.225098 260.0 178.750198 242.0 190.928696 540.0 196.654907 282.0 214.706802 220.0 215.1689 227.0 219.829895 247.0 226.372894 283.0 241.774307 273.0 283.962189 297.0 300.028687 290.0 311.130188 376.0 325.200989 310.0 343.213013 554.0 370.113586 292.0 417.248413 732.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341523 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 132.0431 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341523 SCANS=19984 57.025398 130.0 57.084202 117.0 59.012798 719.0 59.694901 140.0 70.305199 134.0 71.012802 338.0 89.0233 862.0 93.408997 130.0 101.023102 258.0 113.0233 182.0 115.002403 202.0 128.0345 999.0 131.034103 280.0 132.029205 218.0 134.393097 143.0 150.9655 131.0 170.477097 133.0 208.109406 136.0 209.093399 164.0 226.119598 304.0 235.082901 668.0 253.093903 250.0 271.911896 141.0 321.191803 196.0 339.203888 208.0 340.188293 288.0 357.216888 632.0 358.201904 166.0 367.122986 482.0 385.134705 435.0 390.44931 158.0 429.198212 233.0 473.227905 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341524 PEPMASS=535.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 342.2562 Da; putative annotation: N/A; putative formula: C16H34N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_X:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341524 SCANS=19985 56.877602 35.0 59.013401 728.0 71.013496 418.0 73.0289 157.0 75.0084 80.0 79.219299 32.0 83.013298 37.0 83.049797 64.0 85.029099 210.0 87.981003 34.0 89.0243 275.0 91.930099 37.0 95.013702 64.0 97.029198 33.0 101.0243 290.0 111.045097 40.0 113.024597 999.0 113.061203 340.0 119.034897 172.0 135.117996 42.0 140.526199 36.0 142.462296 31.0 143.035202 44.0 146.9879 41.0 161.045502 73.0 173.896194 37.0 214.825897 33.0 215.180801 78.0 229.196503 78.0 264.030304 39.0 283.24231 361.0 305.228699 159.0 309.223511 176.0 323.238892 207.0 327.232605 812.0 328.2388 63.0 341.246704 325.0 351.234406 76.0 369.242706 324.0 381.247101 46.0 399.257904 43.0 414.99881 38.0 522.604919 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341525 PEPMASS=752.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 493.4864 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:16543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341525 SCANS=19986 78.957802 999.0 96.968399 257.0 110.974899 25.0 241.011703 521.0 259.022614 214.0 350.235992 52.0 572.44458 16.0 590.457275 61.0 618.476685 82.0 752.508972 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341526 PEPMASS=342.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 191.0517 Da; putative annotation: N/A; putative formula: C9H9N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341526 SCANS=19987 61.9888 999.0 65.994102 193.0 71.015198 334.0 72.018997 606.0 87.007202 148.0 89.024399 973.0 101.033096 399.0 107.022003 164.0 110.040298 83.0 113.0214 422.0 131.038895 91.0 133.041107 274.0 148.042206 193.0 148.058395 289.0 152.052902 196.0 157.043106 199.0 164.045807 508.0 215.912704 117.0 342.183105 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341527 PEPMASS=522.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 343.271 Da; putative annotation: N/A; putative formula: CH25N23O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096977_n:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341527 SCANS=19988 54.582298 303.0 59.012299 670.0 59.388 272.0 71.012299 961.0 85.028297 499.0 89.022697 668.0 98.733101 370.0 101.023003 999.0 107.584198 377.0 113.023102 823.0 122.765404 406.0 152.995102 712.0 161.044998 711.0 288.266998 353.0 453.318298 450.0 476.32251 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341528 PEPMASS=442.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 293.148 Da; putative annotation: N/A; putative formula: C15H24N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D154_NEG:scan:2725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341528 SCANS=19989 52.090401 165.0 55.190399 153.0 63.727402 177.0 67.095596 146.0 71.013199 456.0 89.023903 856.0 101.023499 505.0 113.023697 357.0 118.341003 179.0 119.033997 486.0 131.034195 230.0 149.044495 181.0 158.117706 342.0 173.473007 377.0 179.055206 999.0 180.065094 356.0 187.210495 176.0 202.048004 356.0 233.820496 176.0 262.067993 290.0 280.236511 197.0 318.626495 232.0 427.013611 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341529 PEPMASS=347.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Ritodrine (delta mass: 61.0018 Da; putative annotation: N/A; putative formula: CH3NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_3-neg:scan:3042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341529 SCANS=19990 100.951797 35.0 116.8974 170.0 117.917099 42.0 140.890594 14.0 158.930801 17.0 171.1306 11.0 205.914902 14.0 206.925903 14.0 212.069901 11.0 212.988297 16.0 213.944199 13.0 248.300003 60.0 249.262894 36.0 250.213699 259.0 250.965302 24.0 258.292511 12.0 259.264313 29.0 260.214813 31.0 273.019196 16.0 277.059692 19.0 281.126892 11.0 284.252899 34.0 285.128815 411.0 286.141205 999.0 287.070801 12.0 287.965698 17.0 289.274994 15.0 301.657501 12.0 303.429413 42.0 304.163208 147.0 316.01889 13.0 317.239105 10.0 319.150391 26.0 325.798187 24.0 326.524597 11.0 327.496399 17.0 328.272308 34.0 329.1474 118.0 330.13559 265.0 330.955597 31.0 333.517395 38.0 347.066711 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341530 PEPMASS=631.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 290.1684 Da; putative annotation: N/A; putative formula: C14H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341530 SCANS=19991 89.023201 407.0 93.033096 55.0 95.012604 91.0 99.007599 200.0 101.023201 999.0 102.026299 66.0 111.007599 197.0 112.984497 139.0 113.0233 800.0 116.927299 68.0 119.033798 232.0 125.0233 143.0 129.018204 294.0 131.033798 383.0 137.023499 112.0 139.002899 77.0 143.033798 171.0 147.028595 61.0 149.044601 130.0 159.029007 56.0 161.044601 478.0 167.033798 210.0 173.044296 59.0 175.039307 65.0 179.055405 149.0 191.018707 137.0 193.049698 157.0 197.044998 165.0 198.048294 56.0 209.029404 238.0 221.065994 214.0 233.066696 53.0 235.081802 60.0 269.045807 183.0 270.048096 49.0 274.997711 76.0 277.014099 50.0 289.165497 312.0 290.168915 114.0 299.055908 57.0 315.073395 87.0 317.009399 68.0 358.941711 54.0 383.008209 289.0 384.011688 57.0 421.208313 490.0 422.211304 188.0 423.213104 75.0 583.259583 82.0 584.264587 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341531 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2C_neg:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341531 SCANS=19992 57.033401 22.0 59.012798 15.0 92.995003 17.0 98.963501 16.0 104.994698 18.0 107.049202 16.0 109.028603 16.0 109.0644 17.0 116.994598 37.0 121.064697 16.0 123.044502 19.0 135.080399 26.0 137.060196 22.0 137.095993 23.0 149.0233 59.0 149.096298 19.0 151.075897 24.0 151.112106 39.0 153.091202 16.0 154.991699 134.0 162.067902 862.0 163.071396 124.0 177.054596 21.0 177.091507 224.0 177.128006 60.0 178.095093 33.0 179.033493 14.0 179.050903 15.0 179.070404 31.0 179.107407 112.0 179.143494 52.0 182.987 74.0 191.034897 94.0 192.928101 20.0 192.989395 20.0 193.013901 50.0 193.087601 17.0 202.993393 23.0 206.022797 415.0 206.057907 999.0 207.027298 45.0 207.061707 150.0 208.064102 16.0 218.662704 33.0 220.983795 67.0 221.008102 79.0 221.045197 153.0 221.081696 231.0 221.118393 255.0 221.154495 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341532 PEPMASS=218.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 49.9131 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341532 SCANS=19993 99.926003 59.0 116.928703 20.0 136.0168 283.0 150.942993 17.0 151.040298 999.0 154.947693 354.0 172.958206 593.0 174.864197 97.0 189.851395 65.0 201.849396 34.0 218.852203 45.0 218.950302 21.0 218.9608 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341533 PEPMASS=315.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 226.1218 Da; putative annotation: N/A; putative formula: C13H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:2460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341533 SCANS=19994 57.033501 81.0 59.012798 650.0 60.376099 39.0 79.736 39.0 79.956497 76.0 80.964104 109.0 87.007698 137.0 89.023399 999.0 96.959297 88.0 101.023598 45.0 103.860397 49.0 111.080704 56.0 124.075699 211.0 125.096497 108.0 137.097107 54.0 140.186401 44.0 156.041199 40.0 163.966995 43.0 167.1436 47.0 168.065506 253.0 169.123703 225.0 169.138 56.0 199.564407 42.0 209.153595 101.0 213.112701 138.0 225.060699 86.0 227.039093 54.0 227.071106 99.0 227.107697 79.0 227.165604 179.0 243.117203 52.0 256.067688 56.0 271.064209 102.0 271.099213 119.0 271.155914 82.0 297.133698 95.0 315.053009 81.0 315.091797 131.0 315.143494 978.0 315.183197 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341534 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 66.0831 Da; putative annotation: N/A; putative formula: C6H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341534 SCANS=19995 55.986698 21.0 57.033501 35.0 59.012798 536.0 67.613197 22.0 71.012802 277.0 71.049103 86.0 73.028503 211.0 75.627403 18.0 83.049004 133.0 85.028198 30.0 85.064903 29.0 92.994904 109.0 95.106201 20.0 97.028397 91.0 99.044197 37.0 101.059799 352.0 111.080299 46.0 113.0961 33.0 115.039101 47.0 139.112106 74.0 142.991501 55.0 145.049805 222.0 167.106201 24.0 167.143295 52.0 183.138596 27.0 185.059601 54.0 185.097 27.0 185.117096 40.0 197.952103 22.0 208.983902 37.0 211.133606 272.0 221.739502 39.0 221.763 42.0 228.989899 50.0 229.085999 43.0 229.107193 37.0 229.144302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341535 PEPMASS=912.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 743.5484 Da; putative annotation: N/A; putative formula: C40H77N3O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_73:scan:29463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341535 SCANS=19996 151.042099 775.0 246.110504 760.0 554.354797 388.0 866.593201 440.0 866.5979 306.0 866.5979 999.0 866.752319 291.0 867.510193 544.0 867.599121 634.0 867.875183 529.0 878.532593 380.0 912.574219 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341536 PEPMASS=913.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 744.5564 Da; putative annotation: N/A; putative formula: C47H68N8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank01:scan:26635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341536 SCANS=19997 151.038193 451.0 410.62851 46.0 867.500793 316.0 867.514771 511.0 867.580322 395.0 867.589722 218.0 867.589722 441.0 867.594421 242.0 867.598999 432.0 867.603699 112.0 867.603699 269.0 867.613098 999.0 868.525879 51.0 868.59137 348.0 868.60553 386.0 868.731873 330.0 869.205017 60.0 870.507629 107.0 873.31311 130.0 878.523193 246.0 913.543884 488.0 913.889709 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341537 PEPMASS=409.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 65.9871 Da; putative annotation: N/A; putative formula: C2H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:9207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341537 SCANS=19998 79.9571 42.0 160.840393 59.0 255.075607 300.0 269.081787 231.0 299.157715 162.0 307.109497 164.0 319.165985 84.0 337.121307 431.0 343.117706 999.0 373.208405 272.0 409.168488 285.0 409.196503 569.0 409.234802 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341538 PEPMASS=403.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Nitrophenyl)-1H-indole (delta mass: 166.0729 Da; putative annotation: N/A; putative formula: C8H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:8069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341538 SCANS=19999 136.052002 45.0 151.0392 23.0 160.0522 14.0 173.531601 25.0 173.550598 33.0 176.046799 141.0 177.050995 11.0 179.070099 32.0 191.070404 999.0 191.088394 16.0 192.073502 59.0 207.065308 253.0 208.069107 15.0 209.044403 60.0 209.080902 164.0 219.065308 207.0 220.068497 13.0 223.060196 187.0 237.075897 154.0 251.0923 11.0 267.086487 12.0 327.122711 50.0 329.138489 19.0 345.133087 20.0 355.117493 98.0 356.121399 11.0 373.128296 131.0 385.127899 16.0 388.093811 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341539 PEPMASS=180.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.9111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341539 SCANS=20000 55.0173 15.0 57.033001 23.0 58.004299 11.0 59.012199 431.0 71.012299 620.0 72.9916 24.0 73.027901 124.0 78.957497 16.0 83.012299 46.0 85.027901 140.0 87.007202 24.0 89.022903 632.0 92.992302 339.0 97.027901 38.0 101.022903 833.0 103.038597 13.0 112.9842 267.0 113.023003 101.0 115.038597 30.0 119.0336 130.0 131.033707 74.0 136.930801 11.0 136.982407 999.0 143.033905 12.0 149.044296 31.0 152.916306 40.0 161.044693 14.0 163.060104 236.0 179.055206 12.0 180.911896 14.0 180.972702 166.0 180.988907 57.0 181.070908 975.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341540 PEPMASS=425.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 219.9959 Da; putative annotation: N/A; putative formula: C7H9O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341540 SCANS=20001 50.173302 30.0 50.9021 36.0 74.763199 38.0 96.153702 38.0 119.557297 38.0 134.857895 46.0 158.399307 43.0 190.026398 111.0 191.031494 37.0 205.050003 999.0 231.0289 47.0 274.048004 74.0 281.072998 44.0 289.071014 238.0 326.00351 93.0 341.025513 95.0 391.965515 56.0 410.022797 58.0 425.047607 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341541 PEPMASS=272.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9023 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF85_NEG:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341541 SCANS=20002 52.638802 11.0 59.172199 11.0 61.257999 11.0 66.181 13.0 79.956596 27.0 80.916298 422.0 84.694397 14.0 95.228302 12.0 96.959396 59.0 115.166496 11.0 122.153297 13.0 127.000397 19.0 127.363998 12.0 134.036606 536.0 148.354797 13.0 149.059998 191.0 156.065796 60.0 173.461594 13.0 176.427002 12.0 178.026306 363.0 193.049698 999.0 219.572998 15.0 273.006409 92.0 273.105896 21.0 273.17099 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341542 PEPMASS=373.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 32.0319 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4a-B-CC:scan:6280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341542 SCANS=20003 59.012402 345.0 71.012199 221.0 72.087898 138.0 72.991699 143.0 82.8806 146.0 85.028 210.0 86.651901 137.0 87.645897 156.0 89.022797 386.0 92.109596 405.0 94.518501 134.0 96.958603 534.0 101.023201 378.0 115.105003 153.0 119.033302 242.0 121.448601 179.0 132.0439 612.0 135.389008 146.0 137.561295 166.0 152.070694 878.0 168.531204 175.0 191.016296 162.0 203.011505 145.0 208.061295 232.0 209.030807 189.0 211.033997 214.0 257.47049 156.0 259.014587 360.0 266.366211 165.0 269.133087 168.0 277.512512 142.0 293.127808 183.0 297.125702 465.0 333.274689 164.0 341.116486 999.0 373.083588 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341543 PEPMASS=270.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 123.9448 Da; putative annotation: N/A; putative formula: C5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0031_MX746106_negBA_57-057:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341543 SCANS=20004 79.956703 107.0 80.964302 16.0 116.932701 12.0 131.035004 26.0 144.044006 138.0 145.619095 19.0 146.060104 999.0 190.049103 25.0 226.016693 466.0 270.002899 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341544 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 148.9282 Da; putative annotation: N/A; putative formula: CN3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341544 SCANS=20005 57.033199 70.0 59.012501 507.0 61.9869 96.0 68.994102 44.0 71.012299 162.0 72.991501 90.0 73.028 251.0 75.007301 185.0 83.012199 40.0 85.028 254.0 87.0075 94.0 87.043701 58.0 89.022903 107.0 92.994301 52.0 95.012398 49.0 98.023201 43.0 99.007599 102.0 99.0438 49.0 101.022903 106.0 113.022903 207.0 116.033997 52.0 119.033401 242.0 125.023201 44.0 128.033905 999.0 129.017807 42.0 131.034103 44.0 133.049194 193.0 139.0392 38.0 141.015503 98.0 141.065399 47.0 145.049393 132.0 146.044998 74.0 148.061401 106.0 150.015594 50.0 158.045197 103.0 161.023102 45.0 161.044296 171.0 163.060196 579.0 176.001297 47.0 185.056396 67.0 188.055496 37.0 191.054504 41.0 204.989304 46.0 214.9133 40.0 216.989502 79.0 228.989304 45.0 240.989395 45.0 242.986404 38.0 266.987701 51.0 278.987915 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341545 PEPMASS=342.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 149.0476 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341545 SCANS=20006 53.8526 78.0 59.012402 550.0 59.589699 84.0 61.9254 116.0 67.605103 90.0 71.012299 352.0 72.991898 160.0 73.028 88.0 75.007401 211.0 85.027901 633.0 87.007301 142.0 95.012497 93.0 99.007301 257.0 113.023003 374.0 117.636002 84.0 123.0438 119.0 124.0392 261.0 125.675697 110.0 145.992798 105.0 148.348099 90.0 148.822296 88.0 165.041702 104.0 165.054596 384.0 166.047699 999.0 197.110596 96.0 204.281998 102.0 254.264694 94.0 262.0802 143.0 262.107605 288.0 304.083801 131.0 342.078796 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341546 PEPMASS=313.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A3:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341546 SCANS=20007 50.291801 12.0 50.808701 14.0 52.9356 12.0 53.535301 11.0 55.6017 10.0 62.989601 12.0 75.008202 19.0 93.034401 36.0 103.965302 14.0 107.050003 22.0 107.786499 15.0 125.097298 28.0 135.045197 999.0 137.024399 112.0 146.037292 52.0 153.129501 16.0 174.068695 26.0 177.091904 18.0 239.379303 17.0 269.211487 34.0 295.133698 245.0 295.188995 23.0 313.109802 28.0 313.144196 445.0 313.203308 72.0 313.239014 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341547 PEPMASS=255.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lusianthridin (delta mass: 14.028 Da; putative annotation: N/A; putative formula: H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B6:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341547 SCANS=20008 184.0737 26.0 197.085205 22.0 198.089005 122.0 201.8358 45.0 211.936005 18.0 212.055496 45.0 212.110504 38.0 213.065308 24.0 213.112396 380.0 214.070099 31.0 219.846405 999.0 225.067596 55.0 226.071899 357.0 227.079102 419.0 228.085999 60.0 228.1241 42.0 240.089996 62.0 241.095093 586.0 255.110794 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341548 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 99.0203 Da; putative annotation: N/A; putative formula: C6HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run972:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341548 SCANS=20009 59.013699 999.0 60.017101 145.0 61.018002 199.0 71.013802 332.0 72.017303 47.0 73.018097 64.0 83.014 32.0 85.029503 104.0 89.024399 316.0 90.027702 79.0 91.028702 107.0 95.014 70.0 95.050301 41.0 101.024399 219.0 102.027802 52.0 103.028801 71.0 113.024498 135.0 115.028801 60.0 119.035103 174.0 120.038399 48.0 121.039299 77.0 141.055801 93.0 159.066498 69.0 173.502808 57.0 186.622803 27.0 202.078796 992.0 202.095901 209.0 202.100494 137.0 202.107697 77.0 308.716888 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341549 PEPMASS=858.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 599.5047 Da; putative annotation: N/A; putative formula: C35H70NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:14174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341549 SCANS=20010 78.9589 999.0 78.966904 26.0 85.555801 15.0 92.239403 16.0 96.969597 55.0 117.872101 17.0 145.968903 19.0 152.996307 126.0 168.027298 24.0 168.043701 724.0 169.047104 59.0 178.280396 43.0 223.002396 35.0 224.007004 19.0 241.013504 279.0 242.016495 31.0 255.234802 258.0 255.261795 27.0 256.238098 136.0 259.023804 23.0 283.266693 135.0 284.270203 119.0 285.273804 36.0 303.235901 165.0 304.239807 104.0 305.251099 292.0 306.254913 304.0 306.289886 26.0 307.257599 130.0 391.228394 27.0 392.234192 32.0 414.517609 16.0 553.282104 22.0 554.291321 28.0 798.667175 180.0 858.536377 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341550 PEPMASS=800.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 631.4188 Da; putative annotation: N/A; putative formula: C35H57N3O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P81:scan:4908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341550 SCANS=20011 104.424797 97.0 128.654404 97.0 151.041107 999.0 216.796295 97.0 480.416687 97.0 484.944489 97.0 520.959778 97.0 564.967896 97.0 590.568298 97.0 722.45459 460.0 740.439392 421.0 740.456726 352.0 740.460999 500.0 741.382324 500.0 754.449524 607.0 754.480103 431.0 755.401306 586.0 755.479919 607.0 755.536682 431.0 765.418091 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341551 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341551 SCANS=20012 57.033501 564.0 59.012798 840.0 71.012802 222.0 72.991997 333.0 73.028397 461.0 75.007599 146.0 83.049202 121.0 85.028297 229.0 87.007599 988.0 87.044197 347.0 89.023201 110.0 97.064796 360.0 99.0438 186.0 101.023399 210.0 109.064796 132.0 111.080299 122.0 113.023399 118.0 113.059601 239.0 115.038696 136.0 115.075401 102.0 123.080399 130.0 125.059998 176.0 125.096001 163.0 127.038902 162.0 127.075897 116.0 129.054703 102.0 137.060104 113.0 139.075104 145.0 143.070602 207.0 149.060104 247.0 149.095901 101.0 155.070404 143.0 156.995407 101.0 167.106995 307.0 171.102493 335.0 199.096603 145.0 200.966003 147.0 200.986099 154.0 211.097107 345.0 211.133606 130.0 213.076706 174.0 213.112396 163.0 215.091797 742.0 229.108902 215.0 229.1436 107.0 255.087006 243.0 255.123199 128.0 273.008789 203.0 273.0979 733.0 273.134003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341552 PEPMASS=470.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 282.1118 Da; putative annotation: N/A; putative formula: C15H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_GE6_01_8229:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341552 SCANS=20013 142.028702 313.0 144.042603 999.0 162.053696 612.0 188.028397 764.0 190.054398 396.0 333.194214 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341553 PEPMASS=973.739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 632.6297 Da; putative annotation: N/A; putative formula: C36H76N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341553 SCANS=20014 83.012604 75.0 85.028297 190.0 85.542198 65.0 87.007599 135.0 89.023598 999.0 95.012497 155.0 97.028702 134.0 101.023399 986.0 109.496597 57.0 113.023499 769.0 114.026802 75.0 119.033699 293.0 131.033905 112.0 143.033295 138.0 150.748398 68.0 161.044907 154.0 177.550903 76.0 179.055206 224.0 195.5224 65.0 219.292099 63.0 221.065201 116.0 242.610397 63.0 279.033508 64.0 305.017487 88.0 305.054291 126.0 649.632874 225.0 699.963928 85.0 932.405579 71.0 948.236084 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341554 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 186.1255 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341554 SCANS=20015 55.953201 51.0 57.033199 59.0 59.012501 285.0 61.208801 66.0 65.304398 43.0 69.033203 80.0 69.257797 107.0 69.261902 262.0 71.012398 301.0 72.991798 125.0 75.0075 308.0 85.028297 288.0 87.007896 59.0 92.4375 50.0 96.7771 120.0 99.007301 106.0 100.7882 48.0 111.007004 70.0 123.0439 68.0 129.017899 376.0 139.074905 226.0 151.002808 57.0 152.0103 118.0 152.927094 48.0 159.028702 124.0 165.054993 63.0 166.026505 51.0 167.033798 119.0 167.9021 60.0 177.039093 351.0 183.065094 244.0 185.117203 999.0 199.059097 57.0 204.676498 48.0 227.055206 154.0 319.118103 231.0 363.071594 77.0 363.110107 269.0 363.165588 847.0 363.23761 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341555 PEPMASS=519.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 260.0302 Da; putative annotation: N/A; putative formula: C10H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_20_metabolomics_neg:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341555 SCANS=20016 60.123699 21.0 66.954102 24.0 78.958 292.0 96.961502 30.0 96.968597 999.0 98.705498 24.0 137.613998 23.0 138.979004 80.0 142.897705 22.0 150.787506 21.0 168.990494 40.0 199.001099 38.0 259.022888 312.0 458.560089 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341556 PEPMASS=353.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 14.0258 Da; putative annotation: N/A; putative formula: H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341556 SCANS=20017 59.563499 23.0 73.028603 25.0 98.000198 28.0 134.695908 25.0 162.838806 47.0 222.563797 49.0 222.588303 48.0 228.989105 73.0 231.174698 155.0 233.190201 171.0 244.984695 49.0 248.996002 45.0 266.987091 47.0 277.151703 18.0 277.181091 999.0 277.207886 25.0 303.158112 59.0 321.170593 343.0 332.980804 67.0 353.160309 48.0 353.200195 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341557 PEPMASS=431.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 238.1933 Da; putative annotation: N/A; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:7416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341557 SCANS=20018 50.933998 185.0 53.033401 209.0 59.012501 618.0 61.240398 202.0 66.414299 224.0 70.051697 238.0 71.012497 540.0 72.5084 216.0 72.991798 592.0 75.0075 790.0 85.028099 999.0 87.007301 259.0 89.022903 283.0 91.806099 287.0 113.022903 624.0 122.148102 257.0 148.349503 293.0 151.304703 253.0 160.555298 269.0 183.937103 249.0 255.196899 488.0 431.229095 782.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341558 PEPMASS=261.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 68.0262 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341558 SCANS=20019 57.033298 314.0 59.012402 394.0 69.033203 625.0 70.008797 999.0 71.012497 417.0 72.991699 367.0 81.033203 397.0 83.012604 516.0 85.028099 297.0 95.012299 455.0 96.778702 265.0 96.959 350.0 97.028503 489.0 99.044296 374.0 102.990601 271.0 107.049004 298.0 109.027802 293.0 111.043297 402.0 113.023201 311.0 123.044601 299.0 124.961899 270.0 137.058701 378.0 140.011093 371.0 142.431396 274.0 155.0336 644.0 199.060593 316.0 217.069397 271.0 227.747696 270.0 243.051697 260.0 261.061401 937.0 261.097809 731.0 261.133789 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341559 PEPMASS=182.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 15.0179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5F:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341559 SCANS=20020 50.112 14.0 75.139099 16.0 75.219597 15.0 79.781898 16.0 81.034103 49.0 82.037498 69.0 82.116203 19.0 86.825104 15.0 101.660797 14.0 107.013702 136.0 107.894997 15.0 108.013199 23.0 108.016998 286.0 125.0243 25.0 126.027199 66.0 127.828003 16.0 140.701904 18.0 151.003601 107.0 152.000397 31.0 152.006805 367.0 154.949997 18.0 166.026993 115.0 167.022095 34.0 167.030304 999.0 173.456894 37.0 173.465897 33.0 182.053802 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341560 PEPMASS=329.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 118.951 Da; putative annotation: N/A; putative formula: C2H3NO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS1_neg:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341560 SCANS=20021 89.024498 78.0 95.015198 58.0 121.029999 79.0 122.0373 999.0 123.044701 191.0 125.025703 131.0 150.044098 110.0 161.045105 75.0 164.070999 90.0 165.057098 204.0 169.014404 132.0 192.104202 262.0 193.109299 86.0 280.981903 63.0 282.085297 226.0 285.098999 143.0 286.108093 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341561 PEPMASS=545.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 364.1 Da; putative annotation: N/A; putative formula: C27H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341561 SCANS=20022 51.6996 97.0 56.329102 87.0 59.012299 219.0 61.986801 172.0 67.017403 118.0 71.012299 399.0 72.710403 106.0 83.012199 359.0 85.027802 174.0 89.022697 272.0 91.7976 121.0 91.802299 133.0 95.012299 148.0 101.022697 335.0 111.007301 999.0 113.023003 135.0 115.038696 126.0 121.696999 116.0 131.033707 261.0 139.002396 885.0 143.033493 169.0 147.237305 113.0 163.059906 450.0 171.028305 468.0 181.361404 111.0 181.807999 124.0 230.035995 134.0 298.35791 127.0 349.599213 115.0 417.442505 109.0 534.272278 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341562 PEPMASS=320.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alsterpaullone (delta mass: 27.9872 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_20:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341562 SCANS=20023 123.944397 37.0 124.995201 19.0 149.051895 11.0 150.042801 16.0 150.919296 13.0 166.031601 11.0 194.003906 20.0 194.964005 28.0 220.093903 15.0 247.147095 13.0 248.066803 104.0 274.076508 119.0 276.00351 62.0 291.044189 62.0 292.078613 999.0 302.083801 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341563 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 324.121 Da; putative annotation: N/A; putative formula: C16H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C8:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341563 SCANS=20024 59.0131 346.0 62.101898 150.0 65.001404 147.0 67.370102 157.0 71.0131 271.0 85.007301 443.0 89.0242 733.0 90.670799 165.0 90.800499 177.0 112.120201 159.0 116.311401 183.0 125.097801 170.0 128.769196 188.0 130.295303 180.0 149.045395 367.0 161.061005 999.0 167.035706 204.0 169.0867 409.0 186.600998 176.0 187.097107 166.0 364.129089 222.0 371.818512 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341564 PEPMASS=671.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 478.1703 Da; putative annotation: N/A; putative formula: C22H38O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341564 SCANS=20025 55.652302 195.0 59.012901 245.0 64.614899 180.0 71.013 358.0 72.9925 284.0 78.917999 647.0 80.915802 631.0 85.028503 457.0 87.007896 999.0 97.028999 213.0 109.429001 186.0 113.023697 640.0 127.039299 248.0 141.577499 156.0 175.024002 269.0 190.973007 194.0 303.132111 331.0 303.165497 402.0 347.532806 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341565 PEPMASS=499.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 338.1497 Da; putative annotation: N/A; putative formula: C14H27O7P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097179_n:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341565 SCANS=20026 50.396198 202.0 57.032902 214.0 59.012299 999.0 63.985901 205.0 71.012398 920.0 72.062698 225.0 72.830597 230.0 73.028198 498.0 75.5868 225.0 83.048798 246.0 84.112 236.0 85.028198 484.0 87.043602 406.0 89.022797 287.0 97.028397 365.0 99.006897 312.0 99.043198 281.0 101.022903 917.0 101.173203 240.0 104.203003 226.0 105.156502 281.0 111.044197 246.0 113.023003 758.0 114.942497 263.0 115.038399 360.0 116.579399 227.0 118.439003 262.0 123.0439 295.0 125.059097 304.0 140.801605 279.0 144.931305 259.0 151.0392 291.0 153.091095 544.0 161.045303 606.0 169.121902 267.0 193.086395 553.0 195.066498 272.0 197.044693 741.0 252.548203 264.0 296.725708 254.0 310.444611 258.0 321.191803 964.0 463.223297 387.0 499.188904 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341566 PEPMASS=285.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 92.0261 Da; putative annotation: HYDROQUINONE; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC3_2:scan:3723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341566 SCANS=20027 52.6548 16.0 53.129398 18.0 55.0186 32.0 57.034401 29.0 58.626099 20.0 59.013699 197.0 71.014 173.0 72.993301 36.0 75.009102 96.0 81.035103 25.0 85.030098 155.0 87.009499 64.0 89.025299 33.0 95.014801 35.0 99.009804 65.0 99.967201 24.0 108.023003 999.0 108.030502 41.0 109.030899 527.0 113.026299 125.0 123.010201 31.0 175.026199 44.0 240.009003 25.0 285.061615 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341567 PEPMASS=629.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 152.0107 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:8582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341567 SCANS=20028 59.013199 17.0 71.013199 16.0 83.049797 82.0 89.024101 22.0 109.029404 24.0 113.0243 13.0 121.029404 105.0 123.008598 23.0 124.016197 15.0 125.0243 211.0 145.029404 13.0 147.044998 31.0 151.003494 40.0 163.039993 12.0 167.034897 21.0 168.006195 42.0 169.014099 999.0 170.017502 76.0 179.071198 24.0 183.029694 15.0 193.013702 28.0 205.086807 242.0 206.090195 22.0 211.024704 153.0 212.027802 12.0 223.024704 14.0 241.035095 63.0 271.046112 11.0 301.056305 290.0 302.059601 34.0 313.056488 16.0 327.123688 140.0 328.127197 29.0 465.066711 14.0 629.187012 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341568 PEPMASS=369.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 176.0496 Da; putative annotation: Methyl caffeate CollisionEnergy:102040; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:9029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341568 SCANS=20029 59.0135 90.0 71.013603 52.0 85.029297 100.0 99.008698 47.0 100.933403 25.0 113.0243 162.0 113.992401 20.0 134.037201 69.0 161.024704 49.0 173.884094 27.0 175.862198 50.0 193.051102 999.0 252.805496 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341569 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 162.0542 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341569 SCANS=20030 59.181801 281.0 59.553398 275.0 71.013 388.0 73.028503 420.0 86.399002 306.0 101.023399 620.0 108.073799 284.0 113.023804 984.0 114.419998 358.0 131.034302 355.0 146.025299 346.0 151.800201 306.0 161.045197 999.0 179.057007 396.0 272.281799 322.0 440.78479 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341570 PEPMASS=286.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 93.947 Da; putative annotation: N/A; putative formula: CH3O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:3999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341570 SCANS=20031 59.013199 273.0 71.014603 200.0 72.997101 203.0 85.033501 541.0 87.0121 442.0 99.012398 354.0 110.942596 999.0 113.029198 375.0 117.0252 385.0 135.047501 276.0 175.030807 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341571 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 116.0632 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341571 SCANS=20032 57.0336 289.0 59.012901 826.0 69.033798 213.0 71.013 455.0 72.992401 859.0 73.028603 671.0 75.008003 584.0 81.033798 272.0 83.012901 226.0 83.049301 298.0 85.028702 892.0 87.007698 878.0 87.043999 325.0 88.151199 215.0 95.0495 389.0 97.028503 597.0 99.007401 279.0 99.044403 415.0 101.023399 452.0 107.0495 287.0 109.0289 291.0 111.044502 335.0 113.023598 475.0 115.039398 291.0 123.044601 340.0 125.060097 408.0 129.018097 232.0 133.065094 267.0 137.060303 522.0 141.055695 293.0 149.060501 217.0 151.039505 335.0 151.075699 345.0 153.054901 243.0 153.090805 224.0 155.070206 232.0 160.842194 231.0 162.838699 476.0 165.055496 262.0 165.091995 210.0 179.071106 319.0 189.091507 271.0 191.071106 208.0 205.087296 477.0 207.102493 287.0 219.460495 510.0 219.487793 814.0 303.154297 268.0 421.153503 241.0 457.1716 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341572 PEPMASS=772.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 623.1969 Da; putative annotation: N/A; putative formula: C30H34N5O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341572 SCANS=20033 57.3507 364.0 60.347599 386.0 71.013 496.0 81.074799 404.0 85.934097 374.0 88.667801 353.0 89.023903 443.0 90.244598 362.0 101.023201 999.0 113.023201 578.0 128.034393 770.0 131.033798 581.0 221.129196 690.0 282.034698 481.0 306.188812 452.0 394.629303 424.0 472.128113 414.0 616.532471 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341573 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341573 SCANS=20034 59.0126 142.0 59.029301 95.0 69.637001 425.0 71.012398 155.0 89.023102 999.0 94.038002 86.0 99.924599 154.0 101.022598 129.0 115.000198 89.0 118.996002 81.0 208.238907 86.0 221.065002 122.0 224.947296 93.0 247.157501 85.0 267.388397 79.0 280.856689 88.0 285.360687 81.0 387.002014 197.0 391.804993 91.0 412.8255 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341574 PEPMASS=548.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 387.1742 Da; putative annotation: N/A; putative formula: C14H29NO11)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:6657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341574 SCANS=20035 55.018501 81.0 59.013199 74.0 59.013401 107.0 59.013599 96.0 69.034103 103.0 69.034401 135.0 69.034698 104.0 71.012703 106.0 71.013 340.0 71.013298 666.0 71.013496 999.0 71.013802 949.0 71.014099 595.0 71.014397 268.0 72.992897 85.0 73.028801 107.0 73.029099 183.0 73.029404 236.0 73.029602 183.0 73.0299 106.0 83.013199 96.0 83.013603 158.0 83.014 179.0 83.014297 123.0 85.028999 100.0 85.029404 155.0 85.029701 156.0 85.030098 100.0 87.008698 87.0 87.009102 70.0 97.028397 90.0 97.028801 187.0 97.029297 291.0 97.029701 290.0 97.030197 186.0 97.030602 89.0 101.022903 75.0 101.023399 234.0 101.023903 411.0 101.024399 550.0 101.024902 442.0 101.025299 262.0 101.025803 92.0 113.024002 84.0 113.024597 99.0 161.043701 126.0 161.044693 221.0 161.045593 295.0 161.0466 237.0 161.047607 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341575 PEPMASS=781.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 522.1833 Da; putative annotation: N/A; putative formula: C29H34N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341575 SCANS=20036 78.959503 101.0 96.957497 504.0 113.0205 86.0 143.025497 202.0 161.042694 403.0 170.334702 86.0 179.058807 101.0 183.0849 86.0 187.003906 86.0 193.034393 86.0 195.048904 202.0 199.009995 101.0 221.066605 101.0 241.007202 86.0 259.019287 504.0 271.029907 101.0 277.034393 202.0 283.478394 86.0 289.028015 101.0 292.976501 86.0 301.024506 101.0 319.052307 562.0 341.104614 202.0 361.060089 202.0 379.064209 687.0 421.094208 101.0 437.319611 86.0 437.71051 86.0 439.093597 999.0 441.674103 86.0 463.068512 101.0 469.088013 86.0 481.095703 202.0 485.736786 86.0 489.311493 86.0 499.115387 86.0 523.108215 101.0 541.132385 202.0 559.116211 202.0 562.230896 86.0 563.047729 86.0 601.150696 975.0 643.157227 403.0 659.122498 86.0 661.169922 303.0 674.969421 86.0 697.069092 86.0 721.17688 744.0 721.350586 86.0 781.348694 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341576 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-methylhirsutanonol (delta mass: 176.0315 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:9174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341576 SCANS=20037 51.3559 157.0 53.586498 131.0 59.013 259.0 59.693199 150.0 59.920502 144.0 60.3568 126.0 61.046501 136.0 65.9478 135.0 71.013 160.0 76.564499 156.0 81.859901 163.0 83.049599 332.0 85.017502 167.0 89.023903 837.0 89.936996 142.0 90.327003 143.0 91.912697 159.0 96.462097 145.0 109.029404 575.0 112.985497 735.0 121.029404 419.0 123.045097 197.0 144.064697 160.0 147.045197 431.0 169.013794 190.0 189.055405 214.0 205.086899 481.0 213.8237 168.0 219.101898 191.0 231.065704 230.0 247.026001 214.0 311.094299 210.0 326.115601 341.0 341.140411 529.0 372.07019 175.0 375.345886 203.0 383.400391 187.0 385.128815 999.0 386.133209 343.0 491.967407 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341577 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 330.1473 Da; putative annotation: N/A; putative formula: C12H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341577 SCANS=20038 57.033501 276.0 59.012798 512.0 69.033302 201.0 71.012802 256.0 72.992302 676.0 73.028503 818.0 75.007698 373.0 78.917801 196.0 81.033302 202.0 83.012703 260.0 83.049202 230.0 85.028702 394.0 87.0075 375.0 95.013 164.0 97.028397 569.0 99.007896 223.0 99.0438 221.0 101.023598 247.0 109.028503 199.0 109.064796 299.0 111.008003 238.0 111.044098 329.0 113.023003 243.0 115.038498 187.0 116.927299 183.0 119.048798 161.0 123.0439 408.0 125.023499 255.0 125.059998 272.0 128.053299 162.0 135.080399 169.0 137.059006 160.0 139.039001 320.0 141.055099 191.0 149.0961 167.0 151.038498 224.0 151.076202 164.0 153.055405 211.0 161.059906 191.0 177.054703 217.0 177.091904 172.0 179.070297 180.0 181.049103 168.0 220.070999 903.0 283.134399 233.0 287.130707 180.0 289.110504 165.0 329.140686 203.0 461.191315 169.0 523.19458 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341578 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341578 SCANS=20039 57.0336 818.0 59.012699 999.0 71.013298 524.0 72.992203 798.0 73.028503 462.0 75.0075 477.0 83.049202 549.0 85.028198 868.0 87.007599 695.0 95.049599 588.0 99.007202 442.0 99.044296 405.0 101.022301 359.0 107.049896 382.0 109.064499 510.0 111.043098 444.0 111.080101 635.0 121.064499 404.0 123.044502 337.0 125.059502 590.0 127.0383 358.0 135.080795 320.0 137.060303 542.0 137.095795 921.0 159.062195 311.0 163.076401 459.0 181.085007 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341579 PEPMASS=705.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 542.2226 Da; putative annotation: N/A; putative formula: C23H34N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341579 SCANS=20040 59.012901 800.0 60.943501 63.0 71.012802 217.0 73.028503 626.0 74.609497 68.0 75.805199 58.0 83.0131 91.0 83.958504 56.0 85.028503 490.0 89.023804 76.0 91.515099 60.0 101.023499 999.0 102.027802 67.0 103.0382 66.0 113.024101 56.0 115.0392 91.0 125.023598 128.0 127.039299 263.0 138.496002 65.0 145.049896 961.0 150.406006 69.0 181.750595 71.0 185.190094 63.0 187.0634 75.0 224.962997 71.0 278.30011 64.0 299.257904 67.0 495.210999 152.0 546.223328 76.0 676.227173 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341580 PEPMASS=262.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 117.4381 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341580 SCANS=20041 58.0285 17.0 74.0233 31.0 79.955803 22.0 84.043999 28.0 98.0233 14.0 101.070503 56.0 109.0392 92.0 116.926903 21.0 125.034203 49.0 126.054703 13.0 127.049896 362.0 128.033997 115.0 128.053299 28.0 128.106506 65.0 134.045593 31.0 135.029999 32.0 143.044998 16.0 145.060501 999.0 146.064606 44.0 155.0811 11.0 163.062805 75.0 178.086304 38.0 195.149994 37.0 196.098099 28.0 199.107697 14.0 214.912796 18.0 219.844604 20.0 233.095993 20.0 240.9104 11.0 255.135605 41.0 257.151215 42.0 258.921112 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341581 PEPMASS=334.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 141.8646 Da; putative annotation: N/A; putative formula: H-2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341581 SCANS=20042 56.9944 265.0 56.994801 478.0 56.995201 665.0 56.995602 563.0 56.996101 334.0 59.9841 280.0 59.984501 465.0 59.984901 568.0 59.985401 419.0 59.985802 232.0 71.0131 330.0 71.013603 422.0 71.014198 322.0 72.992203 375.0 72.992699 532.0 72.993301 460.0 72.993896 275.0 85.028603 226.0 85.029404 312.0 85.030098 257.0 103.022697 229.0 113.0233 361.0 113.024498 513.0 113.025597 443.0 113.026703 266.0 159.009293 438.0 159.0112 696.0 159.013107 717.0 159.014999 468.0 159.016907 232.0 188.934601 455.0 188.937103 783.0 188.939606 999.0 188.942001 757.0 188.944504 433.0 193.032104 292.0 193.034607 445.0 193.037201 427.0 193.039703 267.0 206.947403 330.0 206.950195 411.0 206.953094 307.0 294.89621 426.0 294.901001 674.0 294.905792 697.0 294.910614 457.0 294.915405 225.0 312.908691 262.0 312.91391 343.0 312.919189 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341582 PEPMASS=485.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Gln (delta mass: 225.0749 Da; putative annotation: N/A; putative formula: C9H11N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-5-455-4-R_IR02__023:scan:5394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341582 SCANS=20043 54.811501 17.0 56.367401 19.0 57.503899 17.0 76.593903 17.0 96.0075 238.0 113.034103 210.0 127.049896 133.0 128.033997 126.0 137.380096 22.0 137.971893 21.0 145.060593 51.0 170.282104 20.0 171.076401 93.0 206.056595 36.0 224.067307 187.0 242.077896 999.0 419.824097 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341583 PEPMASS=549.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 352.1886 Da; putative annotation: N/A; putative formula: C19H28O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D5:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341583 SCANS=20044 59.0131 51.0 61.4599 16.0 68.091003 17.0 71.013298 47.0 85.028999 28.0 89.024101 41.0 101.024597 27.0 113.024498 26.0 114.906799 17.0 121.029503 52.0 137.024307 42.0 137.096893 35.0 138.032501 40.0 151.079102 18.0 153.055405 161.0 174.609695 19.0 181.014801 47.0 182.0224 72.0 183.030106 59.0 196.037994 38.0 197.0457 999.0 211.0616 163.0 221.676407 18.0 224.033401 40.0 225.042603 36.0 239.056305 866.0 269.066895 159.0 285.062195 30.0 292.25 18.0 293.066193 18.0 299.077515 288.0 359.102905 25.0 373.874908 18.0 464.4729 18.0 549.233887 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341584 PEPMASS=275.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Glu (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341584 SCANS=20045 58.0294 174.0 59.013199 153.0 59.013401 232.0 59.013599 218.0 73.039902 229.0 73.040199 404.0 73.040497 542.0 73.040802 438.0 73.0411 258.0 74.023903 194.0 74.0242 372.0 74.024498 540.0 74.024803 475.0 74.025101 287.0 84.0448 178.0 84.045197 296.0 84.045601 345.0 84.045898 243.0 98.023903 230.0 98.024399 384.0 98.024902 453.0 98.025299 321.0 98.025803 171.0 102.054802 307.0 102.055298 640.0 102.055801 995.0 102.056297 999.0 102.056801 645.0 102.057297 312.0 115.086304 229.0 115.086899 440.0 115.087502 643.0 115.088097 578.0 115.088699 351.0 116.034698 263.0 116.035301 351.0 116.035896 277.0 116.036499 161.0 128.033798 260.0 128.0345 505.0 128.035095 749.0 128.035797 700.0 128.036499 437.0 128.037201 193.0 146.044693 259.0 146.045502 410.0 146.046402 424.0 146.047195 276.0 167.046097 185.0 167.047104 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341585 PEPMASS=515.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 340.2644 Da; putative annotation: N/A; putative formula: C19H37N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341585 SCANS=20046 53.877998 117.0 57.034401 126.0 59.013599 167.0 68.914597 96.0 71.438698 100.0 72.992996 150.0 75.0084 513.0 85.029297 496.0 87.0084 133.0 99.008797 116.0 100.933601 98.0 113.024101 392.0 137.073807 93.0 174.688202 117.0 213.084503 104.0 246.463196 102.0 310.445892 118.0 339.255493 325.0 515.294189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341586 PEPMASS=651.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 310.2142 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:11376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341586 SCANS=20047 53.360001 247.0 59.013 960.0 62.917099 239.0 69.6464 242.0 71.0131 811.0 71.844704 249.0 71.957703 212.0 77.118401 280.0 81.172203 237.0 81.755798 249.0 85.0289 270.0 89.023903 986.0 91.913696 415.0 95.050102 321.0 101.024101 838.0 103.492996 323.0 107.1521 245.0 108.384804 276.0 110.8461 274.0 110.920403 340.0 111.044998 272.0 112.609299 263.0 112.985298 364.0 113.0243 420.0 119.034798 421.0 122.846603 292.0 125.0243 766.0 145.706207 370.0 163.874802 278.0 169.014206 426.0 171.102295 467.0 171.943695 332.0 183.139099 460.0 184.850998 296.0 222.696396 278.0 250.687607 293.0 259.963715 301.0 327.217712 999.0 336.008301 349.0 567.00238 402.0 614.696472 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341587 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 506.4646 Da; putative annotation: N/A; putative formula: C25H54N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S067:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341587 SCANS=20048 101.0214 310.0 113.025803 522.0 131.031097 119.0 157.014206 65.0 175.022705 137.0 193.031998 216.0 193.040207 72.0 282.027496 174.0 370.827515 399.0 458.064514 999.0 476.07901 113.0 666.556885 268.0 667.146118 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341588 PEPMASS=637.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 144.0409 Da; putative annotation: N/A; putative formula: C10H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-29_NEG:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341588 SCANS=20049 265.147003 34.0 277.124207 15.0 295.131287 29.0 313.144196 175.0 315.15979 33.0 325.145691 12.0 457.184204 315.0 475.197601 999.0 476.203613 13.0 477.216095 35.0 517.208618 62.0 637.253723 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341589 PEPMASS=258.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341589 SCANS=20050 72.044403 21.0 74.023102 43.0 81.020203 22.0 82.028198 140.0 83.012398 68.0 98.023102 150.0 100.039001 34.0 109.039703 20.0 111.031502 20.0 113.599602 18.0 116.070099 67.0 122.117401 19.0 127.002602 55.0 127.013496 58.0 128.034195 20.0 130.085907 999.0 136.536896 21.0 140.070801 75.0 140.106995 21.0 142.122803 46.0 143.117599 45.0 152.070496 42.0 152.106903 214.0 153.967804 21.0 168.101898 138.0 177.730392 23.0 196.097107 225.0 212.092194 748.0 214.067596 18.0 214.107101 29.0 217.081802 20.0 240.087296 324.0 258.105499 68.0 258.135712 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341590 PEPMASS=431.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 90.0257 Da; putative annotation: N/A; putative formula: C2H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341590 SCANS=20051 55.0182 18.0 57.033798 22.0 58.005402 62.0 59.013199 873.0 71.013397 414.0 72.992599 87.0 73.029198 16.0 83.013496 48.0 85.029297 145.0 87.008598 31.0 89.0187 14.0 89.0242 271.0 95.013802 35.0 98.103203 10.0 98.612701 11.0 99.008598 18.0 101.024498 239.0 101.060699 20.0 113.024498 131.0 117.034599 24.0 119.035004 156.0 121.8815 11.0 125.871902 11.0 131.035202 14.0 132.022202 17.0 133.029495 521.0 134.037704 17.0 135.045197 149.0 143.035095 30.0 145.029404 43.0 149.045395 19.0 161.024506 999.0 161.043701 54.0 176.047699 19.0 179.035797 86.0 179.055603 73.0 194.058304 33.0 209.081406 100.0 269.174713 65.0 340.489807 12.0 388.884094 12.0 431.046997 16.0 431.134399 616.0 431.228394 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341591 PEPMASS=635.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 442.1751 Da; putative annotation: N/A; putative formula: C24H22N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_08_T10_NEG:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341591 SCANS=20052 59.013302 139.0 71.012199 168.0 71.012802 315.0 71.013397 454.0 71.013901 403.0 71.014503 248.0 72.991302 127.0 72.991898 267.0 72.9925 417.0 72.993103 422.0 72.993698 274.0 72.994301 134.0 85.027496 168.0 85.028297 348.0 85.028999 539.0 85.0298 537.0 85.030502 346.0 85.031303 168.0 95.013603 136.0 113.0215 292.0 113.022598 623.0 113.023804 977.0 113.024902 999.0 113.0261 653.0 113.027199 324.0 121.027199 157.0 121.028397 262.0 121.029701 308.0 121.030899 221.0 121.032204 121.0 127.050301 189.0 127.051598 213.0 127.053001 147.0 145.058395 309.0 145.060104 540.0 145.061798 715.0 145.0634 569.0 145.065094 336.0 175.023895 161.0 175.026093 156.0 193.028198 181.0 193.030701 457.0 193.033295 757.0 193.035797 884.0 193.038406 631.0 193.040894 346.0 263.097107 145.0 263.101105 231.0 263.105194 241.0 263.109192 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341592 PEPMASS=833.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 394.2754 Da; putative annotation: N/A; putative formula: C22H39N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:4019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341592 SCANS=20053 59.009899 12.0 59.012402 394.0 134.036194 48.0 135.044098 151.0 149.059799 474.0 175.039307 23.0 263.141296 14.0 274.097809 26.0 289.120605 732.0 290.123413 16.0 311.223907 12.0 315.23349 26.0 333.24469 70.0 377.233795 20.0 393.266205 999.0 409.260712 206.0 424.166595 10.0 439.188904 485.0 440.191803 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341593 PEPMASS=255.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_3:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341593 SCANS=20054 59.0135 268.0 83.052399 212.0 87.011497 271.0 111.047203 245.0 123.0495 773.0 137.028 680.0 139.035797 137.0 149.027893 142.0 151.040497 999.0 193.048706 323.0 255.052307 371.0 255.081406 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341594 PEPMASS=321.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 119.0315 Da; putative annotation: N/A; putative formula: C4H10NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_86LM_GW-11047-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run163:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341594 SCANS=20055 59.013699 149.0 60.678001 21.0 64.9608 21.0 65.6689 22.0 66.309097 21.0 71.013901 61.0 75.480797 20.0 83.0056 25.0 89.0243 138.0 101.024399 83.0 111.613998 21.0 113.024498 69.0 119.035301 61.0 141.055801 24.0 143.060699 25.0 143.071594 38.0 159.066803 53.0 160.069702 33.0 161.046005 55.0 161.071503 48.0 173.503098 47.0 176.835297 25.0 179.056503 53.0 192.464706 23.0 202.078796 999.0 202.089706 14.0 202.095795 250.0 202.100494 149.0 211.785706 25.0 262.708801 22.0 277.129303 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341595 PEPMASS=711.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 548.3112 Da; putative annotation: N/A; putative formula: C38H44OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341595 SCANS=20056 50.989498 36.0 57.033901 34.0 59.013 484.0 69.033897 41.0 71.013298 184.0 72.9925 33.0 73.0289 251.0 73.516502 27.0 76.020897 39.0 85.028999 184.0 86.000504 120.0 87.008202 286.0 87.044601 64.0 87.772499 39.0 89.024101 96.0 94.181503 41.0 101.0242 161.0 103.039902 85.0 115.039902 193.0 124.921204 35.0 127.039803 85.0 127.113197 51.0 131.034698 277.0 143.034897 364.0 145.050797 114.0 148.617401 41.0 151.149307 43.0 163.061096 222.0 169.123306 999.0 195.138901 134.0 205.071304 386.0 233.066895 108.0 247.082703 83.0 479.249298 731.0 675.395203 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341596 PEPMASS=809.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 615.5069 Da; putative annotation: N/A; putative formula: C35H69NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341596 SCANS=20057 54.061699 11.0 57.0336 11.0 59.0103 16.0 59.0131 316.0 59.015999 14.0 62.685398 13.0 69.033897 19.0 71.013199 231.0 72.044899 18.0 72.992401 17.0 73.0289 43.0 83.013199 18.0 85.028999 142.0 89.024101 167.0 94.798103 15.0 95.384903 14.0 97.029404 16.0 98.060898 28.0 101.0243 84.0 102.055702 22.0 109.029503 43.0 114.0569 21.0 140.070801 69.0 194.103195 290.0 227.178604 28.0 227.201508 583.0 240.233093 571.0 282.244507 38.0 294.24411 40.0 312.255005 15.0 326.270508 64.0 386.290497 51.0 404.301514 999.0 429.999115 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341597 PEPMASS=748.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 366.3495 Da; putative annotation: N/A; putative formula: C24H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:2709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341597 SCANS=20058 59.012402 999.0 63.604099 92.0 65.590302 94.0 71.012398 651.0 71.857903 101.0 74.668404 116.0 87.037102 116.0 87.390404 101.0 87.433998 101.0 89.022903 987.0 94.083702 112.0 101.023102 951.0 113.023102 541.0 115.038696 129.0 119.0336 447.0 126.733704 108.0 179.055496 119.0 183.575897 133.0 184.060898 249.0 232.571503 117.0 381.774292 135.0 383.350403 248.0 438.395386 373.0 702.480774 288.0 731.378113 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341598 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 196.1257 Da; putative annotation: N/A; putative formula: C15H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_081:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341598 SCANS=20059 57.033401 610.0 59.012699 999.0 69.033501 184.0 71.012901 176.0 72.991501 329.0 73.028397 326.0 80.963997 131.0 83.049202 191.0 85.028503 273.0 87.007401 427.0 87.0438 248.0 88.024902 151.0 95.049202 302.0 96.959099 278.0 97.028702 126.0 97.064796 190.0 99.044403 250.0 107.0485 155.0 109.063904 186.0 111.043602 259.0 113.022903 194.0 113.058601 143.0 116.926399 270.0 121.064301 154.0 123.079697 130.0 125.059097 259.0 126.903297 123.0 127.038696 145.0 129.145096 122.0 129.659607 119.0 135.080704 147.0 137.059097 175.0 137.095993 188.0 139.074905 134.0 149.096893 150.0 151.072006 121.0 165.088501 170.0 213.126602 225.0 283.161896 200.0 301.171112 156.0 345.194092 151.0 389.184692 126.0 433.153992 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341599 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341599 SCANS=20060 59.012402 389.0 60.454201 94.0 69.032997 138.0 71.012299 376.0 72.991699 596.0 73.028 260.0 75.007301 156.0 78.957703 129.0 81.032997 106.0 83.012299 212.0 85.028 297.0 87.007401 313.0 95.012802 140.0 96.953499 121.0 96.958801 859.0 97.028198 267.0 99.007301 197.0 99.043602 337.0 101.023102 294.0 109.028503 122.0 111.007698 208.0 111.0439 250.0 113.023102 240.0 113.059601 147.0 115.002403 114.0 115.038803 157.0 121.243103 99.0 123.044197 142.0 125.023201 374.0 127.038803 246.0 129.018204 180.0 133.012802 164.0 138.252502 114.0 139.038605 221.0 141.054001 117.0 143.033997 142.0 146.960297 217.0 147.029404 127.0 152.915802 104.0 157.012802 143.0 159.0289 201.0 167.0345 178.0 174.955002 363.0 181.0495 141.0 185.0448 323.0 201.039902 458.0 219.049301 134.0 243.032104 138.0 305.053986 270.0 305.088409 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341600 PEPMASS=272.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicloran (delta mass: 67.996 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201904_SW_2026_neg:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341600 SCANS=20061 59.040199 19.0 66.803802 22.0 66.872803 19.0 68.141899 18.0 70.556503 17.0 70.805397 19.0 71.000801 22.0 74.202797 22.0 74.333702 18.0 75.008499 245.0 75.757301 21.0 102.005699 18.0 105.889999 18.0 110.940598 35.0 130.943604 39.0 142.983704 32.0 146.960999 90.0 148.9767 23.0 158.9543 33.0 158.961105 390.0 160.966705 35.0 174.955902 89.0 176.971603 815.0 190.987396 20.0 204.507004 23.0 204.956894 109.0 204.966507 999.0 240.566299 21.0 244.902298 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341601 PEPMASS=174.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4S)-4-Amino-5-hydroxypentanoic acid (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341601 SCANS=20062 86.060898 55.0 87.008499 11.0 111.056801 15.0 112.040901 19.0 112.077301 11.0 128.072296 15.0 128.083496 25.0 130.087906 571.0 132.0672 999.0 156.0672 712.0 157.062393 53.0 174.078003 372.0 174.088898 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341602 PEPMASS=529.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 188.051 Da; putative annotation: N/A; putative formula: C8H12O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:58:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341602 SCANS=20063 71.014 369.0 72.9935 60.0 80.055099 47.0 85.010696 185.0 85.030098 114.0 87.046204 53.0 89.0252 201.0 90.784897 42.0 96.045601 41.0 97.030296 68.0 97.586098 52.0 101.025597 311.0 113.025803 508.0 115.021896 87.0 125.025299 112.0 127.021202 72.0 145.031403 112.0 157.030502 251.0 169.029495 86.0 187.0401 400.0 194.803207 51.0 205.051697 262.0 211.0625 46.0 221.066605 52.0 282.807892 58.0 469.139404 59.0 529.161377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341603 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 204.0542 Da; putative annotation: N/A; putative formula: C3H8N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341603 SCANS=20064 57.0336 231.0 59.012798 964.0 69.033401 198.0 71.012703 297.0 72.991997 380.0 73.028503 589.0 75.0075 378.0 81.033401 346.0 83.012802 178.0 83.049004 155.0 85.028702 522.0 87.007698 298.0 87.044098 243.0 89.023003 132.0 95.049004 172.0 97.028397 287.0 99.007797 234.0 99.044098 684.0 101.023201 352.0 109.028503 157.0 110.023399 136.0 111.044296 175.0 112.039101 136.0 112.984703 296.0 113.0233 327.0 115.0392 211.0 123.044197 341.0 124.039299 308.0 125.023499 156.0 125.059998 132.0 127.038902 300.0 131.034103 163.0 137.059998 173.0 138.054794 276.0 139.038895 176.0 141.055099 334.0 143.034302 153.0 145.048904 140.0 163.060806 867.0 165.054199 174.0 173.097 133.0 217.122498 139.0 220.010193 601.0 291.099091 151.0 303.155792 156.0 305.110901 234.0 321.106812 126.0 323.116302 203.0 367.107391 999.0 367.146515 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341604 PEPMASS=460.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 281.1184 Da; putative annotation: N/A; putative formula: C14H20NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341604 SCANS=20065 59.015301 516.0 71.013802 452.0 89.021797 760.0 90.0289 509.0 101.027702 405.0 113.022003 999.0 161.042404 852.0 162.045593 513.0 251.118301 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341605 PEPMASS=378.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 35.0484 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341605 SCANS=20066 91.054497 55.0 96.004898 21.0 98.023399 22.0 103.056503 25.0 113.071899 23.0 114.016296 23.0 114.056396 61.0 115.088402 56.0 116.050797 30.0 116.070999 47.0 118.068398 54.0 125.106003 37.0 126.059502 25.0 131.039597 25.0 141.062805 36.0 143.077896 20.0 147.044907 212.0 151.089798 37.0 152.067993 138.0 153.070099 54.0 164.072098 325.0 169.092102 68.0 195.076797 61.0 195.552399 23.0 199.067398 39.0 200.067307 62.0 219.148605 118.0 238.106293 110.0 245.125305 51.0 256.086212 44.0 256.127686 44.0 263.143005 102.0 264.11731 36.0 268.201691 81.0 273.123413 27.0 281.147003 55.0 299.138214 250.0 299.156494 38.0 316.119507 44.0 333.959686 30.0 334.093811 30.0 340.197205 76.0 340.225311 51.0 342.159302 127.0 342.189697 20.0 343.128113 999.0 360.151489 130.0 360.172699 114.0 378.123505 21.0 378.172913 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341606 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0248 Da; putative annotation: N/A; putative formula: C8H3FN2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341606 SCANS=20067 57.033199 12.0 59.012402 26.0 71.012398 13.0 72.991699 16.0 75.007301 299.0 79.955902 15.0 85.027901 20.0 87.007301 18.0 89.022797 15.0 91.8022 11.0 96.958801 67.0 101.023003 16.0 129.018005 55.0 135.043793 150.0 147.028595 87.0 150.031006 111.0 161.023102 18.0 165.028397 16.0 165.039505 999.0 165.054306 107.0 179.033997 104.0 241.000702 10.0 327.075714 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341607 PEPMASS=565.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 372.0931 Da; putative annotation: N/A; putative formula: C14H12N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341607 SCANS=20068 61.987 15.0 72.991501 22.0 78.957199 12.0 101.3703 11.0 116.927399 15.0 121.027603 20.0 123.043999 20.0 127.505997 11.0 133.028198 77.0 134.035904 35.0 135.0439 453.0 136.047607 18.0 137.023102 60.0 139.016495 11.0 139.038696 23.0 160.016495 12.0 161.023193 237.0 177.019104 15.0 178.025803 36.0 179.033997 492.0 193.049698 999.0 194.052399 14.0 218.404205 13.0 272.270508 12.0 339.049408 16.0 341.070312 12.0 373.095398 30.0 375.748291 13.0 378.243286 12.0 463.583588 12.0 503.555115 16.0 504.411896 14.0 525.485413 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341608 PEPMASS=202.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 68.995 Da; putative annotation: N/A; putative formula: CH-1N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B5_Hilic_neg:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341608 SCANS=20069 61.988098 999.0 62.986698 88.0 65.012497 476.0 65.998199 445.0 66.009903 127.0 80.0215 99.0 81.044502 158.0 82.035896 117.0 83.027199 118.0 89.016602 157.0 91.029999 352.0 92.017303 89.0 92.025597 133.0 93.042297 160.0 95.020699 108.0 98.026398 137.0 106.040703 608.0 107.0224 115.0 107.0299 95.0 107.048599 334.0 109.038803 96.0 119.023399 101.0 119.046402 121.0 120.021896 101.0 120.030502 334.0 120.043503 212.0 121.052399 203.0 122.037903 224.0 130.041107 126.0 131.027603 106.0 132.056107 180.0 133.014404 266.0 133.046799 910.0 134.035095 310.0 134.044601 107.0 144.056396 89.0 146.034805 89.0 147.027695 615.0 147.043594 291.0 148.016098 112.0 148.038696 112.0 148.055801 112.0 158.033707 255.0 160.052795 117.0 161.047806 141.0 162.048004 141.0 175.015793 146.0 175.027298 110.0 175.059494 269.0 202.028305 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341609 PEPMASS=585.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl caffeate CollisionEnergy:205060 (delta mass: 392.1473 Da; putative annotation: N/A; putative formula: C20H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341609 SCANS=20070 61.9879 12.0 71.013397 12.0 81.034302 19.0 83.049896 77.0 93.0345 41.0 109.029701 31.0 111.045097 40.0 117.034599 20.0 119.050102 13.0 121.029602 64.0 122.0373 64.0 123.045303 22.0 133.029602 74.0 134.037399 746.0 135.045303 40.0 136.0168 11.0 137.024506 184.0 139.039993 53.0 145.029297 41.0 149.024399 112.0 149.060898 157.0 150.032303 242.0 151.0401 17.0 155.034897 28.0 161.024597 93.0 164.047806 14.0 165.055801 104.0 178.027206 458.0 179.035004 24.0 192.042496 24.0 193.050598 999.0 195.066498 75.0 207.065994 14.0 323.076385 31.0 341.102905 13.0 433.16449 27.0 447.130798 28.0 537.177612 29.0 585.19043 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341610 PEPMASS=623.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 430.3794 Da; putative annotation: N/A; putative formula: C25H46N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097066_n:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341610 SCANS=20071 52.9356 43.0 59.012402 344.0 59.431999 52.0 71.012299 247.0 72.991798 63.0 75.007103 171.0 85.028 311.0 87.007202 82.0 89.022903 245.0 95.012199 142.0 99.007103 199.0 101.022797 180.0 103.4487 51.0 111.0802 69.0 113.023003 675.0 113.278297 56.0 117.018204 62.0 119.033401 87.0 121.028198 187.0 125.095901 104.0 150.067596 258.0 157.013794 77.0 171.101898 239.0 175.024094 141.0 179.1073 64.0 187.096405 77.0 209.117599 111.0 291.197388 126.0 295.229095 169.0 309.207214 127.0 311.223602 202.0 327.216614 109.0 364.838715 71.0 432.366089 77.0 443.356415 116.0 447.385895 465.0 464.778992 63.0 551.601318 76.0 555.268311 70.0 567.364319 70.0 623.414978 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341611 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 178.0628 Da; putative annotation: Dihydroisoferulic acid; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341611 SCANS=20072 59.012501 999.0 64.143402 39.0 71.012398 71.0 71.253799 57.0 72.0271 39.0 88.118301 40.0 102.054802 46.0 107.048698 104.0 119.048599 64.0 119.810303 42.0 121.027702 80.0 123.043602 70.0 128.033493 63.0 134.035507 66.0 136.051407 116.0 143.048004 48.0 146.490601 45.0 149.059097 326.0 151.075104 130.0 179.034103 78.0 189.786804 39.0 195.065094 655.0 223.071594 53.0 239.069901 42.0 250.450806 55.0 299.09201 64.0 327.088287 86.0 342.111511 159.0 357.0979 295.0 357.131897 183.0 357.191803 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341612 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 190.0632 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341612 SCANS=20073 59.012501 523.0 71.012398 289.0 72.9916 205.0 73.028198 80.0 75.007202 94.0 78.927101 79.0 85.027901 688.0 87.007599 94.0 89.023102 168.0 94.028297 77.0 95.012299 91.0 97.291603 74.0 97.321999 73.0 99.0075 134.0 103.002197 119.0 109.028503 98.0 113.022903 620.0 125.023003 74.0 137.022995 185.0 149.060196 94.0 163.037903 91.0 163.075302 231.0 177.054901 170.0 189.054901 388.0 193.034195 99.0 207.065506 999.0 216.981003 84.0 241.572998 87.0 277.604797 74.0 303.087311 191.0 373.426514 85.0 383.043213 123.0 383.095398 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341613 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0795 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341613 SCANS=20074 51.5686 54.0 53.6325 74.0 59.0126 233.0 59.856998 53.0 71.012604 271.0 71.3992 65.0 71.986298 75.0 73.028297 76.0 75.007599 345.0 80.963997 75.0 85.028297 489.0 87.0075 169.0 89.023201 168.0 90.888802 67.0 93.151604 71.0 95.012703 85.0 99.0075 146.0 101.023201 212.0 110.389999 66.0 110.402 68.0 113.0233 623.0 115.002701 65.0 124.544899 69.0 129.018204 87.0 175.023804 74.0 177.076401 80.0 191.609802 65.0 193.035004 106.0 193.070999 570.0 216.596298 365.0 216.609604 837.0 248.137604 61.0 249.788895 62.0 281.243408 62.0 283.915588 62.0 291.071411 123.0 301.684204 116.0 365.828491 66.0 369.078705 99.0 369.103485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341614 PEPMASS=385.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 174.0532 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341614 SCANS=20075 58.2626 132.0 59.0126 502.0 61.987 142.0 62.446602 129.0 64.181396 150.0 70.987396 148.0 71.012604 497.0 73.028198 294.0 74.344398 149.0 85.028297 427.0 87.007599 198.0 89.023102 510.0 101.023102 622.0 113.023201 644.0 121.745903 165.0 127.039001 222.0 129.018097 162.0 131.033997 171.0 145.049606 194.0 170.243698 127.0 193.071304 352.0 198.702103 146.0 221.051895 999.0 262.968292 119.0 270.50351 127.0 339.129303 505.0 382.374603 127.0 385.097595 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341615 PEPMASS=973.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 824.4207 Da; putative annotation: (3.beta.,8.xi.,9.xi.,14.xi.,17.xi.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide; putative formula: C42H64O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341615 SCANS=20076 70.189796 193.0 71.012901 999.0 76.497398 220.0 85.028297 322.0 86.153503 192.0 89.0233 950.0 101.023499 372.0 113.023399 556.0 124.016296 251.0 125.0224 270.0 131.035004 296.0 151.889893 264.0 161.044998 421.0 191.367798 275.0 203.119995 251.0 223.527405 642.0 370.844788 224.0 952.151428 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341616 PEPMASS=953.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 804.4516 Da; putative annotation: N/A; putative formula: C54H56N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341616 SCANS=20077 71.012497 373.0 73.028297 24.0 80.118301 19.0 85.028099 125.0 87.007599 46.0 87.0438 152.0 89.023102 701.0 95.013 22.0 99.0075 55.0 101.023201 79.0 101.059601 526.0 113.023201 777.0 119.033897 41.0 131.033905 649.0 143.069702 22.0 149.044495 999.0 179.055496 30.0 191.055496 830.0 197.0811 45.0 218.4543 21.0 225.186493 56.0 233.066406 832.0 233.103302 54.0 234.070999 22.0 245.067307 53.0 261.097992 61.0 263.077393 626.0 264.079987 19.0 275.113098 65.0 293.124115 31.0 317.125092 100.0 333.118988 28.0 333.155609 26.0 347.135498 62.0 351.130707 22.0 365.145203 348.0 548.470581 20.0 643.406677 24.0 813.351013 20.0 881.705017 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341617 PEPMASS=263.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 72.0225 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341617 SCANS=20078 58.028801 103.0 59.012798 368.0 69.033501 84.0 71.012802 713.0 72.992104 97.0 73.028503 349.0 75.007797 113.0 80.964203 276.0 81.0336 90.0 83.012901 136.0 85.028503 351.0 87.007797 238.0 92.928001 148.0 96.959198 161.0 97.028503 211.0 99.007797 103.0 99.044098 124.0 99.924797 999.0 100.039398 141.0 100.925003 102.0 101.023499 346.0 109.028503 219.0 111.007797 270.0 112.039497 145.0 113.023499 205.0 116.927597 149.0 123.044296 119.0 125.023598 89.0 127.039299 234.0 129.018494 502.0 136.039505 90.0 142.050201 87.0 151.039398 116.0 169.050003 133.0 171.029297 123.0 173.871002 85.0 177.018997 151.0 205.860901 555.0 206.861404 101.0 218.103302 856.0 220.097397 82.0 234.098297 137.0 234.916702 97.0 262.07251 109.0 262.093109 117.0 262.130402 81.0 263.02179 126.0 263.05719 99.0 263.0784 461.0 263.10379 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341618 PEPMASS=543.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 364.2604 Da; putative annotation: N/A; putative formula: C16H37N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:12434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341618 SCANS=20079 51.3731 250.0 56.661701 194.0 56.906898 223.0 57.544102 185.0 59.013 781.0 62.0424 231.0 64.240997 201.0 64.329697 255.0 69.902802 238.0 71.013199 381.0 75.565697 280.0 84.5923 262.0 85.9478 212.0 89.024002 999.0 89.682503 283.0 101.0243 241.0 111.709503 231.0 112.985497 312.0 113.0243 672.0 119.034897 435.0 127.802803 252.0 127.966003 236.0 129.8302 261.0 134.104507 242.0 139.008408 296.0 146.505905 237.0 159.042801 259.0 164.922195 257.0 179.056305 521.0 188.173904 222.0 193.668198 231.0 198.213303 243.0 204.308701 233.0 213.827606 271.0 246.514099 258.0 293.212494 555.0 296.369385 249.0 315.254791 317.0 376.620911 242.0 391.966492 249.0 393.647888 255.0 455.959808 289.0 523.976685 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341619 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 82.1404 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project12_P1_A_Blank04_Neg_19Oct18_Brandi-WCSH7803:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341619 SCANS=20080 169.386902 64.0 183.172806 457.0 211.346497 165.0 213.079895 71.0 229.028107 941.0 237.1884 222.0 238.267593 95.0 243.192398 999.0 249.281403 113.0 251.138199 201.0 264.203003 92.0 267.163696 306.0 270.363495 72.0 293.282593 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341620 PEPMASS=346.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 167.0583 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341620 SCANS=20081 54.795799 127.0 59.012798 999.0 71.012901 629.0 74.023804 398.0 87.007797 232.0 88.039398 552.0 89.023399 543.0 98.059998 524.0 104.033897 141.0 113.023201 155.0 122.060799 176.0 128.034393 357.0 152.070694 930.0 157.173096 133.0 166.0513 281.0 170.080902 192.0 184.061203 257.0 186.123901 193.0 187.108597 156.0 193.934692 128.0 227.102493 141.0 230.113907 330.0 271.023499 165.0 284.124512 227.0 286.092804 182.0 286.143311 250.0 302.135986 551.0 316.1521 833.0 346.111908 568.0 346.159607 789.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341621 PEPMASS=270.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 91.035 Da; putative annotation: N/A; putative formula: CH5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341621 SCANS=20082 59.012199 85.0 60.015499 19.0 71.012199 77.0 72.015602 35.0 89.022797 999.0 90.0261 477.0 101.022697 13.0 102.0261 10.0 113.022903 14.0 114.026001 20.0 180.058502 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341622 PEPMASS=666.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl indole-4-carboxylate (delta mass: 492.3461 Da; putative annotation: N/A; putative formula: C30H52OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC15:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341622 SCANS=20083 115.043198 999.0 248.055893 109.0 331.753693 109.0 509.350403 532.0 573.193604 109.0 606.354309 532.0 606.381592 695.0 606.381592 891.0 607.383789 575.0 607.857727 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341623 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 134.0364 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341623 SCANS=20084 53.559502 27.0 56.885799 28.0 57.487701 28.0 59.012402 98.0 61.9869 50.0 65.331398 30.0 71.012497 328.0 73.028 90.0 81.867996 30.0 85.028099 200.0 87.006897 35.0 89.023102 158.0 91.796997 36.0 91.802002 77.0 95.012497 86.0 101.023003 152.0 109.028198 76.0 113.023102 668.0 116.070297 36.0 119.033203 29.0 123.0438 81.0 125.023201 50.0 135.044098 237.0 149.022507 38.0 150.031097 97.0 151.038895 999.0 151.051102 45.0 154.454895 33.0 161.044403 65.0 173.599594 30.0 181.482193 34.0 185.055298 35.0 193.0495 111.0 203.081299 32.0 253.071503 860.0 300.647614 33.0 344.660492 33.0 355.103394 118.0 402.601807 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341624 PEPMASS=495.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 334.0896 Da; putative annotation: N/A; putative formula: C26H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341624 SCANS=20085 55.257999 100.0 59.012501 805.0 61.987 154.0 65.192802 100.0 68.7976 92.0 71.012497 943.0 71.1334 94.0 73.027901 191.0 75.327499 118.0 83.012299 113.0 85.028 485.0 89.022903 999.0 91.797897 192.0 95.0121 123.0 99.007004 175.0 101.022797 848.0 109.028099 171.0 110.736198 104.0 113.023003 447.0 119.033401 410.0 121.690903 137.0 124.439102 108.0 125.023201 257.0 131.118805 109.0 143.033295 215.0 145.486603 116.0 153.208496 105.0 161.044296 192.0 181.743805 130.0 182.900299 112.0 220.526794 103.0 221.065506 145.0 287.077911 159.0 335.277802 126.0 408.795288 137.0 434.654114 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341625 PEPMASS=635.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 472.303 Da; putative annotation: N/A; putative formula: C30H40N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341625 SCANS=20086 57.634201 39.0 59.010601 56.0 59.013302 625.0 59.677299 47.0 66.030602 38.0 71.013397 242.0 72.992599 105.0 73.029099 321.0 85.029099 254.0 86.000603 137.0 87.008499 305.0 87.044899 137.0 87.288399 45.0 89.024101 111.0 93.477402 51.0 101.0243 146.0 103.040199 116.0 109.029701 65.0 113.024101 71.0 115.039902 247.0 119.035103 60.0 127.040001 91.0 131.034805 249.0 141.091904 67.0 143.035004 430.0 145.050797 163.0 155.107697 999.0 163.061203 495.0 169.123306 772.0 205.071304 651.0 231.048996 64.0 236.470306 45.0 247.082397 132.0 317.94519 51.0 340.86499 48.0 351.84201 48.0 359.423615 48.0 465.233093 467.0 479.248291 369.0 635.357422 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341626 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 296.0743 Da; putative annotation: N/A; putative formula: C17H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E1:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341626 SCANS=20087 57.033901 136.0 59.013199 690.0 71.013298 612.0 72.992699 80.0 73.029099 160.0 75.0084 122.0 83.013496 237.0 83.0495 94.0 85.029099 295.0 87.008598 133.0 89.024101 999.0 97.029297 154.0 99.008698 138.0 99.044899 165.0 101.0243 357.0 109.029503 179.0 111.008797 823.0 112.985703 354.0 113.024399 279.0 115.003799 119.0 115.0401 73.0 117.019302 82.0 117.055801 100.0 119.035301 72.0 125.024696 262.0 125.097702 74.0 127.0401 79.0 129.056 93.0 131.034698 137.0 131.071701 103.0 143.035004 76.0 145.050507 869.0 149.045502 111.0 151.040207 86.0 152.012299 221.0 153.019501 261.0 153.056305 194.0 159.030197 76.0 161.082001 81.0 165.091797 422.0 173.045197 422.0 175.097397 82.0 197.044907 269.0 199.024902 835.0 207.380905 71.0 215.093704 115.0 217.035004 325.0 267.085114 77.0 279.070892 71.0 327.145996 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341627 PEPMASS=421.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341627 SCANS=20088 59.013199 23.0 71.013298 13.0 78.958603 999.0 89.024101 21.0 91.914001 12.0 96.969398 431.0 96.972603 16.0 101.0243 23.0 110.985298 118.0 113.024498 22.0 119.034897 20.0 138.980103 76.0 150.980103 837.0 150.986298 22.0 151.983505 37.0 152.995804 11.0 165.040497 25.0 192.990799 15.0 193.0354 16.0 211.001297 83.0 223.001205 160.0 224.005096 16.0 240.9991 20.0 241.002808 11.0 241.011795 661.0 241.024506 11.0 242.015198 65.0 259.022308 23.0 265.056213 17.0 325.078003 41.0 421.075104 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341628 PEPMASS=466.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.9459 Da; putative annotation: N/A; putative formula: H4N8O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_50NEG:scan:5690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341628 SCANS=20089 52.9673 38.0 53.7547 40.0 57.5737 36.0 66.319 39.0 67.265099 39.0 71.013802 104.0 71.088898 45.0 75.008904 202.0 85.029701 431.0 86.0327 46.0 87.008698 49.0 95.013901 146.0 96.960403 479.0 98.9562 60.0 99.008797 147.0 99.0121 38.0 100.977699 43.0 113.024696 889.0 115.028603 50.0 129.019394 48.0 157.014694 55.0 158.544098 40.0 175.025604 232.0 290.939514 187.0 318.902191 48.0 331.222107 43.0 363.220703 43.0 381.232513 69.0 399.18631 78.0 421.167908 43.0 431.319397 46.0 466.255005 635.0 466.309387 999.0 466.364685 170.0 466.974213 100.0 467.264008 849.0 467.306396 200.0 467.374695 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341629 PEPMASS=439.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 202.0636 Da; putative annotation: N/A; putative formula: C12H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341629 SCANS=20090 57.0336 117.0 59.012798 198.0 67.836998 116.0 71.012901 149.0 72.992203 296.0 73.028603 255.0 75.007698 777.0 81.033501 102.0 83.013603 101.0 83.0494 112.0 85.028603 276.0 87.007797 471.0 87.013603 105.0 94.496201 117.0 99.044197 180.0 100.039703 118.0 101.023201 173.0 109.028397 198.0 110.529503 126.0 111.044296 221.0 113.023499 233.0 115.716301 99.0 116.927902 140.0 123.0448 159.0 125.872498 173.0 156.122498 126.0 157.101105 120.0 160.842697 141.0 171.082199 122.0 215.107605 199.0 219.065994 999.0 236.918304 110.0 257.118805 122.0 271.1409 120.0 284.106506 128.0 289.112396 126.0 303.138 144.0 319.128113 109.0 333.138489 128.0 334.131989 121.0 350.041809 110.0 363.109406 119.0 377.124786 129.0 395.145813 437.0 421.119385 141.0 439.130493 925.0 439.21759 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341630 PEPMASS=436.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 54.0109 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_57NEG:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341630 SCANS=20091 65.0271 63.0 71.014 223.0 89.024803 284.0 91.554802 65.0 101.025101 363.0 113.025002 274.0 119.0355 83.0 143.035706 81.0 161.046402 142.0 179.057495 183.0 188.177399 66.0 190.332001 67.0 197.136703 67.0 241.109497 75.0 312.485901 72.0 336.763885 79.0 390.143799 999.0 436.148804 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341631 PEPMASS=398.878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 169.8661 Da; putative annotation: N/A; putative formula: H-2O3P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341631 SCANS=20092 78.961098 30.0 96.9673 719.0 138.9767 159.0 158.923706 43.0 176.940201 135.0 202.935394 720.0 210.994202 49.0 229.0065 373.0 300.901611 234.0 301.028503 384.0 399.004211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341632 PEPMASS=821.817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.7815 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341632 SCANS=20093 59.012798 326.0 59.027599 137.0 61.485699 138.0 61.493999 163.0 61.550301 176.0 66.524002 136.0 68.2117 125.0 71.012802 466.0 72.386299 155.0 72.991997 449.0 75.007698 402.0 76.466301 122.0 82.522301 169.0 85.028397 460.0 87.007599 195.0 92.726898 148.0 99.007797 222.0 100.744698 124.0 113.023399 999.0 116.370399 181.0 120.430603 137.0 146.422104 130.0 175.023697 188.0 184.164993 120.0 193.034897 334.0 193.236298 130.0 199.464798 123.0 265.135986 161.0 271.524994 146.0 287.356201 149.0 303.508698 432.0 351.056396 418.0 452.296204 154.0 473.061096 143.0 551.548706 142.0 626.384277 147.0 729.191406 168.0 749.928284 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341633 PEPMASS=607.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 378.2958 Da; putative annotation: N/A; putative formula: C24H42OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341633 SCANS=20094 59.012699 92.0 72.429398 82.0 74.006104 95.0 78.498596 74.0 79.956497 138.0 80.964203 148.0 82.028999 175.0 114.058098 83.0 125.071297 320.0 128.034302 879.0 129.304596 81.0 151.0504 120.0 152.985703 110.0 169.061401 605.0 171.077606 160.0 185.038605 606.0 225.007996 141.0 225.079498 176.0 229.028702 999.0 367.709015 119.0 546.524597 106.0 607.244812 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341634 PEPMASS=241.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 78.0828 Da; putative annotation: N/A; putative formula: C7H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341634 SCANS=20095 61.988201 94.0 71.011101 601.0 79.958702 106.0 83.023903 162.0 85.032402 110.0 89.023598 644.0 89.034401 56.0 91.029404 227.0 101.023697 388.0 111.081497 94.0 113.025497 253.0 113.0355 63.0 130.090805 271.0 132.994202 137.0 136.939896 139.0 154.949295 370.0 163.065903 758.0 173.064606 156.0 179.141205 159.0 179.149796 318.0 181.0681 999.0 197.161102 500.0 205.026199 425.0 223.037903 266.0 223.138504 89.0 225.028 89.0 241.226196 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341635 PEPMASS=398.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 221.0895 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341635 SCANS=20096 57.0331 14.0 57.033501 30.0 57.033901 46.0 57.034302 44.0 57.034698 27.0 71.012802 12.0 71.013397 16.0 71.014 16.0 85.028397 12.0 85.029099 15.0 85.0299 13.0 87.005898 64.0 87.006699 250.0 87.007401 573.0 87.008202 922.0 87.009003 999.0 87.009804 676.0 87.010498 351.0 87.011299 107.0 87.0121 36.0 87.012802 24.0 87.013603 14.0 87.014397 19.0 115.038902 12.0 115.0401 16.0 115.041298 14.0 129.016403 31.0 129.017807 55.0 129.019196 74.0 129.020599 58.0 129.022003 33.0 175.054794 14.0 175.057007 41.0 175.059204 69.0 175.061401 88.0 175.063599 66.0 175.065796 38.0 175.067993 12.0 177.028305 13.0 177.030502 13.0 177.0327 48.0 177.035004 188.0 177.037201 393.0 177.039398 610.0 177.041702 604.0 177.0439 389.0 177.046097 187.0 177.048401 56.0 177.050598 22.0 177.052795 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341636 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS20:N73_ascorbic_acid_fia_neg_2:scan:12 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341636 SCANS=20097 57.034199 64.0 58.532902 29.0 58.724602 23.0 62.4487 24.0 80.455299 70.0 80.670998 22.0 85.029297 99.0 87.563698 25.0 88.437897 24.0 99.008003 34.0 101.024002 49.0 111.008102 52.0 112.436302 27.0 113.371902 32.0 117.603302 26.0 126.1157 28.0 129.018799 653.0 136.955994 26.0 146.112595 27.0 146.9384 32.0 147.029495 999.0 169.442703 81.0 181.573593 23.0 189.030197 44.0 189.071899 198.0 189.101898 92.0 189.135895 43.0 189.176895 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341637 PEPMASS=545.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 368.2565 Da; putative annotation: N/A; putative formula: C21H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341637 SCANS=20098 57.033501 267.0 59.012798 390.0 69.0336 170.0 71.012802 303.0 71.049103 128.0 72.991997 329.0 73.028397 187.0 75.0075 225.0 83.049202 161.0 85.028397 411.0 87.007599 316.0 87.044098 223.0 95.012604 88.0 95.0485 94.0 97.028397 190.0 99.007698 681.0 99.043999 107.0 101.023102 132.0 101.059898 87.0 109.064796 130.0 111.007698 110.0 111.0439 95.0 112.984802 134.0 113.023697 352.0 113.059898 89.0 123.044197 115.0 123.080597 113.0 125.059998 113.0 135.080597 119.0 137.096603 92.0 139.0755 112.0 139.112 95.0 141.018295 859.0 151.038895 95.0 151.075394 90.0 153.091202 106.0 155.1073 101.0 159.028702 162.0 217.107605 188.0 217.613495 291.0 331.250214 184.0 347.242798 139.0 367.249695 999.0 368.251709 162.0 464.302795 162.0 502.25061 90.0 503.303314 106.0 509.274292 163.0 545.266724 150.0 545.351013 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341638 PEPMASS=236.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylserotonin - 30.0 eV (delta mass: 19.0051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P39:scan:12951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341638 SCANS=20099 146.039001 509.0 177.089005 999.0 177.091095 642.0 217.088806 501.0 219.113998 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341639 PEPMASS=328.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 176.0326 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341639 SCANS=20100 54.219299 21.0 54.231998 25.0 54.8055 27.0 59.012501 105.0 67.141296 29.0 71.012497 36.0 75.007401 33.0 78.957603 302.0 83.830101 28.0 85.028198 155.0 89.0233 35.0 94.028099 27.0 95.0121 30.0 99.007301 37.0 113.023102 63.0 134.046097 999.0 134.059402 159.0 152.070602 216.0 164.397995 27.0 232.270599 29.0 328.043701 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341640 PEPMASS=511.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 366.2873 Da; putative annotation: N/A; putative formula: C21H38N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D013d-14:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341640 SCANS=20101 51.905499 121.0 59.012199 166.0 59.431499 131.0 73.028 164.0 96.958801 541.0 115.038399 164.0 116.0495 799.0 117.052399 401.0 145.049103 226.0 218.078201 171.0 220.824799 172.0 348.654205 186.0 467.3367 235.0 511.263214 999.0 511.341888 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341641 PEPMASS=307.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 36.022 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Da.gl._1-A,8_01_16802:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341641 SCANS=20102 52.596901 121.0 90.978203 137.0 93.0308 133.0 93.078003 78.0 136.798401 137.0 140.608093 172.0 142.303406 82.0 147.195602 141.0 157.752899 78.0 158.091095 106.0 173.169296 102.0 177.064804 118.0 189.855392 86.0 197.084396 137.0 197.981995 145.0 203.095596 141.0 204.033707 188.0 206.055496 129.0 214.917801 188.0 219.037201 204.0 219.099792 125.0 227.1259 90.0 230.051697 153.0 230.708603 98.0 233.977005 94.0 247.171707 110.0 253.098206 149.0 254.327301 78.0 255.071106 82.0 261.098999 102.0 267.732208 118.0 271.119202 999.0 272.085999 114.0 289.121185 357.0 290.140015 161.0 301.972809 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341642 PEPMASS=1004.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 825.6658 Da; putative annotation: N/A; putative formula: C52H91NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-WM_n:scan:6597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341642 SCANS=20103 89.023399 999.0 89.029503 214.0 101.023201 898.0 113.0233 683.0 114.767799 187.0 119.0336 299.0 131.033401 217.0 143.033997 421.0 151.049393 196.0 160.695404 239.0 161.0448 237.0 196.240997 229.0 198.239807 191.0 221.190796 212.0 305.028198 462.0 305.065887 381.0 326.577789 209.0 437.371002 298.0 634.609375 280.0 771.41803 276.0 834.651978 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341643 PEPMASS=203.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 114.0426 Da; putative annotation: N/A; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m33:scan:66 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341643 SCANS=20104 55.014 28.0 58.024799 72.0 59.008701 97.0 71.0084 128.0 72.003601 41.0 72.988098 62.0 73.035698 40.0 74.019699 181.0 75.004204 44.0 78.954803 60.0 79.953102 29.0 83.010101 41.0 85.026299 27.0 87.005997 43.0 87.053596 230.0 88.037598 330.0 89.021599 999.0 90.025497 277.0 91.026299 51.0 92.0233 26.0 96.968597 34.0 99.008003 34.0 100.039497 52.0 102.055099 192.0 112.039597 46.0 115.002701 83.0 115.019798 70.0 118.050102 67.0 124.0065 90.0 126.002403 60.0 127.050499 46.0 128.0345 392.0 129.003494 111.0 129.066193 35.0 130.061203 53.0 131.045395 28.0 135.030304 149.0 141.102493 32.0 142.997803 28.0 145.061096 163.0 145.097397 102.0 146.045105 389.0 156.998398 90.0 158.129105 44.0 159.113098 46.0 168.026993 79.0 173.056107 117.0 173.0923 40.0 202.119095 67.0 203.1035 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341644 PEPMASS=265.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:6:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341644 SCANS=20105 71.014 44.0 75.009003 817.0 83.805199 32.0 87.010002 38.0 101.025398 37.0 103.041199 58.0 113.025703 33.0 117.020897 31.0 129.020096 53.0 219.0504 999.0 219.847107 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341645 PEPMASS=235.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 53.8785 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:4113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341645 SCANS=20106 59.012402 546.0 60.0158 30.0 72.007599 43.0 78.957298 21.0 88.038803 11.0 96.967796 11.0 103.918602 64.0 116.926697 37.0 124.005699 64.0 130.941895 19.0 145.965393 12.0 147.043396 173.0 154.010193 36.0 164.069794 999.0 165.073502 32.0 165.954895 13.0 176.904495 11.0 176.968796 17.0 192.062195 17.0 193.949799 46.0 194.916 17.0 194.979706 44.0 207.965607 21.0 209.945801 19.0 235.9776 14.0 236.054398 76.0 236.090698 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341646 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 854.4675 Da; putative annotation: N/A; putative formula: C45H74O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341646 SCANS=20107 71.012299 937.0 75.007301 310.0 83.012604 203.0 85.028099 999.0 87.007004 272.0 89.022697 877.0 95.012299 217.0 99.007401 409.0 101.022797 599.0 102.493698 165.0 113.022903 694.0 119.033501 216.0 131.033707 337.0 133.494507 171.0 149.060196 196.0 161.044296 517.0 453.928711 207.0 651.398682 193.0 926.621887 214.0 957.499878 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341647 PEPMASS=625.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 476.1534 Da; putative annotation: N/A; putative formula: C23H29N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097050_n:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341647 SCANS=20108 59.012199 278.0 71.012199 273.0 85.027802 577.0 89.022903 318.0 113.022903 999.0 118.7995 260.0 122.459198 251.0 125.0233 402.0 130.455902 257.0 131.033096 592.0 134.823395 257.0 140.954498 282.0 163.648102 273.0 221.476105 319.0 413.125885 380.0 433.488708 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341648 PEPMASS=355.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0345 Da; putative annotation: Grevillic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS3_neg:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341648 SCANS=20109 85.0308 14.0 101.021896 12.0 108.021004 17.0 113.025497 18.0 119.034103 17.0 119.048302 12.0 134.037003 670.0 135.040802 43.0 147.042206 10.0 149.060394 162.0 150.066101 10.0 162.0327 48.0 177.055801 154.0 178.026596 47.0 179.031494 11.0 193.050797 999.0 194.053894 103.0 195.047897 11.0 195.066803 55.0 233.065201 11.0 355.103912 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341649 PEPMASS=368.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 175.0631 Da; putative annotation: N-Benzoyl-.beta.-alanine; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341649 SCANS=20110 57.033199 15.0 59.012501 144.0 69.033203 20.0 71.012497 84.0 72.991798 25.0 73.028198 21.0 75.007301 62.0 85.028 174.0 87.007301 68.0 89.022903 31.0 91.806702 15.0 95.012497 45.0 97.028297 32.0 99.007401 51.0 103.002296 24.0 113.023201 136.0 115.002502 21.0 117.018097 32.0 121.570099 10.0 122.023499 42.0 123.031097 29.0 129.017807 17.0 174.055496 11.0 175.023804 25.0 177.014603 18.0 191.034897 35.0 191.056198 12.0 192.037704 62.0 192.065903 999.0 368.053589 13.0 368.098907 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341650 PEPMASS=813.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 634.3577 Da; putative annotation: N/A; putative formula: C32H50N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341650 SCANS=20111 59.012501 115.0 68.8992 62.0 71.012497 131.0 87.0439 500.0 89.023201 271.0 97.0065 107.0 101.023102 251.0 113.022903 73.0 125.0233 159.0 128.554199 56.0 131.033798 384.0 143.033905 124.0 149.044296 210.0 161.044601 633.0 176.383804 60.0 176.946198 48.0 185.6548 50.0 191.055206 574.0 227.371307 56.0 253.217407 707.0 281.087585 156.0 293.088013 999.0 347.722504 63.0 375.719513 70.0 381.140686 653.0 478.881012 57.0 529.299683 181.0 595.310608 60.0 617.35437 615.0 671.18689 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341651 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E2_NEG:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341651 SCANS=20112 55.719002 61.0 57.0331 91.0 59.012402 675.0 61.200001 70.0 69.033096 74.0 70.3899 239.0 71.012299 306.0 72.9916 70.0 73.027901 142.0 75.007301 324.0 81.032799 90.0 83.048599 152.0 83.396103 62.0 85.027901 98.0 87.0438 263.0 89.022903 122.0 99.0438 113.0 101.022903 300.0 101.059601 86.0 113.058998 103.0 119.565498 61.0 127.074997 115.0 131.033295 306.0 151.651794 84.0 153.053604 209.0 171.064301 187.0 215.091705 79.0 233.066299 999.0 233.102402 662.0 233.154205 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341652 PEPMASS=317.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 192.0782 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S2_W1:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341652 SCANS=20113 59.014702 71.0 61.989498 73.0 73.029198 318.0 83.0494 85.0 95.012901 272.0 111.020103 294.0 125.035896 572.0 169.055893 484.0 214.076004 680.0 225.122803 279.0 273.125488 999.0 317.08551 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341653 PEPMASS=424.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 83.0376 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341653 SCANS=20114 54.329601 279.0 59.012901 734.0 70.195198 244.0 71.013 814.0 72.992203 743.0 75.007698 623.0 80.964401 318.0 83.013298 352.0 85.028503 681.0 87.007896 999.0 87.5336 262.0 89.023399 308.0 96.959 855.0 100.039497 712.0 101.022697 302.0 103.003197 640.0 113.023598 775.0 125.873199 353.0 154.051498 360.0 160.841705 443.0 162.839401 318.0 225.639999 532.0 292.069397 381.0 424.141998 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341654 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 38.0162 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341654 SCANS=20115 91.052803 551.0 103.055801 195.0 122.0214 319.0 147.043106 233.0 164.072601 986.0 220.176498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341655 PEPMASS=314.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 165.0427 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341655 SCANS=20116 55.017899 59.0 57.0336 72.0 59.012798 181.0 61.9874 342.0 69.033501 28.0 71.012802 999.0 72.9916 26.0 73.028397 268.0 74.023598 56.0 83.012703 99.0 85.028503 537.0 87.007698 52.0 88.039299 22.0 88.506104 23.0 89.023399 172.0 99.007797 106.0 101.023499 120.0 104.034401 24.0 108.044197 114.0 113.023201 91.0 114.055099 163.0 122.059502 33.0 128.033798 36.0 130.086105 23.0 131.034195 244.0 138.043701 43.0 138.055099 630.0 145.580597 22.0 164.035095 52.0 173.103104 56.0 182.844696 24.0 197.057098 24.0 209.093399 24.0 209.336395 21.0 240.170197 27.0 270.099213 40.0 270.144897 61.0 272.161713 48.0 284.127014 42.0 284.158997 126.0 314.090607 224.0 314.130188 98.0 314.172302 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341656 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 88.0528 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341656 SCANS=20117 50.349899 32.0 53.590199 37.0 59.012699 169.0 66.126999 37.0 71.012703 66.0 85.028397 58.0 87.001701 62.0 87.007797 944.0 89.0233 129.0 97.680702 35.0 101.023697 59.0 111.007698 76.0 113.023399 59.0 129.018707 177.0 133.049896 44.0 159.029297 70.0 177.039902 999.0 179.055405 101.0 236.2341 41.0 254.315598 39.0 265.093292 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341657 PEPMASS=273.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 14.0176 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-011:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341657 SCANS=20118 58.029701 23.0 59.013699 319.0 61.9883 69.0 71.013901 22.0 72.993103 135.0 74.024803 25.0 75.008797 298.0 78.959099 416.0 87.008797 80.0 92.928001 314.0 94.925102 51.0 101.024399 237.0 104.035301 48.0 108.012398 23.0 110.985298 690.0 116.928497 189.0 127.0513 53.0 128.035507 24.0 131.046295 30.0 131.082703 268.0 135.031296 85.0 140.011902 198.0 152.1082 52.0 152.995895 114.0 154.947495 22.0 155.947205 22.0 156.102905 26.0 161.057098 23.0 170.118896 59.0 171.102798 48.0 172.010406 50.0 175.043396 63.0 176.042892 45.0 176.046707 76.0 177.040207 26.0 191.038406 54.0 191.056305 50.0 191.067505 22.0 195.998703 56.0 210.150101 29.0 214.048798 518.0 216.018204 69.0 216.124405 92.0 237.113602 22.0 241.0121 276.0 256.155304 71.0 272.150513 61.0 273.029297 61.0 273.0383 999.0 273.134613 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341658 PEPMASS=541.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341658 SCANS=20119 55.017502 41.0 57.033001 44.0 58.004601 15.0 59.0098 28.0 59.012501 372.0 62.484001 17.0 65.427696 17.0 67.493698 16.0 69.033203 17.0 69.342796 15.0 71.012398 822.0 72.9916 34.0 73.028099 323.0 75.465797 17.0 83.012497 121.0 83.9767 15.0 85.028099 384.0 87.007004 48.0 87.116302 18.0 89.023003 290.0 91.800499 25.0 95.012299 54.0 97.028099 47.0 99.0075 123.0 101.016197 20.0 101.023003 999.0 111.007103 30.0 113.023102 361.0 119.033798 53.0 125.022903 60.0 131.0336 23.0 132.362396 16.0 137.462097 19.0 141.302704 18.0 143.0336 60.0 159.028397 79.0 161.044205 170.0 171.064697 30.0 179.055405 22.0 205.426804 23.0 245.064896 25.0 278.127594 19.0 294.804596 19.0 300.268097 20.0 327.273987 16.0 333.118408 132.0 408.87851 17.0 505.660614 20.0 541.429016 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341659 PEPMASS=989.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 486.1546 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_69:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341659 SCANS=20120 161.041504 363.0 341.908997 370.0 384.032593 216.0 443.136902 85.0 443.143585 379.0 445.866913 160.0 445.997803 53.0 446.810089 216.0 503.156891 388.0 503.156891 413.0 503.156891 582.0 503.1604 579.0 504.487091 38.0 505.418915 179.0 545.168274 263.0 545.168274 304.0 545.168274 410.0 575.192017 404.0 587.18042 213.0 587.191895 420.0 588.181824 485.0 602.51709 323.0 604.949219 141.0 605.183716 523.0 605.187622 304.0 665.202026 429.0 665.210205 294.0 665.210205 451.0 666.202209 85.0 666.214478 498.0 666.267822 94.0 667.47821 119.0 707.207275 307.0 707.21582 432.0 707.219971 363.0 707.219971 999.0 707.224182 429.0 707.224182 645.0 708.230225 335.0 708.619202 160.0 827.238586 254.0 827.265991 354.0 827.275208 122.0 869.270203 160.0 869.270203 216.0 869.274902 382.0 870.212097 329.0 871.281006 179.0 906.316284 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341660 PEPMASS=803.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 444.1416 Da; putative annotation: N/A; putative formula: C21H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341660 SCANS=20121 50.218102 59.0 50.340401 58.0 54.220299 65.0 55.033901 64.0 55.782398 74.0 59.736198 70.0 60.065601 87.0 60.856602 62.0 61.259102 59.0 62.2901 71.0 64.601196 65.0 66.010498 75.0 66.462502 74.0 75.850502 75.0 82.497803 82.0 97.8442 90.0 99.247597 85.0 109.029602 135.0 121.029602 161.0 127.988403 88.0 151.106003 88.0 161.392197 81.0 169.014297 117.0 193.912903 95.0 194.605194 91.0 195.244003 84.0 205.086899 152.0 228.042892 744.0 241.050598 153.0 245.252197 94.0 259.896088 105.0 321.716095 84.0 325.108704 105.0 349.556885 83.0 357.134094 108.0 359.149994 999.0 402.677002 91.0 466.361298 86.0 494.297607 104.0 744.614685 103.0 775.637573 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341661 PEPMASS=797.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 132.0439 Da; putative annotation: N/A; putative formula: C6H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_32_P-SW-Pt-Inc_2__248:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341661 SCANS=20122 66.829498 169.0 66.855797 170.0 71.013603 224.0 85.029503 232.0 87.2005 199.0 93.610901 172.0 94.502998 165.0 109.113602 185.0 113.024696 999.0 122.364998 169.0 123.0895 184.0 131.245407 171.0 144.746796 190.0 144.839996 209.0 148.018799 203.0 148.914703 193.0 155.593399 179.0 161.045898 817.0 179.056503 308.0 286.066315 209.0 341.1091 277.0 387.660004 212.0 615.661926 237.0 665.214478 506.0 670.742004 252.0 797.25592 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341662 PEPMASS=367.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:7711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341662 SCANS=20123 59.013 86.0 60.992298 18.0 67.018204 23.0 71.0131 72.0 85.028999 17.0 87.008202 64.0 89.023903 104.0 93.034203 251.0 94.037498 12.0 95.049797 938.0 95.053001 14.0 96.0532 70.0 101.024002 27.0 111.044899 43.0 113.0243 20.0 116.050598 15.0 119.035004 11.0 121.029297 271.0 122.0327 15.0 134.037094 48.0 137.024307 12.0 142.066101 112.0 143.069305 23.0 147.045105 108.0 149.060699 12.0 155.034805 18.0 173.045303 271.0 174.048904 19.0 177.018997 21.0 186.055893 97.0 187.059006 11.0 191.056 999.0 192.059296 86.0 193.0504 79.0 204.066299 62.0 205.069794 12.0 217.086807 455.0 218.090195 80.0 247.025101 10.0 249.040604 11.0 264.027191 22.0 366.118988 56.0 367.10379 11.0 367.122406 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341663 PEPMASS=369.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.1902 Da; putative annotation: N/A; putative formula: C14H24O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:9314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341663 SCANS=20124 57.0331 40.0 59.012402 383.0 71.012299 105.0 72.9916 84.0 73.028 76.0 75.007202 66.0 78.957497 61.0 81.032997 37.0 83.048599 105.0 85.027901 239.0 89.022797 59.0 95.0121 83.0 99.007103 73.0 103.002296 57.0 109.064102 46.0 111.1782 30.0 113.022697 582.0 115.038597 47.0 117.017998 36.0 121.027901 48.0 121.064301 42.0 129.017395 27.0 131.033707 43.0 133.011993 31.0 139.075104 55.0 141.014603 28.0 143.069702 53.0 145.096405 70.0 149.131805 331.0 152.995102 30.0 155.069397 41.0 163.111404 173.0 169.085297 89.0 175.0233 104.0 193.033493 389.0 193.121902 131.0 195.100601 47.0 205.158096 38.0 207.101501 117.0 223.338593 48.0 245.189499 118.0 287.992889 28.0 289.179413 50.0 315.195404 60.0 325.200592 30.0 333.2034 35.0 351.216187 50.0 369.169495 70.0 369.226105 999.0 369.273407 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341664 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 182.0939 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D5_244:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341664 SCANS=20125 53.9473 33.0 59.013199 999.0 61.028801 326.0 71.013298 294.0 72.914597 32.0 73.028999 92.0 77.549896 34.0 85.029099 95.0 89.024002 157.0 101.0243 301.0 105.055603 276.0 105.9757 46.0 113.0242 42.0 131.034805 86.0 149.081406 49.0 163.061203 405.0 225.132507 41.0 237.133194 134.0 247.390701 45.0 270.327209 42.0 301.128296 61.0 325.18631 239.0 345.155701 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341665 PEPMASS=791.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 396.1421 Da; putative annotation: N/A; putative formula: C19H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3295:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341665 SCANS=20126 204.042297 51.0 245.081299 15.0 247.096802 204.0 259.089905 15.0 272.536194 10.0 275.092804 619.0 305.103302 30.0 341.929291 12.0 395.137207 999.0 396.140106 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341666 PEPMASS=604.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 423.1751 Da; putative annotation: N/A; putative formula: C28H26NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341666 SCANS=20127 54.919701 24.0 55.488998 25.0 59.0135 78.0 69.077103 25.0 71.013702 99.0 73.029297 108.0 83.013496 42.0 89.024399 140.0 97.029297 85.0 101.024399 477.0 103.039803 32.0 115.040398 33.0 116.035004 66.0 119.034798 115.0 125.025101 42.0 141.474503 37.0 143.035095 75.0 145.050003 58.0 161.045197 356.0 163.061005 258.0 205.071701 999.0 247.082397 259.0 270.293915 32.0 302.641296 33.0 325.113312 156.0 325.204315 31.0 365.546387 32.0 367.124786 162.0 396.681213 32.0 409.135712 341.0 551.371277 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341667 PEPMASS=491.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 168.0285 Da; putative annotation: N/A; putative formula: C5H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341667 SCANS=20128 78.958801 116.0 96.969597 43.0 111.019897 54.0 210.980499 17.0 210.985703 16.0 211.001297 999.0 323.028503 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341668 PEPMASS=679.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 498.1584 Da; putative annotation: N/A; putative formula: C19H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341668 SCANS=20129 59.0135 98.0 71.013702 39.0 89.0243 147.0 101.0243 206.0 103.039902 19.0 113.0242 20.0 119.034798 145.0 143.035004 26.0 145.0504 33.0 163.061096 200.0 191.055496 12.0 205.071594 999.0 247.082108 227.0 307.102509 14.0 325.113892 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341669 PEPMASS=163.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 18.0002 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:2624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341669 SCANS=20130 107.047897 157.0 119.010597 220.0 119.049896 165.0 133.024597 466.0 134.033707 497.0 145.031204 243.0 145.886505 183.0 162.029205 64.0 162.833298 612.0 163.035904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341670 PEPMASS=595.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 254.2275 Da; putative annotation: N/A; putative formula: C15H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096824_n:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341670 SCANS=20131 50.445499 92.0 55.041599 100.0 58.588001 101.0 59.012199 584.0 68.732002 123.0 71.012199 243.0 71.273102 128.0 72.777397 109.0 85.027702 144.0 87.043602 166.0 89.022903 252.0 101.022598 237.0 112.983803 197.0 117.192001 119.0 143.414993 133.0 174.955307 156.0 195.063995 153.0 209.077499 198.0 221.066299 271.0 271.227905 431.0 433.279785 668.0 595.33667 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341671 PEPMASS=697.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 486.1172 Da; putative annotation: N/A; putative formula: C25H26O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:8795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341671 SCANS=20132 54.540798 22.0 58.451302 24.0 59.012501 143.0 60.062401 25.0 61.9869 421.0 66.927399 27.0 68.312698 26.0 71.012398 122.0 73.028 30.0 89.022903 183.0 90.026199 27.0 92.177399 53.0 99.4086 28.0 101.023102 62.0 107.275902 26.0 108.894096 28.0 110.393402 31.0 113.0233 52.0 119.034203 45.0 119.945602 117.0 123.043701 31.0 125.023201 73.0 129.974396 100.0 137.023499 49.0 140.695999 31.0 146.964706 75.0 161.044693 42.0 174.955704 33.0 179.055206 166.0 201.016403 76.0 211.076096 999.0 212.079193 118.0 289.072601 33.0 327.087891 120.0 425.022705 53.0 438.02301 29.0 545.064209 46.0 578.134094 39.0 660.960571 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341672 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 236.0541 Da; putative annotation: N/A; putative formula: C9H16O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341672 SCANS=20133 57.0345 63.0 59.013699 395.0 71.013901 365.0 72.993202 269.0 73.029602 416.0 75.008904 145.0 78.919098 70.0 78.959198 201.0 80.965302 61.0 83.014 131.0 85.029602 553.0 86.025002 58.0 87.008904 379.0 89.024498 251.0 95.013901 110.0 96.960197 463.0 96.969704 149.0 97.029602 94.0 99.009003 211.0 99.045403 67.0 100.040604 64.0 101.024498 669.0 103.0037 92.0 111.008904 295.0 113.024597 999.0 115.040199 122.0 117.019501 78.0 125.024597 112.0 127.040298 308.0 129.019608 230.0 131.035202 75.0 139.003998 138.0 143.0354 159.0 145.050797 371.0 157.014496 74.0 161.0457 109.0 171.006805 156.0 171.030197 164.0 175.025497 123.0 189.041107 73.0 193.072403 82.0 243.098999 59.0 321.083099 92.0 339.13031 65.0 353.14679 118.0 355.064697 62.0 399.053802 198.0 399.094208 281.0 399.1315 68.0 399.151489 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341673 PEPMASS=251.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341673 SCANS=20134 89.025101 447.0 92.050201 999.0 116.050102 306.0 119.048599 516.0 142.067795 169.0 163.0439 121.0 171.094894 743.0 215.082596 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341674 PEPMASS=475.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341674 SCANS=20135 59.0131 46.0 60.072899 33.0 63.827301 33.0 71.013298 84.0 71.900703 35.0 78.420403 34.0 81.301697 37.0 83.049797 66.0 85.029099 86.0 89.024002 68.0 99.008499 42.0 105.088303 34.0 107.4487 34.0 107.811302 33.0 109.029503 68.0 113.024498 138.0 121.029503 326.0 125.024399 60.0 127.272102 35.0 129.5392 36.0 135.045105 68.0 147.816406 38.0 157.565094 36.0 169.014099 86.0 191.107605 435.0 192.111603 81.0 203.071396 95.0 205.087097 192.0 246.082504 36.0 273.106201 35.0 284.032715 185.0 285.037292 38.0 296.056488 74.0 299.055695 310.0 301.035095 213.0 313.144501 999.0 314.148407 282.0 314.197906 42.0 315.160492 619.0 324.611389 36.0 325.107605 179.0 327.123505 317.0 392.423492 38.0 408.016907 36.0 409.637604 38.0 421.684814 35.0 431.09729 50.0 437.566101 40.0 447.149506 42.0 466.369995 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341675 PEPMASS=411.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 37.9685 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:6476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341675 SCANS=20136 82.033897 11.0 103.056602 12.0 104.062401 12.0 109.046097 16.0 110.063599 32.0 112.042099 13.0 113.0737 16.0 125.870499 20.0 127.052498 77.0 127.869698 38.0 128.0345 14.0 128.052505 10.0 128.057999 26.0 141.863693 11.0 147.0457 49.0 148.048004 24.0 163.085999 44.0 164.072601 77.0 164.088898 52.0 165.071899 23.0 165.079498 54.0 180.050293 40.0 181.103699 55.0 182.100403 22.0 206.097 24.0 207.096603 43.0 217.133499 36.0 218.139099 80.0 225.109497 54.0 231.117996 46.0 232.119507 108.0 262.130493 37.0 279.097198 15.0 302.158508 10.0 329.171814 93.0 371.96579 17.0 373.162811 999.0 373.22641 35.0 411.096588 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341676 PEPMASS=1004.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 825.6265 Da; putative annotation: N/A; putative formula: C54H83NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:7613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341676 SCANS=20137 71.012199 719.0 73.027802 127.0 81.0327 10.0 83.012199 50.0 85.027901 153.0 87.007301 56.0 89.022797 838.0 92.926598 40.0 95.012398 85.0 97.028099 67.0 99.007401 20.0 101.023003 999.0 113.023102 482.0 115.039001 14.0 119.033699 611.0 131.033707 20.0 143.033997 131.0 161.044601 117.0 167.072098 12.0 179.055496 221.0 198.693893 12.0 221.066498 65.0 221.506805 10.0 223.760605 11.0 235.784698 11.0 241.534302 11.0 291.268097 12.0 308.29599 23.0 309.279602 70.0 315.853607 12.0 334.312103 76.0 376.320709 15.0 379.939392 11.0 413.657013 11.0 435.522186 11.0 583.065002 11.0 644.600708 19.0 664.809692 11.0 867.987305 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341677 PEPMASS=719.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 499.2675 Da; putative annotation: N/A; putative formula: C27H37N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341677 SCANS=20138 58.8438 101.0 59.012402 131.0 60.6628 100.0 65.455597 96.0 68.774597 91.0 70.1465 101.0 89.0233 178.0 92.6567 239.0 92.662598 528.0 100.038902 577.0 101.023499 447.0 104.124702 113.0 119.033897 662.0 160.060699 213.0 198.506699 116.0 220.083099 220.0 230.702103 118.0 230.745407 118.0 237.766296 134.0 307.511993 125.0 330.576385 148.0 399.6026 132.0 410.203308 640.0 545.938721 141.0 588.082397 118.0 631.294373 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341678 PEPMASS=372.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of O-Acetyl-L-serine - 30.0 eV (delta mass: 226.231 Da; putative annotation: N/A; putative formula: C15H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:5468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341678 SCANS=20139 59.012402 23.0 60.991699 18.0 61.987202 20.0 70.028503 22.0 72.007599 10.0 72.044098 40.0 74.023399 874.0 75.779099 10.0 78.403503 11.0 84.044403 311.0 84.388901 12.0 100.038902 46.0 102.055 57.0 104.034103 694.0 116.0252 14.0 116.0336 999.0 116.042999 16.0 146.045197 219.0 166.347397 12.0 285.242889 50.0 292.264313 90.0 324.256409 82.0 342.266998 293.0 354.265991 14.0 372.277008 215.0 372.318604 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341679 PEPMASS=741.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 530.2515 Da; putative annotation: N/A; putative formula: C29H38O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:8_Schmitt_Kopplin_A45M_Neg_MS2_1_28_07_2021:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341679 SCANS=20140 400.233185 149.0 453.1586 276.0 529.236206 276.0 619.28833 276.0 627.254272 276.0 663.298889 276.0 663.304077 276.0 695.263977 276.0 695.266724 276.0 695.271973 276.0 695.274719 276.0 695.282776 425.0 695.288208 425.0 695.309692 276.0 695.325928 574.0 695.336609 574.0 695.34198 425.0 695.360779 276.0 695.371582 276.0 697.283386 276.0 697.334595 425.0 705.273926 276.0 709.287476 276.0 741.184326 276.0 741.200989 425.0 741.20929 276.0 741.226013 574.0 741.228821 574.0 741.234314 574.0 741.242676 850.0 741.250977 574.0 741.25647 574.0 741.264893 574.0 741.273193 574.0 741.278687 574.0 741.281616 574.0 741.295471 999.0 741.30658 425.0 741.312073 850.0 741.320374 850.0 741.331482 425.0 741.337097 425.0 741.342712 701.0 741.348206 850.0 741.353821 425.0 741.359314 425.0 741.367676 425.0 741.375977 276.0 741.387085 276.0 741.395386 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341680 PEPMASS=257.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341680 SCANS=20141 59.014702 568.0 73.031403 19.0 77.039497 35.0 78.918701 10.0 88.041199 974.0 88.051903 16.0 93.037201 16.0 121.029099 47.0 122.060501 13.0 123.059998 19.0 125.029701 79.0 137.064606 27.0 151.052795 49.0 153.065796 21.0 153.078003 21.0 168.065994 29.0 169.134705 111.0 172.098801 138.0 195.070099 51.0 195.114197 75.0 197.043396 24.0 213.078201 33.0 213.125198 999.0 239.105103 44.0 257.069305 168.0 257.116913 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341681 PEPMASS=669.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 312.1366 Da; putative annotation: N/A; putative formula: C12H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:4312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341681 SCANS=20142 78.959396 57.0 152.996597 108.0 179.108902 60.0 245.123398 16.0 245.155807 307.0 255.233704 230.0 271.135498 63.0 277.217804 78.0 289.145599 999.0 295.208588 15.0 311.202301 68.0 313.218414 103.0 339.197906 227.0 357.208313 972.0 391.2258 24.0 409.235199 20.0 413.212006 11.0 669.341919 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341682 PEPMASS=231.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 53.987 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_C6_676:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341682 SCANS=20143 52.545898 11.0 54.569698 11.0 59.0131 478.0 59.016102 21.0 60.6553 12.0 66.4636 12.0 71.013199 39.0 72.992302 28.0 75.008102 298.0 87.008202 38.0 89.0242 18.0 91.039703 64.0 101.041397 38.0 102.331398 14.0 103.003502 286.0 117.0364 253.0 117.357201 16.0 119.031998 304.0 120.969902 21.0 138.980103 143.0 149.134903 14.0 156.895493 25.0 156.942902 41.0 166.620895 15.0 177.040405 227.0 191.059799 21.0 191.073105 999.0 213.0177 23.0 230.979599 39.0 231.028397 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341683 PEPMASS=739.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 572.1526 Da; putative annotation: N/A; putative formula: C26H24N10O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341683 SCANS=20144 57.0345 93.0 60.543999 64.0 67.992996 69.0 71.050697 66.0 71.791199 78.0 74.726898 70.0 81.034599 409.0 83.013702 149.0 93.034698 134.0 95.013901 82.0 95.050102 117.0 97.029701 195.0 99.045403 196.0 100.9244 90.0 109.0299 422.0 117.933098 80.0 121.0299 124.0 123.045303 416.0 125.024597 735.0 125.032799 131.0 133.0298 176.0 137.024597 392.0 149.025101 135.0 151.040405 200.0 161.024704 305.0 163.004196 168.0 163.041595 91.0 164.012497 103.0 165.018494 104.0 167.035202 999.0 175.040604 146.0 177.019196 217.0 179.034393 114.0 187.039993 174.0 197.045807 345.0 205.050598 96.0 245.081802 90.0 269.044586 90.0 271.995392 92.0 281.047607 100.0 289.071289 544.0 299.056488 120.0 315.051788 117.0 349.185913 97.0 363.200195 96.0 449.0867 229.0 479.100098 137.0 509.068298 111.0 648.681519 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341684 PEPMASS=415.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Quinolinamine, 6-[(1,1-dimethylethyl)sulfonyl]-N-(5-fluoro-1H-indazol-3-yl)- (delta mass: 18.0135 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC11:scan:11795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341684 SCANS=20145 211.156204 71.0 276.093994 478.0 277.090302 492.0 279.109497 71.0 309.041595 999.0 397.115387 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341685 PEPMASS=612.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 271.0554 Da; putative annotation: N/A; putative formula: C8H9N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341685 SCANS=20146 59.0135 181.0 59.013901 220.0 59.014301 155.0 67.338997 187.0 67.3396 324.0 67.340103 426.0 67.340599 321.0 67.341103 166.0 87.007599 221.0 87.0084 326.0 87.009201 299.0 87.009903 184.0 89.023102 149.0 89.023903 238.0 89.024696 235.0 89.025497 146.0 96.959801 148.0 113.0243 154.0 116.925499 299.0 116.926697 628.0 116.927902 979.0 116.9291 999.0 116.930298 641.0 116.931503 298.0 161.045105 148.0 179.053802 232.0 179.056 302.0 179.058304 228.0 179.108002 161.0 197.115707 154.0 197.118301 190.0 223.130096 259.0 223.133301 389.0 223.136398 361.0 223.139603 221.0 241.138504 267.0 241.142105 440.0 241.145599 501.0 241.1492 344.0 241.152695 179.0 267.118195 161.0 267.122406 250.0 267.126495 240.0 267.130615 154.0 341.094513 198.0 341.100494 394.0 341.106415 588.0 341.112396 542.0 341.118408 335.0 341.12439 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341686 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341686 SCANS=20147 51.118801 90.0 59.013 187.0 69.0336 95.0 71.012901 164.0 71.102203 86.0 72.992302 344.0 73.028603 229.0 75.007797 999.0 79.956596 101.0 80.964302 295.0 81.0336 108.0 81.870102 79.0 85.028603 203.0 87.007698 373.0 87.044098 108.0 89.023697 93.0 95.048897 137.0 97.028297 96.0 97.065804 84.0 99.044403 182.0 101.0233 102.0 111.044403 89.0 112.026199 87.0 113.023598 179.0 115.0392 119.0 117.019302 83.0 121.065598 78.0 123.0439 92.0 125.059898 138.0 127.039001 96.0 129.019104 98.0 131.034393 172.0 137.059998 133.0 139.076004 200.0 151.074997 115.0 157.050507 120.0 161.095093 82.0 162.038895 79.0 165.092499 88.0 175.112305 127.0 219.914398 358.0 219.941193 162.0 271.109009 145.0 303.093903 97.0 303.1315 133.0 311.115204 113.0 327.162292 87.0 329.124512 797.0 347.085205 446.0 347.132202 976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341687 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_2:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341687 SCANS=20148 57.033401 130.0 59.012901 727.0 71.012802 388.0 72.992104 166.0 73.028397 309.0 75.007896 110.0 78.958099 95.0 80.963997 125.0 81.033401 78.0 83.012901 174.0 85.028503 892.0 85.999901 101.0 87.007599 87.0 87.044098 98.0 89.023499 116.0 97.028198 164.0 98.024498 80.0 99.007797 161.0 99.044197 84.0 101.023499 485.0 109.028801 71.0 110.023399 130.0 113.023201 471.0 115.039101 191.0 123.044098 85.0 124.039902 84.0 125.023003 114.0 145.050095 121.0 148.076599 96.0 152.070007 88.0 160.059692 78.0 160.841705 121.0 177.076401 999.0 178.086304 83.0 190.086197 76.0 220.397903 410.0 247.099503 107.0 291.127686 87.0 303.162598 85.0 309.102509 290.0 335.079102 93.0 353.091614 564.0 353.135406 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341688 PEPMASS=1133.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 954.4829 Da; putative annotation: N/A; putative formula: C62H70N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341688 SCANS=20149 83.012604 73.0 85.024002 28.0 85.028198 207.0 86.055496 32.0 87.007401 46.0 89.023201 538.0 95.012802 64.0 99.007103 41.0 101.023201 786.0 108.358299 29.0 112.984497 57.0 113.023201 524.0 119.033798 244.0 119.087799 31.0 125.0233 85.0 131.033707 168.0 143.033905 124.0 159.029297 57.0 161.044601 484.0 179.055206 301.0 181.800705 36.0 221.066101 401.0 227.557007 35.0 231.274796 33.0 250.922806 36.0 305.0896 52.0 323.098114 75.0 485.150604 101.0 589.375122 40.0 598.552429 36.0 601.374512 196.0 602.375183 73.0 643.383179 252.0 644.387817 102.0 679.02887 38.0 713.677002 42.0 763.424988 139.0 764.437988 67.0 985.507324 62.0 1087.533203 999.0 1088.534058 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341689 PEPMASS=351.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 158.1101 Da; putative annotation: N/A; putative formula: C12H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341689 SCANS=20150 57.033401 843.0 59.012501 999.0 60.992001 170.0 71.012398 259.0 71.0494 187.0 72.991798 195.0 73.028 406.0 73.0364 125.0 80.963997 130.0 83.048698 228.0 85.028503 221.0 87.007599 282.0 95.049004 225.0 96.958504 228.0 97.027702 383.0 99.0439 251.0 109.0644 283.0 111.043404 302.0 111.078697 130.0 113.022598 171.0 121.064697 278.0 123.043404 173.0 123.080299 139.0 125.058899 267.0 135.0793 340.0 137.059906 207.0 137.094894 124.0 138.054199 154.0 140.070801 132.0 147.079193 214.0 151.074997 184.0 152.068405 148.0 161.0961 211.0 163.073898 146.0 175.078003 168.0 175.110107 293.0 177.088699 174.0 177.125504 157.0 178.287796 151.0 191.104095 185.0 199.108994 134.0 201.126297 527.0 203.106796 195.0 205.121796 165.0 219.137299 250.0 245.113495 264.0 245.163193 153.0 263.126312 441.0 307.151886 242.0 351.128815 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341690 PEPMASS=475.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 44.0627 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_105:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341690 SCANS=20151 182.906097 27.0 211.094101 26.0 255.216797 29.0 264.717194 28.0 272.986511 56.0 279.231293 26.0 283.252197 39.0 318.999512 33.0 325.333588 48.0 336.140686 24.0 338.62439 33.0 340.351715 29.0 341.274994 43.0 346.826599 25.0 349.111786 24.0 351.083191 26.0 353.05481 35.0 355.178802 107.0 357.251495 63.0 359.062408 47.0 362.580414 23.0 369.298492 145.0 384.786987 57.0 387.186188 263.0 389.419403 60.0 395.287201 49.0 398.468506 104.0 399.170807 54.0 401.188812 35.0 407.129913 156.0 413.285492 134.0 415.222595 63.0 416.2341 28.0 427.00061 36.0 429.008698 221.0 429.555115 47.0 430.306305 168.0 431.172211 999.0 432.255493 25.0 437.19101 77.0 439.195892 187.0 442.785187 53.0 443.37851 56.0 447.391113 35.0 452.605804 52.0 453.353607 82.0 456.137207 33.0 457.291809 366.0 466.074402 34.0 475.009705 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341691 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341691 SCANS=20152 57.0336 92.0 59.012901 999.0 71.012703 477.0 72.992203 342.0 73.028503 294.0 75.007896 403.0 83.012703 225.0 83.049202 92.0 85.028503 587.0 87.007797 295.0 87.044296 84.0 89.023399 219.0 95.012703 111.0 97.028503 108.0 99.044197 161.0 101.0233 485.0 103.038803 102.0 109.028397 114.0 109.065201 80.0 111.007698 115.0 111.043999 132.0 112.015701 88.0 113.023598 185.0 115.0392 108.0 123.044098 81.0 127.039299 163.0 129.018707 147.0 136.075104 74.0 137.023499 77.0 138.054993 123.0 139.039093 81.0 145.049896 76.0 175.087494 208.0 177.076401 365.0 192.1026 79.0 193.097702 97.0 203.1185 163.0 221.253906 250.0 231.0867 85.0 235.072006 220.0 247.080399 104.0 261.123688 379.0 277.128601 186.0 279.098785 109.0 279.132996 276.0 287.112701 94.0 303.152008 82.0 305.114288 164.0 323.087585 376.0 323.128693 986.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341692 PEPMASS=337.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 126.0222 Da; putative annotation: N/A; putative formula: C8H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341692 SCANS=20153 55.017899 90.0 57.033501 146.0 59.012798 500.0 69.033501 113.0 71.012703 485.0 72.992104 211.0 73.028503 304.0 75.007797 742.0 81.0336 227.0 83.012901 339.0 85.028503 413.0 87.007797 457.0 89.023499 137.0 95.012703 175.0 97.028397 261.0 99.007698 269.0 99.044098 86.0 100.9869 116.0 101.0233 481.0 109.028503 89.0 110.023399 93.0 111.044197 101.0 113.023003 383.0 115.002403 103.0 115.039101 167.0 117.018501 91.0 125.023598 208.0 127.039101 130.0 129.018204 103.0 133.796295 76.0 141.0298 109.0 142.997803 102.0 143.034195 73.0 149.059204 76.0 152.784103 76.0 159.028595 129.0 161.081299 86.0 167.033905 110.0 173.045303 103.0 175.024704 82.0 176.071198 87.0 189.039993 132.0 225.675598 126.0 249.121399 92.0 261.088806 146.0 275.101807 106.0 275.136414 97.0 279.108093 161.0 293.11319 404.0 337.103607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341693 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 324.1076 Da; putative annotation: Lactose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC10:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341693 SCANS=20154 161.040802 395.0 161.042801 281.0 161.0448 999.0 161.046799 340.0 161.046799 388.0 161.046799 674.0 161.050797 512.0 162.050598 311.0 179.0513 384.0 179.053497 422.0 179.057693 353.0 179.059799 269.0 221.064697 424.0 221.069397 350.0 281.080109 457.0 281.082794 346.0 281.088104 275.0 281.09079 275.0 281.09079 285.0 323.100891 353.0 341.108185 309.0 341.108185 334.0 341.108185 353.0 341.111115 287.0 341.111115 562.0 341.114014 277.0 341.114014 281.0 341.114014 300.0 341.117004 269.0 341.117004 296.0 383.090088 443.0 383.105713 275.0 383.11499 287.0 383.118103 260.0 383.118103 275.0 383.118103 395.0 383.118103 615.0 425.129211 424.0 426.142212 294.0 443.145996 302.0 545.12738 260.0 545.168213 306.0 545.179321 319.0 545.183105 266.0 545.183105 369.0 587.1828 374.0 587.186707 319.0 587.186707 418.0 587.190491 300.0 588.192078 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341694 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 268.0946 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341694 SCANS=20155 71.013802 306.0 73.029404 172.0 83.013901 57.0 85.029404 198.0 87.008797 35.0 89.024399 168.0 95.014 43.0 97.029701 46.0 99.009003 48.0 101.024399 448.0 103.0401 66.0 108.021797 90.0 109.029602 84.0 113.024498 197.0 115.0401 67.0 119.035004 68.0 125.024498 227.0 131.034897 68.0 143.034897 64.0 145.050797 50.0 147.911102 35.0 147.921494 75.0 147.930801 64.0 147.939896 36.0 149.024506 115.0 151.040298 49.0 152.011505 170.0 153.019302 60.0 159.029999 74.0 161.045593 302.0 163.061295 491.0 164.047897 134.0 179.056503 51.0 190.063705 92.0 202.078796 999.0 202.095993 196.0 202.100601 137.0 205.071899 64.0 205.0867 67.0 208.037598 57.0 223.061295 218.0 223.097794 45.0 239.092606 47.0 265.093414 62.0 269.10321 334.0 385.149597 76.0 385.186615 103.0 431.119812 297.0 431.156006 809.0 431.191315 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341695 PEPMASS=424.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Omeprazole (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_44_Top10_NEG:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341695 SCANS=20156 57.974701 67.0 57.975201 93.0 57.975601 78.0 57.976002 38.0 79.955498 67.0 79.9562 167.0 79.956902 277.0 79.957497 329.0 79.958199 235.0 79.9589 126.0 95.950203 48.0 95.951103 89.0 95.952003 127.0 95.952904 109.0 95.953697 64.0 96.958504 93.0 96.959396 163.0 96.960297 218.0 96.961197 173.0 96.962097 99.0 150.992706 43.0 150.994507 93.0 150.996201 147.0 150.998001 151.0 150.999802 99.0 151.001495 48.0 178.984604 88.0 178.986893 322.0 178.989197 653.0 178.991394 999.0 178.993698 971.0 178.996002 619.0 178.998199 290.0 179.000504 81.0 194.007599 50.0 194.010193 168.0 194.012802 313.0 194.015305 447.0 194.017899 393.0 194.020493 239.0 194.022995 98.0 273.964996 95.0 273.969299 164.0 273.973602 199.0 273.977905 143.0 273.982208 76.0 424.053986 80.0 424.062286 126.0 424.070587 121.0 424.078888 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341696 PEPMASS=385.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 174.1066 Da; putative annotation: N/A; putative formula: C9H18OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341696 SCANS=20157 59.012699 250.0 68.995697 250.0 71.050102 250.0 83.049599 250.0 111.045403 250.0 113.024002 375.0 161.098495 250.0 163.109695 250.0 165.093903 250.0 173.098694 250.0 179.069794 250.0 181.088196 375.0 185.096405 250.0 191.097198 125.0 191.143799 125.0 197.099197 125.0 203.110992 250.0 203.144501 250.0 205.122803 250.0 221.154007 250.0 247.133698 250.0 297.11319 250.0 297.155396 250.0 297.180115 250.0 309.168915 250.0 323.18631 250.0 339.143707 250.0 339.153107 375.0 339.187012 250.0 341.155487 250.0 341.159302 375.0 341.180115 375.0 341.195099 375.0 349.163086 250.0 367.126801 250.0 385.100311 250.0 385.116394 250.0 385.134399 999.0 385.138397 375.0 385.142395 375.0 385.148407 749.0 385.154388 500.0 385.166412 250.0 385.168396 250.0 385.172485 500.0 385.184387 500.0 385.188507 500.0 385.196503 250.0 385.198486 250.0 385.222504 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341697 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341697 SCANS=20158 53.038502 82.0 59.012798 743.0 62.98 88.0 69.033997 112.0 71.012802 146.0 73.028702 149.0 87.007797 93.0 89.023399 999.0 94.484901 91.0 97.028603 168.0 99.008003 211.0 101.023399 158.0 113.023598 126.0 127.040001 109.0 127.050797 255.0 128.034607 92.0 129.018707 164.0 141.018906 211.0 146.657196 100.0 161.045105 161.0 163.060898 518.0 163.073898 109.0 178.213898 104.0 201.040405 347.0 222.448395 131.0 251.1138 447.0 279.146698 691.0 297.062805 115.0 297.108398 294.0 297.156891 719.0 297.194092 234.0 297.243805 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341698 PEPMASS=337.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 128.091 Da; putative annotation: N/A; putative formula: C2H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_A_NEG:scan:5207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341698 SCANS=20159 181.084702 23.0 183.1008 14.0 209.079498 999.0 269.130402 11.0 293.212494 15.0 319.229401 15.0 337.159698 47.0 337.201508 48.0 337.245209 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341699 PEPMASS=305.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 114.0257 Da; putative annotation: N/A; putative formula: C4H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341699 SCANS=20160 55.019001 683.0 57.034599 189.0 59.014 999.0 69.034698 422.0 71.014 942.0 72.992996 223.0 83.013802 196.0 85.029602 356.0 87.008698 231.0 89.024498 591.0 97.029404 411.0 99.045502 127.0 101.024498 483.0 113.0243 568.0 113.267403 110.0 119.035202 314.0 125.024399 877.0 141.019394 223.0 143.0354 617.0 215.554794 246.0 218.442795 110.0 304.821106 241.0 305.044708 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341700 PEPMASS=445.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 276.2084 Da; putative annotation: N/A; putative formula: C12H29N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:7282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341700 SCANS=20161 108.020203 13.0 121.028 18.0 122.035896 23.0 123.043701 199.0 123.052803 10.0 137.022995 11.0 149.023102 18.0 150.031006 377.0 151.038803 999.0 152.042007 14.0 235.170303 14.0 275.200714 11.0 293.211792 17.0 401.267487 17.0 427.248505 336.0 428.248993 13.0 445.258698 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341701 PEPMASS=889.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 728.224 Da; putative annotation: N/A; putative formula: C40H36N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:6059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341701 SCANS=20162 71.012299 407.0 71.012802 733.0 71.013397 999.0 71.014 816.0 71.014503 486.0 71.015099 178.0 83.013397 142.0 85.028297 158.0 85.029099 241.0 85.0298 229.0 85.030502 145.0 87.008301 132.0 89.023102 211.0 89.023903 341.0 89.024696 367.0 89.025497 243.0 97.028503 149.0 97.029503 196.0 97.030403 149.0 101.021698 134.0 101.022697 348.0 101.023598 581.0 101.024597 668.0 101.025497 468.0 101.026497 249.0 113.022598 152.0 113.023804 228.0 113.024902 215.0 113.026001 139.0 161.041794 309.0 161.043701 526.0 161.045593 654.0 161.047607 490.0 161.0495 279.0 179.051605 152.0 179.053802 266.0 179.056107 345.0 179.058395 264.0 179.060699 152.0 221.060394 142.0 221.063507 245.0 221.066696 309.0 221.069794 229.0 323.096497 136.0 323.10199 151.0 383.106995 316.0 383.114105 519.0 383.121185 572.0 383.128387 391.0 383.135498 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341702 PEPMASS=373.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 198.0962 Da; putative annotation: N/A; putative formula: C14H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110092_neg:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341702 SCANS=20163 71.050003 10.0 72.992897 23.0 75.008499 10.0 101.024399 119.0 175.097504 999.0 285.149902 15.0 305.055908 37.0 329.139191 30.0 329.176086 16.0 373.129791 29.0 373.163788 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341703 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 59.0366 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E8_n:scan:24 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341703 SCANS=20164 52.857101 40.0 53.1749 33.0 54.968498 38.0 57.609798 33.0 58.0284 188.0 58.201302 31.0 58.9035 32.0 59.012402 54.0 60.967899 34.0 66.148697 35.0 68.208298 39.0 71.012299 50.0 72.024597 35.0 73.724701 38.0 79.003502 40.0 81.568497 39.0 83.718903 41.0 86.038803 42.0 103.002403 55.0 103.9189 51.0 108.044197 140.0 133.052505 52.0 136.3853 52.0 144.044006 118.0 149.107101 71.0 153.0159 56.0 160.085205 43.0 162.055099 999.0 176.479401 41.0 177.102295 145.0 193.097504 51.0 220.983704 49.0 221.092697 93.0 221.154099 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341704 PEPMASS=544.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 375.2601 Da; putative annotation: N/A; putative formula: C23H37NOS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_74:scan:26958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341704 SCANS=20165 151.034195 958.0 480.289886 999.0 480.303802 712.0 498.307495 857.0 499.308197 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341705 PEPMASS=334.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 141.9448 Da; putative annotation: N/A; putative formula: C4H-1O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:5041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341705 SCANS=20166 53.205799 17.0 57.032902 16.0 59.009499 23.0 59.012402 216.0 71.012299 129.0 72.9916 137.0 73.028 49.0 74.023201 23.0 75.007202 244.0 79.955597 45.0 82.613899 15.0 85.028 172.0 87.007103 71.0 87.764503 17.0 89.022797 361.0 95.012199 34.0 99.006897 30.0 100.903702 21.0 101.022598 64.0 101.059097 62.0 102.944603 20.0 103.0019 87.0 104.803596 17.0 113.022697 355.0 116.009697 27.0 117.017303 22.0 121.027901 42.0 131.033096 63.0 133.012299 31.0 154.886902 30.0 157.012695 26.0 158.080307 39.0 171.026001 140.0 175.022598 27.0 176.986694 40.0 185.996399 20.0 187.005402 53.0 189.481705 15.0 193.0336 279.0 200.983994 82.0 208.987198 44.0 209.983307 43.0 226.997803 227.0 240.976593 18.0 252.977203 766.0 253.972702 170.0 265.046387 72.0 270.987091 36.0 335.049896 42.0 335.133087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341706 PEPMASS=297.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_AB8n2_Ac10_1_TP6i:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341706 SCANS=20167 68.995499 13.0 112.985397 24.0 131.061203 51.0 147.056198 98.0 162.025497 511.0 163.0168 11.0 163.033295 999.0 164.0215 15.0 177.048904 295.0 183.011795 14.0 279.096008 89.0 297.106415 318.0 297.151001 34.0 297.242188 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341707 PEPMASS=223.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 73.9996 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:36_OS6_M_SAMPLE_Env_C12_Neg:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341707 SCANS=20168 71.012299 999.0 72.9916 536.0 73.028 253.0 75.007202 112.0 76.286598 79.0 79.7892 72.0 79.955902 370.0 80.963799 672.0 83.0121 105.0 85.028 177.0 87.0075 222.0 89.023003 498.0 93.971497 209.0 97.028 145.0 99.0075 96.0 101.023102 438.0 103.002296 921.0 105.018799 90.0 113.022797 308.0 121.443298 79.0 125.0233 112.0 133.012894 681.0 143.033401 132.0 163.023499 295.0 182.278397 96.0 223.045593 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341708 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 149.1046 Da; putative annotation: N/A; putative formula: C7H11N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341708 SCANS=20169 115.974602 61.0 116.011803 61.0 116.031601 64.0 116.050797 237.0 116.625603 123.0 127.992996 64.0 144.045807 321.0 162.056503 296.0 172.041 999.0 172.453506 84.0 172.582199 67.0 173.047699 156.0 262.120911 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341709 PEPMASS=425.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 212.1146 Da; putative annotation: N/A; putative formula: C12H21O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341709 SCANS=20170 116.069901 32.0 142.971695 59.0 149.108398 36.0 169.134094 262.0 193.098297 14.0 193.978607 41.0 197.1306 28.0 213.1241 385.0 226.156296 96.0 270.145111 65.0 324.147614 53.0 407.220306 20.0 407.234406 40.0 425.240295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341710 PEPMASS=526.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 185.0091 Da; putative annotation: N/A; putative formula: C3H8NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341710 SCANS=20171 145.005905 19.0 148.730804 31.0 148.740997 30.0 148.750702 102.0 148.761002 27.0 173.5448 148.0 181.838501 25.0 184.001495 999.0 197.150894 26.0 274.031494 35.0 286.033905 148.0 316.152313 26.0 341.110413 48.0 346.053589 58.0 364.066315 541.0 365.068787 46.0 406.075714 176.0 436.088989 289.0 466.098602 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341711 PEPMASS=591.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 362.3034 Da; putative annotation: N/A; putative formula: C21H38N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:3809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341711 SCANS=20172 58.887699 53.0 74.005898 174.0 78.957802 294.0 82.028801 197.0 107.060097 94.0 112.059601 70.0 125.0709 251.0 128.034393 826.0 151.050293 170.0 169.060898 703.0 171.076904 161.0 185.038406 637.0 194.377197 66.0 203.048798 167.0 205.825806 71.0 229.028793 999.0 280.916687 62.0 303.136993 72.0 303.169312 93.0 309.914215 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341712 PEPMASS=705.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 510.2319 Da; putative annotation: N/A; putative formula: C25H39N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341712 SCANS=20173 58.234001 23.0 59.012798 40.0 59.890499 27.0 61.083302 25.0 75.007698 28.0 85.028297 102.0 96.779297 25.0 99.007599 82.0 101.0597 366.0 113.023201 28.0 129.018295 234.0 154.823807 27.0 159.029297 151.0 177.039505 201.0 277.092102 50.0 279.10849 999.0 360.678009 31.0 375.522308 28.0 506.531799 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341713 PEPMASS=315.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 32.0188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:10136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341713 SCANS=20174 93.314796 27.0 109.220299 25.0 119.098999 24.0 173.546204 173.0 201.095306 41.0 214.100601 63.0 215.108307 36.0 227.110199 170.0 228.116699 30.0 241.125 41.0 255.144302 29.0 269.157593 152.0 270.164886 143.0 283.173309 571.0 284.176605 62.0 297.152008 51.0 297.189697 225.0 299.166504 45.0 315.200012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341714 PEPMASS=243.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 60.951 Da; putative annotation: N/A; putative formula: NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060130:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341714 SCANS=20175 58.4473 10.0 79.957397 175.0 80.956802 10.0 80.965202 36.0 81.953201 77.0 82.960999 12.0 127.051201 11.0 131.506104 15.0 131.510193 22.0 131.518707 15.0 131.530701 14.0 148.052795 77.0 149.056198 101.0 163.076202 528.0 164.079498 999.0 165.078598 17.0 165.084305 24.0 202.997604 11.0 229.013 42.0 230.005905 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341715 PEPMASS=901.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 734.207 Da; putative annotation: N/A; putative formula: C35H34N4O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:17500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341715 SCANS=20176 67.508499 52.0 83.012604 130.0 92.176598 153.0 96.760201 56.0 108.953903 61.0 109.028198 141.0 112.9842 137.0 123.0438 246.0 125.023201 588.0 129.974396 159.0 135.044006 93.0 146.964798 118.0 149.022202 62.0 151.003006 111.0 161.022705 96.0 166.025604 76.0 167.033997 999.0 167.717102 66.0 179.034607 308.0 183.855896 62.0 217.709 67.0 235.002594 61.0 255.299393 63.0 287.056885 354.0 289.071014 139.0 329.067291 133.0 577.135681 406.0 578.137878 145.0 699.321411 70.0 739.189026 318.0 740.193176 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341716 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 314.1735 Da; putative annotation: N/A; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:20158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341716 SCANS=20177 59.012402 598.0 61.9869 892.0 67.7603 136.0 71.012497 329.0 73.027901 220.0 87.007599 170.0 89.022903 293.0 92.179802 147.0 101.023102 450.0 102.955597 492.0 112.984596 177.0 119.033798 237.0 143.034302 266.0 148.383804 148.0 154.994797 187.0 163.059692 999.0 174.953506 207.0 183.138199 432.0 204.994202 150.0 205.070908 418.0 269.369202 158.0 285.207886 206.0 317.896912 167.0 320.840088 151.0 359.121185 205.0 449.239014 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341717 PEPMASS=259.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 81.9243 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF67_NEG:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341717 SCANS=20178 57.672401 14.0 60.121399 14.0 66.5065 15.0 67.4963 15.0 80.913902 21.0 80.916397 324.0 81.341698 16.0 82.877098 14.0 97.323799 15.0 98.385002 16.0 129.959 14.0 131.659805 16.0 134.054901 20.0 134.060699 331.0 136.047897 40.0 137.117401 18.0 142.972504 17.0 178.0504 999.0 180.037399 38.0 225.752502 14.0 230.286499 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341718 PEPMASS=354.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 205.0587 Da; putative annotation: N/A; putative formula: C7H11NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-6-456-3-R_IR02_rerun_258:scan:4998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341718 SCANS=20179 50.082199 175.0 50.573101 179.0 57.796799 181.0 59.0019 171.0 59.012299 218.0 71.012398 232.0 72.357201 205.0 84.007698 999.0 89.022903 821.0 90.704803 235.0 99.2061 212.0 101.023102 262.0 119.033798 411.0 147.610306 224.0 149.044296 591.0 179.055298 872.0 209.064499 257.0 269.088287 252.0 321.619904 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341719 PEPMASS=670.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 328.9611 Da; putative annotation: N/A; putative formula: C11H11N3O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341719 SCANS=20180 53.5378 67.0 59.012299 722.0 59.320301 78.0 59.880199 78.0 61.9869 143.0 64.849899 62.0 66.246399 62.0 66.248199 765.0 72.529701 92.0 72.994202 67.0 78.957703 109.0 84.585098 68.0 89.022903 327.0 89.366898 71.0 91.0205 502.0 92.926399 114.0 94.923698 137.0 101.023102 259.0 113.022797 80.0 115.038803 107.0 152.9944 361.0 165.039307 121.0 172.602997 68.0 179.054703 381.0 207.101593 72.0 255.231995 368.0 281.248108 392.0 283.265503 999.0 284.2677 612.0 301.444702 71.0 303.2323 149.0 326.187714 82.0 332.26709 112.0 341.108795 922.0 345.470215 68.0 419.256805 101.0 508.052094 69.0 601.363892 89.0 669.463196 108.0 670.063293 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341720 PEPMASS=421.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 242.0472 Da; putative annotation: N/A; putative formula: C7H16O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.HWS2_neg:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341720 SCANS=20181 89.0243 354.0 101.023697 235.0 113.025101 265.0 114.028999 62.0 119.0355 470.0 131.082901 104.0 143.0336 151.0 149.025208 168.0 150.031693 145.0 161.0439 170.0 163.035202 66.0 164.045593 92.0 165.054504 301.0 173.097794 63.0 179.056107 999.0 180.041504 88.0 180.057404 105.0 195.067307 258.0 305.0672 82.0 309.120789 77.0 327.109985 271.0 328.111389 85.0 331.172913 77.0 357.118805 105.0 358.115997 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341721 PEPMASS=441.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 244.0557 Da; putative annotation: N/A; putative formula: C6H8N6O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341721 SCANS=20182 59.013 10.0 100.595001 10.0 104.383904 11.0 125.024902 16.0 131.695801 10.0 138.032303 81.0 153.056 100.0 153.792801 11.0 167.036102 14.0 182.022202 161.0 197.045502 999.0 206.633194 11.0 279.048798 23.0 280.998901 11.0 352.589294 12.0 359.098297 291.0 381.080597 19.0 441.101288 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341722 PEPMASS=372.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 43.013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-63_NEG:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341722 SCANS=20183 94.396797 32.0 101.052803 31.0 106.097298 34.0 116.903 30.0 120.7062 31.0 128.0354 68.0 174.087204 33.0 184.284302 34.0 225.872192 34.0 229.4431 30.0 244.176804 29.0 252.197998 32.0 296.654907 36.0 299.136597 131.0 308.927795 29.0 311.137085 65.0 325.934601 29.0 329.144989 999.0 329.216797 41.0 342.143005 381.0 346.070496 31.0 354.141388 62.0 355.123596 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341723 PEPMASS=531.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 370.2374 Da; putative annotation: N/A; putative formula: C21H40O-1P2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341723 SCANS=20184 59.012402 329.0 62.181599 60.0 71.012604 124.0 73.028397 88.0 80.963997 249.0 85.027702 108.0 89.0233 93.0 92.658401 182.0 92.663498 84.0 98.729897 77.0 101.023499 690.0 113.023102 98.0 138.374695 65.0 161.0448 285.0 298.308289 77.0 485.277496 999.0 531.2901 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341724 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 126.0314 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341724 SCANS=20185 57.0364 184.0 59.013599 593.0 69.035301 405.0 85.029099 524.0 87.043198 76.0 115.042397 436.0 125.024399 999.0 130.087906 185.0 132.041901 93.0 143.037094 389.0 181.0448 109.0 185.047699 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341725 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 27.991 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_OHSU031_L_179_NEG_21Mar17_Lola-WCSH7906:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341725 SCANS=20186 73.025803 182.0 87.224403 56.0 101.289299 74.0 111.177002 40.0 112.996696 28.0 127.073303 160.0 138.985001 25.0 143.181 76.0 151.383499 37.0 171.0392 31.0 183.355392 61.0 189.1819 67.0 195.139694 287.0 197.087204 76.0 205.192001 55.0 207.215103 155.0 209.143997 225.0 211.142395 143.0 213.111694 347.0 213.935303 50.0 221.037994 72.0 223.137299 97.0 225.282394 48.0 228.259094 67.0 229.207703 710.0 230.266693 42.0 231.596802 73.0 237.2854 190.0 249.170395 87.0 251.066498 252.0 253.209198 369.0 259.442688 95.0 267.191589 999.0 269.217712 243.0 275.238098 75.0 279.020508 59.0 281.327698 75.0 283.18219 408.0 293.173492 985.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341726 PEPMASS=1097.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 918.4761 Da; putative annotation: N/A; putative formula: C65H62N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341726 SCANS=20187 83.0131 38.0 85.028297 137.0 85.066299 26.0 87.008003 24.0 89.023399 484.0 95.012802 93.0 99.944298 42.0 101.023399 356.0 113.023499 653.0 119.033798 119.0 125.023804 50.0 131.034607 65.0 142.026199 60.0 143.034195 142.0 149.044693 66.0 158.543198 25.0 161.044998 307.0 179.056 120.0 303.130615 52.0 303.170502 42.0 374.669586 26.0 421.522186 28.0 538.516907 28.0 616.090515 30.0 720.885071 40.0 737.452087 149.0 749.451477 56.0 767.459412 42.0 897.482605 81.0 899.50177 999.0 1059.556885 36.0 1061.555298 328.0 1097.537354 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341727 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 173.0476 Da; putative annotation: N/A; putative formula: C10H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060056:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341727 SCANS=20188 95.013802 12.0 113.0243 258.0 131.0345 26.0 131.473907 11.0 131.480896 17.0 131.503098 24.0 131.509796 14.0 131.524994 33.0 146.061005 32.0 175.024506 240.0 190.050705 153.0 193.035004 999.0 193.044205 13.0 206.093002 24.0 250.082703 22.0 348.118988 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341728 PEPMASS=519.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 5-nitro-1H-indole-2-carboxylate (delta mass: 286.1098 Da; putative annotation: N/A; putative formula: C11H18N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341728 SCANS=20189 46.610901 52.0 61.904499 73.0 71.042198 70.0 91.042397 66.0 100.044403 48.0 101.0336 53.0 108.056 49.0 113.027603 146.0 117.012901 54.0 119.051804 98.0 124.9804 50.0 125.018402 79.0 131.036194 130.0 131.229202 50.0 140.1091 73.0 143.029495 77.0 145.051102 53.0 149.035797 85.0 161.047195 237.0 162.034805 55.0 166.394104 53.0 168.974197 50.0 169.048599 50.0 183.096603 63.0 191.052902 142.0 193.001495 82.0 197.0457 53.0 203.055405 81.0 204.041901 52.0 210.080093 53.0 215.132706 75.0 219.018097 58.0 227.024994 59.0 229.092499 82.0 233.063797 999.0 234.064407 50.0 235.0858 131.0 243.021301 46.0 247.031296 102.0 255.124207 52.0 257.128906 61.0 265.110809 52.0 273.053009 64.0 286.932587 52.0 293.079895 50.0 312.167999 48.0 337.062286 52.0 345.157104 267.0 477.085388 77.0 477.185303 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341729 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 125.084 Da; putative annotation: N/A; putative formula: C7H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_OCT_06537_neg:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341729 SCANS=20190 59.013302 62.0 71.013496 37.0 97.065697 30.0 109.065697 29.0 111.045197 38.0 112.040398 51.0 122.060898 39.0 124.0401 66.0 124.076599 87.0 125.060501 31.0 127.040001 33.0 136.076706 792.0 136.082703 29.0 137.060593 64.0 138.056 160.0 138.092194 62.0 147.055893 37.0 174.955597 61.0 177.056107 30.0 184.061203 81.0 185.101196 62.0 196.061493 999.0 205.123505 30.0 209.938904 47.0 215.089798 29.0 215.106903 29.0 215.143204 60.0 233.081696 29.0 233.118301 47.0 233.154007 63.0 234.1492 31.0 241.084702 30.0 249.114197 32.0 253.053497 54.0 253.108994 30.0 259.133087 71.0 259.145111 96.0 259.169708 29.0 277.108093 44.0 277.144409 135.0 278.139313 43.0 303.123108 49.0 303.159912 34.0 321.007812 35.0 321.043213 88.0 321.062714 30.0 321.078186 32.0 321.096497 93.0 321.132385 242.0 321.168701 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341730 PEPMASS=261.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 23.9634 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341730 SCANS=20191 57.033199 239.0 59.012501 467.0 66.714798 106.0 68.996399 150.0 69.033203 256.0 71.012497 601.0 71.508499 179.0 72.991798 385.0 73.028 337.0 74.453903 121.0 75.0075 305.0 78.917503 420.0 79.956001 223.0 80.963799 999.0 83.012497 260.0 85.028198 621.0 87.0075 736.0 92.0494 189.0 95.048798 116.0 95.552597 125.0 97.028297 173.0 99.007301 148.0 99.044098 142.0 101.023003 225.0 111.007202 171.0 111.0439 162.0 115.002403 154.0 117.104698 114.0 123.0438 347.0 129.0177 262.0 139.890503 108.0 201.0401 156.0 219.050201 281.0 221.128799 144.0 232.946304 190.0 236.128403 113.0 245.0298 172.0 245.066498 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341731 PEPMASS=768.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicoumaroyl Spermidine (delta mass: 332.2044 Da; putative annotation: N/A; putative formula: C11H20N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341731 SCANS=20192 119.049599 12.0 145.029602 16.0 290.185211 29.0 316.166687 208.0 317.168701 13.0 434.8591 24.0 436.225098 999.0 437.225891 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341732 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341732 SCANS=20193 50.337601 98.0 57.033699 177.0 59.012901 606.0 69.033501 189.0 71.012901 196.0 72.991898 119.0 73.028397 453.0 75.007599 248.0 81.033798 203.0 83.012802 148.0 83.049004 145.0 85.028397 411.0 87.007797 285.0 87.0439 149.0 95.049004 150.0 97.028397 343.0 97.064903 135.0 98.059998 152.0 99.007797 135.0 99.044098 269.0 99.063103 165.0 101.023201 528.0 102.546898 105.0 111.043999 411.0 111.4972 94.0 113.023102 184.0 113.059799 120.0 115.038399 170.0 119.061203 95.0 123.045097 197.0 125.0233 241.0 125.059601 126.0 127.039398 246.0 129.018997 168.0 141.053894 110.0 149.062698 99.0 152.651306 134.0 154.143097 125.0 199.060303 126.0 220.1931 546.0 233.120697 154.0 243.524796 105.0 259.080902 109.0 277.09259 999.0 277.128113 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341733 PEPMASS=521.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 180.0413 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341733 SCANS=20194 59.012501 265.0 61.987 282.0 71.012398 242.0 72.991501 51.0 73.028099 80.0 75.234001 30.0 85.027901 118.0 88.985901 50.0 89.023003 494.0 91.801598 63.0 94.172203 33.0 95.012001 53.0 101.023102 225.0 103.279404 36.0 109.028198 56.0 113.023201 204.0 113.029999 38.0 119.033501 80.0 121.028297 211.0 123.043701 40.0 125.859497 34.0 129.540207 38.0 135.043793 87.0 137.023804 46.0 149.023102 47.0 150.031006 132.0 151.038895 236.0 153.054398 360.0 156.161407 40.0 160.015793 63.0 161.023102 163.0 165.054794 60.0 171.864304 33.0 174.6241 33.0 175.039001 166.0 179.034195 74.0 181.013107 76.0 182.021805 83.0 193.049698 136.0 196.036804 70.0 197.027496 71.0 197.044601 999.0 211.060196 47.0 224.031906 80.0 239.054901 380.0 299.075409 220.0 313.092804 45.0 359.078888 58.0 505.83429 45.0 521.183472 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341734 PEPMASS=380.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00022 Biotin (delta mass: 137.0488 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341734 SCANS=20195 58.029999 35.0 66.035301 19.0 74.007401 21.0 84.0457 137.0 94.0224 28.0 94.030197 954.0 100.023201 35.0 110.025398 52.0 111.056503 25.0 122.098503 20.0 125.873802 20.0 126.056297 137.0 136.077698 32.0 148.077606 52.0 153.067596 388.0 160.8423 24.0 165.104202 33.0 166.088104 102.0 174.093994 44.0 182.065399 29.0 182.102005 45.0 191.119995 66.0 197.093994 94.0 199.091904 22.0 200.076004 136.0 200.109497 19.0 205.099594 30.0 209.094498 64.0 210.061295 22.0 223.110001 54.0 225.107605 56.0 226.057495 23.0 226.090195 21.0 235.111496 33.0 239.104599 24.0 243.058304 23.0 243.081894 999.0 243.108994 32.0 251.087601 120.0 259.146393 19.0 261.125092 38.0 269.097412 708.0 275.104797 38.0 295.077698 22.0 303.137207 41.0 304.133209 21.0 336.140289 35.0 337.126587 25.0 338.119385 111.0 380.129211 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341735 PEPMASS=701.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 522.1741 Da; putative annotation: Oleuropein; putative formula: C25H30O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341735 SCANS=20196 58.723 44.0 59.0126 275.0 67.017502 63.0 68.996597 122.0 69.033203 220.0 71.012497 649.0 72.991798 78.0 85.028099 295.0 89.023201 593.0 95.012604 145.0 95.048897 884.0 97.028397 54.0 99.007698 66.0 101.023201 668.0 111.007599 679.0 113.023201 911.0 116.927002 296.0 119.033997 247.0 121.028397 507.0 123.0438 121.0 127.038597 272.0 135.044495 66.0 139.002594 516.0 139.038895 542.0 143.033798 104.0 147.044296 144.0 149.023499 638.0 153.054596 88.0 161.044495 209.0 163.039093 51.0 165.054794 232.0 179.055695 229.0 179.069901 72.0 191.034302 92.0 197.081497 106.0 221.065704 127.0 223.060806 223.0 275.056396 314.0 275.092712 549.0 307.082489 647.0 315.10791 83.0 327.086212 89.0 345.098602 119.0 371.096802 88.0 377.12381 374.0 437.147186 60.0 469.134613 59.0 539.177124 999.0 565.176697 76.0 701.23053 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341736 PEPMASS=337.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 176.068 Da; putative annotation: D-Pinitol; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341736 SCANS=20197 59.018398 731.0 59.0256 96.0 71.016296 70.0 73.028297 213.0 85.035797 115.0 87.048203 78.0 101.024597 439.0 113.029503 133.0 161.046906 999.0 163.048401 53.0 205.992996 179.0 249.056702 66.0 251.110794 955.0 267.07431 442.0 319.096588 297.0 337.10321 153.0 337.149689 878.0 337.185608 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341737 PEPMASS=307.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 145.0532 Da; putative annotation: 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep2:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341737 SCANS=20198 57.033001 25.0 59.012402 24.0 73.027901 37.0 78.957497 23.0 79.955902 32.0 80.963699 74.0 91.053902 38.0 96.958702 24.0 111.043999 30.0 112.039101 313.0 116.049202 51.0 118.064903 278.0 124.026901 28.0 127.050003 171.0 128.034103 106.0 143.049301 25.0 147.044205 32.0 159.080704 29.0 162.055099 999.0 164.070694 63.0 175.075806 44.0 175.112 113.0 177.091705 24.0 187.039398 25.0 187.074905 40.0 188.071304 25.0 191.1073 28.0 201.091904 41.0 201.127899 52.0 203.107407 29.0 213.103104 135.0 214.087204 43.0 219.064301 64.0 219.101303 111.0 219.137497 95.0 231.067398 27.0 231.116501 48.0 245.082108 29.0 245.115997 40.0 257.093506 237.0 263.057098 48.0 263.093903 162.0 263.13031 224.0 275.104004 128.0 289.114899 28.0 306.908295 26.0 307.047394 35.0 307.084595 354.0 307.12381 715.0 307.157715 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341738 PEPMASS=1151.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 486.15 Da; putative annotation: Gentianose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_44:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341738 SCANS=20199 620.099182 129.0 665.205994 416.0 665.214172 530.0 666.485107 310.0 667.36322 53.0 707.228394 318.0 827.247681 439.0 827.261414 450.0 827.261414 534.0 827.270508 307.0 827.270508 537.0 828.253296 628.0 828.26239 628.0 828.267029 643.0 828.308228 492.0 830.385376 371.0 838.84021 295.0 869.27948 435.0 911.259094 545.0 912.866516 151.0 929.304199 715.0 932.867493 151.0 989.312622 745.0 989.317627 571.0 989.322571 999.0 1073.344604 439.0 1074.33374 522.0 1074.630615 443.0 1075.635986 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341739 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 476.1684 Da; putative annotation: Harpagoside; putative formula: C24H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341739 SCANS=20200 50.393902 80.0 50.7015 89.0 57.3069 72.0 59.010101 87.0 59.012501 999.0 71.012398 330.0 73.916901 86.0 89.022903 346.0 101.023003 278.0 101.9636 85.0 131.033798 138.0 138.525803 100.0 161.044403 102.0 165.866104 112.0 168.041794 251.0 183.065308 208.0 200.155807 92.0 202.794998 94.0 275.078796 289.0 355.083496 107.0 369.099091 103.0 370.110687 132.0 535.181885 158.0 547.184387 211.0 565.203308 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341740 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341740 SCANS=20201 55.017601 24.0 59.012402 54.0 71.012398 113.0 72.9916 39.0 73.028099 202.0 75.007202 36.0 83.012299 52.0 85.028099 34.0 89.023102 25.0 93.032997 30.0 99.007401 69.0 101.022903 42.0 109.028198 54.0 111.007401 57.0 121.028503 27.0 123.007698 111.0 123.043701 67.0 125.9944 29.0 127.002502 60.0 134.036301 28.0 136.986893 61.0 137.023193 246.0 137.994797 32.0 138.031097 106.0 139.002594 123.0 139.038895 24.0 152.070801 26.0 153.018799 90.0 153.054398 158.0 155.034195 34.0 163.060394 543.0 163.075104 106.0 165.054199 27.0 166.997604 241.0 168.005707 35.0 181.013397 257.0 181.086105 999.0 182.005096 25.0 182.021194 400.0 183.029099 454.0 195.029007 141.0 196.036804 75.0 197.044601 284.0 239.055695 49.0 255.049606 70.0 299.092285 24.0 313.056213 127.0 328.079803 328.0 343.103607 377.0 343.140015 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341741 PEPMASS=1009.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 860.453 Da; putative annotation: N/A; putative formula: C42H64N6O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341741 SCANS=20202 71.012199 738.0 72.991501 249.0 73.028 168.0 75.007103 252.0 85.028099 999.0 87.007004 241.0 88.725601 172.0 89.022499 237.0 91.940102 258.0 95.011803 220.0 99.007301 431.0 101.022903 246.0 113.023003 505.0 115.038803 238.0 118.130699 201.0 131.033905 356.0 151.241501 195.0 153.196899 219.0 193.914001 193.0 345.031311 203.0 519.460693 190.0 696.14978 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341742 PEPMASS=487.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 146.0698 Da; putative annotation: N/A; putative formula: C5H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_12_T10_NEG:scan:5147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341742 SCANS=20203 59.013302 35.0 71.012299 87.0 71.012802 148.0 71.013397 192.0 71.014 150.0 71.014503 85.0 74.023598 37.0 74.0242 43.0 74.024803 37.0 89.023102 50.0 89.023903 104.0 89.024696 119.0 89.025497 83.0 89.026299 34.0 101.022697 70.0 101.023598 118.0 101.024597 136.0 101.025597 98.0 101.026497 41.0 113.021698 38.0 113.022797 86.0 113.023903 131.0 113.025101 127.0 113.026199 83.0 127.047897 57.0 127.049301 135.0 127.050598 218.0 127.052002 240.0 127.053299 161.0 127.054703 80.0 128.032593 36.0 128.033997 61.0 128.0354 72.0 128.036804 60.0 128.038101 36.0 145.013901 37.0 145.015594 33.0 145.056793 153.0 145.058502 462.0 145.060196 788.0 145.061798 999.0 145.063507 757.0 145.065094 437.0 145.066803 142.0 145.068405 36.0 179.053894 42.0 179.056198 50.0 179.058502 42.0 258.673889 35.0 258.677887 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341743 PEPMASS=514.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 365.8482 Da; putative annotation: N/A; putative formula: C10H8O-1P2S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ63_neg_1:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341743 SCANS=20204 52.3657 180.0 53.559898 197.0 59.012901 442.0 71.012802 542.0 72.991798 275.0 73.028603 221.0 73.342102 188.0 75.007896 281.0 85.028503 772.0 87.007698 408.0 87.7593 223.0 89.023201 463.0 103.003304 224.0 113.023399 791.0 125.023399 220.0 129.018707 263.0 131.0345 316.0 218.275299 999.0 218.302704 865.0 292.06369 215.0 303.151886 424.0 319.885803 213.0 388.090393 213.0 515.172974 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341744 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341744 SCANS=20205 50.213902 48.0 53.366901 45.0 58.005402 70.0 59.013199 483.0 59.441799 54.0 60.155998 61.0 61.1035 52.0 71.013603 289.0 73.029198 65.0 85.029198 121.0 89.0242 258.0 99.022797 56.0 101.0243 249.0 108.906403 58.0 113.0243 161.0 126.001999 58.0 138.128494 62.0 161.044495 86.0 209.111496 70.0 237.661194 68.0 253.092804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341745 PEPMASS=555.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 335.1232 Da; putative annotation: N/A; putative formula: C15H29NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341745 SCANS=20206 58.990002 19.0 59.013699 306.0 59.0383 10.0 71.013901 66.0 72.993202 15.0 83.013901 51.0 89.024597 163.0 96.960197 21.0 99.397598 12.0 100.040497 151.0 100.971497 21.0 101.024498 465.0 101.079201 11.0 116.928596 24.0 118.966904 45.0 119.035103 999.0 119.1054 16.0 140.035599 10.0 142.051193 123.0 154.051498 73.0 160.061798 22.0 166.051407 23.0 168.066406 14.0 172.912598 10.0 184.062195 46.0 202.072601 32.0 220.082993 246.0 226.074097 10.0 317.054901 11.0 345.130615 26.0 437.487305 12.0 448.724609 10.0 495.966187 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341746 PEPMASS=369.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 132.0608 Da; putative annotation: N/A; putative formula: C6H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:5943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341746 SCANS=20207 56.979698 219.0 58.601898 55.0 68.450401 48.0 69.845802 57.0 71.013199 71.0 71.634399 52.0 72.082802 50.0 74.990402 999.0 83.089798 53.0 87.008301 262.0 89.023903 65.0 94.805801 58.0 97.047501 65.0 101.042801 98.0 103.7705 55.0 115.123497 61.0 117.972801 196.0 118.980698 199.0 130.779694 55.0 135.045105 85.0 146.643097 60.0 149.064301 309.0 151.040298 85.0 152.011093 73.0 155.864807 56.0 161.024399 86.0 161.060394 76.0 163.039795 68.0 169.428207 59.0 179.035004 107.0 191.035095 146.0 191.056305 268.0 193.350403 59.0 203.035294 90.0 205.050797 172.0 207.033096 442.0 219.070206 136.0 231.030594 82.0 249.040894 139.0 265.596405 60.0 269.033508 217.0 275.018585 70.0 337.020813 134.0 349.0383 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341747 PEPMASS=337.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 100.0428 Da; putative annotation: N/A; putative formula: C7H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_040:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341747 SCANS=20208 50.0802 304.0 57.0336 704.0 59.013 999.0 62.7617 282.0 71.013397 524.0 72.992599 530.0 73.0289 494.0 81.033203 282.0 83.049202 298.0 85.028603 432.0 87.007797 542.0 88.408798 305.0 95.0494 313.0 97.028 333.0 98.023903 339.0 99.044098 318.0 107.050301 395.0 110.059502 306.0 113.022003 302.0 114.9263 274.0 124.038803 368.0 136.077194 290.0 138.054901 484.0 145.065308 312.0 147.081696 386.0 156.7453 285.0 158.542404 295.0 161.099197 724.0 162.091003 398.0 164.067902 284.0 175.076508 289.0 187.076294 454.0 187.112503 510.0 203.651306 302.0 231.105698 576.0 233.098007 301.0 248.091904 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341748 PEPMASS=953.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 694.5147 Da; putative annotation: N/A; putative formula: C48H70OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341748 SCANS=20209 78.957497 872.0 78.960999 17.0 91.927002 71.0 96.968102 253.0 96.973999 13.0 98.391502 12.0 98.398598 43.0 98.509201 11.0 105.952499 12.0 112.9842 14.0 134.983994 13.0 152.994598 385.0 171.005295 13.0 223.000793 172.0 240.987503 11.0 241.011505 681.0 241.036499 15.0 242.015594 29.0 259.02179 51.0 259.243103 44.0 283.236511 17.0 283.264191 999.0 284.267303 167.0 297.038513 77.0 303.23291 556.0 303.268494 12.0 304.236908 95.0 315.049286 45.0 419.2565 189.0 420.256897 45.0 439.226715 13.0 581.309875 158.0 582.313171 43.0 599.317322 60.0 600.32312 13.0 601.281311 35.0 885.549988 912.0 886.37793 11.0 886.553528 434.0 887.56012 74.0 953.53772 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341749 PEPMASS=947.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 766.4144 Da; putative annotation: N/A; putative formula: C54H50N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341749 SCANS=20210 71.012802 407.0 73.028503 201.0 82.695099 89.0 85.028503 164.0 89.023399 552.0 97.921501 91.0 101.023399 887.0 103.038696 177.0 107.058899 103.0 113.023201 335.0 119.033897 272.0 133.4319 85.0 138.728897 85.0 143.033905 151.0 155.079895 104.0 161.044403 176.0 163.060196 206.0 199.660797 100.0 204.606094 99.0 205.070602 241.0 220.4664 95.0 286.34201 112.0 336.454102 120.0 349.187714 121.0 351.525513 123.0 457.838104 108.0 677.06073 106.0 701.937622 104.0 743.472473 107.0 755.422913 229.0 901.478271 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341750 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 93.016 Da; putative annotation: N/A; putative formula: H3N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341750 SCANS=20211 62.925201 27.0 71.013802 31.0 79.152802 25.0 83.515701 30.0 86.966599 25.0 88.442101 27.0 106.701202 25.0 111.673599 29.0 113.006897 25.0 113.024498 30.0 117.840302 26.0 129.126602 30.0 146.190903 28.0 147.889297 39.0 147.897003 50.0 147.905502 56.0 147.914001 93.0 147.923004 86.0 147.931702 56.0 147.940399 49.0 153.019608 99.0 161.0457 81.0 172.141998 34.0 173.503693 37.0 182.954803 65.0 184.798706 30.0 202.078796 999.0 202.089005 14.0 202.095901 231.0 202.100601 143.0 228.960602 57.0 251.113602 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341751 PEPMASS=621.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 446.304 Da; putative annotation: N/A; putative formula: C20H42N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341751 SCANS=20212 57.0336 106.0 59.012699 145.0 68.997398 54.0 69.0336 171.0 71.012901 206.0 71.049004 53.0 72.992104 323.0 73.028198 146.0 75.007896 99.0 81.033401 44.0 83.012901 91.0 83.049202 82.0 85.028503 506.0 87.007797 231.0 87.044296 254.0 95.012901 150.0 97.028503 272.0 99.007797 564.0 99.044197 170.0 101.023399 74.0 112.984901 124.0 113.023499 650.0 123.007896 68.0 123.044899 39.0 123.080803 52.0 131.0336 41.0 140.010406 57.0 141.018494 999.0 141.031097 35.0 142.0215 62.0 151.075806 35.0 159.029205 99.0 207.138504 61.0 217.190796 198.0 253.146194 58.0 267.160309 93.0 289.144714 55.0 303.277313 37.0 363.255493 43.0 417.300415 144.0 418.305695 63.0 443.279907 48.0 461.291199 581.0 462.29361 200.0 463.305298 245.0 464.308014 60.0 503.305206 58.0 505.313904 47.0 603.321777 40.0 621.337585 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341752 PEPMASS=247.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 44.9952 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060131:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341752 SCANS=20213 98.024696 158.0 103.055298 11.0 111.0326 13.0 147.044998 375.0 148.048294 20.0 184.076599 381.0 185.079803 27.0 202.087097 999.0 203.090302 81.0 220.097397 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341753 PEPMASS=290.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 111.0321 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341753 SCANS=20214 51.755699 19.0 55.437 18.0 59.602402 16.0 69.447197 105.0 71.012497 41.0 72.864601 16.0 73.002296 17.0 73.451599 19.0 76.782303 17.0 86.949203 19.0 91.665901 16.0 94.224403 18.0 96.779099 42.0 101.022903 28.0 128.033905 999.0 158.714401 19.0 170.044495 96.0 188.636398 21.0 200.055695 330.0 212.056107 31.0 230.065903 27.0 290.088013 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341754 PEPMASS=596.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 461.1017 Da; putative annotation: N/A; putative formula: C20H15N9O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:3810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341754 SCANS=20215 78.957497 18.0 92.023697 52.0 94.923302 11.0 134.045502 19.0 135.029404 999.0 136.0327 14.0 210.999603 15.0 329.026886 17.0 460.08551 11.0 596.121826 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341755 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 239.4558 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S078:scan:5723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341755 SCANS=20216 109.029198 112.0 116.9589 93.0 121.028999 234.0 131.0793 36.0 133.054703 99.0 148.078201 617.0 162.021103 54.0 166.085602 82.0 166.093399 28.0 173.131393 113.0 215.100494 31.0 222.996201 128.0 246.044601 999.0 247.057602 269.0 304.090393 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341756 PEPMASS=332.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 107.0497 Da; putative annotation: N/A; putative formula: C5H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D013d0:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341756 SCANS=20217 53.857601 79.0 65.013199 121.0 66.008301 227.0 90.008499 113.0 106.039703 999.0 107.035103 117.0 121.050301 144.0 131.035294 100.0 132.056198 89.0 137.716293 75.0 145.050995 120.0 198.077805 219.0 222.666397 89.0 240.101501 139.0 250.390701 88.0 251.105804 98.0 305.125488 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341757 PEPMASS=829.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 650.6075 Da; putative annotation: N/A; putative formula: C39H78N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:6816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341757 SCANS=20218 52.2099 180.0 54.2332 146.0 59.014 999.0 68.995903 170.0 71.014198 733.0 81.036301 151.0 85.061401 151.0 89.024696 840.0 101.025002 636.0 112.986397 512.0 113.025398 407.0 119.035896 610.0 120.039398 139.0 188.363403 163.0 323.335205 256.0 324.336914 292.0 326.572296 189.0 424.383087 543.0 425.383911 563.0 667.606323 225.0 829.486572 213.0 829.671875 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341758 PEPMASS=387.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 46.3911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S079:scan:3676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341758 SCANS=20219 113.022301 65.0 113.032303 33.0 131.036896 35.0 137.024597 277.0 138.035294 72.0 141.021606 18.0 161.043396 233.0 167.030106 100.0 173.064407 20.0 175.060303 91.0 179.051697 62.0 193.037201 255.0 197.047897 268.0 199.980896 65.0 216.094498 68.0 216.106003 23.0 227.099304 23.0 235.0354 47.0 270.119904 51.0 310.102203 109.0 341.107697 999.0 342.098389 57.0 345.077209 86.0 383.123596 374.0 383.151886 120.0 383.159485 60.0 384.122986 91.0 384.153992 75.0 385.062714 45.0 385.113495 121.0 385.144012 272.0 386.138611 30.0 387.117096 514.0 387.14151 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341759 PEPMASS=970.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 629.6102 Da; putative annotation: N/A; putative formula: C42H79NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SPC-WM_n:scan:6002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341759 SCANS=20220 80.124901 109.0 85.028603 223.0 89.023697 999.0 97.028801 118.0 101.023499 970.0 113.023697 826.0 119.034103 214.0 131.0345 144.0 143.035095 175.0 161.044403 253.0 177.491592 101.0 179.055099 166.0 184.036407 117.0 215.764999 251.0 221.067398 184.0 243.782303 119.0 292.550995 108.0 300.285889 116.0 305.058411 168.0 332.72641 115.0 354.931305 107.0 390.370911 205.0 494.989014 119.0 538.662476 124.0 646.611816 402.0 924.424622 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341760 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341760 SCANS=20221 59.0126 847.0 69.033096 119.0 69.448997 91.0 69.9832 413.0 71.012604 458.0 79.9562 117.0 80.963799 227.0 85.028099 140.0 89.023102 202.0 96.776802 138.0 99.007599 112.0 101.022903 235.0 109.064499 328.0 111.008003 122.0 119.191803 89.0 122.423103 101.0 123.080299 463.0 153.054596 282.0 162.892197 159.0 183.584396 98.0 197.044693 211.0 215.056 107.0 347.100098 123.0 347.135315 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341761 PEPMASS=309.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenylphenol (delta mass: 139.9712 Da; putative annotation: N/A; putative formula: CH4N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:8460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341761 SCANS=20222 91.058998 51.0 96.960297 105.0 98.026398 131.0 109.019501 111.0 115.044098 57.0 115.055603 370.0 117.038399 57.0 141.0728 252.0 151.052002 49.0 163.035797 102.0 163.051895 203.0 168.529099 34.0 169.064301 999.0 179.076294 36.0 179.084106 142.0 179.1185 71.0 193.078705 74.0 227.0802 360.0 273.162994 175.0 294.064209 46.0 309.13089 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341762 PEPMASS=240.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 59.9534 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081288:EcoliB2_MG1655_SN_cT10_NEG:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341762 SCANS=20223 72.007896 46.0 72.008499 63.0 72.009102 60.0 72.009697 40.0 92.926903 34.0 92.927803 44.0 92.928596 39.0 93.033203 37.0 93.034103 56.0 93.034897 64.0 93.035797 53.0 93.036598 32.0 94.923599 38.0 94.9245 59.0 94.9254 64.0 94.926201 50.0 109.028702 32.0 109.0298 37.0 116.071297 31.0 119.046898 51.0 119.048103 121.0 119.0494 196.0 119.050598 196.0 119.051804 124.0 119.053101 58.0 163.035904 88.0 163.037796 166.0 163.039795 236.0 163.041794 204.0 163.043793 122.0 163.0457 48.0 178.050201 37.0 178.052505 39.0 178.054703 30.0 180.058899 73.0 180.061096 301.0 180.0634 638.0 180.065704 999.0 180.067993 995.0 180.070297 638.0 180.072601 304.0 180.074905 84.0 180.077194 31.0 180.079498 31.0 240.014404 56.0 240.017899 119.0 240.021393 178.0 240.024902 160.0 240.028503 99.0 240.031998 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341763 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE40 (delta mass: 118.0782 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341763 SCANS=20224 55.018398 169.0 57.033401 726.0 59.012699 999.0 71.012703 200.0 71.048798 173.0 72.991798 413.0 73.028198 358.0 79.955803 436.0 80.963997 224.0 83.048698 379.0 85.028702 277.0 87.007599 294.0 87.044701 153.0 94.9795 318.0 95.049301 329.0 97.028702 253.0 97.0644 209.0 107.049103 217.0 109.063797 440.0 111.042999 296.0 113.022499 242.0 119.0849 152.0 121.064102 368.0 123.0439 252.0 123.079597 356.0 125.022598 163.0 125.058403 200.0 135.079407 473.0 137.059692 277.0 137.095505 304.0 147.079803 322.0 149.058395 253.0 149.095795 297.0 151.074799 236.0 151.111893 174.0 159.082504 175.0 161.095505 878.0 161.122894 162.0 163.075607 161.0 165.090195 165.0 177.0905 225.0 179.105896 719.0 187.110199 292.0 205.084106 278.0 205.121704 500.0 223.091995 268.0 223.133804 392.0 249.116592 301.0 267.1297 248.0 311.111389 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341764 PEPMASS=254.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 105.0425 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341764 SCANS=20225 50.0732 10.0 54.104099 11.0 54.5891 11.0 55.742401 11.0 59.013 481.0 66.400497 13.0 67.285599 13.0 70.829803 12.0 71.0131 354.0 72.0448 59.0 74.209 13.0 74.559502 12.0 75.008102 824.0 77.107903 15.0 81.625198 15.0 82.029297 60.0 83.013199 19.0 86.0242 36.0 88.0401 37.0 89.021698 13.0 89.023903 908.0 90.027298 37.0 91.913902 34.0 98.024399 532.0 99.027901 28.0 99.032303 40.0 100.0401 999.0 101.024101 131.0 101.043404 37.0 104.035202 55.0 112.040199 168.0 113.024399 79.0 118.051003 22.0 119.034698 143.0 130.050903 20.0 131.034805 122.0 149.045303 486.0 150.048996 34.0 157.689301 13.0 160.061203 14.0 165.503006 13.0 186.929596 16.0 190.071793 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341765 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 298.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:5675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341765 SCANS=20226 57.0331 137.0 59.012501 963.0 61.9869 227.0 68.994301 136.0 71.012398 395.0 72.991699 273.0 75.007401 414.0 78.957603 110.0 85.028 999.0 87.007401 180.0 89.022797 157.0 95.012604 123.0 96.958504 137.0 99.007202 182.0 101.023201 145.0 108.989304 105.0 111.0075 185.0 113.023102 770.0 129.017899 111.0 135.028793 426.0 149.044601 418.0 151.000305 151.0 154.993103 133.0 163.060104 106.0 190.992996 106.0 191.054794 129.0 194.938904 140.0 216.988602 129.0 228.990204 133.0 240.988693 128.0 254.906494 510.0 264.989288 112.0 274.882111 120.0 276.888306 213.0 278.985413 105.0 294.899811 406.0 300.990295 101.0 302.985413 104.0 314.873901 259.0 326.985596 103.0 328.984192 119.0 336.854401 190.0 354.865601 171.0 358.891205 132.0 370.868011 502.0 390.983002 101.0 392.850311 814.0 393.850708 160.0 394.8479 133.0 412.824097 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341766 PEPMASS=330.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRIDOXINE (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341766 SCANS=20227 59.014099 22.0 87.007202 79.0 108.042198 88.0 121.054901 155.0 122.060799 528.0 135.026199 131.0 136.077194 230.0 138.056107 165.0 150.053604 999.0 151.060104 190.0 151.076096 104.0 176.071701 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341767 PEPMASS=515.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 342.1065 Da; putative annotation: N/A; putative formula: C17H27O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341767 SCANS=20228 59.0173 57.0 59.026299 10.0 67.059898 22.0 71.015198 17.0 89.0233 19.0 89.029602 29.0 112.989098 14.0 113.028801 21.0 119.029198 29.0 129.055298 429.0 129.097 84.0 131.081696 417.0 155.036102 72.0 155.0802 38.0 156.080902 76.0 172.095703 40.0 173.0439 532.0 173.099701 999.0 179.056305 36.0 180.069595 18.0 195.012894 19.0 243.034897 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341768 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 310.1263 Da; putative annotation: N/A; putative formula: C10H10N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-3-E047_IR002__176:scan:3159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341768 SCANS=20229 54.3661 100.0 58.8423 91.0 59.012001 281.0 62.959599 113.0 71.012199 903.0 83.340897 128.0 85.027603 178.0 87.007103 160.0 94.851196 114.0 101.022598 568.0 113.023102 280.0 145.048401 127.0 161.044205 642.0 191.054794 685.0 193.046005 119.0 235.082199 506.0 262.946014 151.0 264.750488 158.0 286.994598 132.0 293.055298 129.0 313.290588 136.0 367.123108 999.0 380.139404 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341769 PEPMASS=1211.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1032.336 Da; putative annotation: N/A; putative formula: C69H44N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341769 SCANS=20230 85.028 157.0 86.991699 81.0 87.007004 163.0 89.023003 934.0 92.723198 58.0 95.012497 111.0 97.660202 69.0 101.016998 75.0 101.023003 861.0 113.022903 999.0 119.0336 536.0 121.618896 74.0 121.678902 84.0 125.023102 474.0 131.033707 176.0 131.138199 62.0 139.416702 61.0 143.033798 214.0 149.044296 76.0 157.520096 61.0 161.044601 482.0 179.054901 807.0 180.201904 59.0 181.445404 76.0 193.071106 82.0 221.065506 843.0 263.076508 88.0 274.956787 61.0 355.123993 133.0 371.736115 73.0 383.118988 447.0 452.102814 73.0 545.17218 200.0 588.452026 108.0 679.231873 90.0 841.280396 112.0 918.81311 83.0 928.944885 89.0 1165.378296 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341770 PEPMASS=229.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341770 SCANS=20231 81.034302 593.0 84.9907 13.0 85.029198 25.0 87.044899 49.0 89.0242 66.0 98.728897 10.0 99.045197 268.0 101.0243 128.0 103.0401 12.0 115.040199 54.0 116.929001 181.0 117.055901 358.0 138.964798 13.0 143.035202 19.0 151.2966 10.0 161.045807 999.0 182.955597 40.0 185.166107 15.0 188.622299 11.0 229.034302 20.0 229.085403 12.0 229.155899 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341771 PEPMASS=260.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 111.032 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_1_of_4_MeOHExt__Run17:scan:3647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341771 SCANS=20232 101.022903 11.0 128.034103 999.0 129.037704 14.0 144.868607 46.0 170.044907 101.0 180.066101 29.0 200.055801 437.0 221.841797 132.0 223.839493 82.0 224.056503 58.0 242.066498 58.0 258.921112 32.0 259.935699 42.0 260.077209 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341772 PEPMASS=713.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 454.366 Da; putative annotation: N/A; putative formula: C27H50O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B9_Apple_Apple1:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341772 SCANS=20233 68.9953 12.0 78.958504 432.0 96.969597 134.0 97.065399 23.0 111.081398 15.0 112.985603 27.0 113.097397 78.0 125.096901 121.0 141.093094 12.0 152.996201 239.0 157.088196 10.0 159.102005 999.0 171.103104 15.0 173.081604 12.0 187.097397 78.0 209.080994 23.0 223.002304 110.0 241.012405 390.0 255.233704 762.0 259.02301 29.0 295.093903 11.0 297.036407 25.0 391.230194 53.0 553.273926 23.0 713.389221 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341773 PEPMASS=169.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 44.0259 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_50_2-neg:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341773 SCANS=20234 57.115898 56.0 59.234001 84.0 66.256401 15.0 68.168404 30.0 69.183098 24.0 78.978401 14.0 81.181099 26.0 82.018501 28.0 83.0494 97.0 84.007896 25.0 87.153198 175.0 92.417099 10.0 93.199997 11.0 95.019897 49.0 96.007004 15.0 97.033401 102.0 98.105202 44.0 99.133102 45.0 100.016502 12.0 105.153297 31.0 106.074699 47.0 107.056503 52.0 107.945297 45.0 109.065102 312.0 110.045601 179.0 111.075699 259.0 112.155502 16.0 113.113503 13.0 114.218903 12.0 115.091202 21.0 121.9823 54.0 123.024101 23.0 123.985497 34.0 125.0439 999.0 126.016899 161.0 126.935898 209.0 128.044296 124.0 133.755997 15.0 137.283096 21.0 139.027298 69.0 139.931503 10.0 141.019806 227.0 142.024094 203.0 149.053101 34.0 150.171204 66.0 150.981903 384.0 152.074097 28.0 152.9944 76.0 154.100601 15.0 169.1474 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341774 PEPMASS=535.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 356.1872 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341774 SCANS=20235 71.023903 97.0 73.028801 147.0 85.025002 318.0 89.025002 271.0 101.023697 116.0 113.034698 61.0 143.032196 206.0 148.055099 210.0 151.039795 71.0 161.043304 219.0 373.188202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341775 PEPMASS=459.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 266.0796 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ72_neg_1:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341775 SCANS=20236 57.033699 467.0 59.012901 730.0 71.012901 376.0 71.049202 189.0 72.992104 999.0 73.028702 480.0 75.008003 306.0 80.658501 188.0 80.964401 287.0 83.0495 300.0 85.028397 430.0 87.007896 574.0 87.0439 317.0 95.049202 364.0 96.959198 380.0 97.064796 258.0 99.008003 226.0 99.0438 337.0 101.023102 216.0 107.049599 301.0 109.064903 209.0 111.007599 204.0 111.044296 317.0 113.024002 316.0 115.038902 260.0 121.065002 291.0 125.023499 258.0 125.059898 349.0 137.060196 343.0 139.039505 284.0 147.079895 210.0 149.0961 233.0 151.076202 311.0 165.054794 241.0 165.091599 263.0 167.071701 216.0 177.092102 256.0 181.087204 222.0 203.145996 233.0 224.591995 182.0 225.158203 418.0 279.93219 167.0 283.085205 235.0 291.159607 194.0 353.123901 297.0 397.11261 254.0 415.115814 223.0 441.139801 315.0 459.105103 762.0 459.152588 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341776 PEPMASS=413.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 220.0069 Da; putative annotation: N/A; putative formula: C6H9N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341776 SCANS=20237 59.0135 47.0 71.013901 61.0 72.992897 45.0 73.029404 205.0 75.0084 22.0 79.957001 25.0 80.964897 24.0 85.029297 125.0 87.008499 20.0 89.0243 31.0 95.013702 27.0 99.008598 40.0 101.024101 23.0 103.003403 79.0 106.085899 12.0 113.016403 16.0 113.0243 524.0 115.0037 18.0 117.019501 22.0 117.070999 11.0 129.018906 14.0 131.035004 30.0 132.045502 44.0 133.014206 18.0 133.066299 29.0 143.086899 32.0 145.1017 13.0 157.013504 23.0 175.024796 138.0 184.022797 12.0 193.035095 288.0 193.0867 20.0 211.980896 21.0 211.985596 14.0 212.002197 999.0 237.076599 131.0 237.113693 39.0 333.057495 14.0 345.155914 19.0 413.099701 15.0 413.146088 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341777 PEPMASS=973.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 810.4044 Da; putative annotation: N/A; putative formula: C34H62N6O14S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341777 SCANS=20238 68.3414 11.0 68.938301 18.0 71.009102 12.0 71.012497 146.0 73.028099 188.0 81.032997 14.0 83.012398 81.0 87.007202 19.0 89.023003 42.0 95.012001 16.0 97.028198 163.0 101.023102 984.0 103.038803 59.0 113.023399 53.0 115.038696 57.0 119.033501 29.0 125.023201 29.0 131.033798 22.0 143.033798 206.0 145.049103 27.0 150.997299 11.0 161.044601 999.0 163.060104 281.0 205.070999 138.0 247.082199 440.0 265.092712 160.0 302.358887 11.0 325.114014 395.0 927.458374 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341778 PEPMASS=121.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 32.0051 Da; putative annotation: N/A; putative formula: C4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H7:scan:87 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341778 SCANS=20239 50.002899 13.0 55.018398 16.0 58.005402 12.0 59.013199 306.0 60.986599 15.0 71.013298 999.0 72.992599 28.0 73.028999 11.0 75.0084 23.0 78.958702 29.0 83.013496 44.0 87.0084 54.0 89.0242 374.0 93.0345 44.0 101.024399 178.0 101.030701 14.0 121.004601 52.0 121.029701 368.0 121.0504 75.0 121.065804 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341779 PEPMASS=1306.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 964.9928 Da; putative annotation: N/A; putative formula: C53H120N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8258:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341779 SCANS=20240 237.090805 11.0 239.067505 29.0 251.070206 24.0 252.079102 142.0 253.085297 22.0 267.066193 286.0 267.10321 164.0 268.034698 20.0 268.106293 24.0 269.044403 27.0 282.091309 75.0 283.062103 54.0 284.069214 12.0 297.113495 61.0 299.090607 10.0 311.056396 762.0 312.061005 76.0 313.112793 28.0 326.07901 183.0 327.084198 26.0 341.103302 999.0 342.110687 129.0 343.106995 14.0 385.092987 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341780 PEPMASS=723.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:5991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341780 SCANS=20241 61.987701 111.0 101.020599 111.0 113.025299 111.0 141.010101 285.0 161.037201 999.0 179.057098 285.0 179.994904 63.0 207.046402 63.0 221.070007 63.0 223.026001 63.0 263.07251 174.0 281.096405 222.0 305.086914 63.0 321.06781 111.0 341.109192 793.0 369.099792 63.0 383.127808 174.0 411.107697 63.0 425.128296 285.0 443.159912 111.0 458.864685 63.0 480.889008 63.0 483.073486 63.0 502.808502 63.0 503.158386 285.0 515.094299 63.0 525.258423 63.0 542.992126 63.0 546.929077 63.0 556.910095 63.0 562.789307 63.0 562.966003 63.0 564.992004 63.0 573.101685 111.0 580.954224 63.0 581.076172 63.0 598.829712 63.0 599.345703 63.0 601.018982 63.0 602.849915 63.0 602.956909 63.0 603.181274 63.0 617.164612 111.0 626.73999 63.0 633.18457 63.0 635.120483 63.0 638.124023 63.0 663.155884 111.0 723.214722 222.0 723.36969 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341781 PEPMASS=513.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 334.1988 Da; putative annotation: N/A; putative formula: C16H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:9345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341781 SCANS=20242 50.580101 66.0 51.9146 62.0 52.748299 75.0 53.9883 64.0 55.060902 61.0 59.013199 261.0 60.2836 80.0 64.575699 91.0 68.384903 76.0 71.013298 258.0 78.4048 73.0 81.561897 71.0 82.906303 101.0 85.029198 150.0 89.024101 231.0 101.0243 612.0 112.985603 156.0 113.024498 212.0 119.034798 146.0 125.024498 159.0 131.034897 191.0 152.797607 100.0 161.045502 351.0 169.013794 168.0 174.9561 999.0 189.092606 154.0 194.9478 88.0 242.943497 183.0 255.029099 112.0 284.032715 302.0 284.401489 98.0 285.041504 117.0 288.462006 109.0 295.134003 177.0 300.999298 179.0 335.207489 830.0 336.210602 258.0 447.092987 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341782 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 192.0627 Da; putative annotation: N/A; putative formula: C11H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341782 SCANS=20243 50.393101 150.0 56.723701 187.0 57.033798 239.0 57.343102 167.0 59.0131 779.0 60.070999 162.0 60.920601 226.0 62.713299 203.0 65.243698 189.0 71.013 237.0 73.562798 207.0 83.049698 216.0 85.180702 222.0 88.059601 175.0 89.023903 671.0 95.868401 172.0 98.709702 221.0 109.029297 371.0 113.472504 203.0 121.029198 461.0 124.054001 206.0 125.024101 273.0 136.013504 193.0 150.548904 191.0 165.055603 849.0 169.014206 344.0 179.071198 999.0 189.0923 256.0 189.762604 218.0 193.0867 202.0 203.282501 208.0 206.550095 283.0 311.128296 261.0 339.123596 631.0 340.087585 234.0 340.128906 225.0 340.293793 217.0 341.139496 278.0 344.968994 213.0 359.151215 243.0 369.953491 216.0 373.415588 228.0 455.757202 234.0 491.191406 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341783 PEPMASS=208.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 31.8895 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_C_Spent_medium______Run135:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341783 SCANS=20244 55.017502 13.0 57.033199 133.0 58.0047 17.0 59.012501 171.0 59.138699 10.0 61.9869 12.0 62.952202 10.0 68.996803 16.0 71.012497 223.0 72.991798 18.0 73.028503 14.0 83.012497 67.0 84.020599 82.0 85.028099 790.0 87.007401 517.0 87.0439 19.0 89.023003 223.0 92.926598 58.0 97.028198 24.0 99.007202 43.0 101.023201 158.0 111.007599 122.0 113.023201 16.0 115.038696 22.0 119.033798 51.0 129.018204 899.0 130.021698 12.0 131.0336 11.0 141.018295 79.0 146.974701 13.0 159.029099 205.0 209.066299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341784 PEPMASS=357.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 175.9983 Da; putative annotation: N/A; putative formula: C4H5N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC23:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341784 SCANS=20245 59.012299 332.0 69.032997 17.0 71.012199 112.0 72.585503 21.0 73.028 158.0 75.954498 19.0 80.826302 15.0 81.120201 18.0 85.028 85.0 92.9263 92.0 97.028198 87.0 101.023003 201.0 103.038696 22.0 109.531197 19.0 113.024002 22.0 115.919403 24.0 131.033905 23.0 134.893707 166.0 146.865906 27.0 160.841202 25.0 163.060501 376.0 164.837906 21.0 186.193497 23.0 187.020599 24.0 193.164703 20.0 222.996094 25.0 253.135696 25.0 282.779388 21.0 293.707611 21.0 297.135193 999.0 298.137695 42.0 299.07901 22.0 329.234894 37.0 348.895813 23.0 357.070007 315.0 357.110596 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341785 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C3:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341785 SCANS=20246 54.599899 37.0 56.585602 39.0 58.342098 43.0 59.0131 156.0 62.050201 42.0 65.188004 37.0 81.777802 39.0 96.276703 40.0 101.024498 48.0 110.965103 43.0 115.076302 68.0 121.029602 136.0 123.0811 44.0 125.097198 104.0 135.0457 63.0 141.091995 64.0 145.086304 48.0 157.086594 69.0 169.087204 47.0 171.103104 212.0 180.078995 81.0 183.102493 44.0 185.118805 54.0 187.098007 249.0 188.101501 49.0 199.098297 164.0 199.133804 99.0 201.113998 236.0 211.096298 47.0 213.113297 131.0 213.5867 53.0 215.129196 53.0 222.089996 46.0 223.097702 222.0 225.092194 100.0 225.113297 100.0 260.933014 46.0 269.502502 43.0 270.238495 46.0 283.877197 42.0 287.223602 61.0 288.925598 50.0 295.676788 42.0 312.136902 67.0 313.144989 999.0 343.162994 50.0 344.089111 96.0 359.076996 64.0 359.114807 61.0 359.207794 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341786 PEPMASS=577.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 102.0276 Da; putative annotation: N/A; putative formula: H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:13903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341786 SCANS=20247 41.5732 165.0 59.013901 999.0 64.249298 285.0 71.013901 350.0 72.0056 159.0 87.0084 209.0 89.024399 490.0 94.029999 350.0 101.0242 344.0 124.040497 464.0 125.043098 182.0 210.431107 161.0 221.0672 203.0 253.119507 512.0 254.121506 419.0 398.164886 290.0 416.184204 192.0 458.327301 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341787 PEPMASS=436.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 242.1876 Da; putative annotation: N/A; putative formula: C14H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341787 SCANS=20248 55.018002 16.0 57.033798 15.0 59.0131 327.0 69.033897 19.0 71.013199 229.0 72.044701 12.0 72.992302 14.0 73.028801 48.0 83.013397 18.0 85.028999 161.0 89.024002 143.0 94.980301 18.0 97.029099 14.0 98.060997 32.0 101.0243 86.0 109.029503 36.0 114.055801 14.0 118.980499 32.0 140.071701 63.0 176.092194 13.0 194.085205 13.0 194.103195 251.0 199.170303 570.0 212.201797 561.0 236.202194 28.0 254.212601 35.0 266.212097 20.0 268.229492 11.0 270.24411 13.0 280.2276 11.0 284.222198 10.0 298.238586 80.0 358.258606 56.0 376.270203 999.0 400.215088 22.0 418.226715 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341788 PEPMASS=408.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Acetylmorphine (delta mass: 82.0012 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:9553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341788 SCANS=20249 59.012299 115.0 66.1231 10.0 67.916199 12.0 70.176598 18.0 78.957703 17.0 79.955902 17.0 82.045898 10.0 100.909103 15.0 114.981796 386.0 141.015106 106.0 152.994202 54.0 162.009293 13.0 166.158096 14.0 198.1474 14.0 217.039795 28.0 244.136002 781.0 266.117706 27.0 301.974609 24.0 325.184113 15.0 326.139313 999.0 326.184998 100.0 327.14209 32.0 348.120697 17.0 407.161407 13.0 408.212585 61.0 408.286896 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341789 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341789 SCANS=20250 55.018101 149.0 59.0131 265.0 64.050797 170.0 66.766602 155.0 67.126099 170.0 71.013298 340.0 72.9925 329.0 76.045799 170.0 83.0131 233.0 85.028999 270.0 86.197601 232.0 87.008301 363.0 97.029503 511.0 99.008102 273.0 99.722198 182.0 110.367302 218.0 113.024002 306.0 115.0037 550.0 139.040298 259.0 153.055405 173.0 175.024704 999.0 184.397202 187.0 193.251205 176.0 193.981705 212.0 197.045807 360.0 225.041306 211.0 255.050095 982.0 285.062103 311.0 345.043793 270.0 345.082001 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341790 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341790 SCANS=20251 59.0135 98.0 71.013802 228.0 73.029297 241.0 82.304497 67.0 83.014099 72.0 89.024399 544.0 92.065399 107.0 97.029503 319.0 101.0243 899.0 113.726898 67.0 119.034599 76.0 122.305901 69.0 122.711098 68.0 131.034897 149.0 143.034698 95.0 149.045593 999.0 161.0457 388.0 191.056305 286.0 302.357208 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341791 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 146.0741 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341791 SCANS=20252 57.033501 220.0 59.012798 735.0 66.345299 159.0 71.012802 404.0 72.992203 570.0 73.028397 697.0 75.007797 427.0 80.916 193.0 85.028397 310.0 87.007797 576.0 87.044296 194.0 89.023697 215.0 93.033798 217.0 97.028397 422.0 99.007599 207.0 99.044197 582.0 101.023499 268.0 103.068497 163.0 107.049004 195.0 111.044296 197.0 113.023201 196.0 115.039101 282.0 121.065102 290.0 123.044296 303.0 125.059898 238.0 125.872299 203.0 127.0392 352.0 135.044403 173.0 135.081207 198.0 137.059494 273.0 139.039703 228.0 151.075394 295.0 151.171402 164.0 153.055405 251.0 160.840897 317.0 161.060806 180.0 162.838303 274.0 163.076508 226.0 165.093597 196.0 169.050903 200.0 207.066696 219.0 225.987 358.0 232.099792 194.0 441.175903 299.0 451.167999 343.0 455.148285 231.0 487.180511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341792 PEPMASS=1137.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 976.7414 Da; putative annotation: N/A; putative formula: C54H104O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341792 SCANS=20253 71.012299 999.0 73.027901 363.0 81.286102 185.0 83.012398 240.0 85.027901 600.0 87.480301 197.0 89.022903 438.0 98.4048 195.0 101.0233 987.0 109.720001 199.0 109.853401 229.0 111.9879 233.0 112.984497 236.0 113.023003 417.0 136.919006 181.0 143.106796 405.0 161.043396 233.0 249.077805 254.0 261.433502 231.0 289.746094 237.0 351.328308 432.0 392.714691 205.0 397.331787 646.0 532.827515 230.0 548.407471 252.0 577.390625 450.0 738.756775 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341793 PEPMASS=389.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 191.2506 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341793 SCANS=20254 74.255402 163.0 82.029404 353.0 94.863098 199.0 103.742699 184.0 103.8965 180.0 108.045197 904.0 108.048302 180.0 112.040001 292.0 117.381302 161.0 118.207397 208.0 136.039993 999.0 197.044296 245.0 198.039902 291.0 251.516296 200.0 310.880402 230.0 372.477997 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341794 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 111.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:14346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341794 SCANS=20255 59.0131 29.0 61.988201 26.0 71.014503 88.0 85.034798 81.0 89.025902 41.0 101.021797 99.0 119.034302 12.0 131.034607 19.0 135.048706 236.0 154.949493 55.0 155.070801 27.0 161.038193 42.0 163.060501 999.0 164.065903 163.0 172.917801 58.0 178.076996 59.0 198.899994 62.0 201.083694 47.0 213.077499 16.0 217.0504 32.0 220.104599 65.0 229.057693 66.0 238.855392 17.0 239.198196 17.0 250.147003 95.0 251.076996 52.0 251.120697 26.0 251.135696 17.0 251.146896 122.0 252.122406 17.0 253.214203 96.0 253.2267 52.0 255.073807 35.0 255.231598 770.0 255.256897 53.0 256.233185 114.0 259.064697 106.0 259.082397 53.0 264.164001 134.0 267.152802 72.0 267.237091 143.0 269.211914 180.0 269.253296 288.0 271.129211 54.0 273.169189 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341795 PEPMASS=1443.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 1280.5306 Da; putative annotation: N/A; putative formula: C62H76N18O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:2749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341795 SCANS=20256 50.604401 194.0 54.8013 195.0 55.0163 168.0 59.012402 999.0 62.710999 201.0 69.514397 168.0 71.012398 565.0 75.272797 186.0 76.165298 168.0 77.016197 179.0 85.028 575.0 87.007301 420.0 89.023102 391.0 101.022797 476.0 112.984299 228.0 113.023003 549.0 127.0392 398.0 143.033798 392.0 145.049103 213.0 159.061295 209.0 446.281403 217.0 494.584503 307.0 871.68457 304.0 957.069519 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341796 PEPMASS=439.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 110.0367 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341796 SCANS=20257 51.3615 15.0 58.713501 19.0 67.505402 16.0 91.585602 21.0 109.028099 73.0 133.028107 24.0 137.147095 19.0 149.023605 30.0 161.023193 58.0 177.019302 24.0 184.146301 21.0 187.208694 22.0 188.9888 20.0 193.387695 20.0 199.037003 27.0 201.0186 52.0 205.086899 34.0 219.139404 106.0 220.641495 20.0 259.133514 36.0 261.148895 39.0 267.104095 41.0 284.030396 28.0 287.129211 101.0 300.841003 19.0 308.108307 22.0 309.041687 22.0 323.055206 32.0 329.139191 999.0 352.096985 23.0 393.169006 41.0 421.165588 954.0 427.299896 23.0 439.175598 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341797 PEPMASS=175.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 43.9978 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D118_NEG:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341797 SCANS=20258 89.282501 10.0 128.049896 22.0 129.053406 229.0 130.065704 128.0 131.069 999.0 175.058594 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341798 PEPMASS=615.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 436.061 Da; putative annotation: N/A; putative formula: C15H20N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341798 SCANS=20259 55.418098 83.0 59.013199 703.0 61.8167 96.0 63.2159 88.0 71.013298 502.0 78.958504 132.0 85.029099 360.0 87.008499 571.0 88.186401 101.0 89.0242 953.0 90.039703 94.0 95.013702 129.0 96.9599 350.0 96.969498 746.0 101.024399 746.0 113.024498 999.0 114.079697 84.0 118.261703 86.0 119.035004 562.0 150.522003 94.0 153.321793 116.0 161.045197 126.0 179.055801 247.0 216.928497 253.0 232.902298 199.0 253.882401 107.0 293.087585 362.0 312.296112 120.0 337.077606 190.0 408.427887 107.0 517.140625 309.0 536.981079 119.0 592.728271 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341799 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannitol (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341799 SCANS=20260 54.495602 141.0 59.012798 999.0 62.428799 161.0 71.013199 403.0 85.028999 303.0 89.024101 186.0 101.023903 491.0 101.732498 169.0 113.024002 257.0 117.739502 173.0 157.050903 235.0 163.061798 472.0 165.416107 172.0 169.485794 202.0 255.957001 202.0 293.12381 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341800 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 342.1464 Da; putative annotation: N/A; putative formula: C12H26N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341800 SCANS=20261 50.322899 59.0 52.252998 63.0 56.010399 72.0 58.1264 62.0 59.013199 518.0 68.543503 68.0 69.354897 70.0 70.333298 77.0 70.702599 76.0 71.013298 520.0 71.045197 73.0 71.292603 76.0 74.900101 82.0 85.028999 73.0 89.024101 913.0 91.913399 230.0 92.787697 73.0 97.445 75.0 101.0243 92.0 109.855904 75.0 113.0243 171.0 125.024002 131.0 131.034698 118.0 161.060593 578.0 169.013901 513.0 171.226501 77.0 173.023895 83.0 174.9561 82.0 188.645203 72.0 190.063797 83.0 191.056396 175.0 203.071198 273.0 205.087097 222.0 231.029602 97.0 231.746506 87.0 244.657394 76.0 265.368408 88.0 291.406586 90.0 300.998199 99.0 309.112915 999.0 310.116608 169.0 311.128693 171.0 315.229889 79.0 340.127014 109.0 341.139709 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341801 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 93.982 Da; putative annotation: N/A; putative formula: CH3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H6:scan:73 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341801 SCANS=20262 57.033798 134.0 59.0131 435.0 61.987598 138.0 71.013298 744.0 72.992401 218.0 73.029099 223.0 75.008202 312.0 78.958397 208.0 81.990601 160.0 83.049896 262.0 85.029198 283.0 87.008301 201.0 89.024399 150.0 95.049896 169.0 97.029099 276.0 99.0084 525.0 99.044899 159.0 101.0242 345.0 109.029404 199.0 109.065399 247.0 111.045197 264.0 112.985703 304.0 113.024498 420.0 115.003799 341.0 115.039703 157.0 116.071297 147.0 117.019402 260.0 119.035004 218.0 128.0354 162.0 131.034698 205.0 133.050705 312.0 139.040207 222.0 139.076401 174.0 141.056 174.0 152.995499 544.0 153.017899 151.0 154.997101 198.0 165.092102 195.0 167.071503 143.0 171.0056 133.0 183.030197 144.0 183.066605 288.0 183.102707 191.0 201.075607 142.0 205.052597 416.0 207.048706 135.0 227.092194 173.0 245.042801 504.0 245.067398 999.0 245.102295 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341802 PEPMASS=1043.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 540.154 Da; putative annotation: N/A; putative formula: C23H24N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_20_HILICneg:scan:13917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341802 SCANS=20263 89.025002 97.0 101.024803 161.0 113.025398 66.0 144.5849 63.0 161.046494 328.0 179.057693 111.0 221.068298 149.0 263.077393 93.0 341.107208 87.0 383.122192 133.0 425.125214 113.0 539.140381 999.0 540.944397 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341803 PEPMASS=400.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 221.7943 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:3797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341803 SCANS=20264 44.996399 137.0 46.998798 69.0 57.031601 59.0 58.004799 59.0 59.010899 466.0 60.0149 137.0 61.014099 69.0 61.986099 275.0 71.010498 602.0 72.018303 59.0 73.027298 137.0 75.004097 69.0 83.000999 69.0 85.028503 476.0 86.030602 137.0 87.005798 343.0 88.012802 137.0 88.752701 59.0 89.023003 999.0 90.028297 275.0 91.025803 343.0 97.029297 137.0 101.0233 275.0 102.025803 137.0 103.027603 69.0 111.004898 69.0 112.675499 137.0 113.018799 840.0 114.025101 275.0 115.026703 343.0 119.031097 275.0 120.037498 69.0 121.038902 69.0 125.019997 69.0 127.028397 69.0 131.028793 206.0 133.040894 137.0 143.032104 206.0 145.044205 69.0 149.048996 69.0 151.049393 69.0 159.0336 69.0 161.047897 275.0 162.044601 206.0 163.053406 69.0 177.042603 69.0 179.050995 343.0 180.056595 206.0 181.059402 206.0 191.024399 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341804 PEPMASS=367.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 60.0095 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:3832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341804 SCANS=20265 58.399399 86.0 59.0121 400.0 60.3344 86.0 61.9874 100.0 67.025101 86.0 71.013 200.0 72.991402 86.0 75.004204 86.0 80.913399 86.0 81.067703 86.0 83.011398 86.0 85.008003 200.0 85.4114 86.0 87.008598 86.0 89.021797 86.0 95.007896 86.0 97.026703 86.0 98.999603 86.0 100.035698 86.0 101.020699 200.0 103.020699 200.0 109.013702 86.0 109.486702 86.0 111.014 100.0 113.030998 300.0 115.025398 100.0 119.026703 100.0 125.021797 200.0 127.019096 200.0 139.0103 86.0 145.034302 200.0 150.920105 86.0 157.030396 400.0 169.035004 100.0 186.468201 100.0 187.042496 400.0 202.996994 100.0 205.048492 300.0 217.060593 300.0 239.084793 86.0 247.066696 300.0 277.071991 400.0 285.037689 86.0 307.077515 999.0 325.077789 86.0 325.186798 86.0 349.109314 86.0 366.404907 86.0 367.112701 828.0 367.355103 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341805 PEPMASS=259.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 98.0004 Da; putative annotation: N/A; putative formula: C4H2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341805 SCANS=20266 57.033798 44.0 59.012901 85.0 61.765099 33.0 67.376602 32.0 69.033798 42.0 71.013199 106.0 71.0494 57.0 73.906097 33.0 83.013199 41.0 83.049797 49.0 85.0289 117.0 95.049797 55.0 97.029404 75.0 99.008499 85.0 99.044899 156.0 99.923798 36.0 101.468399 38.0 109.029503 128.0 110.0373 38.0 111.008797 298.0 111.044998 123.0 113.024399 132.0 115.003502 999.0 123.044899 72.0 125.060699 169.0 127.0401 86.0 129.019302 137.0 133.968201 39.0 135.045395 52.0 143.296402 49.0 153.055695 129.0 155.0345 123.0 157.013901 49.0 158.128403 36.0 159.0298 225.0 161.507797 39.0 167.034897 51.0 185.045502 71.0 197.045105 58.0 199.024704 568.0 259.046387 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341806 PEPMASS=385.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 44.0037 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341806 SCANS=20267 71.012703 169.0 71.117104 95.0 89.023804 228.0 89.247597 143.0 91.019997 147.0 97.064903 224.0 101.024399 158.0 112.985802 154.0 113.023903 173.0 118.003403 107.0 119.0149 246.0 119.033699 437.0 148.899902 143.0 149.023605 118.0 161.118393 173.0 175.003296 999.0 180.073807 242.0 190.027405 522.0 191.032593 353.0 191.893997 103.0 205.049606 764.0 205.465607 81.0 206.923492 235.0 221.082199 316.0 221.176498 158.0 221.612701 103.0 222.239105 114.0 223.060898 250.0 247.063507 617.0 247.283203 77.0 248.065002 209.0 265.072601 154.0 267.079193 345.0 306.035614 95.0 341.111908 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341807 PEPMASS=1007.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 446.3566 Da; putative annotation: N/A; putative formula: C25H46N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_D_Lip_Neg:scan:4152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341807 SCANS=20268 103.5877 19.0 104.591103 17.0 125.583801 22.0 129.840103 21.0 147.277405 29.0 147.286499 31.0 147.296005 38.0 147.305206 59.0 147.315002 110.0 147.325302 46.0 147.333298 35.0 147.343307 38.0 147.359802 25.0 149.376999 26.0 152.257996 22.0 168.000702 26.0 173.404694 209.0 271.765106 31.0 279.231506 291.0 281.247101 999.0 297.242004 163.0 383.855499 30.0 521.118713 30.0 561.486816 694.0 717.49292 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341808 PEPMASS=979.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 818.2849 Da; putative annotation: N/A; putative formula: C50H46N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341808 SCANS=20269 58.297901 199.0 63.308102 203.0 63.885601 175.0 65.524597 197.0 71.012199 417.0 73.027802 581.0 83.012604 199.0 87.0075 232.0 89.022797 289.0 96.958603 239.0 96.968201 441.0 97.028099 303.0 99.688004 203.0 101.023003 879.0 113.023102 350.0 139.139694 245.0 161.044693 999.0 167.699707 241.0 221.066605 249.0 229.209793 228.0 272.933594 246.0 391.087708 229.0 441.158997 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341809 PEPMASS=520.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 341.1937 Da; putative annotation: N/A; putative formula: C13H19N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341809 SCANS=20270 102.0578 103.0 128.035995 370.0 146.043304 50.0 153.070908 23.0 166.087006 24.0 171.152893 40.0 185.163406 46.0 193.048996 21.0 209.129105 22.0 211.1436 183.0 217.047699 47.0 223.147598 45.0 225.084702 34.0 228.172302 100.0 229.155502 234.0 240.053101 23.0 254.174698 36.0 258.162598 45.0 271.157013 40.0 278.106293 25.0 299.196503 29.0 301.177704 281.0 305.975311 26.0 311.169312 33.0 314.209106 160.0 314.225006 67.0 326.216614 41.0 352.172791 28.0 355.079498 60.0 355.152893 60.0 355.167908 85.0 356.214386 57.0 357.265594 50.0 358.201385 540.0 358.239685 21.0 400.190308 26.0 400.211609 128.0 412.210693 69.0 430.220703 999.0 430.26651 47.0 442.223297 91.0 460.242706 198.0 484.23999 162.0 502.220001 42.0 502.242004 114.0 502.280396 34.0 520.138916 26.0 520.164124 34.0 520.212891 60.0 520.250977 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341810 PEPMASS=177.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 28.0314 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:2676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341810 SCANS=20271 55.017899 201.0 55.018299 257.0 55.0187 191.0 59.012402 208.0 59.012901 351.0 59.013302 415.0 59.013699 290.0 71.012299 324.0 71.012901 591.0 71.013496 814.0 71.014 671.0 71.014603 395.0 72.991997 195.0 72.992599 296.0 72.993202 267.0 73.028702 228.0 73.029297 279.0 73.0299 199.0 75.008202 258.0 75.008797 234.0 89.023903 220.0 89.024696 216.0 99.007103 178.0 99.008102 314.0 99.009003 385.0 99.009903 282.0 101.022697 236.0 101.023697 408.0 101.024696 488.0 101.025597 342.0 101.026604 179.0 131.032898 340.0 131.034393 538.0 131.035797 557.0 131.037201 361.0 133.028397 228.0 133.0298 258.0 145.048706 195.0 145.0504 294.0 145.052094 282.0 145.053696 182.0 177.014893 451.0 177.017105 777.0 177.019302 999.0 177.021606 767.0 177.023804 446.0 177.073303 180.0 177.0755 301.0 177.077698 333.0 177.080002 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341811 PEPMASS=490.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 313.0091 Da; putative annotation: N/A; putative formula: C13H7N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_19NEG:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341811 SCANS=20272 50.436001 80.0 51.583 74.0 53.006901 66.0 55.122898 71.0 56.604 93.0 57.572498 73.0 65.093102 71.0 71.013603 127.0 75.008598 308.0 85.029602 468.0 87.008698 200.0 89.442596 76.0 95.013603 245.0 96.147499 86.0 99.008598 216.0 102.011803 76.0 112.981697 76.0 113.024498 999.0 125.931396 79.0 129.019302 203.0 155.008301 84.0 168.398407 78.0 175.024994 139.0 177.041 653.0 195.051498 689.0 216.292099 93.0 232.036499 96.0 237.992004 72.0 268.012695 395.0 270.009094 351.0 293.991699 121.0 446.041901 248.0 480.548798 88.0 490.053101 465.0 490.208008 84.0 490.303314 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341812 PEPMASS=663.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 486.2996 Da; putative annotation: N/A; putative formula: C23H46N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341812 SCANS=20273 57.0336 368.0 59.012798 424.0 68.994301 160.0 69.033501 138.0 71.012802 411.0 72.991997 344.0 73.028503 380.0 75.007896 120.0 83.012703 111.0 83.049301 117.0 85.028503 747.0 87.007599 373.0 87.044098 200.0 93.033501 140.0 95.012901 115.0 95.049103 143.0 97.028198 322.0 99.007698 674.0 99.044197 563.0 101.023102 278.0 101.059502 113.0 109.0289 123.0 111.080399 135.0 112.984398 246.0 113.023499 624.0 123.043701 109.0 123.080902 111.0 125.022903 112.0 125.060204 164.0 125.095703 109.0 131.034698 110.0 135.080994 106.0 137.023697 153.0 137.096207 114.0 139.038406 105.0 141.018295 999.0 142.021698 123.0 149.096207 116.0 153.018005 108.0 159.0289 145.0 177.127106 99.0 187.095703 118.0 193.122406 104.0 211.108994 147.0 217.312897 563.0 303.297607 156.0 331.191101 115.0 503.303894 390.0 505.319702 165.0 663.353821 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341813 PEPMASS=703.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 506.2166 Da; putative annotation: N/A; putative formula: C27H30N4O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098365_n:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341813 SCANS=20274 53.424198 47.0 54.032398 50.0 59.012299 116.0 60.137699 51.0 64.919098 64.0 71.012398 64.0 73.070099 54.0 95.395302 59.0 112.983902 88.0 121.027901 170.0 127.003403 51.0 137.023804 80.0 153.055206 383.0 165.056 76.0 170.652603 55.0 181.013 78.0 182.021194 123.0 183.028503 135.0 197.044998 999.0 198.048904 111.0 204.6819 58.0 231.312805 77.0 326.066711 71.0 329.139191 131.0 330.143585 156.0 341.089111 154.0 342.091797 111.0 349.118805 62.0 429.095001 63.0 478.244202 63.0 500.742889 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341814 PEPMASS=416.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE (delta mass: 237.8986 Da; putative annotation: N/A; putative formula: CH3O8PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341814 SCANS=20275 59.014 857.0 71.014198 883.0 73.029999 418.0 75.616898 135.0 85.029999 327.0 89.024696 359.0 99.010101 157.0 99.161201 149.0 99.926201 301.0 100.934196 191.0 101.024803 996.0 101.626701 137.0 110.780296 126.0 113.025299 429.0 116.929497 605.0 139.955902 137.0 140.9655 265.0 144.882401 137.0 154.946106 161.0 156.960907 249.0 161.0466 353.0 166.945297 252.0 172.919907 247.0 176.964996 230.0 182.939697 314.0 183.947403 146.0 184.955902 389.0 206.938995 237.0 210.936401 154.0 216.997696 281.0 226.2034 127.0 228.945999 511.0 250.928894 185.0 254.925507 248.0 260.986694 947.0 272.93689 703.0 294.917603 250.0 304.975891 231.0 348.963806 275.0 417.255615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341815 PEPMASS=196.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 31.013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341815 SCANS=20276 57.0331 20.0 59.012501 50.0 71.012497 57.0 72.991699 19.0 75.007301 235.0 85.028099 31.0 87.007401 365.0 88.010696 23.0 89.023003 95.0 99.0075 54.0 101.023102 25.0 105.017998 661.0 106.021599 53.0 111.007301 34.0 129.018204 493.0 130.021606 59.0 147.0289 445.0 148.032501 52.0 159.0289 64.0 165.039398 33.0 177.039703 346.0 178.042892 66.0 182.073105 10.0 195.0504 999.0 196.053894 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341816 PEPMASS=989.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 324.0983 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_71:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341816 SCANS=20277 136.867401 77.0 145.617599 77.0 161.046799 589.0 341.108093 440.0 443.239685 394.0 457.146912 77.0 491.89389 77.0 587.078796 77.0 665.204407 581.0 665.212585 790.0 665.220825 572.0 768.252625 440.0 827.26593 303.0 827.270508 427.0 827.270508 999.0 827.279602 380.0 827.316223 77.0 828.257996 217.0 828.257996 427.0 828.280884 217.0 829.273499 372.0 869.276123 473.0 912.302673 380.0 915.276001 77.0 989.286499 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341817 PEPMASS=645.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 142.0241 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:5516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341817 SCANS=20278 58.005402 14.0 59.013199 999.0 71.013397 292.0 72.992699 27.0 73.029198 21.0 85.029404 29.0 87.0084 68.0 89.0242 231.0 92.065201 11.0 97.029404 11.0 101.024399 148.0 113.024498 102.0 119.034897 26.0 125.024597 27.0 141.016998 325.0 153.016998 87.0 161.045898 23.0 165.016403 20.0 179.056396 59.0 221.066803 155.0 227.568604 14.0 243.025604 12.0 243.048599 149.0 273.058105 20.0 274.784088 13.0 303.070709 18.0 331.183594 11.0 341.107697 18.0 363.089386 26.0 503.161499 493.0 525.143494 407.0 585.166382 26.0 597.263672 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341818 PEPMASS=1343.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1164.5975 Da; putative annotation: N/A; putative formula: C60H92N8O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8397:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341818 SCANS=20279 71.013702 90.0 87.0084 166.0 89.023201 208.0 99.015099 36.0 101.024597 147.0 112.013603 40.0 113.022903 460.0 119.031303 84.0 125.027 64.0 127.036499 39.0 143.0327 129.0 153.016602 59.0 155.0336 44.0 157.008499 48.0 159.025101 106.0 161.044205 249.0 179.057495 154.0 221.065201 87.0 250.985199 37.0 275.07251 196.0 347.209015 60.0 383.257202 36.0 522.312378 151.0 547.348877 62.0 589.367004 39.0 592.679626 86.0 596.643188 37.0 605.853577 37.0 643.332214 76.0 679.408508 59.0 687.307129 44.0 841.422302 49.0 842.467773 66.0 919.419189 48.0 933.447327 38.0 950.527771 36.0 967.440186 143.0 1003.504211 119.0 1075.567993 41.0 1099.482666 64.0 1105.533325 113.0 1106.570801 70.0 1165.572754 39.0 1171.072754 50.0 1237.602417 124.0 1238.573486 93.0 1297.604004 999.0 1297.719849 111.0 1298.609131 386.0 1299.592041 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341819 PEPMASS=954.651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 786.5845 Da; putative annotation: N/A; putative formula: C41H74N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_4:scan:25014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341819 SCANS=20280 150.053406 847.0 193.092407 858.0 625.981018 109.0 741.279297 109.0 752.770996 109.0 777.512024 109.0 895.567505 293.0 908.572571 434.0 908.615723 109.0 908.620483 999.0 908.634827 662.0 908.639587 532.0 908.653992 119.0 908.658813 738.0 909.593079 109.0 909.626587 250.0 909.63623 771.0 909.640991 261.0 909.650574 250.0 909.650574 630.0 909.650574 890.0 909.655396 119.0 909.674622 738.0 909.827881 402.0 910.618896 119.0 910.618896 586.0 910.633301 652.0 910.657288 109.0 910.657288 565.0 910.66687 510.0 912.034119 619.0 954.973572 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341820 PEPMASS=355.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 183.0906 Da; putative annotation: N/A; putative formula: C10H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:22_b1t2_Nrp:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341820 SCANS=20281 54.426998 16.0 59.213001 16.0 68.268501 17.0 145.065002 33.0 154.0867 33.0 157.052994 149.0 171.068604 297.0 172.076202 999.0 184.076096 75.0 186.056 86.0 200.072403 41.0 214.930603 17.0 311.177002 22.0 355.167114 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341821 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 84.0221 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341821 SCANS=20282 81.849197 79.0 97.6511 52.0 99.007599 68.0 131.058304 99.0 133.065399 89.0 134.089203 57.0 138.938507 51.0 141.081497 100.0 146.963593 86.0 147.055603 86.0 148.294495 85.0 150.008804 75.0 155.8237 79.0 157.034805 91.0 158.039505 80.0 159.047302 216.0 159.077103 123.0 161.021698 75.0 173.074402 48.0 174.957596 174.0 175.033295 48.0 175.083893 140.0 181.064606 85.0 185.061493 52.0 197.070801 69.0 199.078995 117.0 199.120697 83.0 200.064896 49.0 201.057495 155.0 201.099197 65.0 224.056 52.0 225.066406 58.0 225.1026 62.0 241.114197 54.0 241.215805 63.0 241.445007 57.0 242.931305 72.0 243.028 52.0 243.064301 999.0 243.120102 143.0 243.139008 166.0 243.169495 88.0 243.197098 71.0 243.236298 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341822 PEPMASS=667.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Bromo-4-chloro-1H-indole (delta mass: 439.9829 Da; putative annotation: N/A; putative formula: C13H15O11P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:6993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341822 SCANS=20283 64.019402 16.0 79.957603 336.0 80.965401 29.0 111.986504 14.0 127.991302 38.0 135.056595 12.0 143.986496 48.0 147.973297 34.0 155.976593 65.0 191.953293 41.0 227.930206 999.0 668.122009 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341823 PEPMASS=384.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 191.9614 Da; putative annotation: N/A; putative formula: C8HO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC150:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341823 SCANS=20284 54.592098 104.0 59.012402 207.0 61.9687 104.0 70.921898 107.0 71.012398 207.0 72.991699 448.0 73.028099 139.0 74.1493 105.0 85.027901 419.0 91.905899 465.0 92.926598 258.0 94.923698 122.0 96.959198 136.0 100.068604 117.0 113.023102 816.0 123.0205 174.0 128.891006 176.0 140.800003 105.0 179.108902 139.0 193.035995 213.0 194.037292 130.0 205.017593 172.0 209.118103 151.0 255.037506 152.0 303.431213 123.0 319.009796 181.0 349.019196 713.0 384.137299 256.0 384.192413 113.0 385.149414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341824 PEPMASS=545.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 366.1164 Da; putative annotation: N/A; putative formula: C14H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:12392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341824 SCANS=20285 53.191299 275.0 59.014099 999.0 71.014 385.0 89.024597 669.0 99.889603 301.0 101.024803 411.0 104.480598 291.0 179.057907 336.0 266.457886 278.0 307.818512 289.0 335.129486 288.0 408.114685 309.0 485.154694 537.0 503.1633 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341825 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 26.0462 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_11_HILICneg:scan:10380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341825 SCANS=20286 58.030102 237.0 59.014198 306.0 71.014397 188.0 73.041702 104.0 83.013802 128.0 84.608398 110.0 87.009003 999.0 97.029503 97.0 98.061699 110.0 100.040802 277.0 101.024498 134.0 101.440498 96.0 108.045898 113.0 115.040901 290.0 115.088203 179.0 116.072403 125.0 119.035797 140.0 119.050201 133.0 126.056999 154.0 138.056 180.0 154.0522 95.0 165.067795 385.0 172.109497 476.0 180.065994 578.0 186.124802 97.0 200.507797 87.0 235.147095 189.0 290.089905 370.0 292.167603 258.0 294.900299 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341826 PEPMASS=835.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 642.3442 Da; putative annotation: N/A; putative formula: C33H54O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341826 SCANS=20287 59.012798 335.0 67.555901 198.0 71.012802 463.0 72.992104 570.0 75.007896 529.0 76.488602 185.0 85.028397 426.0 91.948898 207.0 102.956001 272.0 103.084801 263.0 106.3228 193.0 112.984802 602.0 113.023499 999.0 123.194099 191.0 153.895599 192.0 157.013504 186.0 163.478302 239.0 175.411804 165.0 193.035294 787.0 206.881897 243.0 224.871094 210.0 228.9048 191.0 255.925095 209.0 256.446594 198.0 285.005615 198.0 303.355804 164.0 303.384705 199.0 303.500397 295.0 322.3396 185.0 334.462585 176.0 351.057892 500.0 697.527588 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341827 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 94.0421 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B10:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341827 SCANS=20288 53.6535 185.0 57.033901 196.0 59.0131 999.0 69.275497 177.0 71.0131 251.0 75.007896 218.0 78.969803 194.0 80.980499 211.0 83.049698 333.0 83.128998 202.0 85.0289 255.0 94.962601 258.0 111.044899 312.0 120.528198 207.0 151.039902 293.0 151.113098 342.0 158.940201 401.0 168.956604 219.0 219.1707 228.0 227.103699 240.0 257.104095 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341828 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C10H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341828 SCANS=20289 57.033798 251.0 59.012901 685.0 71.012703 309.0 72.992104 623.0 73.028397 886.0 75.007896 648.0 83.012604 299.0 83.049202 243.0 85.028503 469.0 87.007797 538.0 87.044098 267.0 95.0494 268.0 97.028503 487.0 99.007599 253.0 99.044296 316.0 101.023697 488.0 107.049202 316.0 109.028503 448.0 109.064796 242.0 111.007599 197.0 111.0439 284.0 112.984802 278.0 113.023399 320.0 113.059998 250.0 116.927399 312.0 121.065002 201.0 123.044296 394.0 125.023697 236.0 125.060303 221.0 127.039398 201.0 129.018707 313.0 137.059692 348.0 139.039093 223.0 147.080704 210.0 149.060196 189.0 151.0392 322.0 151.075607 260.0 153.054794 196.0 155.033997 201.0 161.059692 211.0 163.076401 261.0 165.055405 226.0 189.091904 210.0 219.194901 999.0 233.118195 193.0 271.133514 201.0 301.144196 214.0 303.124207 221.0 303.1586 205.0 497.201294 948.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341829 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 170.1543 Da; putative annotation: N/A; putative formula: C8H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341829 SCANS=20290 55.511902 42.0 59.012699 212.0 59.616299 39.0 71.012703 85.0 88.457497 49.0 89.0233 187.0 96.959099 210.0 101.023201 121.0 105.018204 58.0 113.023499 56.0 119.034302 70.0 131.446106 45.0 154.2901 40.0 160.951599 64.0 161.132797 123.0 170.451401 52.0 179.055298 64.0 187.036102 52.0 187.112701 63.0 189.423401 46.0 205.122894 234.0 223.133102 123.0 228.670303 47.0 241.002197 588.0 249.112701 492.0 250.944901 47.0 267.123108 77.0 303.504303 99.0 369.15509 79.0 429.046509 999.0 429.142914 83.0 429.174713 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341830 PEPMASS=869.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 702.2174 Da; putative annotation: N/A; putative formula: C35H34N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:18706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341830 SCANS=20291 61.9869 319.0 62.4095 24.0 72.919601 25.0 81.033203 68.0 83.012398 133.0 102.955498 29.0 112.984299 76.0 119.945503 93.0 123.0438 323.0 124.047401 31.0 125.023201 725.0 125.031799 55.0 126.026802 31.0 129.974396 113.0 134.072296 28.0 146.964798 56.0 149.023804 53.0 151.002594 34.0 152.060394 32.0 167.033997 999.0 168.037598 58.0 174.955002 66.0 179.033905 68.0 191.0345 87.0 195.450699 30.0 209.044205 29.0 223.075302 38.0 234.560394 31.0 237.090302 34.0 241.787094 31.0 265.087189 40.0 334.858002 31.0 404.778412 38.0 419.114014 132.0 428.269287 34.0 498.8125 34.0 545.143677 150.0 707.19873 437.0 708.199219 160.0 825.320679 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341831 PEPMASS=917.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 738.3749 Da; putative annotation: N/A; putative formula: C42H54N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341831 SCANS=20292 83.019897 41.0 85.035103 61.0 89.024101 117.0 97.027 74.0 101.023499 197.0 113.023804 216.0 119.037003 130.0 127.041801 116.0 131.034195 78.0 142.030396 36.0 143.034195 221.0 145.050995 105.0 149.043701 62.0 155.041306 24.0 159.032394 56.0 161.043396 282.0 167.031998 22.0 174.951706 33.0 177.073593 31.0 179.056396 246.0 203.0578 33.0 221.065796 67.0 245.070206 28.0 263.078796 210.0 298.997894 36.0 310.100311 24.0 323.096802 145.0 352.559204 33.0 363.141907 28.0 369.207092 53.0 376.998413 28.0 381.189697 29.0 424.069 37.0 427.111115 23.0 460.244507 21.0 475.274902 28.0 483.838989 24.0 485.281006 22.0 498.122406 26.0 513.064514 27.0 514.891479 22.0 517.125977 31.0 547.285522 173.0 709.343628 167.0 823.373413 36.0 871.287598 23.0 871.396179 999.0 872.396729 224.0 873.422607 51.0 917.383972 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341832 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 88.0313 Da; putative annotation: N/A; putative formula: C7H4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RZM_BESC-866-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run495:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341832 SCANS=20293 93.034599 75.0 95.050201 27.0 121.029602 18.0 122.9701 13.0 123.045197 474.0 125.0606 11.0 133.029602 418.0 135.045395 16.0 138.965103 25.0 147.912201 22.0 147.921997 27.0 147.931396 21.0 151.0401 999.0 151.046997 15.0 163.039993 34.0 166.960007 29.0 173.498199 14.0 182.954605 27.0 200.286301 10.0 202.078796 337.0 202.095901 66.0 202.100403 47.0 210.949707 97.0 211.097595 13.0 228.960403 89.0 256.9552 25.0 257.046112 19.0 257.082001 290.0 257.102814 29.0 257.139404 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341833 PEPMASS=329.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 164.0635 Da; putative annotation: N/A; putative formula: C5H14N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341833 SCANS=20294 61.9879 279.0 72.992798 16.0 89.023399 17.0 91.055397 61.0 92.025497 209.0 101.036003 73.0 103.051804 276.0 117.036903 79.0 119.049301 208.0 130.089996 83.0 135.032806 970.0 135.043701 42.0 147.045807 712.0 153.0746 45.0 155.085297 68.0 165.056198 999.0 165.077896 70.0 329.0466 66.0 329.085999 33.0 329.127991 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341834 PEPMASS=368.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 189.9055 Da; putative annotation: N/A; putative formula: CH2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341834 SCANS=20295 52.721199 119.0 59.012699 276.0 71.012802 347.0 73.028503 105.0 73.596397 107.0 77.195602 104.0 81.834198 99.0 85.028397 196.0 87.007301 113.0 89.023201 380.0 97.010696 477.0 101.023201 220.0 105.363297 102.0 112.984703 999.0 113.0233 255.0 131.0345 116.0 161.044601 233.0 164.926193 425.0 169.953995 97.0 174.955399 159.0 184.985703 102.0 224.880905 107.0 224.901794 182.0 232.924805 228.0 254.906097 290.0 307.009308 146.0 323.099213 171.0 357.261993 103.0 368.884491 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341835 PEPMASS=291.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 130.1357 Da; putative annotation: N/A; putative formula: C4H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-4-454-3-S_IR02__074:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341835 SCANS=20296 53.3214 131.0 54.692299 160.0 69.2882 147.0 71.012299 636.0 81.086998 140.0 83.012703 162.0 85.027802 316.0 101.023003 908.0 113.023003 256.0 126.420799 224.0 161.044495 535.0 165.126999 205.0 181.217697 168.0 291.200989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341836 PEPMASS=129.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 19.9114 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_101:scan:4248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341836 SCANS=20297 50.080299 344.0 61.987598 564.0 73.812798 394.0 83.928703 438.0 85.937798 999.0 98.341599 332.0 110.028702 355.0 116.590202 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341837 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 62.0002 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341837 SCANS=20298 59.014301 24.0 65.040802 25.0 108.022598 65.0 109.0298 245.0 135.046005 145.0 136.0177 164.0 137.023697 220.0 141.071503 260.0 163.041504 299.0 167.087601 566.0 193.089294 43.0 211.0784 999.0 216.052994 46.0 227.085098 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341838 PEPMASS=1311.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 808.4612 Da; putative annotation: N/A; putative formula: C43H68O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341838 SCANS=20299 95.012703 200.0 97.028397 87.0 101.0233 587.0 113.0233 999.0 125.023201 170.0 143.033997 256.0 153.155106 87.0 161.044601 598.0 179.055496 246.0 207.069504 121.0 220.636093 94.0 221.066498 690.0 225.139694 204.0 249.624207 95.0 250.936493 82.0 323.099792 208.0 485.151611 463.0 819.68573 104.0 899.493286 173.0 1205.606689 489.0 1223.616577 692.0 1265.607178 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341839 PEPMASS=318.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0041 Da; putative annotation: N/A; putative formula: H3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_66:scan:37740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341839 SCANS=20300 212.029694 242.0 212.031998 544.0 226.010803 335.0 228.026306 412.0 228.028702 717.0 254.472702 275.0 256.02359 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341840 PEPMASS=257.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 94.1148 Da; putative annotation: N/A; putative formula: C8H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_25a_NEG:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341840 SCANS=20301 57.033501 80.0 58.004902 14.0 59.012798 532.0 59.0163 15.0 69.033501 16.0 71.012901 413.0 71.049202 146.0 72.991997 21.0 73.028503 331.0 73.064598 20.0 78.917702 20.0 78.958099 14.0 79.956398 15.0 80.915901 33.0 81.033501 24.0 83.049202 121.0 85.028503 34.0 85.064796 22.0 87.044197 22.0 97.028503 145.0 99.044197 73.0 101.059799 396.0 115.039001 91.0 127.0392 42.0 139.111893 41.0 141.127502 46.0 145.049698 381.0 167.143295 58.0 169.100906 15.0 177.1642 24.0 179.143005 15.0 184.001297 16.0 184.502701 16.0 184.999496 17.0 185.096497 21.0 192.988907 18.0 193.159302 35.0 195.138702 52.0 195.174103 46.0 198.068207 19.0 213.091507 244.0 213.125702 30.0 216.989304 20.0 220.845505 35.0 221.154404 40.0 239.1651 343.0 257.053711 26.0 257.081207 28.0 257.149506 26.0 257.175812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341841 PEPMASS=1007.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 814.4743 Da; putative annotation: N/A; putative formula: C41H71N2O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4c-SA3-CC:scan:6786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341841 SCANS=20302 71.012299 491.0 72.991302 267.0 85.028099 256.0 89.023003 270.0 92.104599 128.0 92.110298 428.0 101.023003 427.0 112.442596 138.0 113.023003 678.0 143.470993 137.0 154.994995 309.0 161.044006 318.0 193.033798 253.0 230.392593 155.0 284.623413 151.0 386.582214 137.0 399.238586 875.0 417.24939 999.0 839.231689 138.0 845.357727 660.0 965.400818 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341842 PEPMASS=300.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 42.0077 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14239:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341842 SCANS=20303 40.0186 65.0 41.995899 137.0 54.106602 93.0 59.014301 266.0 61.988899 91.0 75.008797 204.0 79.958199 148.0 80.114502 65.0 80.967003 70.0 81.952698 70.0 84.009697 82.0 87.008797 76.0 96.959999 414.0 97.157204 55.0 99.021202 62.0 100.041199 113.0 115.002899 74.0 123.031502 58.0 126.054802 79.0 130.981796 106.0 136.900299 67.0 136.939194 101.0 138.970795 300.0 139.985901 91.0 148.989594 77.0 149.060806 74.0 149.994705 72.0 150.971207 65.0 154.946899 79.0 159.068695 93.0 165.021805 86.0 180.980606 69.0 198.993393 542.0 203.037994 64.0 208.956604 57.0 212.429306 67.0 228.065002 76.0 234.082397 89.0 237.195602 70.0 240.088501 86.0 240.104599 58.0 267.135498 91.0 281.978485 84.0 298.122803 96.0 298.227386 130.0 299.039093 98.0 299.079407 65.0 299.149811 194.0 299.599091 53.0 300.040314 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341843 PEPMASS=207.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_56NEG:scan:5350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341843 SCANS=20304 60.1549 37.0 60.8913 39.0 71.013802 70.0 73.029503 133.0 73.728897 38.0 75.003098 67.0 77.004601 42.0 91.130302 38.0 95.663803 38.0 99.008499 44.0 118.993401 363.0 135.081696 149.0 143.071198 42.0 147.081802 92.0 161.046097 494.0 162.983398 272.0 163.113098 116.0 172.882797 44.0 186.125702 45.0 189.092606 62.0 195.114502 42.0 198.496307 39.0 206.973297 89.0 207.1035 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341844 PEPMASS=371.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 178.0242 Da; putative annotation: N/A; putative formula: C13H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341844 SCANS=20305 55.1912 121.0 59.012501 735.0 71.012398 552.0 71.048698 287.0 72.735802 112.0 72.991798 240.0 75.007401 278.0 85.028198 716.0 87.007202 516.0 89.022903 142.0 92.667397 145.0 99.007202 377.0 113.022797 804.0 117.017601 195.0 123.044197 176.0 127.039001 384.0 127.050301 261.0 129.018005 173.0 153.002502 188.0 165.005402 143.0 167.019501 738.0 180.040695 295.0 193.034897 999.0 195.029205 554.0 195.049896 265.0 195.066299 283.0 202.617203 137.0 235.2612 153.0 245.886398 179.0 303.071411 470.0 318.177185 157.0 325.048492 854.0 371.052887 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341845 PEPMASS=589.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 420.3275 Da; putative annotation: N/A; putative formula: C25H45N2OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P76:scan:19865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341845 SCANS=20306 151.0392 999.0 165.218597 73.0 241.107803 639.0 333.150208 95.0 457.320709 426.0 501.324097 588.0 543.366699 426.0 543.370422 441.0 543.374084 477.0 543.38147 448.0 544.374573 588.0 544.389526 73.0 563.775085 73.0 589.360291 610.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341846 PEPMASS=491.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 322.2497 Da; putative annotation: N/A; putative formula: C20H34O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:7743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341846 SCANS=20307 50.844299 28.0 65.336098 23.0 65.413101 21.0 74.996696 26.0 116.927299 135.0 119.418503 24.0 121.028603 39.0 121.574799 24.0 122.036201 26.0 123.043701 168.0 135.043503 43.0 137.310898 22.0 138.472 21.0 148.415604 26.0 149.023102 147.0 150.031204 176.0 151.038803 999.0 151.051193 40.0 152.042404 28.0 164.047195 42.0 165.054596 42.0 188.690598 25.0 230.039703 35.0 255.232407 116.0 299.872101 30.0 300.369904 30.0 301.612488 28.0 363.33609 25.0 408.883698 32.0 429.263214 41.0 453.33609 83.0 459.274994 402.0 491.304199 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341847 PEPMASS=415.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 206.1328 Da; putative annotation: N/A; putative formula: C12H19N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341847 SCANS=20308 53.858398 82.0 57.367199 87.0 59.014198 999.0 67.202904 69.0 67.630501 79.0 71.014198 489.0 85.030098 349.0 87.009201 103.0 89.024597 420.0 97.030296 90.0 99.009697 206.0 101.024803 495.0 113.0252 297.0 115.040604 124.0 119.036201 143.0 129.020493 315.0 142.966995 200.0 149.024994 115.0 161.046402 104.0 164.048904 524.0 179.073807 105.0 188.364502 107.0 191.057297 159.0 207.102997 103.0 207.304001 71.0 209.067596 762.0 211.099197 306.0 215.031403 73.0 223.062393 945.0 235.065002 85.0 237.078796 203.0 314.934814 77.0 360.791412 176.0 415.135406 146.0 415.200989 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341848 PEPMASS=346.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 167.0139 Da; putative annotation: N/A; putative formula: C7H6NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_2_of_4_MeOHExt__Run54:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341848 SCANS=20309 50.803501 30.0 59.012501 94.0 61.9869 174.0 71.012497 96.0 71.730499 36.0 89.023102 457.0 93.202797 42.0 94.820999 50.0 101.023102 89.0 104.053703 42.0 108.513802 39.0 111.440002 38.0 112.985397 40.0 113.023201 70.0 119.033798 250.0 126.059097 49.0 143.033798 45.0 150.643799 47.0 157.511505 45.0 161.044403 66.0 179.055298 999.0 188.359802 40.0 239.303207 40.0 248.973206 543.0 250.193695 39.0 297.94101 39.0 304.937012 46.0 308.258514 42.0 345.229706 414.0 346.067902 47.0 346.234497 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341849 PEPMASS=430.834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 89.7253 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_70_EMR_04_68_VG_Hilic_neg-EMR_04_68_VG:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341849 SCANS=20310 59.016102 15.0 88.004303 20.0 88.988297 261.0 89.024399 855.0 101.0233 14.0 113.0242 15.0 116.927299 19.0 118.9944 16.0 119.035599 65.0 131.038193 14.0 161.048996 46.0 179.054596 141.0 213.115204 10.0 256.882904 17.0 257.102814 15.0 270.0159 12.0 341.107513 999.0 342.112213 51.0 378.155609 19.0 412.824799 670.0 412.85791 15.0 430.974487 351.0 431.106415 22.0 431.142212 403.0 431.167206 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341850 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 120.0207 Da; putative annotation: Protocatechuic aldehyde - 30.0 eV; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:5543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341850 SCANS=20311 59.013302 461.0 60.798901 163.0 67.230301 132.0 70.045303 136.0 71.013298 224.0 71.4039 157.0 86.001999 160.0 88.509003 172.0 89.024002 341.0 91.9608 143.0 92.050201 208.0 93.0345 193.0 99.462196 159.0 101.024498 239.0 105.947304 185.0 107.945 161.0 109.029701 188.0 111.982903 169.0 113.024498 182.0 113.152397 189.0 125.024498 281.0 137.024307 999.0 149.589905 183.0 150.120697 177.0 156.215805 161.0 168.006607 334.0 178.705002 182.0 179.035294 344.0 215.989105 185.0 299.0784 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341851 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 324.1062 Da; putative annotation: Sucrose; LC-tDDA; CE20; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341851 SCANS=20312 52.996399 192.0 53.4203 244.0 55.773899 203.0 56.661598 206.0 59.012798 560.0 60.3452 198.0 60.6367 218.0 71.012802 563.0 71.1521 220.0 72.992104 259.0 85.028603 373.0 87.0075 367.0 88.117798 201.0 89.0233 999.0 96.959 430.0 113.023697 371.0 127.038803 398.0 145.080902 238.0 163.059799 240.0 171.076706 251.0 225.659302 450.0 441.162598 256.0 462.456085 308.0 487.161896 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341852 PEPMASS=293.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 98.0738 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341852 SCANS=20313 44.995998 37.0 59.011002 157.0 71.0121 79.0 73.0242 14.0 75.007103 293.0 85.025497 69.0 87.004097 36.0 89.020103 125.0 96.955902 24.0 101.023399 14.0 113.020798 51.0 114.725998 14.0 115.073898 999.0 117.016403 34.0 129.0186 14.0 147.026001 14.0 220.147995 59.0 221.150101 111.0 236.106293 84.0 293.178314 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341853 PEPMASS=317.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0271 Da; putative annotation: 2-Oxohexanedioic acid; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341853 SCANS=20314 59.012402 579.0 69.033096 224.0 71.012299 357.0 85.028099 999.0 87.501503 191.0 95.012604 255.0 95.217003 193.0 97.028198 743.0 111.007401 408.0 113.023201 486.0 123.044403 198.0 141.018005 776.0 147.028503 376.0 217.560104 190.0 242.037003 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341854 PEPMASS=989.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 648.2188 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341854 SCANS=20315 71.012001 202.0 71.012604 475.0 71.013199 792.0 71.013702 985.0 71.014297 719.0 71.0149 385.0 83.013603 153.0 85.028603 154.0 85.029297 166.0 101.021599 166.0 101.022598 399.0 101.023499 653.0 101.024498 712.0 101.025497 468.0 101.026398 218.0 113.0233 188.0 113.024399 273.0 179.055206 169.0 179.057495 165.0 221.060593 268.0 221.063705 466.0 221.066803 570.0 221.069901 412.0 221.073105 224.0 249.062607 148.0 323.087311 343.0 323.092896 568.0 323.098389 634.0 323.103912 430.0 323.109406 220.0 341.102509 265.0 341.10849 388.0 341.11441 342.0 341.120392 212.0 383.105408 432.0 383.11261 753.0 383.11969 999.0 383.126801 790.0 383.133911 456.0 545.137512 149.0 545.149475 444.0 545.161621 762.0 545.173706 963.0 545.18573 719.0 545.197815 403.0 707.190002 163.0 707.207825 291.0 707.225586 389.0 707.24353 307.0 707.261414 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341855 PEPMASS=828.647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 659.5968 Da; putative annotation: N/A; putative formula: C41H77N3O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_79:scan:22845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341855 SCANS=20316 151.038101 999.0 769.569275 446.0 782.644104 98.0 782.648499 570.0 783.657776 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341856 PEPMASS=561.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 412.2449 Da; putative annotation: N/A; putative formula: C26H38P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:12564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341856 SCANS=20317 53.4711 86.0 54.039902 100.0 54.064098 95.0 54.554501 91.0 58.302399 99.0 59.0131 372.0 59.578701 115.0 61.612999 86.0 64.026001 109.0 71.013199 431.0 81.940804 99.0 84.8311 99.0 85.308502 90.0 85.379997 100.0 89.024101 999.0 90.7855 130.0 101.0242 400.0 112.985703 309.0 113.0243 115.0 114.502098 118.0 119.034897 138.0 125.024399 129.0 131.035095 303.0 149.045502 461.0 150.509293 99.0 150.520493 114.0 161.0457 160.0 169.014206 471.0 175.106094 111.0 191.056 195.0 242.486603 117.0 277.217712 119.0 305.890808 113.0 342.669403 120.0 369.829407 122.0 406.832397 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341857 PEPMASS=288.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 143.004 Da; putative annotation: N/A; putative formula: C5H5NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341857 SCANS=20318 41.999802 21.0 74.026901 71.0 103.710999 16.0 104.037903 266.0 109.042503 140.0 114.023003 11.0 125.007301 23.0 127.053398 411.0 128.038895 89.0 145.065308 999.0 145.101196 13.0 145.942001 17.0 147.067093 17.0 147.404694 17.0 288.069 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341858 PEPMASS=463.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 286.1209 Da; putative annotation: N/A; putative formula: C10H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341858 SCANS=20319 57.033699 367.0 59.012901 999.0 71.012901 442.0 72.992401 993.0 73.028503 999.0 75.007896 572.0 83.012802 406.0 83.049202 346.0 85.028702 366.0 87.007896 471.0 95.012802 262.0 97.028801 620.0 99.008102 439.0 99.043999 349.0 101.023804 361.0 107.0494 308.0 109.028801 307.0 111.007599 254.0 111.044098 248.0 113.023903 399.0 115.0392 325.0 121.064903 283.0 123.044403 470.0 125.023102 329.0 125.060898 240.0 127.039101 262.0 137.060501 338.0 139.039505 437.0 145.066406 287.0 149.059998 419.0 153.056 332.0 165.055099 257.0 185.097198 257.0 187.076706 274.0 201.0923 252.0 202.034103 244.0 215.107803 313.0 225.699799 239.0 229.087204 283.0 231.103394 315.0 241.122299 412.0 243.103699 328.0 257.119598 432.0 259.097809 234.0 259.133606 282.0 303.128387 258.0 313.108185 316.0 315.370087 259.0 345.135406 364.0 433.114197 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341859 PEPMASS=455.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 262.0845 Da; putative annotation: N/A; putative formula: C9H11N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_6:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341859 SCANS=20320 59.012901 738.0 61.760799 277.0 62.035099 297.0 71.013 510.0 72.992104 706.0 73.028297 356.0 78.958 461.0 80.964203 521.0 82.568298 301.0 85.028297 810.0 87.007401 556.0 89.023598 476.0 97.028603 519.0 98.172302 263.0 101.023201 580.0 111.007698 306.0 112.039703 352.0 113.023499 367.0 116.927498 543.0 123.0448 400.0 125.023499 394.0 158.082901 334.0 159.080505 371.0 160.841705 569.0 162.838394 438.0 203.106201 355.0 206.878494 306.0 221.668503 905.0 261.076385 351.0 365.759308 297.0 398.689087 349.0 411.128296 486.0 455.116486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341860 PEPMASS=365.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 128.0948 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341860 SCANS=20321 59.012798 66.0 71.012802 32.0 74.023697 123.0 75.007698 29.0 75.027 29.0 78.958099 57.0 85.028603 61.0 87.007698 35.0 88.039497 52.0 89.023399 189.0 101.0233 94.0 105.0186 28.0 112.984802 105.0 128.034302 56.0 129.018997 29.0 131.081696 40.0 145.097397 86.0 146.045197 36.0 146.970398 120.0 159.113007 43.0 177.039703 30.0 185.057205 41.0 195.050201 84.0 201.025101 54.0 203.056396 51.0 203.072495 25.0 203.103195 999.0 207.036697 27.0 217.119507 32.0 221.508896 29.0 237.002304 74.0 237.061401 396.0 239.101303 71.0 245.043701 57.0 245.114197 52.0 251.076401 43.0 252.979202 35.0 253.079803 87.0 275.042206 77.0 275.123993 124.0 281.05481 38.0 281.087494 48.0 291.091003 50.0 293.056488 27.0 297.083008 187.0 319.054901 48.0 346.841492 30.0 365.035004 28.0 365.080292 65.0 365.158386 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341861 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 162.0538 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341861 SCANS=20322 59.012798 318.0 64.638603 177.0 66.803902 176.0 71.012901 409.0 89.023598 221.0 101.023598 357.0 113.023399 999.0 126.115501 201.0 151.696899 173.0 161.044907 311.0 220.616302 321.0 220.639297 385.0 239.854706 201.0 283.266205 188.0 367.40509 193.0 385.791504 208.0 524.697327 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341862 PEPMASS=567.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 418.0536 Da; putative annotation: N/A; putative formula: C19H14O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_3:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341862 SCANS=20323 57.033501 218.0 59.012798 986.0 69.033699 187.0 71.012802 583.0 72.992203 401.0 73.028397 733.0 75.007797 328.0 78.958099 192.0 79.956497 395.0 80.964104 821.0 83.012802 174.0 83.0494 188.0 85.028503 449.0 87.007797 321.0 89.023399 999.0 93.033401 152.0 95.049004 220.0 97.028503 380.0 99.007599 347.0 99.044197 182.0 99.924698 171.0 101.023598 329.0 107.049301 220.0 109.028503 281.0 111.007797 362.0 111.044502 294.0 113.023598 458.0 115.9207 187.0 116.927696 472.0 121.064903 243.0 123.044296 359.0 125.023804 304.0 125.060303 170.0 137.059799 258.0 139.039703 219.0 149.045197 356.0 149.059906 240.0 153.054901 249.0 157.049896 168.0 165.054306 192.0 167.034195 186.0 191.070404 179.0 193.0504 148.0 213.091904 161.0 225.654602 195.0 253.089096 149.0 257.1185 158.0 491.158997 148.0 523.197388 212.0 567.174316 779.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341863 PEPMASS=303.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of {[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propenyl]amino}acetic acid (delta mass: 59.0053 Da; putative annotation: N/A; putative formula: H2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095828:LD3-MS-neg:scan:2650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341863 SCANS=20324 101.564598 22.0 106.458603 25.0 107.247101 20.0 107.779297 32.0 107.811699 71.0 107.8442 107.0 107.876701 100.0 107.909302 27.0 107.941803 81.0 107.974403 61.0 108.007004 152.0 108.039597 91.0 108.072197 25.0 111.715103 25.0 117.370499 21.0 123.466698 20.0 130.0504 23.0 133.261307 15.0 133.306107 14.0 133.3508 27.0 137.175201 29.0 144.901993 36.0 153.300293 38.0 162.450699 36.0 168.468506 25.0 168.531998 35.0 168.595505 26.0 168.722794 36.0 168.786407 41.0 172.445404 36.0 183.391602 30.0 195.414093 26.0 208.658798 18.0 229.0513 25.0 244.074707 460.0 257.603607 13.0 259.098206 999.0 259.1362 39.0 273.409302 21.0 277.799988 22.0 288.064606 20.0 300.468811 31.0 302.059906 25.0 302.076996 30.0 302.112915 45.0 303.066803 93.0 303.088104 414.0 303.124207 326.0 303.160614 26.0 303.217194 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341864 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 178.0471 Da; putative annotation: N/A; putative formula: C10H12O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:8589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341864 SCANS=20325 56.514999 113.0 57.695499 139.0 58.6632 142.0 58.755699 130.0 65.2995 123.0 71.013397 176.0 73.420403 135.0 81.327797 161.0 82.827599 127.0 83.049896 453.0 87.8853 138.0 89.024101 167.0 91.993401 135.0 95.174698 143.0 97.415398 136.0 99.937202 193.0 109.029404 447.0 109.355003 162.0 112.586998 166.0 121.029404 715.0 123.008797 142.0 137.024399 217.0 141.455505 155.0 149.244598 142.0 168.506607 151.0 169.014099 333.0 173.546799 160.0 177.055801 445.0 179.071198 362.0 191.894302 144.0 200.968201 143.0 203.071701 261.0 204.102798 269.0 205.0867 999.0 218.057907 179.0 224.357101 185.0 287.365814 147.0 317.470612 155.0 321.321411 167.0 327.123413 405.0 327.14209 263.0 343.118988 269.0 347.76889 158.0 348.028687 191.0 354.136688 276.0 355.137787 304.0 357.134613 620.0 363.017395 156.0 394.169708 157.0 484.000885 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341865 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098471_n:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341865 SCANS=20326 53.652302 73.0 57.0331 136.0 59.012501 550.0 59.958698 87.0 60.3619 87.0 63.162899 72.0 71.012398 688.0 72.9916 272.0 73.027901 192.0 75.007301 186.0 78.957497 921.0 83.0121 100.0 85.028 548.0 87.007301 613.0 89.023003 271.0 91.381203 77.0 96.958702 999.0 96.9683 687.0 99.007401 127.0 101.022797 222.0 101.177498 89.0 109.027901 160.0 111.007401 278.0 111.043297 88.0 113.023102 776.0 115.002098 138.0 119.0336 126.0 123.044296 102.0 125.023399 113.0 132.018402 105.0 141.018204 100.0 143.034393 93.0 145.664703 93.0 152.917007 111.0 161.044601 524.0 163.060593 294.0 167.020203 174.0 186.599701 92.0 189.055496 304.0 203.056198 165.0 211.001099 552.0 217.050797 147.0 232.875702 202.0 250.887695 124.0 251.054901 105.0 254.857895 167.0 300.475494 98.0 323.03299 269.0 323.096985 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341866 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 316.1316 Da; putative annotation: N/A; putative formula: C11H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341866 SCANS=20327 57.0336 334.0 59.012798 518.0 71.012901 250.0 72.992302 419.0 73.028503 999.0 75.007896 246.0 78.958 469.0 79.956497 181.0 80.964203 405.0 81.033401 185.0 83.0494 238.0 85.028603 369.0 87.007797 364.0 97.028503 303.0 99.007797 343.0 99.044098 310.0 101.023598 256.0 109.028503 213.0 111.008003 260.0 111.044197 261.0 113.0233 217.0 115.919502 269.0 116.927696 360.0 121.065102 341.0 123.044403 338.0 125.023697 212.0 135.080505 211.0 137.059692 223.0 139.039307 215.0 151.039093 205.0 151.075806 220.0 153.055405 258.0 163.075897 202.0 165.055405 230.0 177.054993 244.0 179.070602 192.0 187.074997 179.0 213.092194 211.0 215.107407 197.0 220.005005 568.0 227.106903 201.0 241.123795 193.0 243.1026 202.0 271.134613 209.0 313.145203 221.0 315.124695 217.0 389.162689 212.0 433.15271 212.0 465.17691 327.0 509.165192 962.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341867 PEPMASS=337.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_2:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341867 SCANS=20328 57.0336 137.0 59.012901 131.0 71.012901 89.0 73.028503 82.0 79.9562 71.0 80.964203 363.0 83.049202 76.0 85.028702 112.0 87.007797 157.0 93.0336 88.0 96.959297 96.0 109.065002 57.0 111.043999 97.0 113.023201 63.0 121.064903 78.0 123.044899 62.0 123.080399 57.0 125.059502 57.0 135.080704 89.0 137.060394 111.0 139.075699 106.0 151.075607 156.0 163.076599 64.0 165.091507 56.0 187.112701 103.0 189.091797 72.0 191.036194 79.0 191.055695 999.0 191.074707 55.0 191.107498 74.0 203.107101 68.0 205.085999 66.0 205.122803 87.0 217.086502 62.0 219.102707 73.0 231.103394 124.0 231.139496 164.0 235.132904 63.0 249.1129 63.0 249.148193 75.0 257.116791 59.0 275.129791 148.0 293.102905 99.0 293.140015 182.0 303.1539 73.0 319.118896 146.0 319.157288 77.0 337.089813 274.0 337.129395 790.0 337.173401 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341868 PEPMASS=491.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 356.2195 Da; putative annotation: N/A; putative formula: C19H32O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_52:scan:44475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341868 SCANS=20329 373.227997 280.0 373.240204 259.0 400.276093 187.0 400.298401 25.0 401.243011 349.0 403.22821 164.0 403.240997 123.0 403.240997 661.0 404.451111 51.0 417.242096 72.0 417.242096 183.0 417.268005 197.0 419.243591 208.0 424.41571 72.0 445.213196 139.0 445.243286 97.0 446.239594 116.0 447.230194 199.0 447.233612 321.0 447.233612 462.0 447.236908 118.0 447.236908 370.0 447.236908 999.0 447.240295 264.0 447.240295 446.0 447.240295 509.0 447.247009 139.0 447.257111 312.0 447.680603 157.0 447.774689 86.0 447.862091 53.0 448.235413 243.0 448.258911 213.0 448.622314 23.0 448.756897 72.0 490.240204 231.0 491.239807 234.0 491.243286 257.0 491.246796 247.0 491.253815 264.0 491.257385 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341869 PEPMASS=951.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.2523 Da; putative annotation: N/A; putative formula: C45H34N12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC27:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341869 SCANS=20330 68.639198 75.0 71.012497 467.0 73.028099 394.0 74.526703 96.0 83.012703 132.0 89.023201 419.0 91.906601 890.0 97.028198 204.0 101.022903 817.0 110.3937 92.0 113.0233 216.0 119.034103 149.0 131.0345 117.0 143.033707 137.0 145.050003 98.0 161.044907 999.0 179.057007 182.0 205.071701 176.0 221.066605 113.0 265.095093 128.0 307.105713 93.0 367.124207 120.0 377.064789 103.0 377.162109 109.0 427.1492 519.0 471.175995 504.0 547.192322 150.0 559.058289 106.0 591.217529 173.0 633.229004 583.0 753.269897 414.0 795.283813 423.0 915.325623 164.0 951.302673 912.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341870 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 106.0787 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341870 SCANS=20331 57.0345 257.0 59.013802 413.0 71.013901 161.0 72.993202 445.0 73.029602 276.0 78.959198 159.0 79.957497 206.0 80.965302 261.0 83.0504 156.0 85.029701 267.0 87.008904 461.0 87.045303 143.0 97.029602 193.0 97.066002 136.0 99.045303 174.0 101.024597 152.0 109.065903 136.0 111.045197 223.0 112.040497 161.0 113.024803 186.0 121.0662 158.0 123.027702 143.0 123.045197 155.0 123.081703 235.0 125.024597 112.0 125.060997 189.0 135.081696 146.0 137.060898 218.0 137.097504 118.0 139.040298 134.0 139.076599 108.0 149.061005 114.0 149.097504 503.0 151.076599 151.0 153.056198 120.0 165.092407 146.0 167.017899 144.0 167.071701 154.0 167.108093 421.0 193.087296 366.0 193.123596 155.0 211.0979 321.0 211.134201 124.0 215.329193 175.0 237.077194 208.0 255.088593 332.0 255.124695 327.0 281.067108 146.0 299.077911 887.0 299.1138 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341871 PEPMASS=361.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 66.0445 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:11844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341871 SCANS=20332 52.8787 29.0 56.302502 25.0 57.0336 55.0 57.193901 29.0 59.012901 38.0 62.657501 26.0 64.5681 29.0 70.126602 29.0 71.0495 29.0 83.049698 45.0 91.913101 41.0 95.049896 111.0 97.065498 64.0 109.065804 74.0 125.097099 100.0 130.983505 118.0 135.081207 48.0 138.125595 31.0 141.442993 35.0 146.052399 34.0 151.076294 35.0 158.978302 493.0 171.102402 400.0 172.106094 47.0 174.308807 34.0 178.573898 34.0 185.118195 247.0 189.128006 36.0 196.225906 37.0 197.021301 32.0 209.118195 235.0 219.138794 83.0 223.134399 56.0 226.966507 49.0 235.134201 84.0 237.149796 97.0 249.149796 132.0 250.152603 37.0 265.14389 38.0 295.133514 999.0 317.670898 34.0 323.187714 55.0 325.201996 477.0 326.205292 79.0 327.217987 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341872 PEPMASS=678.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Raffinose (delta mass: 175.096 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341872 SCANS=20333 85.028702 20.0 87.007896 12.0 89.023399 52.0 95.012901 10.0 97.028603 12.0 101.023399 85.0 113.023399 93.0 119.033798 38.0 131.034607 11.0 131.081406 999.0 131.092697 20.0 132.085098 19.0 143.033707 21.0 157.060593 15.0 161.044205 90.0 173.545197 164.0 174.070297 22.0 174.087097 613.0 179.054703 116.0 221.065002 95.0 323.096313 25.0 341.107208 84.0 383.117889 300.0 384.120697 13.0 443.138397 78.0 503.160309 264.0 678.254883 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341873 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 110.0737 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341873 SCANS=20334 59.012901 432.0 67.101097 187.0 68.101898 209.0 71.012604 241.0 72.991898 550.0 73.028397 331.0 80.964104 262.0 85.028297 369.0 87.007599 272.0 123.044403 216.0 127.074898 256.0 153.090897 368.0 218.628494 797.0 218.654907 754.0 259.108795 263.0 267.0961 205.0 303.065186 469.0 303.104004 999.0 303.141296 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341874 PEPMASS=354.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 176.029 Da; putative annotation: N/A; putative formula: C2H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:4280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341874 SCANS=20335 71.012802 249.0 71.013397 341.0 71.014 279.0 71.014503 162.0 75.008698 163.0 79.9571 175.0 85.027702 164.0 85.028503 318.0 85.029198 472.0 85.029999 438.0 85.030701 271.0 95.013702 207.0 95.014603 183.0 99.008003 197.0 99.008904 243.0 99.009804 174.0 108.043701 171.0 108.0448 269.0 108.045898 259.0 108.046898 162.0 113.0215 267.0 113.022697 566.0 113.023804 886.0 113.024902 890.0 113.0261 574.0 113.027199 278.0 124.989899 275.0 124.991203 395.0 124.9925 345.0 124.993797 207.0 134.060104 158.0 134.0616 180.0 150.053207 317.0 150.054901 500.0 150.056595 499.0 150.058395 323.0 150.060104 158.0 163.023102 214.0 163.025101 392.0 163.0271 550.0 163.029099 469.0 163.031097 279.0 175.024002 167.0 175.026199 162.0 178.044296 168.0 178.0466 486.0 178.048904 822.0 178.051102 999.0 178.053406 726.0 178.055603 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341875 PEPMASS=860.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 519.4975 Da; putative annotation: N/A; putative formula: C30H61N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SPC-WM_n:scan:4151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341875 SCANS=20336 77.954803 136.0 78.958099 219.0 85.028503 138.0 85.948097 124.0 89.023697 997.0 89.888901 126.0 96.9683 126.0 101.023598 808.0 113.023399 511.0 115.920097 173.0 119.034103 261.0 138.690796 145.0 152.994995 999.0 161.045807 163.0 179.055298 136.0 198.858597 140.0 241.011795 268.0 247.231003 137.0 255.233994 185.0 281.248901 364.0 305.0224 255.0 305.060211 282.0 309.279297 885.0 506.704712 162.0 536.502319 250.0 574.049377 155.0 709.611572 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341876 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norisoboldine (delta mass: 5.3759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S058:scan:21551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341876 SCANS=20337 113.023201 104.0 311.101501 131.0 311.158813 44.0 311.186188 262.0 312.125214 999.0 312.162689 88.0 313.030701 44.0 313.117401 391.0 313.16449 175.0 314.098907 132.0 314.148285 132.0 316.207794 197.0 317.052887 44.0 317.109497 221.0 317.128815 197.0 317.148499 44.0 317.174194 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341877 PEPMASS=553.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 376.2252 Da; putative annotation: N/A; putative formula: C22H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341877 SCANS=20338 57.0336 327.0 59.012901 440.0 68.994499 220.0 69.033401 174.0 71.012802 287.0 71.049202 116.0 72.992203 406.0 73.028397 437.0 75.007599 230.0 83.0495 263.0 85.028297 506.0 87.007896 376.0 87.044197 315.0 93.033302 144.0 95.013 147.0 95.049202 180.0 97.028603 243.0 97.064903 140.0 99.007797 860.0 99.044296 233.0 101.023598 177.0 109.0289 223.0 111.043999 135.0 112.985001 329.0 113.023399 682.0 115.039398 143.0 121.065002 186.0 123.044403 259.0 123.080803 218.0 125.059898 207.0 125.096497 226.0 135.044601 157.0 135.080399 123.0 137.024094 235.0 141.018402 999.0 147.046295 150.0 149.060898 158.0 151.039307 188.0 151.075897 176.0 153.054901 121.0 163.039093 165.0 165.091599 153.0 197.119095 122.0 209.079605 221.0 217.826508 731.0 223.132797 130.0 303.274902 158.0 349.203888 118.0 393.229797 496.0 395.243408 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341878 PEPMASS=600.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 154.0241 Da; putative annotation: N/A; putative formula: C11H6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_2:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341878 SCANS=20339 50.5527 22.0 59.012402 236.0 89.9617 29.0 147.065201 890.0 206.001404 90.0 217.190994 30.0 236.107193 85.0 238.086105 143.0 271.938599 31.0 280.097809 999.0 298.063599 611.0 316.075989 86.0 364.250702 30.0 382.084412 277.0 424.09491 55.0 446.137604 737.0 513.249023 39.0 566.594727 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341879 PEPMASS=911.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 750.2947 Da; putative annotation: N/A; putative formula: C33H50O19)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341879 SCANS=20340 59.009602 20.0 59.012402 237.0 69.032997 16.0 71.012398 346.0 73.028099 21.0 81.033302 30.0 83.012398 77.0 85.028099 69.0 87.007401 112.0 89.023003 298.0 91.864601 14.0 95.012604 22.0 97.028198 48.0 99.007599 32.0 99.0438 999.0 101.023102 403.0 113.023102 381.0 113.059402 73.0 119.033699 143.0 123.043602 16.0 125.014198 19.0 125.023003 203.0 127.0392 15.0 131.033905 50.0 137.0233 15.0 141.054596 69.0 143.033798 201.0 149.022995 17.0 161.044296 159.0 167.034302 25.0 179.055099 179.0 203.055496 96.0 221.065704 57.0 243.087601 11.0 245.066299 26.0 261.098389 13.0 263.0784 14.0 303.1091 33.0 305.087494 52.0 323.097992 61.0 341.108704 29.0 467.139587 39.0 484.481812 12.0 485.150391 22.0 521.393005 11.0 567.196228 11.0 576.629272 11.0 611.183777 16.0 629.193604 21.0 711.237305 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341880 PEPMASS=345.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 165.9439 Da; putative annotation: N/A; putative formula: H-2N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341880 SCANS=20341 59.0126 232.0 61.008999 86.0 71.012497 200.0 72.991798 83.0 73.028099 43.0 75.007401 227.0 78.957603 134.0 81.033203 46.0 83.012604 58.0 85.028099 197.0 87.007301 136.0 89.023003 259.0 92.926697 306.0 94.923698 194.0 96.958702 214.0 96.9683 74.0 97.028099 125.0 99.007301 44.0 101.023102 92.0 103.002197 30.0 113.023201 99.0 114.0233 56.0 115.0196 313.0 117.017899 30.0 124.006302 71.0 124.989998 33.0 125.023102 44.0 129.017899 45.0 131.033798 132.0 135.028702 520.0 143.014603 30.0 154.011307 37.0 159.046204 29.0 161.024796 62.0 161.044495 449.0 162.048004 38.0 165.039597 151.0 176.900101 34.0 179.055298 999.0 180.058701 61.0 186.045105 93.0 187.041 262.0 191.055099 108.0 193.035294 29.0 195.050201 42.0 204.055801 90.0 205.051804 302.0 277.075012 80.0 322.082092 47.0 323.078796 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341881 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-PHOSPHOGLUCONIC ACID (delta mass: 206.2117 Da; putative annotation: N/A; putative formula: C14H26N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:10961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341881 SCANS=20342 53.4851 58.0 53.9412 75.0 55.324402 75.0 56.202999 77.0 59.0131 128.0 60.111301 66.0 67.279503 67.0 71.013298 299.0 72.9925 79.0 73.0289 123.0 74.055 78.0 77.498596 93.0 78.958603 243.0 85.028999 113.0 90.729401 76.0 93.034103 98.0 99.951897 89.0 100.017998 90.0 101.0242 449.0 101.0271 71.0 101.433601 77.0 102.592903 77.0 103.914497 89.0 113.024399 155.0 116.797699 85.0 125.0242 104.0 131.034805 564.0 151.003799 140.0 152.303696 79.0 156.371796 81.0 157.014297 95.0 161.045593 390.0 169.014297 327.0 171.006104 115.0 181.014694 136.0 189.2659 80.0 207.706604 98.0 275.020386 244.0 281.988007 97.0 296.354004 94.0 298.983704 287.0 300.998505 863.0 303.181 999.0 304.184692 170.0 363.063599 97.0 391.03009 347.0 451.041504 94.0 481.222412 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341882 PEPMASS=322.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 125.9634 Da; putative annotation: N/A; putative formula: CH4O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341882 SCANS=20343 57.612499 16.0 79.955704 29.0 80.963997 461.0 89.398102 16.0 92.659203 31.0 110.0233 115.0 124.039299 19.0 137.047394 38.0 152.017105 18.0 152.070496 157.0 154.087601 19.0 190.017197 82.0 196.062698 999.0 234.044601 164.0 240.049698 75.0 260.023499 23.0 278.035492 32.0 322.025085 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341883 PEPMASS=1261.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 953.714 Da; putative annotation: N/A; putative formula: C63H87N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SFG-WM_n:scan:5209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341883 SCANS=20344 83.012802 70.0 87.007797 653.0 89.023499 70.0 100.006599 40.0 101.023399 85.0 105.6325 49.0 113.024002 77.0 126.055199 87.0 138.055603 71.0 142.050201 110.0 163.141006 42.0 170.045502 59.0 185.876297 45.0 212.443802 355.0 290.087891 999.0 294.477203 42.0 305.033386 90.0 385.62381 49.0 536.857178 52.0 634.009583 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341884 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 15.0238 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ar.el._1-D,3_01_16792:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341884 SCANS=20345 47.611698 139.0 52.8722 144.0 76.575203 107.0 96.709999 177.0 118.844299 158.0 131.823303 112.0 134.805206 121.0 139.120407 223.0 144.497406 177.0 165.767899 139.0 181.064102 130.0 181.135193 200.0 183.047501 158.0 185.553299 172.0 197.111893 200.0 210.044907 163.0 212.055496 130.0 214.492706 125.0 215.189697 93.0 226.064301 209.0 227.073196 125.0 239.016403 149.0 254.056503 999.0 257.662994 112.0 267.002289 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341885 PEPMASS=535.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ128_neg_1:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341885 SCANS=20346 54.2048 112.0 57.0336 301.0 59.012798 618.0 61.617199 118.0 67.730904 112.0 69.852699 115.0 71.012497 180.0 71.049103 156.0 72.804802 100.0 72.992104 364.0 73.028503 194.0 79.9562 178.0 80.915802 149.0 83.049004 226.0 85.028503 228.0 87.007797 299.0 88.343102 113.0 89.885498 133.0 96.959 375.0 97.064697 149.0 98.066101 116.0 99.0439 197.0 109.065002 127.0 111.007797 148.0 111.044098 137.0 116.927696 352.0 118.219398 109.0 123.080597 149.0 125.059898 212.0 126.903702 132.0 137.059799 109.0 149.095993 153.0 151.075607 141.0 153.091003 133.0 160.8414 105.0 169.048798 108.0 172.227097 111.0 177.056305 133.0 177.853104 122.0 191.107193 124.0 193.123596 122.0 203.108994 122.0 205.121994 147.0 225.201401 249.0 287.163788 118.0 296.974213 106.0 341.211212 123.0 422.403015 121.0 491.273499 217.0 535.259705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341886 PEPMASS=195.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 42.9534 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:6995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341886 SCANS=20347 67.0187 70.0 68.218803 75.0 69.034103 423.0 70.038002 227.0 81.034401 110.0 84.017197 92.0 95.013901 773.0 95.018501 57.0 96.017097 679.0 97.0298 228.0 97.066101 107.0 98.033096 183.0 98.069504 146.0 98.455399 60.0 107.013901 569.0 108.017197 619.0 123.008797 670.0 124.012497 579.0 124.016899 558.0 125.020798 999.0 126.028 875.0 127.252899 60.0 151.004395 240.0 152.007294 651.0 153.014801 380.0 166.028 144.0 167.031006 583.0 170.017502 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341887 PEPMASS=384.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of URIDINE-5-MONOPHOSPHATE (delta mass: 61.956 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16a_NEG:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341887 SCANS=20348 59.012798 13.0 72.992203 44.0 78.918098 11.0 78.958099 999.0 78.969002 13.0 79.956398 19.0 80.915703 10.0 80.964104 30.0 96.959 74.0 216.990005 12.0 219.528793 30.0 303.163086 10.0 347.2453 15.0 385.1297 36.0 385.177612 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341888 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 202.1363 Da; putative annotation: N/A; putative formula: C7H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341888 SCANS=20349 57.033401 726.0 59.012699 999.0 71.0131 218.0 71.049202 212.0 72.9916 367.0 73.028099 416.0 83.049103 229.0 85.028099 411.0 87.007202 443.0 87.043701 292.0 95.048103 156.0 96.958504 269.0 97.028099 225.0 97.065102 192.0 99.043404 222.0 101.022903 150.0 111.043602 211.0 113.023499 220.0 113.059402 148.0 115.038696 153.0 121.064598 205.0 123.042999 252.0 123.0793 200.0 125.059998 285.0 127.0382 128.0 135.079498 316.0 137.061096 144.0 139.075302 237.0 149.058197 152.0 149.095703 177.0 151.075806 182.0 161.095596 226.0 165.089493 136.0 175.073593 137.0 175.110504 255.0 177.0896 135.0 177.126099 134.0 187.109497 207.0 189.126205 214.0 191.106598 160.0 193.083099 133.0 201.127899 273.0 203.1427 131.0 219.138901 164.0 227.1436 201.0 245.154205 253.0 263.165497 173.0 307.153107 250.0 351.146912 194.0 395.149414 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341889 PEPMASS=1299.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 1136.7054 Da; putative annotation: N/A; putative formula: C84H88N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341889 SCANS=20350 53.249699 11.0 53.2519 23.0 55.018101 11.0 57.033798 19.0 59.0131 376.0 59.016102 21.0 69.033897 30.0 71.013199 174.0 72.156197 19.0 72.9925 20.0 73.0289 236.0 74.961998 10.0 81.033897 18.0 83.050003 14.0 85.029099 182.0 86.000504 84.0 87.0084 202.0 87.0448 68.0 89.024101 75.0 99.008698 13.0 99.045097 24.0 101.0242 70.0 103.040001 69.0 109.029099 15.0 113.0242 11.0 115.040001 160.0 119.034897 31.0 127.0401 62.0 131.034805 206.0 141.0923 18.0 143.034897 278.0 145.050598 81.0 163.061203 225.0 169.108597 27.0 169.123306 999.0 169.138306 23.0 187.134003 36.0 205.071793 314.0 247.082703 71.0 254.259796 11.0 291.1091 18.0 309.117615 14.0 339.254211 69.0 347.600494 12.0 479.249603 609.0 591.637817 14.0 649.379883 517.0 766.561584 14.0 1113.706787 15.0 1120.479004 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341890 PEPMASS=531.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 370.1268 Da; putative annotation: N/A; putative formula: C20H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341890 SCANS=20351 52.0331 260.0 59.014099 375.0 69.246902 261.0 71.014198 636.0 73.029503 470.0 85.030197 338.0 95.4813 268.0 101.025299 679.0 113.025002 315.0 125.027298 308.0 161.045807 341.0 531.26532 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341891 PEPMASS=785.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 606.1079 Da; putative annotation: N/A; putative formula: C21H24N10O6P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096888_n:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341891 SCANS=20352 57.782799 124.0 59.012299 152.0 69.001701 115.0 71.012199 134.0 72.204697 116.0 75.144997 129.0 81.695999 145.0 84.8899 128.0 87.007599 157.0 89.022903 500.0 89.464699 124.0 93.7416 125.0 96.958801 999.0 101.022903 321.0 113.0233 202.0 117.0177 244.0 119.034203 245.0 121.790604 143.0 122.969803 149.0 179.056 267.0 189.265701 142.0 214.184998 157.0 383.120789 399.0 408.762512 163.0 468.400513 163.0 487.934387 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341892 PEPMASS=417.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 44.0291 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Mayo024_pool_L_199_NEG_21Mar17_Lola-WCSH7906:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341892 SCANS=20353 97.072701 73.0 99.082397 52.0 143.044205 43.0 169.183594 44.0 173.215698 35.0 185.229904 97.0 200.896103 37.0 202.117401 41.0 215.199295 38.0 227.099197 45.0 242.308304 49.0 243.131897 46.0 247.099197 47.0 259.243591 45.0 269.288391 53.0 271.135895 43.0 283.5466 52.0 285.230713 57.0 287.406586 94.0 297.343201 93.0 301.281708 63.0 303.297089 43.0 311.299591 51.0 312.178497 49.0 313.258789 123.0 318.968109 101.0 329.23819 162.0 331.860504 125.0 334.477905 120.0 335.111115 469.0 336.103302 53.0 339.247192 81.0 341.310303 43.0 343.19989 48.0 351.032013 73.0 355.361694 116.0 357.154999 999.0 359.197906 114.0 367.093597 50.0 371.182404 43.0 372.230988 46.0 373.156799 244.0 375.183502 69.0 381.176086 56.0 383.286804 46.0 387.300598 77.0 394.772491 51.0 398.459808 75.0 399.335693 299.0 417.288513 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341893 PEPMASS=984.732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 805.6755 Da; putative annotation: N/A; putative formula: C44H91N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:785_SFG-WM_n:scan:6267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341893 SCANS=20354 81.230301 131.0 83.082703 120.0 84.817902 115.0 87.007202 156.0 89.023598 847.0 100.932404 310.0 101.0233 999.0 113.023102 603.0 115.919701 378.0 119.033798 396.0 131.033798 135.0 143.034897 216.0 161.044601 126.0 179.055206 216.0 204.559402 130.0 236.036804 128.0 305.020813 230.0 305.058502 285.0 310.204895 158.0 391.919312 134.0 404.384796 152.0 432.409607 139.0 441.896301 162.0 538.059326 129.0 660.628479 303.0 870.882202 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341894 PEPMASS=298.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 129.0084 Da; putative annotation: N/A; putative formula: C3H4N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:11299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341894 SCANS=20355 115.048698 75.0 115.063103 113.0 141.071198 603.0 141.081497 42.0 154.059998 261.0 169.061401 999.0 169.077194 137.0 182.065903 331.0 183.066101 47.0 186.058197 334.0 198.098007 148.0 211.069305 102.0 226.085693 263.0 254.086395 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341895 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 188.0474 Da; putative annotation: N/A; putative formula: C11H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341895 SCANS=20356 50.783501 40.0 54.381199 39.0 57.033298 99.0 59.012501 651.0 68.996902 44.0 71.012398 446.0 72.9916 112.0 73.028198 48.0 75.007401 229.0 79.955803 313.0 80.963699 999.0 83.0121 75.0 83.530502 40.0 85.028 706.0 87.007301 251.0 89.022697 217.0 91.053902 97.0 95.012497 165.0 96.958702 252.0 99.007401 327.0 107.048798 290.0 113.023003 486.0 115.002403 116.0 115.3685 52.0 116.627197 46.0 117.017899 170.0 121.064697 108.0 123.043999 51.0 129.0177 57.0 133.064804 110.0 135.044205 235.0 149.059692 348.0 159.042892 77.0 163.038696 48.0 177.055099 150.0 203.093994 46.0 204.042206 90.0 205.050507 288.0 205.0867 144.0 267.513885 44.0 277.098114 54.0 301.108002 120.0 381.082001 222.0 381.136993 935.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341896 PEPMASS=503.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 354.1323 Da; putative annotation: N/A; putative formula: C18H26O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341896 SCANS=20357 59.012299 348.0 71.012497 863.0 85.028198 226.0 89.023102 999.0 123.044403 138.0 125.023399 283.0 148.051895 414.0 149.044998 292.0 163.075302 379.0 191.537094 160.0 293.087097 513.0 325.321411 162.0 365.030914 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341897 PEPMASS=493.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 234.1002 Da; putative annotation: N/A; putative formula: C12H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341897 SCANS=20358 128.0504 79.0 130.063904 115.0 130.0793 71.0 134.041504 72.0 156.045898 97.0 161.054398 118.0 174.059006 103.0 215.107407 523.0 259.100494 999.0 260.098694 75.0 331.236694 85.0 381.064301 197.0 475.307587 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341898 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 178.099 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341898 SCANS=20359 51.104301 43.0 59.012501 897.0 59.625401 44.0 69.033302 61.0 71.012398 630.0 72.991699 999.0 73.027901 148.0 83.012398 74.0 85.028198 129.0 86.439697 50.0 88.038803 95.0 89.023003 706.0 91.799103 208.0 95.013 67.0 96.968002 59.0 97.028099 192.0 99.007401 94.0 99.019997 49.0 101.022797 471.0 109.028397 120.0 113.023003 233.0 116.759697 56.0 119.0336 178.0 128.034103 184.0 135.044098 176.0 137.022903 67.0 137.059692 71.0 139.0746 65.0 147.190704 61.0 147.326797 67.0 161.023407 118.0 161.044495 70.0 163.038696 55.0 166.035995 54.0 179.033997 82.0 181.049194 295.0 190.025696 133.0 207.029099 180.0 209.059998 348.0 225.055893 102.0 242.024994 54.0 253.049698 87.0 256.037903 75.0 300.548187 61.0 300.681885 61.0 311.055511 99.0 334.013 72.0 343.082397 107.0 387.071411 79.0 387.164886 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341899 PEPMASS=489.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 148.0883 Da; putative annotation: N/A; putative formula: C4H13N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341899 SCANS=20360 59.012501 176.0 65.001701 17.0 71.012497 221.0 73.027802 38.0 81.032997 22.0 83.012199 17.0 85.027901 46.0 89.017502 15.0 89.023003 345.0 91.798103 35.0 97.028099 28.0 99.007301 20.0 101.023102 75.0 102.109398 14.0 109.028099 47.0 113.023003 55.0 116.9272 413.0 117.927299 36.0 119.033501 13.0 123.044098 15.0 125.023201 86.0 131.033707 44.0 133.028397 41.0 135.0439 103.0 136.986893 88.0 143.034195 28.0 149.044693 43.0 149.095901 208.0 151.0392 31.0 161.0233 265.0 165.054092 17.0 165.091003 999.0 165.105301 26.0 166.094604 24.0 179.034103 73.0 191.055298 21.0 193.049805 15.0 200.047806 23.0 207.102798 38.0 212.047501 35.0 227.0354 26.0 228.043396 15.0 233.064102 16.0 283.025085 27.0 284.005707 14.0 284.032196 752.0 285.039093 210.0 293.088013 18.0 327.124207 16.0 489.103394 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341900 PEPMASS=207.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 42.89 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0176_1:scan:5861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341900 SCANS=20361 60.567101 59.0 72.991798 87.0 75.0075 536.0 78.957802 122.0 85.999901 67.0 87.007301 345.0 87.924004 366.0 89.927902 60.0 94.482498 59.0 100.986702 226.0 103.9189 793.0 104.927002 78.0 105.542099 66.0 107.426903 58.0 111.697304 63.0 112.247498 59.0 113.020401 66.0 118.997299 248.0 123.945099 130.0 127.848198 61.0 129.018005 171.0 135.028595 999.0 136.032196 109.0 147.028793 128.0 162.982101 67.0 164.925903 130.0 165.039398 559.0 179.935196 207.0 208.043396 67.0 208.108597 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341901 PEPMASS=247.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 114.0429 Da; putative annotation: N/A; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1697_Ld1s_plus_ABX_gut_P79_20200815004915:scan:74 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341901 SCANS=20362 59.008598 209.0 71.008499 383.0 71.099899 79.0 74.019699 425.0 78.954903 785.0 87.053703 422.0 88.037598 151.0 89.021797 258.0 92.926201 86.0 96.007797 63.0 96.968697 370.0 98.023697 67.0 99.007401 58.0 101.004204 193.0 101.023499 273.0 102.055099 103.0 110.898399 97.0 110.984299 180.0 112.986801 73.0 113.034897 209.0 113.070999 73.0 115.002701 157.0 115.019798 894.0 115.0868 75.0 118.049698 112.0 119.034103 199.0 128.034698 228.0 129.018494 77.0 129.066696 57.0 131.015106 317.0 131.045197 65.0 131.082001 246.0 132.029297 80.0 141.066406 158.0 146.045502 75.0 157.030396 164.0 159.076599 86.0 173.056305 404.0 173.103699 344.0 174.861404 59.0 185.056 132.0 187.041306 619.0 189.087204 76.0 203.066193 116.0 203.085205 59.0 209.066406 51.0 217.082901 70.0 247.024796 228.0 247.062897 999.0 247.092804 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341902 PEPMASS=177.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 88.0162 Da; putative annotation: Glyceric acid; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341902 SCANS=20363 57.033699 173.0 57.033901 275.0 57.0341 285.0 57.034302 187.0 58.005501 172.0 59.012901 187.0 59.0131 327.0 59.013302 432.0 59.0135 338.0 59.013802 198.0 71.012901 353.0 71.0131 681.0 71.013397 999.0 71.013702 906.0 71.014 561.0 71.014297 244.0 72.992302 220.0 72.992599 365.0 72.992897 426.0 72.993202 303.0 72.993401 166.0 75.008102 257.0 75.008499 348.0 75.008797 282.0 75.009102 168.0 85.029099 223.0 85.029503 265.0 85.0298 193.0 87.008698 177.0 89.023499 164.0 89.023903 326.0 89.0243 486.0 89.024696 450.0 89.025101 281.0 111.008003 185.0 111.008598 274.0 111.009102 247.0 111.009697 152.0 129.017899 209.0 129.0186 370.0 129.019302 494.0 129.020004 394.0 129.020706 232.0 141.019302 187.0 141.020096 147.0 177.038498 321.0 177.039703 531.0 177.040802 608.0 177.041901 427.0 177.042999 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341903 PEPMASS=477.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 298.1074 Da; putative annotation: N/A; putative formula: C16H10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096992_n:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341903 SCANS=20364 51.641201 31.0 55.272999 33.0 59.012501 237.0 71.012299 314.0 73.028 66.0 85.028 65.0 89.023102 346.0 95.181396 41.0 97.028198 38.0 98.1278 33.0 99.0075 62.0 101.023003 134.0 103.038803 531.0 113.003899 79.0 113.023201 135.0 125.0233 144.0 128.658203 37.0 129.017807 41.0 131.033905 43.0 138.031494 121.0 139.038895 174.0 145.960007 33.0 161.044998 241.0 168.041504 53.0 181.050003 49.0 185.535294 39.0 196.017899 259.0 213.685196 41.0 233.0672 126.0 245.082108 47.0 269.017792 999.0 289.072601 94.0 293.088501 53.0 301.094696 180.0 345.099213 147.0 472.740601 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341904 PEPMASS=270.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 121.0529 Da; putative annotation: N/A; putative formula: C7H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341904 SCANS=20365 73.011398 19.0 120.045502 40.0 147.998703 11.0 148.010101 207.0 149.017899 685.0 152.0177 51.0 202.054199 17.0 202.108795 12.0 236.082993 140.0 270.010712 11.0 270.070801 999.0 270.132599 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341905 PEPMASS=405.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 244.0349 Da; putative annotation: N/A; putative formula: C6H13O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341905 SCANS=20366 52.381001 47.0 71.013603 134.0 73.029099 94.0 89.0243 302.0 97.029198 153.0 101.0242 473.0 113.024498 172.0 119.035004 137.0 143.035004 389.0 161.045395 883.0 179.056 999.0 189.0401 115.0 291.073212 149.0 385.540588 55.0 405.081299 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341906 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_080:scan:1738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341906 SCANS=20367 57.033501 999.0 57.445999 193.0 59.012901 807.0 71.049202 371.0 71.187798 218.0 72.992302 548.0 73.0289 344.0 76.389999 201.0 81.034103 207.0 83.049301 299.0 87.007301 560.0 87.044098 245.0 95.0494 341.0 97.064796 396.0 99.008598 212.0 104.913002 208.0 109.064903 685.0 109.988403 208.0 111.043198 359.0 121.064903 233.0 123.080704 587.0 125.059799 533.0 125.095497 805.0 133.064194 246.0 151.074997 817.0 167.069305 258.0 169.085205 522.0 212.583099 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341907 PEPMASS=274.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341907 SCANS=20368 41.998402 129.0 82.0299 34.0 84.045998 26.0 109.039497 404.0 127.049797 490.0 128.035095 502.0 145.060501 999.0 194.091095 186.0 238.077301 206.0 256.100403 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341908 PEPMASS=409.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 241.1409 Da; putative annotation: N/A; putative formula: C13H24NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL32:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341908 SCANS=20369 59.013401 28.0 91.052299 35.0 108.0439 13.0 112.988098 20.0 113.034401 26.0 120.045403 27.0 122.060402 230.0 125.023804 48.0 128.0345 70.0 130.087997 74.0 135.035507 22.0 138.0578 160.0 150.0298 23.0 150.055206 999.0 152.070999 34.0 164.068893 24.0 166.049301 214.0 166.061401 32.0 168.065994 983.0 180.071106 33.0 181.134598 33.0 196.098999 17.0 196.130402 104.0 204.073303 18.0 222.123901 28.0 240.0504 172.0 242.086304 72.0 243.110199 77.0 409.212402 56.0 409.31131 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341909 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 431.9646 Da; putative annotation: N/A; putative formula: C12H25O-1P9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341909 SCANS=20370 59.0112 256.0 59.016899 147.0 71.013603 603.0 72.990997 150.0 73.029297 229.0 75.006104 181.0 83.012398 183.0 85.029602 755.0 87.008598 268.0 89.025299 999.0 89.031097 320.0 96.960999 227.0 99.011497 241.0 101.0242 580.0 101.033401 160.0 103.005203 563.0 107.050102 153.0 108.016701 165.0 108.025299 162.0 109.028999 808.0 111.006302 449.0 111.015297 267.0 113.025299 551.0 119.032997 279.0 122.034798 208.0 123.011497 150.0 123.0485 257.0 125.022499 435.0 129.017593 270.0 135.044006 429.0 137.024704 331.0 138.031998 177.0 141.018997 244.0 151.034195 217.0 151.041107 197.0 152.009506 167.0 153.020493 487.0 161.025406 697.0 161.038895 187.0 163.042801 194.0 173.048492 272.0 179.036301 210.0 179.0569 147.0 191.024094 433.0 191.046799 188.0 191.058105 615.0 193.036102 205.0 215.002594 162.0 301.004211 194.0 415.041992 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341910 PEPMASS=411.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 262.0482 Da; putative annotation: N/A; putative formula: C6H10N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_20b_NEG:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341910 SCANS=20371 57.0336 120.0 59.012901 307.0 69.033699 91.0 71.012901 388.0 72.992104 463.0 73.028603 469.0 75.007896 76.0 78.917999 149.0 85.028503 654.0 87.007797 183.0 89.023598 232.0 95.012901 84.0 95.049202 88.0 96.959 467.0 97.028503 92.0 99.007797 131.0 101.023499 157.0 107.049301 84.0 109.029099 78.0 111.044502 77.0 113.023201 999.0 125.023598 87.0 129.018707 187.0 131.034302 325.0 140.035797 84.0 145.393707 77.0 157.013794 123.0 175.024002 109.0 175.075699 90.0 201.092697 81.0 207.102097 70.0 217.087601 126.0 217.123001 153.0 220.093506 104.0 220.118698 271.0 261.114807 98.0 279.126587 111.0 303.157715 83.0 305.10611 145.0 323.114685 100.0 331.084198 81.0 349.093201 79.0 349.133698 78.0 367.107513 211.0 393.084015 94.0 411.091614 292.0 411.145691 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341911 PEPMASS=180.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 27.9383 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341911 SCANS=20372 79.955299 143.0 79.956001 357.0 79.956703 594.0 79.957298 695.0 79.958 492.0 79.958702 264.0 118.028603 172.0 118.0298 213.0 118.030998 156.0 134.057297 217.0 134.058807 464.0 134.060303 730.0 134.061798 752.0 134.063202 489.0 134.064697 238.0 136.063202 146.0 136.064697 342.0 136.066193 561.0 136.067703 702.0 136.069199 553.0 136.070694 333.0 146.021301 261.0 146.022995 451.0 146.024597 581.0 146.026306 451.0 146.028 264.0 147.030502 186.0 147.032196 261.0 147.033905 214.0 152.014893 196.0 152.016602 310.0 152.018402 310.0 152.020203 198.0 165.043594 146.0 180.007706 395.0 180.009995 722.0 180.012299 999.0 180.014603 820.0 180.016907 481.0 180.019196 170.0 180.028305 156.0 180.030594 246.0 180.032898 253.0 180.035202 191.0 180.050003 395.0 180.052307 688.0 180.054596 883.0 180.0569 697.0 180.059204 427.0 180.061493 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341912 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 124.089 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_087:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341912 SCANS=20373 57.034698 403.0 59.013599 999.0 60.6782 218.0 69.034599 376.0 71.013603 365.0 73.029297 546.0 83.050102 324.0 85.028702 276.0 93.034401 257.0 95.050301 503.0 97.065498 262.0 99.0448 291.0 107.049896 264.0 109.066299 260.0 111.045097 697.0 121.066101 514.0 123.046799 238.0 123.080704 311.0 125.060898 407.0 137.059906 440.0 139.077103 457.0 151.076706 257.0 163.076202 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341913 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_066:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341913 SCANS=20374 53.9496 194.0 57.034 408.0 59.012798 999.0 69.033798 217.0 71.013 388.0 71.049004 275.0 72.992203 715.0 73.028999 330.0 75.008499 283.0 83.0494 424.0 85.028297 261.0 87.008102 475.0 87.043503 225.0 95.049301 310.0 97.029198 338.0 97.0653 280.0 97.737801 179.0 99.0438 242.0 101.024498 209.0 109.065002 318.0 111.043503 542.0 113.022903 384.0 121.064003 403.0 123.042099 341.0 123.0802 339.0 125.0224 211.0 125.058502 321.0 127.040298 197.0 135.042206 210.0 135.080307 393.0 135.216705 183.0 137.059494 270.0 137.0961 386.0 139.040298 329.0 139.074997 315.0 147.080795 453.0 153.054596 260.0 163.077301 282.0 165.090897 904.0 179.577194 209.0 181.2612 202.0 183.102798 221.0 191.107193 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341914 PEPMASS=1057.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 896.4109 Da; putative annotation: N/A; putative formula: C49H44N20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341914 SCANS=20375 55.017601 258.0 58.0047 73.0 59.0126 221.0 68.895599 130.0 68.996902 81.0 69.033203 140.0 71.012497 821.0 73.028198 395.0 74.986504 56.0 79.017502 243.0 81.033203 80.0 83.012497 554.0 85.028198 423.0 85.999702 54.0 89.023201 477.0 95.012604 254.0 96.915802 58.0 97.028297 448.0 99.007599 999.0 99.9244 61.0 101.023201 516.0 109.028397 99.0 113.023399 763.0 114.031197 137.0 115.038902 183.0 115.919403 51.0 116.927597 216.0 117.055397 55.0 124.015602 130.0 125.0233 462.0 127.038902 67.0 139.0392 245.0 142.026596 61.0 143.034393 138.0 157.050095 88.0 161.044495 500.0 165.054901 69.0 171.065796 71.0 172.491898 55.0 175.060501 359.0 219.087296 125.0 249.098404 110.0 250.109207 65.0 263.114594 60.0 743.333191 65.0 761.351013 76.0 835.370972 72.0 877.385803 104.0 933.400208 58.0 969.529175 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341915 PEPMASS=307.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A_Neg_MS2_rep3:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341915 SCANS=20376 58.029499 12.0 72.008698 45.0 82.029297 25.0 84.044899 26.0 88.039703 11.0 91.054802 32.0 99.055603 35.0 109.0401 112.0 112.039803 20.0 118.065697 10.0 127.050697 910.0 140.058502 14.0 147.044601 334.0 164.071106 999.0 165.074493 14.0 172.842697 15.0 173.870102 11.0 174.091705 44.0 178.270599 12.0 214.086395 13.0 217.859497 18.0 227.073502 21.0 231.112595 53.0 275.102203 557.0 307.083496 15.0 307.115509 10.0 307.129608 17.0 307.153687 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341916 PEPMASS=333.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 25.0475 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_9_HILICneg:scan:10373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341916 SCANS=20377 41.998699 103.0 43.019001 78.0 55.019299 88.0 58.030201 218.0 59.014 324.0 62.811699 64.0 71.014099 107.0 83.014297 127.0 87.008904 999.0 91.279099 72.0 92.645401 74.0 97.030197 119.0 98.062798 92.0 100.041 279.0 109.029701 111.0 112.040001 152.0 114.057503 77.0 115.040703 310.0 115.088097 145.0 119.036003 86.0 119.050301 79.0 126.056801 184.0 129.103607 79.0 138.057404 75.0 142.051102 192.0 150.056595 90.0 154.051804 125.0 165.068207 85.0 168.069 86.0 172.109695 308.0 180.066895 359.0 235.145493 158.0 246.068207 86.0 249.732803 65.0 290.088104 361.0 292.168396 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341917 PEPMASS=409.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 82.0085 Da; putative annotation: N/A; putative formula: C3H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:4338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341917 SCANS=20378 55.875702 17.0 59.013401 62.0 62.017799 20.0 71.013496 62.0 72.987801 22.0 80.493896 24.0 88.7183 25.0 89.0242 169.0 101.024399 91.0 101.412697 27.0 113.0243 26.0 119.035103 76.0 122.759598 25.0 130.793106 22.0 165.076797 83.0 179.056198 76.0 187.059296 27.0 236.516907 25.0 327.129486 999.0 349.110413 199.0 409.134094 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341918 PEPMASS=425.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341918 SCANS=20379 50.089001 82.0 50.526402 85.0 50.707001 92.0 59.012901 313.0 71.012802 266.0 73.028801 132.0 82.074097 93.0 83.844299 88.0 84.476097 124.0 87.007797 339.0 89.023399 379.0 99.534103 92.0 100.002998 363.0 100.4384 84.0 101.0233 256.0 101.059799 999.0 113.023399 404.0 115.0755 491.0 116.927498 555.0 119.034103 282.0 128.069199 99.0 131.621796 93.0 144.029404 632.0 161.0448 180.0 179.055099 134.0 185.1651 99.0 233.9328 101.0 242.014099 113.0 247.118607 152.0 291.962891 159.0 323.097504 188.0 341.108185 422.0 379.160706 229.0 388.903107 104.0 425.167511 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341919 PEPMASS=723.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 548.2735 Da; putative annotation: N/A; putative formula: C28H40N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341919 SCANS=20380 71.012199 103.0 71.048897 19.0 72.991402 77.0 73.028198 40.0 80.963402 74.0 83.048798 23.0 84.949898 34.0 85.027802 323.0 87.0075 57.0 87.0438 29.0 95.012703 54.0 97.064796 48.0 111.007797 26.0 111.080498 42.0 113.022903 540.0 113.059196 262.0 115.002296 25.0 116.927299 18.0 123.080803 27.0 129.018295 55.0 133.013596 18.0 139.074997 18.0 150.018295 24.0 151.026901 22.0 152.034195 32.0 155.070694 66.0 161.009796 17.0 163.0065 64.0 163.0392 24.0 169.085693 101.0 175.023407 125.0 188.070404 20.0 195.102905 53.0 205.072495 22.0 209.118896 20.0 221.1185 24.0 222.077896 25.0 238.109802 24.0 266.102386 71.0 267.1091 18.0 482.47049 19.0 486.24939 224.0 504.259888 508.0 506.276611 29.0 518.27887 28.0 546.263916 28.0 547.266174 999.0 680.289124 22.0 723.297913 72.0 723.462524 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341920 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 116.0261 Da; putative annotation: N/A; putative formula: C8H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:3573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341920 SCANS=20381 56.940899 40.0 58.005299 52.0 59.013199 240.0 61.3643 48.0 64.942902 38.0 67.467102 47.0 71.013298 361.0 72.992599 82.0 85.0289 112.0 89.0242 368.0 101.024498 137.0 113.0243 138.0 119.035004 93.0 123.128899 45.0 133.029602 209.0 135.045197 984.0 137.024399 53.0 148.052795 96.0 149.060394 240.0 161.0242 999.0 161.036697 75.0 163.338593 44.0 163.844803 45.0 177.055801 325.0 179.035095 461.0 216.519104 46.0 221.045197 195.0 229.717896 48.0 251.055405 105.0 255.272903 48.0 281.066406 150.0 295.103088 646.0 371.63681 56.0 457.128387 893.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341921 PEPMASS=439.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341921 SCANS=20382 122.392403 53.0 122.904999 49.0 127.515198 51.0 140.273193 53.0 148.7491 129.0 161.044006 76.0 169.356094 53.0 173.533798 689.0 173.552994 438.0 179.055496 142.0 213.724899 65.0 215.304504 63.0 259.021301 999.0 277.031586 374.0 341.109009 246.0 421.074188 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341922 PEPMASS=520.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 371.2669 Da; putative annotation: N/A; putative formula: C20H37NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B2:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341922 SCANS=20383 54.206402 209.0 55.8162 218.0 56.000301 236.0 59.013199 945.0 62.721199 276.0 66.500702 259.0 71.013496 465.0 74.291901 285.0 87.486504 246.0 89.0242 999.0 97.176498 237.0 101.0243 648.0 115.726196 282.0 131.035095 333.0 152.539505 305.0 218.157196 284.0 225.222702 616.0 268.873413 267.0 296.26001 761.0 340.249695 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341923 PEPMASS=620.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 203.9618 Da; putative annotation: N/A; putative formula: C2HN6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341923 SCANS=20384 59.012402 58.0 60.9916 13.0 69.491798 13.0 74.023399 48.0 89.8181 12.0 91.347198 11.0 101.155197 12.0 104.034302 78.0 112.9842 130.0 120.473198 13.0 159.1017 235.0 160.596405 13.0 182.154205 39.0 194.1539 104.0 206.003006 15.0 208.133698 30.0 226.144394 454.0 228.123703 37.0 242.139801 37.0 256.155396 999.0 274.166107 38.0 287.110291 13.0 322.579407 15.0 416.265411 563.0 463.704102 14.0 484.252411 89.0 591.325073 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341924 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 102.0679 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_36b_NEG:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341924 SCANS=20385 57.0336 358.0 59.012798 452.0 71.012703 376.0 72.991997 299.0 76.437698 169.0 78.9179 415.0 80.963997 399.0 85.028397 429.0 87.007599 836.0 96.9589 999.0 98.832703 228.0 110.024101 212.0 112.039398 283.0 113.023399 475.0 126.904099 489.0 148.075607 267.0 175.025101 228.0 225.1073 283.0 233.094101 264.0 251.102997 357.0 295.050598 346.0 295.093109 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341925 PEPMASS=335.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 186.0506 Da; putative annotation: N/A; putative formula: C12H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341925 SCANS=20386 57.455002 42.0 59.012402 325.0 59.459301 60.0 69.652901 50.0 73.027802 77.0 80.285797 46.0 85.028 66.0 89.023201 56.0 89.941803 52.0 97.676903 59.0 101.023003 116.0 117.0541 173.0 131.033798 135.0 145.050095 61.0 149.044403 766.0 163.060196 999.0 163.0728 95.0 218.916107 59.0 262.770386 61.0 335.096893 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341926 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 116.0624 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341926 SCANS=20387 55.017502 45.0 59.012402 360.0 59.879799 57.0 71.012497 212.0 72.991798 59.0 75.007401 167.0 80.093697 61.0 85.028099 479.0 87.007401 204.0 89.023102 145.0 90.984703 95.0 95.012299 69.0 95.274902 54.0 99.0075 198.0 103.001999 67.0 113.022697 223.0 115.002602 55.0 133.064499 999.0 272.959015 72.0 284.571503 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341927 PEPMASS=321.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 89.9848 Da; putative annotation: N/A; putative formula: C4H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_24_NEG:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341927 SCANS=20388 52.865101 26.0 59.901402 21.0 68.179802 20.0 71.815697 24.0 72.629097 23.0 74.960899 185.0 87.285599 23.0 88.976601 241.0 96.992104 193.0 104.274101 22.0 124.662598 22.0 133.064606 107.0 159.080704 337.0 161.096893 24.0 172.0522 162.0 187.075699 306.0 191.107101 24.0 191.419693 22.0 204.080307 46.0 216.042694 131.0 216.063202 25.0 217.041 51.0 219.101898 114.0 224.769608 39.0 224.790894 47.0 226.842697 27.0 231.039703 44.0 231.065903 999.0 263.092896 42.0 289.025513 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341928 PEPMASS=683.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 342.4911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341928 SCANS=20389 58.1437 14.0 59.012402 590.0 61.9869 18.0 66.062401 37.0 66.064201 143.0 70.9869 12.0 78.957603 20.0 89.022903 137.0 94.923798 181.0 101.023003 27.0 115.038696 29.0 116.971001 98.0 118.9683 53.0 119.033501 57.0 143.034103 15.0 152.994293 73.0 158.194901 12.0 161.044907 28.0 161.498505 13.0 171.101807 51.0 176.927307 25.0 179.055603 187.0 198.976593 14.0 215.8125 14.0 233.304596 12.0 241.217102 20.0 253.215393 19.0 255.232697 86.0 258.930389 29.0 279.232208 50.0 281.248108 255.0 282.252686 41.0 283.265289 538.0 284.267212 20.0 303.232086 58.0 310.923187 13.0 320.542694 13.0 341.108398 999.0 341.203888 17.0 341.221588 87.0 401.244507 21.0 405.2229 17.0 419.256592 27.0 481.006287 14.0 500.570496 13.0 593.119629 336.0 594.12793 19.0 623.571411 15.0 631.481384 197.0 633.487915 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341929 PEPMASS=308.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 129.0595 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341929 SCANS=20390 61.799 148.0 67.476097 122.0 71.013802 350.0 73.599197 123.0 84.342499 133.0 85.029503 198.0 87.008797 491.0 88.092903 134.0 101.024597 157.0 102.549301 140.0 113.0243 675.0 125.024101 174.0 132.030396 386.0 140.173004 166.0 146.063004 781.0 154.0121 153.0 154.062195 185.0 169.241592 145.0 170.046295 266.0 188.073395 449.0 211.604004 183.0 211.614807 583.0 218.084 723.0 228.094696 163.0 248.094604 999.0 249.815094 145.0 259.976288 337.0 308.117004 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341930 PEPMASS=627.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 466.1476 Da; putative annotation: N/A; putative formula: C22H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC29:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341930 SCANS=20391 51.1759 19.0 53.0672 20.0 54.4142 20.0 57.1147 20.0 59.012199 34.0 59.492699 24.0 69.689796 28.0 70.106796 24.0 71.012199 160.0 73.028 220.0 74.690498 22.0 78.917198 108.0 81.7117 22.0 83.012299 170.0 83.2939 26.0 85.749397 24.0 89.022797 24.0 91.903503 117.0 91.909698 65.0 94.3899 24.0 97.028099 102.0 101.023003 411.0 113.022903 136.0 115.038399 34.0 123.646202 23.0 127.039001 46.0 143.033997 160.0 145.049896 190.0 156.919693 26.0 161.044495 638.0 173.489197 27.0 179.055801 39.0 189.0755 43.0 221.067001 46.0 281.957001 28.0 285.793793 23.0 309.11969 237.0 314.678589 29.0 429.161987 34.0 471.173187 260.0 513.184387 36.0 627.193481 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341931 PEPMASS=245.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-30_NEG:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341931 SCANS=20392 95.975601 10.0 152.107895 82.0 165.074203 13.0 170.118301 64.0 196.098999 38.0 213.124695 999.0 227.020905 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341932 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 117.0158 Da; putative annotation: N/A; putative formula: C4H8NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run738:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341932 SCANS=20393 59.013802 82.0 71.013901 57.0 81.7705 20.0 83.112503 19.0 85.029503 27.0 89.024399 134.0 89.253098 20.0 101.024597 76.0 101.248596 24.0 113.024597 40.0 117.938301 24.0 119.035004 77.0 121.039299 24.0 141.056 24.0 147.888794 21.0 147.896805 35.0 147.906998 38.0 147.917007 36.0 147.925095 68.0 147.934494 32.0 147.944397 23.0 161.045898 51.0 166.236298 22.0 173.498505 49.0 179.056305 47.0 202.078796 999.0 202.089096 13.0 202.095901 237.0 202.100601 150.0 202.114304 66.0 202.989899 25.0 275.1138 866.0 299.409912 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341933 PEPMASS=648.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 455.362 Da; putative annotation: N/A; putative formula: C27H53NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ142_neg_1:scan:4558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341933 SCANS=20394 59.012901 176.0 60.6623 84.0 63.410099 78.0 71.013 335.0 72.992401 145.0 75.008003 86.0 80.915703 84.0 85.028603 309.0 87.007698 97.0 92.631203 109.0 103.376297 80.0 113.023697 365.0 126.904602 134.0 185.118896 85.0 191.566193 109.0 195.553207 77.0 216.872803 100.0 220.464096 439.0 243.196304 113.0 263.334991 88.0 303.167511 96.0 398.720612 91.0 454.356506 272.0 472.366394 332.0 630.380981 100.0 648.39801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341934 PEPMASS=1181.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1002.5045 Da; putative annotation: N/A; putative formula: C63H66N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341934 SCANS=20395 83.013 50.0 85.028503 248.0 87.0075 62.0 89.0233 501.0 95.013 136.0 97.028297 73.0 101.023399 536.0 112.014999 59.0 113.023399 785.0 113.468498 42.0 118.728897 45.0 119.034203 148.0 125.023598 121.0 125.948196 48.0 131.033798 102.0 143.034103 191.0 149.044601 54.0 161.044907 469.0 179.056 60.0 191.5354 50.0 225.201096 80.0 236.906799 44.0 243.338699 47.0 595.374512 57.0 613.375793 102.0 689.332397 53.0 793.431274 53.0 811.449707 218.0 823.449219 94.0 931.312805 55.0 973.50238 999.0 1075.532227 60.0 1135.547729 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341935 PEPMASS=888.572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 629.55 Da; putative annotation: N/A; putative formula: C39H71N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:11588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341935 SCANS=20396 53.1558 22.0 53.526299 26.0 55.059399 22.0 59.0135 39.0 61.679001 20.0 78.958702 572.0 96.969398 163.0 110.364197 22.0 121.043404 25.0 152.995605 427.0 153.999298 40.0 160.610596 28.0 178.288193 31.0 223.001404 184.0 224.004898 34.0 241.0121 841.0 241.040695 33.0 242.016098 144.0 243.015701 31.0 259.022888 86.0 275.931305 24.0 282.248505 32.0 283.229187 48.0 283.264709 999.0 283.291595 19.0 284.268188 664.0 285.272888 30.0 287.240906 27.0 297.038696 71.0 303.233002 51.0 304.236511 46.0 305.249115 760.0 306.252289 539.0 315.049713 42.0 349.400085 24.0 419.258301 109.0 420.261108 96.0 539.687012 26.0 581.311279 57.0 582.311279 70.0 833.31073 26.0 888.572876 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341936 PEPMASS=810.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenylosuccinic acid (delta mass: 348.0706 Da; putative annotation: N/A; putative formula: C14H12N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:3748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341936 SCANS=20397 364.109314 29.0 418.099213 24.0 462.076508 999.0 810.121216 17.0 810.138672 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341937 PEPMASS=1325.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1146.4417 Da; putative annotation: N/A; putative formula: C43H82N6O21S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341937 SCANS=20398 58.366402 210.0 59.012299 278.0 71.012299 574.0 73.027802 731.0 74.653702 243.0 84.251701 219.0 84.594597 206.0 89.022903 728.0 95.707497 265.0 96.958801 727.0 96.968102 585.0 97.028198 266.0 101.023102 999.0 109.447502 287.0 113.023201 491.0 119.0336 448.0 119.809402 278.0 139.977005 245.0 161.044998 732.0 172.795395 244.0 179.031296 259.0 179.055099 601.0 213.826202 252.0 221.066895 878.0 379.861511 279.0 1035.619995 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341938 PEPMASS=449.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 285.1696 Da; putative annotation: N/A; putative formula: C14H27N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_1:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341938 SCANS=20399 71.2341 38.0 83.211899 17.0 110.023399 83.0 115.838898 18.0 129.101898 264.0 144.077301 64.0 147.043793 41.0 164.070801 625.0 165.074097 23.0 177.102402 102.0 183.112396 46.0 200.140198 53.0 201.126694 18.0 203.083405 33.0 206.240906 17.0 214.156403 31.0 221.092102 63.0 239.149994 161.0 240.1353 27.0 248.141006 67.0 257.163086 308.0 258.163391 17.0 276.089691 20.0 361.2258 348.0 362.231293 30.0 405.216003 999.0 406.216187 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341939 PEPMASS=215.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 27.1592 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_36HRS_E_LIPID_011_NEG_24Jun16_Legolas_HSS-T3_A925:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341939 SCANS=20400 83.127701 181.0 105.115402 343.0 157.136902 181.0 162.110306 190.0 171.093002 321.0 172.087601 538.0 173.117706 535.0 174.079697 153.0 187.940506 999.0 197.023499 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341940 PEPMASS=683.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 341.9411 Da; putative annotation: N/A; putative formula: C15H6N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341940 SCANS=20401 57.325199 19.0 59.012402 584.0 61.9869 31.0 67.762703 17.0 68.591103 18.0 78.957603 29.0 89.022797 157.0 92.365898 17.0 92.926697 22.0 94.923599 614.0 101.023003 21.0 112.984596 17.0 113.022697 18.0 115.038597 126.0 116.970901 467.0 117.018303 27.0 118.968201 134.0 119.033501 35.0 152.994202 71.0 161.0448 31.0 176.9272 91.0 179.055496 176.0 213.428101 28.0 255.231796 55.0 256.934296 19.0 258.930603 199.0 272.793396 17.0 279.232513 109.0 280.912598 27.0 281.247894 348.0 282.252411 148.0 283.264893 224.0 297.088898 19.0 297.152008 36.0 303.231995 24.0 304.236206 23.0 337.204193 24.0 339.203888 18.0 341.108185 999.0 341.221588 94.0 355.602905 19.0 392.726105 17.0 419.260498 20.0 459.025513 18.0 481.006104 88.0 558.487671 17.0 593.119507 278.0 622.604797 31.0 631.478516 111.0 632.483887 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341941 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 118.0784 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341941 SCANS=20402 57.034 469.0 59.013 999.0 71.013 591.0 72.992203 209.0 73.028503 471.0 83.050003 198.0 85.028603 309.0 86.024696 155.0 87.008202 185.0 97.027298 214.0 101.023804 200.0 121.064697 174.0 123.080399 141.0 135.0802 253.0 136.076797 150.0 137.095306 164.0 138.055695 360.0 151.111694 163.0 154.050705 135.0 177.091507 181.0 187.113403 182.0 205.122696 319.0 249.115402 150.0 265.121704 178.0 311.118713 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341942 PEPMASS=307.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 145.0494 Da; putative annotation: N/A; putative formula: C5H3N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep2:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341942 SCANS=20403 80.963799 21.0 91.054001 21.0 95.048897 12.0 95.060501 13.0 109.039597 22.0 111.044098 16.0 112.0392 239.0 116.0494 43.0 118.065002 313.0 122.047203 26.0 124.026703 17.0 127.049896 152.0 128.033997 93.0 133.064499 12.0 147.043793 31.0 147.079895 22.0 157.100296 12.0 159.079498 17.0 162.054306 999.0 164.069702 44.0 170.096298 11.0 171.091003 13.0 172.075104 22.0 173.0952 12.0 175.074402 33.0 175.110703 67.0 177.089905 12.0 185.069901 13.0 188.069397 24.0 191.032394 12.0 201.052597 15.0 201.0896 29.0 201.127106 30.0 213.101105 118.0 214.084 40.0 219.064896 33.0 219.098495 83.0 219.137207 27.0 231.112 49.0 245.078995 21.0 245.116699 22.0 257.090515 257.0 263.059296 13.0 263.089996 105.0 263.133514 70.0 275.1008 103.0 289.118011 33.0 307.044006 25.0 307.079987 185.0 307.122101 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341943 PEPMASS=653.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 312.2671 Da; putative annotation: N/A; putative formula: C19H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341943 SCANS=20404 59.012798 141.0 70.814499 10.0 71.012901 127.0 72.991898 17.0 73.028503 47.0 78.958099 312.0 81.0336 13.0 83.012703 13.0 85.028603 38.0 87.007797 458.0 87.012001 10.0 88.011101 16.0 89.023499 107.0 97.028198 14.0 99.007698 17.0 101.023399 409.0 102.026703 21.0 113.0233 87.0 119.033997 48.0 125.023003 37.0 131.034195 12.0 143.034103 116.0 161.045303 51.0 161.060104 10.0 179.055099 30.0 219.219894 22.0 283.264191 999.0 284.2677 231.0 285.125793 31.0 285.270203 22.0 297.279602 33.0 323.098297 480.0 324.1026 88.0 325.103394 11.0 341.109406 34.0 447.135712 24.0 653.299377 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341944 PEPMASS=425.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 261.2636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:18840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341944 SCANS=20405 88.039398 64.0 91.055801 29.0 147.045105 174.0 164.071198 999.0 278.247986 100.0 290.249786 150.0 297.241486 108.0 336.287994 73.0 336.313385 42.0 381.332397 45.0 381.353302 37.0 382.307404 157.0 392.325989 66.0 425.274689 71.0 425.325195 552.0 425.350189 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341945 PEPMASS=459.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 280.0962 Da; putative annotation: N/A; putative formula: C15H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341945 SCANS=20406 59.020802 31.0 71.016197 15.0 73.032097 108.0 89.023903 115.0 101.024101 191.0 113.0271 87.0 119.037598 84.0 135.047501 11.0 143.037903 38.0 159.029907 23.0 161.0457 362.0 179.061401 133.0 221.066605 40.0 249.090897 108.0 263.079315 103.0 297.074188 94.0 297.101715 999.0 297.125885 32.0 298.10321 47.0 323.100708 65.0 459.149292 388.0 459.17041 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341946 PEPMASS=993.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 844.4367 Da; putative annotation: N/A; putative formula: C45H68N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341946 SCANS=20407 71.012604 618.0 72.991699 99.0 73.028198 61.0 75.007401 214.0 75.011299 74.0 78.957603 198.0 85.028198 999.0 86.916298 61.0 87.007599 99.0 89.023102 587.0 92.926598 143.0 95.012604 208.0 96.9589 110.0 96.968399 132.0 97.5103 65.0 99.0075 260.0 101.023102 624.0 102.026703 73.0 112.014999 73.0 113.023201 675.0 119.033501 247.0 131.033707 314.0 139.002808 150.0 143.034195 84.0 147.103607 68.0 157.013397 106.0 161.023499 76.0 161.0448 513.0 179.055298 221.0 186.028595 60.0 188.519806 62.0 208.854706 61.0 221.066605 604.0 229.808807 86.0 308.892914 71.0 371.459198 77.0 408.377686 82.0 478.559204 71.0 606.06842 85.0 687.225281 87.0 736.171997 101.0 918.809692 97.0 919.554382 85.0 920.304077 73.0 957.510681 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341947 PEPMASS=262.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 99.0321 Da; putative annotation: N/A; putative formula: C4H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341947 SCANS=20408 82.029503 19.0 83.013496 22.0 85.029099 16.0 88.0401 11.0 89.024101 25.0 94.029701 26.0 96.045303 73.0 97.029404 15.0 98.024597 726.0 98.061096 127.0 99.008598 68.0 99.044998 12.0 100.040298 242.0 101.0243 106.0 110.061302 34.0 112.040497 168.0 113.024803 15.0 114.056 20.0 115.040298 54.0 116.0354 999.0 122.061203 73.0 124.040298 15.0 128.0354 26.0 128.071701 25.0 138.056107 28.0 140.035507 775.0 140.071701 42.0 142.050995 88.0 145.050705 12.0 152.071899 38.0 154.051102 43.0 158.046005 876.0 164.035507 37.0 166.050995 107.0 170.046005 44.0 172.061401 20.0 182.046005 34.0 184.0616 195.0 188.056595 25.0 198.088303 12.0 200.056595 39.0 202.072296 394.0 208.061401 27.0 216.099792 31.0 218.066406 27.0 226.072601 14.0 244.083298 29.0 262.093414 178.0 262.1492 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341948 PEPMASS=223.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 44.0778 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:11800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341948 SCANS=20409 58.876801 111.0 59.013199 429.0 60.7883 145.0 61.523201 135.0 67.116898 124.0 69.7136 114.0 71.013298 338.0 85.536003 142.0 87.0084 181.0 89.024101 752.0 99.151604 112.0 117.249001 136.0 123.006798 131.0 124.288696 124.0 136.073303 139.0 144.401199 149.0 167.107895 131.0 179.056 617.0 179.144608 199.0 195.138702 352.0 205.123398 335.0 223.027603 225.0 223.133606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341949 PEPMASS=464.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 270.219 Da; putative annotation: N/A; putative formula: C16H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341949 SCANS=20410 53.526299 19.0 55.450401 17.0 57.034 19.0 59.013199 415.0 60.433102 20.0 71.013199 247.0 71.395401 18.0 73.0289 48.0 75.3405 18.0 83.013298 18.0 85.029099 149.0 89.0242 165.0 91.890701 24.0 98.060997 47.0 101.0243 74.0 101.089203 22.0 109.029602 77.0 118.980797 25.0 131.585907 20.0 134.819595 21.0 140.071396 60.0 194.102997 273.0 226.614502 25.0 227.201401 550.0 240.233093 505.0 326.270203 72.0 386.290314 66.0 404.301208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341950 PEPMASS=206.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 67.0124 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:7567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341950 SCANS=20411 61.988899 999.0 65.0159 624.0 65.998596 50.0 66.010399 302.0 66.036301 50.0 67.030296 304.0 79.032799 110.0 80.0308 111.0 81.049301 501.0 82.038803 617.0 83.023201 169.0 96.009499 849.0 105.048302 254.0 119.028603 203.0 122.039803 547.0 123.024101 309.0 134.037903 287.0 135.041107 144.0 136.045593 217.0 136.931793 217.0 136.943695 145.0 143.047699 444.0 146.034607 374.0 147.019501 375.0 154.944199 308.0 161.048904 79.0 164.051804 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341951 PEPMASS=497.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 336.1361 Da; putative annotation: N/A; putative formula: C21H20O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341951 SCANS=20412 57.032902 56.0 57.118999 58.0 59.012299 583.0 61.3386 50.0 69.755402 52.0 71.012299 382.0 73.027901 144.0 83.048401 64.0 85.027901 109.0 87.006798 65.0 89.022903 477.0 99.007401 80.0 101.023102 547.0 112.469498 62.0 112.856903 68.0 113.0233 318.0 113.030296 52.0 119.0336 196.0 122.830399 62.0 131.0336 131.0 134.035904 221.0 135.044006 91.0 137.094406 62.0 143.033707 121.0 149.044495 127.0 149.059906 208.0 151.038605 94.0 153.054001 70.0 161.044403 255.0 174.937698 60.0 209.079193 185.0 224.901093 62.0 253.418106 62.0 271.051208 130.0 281.047699 76.0 296.068909 176.0 311.092804 216.0 319.176086 476.0 389.10379 165.0 401.103302 94.0 404.125793 240.0 416.127502 170.0 419.151489 690.0 431.150787 192.0 451.218811 999.0 467.173096 78.0 479.176392 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341952 PEPMASS=1018.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 779.6521 Da; putative annotation: N/A; putative formula: C53H85N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_70:scan:36991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341952 SCANS=20413 221.067703 999.0 649.632996 329.0 972.578613 415.0 972.727173 658.0 972.732178 761.0 974.611084 432.0 974.745117 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341953 PEPMASS=1269.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1090.5927 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C54H90O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8392:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341953 SCANS=20414 71.0158 31.0 83.014198 49.0 85.029198 68.0 89.023598 191.0 101.0243 524.0 112.017502 42.0 113.024002 411.0 119.035698 185.0 123.053398 29.0 125.022301 59.0 131.036407 77.0 132.0448 71.0 137.027405 54.0 143.035294 142.0 149.044495 56.0 159.026993 30.0 161.043701 214.0 179.058807 119.0 180.061096 40.0 191.052795 29.0 221.065399 128.0 243.047501 34.0 272.016998 28.0 275.074005 186.0 293.089813 38.0 305.09201 33.0 346.984192 39.0 441.3396 90.0 455.168793 48.0 527.166016 36.0 573.386597 33.0 600.711792 48.0 605.413818 77.0 620.383728 28.0 699.398071 35.0 767.468628 76.0 911.517395 31.0 927.516174 40.0 929.505127 50.0 930.483887 42.0 1061.556274 67.0 1089.578735 45.0 1091.565186 145.0 1092.568115 75.0 1221.592163 171.0 1221.653198 65.0 1222.614136 186.0 1223.60144 999.0 1224.609741 523.0 1225.614868 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341954 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0369 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341954 SCANS=20415 55.017899 106.0 57.033901 114.0 59.012798 999.0 71.012703 463.0 73.028503 243.0 75.008202 136.0 83.013298 132.0 85.028297 425.0 87.007896 218.0 89.023804 137.0 101.022903 930.0 113.023003 254.0 131.033707 174.0 178.282898 120.0 191.052994 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341955 PEPMASS=191.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 102.0309 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-1-E156_IR002_060:scan:5297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341955 SCANS=20416 57.033001 52.0 58.004398 40.0 59.012299 999.0 71.012199 791.0 72.991501 960.0 73.027901 367.0 73.788902 37.0 83.0121 54.0 85.027802 821.0 89.022903 109.0 95.012299 202.0 101.022903 291.0 103.002296 99.0 113.023003 924.0 118.963799 45.0 134.036301 51.0 178.026703 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341956 PEPMASS=318.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 150.0767 Da; putative annotation: N/A; putative formula: C4H6N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341956 SCANS=20417 89.021301 40.0 91.055298 389.0 108.042198 89.0 112.0495 409.0 122.059303 142.0 138.059692 101.0 150.055801 999.0 166.045303 277.0 168.067703 278.0 182.092499 348.0 258.0755 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341957 PEPMASS=549.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 369.9933 Da; putative annotation: N/A; putative formula: C13H10N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341957 SCANS=20418 51.9799 215.0 59.012901 370.0 62.718201 316.0 71.013298 426.0 73.7658 301.0 87.616997 260.0 89.024002 575.0 94.096497 258.0 98.761497 249.0 100.475998 268.0 101.024002 302.0 113.024101 430.0 122.138603 287.0 132.155396 298.0 165.549805 239.0 179.055893 316.0 193.910904 280.0 275.01889 365.0 300.998688 999.0 312.209686 304.0 336.229797 270.0 481.062897 377.0 519.524902 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341958 PEPMASS=229.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:2287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341958 SCANS=20419 54.0355 17.0 58.030399 11.0 70.031097 11.0 74.025803 23.0 82.030197 203.0 84.045601 51.0 85.040802 126.0 98.0634 13.0 111.0569 28.0 112.028603 47.0 113.035202 74.0 113.072098 40.0 124.0401 69.0 128.035202 29.0 141.067093 999.0 167.045395 47.0 167.083405 61.0 185.057098 771.0 229.082108 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341959 PEPMASS=951.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 772.2426 Da; putative annotation: N/A; putative formula: C34H44O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341959 SCANS=20420 68.997597 21.0 69.034103 46.0 71.013397 189.0 72.992599 23.0 85.029099 30.0 87.008499 15.0 89.0242 365.0 95.013603 10.0 95.050201 11.0 99.008598 13.0 101.024399 313.0 113.016998 11.0 113.024399 137.0 119.035004 175.0 121.029404 46.0 127.040703 12.0 131.034698 23.0 143.034897 52.0 149.045593 18.0 153.055206 10.0 161.045807 57.0 163.040207 12.0 179.056107 264.0 179.070007 12.0 181.051102 21.0 191.034897 11.0 195.029907 19.0 197.081497 19.0 213.040497 15.0 223.061203 277.0 265.071411 25.0 283.082092 11.0 359.134308 14.0 403.124512 999.0 427.12619 20.0 445.136292 63.0 475.146301 17.0 487.144806 37.0 499.147491 19.0 505.158295 15.0 529.157288 11.0 547.166199 95.0 789.24707 52.0 807.256775 42.0 879.271179 14.0 951.30011 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341960 PEPMASS=435.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 286.1779 Da; putative annotation: N/A; putative formula: C15H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341960 SCANS=20421 55.017601 36.0 57.033199 37.0 59.012501 271.0 69.033203 10.0 69.279999 38.0 71.012497 302.0 72.991699 14.0 73.028099 118.0 83.012497 68.0 85.028099 193.0 87.007401 20.0 89.022903 27.0 93.033203 14.0 95.012604 28.0 96.778099 14.0 97.028297 13.0 99.0075 59.0 101.023003 245.0 111.006897 12.0 113.022903 98.0 131.033493 190.0 143.033493 12.0 159.028503 17.0 161.044205 196.0 303.181 999.0 304.183685 12.0 435.091003 10.0 435.2229 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341961 PEPMASS=525.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 184.0898 Da; putative annotation: N/A; putative formula: C6H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341961 SCANS=20422 57.0336 342.0 59.012901 592.0 69.033699 221.0 71.013 364.0 72.992104 658.0 73.028503 838.0 75.007896 509.0 83.012802 315.0 85.028603 461.0 87.007599 659.0 87.043999 214.0 93.033401 189.0 95.048798 180.0 97.028397 488.0 99.007797 379.0 99.044502 276.0 101.023598 386.0 107.049103 253.0 109.028603 289.0 109.065102 277.0 111.044296 315.0 112.984802 272.0 113.0233 328.0 113.059799 300.0 115.038902 294.0 116.927399 407.0 123.0438 241.0 123.079498 175.0 125.023804 418.0 125.060303 286.0 127.038902 187.0 137.059906 443.0 139.039001 263.0 149.059906 319.0 151.039505 223.0 151.075394 253.0 160.841599 266.0 162.837906 258.0 163.076202 337.0 167.069702 176.0 177.091599 235.0 179.071503 206.0 189.092499 219.0 193.086899 240.0 201.0923 262.0 207.104004 177.0 218.845901 999.0 218.872604 340.0 231.102997 280.0 525.191528 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341962 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 268.1674 Da; putative annotation: N/A; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:9970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341962 SCANS=20423 54.345299 229.0 54.6903 246.0 55.441002 236.0 57.4813 217.0 58.624298 236.0 59.0131 624.0 63.4156 236.0 66.485802 247.0 68.007797 307.0 71.0131 646.0 72.976097 295.0 74.994904 253.0 77.321297 294.0 89.023903 999.0 91.9123 385.0 91.914703 434.0 94.775803 317.0 96.978401 303.0 101.0242 376.0 107.878601 272.0 109.154198 278.0 119.034798 459.0 119.155701 335.0 122.109703 288.0 125.604698 392.0 131.041199 290.0 138.425797 272.0 140.299606 273.0 165.653503 257.0 228.408096 280.0 283.455688 283.0 326.949707 317.0 362.096893 291.0 379.458405 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341963 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 246.1259 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341963 SCANS=20424 55.018002 163.0 57.033501 157.0 59.012901 470.0 71.012901 187.0 72.992203 341.0 73.028503 753.0 75.007797 209.0 85.028603 243.0 87.007896 327.0 95.049202 193.0 97.028603 301.0 99.007896 199.0 99.044098 164.0 101.023499 217.0 109.028801 191.0 109.064598 151.0 111.007599 179.0 111.044098 242.0 113.023598 257.0 121.065002 221.0 125.023499 157.0 125.059898 189.0 137.060593 172.0 151.075806 152.0 153.055099 159.0 163.076202 153.0 179.070908 174.0 193.087097 149.0 201.0914 210.0 205.086304 166.0 215.107407 160.0 215.144196 184.0 217.123795 198.0 218.7771 339.0 218.804794 579.0 231.102097 166.0 233.118195 186.0 243.139297 166.0 245.118393 215.0 259.134399 241.0 275.129608 156.0 287.130005 187.0 289.145508 154.0 301.144012 229.0 303.162689 231.0 319.156189 162.0 363.145813 278.0 407.179596 145.0 439.151001 999.0 439.203491 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341964 PEPMASS=849.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 656.397 Da; putative annotation: N/A; putative formula: C28H52N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341964 SCANS=20425 59.012798 223.0 61.139099 96.0 61.987301 145.0 64.486702 108.0 64.540604 95.0 65.034103 105.0 67.148003 113.0 67.551003 103.0 70.041199 108.0 71.012901 424.0 72.992104 376.0 73.105698 104.0 73.123596 111.0 73.158997 93.0 73.208 92.0 73.210503 105.0 73.226898 143.0 74.4757 106.0 75.007797 336.0 76.397499 98.0 79.864799 119.0 80.964203 180.0 85.028603 468.0 87.007896 191.0 87.825996 98.0 99.008003 144.0 102.955902 318.0 103.002701 248.0 112.984703 585.0 113.023499 999.0 115.460899 98.0 118.599998 98.0 140.687607 110.0 152.410507 108.0 175.024597 159.0 193.035004 410.0 210.539398 181.0 284.760895 118.0 328.981903 117.0 351.057495 282.0 381.045197 114.0 479.152802 107.0 571.422974 121.0 811.054626 122.0 849.428101 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341965 PEPMASS=531.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.1526 Da; putative annotation: N/A; putative formula: C21H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341965 SCANS=20426 71.013199 428.0 76.5933 104.0 83.0243 592.0 89.023598 971.0 89.6436 104.0 90.949501 112.0 99.123901 81.0 101.023399 448.0 113.023598 333.0 119.033997 352.0 143.034698 116.0 161.044296 157.0 173.535599 784.0 173.554001 230.0 179.055298 999.0 193.050201 204.0 225.059296 160.0 419.904785 94.0 531.20929 641.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341966 PEPMASS=373.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 141.0932 Da; putative annotation: N/A; putative formula: C11H11NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341966 SCANS=20427 147.044495 21.0 163.075607 26.0 175.039398 131.0 189.091705 24.0 209.117706 14.0 217.086807 12.0 228.988998 34.0 231.102097 15.0 232.110306 999.0 248.996094 33.0 316.130615 42.0 355.191315 16.0 373.202087 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341967 PEPMASS=483.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 306.1685 Da; putative annotation: N/A; putative formula: C15H30O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341967 SCANS=20428 51.622101 244.0 56.825199 254.0 58.8452 253.0 59.012901 867.0 59.887299 232.0 64.483902 243.0 67.163498 236.0 71.012901 999.0 72.789703 281.0 72.992203 569.0 73.028702 752.0 74.858398 223.0 75.007797 600.0 78.9179 513.0 83.013199 301.0 85.028503 859.0 87.007599 576.0 87.766403 258.0 89.023499 527.0 92.587097 249.0 97.028397 244.0 99.044098 512.0 101.023697 428.0 107.160896 237.0 109.028397 412.0 113.023499 491.0 116.927696 298.0 127.039299 716.0 139.039093 628.0 152.309296 252.0 157.049896 293.0 159.029495 291.0 162.839706 404.0 191.0923 298.0 220.783707 467.0 220.810196 866.0 303.145386 465.0 363.205292 299.0 403.163208 320.0 483.174713 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341968 PEPMASS=591.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 250.1203 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341968 SCANS=20429 59.012901 533.0 70.840897 184.0 71.012802 323.0 71.733902 164.0 72.891899 180.0 87.993401 164.0 89.023399 405.0 101.023499 195.0 113.023499 280.0 131.033798 196.0 156.085007 196.0 161.132797 298.0 187.112 603.0 192.308701 204.0 205.123093 918.0 229.123199 355.0 249.112701 999.0 269.248413 200.0 293.799988 198.0 411.167206 282.0 425.991211 203.0 429.176697 538.0 433.219299 204.0 507.554901 229.0 544.10907 214.0 591.230286 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341969 PEPMASS=257.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 82.0112 Da; putative annotation: N/A; putative formula: C3H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:7604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341969 SCANS=20430 59.012299 41.0 71.048698 20.0 72.991501 42.0 73.0644 13.0 74.023201 14.0 75.007202 15.0 92.926498 18.0 101.022797 127.0 112.983704 18.0 144.064407 11.0 163.0159 13.0 175.095703 999.0 176.099396 30.0 257.099396 61.0 257.133514 12.0 257.238312 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341970 PEPMASS=477.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 302.1477 Da; putative annotation: N/A; putative formula: C13H22N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341970 SCANS=20431 52.3993 64.0 57.0331 103.0 59.012199 313.0 59.739799 64.0 67.209099 66.0 71.012398 396.0 72.991501 82.0 75.007301 541.0 85.028 833.0 87.007004 204.0 89.022797 143.0 91.793602 105.0 99.007004 176.0 106.415703 88.0 113.023003 653.0 131.794403 80.0 183.1017 100.0 204.612503 104.0 301.141907 580.0 301.203888 155.0 304.19339 106.0 322.471405 87.0 346.857605 87.0 369.144989 98.0 457.166412 160.0 477.160492 999.0 477.235291 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341971 PEPMASS=503.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 328.1679 Da; putative annotation: N/A; putative formula: C15H21N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341971 SCANS=20432 59.012501 280.0 71.012299 193.0 72.991402 83.0 75.007401 123.0 85.028198 459.0 95.012398 122.0 99.007301 104.0 105.090797 81.0 113.023102 346.0 131.274094 99.0 133.092499 91.0 160.490997 87.0 196.267502 112.0 267.137787 114.0 283.171295 933.0 327.160187 999.0 503.194794 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341972 PEPMASS=412.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 231.1263 Da; putative annotation: N/A; putative formula: C7H17N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H1:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341972 SCANS=20433 50.744099 239.0 57.033798 297.0 59.013199 787.0 59.044102 323.0 71.013496 692.0 74.951897 294.0 85.029503 414.0 89.0242 999.0 98.111504 300.0 99.045303 328.0 101.024597 577.0 107.153603 328.0 113.024498 794.0 115.040703 355.0 119.035004 444.0 121.677101 304.0 139.487305 299.0 141.042892 350.0 181.078705 422.0 262.320099 380.0 341.170105 324.0 412.203613 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341973 PEPMASS=325.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:73 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341973 SCANS=20434 57.033199 37.0 58.004799 31.0 59.009499 31.0 59.012501 650.0 69.033203 30.0 71.012497 402.0 71.493401 33.0 72.991898 93.0 73.028099 303.0 75.007401 81.0 79.956001 46.0 80.963898 152.0 83.012398 36.0 85.028198 162.0 87.007401 380.0 89.023003 134.0 95.012398 36.0 96.959297 18.0 97.028297 25.0 99.0075 64.0 101.023003 298.0 101.029297 27.0 103.002403 186.0 108.700104 18.0 111.018501 46.0 113.022697 167.0 117.017601 31.0 119.033401 35.0 125.023102 18.0 129.018097 23.0 131.033493 32.0 143.033493 15.0 145.012299 27.0 161.044205 40.0 163.023499 281.0 165.039597 30.0 183.010803 29.0 195.050705 40.0 205.034393 235.0 221.067505 31.0 225.019104 30.0 225.049393 18.0 235.045502 255.0 265.056091 706.0 267.072601 21.0 307.065887 106.0 325.035004 94.0 325.077515 999.0 325.112915 87.0 325.182007 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341974 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 133.026 Da; putative annotation: N/A; putative formula: H4N7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341974 SCANS=20435 53.485298 39.0 59.113899 44.0 59.776402 44.0 63.961102 45.0 69.601898 164.0 69.606102 100.0 85.809402 42.0 89.022499 42.0 91.017403 62.0 91.854897 45.0 93.033203 152.0 95.012802 51.0 95.048897 75.0 96.778999 83.0 105.042397 45.0 108.020203 90.0 109.028 162.0 121.027901 644.0 123.043198 51.0 149.022995 999.0 150.030502 248.0 153.017303 44.0 158.169006 49.0 159.183197 48.0 164.0466 79.0 165.017303 71.0 181.376297 48.0 256.072906 475.0 271.098389 287.0 300.063385 76.0 315.015991 58.0 315.05249 79.0 315.087006 475.0 315.146698 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341975 PEPMASS=323.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 144.1148 Da; putative annotation: N/A; putative formula: C8H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SEN24a:scan:6828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341975 SCANS=20436 51.389702 103.0 53.8736 114.0 55.815899 110.0 58.9002 104.0 59.0121 254.0 63.287998 104.0 63.661598 114.0 71.012398 174.0 76.537598 131.0 85.027603 273.0 85.9786 130.0 89.022797 344.0 96.958603 409.0 101.022499 286.0 113.022697 137.0 129.017807 423.0 134.036194 226.0 142.131699 156.0 143.0336 228.0 146.405304 141.0 147.028793 439.0 161.044403 999.0 180.953598 126.0 183.558395 134.0 193.049194 364.0 199.789307 145.0 205.5495 138.0 295.154999 134.0 309.119995 153.0 323.079102 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341976 PEPMASS=653.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotriose - 40.0 eV (delta mass: 150.0528 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341976 SCANS=20437 59.011902 29.0 59.012299 45.0 59.012699 43.0 59.013199 27.0 71.012398 32.0 73.028 34.0 73.028603 30.0 89.022301 42.0 89.023102 52.0 89.023903 38.0 97.028397 29.0 101.021103 60.0 101.022003 107.0 101.023003 145.0 101.024002 120.0 101.024902 71.0 101.025902 26.0 131.031693 31.0 131.033203 48.0 131.034607 47.0 131.035995 30.0 143.033005 39.0 143.034698 42.0 143.036301 28.0 149.037399 38.0 149.0392 136.0 149.040894 426.0 149.042603 747.0 149.044296 999.0 149.046097 805.0 149.047806 477.0 149.0495 172.0 149.0513 47.0 161.037994 28.0 161.039993 100.0 161.041901 197.0 161.043793 295.0 161.045807 278.0 161.047699 175.0 161.049606 79.0 179.050201 42.0 179.052505 78.0 179.054794 111.0 179.057098 97.0 179.059296 59.0 221.059799 29.0 221.062897 51.0 221.065994 68.0 221.069199 54.0 221.072296 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341977 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 210.0741 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341977 SCANS=20438 59.015999 813.0 71.013901 223.0 84.045998 61.0 87.010101 309.0 89.025803 999.0 101.024498 732.0 119.0327 180.0 119.042198 253.0 124.989197 111.0 125.037399 444.0 131.040695 303.0 149.048599 121.0 153.068497 82.0 179.056396 177.0 193.068802 460.0 193.081497 184.0 205.068695 95.0 299.048004 114.0 299.107513 114.0 299.119598 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341978 PEPMASS=390.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 211.0275 Da; putative annotation: N/A; putative formula: C5H5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341978 SCANS=20439 34.968399 467.0 36.470901 100.0 44.998299 100.0 45.989799 117.0 59.009899 234.0 61.987301 999.0 64.279701 100.0 67.166603 100.0 71.015297 351.0 73.030899 100.0 89.019096 467.0 97.028 100.0 101.031799 234.0 107.031502 100.0 111.0242 100.0 113.026398 117.0 118.674202 100.0 119.034302 234.0 123.038597 100.0 125.031097 100.0 126.236099 100.0 129.004898 117.0 131.0401 117.0 143.040497 100.0 149.0439 100.0 150.973495 100.0 155.002701 100.0 159.019501 100.0 160.554306 100.0 161.051605 117.0 179.054901 467.0 189.069702 100.0 194.066605 100.0 201.041199 100.0 203.052795 100.0 221.068604 234.0 259.965393 100.0 270.040405 100.0 291.083801 117.0 299.057404 100.0 345.048096 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341979 PEPMASS=249.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 114.0428 Da; putative annotation: N/A; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341979 SCANS=20440 72.991402 15.0 88.986504 18.0 92.023697 70.0 108.0187 22.0 126.029198 47.0 134.022003 12.0 135.0298 999.0 149.045898 35.0 177.040695 12.0 249.063095 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341980 PEPMASS=213.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 38.015 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341980 SCANS=20441 55.021801 603.0 57.036598 307.0 59.014801 268.0 71.051003 392.0 87.046097 379.0 109.031403 364.0 111.006302 122.0 123.042503 386.0 125.0243 130.0 127.042801 654.0 151.039993 999.0 151.079605 143.0 153.019501 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341981 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 260.1421 Da; putative annotation: N/A; putative formula: C9H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S73_neg_2:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341981 SCANS=20442 57.033798 450.0 59.013 999.0 71.013 450.0 71.049301 218.0 72.992203 800.0 73.028603 416.0 80.964302 545.0 83.0495 599.0 85.028702 775.0 87.007896 759.0 87.044197 274.0 95.0494 302.0 96.959198 405.0 97.028702 336.0 99.044098 628.0 101.023804 335.0 107.0494 292.0 109.0653 347.0 111.044403 534.0 113.023499 416.0 113.059998 226.0 115.039299 267.0 116.928101 314.0 121.065102 258.0 123.044601 468.0 123.080803 297.0 125.023804 292.0 125.060204 449.0 126.903999 260.0 127.039597 378.0 133.065002 223.0 135.044693 230.0 137.060104 749.0 139.039093 313.0 139.075394 324.0 141.054901 226.0 151.075806 260.0 153.055405 211.0 153.091599 212.0 163.076004 260.0 167.071198 239.0 169.086395 222.0 177.092606 205.0 179.070908 292.0 179.107101 201.0 203.106995 283.0 207.100998 201.0 221.448502 242.0 259.134003 225.0 453.173798 741.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341982 PEPMASS=683.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 340.095 Da; putative annotation: N/A; putative formula: C12H24N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341982 SCANS=20443 59.013302 41.0 71.013298 42.0 73.0289 74.0 73.432198 40.0 85.028702 65.0 88.865097 38.0 109.093597 40.0 113.024399 238.0 133.343399 42.0 153.194595 38.0 211.076904 148.0 215.572693 37.0 243.066803 78.0 243.208496 46.0 244.071396 43.0 269.082703 154.0 295.098297 68.0 307.137787 40.0 311.093201 81.0 321.0784 117.0 325.109497 163.0 339.086792 668.0 341.103607 45.0 343.118988 999.0 355.082794 51.0 357.097992 60.0 373.8927 50.0 440.864014 55.0 683.212891 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341983 PEPMASS=701.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 522.3897 Da; putative annotation: N/A; putative formula: C35H54OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341983 SCANS=20444 59.012798 999.0 71.012604 504.0 89.023499 851.0 91.907898 181.0 92.820801 204.0 93.256104 164.0 101.023102 470.0 108.8479 168.0 114.049896 167.0 119.033699 585.0 139.219193 172.0 141.987701 158.0 179.055496 255.0 197.459793 149.0 222.263 350.0 228.241699 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341984 PEPMASS=514.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.6546 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-B-CC:scan:6656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341984 SCANS=20445 54.979401 86.0 71.012199 126.0 72.991501 557.0 75.007202 421.0 85.027901 451.0 92.111198 267.0 95.013 104.0 103.002403 102.0 105.018097 149.0 111.006897 110.0 113.023201 999.0 116.981796 189.0 174.042206 90.0 175.023193 180.0 179.1716 88.0 193.034698 275.0 197.082397 92.0 250.8293 89.0 251.386307 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341985 PEPMASS=292.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 131.0947 Da; putative annotation: N/A; putative formula: C6H13NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:QC_mix_NEG_3:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341985 SCANS=20446 50.798801 142.0 53.757599 166.0 59.014 442.0 71.014 613.0 73.029503 311.0 80.499298 148.0 85.029404 215.0 96.130898 177.0 101.024498 656.0 113.024399 271.0 122.9944 160.0 130.087402 999.0 161.0448 176.0 184.018005 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341986 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 10.5033 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S045:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341986 SCANS=20447 108.991096 129.0 126.985199 46.0 166.979706 265.0 168.993896 53.0 169.002502 107.0 169.011093 478.0 187.019501 281.0 194.995407 999.0 203.100693 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341987 PEPMASS=433.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 208.0577 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_GE4_01_8427:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341987 SCANS=20448 101.0233 405.0 123.043297 270.0 191.028595 399.0 225.078796 999.0 238.079498 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341988 PEPMASS=537.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 196.0735 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341988 SCANS=20449 59.012501 220.0 61.4198 131.0 69.033401 736.0 69.037498 131.0 71.012497 156.0 89.023102 199.0 95.048897 310.0 95.097397 172.0 101.0233 286.0 113.0233 538.0 161.045395 189.0 169.085297 267.0 190.944702 161.0 198.627304 173.0 213.076508 498.0 221.066299 183.0 537.183472 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341989 PEPMASS=744.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 308.0885 Da; putative annotation: N/A; putative formula: C12H8N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341989 SCANS=20450 119.052803 30.0 145.0298 69.0 157.013794 168.0 163.040695 71.0 175.018906 28.0 187.039505 12.0 204.069199 13.0 206.045395 54.0 223.069901 14.0 290.18869 67.0 307.082397 585.0 316.167786 293.0 316.193512 21.0 350.091492 23.0 436.225006 999.0 437.236786 115.0 453.208588 13.0 492.786987 13.0 557.133972 14.0 586.341187 22.0 586.370605 139.0 598.276123 70.0 624.246399 45.0 624.275879 34.0 726.380981 16.0 726.409485 24.0 744.259888 25.0 744.323181 165.0 744.370728 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341990 PEPMASS=241.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 61.9542 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341990 SCANS=20451 57.033199 61.0 59.012299 784.0 61.987 87.0 72.991302 20.0 75.007103 62.0 78.957497 438.0 82.064796 44.0 85.028 50.0 87.007301 23.0 88.038696 33.0 89.022797 999.0 96.967903 82.0 99.006897 50.0 103.9188 28.0 111.007202 63.0 124.005699 27.0 126.0541 28.0 129.017502 289.0 130.085495 292.0 133.013 30.0 133.051895 50.0 134.058899 71.0 152.993698 141.0 156.960403 118.0 168.041306 468.0 171.004898 46.0 173.007599 25.0 180.064896 26.0 180.9608 149.0 181.069 285.0 183.014404 22.0 196.992004 48.0 197.189697 26.0 197.997696 46.0 198.970993 96.0 205.033493 147.0 221.982697 77.0 222.756897 28.0 222.990799 213.0 223.041794 28.0 225.024597 49.0 240.869507 309.0 240.981506 276.0 241.003494 162.0 241.025696 65.0 241.0504 33.0 241.114502 20.0 241.143097 66.0 241.179993 229.0 241.216003 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341991 PEPMASS=463.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 266.0998 Da; putative annotation: N/A; putative formula: C10H18O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341991 SCANS=20452 59.012501 81.0 71.012398 75.0 72.991699 14.0 73.027901 15.0 83.012199 17.0 85.028198 28.0 87.007202 12.0 89.023003 99.0 91.795898 11.0 91.801201 24.0 96.968201 13.0 99.007103 13.0 101.023003 90.0 111.007301 18.0 113.022903 33.0 119.033699 31.0 121.028099 170.0 121.049202 62.0 123.007202 17.0 127.002296 19.0 136.986694 17.0 137.023193 31.0 138.030701 15.0 139.002396 26.0 153.017899 22.0 153.042007 13.0 153.054504 301.0 154.025497 11.0 166.997101 14.0 181.013397 39.0 182.020996 88.0 183.029205 38.0 196.036499 21.0 197.044601 999.0 198.047897 18.0 211.060501 24.0 224.0327 11.0 225.039505 27.0 239.055298 117.0 269.066986 11.0 281.066803 22.0 285.062012 14.0 299.076813 15.0 341.088593 18.0 463.144012 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341992 PEPMASS=357.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 164.0842 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_104:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341992 SCANS=20453 57.0336 552.0 59.012699 852.0 65.7379 188.0 69.032997 220.0 71.013199 264.0 71.049301 239.0 72.991898 964.0 73.028503 451.0 75.007599 245.0 80.963997 335.0 81.034203 196.0 83.0495 352.0 85.028198 410.0 87.007401 674.0 87.043999 268.0 95.0485 363.0 97.028397 428.0 99.008797 159.0 99.044098 279.0 101.022797 185.0 107.049004 285.0 109.064301 378.0 111.043503 479.0 113.022697 284.0 113.058296 179.0 115.0382 202.0 121.064796 416.0 123.0439 289.0 125.023697 303.0 125.059799 347.0 135.043396 224.0 135.079803 466.0 137.059601 399.0 137.095001 210.0 138.828903 169.0 139.037598 206.0 145.102203 200.0 149.058395 384.0 151.074997 354.0 161.095001 371.0 163.077896 320.0 163.111206 999.0 177.091003 214.0 178.253601 279.0 179.105499 240.0 181.085602 258.0 189.0896 510.0 189.1259 268.0 207.099792 565.0 225.1147 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341993 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 72.0219 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341993 SCANS=20454 59.0135 112.0 66.645699 21.0 71.013496 125.0 72.992798 55.0 73.028999 69.0 83.013603 22.0 85.029198 119.0 87.008301 39.0 87.826302 20.0 89.024101 999.0 89.030502 39.0 90.3731 25.0 95.013397 109.0 97.029503 48.0 99.008598 26.0 101.024399 37.0 109.065598 28.0 111.007896 25.0 111.045303 24.0 113.024002 448.0 115.039497 25.0 156.115707 22.0 175.074493 22.0 175.112701 42.0 178.282593 35.0 219.102203 26.0 293.088806 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341994 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: 2-Hydroxy-3-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:6202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341994 SCANS=20455 51.449699 75.0 55.259602 93.0 59.0131 430.0 68.7006 103.0 71.013298 190.0 78.834503 96.0 89.024101 382.0 101.0243 225.0 101.775299 93.0 109.416901 103.0 113.024101 148.0 116.564903 99.0 119.035004 144.0 123.045197 222.0 131.3508 108.0 133.1577 102.0 147.709503 100.0 161.401093 102.0 161.468399 116.0 166.388397 105.0 166.798096 119.0 167.035004 999.0 169.014008 248.0 180.660095 106.0 181.050903 107.0 209.045593 334.0 209.434296 106.0 256.132812 122.0 267.478607 125.0 268.46759 132.0 269.065796 126.0 299.592285 107.0 310.51889 107.0 323.360596 110.0 329.087585 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341995 PEPMASS=259.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 123.0683 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VeganStoolWet:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341995 SCANS=20456 96.960098 64.0 122.061401 39.0 123.068703 15.0 124.076897 43.0 134.061295 37.0 135.069397 11.0 136.076797 999.0 138.092896 20.0 150.055801 12.0 216.139999 18.0 229.0867 11.0 230.106705 20.0 259.024689 13.0 259.064789 60.0 259.119507 16.0 259.144501 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341996 PEPMASS=236.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341996 SCANS=20457 55.167301 13.0 60.1437 15.0 61.988098 265.0 63.3386 15.0 68.323502 20.0 70.029198 74.0 79.5578 14.0 84.044998 23.0 87.055801 45.0 90.343903 16.0 96.008797 167.0 101.790604 20.0 107.046303 15.0 110.946602 17.0 111.055801 67.0 112.039703 18.0 113.0354 119.0 114.019402 175.0 120.2855 16.0 129.066498 17.0 131.046097 106.0 146.548706 19.0 154.429398 16.0 155.045898 999.0 155.056396 23.0 161.335403 14.0 173.056396 913.0 173.459793 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341997 PEPMASS=425.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 84.0234 Da; putative annotation: N/A; putative formula: C3H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_10_HILICneg:scan:14299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341997 SCANS=20458 59.014 999.0 71.014603 457.0 89.024902 869.0 101.024696 940.0 131.035797 450.0 161.047302 675.0 167.696396 463.0 179.057098 716.0 221.067093 878.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341998 PEPMASS=934.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 755.4781 Da; putative annotation: N/A; putative formula: C35H69N3O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SPC-WM_n:scan:4925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341998 SCANS=20459 78.195503 179.0 89.023598 780.0 93.721001 228.0 101.023903 568.0 105.594902 194.0 106.6903 195.0 113.023598 433.0 119.034203 381.0 135.405807 219.0 143.033707 350.0 146.960602 323.0 161.045303 243.0 174.955002 485.0 179.054993 266.0 258.175201 211.0 305.041687 999.0 316.213593 244.0 476.073303 301.0 674.416016 277.0 770.947693 265.0 774.382812 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017341999 PEPMASS=1593.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1414.6688 Da; putative annotation: N/A; putative formula: C59H106N4O34) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8504:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017341999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017341999 SCANS=20460 71.0158 58.0 83.016502 57.0 85.030602 92.0 89.024597 173.0 94.920998 18.0 97.031502 43.0 99.008698 47.0 101.024597 194.0 113.024902 508.0 119.034103 230.0 125.024101 182.0 128.500793 19.0 131.034698 101.0 141.020401 23.0 143.0354 236.0 149.045502 29.0 161.044403 324.0 163.058899 50.0 179.055893 433.0 180.060898 36.0 203.054504 59.0 205.070801 21.0 221.067398 925.0 222.076706 27.0 233.062897 35.0 263.078003 44.0 281.0867 52.0 289.089386 34.0 361.129211 18.0 383.118896 124.0 399.072601 19.0 415.226807 19.0 425.130402 27.0 467.570404 31.0 753.420898 32.0 897.467224 38.0 899.460327 58.0 900.465515 34.0 915.450012 20.0 1043.516968 28.0 1061.503174 38.0 1078.522339 25.0 1223.576416 30.0 1367.606079 25.0 1385.625732 26.0 1538.026367 28.0 1547.668823 999.0 1548.679932 458.0 1549.696777 188.0 1550.725708 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342000 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 179.0529 Da; putative annotation: N/A; putative formula: C6H14NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_24:scan:14698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342000 SCANS=20461 109.962502 51.0 113.024498 237.0 113.026199 391.0 119.037003 335.0 120.041199 999.0 162.050507 566.0 189.267197 51.0 225.204193 51.0 241.108994 474.0 282.822388 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342001 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 143.0739 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342001 SCANS=20462 59.012901 236.0 59.013302 245.0 59.013802 178.0 71.011803 163.0 71.012299 471.0 71.012901 808.0 71.013496 999.0 71.014 740.0 71.014603 409.0 78.957703 248.0 78.958397 522.0 78.959099 563.0 78.959702 370.0 82.028099 163.0 82.028801 308.0 82.029503 573.0 82.030197 473.0 82.030899 238.0 88.040398 178.0 88.041199 164.0 89.023201 388.0 89.024002 651.0 89.024803 695.0 89.025497 441.0 89.026299 200.0 101.023697 165.0 101.024696 175.0 112.850998 166.0 114.053101 231.0 114.054298 480.0 114.055397 739.0 114.056602 710.0 114.0578 435.0 114.058899 179.0 119.0345 185.0 171.590607 160.0 175.006607 174.0 179.040497 180.0 179.042694 436.0 179.044998 716.0 179.047302 741.0 179.049606 481.0 179.051804 232.0 207.073898 191.0 207.076706 236.0 207.079498 210.0 320.512512 166.0 322.134888 176.0 322.140411 220.0 322.145905 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342002 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 288.1935 Da; putative annotation: N/A; putative formula: C15H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342002 SCANS=20463 50.051201 12.0 55.0182 38.0 57.033901 15.0 57.396702 11.0 57.977699 12.0 58.005402 27.0 59.013199 299.0 61.9879 37.0 66.870499 10.0 71.013397 311.0 72.992599 30.0 73.029099 73.0 83.013702 71.0 85.029099 127.0 87.008301 36.0 89.024399 88.0 92.947304 12.0 97.029297 20.0 99.008797 38.0 101.024399 266.0 111.008698 32.0 113.024803 67.0 113.585503 12.0 131.035202 83.0 149.045593 25.0 161.045593 19.0 219.764008 15.0 233.066803 17.0 272.026886 14.0 305.196808 283.0 434.079315 24.0 437.239288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342003 PEPMASS=625.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 284.1057 Da; putative annotation: N/A; putative formula: C18H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342003 SCANS=20464 59.012901 530.0 60.722198 212.0 71.012802 292.0 72.992104 746.0 73.028397 925.0 75.007698 324.0 81.0336 252.0 83.012901 399.0 85.028503 339.0 87.007797 461.0 87.044197 284.0 88.013702 213.0 92.188301 198.0 95.048897 293.0 97.028603 421.0 99.007797 543.0 101.023499 503.0 109.1091 196.0 111.007896 341.0 111.044296 451.0 113.059502 302.0 115.038902 237.0 115.9198 560.0 116.235001 205.0 116.927696 999.0 121.064598 349.0 123.043999 409.0 125.023499 258.0 141.055801 330.0 141.528 231.0 147.947205 205.0 151.038696 255.0 151.074799 272.0 153.055099 422.0 157.050293 262.0 160.841507 462.0 175.110901 221.0 179.071899 234.0 179.548599 205.0 215.103699 253.0 221.081207 234.0 225.955597 357.0 257.118011 323.0 264.059601 227.0 301.107788 237.0 382.930511 213.0 625.254578 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342004 PEPMASS=355.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 141.9988 Da; putative annotation: N/A; putative formula: H-2N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC03_Hilic_neg:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342004 SCANS=20465 61.984402 69.0 61.989101 346.0 79.954803 275.0 113.0718 140.0 126.068802 246.0 153.066803 244.0 154.9422 55.0 154.949707 219.0 156.944199 165.0 166.054504 509.0 167.0569 227.0 169.131302 999.0 170.085297 57.0 170.098007 343.0 213.124695 417.0 218.892303 195.0 238.895798 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342005 PEPMASS=523.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 180.0461 Da; putative annotation: N/A; putative formula: C6H12O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097071_n:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342005 SCANS=20466 50.9869 173.0 57.1376 201.0 59.012402 526.0 63.281898 201.0 71.012497 553.0 79.0037 207.0 85.805603 244.0 89.022903 999.0 99.007103 265.0 101.023003 226.0 125.023102 427.0 126.640503 233.0 145.665604 215.0 168.041702 250.0 220.466202 238.0 269.018005 836.0 288.156494 285.0 293.089386 524.0 331.118011 547.0 343.118805 685.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342006 PEPMASS=446.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 264.2458 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342006 SCANS=20467 50.082699 15.0 54.5326 11.0 55.018398 14.0 57.277199 12.0 70.658501 13.0 72.256302 15.0 76.906303 12.0 91.055099 53.0 107.017197 27.0 107.588402 14.0 111.8601 15.0 133.418198 17.0 139.112701 15.0 141.128693 73.0 147.045303 270.0 148.048401 40.0 149.060898 36.0 151.039703 15.0 155.947998 16.0 156.069702 15.0 157.342194 14.0 157.828003 17.0 164.071793 999.0 165.075104 111.0 166.123703 41.0 175.112595 13.0 175.203598 14.0 175.362198 14.0 175.866806 18.0 197.264206 17.0 213.561401 16.0 225.007706 141.0 226.009705 14.0 231.144806 14.0 242.793304 19.0 262.835205 13.0 272.753693 13.0 278.248901 77.0 278.610687 18.0 279.252594 25.0 280.265015 27.0 281.268188 17.0 296.259796 21.0 298.275299 33.0 298.856598 14.0 307.641113 18.0 314.367188 14.0 357.733307 17.0 446.327209 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342007 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 104.0632 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342007 SCANS=20468 57.033699 253.0 59.012798 791.0 69.0336 194.0 71.012901 391.0 72.992104 854.0 73.028397 798.0 75.007599 582.0 81.033699 165.0 83.012802 225.0 85.028503 570.0 87.007797 590.0 87.044403 212.0 89.0233 261.0 95.049103 193.0 97.028503 369.0 99.007896 235.0 99.044403 333.0 101.023399 337.0 107.049301 290.0 109.028603 275.0 109.065002 242.0 111.044296 405.0 113.023598 434.0 113.0597 190.0 115.039001 293.0 121.064903 200.0 123.044601 333.0 123.081299 233.0 125.023804 217.0 125.059998 194.0 127.039398 320.0 129.018906 195.0 131.035095 171.0 135.044693 161.0 135.080597 194.0 137.060104 406.0 139.038895 234.0 139.075806 207.0 141.054794 241.0 143.035294 171.0 149.060303 227.0 149.095795 160.0 151.076096 157.0 153.054901 162.0 161.059494 197.0 179.070602 158.0 181.086304 216.0 220.773499 574.0 409.153015 273.0 445.165192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342008 PEPMASS=853.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.3106 Da; putative annotation: N/A; putative formula: C42H48N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342008 SCANS=20469 55.017502 152.0 58.0047 79.0 59.012501 248.0 69.033096 73.0 69.263 97.0 71.012497 880.0 72.991898 72.0 73.028198 469.0 79.0177 192.0 83.012497 556.0 85.028198 483.0 89.023102 999.0 95.012497 172.0 97.028198 357.0 99.0075 786.0 101.023102 597.0 109.028397 110.0 113.023201 956.0 115.038803 248.0 116.9272 184.0 117.054604 69.0 124.0158 109.0 125.0233 485.0 139.038605 133.0 141.054199 67.0 142.026093 101.0 143.034195 317.0 157.049698 235.0 161.0448 399.0 175.060303 319.0 201.076508 74.0 219.087601 204.0 235.0811 92.0 249.096893 95.0 481.194 69.0 495.202393 60.0 539.235474 89.0 557.244812 64.0 599.25 66.0 617.263428 83.0 631.2771 89.0 673.289612 110.0 687.3078 96.0 715.306519 350.0 729.317383 396.0 747.321594 169.0 775.327393 298.0 789.338013 56.0 807.348022 504.0 853.355713 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342009 PEPMASS=443.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 244.0786 Da; putative annotation: N/A; putative formula: C12H12N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S2_W1:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342009 SCANS=20470 55.020302 13.0 59.013901 13.0 99.0467 24.0 111.009804 10.0 113.060799 30.0 125.0252 82.0 127.0401 38.0 137.059998 17.0 139.039597 86.0 155.035202 16.0 155.067902 17.0 157.050705 22.0 181.050598 79.0 199.061096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342010 PEPMASS=433.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 251.0498 Da; putative annotation: N/A; putative formula: C15H10NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:3552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342010 SCANS=20471 72.007698 17.0 135.029205 26.0 137.033798 13.0 147.043198 100.0 164.069794 999.0 165.073196 25.0 246.073196 106.0 267.071808 47.0 268.076904 17.0 351.13031 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342011 PEPMASS=753.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 358.1268 Da; putative annotation: N/A; putative formula: C19H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3295:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342011 SCANS=20472 191.028503 15.0 195.066299 15.0 204.041901 38.0 219.101196 17.0 247.094894 156.0 257.087311 24.0 275.091797 655.0 287.086212 23.0 305.105286 15.0 393.732788 24.0 395.13559 999.0 396.143707 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342012 PEPMASS=693.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 190.0111 Da; putative annotation: N/A; putative formula: C6H6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342012 SCANS=20473 59.013599 341.0 71.013702 132.0 73.029198 27.0 89.0243 989.0 89.028801 17.0 97.029297 33.0 99.008598 40.0 101.0243 67.0 117.011002 43.0 117.019302 999.0 135.0298 138.0 143.035202 27.0 144.981003 96.0 146.228607 27.0 161.009201 196.0 161.045502 149.0 179.056396 78.0 187.109299 49.0 189.003799 287.0 215.324402 26.0 221.066803 33.0 284.843994 27.0 383.120789 41.0 387.468201 27.0 454.749908 27.0 562.401917 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342013 PEPMASS=379.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 142.0789 Da; putative annotation: N/A; putative formula: C11H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342013 SCANS=20474 51.438499 233.0 57.033501 665.0 59.012798 999.0 71.012604 329.0 72.992104 414.0 73.028801 391.0 83.048698 251.0 85.028603 458.0 87.008202 518.0 97.028397 289.0 109.064102 258.0 111.044701 303.0 125.059502 255.0 147.081406 253.0 149.0961 283.0 159.079895 278.0 163.076004 291.0 175.112503 283.0 201.129395 363.0 219.104004 292.0 229.161194 324.0 273.14801 350.0 291.155701 282.0 335.140991 446.0 379.139709 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342014 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 324.1059 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_45:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342014 SCANS=20475 119.038803 530.0 143.038605 339.0 161.038803 244.0 161.0448 305.0 161.046799 999.0 161.050903 308.0 179.053497 183.0 179.059906 148.0 179.059906 244.0 198.439301 38.0 280.893707 95.0 281.09079 255.0 341.084686 365.0 341.093506 298.0 341.108185 384.0 341.108185 484.0 342.1185 191.0 382.90979 138.0 383.121307 252.0 383.12439 45.0 383.12439 439.0 383.130615 282.0 383.373291 183.0 384.114105 282.0 384.1297 286.0 387.037811 43.0 425.126007 317.0 425.129303 351.0 425.132507 107.0 443.136108 422.0 492.098511 198.0 493.936707 38.0 503.165009 191.0 509.095612 252.0 515.281128 339.0 515.501099 95.0 545.142273 248.0 545.157227 271.0 545.157227 282.0 545.171997 81.0 545.171997 126.0 545.171997 210.0 545.171997 336.0 545.171997 351.0 545.179382 229.0 546.170471 343.0 546.177917 43.0 587.182922 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342015 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DIHYDROXYMANDELIC ACID (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342015 SCANS=20476 103.850502 14.0 137.023407 83.0 139.038895 999.0 140.042603 28.0 148.743195 21.0 148.754395 30.0 159.028595 34.0 163.038895 105.0 165.018097 861.0 166.021393 26.0 173.537003 158.0 183.028595 271.0 193.049698 29.0 207.0289 139.0 238.3134 25.0 280.981995 29.0 327.071014 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342016 PEPMASS=463.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342016 SCANS=20477 60.221401 17.0 64.539398 15.0 70.144897 15.0 101.336899 17.0 138.433899 23.0 139.993698 22.0 140.076096 16.0 146.938095 18.0 163.392197 19.0 165.534607 20.0 190.927704 21.0 204.041794 25.0 247.097107 166.0 275.092499 999.0 300.028107 42.0 301.0354 342.0 304.484711 20.0 305.102997 40.0 395.134308 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342017 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384669-01![7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 2.3293 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S086:scan:23603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342017 SCANS=20478 144.104904 127.0 167.1073 273.0 300.144104 122.0 311.153992 278.0 311.258209 187.0 315.170013 251.0 331.184113 257.0 353.234497 890.0 354.230011 67.0 356.197113 200.0 357.138306 267.0 357.169586 999.0 357.259613 233.0 359.163391 399.0 359.186401 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342018 PEPMASS=488.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 295.1575 Da; putative annotation: N/A; putative formula: C19H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:6038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342018 SCANS=20479 57.225201 97.0 59.012402 469.0 62.645 106.0 70.602997 112.0 71.012299 271.0 71.6922 114.0 75.007301 148.0 85.027901 476.0 89.023102 141.0 91.807404 126.0 99.007401 254.0 113.023201 353.0 181.517303 125.0 259.680389 129.0 296.129303 232.0 297.136597 999.0 312.160706 261.0 328.464294 139.0 352.699097 137.0 368.145996 129.0 488.190796 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342019 PEPMASS=1065.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 562.1227 Da; putative annotation: N/A; putative formula: C21H30N4O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:13927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342019 SCANS=20480 77.455299 52.0 87.008904 65.0 87.181999 50.0 89.025101 92.0 101.024803 63.0 126.2817 48.0 128.973297 58.0 161.045898 67.0 179.056702 171.0 221.067307 183.0 279.026489 146.0 349.291992 53.0 366.448212 49.0 393.169891 47.0 413.67981 50.0 503.158203 124.0 561.119629 999.0 655.613708 47.0 978.742188 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342020 PEPMASS=891.741 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:3 (delta mass: 332.2681 Da; putative annotation: N/A; putative formula: C17H36N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_E_Hilic_Neg:scan:3555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342020 SCANS=20481 98.007202 34.0 109.911301 32.0 110.111 35.0 111.188202 44.0 126.289902 43.0 139.144501 42.0 150.791595 45.0 153.0746 51.0 155.085602 52.0 156.704193 45.0 165.477905 47.0 173.400604 246.0 173.410004 421.0 196.724701 45.0 210.584305 60.0 232.2659 51.0 246.112396 53.0 277.216705 78.0 279.231415 999.0 281.247101 93.0 297.242004 120.0 535.351379 54.0 559.470886 624.0 597.491577 76.0 619.893921 77.0 891.729126 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342021 PEPMASS=861.556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 602.5336 Da; putative annotation: N/A; putative formula: C30H62N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_6_NEG_C18:scan:11434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342021 SCANS=20482 78.9589 482.0 96.969597 141.0 110.985603 21.0 114.740799 15.0 131.997192 15.0 134.985703 21.0 152.996094 369.0 154.0 20.0 155.001007 20.0 178.291199 19.0 218.744598 14.0 223.002594 162.0 225.199707 13.0 240.991302 13.0 241.013306 692.0 241.041397 25.0 242.016907 69.0 243.017395 34.0 259.024109 61.0 279.234711 249.0 280.23819 162.0 281.25 792.0 282.253906 89.0 283.266113 999.0 284.269287 196.0 284.30069 26.0 285.273895 65.0 297.0401 65.0 315.050812 43.0 335.686707 17.0 417.246613 18.0 419.259888 125.0 579.30542 19.0 581.312073 39.0 582.31897 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342022 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:5529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342022 SCANS=20483 50.374298 74.0 53.300999 82.0 54.330002 71.0 56.599602 70.0 59.0131 133.0 71.013298 395.0 85.029198 216.0 85.488197 78.0 89.024101 229.0 101.024101 253.0 105.794197 118.0 113.024498 277.0 118.731903 92.0 119.034897 116.0 131.034805 212.0 161.0457 424.0 193.262894 86.0 319.80069 103.0 341.797485 101.0 355.909485 103.0 375.830688 92.0 383.11911 960.0 407.407898 112.0 443.1409 121.0 503.163086 999.0 539.138916 665.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342023 PEPMASS=342.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 160.9288 Da; putative annotation: N/A; putative formula: C2N3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC31:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342023 SCANS=20484 59.012199 58.0 71.012299 101.0 73.028 71.0 85.028 67.0 85.928398 14.0 89.022697 23.0 91.904503 19.0 97.027901 27.0 101.016998 10.0 101.023102 161.0 101.923599 56.0 102.931396 36.0 113.022797 29.0 115.038498 15.0 127.038696 10.0 131.034103 13.0 156.9664 25.0 161.044403 12.0 162.838501 31.0 163.060394 318.0 224.979904 22.0 225.989197 27.0 243.999496 26.0 254.021103 49.0 272.03479 10.0 297.135315 999.0 298.010986 133.0 342.00061 340.0 342.042297 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342024 PEPMASS=243.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 67.9977 Da; putative annotation: N/A; putative formula: C2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096872_n:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342024 SCANS=20485 54.837101 25.0 59.012299 48.0 60.8097 24.0 64.287003 25.0 71.048698 45.0 74.951202 24.0 82.515404 29.0 83.211098 22.0 92.7519 25.0 92.829903 28.0 93.4189 24.0 99.043198 33.0 109.064301 31.0 111.044197 34.0 113.022903 87.0 123.042099 28.0 125.059502 34.0 127.273003 25.0 129.090195 30.0 137.059692 53.0 146.960205 62.0 157.086594 51.0 159.181198 27.0 174.9561 40.0 175.096603 999.0 230.529694 26.0 243.051498 87.0 243.087494 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342025 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098349_n:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342025 SCANS=20486 52.105301 98.0 56.0382 103.0 56.357101 112.0 59.012299 195.0 62.631001 116.0 71.012299 513.0 72.9916 542.0 73.028099 348.0 75.007401 303.0 78.957298 150.0 83.012398 167.0 85.028 389.0 87.0075 220.0 89.023201 219.0 96.958801 999.0 97.028099 356.0 101.023003 332.0 105.9086 126.0 107.605499 120.0 109.028 153.0 111.007202 155.0 111.018501 181.0 111.0439 275.0 113.023102 379.0 115.039101 139.0 115.704102 129.0 125.023003 302.0 127.039299 271.0 129.018005 350.0 139.001495 157.0 139.039398 158.0 141.017899 154.0 143.034195 237.0 146.960007 320.0 159.029007 299.0 169.011993 228.0 174.955704 607.0 185.008804 126.0 185.044601 296.0 201.039307 356.0 305.055115 268.0 305.089203 752.0 305.120697 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342026 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 202.1 Da; putative annotation: N/A; putative formula: C6H14N6S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S74_neg_1:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342026 SCANS=20487 57.033798 345.0 59.012798 956.0 71.0131 402.0 72.992302 439.0 73.028603 308.0 79.956497 316.0 80.964302 674.0 85.028603 633.0 87.007896 698.0 96.959099 999.0 97.028702 370.0 99.044197 500.0 107.049599 283.0 109.065598 367.0 111.044296 985.0 113.023697 388.0 121.065102 455.0 123.044502 654.0 123.081299 310.0 125.060204 454.0 126.904999 297.0 135.044296 309.0 137.059601 728.0 138.055496 308.0 139.039398 365.0 139.076004 369.0 149.060196 404.0 151.076096 308.0 163.076401 367.0 165.054596 285.0 175.077194 400.0 179.071594 415.0 189.092407 454.0 191.107605 306.0 203.1073 369.0 205.087494 415.0 215.108398 447.0 217.123398 292.0 219.103104 357.0 241.123901 500.0 259.135406 708.0 275.130005 404.0 277.145508 319.0 285.114594 429.0 285.149902 341.0 303.124908 699.0 303.161102 347.0 319.15799 282.0 321.097595 363.0 321.135406 711.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342027 PEPMASS=970.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 791.6588 Da; putative annotation: N/A; putative formula: C55H85NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342027 SCANS=20488 85.028297 166.0 87.0075 74.0 89.023399 943.0 92.806999 67.0 95.012703 147.0 97.028297 85.0 100.932602 379.0 101.023399 999.0 101.5867 60.0 113.023201 791.0 115.919502 392.0 118.008301 57.0 119.0336 287.0 131.033493 85.0 143.0336 211.0 158.975403 313.0 161.044601 237.0 179.053497 133.0 182.199097 59.0 212.297806 554.0 242.838593 65.0 305.052185 127.0 327.713898 66.0 365.340912 97.0 390.372498 99.0 646.615173 297.0 688.089722 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342028 PEPMASS=586.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 393.1462 Da; putative annotation: N/A; putative formula: C20H31NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342028 SCANS=20489 59.013599 167.0 63.3438 62.0 71.013802 315.0 72.992798 104.0 75.008301 77.0 79.957703 73.0 85.029999 379.0 94.749397 77.0 106.296204 73.0 113.025101 128.0 145.062805 130.0 158.0383 381.0 169.066895 999.0 170.071106 109.0 193.036102 289.0 281.1362 68.0 300.061188 101.0 497.045502 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342029 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 240.1722 Da; putative annotation: N/A; putative formula: C14H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:7329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342029 SCANS=20490 57.033199 165.0 57.706501 181.0 58.765099 176.0 59.012402 659.0 70.297401 166.0 71.012299 403.0 72.9916 227.0 75.007401 313.0 82.252403 185.0 85.028099 623.0 85.257103 169.0 92.656403 195.0 99.007599 252.0 113.022797 876.0 168.988693 227.0 195.175293 999.0 239.880997 196.0 257.177185 862.0 257.210693 204.0 316.712891 191.0 430.432098 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342030 PEPMASS=659.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 466.1343 Da; putative annotation: N/A; putative formula: C30H27O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342030 SCANS=20491 51.3596 132.0 52.2705 135.0 59.013 223.0 60.776402 132.0 69.807701 132.0 71.013199 236.0 72.992203 191.0 84.391602 131.0 85.028503 202.0 87.007698 226.0 88.8339 118.0 89.023399 189.0 96.959099 235.0 103.939697 154.0 113.023903 632.0 115.002403 193.0 125.131699 152.0 129.018799 190.0 145.672501 128.0 150.973495 123.0 185.009094 198.0 193.035202 783.0 217.611893 291.0 217.625702 686.0 303.347992 126.0 303.36499 999.0 554.616028 150.0 607.090515 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342031 PEPMASS=300.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 137.1585 Da; putative annotation: N/A; putative formula: C10H19NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342031 SCANS=20492 74.0308 566.0 82.0681 677.0 93.034897 747.0 96.026299 234.0 105.037598 123.0 117.032898 969.0 124.017502 999.0 138.079605 141.0 139.042801 987.0 143.117996 678.0 148.0177 909.0 149.993698 146.0 150.998398 73.0 163.039093 840.0 181.051407 563.0 192.002502 414.0 195.148605 459.0 199.115494 84.0 257.20459 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342032 PEPMASS=236.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 57.021 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342032 SCANS=20493 70.0298 19.0 71.013901 38.0 72.017303 19.0 72.045601 20.0 73.029602 55.0 74.025002 469.0 74.033096 31.0 84.045998 18.0 85.030098 20.0 88.049202 33.0 98.025497 67.0 98.061996 11.0 99.009697 83.0 99.045998 18.0 100.013199 52.0 100.0495 32.0 101.025398 566.0 102.028702 518.0 111.046501 21.0 112.049797 60.0 113.025703 39.0 114.028801 50.0 115.041298 11.0 116.0364 732.0 126.056 35.0 131.035294 176.0 132.038696 282.0 140.0354 59.0 145.014008 613.0 146.017395 999.0 156.037903 11.0 174.046494 10.0 236.049301 119.0 236.076996 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342033 PEPMASS=521.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342033 SCANS=20494 57.434299 39.0 59.0126 132.0 61.9869 72.0 65.446198 33.0 71.012497 193.0 73.027802 28.0 75.132301 38.0 83.012199 32.0 85.028 64.0 89.023003 150.0 99.007103 33.0 101.022903 187.0 109.028 84.0 111.007301 35.0 113.023201 81.0 119.032997 51.0 121.028099 116.0 135.0439 80.0 137.022903 33.0 137.994095 29.0 149.022995 34.0 150.031097 108.0 151.038803 258.0 153.054504 255.0 161.023499 72.0 161.044907 35.0 161.059494 42.0 165.053299 35.0 179.033493 48.0 181.013199 40.0 182.020996 98.0 183.028 30.0 193.050705 30.0 196.037003 98.0 197.044601 999.0 197.062897 40.0 211.060898 127.0 224.032196 98.0 229.706207 33.0 239.055496 684.0 239.079895 39.0 240.061203 32.0 255.065308 191.0 269.066711 78.0 271.097504 40.0 284.053101 35.0 297.076904 32.0 299.077515 189.0 359.077209 46.0 401.10849 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342034 PEPMASS=294.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam A (delta mass: 29.9434 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_21:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342034 SCANS=20495 184.029099 26.0 205.792603 40.0 208.0233 120.0 221.737198 161.0 225.916794 82.0 230.198395 629.0 232.200394 59.0 234.549103 29.0 237.000793 113.0 238.115997 56.0 245.880707 49.0 249.286194 39.0 250.030807 999.0 250.910904 180.0 259.382385 38.0 263.323212 105.0 264.069611 840.0 265.033112 707.0 266.214905 38.0 276.206299 53.0 276.881012 36.0 278.078705 145.0 278.992798 510.0 280.54071 43.0 294.107605 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342035 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 174.0528 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run169:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342035 SCANS=20496 71.013802 87.0 73.029503 14.0 85.029602 12.0 89.024399 256.0 101.024498 94.0 113.024498 102.0 117.019402 43.0 119.035103 165.0 127.0401 35.0 131.035004 23.0 143.035095 64.0 145.050903 13.0 149.0457 26.0 161.0457 136.0 173.045395 23.0 173.501297 27.0 179.049194 15.0 179.056198 999.0 202.078796 235.0 225.062103 13.0 277.092499 13.0 289.092987 147.0 307.103607 241.0 353.066803 28.0 353.108887 650.0 353.146698 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342036 PEPMASS=420.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 82.9289 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301370_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_Blank_Neg:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342036 SCANS=20497 59.009499 33.0 59.012798 999.0 80.951599 20.0 99.924797 474.0 100.932701 40.0 115.9198 309.0 116.927597 330.0 119.976601 22.0 141.936096 32.0 142.943405 47.0 155.950195 22.0 157.966904 32.0 158.938705 65.0 161.961502 36.0 174.933594 27.0 183.982697 25.0 199.977707 167.0 201.957703 75.0 203.972504 58.0 213.994003 65.0 223.441803 33.0 232.0047 206.0 256.004486 33.0 274.014587 187.0 316.025085 32.0 349.082092 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342037 PEPMASS=497.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 318.1263 Da; putative annotation: N/A; putative formula: C14H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342037 SCANS=20498 56.799599 115.0 57.033001 146.0 59.012402 796.0 60.444901 110.0 71.012299 502.0 78.957603 122.0 83.012497 157.0 85.027901 315.0 89.023201 639.0 90.481598 126.0 91.478798 130.0 95.048599 142.0 96.958603 161.0 97.028198 195.0 99.007401 154.0 99.043999 203.0 101.023201 610.0 113.0233 329.0 115.038696 280.0 119.033699 170.0 123.043602 249.0 135.043793 126.0 143.034103 158.0 149.059998 177.0 150.714493 127.0 153.054993 191.0 161.045395 304.0 201.326294 137.0 205.051102 192.0 209.079407 710.0 213.513 144.0 219.104507 146.0 228.488403 138.0 235.224304 145.0 243.054596 236.0 247.094894 146.0 271.0495 162.0 299.041687 128.0 315.144501 131.0 319.176605 659.0 400.908508 182.0 416.123413 190.0 419.150787 636.0 449.154907 171.0 451.217712 999.0 480.616913 170.0 497.228088 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342038 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of GLUCURONIC ACID (delta mass: 150.0317 Da; putative annotation: ""2,4,6-Trihydroxyacetophenone""; putative formula: C8H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342038 SCANS=20499 50.9594 32.0 52.528 36.0 57.033001 42.0 59.012501 303.0 71.012497 264.0 71.061501 39.0 72.991798 71.0 75.007301 148.0 85.028099 372.0 87.007103 68.0 88.4496 42.0 89.023003 59.0 95.012497 87.0 99.007202 106.0 113.023102 224.0 113.9123 44.0 117.017998 58.0 117.736298 44.0 123.043701 492.0 124.748001 42.0 129.018005 57.0 149.059601 578.0 162.423401 45.0 165.041306 51.0 167.033905 999.0 167.070206 369.0 195.5065 44.0 263.092499 98.0 293.06839 52.0 343.104095 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342039 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 108.0575 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_F11:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342039 SCANS=20500 53.517101 181.0 54.0196 191.0 59.013302 999.0 64.222702 191.0 71.013603 407.0 73.028603 210.0 77.446297 207.0 83.014198 403.0 85.029198 303.0 87.956001 213.0 99.044899 274.0 123.804703 207.0 125.060699 276.0 125.4683 224.0 151.972107 205.0 157.087494 571.0 160.572601 267.0 197.083298 249.0 215.1306 299.0 238.9216 228.0 241.1082 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342040 PEPMASS=937.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 776.449 Da; putative annotation: Rubelloside A; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342040 SCANS=20501 66.903397 336.0 71.0131 681.0 76.508904 418.0 78.917999 402.0 85.027901 356.0 89.023499 999.0 90.280098 393.0 101.023399 758.0 113.023697 851.0 126.111099 350.0 142.026505 398.0 161.044998 673.0 296.033295 503.0 303.133209 642.0 306.701508 358.0 317.992493 398.0 346.921387 406.0 349.847504 421.0 408.950012 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342041 PEPMASS=313.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 117.969 Da; putative annotation: N/A; putative formula: C6H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:3733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342041 SCANS=20502 71.013496 91.0 71.014099 78.0 72.992699 113.0 72.993301 112.0 75.007103 144.0 75.007698 308.0 75.0084 486.0 75.009003 510.0 75.009598 337.0 75.010201 166.0 76.968803 143.0 76.969498 242.0 76.9701 302.0 76.970703 224.0 76.971397 126.0 85.029297 85.0 87.007004 146.0 87.007797 308.0 87.008499 483.0 87.0093 499.0 87.010101 327.0 87.010803 161.0 94.979797 133.0 94.980698 189.0 94.981598 164.0 94.982399 99.0 135.025497 122.0 135.026993 405.0 135.028503 728.0 135.029999 999.0 135.031494 830.0 135.033005 498.0 135.0345 192.0 137.025604 84.0 176.982101 103.0 176.984299 177.0 176.986496 216.0 176.9888 160.0 176.990997 91.0 177.035995 151.0 177.038193 278.0 177.040405 392.0 177.042694 337.0 177.044907 204.0 177.047104 83.0 295.002197 88.0 295.006989 178.0 295.01181 270.0 295.016602 261.0 295.021393 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342042 PEPMASS=632.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 463.2292 Da; putative annotation: N/A; putative formula: C19H29N9O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_27:scan:31131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342042 SCANS=20503 151.039993 449.0 447.270294 340.0 448.305786 273.0 541.276428 314.0 568.266602 292.0 584.941772 165.0 586.275879 333.0 586.275879 569.0 586.279785 45.0 586.279785 292.0 586.279785 999.0 586.337524 378.0 586.614502 94.0 587.549988 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342043 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342043 SCANS=20504 59.012699 551.0 60.815701 134.0 69.0336 387.0 71.012802 544.0 73.028297 176.0 77.442497 144.0 84.008598 160.0 85.028603 247.0 87.007698 161.0 89.0233 999.0 92.2379 119.0 95.960999 125.0 97.028297 968.0 100.484001 132.0 101.023102 327.0 101.716202 168.0 112.472603 138.0 113.023598 213.0 113.035202 144.0 128.034393 818.0 129.018204 435.0 129.037598 721.0 137.975906 136.0 141.019104 366.0 201.058701 646.0 245.078003 263.0 261.06189 238.0 273.061188 147.0 291.065399 231.0 291.092896 593.0 291.129211 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342044 PEPMASS=423.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 164.1033 Da; putative annotation: N/A; putative formula: C11H16O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342044 SCANS=20505 59.012798 54.0 73.488297 63.0 78.954102 51.0 78.958099 642.0 80.961998 58.0 96.959198 351.0 96.968597 700.0 98.023697 85.0 113.0345 97.0 128.034302 868.0 132.028793 106.0 145.062103 56.0 146.045105 377.0 149.972397 57.0 152.995697 78.0 171.005707 624.0 197.054901 63.0 222.352005 72.0 226.034805 203.0 243.062103 451.0 259.022797 350.0 261.073608 89.0 315.083496 239.0 325.009308 999.0 423.087494 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342045 PEPMASS=518.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 357.1147 Da; putative annotation: N/A; putative formula: C18H19N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342045 SCANS=20506 59.0131 139.0 59.013401 211.0 59.013599 207.0 59.013802 134.0 71.012901 277.0 71.013199 601.0 71.013496 951.0 71.013802 999.0 71.014099 660.0 71.014297 331.0 71.014603 89.0 73.029297 91.0 85.028603 108.0 85.0289 258.0 85.029297 420.0 85.029701 468.0 85.030098 321.0 85.030403 166.0 87.008698 86.0 89.023499 119.0 89.023903 260.0 89.0243 410.0 89.024696 404.0 89.025101 253.0 89.025497 111.0 95.013199 100.0 95.013603 164.0 95.014099 178.0 95.014503 122.0 101.023399 141.0 101.023804 257.0 101.0243 354.0 101.024803 295.0 101.025299 176.0 113.022697 108.0 113.0233 340.0 113.023903 588.0 113.024498 761.0 113.025002 585.0 113.025597 338.0 113.026199 109.0 161.043793 130.0 161.0448 242.0 161.0457 337.0 161.046707 283.0 161.047699 165.0 179.054703 128.0 179.055801 219.0 179.0569 249.0 179.058105 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342046 PEPMASS=595.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 336.2668 Da; putative annotation: N/A; putative formula: C21H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:8847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342046 SCANS=20507 52.212502 14.0 52.743599 15.0 55.395599 13.0 61.988098 47.0 64.153 16.0 66.1436 20.0 66.146599 35.0 69.459198 52.0 69.463402 38.0 78.959 886.0 78.963699 36.0 96.969498 187.0 120.691803 15.0 134.866898 16.0 139.738007 14.0 150.980499 17.0 152.995804 991.0 153.998795 32.0 171.007202 34.0 190.557098 20.0 199.1017 14.0 216.919205 15.0 219.043594 18.0 223.001205 29.0 241.011795 333.0 242.014694 20.0 259.023193 18.0 261.161499 17.0 266.325287 16.0 279.232391 634.0 280.235413 117.0 315.048187 133.0 415.224915 64.0 416.230591 30.0 433.235291 64.0 595.187378 20.0 595.28833 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342047 PEPMASS=302.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Zilpaterol (delta mass: 42.0221 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342047 SCANS=20508 63.059502 12.0 65.397499 14.0 66.540604 11.0 71.746803 12.0 83.060501 14.0 111.019096 104.0 111.055801 19.0 128.082108 55.0 131.049301 27.0 146.060806 55.0 148.076004 36.0 152.046295 47.0 156.077606 37.0 167.069397 75.0 168.063095 13.0 168.077805 52.0 169.085205 50.0 177.1595 14.0 188.108093 63.0 200.107697 45.0 211.1073 42.0 215.118805 56.0 217.134903 50.0 228.766998 12.0 232.687698 12.0 242.130005 76.0 243.113907 42.0 260.140686 999.0 285.137085 26.0 302.161987 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342048 PEPMASS=143.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 54.0096 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:10617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342048 SCANS=20509 52.017899 45.0 57.033199 63.0 66.0336 93.0 68.049202 105.0 68.996498 37.0 69.033203 63.0 71.012497 206.0 73.010201 55.0 74.988899 38.0 74.992798 110.0 75.0075 78.0 75.025902 81.0 79.9562 45.0 81.033401 62.0 82.952797 284.0 83.012604 98.0 83.049004 109.0 84.949799 247.0 85.028198 171.0 85.999702 38.0 87.007401 41.0 89.008202 101.0 89.041496 999.0 90.041 72.0 90.045502 36.0 93.000099 53.0 95.012604 76.0 97.028198 81.0 99.043701 34.0 99.080002 37.0 101.059402 73.0 102.987396 269.0 111.007599 67.0 113.023201 534.0 113.030701 37.0 114.026901 39.0 114.036697 56.0 114.919296 63.0 117.003098 123.0 125.023399 74.0 128.899796 107.0 129.018005 78.0 141.018402 144.0 141.044601 165.0 142.0495 41.0 142.068405 200.0 143.023804 51.0 143.033905 270.0 143.070496 57.0 143.106903 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342049 PEPMASS=283.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_102:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342049 SCANS=20510 57.033699 903.0 59.012699 999.0 69.034401 470.0 73.028801 346.0 83.0494 277.0 95.049301 580.0 96.959 549.0 105.069199 294.0 109.064903 348.0 111.043297 298.0 121.065598 492.0 123.042999 406.0 123.0802 514.0 125.060402 340.0 133.064804 320.0 133.100906 476.0 135.080597 902.0 137.061401 289.0 147.081299 442.0 149.096298 541.0 151.074005 458.0 151.111893 914.0 177.090897 882.0 177.122803 292.0 195.102295 697.0 213.766296 279.0 283.121185 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342050 PEPMASS=391.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 162.0802 Da; putative annotation: N/A; putative formula: C7H15O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342050 SCANS=20511 78.959999 131.0 96.9692 96.0 111.0037 138.0 168.995407 43.0 211.001801 555.0 229.007507 433.0 241.014603 64.0 259.019897 79.0 391.0625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342051 PEPMASS=334.883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 115.9541 Da; putative annotation: N/A; putative formula: C3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_24_HILICneg:scan:8503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342051 SCANS=20512 77.739799 83.0 117.967003 69.0 125.873398 999.0 160.842499 570.0 174.949997 223.0 190.656906 71.0 218.9384 238.0 262.928986 326.0 274.224304 80.0 298.905212 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342052 PEPMASS=165.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cinnamic acid (delta mass: 18.0332 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:4964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342052 SCANS=20513 77.040802 11.0 91.055702 101.0 100.720901 11.0 101.040199 938.0 102.729698 11.0 103.054703 418.0 116.663597 16.0 117.034897 999.0 118.675499 19.0 119.049599 671.0 146.576599 13.0 147.043594 311.0 165.052704 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342053 PEPMASS=280.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydrexidine (delta mass: 14.1626 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech1-neg:scan:4215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342053 SCANS=20514 236.370102 12.0 237.214706 20.0 250.145493 14.0 251.659897 181.0 252.947098 25.0 259.552704 35.0 260.257599 15.0 263.267792 19.0 263.943115 11.0 266.111511 999.0 266.844513 107.0 269.415985 29.0 271.680511 20.0 272.478088 26.0 280.246399 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342054 PEPMASS=491.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:3787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342054 SCANS=20515 197.000397 35.0 201.054993 20.0 216.078598 26.0 252.055496 11.0 387.216003 12.0 423.194397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342055 PEPMASS=790.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 596.9646 Da; putative annotation: N/A; putative formula: C25H15N3O5S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342055 SCANS=20516 71.012398 332.0 72.9916 270.0 73.028 83.0 75.007301 236.0 79.955902 553.0 80.963699 100.0 85.028 581.0 87.007202 110.0 89.023003 127.0 95.012398 121.0 96.958603 424.0 99.007401 116.0 103.002197 90.0 113.023003 999.0 114.026398 54.0 115.002098 71.0 133.013 131.0 135.043793 84.0 148.051697 364.0 151.002899 51.0 151.038803 51.0 163.075394 533.0 164.079102 65.0 175.023895 211.0 179.070404 61.0 193.034698 94.0 205.122803 54.0 215.0009 162.0 231.098602 77.0 243.033096 752.0 244.035995 77.0 245.079407 83.0 257.079407 253.0 259.027588 63.0 271.060699 62.0 271.096008 87.0 305.100891 58.0 329.068604 370.0 330.074097 51.0 345.155609 121.0 351.051697 256.0 355.157898 80.0 385.168304 518.0 386.1716 130.0 397.152191 58.0 433.112 128.0 435.087585 77.0 447.127289 77.0 481.132507 62.0 539.248474 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342056 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.9595 Da; putative annotation: N/A; putative formula: C2H7NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:4771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342056 SCANS=20517 57.033199 94.0 59.012501 586.0 61.987 384.0 71.012398 613.0 72.9916 365.0 75.007301 246.0 85.028 821.0 87.007301 803.0 89.022903 186.0 95.012299 156.0 97.028 158.0 99.007301 293.0 103.002403 74.0 108.044098 130.0 113.023003 654.0 115.002296 120.0 117.018204 98.0 123.0439 91.0 124.038803 81.0 126.030899 87.0 127.038803 137.0 129.018005 78.0 139.038895 69.0 150.030807 170.0 151.038803 999.0 152.042007 67.0 152.070404 64.0 153.054596 66.0 154.994095 90.0 159.028793 388.0 163.039001 245.0 164.070694 461.0 165.054703 278.0 167.033798 113.0 175.023697 81.0 214.913605 85.0 216.989395 74.0 232.924896 80.0 240.989304 63.0 252.990799 60.0 253.119904 85.0 254.906601 608.0 255.907303 113.0 256.904388 69.0 274.882111 198.0 275.880615 68.0 278.986603 91.0 292.891998 77.0 314.874115 137.0 325.054291 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342057 PEPMASS=509.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 312.1208 Da; putative annotation: N/A; putative formula: C10H25N4OPS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H7:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342057 SCANS=20518 60.980099 62.0 71.013199 133.0 77.358498 54.0 78.958397 64.0 83.013496 59.0 101.024101 60.0 107.881599 61.0 113.025299 76.0 122.9701 90.0 130.459702 56.0 133.242493 56.0 137.024597 74.0 152.047699 459.0 153.018494 54.0 153.056107 161.0 161.045303 63.0 167.071396 999.0 181.014801 142.0 182.022598 239.0 192.184204 67.0 197.045807 718.0 197.813004 74.0 204.548492 74.0 326.065399 61.0 327.071411 60.0 341.087189 458.0 397.801392 63.0 509.166199 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342058 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 188.1205 Da; putative annotation: N/A; putative formula: C6H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342058 SCANS=20519 57.033298 653.0 59.012699 999.0 71.012802 268.0 71.049202 215.0 72.991699 450.0 73.028397 373.0 83.049202 188.0 85.028099 446.0 87.007401 473.0 87.042999 213.0 95.048203 153.0 97.028503 254.0 97.064003 192.0 99.0439 253.0 111.043198 286.0 113.059799 201.0 121.063797 150.0 123.044601 217.0 123.081001 273.0 125.059402 305.0 127.037697 206.0 135.080902 273.0 137.059692 282.0 139.075394 189.0 147.079407 190.0 149.094894 153.0 151.075195 301.0 161.096695 167.0 163.074905 269.0 163.110001 202.0 165.093506 191.0 173.098404 162.0 175.075302 189.0 175.109406 216.0 177.092697 263.0 177.126495 182.0 187.108704 239.0 189.089203 165.0 203.108307 158.0 205.082397 205.0 205.121994 194.0 213.127197 160.0 217.122894 194.0 219.102203 206.0 231.136597 372.0 233.117493 189.0 275.125488 246.0 293.138 212.0 337.145691 242.0 381.138092 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342059 PEPMASS=443.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 241.1412 Da; putative annotation: N/A; putative formula: C13H24NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342059 SCANS=20520 71.013702 104.0 71.015701 29.0 71.659401 22.0 73.029404 49.0 80.278702 19.0 89.024498 52.0 93.0345 51.0 95.013901 29.0 101.0243 114.0 109.0298 24.0 113.024498 41.0 117.0345 78.0 119.035103 70.0 119.050201 34.0 122.0373 39.0 133.065903 40.0 135.0298 32.0 135.045303 100.0 137.024399 54.0 148.052902 54.0 159.030106 34.0 161.024506 59.0 161.045593 109.0 165.019196 33.0 173.494705 48.0 173.503296 50.0 179.056396 44.0 181.050995 28.0 201.181595 27.0 202.078796 999.0 202.096603 76.0 202.100998 99.0 202.107407 47.0 202.982101 26.0 205.014099 27.0 237.113297 153.0 237.149902 165.0 269.045593 24.0 281.0672 25.0 288.036011 22.0 388.2836 23.0 398.129089 21.0 399.239594 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342060 PEPMASS=216.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 43.0146 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342060 SCANS=20521 80.965302 273.0 130.052597 693.0 143.065903 363.0 154.092194 377.0 173.073898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342061 PEPMASS=1133.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 954.5522 Da; putative annotation: N/A; putative formula: C56H79N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342061 SCANS=20522 53.8829 66.0 59.014099 157.0 71.014297 244.0 71.169899 59.0 73.0298 77.0 87.009499 138.0 89.025002 330.0 101.0252 322.0 113.025299 217.0 119.035896 166.0 125.025002 165.0 161.046906 133.0 179.057495 315.0 203.056 77.0 221.066803 107.0 235.084503 139.0 277.218506 999.0 355.82959 69.0 357.206909 96.0 379.127014 172.0 383.122314 215.0 397.137787 220.0 415.147614 143.0 541.179871 539.0 559.189026 892.0 577.201294 227.0 630.37677 81.0 752.351013 96.0 837.421875 105.0 1123.22876 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342062 PEPMASS=582.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 394.3236 Da; putative annotation: N/A; putative formula: C28H42O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342062 SCANS=20523 96.256203 57.0 115.3414 56.0 144.044495 918.0 184.564102 59.0 188.034805 999.0 220.541397 195.0 280.237793 81.0 303.157013 118.0 494.054199 70.0 538.369873 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342063 PEPMASS=222.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01158 Epinephrine (delta mass: 39.9653 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_12_28_EMR_04_N-4_EV_Ascentis_neg-EMR_04_N-4_EV:scan:55 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342063 SCANS=20524 72.008102 69.0 93.045403 148.0 93.050598 39.0 94.924301 80.0 134.930405 47.0 137.0345 287.0 146.042297 25.0 146.050797 49.0 147.048096 74.0 154.008499 481.0 154.059906 589.0 161.992493 78.0 164.070404 999.0 222.030502 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342064 PEPMASS=998.748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 657.6391 Da; putative annotation: N/A; putative formula: C40H79N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342064 SCANS=20525 77.410698 42.0 83.012901 61.0 85.028503 172.0 89.017899 58.0 89.023598 936.0 95.012802 60.0 97.028397 109.0 101.016403 64.0 101.023499 999.0 113.023598 712.0 115.038902 44.0 119.034302 272.0 125.023003 67.0 131.034195 126.0 143.034393 224.0 149.044296 47.0 161.0448 116.0 174.954895 117.0 179.054993 171.0 200.556503 50.0 221.066406 83.0 245.486603 53.0 263.237488 54.0 285.331207 56.0 305.032715 91.0 305.066498 69.0 393.373993 90.0 418.405792 173.0 569.438171 51.0 674.644592 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342065 PEPMASS=811.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Paxitriol (delta mass: 375.2743 Da; putative annotation: N/A; putative formula: C19H41N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_65:scan:12882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342065 SCANS=20526 394.230804 273.0 417.225708 375.0 436.247406 999.0 723.490601 261.0 724.47821 265.0 724.4953 241.0 724.4953 306.0 724.4953 567.0 724.499512 514.0 725.483521 306.0 766.056091 94.0 811.53479 41.0 811.688721 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342066 PEPMASS=354.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 161.0482 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342066 SCANS=20527 57.0336 43.0 57.3741 25.0 59.013 446.0 61.987598 265.0 64.3209 27.0 67.017998 33.0 71.0131 373.0 71.681999 32.0 72.992401 137.0 75.008003 145.0 78.958397 30.0 79.956802 394.0 85.028999 474.0 87.008202 167.0 92.050201 319.0 92.083 80.0 95.013397 139.0 98.024902 42.0 99.008598 296.0 100.163597 30.0 103.003799 36.0 106.604797 33.0 113.024399 511.0 114.951401 76.0 117.885399 35.0 134.061203 818.0 147.067795 52.0 159.067993 68.0 159.860992 32.0 175.025497 44.0 177.019501 133.0 178.050995 999.0 179.056 52.0 199.063507 68.0 201.078598 56.0 217.072403 35.0 227.0578 225.0 245.066895 118.0 260.091888 74.0 275.115814 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342067 PEPMASS=872.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 613.4547 Da; putative annotation: N/A; putative formula: C34H63NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342067 SCANS=20528 68.623398 10.0 78.4496 12.0 78.958504 999.0 86.8209 12.0 93.042702 13.0 96.953598 14.0 96.969299 247.0 114.9813 12.0 152.995895 365.0 204.392105 12.0 223.001297 148.0 241.011993 665.0 241.035202 24.0 242.016205 47.0 259.022705 58.0 259.244385 57.0 260.246185 13.0 269.248688 857.0 270.252411 146.0 271.257294 14.0 291.232697 17.0 297.038086 84.0 303.233185 595.0 304.236298 150.0 313.576385 12.0 315.048889 53.0 336.081085 13.0 381.045593 12.0 402.656097 14.0 405.242615 175.0 406.243988 28.0 423.250885 23.0 567.294128 128.0 568.297729 56.0 585.305725 43.0 601.28302 28.0 772.184875 13.0 871.536804 575.0 872.539307 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342068 PEPMASS=397.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 204.0792 Da; putative annotation: N/A; putative formula: C5H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_105:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342068 SCANS=20529 57.033501 479.0 59.0126 989.0 69.033699 223.0 71.012703 280.0 72.991798 999.0 73.028397 472.0 75.007896 204.0 81.033302 210.0 83.048599 242.0 85.029099 368.0 87.007401 568.0 87.044098 204.0 95.048599 368.0 97.0644 221.0 99.0075 243.0 99.043602 273.0 107.049103 245.0 109.064201 373.0 110.023697 198.0 111.043503 336.0 113.022598 338.0 121.064301 464.0 123.041496 244.0 123.078598 214.0 125.0597 225.0 133.1008 195.0 135.0793 338.0 137.058395 242.0 149.060196 286.0 149.0961 239.0 151.0746 287.0 159.080505 244.0 159.115799 290.0 161.096603 474.0 163.112198 212.0 165.088898 250.0 175.0737 253.0 175.110794 359.0 177.0905 362.0 177.124802 250.0 179.070297 256.0 185.094498 311.0 189.090393 261.0 191.108093 230.0 203.105896 764.0 203.144104 284.0 221.075195 203.0 229.125107 281.0 247.090195 256.0 397.109314 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342069 PEPMASS=226.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 47.0084 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m19:scan:3019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342069 SCANS=20530 52.2164 12.0 59.008701 71.0 60.339802 13.0 63.6525 12.0 68.989899 15.0 69.0289 12.0 71.008499 86.0 73.024597 20.0 76.973198 12.0 78.954803 207.0 79.953102 101.0 85.026299 55.0 87.005997 285.0 89.021599 530.0 96.959198 67.0 96.968597 25.0 97.028801 18.0 99.007797 87.0 99.925201 19.0 101.023499 26.0 112.984802 30.0 113.023399 12.0 117.017998 52.0 123.901901 14.0 125.023598 50.0 126.030899 13.0 127.014 98.0 130.982803 14.0 136.931396 92.0 139.895996 73.0 141.018402 15.0 141.893906 83.0 142.991501 21.0 152.917099 63.0 154.926697 21.0 157.011597 99.0 158.081497 17.0 159.0289 21.0 161.0448 201.0 164.926605 151.0 179.055603 999.0 180.059097 93.0 180.909897 22.0 180.922501 53.0 182.914597 17.0 183.969696 117.0 224.913406 20.0 225.060699 67.0 225.112106 20.0 226.120102 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342070 PEPMASS=366.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 172.1094 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342070 SCANS=20531 55.018002 11.0 57.033699 14.0 59.009899 14.0 59.013 314.0 69.033897 12.0 71.0131 233.0 73.028702 40.0 83.013199 20.0 85.0289 148.0 89.023804 154.0 97.0289 10.0 98.0606 13.0 101.023903 79.0 109.029404 28.0 114.055901 17.0 116.071602 13.0 119.034897 12.0 140.071396 59.0 143.095795 12.0 143.107498 463.0 156.139099 538.0 176.092407 25.0 180.139694 15.0 194.103195 262.0 198.150406 31.0 210.150406 27.0 214.181702 11.0 224.165298 13.0 228.161499 24.0 242.175995 80.0 302.197113 62.0 320.168793 14.0 320.207703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342071 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 138.0687 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S51_neg_1:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342071 SCANS=20532 52.079399 268.0 57.0336 291.0 59.013 806.0 71.012901 384.0 71.554802 267.0 75.007896 352.0 80.963898 367.0 85.0289 696.0 87.007599 474.0 101.022797 308.0 111.044296 330.0 123.044502 338.0 125.059898 344.0 135.044296 420.0 136.495407 283.0 137.060898 444.0 151.076096 384.0 153.055496 377.0 163.076904 329.0 165.0896 292.0 221.286804 999.0 251.093903 373.0 269.102295 420.0 315.063293 420.0 315.104706 884.0 315.144989 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342072 PEPMASS=979.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 830.442 Da; putative annotation: N/A; putative formula: C54H54N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:4322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342072 SCANS=20533 71.014 999.0 72.993301 359.0 73.029503 92.0 74.838501 101.0 75.009102 590.0 78.996696 83.0 80.025002 111.0 84.883904 84.0 85.029999 895.0 87.009399 410.0 87.0457 95.0 89.025002 355.0 99.010002 693.0 99.966797 92.0 101.025703 148.0 103.041496 100.0 108.272499 86.0 113.025803 586.0 131.035294 408.0 143.034393 138.0 149.427597 93.0 205.070099 138.0 279.486786 97.0 479.906891 112.0 598.954529 118.0 911.487671 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342073 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 200.1207 Da; putative annotation: N/A; putative formula: C7H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342073 SCANS=20534 57.033501 636.0 59.012798 999.0 71.013199 290.0 72.992104 405.0 73.028603 209.0 80.9645 272.0 83.0494 187.0 85.028397 430.0 87.008003 222.0 95.049698 250.0 96.958603 474.0 97.028 263.0 107.048401 238.0 109.064598 303.0 111.043999 324.0 123.044998 250.0 125.058197 287.0 126.519798 206.0 137.058701 392.0 146.974899 184.0 161.308502 228.0 177.092499 216.0 199.116501 210.0 201.124893 280.0 243.133102 189.0 287.166687 190.0 325.020599 203.0 348.130798 197.0 349.136597 221.0 393.133514 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342074 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T1_neg_1:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342074 SCANS=20535 57.033501 409.0 59.012798 999.0 71.012802 223.0 71.049301 196.0 72.991997 428.0 73.028503 327.0 78.917801 226.0 80.964302 244.0 83.049202 274.0 85.028603 342.0 87.007797 451.0 87.044098 312.0 89.023399 206.0 95.049202 189.0 97.028503 239.0 97.064903 278.0 99.044296 233.0 109.065201 254.0 111.044197 341.0 113.023598 238.0 121.0653 218.0 123.044296 184.0 123.080597 263.0 125.059998 237.0 135.080994 197.0 137.060303 297.0 139.075897 186.0 149.059998 186.0 149.096207 196.0 151.075806 225.0 179.107498 170.0 191.107407 168.0 219.678696 262.0 229.159698 170.0 231.139297 210.0 257.154999 351.0 259.135315 173.0 273.149597 201.0 275.166199 345.0 291.162109 180.0 301.144989 239.0 301.181793 320.0 319.151093 288.0 319.195892 254.0 345.171906 322.0 363.143188 251.0 363.185791 462.0 407.128387 505.0 407.168793 671.0 407.211487 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342075 PEPMASS=399.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 41.9229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342075 SCANS=20536 124.995003 15.0 135.049194 11.0 159.046997 37.0 163.025497 22.0 168.979202 20.0 180.035202 14.0 182.178101 35.0 188.200394 27.0 197.0867 35.0 207.162094 18.0 211.204803 19.0 215.100296 39.0 233.116592 15.0 245.277695 43.0 249.277206 39.0 251.115997 12.0 254.902603 18.0 257.029785 10.0 259.454712 19.0 261.328094 34.0 273.172211 17.0 278.087402 25.0 283.021912 37.0 294.993591 49.0 296.116089 25.0 301.272491 11.0 313.144989 181.0 327.162415 42.0 333.039093 31.0 339.00769 330.0 354.008209 19.0 354.712494 13.0 355.258301 50.0 356.237 202.0 357.175293 999.0 358.11969 46.0 363.252502 24.0 365.070587 285.0 369.064087 77.0 370.073395 31.0 371.006287 18.0 382.126007 51.0 383.101013 939.0 384.189392 25.0 392.251099 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342076 PEPMASS=386.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 111.0324 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:57:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342076 SCANS=20537 82.030296 54.0 82.954597 45.0 84.045998 19.0 84.951897 12.0 96.961098 33.0 102.056999 75.0 109.078003 13.0 110.026398 11.0 127.052002 67.0 128.035904 999.0 143.045898 11.0 146.045502 230.0 195.076904 19.0 213.087296 21.0 238.082901 18.0 239.0672 272.0 257.077789 62.0 324.120392 11.0 368.109894 67.0 386.120514 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342077 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 486.1591 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_52_pellet-12d_4_IR02_NA_164:scan:5792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342077 SCANS=20538 62.9258 111.0 71.013496 406.0 74.705597 149.0 85.029297 167.0 89.0243 336.0 101.024399 158.0 103.445999 135.0 113.024803 999.0 119.034798 147.0 125.6651 126.0 159.145004 150.0 161.045395 552.0 179.056 656.0 281.648285 176.0 295.332489 147.0 312.071503 139.0 323.098389 258.0 503.159302 203.0 665.21698 391.0 809.585388 162.0 827.272278 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342078 PEPMASS=353.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0315 Da; putative annotation: Monomethyl phthalate; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342078 SCANS=20539 51.775002 32.0 54.490101 35.0 55.251999 34.0 57.033501 50.0 71.420998 39.0 85.028397 611.0 91.717796 33.0 108.375504 36.0 109.267303 32.0 109.3992 37.0 109.472198 37.0 122.532898 33.0 129.018402 347.0 129.907593 37.0 135.044205 348.0 146.359894 33.0 147.029007 318.0 161.023499 415.0 173.008408 186.0 179.034195 931.0 185.209595 36.0 191.018799 371.0 191.055298 999.0 216.184204 29.0 216.197296 73.0 216.207794 42.0 216.657303 36.0 223.494797 30.0 242.421204 31.0 247.061401 36.0 255.041504 37.0 272.805511 36.0 273.476715 33.0 276.770294 40.0 303.493805 52.0 303.511505 77.0 321.115387 35.0 353.051208 109.0 353.086609 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342079 PEPMASS=390.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.067 Da; putative annotation: N/A; putative formula: C7H5N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342079 SCANS=20540 54.283199 21.0 55.220001 22.0 59.013599 116.0 71.013702 80.0 72.992996 29.0 75.008499 87.0 85.029297 223.0 85.340897 24.0 86.032799 56.0 89.024597 25.0 95.013603 78.0 99.008598 100.0 103.0037 64.0 103.579597 21.0 113.024498 720.0 114.027603 250.0 115.003304 37.0 117.019203 93.0 129.019302 43.0 157.014603 40.0 175.024506 117.0 176.028595 77.0 193.036407 32.0 213.055893 578.0 213.0755 38.0 213.150803 68.0 214.059204 999.0 214.1539 153.0 390.089111 32.0 390.186493 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342080 PEPMASS=849.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 700.441 Da; putative annotation: N/A; putative formula: C38H60N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342080 SCANS=20541 59.012699 101.0 71.012703 116.0 72.991898 15.0 85.023499 13.0 85.028297 209.0 85.475601 11.0 85.972397 12.0 87.043999 260.0 89.0186 12.0 89.0233 143.0 101.0597 999.0 105.0214 10.0 113.0233 582.0 115.075203 92.0 125.059601 45.0 131.033997 478.0 131.0439 10.0 143.070404 189.0 155.070496 21.0 161.080994 12.0 173.0811 80.0 176.938797 11.0 201.076706 26.0 215.092194 12.0 218.444397 10.0 233.102798 94.0 253.217102 149.0 333.154205 30.0 370.329712 11.0 452.314392 11.0 489.748505 10.0 499.32901 28.0 569.369812 39.0 587.384521 11.0 598.095276 13.0 601.395813 21.0 641.539673 11.0 671.436279 17.0 805.674805 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342081 PEPMASS=379.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 200.1555 Da; putative annotation: N/A; putative formula: C9H21N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:12672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342081 SCANS=20542 55.559502 86.0 59.014198 284.0 64.432999 82.0 71.013901 86.0 71.541199 79.0 84.250397 79.0 89.024803 228.0 96.908699 70.0 101.024696 254.0 111.821899 67.0 113.024399 106.0 119.035698 147.0 122.072701 88.0 135.0681 129.0 137.083298 151.0 161.046005 169.0 179.055695 474.0 221.067093 999.0 258.147705 252.0 263.078705 305.0 379.081787 414.0 379.213287 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342082 PEPMASS=501.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 308.2147 Da; putative annotation: N/A; putative formula: C15H28N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342082 SCANS=20543 95.012703 23.0 96.014397 28.0 99.0075 30.0 99.044701 251.0 101.0242 491.0 103.0037 107.0 113.024597 308.0 114.028099 33.0 119.034599 73.0 124.049896 25.0 125.025101 52.0 131.034607 79.0 141.053894 34.0 143.033096 31.0 149.041702 32.0 155.059906 29.0 161.051102 26.0 164.026993 35.0 175.026199 80.0 179.059204 37.0 193.035202 386.0 193.596405 29.0 205.069595 34.0 258.1586 36.0 295.105286 41.0 339.182587 56.0 340.691101 39.0 346.171906 999.0 346.497711 22.0 346.671295 385.0 346.74649 23.0 347.173004 63.0 347.682892 24.0 351.114197 24.0 375.268311 29.0 376.300812 33.0 388.185394 29.0 391.299591 143.0 393.316498 60.0 399.144196 23.0 404.214691 32.0 404.267609 26.0 411.322693 32.0 425.290894 28.0 451.253113 25.0 452.255798 22.0 455.316406 336.0 456.318604 128.0 458.332489 24.0 499.219513 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342083 PEPMASS=467.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 304.1316 Da; putative annotation: N/A; putative formula: C10H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342083 SCANS=20544 57.0336 226.0 59.012798 614.0 71.012703 279.0 72.992203 615.0 73.028603 975.0 75.007797 362.0 81.033501 202.0 83.012703 224.0 83.049004 209.0 85.028397 448.0 87.007896 568.0 87.044403 210.0 97.028297 443.0 99.007599 241.0 99.044098 452.0 101.023399 349.0 103.002701 542.0 109.028603 175.0 109.065102 218.0 111.007599 222.0 111.044098 311.0 113.023697 222.0 113.060097 174.0 115.039101 239.0 123.044296 417.0 125.023499 203.0 125.060204 244.0 135.044205 185.0 135.080704 183.0 137.060898 240.0 139.039597 241.0 139.075699 183.0 151.074905 182.0 153.054901 258.0 177.091095 191.0 179.071304 169.0 189.091507 218.0 201.091797 233.0 205.086502 214.0 218.639801 999.0 227.1073 193.0 261.114014 174.0 285.148895 180.0 287.129211 259.0 303.127686 254.0 345.133514 244.0 347.151703 228.0 389.122498 171.0 467.158905 802.0 467.200195 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342084 PEPMASS=593.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 414.1896 Da; putative annotation: N/A; putative formula: C21H34O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342084 SCANS=20545 59.012798 541.0 63.561798 318.0 71.012901 588.0 89.023102 589.0 101.023499 696.0 102.045799 289.0 119.033096 352.0 161.045105 507.0 197.044907 999.0 220.5979 548.0 270.506012 318.0 306.203186 458.0 316.939911 352.0 424.205597 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342085 PEPMASS=288.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lofemizole (delta mass: 97.9584 Da; putative annotation: N/A; putative formula: C2N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342085 SCANS=20546 71.012901 47.0 74.023697 40.0 76.682297 31.0 78.958199 114.0 85.028397 45.0 87.007797 62.0 88.0392 40.0 95.682098 37.0 96.959099 659.0 96.968597 104.0 100.925499 35.0 101.717697 45.0 110.024002 57.0 111.007896 458.0 111.027 59.0 115.002602 154.0 128.034393 226.0 132.029099 101.0 133.012894 36.0 141.066101 37.0 146.044998 103.0 150.153595 33.0 153.775406 36.0 155.082108 126.0 160.060394 42.0 161.214294 37.0 171.005493 298.0 173.009598 77.0 173.025894 188.0 173.092606 133.0 174.075897 41.0 183.115295 36.0 191.019302 999.0 191.038803 73.0 199.107803 56.0 217.119797 51.0 223.008499 35.0 227.067398 51.0 227.102493 38.0 228.884003 37.0 245.083405 33.0 271.095093 76.0 289.036102 242.0 289.072815 58.0 289.105103 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342086 PEPMASS=195.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 57.998 Da; putative annotation: N/A; putative formula: C2H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342086 SCANS=20547 75.0075 139.0 75.008102 221.0 75.008698 232.0 75.0093 152.0 79.957298 132.0 80.963898 213.0 80.9646 330.0 80.965302 328.0 80.966003 213.0 93.032898 263.0 93.033699 446.0 93.034599 548.0 93.0354 405.0 93.036301 228.0 94.036697 164.0 94.037598 252.0 94.038498 244.0 94.039299 154.0 114.933502 145.0 114.9347 274.0 114.935898 394.0 114.936996 346.0 114.938202 211.0 121.026001 210.0 121.027199 526.0 121.028503 869.0 121.0298 999.0 121.030998 704.0 121.032303 380.0 121.033501 115.0 123.0084 145.0 123.009697 119.0 136.049805 161.0 136.0513 280.0 136.052795 360.0 136.054398 275.0 136.055893 159.0 151.0578 180.0 151.059494 243.0 151.061295 202.0 151.063004 120.0 168.039505 125.0 168.041504 198.0 168.043594 204.0 168.0457 132.0 195.032806 149.0 195.0354 122.0 195.048294 154.0 195.050903 192.0 195.053497 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342087 PEPMASS=365.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 200.0315 Da; putative annotation: N/A; putative formula: C2H9N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342087 SCANS=20548 129.033401 26.0 135.043503 204.0 137.026993 18.0 145.028305 16.0 147.044495 179.0 163.037704 21.0 164.0466 59.0 165.055298 999.0 299.092407 120.0 311.090698 49.0 329.101013 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342088 PEPMASS=585.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 422.1601 Da; putative annotation: N/A; putative formula: C21H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342088 SCANS=20549 53.978199 238.0 57.033699 311.0 57.720402 247.0 59.012901 999.0 64.766296 301.0 71.012901 424.0 72.992203 877.0 73.028603 980.0 75.007698 625.0 78.917999 432.0 83.012901 374.0 83.049103 312.0 85.028801 499.0 87.008003 806.0 87.044403 263.0 95.049103 363.0 95.147903 254.0 97.028603 755.0 99.007797 612.0 99.044296 765.0 101.023499 428.0 111.008301 424.0 111.044601 532.0 112.984802 280.0 113.023903 532.0 115.039398 397.0 116.927597 401.0 123.044998 538.0 125.023499 409.0 125.032997 240.0 125.0597 346.0 126.904602 525.0 127.040001 512.0 137.060394 687.0 139.0383 347.0 145.049896 305.0 151.039703 351.0 153.054901 380.0 160.8414 877.0 162.838593 737.0 167.070999 286.0 169.049103 339.0 177.091507 343.0 179.071396 527.0 225.773407 605.0 277.10849 324.0 585.228088 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342089 PEPMASS=548.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 369.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342089 SCANS=20550 54.733501 61.0 58.560699 73.0 59.013699 214.0 59.965801 69.0 70.206902 65.0 70.353699 64.0 71.014 163.0 87.008904 101.0 89.024597 368.0 99.398003 86.0 101.024498 264.0 112.985802 999.0 113.024597 138.0 116.770302 67.0 127.001198 165.0 127.670303 86.0 129.205505 67.0 147.709 71.0 152.570694 76.0 161.046097 115.0 162.642197 71.0 172.090393 77.0 179.056595 475.0 183.418396 80.0 189.645096 94.0 206.898499 114.0 217.787506 221.0 221.0672 190.0 268.947113 77.0 325.67511 74.0 344.874298 96.0 386.00351 90.0 401.068512 99.0 437.675598 72.0 503.160889 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342090 PEPMASS=1055.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 894.2682 Da; putative annotation: N/A; putative formula: C56H46O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342090 SCANS=20551 66.624199 47.0 71.014 100.0 73.0299 143.0 81.913101 47.0 85.0299 65.0 87.0093 125.0 89.025101 64.0 96.960503 999.0 97.030197 59.0 101.025002 186.0 105.5084 55.0 113.0252 162.0 143.035202 65.0 161.046097 292.0 172.322006 49.0 175.025803 103.0 179.057297 119.0 216.912094 91.0 341.112 65.0 383.124908 92.0 549.045288 66.0 587.186523 65.0 647.202271 117.0 707.234619 142.0 749.246582 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342091 PEPMASS=823.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 630.3802 Da; putative annotation: N/A; putative formula: C33H58O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342091 SCANS=20552 59.012901 291.0 59.728802 215.0 62.631699 248.0 67.425003 232.0 67.447601 221.0 70.376198 235.0 71.012802 307.0 72.991997 268.0 73.365799 238.0 73.497002 233.0 73.5457 222.0 75.007797 231.0 80.237198 265.0 82.377296 233.0 82.5168 199.0 85.028397 265.0 102.955902 412.0 112.984703 664.0 113.023499 749.0 137.107193 216.0 140.989502 210.0 143.361603 227.0 151.981995 263.0 156.874405 204.0 157.174301 198.0 176.259399 251.0 179.066895 203.0 193.035706 276.0 194.026001 204.0 285.196411 221.0 299.273499 227.0 303.507507 999.0 335.483093 258.0 337.157715 226.0 340.309998 255.0 353.678589 236.0 603.504517 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342092 PEPMASS=563.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342092 SCANS=20553 100.099701 34.0 101.949799 28.0 115.499702 31.0 116.3311 26.0 119.688904 25.0 131.202393 31.0 131.270203 25.0 132.526001 26.0 134.036804 66.0 149.060699 71.0 173.547607 225.0 175.039703 50.0 178.026703 87.0 186.611298 28.0 193.050201 999.0 194.053604 44.0 235.061203 37.0 355.104187 555.0 356.103088 34.0 498.569305 27.0 517.15332 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342093 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 51.0101 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1062M_20210322_8wk_FBG:scan:9283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342093 SCANS=20554 50.867199 85.0 57.361698 96.0 57.388 90.0 60.391399 107.0 62.906101 94.0 65.013397 221.0 67.0289 93.0 76.771797 99.0 80.028099 85.0 81.044601 172.0 81.823196 92.0 82.0289 113.0 83.023903 126.0 83.596802 81.0 83.685501 90.0 97.260002 96.0 105.044601 99.0 105.600403 107.0 106.039803 190.0 109.039497 111.0 120.055496 338.0 121.039497 177.0 122.097 92.0 125.343102 96.0 132.055496 208.0 133.039505 169.0 133.050705 92.0 134.034607 255.0 134.071106 351.0 135.055206 103.0 144.055405 158.0 146.070602 88.0 148.0504 95.0 158.054199 104.0 160.0504 132.0 161.045593 222.0 161.082108 999.0 162.066101 311.0 176.045502 242.0 176.056793 99.0 176.064697 99.0 176.081696 350.0 185.045807 103.0 203.056305 305.0 203.067795 126.0 203.075806 119.0 203.092896 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342094 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 146.0302 Da; putative annotation: N/A; putative formula: C8H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:5766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342094 SCANS=20555 95.101898 40.0 103.778 46.0 129.045807 55.0 129.975998 55.0 148.7323 71.0 148.752106 139.0 163.038696 205.0 173.044098 132.0 173.535202 350.0 175.039001 416.0 191.054596 999.0 194.384903 67.0 249.656906 74.0 293.135803 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342095 PEPMASS=321.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-2,8-diol (delta mass: 161.0477 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_H:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342095 SCANS=20556 108.044197 45.0 116.927299 17.0 118.028503 353.0 118.925499 17.0 119.0317 11.0 132.044205 309.0 133.047501 12.0 134.023499 28.0 142.923798 14.0 158.060104 13.0 160.039398 999.0 161.043198 37.0 214.050507 20.0 275.08371 28.0 303.077515 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342096 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 173.0788 Da; putative annotation: N/A; putative formula: C8H16NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342096 SCANS=20557 161.0457 103.0 173.498306 75.0 202.078796 999.0 202.101196 97.0 331.176086 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342097 PEPMASS=207.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 54.0204 Da; putative annotation: N/A; putative formula: C2H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048164TP72_3Philic_P3b9_01_14265:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342097 SCANS=20558 16.183701 156.0 34.969002 260.0 50.004398 97.0 58.0387 85.0 60.974602 105.0 71.014397 90.0 73.029701 97.0 76.970497 321.0 79.957603 418.0 80.4226 44.0 95.5009 41.0 96.959702 129.0 101.0056 112.0 102.010201 92.0 103.015198 34.0 108.046402 131.0 109.004402 204.0 114.010803 255.0 114.441803 39.0 117.020599 122.0 119.019402 255.0 120.977501 131.0 121.031303 194.0 124.007202 209.0 124.170998 49.0 124.195297 44.0 124.2304 53.0 124.607803 49.0 126.010002 707.0 128.016693 80.0 128.273895 56.0 135.055893 90.0 150.994598 119.0 153.020706 999.0 153.233002 56.0 154.028198 97.0 154.949493 311.0 156.037796 109.0 160.999802 119.0 162.055603 51.0 163.077896 156.0 164.450699 51.0 179.0233 136.0 179.060898 185.0 180.034805 100.0 180.258102 36.0 181.084793 36.0 182.034698 78.0 189.0215 100.0 189.474106 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342098 PEPMASS=637.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:10529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342098 SCANS=20559 50.3675 126.0 52.601002 125.0 71.013199 160.0 73.388901 166.0 83.049797 880.0 86.189697 144.0 89.394699 177.0 101.024101 135.0 106.433998 154.0 112.985603 213.0 121.029503 373.0 127.016602 142.0 133.236893 159.0 135.0448 185.0 138.659607 184.0 147.044998 180.0 148.287994 152.0 149.104507 139.0 151.225693 151.0 161.024597 237.0 163.0401 325.0 163.287003 151.0 169.014206 332.0 175.0401 821.0 177.055603 252.0 179.035004 676.0 189.091797 999.0 193.0504 354.0 217.0504 266.0 221.045395 319.0 235.061096 407.0 235.218903 158.0 245.556396 146.0 251.056198 527.0 261.003815 146.0 265.072113 255.0 265.090088 143.0 281.066803 521.0 311.129211 637.0 312.129211 146.0 341.088287 197.0 348.174713 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342099 PEPMASS=239.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 78.0224 Da; putative annotation: N/A; putative formula: C4H2N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:3295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342099 SCANS=20560 57.035301 65.0 59.014301 443.0 71.011398 27.0 79.957603 153.0 80.962799 48.0 82.0308 19.0 85.028702 59.0 87.007599 60.0 89.025703 61.0 97.031799 42.0 113.022003 57.0 117.014297 93.0 124.0075 548.0 124.039703 71.0 125.027702 191.0 128.034607 218.0 129.022797 97.0 131.0354 98.0 161.043396 204.0 179.056396 999.0 221.065506 143.0 223.017899 224.0 238.989807 132.0 239.078705 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342100 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 110.1561 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_Blank_L_028_NEG_11Oct16_Lola-WCSH8005:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342100 SCANS=20561 81.154297 20.0 83.190804 39.0 87.161301 38.0 97.167603 22.0 99.173798 28.0 101.103897 23.0 113.191704 17.0 114.070702 48.0 123.099403 30.0 125.168297 31.0 126.021202 19.0 127.150803 231.0 129.309402 28.0 139.166107 27.0 141.083694 16.0 150.1091 23.0 153.140701 22.0 155.222107 15.0 159.198303 11.0 163.234802 42.0 165.132401 31.0 167.160294 77.0 169.217606 45.0 177.323105 45.0 179.253693 60.0 181.292404 21.0 183.311996 29.0 197.215302 15.0 199.262497 15.0 201.155899 81.0 203.160797 16.0 209.115204 54.0 215.134903 57.0 217.167099 13.0 221.255493 94.0 222.166702 15.0 223.150894 41.0 223.990097 17.0 225.147903 148.0 237.205704 24.0 239.200699 999.0 240.221603 42.0 241.186005 48.0 247.344498 14.0 255.502899 32.0 264.475006 17.0 265.109406 428.0 266.228699 43.0 282.254608 90.0 283.28949 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342101 PEPMASS=705.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 526.1394 Da; putative annotation: N/A; putative formula: C27H27O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_13_HILICneg:scan:14288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342101 SCANS=20562 54.938 206.0 59.014099 398.0 66.197701 184.0 71.014 277.0 73.0298 561.0 89.024498 409.0 97.029404 281.0 101.024399 707.0 102.027298 229.0 102.392998 188.0 113.024399 287.0 143.035995 242.0 161.045593 999.0 162.050797 220.0 163.050095 325.0 166.649902 191.0 167.451294 228.0 179.056 482.0 221.067093 465.0 222.071304 383.0 228.081696 200.0 342.114014 248.0 343.114197 365.0 383.123291 273.0 427.133514 389.0 547.177002 737.0 583.566772 202.0 589.192871 258.0 705.188904 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342102 PEPMASS=587.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 426.1394 Da; putative annotation: N/A; putative formula: C20H23N6OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_4_HILICneg:scan:14245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342102 SCANS=20563 59.014301 244.0 64.076599 197.0 71.014198 278.0 76.661903 205.0 85.029602 444.0 89.024696 577.0 101.024902 317.0 113.024399 999.0 156.016602 204.0 161.046494 907.0 179.056503 299.0 291.675598 245.0 383.121887 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342103 PEPMASS=1399.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1220.773 Da; putative annotation: N/A; putative formula: C78H110O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SFG-WM_n:scan:4633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342103 SCANS=20564 89.0233 517.0 90.2892 122.0 101.023399 467.0 109.632202 120.0 111.9403 152.0 113.023697 281.0 119.033897 210.0 143.034393 225.0 154.050598 999.0 154.973801 122.0 161.045395 203.0 161.961807 119.0 166.050705 156.0 179.054901 229.0 182.852493 118.0 184.060303 335.0 214.744507 126.0 305.032104 309.0 305.065399 166.0 564.532471 246.0 565.965027 141.0 726.581726 160.0 873.070129 155.0 1344.291504 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342104 PEPMASS=299.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B10:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342104 SCANS=20565 59.013699 542.0 67.089798 99.0 71.013901 146.0 71.270897 137.0 78.959099 89.0 85.029701 84.0 89.0242 329.0 92.9282 79.0 92.995796 113.0 95.079201 81.0 98.906898 101.0 99.9263 103.0 100.904602 97.0 101.024498 192.0 112.985802 124.0 113.0242 100.0 116.928596 142.0 142.615997 86.0 163.556396 100.0 253.093002 999.0 278.985413 194.0 299.259613 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342105 PEPMASS=649.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 500.2445 Da; putative annotation: N/A; putative formula: C25H40O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342105 SCANS=20566 59.012402 456.0 71.012497 742.0 73.028 325.0 75.0075 49.0 80.963898 48.0 83.012497 66.0 85.028099 555.0 89.023102 237.0 99.0075 152.0 101.023102 999.0 102.026299 73.0 113.0233 483.0 120.080399 148.0 131.033905 203.0 136.076004 70.0 140.070404 266.0 143.033997 54.0 161.045303 151.0 163.061295 72.0 164.070404 149.0 168.065704 51.0 203.058701 45.0 205.071701 61.0 281.344391 46.0 292.124695 71.0 293.130096 78.0 305.151398 53.0 313.119507 46.0 325.121002 195.0 335.104095 47.0 336.111206 56.0 337.121704 154.0 343.131287 75.0 372.171692 48.0 387.424408 45.0 390.182312 167.0 402.183899 134.0 414.1828 181.0 418.179413 252.0 432.194092 294.0 436.187012 151.0 459.180206 217.0 476.184387 283.0 477.192902 403.0 544.776123 57.0 555.258118 148.0 573.274414 132.0 599.253174 218.0 617.261414 310.0 649.284729 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342106 PEPMASS=414.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 119.016 Da; putative annotation: N/A; putative formula: C10HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P1:scan:12378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342106 SCANS=20567 114.026199 480.0 115.021004 704.0 234.051605 395.0 235.039597 529.0 235.042099 999.0 235.046906 408.0 277.088898 542.0 277.091492 310.0 277.094208 295.0 277.094208 385.0 277.721405 103.0 357.3992 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342107 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 105.042 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342107 SCANS=20568 87.008102 159.0 104.033501 261.0 112.029701 543.0 124.075897 190.0 142.087402 407.0 155.083206 532.0 155.119003 638.0 168.068604 775.0 181.103607 230.0 243.097504 999.0 273.111786 565.0 273.165802 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342108 PEPMASS=325.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 142.9742 Da; putative annotation: N/A; putative formula: H-2N7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:4829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342108 SCANS=20569 53.937801 13.0 56.961399 10.0 58.0331 11.0 58.9277 12.0 63.781898 13.0 68.362801 13.0 69.695602 11.0 69.797501 11.0 70.532501 13.0 72.008499 16.0 76.763901 12.0 80.343102 11.0 80.619698 12.0 87.9692 14.0 91.237602 14.0 101.0242 95.0 108.568901 14.0 111.008598 34.0 122.205299 12.0 125.445999 14.0 129.0401 15.0 140.843201 13.0 144.081894 17.0 146.938507 44.0 147.045105 130.0 149.024307 26.0 151.040695 14.0 164.065994 13.0 164.071594 999.0 165.055405 26.0 165.074905 52.0 177.019104 37.0 186.969604 22.0 190.928802 20.0 201.055206 84.0 202.059097 23.0 205.014297 23.0 206.082001 21.0 209.045593 21.0 219.066101 37.0 236.092606 35.0 237.076599 31.0 245.046005 41.0 263.020111 37.0 263.055511 89.0 325.05661 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342109 PEPMASS=648.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 455.3619 Da; putative annotation: N/A; putative formula: C27H53NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342109 SCANS=20570 52.484699 12.0 57.033401 36.0 59.012798 159.0 69.033501 15.0 71.012802 339.0 72.043404 38.0 72.992104 108.0 73.028397 27.0 75.003998 12.0 75.007797 121.0 85.028503 347.0 87.007896 138.0 89.023102 45.0 95.012703 37.0 99.007698 105.0 101.023399 21.0 103.002197 26.0 113.023399 447.0 115.002701 45.0 117.018303 26.0 129.017899 16.0 131.034607 17.0 137.951096 11.0 157.013504 35.0 175.024399 58.0 185.117996 101.0 193.034805 39.0 197.190903 50.0 210.148804 39.0 211.133499 34.0 213.149704 70.0 218.771393 75.0 228.160797 87.0 229.143799 30.0 243.195694 66.0 246.171204 53.0 256.154694 58.0 268.227997 38.0 346.348785 11.0 436.34491 21.0 454.354095 283.0 472.288086 19.0 472.364502 350.0 482.353394 12.0 514.372375 24.0 582.915527 11.0 586.397705 127.0 604.406921 38.0 630.386475 68.0 648.396973 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342110 PEPMASS=186.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 27.9939 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool4_20230523055945:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342110 SCANS=20571 52.831001 143.0 68.702103 180.0 71.146202 173.0 78.205399 147.0 79.777496 147.0 116.049797 443.0 125.095802 223.0 128.049805 999.0 130.065506 498.0 136.556793 154.0 143.324493 150.0 157.052795 807.0 158.059998 943.0 174.056 239.0 186.056 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342111 PEPMASS=247.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 52.0316 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342111 SCANS=20572 55.018299 59.0 57.0345 608.0 59.013802 263.0 64.022102 49.0 69.0345 551.0 71.013802 297.0 71.050797 56.0 72.992996 126.0 73.029701 91.0 75.004997 79.0 75.008904 999.0 80.965202 95.0 81.034698 270.0 82.988503 50.0 83.049698 54.0 85.029602 551.0 89.0243 90.0 97.029198 71.0 99.045097 477.0 99.926102 103.0 101.0242 136.0 110.443901 56.0 113.024498 98.0 116.928596 403.0 119.441002 59.0 127.051201 66.0 143.035095 73.0 145.050598 954.0 172.885406 95.0 178.947998 60.0 189.040298 134.0 200.881195 111.0 219.534393 53.0 247.028702 86.0 247.083099 261.0 247.119598 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342112 PEPMASS=396.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 202.1726 Da; putative annotation: N/A; putative formula: C15H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342112 SCANS=20573 57.0336 14.0 58.0051 15.0 59.012901 339.0 69.912598 10.0 71.013 212.0 71.016998 17.0 72.992401 11.0 73.028702 56.0 75.007797 14.0 83.0131 23.0 85.0289 145.0 89.023804 165.0 91.8909 14.0 97.029099 11.0 98.060898 23.0 101.024002 84.0 109.029297 39.0 114.055603 18.0 140.071701 71.0 159.294693 12.0 194.103104 247.0 199.170197 628.0 212.201797 528.0 212.222504 16.0 213.186493 15.0 236.202194 24.0 248.201401 18.0 254.213196 31.0 270.243286 11.0 284.22229 16.0 298.239197 103.0 358.259186 59.0 376.270111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342113 PEPMASS=791.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 630.2751 Da; putative annotation: N/A; putative formula: C40H44N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090267:Blank_30mg_LC_neg_Direct:scan:5458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342113 SCANS=20574 55.0187 194.0 59.013699 368.0 64.699303 179.0 70.2687 190.0 71.013901 999.0 72.992699 178.0 83.014 435.0 85.029701 213.0 89.0243 202.0 96.960197 403.0 97.029503 206.0 99.008499 308.0 101.0243 385.0 113.0243 546.0 114.428398 178.0 125.0243 240.0 139.0401 196.0 143.036407 181.0 157.050598 601.0 161.045395 846.0 168.096893 178.0 171.066406 510.0 173.957397 201.0 175.0616 845.0 227.804001 193.0 285.546204 192.0 302.454803 431.0 302.490112 259.0 305.124512 238.0 351.128296 292.0 365.146912 352.0 648.43689 205.0 706.990601 311.0 745.314209 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342114 PEPMASS=200.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 92.0102 Da; putative annotation: N/A; putative formula: C2H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_G:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342114 SCANS=20575 58.0284 64.0 59.012402 54.0 66.033501 58.0 67.017502 44.0 80.049103 34.0 81.033096 53.0 84.043999 19.0 85.028 12.0 96.044098 135.0 97.028099 29.0 97.047401 19.0 98.059799 59.0 108.044197 999.0 109.047501 184.0 110.0233 18.0 110.059502 24.0 123.007599 31.0 125.095901 41.0 126.054802 76.0 127.058701 12.0 138.054901 198.0 139.058197 42.0 152.034302 11.0 158.045105 17.0 174.057999 18.0 182.045502 12.0 192.068695 19.0 200.173203 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342115 PEPMASS=514.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.1706 Da; putative annotation: N/A; putative formula: C14H28NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:7954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342115 SCANS=20576 50.904202 79.0 51.3055 67.0 52.721802 74.0 54.750099 84.0 71.012199 153.0 72.991501 441.0 75.007301 420.0 85.028 478.0 85.0326 83.0 92.107498 201.0 92.112701 120.0 95.011902 159.0 103.002403 224.0 108.901299 104.0 113.023201 999.0 144.146194 101.0 156.761093 128.0 192.418503 117.0 193.034103 230.0 216.634995 97.0 266.132904 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342116 PEPMASS=1017.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.6132 Da; putative annotation: N/A; putative formula: C56H78N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-WM_n:scan:6261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342116 SCANS=20577 81.375397 49.0 83.012802 76.0 85.028397 100.0 87.007896 70.0 89.017799 97.0 89.023499 999.0 90.027199 113.0 95.012802 114.0 97.028702 101.0 101.023399 966.0 102.026901 64.0 105.425102 54.0 113.023399 750.0 119.034103 304.0 131.034195 110.0 143.033707 170.0 161.044998 232.0 179.054901 275.0 189.923904 47.0 196.187393 48.0 204.508606 59.0 221.066193 158.0 222.492905 48.0 305.04071 166.0 366.35199 61.0 464.203613 60.0 611.816711 58.0 646.605713 89.0 647.624573 262.0 925.486511 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342117 PEPMASS=409.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 266.1885 Da; putative annotation: N/A; putative formula: C16H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001-166-1:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342117 SCANS=20578 51.156799 18.0 56.403599 17.0 59.438499 23.0 59.938599 29.0 60.426102 17.0 62.298901 19.0 65.588501 18.0 67.259003 22.0 71.439903 23.0 81.115402 19.0 97.029999 67.0 99.045303 48.0 102.013603 24.0 121.873001 21.0 143.035095 999.0 143.046295 34.0 203.044601 20.0 246.710297 21.0 317.398285 21.0 409.223785 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342118 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 234.1263 Da; putative annotation: N/A; putative formula: C15H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_044:scan:3581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342118 SCANS=20579 52.8871 170.0 55.0173 175.0 57.033298 988.0 59.0126 999.0 71.012398 287.0 71.049202 299.0 72.992302 470.0 73.028198 660.0 73.037697 157.0 83.048897 291.0 85.027802 319.0 85.064598 283.0 87.007103 540.0 87.043999 222.0 96.958801 331.0 97.027802 261.0 97.063698 207.0 99.0065 190.0 99.044296 288.0 109.063301 319.0 111.043404 222.0 111.079399 206.0 113.023003 251.0 115.037102 208.0 125.096603 280.0 135.078094 211.0 137.096802 220.0 139.075195 274.0 163.111298 277.0 177.127808 227.0 217.1577 241.0 261.183502 364.0 279.196594 301.0 323.184906 350.0 367.180389 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342119 PEPMASS=613.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100904 D-(-)-Mannitol|Mannite|Cordycepic acid|Manita|Manicol|Mannidex|Osmosal|Diosmol|Isotol|Mannigen|Mannitolum|Resectisol|Manna sugar|1,2,3,4,5,6-Hexanehexol|Osmitrol (delta mass: 432.1281 Da; putative annotation: N/A; putative formula: C19H20N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:2277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342119 SCANS=20580 51.003201 139.0 51.834 154.0 69.033203 319.0 71.012299 370.0 89.023003 537.0 101.023003 419.0 119.0336 325.0 121.028397 741.0 179.055099 368.0 181.070801 683.0 192.707901 194.0 223.061096 308.0 228.190308 184.0 241.603394 191.0 260.251892 170.0 370.205414 201.0 371.099487 339.0 403.125305 999.0 479.652893 224.0 529.72998 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342120 PEPMASS=505.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 168.026 Da; putative annotation: N/A; putative formula: C8H10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342120 SCANS=20581 119.034203 46.0 122.040604 139.0 149.067307 204.0 160.015198 635.0 161.017502 106.0 161.027603 186.0 175.033798 969.0 175.0513 305.0 255.159897 201.0 337.106293 999.0 505.252289 282.0 505.274414 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342121 PEPMASS=246.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 60.0259 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.30.LWS1_neg:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342121 SCANS=20582 144.082199 14.0 170.060501 12.0 171.068405 28.0 172.075104 46.0 184.077606 13.0 185.086502 21.0 186.092804 999.0 186.317001 10.0 187.0961 180.0 188.099106 17.0 209.087601 16.0 210.092499 37.0 228.103394 192.0 229.101807 21.0 246.114105 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342122 PEPMASS=855.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 352.1025 Da; putative annotation: N/A; putative formula: C15H20N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342122 SCANS=20583 78.161697 32.0 83.013298 115.0 83.129501 39.0 85.029198 262.0 87.008301 134.0 89.024101 263.0 95.014099 40.0 97.029198 213.0 99.008904 36.0 101.0243 969.0 110.364403 33.0 112.255798 31.0 113.024498 521.0 119.035103 159.0 125.024498 60.0 127.0401 44.0 131.035004 350.0 143.035294 232.0 150.976303 37.0 161.024994 45.0 161.0457 999.0 169.943893 34.0 179.056305 459.0 221.067001 188.0 245.066498 131.0 263.078796 177.0 282.698608 37.0 323.099304 185.0 341.109711 73.0 395.121399 60.0 421.031586 49.0 467.141693 150.0 485.15329 270.0 511.529205 34.0 527.161987 186.0 587.183899 68.0 599.186829 158.0 647.2005 158.0 659.203918 67.0 670.659973 37.0 698.869507 36.0 731.228088 135.0 809.257019 722.0 809.760925 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342123 PEPMASS=591.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 366.2414 Da; putative annotation: N/A; putative formula: C22H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342123 SCANS=20584 71.012299 151.0 72.9916 98.0 73.050499 60.0 75.007301 432.0 78.831902 60.0 78.957603 68.0 83.011902 77.0 85.028 158.0 87.007301 192.0 87.043602 195.0 96.008102 70.0 103.001602 68.0 111.007103 170.0 113.0233 175.0 115.714104 61.0 129.018005 256.0 140.033798 350.0 153.401001 62.0 177.979401 73.0 181.122299 231.0 262.353302 71.0 335.223389 426.0 365.234314 540.0 481.530914 72.0 545.120422 84.0 573.288879 317.0 591.303589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342124 PEPMASS=346.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 167.0139 Da; putative annotation: N/A; putative formula: C7H6NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342124 SCANS=20585 52.345798 16.0 57.104 19.0 57.2104 20.0 59.012402 105.0 61.987 50.0 65.1604 17.0 68.4412 20.0 71.012497 140.0 73.802597 18.0 86.332802 21.0 89.023102 335.0 101.023201 100.0 113.022903 44.0 116.070396 29.0 119.033302 181.0 120.752701 21.0 143.033905 83.0 156.099594 21.0 161.044693 42.0 174.907104 42.0 177.526398 22.0 179.055298 612.0 212.849396 20.0 224.9207 34.0 225.919006 86.0 248.9729 224.0 268.910706 257.0 269.909698 999.0 269.940887 45.0 270.911591 325.0 276.639801 21.0 313.936188 86.0 345.226898 100.0 346.182007 39.0 346.231689 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342125 PEPMASS=285.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 110.0739 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342125 SCANS=20586 57.0336 231.0 59.012798 388.0 71.012901 303.0 73.028603 263.0 83.0494 197.0 85.028503 506.0 87.007599 276.0 87.044403 181.0 97.028503 184.0 97.065102 163.0 99.043999 405.0 101.023598 130.0 109.028702 126.0 109.064796 301.0 111.043999 273.0 113.0597 184.0 115.038902 161.0 121.064796 196.0 123.044296 263.0 125.059799 387.0 127.039497 177.0 135.081207 156.0 137.059998 393.0 139.0392 128.0 139.075394 292.0 141.054901 215.0 147.043701 133.0 149.060501 188.0 151.075897 246.0 153.054794 216.0 153.0914 136.0 155.070206 138.0 161.095993 166.0 165.055801 175.0 165.0914 183.0 167.070602 267.0 177.091003 141.0 179.071594 259.0 179.107605 156.0 191.070999 137.0 193.086105 178.0 195.103394 136.0 205.087708 179.0 205.123199 152.0 223.098297 200.0 285.006409 143.0 285.059906 220.0 285.096802 906.0 285.134796 999.0 285.169708 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342126 PEPMASS=450.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 (delta mass: 162.0495 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342126 SCANS=20587 61.987701 164.0 63.9921 24.0 112.987999 11.0 125.024498 50.0 126.028 15.0 152.012604 16.0 166.027298 12.0 230.035797 15.0 243.102905 30.0 244.106003 69.0 269.081909 10.0 270.08609 22.0 287.09259 379.0 288.096008 999.0 330.107788 11.0 450.093109 202.0 450.149811 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342127 PEPMASS=189.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 25.9419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:95 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342127 SCANS=20588 55.017601 537.0 56.375301 49.0 57.033199 200.0 59.012501 164.0 60.827099 54.0 62.4053 59.0 65.321404 54.0 69.033501 116.0 70.188797 210.0 70.932297 47.0 71.012299 283.0 71.049004 159.0 72.991699 154.0 73.028099 357.0 75.007401 90.0 75.910896 50.0 78.9534 88.0 78.957703 939.0 79.226799 50.0 79.956001 155.0 80.963699 122.0 82.057098 61.0 83.012497 999.0 83.049004 323.0 85.028198 177.0 87.007301 129.0 87.0439 57.0 97.028 113.0 99.007401 515.0 101.023102 381.0 106.181297 48.0 109.028 133.0 109.039497 64.0 112.630501 50.0 115.038597 58.0 125.022903 66.0 127.002098 529.0 127.038696 149.0 145.049301 202.0 161.023499 72.0 171.028397 150.0 188.863297 151.0 189.003906 278.0 189.018906 70.0 189.039001 431.0 189.055496 105.0 189.074799 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342128 PEPMASS=181.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 20.0894 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342128 SCANS=20589 52.814301 171.0 55.464401 157.0 56.801899 153.0 59.013199 374.0 62.063801 168.0 63.887402 158.0 69.766296 154.0 71.013298 290.0 71.2397 179.0 73.029198 277.0 77.499298 167.0 87.8312 179.0 93.836998 187.0 98.971802 274.0 101.024597 549.0 102.780701 168.0 113.024597 227.0 113.9916 188.0 127.815903 175.0 134.158493 168.0 137.024902 424.0 139.077393 230.0 151.004807 304.0 161.045395 946.0 166.027496 999.0 181.051498 484.0 181.0728 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342129 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342129 SCANS=20590 53.333401 35.0 56.300598 33.0 59.012798 793.0 60.129101 29.0 71.012703 321.0 72.991997 36.0 73.337601 32.0 73.433296 28.0 75.007698 999.0 78.094002 37.0 87.007599 37.0 88.986702 41.0 89.0233 300.0 98.259102 34.0 101.023399 510.0 108.944099 31.0 110.778297 29.0 113.023102 36.0 115.494499 29.0 119.033897 350.0 125.741699 30.0 160.215393 35.0 196.393997 31.0 218.998505 62.0 227.820404 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342130 PEPMASS=721.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 380.0694 Da; putative annotation: N/A; putative formula: C25H16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342130 SCANS=20591 59.012501 98.0 67.6717 84.0 82.1306 77.0 87.3992 74.0 89.023003 104.0 124.488098 77.0 128.650406 81.0 152.519608 71.0 173.044495 327.0 179.033493 85.0 189.006302 84.0 191.055405 352.0 218.569595 85.0 223.695908 78.0 229.012802 102.0 231.065994 650.0 275.055511 190.0 298.425507 88.0 338.040894 86.0 339.049591 141.0 339.084686 432.0 341.102814 765.0 385.091614 388.0 541.133179 114.0 559.145508 999.0 721.171387 421.0 721.436584 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342131 PEPMASS=1239.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1078.475 Da; putative annotation: N/A; putative formula: C82H62O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_GG2_01_3232:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342131 SCANS=20592 71.014603 336.0 85.028603 82.0 86.001503 116.0 87.014702 228.0 99.011803 124.0 101.025803 519.0 109.028397 70.0 113.024002 638.0 121.952904 78.0 125.023499 217.0 131.037903 115.0 143.037796 503.0 149.043503 61.0 161.0457 642.0 162.049393 75.0 191.040604 130.0 203.057999 78.0 210.9944 65.0 221.0625 115.0 245.073303 65.0 280.000488 62.0 283.012787 72.0 293.082397 109.0 316.992615 100.0 331.235107 87.0 344.038086 108.0 353.104492 60.0 443.27771 70.0 473.259399 48.0 507.282806 59.0 541.234314 44.0 553.272583 62.0 605.331177 390.0 606.368713 52.0 628.0896 32.0 713.361572 74.0 737.224915 68.0 766.363586 76.0 899.437622 105.0 1061.488892 177.0 1062.49585 42.0 1099.387451 51.0 1146.434448 51.0 1191.501221 34.0 1192.720581 42.0 1193.021729 33.0 1193.529053 999.0 1194.539185 542.0 1195.539795 98.0 1217.546143 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342132 PEPMASS=304.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 135.0085 Da; putative annotation: N/A; putative formula: C3H6NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342132 SCANS=20593 41.998402 133.0 56.014301 15.0 71.992599 52.0 74.0075 212.0 82.031303 112.0 100.004204 288.0 128.035507 730.0 151.049194 455.0 169.061493 999.0 175.016693 54.0 185.0354 434.0 203.046906 234.0 286.046295 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342133 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 137.8332 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342133 SCANS=20594 59.0131 206.0 71.013901 360.0 73.028702 214.0 78.960602 172.0 79.956703 248.0 85.029297 233.0 89.024002 701.0 96.959602 922.0 101.024498 999.0 103.003502 244.0 109.029297 191.0 113.0242 286.0 117.035202 153.0 119.0345 159.0 119.050003 213.0 125.023804 483.0 134.037003 220.0 135.046295 327.0 145.029404 868.0 151.003998 481.0 151.039398 193.0 152.994995 188.0 153.092102 226.0 160.017105 280.0 161.026093 267.0 161.039505 128.0 161.048996 259.0 163.039902 322.0 165.057205 445.0 167.033905 217.0 171.1017 321.0 173.042007 140.0 175.038605 639.0 179.036499 288.0 179.067398 145.0 181.049805 227.0 183.139206 192.0 191.056793 405.0 193.049805 390.0 195.066406 429.0 215.164093 147.0 233.087708 156.0 273.076385 136.0 301.035889 169.0 327.216492 182.0 329.234009 419.0 331.251312 173.0 411.204803 205.0 469.161102 346.0 487.346588 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342134 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.073 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:9557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342134 SCANS=20595 59.012901 404.0 71.013 313.0 85.028503 319.0 89.023399 146.0 100.279999 108.0 101.023697 182.0 101.713799 128.0 113.023903 174.0 158.863098 114.0 163.060593 999.0 163.408096 100.0 179.066696 103.0 201.688995 118.0 221.768494 189.0 248.973007 631.0 249.040695 405.0 249.076004 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342135 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:3546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342135 SCANS=20596 59.013 471.0 71.012802 304.0 89.023399 999.0 101.0233 208.0 101.716698 133.0 113.023697 471.0 128.033997 171.0 131.034195 406.0 133.178299 141.0 147.199097 118.0 149.044907 738.0 179.059799 134.0 191.055893 157.0 210.495102 118.0 222.345398 152.0 271.680786 149.0 316.289001 132.0 322.427704 128.0 517.090881 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342136 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 108.1035 Da; putative annotation: N/A; putative formula: C7H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F4:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342136 SCANS=20597 52.260399 99.0 52.481201 111.0 58.2355 107.0 59.013199 192.0 62.464401 93.0 65.321602 115.0 72.545502 122.0 75.008202 265.0 115.076599 161.0 121.029503 999.0 125.096901 311.0 125.175903 117.0 134.721802 112.0 150.310303 116.0 155.108704 159.0 171.102707 183.0 187.098907 171.0 201.113693 360.0 206.228699 131.0 215.129105 219.0 313.237396 203.0 371.203613 244.0 371.244507 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342137 PEPMASS=507.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:9835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342137 SCANS=20598 57.755001 160.0 59.013199 785.0 66.533401 206.0 71.013298 576.0 73.604698 194.0 74.011398 222.0 74.135201 194.0 89.024101 623.0 91.914703 308.0 99.453201 208.0 101.0242 472.0 108.912102 247.0 113.0242 455.0 118.454102 215.0 125.0243 365.0 126.904503 260.0 133.151001 209.0 142.567703 209.0 153.940399 192.0 169.014297 590.0 174.955795 494.0 193.9142 224.0 215.860306 213.0 295.134399 680.0 300.998108 211.0 304.912415 382.0 313.145111 412.0 426.642303 226.0 475.198212 999.0 476.201691 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342138 PEPMASS=535.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 386.2299 Da; putative annotation: N/A; putative formula: C20H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:12048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342138 SCANS=20599 53.449001 120.0 59.013199 686.0 64.681396 120.0 68.953201 111.0 71.013199 487.0 71.4104 124.0 73.0289 176.0 75.262199 122.0 77.754898 129.0 79.424797 121.0 82.420303 133.0 83.013199 130.0 85.029099 321.0 89.024101 292.0 91.9142 200.0 94.945297 150.0 99.008598 256.0 101.0242 999.0 112.985497 586.0 113.024597 315.0 120.427101 128.0 120.713203 124.0 131.034805 665.0 161.045395 387.0 174.415695 173.0 197.8862 132.0 215.279999 149.0 273.842499 158.0 295.191193 135.0 332.877808 155.0 357.22879 782.0 358.231995 163.0 369.919495 150.0 451.979187 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342139 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 176.0681 Da; putative annotation: N/A; putative formula: C7H12O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342139 SCANS=20600 59.012501 154.0 71.012497 86.0 73.028198 66.0 78.957703 172.0 83.012604 60.0 85.028099 100.0 89.022697 28.0 96.9683 22.0 99.007401 32.0 101.023102 272.0 104.025299 37.0 109.028198 69.0 111.007301 37.0 113.022903 56.0 121.028198 122.0 122.0364 24.0 123.007401 65.0 127.002403 34.0 133.028 25.0 135.0439 275.0 136.987 28.0 137.0233 146.0 138.031006 79.0 139.002701 82.0 148.015396 63.0 152.994995 31.0 153.018097 37.0 153.054504 286.0 154.026001 27.0 161.044296 22.0 164.083298 133.0 165.091202 41.0 166.997604 66.0 171.005295 45.0 176.010498 510.0 177.018204 266.0 179.034103 88.0 181.013199 156.0 182.021103 136.0 183.028702 68.0 189.054306 22.0 193.070999 52.0 195.029099 150.0 197.044693 999.0 225.039795 122.0 270.089813 28.0 285.064606 21.0 285.11319 58.0 358.0914 70.0 373.113007 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342140 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 14.0153 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_B:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342140 SCANS=20601 58.0284 66.0 59.0317 14.0 144.044403 121.0 145.047806 240.0 146.050507 24.0 160.035004 12.0 178.045898 13.0 216.089905 85.0 217.093506 999.0 218.095901 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342141 PEPMASS=542.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 363.0849 Da; putative annotation: N/A; putative formula: C11H17N5O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_28_HILICneg:scan:14032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342141 SCANS=20602 40.520599 223.0 59.014 753.0 71.014503 300.0 71.501701 208.0 73.0298 608.0 89.024696 690.0 97.030403 332.0 101.025002 849.0 106.993301 211.0 113.0242 249.0 161.0466 999.0 162.049896 583.0 179.055893 585.0 180.060196 295.0 183.288696 199.0 185.134796 210.0 220.812698 226.0 221.067307 490.0 222.070404 440.0 307.060211 217.0 342.111694 299.0 381.979492 243.0 382.064301 250.0 384.125702 635.0 458.738892 221.0 542.139526 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342142 PEPMASS=381.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 220.0499 Da; putative annotation: N/A; putative formula: C11H4N6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342142 SCANS=20603 59.012798 999.0 71.012802 732.0 72.992104 715.0 73.028503 546.0 78.958 503.0 80.964203 570.0 83.012802 237.0 85.028503 568.0 87.007896 720.0 89.023499 465.0 96.959198 450.0 97.028503 265.0 99.007797 284.0 99.044098 269.0 99.924797 275.0 100.039497 616.0 101.023399 754.0 103.919098 284.0 107.049301 223.0 111.007896 257.0 111.044197 237.0 112.039497 916.0 112.984596 226.0 113.023499 825.0 113.042603 249.0 115.038902 199.0 116.927498 295.0 121.065102 220.0 122.060303 214.0 123.044296 213.0 124.039597 288.0 125.060097 199.0 127.0392 280.0 128.0345 243.0 137.060104 255.0 139.039307 220.0 143.034103 349.0 147.080597 196.0 163.075699 295.0 177.076202 241.0 189.091599 264.0 202.071594 258.0 205.0867 223.0 233.081406 195.0 233.1185 217.0 277.108612 258.0 338.123596 266.0 339.10849 247.0 339.129211 247.0 381.159088 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342143 PEPMASS=837.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 644.3593 Da; putative annotation: N/A; putative formula: C35H53N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342143 SCANS=20604 59.012798 486.0 59.482498 135.0 61.886501 141.0 64.439102 163.0 66.576103 149.0 69.989899 132.0 71.012802 403.0 72.991997 436.0 73.028503 178.0 73.082298 152.0 73.105103 172.0 73.108002 137.0 73.190598 191.0 75.007698 415.0 76.414299 161.0 82.023399 176.0 85.028503 630.0 98.293701 167.0 99.007698 389.0 102.955803 161.0 103.077202 200.0 112.984901 325.0 113.023399 999.0 119.609703 146.0 150.933701 164.0 151.987106 264.0 193.034897 482.0 198.800705 180.0 211.9879 328.0 325.6922 139.0 351.056213 448.0 396.641693 163.0 507.549713 151.0 512.248413 156.0 580.916199 152.0 822.889587 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342144 PEPMASS=855.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 510.21 Da; putative annotation: N/A; putative formula: C25H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342144 SCANS=20605 121.0289 12.0 122.036697 18.0 123.044296 15.0 134.036499 66.0 135.044006 97.0 136.339401 10.0 146.036194 70.0 149.059799 445.0 150.063507 16.0 151.699707 11.0 161.059799 129.0 164.046997 80.0 165.054596 452.0 165.071198 23.0 166.062103 113.0 167.070297 757.0 168.0737 24.0 173.468994 13.0 173.493195 16.0 173.514801 26.0 173.542603 173.0 173.568695 24.0 173.6138 14.0 177.054794 23.0 179.070297 999.0 179.086502 17.0 180.073502 43.0 193.086395 30.0 221.080902 251.0 239.091202 48.0 295.095612 15.0 296.104004 23.0 297.109009 15.0 312.099487 150.0 315.122803 217.0 316.124786 19.0 327.122406 445.0 328.124512 35.0 345.132812 148.0 363.14389 786.0 364.147095 44.0 848.741882 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342145 PEPMASS=313.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 73.0022 Da; putative annotation: N/A; putative formula: C2H3NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342145 SCANS=20606 57.7472 61.0 69.468201 61.0 75.949699 57.0 75.950401 65.0 77.603996 70.0 77.604698 65.0 78.035004 56.0 78.035698 66.0 78.036301 57.0 80.952301 56.0 80.953003 64.0 91.0205 74.0 91.021301 107.0 91.022102 108.0 91.023003 75.0 99.7929 56.0 99.7938 69.0 99.7948 58.0 102.876602 68.0 102.877602 72.0 141.669601 59.0 141.671204 71.0 141.672806 59.0 186.000702 75.0 186.003098 85.0 186.0056 66.0 210.050201 171.0 210.053101 319.0 210.056 442.0 210.058899 359.0 210.061798 204.0 210.064697 60.0 238.832306 67.0 238.8358 79.0 238.839203 66.0 240.044296 195.0 240.047806 509.0 240.0513 852.0 240.054794 999.0 240.058395 713.0 240.061905 388.0 240.065399 122.0 242.089096 81.0 242.092697 87.0 242.096298 67.0 269.049408 150.0 269.053589 259.0 269.057709 337.0 269.06189 270.0 269.066101 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342146 PEPMASS=314.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Val (delta mass: 99.0691 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:22_b1t2_Nrp:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342146 SCANS=20607 59.2635 13.0 63.0466 14.0 64.103203 14.0 65.222 15.0 71.710098 22.0 78.347397 15.0 100.075203 27.0 115.0867 72.0 116.070801 999.0 122.0606 13.0 123.064003 18.0 167.117996 25.0 169.133896 44.0 171.149796 317.0 197.129196 158.0 202.087296 23.0 214.154907 15.0 215.141006 21.0 246.077805 35.0 259.154388 16.0 270.218811 302.0 314.209015 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342147 PEPMASS=821.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 612.3534 Da; putative annotation: N/A; putative formula: C34H44N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342147 SCANS=20608 57.033798 20.0 59.013 999.0 70.0933 16.0 71.013 562.0 72.674797 14.0 72.992302 30.0 73.028603 195.0 75.007896 21.0 81.0336 15.0 83.0131 86.0 85.028603 211.0 87.007896 27.0 89.023598 575.0 95.0131 39.0 97.028603 28.0 99.008003 63.0 100.016098 16.0 101.023598 685.0 103.039299 61.0 111.008003 65.0 113.023598 402.0 115.039299 15.0 119.034203 318.0 124.016197 18.0 125.023697 53.0 127.039299 24.0 129.0186 49.0 131.034393 28.0 135.029602 27.0 141.019104 19.0 143.034195 96.0 147.029297 24.0 149.044601 24.0 153.2202 14.0 159.029297 64.0 160.830505 15.0 161.044907 190.0 163.061096 42.0 179.055893 34.0 191.018707 14.0 195.792099 16.0 222.348297 15.0 303.492188 21.0 303.513794 50.0 467.30191 162.0 611.344604 43.0 629.355286 359.0 696.799988 19.0 716.849182 17.0 775.414185 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342148 PEPMASS=274.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 95.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Plasma-1:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342148 SCANS=20609 59.013901 851.0 71.013901 95.0 87.008797 226.0 89.0242 542.0 101.022499 80.0 103.039703 285.0 113.024002 418.0 114.055099 187.0 116.072098 139.0 117.019096 331.0 119.033997 495.0 131.033997 113.0 134.024307 76.0 135.028397 238.0 141.019104 157.0 143.0336 174.0 147.029907 272.0 161.045502 524.0 163.061096 101.0 165.003799 119.0 166.010696 108.0 167.021301 999.0 173.011093 78.0 173.093002 131.0 179.055801 481.0 189.003601 518.0 189.042892 109.0 191.101105 128.0 201.005096 84.0 201.024597 145.0 202.984497 141.0 207.048996 673.0 208.051895 134.0 217.004807 491.0 221.071701 123.0 222.105301 79.0 238.080399 92.0 239.0784 128.0 240.960602 82.0 245.060196 78.0 250.146896 146.0 255.236099 633.0 256.095001 327.0 257.084808 79.0 267.074585 113.0 269.251312 114.0 270.997589 125.0 272.003113 218.0 273.039001 87.0 274.061188 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342149 PEPMASS=719.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 526.2621 Da; putative annotation: N/A; putative formula: C36H34N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342149 SCANS=20610 72.990601 163.0 72.991203 276.0 72.991798 346.0 72.992401 260.0 72.992996 147.0 89.022202 149.0 89.023003 186.0 101.022797 168.0 103.0009 157.0 103.0019 249.0 103.002899 258.0 103.003799 169.0 113.021698 219.0 113.022903 326.0 113.024002 301.0 113.025101 188.0 193.029099 382.0 193.031693 702.0 193.034195 985.0 193.036804 838.0 193.039307 506.0 193.041794 200.0 360.195892 196.0 360.202393 506.0 360.208893 841.0 360.215393 999.0 360.221893 721.0 360.228394 398.0 393.147888 195.0 393.155304 185.0 403.201202 188.0 403.208801 380.0 403.216492 580.0 403.224213 562.0 403.231903 357.0 403.239594 167.0 447.232208 172.0 447.241211 274.0 447.250214 287.0 447.259094 188.0 575.229797 390.0 575.24292 700.0 575.25592 957.0 575.268982 790.0 575.282104 471.0 575.295227 174.0 719.266907 179.0 719.285217 291.0 719.303528 325.0 719.321777 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342150 PEPMASS=379.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 38.1598 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A1_blank_blank_170406035709_170527123246:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342150 SCANS=20611 56.459801 26.0 57.749401 27.0 59.013199 135.0 61.305801 26.0 71.0131 139.0 75.0504 30.0 76.065804 33.0 81.327904 33.0 87.901299 32.0 89.0243 62.0 92.517998 28.0 94.886299 29.0 101.024498 57.0 113.024696 54.0 125.097298 31.0 132.039795 31.0 151.705307 32.0 217.029694 39.0 313.255493 57.0 333.265686 999.0 341.111786 218.0 379.086304 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342151 PEPMASS=337.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 169.0494 Da; putative annotation: N/A; putative formula: C6H7N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S2_W1:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342151 SCANS=20612 61.988899 372.0 87.009201 41.0 108.045502 91.0 119.050102 64.0 121.055 104.0 122.061699 242.0 134.024399 34.0 135.031601 373.0 136.038406 26.0 138.0569 369.0 143.088394 35.0 148.038696 18.0 149.044907 116.0 150.032501 54.0 150.057007 999.0 166.049301 216.0 168.066803 846.0 177.040802 292.0 187.059402 40.0 187.134201 40.0 219.079193 216.0 301.110992 76.0 301.132904 76.0 337.113495 67.0 337.127106 40.0 337.145203 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342152 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 312.1575 Da; putative annotation: N/A; putative formula: C16H24O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342152 SCANS=20613 53.942902 42.0 55.985401 47.0 59.0131 127.0 60.527599 43.0 71.013298 88.0 73.927498 43.0 77.728104 43.0 78.959099 45.0 84.103401 41.0 96.724503 49.0 98.954498 44.0 101.024498 58.0 113.024597 65.0 117.714302 62.0 122.969597 135.0 130.443298 54.0 137.024902 155.0 138.032501 66.0 139.004395 63.0 149.060593 62.0 152.048203 499.0 153.056107 165.0 167.071503 999.0 177.055801 53.0 179.071396 255.0 181.014694 106.0 182.022202 171.0 182.037903 52.0 197.0457 755.0 209.063904 51.0 313.129211 65.0 326.066895 82.0 341.088501 567.0 408.780487 64.0 509.165985 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342153 PEPMASS=650.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 489.2563 Da; putative annotation: N/A; putative formula: C28H35N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8333:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342153 SCANS=20614 74.982903 33.0 87.014198 72.0 101.025398 222.0 113.023102 461.0 125.024902 226.0 131.034195 455.0 132.038605 110.0 143.035294 89.0 149.0457 151.0 159.031998 205.0 161.045197 999.0 173.049301 114.0 191.054199 630.0 215.060501 55.0 321.080688 50.0 323.09201 124.0 323.127808 75.0 393.860199 70.0 425.126495 60.0 459.389404 117.0 472.764191 125.0 511.373901 60.0 538.808289 93.0 602.174377 29.0 604.13562 28.0 604.330688 195.0 604.81488 107.0 621.448425 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342154 PEPMASS=483.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 140.0128 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342154 SCANS=20615 57.0331 31.0 59.012402 198.0 69.033203 60.0 71.012398 337.0 72.991501 15.0 73.028099 42.0 83.012398 60.0 85.028099 554.0 87.007401 971.0 89.023102 345.0 95.012398 74.0 97.028198 572.0 99.007103 55.0 101.023102 216.0 103.038803 69.0 109.028397 41.0 111.007401 35.0 113.023201 608.0 114.031197 29.0 115.002502 171.0 115.038803 135.0 119.033699 165.0 123.044197 32.0 125.0233 129.0 127.038902 101.0 129.017899 47.0 131.033997 57.0 139.002502 94.0 142.050201 52.0 143.033997 26.0 151.039307 68.0 157.013504 453.0 161.045105 108.0 169.049896 39.0 174.088104 26.0 175.024399 316.0 177.055206 35.0 179.034607 31.0 179.055405 37.0 205.0513 23.0 217.035599 999.0 217.057007 17.0 221.067307 25.0 223.062103 16.0 241.036194 83.0 285.062988 61.0 363.096191 16.0 421.100708 476.0 447.116608 191.0 465.126007 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342155 PEPMASS=415.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 264.0096 Da; putative annotation: N/A; putative formula: C5H8N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342155 SCANS=20616 59.012299 178.0 71.012299 266.0 73.027901 61.0 74.023201 70.0 79.955902 212.0 80.963699 437.0 85.028503 73.0 87.0075 107.0 89.022903 407.0 91.0383 53.0 92.6576 53.0 92.662102 65.0 99.055298 64.0 100.039597 161.0 101.023201 379.0 110.023804 56.0 110.956902 353.0 113.023201 269.0 114.054802 62.0 119.033997 67.0 126.951698 56.0 127.0504 64.0 128.0345 111.0 130.982498 304.0 131.034393 104.0 147.065308 64.0 149.044495 98.0 151.060699 542.0 153.021606 61.0 158.977798 591.0 161.045105 592.0 162.018997 73.0 166.016693 58.0 167.033905 74.0 181.016495 68.0 185.090698 55.0 191.055801 83.0 196.0728 85.0 222.040405 70.0 253.093506 105.0 255.084396 999.0 256.093811 62.0 268.079712 96.0 271.1091 357.0 283.104492 85.0 289.119812 222.0 299.293213 59.0 327.167389 244.0 356.09201 75.0 369.066498 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342156 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 83.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S080:scan:10696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342156 SCANS=20617 131.016495 47.0 134.038406 47.0 134.061295 141.0 135.0457 188.0 160.042694 51.0 178.051102 999.0 179.063507 598.0 181.014206 110.0 181.047501 164.0 217.071198 60.0 256.0289 65.0 257.138885 131.0 258.000793 587.0 260.053802 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342157 PEPMASS=468.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 127.0721 Da; putative annotation: N/A; putative formula: CH5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8479:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342157 SCANS=20618 101.024002 81.0 119.034599 77.0 161.043304 180.0 164.4608 46.0 178.848602 33.0 179.057495 593.0 188.061096 308.0 203.061203 57.0 221.065796 343.0 245.072906 52.0 260.115295 39.0 263.076691 239.0 323.10199 999.0 422.170197 626.0 422.2164 107.0 441.273285 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342158 PEPMASS=561.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 220.0581 Da; putative annotation: N/A; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:5365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342158 SCANS=20619 59.008801 245.0 60.992199 70.0 61.989498 82.0 71.004898 82.0 73.027603 70.0 78.913696 70.0 89.0224 245.0 97.0261 82.0 101.0243 164.0 101.198097 70.0 113.029099 82.0 119.029503 82.0 141.016006 82.0 143.030807 164.0 149.022202 82.0 159.016693 82.0 161.046997 783.0 161.693298 70.0 162.516403 70.0 169.4142 70.0 172.9021 70.0 179.054199 999.0 184.977402 70.0 203.7341 70.0 204.024994 70.0 217.093506 70.0 221.060394 245.0 227.087494 70.0 230.074997 70.0 232.964005 70.0 234.003403 70.0 246.976501 82.0 263.080109 164.0 281.08551 327.0 298.940186 82.0 336.87149 82.0 337.867889 82.0 341.099487 479.0 353.085785 82.0 387.122101 164.0 392.917297 82.0 400.888489 82.0 435.017792 82.0 471.953613 82.0 479.109711 82.0 531.069214 70.0 552.197571 70.0 555.021484 70.0 561.097107 82.0 561.263611 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342159 PEPMASS=507.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 326.1369 Da; putative annotation: N/A; putative formula: C19H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run933:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342159 SCANS=20620 71.013802 41.0 73.029404 27.0 85.029404 11.0 89.024399 146.0 99.008797 11.0 101.024399 173.0 103.0401 44.0 113.024498 23.0 115.040199 23.0 119.035004 52.0 125.024498 41.0 131.035004 51.0 143.035004 60.0 145.050705 23.0 149.045593 119.0 161.045593 13.0 163.061203 392.0 167.107803 29.0 179.056198 17.0 191.056198 19.0 202.078796 23.0 205.071793 126.0 221.066803 11.0 233.066803 35.0 265.092987 58.0 275.077515 16.0 293.087891 213.0 311.098511 43.0 325.114288 14.0 461.204102 86.0 461.239288 751.0 507.244507 999.0 507.278992 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342160 PEPMASS=404.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060"" (delta mass: 62.987 Da; putative annotation: N/A; putative formula: H2NOP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run824:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342160 SCANS=20621 89.024399 12.0 135.045303 18.0 161.024506 520.0 167.035095 21.0 168.038406 17.0 179.035004 133.0 202.078796 104.0 202.101303 10.0 203.035202 14.0 208.037796 11.0 209.041107 12.0 223.061295 34.0 224.064697 69.0 341.087799 999.0 404.082092 22.0 404.127899 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342161 PEPMASS=391.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 194.1106 Da; putative annotation: N/A; putative formula: C15H14)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342161 SCANS=20622 49.642799 92.0 54.444401 61.0 54.598202 63.0 54.981499 101.0 58.0937 81.0 64.469704 97.0 83.189499 85.0 87.093903 88.0 90.829803 76.0 100.399803 61.0 104.339302 85.0 113.041298 67.0 123.016197 112.0 125.036797 101.0 129.584396 76.0 138.035797 126.0 138.134598 72.0 143.027893 79.0 152.037796 76.0 153.056793 173.0 171.860504 72.0 182.0159 141.0 182.079193 63.0 185.110596 79.0 188.138504 61.0 196.9245 58.0 197.044296 999.0 197.527496 81.0 198.045395 130.0 199.053299 135.0 200.014404 58.0 201.9944 81.0 209.890503 70.0 211.032593 76.0 212.033401 92.0 216.942398 61.0 231.050797 97.0 239.117401 67.0 241.087097 58.0 259.105804 58.0 269.051208 63.0 279.746399 58.0 286.018402 88.0 299.076996 81.0 312.08551 61.0 316.085388 106.0 343.103394 58.0 349.220093 76.0 362.023804 63.0 389.14151 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342162 PEPMASS=627.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 474.116 Da; putative annotation: N/A; putative formula: C28H28O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342162 SCANS=20623 57.033901 161.0 65.002602 128.0 83.013298 105.0 93.034698 53.0 95.013802 55.0 105.019402 128.0 107.014 271.0 109.029503 134.0 121.029503 52.0 124.016502 46.0 125.024498 999.0 133.029694 177.0 135.045303 63.0 137.024506 150.0 139.040405 51.0 147.008896 163.0 149.024597 81.0 151.003799 875.0 152.011902 74.0 153.019394 458.0 161.024399 271.0 163.003403 82.0 165.019608 86.0 167.035797 44.0 175.003799 446.0 175.039993 91.0 176.010696 49.0 177.019394 147.0 178.998596 291.0 189.054596 99.0 191.035202 134.0 193.014297 939.0 199.039703 61.0 209.069305 43.0 213.056503 61.0 215.035095 122.0 217.050293 177.0 241.052002 60.0 255.029907 46.0 256.298096 46.0 257.047211 63.0 285.039886 140.0 301.034912 183.0 319.047089 287.0 332.304504 44.0 447.091003 89.0 465.102112 109.0 487.088409 188.0 609.125671 362.0 627.134888 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342163 PEPMASS=661.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 498.1995 Da; putative annotation: N/A; putative formula: C18H34N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342163 SCANS=20624 59.012501 580.0 71.012398 371.0 73.028099 127.0 78.957497 203.0 83.012299 226.0 87.0075 76.0 87.043701 88.0 89.022903 584.0 96.958702 665.0 96.968201 999.0 98.954399 251.0 98.962601 84.0 101.023201 449.0 113.023003 301.0 117.054398 291.0 119.0336 182.0 125.023102 147.0 131.294205 87.0 134.562698 70.0 143.033401 117.0 145.049393 266.0 154.813202 75.0 156.924103 109.0 161.044495 121.0 179.056 172.0 201.076096 220.0 219.087402 146.0 221.066299 228.0 279.109497 191.0 284.056 95.0 508.797485 79.0 577.026123 88.0 590.30188 104.0 661.255676 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342164 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342164 SCANS=20625 59.013 401.0 59.2094 149.0 62.017899 173.0 71.012802 181.0 72.992104 532.0 73.028603 375.0 75.007698 174.0 83.0495 185.0 85.028702 309.0 87.007896 276.0 87.043999 173.0 89.023499 160.0 97.3507 168.0 99.044701 211.0 102.335503 150.0 113.059799 281.0 123.044701 181.0 123.081001 159.0 125.059799 449.0 127.039497 212.0 127.075699 171.0 130.2444 139.0 134.828796 152.0 139.039993 184.0 151.0755 253.0 169.0858 208.0 222.863998 428.0 271.081909 245.0 271.116699 386.0 289.097504 808.0 289.127502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342165 PEPMASS=521.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 180.0405 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342165 SCANS=20626 57.457199 110.0 59.012299 319.0 61.394001 92.0 61.9869 429.0 71.012299 427.0 73.028297 96.0 75.138702 100.0 84.7024 94.0 85.027802 119.0 87.187698 120.0 89.022797 314.0 101.022797 375.0 113.023003 244.0 135.0439 176.0 137.0233 161.0 137.803299 111.0 147.273407 111.0 151.039001 272.0 153.054398 194.0 165.018295 155.0 179.033997 206.0 181.828506 122.0 191.976501 115.0 197.0448 999.0 232.434998 111.0 239.056 399.0 251.071304 127.0 253.071793 636.0 269.676208 114.0 271.197998 115.0 299.077393 131.0 313.093292 251.0 322.991211 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342166 PEPMASS=391.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 214.0477 Da; putative annotation: N/A; putative formula: C9H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342166 SCANS=20627 57.033901 241.0 59.013199 560.0 69.033897 232.0 71.013397 658.0 72.992599 543.0 75.0084 254.0 81.033997 337.0 83.013603 277.0 85.029198 323.0 87.0084 647.0 93.034203 186.0 95.013603 353.0 97.029404 287.0 99.008598 430.0 99.045097 251.0 101.0242 278.0 109.029404 387.0 111.008904 303.0 111.045303 335.0 113.024498 402.0 114.936501 239.0 115.003799 374.0 119.034897 205.0 125.024696 454.0 127.003601 194.0 129.019302 341.0 135.0448 201.0 137.0242 447.0 139.040497 217.0 141.019699 331.0 145.014297 190.0 151.040298 190.0 153.019806 264.0 155.035294 276.0 161.045502 618.0 163.040497 184.0 165.019394 324.0 167.034897 449.0 171.030304 346.0 175.024902 999.0 183.029999 441.0 199.025299 244.0 201.040695 242.0 203.869202 194.0 211.025406 188.0 213.040604 215.0 223.025604 185.0 243.050797 731.0 271.045288 204.0 391.088806 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342167 PEPMASS=131.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 64.0065 Da; putative annotation: N/A; putative formula: C3N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2689:pooled_FRAG_NEG:scan:2697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342167 SCANS=20628 50.002998 149.0 52.606602 34.0 53.119801 33.0 58.010799 32.0 63.498501 33.0 64.018898 106.0 65.014297 513.0 67.029999 968.0 74.725098 30.0 74.8759 34.0 77.014603 50.0 81.045799 220.0 84.682198 31.0 85.065804 32.0 87.044998 63.0 89.014702 643.0 90.010002 173.0 90.017899 50.0 91.030296 999.0 104.025299 67.0 105.045898 260.0 129.675903 36.0 130.029099 82.0 131.036499 961.0 131.044693 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342168 PEPMASS=354.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 175.0629 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342168 SCANS=20629 59.013199 999.0 60.016602 185.0 61.498402 15.0 70.443298 13.0 71.013298 134.0 73.029198 26.0 75.2547 15.0 85.029198 23.0 89.024002 21.0 101.024399 106.0 101.938599 17.0 113.0242 94.0 121.0765 16.0 143.035004 23.0 156.990799 625.0 157.994293 511.0 158.988297 20.0 159.029999 39.0 161.045593 702.0 166.483398 19.0 188.056793 212.0 254.045303 52.0 256.042297 209.0 294.099396 52.0 306.750214 17.0 354.117798 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342169 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 328.1157 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C1:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342169 SCANS=20630 59.013302 52.0 60.355598 34.0 65.520302 33.0 71.013603 83.0 72.752296 35.0 73.850998 36.0 87.008698 46.0 101.024498 71.0 111.009399 68.0 128.461395 42.0 130.003098 55.0 137.024796 138.0 139.650406 44.0 153.020004 174.0 153.056107 246.0 155.036102 53.0 168.042892 999.0 168.056305 60.0 181.014801 186.0 182.023407 185.0 183.031006 154.0 183.066299 328.0 183.080307 37.0 196.0383 80.0 197.0457 794.0 326.065704 106.0 341.086792 459.0 464.178497 42.0 525.161926 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342170 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1779 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342170 SCANS=20631 52.3713 64.0 56.932899 71.0 59.012798 187.0 61.259102 62.0 62.1805 63.0 71.012703 122.0 71.743103 60.0 73.028397 264.0 78.790604 60.0 79.351303 61.0 85.936798 62.0 89.023201 112.0 89.488998 68.0 93.234497 63.0 96.838303 66.0 97.028198 160.0 99.302002 56.0 101.023399 999.0 113.023201 99.0 115.038696 73.0 118.694 59.0 125.355003 58.0 125.810997 68.0 129.499298 71.0 143.033997 157.0 147.454498 62.0 157.032104 59.0 161.044601 517.0 163.060196 243.0 171.778702 61.0 190.522507 72.0 205.071106 119.0 208.066299 62.0 216.932297 127.0 216.942505 73.0 231.755005 76.0 247.081406 317.0 275.424713 71.0 303.498291 141.0 473.856995 76.0 508.341705 87.0 519.24292 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342171 PEPMASS=272.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 102.9794 Da; putative annotation: N/A; putative formula: C2H2NO2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Pooled_Urine_14_NEG:scan:7974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342171 SCANS=20632 71.013 191.0 71.013496 212.0 71.014099 171.0 79.956001 213.0 79.956703 323.0 79.957397 523.0 79.958 350.0 79.958702 161.0 83.012901 136.0 83.013603 193.0 83.014297 184.0 85.030098 142.0 109.027603 189.0 109.028702 416.0 109.0298 558.0 109.0308 433.0 109.031898 188.0 123.042702 265.0 123.043999 478.0 123.045303 631.0 123.0466 481.0 123.047897 266.0 137.020599 178.0 137.022095 417.0 137.023697 672.0 137.025208 697.0 137.026703 450.0 137.028198 209.0 147.242706 135.0 150.031693 149.0 150.033493 144.0 151.0354 210.0 151.037201 529.0 151.039001 876.0 151.040695 999.0 151.042496 701.0 151.044296 374.0 173.264099 151.0 173.266296 143.0 184.006805 188.0 184.009094 241.0 184.011505 222.0 184.013901 145.0 191.766998 138.0 230.992004 204.0 230.9953 303.0 230.998596 321.0 231.001999 243.0 246.909393 148.0 246.913101 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342172 PEPMASS=256.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 86.9794 Da; putative annotation: N/A; putative formula: C2H3NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_73_Top10_NEG:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342172 SCANS=20633 65.0383 67.0 65.038803 165.0 65.039299 231.0 65.039803 193.0 65.040298 112.0 71.013496 66.0 75.007698 84.0 75.008301 110.0 75.008904 108.0 75.009598 79.0 79.956703 92.0 79.957397 102.0 79.958099 81.0 85.027901 77.0 85.028603 174.0 85.029404 238.0 85.030098 199.0 85.030899 118.0 87.008598 80.0 87.0093 74.0 91.019096 65.0 107.049004 149.0 107.050102 222.0 107.051102 198.0 107.0522 114.0 109.027603 62.0 109.028702 82.0 109.0298 79.0 114.993797 84.0 114.994904 103.0 114.996101 87.0 122.0354 140.0 122.036697 231.0 122.038002 248.0 122.039299 163.0 122.040497 76.0 150.029999 83.0 150.031799 116.0 150.033493 116.0 150.035294 84.0 151.035095 146.0 151.036896 464.0 151.038605 800.0 151.040405 999.0 151.042099 747.0 151.0439 426.0 151.0457 145.0 168.0159 76.0 168.017899 74.0 256.239685 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342173 PEPMASS=299.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 150.0355 Da; putative annotation: N/A; putative formula: C5H10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342173 SCANS=20634 59.014301 999.0 61.991402 100.0 69.034203 18.0 71.014099 116.0 73.037201 72.0 80.050003 19.0 80.967102 95.0 85.065903 59.0 87.008904 20.0 89.026001 339.0 100.936203 127.0 119.051003 23.0 121.031403 279.0 121.066399 47.0 125.026398 95.0 131.035706 145.0 131.070206 169.0 133.050598 61.0 133.075195 73.0 137.061096 50.0 139.043503 75.0 141.017807 113.0 147.042297 103.0 148.047104 39.0 149.025299 529.0 149.034302 65.0 149.048004 181.0 149.076904 77.0 150.067001 78.0 151.076996 364.0 152.044006 130.0 153.050797 52.0 155.039505 105.0 155.117203 26.0 165.057205 27.0 166.055496 27.0 167.065704 355.0 180.079697 57.0 181.134598 28.0 184.173294 57.0 193.085297 88.0 193.100494 118.0 206.977295 61.0 219.073395 31.0 223.027802 111.0 255.094193 101.0 280.985413 142.0 299.034698 73.0 299.075897 219.0 299.194092 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342174 PEPMASS=304.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 79.0164 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S3_W1:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342174 SCANS=20635 71.014702 58.0 73.042397 131.0 74.0243 118.0 88.0392 128.0 96.012299 100.0 110.022598 304.0 111.017303 108.0 115.007004 220.0 127.056602 173.0 132.030502 275.0 153.030807 739.0 154.013306 85.0 170.055603 445.0 171.039703 402.0 225.051895 999.0 269.044891 280.0 286.069 982.0 304.087585 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342175 PEPMASS=246.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 67.0063 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342175 SCANS=20636 50.0481 86.0 51.416599 66.0 51.944099 74.0 52.760799 71.0 53.894901 68.0 56.998199 65.0 59.012901 411.0 61.434601 78.0 71.012703 334.0 74.023804 116.0 85.028603 151.0 87.007698 102.0 88.039398 434.0 89.023499 348.0 102.0186 308.0 113.023399 999.0 114.054901 367.0 115.002602 555.0 116.006302 106.0 117.981697 83.0 124.039101 265.0 128.0345 219.0 129.018707 120.0 129.102798 187.0 130.049698 209.0 130.086395 268.0 130.105301 208.0 131.034195 243.0 131.089798 230.0 142.050003 131.0 143.034103 360.0 156.065598 220.0 158.032104 115.0 158.0448 582.0 158.081696 176.0 160.060806 750.0 161.044998 211.0 170.044693 86.0 174.076706 332.0 186.039902 193.0 188.055405 87.0 202.071899 131.0 202.108093 91.0 202.126694 391.0 216.051407 89.0 221.825394 144.0 221.847595 82.0 246.063797 482.0 246.096802 366.0 246.121201 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342176 PEPMASS=230.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEPROPIONIC ACID (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342176 SCANS=20637 59.0144 999.0 60.014301 87.0 75.008202 24.0 115.073799 60.0 142.065002 266.0 142.076706 100.0 142.084198 150.0 144.100906 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342177 PEPMASS=934.645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 755.589 Da; putative annotation: N/A; putative formula: C47H81NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:5147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342177 SCANS=20638 75.649101 112.0 89.023499 999.0 101.023598 859.0 113.023804 595.0 119.033897 281.0 131.033707 126.0 143.033798 265.0 161.044205 158.0 172.143997 108.0 174.955093 319.0 179.055405 248.0 283.266693 139.0 290.005615 121.0 305.056 372.0 564.5354 342.0 692.718689 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342178 PEPMASS=590.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 429.147 Da; putative annotation: N/A; putative formula: C12H19N11O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342178 SCANS=20639 50.9193 54.0 59.012402 230.0 71.012299 243.0 72.503899 49.0 73.027901 66.0 80.559303 54.0 85.028 85.0 89.022903 105.0 95.012604 102.0 97.028 53.0 99.234398 57.0 100.038902 244.0 101.023102 318.0 106.102303 55.0 113.022797 999.0 119.033897 229.0 139.441498 57.0 161.044098 435.0 220.080902 94.0 288.83551 55.0 347.1492 52.0 455.987396 61.0 530.72522 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342179 PEPMASS=408.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Iminobiotin (delta mass: 166.1148 Da; putative annotation: N/A; putative formula: C14H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342179 SCANS=20640 80.915398 11.0 91.055 406.0 94.029701 12.0 113.035301 398.0 123.032898 27.0 123.044296 20.0 124.038399 13.0 125.0327 13.0 135.043304 180.0 142.087601 50.0 150.058304 81.0 163.039093 119.0 164.105103 46.0 165.061707 15.0 168.067993 47.0 186.085999 33.0 195.114304 59.0 195.146194 25.0 200.087799 34.0 207.077103 26.0 212.102295 26.0 216.109695 27.0 224.090897 18.0 238.110703 98.0 239.111496 79.0 239.140503 47.0 241.186203 56.0 242.092804 999.0 272.104889 229.0 285.183502 61.0 408.212311 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342180 PEPMASS=1161.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 968.4556 Da; putative annotation: N/A; putative formula: C53H56N14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342180 SCANS=20641 73.000504 14.0 75.006203 25.0 83.016403 17.0 85.029099 124.0 95.0121 29.0 99.008904 73.0 101.025497 82.0 103.0009 31.0 112.017601 17.0 113.023499 465.0 114.028503 12.0 115.002701 26.0 129.018097 45.0 131.034195 100.0 133.014206 76.0 154.026901 16.0 157.013901 72.0 175.024399 189.0 176.026093 12.0 178.983307 13.0 181.011597 15.0 184.961197 13.0 193.034103 999.0 194.038895 35.0 235.045395 37.0 253.0961 12.0 263.036591 15.0 289.055786 42.0 289.196899 16.0 307.065887 35.0 333.041199 15.0 350.329498 11.0 351.055695 697.0 352.065308 16.0 357.073608 12.0 465.066986 17.0 465.094513 27.0 466.096893 12.0 471.355499 27.0 509.063812 22.0 527.087524 108.0 647.383423 118.0 689.38562 39.0 809.426086 32.0 810.43573 16.0 810.488586 12.0 823.437073 17.0 986.463013 11.0 999.435425 46.0 1161.49939 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342181 PEPMASS=287.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Thr (delta mass: 112.0176 Da; putative annotation: N/A; putative formula: C6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:5748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342181 SCANS=20642 58.029099 53.0 58.029301 85.0 58.029499 88.0 58.029701 57.0 74.0233 47.0 74.023598 139.0 74.023903 411.0 74.0242 730.0 74.024498 999.0 74.024803 829.0 74.025101 493.0 74.025398 178.0 79.956703 66.0 79.9571 107.0 79.957397 113.0 79.957703 75.0 87.055298 87.0 87.055702 201.0 87.056099 327.0 87.056503 367.0 87.0569 253.0 87.057297 132.0 88.040298 56.0 88.040703 47.0 96.959 59.0 96.959503 113.0 96.9599 164.0 96.960403 143.0 96.9608 86.0 118.050201 49.0 118.050797 69.0 118.051399 59.0 131.043793 54.0 131.044601 180.0 131.045303 344.0 131.046005 505.0 131.046707 463.0 131.047394 287.0 131.048096 124.0 175.069901 75.0 175.070999 152.0 175.072098 230.0 175.073196 220.0 175.074295 138.0 175.075394 62.0 219.095901 85.0 219.097504 140.0 219.098999 156.0 219.100601 108.0 219.102097 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342182 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 188.1415 Da; putative annotation: N/A; putative formula: C10H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S2p:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342182 SCANS=20643 57.0331 19.0 59.012299 17.0 85.028 224.0 129.018204 25.0 135.0802 11.0 147.028702 35.0 187.860306 11.0 191.018906 204.0 194.057999 11.0 209.0811 56.0 317.176086 13.0 335.186615 146.0 379.176086 999.0 379.412109 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342183 PEPMASS=765.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 424.1247 Da; putative annotation: N/A; putative formula: C15H25N2O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342183 SCANS=20644 73.0252 19.0 89.023399 29.0 97.033897 19.0 101.020897 76.0 113.023804 19.0 119.033096 19.0 143.030899 107.0 161.044907 999.0 179.059204 231.0 183.030106 19.0 225.040298 38.0 243.054199 113.0 255.047607 29.0 263.077515 126.0 281.089386 29.0 285.061798 29.0 303.071899 143.0 323.1073 19.0 341.110413 915.0 345.0802 48.0 363.087891 164.0 401.129913 62.0 423.110413 48.0 447.120209 19.0 465.125092 58.0 483.136292 19.0 503.162109 19.0 507.141998 29.0 525.139282 66.0 543.149109 48.0 585.171204 253.0 605.200378 19.0 623.224426 29.0 627.181091 68.0 645.195129 63.0 683.243774 81.0 705.219971 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342184 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 380.2562 Da; putative annotation: N/A; putative formula: C22H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:11740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342184 SCANS=20645 52.729 219.0 54.435101 179.0 58.645302 211.0 59.0131 839.0 67.996498 246.0 71.013298 999.0 71.029999 262.0 78.065102 198.0 78.358902 227.0 85.094498 224.0 89.024101 878.0 89.052101 215.0 91.699303 257.0 91.913597 533.0 101.0243 946.0 112.985603 609.0 113.024498 672.0 119.035103 372.0 131.035294 386.0 146.938599 381.0 174.9561 325.0 187.487793 246.0 204.018295 263.0 208.981598 260.0 258.914703 293.0 266.280487 249.0 271.842804 260.0 335.908386 305.0 478.825287 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342185 PEPMASS=535.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 356.2924 Da; putative annotation: N/A; putative formula: C21H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:12698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342185 SCANS=20646 56.866501 289.0 58.320999 430.0 59.013199 921.0 59.5303 337.0 61.987801 406.0 71.013397 610.0 73.028999 500.0 82.971603 470.0 85.028999 391.0 86.183998 343.0 89.024101 647.0 91.914803 469.0 93.595596 346.0 97.065598 357.0 101.0243 999.0 111.870003 370.0 112.985802 801.0 113.024696 797.0 119.265503 342.0 136.679092 431.0 141.857803 356.0 161.045502 487.0 183.139099 553.0 193.910294 358.0 208.553207 373.0 222.479706 340.0 227.646805 479.0 469.765808 394.0 510.251587 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342186 PEPMASS=228.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 44.0516 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342186 SCANS=20647 82.028801 244.0 82.029503 358.0 82.030197 321.0 82.030899 193.0 87.0075 388.0 87.008301 602.0 87.009102 605.0 87.009804 388.0 112.037903 268.0 112.039001 499.0 112.0401 709.0 112.041199 613.0 112.042397 369.0 114.054298 298.0 114.055397 470.0 114.056602 490.0 114.057701 319.0 115.057503 193.0 115.058701 304.0 115.059799 298.0 115.060997 188.0 124.039703 277.0 124.041 274.0 150.053207 218.0 150.054901 323.0 150.056595 295.0 156.046204 190.0 156.048096 298.0 156.049896 291.0 172.060501 251.0 172.062607 262.0 184.041 286.0 184.043396 409.0 184.045807 348.0 184.048096 211.0 184.0979 251.0 184.100204 205.0 184.112106 433.0 184.114502 744.0 184.116806 999.0 184.119202 807.0 184.121597 473.0 228.101395 365.0 228.104706 618.0 228.107895 769.0 228.111206 560.0 228.114502 302.0 228.139603 309.0 228.142807 406.0 228.146103 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342187 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 125.0728 Da; putative annotation: N/A; putative formula: C4H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep3:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342187 SCANS=20648 57.034599 46.0 58.006001 19.0 59.013802 999.0 69.034599 17.0 71.013802 207.0 72.993103 26.0 73.029404 58.0 80.965103 27.0 81.034599 17.0 85.029503 110.0 87.008698 76.0 89.024399 377.0 92.929001 15.0 95.050201 18.0 97.063797 14.0 97.065903 384.0 99.045097 65.0 101.024399 101.0 103.0401 51.0 112.985603 22.0 113.060799 32.0 115.0401 16.0 119.035004 64.0 123.045097 25.0 125.060699 20.0 127.040001 58.0 139.076508 34.0 142.946503 15.0 145.050598 68.0 149.936996 17.0 154.946594 19.0 163.061203 14.0 163.076508 126.0 170.941299 40.0 181.086899 84.0 196.940903 17.0 198.936401 41.0 201.071106 91.0 202.078796 376.0 203.081406 51.0 203.087296 45.0 228.570908 22.0 241.072906 22.0 261.849213 17.0 280.982788 20.0 287.113586 47.0 299.149811 97.0 345.099792 42.0 345.155701 100.0 345.191895 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342188 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342188 SCANS=20649 52.5196 152.0 57.033798 244.0 59.012901 476.0 69.033798 176.0 70.515404 148.0 71.012604 400.0 72.992104 613.0 73.028801 402.0 73.454002 162.0 75.007698 181.0 79.750099 171.0 81.0336 221.0 83.049202 846.0 85.028397 455.0 87.007698 347.0 97.028397 295.0 97.065002 261.0 100.171997 173.0 102.947701 234.0 109.0653 170.0 111.044502 284.0 112.039398 336.0 113.023697 365.0 115.003098 195.0 118.616096 176.0 125.023201 221.0 125.060097 176.0 129.018799 334.0 129.054901 263.0 146.937805 471.0 161.243607 199.0 170.973801 208.0 172.989899 187.0 185.092804 301.0 202.926193 216.0 221.842697 453.0 223.841003 400.0 259.047211 999.0 259.081696 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342189 PEPMASS=1197.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 1018.3267 Da; putative annotation: N/A; putative formula: C61H56N4O3P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342189 SCANS=20650 51.4119 61.0 59.014099 112.0 63.8764 57.0 70.181297 65.0 71.014198 218.0 89.024696 383.0 96.663803 58.0 100.241997 66.0 101.025002 259.0 113.024597 284.0 119.035698 241.0 125.024803 138.0 131.035995 103.0 143.035202 93.0 161.046402 298.0 179.057098 509.0 221.067398 627.0 263.078613 172.0 323.100708 112.0 341.109802 197.0 382.884094 67.0 383.119995 999.0 503.164398 126.0 527.15918 73.0 545.173828 812.0 647.211487 127.0 665.211121 145.0 689.214722 87.0 707.22821 732.0 869.27478 555.0 1031.329834 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342190 PEPMASS=486.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.0866 Da; putative annotation: N/A; putative formula: C10H19N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342190 SCANS=20651 57.033901 103.0 59.013401 105.0 71.012299 178.0 71.012901 323.0 71.013397 450.0 71.014 381.0 71.014603 228.0 72.991997 180.0 72.9925 277.0 72.993103 274.0 72.993698 175.0 85.027603 204.0 85.028397 409.0 85.029099 622.0 85.0299 598.0 85.030602 379.0 85.031303 176.0 95.012802 128.0 95.013702 177.0 95.014603 149.0 99.008003 103.0 99.009003 125.0 113.021599 302.0 113.022697 634.0 113.023903 989.0 113.025002 999.0 113.0261 647.0 113.027298 317.0 161.018402 96.0 161.020401 161.0 161.022293 194.0 161.0242 140.0 175.024002 123.0 175.026199 120.0 193.030807 109.0 193.033295 181.0 193.035904 211.0 193.038406 150.0 208.054398 114.0 208.057297 134.0 236.083298 100.0 236.0867 154.0 236.090195 148.0 238.101807 97.0 238.105301 101.0 266.089386 124.0 266.093506 234.0 266.097595 338.0 266.101715 302.0 266.105804 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342191 PEPMASS=270.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 79.9296 Da; putative annotation: N/A; putative formula: HO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342191 SCANS=20652 79.955803 37.0 107.049103 11.0 121.028198 13.0 147.0802 97.0 163.0392 34.0 163.076706 11.0 185.021393 20.0 189.054504 15.0 191.034195 578.0 191.056107 13.0 191.070496 999.0 203.031799 18.0 224.940796 73.0 225.014206 48.0 226.178406 10.0 270.993805 34.0 271.02829 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342192 PEPMASS=901.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 642.4842 Da; putative annotation: N/A; putative formula: C37H58N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342192 SCANS=20653 69.428299 16.0 78.957497 818.0 80.369797 18.0 84.270699 19.0 89.495399 18.0 91.9216 49.0 91.927803 157.0 92.616203 23.0 96.968102 236.0 107.864998 22.0 112.984299 42.0 126.807503 19.0 152.994705 311.0 207.3013 20.0 223.000793 193.0 241.011795 622.0 247.274902 20.0 253.254501 41.0 255.205795 25.0 255.213501 25.0 255.232895 999.0 256.236694 116.0 259.022491 82.0 279.232697 741.0 280.235992 95.0 297.037994 41.0 299.259796 107.0 370.229492 22.0 391.2258 214.0 412.856903 22.0 553.276794 145.0 571.283081 30.0 698.438293 21.0 832.357483 24.0 833.518494 727.0 834.523499 371.0 835.531616 65.0 901.507019 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342193 PEPMASS=568.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 371.1213 Da; putative annotation: N/A; putative formula: C16H21NO9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A11:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342193 SCANS=20654 54.397301 24.0 54.832001 27.0 55.430302 23.0 57.7869 25.0 64.394096 28.0 71.013496 56.0 79.652397 27.0 82.287903 27.0 87.008698 57.0 113.024498 50.0 121.030403 32.0 123.008797 35.0 137.025101 144.0 138.033096 85.0 139.004303 35.0 153.019104 164.0 153.055099 183.0 167.723206 36.0 168.042801 999.0 181.014297 165.0 182.022202 222.0 183.031693 79.0 183.066193 356.0 196.038193 86.0 197.0457 949.0 292.995209 30.0 299.114685 32.0 326.066406 109.0 341.088013 846.0 341.127594 48.0 449.170502 32.0 525.163025 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342194 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 120.0058 Da; putative annotation: N/A; putative formula: C3H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342194 SCANS=20655 51.869598 159.0 65.715897 185.0 71.012199 317.0 73.874199 178.0 83.029198 167.0 104.237801 157.0 123.007202 609.0 134.106796 214.0 137.022797 509.0 138.031006 473.0 153.054001 368.0 159.799805 178.0 163.039307 229.0 165.018097 220.0 171.489197 193.0 195.064804 999.0 236.021606 194.0 239.526398 186.0 242.726105 204.0 246.332108 199.0 251.272995 190.0 253.296707 215.0 261.528595 207.0 270.992615 357.0 272.123993 187.0 314.983307 385.0 315.073914 250.0 315.109985 365.0 315.144012 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342195 PEPMASS=304.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 115.9744 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342195 SCANS=20656 51.829399 83.0 70.9842 208.0 75.4776 83.0 101.021896 84.0 105.033302 180.0 105.412903 100.0 112.861099 82.0 117.0327 108.0 119.4963 73.0 133.027893 327.0 153.807404 93.0 161.022903 999.0 189.0177 201.0 217.013 263.0 233.009094 459.0 261.004486 585.0 304.993713 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342196 PEPMASS=801.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 664.2572 Da; putative annotation: N/A; putative formula: C42H36N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8489:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342196 SCANS=20657 95.954201 158.0 107.052597 120.0 109.032997 136.0 109.075699 118.0 122.0392 535.0 123.043999 80.0 135.048798 564.0 137.062607 999.0 147.042694 88.0 152.085602 138.0 163.122406 107.0 168.045197 156.0 172.044006 91.0 173.067902 120.0 173.116699 146.0 175.030807 116.0 175.076096 106.0 176.069504 119.0 180.047806 87.0 180.973297 102.0 181.047699 614.0 187.078903 121.0 203.065903 111.0 211.0923 83.0 217.086105 163.0 219.099899 140.0 234.088196 123.0 244.103699 121.0 252.123596 133.0 257.117615 94.0 279.134094 96.0 319.147308 107.0 321.002197 127.0 321.113312 80.0 322.035706 96.0 334.12851 103.0 340.092712 83.0 341.161285 86.0 351.136505 112.0 357.019989 138.0 361.186005 104.0 367.160309 203.0 378.985291 178.0 429.222107 107.0 437.196594 158.0 480.230011 193.0 520.201721 92.0 609.268005 111.0 801.299194 201.0 801.396912 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342197 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 266.0837 Da; putative annotation: N/A; putative formula: C10H20O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_D1-D12_NEG:scan:3180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342197 SCANS=20658 92.050003 55.0 102.055298 18.0 128.034607 129.0 133.051193 165.0 135.055603 98.0 136.039597 178.0 146.045197 26.0 147.055298 22.0 148.062805 29.0 173.521698 33.0 175.086899 13.0 176.0569 999.0 177.060501 54.0 177.102402 120.0 203.081696 29.0 220.084305 17.0 221.0923 161.0 222.095505 15.0 247.071304 28.0 265.081696 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342198 PEPMASS=647.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 306.116 Da; putative annotation: N/A; putative formula: C14H28O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342198 SCANS=20659 101.0233 183.0 113.0242 180.0 143.035599 137.0 161.046005 221.0 174.9608 124.0 179.056503 88.0 201.020599 136.0 277.093597 767.0 304.905396 119.0 341.11319 999.0 379.150604 131.0 421.143707 173.0 522.215088 110.0 600.837585 63.0 601.194519 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342199 PEPMASS=669.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 490.3209 Da; putative annotation: N/A; putative formula: C32H38N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:12361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342199 SCANS=20660 54.556999 124.0 59.0131 577.0 61.815601 172.0 66.907898 165.0 71.0131 999.0 73.028801 331.0 78.851997 164.0 79.6371 149.0 85.028702 233.0 89.024002 592.0 91.110199 157.0 91.688301 206.0 91.9133 287.0 97.065598 496.0 97.360001 161.0 101.024101 877.0 104.831902 168.0 109.300301 197.0 110.0336 178.0 112.985497 345.0 115.197098 198.0 123.166801 169.0 139.389893 175.0 143.034393 230.0 159.066299 746.0 161.011902 170.0 161.045395 279.0 196.538498 167.0 224.801193 207.0 233.1642 204.0 251.212799 170.0 257.404388 174.0 287.328186 185.0 288.428894 175.0 301.873993 201.0 364.623291 208.0 462.337585 209.0 471.347687 455.0 491.359406 599.0 492.360504 319.0 517.37793 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342200 PEPMASS=214.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:54_b3t4_double_KO_4uL:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342200 SCANS=20661 63.696201 15.0 65.997299 30.0 74.023598 32.0 91.029198 50.0 94.278801 17.0 110.975098 18.0 115.074997 40.0 126.091698 53.0 130.0513 19.0 130.086502 33.0 139.041306 15.0 140.069702 15.0 156.819305 18.0 158.035797 149.0 158.071396 999.0 171.043396 75.0 180.490005 17.0 186.066895 138.0 199.037994 79.0 214.061996 718.0 214.108307 58.0 214.143906 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342201 PEPMASS=839.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 646.3364 Da; putative annotation: N/A; putative formula: C46H47OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:7885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342201 SCANS=20662 59.012299 207.0 71.012299 195.0 72.9916 773.0 78.603897 132.0 80.963303 200.0 85.027901 456.0 92.107803 554.0 92.112999 152.0 105.017899 222.0 113.023102 999.0 145.847702 172.0 161.007996 161.0 175.024094 219.0 191.0186 157.0 193.034393 904.0 248.855896 172.0 342.802094 183.0 396.27951 160.0 677.355896 570.0 744.888428 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342202 PEPMASS=419.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180317-02!1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 46.013 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_GG5_01_8440:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342202 SCANS=20663 146.963196 34.0 165.093399 67.0 216.040298 83.0 225.047302 69.0 241.085693 41.0 258.089111 102.0 267.173492 56.0 285.179688 50.0 286.16449 82.0 297.157715 75.0 298.156708 84.0 313.183899 181.0 313.770111 68.0 314.142914 134.0 318.984009 76.0 329.180115 193.0 331.2771 28.0 358.985901 61.0 359.109589 108.0 359.148285 308.0 373.163696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342203 PEPMASS=998.747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 657.6385 Da; putative annotation: N/A; putative formula: C40H79N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342203 SCANS=20664 84.668701 89.0 85.028503 158.0 87.008202 110.0 89.023697 992.0 101.023499 999.0 113.023697 726.0 119.034203 292.0 131.034897 110.0 146.960495 110.0 161.044907 155.0 174.954498 214.0 178.991898 101.0 197.170807 97.0 205.894608 115.0 225.842102 122.0 271.051514 104.0 305.042908 395.0 391.099701 122.0 674.640991 242.0 933.481628 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342204 PEPMASS=367.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342204 SCANS=20665 50.747002 69.0 57.034599 94.0 59.013699 125.0 64.287903 72.0 66.024399 87.0 67.018898 83.0 69.034599 89.0 71.013901 999.0 74.024902 104.0 78.959099 188.0 79.556999 88.0 79.957703 93.0 83.014099 114.0 85.010696 422.0 85.0298 165.0 87.009003 86.0 89.0401 418.0 93.035202 707.0 95.014099 85.0 113.026001 138.0 114.025703 111.0 115.021797 702.0 127.0215 127.0 134.0383 418.0 145.032593 172.0 165.222305 103.0 173.045502 159.0 187.043198 114.0 191.057907 120.0 193.051697 438.0 198.3181 92.0 205.054092 200.0 205.093506 116.0 217.050797 97.0 272.789612 99.0 303.552185 91.0 307.08429 125.0 367.108307 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342205 PEPMASS=429.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 236.1783 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342205 SCANS=20666 59.013599 531.0 59.334599 114.0 63.5821 100.0 71.013802 714.0 71.924599 134.0 72.066803 128.0 72.993202 249.0 75.008797 226.0 79.395699 121.0 85.0298 635.0 87.0093 218.0 99.009697 237.0 107.550598 124.0 113.025703 999.0 115.098297 120.0 118.160698 135.0 170.400696 138.0 187.853806 131.0 197.837006 128.0 198.748703 136.0 248.118896 145.0 253.181702 568.0 360.910095 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342206 PEPMASS=429.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gluconic acid (delta mass: 234.0501 Da; putative annotation: N/A; putative formula: C8H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342206 SCANS=20667 50.8283 85.0 56.879002 92.0 59.013699 124.0 59.756802 85.0 70.737396 96.0 71.013802 175.0 75.008904 578.0 86.025101 788.0 89.385498 114.0 90.303398 113.0 99.009804 250.0 99.021202 162.0 129.9729 110.0 140.693207 115.0 195.051498 433.0 195.806107 105.0 233.041901 999.0 285.393311 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342207 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_026:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342207 SCANS=20668 57.0336 706.0 59.012901 708.0 69.034203 240.0 71.012398 247.0 72.992302 438.0 73.028603 213.0 83.048897 241.0 85.028503 259.0 87.007301 517.0 95.050003 303.0 107.049797 269.0 109.028 243.0 109.064697 331.0 111.044197 263.0 113.022499 235.0 121.065102 377.0 123.043404 315.0 123.080902 276.0 125.058701 252.0 135.081299 182.0 137.058899 408.0 137.097397 276.0 149.095703 999.0 151.077301 307.0 165.0914 198.0 193.0849 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342208 PEPMASS=939.643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 680.621 Da; putative annotation: N/A; putative formula: C45H80N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fr_neg:scan:9755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342208 SCANS=20669 70.619202 166.0 74.681801 154.0 76.206703 229.0 78.957802 999.0 82.326797 190.0 86.177803 164.0 92.218201 296.0 96.969299 215.0 106.5868 182.0 107.291199 171.0 117.530403 179.0 128.768097 179.0 128.777298 215.0 136.250504 172.0 150.931595 188.0 241.010803 455.0 278.022491 265.0 435.703003 228.0 612.694275 243.0 777.576416 261.0 819.594788 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342209 PEPMASS=363.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 170.1299 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342209 SCANS=20670 50.5392 76.0 59.012402 999.0 60.710098 71.0 71.012604 215.0 72.9916 111.0 75.0075 109.0 85.028099 573.0 91.795998 83.0 95.012299 105.0 107.187698 86.0 113.023102 498.0 115.1213 90.0 126.502602 99.0 128.641006 91.0 129.017303 133.0 147.407806 88.0 156.875305 87.0 171.464493 110.0 187.133301 415.0 255.317505 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342210 PEPMASS=402.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 79.9664 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342210 SCANS=20671 78.959099 999.0 96.969597 27.0 110.036003 73.0 158.925507 260.0 304.034302 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342211 PEPMASS=409.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N10_neg_1:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342211 SCANS=20672 57.0336 210.0 59.012798 404.0 59.199001 134.0 64.250603 137.0 66.344002 145.0 71.013 193.0 72.991898 372.0 73.028099 211.0 78.917999 196.0 79.9561 194.0 80.964203 188.0 83.048798 158.0 85.028297 377.0 87.007599 440.0 99.044296 151.0 111.044098 419.0 112.984398 171.0 113.023399 163.0 113.756203 165.0 115.038803 171.0 121.064598 140.0 123.044502 250.0 123.080597 236.0 125.024101 176.0 125.060699 149.0 137.059692 214.0 139.074707 175.0 149.059692 165.0 151.075104 153.0 158.857605 146.0 163.076096 206.0 177.093002 211.0 181.048706 181.0 189.054794 153.0 189.091202 281.0 193.085297 184.0 203.107407 195.0 205.086105 155.0 219.1026 212.0 222.156998 296.0 241.123093 217.0 243.102295 220.0 245.118896 168.0 274.438599 128.0 303.159912 286.0 329.137909 226.0 334.259003 129.0 347.153503 214.0 363.144196 293.0 409.154999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342212 PEPMASS=643.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 446.142 Da; putative annotation: N/A; putative formula: C17H22N10OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342212 SCANS=20673 121.028503 16.0 138.030701 25.0 153.018799 18.0 153.055099 145.0 168.039398 14.0 169.052307 14.0 182.0224 79.0 197.044205 999.0 198.046707 65.0 370.007385 21.0 643.31842 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342213 PEPMASS=547.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 336.1054 Da; putative annotation: N/A; putative formula: C26H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342213 SCANS=20674 50.847198 89.0 53.390701 78.0 55.4394 88.0 57.427799 89.0 57.489799 73.0 59.012402 583.0 61.986801 252.0 65.3881 112.0 71.012398 585.0 73.028 205.0 75.062897 100.0 75.096703 79.0 82.084 82.0 85.028 127.0 87.007401 110.0 89.023003 942.0 91.799896 899.0 98.780998 85.0 101.022903 999.0 102.322998 120.0 103.038803 88.0 113.023102 276.0 119.0336 231.0 122.249001 85.0 143.033493 233.0 147.217606 88.0 147.397705 96.0 161.044296 178.0 163.060501 113.0 177.506393 85.0 179.055893 116.0 184.419907 91.0 193.070801 547.0 221.067505 124.0 300.375214 122.0 300.509186 98.0 339.129486 114.0 397.119293 95.0 442.084991 91.0 531.424683 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342214 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 71.0259 Da; putative annotation: N/A; putative formula: HN5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342214 SCANS=20675 57.0345 57.0 58.005901 16.0 58.455502 12.0 59.013699 999.0 59.015499 35.0 59.0163 26.0 60.175598 13.0 61.844101 14.0 67.055298 42.0 71.013802 487.0 72.993103 30.0 73.029404 104.0 83.013802 54.0 85.029404 202.0 87.008904 27.0 89.024399 360.0 93.034798 15.0 95.013901 37.0 99.008904 43.0 101.024399 510.0 111.045097 39.0 113.024498 253.0 115.076599 30.0 118.0737 15.0 119.035004 232.0 125.024597 23.0 129.055801 39.0 131.035202 27.0 143.035004 50.0 151.387604 12.0 159.030502 24.0 161.045593 165.0 173.494705 25.0 173.503296 33.0 179.056305 33.0 201.070999 13.0 201.180496 17.0 202.078796 560.0 202.095901 93.0 202.100494 69.0 202.107498 39.0 247.118698 200.0 265.067505 14.0 291.108704 822.0 291.127991 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342215 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0318 Da; putative annotation: 2-Hydroxy-4-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:6136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342215 SCANS=20676 51.865101 80.0 58.223202 78.0 59.0131 415.0 62.2934 82.0 67.463501 74.0 68.622498 74.0 71.013199 325.0 75.213699 91.0 89.023903 454.0 90.933098 92.0 93.608803 76.0 101.0242 163.0 101.092003 93.0 102.6241 91.0 103.830299 88.0 108.0215 161.0 112.385696 112.0 113.0242 144.0 117.9067 87.0 118.6446 81.0 123.045097 480.0 124.0485 107.0 127.486702 92.0 135.029694 605.0 136.017395 103.0 141.363297 96.0 144.615402 85.0 151.921402 122.0 167.034805 999.0 168.038498 124.0 169.014008 181.0 181.049698 107.0 190.546005 106.0 193.2397 100.0 209.045502 458.0 215.372192 95.0 216.687698 133.0 221.001099 92.0 227.782806 94.0 248.929398 106.0 260.835999 92.0 324.051086 111.0 329.087799 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342216 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 208.109 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_B10:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342216 SCANS=20677 50.4198 64.0 51.384899 53.0 52.4632 58.0 56.424599 64.0 59.013199 166.0 69.764099 55.0 71.013496 238.0 73.028999 66.0 78.323502 65.0 84.6427 62.0 89.024399 248.0 101.024498 311.0 101.655899 63.0 103.0401 87.0 163.061707 92.0 181.123505 490.0 215.296295 83.0 225.113403 999.0 510.399689 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342217 PEPMASS=433.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 240.0764 Da; putative annotation: N/A; putative formula: C8H17O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342217 SCANS=20678 52.407001 22.0 54.194599 20.0 59.0135 80.0 63.727299 27.0 68.107803 24.0 71.013702 106.0 72.992996 47.0 75.008598 94.0 84.401299 27.0 85.029404 226.0 87.008598 50.0 89.024498 65.0 92.064003 36.0 95.013603 46.0 99.008698 51.0 101.9627 27.0 103.0037 77.0 113.024399 670.0 113.032501 36.0 118.529404 27.0 119.066399 25.0 133.014404 99.0 141.753601 26.0 172.039093 29.0 174.696198 24.0 175.024597 202.0 193.035599 82.0 218.110794 32.0 231.100403 111.0 245.080093 35.0 257.050812 48.0 257.079803 999.0 257.141998 58.0 257.175598 397.0 266.406708 37.0 271.0961 125.0 304.232513 50.0 369.095612 39.0 433.113312 117.0 433.205902 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342218 PEPMASS=420.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 241.0353 Da; putative annotation: N/A; putative formula: C6H12NO7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:12278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342218 SCANS=20679 41.158901 236.0 43.433201 256.0 49.552601 244.0 51.943501 307.0 53.601501 225.0 55.171101 242.0 58.362301 267.0 59.014198 361.0 66.452698 244.0 71.014099 367.0 89.024803 403.0 101.024101 347.0 119.0364 316.0 161.046295 999.0 179.056198 513.0 221.068207 384.0 316.20459 263.0 372.76001 254.0 420.093597 840.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342219 PEPMASS=397.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 56.0163 Da; putative annotation: N/A; putative formula: C3H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_2:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342219 SCANS=20680 56.294498 91.0 57.0336 104.0 59.012798 297.0 59.016102 86.0 59.4706 82.0 60.651199 101.0 71.012604 188.0 72.991898 212.0 73.028503 264.0 80.963898 155.0 83.0494 126.0 85.028397 154.0 87.007698 199.0 93.033302 129.0 95.049103 135.0 97.028503 205.0 99.0439 156.0 101.023804 115.0 107.0485 112.0 111.0439 102.0 113.022797 104.0 121.065002 94.0 125.023804 165.0 131.782898 98.0 147.080902 109.0 149.060303 108.0 163.0755 228.0 171.080704 135.0 177.091095 176.0 203.1073 208.0 219.459198 600.0 229.087296 92.0 303.132202 192.0 309.096985 200.0 335.114014 237.0 353.082703 176.0 353.127197 384.0 397.068604 248.0 397.118713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342220 PEPMASS=547.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 398.1939 Da; putative annotation: N/A; putative formula: C20H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:11041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342220 SCANS=20681 55.1595 104.0 56.278999 116.0 59.0131 545.0 65.002899 139.0 71.013298 353.0 71.513802 109.0 83.544098 120.0 89.024002 999.0 89.815399 118.0 90.150497 125.0 90.198502 106.0 101.0242 486.0 112.985497 201.0 114.196899 119.0 119.035103 234.0 128.903107 121.0 130.943802 135.0 131.035004 416.0 149.045395 702.0 169.014008 166.0 181.266998 165.0 186.073898 129.0 191.056 319.0 192.702103 132.0 265.144592 305.0 390.108612 128.0 433.803009 161.0 447.946991 143.0 503.862793 143.0 517.143616 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342221 PEPMASS=647.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 468.185 Da; putative annotation: N/A; putative formula: C20H36O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342221 SCANS=20682 55.521301 88.0 59.012501 166.0 64.631798 100.0 66.153603 84.0 66.832298 92.0 71.0131 123.0 89.0233 298.0 101.0233 255.0 113.023499 191.0 128.034393 999.0 131.070404 116.0 133.969406 116.0 149.0448 108.0 161.044403 217.0 179.054306 112.0 222.169296 147.0 248.293793 94.0 282.112 153.0 299.394897 96.0 317.1474 128.0 359.157715 235.0 364.295807 122.0 383.118988 143.0 647.235718 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342222 PEPMASS=625.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 284.2352 Da; putative annotation: N/A; putative formula: C17H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342222 SCANS=20683 55.049301 38.0 59.012798 98.0 62.483501 33.0 71.012802 48.0 84.2687 31.0 87.007797 288.0 89.023201 96.0 101.023499 353.0 109.930901 37.0 113.022903 80.0 119.033203 42.0 143.0345 80.0 237.678802 38.0 255.233093 999.0 255.264206 41.0 290.6185 40.0 323.099304 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342223 PEPMASS=247.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 158.0156 Da; putative annotation: N/A; putative formula: C13H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342223 SCANS=20684 58.005199 66.0 58.005402 126.0 58.0056 174.0 58.005798 140.0 58.006001 60.0 59.013 119.0 59.013199 228.0 59.013401 334.0 59.013599 304.0 59.013802 186.0 59.014 77.0 71.012703 65.0 71.012901 236.0 71.013199 504.0 71.013496 791.0 71.013802 802.0 71.014099 517.0 71.014397 247.0 71.014603 62.0 72.992401 138.0 72.992699 239.0 72.992996 313.0 72.993301 240.0 72.993599 133.0 88.040001 58.0 88.040398 70.0 88.040802 61.0 89.023499 128.0 89.023903 261.0 89.0243 399.0 89.024696 385.0 89.025101 244.0 89.025497 112.0 101.022903 114.0 101.023399 393.0 101.023804 717.0 101.0243 999.0 101.024803 840.0 101.025299 503.0 101.025803 193.0 119.033096 111.0 119.033699 360.0 119.034302 624.0 119.034897 817.0 119.0355 636.0 119.036102 369.0 119.036797 123.0 130.0867 75.0 130.087402 92.0 130.088104 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342224 PEPMASS=398.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 309.1065 Da; putative annotation: N/A; putative formula: C14H20N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:3896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342224 SCANS=20685 58.005402 121.0 58.0056 161.0 58.005798 127.0 58.029301 152.0 58.029499 161.0 58.029701 106.0 59.013 164.0 59.013199 295.0 59.013401 415.0 59.013599 360.0 59.013802 215.0 71.012703 110.0 71.012901 332.0 71.013199 659.0 71.013496 999.0 71.013802 971.0 71.014099 614.0 71.014397 280.0 72.992599 186.0 72.992897 248.0 72.993202 197.0 72.9935 114.0 73.028999 122.0 73.029297 157.0 73.029602 121.0 75.008499 133.0 75.008797 126.0 83.013901 116.0 85.0289 119.0 85.029198 192.0 85.029602 206.0 85.029999 138.0 87.0084 112.0 87.008698 152.0 87.009102 123.0 89.023499 199.0 89.023903 386.0 89.0243 573.0 89.024696 536.0 89.025101 332.0 89.025497 144.0 101.023399 153.0 101.023804 268.0 101.0243 358.0 101.024803 287.0 101.025299 168.0 191.054092 134.0 191.055405 220.0 191.056595 248.0 191.057907 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342225 PEPMASS=423.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 262.0073 Da; putative annotation: N/A; putative formula: C7H6N2O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342225 SCANS=20686 57.034302 42.0 58.0061 43.0 59.013901 484.0 63.229198 45.0 69.034401 62.0 71.014 650.0 72.993202 51.0 73.029602 187.0 78.959099 426.0 80.916702 55.0 80.969803 81.0 80.9748 999.0 83.013802 81.0 85.029701 135.0 87.009003 55.0 87.850899 43.0 89.0243 107.0 96.109001 50.0 97.029602 209.0 99.008102 69.0 101.024597 376.0 108.177002 45.0 113.024399 178.0 119.035301 44.0 122.0662 48.0 141.017395 174.0 143.034897 143.0 153.017105 78.0 155.032593 251.0 161.045105 262.0 179.050995 73.0 221.046204 656.0 243.018906 132.0 303.027588 337.0 304.821808 46.0 306.439789 48.0 409.808014 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342226 PEPMASS=605.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 426.0537 Da; putative annotation: N/A; putative formula: C21H10N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342226 SCANS=20687 54.2038 26.0 55.0191 60.0 57.034698 110.0 58.006001 37.0 59.013901 480.0 67.018898 22.0 71.014 677.0 72.993202 55.0 73.029602 81.0 83.014198 79.0 85.029602 466.0 85.771004 26.0 87.008904 44.0 89.024498 335.0 95.013901 157.0 97.029701 80.0 99.008904 46.0 101.024597 343.0 113.024498 999.0 119.035004 141.0 131.035095 43.0 143.035095 140.0 161.045593 675.0 179.0504 311.0 197.746704 23.0 211.988205 26.0 221.046204 171.0 263.039795 43.0 281.05069 39.0 341.062195 27.0 365.058899 62.0 383.067108 259.0 425.070312 56.0 545.094177 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342227 PEPMASS=445.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 264.2449 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02472:scan:8224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342227 SCANS=20688 52.2673 29.0 54.9286 31.0 56.6124 28.0 59.013401 999.0 69.381897 32.0 71.013603 128.0 71.761902 33.0 73.029198 87.0 77.8647 38.0 80.357399 30.0 85.029404 102.0 89.0243 225.0 101.024498 213.0 103.0401 150.0 104.953796 100.0 112.985603 85.0 113.586403 32.0 119.035004 34.0 127.127197 27.0 141.634003 28.0 157.020294 30.0 176.391403 32.0 241.2173 49.0 277.962891 29.0 281.248413 691.0 296.511688 32.0 299.822388 30.0 309.174408 37.0 309.204895 39.0 388.063202 29.0 404.538788 27.0 422.347687 29.0 433.660309 32.0 445.332794 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342228 PEPMASS=695.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 502.2512 Da; putative annotation: N/A; putative formula: C28H34N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342228 SCANS=20689 101.339798 21.0 105.8368 21.0 130.091995 19.0 134.027206 24.0 134.037598 695.0 149.060394 91.0 160.016006 33.0 175.038605 139.0 193.049301 999.0 193.067001 33.0 204.348602 25.0 226.5681 22.0 253.624893 23.0 284.015015 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342229 PEPMASS=873.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.2283 Da; putative annotation: N/A; putative formula: C39H32N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342229 SCANS=20690 63.101799 90.0 71.012703 104.0 73.028397 172.0 77.332802 79.0 89.023201 285.0 101.023201 422.0 113.0233 302.0 118.100502 81.0 138.292694 77.0 161.0448 773.0 163.404205 86.0 179.055206 441.0 212.967697 95.0 216.747101 999.0 216.7603 563.0 221.066605 149.0 271.3237 129.0 277.656097 82.0 292.5979 97.0 301.688904 126.0 315.432007 81.0 323.424408 95.0 330.72229 78.0 351.577393 105.0 383.120514 167.0 505.349304 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342230 PEPMASS=536.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 230.164 Da; putative annotation: N/A; putative formula: C12H18N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:5101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342230 SCANS=20691 143.044098 420.0 177.027298 234.0 179.047699 118.0 210.0858 318.0 254.075607 140.0 272.086487 398.0 288.071411 671.0 306.080109 999.0 536.267273 407.0 536.303284 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342231 PEPMASS=173.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 17.0081 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA56_A_Mesorhizobium_sp_URHA0056______Run52:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342231 SCANS=20692 75.011497 443.0 127.075897 22.0 128.070496 20.0 155.071106 70.0 156.074493 999.0 173.093796 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342232 PEPMASS=275.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 126.9125 Da; putative annotation: N/A; putative formula: H2NO-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342232 SCANS=20693 59.013199 462.0 71.013298 443.0 73.028999 37.0 85.029198 62.0 89.024101 999.0 90.027496 41.0 92.927696 33.0 94.924896 170.0 96.9599 342.0 97.004303 56.0 97.029297 31.0 101.0243 524.0 102.027802 35.0 102.956802 92.0 108.901802 49.0 111.008598 36.0 112.923599 35.0 113.024498 197.0 114.030403 40.0 118.930801 38.0 118.9422 28.0 119.035004 191.0 120.954803 27.0 124.0075 50.0 128.892303 192.0 130.983902 25.0 131.035004 256.0 132.981201 32.0 138.921204 53.0 140.918106 104.0 142.915497 32.0 143.035095 48.0 144.869904 42.0 148.949707 47.0 149.045502 544.0 150.049194 48.0 154.983505 45.0 157.036804 170.0 158.978897 41.0 160.9767 39.0 161.947601 108.0 170.961594 30.0 179.056 44.0 184.994904 40.0 192.874695 100.0 193.036697 30.0 203.004898 102.0 204.007004 50.0 239.077393 111.0 275.055298 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342233 PEPMASS=947.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 606.2501 Da; putative annotation: N/A; putative formula: C26H47N4O4PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342233 SCANS=20694 71.012703 51.0 75.235199 40.0 76.192802 41.0 87.007698 128.0 87.765602 37.0 89.0233 86.0 91.650299 45.0 92.815697 40.0 101.023102 91.0 113.0233 109.0 115.075203 345.0 119.033997 48.0 122.311996 48.0 129.091003 118.0 143.033997 53.0 161.0448 61.0 166.391495 37.0 179.055496 104.0 183.063095 129.0 195.014206 53.0 243.034897 96.0 303.494293 71.0 303.514801 96.0 323.09729 155.0 341.108185 510.0 406.634613 47.0 409.096313 210.0 439.181 999.0 461.160797 55.0 507.169495 240.0 529.720886 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342234 PEPMASS=331.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lys-Gln (delta mass: 58.0348 Da; putative annotation: N/A; putative formula: C3H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:9840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342234 SCANS=20695 148.749603 12.0 173.542007 60.0 177.091003 41.0 229.158798 54.0 244.145905 32.0 269.189911 55.0 273.14859 846.0 273.174988 13.0 274.152008 67.0 287.200806 46.0 313.179993 999.0 314.183289 112.0 315.158997 210.0 316.162292 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342235 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 180.0936 Da; putative annotation: N/A; putative formula: C14H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C6:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342235 SCANS=20696 52.158901 215.0 55.949299 213.0 56.295799 200.0 59.0131 999.0 71.013298 893.0 83.446899 225.0 89.0243 742.0 101.0243 493.0 102.7883 389.0 104.763802 246.0 111.323997 270.0 143.773697 272.0 241.823105 266.0 279.557709 316.0 298.703491 250.0 298.777496 290.0 341.101715 449.0 359.150696 387.0 371.113312 639.0 389.162292 917.0 473.916504 292.0 521.207092 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342236 PEPMASS=693.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 524.183 Da; putative annotation: N/A; putative formula: C24H32N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342236 SCANS=20697 56.266102 30.0 67.017403 31.0 67.528801 29.0 108.020302 334.0 109.028397 145.0 123.007401 138.0 123.0438 547.0 136.015396 332.0 137.022995 34.0 138.260803 32.0 148.955307 95.0 151.038895 999.0 165.698502 31.0 216.943695 148.0 284.931305 134.0 341.116211 34.0 343.095795 44.0 348.25351 31.0 352.920105 61.0 375.124115 46.0 386.116913 49.0 387.089813 71.0 402.109894 145.0 417.132904 238.0 500.447601 36.0 693.235779 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342237 PEPMASS=513.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 320.2348 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342237 SCANS=20698 58.4842 106.0 59.012299 295.0 71.012398 329.0 72.991699 263.0 75.007301 285.0 79.429604 111.0 85.028 424.0 89.023003 222.0 94.731003 138.0 113.022903 429.0 197.506302 134.0 301.478088 154.0 331.81131 193.0 337.239014 529.0 425.020813 181.0 491.493896 147.0 513.267395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342238 PEPMASS=373.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 114.0588 Da; putative annotation: N/A; putative formula: C8H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-SA3-CC:scan:5508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342238 SCANS=20699 54.172699 11.0 57.033001 32.0 59.012299 33.0 69.6063 10.0 71.012199 47.0 73.541801 11.0 85.023102 23.0 85.028 357.0 85.064499 11.0 86.031303 85.0 87.032303 42.0 89.022903 33.0 92.110802 18.0 96.958603 630.0 96.964996 25.0 101.022903 33.0 109.169098 11.0 113.0233 15.0 119.0336 17.0 129.018204 38.0 131.022293 14.0 131.070007 155.0 133.013199 21.0 135.017395 12.0 147.028503 19.0 168.979996 17.0 191.018707 109.0 192.022095 69.0 193.0233 134.0 209.029694 221.0 210.033401 144.0 211.034103 399.0 241.001907 173.0 259.013 803.0 259.972809 14.0 280.849304 12.0 293.124695 340.0 327.054993 14.0 373.081299 999.0 373.1315 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342239 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342239 SCANS=20700 55.017601 462.0 59.012402 999.0 65.119797 303.0 69.033096 579.0 71.012299 625.0 76.410896 289.0 85.028099 356.0 87.007103 330.0 96.020103 263.0 101.023003 672.0 101.411903 265.0 105.000999 282.0 113.023003 329.0 125.022697 948.0 143.033997 646.0 192.785095 310.0 200.938004 288.0 228.974304 281.0 247.478104 288.0 253.9496 274.0 263.905212 290.0 279.303802 262.0 305.085999 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342240 PEPMASS=506.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 357.1788 Da; putative annotation: N/A; putative formula: C17H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C10:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342240 SCANS=20701 56.282101 267.0 58.382401 226.0 61.305801 218.0 68.713097 227.0 71.0131 999.0 73.028801 292.0 79.0252 224.0 89.024399 684.0 89.4543 217.0 89.922401 233.0 99.008904 323.0 101.0243 860.0 111.842903 265.0 113.024498 608.0 118.813797 255.0 131.034897 382.0 138.138306 246.0 141.724899 260.0 148.434204 277.0 161.0457 787.0 331.178101 299.0 463.220093 952.0 504.252686 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342241 PEPMASS=421.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 228.1156 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_RH2O_NEG_1:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342241 SCANS=20702 56.343399 337.0 59.012901 999.0 71.012901 511.0 71.164902 388.0 72.992104 545.0 84.529701 378.0 85.028198 451.0 87.007599 487.0 102.5224 384.0 128.620102 373.0 152.296204 331.0 189.090393 488.0 224.427094 397.0 245.121902 455.0 247.097397 447.0 259.855103 383.0 267.065796 396.0 280.181702 356.0 386.863312 379.0 421.149506 864.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342242 PEPMASS=755.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 294.2185 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:12776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342242 SCANS=20703 51.139 154.0 52.039101 161.0 53.3592 157.0 53.360401 169.0 57.280998 168.0 59.013199 171.0 62.606701 192.0 63.4104 211.0 64.496002 164.0 64.983002 163.0 65.216202 160.0 66.891197 200.0 72.389603 172.0 77.177597 229.0 83.049698 714.0 89.576202 199.0 91.3032 233.0 93.487701 224.0 99.008904 239.0 102.494904 179.0 105.355003 213.0 106.207703 187.0 109.029503 242.0 112.985603 690.0 113.024101 245.0 121.029404 564.0 135.045105 643.0 135.954803 212.0 147.045105 304.0 161.060699 446.0 189.055298 414.0 203.999405 224.0 205.086807 999.0 206.810394 200.0 207.1035 275.0 211.133606 219.0 225.1129 508.0 227.130493 206.0 253.092499 211.0 275.185394 217.0 293.212189 463.0 340.734406 212.0 373.882599 282.0 399.253906 222.0 533.607605 240.0 533.65332 217.0 605.348511 484.0 606.34967 319.0 639.494385 243.0 674.28479 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342243 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060069:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342243 SCANS=20704 104.187897 14.0 107.117599 17.0 108.218002 15.0 113.0242 121.0 113.3452 14.0 118.584 15.0 131.034897 67.0 131.378998 14.0 131.407196 15.0 131.447906 17.0 131.452896 14.0 131.457794 21.0 131.465195 30.0 131.4729 41.0 131.479996 28.0 131.485596 41.0 131.492294 60.0 131.496094 28.0 131.500305 40.0 131.511398 28.0 131.517899 22.0 131.533798 26.0 142.957397 14.0 145.528 14.0 157.014008 26.0 163.0242 28.0 165.128296 111.0 167.107407 22.0 173.699707 15.0 175.024399 255.0 192.756805 14.0 193.034897 999.0 219.139297 14.0 225.113007 43.0 226.116302 63.0 227.128296 311.0 242.6474 13.0 246.014099 17.0 285.134094 43.0 305.554413 14.0 315.190186 15.0 323.149506 22.0 343.139587 19.0 354.064514 92.0 355.067291 19.0 357.122009 20.0 361.142212 21.0 370.484497 17.0 384.304199 16.0 385.149414 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342244 PEPMASS=859.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.908 Da; putative annotation: N/A; putative formula: C13H20NO21P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:5420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342244 SCANS=20705 64.682602 128.0 71.012497 352.0 73.028198 223.0 78.957703 625.0 83.012497 163.0 89.023003 412.0 100.039101 305.0 101.023201 927.0 101.688797 146.0 113.022903 395.0 119.033897 183.0 124.770103 147.0 142.049606 201.0 143.033401 193.0 161.044205 317.0 170.216995 170.0 202.070908 192.0 205.071106 259.0 214.528 999.0 243.853302 152.0 248.390594 203.0 257.198303 154.0 260.872406 501.0 262.09259 295.0 302.637299 171.0 302.65509 234.0 330.187988 172.0 407.981995 171.0 489.810608 158.0 574.45282 325.0 575.453674 175.0 582.876526 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342245 PEPMASS=157.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Oxocyclobutanecarboxylic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:5459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342245 SCANS=20706 59.013199 17.0 69.033997 999.0 70.0373 50.0 71.013298 161.0 85.029099 37.0 102.988602 13.0 113.024498 201.0 114.027802 15.0 114.056 62.0 115.003799 16.0 130.983597 21.0 157.014206 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342246 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342246 SCANS=20707 51.5089 14.0 64.3993 20.0 71.014297 18.0 78.954498 31.0 78.959099 807.0 91.459702 39.0 96.960297 26.0 96.969704 502.0 109.029503 229.0 116.557503 25.0 153.092697 56.0 155.812897 25.0 158.978699 24.0 159.033295 24.0 159.045395 101.0 160.716705 20.0 173.060699 53.0 185.061295 32.0 189.056107 78.0 191.072403 42.0 197.081802 131.0 203.072006 36.0 211.040207 27.0 212.048492 40.0 213.057404 31.0 240.043198 72.0 241.052002 152.0 255.066498 75.0 267.066711 51.0 299.092712 88.0 313.108704 83.0 329.102905 42.0 344.127014 161.0 352.207306 24.0 359.150391 999.0 419.479614 28.0 506.826996 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342247 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B1:scan:55 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342247 SCANS=20708 51.546299 127.0 51.563301 133.0 52.860401 118.0 53.912701 129.0 54.192101 122.0 59.013199 313.0 65.408897 137.0 70.199402 138.0 71.013298 691.0 71.363998 136.0 72.992699 538.0 73.028999 172.0 75.0084 517.0 85.029099 429.0 87.008499 567.0 103.068001 164.0 111.008698 999.0 113.0243 227.0 115.003799 985.0 129.019302 168.0 133.014099 303.0 155.0354 200.0 160.933197 302.0 177.018906 291.0 200.944199 313.0 221.132507 167.0 265.056488 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342248 PEPMASS=519.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 178.0483 Da; putative annotation: N/A; putative formula: C7H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342248 SCANS=20709 72.989998 333.0 75.007698 285.0 85.024597 666.0 87.009697 285.0 88.751404 285.0 89.023003 999.0 91.004303 285.0 96.956001 285.0 99.0065 285.0 100.725502 285.0 100.999298 333.0 105.022903 285.0 113.021896 999.0 113.969597 285.0 117.012802 285.0 119.029602 666.0 130.966095 285.0 143.030396 333.0 147.027893 285.0 149.045593 666.0 159.031906 666.0 161.044403 666.0 163.982605 285.0 168.985397 333.0 173.052597 285.0 177.039001 285.0 178.936401 333.0 179.054901 999.0 210.989105 333.0 237.078705 285.0 238.986694 666.0 268.986115 285.0 278.976898 285.0 292.995605 285.0 294.069489 285.0 297.019501 285.0 309.179108 285.0 339.178711 333.0 341.008514 666.0 341.125305 285.0 349.051208 285.0 350.978485 285.0 372.154205 285.0 380.968201 285.0 392.985687 285.0 428.986603 333.0 457.968689 285.0 459.042999 333.0 459.329102 999.0 519.264587 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342249 PEPMASS=513.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 304.188 Da; putative annotation: N/A; putative formula: C15H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342249 SCANS=20710 55.0182 18.0 57.033901 33.0 58.005501 23.0 59.010399 19.0 59.013199 291.0 71.013298 297.0 72.992599 48.0 73.029099 66.0 83.013397 64.0 85.029198 152.0 87.008499 15.0 89.0242 130.0 95.013802 11.0 97.029503 14.0 99.008698 41.0 101.024498 215.0 109.139397 10.0 111.008904 30.0 113.024498 72.0 115.040497 15.0 115.921097 11.0 116.928596 63.0 131.035004 62.0 135.374207 11.0 149.045593 26.0 161.045502 11.0 233.066406 13.0 300.06839 11.0 321.191895 236.0 429.581909 11.0 453.234192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342250 PEPMASS=252.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 69.9688 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342250 SCANS=20711 65.7164 57.0 73.597504 65.0 82.899803 58.0 82.950996 66.0 89.024002 181.0 94.029701 71.0 97.615303 67.0 107.262398 56.0 111.008598 73.0 126.150703 62.0 133.014099 211.0 149.048004 97.0 154.264297 62.0 164.071594 999.0 165.074799 191.0 165.826996 69.0 179.162796 65.0 208.061203 218.0 212.423492 66.0 237.641602 78.0 249.839493 71.0 252.479797 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342251 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 107.4177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S077:scan:10796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342251 SCANS=20712 106.0289 42.0 106.036102 50.0 121.0569 36.0 127.054901 92.0 133.019501 19.0 149.033905 247.0 164.061798 999.0 165.069794 63.0 209.0457 105.0 216.006607 72.0 283.088287 110.0 283.159607 110.0 283.995911 27.0 284.100586 27.0 284.12439 299.0 284.283997 82.0 285.145813 165.0 285.171906 368.0 287.14801 55.0 287.170105 110.0 289.004211 425.0 289.023712 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342252 PEPMASS=327.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 148.0376 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342252 SCANS=20713 76.6623 10.0 78.958504 24.0 83.013199 50.0 85.029198 254.0 87.008301 67.0 89.024101 750.0 91.924004 11.0 94.990196 12.0 95.013702 22.0 97.028999 23.0 99.0084 48.0 101.024399 922.0 113.024498 622.0 119.026703 17.0 119.035103 343.0 125.023903 12.0 130.405396 11.0 131.035095 453.0 143.035095 113.0 146.938705 25.0 149.045593 110.0 159.0298 45.0 161.045807 423.0 168.043198 999.0 179.056396 420.0 181.898499 14.0 183.913605 12.0 190.928802 14.0 191.056595 203.0 203.076004 11.0 207.089401 10.0 221.066895 416.0 241.095993 13.0 263.077209 60.0 266.149902 11.0 298.940186 21.0 326.997894 10.0 327.093201 32.0 327.132904 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342253 PEPMASS=385.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 25.9808 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342253 SCANS=20714 57.034901 23.0 66.892097 16.0 74.142799 16.0 124.017403 29.0 125.098297 23.0 136.895203 29.0 149.811707 17.0 150.657196 16.0 151.076797 33.0 152.012207 47.0 152.081207 35.0 153.014694 19.0 153.082901 23.0 177.020905 82.0 178.024307 62.0 179.025497 59.0 193.087799 274.0 194.091095 296.0 194.1129 24.0 195.093506 275.0 203.108795 86.0 208.071396 28.0 209.072693 24.0 218.095901 16.0 219.067993 51.0 220.073502 111.0 221.077393 136.0 222.080902 93.0 231.065903 18.0 232.068604 21.0 234.090103 16.0 249.070297 41.0 250.076202 23.0 283.130005 22.0 300.133209 20.0 301.137299 60.0 325.182312 110.0 328.125397 34.0 341.138306 27.0 342.147095 23.0 343.145905 182.0 343.194 198.0 344.119385 24.0 357.13559 51.0 358.138794 61.0 359.083588 19.0 359.14151 999.0 359.198486 20.0 369.123688 27.0 369.174286 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342254 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342254 SCANS=20715 70.764198 94.0 71.2071 89.0 79.805099 89.0 85.027702 140.0 96.958504 164.0 111.434898 122.0 125.022598 124.0 131.189697 99.0 138.030807 170.0 142.279099 104.0 153.054703 444.0 167.033401 123.0 167.070206 625.0 182.020706 211.0 197.0448 999.0 198.935898 124.0 209.045197 270.0 213.940308 104.0 260.873199 575.0 261.135895 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342255 PEPMASS=629.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 450.1738 Da; putative annotation: N/A; putative formula: C24H28N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342255 SCANS=20716 51.426498 101.0 52.799599 91.0 55.017399 124.0 59.012501 761.0 63.6824 89.0 69.323196 559.0 71.012497 999.0 73.028 185.0 74.970299 90.0 78.526497 92.0 82.862297 93.0 85.028 278.0 89.022903 394.0 96.778099 226.0 98.739098 103.0 101.022797 426.0 113.022797 274.0 117.984497 97.0 119.032799 157.0 121.064201 106.0 121.202904 92.0 125.023201 108.0 127.789001 92.0 147.3255 113.0 161.043793 151.0 179.055206 341.0 221.065094 255.0 232.838501 101.0 293.280792 105.0 307.837006 115.0 521.187683 519.0 533.188171 602.0 551.198303 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342256 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 25.9892 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342256 SCANS=20717 201.273895 18.0 215.183899 22.0 217.172394 22.0 219.183807 18.0 233.142303 69.0 234.965393 12.0 245.275299 18.0 249.190506 14.0 251.200104 11.0 259.252197 83.0 261.080902 15.0 263.042206 24.0 264.896393 12.0 275.090607 12.0 277.110992 215.0 285.178009 18.0 289.194397 49.0 291.345795 12.0 292.982208 43.0 303.147308 179.0 304.943787 25.0 319.174988 49.0 320.0242 15.0 321.151489 999.0 328.965302 14.0 333.164703 71.0 337.166412 15.0 337.737793 15.0 347.229706 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342257 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 228.1519 Da; putative annotation: N/A; putative formula: C9H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_49:scan:2844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342257 SCANS=20718 55.0186 131.0 57.0341 550.0 59.0135 999.0 71.013802 211.0 72.992897 415.0 73.029198 445.0 80.964996 146.0 80.977699 130.0 83.050301 190.0 85.029404 236.0 87.008499 416.0 87.044998 159.0 96.960197 213.0 97.029404 181.0 99.044899 300.0 109.029404 159.0 109.065697 229.0 111.044998 237.0 112.127998 131.0 112.985001 301.0 113.0243 267.0 115.040001 188.0 116.928497 144.0 120.522499 158.0 125.060898 148.0 125.096199 150.0 126.904602 496.0 137.060593 159.0 146.453094 254.0 146.463196 327.0 146.484695 243.0 151.076401 181.0 161.097397 205.0 163.076401 163.0 177.092499 196.0 187.113998 205.0 215.144394 177.0 229.121902 175.0 231.1362 172.0 245.156494 200.0 245.191193 161.0 271.171387 233.0 271.203796 146.0 377.2005 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342258 PEPMASS=498.855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 141.7512 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098469_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342258 SCANS=20719 59.012402 216.0 61.986698 119.0 64.6623 119.0 71.012199 334.0 72.991501 370.0 75.007301 228.0 79.122299 133.0 85.028099 237.0 85.548103 133.0 87.007301 176.0 89.022903 250.0 96.958702 737.0 97.027901 233.0 99.007401 187.0 99.339401 124.0 101.022903 266.0 113.022797 342.0 116.327904 134.0 129.018204 233.0 136.423706 129.0 139.685104 138.0 159.029099 140.0 161.045303 130.0 176.900696 135.0 186.928604 999.0 244.8172 145.0 247.195099 141.0 260.873413 871.0 262.869904 287.0 266.899811 195.0 278.913788 366.0 294.893311 396.0 305.075714 135.0 310.910492 145.0 357.103699 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342259 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.0377 Da; putative annotation: 3-Dehydroquinic acid; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342259 SCANS=20720 52.9547 22.0 53.9412 20.0 56.8731 22.0 59.012901 129.0 61.987301 43.0 66.611397 23.0 71.012703 92.0 80.068398 27.0 84.044098 41.0 85.028503 58.0 89.0233 58.0 101.023598 55.0 109.039497 62.0 113.023399 36.0 116.070396 92.0 125.024002 23.0 127.039597 38.0 127.0504 999.0 127.0597 18.0 127.061401 31.0 128.034805 26.0 130.086197 71.0 130.658493 20.0 131.089706 32.0 163.060501 376.0 164.070999 21.0 179.045197 35.0 207.076996 92.0 217.098206 46.0 221.7659 30.0 239.077103 21.0 247.0849 19.0 265.047089 28.0 273.124207 35.0 289.092102 53.0 291.135895 41.0 317.085785 45.0 335.087494 71.0 335.129486 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342260 PEPMASS=528.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 439.1689 Da; putative annotation: N/A; putative formula: C17H29NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:4199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342260 SCANS=20721 58.005299 183.0 58.005699 180.0 59.012501 171.0 59.013 303.0 59.013401 407.0 59.013802 325.0 59.014301 186.0 71.012398 346.0 71.013 603.0 71.013496 804.0 71.014099 647.0 71.014702 377.0 72.992302 206.0 72.992897 294.0 72.993401 256.0 72.994003 152.0 89.022499 307.0 89.0233 636.0 89.024101 988.0 89.024902 999.0 89.025703 647.0 89.026497 313.0 100.039299 233.0 100.040298 334.0 100.041199 279.0 100.042198 161.0 101.021797 144.0 101.022797 344.0 101.023697 560.0 101.024696 615.0 101.025703 420.0 101.026604 220.0 103.039299 142.0 103.040298 162.0 119.032303 152.0 119.033501 274.0 119.034798 370.0 119.036003 294.0 119.037201 169.0 145.049194 239.0 145.050797 304.0 145.052505 225.0 163.057297 341.0 163.059204 601.0 163.061203 800.0 163.063202 640.0 163.065201 377.0 247.078293 176.0 247.082001 237.0 247.085693 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342261 PEPMASS=242.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 73.0165 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_502:scan:7658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342261 SCANS=20722 51.4902 152.0 54.147598 178.0 66.575897 204.0 94.897003 182.0 114.962303 178.0 115.055099 233.0 141.071106 999.0 169.065903 845.0 197.061203 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342262 PEPMASS=543.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 332.1979 Da; putative annotation: N/A; putative formula: C14H29N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:11242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342262 SCANS=20723 50.5271 248.0 55.126598 283.0 58.012299 247.0 59.013302 862.0 61.920601 343.0 62.417702 275.0 71.013397 838.0 74.781998 330.0 78.692299 292.0 83.240799 295.0 84.614601 313.0 85.029198 447.0 87.008598 385.0 89.0243 999.0 91.9133 392.0 92.232903 294.0 97.1912 309.0 98.975098 265.0 100.444 336.0 100.697701 325.0 101.024498 858.0 108.003601 294.0 109.838799 305.0 113.024399 425.0 132.462799 321.0 146.229294 322.0 162.820297 276.0 169.014404 414.0 191.500397 285.0 193.069 264.0 198.668594 315.0 203.786301 297.0 240.250305 333.0 265.71991 427.0 284.002106 331.0 313.655792 359.0 335.222687 450.0 387.13031 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342263 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342263 SCANS=20724 55.017899 179.0 59.012798 473.0 71.012802 312.0 72.991997 681.0 73.028503 999.0 75.007698 481.0 81.0336 223.0 83.012802 270.0 85.028397 378.0 87.007698 568.0 87.0439 221.0 95.012703 190.0 97.028297 437.0 99.007698 370.0 99.044098 309.0 101.023201 320.0 109.028503 269.0 111.007599 283.0 111.044098 266.0 113.023499 337.0 115.0392 290.0 121.064697 181.0 123.044197 425.0 125.023903 287.0 125.059898 235.0 127.038696 197.0 137.059799 490.0 139.039001 311.0 139.075607 200.0 141.054993 275.0 149.059998 200.0 151.0392 189.0 151.076004 194.0 153.054504 190.0 155.0345 196.0 161.060699 304.0 165.054901 307.0 165.091293 213.0 173.059998 188.0 189.054703 211.0 191.070496 206.0 218.718796 567.0 218.745804 549.0 245.081604 188.0 247.095001 192.0 259.095795 193.0 277.109497 221.0 303.157196 219.0 471.147888 390.0 471.191315 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342264 PEPMASS=410.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 242.1394 Da; putative annotation: N/A; putative formula: C11H14N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342264 SCANS=20725 98.024498 48.0 107.037102 17.0 112.049004 51.0 122.0597 257.0 129.110001 55.0 138.056198 198.0 139.058395 57.0 150.055603 999.0 151.058594 108.0 153.065704 139.0 165.103302 103.0 166.051193 587.0 167.084106 104.0 168.067505 867.0 182.093597 86.0 207.107498 46.0 208.112106 139.0 226.119598 642.0 366.210907 107.0 410.21759 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342265 PEPMASS=449.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 360.1421 Da; putative annotation: N/A; putative formula: C16H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342265 SCANS=20726 55.017502 20.0 58.004398 16.0 59.012501 999.0 59.015701 18.0 69.033203 23.0 69.595802 65.0 71.008499 14.0 71.012497 319.0 72.9916 25.0 73.028099 193.0 75.007301 13.0 83.012398 73.0 85.028198 67.0 87.007103 18.0 89.023003 41.0 96.7798 22.0 99.007401 24.0 101.023102 134.0 109.064301 52.0 113.022903 67.0 119.033501 26.0 121.064499 97.0 133.064102 52.0 135.043503 15.0 135.0802 21.0 147.079803 15.0 151.074997 119.0 153.000397 58.0 154.008408 54.0 161.0439 33.0 165.054001 25.0 165.090897 24.0 169.085693 19.0 183.064407 17.0 183.100693 14.0 184.018799 209.0 197.080307 35.0 199.042297 178.0 223.096603 14.0 249.061493 15.0 313.129303 308.0 355.137909 32.0 357.297913 14.0 384.418304 13.0 387.129486 22.0 399.128906 142.0 417.138794 16.0 419.156494 149.0 431.156006 84.0 449.157715 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342266 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 35.172 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta16_12HRS_E_LIPID_083_NEG_24Mar16_Legolas_Mclass:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342266 SCANS=20727 155.275299 295.0 165.182205 270.0 174.025696 660.0 183.199905 999.0 184.157196 117.0 209.283295 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342267 PEPMASS=585.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.0403 Da; putative annotation: N/A; putative formula: C25H12O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342267 SCANS=20728 59.014 384.0 61.3414 148.0 71.013901 986.0 73.040604 164.0 74.593102 133.0 78.885399 138.0 78.959396 498.0 80.974998 608.0 85.029701 495.0 95.014 197.0 101.024597 251.0 113.024696 999.0 118.296799 138.0 143.035294 208.0 153.017502 395.0 155.032501 167.0 161.045303 563.0 220.361298 162.0 383.06781 849.0 405.045013 848.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342268 PEPMASS=711.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 520.2152 Da; putative annotation: N/A; putative formula: C36H28N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342268 SCANS=20729 59.012501 424.0 69.033096 15.0 71.012497 240.0 73.028 42.0 82.373901 14.0 83.012199 23.0 85.028099 98.0 87.007401 25.0 89.023003 342.0 91.8013 15.0 95.012703 21.0 99.007599 27.0 101.023003 267.0 111.006699 17.0 113.0159 21.0 113.023201 271.0 114.054802 30.0 116.070602 96.0 119.033798 135.0 119.048798 51.0 121.564201 18.0 121.694702 14.0 125.023399 36.0 128.034195 20.0 129.102097 23.0 131.033096 20.0 147.297195 16.0 161.023605 25.0 161.044495 60.0 163.039093 109.0 163.111801 43.0 179.055298 74.0 191.055206 999.0 192.059402 27.0 207.102097 55.0 221.065994 130.0 222.124298 17.0 225.111893 21.0 240.135101 44.0 242.186707 18.0 257.809113 15.0 357.213593 59.0 383.118896 59.0 387.167114 50.0 399.397003 17.0 549.220215 60.0 666.072083 17.0 711.271423 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342269 PEPMASS=439.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 262.1211 Da; putative annotation: N/A; putative formula: C8H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342269 SCANS=20730 57.033699 314.0 59.012798 678.0 71.012802 337.0 72.992203 605.0 73.028397 688.0 75.007698 395.0 85.028503 432.0 87.007797 590.0 87.0439 219.0 97.028397 331.0 99.007797 259.0 99.043999 295.0 101.0233 250.0 109.028397 283.0 110.023804 258.0 111.044601 480.0 113.023697 288.0 113.060303 216.0 121.0644 195.0 123.044601 243.0 123.0802 201.0 125.023003 299.0 125.0606 201.0 139.039398 234.0 149.059799 224.0 151.039398 280.0 153.054703 223.0 163.076294 251.0 173.060501 207.0 175.076004 282.0 177.091095 201.0 179.069901 232.0 203.070099 203.0 203.108002 227.0 205.086502 277.0 215.072006 202.0 217.0867 240.0 218.901306 807.0 218.928299 472.0 219.102005 196.0 229.123596 289.0 261.115295 264.0 273.112793 209.0 275.128906 279.0 301.145905 225.0 303.163605 285.0 319.119904 225.0 361.131805 244.0 393.157593 227.0 439.162415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342270 PEPMASS=795.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 634.2692 Da; putative annotation: N/A; putative formula: C32H42O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342270 SCANS=20731 55.017601 229.0 59.012402 251.0 67.068001 355.0 69.032997 64.0 71.012497 999.0 73.028198 433.0 79.017502 282.0 81.033203 86.0 83.012497 573.0 85.028297 214.0 85.999702 86.0 87.007301 108.0 95.012604 222.0 96.912598 100.0 97.028297 476.0 99.007599 691.0 101.0233 757.0 109.028397 61.0 113.023399 481.0 114.031197 108.0 115.039001 390.0 116.9272 134.0 124.014999 65.0 125.023399 395.0 127.038902 126.0 139.039505 99.0 143.034302 196.0 157.049896 147.0 161.044693 898.0 175.060699 806.0 235.081497 95.0 249.097397 127.0 263.112793 55.0 291.107788 83.0 305.123199 82.0 425.164001 62.0 481.190002 68.0 495.20871 131.0 541.208984 62.0 573.237427 133.0 587.254395 145.0 615.249084 167.0 629.26178 84.0 657.26062 286.0 671.276184 578.0 689.288025 334.0 699.272583 85.0 717.277893 263.0 749.309692 445.0 795.313416 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342271 PEPMASS=248.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep2:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342271 SCANS=20732 57.0341 55.0 58.029301 208.0 59.013302 464.0 69.033997 72.0 70.029404 70.0 71.013298 439.0 73.0289 402.0 79.956596 61.0 80.9645 127.0 82.029198 122.0 84.0448 62.0 85.028801 155.0 86.000099 131.0 87.008102 73.0 88.039703 121.0 89.023697 63.0 97.028603 101.0 98.060303 60.0 99.007896 77.0 99.0317 64.0 100.039398 999.0 101.023499 210.0 108.044701 66.0 110.023903 94.0 112.039703 171.0 112.984901 76.0 113.024002 56.0 114.055199 146.0 115.039001 68.0 124.039597 79.0 126.055298 195.0 127.039001 77.0 138.055206 198.0 142.050293 116.0 156.065903 71.0 175.976898 59.0 176.091904 238.0 178.277496 132.0 202.071198 86.0 204.065399 62.0 204.1017 159.0 204.112 58.0 206.102097 120.0 218.102005 716.0 248.021393 58.0 248.054794 82.0 248.076294 177.0 248.090897 117.0 248.112305 568.0 248.126999 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342272 PEPMASS=355.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.0683 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_24_HILICneg:scan:12517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342272 SCANS=20733 55.356499 160.0 59.014 549.0 71.013901 256.0 84.090698 150.0 87.009003 343.0 89.0243 257.0 101.024498 339.0 114.056503 449.0 119.0354 185.0 143.035995 171.0 145.099304 378.0 161.045807 307.0 193.071701 380.0 198.162994 214.0 202.248398 171.0 354.990906 200.0 355.119812 999.0 355.235809 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342273 PEPMASS=383.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 42.0127 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342273 SCANS=20734 57.0336 175.0 59.012798 612.0 71.012802 479.0 72.991997 416.0 73.028397 309.0 75.007698 202.0 78.958 401.0 80.964104 233.0 83.012703 159.0 85.028503 699.0 87.007797 401.0 89.023499 256.0 95.012802 156.0 96.959099 685.0 96.968697 268.0 97.028503 250.0 99.007797 290.0 100.039398 120.0 101.023399 404.0 103.919098 152.0 110.023697 150.0 111.007698 174.0 112.039299 155.0 113.023499 999.0 115.039299 119.0 116.927498 138.0 117.018303 124.0 123.044197 125.0 124.039398 131.0 125.023499 168.0 127.039001 182.0 129.018494 136.0 138.055206 157.0 143.034393 149.0 145.049698 128.0 147.080704 129.0 161.044601 213.0 161.096207 141.0 163.075699 130.0 190.087296 135.0 193.071198 181.0 207.087204 144.0 233.081604 137.0 339.108795 123.0 339.129486 189.0 382.081512 301.0 382.117706 185.0 383.059814 347.0 383.098389 436.0 383.123505 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342274 PEPMASS=411.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 214.0468 Da; putative annotation: N/A; putative formula: C13H12O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097172_n:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342274 SCANS=20735 55.376202 86.0 65.221703 93.0 71.012398 102.0 78.128197 107.0 121.1828 105.0 137.023499 97.0 138.032196 111.0 153.055099 232.0 163.412201 93.0 172.483704 98.0 181.086899 201.0 182.0215 154.0 197.045105 999.0 220.818604 119.0 269.015686 144.0 343.103485 283.0 345.235504 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342275 PEPMASS=306.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:26_b3t2_blank:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342275 SCANS=20736 51.051701 81.0 88.550301 78.0 98.0243 79.0 110.6465 88.0 118.065498 97.0 140.070801 100.0 146.079895 84.0 176.071106 999.0 239.331406 81.0 260.914398 97.0 302.666687 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342276 PEPMASS=250.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342276 SCANS=20737 91.018097 517.0 94.032204 127.0 99.009598 131.0 102.058197 232.0 125.872398 258.0 134.027603 494.0 135.041702 115.0 160.046204 374.0 162.019699 999.0 162.056793 125.0 163.029297 168.0 191.060898 136.0 206.078201 71.0 250.147507 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342277 PEPMASS=569.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 228.1624 Da; putative annotation: N/A; putative formula: C15H20N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342277 SCANS=20738 59.012798 999.0 62.706501 254.0 68.291199 278.0 80.789101 317.0 89.0233 698.0 91.736504 307.0 101.023399 841.0 107.594398 322.0 113.023499 478.0 115.075401 855.0 127.056 326.0 161.224594 279.0 179.055206 308.0 180.068802 282.0 290.417511 300.0 302.427704 297.0 303.498291 283.0 323.098114 429.0 341.10791 622.0 439.179596 436.0 526.570984 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342278 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 270.1102 Da; putative annotation: N/A; putative formula: C13H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342278 SCANS=20739 53.877399 13.0 54.4519 12.0 55.0182 46.0 57.033798 49.0 57.819 13.0 58.005299 37.0 59.013199 517.0 67.540901 14.0 69.033997 47.0 71.013397 899.0 72.992599 67.0 73.028999 212.0 75.008301 15.0 81.033897 19.0 83.013496 115.0 85.029099 363.0 87.008301 53.0 89.0242 366.0 92.066299 26.0 93.034302 56.0 95.013702 74.0 97.029404 40.0 99.008499 112.0 99.909698 14.0 101.024399 466.0 101.030899 31.0 107.050102 143.0 108.021599 24.0 113.024498 219.0 116.928497 106.0 125.024902 72.0 131.035202 67.0 137.0242 67.0 143.035095 22.0 149.045303 108.0 152.011902 19.0 153.018799 28.0 155.545395 14.0 159.029694 22.0 161.0457 147.0 169.335205 16.0 190.522507 14.0 191.055206 17.0 233.066406 24.0 269.102997 999.0 279.231812 27.0 281.056 18.0 293.087799 272.0 401.145203 795.0 461.116486 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342279 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 238.0697 Da; putative annotation: N/A; putative formula: C9H18O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14026:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342279 SCANS=20740 59.012798 17.0 71.012901 20.0 74.407402 16.0 74.840202 16.0 89.023399 28.0 91.657501 35.0 109.028702 94.0 121.028397 51.0 122.036598 25.0 123.008202 27.0 123.044502 16.0 136.016006 191.0 146.037003 28.0 147.0448 31.0 148.016296 28.0 151.039505 298.0 153.054398 19.0 159.045105 30.0 160.052505 76.0 161.060303 43.0 163.039597 108.0 172.052094 41.0 175.039993 57.0 175.076202 44.0 176.048004 53.0 177.054901 24.0 181.0495 27.0 189.055298 52.0 190.0634 92.0 191.070999 97.0 193.050995 32.0 211.061493 34.0 251.071701 26.0 267.067413 42.0 279.067291 145.0 294.091187 66.0 297.078094 30.0 297.113586 31.0 303.226013 17.0 309.11441 24.0 311.091003 16.0 312.100586 175.0 327.124298 999.0 329.141388 40.0 343.11969 71.0 357.135193 486.0 373.125702 34.0 403.142212 137.0 489.181793 29.0 565.195496 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342280 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 54.0204 Da; putative annotation: N/A; putative formula: C2H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342280 SCANS=20741 74.070801 19.0 74.743202 20.0 109.5466 23.0 121.028503 34.0 122.0364 222.0 166.062393 24.0 167.070297 999.0 173.537399 285.0 173.555801 60.0 193.085693 171.0 221.080795 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342281 PEPMASS=655.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 327.0862 Da; putative annotation: N/A; putative formula: C9H13N9O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_51NEG:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342281 SCANS=20742 58.637299 103.0 59.168499 101.0 62.8433 106.0 69.577599 125.0 70.901398 100.0 71.987396 102.0 75.008904 156.0 78.822197 97.0 82.096603 105.0 85.029701 366.0 95.014297 259.0 95.583099 123.0 99.009102 145.0 111.824799 105.0 113.025002 999.0 114.028198 320.0 115.596397 110.0 129.019699 117.0 150.056793 514.0 151.059998 134.0 152.031097 129.0 162.680893 107.0 175.025497 233.0 185.739304 128.0 196.666 103.0 208.892502 106.0 279.924194 105.0 326.090515 931.0 327.094086 731.0 328.094696 619.0 331.37851 125.0 509.835693 109.0 616.711121 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342282 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 18.019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_2:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342282 SCANS=20743 55.581902 24.0 63.134701 22.0 64.879601 24.0 89.879303 30.0 95.329697 24.0 108.044601 67.0 122.036201 45.0 122.060303 47.0 124.0401 35.0 134.037598 28.0 136.040207 87.0 136.052505 95.0 148.076004 122.0 149.060104 316.0 150.001404 27.0 150.055298 258.0 151.051193 47.0 151.075302 200.0 152.070297 30.0 175.245697 24.0 176.070908 363.0 176.085205 24.0 177.029907 31.0 177.055206 733.0 179.059692 35.0 194.046799 91.0 194.082703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342283 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 220.0375 Da; putative annotation: N/A; putative formula: C11H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342283 SCANS=20744 57.033501 247.0 59.012798 652.0 69.033501 156.0 71.012802 542.0 72.992104 496.0 73.028397 439.0 75.007896 591.0 80.964104 156.0 83.012802 186.0 83.049301 153.0 85.028603 644.0 87.007797 636.0 89.023399 373.0 95.049004 158.0 97.028397 249.0 99.007599 271.0 99.0438 229.0 101.023399 311.0 110.974602 231.0 111.043999 221.0 113.023399 700.0 115.0392 142.0 121.064499 172.0 123.043602 164.0 125.0233 166.0 127.039101 199.0 129.018402 200.0 131.033798 130.0 135.080597 147.0 143.034103 181.0 147.080704 158.0 149.059601 128.0 161.0961 168.0 163.060394 291.0 163.075302 153.0 163.112396 189.0 171.117203 125.0 175.076202 161.0 177.0914 126.0 189.091003 208.0 189.127197 173.0 193.071106 185.0 215.106995 148.0 220.135605 383.0 233.119095 184.0 277.111115 233.0 295.118805 193.0 321.100403 234.0 339.109802 517.0 383.095398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342284 PEPMASS=471.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 278.2247 Da; putative annotation: N/A; putative formula: C18H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:7426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342284 SCANS=20745 53.757401 82.0 57.0331 124.0 59.012402 372.0 61.064602 70.0 68.389503 85.0 71.012497 412.0 72.991501 198.0 74.960999 73.0 75.007301 643.0 85.028 653.0 87.007103 217.0 89.022903 93.0 99.007301 97.0 113.0233 540.0 153.395096 88.0 230.960007 122.0 251.199493 97.0 277.219208 89.0 295.197693 96.0 295.227386 428.0 433.925201 93.0 447.924713 103.0 465.557495 110.0 471.256989 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342285 PEPMASS=1353.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 1012.3124 Da; putative annotation: N/A; putative formula: C58H40N14O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_1:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342285 SCANS=20746 92.431801 328.0 96.449097 246.0 97.028099 441.0 101.022903 906.0 113.022697 328.0 125.022797 290.0 143.033493 344.0 161.044296 999.0 165.120499 257.0 179.056 261.0 203.056396 317.0 214.406906 251.0 221.065598 346.0 291.941803 253.0 323.098785 279.0 329.589294 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342286 PEPMASS=517.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 342.2799 Da; putative annotation: N/A; putative formula: C19H39N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342286 SCANS=20747 57.034401 303.0 59.013699 211.0 71.013603 239.0 72.5093 127.0 75.008598 422.0 85.029099 488.0 97.190804 139.0 103.004097 142.0 107.549698 130.0 113.0243 870.0 116.9282 208.0 128.309998 134.0 178.290207 137.0 187.133896 183.0 202.0327 141.0 281.248108 143.0 297.278992 176.0 324.685486 166.0 341.270294 999.0 454.80719 137.0 478.737091 150.0 517.234009 293.0 517.314819 900.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342287 PEPMASS=277.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 98.0055 Da; putative annotation: N/A; putative formula: C2H2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1082M_20210405_10wk_FBG:scan:4142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342287 SCANS=20748 50.250099 150.0 50.526001 148.0 52.2836 162.0 52.993698 142.0 55.219299 182.0 55.909199 137.0 56.410801 143.0 59.012798 493.0 60.7076 137.0 63.4813 144.0 71.012802 465.0 71.741096 143.0 89.0233 859.0 92.948402 145.0 93.6474 143.0 94.357803 139.0 100.087502 154.0 101.0233 321.0 101.159203 181.0 102.643997 139.0 103.925003 138.0 104.2043 204.0 113.0233 336.0 116.1866 168.0 116.927399 216.0 119.033897 273.0 131.2099 163.0 131.485001 147.0 133.845398 184.0 146.113007 164.0 146.552704 145.0 150.687103 152.0 161.044495 199.0 163.900299 158.0 172.303894 169.0 179.054993 554.0 180.905304 145.0 199.676697 139.0 215.897598 156.0 217.029007 505.0 218.947403 891.0 219.112396 137.0 238.911102 312.0 252.910095 147.0 256.868103 164.0 256.921295 159.0 258.918213 235.0 272.613586 180.0 276.875885 999.0 277.041107 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342288 PEPMASS=885.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 724.3871 Da; putative annotation: N/A; putative formula: C39H56N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8435:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342288 SCANS=20749 85.0271 47.0 95.009499 26.0 99.007202 35.0 101.022499 141.0 111.010201 32.0 113.022499 203.0 119.032402 96.0 125.016998 24.0 129.015198 70.0 131.034897 45.0 143.035507 93.0 158.034195 50.0 159.027695 123.0 161.042404 546.0 162.045898 25.0 179.055206 136.0 179.890198 17.0 180.0616 27.0 187.097305 29.0 191.1409 36.0 195.062393 25.0 208.939102 34.0 221.058502 17.0 233.066696 69.0 245.060806 87.0 250.983307 38.0 263.078094 105.0 288.189514 21.0 289.067505 21.0 313.050201 23.0 316.117493 25.0 323.095886 68.0 359.100403 18.0 363.088013 23.0 377.218689 21.0 410.229889 28.0 464.575989 17.0 469.279694 17.0 480.255188 18.0 497.293213 91.0 498.295197 21.0 498.331207 18.0 659.342529 202.0 660.340088 42.0 789.4104 20.0 820.333679 17.0 821.397217 999.0 822.383179 155.0 840.409973 26.0 885.398376 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342289 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 108.094 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A3:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342289 SCANS=20750 57.0341 125.0 59.013199 999.0 59.590599 60.0 71.013298 124.0 71.049797 74.0 73.029198 207.0 75.008598 269.0 75.186897 63.0 85.029198 105.0 87.008904 206.0 87.044998 114.0 94.366402 67.0 97.029999 75.0 99.0457 95.0 101.061203 85.0 102.979103 65.0 115.040604 266.0 125.025101 122.0 125.061897 148.0 125.0979 217.0 129.058304 66.0 136.916107 88.0 145.087204 91.0 155.107895 98.0 167.107498 106.0 169.123795 114.0 171.1035 257.0 173.082993 108.0 176.805496 77.0 179.108597 228.0 180.193893 69.0 185.118607 396.0 187.098206 147.0 189.0784 74.0 197.118195 616.0 199.097198 421.0 201.113098 477.0 211.096802 73.0 213.114594 79.0 215.130707 102.0 223.097702 395.0 226.065201 75.0 241.107605 347.0 259.118713 107.0 283.156494 89.0 285.077515 206.0 285.135986 276.0 299.143188 90.0 303.149597 86.0 303.183014 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342290 PEPMASS=355.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 169.0775 Da; putative annotation: N/A; putative formula: C7H12N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342290 SCANS=20751 74.991203 19.0 91.055496 296.0 114.0923 61.0 127.050499 77.0 135.044495 96.0 138.057297 26.0 142.087799 999.0 143.033005 23.0 168.064606 43.0 186.076996 381.0 219.040497 41.0 219.076599 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342291 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 328.1677 Da; putative annotation: N/A; putative formula: C15H21N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H3:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342291 SCANS=20752 50.936901 161.0 59.013199 715.0 61.095402 192.0 64.863899 193.0 67.494301 195.0 68.875198 185.0 71.013298 482.0 84.495796 192.0 89.024002 553.0 98.049004 205.0 101.0243 721.0 119.035301 249.0 123.689598 230.0 135.045303 253.0 205.545303 194.0 248.4646 227.0 256.564606 230.0 345.170013 999.0 507.223389 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342292 PEPMASS=251.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 59.0092 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342292 SCANS=20753 135.043701 15.0 147.043793 55.0 148.051605 999.0 151.038696 116.0 153.054398 52.0 163.075195 208.0 192.041794 506.0 207.065399 457.0 251.055603 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342293 PEPMASS=623.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 444.3606 Da; putative annotation: N/A; putative formula: C29H48O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F9:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342293 SCANS=20754 51.530602 172.0 59.013199 540.0 67.067001 194.0 67.390503 199.0 69.797302 229.0 71.013496 469.0 73.742599 188.0 83.387398 202.0 85.048103 196.0 89.0243 947.0 91.919502 339.0 95.374802 225.0 112.806999 223.0 119.034897 248.0 144.972794 237.0 168.438095 247.0 179.056305 459.0 404.604614 235.0 443.355713 999.0 528.169983 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342294 PEPMASS=1067.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 888.4284 Da; putative annotation: N/A; putative formula: C47H56N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342294 SCANS=20755 85.028603 234.0 89.017502 72.0 89.023399 712.0 95.012802 179.0 96.605904 58.0 97.028 49.0 101.023399 560.0 113.023499 905.0 119.034103 160.0 125.022903 100.0 131.034103 51.0 142.026093 99.0 143.033997 192.0 146.960205 48.0 149.044403 65.0 161.044998 405.0 179.055405 179.0 225.127899 93.0 399.2771 50.0 663.416626 93.0 707.402893 66.0 763.619629 56.0 825.460205 166.0 869.455383 999.0 1031.507812 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342295 PEPMASS=561.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 58.037 Da; putative annotation: N/A; putative formula: C3H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ156_neg_1:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342295 SCANS=20756 57.033699 225.0 59.012798 317.0 59.4879 113.0 71.012802 164.0 72.991997 226.0 73.028603 143.0 80.964302 122.0 83.049202 199.0 85.028397 143.0 87.007797 252.0 93.033699 127.0 96.959099 443.0 97.0653 145.0 111.044403 206.0 113.023499 139.0 116.927803 189.0 118.017403 122.0 153.611893 116.0 218.526199 188.0 218.546997 999.0 303.171112 152.0 447.580902 103.0 517.215515 247.0 561.250671 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342296 PEPMASS=655.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A1:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342296 SCANS=20757 50.816799 74.0 56.672901 82.0 67.7351 74.0 75.506302 85.0 83.049896 196.0 108.183899 85.0 137.156601 94.0 141.298798 98.0 182.023407 97.0 189.0923 198.0 195.441299 90.0 197.0457 682.0 198.707108 93.0 211.061096 150.0 239.056396 999.0 269.067413 149.0 299.077301 331.0 576.749695 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342297 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0203 Da; putative annotation: N/A; putative formula: C3H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098487_n:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342297 SCANS=20758 59.012402 298.0 71.012299 278.0 72.991699 350.0 73.027901 156.0 75.007202 178.0 78.957603 168.0 81.033096 98.0 85.028 207.0 87.007301 186.0 89.022903 257.0 96.958801 999.0 96.9683 178.0 97.028 180.0 99.007202 145.0 99.0438 145.0 101.023102 562.0 105.018097 128.0 111.006897 127.0 111.0187 216.0 111.043999 149.0 113.022903 343.0 115.002296 176.0 115.038902 83.0 117.018303 119.0 119.033699 106.0 123.043404 135.0 125.023003 220.0 127.038498 105.0 129.018204 148.0 131.033798 193.0 133.013107 529.0 139.002502 89.0 141.018402 137.0 143.033997 223.0 149.008499 147.0 149.0448 116.0 152.916306 89.0 155.033707 156.0 167.020294 395.0 167.033905 118.0 170.882294 126.0 179.056107 89.0 185.009705 91.0 185.044601 368.0 202.950897 255.0 244.961395 141.0 244.997406 97.0 304.928009 92.0 305.060089 98.0 305.091705 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342298 PEPMASS=451.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 144.0402 Da; putative annotation: N/A; putative formula: C10H8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C6_GC6_01_8319:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342298 SCANS=20759 95.014099 349.0 101.802101 380.0 107.794197 196.0 119.035202 647.0 160.476395 176.0 161.045303 626.0 165.053406 999.0 179.067596 360.0 183.069107 254.0 207.063095 200.0 345.116608 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342299 PEPMASS=543.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 284.2399 Da; putative annotation: N/A; putative formula: C15H32N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:2726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342299 SCANS=20760 59.013401 182.0 59.5154 156.0 71.964996 156.0 96.968803 156.0 111.017197 156.0 116.8946 156.0 152.994003 156.0 155.006607 727.0 171.003204 156.0 180.989899 156.0 221.058594 156.0 227.199905 363.0 241.016296 545.0 259.003815 156.0 278.989014 156.0 284.155792 156.0 294.219391 156.0 363.194611 363.0 366.986298 156.0 381.212799 182.0 386.930511 156.0 387.032806 156.0 423.208191 363.0 493.920502 156.0 498.453491 156.0 525.267578 182.0 542.974915 182.0 543.269714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342300 PEPMASS=649.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 452.1692 Da; putative annotation: N/A; putative formula: C23H32O5S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342300 SCANS=20761 59.012199 12.0 138.031006 37.0 153.054306 42.0 165.018204 21.0 166.997498 20.0 180.042007 51.0 181.049805 41.0 182.021194 295.0 195.065399 145.0 196.037003 17.0 197.0448 999.0 209.080704 10.0 210.053299 27.0 211.060593 17.0 225.076508 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342301 PEPMASS=202.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100509 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 58.0064 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342301 SCANS=20762 66.001404 372.0 67.003601 61.0 114.036102 267.0 115.043297 999.0 115.070198 54.0 116.046997 125.0 142.028397 236.0 144.0448 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342302 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 74.0298 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342302 SCANS=20763 59.016899 131.0 71.014397 95.0 89.026604 113.0 95.0149 23.0 113.030998 16.0 133.0289 213.0 134.026703 268.0 134.037598 54.0 135.044693 157.0 148.049103 19.0 149.061096 28.0 161.023804 264.0 161.042404 49.0 162.026306 108.0 170.071594 30.0 179.034698 62.0 183.078903 73.0 193.066406 64.0 195.079803 76.0 196.054398 22.0 197.059601 33.0 211.023697 34.0 211.038101 11.0 211.077393 185.0 219.042297 46.0 220.051193 34.0 221.062805 241.0 222.062698 23.0 223.080994 58.0 224.0513 58.0 236.044006 48.0 237.052597 125.0 237.073593 36.0 238.067307 95.0 239.071106 328.0 240.069397 18.0 249.050797 165.0 250.057098 232.0 253.092606 160.0 265.055786 101.0 266.059998 278.0 267.063293 999.0 268.067596 140.0 281.080292 233.0 282.080414 52.0 311.059601 109.0 326.094086 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342303 PEPMASS=304.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 125.0476 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342303 SCANS=20764 59.013199 999.0 71.013397 45.0 75.0084 48.0 82.029503 79.0 85.029198 37.0 87.008698 11.0 89.024101 60.0 94.0299 42.0 96.045303 12.0 97.0299 17.0 101.024399 133.0 109.029999 12.0 113.024597 362.0 119.035103 128.0 124.040398 300.0 127.040001 31.0 136.040497 65.0 143.035004 99.0 154.051102 50.0 161.045807 31.0 304.062012 32.0 304.104614 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342304 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 107.0317 Da; putative annotation: N/A; putative formula: CH5N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run190:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342304 SCANS=20765 59.013802 32.0 71.013702 37.0 73.413597 28.0 85.029602 47.0 101.024399 87.0 113.024597 36.0 121.029198 29.0 123.045303 43.0 127.0037 54.0 139.780701 29.0 146.961197 111.0 151.304306 29.0 157.014603 29.0 161.045502 119.0 173.500702 83.0 174.9561 288.0 177.055801 115.0 201.175003 29.0 202.078796 999.0 202.096603 62.0 202.100998 91.0 242.944107 68.0 247.082504 65.0 249.087906 30.0 265.129303 719.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342305 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 108.058 Da; putative annotation: N/A; putative formula: C7H8O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342305 SCANS=20766 57.033501 295.0 58.0289 243.0 59.012798 600.0 71.012802 282.0 71.049103 184.0 72.992104 150.0 73.028503 406.0 80.964203 166.0 83.049301 190.0 85.028503 604.0 87.007698 477.0 87.044098 174.0 95.0494 231.0 97.064796 191.0 99.044197 241.0 101.023499 467.0 101.059402 156.0 109.028603 209.0 109.064903 286.0 111.044098 367.0 112.039398 189.0 113.023903 216.0 121.065102 274.0 123.044701 448.0 123.080498 181.0 125.0597 371.0 127.039597 149.0 135.044098 295.0 135.080902 231.0 137.059906 581.0 139.0755 195.0 149.060303 857.0 151.076096 252.0 153.055801 181.0 163.075104 315.0 165.055206 165.0 165.091095 203.0 167.070801 399.0 179.070404 156.0 179.107605 246.0 181.086304 148.0 189.0914 318.0 193.051193 147.0 207.102097 320.0 215.105392 149.0 220.106598 412.0 225.069901 145.0 269.067413 231.0 269.103607 999.0 269.140015 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342306 PEPMASS=299.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 120.0216 Da; putative annotation: 4-HYDROXYBENZOIC ACID; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342306 SCANS=20767 57.033401 34.0 59.012798 475.0 71.013 228.0 72.991798 37.0 73.028397 42.0 85.028801 116.0 87.008301 41.0 89.023598 292.0 93.033401 166.0 99.008003 43.0 101.023399 202.0 111.043602 42.0 113.023399 202.0 119.034103 96.0 119.739098 37.0 123.0448 40.0 125.059998 46.0 136.016098 67.0 137.023605 999.0 137.060593 49.0 179.034302 396.0 209.046005 64.0 219.102295 45.0 220.480606 108.0 239.056396 105.0 253.071198 38.0 287.865814 36.0 299.076904 496.0 299.113495 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342307 PEPMASS=1123.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 944.4985 Da; putative annotation: 20-((6-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside; putative formula: C47H76O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342307 SCANS=20768 85.028603 141.0 85.423401 47.0 88.513496 44.0 89.0233 465.0 95.012802 82.0 101.023399 406.0 101.722 40.0 104.714104 39.0 113.023598 492.0 113.4226 45.0 119.0345 74.0 125.023598 70.0 131.033798 75.0 143.0345 153.0 161.044693 308.0 179.055496 84.0 184.757599 45.0 225.201508 103.0 357.066498 43.0 555.372925 76.0 753.444824 178.0 765.440674 51.0 783.45459 56.0 833.836914 61.0 915.498474 999.0 1077.554321 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342308 PEPMASS=298.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 130.0602 Da; putative annotation: N/A; putative formula: C2H6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S2_W1:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342308 SCANS=20769 61.987598 42.0 80.919098 336.0 122.059303 177.0 129.055405 999.0 150.057098 686.0 166.050995 137.0 168.064499 138.0 168.072403 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342309 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 206.0948 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342309 SCANS=20770 57.033501 196.0 59.012798 585.0 69.033501 165.0 71.012901 242.0 72.992302 656.0 73.028503 443.0 75.008003 212.0 83.049202 196.0 85.028503 374.0 87.007698 610.0 87.044197 161.0 89.023102 198.0 95.0495 172.0 97.028603 234.0 99.044098 323.0 101.0233 213.0 109.028198 150.0 109.064903 199.0 111.0439 199.0 113.023003 234.0 121.065102 207.0 123.044098 324.0 123.081398 184.0 125.023201 243.0 125.059998 291.0 127.039101 189.0 137.059998 198.0 139.039398 190.0 139.075897 196.0 149.060196 252.0 149.096405 189.0 151.074997 242.0 161.059692 184.0 165.091705 194.0 167.070206 164.0 175.076004 226.0 189.092194 155.0 191.070602 195.0 203.108597 184.0 205.0858 231.0 217.087906 187.0 217.123398 211.0 219.102402 174.0 219.483002 736.0 249.112396 164.0 261.114014 188.0 309.10141 999.0 381.117096 230.0 399.1203 875.0 399.181793 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342310 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 178.0998 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342310 SCANS=20771 57.033699 261.0 59.012798 744.0 62.602001 246.0 67.627899 201.0 70.168701 216.0 71.0131 431.0 72.992203 481.0 73.028503 551.0 74.638603 182.0 85.028297 510.0 87.007698 756.0 87.043999 490.0 87.941002 273.0 97.028503 231.0 99.044098 302.0 101.023903 272.0 111.044296 281.0 113.023499 387.0 113.059998 282.0 121.065102 205.0 123.044403 468.0 125.023399 293.0 125.059196 261.0 127.038803 272.0 129.055695 229.0 133.065704 241.0 137.902802 242.0 149.097107 239.0 151.076096 475.0 163.076004 241.0 169.050903 349.0 177.091507 288.0 189.093002 241.0 219.285706 978.0 219.313293 999.0 261.043213 260.0 265.146606 214.0 293.966888 246.0 303.147186 337.0 415.150299 699.0 415.198212 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342311 PEPMASS=233.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 58.0425 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S2_W1:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342311 SCANS=20772 57.0355 376.0 59.015099 121.0 71.016502 44.0 85.028603 386.0 89.006104 49.0 113.0243 723.0 143.034393 282.0 151.041199 193.0 233.062897 160.0 233.155899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342312 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 250.1417 Da; putative annotation: N/A; putative formula: C11H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:8246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342312 SCANS=20773 52.876701 82.0 56.726501 81.0 56.862598 88.0 59.013199 202.0 59.895699 78.0 62.221901 96.0 62.591301 82.0 63.1432 79.0 69.255699 95.0 71.013199 161.0 73.0289 127.0 77.2696 93.0 86.249496 87.0 87.193802 90.0 87.225502 109.0 87.326401 92.0 89.024002 110.0 90.352097 103.0 91.913696 118.0 94.980598 98.0 100.234703 102.0 101.0242 312.0 102.956703 106.0 103.815498 97.0 113.024597 141.0 113.6259 105.0 131.034897 389.0 159.244705 102.0 161.045502 110.0 162.305405 112.0 169.014801 134.0 170.554703 100.0 174.956207 215.0 183.309204 103.0 191.056107 883.0 193.050705 112.0 193.512604 104.0 217.122406 116.0 263.149902 999.0 264.153412 234.0 300.998688 200.0 302.000702 104.0 330.533508 114.0 395.1922 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342313 PEPMASS=387.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 224.0838 Da; putative annotation: N/A; putative formula: C15H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C4:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342313 SCANS=20774 58.005501 48.0 59.013199 346.0 61.029099 80.0 69.034203 50.0 71.013298 454.0 73.028999 928.0 85.029404 138.0 97.029404 218.0 99.044998 58.0 101.0243 52.0 112.0168 77.0 113.024902 157.0 115.040298 85.0 129.067795 92.0 165.092102 75.0 169.099396 55.0 197.0616 52.0 199.077499 89.0 210.070007 104.0 211.076202 263.0 212.085297 168.0 223.077194 79.0 225.092804 73.0 235.079895 55.0 237.093307 129.0 239.072693 147.0 241.087204 314.0 243.067795 75.0 251.072906 149.0 253.087494 207.0 268.075592 140.0 269.081787 463.0 270.089905 295.0 277.091614 49.0 279.105103 104.0 283.098114 50.0 285.079315 103.0 295.0979 219.0 302.080902 188.0 307.098511 114.0 309.114594 55.0 313.108612 118.0 318.670807 56.0 324.101013 79.0 325.108093 737.0 343.119293 400.0 369.134796 122.0 387.098297 58.0 387.145691 999.0 387.196198 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342314 PEPMASS=305.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 112.0455 Da; putative annotation: N/A; putative formula: C5H8N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342314 SCANS=20775 59.012901 228.0 71.012802 152.0 72.007896 48.0 73.028603 55.0 85.028297 89.0 86.030998 61.0 87.0075 125.0 89.023399 132.0 93.9384 53.0 97.028397 60.0 97.504799 51.0 113.023102 90.0 125.023598 58.0 128.034805 297.0 129.036804 61.0 143.033203 61.0 155.118301 496.0 164.037704 440.0 164.071503 55.0 169.097198 55.0 176.042404 56.0 183.113007 57.0 185.092697 185.0 192.066193 214.0 193.069397 353.0 197.129196 999.0 213.087906 597.0 214.095505 69.0 219.117203 283.0 235.792694 51.0 241.119904 164.0 243.085693 119.0 246.1026 122.0 261.094086 67.0 261.127899 107.0 287.149506 70.0 290.094513 387.0 305.084595 289.0 305.118103 981.0 305.159393 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342315 PEPMASS=693.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 216.0297 Da; putative annotation: N/A; putative formula: C10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342315 SCANS=20776 50.703602 218.0 51.706299 214.0 51.834801 222.0 53.159599 206.0 55.887901 257.0 59.0131 587.0 61.839802 232.0 63.320999 273.0 67.632797 246.0 68.497803 291.0 71.255898 257.0 71.608597 282.0 73.069 253.0 78.456802 305.0 83.049698 832.0 87.142799 273.0 89.023804 355.0 104.176498 290.0 104.575798 295.0 121.029503 797.0 125.024399 399.0 157.933395 311.0 163.341904 314.0 169.014206 675.0 179.071304 312.0 205.087097 999.0 220.513107 347.0 234.789703 333.0 303.900513 362.0 327.124603 710.0 328.127014 560.0 452.599915 310.0 477.175415 380.0 630.823486 325.0 668.253784 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342316 PEPMASS=349.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[2-(1H-Indol-3-yl)vinyl]isoquinoline (delta mass: 80.0577 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0166:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342316 SCANS=20777 80.916397 81.0 80.964699 17.0 193.069199 34.0 195.063599 23.0 267.106201 999.0 268.109589 30.0 269.102692 950.0 283.101196 25.0 285.098389 25.0 305.175995 14.0 305.212311 40.0 348.755402 52.0 349.060608 359.0 349.110901 22.0 349.164398 26.0 349.202393 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342317 PEPMASS=977.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 828.4448 Da; putative annotation: N/A; putative formula: C47H52N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:25:scan:4538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342317 SCANS=20778 71.014099 786.0 75.009201 203.0 85.030098 999.0 87.009399 261.0 89.0252 247.0 93.528702 145.0 99.009697 314.0 99.167099 152.0 99.320297 153.0 101.025497 211.0 101.433502 134.0 111.337402 188.0 113.025398 206.0 120.466599 153.0 124.3526 163.0 131.035095 254.0 191.012695 181.0 205.070099 239.0 288.850189 169.0 306.360107 158.0 941.508972 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342318 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 48.0728 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:10544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342318 SCANS=20779 51.540901 61.0 56.3764 62.0 57.490601 59.0 58.5163 58.0 59.013 131.0 64.555702 62.0 64.686302 64.0 71.012901 116.0 82.792397 68.0 89.024002 96.0 99.365196 67.0 100.177902 76.0 101.024002 120.0 113.024101 360.0 114.635002 65.0 122.823997 74.0 135.044907 177.0 161.0242 85.0 161.060501 115.0 165.128098 302.0 168.400208 93.0 174.9561 127.0 177.610001 74.0 183.138794 466.0 187.039597 364.0 191.071503 274.0 205.499405 83.0 207.138397 187.0 210.123795 78.0 227.128693 999.0 228.132401 141.0 245.165802 76.0 251.128906 211.0 282.265106 74.0 316.421692 72.0 323.092712 223.0 330.850189 71.0 345.07431 311.0 389.159607 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342319 PEPMASS=345.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenanthridin-6-ol (delta mass: 151.0653 Da; putative annotation: N/A; putative formula: C7H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_D3_n:scan:32 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342319 SCANS=20780 72.9916 14.0 82.417603 11.0 87.007301 15.0 98.461502 11.0 104.687302 11.0 110.395302 10.0 118.5896 11.0 122.059898 12.0 130.956207 11.0 148.039093 33.0 150.054993 175.0 162.332596 11.0 166.050003 22.0 193.065903 91.0 194.062302 999.0 196.077698 21.0 344.130096 37.0 345.126587 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342320 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342320 SCANS=20781 57.0331 34.0 59.012299 24.0 69.387604 20.0 72.0075 84.0 86.023399 411.0 87.105103 21.0 92.049202 291.0 97.775902 21.0 100.038696 20.0 101.505798 21.0 115.038803 20.0 116.034599 230.0 116.049301 999.0 116.057602 39.0 121.764801 23.0 130.064499 34.0 142.065598 108.0 144.080597 39.0 150.442093 22.0 156.080505 26.0 158.060196 58.0 167.061005 23.0 169.076599 73.0 171.091705 378.0 175.038696 22.0 183.0914 248.0 215.082397 228.0 227.084 31.0 245.093903 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342321 PEPMASS=453.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 272.0437 Da; putative annotation: N/A; putative formula: C15H15O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_27:scan:3892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342321 SCANS=20782 50.365398 52.0 59.012699 285.0 70.202103 54.0 71.012497 230.0 72.991898 54.0 73.028198 107.0 75.0075 75.0 75.580597 60.0 79.956497 57.0 80.963898 202.0 85.028099 220.0 89.022903 143.0 98.1446 56.0 101.022903 312.0 103.031898 51.0 103.038498 274.0 109.027802 74.0 112.984001 83.0 113.023201 391.0 114.120499 50.0 119.0336 154.0 125.0233 282.0 140.207993 56.0 143.033798 79.0 143.080994 58.0 145.096893 161.0 154.691803 63.0 163.060196 380.0 172.176102 62.0 175.023193 178.0 176.565903 61.0 247.082901 81.0 247.168594 119.0 277.142212 61.0 278.174988 164.0 289.004791 52.0 291.158508 100.0 307.102692 393.0 307.188904 91.0 325.156403 124.0 327.769012 64.0 349.80069 62.0 373.131805 999.0 374.133911 124.0 417.138397 836.0 417.202515 59.0 435.286194 128.0 453.116791 909.0 453.181885 110.0 453.296387 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342322 PEPMASS=287.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304874 Harmine (delta mass: 76.0063 Da; putative annotation: N/A; putative formula: C4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_31:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342322 SCANS=20783 196.074005 737.0 196.076202 952.0 198.078995 898.0 209.081207 463.0 209.081207 779.0 209.081207 832.0 211.086899 999.0 238.081604 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342323 PEPMASS=1007.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 666.4137 Da; putative annotation: N/A; putative formula: C32H64N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8477:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342323 SCANS=20784 85.030998 105.0 99.003403 51.0 101.022797 203.0 102.052399 46.0 110.025497 39.0 111.043098 38.0 113.026199 285.0 119.037903 96.0 125.026497 52.0 127.038902 47.0 137.027298 69.0 143.036804 63.0 145.051804 41.0 159.030701 171.0 161.045502 544.0 169.009201 38.0 173.0439 56.0 174.361694 54.0 179.056107 279.0 205.033798 46.0 263.086212 78.0 265.083801 56.0 285.051697 52.0 287.9711 31.0 311.195892 67.0 323.09671 325.0 341.098785 36.0 392.179291 36.0 409.020294 37.0 410.0448 32.0 424.085693 30.0 449.042603 37.0 452.082001 38.0 456.099701 32.0 477.31369 30.0 478.343994 37.0 639.333374 51.0 687.025574 57.0 737.407593 30.0 770.216125 41.0 799.454773 196.0 800.404602 32.0 826.260925 40.0 883.258972 40.0 897.312927 76.0 913.254822 43.0 961.509094 999.0 962.493774 251.0 963.5177 36.0 991.34137 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342324 PEPMASS=361.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 132.0638 Da; putative annotation: N/A; putative formula: C3H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342324 SCANS=20785 78.959801 213.0 96.975601 146.0 138.9823 64.0 211.0047 999.0 229.013794 212.0 361.05069 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342325 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 163.9958 Da; putative annotation: N/A; putative formula: C4H4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:6592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342325 SCANS=20786 50.961601 62.0 61.8172 58.0 61.878799 53.0 62.0019 61.0 65.248703 60.0 66.458099 65.0 69.361198 55.0 75.806503 54.0 80.811302 62.0 83.612701 68.0 86.070999 58.0 87.242996 59.0 91.914001 94.0 99.631104 68.0 110.591202 70.0 111.045197 117.0 116.912598 73.0 117.019302 108.0 125.024696 131.0 131.067795 58.0 132.706696 67.0 151.039993 67.0 157.4198 87.0 160.726105 60.0 161.061203 130.0 163.040298 175.0 177.055298 164.0 190.026993 88.0 191.035294 111.0 200.770004 72.0 203.0354 80.0 205.050598 999.0 206.054199 126.0 208.482498 70.0 231.029007 78.0 234.796204 63.0 249.040497 141.0 267.10611 70.0 285.8284 71.0 287.030212 90.0 325.056885 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342326 PEPMASS=791.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 598.3539 Da; putative annotation: N/A; putative formula: C32H54O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342326 SCANS=20787 59.012798 304.0 60.418201 169.0 61.4981 171.0 62.022099 191.0 62.582001 174.0 65.8293 162.0 67.3442 164.0 67.351196 161.0 70.116798 175.0 71.013 445.0 72.992104 475.0 73.213402 174.0 73.256401 177.0 73.682701 165.0 75.007698 412.0 82.517899 217.0 85.028603 349.0 91.942398 177.0 98.958199 171.0 99.0075 229.0 102.955803 267.0 103.074997 226.0 109.6548 175.0 110.235603 169.0 112.984802 508.0 113.023399 999.0 115.4095 156.0 131.702805 165.0 133.259598 162.0 142.667007 158.0 143.501694 188.0 146.120895 157.0 154.678696 169.0 160.733704 179.0 172.225006 172.0 175.0242 233.0 175.473999 184.0 193.035202 775.0 212.582794 332.0 234.515503 159.0 278.608704 169.0 297.895508 178.0 304.0755 199.0 351.056885 236.0 385.234406 180.0 419.058289 219.0 420.236694 211.0 623.669922 196.0 623.72583 226.0 791.387329 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342327 PEPMASS=733.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 390.1474 Da; putative annotation: N/A; putative formula: C17H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342327 SCANS=20788 88.034103 42.0 89.025002 278.0 101.024696 101.0 113.024902 103.0 119.035599 87.0 143.035706 41.0 161.025803 51.0 161.046204 54.0 173.536697 999.0 173.555695 249.0 179.057602 191.0 180.080002 104.0 208.076096 161.0 221.083694 51.0 300.029114 80.0 306.294586 42.0 343.122009 201.0 372.150604 44.0 409.596893 43.0 459.916107 41.0 515.093384 48.0 523.197876 81.0 553.211914 87.0 626.811523 45.0 663.375427 49.0 733.262024 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342328 PEPMASS=489.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 148.0444 Da; putative annotation: N/A; putative formula: C9H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342328 SCANS=20789 57.033501 140.0 59.012798 455.0 65.7966 117.0 71.012604 238.0 72.992104 169.0 73.028397 457.0 75.0075 271.0 75.428299 115.0 78.984596 171.0 80.915802 163.0 83.049202 138.0 85.028397 297.0 87.0075 404.0 88.346397 133.0 89.023102 158.0 97.028397 203.0 99.007599 133.0 99.043999 251.0 101.023399 238.0 109.028503 137.0 111.0439 204.0 113.0233 140.0 117.018204 134.0 123.044403 244.0 123.601601 152.0 125.059196 248.0 127.075302 137.0 135.044601 176.0 137.059601 235.0 139.038803 190.0 147.468994 135.0 149.060303 133.0 151.037003 135.0 153.055603 179.0 155.034698 146.0 165.053696 200.0 190.641098 125.0 220.058701 999.0 303.132202 149.0 443.169495 186.0 453.176514 247.0 457.166992 223.0 465.696899 138.0 489.191498 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342329 PEPMASS=340.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 176.0305 Da; putative annotation: N/A; putative formula: C3H8N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CX3T2:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342329 SCANS=20790 85.031502 189.0 95.012802 40.0 99.011803 82.0 107.0364 85.0 113.0242 589.0 117.020401 89.0 121.053299 192.0 134.025101 48.0 164.071503 999.0 203.918793 191.0 340.105286 322.0 340.15921 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342330 PEPMASS=573.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 396.2518 Da; putative annotation: N/A; putative formula: C23H40OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342330 SCANS=20791 57.033798 219.0 59.0126 666.0 68.994698 200.0 69.033798 214.0 71.012901 326.0 71.049103 141.0 72.992104 364.0 73.028503 290.0 75.007698 250.0 83.049004 181.0 85.028503 487.0 87.007896 549.0 87.044098 178.0 95.049202 189.0 97.028397 396.0 97.064697 135.0 99.007599 999.0 99.044197 350.0 109.065002 162.0 111.0439 185.0 112.984497 371.0 113.023399 394.0 113.0597 153.0 115.039398 136.0 121.064598 168.0 123.007896 269.0 123.043602 199.0 125.096901 142.0 135.044601 143.0 137.096405 154.0 141.0186 866.0 141.054092 144.0 153.017593 148.0 153.091202 277.0 159.029205 416.0 163.038605 160.0 163.110703 140.0 171.101593 194.0 197.081604 150.0 217.122604 161.0 218.492996 589.0 331.249115 326.0 377.232513 416.0 395.243713 930.0 396.249603 268.0 397.247009 136.0 501.321899 353.0 503.338196 492.0 504.339111 186.0 529.29187 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342331 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 177.0426 Da; putative annotation: N/A; putative formula: C9H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342331 SCANS=20792 62.179501 34.0 68.267601 38.0 71.0131 475.0 85.0289 76.0 89.023598 999.0 95.013496 37.0 101.023499 402.0 113.023499 316.0 119.033997 394.0 143.033798 114.0 161.044601 159.0 173.544495 350.0 179.0392 45.0 179.054993 881.0 180.057602 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342332 PEPMASS=511.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 318.2196 Da; putative annotation: N/A; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342332 SCANS=20793 53.388699 128.0 59.012402 518.0 59.102901 123.0 59.926899 128.0 65.020401 134.0 67.738602 132.0 71.012497 589.0 72.956497 121.0 72.991699 299.0 75.007301 733.0 82.208801 136.0 85.028198 999.0 87.007301 208.0 96.6399 137.0 98.113098 128.0 103.002502 143.0 107.091103 124.0 110.092697 162.0 113.023201 737.0 119.904602 130.0 138.4039 140.0 147.593903 166.0 157.987793 144.0 198.882004 130.0 285.368103 158.0 335.222595 213.0 502.598999 144.0 511.248505 384.0 511.302612 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342333 PEPMASS=647.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 364.1641 Da; putative annotation: N/A; putative formula: C19H28N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342333 SCANS=20794 85.039299 42.0 88.038902 28.0 93.032997 30.0 95.023499 29.0 96.0075 25.0 99.0186 25.0 113.034302 64.0 113.070503 123.0 119.048798 106.0 125.034203 30.0 127.049896 39.0 128.033905 68.0 129.101898 73.0 130.061203 46.0 130.086197 38.0 136.075394 26.0 151.086502 119.0 155.081299 99.0 163.038696 112.0 168.113007 45.0 169.097107 94.0 180.065598 723.0 181.096893 25.0 186.123795 221.0 187.107697 38.0 200.139603 35.0 209.129105 154.0 225.134903 121.0 226.155197 170.0 249.160706 97.0 265.167114 261.0 277.164795 24.0 283.145691 29.0 283.177307 782.0 293.150696 130.0 295.176392 39.0 297.193512 26.0 306.182404 194.0 313.188507 55.0 340.199097 57.0 350.172211 86.0 363.203491 109.0 402.190887 35.0 403.235596 33.0 407.19339 70.0 419.193207 81.0 431.23111 42.0 617.330811 558.0 629.334473 110.0 647.341675 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342334 PEPMASS=523.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 35.9783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200518_neg_1:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342334 SCANS=20795 78.917099 311.0 80.915199 89.0 81.760201 51.0 85.028099 92.0 85.1819 47.0 88.039001 110.0 89.022598 297.0 92.926498 131.0 94.923698 82.0 96.007202 87.0 96.958504 999.0 101.022697 262.0 108.055496 58.0 110.974197 526.0 113.022903 364.0 113.0345 81.0 114.054703 108.0 119.033798 101.0 126.0186 95.0 127.040802 49.0 127.049797 269.0 128.033798 185.0 130.085907 100.0 140.082001 56.0 144.076508 88.0 145.060196 124.0 145.096893 103.0 161.044495 145.0 163.060501 67.0 172.108093 72.0 179.054993 102.0 184.107407 78.0 186.123901 145.0 193.070496 90.0 212.138397 75.0 221.065598 95.0 243.092804 56.0 313.046509 71.0 314.184296 57.0 323.782196 57.0 325.114197 200.0 367.127991 75.0 443.222412 100.0 485.152008 123.0 485.305786 89.0 487.170197 535.0 487.286804 66.0 523.143005 123.0 523.26062 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342335 PEPMASS=559.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 366.1929 Da; putative annotation: N/A; putative formula: C16H35N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:7243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342335 SCANS=20796 59.013599 206.0 71.013702 248.0 72.993103 156.0 75.008499 447.0 85.029297 300.0 93.401901 129.0 95.014198 165.0 95.772202 119.0 99.008499 134.0 101.0242 138.0 105.054199 113.0 107.3106 118.0 113.024101 351.0 118.135498 117.0 383.191193 343.0 384.196686 999.0 424.93811 147.0 498.228607 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342336 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 348.1218 Da; putative annotation: N/A; putative formula: C19H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C12:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342336 SCANS=20797 55.398998 191.0 59.013401 272.0 59.2957 190.0 63.260899 205.0 63.9231 238.0 65.012703 191.0 71.013496 777.0 80.722 210.0 89.024399 999.0 109.040604 210.0 125.024696 298.0 147.347702 275.0 149.0466 380.0 168.043106 270.0 192.158096 248.0 272.469208 336.0 277.486786 270.0 293.088715 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342337 PEPMASS=487.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 186.0682 Da; putative annotation: N/A; putative formula: C12H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:10072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342337 SCANS=20798 58.190399 64.0 59.013199 198.0 61.763901 48.0 69.228699 55.0 70.163696 50.0 71.013298 186.0 74.588799 51.0 78.083504 50.0 78.8134 54.0 81.989601 42.0 85.640099 47.0 87.57 51.0 89.024101 485.0 94.969398 53.0 97.127403 55.0 101.706703 51.0 111.9664 50.0 112.4589 58.0 113.024399 99.0 117.812599 50.0 124.731598 64.0 132.653595 58.0 135.045197 150.0 145.029404 63.0 149.045395 139.0 161.060898 207.0 162.064606 75.0 169.014008 80.0 185.059601 77.0 203.071304 608.0 204.074402 69.0 226.7854 60.0 299.990997 239.0 300.998413 347.0 325.107788 999.0 326.111603 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342338 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 324.1061 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342338 SCANS=20799 59.013401 124.0 59.609001 119.0 71.013496 260.0 85.029297 171.0 89.024498 265.0 101.024399 182.0 113.024498 716.0 161.0457 341.0 179.055801 638.0 224.847198 128.0 298.798187 139.0 323.098114 219.0 341.111603 228.0 503.161285 255.0 564.245422 200.0 665.217773 241.0 827.271423 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342339 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 160.022 Da; putative annotation: N/A; putative formula: C5H9N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run815:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342339 SCANS=20800 71.013802 12.0 83.050102 17.0 89.024399 10.0 101.024399 19.0 111.045197 29.0 112.048599 10.0 113.024498 17.0 121.029602 138.0 123.045197 59.0 124.048599 16.0 125.024597 11.0 127.040199 11.0 136.016602 26.0 137.024506 18.0 147.045303 34.0 149.060898 29.0 151.0401 281.0 155.035095 46.0 156.038406 13.0 157.039597 13.0 161.024399 20.0 161.0457 50.0 161.060806 14.0 163.040207 42.0 165.055695 13.0 202.078796 145.0 202.095901 35.0 202.100494 20.0 308.105591 11.0 309.108704 20.0 312.100311 13.0 323.077515 21.0 327.123901 999.0 327.143585 13.0 423.129791 37.0 424.133514 18.0 425.135712 258.0 443.155487 89.0 443.184204 38.0 471.139893 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342340 PEPMASS=885.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.5317 Da; putative annotation: N/A; putative formula: C39H78O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:12966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342340 SCANS=20801 72.164101 50.0 78.958702 385.0 96.969498 128.0 115.328598 41.0 117.055603 43.0 148.596298 43.0 149.229797 40.0 152.995697 396.0 153.9039 44.0 178.287506 194.0 206.027893 39.0 223.001099 171.0 241.0121 788.0 255.232498 130.0 259.022308 69.0 281.24881 999.0 283.265015 99.0 297.039612 72.0 303.231812 50.0 305.249115 922.0 331.264099 124.0 399.07019 50.0 417.241791 154.0 579.289612 52.0 655.523193 45.0 885.55188 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342341 PEPMASS=886.758 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 627.7355 Da; putative annotation: N/A; putative formula: C18H12O-1S13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:13039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342341 SCANS=20802 59.013599 42.0 78.958801 571.0 96.9599 16.0 96.969398 156.0 134.984695 16.0 152.995697 427.0 153.9991 24.0 178.291702 13.0 205.197296 20.0 206.198898 13.0 223.001602 196.0 224.006195 20.0 241.012299 870.0 242.0159 137.0 259.023193 75.0 259.243591 61.0 260.246887 42.0 265.148285 159.0 283.264801 999.0 283.30191 17.0 284.268311 562.0 285.272003 29.0 297.038788 80.0 298.042206 29.0 303.233612 469.0 304.197388 14.0 304.237 352.0 305.248901 108.0 315.049408 46.0 315.411987 12.0 316.050903 14.0 419.257812 122.0 420.261414 96.0 440.228088 10.0 581.311279 49.0 582.316284 61.0 600.330383 14.0 602.285095 11.0 886.55658 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342342 PEPMASS=360.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 179.0582 Da; putative annotation: N/A; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C5:scan:3993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342342 SCANS=20803 51.853298 193.0 53.688099 152.0 59.013699 565.0 62.0149 179.0 63.7938 153.0 69.536598 161.0 71.013802 297.0 72.009102 404.0 89.025398 322.0 93.035599 201.0 94.039001 282.0 100.8218 194.0 112.560303 210.0 114.446999 185.0 120.055199 246.0 131.056305 178.0 163.042007 278.0 164.044693 521.0 178.332993 202.0 180.067596 891.0 181.071106 999.0 189.712494 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342343 PEPMASS=507.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 200.0743 Da; putative annotation: N/A; putative formula: C15H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8450:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342343 SCANS=20804 112.986099 219.0 123.010002 228.0 138.028702 366.0 143.041702 264.0 149.039398 185.0 153.0569 159.0 163.056595 313.0 247.079803 280.0 307.104492 999.0 444.988098 118.0 506.165497 145.0 507.177704 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342344 PEPMASS=691.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 514.2939 Da; putative annotation: N/A; putative formula: C31H46O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342344 SCANS=20805 57.033501 278.0 59.012901 477.0 68.994499 101.0 69.033501 220.0 71.012802 329.0 71.049004 92.0 72.991898 315.0 73.028503 475.0 75.007401 98.0 81.033302 120.0 83.012703 115.0 83.049004 183.0 85.028397 675.0 87.007698 289.0 87.044098 236.0 89.0233 93.0 95.012497 119.0 95.0494 112.0 97.028297 245.0 97.0644 84.0 99.007797 735.0 99.0438 398.0 101.023399 198.0 109.064796 164.0 111.044098 95.0 111.080902 120.0 112.984398 233.0 113.023399 635.0 121.064796 147.0 123.007599 99.0 123.080399 130.0 125.059601 91.0 129.054993 114.0 137.096603 147.0 139.075699 94.0 141.018295 999.0 149.059601 89.0 149.096497 85.0 159.029404 136.0 177.128296 152.0 217.675797 420.0 253.143799 99.0 489.322113 278.0 531.297791 402.0 532.299377 187.0 533.311279 611.0 534.317383 116.0 675.340088 111.0 691.335815 94.0 691.456177 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342345 PEPMASS=269.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 84.1517 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342345 SCANS=20806 185.061401 675.0 197.130707 26.0 225.094696 24.0 233.170898 31.0 251.199493 999.0 269.152405 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342346 PEPMASS=663.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 188.1055 Da; putative annotation: N/A; putative formula: C10H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096954_n:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342346 SCANS=20807 50.1745 14.0 53.353901 15.0 59.012402 229.0 60.904598 14.0 62.6968 15.0 71.012497 124.0 71.048203 16.0 72.991501 69.0 83.048698 117.0 85.027702 28.0 85.476501 16.0 87.007401 100.0 89.023003 251.0 96.968399 16.0 99.079803 88.0 101.022903 94.0 113.023201 98.0 119.033699 133.0 125.095802 537.0 126.276497 17.0 142.167206 17.0 143.033707 31.0 143.106506 999.0 161.023102 54.0 161.044098 28.0 169.085907 558.0 179.055603 121.0 186.938705 23.0 187.096802 914.0 189.073898 22.0 189.091202 466.0 194.925003 20.0 211.060501 34.0 259.060303 21.0 293.084015 18.0 295.133789 730.0 301.071198 50.0 317.116394 25.0 525.039917 23.0 650.916626 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342347 PEPMASS=653.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 312.2305 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342347 SCANS=20808 54.8013 161.0 59.0126 209.0 69.982201 437.0 69.986504 490.0 71.012497 547.0 73.028099 217.0 96.7817 213.0 101.023201 193.0 113.022903 183.0 116.0877 166.0 136.089005 157.0 151.134995 157.0 171.101105 457.0 202.026306 160.0 246.238602 173.0 280.861206 158.0 329.234711 923.0 352.975006 197.0 431.263397 201.0 473.270508 176.0 491.2836 259.0 533.294922 271.0 653.33667 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342348 PEPMASS=751.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 410.3023 Da; putative annotation: N/A; putative formula: C21H34N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D10_Hand_swab_Tomato:scan:3629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342348 SCANS=20809 51.389599 12.0 59.013302 118.0 69.751198 12.0 70.598801 11.0 71.013199 246.0 73.029198 14.0 83.013702 159.0 85.028801 72.0 87.0084 183.0 89.0242 176.0 94.4189 14.0 95.013397 25.0 97.029404 18.0 97.950699 11.0 100.9608 22.0 101.024597 141.0 101.061096 820.0 104.035301 14.0 104.673401 14.0 112.985901 30.0 113.024696 335.0 115.040001 16.0 115.076302 950.0 119.034897 76.0 125.0242 29.0 125.097198 49.0 129.0186 18.0 129.0923 52.0 134.231094 14.0 143.035004 166.0 143.070801 12.0 161.045303 85.0 179.055405 78.0 187.098099 19.0 187.774704 12.0 199.170807 999.0 213.187393 54.0 305.088196 26.0 323.100006 338.0 341.111389 362.0 386.293213 13.0 407.158386 78.0 421.17099 61.0 425.168304 312.0 439.184387 289.0 445.849915 12.0 505.267303 25.0 523.272827 84.0 607.328125 13.0 621.351074 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342349 PEPMASS=809.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 616.2224 Da; putative annotation: N/A; putative formula: C46H32S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_56:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342349 SCANS=20810 59.013699 151.0 72.806702 116.0 72.992798 442.0 73.029198 654.0 82.232697 115.0 83.014099 117.0 85.029099 626.0 96.921097 114.0 101.024399 224.0 113.024101 999.0 131.034897 525.0 146.450195 200.0 146.460693 182.0 146.481796 187.0 146.491898 171.0 157.013199 118.0 175.024597 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342350 PEPMASS=621.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 428.3644 Da; putative annotation: N/A; putative formula: C29H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342350 SCANS=20811 59.012299 212.0 72.9916 398.0 80.901604 136.0 83.085403 146.0 85.027802 168.0 89.479797 131.0 93.789803 141.0 112.983597 168.0 113.022697 507.0 129.143799 173.0 131.034103 278.0 154.057999 147.0 184.246307 232.0 193.034698 999.0 227.846802 161.0 344.796295 158.0 369.284698 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342351 PEPMASS=873.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 370.1099 Da; putative annotation: N/A; putative formula: C18H18N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_11:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342351 SCANS=20812 161.041504 859.0 161.043503 651.0 161.045593 935.0 161.768204 288.0 179.050003 627.0 341.104614 775.0 341.107605 747.0 341.110504 579.0 341.110504 651.0 383.111603 472.0 423.205505 667.0 425.113098 835.0 425.132812 392.0 425.4375 308.0 426.450714 436.0 443.130402 492.0 443.137085 703.0 444.137695 655.0 503.153503 979.0 503.157104 999.0 503.160614 324.0 503.160614 488.0 503.164215 727.0 504.715698 360.0 505.161896 807.0 545.17218 436.0 545.17218 883.0 545.175903 296.0 545.175903 551.0 546.174316 400.0 548.67981 280.0 587.172913 368.0 587.176697 432.0 587.180603 539.0 587.184387 300.0 666.202515 296.0 707.186523 476.0 707.207581 531.0 707.211792 496.0 707.216003 384.0 707.216003 859.0 707.220276 535.0 707.224487 643.0 707.23291 567.0 708.217773 651.0 749.215576 627.0 749.224304 551.0 749.228577 444.0 749.228577 452.0 749.237305 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342352 PEPMASS=461.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.11 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342352 SCANS=20813 59.009998 191.0 61.985199 82.0 71.013 191.0 73.0298 95.0 83.012703 82.0 89.025803 286.0 97.026703 95.0 99.047203 82.0 99.926102 82.0 101.024902 577.0 101.925201 82.0 102.702797 82.0 103.0877 82.0 113.017502 82.0 115.035896 95.0 116.927803 82.0 117.922203 82.0 119.031303 191.0 141.019104 82.0 142.603897 82.0 143.033905 286.0 149.044006 95.0 150.705994 82.0 157.093704 82.0 159.026596 82.0 160.552597 95.0 160.873306 82.0 161.042694 840.0 161.631805 82.0 178.506195 82.0 179.049301 999.0 205.048294 82.0 208.995407 82.0 221.068604 82.0 239.921799 82.0 252.957199 82.0 263.076813 82.0 276.973389 82.0 280.984985 82.0 281.100494 82.0 286.979095 82.0 341.023895 82.0 365.1008 95.0 379.072205 95.0 401.013397 82.0 401.252686 82.0 402.097687 82.0 425.062805 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342353 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 328.1162 Da; putative annotation: Aucubin; putative formula: C15H20O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E2:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342353 SCANS=20814 59.0131 93.0 61.312199 97.0 61.5947 92.0 67.600502 83.0 69.063904 95.0 71.013199 169.0 71.351303 88.0 81.265404 95.0 113.024597 109.0 116.954201 106.0 121.029198 99.0 138.032501 120.0 149.537506 107.0 150.032104 211.0 153.055893 388.0 165.055695 246.0 168.042999 184.0 177.074997 106.0 181.014801 174.0 181.0513 119.0 182.022705 288.0 183.030396 160.0 183.066498 986.0 197.045807 999.0 274.009491 99.0 297.662415 96.0 303.118713 100.0 326.065002 164.0 341.088989 296.0 482.102509 121.0 525.155701 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342354 PEPMASS=543.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 394.1115 Da; putative annotation: N/A; putative formula: C21H14N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342354 SCANS=20815 51.883099 142.0 59.012901 585.0 64.213402 160.0 71.012901 443.0 73.489098 162.0 87.007698 999.0 89.023697 329.0 90.727097 201.0 105.018501 434.0 113.023804 453.0 113.314796 167.0 128.034897 543.0 131.034302 543.0 245.066696 307.0 263.075806 378.0 307.102386 636.0 439.142395 234.0 444.550201 173.0 525.135315 182.0 543.156799 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342355 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 96.0151 Da; putative annotation: N/A; putative formula: C4H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342355 SCANS=20816 59.013802 287.0 71.013901 316.0 72.993202 130.0 73.029602 220.0 75.008797 85.0 78.959198 160.0 80.965302 191.0 83.013901 117.0 85.029602 333.0 86.024902 174.0 87.008904 584.0 89.024498 135.0 96.960197 406.0 96.969704 107.0 97.029701 110.0 98.024803 263.0 99.008904 135.0 99.045197 98.0 100.040497 80.0 101.024498 226.0 109.029503 127.0 111.008904 142.0 111.045197 90.0 112.040497 76.0 113.024498 298.0 125.024597 108.0 127.040001 131.0 128.035507 368.0 129.019501 230.0 129.055893 115.0 141.056 84.0 143.035202 205.0 149.072296 247.0 150.056396 84.0 161.046097 81.0 167.082901 434.0 176.108398 108.0 193.062195 946.0 211.0728 382.0 216.0755 118.0 219.077698 81.0 219.114197 181.0 220.098099 74.0 257.060608 147.0 263.104187 352.0 263.140106 79.0 275.071289 82.0 307.065704 191.0 307.096985 999.0 307.139709 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342356 PEPMASS=338.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 159.0321 Da; putative annotation: N/A; putative formula: C9H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342356 SCANS=20817 59.012699 444.0 61.987301 139.0 71.012703 263.0 72.992104 162.0 74.023598 125.0 87.007599 468.0 88.0392 363.0 89.0233 433.0 90.026802 95.0 101.023003 176.0 112.038696 139.0 113.023697 150.0 114.838402 98.0 115.003197 102.0 119.033897 196.0 127.0504 111.0 128.0345 423.0 130.085999 130.0 154.061798 122.0 164.070496 160.0 165.074493 129.0 176.0383 505.0 176.052505 89.0 179.313904 88.0 186.066299 136.0 206.082001 999.0 250.072998 491.0 272.473511 101.0 284.497314 95.0 294.096802 115.0 310.319702 84.0 310.368103 81.0 331.334015 89.0 338.09079 299.0 338.1492 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342357 PEPMASS=470.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 129.044 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-72_NEG:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342357 SCANS=20818 118.270103 41.0 123.236099 47.0 124.277397 41.0 126.680199 55.0 132.239395 45.0 143.034897 80.0 149.157104 40.0 161.045502 417.0 179.056396 323.0 192.364395 50.0 221.066101 225.0 221.360397 42.0 263.079315 139.0 281.088806 123.0 282.757599 49.0 313.907288 42.0 314.928192 47.0 323.103485 52.0 340.987701 109.0 341.079315 97.0 341.109314 999.0 382.96759 43.0 419.954407 43.0 427.121399 125.0 452.08551 96.0 453.098785 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342358 PEPMASS=217.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETAMIDE (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342358 SCANS=20819 155.106903 17.0 157.086197 60.0 171.054901 60.0 173.070007 999.0 174.072906 23.0 190.036697 49.0 199.049698 119.0 217.061096 326.0 217.106705 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342359 PEPMASS=515.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 352.1648 Da; putative annotation: N/A; putative formula: C18H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342359 SCANS=20820 53.249199 16.0 53.251999 43.0 55.018101 11.0 57.033901 19.0 59.0103 12.0 59.013302 314.0 69.033897 27.0 71.013397 151.0 72.992599 28.0 73.029099 201.0 81.034203 11.0 83.049896 12.0 85.029297 112.0 86.000702 60.0 87.008499 165.0 87.044899 66.0 89.0242 55.0 99.008698 20.0 99.045097 16.0 101.0243 78.0 103.039902 72.0 113.024498 24.0 115.0401 180.0 119.034897 38.0 127.040001 80.0 131.035004 230.0 143.034897 251.0 145.050507 123.0 163.061096 266.0 169.123398 184.0 205.071594 390.0 247.082596 72.0 479.249115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342360 PEPMASS=822.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 453.1065 Da; putative annotation: N/A; putative formula: C26H20N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342360 SCANS=20821 59.013699 60.0 64.597397 12.0 71.013901 121.0 72.993202 104.0 73.029503 17.0 75.008904 101.0 83.013802 12.0 85.029602 100.0 87.008598 21.0 89.024399 32.0 95.013702 25.0 99.008797 64.0 101.0243 22.0 103.003899 37.0 113.024498 280.0 113.032303 16.0 114.027603 34.0 115.003502 17.0 117.019203 20.0 131.034805 30.0 133.014496 11.0 157.014297 16.0 175.024902 66.0 176.028702 11.0 193.035507 161.0 194.038803 27.0 235.046402 11.0 289.056213 15.0 351.057007 251.0 352.060211 100.0 760.39679 13.0 822.399902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342361 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342361 SCANS=20822 59.013 400.0 63.582802 79.0 71.012901 335.0 73.028503 350.0 75.007698 105.0 77.6231 103.0 83.012901 106.0 83.048798 110.0 85.028503 281.0 87.007698 144.0 87.0439 133.0 89.023399 174.0 93.033203 94.0 95.049103 86.0 97.028503 110.0 99.044197 293.0 101.023399 244.0 101.060303 94.0 102.869102 87.0 108.6605 97.0 108.688698 82.0 111.044403 133.0 113.024399 99.0 115.039497 113.0 127.039803 461.0 129.0186 162.0 143.070801 106.0 145.050705 138.0 170.272598 104.0 205.099503 101.0 220.820206 308.0 220.845993 132.0 231.086502 226.0 248.943207 91.0 248.972794 398.0 249.097595 999.0 249.123795 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342362 PEPMASS=425.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 82.0058 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342362 SCANS=20823 56.212898 109.0 57.033798 113.0 58.719101 95.0 59.012901 250.0 71.012802 326.0 72.992203 253.0 73.028503 96.0 75.007797 240.0 79.730698 99.0 81.034203 128.0 85.028503 362.0 87.007797 285.0 89.023399 999.0 89.164902 102.0 95.012703 125.0 95.667999 92.0 96.959 108.0 97.0289 181.0 99.007698 245.0 99.044197 207.0 101.0233 124.0 111.043999 119.0 113.023399 621.0 123.504204 99.0 131.033295 99.0 143.035706 136.0 157.049698 135.0 158.305496 104.0 164.834702 129.0 220.589096 540.0 273.802185 119.0 290.123199 113.0 312.400513 106.0 367.122101 202.0 425.124115 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342363 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 109.9983 Da; putative annotation: N/A; putative formula: CH-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF41_NEG:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342363 SCANS=20824 51.702599 76.0 51.879902 72.0 58.684299 66.0 61.488899 68.0 77.316704 72.0 87.008102 417.0 103.824402 82.0 132.044998 77.0 134.059998 273.0 145.414001 70.0 176.822601 86.0 178.049698 999.0 199.367599 70.0 200.031693 102.0 211.086395 64.0 217.154694 66.0 224.624298 81.0 229.032898 79.0 288.048401 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342364 PEPMASS=493.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 314.1185 Da; putative annotation: N/A; putative formula: C17H19N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342364 SCANS=20825 71.012398 545.0 73.028099 67.0 78.957703 294.0 85.028297 569.0 87.007599 194.0 89.023201 999.0 99.007599 111.0 99.043701 197.0 101.0233 767.0 103.038597 104.0 110.9841 259.0 112.984497 75.0 113.0233 357.0 119.033798 106.0 131.0336 97.0 135.080505 64.0 137.023193 195.0 143.033493 179.0 161.044205 222.0 163.060699 71.0 167.010803 595.0 171.101898 373.0 185.020798 235.0 185.116699 95.0 197.117599 312.0 201.112701 58.0 205.070694 206.0 209.118195 870.0 210.120804 218.0 211.133804 568.0 212.136002 64.0 223.133408 441.0 227.128906 153.0 237.1483 328.0 253.092102 84.0 255.232697 232.0 256.236115 173.0 283.060394 290.0 284.065491 94.0 287.22049 92.0 288.169586 78.0 290.177399 75.0 305.175903 80.0 327.217285 488.0 431.265503 211.0 432.269409 98.0 449.275513 512.0 450.279205 234.0 491.284485 97.0 493.300507 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342365 PEPMASS=715.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 536.2277 Da; putative annotation: N/A; putative formula: C29H44OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B0:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342365 SCANS=20826 58.457802 105.0 59.014099 313.0 59.9524 116.0 62.842499 110.0 71.014297 335.0 72.993301 251.0 73.0299 196.0 79.4207 104.0 85.0299 306.0 87.009399 269.0 87.870903 115.0 89.024902 149.0 97.0298 193.0 99.009399 217.0 99.0457 115.0 100.040901 155.0 101.024803 338.0 113.025101 848.0 125.0261 134.0 126.056503 155.0 127.0401 170.0 131.035202 159.0 142.051895 195.0 143.035797 286.0 155.364105 102.0 161.045898 348.0 221.066299 136.0 235.083405 684.0 277.093597 378.0 285.027313 120.0 397.134613 297.0 473.888611 114.0 625.477478 111.0 697.272827 132.0 715.268616 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342366 PEPMASS=201.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C4_Mango_Mango1:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342366 SCANS=20827 57.033798 79.0 59.0131 458.0 69.033897 32.0 71.013496 67.0 71.049896 36.0 72.9925 121.0 73.029198 40.0 81.034401 34.0 83.013397 37.0 83.050102 63.0 85.0289 51.0 85.0653 48.0 87.008301 49.0 87.044403 51.0 89.0242 999.0 95.050301 111.0 97.029404 25.0 97.065697 95.0 99.008301 27.0 99.0448 81.0 101.0243 69.0 109.066002 32.0 111.045197 94.0 111.081703 220.0 113.024597 38.0 113.061096 133.0 114.901901 25.0 115.0214 45.0 115.0401 56.0 121.0662 51.0 129.056107 168.0 129.1035 90.0 130.087494 30.0 133.013794 40.0 133.050095 47.0 139.039993 106.0 139.075897 466.0 141.055405 98.0 155.071198 42.0 157.051605 65.0 157.086899 689.0 159.077499 26.0 172.976395 159.0 183.029205 46.0 183.067001 133.0 200.973404 36.0 201.042496 96.0 201.059006 84.0 201.077393 734.0 201.112503 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342367 PEPMASS=495.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 302.2646 Da; putative annotation: N/A; putative formula: C15H34N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342367 SCANS=20828 57.033501 170.0 57.033901 238.0 57.034302 202.0 59.012798 125.0 59.013199 161.0 59.013699 126.0 71.012299 270.0 71.012901 478.0 71.013397 650.0 71.014 533.0 71.014603 315.0 72.991501 152.0 72.991997 297.0 72.992599 444.0 72.993202 415.0 72.993797 256.0 75.006897 295.0 75.007599 623.0 75.008202 975.0 75.008797 999.0 75.009399 646.0 75.010002 311.0 85.027702 250.0 85.028503 490.0 85.029198 735.0 85.0299 698.0 85.030701 434.0 85.031403 189.0 99.008904 130.0 107.049698 198.0 107.050697 202.0 107.051804 128.0 113.021698 165.0 113.022903 342.0 113.024002 529.0 113.0252 522.0 113.026299 330.0 113.027397 151.0 187.005402 134.0 187.007797 149.0 193.030807 137.0 193.033295 227.0 193.035904 258.0 193.038406 180.0 495.269501 130.0 495.279999 291.0 495.290405 465.0 495.300903 483.0 495.311401 316.0 495.321808 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342368 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_092:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342368 SCANS=20829 57.033699 666.0 59.012798 925.0 69.033897 402.0 71.0131 368.0 72.991898 911.0 73.029099 483.0 85.028503 396.0 87.007202 359.0 95.049698 370.0 97.028503 331.0 107.049698 370.0 111.043701 529.0 112.039398 381.0 121.064201 389.0 123.079903 454.0 135.080399 656.0 139.076797 407.0 151.042999 291.0 151.0737 341.0 151.111206 388.0 159.078995 423.0 165.055603 352.0 177.091003 999.0 195.104507 339.0 203.107895 297.0 283.100494 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342369 PEPMASS=736.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 555.1794 Da; putative annotation: N/A; putative formula: C34H25N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342369 SCANS=20830 59.0135 114.0 63.358601 11.0 71.013603 59.0 73.029404 25.0 83.013702 13.0 89.0243 218.0 97.029198 19.0 100.040298 124.0 101.0243 183.0 103.0401 36.0 113.0243 15.0 119.034897 234.0 127.039902 16.0 137.024796 14.0 142.050705 38.0 143.035095 20.0 145.050598 54.0 160.061493 59.0 161.046097 49.0 163.061096 500.0 171.946793 15.0 185.045807 21.0 202.072403 21.0 220.082596 122.0 247.082199 999.0 248.078598 11.0 270.165985 11.0 273.976715 16.0 307.104401 57.0 334.001007 17.0 367.125 31.0 394.022705 45.0 412.032593 15.0 454.043213 28.0 570.203186 229.0 612.215881 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342370 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 186.1414 Da; putative annotation: N/A; putative formula: C14H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_093:scan:3680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342370 SCANS=20831 57.033401 598.0 59.012798 999.0 64.798103 191.0 71.012497 212.0 71.048401 188.0 72.991997 326.0 73.028198 316.0 83.311699 173.0 85.028297 249.0 87.007301 359.0 97.063797 229.0 123.081001 216.0 135.080902 278.0 149.132507 203.0 163.110794 199.0 169.998993 224.0 203.142395 252.0 219.416107 248.0 230.748306 192.0 273.185699 270.0 335.190613 252.0 379.18161 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342371 PEPMASS=684.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 523.1844 Da; putative annotation: N/A; putative formula: C21H37N3O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342371 SCANS=20832 51.8522 13.0 56.949902 13.0 69.033997 16.0 71.013298 267.0 72.016502 33.0 73.028999 267.0 74.032204 17.0 79.2342 13.0 81.033897 27.0 83.013298 134.0 84.016502 38.0 85.0289 31.0 87.007896 49.0 89.023903 299.0 90.0271 57.0 95.0131 30.0 97.0289 420.0 98.032303 116.0 99.044601 18.0 101.023804 716.0 102.027199 139.0 113.023697 198.0 113.757698 13.0 114.027 46.0 115.039299 67.0 116.042801 20.0 119.034302 66.0 125.023598 33.0 126.026901 18.0 131.033997 43.0 133.050003 24.0 136.854904 13.0 143.034103 175.0 144.037598 63.0 147.014206 12.0 157.224304 16.0 161.044693 999.0 162.048096 336.0 173.471603 14.0 177.389297 14.0 179.055099 387.0 180.058502 124.0 221.065704 19.0 222.069595 20.0 228.348495 14.0 260.929901 13.0 341.107513 21.0 342.110992 31.0 471.647491 12.0 671.507385 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342372 PEPMASS=374.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 181.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342372 SCANS=20833 59.014301 81.0 71.014999 63.0 72.994202 45.0 85.029701 118.0 87.0103 38.0 89.024597 45.0 95.0149 45.0 99.0084 55.0 103.004204 102.0 113.0242 385.0 114.027802 90.0 117.020798 41.0 130.065903 111.0 131.036194 99.0 133.014893 47.0 157.014008 56.0 158.061493 29.0 174.056396 443.0 175.026505 427.0 175.059906 177.0 176.029297 120.0 177.032104 35.0 192.418198 45.0 193.036407 999.0 194.039703 566.0 195.040802 187.0 200.071198 28.0 211.096893 66.0 212.005798 201.0 217.047501 57.0 279.069214 30.0 309.972198 39.0 325.095612 46.0 350.088196 679.0 351.091705 931.0 352.095612 242.0 353.039001 78.0 357.121002 46.0 357.139404 46.0 359.045288 39.0 359.132904 90.0 361.149414 226.0 365.189514 60.0 366.076294 28.0 367.086212 59.0 369.188904 34.0 371.137085 81.0 372.071014 162.0 373.075897 57.0 374.224213 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342373 PEPMASS=1381.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1218.6021 Da; putative annotation: N/A; putative formula: C72H86N2O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342373 SCANS=20834 53.783798 65.0 54.098701 60.0 59.012402 895.0 62.706402 89.0 65.138397 72.0 66.745201 70.0 71.012299 724.0 72.778999 65.0 73.028 189.0 75.814102 68.0 85.028297 212.0 87.007698 114.0 89.023003 999.0 92.094597 71.0 99.955498 83.0 100.278198 83.0 101.023003 759.0 109.027802 94.0 113.023102 279.0 119.033501 212.0 125.023003 110.0 127.038803 270.0 131.033401 153.0 143.033905 147.0 145.049301 210.0 161.045105 93.0 281.421509 94.0 423.327209 197.0 448.43399 88.0 471.349915 375.0 592.844116 87.0 603.391907 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342374 PEPMASS=319.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 158.022 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342374 SCANS=20835 56.944099 140.0 56.985802 133.0 69.190399 129.0 71.014099 373.0 72.993202 136.0 73.0298 137.0 83.923103 125.0 85.029999 792.0 87.009102 369.0 87.0457 629.0 87.144501 121.0 89.4562 106.0 94.896698 145.0 95.014297 242.0 99.009201 322.0 100.656502 133.0 101.024902 229.0 113.025101 951.0 115.040901 666.0 117.019897 128.0 125.0252 171.0 139.855606 122.0 143.035797 439.0 155.108307 137.0 156.003403 145.0 237.885696 130.0 277.0578 158.0 309.656189 146.0 313.150513 144.0 316.4823 135.0 319.069489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342375 PEPMASS=314.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 121.0533 Da; putative annotation: N/A; putative formula: C7H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342375 SCANS=20836 51.8535 92.0 59.012501 462.0 65.947502 87.0 71.012398 301.0 72.991699 105.0 75.007202 140.0 84.074799 99.0 85.028 605.0 87.007401 158.0 89.023201 175.0 95.012398 136.0 96.958603 425.0 99.0075 256.0 110.407402 98.0 113.022903 319.0 115.982002 95.0 116.8722 99.0 119.236702 108.0 123.030998 275.0 138.054901 999.0 138.585007 111.0 150.055801 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342376 PEPMASS=413.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 234.039 Da; putative annotation: N/A; putative formula: C9H6N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:5034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342376 SCANS=20837 44.996799 285.0 59.012501 999.0 71.009903 666.0 72.8106 285.0 73.028999 333.0 81.0289 333.0 83.006699 333.0 89.021004 666.0 97.028702 999.0 101.021202 666.0 113.024101 285.0 115.032097 333.0 119.035004 666.0 125.024002 333.0 129.013794 285.0 132.027405 285.0 143.031403 333.0 144.114105 285.0 149.055206 285.0 161.043594 333.0 179.057907 666.0 221.065704 285.0 243.050598 285.0 250.147903 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342377 PEPMASS=675.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxy-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 349.1282 Da; putative annotation: N/A; putative formula: C17H23N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8346:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342377 SCANS=20838 161.036896 58.0 186.0289 10.0 224.081299 12.0 240.0401 35.0 242.099594 18.0 254.0905 12.0 255.067902 12.0 260.030792 16.0 268.069794 74.0 269.082001 24.0 271.094788 13.0 282.088806 62.0 283.045898 14.0 283.100891 52.0 308.134796 13.0 311.125092 26.0 326.151611 999.0 327.162689 16.0 675.284973 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342378 PEPMASS=681.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 344.1484 Da; putative annotation: N/A; putative formula: C17H20N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:7582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342378 SCANS=20839 59.013199 12.0 71.013298 17.0 87.008301 22.0 93.034302 102.0 111.045197 28.0 119.050201 39.0 125.024498 22.0 137.024704 28.0 155.035095 51.0 163.0401 187.0 164.043594 12.0 169.014496 29.0 173.045502 999.0 174.048798 67.0 191.056198 900.0 192.059601 64.0 300.998901 18.0 337.092804 258.0 338.096191 41.0 345.133392 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342379 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_2:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342379 SCANS=20840 50.6493 162.0 53.4902 148.0 57.0336 324.0 57.611801 169.0 59.013 366.0 71.012802 211.0 72.051804 182.0 72.992104 462.0 73.028397 243.0 75.007698 955.0 80.964203 346.0 83.049103 239.0 91.123398 176.0 97.065002 202.0 99.044197 193.0 125.059601 245.0 143.993698 174.0 157.077103 337.0 175.051895 179.0 180.9888 273.0 201.066193 580.0 201.102905 707.0 221.025497 421.0 230.067093 198.0 245.056305 358.0 245.104294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342380 PEPMASS=257.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 90.1156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342380 SCANS=20841 55.021099 91.0 73.029297 314.0 81.033501 165.0 83.014099 502.0 85.029602 226.0 87.009499 457.0 111.009598 580.0 113.021103 195.0 115.040001 131.0 123.043999 543.0 125.025299 547.0 139.045197 361.0 153.017197 76.0 167.033905 910.0 179.033401 123.0 185.046295 999.0 197.045593 172.0 197.058395 86.0 257.07019 981.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342381 PEPMASS=1207.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1028.5204 Da; putative annotation: N/A; putative formula: C52H76N4O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:3996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342381 SCANS=20842 85.028603 254.0 89.023399 556.0 93.9067 53.0 95.012901 145.0 97.028397 79.0 101.023499 556.0 113.023399 916.0 116.927498 267.0 119.034302 124.0 125.023201 103.0 131.034302 110.0 142.026199 65.0 143.034195 209.0 149.045105 56.0 161.044601 419.0 179.055206 123.0 217.070801 73.0 225.227707 60.0 225.248703 71.0 268.83371 51.0 639.393188 104.0 789.858215 54.0 837.470581 254.0 999.518372 999.0 1161.567749 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342382 PEPMASS=454.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342382 SCANS=20843 87.007301 34.0 94.031197 54.0 96.955399 32.0 98.023697 56.0 99.045601 125.0 101.023804 93.0 109.039597 28.0 116.036102 57.0 116.072601 43.0 128.034607 435.0 130.086899 999.0 131.038696 39.0 131.094406 65.0 136.054398 35.0 143.037598 32.0 154.063004 94.0 155.086395 41.0 159.030807 33.0 160.061905 33.0 161.012604 89.0 161.044495 964.0 199.104004 47.0 202.109207 225.0 203.108002 28.0 208.111801 119.0 209.099396 76.0 214.099594 39.0 218.075806 29.0 224.099304 30.0 232.040298 30.0 232.077301 166.0 244.126297 57.0 257.109894 42.0 260.132111 32.0 262.08551 64.0 274.133911 33.0 276.141907 33.0 292.101593 90.0 292.133514 124.0 293.134613 34.0 325.111786 48.0 334.110413 72.0 339.13559 36.0 364.084808 50.0 364.113007 38.0 364.132385 57.0 364.15741 365.0 364.189789 101.0 454.143585 169.0 454.192291 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342383 PEPMASS=233.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37a_NEG:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342383 SCANS=20844 57.033501 107.0 59.012798 265.0 69.033501 97.0 71.012703 172.0 71.049202 126.0 72.992203 252.0 73.028603 254.0 75.007698 202.0 80.915604 238.0 80.963997 148.0 81.0336 78.0 83.049301 329.0 85.028397 174.0 87.002098 87.0 87.007698 907.0 89.023499 88.0 95.049202 91.0 96.9589 206.0 97.028297 165.0 99.0075 104.0 99.044098 175.0 101.023201 213.0 109.028397 115.0 109.064598 152.0 111.0439 95.0 113.023499 77.0 115.039299 104.0 117.044601 121.0 127.039703 88.0 129.018997 87.0 139.038498 85.0 143.0345 95.0 145.0392 112.0 145.050903 109.0 153.018707 106.0 171.065903 111.0 173.044495 107.0 175.060699 111.0 186.931595 101.0 189.030807 79.0 189.091904 145.0 196.9617 75.0 204.896606 78.0 214.9664 91.0 215.055298 86.0 220.571594 266.0 232.977402 81.0 233.065201 388.0 233.100296 159.0 233.154495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342384 PEPMASS=611.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 418.1934 Da; putative annotation: N/A; putative formula: C23H34N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-B-CC:scan:7184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342384 SCANS=20845 54.3461 18.0 59.012199 35.0 63.552399 15.0 71.012497 24.0 92.108002 70.0 98.764198 19.0 99.007401 44.0 117.0336 24.0 134.036102 701.0 149.059692 97.0 160.015503 80.0 175.039093 166.0 193.049805 999.0 261.743408 21.0 265.986206 20.0 283.546295 21.0 308.059601 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342385 PEPMASS=971.723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 630.6141 Da; putative annotation: N/A; putative formula: C36H74N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SPC-WM_n:scan:6074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342385 SCANS=20846 85.028702 155.0 89.023598 999.0 97.028397 131.0 101.023697 953.0 102.026901 146.0 109.785103 92.0 113.023697 631.0 113.361198 95.0 116.719803 86.0 119.034103 294.0 131.033493 104.0 143.033798 164.0 161.044907 171.0 179.055298 189.0 305.035004 277.0 546.521118 114.0 647.618591 252.0 917.188477 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342386 PEPMASS=585.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 326.0287 Da; putative annotation: N/A; putative formula: C14H6N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:3752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342386 SCANS=20847 57.450298 38.0 60.225498 42.0 61.507301 43.0 61.617199 38.0 62.719501 47.0 63.826801 42.0 69.642799 39.0 78.958801 756.0 86.961601 36.0 96.969002 177.0 104.586998 40.0 106.461098 41.0 125.034897 153.0 136.894394 42.0 139.647903 41.0 141.0159 48.0 173.456497 185.0 173.465607 94.0 176.995193 97.0 180.906998 49.0 180.925705 46.0 195.006302 212.0 197.370804 42.0 198.917099 176.0 232.899307 63.0 240.927994 78.0 240.964096 87.0 241.011398 394.0 246.980103 42.0 247.623505 40.0 296.954102 451.0 321.049011 327.0 323.547302 45.0 338.964813 84.0 343.031586 69.0 355.611511 41.0 385.481903 43.0 388.562897 43.0 397.611908 44.0 412.242096 41.0 422.997314 170.0 459.007111 71.0 465.008301 68.0 585.049377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342387 PEPMASS=481.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 288.1737 Da; putative annotation: N/A; putative formula: C19H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342387 SCANS=20848 57.034199 85.0 59.013599 589.0 71.014 678.0 72.993401 77.0 75.008797 643.0 79.957603 160.0 85.0298 422.0 87.0093 142.0 105.186501 77.0 113.025597 375.0 135.046204 126.0 136.054001 616.0 149.0616 999.0 162.069901 91.0 305.177002 620.0 358.424805 90.0 481.209015 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342388 PEPMASS=544.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 203.0836 Da; putative annotation: N/A; putative formula: C6H13N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342388 SCANS=20849 44.994999 31.0 55.012699 15.0 59.013699 46.0 64.5093 13.0 71.011299 61.0 73.025597 31.0 78.956497 13.0 81.034203 31.0 83.010803 15.0 85.028099 31.0 85.903801 13.0 86.276703 13.0 87.008003 15.0 88.752296 13.0 89.023903 105.0 90.464401 13.0 95.010101 31.0 97.0289 77.0 99.045197 13.0 100.040703 118.0 101.0215 371.0 112.037498 13.0 112.678101 15.0 113.0214 999.0 115.038399 61.0 119.033798 385.0 125.0354 15.0 133.051895 15.0 142.048492 31.0 143.035095 77.0 160.055695 103.0 160.570007 15.0 160.762405 13.0 161.045807 988.0 161.490204 13.0 163.121307 15.0 166.054703 31.0 184.055496 15.0 191.018295 15.0 202.0784 15.0 220.078995 429.0 238.901703 13.0 292.101196 15.0 300.06189 15.0 364.129486 77.0 382.137695 31.0 424.151001 77.0 448.142395 13.0 466.167694 61.0 544.193787 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342389 PEPMASS=507.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 287.1008 Da; putative annotation: N/A; putative formula: C15H18N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_mock_neg_MSMS:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342389 SCANS=20850 51.358002 49.0 54.120899 47.0 57.986198 46.0 59.013302 160.0 68.6408 55.0 80.824699 54.0 82.179199 59.0 83.013603 195.0 89.0243 105.0 92.038101 144.0 92.163101 53.0 96.5354 59.0 96.812897 49.0 98.188599 68.0 100.040604 516.0 101.024399 394.0 109.822197 54.0 112.040497 125.0 119.035004 387.0 128.035202 114.0 136.309906 56.0 139.024597 60.0 140.401199 59.0 142.050995 70.0 142.424103 64.0 148.087204 59.0 169.475601 61.0 202.072403 738.0 220.082993 136.0 262.093109 999.0 280.555298 67.0 304.104492 429.0 312.688812 62.0 318.438599 73.0 322.11441 138.0 405.152496 469.0 507.183411 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342390 PEPMASS=1169.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 504.1631 Da; putative annotation: N/A; putative formula: C25H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_43:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342390 SCANS=20851 263.075287 332.0 341.104614 240.0 341.107605 298.0 341.107605 359.0 341.107605 400.0 342.111908 691.0 343.194214 78.0 383.114807 552.0 425.132812 925.0 443.143799 356.0 503.153503 217.0 503.157104 261.0 503.157104 268.0 503.157104 396.0 503.160706 308.0 503.160706 335.0 503.164215 403.0 503.164215 999.0 503.987793 108.0 587.184509 576.0 587.27301 105.0 587.299988 153.0 589.172729 410.0 605.176086 305.0 605.199585 437.0 606.188782 386.0 664.89502 47.0 664.935974 95.0 665.198181 288.0 665.206421 291.0 665.206421 349.0 665.2146 403.0 665.2146 494.0 665.218689 576.0 665.222778 410.0 665.222778 457.0 665.829407 37.0 665.9729 88.0 666.214783 37.0 666.223022 298.0 666.227112 318.0 667.507202 34.0 677.717712 37.0 1049.329224 312.0 1109.354248 220.0 1168.863403 217.0 1169.270752 166.0 1169.384888 193.0 1169.384888 220.0 1169.395752 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342391 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 186.0429 Da; putative annotation: N/A; putative formula: C10H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342391 SCANS=20852 57.0336 208.0 59.013 653.0 69.033897 139.0 71.012802 276.0 72.992104 401.0 73.028603 440.0 75.007797 394.0 81.0336 197.0 83.013199 110.0 85.028297 503.0 87.007797 384.0 87.044403 201.0 89.0233 126.0 97.028503 188.0 97.065102 110.0 99.008102 215.0 99.044098 422.0 101.023598 266.0 107.049797 118.0 109.028297 182.0 111.044701 194.0 112.039299 115.0 113.023598 379.0 115.039497 215.0 123.044899 154.0 124.039497 118.0 125.060699 157.0 127.039497 301.0 131.034195 157.0 137.059998 130.0 139.039093 123.0 141.054993 154.0 147.081406 108.0 149.061203 119.0 163.060593 272.0 175.076294 115.0 177.076797 209.0 191.108704 120.0 199.113495 121.0 221.416702 163.0 221.442902 320.0 235.096893 116.0 305.109192 167.0 321.152893 120.0 323.117004 318.0 329.128204 130.0 331.140808 241.0 349.099487 110.0 367.109985 999.0 367.144897 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342392 PEPMASS=509.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 314.1882 Da; putative annotation: N/A; putative formula: C20H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342392 SCANS=20853 55.463501 146.0 59.012299 205.0 61.987301 170.0 69.910896 577.0 71.012604 498.0 72.991798 400.0 75.007401 993.0 78.957397 152.0 79.164803 152.0 83.012497 197.0 85.028397 159.0 87.007698 190.0 96.778999 260.0 98.1502 142.0 99.007797 543.0 100.986198 189.0 120.250198 145.0 120.484901 157.0 130.996902 182.0 243.102798 170.0 287.165588 922.0 313.182404 207.0 349.201202 242.0 373.20401 234.0 383.18811 219.0 391.212494 229.0 463.231995 999.0 465.2117 221.0 473.180511 168.0 509.200897 903.0 509.273895 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342393 PEPMASS=382.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 189.0509 Da; putative annotation: N/A; putative formula: C5H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342393 SCANS=20854 52.364201 40.0 56.117802 46.0 57.0331 52.0 59.012501 413.0 60.0158 60.0 61.987 51.0 71.012604 267.0 72.991898 122.0 75.007301 158.0 85.028198 478.0 86.031303 119.0 87.007301 138.0 89.022903 128.0 95.012299 69.0 99.007103 172.0 100.011101 69.0 103.002403 74.0 104.7108 61.0 113.022903 328.0 114.026299 169.0 115.002197 73.0 117.017799 55.0 124.0149 142.0 132.482407 54.0 137.022797 338.0 138.026703 155.0 179.229904 55.0 188.634003 60.0 202.338303 52.0 205.049301 620.0 206.053299 999.0 302.097504 89.0 382.087006 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342394 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342394 SCANS=20855 57.033501 107.0 59.012901 805.0 69.0336 77.0 71.012802 311.0 72.991997 189.0 73.028397 440.0 75.007698 124.0 81.033699 152.0 83.012802 188.0 83.049103 80.0 85.028603 251.0 87.007698 690.0 89.023903 46.0 95.012703 101.0 95.0494 111.0 97.028297 158.0 99.007698 85.0 99.044403 149.0 101.023399 999.0 101.030899 56.0 109.028503 91.0 111.007401 88.0 111.0439 92.0 113.023499 176.0 113.059799 55.0 115.039001 101.0 124.015503 51.0 125.023598 189.0 125.994797 60.0 127.039001 192.0 129.018494 188.0 129.054993 76.0 139.039093 127.0 141.018494 52.0 143.0345 55.0 162.091095 51.0 163.061096 146.0 167.034195 91.0 185.045303 97.0 189.039993 95.0 198.053101 84.0 220.943405 66.0 220.969894 75.0 235.081894 71.0 249.124207 57.0 257.101593 60.0 275.080902 55.0 275.112488 98.0 293.086487 408.0 293.123413 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342395 PEPMASS=372.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 191.0507 Da; putative annotation: N/A; putative formula: C10H10NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342395 SCANS=20856 50.931999 160.0 59.012501 831.0 59.4203 153.0 61.987 999.0 65.145401 165.0 65.420197 143.0 71.012398 663.0 73.598099 139.0 79.455902 154.0 85.027901 251.0 87.104897 191.0 89.023102 894.0 90.026199 180.0 91.797897 170.0 96.967499 174.0 101.022903 517.0 113.022697 305.0 114.0261 274.0 121.706398 220.0 136.675507 157.0 141.004196 182.0 160.644608 180.0 163.060593 319.0 164.063904 198.0 181.539307 182.0 193.070908 250.0 194.074402 237.0 230.348206 195.0 293.406097 190.0 300.054504 202.0 300.544189 186.0 326.118011 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342396 PEPMASS=269.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 101.1831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Cal04_12hr_3_PLipid_038_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342396 SCANS=20857 148.053299 198.0 168.065094 375.0 171.230606 291.0 180.020203 166.0 211.155899 308.0 226.114502 442.0 227.248093 161.0 229.160507 264.0 251.261398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342397 PEPMASS=365.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 170.1306 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:32_EPA_ester_V70_F3:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342397 SCANS=20858 57.0345 181.0 58.005901 74.0 59.013599 349.0 69.0345 111.0 71.013702 150.0 71.050102 108.0 73.029404 85.0 81.034302 119.0 83.050201 105.0 85.029297 90.0 87.045097 90.0 93.034302 91.0 95.050102 239.0 99.045097 212.0 109.065804 382.0 111.044998 160.0 113.0606 165.0 115.039902 155.0 121.065804 141.0 127.076302 258.0 129.055893 75.0 133.065704 118.0 133.102203 72.0 135.081299 115.0 136.052704 124.0 141.055801 84.0 145.050507 209.0 147.081497 111.0 151.076294 612.0 153.055801 143.0 157.050598 132.0 159.066101 306.0 171.065796 86.0 173.475693 126.0 175.112396 148.0 177.055298 86.0 179.070404 76.0 195.066299 630.0 207.102798 96.0 213.076508 187.0 223.135101 139.0 231.138794 72.0 243.176102 94.0 267.174896 85.0 285.186401 93.0 303.197113 97.0 329.176086 188.0 347.186798 183.0 365.197296 999.0 365.234406 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342398 PEPMASS=527.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 66.0471 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342398 SCANS=20859 81.034599 38.0 83.050201 294.0 93.034599 26.0 107.050301 10.0 109.029602 138.0 111.045303 72.0 121.029602 999.0 121.0336 18.0 122.037399 49.0 123.045303 244.0 127.0401 18.0 137.024506 263.0 145.029602 13.0 149.024597 15.0 151.040207 17.0 155.035095 206.0 161.060898 18.0 164.011703 14.0 165.019394 124.0 179.035202 19.0 202.078796 55.0 203.071503 37.0 205.050705 31.0 405.118988 180.0 437.233307 12.0 481.222809 390.0 481.273193 18.0 527.155518 331.0 527.285278 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342399 PEPMASS=317.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 124.0164 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342399 SCANS=20860 59.012402 502.0 68.443199 124.0 71.012398 314.0 71.898499 114.0 72.9916 218.0 75.007301 136.0 83.012199 130.0 84.7882 128.0 85.027901 667.0 95.012398 281.0 99.007401 289.0 111.007401 999.0 113.023003 669.0 117.018204 156.0 140.164993 151.0 141.018402 927.0 192.823502 128.0 197.065796 180.0 198.076294 150.0 225.413193 146.0 248.587906 142.0 253.481094 140.0 317.054108 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342400 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 108.0577 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_107:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342400 SCANS=20861 51.995399 206.0 57.0341 347.0 59.0135 999.0 69.034103 337.0 71.013702 396.0 72.993202 343.0 73.029198 358.0 79.019302 193.0 81.017502 201.0 83.050201 228.0 85.0298 202.0 87.007797 208.0 87.046097 230.0 93.033501 202.0 95.050003 234.0 111.0448 332.0 113.061501 273.0 121.0662 364.0 123.044701 392.0 123.0811 248.0 125.061401 234.0 137.061203 246.0 139.076599 323.0 163.076401 303.0 188.806107 198.0 190.149994 204.0 222.986801 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342401 PEPMASS=279.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 86.9874 Da; putative annotation: N/A; putative formula: C2H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_MaleSerumSRM971:scan:4707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342401 SCANS=20862 59.0886 10.0 72.009102 13.0 96.9767 11.0 192.022003 332.0 207.032898 155.0 235.008102 19.0 235.027695 999.0 240.662292 10.0 278.989502 32.0 279.017212 234.0 279.045685 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342402 PEPMASS=607.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 446.1445 Da; putative annotation: N/A; putative formula: C20H32O5P2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342402 SCANS=20863 59.012501 103.0 61.815399 40.0 64.2332 39.0 67.637604 345.0 71.012703 286.0 73.028297 217.0 81.033203 48.0 81.9151 39.0 83.012703 62.0 89.023201 165.0 95.012398 52.0 97.028503 347.0 101.0233 884.0 112.984596 139.0 113.0233 153.0 115.0392 102.0 119.034103 71.0 143.034302 415.0 161.032806 74.0 161.044998 999.0 179.054993 200.0 183.152206 45.0 221.0672 99.0 237.077103 998.0 251.092697 128.0 279.087799 295.0 339.110901 57.0 350.28241 41.0 350.958405 42.0 381.119995 178.0 399.130493 95.0 483.1539 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342403 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 158.1097 Da; putative annotation: N/A; putative formula: C12H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_028:scan:3852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342403 SCANS=20864 50.1064 201.0 57.0336 898.0 59.012901 920.0 69.033897 190.0 71.013496 313.0 71.049301 234.0 73.028801 302.0 85.028397 261.0 95.049599 296.0 97.0644 396.0 120.157501 179.0 137.095306 246.0 151.111801 197.0 175.108902 216.0 205.160507 256.0 215.180603 222.0 233.151001 431.0 259.16861 261.0 277.180115 999.0 279.971313 229.0 321.166809 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342404 PEPMASS=447.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GalacturonicAcid (delta mass: 253.9843 Da; putative annotation: N/A; putative formula: C8H15O-1PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:7514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342404 SCANS=20865 59.013199 490.0 71.013298 843.0 73.0289 262.0 81.061798 111.0 85.029099 309.0 87.008301 171.0 89.024101 927.0 94.289101 105.0 97.029198 141.0 101.0243 863.0 105.655403 137.0 109.029503 531.0 111.008904 245.0 113.024498 426.0 121.428802 118.0 125.024498 690.0 131.034805 521.0 135.029602 125.0 143.034805 111.0 149.045898 118.0 151.691406 111.0 159.029495 115.0 161.045502 517.0 169.014404 999.0 191.035095 167.0 205.015198 113.0 216.006897 116.0 247.025208 238.0 264.026215 128.0 269.103485 491.0 270.988495 212.0 273.076508 159.0 274.011993 249.0 275.019897 452.0 299.991394 190.0 300.999603 632.0 303.014801 649.0 304.017303 202.0 306.767609 117.0 328.993896 745.0 329.042511 125.0 329.997711 166.0 335.040802 105.0 347.003693 595.0 356.989105 760.0 357.992615 138.0 379.030914 654.0 401.145111 857.0 402.148895 194.0 447.020813 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342405 PEPMASS=340.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol 1-phosphate (delta mass: 79.9552 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342405 SCANS=20866 78.957901 406.0 96.9702 999.0 98.975304 774.0 152.982803 125.0 158.922806 320.0 160.924698 601.0 168.988693 176.0 176.933594 90.0 241.009506 315.0 243.010498 211.0 322.982208 122.0 340.992004 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342406 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 85.0152 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_20:scan:4210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342406 SCANS=20867 59.012299 83.0 71.012299 94.0 73.027901 233.0 79.148598 57.0 84.0075 999.0 89.023003 104.0 101.023003 229.0 113.0233 86.0 136.413498 61.0 161.043396 203.0 179.054306 107.0 188.707596 58.0 197.758896 367.0 198.519394 61.0 345.692993 64.0 402.794403 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342407 PEPMASS=925.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 776.2616 Da; putative annotation: N/A; putative formula: C40H44N2O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342407 SCANS=20868 64.4161 112.0 71.012703 354.0 72.280296 117.0 77.204002 118.0 84.466904 135.0 89.023399 346.0 101.023201 166.0 113.023697 999.0 128.034103 440.0 131.033905 463.0 143.674698 116.0 149.044296 133.0 160.048798 156.0 177.075302 161.0 245.065903 157.0 265.186493 122.0 287.076996 304.0 309.118103 892.0 309.968597 118.0 392.871613 141.0 405.139313 347.0 423.148987 283.0 441.158813 250.0 555.195312 169.0 573.202576 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342408 PEPMASS=569.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 392.1122 Da; putative annotation: N/A; putative formula: C20H16N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342408 SCANS=20869 57.033699 293.0 59.012901 449.0 68.584801 209.0 71.012901 432.0 72.992203 990.0 73.028702 701.0 75.007797 517.0 77.528702 198.0 78.958504 292.0 79.956398 452.0 80.964203 822.0 83.013199 230.0 85.028397 498.0 87.007896 805.0 87.044296 217.0 95.0131 282.0 97.028702 427.0 99.007896 437.0 99.044502 348.0 101.023399 307.0 107.049202 259.0 109.028702 247.0 111.008202 304.0 111.044403 340.0 113.023903 304.0 115.038597 196.0 116.927696 531.0 121.028702 205.0 121.064796 220.0 123.044899 453.0 125.023697 266.0 127.039703 188.0 136.039001 249.0 137.059692 477.0 139.039398 320.0 149.060104 254.0 153.055099 240.0 157.065201 192.0 163.039307 247.0 165.054199 246.0 177.055893 256.0 179.070694 231.0 219.103806 190.0 225.7686 272.0 283.098389 201.0 293.139496 227.0 409.1138 204.0 525.197327 324.0 550.195496 199.0 569.218323 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342409 PEPMASS=236.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 57.0215 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342409 SCANS=20870 52.777401 89.0 59.0135 315.0 71.013603 248.0 72.992897 428.0 73.7463 99.0 74.024696 236.0 81.594597 99.0 83.803703 94.0 89.024101 169.0 89.1483 115.0 98.093498 131.0 101.024498 221.0 104.035202 999.0 108.046097 128.0 174.077194 227.0 178.071396 128.0 235.914993 190.0 236.078003 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342410 PEPMASS=503.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 324.0336 Da; putative annotation: N/A; putative formula: C11H16O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342410 SCANS=20871 59.014099 594.0 71.014 999.0 71.554901 151.0 73.029999 295.0 78.959099 255.0 83.014397 224.0 85.0299 254.0 86.999702 168.0 87.009102 171.0 89.024696 200.0 97.030098 446.0 101.0243 869.0 108.948601 156.0 142.340103 151.0 143.421402 179.0 161.046295 498.0 174.548996 155.0 179.051193 288.0 221.046997 334.0 408.166992 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342411 PEPMASS=491.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 278.2363 Da; putative annotation: N/A; putative formula: C17H30N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:22518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342411 SCANS=20872 54.4445 34.0 57.621899 32.0 58.0299 140.0 59.014 329.0 75.008598 35.0 79.957497 153.0 101.002296 83.0 101.024597 44.0 102.317596 41.0 112.986 50.0 122.493599 32.0 125.097504 222.0 127.001801 60.0 129.316406 34.0 141.017395 76.0 142.1241 187.0 150.533401 35.0 152.108795 64.0 153.093002 53.0 158.197403 33.0 165.685898 33.0 170.119202 582.0 184.134399 40.0 186.114105 383.0 196.098495 294.0 213.125107 999.0 214.109207 846.0 238.863907 31.0 246.982697 84.0 275.202087 62.0 276.7435 35.0 278.249512 197.0 285.581604 32.0 296.260101 48.0 324.255188 62.0 328.984192 57.0 329.211609 33.0 341.359192 33.0 343.190796 50.0 357.206512 75.0 358.123993 38.0 371.222595 36.0 411.212799 41.0 411.2547 71.0 449.268311 33.0 449.308105 32.0 457.380402 34.0 465.36911 48.0 475.353394 98.0 475.3927 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342412 PEPMASS=241.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084479:GNPS00005_E5_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342412 SCANS=20873 58.0284 115.0 70.028397 64.0 71.012398 13.0 84.043999 15.0 87.007401 22.0 87.055 23.0 89.023102 10.0 89.220299 10.0 96.007797 99.0 98.986 11.0 101.023003 21.0 104.952499 19.0 105.018097 33.0 111.055199 44.0 112.039398 12.0 113.034401 25.0 114.018402 161.0 129.065598 24.0 131.044998 119.0 150.914505 30.0 151.000504 11.0 154.945801 13.0 155.045197 999.0 156.048492 22.0 165.568802 11.0 168.9254 14.0 172.939301 11.0 173.055893 998.0 174.059296 15.0 196.386993 11.0 197.473694 11.0 212.915497 21.0 218.575806 11.0 241.0103 42.0 241.093201 36.0 241.106598 12.0 241.145294 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342413 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ractopamine (delta mass: 3.3395 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S058:scan:30285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342413 SCANS=20874 119.049698 253.0 136.937195 91.0 183.009705 156.0 297.251404 267.0 299.0224 268.0 299.145813 134.0 300.157104 536.0 300.191315 536.0 301.0513 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342414 PEPMASS=420.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 241.1785 Da; putative annotation: N/A; putative formula: C12H23N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342414 SCANS=20875 128.036606 91.0 129.039597 69.0 129.104599 46.0 130.092499 31.0 145.061798 81.0 145.100403 226.0 154.099899 150.0 155.101898 50.0 169.100906 70.0 197.127396 56.0 198.138306 38.0 212.113098 20.0 214.193497 216.0 224.069504 20.0 241.119003 115.0 242.128403 21.0 258.183014 792.0 258.204315 129.0 293.202087 103.0 294.2099 161.0 300.151398 23.0 300.190704 348.0 311.20929 24.0 312.214813 71.0 313.17511 71.0 330.165588 49.0 330.204102 999.0 360.2117 51.0 376.149689 130.0 376.202789 104.0 384.220001 79.0 386.159912 53.0 398.203888 214.0 402.17749 27.0 420.169708 55.0 420.197815 330.0 420.241608 467.0 420.686096 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342415 PEPMASS=259.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 66.0097 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342415 SCANS=20876 55.5508 54.0 58.611301 43.0 61.396702 45.0 69.033096 91.0 71.109703 48.0 83.0121 352.0 85.027802 64.0 87.007301 277.0 95.012398 358.0 97.028397 80.0 99.007103 110.0 111.007301 460.0 113.022903 182.0 125.022903 120.0 133.418793 50.0 139.002197 579.0 141.017593 587.0 153.017303 70.0 159.581497 46.0 169.012802 999.0 181.012405 65.0 197.850494 156.0 197.871597 176.0 199.023605 85.0 201.039505 117.0 211.022995 60.0 259.045105 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342416 PEPMASS=335.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 172.1256 Da; putative annotation: N/A; putative formula: C13H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_109:scan:3821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342416 SCANS=20877 57.033298 872.0 59.012798 999.0 69.0336 320.0 70.041 272.0 71.012497 361.0 73.028503 459.0 83.048897 349.0 83.725899 305.0 85.028801 381.0 111.044899 306.0 111.310699 292.0 123.080399 278.0 145.840897 286.0 160.796799 314.0 170.983597 357.0 189.126205 399.0 203.1427 438.0 247.168198 718.0 291.192688 984.0 335.179291 678.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342417 PEPMASS=205.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ethoxy-2-mercaptobenzimidazole (delta mass: 12.0428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342417 SCANS=20878 122.037201 48.0 124.0168 18.0 133.029694 22.0 137.024597 36.0 147.045197 153.0 148.053101 18.0 154.027206 40.0 161.060699 31.0 175.039993 328.0 176.047806 999.0 177.092102 22.0 187.076508 13.0 205.086899 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342418 PEPMASS=411.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342418 SCANS=20879 59.012798 183.0 71.012802 184.0 73.028397 23.0 83.012703 122.0 85.028503 46.0 87.007698 336.0 87.043999 999.0 89.0233 185.0 95.012703 19.0 97.028397 21.0 99.0075 20.0 101.0233 232.0 101.0597 498.0 113.0233 363.0 115.039101 21.0 119.033997 56.0 125.023598 31.0 129.018402 23.0 129.054596 109.0 131.033905 30.0 141.018204 31.0 143.033997 95.0 149.044998 10.0 159.028793 12.0 159.065399 14.0 161.044495 154.0 177.075897 26.0 179.055298 53.0 183.065796 21.0 189.076004 55.0 203.055496 15.0 249.097794 13.0 323.097595 242.0 341.108002 114.0 411.150208 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342419 PEPMASS=138.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_117:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342419 SCANS=20880 66.033897 341.0 91.541199 286.0 92.0494 480.0 94.028 340.0 95.023804 441.0 96.0438 354.0 108.043999 999.0 137.889496 281.0 138.053207 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342420 PEPMASS=931.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 764.2184 Da; putative annotation: N/A; putative formula: C28H42N6O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:16054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342420 SCANS=20881 64.8255 32.0 68.759804 33.0 81.033203 44.0 83.012497 155.0 91.5485 33.0 92.180199 37.0 112.9842 97.0 120.164597 35.0 123.044098 374.0 125.023201 825.0 136.108093 32.0 146.964905 80.0 151.002396 91.0 164.285706 39.0 167.023407 24.0 167.033997 999.0 168.037292 62.0 174.955002 59.0 179.034393 132.0 191.945404 112.0 202.913406 44.0 240.561096 37.0 243.029205 51.0 258.051086 42.0 301.070892 50.0 313.072388 47.0 371.193909 39.0 481.113098 79.0 607.143005 175.0 643.168213 43.0 769.195679 290.0 770.20282 104.0 792.757874 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342421 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 158.0945 Da; putative annotation: N/A; putative formula: C8H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342421 SCANS=20882 50.3311 13.0 50.965698 12.0 54.6432 13.0 57.0331 38.0 58.2808 13.0 58.669701 15.0 59.012501 299.0 71.012497 289.0 72.991699 54.0 73.028 21.0 75.007401 36.0 85.028 283.0 87.007401 999.0 87.011703 19.0 89.022903 24.0 95.012299 65.0 96.633698 16.0 97.028099 57.0 99.007401 69.0 109.0644 16.0 112.015297 20.0 113.023201 267.0 115.002296 39.0 117.018097 17.0 122.036301 18.0 129.811203 15.0 135.044098 28.0 136.051697 154.0 137.059601 900.0 137.067993 17.0 139.0 26.0 150.067398 22.0 159.0289 701.0 159.102097 99.0 165.054703 22.0 166.9953 15.0 177.039001 24.0 179.070496 24.0 191.031998 90.0 246.050797 57.0 262.553101 20.0 317.064789 40.0 318.071594 61.0 335.074402 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342422 PEPMASS=259.816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 62.7443 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_17NEG:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342422 SCANS=20883 51.4049 32.0 53.412601 28.0 53.797001 34.0 57.304199 37.0 57.6698 30.0 59.7714 26.0 61.9888 169.0 62.995899 30.0 65.462601 26.0 69.942596 34.0 74.869499 30.0 79.581902 28.0 80.604103 28.0 82.536598 30.0 93.214104 27.0 98.025398 97.0 98.998802 27.0 112.594498 31.0 147.046494 58.0 154.051102 252.0 160.063095 44.0 163.952805 41.0 164.073303 151.0 169.074799 48.0 191.948303 124.0 197.070007 999.0 221.844696 57.0 239.077805 31.0 242.070007 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342423 PEPMASS=327.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 5-phosphate (delta mass: 98.1127 Da; putative annotation: N/A; putative formula: C7H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342423 SCANS=20884 68.051903 49.0 71.012802 57.0 78.959503 373.0 82.028702 81.0 96.959602 999.0 98.9599 59.0 99.019203 74.0 102.055298 98.0 109.040497 276.0 112.0383 63.0 114.053802 111.0 125.072197 50.0 127.050499 621.0 127.084099 84.0 128.034897 287.0 136.041107 78.0 138.054703 105.0 138.982193 61.0 141.067307 53.0 146.045303 234.0 152.072403 193.0 153.065994 184.0 169.096893 58.0 170.098206 58.0 171.076996 146.0 183.569 91.0 195.115707 62.0 196.061905 115.0 199.077103 63.0 204.103394 85.0 210.999207 162.0 211.071701 65.0 221.131897 177.0 226.094604 202.0 229.011398 338.0 241.099503 174.0 247.073502 70.0 248.094101 70.0 256.130402 131.0 263.092987 350.0 263.099792 133.0 263.595093 97.0 264.135315 48.0 268.122711 49.0 279.14859 224.0 297.154114 51.0 300.11319 103.0 326.981812 54.0 327.054108 81.0 327.126892 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342424 PEPMASS=427.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 266.0445 Da; putative annotation: N/A; putative formula: C6H6N10OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342424 SCANS=20885 68.994698 51.0 69.034103 78.0 71.014801 436.0 71.181396 78.0 71.402298 48.0 73.015701 39.0 73.029099 716.0 74.1269 50.0 83.013802 190.0 83.0298 43.0 83.318199 37.0 83.710999 64.0 85.0298 243.0 87.011299 51.0 87.097801 48.0 89.0252 301.0 90.026604 64.0 90.037201 120.0 95.5261 35.0 97.030899 89.0 101.024101 999.0 101.0849 35.0 101.111603 41.0 101.159698 76.0 101.1978 44.0 101.255501 89.0 102.027702 186.0 102.689796 41.0 103.347 50.0 113.024902 78.0 119.0364 73.0 119.170097 66.0 131.035904 108.0 131.279602 37.0 131.416306 48.0 146.023895 73.0 146.098404 53.0 147.054596 113.0 149.043503 106.0 155.034698 117.0 161.045593 329.0 161.372696 35.0 249.100998 103.0 338.105804 55.0 340.878296 106.0 344.867706 81.0 383.100403 221.0 384.358887 48.0 384.613403 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342425 PEPMASS=581.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 238.0656 Da; putative annotation: N/A; putative formula: C6H15N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342425 SCANS=20886 177.056595 294.0 177.518204 419.0 177.832993 178.0 179.052795 321.0 191.071198 357.0 192.077805 161.0 193.082794 464.0 193.101807 232.0 334.430389 214.0 342.888214 134.0 343.097992 214.0 343.154785 999.0 343.5466 366.0 344.159607 259.0 373.041992 161.0 373.1698 348.0 422.945312 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342426 PEPMASS=681.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 470.0851 Da; putative annotation: N/A; putative formula: C16H26N2O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:7076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342426 SCANS=20887 52.924999 18.0 57.041599 17.0 57.730598 16.0 57.8918 16.0 59.0131 131.0 61.063301 16.0 62.306999 15.0 62.989101 16.0 69.223801 18.0 69.870796 16.0 71.013298 95.0 74.6343 15.0 75.618599 19.0 80.581001 20.0 83.817497 20.0 89.024002 270.0 91.913101 49.0 93.322502 19.0 95.374397 18.0 96.841499 16.0 101.0243 109.0 102.085701 18.0 113.024399 45.0 119.035004 82.0 143.0354 20.0 155.696793 19.0 165.025406 19.0 169.014099 33.0 176.553802 19.0 179.056198 53.0 180.783096 21.0 181.019806 18.0 183.030197 27.0 201.332901 18.0 211.076294 200.0 229.086807 999.0 230.090195 125.0 231.030106 26.0 263.223999 20.0 307.490295 20.0 348.177185 22.0 351.036011 47.0 409.150909 39.0 441.818695 24.0 519.72113 20.0 551.301086 25.0 637.245911 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342427 PEPMASS=897.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 736.441 Da; putative annotation: N/A; putative formula: C51H61O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342427 SCANS=20888 62.941502 142.0 71.012703 658.0 85.028503 208.0 89.023499 771.0 92.995399 104.0 95.0131 127.0 101.0233 489.0 113.0233 498.0 142.026505 250.0 143.0336 201.0 181.740295 137.0 189.1203 125.0 303.165405 422.0 441.336792 307.0 567.370789 201.0 717.422974 225.0 897.486877 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342428 PEPMASS=1051.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 854.2858 Da; putative annotation: N/A; putative formula: C50H47O11P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F4:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342428 SCANS=20889 55.037899 50.0 71.013 52.0 76.397003 50.0 91.917 81.0 137.023895 65.0 153.019501 136.0 153.055695 140.0 168.042892 935.0 181.014496 234.0 182.022202 171.0 183.029907 74.0 183.066406 426.0 196.037796 95.0 197.045395 960.0 242.856995 60.0 250.880707 79.0 326.064606 126.0 341.087402 999.0 525.161621 606.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342429 PEPMASS=757.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 270.1487 Da; putative annotation: N/A; putative formula: C15H18N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097174_n:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342429 SCANS=20890 55.433201 62.0 59.012402 343.0 71.012398 149.0 73.027901 87.0 75.258499 63.0 76.611 67.0 89.022797 123.0 96.645203 60.0 99.0439 140.0 101.023003 227.0 103.038803 67.0 106.4338 66.0 108.516701 70.0 119.033897 80.0 131.033295 67.0 143.033905 76.0 170.545395 75.0 171.065399 146.0 174.008301 80.0 175.097198 218.0 181.326706 81.0 183.922699 69.0 186.033295 75.0 205.072296 186.0 207.138199 382.0 251.128906 999.0 269.139404 211.0 301.28891 84.0 379.754303 78.0 431.1922 123.0 435.628815 78.0 438.617004 91.0 580.48468 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342430 PEPMASS=454.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 113.0835 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342430 SCANS=20891 87.046204 18.0 89.023804 27.0 97.055801 23.0 98.731903 19.0 99.046402 227.0 101.025299 144.0 111.035004 23.0 113.027298 28.0 119.035301 21.0 125.097504 18.0 127.055801 20.0 130.088699 467.0 138.093597 46.0 140.108398 315.0 152.108704 174.0 154.051498 19.0 154.091797 19.0 161.012802 33.0 161.046097 999.0 164.105698 58.0 164.116196 31.0 170.117401 60.0 176.038101 53.0 178.067307 25.0 182.1203 107.0 182.135406 25.0 184.099792 21.0 194.118607 180.0 200.052902 18.0 202.075699 22.0 202.107895 102.0 212.128601 38.0 213.095795 19.0 214.107101 113.0 222.062103 23.0 230.143707 30.0 256.116302 80.0 274.128998 174.0 292.138611 50.0 292.161194 95.0 334.147705 20.0 336.106201 36.0 338.09079 18.0 364.164001 162.0 410.194885 62.0 436.196991 23.0 454.140594 56.0 454.177185 39.0 454.193115 97.0 454.216614 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342431 PEPMASS=717.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 524.2005 Da; putative annotation: N/A; putative formula: C24H32N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:7335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342431 SCANS=20892 55.973 36.0 56.335098 39.0 92.1064 94.0 92.112198 70.0 121.028 103.0 132.642395 38.0 134.036102 719.0 141.876999 43.0 149.059402 76.0 152.309998 43.0 175.039993 58.0 175.320999 43.0 193.049896 999.0 237.433807 57.0 362.364197 47.0 387.598206 45.0 408.085785 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342432 PEPMASS=509.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one (delta mass: 45.9898 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC04:scan:42514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342432 SCANS=20893 417.2258 616.0 417.245209 693.0 417.936798 63.0 419.760895 121.0 445.239899 330.0 445.239899 611.0 448.235291 999.0 449.234894 78.0 450.889801 315.0 462.306885 179.0 463.239899 558.0 463.243408 495.0 463.243408 863.0 463.253601 747.0 463.281006 567.0 463.804291 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342433 PEPMASS=615.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 284.1774 Da; putative annotation: N/A; putative formula: C19H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run581:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342433 SCANS=20894 202.078796 90.0 243.175507 99.0 283.170502 182.0 287.165314 375.0 297.149811 13.0 299.165192 39.0 301.180786 15.0 313.144714 19.0 315.160187 27.0 331.15509 999.0 331.191711 37.0 569.134277 18.0 585.358521 288.0 597.321777 35.0 615.140198 40.0 615.331726 944.0 615.373596 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342434 PEPMASS=504.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 163.0278 Da; putative annotation: N/A; putative formula: CH5N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342434 SCANS=20895 59.016399 250.0 71.011803 500.0 73.0261 214.0 78.958199 500.0 85.031197 214.0 86.029404 214.0 89.023102 749.0 95.009201 214.0 96.965797 214.0 98.030098 214.0 101.023399 500.0 102.028801 250.0 113.026398 749.0 114.026703 749.0 115.040398 214.0 125.0233 214.0 138.993607 214.0 143.030502 250.0 144.032303 250.0 149.049103 214.0 161.044495 999.0 162.048401 250.0 179.060593 749.0 180.052994 250.0 191.024597 214.0 221.060303 214.0 221.932495 214.0 222.074905 214.0 301.056213 214.0 305.088196 214.0 323.096497 214.0 325.186493 214.0 330.356598 214.0 342.107208 214.0 354.973389 214.0 362.014099 214.0 365.098389 214.0 383.097107 214.0 384.12381 250.0 399.922485 214.0 403.0849 250.0 408.080292 214.0 426.019806 214.0 438.390015 214.0 441.22229 214.0 473.071686 214.0 495.135895 214.0 504.132599 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342435 PEPMASS=649.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 472.3198 Da; putative annotation: N/A; putative formula: C30H48S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342435 SCANS=20896 57.033501 141.0 59.012798 235.0 68.997597 49.0 69.033501 162.0 71.012901 308.0 72.992104 332.0 73.028603 197.0 75.007797 128.0 83.012703 66.0 83.049103 85.0 85.028503 459.0 87.007797 344.0 87.0438 185.0 89.023201 91.0 95.012703 144.0 97.028503 222.0 99.007698 760.0 99.043999 125.0 101.0233 119.0 109.028603 51.0 111.044601 51.0 112.984596 188.0 113.023499 501.0 114.026802 64.0 121.028999 62.0 123.008003 103.0 123.080597 55.0 125.060402 56.0 131.033798 59.0 137.023605 80.0 141.018402 999.0 142.0215 83.0 149.095993 59.0 159.029404 156.0 216.800995 370.0 223.133698 68.0 267.125702 55.0 267.159393 62.0 289.144287 178.0 291.161285 362.0 292.163513 90.0 303.295807 84.0 315.194 53.0 321.206696 97.0 331.194092 86.0 489.25119 57.0 489.323608 672.0 490.3255 228.0 589.331421 55.0 649.348694 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342436 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 116.0835 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342436 SCANS=20897 58.2323 121.0 59.012798 384.0 62.7001 115.0 63.659901 120.0 71.012901 320.0 77.919701 121.0 79.712898 107.0 80.054001 101.0 80.421997 122.0 83.193199 112.0 87.873398 116.0 87.906998 101.0 88.041901 126.0 89.023201 193.0 89.117104 117.0 90.526703 134.0 95.013298 127.0 95.225098 103.0 96.008102 407.0 101.023499 179.0 101.059799 867.0 107.667702 135.0 108.560501 139.0 113.023399 999.0 114.018501 257.0 115.075401 266.0 119.034103 176.0 127.313499 113.0 129.066406 122.0 131.045303 390.0 135.044296 122.0 143.070496 457.0 145.828995 123.0 173.081406 146.0 185.354004 129.0 194.081802 338.0 197.536606 113.0 221.363007 148.0 252.735001 124.0 291.098114 239.0 309.109985 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342437 PEPMASS=296.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 115.028 Da; putative annotation: N/A; putative formula: C5HN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_A:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342437 SCANS=20898 53.086899 128.0 59.012299 999.0 71.012604 296.0 71.548103 948.0 73.028099 338.0 73.195198 127.0 76.063904 123.0 85.028099 277.0 88.039101 347.0 101.023201 649.0 119.0158 874.0 127.773003 149.0 163.059998 320.0 175.042603 230.0 178.586304 136.0 195.721603 144.0 203.478607 150.0 223.523895 135.0 231.527206 147.0 238.111801 140.0 278.122498 171.0 295.228302 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342438 PEPMASS=192.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 12.9892 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:24813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342438 SCANS=20899 59.0205 65.0 59.0294 22.0 71.0121 36.0 71.0186 135.0 81.034302 38.0 85.0289 54.0 89.026497 151.0 95.017097 55.0 101.024101 132.0 105.0345 14.0 113.025398 244.0 133.029495 297.0 134.0354 284.0 143.034103 67.0 149.024597 69.0 149.063904 103.0 150.030396 69.0 151.051697 121.0 152.916107 229.0 152.928604 52.0 161.046005 431.0 164.050293 162.0 174.904694 192.0 174.946304 93.0 177.016693 19.0 177.024704 56.0 177.078201 75.0 178.026596 56.0 178.044403 188.0 192.041702 999.0 192.066101 470.0 192.083893 20.0 192.105896 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342439 PEPMASS=409.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 229.9582 Da; putative annotation: N/A; putative formula: C4H10O3P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342439 SCANS=20900 55.895901 113.0 57.543701 113.0 58.453098 111.0 59.012402 350.0 71.012398 688.0 73.027901 440.0 78.957603 412.0 84.989197 272.0 89.023003 368.0 90.377998 137.0 91.800301 298.0 96.0075 194.0 96.968102 261.0 97.028 640.0 101.023201 999.0 102.158997 128.0 113.023201 282.0 113.034698 167.0 115.038498 243.0 116.299301 138.0 121.379402 108.0 124.909599 112.0 126.999802 593.0 127.050003 129.0 127.113899 121.0 129.853897 131.0 131.033707 418.0 131.044296 243.0 138.998993 135.0 141.015594 601.0 143.033707 309.0 145.097 193.0 154.061493 169.0 161.044296 433.0 182.055496 123.0 186.938004 255.0 202.1185 146.0 203.677307 129.0 221.065201 708.0 232.956696 136.0 243.048904 168.0 308.028107 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342440 PEPMASS=187.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 36.0733 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC05_Hilic_neg:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342440 SCANS=20901 65.013901 140.0 65.999298 94.0 67.028397 38.0 68.013496 48.0 73.032799 60.0 74.026703 60.0 83.050301 32.0 89.012199 71.0 90.016602 44.0 91.028099 33.0 95.028397 108.0 97.069603 114.0 98.073097 35.0 99.0802 58.0 105.047699 48.0 106.0214 66.0 106.044601 36.0 108.020798 48.0 109.003899 97.0 109.040298 61.0 111.079002 226.0 113.097801 370.0 116.037804 38.0 119.044899 51.0 123.082298 90.0 125.099297 143.0 126.103798 254.0 130.085999 40.0 133.002396 40.0 133.035706 47.0 133.051605 161.0 134.867706 67.0 141.029099 55.0 141.090805 69.0 143.030701 153.0 143.071106 83.0 143.132004 42.0 144.026199 70.0 144.050797 84.0 144.100098 84.0 147.045395 183.0 151.026199 999.0 157.089905 196.0 160.013 59.0 160.048706 95.0 160.060196 59.0 169.107498 45.0 187.088104 71.0 187.099701 206.0 187.115295 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342441 PEPMASS=192.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 29.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342441 SCANS=20902 57.033199 51.0 58.0285 954.0 59.012501 999.0 71.012398 311.0 72.991699 89.0 73.028099 143.0 74.023399 29.0 75.007301 153.0 82.028297 32.0 83.012398 49.0 83.059898 40.0 84.043999 207.0 85.028 291.0 89.022903 241.0 97.028 37.0 98.023102 70.0 101.022903 274.0 101.070602 131.0 103.038597 54.0 109.039398 70.0 113.023003 131.0 114.054604 96.0 115.038803 36.0 116.070297 216.0 119.033501 916.0 120.036797 46.0 120.044296 29.0 125.070602 861.0 126.029701 34.0 126.074203 61.0 126.999802 76.0 127.049896 782.0 128.033997 195.0 128.053497 46.0 131.033905 42.0 140.070404 59.0 140.081604 40.0 142.050003 44.0 143.081604 61.0 145.060593 759.0 146.063995 38.0 150.018005 34.0 156.065399 47.0 169.060806 161.0 176.928604 33.0 178.982498 63.0 179.055405 49.0 181.071106 69.0 182.026901 52.0 187.071594 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342442 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 180.0398 Da; putative annotation: Syringic acid; putative formula: C9H8O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G2:scan:75 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342442 SCANS=20903 57.033901 30.0 59.010399 13.0 59.013199 203.0 68.995102 34.0 71.013298 150.0 72.9925 11.0 75.008301 20.0 83.049797 12.0 85.028999 26.0 87.0084 26.0 89.024101 328.0 97.029198 17.0 99.008301 15.0 99.044403 15.0 101.0242 98.0 106.005898 11.0 109.029404 13.0 109.065903 24.0 111.008797 20.0 111.045502 16.0 112.985703 154.0 113.024399 95.0 115.0401 23.0 119.034897 45.0 121.029602 152.0 123.045303 43.0 125.024498 14.0 131.035202 15.0 135.044693 17.0 137.024506 50.0 138.032303 50.0 139.040207 16.0 143.035507 24.0 151.040298 23.0 153.018997 11.0 153.055801 340.0 153.091797 12.0 161.045593 17.0 166.998901 25.0 175.097794 15.0 179.055496 55.0 182.022293 177.0 195.030197 22.0 197.024597 40.0 197.045502 999.0 197.082108 34.0 215.091904 13.0 221.067001 15.0 341.108398 19.0 377.087799 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342443 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 314.1888 Da; putative annotation: 15,16-Epoxy-2-hydroxy-3,13(16),14-clerodatrien-18-oic acid; putative formula: C20H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D010d-14:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342443 SCANS=20904 59.012501 87.0 69.032997 11.0 71.012497 85.0 72.991699 48.0 73.027702 14.0 75.007401 137.0 85.028198 106.0 87.0075 43.0 89.023102 21.0 95.012398 37.0 97.028297 55.0 99.0075 43.0 101.023003 10.0 103.002403 30.0 113.023201 191.0 115.002296 22.0 117.017799 16.0 129.018204 19.0 131.033203 10.0 175.024002 34.0 193.035095 35.0 244.1465 19.0 285.186188 30.0 287.201904 999.0 288.205414 48.0 331.191986 223.0 463.233795 59.0 507.223694 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342444 PEPMASS=725.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 550.3146 Da; putative annotation: Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide; putative formula: C30H46O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342444 SCANS=20905 57.033401 253.0 59.012798 332.0 64.512802 125.0 68.994598 164.0 69.0336 220.0 71.012703 461.0 71.049004 170.0 72.991997 362.0 73.028397 397.0 75.007797 130.0 83.049004 268.0 85.028503 794.0 87.007698 477.0 87.0439 383.0 89.023201 152.0 95.012604 209.0 97.028503 261.0 97.0644 134.0 99.007698 999.0 99.044296 513.0 111.007202 121.0 111.043602 172.0 112.984398 266.0 113.023399 608.0 121.028603 138.0 123.0075 132.0 123.043602 124.0 123.080803 127.0 125.060303 140.0 141.0186 996.0 159.028702 209.0 163.038895 134.0 213.112198 127.0 221.117599 112.0 224.421295 169.0 459.311798 187.0 503.300293 248.0 505.316315 162.0 521.305115 156.0 522.314819 142.0 531.294189 175.0 547.293823 317.0 549.305725 439.0 565.2995 354.0 566.307922 119.0 591.315186 155.0 691.334778 364.0 707.327515 205.0 709.337891 134.0 725.330505 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342445 PEPMASS=427.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.0994 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342445 SCANS=20906 54.2743 204.0 59.012402 712.0 62.627701 192.0 63.795399 195.0 69.667099 205.0 71.012398 413.0 72.991501 269.0 73.711197 175.0 75.007103 396.0 85.028 999.0 86.360901 187.0 95.0121 285.0 99.0075 352.0 105.009804 238.0 112.492104 222.0 113.022903 818.0 129.139999 219.0 130.674103 219.0 135.043701 487.0 144.475296 190.0 149.059097 327.0 174.067596 373.0 176.047897 263.0 214.721298 244.0 251.056 314.0 251.092606 994.0 427.123901 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342446 PEPMASS=1205.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1044.5147 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2S,4'S,5S,7'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0,?.0?,?.0,?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C51H80O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342446 SCANS=20907 85.028702 277.0 89.023598 238.0 98.863701 88.0 101.0233 516.0 108.146004 83.0 110.703201 80.0 113.023399 610.0 125.023903 166.0 125.844597 110.0 131.731995 95.0 143.034195 137.0 161.044601 999.0 171.577698 99.0 218.199005 232.0 218.224304 600.0 303.156708 148.0 435.212494 123.0 602.822021 98.0 682.161926 108.0 692.44342 94.0 814.122009 89.0 955.492615 263.0 1117.553955 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342447 PEPMASS=324.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_5RF9237_NEG:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342447 SCANS=20908 68.348999 13.0 68.352898 15.0 184.039398 59.0 193.050293 11.0 249.078995 16.0 261.37149 10.0 264.068115 25.0 265.074493 319.0 280.098114 999.0 324.087799 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342448 PEPMASS=1383.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 1042.3447 Da; putative annotation: N/A; putative formula: C79H46O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3061:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342448 SCANS=20909 237.089294 15.0 239.069305 32.0 241.048401 10.0 251.074295 14.0 252.078003 74.0 267.063599 158.0 267.103394 108.0 268.108002 19.0 269.051788 12.0 282.089813 31.0 283.058289 41.0 297.114502 53.0 311.057587 441.0 312.05481 54.0 324.064697 11.0 326.077301 139.0 341.103394 999.0 342.107208 91.0 343.115204 12.0 385.092499 168.0 386.098511 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342449 PEPMASS=1105.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 926.4052 Da; putative annotation: N/A; putative formula: C42H59N10O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_GG2_01_3232:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342449 SCANS=20910 89.021896 168.0 101.023804 311.0 102.323196 40.0 113.026299 390.0 119.033401 147.0 126.025703 156.0 131.034302 129.0 143.035995 291.0 149.0439 132.0 153.057602 102.0 161.047607 235.0 187.065002 143.0 345.116486 98.0 446.980988 38.0 455.128815 130.0 603.319275 742.0 604.345215 117.0 711.33783 93.0 773.44812 83.0 897.407471 616.0 898.459778 31.0 927.357178 63.0 927.419495 150.0 1059.463623 999.0 1059.549194 108.0 1060.465088 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342450 PEPMASS=411.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 322.1268 Da; putative annotation: N/A; putative formula: C16H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342450 SCANS=20911 50.230801 103.0 55.377998 95.0 59.012798 299.0 71.012703 412.0 72.991997 317.0 73.028297 168.0 75.0075 385.0 76.364998 99.0 81.033798 125.0 83.012497 123.0 85.028397 449.0 87.007599 356.0 89.023598 995.0 97.028503 253.0 99.044197 169.0 101.0233 358.0 113.023201 432.0 115.039299 156.0 123.044502 152.0 127.038902 218.0 183.421402 121.0 221.805206 462.0 263.078308 121.0 361.917206 123.0 411.091095 232.0 411.15329 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342451 PEPMASS=374.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 161.0202 Da; putative annotation: N/A; putative formula: C3H-1N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_H5_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342451 SCANS=20912 50.2103 12.0 52.097401 12.0 53.763401 13.0 55.765999 13.0 56.973202 14.0 59.0327 13.0 62.531399 13.0 69.708603 17.0 73.171501 17.0 73.992798 17.0 75.443901 14.0 76.045403 14.0 78.957603 999.0 82.981003 16.0 93.044403 248.0 95.894997 20.0 96.968201 632.0 102.955498 24.0 110.034698 108.0 110.231697 14.0 112.005302 15.0 116.141899 16.0 149.075897 15.0 160.961395 41.0 164.357697 17.0 167.567902 18.0 168.989594 29.0 176.994995 102.0 183.247803 18.0 190.971802 211.0 195.005707 359.0 195.013794 26.0 197.694 19.0 213.004196 100.0 215.923492 20.0 230.914001 16.0 232.572601 16.0 263.044189 51.0 267.015411 38.0 283.483887 16.0 285.026001 288.0 294.380005 20.0 295.10141 22.0 306.049805 727.0 328.032288 130.0 359.352997 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342452 PEPMASS=437.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 162.0184 Da; putative annotation: N/A; putative formula: C6H12O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:7040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342452 SCANS=20913 59.013199 96.0 96.9599 436.0 107.050201 98.0 111.008797 121.0 125.0242 220.0 125.956802 90.0 149.024307 120.0 161.093704 90.0 163.003494 107.0 163.039795 119.0 167.071304 145.0 169.014297 391.0 175.9776 89.0 177.019196 153.0 178.998398 164.0 183.029907 206.0 187.040207 123.0 189.019501 113.0 190.026993 128.0 191.034805 115.0 193.014008 148.0 203.034607 122.0 214.481293 88.0 216.006195 344.0 217.014099 999.0 218.993195 145.0 231.029297 390.0 241.002106 794.0 242.006104 125.0 242.9935 160.0 249.039993 134.0 259.025085 276.0 261.004303 144.0 275.019287 449.0 276.027191 88.0 277.03479 93.0 279.211609 89.0 285.604095 102.0 300.999298 132.0 303.014893 311.0 310.03891 92.0 321.025604 193.0 351.036011 104.0 357.390198 100.0 363.036499 101.0 393.047089 226.0 393.547302 153.0 394.361694 103.0 423.055206 136.0 424.997894 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342453 PEPMASS=330.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 147.9811 Da; putative annotation: N/A; putative formula: C8H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:4110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342453 SCANS=20914 58.995098 341.0 124.038597 348.0 124.053001 199.0 127.019402 151.0 134.057999 207.0 162.055206 114.0 164.069504 571.0 196.045593 999.0 270.028107 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342454 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 52.9425 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342454 SCANS=20915 59.012699 74.0 71.012703 39.0 76.8451 24.0 82.871696 24.0 88.480103 27.0 107.048798 26.0 118.839699 24.0 121.028702 44.0 135.043198 25.0 137.9953 67.0 139.002701 29.0 147.044403 169.0 149.0233 55.0 155.081497 55.0 161.023895 41.0 164.070908 999.0 175.994705 23.0 176.011002 134.0 177.0186 106.0 179.033493 39.0 189.018997 46.0 189.074707 37.0 191.035202 55.0 191.068802 51.0 192.066498 29.0 207.029602 41.0 217.069901 77.0 235.024902 390.0 235.062607 49.0 235.080994 38.0 235.110504 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342455 PEPMASS=445.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 264.0591 Da; putative annotation: N/A; putative formula: C8H12N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342455 SCANS=20916 51.8041 125.0 59.012901 221.0 61.987202 999.0 71.012802 210.0 81.426903 152.0 89.023201 693.0 101.023499 150.0 116.932297 139.0 163.059998 223.0 181.071503 148.0 220.3741 403.0 221.067093 267.0 306.198792 195.0 377.323608 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342456 PEPMASS=1101.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 939.9817 Da; putative annotation: N/A; putative formula: C29H28N6O18S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_GA7_01_8308:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342456 SCANS=20917 71.014397 101.0 83.018898 87.0 85.033897 168.0 97.028503 219.0 101.023499 999.0 109.028397 117.0 113.0242 332.0 115.042099 407.0 119.037804 82.0 125.023903 286.0 129.0186 82.0 131.035706 274.0 133.006195 86.0 133.200394 111.0 134.871597 94.0 141.018295 119.0 143.034103 336.0 143.105301 113.0 145.047195 105.0 147.945908 138.0 159.027695 166.0 161.044098 440.0 163.060394 80.0 165.035004 96.0 178.9767 79.0 179.047104 183.0 183.029205 88.0 193.122803 90.0 205.070206 274.0 281.249512 80.0 303.201385 91.0 305.159393 739.0 306.167114 210.0 317.154694 126.0 333.150513 86.0 573.349304 146.0 611.305481 137.0 651.364929 127.0 659.012207 86.0 757.363403 154.0 758.351685 92.0 759.374878 175.0 901.455994 259.0 901.955383 248.0 902.920227 104.0 941.46051 165.0 959.496887 102.0 1045.484863 76.0 1054.555664 87.0 1055.044922 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342457 PEPMASS=279.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzamide, N-1H-indol-5-yl- (delta mass: 43.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342457 SCANS=20918 59.019501 86.0 65.995796 73.0 68.010101 73.0 69.043198 73.0 72.986603 73.0 78.979698 73.0 80.965401 73.0 87.0495 73.0 89.024902 73.0 96.959503 86.0 97.064697 86.0 112.978104 73.0 116.050598 73.0 121.063499 73.0 122.042702 73.0 123.994301 86.0 125.0215 171.0 129.055893 73.0 131.039993 73.0 133.024704 73.0 134.996506 73.0 136.027206 86.0 137.035507 86.0 139.013596 73.0 141.097595 73.0 143.050797 73.0 147.074203 73.0 149.063095 73.0 150.015198 73.0 169.057404 73.0 176.052094 86.0 192.005997 86.0 193.062897 86.0 198.902206 86.0 199.142105 86.0 206.079498 171.0 207.024796 73.0 211.064301 86.0 216.021896 86.0 217.091202 86.0 233.053802 171.0 234.071899 171.0 235.083603 999.0 239.1064 73.0 243.115204 73.0 251.041306 86.0 260.914215 86.0 275.03421 73.0 279.071808 257.0 279.233795 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342458 PEPMASS=284.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 132.0515 Da; putative annotation: N/A; putative formula: C6H13O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342458 SCANS=20919 93.0345 93.0 94.037804 54.0 106.0411 34.0 107.044403 16.0 118.0298 37.0 119.032997 31.0 120.020103 68.0 121.023697 30.0 131.037506 200.0 132.040802 209.0 133.048599 11.0 144.045395 14.0 145.048996 12.0 159.032501 17.0 160.035904 15.0 198.076294 11.0 199.074707 13.0 199.084106 11.0 200.078201 27.0 222.076202 12.0 223.079498 17.0 225.067093 77.0 226.070404 369.0 229.117294 17.0 239.053497 16.0 253.073105 163.0 254.076599 999.0 255.085403 39.0 256.092285 71.0 268.092499 18.0 284.123413 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342459 PEPMASS=492.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 187.196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_10:scan:25852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342459 SCANS=20920 167.373001 269.0 168.200302 172.0 202.840897 168.0 202.840897 999.0 304.900391 444.0 378.07489 465.0 456.13089 383.0 456.13089 476.0 457.142609 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342460 PEPMASS=517.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 428.1679 Da; putative annotation: N/A; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342460 SCANS=20921 59.012402 294.0 71.012398 191.0 72.991699 53.0 73.027802 22.0 85.027901 40.0 89.022903 201.0 99.007301 19.0 101.022797 33.0 111.007401 20.0 113.023003 39.0 137.022903 42.0 138.030807 20.0 151.038803 39.0 152.046295 41.0 153.054306 52.0 167.070297 35.0 181.050003 25.0 194.058502 19.0 197.0448 36.0 205.088104 19.0 211.096497 40.0 219.102005 42.0 231.102493 40.0 233.114395 21.0 234.126404 75.0 246.124893 54.0 249.149506 21.0 261.112701 20.0 262.120087 20.0 264.135101 19.0 273.113098 27.0 278.116486 42.0 279.1604 41.0 287.130493 22.0 291.122894 89.0 293.137787 53.0 305.139313 39.0 308.126495 123.0 309.135193 20.0 317.104095 20.0 318.106812 21.0 323.150085 197.0 335.114105 39.0 341.160492 31.0 349.129211 118.0 367.139893 304.0 473.200714 25.0 481.16629 19.0 499.182587 164.0 517.192505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342461 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342461 SCANS=20922 57.033401 91.0 59.012798 870.0 69.033501 513.0 71.012901 193.0 71.049202 64.0 72.991997 227.0 73.028702 345.0 75.007797 273.0 81.0336 90.0 83.049103 203.0 85.028503 259.0 87.007797 195.0 87.044296 233.0 89.023598 95.0 95.049103 267.0 97.028297 134.0 97.065102 165.0 99.007797 77.0 99.044197 167.0 101.023499 126.0 101.059898 81.0 109.028603 81.0 111.044296 187.0 111.080704 72.0 113.023598 69.0 113.0597 98.0 115.039101 212.0 123.044197 88.0 125.059998 85.0 127.039398 109.0 127.075699 89.0 129.054794 140.0 137.060303 89.0 137.096405 80.0 139.075897 263.0 141.054901 193.0 153.055496 67.0 157.049896 227.0 167.070602 84.0 181.085907 127.0 183.065994 163.0 185.079102 63.0 199.097198 131.0 201.1129 86.0 220.575302 261.0 229.071594 66.0 243.0896 196.0 243.123001 134.0 261.097504 999.0 261.133392 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342462 PEPMASS=823.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 564.5038 Da; putative annotation: N/A; putative formula: C36H69O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342462 SCANS=20923 62.773602 119.0 70.905701 127.0 78.957703 694.0 85.419098 136.0 92.221199 607.0 96.968803 180.0 124.879898 142.0 152.994507 443.0 171.121597 139.0 176.976105 133.0 223.000397 223.0 227.200302 624.0 241.009903 999.0 255.231598 415.0 258.216309 166.0 259.018005 161.0 269.246704 699.0 297.27771 713.0 374.406189 158.0 516.955322 154.0 823.524719 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342463 PEPMASS=460.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 281.8926 Da; putative annotation: N/A; putative formula: C10H2O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342463 SCANS=20924 71.012703 294.0 72.007698 20.0 72.991699 56.0 73.028198 25.0 75.007698 20.0 85.028099 78.0 87.007599 118.0 89.017899 30.0 89.0233 718.0 96.958702 28.0 96.968399 20.0 99.007301 27.0 101.0233 533.0 103.0028 202.0 105.018204 135.0 111.007698 101.0 113.0233 188.0 115.002296 61.0 116.927597 770.0 117.927498 153.0 118.049797 166.0 118.930397 144.0 119.033997 999.0 120.0373 21.0 120.926201 27.0 121.028 58.0 125.022797 98.0 128.033905 22.0 130.0495 27.0 131.033401 68.0 133.013397 361.0 143.033707 97.0 145.013199 123.0 149.0448 701.0 150.047897 24.0 161.045105 110.0 173.008499 24.0 178.949097 127.0 179.055603 213.0 191.018494 125.0 195.049805 25.0 235.082504 101.0 253.091797 95.0 263.076996 20.0 266.939209 69.0 284.949493 28.0 326.962585 22.0 341.10849 28.0 415.146088 261.0 416.146393 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342464 PEPMASS=257.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 104.0178 Da; putative annotation: N/A; putative formula: C7H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P13:scan:26764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342464 SCANS=20925 126.016701 531.0 128.031494 871.0 153.025803 460.0 154.821793 80.0 158.003403 224.0 158.003403 412.0 169.057907 336.0 169.365906 56.0 171.024307 96.0 182.996902 344.0 185.012207 244.0 185.016602 519.0 185.053299 240.0 186.038101 376.0 187.038605 472.0 211.018799 284.0 213.038696 320.0 213.0457 256.0 213.048004 196.0 213.048004 320.0 213.048004 336.0 213.048004 555.0 213.289307 40.0 228.011093 507.0 229.044098 280.0 231.005798 316.0 254.973007 40.0 255.018707 456.0 255.023804 328.0 256.248413 40.0 257.019714 52.0 257.029907 256.0 257.029907 308.0 257.035004 396.0 257.035004 420.0 257.037506 216.0 257.037506 280.0 257.037506 292.0 257.037506 396.0 257.037506 420.0 257.037506 999.0 257.040009 196.0 257.040009 308.0 257.040009 484.0 257.040009 683.0 257.042603 392.0 257.042603 488.0 257.057892 92.0 257.068115 40.0 257.48349 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342465 PEPMASS=285.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 92.0273 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342465 SCANS=20926 55.017601 19.0 57.033199 64.0 58.0284 246.0 59.012501 340.0 67.017403 13.0 68.996696 24.0 71.012398 176.0 72.991699 41.0 73.028 23.0 75.007301 176.0 83.0121 16.0 84.043999 33.0 85.028 380.0 85.033203 14.0 87.007301 106.0 89.022903 91.0 95.012398 93.0 96.001198 21.0 96.007599 999.0 96.991501 48.0 99.007401 139.0 101.022903 14.0 103.002197 26.0 108.020203 74.0 109.015999 18.0 109.028099 746.0 111.007103 13.0 112.039101 11.0 113.023003 269.0 113.033897 45.0 115.002098 30.0 117.017998 98.0 123.007599 24.0 127.0504 12.0 128.024094 13.0 128.033997 531.0 128.043594 14.0 129.017593 49.0 155.044998 389.0 157.013199 13.0 175.0242 28.0 182.0448 72.0 226.034195 23.0 285.036407 23.0 285.065491 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342466 PEPMASS=657.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 464.2877 Da; putative annotation: N/A; putative formula: C27H45O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342466 SCANS=20927 51.602901 34.0 59.0135 138.0 62.880402 32.0 65.879303 32.0 66.761597 33.0 71.013702 144.0 85.029198 204.0 87.008598 125.0 89.024002 87.0 92.059898 59.0 92.065102 88.0 99.008102 46.0 101.0242 48.0 113.024399 999.0 131.034607 56.0 134.395996 37.0 137.841202 41.0 145.061996 55.0 157.014099 63.0 175.024506 424.0 179.245605 44.0 193.035004 223.0 211.039703 213.0 211.133896 460.0 269.150696 351.0 337.881714 45.0 386.172394 114.0 387.07251 80.0 387.165009 472.0 433.222809 420.0 449.646698 59.0 477.212402 568.0 590.651489 43.0 657.275879 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342467 PEPMASS=252.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 27.0114 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D003d-14:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342467 SCANS=20928 61.833599 157.0 65.012901 148.0 78.045601 232.0 82.039597 175.0 83.889801 155.0 94.016998 183.0 102.516296 180.0 106.039803 999.0 107.035103 231.0 116.927696 196.0 121.991402 200.0 159.066803 228.0 186.077499 246.0 210.078003 394.0 225.091003 274.0 241.187698 197.0 252.096893 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342468 PEPMASS=421.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 242.1881 Da; putative annotation: N/A; putative formula: C14H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342468 SCANS=20929 50.6604 69.0 52.096199 64.0 52.2495 65.0 52.252201 61.0 57.0345 167.0 59.013802 330.0 60.680901 74.0 61.011501 75.0 64.359299 75.0 66.5811 59.0 67.595901 60.0 71.013802 322.0 73.029404 124.0 74.875298 66.0 77.670197 75.0 85.029701 95.0 85.592201 73.0 89.024498 116.0 91.457497 175.0 91.463402 246.0 97.066002 288.0 99.008598 122.0 101.024696 226.0 102.598396 71.0 127.077003 87.0 161.045898 127.0 162.0625 82.0 218.769699 86.0 229.181702 264.0 259.191589 999.0 309.243103 145.0 375.236786 184.0 375.278992 210.0 395.146515 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342469 PEPMASS=506.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 345.2896 Da; putative annotation: N/A; putative formula: C20H35N5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:5522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342469 SCANS=20930 50.236099 82.0 59.012402 257.0 61.986698 618.0 63.174999 123.0 71.012604 452.0 73.027802 118.0 75.007301 150.0 78.957603 106.0 79.822304 108.0 89.0233 215.0 92.661797 802.0 101.023499 999.0 107.539902 97.0 113.023003 776.0 114.054604 111.0 147.595398 123.0 161.044693 275.0 227.125198 111.0 255.231293 238.0 256.235901 411.0 279.235413 555.0 309.2789 135.0 309.852295 111.0 461.0961 423.0 506.358398 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342470 PEPMASS=272.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 137.0434 Da; putative annotation: N/A; putative formula: C2H7N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342470 SCANS=20931 59.013802 14.0 65.013702 15.0 82.027901 33.0 92.023598 69.0 93.025002 131.0 93.028999 131.0 94.9804 18.0 134.017593 42.0 135.031097 999.0 136.0336 948.0 200.084595 26.0 272.056885 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342471 PEPMASS=567.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 404.1852 Da; putative annotation: N/A; putative formula: C23H24N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS858:FRAG_NEG_n:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342471 SCANS=20932 59.0131 120.0 59.0135 111.0 69.0336 142.0 69.034203 167.0 69.034698 137.0 71.012199 138.0 71.012802 346.0 71.013298 544.0 71.013901 562.0 71.014503 380.0 71.014999 135.0 73.762001 113.0 78.691803 110.0 78.692497 125.0 85.029297 114.0 90.526604 122.0 101.022301 155.0 101.023201 360.0 101.0242 537.0 101.025101 467.0 101.0261 270.0 119.973701 111.0 119.974899 139.0 119.976196 125.0 135.042694 165.0 135.044205 258.0 135.0457 278.0 135.047195 210.0 163.056 214.0 163.057999 523.0 163.059906 857.0 163.061905 999.0 163.063904 718.0 163.065903 392.0 191.245605 126.0 260.580109 118.0 260.584015 157.0 260.588013 145.0 283.105408 112.0 283.109894 357.0 283.11441 622.0 283.118988 771.0 283.123505 574.0 283.127991 320.0 330.241211 122.0 330.246887 140.0 330.252594 110.0 446.049988 127.0 446.058899 155.0 446.06781 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342472 PEPMASS=689.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 332.2385 Da; putative annotation: N/A; putative formula: C18H36O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:5753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342472 SCANS=20933 78.959396 13.0 152.997192 18.0 179.108704 19.0 227.145004 33.0 239.144806 31.0 271.135406 157.0 271.1716 16.0 277.219086 21.0 293.192902 12.0 295.207703 82.0 311.200104 12.0 313.219788 30.0 331.230194 18.0 339.197815 999.0 357.208099 152.0 375.221313 13.0 671.419312 22.0 689.441223 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342473 PEPMASS=757.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol (delta mass: 576.2434 Da; putative annotation: N/A; putative formula: C28H48O4S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096873_n:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342473 SCANS=20934 59.012299 591.0 71.012497 281.0 71.402702 132.0 72.885498 112.0 73.028397 213.0 82.782097 134.0 84.7276 142.0 85.397102 161.0 85.745102 145.0 89.023201 199.0 91.888603 137.0 99.043404 223.0 101.023003 388.0 117.452103 148.0 143.034103 144.0 163.060394 206.0 175.887695 142.0 205.071503 229.0 207.138901 537.0 251.129105 999.0 519.533997 174.0 572.799377 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342474 PEPMASS=180.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 29.9434 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048275TP36_3Lneg_P2b3_01_14341:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342474 SCANS=20935 57.975201 568.0 58.0476 133.0 59.3475 62.0 60.1255 43.0 62.878799 43.0 64.269302 47.0 68.548599 43.0 71.135399 43.0 75.208504 47.0 75.6511 43.0 76.6129 43.0 84.990898 251.0 96.140999 47.0 107.013199 194.0 107.452003 76.0 109.0075 331.0 112.985298 999.0 113.0019 156.0 113.2342 52.0 113.342201 123.0 115.313499 99.0 115.724998 85.0 116.498199 85.0 116.934402 388.0 125.042297 43.0 125.511002 85.0 129.394394 43.0 134.311401 43.0 136.066406 43.0 136.393005 104.0 136.406693 99.0 136.749405 62.0 136.8974 246.0 138.020203 208.0 140.438004 43.0 143.798294 43.0 150.029694 346.0 151.024704 322.0 171.706802 85.0 180.876801 237.0 181.048904 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342475 PEPMASS=264.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoetharine (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342475 SCANS=20936 103.056099 109.0 107.049301 56.0 122.030701 179.0 123.041901 149.0 125.867699 242.0 146.038101 260.0 147.046799 457.0 148.042496 197.0 149.048798 66.0 151.038696 199.0 164.073807 345.0 188.0746 148.0 191.116898 74.0 220.133804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342476 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01852 3,4-Dihydroxy-L-phenylalanine (delta mass: 117.0463 Da; putative annotation: N/A; putative formula: C3H8N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:12204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342476 SCANS=20937 91.018997 124.0 91.056503 159.0 107.049599 192.0 108.019897 222.0 123.045799 309.0 134.039902 236.0 135.045303 996.0 163.042496 95.0 210.069305 511.0 211.0737 391.0 224.083496 56.0 225.083893 28.0 225.0979 181.0 226.098694 999.0 226.108307 209.0 241.120193 231.0 241.133102 29.0 251.176804 118.0 313.228607 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342477 PEPMASS=589.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xanthosine - 40.0 eV (delta mass: 306.0559 Da; putative annotation: N/A; putative formula: C17H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P2_F1-F12_NEG:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342477 SCANS=20938 54.538101 46.0 57.3671 36.0 60.1647 40.0 63.41 40.0 74.164902 45.0 112.985497 239.0 120.032799 46.0 120.037598 53.0 123.788101 44.0 151.025406 999.0 173.518997 174.0 191.001602 38.0 192.192703 40.0 195.167007 42.0 195.899704 40.0 283.066803 402.0 369.2677 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342478 PEPMASS=651.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 458.2088 Da; putative annotation: N/A; putative formula: C21H34N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342478 SCANS=20939 52.961102 96.0 56.98 102.0 57.034401 111.0 59.013599 569.0 67.168602 114.0 71.013702 540.0 72.993103 147.0 85.0299 865.0 91.994698 176.0 113.025497 711.0 121.067101 999.0 137.793701 137.0 139.191498 127.0 145.062698 155.0 175.025696 234.0 177.949905 150.0 193.035904 456.0 283.706604 155.0 296.914093 114.0 308.446014 142.0 359.361115 128.0 369.2995 123.0 381.156311 234.0 420.146301 118.0 538.517822 133.0 545.325928 127.0 561.28772 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342479 PEPMASS=206.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 27.9054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342479 SCANS=20940 59.0135 415.0 71.013603 48.0 73.029198 999.0 85.029297 75.0 87.008797 45.0 89.0242 44.0 128.071304 46.0 130.087402 25.0 133.050598 49.0 161.045303 266.0 169.072296 23.0 187.005493 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342480 PEPMASS=484.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 102.0347 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342480 SCANS=20941 57.0308 400.0 58.035999 171.0 59.009998 200.0 87.010002 171.0 89.021896 400.0 95.016296 171.0 98.864098 171.0 101.022202 599.0 113.020599 599.0 119.0345 599.0 131.032303 171.0 139.038605 171.0 141.017593 200.0 154.0177 171.0 159.564301 171.0 160.058197 171.0 160.5439 171.0 161.048294 599.0 179.057007 999.0 202.080994 171.0 203.023102 171.0 214.960007 171.0 220.073303 200.0 228.967804 171.0 250.015594 171.0 263.086212 171.0 287.934906 171.0 290.032501 171.0 292.0513 171.0 346.035889 171.0 362.057098 171.0 382.1297 171.0 385.229309 171.0 400.890106 171.0 422.052399 171.0 478.925201 171.0 484.1586 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342481 PEPMASS=207.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 42.0091 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342481 SCANS=20942 41.007401 30.0 43.0168 90.0 44.505199 26.0 44.996899 60.0 49.997898 26.0 51.0187 26.0 55.015999 120.0 57.032501 60.0 58.837101 30.0 59.010799 999.0 59.7005 26.0 61.833401 26.0 61.9827 30.0 64.010597 30.0 65.000504 30.0 65.994598 26.0 67.013496 30.0 68.008797 26.0 69.029099 26.0 71.009399 120.0 73.027397 60.0 75.004204 150.0 83.0103 60.0 85.025002 120.0 85.995796 30.0 87.004898 30.0 89.024803 60.0 95.045403 26.0 99.012703 26.0 99.928001 30.0 101.018402 30.0 103.946297 30.0 111.007401 30.0 113.018402 26.0 116.005096 26.0 116.9972 30.0 119.053802 26.0 121.0 30.0 124.039597 26.0 133.026199 30.0 135.007904 30.0 143.048996 60.0 145.041 30.0 151.013397 26.0 162.007599 26.0 163.023407 30.0 170.979599 26.0 173.020004 26.0 178.084702 26.0 207.010498 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342482 PEPMASS=243.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342482 SCANS=20943 57.033901 562.0 59.013199 718.0 71.013397 286.0 71.0494 233.0 72.992302 75.0 73.029099 220.0 81.034103 73.0 83.050003 307.0 85.028702 263.0 87.008202 971.0 87.044296 121.0 95.050102 160.0 97.029198 151.0 97.065498 130.0 99.044701 553.0 109.065903 168.0 111.044701 204.0 115.039703 401.0 123.081802 72.0 127.076302 174.0 137.097794 999.0 139.076996 168.0 141.056595 72.0 145.050003 135.0 155.070496 140.0 165.092102 295.0 173.081604 116.0 183.101501 705.0 185.082199 78.0 199.098297 686.0 201.112106 185.0 209.0811 145.0 227.091705 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342483 PEPMASS=392.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 228.1118 Da; putative annotation: N/A; putative formula: C11H20N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:21:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342483 SCANS=20944 70.863701 87.0 78.501999 88.0 88.5812 97.0 112.111801 96.0 115.050301 82.0 130.086304 120.0 134.872101 100.0 138.055695 94.0 147.0448 149.0 154.097504 116.0 164.071198 999.0 172.108505 399.0 182.092606 108.0 184.193497 89.0 187.740799 96.0 196.109299 282.0 219.150101 160.0 228.569794 92.0 231.997101 104.0 242.7733 99.0 263.139801 98.0 276.171112 208.0 318.183807 124.0 348.157013 133.0 362.173615 455.0 374.172607 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342484 PEPMASS=306.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 77.977 Da; putative annotation: N/A; putative formula: CH2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_19:scan:7386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342484 SCANS=20945 78.957901 465.0 96.968498 49.0 156.935394 35.0 174.946106 71.0 198.946396 20.0 211.000793 305.0 216.957001 15.0 234.872299 15.0 252.957199 140.0 270.967896 999.0 288.978302 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342485 PEPMASS=238.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 59.87 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342485 SCANS=20946 59.012402 999.0 59.021198 21.0 71.012299 41.0 72.9916 23.0 74.0233 140.0 75.007301 119.0 83.0121 21.0 85.027802 19.0 87.007103 35.0 89.022797 72.0 91.020203 33.0 96.958397 37.0 97.027603 76.0 99.007004 174.0 103.918198 19.0 113.058998 28.0 117.0177 55.0 120.899498 40.0 125.022499 25.0 127.001602 28.0 141.015305 86.0 143.068893 18.0 151.074799 26.0 157.009995 78.0 157.048798 40.0 157.085297 226.0 157.121704 99.0 161.0439 82.0 165.051605 105.0 172.0961 20.0 177.090195 17.0 179.054199 760.0 181.895004 26.0 193.084 39.0 195.136795 27.0 196.976593 53.0 197.926697 20.0 208.929199 21.0 221.078995 100.0 223.026505 369.0 224.029205 23.0 238.107697 25.0 238.869003 125.0 238.927902 21.0 238.989502 24.0 239.058105 64.0 239.089294 235.0 239.127594 21.0 239.163895 29.0 239.199997 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342486 PEPMASS=472.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 291.1104 Da; putative annotation: N/A; putative formula: C15H17NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H5:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342486 SCANS=20947 50.098 181.0 50.725601 156.0 54.254101 165.0 59.0131 999.0 69.382202 185.0 71.013496 257.0 73.0289 405.0 89.024002 551.0 94.630798 266.0 101.0242 784.0 103.039497 242.0 108.369698 225.0 115.3479 244.0 143.033798 255.0 161.507706 206.0 163.061798 804.0 173.823395 230.0 275.711609 240.0 300.06311 218.0 404.390686 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342487 PEPMASS=396.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 190.0547 Da; putative annotation: N/A; putative formula: C11H11OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342487 SCANS=20948 71.012199 71.0 74.023102 17.0 74.9813 15.0 82.952499 155.0 84.949799 19.0 88.986298 23.0 94.674004 16.0 100.0019 16.0 107.034599 29.0 110.355797 16.0 114.054604 46.0 115.002098 135.0 116.070198 37.0 128.034607 19.0 130.0858 36.0 134.045807 999.0 152.229507 17.0 162.076904 99.0 182.039093 18.0 206.067596 458.0 206.174606 17.0 218.117599 21.0 230.139297 22.0 250.058197 42.0 280.104889 54.0 363.270386 19.0 396.115204 215.0 396.195587 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342488 PEPMASS=509.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 328.0494 Da; putative annotation: N/A; putative formula: C9H17N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342488 SCANS=20949 50.384998 113.0 52.501301 128.0 52.768799 122.0 59.012798 245.0 60.270199 109.0 71.013 357.0 101.024399 149.0 102.502197 135.0 108.4291 122.0 163.258194 142.0 173.883606 139.0 174.012894 143.0 181.071594 999.0 263.402802 132.0 307.036194 319.0 319.748901 161.0 328.277313 150.0 429.096405 213.0 449.102814 152.0 487.742706 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342489 PEPMASS=513.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 340.2006 Da; putative annotation: N/A; putative formula: C10H28N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:26:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342489 SCANS=20950 55.2822 72.0 79.880699 78.0 89.418701 69.0 95.845596 68.0 121.556999 81.0 121.951302 79.0 130.086594 999.0 162.130096 81.0 169.804901 84.0 173.071503 670.0 183.149094 90.0 227.140793 132.0 229.154495 81.0 282.219604 155.0 326.209503 651.0 331.443604 75.0 483.264496 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342490 PEPMASS=357.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_027:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342490 SCANS=20951 57.033401 582.0 59.0126 999.0 69.033302 302.0 71.012901 270.0 72.991699 725.0 73.028397 417.0 75.0075 324.0 83.048698 370.0 85.028099 426.0 87.007301 577.0 95.049004 283.0 97.028297 272.0 99.007896 246.0 99.043198 242.0 107.0485 195.0 109.0644 290.0 111.043999 356.0 111.079803 192.0 113.022697 311.0 121.064003 433.0 123.0438 263.0 123.080498 196.0 125.022697 192.0 125.059998 373.0 127.038696 289.0 135.079803 450.0 137.059402 518.0 137.094803 204.0 139.074402 187.0 146.434296 193.0 147.080093 317.0 149.058502 187.0 149.095703 252.0 151.036102 174.0 151.073898 331.0 161.094604 233.0 163.0784 315.0 163.111404 785.0 165.089905 289.0 177.090805 261.0 179.069199 212.0 179.1035 249.0 181.0867 252.0 189.090393 652.0 189.126007 247.0 193.050003 250.0 207.101593 462.0 238.026505 188.0 251.086899 266.0 295.109589 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342491 PEPMASS=299.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 106.0421 Da; putative annotation: 3-Methoxyphenol_HCD70_170919; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342491 SCANS=20952 71.012901 121.0 71.013397 161.0 71.014 126.0 71.014603 73.0 72.992599 75.0 75.007599 90.0 75.008202 142.0 75.008797 136.0 75.009499 83.0 85.027603 88.0 85.028397 174.0 85.029099 258.0 85.0298 236.0 85.030602 147.0 87.008301 106.0 87.009102 104.0 95.012901 71.0 95.013802 96.0 95.014702 75.0 99.008102 86.0 99.009003 94.0 108.018501 115.0 108.0196 269.0 108.020599 437.0 108.021698 499.0 108.022797 355.0 108.023804 195.0 113.021698 122.0 113.022797 248.0 113.024002 378.0 113.025101 363.0 113.026199 229.0 113.027397 106.0 122.036301 83.0 122.037598 98.0 123.040901 99.0 123.042198 362.0 123.043503 689.0 123.0448 999.0 123.046097 886.0 123.047401 543.0 123.048698 229.0 126.029999 82.0 126.031303 88.0 165.037201 177.0 165.0392 330.0 165.041199 464.0 165.043198 392.0 165.045197 236.0 165.047195 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342492 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 72.0217 Da; putative annotation: (S)-LACTATE; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342492 SCANS=20953 59.012798 310.0 71.012703 264.0 71.336098 140.0 89.023201 999.0 94.568802 119.0 101.023499 253.0 113.023003 256.0 128.034195 543.0 131.034302 221.0 143.034302 138.0 209.7043 128.0 220.451797 255.0 225.639404 128.0 306.19931 154.0 369.174103 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342493 PEPMASS=507.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 314.1524 Da; putative annotation: SPECTINOMYCIN; putative formula: C14H22N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342493 SCANS=20954 57.033501 350.0 59.012798 577.0 71.012604 370.0 72.992104 811.0 73.028503 999.0 75.007698 593.0 81.033501 187.0 83.012604 211.0 83.049202 184.0 85.028397 218.0 87.007698 638.0 95.049202 354.0 97.028297 375.0 99.007401 214.0 99.044098 237.0 101.0233 283.0 107.049301 269.0 111.007599 200.0 111.043999 375.0 113.023598 278.0 115.0392 246.0 116.9272 333.0 121.064796 198.0 123.044197 391.0 125.023399 285.0 125.060204 216.0 127.038803 220.0 135.044403 208.0 135.080795 237.0 137.060104 226.0 139.039505 242.0 139.075607 206.0 149.060196 193.0 151.075195 233.0 153.054703 199.0 159.080994 184.0 163.075394 238.0 165.055206 234.0 175.075897 294.0 187.0755 205.0 201.092102 195.0 205.0867 210.0 225.905197 231.0 229.085907 184.0 231.101898 243.0 271.098785 216.0 287.128296 198.0 313.145111 245.0 433.158386 194.0 477.151886 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342494 PEPMASS=307.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ163_neg_1:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342494 SCANS=20955 53.079102 177.0 53.7658 179.0 54.432201 191.0 71.375198 207.0 112.039001 231.0 136.0755 342.0 138.055801 255.0 219.113098 317.0 225.180695 552.0 263.102692 784.0 263.135895 364.0 307.092194 999.0 307.127991 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342495 PEPMASS=373.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 114.0431 Da; putative annotation: N/A; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342495 SCANS=20956 52.034401 13.0 57.327801 12.0 62.798199 12.0 70.781403 12.0 91.150497 13.0 92.065498 12.0 96.009102 18.0 103.270401 11.0 104.898804 12.0 113.035797 62.0 114.019501 17.0 121.269402 12.0 127.051003 31.0 128.025497 23.0 128.035294 742.0 130.087204 199.0 131.046204 95.0 145.061996 33.0 185.968201 13.0 195.633301 15.0 197.129303 160.0 225.050598 15.0 241.119293 999.0 242.0784 104.0 259.130615 40.0 294.146606 21.0 305.15979 22.0 311.173798 21.0 338.136505 53.0 355.162292 102.0 356.14621 30.0 373.172485 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342496 PEPMASS=565.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 340.1462 Da; putative annotation: N/A; putative formula: C24H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342496 SCANS=20957 50.248402 61.0 51.057899 63.0 57.3102 73.0 59.013199 268.0 60.359299 53.0 68.736198 54.0 69.113998 53.0 70.664001 57.0 71.013397 219.0 73.065399 67.0 83.049896 469.0 89.024101 274.0 93.112297 67.0 101.0243 84.0 103.796097 70.0 107.711098 63.0 112.985802 91.0 113.024498 108.0 117.062698 61.0 117.1558 68.0 129.917496 58.0 133.1707 71.0 153.416702 64.0 156.943802 81.0 171.260193 69.0 189.092606 192.0 193.5 64.0 195.455704 75.0 212.934296 69.0 213.055496 129.0 225.055695 733.0 226.060303 115.0 283.467804 89.0 309.113403 530.0 310.117188 127.0 316.474213 84.0 354.968994 73.0 414.782104 78.0 415.154785 999.0 416.158813 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342497 PEPMASS=247.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 68.0075 Da; putative annotation: N/A; putative formula: C4H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342497 SCANS=20958 59.013401 202.0 68.995796 654.0 71.015099 147.0 71.023399 295.0 73.0317 224.0 78.918999 583.0 85.026398 242.0 87.012901 326.0 101.022697 264.0 113.024002 558.0 115.021103 750.0 127.021103 197.0 157.031006 493.0 161.037598 999.0 162.054993 111.0 199.042603 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342498 PEPMASS=778.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 275.1394 Da; putative annotation: N/A; putative formula: C13H27NO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342498 SCANS=20959 59.0126 319.0 59.2659 210.0 67.984497 202.0 71.012802 676.0 73.028297 547.0 78.646599 240.0 79.015404 226.0 85.028397 325.0 86.412598 240.0 89.0233 480.0 101.0233 298.0 113.0233 384.0 117.017998 515.0 128.034393 499.0 131.033905 282.0 152.106995 999.0 170.117905 673.0 176.690399 284.0 179.056793 222.0 183.470505 251.0 214.107697 708.0 221.715897 293.0 256.12149 225.0 274.1297 545.0 288.712494 225.0 343.815491 268.0 473.226715 298.0 577.750122 241.0 649.200073 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342499 PEPMASS=393.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060"" (delta mass: 196.0007 Da; putative annotation: N/A; putative formula: C8H4O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:8029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342499 SCANS=20960 52.840698 47.0 59.0131 75.0 65.0867 46.0 69.147202 56.0 76.443398 53.0 78.4813 58.0 85.029198 66.0 85.065498 73.0 91.911697 61.0 91.914299 133.0 101.024498 78.0 108.045303 91.0 112.791702 55.0 121.029198 66.0 123.008904 123.0 125.0243 134.0 130.558701 56.0 146.938599 116.0 150.032303 249.0 152.0354 159.0 153.055603 141.0 156.066101 53.0 164.048004 60.0 165.055603 999.0 166.058594 57.0 168.096802 56.0 169.013901 306.0 180.042297 62.0 182.022003 253.0 190.928406 68.0 192.605698 61.0 195.066406 277.0 197.045303 539.0 247.023804 63.0 249.0392 72.0 273.005096 61.0 274.01181 420.0 275.01889 113.0 276.891815 58.0 284.724609 62.0 300.999298 79.0 305.030212 93.0 306.035889 80.0 330.611603 76.0 333.025391 90.0 361.020294 163.0 365.051208 389.0 366.054108 86.0 393.046112 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342500 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 250.1207 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342500 SCANS=20961 57.033501 311.0 59.012901 594.0 69.033401 221.0 71.012802 372.0 72.992203 999.0 73.028603 756.0 75.007698 370.0 83.012703 276.0 83.049301 198.0 85.028397 383.0 87.007896 588.0 95.049301 230.0 97.028397 451.0 99.0075 300.0 99.0439 358.0 101.023201 374.0 107.049004 207.0 109.028397 203.0 111.007896 260.0 111.0439 412.0 113.023598 320.0 113.059601 216.0 123.044197 393.0 125.023697 389.0 125.059898 294.0 127.039597 276.0 135.044403 212.0 137.059799 374.0 139.039703 315.0 149.060104 241.0 151.039093 271.0 153.054596 281.0 161.060394 225.0 163.075394 307.0 165.055099 216.0 169.050293 231.0 175.075699 363.0 177.091705 266.0 181.049698 201.0 189.054504 213.0 189.0923 222.0 191.070694 285.0 203.071106 237.0 219.102402 251.0 220.061996 736.0 221.082108 212.0 235.096893 206.0 249.113495 215.0 407.131805 208.0 443.151215 849.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342501 PEPMASS=533.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 368.095 Da; putative annotation: N/A; putative formula: C26H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_2:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342501 SCANS=20962 57.033298 74.0 59.012501 45.0 71.012604 21.0 75.007401 13.0 83.012604 16.0 85.028198 51.0 89.023201 31.0 99.0075 33.0 101.023102 37.0 111.0075 41.0 112.039101 41.0 119.033798 11.0 129.018097 330.0 130.021698 12.0 147.028793 999.0 148.032394 23.0 191.018906 461.0 192.023102 15.0 192.032593 12.0 341.108795 108.0 342.112091 11.0 420.574707 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342502 PEPMASS=435.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 132.0384 Da; putative annotation: N/A; putative formula: CH4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342502 SCANS=20963 96.008904 139.0 128.035202 999.0 155.043304 201.0 182.045593 273.0 223.074997 272.0 267.067993 66.0 285.068512 307.0 285.083496 102.0 303.075592 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342503 PEPMASS=383.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 206.1311 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_106:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342503 SCANS=20964 57.033501 720.0 59.0126 999.0 71.049004 363.0 72.408203 153.0 72.991798 572.0 73.028198 672.0 83.049004 250.0 85.028397 368.0 85.064499 192.0 87.007301 868.0 87.043297 386.0 95.049004 162.0 96.958801 307.0 97.028099 317.0 97.064598 295.0 99.043602 192.0 109.063797 289.0 111.0438 324.0 111.079903 311.0 113.024002 268.0 113.059303 217.0 115.038399 262.0 121.0662 192.0 123.080597 281.0 125.058998 346.0 127.038101 166.0 127.074402 209.0 129.054199 145.0 135.079895 258.0 137.059692 280.0 137.094604 167.0 139.038696 181.0 139.075302 304.0 147.0802 190.0 149.096405 240.0 153.052902 149.0 153.090607 274.0 163.110703 162.0 165.0896 217.0 167.108093 188.0 177.126099 200.0 179.106003 164.0 191.140503 192.0 205.122299 226.0 219.136398 206.0 233.192795 296.0 277.179993 255.0 295.187714 197.0 321.168701 169.0 383.160797 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342504 PEPMASS=590.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 370.2539 Da; putative annotation: N/A; putative formula: C23H35N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:7081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342504 SCANS=20965 55.586399 15.0 55.6605 12.0 59.013699 160.0 65.592499 43.0 65.595596 14.0 66.882202 13.0 66.885696 13.0 70.875504 15.0 71.013603 17.0 79.957298 172.0 81.050697 13.0 83.013603 31.0 89.024399 127.0 96.960098 70.0 100.040398 331.0 101.0177 15.0 101.024399 348.0 103.869797 18.0 119.026398 30.0 119.034897 767.0 131.202606 15.0 142.050903 77.0 160.060699 41.0 164.910995 17.0 220.081894 46.0 239.085007 103.0 279.614685 153.0 280.115997 29.0 288.619812 83.0 289.121307 21.0 295.110596 24.0 369.2435 298.0 492.277313 20.0 510.245911 110.0 590.313416 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342505 PEPMASS=711.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 208.0537 Da; putative annotation: N/A; putative formula: N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_52:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342505 SCANS=20966 161.043503 999.0 161.045593 589.0 179.056396 642.0 185.046005 686.0 221.062897 401.0 221.062897 526.0 221.062897 567.0 221.065308 608.0 263.067505 476.0 263.077789 977.0 264.081207 561.0 281.076813 470.0 281.082092 366.0 281.090088 542.0 318.087402 727.0 323.088409 476.0 341.104614 388.0 365.10791 501.0 383.111694 373.0 383.111694 448.0 383.114807 401.0 383.114807 557.0 383.117889 608.0 383.121002 385.0 383.121002 698.0 383.121002 943.0 383.127197 927.0 425.106598 551.0 425.129486 448.0 425.129486 470.0 425.129486 542.0 503.160614 517.0 503.160614 639.0 545.153687 401.0 545.161072 589.0 545.164795 435.0 545.164795 510.0 545.168518 385.0 545.168518 595.0 545.168518 727.0 545.172302 442.0 545.176025 470.0 545.179688 589.0 546.16687 611.0 546.177979 579.0 587.14209 542.0 587.184387 373.0 587.184387 395.0 587.188293 874.0 588.185791 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342506 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetamide CollisionEnergy:102040 (delta mass: 82.1613 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_OHSU057_L_128_NEG_19Mar17_Lola-WCSH7906:scan:3742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342506 SCANS=20967 130.059692 41.0 139.536194 209.0 157.173294 162.0 173.077499 999.0 210.276199 132.0 211.308105 285.0 237.094894 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342507 PEPMASS=501.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 326.131 Da; putative annotation: N/A; putative formula: C16H26N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T8_neg_1:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342507 SCANS=20968 53.0266 110.0 59.012901 378.0 65.760902 103.0 72.992401 133.0 75.007896 482.0 78.917999 113.0 79.956398 120.0 80.916 178.0 80.964302 129.0 84.044502 151.0 85.028603 505.0 87.008102 191.0 89.878304 129.0 95.013 129.0 96.959396 210.0 99.007301 119.0 113.023499 584.0 116.927399 109.0 126.904099 261.0 133.328094 116.0 137.061295 164.0 224.914703 143.0 325.122314 999.0 433.378815 128.0 497.717987 126.0 501.152588 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342508 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 126.0684 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342508 SCANS=20969 56.569901 61.0 57.0331 69.0 58.986 64.0 59.0126 501.0 61.987 667.0 71.012398 323.0 72.007698 206.0 75.007202 108.0 75.191803 68.0 76.169296 62.0 85.028099 423.0 87.007103 109.0 89.023102 95.0 94.674896 67.0 95.012199 104.0 98.023499 103.0 99.007401 181.0 113.022903 404.0 117.018097 105.0 125.059502 559.0 129.018005 91.0 144.029007 999.0 201.511505 86.0 229.007797 142.0 285.568115 76.0 301.094208 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342509 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 84.0199 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342509 SCANS=20970 79.956596 120.0 80.966103 74.0 82.0289 159.0 91.054604 56.0 95.024399 57.0 100.038597 12.0 103.0569 48.0 108.044899 128.0 118.065498 57.0 131.040894 94.0 138.018799 55.0 147.044998 334.0 164.072205 999.0 166.0495 91.0 168.063095 46.0 186.0905 48.0 190.050903 161.0 208.034393 68.0 237.919098 54.0 238.357498 72.0 238.565506 72.0 238.709595 54.0 239.113007 54.0 240.5242 36.0 240.768005 18.0 240.779999 55.0 240.9814 73.0 241.186203 18.0 241.198105 55.0 241.444397 55.0 241.605804 55.0 242.678894 36.0 242.929199 18.0 247.996994 37.0 248.016907 74.0 248.091797 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342510 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 134.0211 Da; putative annotation: N/A; putative formula: C4H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Final:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342510 SCANS=20971 52.782398 62.0 53.056099 63.0 53.394001 59.0 53.888199 60.0 56.437199 69.0 59.013302 241.0 62.942101 73.0 64.531898 64.0 64.717201 73.0 71.013397 135.0 72.968803 75.0 72.992599 95.0 74.990501 109.0 75.008301 166.0 78.958702 78.0 83.013397 98.0 85.029099 83.0 87.0084 91.0 87.554001 72.0 88.987801 73.0 89.0242 108.0 90.8237 69.0 96.959999 132.0 96.969398 143.0 98.936996 87.0 99.008598 111.0 101.024498 101.0 113.024399 346.0 115.003899 294.0 125.905998 73.0 127.040199 131.0 133.014206 999.0 171.030106 256.0 173.045502 84.0 193.907196 89.0 206.860001 79.0 267.072113 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342511 PEPMASS=488.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F1:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342511 SCANS=20972 58.127399 137.0 59.013302 205.0 71.013496 220.0 73.029198 245.0 81.997902 161.0 85.029198 247.0 89.0243 298.0 99.008797 208.0 101.0242 315.0 105.090401 199.0 113.024597 262.0 120.559799 157.0 125.097298 195.0 161.046494 211.0 187.098099 260.0 225.110992 181.0 228.714996 190.0 244.127594 198.0 269.032806 181.0 313.166901 335.0 445.205994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342512 PEPMASS=587.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 408.1266 Da; putative annotation: N/A; putative formula: C14H12N14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_10_HILICneg:scan:14264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342512 SCANS=20973 59.014 649.0 69.1689 214.0 71.014099 503.0 73.029701 502.0 89.0242 422.0 101.024597 653.0 134.147202 211.0 141.008896 229.0 161.046402 999.0 162.049805 347.0 179.057007 441.0 180.059097 264.0 205.529907 205.0 221.066696 460.0 222.070206 243.0 383.121094 358.0 384.122192 762.0 412.988708 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342513 PEPMASS=327.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 178.136 Da; putative annotation: N/A; putative formula: C12H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342513 SCANS=20974 44.996601 65.0 59.009399 136.0 71.008003 72.0 85.023598 57.0 87.003403 40.0 89.019402 156.0 93.029602 43.0 105.065399 12.0 106.037201 14.0 113.019897 72.0 117.013901 10.0 119.047699 28.0 125.060699 10.0 132.053894 17.0 145.063202 50.0 149.054596 332.0 171.103104 31.0 183.133606 35.0 185.116898 19.0 195.140701 14.0 197.114807 17.0 198.065002 15.0 201.104797 28.0 209.117294 18.0 210.067505 18.0 223.077393 10.0 237.081604 41.0 239.106995 999.0 265.088104 22.0 283.089996 163.0 291.201202 28.0 309.201599 28.0 327.083099 43.0 327.212708 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342514 PEPMASS=387.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 74.0418 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-58_NEG:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342514 SCANS=20975 109.155998 104.0 122.163803 102.0 122.539001 105.0 142.067902 104.0 149.038696 108.0 159.972794 116.0 165.077896 254.0 221.104202 111.0 239.113205 735.0 267.65451 99.0 287.344788 102.0 295.138489 399.0 297.557587 169.0 313.150604 999.0 318.818207 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342515 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060100:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342515 SCANS=20976 77.610603 21.0 82.125603 21.0 90.442802 21.0 91.053703 20.0 91.491203 21.0 97.892899 24.0 101.609497 23.0 104.019798 21.0 109.029602 79.0 111.008904 153.0 111.430298 22.0 125.024399 134.0 131.440399 51.0 131.451401 31.0 131.463699 29.0 131.468002 21.0 131.473007 32.0 131.478607 63.0 131.487793 42.0 131.492294 55.0 131.499207 70.0 131.508896 42.0 131.513306 65.0 131.526901 30.0 131.533798 56.0 131.556 26.0 133.030106 26.0 135.045197 76.0 153.848495 21.0 158.410797 22.0 176.5896 23.0 177.019302 459.0 178.026993 340.0 179.034897 581.0 191.035004 995.0 192.038406 28.0 203.766205 24.0 215.070694 28.0 216.043396 47.0 217.050903 100.0 231.066696 27.0 233.045395 125.0 235.060699 38.0 241.050003 93.0 257.044495 41.0 259.061096 999.0 260.064392 51.0 261.0401 57.0 275.055115 40.0 285.040405 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342516 PEPMASS=277.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 118.0989 Da; putative annotation: N/A; putative formula: C2H10N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2041_neg:scan:6927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342516 SCANS=20977 50.958801 20.0 59.662899 17.0 82.746101 22.0 91.084 19.0 92.886703 18.0 93.303703 24.0 99.925499 22.0 131.050095 448.0 147.044998 229.0 149.054504 36.0 149.060699 389.0 150.583801 21.0 159.045105 337.0 160.191101 20.0 177.055695 138.0 190.797394 20.0 197.096695 26.0 231.138702 87.0 233.154297 108.0 233.190903 25.0 239.764297 21.0 249.149704 48.0 259.133087 35.0 277.108002 31.0 277.144012 999.0 277.181 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342517 PEPMASS=675.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 464.1844 Da; putative annotation: N/A; putative formula: C28H32O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342517 SCANS=20978 225.017197 216.0 265.120514 216.0 269.101288 216.0 325.1297 216.0 337.126312 216.0 339.109589 216.0 353.15921 216.0 367.095093 216.0 381.149292 333.0 397.163605 216.0 405.119812 216.0 411.153687 216.0 417.127991 216.0 481.195496 216.0 501.170288 216.0 629.221924 216.0 629.229614 216.0 629.25769 216.0 629.267883 216.0 629.278198 216.0 631.202026 216.0 631.217407 450.0 631.237915 216.0 631.245605 333.0 631.24823 333.0 631.271179 333.0 639.135681 216.0 675.149414 333.0 675.157288 333.0 675.162598 333.0 675.165283 333.0 675.173218 549.0 675.178528 666.0 675.186523 450.0 675.191772 450.0 675.194519 450.0 675.197083 450.0 675.199707 450.0 675.202393 450.0 675.207703 549.0 675.218323 450.0 675.228882 783.0 675.234192 999.0 675.242188 882.0 675.252686 549.0 675.260681 666.0 675.266113 450.0 675.279297 666.0 675.28717 450.0 675.300476 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342518 PEPMASS=877.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 618.5272 Da; putative annotation: N/A; putative formula: C37H70N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_6_NEG_C18:scan:11941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342518 SCANS=20979 63.481499 13.0 65.496902 17.0 78.959198 395.0 84.275299 20.0 96.969902 103.0 109.919296 15.0 113.098602 14.0 134.986404 17.0 152.996399 269.0 171.103302 189.0 178.2836 48.0 195.139603 102.0 223.001999 137.0 240.992004 14.0 241.013 704.0 259.023895 74.0 277.218689 290.0 279.234711 19.0 283.229187 36.0 283.265411 999.0 283.30249 15.0 295.19101 35.0 295.229187 741.0 297.039398 62.0 327.247192 16.0 419.258698 110.0 431.21991 30.0 539.420776 16.0 551.461121 16.0 581.309021 42.0 593.275513 14.0 707.062012 18.0 877.543579 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342519 PEPMASS=181.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 44.9197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060056:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342519 SCANS=20980 55.444901 15.0 56.0858 13.0 57.3522 13.0 58.441002 15.0 58.4426 30.0 58.446999 21.0 58.452599 31.0 58.456001 23.0 58.458401 21.0 58.4636 13.0 58.471401 23.0 58.484299 13.0 61.9706 30.0 62.257801 13.0 71.550003 13.0 74.024803 102.0 76.295197 14.0 77.177399 14.0 84.378403 14.0 86.826698 13.0 94.308998 13.0 94.829498 14.0 101.891602 14.0 105.960197 38.0 109.6381 14.0 120.412201 14.0 121.029404 352.0 122.032799 66.0 122.429298 13.0 131.449997 15.0 131.467407 19.0 131.4785 28.0 131.489395 33.0 131.500107 29.0 131.507401 43.0 131.512207 32.0 131.527206 44.0 131.533203 17.0 131.561096 14.0 135.056305 161.0 136.059692 18.0 137.060394 48.0 137.071899 288.0 138.074997 43.0 157.227997 15.0 163.039902 36.0 166.027496 29.0 166.046097 47.0 166.998306 18.0 181.991501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342520 PEPMASS=281.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 68.0513 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:9311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342520 SCANS=20981 57.0331 11.0 79.956001 12.0 86.984901 19.0 96.958801 11.0 213.129196 688.0 217.159698 13.0 219.175095 231.0 237.185898 160.0 263.165588 160.0 280.983185 45.0 281.117401 107.0 281.175812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342521 PEPMASS=315.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 86.0113 Da; putative annotation: N/A; putative formula: C2H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_80:scan:25466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342521 SCANS=20982 167.037994 157.0 172.019196 999.0 199.025894 393.0 229.032593 694.0 271.0354 281.0 271.048492 231.0 271.051086 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342522 PEPMASS=463.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 270.1828 Da; putative annotation: N/A; putative formula: C15H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342522 SCANS=20983 50.879299 97.0 59.014 999.0 59.483101 104.0 62.4506 94.0 68.995796 380.0 71.013802 219.0 71.267502 103.0 73.029503 419.0 85.029999 158.0 91.4589 497.0 100.933197 158.0 101.024597 161.0 103.916298 135.0 112.985901 201.0 130.616104 135.0 139.113297 137.0 183.102798 424.0 192.420303 161.0 255.160904 512.0 269.175812 267.0 271.05249 145.0 463.218506 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342523 PEPMASS=248.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 37.8781 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D7:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342523 SCANS=20984 58.883202 23.0 59.013699 92.0 71.013702 83.0 71.055 21.0 71.095497 18.0 73.029503 38.0 75.329597 20.0 78.959198 154.0 89.024399 33.0 92.927902 999.0 94.924896 28.0 96.922096 35.0 96.969498 252.0 98.643303 21.0 101.0243 110.0 112.985603 594.0 164.957397 26.0 164.988602 25.0 174.997498 48.0 190.926407 45.0 193.072403 24.0 211.082397 688.0 213.087402 25.0 233.992096 90.0 248.884399 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342524 PEPMASS=998.747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 819.6905 Da; putative annotation: N/A; putative formula: C57H89NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:6623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342524 SCANS=20985 89.023399 952.0 94.312103 144.0 100.932297 167.0 101.023697 999.0 113.023201 664.0 115.9198 189.0 119.033798 285.0 131.032898 206.0 131.466003 163.0 143.033401 245.0 161.044907 211.0 174.954407 203.0 263.237701 177.0 305.046112 544.0 416.292114 177.0 454.343597 172.0 532.154907 175.0 582.96991 187.0 674.641418 296.0 709.70282 177.0 741.621704 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342525 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 318.1464 Da; putative annotation: N/A; putative formula: C18H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342525 SCANS=20986 59.0126 240.0 71.012604 348.0 72.991798 689.0 73.028297 999.0 75.007599 279.0 78.917702 187.0 79.9562 469.0 80.963898 567.0 83.049103 186.0 85.028297 298.0 87.007401 531.0 87.043999 199.0 93.033203 201.0 95.048897 235.0 96.958801 352.0 97.028297 190.0 99.007599 312.0 99.043999 208.0 101.0233 340.0 107.049301 205.0 111.007698 213.0 111.043999 340.0 113.023201 260.0 121.064796 176.0 123.043999 176.0 125.059799 228.0 137.059906 252.0 139.039093 318.0 139.076004 172.0 149.060196 222.0 153.054596 249.0 155.0336 187.0 155.070694 177.0 163.076096 173.0 177.091003 189.0 179.070404 179.0 183.065308 179.0 189.091904 184.0 221.084 442.0 221.102203 751.0 221.115906 379.0 221.126205 381.0 221.136307 253.0 269.104309 188.0 271.097595 180.0 312.281189 182.0 317.138885 234.0 511.142303 262.0 511.181305 676.0 511.219604 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342526 PEPMASS=1046.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 848.3665 Da; putative annotation: N/A; putative formula: C36H52N10O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:50:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342526 SCANS=20987 82.030197 420.0 108.0467 999.0 112.041603 254.0 116.051804 484.0 136.040298 944.0 144.333099 121.0 155.081696 151.0 157.076508 185.0 169.221405 129.0 181.096298 244.0 199.482193 124.0 203.081406 253.0 217.719406 115.0 245.333298 143.0 270.888306 141.0 300.558014 122.0 435.180908 460.0 545.877075 115.0 604.183472 139.0 629.535217 141.0 847.354614 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342527 PEPMASS=645.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 448.1579 Da; putative annotation: N/A; putative formula: C19H28O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run522:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342527 SCANS=20988 137.024597 12.0 138.032394 63.0 153.055801 110.0 182.022095 101.0 197.045593 991.0 202.078796 98.0 202.101105 10.0 295.022614 18.0 309.0383 17.0 311.053894 21.0 341.088013 10.0 359.098389 999.0 447.069702 23.0 599.116821 127.0 645.203308 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342528 PEPMASS=657.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 460.1626 Da; putative annotation: N/A; putative formula: C28H29O2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098463_n:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342528 SCANS=20989 59.009701 11.0 59.012402 164.0 61.9869 19.0 71.012299 24.0 85.028099 13.0 89.022797 15.0 96.958702 54.0 101.022797 24.0 111.007103 14.0 113.023201 18.0 121.028297 74.0 137.023102 11.0 138.031006 45.0 138.969498 17.0 139.038498 12.0 147.080093 11.0 149.059204 15.0 153.042297 16.0 153.054703 303.0 168.005295 12.0 182.021301 80.0 183.029404 82.0 197.044998 999.0 225.041107 20.0 239.056702 42.0 315.161194 99.0 477.145813 16.0 477.209595 18.0 597.183411 19.0 657.262207 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342529 PEPMASS=355.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 185.9989 Da; putative annotation: N/A; putative formula: C7H6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342529 SCANS=20990 59.012402 40.0 71.012497 27.0 75.007301 23.0 79.955902 192.0 80.963799 116.0 82.178703 10.0 85.028099 58.0 87.007401 14.0 89.022797 12.0 89.623398 11.0 99.007004 21.0 108.020302 39.0 109.028099 14.0 113.022903 34.0 123.043701 177.0 124.015198 62.0 150.989899 11.0 151.038895 999.0 164.0345 12.0 164.046707 66.0 179.070496 163.0 225.570908 12.0 243.029404 25.0 258.053314 39.0 273.077087 199.0 275.092712 364.0 275.122009 11.0 336.596588 14.0 355.048615 286.0 355.094086 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342530 PEPMASS=355.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 186.0531 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342530 SCANS=20991 59.012299 22.0 71.012604 13.0 75.007301 15.0 79.955803 172.0 80.963699 130.0 85.027802 41.0 108.020599 48.0 109.028 18.0 113.023102 23.0 123.0438 182.0 124.015503 52.0 151.038895 999.0 161.060394 12.0 164.0466 52.0 179.070404 83.0 227.578995 10.0 230.996704 18.0 243.029007 30.0 245.080902 14.0 258.053711 41.0 273.077209 183.0 275.093109 329.0 275.12381 15.0 355.003906 13.0 355.048706 350.0 355.093903 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342531 PEPMASS=633.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 440.0953 Da; putative annotation: N/A; putative formula: C19H20O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342531 SCANS=20992 50.9692 15.0 52.819599 14.0 53.429798 14.0 54.0765 13.0 57.552601 16.0 72.991501 21.0 73.228798 15.0 74.699203 17.0 75.160698 23.0 87.243797 17.0 91.797096 63.0 96.958603 53.0 102.168198 19.0 102.313499 18.0 109.028099 42.0 110.974297 19.0 121.028 21.0 121.775101 24.0 123.0438 27.0 133.028198 58.0 134.036194 27.0 135.044006 406.0 136.046997 26.0 137.022705 34.0 153.327805 20.0 161.023193 154.0 162.026093 21.0 173.958496 17.0 175.039398 20.0 177.018799 26.0 179.033997 481.0 180.037506 38.0 181.873795 19.0 193.031799 39.0 193.049698 999.0 194.054398 30.0 197.0457 17.0 237.205002 20.0 277.709686 17.0 294.756805 19.0 300.198792 17.0 339.052002 18.0 362.333191 20.0 373.092896 54.0 408.570404 24.0 588.198486 22.0 588.872681 22.0 589.710693 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342532 PEPMASS=609.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 384.2503 Da; putative annotation: N/A; putative formula: C25H38O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342532 SCANS=20993 71.012299 168.0 72.9916 29.0 75.007103 369.0 82.065598 28.0 83.012199 42.0 83.048599 47.0 85.027901 419.0 85.064201 62.0 87.007004 235.0 87.043098 52.0 88.986504 45.0 95.0485 41.0 96.007797 31.0 97.027901 29.0 101.022903 56.0 109.0644 46.0 111.007401 203.0 111.0439 51.0 113.022903 95.0 113.059196 33.0 115.038597 36.0 115.431 26.0 121.064903 35.0 123.080902 31.0 125.059998 42.0 125.095802 53.0 126.903503 46.0 127.037804 28.0 128.033997 68.0 129.017899 379.0 137.059692 34.0 139.038803 59.0 139.075302 56.0 153.0186 43.0 165.091003 101.0 167.036697 46.0 171.101196 41.0 179.142395 38.0 183.101395 48.0 201.112 241.0 305.516815 28.0 308.193909 30.0 353.233185 482.0 365.232788 70.0 383.244293 547.0 395.241913 30.0 444.64389 29.0 544.73938 30.0 591.304016 284.0 609.312988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342533 PEPMASS=359.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 195.1357 Da; putative annotation: N/A; putative formula: C6H13N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342533 SCANS=20994 75.006798 11.0 85.027397 13.0 93.069397 16.0 95.035797 13.0 105.017403 13.0 118.065102 14.0 120.079903 13.0 121.051697 29.0 122.0597 39.0 124.075302 62.0 125.095596 19.0 134.059692 16.0 136.074905 11.0 138.054092 10.0 146.059799 217.0 148.0755 96.0 150.091095 139.0 162.054901 20.0 171.1017 19.0 183.137497 12.0 185.117294 62.0 201.112305 23.0 207.137695 16.0 209.117401 81.0 211.132904 14.0 215.118195 135.0 227.081497 25.0 228.139603 22.0 241.098007 49.0 243.113495 373.0 243.149506 71.0 254.984695 17.0 255.113403 22.0 263.165009 29.0 269.129395 27.0 271.145294 168.0 279.196411 13.0 287.140015 112.0 297.124115 27.0 297.208588 14.0 315.135193 999.0 341.113495 11.0 341.19809 10.0 359.125214 185.0 359.207214 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342534 PEPMASS=411.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 43.9792 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_56:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342534 SCANS=20995 57.034302 713.0 59.013401 999.0 71.013496 451.0 72.992798 765.0 73.029297 361.0 75.008698 331.0 83.050102 243.0 85.029099 622.0 86.024696 295.0 87.008499 734.0 95.050201 301.0 96.959999 249.0 97.029404 532.0 99.008904 291.0 101.023903 323.0 109.065697 359.0 111.008598 282.0 111.044998 319.0 112.040497 388.0 112.985199 294.0 113.024399 446.0 119.085297 276.0 121.065903 319.0 122.061096 236.0 123.045097 531.0 123.081703 251.0 125.024002 398.0 133.065598 232.0 135.044205 323.0 135.082199 288.0 137.060394 276.0 147.081604 311.0 149.096497 270.0 153.055496 227.0 155.498398 227.0 163.076004 488.0 163.113098 252.0 173.096603 735.0 175.075104 302.0 175.1129 312.0 177.091995 278.0 187.113205 283.0 189.091705 522.0 189.128098 320.0 191.107407 299.0 199.1138 369.0 217.086594 413.0 217.124405 667.0 233.119507 320.0 367.108887 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342535 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 300.1211 Da; putative annotation: N/A; putative formula: C14H20O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342535 SCANS=20996 58.564899 14.0 59.012299 70.0 59.192799 14.0 60.922199 15.0 67.748901 17.0 69.809402 16.0 71.012199 51.0 73.027802 26.0 79.968597 17.0 85.027901 38.0 85.179802 16.0 87.007103 21.0 87.043297 17.0 87.4767 15.0 89.023003 47.0 94.349098 15.0 97.027397 15.0 101.022903 53.0 108.020599 19.0 109.027901 17.0 113.023003 22.0 119.264999 17.0 123.006798 21.0 123.043297 19.0 125.023102 30.0 137.060501 19.0 138.031204 44.0 141.055496 17.0 150.890305 17.0 151.039505 20.0 152.010498 70.0 153.015396 35.0 153.054306 98.0 157.122101 33.0 161.044601 45.0 182.021103 264.0 197.0448 999.0 241.701004 20.0 246.411804 18.0 283.511993 19.0 319.177887 20.0 324.490112 18.0 451.219086 81.0 479.154297 44.0 497.12561 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342536 PEPMASS=473.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 132.0425 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:13376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342536 SCANS=20997 50.988098 214.0 59.013901 999.0 71.013901 401.0 78.574501 211.0 83.7528 206.0 87.008904 232.0 89.024696 694.0 101.024498 310.0 101.476898 219.0 119.723701 210.0 131.0345 292.0 149.047501 362.0 156.617096 203.0 191.057404 308.0 353.614502 209.0 415.146088 718.0 473.150391 419.0 473.3078 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342537 PEPMASS=501.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 242.0011 Da; putative annotation: (E)-1-Hydroxy-2-methylbut-2-enyl 4-diphosphate; putative formula: C6H12O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342537 SCANS=20998 78.954399 594.0 96.964302 992.0 138.973297 49.0 168.982605 52.0 198.992798 55.0 241.002502 226.0 259.012695 999.0 260.016388 23.0 501.023712 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342538 PEPMASS=827.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 648.211 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342538 SCANS=20999 59.012299 308.0 62.2561 113.0 68.682198 142.0 69.965599 98.0 71.012299 303.0 72.238899 130.0 87.007103 206.0 89.022797 595.0 96.958702 999.0 101.023003 410.0 113.023102 565.0 143.033997 132.0 155.0298 131.0 161.044601 430.0 179.056107 212.0 186.317093 129.0 221.065704 177.0 265.857086 128.0 265.895386 130.0 323.101715 132.0 357.000702 126.0 383.119385 130.0 537.122009 147.0 797.318909 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342539 PEPMASS=477.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 314.1375 Da; putative annotation: N/A; putative formula: C16H26O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096912_n:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342539 SCANS=21000 52.890999 271.0 56.264 291.0 59.012299 733.0 60.4739 275.0 69.8022 269.0 71.012199 584.0 71.445 307.0 73.028297 440.0 75.8843 296.0 78.733101 317.0 85.027298 286.0 89.023003 999.0 99.007301 539.0 101.023201 838.0 113.023003 367.0 145.060104 399.0 163.509995 348.0 188.144104 332.0 236.699905 341.0 331.946289 356.0 356.233795 370.0 358.276611 382.0 477.199707 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342540 PEPMASS=473.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 206.0579 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342540 SCANS=21001 59.012299 41.0 69.008102 27.0 71.012398 57.0 75.007401 71.0 82.719398 15.0 85.028 75.0 87.007301 31.0 89.023102 43.0 95.012497 29.0 95.162399 17.0 95.925697 16.0 97.0009 17.0 97.780098 15.0 99.007401 64.0 100.069504 15.0 105.802399 16.0 112.9842 32.0 113.023102 183.0 125.035103 13.0 129.017807 21.0 132.029099 15.0 164.046799 48.0 165.054504 22.0 173.014603 14.0 175.024902 23.0 175.039307 37.0 179.069702 41.0 191.034103 24.0 193.049698 36.0 197.046494 19.0 205.049606 215.0 207.049698 24.0 209.045105 41.0 223.0383 25.0 223.060593 441.0 249.061096 301.0 267.071991 782.0 297.097595 34.0 434.740997 14.0 455.122589 29.0 473.125092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342541 PEPMASS=1221.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 884.4824 Da; putative annotation: N/A; putative formula: C36H72N10O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3023:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342541 SCANS=21002 85.029099 69.0 97.0289 39.0 101.0252 83.0 113.024902 325.0 131.039093 146.0 143.032104 87.0 145.049896 75.0 146.0634 68.0 146.962494 67.0 147.003693 24.0 149.043503 186.0 157.085205 57.0 159.034805 37.0 161.0448 38.0 173.022293 45.0 173.046494 65.0 174.9505 107.0 187.058899 46.0 205.070297 53.0 217.069595 67.0 235.072098 28.0 236.0616 30.0 237.110306 41.0 259.063202 30.0 277.099213 87.0 299.041809 53.0 299.096802 45.0 337.112793 999.0 338.113403 137.0 409.131805 299.0 427.144012 47.0 452.14801 29.0 469.153503 33.0 492.074493 35.0 541.177185 32.0 543.455383 42.0 545.346924 26.0 572.357971 47.0 615.401611 33.0 747.429382 39.0 764.476379 26.0 765.432007 420.0 766.454712 89.0 817.848572 25.0 837.473572 25.0 838.455994 37.0 1085.529785 34.0 1173.788208 49.0 1175.57605 162.0 1176.584839 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342542 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:4216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342542 SCANS=21003 58.0047 44.0 58.0051 80.0 58.005501 110.0 58.005901 91.0 58.006401 52.0 59.012199 65.0 59.012699 155.0 59.0131 255.0 59.0135 303.0 59.013901 216.0 59.0144 115.0 71.011398 70.0 71.012001 194.0 71.012497 490.0 71.0131 816.0 71.013702 999.0 71.014198 735.0 71.014801 408.0 71.015404 111.0 72.9916 91.0 72.992203 162.0 72.992798 217.0 72.993401 173.0 72.994003 101.0 78.918602 52.0 80.916496 58.0 80.917198 50.0 85.029404 60.0 85.030098 51.0 87.008499 58.0 87.0093 48.0 89.021896 48.0 89.022697 145.0 89.023499 274.0 89.0243 401.0 89.025101 368.0 89.025902 228.0 89.026703 97.0 101.0233 51.0 101.0243 79.0 101.025299 80.0 101.026199 50.0 113.023201 49.0 113.0243 58.0 138.998093 119.0 138.999603 221.0 139.001205 313.0 139.002701 267.0 139.004303 160.0 139.005798 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342543 PEPMASS=266.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HOMOCYSTEINE (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081290:F_9H_Campy_60stepped_1E5_Top5:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342543 SCANS=21004 58.0051 24.0 58.005299 28.0 58.005501 24.0 59.012699 22.0 59.012901 50.0 59.0131 66.0 59.013302 52.0 59.013599 23.0 71.012398 45.0 71.012703 124.0 71.013 210.0 71.013298 254.0 71.013496 185.0 71.013802 102.0 71.014099 31.0 74.989304 46.0 74.989601 186.0 74.989899 496.0 74.990196 830.0 74.990501 999.0 74.990799 727.0 74.991096 405.0 74.991402 127.0 74.991699 34.0 86.990196 26.0 86.990601 32.0 86.990898 28.0 105.000198 66.0 105.000702 131.0 105.001198 195.0 105.001701 180.0 105.002197 111.0 105.0028 48.0 134.025101 24.0 134.025803 76.0 134.026505 246.0 134.027298 457.0 134.028 649.0 134.028702 566.0 134.029495 343.0 134.030197 137.0 134.030899 32.0 176.035995 37.0 176.037094 82.0 176.038193 130.0 176.039307 140.0 176.040497 93.0 176.041595 45.0 206.048203 28.0 206.049606 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342544 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342544 SCANS=21005 59.009399 37.0 59.012798 889.0 71.012802 194.0 73.028397 158.0 75.007698 436.0 83.012802 94.0 83.958199 25.0 85.028702 119.0 87.007698 235.0 89.023399 239.0 89.9245 46.0 90.932297 72.0 91.930397 119.0 99.007896 32.0 101.023399 486.0 105.018402 48.0 106.927299 33.0 111.007797 52.0 113.023697 70.0 115.039299 54.0 116.948502 34.0 117.018303 127.0 121.914398 45.0 127.0392 244.0 129.018402 98.0 131.033997 56.0 143.034103 25.0 145.013596 99.0 146.958694 48.0 147.956802 49.0 149.970703 26.0 157.097595 25.0 159.0298 48.0 160.974792 163.0 169.134003 79.0 177.941895 41.0 189.020096 709.0 189.039703 51.0 193.071793 109.0 205.015106 55.0 207.031601 60.0 207.125504 83.0 219.050797 517.0 233.010605 295.0 235.025497 63.0 237.061798 274.0 251.021698 101.0 264.097504 42.0 279.072906 999.0 279.110291 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342545 PEPMASS=385.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 174.0902 Da; putative annotation: N/A; putative formula: C9H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342545 SCANS=21006 59.012798 519.0 61.9874 114.0 71.012802 255.0 73.028503 209.0 73.032501 46.0 77.542702 49.0 80.760498 42.0 83.012604 67.0 85.028603 122.0 89.023399 999.0 101.023499 430.0 103.4319 45.0 105.674599 54.0 113.023201 214.0 114.055298 54.0 116.927002 82.0 119.033096 113.0 128.034698 444.0 131.034302 108.0 143.033295 105.0 149.044098 50.0 161.044296 158.0 163.060501 174.0 164.5495 53.0 173.0923 265.0 181.071594 48.0 190.644394 47.0 195.077301 172.0 205.072006 65.0 223.081894 253.0 235.234802 47.0 253.091599 115.0 270.108795 98.0 295.093414 129.0 306.200195 90.0 325.113007 162.0 343.123901 141.0 349.103912 58.0 385.125885 416.0 385.1763 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342546 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 166.0479 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342546 SCANS=21007 58.005402 152.0 58.0056 212.0 58.005798 177.0 58.006001 105.0 59.012901 136.0 59.013199 267.0 59.013401 402.0 59.013599 382.0 59.013802 239.0 59.014 107.0 71.012901 301.0 71.013199 629.0 71.013496 979.0 71.013802 999.0 71.014099 649.0 71.014297 314.0 72.992302 149.0 72.992599 274.0 72.992897 382.0 72.993202 319.0 72.9935 190.0 75.008499 157.0 75.008797 158.0 75.009102 100.0 79.957001 114.0 79.957298 140.0 79.957703 102.0 80.9646 169.0 80.964996 273.0 80.965302 301.0 80.965698 204.0 80.966003 104.0 89.023499 115.0 89.023903 239.0 89.0243 372.0 89.024696 373.0 89.025101 240.0 89.025497 114.0 101.023399 222.0 101.023804 398.0 101.0243 547.0 101.024803 458.0 101.025299 274.0 101.025803 103.0 119.033699 140.0 119.034302 246.0 119.034897 327.0 119.0355 261.0 119.036102 155.0 187.109406 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342547 PEPMASS=178.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 89.5056 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342547 SCANS=21008 58.004799 121.0 58.005299 180.0 58.005699 169.0 58.0061 106.0 59.012402 158.0 59.012901 268.0 59.013302 340.0 59.013699 259.0 59.014198 149.0 71.011703 130.0 71.012199 405.0 71.012802 726.0 71.013397 999.0 71.013901 833.0 71.014503 498.0 71.015099 187.0 72.991898 173.0 72.9925 263.0 72.993103 251.0 72.993698 157.0 85.028999 94.0 85.029701 91.0 87.008202 93.0 87.009003 98.0 89.022202 95.0 89.023003 222.0 89.023804 360.0 89.024597 399.0 89.025398 274.0 89.026199 144.0 97.002098 227.0 97.002998 434.0 97.003899 637.0 97.004898 579.0 97.005798 359.0 97.006699 156.0 101.023499 144.0 101.024498 166.0 101.025497 117.0 113.023903 101.0 113.025002 98.0 134.059998 121.0 134.061401 136.0 134.062897 94.0 138.001602 88.0 138.998596 151.0 139.000198 243.0 139.001694 254.0 139.003296 168.0 178.051407 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342548 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 152.0245 Da; putative annotation: N/A; putative formula: C4H9O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342548 SCANS=21009 59.012798 756.0 69.033302 153.0 71.0131 309.0 72.991798 647.0 73.028603 202.0 83.049202 331.0 85.028503 301.0 89.0233 176.0 96.959198 251.0 99.043602 485.0 109.028099 552.0 111.044502 187.0 115.037903 183.0 127.038399 999.0 145.048706 245.0 182.860504 174.0 217.070404 187.0 261.096985 248.0 279.107086 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342549 PEPMASS=357.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 120.1186 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B5_Hilic_neg:scan:3955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342549 SCANS=21010 61.988602 446.0 71.014099 186.0 73.025902 38.0 73.0466 13.0 75.007301 313.0 81.958702 13.0 83.010696 40.0 85.029701 143.0 88.753899 28.0 89.024696 202.0 95.014 29.0 97.028999 102.0 99.005302 29.0 99.0159 132.0 101.025398 96.0 111.005699 78.0 113.023903 149.0 113.033401 31.0 117.0196 64.0 119.034798 185.0 120.0159 48.0 130.052505 50.0 132.046295 34.0 153.0979 55.0 166.049896 152.0 166.057602 114.0 168.052902 115.0 170.044098 77.0 201.147507 157.0 219.053101 131.0 229.170502 179.0 230.802902 112.0 230.862595 67.0 231.007294 34.0 231.210495 22.0 231.412292 45.0 231.822495 45.0 233.462997 90.0 233.877197 90.0 235.642303 68.0 235.870804 68.0 237.0625 999.0 239.917694 69.0 253.114304 94.0 254.162994 235.0 257.927307 166.0 272.064911 24.0 276.888092 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342550 PEPMASS=591.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 87.9949 Da; putative annotation: N/A; putative formula: C6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342550 SCANS=21011 56.328201 139.0 58.049801 125.0 59.013699 237.0 65.040398 145.0 71.596199 124.0 78.539398 123.0 82.867599 128.0 87.209297 133.0 87.3918 124.0 87.528099 153.0 89.024498 396.0 95.066704 150.0 97.807297 120.0 101.024696 204.0 105.405602 161.0 109.233597 131.0 112.985703 999.0 113.024399 141.0 116.581001 121.0 116.746597 121.0 120.028603 115.0 129.515594 137.0 139.418396 130.0 179.056595 494.0 216.409805 620.0 221.067505 176.0 243.049301 199.0 285.051208 139.0 297.69809 125.0 304.134399 238.0 304.80661 148.0 316.428192 135.0 357.142609 135.0 370.545288 152.0 400.43161 126.0 421.993011 145.0 503.161407 399.0 540.431519 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342551 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 86.0259 Da; putative annotation: N/A; putative formula: C6H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-02:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342551 SCANS=21012 59.013302 76.0 71.013298 67.0 72.044899 134.0 78.958603 110.0 80.964699 216.0 82.029404 63.0 82.960503 67.0 83.024597 50.0 84.045097 57.0 85.029099 44.0 87.0084 55.0 88.040001 47.0 98.035698 85.0 99.044998 70.0 101.0242 54.0 108.045403 79.0 109.040802 64.0 110.024902 49.0 110.061096 65.0 111.019997 55.0 111.044998 74.0 112.040398 47.0 112.051697 393.0 116.071701 230.0 122.024803 68.0 124.040398 210.0 126.056 71.0 127.040298 78.0 127.0513 378.0 128.0354 532.0 128.054703 82.0 132.030304 127.0 136.040604 84.0 138.056107 155.0 139.0401 103.0 140.046707 163.0 152.035294 261.0 153.067307 63.0 154.051102 999.0 154.061401 159.0 155.035202 81.0 155.053802 65.0 155.082794 48.0 156.066696 151.0 172.010498 48.0 180.078003 210.0 197.0681 135.0 198.040802 298.0 198.077393 73.0 198.087402 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342552 PEPMASS=441.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01045 Hexahydrocurcumin (delta mass: 67.978 Da; putative annotation: N/A; putative formula: C3HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P24:scan:19365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342552 SCANS=21013 117.035599 817.0 179.058899 935.0 187.045197 899.0 261.073395 672.0 261.081085 717.0 264.985413 727.0 363.114594 472.0 373.160187 745.0 377.281586 100.0 401.284698 581.0 441.121796 572.0 441.125092 463.0 441.128387 427.0 441.128387 781.0 441.128387 999.0 441.135101 518.0 441.138489 599.0 441.138489 917.0 441.141815 563.0 441.148499 454.0 441.148499 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342553 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phomalone (delta mass: 106.029 Da; putative annotation: N/A; putative formula: C2H7N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-10-Neg_01_5824:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342553 SCANS=21014 97.066902 136.0 101.025497 132.0 114.830803 59.0 116.053596 151.0 122.556099 48.0 123.022003 73.0 132.046997 101.0 149.044006 105.0 155.565308 50.0 160.040497 999.0 160.155304 65.0 160.559006 54.0 161.044098 358.0 161.074905 46.0 162.045197 130.0 162.059006 119.0 175.290405 50.0 175.305206 52.0 175.473801 75.0 177.075897 115.0 205.039505 109.0 218.7939 48.0 219.054092 394.0 219.458206 48.0 220.064102 84.0 224.230606 65.0 224.446503 77.0 238.411102 50.0 250.9608 84.0 251.046494 163.0 253.100906 241.0 271.012299 172.0 275.131012 105.0 282.965302 57.0 315.139496 69.0 328.840302 52.0 328.953888 59.0 329.116486 318.0 329.227295 101.0 329.705505 59.0 330.357513 50.0 331.120911 92.0 340.93689 46.0 341.115906 819.0 341.405487 63.0 341.937286 44.0 342.120087 186.0 343.556702 59.0 347.134491 92.0 359.123199 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342554 PEPMASS=884.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 543.1657 Da; putative annotation: N/A; putative formula: C23H29N9OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3061:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342554 SCANS=21015 237.089798 11.0 239.070999 54.0 251.069 14.0 252.077499 91.0 267.064209 220.0 267.0979 95.0 268.039398 14.0 268.10379 15.0 269.045288 39.0 282.087891 67.0 283.060486 56.0 297.111694 32.0 298.081604 12.0 311.055786 608.0 312.057709 13.0 313.104492 21.0 326.07901 124.0 341.101898 999.0 342.105103 96.0 385.093414 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342555 PEPMASS=653.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (delta mass: 236.1362 Da; putative annotation: N/A; putative formula: C6H12N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342555 SCANS=21016 137.023605 173.0 151.073196 105.0 162.998703 68.0 195.067093 537.0 207.066101 999.0 209.084 583.0 214.207901 112.0 221.084396 675.0 261.003693 113.0 263.121704 98.0 398.189209 80.0 403.131714 142.0 417.151886 733.0 420.139893 71.0 652.358276 123.0 653.296387 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342556 PEPMASS=576.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 427.3298 Da; putative annotation: N/A; putative formula: C24H45NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E12:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342556 SCANS=21017 54.230499 232.0 55.050598 190.0 59.0131 690.0 66.121201 193.0 71.013199 569.0 72.992699 241.0 85.107903 231.0 89.0242 735.0 101.024399 928.0 119.035301 481.0 131.034897 254.0 156.618301 239.0 251.021301 226.0 352.323486 999.0 390.751312 286.0 396.312195 641.0 431.206787 305.0 501.419312 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342557 PEPMASS=631.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 422.232 Da; putative annotation: N/A; putative formula: C24H30N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342557 SCANS=21018 53.3218 52.0 54.080399 51.0 54.0839 47.0 56.456402 46.0 59.012901 608.0 66.773804 49.0 67.881798 55.0 71.013 293.0 73.028801 178.0 85.028702 141.0 89.023697 274.0 101.023598 346.0 103.039299 74.0 108.945801 50.0 113.023804 235.0 119.034203 154.0 128.748596 51.0 130.9646 54.0 143.034698 64.0 161.045105 117.0 170.229599 50.0 176.833298 47.0 186.565201 47.0 187.463501 48.0 190.223099 45.0 219.833405 71.0 264.999512 57.0 273.482788 49.0 439.234406 289.0 470.966187 55.0 485.303802 95.0 585.293091 999.0 620.116028 70.0 631.361572 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342558 PEPMASS=313.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 120.0321 Da; putative annotation: N/A; putative formula: C6H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342558 SCANS=21019 53.5135 37.0 56.953201 33.0 59.0135 108.0 65.139397 39.0 65.803299 36.0 67.937599 43.0 68.008904 43.0 71.013603 48.0 72.992798 43.0 83.009697 44.0 85.029404 175.0 87.008698 45.0 88.039398 39.0 89.0243 52.0 91.807701 53.0 93.045502 79.0 95.013603 87.0 96.959999 146.0 99.008904 63.0 101.0242 192.0 103.0037 68.0 113.024399 672.0 114.055603 49.0 117.018898 79.0 133.013794 47.0 137.035507 999.0 145.014297 583.0 146.250702 45.0 166.996307 193.0 175.024796 169.0 187.675507 53.0 193.035294 292.0 199.072205 119.0 200.103897 45.0 215.115906 92.0 234.088104 49.0 289.579102 53.0 296.088196 109.0 313.065491 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342559 PEPMASS=477.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 282.2546 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342559 SCANS=21020 71.012299 329.0 73.027702 980.0 75.007103 999.0 77.851402 88.0 77.936302 86.0 85.027802 676.0 87.007103 103.0 89.022903 79.0 99.007401 306.0 105.600304 88.0 113.022598 407.0 122.462601 79.0 129.0177 466.0 177.039398 608.0 192.988205 105.0 195.049103 144.0 256.012299 85.0 299.259003 856.0 301.238586 255.0 346.057007 96.0 477.24881 685.0 477.313293 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342560 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 226.1417 Da; putative annotation: N/A; putative formula: C13H24O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342560 SCANS=21021 71.013 229.0 76.316704 149.0 82.742203 146.0 85.028999 165.0 137.023605 507.0 148.735107 215.0 148.744705 454.0 148.755997 357.0 151.038895 645.0 161.044693 173.0 166.7379 161.0 173.547394 728.0 252.713806 164.0 263.013214 164.0 315.905701 141.0 349.185608 999.0 395.190094 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342561 PEPMASS=546.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 367.1993 Da; putative annotation: N/A; putative formula: C19H29NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_F1:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342561 SCANS=21022 52.014702 222.0 59.013302 469.0 61.057899 284.0 67.1604 259.0 71.013397 572.0 85.029099 391.0 89.024399 999.0 101.024597 793.0 102.183197 282.0 131.559402 281.0 161.045898 411.0 236.954803 300.0 260.072815 315.0 266.102997 291.0 371.208893 509.0 546.348206 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342562 PEPMASS=1133.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 952.4655 Da; putative annotation: N/A; putative formula: C45H64N10O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342562 SCANS=21023 59.012402 999.0 63.216099 200.0 63.362 193.0 66.622498 210.0 70.895798 192.0 71.012398 580.0 72.991699 277.0 73.028297 210.0 85.028198 264.0 89.022903 301.0 90.5326 220.0 95.012604 381.0 101.023102 600.0 108.330101 217.0 113.023201 475.0 124.134598 204.0 143.033707 287.0 163.060501 253.0 172.692001 212.0 176.388397 217.0 205.070999 334.0 622.452209 267.0 886.717224 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342563 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342563 SCANS=21024 57.033501 284.0 59.009701 56.0 59.012798 586.0 71.012802 999.0 72.991798 92.0 73.028503 267.0 75.007698 161.0 78.917801 93.0 83.049004 86.0 85.028397 107.0 87.007599 608.0 87.013199 59.0 87.0439 95.0 89.023201 68.0 97.064796 229.0 99.044197 115.0 101.0233 64.0 111.044098 243.0 113.059898 132.0 115.039299 62.0 116.927498 80.0 117.018204 50.0 123.081001 68.0 125.059196 55.0 125.095596 54.0 127.038696 142.0 127.074997 49.0 129.054398 231.0 139.075302 54.0 141.090698 69.0 143.070099 69.0 145.049393 56.0 151.075699 71.0 159.065308 71.0 169.086395 76.0 183.102203 57.0 185.081207 87.0 199.098099 71.0 201.031494 53.0 223.539398 78.0 227.091705 87.0 227.128403 103.0 229.071198 110.0 229.108002 86.0 231.086807 98.0 271.118591 114.0 289.053986 60.0 289.091614 120.0 289.128693 696.0 289.16449 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342564 PEPMASS=309.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342564 SCANS=21025 55.714802 19.0 57.9604 16.0 59.137001 15.0 67.894798 18.0 69.890503 15.0 82.807999 17.0 84.044098 27.0 98.205101 20.0 103.545303 21.0 109.039299 91.0 122.828697 23.0 125.0345 41.0 127.050201 326.0 128.034195 96.0 130.085907 27.0 137.096207 30.0 140.996094 22.0 145.051193 23.0 145.060699 999.0 145.072403 43.0 191.128403 20.0 204.020004 23.0 231.010498 21.0 309.144806 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342565 PEPMASS=360.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 169.1214 Da; putative annotation: N/A; putative formula: C8H15N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342565 SCANS=21026 57.0336 50.0 59.012798 41.0 71.012802 94.0 74.023697 70.0 75.007698 68.0 85.028397 999.0 86.031799 134.0 88.0392 88.0 89.0233 53.0 96.008003 347.0 98.023697 54.0 110.023598 43.0 111.007698 50.0 112.039299 130.0 113.034599 85.0 115.002602 329.0 126.054802 41.0 129.018204 109.0 129.102203 177.0 130.086197 52.0 131.044998 43.0 132.029205 279.0 147.0289 162.0 165.102402 76.0 166.086197 118.0 167.032898 41.0 168.029007 228.0 179.055695 38.0 183.112701 70.0 191.018799 212.0 192.022202 45.0 208.108398 72.0 209.029602 148.0 209.0923 192.0 210.076508 39.0 211.035202 84.0 226.119003 290.0 227.1026 161.0 244.1297 114.0 245.112396 72.0 280.049713 115.0 281.112091 59.0 324.119507 248.0 325.110596 52.0 325.117798 54.0 341.146698 63.0 342.129913 308.0 359.159302 58.0 360.006409 133.0 360.141113 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342566 PEPMASS=919.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 578.3362 Da; putative annotation: N/A; putative formula: C35H50N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342566 SCANS=21027 83.011299 56.0 85.030602 171.0 89.0243 60.0 97.028297 59.0 99.009399 89.0 101.032799 108.0 111.013603 43.0 113.023399 53.0 119.032501 147.0 125.025101 49.0 127.042503 42.0 143.031906 130.0 145.046005 80.0 159.033005 53.0 161.042892 338.0 165.054794 49.0 174.9543 59.0 177.007599 49.0 179.014404 43.0 179.053802 610.0 180.060806 64.0 195.0746 57.0 216.990707 43.0 221.067398 164.0 222.069397 78.0 263.080414 272.0 264.076294 53.0 281.085297 56.0 305.092285 71.0 323.096313 431.0 341.106598 66.0 344.958801 44.0 369.204895 45.0 370.207489 63.0 389.240997 66.0 398.223785 68.0 476.892212 76.0 547.294495 92.0 548.295776 115.0 549.31012 56.0 709.335876 71.0 709.398926 73.0 710.3573 47.0 711.358276 231.0 871.395996 817.0 872.401123 743.0 873.414001 999.0 874.42218 318.0 917.411072 66.0 918.277283 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342567 PEPMASS=476.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 134.0577 Da; putative annotation: N/A; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342567 SCANS=21028 59.013401 46.0 59.699402 65.0 61.988098 675.0 83.050003 12.0 87.0448 92.0 89.024101 11.0 98.024597 19.0 100.0037 37.0 112.9851 18.0 114.019096 12.0 144.030106 20.0 182.081802 47.0 194.081894 11.0 196.097397 51.0 215.143402 12.0 222.113403 20.0 254.154404 16.0 296.201202 20.0 298.144592 245.0 298.180786 249.0 299.148193 40.0 299.184113 42.0 313.17749 11.0 340.191711 14.0 342.17041 999.0 343.174103 186.0 386.195007 40.0 386.236298 32.0 387.215607 50.0 388.102997 12.0 388.218201 18.0 430.223511 153.0 431.225189 56.0 432.237213 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342568 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 144.0945 Da; putative annotation: N/A; putative formula: C11H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342568 SCANS=21029 57.033401 557.0 59.0126 999.0 60.621498 175.0 71.012398 192.0 72.991997 355.0 73.028397 437.0 83.049599 241.0 85.028099 256.0 87.007401 626.0 87.044197 239.0 95.048798 195.0 97.0289 244.0 99.044296 300.0 109.064796 229.0 111.043198 305.0 115.036003 197.0 121.063103 237.0 123.043701 203.0 123.078102 215.0 125.059097 372.0 127.037498 256.0 135.079803 208.0 137.060593 236.0 147.085205 169.0 151.077194 210.0 161.098801 237.0 165.0905 249.0 175.073502 209.0 177.0923 173.0 187.112106 200.0 189.089294 224.0 189.126099 216.0 231.1362 293.0 381.140991 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342569 PEPMASS=1152.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 973.6615 Da; putative annotation: N/A; putative formula: C52H96NO13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_77_23:scan:7526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342569 SCANS=21030 83.012199 113.0 85.027901 275.0 85.030296 11.0 87.007202 95.0 88.038803 14.0 89.022903 554.0 95.012398 103.0 96.927299 13.0 97.028 125.0 99.007301 103.0 101.023003 999.0 113.023102 824.0 115.038803 24.0 119.033699 306.0 119.037697 12.0 125.023201 49.0 131.033798 426.0 143.033997 187.0 149.038605 11.0 149.044601 319.0 161.044693 370.0 179.055405 279.0 191.055496 600.0 221.066193 494.0 233.066193 242.0 263.076691 25.0 279.268707 147.0 291.269714 23.0 293.284698 75.0 307.263397 47.0 309.279114 34.0 323.098389 13.0 324.2901 35.0 325.273987 399.0 332.295685 32.0 334.310791 150.0 344.295685 38.0 350.305695 363.0 353.108185 220.0 362.306 41.0 366.299988 22.0 378.30069 14.0 624.573486 13.0 642.583679 556.0 660.593872 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342570 PEPMASS=753.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 88.0153 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:6039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342570 SCANS=21031 52.682301 10.0 59.0131 53.0 71.013298 96.0 79.6661 11.0 87.008499 894.0 89.024101 156.0 98.979599 11.0 101.0243 141.0 113.024399 68.0 119.034698 96.0 143.0345 36.0 161.045197 29.0 174.956696 25.0 179.056107 158.0 221.066406 109.0 232.221207 11.0 341.108002 32.0 383.119598 16.0 383.467987 15.0 436.992401 12.0 485.154297 28.0 501.91629 15.0 565.497986 14.0 665.214722 999.0 753.230713 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342571 PEPMASS=1060.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 891.7709 Da; putative annotation: N/A; putative formula: C47H101N7O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_22:scan:23625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342571 SCANS=21032 151.038193 922.0 1014.806396 503.0 1014.806396 558.0 1014.826599 426.0 1014.831726 999.0 1014.841797 751.0 1015.798584 472.0 1015.813782 325.0 1015.813782 821.0 1016.826782 434.0 1016.897705 542.0 1022.519104 480.0 1060.863281 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342572 PEPMASS=354.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 175.0491 Da; putative annotation: N/A; putative formula: C7H13NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342572 SCANS=21033 41.996498 333.0 43.0191 285.0 44.997299 285.0 56.994499 285.0 59.012001 666.0 61.9851 666.0 62.981499 285.0 63.5639 285.0 71.011703 666.0 72.008797 285.0 73.028503 999.0 76.485298 285.0 78.950699 285.0 81.028297 333.0 83.011299 333.0 85.027298 666.0 87.0084 666.0 89.027 666.0 97.0252 333.0 99.005096 666.0 101.0205 333.0 105.025803 333.0 106.016098 285.0 111.010902 333.0 113.021896 999.0 119.031197 333.0 129.016098 333.0 137.023895 333.0 141.015594 333.0 143.030396 666.0 145.010406 333.0 146.046295 285.0 153.016205 666.0 159.031799 333.0 176.030594 333.0 192.061203 333.0 199.009796 285.0 211.988495 333.0 221.980499 285.0 223.974197 285.0 239.878204 285.0 241.092194 285.0 248.969696 333.0 255.9319 285.0 261.940491 285.0 268.0625 285.0 297.06781 285.0 309.057892 285.0 311.064789 285.0 353.986206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342573 PEPMASS=329.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 116.0113 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342573 SCANS=21034 71.012299 338.0 74.023201 103.0 88.038902 376.0 99.443703 103.0 110.201797 82.0 114.054604 158.0 115.002403 659.0 123.520203 96.0 125.048698 88.0 126.042099 96.0 128.070496 92.0 130.991592 94.0 132.029007 328.0 141.066193 225.0 152.661102 87.0 169.133804 277.0 170.117493 399.0 179.118607 110.0 185.128296 155.0 195.112793 250.0 196.096802 315.0 202.635895 103.0 213.123703 999.0 214.107895 213.0 230.614807 102.0 242.985794 384.0 243.864502 118.0 273.421906 84.0 285.146912 248.0 329.071014 102.0 329.135986 898.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342574 PEPMASS=691.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 500.1312 Da; putative annotation: N/A; putative formula: C17H28N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:7679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342574 SCANS=21035 54.621399 44.0 56.315701 45.0 59.013 195.0 62.205002 45.0 65.171402 45.0 71.0131 78.0 82.652702 51.0 83.049599 54.0 89.023903 112.0 93.033897 63.0 95.370903 45.0 97.024902 50.0 103.815201 47.0 109.029099 73.0 112.130798 58.0 113.325302 48.0 121.029297 148.0 125.023804 229.0 131.479095 63.0 139.003403 77.0 157.476898 49.0 163.039703 112.0 169.014008 483.0 170.017303 84.0 172.097305 65.0 173.045197 87.0 175.039703 55.0 179.034393 57.0 179.454102 50.0 187.040497 55.0 189.019196 63.0 190.027603 52.0 191.055801 999.0 205.086594 61.0 213.055405 62.0 215.034805 91.0 219.029999 102.0 220.037598 107.0 227.071198 79.0 247.024307 401.0 248.028198 60.0 261.004089 54.0 275.019989 176.0 278.042999 183.0 300.997894 128.0 325.109985 67.0 337.093201 134.0 453.153198 59.0 497.142609 112.0 525.733704 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342575 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 94.0421 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ129_neg_1:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342575 SCANS=21036 57.033699 195.0 59.012798 230.0 71.012703 195.0 72.992104 427.0 73.028503 218.0 75.007698 161.0 80.963799 156.0 83.0494 147.0 85.028503 297.0 87.008003 424.0 95.049103 173.0 97.028297 173.0 97.064796 114.0 99.007797 156.0 99.044197 153.0 109.028503 170.0 109.065201 112.0 111.044296 224.0 113.023003 172.0 123.044197 138.0 125.059601 138.0 127.038803 157.0 135.080994 166.0 137.059998 219.0 137.096603 189.0 139.038895 167.0 139.075699 195.0 141.054901 212.0 151.0755 160.0 153.053894 115.0 153.0914 122.0 163.075897 215.0 163.111496 156.0 181.086502 250.0 197.081299 134.0 207.102402 120.0 222.792099 172.0 225.076294 121.0 225.113403 212.0 241.073502 121.0 243.114105 160.0 269.069 133.0 269.102997 304.0 269.13501 122.0 287.111115 196.0 313.057312 159.0 313.093506 381.0 331.065186 150.0 331.10141 999.0 331.140503 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342576 PEPMASS=595.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 402.1971 Da; putative annotation: N/A; putative formula: C24H27N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ132_neg_1:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342576 SCANS=21037 53.472698 198.0 59.013 550.0 60.172798 161.0 65.819 163.0 68.994499 159.0 71.012802 999.0 72.992302 488.0 75.008003 673.0 82.610901 198.0 84.102798 183.0 85.028702 763.0 87.007797 456.0 99.007896 267.0 111.371399 168.0 113.023598 876.0 119.455399 183.0 126.904404 368.0 128.600601 157.0 192.998795 187.0 193.035995 303.0 220.667007 852.0 551.243103 732.0 567.424072 163.0 595.234802 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342577 PEPMASS=854.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 595.6536 Da; putative annotation: N/A; putative formula: C43H81NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342577 SCANS=21038 59.013699 32.0 68.273697 25.0 78.958702 353.0 83.680702 25.0 96.960503 33.0 96.9692 99.0 147.787796 23.0 152.995697 249.0 178.281494 28.0 190.938507 30.0 222.880997 23.0 223.001602 136.0 241.012695 639.0 255.202606 38.0 255.233704 999.0 259.023804 50.0 259.243805 48.0 265.14859 71.0 281.250885 32.0 297.040009 86.0 303.234192 683.0 315.048798 52.0 391.227386 158.0 553.27887 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342578 PEPMASS=856.612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 597.5894 Da; putative annotation: N/A; putative formula: C35H75N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:13737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342578 SCANS=21039 59.013699 33.0 78.959 390.0 96.969597 94.0 98.0438 18.0 107.516998 19.0 152.995895 233.0 168.042999 17.0 175.431396 19.0 178.277893 45.0 178.295502 29.0 223.001602 123.0 240.991104 14.0 241.012604 661.0 241.040207 34.0 255.202499 18.0 255.233795 999.0 259.024109 75.0 259.244202 58.0 279.199402 25.0 279.233795 440.0 281.249512 42.0 297.039307 59.0 303.234009 576.0 307.264587 67.0 309.280914 191.0 315.049713 48.0 366.178314 20.0 374.524292 19.0 391.226715 175.0 435.212891 16.0 553.280273 96.0 653.703674 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342579 PEPMASS=706.729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 365.6205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:3665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342579 SCANS=21040 113.022202 39.0 119.034203 180.0 161.041702 81.0 179.056396 282.0 194.950806 26.0 221.069 136.0 263.076691 164.0 312.170593 194.0 323.094086 346.0 383.114685 54.0 515.155518 83.0 596.181702 269.0 596.198181 45.0 706.351501 244.0 706.375305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342580 PEPMASS=768.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 589.5431 Da; putative annotation: N/A; putative formula: C38H71NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:3481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342580 SCANS=21041 50.256199 156.0 50.984699 172.0 59.012199 999.0 65.1465 207.0 71.012398 395.0 89.022797 640.0 93.453697 208.0 101.022903 693.0 107.201797 234.0 119.033798 438.0 179.053604 235.0 334.639587 233.0 593.130127 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342581 PEPMASS=206.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 21.8892 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081289:E_coli_B2_MG1655_6PooledS_fragNEG:scan:3986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342581 SCANS=21042 56.9944 94.0 56.994801 175.0 56.995201 252.0 56.995602 225.0 56.995998 136.0 56.996399 54.0 59.983501 39.0 59.983898 111.0 59.984402 194.0 59.984798 260.0 59.985199 211.0 59.985699 124.0 59.986099 42.0 100.039703 35.0 100.040604 44.0 127.049698 39.0 127.051102 59.0 127.052498 54.0 127.053802 34.0 150.014008 50.0 150.015701 85.0 150.017395 108.0 150.019196 82.0 150.020905 47.0 162.958694 49.0 162.960602 61.0 162.962601 46.0 167.036301 62.0 167.0383 225.0 167.040405 540.0 167.042404 882.0 167.044495 999.0 167.046494 697.0 167.048599 373.0 167.050598 112.0 167.052704 33.0 188.934097 94.0 188.936493 177.0 188.938995 254.0 188.941406 224.0 188.943893 137.0 188.946396 57.0 206.944 47.0 206.946793 88.0 206.949707 125.0 206.952499 110.0 206.955307 67.0 207.034393 41.0 207.037201 49.0 207.039993 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342582 PEPMASS=889.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 548.5349 Da; putative annotation: N/A; putative formula: C37H72S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:5171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342582 SCANS=21043 89.023598 999.0 95.012901 144.0 100.932701 349.0 101.023399 921.0 113.023201 632.0 115.919601 320.0 119.033897 236.0 139.119995 131.0 143.034607 168.0 152.383896 111.0 152.995407 178.0 154.293793 123.0 158.975204 240.0 161.044998 148.0 179.055893 209.0 196.894196 144.0 241.011703 455.0 283.264191 646.0 305.019989 337.0 305.062714 444.0 307.263306 641.0 419.257385 218.0 439.170013 144.0 546.873718 167.0 565.528687 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342583 PEPMASS=985.737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 644.6277 Da; putative annotation: N/A; putative formula: C47H80) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:6498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342583 SCANS=21044 89.023499 999.0 101.023598 936.0 113.0233 640.0 113.0308 120.0 115.780098 117.0 119.0336 332.0 143.0336 128.0 161.043793 145.0 215.713303 116.0 215.809204 205.0 215.830399 168.0 237.670898 140.0 270.247589 132.0 305.033905 207.0 422.651001 141.0 661.630981 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342584 PEPMASS=219.851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 47.811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ63:scan:24762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342584 SCANS=21045 75.034302 249.0 75.035103 517.0 75.035896 692.0 75.036697 649.0 75.037399 426.0 75.0382 174.0 172.035706 331.0 172.038406 546.0 172.041107 611.0 172.043793 488.0 172.046494 266.0 175.855698 374.0 175.858505 752.0 175.861298 999.0 175.864105 941.0 175.866898 631.0 175.869705 285.0 179.827698 301.0 179.830597 494.0 179.833496 552.0 179.836395 438.0 179.839294 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342585 PEPMASS=544.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 203.0826 Da; putative annotation: N/A; putative formula: C7H14N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342585 SCANS=21046 59.013199 142.0 61.9884 61.0 71.014198 71.0 78.957001 61.0 89.024399 284.0 95.013397 61.0 100.035599 71.0 101.022003 71.0 111.018402 61.0 112.039497 61.0 113.023499 284.0 115.038902 61.0 119.035896 213.0 125.021698 61.0 131.033798 61.0 143.025497 142.0 149.0457 142.0 150.057999 61.0 154.050705 61.0 155.032593 61.0 157.040894 61.0 161.044495 213.0 162.1772 61.0 179.053101 999.0 180.324707 61.0 184.063599 61.0 195.048904 71.0 202.068802 356.0 220.077301 284.0 262.086304 760.0 263.074707 61.0 300.054901 142.0 302.699585 61.0 303.098297 61.0 303.952789 61.0 305.093201 142.0 305.289612 61.0 312.032501 61.0 424.156799 61.0 447.9758 61.0 455.235992 61.0 456.154114 61.0 464.727386 61.0 466.164612 284.0 469.148987 61.0 472.069702 61.0 480.947906 61.0 483.966797 61.0 501.910614 61.0 544.180481 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342586 PEPMASS=184.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Ethoxy-4-oxobut-2-enoic acid (delta mass: 41.0259 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:4622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342586 SCANS=21047 41.9981 250.0 44.005199 214.0 44.994301 214.0 61.981899 214.0 68.995499 214.0 71.008499 214.0 82.0327 250.0 84.0047 749.0 85.027901 214.0 86.0196 214.0 112.037804 999.0 120.037598 214.0 125.015503 214.0 137.899307 214.0 140.071396 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342587 PEPMASS=459.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 90.0475 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ68_neg_1:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342587 SCANS=21048 57.033501 436.0 59.012901 705.0 62.541599 219.0 65.462997 308.0 65.572098 215.0 71.012802 519.0 72.992104 999.0 73.028503 482.0 75.0075 353.0 76.317001 227.0 80.964104 300.0 85.028397 641.0 87.007797 710.0 87.043999 306.0 95.049599 350.0 96.959099 667.0 97.028702 246.0 97.064903 279.0 99.008102 269.0 101.023003 427.0 107.049202 283.0 109.0289 246.0 109.065002 312.0 111.044601 359.0 113.023804 349.0 115.039299 307.0 116.927299 338.0 117.017799 255.0 121.064903 306.0 123.080399 290.0 125.024002 290.0 127.039101 305.0 135.080399 311.0 137.059799 587.0 139.075302 290.0 145.048996 235.0 163.076294 328.0 174.092102 289.0 193.086197 308.0 203.142899 353.0 219.673294 839.0 219.699097 430.0 247.132004 312.0 291.914612 241.0 303.149689 327.0 397.108795 468.0 415.122589 509.0 441.145996 311.0 459.105011 844.0 459.151001 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342588 PEPMASS=673.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:0 (delta mass: 136.0003 Da; putative annotation: N/A; putative formula: C3H4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2GC03crt-10292018-2:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342588 SCANS=21049 78.965302 244.0 96.971001 244.0 104.220497 244.0 153.002701 487.0 171.093597 244.0 214.054001 244.0 255.236694 999.0 256.731903 244.0 257.200409 244.0 257.766693 244.0 260.650787 244.0 280.257996 244.0 281.258606 487.0 283.248413 244.0 296.002289 244.0 391.247498 244.0 409.219513 244.0 417.243011 244.0 438.481812 244.0 474.751801 244.0 628.213379 244.0 673.31897 244.0 673.45459 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342589 PEPMASS=676.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 497.3706 Da; putative annotation: N/A; putative formula: C28H51NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342589 SCANS=21050 50.274502 161.0 51.1628 179.0 52.069901 162.0 56.902 171.0 59.012402 928.0 71.012199 612.0 77.9981 266.0 89.022903 914.0 98.023399 246.0 101.023102 492.0 112.984299 461.0 113.023003 367.0 119.033798 662.0 125.095596 414.0 128.445602 278.0 152.995697 257.0 161.6008 227.0 179.055695 251.0 187.097 593.0 281.2854 531.0 369.190704 267.0 380.506287 239.0 382.334412 999.0 517.007324 240.0 530.838928 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342590 PEPMASS=549.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342590 SCANS=21051 50.943901 201.0 53.792301 216.0 59.013199 999.0 61.750999 239.0 64.420799 247.0 71.013298 239.0 71.308197 230.0 73.028999 318.0 89.024101 338.0 101.0242 717.0 103.039803 369.0 149.404205 246.0 157.598999 259.0 179.108307 335.0 183.418396 272.0 186.187195 279.0 223.099304 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342591 PEPMASS=305.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 146.0942 Da; putative annotation: N/A; putative formula: C7H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:17_EPA_ester_V70_F2_phosphite:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342591 SCANS=21052 48.657799 41.0 49.912701 51.0 50.2953 42.0 60.076302 44.0 68.462997 44.0 75.112503 51.0 78.9589 64.0 85.511398 44.0 93.034203 58.0 97.055702 46.0 106.356903 45.0 123.0214 70.0 131.050003 592.0 132.0578 87.0 133.065704 152.0 145.029495 172.0 159.038193 72.0 159.045105 920.0 160.052902 284.0 161.060593 85.0 169.304001 56.0 192.024597 47.0 219.1026 187.0 225.128601 122.0 242.873993 49.0 243.139404 117.0 259.133911 96.0 269.118805 68.0 287.129211 999.0 292.095795 47.0 305.138092 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342592 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of pyridoxamine CollisionEnergy:102040 (delta mass: 134.0372 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:21:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342592 SCANS=21053 107.051498 93.0 121.054298 12.0 122.061996 43.0 133.029999 118.0 137.072098 35.0 138.056 59.0 147.055496 16.0 150.055496 567.0 167.081299 999.0 301.119598 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342593 PEPMASS=991.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 842.4228 Da; putative annotation: N/A; putative formula: C46H54N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342593 SCANS=21054 71.012299 999.0 73.027901 287.0 75.007202 510.0 83.012299 155.0 85.027901 974.0 87.007004 383.0 87.043701 169.0 89.022797 432.0 95.012299 311.0 96.392403 85.0 99.007301 616.0 101.022797 581.0 103.038597 89.0 113.022903 627.0 115.038597 383.0 131.033707 356.0 139.002197 102.0 143.033203 187.0 163.059692 114.0 163.157394 84.0 189.895294 80.0 205.070404 255.0 395.399902 84.0 457.003693 88.0 493.045685 89.0 554.150818 91.0 559.147278 89.0 698.580811 90.0 735.207214 85.0 955.490112 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342594 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinol (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D7:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342594 SCANS=21055 58.004799 97.0 67.142799 133.0 82.005997 145.0 85.007797 173.0 87.003502 213.0 101.287903 148.0 109.030098 664.0 109.066498 194.0 110.000999 761.0 124.9841 223.0 125.024696 236.0 133.814102 139.0 137.995605 290.0 138.069107 198.0 153.019501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342595 PEPMASS=403.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 210.0687 Da; putative annotation: 2-Hydroxy-4-methoxybenzophenone; putative formula: C14H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342595 SCANS=21056 55.017899 17.0 57.0336 23.0 59.013 160.0 61.987598 30.0 71.0131 137.0 72.992401 38.0 75.008102 71.0 79.956703 21.0 85.029099 128.0 87.0084 53.0 95.013496 32.0 96.959602 31.0 99.0084 54.0 103.003304 20.0 113.024498 157.0 121.029198 15.0 129.019104 15.0 167.050598 26.0 175.024796 34.0 183.045898 27.0 184.052597 25.0 211.0401 999.0 212.044296 154.0 227.071396 368.0 228.074799 60.0 403.19751 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342596 PEPMASS=385.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 206.0936 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:9897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342596 SCANS=21057 56.828201 57.0 58.082802 56.0 59.0131 406.0 59.135899 68.0 61.908501 66.0 71.013298 178.0 89.023903 259.0 91.912498 200.0 101.024101 225.0 109.029198 69.0 112.9851 82.0 113.0243 152.0 119.035004 123.0 126.391502 72.0 133.776306 75.0 135.117798 288.0 153.019394 169.0 158.193298 69.0 161.097 370.0 179.107498 999.0 180.111099 219.0 193.454407 78.0 194.842194 88.0 199.3479 85.0 203.107803 202.0 221.118103 91.0 223.097794 398.0 245.783798 83.0 248.410202 68.0 317.116791 91.0 340.095886 102.0 355.117889 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342597 PEPMASS=473.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 294.0895 Da; putative annotation: 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate; putative formula: C18H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342597 SCANS=21058 53.357899 18.0 59.013199 122.0 64.975304 17.0 71.013496 84.0 74.755997 17.0 78.760696 18.0 78.7883 18.0 83.541496 17.0 85.029503 35.0 89.024101 93.0 98.0588 18.0 99.009102 24.0 101.0243 133.0 101.7826 19.0 103.003998 50.0 103.015099 33.0 113.024696 39.0 115.039902 19.0 116.928802 29.0 118.924797 26.0 119.035599 51.0 139.077698 21.0 161.045807 26.0 171.103607 75.0 187.098495 24.0 194.526001 21.0 311.094086 999.0 311.130402 479.0 321.195709 51.0 337.073792 21.0 473.147003 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342598 PEPMASS=386.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 176.0418 Da; putative annotation: Methyl 5-fluoro-1H-indazole-3-carboxylate; putative formula: C9H5FN2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342598 SCANS=21059 57.034801 18.0 59.014 17.0 71.014297 18.0 72.993401 13.0 85.0298 82.0 86.033203 27.0 87.009102 16.0 99.009102 22.0 117.0354 37.0 118.038696 37.0 129.019806 53.0 130.023102 21.0 134.037994 494.0 135.041397 409.0 141.019699 11.0 149.061493 86.0 150.064804 93.0 159.030594 20.0 191.0569 71.0 192.060394 51.0 193.051498 725.0 194.054901 999.0 209.067703 211.0 210.071304 143.0 386.117401 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342599 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 116.0488 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342599 SCANS=21060 44.995399 285.0 57.029499 333.0 59.014198 666.0 69.031403 285.0 70.798698 285.0 71.019997 333.0 85.027199 999.0 89.025703 333.0 100.927299 285.0 101.028999 285.0 113.0233 999.0 113.750603 285.0 115.038803 285.0 119.031097 285.0 131.001495 285.0 149.002701 285.0 153.0979 285.0 188.9711 285.0 200.048004 285.0 293.209595 285.0 311.16391 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342600 PEPMASS=445.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 284.1107 Da; putative annotation: N/A; putative formula: C8H8N14O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolLyoph:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342600 SCANS=21061 51.476299 19.0 55.0186 25.0 59.0135 101.0 68.153702 20.0 71.013802 166.0 73.029404 251.0 83.013802 231.0 89.0242 46.0 92.063904 22.0 97.029404 152.0 97.730301 28.0 101.0243 999.0 107.955498 24.0 113.0243 31.0 115.039803 102.0 119.035004 194.0 122.735703 23.0 123.683601 27.0 129.430099 27.0 143.035202 97.0 145.050293 45.0 157.050598 165.0 159.066101 807.0 161.045395 945.0 161.968903 22.0 219.087494 192.0 234.821594 26.0 237.098404 42.0 242.406906 25.0 279.10849 360.0 321.119812 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342601 PEPMASS=787.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 606.3785 Da; putative annotation: N/A; putative formula: C35H50N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342601 SCANS=21062 59.012501 480.0 69.394699 260.0 71.012604 454.0 89.023102 587.0 101.023102 540.0 104.881897 152.0 113.023399 285.0 119.033897 396.0 163.060806 398.0 170.203903 185.0 205.072205 249.0 249.761002 161.0 492.110199 181.0 615.43103 180.0 741.445007 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342602 PEPMASS=537.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 312.1718 Da; putative annotation: N/A; putative formula: C14H25N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:11052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342602 SCANS=21063 53.459202 53.0 54.882999 48.0 59.013 408.0 61.367699 48.0 64.3153 48.0 65.861298 49.0 71.0131 293.0 72.992599 88.0 73.028801 132.0 73.963203 53.0 75.008102 717.0 78.363098 42.0 80.894402 49.0 83.013298 125.0 85.0289 283.0 89.024002 153.0 91.480202 44.0 99.008499 70.0 101.024101 436.0 108.743896 52.0 113.024399 226.0 128.007507 54.0 169.014206 127.0 196.225098 51.0 219.348297 58.0 289.904999 55.0 300.999603 77.0 311.346191 53.0 329.175598 999.0 330.179413 194.0 442.561707 67.0 444.740814 61.0 454.950989 60.0 464.121185 63.0 491.227814 793.0 492.232086 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342603 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 302.1524 Da; putative annotation: N/A; putative formula: C11H22N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_083:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342603 SCANS=21064 55.017799 194.0 55.910702 147.0 57.033501 537.0 59.012798 992.0 61.696098 148.0 69.033897 160.0 71.013298 226.0 72.991997 345.0 73.028397 831.0 79.137001 152.0 80.963997 186.0 83.049599 249.0 85.028397 183.0 87.007401 487.0 87.0448 229.0 96.9589 283.0 97.028 271.0 97.0644 282.0 99.044197 324.0 111.043297 301.0 113.0224 285.0 115.040497 204.0 116.928101 321.0 121.064301 176.0 125.060097 343.0 126.903702 999.0 303.229095 198.0 306.177795 175.0 435.194885 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342604 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_5:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342604 SCANS=21065 59.012798 273.0 71.012802 261.0 72.992104 232.0 73.028397 448.0 75.007698 189.0 78.957901 138.0 79.956299 535.0 80.964203 999.0 83.012703 129.0 85.028297 269.0 87.0075 403.0 87.044197 115.0 94.9795 117.0 95.049202 189.0 97.028503 277.0 99.007797 255.0 99.043999 212.0 101.023102 198.0 107.049301 172.0 109.028503 194.0 111.007896 135.0 111.044197 237.0 113.023399 257.0 113.059601 189.0 121.064796 134.0 123.043999 233.0 125.023399 212.0 125.059601 209.0 127.039101 156.0 137.060104 176.0 139.039307 211.0 143.033493 133.0 149.060196 200.0 151.039597 118.0 151.0755 158.0 153.054901 213.0 155.069794 124.0 161.059799 137.0 161.0979 117.0 163.039902 116.0 163.075897 132.0 165.055099 207.0 175.075302 134.0 179.070801 174.0 193.050293 174.0 225.654007 142.0 231.101303 140.0 247.096207 145.0 259.098206 147.0 473.113312 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342605 PEPMASS=511.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 318.2562 Da; putative annotation: N/A; putative formula: C21H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_W:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342605 SCANS=21066 57.033699 14.0 59.0131 383.0 64.588898 14.0 65.453598 15.0 71.013298 350.0 72.992302 14.0 73.028999 80.0 75.008301 75.0 79.7658 12.0 83.013199 28.0 85.029198 96.0 89.024002 139.0 95.013603 64.0 97.065498 16.0 101.0242 219.0 102.956596 322.0 111.857803 16.0 112.985397 133.0 113.024399 512.0 113.061096 33.0 119.035103 85.0 125.024902 17.0 125.060204 18.0 127.076698 90.0 135.082306 22.0 143.0354 18.0 152.995804 26.0 161.046295 27.0 170.944901 20.0 177.165802 24.0 238.9319 37.0 255.234894 19.0 259.241608 27.0 281.227814 126.0 285.192993 24.0 285.221588 166.0 292.985504 20.0 299.238098 312.0 300.241913 24.0 303.233093 999.0 304.236786 106.0 311.674805 17.0 317.248688 252.0 318.252197 26.0 327.232697 64.0 345.2435 264.0 346.248413 69.0 357.243805 59.0 386.839691 17.0 402.867615 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342606 PEPMASS=492.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 313.0465 Da; putative annotation: N/A; putative formula: C11H12N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342606 SCANS=21067 53.448101 33.0 57.034401 34.0 59.014 168.0 69.796501 35.0 71.014 427.0 72.009003 114.0 78.559799 35.0 85.029602 399.0 89.024696 256.0 93.034698 80.0 95.014 150.0 97.386299 36.0 101.024399 76.0 113.024498 999.0 114.756203 38.0 119.0354 45.0 119.0504 235.0 126.420898 44.0 131.035294 132.0 143.035095 79.0 149.045502 96.0 150.424805 39.0 161.045395 233.0 163.039902 192.0 179.050507 72.0 180.061203 639.0 217.601303 54.0 304.826385 58.0 365.760986 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342607 PEPMASS=269.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 90.0299 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:5959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342607 SCANS=21068 59.0107 999.0 61.798 428.0 71.0093 500.0 75.009003 428.0 77.035698 428.0 78.918297 428.0 83.045998 428.0 85.022301 500.0 89.017998 999.0 89.768799 428.0 94.975403 428.0 98.061203 428.0 101.015404 999.0 109.033401 428.0 110.017403 428.0 111.001297 428.0 117.688202 428.0 118.045197 428.0 118.984596 428.0 124.036301 428.0 125.038498 428.0 128.027893 428.0 132.039093 428.0 138.007599 428.0 138.438797 428.0 163.880295 428.0 165.062607 428.0 197.015396 428.0 197.185104 428.0 212.081894 428.0 225.108704 428.0 250.945007 428.0 269.03241 500.0 269.149994 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342608 PEPMASS=673.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Sialylgalactose (delta mass: 203.084 Da; putative annotation: N/A; putative formula: C6H13N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C5_Hilic_neg:scan:3661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342608 SCANS=21069 61.989498 20.0 83.013397 140.0 85.033096 12.0 87.0075 472.0 95.014603 25.0 97.030899 13.0 98.060799 114.0 100.037598 58.0 109.028603 40.0 109.040298 40.0 113.024498 307.0 119.0354 56.0 120.999199 71.0 123.046501 28.0 126.0597 86.0 140.071594 46.0 141.037506 15.0 142.048492 229.0 144.077606 62.0 150.059006 79.0 154.055801 207.0 156.069901 80.0 166.056396 669.0 168.054306 50.0 168.0634 66.0 170.044006 226.0 182.043304 17.0 215.112 19.0 290.092194 999.0 301.124512 67.0 311.182007 68.0 324.189606 69.0 470.15921 403.0 498.292297 29.0 501.109192 57.0 505.247711 115.0 533.047119 30.0 539.246887 149.0 554.750977 121.0 673.449097 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342609 PEPMASS=435.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 215.0819 Da; putative annotation: N/A; putative formula: C8H14N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342609 SCANS=21070 58.028702 40.0 59.012798 144.0 71.012901 218.0 72.992302 84.0 73.028503 44.0 75.007698 32.0 78.958099 102.0 79.956398 35.0 80.964104 77.0 83.012901 178.0 85.028503 64.0 86.023697 31.0 87.007797 148.0 89.023399 535.0 96.044296 34.0 96.959198 405.0 96.968597 79.0 97.028503 39.0 98.023697 28.0 99.007698 36.0 99.044098 28.0 99.924698 47.0 100.039398 337.0 101.023399 119.0 103.919403 76.0 111.007698 37.0 111.044403 44.0 112.039497 89.0 112.984703 27.0 113.023399 56.0 115.919701 43.0 116.927597 77.0 117.018402 35.0 119.033997 59.0 124.039597 57.0 126.055 47.0 127.039001 29.0 128.034393 37.0 129.018494 57.0 142.050293 110.0 154.050507 32.0 174.955307 28.0 202.071701 47.0 214.072006 166.0 232.082794 574.0 303.508789 42.0 434.119598 44.0 435.107697 28.0 435.134888 28.0 435.162903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342610 PEPMASS=259.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E5:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342610 SCANS=21071 59.010899 112.0 59.0131 999.0 71.013199 242.0 73.028702 140.0 78.958397 219.0 83.0494 182.0 85.029099 359.0 87.044998 193.0 97.065598 209.0 101.023598 189.0 113.025299 190.0 122.960297 187.0 125.0606 199.0 153.092606 300.0 173.717102 160.0 175.097702 184.0 181.847 163.0 189.113495 281.0 190.582199 154.0 208.169006 186.0 217.812698 164.0 259.119293 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342611 PEPMASS=720.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 539.1859 Da; putative annotation: N/A; putative formula: C22H37NO10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342611 SCANS=21072 59.013401 85.0 71.013702 24.0 89.024399 111.0 101.024399 210.0 103.039597 23.0 119.034798 134.0 145.050293 19.0 154.050797 14.0 163.061096 227.0 184.061905 13.0 205.055603 15.0 205.071701 999.0 247.082199 249.0 247.106293 16.0 307.106415 17.0 325.114288 306.0 585.500488 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342612 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 218.0431 Da; putative annotation: N/A; putative formula: C11H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342612 SCANS=21073 55.747501 178.0 57.776699 163.0 59.012501 289.0 60.391998 182.0 71.012703 568.0 71.3685 177.0 73.028099 193.0 75.0075 352.0 83.012497 214.0 85.028297 280.0 89.023201 388.0 99.007599 672.0 100.039299 196.0 101.0233 305.0 101.0625 191.0 108.011597 180.0 113.0233 648.0 119.034302 179.0 120.617203 173.0 124.368401 232.0 129.018097 304.0 140.348999 175.0 171.029007 272.0 193.071198 239.0 202.6492 199.0 213.659607 174.0 220.245804 665.0 220.259598 999.0 227.887207 183.0 261.596497 196.0 277.861511 175.0 342.844604 179.0 346.19809 188.0 422.193115 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342613 PEPMASS=860.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 519.5004 Da; putative annotation: N/A; putative formula: C34H65NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SPC-WM_n:scan:4247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342613 SCANS=21074 78.958397 400.0 85.0289 156.0 89.023598 971.0 101.023399 460.0 105.292 175.0 113.023697 492.0 119.0345 186.0 143.034805 209.0 152.995407 869.0 161.044998 166.0 179.054199 224.0 241.011002 425.0 255.233398 186.0 281.248505 305.0 283.264313 209.0 305.021912 499.0 305.06601 470.0 309.280792 999.0 341.95639 192.0 362.126892 173.0 382.223206 204.0 536.50708 390.0 606.879211 201.0 623.468079 205.0 714.312927 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342614 PEPMASS=358.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 165.0245 Da; putative annotation: N/A; putative formula: C8H7NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342614 SCANS=21075 52.872101 17.0 59.0135 85.0 67.746696 16.0 71.013603 89.0 72.992996 100.0 73.7631 17.0 75.008598 65.0 76.011497 18.0 78.425102 19.0 85.029297 152.0 86.0326 33.0 87.0084 64.0 92.063797 40.0 95.013496 36.0 99.008698 65.0 101.794197 19.0 103.003601 28.0 113.0243 437.0 114.027802 97.0 115.003304 21.0 117.019402 38.0 129.019806 30.0 130.022507 21.0 131.034103 20.0 137.060394 32.0 138.055801 186.0 138.064804 53.0 150.056107 25.0 153.647903 21.0 169.207108 22.0 175.025299 83.0 181.050903 49.0 182.011505 36.0 182.014297 20.0 182.027893 999.0 182.054199 51.0 193.035706 70.0 194.045593 51.0 195.050095 20.0 196.0504 28.0 262.085785 22.0 272.474792 19.0 313.091888 25.0 314.0961 241.0 320.202698 24.0 358.059601 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342615 PEPMASS=553.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 356.1469 Da; putative annotation: N/A; putative formula: C17H24O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E6:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342615 SCANS=21076 52.234299 116.0 52.533199 135.0 59.013401 217.0 62.530899 144.0 62.8573 133.0 71.013397 228.0 74.353302 135.0 113.024597 178.0 137.025299 224.0 149.039795 175.0 153.057007 373.0 181.015793 183.0 182.022202 364.0 196.074799 590.0 197.045898 999.0 211.098999 615.0 232.777405 193.0 282.228912 165.0 316.872101 185.0 341.090302 369.0 413.580994 192.0 529.643494 174.0 553.194275 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342616 PEPMASS=1133.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 972.4922 Da; putative annotation: N/A; putative formula: C53H72N4O11S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_19:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342616 SCANS=21077 58.591702 153.0 59.012299 999.0 67.833199 145.0 71.012398 579.0 72.1567 181.0 73.028 217.0 74.189102 149.0 80.324898 149.0 83.012299 156.0 85.028198 200.0 85.801498 144.0 89.022598 370.0 92.864998 174.0 95.012199 283.0 101.023003 550.0 113.023201 545.0 115.038696 282.0 119.033798 177.0 121.4263 146.0 143.033401 372.0 179.968002 178.0 198.925995 167.0 205.070999 452.0 216.279907 171.0 451.078888 212.0 670.821228 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342617 PEPMASS=698.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 486.949 Da; putative annotation: N/A; putative formula: C12H12NO14P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:8775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342617 SCANS=21078 51.791698 31.0 59.012501 155.0 59.936001 30.0 61.9869 688.0 64.434303 31.0 71.012497 145.0 83.012398 31.0 85.028297 38.0 89.022797 207.0 92.176498 37.0 93.033302 39.0 101.023102 70.0 101.426399 30.0 104.3349 34.0 106.040802 57.0 108.0205 36.0 112.983902 47.0 113.023102 91.0 119.033897 112.0 119.945602 133.0 125.022697 40.0 129.974792 249.0 131.881699 33.0 161.044205 62.0 172.046494 37.0 179.055496 242.0 193.154404 36.0 201.016205 289.0 210.067795 37.0 211.075897 999.0 212.079193 159.0 229.815506 33.0 229.990601 40.0 235.072205 40.0 255.029602 53.0 255.996704 54.0 279.977203 50.0 327.086487 82.0 425.023987 146.0 426.026489 62.0 485.045685 70.0 536.118286 39.0 545.067078 146.0 567.045227 38.0 616.129578 40.0 630.040527 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342618 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 310.1785 Da; putative annotation: N/A; putative formula: C10H26N6O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H4:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342618 SCANS=21079 55.1553 31.0 57.6894 37.0 59.013 89.0 59.426701 32.0 60.543499 32.0 60.924999 30.0 71.013199 116.0 85.028801 40.0 87.888901 37.0 88.32 31.0 89.024101 52.0 91.920799 48.0 101.024399 111.0 111.271896 33.0 113.0243 90.0 137.024399 79.0 138.032501 40.0 153.056305 99.0 165.057098 39.0 165.091995 999.0 181.014603 152.0 182.0224 149.0 183.030197 82.0 196.039307 47.0 197.045395 706.0 201.221405 40.0 225.040695 39.0 265.591705 42.0 325.593292 41.0 326.065704 72.0 336.363403 37.0 341.088501 480.0 345.171692 117.0 360.291992 41.0 400.631012 42.0 507.181793 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342619 PEPMASS=400.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.8345 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:6784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342619 SCANS=21080 59.0135 799.0 60.993698 171.0 71.009903 200.0 73.030197 400.0 73.268204 171.0 78.9599 171.0 81.0327 200.0 83.008003 200.0 85.026497 171.0 87.0103 200.0 89.021004 799.0 89.906197 171.0 90.064903 171.0 97.031403 599.0 99.044899 171.0 101.024002 999.0 112.689598 171.0 113.027 200.0 115.043999 200.0 116.923798 171.0 119.038002 400.0 125.020798 599.0 131.034393 171.0 132.983398 171.0 141.934097 171.0 143.031296 999.0 144.732193 171.0 161.047104 599.0 163.074097 171.0 179.054001 999.0 282.949799 171.0 292.975403 200.0 300.923401 200.0 301.9263 171.0 304.939789 171.0 305.666687 171.0 306.219788 171.0 312.88089 171.0 313.102203 171.0 318.893097 200.0 320.87381 171.0 338.611115 171.0 339.200897 400.0 340.864685 200.0 352.113098 171.0 364.893188 200.0 365.046204 171.0 381.378693 171.0 382.837494 200.0 400.905701 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342620 PEPMASS=500.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 159.0293 Da; putative annotation: N/A; putative formula: C5HN7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342620 SCANS=21081 71.013702 999.0 79.957703 526.0 86.755699 252.0 89.024803 705.0 96.990303 305.0 101.024803 841.0 119.033401 284.0 204.301498 347.0 259.213806 284.0 275.076813 326.0 282.5047 484.0 338.090302 400.0 339.164215 305.0 339.597687 358.0 341.105988 410.0 341.860291 315.0 349.126404 442.0 384.189697 263.0 386.624786 231.0 402.054413 326.0 421.077393 210.0 421.133514 231.0 476.440399 221.0 500.144806 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342621 PEPMASS=190.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-8-ol (delta mass: 46.0531 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB1:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342621 SCANS=21082 112.039497 613.0 116.050301 390.0 131.037399 83.0 144.046402 999.0 190.073593 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342622 PEPMASS=621.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 146.0955 Da; putative annotation: N/A; putative formula: C8H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342622 SCANS=21083 59.012901 48.0 71.0131 38.0 83.0495 74.0 89.0243 56.0 99.081398 226.0 101.024399 22.0 113.024597 19.0 119.035103 19.0 144.992493 11.0 145.086899 999.0 179.055496 34.0 189.0923 127.0 295.133209 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342623 PEPMASS=1075.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 896.4777 Da; putative annotation: N/A; putative formula: C60H60N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342623 SCANS=21084 76.153603 12.0 83.013 67.0 85.028503 281.0 87.007698 51.0 89.023399 620.0 95.012802 127.0 97.028503 71.0 99.007797 40.0 101.015602 20.0 101.023399 595.0 113.023399 879.0 119.033699 87.0 124.015602 138.0 125.023499 138.0 131.034393 90.0 142.026199 55.0 143.0345 125.0 149.044693 75.0 161.028702 20.0 161.0448 999.0 179.056 67.0 186.6996 13.0 197.240707 12.0 217.072205 18.0 287.078613 14.0 301.120789 14.0 303.167694 47.0 323.098389 24.0 441.301788 13.0 457.332611 35.0 470.371185 13.0 511.344299 36.0 523.341919 31.0 601.375793 29.0 703.3974 15.0 709.417419 95.0 721.416992 33.0 733.416016 38.0 739.420288 23.0 751.429382 48.0 763.421326 18.0 853.46283 34.0 869.505981 15.0 871.470886 278.0 913.484314 147.0 1033.526733 33.0 1075.532715 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342624 PEPMASS=435.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 226.1213 Da; putative annotation: N/A; putative formula: C13H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:6216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342624 SCANS=21085 50.564201 47.0 59.012299 816.0 71.012299 632.0 73.027901 332.0 76.916397 46.0 85.027702 124.0 89.022903 508.0 92.1064 63.0 92.111099 129.0 96.9589 78.0 99.007301 999.0 101.022797 385.0 113.023102 270.0 119.033501 118.0 125.023499 78.0 131.033707 83.0 143.033798 73.0 149.044296 195.0 161.044907 130.0 179.055298 56.0 191.055405 241.0 209.050598 78.0 288.152191 73.0 361.463287 58.0 393.175293 192.0 425.465302 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342625 PEPMASS=349.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic TAN 1446A (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:5085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342625 SCANS=21086 65.8955 41.0 71.024498 36.0 72.6791 36.0 73.496803 35.0 76.506699 35.0 84.292397 33.0 91.545898 34.0 91.743301 38.0 94.746002 32.0 95.0495 32.0 97.028397 41.0 99.043999 87.0 107.049004 46.0 121.028 44.0 122.036003 104.0 123.043999 120.0 132.919495 38.0 135.044205 52.0 142.124496 35.0 151.0383 56.0 152.046402 49.0 163.038803 76.0 173.060196 54.0 177.018707 171.0 189.018997 123.0 193.085007 76.0 219.066299 61.0 261.149811 588.0 287.130005 278.0 287.158295 65.0 305.139801 999.0 305.173187 69.0 331.11969 237.0 349.060791 38.0 349.128815 701.0 349.166412 312.0 349.201691 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342626 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 160.053 Da; putative annotation: N/A; putative formula: C3H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T6_neg_2:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342626 SCANS=21087 59.012798 199.0 71.012802 145.0 73.028397 276.0 80.915901 210.0 83.012901 202.0 85.028603 196.0 86.000198 430.0 87.007797 999.0 93.033699 92.0 101.023598 874.0 113.023499 195.0 113.749901 77.0 146.960205 299.0 174.955704 755.0 177.055801 283.0 179.070297 266.0 191.070801 213.0 193.086395 105.0 200.388901 77.0 221.082703 123.0 225.031906 96.0 293.103607 106.0 311.114807 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342627 PEPMASS=521.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 360.0828 Da; putative annotation: N/A; putative formula: C15H16N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:37_neg_PBS:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342627 SCANS=21088 71.014 387.0 72.993301 43.0 81.4589 47.0 85.0299 94.0 89.025101 518.0 95.015297 60.0 101.025299 351.0 113.025803 999.0 119.035797 97.0 122.217697 47.0 129.020401 54.0 141.029602 46.0 143.034805 91.0 161.045105 372.0 164.797699 52.0 179.054398 953.0 179.069504 69.0 184.887405 56.0 288.036407 56.0 485.151703 390.0 521.126282 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342628 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 108.022 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086631:20190730_ZURICH_NEG_AR18_wk40:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342628 SCANS=21089 59.013302 450.0 61.9879 224.0 71.013496 406.0 72.992798 374.0 73.029198 208.0 75.008499 174.0 79.957298 937.0 80.965103 347.0 82.126503 166.0 85.0298 229.0 87.008598 371.0 89.024399 203.0 96.959801 235.0 97.029602 217.0 98.025803 171.0 101.024597 394.0 111.008797 209.0 111.045197 161.0 113.025002 195.0 115.040398 176.0 121.0662 203.0 123.045197 248.0 125.025002 311.0 125.060699 207.0 131.034698 177.0 135.045105 187.0 137.061096 262.0 139.0401 237.0 143.034897 223.0 153.056198 202.0 153.093094 158.0 155.035202 197.0 163.041504 271.0 167.035202 157.0 179.047699 193.0 181.123795 211.0 197.044601 172.0 207.032501 468.0 207.067001 184.0 207.086304 275.0 225.059692 252.0 225.112595 163.0 229.018494 232.0 243.032394 259.0 251.076797 182.0 257.048401 325.0 269.045502 206.0 287.053802 999.0 287.082092 451.0 287.110291 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342629 PEPMASS=155.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 18.036 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342629 SCANS=21090 59.0597 50.0 73.1605 66.0 79.201103 96.0 83.3004 25.0 87.080299 112.0 93.129799 163.0 95.098801 152.0 110.0606 16.0 111.097504 999.0 113.043999 440.0 127.071198 348.0 137.0737 992.0 140.079697 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342630 PEPMASS=596.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 385.4484 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_Blank02:scan:20221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342630 SCANS=21091 140.176895 82.0 150.549301 82.0 158.659195 82.0 167.104996 500.0 167.1091 565.0 211.078796 835.0 369.650604 82.0 440.397614 82.0 550.508728 999.0 550.516174 491.0 551.51947 450.0 557.307617 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342631 PEPMASS=589.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 428.364 Da; putative annotation: N/A; putative formula: C25H44N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:21580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342631 SCANS=21092 71.014603 104.0 85.031799 60.0 89.0299 77.0 101.0196 33.0 101.027298 411.0 112.7052 70.0 113.027298 166.0 119.035599 143.0 159.030594 145.0 161.043198 561.0 179.057205 88.0 277.218292 82.0 295.22879 113.0 311.210999 87.0 311.224915 173.0 409.346497 116.0 499.221497 147.0 589.196777 259.0 589.214417 281.0 589.355774 159.0 589.390625 655.0 589.402222 437.0 589.421021 999.0 589.443909 539.0 589.483276 259.0 589.523376 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342632 PEPMASS=529.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 188.1182 Da; putative annotation: N/A; putative formula: C9H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342632 SCANS=21093 57.038898 29.0 59.0177 31.0 73.029999 15.0 89.026398 52.0 99.045898 103.0 101.025497 90.0 113.0252 31.0 119.035004 40.0 123.047798 52.0 125.0243 92.0 131.034805 38.0 143.035095 60.0 149.047104 54.0 153.058701 24.0 154.069 11.0 155.037201 11.0 161.046204 379.0 161.091599 20.0 171.069199 14.0 179.056 189.0 179.108002 20.0 203.056503 37.0 205.1241 10.0 217.130295 13.0 221.064499 70.0 233.072998 57.0 261.042389 34.0 261.093414 22.0 261.110413 19.0 263.077698 298.0 265.147003 11.0 322.077087 11.0 323.099915 830.0 323.148987 19.0 324.1008 26.0 383.172607 22.0 485.216187 13.0 485.243713 110.0 529.109314 20.0 529.233582 999.0 529.303711 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342633 PEPMASS=243.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 110.048 Da; putative annotation: N/A; putative formula: C5H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342633 SCANS=21094 71.014099 208.0 72.009399 271.0 80.965599 30.0 82.030403 92.0 84.046204 16.0 88.041 43.0 99.057404 44.0 107.026199 26.0 109.042099 86.0 113.025597 13.0 113.036903 10.0 114.057198 29.0 114.996902 13.0 115.004799 285.0 127.052002 999.0 128.036102 685.0 139.087799 15.0 153.066406 14.0 155.082001 146.0 155.118698 38.0 181.096695 48.0 181.132904 11.0 199.071106 190.0 199.107498 31.0 225.051804 57.0 243.020996 13.0 243.0625 489.0 243.098404 65.0 243.134705 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342634 PEPMASS=308.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 79.9459 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342634 SCANS=21095 64.951202 52.0 65.3787 43.0 72.988503 44.0 72.991798 416.0 74.023598 86.0 74.733398 39.0 78.957603 104.0 80.963699 110.0 82.284698 41.0 84.044197 59.0 88.038902 57.0 90.000397 117.0 93.033401 51.0 96.9589 231.0 101.070801 43.0 102.170303 39.0 106.579597 38.0 110.070801 38.0 116.070396 55.0 119.049004 61.0 121.028603 104.0 123.044098 169.0 125.035004 39.0 127.050201 175.0 128.034103 577.0 139.050201 41.0 141.065201 45.0 141.103195 43.0 149.0233 59.0 151.039001 995.0 153.000504 77.0 154.061707 47.0 155.016098 63.0 163.039307 44.0 167.016296 99.0 167.045105 61.0 180.065903 329.0 195.029404 217.0 198.982895 46.0 205.011505 43.0 210.922394 39.0 212.819504 41.0 219.026398 42.0 219.080307 46.0 221.094803 75.0 229.017303 999.0 229.946594 38.0 264.3172 38.0 270.969086 125.0 272.967102 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342635 PEPMASS=623.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 448.3943 Da; putative annotation: N/A; putative formula: C28H53N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342635 SCANS=21096 52.7248 11.0 57.0341 21.0 59.013599 201.0 70.973 15.0 71.013802 266.0 72.992996 50.0 73.029404 12.0 75.008698 156.0 78.959099 53.0 79.957298 148.0 80.965103 65.0 85.029404 313.0 87.008598 91.0 89.024002 15.0 95.013802 82.0 96.960098 78.0 99.008698 163.0 103.003899 55.0 111.009003 15.0 113.0243 507.0 113.032204 17.0 115.920197 13.0 117.019699 47.0 129.019806 50.0 149.061005 75.0 150.068497 373.0 152.996201 12.0 157.014496 16.0 163.076706 139.0 164.084396 54.0 175.024902 187.0 175.037094 12.0 178.100693 71.0 179.108597 45.0 296.618713 22.0 432.361389 85.0 446.377991 66.0 447.388306 218.0 449.931793 15.0 623.419983 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342636 PEPMASS=323.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0321 Da; putative annotation: Massbank:PR307117 trans-Caffeic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098408_n:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342636 SCANS=21097 57.033001 11.0 59.012402 51.0 71.012199 27.0 73.027901 11.0 78.957397 16.0 85.027802 42.0 89.022797 27.0 96.958504 14.0 97.028 28.0 99.043602 13.0 101.022903 19.0 107.048698 17.0 131.033798 45.0 133.028 45.0 135.0439 611.0 151.038803 12.0 161.023407 999.0 161.043503 172.0 167.020096 18.0 179.034103 689.0 233.081207 11.0 235.097504 10.0 248.334 10.0 255.086807 13.0 283.004486 10.0 311.310089 11.0 323.077515 627.0 323.111694 42.0 323.19809 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342637 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 194.1306 Da; putative annotation: 9,10-Dihydrojasmonic acid; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:6106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342637 SCANS=21098 51.542301 78.0 57.0331 103.0 59.012501 999.0 69.2827 97.0 69.715302 92.0 71.012604 120.0 72.991798 133.0 78.045502 84.0 85.028099 475.0 87.090202 121.0 99.007301 176.0 102.471802 119.0 108.457603 97.0 113.022903 378.0 140.945694 99.0 211.133102 223.0 232.207504 111.0 306.761597 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342638 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 108.0576 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D12:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342638 SCANS=21099 57.033901 118.0 59.0131 988.0 68.079803 123.0 71.013 181.0 71.152603 104.0 82.9823 120.0 83.049797 228.0 85.028503 214.0 87.044403 181.0 97.029297 458.0 99.044899 140.0 109.0653 201.0 115.7752 146.0 125.060898 329.0 125.072304 133.0 153.092102 389.0 161.867798 166.0 195.103394 313.0 197.082108 345.0 213.113693 337.0 239.092606 147.0 257.102692 999.0 257.141693 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342639 PEPMASS=286.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benserazide (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342639 SCANS=21100 60.492401 15.0 61.469101 14.0 62.925598 17.0 71.175499 15.0 73.930603 16.0 76.487 16.0 88.040298 197.0 101.071999 19.0 123.056099 22.0 124.040497 39.0 128.034897 42.0 141.067001 51.0 145.061996 20.0 155.082993 25.0 167.046097 623.0 212.104294 129.0 238.082901 28.0 250.561005 21.0 256.066193 41.0 256.093811 999.0 268.169403 18.0 286.060394 20.0 286.104889 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342640 PEPMASS=927.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 746.4081 Da; putative annotation: N/A; putative formula: C50H54N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342640 SCANS=21101 71.012398 56.0 73.028198 38.0 81.104698 15.0 83.012497 35.0 85.028503 38.0 87.007599 17.0 89.023201 91.0 101.023201 999.0 102.026604 71.0 103.038902 124.0 113.023201 67.0 115.0392 22.0 119.0336 52.0 125.022797 25.0 131.0336 37.0 143.033997 253.0 144.036896 40.0 145.049606 54.0 157.778702 17.0 163.060394 652.0 164.063202 89.0 205.071304 180.0 206.074905 43.0 247.082504 533.0 248.085999 124.0 265.092712 67.0 266.095703 23.0 307.103302 91.0 308.108002 37.0 393.140808 25.0 394.144806 24.0 453.161896 74.0 454.169403 27.0 471.170502 146.0 472.176208 77.0 495.248901 18.0 571.528015 21.0 651.241699 18.0 783.668213 19.0 881.483215 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342641 PEPMASS=506.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 417.1487 Da; putative annotation: N/A; putative formula: C17H28N3O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:5448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342641 SCANS=21102 58.0056 105.0 58.005798 91.0 59.012901 96.0 59.0131 194.0 59.013401 298.0 59.013599 294.0 59.013802 187.0 59.014 87.0 71.012901 264.0 71.013199 586.0 71.013496 934.0 71.013802 999.0 71.014 671.0 71.014297 344.0 71.014603 101.0 72.992599 142.0 72.992897 202.0 72.993202 178.0 72.9935 108.0 85.0289 129.0 85.029198 216.0 85.029602 261.0 85.029999 191.0 85.030296 107.0 89.023399 136.0 89.023804 302.0 89.0242 481.0 89.024597 508.0 89.025002 339.0 89.025398 174.0 101.0233 132.0 101.023804 253.0 101.0243 370.0 101.024696 334.0 101.0252 207.0 101.025703 90.0 113.023804 126.0 113.024399 169.0 113.024902 135.0 113.025497 80.0 119.0336 76.0 119.034203 140.0 119.034897 197.0 119.0355 169.0 119.036102 102.0 149.044998 114.0 149.045898 123.0 149.046707 83.0 179.055603 82.0 179.056702 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342642 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 173.2032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342642 SCANS=21103 108.048203 225.0 127.947403 242.0 136.622498 184.0 196.287506 183.0 204.435806 115.0 212.214706 463.0 223.747192 453.0 235.256302 124.0 236.141907 234.0 237.220398 999.0 238.184097 352.0 239.228195 405.0 241.244507 120.0 263.248688 491.0 263.946686 198.0 281.275513 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342643 PEPMASS=272.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 81.9901 Da; putative annotation: N/A; putative formula: CH-2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342643 SCANS=21104 59.008499 285.0 61.9837 666.0 83.042198 285.0 84.004204 285.0 85.022301 285.0 86.067299 285.0 88.558502 285.0 110.018799 285.0 128.045303 333.0 131.036407 999.0 144.040497 666.0 146.054703 999.0 147.6539 285.0 151.026901 333.0 172.033905 285.0 182.025696 285.0 184.025894 285.0 186.042801 285.0 190.055206 285.0 199.969406 333.0 209.110199 285.0 212.024399 333.0 228.057602 666.0 272.085999 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342644 PEPMASS=383.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 176.0073 Da; putative annotation: N/A; putative formula: C4H4N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342644 SCANS=21105 105.032997 27.0 133.028107 93.0 135.043701 60.0 137.023102 23.0 147.007706 42.0 149.023499 61.0 161.023407 52.0 163.002808 32.0 164.009903 15.0 176.0103 23.0 177.018295 999.0 178.024399 11.0 179.033997 93.0 191.070801 22.0 192.004593 11.0 207.065399 684.0 238.993301 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342645 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 78.4119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S083:scan:7918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342645 SCANS=21106 121.028702 60.0 122.037697 70.0 123.008904 86.0 123.046402 125.0 150.031906 213.0 151.035095 62.0 163.0784 63.0 165.058197 248.0 166.064499 157.0 181.092804 123.0 218.993607 61.0 225.078293 999.0 226.083405 233.0 298.1315 63.0 301.145508 96.0 303.144287 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342646 PEPMASS=1069.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 876.2475 Da; putative annotation: N/A; putative formula: C42H32N14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342646 SCANS=21107 70.489601 31.0 71.014297 56.0 72.993301 67.0 73.0298 63.0 78.329597 26.0 78.919098 143.0 84.708099 28.0 85.0298 110.0 87.008904 182.0 89.024498 29.0 96.952499 47.0 96.960403 999.0 101.024902 53.0 110.462097 28.0 110.976501 37.0 113.024803 290.0 115.004303 87.0 129.020004 35.0 131.035706 83.0 157.014999 90.0 161.045502 36.0 175.025696 226.0 193.035797 67.0 241.002594 50.0 270.636505 29.0 273.942596 33.0 335.855988 30.0 348.431702 28.0 351.056396 66.0 375.858002 32.0 387.898285 30.0 527.094177 36.0 541.107483 54.0 717.144287 30.0 854.739197 30.0 1069.280396 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342647 PEPMASS=519.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 58.0427 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342647 SCANS=21108 57.0336 637.0 59.012901 936.0 71.012703 392.0 71.049202 372.0 72.992104 522.0 73.028503 517.0 79.956398 373.0 80.964302 687.0 83.049301 355.0 85.028503 507.0 85.064796 255.0 87.007797 515.0 87.044098 438.0 95.049103 360.0 96.959099 520.0 97.028503 269.0 97.064903 328.0 99.044197 384.0 107.0495 231.0 109.028801 210.0 109.065102 521.0 111.044197 340.0 111.0802 266.0 113.023499 293.0 113.059799 351.0 115.039299 228.0 121.065399 297.0 123.044296 271.0 123.080597 364.0 125.059799 488.0 127.039497 232.0 127.075699 209.0 135.080704 334.0 137.060104 385.0 137.096497 368.0 139.075607 345.0 149.060501 244.0 149.096405 316.0 151.075897 302.0 153.054703 277.0 163.075699 208.0 163.112396 229.0 165.091797 284.0 177.092194 323.0 179.107803 236.0 191.107803 239.0 207.139008 217.0 457.2547 240.0 475.268311 384.0 519.27063 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342648 PEPMASS=514.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 335.1438 Da; putative annotation: N/A; putative formula: C21H22NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342648 SCANS=21109 59.0135 60.0 70.0709 16.0 71.013702 45.0 73.258102 16.0 78.831802 16.0 88.040298 242.0 89.0243 225.0 92.0616 22.0 98.669701 17.0 101.0243 65.0 112.2089 19.0 113.0242 51.0 119.034599 121.0 130.061996 285.0 130.764496 18.0 135.227295 18.0 143.035294 38.0 149.045807 22.0 161.0457 96.0 179.055801 386.0 182.144302 19.0 221.066605 999.0 221.973404 21.0 263.076996 189.0 281.088806 81.0 303.714905 19.0 355.700989 17.0 377.084503 26.0 393.226715 21.0 407.076385 20.0 445.696198 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342649 PEPMASS=481.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 114.0209 Da; putative annotation: N/A; putative formula: CH3N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_1:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342649 SCANS=21110 57.033501 209.0 59.012699 411.0 69.033302 224.0 71.012802 297.0 72.992104 713.0 73.028397 512.0 75.007401 282.0 79.9562 307.0 80.963997 236.0 85.028603 302.0 87.007698 452.0 97.028099 331.0 99.007599 218.0 109.0289 230.0 109.064102 191.0 110.024597 186.0 111.0075 227.0 111.044296 264.0 112.039398 184.0 113.0233 266.0 115.038803 254.0 121.065002 233.0 123.044098 268.0 125.023399 210.0 125.060501 259.0 127.039703 235.0 135.044205 234.0 137.060104 222.0 149.060303 222.0 151.039398 225.0 151.0755 186.0 175.076004 265.0 189.055298 240.0 191.0728 227.0 197.097305 191.0 199.076401 269.0 201.091904 245.0 215.106598 214.0 217.087097 191.0 225.984299 203.0 226.006607 202.0 229.086304 196.0 255.103394 265.0 271.134308 215.0 299.131104 199.0 303.12619 193.0 331.118286 196.0 405.11911 222.0 437.141602 266.0 481.1362 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342650 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 60.0083 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D3_NEG:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342650 SCANS=21111 56.197498 38.0 60.608799 37.0 66.686203 46.0 69.696701 44.0 71.013199 45.0 73.0289 665.0 79.253098 43.0 86.024101 64.0 101.023598 86.0 108.271202 37.0 112.353104 40.0 112.707901 41.0 120.011703 682.0 131.033997 72.0 133.049698 68.0 134.027298 903.0 161.037094 66.0 161.044601 999.0 170.529404 43.0 173.471497 45.0 221.058807 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342651 PEPMASS=588.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 409.842 Da; putative annotation: N/A; putative formula: C6H2O13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342651 SCANS=21112 51.2323 53.0 52.434601 54.0 56.369202 72.0 57.390099 54.0 59.013199 146.0 59.570499 68.0 60.823799 63.0 69.316002 54.0 71.013397 102.0 79.983597 51.0 83.25 57.0 84.008904 999.0 87.008698 59.0 88.926003 53.0 89.0243 802.0 92.883797 63.0 96.875504 494.0 101.024498 144.0 102.028198 57.0 112.985901 361.0 113.024498 153.0 119.0354 112.0 122.953499 62.0 143.034897 69.0 161.045898 106.0 174.483002 63.0 179.056 866.0 180.059906 147.0 221.066895 419.0 222.070602 153.0 227.070496 107.0 228.489197 70.0 248.961304 135.0 252.187393 58.0 298.644989 65.0 335.006195 66.0 346.599609 71.0 357.211487 59.0 359.194885 63.0 387.783112 65.0 503.162415 85.0 504.166809 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342652 PEPMASS=355.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 126.0083 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m3:scan:2599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342652 SCANS=21113 68.989899 142.0 70.988701 110.0 71.843697 102.0 92.994202 308.0 94.992996 119.0 96.959198 147.0 99.925201 133.0 111.004997 96.0 115.919502 99.0 116.927902 158.0 116.995201 166.0 118.922897 114.0 128.9953 135.0 140.994904 400.0 154.992096 130.0 161.001602 108.0 171.006104 124.0 178.992493 312.0 182.988098 107.0 188.996399 139.0 190.992401 797.0 200.996506 110.0 202.992004 132.0 204.990097 422.0 206.987793 112.0 207.005402 99.0 209.002502 142.0 210.998901 999.0 222.996796 97.0 224.996201 136.0 228.989304 583.0 229.009598 97.0 231.005997 873.0 232.9841 109.0 248.996597 308.0 251.011902 501.0 252.989502 118.0 256.984589 133.0 266.986694 364.0 270.977814 126.0 272.995697 96.0 274.995087 172.0 295.00351 150.0 314.984314 144.0 316.983704 105.0 334.996307 99.0 353.208008 371.0 353.346008 118.0 354.983002 99.0 355.158691 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342653 PEPMASS=328.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 149.049 Da; putative annotation: N/A; putative formula: C8H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342653 SCANS=21114 58.029999 65.0 94.360397 50.0 112.040703 52.0 112.986198 173.0 124.040604 49.0 124.955902 57.0 125.873802 61.0 126.412804 51.0 127.870697 87.0 143.047501 51.0 150.056595 75.0 151.041107 88.0 152.035904 117.0 154.051407 60.0 164.836899 68.0 166.051498 277.0 168.067902 113.0 178.051895 102.0 179.036102 103.0 180.031006 70.0 190.053101 74.0 192.066696 105.0 196.062607 684.0 200.056702 81.0 208.062897 142.0 220.0634 105.0 238.072998 999.0 262.072815 154.0 281.855408 128.0 284.947296 86.0 287.06311 58.0 289.925903 85.0 328.006989 55.0 328.109009 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342654 PEPMASS=500.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 304.949 Da; putative annotation: N/A; putative formula: C9H7NO5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342654 SCANS=21115 59.012501 901.0 61.987099 220.0 68.994499 118.0 71.012497 450.0 72.007698 135.0 72.991699 320.0 73.028099 126.0 75.007301 798.0 82.028503 283.0 85.028 492.0 87.007301 462.0 89.023003 390.0 89.034103 770.0 96.958603 247.0 99.007401 182.0 101.023003 210.0 113.023102 781.0 117.018097 128.0 119.0336 154.0 126.018303 552.0 128.033798 288.0 129.018097 160.0 131.033905 117.0 132.0401 786.0 135.028702 999.0 144.029205 230.0 149.044296 137.0 151.005997 162.0 161.044495 202.0 165.039795 343.0 175.046402 173.0 179.055695 535.0 182.027802 194.0 191.055603 420.0 195.050201 483.0 232.924194 182.0 254.906296 246.0 274.8815 717.0 275.881592 137.0 290.987 126.0 292.892914 303.0 302.987396 129.0 314.875397 243.0 370.869598 309.0 392.851593 374.0 412.824097 371.0 413.825897 126.0 414.826508 159.0 434.806396 398.0 473.284088 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342655 PEPMASS=341.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 146.0563 Da; putative annotation: N/A; putative formula: C10H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342655 SCANS=21116 71.015404 57.0 75.008102 369.0 85.028397 94.0 101.023003 68.0 113.023499 199.0 119.034599 56.0 150.051804 42.0 161.046295 130.0 164.054092 327.0 165.060196 263.0 177.042801 91.0 195.048492 999.0 297.051788 235.0 341.037811 126.0 341.081787 252.0 341.110504 377.0 341.133301 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342656 PEPMASS=175.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADONITOL (delta mass: 23.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342656 SCANS=21117 55.018002 23.0 57.033699 16.0 59.013 153.0 61.1884 10.0 62.7934 11.0 71.013199 108.0 73.028603 19.0 78.891899 11.0 83.0131 21.0 85.029198 22.0 85.719902 11.0 89.023903 36.0 89.090302 14.0 91.039703 134.0 101.024101 662.0 101.030899 26.0 131.034897 169.0 133.050507 999.0 133.065598 17.0 136.5457 12.0 143.012299 31.0 175.039398 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342657 PEPMASS=385.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 222.0779 Da; putative annotation: N/A; putative formula: C8H19N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342657 SCANS=21118 34.971699 200.0 59.010899 999.0 71.008202 200.0 72.989998 171.0 75.010201 171.0 83.007401 171.0 85.759697 171.0 89.0243 400.0 100.038399 171.0 101.0233 400.0 111.010902 171.0 113.0159 200.0 119.034203 400.0 120.973999 171.0 125.023201 171.0 128.642807 171.0 140.583694 171.0 141.020599 171.0 160.5811 171.0 161.042694 799.0 163.060699 200.0 179.062393 200.0 188.990494 171.0 205.086594 200.0 220.077194 171.0 262.092987 171.0 281.199493 171.0 283.263 171.0 307.101898 171.0 310.143585 171.0 325.125702 400.0 325.298004 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342658 PEPMASS=319.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 166.0634 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:69:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342658 SCANS=21119 70.904503 29.0 72.228699 28.0 83.014397 114.0 109.030701 63.0 112.987297 181.0 120.022697 34.0 125.024902 801.0 134.195007 31.0 137.024902 216.0 149.023499 41.0 151.003296 178.0 153.018707 791.0 154.746399 29.0 164.010605 999.0 168.379303 31.0 188.774307 33.0 240.041595 49.0 268.038513 149.0 269.431396 29.0 283.06131 34.0 286.050415 58.0 301.072113 514.0 315.225586 30.0 319.082489 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342659 PEPMASS=351.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 158.0746 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342659 SCANS=21120 59.012901 174.0 59.013302 196.0 59.013699 156.0 71.012299 396.0 71.012901 698.0 71.013397 935.0 71.014 741.0 71.014603 427.0 72.991997 269.0 72.992599 416.0 72.993202 386.0 72.993797 243.0 85.027603 347.0 85.028397 682.0 85.029099 999.0 85.0298 896.0 85.030602 550.0 85.031303 229.0 99.025803 149.0 99.026802 142.0 113.021599 176.0 113.022797 383.0 113.023903 606.0 113.025002 618.0 113.026199 398.0 113.027298 193.0 115.017899 155.0 115.019096 346.0 115.020302 549.0 115.0215 546.0 115.022598 340.0 115.023804 151.0 129.034698 308.0 129.036102 493.0 129.037399 490.0 129.038803 304.0 193.031097 201.0 193.033707 349.0 193.036194 424.0 193.038803 305.0 193.041306 164.0 201.056107 152.0 201.058807 160.0 291.084503 159.0 291.089203 184.0 291.093903 156.0 351.100311 209.0 351.106506 346.0 351.112793 387.0 351.118988 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342660 PEPMASS=579.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 238.0925 Da; putative annotation: N/A; putative formula: C7H10N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8364:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342660 SCANS=21121 71.015999 23.0 76.566399 11.0 98.976501 11.0 99.008698 22.0 101.023399 38.0 104.649803 20.0 109.641403 10.0 119.034203 33.0 125.026001 47.0 131.040894 12.0 143.034698 82.0 149.046204 26.0 161.025208 51.0 161.0439 65.0 176.048599 44.0 179.034103 143.0 179.057205 220.0 191.071503 30.0 194.058899 358.0 203.054703 14.0 209.083206 999.0 221.0672 199.0 223.714294 11.0 245.066193 27.0 263.075409 101.0 323.099304 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342661 PEPMASS=385.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 44.0034 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342661 SCANS=21122 71.013199 913.0 71.061897 90.0 71.292297 171.0 71.426697 100.0 72.992996 224.0 75.0084 333.0 81.034798 157.0 85.0298 633.0 85.404198 133.0 86.995003 100.0 88.011398 219.0 89.027 181.0 91.054802 999.0 91.129303 90.0 98.9627 119.0 99.009201 238.0 99.074898 128.0 99.127602 90.0 101.023903 295.0 113.022598 466.0 113.409698 109.0 115.001404 128.0 115.338997 90.0 115.442101 90.0 117.110802 100.0 119.034599 228.0 135.075897 190.0 163.204697 95.0 191.024506 152.0 191.041199 100.0 191.251205 152.0 191.424103 90.0 231.052307 319.0 249.062195 162.0 250.783493 247.0 267.073395 414.0 268.075806 680.0 335.149811 228.0 335.175415 95.0 341.111511 352.0 343.631195 105.0 385.113403 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342662 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 302.0802 Da; putative annotation: N/A; putative formula: C17H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ117_neg_1:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342662 SCANS=21123 51.740601 168.0 56.784401 150.0 57.033298 226.0 59.009499 148.0 59.012798 626.0 69.033401 179.0 69.279999 154.0 71.012802 216.0 72.991898 433.0 73.028503 463.0 78.918404 158.0 80.964302 185.0 83.048897 172.0 85.028397 331.0 87.0075 558.0 87.043999 197.0 96.959198 897.0 109.0644 249.0 109.531502 172.0 111.0438 278.0 116.928101 294.0 123.0438 231.0 127.038902 190.0 137.060303 181.0 154.229294 172.0 173.096405 159.0 177.0914 220.0 185.095596 197.0 197.078003 173.0 219.051895 999.0 303.13739 203.0 465.646088 170.0 477.141693 231.0 495.151398 313.0 530.985107 166.0 539.149597 963.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342663 PEPMASS=884.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 625.5455 Da; putative annotation: N/A; putative formula: C42H67N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:11517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342663 SCANS=21124 59.0135 57.0 78.958702 625.0 78.964302 17.0 78.966797 16.0 96.969299 149.0 134.985504 14.0 140.011902 14.0 152.995605 439.0 153.998901 23.0 205.196396 26.0 206.199707 12.0 223.001404 201.0 224.005005 27.0 241.0121 950.0 242.015701 149.0 259.022797 87.0 259.2435 81.0 260.026398 15.0 260.247009 36.0 269.248993 90.0 281.248993 999.0 282.252411 605.0 283.264313 118.0 297.038605 87.0 298.042511 24.0 303.23349 796.0 304.197205 11.0 304.236786 404.0 304.277405 12.0 315.0495 46.0 316.051514 13.0 417.242096 141.0 418.245514 115.0 419.256989 19.0 435.251801 14.0 439.2258 17.0 579.296082 61.0 580.299316 81.0 597.303406 11.0 598.308472 13.0 601.278809 14.0 602.284607 13.0 752.518677 10.0 884.53949 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342664 PEPMASS=885.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 724.3023 Da; putative annotation: N/A; putative formula: C43H36N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342664 SCANS=21125 50.9715 384.0 69.384804 344.0 71.012497 450.0 73.027901 356.0 73.139603 302.0 83.0121 398.0 91.231598 335.0 97.027298 427.0 101.022697 999.0 113.023102 463.0 138.751907 366.0 146.927307 429.0 149.882599 329.0 157.305695 399.0 161.044403 807.0 190.4422 388.0 202.4021 427.0 219.087296 481.0 250.065201 371.0 279.1091 677.0 298.944305 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342665 PEPMASS=837.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.4504 Da; putative annotation: N/A; putative formula: C40H62N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-SA3-CC:scan:8063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342665 SCANS=21126 61.855 104.0 71.012398 215.0 72.991402 164.0 75.007301 147.0 80.9636 802.0 82.1325 116.0 85.027901 418.0 85.814598 101.0 100.335899 126.0 101.023102 169.0 103.002296 155.0 107.191002 176.0 113.023102 968.0 116.9814 130.0 136.656296 118.0 164.985199 246.0 167.437897 133.0 175.023193 278.0 185.286896 115.0 189.654999 123.0 193.035706 125.0 225.007004 504.0 277.218201 121.0 287.547699 136.0 530.581787 126.0 554.460327 162.0 701.156616 139.0 726.148621 145.0 837.486511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342666 PEPMASS=272.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 86.0375 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:11272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342666 SCANS=21127 125.872498 236.0 141.870605 42.0 144.1017 42.0 171.070007 448.0 184.074997 48.0 185.082794 107.0 186.092606 999.0 228.097595 119.0 228.1129 80.0 228.136307 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342667 PEPMASS=302.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Val (delta mass: 99.068 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342667 SCANS=21128 115.083702 43.0 115.092003 14.0 116.069702 364.0 125.066498 22.0 127.090698 60.0 129.1026 485.0 139.0802 125.0 141.097397 79.0 155.084396 124.0 160.838699 34.0 176.045807 35.0 228.023407 120.0 228.169693 260.0 242.074799 82.0 272.1604 999.0 284.162415 67.0 302.071686 46.0 302.167389 23.0 302.179688 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342668 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342668 SCANS=21129 41.000999 117.0 42.8895 50.0 43.018501 235.0 44.9958 355.0 45.571701 50.0 50.015499 50.0 55.016701 117.0 57.032101 176.0 58.004101 117.0 58.836601 50.0 59.012402 999.0 59.144199 50.0 59.5448 50.0 59.818401 50.0 60.128601 50.0 61.1991 50.0 69.030701 59.0 71.011002 584.0 73.030197 388.0 79.016098 50.0 81.031403 50.0 83.010498 117.0 84.021301 117.0 84.219803 50.0 85.0252 235.0 85.998596 426.0 87.007698 451.0 88.2892 50.0 88.6408 50.0 88.781097 50.0 89.026199 50.0 95.012497 235.0 97.028603 59.0 99.004303 117.0 100.099403 50.0 101.022499 957.0 111.004097 50.0 113.025497 117.0 116.007698 50.0 129.020004 50.0 134.038803 50.0 155.035004 50.0 157.036301 50.0 159.037994 50.0 176.996902 50.0 221.155396 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342669 PEPMASS=712.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 551.4898 Da; putative annotation: N/A; putative formula: C38H65NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:QCmix:scan:5081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342669 SCANS=21130 71.014 826.0 83.014503 54.0 85.029999 96.0 89.025101 999.0 95.014702 48.0 101.025398 802.0 106.392601 49.0 113.025803 410.0 119.035797 429.0 120.682999 48.0 125.024803 48.0 134.932602 59.0 143.034805 96.0 179.053696 69.0 225.222107 417.0 235.207108 50.0 242.057404 42.0 247.714005 48.0 253.216797 54.0 271.22821 100.0 278.250092 93.0 296.259186 72.0 532.476624 459.0 550.485901 256.0 614.986084 51.0 712.539185 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342670 PEPMASS=424.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342670 SCANS=21131 50.9618 24.0 57.534 29.0 59.009899 28.0 59.012501 344.0 60.255299 21.0 64.214699 27.0 65.4617 26.0 65.476799 27.0 66.033501 27.0 69.1064 22.0 71.012497 271.0 71.7882 23.0 72.007797 231.0 82.027901 27.0 84.007698 37.0 84.0439 55.0 85.028099 46.0 86.0233 116.0 87.165001 30.0 89.023003 477.0 96.043999 105.0 98.059799 113.0 100.039001 44.0 101.023003 212.0 102.300201 28.0 108.044098 357.0 113.022797 122.0 119.033897 131.0 119.2183 23.0 121.757202 26.0 124.039398 36.0 126.054802 999.0 128.070099 50.0 138.054901 219.0 147.331299 26.0 156.054504 19.0 156.065399 931.0 170.374405 27.0 181.915894 24.0 200.056107 166.0 214.071503 153.0 220.399399 35.0 408.507111 34.0 409.093903 31.0 424.146088 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342671 PEPMASS=581.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 384.1775 Da; putative annotation: N/A; putative formula: C24H24N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342671 SCANS=21132 59.012501 141.0 71.012497 81.0 72.991501 15.0 73.028099 60.0 83.0121 27.0 85.027901 26.0 89.023003 59.0 95.012604 17.0 97.027702 18.0 101.023003 59.0 109.027802 38.0 109.999298 20.0 111.007401 32.0 113.022903 42.0 119.0336 16.0 121.028198 146.0 123.0075 44.0 125.023102 22.0 125.994598 20.0 127.001999 32.0 135.043793 153.0 136.986496 29.0 137.023193 176.0 137.994598 30.0 139.002502 67.0 139.038895 23.0 153.018295 65.0 153.054596 329.0 155.033905 17.0 166.997498 29.0 169.013 26.0 179.033905 27.0 181.013199 166.0 182.020996 159.0 183.028793 141.0 196.036896 70.0 197.044693 999.0 198.048004 23.0 211.060196 123.0 224.031403 56.0 225.039307 52.0 239.055603 434.0 269.066406 48.0 271.046997 19.0 285.035187 47.0 285.06311 30.0 299.076691 75.0 493.170807 56.0 507.185913 105.0 581.222412 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342672 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 274.121 Da; putative annotation: N/A; putative formula: C9H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_099:scan:3665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342672 SCANS=21133 57.033501 584.0 57.512901 197.0 59.012699 999.0 65.830299 166.0 68.877403 154.0 71.013496 203.0 72.991898 179.0 73.028297 352.0 83.048897 414.0 85.029297 175.0 87.007301 312.0 97.028099 251.0 109.064598 343.0 111.044197 317.0 113.021896 267.0 115.038498 227.0 116.926102 186.0 123.044098 240.0 123.081001 199.0 125.059799 217.0 125.095901 176.0 135.0802 222.0 137.095398 161.0 151.0737 235.0 178.287704 186.0 179.105499 243.0 194.410202 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342673 PEPMASS=881.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 688.3831 Da; putative annotation: N/A; putative formula: C31H56N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342673 SCANS=21134 68.895103 82.0 71.012901 180.0 72.992203 255.0 85.028603 315.0 87.008202 118.0 89.023399 97.0 91.605904 93.0 99.007698 98.0 103.002502 142.0 113.023804 548.0 126.389099 89.0 126.622101 92.0 129.914795 91.0 139.070908 92.0 146.800201 92.0 157.0298 99.0 193.035095 306.0 270.232391 94.0 303.370789 999.0 328.028412 90.0 351.057007 770.0 376.823792 88.0 388.671387 88.0 538.479797 95.0 715.087402 96.0 844.36322 102.0 871.208984 107.0 881.41571 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342674 PEPMASS=505.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 326.2616 Da; putative annotation: N/A; putative formula: C16H34N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342674 SCANS=21135 59.012299 564.0 71.012398 417.0 72.991302 316.0 79.955803 426.0 85.442802 275.0 88.805901 257.0 89.023003 890.0 101.023003 650.0 102.955101 336.0 119.033699 456.0 213.074799 297.0 293.085205 273.0 311.167786 708.0 325.257385 285.0 505.322693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342675 PEPMASS=523.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 314.1724 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342675 SCANS=21136 57.033901 52.0 59.013199 699.0 59.199001 25.0 69.3843 34.0 71.013298 618.0 72.992599 51.0 73.029099 210.0 83.013397 101.0 85.029099 316.0 89.0242 58.0 92.068199 35.0 95.013702 85.0 99.008598 88.0 101.0243 551.0 111.475502 39.0 113.0243 300.0 126.017899 36.0 131.034698 181.0 147.025803 31.0 152.425003 32.0 159.028793 40.0 161.045807 160.0 297.395508 36.0 331.175812 999.0 386.1185 35.0 463.218414 753.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342676 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342676 SCANS=21137 53.049 65.0 59.012501 493.0 71.012398 244.0 75.007301 658.0 78.957603 233.0 79.9562 69.0 80.963799 96.0 86.5681 68.0 87.007301 87.0 89.023598 84.0 101.0233 115.0 125.022797 145.0 184.457703 71.0 187.768997 68.0 206.321793 73.0 237.006302 84.0 237.039398 133.0 237.060806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342677 PEPMASS=500.738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 307.7025 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342677 SCANS=21138 95.013702 62.0 99.044296 382.0 100.013702 28.0 101.0243 441.0 102.028 68.0 103.004303 81.0 103.026901 45.0 103.039597 35.0 104.030197 31.0 105.010803 37.0 109.068703 37.0 112.985603 26.0 113.024002 223.0 115.029503 32.0 119.034203 26.0 123.043404 45.0 125.022797 43.0 131.035797 95.0 133.0159 43.0 171.397003 30.0 175.025604 85.0 193.034897 382.0 193.212402 26.0 194.040802 35.0 206.072495 55.0 258.157104 40.0 263.179901 26.0 305.196899 26.0 306.187592 26.0 307.096893 27.0 330.158203 35.0 339.183594 100.0 339.681305 47.0 345.15921 47.0 346.169708 999.0 346.673004 381.0 347.024689 31.0 347.173187 189.0 347.681 35.0 347.970703 25.0 362.940491 66.0 391.302795 32.0 392.306488 67.0 393.315002 92.0 400.285889 31.0 452.259186 37.0 453.160309 29.0 455.31781 97.0 456.319305 91.0 499.222504 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342678 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 178.0996 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342678 SCANS=21139 57.0336 262.0 59.012798 465.0 69.033699 189.0 71.013 285.0 72.992302 685.0 73.028503 607.0 75.007896 445.0 83.012901 134.0 85.028397 421.0 87.007698 512.0 87.044098 200.0 95.049301 191.0 97.028702 305.0 99.007896 196.0 99.044296 315.0 101.023499 221.0 107.0494 157.0 109.028702 182.0 109.065201 186.0 111.0439 186.0 113.023598 175.0 113.0597 149.0 123.044296 206.0 125.023903 201.0 125.060204 175.0 127.039398 217.0 129.054199 146.0 135.080704 224.0 137.060501 199.0 139.0392 168.0 141.054901 163.0 149.060104 219.0 151.076004 233.0 153.054901 175.0 163.076294 269.0 165.055603 144.0 177.091995 228.0 179.071899 160.0 189.091507 135.0 191.071396 158.0 191.107605 184.0 218.837097 807.0 219.102905 200.0 231.102997 132.0 233.117599 168.0 303.135406 166.0 337.132111 158.0 383.135101 149.0 397.150208 151.0 415.155914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342679 PEPMASS=714.551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 553.5052 Da; putative annotation: N/A; putative formula: C38H67NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_11:scan:3202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342679 SCANS=21140 71.012299 542.0 79.393799 21.0 80.013802 20.0 85.027603 80.0 89.022697 623.0 101.022797 600.0 111.0093 22.0 113.022797 316.0 119.033401 362.0 143.033707 40.0 149.043594 32.0 149.619095 20.0 161.044403 35.0 179.054306 117.0 201.227203 34.0 225.221207 211.0 237.219894 33.0 253.2164 44.0 271.225098 37.0 280.263702 98.0 296.25769 37.0 384.786713 21.0 393.5737 21.0 414.597687 25.0 534.486572 749.0 552.497925 439.0 655.229492 21.0 714.549805 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342680 PEPMASS=572.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 379.1841 Da; putative annotation: N/A; putative formula: C16H29NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342680 SCANS=21141 59.012699 510.0 71.012802 471.0 72.992104 710.0 82.049202 322.0 89.023499 446.0 100.170197 329.0 104.572197 318.0 113.0233 702.0 128.034195 858.0 188.092606 978.0 193.035202 999.0 226.8414 325.0 245.689697 291.0 297.557587 326.0 331.949707 282.0 337.078888 582.0 340.491302 281.0 355.088989 638.0 494.479706 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342681 PEPMASS=346.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.1505 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342681 SCANS=21142 53.473099 54.0 59.012901 73.0 65.022102 55.0 73.3265 54.0 74.023697 562.0 78.958 503.0 79.339203 59.0 88.039299 317.0 96.968597 141.0 104.034302 116.0 114.835999 56.0 118.049004 61.0 128.034195 123.0 130.085999 78.0 132.028793 78.0 134.046295 168.0 142.050201 122.0 159.079407 55.0 183.076401 67.0 195.113602 92.0 197.092804 80.0 201.1241 55.0 211.000595 999.0 214.108505 129.0 223.215393 66.0 240.135101 132.0 249.664795 51.0 258.102203 215.0 272.124786 250.0 284.125305 226.0 284.162415 239.0 298.14151 495.0 302.134796 150.0 316.152496 155.0 328.150299 135.0 346.059113 63.0 346.11499 174.0 346.1604 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342682 PEPMASS=539.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 198.0687 Da; putative annotation: N/A; putative formula: C6H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342682 SCANS=21143 52.716099 213.0 57.0336 232.0 59.012901 561.0 70.549896 195.0 71.013 277.0 72.991997 697.0 73.028397 889.0 75.007797 436.0 77.215797 187.0 81.033302 230.0 83.012901 375.0 83.049301 323.0 85.028397 509.0 87.007698 659.0 95.049301 219.0 97.028603 523.0 99.007698 306.0 99.044403 309.0 101.0233 391.0 109.028603 231.0 111.007698 225.0 111.043999 355.0 115.919701 423.0 116.927399 947.0 121.065102 215.0 123.044403 327.0 125.060097 242.0 125.872299 293.0 135.044403 272.0 137.059692 326.0 139.0392 443.0 151.039307 220.0 159.043793 220.0 160.8414 662.0 161.096893 203.0 162.838699 323.0 165.054306 230.0 187.075897 300.0 203.072296 209.0 215.072403 240.0 217.878296 211.0 220.626999 726.0 220.653397 366.0 229.086304 221.0 243.103302 254.0 269.116302 191.0 463.152588 227.0 507.151306 232.0 538.976685 199.0 539.182373 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342683 PEPMASS=423.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 82.2086 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_12HRS_E_LIPID_002_NEG_24Mar16_Legolas_Mclass:scan:2746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342683 SCANS=21144 185.964203 44.0 211.029602 56.0 214.556595 12.0 233.306595 54.0 242.936798 24.0 248.702393 17.0 267.201691 35.0 269.390106 48.0 281.259399 38.0 293.317291 101.0 298.889404 64.0 301.161285 36.0 303.091888 37.0 305.076111 20.0 308.1875 26.0 321.3526 28.0 322.466614 31.0 323.351593 45.0 324.846802 176.0 328.215515 58.0 337.384491 52.0 338.019897 35.0 339.203003 43.0 341.178894 538.0 342.088898 87.0 344.197388 94.0 351.1763 48.0 355.135498 27.0 356.359314 45.0 362.794189 221.0 363.7901 159.0 364.509003 23.0 366.052002 17.0 369.11911 76.0 377.529785 76.0 379.370514 559.0 380.398102 78.0 382.716888 166.0 387.308685 46.0 396.298492 100.0 397.435486 35.0 404.286102 19.0 405.355103 179.0 412.063812 78.0 423.522797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342684 PEPMASS=497.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 300.1198 Da; putative annotation: N/A; putative formula: C18H22P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B2:scan:3141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342684 SCANS=21145 55.245998 18.0 61.987 56.0 123.044098 23.0 181.050293 22.0 182.057602 476.0 191.033295 11.0 196.9944 13.0 197.065201 15.0 197.081207 999.0 198.084793 42.0 299.114288 12.0 497.205505 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342685 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2-naphthol (delta mass: 17.9585 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342685 SCANS=21146 59.013302 16.0 69.034302 17.0 85.029297 14.0 85.065804 173.0 87.008904 19.0 113.060799 190.0 113.079903 23.0 115.040001 470.0 129.056 14.0 129.075607 24.0 130.087204 175.0 131.034897 13.0 131.071793 37.0 131.091202 921.0 132.066895 16.0 156.067398 11.0 157.051102 38.0 157.070099 999.0 175.061798 333.0 175.080902 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342686 PEPMASS=439.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-47_NEG:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342686 SCANS=21147 112.5019 66.0 112.8601 61.0 113.025497 116.0 143.034897 153.0 149.433395 74.0 157.364899 58.0 161.046005 445.0 167.092407 64.0 179.057205 976.0 198.368393 73.0 206.268204 116.0 221.066498 495.0 231.617401 65.0 232.6008 71.0 259.022003 643.0 261.595886 67.0 275.371002 77.0 277.031494 999.0 323.103485 127.0 341.10849 844.0 341.181702 151.0 349.053314 122.0 377.116608 114.0 379.065186 481.0 395.166199 159.0 420.824585 133.0 421.072998 454.0 421.183899 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342687 PEPMASS=236.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 101.0355 Da; putative annotation: N/A; putative formula: CH3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342687 SCANS=21148 59.014702 53.0 61.986698 124.0 64.005699 53.0 65.013702 62.0 69.032204 53.0 71.011398 62.0 72.988602 53.0 77.034203 124.0 77.962097 53.0 81.961998 53.0 87.005798 53.0 91.048698 53.0 91.744698 53.0 92.022202 554.0 93.028 62.0 96.040901 53.0 98.024803 53.0 107.015999 62.0 108.042 62.0 111.050003 53.0 113.029999 53.0 118.069504 53.0 120.049202 62.0 122.0532 62.0 130.064896 53.0 131.028397 62.0 133.017807 62.0 135.027206 999.0 135.234604 53.0 135.339294 53.0 137.008804 53.0 144.047195 53.0 146.054703 62.0 147.034607 62.0 148.035004 62.0 149.0336 62.0 150.050995 62.0 156.0298 53.0 159.031998 53.0 164.044098 53.0 172.048798 53.0 174.023193 62.0 176.064804 53.0 177.091995 124.0 190.012802 53.0 192.060196 124.0 193.041199 53.0 199.018906 53.0 200.065201 53.0 209.043503 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342688 PEPMASS=197.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 35.9755 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:56:scan:96 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342688 SCANS=21149 71.014099 435.0 72.993301 103.0 73.029999 50.0 74.287201 48.0 81.035202 55.0 82.030403 119.0 83.014503 79.0 83.050598 63.0 85.029999 240.0 87.009399 61.0 89.024902 73.0 95.014702 113.0 96.010498 65.0 98.025902 104.0 98.976196 56.0 99.010201 62.0 101.025703 520.0 108.046997 65.0 109.067398 77.0 111.0466 85.0 113.025902 405.0 116.930099 95.0 123.046204 62.0 123.834999 64.0 125.025002 488.0 125.044601 101.0 125.061401 63.0 125.072304 103.0 135.045593 133.0 137.024902 88.0 139.040298 97.0 140.012497 59.0 151.039902 73.0 151.060501 507.0 153.055206 297.0 153.066605 215.0 153.091599 103.0 153.102997 113.0 155.034103 92.0 160.840897 485.0 161.045197 233.0 162.838196 999.0 197.021393 243.0 197.044403 516.0 197.059494 81.0 197.080093 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342689 PEPMASS=479.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 282.1096 Da; putative annotation: N/A; putative formula: C14H18O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342689 SCANS=21150 59.012501 101.0 71.012398 78.0 72.9916 64.0 83.012299 22.0 85.028297 30.0 89.023102 89.0 101.023102 71.0 109.028099 61.0 111.007202 24.0 113.023201 41.0 119.033401 29.0 119.048798 87.0 121.028198 205.0 123.007401 25.0 123.044197 36.0 127.002296 22.0 135.0439 180.0 137.023193 94.0 137.059402 31.0 138.031006 24.0 139.002701 45.0 139.038803 58.0 149.023407 72.0 153.018402 77.0 153.054596 332.0 161.023499 31.0 166.996704 32.0 168.005096 28.0 179.033905 59.0 181.013107 97.0 181.049301 20.0 182.020996 95.0 183.0289 175.0 196.036804 44.0 197.044693 999.0 198.048004 32.0 209.044998 24.0 210.016403 19.0 211.060196 51.0 224.032303 40.0 225.039398 186.0 239.055695 247.0 253.049606 53.0 255.067902 67.0 263.034485 25.0 269.066803 19.0 281.044891 205.0 285.061615 247.0 299.081604 31.0 479.15741 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342690 PEPMASS=287.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 126.0345 Da; putative annotation: N/A; putative formula: C5H7N2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342690 SCANS=21151 59.012798 212.0 59.013199 258.0 59.013699 228.0 62.9744 178.0 62.974899 192.0 71.012199 369.0 71.012802 707.0 71.013397 999.0 71.013901 821.0 71.014503 467.0 73.028603 226.0 73.029198 257.0 73.0298 208.0 83.012604 169.0 83.013298 233.0 83.014 243.0 83.014702 195.0 85.028297 207.0 85.029099 271.0 85.0298 247.0 97.028397 192.0 97.029297 216.0 97.030197 169.0 98.957497 176.0 98.958504 192.0 101.023598 230.0 101.024498 285.0 101.025497 234.0 109.029297 180.0 113.023903 260.0 113.025002 281.0 113.0261 209.0 117.411903 197.0 117.413101 174.0 121.519997 177.0 125.0215 302.0 125.022797 570.0 125.024101 780.0 125.025497 594.0 125.026802 315.0 127.039497 175.0 127.040901 174.0 170.679504 175.0 245.785004 183.0 245.788605 165.0 287.066193 235.0 287.070801 575.0 287.0755 750.0 287.080109 583.0 287.084686 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342691 PEPMASS=263.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 93.9728 Da; putative annotation: N/A; putative formula: CH2O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_65NEG:scan:2751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342691 SCANS=21152 50.276199 65.0 54.210602 59.0 57.531799 63.0 61.263802 66.0 67.6437 64.0 79.957397 78.0 84.936501 62.0 99.255997 66.0 106.490898 71.0 123.045799 999.0 134.656601 61.0 147.860703 68.0 151.040802 298.0 179.664093 76.0 183.067307 146.0 194.509399 75.0 198.873993 63.0 211.083099 68.0 222.800797 72.0 230.998306 187.0 263.024811 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342692 PEPMASS=1179.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1018.2798 Da; putative annotation: N/A; putative formula: C35H58N2O30S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B5:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342692 SCANS=21153 58.449799 220.0 71.014397 798.0 83.014397 428.0 85.0299 625.0 87.0093 684.0 89.025398 336.0 95.014397 275.0 97.0299 235.0 100.0411 437.0 101.025101 762.0 112.040901 287.0 113.0252 999.0 125.025299 624.0 128.036194 254.0 142.051498 450.0 143.035202 515.0 145.049698 222.0 154.050903 426.0 213.716797 271.0 262.096191 286.0 461.42569 241.0 652.217773 236.0 661.221619 386.0 1130.749878 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342693 PEPMASS=1187.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 1008.2982 Da; putative annotation: N/A; putative formula: C57H48N6O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342693 SCANS=21154 59.014099 102.0 60.575199 37.0 61.681198 25.0 69.070099 27.0 71.014099 286.0 73.029999 63.0 78.5811 33.0 83.014198 40.0 85.0299 61.0 87.009399 60.0 89.024597 364.0 101.024803 369.0 113.024803 293.0 119.0354 159.0 125.025101 143.0 131.0354 160.0 143.035294 162.0 159.490799 26.0 161.046204 330.0 179.056793 463.0 203.055893 29.0 221.046402 16.0 221.067505 755.0 246.627808 26.0 263.078613 189.0 287.066986 27.0 305.088501 39.0 323.100494 122.0 341.110107 119.0 365.110687 52.0 383.120514 999.0 485.147186 42.0 503.166199 70.0 527.165222 84.0 545.174683 623.0 647.205505 118.0 665.220215 100.0 689.217529 96.0 707.227417 737.0 742.766418 28.0 809.249207 45.0 869.280823 604.0 1031.339722 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342694 PEPMASS=435.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 226.0661 Da; putative annotation: N/A; putative formula: C13H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342694 SCANS=21155 59.012402 62.0 64.204201 24.0 81.5485 26.0 83.009804 348.0 90.003304 26.0 95.314903 24.0 96.9674 28.0 97.9972 30.0 113.909401 30.0 120.012497 25.0 126.999802 41.0 149.020096 224.0 153.064804 28.0 165.051498 33.0 191.030304 118.0 198.936707 32.0 199.890793 24.0 203.080307 155.0 207.965897 40.0 208.062607 52.0 209.041306 999.0 209.062195 41.0 214.292892 26.0 225.0625 341.0 261.887512 52.0 289.968506 28.0 293.047485 25.0 307.066803 43.0 375.090302 49.0 435.112396 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342695 PEPMASS=333.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m17:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342695 SCANS=21156 59.008598 20.0 78.954803 999.0 79.953102 107.0 87.005898 23.0 92.926201 14.0 94.9235 17.0 96.958702 16.0 96.968697 421.0 110.984299 206.0 124.0065 819.0 125.034698 51.0 128.034607 22.0 138.979202 13.0 140.011002 48.0 152.994995 426.0 153.998505 14.0 167.020294 49.0 171.005707 62.0 181.964706 22.0 185.0215 63.0 197.939301 26.0 209.022293 13.0 214.048203 72.0 241.011703 207.0 259.022308 126.0 273.0383 53.0 274.042511 16.0 333.059387 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342696 PEPMASS=246.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 63.9491 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342696 SCANS=21157 53.381699 10.0 71.1968 12.0 75.204399 14.0 75.4058 13.0 79.955902 38.0 81.951797 218.0 81.960197 19.0 87.742599 12.0 90.598 13.0 90.830002 12.0 90.872002 12.0 96.952103 17.0 96.958702 999.0 116.438103 16.0 135.095001 11.0 148.051895 99.0 149.042892 22.0 149.055206 655.0 149.067596 15.0 150.057602 25.0 151.059692 59.0 164.078796 412.0 166.083694 36.0 246.031799 164.0 246.073196 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342697 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342697 SCANS=21158 78.960701 960.0 83.012398 370.0 85.0298 271.0 89.024597 512.0 96.967697 623.0 97.026802 334.0 101.024101 999.0 105.014503 185.0 113.020599 216.0 161.052094 57.0 163.064301 346.0 181.0737 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342698 PEPMASS=399.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Efavirenz (delta mass: 85.0549 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_45NEG:scan:4535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342698 SCANS=21159 169.077805 81.0 181.065308 47.0 182.072998 48.0 230.040405 28.0 270.033295 304.0 314.023285 999.0 399.075806 32.0 399.1651 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342699 PEPMASS=250.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 67.9489 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_10_TP7_1:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342699 SCANS=21160 50.281799 11.0 65.123596 11.0 72.009102 96.0 83.281898 13.0 102.375298 11.0 147.045105 347.0 149.051193 21.0 164.048706 17.0 164.071793 999.0 164.973206 14.0 165.075195 23.0 166.077499 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342700 PEPMASS=862.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 603.5246 Da; putative annotation: N/A; putative formula: C39H65N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:11882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342700 SCANS=21161 70.310204 11.0 71.012199 13.0 78.957397 803.0 80.776802 11.0 95.048203 14.0 96.958397 84.0 96.967903 181.0 110.983299 14.0 115.0382 22.0 131.918396 10.0 134.983597 18.0 137.059204 13.0 140.009598 22.0 152.994003 512.0 153.996994 43.0 174.531403 11.0 196.035599 22.0 219.064499 30.0 220.192596 24.0 222.999496 211.0 224.002502 37.0 241.010193 875.0 242.013794 137.0 255.230896 33.0 259.020599 90.0 279.230804 867.0 280.234192 518.0 280.269714 15.0 281.246399 161.0 282.248291 27.0 283.261993 999.0 284.265411 524.0 284.30191 17.0 285.267914 15.0 297.036194 92.0 298.04129 16.0 315.047394 39.0 327.228699 14.0 405.220306 11.0 415.220093 15.0 419.253601 119.0 420.256714 71.0 420.310211 11.0 459.916687 12.0 581.306091 49.0 582.310913 54.0 845.358215 14.0 861.544128 26.0 862.547974 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342701 PEPMASS=651.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 458.1036 Da; putative annotation: N/A; putative formula: C27H26O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342701 SCANS=21162 99.008698 62.0 101.019699 120.0 103.0028 96.0 113.024902 317.0 113.442101 30.0 139.002701 66.0 157.014008 40.0 159.029999 58.0 162.988602 38.0 175.023605 86.0 193.035995 210.0 197.004105 63.0 235.043198 55.0 241.121399 41.0 248.896805 49.0 249.060394 68.0 269.049286 101.0 275.097595 49.0 276.104401 47.0 276.533386 35.0 284.032288 130.0 285.035797 40.0 289.058105 67.0 298.597809 30.0 299.056213 198.0 300.06131 67.0 318.118011 46.0 335.119598 50.0 350.089386 36.0 351.055389 999.0 351.308807 27.0 351.574707 35.0 351.948395 35.0 352.05899 137.0 353.061401 139.0 357.112 43.0 358.691101 30.0 359.204987 27.0 412.972595 34.0 440.091003 35.0 483.116699 37.0 490.189514 53.0 497.851593 49.0 578.27417 41.0 601.260803 67.0 609.102112 44.0 621.15741 98.0 634.470825 31.0 643.083496 53.0 651.122192 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342702 PEPMASS=1253.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LNnT (delta mass: 547.5276 Da; putative annotation: N/A; putative formula: C35H69N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:5899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342702 SCANS=21163 85.028503 186.0 89.023697 403.0 95.0131 123.0 100.039597 163.0 101.023399 512.0 106.091698 74.0 113.023598 999.0 119.034103 261.0 124.085297 79.0 143.034393 267.0 154.049896 183.0 161.044907 396.0 179.055801 183.0 184.060898 137.0 192.4534 83.0 215.751801 181.0 219.526596 78.0 221.066101 159.0 225.755707 72.0 245.7341 80.0 305.038788 230.0 564.533997 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342703 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 66.0472 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342703 SCANS=21164 57.033699 240.0 59.012901 458.0 67.512604 185.0 68.4496 171.0 71.012901 999.0 83.049202 455.0 85.028099 200.0 99.044403 801.0 109.057999 187.0 113.184898 182.0 121.0662 178.0 125.060303 270.0 137.096298 287.0 143.070801 212.0 155.107193 304.0 156.996094 358.0 165.091995 447.0 183.103104 199.0 200.986694 545.0 225.009293 200.0 225.029999 233.0 244.977097 178.0 245.010895 233.0 245.102493 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342704 PEPMASS=375.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 48.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_05283:scan:4433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342704 SCANS=21165 54.890701 49.0 78.0868 42.0 83.8703 34.0 89.684196 37.0 102.956802 77.0 111.875603 37.0 121.910004 42.0 123.192299 39.0 126.572304 37.0 135.134995 38.0 136.763794 41.0 137.060394 40.0 150.032104 64.0 151.0401 109.0 164.047806 207.0 165.055801 783.0 166.880997 44.0 179.071198 72.0 180.042694 50.0 190.063004 38.0 191.071701 82.0 194.049301 49.0 195.066406 161.0 207.614304 46.0 294.090698 84.0 297.07489 42.0 297.11319 135.0 312.100708 632.0 313.107391 59.0 313.143799 44.0 327.123901 999.0 331.118408 42.0 331.155487 54.0 375.075897 80.0 375.110504 216.0 375.145111 165.0 375.183197 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342705 PEPMASS=886.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 627.562 Da; putative annotation: N/A; putative formula: C38H77NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342705 SCANS=21166 59.013802 59.0 59.652802 20.0 60.807201 18.0 69.469002 18.0 78.959 718.0 79.611198 18.0 96.969704 175.0 134.985703 22.0 152.996094 489.0 154.000107 28.0 160.590103 18.0 205.195007 25.0 223.001999 204.0 224.004196 41.0 240.983902 30.0 240.991806 21.0 241.012894 999.0 241.041504 28.0 242.016296 160.0 255.234604 24.0 259.023712 102.0 259.243713 68.0 260.026215 22.0 260.248505 30.0 265.256287 22.0 279.2341 421.0 281.249512 147.0 282.252411 69.0 283.265289 918.0 284.26889 576.0 297.039398 89.0 303.234314 714.0 304.237701 420.0 305.249512 75.0 306.253815 29.0 315.049408 36.0 401.248993 30.0 411.552002 20.0 419.258911 136.0 420.263489 82.0 581.315002 47.0 582.318909 44.0 661.950073 20.0 724.534424 41.0 783.813477 20.0 837.51593 22.0 852.212585 26.0 881.237976 19.0 886.556824 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342706 PEPMASS=764.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[(4-Hydroxyanilino)methyl]-1-methyl-1H-indole-3-carbonitrile (delta mass: 488.1134 Da; putative annotation: N/A; putative formula: C16H28N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342706 SCANS=21167 256.092194 385.0 274.099487 309.0 274.112701 299.0 275.107513 100.0 276.117004 999.0 764.219788 166.0 764.241272 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342707 PEPMASS=781.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 440.1432 Da; putative annotation: N/A; putative formula: C24H22N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342707 SCANS=21168 59.012402 165.0 71.016403 90.0 101.025703 233.0 131.082199 164.0 143.034805 43.0 161.048706 136.0 179.057495 478.0 302.115997 124.0 341.105194 726.0 665.220215 553.0 761.245972 887.0 761.267883 296.0 761.591187 197.0 772.338684 199.0 781.387878 999.0 781.419312 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342708 PEPMASS=910.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 651.4273 Da; putative annotation: N/A; putative formula: C35H61N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342708 SCANS=21169 68.995102 11.0 78.958504 999.0 90.012901 13.0 96.969398 168.0 112.986 56.0 122.929199 11.0 152.995804 283.0 174.198196 14.0 201.357895 12.0 223.001694 127.0 241.012207 610.0 242.016205 54.0 259.023987 52.0 281.248688 822.0 282.252197 120.0 285.2612 47.0 297.037201 25.0 301.21759 96.0 315.049011 20.0 329.248688 405.0 330.252899 87.0 417.241394 125.0 418.249603 16.0 422.268188 18.0 434.752014 20.0 465.241913 23.0 579.296387 136.0 580.299072 15.0 597.307617 22.0 706.487427 83.0 707.495728 19.0 909.552002 624.0 910.555176 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342709 PEPMASS=387.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 219.0474 Da; putative annotation: N/A; putative formula: C18H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P24:scan:5244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342709 SCANS=21170 119.0364 877.0 130.521103 95.0 142.473999 95.0 149.0383 999.0 150.052704 867.0 151.168106 95.0 179.054703 936.0 300.970093 724.0 341.094513 893.0 341.106201 550.0 341.109192 714.0 341.109192 761.0 341.479004 95.0 342.110687 724.0 386.194885 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342710 PEPMASS=295.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Bis(3-methoxyphenyl)-1H-pyrazole (delta mass: 16.024 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342710 SCANS=21171 264.072113 19.0 264.076111 68.0 264.0802 173.0 264.08429 287.0 264.088287 340.0 264.092407 246.0 264.096497 136.0 264.100586 42.0 265.0802 21.0 265.08429 46.0 265.088409 73.0 265.092499 78.0 265.096588 52.0 265.100708 27.0 279.086395 24.0 279.09079 30.0 279.095215 84.0 279.099701 290.0 279.104095 617.0 279.10849 968.0 279.112915 999.0 279.117401 656.0 279.121796 326.0 279.12619 93.0 279.130615 29.0 279.13501 23.0 280.09729 21.0 280.101807 75.0 280.106201 187.0 280.110687 309.0 280.115112 361.0 280.119598 258.0 280.123993 142.0 280.128387 44.0 281.113708 20.0 281.118195 21.0 294.118195 29.0 294.122986 101.0 294.127686 205.0 294.132507 314.0 294.137299 308.0 294.14209 197.0 294.146912 94.0 294.151611 27.0 295.125092 35.0 295.129913 78.0 295.134705 124.0 295.139496 133.0 295.144287 90.0 295.149109 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342711 PEPMASS=315.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 152.0842 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S29_neg_2:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342711 SCANS=21172 57.033699 275.0 59.012901 757.0 69.0336 191.0 71.012802 410.0 72.992203 304.0 73.028397 598.0 75.007797 334.0 78.984703 164.0 79.956398 223.0 80.964104 656.0 83.049103 192.0 85.028397 430.0 87.007599 442.0 87.044403 179.0 95.049202 191.0 97.028503 300.0 99.044197 412.0 101.023201 255.0 107.049599 192.0 109.029099 213.0 111.044098 305.0 113.023102 219.0 113.059601 254.0 121.065002 230.0 123.044296 259.0 125.059799 423.0 127.039299 296.0 129.428101 188.0 137.059998 377.0 139.075699 263.0 141.054901 173.0 147.044098 165.0 149.059204 189.0 151.075897 243.0 153.055893 181.0 153.091904 233.0 165.090302 297.0 167.070602 164.0 191.071106 216.0 191.106995 216.0 193.086304 203.0 207.101807 270.0 222.570801 338.0 235.061996 220.0 251.128204 292.0 269.105286 255.0 269.138306 164.0 315.055695 476.0 315.1008 999.0 315.147186 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342712 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 234.0531 Da; putative annotation: N/A; putative formula: C12H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342712 SCANS=21173 57.033699 397.0 59.012699 655.0 71.012901 270.0 72.992302 676.0 73.028503 408.0 75.008003 237.0 83.049004 261.0 85.028603 379.0 87.007797 614.0 87.043999 244.0 96.959099 386.0 97.028603 226.0 99.007896 218.0 99.044403 206.0 107.049301 214.0 109.064796 194.0 111.007797 206.0 111.044701 281.0 113.023697 228.0 115.039101 217.0 123.044403 249.0 125.023598 239.0 125.060204 233.0 127.038399 207.0 139.075806 209.0 141.054993 177.0 143.034103 225.0 149.097107 180.0 151.076004 281.0 153.055801 238.0 161.096603 261.0 175.112 314.0 177.128296 185.0 191.107803 346.0 203.107697 182.0 203.144501 195.0 217.0867 247.0 219.057297 542.0 219.082901 362.0 219.101807 213.0 233.154297 261.0 259.135101 239.0 277.144409 259.0 303.133087 187.0 321.131409 251.0 365.162506 241.0 409.109406 190.0 435.126099 178.0 453.140594 305.0 471.158691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342713 PEPMASS=425.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maclurin (delta mass: 164.0109 Da; putative annotation: N/A; putative formula: C8H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run23:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342713 SCANS=21174 61.149799 15.0 65.002701 21.0 69.404198 16.0 69.557503 12.0 79.702904 15.0 81.399498 12.0 83.050003 36.0 107.013901 71.0 118.7341 13.0 123.044998 32.0 125.024399 115.0 129.370499 13.0 151.003693 528.0 156.536804 17.0 169.014404 28.0 178.998596 999.0 181.014893 16.0 217.051102 18.0 227.034698 70.0 243.029999 236.0 243.700806 15.0 244.037201 44.0 244.250198 15.0 245.0457 175.0 255.030396 57.0 263.000702 25.0 271.025696 56.0 272.032806 47.0 273.04071 383.0 299.020111 243.0 316.023499 47.0 319.644714 16.0 363.052094 22.0 365.180389 17.0 381.06131 24.0 397.057892 18.0 407.040588 148.0 425.052094 445.0 425.139008 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342714 PEPMASS=550.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 371.1151 Da; putative annotation: N/A; putative formula: C15H21N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342714 SCANS=21175 59.016998 207.0 87.010696 84.0 89.025703 762.0 113.021599 429.0 119.031799 98.0 143.036102 161.0 161.045502 228.0 165.020706 173.0 179.057999 600.0 180.057007 723.0 209.047699 324.0 221.066803 999.0 222.062897 267.0 263.071899 328.0 267.003601 73.0 504.163208 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342715 PEPMASS=243.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5_methoxy_indole_acetic_acid (delta mass: 39.0566 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:028_p19_0min_VC_UR_Claudia_r1_DDA_NEG:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342715 SCANS=21176 55.986401 405.0 55.989601 601.0 55.994499 294.0 55.998199 410.0 56.003101 999.0 56.005901 433.0 56.007999 314.0 56.012001 481.0 56.015499 637.0 56.017899 584.0 56.0215 518.0 56.0247 552.0 56.029598 294.0 56.032001 357.0 56.036598 473.0 56.045601 450.0 56.048698 268.0 56.051498 408.0 56.0583 330.0 56.063599 437.0 56.071098 275.0 56.075802 400.0 56.0881 274.0 71.9095 313.0 71.921799 254.0 71.929298 572.0 71.9422 265.0 71.947403 453.0 71.951302 278.0 71.960701 342.0 71.971298 338.0 71.987099 311.0 71.993103 300.0 71.999702 260.0 85.337502 270.0 85.344299 468.0 95.762199 297.0 95.785797 321.0 133.739395 291.0 133.783203 268.0 142.900497 253.0 181.123001 499.0 199.134003 864.0 199.762695 279.0 199.784805 262.0 199.842896 330.0 199.874298 268.0 199.905807 464.0 200.026703 267.0 225.112396 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342716 PEPMASS=585.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103LM_SKWA-24-3-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run87:scan:5417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342716 SCANS=21177 50.773998 11.0 59.013199 39.0 71.013397 96.0 85.029198 21.0 89.024101 127.0 97.299698 16.0 101.0243 74.0 112.227898 16.0 113.0243 70.0 119.034897 53.0 136.594101 14.0 141.016998 22.0 143.0354 28.0 153.017105 85.0 161.046295 15.0 165.016602 33.0 166.723602 17.0 173.658997 14.0 179.034393 30.0 179.056107 29.0 183.027405 20.0 197.794693 15.0 200.479004 15.0 207.027496 34.0 323.099304 18.0 345.080292 32.0 363.090515 29.0 503.161499 493.0 525.143188 999.0 585.167114 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342717 PEPMASS=515.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1628 Da; putative annotation: Yohimbic acid; putative formula: C20H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342717 SCANS=21178 52.717899 10.0 53.952 15.0 57.0341 14.0 57.246498 44.0 57.461102 13.0 59.013401 43.0 71.013802 90.0 72.992996 30.0 73.620102 14.0 75.008698 171.0 85.029503 157.0 87.008301 18.0 92.0625 18.0 92.285004 13.0 93.6633 12.0 95.013802 18.0 99.008499 72.0 101.024597 42.0 103.003403 23.0 113.0243 333.0 115.003304 49.0 117.018898 24.0 123.342796 13.0 129.019394 36.0 157.014008 50.0 162.291595 15.0 175.024704 133.0 185.217606 14.0 271.544189 16.0 336.788696 15.0 339.124298 36.0 339.165802 999.0 371.597595 16.0 381.174988 75.0 384.763794 17.0 453.198792 122.0 457.193512 63.0 471.209595 26.0 497.191711 52.0 515.19812 964.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342718 PEPMASS=340.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 147.0661 Da; putative annotation: N-Benzylglycine; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342718 SCANS=21179 59.012402 271.0 71.012199 25.0 72.991501 473.0 72.996201 24.0 73.027702 38.0 75.007004 26.0 78.957603 56.0 85.027802 106.0 91.053497 19.0 96.967796 32.0 97.028099 21.0 99.007698 20.0 101.022797 62.0 102.0 22.0 103.002098 110.0 112.038696 23.0 113.022697 202.0 114.054298 28.0 118.064499 41.0 124.005302 19.0 124.037498 25.0 127.0495 79.0 128.033401 27.0 131.033203 54.0 142.064896 22.0 144.079605 50.0 147.043304 98.0 149.0448 69.0 149.058594 32.0 151.024399 186.0 153.014801 36.0 164.069794 999.0 175.022705 41.0 176.985992 26.0 198.089706 19.0 198.938004 21.0 206.079895 94.0 225.048492 25.0 236.090698 37.0 243.878906 59.0 248.090897 34.0 258.144989 24.0 260.090698 79.0 261.888794 91.0 266.101501 24.0 278.100891 26.0 279.854492 47.0 283.066315 496.0 283.101807 27.0 340.107086 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342719 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 162.0539 Da; putative annotation: D-Glucose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:13094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342719 SCANS=21180 59.014099 999.0 71.014099 358.0 89.024902 829.0 113.025101 496.0 179.054596 363.0 186.386307 329.0 342.113586 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342720 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 162.052 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_65:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342720 SCANS=21181 161.043503 771.0 162.875397 211.0 179.052094 143.0 179.056305 577.0 221.065201 400.0 431.053009 687.0 443.136902 434.0 485.155914 788.0 544.786316 131.0 545.164612 346.0 545.164612 409.0 545.164612 468.0 545.164612 999.0 546.17041 700.0 546.174072 873.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342721 PEPMASS=293.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 100.9517 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2C:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342721 SCANS=21182 51.165199 212.0 53.6036 200.0 54.061901 225.0 57.541599 235.0 68.867798 214.0 72.992599 413.0 79.998901 195.0 103.003197 296.0 104.179001 215.0 111.857002 205.0 112.458801 203.0 113.024101 364.0 131.034607 255.0 133.759903 242.0 159.074997 250.0 166.2556 248.0 173.461594 769.0 193.034805 999.0 222.298401 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342722 PEPMASS=1431.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1252.4958 Da; putative annotation: N/A; putative formula: C51H84N2O33) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342722 SCANS=21183 71.014801 155.0 87.010498 114.0 89.025902 342.0 101.025002 556.0 109.029602 245.0 112.017403 180.0 113.023598 916.0 119.033203 183.0 124.0168 97.0 125.023102 461.0 127.039803 518.0 143.031204 504.0 145.050003 244.0 149.042099 151.0 157.061096 97.0 161.042801 227.0 163.060104 999.0 205.073807 778.0 229.0728 168.0 247.089798 239.0 259.087006 97.0 273.095215 167.0 289.089691 428.0 331.104889 457.0 331.683594 120.0 349.114288 258.0 373.11911 138.0 529.262329 278.0 553.255981 116.0 571.284302 109.0 699.328003 313.0 717.330627 211.0 759.34668 171.0 801.352295 148.0 843.388611 107.0 1053.447876 102.0 1071.450684 116.0 1114.47998 100.0 1181.476929 132.0 1199.4823 96.0 1223.502197 174.0 1241.510864 95.0 1266.501465 99.0 1283.529785 103.0 1325.537964 156.0 1326.530151 117.0 1343.54834 135.0 1385.530396 413.0 1386.547852 191.0 1387.569214 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342723 PEPMASS=203.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342723 SCANS=21184 51.342602 174.0 58.108799 198.0 59.012501 554.0 60.961498 180.0 69.033302 602.0 71.012604 523.0 71.339401 410.0 72.9916 394.0 73.028297 252.0 81.033401 317.0 83.012398 234.0 83.048897 198.0 85.028099 661.0 87.007004 198.0 95.049004 201.0 97.028503 966.0 97.064697 374.0 99.007698 384.0 99.0439 571.0 99.9244 259.0 101.023201 207.0 103.918701 195.0 115.038803 398.0 123.0438 331.0 137.046997 203.0 141.018204 649.0 141.054306 523.0 159.0289 267.0 159.065094 232.0 168.299393 186.0 178.009796 199.0 185.045105 410.0 194.397507 194.0 201.678696 219.0 203.019302 788.0 203.055405 834.0 203.073593 245.0 203.090698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342724 PEPMASS=455.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 244.0006 Da; putative annotation: N/A; putative formula: C12H4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342724 SCANS=21185 59.013199 727.0 71.013298 530.0 73.0289 146.0 85.029099 128.0 89.024101 994.0 101.0243 999.0 101.0606 86.0 113.024399 350.0 119.035004 331.0 123.008797 161.0 125.024399 361.0 131.034805 93.0 131.071304 99.0 153.019501 142.0 161.024597 213.0 161.045502 185.0 163.039703 87.0 169.014099 550.0 170.017593 83.0 177.055496 533.0 179.034897 123.0 179.056198 215.0 189.019302 250.0 190.027206 172.0 191.035202 228.0 203.034805 156.0 204.042801 141.0 205.014297 100.0 205.050507 213.0 207.029602 92.0 221.045502 193.0 231.029907 230.0 233.008804 291.0 235.025406 81.0 247.024506 222.0 248.029205 86.0 249.040695 418.0 259.025391 89.0 259.651703 77.0 259.996185 326.0 261.003815 614.0 262.007385 102.0 275.019592 232.0 293.029694 259.0 300.99881 164.0 335.04071 706.0 336.044586 180.0 365.049805 87.0 395.061615 631.0 396.064514 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342725 PEPMASS=927.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 778.2777 Da; putative annotation: N/A; putative formula: C48H42O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342725 SCANS=21186 71.012802 180.0 84.813797 39.0 85.028603 80.0 87.0075 46.0 89.023399 999.0 89.028 25.0 90.725998 47.0 97.126099 37.0 101.023399 89.0 113.023598 448.0 128.033905 87.0 131.033798 205.0 134.833496 40.0 149.044495 135.0 177.076508 48.0 217.986404 35.0 245.066498 160.0 263.077698 52.0 291.108307 105.0 309.118713 420.0 313.717285 36.0 405.140289 135.0 423.150787 205.0 441.162109 333.0 555.187805 63.0 573.203918 514.0 705.244873 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342726 PEPMASS=263.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 86.0636 Da; putative annotation: N/A; putative formula: C5H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342726 SCANS=21187 55.017899 20.0 57.0336 43.0 59.012699 107.0 65.7771 15.0 71.012802 69.0 73.028297 16.0 75.007797 67.0 85.028503 272.0 86.998901 14.0 87.007797 921.0 87.012497 12.0 89.023399 51.0 97.028503 21.0 99.019096 43.0 101.023399 107.0 101.234398 10.0 101.724503 10.0 111.007896 19.0 111.018997 26.0 113.024399 22.0 113.034599 179.0 119.049301 65.0 120.639999 11.0 129.018402 574.0 129.054703 32.0 131.034103 26.0 131.070694 11.0 133.050003 77.0 159.029099 269.0 169.086197 66.0 177.039993 175.0 183.113602 10.0 187.097702 12.0 217.072006 18.0 219.077499 229.0 219.113602 11.0 226.816299 10.0 263.049896 16.0 263.060211 17.0 263.113892 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342727 PEPMASS=1130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 921.0083 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_GA10_01_8458:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342727 SCANS=21188 121.067596 18.0 123.045799 45.0 147.042099 13.0 149.020203 16.0 162.998901 11.0 165.053604 249.0 191.0354 358.0 192.041595 38.0 206.998596 19.0 209.045105 999.0 210.047806 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342728 PEPMASS=511.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 302.1134 Da; putative annotation: N/A; putative formula: C17H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F8_Hand_swab_post_Cucumber:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342728 SCANS=21189 50.664299 15.0 55.412201 16.0 59.013199 428.0 63.166 20.0 71.0131 307.0 83.013496 17.0 83.7276 18.0 85.029602 78.0 89.024101 304.0 101.0243 255.0 113.024498 154.0 119.034897 79.0 126.987099 18.0 129.558197 25.0 145.224594 21.0 153.367096 20.0 153.639496 18.0 219.713898 21.0 219.982895 20.0 267.100891 79.0 271.065704 83.0 278.539886 22.0 285.113892 43.0 286.084503 66.0 301.106995 213.0 303.119904 426.0 411.930389 22.0 443.190613 999.0 443.253998 34.0 465.171692 481.0 509.167908 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342729 PEPMASS=177.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 88.0556 Da; putative annotation: N/A; putative formula: C3H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342729 SCANS=21190 58.004799 113.0 58.005299 155.0 58.005699 130.0 59.012501 186.0 59.013 313.0 59.013401 384.0 59.013802 282.0 59.014198 154.0 71.012199 126.0 71.012802 241.0 71.013397 346.0 71.013901 299.0 71.014503 179.0 72.991402 168.0 72.991997 336.0 72.992599 508.0 72.993202 482.0 72.993797 300.0 72.9944 132.0 75.006897 103.0 75.007599 222.0 75.008202 350.0 75.008797 360.0 75.009399 234.0 75.010002 112.0 85.028297 135.0 85.028999 211.0 85.0298 206.0 85.030502 130.0 87.008301 125.0 87.009003 128.0 89.023102 234.0 89.023903 378.0 89.024696 414.0 89.025497 281.0 89.026299 144.0 91.037804 228.0 91.038597 538.0 91.039497 877.0 91.040298 999.0 91.0411 699.0 91.041901 371.0 103.002296 131.0 103.003304 196.0 103.004204 183.0 103.005203 112.0 177.072998 149.0 177.075195 237.0 177.077499 238.0 177.079697 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342730 PEPMASS=317.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 120.0165 Da; putative annotation: N/A; putative formula: C4H9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095600:RiPP_DTT_F2_neg:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342730 SCANS=21191 112.984703 20.0 139.992996 201.0 196.056198 26.0 196.916199 19.0 197.063599 999.0 197.204498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342731 PEPMASS=371.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 46.0863 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_40_Pool_Ascentis_neg-Pool:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342731 SCANS=21192 183.011902 272.0 183.025208 58.0 297.25119 223.0 325.182495 999.0 371.214111 111.0 371.241211 111.0 371.281799 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342732 PEPMASS=543.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 67.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342732 SCANS=21193 50.808601 226.0 53.323101 234.0 55.522999 224.0 57.744801 232.0 59.012402 999.0 66.971802 249.0 71.012398 494.0 71.201401 231.0 73.7575 239.0 89.022903 378.0 101.023201 383.0 119.033401 394.0 129.532104 249.0 189.248199 258.0 260.106201 471.0 319.120789 426.0 431.171509 296.0 543.170776 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342733 PEPMASS=278.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342733 SCANS=21194 59.009499 31.0 59.012501 553.0 61.987 999.0 71.012497 165.0 72.991798 34.0 73.028297 65.0 75.007698 26.0 78.957802 47.0 83.012497 47.0 85.028297 106.0 96.958801 497.0 98.954697 212.0 98.962997 42.0 99.007599 31.0 101.023102 225.0 101.029297 24.0 111.007698 22.0 113.023201 80.0 118.940804 142.0 118.964798 102.0 128.034195 44.0 128.986603 23.0 129.018494 28.0 131.454102 21.0 143.990707 96.0 146.960007 28.0 152.916794 33.0 156.980896 72.0 161.044601 35.0 175.061203 21.0 176.929199 29.0 178.925995 58.0 182.9366 31.0 184.976501 53.0 191.055206 38.0 193.071198 404.0 194.075195 25.0 195.051102 36.0 214.913895 105.0 219.968597 89.0 228.929901 24.0 232.882996 22.0 232.924103 184.0 244.997299 49.0 258.882599 246.0 261.890106 30.0 276.849792 90.0 276.894592 57.0 277.024109 76.0 278.05191 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342734 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 360.0822 Da; putative annotation: N/A; putative formula: C15H24N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_34_P-SW-Pt-Inc_4__11:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342734 SCANS=21195 71.013603 295.0 85.697502 210.0 89.212502 243.0 113.024803 999.0 113.304604 227.0 120.6073 209.0 132.246994 241.0 151.983093 228.0 161.0457 320.0 302.718811 246.0 307.917786 229.0 316.356903 249.0 341.108185 455.0 503.153198 306.0 665.213806 539.0 764.942871 275.0 989.322815 620.0 1025.288818 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342735 PEPMASS=339.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 174.0332 Da; putative annotation: N/A; putative formula: C10H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342735 SCANS=21196 57.033901 14.0 59.013199 93.0 61.009602 31.0 71.013298 64.0 75.008301 134.0 78.958603 35.0 83.013298 14.0 85.009804 30.0 85.029099 77.0 87.008499 76.0 88.987701 61.0 89.024002 116.0 96.969398 110.0 98.955704 12.0 99.008698 47.0 100.987999 25.0 101.005096 26.0 101.0242 91.0 105.019302 11.0 110.985298 13.0 111.008698 13.0 113.024399 38.0 114.019699 14.0 118.998596 26.0 119.035004 34.0 127.349403 11.0 128.959793 18.0 129.019501 88.0 129.036407 12.0 131.046097 19.0 135.029907 12.0 143.015594 32.0 145.031403 13.0 147.029999 47.0 161.046097 11.0 165.040298 256.0 166.043793 26.0 172.030197 23.0 173.026199 105.0 179.056198 48.0 190.040497 30.0 191.036804 268.0 192.040497 23.0 193.035599 16.0 233.047897 11.0 241.011902 24.0 249.041794 26.0 297.082306 49.0 338.077698 100.0 339.073914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342736 PEPMASS=750.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 324.0323 Da; putative annotation: N/A; putative formula: C23H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342736 SCANS=21197 78.957603 428.0 96.968201 54.0 110.034599 14.0 111.0186 484.0 134.045898 567.0 158.924194 999.0 174.9785 14.0 176.935196 21.0 192.989807 45.0 272.956787 154.0 290.967285 104.0 304.036011 12.0 305.017212 240.0 323.027588 20.0 328.044891 430.0 346.054199 18.0 384.000214 14.0 384.98349 206.0 402.010406 54.0 402.994293 998.0 408.010986 216.0 426.02179 791.0 427.022888 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342737 PEPMASS=452.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 111.0313 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342737 SCANS=21198 59.013599 16.0 70.029701 18.0 71.013603 29.0 84.045097 30.0 101.024399 46.0 126.056198 13.0 128.011703 12.0 128.035095 999.0 128.064407 10.0 168.066803 21.0 170.0457 61.0 198.0401 15.0 200.034302 13.0 200.056198 590.0 200.078003 15.0 212.056793 28.0 230.066803 43.0 254.067093 56.0 272.077606 18.0 452.139709 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342738 PEPMASS=253.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 108.0213 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342738 SCANS=21199 54.872299 13.0 56.7672 12.0 57.151699 12.0 75.908997 12.0 84.044098 25.0 84.801903 12.0 93.033302 26.0 100.160698 13.0 101.070702 15.0 102.229401 13.0 109.039398 98.0 125.034203 51.0 127.050201 281.0 128.033997 112.0 132.684998 16.0 135.044205 17.0 145.060806 999.0 147.581207 15.0 172.990402 37.0 195.051605 40.0 210.290695 15.0 247.345993 15.0 253.083099 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342739 PEPMASS=246.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 43.992 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:4364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342739 SCANS=21200 50.521198 11.0 76.960297 19.0 164.115295 26.0 200.0923 14.0 201.085907 88.0 202.089401 999.0 246.078705 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342740 PEPMASS=523.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 342.0719 Da; putative annotation: N/A; putative formula: C15H14N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342740 SCANS=21201 59.0135 94.0 71.013802 86.0 73.029404 95.0 83.013603 29.0 87.008598 17.0 89.019501 10.0 89.024399 136.0 95.013702 16.0 97.029503 105.0 101.024399 507.0 103.039597 19.0 113.0243 19.0 115.0401 39.0 119.034798 126.0 125.0243 16.0 143.034897 106.0 145.0504 22.0 161.045502 391.0 163.061203 237.0 205.071793 999.0 247.082306 282.0 265.09259 12.0 307.103485 15.0 325.114197 204.0 367.124786 200.0 409.135406 518.0 409.192505 11.0 427.146301 45.0 487.171997 15.0 523.145325 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342741 PEPMASS=247.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 61.9416 Da; putative annotation: N/A; putative formula: C26H38N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_26:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342741 SCANS=21202 61.987202 132.0 68.994698 13.0 79.9561 24.0 80.963997 44.0 92.9944 20.0 96.959099 115.0 112.984398 47.0 121.954201 54.0 122.059799 19.0 124.039299 83.0 130.991898 30.0 140.994904 18.0 166.0495 45.0 167.010803 12.0 167.045197 999.0 168.029602 20.0 168.048706 30.0 168.064896 13.0 176.996704 74.0 178.992294 32.0 180.988693 20.0 198.998306 13.0 200.906998 24.0 201.899902 24.0 202.017593 29.0 203.017899 11.0 206.985504 45.0 207.007401 10.0 218.880707 13.0 218.921204 12.0 226.992905 41.0 246.007904 10.0 246.939804 10.0 247.002502 363.0 247.153503 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342742 PEPMASS=188.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_E1_F2:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342742 SCANS=21203 50.441898 39.0 81.140701 36.0 114.501701 37.0 116.050301 577.0 118.029297 53.0 132.044907 53.0 144.045197 551.0 160.032593 47.0 160.0401 999.0 162.055206 119.0 173.460007 179.0 188.0345 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342743 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 172.0362 Da; putative annotation: N/A; putative formula: C4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342743 SCANS=21204 50.428699 15.0 53.856201 12.0 57.033298 14.0 59.012501 315.0 61.4664 15.0 62.177601 13.0 63.761902 18.0 69.032997 25.0 71.012398 72.0 72.991699 28.0 73.028 61.0 75.007202 27.0 83.012398 56.0 83.482002 15.0 85.028 180.0 87.007103 30.0 88.795197 16.0 93.938301 14.0 97.028 31.0 99.007301 78.0 101.023102 47.0 111.007599 35.0 113.023201 140.0 113.994598 465.0 115.002602 42.0 117.2453 16.0 120.173401 17.0 125.022499 18.0 126.697098 19.0 127.002602 59.0 129.018005 49.0 131.033905 206.0 135.0289 80.0 141.017807 31.0 149.044495 864.0 157.013199 132.0 163.060196 30.0 169.011993 26.0 174.016205 841.0 183.975204 17.0 193.790207 19.0 217.070206 30.0 255.143295 17.0 261.061798 391.0 321.043915 35.0 321.082306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342744 PEPMASS=523.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 312.0993 Da; putative annotation: N/A; putative formula: C10H20N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342744 SCANS=21205 59.0112 32.0 59.013901 554.0 68.995697 48.0 69.034798 36.0 71.013901 291.0 73.029503 98.0 85.029503 41.0 89.024498 422.0 99.008698 48.0 101.0243 114.0 113.024399 41.0 125.024597 96.0 131.035095 61.0 133.0298 42.0 139.1129 101.0 145.029694 99.0 149.045303 142.0 165.070908 53.0 167.070801 106.0 183.083405 32.0 183.0858 38.0 183.1026 269.0 191.056503 46.0 193.066101 64.0 194.074402 35.0 196.052597 48.0 211.076294 108.0 222.068893 36.0 223.076599 85.0 225.057098 32.0 225.092194 60.0 233.066101 47.0 238.064301 75.0 239.071106 31.0 251.072205 77.0 256.110504 186.0 265.087006 46.0 267.066589 89.0 267.104004 35.0 283.097809 114.0 284.105194 87.0 293.087708 33.0 295.098389 144.0 296.104889 164.0 297.112915 87.0 311.092499 235.0 312.100403 740.0 327.12381 999.0 327.162903 46.0 477.6091 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342745 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 176.047 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SIR24a:scan:5885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342745 SCANS=21206 51.7174 13.0 54.3657 12.0 57.033001 20.0 59.012199 132.0 67.801697 15.0 68.893402 18.0 69.404602 13.0 71.012199 226.0 72.991501 45.0 73.027901 33.0 75.007103 302.0 81.032898 15.0 85.027802 118.0 87.006897 77.0 89.022697 86.0 96.958603 216.0 99.007103 19.0 101.022598 87.0 103.320702 14.0 113.023102 62.0 117.032997 27.0 119.034103 33.0 119.048599 135.0 129.0177 110.0 134.035904 523.0 135.044006 126.0 137.022903 35.0 143.033203 93.0 145.027496 18.0 147.028397 102.0 149.023804 26.0 149.059402 63.0 159.028503 48.0 161.023499 20.0 161.044296 50.0 163.026001 14.0 163.038696 265.0 165.0392 401.0 177.038803 131.0 179.033905 233.0 179.054993 999.0 193.0495 824.0 195.050003 319.0 235.790497 15.0 241.001999 22.0 259.172485 19.0 261.008514 34.0 341.089996 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342746 PEPMASS=341.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN24c:scan:5379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342746 SCANS=21207 57.032902 86.0 59.012199 114.0 63.3032 40.0 71.012199 138.0 72.991501 114.0 74.589798 39.0 75.007103 152.0 83.0121 67.0 85.027802 999.0 89.022697 159.0 92.191803 72.0 96.958504 55.0 99.007401 68.0 101.023003 63.0 109.027802 68.0 111.0075 50.0 119.049004 112.0 121.028603 50.0 123.043503 166.0 129.018005 406.0 135.043701 128.0 139.0392 57.0 143.032806 62.0 147.028503 304.0 149.023193 616.0 149.097397 47.0 154.997192 74.0 161.007904 135.0 161.043701 73.0 163.038895 226.0 173.007904 95.0 173.058502 49.0 179.018295 134.0 179.034302 129.0 179.054794 662.0 195.049301 85.0 217.050598 71.0 235.059998 239.0 322.860107 52.0 341.086304 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342747 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 286.1776 Da; putative annotation: N/A; putative formula: C15H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:11068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342747 SCANS=21208 52.839001 162.0 52.865398 146.0 54.3685 159.0 57.300701 170.0 59.0131 211.0 71.013199 602.0 73.0289 182.0 76.5159 221.0 83.1446 182.0 83.841797 179.0 85.0289 250.0 89.023903 239.0 90.820099 199.0 99.008499 293.0 100.7015 184.0 101.0242 808.0 112.985497 694.0 113.0243 408.0 124.073997 205.0 140.296997 183.0 165.129105 225.0 197.7323 228.0 200.287003 192.0 213.080795 196.0 291.196686 437.0 303.188599 200.0 319.212494 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342748 PEPMASS=316.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 91.0166 Da; putative annotation: N/A; putative formula: C4HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d0:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342748 SCANS=21209 65.0131 430.0 66.0084 999.0 89.013199 98.0 90.008499 553.0 91.193199 97.0 92.0242 194.0 92.426498 103.0 106.039902 927.0 107.035301 141.0 112.984398 240.0 116.024696 106.0 117.850998 95.0 131.0354 372.0 142.040405 101.0 145.051193 292.0 155.035797 179.0 157.051102 182.0 158.046402 186.0 169.051498 163.0 170.046097 167.0 172.062607 123.0 181.051193 201.0 182.0466 244.0 184.061798 120.0 195.067902 133.0 196.063202 283.0 197.058395 125.0 206.045898 142.0 208.0634 271.0 209.0578 225.0 211.074707 160.0 220.063202 161.0 221.059998 123.0 222.052505 166.0 222.078293 153.0 223.072693 563.0 224.068802 158.0 235.074203 347.0 236.069305 207.0 247.074097 513.0 248.071106 192.0 250.084198 188.0 262.086212 614.0 274.085297 320.0 275.08139 159.0 276.088501 214.0 289.097504 877.0 290.089691 123.0 290.1185 149.0 316.105713 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342749 PEPMASS=317.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 152.0087 Da; putative annotation: N/A; putative formula: C11H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342749 SCANS=21210 71.714401 12.0 73.029602 14.0 85.030098 104.0 87.009399 103.0 101.025398 84.0 103.041298 59.0 108.107101 13.0 112.007103 10.0 114.087402 12.0 117.020401 97.0 129.019897 873.0 147.029495 999.0 147.790802 11.0 169.010696 103.0 174.044998 13.0 206.225693 12.0 234.188293 12.0 257.047485 13.0 281.017487 14.0 299.029114 15.0 311.527313 12.0 316.740112 24.0 317.045288 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342750 PEPMASS=205.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 25.9839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_80_T10_NEG:scan:5395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342750 SCANS=21211 56.995098 182.0 59.012501 390.0 59.013 664.0 59.013401 848.0 59.013802 642.0 59.014301 364.0 59.023998 285.0 59.024502 394.0 59.024899 328.0 59.025299 192.0 71.012299 280.0 71.012802 516.0 71.013397 728.0 71.014 627.0 71.014503 375.0 73.028 174.0 73.028603 302.0 73.029198 389.0 73.0298 298.0 73.030403 171.0 85.027702 178.0 85.028503 348.0 85.029198 523.0 85.029999 496.0 85.030701 308.0 87.007599 171.0 87.0084 274.0 87.009102 293.0 87.009903 193.0 101.022797 200.0 101.023804 338.0 101.024803 416.0 101.025703 305.0 113.023804 187.0 115.050598 273.0 115.051804 284.0 115.052902 185.0 161.041702 442.0 161.043701 765.0 161.045593 999.0 161.047501 779.0 161.0495 453.0 204.978195 276.0 204.981003 421.0 204.983795 397.0 204.986603 245.0 205.031006 185.0 205.033798 297.0 205.036606 296.0 205.039398 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342751 PEPMASS=634.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 441.3462 Da; putative annotation: N/A; putative formula: C26H51NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342751 SCANS=21212 57.395699 27.0 59.012901 156.0 61.590599 34.0 69.128197 30.0 71.012802 370.0 72.991798 128.0 73.028297 30.0 75.007599 109.0 82.251297 39.0 85.024002 29.0 85.028603 329.0 87.007599 163.0 99.0075 100.0 100.258598 31.0 103.898804 27.0 113.023499 519.0 115.002296 45.0 119.4272 37.0 171.102005 116.0 172.698807 29.0 193.035995 35.0 196.134201 60.0 196.457901 32.0 197.191193 46.0 199.134094 42.0 214.143997 79.0 215.126404 35.0 221.5336 126.0 232.155594 64.0 235.108795 28.0 242.139297 65.0 243.197098 39.0 296.135101 30.0 386.352386 32.0 422.328705 47.0 440.340393 270.0 458.349304 321.0 532.344177 32.0 572.380371 121.0 590.393372 32.0 616.372986 94.0 634.381409 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342752 PEPMASS=1089.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 910.4909 Da; putative annotation: N/A; putative formula: C64H68N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342752 SCANS=21213 81.033203 16.0 83.012802 80.0 85.028397 269.0 85.033699 22.0 87.007896 54.0 89.023399 618.0 89.0298 20.0 95.012802 107.0 97.028503 71.0 98.387299 16.0 99.007599 38.0 101.023399 508.0 113.023399 861.0 113.032402 29.0 113.036797 16.0 119.033798 71.0 124.015404 155.0 125.023399 170.0 129.018204 15.0 131.034195 100.0 142.026398 53.0 143.034103 119.0 149.044296 58.0 161.0448 999.0 161.060303 31.0 167.035004 24.0 179.055695 109.0 217.071594 18.0 225.140503 25.0 259.081909 16.0 287.078186 26.0 323.098511 34.0 381.368011 18.0 471.34671 31.0 525.360291 24.0 537.357727 34.0 597.38092 20.0 615.390015 29.0 633.390686 18.0 723.43158 49.0 735.427673 44.0 747.432312 29.0 753.439392 17.0 765.441711 36.0 777.439819 15.0 867.476379 38.0 885.486511 244.0 927.501282 78.0 1029.526367 22.0 1047.536133 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342753 PEPMASS=871.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 710.4255 Da; putative annotation: N/A; putative formula: C39H58N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342753 SCANS=21214 63.328899 78.0 71.012901 757.0 85.028702 169.0 89.023499 999.0 95.013 150.0 101.0233 498.0 113.023804 617.0 119.0345 114.0 125.024002 145.0 132.506393 68.0 142.026093 163.0 143.034302 431.0 179.056 131.0 182.251205 97.0 205.975006 73.0 209.083694 156.0 218.626602 249.0 218.654007 378.0 303.137604 127.0 303.174408 84.0 397.309814 94.0 415.322906 532.0 541.351074 201.0 559.363708 382.0 691.405029 113.0 695.426514 85.0 709.417725 142.0 721.414124 151.0 739.434082 104.0 871.46228 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342754 PEPMASS=415.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 208.08 Da; putative annotation: N/A; putative formula: C7H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run110:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342754 SCANS=21215 112.985497 33.0 145.029495 15.0 153.055893 12.0 173.499405 28.0 177.019394 67.0 192.042892 393.0 202.078796 155.0 202.100998 16.0 203.071594 10.0 207.066299 999.0 341.109406 12.0 369.134888 78.0 371.0784 21.0 371.114288 16.0 383.077301 10.0 415.079407 19.0 415.106415 34.0 415.140503 458.0 415.17569 103.0 415.204102 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342755 PEPMASS=464.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 164.0055 Da; putative annotation: N/A; putative formula: C15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342755 SCANS=21216 78.963303 169.0 89.019203 145.0 96.9645 145.0 154.050797 145.0 157.562698 145.0 160.962601 145.0 163.619507 145.0 177.986694 145.0 199.966904 145.0 200.955795 846.0 202.968994 145.0 220.9832 169.0 242.970596 169.0 260.957001 338.0 272.970093 145.0 300.047791 999.0 300.688385 145.0 301.046692 145.0 302.966309 169.0 338.012695 145.0 341.109985 145.0 344.119812 145.0 344.920593 145.0 375.012207 145.0 464.152191 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342756 PEPMASS=807.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 614.386 Da; putative annotation: N/A; putative formula: C34H54N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342756 SCANS=21217 59.013599 202.0 68.344498 146.0 69.996201 174.0 71.013901 334.0 72.993202 305.0 80.965302 166.0 85.029602 382.0 87.009201 183.0 99.4095 167.0 102.7248 185.0 108.014198 212.0 108.991402 174.0 112.278397 182.0 113.024696 999.0 119.398003 185.0 128.248398 208.0 131.387299 170.0 160.651794 183.0 167.840897 215.0 170.261597 182.0 193.035797 463.0 216.121704 723.0 261.234985 190.0 302.964691 176.0 325.743896 179.0 351.056396 659.0 352.117188 206.0 443.084595 207.0 800.177429 217.0 807.420715 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342757 PEPMASS=185.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 35.9751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342757 SCANS=21218 71.014 641.0 72.993401 35.0 73.9216 28.0 78.959503 200.0 80.050797 37.0 83.014397 35.0 85.030098 208.0 85.066597 151.0 87.0093 50.0 89.025101 641.0 92.253197 38.0 94.030998 36.0 96.010002 31.0 97.030502 50.0 97.066704 831.0 99.0093 43.0 99.046501 40.0 100.790001 29.0 101.025497 374.0 108.797897 33.0 110.986603 463.0 111.009804 26.0 113.025803 318.0 113.037102 152.0 113.062302 54.0 114.057602 42.0 123.046303 81.0 124.040901 237.0 125.0252 82.0 126.056396 41.0 129.394699 32.0 131.035507 155.0 141.055893 305.0 141.075302 61.0 141.091705 37.0 141.102493 34.0 142.066605 44.0 142.348007 36.0 145.014099 78.0 147.065903 57.0 149.045105 209.0 153.435898 31.0 155.0345 41.0 167.033997 41.0 168.028702 67.0 185.020599 999.0 185.044006 153.0 185.062607 42.0 185.092102 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342758 PEPMASS=693.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 500.2346 Da; putative annotation: N/A; putative formula: C21H39N6O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:35:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342758 SCANS=21219 71.014 13.0 79.734299 12.0 83.548401 10.0 85.029701 12.0 99.009903 19.0 113.026001 15.0 117.035698 23.0 122.059898 10.0 134.037704 721.0 143.378098 13.0 149.060593 105.0 153.092102 15.0 160.015503 83.0 175.038193 158.0 178.025497 51.0 193.049194 999.0 205.122696 49.0 267.212585 11.0 345.226807 16.0 381.907196 10.0 693.271729 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342759 PEPMASS=711.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 208.0626 Da; putative annotation: N/A; putative formula: C7H9N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097001_n:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342759 SCANS=21220 56.5937 236.0 57.172501 222.0 61.986801 293.0 71.012299 619.0 76.005997 252.0 76.963402 263.0 81.788902 256.0 85.773399 228.0 89.022797 759.0 91.148903 307.0 96.958504 999.0 101.023201 753.0 113.023003 478.0 137.514999 262.0 167.020096 330.0 179.055603 640.0 197.089493 258.0 207.050995 402.0 217.498199 287.0 221.065399 386.0 302.971985 293.0 383.118805 544.0 701.345886 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342760 PEPMASS=295.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 118.0784 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:8578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342760 SCANS=21221 57.0406 296.0 73.037903 167.0 87.009102 759.0 135.077896 569.0 139.0327 231.0 177.093094 999.0 179.111801 175.0 182.1203 352.0 203.100998 279.0 203.108093 279.0 253.182495 208.0 277.217194 978.0 279.201599 436.0 295.121613 561.0 295.223114 673.0 295.235504 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342761 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 280.1152 Da; putative annotation: N/A; putative formula: C16H16N4O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342761 SCANS=21222 59.012501 83.0 71.012398 82.0 73.027802 14.0 83.012299 14.0 85.028099 35.0 87.007202 15.0 88.986603 47.0 89.023003 99.0 99.007103 15.0 101.023003 75.0 111.007401 17.0 113.022903 37.0 119.033699 35.0 121.028198 159.0 123.007202 14.0 125.023003 16.0 127.002403 17.0 135.064896 51.0 136.986603 14.0 137.023407 39.0 137.9944 11.0 138.031296 20.0 139.002594 23.0 153.018799 18.0 153.054596 299.0 154.060501 22.0 166.997498 12.0 173.059692 37.0 181.013397 47.0 182.021103 87.0 183.029007 40.0 196.036697 32.0 197.044601 999.0 198.047394 21.0 211.060593 42.0 224.031601 33.0 225.039307 20.0 239.055496 253.0 269.066895 21.0 281.065613 19.0 285.061798 14.0 299.077087 49.0 341.088715 21.0 477.161499 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342762 PEPMASS=297.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of pyrraline (delta mass: 43.9932 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:192_p13_240min_VM_UR_Claudia_r1_DDA_NEG:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342762 SCANS=21223 70.963203 60.0 85.385002 57.0 85.392097 137.0 85.405602 63.0 91.368401 49.0 91.376297 62.0 91.382202 55.0 91.403801 150.0 91.420197 82.0 91.429497 87.0 91.434402 80.0 91.451202 104.0 91.459999 56.0 91.470497 48.0 91.476097 49.0 91.4851 61.0 91.495903 74.0 91.510803 66.0 91.521896 84.0 91.5476 60.0 107.050201 48.0 121.065903 99.0 127.653801 91.0 127.678101 49.0 127.683197 50.0 127.695099 97.0 127.7173 51.0 127.7295 81.0 127.747002 74.0 127.761902 69.0 127.803902 74.0 165.055496 90.0 189.055099 240.0 190.688004 93.0 190.726105 74.0 190.746704 58.0 190.764099 53.0 190.804703 93.0 190.845001 58.0 190.878693 50.0 190.923706 71.0 191.875397 60.0 199.975296 61.0 200.872604 106.0 207.833405 57.0 217.088196 81.0 251.105698 74.0 253.122803 999.0 263.038696 96.0 283.852203 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342763 PEPMASS=343.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 146.0555 Da; putative annotation: N/A; putative formula: C10H10O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096969_n:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342763 SCANS=21224 60.640099 128.0 66.633003 130.0 67.164001 107.0 82.653702 122.0 84.217697 124.0 96.958397 167.0 99.043503 138.0 125.0233 183.0 133.392105 119.0 138.030701 181.0 153.054398 437.0 174.933701 147.0 181.050598 304.0 182.021606 184.0 184.895203 121.0 197.044403 999.0 254.710098 133.0 285.076508 209.0 343.118195 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342764 PEPMASS=155.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 17.9298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_0_tech2-neg:scan:12371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342764 SCANS=21225 59.080601 653.0 73.180298 71.0 83.085297 42.0 84.216698 30.0 97.190002 36.0 98.196297 116.0 99.140099 141.0 108.013901 50.0 110.028999 161.0 111.060699 719.0 112.0951 34.0 113.092598 32.0 125.021202 41.0 125.957802 45.0 127.041199 201.0 133.600296 81.0 136.042892 71.0 137.064102 999.0 154.174896 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342765 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 102.0326 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342765 SCANS=21226 44.996498 254.0 59.011101 927.0 68.998901 109.0 71.009598 380.0 73.027496 380.0 73.980598 109.0 75.009201 109.0 76.996399 109.0 79.473801 109.0 81.031097 109.0 83.010201 254.0 85.026199 954.0 85.5896 109.0 87.004799 999.0 89.022003 507.0 92.367798 109.0 95.0177 109.0 97.028297 127.0 101.022202 848.0 111.006798 380.0 113.020699 815.0 115.040703 109.0 117.020798 254.0 117.928596 254.0 119.036102 127.0 125.018898 109.0 125.895699 109.0 129.016495 127.0 137.027695 127.0 155.032898 109.0 158.988007 109.0 161.044907 109.0 164.950897 109.0 171.025406 109.0 174.994202 109.0 183.020706 109.0 189.043198 109.0 194.927704 109.0 213.0504 109.0 219.053299 109.0 230.984406 109.0 240.975098 109.0 248.970505 109.0 261.002808 109.0 278.963593 127.0 279.235901 254.0 311.179901 127.0 338.145203 109.0 339.203003 254.0 339.334991 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342766 PEPMASS=989.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1061 Da; putative annotation: Sucrose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_37_E-SW-Ms-Inc_2__290:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342766 SCANS=21227 71.013603 280.0 79.293701 146.0 84.529404 138.0 89.024498 304.0 95.014099 145.0 95.626701 155.0 101.024597 588.0 101.5681 153.0 113.025002 460.0 125.530602 168.0 161.045898 752.0 179.057007 194.0 205.023804 157.0 341.111115 276.0 425.132202 185.0 465.919189 169.0 503.167511 185.0 516.22937 161.0 665.2099 448.0 707.2276 208.0 749.239319 376.0 827.26947 562.0 869.273682 247.0 911.305115 228.0 989.317383 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342767 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-3-E209_IR002__200:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342767 SCANS=21228 51.153198 56.0 56.890999 71.0 57.3965 78.0 59.012199 999.0 62.275299 83.0 71.012199 806.0 75.678497 71.0 85.028099 94.0 89.022697 669.0 101.022797 572.0 103.033699 81.0 113.022903 92.0 119.033401 143.0 142.872299 80.0 149.044296 184.0 151.059998 130.0 159.408203 91.0 176.343094 77.0 246.805603 81.0 258.394287 79.0 313.113495 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342768 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 162.0532 Da; putative annotation: MANNOSE; putative formula: C6H10O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342768 SCANS=21229 58.886299 104.0 59.012199 283.0 69.017998 102.0 69.072403 85.0 71.012398 185.0 75.878098 83.0 84.964203 91.0 85.027901 121.0 87.560204 100.0 89.022697 224.0 96.958603 184.0 101.023102 113.0 110.926804 89.0 113.023201 113.0 118.9645 156.0 134.956497 102.0 138.030396 130.0 139.790298 91.0 153.054398 267.0 161.081299 203.0 182.022202 213.0 182.057495 117.0 195.4561 109.0 197.044998 999.0 197.081894 296.0 211.059906 120.0 239.055298 816.0 245.034698 355.0 291.039795 190.0 299.077911 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342769 PEPMASS=236.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_68:scan:5698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342769 SCANS=21230 178.0746 181.0 190.101105 999.0 192.053802 245.0 192.102203 514.0 209.140594 651.0 218.097794 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342770 PEPMASS=236.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:4305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342770 SCANS=21231 54.022701 43.0 59.012199 55.0 61.986698 364.0 69.305496 46.0 71.012199 136.0 74.023102 999.0 88.038696 562.0 96.026703 56.0 96.6082 55.0 102.359299 52.0 129.018097 141.0 146.0448 795.0 147.027496 74.0 193.987 62.0 232.076706 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342771 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342771 SCANS=21232 50.925201 135.0 59.012501 160.0 59.012901 231.0 59.013401 243.0 59.013802 188.0 71.012001 174.0 71.012497 484.0 71.0131 825.0 71.013702 999.0 71.014198 707.0 71.014801 367.0 72.992104 164.0 72.992699 209.0 72.993202 190.0 80.964104 146.0 80.964798 205.0 80.9655 203.0 80.966202 142.0 85.028503 177.0 85.029297 223.0 85.029999 192.0 87.006798 361.0 87.007599 688.0 87.0084 991.0 87.009102 879.0 87.009903 544.0 87.010696 232.0 89.024002 168.0 89.024803 187.0 89.025597 145.0 95.4935 131.0 101.021896 131.0 101.022797 331.0 101.023804 536.0 101.024696 583.0 101.025703 411.0 101.026703 159.0 113.022903 163.0 113.024101 231.0 113.0252 232.0 113.026398 160.0 135.0298 167.0 135.031296 206.0 135.032806 180.0 139.864105 136.0 139.865707 143.0 161.290405 133.0 177.037704 201.0 177.039902 250.0 177.042099 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342772 PEPMASS=515.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 322.142 Da; putative annotation: N/A; putative formula: C12H19N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342772 SCANS=21233 57.0331 155.0 58.973801 79.0 59.012402 999.0 71.012398 665.0 73.028099 75.0 84.136002 74.0 85.027901 165.0 89.023003 817.0 99.043701 79.0 101.022903 107.0 103.829803 82.0 105.2061 80.0 107.049202 87.0 113.023201 125.0 141.534302 87.0 151.038895 459.0 167.068604 115.0 178.663696 81.0 194.057297 100.0 209.080902 295.0 217.087799 197.0 232.110596 479.0 247.098297 156.0 247.134598 257.0 262.121613 353.0 273.11441 109.0 277.145996 252.0 280.131989 181.0 289.072693 151.0 291.125397 157.0 295.155701 393.0 317.070099 119.0 317.10379 765.0 321.13501 747.0 335.117798 119.0 347.114105 243.0 427.196106 129.0 515.176208 803.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342773 PEPMASS=717.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 524.1417 Da; putative annotation: N/A; putative formula: C30H26N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342773 SCANS=21234 57.034801 26.0 59.014099 120.0 65.107498 16.0 69.035004 53.0 71.014198 161.0 72.233597 18.0 72.9935 55.0 73.0298 275.0 78.959602 34.0 83.014397 47.0 85.0298 431.0 85.036003 31.0 87.009102 999.0 89.0252 18.0 93.407799 16.0 95.014198 64.0 96.960701 60.0 97.029999 118.0 99.009399 27.0 101.024696 87.0 103.040497 129.0 111.009697 23.0 112.040497 22.0 113.025002 611.0 115.004402 139.0 115.0411 28.0 126.056503 19.0 127.040398 24.0 129.020096 73.0 131.035507 149.0 139.004105 28.0 157.014999 211.0 173.046204 72.0 175.025696 859.0 175.045502 22.0 217.036499 262.0 217.060806 25.0 264.40741 16.0 319.069397 34.0 361.077911 21.0 365.437286 17.0 495.101715 75.0 513.108704 36.0 537.11377 72.0 555.123718 74.0 597.134094 30.0 657.155396 23.0 699.165771 103.0 717.159729 105.0 717.321411 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342774 PEPMASS=265.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 56.0756 Da; putative annotation: N/A; putative formula: C3H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P47:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342774 SCANS=21235 209.072906 561.0 229.0466 77.0 236.142105 561.0 247.133194 500.0 265.148407 300.0 265.148407 431.0 265.151001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342775 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342775 SCANS=21236 148.752899 80.0 149.132904 36.0 152.587494 39.0 173.529297 120.0 173.547394 649.0 221.065704 999.0 263.075897 66.0 281.088989 48.0 293.088409 75.0 300.503693 54.0 321.077911 69.0 323.09729 789.0 341.108307 607.0 443.140106 90.0 485.141815 50.0 486.717102 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342776 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342776 SCANS=21237 53.899101 132.0 57.778801 161.0 59.012501 462.0 59.274601 141.0 63.9837 134.0 69.250198 154.0 69.730202 148.0 71.012497 545.0 74.675499 146.0 75.007202 996.0 75.408997 156.0 78.634499 153.0 85.028198 631.0 85.850403 150.0 87.007301 346.0 89.023201 181.0 94.494797 163.0 113.022797 414.0 199.684906 186.0 215.366104 175.0 230.615997 185.0 245.113098 178.0 249.253693 195.0 267.072296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342777 PEPMASS=259.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 15.0137 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:12648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342777 SCANS=21238 70.551003 25.0 95.013901 14.0 103.920898 10.0 128.0103 16.0 161.010498 20.0 161.012894 12.0 161.024399 779.0 161.037994 20.0 162.027893 56.0 173.024307 76.0 189.019699 36.0 192.990295 14.0 201.055496 167.0 202.059799 21.0 216.079102 281.0 216.099197 16.0 217.082794 49.0 218.986496 12.0 244.052902 13.0 244.074005 999.0 245.077103 137.0 246.079803 11.0 258.979095 15.0 259.097595 246.0 259.123993 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342778 PEPMASS=473.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE10 (delta mass: 322.0894 Da; putative annotation: N/A; putative formula: C10H14N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:5697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342778 SCANS=21239 50.2215 22.0 51.8069 22.0 54.446602 21.0 57.033901 31.0 57.422199 22.0 59.0131 82.0 61.622002 24.0 62.508999 29.0 63.3587 28.0 71.013298 366.0 71.128899 25.0 78.809601 30.0 78.8937 23.0 80.210602 26.0 83.013298 90.0 83.394096 27.0 85.029099 406.0 85.033997 36.0 87.008301 75.0 89.024101 112.0 97.029404 54.0 101.0242 83.0 103.747902 29.0 111.0084 33.0 113.0243 322.0 117.0849 30.0 129.472107 26.0 151.061096 261.0 154.729904 28.0 173.045502 142.0 269.0177 27.0 300.190704 28.0 300.227997 29.0 312.177399 29.0 433.778412 28.0 441.122711 37.0 444.112915 28.0 473.150909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342779 PEPMASS=1051.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 888.4716 Da; putative annotation: N/A; putative formula: C60H65N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342779 SCANS=21240 52.6605 25.0 53.402699 24.0 54.516899 23.0 57.033298 25.0 59.012402 999.0 69.033203 30.0 71.012398 334.0 71.289398 28.0 71.612999 26.0 73.028099 258.0 81.033203 46.0 82.473602 35.0 83.012497 45.0 83.048798 36.0 85.028 364.0 87.044197 31.0 89.023003 247.0 91.337097 26.0 97.028099 46.0 99.043701 55.0 101.023102 322.0 103.038902 153.0 108.0205 68.0 109.028198 86.0 110.744499 30.0 114.292099 32.0 115.038803 36.0 115.094101 26.0 116.0383 27.0 119.033699 42.0 125.023201 48.0 126.031097 158.0 127.038803 131.0 145.049393 366.0 147.089996 36.0 232.934799 27.0 449.292206 38.0 467.294586 50.0 474.544891 30.0 595.352112 67.0 610.986206 40.0 613.35553 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342780 PEPMASS=587.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 394.2784 Da; putative annotation: N/A; putative formula: C27H39P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:5159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342780 SCANS=21241 58.476601 10.0 82.8731 12.0 90.025803 13.0 91.863701 14.0 92.8927 12.0 99.703102 13.0 109.185097 14.0 117.396698 14.0 121.3284 12.0 134.036102 467.0 149.059692 327.0 160.015305 94.0 175.023804 22.0 175.0392 603.0 193.049896 999.0 281.245789 17.0 313.573608 15.0 351.536896 14.0 450.224396 16.0 519.332581 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342781 PEPMASS=461.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 282.1467 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342781 SCANS=21242 50.345798 100.0 59.013802 584.0 63.1455 108.0 68.995697 172.0 71.013802 344.0 78.999901 142.0 85.029602 197.0 101.024597 313.0 113.0243 232.0 135.670395 141.0 161.045807 223.0 165.092499 999.0 189.6698 130.0 267.108887 288.0 310.627594 148.0 313.425598 150.0 366.886292 157.0 454.159607 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342782 PEPMASS=245.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Ser (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342782 SCANS=21243 59.014999 262.0 72.043404 72.0 74.023102 330.0 129.103897 871.0 141.100296 657.0 159.106506 215.0 171.109604 445.0 183.117004 115.0 201.045502 241.0 215.105606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342783 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 506.4646 Da; putative annotation: N/A; putative formula: C25H54N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S044:scan:12252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342783 SCANS=21244 101.0242 86.0 103.003403 114.0 113.024399 323.0 114.026901 44.0 117.019501 42.0 130.067001 126.0 131.035706 130.0 174.056305 245.0 175.024597 270.0 193.0354 879.0 194.039001 118.0 195.039093 41.0 203.002502 197.0 221.045395 49.0 291.05249 61.0 299.076813 45.0 309.15271 62.0 348.991211 42.0 350.087311 999.0 351.090607 495.0 352.094513 180.0 361.147797 121.0 363.169495 58.0 371.095306 80.0 372.071106 87.0 377.142487 83.0 388.044495 141.0 389.144714 64.0 391.158386 46.0 397.078186 42.0 399.128906 43.0 401.108887 44.0 401.149414 43.0 403.160309 66.0 405.177612 64.0 433.112213 100.0 437.108612 152.0 438.117004 47.0 445.170288 52.0 447.182709 86.0 449.200714 83.0 485.163605 93.0 628.24353 45.0 645.232117 63.0 660.243774 48.0 661.195312 43.0 662.200928 73.0 689.182373 40.0 698.264404 62.0 698.974304 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342784 PEPMASS=829.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 570.4657 Da; putative annotation: N/A; putative formula: C38H66O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:5958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342784 SCANS=21245 78.957901 307.0 80.7789 15.0 86.451797 15.0 90.099998 13.0 96.968597 97.0 103.854103 16.0 119.112503 12.0 121.649002 13.0 125.247902 13.0 134.543198 17.0 152.995193 309.0 157.360397 14.0 197.390198 14.0 198.008698 14.0 206.187805 14.0 223.001297 140.0 233.228104 29.0 236.689194 20.0 241.011902 457.0 253.217499 999.0 259.022614 58.0 270.403503 14.0 277.216888 792.0 297.037994 26.0 491.188995 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342785 PEPMASS=291.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 125.0488 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342785 SCANS=21246 72.007599 18.0 80.963898 90.0 82.959602 18.0 92.657501 15.0 92.662598 15.0 98.059799 61.0 107.048698 44.0 121.028099 44.0 134.036499 11.0 135.044205 168.0 146.059998 35.0 148.076096 999.0 192.065506 90.0 230.118393 18.0 253.293304 10.0 273.1716 14.0 274.107513 55.0 290.167206 14.0 291.107086 28.0 291.135315 928.0 291.180908 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342786 PEPMASS=885.746 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.7233 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:13582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342786 SCANS=21247 61.372898 23.0 78.958801 434.0 79.997803 23.0 89.290497 22.0 96.969498 103.0 120.706497 24.0 123.468399 24.0 127.547501 22.0 152.995895 412.0 178.280106 50.0 223.001907 146.0 241.012604 737.0 241.041107 30.0 259.023193 76.0 259.244812 65.0 265.147797 78.0 281.250214 30.0 283.265289 999.0 284.269012 78.0 297.040009 62.0 303.234314 641.0 304.237396 60.0 315.049194 33.0 401.254486 24.0 419.259308 132.0 581.314514 63.0 885.55658 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342787 PEPMASS=718.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 524.4547 Da; putative annotation: N/A; putative formula: C31H60N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342787 SCANS=21248 53.7346 37.0 58.310699 43.0 59.013 317.0 61.276199 43.0 62.853802 37.0 64.229897 40.0 71.012901 238.0 73.028801 51.0 77.469002 42.0 85.028999 138.0 89.023903 143.0 97.7379 41.0 101.0243 105.0 102.316597 44.0 133.701294 46.0 184.636307 52.0 194.103394 243.0 199.170197 396.0 212.201294 512.0 221.835297 53.0 376.269989 999.0 467.763611 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342788 PEPMASS=487.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 294.0744 Da; putative annotation: N/A; putative formula: C17H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342788 SCANS=21249 57.033699 352.0 59.012901 889.0 71.013 284.0 72.992104 864.0 73.028603 434.0 75.007896 286.0 80.964401 700.0 83.0494 275.0 85.028702 480.0 87.008003 611.0 87.044502 283.0 95.049301 295.0 96.959198 900.0 97.028702 516.0 97.065201 228.0 99.008003 253.0 99.044403 336.0 107.049103 299.0 111.007698 361.0 111.044197 429.0 113.023598 352.0 121.0653 359.0 123.044601 275.0 123.080597 297.0 125.023399 378.0 125.060303 482.0 127.039398 254.0 135.080994 398.0 137.060394 451.0 139.039795 256.0 143.034607 220.0 149.061005 258.0 151.039093 296.0 151.076706 254.0 161.059906 254.0 161.095901 251.0 163.076599 205.0 167.070801 254.0 175.025497 221.0 175.076202 264.0 177.091599 227.0 189.091995 259.0 191.070801 224.0 205.123093 222.0 225.008698 412.0 231.138596 255.0 381.115112 226.0 425.108185 284.0 443.109192 456.0 487.099915 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342789 PEPMASS=566.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 307.0846 Da; putative annotation: N/A; putative formula: C18H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_1:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342789 SCANS=21250 60.619202 66.0 69.438904 66.0 70.411598 253.0 78.957397 172.0 82.433403 64.0 96.958397 768.0 97.715302 94.0 104.637199 72.0 111.419098 82.0 128.0345 79.0 138.203796 72.0 143.046204 137.0 148.849594 69.0 154.984207 66.0 184.143799 64.0 241.013107 111.0 254.077499 106.0 272.087402 264.0 293.631805 70.0 306.0784 999.0 323.030212 237.0 378.101196 306.0 400.082092 79.0 445.990509 91.0 468.133392 112.0 548.911194 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342790 PEPMASS=170.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 2.0043 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C8_174:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342790 SCANS=21251 60.986401 25.0 74.990196 35.0 76.969498 35.0 78.965202 33.0 86.986 310.0 89.024101 57.0 93.001198 37.0 94.980301 15.0 96.976097 56.0 127.076202 39.0 132.996201 73.0 150.988693 999.0 151.007507 12.0 152.955093 12.0 152.968002 442.0 152.984207 114.0 154.963806 17.0 168.999207 595.0 170.978607 64.0 170.994995 169.0 171.066299 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342791 PEPMASS=685.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 506.3648 Da; putative annotation: N/A; putative formula: C20H46N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098432_n:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342791 SCANS=21252 54.835098 463.0 56.1488 462.0 59.012501 589.0 65.295601 417.0 65.303596 425.0 70.098503 437.0 71.012398 827.0 78.957497 653.0 82.677399 510.0 89.023102 745.0 108.971901 621.0 119.033501 610.0 125.095703 894.0 161.045593 635.0 187.096695 999.0 229.582794 552.0 271.748596 621.0 385.190887 564.0 457.0047 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342792 PEPMASS=409.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 320.1114 Da; putative annotation: N/A; putative formula: C16H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342792 SCANS=21253 50.724602 188.0 59.012501 999.0 59.0467 159.0 70.7295 438.0 71.012497 475.0 78.585197 138.0 82.228897 155.0 87.314003 155.0 89.023201 338.0 98.524597 187.0 99.7883 201.0 101.023499 206.0 111.007401 157.0 113.022301 265.0 127.099998 184.0 310.102112 198.0 379.122803 199.0 391.12619 249.0 409.133911 949.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342793 PEPMASS=786.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicoumaroyl Spermidine (delta mass: 350.2093 Da; putative annotation: N/A; putative formula: C20H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342793 SCANS=21254 119.051903 15.0 145.0298 10.0 290.186615 12.0 316.16449 182.0 317.164001 20.0 348.195404 17.0 349.19281 23.0 349.207794 16.0 350.106293 11.0 436.224487 999.0 437.232513 70.0 438.227997 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342794 PEPMASS=911.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 750.4552 Da; putative annotation: N/A; putative formula: C54H58N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342794 SCANS=21255 71.012001 960.0 72.991402 177.0 73.027802 343.0 75.007202 483.0 80.054001 106.0 85.027802 999.0 87.007202 480.0 87.043503 218.0 89.022598 182.0 99.007202 518.0 101.022697 336.0 113.022903 807.0 115.038696 410.0 118.758598 110.0 131.033401 613.0 131.428299 114.0 137.408005 115.0 143.033707 351.0 145.048492 151.0 152.993103 125.0 178.906097 110.0 205.070801 264.0 217.324997 151.0 344.124115 134.0 375.480988 129.0 427.774414 133.0 911.496094 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342795 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 162.0542 Da; putative annotation: MANNOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342795 SCANS=21256 57.033501 120.0 59.0117 561.0 61.982601 120.0 69.031097 120.0 71.011398 140.0 72.989799 561.0 73.602203 120.0 83.009697 120.0 85.0243 140.0 89.019997 561.0 95.019798 140.0 101.027199 140.0 103.000198 281.0 111.006104 120.0 113.024498 929.0 115.002296 120.0 124.282204 120.0 124.482803 120.0 129.010895 120.0 131.034897 281.0 133.011398 281.0 135.5224 120.0 138.0569 120.0 138.994797 120.0 145.020203 120.0 149.0401 120.0 156.533493 120.0 157.015701 120.0 159.029602 120.0 166.985001 120.0 173.048401 120.0 174.645706 120.0 175.026596 281.0 178.057205 120.0 180.8983 120.0 192.442596 120.0 193.031906 999.0 193.893906 120.0 217.037003 120.0 221.197601 120.0 235.052704 140.0 238.792801 120.0 238.979599 120.0 239.210007 120.0 240.078003 120.0 277.054688 742.0 281.038605 120.0 295.074707 421.0 295.192993 120.0 355.083801 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342796 PEPMASS=368.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 189.9403 Da; putative annotation: N/A; putative formula: C6H6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342796 SCANS=21257 57.033501 53.0 59.012901 372.0 71.012802 167.0 72.991798 74.0 73.028397 72.0 83.049103 49.0 85.028297 68.0 87.007698 57.0 87.043999 30.0 89.023499 146.0 97.028397 35.0 99.0439 50.0 101.023399 94.0 109.0644 34.0 111.044403 28.0 112.984398 31.0 113.023102 110.0 113.059898 27.0 115.039001 40.0 119.033699 31.0 123.043999 46.0 125.023499 29.0 125.059799 43.0 127.075203 30.0 135.044693 31.0 139.075302 31.0 151.075897 31.0 153.054504 28.0 161.944794 33.0 162.952805 282.0 164.949402 40.0 165.091293 28.0 175.111496 30.0 177.090698 35.0 190.947906 30.0 204.963699 29.0 205.934601 39.0 206.943298 814.0 207.946701 83.0 208.940598 145.0 220.423904 63.0 220.960297 32.0 248.9543 247.0 278.965515 29.0 308.977509 80.0 325.165314 36.0 368.996704 999.0 369.11319 37.0 369.15451 40.0 369.194305 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342797 PEPMASS=1291.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1098.0076 Da; putative annotation: N/A; putative formula: C66H135N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G5_RG5_01_8293:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342797 SCANS=21258 71.014603 34.0 72.996696 42.0 73.032402 22.0 76.745499 27.0 85.025497 25.0 89.023003 44.0 90.027603 20.0 95.012497 19.0 101.021599 28.0 103.0028 153.0 113.022202 355.0 115.002403 24.0 131.035004 131.0 133.010803 98.0 145.055801 21.0 153.015793 50.0 154.997803 213.0 157.009003 42.0 161.046494 21.0 163.036896 32.0 166.996902 61.0 175.022507 45.0 193.035599 999.0 194.041 18.0 205.068604 22.0 215.011093 39.0 219.0065 19.0 227.056396 26.0 243.047897 34.0 288.991913 30.0 337.118011 162.0 338.118805 30.0 437.307007 23.0 447.136688 21.0 455.314789 99.0 456.314392 36.0 499.165588 41.0 500.319885 19.0 517.331177 19.0 553.150085 24.0 568.91272 20.0 595.153076 32.0 607.593384 18.0 620.416809 44.0 693.351624 46.0 715.341614 56.0 716.36377 20.0 1279.562012 306.0 1280.570557 196.0 1281.594727 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342798 PEPMASS=543.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 382.1487 Da; putative annotation: N/A; putative formula: C26H23OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342798 SCANS=21259 59.012798 290.0 71.012802 363.0 72.991898 227.0 73.028503 142.0 75.007797 418.0 83.012901 375.0 85.028603 460.0 89.023201 202.0 95.012901 193.0 97.028397 176.0 99.007599 265.0 99.044403 199.0 101.023201 399.0 103.002899 185.0 107.892403 181.0 113.023598 999.0 143.034698 218.0 179.055099 259.0 189.040298 618.0 219.563599 963.0 249.061996 499.0 273.360992 172.0 303.153595 279.0 543.195374 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342799 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 296.141 Da; putative annotation: N/A; putative formula: C19H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342799 SCANS=21260 50.507702 49.0 54.183701 50.0 57.971298 53.0 59.013 89.0 59.482899 57.0 67.752098 64.0 71.013 80.0 72.992401 114.0 73.875603 55.0 75.008003 999.0 83.012703 75.0 83.049599 140.0 89.024002 157.0 89.570702 62.0 91.913101 251.0 115.370399 63.0 120.410896 62.0 133.187897 62.0 161.168594 66.0 169.014008 176.0 172.601196 70.0 180.413605 61.0 189.092102 420.0 189.252396 64.0 190.094894 78.0 295.133606 215.0 322.408203 76.0 369.857513 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342800 PEPMASS=289.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_203_EF43-TxCtrl-NH4NO3-Norig-w5-12h_3__233:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342800 SCANS=21261 59.012901 290.0 61.987301 16.0 196.993301 24.0 204.988998 15.0 209.002304 16.0 209.1539 999.0 215.004501 17.0 228.988495 23.0 229.022202 31.0 248.994995 23.0 251.049393 14.0 253.1436 863.0 288.985504 31.0 289.179901 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342801 PEPMASS=571.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 312.0238 Da; putative annotation: N/A; putative formula: C4H8N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC3-0803-NEG:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342801 SCANS=21262 96.970596 194.0 138.978394 87.0 198.997299 87.0 259.019897 631.0 273.043793 81.0 289.038513 623.0 360.974701 444.0 390.973602 583.0 571.03833 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342802 PEPMASS=380.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF7-07312018-3:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342802 SCANS=21263 78.959503 999.0 96.974403 161.0 102.956902 161.0 150.986801 161.0 162.969406 161.0 168.985504 161.0 190.970596 161.0 208.662506 161.0 210.997803 322.0 218.018997 161.0 233.022202 161.0 252.997696 161.0 263.056488 161.0 272.870392 161.0 280.022095 161.0 283.983398 161.0 301.032013 161.0 302.0224 161.0 323.037903 645.0 328.961395 161.0 344.998688 322.0 353.674011 161.0 380.974304 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342803 PEPMASS=265.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 35.982 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342803 SCANS=21264 56.926102 20.0 76.957497 21.0 85.535896 20.0 96.958504 76.0 113.022797 632.0 116.896698 19.0 139.001694 28.0 151.001404 35.0 157.012497 82.0 202.999603 92.0 229.033997 999.0 229.053696 18.0 265.011993 83.0 265.146912 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342804 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 324.1059 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342804 SCANS=21265 89.023399 256.0 96.435303 132.0 101.024498 267.0 107.069901 132.0 111.738503 150.0 113.0242 231.0 142.060593 144.0 161.0448 163.0 173.530197 312.0 173.549301 999.0 179.054794 385.0 271.632294 162.0 341.105103 274.0 383.117188 425.0 451.200897 133.0 513.443787 179.0 579.41803 181.0 614.70697 152.0 665.210999 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342805 PEPMASS=373.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 198.1619 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342805 SCANS=21266 57.033199 300.0 57.0336 536.0 57.034 740.0 57.034401 617.0 57.034901 359.0 59.012901 256.0 59.013302 314.0 59.013699 226.0 71.012901 231.0 71.013496 307.0 71.014099 235.0 79.956299 252.0 79.957001 403.0 79.957703 441.0 79.958397 288.0 85.028 285.0 85.028702 498.0 85.029503 667.0 85.030197 535.0 85.030998 309.0 113.022202 396.0 113.0233 709.0 113.024399 969.0 113.025597 795.0 113.026703 472.0 121.028099 338.0 121.029404 524.0 121.030701 519.0 121.031898 327.0 179.068497 200.0 179.070801 317.0 179.073105 301.0 197.148895 323.0 197.151505 655.0 197.154099 999.0 197.156799 962.0 197.159393 607.0 197.162003 276.0 259.019012 266.0 259.02301 500.0 259.026886 715.0 259.030914 626.0 259.03479 382.0 373.079315 194.0 373.08609 413.0 373.092987 646.0 373.099792 631.0 373.106598 399.0 373.257507 265.0 373.264313 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342806 PEPMASS=576.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 397.3194 Da; putative annotation: N/A; putative formula: C23H43NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H3:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342806 SCANS=21267 59.0131 847.0 65.361298 234.0 71.013298 714.0 87.527603 236.0 89.0243 999.0 92.705399 222.0 95.026398 302.0 101.024696 850.0 102.480598 270.0 103.385399 232.0 108.344002 319.0 119.034897 415.0 135.140594 277.0 161.0065 266.0 281.286896 262.0 352.323914 493.0 396.314514 294.0 438.530914 295.0 535.049011 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342807 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.0046 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:215_p2_240min_VM_UR_Claudia_r1_DDA_NEG:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342807 SCANS=21268 53.9711 11.0 53.983101 21.0 53.988201 10.0 53.992001 13.0 53.995098 16.0 54.0 18.0 54.005199 22.0 54.013699 19.0 54.0228 10.0 54.028198 11.0 54.048199 11.0 54.059502 10.0 54.071301 10.0 59.014099 49.0 69.034798 12.0 69.334801 12.0 69.349998 12.0 69.352798 11.0 69.375504 11.0 71.014 18.0 83.013901 12.0 85.029602 46.0 85.352203 11.0 89.024498 36.0 92.328697 14.0 97.029602 73.0 101.024696 15.0 131.034897 122.0 143.035202 19.0 161.045303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342808 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342808 SCANS=21269 57.033501 372.0 59.012901 519.0 71.012802 299.0 72.991997 558.0 73.028397 750.0 75.007797 305.0 79.956398 213.0 80.963997 294.0 83.012703 251.0 85.028397 455.0 87.007599 406.0 95.049301 224.0 97.028397 272.0 99.007698 181.0 99.043999 287.0 101.023102 196.0 110.023903 185.0 111.0075 198.0 111.044098 348.0 113.023598 314.0 113.059601 253.0 115.039101 190.0 116.927597 385.0 121.064796 207.0 124.039597 194.0 125.023399 330.0 137.0233 208.0 137.059692 233.0 141.055099 189.0 160.841293 276.0 163.076294 190.0 165.055206 257.0 175.075302 231.0 187.0755 327.0 189.0914 316.0 199.076202 245.0 201.092102 226.0 205.086395 202.0 215.107101 238.0 225.881104 279.0 227.106705 227.0 255.102295 182.0 281.118988 215.0 285.113098 215.0 287.131592 186.0 301.111786 217.0 419.139404 236.0 433.153107 216.0 451.208801 255.0 495.145691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342809 PEPMASS=913.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 732.411 Da; putative annotation: N/A; putative formula: C42H52N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342809 SCANS=21270 63.908699 145.0 66.203903 124.0 71.013 357.0 81.782799 125.0 88.559303 132.0 89.023499 657.0 97.045097 160.0 101.023697 778.0 101.026901 144.0 103.039398 164.0 108.730003 154.0 112.574203 147.0 113.023499 339.0 119.034103 443.0 122.6474 160.0 124.647202 136.0 124.652199 148.0 127.001198 141.0 131.0345 166.0 143.033997 369.0 145.928497 174.0 163.060806 324.0 291.233093 143.0 303.510712 623.0 313.453613 153.0 352.483002 154.0 361.520203 146.0 675.026184 159.0 721.418579 279.0 867.47583 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342810 PEPMASS=843.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.3227 Da; putative annotation: N/A; putative formula: C35H48N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342810 SCANS=21271 58.804298 98.0 59.012798 212.0 64.1287 100.0 64.909401 113.0 67.6008 101.0 69.717598 97.0 70.406898 94.0 71.225502 106.0 73.028397 208.0 85.028198 120.0 89.023102 129.0 100.504997 97.0 101.023201 999.0 112.452301 116.0 113.023201 141.0 115.038803 135.0 119.0336 165.0 143.033997 167.0 147.405594 120.0 161.044296 236.0 163.059906 196.0 205.070908 259.0 219.679596 146.0 223.469604 119.0 247.081696 292.0 301.394501 130.0 303.505707 158.0 358.50351 122.0 473.453613 132.0 496.814697 119.0 530.40741 129.0 685.741516 114.0 807.401917 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342811 PEPMASS=425.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 119.0024 Da; putative annotation: N/A; putative formula: C5H2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_3:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342811 SCANS=21272 61.988998 266.0 128.035904 989.0 143.048599 310.0 160.005997 66.0 177.031204 69.0 179.046204 208.0 272.088593 813.0 304.054688 136.0 304.075104 181.0 306.077301 999.0 425.083588 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342812 PEPMASS=875.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 372.1663 Da; putative annotation: N/A; putative formula: C24H24N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342812 SCANS=21273 99.010101 186.0 99.043404 669.0 99.065598 108.0 101.019997 228.0 113.025902 283.0 119.036797 275.0 141.055801 233.0 143.031296 326.0 149.0215 167.0 161.046097 706.0 179.056198 468.0 180.037506 102.0 189.081406 303.0 221.059006 589.0 223.032501 177.0 225.076401 181.0 254.372299 92.0 263.075897 179.0 303.102905 195.0 305.094391 438.0 323.072205 186.0 323.110199 510.0 338.008911 199.0 341.113312 337.0 345.11499 108.0 379.009186 145.0 386.172211 136.0 449.132599 76.0 459.885712 213.0 461.174011 174.0 477.980408 60.0 478.102112 205.0 485.149109 368.0 491.202515 145.0 503.166504 251.0 511.195404 157.0 514.090393 99.0 567.2146 343.0 577.759277 121.0 607.189514 208.0 611.18042 114.0 629.151672 214.0 629.195007 457.0 647.197876 999.0 666.410278 126.0 667.218872 158.0 694.24762 66.0 729.257385 263.0 747.260071 135.0 830.30603 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342813 PEPMASS=260.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 62.9919 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_95NEG:scan:2738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342813 SCANS=21274 51.143101 27.0 54.4076 27.0 59.0826 23.0 60.624599 25.0 61.988602 137.0 70.427002 26.0 73.100502 26.0 85.471802 31.0 91.383499 24.0 93.376801 25.0 98.025101 41.0 102.038902 26.0 124.4487 29.0 134.923904 27.0 135.7211 30.0 147.046097 60.0 151.755905 31.0 154.050705 286.0 155.120895 27.0 160.062805 43.0 163.952606 30.0 164.072906 186.0 169.074493 72.0 191.947906 89.0 197.069504 999.0 216.0569 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342814 PEPMASS=999.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 806.4345 Da; putative annotation: N/A; putative formula: C37H66N4O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:4048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342814 SCANS=21275 103.002701 240.0 104.777496 35.0 113.023903 150.0 129.021805 80.0 131.036606 78.0 149.034897 80.0 156.210999 29.0 192.8405 63.0 192.891403 30.0 193.036301 756.0 193.185806 47.0 193.341003 30.0 193.820404 32.0 247.893494 39.0 250.0233 29.0 305.087402 102.0 379.918915 48.0 455.315613 140.0 456.317688 156.0 457.651489 83.0 516.899902 89.0 517.30603 54.0 729.881592 92.0 734.417297 60.0 761.414001 111.0 789.133179 62.0 810.328796 39.0 843.28302 35.0 855.41272 47.0 856.408081 39.0 857.397095 50.0 858.404175 90.0 897.411499 165.0 898.013916 30.0 905.03302 57.0 937.451477 51.0 939.462097 44.0 957.465576 99.0 957.557373 32.0 958.470581 122.0 958.676514 44.0 984.953491 59.0 997.423279 80.0 998.139771 35.0 998.325195 51.0 998.722595 45.0 999.440674 999.0 999.764221 50.0 999.846802 33.0 999.93689 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342815 PEPMASS=319.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 153.0437 Da; putative annotation: N/A; putative formula: C8H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342815 SCANS=21276 80.963699 41.0 107.048897 45.0 121.028503 46.0 126.054901 157.0 135.044205 171.0 146.060394 37.0 148.076004 999.0 166.026794 14.0 180.066406 20.0 192.066193 60.0 275.141815 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342816 PEPMASS=1073.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 894.4754 Da; putative annotation: N/A; putative formula: C54H72O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342816 SCANS=21277 85.028198 158.0 88.555 51.0 89.0233 458.0 95.012497 88.0 97.509003 57.0 101.023399 306.0 103.022903 47.0 113.023399 458.0 116.927696 59.0 119.033699 75.0 131.033905 56.0 143.034103 128.0 161.0448 242.0 179.054504 93.0 303.144409 207.0 480.615509 55.0 651.979614 52.0 713.444214 162.0 720.918884 51.0 875.502319 999.0 1037.557129 286.0 1073.521362 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342817 PEPMASS=973.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 812.457 Da; putative annotation: N/A; putative formula: C43H64N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342817 SCANS=21278 67.761101 106.0 71.012802 962.0 80.666702 116.0 83.012703 156.0 85.028702 141.0 85.195602 104.0 89.023399 999.0 101.0233 564.0 113.023499 515.0 116.761101 117.0 124.0159 227.0 125.023804 243.0 131.034103 138.0 142.025696 161.0 143.033905 133.0 150.977203 112.0 161.045197 544.0 220.566696 576.0 223.476593 111.0 249.585495 119.0 249.965302 108.0 279.732513 119.0 303.1474 132.0 329.240204 134.0 471.346985 174.0 492.809387 130.0 540.950378 117.0 615.390381 170.0 747.43219 173.0 765.436584 213.0 777.444275 157.0 927.494629 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342818 PEPMASS=925.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 764.4361 Da; putative annotation: N/A; putative formula: C42H60N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342818 SCANS=21279 66.873497 178.0 71.012901 999.0 85.028397 290.0 86.978203 175.0 87.695999 162.0 89.0233 763.0 95.645302 177.0 96.958603 215.0 101.023399 641.0 113.0233 630.0 124.015099 358.0 125.023697 298.0 143.035095 175.0 161.044403 638.0 299.773804 187.0 303.132812 400.0 303.171112 251.0 348.44281 191.0 507.096497 216.0 719.138916 226.0 761.068176 214.0 763.040283 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342819 PEPMASS=861.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 602.6878 Da; putative annotation: N/A; putative formula: C42H86N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:13837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342819 SCANS=21280 51.035801 17.0 51.838902 16.0 75.784103 16.0 78.9589 618.0 96.969498 183.0 100.3545 21.0 112.258904 18.0 126.095596 17.0 141.014206 17.0 145.310806 21.0 152.995895 510.0 168.043793 45.0 171.007507 26.0 178.277893 44.0 178.296097 31.0 178.820694 15.0 187.468399 16.0 218.678207 17.0 223.001801 263.0 241.012604 881.0 241.040405 23.0 255.2341 22.0 259.023285 84.0 279.198608 38.0 279.233887 932.0 280.237488 62.0 281.249512 812.0 282.252289 44.0 283.228485 30.0 283.265106 999.0 284.268097 56.0 297.039215 99.0 307.264099 46.0 315.047913 30.0 417.243713 63.0 419.259613 125.0 579.296509 30.0 581.312927 66.0 623.036621 18.0 861.553406 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342820 PEPMASS=533.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 267.0967 Da; putative annotation: N/A; putative formula: C10H13N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342820 SCANS=21281 150.042206 145.0 176.057907 10.0 202.078796 153.0 202.0961 20.0 202.1008 17.0 266.0896 999.0 266.102203 17.0 533.186523 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342821 PEPMASS=658.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 155.0699 Da; putative annotation: N/A; putative formula: C6H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342821 SCANS=21282 85.031898 25.0 89.025497 39.0 93.046204 60.0 95.016098 13.0 96.969704 26.0 97.030296 17.0 101.024696 43.0 113.024597 164.0 119.033699 47.0 132.030106 12.0 136.0522 22.0 137.0354 70.0 143.035202 32.0 145.097107 12.0 149.051605 12.0 154.011093 31.0 154.062607 999.0 159.032501 13.0 161.045502 225.0 179.055405 193.0 216.930206 31.0 221.065903 288.0 226.071396 11.0 226.084503 76.0 228.134796 23.0 259.022614 11.0 261.862915 11.0 263.076691 69.0 270.162292 55.0 272.162109 11.0 278.872894 17.0 281.088104 67.0 314.885895 24.0 316.113495 122.0 316.144287 33.0 316.205902 15.0 318.821411 15.0 341.097687 54.0 341.112793 94.0 383.120087 395.0 425.127594 497.0 443.138794 176.0 461.180206 14.0 462.012512 11.0 485.15451 70.0 503.161102 276.0 503.196594 19.0 538.108826 16.0 658.215271 32.0 658.246277 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342822 PEPMASS=267.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 58.042 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H12:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342822 SCANS=21283 51.6581 137.0 57.033798 460.0 59.013199 296.0 65.3535 180.0 74.061996 167.0 83.049797 486.0 85.029099 294.0 93.952797 163.0 94.621597 174.0 97.065903 258.0 100.791603 180.0 101.4804 189.0 109.065903 280.0 121.065804 302.0 123.045197 547.0 123.081299 282.0 125.060799 480.0 139.076599 767.0 139.113907 224.0 141.055496 219.0 170.296005 184.0 171.104004 322.0 175.671906 198.0 179.144806 318.0 188.059402 170.0 189.200104 191.0 205.123993 613.0 217.360992 222.0 223.134201 678.0 249.112701 227.0 267.085907 200.0 267.123596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342823 PEPMASS=934.869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 678.7712 Da; putative annotation: N/A; putative formula: C8H23NO5P14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC13:scan:27729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342823 SCANS=21284 255.231003 287.0 255.231003 722.0 255.233597 873.0 256.099915 244.0 256.232086 715.0 256.232086 906.0 256.237213 97.0 284.263397 999.0 285.250092 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342824 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 152.0479 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_086:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342824 SCANS=21285 57.0336 619.0 59.012901 960.0 69.033997 230.0 71.012604 477.0 71.0494 353.0 72.991898 999.0 73.028503 749.0 75.007401 248.0 80.964104 522.0 81.033203 212.0 83.048698 417.0 85.028198 515.0 87.007401 840.0 87.0438 732.0 95.048698 297.0 97.028397 331.0 97.064697 401.0 99.043999 371.0 101.023804 281.0 107.049301 267.0 109.0644 480.0 111.0439 489.0 111.081001 459.0 113.022697 505.0 113.059402 428.0 115.039101 319.0 121.065201 297.0 123.045601 300.0 125.023804 334.0 125.059196 776.0 127.0383 342.0 127.074997 248.0 135.081207 450.0 137.059692 280.0 137.0961 214.0 139.074905 319.0 141.054596 348.0 149.0961 277.0 151.074707 359.0 151.110306 487.0 153.055603 304.0 153.090897 228.0 155.070694 228.0 165.057297 214.0 165.088394 220.0 167.071198 206.0 167.105194 230.0 169.048599 257.0 177.091293 445.0 195.101898 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342825 PEPMASS=677.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 498.32 Da; putative annotation: N/A; putative formula: C28H50O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5D_neg:scan:4115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342825 SCANS=21286 57.033401 28.0 59.012798 784.0 61.987301 24.0 68.994797 630.0 71.012901 381.0 72.016296 22.0 72.991997 21.0 73.028297 24.0 83.012802 21.0 85.028397 52.0 87.0075 27.0 89.023399 681.0 90.026703 26.0 99.007797 91.0 101.023399 395.0 112.984596 999.0 113.023399 171.0 113.987297 27.0 115.075401 172.0 119.033997 516.0 120.037102 20.0 131.0336 24.0 143.033905 42.0 150.067703 20.0 161.044403 41.0 167.107498 78.0 179.055496 207.0 217.293106 67.0 283.192596 66.0 285.185486 24.0 289.14389 22.0 291.158386 20.0 301.180695 25.0 303.281403 20.0 313.143188 25.0 313.181091 62.0 314.183807 19.0 315.161011 23.0 315.196289 69.0 319.191315 19.0 329.175903 50.0 331.1922 59.0 333.205994 20.0 345.169189 69.0 346.174103 19.0 347.186188 41.0 349.202515 27.0 363.179901 65.0 365.197113 28.0 677.377625 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342826 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 94.0425 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086631:20190730_ZURICH_NEG_AR16_wk40:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342826 SCANS=21287 57.034 204.0 59.013401 593.0 71.013496 355.0 72.992897 458.0 73.029297 269.0 75.008499 257.0 79.957298 827.0 80.965302 362.0 83.050201 203.0 85.029602 396.0 87.008797 612.0 89.024399 283.0 97.029503 195.0 99.008904 259.0 101.024696 355.0 109.066101 194.0 111.045303 322.0 113.024803 395.0 115.040199 227.0 123.045502 227.0 125.024597 355.0 125.061302 207.0 127.040604 228.0 131.035202 292.0 137.024597 219.0 137.061203 250.0 137.097702 211.0 139.041 368.0 139.076996 197.0 143.035294 230.0 151.040207 199.0 153.055801 272.0 155.035294 209.0 163.041702 290.0 163.076706 516.0 165.055405 234.0 165.067795 204.0 169.051102 177.0 179.047104 229.0 181.124298 184.0 183.012405 265.0 207.033493 810.0 207.067001 237.0 207.088104 202.0 225.076996 179.0 225.113403 177.0 243.032593 390.0 251.077606 223.0 287.058899 999.0 287.08139 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342827 PEPMASS=358.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 165.0792 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342827 SCANS=21288 50.053299 124.0 51.5438 152.0 59.012402 632.0 62.311501 146.0 65.524803 171.0 67.349197 137.0 71.012299 229.0 72.991798 174.0 75.007301 195.0 85.028 637.0 86.031403 169.0 89.0233 153.0 91.804802 264.0 96.043999 509.0 99.007599 349.0 113.023102 623.0 138.054901 768.0 140.070908 282.0 160.5634 171.0 164.070602 303.0 179.730392 174.0 182.081406 999.0 271.325409 217.0 350.886505 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342828 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E36_NEG:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342828 SCANS=21289 57.033199 114.0 59.012501 733.0 67.017502 115.0 68.996803 94.0 69.033096 174.0 71.012497 510.0 71.048798 115.0 72.277802 87.0 72.9916 128.0 73.028198 95.0 83.049202 275.0 85.028 92.0 93.032799 84.0 95.049004 246.0 97.028198 563.0 99.0439 80.0 101.022903 117.0 107.0494 87.0 109.027901 111.0 109.064201 135.0 111.0075 282.0 111.043503 130.0 111.080101 95.0 113.059898 77.0 123.080002 89.0 125.059502 78.0 127.038696 229.0 127.074997 162.0 137.059494 107.0 139.038498 101.0 139.075195 107.0 153.054794 93.0 153.090897 242.0 155.033798 79.0 155.070007 82.0 159.101898 87.0 171.028595 909.0 183.065094 147.0 197.080093 146.0 199.059906 182.0 215.018997 824.0 215.090897 110.0 227.055298 226.0 241.070999 178.0 241.107697 88.0 259.009399 278.0 259.042603 98.0 259.052612 90.0 259.082214 999.0 259.118286 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342829 PEPMASS=291.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HORDENINE (delta mass: 127.0719 Da; putative annotation: N/A; putative formula: CH5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083535:OMICS_MHAE003_icMERS_36HRS_3_Lipid_021_NEG_17July17_Polaroid_HSST-T3-A923:scan:3237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342829 SCANS=21290 163.090698 262.0 164.102798 287.0 204.104202 421.0 228.311203 221.0 230.238907 304.0 231.1147 461.0 233.122101 999.0 249.312103 385.0 255.193802 391.0 273.133301 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342830 PEPMASS=513.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 300.1069 Da; putative annotation: N/A; putative formula: C11H16N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342830 SCANS=21291 70.028397 29.0 73.039497 239.0 74.023499 89.0 87.055 46.0 88.039299 92.0 91.797302 34.0 96.007896 244.0 96.9589 110.0 96.968399 27.0 98.023499 218.0 99.0187 37.0 110.023598 40.0 113.034698 27.0 114.054901 95.0 116.070602 270.0 123.055496 40.0 124.039398 74.0 127.050301 116.0 128.034805 56.0 129.102203 22.0 142.050095 28.0 144.076706 59.0 145.061203 42.0 151.050598 43.0 153.065994 101.0 154.013107 25.0 155.081696 32.0 163.050201 83.0 165.066803 23.0 167.045197 59.0 167.118195 132.0 169.097794 30.0 169.133896 130.0 170.056305 47.0 171.076904 27.0 184.071701 34.0 186.124496 22.0 200.139999 28.0 213.1241 999.0 222.124802 22.0 224.141006 29.0 225.051697 41.0 226.155396 31.0 267.100006 24.0 270.145813 81.0 341.1828 89.0 421.173401 544.0 469.243408 92.0 495.219696 72.0 513.231201 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342831 PEPMASS=277.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 101.0568 Da; putative annotation: N/A; putative formula: C3H7N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S67_neg_1:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342831 SCANS=21292 55.0462 16.0 57.0336 50.0 58.028801 132.0 59.012798 249.0 63.234901 16.0 66.029404 22.0 71.0131 21.0 72.992104 22.0 80.964302 72.0 82.0289 22.0 84.044502 218.0 85.028297 23.0 93.0336 84.0 99.044296 17.0 100.039398 941.0 109.029099 26.0 121.028503 424.0 123.044296 35.0 125.059998 18.0 126.82 18.0 133.053497 26.0 133.065002 19.0 134.060196 139.0 135.044495 44.0 138.054993 33.0 145.028595 84.0 146.036499 136.0 146.081696 25.0 147.044403 999.0 161.023697 24.0 163.076004 23.0 173.061096 21.0 175.063705 32.0 176.071198 837.0 178.026596 227.0 188.072601 26.0 190.049805 25.0 191.107697 18.0 205.087097 17.0 215.107697 26.0 218.081894 24.0 219.993896 63.0 231.102493 19.0 233.095001 18.0 233.126999 22.0 259.099213 45.0 277.039093 68.0 277.076508 122.0 277.114197 144.0 277.147888 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342832 PEPMASS=335.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run175:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342832 SCANS=21293 59.013802 124.0 62.620499 23.0 69.365303 25.0 71.013802 82.0 74.017998 25.0 74.6987 26.0 83.050201 49.0 84.505402 27.0 89.024498 262.0 100.5839 26.0 101.024399 93.0 111.045097 73.0 113.024498 110.0 117.7313 29.0 119.035103 200.0 127.0037 32.0 127.0401 212.0 129.054901 28.0 131.035004 45.0 143.034698 63.0 145.944595 28.0 149.045807 37.0 155.035294 53.0 161.0457 102.0 173.496506 46.0 179.056198 621.0 193.634399 29.0 202.050507 83.0 202.078796 903.0 202.0961 50.0 202.101105 87.0 269.934113 26.0 289.092896 321.0 326.814087 24.0 335.098389 999.0 335.12149 29.0 335.133606 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342833 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0319 Da; putative annotation: Methyl 3,4-dihydroxybenzoate; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:6091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342833 SCANS=21294 52.5369 63.0 59.012901 415.0 60.237301 70.0 62.291302 67.0 66.539597 69.0 66.941101 70.0 71.0131 212.0 71.722298 66.0 72.579498 59.0 77.742897 75.0 79.6567 65.0 84.088699 72.0 84.342201 84.0 85.958504 78.0 89.023903 360.0 91.191299 72.0 91.912201 78.0 92.567101 75.0 101.0242 275.0 102.1595 93.0 106.493599 75.0 108.0215 191.0 113.0243 127.0 119.034897 110.0 123.045097 226.0 125.506302 83.0 130.048203 79.0 151.920898 80.0 152.011597 93.0 167.034698 999.0 168.038193 100.0 180.919403 80.0 209.045197 371.0 226.030197 85.0 232.670502 82.0 269.065887 85.0 300.607788 79.0 309.6539 83.0 329.088501 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342834 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 166.0991 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342834 SCANS=21295 53.620602 42.0 57.033199 67.0 57.926601 36.0 58.004601 57.0 59.0126 433.0 64.820198 35.0 69.991699 89.0 71.012497 437.0 72.9916 60.0 75.007401 55.0 79.955902 58.0 80.907501 45.0 85.028 109.0 89.023102 147.0 95.012497 46.0 95.048698 46.0 96.958801 172.0 101.023003 108.0 109.027603 45.0 111.079903 40.0 113.022499 132.0 119.033699 81.0 121.776199 44.0 125.059303 89.0 136.988907 39.0 139.074905 158.0 151.038696 68.0 167.069702 167.0 183.101395 999.0 194.289597 43.0 197.116806 189.0 214.735397 42.0 225.112503 278.0 237.113007 50.0 255.123505 111.0 264.460297 39.0 297.474487 44.0 337.575897 43.0 345.099396 162.0 345.222687 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342835 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 648.2111 Da; putative annotation: STACHYOSE; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:14393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342835 SCANS=21296 71.013901 989.0 89.024597 999.0 101.024902 761.0 110.039902 376.0 113.0252 504.0 125.024498 445.0 127.135399 159.0 143.035294 307.0 160.692001 168.0 161.0457 260.0 179.056503 893.0 180.059692 187.0 287.078888 190.0 323.100891 268.0 445.800293 189.0 503.16629 182.0 810.270386 230.0 989.344727 870.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342836 PEPMASS=1823.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 1320.5327 Da; putative annotation: N/A; putative formula: C67H80N6O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_GA6_01_3297:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342836 SCANS=21297 71.014297 91.0 87.010696 71.0 89.028999 111.0 99.045601 999.0 100.049301 65.0 101.0252 209.0 113.023697 626.0 113.061401 128.0 119.035896 166.0 125.025299 155.0 131.033707 122.0 141.055298 232.0 143.034897 505.0 161.0457 555.0 179.055695 632.0 180.068497 91.0 203.057205 167.0 221.071503 181.0 243.090302 99.0 246.069 104.0 261.091705 60.0 263.079498 74.0 287.083191 72.0 303.109314 56.0 304.111603 64.0 305.087585 154.0 323.102203 319.0 345.1203 95.0 380.623199 57.0 407.13739 56.0 449.132294 137.0 467.145111 354.0 485.159485 276.0 549.18457 136.0 567.195496 158.0 585.208679 80.0 611.19043 209.0 629.199219 352.0 647.204712 126.0 649.241516 65.0 667.247375 102.0 711.238525 724.0 712.247192 132.0 729.247681 232.0 730.267578 71.0 811.292725 845.0 812.280579 334.0 829.301575 213.0 911.340881 922.0 912.343872 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342837 PEPMASS=439.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-PHOSPHOGLUCONATE (delta mass: 164.034 Da; putative annotation: N/A; putative formula: C6H14O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:5855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342837 SCANS=21298 50.733398 136.0 59.724998 176.0 71.6847 181.0 100.874603 168.0 101.986298 166.0 130.048294 184.0 133.574097 171.0 147.800293 175.0 149.560898 164.0 153.819595 170.0 197.139297 202.0 215.928802 174.0 217.014297 841.0 242.993393 999.0 249.040604 351.0 257.463409 198.0 261.004395 935.0 262.006805 270.0 275.019897 264.0 293.030914 746.0 364.683807 194.0 425.162109 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342838 PEPMASS=365.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 156.1222 Da; putative annotation: N/A; putative formula: C4H12N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:POOLED_QC_NEG_2:scan:5411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342838 SCANS=21299 90.985703 14.0 96.959801 10.0 141.0923 79.0 181.085205 32.0 183.100403 16.0 185.081299 32.0 189.054398 13.0 207.0634 100.0 209.059998 18.0 209.079407 999.0 279.053589 12.0 297.153412 60.0 307.188293 17.0 347.152588 10.0 349.134003 14.0 365.158905 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342839 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 37.9927 Da; putative annotation: N/A; putative formula: CH-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep3:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342839 SCANS=21300 59.013599 410.0 71.013802 253.0 72.267097 273.0 72.993103 136.0 79.957603 131.0 80.917 86.0 80.965302 143.0 82.9963 189.0 83.013802 30.0 83.050499 146.0 85.029701 106.0 87.008904 999.0 89.024498 350.0 95.013901 81.0 96.960197 77.0 97.029602 107.0 99.009003 321.0 99.045502 75.0 109.0298 103.0 110.061203 36.0 110.975899 681.0 111.008698 78.0 111.045303 42.0 112.040604 35.0 113.024803 82.0 115.0037 441.0 117.019699 96.0 125.024696 78.0 125.873497 248.0 126.986099 111.0 127.004303 44.0 127.040497 199.0 128.0354 44.0 129.019699 91.0 139.003906 35.0 141.020004 37.0 142.998993 192.0 153.019501 91.0 153.056198 74.0 154.0513 33.0 157.8638 122.0 161.009399 654.0 168.948105 76.0 170.976196 33.0 171.029495 117.0 177.040695 279.0 214.975204 32.0 215.0177 272.0 215.053497 162.0 215.128799 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342840 PEPMASS=175.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 5.949 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No2_EtOAc_68_1_743_sub:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342840 SCANS=21301 119.242996 671.0 123.052597 944.0 151.039398 643.0 151.070602 547.0 152.052795 876.0 166.068695 999.0 169.045395 807.0 171.358902 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342841 PEPMASS=302.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0045 Da; putative annotation: N/A; putative formula: H3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person12_blood_youth_NEG:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342841 SCANS=21302 110.023804 10.0 110.024597 19.0 110.025497 22.0 110.026398 18.0 128.032196 14.0 128.033295 60.0 128.034393 125.0 128.035507 172.0 128.036606 165.0 128.037704 111.0 128.038803 48.0 196.058594 14.0 196.060699 21.0 196.062805 21.0 196.064896 15.0 240.041107 33.0 240.0439 226.0 240.046707 576.0 240.0495 912.0 240.052307 999.0 240.055099 772.0 240.057999 400.0 240.060806 115.0 266.024811 11.0 266.028107 18.0 266.031311 20.0 266.034607 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342842 PEPMASS=193.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 13.9839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:5487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342842 SCANS=21303 71.011902 139.0 71.012497 408.0 71.013 711.0 71.013603 928.0 71.014198 710.0 71.014702 403.0 72.991402 365.0 72.991997 692.0 72.992599 998.0 72.993202 886.0 72.993797 543.0 72.9944 228.0 85.027603 201.0 85.028297 404.0 85.029099 596.0 85.0298 534.0 85.030602 328.0 85.031303 137.0 101.022697 115.0 101.023697 167.0 101.024597 180.0 101.025597 143.0 113.0215 201.0 113.022697 391.0 113.023804 570.0 113.024902 504.0 113.0261 306.0 113.027199 125.0 114.932602 128.0 114.9338 179.0 114.934998 180.0 114.936096 132.0 161.041901 258.0 161.043793 454.0 161.045807 584.0 161.047699 439.0 161.049606 243.0 175.903397 213.0 175.905594 428.0 175.907806 641.0 175.910004 590.0 175.912201 363.0 175.914398 155.0 192.903397 140.0 192.905899 451.0 192.908493 775.0 192.910995 999.0 192.913498 788.0 192.916107 469.0 192.918594 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342843 PEPMASS=501.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 132.0584 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342843 SCANS=21304 57.0336 348.0 59.013 696.0 69.033897 195.0 71.012901 240.0 71.0494 163.0 72.992104 625.0 73.028603 329.0 75.007698 202.0 80.964401 303.0 81.0336 168.0 83.048798 273.0 85.028603 409.0 87.007599 415.0 87.044403 184.0 96.959 441.0 97.028603 167.0 97.065002 245.0 99.007301 178.0 101.023598 199.0 109.064796 174.0 111.044296 205.0 113.023804 287.0 113.059502 248.0 114.031898 167.0 114.904404 165.0 115.039101 311.0 123.044098 314.0 123.080902 251.0 125.024002 185.0 125.059601 223.0 135.044403 213.0 135.080505 243.0 137.059494 398.0 137.095505 188.0 139.075897 330.0 149.060806 264.0 151.076401 263.0 177.091293 256.0 187.112305 213.0 191.1082 234.0 193.122696 185.0 200.593796 166.0 203.108505 203.0 219.039993 898.0 219.065903 321.0 245.117798 225.0 245.151001 191.0 302.014496 166.0 303.159912 263.0 501.151794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342844 PEPMASS=951.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.2496 Da; putative annotation: N/A; putative formula: C43H42N4O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC44:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342844 SCANS=21305 69.757202 123.0 70.473701 136.0 71.012199 312.0 71.835503 122.0 73.028 291.0 83.012398 213.0 89.022903 267.0 91.903099 163.0 97.027702 190.0 101.023102 999.0 113.023102 146.0 123.237801 138.0 133.315201 149.0 145.049301 208.0 145.105301 150.0 157.257004 154.0 161.045105 875.0 179.055603 210.0 193.181198 163.0 221.065308 219.0 224.035004 143.0 319.681885 172.0 427.1474 731.0 471.172394 157.0 487.160004 167.0 513.179626 177.0 577.293823 157.0 633.228516 355.0 753.261902 232.0 795.279724 253.0 951.293884 988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342845 PEPMASS=1045.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 896.4264 Da; putative annotation: N/A; putative formula: C55H56N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:12985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342845 SCANS=21306 51.522301 88.0 58.814602 84.0 59.0131 362.0 60.5149 88.0 71.013298 508.0 83.527199 125.0 84.002502 90.0 87.0084 253.0 89.024101 999.0 91.913498 254.0 98.5093 102.0 98.898399 112.0 101.0243 784.0 112.689796 133.0 113.024597 276.0 119.035103 236.0 125.024597 411.0 128.987 97.0 131.035095 238.0 148.441605 108.0 161.0457 144.0 179.056198 185.0 185.116104 100.0 185.416397 129.0 253.654602 103.0 277.21759 161.0 293.212311 154.0 384.293915 118.0 468.728912 120.0 475.166992 129.0 542.763489 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342846 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 11.9998 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:9798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342846 SCANS=21307 50.642399 24.0 54.156399 25.0 56.797401 22.0 57.033901 46.0 63.3046 28.0 83.047401 49.0 83.049896 763.0 83.097 28.0 85.029297 34.0 91.912201 35.0 93.025101 29.0 95.050003 36.0 109.029503 565.0 114.111801 25.0 121.029602 719.0 121.523399 24.0 135.045303 531.0 136.048294 64.0 147.045197 161.0 161.024307 54.0 161.060593 96.0 163.076599 83.0 176.893997 27.0 177.055695 999.0 178.058594 147.0 179.071304 64.0 197.154602 31.0 203.071396 985.0 204.074707 141.0 205.087006 626.0 217.087204 55.0 237.113297 341.0 249.112701 39.0 255.969193 30.0 266.184814 32.0 300.998199 56.0 325.108093 381.0 326.111298 162.0 327.123596 253.0 357.026398 36.0 357.134888 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342847 PEPMASS=765.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 586.1745 Da; putative annotation: N/A; putative formula: C22H34O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342847 SCANS=21308 59.013599 317.0 71.013702 560.0 73.029404 102.0 74.703499 95.0 85.029198 153.0 87.009201 103.0 97.029198 126.0 101.024399 277.0 109.612999 83.0 113.024002 181.0 135.945404 200.0 141.0168 145.0 143.034805 219.0 153.017105 141.0 155.032593 221.0 160.228897 84.0 161.045898 279.0 179.056 92.0 201.733002 95.0 217.648193 100.0 217.668793 193.0 218.503998 83.0 221.066406 246.0 225.038101 96.0 225.155701 82.0 243.048904 252.0 302.654907 80.0 303.069611 999.0 309.220306 93.0 449.568604 96.0 463.4245 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342848 PEPMASS=479.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 286.1572 Da; putative annotation: N/A; putative formula: C18H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ96_neg_1:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342848 SCANS=21309 55.826401 112.0 57.033501 269.0 57.914101 112.0 59.012798 534.0 71.012802 191.0 71.049202 187.0 72.991997 333.0 73.028297 261.0 78.917603 115.0 83.049103 111.0 85.028198 201.0 86.597298 121.0 87.007599 223.0 96.959297 255.0 97.028 167.0 97.064499 150.0 99.007599 148.0 99.0439 162.0 109.064499 161.0 111.043999 172.0 113.023399 133.0 116.927399 199.0 121.064903 166.0 123.043999 165.0 123.081299 119.0 125.059799 194.0 134.865097 111.0 135.0802 137.0 137.060104 152.0 139.075897 178.0 141.054001 166.0 149.059601 143.0 149.097595 142.0 163.0746 136.0 163.112305 143.0 166.845703 118.0 218.533905 386.0 218.560898 504.0 285.186188 154.0 303.161499 232.0 303.197113 145.0 303.231293 145.0 317.177002 159.0 347.184814 149.0 347.224609 218.0 373.201202 165.0 391.212189 382.0 417.189301 168.0 435.199493 577.0 479.189514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342849 PEPMASS=777.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 584.3754 Da; putative annotation: N/A; putative formula: C21H56N12O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342849 SCANS=21310 59.012699 344.0 67.270599 193.0 67.497902 176.0 70.050003 187.0 71.012703 552.0 72.991997 291.0 73.144897 161.0 73.191002 258.0 73.266602 233.0 74.472198 150.0 75.007599 360.0 75.654099 170.0 76.524498 184.0 76.588501 195.0 76.638901 177.0 85.028503 480.0 87.880203 171.0 91.941498 258.0 95.012802 194.0 102.755699 188.0 102.955498 207.0 103.074203 184.0 108.7724 165.0 108.967697 181.0 112.677101 170.0 112.984596 617.0 113.023499 999.0 115.002701 169.0 119.594902 194.0 140.784195 166.0 152.994995 201.0 193.034393 257.0 212.988693 324.0 255.232697 578.0 292.1073 188.0 347.499207 223.0 351.056885 404.0 378.541687 191.0 423.760712 187.0 777.40979 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342850 PEPMASS=960.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 619.3113 Da; putative annotation: N/A; putative formula: C32H49N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_GC11_01_3121:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342850 SCANS=21311 71.014999 91.0 85.028099 108.0 86.001801 46.0 89.0289 142.0 99.040398 65.0 101.024902 406.0 113.0242 356.0 114.024696 69.0 119.035797 541.0 125.023804 207.0 126.028 60.0 127.040298 297.0 131.032394 88.0 141.018494 147.0 141.056503 149.0 143.034698 199.0 151.850494 56.0 159.033401 90.0 161.044998 999.0 173.057404 42.0 179.055405 349.0 197.043304 52.0 203.055206 47.0 205.035294 90.0 221.067093 185.0 245.068497 85.0 263.076813 218.0 305.087799 258.0 323.101501 498.0 325.111511 45.0 325.981598 50.0 369.203308 80.0 543.959106 66.0 547.301392 325.0 548.29303 46.0 589.276917 46.0 691.325073 67.0 709.342529 322.0 751.346619 127.0 786.974976 74.0 805.984802 179.0 806.987793 91.0 853.39032 575.0 854.392273 225.0 871.40448 597.0 872.406311 238.0 913.406982 729.0 914.416077 276.0 915.435608 79.0 959.431213 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342851 PEPMASS=960.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 213.0963 Da; putative annotation: N/A; putative formula: C6H11N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342851 SCANS=21312 87.008499 157.0 89.025101 139.0 99.0457 999.0 100.050499 260.0 101.025597 549.0 113.0252 440.0 119.0354 295.0 125.025101 318.0 131.035599 191.0 141.054596 203.0 143.035202 449.0 159.031494 152.0 161.045197 652.0 179.055496 484.0 180.061096 175.0 201.078506 143.0 221.066406 513.0 245.068298 132.0 263.076996 255.0 303.108002 140.0 305.088715 335.0 306.093292 170.0 323.099792 460.0 324.107605 263.0 341.106201 169.0 449.125885 152.0 467.140808 331.0 468.143402 214.0 485.146912 192.0 486.155914 256.0 550.185913 182.0 567.191772 217.0 568.191589 143.0 611.178223 151.0 612.1828 163.0 629.196472 359.0 630.205017 456.0 647.209229 173.0 648.211121 132.0 711.231873 355.0 712.232422 481.0 713.250183 197.0 729.249207 257.0 730.248718 451.0 731.259583 197.0 811.284912 197.0 812.295471 686.0 813.295593 194.0 830.310181 206.0 912.338074 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342852 PEPMASS=499.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 306.1836 Da; putative annotation: N/A; putative formula: C19H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342852 SCANS=21313 57.033501 273.0 59.013 497.0 59.533501 242.0 71.012901 436.0 72.992104 504.0 73.028603 999.0 75.007896 307.0 81.223503 223.0 85.028503 407.0 87.008102 351.0 87.044403 413.0 95.048599 266.0 97.028702 339.0 99.007797 360.0 99.044098 372.0 104.790298 279.0 107.0495 337.0 109.028198 334.0 111.008301 276.0 113.023499 363.0 135.080704 291.0 136.068207 279.0 137.060593 426.0 141.054794 376.0 142.481094 269.0 153.056107 262.0 153.091003 275.0 179.070297 279.0 181.0495 269.0 187.110001 257.0 225.766693 643.0 225.791397 313.0 305.182404 276.0 315.042389 236.0 445.224792 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342853 PEPMASS=716.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 547.5674 Da; putative annotation: N/A; putative formula: C33H69N7O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC06:scan:19307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342853 SCANS=21314 151.042099 563.0 238.2164 245.0 266.246704 269.0 363.361298 164.0 365.363007 215.0 388.356995 297.0 414.358704 357.0 415.368286 415.0 415.381287 278.0 670.116211 145.0 670.457581 30.0 670.581116 527.0 670.593384 212.0 670.601624 185.0 670.601624 272.0 670.605713 999.0 670.609924 666.0 670.614014 324.0 670.618103 472.0 670.618103 481.0 671.280701 33.0 671.309509 130.0 671.321777 67.0 671.469971 69.0 671.609985 593.0 671.960022 67.0 680.611816 158.0 716.56311 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342854 PEPMASS=283.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Apomorphine (delta mass: 17.0361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_33:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342854 SCANS=21315 222.043793 17.0 239.120697 293.0 240.173004 617.0 265.137909 389.0 266.118011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342855 PEPMASS=275.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 122.0004 Da; putative annotation: N/A; putative formula: C6H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342855 SCANS=21316 54.862801 16.0 57.044399 15.0 61.469898 13.0 62.503101 13.0 65.002998 45.0 68.091003 15.0 70.230301 24.0 70.588501 16.0 73.289001 19.0 87.208298 17.0 95.013802 118.0 99.925797 19.0 109.029297 201.0 111.008698 163.0 123.008698 358.0 123.013496 27.0 125.0243 999.0 136.988205 39.0 139.003494 604.0 147.045197 21.0 149.712799 18.0 151.003799 47.0 155.121201 16.0 161.024002 26.0 164.982697 134.0 165.990707 28.0 171.037094 17.0 173.024796 22.0 175.039795 27.0 185.0242 68.0 191.035004 31.0 201.019302 56.0 209.728699 57.0 213.0186 37.0 229.014099 373.0 231.030197 18.0 257.009094 92.0 258.016907 64.0 274.011505 33.0 275.019806 523.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342856 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342856 SCANS=21317 53.0401 390.0 57.034 347.0 58.006599 58.0 59.014301 999.0 69.032204 350.0 73.0289 719.0 85.028702 212.0 87.043602 143.0 89.024803 144.0 117.057899 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342857 PEPMASS=561.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 368.2629 Da; putative annotation: N/A; putative formula: C25H37P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:5065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342857 SCANS=21318 54.660099 10.0 81.924202 11.0 91.864304 20.0 134.036194 484.0 149.059692 321.0 154.212006 13.0 160.015396 81.0 175.0392 575.0 193.049896 999.0 466.727509 14.0 493.317108 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342858 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 240.0842 Da; putative annotation: N/A; putative formula: C8H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342858 SCANS=21319 59.012402 42.0 60.991699 126.0 61.986698 12.0 71.012497 41.0 85.028099 44.0 87.007401 31.0 88.002998 16.0 88.986603 999.0 89.023003 700.0 89.989998 22.0 90.026199 16.0 93.033302 12.0 96.959297 12.0 101.022697 21.0 105.017998 49.0 105.630997 11.0 113.023003 16.0 118.241699 10.0 119.034203 13.0 125.233803 10.0 142.997498 12.0 149.044403 17.0 161.007507 13.0 179.054993 23.0 191.037598 16.0 191.055405 524.0 191.073395 11.0 192.059006 45.0 298.713989 11.0 341.109009 84.0 342.110809 11.0 363.091614 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342859 PEPMASS=314.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 148.9879 Da; putative annotation: N/A; putative formula: C3H4NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342859 SCANS=21320 56.424198 118.0 63.467201 102.0 68.355797 112.0 74.023499 168.0 78.957497 112.0 85.028297 129.0 92.1856 116.0 99.007896 163.0 101.0233 231.0 103.037903 136.0 128.033798 310.0 129.017807 717.0 147.0289 999.0 174.404404 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342860 PEPMASS=783.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 622.3237 Da; putative annotation: N/A; putative formula: C32H46N8OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8317:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342860 SCANS=21321 85.029602 69.0 101.025597 147.0 109.031097 54.0 111.0438 50.0 113.022903 78.0 125.020302 59.0 159.034897 175.0 161.044601 821.0 258.743896 19.0 273.096497 45.0 314.809814 33.0 319.384094 16.0 392.273804 24.0 497.285492 175.0 497.845886 15.0 498.307404 80.0 500.256714 58.0 515.294373 50.0 546.229004 36.0 633.386475 44.0 641.317017 23.0 659.346619 999.0 660.313782 47.0 660.360413 138.0 677.355225 385.0 695.382629 50.0 701.346985 50.0 719.368713 140.0 723.360229 134.0 724.406677 14.0 737.370483 470.0 738.389221 100.0 783.374878 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342861 PEPMASS=1125.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 964.4897 Da; putative annotation: N/A; putative formula: C53H64N12O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-02:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342861 SCANS=21322 50.808601 69.0 50.948299 50.0 59.013199 999.0 59.213699 94.0 62.339699 59.0 69.081802 63.0 71.013298 773.0 73.0289 144.0 85.029099 255.0 87.0084 329.0 89.024101 721.0 95.013702 125.0 95.307999 65.0 97.029297 180.0 101.0243 716.0 104.562302 70.0 113.024399 604.0 117.1511 76.0 119.035004 241.0 121.4869 80.0 125.0243 294.0 125.181099 73.0 127.027 75.0 134.838699 65.0 136.028397 68.0 143.034897 272.0 145.660294 78.0 150.808395 71.0 161.045502 188.0 178.0867 71.0 194.001099 67.0 198.677505 67.0 210.329803 73.0 223.837204 79.0 349.359894 76.0 362.7164 83.0 451.057404 72.0 537.897827 79.0 684.742981 78.0 736.884521 83.0 771.779297 87.0 911.521301 95.0 1006.612427 83.0 1073.562744 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342862 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:61:scan:3332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342862 SCANS=21323 92.051102 78.0 101.025597 16.0 106.067497 11.0 116.051598 680.0 132.046097 47.0 134.061493 121.0 136.040405 233.0 160.039505 11.0 178.048996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342863 PEPMASS=397.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 102.022 Da; putative annotation: N/A; putative formula: C6H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.HWS3_neg:scan:3903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342863 SCANS=21324 95.012802 85.0 96.959198 87.0 113.025299 82.0 119.034698 352.0 141.073303 76.0 179.055405 112.0 189.091995 999.0 190.098007 210.0 231.104996 103.0 232.1064 108.0 261.111511 82.0 351.148712 99.0 395.212799 75.0 397.149109 88.0 397.190308 108.0 397.223511 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342864 PEPMASS=321.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-isothiocyanato-1H-indole-2-carboxylate (delta mass: 76.0225 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342864 SCANS=21325 83.012199 11.0 84.0439 17.0 93.033096 26.0 96.958801 13.0 97.028 13.0 107.048698 15.0 109.028 23.0 114.054604 11.0 121.028 14.0 125.023003 22.0 127.002296 10.0 131.048996 24.0 133.028107 11.0 135.043701 12.0 137.023102 13.0 145.064697 10.0 147.0439 22.0 151.002502 19.0 151.038498 16.0 153.018005 22.0 158.036407 17.0 159.043793 31.0 161.023193 38.0 161.059692 11.0 165.018295 38.0 171.043503 14.0 173.059998 24.0 174.031204 189.0 175.0392 101.0 187.039093 11.0 189.054794 24.0 199.039795 19.0 201.055099 42.0 202.026398 55.0 203.034302 27.0 217.049896 48.0 219.028793 11.0 227.034805 52.0 245.045395 999.0 261.056488 35.0 271.024994 12.0 277.037598 16.0 277.072113 27.0 289.033997 61.0 321.025787 31.0 321.062012 149.0 321.104889 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342865 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 276.1364 Da; putative annotation: N/A; putative formula: C16H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B11:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342865 SCANS=21326 57.034302 910.0 59.013599 833.0 69.034599 519.0 71.013802 936.0 71.050301 349.0 73.029404 508.0 78.959099 336.0 79.957397 423.0 81.0345 789.0 83.050102 522.0 85.029503 999.0 87.045197 432.0 93.0345 468.0 95.050301 713.0 96.959999 419.0 96.969299 163.0 97.029404 492.0 97.065697 327.0 99.045403 627.0 101.024399 578.0 107.050201 632.0 108.0215 375.0 109.029404 391.0 109.065697 782.0 111.045097 452.0 113.0243 276.0 115.0401 156.0 121.065598 334.0 123.045097 623.0 123.081596 451.0 124.007698 172.0 125.0606 178.0 133.065796 299.0 135.0457 175.0 135.081406 461.0 137.060593 177.0 139.0401 160.0 141.056198 146.0 145.050598 705.0 147.082001 532.0 149.060699 334.0 149.096802 165.0 151.076599 291.0 163.076004 133.0 163.1129 283.0 177.091797 150.0 185.081604 173.0 203.108002 401.0 217.123199 411.0 439.197296 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342866 PEPMASS=860.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 601.5919 Da; putative annotation: N/A; putative formula: C39H75N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:13660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342866 SCANS=21327 59.0135 277.0 64.5364 42.0 65.426804 47.0 69.445503 50.0 71.013702 94.0 71.311401 47.0 78.958801 601.0 82.482201 43.0 89.0242 183.0 90.027 49.0 96.969498 146.0 101.0243 123.0 102.430901 49.0 127.909302 55.0 128.843903 40.0 152.995697 560.0 156.858902 46.0 160.034607 47.0 178.288498 54.0 202.067093 48.0 223.001495 204.0 241.012299 824.0 242.014893 71.0 247.590393 50.0 259.0224 108.0 268.837006 49.0 272.190613 45.0 279.233887 232.0 280.237305 183.0 281.248901 999.0 282.252411 355.0 283.264709 843.0 284.268585 202.0 297.036987 89.0 382.568909 52.0 390.515503 49.0 419.255402 113.0 516.445923 51.0 580.304382 61.0 676.522583 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342867 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 25.9803 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:8582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342867 SCANS=21328 61.988098 65.0 99.544601 23.0 100.927299 25.0 100.933502 303.0 116.050598 113.0 128.0504 78.0 130.066193 362.0 140.050598 142.0 142.066299 999.0 150.302002 21.0 154.686493 20.0 157.053604 70.0 158.061203 80.0 178.293701 33.0 186.055893 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342868 PEPMASS=476.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 297.2042 Da; putative annotation: N/A; putative formula: C17H32NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:5539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342868 SCANS=21329 125.873596 31.0 127.866302 23.0 128.037094 16.0 130.0867 319.0 148.061203 25.0 160.887695 18.0 162.835999 18.0 165.098694 36.0 168.088104 45.0 168.093597 18.0 181.096405 56.0 183.111496 28.0 199.180893 311.0 201.834106 39.0 210.088806 60.0 229.158997 94.0 251.057297 33.0 257.158905 33.0 270.217896 283.0 282.123291 46.0 299.197815 18.0 301.107086 12.0 302.062988 12.0 314.161713 49.0 314.177795 24.0 314.209991 786.0 326.2164 75.0 356.217102 156.0 368.055786 40.0 368.224213 53.0 384.199097 41.0 386.223907 999.0 388.15921 54.0 396.194 28.0 398.227814 97.0 402.155212 28.0 416.242798 127.0 437.995514 43.0 440.230591 43.0 440.257996 43.0 476.1427 45.0 476.18811 121.0 476.211914 30.0 476.263214 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342869 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 124.1126 Da; putative annotation: N/A; putative formula: C6H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:2371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342869 SCANS=21330 174.091995 130.0 175.806702 148.0 278.985809 256.0 299.092804 587.0 303.164093 448.0 331.118896 999.0 343.084503 299.0 359.114594 165.0 372.519196 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342870 PEPMASS=310.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid (delta mass: 61.9568 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC133:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342870 SCANS=21331 61.5928 19.0 76.865402 25.0 91.9039 37.0 96.376999 22.0 160.841599 30.0 166.065994 52.0 194.060394 43.0 230.037903 207.0 265.986298 25.0 266.014801 999.0 267.017303 37.0 309.170685 39.0 310.005005 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342871 PEPMASS=470.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 282.0997 Da; putative annotation: N/A; putative formula: C18H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:6225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342871 SCANS=21332 45.992901 14.0 59.013401 14.0 61.986401 14.0 70.030098 14.0 71.013199 12.0 87.044197 14.0 89.023399 41.0 99.860298 12.0 100.038696 28.0 101.022301 14.0 113.025299 28.0 116.925102 41.0 119.034698 14.0 123.699303 12.0 124.076302 28.0 125.018898 14.0 126.056602 28.0 128.033493 28.0 131.032501 14.0 132.712494 12.0 143.037598 14.0 144.066406 193.0 146.039993 28.0 161.039597 28.0 164.038895 14.0 166.084595 14.0 168.066406 28.0 168.995102 12.0 169.514297 14.0 170.043503 309.0 171.139404 12.0 171.564301 14.0 179.055405 41.0 180.068604 14.0 186.080994 55.0 187.477402 14.0 188.055099 999.0 192.063705 69.0 212.056595 41.0 230.066696 14.0 236.048203 14.0 246.104797 28.0 254.069901 41.0 264.111115 14.0 272.07489 55.0 290.090393 69.0 300.053009 14.0 349.188507 14.0 426.16571 69.0 470.166992 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342872 PEPMASS=193.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 44.0247 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342872 SCANS=21333 71.014 451.0 72.017601 10.0 72.993401 293.0 73.029701 173.0 75.009003 999.0 76.012299 14.0 81.035202 15.0 83.014397 146.0 85.030098 213.0 85.996498 17.0 86.001503 430.0 87.009399 385.0 87.0457 105.0 88.017303 250.0 89.025101 93.0 95.014603 42.0 97.030296 327.0 99.009598 56.0 101.025597 89.0 103.004799 318.0 103.0411 856.0 104.044502 14.0 105.020302 143.0 113.025803 199.0 116.049202 12.0 117.020302 19.0 117.0569 11.0 129.019806 12.0 129.056198 129.0 131.035202 933.0 132.038498 19.0 133.014404 63.0 139.003494 80.0 157.013199 56.0 175.023193 292.0 175.059097 467.0 193.033905 384.0 193.070404 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342873 PEPMASS=481.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 288.0139 Da; putative annotation: N/A; putative formula: C12H8N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342873 SCANS=21334 57.0345 73.0 59.013599 411.0 69.947403 64.0 71.013603 324.0 72.992699 134.0 73.029404 84.0 75.0084 432.0 78.958702 309.0 85.029297 536.0 87.008499 280.0 89.024498 112.0 95.013603 161.0 96.960297 132.0 99.0084 194.0 101.023903 91.0 103.0037 90.0 108.045303 167.0 113.0242 961.0 115.003601 66.0 116.928299 73.0 117.019302 145.0 129.019104 74.0 152.995605 214.0 163.865601 57.0 171.005997 155.0 175.024704 115.0 178.287201 259.0 224.068604 132.0 232.0569 60.0 255.2332 684.0 256.236908 396.0 259.010406 82.0 260.988586 356.0 277.018097 72.0 283.263397 71.0 287.004395 421.0 305.015015 999.0 322.729401 67.0 480.320099 666.0 481.048309 514.0 481.248596 159.0 481.316315 900.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342874 PEPMASS=344.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Ritodrine (delta mass: 58.0446 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:7516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342874 SCANS=21335 94.027603 64.0 128.036301 149.0 130.087601 636.0 130.095703 75.0 131.091599 451.0 142.063202 313.0 152.072906 162.0 184.154007 356.0 185.168594 179.0 282.183685 110.0 285.149109 443.0 286.146698 999.0 286.164215 111.0 326.177887 356.0 344.108398 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342875 PEPMASS=370.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 188.0607 Da; putative annotation: N/A; putative formula: C8H13O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342875 SCANS=21336 147.027802 344.0 149.047302 519.0 162.051895 361.0 164.062195 999.0 164.069107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342876 PEPMASS=315.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 146.0629 Da; putative annotation: N/A; putative formula: C4H10N4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.30.LWS1_neg:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342876 SCANS=21337 99.008003 239.0 101.026299 459.0 151.036697 287.0 268.135712 255.0 269.1026 999.0 270.106506 279.0 315.067505 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342877 PEPMASS=679.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 176.0461 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342877 SCANS=21338 59.012501 142.0 71.012497 138.0 85.028099 85.0 89.022903 186.0 91.799202 133.0 101.023003 170.0 109.028297 61.0 113.023102 228.0 119.033501 109.0 123.0438 105.0 133.028305 129.0 134.035995 147.0 135.0439 181.0 149.059097 71.0 153.018204 147.0 160.015106 90.0 161.023193 999.0 161.043701 43.0 175.038895 367.0 179.034103 173.0 179.054794 52.0 191.071198 43.0 193.049805 373.0 221.066803 45.0 235.061295 145.0 265.071411 52.0 291.014587 70.0 292.021393 39.0 295.081696 70.0 297.559387 39.0 320.015686 46.0 324.011505 82.0 352.007812 66.0 377.01709 42.0 379.99881 53.0 409.042694 65.0 412.027588 257.0 413.030914 41.0 499.069397 96.0 500.042297 240.0 501.047607 61.0 534.060486 42.0 549.726624 39.0 573.084473 40.0 587.976685 43.0 591.096802 50.0 619.088989 100.0 670.101929 48.0 679.113098 263.0 679.209473 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342878 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342878 SCANS=21339 52.620201 12.0 59.012299 49.0 71.012398 178.0 85.028198 67.0 89.023102 178.0 95.012398 82.0 101.023399 13.0 113.023201 999.0 119.033798 30.0 131.034393 16.0 143.0336 93.0 161.044601 603.0 179.055206 196.0 245.815903 12.0 341.109406 72.0 435.387604 14.0 503.15921 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342879 PEPMASS=509.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 198.0887 Da; putative annotation: N/A; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A3_184:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342879 SCANS=21340 56.577301 39.0 60.595299 34.0 73.2911 36.0 93.034203 44.0 97.065498 142.0 110.983498 42.0 121.0298 72.0 127.993896 42.0 153.091904 444.0 175.039597 110.0 219.389694 47.0 253.123703 79.0 270.126404 58.0 270.289795 50.0 293.117493 221.0 295.133789 552.0 311.128998 999.0 312.137695 89.0 405.314209 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342880 PEPMASS=899.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 736.3144 Da; putative annotation: N/A; putative formula: C38H48N4O9S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342880 SCANS=21341 62.5326 23.0 63.273602 23.0 65.199799 25.0 65.483498 22.0 70.001099 24.0 71.012398 141.0 73.028099 148.0 74.9897 114.0 82.1082 28.0 83.012497 66.0 85.028198 29.0 89.023102 39.0 97.005699 58.0 97.028297 123.0 99.5495 23.0 101.023102 999.0 103.038696 58.0 103.346397 21.0 113.022903 65.0 115.038803 65.0 125.023201 28.0 131.0336 30.0 143.033905 198.0 161.031006 32.0 161.044601 582.0 163.059906 263.0 205.070999 131.0 233.162903 22.0 247.082001 293.0 265.092407 37.0 268.551788 22.0 325.114807 113.0 350.096802 26.0 433.238007 149.0 435.254211 46.0 451.244202 56.0 488.814789 28.0 497.228485 27.0 503.580811 24.0 509.237 127.0 527.247925 444.0 590.436707 31.0 835.355225 72.0 853.367676 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342881 PEPMASS=150.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 17.9845 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_DF01226_4:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342881 SCANS=21342 94.114998 18.0 104.060204 999.0 105.074699 85.0 106.051102 14.0 107.170403 43.0 122.048897 15.0 123.181396 19.0 130.135406 267.0 131.029999 429.0 132.038406 222.0 133.154099 80.0 150.263596 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342882 PEPMASS=916.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 728.492 Da; putative annotation: N/A; putative formula: C34H60N14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_10:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342882 SCANS=21343 120.156197 95.0 154.674393 95.0 188.066895 999.0 343.268799 95.0 683.442688 95.0 782.007202 95.0 852.552673 669.0 856.505615 489.0 856.533508 650.0 856.975403 95.0 857.53833 386.0 916.560486 301.0 916.565308 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342883 PEPMASS=158.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 48.0069 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342883 SCANS=21344 26.007401 89.0 35.682899 23.0 35.800999 23.0 35.990398 23.0 36.149899 23.0 37.062099 23.0 38.178902 23.0 40.009899 230.0 40.4319 23.0 40.588799 23.0 40.5979 23.0 41.9473 23.0 41.9897 41.0 41.998199 447.0 42.176899 23.0 42.2631 23.0 50.0028 332.0 52.176899 204.0 52.590099 23.0 52.795502 23.0 52.835701 23.0 55.120701 23.0 55.285099 23.0 56.815102 23.0 56.919899 23.0 57.071499 23.0 57.599201 23.0 58.622101 23.0 58.976002 23.0 61.9884 166.0 65.014801 289.0 77.014801 164.0 89.015198 141.0 92.026901 133.0 95.4963 26.0 98.067101 28.0 98.103104 33.0 100.348 33.0 102.0103 999.0 102.282501 26.0 103.009399 174.0 103.0308 181.0 103.536301 28.0 115.031197 107.0 116.026802 143.0 116.405098 51.0 133.003693 84.0 146.632401 26.0 157.000198 156.0 158.407806 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342884 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 126.0321 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342884 SCANS=21345 59.012798 309.0 65.293198 107.0 67.8517 79.0 71.012802 255.0 85.028397 135.0 89.023499 185.0 101.0233 249.0 111.019699 76.0 113.022903 156.0 113.070999 94.0 127.0392 124.0 128.035095 152.0 130.086502 480.0 143.117905 177.0 163.060394 544.0 187.108398 196.0 214.087296 155.0 215.139099 94.0 217.095901 97.0 221.5242 148.0 229.096893 98.0 245.093002 152.0 259.129395 999.0 271.107086 191.0 289.090515 195.0 289.12149 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342885 PEPMASS=461.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 268.1831 Da; putative annotation: N/A; putative formula: C12H24N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:4872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342885 SCANS=21346 59.012501 310.0 62.597198 74.0 68.366096 76.0 69.507797 472.0 71.012604 182.0 72.991898 621.0 75.007599 169.0 96.776001 104.0 96.781601 155.0 105.661903 73.0 108.661102 83.0 109.064301 103.0 127.002296 248.0 134.018295 80.0 259.17041 81.0 267.174408 404.0 276.737915 76.0 311.165894 999.0 347.244812 88.0 369.204987 144.0 443.206909 149.0 461.284302 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342886 PEPMASS=529.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 366.2417 Da; putative annotation: N/A; putative formula: C22H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E1_698:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342886 SCANS=21347 51.498402 244.0 58.189602 235.0 59.0131 699.0 63.435699 198.0 66.194 266.0 67.580597 197.0 71.013 431.0 77.791901 214.0 85.0289 248.0 89.024002 356.0 101.024101 976.0 113.0243 435.0 163.052795 297.0 242.503998 306.0 283.44751 312.0 347.242798 361.0 445.975403 310.0 476.828796 304.0 509.293304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342887 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 126.0782 Da; putative annotation: N/A; putative formula: C6H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:8325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342887 SCANS=21348 59.012699 123.0 61.297901 38.0 64.288696 45.0 71.012802 245.0 89.023598 797.0 90.776604 46.0 101.023598 563.0 108.5494 49.0 113.023697 139.0 119.034203 172.0 123.087898 44.0 128.034607 637.0 131.034302 204.0 135.138596 46.0 143.033905 57.0 146.081406 431.0 149.044693 999.0 154.363403 52.0 172.344498 47.0 179.055099 48.0 213.123398 113.0 239.075897 82.0 239.100403 85.0 254.984695 70.0 257.113495 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342888 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 152.047 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RZM_BESC-866-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run588:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342888 SCANS=21349 59.013199 284.0 71.013298 107.0 76.5896 23.0 80.220703 21.0 85.029198 63.0 89.369202 21.0 92.313202 20.0 95.013397 51.0 101.024597 53.0 108.014099 47.0 108.021698 999.0 109.029404 33.0 113.024101 54.0 123.008301 39.0 129.224503 24.0 141.472397 29.0 151.0401 26.0 153.018997 46.0 161.045502 208.0 172.988007 23.0 193.221298 21.0 211.900894 21.0 271.081787 144.0 272.180115 24.0 287.951294 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342889 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 208.1105 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342889 SCANS=21350 57.0336 306.0 59.012798 677.0 69.033501 233.0 71.012703 591.0 72.991699 858.0 73.028397 664.0 75.007896 919.0 81.033699 333.0 83.012703 258.0 83.049202 244.0 85.028503 882.0 87.007698 837.0 87.043999 289.0 93.033203 321.0 95.049103 339.0 97.028397 529.0 99.007599 321.0 99.043999 514.0 101.023804 448.0 109.028198 336.0 111.044098 538.0 113.023399 582.0 115.039497 224.0 123.043701 495.0 125.023102 252.0 125.0597 385.0 127.039101 416.0 133.065201 287.0 135.044601 350.0 137.060196 396.0 139.038498 323.0 139.075607 269.0 141.054504 385.0 143.033997 216.0 149.059998 269.0 151.0392 208.0 151.075104 233.0 153.054596 244.0 161.096298 236.0 162.837708 248.0 175.075607 213.0 179.071198 316.0 193.0858 364.0 207.1017 221.0 220.9272 912.0 231.066803 238.0 409.148285 326.0 413.146606 227.0 427.164703 256.0 445.172485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342890 PEPMASS=535.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 370.1097 Da; putative annotation: N/A; putative formula: C17H24O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0175_1:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342890 SCANS=21351 53.9086 11.0 57.033298 85.0 59.012501 45.0 71.012497 38.0 75.0075 17.0 80.649902 11.0 80.828598 12.0 83.012497 17.0 85.028198 50.0 87.007401 12.0 89.023201 72.0 99.007202 28.0 101.023102 47.0 111.007401 35.0 112.0392 156.0 113.022697 15.0 113.042397 14.0 119.0336 30.0 119.920601 12.0 120.011101 12.0 129.018097 304.0 143.033905 13.0 146.044495 18.0 147.028793 999.0 147.034805 15.0 148.032104 24.0 149.0634 35.0 171.0457 12.0 179.055099 25.0 189.7229 10.0 190.016998 47.0 191.018997 456.0 192.022095 18.0 212.714203 32.0 302.717896 21.0 343.12439 96.0 422.455688 13.0 422.494812 19.0 422.527802 12.0 463.770508 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342891 PEPMASS=429.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 232.1076 Da; putative annotation: N/A; putative formula: C10H12N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342891 SCANS=21352 61.987202 64.0 71.012604 26.0 72.991898 11.0 85.028297 31.0 89.023201 29.0 93.033302 16.0 99.007599 14.0 101.023201 15.0 103.919197 22.0 104.927101 20.0 113.0233 13.0 115.919601 10.0 116.927696 10.0 123.007599 13.0 128.034103 12.0 137.023499 139.0 137.059906 57.0 138.031204 67.0 139.034897 11.0 153.054901 140.0 154.058594 23.0 161.045105 11.0 182.0215 119.0 183.024704 30.0 196.990494 15.0 197.045105 999.0 198.048492 249.0 199.050095 55.0 239.996597 32.0 363.028595 88.0 385.011688 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342892 PEPMASS=259.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 62.9501 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342892 SCANS=21353 58.705799 29.0 71.2342 35.0 71.879601 36.0 75.184898 36.0 79.955902 320.0 80.963898 131.0 96.958702 248.0 101.023201 82.0 106.141998 36.0 120.225502 36.0 123.132301 36.0 133.7901 36.0 134.060196 109.0 135.043793 78.0 135.063293 362.0 135.455994 34.0 151.039505 38.0 151.058197 67.0 153.065994 75.0 161.060196 74.0 164.029907 92.0 164.046707 119.0 177.037796 62.0 178.050201 65.0 179.034393 304.0 179.053604 999.0 179.070206 202.0 180.980103 43.0 213.054199 44.0 218.986404 41.0 241.003006 83.0 241.049805 99.0 259.009705 368.0 259.029114 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342893 PEPMASS=893.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 732.3581 Da; putative annotation: N/A; putative formula: C36H52N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342893 SCANS=21354 62.059101 159.0 71.012802 651.0 71.790802 195.0 78.849297 180.0 78.925003 198.0 81.064499 188.0 83.012901 180.0 85.028503 418.0 89.0233 999.0 91.914497 235.0 100.227898 198.0 101.0233 976.0 113.023399 964.0 119.033997 456.0 125.0233 267.0 131.034103 226.0 140.968796 160.0 141.630707 170.0 161.044998 259.0 171.376999 171.0 200.599396 192.0 204.495697 171.0 217.665405 410.0 221.066299 247.0 246.012695 247.0 303.496307 220.0 303.513092 215.0 311.232086 195.0 354.259613 201.0 413.961792 196.0 483.29361 245.0 645.347717 480.0 789.387512 322.0 849.410217 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342894 PEPMASS=691.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 530.3097 Da; putative annotation: N/A; putative formula: C20H46N6O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342894 SCANS=21355 59.012699 269.0 64.388496 94.0 70.281197 89.0 71.012703 269.0 73.028397 239.0 73.312798 81.0 89.023201 228.0 97.028297 141.0 101.0233 999.0 113.0233 155.0 143.033493 120.0 161.044403 557.0 163.059998 198.0 205.070496 167.0 215.846207 84.0 247.081696 153.0 247.828796 84.0 303.503387 103.0 311.618988 104.0 325.989105 96.0 404.395905 115.0 406.330811 95.0 410.504791 106.0 645.348328 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342895 PEPMASS=474.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 133.0737 Da; putative annotation: N/A; putative formula: C5H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-5-455-3-S_IR02_rerun_252:scan:4968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342895 SCANS=21356 67.406502 184.0 71.012604 154.0 89.023102 209.0 119.0336 186.0 132.065308 999.0 158.814697 174.0 161.045105 302.0 179.054703 451.0 221.065201 304.0 381.704712 194.0 474.187286 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342896 PEPMASS=515.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 174.0526 Da; putative annotation: N/A; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:4790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342896 SCANS=21357 59.813202 103.0 65.991402 96.0 71.012497 230.0 73.028099 184.0 74.715103 98.0 86.100899 120.0 89.022797 192.0 93.033096 129.0 101.022499 168.0 111.043999 147.0 156.425797 111.0 173.044495 729.0 179.054901 173.0 245.086899 116.0 341.109497 999.0 353.194885 114.0 459.262512 122.0 515.176086 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342897 PEPMASS=599.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 340.2984 Da; putative annotation: N/A; putative formula: C21H40O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m20:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342897 SCANS=21358 69.828796 20.0 69.832802 11.0 78.954803 999.0 96.968697 178.0 152.994995 919.0 153.998795 25.0 223.000305 36.0 241.011703 366.0 242.014893 24.0 281.248291 21.0 283.264191 791.0 284.267487 152.0 315.048706 113.0 419.25531 41.0 420.256409 12.0 598.328613 35.0 599.320618 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342898 PEPMASS=639.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 298.2146 Da; putative annotation: N/A; putative formula: C17H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:3473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342898 SCANS=21359 59.012402 62.0 60.112499 37.0 64.246498 45.0 67.888702 37.0 71.012398 137.0 76.4944 39.0 83.012497 216.0 87.007401 183.0 87.0438 999.0 89.023003 111.0 101.023102 140.0 110.840401 37.0 112.983101 41.0 113.0233 366.0 119.033302 61.0 125.022697 75.0 131.034195 44.0 143.033707 155.0 145.303207 40.0 161.044205 85.0 164.914993 39.0 179.056198 44.0 199.169693 591.0 215.617401 45.0 222.441803 45.0 323.097595 438.0 341.109497 102.0 395.850006 53.0 401.942291 46.0 411.152313 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342899 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 151.0271 Da; putative annotation: N/A; putative formula: C7H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_22a_NEG:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342899 SCANS=21360 78.9179 20.0 79.956398 24.0 80.049599 276.0 80.915901 33.0 80.964203 15.0 96.959297 15.0 106.028801 78.0 124.039398 172.0 136.075806 999.0 150.018707 208.0 175.075607 10.0 199.075607 12.0 199.122803 14.0 207.102097 11.0 215.119095 61.0 219.261597 19.0 225.055496 10.0 243.113998 179.0 243.139099 16.0 269.04599 29.0 286.852295 25.0 287.0383 21.0 287.103485 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342900 PEPMASS=541.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 348.2328 Da; putative annotation: N/A; putative formula: C20H33N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342900 SCANS=21361 57.034199 107.0 59.0135 262.0 60.362301 137.0 60.366699 82.0 71.013397 285.0 72.992699 173.0 73.029297 93.0 75.0084 999.0 77.012802 84.0 85.029099 563.0 87.008301 113.0 89.024002 106.0 99.008301 90.0 100.933701 81.0 113.024002 994.0 114.027496 99.0 117.0187 80.0 175.024796 116.0 193.035294 375.0 235.046295 128.0 337.236389 89.0 525.266785 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342901 PEPMASS=443.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 117.9047 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342901 SCANS=21362 154.945908 93.0 183.011597 999.0 197.028702 176.0 239.074097 155.0 325.184692 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342902 PEPMASS=321.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 145.0523 Da; putative annotation: N/A; putative formula: C9H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342902 SCANS=21363 92.049103 14.0 118.064697 15.0 128.048996 22.0 130.065002 14.0 134.059601 15.0 144.044098 374.0 146.059799 999.0 172.039398 14.0 174.054794 47.0 303.113586 77.0 321.124512 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342903 PEPMASS=602.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 411.0228 Da; putative annotation: N/A; putative formula: C12H17N3O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342903 SCANS=21364 74.991402 374.0 85.0298 196.0 86.033501 75.0 86.7397 89.0 87.088501 66.0 87.181 101.0 95.952797 207.0 96.959396 472.0 97.043198 66.0 111.008797 274.0 111.789398 81.0 129.020905 107.0 147.031006 83.0 154.907303 95.0 173.006805 253.0 180.912201 101.0 189.036407 101.0 191.019699 999.0 191.251907 60.0 191.6129 75.0 219.9711 288.0 312.963104 127.0 312.985413 78.0 387.672791 58.0 388.035492 187.0 555.10321 81.0 556.533691 127.0 581.944214 147.0 584.033081 141.0 586.178528 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342904 PEPMASS=541.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 344.102 Da; putative annotation: N/A; putative formula: C18H12N6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342904 SCANS=21365 57.053299 31.0 98.940697 33.0 99.636597 31.0 109.029503 36.0 113.419899 35.0 115.039497 49.0 119.355003 32.0 121.030098 100.0 123.026901 38.0 124.151604 37.0 125.062798 46.0 126.999802 35.0 137.025696 76.0 145.034897 31.0 151.018494 31.0 153.057693 157.0 166.021606 39.0 167.026093 63.0 168.011795 30.0 169.975006 32.0 179.0401 31.0 181.012894 57.0 182.021194 98.0 183.028702 36.0 193.125702 35.0 196.810806 47.0 197.044495 999.0 198.044495 145.0 199.0914 55.0 209.051697 145.0 211.062607 99.0 219.0728 33.0 225.042007 63.0 226.048294 37.0 239.056 221.0 240.134903 55.0 241.003204 57.0 252.069305 55.0 260.579803 33.0 261.125488 32.0 268.059204 37.0 281.070099 69.0 283.085114 31.0 284.06601 70.0 286.059998 41.0 311.077209 130.0 326.068909 104.0 327.109802 38.0 341.087311 221.0 403.71579 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342905 PEPMASS=662.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 469.3775 Da; putative annotation: N/A; putative formula: C28H55NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342905 SCANS=21366 54.042 15.0 57.0336 35.0 59.012901 157.0 71.012901 398.0 72.992203 127.0 73.028503 25.0 73.6008 42.0 75.007797 140.0 85.028503 400.0 85.034401 15.0 87.007797 174.0 89.023399 65.0 95.012802 32.0 99.007797 106.0 101.0233 18.0 103.002502 36.0 113.023399 512.0 115.002502 43.0 117.018402 23.0 129.0186 17.0 131.033997 19.0 133.013504 11.0 157.013901 33.0 175.0242 57.0 193.034897 38.0 197.190308 54.0 199.133804 118.0 212.164993 12.0 218.8293 37.0 218.855392 12.0 224.164597 34.0 225.149094 24.0 227.165207 95.0 242.176498 99.0 242.204895 12.0 243.160294 30.0 243.196396 105.0 260.187408 68.0 268.2276 21.0 270.171387 72.0 418.208099 12.0 450.359589 22.0 468.369812 279.0 486.380615 383.0 528.393677 35.0 600.413818 123.0 602.393188 24.0 618.421326 32.0 644.400513 90.0 662.413025 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342906 PEPMASS=194.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 16.9974 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_22:scan:5561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342906 SCANS=21367 57.033501 18.0 59.012699 138.0 71.012703 117.0 72.991997 124.0 73.028397 26.0 75.007599 999.0 75.011299 19.0 85.028297 116.0 87.007599 134.0 89.023201 141.0 99.007599 98.0 101.023201 67.0 103.002502 32.0 113.023201 109.0 114.026497 19.0 129.018097 388.0 131.033798 28.0 141.018204 18.0 159.0289 40.0 177.039398 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342907 PEPMASS=759.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 562.2061 Da; putative annotation: N/A; putative formula: C28H34O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C5:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342907 SCANS=21368 55.6595 28.0 56.747398 27.0 60.280102 26.0 71.013298 41.0 78.978798 33.0 82.039398 35.0 101.0243 44.0 113.024696 45.0 121.028702 38.0 138.032394 36.0 153.055893 109.0 166.026505 186.0 181.015198 45.0 181.050705 521.0 182.022293 154.0 183.030304 89.0 187.798492 32.0 197.045502 821.0 221.081802 76.0 326.065399 102.0 334.646393 38.0 341.087585 999.0 387.145294 169.0 417.155914 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342908 PEPMASS=1355.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 973.6842 Da; putative annotation: N/A; putative formula: C54H107N3O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048290TP96_3Lneg_P2c9_01_14343:scan:5832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342908 SCANS=21369 59.012299 203.0 71.014702 200.0 89.026199 236.0 95.012901 150.0 99.009102 130.0 101.024597 336.0 102.954002 122.0 112.041298 139.0 113.025497 122.0 119.034401 255.0 142.050598 153.0 143.033905 327.0 149.043701 178.0 154.050598 688.0 155.055298 161.0 161.046997 425.0 172.062607 117.0 174.824997 128.0 174.958099 241.0 179.056396 216.0 184.059799 142.0 197.040405 111.0 220.082199 142.0 224.938904 125.0 242.942307 119.0 248.957596 117.0 250.069702 142.0 364.123199 408.0 378.920807 114.0 385.930695 122.0 459.930389 125.0 620.601807 244.0 622.61322 183.0 764.64209 105.0 783.635803 191.0 878.478577 153.0 881.512085 108.0 944.702026 555.0 945.70343 377.0 946.714905 153.0 947.709229 108.0 972.719971 108.0 1083.751953 305.0 1148.792725 114.0 1309.730347 111.0 1309.839722 999.0 1310.84375 558.0 1311.842651 541.0 1313.836182 147.0 1355.83606 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342909 PEPMASS=411.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 174.0323 Da; putative annotation: N/A; putative formula: C3H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_101:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342909 SCANS=21370 56.245701 483.0 59.013302 999.0 69.033798 544.0 71.012299 547.0 72.991798 866.0 85.028 544.0 87.007202 559.0 97.403397 445.0 112.040497 577.0 135.080505 472.0 136.076996 451.0 173.019196 489.0 175.110703 544.0 217.121002 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342910 PEPMASS=888.637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 547.528 Da; putative annotation: N/A; putative formula: C35H69N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SPC-WM_n:scan:4969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342910 SCANS=21371 77.019402 112.0 82.598999 119.0 83.6903 104.0 84.605904 111.0 84.613701 109.0 84.843498 148.0 85.028702 230.0 89.023697 990.0 95.012703 142.0 101.023499 999.0 110.811996 131.0 113.023697 607.0 119.034103 189.0 143.033798 299.0 152.9953 182.0 161.0448 272.0 179.055496 274.0 196.894897 266.0 255.011902 122.0 257.397186 121.0 281.25061 164.0 283.265289 382.0 305.041901 341.0 308.298096 118.0 350.909302 135.0 364.115112 138.0 498.640686 152.0 559.218994 131.0 564.533875 211.0 599.937805 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342911 PEPMASS=324.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_AQ_CY:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342911 SCANS=21372 88.324097 23.0 94.266701 27.0 104.084801 27.0 167.617294 26.0 173.456299 28.0 218.732895 69.0 218.758698 72.0 249.025497 63.0 265.020111 999.0 280.044312 410.0 280.996887 98.0 292.026001 238.0 303.161285 36.0 308.992188 524.0 309.028992 46.0 324.015289 101.0 324.053894 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342912 PEPMASS=986.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 645.641 Da; putative annotation: N/A; putative formula: C43H83NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:7072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342912 SCANS=21373 83.899498 132.0 84.391098 133.0 85.028702 208.0 89.023697 999.0 95.057999 128.0 96.123596 153.0 100.932503 244.0 101.0233 784.0 102.814301 178.0 113.024002 683.0 119.034203 310.0 143.0354 166.0 158.974106 147.0 161.044403 184.0 174.954605 248.0 179.055405 316.0 222.253204 148.0 305.033386 256.0 381.37149 160.0 387.639587 170.0 662.65033 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342913 PEPMASS=395.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 198.0713 Da; putative annotation: N/A; putative formula: C2H10N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342913 SCANS=21374 66.133499 76.0 66.266998 95.0 147.749603 86.0 154.048096 256.0 165.040802 139.0 169.072495 140.0 170.020294 98.0 181.036102 92.0 197.067001 999.0 261.92099 84.0 268.168915 94.0 277.516113 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342914 PEPMASS=266.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 102.068 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342914 SCANS=21375 62.636398 60.0 65.647301 67.0 69.033096 76.0 70.236298 204.0 81.020699 82.0 90.038101 59.0 96.780899 67.0 100.260696 56.0 117.833397 70.0 136.075607 115.0 147.031799 68.0 162.054901 227.0 164.070099 209.0 189.417892 59.0 194.081299 999.0 234.113403 375.0 236.129196 96.0 241.354797 58.0 266.138794 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342915 PEPMASS=305.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 138.0101 Da; putative annotation: N/A; putative formula: C2H6N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.30.LWS2_neg:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342915 SCANS=21376 79.019997 256.0 95.013199 211.0 111.045898 270.0 120.022003 315.0 123.006798 317.0 125.024101 339.0 126.027397 390.0 137.025101 629.0 139.039597 452.0 165.018997 249.0 167.032806 452.0 179.036301 407.0 203.0336 203.0 219.067093 766.0 221.047607 208.0 261.076996 446.0 305.065308 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342916 PEPMASS=239.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 60.0713 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:8738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342916 SCANS=21377 57.033001 41.0 59.012402 855.0 61.9869 91.0 68.996597 65.0 71.012299 83.0 74.0233 53.0 75.007202 184.0 81.032997 43.0 83.048897 36.0 84.988998 35.0 85.028 95.0 87.007301 47.0 89.022797 62.0 96.958397 31.0 97.027702 155.0 101.022797 39.0 109.028198 54.0 111.043503 105.0 112.995903 108.0 113.058998 39.0 113.095299 42.0 125.022202 44.0 127.111099 75.0 138.030396 106.0 139.038605 60.0 141.015106 82.0 151.074799 46.0 151.110992 33.0 154.989197 33.0 155.106201 37.0 156.985703 999.0 157.0103 96.0 157.085297 283.0 157.121597 143.0 157.989502 43.0 161.043793 61.0 171.100998 51.0 179.054199 511.0 195.099304 93.0 195.136902 78.0 221.080093 63.0 221.116302 72.0 223.026703 445.0 224.027496 45.0 238.867203 51.0 239.067093 41.0 239.091293 161.0 239.127106 285.0 239.163605 121.0 239.199799 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342917 PEPMASS=372.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 162.0627 Da; putative annotation: N/A; putative formula: C7H15PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342917 SCANS=21378 54.040699 12.0 85.029602 19.0 87.009598 16.0 98.352699 14.0 105.020103 25.0 123.009804 25.0 123.046303 41.0 124.049202 18.0 129.019699 44.0 130.024002 14.0 134.037994 20.0 135.044296 26.0 139.039795 33.0 140.043594 28.0 177.041306 18.0 188.385605 16.0 191.072205 47.0 192.076401 91.0 193.052307 43.0 194.054306 55.0 209.082306 612.0 210.086304 999.0 210.138504 33.0 211.096405 16.0 264.475189 16.0 372.139404 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342918 PEPMASS=456.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 275.2609 Da; putative annotation: N/A; putative formula: C19H33N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342918 SCANS=21379 59.013 478.0 59.408501 65.0 63.4002 64.0 71.013298 372.0 72.0448 102.0 85.028999 375.0 89.023804 280.0 90.513 89.0 101.0243 203.0 106.971603 73.0 140.071594 108.0 141.479706 78.0 149.144897 74.0 194.103195 448.0 279.233185 999.0 292.265015 631.0 378.303192 97.0 456.33371 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342919 PEPMASS=153.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinol (delta mass: 28.0677 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D4:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342919 SCANS=21380 50.9286 98.0 53.022999 105.0 56.745899 95.0 57.034 221.0 63.1852 114.0 90.822304 121.0 97.029701 211.0 98.037804 120.0 109.0298 381.0 109.0662 350.0 110.001099 582.0 110.008102 119.0 110.056801 166.0 125.024597 254.0 130.541702 101.0 135.535004 123.0 137.996307 304.0 138.069595 194.0 153.019501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342920 PEPMASS=727.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 550.3148 Da; putative annotation: Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide; putative formula: C30H46O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342920 SCANS=21381 51.557598 87.0 55.640099 94.0 57.0336 195.0 59.012901 276.0 68.994598 143.0 69.0336 300.0 71.012802 424.0 71.049103 115.0 72.991997 333.0 73.028297 363.0 74.0364 114.0 75.007698 149.0 85.028503 467.0 87.007698 327.0 87.044197 300.0 92.812798 105.0 97.028397 225.0 99.007599 999.0 99.044296 458.0 101.023102 128.0 109.064903 117.0 112.984596 334.0 113.023499 603.0 113.184196 110.0 121.028503 139.0 123.043503 151.0 123.080597 115.0 125.059601 120.0 141.018402 751.0 149.095306 102.0 151.038696 184.0 159.029099 277.0 164.105103 98.0 195.744293 105.0 196.179398 98.0 197.343994 109.0 224.418594 131.0 351.219086 352.0 352.220215 133.0 361.167114 149.0 461.329315 155.0 505.316498 242.0 549.30542 559.0 550.307495 120.0 551.320312 188.0 691.33667 176.0 693.345398 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342921 PEPMASS=645.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 142.0239 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:5445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342921 SCANS=21382 57.374298 28.0 59.013199 999.0 59.271599 32.0 70.138199 32.0 71.013397 254.0 76.8647 33.0 87.008499 106.0 87.6259 33.0 89.024498 229.0 91.691299 36.0 99.842796 42.0 101.024498 139.0 103.773499 34.0 111.006798 38.0 112.560997 38.0 113.024399 86.0 131.978394 36.0 141.016907 282.0 142.854507 34.0 151.988403 39.0 153.016907 82.0 179.054901 53.0 215.401901 39.0 221.066299 117.0 243.048096 156.0 252.826797 44.0 272.242096 47.0 387.8573 41.0 503.162689 364.0 525.143982 412.0 533.648926 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342922 PEPMASS=671.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 34:1 (delta mass: 135.9991 Da; putative annotation: N/A; putative formula: C7H6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_18.146:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342922 SCANS=21383 78.960197 67.0 152.995193 223.0 253.215805 433.0 254.234497 44.0 255.223495 44.0 255.242706 11.0 279.226105 23.0 281.248413 999.0 389.203705 54.0 417.247314 182.0 417.264404 42.0 435.245087 136.0 480.286011 15.0 671.437622 18.0 671.457886 178.0 671.507019 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342923 PEPMASS=663.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 484.2837 Da; putative annotation: N/A; putative formula: C30H36N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342923 SCANS=21384 54.701401 99.0 57.0965 107.0 59.0126 223.0 71.012497 328.0 89.022797 313.0 95.129303 101.0 96.998703 221.0 101.023003 278.0 130.126404 110.0 136.7258 97.0 161.044601 425.0 162.317703 110.0 163.695007 109.0 179.055496 252.0 251.525101 105.0 283.170898 110.0 283.742096 101.0 314.09491 104.0 335.450897 99.0 343.533691 105.0 455.279999 193.0 617.333191 977.0 663.341614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342924 PEPMASS=431.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-4-carbonitrile (delta mass: 290.1373 Da; putative annotation: N/A; putative formula: C14H26O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC03:scan:8778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342924 SCANS=21385 141.051193 999.0 355.155701 921.0 355.164703 793.0 355.167694 868.0 355.173706 954.0 356.105713 401.0 356.174591 868.0 371.253296 270.0 424.700592 109.0 431.173004 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342925 PEPMASS=549.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 400.1516 Da; putative annotation: N/A; putative formula: C14H28N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:8484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342925 SCANS=21386 52.172401 93.0 57.8685 93.0 58.039902 88.0 59.013199 346.0 64.184097 89.0 69.351402 102.0 70.585197 93.0 71.013397 233.0 77.631302 98.0 80.485802 97.0 87.481003 125.0 89.0242 999.0 101.0243 245.0 109.029297 108.0 112.463097 120.0 112.986 161.0 121.851097 110.0 125.024399 172.0 130.976898 128.0 131.035004 491.0 149.045593 390.0 161.024399 236.0 166.450806 106.0 169.014008 185.0 172.640396 105.0 181.050507 124.0 186.590195 102.0 191.056107 394.0 216.607193 107.0 233.003098 146.0 300.998993 166.0 316.346405 106.0 365.203186 118.0 399.142609 180.0 462.195007 122.0 539.759583 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342926 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-mannitol CollisionEnergy:102040 (delta mass: 87.9949 Da; putative annotation: N/A; putative formula: C6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342926 SCANS=21387 59.012901 301.0 70.364899 54.0 70.670303 47.0 71.012802 179.0 72.992203 180.0 73.028503 159.0 74.023598 58.0 75.007896 90.0 77.915802 57.0 85.028503 104.0 88.039597 85.0 89.023399 999.0 89.029198 79.0 97.028603 67.0 97.697502 52.0 99.0439 58.0 101.023598 91.0 109.028702 156.0 114.833603 58.0 119.0494 86.0 121.065498 51.0 123.044098 117.0 126.055199 56.0 131.033997 91.0 143.034195 76.0 147.043594 69.0 154.049896 58.0 155.082397 71.0 163.060898 309.0 163.0737 64.0 165.054993 155.0 181.050797 170.0 207.113403 58.0 209.045502 224.0 209.093201 63.0 221.045593 94.0 223.082199 135.0 224.947998 61.0 225.125793 82.0 268.205109 59.0 269.066498 935.0 269.115112 393.0 269.169586 184.0 269.211609 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342927 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 41.9737 Da; putative annotation: N/A; putative formula: CH-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110148_neg:scan:3472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342927 SCANS=21388 57.034199 163.0 59.013401 173.0 62.473999 107.0 66.283501 89.0 66.710999 108.0 79.505898 108.0 89.5951 95.0 102.408997 97.0 103.429604 104.0 132.131897 99.0 137.060501 158.0 172.772705 102.0 173.7453 112.0 175.111801 113.0 189.092697 124.0 229.1241 109.0 243.138702 211.0 243.175995 187.0 269.117798 117.0 269.154297 231.0 271.134491 123.0 287.128204 253.0 287.165314 555.0 307.1185 125.0 307.155792 219.0 310.485901 112.0 313.144287 277.0 322.028015 105.0 331.118591 347.0 331.154907 999.0 331.190399 177.0 357.169312 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342928 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342928 SCANS=21389 59.013199 36.0 59.983601 31.0 60.7686 34.0 61.987701 49.0 64.752098 33.0 71.013397 50.0 74.1875 40.0 75.309303 34.0 80.811302 52.0 87.008598 94.0 88.566002 41.0 91.913597 107.0 93.034401 283.0 101.024498 108.0 103.275002 40.0 109.381699 36.0 111.045303 42.0 112.985901 188.0 113.024399 132.0 115.152397 44.0 131.067307 42.0 157.973801 39.0 165.128494 78.0 173.045395 291.0 173.082001 79.0 177.128204 129.0 183.138794 97.0 191.056107 999.0 192.059494 70.0 195.139008 650.0 196.142593 63.0 238.200394 38.0 239.128998 316.0 240.132401 70.0 281.138702 50.0 401.181396 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342929 PEPMASS=229.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 54.0469 Da; putative annotation: N/A; putative formula: C4H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A7:scan:125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342929 SCANS=21390 57.033699 188.0 59.0131 999.0 70.604897 160.0 71.0495 219.0 74.603798 160.0 75.008003 189.0 81.873802 145.0 83.049896 206.0 85.029099 346.0 87.008499 718.0 99.044998 224.0 109.065498 165.0 111.354202 164.0 115.040298 207.0 124.474602 203.0 125.060898 276.0 141.091904 252.0 145.050201 217.0 167.108307 194.0 229.072098 232.0 229.107605 818.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342930 PEPMASS=443.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Azido-3'-deoxythymidine 5'-monophosphate (delta mass: 97.9432 Da; putative annotation: N/A; putative formula: C3H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07282018-1:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342930 SCANS=21391 78.9617 278.0 80.373001 139.0 96.961601 708.0 98.180397 139.0 134.043503 139.0 137.203201 139.0 150.977798 139.0 157.513504 139.0 176.885605 278.0 192.994705 139.0 210.997406 139.0 212.641006 139.0 233.235199 139.0 237.719299 139.0 248.662201 139.0 346.060913 999.0 348.085999 139.0 350.30191 139.0 353.493011 139.0 363.817688 139.0 378.888 139.0 384.041107 139.0 425.968689 139.0 444.007294 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342931 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342931 SCANS=21392 79.296997 63.0 89.023598 273.0 101.023598 343.0 113.024002 135.0 119.034798 121.0 123.400597 68.0 131.0345 86.0 131.045395 255.0 131.081802 108.0 143.034195 146.0 145.061203 128.0 161.043793 150.0 173.531006 527.0 173.549896 986.0 179.054794 497.0 221.066605 162.0 341.104614 147.0 383.118195 779.0 485.148987 96.0 521.693115 78.0 545.173828 110.0 665.213196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342932 PEPMASS=255.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 76.949 Da; putative annotation: N/A; putative formula: NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342932 SCANS=21393 58.994701 39.0 59.012501 57.0 74.023102 25.0 76.020897 25.0 79.955803 242.0 80.9636 78.0 83.023499 53.0 96.958397 38.0 119.048798 79.0 121.028 290.0 122.982903 29.0 123.043999 41.0 124.005798 208.0 128.033707 129.0 129.054398 25.0 130.085999 185.0 134.059799 61.0 135.044205 42.0 137.059494 24.0 138.031006 70.0 150.054596 144.0 152.034103 24.0 153.054504 50.0 162.055099 26.0 163.038498 47.0 164.070694 26.0 165.054398 134.0 165.995407 52.0 167.033707 55.0 167.070404 43.0 173.070999 26.0 177.042297 39.0 178.049896 999.0 178.083298 40.0 179.054001 80.0 181.049805 160.0 181.085602 31.0 182.054794 24.0 186.022003 81.0 192.065598 29.0 193.049606 25.0 201.124496 43.0 203.031799 27.0 212.001495 160.0 212.103394 78.0 222.991501 39.0 227.030106 32.0 242.0495 68.0 245.018997 46.0 254.114197 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342933 PEPMASS=221.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 43.9966 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342933 SCANS=21394 91.051697 15.0 93.033699 15.0 101.039299 17.0 107.051598 12.0 108.020897 27.0 117.034401 19.0 119.051697 18.0 121.029404 51.0 121.066902 13.0 122.037003 34.0 129.032898 26.0 131.0495 19.0 133.030502 22.0 134.037003 62.0 135.044006 44.0 145.028397 23.0 147.041901 37.0 148.054092 10.0 149.061096 63.0 157.032806 12.0 158.038406 47.0 159.0448 29.0 160.056198 13.0 161.024597 177.0 162.029602 78.0 173.020706 26.0 173.036194 13.0 174.033905 84.0 175.040604 258.0 176.047607 88.0 176.490601 26.0 177.055298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342934 PEPMASS=245.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-diacetylphloroglucinol (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B6_526:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342934 SCANS=21395 60.9865 24.0 76.957199 42.0 77.039001 11.0 79.0187 53.0 81.034203 51.0 83.013603 999.0 93.034599 14.0 93.0709 14.0 95.050201 87.0 123.045197 53.0 125.024399 35.0 137.061096 57.0 138.032303 10.0 139.040497 13.0 149.024704 25.0 151.004105 16.0 165.041504 14.0 165.055695 389.0 167.035004 197.0 209.045593 691.0 245.022293 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342935 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342935 SCANS=21396 69.4011 11.0 71.013199 16.0 72.992302 20.0 73.028603 43.0 85.028503 83.0 87.007797 25.0 99.007599 25.0 101.023399 108.0 103.039299 13.0 109.028702 20.0 113.0233 226.0 117.018402 23.0 125.023003 38.0 127.039001 28.0 129.018005 56.0 131.033707 518.0 131.050903 11.0 135.028305 12.0 143.033707 164.0 145.929596 15.0 147.029297 19.0 157.013 96.0 159.028595 13.0 161.044205 50.0 173.532806 26.0 173.551102 21.0 175.023407 999.0 175.042007 11.0 177.038193 13.0 189.039001 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342936 PEPMASS=129.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S1:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342936 SCANS=21397 55.0187 811.0 59.014702 458.0 68.998398 330.0 73.027397 510.0 85.031998 367.0 101.026199 999.0 111.009201 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342937 PEPMASS=648.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 145.0764 Da; putative annotation: N/A; putative formula: C5H12N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085520:20190429-ZJM-N-ZJM-1:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342937 SCANS=21398 144.066498 11.0 161.046707 10.0 179.056396 51.0 221.0672 36.0 281.087585 19.0 306.118988 25.0 323.096893 20.0 341.108795 35.0 501.540192 10.0 503.162598 999.0 648.239319 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342938 PEPMASS=947.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 606.3512 Da; putative annotation: N/A; putative formula: C34H55O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342938 SCANS=21399 101.025902 127.0 113.020897 129.0 125.0243 523.0 131.033997 207.0 139.033096 108.0 143.035202 427.0 161.047104 541.0 171.099701 56.0 174.951599 86.0 179.054398 932.0 180.061996 74.0 201.112503 48.0 202.695404 107.0 204.995697 154.0 245.075897 121.0 263.077606 677.0 323.095001 391.0 401.198608 71.0 421.220886 50.0 425.104797 117.0 425.136902 161.0 452.893097 69.0 467.035492 76.0 498.992615 79.0 513.288025 62.0 577.316406 104.0 739.3797 60.0 739.447205 145.0 801.375671 35.0 870.487793 78.0 901.456787 999.0 901.832703 38.0 902.444824 211.0 903.449402 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342939 PEPMASS=519.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 342.1151 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A2:scan:67 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342939 SCANS=21400 59.0131 101.0 71.013298 690.0 72.992401 80.0 73.028702 63.0 75.008202 373.0 87.0084 107.0 87.045601 52.0 87.751602 49.0 89.024002 199.0 104.560799 57.0 105.019203 92.0 113.0243 69.0 115.003799 246.0 115.040199 59.0 119.034401 68.0 141.930099 56.0 159.029907 458.0 161.0457 74.0 164.1297 57.0 177.040298 999.0 190.993896 69.0 302.647095 65.0 324.198212 65.0 519.154724 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342940 PEPMASS=429.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 67.9965 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_Blank_NEG_1:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342940 SCANS=21401 53.9921 32.0 83.827301 30.0 161.688507 31.0 224.237701 47.0 329.175507 999.0 361.202606 498.0 397.162689 109.0 429.187286 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342941 PEPMASS=603.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 262.0232 Da; putative annotation: N/A; putative formula: C12H10N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_28_HILICneg:scan:14263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342941 SCANS=21402 59.014 328.0 86.173698 129.0 89.0252 309.0 93.606201 137.0 101.024902 213.0 113.024002 175.0 179.056595 191.0 215.494293 131.0 221.067902 340.0 279.026215 271.0 326.523804 126.0 486.682495 121.0 545.174988 999.0 603.131897 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342942 PEPMASS=501.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 340.3004 Da; putative annotation: N/A; putative formula: C20H41N2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:2356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342942 SCANS=21403 50.232498 136.0 55.986099 149.0 59.012402 485.0 61.200802 156.0 65.305099 143.0 71.012497 401.0 73.028099 213.0 77.061203 146.0 101.023102 999.0 112.984299 285.0 113.023102 344.0 127.192299 164.0 135.855896 149.0 161.044403 469.0 196.882095 221.0 197.035004 170.0 328.873108 233.0 452.351898 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342943 PEPMASS=847.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 408.2907 Da; putative annotation: N/A; putative formula: C23H41N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:4048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342943 SCANS=21404 59.012402 107.0 80.963898 98.0 92.660896 62.0 125.095398 17.0 134.036606 62.0 135.044403 198.0 149.060303 716.0 175.038895 35.0 274.098785 34.0 289.120209 999.0 290.125 15.0 307.190308 268.0 325.205414 88.0 393.262604 33.0 405.268097 58.0 406.268402 49.0 407.178802 279.0 407.233185 15.0 407.281891 325.0 409.261108 72.0 423.272308 41.0 439.19339 542.0 440.189911 13.0 455.205902 50.0 487.239105 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342944 PEPMASS=1261.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 953.7204 Da; putative annotation: N/A; putative formula: C72H91NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SPC-WM_n:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342944 SCANS=21405 83.013298 69.0 87.008003 623.0 89.023804 56.0 100.039497 59.0 101.023804 50.0 102.042999 47.0 113.023804 51.0 126.054802 56.0 134.830902 44.0 138.054398 50.0 142.050095 75.0 170.045502 72.0 290.088013 999.0 305.026001 117.0 305.065491 83.0 956.68512 47.0 1015.634521 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342945 PEPMASS=283.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.1988 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD82_C_Solirubrobacter_sp_URHD0082______Run160:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342945 SCANS=21406 50.9659 79.0 52.9291 69.0 59.969898 119.0 63.217999 87.0 65.245399 96.0 71.012398 501.0 73.027901 146.0 73.901802 87.0 74.345802 96.0 74.371696 93.0 74.5383 110.0 85.028099 181.0 101.022903 532.0 108.539597 102.0 131.377396 119.0 142.350998 114.0 150.994995 101.0 163.060104 973.0 216.201096 115.0 224.132294 102.0 283.11969 156.0 283.264496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342946 PEPMASS=690.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 515.4197 Da; putative annotation: N/A; putative formula: C30H61NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342946 SCANS=21407 52.9375 83.0 57.033699 81.0 59.012798 139.0 71.0131 428.0 72.991997 145.0 75.007797 139.0 78.918098 127.0 80.915604 184.0 85.028702 464.0 87.007797 172.0 90.773903 102.0 99.007401 119.0 100.127197 98.0 101.563904 106.0 113.023399 612.0 114.444099 93.0 115.447701 90.0 221.361404 163.0 221.385803 197.0 270.170685 139.0 496.399689 250.0 514.411072 420.0 690.4422 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342947 PEPMASS=1000.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 659.6578 Da; putative annotation: N/A; putative formula: C44H85NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:8633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342947 SCANS=21408 85.029099 153.0 89.023697 999.0 101.023697 868.0 103.845398 115.0 113.023598 596.0 119.034401 219.0 128.046799 103.0 139.596695 106.0 143.033798 228.0 146.960495 119.0 152.168106 100.0 174.955093 114.0 179.055405 144.0 212.917801 109.0 228.097107 113.0 232.2939 114.0 305.031189 369.0 563.46991 126.0 676.668396 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342948 PEPMASS=433.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 217.1106 Da; putative annotation: N/A; putative formula: C13H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-5:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342948 SCANS=21409 131.049103 59.0 144.080795 343.0 145.064499 15.0 147.031601 56.0 157.0522 101.0 170.060303 70.0 172.075897 999.0 216.066299 554.0 216.101501 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342949 PEPMASS=199.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 110.917 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m34:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342949 SCANS=21410 58.024601 48.0 59.008598 64.0 61.982899 177.0 62.958801 40.0 68.989899 82.0 70.172203 231.0 71.008499 737.0 74.019501 46.0 78.954903 352.0 79.953003 87.0 82.025902 46.0 88.037598 224.0 89.021599 999.0 96.925201 74.0 98.059601 46.0 99.924698 260.0 103.975899 68.0 104.994598 67.0 110.941704 59.0 112.039902 72.0 112.938698 42.0 115.000099 49.0 115.920197 126.0 116.927597 176.0 117.014702 45.0 128.034393 50.0 130.050095 74.0 130.086594 183.0 131.035294 47.0 131.070099 58.0 132.990005 73.0 135.005905 57.0 137.095993 54.0 139.111694 177.0 154.904099 244.0 155.1064 56.0 156.101501 79.0 157.134003 52.0 160.985306 49.0 172.885406 206.0 178.993301 56.0 180.077103 69.0 180.991302 190.0 183.102402 54.0 199.002899 186.0 199.073593 51.0 199.096497 73.0 199.133408 70.0 199.850906 123.0 200.093704 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342950 PEPMASS=550.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 209.2031 Da; putative annotation: N/A; putative formula: C11H23N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D2_TF_D_Lip_Neg:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342950 SCANS=21411 73.028999 320.0 73.638702 133.0 82.983902 138.0 89.023903 283.0 91.748596 129.0 96.584 137.0 97.122498 154.0 99.4636 145.0 101.023697 582.0 113.023903 171.0 115.520798 136.0 119.0345 154.0 121.029099 219.0 132.532806 136.0 143.008804 153.0 147.298004 188.0 147.307495 516.0 147.318604 480.0 147.326996 234.0 147.336502 156.0 147.3461 178.0 161.044693 999.0 162.048294 288.0 162.184998 135.0 173.402802 783.0 179.055206 331.0 180.058807 313.0 209.518097 155.0 220.146103 169.0 221.065704 490.0 221.1539 303.0 222.069199 238.0 228.133896 190.0 236.103806 221.0 271.166199 186.0 293.174805 317.0 341.107513 250.0 342.111603 324.0 383.116302 212.0 384.121185 618.0 391.304688 173.0 426.131287 247.0 444.1427 193.0 474.23291 494.0 504.161591 317.0 504.242615 320.0 532.403381 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342951 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 138.0377 Da; putative annotation: N/A; putative formula: CH6N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:8787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342951 SCANS=21412 65.004402 22.0 93.034203 319.0 94.044296 26.0 100.003799 55.0 117.0345 686.0 117.082497 39.0 118.038597 79.0 121.030899 20.0 124.018898 90.0 133.024307 109.0 135.044205 31.0 139.039902 507.0 140.044998 107.0 148.0168 448.0 149.021301 77.0 161.024307 217.0 162.025208 127.0 163.039703 999.0 164.043793 110.0 165.018494 110.0 166.0233 35.0 181.048996 67.0 181.056793 18.0 181.062302 61.0 189.130402 25.0 192.008896 62.0 201.111496 26.0 201.127701 185.0 207.0298 460.0 208.033707 26.0 214.132507 40.0 217.121399 33.0 217.134399 13.0 247.126404 28.0 257.214111 101.0 258.150696 159.0 271.067688 45.0 283.158386 30.0 301.150299 63.0 301.167694 102.0 301.2005 78.0 301.220001 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342952 PEPMASS=677.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 484.2388 Da; putative annotation: N/A; putative formula: C24H36O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342952 SCANS=21413 59.012501 24.0 71.012398 46.0 72.991798 10.0 73.028099 16.0 85.028099 30.0 89.023003 55.0 99.007301 62.0 101.023003 24.0 113.023003 111.0 117.033096 41.0 131.033401 12.0 134.035995 718.0 135.044601 31.0 137.023499 11.0 149.059494 134.0 160.015396 58.0 161.023499 21.0 161.0439 10.0 175.039001 174.0 178.026306 31.0 179.033493 12.0 191.070602 19.0 193.049606 999.0 194.052704 28.0 221.081207 39.0 235.060501 69.0 265.071503 112.0 307.081909 29.0 325.092285 14.0 367.103607 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342953 PEPMASS=753.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 88.0152 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342953 SCANS=21414 79.848503 99.0 82.942001 125.0 83.013496 112.0 85.029099 157.0 85.507698 102.0 87.008499 623.0 89.0242 234.0 91.292 103.0 93.032501 91.0 95.013802 123.0 95.840599 108.0 101.024101 185.0 113.024498 704.0 122.008904 110.0 123.5914 113.0 134.541794 103.0 161.045593 279.0 179.055801 107.0 221.067398 226.0 291.07251 999.0 316.940399 145.0 355.793488 121.0 364.101288 119.0 379.304596 121.0 383.066803 134.0 383.119812 498.0 407.122711 146.0 417.903503 116.0 483.059601 113.0 500.891602 111.0 753.240784 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342954 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 124.0529 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_2:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342954 SCANS=21415 52.996498 239.0 57.033401 332.0 58.096001 201.0 59.0131 482.0 61.845001 202.0 71.013 350.0 73.0289 344.0 73.647797 240.0 81.054199 210.0 83.049103 335.0 85.028702 647.0 87.007599 346.0 87.044296 266.0 95.049301 260.0 97.028397 295.0 99.044403 328.0 105.971703 218.0 107.049301 331.0 111.044296 326.0 111.080399 218.0 113.0233 356.0 125.059799 349.0 127.0392 230.0 135.201996 251.0 137.060394 243.0 139.075897 247.0 141.056 211.0 155.071106 295.0 165.0923 287.0 175.076706 222.0 184.912292 300.0 225.070999 355.0 243.113998 473.0 287.06839 335.0 287.107513 999.0 287.149414 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342955 PEPMASS=413.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 44.042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_061:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342955 SCANS=21416 57.033798 414.0 59.0126 852.0 61.037201 294.0 71.012802 382.0 72.991699 999.0 73.028 496.0 75.007202 354.0 85.028 537.0 87.007797 404.0 95.049202 332.0 96.959198 278.0 97.064796 358.0 99.007896 394.0 99.043404 323.0 101.022697 308.0 109.064796 459.0 111.043602 480.0 113.024399 291.0 116.927299 651.0 121.064201 376.0 123.0438 339.0 149.059692 331.0 175.111099 547.0 178.2948 487.0 189.091995 485.0 189.128693 399.0 191.105392 331.0 201.089493 300.0 201.129196 392.0 219.100296 364.0 241.756104 320.0 386.161713 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342956 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of GLUCURONIC ACID (delta mass: 202.0627 Da; putative annotation: ""5,7-Dihydroxy-2,6,8-trimethylchromone""; putative formula: C12H10O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342956 SCANS=21417 51.237701 115.0 52.316502 123.0 52.4217 95.0 58.949699 95.0 59.012501 465.0 59.2435 111.0 69.259102 116.0 71.012497 448.0 71.5354 110.0 72.572701 115.0 72.991798 146.0 75.007301 209.0 85.028 590.0 95.012299 127.0 98.956802 110.0 99.007301 242.0 113.023003 519.0 114.641296 114.0 134.944 116.0 140.992096 157.0 154.027603 122.0 160.052002 296.0 173.707306 137.0 175.038895 287.0 175.075897 538.0 207.151093 138.0 219.066498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342957 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 106.042 Da; putative annotation: 3-Hydroxymethyl-phenol - 40.0 eV; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342957 SCANS=21418 57.033199 94.0 59.012402 368.0 61.055901 124.0 71.012398 291.0 72.991402 116.0 75.007301 299.0 85.027802 641.0 87.007202 223.0 89.022697 212.0 93.033096 363.0 99.007103 218.0 100.618103 113.0 110.040001 117.0 113.023003 296.0 123.043701 999.0 130.949097 147.0 137.022903 234.0 212.075897 138.0 231.595093 127.0 299.075806 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342958 PEPMASS=232.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 36.0209 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342958 SCANS=21419 68.853798 15.0 71.012497 49.0 72.991699 61.0 96.008301 18.0 99.007797 16.0 99.9245 72.0 109.015602 122.0 114.018997 15.0 115.003098 16.0 115.919502 88.0 116.070396 644.0 116.927101 30.0 126.091202 113.0 128.071198 11.0 142.086197 15.0 143.951508 25.0 144.922394 39.0 152.070602 111.0 154.050201 22.0 158.080994 56.0 170.081299 130.0 175.940903 22.0 186.076599 14.0 187.941193 80.0 188.056702 36.0 196.060806 999.0 197.063904 21.0 214.071594 589.0 218.923492 14.0 232.081894 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342959 PEPMASS=521.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 162.0684 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342959 SCANS=21420 98.176003 45.0 108.9925 43.0 109.370102 42.0 132.942398 86.0 154.974594 88.0 158.6306 77.0 159.043396 161.0 174.065308 86.0 174.658096 51.0 187.077896 86.0 189.058701 40.0 196.333405 62.0 206.976303 90.0 213.815201 51.0 227.722198 53.0 241.052307 129.0 255.062805 70.0 263.967194 51.0 286.081909 70.0 286.302399 42.0 299.090302 142.0 300.094086 74.0 313.10791 126.0 318.724915 46.0 323.061798 98.0 327.124512 168.0 329.101288 72.0 329.218597 46.0 329.985809 42.0 343.114594 147.0 344.125793 390.0 345.135101 56.0 346.960999 123.0 359.098389 62.0 359.151489 999.0 359.531494 42.0 359.788391 50.0 359.937103 43.0 359.981689 51.0 360.08139 42.0 360.152313 99.0 360.175415 61.0 361.15509 110.0 363.135193 78.0 365.941986 90.0 383.632111 59.0 387.063995 78.0 400.656403 45.0 473.135101 56.0 521.21759 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342960 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 116.0632 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F10_neg_2:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342960 SCANS=21421 53.889801 174.0 57.033298 183.0 59.013 389.0 63.242699 140.0 67.2369 197.0 71.012802 262.0 72.992203 432.0 73.028503 999.0 75.007698 330.0 81.032997 211.0 85.028503 331.0 87.007698 310.0 87.044197 278.0 88.482597 173.0 93.033798 219.0 95.049004 236.0 97.028297 344.0 99.0075 294.0 99.044098 303.0 101.023499 274.0 109.028397 181.0 111.044403 227.0 113.023399 451.0 121.0653 256.0 122.037697 202.0 123.043701 321.0 125.023201 313.0 127.038498 182.0 133.065201 230.0 135.080399 238.0 137.060699 224.0 145.050507 169.0 153.090897 194.0 155.0354 195.0 155.070099 185.0 167.070404 252.0 179.070801 259.0 193.087204 180.0 196.646698 173.0 225.670303 307.0 261.110809 166.0 273.114014 218.0 299.599609 172.0 305.139496 287.0 349.127808 172.0 381.151215 169.0 415.678711 181.0 457.171112 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342961 PEPMASS=917.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 576.1913 Da; putative annotation: N/A; putative formula: C32H33O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342961 SCANS=21422 73.028397 193.0 73.156799 145.0 89.023598 334.0 101.023399 999.0 106.102097 187.0 117.297096 166.0 131.033295 185.0 161.044601 683.0 179.055496 979.0 221.066895 486.0 264.4823 176.0 287.2276 163.0 306.20459 342.0 324.808197 200.0 341.10611 241.0 383.120087 721.0 545.175415 523.0 568.000183 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342962 PEPMASS=443.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 176.0464 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342962 SCANS=21423 99.0093 164.0 100.176498 42.0 100.261597 48.0 100.364601 58.0 100.429604 42.0 112.985703 118.0 113.024803 116.0 113.9823 50.0 114.985802 42.0 115.150703 90.0 115.525398 44.0 117.035202 538.0 117.568901 64.0 118.050697 62.0 119.100403 46.0 133.928497 40.0 134.038605 491.0 134.415298 46.0 149.064194 56.0 160.015701 177.0 175.036606 92.0 189.040207 86.0 192.877106 50.0 193.054504 429.0 193.551605 62.0 241.975693 48.0 243.147507 104.0 243.311005 50.0 249.060806 383.0 252.057404 112.0 266.563293 54.0 267.046387 50.0 267.072998 999.0 268.0802 209.0 268.149292 40.0 269.587585 46.0 271.603607 54.0 296.559601 48.0 302.445709 48.0 379.137909 100.0 383.104492 116.0 395.197998 78.0 395.667999 48.0 397.287811 100.0 399.13269 94.0 413.556213 50.0 428.714203 50.0 443.122101 371.0 443.344788 40.0 443.554993 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342963 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_049:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342963 SCANS=21424 57.033501 692.0 59.012798 999.0 69.033302 196.0 71.013 180.0 72.991997 704.0 73.028297 419.0 75.007896 278.0 80.964104 254.0 83.049202 277.0 85.028297 289.0 87.007401 634.0 87.044296 220.0 95.048798 179.0 97.028503 359.0 97.065598 211.0 99.008102 222.0 99.0439 184.0 101.023499 225.0 109.064697 274.0 111.043503 353.0 113.0224 244.0 115.039001 240.0 121.064102 392.0 123.044296 266.0 123.081001 178.0 125.022903 231.0 125.059601 359.0 135.080399 386.0 137.059402 194.0 139.039001 203.0 139.074493 186.0 147.080399 282.0 149.059402 257.0 149.096802 283.0 151.074905 317.0 161.094604 187.0 163.073898 356.0 165.089996 190.0 167.069702 172.0 177.057098 171.0 177.090897 474.0 177.126602 472.0 178.292206 246.0 179.071106 228.0 191.106705 221.0 193.086899 185.0 203.105194 525.0 221.115707 392.0 265.103485 231.0 283.115204 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342964 PEPMASS=311.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 96.1188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_17:scan:4869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342964 SCANS=21425 166.833298 19.0 170.064102 60.0 171.083298 13.0 183.077194 791.0 183.899506 364.0 197.039398 202.0 198.134903 79.0 247.128403 46.0 250.883606 35.0 267.178497 83.0 311.143311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342965 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 118.0786 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ116_neg_1:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342965 SCANS=21426 57.033501 483.0 59.012699 999.0 69.038803 272.0 71.012497 334.0 72.3489 271.0 72.991997 800.0 73.028603 409.0 80.964203 447.0 83.049301 332.0 85.028198 620.0 87.007301 424.0 87.043999 288.0 95.049202 358.0 97.064903 303.0 99.044197 276.0 109.065498 317.0 111.044296 421.0 113.022697 316.0 115.038696 413.0 119.8312 271.0 133.065399 368.0 135.0802 326.0 137.060394 306.0 151.074905 415.0 225.1828 615.0 229.648697 303.0 278.870514 384.0 451.124115 315.0 469.13269 373.0 487.120514 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342966 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342966 SCANS=21427 55.393799 52.0 59.012699 221.0 62.077599 54.0 64.825897 64.0 71.012703 218.0 85.028397 107.0 87.0075 87.0 89.023201 475.0 98.415398 56.0 101.023201 296.0 113.023399 373.0 119.033897 92.0 131.034195 119.0 143.034302 85.0 158.574799 62.0 161.045105 127.0 163.060806 80.0 173.005402 58.0 179.055496 111.0 190.255905 67.0 215.571198 999.0 215.584503 346.0 215.591095 52.0 229.806396 62.0 320.664886 64.0 325.114807 73.0 487.166595 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342967 PEPMASS=309.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutamine (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060120:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342967 SCANS=21428 109.040802 27.0 127.0513 127.0 128.035294 34.0 131.476395 11.0 131.485901 15.0 145.061798 999.0 163.039902 142.0 265.119202 15.0 291.098297 406.0 292.082306 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342968 PEPMASS=179.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 41.9744 Da; putative annotation: N/A; putative formula: CH-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060132:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342968 SCANS=21429 50.344002 24.0 53.253502 25.0 54.058399 24.0 54.770199 22.0 55.919899 24.0 58.442001 39.0 58.445202 39.0 58.447601 23.0 58.450001 51.0 58.452099 37.0 58.456501 27.0 58.459301 29.0 61.034599 22.0 63.2789 23.0 66.203903 27.0 66.984596 23.0 68.3974 27.0 71.244499 22.0 74.024803 437.0 75.654099 22.0 87.406097 23.0 111.751503 22.0 114.835503 22.0 121.029404 999.0 123.045197 184.0 124.0485 23.0 125.705101 24.0 131.464996 30.0 131.474396 27.0 131.485794 45.0 131.494705 60.0 131.504303 83.0 131.507706 84.0 131.512497 63.0 131.522507 59.0 131.530502 35.0 131.552704 23.0 131.564804 28.0 135.056305 363.0 136.059601 222.0 137.060699 222.0 137.071899 637.0 138.055496 24.0 142.000702 23.0 151.119202 23.0 163.039993 100.0 163.050797 28.0 164.035202 94.0 165.042892 711.0 166.046494 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342969 PEPMASS=236.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 43.0623 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P64:scan:20814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342969 SCANS=21430 177.093201 999.0 178.088394 538.0 178.183899 423.0 192.116501 826.0 192.116501 913.0 192.436005 96.0 193.042694 269.0 193.798492 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342970 PEPMASS=581.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 402.0934 Da; putative annotation: N/A; putative formula: C25H22O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200510_neg_2:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342970 SCANS=21431 78.917397 171.0 80.915497 69.0 83.012703 76.0 85.028198 72.0 87.007401 41.0 88.039001 69.0 89.023003 243.0 92.926498 549.0 92.931503 44.0 94.9235 316.0 95.012398 47.0 96.958603 999.0 97.028099 158.0 98.954399 52.0 99.007698 41.0 101.022903 548.0 110.9748 132.0 113.022903 414.0 115.039001 44.0 119.033798 115.0 125.023399 109.0 126.903801 82.0 127.050499 78.0 128.033798 157.0 131.033707 68.0 137.071701 35.0 143.033798 216.0 154.0616 104.0 161.044403 702.0 161.057007 56.0 179.055206 268.0 186.125 45.0 187.108002 34.0 203.055206 170.0 221.065994 391.0 225.052902 54.0 238.853394 42.0 238.891098 154.0 263.077087 208.0 291.759796 35.0 323.099487 76.0 341.112915 35.0 355.162109 57.0 383.119202 155.0 425.130402 191.0 492.565186 38.0 537.278076 60.0 551.295288 38.0 581.150818 46.0 581.285889 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342971 PEPMASS=196.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 70.0167 Da; putative annotation: N/A; putative formula: C2H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1D:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342971 SCANS=21432 56.215 190.0 62.9114 200.0 82.040497 371.0 110.035301 401.0 110.6343 194.0 111.019402 650.0 112.955902 213.0 113.445297 213.0 120.7603 214.0 126.030098 921.0 153.041 365.0 154.025604 999.0 169.065002 233.0 173.455002 693.0 173.464706 999.0 188.481995 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342972 PEPMASS=293.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342972 SCANS=21433 55.018101 37.0 57.033798 37.0 59.013199 241.0 69.033997 53.0 71.013298 350.0 72.992599 170.0 73.028999 153.0 75.008301 424.0 81.034103 33.0 83.013397 70.0 85.029198 255.0 87.008499 332.0 89.024002 88.0 97.029198 144.0 99.008698 98.0 99.044899 54.0 101.0242 141.0 103.003502 151.0 109.029701 90.0 111.008698 102.0 113.024696 71.0 114.936401 231.0 115.003799 253.0 115.040199 43.0 117.019501 38.0 119.035103 97.0 125.024696 74.0 127.040199 107.0 129.019302 119.0 131.034805 86.0 135.029999 827.0 135.040405 36.0 141.019302 100.0 142.998993 37.0 143.035004 34.0 145.014297 222.0 147.030106 94.0 153.019302 94.0 157.014297 45.0 159.029999 35.0 163.024704 82.0 169.050705 51.0 171.029907 54.0 173.009201 44.0 175.024796 750.0 203.869202 198.0 275.040314 44.0 292.801605 37.0 293.051605 999.0 293.084503 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342973 PEPMASS=344.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 135.0529 Da; putative annotation: N/A; putative formula: C4H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342973 SCANS=21434 43.017399 118.0 44.0214 118.0 44.995602 236.0 59.013302 811.0 60.014999 236.0 61.014301 354.0 62.020599 236.0 71.010696 999.0 71.456703 101.0 72.018501 118.0 73.027397 471.0 73.165604 101.0 74.026398 118.0 76.036201 118.0 81.030998 118.0 82.032204 101.0 83.012703 118.0 84.017097 118.0 85.029999 118.0 87.007301 118.0 89.023201 354.0 90.024498 236.0 91.029999 236.0 97.025398 471.0 98.034401 236.0 99.028999 118.0 100.037102 236.0 100.715797 101.0 101.020699 354.0 102.0289 236.0 103.029297 118.0 104.030296 236.0 113.029503 118.0 115.029999 118.0 116.026901 118.0 126.028 118.0 132.039597 118.0 133.036301 101.0 134.043198 236.0 143.030594 236.0 144.037506 101.0 145.032593 101.0 146.043106 101.0 161.053497 118.0 162.044907 118.0 194.158905 101.0 222.527603 101.0 224.085907 118.0 283.258392 118.0 284.273987 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342974 PEPMASS=313.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 116.0078 Da; putative annotation: N/A; putative formula: N6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342974 SCANS=21435 115.006798 23.0 121.028801 87.0 138.031906 23.0 153.055206 283.0 154.054901 34.0 182.021698 46.0 197.044907 999.0 198.047897 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342975 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 262.121 Da; putative annotation: N/A; putative formula: C8H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342975 SCANS=21436 55.017899 295.0 57.033298 758.0 59.0126 999.0 71.049599 279.0 72.992104 414.0 73.028099 957.0 78.918297 313.0 83.049004 314.0 85.028 401.0 87.007698 343.0 87.043503 246.0 97.063904 208.0 99.043198 319.0 109.064598 234.0 113.022499 233.0 113.059799 331.0 115.037697 239.0 121.064301 330.0 137.060394 215.0 147.082306 224.0 165.090698 235.0 181.082794 279.0 231.178101 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342976 PEPMASS=877.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 520.1634 Da; putative annotation: N/A; putative formula: C25H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F11_682:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342976 SCANS=21437 52.942101 74.0 59.012798 355.0 71.012901 141.0 74.489899 88.0 75.007896 431.0 77.838799 72.0 80.0905 74.0 83.931801 74.0 85.029602 95.0 89.024002 182.0 91.8918 143.0 101.024399 105.0 113.024498 106.0 128.192398 88.0 199.308395 78.0 215.356903 89.0 345.141205 92.0 357.104797 117.0 365.602112 85.0 519.156982 999.0 601.452881 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342977 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Benzenetriol (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:147295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342977 SCANS=21438 57.034302 999.0 57.301102 12.0 59.038601 14.0 65.002899 693.0 65.377701 16.0 66.006203 41.0 81.0345 256.0 81.530899 11.0 81.848999 10.0 82.037003 45.0 83.014 112.0 84.016502 17.0 99.0457 30.0 100.048103 15.0 123.0448 63.0 125.0242 273.0 125.5644 11.0 126.0298 23.0 126.880302 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342978 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_1:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342978 SCANS=21439 57.0336 226.0 59.012798 471.0 71.013 245.0 72.992203 343.0 73.028397 434.0 83.012802 172.0 83.049202 146.0 85.028297 522.0 87.007698 354.0 87.044197 164.0 92.184799 148.0 95.049202 173.0 97.028603 273.0 99.0439 440.0 101.0233 199.0 109.064499 176.0 111.043999 321.0 113.023399 219.0 115.039001 149.0 121.064697 218.0 123.043999 407.0 125.024002 185.0 125.059799 371.0 127.039299 187.0 135.080795 153.0 136.039398 309.0 137.023895 562.0 137.059799 475.0 139.039505 292.0 139.075897 162.0 149.060196 353.0 151.038605 157.0 151.076004 253.0 153.055298 153.0 155.070602 158.0 163.075607 155.0 165.091293 145.0 167.071304 166.0 175.0755 222.0 177.091705 204.0 179.070801 200.0 193.050995 183.0 193.086197 232.0 193.123001 145.0 219.101196 212.0 219.932205 273.0 281.102386 191.0 299.071991 607.0 299.113586 999.0 299.151489 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342979 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 116.0224 Da; putative annotation: N/A; putative formula: C3H4N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:8751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342979 SCANS=21440 115.005302 160.0 117.0728 14.0 125.875 22.0 126.880997 37.0 141.865707 16.0 158.845505 25.0 166.862701 68.0 170.058197 53.0 171.067993 563.0 184.077606 41.0 185.079498 137.0 186.091293 999.0 201.8367 37.0 209.865402 38.0 212.1082 19.0 212.871506 48.0 214.118393 166.0 214.135101 19.0 229.869507 50.0 256.939911 31.0 258.050812 21.0 258.108093 200.0 265.851105 96.0 302.098999 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342980 PEPMASS=914.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 655.4752 Da; putative annotation: N/A; putative formula: C47H61NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342980 SCANS=21441 78.958504 999.0 80.962898 18.0 92.078003 40.0 96.969299 205.0 115.043297 10.0 145.419495 10.0 152.996002 278.0 153.999695 13.0 155.000107 10.0 176.011002 11.0 223.001602 113.0 224.005997 18.0 241.011993 613.0 242.015701 123.0 243.016403 75.0 259.023987 50.0 260.026398 15.0 283.264313 593.0 284.268097 368.0 284.297791 19.0 285.27121 116.0 286.263214 20.0 297.039612 52.0 298.042603 18.0 315.050201 16.0 329.248596 285.0 330.251892 257.0 331.255188 75.0 339.287201 13.0 419.257202 113.0 420.258514 74.0 421.264496 52.0 465.244812 14.0 581.314697 49.0 582.317017 82.0 583.315613 43.0 600.327881 16.0 620.61261 13.0 628.303223 14.0 635.326416 15.0 912.572021 460.0 913.573425 834.0 914.574402 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342981 PEPMASS=206.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose (delta mass: 27.9178 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_A_2_NEG_C18:scan:15538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342981 SCANS=21442 51.914398 46.0 55.446999 52.0 59.013599 438.0 68.201797 46.0 71.014 66.0 73.029297 999.0 85.029297 62.0 87.008904 47.0 89.0243 76.0 89.946503 49.0 95.8871 42.0 118.8946 46.0 118.992798 103.0 133.051407 73.0 161.0457 250.0 162.982803 164.0 168.085007 49.0 183.186005 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342982 PEPMASS=667.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 490.3307 Da; putative annotation: N/A; putative formula: C30H42N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342982 SCANS=21443 57.033699 185.0 59.0126 241.0 69.0336 209.0 71.012703 319.0 71.049202 74.0 72.992104 373.0 73.028603 191.0 75.007797 115.0 83.013199 110.0 83.049301 83.0 85.028503 498.0 87.007698 254.0 87.044098 150.0 89.023598 86.0 95.013 152.0 97.028702 217.0 97.065201 86.0 99.007698 804.0 99.044296 84.0 101.023399 143.0 109.064796 68.0 111.044296 103.0 112.984901 126.0 113.023399 484.0 119.049599 118.0 123.0084 88.0 123.0438 85.0 125.096703 66.0 137.023895 89.0 137.095505 65.0 141.018402 999.0 142.022095 69.0 149.096695 79.0 151.039703 68.0 159.029205 122.0 163.039505 154.0 249.150696 76.0 263.131897 85.0 275.131714 65.0 275.165405 94.0 277.182587 66.0 289.145691 87.0 291.160614 155.0 303.274811 101.0 321.207611 115.0 331.191711 133.0 489.321198 641.0 490.324799 259.0 631.359985 76.0 667.40918 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342983 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 190.1363 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_070:scan:3635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342983 SCANS=21444 50.081799 201.0 57.033401 797.0 59.012798 999.0 71.013603 213.0 71.0495 287.0 72.991997 313.0 73.028198 454.0 80.963097 180.0 83.049004 321.0 83.707603 225.0 85.028397 285.0 87.007301 690.0 95.049103 198.0 96.958504 321.0 97.028198 237.0 109.064796 216.0 111.043198 209.0 116.926102 165.0 126.903503 455.0 137.094803 310.0 139.075607 205.0 151.0784 183.0 151.110001 197.0 155.069199 213.0 163.109604 223.0 167.069305 200.0 191.142899 220.0 193.118301 167.0 207.136093 214.0 261.184601 305.0 323.179993 254.0 367.17041 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342984 PEPMASS=391.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 197.1413 Da; putative annotation: N/A; putative formula: C11H19NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342984 SCANS=21445 56.883499 31.0 59.013 557.0 61.036201 35.0 69.6092 36.0 71.0131 337.0 84.263702 34.0 85.0289 193.0 89.024002 156.0 97.969299 39.0 101.024101 110.0 109.029602 43.0 110.265602 43.0 114.056602 36.0 140.071899 67.0 151.210602 42.0 171.138794 528.0 184.169998 533.0 194.103195 277.0 270.206604 106.0 330.228699 67.0 348.239197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342985 PEPMASS=302.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutamine (delta mass: 157.0519 Da; putative annotation: N/A; putative formula: C4H8N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:086_p13_60min_VM_UR_Claudia_r1_DDA_NEG:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342985 SCANS=21446 76.9645 14.0 85.3246 12.0 85.332497 29.0 85.346703 14.0 88.847801 11.0 91.750397 15.0 91.756203 17.0 91.780899 34.0 91.7948 18.0 91.806198 18.0 91.812103 15.0 91.828598 24.0 91.845299 18.0 91.861603 14.0 91.871498 12.0 91.886497 15.0 91.898697 13.0 91.9123 11.0 91.937401 12.0 109.040703 28.0 120.257103 23.0 127.051201 124.0 128.035507 52.0 128.179504 22.0 128.190903 13.0 128.221497 18.0 128.253906 12.0 143.115494 23.0 145.061707 999.0 156.045197 207.0 191.456604 17.0 191.473099 18.0 191.511505 14.0 191.5354 17.0 191.590103 21.0 191.631805 20.0 191.664093 17.0 191.711304 16.0 191.742203 14.0 191.815002 13.0 191.877808 28.0 199.909103 12.0 200.810303 24.0 207.846802 11.0 239.681 17.0 258.125092 35.0 263.051697 12.0 263.066895 12.0 283.852112 46.0 284.103302 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342986 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 108.058 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_1:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342986 SCANS=21447 57.033501 378.0 59.012699 665.0 62.7206 183.0 67.058197 185.0 71.012802 571.0 72.991997 350.0 73.028503 448.0 80.964104 418.0 83.049103 262.0 85.028397 686.0 87.007797 933.0 87.044296 326.0 95.049301 292.0 99.044197 370.0 109.028603 255.0 109.064903 234.0 111.043999 329.0 113.0233 273.0 120.608597 213.0 125.0597 388.0 137.059998 335.0 139.075394 413.0 143.483002 194.0 151.075607 357.0 176.046204 192.0 197.081696 433.0 228.888397 186.0 243.109299 331.0 243.150894 269.0 269.085205 200.0 287.062714 737.0 287.106293 999.0 287.152313 324.0 287.187103 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342987 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 172.1258 Da; putative annotation: N/A; putative formula: C13H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342987 SCANS=21448 57.034199 576.0 59.0135 999.0 68.439003 154.0 71.013802 149.0 72.992996 373.0 73.029297 355.0 79.957298 189.0 80.916702 273.0 85.029602 366.0 87.008904 351.0 95.0494 191.0 96.960098 252.0 97.029701 219.0 97.065804 232.0 99.044998 321.0 104.062798 169.0 111.044899 283.0 111.082199 203.0 123.0812 174.0 124.269798 153.0 126.905296 149.0 128.162598 154.0 137.060196 185.0 137.097397 197.0 146.453598 256.0 146.475204 264.0 146.485596 323.0 149.097794 162.0 175.1129 216.0 189.128098 202.0 209.752502 170.0 219.132706 148.0 258.522797 183.0 259.170898 331.0 272.702606 175.0 277.180115 295.0 321.169586 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342988 PEPMASS=525.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 323.1832 Da; putative annotation: N/A; putative formula: C18H30NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342988 SCANS=21449 71.013802 61.0 73.029503 27.0 74.047699 17.0 80.7714 16.0 83.050201 48.0 85.029503 58.0 85.846397 22.0 89.024399 57.0 89.3741 16.0 101.024399 97.0 109.029297 28.0 109.306801 18.0 109.566704 17.0 112.985703 298.0 113.024399 42.0 119.034897 31.0 121.029602 249.0 122.037697 18.0 123.045303 79.0 135.045197 39.0 137.024307 100.0 147.899994 22.0 147.909195 35.0 147.918304 65.0 147.927094 34.0 147.936905 35.0 155.035202 59.0 161.0457 66.0 165.019394 31.0 171.082199 18.0 173.499802 25.0 179.034698 17.0 179.056305 57.0 187.076401 24.0 193.087708 17.0 201.675095 16.0 202.078796 855.0 202.095993 56.0 202.101196 85.0 203.070496 20.0 220.809692 18.0 290.91571 17.0 318.21579 20.0 322.798187 18.0 405.11969 34.0 481.123413 25.0 481.223907 32.0 481.235504 30.0 481.280914 999.0 485.348389 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342989 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 182.1101 Da; putative annotation: N/A; putative formula: C14H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_078:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342989 SCANS=21450 57.034199 780.0 59.0079 155.0 59.013699 999.0 69.034599 191.0 71.013496 262.0 71.050201 218.0 72.992996 504.0 73.029297 485.0 80.965401 185.0 83.050201 369.0 85.029503 274.0 87.0084 393.0 87.043999 222.0 96.9599 187.0 97.065201 250.0 99.008797 263.0 99.044899 304.0 109.066498 243.0 111.0457 278.0 116.929001 184.0 121.065697 306.0 123.081703 288.0 125.060402 230.0 133.067001 172.0 135.082199 247.0 139.078094 217.0 149.096802 220.0 151.076508 186.0 153.091507 186.0 177.093094 277.0 199.117096 202.0 243.177704 208.0 245.156296 178.0 269.190002 317.0 287.208313 227.0 331.202209 190.0 335.959015 171.0 352.07019 208.0 375.202789 204.0 419.200714 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342990 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 120.0209 Da; putative annotation: Salicylic acid; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342990 SCANS=21451 59.012299 271.0 71.012398 176.0 75.115799 92.0 75.680901 79.0 87.113098 111.0 89.022797 263.0 93.032997 286.0 96.1483 87.0 101.022903 137.0 113.023003 193.0 116.070099 138.0 121.377296 117.0 135.043304 98.0 137.023102 999.0 147.133408 91.0 179.033798 377.0 183.113297 222.0 189.040894 102.0 227.103302 155.0 280.860687 282.0 298.870514 161.0 299.0784 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342991 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 179.0583 Da; putative annotation: Levodopa - 30.0 eV; putative formula: C9H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_G:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342991 SCANS=21452 59.012299 16.0 71.872704 85.0 76.442398 16.0 78.847702 14.0 82.112396 17.0 95.514702 15.0 119.015503 30.0 134.059906 439.0 135.063095 281.0 164.894608 27.0 178.050095 999.0 178.065704 40.0 179.053696 928.0 180.055603 234.0 195.0802 32.0 223.647995 20.0 250.663498 18.0 266.629303 18.0 276.486389 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342992 PEPMASS=809.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 648.2135 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:5525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342992 SCANS=21453 71.011703 133.0 71.012299 422.0 71.012802 745.0 71.013397 999.0 71.014 803.0 71.014503 471.0 71.015099 154.0 83.012604 102.0 83.013298 205.0 83.014 183.0 85.027603 98.0 85.028297 197.0 85.029099 295.0 85.0298 275.0 85.030602 171.0 87.008202 101.0 87.009003 104.0 89.023003 186.0 89.023804 290.0 89.024597 282.0 89.025398 172.0 101.022499 265.0 101.023499 447.0 101.024498 526.0 101.025398 372.0 101.026398 200.0 113.0214 114.0 113.022499 248.0 113.023697 387.0 113.024803 366.0 113.026001 225.0 143.033707 102.0 143.035294 104.0 161.041306 215.0 161.043304 372.0 161.045197 478.0 161.047104 368.0 161.049103 212.0 179.052002 170.0 179.054306 300.0 179.056503 385.0 179.058807 288.0 179.061096 158.0 221.060501 171.0 221.063705 293.0 221.066803 367.0 221.069901 268.0 221.072998 145.0 739.487427 122.0 739.50647 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342993 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 264.1216 Da; putative annotation: N/A; putative formula: C12H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_posneg:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342993 SCANS=21454 58.005402 129.0 58.0056 144.0 59.013199 208.0 59.013401 260.0 59.013599 190.0 71.012703 134.0 71.013 340.0 71.013298 569.0 71.013603 713.0 71.013901 532.0 71.014198 297.0 72.9925 177.0 72.992798 263.0 72.993103 247.0 72.993401 151.0 85.028702 165.0 85.029099 296.0 85.029404 411.0 85.0298 348.0 85.030197 207.0 89.023804 219.0 89.0242 354.0 89.024597 403.0 89.025002 279.0 89.025398 145.0 101.023499 152.0 101.024002 254.0 101.024399 318.0 101.024902 238.0 101.025398 134.0 111.020103 128.0 119.034897 132.0 135.044403 163.0 135.045105 228.0 135.045807 198.0 179.034393 176.0 179.035599 179.0 191.053604 175.0 191.054901 318.0 191.056107 439.0 191.057404 366.0 191.058594 218.0 353.109192 154.0 353.112305 127.0 353.137512 259.0 353.140594 577.0 353.143707 929.0 353.146912 999.0 353.150085 673.0 353.153198 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342994 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342994 SCANS=21455 57.033501 156.0 59.012699 212.0 69.073303 17.0 71.012802 158.0 71.127998 16.0 72.992104 19.0 73.028503 30.0 73.709198 13.0 75.007698 61.0 79.593002 15.0 85.028503 426.0 87.002403 15.0 87.007698 65.0 87.043999 29.0 89.0233 184.0 90.932602 33.0 91.038597 22.0 91.930298 23.0 96.707901 16.0 99.007698 117.0 99.043999 46.0 101.023399 261.0 113.023399 71.0 115.039299 27.0 117.017998 29.0 120.995499 25.0 121.914299 15.0 129.018402 402.0 143.033997 78.0 147.0289 443.0 147.957108 20.0 160.673904 16.0 163.060303 17.0 173.928299 14.0 174.953796 20.0 180.645401 15.0 189.019897 86.0 233.957596 17.0 235.082108 999.0 235.109604 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342995 PEPMASS=337.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 156.0791 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342995 SCANS=21456 57.5149 72.0 59.012798 898.0 59.015301 67.0 61.987701 87.0 64.578903 86.0 71.012802 485.0 81.851402 79.0 87.007896 80.0 89.023399 755.0 94.0289 139.0 101.023598 355.0 113.023598 225.0 116.070801 141.0 119.033897 352.0 124.039497 115.0 127.050598 82.0 130.087097 127.0 135.199997 74.0 161.072205 124.0 163.039703 94.0 173.081497 552.0 197.129196 145.0 209.093094 122.0 221.465103 117.0 241.119507 393.0 293.116089 169.0 293.151794 152.0 337.099304 150.0 337.147614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342996 PEPMASS=559.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 56.0334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342996 SCANS=21457 57.033901 44.0 59.013302 451.0 71.0131 304.0 73.029198 227.0 75.0084 40.0 83.013496 57.0 83.050102 53.0 85.028999 214.0 87.008301 54.0 87.044502 87.0 89.0242 157.0 97.029404 36.0 99.0093 40.0 99.0448 46.0 101.024399 167.0 109.029503 127.0 109.0662 30.0 112.985901 152.0 113.024597 126.0 115.040001 40.0 122.037102 61.0 123.045898 100.0 125.060097 48.0 127.040001 33.0 151.040894 49.0 152.010498 33.0 153.020096 219.0 153.055893 220.0 165.057007 169.0 167.072495 40.0 175.099594 36.0 179.071304 33.0 181.051407 35.0 182.023605 39.0 197.044495 132.0 197.062805 31.0 217.108307 33.0 295.099487 32.0 311.094513 165.0 312.10141 305.0 327.124512 673.0 343.158386 50.0 346.144287 48.0 361.166504 721.0 396.336395 30.0 509.200409 38.0 511.716492 39.0 521.720825 31.0 523.216003 999.0 559.185486 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342997 PEPMASS=307.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 128.0282 Da; putative annotation: N/A; putative formula: C2H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:4603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342997 SCANS=21458 59.009998 333.0 61.988602 285.0 71.006203 666.0 73.027702 285.0 84.012398 285.0 85.007301 666.0 85.682404 285.0 101.023102 666.0 105.012703 333.0 111.006401 333.0 113.027802 333.0 114.053596 285.0 115.011703 666.0 117.011299 285.0 119.0159 285.0 120.9711 333.0 125.020302 333.0 126.902 333.0 127.004997 285.0 135.039398 333.0 137.054092 285.0 138.982498 285.0 141.009506 333.0 143.034393 333.0 145.022995 333.0 157.024094 999.0 162.484406 333.0 162.981003 666.0 165.533295 285.0 166.025497 285.0 169.028702 666.0 179.033798 666.0 181.045898 285.0 187.042007 666.0 190.054398 285.0 191.037903 285.0 191.946198 285.0 197.117004 285.0 217.046204 999.0 222.993607 285.0 225.021301 333.0 235.099304 285.0 243.133408 285.0 247.047607 333.0 262.101196 285.0 264.047913 285.0 283.262512 333.0 291.030792 285.0 307.096893 333.0 307.202789 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342998 PEPMASS=183.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 57.9946 Da; putative annotation: N/A; putative formula: C4H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342998 SCANS=21459 68.997498 599.0 88.423897 423.0 89.025597 999.0 89.046799 517.0 110.028999 505.0 123.012299 411.0 125.035599 635.0 137.018997 482.0 139.035797 776.0 139.064301 494.0 153.043396 364.0 163.048096 552.0 165.007797 564.0 183.034103 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017342999 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 118.1067 Da; putative annotation: N/A; putative formula: CH10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017342999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017342999 SCANS=21460 57.032799 15.0 59.012402 54.0 73.028 85.0 75.007004 15.0 78.957397 995.0 89.022697 355.0 96.967903 371.0 103.001701 17.0 103.0383 999.0 110.023003 143.0 111.018204 54.0 123.999397 15.0 125.045097 117.0 135.029495 244.0 138.977295 11.0 140.032501 20.0 150.977295 31.0 151.010803 22.0 151.023804 62.0 152.032806 29.0 153.028793 15.0 164.030106 12.0 165.014297 10.0 173.964294 11.0 174.014694 40.0 175.010895 51.0 183.025696 71.0 189.936401 14.0 192.024796 33.0 192.9888 20.0 200.053894 78.0 204.025803 13.0 205.930298 12.0 210.999298 647.0 212.002701 11.0 215.003098 237.0 220.975403 11.0 222.620804 10.0 243.060699 333.0 251.938293 10.0 257.086395 45.0 264.964111 13.0 265.02359 50.0 265.038208 52.0 305.932495 10.0 347.037598 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343000 PEPMASS=570.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 391.1383 Da; putative annotation: N/A; putative formula: C21H22N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343000 SCANS=21461 85.028397 767.0 87.0075 109.0 89.023102 456.0 91.581802 76.0 99.007401 148.0 101.023201 999.0 113.0233 625.0 119.033699 132.0 121.028397 191.0 125.0233 308.0 127.0 998.0 131.0336 153.0 134.036804 88.0 137.023697 93.0 143.033905 148.0 145.028107 167.0 149.044403 82.0 152.994995 834.0 155.106598 439.0 161.044403 435.0 163.038895 138.0 167.0327 114.0 171.101501 135.0 178.023804 117.0 179.055206 117.0 193.122299 99.0 199.096802 404.0 211.133499 167.0 222.993698 105.0 225.149902 113.0 241.012299 277.0 253.049896 171.0 253.181 189.0 255.231995 321.0 269.044495 109.0 297.076996 160.0 299.024902 99.0 303.448395 77.0 315.047302 150.0 327.019104 118.0 341.232513 355.0 387.166107 123.0 417.256409 81.0 496.323486 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343001 PEPMASS=565.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 374.0984 Da; putative annotation: N/A; putative formula: C16H18N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343001 SCANS=21462 57.032902 45.0 85.029099 796.0 111.006401 125.0 114.054298 21.0 129.019302 518.0 134.0345 114.0 147.028198 382.0 149.064301 96.0 153.055405 244.0 167.033005 102.0 173.006104 130.0 173.018494 52.0 175.048004 156.0 182.017807 80.0 187.1073 121.0 191.013397 54.0 191.022705 259.0 193.0504 315.0 197.043106 484.0 209.035599 114.0 235.059097 91.0 265.072388 64.0 327.063995 107.0 367.066498 321.0 371.049805 379.0 371.068909 398.0 385.067688 116.0 389.070892 214.0 415.084991 120.0 565.119019 999.0 565.164429 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343002 PEPMASS=451.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 82.0334 Da; putative annotation: N/A; putative formula: C5H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343002 SCANS=21463 57.033501 202.0 59.012798 999.0 69.0336 242.0 71.012802 531.0 72.992104 916.0 73.028503 315.0 75.007599 354.0 80.964104 265.0 83.049202 216.0 85.028503 486.0 86.023697 282.0 87.007698 747.0 96.959198 821.0 97.028503 350.0 99.007698 282.0 99.044098 317.0 100.039398 445.0 101.023499 399.0 103.919197 273.0 111.008102 275.0 111.044296 359.0 112.039398 361.0 112.984596 280.0 113.023399 547.0 115.038902 300.0 115.919899 273.0 116.927696 643.0 121.064697 222.0 123.044098 312.0 124.0392 256.0 125.023598 189.0 127.0392 234.0 128.034302 219.0 129.018295 369.0 137.059799 185.0 139.039093 266.0 147.080597 206.0 154.050201 222.0 159.080505 183.0 173.096603 253.0 187.113098 200.0 189.091705 298.0 209.800293 289.0 217.1241 248.0 233.118103 241.0 241.123703 204.0 365.086212 184.0 365.124603 328.0 409.117004 428.0 435.099701 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343003 PEPMASS=456.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 278.029 Da; putative annotation: N/A; putative formula: C11H18S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:3125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343003 SCANS=21464 79.9552 50.0 79.955902 146.0 79.956596 252.0 79.957298 324.0 79.957901 246.0 79.958603 139.0 79.959297 38.0 80.964699 43.0 80.965401 46.0 107.036003 59.0 107.037003 92.0 107.038101 90.0 107.039101 54.0 108.044998 38.0 134.057297 103.0 134.058701 244.0 134.060196 397.0 134.061707 444.0 134.063095 306.0 134.064606 161.0 134.066101 43.0 150.053497 85.0 150.055206 138.0 150.0569 141.0 150.058701 89.0 150.060394 40.0 160.038605 63.0 160.040497 85.0 160.042404 67.0 163.023193 41.0 163.025208 82.0 163.027206 118.0 163.029099 93.0 163.031097 51.0 178.042404 39.0 178.044693 152.0 178.046906 389.0 178.049194 646.0 178.051407 758.0 178.053696 540.0 178.055893 294.0 178.058197 88.0 257.992493 39.0 257.996399 170.0 258.000397 480.0 258.004303 811.0 258.008209 999.0 258.012085 741.0 258.016113 420.0 258.019989 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343004 PEPMASS=1047.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 518.1333 Da; putative annotation: N/A; putative formula: C20H22N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_BG10_01_3288:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343004 SCANS=21465 93.0354 112.0 100.202599 50.0 101.473099 92.0 111.046997 88.0 119.025101 33.0 134.034897 80.0 137.028397 67.0 149.059601 51.0 154.164505 25.0 155.035294 87.0 160.008896 53.0 161.013397 48.0 161.042404 77.0 162.022705 43.0 167.035706 87.0 173.046997 999.0 174.870407 44.0 178.019302 62.0 179.033203 452.0 191.054703 130.0 193.050003 157.0 193.949295 82.0 199.098907 88.0 201.017502 125.0 243.033096 55.0 259.575989 50.0 290.092102 40.0 308.074799 22.0 310.136414 45.0 335.091888 75.0 353.088501 84.0 354.091705 22.0 367.112701 125.0 368.073608 20.0 368.113586 38.0 515.139282 78.0 529.133606 226.0 551.112122 36.0 1045.259521 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343005 PEPMASS=269.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 44.1606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Mayo024_pool_L_199_NEG_21Mar17_Lola-WCSH7906:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343005 SCANS=21466 89.003403 103.0 113.160896 43.0 123.212097 50.0 135.281494 130.0 139.130905 48.0 153.168106 47.0 165.244598 55.0 167.042801 122.0 181.165405 99.0 193.243393 51.0 209.233002 95.0 213.134796 156.0 225.078995 999.0 233.2603 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343006 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 22.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:8984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343006 SCANS=21467 56.0145 12.0 59.014301 16.0 68.995903 24.0 77.039597 611.0 78.0429 54.0 80.024498 33.0 93.034401 50.0 102.034897 33.0 108.020401 145.0 108.0439 26.0 109.023598 11.0 116.050697 25.0 120.0467 12.0 121.029404 30.0 124.014397 15.0 128.998398 40.0 132.045807 201.0 133.050598 31.0 133.635803 40.0 134.061401 999.0 135.065704 356.0 136.012894 11.0 136.044205 19.0 136.067093 33.0 136.227707 11.0 137.065903 11.0 139.113098 48.0 146.025497 10.0 146.990005 13.0 147.047302 21.0 148.041199 135.0 149.049393 10.0 152.035294 26.0 155.106293 55.0 157.124496 11.0 160.039795 60.0 160.8414 75.0 161.042999 19.0 162.839005 55.0 164.036102 20.0 164.056198 11.0 164.834106 20.0 165.042603 575.0 166.043701 82.0 166.995895 15.0 167.022202 30.0 171.066101 14.0 173.082794 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343007 PEPMASS=540.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 347.0558 Da; putative annotation: N/A; putative formula: C16H14NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_17NEG:scan:4628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343007 SCANS=21468 54.066502 11.0 59.7813 12.0 61.730099 12.0 63.792999 11.0 68.998001 25.0 71.013802 65.0 72.993103 80.0 73.029404 18.0 75.008797 168.0 83.013702 28.0 85.029503 116.0 87.008598 40.0 89.024498 21.0 94.6819 13.0 95.013702 34.0 99.008698 75.0 101.024498 69.0 103.0037 33.0 111.008904 61.0 113.024498 217.0 115.003601 17.0 128.630402 12.0 131.034897 48.0 133.014297 17.0 139.003693 31.0 143.035202 121.0 157.014206 19.0 157.051102 13.0 163.024704 20.0 175.024994 20.0 185.0457 28.0 193.035797 278.0 200.811005 12.0 228.022293 19.0 230.038406 15.0 232.054001 387.0 258.03299 26.0 260.048615 16.0 273.019989 35.0 274.028992 21.0 288.044006 61.0 290.060089 51.0 318.053894 12.0 346.049988 18.0 387.044312 13.0 388.059296 24.0 406.07019 36.0 414.680298 13.0 496.102997 999.0 540.092773 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343008 PEPMASS=333.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 140.1204 Da; putative annotation: N/A; putative formula: C9H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343008 SCANS=21469 56.2342 169.0 59.012299 455.0 59.144402 178.0 66.126404 177.0 66.977303 197.0 69.115997 176.0 71.012299 497.0 72.991699 274.0 74.583603 183.0 75.007301 999.0 75.446999 219.0 85.027802 744.0 95.801498 259.0 113.023201 503.0 118.807899 210.0 139.111496 225.0 149.244293 215.0 161.440796 246.0 169.284805 226.0 205.082397 300.0 218.919006 224.0 333.155212 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343009 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 114.0684 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343009 SCANS=21470 51.247799 52.0 51.807899 56.0 57.033199 149.0 59.012501 373.0 60.646801 57.0 61.572701 48.0 67.372101 67.0 67.3946 56.0 71.012497 610.0 71.812897 64.0 72.991798 166.0 73.028 80.0 75.007401 999.0 85.028198 725.0 85.064201 84.0 87.007401 269.0 89.023003 79.0 99.007301 138.0 104.128502 53.0 112.4907 59.0 113.023201 581.0 113.059898 75.0 129.018005 72.0 131.070206 618.0 134.323196 69.0 225.075104 96.0 247.082596 85.0 307.10379 990.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343010 PEPMASS=359.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 134.0617 Da; putative annotation: N/A; putative formula: C4H11N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D006d0:scan:3933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343010 SCANS=21471 58.252998 113.0 63.872799 108.0 65.013 204.0 66.008301 339.0 68.821098 107.0 89.629097 125.0 90.007797 124.0 91.028999 130.0 106.040001 999.0 106.046204 181.0 107.035301 439.0 133.051193 201.0 186.078705 229.0 251.106796 220.0 252.101105 662.0 266.116302 196.0 279.405792 139.0 290.120789 135.0 305.304291 138.0 352.141907 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343011 PEPMASS=393.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.0276 Da; putative annotation: N/A; putative formula: C13H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343011 SCANS=21472 36.966099 666.0 59.014801 999.0 61.111301 285.0 68.998199 285.0 71.0112 333.0 73.030403 285.0 89.026497 333.0 101.018501 333.0 113.019798 285.0 119.035202 666.0 131.020203 285.0 134.989395 285.0 136.044693 285.0 151.003998 285.0 153.057404 285.0 159.031296 285.0 174.968903 285.0 177.045898 285.0 178.059006 285.0 179.059906 333.0 213.024597 285.0 216.031906 285.0 225.068695 285.0 247.057007 285.0 287.195312 285.0 297.096497 285.0 303.8909 285.0 375.079407 285.0 392.124786 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343012 PEPMASS=523.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 362.1 Da; putative annotation: N/A; putative formula: C13H23N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343012 SCANS=21473 58.125702 51.0 59.012501 163.0 69.665398 54.0 71.012398 234.0 75.889397 57.0 85.028198 140.0 85.114601 53.0 87.007401 120.0 89.023003 147.0 93.503304 57.0 95.012299 103.0 101.023102 461.0 113.023102 999.0 118.8293 55.0 124.005997 108.0 125.023804 57.0 131.033203 75.0 135.179504 54.0 138.323807 61.0 143.033997 179.0 143.919907 55.0 152.035004 160.0 161.0448 278.0 163.060501 136.0 233.0672 87.0 307.104095 91.0 343.025085 85.0 356.062286 66.0 384.843811 71.0 397.135712 144.0 487.164215 339.0 523.144226 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343013 PEPMASS=439.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 242.0899 Da; putative annotation: N/A; putative formula: C10H14N2O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343013 SCANS=21474 121.029503 59.0 138.032303 12.0 153.055801 123.0 182.022095 79.0 197.045502 999.0 241.083206 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343014 PEPMASS=317.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 156.0419 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RZM_BESC-388-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run406:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343014 SCANS=21475 51.1021 100.0 56.102901 93.0 69.583702 108.0 71.013199 509.0 72.7649 111.0 80.106102 126.0 83.049896 262.0 83.602303 104.0 85.029198 260.0 89.023903 169.0 91.054703 128.0 92.443604 112.0 95.050201 232.0 100.458397 111.0 101.0243 977.0 103.174103 115.0 107.050003 286.0 108.544098 104.0 109.029503 704.0 111.044998 999.0 113.024399 852.0 114.792603 111.0 127.358101 129.0 129.370102 110.0 135.045105 483.0 143.035095 155.0 143.996307 107.0 155.034897 526.0 161.045197 188.0 165.055695 473.0 165.793396 137.0 179.035004 373.0 195.065994 113.0 197.045197 574.0 212.9151 134.0 215.887695 129.0 224.718597 113.0 227.055206 199.0 232.471802 116.0 246.779099 114.0 247.944397 117.0 294.762512 116.0 317.087891 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343015 PEPMASS=669.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 328.2076 Da; putative annotation: N/A; putative formula: C21H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343015 SCANS=21476 59.0144 321.0 66.113998 113.0 71.014503 258.0 73.5513 109.0 78.402901 154.0 84.756104 114.0 87.293098 129.0 89.025101 261.0 101.025101 266.0 113.0261 164.0 327.200287 178.0 343.197205 232.0 344.200287 535.0 345.208099 903.0 489.251892 367.0 507.263214 425.0 625.254272 174.0 669.41333 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343016 PEPMASS=254.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 101.9953 Da; putative annotation: N/A; putative formula: C3H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_14b_NEG:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343016 SCANS=21477 59.0131 11.0 63.043598 11.0 73.028503 61.0 79.956299 38.0 80.049599 46.0 80.964302 33.0 96.959 68.0 106.065201 196.0 122.0597 20.0 124.0392 78.0 126.128197 11.0 129.400803 11.0 134.060196 999.0 134.069397 17.0 140.520096 11.0 150.055496 24.0 158.675293 14.0 166.085907 21.0 166.131897 19.0 174.027893 11.0 178.032196 25.0 178.0504 919.0 178.063507 16.0 178.068695 15.0 194.980804 11.0 209.027405 76.0 210.056503 15.0 210.076508 116.0 210.1203 27.0 217.849899 14.0 225.139999 18.0 254.0672 80.0 254.105392 37.0 254.147293 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343017 PEPMASS=888.636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 709.5795 Da; putative annotation: N/A; putative formula: C49H75NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:4856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343017 SCANS=21478 85.028297 111.0 89.023499 999.0 94.170998 82.0 95.012604 94.0 97.028603 108.0 99.007401 116.0 101.023598 942.0 101.896103 85.0 102.548203 95.0 113.023697 904.0 119.033897 373.0 131.033905 165.0 143.033905 196.0 161.045105 249.0 179.055298 140.0 196.894394 250.0 232.887802 90.0 281.250214 164.0 283.264008 348.0 305.023499 305.0 305.065613 163.0 308.2948 120.0 311.241913 101.0 427.102814 99.0 436.964386 108.0 479.821289 109.0 514.926086 101.0 564.533203 410.0 666.344482 129.0 714.897095 134.0 778.746826 110.0 875.574402 135.0 888.620422 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343018 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 101.9945 Da; putative annotation: N/A; putative formula: C3H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343018 SCANS=21479 52.764 72.0 55.0177 181.0 56.553902 72.0 56.590801 77.0 57.033401 148.0 59.012699 499.0 59.712502 84.0 60.722599 72.0 61.987202 405.0 63.057701 69.0 68.996902 136.0 71.012703 646.0 71.666496 72.0 72.991997 718.0 73.028397 228.0 73.069801 75.0 73.866501 81.0 75.007599 176.0 83.012604 228.0 85.028297 367.0 87.0075 999.0 87.7201 75.0 89.023201 238.0 89.990196 146.0 99.0075 276.0 101.023102 287.0 102.384499 78.0 103.002502 648.0 117.018097 272.0 129.018204 193.0 131.033798 86.0 151.848495 101.0 152.036102 70.0 154.654602 87.0 158.334396 73.0 159.997604 90.0 175.538406 76.0 191.018707 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343019 PEPMASS=603.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 410.2167 Da; putative annotation: N/A; putative formula: C19H30N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343019 SCANS=21480 59.0135 323.0 66.072502 59.0 68.063202 54.0 71.013901 144.0 72.993202 272.0 75.009003 609.0 79.957497 84.0 85.029701 224.0 86.908203 50.0 87.009201 323.0 88.525398 59.0 95.713997 64.0 96.961403 69.0 101.025299 98.0 113.025597 71.0 162.858902 70.0 185.960403 61.0 211.173203 60.0 276.997192 63.0 340.072113 64.0 427.220703 245.0 429.165588 73.0 515.296021 69.0 593.239319 71.0 603.25238 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343020 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040"" (delta mass: 35.9895 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P65:scan:25491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343020 SCANS=21481 161.049896 465.0 215.033295 620.0 245.352707 77.0 340.979889 612.0 341.100189 999.0 341.109009 573.0 342.992798 232.0 343.781891 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343021 PEPMASS=485.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.0312 Da; putative annotation: N/A; putative formula: C11H9N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:10579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343021 SCANS=21482 52.389 178.0 53.793598 161.0 56.512001 198.0 57.034401 200.0 59.013699 244.0 62.933399 198.0 62.952099 186.0 71.013702 388.0 72.9935 204.0 75.008499 521.0 75.167099 199.0 85.029297 475.0 85.554001 166.0 87.008598 580.0 113.0242 550.0 130.062897 208.0 138.485596 176.0 159.030197 353.0 161.375793 212.0 287.202515 999.0 392.985504 195.0 485.213898 782.0 485.291687 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343022 PEPMASS=1093.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 932.5127 Da; putative annotation: N/A; putative formula: C63H68N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343022 SCANS=21483 71.012199 926.0 72.991302 193.0 73.027901 331.0 75.007301 432.0 81.239899 183.0 85.027901 990.0 87.007004 325.0 87.539101 125.0 89.023003 326.0 95.012398 304.0 99.007103 786.0 101.022903 587.0 107.048599 810.0 112.314301 130.0 113.023003 523.0 115.038696 321.0 131.033707 381.0 142.031403 141.0 143.033295 250.0 151.038803 999.0 157.321594 132.0 186.472198 137.0 251.104095 137.0 390.745209 153.0 649.566528 176.0 695.192017 140.0 932.220703 229.0 941.513977 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343023 PEPMASS=161.914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 16.8731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_100_tech2-neg:scan:13864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343023 SCANS=21484 57.016102 69.0 75.295998 96.0 76.031502 79.0 100.080902 21.0 101.027 66.0 102.956299 248.0 103.931 119.0 116.023903 999.0 117.946404 81.0 133.063004 48.0 134.095596 33.0 143.100998 702.0 144.049698 182.0 145.045898 853.0 145.9104 62.0 161.172195 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343024 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343024 SCANS=21485 57.033699 158.0 59.012699 497.0 71.012901 181.0 72.992203 542.0 73.028603 672.0 75.007797 305.0 83.013 175.0 83.049103 126.0 85.028503 232.0 87.007797 277.0 95.049301 148.0 97.028801 231.0 99.0439 207.0 109.028702 148.0 109.065399 156.0 111.044197 337.0 113.023903 144.0 113.059799 177.0 121.065102 163.0 123.080299 154.0 125.0606 222.0 137.060104 260.0 137.096298 145.0 139.0755 155.0 149.059906 125.0 149.096695 167.0 151.075897 294.0 153.0914 155.0 165.055405 135.0 165.091599 215.0 167.070801 147.0 177.0914 514.0 179.106796 190.0 191.071396 175.0 191.107803 383.0 193.086197 223.0 203.071793 131.0 207.101898 180.0 209.118805 222.0 211.096405 138.0 218.823898 522.0 218.850204 316.0 221.081497 244.0 225.112503 134.0 253.108597 293.0 297.097504 244.0 297.134308 176.0 303.154205 151.0 329.121613 999.0 329.167114 680.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343025 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 96.0219 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343025 SCANS=21486 51.097801 125.0 51.293098 114.0 54.794102 134.0 56.975899 142.0 59.012402 817.0 59.714401 132.0 71.012398 537.0 72.894096 162.0 75.007202 240.0 75.750603 144.0 77.715202 143.0 79.1446 140.0 79.713203 143.0 85.028198 936.0 87.006897 333.0 89.022797 260.0 95.012604 250.0 95.227997 169.0 97.027802 999.0 99.007202 457.0 113.0233 861.0 117.018303 391.0 121.491699 171.0 145.721497 155.0 184.901001 169.0 204.980103 228.0 273.059296 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343026 PEPMASS=262.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 43.9098 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343026 SCANS=21487 51.735001 22.0 52.233898 26.0 53.399399 27.0 59.0135 49.0 65.2304 27.0 142.127197 30.0 148.017395 52.0 149.024597 35.0 159.044907 40.0 160.0522 38.0 174.031006 38.0 175.040695 55.0 175.076096 214.0 199.048294 29.0 218.985794 141.0 219.066406 999.0 219.100693 36.0 242.987701 44.0 262.5737 41.0 262.99469 56.0 263.093201 136.0 263.128387 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343027 PEPMASS=777.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 614.31 Da; putative annotation: N/A; putative formula: C35H50O5S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343027 SCANS=21488 59.0126 51.0 61.987099 32.0 67.756798 146.0 71.012497 145.0 73.028198 184.0 81.455399 28.0 83.012398 99.0 85.028198 45.0 86.235397 32.0 89.023003 49.0 97.005096 37.0 97.028503 152.0 101.023102 999.0 103.038902 83.0 112.984398 70.0 113.0233 61.0 115.038902 60.0 119.033401 31.0 143.033905 187.0 145.048798 34.0 161.044601 977.0 163.060196 277.0 205.071106 91.0 247.082397 346.0 265.093201 120.0 274.062012 31.0 325.113586 183.0 371.119293 48.0 401.795197 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343028 PEPMASS=770.613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 609.5672 Da; putative annotation: N/A; putative formula: C38H75NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_13:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343028 SCANS=21489 71.012299 725.0 83.703102 45.0 85.028099 109.0 86.059799 47.0 89.022797 784.0 101.022697 680.0 113.022598 367.0 119.033302 436.0 121.701202 48.0 143.033295 59.0 179.055099 90.0 181.176407 47.0 201.222504 53.0 280.263 76.0 281.284485 284.0 372.1297 52.0 488.268311 48.0 590.549072 959.0 602.221619 53.0 608.562317 463.0 770.614197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343029 PEPMASS=312.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoroindole (delta mass: 178.0536 Da; putative annotation: N/A; putative formula: C12H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343029 SCANS=21490 59.012798 51.0 61.987499 21.0 65.152901 15.0 74.023697 49.0 85.028503 14.0 87.008102 18.0 88.039299 54.0 89.023102 14.0 102.055199 28.0 114.018799 13.0 114.055099 999.0 116.070602 34.0 126.055099 21.0 130.086197 45.0 134.046295 492.0 136.075195 20.0 152.070801 28.0 154.013702 33.0 160.076096 28.0 164.070908 34.0 169.133804 22.0 179.082306 15.0 181.060806 18.0 190.087097 17.0 197.129395 126.0 201.786606 12.0 204.066406 29.0 208.062897 17.0 208.097 22.0 208.128693 27.0 209.093201 44.0 222.076904 38.0 222.731506 19.0 223.108994 28.0 224.093002 52.0 225.134399 20.0 226.137299 34.0 226.158295 28.0 249.098404 85.0 250.1082 17.0 266.090302 21.0 268.167694 47.0 268.2034 117.0 269.576508 14.0 294.097809 43.0 294.165405 18.0 295.129486 33.0 312.1091 136.0 312.155914 172.0 312.192413 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343030 PEPMASS=495.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 406.1591 Da; putative annotation: N/A; putative formula: C19H27N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:3354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343030 SCANS=21491 58.029301 65.0 58.029499 80.0 58.029701 58.0 59.0131 60.0 59.013302 94.0 59.013599 94.0 59.013802 60.0 71.013199 63.0 71.013496 100.0 71.013702 106.0 71.014 69.0 72.992599 63.0 72.992897 89.0 72.993202 78.0 78.957901 110.0 78.958199 370.0 78.958603 694.0 78.9589 999.0 78.959198 886.0 78.959602 544.0 78.9599 229.0 78.960197 62.0 79.957397 64.0 89.023499 141.0 89.023804 299.0 89.0242 470.0 89.024597 479.0 89.025002 312.0 89.025398 153.0 100.039299 70.0 100.039703 146.0 100.040199 227.0 100.040703 226.0 100.041199 145.0 100.041603 69.0 101.0233 90.0 101.023804 170.0 101.0243 244.0 101.024803 216.0 101.0252 132.0 101.025703 55.0 119.033699 145.0 119.034302 257.0 119.034897 349.0 119.0355 287.0 119.036102 171.0 119.036797 64.0 122.984398 54.0 122.985001 84.0 122.985703 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343031 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 396.1428 Da; putative annotation: N/A; putative formula: C20H28O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343031 SCANS=21492 55.0177 175.0 59.012798 565.0 69.0336 285.0 71.012802 380.0 72.991997 597.0 73.028503 999.0 75.007599 590.0 81.0336 182.0 83.012802 388.0 83.048897 227.0 85.028198 483.0 87.007698 583.0 87.0439 225.0 97.028297 555.0 99.007698 390.0 99.044197 343.0 101.023399 439.0 109.028801 215.0 111.0075 299.0 111.0439 378.0 113.023499 444.0 113.059898 263.0 115.038696 240.0 115.919701 181.0 116.927696 321.0 121.065102 201.0 123.0438 339.0 125.023499 392.0 125.059998 194.0 127.039398 391.0 129.0186 249.0 135.044495 242.0 137.0233 201.0 137.059692 276.0 139.0392 418.0 143.034195 201.0 149.059998 303.0 151.040207 237.0 151.075394 177.0 153.054901 226.0 160.841599 268.0 162.838196 183.0 165.054703 231.0 175.075195 201.0 177.055603 181.0 177.091797 183.0 191.070801 273.0 205.085693 182.0 225.914597 212.0 557.196777 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343032 PEPMASS=740.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 399.8229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343032 SCANS=21493 73.030998 40.0 83.010201 34.0 85.0261 34.0 89.025902 119.0 89.687401 34.0 90.3274 34.0 95.009399 34.0 101.022102 79.0 107.041901 34.0 112.681702 40.0 113.023598 119.0 114.327202 34.0 115.037598 40.0 117.019096 34.0 119.031403 40.0 125.021896 79.0 131.030701 40.0 141.020905 34.0 143.029007 159.0 149.047699 40.0 159.030396 198.0 161.046494 999.0 176.773895 34.0 177.039307 40.0 179.053299 934.0 221.058594 40.0 225.057007 79.0 237.055298 40.0 249.054504 34.0 263.081787 79.0 272.420288 34.0 281.079803 119.0 291.077209 79.0 293.089996 40.0 309.085693 79.0 311.097687 79.0 338.025909 40.0 339.091309 392.0 341.107697 311.0 343.111786 34.0 345.803589 34.0 369.108307 40.0 387.12149 40.0 399.125305 79.0 401.124115 40.0 404.076508 34.0 603.186401 40.0 621.142029 34.0 630.980896 34.0 681.224792 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343033 PEPMASS=1025.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 684.7472 Da; putative annotation: N/A; putative formula: C49H96) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343033 SCANS=21494 89.023201 13.0 101.022102 23.0 143.034103 34.0 161.0448 633.0 162.045105 55.0 179.051498 150.0 180.051498 16.0 263.077393 55.0 281.091705 28.0 341.110413 999.0 342.113007 247.0 503.168488 11.0 623.214111 36.0 624.217896 28.0 683.236816 714.0 684.236328 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343034 PEPMASS=280.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 60.0225 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343034 SCANS=21495 43.018501 143.0 53.037498 143.0 55.0177 143.0 58.836498 143.0 59.013401 840.0 60.020699 143.0 61.985401 999.0 65.996101 143.0 71.010902 333.0 72.989197 143.0 83.006599 333.0 84.043098 143.0 88.039703 143.0 89.020798 174.0 100.037399 983.0 101.018097 174.0 101.9114 143.0 113.019402 143.0 119.0317 666.0 135.003601 143.0 142.047806 143.0 151.989395 143.0 161.046799 143.0 166.012299 143.0 174.058502 143.0 210.096695 143.0 220.050797 174.0 236.046204 143.0 237.122696 143.0 280.110199 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343035 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 134.0373 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_109:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343035 SCANS=21496 53.386501 260.0 57.0336 730.0 59.012798 999.0 60.249401 254.0 64.727798 295.0 69.033798 424.0 71.013 548.0 72.992203 946.0 73.028503 438.0 83.047897 313.0 85.028198 315.0 87.007301 835.0 96.959503 261.0 99.0448 333.0 109.064796 393.0 111.044296 383.0 113.023003 582.0 123.080399 367.0 125.061096 374.0 135.0802 556.0 137.058197 312.0 149.059906 449.0 149.097504 432.0 151.037201 325.0 163.0755 384.0 177.092102 666.0 177.125198 409.0 178.291595 302.0 179.070297 369.0 179.104706 467.0 193.088303 335.0 203.107605 508.0 221.118195 444.0 247.094803 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343036 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343036 SCANS=21497 50.935299 12.0 51.233501 13.0 65.725899 14.0 75.813301 14.0 81.003502 14.0 87.662903 13.0 91.797302 17.0 91.8022 16.0 108.020203 49.0 109.028198 24.0 119.048599 29.0 121.027901 30.0 125.095703 36.0 129.621201 14.0 130.264297 14.0 135.0439 31.0 136.015198 629.0 137.023102 999.0 137.059494 21.0 148.015594 24.0 150.031204 24.0 151.002808 35.0 151.075104 17.0 165.091003 20.0 178.998093 23.0 180.976898 31.0 181.754196 16.0 183.651001 16.0 197.001602 23.0 218.120605 16.0 225.112595 29.0 225.149506 14.0 227.061295 16.0 240.042999 19.0 241.050797 18.0 255.053894 24.0 257.081604 16.0 257.114807 20.0 283.060486 29.0 300.997711 26.0 301.034393 55.0 301.070404 22.0 301.10849 49.0 301.143494 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343037 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 167.068 Da; putative annotation: N/A; putative formula: C3H5N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_15a_NEG:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343037 SCANS=21498 57.033501 56.0 59.012699 89.0 72.991997 119.0 73.028297 53.0 79.956299 67.0 80.964104 96.0 83.049103 38.0 85.028503 70.0 87.007698 108.0 87.044197 60.0 96.9589 39.0 97.064697 41.0 99.043999 60.0 109.028198 38.0 109.064499 40.0 111.043999 45.0 113.023102 40.0 113.059601 43.0 115.038803 38.0 123.080002 37.0 125.059998 63.0 136.039505 144.0 137.059799 105.0 137.095993 40.0 139.075302 43.0 151.038803 68.0 151.075806 48.0 151.112 71.0 160.039398 41.0 163.026505 50.0 169.049606 40.0 176.034698 80.0 177.091705 60.0 178.050293 999.0 195.102402 83.0 195.137894 36.0 218.082397 75.0 221.1185 39.0 232.0616 120.0 239.092896 47.0 239.130005 51.0 255.069702 36.0 257.131012 61.0 283.115387 90.0 301.080811 37.0 301.1203 474.0 327.069611 47.0 327.107788 66.0 345.075287 149.0 345.115692 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343038 PEPMASS=971.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 822.4405 Da; putative annotation: N/A; putative formula: C43H66O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343038 SCANS=21499 71.012299 999.0 72.991699 369.0 73.027901 149.0 75.0075 334.0 85.028 875.0 85.148804 148.0 87.007599 292.0 89.023201 436.0 99.0075 393.0 101.023201 271.0 103.483597 162.0 113.023102 800.0 115.039299 189.0 131.0336 324.0 143.033905 273.0 168.300507 174.0 193.0793 163.0 201.994095 202.0 501.148804 280.0 866.014282 193.0 919.470581 233.0 925.47998 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343039 PEPMASS=378.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CINCHONIDINE (delta mass: 84.9246 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC01_Hilic_neg:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343039 SCANS=21500 61.987301 345.0 96.959198 172.0 137.072495 68.0 221.156204 347.0 259.870911 188.0 293.169891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343040 PEPMASS=441.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 248.105 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_1:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343040 SCANS=21501 57.033699 281.0 59.012798 502.0 71.012802 401.0 72.992104 477.0 73.028603 999.0 75.007599 250.0 79.956299 198.0 80.964401 317.0 85.028503 406.0 87.008003 637.0 87.044098 207.0 95.049599 312.0 97.028503 370.0 99.008202 232.0 99.044403 294.0 101.023598 250.0 111.0075 284.0 111.044296 333.0 113.023697 247.0 115.038696 218.0 123.044197 262.0 125.023598 334.0 125.060402 307.0 135.081299 234.0 137.059799 332.0 139.0392 354.0 151.039795 198.0 151.076096 247.0 161.059204 226.0 163.075897 374.0 165.054703 296.0 167.070694 209.0 175.076202 255.0 177.090607 224.0 179.070206 224.0 189.091202 248.0 191.107407 199.0 193.085693 197.0 203.071396 242.0 205.087097 251.0 217.086197 240.0 217.122696 246.0 219.103104 236.0 225.856506 198.0 229.087906 215.0 229.123001 218.0 247.097504 203.0 249.112503 255.0 273.114899 210.0 407.173706 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343041 PEPMASS=729.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 388.1246 Da; putative annotation: N/A; putative formula: C23H20N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343041 SCANS=21502 57.958099 107.0 58.1926 104.0 58.483501 94.0 59.012901 531.0 61.987499 339.0 71.013 356.0 71.377998 89.0 74.991203 112.0 75.414398 97.0 75.683502 104.0 81.930099 98.0 82.325897 95.0 85.561501 98.0 89.023499 362.0 113.023399 161.0 116.7201 104.0 128.043304 116.0 132.332108 94.0 136.119598 99.0 162.939194 99.0 179.055801 196.0 208.142197 106.0 214.380295 89.0 219.629593 128.0 219.636505 144.0 281.518402 124.0 311.160889 104.0 341.108887 999.0 615.224976 142.0 634.688477 101.0 648.426697 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343042 PEPMASS=985.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 508.1239 Da; putative annotation: N/A; putative formula: C25H24N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343042 SCANS=21503 56.347698 22.0 59.013199 30.0 71.013298 38.0 83.049896 109.0 89.024002 28.0 109.029404 44.0 113.024399 47.0 121.029404 157.0 123.008797 153.0 125.024399 250.0 134.037399 27.0 135.045197 37.0 139.003693 31.0 141.019302 29.0 147.045105 51.0 149.060898 32.0 151.003601 261.0 161.024307 77.0 167.034805 27.0 168.006302 83.0 169.014099 999.0 170.017502 60.0 175.039902 75.0 176.047897 21.0 179.034805 77.0 179.071106 58.0 183.029907 37.0 191.071304 85.0 193.050507 336.0 194.054001 32.0 205.086899 482.0 206.090393 64.0 207.066299 56.0 211.024704 165.0 221.045395 25.0 235.061096 285.0 236.065002 23.0 265.071808 58.0 281.066803 41.0 295.081909 98.0 313.056396 40.0 323.077698 52.0 327.123688 820.0 328.127197 157.0 355.118988 37.0 356.122803 22.0 477.176086 200.0 478.179596 33.0 507.114014 488.0 508.117615 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343043 PEPMASS=427.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 58.0329 Da; putative annotation: N/A; putative formula: C3H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343043 SCANS=21504 52.050098 253.0 57.033401 438.0 58.322102 261.0 59.012699 872.0 66.302002 278.0 68.220001 328.0 69.020599 304.0 69.132004 261.0 71.012703 285.0 72.043999 272.0 72.991997 999.0 73.028503 346.0 75.029099 274.0 78.958099 370.0 78.9851 258.0 79.956398 488.0 80.964104 883.0 81.909103 267.0 83.049103 476.0 84.426804 278.0 85.028297 546.0 87.007698 926.0 96.418602 335.0 105.541603 256.0 109.064598 281.0 111.044098 304.0 113.023598 392.0 115.002502 483.0 123.0438 535.0 124.039398 307.0 125.059601 364.0 151.075195 297.0 151.317703 379.0 163.076096 282.0 166.086395 277.0 184.651901 265.0 191.070404 416.0 195.1026 417.0 210.021896 630.0 210.173096 390.0 217.123398 409.0 219.101807 300.0 235.097504 300.0 255.231003 287.0 286.37149 327.0 302.806091 334.0 303.50119 459.0 313.802307 264.0 411.093506 378.0 427.125214 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343044 PEPMASS=341.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 169.075 Da; putative annotation: N/A; putative formula: C9H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:38_b2t3_Nrp:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343044 SCANS=21505 86.060097 13.0 116.070702 97.0 124.076103 16.0 126.0914 20.0 130.086807 24.0 140.070999 32.0 145.064606 41.0 154.073593 15.0 157.052597 153.0 170.060806 12.0 171.068405 387.0 172.076202 999.0 183.150497 14.0 184.076508 75.0 186.055603 79.0 200.071304 44.0 210.114899 11.0 211.145294 33.0 224.129395 61.0 231.275803 12.0 297.161407 46.0 341.156891 48.0 341.204987 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343045 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 112.089 Da; putative annotation: N/A; putative formula: C7H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_N:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343045 SCANS=21506 57.033798 114.0 59.0131 203.0 63.961601 30.0 71.013199 150.0 72.992401 48.0 73.0289 80.0 75.008202 661.0 79.956802 77.0 80.9646 71.0 81.033997 90.0 83.013496 39.0 83.049797 46.0 85.028999 653.0 85.065399 29.0 87.0084 74.0 95.013496 58.0 95.050003 61.0 96.959602 82.0 97.065598 138.0 99.0084 78.0 101.0243 30.0 101.060898 40.0 109.065697 53.0 111.045197 28.0 112.016899 45.0 113.0243 430.0 113.060799 145.0 115.040001 81.0 116.011299 30.0 124.007301 99.0 129.019394 50.0 129.055695 71.0 129.092102 200.0 141.092407 41.0 145.050598 193.0 157.014008 43.0 157.050705 33.0 183.139206 55.0 195.102798 525.0 196.106598 33.0 225.112701 39.0 227.0392 31.0 227.129196 431.0 228.132797 37.0 263.090515 46.0 289.165802 177.0 306.136993 106.0 307.085114 77.0 307.140594 999.0 307.177094 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343046 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYINDOLE (delta mass: 111.0167 Da; putative annotation: N/A; putative formula: C2HN5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_71.2:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343046 SCANS=21507 59.0149 125.0 61.9883 33.0 66.032898 29.0 78.961197 42.0 79.958801 43.0 82.030403 180.0 82.0364 11.0 93.034302 35.0 96.960503 53.0 104.052696 152.0 110.0233 229.0 111.022903 101.0 113.026001 51.0 117.018898 13.0 122.027496 26.0 125.033997 53.0 131.037094 443.0 132.047104 999.0 152.037903 29.0 153.034195 222.0 181.156097 48.0 181.162994 40.0 183.160904 97.0 225.141403 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343047 PEPMASS=819.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 658.3607 Da; putative annotation: N/A; putative formula: C43H52N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343047 SCANS=21508 58.0158 177.0 59.013 647.0 65.167603 203.0 68.280098 201.0 71.012802 358.0 72.992203 986.0 73.028801 217.0 77.940498 225.0 83.742104 217.0 85.028503 264.0 86.556602 219.0 88.853401 242.0 89.023697 353.0 95.022003 246.0 101.023598 659.0 113.023697 366.0 121.210999 212.0 135.029205 999.0 159.029099 346.0 161.044907 684.0 163.892303 244.0 192.211899 226.0 271.089996 211.0 303.509003 841.0 321.407288 241.0 464.868408 243.0 613.360474 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343048 PEPMASS=453.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 260.0299 Da; putative annotation: N/A; putative formula: C6H13O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-1-451-3-R_IR02__092:scan:5625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343048 SCANS=21509 50.712002 34.0 55.982498 35.0 58.106998 37.0 58.589802 33.0 71.012398 94.0 72.9916 128.0 85.028 114.0 101.023201 48.0 113.022797 174.0 119.412903 43.0 120.579498 42.0 126.984497 46.0 129.017807 81.0 131.0336 162.0 141.438095 43.0 157.013 80.0 175.023697 343.0 182.4879 43.0 211.570099 49.0 355.087799 999.0 397.437988 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343049 PEPMASS=230.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 42.2195 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ45:scan:5111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343049 SCANS=21510 50.779099 248.0 50.779598 438.0 50.779999 519.0 50.780399 431.0 50.780899 237.0 53.362202 239.0 53.362701 409.0 53.363098 477.0 53.363602 405.0 53.364101 241.0 66.326698 221.0 66.327301 411.0 66.328003 488.0 66.328598 386.0 66.3293 188.0 75.947701 230.0 75.948502 435.0 75.949303 542.0 75.950104 477.0 75.950897 289.0 93.796898 218.0 93.797997 384.0 93.799103 458.0 93.800201 384.0 93.801201 213.0 143.947495 231.0 143.949493 437.0 143.951599 536.0 143.953705 451.0 143.955795 244.0 147.512497 336.0 147.514694 492.0 147.5168 528.0 147.518997 412.0 147.521103 213.0 175.936798 286.0 175.939606 469.0 175.942398 517.0 175.945206 402.0 175.947998 207.0 186.927597 205.0 186.930695 416.0 186.933701 512.0 186.936798 414.0 186.939896 203.0 187.934998 475.0 187.938095 844.0 187.941193 999.0 187.944305 823.0 187.947403 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343050 PEPMASS=363.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 187.5429 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_3:scan:1935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343050 SCANS=21511 102.054199 32.0 120.045998 103.0 128.0336 532.0 132.043198 216.0 133.052094 326.0 134.031204 73.0 148.062103 38.0 176.058197 999.0 176.068695 125.0 275.065308 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343051 PEPMASS=394.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 201.1002 Da; putative annotation: N/A; putative formula: C9H15NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343051 SCANS=21512 56.0387 113.0 58.0289 152.0 59.012901 456.0 63.7145 123.0 71.012901 506.0 72.992302 276.0 73.028503 185.0 75.007797 362.0 84.739998 124.0 85.028503 462.0 87.007698 466.0 96.959396 251.0 99.008202 255.0 99.044296 213.0 100.039398 673.0 101.023201 181.0 105.674896 121.0 112.039299 232.0 113.023804 353.0 115.919502 186.0 126.054901 217.0 128.0336 207.0 129.018204 172.0 154.050201 178.0 177.077499 133.0 182.554001 136.0 218.103195 420.0 219.227295 133.0 219.568298 751.0 219.594299 245.0 220.891495 168.0 303.151703 221.0 394.130798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343052 PEPMASS=561.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 396.0898 Da; putative annotation: N/A; putative formula: C27H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:3699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343052 SCANS=21513 52.313702 13.0 52.630798 15.0 55.018299 18.0 57.033798 35.0 59.013199 23.0 71.013397 48.0 73.7127 14.0 76.752998 15.0 83.013397 134.0 85.029198 91.0 89.024101 21.0 99.008698 70.0 101.0242 25.0 111.008698 80.0 113.024101 15.0 118.295197 16.0 121.4758 14.0 129.019394 999.0 143.035095 137.0 147.029999 357.0 161.045898 90.0 175.0242 56.0 195.046204 15.0 223.046005 783.0 252.173401 19.0 266.36261 22.0 337.077698 126.0 359.215302 19.0 370.089813 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343053 PEPMASS=307.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 132.0785 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343053 SCANS=21514 57.033199 128.0 57.783401 86.0 59.012402 364.0 60.5042 93.0 71.012497 720.0 72.991699 113.0 75.007401 919.0 80.089401 102.0 85.028198 905.0 87.007599 245.0 97.171402 99.0 107.964699 112.0 113.022797 591.0 131.070099 590.0 154.143799 133.0 161.065903 117.0 163.038895 786.0 182.002106 100.0 227.056 169.0 242.995804 144.0 307.102997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343054 PEPMASS=297.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 23UXW8136A - 40.0 eV (delta mass: 144.006 Da; putative annotation: N/A; putative formula: C5H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343054 SCANS=21515 57.033298 121.0 60.0811 98.0 65.001801 133.0 70.430199 114.0 70.433296 182.0 71.012398 158.0 72.991699 276.0 83.048798 127.0 87.394501 111.0 95.012604 242.0 96.958801 184.0 97.028198 204.0 97.064903 164.0 99.0075 716.0 108.020203 206.0 109.027802 148.0 109.064301 137.0 121.027901 129.0 121.064499 133.0 123.007301 932.0 123.042603 103.0 130.047104 111.0 137.023193 545.0 137.0961 118.0 138.031296 717.0 151.039398 159.0 151.075195 126.0 153.054398 875.0 179.033707 268.0 197.044601 280.0 221.0457 169.0 229.105804 123.0 253.070999 197.0 253.141998 101.0 278.868195 109.0 279.159393 113.0 297.062286 976.0 297.098114 287.0 297.134186 831.0 297.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343055 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 44.0468 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2038_neg:scan:5357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343055 SCANS=21516 59.013302 62.0 63.962002 45.0 75.008499 108.0 75.044601 31.0 78.703201 27.0 79.9571 56.0 80.964897 77.0 87.0448 29.0 99.081299 66.0 101.0242 38.0 101.060799 41.0 119.034897 999.0 127.076302 86.0 145.087006 702.0 159.044907 63.0 159.056198 50.0 159.081406 144.0 161.060593 49.0 161.072006 44.0 161.097 49.0 167.070999 28.0 175.076508 53.0 175.112503 52.0 179.071106 63.0 185.060303 36.0 185.096802 72.0 185.118195 101.0 188.083893 48.0 189.112793 65.0 203.071106 320.0 203.082504 60.0 203.107605 313.0 203.128906 27.0 203.143997 131.0 204.102997 159.0 209.357697 52.0 214.074402 26.0 229.086105 40.0 229.097305 50.0 229.107895 151.0 229.121506 38.0 232.074295 38.0 247.029297 147.0 247.043304 55.0 247.063095 239.0 247.0979 543.0 247.118195 467.0 247.133499 351.0 247.155502 38.0 247.169601 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343056 PEPMASS=895.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 636.5115 Da; putative annotation: N/A; putative formula: C42H68O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:6839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343056 SCANS=21517 67.6213 24.0 78.957802 506.0 87.698898 30.0 94.287399 34.0 96.9272 56.0 96.968399 159.0 117.475098 28.0 138.919098 26.0 152.995102 692.0 174.5578 29.0 190.609604 33.0 215.713303 27.0 223.001007 254.0 225.778 27.0 233.707596 27.0 241.011703 886.0 253.217102 37.0 259.022308 62.0 271.2435 56.0 279.232208 631.0 281.247803 999.0 297.037506 116.0 315.232208 422.0 317.247711 313.0 346.230896 28.0 346.961914 28.0 415.226501 54.0 450.903198 30.0 663.590576 32.0 664.939575 30.0 734.622681 27.0 766.631592 31.0 870.497803 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343057 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 24.9953 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220903_ACN_1:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343057 SCANS=21518 59.0131 360.0 65.797798 263.0 68.5784 295.0 71.0131 324.0 73.0289 400.0 80.661201 327.0 83.013603 468.0 90.259201 313.0 101.024101 410.0 102.0644 321.0 106.0411 411.0 114.020103 380.0 114.348999 332.0 161.045898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343058 PEPMASS=605.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 456.1464 Da; putative annotation: N/A; putative formula: C24H21N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F8:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343058 SCANS=21519 52.369301 266.0 54.426399 225.0 56.975201 252.0 59.2668 213.0 71.013496 461.0 85.028801 330.0 89.0242 576.0 101.024803 358.0 103.736198 289.0 111.9151 260.0 113.024803 999.0 125.051201 284.0 131.035599 287.0 139.113205 275.0 141.292206 297.0 151.060806 491.0 179.056702 485.0 180.838699 334.0 188.559799 286.0 310.808014 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343059 PEPMASS=467.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 100.0054 Da; putative annotation: N/A; putative formula: C6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_043:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343059 SCANS=21520 57.033798 552.0 59.012798 999.0 69.814697 302.0 71.012802 336.0 72.9916 703.0 73.028702 289.0 75.0075 325.0 83.049004 392.0 85.028702 334.0 87.007301 750.0 97.028099 343.0 99.008102 384.0 109.063797 280.0 111.043198 498.0 113.023102 450.0 115.040001 304.0 116.927002 548.0 121.065102 283.0 215.100204 309.0 229.159302 286.0 434.286499 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343060 PEPMASS=1103.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 924.5025 Da; putative annotation: N/A; putative formula: C55H72O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343060 SCANS=21521 77.0569 21.0 83.012703 62.0 85.028397 247.0 87.007797 53.0 88.943398 23.0 89.017799 22.0 89.0233 585.0 95.012703 143.0 97.028702 51.0 99.007698 42.0 101.0233 546.0 113.016602 17.0 113.023399 952.0 119.034103 74.0 124.015503 164.0 125.023598 163.0 131.033997 114.0 142.026199 42.0 143.034393 119.0 149.044998 60.0 161.0448 999.0 179.055695 121.0 303.148895 48.0 323.099396 42.0 326.181885 28.0 537.762024 24.0 551.372375 36.0 737.44812 48.0 881.485901 43.0 899.502197 267.0 1061.575806 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343061 PEPMASS=909.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 650.5319 Da; putative annotation: N/A; putative formula: C33H66N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_1_NEG_C18:scan:11574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343061 SCANS=21522 54.358398 53.0 59.512402 55.0 78.958801 475.0 84.466301 58.0 96.969398 108.0 111.232803 55.0 151.315598 55.0 152.995697 327.0 153.007904 67.0 173.052795 69.0 178.288803 233.0 223.002197 164.0 241.012604 700.0 242.017303 62.0 259.023193 71.0 283.265106 999.0 284.269012 200.0 297.040009 92.0 329.24939 391.0 406.333588 66.0 419.259308 158.0 471.597687 63.0 599.32373 70.0 847.01123 69.0 905.274414 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343062 PEPMASS=887.762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 628.7395 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:13669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343062 SCANS=21523 78.958801 563.0 96.969803 145.0 151.736801 70.0 152.996002 448.0 178.286606 280.0 223.001907 228.0 231.001801 58.0 241.012695 998.0 242.016296 163.0 243.016006 108.0 243.251404 55.0 259.023987 66.0 281.195099 60.0 283.265289 999.0 284.26889 570.0 285.27121 204.0 285.528687 60.0 297.039612 117.0 303.234192 383.0 304.237091 424.0 304.382812 57.0 305.247009 437.0 419.260986 61.0 420.256897 89.0 747.556519 58.0 887.569824 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343063 PEPMASS=208.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 45.9935 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:3790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343063 SCANS=21524 40.0173 171.0 59.009899 200.0 73.032402 171.0 85.027802 171.0 85.946503 171.0 93.0327 200.0 104.052597 171.0 107.041298 200.0 108.0411 171.0 109.042603 171.0 110.020699 171.0 112.042099 171.0 118.036499 171.0 120.036003 400.0 121.0513 171.0 122.0476 171.0 132.041199 400.0 133.895096 171.0 134.054596 200.0 136.066803 200.0 136.9897 171.0 137.996506 171.0 144.047806 200.0 146.584 171.0 147.031799 599.0 147.246597 171.0 147.611801 171.0 148.003098 171.0 149.039307 200.0 149.784805 171.0 160.046204 200.0 161.004196 171.0 161.559204 171.0 162.054398 999.0 163.050705 200.0 163.196106 171.0 164.055405 400.0 164.433701 171.0 164.727493 171.0 172.021698 171.0 177.998901 171.0 179.0504 171.0 188.029007 400.0 208.059601 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343064 PEPMASS=868.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 203.1268 Da; putative annotation: N/A; putative formula: C8H17N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:3452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343064 SCANS=21525 78.959602 14.0 145.100296 13.0 191.022903 15.0 191.328796 11.0 202.118393 119.0 341.112701 15.0 383.121796 95.0 443.137909 45.0 485.144012 24.0 665.21167 799.0 770.342712 105.0 818.830872 77.0 819.318787 108.0 828.86438 31.0 850.380676 47.0 859.290588 95.0 859.34613 32.0 859.374878 63.0 859.80072 79.0 862.707581 79.0 867.86731 191.0 868.286682 306.0 868.339417 999.0 868.378723 167.0 868.406128 48.0 868.446777 72.0 868.473328 80.0 868.666626 64.0 868.714111 16.0 868.783997 32.0 868.797913 48.0 868.826477 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343065 PEPMASS=808.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""ADENOSINE 3',5'-DIPHOSPHATE"" (delta mass: 382.0945 Da; putative annotation: N/A; putative formula: C25H19PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_07:scan:6789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343065 SCANS=21526 60.7771 112.0 69.370003 90.0 69.841003 92.0 69.934502 84.0 72.391197 113.0 75.213303 95.0 77.324203 100.0 77.876602 111.0 78.958 757.0 99.464401 105.0 113.476799 110.0 113.932999 107.0 134.046097 357.0 142.136902 100.0 153.722107 117.0 158.9245 622.0 177.857895 93.0 190.612396 96.0 199.314804 104.0 201.577194 93.0 208.797501 126.0 272.957001 218.0 279.281311 112.0 328.044495 196.0 381.089508 205.0 400.461609 135.0 404.226288 107.0 408.011292 999.0 426.022186 300.0 443.044586 119.0 461.054596 501.0 553.692017 112.0 718.311279 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343066 PEPMASS=307.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 144.0476 Da; putative annotation: N/A; putative formula: C4H8N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC6_neg:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343066 SCANS=21527 73.029198 116.0 83.0131 184.0 85.029503 143.0 101.024696 999.0 107.0168 80.0 109.029701 81.0 113.024002 298.0 119.035103 214.0 124.016098 90.0 125.0243 406.0 126.026497 162.0 131.070297 80.0 137.023697 120.0 143.034698 169.0 161.046204 378.0 165.020294 105.0 167.036499 97.0 168.034103 113.0 179.035904 201.0 261.078094 95.0 266.095886 80.0 305.064087 124.0 306.07019 176.0 307.105011 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343067 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343067 SCANS=21528 52.871899 44.0 57.033798 78.0 59.013199 80.0 59.547798 46.0 67.315598 43.0 71.013397 325.0 75.008301 321.0 79.253098 54.0 81.544502 46.0 83.013298 57.0 84.021103 62.0 84.094101 44.0 85.029297 97.0 87.008797 68.0 92.068199 82.0 121.029503 999.0 121.0382 57.0 129.019302 224.0 130.2892 51.0 131.034302 57.0 137.025101 91.0 137.036194 57.0 150.032501 62.0 158.747696 57.0 177.040298 326.0 265.015808 52.0 299.076508 504.0 299.148407 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343068 PEPMASS=435.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 256.0755 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343068 SCANS=21529 56.8186 21.0 59.014099 851.0 62.699799 24.0 67.459396 18.0 71.014198 163.0 73.0298 581.0 83.014099 114.0 85.029999 24.0 89.024597 102.0 101.024803 550.0 101.032898 37.0 113.025002 124.0 116.929497 35.0 119.035202 56.0 123.045601 427.0 131.035507 52.0 141.714493 21.0 143.035706 47.0 149.046707 46.0 161.046799 117.0 161.061096 20.0 165.020203 52.0 180.044006 130.0 194.059799 41.0 195.066895 242.0 207.066299 48.0 209.083099 109.0 210.054596 60.0 225.077896 91.0 227.072006 218.0 229.087997 999.0 251.094193 34.0 255.066895 210.0 273.078308 529.0 273.115997 37.0 347.174286 43.0 353.12439 36.0 372.124512 24.0 387.146301 71.0 389.184509 32.0 435.131714 645.0 435.211487 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343069 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_RH2O_NEG_3:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343069 SCANS=21530 57.0336 397.0 59.013 546.0 72.991997 315.0 73.028503 223.0 80.964203 361.0 85.028801 255.0 87.007896 533.0 87.044296 223.0 97.0653 244.0 99.044197 272.0 111.044098 269.0 113.805199 188.0 121.064499 205.0 123.079697 159.0 137.061493 176.0 139.075607 168.0 150.031601 164.0 151.075699 191.0 175.076096 185.0 191.0737 169.0 191.107803 168.0 193.085999 183.0 242.901505 177.0 273.016693 169.0 297.135803 265.0 297.169312 195.0 299.02829 188.0 341.078796 661.0 341.12439 999.0 341.161591 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343070 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_1:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343070 SCANS=21531 59.012798 586.0 71.012802 438.0 72.992104 538.0 73.028503 802.0 75.007599 864.0 85.028397 680.0 87.007797 961.0 89.023003 313.0 96.959 432.0 97.028503 410.0 99.007401 323.0 99.043999 434.0 101.023499 707.0 111.043999 362.0 113.023499 385.0 120.963402 346.0 123.043701 309.0 127.039299 414.0 129.018707 434.0 162.837799 357.0 162.892395 407.0 187.3694 347.0 217.098206 302.0 225.754593 586.0 233.066803 278.0 247.141006 385.0 277.131409 290.0 279.093109 307.0 323.092896 999.0 323.132294 943.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343071 PEPMASS=322.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 129.0578 Da; putative annotation: 6-Hydroxy-2-methylindole; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343071 SCANS=21532 57.033199 25.0 59.012501 135.0 71.012398 84.0 72.991699 17.0 73.027901 18.0 75.007301 95.0 85.028099 163.0 87.007301 52.0 89.023003 47.0 95.012497 37.0 99.007202 88.0 103.002296 13.0 111.008003 12.0 113.023003 138.0 115.002296 28.0 117.018097 47.0 118.064796 13.0 129.018005 18.0 131.036499 25.0 146.047897 14.0 146.059998 999.0 175.0233 14.0 322.093414 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343072 PEPMASS=389.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 164.0621 Da; putative annotation: 3-(4-Fluorophenyl)butanoic acid; putative formula: C10H9FO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:7477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343072 SCANS=21533 66.966301 47.0 121.027802 43.0 164.046707 334.0 179.063599 52.0 180.065994 52.0 181.074799 999.0 187.071198 159.0 191.031693 27.0 208.093704 56.0 211.147507 28.0 212.091003 113.0 225.053497 58.0 225.067795 854.0 226.061996 87.0 227.038605 87.0 227.085403 44.0 227.098206 87.0 229.087997 58.0 234.108505 89.0 237.111099 89.0 241.087402 90.0 269.081207 63.0 286.100403 33.0 301.096497 134.0 301.106506 151.0 315.138794 34.0 327.090912 35.0 343.12381 107.0 343.193115 72.0 345.163086 251.0 389.053009 152.0 389.126007 114.0 389.134705 172.0 389.169403 229.0 389.17691 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343073 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 130.0272 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343073 SCANS=21534 57.0345 41.0 59.013802 175.0 71.013901 154.0 72.993202 127.0 73.029503 101.0 75.008797 90.0 78.959198 27.0 83.014099 51.0 85.029602 164.0 87.008904 999.0 89.024597 85.0 96.960297 95.0 97.029701 47.0 99.009003 57.0 99.045303 26.0 101.024597 135.0 103.040298 25.0 109.029701 41.0 111.009003 59.0 111.045303 42.0 113.024597 184.0 115.003899 27.0 115.040199 39.0 117.019402 30.0 119.035004 26.0 125.024498 28.0 127.040298 50.0 129.019608 281.0 129.055801 24.0 131.0354 44.0 137.024796 38.0 139.040405 38.0 141.019501 29.0 143.035294 87.0 157.050903 29.0 163.061493 91.0 171.030304 29.0 177.076996 34.0 178.087708 28.0 207.051498 27.0 219.051498 24.0 221.093903 41.0 247.108994 33.0 263.11441 65.0 265.0849 34.0 265.1203 62.0 277.05661 57.0 309.081604 124.0 309.119507 170.0 309.149597 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343074 PEPMASS=699.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 538.315 Da; putative annotation: N/A; putative formula: C22H46N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343074 SCANS=21535 55.053902 115.0 59.012402 214.0 68.873299 267.0 71.012497 330.0 73.027802 178.0 101.023003 413.0 113.022903 135.0 116.058502 116.0 116.6008 114.0 150.617493 132.0 161.044601 350.0 196.3228 123.0 230.337799 170.0 250.686096 132.0 361.875885 132.0 503.914001 116.0 507.297302 241.0 653.355225 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343075 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343075 SCANS=21536 57.033501 224.0 59.012699 630.0 71.012901 420.0 72.992203 990.0 73.028503 999.0 75.007599 704.0 81.033699 227.0 83.013199 209.0 83.049103 283.0 85.028603 428.0 87.007599 596.0 89.023499 238.0 95.049004 346.0 97.028603 405.0 99.007698 419.0 99.043999 466.0 101.023499 444.0 109.028702 346.0 109.064903 214.0 111.008202 210.0 111.044502 421.0 113.0233 333.0 115.039001 250.0 121.064598 207.0 123.043999 348.0 125.023499 322.0 125.060204 284.0 127.039299 318.0 135.044907 187.0 135.080994 173.0 137.060303 261.0 139.0392 252.0 141.054703 202.0 145.050598 166.0 149.060394 227.0 151.076996 277.0 153.055206 181.0 163.0755 264.0 165.055405 230.0 175.076096 205.0 177.091904 193.0 179.071396 269.0 193.086594 215.0 195.066895 175.0 205.086502 237.0 225.755203 187.0 225.777206 247.0 381.15741 189.0 417.134613 609.0 417.178406 928.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343076 PEPMASS=583.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:10500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343076 SCANS=21537 55.700802 122.0 56.0144 122.0 62.3265 101.0 62.4193 119.0 68.769096 148.0 70.433197 128.0 72.384399 116.0 83.049698 142.0 83.9879 122.0 85.719803 128.0 102.443398 146.0 104.232101 137.0 109.029404 169.0 117.997398 118.0 121.029701 183.0 123.045197 268.0 125.024803 215.0 130.799301 114.0 135.080994 122.0 138.032303 239.0 140.952499 140.0 150.032394 156.0 163.039902 157.0 165.055801 475.0 169.014297 369.0 174.956406 421.0 177.056396 270.0 178.0271 283.0 179.739105 144.0 193.050705 999.0 194.054001 144.0 196.929398 135.0 205.0867 460.0 209.962204 140.0 223.097794 523.0 265.579987 142.0 327.124115 393.0 328.12619 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343077 PEPMASS=244.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 65.0204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343077 SCANS=21538 59.014599 607.0 60.0163 53.0 68.9981 143.0 82.0289 233.0 87.009804 144.0 96.0103 253.0 97.016296 169.0 97.041 152.0 98.023201 136.0 111.020599 199.0 125.035599 96.0 126.040398 193.0 135.058701 120.0 136.056107 80.0 137.035706 302.0 142.0672 184.0 153.067398 999.0 154.069107 853.0 156.080505 86.0 157.047897 172.0 183.058105 139.0 184.078995 47.0 185.037796 47.0 196.068802 192.0 196.083099 144.0 198.090393 145.0 214.084106 101.0 226.064896 310.0 226.090805 258.0 244.077103 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343078 PEPMASS=415.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 236.0429 Da; putative annotation: N/A; putative formula: C12H13OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343078 SCANS=21539 59.013 341.0 71.012802 249.0 89.023697 888.0 90.725998 256.0 99.057198 225.0 101.023598 763.0 112.441902 220.0 113.023804 347.0 125.023697 267.0 126.030701 242.0 127.0383 290.0 128.0345 903.0 135.675598 256.0 152.718796 259.0 167.148102 232.0 179.056 227.0 207.087204 493.0 221.491302 486.0 232.783401 228.0 239.094894 269.0 303.441986 256.0 369.140198 999.0 374.989807 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343079 PEPMASS=741.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 400.1543 Da; putative annotation: N/A; putative formula: C16H20N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:8403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343079 SCANS=21540 56.2551 335.0 59.012901 971.0 59.346401 345.0 71.012802 999.0 86.759598 395.0 89.023598 527.0 99.008202 393.0 101.0233 897.0 130.431 387.0 143.034103 619.0 161.045197 596.0 181.049805 455.0 221.065308 435.0 245.065399 436.0 417.161499 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343080 PEPMASS=455.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 276.1232 Da; putative annotation: N/A; putative formula: C14H12N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343080 SCANS=21541 53.957298 92.0 57.829201 107.0 59.012901 191.0 71.012703 249.0 80.191902 93.0 89.022903 289.0 101.0233 133.0 113.0233 198.0 116.927803 168.0 117.926903 156.0 128.034393 999.0 131.033798 294.0 145.060898 129.0 157.0504 98.0 179.055603 244.0 180.065994 100.0 191.055695 313.0 212.102707 147.0 221.063599 262.0 238.084396 144.0 239.067703 335.0 256.093994 277.0 264.0495 116.0 306.216888 121.0 323.097992 157.0 411.15741 152.0 437.173615 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343081 PEPMASS=362.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 184.0385 Da; putative annotation: N/A; putative formula: C9H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_P:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343081 SCANS=21542 59.012901 23.0 60.195099 17.0 71.013397 29.0 71.879097 19.0 73.940903 19.0 75.913002 18.0 79.956902 28.0 85.029602 20.0 87.008598 27.0 93.471603 21.0 97.029404 25.0 100.895103 18.0 108.035698 24.0 113.024498 51.0 116.0177 39.0 119.050201 116.0 124.007301 680.0 134.061295 196.0 136.666901 22.0 147.878204 23.0 159.066803 26.0 174.955994 26.0 178.050995 999.0 178.545395 21.0 179.054504 89.0 181.049301 25.0 201.112503 28.0 250.013107 22.0 297.996307 71.0 319.079712 165.0 357.164703 23.0 361.078186 33.0 362.091187 310.0 362.1297 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343082 PEPMASS=389.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 228.1727 Da; putative annotation: N/A; putative formula: C13H24O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:4894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343082 SCANS=21543 59.013802 322.0 68.455902 130.0 69.661301 108.0 71.013802 344.0 73.029602 940.0 73.4161 101.0 83.013901 131.0 91.8629 124.0 96.5504 104.0 97.029602 372.0 101.024399 959.0 108.181 118.0 113.024002 580.0 113.524399 101.0 115.040298 473.0 151.148895 709.0 161.045395 302.0 168.425903 110.0 171.013504 111.0 195.139099 999.0 287.091705 139.0 351.120789 106.0 389.15979 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343083 PEPMASS=706.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 365.1406 Da; putative annotation: N/A; putative formula: C19H20N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:6089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343083 SCANS=21544 55.018299 62.0 61.986099 35.0 71.011597 62.0 73.026001 62.0 83.013702 62.0 85.024597 35.0 89.026901 35.0 97.033401 35.0 101.021797 97.0 113.024696 212.0 119.035599 62.0 141.013794 35.0 142.046997 265.0 143.037003 97.0 161.044205 292.0 179.054703 999.0 191.018494 97.0 202.068497 654.0 220.083206 35.0 230.059494 35.0 244.035904 35.0 263.074188 318.0 268.971985 35.0 281.088409 186.0 290.084595 35.0 302.977905 35.0 303.925293 62.0 341.109314 35.0 363.081299 35.0 364.129089 62.0 382.1427 248.0 424.987305 35.0 478.002197 35.0 483.981598 62.0 494.960205 35.0 507.909912 35.0 508.24881 35.0 514.069824 62.0 526.014221 159.0 526.181824 97.0 544.202698 124.0 563.957825 35.0 580.961609 62.0 585.914307 35.0 586.200073 230.0 599.982483 62.0 628.203979 230.0 645.928894 35.0 646.218201 35.0 706.237305 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343084 PEPMASS=262.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of M-HYDROXYHIPPURIC ACID (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_9NEG:scan:4352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343084 SCANS=21545 93.035103 713.0 100.004402 23.0 118.030403 28.0 121.030197 93.0 137.025101 13.0 148.041504 36.0 149.049194 146.0 150.057098 999.0 172.0392 87.0 190.036804 11.0 194.047302 742.0 198.018799 188.0 216.017395 47.0 216.029297 745.0 223.841095 56.0 234.027695 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343085 PEPMASS=217.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 14.9996 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343085 SCANS=21546 78.918999 16.0 152.885803 10.0 155.086395 40.0 155.107407 10.0 157.086807 22.0 166.992706 11.0 173.097504 999.0 202.078705 705.0 203.082794 80.0 216.989395 135.0 217.050705 15.0 217.087204 394.0 217.108307 58.0 217.123596 107.0 217.160095 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343086 PEPMASS=395.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 54.0025 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343086 SCANS=21547 57.033501 294.0 59.012798 999.0 71.012802 720.0 72.992104 670.0 75.007698 351.0 78.957802 238.0 80.964203 290.0 83.049202 235.0 85.028503 692.0 87.007698 843.0 96.044701 227.0 96.959099 547.0 97.028503 209.0 99.0075 349.0 100.039398 684.0 101.023399 364.0 103.919098 275.0 108.044601 219.0 109.028503 269.0 111.007797 441.0 111.044197 300.0 112.039299 445.0 113.023499 890.0 116.927498 315.0 122.060097 215.0 123.044403 257.0 124.039597 288.0 125.023399 235.0 127.039101 326.0 129.018295 352.0 138.055206 271.0 140.034607 226.0 143.033997 362.0 149.060394 202.0 164.071304 264.0 175.112305 370.0 178.086899 217.0 201.090805 203.0 201.128098 246.0 203.107407 232.0 210.290894 234.0 219.1026 215.0 263.104614 290.0 303.505188 200.0 334.091705 225.0 394.079712 254.0 394.115387 225.0 395.064209 363.0 395.101501 910.0 395.136688 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343087 PEPMASS=326.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 164.0593 Da; putative annotation: N/A; putative formula: C8H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:38_b2t3_Nrp:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343087 SCANS=21548 95.341698 10.0 114.055199 628.0 118.040199 25.0 130.086395 19.0 132.055801 10.0 147.043106 21.0 160.050995 144.0 161.058807 999.0 162.066696 689.0 181.134598 24.0 183.150101 38.0 201.124298 33.0 202.127899 32.0 211.145599 81.0 264.12619 12.0 265.111389 11.0 282.136688 226.0 282.218201 32.0 326.207489 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343088 PEPMASS=277.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 128.0052 Da; putative annotation: N/A; putative formula: C12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:4249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343088 SCANS=21549 59.012402 131.0 59.012901 240.0 59.013302 325.0 59.013699 253.0 59.014198 141.0 71.012299 241.0 71.012901 432.0 71.013496 585.0 71.014 472.0 71.014603 274.0 71.015198 92.0 78.957802 150.0 78.958504 259.0 78.959099 292.0 78.959801 194.0 78.960503 94.0 85.029297 81.0 89.0224 254.0 89.023201 579.0 89.024002 930.0 89.024803 999.0 89.025597 668.0 89.026398 339.0 89.027199 95.0 96.968002 83.0 96.968903 127.0 96.969902 142.0 96.970802 118.0 101.022301 119.0 101.0233 254.0 101.0242 397.0 101.0252 390.0 101.026199 238.0 101.0271 95.0 113.0243 85.0 119.034798 104.0 119.036102 106.0 131.033203 154.0 131.034698 233.0 131.036102 217.0 131.037506 107.0 149.041107 169.0 149.042801 384.0 149.044495 613.0 149.046204 626.0 149.048004 408.0 149.049698 199.0 197.046295 82.0 239.0755 78.0 239.078995 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343089 PEPMASS=647.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 454.2457 Da; putative annotation: N/A; putative formula: C20H35N6O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:8066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343089 SCANS=21550 52.626099 202.0 59.252998 192.0 71.013496 178.0 72.9925 225.0 75.008499 430.0 85.029198 412.0 97.982201 195.0 112.710098 238.0 113.024101 598.0 144.429703 233.0 189.646896 221.0 399.25 224.0 471.247009 999.0 513.252625 269.0 595.188721 223.0 647.282593 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343090 PEPMASS=216.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 37.9731 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_T:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343090 SCANS=21551 59.012901 19.0 70.083801 18.0 80.9711 20.0 82.609299 18.0 87.171501 19.0 96.959999 46.0 102.449501 21.0 102.600098 20.0 120.032799 20.0 125.873199 41.0 134.061096 233.0 135.045197 186.0 135.065094 33.0 137.023895 44.0 141.087097 21.0 152.996796 33.0 178.035095 38.0 178.050995 999.0 179.054306 219.0 180.056 40.0 209.425797 21.0 215.003296 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343091 PEPMASS=273.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU100052 2,2',4,4'-Tetrahydroxybenzophenone|bis(2,4-dihydroxyphenyl)methanone (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343091 SCANS=21552 51.890598 21.0 58.801498 22.0 91.017601 99.0 91.985199 31.0 96.959198 25.0 97.987297 25.0 101.646896 22.0 109.028099 635.0 111.000099 52.0 111.007401 672.0 133.0336 32.0 135.007401 146.0 136.986801 37.0 143.070297 32.0 151.002808 30.0 153.018204 779.0 159.0439 39.0 161.023605 121.0 178.998093 122.0 185.059998 120.0 187.038895 63.0 199.133194 57.0 201.055496 57.0 211.039398 488.0 215.128494 119.0 227.023895 146.0 227.0401 30.0 229.050903 165.0 239.095505 29.0 243.123398 553.0 245.046005 256.0 255.029602 253.0 273.04071 999.0 273.084198 51.0 273.134094 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343092 PEPMASS=1039.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 860.4767 Da; putative annotation: N/A; putative formula: C56H64N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SEN12d:scan:8697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343092 SCANS=21553 72.991501 21.0 73.027702 86.0 75.006897 11.0 83.0121 54.0 85.027802 148.0 87.007103 79.0 89.022697 271.0 92.189796 23.0 95.012199 35.0 97.027802 51.0 99.006897 73.0 101.022697 567.0 111.007698 16.0 113.022797 294.0 113.030899 13.0 119.033302 114.0 125.023003 112.0 129.018005 16.0 131.033997 19.0 133.049301 13.0 143.033295 81.0 149.0439 12.0 159.028503 46.0 161.044006 268.0 179.054306 68.0 217.070206 13.0 221.066101 18.0 235.081497 150.0 253.091095 38.0 263.077606 22.0 277.143097 16.0 277.16571 999.0 277.216095 852.0 287.077789 22.0 305.087494 35.0 319.177399 40.0 361.115387 14.0 397.134399 564.0 415.145203 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343093 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 4.0159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF73_NEG:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343093 SCANS=21554 50.372299 203.0 55.247002 218.0 64.746101 195.0 70.029099 887.0 70.913696 194.0 73.778603 182.0 120.065804 999.0 144.0401 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343094 PEPMASS=283.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343094 SCANS=21555 55.0177 54.0 57.033298 113.0 59.012501 60.0 65.038399 51.0 67.0177 47.0 69.707298 218.0 79.017601 71.0 81.033302 169.0 82.028503 136.0 83.012604 374.0 85.028397 69.0 89.0233 53.0 93.033501 344.0 95.012398 60.0 96.778503 75.0 96.991699 56.0 97.028198 52.0 98.023598 117.0 107.049103 48.0 109.028198 261.0 111.0075 144.0 123.007698 64.0 124.015297 62.0 125.023003 478.0 136.039001 115.0 137.022903 338.0 151.003601 65.0 151.074905 69.0 153.018097 999.0 154.998505 51.0 155.033493 76.0 165.018204 243.0 167.033295 91.0 178.997299 70.0 181.013397 391.0 182.020493 52.0 183.0289 77.0 193.013397 84.0 195.028198 50.0 195.065598 111.0 199.024002 77.0 209.045197 51.0 211.024002 92.0 211.107895 276.0 239.019608 170.0 239.056305 77.0 265.118713 97.0 283.046509 871.0 283.079315 57.0 283.127808 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343095 PEPMASS=491.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 148.058 Da; putative annotation: N/A; putative formula: C5H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343095 SCANS=21556 59.013901 353.0 68.991997 14.0 68.995796 496.0 71.013901 99.0 73.029602 57.0 83.013802 15.0 85.029602 75.0 87.008904 29.0 89.024498 66.0 91.055397 32.0 93.034599 29.0 95.050201 22.0 101.024597 73.0 103.0401 43.0 103.055397 14.0 105.034401 30.0 108.021599 19.0 112.985703 243.0 113.024803 14.0 117.034698 13.0 119.035004 20.0 119.050102 37.0 121.029198 33.0 122.037399 117.0 134.037399 694.0 135.045197 151.0 145.029602 81.0 146.037399 999.0 147.045303 260.0 149.060898 480.0 161.046204 27.0 161.060806 232.0 162.032806 38.0 163.0401 47.0 163.061096 14.0 164.033997 15.0 164.048004 469.0 167.071396 264.0 177.056 22.0 179.071594 933.0 180.066605 24.0 181.070404 14.0 195.066299 17.0 312.12149 57.0 313.130798 278.0 313.166412 64.0 445.209198 107.0 458.1604 21.0 461.180115 16.0 473.183807 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343096 PEPMASS=583.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 240.0586 Da; putative annotation: N/A; putative formula: C8H17O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343096 SCANS=21557 54.1968 45.0 56.0242 45.0 58.794998 41.0 59.012501 98.0 61.444901 42.0 64.828003 47.0 75.431396 46.0 89.161697 49.0 114.556602 47.0 135.043701 101.0 144.692307 55.0 174.955505 398.0 180.060303 53.0 195.065399 395.0 242.944504 148.0 269.081299 87.0 283.097687 349.0 284.104889 359.0 299.09259 65.0 329.098694 54.0 343.118713 999.0 344.124603 95.0 387.111603 110.0 419.112213 61.0 445.448792 58.0 466.506195 58.0 559.667175 60.0 583.181274 93.0 583.290283 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343097 PEPMASS=729.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.5091 Da; putative annotation: N/A; putative formula: C34H69N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:3354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343097 SCANS=21558 51.358398 405.0 59.012199 625.0 71.012398 625.0 71.232597 489.0 85.028 566.0 88.7061 516.0 93.372398 497.0 101.023003 999.0 113.022903 892.0 161.043701 701.0 198.352402 589.0 231.260803 497.0 256.795288 516.0 281.884399 624.0 401.109589 782.0 534.95752 644.0 563.826782 604.0 584.468079 594.0 643.906982 627.0 654.687073 580.0 705.058228 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343098 PEPMASS=1018.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 839.6845 Da; putative annotation: N/A; putative formula: C49H93NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343098 SCANS=21559 87.0075 146.0 89.023697 999.0 101.023499 802.0 113.023804 859.0 119.033997 333.0 143.034103 253.0 154.6436 140.0 161.045395 230.0 179.056396 285.0 243.216507 130.0 276.911102 139.0 305.042297 832.0 462.549286 188.0 648.631897 373.0 938.347778 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343099 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 84.0577 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343099 SCANS=21560 57.034199 224.0 57.034599 265.0 59.013199 354.0 59.013599 534.0 59.014 526.0 59.0145 334.0 66.791801 292.0 66.792297 256.0 71.013496 240.0 71.014099 218.0 73.028801 243.0 73.029404 311.0 73.029999 240.0 87.006897 208.0 87.007599 394.0 87.0084 576.0 87.009201 524.0 87.009903 320.0 101.0588 233.0 101.0597 401.0 101.060699 528.0 101.0616 416.0 101.062599 242.0 102.063301 267.0 102.064301 287.0 187.097794 253.0 215.090607 289.0 215.093597 296.0 217.081497 220.0 217.084503 354.0 217.087601 377.0 217.090607 252.0 260.120605 246.0 260.124512 229.0 260.148407 227.0 260.152405 416.0 260.156403 600.0 260.1604 551.0 260.164307 344.0 261.094086 313.0 261.098114 409.0 261.102112 293.0 261.130188 253.0 261.134186 323.0 261.138214 253.0 261.162201 485.0 261.166199 811.0 261.170197 999.0 261.174194 747.0 261.178192 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343100 PEPMASS=623.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 444.141 Da; putative annotation: N/A; putative formula: C17H25N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep3:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343100 SCANS=21561 83.895203 77.0 87.007401 190.0 89.023102 873.0 101.023003 806.0 113.0233 318.0 119.033798 183.0 125.023201 133.0 143.033096 143.0 161.043793 187.0 179.054398 249.0 221.065308 255.0 253.090393 199.0 323.096008 110.0 397.130005 165.0 415.141296 215.0 542.166199 92.0 577.194092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343101 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 352.1526 Da; putative annotation: N/A; putative formula: C21H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:4630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343101 SCANS=21562 55.017601 65.0 55.133499 66.0 59.012501 85.0 67.017502 125.0 68.996902 169.0 69.033096 68.0 69.953102 314.0 71.012398 278.0 72.991798 999.0 75.0075 208.0 81.033401 82.0 83.012299 104.0 83.048798 78.0 85.028198 119.0 87.007301 114.0 93.033401 161.0 95.012497 402.0 96.781197 86.0 97.028397 98.0 109.028198 267.0 111.007401 204.0 113.023399 95.0 114.035301 68.0 115.001999 93.0 121.028297 105.0 123.007202 127.0 125.022797 189.0 127.002403 84.0 135.080795 66.0 137.022705 262.0 141.714294 69.0 142.997604 73.0 145.012405 68.0 151.002304 383.0 153.019104 325.0 165.018005 116.0 165.617294 68.0 175.039307 105.0 181.014008 110.0 206.586807 66.0 208.149597 70.0 210.014603 69.0 274.510803 73.0 351.162598 85.0 459.164886 432.0 466.487091 70.0 475.149414 69.0 487.160095 725.0 505.168793 797.0 505.272491 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343102 PEPMASS=435.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 242.0493 Da; putative annotation: N/A; putative formula: C6H15N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343102 SCANS=21563 52.492599 28.0 56.133598 29.0 60.158798 34.0 85.027901 59.0 117.033401 61.0 134.036194 745.0 149.059692 119.0 173.044907 92.0 190.638504 38.0 191.054901 47.0 193.049896 999.0 200.008698 153.0 215.031998 118.0 216.238693 38.0 250.676498 40.0 259.031097 96.0 268.047913 37.0 367.102112 68.0 374.061707 42.0 389.084412 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343103 PEPMASS=377.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 40.0 eV (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343103 SCANS=21564 57.182598 155.0 57.810001 137.0 59.012501 708.0 69.3638 299.0 69.367699 917.0 69.547096 145.0 71.012398 258.0 75.007202 220.0 85.028297 153.0 96.776703 254.0 96.781898 170.0 109.063904 181.0 111.080101 271.0 129.017899 178.0 153.018295 230.0 165.526703 140.0 171.065399 180.0 187.605896 128.0 195.050003 999.0 197.0811 288.0 199.059998 536.0 212.710403 144.0 214.321396 178.0 229.966202 161.0 324.811096 152.0 333.118988 314.0 377.108093 417.0 377.146912 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343104 PEPMASS=425.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 228.0746 Da; putative annotation: N/A; putative formula: C9H12N2O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343104 SCANS=21565 121.029503 61.0 138.031998 16.0 153.055801 118.0 182.022003 88.0 197.045502 999.0 227.067001 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343105 PEPMASS=514.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 324.1065 Da; putative annotation: N/A; putative formula: C13H24O5S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343105 SCANS=21566 59.018002 223.0 89.025101 137.0 125.021202 41.0 132.044601 167.0 144.041 349.0 146.046707 132.0 146.060501 701.0 160.034302 230.0 162.058197 46.0 172.044098 382.0 188.034103 150.0 190.050293 999.0 192.998596 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343106 PEPMASS=471.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 260.0835 Da; putative annotation: N/A; putative formula: C18H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G6:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343106 SCANS=21567 59.013199 170.0 67.295799 43.0 69.034103 68.0 71.013199 170.0 73.028801 66.0 81.034103 180.0 85.0289 53.0 87.008797 50.0 89.024101 185.0 97.029198 237.0 99.008301 93.0 99.044998 169.0 101.0242 129.0 102.691704 63.0 111.008598 58.0 111.081299 140.0 113.024498 121.0 119.034698 62.0 125.096703 83.0 160.047806 48.0 173.082504 86.0 178.933899 51.0 179.107605 67.0 181.682907 53.0 183.103104 94.0 187.097305 54.0 197.060501 82.0 197.1185 156.0 199.076508 353.0 211.076508 999.0 213.092606 64.0 291.102112 101.0 309.113312 861.0 311.129395 577.0 336.558594 54.0 365.867188 70.0 471.164886 463.0 471.223999 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343107 PEPMASS=695.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 534.3044 Da; putative annotation: N/A; putative formula: C31H44N4P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A3_Peach_Peach1_170406043909:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343107 SCANS=21568 59.013401 999.0 61.987598 25.0 68.995003 55.0 69.034203 52.0 71.013397 320.0 72.992599 26.0 73.025101 32.0 73.028801 664.0 73.032799 53.0 75.502602 29.0 83.013901 193.0 85.028999 109.0 93.686996 25.0 101.0187 33.0 101.024696 648.0 111.081802 27.0 112.986 136.0 113.0252 221.0 125.024399 297.0 125.097397 137.0 131.035294 40.0 143.035202 213.0 143.353897 30.0 155.0345 103.0 159.104401 36.0 160.281693 30.0 187.098297 120.0 203.055801 179.0 209.081894 111.0 213.1138 27.0 242.675903 31.0 262.478607 27.0 265.148987 55.0 376.252991 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343108 PEPMASS=309.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 130.0648 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343108 SCANS=21569 44.999802 59.0 55.018002 59.0 59.0117 999.0 61.989101 59.0 71.012604 178.0 73.026901 118.0 75.008598 59.0 85.0243 296.0 87.0448 516.0 89.019997 237.0 90.977203 59.0 93.034302 51.0 94.724098 51.0 95.013 118.0 96.958504 178.0 99.0439 59.0 100.070396 51.0 101.055496 237.0 102.998802 51.0 106.039001 59.0 111.019501 59.0 113.021599 761.0 119.037003 59.0 121.043297 59.0 122.031799 59.0 125.022903 118.0 129.052597 433.0 134.8918 59.0 151.113205 118.0 152.083893 59.0 161.103104 178.0 162.100006 59.0 171.107407 59.0 179.107407 759.0 180.0811 118.0 189.015396 59.0 190.095093 59.0 193.169006 59.0 204.983795 59.0 209.147705 59.0 213.191299 59.0 223.091705 59.0 224.100403 59.0 224.999695 59.0 227.203705 59.0 228.209 51.0 228.489304 51.0 228.963303 51.0 309.018707 59.0 309.174286 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343109 PEPMASS=706.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 365.1382 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:6265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343109 SCANS=21570 61.9883 61.0 73.027199 61.0 89.020302 212.0 101.018997 212.0 113.021797 394.0 141.007095 61.0 142.057098 106.0 143.028595 61.0 161.044205 863.0 179.056595 999.0 191.018494 61.0 202.070496 166.0 263.071899 727.0 281.090698 212.0 303.935089 61.0 313.988708 61.0 330.984802 61.0 349.121613 45.0 358.013702 45.0 364.107605 106.0 368.122314 45.0 375.945312 45.0 382.139893 272.0 424.135803 61.0 464.899292 61.0 483.032715 106.0 496.130096 61.0 496.847198 61.0 514.063171 106.0 526.013977 166.0 526.1203 61.0 544.192627 106.0 563.964294 61.0 567.91272 61.0 568.931274 61.0 580.968079 106.0 586.196411 106.0 586.373413 61.0 588.92511 61.0 599.968506 61.0 602.898071 61.0 608.144226 61.0 609.933899 61.0 628.207275 348.0 645.889282 61.0 645.996521 61.0 646.221497 61.0 670.859924 61.0 705.975586 61.0 706.237 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343110 PEPMASS=221.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 132.0534 Da; putative annotation: N/A; putative formula: C4H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:4153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343110 SCANS=21571 58.005299 282.0 58.005699 261.0 59.012901 301.0 59.013302 355.0 59.013802 249.0 71.012497 369.0 71.013 637.0 71.013603 832.0 71.014198 648.0 71.014702 371.0 72.992104 227.0 72.992699 338.0 72.993301 304.0 78.957298 218.0 78.958 436.0 78.958702 669.0 78.959297 664.0 78.959999 420.0 83.023903 271.0 83.024597 458.0 83.025299 564.0 83.026001 412.0 83.026703 224.0 84.008102 301.0 84.008797 467.0 84.009598 449.0 84.0103 277.0 89.0233 232.0 89.024101 372.0 89.024902 393.0 89.025703 258.0 96.969002 309.0 96.969902 334.0 96.970802 214.0 101.022301 296.0 101.023201 622.0 101.0242 973.0 101.025101 977.0 101.0261 604.0 101.0271 272.0 101.033501 379.0 101.0345 706.0 101.0354 999.0 101.0364 843.0 101.037399 504.0 119.0327 204.0 119.033897 372.0 119.035103 510.0 119.036301 419.0 119.037598 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343111 PEPMASS=205.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:4132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343111 SCANS=21572 57.033901 108.0 59.012402 203.0 59.012901 382.0 59.013302 535.0 59.013699 440.0 59.014099 248.0 71.012299 145.0 71.012901 330.0 71.013496 462.0 71.014 384.0 71.014603 218.0 71.049202 121.0 71.049797 178.0 71.0504 183.0 71.050903 132.0 73.028099 156.0 73.028702 240.0 73.029297 378.0 73.0299 210.0 73.030502 115.0 83.050102 111.0 85.028503 192.0 85.029297 399.0 85.029999 385.0 85.0308 196.0 87.0084 127.0 87.009201 126.0 109.199303 104.0 115.038101 122.0 115.0392 201.0 115.040398 224.0 115.041603 178.0 145.047806 360.0 145.0495 642.0 145.051102 829.0 145.052795 609.0 145.054398 323.0 173.771194 109.0 187.054993 153.0 187.057495 355.0 187.059906 568.0 187.062302 631.0 187.064697 438.0 187.0672 231.0 205.065796 341.0 205.068604 682.0 205.071396 999.0 205.074203 870.0 205.076996 519.0 205.079803 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343112 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 126.0683 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343112 SCANS=21573 57.034302 23.0 59.013599 261.0 68.997597 22.0 71.013702 135.0 71.130203 20.0 72.992798 61.0 73.028999 19.0 75.008499 146.0 79.957199 36.0 80.964897 72.0 82.4132 20.0 85.029404 407.0 87.008698 103.0 89.024399 101.0 95.014 113.0 99.008797 194.0 103.003403 135.0 111.081497 240.0 113.016197 31.0 113.024399 999.0 115.003601 76.0 117.018898 121.0 119.050102 26.0 120.053902 21.0 124.007698 44.0 125.0243 56.0 125.060699 312.0 127.0513 38.0 128.036194 22.0 129.018906 129.0 145.061996 207.0 148.0495 22.0 149.061096 99.0 149.080307 113.0 157.014603 43.0 175.024704 137.0 175.040298 72.0 176.072006 91.0 177.056503 63.0 177.074905 436.0 193.035507 65.0 202.899094 23.0 221.045502 108.0 221.065201 408.0 257.03299 92.0 283.13031 94.0 301.023712 474.0 301.058105 67.0 301.093414 358.0 301.139587 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343113 PEPMASS=487.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309358 Coumaroyl Hexoside (isomer of 690, 692) (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:3701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343113 SCANS=21574 94.010597 10.0 119.042198 13.0 119.050201 210.0 145.029007 45.0 149.0457 17.0 163.0401 999.0 205.051102 15.0 325.092804 658.0 387.166595 24.0 389.179688 17.0 423.553802 10.0 471.968903 11.0 487.138885 45.0 487.253815 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343114 PEPMASS=517.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 315.0721 Da; putative annotation: N/A; putative formula: C9H18NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343114 SCANS=21575 76.673103 12.0 80.965599 11.0 83.658997 13.0 102.7798 13.0 103.254898 14.0 152.540298 16.0 202.078705 999.0 203.082001 108.0 225.007401 29.0 300.855194 14.0 307.921112 12.0 471.156891 21.0 499.151611 37.0 517.161194 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343115 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 158.0692 Da; putative annotation: N/A; putative formula: C6H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200518_neg_2:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343115 SCANS=21576 83.023598 12.0 85.039398 19.0 88.038902 195.0 91.053802 14.0 101.070702 17.0 111.0186 51.0 112.050201 106.0 113.034203 89.0 127.050003 13.0 130.060806 999.0 144.076706 109.0 147.0439 133.0 156.076797 33.0 164.070602 620.0 177.102493 54.0 203.081802 72.0 221.092697 10.0 231.113297 17.0 234.126694 32.0 248.139801 17.0 278.11441 771.0 292.130188 283.0 322.096893 35.0 322.139587 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343116 PEPMASS=452.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343116 SCANS=21577 59.012402 104.0 63.611198 62.0 69.033203 187.0 69.1325 126.0 69.136497 565.0 82.220703 75.0 84.044197 230.0 86.915802 62.0 96.0439 97.0 96.782097 129.0 97.028 159.0 99.9244 110.0 125.022499 106.0 126.054497 137.0 128.034103 321.0 134.407394 71.0 140.070007 93.0 168.065506 612.0 192.064804 222.0 200.055496 124.0 212.055893 438.0 236.054993 197.0 254.066193 361.0 272.076904 999.0 452.142303 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343117 PEPMASS=1101.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 922.5247 Da; putative annotation: N/A; putative formula: C57H70N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8421:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343117 SCANS=21578 83.011101 114.0 85.029297 126.0 89.023201 295.0 95.011703 88.0 101.021896 137.0 113.023102 321.0 115.040298 41.0 119.031898 105.0 123.0047 35.0 123.050201 33.0 125.020401 134.0 127.0401 34.0 131.032303 340.0 143.032394 220.0 145.048096 133.0 159.017105 49.0 161.043793 281.0 162.039902 54.0 178.8517 45.0 179.051605 171.0 191.052505 81.0 203.060501 68.0 221.061401 198.0 233.061707 60.0 237.057205 33.0 263.076813 240.0 293.076202 29.0 293.377808 32.0 302.976593 38.0 323.097595 145.0 324.112 34.0 338.955109 37.0 420.987915 32.0 496.361115 40.0 523.958008 38.0 575.978088 52.0 655.37738 29.0 731.437317 231.0 732.472778 87.0 761.419617 38.0 876.517822 45.0 891.870789 30.0 909.481079 56.0 915.287292 34.0 923.5 46.0 1055.54248 999.0 1055.948608 30.0 1056.335815 30.0 1056.553101 424.0 1057.559692 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343118 PEPMASS=1287.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1126.6012 Da; putative annotation: N/A; putative formula: C52H86N8O19) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8234:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343118 SCANS=21579 73.030602 134.0 83.052299 131.0 89.026199 101.0 95.015602 161.0 99.043602 835.0 101.020897 609.0 109.029999 80.0 113.022903 438.0 127.039703 132.0 130.781204 86.0 143.035095 81.0 151.037903 75.0 159.039505 175.0 161.046494 999.0 162.045197 64.0 177.054703 72.0 205.039093 92.0 221.083099 90.0 231.005203 88.0 433.168915 87.0 508.229401 57.0 611.278992 106.0 695.316223 111.0 721.355713 69.0 902.531128 98.0 919.469971 59.0 937.483887 102.0 937.541504 104.0 939.525574 108.0 979.553528 53.0 1019.538818 78.0 1046.575806 66.0 1080.053711 104.0 1081.545776 430.0 1082.560425 265.0 1099.566162 278.0 1100.563232 99.0 1117.58313 70.0 1123.578491 69.0 1140.04541 85.0 1141.54895 167.0 1143.550171 69.0 1145.644775 72.0 1159.573608 199.0 1181.530396 71.0 1181.61438 436.0 1241.63501 626.0 1242.644165 148.0 1242.71521 135.0 1243.670654 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343119 PEPMASS=575.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 364.0924 Da; putative annotation: N/A; putative formula: C14H21O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343119 SCANS=21580 59.0131 214.0 68.994904 48.0 71.013 222.0 85.028801 51.0 89.024101 57.0 97.029404 39.0 101.024399 63.0 112.985397 102.0 113.024597 39.0 115.039803 89.0 119.034798 13.0 125.0242 15.0 167.035095 67.0 199.077499 51.0 211.076706 207.0 212.084396 44.0 213.092606 75.0 237.993195 10.0 241.087296 128.0 244.076401 14.0 251.107803 11.0 267.104797 18.0 271.098389 126.0 309.110504 11.0 327.123993 121.0 345.138397 30.0 367.118011 34.0 461.12619 12.0 507.189209 999.0 529.169312 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343120 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097055_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343120 SCANS=21581 57.033001 93.0 59.012402 438.0 69.032997 43.0 71.012398 359.0 72.991699 293.0 73.028099 290.0 75.007401 342.0 78.957397 203.0 85.028099 526.0 87.007401 320.0 89.023102 280.0 92.533203 46.0 96.958603 999.0 96.968201 60.0 97.028099 73.0 99.007401 232.0 101.023003 341.0 103.038597 114.0 105.018097 84.0 111.007202 65.0 113.023102 401.0 119.033302 121.0 125.022903 57.0 127.002502 77.0 129.018097 495.0 131.033401 286.0 136.938507 52.0 139.002808 42.0 141.018005 110.0 143.033997 49.0 147.028702 473.0 152.916199 164.0 157.013199 116.0 159.028595 116.0 171.028503 52.0 175.023804 136.0 179.055298 46.0 192.9272 56.0 193.050095 63.0 194.927399 53.0 207.051102 357.0 216.907303 45.0 221.045197 77.0 222.931793 82.0 240.933502 52.0 254.867905 99.0 291.07309 71.0 327.036102 93.0 327.09671 614.0 327.183289 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343121 PEPMASS=453.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 256.0583 Da; putative annotation: N/A; putative formula: C11H12O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343121 SCANS=21582 55.017601 25.0 59.012501 44.0 71.012497 189.0 72.991898 18.0 73.028099 28.0 83.012497 61.0 85.028099 31.0 87.007401 56.0 89.023003 33.0 95.012497 18.0 96.9916 20.0 99.007301 24.0 101.023102 81.0 109.028297 27.0 111.007401 533.0 113.023003 74.0 121.028198 133.0 123.0075 55.0 125.023102 20.0 127.002197 34.0 135.044006 20.0 136.987106 27.0 137.023193 150.0 137.994705 21.0 138.031006 56.0 139.002396 58.0 139.0392 22.0 153.018402 69.0 153.054596 293.0 154.025894 17.0 155.034195 21.0 165.018402 17.0 166.997498 103.0 179.033707 18.0 181.013199 207.0 182.021103 384.0 183.029007 143.0 195.028702 17.0 196.036804 55.0 197.044601 999.0 198.047607 21.0 211.060806 45.0 225.039505 32.0 229.0616 22.0 251.055603 61.0 311.040497 39.0 326.063812 154.0 341.087311 263.0 438.079315 46.0 453.102386 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343122 PEPMASS=428.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 279.0036 Da; putative annotation: N/A; putative formula: C13H5N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:7676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343122 SCANS=21583 59.013 373.0 71.0131 335.0 73.028801 102.0 75.008202 62.0 85.028999 122.0 89.023903 424.0 91.914101 61.0 95.013496 141.0 99.008499 63.0 101.024101 486.0 107.013603 60.0 111.008499 75.0 113.0243 307.0 119.035004 161.0 123.008598 288.0 125.0242 499.0 126.027603 47.0 131.034897 557.0 139.003403 84.0 161.045197 197.0 165.019302 52.0 166.998306 88.0 169.014099 999.0 170.0177 81.0 179.056107 72.0 201.113495 49.0 203.107803 207.0 204.006699 47.0 208.002106 56.0 209.009094 134.0 217.014893 85.0 249.040298 73.0 249.134201 921.0 250.137802 264.0 274.011597 73.0 275.019287 306.0 275.991089 61.0 276.023102 66.0 291.014404 100.0 300.998993 501.0 302.002686 93.0 336.030701 147.0 374.029114 57.0 381.177094 104.0 390.04129 136.0 391.028687 54.0 396.022614 53.0 412.035309 203.0 412.537292 79.0 428.047211 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343123 PEPMASS=803.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 544.4895 Da; putative annotation: N/A; putative formula: C37H60N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2hi_neg:scan:9957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343123 SCANS=21584 61.278 126.0 75.8041 137.0 78.957603 598.0 86.112999 195.0 88.405197 167.0 92.2174 999.0 94.763496 131.0 96.967796 197.0 163.617294 154.0 206.0755 159.0 241.009094 299.0 563.482178 214.0 641.466919 201.0 647.333008 162.0 683.467773 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343124 PEPMASS=473.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 104.0628 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ118_neg_1:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343124 SCANS=21585 57.033501 405.0 59.012901 668.0 69.033501 195.0 71.012901 295.0 72.992104 632.0 73.028397 338.0 75.007896 256.0 79.9561 218.0 80.964104 423.0 83.049202 179.0 85.028297 415.0 87.007599 504.0 87.043999 183.0 96.959 245.0 97.028297 237.0 97.064796 244.0 99.007599 367.0 99.044197 368.0 101.0233 212.0 107.049004 184.0 111.044098 269.0 111.080498 189.0 113.023499 250.0 115.038803 285.0 121.064697 242.0 123.0438 346.0 123.080597 266.0 125.022903 249.0 125.059799 377.0 135.080597 301.0 137.059998 275.0 137.096207 200.0 139.039001 222.0 139.0755 254.0 151.076096 209.0 163.075104 166.0 163.112 176.0 165.055298 219.0 165.091095 196.0 167.070694 240.0 175.112595 175.0 217.123306 172.0 218.189102 999.0 303.154205 238.0 367.134399 182.0 411.127014 232.0 429.132996 174.0 455.142303 175.0 473.1073 658.0 473.164001 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343125 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 194.0948 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N11_neg_2:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343125 SCANS=21586 57.0336 332.0 59.012901 707.0 69.033699 235.0 71.012703 366.0 71.049004 235.0 72.991997 391.0 73.028503 451.0 75.007698 338.0 78.917999 949.0 79.956299 358.0 80.915901 999.0 80.964302 755.0 83.049301 254.0 85.028297 652.0 87.008003 740.0 87.044197 365.0 89.023399 240.0 96.959198 445.0 97.028603 345.0 99.007896 235.0 99.044098 496.0 101.023201 263.0 109.028702 198.0 109.064697 242.0 111.044098 475.0 113.023201 229.0 113.059799 331.0 117.018501 181.0 123.044197 419.0 123.081001 222.0 125.060097 332.0 127.0392 269.0 135.043304 192.0 135.080994 219.0 137.059998 426.0 139.039001 303.0 139.076096 282.0 141.054901 228.0 151.076096 276.0 153.054504 243.0 163.076904 191.0 175.076294 195.0 177.091507 327.0 181.087097 186.0 193.086304 218.0 225.012497 200.0 305.102386 184.0 339.145386 315.0 385.100311 866.0 385.152893 930.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343126 PEPMASS=381.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.1677 Da; putative annotation: N/A; putative formula: C14H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343126 SCANS=21587 71.012299 99.0 73.027901 27.0 75.007202 99.0 85.027901 222.0 87.007202 47.0 89.022903 43.0 93.032997 30.0 95.012299 91.0 96.958603 43.0 99.007401 89.0 103.0019 30.0 110.039902 22.0 111.007401 69.0 113.022903 376.0 117.017799 63.0 118.698402 26.0 137.022598 30.0 175.023804 114.0 205.158905 999.0 205.178299 53.0 293.185486 28.0 328.479095 27.0 380.979095 41.0 381.191498 494.0 381.230408 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343127 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 81.9121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ100:scan:23463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343127 SCANS=21588 64.954102 243.0 64.954697 304.0 64.955299 332.0 64.955902 295.0 64.956596 190.0 115.918602 135.0 115.920097 282.0 115.9216 360.0 115.923103 314.0 115.924599 185.0 150.024399 152.0 150.026703 292.0 150.0289 378.0 150.031097 354.0 150.033295 232.0 175.936905 158.0 175.939697 340.0 175.942505 440.0 175.945297 392.0 175.948105 240.0 187.932098 107.0 187.935196 292.0 187.938293 681.0 187.941406 999.0 187.944504 871.0 187.947601 390.0 187.950699 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343128 PEPMASS=495.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 275.1011 Da; putative annotation: N/A; putative formula: C11H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:3899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343128 SCANS=21589 71.010201 142.0 79.955399 38.0 89.025002 999.0 100.041298 379.0 101.021202 106.0 109.0196 44.0 112.041397 289.0 124.040398 234.0 140.031906 50.0 142.051102 426.0 166.051193 488.0 170.092407 219.0 184.060104 228.0 202.070694 239.0 270.877991 277.0 274.091888 836.0 274.101593 279.0 334.117493 846.0 358.830414 239.0 412.827301 641.0 434.809814 702.0 458.793915 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343129 PEPMASS=635.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 444.0987 Da; putative annotation: N/A; putative formula: C23H17N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:7174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343129 SCANS=21590 119.050102 13.0 161.0242 14.0 163.039902 144.0 164.043198 15.0 169.014099 41.0 191.056 999.0 192.059296 81.0 353.087585 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343130 PEPMASS=332.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 164.0593 Da; putative annotation: N/A; putative formula: C8H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_EinspuelQC_1:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343130 SCANS=21591 83.023598 27.0 84.009598 27.0 91.053398 38.0 94.030701 29.0 107.035896 71.0 108.0429 20.0 112.021599 10.0 113.035301 425.0 121.051697 11.0 122.058998 283.0 125.037399 55.0 126.067902 22.0 135.030701 74.0 138.055496 104.0 150.055405 926.0 163.0065 13.0 163.063797 13.0 166.0495 171.0 168.066406 999.0 242.093796 474.0 272.105103 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343131 PEPMASS=867.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 676.468 Da; putative annotation: N/A; putative formula: C36H69O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:4263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343131 SCANS=21592 70.088799 20.0 71.012604 336.0 73.028198 48.0 73.958801 18.0 85.028297 175.0 87.0075 40.0 89.023201 291.0 95.012703 22.0 96.923302 67.0 97.016403 21.0 97.028297 28.0 99.007599 30.0 101.0233 413.0 113.023399 234.0 126.273903 19.0 128.348907 20.0 131.033905 20.0 139.039001 21.0 140.0569 28.0 146.060394 255.0 149.033798 25.0 150.041397 48.0 159.081299 23.0 166.072495 25.0 167.5401 18.0 173.082397 29.0 178.072601 211.0 181.079697 21.0 186.091904 40.0 191.055603 999.0 206.104507 186.0 212.4711 22.0 242.849594 23.0 254.092606 102.0 265.301514 21.0 296.101898 83.0 309.1474 39.0 309.279602 206.0 323.161285 188.0 336.052307 24.0 365.1716 210.0 450.412598 23.0 538.78241 23.0 613.383728 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343132 PEPMASS=407.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 228.0394 Da; putative annotation: N/A; putative formula: C9H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343132 SCANS=21593 71.014099 481.0 72.993401 47.0 75.009003 35.0 85.030098 41.0 85.316704 18.0 87.0093 327.0 89.025101 599.0 89.030197 34.0 97.030602 23.0 99.009804 82.0 101.025398 506.0 111.010399 22.0 113.025703 230.0 114.620399 21.0 115.005203 30.0 117.020302 78.0 119.036201 215.0 121.7276 18.0 125.025002 28.0 129.020203 20.0 131.0354 77.0 141.019699 32.0 143.035004 43.0 147.968002 18.0 149.045593 90.0 150.783997 20.0 157.013199 35.0 159.028595 29.0 161.044907 36.0 177.0392 22.0 179.054398 207.0 191.055695 46.0 209.574493 20.0 215.031693 39.0 216.074402 18.0 245.045502 27.0 371.119598 999.0 407.095612 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343133 PEPMASS=388.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 168.0195 Da; putative annotation: N/A; putative formula: C5H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343133 SCANS=21594 59.012402 198.0 65.050201 239.0 65.697899 209.0 89.0233 412.0 92.660103 462.0 100.038902 322.0 101.023499 451.0 101.1334 199.0 113.023102 387.0 119.033897 999.0 128.293793 206.0 144.974503 221.0 149.0448 357.0 158.979202 259.0 166.016296 274.0 185.340607 222.0 202.071304 241.0 262.091705 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343134 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 82.0421 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_1:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343134 SCANS=21595 56.308899 73.0 59.012798 999.0 69.033501 113.0 71.920097 83.0 73.028603 117.0 78.559998 88.0 79.956398 81.0 80.964401 103.0 81.033699 166.0 83.049301 626.0 85.028397 133.0 87.008102 139.0 87.0439 85.0 89.869202 80.0 96.258301 80.0 97.028702 132.0 97.064796 663.0 98.036499 86.0 99.043999 245.0 101.023697 191.0 111.080299 113.0 121.064598 122.0 125.059898 96.0 137.343094 90.0 139.075699 758.0 141.055298 104.0 152.166702 94.0 155.428696 80.0 157.064499 103.0 157.076797 292.0 175.587296 84.0 201.069107 150.0 201.089401 172.0 202.0867 127.0 204.991898 82.0 205.760498 80.0 219.239395 341.0 227.1082 105.0 230.052307 86.0 245.047501 524.0 245.080002 105.0 245.098694 251.0 245.123795 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343135 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 218.1671 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343135 SCANS=21596 57.033501 347.0 58.940102 128.0 59.012798 738.0 69.033401 159.0 71.013 251.0 71.049202 195.0 72.991898 464.0 73.028503 254.0 75.007698 293.0 79.9561 158.0 83.049004 168.0 85.028397 245.0 85.064301 154.0 87.007698 235.0 87.0439 260.0 95.049301 179.0 96.968102 137.0 97.028099 249.0 97.0644 173.0 99.007797 274.0 99.044098 141.0 111.043602 169.0 113.023697 171.0 113.059097 157.0 115.038399 147.0 125.059601 161.0 127.074898 132.0 135.080399 136.0 177.128906 149.0 193.084198 152.0 217.156998 999.0 219.175095 178.0 245.155106 142.0 247.1353 127.0 271.168213 164.0 273.185303 143.0 289.179413 166.0 291.196411 232.0 303.297791 209.0 307.1922 259.0 307.22821 178.0 309.115295 131.0 329.232697 163.0 333.209808 168.0 335.184814 156.0 351.175995 283.0 351.216888 631.0 353.191803 164.0 395.166992 493.0 395.208893 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343136 PEPMASS=539.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 170.0738 Da; putative annotation: N/A; putative formula: C5H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ118_neg_1:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343136 SCANS=21597 57.0336 305.0 59.013 533.0 71.012901 335.0 71.0495 209.0 72.992203 631.0 73.028503 291.0 75.007896 235.0 79.9561 150.0 80.964203 176.0 83.0494 167.0 85.028397 282.0 87.007797 320.0 95.049301 259.0 96.959099 694.0 97.028801 208.0 99.044098 150.0 109.065201 314.0 111.044601 166.0 113.023499 231.0 115.038902 179.0 116.927803 240.0 121.064796 256.0 123.080597 201.0 125.023399 175.0 125.059898 209.0 135.080399 211.0 137.060196 216.0 139.039597 193.0 149.097504 158.0 161.096893 154.0 163.076004 164.0 175.075607 212.0 175.112396 152.0 179.107193 148.0 187.076706 203.0 189.091797 159.0 205.087097 167.0 213.130203 152.0 217.125198 159.0 225.169403 295.0 271.133606 161.0 319.191406 150.0 345.172089 158.0 389.159607 179.0 433.144012 154.0 451.162109 235.0 477.14621 249.0 495.143494 286.0 521.162415 147.0 539.179016 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343137 PEPMASS=529.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ118_neg_1:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343137 SCANS=21598 57.0336 266.0 59.012901 672.0 69.033302 171.0 71.012802 402.0 71.049004 166.0 72.991997 618.0 73.028297 308.0 75.007797 220.0 79.9561 353.0 80.964104 379.0 83.049301 272.0 85.028397 367.0 87.007797 645.0 87.044601 229.0 95.049301 257.0 96.959099 431.0 97.028297 206.0 97.064598 249.0 99.043999 292.0 101.023102 316.0 107.049301 201.0 109.064598 315.0 111.0439 238.0 113.023102 373.0 113.0597 190.0 115.039299 220.0 121.064102 274.0 123.044197 296.0 123.081001 168.0 125.023102 356.0 125.0597 308.0 127.0383 194.0 129.054504 201.0 135.080994 269.0 137.059906 271.0 137.0961 167.0 139.074997 165.0 141.054398 196.0 153.054504 253.0 177.090393 259.0 179.071396 175.0 197.081406 201.0 221.180893 277.0 221.205597 342.0 303.166199 246.0 423.165192 246.0 441.17099 181.0 485.168213 315.0 511.142395 219.0 529.170227 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343138 PEPMASS=1123.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 562.4926 Da; putative annotation: N/A; putative formula: C32H62N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Hilic_Neg:scan:4023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343138 SCANS=21599 109.499901 16.0 112.755798 17.0 119.649597 17.0 120.388702 16.0 122.390701 16.0 124.457001 16.0 127.702103 17.0 128.538803 19.0 145.196899 20.0 147.282501 18.0 147.290802 32.0 147.300598 45.0 147.309906 94.0 147.320206 55.0 147.329193 45.0 147.337799 29.0 173.402298 117.0 173.411804 56.0 176.452896 22.0 183.353806 23.0 188.525406 20.0 193.699493 19.0 198.657196 25.0 247.596802 26.0 279.231415 390.0 279.816498 27.0 281.247101 999.0 297.241913 98.0 299.256805 27.0 498.17691 24.0 561.436096 52.0 561.485901 933.0 790.049316 30.0 828.108582 27.0 888.953918 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343139 PEPMASS=411.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 218.0948 Da; putative annotation: N/A; putative formula: C6H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_089:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343139 SCANS=21600 57.033501 719.0 59.012798 999.0 69.033501 251.0 71.013397 353.0 72.991898 873.0 73.028503 448.0 75.007599 212.0 81.033096 262.0 83.049698 294.0 84.8246 186.0 85.028603 253.0 87.007301 613.0 87.044403 239.0 95.048599 354.0 97.028603 232.0 99.007797 242.0 107.049301 294.0 109.064102 267.0 111.006798 209.0 111.044197 530.0 113.022903 496.0 115.038696 248.0 116.9263 233.0 121.065002 328.0 123.043098 389.0 123.0793 218.0 125.0233 198.0 135.0811 235.0 147.079498 308.0 149.058701 203.0 161.094101 244.0 163.0755 205.0 163.107193 188.0 173.096695 448.0 173.130096 234.0 175.076599 266.0 177.092102 199.0 183.458405 196.0 187.112106 291.0 191.107407 385.0 193.088898 212.0 199.111404 265.0 205.087006 262.0 217.122604 713.0 219.103897 296.0 233.123001 206.0 235.096298 246.0 261.112213 451.0 305.100586 196.0 411.109802 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343140 PEPMASS=999.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 806.3739 Da; putative annotation: N/A; putative formula: C48H46N12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-SA3-CC:scan:9956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343140 SCANS=21601 71.012199 135.0 72.991501 245.0 81.342697 73.0 84.141098 64.0 85.027901 310.0 87.638901 101.0 89.1623 69.0 92.106598 302.0 92.112999 164.0 95.012497 96.0 101.023003 116.0 113.022903 999.0 116.9814 86.0 175.024399 273.0 187.886505 74.0 193.0345 187.0 237.271896 76.0 277.21759 86.0 341.233093 276.0 429.306793 84.0 553.463013 88.0 666.201172 79.0 765.153625 88.0 776.368896 102.0 965.135315 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343141 PEPMASS=180.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 27.0214 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343141 SCANS=21602 57.017899 123.0 57.075401 151.0 58.028702 103.0 62.102299 103.0 62.996899 101.0 64.038597 110.0 65.013397 120.0 65.997398 431.0 66.033699 119.0 67.029099 181.0 67.274002 112.0 68.013 999.0 73.502502 110.0 81.044601 387.0 83.023697 289.0 83.471001 120.0 84.007896 685.0 95.023804 322.0 96.008003 164.0 98.023499 189.0 103.117104 131.0 103.918602 146.0 107.023804 268.0 109.039398 550.0 111.0186 136.0 113.234596 110.0 113.576103 109.0 122.035004 134.0 125.034302 228.0 130.364395 122.0 133.394501 105.0 134.071106 131.0 137.034393 197.0 139.908096 113.0 143.371994 125.0 153.029297 335.0 174.851898 123.0 180.041107 257.0 180.077194 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343142 PEPMASS=395.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 128.0514 Da; putative annotation: N/A; putative formula: C4H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep1:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343142 SCANS=21603 59.012299 193.0 59.3097 103.0 61.9869 171.0 71.012398 194.0 72.031303 107.0 72.991501 320.0 73.027901 232.0 75.007301 111.0 78.957703 138.0 80.963699 235.0 85.027901 205.0 87.007301 722.0 89.022797 106.0 96.9683 128.0 97.027901 174.0 99.007401 186.0 100.039101 140.0 101.023003 330.0 109.028297 112.0 111.007797 159.0 112.039398 132.0 113.023201 187.0 121.0271 118.0 124.039001 147.0 125.023804 115.0 126.064301 101.0 127.038597 206.0 129.018204 387.0 143.033997 285.0 146.937103 230.0 146.9599 104.0 190.927505 215.0 202.087402 129.0 214.658203 117.0 227.106995 127.0 289.120209 180.0 304.323608 121.0 307.129089 186.0 327.038696 179.0 327.076508 142.0 330.980713 391.0 333.105804 133.0 337.466003 120.0 348.286407 107.0 351.075409 237.0 351.119293 424.0 359.093994 109.0 377.100586 134.0 395.057312 497.0 395.10791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343143 PEPMASS=228.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:3435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343143 SCANS=21604 54.012901 93.0 55.145401 81.0 55.417198 74.0 62.507801 74.0 64.161301 88.0 67.228104 91.0 68.997803 138.0 70.1642 79.0 94.503799 76.0 103.920097 103.0 110.387703 92.0 119.011497 82.0 131.984299 103.0 144.045197 404.0 147.044998 252.0 171.032394 632.0 172.040405 999.0 199.027206 896.0 200.0354 208.0 209.442993 82.0 215.746094 86.0 228.0298 497.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343144 PEPMASS=410.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 215.0736 Da; putative annotation: N/A; putative formula: C16H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343144 SCANS=21605 55.948299 237.0 58.866299 202.0 59.013599 453.0 71.013901 297.0 72.993202 425.0 75.008904 424.0 78.959297 330.0 83.4207 234.0 85.0298 256.0 85.184799 220.0 86.0252 999.0 90.270401 221.0 91.989502 347.0 177.751495 271.0 179.1595 245.0 195.052704 271.0 352.903198 271.0 399.978912 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343145 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-2-E219_IR002_373:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343145 SCANS=21606 59.0121 999.0 71.012001 803.0 77.861 360.0 78.915398 357.0 86.601303 461.0 86.725304 398.0 89.023003 619.0 95.053703 374.0 113.022797 470.0 113.931198 519.0 125.271698 388.0 125.995499 431.0 195.372406 547.0 215.032593 454.0 341.109894 942.0 377.086304 793.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343146 PEPMASS=717.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 568.1545 Da; putative annotation: N/A; putative formula: C27H29N4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096944_n:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343146 SCANS=21607 51.947601 211.0 58.5569 247.0 59.012299 999.0 59.685699 229.0 62.447601 210.0 71.012497 449.0 72.344597 255.0 75.019501 258.0 76.811302 244.0 86.825302 245.0 89.023003 640.0 91.336502 251.0 101.023003 505.0 119.034203 391.0 119.2528 307.0 131.039307 334.0 145.060303 666.0 164.852097 289.0 178.425507 266.0 255.1353 501.0 378.286194 315.0 419.17041 404.0 447.997986 302.0 574.482422 308.0 581.223999 588.0 603.210388 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343147 PEPMASS=450.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 275.1524 Da; putative annotation: N/A; putative formula: C16H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343147 SCANS=21608 50.8022 159.0 52.256199 172.0 54.034698 175.0 54.052399 173.0 59.012402 677.0 71.012299 583.0 72.991699 251.0 75.007401 296.0 85.028 819.0 95.012299 304.0 96.798798 223.0 96.959297 315.0 99.007103 363.0 113.023003 828.0 115.002296 358.0 117.018402 324.0 121.028099 538.0 129.760605 202.0 136.203796 215.0 137.172302 212.0 152.106903 999.0 191.055099 245.0 274.145203 549.0 352.165894 345.0 417.474213 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343148 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P7E:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343148 SCANS=21609 83.813499 17.0 88.869202 16.0 96.139397 18.0 101.0392 25.0 110.585602 17.0 116.026497 102.0 117.034401 101.0 132.406296 19.0 143.049805 145.0 144.021103 54.0 145.029205 269.0 158.036804 68.0 159.044998 630.0 173.458099 206.0 187.039795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343149 PEPMASS=292.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 28.9698 Da; putative annotation: N/A; putative formula: C13H18N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_7hr_1_PLipid_044_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343149 SCANS=21610 115.530403 133.0 130.839401 102.0 147.273193 153.0 205.162598 115.0 210.238007 112.0 220.098404 86.0 221.044296 59.0 229.959793 113.0 232.004593 999.0 233.020294 645.0 246.956894 220.0 249.206604 197.0 250.117599 93.0 263.058289 205.0 264.215698 153.0 265.288788 77.0 273.164886 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343150 PEPMASS=971.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 810.4409 Da; putative annotation: N/A; putative formula: C56H54N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343150 SCANS=21611 71.0121 999.0 73.028 278.0 75.007401 456.0 83.012299 173.0 85.028 726.0 87.007599 315.0 89.023003 241.0 92.0886 156.0 95.012199 276.0 99.006897 818.0 100.376999 140.0 101.023598 433.0 113.023399 634.0 115.039001 326.0 130.150406 132.0 130.591797 151.0 143.034302 244.0 144.440399 167.0 214.266098 144.0 223.338501 164.0 294.312103 146.0 406.118286 173.0 437.238892 165.0 613.009583 164.0 720.536072 189.0 971.497925 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343151 PEPMASS=605.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 264.0865 Da; putative annotation: N/A; putative formula: C12H16N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343151 SCANS=21612 59.015099 98.0 71.012398 31.0 89.023697 69.0 101.023903 37.0 113.023598 39.0 143.032593 22.0 161.045105 87.0 179.053894 219.0 221.065201 771.0 341.110992 387.0 383.103302 107.0 383.116211 98.0 404.112915 128.0 434.142212 228.0 515.167786 362.0 515.673218 41.0 545.161011 85.0 545.177795 999.0 605.321472 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343152 PEPMASS=514.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 365.8485 Da; putative annotation: N/A; putative formula: C10H8O-1P2S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301371_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_1_Neg:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343152 SCANS=21613 52.401299 268.0 59.0131 641.0 71.012901 721.0 71.057602 270.0 73.028801 319.0 76.564102 250.0 85.028603 556.0 86.023003 240.0 87.008102 346.0 89.023499 342.0 96.721802 272.0 97.303497 269.0 98.024002 310.0 100.0392 279.0 100.925797 222.0 101.023598 627.0 101.7649 241.0 113.023499 762.0 115.039299 345.0 122.251602 259.0 125.024399 345.0 127.0401 303.0 129.019501 354.0 131.033905 275.0 132.907806 259.0 174.956299 370.0 216.838699 270.0 221.670502 999.0 230.424103 263.0 366.325714 263.0 424.989197 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343153 PEPMASS=427.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 234.0745 Da; putative annotation: N/A; putative formula: C12H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343153 SCANS=21614 52.483002 141.0 59.0135 496.0 61.389099 155.0 62.636299 215.0 71.013702 321.0 72.992996 254.0 73.8769 158.0 85.029099 545.0 87.008499 539.0 87.188599 169.0 113.024002 999.0 130.141693 212.0 143.033493 252.0 146.482498 205.0 175.025208 217.0 178.2612 180.0 192.559906 212.0 210.638397 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343154 PEPMASS=589.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 410.1067 Da; putative annotation: N/A; putative formula: C18H23N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343154 SCANS=21615 56.352901 14.0 57.034302 25.0 59.0135 57.0 71.013496 62.0 71.017502 18.0 73.029198 115.0 75.0084 179.0 81.0345 25.0 83.013702 19.0 85.029198 197.0 87.008003 22.0 89.024101 710.0 89.030602 24.0 89.336098 15.0 95.013496 82.0 97.029297 45.0 98.282097 17.0 99.008499 129.0 99.044998 22.0 101.024002 104.0 113.024002 715.0 113.033302 23.0 125.0243 26.0 129.018295 19.0 131.034897 47.0 143.0345 83.0 145.041199 16.0 161.045502 134.0 169.475204 16.0 173.044998 23.0 175.024796 78.0 179.055893 999.0 191.055603 31.0 215.133301 16.0 220.947693 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343155 PEPMASS=498.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 141.7499 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097147_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343155 SCANS=21616 53.195499 124.0 54.956402 92.0 57.596401 110.0 59.012199 261.0 68.616898 117.0 69.431503 121.0 69.4589 121.0 70.743797 112.0 71.012299 408.0 72.9916 609.0 73.027901 146.0 73.07 109.0 75.007103 302.0 85.028 186.0 87.006699 124.0 89.022598 187.0 96.958702 773.0 97.028099 155.0 99.007698 165.0 101.023102 412.0 102.955101 119.0 107.639297 115.0 111.007401 130.0 113.022903 755.0 129.018005 183.0 131.270996 118.0 139.001602 163.0 143.034103 182.0 157.012802 297.0 159.029297 143.0 161.044495 227.0 180.108505 121.0 186.928497 999.0 216.906296 146.0 221.066299 160.0 228.918396 142.0 260.874115 266.0 278.914612 277.0 294.890686 202.0 357.10321 247.0 464.396912 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343156 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 326.189 Da; putative annotation: 11-Nor-9-carboxy-.DELTA.9-tetrahydrocannabinol; putative formula: C21H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_148NEG:scan:5891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343156 SCANS=21617 71.014198 50.0 75.009102 14.0 83.014099 10.0 85.029999 384.0 87.009201 26.0 89.024902 38.0 95.014397 178.0 96.960602 62.0 99.0093 84.0 101.025002 32.0 103.004303 54.0 113.025002 959.0 115.004402 44.0 117.019997 24.0 129.020096 22.0 131.035797 46.0 133.015106 46.0 157.015305 22.0 173.473602 16.0 175.026001 262.0 179.108795 22.0 191.108902 24.0 193.036697 638.0 245.156601 63.0 255.235107 33.0 297.18811 34.0 299.203796 910.0 325.183502 122.0 343.194 999.0 343.251312 30.0 343.287292 17.0 448.310303 82.0 475.237396 19.0 475.419312 12.0 501.3974 24.0 510.256714 195.0 511.260315 16.0 519.227417 891.0 519.281616 82.0 519.315125 78.0 519.408325 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343157 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 132.043 Da; putative annotation: LYXOSE; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:6373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343157 SCANS=21618 59.015999 250.0 61.9837 250.0 70.028503 214.0 71.0093 250.0 79.955498 214.0 85.027496 214.0 89.022102 500.0 91.022202 214.0 101.021202 749.0 102.045097 214.0 113.024498 250.0 115.033997 214.0 119.032501 250.0 136.011002 214.0 136.999496 214.0 141.009293 250.0 143.0392 214.0 149.041 214.0 153.997192 214.0 155.939194 214.0 157.052094 214.0 161.039902 500.0 169.063202 214.0 179.048706 999.0 180.533707 214.0 181.055206 214.0 183.070999 214.0 193.092697 214.0 195.064301 214.0 196.998596 214.0 200.945602 214.0 204.969894 250.0 221.065002 500.0 246.979294 749.0 286.979187 250.0 308.957214 250.0 341.082489 250.0 351.15921 214.0 352.865204 250.0 366.901794 250.0 372.037201 214.0 372.880707 214.0 375.1203 214.0 383.113403 999.0 389.3638 214.0 393.205811 214.0 413.107086 214.0 413.269897 214.0 429.077789 214.0 473.049408 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343158 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0372 Da; putative annotation: 2-HYDROXYBUTYRATE; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_011:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343158 SCANS=21619 57.033699 471.0 59.012798 999.0 60.878201 300.0 71.013 567.0 73.028503 630.0 75.007896 379.0 78.958199 501.0 85.0289 441.0 87.007698 669.0 135.986404 274.0 147.758896 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343159 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 148.0742 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D128_NEG:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343159 SCANS=21620 62.3862 107.0 63.053699 109.0 66.3936 113.0 67.6716 106.0 71.0131 496.0 71.738701 109.0 73.028801 250.0 74.458199 98.0 74.940201 98.0 78.7855 96.0 80.713303 109.0 83.013199 134.0 84.006599 113.0 85.028702 320.0 87.008202 235.0 88.197899 110.0 101.023697 679.0 112.156898 111.0 113.023804 538.0 118.871399 98.0 135.707993 117.0 159.0289 283.0 159.065598 257.0 161.044907 999.0 204.413101 119.0 211.632294 110.0 249.096802 718.0 291.194885 312.0 292.792297 113.0 305.688385 109.0 309.170288 304.0 309.2052 590.0 309.277496 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343160 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 150.0319 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343160 SCANS=21621 59.012699 325.0 66.197403 115.0 71.012802 281.0 71.908997 110.0 74.023598 241.0 75.007797 230.0 85.028 168.0 87.007896 140.0 88.0392 458.0 89.023499 226.0 94.0289 208.0 99.0075 196.0 114.8255 109.0 116.070396 139.0 128.0345 215.0 129.018204 421.0 130.086304 423.0 130.569 110.0 131.033997 143.0 165.055298 159.0 167.034103 999.0 168.065002 174.0 177.039993 588.0 195.049896 345.0 197.377594 117.0 221.356598 199.0 243.098297 273.0 257.114288 370.0 301.140411 153.0 306.20639 125.0 309.144592 204.0 310.148712 148.0 327.104187 134.0 344.181396 283.0 345.081604 320.0 345.158386 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343161 PEPMASS=932.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 750.9516 Da; putative annotation: N/A; putative formula: C27H17N3O15S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:11832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343161 SCANS=21622 65.950798 239.0 71.012802 412.0 73.028397 267.0 74.208298 202.0 76.812202 262.0 82.740601 206.0 89.023102 708.0 90.743202 214.0 100.039703 312.0 101.023399 999.0 113.023201 850.0 116.927498 772.0 119.033699 417.0 154.049606 483.0 161.044907 270.0 162.500305 271.0 163.060104 807.0 184.060501 262.0 223.660294 225.0 247.081604 759.0 436.377014 785.0 459.298706 266.0 774.009094 233.0 903.131409 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343162 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 148.0373 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343162 SCANS=21623 43.0238 999.0 59.0121 999.0 71.010696 999.0 73.028603 856.0 75.009102 856.0 101.020699 856.0 112.233002 856.0 113.0205 856.0 136.0159 856.0 147.028107 856.0 161.044601 856.0 183.005096 999.0 215.073303 856.0 228.035095 856.0 233.150497 999.0 237.055099 999.0 253.0625 856.0 264.979309 856.0 279.071014 856.0 279.233002 856.0 297.070496 999.0 297.249786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343163 PEPMASS=207.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 24.9323 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_AB8_10_TP8_3:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343163 SCANS=21624 56.653702 43.0 72.009201 62.0 92.995598 56.0 98.906799 66.0 109.041 73.0 116.995903 70.0 125.900398 40.0 144.442307 46.0 145.387207 37.0 147.044907 353.0 164.071899 999.0 164.940201 43.0 166.992401 74.0 169.700607 43.0 178.944794 86.0 186.998596 97.0 206.938797 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343164 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C7:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343164 SCANS=21625 57.033798 368.0 58.605202 88.0 59.013 117.0 71.013397 93.0 87.128998 86.0 89.095901 95.0 94.7509 104.0 99.044899 710.0 101.0242 124.0 118.426697 105.0 124.016403 353.0 125.024803 312.0 139.040207 999.0 175.098099 151.0 194.202896 99.0 283.082306 215.0 306.966705 113.0 317.500214 125.0 337.44751 107.0 351.173798 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343165 PEPMASS=492.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 331.1671 Da; putative annotation: N/A; putative formula: C13H25N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_02-01:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343165 SCANS=21626 51.364201 76.0 51.7551 76.0 56.243301 68.0 57.3606 86.0 59.0131 285.0 71.013298 266.0 73.0289 429.0 77.953903 101.0 78.649597 109.0 79.858704 86.0 85.028999 92.0 87.008499 139.0 96.959801 131.0 97.029198 136.0 99.044998 145.0 101.024101 690.0 111.045197 111.0 113.0242 457.0 124.076401 169.0 129.198593 92.0 133.815399 94.0 135.044907 107.0 142.509796 93.0 157.137497 85.0 160.076706 164.0 161.045593 284.0 169.521606 90.0 171.102997 229.0 177.080002 134.0 181.122894 105.0 191.582703 92.0 192.103394 311.0 200.069702 126.0 210.228607 105.0 211.134598 135.0 242.1548 416.0 260.665985 120.0 263.863495 97.0 275.008789 98.0 285.160889 999.0 307.829712 95.0 317.187714 268.0 325.152191 130.0 329.23349 430.0 330.236115 113.0 336.256805 106.0 341.188202 220.0 362.017609 91.0 426.628296 91.0 492.21051 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343166 PEPMASS=244.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 25.979 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343166 SCANS=21627 57.974499 56.0 78.957497 26.0 91.800003 33.0 140.0495 119.0 162.838104 22.0 164.835297 12.0 168.044907 26.0 170.892502 21.0 181.916702 10.0 200.016998 999.0 244.007401 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343167 PEPMASS=427.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343167 SCANS=21628 59.012798 315.0 60.312599 64.0 68.614403 84.0 71.012802 248.0 72.991997 129.0 73.028603 116.0 75.007698 200.0 83.012604 128.0 85.028603 468.0 87.007698 452.0 89.023499 217.0 96.959099 999.0 97.028297 85.0 99.007698 115.0 101.023201 189.0 102.089203 64.0 109.028397 131.0 111.007896 286.0 113.023499 308.0 125.023697 94.0 133.014694 80.0 141.054993 82.0 158.009094 83.0 177.881393 75.0 225.645096 132.0 261.9198 88.0 263.076691 111.0 427.145813 741.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343168 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 102.0833 Da; putative annotation: N/A; putative formula: C9H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343168 SCANS=21629 57.033501 322.0 59.012798 724.0 71.012901 315.0 72.992203 926.0 73.028702 999.0 75.007797 515.0 80.964104 244.0 81.033096 276.0 83.012901 352.0 83.018097 212.0 83.048599 204.0 85.028297 502.0 87.007698 864.0 95.0495 325.0 97.028503 435.0 99.0438 388.0 101.023201 414.0 107.049301 266.0 111.043999 386.0 113.059998 252.0 119.085403 243.0 121.064697 227.0 123.0439 423.0 125.024002 290.0 127.0392 350.0 137.059601 383.0 139.038803 198.0 141.054596 217.0 151.075699 232.0 161.059494 227.0 163.075607 185.0 165.054993 211.0 167.070297 291.0 177.091202 303.0 179.071701 228.0 181.086502 228.0 193.0858 229.0 197.080002 258.0 201.0896 205.0 218.734207 936.0 218.761307 874.0 219.1017 267.0 247.096405 194.0 261.112396 295.0 286.392609 227.0 303.144501 236.0 407.177094 263.0 425.144989 194.0 435.699707 193.0 443.144287 845.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343169 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 218.0944 Da; putative annotation: N/A; putative formula: C13H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343169 SCANS=21630 57.033501 240.0 59.012901 857.0 71.012802 334.0 72.992104 965.0 73.028397 999.0 75.007797 710.0 83.013 221.0 83.049301 196.0 85.028503 503.0 87.007599 531.0 87.044098 305.0 89.023399 215.0 95.048897 215.0 97.028198 495.0 99.007797 371.0 99.044098 338.0 101.023399 316.0 109.028603 196.0 109.065102 229.0 111.043999 287.0 113.023399 381.0 113.059998 354.0 115.039299 226.0 123.044601 265.0 125.023399 234.0 125.060204 253.0 127.039299 237.0 133.065201 243.0 137.059998 378.0 139.0392 272.0 139.075607 243.0 149.060303 288.0 151.076004 254.0 153.055496 203.0 155.034607 215.0 161.060196 255.0 163.039703 200.0 163.075302 223.0 165.055099 245.0 175.075394 197.0 179.071503 280.0 191.070999 213.0 191.107498 210.0 193.086899 309.0 203.1073 202.0 217.086594 200.0 225.768097 206.0 233.1185 206.0 429.1362 576.0 429.185303 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343170 PEPMASS=449.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343170 SCANS=21631 57.0336 324.0 59.012901 999.0 71.012802 359.0 72.992203 891.0 73.028702 655.0 83.0495 303.0 85.028603 339.0 87.007698 550.0 97.028503 536.0 99.0075 367.0 101.0233 327.0 109.028801 383.0 111.007599 309.0 111.044502 282.0 113.023598 332.0 133.065201 289.0 135.0811 297.0 137.060104 287.0 139.038605 260.0 151.039093 307.0 151.076508 253.0 157.065903 275.0 161.097504 241.0 163.075104 251.0 173.060699 248.0 173.096802 267.0 179.070496 248.0 185.062607 277.0 185.096802 412.0 191.070999 351.0 201.091599 339.0 209.096893 242.0 211.113007 323.0 215.107697 366.0 225.125397 242.0 225.891693 337.0 225.912903 262.0 227.107803 348.0 229.086197 269.0 243.103302 320.0 251.143707 248.0 269.118713 306.0 271.098389 291.0 273.115295 248.0 287.130615 368.0 313.105988 268.0 331.120087 433.0 375.107513 310.0 375.153198 384.0 407.133392 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343171 PEPMASS=313.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 141.0434 Da; putative annotation: N/A; putative formula: C7H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:23_b2t2_Nrp:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343171 SCANS=21632 96.044601 100.0 98.060204 25.0 112.039497 16.0 116.0709 16.0 130.086395 18.0 142.050201 25.0 145.065002 40.0 157.052597 161.0 158.060104 13.0 170.061005 12.0 171.068497 433.0 172.076202 999.0 184.076202 38.0 185.165405 10.0 186.055603 87.0 200.071793 33.0 225.103607 11.0 251.148697 11.0 269.130707 41.0 313.118713 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343172 PEPMASS=455.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.0407 Da; putative annotation: N/A; putative formula: C10H10N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343172 SCANS=21633 59.013401 84.0 63.100101 44.0 63.1632 44.0 67.480698 43.0 68.073997 44.0 71.013702 55.0 75.008499 96.0 78.958504 53.0 87.008598 498.0 89.0242 255.0 96.960098 253.0 96.969398 422.0 97.029404 56.0 99.008698 188.0 101.024399 354.0 110.488899 50.0 113.024498 163.0 117.019302 837.0 119.035202 229.0 127.373497 46.0 129.019196 596.0 131.034897 111.0 133.360703 51.0 136.498093 51.0 141.019394 247.0 143.034897 145.0 147.029907 661.0 149.0457 139.0 159.0298 460.0 161.045502 54.0 170.675003 50.0 171.030304 193.0 173.045593 56.0 177.040298 999.0 179.056793 181.0 183.029999 59.0 189.040405 250.0 201.040695 148.0 207.050797 338.0 219.051407 129.0 231.051407 59.0 232.902802 104.0 237.0616 636.0 249.0625 78.0 267.072205 563.0 297.084503 91.0 307.0849 144.0 357.104187 156.0 358.911987 56.0 455.127411 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343173 PEPMASS=789.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 448.285 Da; putative annotation: N/A; putative formula: C27H46O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343173 SCANS=21634 56.818199 208.0 57.701099 228.0 58.909801 205.0 59.013 485.0 71.013 372.0 85.028603 278.0 88.296303 210.0 89.023499 322.0 99.007896 999.0 101.023697 667.0 113.023499 325.0 115.075897 461.0 117.018501 251.0 119.096703 229.0 121.489899 235.0 161.0448 365.0 194.453995 245.0 217.991104 520.0 303.514099 316.0 310.308105 239.0 359.556702 231.0 465.2854 390.0 490.457397 240.0 507.242188 236.0 789.390503 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343174 PEPMASS=603.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 296.1287 Da; putative annotation: N/A; putative formula: C14H21N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:12874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343174 SCANS=21635 50.141201 21.0 78.958801 31.0 86.334503 28.0 87.188698 21.0 104.306702 20.0 134.431503 20.0 141.192902 26.0 178.277695 43.0 178.294205 47.0 208.252106 26.0 239.119705 159.0 241.1362 29.0 263.117096 82.0 275.116608 34.0 285.125305 75.0 307.075714 26.0 307.1073 999.0 319.107513 124.0 515.245483 52.0 559.233582 126.0 603.222717 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343175 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 6.4334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:8624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343175 SCANS=21636 59.0135 29.0 66.008202 18.0 68.9953 16.0 92.025398 21.0 93.034302 203.0 94.037804 25.0 106.028503 28.0 108.021202 23.0 110.034897 41.0 119.047997 16.0 120.005402 22.0 121.029297 109.0 122.022598 54.0 122.0354 46.0 123.007698 20.0 123.042999 26.0 128.052597 22.0 128.996902 50.0 135.030701 306.0 136.0177 31.0 136.036194 69.0 136.053604 36.0 137.022507 291.0 137.044098 31.0 137.059494 39.0 138.029099 54.0 146.026901 25.0 147.030502 27.0 147.044601 29.0 148.039902 180.0 149.036697 43.0 150.056595 999.0 151.055893 252.0 152.033096 26.0 152.060501 28.0 153.091202 19.0 154.048492 49.0 155.107895 44.0 157.087906 24.0 160.040207 17.0 162.068405 21.0 163.026794 129.0 164.057297 307.0 165.030304 85.0 165.059692 32.0 167.0215 51.0 168.077393 337.0 169.077606 73.0 171.106201 32.0 174.023499 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343176 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343176 SCANS=21637 65.003197 10.0 83.013802 55.0 109.029503 60.0 123.045303 14.0 125.024498 27.0 129.019394 32.0 147.029999 10.0 149.024506 21.0 151.003693 76.0 153.019302 999.0 153.030502 14.0 176.983002 12.0 177.040497 64.0 178.998703 74.0 193.014297 88.0 195.029907 291.0 202.078796 54.0 223.024796 460.0 223.061295 12.0 223.097595 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343177 PEPMASS=223.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 59.9936 Da; putative annotation: N/A; putative formula: N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC11:scan:15144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343177 SCANS=21638 123.0467 765.0 149.013107 512.0 150.013794 942.0 163.026199 999.0 206.998795 784.0 206.998795 797.0 207.996704 835.0 223.024094 601.0 223.0289 550.0 223.0289 980.0 223.0336 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343178 PEPMASS=274.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 101.0427 Da; putative annotation: N/A; putative formula: C3H7N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0018_MX746106_negBA_59-059:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343178 SCANS=21639 131.082397 168.0 144.112305 176.0 173.100693 722.0 230.125397 999.0 274.158203 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343179 PEPMASS=268.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 87.8566 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2402:190930-19_S9-SPE-Neg-MS1DD_Azoxystrobin_R1:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343179 SCANS=21640 57.034401 22.0 59.011002 11.0 59.013699 172.0 69.0345 25.0 71.013901 142.0 73.029503 181.0 85.029602 127.0 89.024399 23.0 97.029602 55.0 100.968002 21.0 101.024597 232.0 103.0401 18.0 113.024803 29.0 115.040497 27.0 122.969704 999.0 123.969299 62.0 126.995697 54.0 127.040604 10.0 131.035095 12.0 136.891998 13.0 145.050903 10.0 160.040604 11.0 161.045197 12.0 163.049103 19.0 163.0616 213.0 164.064804 16.0 164.958099 108.0 171.1026 17.0 191.895798 29.0 202.9245 15.0 216.9095 23.0 228.929596 14.0 230.925903 29.0 232.922104 11.0 234.919998 12.0 236.916306 35.0 248.936295 15.0 250.878204 16.0 250.931595 24.0 252.928497 10.0 265.862305 12.0 267.196289 22.0 267.878601 14.0 268.029785 14.0 269.103607 55.0 269.212402 137.0 269.248199 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343180 PEPMASS=785.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 624.5321 Da; putative annotation: N/A; putative formula: C35H64N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-01:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343180 SCANS=21641 52.123901 63.0 55.485699 68.0 59.0131 103.0 63.358101 66.0 66.749702 79.0 69.191704 76.0 71.013298 100.0 73.0289 106.0 75.4701 71.0 87.4795 77.0 101.0242 306.0 102.990799 83.0 105.482498 76.0 112.985603 140.0 113.024597 243.0 116.158096 76.0 143.424393 80.0 161.0457 216.0 182.208893 79.0 192.169998 92.0 255.233398 999.0 256.236908 245.0 278.222412 93.0 288.471313 87.0 302.100189 86.0 304.565002 91.0 390.971191 83.0 490.953705 81.0 519.399719 90.0 531.373474 244.0 532.377319 157.0 565.361877 105.0 769.637878 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343181 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 292.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:19518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343181 SCANS=21642 101.025497 53.0 103.0028 43.0 113.025299 372.0 114.031197 40.0 131.037506 67.0 166.067993 109.0 175.025299 336.0 193.036499 999.0 194.0401 130.0 194.061493 62.0 195.050003 217.0 229.035202 46.0 230.036102 101.0 232.035004 68.0 266.012604 280.0 267.017487 47.0 268.013885 184.0 270.011597 53.0 272.129608 201.0 310.002289 227.0 311.003387 43.0 311.999512 103.0 313.007812 53.0 314.006012 57.0 318.115112 80.0 443.998413 47.0 445.207886 43.0 479.229614 40.0 479.256592 71.0 479.298004 36.0 480.223206 44.0 481.178802 27.0 481.206909 106.0 481.234009 93.0 482.110504 45.0 482.164795 27.0 483.201508 40.0 483.235809 102.0 483.253815 62.0 483.283813 45.0 484.013306 62.0 484.125305 445.0 484.157196 78.0 484.244598 67.0 485.114594 200.0 485.141693 89.0 485.194214 27.0 485.225311 27.0 485.245514 96.0 485.280914 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343182 PEPMASS=621.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2.alpha.-Mannobiose (delta mass: 279.9211 Da; putative annotation: N/A; putative formula: C5H4N4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343182 SCANS=21643 59.012402 38.0 71.012299 19.0 89.022697 50.0 101.022903 16.0 113.023102 17.0 119.033401 31.0 143.033997 12.0 152.994995 27.0 161.0448 22.0 179.055496 94.0 255.233505 25.0 279.231812 18.0 281.247986 61.0 282.252594 58.0 283.265198 999.0 284.267303 43.0 293.179688 15.0 339.200989 84.0 340.202209 21.0 341.108307 307.0 620.596985 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343183 PEPMASS=264.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 129.0347 Da; putative annotation: N/A; putative formula: C5H8NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343183 SCANS=21644 74.024696 17.0 80.9142 25.0 80.917 414.0 84.045197 62.0 93.810997 15.0 94.925003 17.0 110.362297 13.0 114.055801 24.0 116.034897 20.0 127.0513 24.0 128.034897 329.0 129.039093 15.0 130.050598 161.0 131.236801 14.0 134.027695 296.0 135.011795 999.0 135.031799 18.0 136.014893 44.0 144.066605 30.0 145.061295 87.0 159.077393 26.0 162.022293 68.0 165.103195 23.0 185.056793 43.0 203.0672 95.0 220.082703 39.0 221.920303 17.0 227.104401 188.0 250.726105 16.0 263.070099 37.0 263.088409 20.0 264.053101 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343184 PEPMASS=361.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 200.0072 Da; putative annotation: N/A; putative formula: C8H11P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343184 SCANS=21645 58.787102 11.0 59.012402 516.0 71.012299 183.0 73.027901 56.0 78.957497 110.0 85.027901 68.0 89.023003 16.0 99.007202 22.0 101.022797 138.0 110.983398 88.0 113.022598 131.0 121.027702 24.0 123.007004 199.0 124.0149 62.0 125.022499 13.0 133.028702 11.0 135.029404 308.0 136.033401 10.0 137.022598 55.0 138.030396 999.0 139.0383 513.0 143.033295 29.0 149.022705 38.0 151.0383 47.0 152.993896 18.0 159.028 53.0 161.043701 411.0 163.037903 17.0 166.025604 30.0 178.025406 10.0 181.049103 161.0 187.391098 12.0 193.048798 62.0 225.018295 14.0 301.090912 571.0 361.053314 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343185 PEPMASS=1121.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 942.4834 Da; putative annotation: N/A; putative formula: C61H62N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343185 SCANS=21646 85.028603 133.0 89.023399 538.0 95.0131 74.0 97.028198 39.0 101.023499 391.0 102.022499 41.0 112.945198 32.0 113.023499 621.0 119.034203 89.0 131.034103 81.0 142.026596 61.0 143.034103 150.0 150.069305 36.0 161.044601 373.0 171.950699 37.0 179.055801 94.0 219.805801 174.0 243.992004 35.0 340.562592 42.0 553.357483 90.0 751.428589 182.0 763.426514 98.0 781.455688 44.0 913.479614 999.0 1075.524536 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343186 PEPMASS=527.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 158.074 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ167_neg_1:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343186 SCANS=21647 57.033501 262.0 59.012699 966.0 63.956799 195.0 71.0131 402.0 71.259598 233.0 72.221001 197.0 72.991997 804.0 73.028503 627.0 80.963699 231.0 81.033699 287.0 83.0495 259.0 85.028397 521.0 87.007698 689.0 92.816498 202.0 95.049301 245.0 96.959 761.0 99.007599 289.0 104.763397 221.0 107.048798 229.0 109.028503 291.0 109.065002 294.0 111.044502 253.0 112.039398 230.0 113.023697 303.0 115.038597 241.0 116.927399 328.0 121.065002 291.0 123.080498 351.0 125.059898 522.0 131.049103 283.0 137.060501 296.0 173.096893 311.0 175.076706 252.0 199.112106 246.0 217.121796 297.0 220.861404 999.0 253.158295 236.0 265.86731 229.0 288.558502 213.0 527.137024 947.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343187 PEPMASS=352.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indole-3-carboxylate (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool2_20230523052559:scan:4081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343187 SCANS=21648 238.123199 14.0 249.115402 55.0 264.102386 13.0 264.138794 20.0 265.111115 45.0 266.118408 56.0 279.12619 18.0 280.134399 90.0 293.105804 999.0 307.121704 13.0 308.129211 649.0 340.071991 11.0 341.081207 11.0 352.108795 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343188 PEPMASS=321.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:13360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343188 SCANS=21649 59.014 33.0 116.973099 12.0 141.017502 20.0 165.166107 18.0 183.176193 12.0 209.155304 999.0 253.145493 213.0 277.14209 74.0 321.133087 227.0 321.168793 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343189 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343189 SCANS=21650 59.012901 365.0 69.0336 181.0 69.772598 90.0 71.012604 111.0 94.782898 92.0 97.065002 205.0 98.113701 86.0 113.023201 509.0 139.075302 115.0 149.096405 247.0 157.086395 332.0 167.106995 556.0 169.085999 319.0 175.323593 101.0 185.026794 179.0 185.117996 191.0 193.085999 161.0 210.617203 89.0 211.097305 966.0 221.012497 175.0 221.033096 182.0 221.942596 93.0 221.977493 120.0 229.016998 138.0 229.1082 999.0 229.132706 126.0 229.1436 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343190 PEPMASS=488.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 100.0538 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343190 SCANS=21651 197.074493 235.0 310.150085 320.0 313.111298 308.0 316.977692 221.0 322.979492 276.0 328.090302 338.0 355.087006 192.0 388.131805 999.0 487.264008 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343191 PEPMASS=257.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMINE CollisionEnergy:102040 (delta mass: 45.94 Da; putative annotation: N/A; putative formula: C14H19N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:4480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343191 SCANS=21652 145.168701 381.0 147.112595 381.0 147.993393 381.0 149.084305 381.0 154.725098 381.0 155.0327 381.0 155.728806 381.0 159.296906 381.0 162.083801 381.0 162.528107 381.0 163.697998 381.0 167.570007 381.0 168.064697 381.0 172.665695 381.0 173.600906 381.0 174.489105 381.0 175.338593 381.0 176.650497 381.0 181.923096 381.0 185.032593 381.0 186.057907 381.0 192.380798 381.0 193.877808 381.0 194.068405 381.0 195.093704 381.0 196.078293 999.0 196.115601 381.0 201.363495 381.0 208.742096 381.0 211.079803 618.0 212.173294 381.0 212.260101 381.0 212.436996 381.0 213.388702 381.0 215.254898 381.0 215.820404 381.0 218.939804 381.0 224.338898 381.0 229.024704 381.0 229.730103 381.0 232.421097 381.0 239.411896 381.0 242.022598 571.0 246.561707 381.0 247.710297 381.0 249.861893 381.0 251.091599 381.0 252.440002 381.0 256.319611 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343192 PEPMASS=462.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100891 alpha-D-glucose-1-phosphate|alpha-Glu-1P|alpha-D-Glucopyranose 1-phosphate|alpha-D-Glucose 1-phosphate (delta mass: 203.0818 Da; putative annotation: N/A; putative formula: C7H14N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:6076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343192 SCANS=21653 60.017101 214.0 61.984001 214.0 78.958199 999.0 96.971298 250.0 117.929802 214.0 123.004402 214.0 129.022598 214.0 182.048004 214.0 184.0578 500.0 226.067703 214.0 234.020203 214.0 236.927307 214.0 241.020294 214.0 242.086197 214.0 242.970398 214.0 259.030609 250.0 282.043915 500.0 292.986115 214.0 298.870392 214.0 318.013885 214.0 343.04361 214.0 353.933594 214.0 360.947998 214.0 418.002594 214.0 426.054596 214.0 444.078613 250.0 462.116394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343193 PEPMASS=344.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Leu (delta mass: 113.0854 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343193 SCANS=21654 64.071999 12.0 130.087906 462.0 141.104202 18.0 143.119598 47.0 169.098999 119.0 199.182297 12.0 213.125702 10.0 256.204315 228.0 300.194214 999.0 344.220703 427.0 344.243988 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343194 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 230.0558 Da; putative annotation: N/A; putative formula: C2H6N12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343194 SCANS=21655 58.408401 74.0 59.0126 479.0 59.382599 61.0 69.1278 75.0 69.879204 215.0 71.012497 517.0 72.991798 128.0 73.028 113.0 75.007401 114.0 77.269096 81.0 78.957703 917.0 79.599098 77.0 79.9561 101.0 80.963898 452.0 83.012199 100.0 85.028099 127.0 87.0075 748.0 89.023003 229.0 91.603104 75.0 94.979698 383.0 96.775803 62.0 96.781403 111.0 96.9683 999.0 97.028 85.0 99.0075 283.0 100.585999 60.0 101.023003 258.0 103.735001 65.0 111.007202 87.0 113.022903 246.0 117.0177 282.0 121.063698 74.0 123.043297 79.0 125.023003 79.0 126.299202 70.0 141.0186 161.0 159.028702 208.0 161.044403 190.0 163.716507 77.0 177.039795 184.0 179.054993 115.0 181.070908 95.0 202.041107 71.0 225.007095 108.0 262.384796 74.0 407.080597 831.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343195 PEPMASS=333.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 40.0 eV (delta mass: 138.053 Da; putative annotation: N/A; putative formula: C5H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343195 SCANS=21656 125.007896 20.0 131.072098 21.0 139.059402 64.0 139.995804 237.0 141.008499 162.0 171.048706 83.0 171.057693 36.0 172.054306 72.0 195.055099 203.0 197.065094 77.0 211.047302 238.0 211.078995 53.0 213.062302 729.0 214.060501 186.0 225.072403 27.0 239.078293 113.0 256.08429 58.0 267.07489 119.0 272.117706 60.0 285.084808 61.0 297.081787 251.0 298.082092 31.0 315.093414 999.0 316.104797 259.0 333.106293 465.0 333.121704 66.0 333.204102 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343196 PEPMASS=441.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 100.0516 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343196 SCANS=21657 59.015301 122.0 101.022301 120.0 119.029404 173.0 141.015106 188.0 141.054398 141.0 161.048203 302.0 179.059296 318.0 341.105591 659.0 441.158813 83.0 441.182495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343197 PEPMASS=535.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 338.1569 Da; putative annotation: N/A; putative formula: C19H22N4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343197 SCANS=21658 59.012501 308.0 61.9869 117.0 71.012398 337.0 72.991501 54.0 73.027901 50.0 83.012398 40.0 85.028 210.0 87.007103 59.0 89.023003 400.0 91.797096 38.0 91.803001 39.0 97.028 37.0 99.007401 123.0 101.023003 270.0 109.028099 124.0 113.023003 263.0 119.033501 145.0 121.028198 246.0 123.043602 27.0 125.022903 47.0 135.044098 129.0 137.023102 47.0 139.001907 34.0 143.033295 93.0 153.054504 392.0 161.022995 34.0 161.043793 81.0 164.083206 165.0 165.090805 64.0 175.038803 33.0 179.034302 60.0 179.054703 34.0 179.069702 28.0 181.013199 40.0 182.021393 66.0 183.028503 39.0 187.038498 36.0 193.049606 58.0 197.044495 999.0 198.047607 30.0 211.060501 35.0 219.065002 51.0 224.032394 47.0 239.055298 214.0 242.057999 36.0 243.065308 92.0 255.065903 239.0 261.076691 39.0 279.088196 38.0 327.144897 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343198 PEPMASS=466.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 305.1838 Da; putative annotation: N/A; putative formula: C14H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D9:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343198 SCANS=21659 51.310398 75.0 58.583099 72.0 58.8899 74.0 59.013 110.0 70.878403 83.0 71.0131 236.0 71.509804 70.0 73.0289 187.0 86.0075 73.0 88.834702 82.0 91.689796 80.0 93.3853 94.0 101.024002 410.0 113.024498 129.0 114.032204 79.0 143.321899 79.0 161.045807 248.0 179.932693 92.0 237.377106 112.0 250.276703 83.0 250.577896 98.0 291.181793 477.0 387.994812 83.0 423.224609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343199 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 94.0781 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E2:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343199 SCANS=21660 59.0131 999.0 66.2967 157.0 71.013397 162.0 73.029099 170.0 83.410004 140.0 85.029297 325.0 87.044899 317.0 99.045197 342.0 106.628197 164.0 111.082001 243.0 115.040398 181.0 118.967201 150.0 138.116196 167.0 139.076996 182.0 166.237198 148.0 168.531204 149.0 201.1138 229.0 224.659302 171.0 229.144608 238.0 243.122604 160.0 255.1241 368.0 273.134491 841.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343200 PEPMASS=189.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.051 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_24:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343200 SCANS=21661 73.028397 277.0 115.0755 35.0 118.032097 24.0 120.989998 22.0 128.049805 24.0 131.036301 28.0 144.044403 198.0 146.032104 13.0 146.059998 999.0 146.095306 11.0 148.984604 15.0 162.055206 13.0 168.990799 24.0 172.039398 53.0 188.981796 11.0 188.997101 43.0 189.112106 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343201 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 204.0428 Da; putative annotation: N/A; putative formula: C4H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343201 SCANS=21662 55.018299 218.0 57.034 687.0 59.013302 832.0 69.034103 381.0 71.013496 307.0 72.992599 999.0 73.0289 385.0 75.008499 238.0 80.964798 394.0 83.0495 318.0 85.029099 423.0 87.008202 665.0 95.049698 311.0 96.9599 294.0 97.029099 416.0 99.008499 346.0 99.044403 435.0 109.065002 281.0 111.0084 233.0 111.044701 394.0 113.024101 373.0 121.0653 222.0 123.044098 232.0 123.0812 248.0 125.0243 223.0 125.060097 318.0 135.045593 248.0 135.080902 266.0 137.060303 260.0 138.054901 327.0 145.063995 217.0 147.080795 318.0 149.096603 252.0 151.075699 213.0 159.081696 248.0 159.117706 239.0 161.096497 373.0 163.075897 296.0 175.024994 213.0 175.076294 213.0 175.113007 320.0 177.091507 465.0 177.128296 282.0 185.097504 481.0 189.091507 326.0 203.071396 222.0 203.107193 696.0 221.120499 229.0 229.122406 223.0 265.108002 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343202 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 300.0846 Da; putative annotation: N/A; putative formula: C13H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343202 SCANS=21663 51.529301 114.0 59.012199 236.0 66.993599 101.0 71.012199 243.0 72.467201 91.0 72.599197 106.0 72.9916 132.0 75.442703 96.0 87.007103 145.0 101.022797 197.0 113.0233 197.0 118.772102 106.0 121.028099 411.0 123.044197 160.0 137.023499 275.0 138.031204 196.0 153.018005 259.0 153.054794 999.0 165.0186 152.0 167.033798 725.0 168.041794 111.0 175.097 220.0 180.041 145.0 181.014297 265.0 182.022003 318.0 183.029495 446.0 183.065308 587.0 195.065506 672.0 196.037506 190.0 197.044998 677.0 202.986694 106.0 212.959106 130.0 225.076599 423.0 285.935211 119.0 308.168213 140.0 311.077911 496.0 326.062897 156.0 341.088989 409.0 423.939789 127.0 495.152496 988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343203 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343203 SCANS=21664 57.033699 210.0 59.012901 310.0 69.0336 125.0 71.012802 197.0 72.991997 535.0 73.028801 410.0 75.007896 153.0 81.033501 123.0 83.049202 143.0 85.028503 209.0 87.007797 324.0 95.049301 298.0 97.028397 211.0 97.0653 168.0 99.007797 143.0 99.044403 179.0 107.0495 135.0 109.028297 121.0 109.064796 132.0 111.043999 201.0 113.023903 176.0 113.059799 140.0 115.0392 117.0 121.065102 241.0 123.0448 167.0 123.080902 200.0 125.059998 178.0 135.0448 124.0 135.079895 172.0 137.060699 149.0 139.039307 163.0 139.075806 218.0 149.096695 239.0 151.075897 221.0 151.112198 120.0 153.055603 160.0 165.091904 278.0 167.107498 180.0 177.091705 403.0 179.070908 144.0 195.066605 129.0 195.101898 233.0 211.095901 120.0 221.080704 140.0 225.803101 186.0 239.092407 287.0 271.117615 140.0 297.099609 203.0 315.108795 999.0 315.145599 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343204 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 150.0325 Da; putative annotation: Vanillic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343204 SCANS=21665 57.033699 24.0 59.013 316.0 61.987598 375.0 71.0131 323.0 72.992302 98.0 73.029099 24.0 75.008003 116.0 78.958397 33.0 80.026199 35.0 85.028999 293.0 87.008202 104.0 89.024002 20.0 92.083702 40.0 95.013496 108.0 96.193802 20.0 96.959602 116.0 99.0084 117.0 108.021599 999.0 109.025101 43.0 112.956497 38.0 113.024498 444.0 114.951401 149.0 117.018997 63.0 120.902397 18.0 123.045097 76.0 129.018997 37.0 145.062302 36.0 152.011597 780.0 152.894394 21.0 153.014999 27.0 167.034897 664.0 168.037994 43.0 334.793915 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343205 PEPMASS=495.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 275.1023 Da; putative annotation: N-ACETYLMURAMIC ACID; putative formula: C11H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:2865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343205 SCANS=21666 83.011002 205.0 89.025703 698.0 96.959396 95.0 100.0392 241.0 112.039597 238.0 124.038696 215.0 142.048706 556.0 154.050095 160.0 184.065002 131.0 202.072006 91.0 274.091187 373.0 312.181305 284.0 334.107605 999.0 434.807404 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343206 PEPMASS=425.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 232.0733 Da; putative annotation: 2-(1,2-Dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one; putative formula: C13H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343206 SCANS=21667 50.9757 92.0 59.012501 664.0 71.012398 318.0 72.991997 144.0 75.458 124.0 75.639603 105.0 85.028099 946.0 89.022903 152.0 94.614098 128.0 95.012703 164.0 99.007401 183.0 100.002403 315.0 113.023201 999.0 117.017502 115.0 123.043999 204.0 135.044296 265.0 139.701401 108.0 181.049805 634.0 181.086395 263.0 205.0867 214.0 221.011902 173.0 249.076202 490.0 249.385605 145.0 417.271301 142.0 420.754486 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343207 PEPMASS=908.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 729.4085 Da; putative annotation: N/A; putative formula: C53H51N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343207 SCANS=21668 68.7323 87.0 71.012497 506.0 73.028 149.0 83.012604 56.0 85.028 168.0 89.023003 162.0 99.007401 74.0 101.023102 508.0 103.038597 92.0 113.0233 237.0 122.868103 48.0 127.038101 54.0 131.033798 73.0 143.033203 100.0 145.050003 66.0 161.044403 421.0 163.059998 97.0 191.055099 114.0 206.695206 50.0 326.855713 45.0 570.343201 432.0 716.400085 434.0 848.442688 483.0 908.466614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343208 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 40.0307 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E6_NEG:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343208 SCANS=21669 57.0331 208.0 59.012501 561.0 66.117996 99.0 67.742599 83.0 69.033096 115.0 69.888298 313.0 69.891701 77.0 71.012497 422.0 71.048897 113.0 72.060699 77.0 72.991798 198.0 73.028198 173.0 75.007202 387.0 75.719498 83.0 77.0336 82.0 81.032799 111.0 83.048897 255.0 85.028 168.0 87.043701 335.0 95.048599 109.0 96.777901 172.0 97.064796 128.0 99.0439 196.0 101.023003 343.0 116.347198 87.0 125.0588 96.0 131.0336 245.0 153.054306 180.0 171.065399 158.0 215.091599 131.0 233.066193 709.0 233.102097 999.0 233.153702 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343209 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 240.1359 Da; putative annotation: N/A; putative formula: C13H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:6475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343209 SCANS=21670 51.014702 57.0 51.9426 68.0 56.074699 70.0 56.9412 67.0 57.294102 62.0 59.012901 204.0 63.488701 71.0 65.988602 67.0 71.0131 228.0 71.259697 81.0 79.675102 79.0 84.4412 71.0 89.024002 474.0 91.9132 193.0 96.886597 79.0 101.024101 218.0 109.798698 83.0 119.034897 159.0 125.024399 129.0 149.929901 86.0 178.966797 82.0 180.846695 85.0 184.829697 87.0 187.130493 79.0 192.7742 83.0 211.076202 398.0 229.086807 999.0 233.408905 96.0 325.479889 98.0 359.645294 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343210 PEPMASS=307.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343210 SCANS=21671 55.333599 152.0 59.012699 270.0 63.152599 142.0 67.172897 134.0 71.012703 389.0 75.007797 296.0 85.028397 207.0 87.007599 216.0 89.023499 421.0 101.023697 180.0 111.008102 221.0 113.023499 231.0 129.054901 262.0 134.666901 144.0 175.060104 206.0 191.082306 661.0 208.590897 145.0 220.851593 181.0 220.870895 208.0 263.109985 198.0 307.102112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343211 PEPMASS=1167.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 970.272 Da; putative annotation: N/A; putative formula: C42H58N12O-1S8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8324:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343211 SCANS=21672 121.029602 66.0 138.033798 10.0 153.055298 206.0 167.034698 16.0 182.022507 29.0 197.045593 999.0 198.048798 42.0 583.166321 153.0 584.17157 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343212 PEPMASS=1113.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 934.5151 Da; putative annotation: N/A; putative formula: C47H74N4O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343212 SCANS=21673 71.016098 181.0 85.036201 53.0 89.024803 218.0 95.014999 122.0 99.0513 81.0 99.6045 31.0 101.023804 207.0 113.024902 539.0 115.042198 44.0 119.036598 476.0 125.022499 31.0 131.034897 87.0 139.003494 64.0 143.043198 38.0 146.993103 31.0 147.024094 56.0 149.0009 22.0 149.046707 30.0 161.045197 210.0 179.0569 761.0 350.555908 29.0 366.426086 29.0 367.234894 41.0 509.290588 31.0 518.372986 34.0 565.719727 89.0 566.667786 29.0 577.656128 27.0 593.808716 35.0 613.409302 31.0 681.438416 816.0 682.447388 154.0 709.407471 49.0 725.440186 69.0 725.488281 33.0 726.401123 26.0 753.423218 244.0 754.421875 114.0 755.433411 30.0 799.471191 28.0 889.481506 238.0 890.49353 32.0 920.47168 29.0 933.483093 212.0 934.495117 111.0 950.519104 30.0 1099.521118 60.0 1100.507568 21.0 1113.284424 23.0 1113.545288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343213 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 282.0958 Da; putative annotation: N/A; putative formula: C11H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343213 SCANS=21674 58.005402 65.0 58.0056 88.0 58.005798 70.0 59.013 94.0 59.013199 175.0 59.013401 255.0 59.013599 230.0 59.013802 140.0 71.012703 107.0 71.012901 329.0 71.013199 655.0 71.013496 999.0 71.013802 983.0 71.014099 625.0 71.014397 290.0 71.014603 67.0 72.992302 61.0 72.992599 107.0 72.992897 144.0 72.993202 116.0 72.9935 68.0 73.029297 76.0 73.029602 61.0 83.013901 67.0 85.0289 77.0 85.029297 125.0 85.029602 134.0 85.029999 90.0 87.008698 79.0 87.009102 66.0 89.023499 134.0 89.023903 264.0 89.0243 400.0 89.024696 386.0 89.025101 244.0 89.025497 111.0 97.029198 70.0 97.029602 72.0 101.023399 86.0 101.023903 152.0 101.0243 207.0 101.024803 171.0 101.025299 102.0 113.023903 89.0 113.024498 110.0 113.025002 82.0 119.035004 70.0 130.0867 84.0 130.087402 108.0 130.088196 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343214 PEPMASS=887.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE HYDRATE (delta mass: 222.0773 Da; putative annotation: N/A; putative formula: C7H15N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:6306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343214 SCANS=21675 141.017395 268.0 161.039505 164.0 323.103394 805.0 341.109314 164.0 425.099213 60.0 443.124207 104.0 485.138702 104.0 503.161102 358.0 538.038208 60.0 545.161682 209.0 587.179199 268.0 593.095886 60.0 604.81073 60.0 605.190979 209.0 628.756775 60.0 665.208496 954.0 707.24353 268.0 708.211914 60.0 710.866089 60.0 717.464905 60.0 725.301208 60.0 731.997009 60.0 735.346924 60.0 737.200317 60.0 739.789673 60.0 740.22937 60.0 747.005127 60.0 747.738892 60.0 749.24231 462.0 749.796387 60.0 754.726501 60.0 757.319397 60.0 757.868713 60.0 758.364014 60.0 761.715515 104.0 765.828613 60.0 767.116516 60.0 767.272217 164.0 767.731689 60.0 770.756409 60.0 779.238586 60.0 786.395081 60.0 786.907593 60.0 787.435913 60.0 792.218994 60.0 794.241699 60.0 799.764587 60.0 827.274109 999.0 887.30188 104.0 887.419128 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343215 PEPMASS=183.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 48.014 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343215 SCANS=21676 60.373901 218.0 65.017097 286.0 69.0336 218.0 74.580704 160.0 75.729698 150.0 89.024399 601.0 124.017502 223.0 137.102005 199.0 138.055801 165.0 139.041901 999.0 139.085098 325.0 140.047302 291.0 153.017395 184.0 176.769196 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343216 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 76.0314 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D12:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343216 SCANS=21677 50.480099 56.0 55.099201 59.0 57.033901 62.0 59.0107 68.0 59.013302 714.0 63.4762 70.0 68.925797 58.0 71.013298 210.0 77.248001 71.0 81.034203 166.0 86.121201 68.0 89.0242 361.0 93.034401 215.0 96.400597 65.0 97.065903 110.0 101.024101 110.0 109.066299 174.0 110.037598 151.0 113.023804 97.0 113.097504 129.0 115.040199 263.0 119.454399 67.0 128.250198 61.0 137.024506 999.0 148.832199 72.0 149.603806 65.0 153.128403 135.0 156.383698 71.0 163.040207 88.0 163.112595 334.0 165.019608 111.0 175.927902 73.0 180.043106 325.0 181.123993 739.0 195.066605 331.0 207.103302 178.0 210.054092 177.0 225.041504 110.0 225.077301 557.0 225.112793 391.0 225.1492 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343217 PEPMASS=589.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A5 (delta mass: 72.022 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343217 SCANS=21678 71.012299 175.0 71.012901 315.0 71.013496 434.0 71.014 363.0 71.014603 209.0 85.027702 163.0 85.028503 325.0 85.029198 481.0 85.029999 436.0 85.030701 270.0 101.024696 119.0 113.022903 229.0 113.024002 343.0 113.0252 324.0 113.026299 198.0 132.018494 233.0 132.019897 458.0 132.021393 671.0 132.022797 587.0 132.024307 347.0 132.025696 127.0 134.033707 216.0 134.035202 459.0 134.036697 713.0 134.038101 699.0 134.039597 445.0 134.041107 205.0 160.0121 329.0 160.014008 657.0 160.0159 999.0 160.017807 980.0 160.019806 626.0 160.021698 296.0 175.035202 155.0 175.037399 302.0 175.039597 441.0 175.041794 383.0 175.044006 227.0 193.046494 163.0 193.048996 274.0 193.051498 298.0 193.054092 194.0 265.06369 163.0 265.06781 293.0 265.071899 383.0 265.075989 284.0 265.080109 152.0 325.088593 126.0 325.094208 155.0 325.099792 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343218 PEPMASS=647.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 468.1492 Da; putative annotation: N/A; putative formula: C19H24N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:5515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343218 SCANS=21679 59.012798 180.0 59.013199 194.0 59.013699 146.0 71.011803 150.0 71.012398 451.0 71.013 780.0 71.013496 999.0 71.014099 761.0 71.014702 431.0 72.991898 141.0 72.9925 175.0 72.993103 155.0 85.029099 131.0 85.0298 132.0 87.0075 151.0 87.008202 216.0 87.009003 217.0 87.009804 151.0 89.023003 241.0 89.023804 415.0 89.024597 476.0 89.025398 328.0 89.026199 132.0 101.021599 132.0 101.022598 346.0 101.023598 581.0 101.024498 669.0 101.025497 457.0 101.026497 230.0 113.023903 127.0 119.033096 184.0 119.034401 238.0 119.035599 223.0 119.036797 150.0 143.033707 188.0 143.035294 202.0 143.036896 151.0 150.292694 123.0 161.043594 128.0 161.045593 152.0 161.047501 132.0 179.051605 149.0 179.053802 250.0 179.056107 440.0 179.058395 307.0 179.060593 150.0 188.648407 123.0 190.514999 143.0 310.287689 123.0 311.895691 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343219 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343219 SCANS=21680 57.0336 62.0 59.012901 568.0 69.033699 68.0 71.012901 999.0 72.991997 87.0 73.028503 212.0 75.007698 232.0 75.459396 45.0 81.928596 51.0 83.012802 113.0 83.049599 46.0 85.028603 684.0 87.002296 44.0 87.008003 120.0 87.044098 65.0 88.190804 44.0 89.023499 183.0 95.012802 369.0 95.049004 53.0 97.028503 78.0 99.044197 177.0 101.0233 111.0 105.452904 49.0 105.607597 41.0 109.028397 55.0 111.044502 129.0 113.023697 77.0 115.039398 84.0 123.008301 63.0 127.039398 256.0 136.497803 47.0 143.033401 48.0 145.050507 177.0 151.075302 52.0 155.034302 57.0 159.066193 96.0 171.065704 61.0 173.511093 52.0 190.852295 54.0 191.852905 47.0 197.063797 49.0 223.114502 51.0 223.136993 138.0 231.086899 121.0 248.944305 60.0 248.973801 172.0 249.061798 328.0 249.097595 615.0 249.125107 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343220 PEPMASS=209.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 32.0177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343220 SCANS=21681 52.986401 125.0 57.030899 301.0 59.0098 137.0 62.646999 146.0 76.829903 171.0 77.768402 144.0 85.024803 669.0 87.003899 999.0 91.6605 136.0 124.731102 154.0 126.095299 173.0 129.012894 254.0 149.458298 148.0 159.023102 249.0 190.668198 163.0 209.058807 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343221 PEPMASS=195.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.9505 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El2243_25:scan:5925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343221 SCANS=21682 57.0336 30.0 59.012699 120.0 71.012703 59.0 72.991997 35.0 74.997299 12.0 75.007599 784.0 75.011803 14.0 75.020103 19.0 76.010902 36.0 78.958099 38.0 79.956398 16.0 80.964104 50.0 83.012398 11.0 85.028397 67.0 87.007599 83.0 89.0233 148.0 96.968399 93.0 99.007599 51.0 101.023003 25.0 106.979202 19.0 111.007797 22.0 113.0233 17.0 117.018204 12.0 124.006203 203.0 129.018204 192.0 130.021698 15.0 130.991501 34.0 141.018402 32.0 152.001205 106.0 159.028702 39.0 177.039505 260.0 178.042801 41.0 179.043793 10.0 195.050003 999.0 195.101303 12.0 196.053604 150.0 196.073196 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343222 PEPMASS=335.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 158.1098 Da; putative annotation: N/A; putative formula: C12H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343222 SCANS=21683 57.033501 968.0 57.093399 122.0 59.012901 999.0 69.034103 156.0 71.049202 218.0 73.028397 435.0 75.007599 709.0 83.0494 272.0 85.028702 154.0 87.008499 186.0 95.048203 145.0 96.959198 218.0 97.028503 146.0 97.065002 231.0 99.044197 237.0 109.064697 286.0 111.044296 166.0 113.023003 189.0 121.064796 239.0 122.064598 152.0 123.080299 157.0 126.903702 242.0 133.101395 173.0 135.079697 202.0 137.058899 166.0 137.094406 149.0 167.107101 266.0 175.110703 227.0 177.090805 147.0 177.126297 185.0 185.132797 236.0 187.110992 185.0 189.089905 156.0 201.125504 153.0 203.105392 276.0 203.142807 631.0 205.123398 149.0 229.120193 358.0 229.162399 266.0 247.132599 498.0 273.152191 135.0 291.164612 330.0 333.952698 158.0 335.146912 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343223 PEPMASS=675.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 494.2917 Da; putative annotation: N/A; putative formula: C28H50O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343223 SCANS=21684 51.007801 142.0 53.810101 162.0 59.013 160.0 71.013 239.0 83.303802 158.0 89.241699 163.0 90.4366 177.0 95.767097 151.0 101.004402 161.0 101.023598 999.0 113.023697 191.0 120.060501 147.0 122.7145 151.0 126.921204 157.0 130.233398 198.0 135.216705 162.0 143.034698 205.0 151.733307 145.0 161.044907 277.0 162.340393 155.0 163.061005 327.0 184.468506 172.0 256.007202 170.0 303.507294 528.0 338.739807 154.0 340.678192 155.0 483.298401 201.0 539.661621 157.0 580.998901 170.0 590.238525 221.0 629.355774 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343224 PEPMASS=1355.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1192.5147 Da; putative annotation: N/A; putative formula: C82H72N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343224 SCANS=21685 59.012501 999.0 59.0154 82.0 71.012497 413.0 73.028 158.0 81.033302 68.0 84.067802 52.0 85.028198 359.0 87.007202 375.0 89.023102 239.0 90.830902 56.0 94.570099 50.0 97.028198 97.0 99.007401 108.0 101.023003 411.0 103.038597 189.0 113.023003 371.0 115.037598 65.0 119.033501 93.0 121.464104 56.0 124.272301 53.0 125.023003 157.0 127.038902 307.0 137.023102 73.0 143.033707 150.0 145.049698 84.0 145.684692 60.0 163.060196 232.0 197.696899 64.0 205.070801 94.0 220.967194 57.0 271.87619 60.0 286.202393 62.0 489.74649 67.0 780.597595 66.0 1156.046875 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343225 PEPMASS=564.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 371.1779 Da; putative annotation: N/A; putative formula: C18H31NO3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343225 SCANS=21686 57.0331 117.0 59.012402 338.0 62.0797 106.0 67.1278 121.0 67.307198 117.0 71.012299 157.0 72.9916 229.0 73.079498 139.0 80.934196 110.0 85.028 512.0 91.792198 146.0 95.012299 255.0 113.023003 999.0 175.023605 188.0 193.034607 349.0 519.280212 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343226 PEPMASS=659.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 332.0467 Da; putative annotation: N/A; putative formula: C15H12N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343226 SCANS=21687 63.601501 314.0 64.928703 322.0 66.548401 442.0 69.927902 333.0 73.618301 356.0 83.049599 507.0 84.1912 357.0 91.448898 382.0 91.914398 871.0 112.985497 710.0 121.001099 375.0 121.029404 999.0 146.778503 426.0 161.358307 360.0 163.451401 364.0 179.071396 592.0 205.087204 487.0 296.405914 416.0 327.122894 828.0 453.307892 420.0 549.952026 511.0 589.439697 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343227 PEPMASS=541.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 200.1044 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343227 SCANS=21688 59.013901 824.0 65.003304 86.0 69.0345 82.0 71.014 478.0 71.050201 116.0 73.029701 110.0 85.029503 64.0 87.045197 776.0 89.024498 599.0 91.460197 150.0 95.050499 81.0 97.029503 223.0 101.024498 220.0 109.029503 111.0 111.008904 161.0 113.024803 96.0 121.0298 87.0 123.045303 65.0 125.024803 92.0 125.096497 70.0 131.035294 168.0 135.045395 91.0 137.024399 372.0 138.032303 435.0 139.003906 285.0 139.112793 137.0 141.018799 107.0 145.030106 85.0 146.037903 146.0 149.045502 251.0 151.039902 207.0 151.060806 79.0 153.055801 73.0 161.082108 92.0 164.048492 96.0 167.050598 66.0 179.071701 198.0 181.050995 496.0 181.086807 63.0 182.058304 277.0 183.066101 986.0 199.098007 209.0 201.113495 999.0 237.077393 73.0 259.025696 70.0 285.006714 72.0 309.044708 68.0 344.111298 76.0 351.013397 74.0 450.995697 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343228 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 184.1257 Da; putative annotation: N/A; putative formula: C14H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_067:scan:3579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343228 SCANS=21689 57.0336 954.0 59.012798 999.0 71.012398 218.0 72.991798 675.0 73.028702 412.0 80.915398 191.0 83.0485 239.0 85.028702 282.0 87.007401 380.0 97.028297 385.0 99.043297 320.0 109.065002 299.0 111.043404 248.0 121.004997 202.0 121.0653 300.0 125.061302 304.0 149.094894 195.0 161.0961 264.0 175.109894 316.0 187.110397 281.0 189.128693 274.0 201.127304 208.0 203.105499 257.0 203.1436 278.0 204.858597 192.0 271.167114 354.0 289.181213 717.0 315.181 200.0 333.176086 475.0 377.170502 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343229 PEPMASS=351.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 183.1309 Da; putative annotation: N/A; putative formula: C9H18N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343229 SCANS=21690 61.988602 41.0 107.036102 144.0 108.044899 72.0 112.984596 74.0 115.038696 864.0 115.077103 112.0 122.0606 307.0 124.0438 77.0 129.058105 178.0 138.056198 163.0 142.086197 41.0 150.055893 979.0 153.068405 280.0 165.064606 223.0 166.050507 336.0 168.065704 999.0 203.088806 99.0 259.107605 224.0 351.185211 98.0 351.208008 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343230 PEPMASS=327.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETIC ACID (delta mass: 153.0283 Da; putative annotation: N/A; putative formula: C4H3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:4061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343230 SCANS=21691 59.012798 333.0 61.984798 999.0 63.139801 285.0 68.9963 285.0 85.022301 285.0 87.003403 285.0 94.979401 285.0 96.988297 285.0 99.037804 285.0 106.915901 285.0 107.042297 285.0 111.044197 285.0 113.018204 285.0 114.046898 285.0 115.0382 285.0 135.040298 285.0 143.042007 285.0 151.044205 285.0 162.6465 285.0 170.034195 285.0 177.033798 285.0 179.034698 285.0 181.054306 285.0 193.066299 285.0 207.131393 285.0 209.069595 285.0 211.129105 285.0 213.001694 285.0 213.110504 285.0 215.016602 285.0 239.047104 333.0 251.125198 285.0 252.0905 285.0 255.0625 285.0 265.06601 285.0 267.060394 333.0 267.230408 285.0 270.086792 285.0 281.100891 666.0 282.254303 285.0 282.821198 285.0 283.1073 999.0 284.587097 285.0 285.104187 333.0 290.023193 285.0 293.142914 285.0 299.174805 333.0 302.098999 285.0 309.071198 285.0 327.116608 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343231 PEPMASS=341.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 66.0087 Da; putative annotation: N/A; putative formula: H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343231 SCANS=21692 43.0154 101.0 44.997299 101.0 55.016201 86.0 57.037998 86.0 57.830399 86.0 58.006802 86.0 58.834999 86.0 59.013 302.0 59.2887 86.0 60.016998 86.0 67.016899 86.0 69.032501 86.0 70.797501 86.0 71.012802 302.0 73.027199 402.0 78.955597 635.0 80.765297 101.0 81.0308 201.0 83.0112 402.0 85.022003 101.0 87.009598 201.0 89.020302 503.0 91.447197 86.0 96.967003 503.0 101.023201 503.0 111.010803 101.0 112.139 86.0 113.020203 402.0 115.040199 101.0 119.030998 201.0 125.019897 101.0 138.983505 86.0 143.038696 86.0 151.108002 86.0 160.964005 101.0 166.970703 101.0 179.054703 86.0 190.958206 86.0 192.981293 86.0 219.062698 86.0 220.970093 101.0 228.024002 86.0 240.2612 86.0 240.897705 86.0 241.0112 201.0 253.044006 101.0 259.021088 999.0 280.240692 86.0 281.246185 644.0 283.264893 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343232 PEPMASS=339.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 160.0384 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343232 SCANS=21693 41.003502 86.0 44.995499 300.0 51.021099 86.0 57.033901 86.0 59.0121 887.0 59.800701 86.0 61.015301 86.0 63.542801 86.0 71.011902 401.0 73.030998 100.0 75.009102 300.0 78.9608 86.0 81.032303 200.0 83.010201 86.0 85.024803 787.0 87.007301 300.0 89.023201 601.0 95.013496 200.0 97.024002 100.0 97.159798 86.0 99.006699 300.0 101.022102 501.0 102.024696 86.0 102.684402 86.0 111.006699 200.0 112.678703 86.0 113.022102 999.0 115.037598 86.0 119.031403 401.0 119.260002 86.0 125.021896 100.0 129.019608 100.0 131.037201 100.0 141.019302 86.0 143.032394 86.0 147.033401 86.0 149.039093 86.0 153.018295 86.0 159.028702 200.0 163.062805 86.0 177.039398 100.0 201.033707 86.0 221.067001 86.0 247.067001 86.0 279.228699 200.0 338.044189 86.0 339.197601 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343233 PEPMASS=428.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 249.049 Da; putative annotation: N/A; putative formula: C11H12N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:3651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343233 SCANS=21694 57.0308 214.0 59.0112 500.0 61.990799 999.0 71.012001 500.0 72.989098 214.0 74.030197 250.0 85.023697 250.0 86.025703 250.0 87.011398 250.0 88.002602 999.0 88.788803 214.0 89.022003 749.0 90.027298 250.0 101.017998 749.0 102.024803 214.0 113.023804 999.0 114.027 500.0 119.034698 500.0 120.034897 250.0 124.041901 214.0 131.034103 250.0 143.027603 214.0 144.941605 214.0 158.952606 214.0 160.035294 214.0 161.037796 250.0 169.986801 214.0 177.041397 214.0 179.063004 250.0 180.057297 250.0 187.519806 214.0 188.2827 214.0 301.986786 214.0 312.159912 214.0 312.952515 214.0 367.347687 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343234 PEPMASS=485.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 396.175 Da; putative annotation: N/A; putative formula: C18H29N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_02_T10_NEG:scan:7630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343234 SCANS=21695 58.005402 102.0 58.005798 104.0 59.012501 198.0 59.012901 323.0 59.013401 342.0 59.013802 226.0 71.011803 142.0 71.012398 446.0 71.013 771.0 71.013496 999.0 71.014099 769.0 71.014702 439.0 71.015198 132.0 72.991501 102.0 72.992104 224.0 72.992699 347.0 72.993301 346.0 72.993896 161.0 83.013496 113.0 83.014198 106.0 85.028503 248.0 85.029297 351.0 85.029999 290.0 85.0308 133.0 87.009201 103.0 89.024002 112.0 89.024803 112.0 101.021797 138.0 101.022697 350.0 101.023697 579.0 101.024696 657.0 101.025597 456.0 101.026604 239.0 113.023003 129.0 113.024101 174.0 113.0252 165.0 113.026398 107.0 143.080994 107.0 143.082703 146.0 143.084305 139.0 194.684998 101.0 221.061096 233.0 221.064194 410.0 221.067307 529.0 221.070404 400.0 221.073502 221.0 294.956696 116.0 294.961487 104.0 485.193298 135.0 485.203491 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343235 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 316.1316 Da; putative annotation: N/A; putative formula: C11H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_035:scan:3876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343235 SCANS=21696 57.033798 413.0 59.013 778.0 73.028503 999.0 87.007896 428.0 87.044701 483.0 116.927399 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343236 PEPMASS=313.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 111.1511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:4002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343236 SCANS=21697 59.013901 18.0 61.123199 12.0 72.3283 14.0 82.969704 13.0 87.008797 16.0 91.121101 13.0 95.797401 15.0 109.022697 14.0 147.7854 13.0 163.900803 17.0 202.068802 13.0 202.078796 999.0 202.957199 14.0 203.082199 138.0 250.953094 13.0 255.196106 16.0 267.232605 21.0 267.893494 13.0 276.769012 13.0 295.228302 44.0 313.128693 31.0 313.165588 65.0 313.202301 39.0 313.238586 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343237 PEPMASS=833.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 574.5831 Da; putative annotation: N/A; putative formula: C43H74O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:13034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343237 SCANS=21698 78.958801 360.0 96.969398 93.0 149.336594 14.0 149.347198 11.0 152.995804 281.0 223.001602 156.0 241.012405 629.0 242.016098 13.0 253.217804 34.0 255.233505 999.0 256.23761 31.0 259.022705 67.0 279.233612 991.0 279.272186 11.0 280.237 42.0 280.368103 10.0 281.248901 68.0 282.252808 36.0 283.256012 25.0 297.038605 59.0 315.049286 35.0 391.226898 143.0 415.229614 16.0 553.280884 76.0 571.290405 16.0 577.285889 13.0 697.217773 10.0 833.519897 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343238 PEPMASS=713.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 550.3281 Da; putative annotation: N/A; putative formula: C31H38N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343238 SCANS=21699 55.018002 40.0 57.033798 51.0 59.0131 544.0 69.034203 54.0 71.013199 218.0 73.0289 265.0 83.013298 54.0 85.028999 209.0 86.000397 128.0 87.003899 45.0 87.008301 312.0 87.044899 129.0 89.024101 79.0 94.305199 50.0 101.0242 144.0 103.0401 193.0 113.024597 65.0 115.040001 304.0 119.0354 52.0 127.040001 121.0 131.034805 425.0 143.034698 503.0 145.050903 150.0 163.061295 354.0 169.123306 999.0 178.503998 72.0 195.139099 61.0 197.154297 392.0 205.072098 359.0 215.164398 60.0 245.4561 49.0 247.082306 62.0 252.260193 54.0 437.762299 56.0 479.249786 502.0 507.278107 181.0 640.918518 61.0 677.402527 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343239 PEPMASS=297.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phomalone (delta mass: 44.0442 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:16100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343239 SCANS=21700 99.0821 131.0 134.6922 268.0 142.197998 397.0 149.997498 246.0 151.230606 269.0 155.274307 108.0 161.260193 153.0 184.445496 151.0 191.224396 277.0 199.118607 197.0 208.068695 638.0 209.096497 202.0 210.317307 340.0 225.282593 585.0 227.3871 604.0 236.030701 327.0 237.2742 434.0 239.191406 359.0 251.003006 127.0 253.099701 999.0 254.158401 285.0 254.984207 251.0 267.146912 588.0 269.453308 217.0 270.186188 345.0 275.045593 158.0 278.251007 505.0 279.151611 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343240 PEPMASS=307.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.0162 Da; putative annotation: N/A; putative formula: C5H9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV4_3:scan:7908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343240 SCANS=21701 53.677399 15.0 54.719601 19.0 66.494499 16.0 71.226898 42.0 81.765404 20.0 117.396797 18.0 121.4729 18.0 130.015594 69.0 131.012695 156.0 134.439499 18.0 137.919495 19.0 146.009506 20.0 174.022705 303.0 175.019806 999.0 177.015396 26.0 202.993393 39.0 217.033493 40.0 218.032898 87.0 219.024399 29.0 220.983597 22.0 244.024597 90.0 245.023605 93.0 247.0 47.0 260.019287 21.0 262.039307 74.0 263.03479 143.0 266.983795 263.0 286.993408 90.0 288.035004 321.0 289.029602 445.0 290.034088 25.0 306.980408 69.0 307.194489 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343241 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 18.0166 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_144_NEG_13Oct16_Lola-WCSH8005:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343241 SCANS=21702 71.160301 53.0 73.193298 28.0 87.068001 46.0 95.211601 21.0 97.154701 156.0 99.109299 33.0 101.161903 46.0 111.124802 30.0 113.226898 30.0 115.169998 37.0 116.100304 49.0 127.084999 25.0 129.179703 85.0 131.107895 61.0 137.119995 19.0 139.096603 30.0 140.752396 29.0 143.061203 25.0 145.144501 41.0 153.208694 47.0 155.144501 55.0 157.110199 130.0 159.259903 54.0 167.167801 12.0 169.091003 25.0 171.069901 45.0 173.201996 21.0 175.176895 39.0 184.198196 11.0 185.220093 87.0 187.257202 38.0 193.335403 14.0 199.188004 61.0 201.030396 64.0 215.141296 42.0 217.2155 23.0 224.983002 20.0 227.229004 143.0 229.106995 260.0 231.0215 103.0 233.014496 12.0 245.136993 308.0 246.320694 18.0 253.085907 59.0 255.289993 31.0 259.207306 52.0 271.103607 999.0 271.950714 74.0 288.578796 20.0 289.346008 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343242 PEPMASS=307.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 79.9462 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_56NEG:scan:5733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343242 SCANS=21703 79.957901 39.0 96.960602 25.0 211.078598 17.0 212.085693 21.0 227.109695 999.0 263.167511 18.0 307.067291 506.0 307.161591 39.0 307.194702 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343243 PEPMASS=523.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 332.2354 Da; putative annotation: N/A; putative formula: C21H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343243 SCANS=21704 57.033901 138.0 59.013302 455.0 61.987801 318.0 68.997597 224.0 71.013496 614.0 73.028999 999.0 78.958702 214.0 79.957001 769.0 80.964897 580.0 81.952904 219.0 82.960701 157.0 83.049896 176.0 85.029198 507.0 87.0084 733.0 92.044296 126.0 95.050003 446.0 97.029701 146.0 101.021797 147.0 107.044701 308.0 111.0364 180.0 121.050301 244.0 123.029198 175.0 125.045502 133.0 135.030396 301.0 137.0466 191.0 149.047897 280.0 151.063202 198.0 152.983505 131.0 161.048492 172.0 161.085297 397.0 163.063904 320.0 167.060501 149.0 173.049698 144.0 174.0578 165.0 179.133194 615.0 187.066498 176.0 191.0616 354.0 203.099396 236.0 227.101898 161.0 231.171097 126.0 259.170288 495.0 261.186707 283.0 283.207794 518.0 325.217499 345.0 333.206299 377.0 401.230011 126.0 415.246704 260.0 427.248291 346.0 445.259705 125.0 523.291687 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343244 PEPMASS=861.675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 682.6188 Da; putative annotation: N/A; putative formula: C46H83OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343244 SCANS=21705 66.167198 11.0 71.0131 650.0 72.0448 18.0 72.992401 24.0 73.028603 15.0 78.958397 356.0 83.013603 17.0 85.028999 80.0 87.008202 19.0 89.024002 999.0 92.077797 32.0 95.013496 20.0 101.0243 576.0 112.985497 101.0 113.024399 348.0 119.035004 575.0 119.043297 26.0 131.035294 50.0 138.340607 13.0 143.034897 68.0 149.0457 31.0 161.0457 67.0 168.043198 195.0 179.056198 201.0 181.580002 13.0 182.351807 13.0 264.56131 12.0 309.316803 210.0 337.31189 15.0 350.342194 13.0 354.338287 23.0 355.322693 126.0 380.351013 24.0 410.364502 985.0 636.594971 27.0 654.608521 103.0 801.653015 137.0 802.653076 49.0 816.658386 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343245 PEPMASS=325.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 144.0613 Da; putative annotation: N/A; putative formula: C7H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343245 SCANS=21706 59.014599 369.0 59.021999 999.0 71.014198 318.0 85.029602 95.0 89.026199 485.0 99.046501 205.0 101.034698 414.0 163.059601 351.0 163.084793 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343246 PEPMASS=445.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 266.1011 Da; putative annotation: N/A; putative formula: C11H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343246 SCANS=21707 59.0131 136.0 59.0196 271.0 71.015701 198.0 71.023399 297.0 85.029602 217.0 89.024498 999.0 101.0252 473.0 119.036301 257.0 161.047302 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343247 PEPMASS=469.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 288.1577 Da; putative annotation: N/A; putative formula: C15H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343247 SCANS=21708 54.569599 295.0 59.013 859.0 61.987202 424.0 68.994499 571.0 71.012802 747.0 72.992401 409.0 73.028603 999.0 80.963997 475.0 83.049599 465.0 85.028503 767.0 87.007896 894.0 95.0494 419.0 97.028503 558.0 99.044296 720.0 101.023499 593.0 103.593597 311.0 112.984596 594.0 113.023499 420.0 121.064903 431.0 125.059898 496.0 139.039398 408.0 149.059998 376.0 153.436798 319.0 165.055298 318.0 213.0961 371.0 225.031601 415.0 303.122711 375.0 305.164093 450.0 423.162903 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343248 PEPMASS=492.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 298.2503 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343248 SCANS=21709 55.017899 14.0 57.033501 15.0 59.012901 291.0 60.900101 11.0 66.973099 11.0 71.0131 215.0 72.0448 13.0 72.844704 10.0 73.028801 47.0 74.514297 17.0 77.451698 11.0 83.0131 15.0 85.0289 140.0 86.0606 13.0 89.023804 140.0 97.029099 16.0 98.060699 15.0 101.024101 80.0 109.029701 42.0 110.739197 10.0 119.035103 16.0 140.071899 77.0 143.107407 17.0 171.138901 485.0 172.475006 12.0 176.578598 11.0 184.170502 511.0 184.187195 17.0 194.103104 244.0 196.446701 10.0 198.964401 11.0 199.170105 11.0 208.169495 18.0 226.181107 22.0 239.884293 15.0 242.213806 14.0 256.191315 16.0 270.206696 80.0 330.229614 64.0 348.239014 999.0 356.634796 11.0 469.685303 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343249 PEPMASS=656.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 153.0482 Da; putative annotation: N/A; putative formula: C5H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_2:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343249 SCANS=21710 71.015198 94.0 101.028503 100.0 113.023201 26.0 119.033501 81.0 161.047607 316.0 179.055099 416.0 221.067902 999.0 281.088013 125.0 341.104401 345.0 383.119293 585.0 425.117889 205.0 485.151306 438.0 545.159302 116.0 545.170898 261.0 546.169922 233.0 550.770325 234.0 594.682007 61.0 594.789795 121.0 596.180115 790.0 596.19812 608.0 596.681091 304.0 647.205383 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343250 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 318.1677 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:10722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343250 SCANS=21711 51.273701 219.0 52.2635 215.0 53.573898 214.0 55.986301 216.0 59.013 999.0 71.0131 636.0 71.326202 197.0 83.769203 257.0 86.714401 218.0 88.833099 216.0 89.024002 849.0 89.517403 254.0 91.913498 511.0 101.0242 900.0 103.039902 359.0 107.898697 243.0 111.133102 239.0 125.024498 495.0 130.163605 258.0 133.345505 258.0 137.024307 386.0 143.034698 274.0 143.214493 325.0 152.011597 241.0 152.554001 253.0 157.014297 256.0 163.061005 504.0 169.014297 825.0 175.112793 294.0 225.535004 301.0 256.401093 241.0 275.019714 339.0 300.998688 816.0 304.951904 265.0 306.749908 272.0 360.324493 312.0 382.393799 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343251 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.064 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343251 SCANS=21712 59.0126 296.0 60.814602 69.0 61.425098 66.0 69.810303 69.0 71.012604 476.0 72.991898 86.0 73.028297 234.0 75.0075 218.0 75.451103 72.0 76.151901 72.0 77.534302 67.0 81.282898 61.0 85.028297 710.0 87.0075 302.0 89.023201 143.0 95.012604 69.0 97.028099 75.0 98.297302 70.0 99.007698 187.0 99.043999 78.0 101.0233 243.0 107.214996 77.0 108.915802 78.0 111.007401 104.0 112.015503 177.0 113.023201 473.0 124.319603 77.0 127.0392 451.0 134.568298 76.0 143.033997 214.0 143.554398 75.0 147.318298 97.0 170.611298 81.0 177.076096 195.0 207.050293 91.0 217.412201 911.0 217.425095 193.0 258.894501 82.0 259.093414 162.0 288.914612 72.0 295.661499 71.0 305.409393 70.0 307.102203 83.0 353.109314 999.0 353.147003 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343252 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 268.0946 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:4927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343252 SCANS=21713 59.013199 184.0 59.2561 98.0 66.086601 109.0 67.238297 101.0 71.013298 360.0 80.038902 111.0 85.029099 136.0 89.024101 239.0 101.0243 388.0 104.915901 123.0 106.026604 108.0 113.0243 211.0 119.035202 119.0 121.352997 113.0 131.035202 227.0 146.748505 132.0 147.662506 127.0 159.030304 218.0 161.046005 463.0 174.955795 812.0 179.056305 123.0 242.943893 195.0 253.675293 127.0 265.959991 115.0 269.006989 114.0 269.102814 999.0 270.106903 330.0 309.834503 119.0 401.144592 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343253 PEPMASS=1269.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 604.3767 Da; putative annotation: N/A; putative formula: C38H52O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8473:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343253 SCANS=21714 85.031303 118.0 89.023903 364.0 99.010201 42.0 101.024803 134.0 113.024902 365.0 114.028801 46.0 119.038498 168.0 125.0252 66.0 131.035904 155.0 137.024399 85.0 143.033798 106.0 149.0448 157.0 161.044907 389.0 162.0513 65.0 179.055298 315.0 180.0625 44.0 221.0672 702.0 222.070404 157.0 223.071701 39.0 263.075989 293.0 264.077606 51.0 323.104797 75.0 365.110992 50.0 383.121704 433.0 384.119385 148.0 385.128296 90.0 423.326294 495.0 424.333008 347.0 425.332611 162.0 485.153595 58.0 617.374512 999.0 618.372498 984.0 619.379028 530.0 620.379883 105.0 647.209778 289.0 648.209473 231.0 649.202515 90.0 701.398315 40.0 702.408386 57.0 899.472473 41.0 1086.522827 157.0 1087.526245 219.0 1088.553345 77.0 1223.576172 257.0 1224.573486 87.0 1265.577393 60.0 1266.58667 236.0 1267.592773 340.0 1268.524414 42.0 1268.599487 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343254 PEPMASS=311.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-2-E010_IR002_211:scan:4794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343254 SCANS=21715 55.5606 70.0 59.012199 862.0 59.135399 73.0 71.012299 999.0 85.027802 116.0 89.022797 808.0 101.022797 445.0 111.043297 99.0 113.023102 190.0 131.033493 186.0 176.744095 98.0 203.651505 117.0 233.556503 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343255 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 118.0267 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-02:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343255 SCANS=21716 59.013199 240.0 71.013298 308.0 72.992599 398.0 73.028999 153.0 75.008301 120.0 78.958702 139.0 80.964897 120.0 85.029297 217.0 87.008499 957.0 87.044701 59.0 88.0401 116.0 89.0242 468.0 94.029602 84.0 96.959999 173.0 96.969498 193.0 97.029404 117.0 99.008499 68.0 99.045097 120.0 100.040398 116.0 101.0243 237.0 103.0037 97.0 105.019302 145.0 110.985397 120.0 111.020203 146.0 111.045097 65.0 113.024498 128.0 115.003799 354.0 115.0401 92.0 116.0718 64.0 117.019501 209.0 118.051003 49.0 129.019394 110.0 131.035095 114.0 132.030304 399.0 133.014404 999.0 134.047394 605.0 135.031097 80.0 143.035202 195.0 147.029694 75.0 155.009903 105.0 159.029907 53.0 161.0457 147.0 164.071899 51.0 167.021103 235.0 168.028 273.0 177.040604 193.0 193.0177 128.0 205.071899 56.0 233.066696 173.0 251.077301 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343256 PEPMASS=333.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 172.0376 Da; putative annotation: N/A; putative formula: C7H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343256 SCANS=21717 59.0126 114.0 68.517998 42.0 69.033203 49.0 71.012497 371.0 72.991798 45.0 73.028099 37.0 83.012497 30.0 85.028099 86.0 87.0075 363.0 89.023102 89.0 90.932297 31.0 94.028801 31.0 95.012398 30.0 95.049103 27.0 97.028198 74.0 99.007599 41.0 99.924698 46.0 101.023201 278.0 109.028198 43.0 111.0075 31.0 111.044098 29.0 112.039299 38.0 113.023201 187.0 115.919601 42.0 116.070702 48.0 116.927498 107.0 125.0233 220.0 125.8918 33.0 126.889397 26.0 137.070297 68.0 139.039307 40.0 139.907303 35.0 143.033905 116.0 151.039093 32.0 161.044601 264.0 165.066406 46.0 167.034698 35.0 179.034195 31.0 183.113098 130.0 189.850403 54.0 197.044403 99.0 214.1082 45.0 237.123703 73.0 255.134796 171.0 281.114685 48.0 287.077393 999.0 287.110992 26.0 287.124786 27.0 333.07901 89.0 333.11499 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343257 PEPMASS=367.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:10609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343257 SCANS=21718 53.0177 54.0 54.684502 63.0 56.938599 69.0 60.971199 63.0 62.1521 59.0 62.524101 72.0 87.968002 72.0 91.912903 127.0 109.029503 103.0 109.820999 68.0 120.017601 68.0 137.230606 79.0 147.045105 109.0 165.493805 82.0 176.047897 166.0 187.039993 77.0 213.055801 113.0 248.841904 70.0 257.858185 73.0 259.281586 83.0 300.998993 496.0 323.092102 560.0 329.138885 157.0 331.154999 999.0 332.158905 190.0 340.215698 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343258 PEPMASS=399.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 206.1643 Da; putative annotation: N/A; putative formula: C14H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:10276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343258 SCANS=21719 57.033001 52.0 59.012402 764.0 59.687401 14.0 61.403099 15.0 61.9869 22.0 62.457298 14.0 71.012299 140.0 72.991402 63.0 73.027802 39.0 75.007103 84.0 78.957497 23.0 79.955803 25.0 85.027901 456.0 87.006798 42.0 89.022797 38.0 95.012299 184.0 95.127296 15.0 99.007004 168.0 101.022598 18.0 103.0019 64.0 113.022697 993.0 117.017403 59.0 121.027199 43.0 129.017502 40.0 141.015106 209.0 145.095901 54.0 152.9944 30.0 153.014801 36.0 168.949402 16.0 171.100006 18.0 175.022903 210.0 175.960098 22.0 190.984695 31.0 193.034302 18.0 223.168594 999.0 224.171097 31.0 234.973801 361.0 255.229797 24.0 317.173096 23.0 317.211487 33.0 358.987701 30.0 374.435211 19.0 378.982208 64.0 398.981293 101.0 399.235413 63.0 399.319489 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343259 PEPMASS=1263.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 955.7324 Da; putative annotation: N/A; putative formula: C54H101NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:3141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343259 SCANS=21720 89.023003 49.0 91.9217 26.0 91.927902 59.0 94.028397 11.0 95.012299 11.0 96.044098 37.0 97.028099 18.0 98.0597 50.0 99.007301 18.0 100.0392 73.0 101.022903 101.0 108.043999 19.0 109.028397 37.0 110.059799 15.0 112.0392 46.0 112.984299 129.0 113.022797 130.0 114.055199 11.0 115.002296 19.0 119.034103 54.0 122.060097 16.0 126.054703 142.0 129.974197 13.0 138.054794 66.0 140.0345 11.0 140.070801 11.0 140.433197 45.0 140.533203 21.0 140.544296 22.0 142.049805 101.0 143.0336 21.0 146.9599 18.0 150.055298 21.0 154.050003 46.0 161.044098 12.0 168.066299 21.0 170.045502 55.0 174.955597 88.0 180.065598 12.0 180.972504 15.0 246.097504 10.0 248.961899 17.0 290.088196 856.0 291.090912 79.0 342.886505 10.0 347.4758 10.0 392.389709 29.0 648.637329 41.0 827.755615 10.0 1263.832031 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343260 PEPMASS=638.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-DIPHOSPHATE (delta mass: 212.0101 Da; putative annotation: N/A; putative formula: C6H5N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3injections_inj2_NEG:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343260 SCANS=21721 197.831207 74.0 197.833298 131.0 197.835403 159.0 197.837494 135.0 197.8396 74.0 290.960693 37.0 290.964386 57.0 290.968201 57.0 290.971893 37.0 328.031891 71.0 328.036407 186.0 328.040894 293.0 328.04541 315.0 328.049896 233.0 328.054413 109.0 355.891113 31.0 355.896088 45.0 355.901215 44.0 386.512207 29.0 386.518005 36.0 386.523712 37.0 407.995697 38.0 408.002014 96.0 408.008209 137.0 408.014404 131.0 408.020599 83.0 408.026886 28.0 426.001404 175.0 426.007996 520.0 426.014709 874.0 426.021301 999.0 426.028015 800.0 426.034607 428.0 426.04129 124.0 484.407898 48.0 484.415985 65.0 484.424011 60.0 484.432098 36.0 502.961304 31.0 502.96991 49.0 502.978394 52.0 502.986908 38.0 540.031128 67.0 540.040588 133.0 540.05011 171.0 540.05957 153.0 540.069092 94.0 540.078613 33.0 626.092529 37.0 626.104309 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343261 PEPMASS=971.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 808.4616 Da; putative annotation: N/A; putative formula: C57H56N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343261 SCANS=21722 71.012299 176.0 72.451897 56.0 73.027901 199.0 82.722603 69.0 85.027802 337.0 87.007202 196.0 89.022797 205.0 91.684303 66.0 95.0121 60.0 99.007202 161.0 101.023102 247.0 103.038597 248.0 111.007202 340.0 113.023003 274.0 115.038498 338.0 119.033501 63.0 131.033401 625.0 139.002197 253.0 143.033401 561.0 145.049103 117.0 163.059799 855.0 164.563705 57.0 171.0289 87.0 172.670197 74.0 205.070801 999.0 218.0186 61.0 218.117599 92.0 247.082108 403.0 277.092712 280.0 280.426697 66.0 367.455597 79.0 437.339294 114.0 457.372314 335.0 501.358398 216.0 611.298279 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343262 PEPMASS=701.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 198.0311 Da; putative annotation: N/A; putative formula: C4H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_7:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343262 SCANS=21723 112.985703 826.0 131.036102 999.0 148.949905 713.0 161.036697 647.0 161.0448 504.0 161.046799 583.0 161.046799 754.0 161.046799 754.0 161.048798 473.0 161.048798 504.0 161.048798 531.0 162.048599 820.0 179.059799 454.0 179.059799 509.0 179.059799 762.0 196.949005 460.0 196.949005 705.0 197.942596 776.0 229.030899 504.0 263.075897 539.0 281.08551 561.0 281.088104 495.0 341.105194 603.0 341.108185 526.0 341.108185 834.0 341.114014 647.0 341.114014 691.0 341.117004 754.0 383.099487 619.0 383.127502 633.0 384.123413 504.0 443.129303 504.0 494.039001 927.0 503.161285 567.0 503.171997 468.0 545.175598 669.0 587.182922 575.0 587.186707 583.0 587.776001 454.0 606.205688 718.0 656.100708 900.0 665.1922 482.0 701.182129 575.0 701.186279 460.0 701.190491 482.0 701.190491 509.0 701.190491 526.0 701.194702 553.0 701.194702 567.0 701.628174 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343263 PEPMASS=308.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid (delta mass: 115.0417 Da; putative annotation: N/A; putative formula: C8H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343263 SCANS=21724 50.322701 18.0 51.9538 21.0 57.0331 67.0 59.009899 31.0 59.012501 294.0 60.630901 19.0 63.743599 22.0 67.017601 23.0 71.012398 184.0 71.663002 21.0 72.991699 52.0 75.007301 233.0 75.942802 25.0 78.307098 23.0 83.011703 26.0 85.028 307.0 87.007202 142.0 89.022903 127.0 92.049103 164.0 95.012398 74.0 99.007301 184.0 103.002197 35.0 113.023003 236.0 115.002296 40.0 116.049004 25.0 117.018204 78.0 129.018005 26.0 131.036194 76.0 132.044098 615.0 134.059906 276.0 144.044098 52.0 160.039307 51.0 178.049896 303.0 229.381699 25.0 234.007996 777.0 236.024399 166.0 247.987198 177.0 262.003601 999.0 265.999786 31.0 308.009491 36.0 308.078094 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343264 PEPMASS=191.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 27.0103 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_A_Burkholderia_sp_URHA0054______Run18:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343264 SCANS=21725 52.544701 67.0 61.986801 104.0 70.067902 84.0 78.422798 71.0 86.195099 75.0 92.0494 104.0 119.686203 68.0 120.044296 999.0 122.0597 387.0 144.044205 128.0 146.059799 291.0 153.435104 67.0 163.087006 157.0 173.911697 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343265 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 184.1258 Da; putative annotation: N/A; putative formula: C14H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_094:scan:3353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343265 SCANS=21726 50.081699 185.0 57.0336 841.0 59.012901 999.0 71.012199 223.0 72.991898 433.0 73.028297 433.0 83.048897 416.0 85.028297 390.0 87.007896 320.0 87.0448 177.0 95.049103 214.0 97.028603 267.0 97.064499 232.0 99.0438 282.0 109.064301 221.0 111.045097 242.0 113.023399 235.0 113.060204 179.0 121.065201 206.0 123.043297 225.0 123.080101 290.0 125.060204 317.0 125.096199 171.0 135.081696 236.0 137.060104 245.0 137.096603 217.0 139.075104 188.0 149.095703 195.0 151.077103 272.0 153.090698 166.0 161.097107 195.0 173.096603 179.0 175.111893 217.0 178.273193 501.0 187.111206 251.0 189.127502 198.0 201.126602 221.0 203.104004 196.0 203.142899 167.0 213.127594 275.0 217.159897 166.0 227.1418 321.0 245.151993 460.0 245.195801 316.0 253.157104 187.0 271.166199 552.0 289.177887 696.0 333.178589 408.0 348.585297 174.0 377.165405 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343266 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 146.0518 Da; putative annotation: N/A; putative formula: C13H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:10086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343266 SCANS=21727 50.111 65.0 57.001999 67.0 58.157799 90.0 59.013199 266.0 59.786701 80.0 63.924198 87.0 71.013298 381.0 73.981598 73.0 85.028999 90.0 89.024101 229.0 91.395599 81.0 92.910896 84.0 99.398598 72.0 101.0242 235.0 111.008904 112.0 112.986298 83.0 113.024498 109.0 128.878006 97.0 131.035095 131.0 143.774704 83.0 150.032196 371.0 161.045593 108.0 169.014099 237.0 177.018997 94.0 189.092194 132.0 191.056503 154.0 201.056198 196.0 217.0504 140.0 241.321899 85.0 242.581299 89.0 257.2742 100.0 275.01889 94.0 300.02771 86.0 309.482788 101.0 311.150391 222.0 324.100311 703.0 325.104401 212.0 339.123505 999.0 340.127289 242.0 386.156006 85.0 409.760193 96.0 437.605103 88.0 489.176605 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343267 PEPMASS=364.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 185.0702 Da; putative annotation: N/A; putative formula: C9H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343267 SCANS=21728 36.966 656.0 41.996899 281.0 57.030998 281.0 59.014599 656.0 69.007301 281.0 70.836998 281.0 71.012199 999.0 72.014099 281.0 72.991699 343.0 79.9533 281.0 83.007896 343.0 85.029099 656.0 87.001099 656.0 88.009399 281.0 89.020897 656.0 93.035202 281.0 100.039001 343.0 101.062103 281.0 112.014801 343.0 113.019501 999.0 117.062103 281.0 119.033401 281.0 125.063202 281.0 127.657204 281.0 128.032196 281.0 140.033401 281.0 141.013 281.0 144.033005 656.0 149.042999 281.0 154.049606 343.0 156.026993 281.0 184.056702 343.0 201.026199 281.0 202.065704 343.0 204.050293 281.0 216.064499 281.0 221.069595 281.0 223.025604 281.0 226.077103 281.0 233.0504 281.0 242.019394 281.0 244.037201 281.0 259.101715 281.0 262.087311 281.0 287.06839 281.0 293.008789 281.0 304.103302 281.0 334.136292 281.0 364.037109 281.0 364.23819 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343268 PEPMASS=387.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 18.0683 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060085:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343268 SCANS=21729 111.039902 10.0 113.058296 361.0 114.155602 21.0 115.088501 26.0 117.039597 10.0 128.964005 149.0 130.084305 14.0 131.074097 80.0 156.953796 255.0 158.100494 27.0 163.029404 18.0 174.976807 248.0 175.9944 21.0 193.082596 148.0 194.1315 19.0 211.087097 46.0 267.053101 11.0 269.185089 76.0 270.199493 12.0 273.26709 15.0 297.217194 17.0 298.081085 12.0 301.118011 14.0 303.184296 15.0 327.17691 218.0 328.319885 41.0 341.080994 30.0 343.134613 209.0 344.242706 51.0 351.283386 14.0 353.391113 24.0 355.104095 60.0 369.127686 999.0 370.210114 233.0 371.185791 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343269 PEPMASS=525.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 332.1124 Da; putative annotation: N/A; putative formula: C16H28O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343269 SCANS=21730 57.032902 20.0 59.012299 334.0 69.033096 42.0 71.012398 620.0 73.028099 39.0 83.012497 26.0 85.028099 569.0 87.001801 22.0 87.007401 999.0 89.023003 597.0 95.012604 45.0 97.027901 40.0 99.007401 50.0 101.023102 348.0 103.038803 111.0 109.0289 24.0 111.0075 41.0 111.043701 39.0 113.015297 42.0 113.023201 940.0 115.002296 221.0 116.898201 20.0 119.033798 245.0 125.023201 171.0 127.039101 121.0 129.018295 32.0 131.033707 48.0 139.003006 79.0 139.038895 27.0 151.039398 142.0 157.013397 574.0 161.0448 149.0 169.049393 31.0 171.802994 19.0 175.024307 414.0 177.054901 38.0 179.055695 35.0 195.066193 23.0 205.050903 29.0 217.035797 25.0 223.062805 27.0 241.036499 131.0 285.062195 192.0 290.088715 34.0 346.467499 19.0 358.065887 20.0 379.264008 23.0 421.101501 564.0 447.114288 82.0 465.126312 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343270 PEPMASS=726.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 577.2039 Da; putative annotation: N/A; putative formula: C23H36N3O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343270 SCANS=21731 52.726002 24.0 54.929001 27.0 71.012398 149.0 76.956299 26.0 85.028099 141.0 89.023201 62.0 92.661697 46.0 93.396896 28.0 101.023102 351.0 107.604698 28.0 113.023201 428.0 117.042999 28.0 131.033798 999.0 131.106903 37.0 138.272705 28.0 149.044601 206.0 164.704895 37.0 178.224899 31.0 180.066193 168.0 191.055801 374.0 263.078888 220.0 318.319092 27.0 323.098694 117.0 395.121002 538.0 467.146912 37.0 512.092224 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343271 PEPMASS=197.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 72.0109 Da; putative annotation: N/A; putative formula: C5N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343271 SCANS=21732 59.015499 388.0 82.029602 70.0 82.960602 531.0 84.009499 427.0 95.017998 76.0 97.046799 153.0 107.0494 161.0 109.0476 162.0 125.036102 999.0 125.059898 434.0 137.026993 728.0 153.066406 769.0 167.059601 402.0 197.067902 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343272 PEPMASS=662.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 469.3776 Da; putative annotation: N/A; putative formula: C28H55NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ138_neg_1:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343272 SCANS=21733 57.033501 117.0 59.012798 262.0 59.030602 88.0 61.042599 86.0 71.012802 505.0 72.991997 185.0 75.007797 193.0 78.917999 155.0 85.028503 439.0 87.007599 170.0 96.444901 86.0 99.007896 139.0 100.574699 98.0 113.023003 598.0 126.904297 164.0 157.539902 101.0 218.431702 447.0 218.458893 334.0 240.206696 98.0 242.175507 177.0 243.195007 115.0 260.187195 169.0 303.165894 158.0 332.355408 100.0 468.370392 360.0 486.3815 402.0 600.41449 143.0 639.231873 103.0 662.412109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343273 PEPMASS=217.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 23.9578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_3_neg:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343273 SCANS=21734 83.107597 26.0 99.111198 15.0 111.084 14.0 123.141403 13.0 124.014 14.0 125.058197 25.0 127.050102 14.0 135.037399 56.0 154.162598 20.0 155.141098 31.0 156.980301 107.0 158.377594 19.0 159.089203 18.0 172.095398 73.0 172.960495 999.0 174.025208 52.0 175.029007 202.0 177.032501 16.0 187.122406 34.0 188.061096 37.0 189.013504 36.0 190.113693 19.0 197.141098 15.0 198.191498 33.0 199.178802 139.0 216.951599 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343274 PEPMASS=723.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 366.1203 Da; putative annotation: N/A; putative formula: C17H10N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343274 SCANS=21735 59.014301 15.0 72.869797 17.0 89.025002 15.0 94.562599 14.0 99.009003 15.0 102.9618 13.0 107.816101 13.0 253.627808 13.0 313.218597 720.0 339.199585 34.0 357.20871 999.0 698.883118 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343275 PEPMASS=322.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 132.0767 Da; putative annotation: N/A; putative formula: C2H8N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:3757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343275 SCANS=21736 85.067101 21.0 113.060204 32.0 115.089996 98.0 116.046501 33.0 118.071602 116.0 127.868698 52.0 128.0522 250.0 131.071106 511.0 144.046097 999.0 146.061203 768.0 162.836807 78.0 162.847595 39.0 164.830307 59.0 181.076004 20.0 190.050995 84.0 191.010498 21.0 192.071106 63.0 220.070007 90.0 236.154999 93.0 278.153412 101.0 322.162994 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343276 PEPMASS=327.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 118.0916 Da; putative annotation: N/A; putative formula: C8H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:3761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343276 SCANS=21737 116.074997 469.0 117.071098 286.0 117.087502 86.0 127.055702 208.0 132.021606 30.0 154.074707 33.0 155.083405 148.0 166.092407 34.0 167.089996 239.0 171.148697 104.0 172.155899 156.0 182.146393 143.0 183.105499 500.0 184.097397 36.0 184.112198 107.0 184.125198 72.0 209.090393 248.0 210.101501 591.0 240.126007 164.0 259.126495 170.0 283.183594 555.0 327.174011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343277 PEPMASS=485.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 144.0685 Da; putative annotation: N/A; putative formula: C9H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343277 SCANS=21738 57.376202 20.0 59.0126 134.0 71.012497 192.0 73.028198 37.0 75.444298 19.0 75.991203 20.0 83.012398 20.0 84.496902 19.0 85.028198 56.0 87.007401 37.0 89.023201 111.0 101.023102 172.0 106.726303 21.0 112.448402 21.0 113.0233 99.0 119.033699 52.0 119.1632 25.0 131.033707 86.0 161.023804 31.0 161.044601 75.0 161.071106 272.0 162.074295 31.0 167.033798 49.0 175.086899 161.0 181.742706 24.0 187.086807 28.0 189.066101 999.0 190.069702 114.0 203.081696 220.0 204.085602 29.0 221.065704 65.0 305.114197 93.0 452.739807 28.0 460.281586 25.0 474.855713 25.0 485.178101 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343278 PEPMASS=530.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 189.0436 Da; putative annotation: N/A; putative formula: C3H7N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343278 SCANS=21739 101.026604 24.0 162.054993 103.0 206.046799 535.0 248.0578 266.0 278.068787 188.0 306.079102 70.0 308.080994 156.0 341.110291 104.0 368.095306 523.0 368.126801 46.0 410.124207 163.0 440.109009 51.0 440.126495 237.0 470.133911 201.0 530.110107 19.0 530.151917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343279 PEPMASS=625.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 428.1303 Da; putative annotation: N/A; putative formula: C24H28OS3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343279 SCANS=21740 101.0233 13.0 111.005402 27.0 113.024101 54.0 121.032097 75.0 134.037292 44.0 138.026398 70.0 153.054092 168.0 161.045898 86.0 173.093002 34.0 182.022995 201.0 183.033005 115.0 193.050201 107.0 197.044998 999.0 198.0466 24.0 203.071396 25.0 209.116898 49.0 253.112793 68.0 283.101501 115.0 359.176605 97.0 625.191528 53.0 625.268127 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343280 PEPMASS=637.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 134.0361 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343280 SCANS=21741 59.012299 139.0 61.986698 49.0 71.012299 119.0 71.853897 35.0 80.201897 33.0 82.715897 32.0 85.028 65.0 85.474503 33.0 87.0075 94.0 89.022797 153.0 91.801201 143.0 93.033401 293.0 101.022598 109.0 102.1315 32.0 108.334503 36.0 113.022797 164.0 119.0336 80.0 123.0438 49.0 137.023193 999.0 146.998993 36.0 151.038696 296.0 161.023102 300.0 161.043594 36.0 179.033905 88.0 253.049805 92.0 253.071899 143.0 281.066315 36.0 313.09259 99.0 355.105103 43.0 388.6633 44.0 439.842987 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343281 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 178.069 Da; putative annotation: N/A; putative formula: C6H15N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343281 SCANS=21742 87.043503 14.0 101.059402 34.0 121.028397 51.0 133.028305 143.0 134.035995 15.0 135.043793 20.0 137.023499 30.0 139.039001 21.0 148.015503 69.0 150.031097 165.0 161.023102 52.0 164.046906 13.0 177.018402 40.0 178.026398 11.0 179.033997 14.0 179.070404 36.0 192.041901 306.0 193.049805 999.0 195.173904 21.0 207.065308 19.0 227.164505 18.0 290.985504 19.0 297.076904 64.0 325.071289 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343282 PEPMASS=599.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 406.1613 Da; putative annotation: N/A; putative formula: C18H18N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343282 SCANS=21743 85.029297 70.0 87.024498 38.0 89.0242 58.0 113.024498 597.0 121.951797 39.0 131.035004 90.0 134.474792 37.0 142.050797 53.0 143.278 39.0 146.813293 37.0 175.024597 140.0 193.035599 999.0 195.539093 44.0 228.742401 44.0 292.838501 43.0 394.360107 40.0 396.114014 147.0 599.196777 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343283 PEPMASS=542.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salbutamol - 30.0 eV (delta mass: 304.3496 Da; putative annotation: N/A; putative formula: C23H44O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_0HRS_E_LIPID_009_NEG_24April17_Polaroid_HSST-T3-A923:scan:13475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343283 SCANS=21744 115.9272 19.0 191.014099 16.0 204.198196 14.0 219.138901 16.0 220.133896 999.0 221.044998 63.0 227.118301 22.0 239.125595 14.0 267.124695 20.0 311.518494 44.0 320.966309 17.0 322.623199 14.0 340.524597 24.0 344.227509 20.0 349.712585 17.0 376.162201 22.0 378.35141 45.0 381.338501 31.0 382.29541 14.0 396.204987 24.0 397.191711 19.0 410.396515 24.0 412.331085 16.0 421.457703 44.0 424.562286 90.0 426.05011 34.0 453.318115 30.0 456.300812 27.0 459.983612 17.0 461.023987 84.0 470.393005 19.0 474.935608 13.0 479.256195 68.0 480.091003 60.0 481.536285 36.0 482.550201 160.0 484.396088 32.0 494.205109 26.0 497.286194 14.0 498.431793 58.0 499.414001 16.0 501.497406 62.0 504.46109 15.0 511.026001 62.0 512.443909 24.0 514.71228 35.0 515.3974 23.0 522.430481 32.0 524.48053 240.0 525.483093 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343284 PEPMASS=327.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 155.059 Da; putative annotation: (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid; putative formula: C7H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:23_b2t2_Nrp:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343284 SCANS=21745 58.8353 20.0 80.341797 18.0 110.060204 47.0 112.051598 21.0 112.075996 25.0 126.055702 20.0 130.086594 58.0 145.066299 23.0 157.052795 140.0 171.068405 371.0 172.076202 999.0 184.076904 47.0 186.055099 89.0 199.180893 22.0 200.072205 33.0 233.425995 18.0 271.165497 27.0 283.147308 34.0 327.138214 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343285 PEPMASS=711.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 550.3533 Da; putative annotation: N/A; putative formula: C33H42N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343285 SCANS=21746 50.282299 99.0 71.012604 226.0 73.028397 153.0 88.526802 91.0 101.023003 341.0 113.023697 132.0 161.044907 233.0 167.034195 179.0 267.88089 96.0 280.039886 124.0 288.301605 97.0 298.269714 96.0 621.396179 623.0 665.394714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343286 PEPMASS=190.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 25.9095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine05_Top10_NEG:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343286 SCANS=21747 56.995098 250.0 56.995499 219.0 57.033901 195.0 59.984299 186.0 59.984798 254.0 59.985199 204.0 61.988602 229.0 61.988998 282.0 61.989498 205.0 71.012901 185.0 71.013496 239.0 72.9916 182.0 72.992203 339.0 72.992798 483.0 72.993301 421.0 72.993896 252.0 75.007599 200.0 75.008301 299.0 75.008904 277.0 84.990601 208.0 84.991402 181.0 85.028702 275.0 85.029404 400.0 85.030197 355.0 85.030899 212.0 108.021896 197.0 109.026497 196.0 109.027603 507.0 109.028702 845.0 109.0298 999.0 109.030899 714.0 109.031898 388.0 129.017105 220.0 129.018494 363.0 129.019897 422.0 129.021301 295.0 147.025894 244.0 147.027603 509.0 147.029297 787.0 147.031006 771.0 147.0327 486.0 147.034393 221.0 190.940796 181.0 190.943298 272.0 190.945801 243.0 190.976898 321.0 190.979401 539.0 190.981903 601.0 190.984406 424.0 190.986893 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343287 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:10398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343287 SCANS=21748 53.484299 228.0 59.013199 626.0 60.216499 248.0 64.194504 256.0 65.983299 243.0 66.906502 245.0 71.013298 620.0 73.028999 255.0 82.531303 255.0 83.845802 264.0 89.024101 758.0 91.913002 434.0 94.364998 255.0 95.362503 242.0 98.467102 283.0 101.0242 999.0 103.276001 295.0 112.985703 427.0 113.0243 651.0 121.029404 288.0 123.451698 258.0 123.531898 272.0 125.024399 675.0 128.916306 282.0 131.034897 538.0 135.044998 327.0 151.958099 268.0 161.045807 502.0 169.014099 787.0 194.380997 316.0 203.071304 913.0 204.0746 412.0 214.650604 341.0 224.1008 298.0 259.060791 532.0 279.069794 283.0 293.764587 293.0 325.1073 309.0 326.112793 507.0 399.23941 451.0 450.556305 362.0 521.660522 344.0 530.443481 375.0 533.657593 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343288 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 254.0789 Da; putative annotation: N/A; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343288 SCANS=21749 65.594803 41.0 68.996803 69.0 71.208801 86.0 73.623901 41.0 95.012703 101.0 119.290497 48.0 123.007202 102.0 137.023102 288.0 138.031006 113.0 153.054703 110.0 165.018005 671.0 171.003403 45.0 180.041794 466.0 193.013 100.0 195.0289 175.0 195.065201 275.0 208.036102 97.0 210.052399 192.0 223.060394 341.0 225.076202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343289 PEPMASS=285.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 76.0174 Da; putative annotation: N/A; putative formula: C3N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC111:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343289 SCANS=21750 50.802299 43.0 53.9161 34.0 57.0331 84.0 61.570202 42.0 72.991898 56.0 73.120697 45.0 79.856598 49.0 83.761002 44.0 85.028297 85.0 88.395302 41.0 89.022697 57.0 91.903 267.0 91.909203 134.0 92.926498 672.0 94.9188 48.0 94.923599 443.0 99.9245 347.0 102.4869 51.0 107.048698 205.0 109.028099 76.0 115.918999 66.0 118.898598 80.0 123.043999 112.0 125.0336 86.0 125.059898 60.0 134.0103 46.0 134.8936 55.0 147.401093 48.0 151.039505 350.0 152.881699 59.0 160.535995 53.0 165.091003 999.0 165.905396 70.0 167.070404 97.0 205.107697 114.0 209.081696 888.0 227.971405 49.0 241.108398 66.0 248.014496 461.0 248.999695 356.0 249.0233 102.0 253.058701 66.0 284.267212 114.0 284.994812 161.0 285.100189 347.0 285.136902 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343290 PEPMASS=245.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cinnamic acid (delta mass: 98.9258 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:2130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343290 SCANS=21751 60.992802 36.0 98.024902 59.0 99.926003 660.0 100.040703 21.0 100.926102 74.0 113.926498 13.0 115.920898 999.0 116.921402 116.0 116.928802 668.0 117.919601 12.0 117.929001 87.0 131.915802 49.0 132.916199 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343291 PEPMASS=190.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 44.058 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343291 SCANS=21752 128.0504 34.0 131.037598 31.0 132.045395 10.0 144.045395 210.0 146.061096 999.0 162.055405 13.0 172.040207 43.0 190.050903 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343292 PEPMASS=529.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.1834 Da; putative annotation: N/A; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:10650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343292 SCANS=21753 52.3769 159.0 57.088699 161.0 59.013199 273.0 60.8106 168.0 71.013298 999.0 71.907097 173.0 72.331902 189.0 73.028999 339.0 85.029099 382.0 89.024002 314.0 89.149902 199.0 91.912598 399.0 99.008698 248.0 101.0243 871.0 101.599998 189.0 102.604897 174.0 112.985603 479.0 113.0243 379.0 125.0243 441.0 161.045303 949.0 174.955994 475.0 179.808502 208.0 190.928101 222.0 207.019699 230.0 209.208496 197.0 276.099792 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343293 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A10:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343293 SCANS=21754 56.298302 66.0 57.033798 116.0 59.0131 173.0 62.5742 81.0 62.975201 68.0 69.033997 103.0 71.049698 999.0 73.028999 111.0 77.369598 79.0 83.049896 142.0 85.029198 102.0 86.488503 76.0 87.0448 399.0 89.5243 71.0 91.499397 75.0 97.029404 287.0 97.065804 164.0 109.065804 98.0 113.024696 231.0 115.040199 825.0 118.208603 76.0 123.081703 79.0 144.8228 74.0 152.673203 83.0 171.104401 72.0 185.119003 279.0 187.100601 84.0 211.096802 113.0 229.073807 93.0 229.107895 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343294 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 206.0949 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_6:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343294 SCANS=21755 57.0336 349.0 59.012901 441.0 71.012703 246.0 72.992203 369.0 73.028503 386.0 78.958099 166.0 79.9562 337.0 80.964104 430.0 83.049103 182.0 85.028603 299.0 87.008003 546.0 95.049301 167.0 97.028297 166.0 99.0075 169.0 99.043999 218.0 101.023598 242.0 109.028603 154.0 111.007797 209.0 111.0439 212.0 113.023598 346.0 115.039597 154.0 121.064903 212.0 123.044296 230.0 125.023201 204.0 125.060204 208.0 127.039101 208.0 137.060501 279.0 139.039307 232.0 147.080902 212.0 151.076401 305.0 159.080902 159.0 163.076294 222.0 165.054794 196.0 175.0755 179.0 177.091797 153.0 179.070496 155.0 187.076797 218.0 189.091599 200.0 193.050797 182.0 205.087402 221.0 217.123596 184.0 219.102707 177.0 225.628799 210.0 231.101593 173.0 235.098907 153.0 249.078903 170.0 399.12381 172.0 407.136902 249.0 443.100403 999.0 443.168091 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343295 PEPMASS=440.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 288.058 Da; putative annotation: N/A; putative formula: C14H14N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343295 SCANS=21756 66.034103 58.0 80.050201 147.0 108.043503 119.0 116.045303 46.0 131.079895 33.0 134.061203 454.0 147.045395 17.0 152.0159 79.0 152.035294 556.0 196.061905 999.0 199.061996 182.0 308.157013 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343296 PEPMASS=313.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0246 Da; putative annotation: N/A; putative formula: C4H8O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343296 SCANS=21757 59.013401 107.0 71.012398 271.0 71.012901 486.0 71.013496 657.0 71.014099 537.0 71.014603 319.0 71.015198 121.0 72.991501 126.0 72.992104 327.0 72.992699 488.0 72.993301 445.0 72.993797 264.0 75.007599 110.0 75.008301 167.0 75.008904 174.0 75.009499 127.0 85.027802 350.0 85.028603 680.0 85.029297 999.0 85.030098 902.0 85.0308 548.0 85.031502 222.0 93.033096 161.0 93.033997 351.0 93.034798 433.0 93.035698 315.0 93.036499 133.0 99.008202 156.0 99.009102 182.0 99.010002 143.0 113.021599 271.0 113.022697 608.0 113.023804 965.0 113.025002 958.0 113.0261 612.0 113.027298 289.0 123.769096 111.0 137.019699 137.0 137.021194 451.0 137.022705 778.0 137.0242 966.0 137.025803 727.0 137.027298 420.0 137.028793 146.0 193.031296 144.0 193.033798 215.0 193.036407 220.0 193.038895 157.0 234.785507 108.0 276.338806 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343297 PEPMASS=226.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 93.0212 Da; putative annotation: N/A; putative formula: C5H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D007d0:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343297 SCANS=21758 65.0131 908.0 65.9972 128.0 66.0084 999.0 81.044701 125.0 82.039703 353.0 89.0131 144.0 90.0084 252.0 91.028801 238.0 92.024002 197.0 102.008499 227.0 106.040001 815.0 107.035004 227.0 116.0243 293.0 117.027298 114.0 120.043404 210.0 120.055397 268.0 130.0401 173.0 131.035294 211.0 132.055695 246.0 133.050797 305.0 143.035202 287.0 144.055496 146.0 145.038498 270.0 145.0513 293.0 146.046295 128.0 156.056 247.0 157.050598 689.0 158.034698 147.0 158.046295 219.0 158.072098 248.0 159.066895 289.0 160.061096 158.0 161.082901 216.0 162.077698 134.0 167.035797 139.0 171.0672 239.0 172.0495 176.0 172.0625 279.0 173.082306 119.0 184.063202 392.0 184.087799 121.0 185.045105 142.0 185.082703 893.0 186.065598 268.0 198.078598 209.0 199.0616 386.0 199.077301 475.0 200.094498 124.0 226.089493 591.0 226.110992 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343298 PEPMASS=437.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 99.9152 Da; putative annotation: N/A; putative formula: C2H-1O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ136_neg_1:scan:5061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343298 SCANS=21759 61.0429 47.0 67.147598 53.0 75.147102 60.0 78.917801 137.0 80.915604 88.0 96.959198 75.0 99.924896 75.0 116.927597 999.0 129.672806 48.0 216.989197 61.0 221.463699 105.0 221.488907 71.0 221.739395 59.0 252.989395 130.0 256.975708 42.0 266.986511 113.0 272.995605 419.0 290.987915 73.0 293.002197 126.0 328.987213 52.0 336.995392 57.0 356.981415 47.0 376.987488 124.0 396.990295 63.0 416.978607 118.0 436.99649 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343299 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SU-5416 (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343299 SCANS=21760 73.027901 13.0 88.986504 11.0 99.0438 10.0 110.023499 12.0 111.042999 12.0 123.043602 18.0 125.059097 15.0 135.079803 18.0 136.051697 40.0 137.059402 18.0 139.074905 16.0 151.075394 23.0 164.082901 49.0 167.033798 11.0 175.111893 17.0 178.098602 25.0 192.114105 27.0 193.122406 336.0 197.128906 11.0 203.070297 11.0 204.078201 148.0 207.101501 23.0 219.102707 46.0 236.104797 26.0 237.112793 999.0 241.117996 31.0 275.104889 10.0 399.165985 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343300 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343300 SCANS=21761 107.036598 489.0 108.046303 768.0 121.050903 130.0 122.059799 392.0 136.039505 999.0 138.056 659.0 150.051605 145.0 166.052399 457.0 168.056793 77.0 168.072296 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343301 PEPMASS=745.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 578.1795 Da; putative annotation: N/A; putative formula: C24H30N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:21100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343301 SCANS=21762 56.3606 49.0 61.9869 643.0 63.991699 49.0 81.033096 65.0 83.012199 53.0 92.175102 83.0 93.0336 88.0 95.806099 54.0 112.984299 130.0 119.049103 229.0 123.0439 222.0 125.023102 641.0 129.974396 131.0 145.028 325.0 146.964905 110.0 167.033905 750.0 174.955307 81.0 179.033997 69.0 191.945496 96.0 223.076904 91.0 257.163208 57.0 273.076813 999.0 274.081085 131.0 419.115692 119.0 435.13031 157.0 539.171082 132.0 583.162598 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343302 PEPMASS=299.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 120.0573 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H6:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343302 SCANS=21763 52.746498 250.0 57.602501 323.0 59.0131 483.0 67.0895 224.0 69.049896 281.0 69.069298 278.0 71.013199 554.0 74.837601 235.0 77.560204 276.0 77.847298 248.0 84.574203 318.0 89.024002 999.0 99.008904 343.0 101.0243 782.0 119.034897 358.0 119.050003 411.0 122.3592 316.0 199.071793 286.0 215.261703 350.0 279.039215 411.0 299.148804 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343303 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 296.3238 Da; putative annotation: N/A; putative formula: C19H40N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S062:scan:20735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343303 SCANS=21764 113.025703 207.0 167.107498 75.0 175.024902 142.0 284.096588 62.0 314.143585 76.0 329.160187 148.0 335.222687 77.0 343.139099 999.0 344.142792 233.0 345.141998 72.0 367.151611 64.0 383.157898 164.0 385.17099 445.0 386.174713 72.0 387.162598 88.0 389.186615 56.0 413.216492 109.0 427.204712 56.0 428.209808 61.0 429.210114 186.0 431.226593 185.0 445.184204 55.0 445.214508 53.0 447.188599 53.0 447.208588 53.0 453.212006 62.0 459.240204 193.0 460.237793 73.0 476.088501 55.0 477.218292 80.0 481.237915 119.0 615.308228 89.0 621.221008 62.0 625.351929 122.0 628.330383 158.0 629.254883 86.0 629.342224 63.0 632.276917 53.0 643.311096 59.0 649.276917 67.0 664.309998 110.0 666.292114 59.0 675.303284 74.0 683.273926 60.0 683.30542 60.0 687.282471 257.0 688.281128 82.0 689.349426 55.0 695.296814 78.0 696.323486 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343304 PEPMASS=243.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 78.0469 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B2:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343304 SCANS=21765 50.296299 95.0 56.6115 98.0 59.013302 606.0 60.986401 436.0 71.013199 273.0 71.954102 109.0 72.992599 354.0 73.029099 248.0 75.0084 999.0 78.958504 140.0 81.034401 132.0 83.013603 142.0 83.049797 184.0 85.029099 292.0 86.986099 200.0 87.008499 224.0 87.044899 257.0 95.050003 245.0 97.065903 131.0 99.008499 545.0 99.044899 238.0 100.627197 126.0 102.975403 225.0 103.284698 124.0 111.044998 215.0 113.024597 243.0 113.060997 257.0 115.039597 150.0 123.081596 120.0 125.060799 142.0 125.097198 136.0 139.040298 318.0 139.076599 548.0 145.051407 138.0 153.944794 153.0 160.940399 148.0 165.055603 283.0 165.092606 179.0 183.066101 658.0 183.1026 306.0 186.951904 676.0 187.098099 464.0 201.078094 176.0 201.113907 247.0 202.928604 243.0 227.093094 407.0 227.576004 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343305 PEPMASS=908.587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 729.5308 Da; putative annotation: N/A; putative formula: C40H76NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:6480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343305 SCANS=21766 65.745003 23.0 68.542603 92.0 71.012497 527.0 73.028 56.0 73.825798 21.0 74.962502 22.0 75.7192 19.0 81.686897 24.0 83.012398 30.0 84.868202 21.0 85.028198 54.0 87.007401 33.0 89.023102 806.0 92.926804 147.0 94.923798 267.0 95.012604 22.0 96.149101 24.0 97.028198 50.0 97.277298 24.0 101.019997 40.0 101.023201 999.0 104.388702 23.0 113.023399 515.0 119.033997 625.0 124.609703 24.0 143.034103 106.0 144.489502 22.0 154.883896 26.0 161.0448 104.0 166.246002 25.0 179.055603 224.0 189.002594 25.0 194.764008 28.0 195.876007 25.0 220.180099 28.0 221.066101 33.0 258.693512 24.0 269.248993 87.0 368.844086 28.0 442.452698 23.0 512.218628 26.0 521.470581 30.0 554.308594 26.0 683.440491 28.0 828.160828 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343306 PEPMASS=613.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.1635 Da; putative annotation: N/A; putative formula: C10H22N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343306 SCANS=21767 52.755798 22.0 57.0331 106.0 58.274601 22.0 61.830502 23.0 90.971703 27.0 93.033302 83.0 97.015503 42.0 99.0439 857.0 111.043999 65.0 119.049004 130.0 120.080803 133.0 124.0756 748.0 134.096603 122.0 147.044296 49.0 163.076294 144.0 189.055206 51.0 190.123505 70.0 205.0672 58.0 205.086395 951.0 205.104904 50.0 217.086304 49.0 255.149902 50.0 256.262604 30.0 257.165985 820.0 258.17041 35.0 270.690186 34.0 289.157013 93.0 309.115295 32.0 311.129211 999.0 312.131989 64.0 332.286194 28.0 465.23999 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343307 PEPMASS=245.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 67.8962 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002432:YW_20201206_264:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343307 SCANS=21768 56.820301 63.0 59.013699 164.0 83.290604 63.0 83.837997 66.0 84.032402 86.0 100.933601 83.0 134.060898 236.0 143.951797 119.0 144.581802 69.0 156.959595 94.0 159.236801 65.0 175.941803 124.0 178.042999 83.0 178.050598 999.0 179.238602 66.0 179.473206 69.0 189.957199 127.0 200.949799 150.0 201.957397 137.0 202.798203 82.0 204.334503 70.0 211.927307 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343308 PEPMASS=965.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 804.4443 Da; putative annotation: N/A; putative formula: C39H68N2O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343308 SCANS=21769 71.012802 697.0 73.028099 213.0 89.023201 851.0 94.965401 199.0 101.0233 729.0 113.022797 264.0 126.903603 211.0 161.044495 522.0 303.161804 767.0 340.670502 258.0 628.786316 256.0 767.457825 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343309 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 18.0478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343309 SCANS=21770 57.033798 156.0 59.012901 460.0 71.012901 334.0 71.049103 149.0 72.992104 414.0 73.028397 330.0 75.007797 199.0 79.956398 131.0 80.964302 452.0 83.049301 142.0 85.028702 362.0 86.024101 134.0 87.007797 306.0 89.0233 157.0 95.0494 145.0 97.028297 155.0 99.007599 202.0 99.044296 206.0 101.023697 292.0 109.028801 130.0 109.064903 135.0 111.044502 213.0 112.039299 160.0 113.023399 260.0 113.060204 129.0 115.039398 174.0 121.065102 131.0 123.044502 234.0 128.034897 161.0 135.080902 137.0 138.055206 147.0 139.038895 139.0 140.071396 352.0 149.059998 159.0 163.076401 151.0 175.112305 177.0 177.091202 133.0 193.085403 151.0 201.090393 131.0 219.102402 179.0 219.680801 402.0 237.113403 157.0 281.102295 198.0 325.092712 276.0 325.129486 168.0 343.097595 143.0 343.1362 269.0 369.076813 338.0 387.094299 999.0 387.141388 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343310 PEPMASS=731.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 552.3149 Da; putative annotation: N/A; putative formula: C32H40N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_H2_129_127:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343310 SCANS=21771 53.215099 212.0 59.013 999.0 61.9566 190.0 70.630402 186.0 71.0131 513.0 71.159302 234.0 75.463402 195.0 75.529297 215.0 78.208199 254.0 79.810997 223.0 89.023903 802.0 90.793098 248.0 101.024101 634.0 179.056503 307.0 219.333801 238.0 231.704498 248.0 484.445007 268.0 671.343079 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343311 PEPMASS=730.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 348.3754 Da; putative annotation: N/A; putative formula: C25H48) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343311 SCANS=21772 54.1315 136.0 54.989601 156.0 55.877899 166.0 56.657299 153.0 59.012299 967.0 60.026001 145.0 71.012497 434.0 72.3508 157.0 74.023201 409.0 84.190804 164.0 85.125504 165.0 89.022797 999.0 89.929298 188.0 101.023003 618.0 112.984901 195.0 113.022903 428.0 116.926697 231.0 119.033501 506.0 240.012497 193.0 244.221405 193.0 301.212585 184.0 365.377991 236.0 453.817413 199.0 565.064819 203.0 615.454712 229.0 641.022827 220.0 657.214722 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343312 PEPMASS=255.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 42.9962 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:9765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343312 SCANS=21773 55.0186 156.0 56.022202 45.0 57.034401 23.0 59.0135 36.0 81.070602 43.0 82.073898 38.0 85.029099 74.0 86.037003 200.0 87.040298 87.0 96.248001 20.0 99.816002 20.0 104.083 18.0 108.053497 36.0 109.065697 112.0 110.069 135.0 116.928497 100.0 140.0802 33.0 148.085098 23.0 150.100296 98.0 153.055405 29.0 154.059204 92.0 167.107895 59.0 168.111206 212.0 211.098099 95.0 212.077698 31.0 212.101395 999.0 212.135803 24.0 222.398895 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343313 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 176.0318 Da; putative annotation: N/A; putative formula: C6H8O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343313 SCANS=21774 51.784901 11.0 57.033199 15.0 59.012402 60.0 61.058601 11.0 67.017502 24.0 69.033203 21.0 69.762604 42.0 71.012497 85.0 72.991699 33.0 75.007202 46.0 81.033302 24.0 85.028297 52.0 87.007103 32.0 88.038902 38.0 93.033096 118.0 95.012299 19.0 95.048798 43.0 96.780701 24.0 97.929199 20.0 107.012497 63.0 108.020302 19.0 109.028099 145.0 111.042397 11.0 113.022697 43.0 115.086304 14.0 119.049202 14.0 121.027802 40.0 122.035797 26.0 123.043701 224.0 124.014801 16.0 125.023003 213.0 129.065598 18.0 137.022903 49.0 139.038696 56.0 149.022797 33.0 151.038696 124.0 154.284897 12.0 162.641098 12.0 163.037796 14.0 165.0177 27.0 166.024796 12.0 167.033707 442.0 169.013 420.0 169.028107 15.0 173.044495 87.0 181.048996 58.0 191.055405 68.0 343.066498 999.0 343.160614 44.0 343.200012 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343314 PEPMASS=299.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 103.0637 Da; putative annotation: N/A; putative formula: C4H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_2:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343314 SCANS=21775 51.023102 10.0 57.033401 13.0 58.028801 431.0 59.013 21.0 68.013199 25.0 71.013 13.0 73.028603 11.0 77.9646 32.0 78.033997 337.0 80.0495 16.0 94.028999 38.0 97.028503 10.0 99.044098 17.0 109.028397 12.0 110.060303 94.0 111.043999 16.0 115.038803 11.0 120.044601 245.0 121.075203 10.0 122.023697 17.0 122.060204 186.0 123.008202 17.0 123.044502 22.0 136.039795 19.0 137.023697 14.0 137.060196 20.0 137.071198 19.0 138.055099 19.0 140.070908 22.0 152.022003 12.0 152.070999 138.0 153.054794 18.0 154.049896 15.0 154.087006 38.0 164.035095 76.0 164.056396 15.0 164.071106 169.0 181.036697 12.0 182.045303 16.0 196.061096 999.0 196.081802 15.0 196.096207 33.0 218.879807 17.0 218.906006 39.0 299.078003 12.0 299.115112 34.0 299.1521 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343315 PEPMASS=254.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FUCOSE (delta mass: 91.0355 Da; putative annotation: N/A; putative formula: CH5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:10704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343315 SCANS=21776 45.157001 130.0 59.014 999.0 60.017399 219.0 62.116699 141.0 62.494999 123.0 71.014297 290.0 81.435303 141.0 89.024597 385.0 90.027901 239.0 101.024498 349.0 102.028198 201.0 115.195198 144.0 120.414398 144.0 161.048706 178.0 162.050903 186.0 168.431305 146.0 180.059799 153.0 254.055298 229.0 254.098007 884.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343316 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnusone (delta mass: 178.3817 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S090:scan:8700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343316 SCANS=21777 103.057602 22.0 108.042999 23.0 109.020203 68.0 127.049797 33.0 134.029999 38.0 135.079697 25.0 139.040894 26.0 140.058502 86.0 146.061295 70.0 147.041702 84.0 164.070297 37.0 166.0867 57.0 172.990097 559.0 173.992401 81.0 174.986206 29.0 178.015106 48.0 178.045303 63.0 183.063904 99.0 188.979401 20.0 200.0746 46.0 208.057907 47.0 230.047806 149.0 231.114197 22.0 243.159393 85.0 244.059692 164.0 244.0802 34.0 254.114807 23.0 261.083893 170.0 275.100891 313.0 277.106995 49.0 291.106995 402.0 292.098999 106.0 293.068695 102.0 293.112793 999.0 294.110413 203.0 299.129395 25.0 301.092987 19.0 465.100403 63.0 466.04071 70.0 468.151611 32.0 469.128601 47.0 469.179108 118.0 470.07019 63.0 470.140686 32.0 470.171509 118.0 470.227997 47.0 471.107788 111.0 471.1297 127.0 471.171814 157.0 471.181305 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343317 PEPMASS=443.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 102.034 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:5804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343317 SCANS=21778 34.969501 70.0 41.995998 60.0 44.9958 60.0 53.0406 60.0 57.034199 70.0 59.014599 70.0 61.986599 568.0 71.014603 209.0 71.701897 60.0 73.026497 209.0 79.023598 60.0 81.031403 60.0 87.0103 70.0 89.024902 349.0 96.525299 60.0 97.027199 209.0 101.021103 999.0 113.019501 140.0 115.038002 70.0 119.034897 140.0 119.944298 60.0 123.040802 60.0 125.022301 60.0 131.034393 70.0 143.031204 140.0 149.046402 60.0 154.998306 60.0 161.048798 502.0 179.063293 279.0 221.061295 70.0 221.975296 60.0 241.014801 60.0 251.986893 60.0 256.099487 60.0 263.068787 140.0 302.962402 60.0 317.018402 60.0 340.084015 60.0 341.110992 140.0 383.040802 60.0 406.895996 60.0 407.006592 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343318 PEPMASS=517.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 350.3546 Da; putative annotation: N/A; putative formula: C24H46O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:4630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343318 SCANS=21779 81.0345 223.0 82.038002 32.0 109.065903 161.0 110.069199 30.0 111.045197 60.0 123.045197 430.0 124.0485 116.0 125.024498 635.0 126.027702 136.0 135.045395 61.0 151.003799 59.0 151.076508 758.0 152.079895 336.0 167.028793 29.0 167.035004 380.0 168.038406 155.0 173.493896 52.0 173.503006 164.0 179.035004 72.0 202.078796 999.0 202.095901 234.0 202.100494 138.0 202.107697 70.0 338.351288 98.0 474.440002 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343319 PEPMASS=214.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbazole (delta mass: 47.9672 Da; putative annotation: N/A; putative formula: OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:6909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343319 SCANS=21780 50.0672 18.0 51.417099 19.0 52.063 24.0 57.975101 71.0 64.018799 20.0 65.3573 23.0 66.154602 21.0 66.587502 27.0 75.009499 29.0 90.034897 57.0 95.425598 28.0 116.050797 165.0 124.858398 22.0 129.353195 25.0 140.050598 281.0 158.881195 27.0 164.050797 353.0 166.066406 999.0 168.045502 65.0 193.480896 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343320 PEPMASS=539.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 450.1745 Da; putative annotation: N/A; putative formula: C20H34O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343320 SCANS=21781 59.012501 481.0 59.912201 64.0 60.165699 30.0 69.033401 41.0 71.012497 376.0 71.040802 62.0 71.044296 43.0 73.028198 202.0 85.028 44.0 89.023003 249.0 99.0075 320.0 101.023201 94.0 109.202499 31.0 109.8964 37.0 116.139397 33.0 121.028297 30.0 121.065002 48.0 131.0336 56.0 149.044601 162.0 191.054398 77.0 463.183594 115.0 500.281097 37.0 507.173615 91.0 509.187195 133.0 521.18988 115.0 539.199829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343321 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 190.1 Da; putative annotation: N/A; putative formula: C5H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343321 SCANS=21782 57.0336 370.0 59.012901 932.0 71.012901 549.0 72.992203 479.0 73.028503 490.0 75.007599 251.0 80.964104 734.0 83.049103 302.0 85.028603 999.0 87.008003 705.0 87.044098 320.0 89.023399 331.0 95.049301 290.0 96.9589 232.0 97.028503 433.0 99.044197 725.0 101.023598 443.0 109.028503 323.0 111.044197 468.0 112.984497 255.0 113.023499 430.0 113.059799 260.0 115.039299 266.0 121.064697 248.0 123.044296 629.0 125.0233 235.0 125.059898 431.0 127.039001 311.0 137.059906 626.0 139.039307 301.0 139.075699 406.0 141.054794 530.0 149.059799 336.0 151.075394 245.0 153.054703 348.0 153.091705 300.0 163.075897 418.0 165.055206 252.0 165.0914 280.0 167.071106 299.0 207.102997 338.0 219.102402 265.0 221.118805 406.0 225.032593 313.0 337.166992 312.0 355.134888 267.0 355.175598 463.0 355.217102 292.0 401.088104 257.0 401.136414 589.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343322 PEPMASS=204.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 59.0158 Da; putative annotation: N/A; putative formula: C5HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:12:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343322 SCANS=21783 58.356899 12.0 78.957703 11.0 85.064796 44.0 88.039299 32.0 117.045197 21.0 119.060501 41.0 131.047897 53.0 131.060699 27.0 133.076401 27.0 143.456604 11.0 144.056503 70.0 145.063904 307.0 146.071793 926.0 158.071793 473.0 159.055893 22.0 159.915207 22.0 160.050797 26.0 160.087494 215.0 160.912399 64.0 171.043304 110.0 174.065796 48.0 175.917603 55.0 176.082794 32.0 176.906799 77.0 177.932999 30.0 179.839005 11.0 186.067001 268.0 192.927902 21.0 193.928406 174.0 194.9245 32.0 202.062302 52.0 204.077698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343323 PEPMASS=441.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 100.053 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343323 SCANS=21784 59.014301 87.0 89.0224 129.0 89.027496 43.0 97.027603 45.0 101.028603 114.0 101.0578 137.0 117.054398 246.0 119.036797 174.0 141.019608 135.0 143.033905 82.0 161.042007 130.0 179.056702 106.0 179.068298 30.0 217.133408 167.0 279.125305 152.0 303.141693 79.0 321.076599 41.0 321.089111 244.0 323.094391 123.0 341.105591 441.0 441.161194 999.0 441.2005 477.0 441.247894 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343324 PEPMASS=521.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 360.1771 Da; putative annotation: N/A; putative formula: C14H20N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343324 SCANS=21785 71.013702 218.0 85.032997 22.0 89.023201 22.0 101.021004 119.0 113.025902 75.0 131.033905 108.0 143.033707 28.0 143.042099 57.0 161.041306 180.0 161.047195 225.0 161.052994 240.0 209.115097 171.0 521.224976 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343325 PEPMASS=334.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 (delta mass: 46.0161 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16489_NEG:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343325 SCANS=21786 85.028999 134.0 87.066002 99.0 89.427399 93.0 96.053802 98.0 98.060799 470.0 99.957298 93.0 99.973198 96.0 101.725998 108.0 111.853699 100.0 124.040497 935.0 127.0401 404.0 131.0401 105.0 142.051193 480.0 196.061493 636.0 214.072006 842.0 217.167496 125.0 270.098694 147.0 288.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343326 PEPMASS=182.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 70.0409 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_GF_1:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343326 SCANS=21787 68.994598 38.0 71.012802 21.0 89.0233 18.0 101.023598 18.0 108.044296 198.0 112.050499 375.0 112.984398 121.0 116.994797 40.0 120.044296 14.0 138.022598 11.0 138.054901 999.0 138.0811 13.0 139.058502 52.0 139.091003 14.0 154.097198 20.0 162.999603 12.0 181.070206 22.0 182.028107 16.0 182.0448 310.0 182.092606 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343327 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 41.9956 Da; putative annotation: N/A; putative formula: C2H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_102:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343327 SCANS=21788 136.982498 21.0 165.012802 14.0 167.119095 22.0 193.144699 18.0 197.087906 39.0 207.192596 16.0 210.985001 48.0 217.179596 25.0 219.239899 16.0 223.170593 36.0 225.203506 28.0 229.062897 16.0 235.202393 21.0 237.141998 58.0 241.091797 35.0 243.093704 25.0 243.899094 30.0 249.078598 19.0 254.951599 35.0 257.018005 23.0 263.059509 32.0 267.049896 35.0 269.11261 32.0 269.88031 34.0 279.056793 44.0 281.167511 96.0 285.125092 27.0 293.275513 27.0 295.074493 16.0 296.221405 42.0 297.181396 134.0 299.065887 279.0 305.072601 15.0 307.151215 150.0 311.091797 101.0 313.030914 66.0 315.16861 38.0 323.189209 28.0 325.109711 301.0 325.71701 28.0 326.920502 19.0 333.173889 16.0 341.08551 81.0 343.115692 742.0 344.049011 15.0 349.291199 91.0 351.139008 169.0 355.208801 197.0 369.039215 999.0 369.790405 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343328 PEPMASS=427.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzo[f]quinoxaline-7-sulfonamide, 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo- (delta mass: 92.0015 Da; putative annotation: N/A; putative formula: C4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:2:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343328 SCANS=21789 74.139198 93.0 78.987099 85.0 111.340599 82.0 112.097298 109.0 237.160995 93.0 286.211395 102.0 334.999603 999.0 353.010986 298.0 381.004913 392.0 399.016205 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343329 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: Vanillic acid_CID20_170906; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:6021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343329 SCANS=21790 57.130001 60.0 59.0131 301.0 59.493 58.0 62.405399 63.0 62.4174 61.0 63.4217 61.0 70.385597 57.0 71.013199 190.0 79.577103 68.0 82.325996 61.0 87.959297 62.0 89.024002 289.0 91.912804 236.0 96.657799 69.0 101.0242 174.0 101.027603 67.0 106.496498 70.0 108.021599 131.0 108.675598 64.0 110.938202 68.0 113.024399 156.0 123.045097 287.0 125.418999 83.0 152.011398 208.0 155.418396 83.0 165.056198 115.0 167.034805 999.0 168.038193 101.0 174.573807 66.0 175.766296 81.0 176.701004 68.0 177.708405 63.0 181.050507 152.0 194.022202 79.0 209.045898 317.0 230.384293 84.0 250.805206 72.0 250.858597 76.0 268.269989 75.0 329.089691 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343330 PEPMASS=391.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 198.0685 Da; putative annotation: Euparin; putative formula: C13H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343330 SCANS=21791 54.233501 25.0 57.0331 48.0 59.012501 165.0 61.668301 33.0 71.012398 114.0 72.991501 41.0 75.007202 88.0 76.2314 29.0 85.028099 205.0 87.007301 57.0 89.022797 45.0 95.012497 56.0 99.007401 58.0 113.023102 231.0 114.305199 31.0 115.1791 35.0 117.017403 38.0 136.583496 34.0 159.0289 42.0 172.052399 97.0 173.059097 81.0 173.487503 35.0 175.024994 43.0 189.987198 36.0 192.042099 261.0 193.049805 286.0 215.070694 999.0 276.303711 40.0 391.064606 121.0 391.107605 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343331 PEPMASS=429.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 264.2448 Da; putative annotation: (Z)-6-Octadecenoic acid; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:6940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343331 SCANS=21792 57.032101 14.0 57.034698 13.0 59.011101 39.0 59.0144 21.0 67.016403 12.0 69.968102 19.0 71.011002 56.0 71.015198 13.0 72.990196 30.0 73.026901 10.0 75.005898 194.0 75.010696 50.0 85.026604 38.0 85.031998 13.0 87.006104 11.0 93.031998 16.0 99.005798 29.0 125.0578 27.0 129.016098 76.0 147.028503 205.0 165.016403 17.0 165.039001 35.0 173.043198 15.0 281.215515 11.0 281.248413 999.0 282.250702 16.0 293.10199 13.0 295.264496 12.0 429.286194 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343332 PEPMASS=587.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 426.1888 Da; putative annotation: (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C21H30O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343332 SCANS=21793 71.0121 203.0 73.027802 62.0 83.012299 53.0 83.583 29.0 85.027802 141.0 87.007202 26.0 88.986603 52.0 89.022797 269.0 90.359001 28.0 96.007401 52.0 99.007202 29.0 99.043404 81.0 100.981201 28.0 101.022697 280.0 113.022697 183.0 119.033699 87.0 127.049896 72.0 128.0336 72.0 130.0858 81.0 132.044601 36.0 143.033005 40.0 155.080994 29.0 189.127594 43.0 193.655106 27.0 224.657303 27.0 238.083496 59.0 265.723999 34.0 314.989105 31.0 443.191895 999.0 485.201691 385.0 525.232178 57.0 587.241089 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343333 PEPMASS=423.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 260.0892 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343333 SCANS=21794 51.141701 13.0 59.012402 210.0 63.348202 17.0 65.360901 17.0 71.012398 999.0 73.028198 33.0 83.012802 17.0 85.028198 76.0 89.022903 286.0 97.028198 152.0 97.471001 19.0 99.007301 20.0 101.023102 217.0 113.023003 172.0 115.038696 705.0 119.0336 120.0 150.031097 20.0 151.341095 21.0 161.0448 29.0 162.361298 17.0 163.060303 167.0 165.054596 71.0 195.064896 28.0 259.082001 748.0 271.135712 18.0 277.092804 64.0 281.139587 27.0 308.938599 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343334 PEPMASS=180.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 27.9846 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_66_Top10_posneg:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343334 SCANS=21795 66.034401 165.0 66.034698 167.0 79.956596 200.0 79.956902 340.0 79.957298 415.0 79.957603 299.0 79.958 161.0 108.044197 133.0 108.044701 283.0 108.045197 440.0 108.045799 436.0 108.046303 279.0 108.046799 130.0 134.059097 163.0 134.059799 472.0 134.060501 801.0 134.061295 999.0 134.061996 746.0 134.062698 423.0 134.063507 132.0 135.064194 163.0 135.065002 163.0 136.039993 126.0 136.040802 130.0 136.065704 162.0 136.066498 267.0 136.0672 406.0 136.067902 518.0 136.068695 576.0 136.069504 412.0 136.070206 221.0 136.076096 179.0 136.076904 215.0 136.077606 160.0 152.034805 141.0 152.035599 153.0 180.032501 187.0 180.033707 251.0 180.034805 207.0 180.035995 124.0 180.053101 225.0 180.054199 515.0 180.055405 819.0 180.056503 943.0 180.057693 762.0 180.058807 495.0 180.059998 264.0 180.065704 220.0 180.066803 297.0 180.067993 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343335 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343335 SCANS=21796 50.960999 29.0 52.123798 28.0 57.033401 38.0 59.012798 353.0 60.6712 27.0 64.113098 29.0 71.012901 101.0 73.028503 57.0 75.007698 469.0 85.028503 352.0 87.007896 59.0 89.023598 207.0 99.008202 33.0 99.043999 29.0 101.023399 156.0 113.023598 46.0 116.070999 201.0 117.018501 32.0 117.073898 142.0 125.023399 90.0 127.0392 120.0 128.034805 44.0 129.018295 97.0 131.034103 65.0 147.029205 177.0 147.956497 32.0 149.415894 29.0 157.061005 84.0 159.0298 37.0 160.975098 111.0 173.062103 33.0 198.429993 30.0 227.543198 29.0 237.062698 38.0 251.078598 57.0 279.072601 999.0 279.1026 71.0 279.232391 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343336 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_072:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343336 SCANS=21797 57.0336 999.0 59.012901 787.0 60.646198 154.0 71.012802 246.0 71.049599 181.0 72.992798 378.0 73.028397 418.0 83.048897 520.0 84.0299 151.0 85.028297 293.0 87.008102 276.0 87.0439 225.0 89.289803 150.0 95.050003 271.0 97.028397 203.0 97.064102 414.0 99.044502 160.0 107.048897 230.0 109.0644 441.0 111.043999 338.0 111.0802 244.0 113.0578 155.0 115.0392 251.0 121.064499 322.0 121.101501 155.0 123.080498 548.0 125.059998 385.0 129.053894 211.0 137.0961 470.0 139.074203 381.0 139.112 325.0 147.078995 191.0 165.091095 802.0 165.121994 213.0 167.069199 212.0 183.101395 666.0 209.080399 212.0 227.086807 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343337 PEPMASS=171.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 2.0256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-1_IR002__192:scan:4554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343337 SCANS=21798 69.319199 73.0 80.254799 82.0 82.028099 453.0 109.384201 79.0 112.039101 135.0 112.6222 71.0 126.054703 84.0 153.065704 999.0 169.060303 364.0 171.075699 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343338 PEPMASS=505.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 312.0636 Da; putative annotation: N/A; putative formula: C10H20N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343338 SCANS=21799 56.609501 179.0 59.013199 488.0 60.877998 189.0 62.351799 181.0 65.790802 203.0 71.013397 470.0 72.078598 190.0 73.0289 228.0 74.476196 221.0 85.029099 563.0 89.0242 694.0 90.9077 200.0 101.024399 382.0 113.024696 683.0 125.024399 385.0 169.014496 498.0 178.666107 261.0 178.998199 281.0 238.317596 237.0 271.025085 481.0 298.983307 491.0 300.027588 999.0 317.816803 249.0 329.030609 468.0 329.066406 533.0 461.136414 292.0 505.209198 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343339 PEPMASS=492.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 313.1522 Da; putative annotation: N/A; putative formula: C15H23NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343339 SCANS=21800 50.015301 18.0 59.013199 122.0 61.987801 23.0 71.013298 189.0 85.029198 110.0 89.0242 428.0 93.034401 60.0 97.065903 36.0 101.0243 137.0 102.056 116.0 109.029503 160.0 110.032799 34.0 110.061203 26.0 113.024399 120.0 115.039902 47.0 119.035103 181.0 131.035202 31.0 134.037201 26.0 135.833496 27.0 143.035004 69.0 145.029495 33.0 151.040405 41.0 152.011597 49.0 152.044403 33.0 153.019394 293.0 154.022598 139.0 160.077499 27.0 161.045303 161.0 166.049606 32.0 178.087708 123.0 179.040207 50.0 179.056107 999.0 194.054398 27.0 196.061401 49.0 196.097794 986.0 221.886398 25.0 235.082199 276.0 295.102509 37.0 297.062195 63.0 298.06601 76.0 315.04129 17.0 315.071991 695.0 316.075409 896.0 319.771606 30.0 403.931213 24.0 456.557007 24.0 474.143097 32.0 483.475311 21.0 492.123291 692.0 492.20871 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343340 PEPMASS=342.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Ile (delta mass: 113.0844 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343340 SCANS=21801 115.0868 21.0 129.102493 54.0 130.086502 999.0 181.134399 28.0 183.149704 36.0 185.165497 246.0 199.181 36.0 211.145004 137.0 228.171997 10.0 229.155197 14.0 298.250214 203.0 342.240204 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343341 PEPMASS=535.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 326.1009 Da; putative annotation: N/A; putative formula: C16H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E41_NEG:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343341 SCANS=21802 59.0126 999.0 67.0177 236.0 69.684196 362.0 69.688301 620.0 71.012497 786.0 73.028099 216.0 84.527901 162.0 89.023102 861.0 95.049004 266.0 96.778503 256.0 99.0075 359.0 101.023003 489.0 108.287804 172.0 111.008003 196.0 121.028198 715.0 123.043602 352.0 131.033707 204.0 149.044296 789.0 191.053894 234.0 191.688095 199.0 476.931793 214.0 503.140106 371.0 535.1651 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343342 PEPMASS=513.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 144.094 Da; putative annotation: N/A; putative formula: C11H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ126_neg_1:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343342 SCANS=21803 57.0336 366.0 59.012798 790.0 69.033501 233.0 71.012901 330.0 71.049202 297.0 72.992104 702.0 73.028702 457.0 75.007401 265.0 80.964302 316.0 83.049301 270.0 85.028702 442.0 87.007896 626.0 87.044296 402.0 95.049301 242.0 96.959297 542.0 97.028801 405.0 99.007896 189.0 99.044197 311.0 101.023697 310.0 107.0494 196.0 109.065002 473.0 111.044296 317.0 111.080704 237.0 113.023399 237.0 113.060204 199.0 115.0028 200.0 115.039299 195.0 116.927399 351.0 121.0653 243.0 123.043602 342.0 123.080597 228.0 125.023499 187.0 125.060097 369.0 135.081207 246.0 137.060394 230.0 137.096695 223.0 139.039597 234.0 139.076004 254.0 147.080399 217.0 151.075195 206.0 153.054398 191.0 161.096802 204.0 165.091003 191.0 167.071106 196.0 187.112503 229.0 225.080399 388.0 319.155914 208.0 451.162689 245.0 469.168091 280.0 513.163574 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343343 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 340.1525 Da; putative annotation: N/A; putative formula: C20H25N2O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096872_n:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343343 SCANS=21804 50.937599 36.0 52.490898 42.0 53.942299 38.0 53.999599 38.0 59.012299 66.0 60.415699 37.0 70.796402 38.0 71.012299 98.0 87.656998 38.0 101.023201 52.0 104.937897 56.0 105.302696 40.0 121.027901 71.0 137.0233 124.0 138.031906 74.0 153.054504 197.0 155.033997 57.0 180.078598 594.0 181.013397 258.0 182.020798 240.0 183.0298 120.0 195.101807 999.0 197.0448 843.0 197.062607 54.0 326.064301 110.0 327.072601 56.0 341.088013 857.0 537.201477 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343344 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343344 SCANS=21805 57.033798 73.0 59.012901 302.0 69.033501 92.0 71.013 205.0 71.0494 59.0 72.992203 190.0 73.028397 308.0 75.007698 193.0 81.0336 82.0 83.012901 88.0 83.0495 78.0 83.260201 52.0 84.535103 52.0 84.660698 50.0 85.028297 238.0 87.007896 153.0 87.043999 117.0 95.0494 162.0 97.028603 180.0 97.064903 67.0 99.007797 83.0 99.0439 239.0 101.0233 232.0 109.0289 58.0 111.044197 81.0 111.080902 69.0 113.023598 80.0 113.059601 53.0 115.0392 139.0 123.044197 139.0 125.023499 73.0 125.059998 149.0 127.0392 151.0 129.054901 93.0 137.060104 98.0 141.054993 59.0 148.113098 57.0 155.070801 59.0 165.234802 49.0 199.095993 67.0 213.076904 57.0 222.842697 261.0 224.839798 111.0 225.639008 93.0 243.089203 153.0 243.124603 55.0 259.67981 49.0 261.06189 141.0 261.097992 999.0 261.132385 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343345 PEPMASS=561.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:13196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343345 SCANS=21806 48.130199 319.0 52.691101 337.0 55.298199 326.0 59.014198 760.0 69.438797 316.0 70.673798 337.0 71.013901 476.0 74.503403 376.0 89.024498 650.0 179.057098 467.0 221.067398 478.0 503.166687 855.0 561.119019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343346 PEPMASS=577.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 236.0909 Da; putative annotation: N/A; putative formula: C10H12N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_17_neg_20:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343346 SCANS=21807 174.289307 22.0 174.498993 22.0 179.056305 186.0 194.1091 28.0 196.917603 25.0 196.942596 56.0 203.409897 20.0 221.066605 342.0 253.092606 999.0 253.618301 23.0 263.076599 99.0 274.993195 23.0 281.088715 40.0 298.713989 24.0 325.437286 20.0 341.103485 28.0 349.112793 401.0 397.134888 852.0 398.13739 45.0 415.145294 246.0 480.247406 22.0 517.440186 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343347 PEPMASS=454.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 197.1349 Da; putative annotation: N/A; putative formula: C10H19N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_2-neg:scan:7267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343347 SCANS=21808 195.932602 25.0 213.961197 15.0 255.146194 433.0 256.154388 684.0 257.152588 999.0 258.11499 16.0 269.10791 14.0 393.217194 13.0 409.248993 21.0 410.175415 20.0 411.131012 12.0 431.60849 12.0 435.337799 11.0 436.150696 12.0 453.248901 83.0 454.205994 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343348 PEPMASS=254.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 43.9917 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11082018-1:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343348 SCANS=21809 59.015301 105.0 66.039398 26.0 78.031898 53.0 78.964996 26.0 106.063904 289.0 118.028801 53.0 123.037498 26.0 134.061096 184.0 138.054092 210.0 166.082504 53.0 178.054092 578.0 179.059494 105.0 192.062607 26.0 210.079697 999.0 211.087601 105.0 254.077606 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343349 PEPMASS=383.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 220.1467 Da; putative annotation: N/A; putative formula: C14H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343349 SCANS=21810 51.9231 149.0 57.033401 365.0 59.0126 711.0 69.0336 307.0 71.012802 370.0 73.028198 350.0 80.007202 193.0 83.049103 433.0 85.028198 540.0 87.0439 335.0 87.452301 163.0 95.0485 146.0 97.028099 218.0 99.043701 233.0 100.873001 152.0 109.065002 291.0 111.0439 364.0 113.059196 532.0 115.038803 417.0 125.059998 174.0 127.038696 202.0 138.064301 166.0 139.074707 204.0 145.0495 267.0 149.095596 171.0 218.0811 768.0 218.106506 247.0 277.180695 276.0 303.149994 297.0 321.169312 267.0 321.206787 215.0 339.181 313.0 365.157898 252.0 383.121399 212.0 383.16571 610.0 383.207397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343350 PEPMASS=475.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 238.1214 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343350 SCANS=21811 55.018002 236.0 57.033699 287.0 59.013 798.0 69.033798 258.0 71.012901 565.0 72.992203 947.0 73.028603 850.0 75.007698 802.0 78.917801 345.0 80.915703 382.0 81.033501 335.0 83.013 250.0 83.049301 429.0 85.028397 483.0 87.007797 622.0 87.044502 234.0 89.023804 286.0 93.033997 245.0 95.049103 261.0 97.028603 541.0 97.064598 250.0 99.008003 581.0 99.043999 781.0 101.023697 564.0 109.028198 288.0 111.007797 357.0 111.043999 428.0 113.0242 434.0 113.060097 321.0 115.0392 478.0 123.044197 360.0 125.059601 402.0 127.0401 294.0 137.059601 290.0 139.038895 283.0 141.055893 265.0 149.060501 319.0 151.0755 271.0 162.838898 248.0 165.056107 311.0 165.091293 248.0 167.070099 242.0 219.021896 673.0 219.048401 999.0 219.067902 274.0 270.811401 225.0 303.131592 228.0 322.644012 236.0 443.142914 264.0 475.168091 992.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343351 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.1318 Da; putative annotation: N/A; putative formula: C11H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343351 SCANS=21812 57.0336 282.0 59.013 654.0 69.0336 192.0 71.013 307.0 72.992104 636.0 73.028503 999.0 75.007797 398.0 81.033699 212.0 83.012802 195.0 83.049103 208.0 85.028503 355.0 87.007797 330.0 87.043999 223.0 95.049301 228.0 97.028198 449.0 99.007599 279.0 99.0439 271.0 101.023399 380.0 109.028702 290.0 109.064796 212.0 111.007797 276.0 111.0439 298.0 113.023399 228.0 113.059898 196.0 116.927803 328.0 121.064796 238.0 123.044197 266.0 125.023399 235.0 125.060097 253.0 127.0392 247.0 135.044693 197.0 137.059998 329.0 139.038803 185.0 139.0755 205.0 149.060196 228.0 161.0961 195.0 163.0755 274.0 179.070602 182.0 187.076004 260.0 213.090805 244.0 220.589706 588.0 239.107407 203.0 243.102402 211.0 255.103897 230.0 299.130798 177.0 313.144501 184.0 315.125092 202.0 343.118591 240.0 419.131805 180.0 463.163208 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343352 PEPMASS=529.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 188.1196 Da; putative annotation: N/A; putative formula: C7H17N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C8:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343352 SCANS=21813 50.324699 218.0 57.034 684.0 59.013401 625.0 66.132599 248.0 71.013397 271.0 72.992599 271.0 73.029297 482.0 89.024399 303.0 99.045403 999.0 101.024597 515.0 106.771202 244.0 118.491402 269.0 141.001694 287.0 150.750504 307.0 161.044907 341.0 168.972198 285.0 205.124298 326.0 380.353088 296.0 489.709412 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343353 PEPMASS=919.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 740.3893 Da; putative annotation: N/A; putative formula: C41H60N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343353 SCANS=21814 71.016296 72.0 83.015198 56.0 85.030502 130.0 89.024101 266.0 97.028702 192.0 101.025002 348.0 109.033401 36.0 113.024002 913.0 114.027603 134.0 119.033897 392.0 125.0233 154.0 127.038498 46.0 131.029602 51.0 143.035599 149.0 145.056 54.0 159.029099 77.0 161.044998 592.0 179.056396 239.0 221.065201 101.0 245.062698 104.0 245.156998 36.0 263.074799 130.0 323.093597 87.0 369.216705 46.0 405.231903 149.0 406.246399 33.0 470.858093 30.0 503.272888 32.0 549.308289 58.0 567.273071 68.0 570.307922 50.0 665.317871 68.0 666.326477 69.0 711.360779 167.0 712.359497 29.0 729.331482 114.0 730.337708 102.0 731.346924 316.0 732.357727 156.0 809.371826 36.0 810.367126 44.0 827.371399 999.0 828.375977 616.0 829.37207 127.0 843.404114 34.0 871.396484 74.0 872.418091 51.0 873.417419 856.0 874.426025 269.0 875.426514 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343354 PEPMASS=605.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:3 (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D4_TS_C_Lip_Neg:scan:3647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343354 SCANS=21815 173.402206 21.0 173.411697 13.0 277.216003 35.0 279.231598 999.0 281.247101 91.0 297.242096 82.0 559.470703 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343355 PEPMASS=493.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 231.9851 Da; putative annotation: N/A; putative formula: C7H4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:5645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343355 SCANS=21816 50.2141 76.0 55.1469 95.0 58.831902 98.0 63.937698 89.0 66.769699 104.0 72.294899 114.0 77.8759 92.0 82.1698 89.0 86.936501 101.0 87.481499 112.0 111.008698 125.0 123.0084 140.0 125.024101 119.0 125.074898 117.0 128.286194 114.0 133.551804 112.0 169.014206 233.0 171.871704 105.0 181.050903 123.0 184.374207 119.0 201.056107 117.0 203.1987 101.0 213.020798 105.0 227.034897 106.0 231.029999 233.0 243.029694 218.0 247.025696 116.0 250.232193 111.0 257.046295 119.0 259.025085 121.0 260.0336 162.0 261.037292 138.0 270.016602 158.0 271.025208 159.0 275.019592 382.0 300.999207 330.0 302.004089 142.0 322.981812 207.0 325.036194 176.0 343.231689 113.0 399.313995 106.0 405.047211 712.0 406.049286 125.0 449.036407 999.0 450.03891 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343356 PEPMASS=939.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 758.4318 Da; putative annotation: N/A; putative formula: C37H74O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:4590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343356 SCANS=21817 71.012703 118.0 75.007401 109.0 75.470299 11.0 85.027802 227.0 87.007599 17.0 89.0233 147.0 92.660103 21.0 95.012497 13.0 99.007896 90.0 101.023499 204.0 103.038902 42.0 104.393204 47.0 112.2341 11.0 113.023399 171.0 119.033997 125.0 131.033997 57.0 131.3918 11.0 139.002197 92.0 143.034302 150.0 157.013107 95.0 161.044693 62.0 162.329697 12.0 163.060104 225.0 205.071198 226.0 210.157593 13.0 247.082397 23.0 270.228088 12.0 295.142792 12.0 302.430695 12.0 407.279999 56.0 427.272614 13.0 455.356293 23.0 469.230804 785.0 470.234589 43.0 471.232391 24.0 491.210785 16.0 492.203491 16.0 531.298828 64.0 613.380371 89.0 731.440796 52.0 749.458801 17.0 877.514771 45.0 921.480408 24.0 939.29718 17.0 939.488708 999.0 939.706909 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343357 PEPMASS=399.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_H1_H6:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343357 SCANS=21818 64.010803 241.0 67.982399 211.0 71.013298 445.0 75.008202 741.0 77.490601 201.0 82.985397 233.0 85.028999 407.0 89.023804 561.0 92.927597 273.0 97.876099 210.0 101.024002 383.0 113.023804 999.0 114.504898 216.0 115.989304 237.0 119.034401 222.0 173.455093 504.0 173.464096 661.0 179.055496 410.0 205.758102 229.0 241.069 249.0 260.558411 233.0 312.957611 225.0 352.851288 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343358 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 218.1151 Da; putative annotation: N/A; putative formula: C10H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343358 SCANS=21819 56.111801 108.0 59.0065 118.0 59.013802 691.0 59.5578 145.0 71.013802 561.0 73.029404 268.0 78.959099 244.0 83.013802 142.0 85.0298 192.0 85.065903 230.0 101.024498 519.0 101.061096 225.0 113.025002 204.0 113.366302 160.0 116.914803 163.0 131.071396 477.0 144.373398 173.0 161.045898 236.0 235.118698 999.0 249.134598 296.0 292.411987 211.0 393.492706 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343359 PEPMASS=303.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-METHYLURIDINE (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_52NEG:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343359 SCANS=21820 55.021702 52.0 56.596901 50.0 57.415001 50.0 57.491501 43.0 63.063999 51.0 124.040497 135.0 125.035797 232.0 148.769699 77.0 148.776901 110.0 148.783798 119.0 148.798599 112.0 148.806198 88.0 148.813004 63.0 158.844498 56.0 166.910995 54.0 167.046295 96.0 169.181198 51.0 170.977798 52.0 172.123901 56.0 256.895203 58.0 257.079102 999.0 282.638 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343360 PEPMASS=372.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 179.0349 Da; putative annotation: N/A; putative formula: C9H6FNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343360 SCANS=21821 51.900299 195.0 59.012501 446.0 59.4799 210.0 71.012497 415.0 72.991798 218.0 73.028297 178.0 84.0439 249.0 85.028 741.0 86.017403 233.0 87.007401 241.0 95.012497 279.0 99.007401 246.0 102.036797 229.0 113.023201 920.0 129.057098 533.0 130.064896 308.0 161.046799 207.0 168.102402 461.0 196.037598 999.0 290.140411 379.0 372.098511 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343361 PEPMASS=345.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 134.0319 Da; putative annotation: N/A; putative formula: C5H11PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343361 SCANS=21822 140.055801 24.0 165.049194 105.0 166.057098 53.0 167.061203 999.0 191.058105 225.0 193.074097 607.0 195.053207 199.0 195.091095 313.0 209.067596 88.0 211.035995 30.0 211.088699 548.0 223.090103 152.0 247.087601 64.0 253.1073 130.0 273.043793 101.0 301.114105 477.0 345.106293 717.0 345.13089 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343362 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343362 SCANS=21823 51.2924 187.0 59.730999 170.0 71.012901 238.0 72.652397 197.0 72.826302 222.0 72.9925 238.0 73.028397 364.0 78.648102 181.0 88.626297 194.0 94.924004 228.0 97.028702 277.0 102.788399 181.0 109.064903 392.0 111.043999 222.0 121.065201 199.0 123.080498 295.0 133.064896 253.0 151.041397 209.0 151.0755 999.0 167.070404 340.0 195.065506 272.0 221.098999 432.0 221.125 653.0 271.082703 575.0 271.118988 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343363 PEPMASS=231.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANDELATE (delta mass: 80.0456 Da; putative annotation: N/A; putative formula: C3H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:4940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343363 SCANS=21824 59.012402 29.0 79.955803 132.0 80.963699 12.0 95.950798 18.0 107.0485 511.0 108.051903 27.0 151.038193 625.0 152.0336 49.0 152.043793 14.0 187.005203 598.0 188.008804 28.0 230.994995 999.0 231.085205 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343364 PEPMASS=118.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 51.0098 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:7928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343364 SCANS=21825 64.017502 173.0 65.013397 401.0 67.031197 354.0 72.9935 129.0 75.006104 37.0 77.017197 38.0 90.0084 82.0 90.018402 41.0 91.010902 124.0 91.0299 639.0 100.925697 999.0 117.927299 916.0 117.940903 94.0 118.0019 188.0 118.011703 47.0 118.039398 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343365 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 150.0316 Da; putative annotation: METHYL VANILLATE; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343365 SCANS=21826 59.013199 860.0 69.033997 78.0 71.013298 47.0 79.0186 83.0 85.029198 27.0 89.024101 12.0 91.0187 201.0 95.013802 84.0 97.029404 51.0 101.024498 20.0 107.013802 160.0 113.024399 15.0 121.029602 22.0 123.008797 137.0 125.0243 139.0 135.008896 275.0 136.016205 15.0 151.003693 239.0 153.019302 34.0 161.045502 32.0 163.039795 19.0 165.018997 14.0 166.027206 999.0 167.035004 620.0 177.019302 22.0 209.045105 44.0 269.104004 45.0 297.061005 12.0 329.088196 218.0 329.233612 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343366 PEPMASS=549.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 208.058 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:67 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343366 SCANS=21827 59.012501 332.0 65.756897 91.0 68.259399 91.0 71.012497 482.0 73.028099 106.0 73.252602 81.0 75.0075 292.0 78.958199 102.0 85.028198 335.0 89.022903 153.0 96.9589 218.0 108.875999 93.0 143.3638 92.0 162.385193 88.0 177.147003 93.0 179.053696 89.0 202.563705 93.0 207.050003 999.0 503.161591 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343367 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343367 SCANS=21828 152.992401 59.0 161.041702 80.0 341.110992 146.0 383.125397 62.0 443.140411 100.0 503.167694 142.0 545.166809 221.0 587.180115 191.0 605.192627 117.0 665.207397 122.0 707.224609 210.0 707.25177 168.0 749.247925 130.0 827.27478 999.0 869.274719 140.0 929.310181 48.0 989.272278 248.0 989.322693 646.0 989.362915 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343368 PEPMASS=483.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 304.071 Da; putative annotation: N/A; putative formula: C23H12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343368 SCANS=21829 51.735901 232.0 52.710701 215.0 59.013 331.0 71.013496 565.0 89.0242 381.0 101.024597 475.0 108.859001 243.0 113.024597 450.0 123.045097 647.0 124.096001 258.0 161.045303 322.0 166.027603 317.0 179.056396 475.0 181.050705 956.0 212.605392 240.0 322.225708 276.0 423.185608 577.0 483.127808 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343369 PEPMASS=579.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 386.1325 Da; putative annotation: N/A; putative formula: C16H22N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343369 SCANS=21830 51.716599 414.0 53.414902 433.0 58.900799 416.0 59.012699 682.0 71.013 484.0 71.433403 424.0 72.992203 999.0 85.028297 693.0 89.023499 566.0 117.660599 425.0 128.0345 981.0 164.570694 407.0 165.811295 451.0 193.034607 965.0 194.798096 453.0 207.531601 456.0 281.849213 424.0 337.076202 996.0 577.949707 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343370 PEPMASS=467.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 166.0262 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:2237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343370 SCANS=21831 50.358002 20.0 51.903198 56.0 54.988899 24.0 55.195202 24.0 59.012501 73.0 66.061096 25.0 70.097397 31.0 70.1008 82.0 71.012497 74.0 85.028198 36.0 95.012497 57.0 101.022697 35.0 107.012299 166.0 108.020103 67.0 109.028099 52.0 111.007401 38.0 121.027 41.0 123.006897 277.0 123.043602 143.0 124.015099 462.0 125.022903 213.0 137.022705 30.0 139.002808 76.0 139.038406 145.0 140.009903 49.0 153.017593 34.0 153.054398 131.0 154.025604 29.0 168.005295 103.0 169.013397 51.0 183.029007 228.0 206.142899 26.0 259.168213 26.0 278.133698 26.0 289.075714 24.0 304.484711 23.0 305.103912 80.0 327.072296 173.0 371.133301 34.0 383.119293 51.0 421.045013 40.0 422.40451 28.0 423.093506 35.0 467.120209 999.0 467.22699 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343371 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 65.0152 Da; putative annotation: N/A; putative formula: CH-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RZM_BESC-133-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run590:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343371 SCANS=21832 56.8367 37.0 57.5224 32.0 59.013699 396.0 59.348499 28.0 60.738701 28.0 63.604801 38.0 71.013802 156.0 79.119904 29.0 81.838699 34.0 85.029503 44.0 89.024399 199.0 101.024399 109.0 113.024498 52.0 119.035004 97.0 127.766403 39.0 147.896194 31.0 147.903107 58.0 147.910294 70.0 147.917801 93.0 147.925293 91.0 147.932693 81.0 147.939606 50.0 147.946701 33.0 173.501007 47.0 179.056107 49.0 202.078796 999.0 202.095901 208.0 202.100494 142.0 210.548599 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343372 PEPMASS=531.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 334.1274 Da; putative annotation: N/A; putative formula: C14H22O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343372 SCANS=21833 51.940601 31.0 57.0331 101.0 59.012299 129.0 62.062801 42.0 99.043602 218.0 101.290298 47.0 113.059402 92.0 115.039001 54.0 125.023598 78.0 136.508301 43.0 138.031097 72.0 151.269104 43.0 153.054794 73.0 158.221405 44.0 170.074905 43.0 176.982803 45.0 182.020905 273.0 197.044907 999.0 211.060394 107.0 212.302002 45.0 250.429596 46.0 276.772614 46.0 294.959503 51.0 314.552307 43.0 430.403412 57.0 508.40509 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343373 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H2:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343373 SCANS=21834 57.033901 97.0 59.0131 862.0 64.072304 96.0 71.013199 165.0 71.049698 109.0 80.594704 114.0 83.049698 141.0 85.029198 181.0 87.0084 173.0 87.044403 102.0 87.511902 101.0 97.029099 184.0 97.065804 241.0 115.039703 225.0 123.0821 146.0 125.061096 185.0 141.0923 167.0 143.070602 105.0 145.050507 132.0 185.082397 208.0 185.119095 294.0 186.947693 102.0 187.062103 182.0 229.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343374 PEPMASS=288.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 123.9471 Da; putative annotation: N/A; putative formula: C2H4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF73_NEG:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343374 SCANS=21835 135.044693 50.0 162.055603 19.0 164.071106 757.0 208.060898 999.0 244.027603 12.0 288.0177 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343375 PEPMASS=275.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 67.9941 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:7_CA2:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343375 SCANS=21836 63.8484 28.0 66.036797 32.0 88.926804 29.0 90.491898 28.0 99.2257 29.0 99.927498 28.0 100.7631 32.0 102.743896 30.0 113.7575 31.0 125.0326 29.0 135.043793 69.0 178.029007 32.0 179.0354 73.0 196.523499 30.0 207.065903 999.0 219.014893 62.0 221.591797 33.0 221.6129 80.0 247.046402 297.0 254.987198 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343376 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A10:scan:96 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343376 SCANS=21837 52.2243 24.0 52.4081 27.0 54.7985 25.0 57.034 35.0 59.013199 999.0 59.2967 24.0 60.9865 720.0 61.0289 237.0 69.033997 89.0 71.013298 157.0 73.028999 95.0 75.008202 108.0 75.739601 30.0 78.958603 432.0 83.013496 56.0 83.049698 97.0 85.029404 49.0 87.0084 228.0 97.028801 46.0 99.008301 47.0 99.045097 46.0 101.024002 36.0 102.975098 324.0 106.985703 35.0 111.008904 52.0 112.988403 32.0 113.0242 166.0 128.034195 34.0 129.019196 360.0 141.289093 30.0 145.050293 90.0 157.014297 318.0 157.087296 46.0 160.939896 597.0 174.681198 37.0 194.226196 31.0 219.029999 46.0 219.050598 98.0 219.087799 68.0 219.176102 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343377 PEPMASS=451.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lincomycin CollisionEnergy:102040 (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_133NEG:scan:3686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343377 SCANS=21838 55.893101 49.0 60.239201 41.0 63.010799 41.0 74.4702 45.0 80.653603 50.0 82.375298 44.0 83.795799 49.0 91.242996 42.0 114.803497 50.0 127.293701 44.0 129.911499 49.0 146.966797 77.0 155.246597 47.0 169.135696 177.0 225.746307 48.0 267.173401 61.0 277.157715 68.0 325.160614 66.0 405.210114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343378 PEPMASS=246.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 63.991 Da; putative annotation: N/A; putative formula: C4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343378 SCANS=21839 64.792603 17.0 79.956001 62.0 81.585098 18.0 81.951698 344.0 81.960098 58.0 82.278297 14.0 92.291603 15.0 96.953796 19.0 96.958702 856.0 106.116798 16.0 148.0522 131.0 149.042694 31.0 149.055298 999.0 149.067795 20.0 150.057098 33.0 151.060196 67.0 163.076004 17.0 164.064606 22.0 164.078796 729.0 166.083496 82.0 210.4077 16.0 239.366898 17.0 246.032196 275.0 246.072495 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343379 PEPMASS=223.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343379 SCANS=21840 80.963898 13.0 93.033203 26.0 107.0364 217.0 108.044403 33.0 118.028603 15.0 135.010803 10.0 135.046997 11.0 152.034393 61.0 179.081894 999.0 180.085602 38.0 194.045395 17.0 223.072601 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343380 PEPMASS=405.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343380 SCANS=21841 123.009003 16.0 138.032394 148.0 151.076599 11.0 153.055801 143.0 182.022095 166.0 197.045593 999.0 202.078796 44.0 245.102997 14.0 345.061707 17.0 359.098206 810.0 405.093903 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343381 PEPMASS=673.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 512.2999 Da; putative annotation: N/A; putative formula: C28H40N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343381 SCANS=21842 51.8022 408.0 52.066002 419.0 56.467499 385.0 57.760201 361.0 59.012901 999.0 62.7911 364.0 69.830902 415.0 71.012802 851.0 73.028503 490.0 75.008499 394.0 85.028801 428.0 91.4991 419.0 101.023499 524.0 106.898102 432.0 109.0326 449.0 110.177299 406.0 113.023697 383.0 119.970703 354.0 140.299103 396.0 161.044907 651.0 283.666992 364.0 292.327515 369.0 303.503204 472.0 425.255798 533.0 481.280304 461.0 509.546387 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343382 PEPMASS=496.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 287.0923 Da; putative annotation: N/A; putative formula: C12H18NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC04_Hilic_neg:scan:3544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343382 SCANS=21843 120.990601 12.0 141.091705 105.0 163.078598 18.0 165.088196 63.0 166.052994 104.0 181.087799 24.0 195.060699 11.0 197.077805 20.0 209.079895 999.0 276.035004 14.0 294.043915 21.0 356.00769 23.0 356.132202 10.0 374.145599 18.0 413.82251 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343383 PEPMASS=814.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 647.1862 Da; putative annotation: N/A; putative formula: C31H29N5O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:13454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343383 SCANS=21844 57.033199 59.0 59.995701 52.0 61.9869 425.0 63.443802 46.0 81.033203 88.0 83.012398 116.0 92.178001 401.0 112.984299 140.0 116.049301 217.0 123.043999 420.0 125.023102 999.0 129.974396 55.0 149.022995 58.0 151.002502 124.0 166.026596 149.0 166.895004 53.0 167.033997 855.0 172.940201 67.0 174.955505 67.0 175.039001 102.0 179.033905 177.0 191.944901 62.0 421.441803 55.0 470.751007 58.0 580.181274 97.0 590.171082 89.0 608.17572 87.0 634.155884 220.0 635.162476 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343384 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 140.0109 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343384 SCANS=21845 58.141201 111.0 59.012402 597.0 59.9888 102.0 63.6488 117.0 69.033203 480.0 70.1605 455.0 71.012398 457.0 73.028 202.0 75.007202 143.0 76.925301 101.0 83.012398 409.0 84.129997 109.0 85.028 317.0 85.227997 113.0 88.039101 155.0 89.023003 246.0 94.015701 94.0 96.778397 213.0 97.028099 189.0 98.023399 197.0 101.023003 134.0 111.007004 731.0 113.022697 176.0 126.912903 131.0 129.017899 158.0 139.002396 999.0 141.017899 384.0 142.997299 142.0 162.860397 111.0 169.011597 167.0 195.992493 109.0 206.679703 112.0 221.102203 137.0 257.113495 369.0 262.832611 105.0 289.056213 391.0 289.13739 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343385 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cearoin (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-35:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343385 SCANS=21846 60.405102 14.0 60.408199 11.0 183.912292 28.0 184.052399 24.0 199.076706 54.0 215.070404 20.0 228.042404 999.0 229.046204 130.0 241.050598 103.0 242.057205 110.0 243.065704 771.0 244.069199 114.0 245.081299 12.0 269.045197 356.0 270.049286 65.0 272.030701 12.0 286.144806 142.0 286.177307 17.0 287.055695 302.0 287.086487 12.0 287.148285 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343386 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 132.0787 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S4p:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343386 SCANS=21847 59.012402 174.0 61.987099 146.0 62.186298 136.0 70.6884 120.0 71.012604 134.0 89.023201 172.0 101.023102 164.0 113.022903 137.0 140.250793 149.0 147.438202 126.0 148.257004 163.0 191.055801 599.0 208.935898 232.0 224.149399 131.0 234.787506 127.0 254.490402 123.0 323.135895 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343387 PEPMASS=337.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 141.0142 Da; putative annotation: N/A; putative formula: H-1N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343387 SCANS=21848 41.996498 194.0 43.000599 58.0 44.999199 29.0 59.010899 58.0 61.985001 29.0 71.012802 58.0 72.003998 25.0 73.026001 25.0 75.010101 58.0 77.0392 115.0 78.044098 58.0 83.016296 29.0 85.0233 58.0 87.004402 144.0 88.274002 25.0 89.026901 25.0 95.004898 25.0 96.709702 25.0 96.998802 178.0 97.996498 29.0 99.925797 25.0 101.013298 25.0 103.030403 25.0 106.9804 58.0 109.026604 25.0 111.007797 25.0 113.026199 58.0 114.030899 153.0 115.0326 58.0 115.412804 25.0 117.017197 58.0 129.014297 29.0 129.597595 25.0 132.988907 25.0 134.060699 232.0 135.063293 482.0 140.004196 29.0 143.036896 29.0 148.043396 58.0 149.035095 29.0 157.035202 273.0 158.038895 58.0 158.845505 58.0 178.048004 889.0 178.468307 29.0 179.050797 999.0 233.027496 29.0 255.225998 29.0 277.024292 29.0 296.975189 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343388 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 45.0099 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343388 SCANS=21849 53.0392 83.0 55.019402 211.0 57.035599 236.0 59.013599 563.0 71.024902 359.0 77.040802 199.0 103.052597 115.0 111.020897 239.0 112.026802 961.0 127.050201 64.0 130.066498 194.0 158.063202 999.0 160.075897 287.0 186.049606 155.0 203.016098 243.0 203.082001 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343389 PEPMASS=414.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Quinolinamine, 6-[(1,1-dimethylethyl)sulfonyl]-N-(5-fluoro-1H-indazol-3-yl)- (delta mass: 17.016 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC12:scan:8235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343389 SCANS=21850 174.974503 49.0 233.942307 64.0 234.044403 429.0 234.725601 112.0 238.146194 376.0 276.084808 478.0 276.100586 999.0 277.086304 210.0 279.392303 49.0 397.113007 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343390 PEPMASS=112.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 2.961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2107700_NEG:scan:5726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343390 SCANS=21851 64.476097 327.0 68.995598 833.0 72.793999 323.0 74.514099 355.0 76.300201 395.0 80.032097 335.0 84.990799 999.0 90.909599 317.0 103.886497 382.0 110.034203 307.0 111.878601 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343391 PEPMASS=274.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloroindole-2-carboxylic acid (delta mass: 80.0015 Da; putative annotation: N/A; putative formula: C3N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343391 SCANS=21852 124.133499 10.0 150.019104 460.0 151.081497 41.0 166.070099 33.0 194.007401 999.0 195.034805 124.0 199.0047 16.0 213.104507 15.0 229.410995 43.0 230.020493 499.0 231.026596 75.0 232.1548 13.0 256.086487 47.0 257.041412 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343392 PEPMASS=870.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 691.6477 Da; putative annotation: N/A; putative formula: C44H85NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:3974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343392 SCANS=21853 59.012199 863.0 60.5882 252.0 69.587997 309.0 71.0121 614.0 78.475998 305.0 89.022903 999.0 101.022903 506.0 105.137497 308.0 108.136597 292.0 110.518097 342.0 119.033501 704.0 161.043198 362.0 202.608597 299.0 210.207397 311.0 355.228394 367.0 670.920288 353.0 832.824585 376.0 834.408081 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343393 PEPMASS=273.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 66.979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:8127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343393 SCANS=21854 126.878502 78.0 171.098099 636.0 188.043198 381.0 199.044693 98.0 201.033905 197.0 225.019897 313.0 227.039902 628.0 229.049606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343394 PEPMASS=883.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 624.5131 Da; putative annotation: N/A; putative formula: C42H64N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343394 SCANS=21855 78.958504 999.0 85.962402 14.0 96.969299 200.0 125.470398 14.0 145.278397 16.0 152.995895 391.0 153.007507 20.0 223.001099 163.0 224.004898 30.0 241.0121 668.0 242.016098 117.0 243.016495 22.0 255.233307 618.0 256.236389 360.0 257.239685 25.0 259.023407 64.0 281.249115 23.0 285.258789 24.0 286.263 24.0 295.211212 14.0 297.039307 24.0 298.041687 20.0 315.050598 20.0 329.249298 292.0 330.251892 258.0 331.258209 21.0 391.228088 137.0 392.231506 71.0 429.032196 16.0 486.626099 15.0 553.280273 70.0 554.283691 71.0 572.286194 22.0 628.302673 16.0 883.535095 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343395 PEPMASS=419.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343395 SCANS=21856 51.484501 98.0 52.531399 103.0 59.012501 642.0 61.5616 124.0 68.996803 346.0 71.012497 484.0 75.629997 111.0 89.023201 266.0 93.033501 127.0 95.048897 208.0 101.023201 290.0 103.036301 127.0 109.064697 265.0 122.857399 114.0 126.376801 107.0 137.059204 999.0 173.651794 124.0 174.600998 103.0 179.033707 105.0 181.049103 424.0 195.064804 206.0 213.076202 224.0 239.054703 148.0 255.085495 140.0 257.066498 774.0 329.088501 163.0 419.131592 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343396 PEPMASS=329.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 180.0839 Da; putative annotation: N/A; putative formula: C8H12N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.HWS3_neg:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343396 SCANS=21857 71.011597 144.0 85.031502 202.0 89.024101 999.0 101.025597 384.0 113.023804 309.0 119.033302 675.0 149.046097 228.0 161.046906 214.0 179.058807 154.0 311.096191 190.0 312.101196 446.0 328.123108 201.0 329.124786 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343397 PEPMASS=404.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 209.9221 Da; putative annotation: N/A; putative formula: C5H7O-1PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343397 SCANS=21858 55.513802 135.0 58.3088 141.0 76.781601 157.0 77.609299 136.0 88.693298 176.0 96.9599 484.0 101.194 151.0 134.754196 137.0 144.600296 155.0 158.940796 999.0 160.937897 358.0 179.385498 144.0 194.917801 296.0 196.913803 233.0 208.149307 704.0 215.465897 166.0 216.351593 159.0 224.488998 135.0 321.291107 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343398 PEPMASS=519.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 317.2451 Da; putative annotation: N/A; putative formula: C15H27N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run131:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343398 SCANS=21859 112.985802 73.0 147.918594 68.0 161.060898 70.0 202.078796 999.0 202.095993 232.0 202.100601 141.0 202.107407 79.0 221.045395 90.0 327.087189 116.0 475.177094 177.0 475.33429 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343399 PEPMASS=888.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 629.657 Da; putative annotation: N/A; putative formula: C42H83N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_mid_191102143129:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343399 SCANS=21860 68.434799 17.0 68.945602 17.0 71.0084 320.0 78.954803 999.0 85.026199 30.0 89.0215 220.0 96.968697 193.0 98.157898 19.0 101.023598 181.0 113.023399 85.0 115.9198 179.0 116.927498 195.0 119.034103 101.0 144.922394 22.0 152.995193 245.0 179.055405 80.0 183.011002 40.0 195.520493 20.0 210.934692 23.0 223.000702 41.0 241.011307 251.0 242.015305 29.0 255.235504 20.0 283.264191 498.0 284.267609 123.0 303.231201 19.0 305.247894 292.0 306.251495 25.0 325.183685 106.0 335.331787 84.0 336.214813 23.0 381.339111 29.0 436.378693 208.0 437.383301 35.0 577.340088 23.0 581.308105 26.0 583.384521 20.0 662.604309 23.0 668.996704 23.0 733.064819 22.0 842.670898 241.0 843.679016 110.0 887.562988 339.0 888.568176 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343400 PEPMASS=409.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00943 Curcumin (delta mass: 42.032 Da; putative annotation: N/A; putative formula: H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343400 SCANS=21861 138.836594 17.0 143.111801 17.0 201.189102 13.0 205.281601 12.0 217.027893 34.0 219.179504 20.0 221.010605 12.0 229.192001 12.0 241.102402 10.0 243.210297 22.0 247.072403 40.0 248.887207 27.0 261.093201 68.0 263.152191 22.0 267.156494 19.0 273.2258 26.0 277.166504 17.0 279.077789 46.0 287.095093 58.0 291.212799 30.0 295.157196 22.0 305.095886 113.0 307.0755 36.0 309.073792 14.0 317.169312 22.0 321.121307 41.0 323.199707 238.0 331.086395 64.0 335.036987 36.0 336.926514 23.0 348.212006 10.0 349.104614 307.0 351.086395 24.0 352.915588 24.0 365.108612 73.0 366.300507 46.0 367.113403 999.0 368.162201 19.0 375.204407 56.0 379.020508 105.0 383.038696 18.0 388.641907 14.0 392.134186 20.0 393.108612 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343401 PEPMASS=240.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 89.0197 Da; putative annotation: N/A; putative formula: CH3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D195_NEG:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343401 SCANS=21862 58.1231 152.0 59.2258 164.0 67.624001 172.0 71.013298 928.0 71.314201 164.0 72.016502 636.0 86.032097 385.0 89.023804 999.0 90.0271 400.0 91.5653 204.0 101.023697 542.0 101.937599 191.0 102.026901 607.0 108.707497 187.0 113.023598 331.0 114.026802 507.0 119.033798 284.0 120.037399 299.0 133.057999 204.0 144.617203 205.0 148.763 276.0 148.774307 207.0 148.797699 243.0 168.266098 198.0 173.471893 276.0 233.682297 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343402 PEPMASS=550.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Pro-Ile (delta mass: 210.1385 Da; putative annotation: Ile-Pro; putative formula: C11H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089765:B4:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343402 SCANS=21863 98.060699 11.0 113.0718 15.0 114.055901 57.0 129.103302 66.0 130.087204 146.0 136.113098 26.0 156.066803 16.0 166.123795 13.0 180.103104 23.0 183.150299 236.0 184.1539 11.0 192.103195 32.0 209.1297 86.0 226.156403 41.0 227.140503 999.0 228.1436 60.0 278.224487 11.0 296.235199 24.0 322.214508 132.0 323.217712 13.0 339.240387 10.0 340.224915 19.0 393.288513 32.0 437.277893 20.0 550.363098 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343403 PEPMASS=679.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 176.046 Da; putative annotation: Methyl caffeate CollisionEnergy:205060; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343403 SCANS=21864 50.9594 23.0 50.976799 25.0 54.0811 23.0 59.012299 112.0 71.012398 146.0 85.028 78.0 85.447403 26.0 89.023003 146.0 91.799896 49.0 101.022797 118.0 102.143501 35.0 113.022903 122.0 114.923599 31.0 119.034203 56.0 122.266899 25.0 123.044197 27.0 125.0233 64.0 133.027893 109.0 134.036194 84.0 135.044006 177.0 139.015701 29.0 160.015793 76.0 161.009705 34.0 161.023193 999.0 161.043304 47.0 175.039093 175.0 176.044998 29.0 179.0336 183.0 179.055695 52.0 181.247101 30.0 182.996002 24.0 191.070297 42.0 193.049606 241.0 207.065506 27.0 221.065994 30.0 235.061203 101.0 271.7966 28.0 281.066589 27.0 295.080597 41.0 367.191803 30.0 383.334015 29.0 408.471588 35.0 409.27301 38.0 430.828888 30.0 588.082581 34.0 599.018188 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343404 PEPMASS=937.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 774.3629 Da; putative annotation: N/A; putative formula: C45H50N4O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343404 SCANS=21865 66.574997 24.0 69.020599 26.0 71.012497 150.0 73.028297 151.0 83.012299 74.0 89.022903 33.0 96.9981 53.0 97.028099 109.0 100.021301 33.0 101.023102 942.0 103.038696 65.0 113.022903 38.0 115.038902 60.0 115.746696 25.0 119.033798 37.0 131.034195 30.0 143.033997 183.0 151.015503 27.0 161.031006 52.0 161.044495 999.0 163.059998 339.0 175.912796 28.0 205.070206 125.0 247.082001 419.0 258.916809 33.0 265.092285 173.0 325.11441 313.0 371.120789 37.0 873.705383 30.0 937.437927 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343405 PEPMASS=269.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 105.9692 Da; putative annotation: N/A; putative formula: C5H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343405 SCANS=21866 50.7103 59.0 50.958599 56.0 59.012798 933.0 69.143799 61.0 71.013 162.0 83.012802 79.0 85.028099 82.0 87.0075 93.0 89.023399 999.0 96.985298 47.0 97.028503 184.0 101.0233 146.0 114.055099 58.0 128.034607 150.0 129.037903 68.0 131.033997 187.0 132.792206 57.0 137.023102 82.0 139.087204 71.0 153.054504 270.0 153.067001 68.0 163.060303 777.0 169.098206 100.0 177.102707 132.0 181.049698 133.0 195.076797 464.0 201.123505 157.0 207.028702 57.0 222.980896 80.0 223.082504 229.0 223.703903 65.0 224.948807 76.0 225.087494 175.0 225.125 97.0 269.030914 656.0 269.07431 360.0 269.114685 293.0 269.144897 64.0 269.211914 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343406 PEPMASS=447.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 297.9751 Da; putative annotation: N/A; putative formula: C7H10N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:7550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343406 SCANS=21867 59.013199 534.0 69.033997 35.0 71.013298 751.0 73.0289 129.0 81.034203 64.0 83.013496 72.0 85.029198 233.0 87.0084 60.0 87.044701 39.0 89.024101 999.0 91.912697 60.0 97.029297 68.0 101.0243 492.0 107.050201 57.0 113.024498 246.0 119.034897 110.0 123.009003 67.0 125.024399 501.0 131.035004 232.0 143.034805 62.0 149.045395 146.0 153.092102 107.0 161.045502 160.0 165.091995 42.0 169.014297 311.0 179.107498 38.0 191.035095 61.0 191.056503 44.0 221.118195 118.0 247.024796 34.0 247.082108 589.0 248.086197 41.0 273.003693 47.0 274.011902 195.0 275.019714 160.0 293.087189 253.0 299.991486 112.0 300.99881 283.0 307.027588 42.0 312.998993 45.0 326.978302 57.0 328.993896 750.0 329.997009 184.0 340.993591 59.0 355.980103 45.0 356.988892 770.0 357.992798 167.0 359.003815 57.0 401.180115 39.0 447.020294 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343407 PEPMASS=932.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 751.4528 Da; putative annotation: N/A; putative formula: C42H65N5O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:11786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343407 SCANS=21868 66.447502 170.0 66.584396 156.0 71.012901 365.0 73.028503 232.0 73.718803 133.0 83.012901 164.0 85.028397 274.0 89.023598 701.0 91.724998 170.0 100.039803 354.0 101.023499 671.0 112.039398 285.0 113.023499 780.0 116.927101 190.0 119.033897 403.0 121.0186 169.0 129.331696 170.0 134.557999 160.0 154.050507 402.0 161.044495 198.0 163.060394 545.0 247.082306 999.0 298.278015 149.0 316.929596 170.0 335.33371 317.0 436.378113 520.0 491.763397 184.0 564.899597 156.0 705.926514 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343408 PEPMASS=1085.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 924.5424 Da; putative annotation: N/A; putative formula: C53H80O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343408 SCANS=21869 71.013603 75.0 85.0289 66.0 86.034698 40.0 89.589996 72.0 95.012299 62.0 99.045403 999.0 100.0495 85.0 100.650101 45.0 101.023201 285.0 112.997101 97.0 113.024696 421.0 143.028 55.0 153.015106 34.0 159.024597 98.0 161.042603 328.0 164.003204 56.0 179.060104 42.0 218.887802 43.0 259.934692 69.0 265.183899 26.0 271.110107 69.0 292.999115 76.0 295.0 43.0 299.025085 39.0 301.062988 58.0 302.989685 63.0 311.011688 58.0 355.017212 44.0 368.817596 53.0 432.898895 42.0 459.081085 66.0 515.053894 25.0 527.032471 47.0 560.800781 35.0 577.905579 49.0 589.088013 48.0 680.661194 24.0 683.039917 28.0 721.103577 29.0 795.44458 26.0 796.452271 18.0 796.53479 31.0 921.497314 60.0 939.494019 302.0 940.505188 135.0 947.496216 45.0 1039.558228 288.0 1039.750854 25.0 1041.560059 114.0 1085.552612 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343409 PEPMASS=507.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 328.2972 Da; putative annotation: N/A; putative formula: C20H40O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:11967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343409 SCANS=21870 51.369202 204.0 53.831501 229.0 55.7201 225.0 56.189201 206.0 57.033901 331.0 58.5569 221.0 59.013199 751.0 59.082199 223.0 71.013298 775.0 73.029099 597.0 73.767998 274.0 79.631401 308.0 81.905502 286.0 82.718697 301.0 85.029099 308.0 89.024101 349.0 94.086502 245.0 100.039001 262.0 101.0242 369.0 106.114899 242.0 109.485199 304.0 112.985497 383.0 113.024399 999.0 161.046005 318.0 169.526001 333.0 174.955902 444.0 186.0858 300.0 195.104004 332.0 228.8685 293.0 245.956299 330.0 273.935211 284.0 309.206085 344.0 329.717499 282.0 334.789612 296.0 357.015106 278.0 500.146088 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343410 PEPMASS=453.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343410 SCANS=21871 50.345001 12.0 50.3475 16.0 59.013802 15.0 67.018898 17.0 69.034599 29.0 71.014 44.0 78.0112 82.0 79.018997 35.0 81.0345 16.0 83.013702 11.0 85.029503 20.0 95.014 53.0 97.029602 24.0 101.024597 13.0 107.013901 213.0 111.009003 17.0 113.024696 16.0 123.008904 310.0 124.016602 999.0 125.024399 457.0 138.032501 12.0 139.003906 17.0 139.0401 86.0 140.011505 25.0 141.019196 24.0 151.003601 54.0 153.019806 10.0 168.0065 66.0 169.014404 273.0 183.030197 49.0 211.025696 12.0 225.040497 16.0 285.062805 35.0 297.061005 13.0 313.05719 136.0 327.072815 61.0 438.079987 12.0 453.104309 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343411 PEPMASS=441.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 204.1153 Da; putative annotation: N/A; putative formula: C13H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343411 SCANS=21872 57.033501 295.0 59.012901 599.0 69.033699 248.0 71.012901 337.0 72.992203 708.0 73.028702 745.0 75.007896 599.0 85.028702 341.0 87.007698 755.0 95.049202 238.0 97.028503 349.0 99.008003 263.0 99.044296 368.0 101.023399 372.0 107.0494 285.0 109.028503 217.0 111.007896 209.0 111.044197 398.0 113.023499 312.0 115.039398 238.0 121.065201 197.0 123.044296 275.0 125.023804 240.0 125.059998 224.0 127.039101 269.0 135.044601 250.0 135.080704 236.0 137.059906 322.0 139.039703 195.0 139.076096 202.0 147.080902 215.0 149.060196 288.0 151.0755 258.0 153.054703 243.0 161.059906 225.0 177.091507 280.0 179.070694 201.0 187.077698 199.0 189.091797 236.0 203.106506 211.0 205.087601 293.0 215.108597 216.0 220.272598 314.0 220.299896 409.0 233.119705 257.0 259.135406 196.0 303.126007 212.0 395.17511 209.0 441.140198 633.0 441.187408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343412 PEPMASS=206.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 56.9986 Da; putative annotation: N/A; putative formula: C5H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343412 SCANS=21873 57.033001 48.0 59.012402 271.0 61.9869 218.0 63.991001 55.0 71.012398 123.0 72.9916 182.0 73.027901 245.0 75.007202 532.0 78.917297 55.0 80.915199 219.0 83.012199 72.0 85.028 246.0 86.023102 126.0 87.007301 59.0 87.0438 42.0 89.022797 92.0 94.979301 103.0 95.011902 45.0 96.958603 43.0 98.034401 53.0 98.059502 166.0 99.007103 72.0 101.022697 123.0 105.0177 67.0 110.974297 49.0 112.050003 131.0 113.022903 212.0 124.050301 607.0 128.033798 48.0 129.017899 103.0 131.033707 155.0 138.919403 82.0 139.0 999.0 139.049896 79.0 142.050003 80.0 142.060806 793.0 146.044693 217.0 147.029007 168.0 149.044205 948.0 159.972794 241.0 164.037399 87.0 164.9263 75.0 170.067307 414.0 178.0121 63.0 179.030304 44.0 187.978195 94.0 191.024994 57.0 205.989105 104.0 206.012405 61.0 206.047394 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343413 PEPMASS=661.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 500.2487 Da; putative annotation: N/A; putative formula: C22H46O6P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343413 SCANS=21874 55.018002 90.0 57.0336 64.0 58.0051 63.0 59.012901 437.0 61.0284 79.0 69.033501 136.0 71.012802 272.0 72.992104 119.0 73.028503 239.0 73.480797 43.0 75.007599 97.0 75.044296 80.0 79.017899 293.0 81.0336 76.0 83.012802 293.0 84.020599 111.0 85.028603 181.0 87.007896 45.0 87.044098 121.0 89.023399 509.0 95.012901 79.0 97.028603 378.0 99.007797 432.0 99.044197 118.0 101.023201 219.0 105.054398 178.0 109.028397 216.0 111.007896 69.0 111.044502 72.0 113.023499 634.0 114.031601 233.0 115.039001 140.0 117.054497 94.0 125.023499 157.0 126.031403 55.0 127.039299 86.0 128.010803 133.0 129.019104 81.0 133.050003 70.0 139.0392 108.0 141.054901 59.0 143.034302 629.0 157.050003 51.0 171.066193 48.0 173.045303 115.0 217.071106 62.0 217.7547 274.0 303.145691 46.0 307.139587 92.0 661.331177 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343414 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 33.9305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_72:scan:14059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343414 SCANS=21875 129.543396 126.0 179.049194 822.0 179.055603 291.0 197.022598 658.0 341.105194 999.0 341.108185 468.0 342.11261 885.0 342.850708 582.0 343.109711 658.0 343.150909 658.0 352.19339 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343415 PEPMASS=553.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 245.0821 Da; putative annotation: N/A; putative formula: C10H16NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:5228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343415 SCANS=21876 71.016197 91.0 74.027 186.0 79.959198 193.0 83.017197 361.0 87.007004 975.0 96.957397 213.0 98.059601 999.0 100.044403 324.0 101.019699 398.0 109.0298 376.0 110.056297 302.0 112.039299 229.0 120.048599 237.0 124.044296 80.0 125.084801 242.0 126.054604 728.0 140.070999 171.0 142.048904 301.0 150.053604 441.0 152.067505 533.0 164.0466 92.0 166.050995 511.0 170.0457 470.0 220.083496 214.0 262.097504 467.0 265.14621 176.0 265.163696 235.0 266.162689 118.0 290.090302 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343416 PEPMASS=379.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060"" (delta mass: 68.9865 Da; putative annotation: N/A; putative formula: C2H-1NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343416 SCANS=21877 59.012798 614.0 71.012802 328.0 72.992104 399.0 75.007698 198.0 80.964203 339.0 83.012604 196.0 85.028397 295.0 87.007797 445.0 96.959099 174.0 97.028198 186.0 98.023499 166.0 99.007698 249.0 100.039398 999.0 101.023399 205.0 109.028503 235.0 110.023804 219.0 112.039398 827.0 113.023399 356.0 121.064697 165.0 122.060402 176.0 123.044098 194.0 124.039299 257.0 127.039101 178.0 128.0345 316.0 136.039398 179.0 138.055099 229.0 140.034393 185.0 154.050293 242.0 161.095901 177.0 176.071503 168.0 187.111496 206.0 202.071594 408.0 203.106995 206.0 204.1026 211.0 210.4702 184.0 210.4832 196.0 230.118698 197.0 231.102203 167.0 247.097 169.0 248.129807 232.0 291.136414 206.0 292.118805 216.0 334.091309 184.0 335.076599 316.0 336.107697 236.0 378.083801 358.0 378.131104 292.0 379.069489 404.0 379.108887 897.0 379.140594 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343417 PEPMASS=306.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 118.0273 Da; putative annotation: N/A; putative formula: C5H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:50_b2t4_Nrp:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343417 SCANS=21878 51.695 13.0 52.841202 16.0 79.453903 12.0 91.650497 11.0 99.251297 14.0 113.070999 15.0 116.049698 521.0 139.977798 13.0 144.0448 999.0 160.039703 691.0 162.055801 40.0 188.034805 923.0 234.0784 20.0 306.062103 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343418 PEPMASS=253.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 110.0743 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:19_Schmitt_Kopplin_M_Neg_MS2_3_28_07_2021:scan:2363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343418 SCANS=21879 78.966698 200.0 79.957199 200.0 79.958199 200.0 109.066002 200.0 125.094002 200.0 135.086105 200.0 141.002396 200.0 151.078094 200.0 152.049103 200.0 159.079193 200.0 165.089905 200.0 165.091202 200.0 165.093796 799.0 165.096497 200.0 165.099106 200.0 166.062897 200.0 168.020004 200.0 175.112793 200.0 176.091797 200.0 177.103394 200.0 181.0867 400.0 181.088104 400.0 181.092194 200.0 181.096298 200.0 189.127304 200.0 189.1315 200.0 193.059998 200.0 193.085495 200.0 193.091202 400.0 193.093994 200.0 194.093506 400.0 209.115601 999.0 209.1185 799.0 209.121506 999.0 209.127396 200.0 223.046997 200.0 225.095306 200.0 232.978607 200.0 235.093903 200.0 235.095398 200.0 235.098495 400.0 235.1064 200.0 235.154907 200.0 253.086395 200.0 253.091293 200.0 253.102707 200.0 253.105896 799.0 253.110794 200.0 253.120499 200.0 253.154602 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343419 PEPMASS=457.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 368.1469 Da; putative annotation: N/A; putative formula: C18H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343419 SCANS=21880 51.368198 18.0 51.927601 19.0 52.088799 19.0 53.214699 20.0 53.619099 18.0 55.0182 26.0 56.623798 18.0 58.005199 83.0 59.013199 284.0 66.485001 20.0 69.033897 89.0 71.013397 852.0 71.293404 21.0 72.992699 98.0 73.0289 79.0 74.858002 23.0 75.008202 36.0 81.034203 48.0 83.013496 57.0 85.029099 116.0 87.008499 61.0 89.0242 936.0 89.831001 22.0 95.013901 36.0 97.029297 137.0 99.009003 114.0 99.045197 31.0 101.0243 153.0 113.024399 53.0 115.039703 92.0 119.035103 25.0 120.3424 22.0 121.292 21.0 122.733803 24.0 125.024498 476.0 131.034698 85.0 143.034607 40.0 148.052994 999.0 149.045898 117.0 149.055298 22.0 163.076599 154.0 164.366806 24.0 191.055695 85.0 233.066498 386.0 270.491211 25.0 293.087402 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343420 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 210.1047 Da; putative annotation: N/A; putative formula: C15H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A7:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343420 SCANS=21881 59.013302 999.0 71.013397 498.0 72.812897 294.0 81.144798 234.0 89.0243 523.0 101.024597 365.0 137.865204 280.0 180.269608 270.0 214.2677 248.0 300.730103 245.0 341.104095 272.0 389.161102 591.0 458.25351 288.0 498.460205 273.0 525.865112 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343421 PEPMASS=383.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343421 SCANS=21882 57.033501 189.0 59.012901 999.0 69.033501 376.0 71.012901 717.0 72.991997 369.0 73.028503 649.0 75.007401 168.0 79.973602 89.0 81.033203 153.0 83.012604 293.0 83.048897 130.0 84.0205 125.0 85.028503 596.0 87.0075 357.0 89.023399 143.0 95.012199 97.0 95.049004 102.0 97.028503 711.0 99.0438 360.0 101.023499 467.0 103.039001 117.0 111.0075 115.0 111.043999 124.0 113.023201 411.0 115.038696 288.0 117.054398 141.0 121.065201 100.0 123.044502 129.0 125.023102 257.0 125.059898 117.0 127.039299 126.0 129.054199 174.0 129.964096 92.0 137.060104 139.0 139.039093 137.0 143.033905 165.0 151.074905 122.0 160.840698 154.0 175.059998 298.0 189.090805 113.0 207.086395 720.0 220.657501 249.0 220.684204 270.0 285.117188 102.0 321.097198 106.0 339.107697 234.0 339.149109 137.0 347.126007 117.0 383.100311 518.0 383.146698 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343422 PEPMASS=455.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 86.0422 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343422 SCANS=21883 55.9543 70.0 57.0331 81.0 58.1926 54.0 59.012402 191.0 71.012398 319.0 72.991798 267.0 84.542397 55.0 85.027901 531.0 85.032303 80.0 89.023102 211.0 95.012398 185.0 113.023102 999.0 115.002296 120.0 123.509804 70.0 133.013 167.0 133.065201 93.0 175.024094 168.0 197.989395 77.0 289.572113 92.0 410.263214 70.0 455.109192 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343423 PEPMASS=461.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 268.2042 Da; putative annotation: N/A; putative formula: C16H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:7147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343423 SCANS=21884 56.741299 150.0 57.398102 126.0 59.012501 278.0 71.012497 314.0 72.991699 217.0 75.007401 557.0 80.2547 157.0 82.590302 146.0 85.027901 550.0 87.0075 244.0 87.323196 184.0 89.3806 161.0 94.005096 168.0 113.023003 532.0 159.021606 154.0 173.081406 249.0 265.797791 171.0 285.208008 274.0 374.743286 202.0 447.725006 178.0 461.238586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343424 PEPMASS=559.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 470.1783 Da; putative annotation: N/A; putative formula: C35H22N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343424 SCANS=21885 55.018002 25.0 56.1628 20.0 57.034 128.0 58.005299 39.0 59.013199 237.0 62.194199 21.0 63.749901 21.0 67.018303 42.0 68.997803 35.0 71.013397 999.0 72.992699 102.0 73.028999 61.0 75.008202 33.0 79.756699 20.0 82.814796 26.0 83.009399 31.0 83.013496 177.0 85.029198 179.0 86.140404 23.0 87.008598 117.0 89.0242 442.0 91.697197 24.0 95.013496 26.0 99.008003 50.0 101.024498 275.0 111.008797 179.0 112.988197 112.0 113.024597 167.0 115.0037 46.0 119.035202 271.0 129.019501 259.0 143.035004 49.0 145.014206 57.0 149.838806 24.0 153.093002 25.0 161.045502 172.0 161.097 37.0 173.008606 50.0 179.056305 100.0 187.112503 148.0 190.100601 33.0 205.123901 130.0 223.134201 60.0 233.118607 101.0 259.134308 36.0 277.144012 61.0 284.657288 26.0 366.773285 33.0 385.186401 105.0 465.216492 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343425 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 134.048 Da; putative annotation: N/A; putative formula: C7H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343425 SCANS=21886 65.013298 410.0 66.008301 672.0 67.635597 264.0 71.1875 287.0 79.354202 298.0 83.603798 276.0 92.024498 353.0 105.622902 317.0 106.039902 999.0 116.920097 376.0 121.050598 378.0 133.051407 348.0 146.991302 300.0 148.412704 291.0 158.638 300.0 198.077896 577.0 199.099594 332.0 213.077393 456.0 266.987213 684.0 267.105408 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343426 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343426 SCANS=21887 50.968102 15.0 58.004601 19.0 59.012402 173.0 60.9916 23.0 61.986801 62.0 67.017502 55.0 68.994003 21.0 71.012398 119.0 72.9916 55.0 73.028099 25.0 75.007301 159.0 85.027901 61.0 85.579803 15.0 87.007202 140.0 89.022797 96.0 92.174698 38.0 92.180199 28.0 93.033203 357.0 99.0075 34.0 99.043503 20.0 101.023003 63.0 105.017799 73.0 111.0438 83.0 112.9842 21.0 113.023003 66.0 119.0336 44.0 129.018295 61.0 135.028397 95.0 137.022705 28.0 138.899796 17.0 143.033295 40.0 149.044601 33.0 155.033905 19.0 165.039398 350.0 173.044495 285.0 190.666504 19.0 191.054993 202.0 192.058502 24.0 195.050201 252.0 196.053299 18.0 217.031097 40.0 267.071899 72.0 285.019806 40.0 353.069489 73.0 353.108612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343427 PEPMASS=295.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343427 SCANS=21888 57.033199 58.0 58.994701 40.0 59.012501 374.0 67.017502 36.0 69.033302 34.0 70.897499 39.0 71.012497 390.0 72.991798 561.0 72.995903 26.0 73.028198 269.0 74.989799 74.0 75.007401 526.0 78.957603 36.0 79.956001 219.0 80.963898 498.0 82.028503 41.0 83.012604 93.0 85.028198 342.0 87.007401 355.0 89.023102 62.0 95.012497 73.0 99.007599 47.0 100.015404 33.0 101.0233 120.0 105.017998 999.0 113.015503 29.0 113.023003 361.0 115.002098 198.0 125.059196 65.0 126.017799 44.0 129.017593 126.0 130.996994 34.0 131.033493 131.0 136.990005 54.0 145.013199 33.0 157.012497 50.0 165.039001 55.0 167.995697 49.0 175.023605 69.0 189.039093 29.0 205.034698 64.0 207.050201 62.0 219.049805 54.0 235.045197 82.0 263.041901 32.0 276.876587 58.0 277.011292 29.0 295.016693 186.0 295.066315 803.0 295.101288 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343428 PEPMASS=837.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 602.2541 Da; putative annotation: N/A; putative formula: C37H30N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8489:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343428 SCANS=21889 76.320999 14.0 94.960297 14.0 99.779701 14.0 109.032097 18.0 119.050499 51.0 121.065697 30.0 121.276802 18.0 122.037399 127.0 133.064606 26.0 137.023895 15.0 137.062393 222.0 138.089203 18.0 147.048294 46.0 147.090698 13.0 150.028503 13.0 151.039505 10.0 151.077301 28.0 163.110596 57.0 164.116104 15.0 165.054504 197.0 165.092194 21.0 167.062805 13.0 169.011993 19.0 169.071793 14.0 173.087097 12.0 177.020798 17.0 179.1064 12.0 181.0522 134.0 189.096298 25.0 191.101501 22.0 191.126404 28.0 192.084198 17.0 199.077698 11.0 206.016006 13.0 207.108307 74.0 208.1194 12.0 217.086502 55.0 232.021606 11.0 233.082901 34.0 235.098801 999.0 236.097198 72.0 253.106796 47.0 274.119995 10.0 277.280792 17.0 293.084686 10.0 322.99411 14.0 325.145386 21.0 417.11441 12.0 417.156097 125.0 419.170105 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343429 PEPMASS=379.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 17.937 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_100_tech2-neg:scan:12953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343429 SCANS=21890 174.039505 27.0 175.060303 17.0 278.143799 11.0 279.196106 12.0 307.131989 26.0 308.161804 27.0 333.092194 207.0 334.13089 19.0 335.2276 24.0 347.196411 18.0 348.189514 26.0 349.253113 94.0 350.189209 74.0 351.192108 61.0 360.212097 123.0 361.183411 999.0 362.151001 43.0 377.191711 69.0 378.152588 151.0 379.273804 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343430 PEPMASS=941.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 682.5546 Da; putative annotation: N/A; putative formula: C45H70N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_69_18:scan:6098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343430 SCANS=21891 67.595596 102.0 67.597603 59.0 72.057297 19.0 78.957397 299.0 86.456596 19.0 96.968201 88.0 114.842102 27.0 117.897499 18.0 121.101097 43.0 123.289902 19.0 127.111603 50.0 130.640793 21.0 138.304199 22.0 152.994995 374.0 159.912903 18.0 160.7267 21.0 175.1483 176.0 217.195908 40.0 219.138397 351.0 223.0009 129.0 241.011902 999.0 259.022186 116.0 271.243286 206.0 285.897308 22.0 297.037811 43.0 309.279297 883.0 315.232513 306.0 333.243103 400.0 405.124512 22.0 445.272888 88.0 555.315918 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343431 PEPMASS=346.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 89.9979 Da; putative annotation: N/A; putative formula: CH3N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank03:scan:16367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343431 SCANS=21892 212.031998 585.0 213.0233 329.0 226.013107 465.0 228.026306 268.0 244.858398 135.0 256.021088 999.0 257.021088 401.0 272.017212 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343432 PEPMASS=804.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 461.3676 Da; putative annotation: N/A; putative formula: C25H47N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVWT_1d_3_Lipid_050_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:3609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343432 SCANS=21893 186.918594 28.0 189.144699 28.0 213.255707 16.0 219.127304 37.0 227.184692 37.0 241.205597 149.0 244.899994 22.0 247.2258 16.0 265.324707 62.0 267.109497 71.0 271.358002 32.0 281.293396 665.0 283.274811 58.0 284.975311 107.0 297.334503 24.0 299.274506 182.0 325.137787 187.0 343.169312 999.0 407.2854 10.0 419.480591 19.0 460.289215 76.0 462.585114 42.0 464.282288 37.0 477.720886 54.0 478.378204 314.0 479.111511 58.0 486.289886 29.0 500.362091 48.0 522.50708 24.0 525.86438 47.0 538.187012 32.0 540.376526 31.0 634.746887 30.0 640.664185 31.0 686.52832 23.0 707.227783 26.0 717.510681 647.0 722.647827 43.0 730.748474 63.0 760.506287 66.0 772.573608 63.0 773.44397 118.0 786.523071 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343433 PEPMASS=349.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 79.951 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060068:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343433 SCANS=21894 131.474396 11.0 131.481705 12.0 138.032104 44.0 153.055496 108.0 237.076599 33.0 253.071198 10.0 254.0793 132.0 255.082794 13.0 269.102692 999.0 270.105988 115.0 285.097687 51.0 334.035797 158.0 335.039398 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343434 PEPMASS=587.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 426.1737 Da; putative annotation: N/A; putative formula: C17H30O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343434 SCANS=21895 51.779099 213.0 59.012699 530.0 65.144203 208.0 71.012703 336.0 72.632599 211.0 72.991501 215.0 73.028198 293.0 83.012802 363.0 84.439201 237.0 101.023102 557.0 110.714798 255.0 113.023201 338.0 119.609703 248.0 125.023003 317.0 161.044693 500.0 175.060501 516.0 208.375793 213.0 210.179001 258.0 210.589096 231.0 219.793396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343435 PEPMASS=913.666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 654.6433 Da; putative annotation: N/A; putative formula: C44H82N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343435 SCANS=21896 66.181396 17.0 78.958504 999.0 96.963799 20.0 96.969101 180.0 114.249397 18.0 130.553894 19.0 152.995895 327.0 153.999496 28.0 164.778 23.0 220.270798 24.0 223.001999 126.0 231.042999 22.0 241.012299 590.0 242.016006 118.0 243.015701 28.0 259.023499 33.0 283.264191 617.0 284.268005 379.0 285.271515 32.0 286.263489 24.0 297.036499 28.0 329.24939 240.0 330.252808 287.0 331.257385 32.0 419.258087 86.0 420.260498 87.0 582.313416 98.0 583.308411 20.0 600.33197 28.0 642.16449 22.0 912.571777 904.0 913.573975 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343436 PEPMASS=663.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 202.1557 Da; putative annotation: N/A; putative formula: C11H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343436 SCANS=21897 59.812698 135.0 109.708397 118.0 121.077202 125.0 128.730698 162.0 142.102493 118.0 144.141998 105.0 175.573593 128.0 179.027802 108.0 186.242401 135.0 187.101593 138.0 201.146103 213.0 205.941101 138.0 208.069595 287.0 209.094696 145.0 221.111603 122.0 225.146301 176.0 227.098907 118.0 235.068207 128.0 236.049301 122.0 237.0616 118.0 241.017593 115.0 247.132507 138.0 251.074997 125.0 259.084991 145.0 259.132385 122.0 267.149994 246.0 268.135406 105.0 273.173615 182.0 281.063293 132.0 297.208405 105.0 319.210907 176.0 348.243713 145.0 349.193695 128.0 352.080688 145.0 369.257904 115.0 399.024597 142.0 421.30069 763.0 422.307098 327.0 423.294098 118.0 458.138885 159.0 483.301514 338.0 483.442688 122.0 501.314911 999.0 502.316193 439.0 515.332092 142.0 525.440186 135.0 612.056824 128.0 629.150391 108.0 645.928284 108.0 663.364502 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343437 PEPMASS=461.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 280.069 Da; putative annotation: N/A; putative formula: C14H17O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343437 SCANS=21898 48.847 81.0 80.9767 81.0 83.925697 107.0 96.963303 188.0 97.1912 88.0 101.991402 98.0 106.1325 83.0 110.049202 125.0 113.024902 85.0 115.002502 66.0 122.999901 183.0 124.005096 191.0 128.002396 73.0 138.030807 999.0 139.037598 142.0 140.040695 112.0 151.035797 88.0 153.053406 352.0 155.064407 95.0 166.024002 286.0 168.024704 68.0 179.989105 78.0 180.861603 90.0 181.046997 234.0 182.005493 93.0 191.041794 110.0 192.304993 112.0 197.044296 330.0 197.855301 88.0 198.029297 115.0 199.046799 198.0 200.039993 68.0 207.768799 66.0 217.991394 66.0 221.979294 78.0 225.000793 169.0 241.007599 242.0 242.931107 90.0 246.125504 66.0 251.990707 83.0 254.232697 98.0 260.020905 81.0 260.935211 88.0 265.134613 68.0 271.057007 76.0 279.081299 68.0 361.728302 98.0 367.5914 83.0 379.125305 93.0 384.704102 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343438 PEPMASS=695.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 518.3248 Da; putative annotation: N/A; putative formula: C31H50O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343438 SCANS=21899 50.797798 78.0 52.020199 80.0 57.033501 253.0 59.012798 308.0 68.771202 88.0 68.9944 192.0 69.0336 190.0 71.012802 321.0 72.991997 366.0 73.028397 354.0 75.007698 139.0 83.049202 228.0 85.028603 564.0 87.007599 412.0 87.043999 323.0 95.012604 126.0 97.028297 212.0 99.007797 999.0 99.044098 691.0 100.589302 86.0 101.023598 180.0 111.043503 139.0 111.832001 90.0 112.9842 407.0 113.023399 611.0 121.0644 94.0 123.080704 99.0 125.059799 192.0 125.311996 86.0 127.8377 82.0 128.9673 80.0 137.059998 108.0 141.018402 987.0 142.022003 96.0 159.028305 197.0 175.074203 109.0 196.996704 93.0 210.255402 85.0 219.195801 226.0 219.221497 142.0 253.143906 82.0 271.173096 104.0 289.143799 107.0 355.213501 98.0 491.337585 233.0 535.328918 405.0 536.324585 190.0 537.302124 100.0 679.34259 97.0 695.351685 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343439 PEPMASS=267.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 74.0455 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343439 SCANS=21900 62.746899 59.0 69.005699 64.0 69.393097 54.0 72.330902 50.0 77.1409 52.0 78.072304 53.0 79.451797 53.0 87.007599 149.0 94.319298 54.0 108.700996 56.0 110.970802 58.0 119.0998 51.0 134.036301 724.0 135.039307 53.0 135.0439 321.0 145.105896 53.0 149.059906 999.0 149.755402 59.0 152.978104 71.0 154.894501 64.0 158.992004 53.0 178.026306 73.0 179.070602 114.0 188.024002 67.0 193.049805 534.0 205.050003 124.0 207.0289 117.0 219.001205 67.0 228.713104 53.0 267.052185 499.0 267.071106 140.0 267.085785 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343440 PEPMASS=397.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 218.0798 Da; putative annotation: N/A; putative formula: C10H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A45M_Neg_MS2_rep3:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343440 SCANS=21901 71.013298 644.0 73.0289 160.0 78.918297 77.0 80.916199 67.0 80.9645 56.0 83.013199 70.0 85.028801 94.0 87.008003 173.0 89.023697 544.0 96.959297 58.0 97.028603 164.0 99.924896 310.0 101.023598 750.0 113.023598 304.0 119.034203 240.0 125.023598 319.0 139.039307 65.0 143.034302 137.0 161.044907 135.0 178.275299 83.0 179.055405 58.0 218.974503 52.0 221.065308 69.0 235.080902 303.0 252.987793 262.0 266.984314 56.0 272.993896 307.0 278.985413 49.0 290.984711 91.0 293.0 138.0 297.151306 52.0 316.983795 85.0 333.115112 577.0 334.117004 93.0 335.257812 123.0 336.990906 70.0 353.174805 88.0 353.211304 160.0 353.269012 93.0 356.976715 110.0 361.16629 96.0 376.98291 79.0 379.247803 137.0 396.990906 96.0 397.076904 802.0 397.133789 999.0 397.164886 207.0 397.200714 517.0 397.225311 122.0 397.258606 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343441 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 113.4371 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S058:scan:7439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343441 SCANS=21902 121.040298 77.0 132.035507 359.0 133.042007 242.0 148.064301 85.0 162.026794 267.0 169.059296 91.0 176.058197 876.0 285.127808 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343442 PEPMASS=420.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 125.0773 Da; putative annotation: N/A; putative formula: C7H12NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_508:scan:7561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343442 SCANS=21903 61.573601 13.0 61.919498 14.0 95.049896 15.0 101.238098 13.0 102.777 15.0 107.0504 52.0 123.045197 75.0 124.0485 33.0 125.060799 301.0 126.064301 126.0 127.006699 44.0 135.081604 97.0 136.085007 63.0 137.060593 48.0 138.064499 38.0 149.097198 16.0 158.037598 25.0 159.045502 156.0 160.048401 111.0 172.048492 34.0 173.060593 18.0 174.065399 28.0 175.072205 22.0 185.097794 31.0 186.068802 104.0 186.100296 31.0 187.072693 112.0 187.113007 27.0 188.116302 37.0 201.0923 60.0 202.095306 83.0 214.641907 14.0 249.594604 14.0 264.149292 16.0 280.143402 35.0 282.1586 44.0 292.144012 55.0 294.095612 20.0 294.126099 219.0 295.129791 999.0 296.136993 20.0 309.150391 143.0 310.153503 744.0 311.158997 14.0 313.1409 15.0 326.18399 53.0 328.164307 27.0 344.195404 27.0 350.121307 15.0 356.420898 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343443 PEPMASS=224.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 27.9923 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343443 SCANS=21904 83.061501 16.0 107.0467 26.0 112.0411 10.0 141.052505 13.0 150.052505 38.0 156.078995 11.0 157.994598 11.0 178.047897 73.0 180.064301 13.0 196.058701 999.0 224.005295 18.0 224.053802 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343444 PEPMASS=344.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 165.0787 Da; putative annotation: N/A; putative formula: C9H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run841:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343444 SCANS=21905 59.0103 54.0 59.013199 999.0 60.767799 21.0 71.013397 71.0 85.029503 57.0 92.304199 26.0 101.024498 64.0 105.8937 23.0 113.024498 59.0 120.804001 25.0 122.061096 874.0 159.028595 28.0 161.045593 357.0 191.055893 47.0 284.114807 145.0 344.133514 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343445 PEPMASS=639.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 442.2008 Da; putative annotation: N/A; putative formula: C19H34N6S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343445 SCANS=21906 58.115002 64.0 59.012299 130.0 66.968498 64.0 71.012604 96.0 82.067299 73.0 85.783997 65.0 87.007599 70.0 94.189697 76.0 121.028397 67.0 125.331497 65.0 137.0233 115.0 138.031403 79.0 153.054596 177.0 174.954605 110.0 181.013794 292.0 182.021103 341.0 183.0289 92.0 197.044998 999.0 203.107895 67.0 297.149811 905.0 313.853607 75.0 326.064911 123.0 341.088104 654.0 438.656708 85.0 491.479492 79.0 639.247925 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343446 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 164.0479 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_031:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343446 SCANS=21907 57.033699 569.0 59.012798 999.0 60.853802 213.0 64.164001 193.0 64.171898 195.0 69.033401 227.0 71.013 362.0 72.991997 734.0 73.028603 325.0 75.007599 231.0 75.142197 193.0 83.048401 244.0 85.028503 490.0 87.007599 611.0 87.043503 271.0 94.310699 205.0 95.049103 259.0 97.027702 252.0 99.0084 251.0 99.043404 352.0 111.043701 414.0 115.039902 235.0 121.064301 380.0 123.044701 407.0 125.058601 320.0 135.079605 432.0 137.058899 322.0 137.096298 256.0 139.075302 245.0 147.079102 232.0 149.059494 300.0 149.094696 205.0 151.075302 300.0 161.094406 265.0 163.076599 446.0 163.110596 795.0 178.292007 395.0 181.048996 303.0 189.091293 574.0 207.103607 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343447 PEPMASS=375.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 180.0408 Da; putative annotation: Syringic acid; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343447 SCANS=21908 50.804298 115.0 59.012299 128.0 62.2267 109.0 71.012398 283.0 72.337402 110.0 75.007202 393.0 79.597099 107.0 87.043297 114.0 87.482597 104.0 87.692398 108.0 89.316101 115.0 99.007401 313.0 101.922401 112.0 129.017807 315.0 153.054703 251.0 156.708801 113.0 169.125305 122.0 177.039505 528.0 193.111404 112.0 195.050598 172.0 197.044998 999.0 253.315399 121.0 287.683289 120.0 299.076111 171.0 375.094086 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343448 PEPMASS=981.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 790.4719 Da; putative annotation: N/A; putative formula: C54H66N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343448 SCANS=21909 71.012497 242.0 72.991798 21.0 73.028297 30.0 85.028198 84.0 87.007301 30.0 87.0438 315.0 89.023003 207.0 95.012497 22.0 97.006699 26.0 99.007698 15.0 101.023003 39.0 101.059502 563.0 113.023102 451.0 119.033501 23.0 125.023102 54.0 131.033905 442.0 143.034302 19.0 143.070297 29.0 149.044601 190.0 161.044907 29.0 191.055405 999.0 219.087006 25.0 233.066605 47.0 233.102905 19.0 245.067795 61.0 245.104904 18.0 251.112701 16.0 253.217194 299.0 261.097504 35.0 263.077301 592.0 275.078003 53.0 275.112488 28.0 293.087006 61.0 293.122406 34.0 333.118195 30.0 347.134796 24.0 363.128693 48.0 365.144714 41.0 377.145386 50.0 381.142792 22.0 447.186707 16.0 465.19809 262.0 549.257874 42.0 599.348389 28.0 613.356384 19.0 617.354614 27.0 619.375671 17.0 631.371521 21.0 701.412109 268.0 978.245117 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343449 PEPMASS=431.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mycophenolic acid IV (delta mass: 44.0036 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P51:scan:12747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343449 SCANS=21910 109.374496 74.0 113.072899 74.0 114.136497 74.0 160.143707 74.0 306.144287 74.0 355.167511 533.0 355.173492 385.0 356.1745 296.0 356.1745 466.0 386.213409 163.0 387.175812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343450 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 204.079 Da; putative annotation: N/A; putative formula: C5H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_1:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343450 SCANS=21911 57.033901 192.0 59.012901 610.0 69.033699 208.0 71.012901 346.0 72.992203 999.0 73.028603 544.0 75.0075 204.0 81.033699 206.0 85.028397 358.0 87.007797 788.0 97.028702 330.0 99.044197 348.0 101.023399 255.0 111.044403 416.0 113.023499 274.0 121.065498 281.0 123.044403 238.0 123.0811 202.0 125.023201 252.0 125.059898 264.0 135.043594 264.0 135.080994 201.0 137.059601 347.0 139.039597 241.0 139.075607 198.0 147.0802 316.0 149.060104 426.0 151.0401 209.0 161.095795 242.0 163.075394 243.0 167.071106 226.0 173.097107 188.0 177.091507 251.0 189.091797 335.0 191.070496 252.0 191.107605 228.0 193.086105 206.0 203.071198 244.0 205.086502 191.0 205.124496 223.0 207.101196 281.0 219.738998 629.0 219.765793 453.0 231.102493 263.0 293.106689 348.0 353.123596 213.0 355.140198 464.0 363.118286 297.0 381.076904 208.0 381.124603 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343451 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200510_neg_2:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343451 SCANS=21912 75.006897 108.0 83.048401 226.0 85.027802 204.0 87.007103 310.0 95.048599 207.0 96.958504 131.0 97.027802 195.0 97.064201 152.0 99.007004 168.0 99.043404 197.0 101.022697 123.0 109.064301 587.0 111.007202 103.0 111.043503 399.0 113.022903 197.0 113.058998 200.0 115.0383 190.0 125.022697 161.0 125.059402 254.0 127.038597 237.0 127.074898 558.0 129.054306 132.0 135.080093 287.0 137.059296 149.0 139.038696 180.0 141.054092 166.0 143.033401 125.0 143.069794 141.0 153.054398 816.0 153.090607 520.0 155.033707 113.0 155.070297 119.0 169.049393 125.0 171.029297 154.0 171.065201 306.0 171.101105 163.0 179.070099 147.0 187.040894 198.0 197.044998 349.0 197.0811 498.0 199.059494 113.0 201.039307 185.0 201.075394 126.0 215.056107 185.0 215.0914 278.0 241.034698 255.0 241.071304 396.0 259.045685 632.0 259.082214 999.0 259.118195 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343452 PEPMASS=418.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 239.0566 Da; putative annotation: N/A; putative formula: C8H18NOPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:4242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343452 SCANS=21913 55.0182 226.0 55.018398 351.0 55.0186 338.0 55.018799 216.0 58.028999 471.0 58.029202 803.0 58.029499 999.0 58.029701 747.0 58.0299 422.0 59.0131 238.0 59.013401 380.0 59.013599 392.0 59.013802 247.0 71.013199 437.0 71.013496 719.0 71.013802 792.0 71.014 531.0 71.014297 267.0 72.992599 208.0 72.992897 300.0 72.993202 264.0 83.013199 249.0 83.013496 430.0 83.013901 525.0 83.014198 387.0 83.014603 218.0 89.023804 318.0 89.0242 519.0 89.024597 544.0 89.025002 359.0 92.927002 238.0 92.927399 483.0 92.927803 727.0 92.928299 679.0 92.928703 423.0 92.9291 186.0 101.023804 252.0 101.0243 385.0 101.024803 378.0 101.025299 243.0 119.034302 294.0 119.035004 401.0 119.035599 320.0 140.0336 218.0 140.034302 390.0 140.035095 527.0 140.035904 425.0 140.036697 249.0 179.055801 272.0 179.0569 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343453 PEPMASS=503.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 162.049 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_C_Spent_medium______Run135:scan:4218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343453 SCANS=21914 55.744999 140.0 57.483002 120.0 62.677799 123.0 63.6525 135.0 71.012299 155.0 89.023102 141.0 91.321297 130.0 99.879799 124.0 113.022903 999.0 161.044907 599.0 213.023804 152.0 297.111786 244.0 341.10321 738.0 503.158905 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343454 PEPMASS=504.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 325.2616 Da; putative annotation: N/A; putative formula: C19H35NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:12262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343454 SCANS=21915 51.820801 189.0 52.176899 203.0 52.799099 226.0 55.534 203.0 55.5737 218.0 59.0131 371.0 71.013298 895.0 71.9384 259.0 73.0289 467.0 85.028999 274.0 86.112198 286.0 89.024002 653.0 91.183899 247.0 93.445602 234.0 97.997398 273.0 98.231003 295.0 101.0243 999.0 105.735199 238.0 131.144699 251.0 161.045303 536.0 164.928696 308.0 198.445602 281.0 222.491592 270.0 259.10849 285.0 465.043488 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343455 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343455 SCANS=21916 55.834099 148.0 57.033699 232.0 59.0126 339.0 71.013199 258.0 73.028503 262.0 85.028603 327.0 87.007698 999.0 92.732597 180.0 97.0653 219.0 99.044296 458.0 103.002602 254.0 113.059998 239.0 127.038597 307.0 161.312302 149.0 203.212494 169.0 224.633804 313.0 347.133698 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343456 PEPMASS=391.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 162.0507 Da; putative annotation: N/A; putative formula: C10H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343456 SCANS=21917 78.956299 56.0 96.967201 340.0 168.9897 165.0 211.000702 458.0 229.012299 999.0 259.023102 382.0 391.065399 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343457 PEPMASS=703.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 510.0889 Da; putative annotation: N/A; putative formula: C12H20N10O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343457 SCANS=21918 59.014099 64.0 69.034897 16.0 71.014397 42.0 72.9935 145.0 73.0298 217.0 83.014198 14.0 85.0298 207.0 85.036003 17.0 87.001801 12.0 87.009102 696.0 87.019096 13.0 89.025002 29.0 95.014297 26.0 96.960503 132.0 99.009399 29.0 101.024902 92.0 103.004097 27.0 103.040298 46.0 110.976097 65.0 113.025002 321.0 113.035004 16.0 115.004097 217.0 126.905998 11.0 129.020096 39.0 131.035599 375.0 133.014999 22.0 157.014893 261.0 157.031403 12.0 175.025497 999.0 193.014297 18.0 193.036102 259.0 217.036697 20.0 235.047501 16.0 273.025391 28.0 291.036499 43.0 307.069397 34.0 333.046814 42.0 351.0578 442.0 351.113586 13.0 369.071594 20.0 393.069794 17.0 467.065491 25.0 509.083893 13.0 526.989075 10.0 527.09137 266.0 643.111389 12.0 703.119629 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343458 PEPMASS=581.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-O-Methylinosine (delta mass: 300.1219 Da; putative annotation: N/A; putative formula: C15H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343458 SCANS=21919 135.033905 99.0 231.039993 259.0 281.08429 999.0 347.164886 119.0 581.223083 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343459 PEPMASS=599.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 420.1784 Da; putative annotation: N/A; putative formula: C22H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343459 SCANS=21920 76.524696 50.0 88.888603 54.0 89.023598 471.0 95.013 54.0 101.023499 285.0 106.140099 53.0 113.0233 144.0 119.034203 192.0 125.023903 86.0 130.464706 54.0 137.648193 58.0 143.0336 61.0 161.044693 81.0 164.728195 58.0 173.527603 67.0 173.541199 999.0 179.054901 310.0 191.070404 56.0 300.028015 109.0 301.029785 127.0 302.031097 189.0 303.036194 96.0 391.174591 173.0 430.019897 55.0 599.138306 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343460 PEPMASS=532.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 86.0345 Da; putative annotation: N/A; putative formula: H2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3034:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343460 SCANS=21921 147.063202 999.0 148.288803 108.0 279.185486 65.0 280.096191 531.0 298.074402 352.0 316.07251 101.0 446.13501 510.0 488.169006 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343461 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E11:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343461 SCANS=21922 54.3591 115.0 59.013199 715.0 71.013298 219.0 71.139503 131.0 79.335602 133.0 84.212502 112.0 85.029099 184.0 87.044601 181.0 97.029099 304.0 101.640503 109.0 125.061203 220.0 127.040001 153.0 139.076004 140.0 143.071198 158.0 151.113098 221.0 153.091705 149.0 195.102493 310.0 197.081497 296.0 213.113495 319.0 239.093002 259.0 257.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343462 PEPMASS=444.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 265.1274 Da; putative annotation: N/A; putative formula: C9H19N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343462 SCANS=21923 71.013 374.0 72.406601 34.0 82.656303 37.0 89.023399 688.0 97.028801 48.0 101.023399 582.0 113.0233 259.0 119.033798 307.0 122.778999 34.0 131.033905 203.0 131.045105 72.0 131.071701 60.0 131.081299 999.0 143.033997 80.0 149.044205 352.0 161.044205 97.0 161.634705 42.0 173.534897 388.0 173.553802 126.0 174.073105 37.0 174.087097 549.0 179.054794 310.0 209.065506 122.0 213.673401 35.0 251.076202 91.0 269.085999 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343463 PEPMASS=325.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 42.0081 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B5:scan:5941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343463 SCANS=21924 55.0191 80.0 57.034901 51.0 59.014099 56.0 78.919403 86.0 79.055702 44.0 80.917198 38.0 83.050598 107.0 95.050598 135.0 97.066399 22.0 99.009201 51.0 105.071503 22.0 107.050499 23.0 112.016998 61.0 113.025101 31.0 120.058701 17.0 121.066597 63.0 123.081902 56.0 135.0457 20.0 137.097794 134.0 159.081604 17.0 160.089401 20.0 161.097794 68.0 163.113495 335.0 164.048599 24.0 185.098801 23.0 187.113602 250.0 189.129303 31.0 199.1138 23.0 201.129807 125.0 213.129303 22.0 215.145096 169.0 225.128403 40.0 227.108307 30.0 227.145096 43.0 239.144302 19.0 241.128403 20.0 241.160507 228.0 250.135895 18.0 253.124802 152.0 255.140305 75.0 255.176498 48.0 265.160797 276.0 265.218414 35.0 267.140015 82.0 267.197205 17.0 268.148193 221.0 283.1409 22.0 283.171387 999.0 309.149994 90.0 309.203796 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343464 PEPMASS=274.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benserazide (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_1-neg:scan:3927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343464 SCANS=21925 89.074997 25.0 128.012405 58.0 145.006699 47.0 166.992905 23.0 169.075394 16.0 171.144501 10.0 176.024002 15.0 181.030304 188.0 185.084198 13.0 187.058105 12.0 198.128403 11.0 199.058899 53.0 200.014694 35.0 200.993393 18.0 202.016006 67.0 202.994797 65.0 209.070007 12.0 211.110107 39.0 212.070694 55.0 213.101807 23.0 215.247696 10.0 215.967499 60.0 225.036301 21.0 226.1017 12.0 227.179993 62.0 228.119202 36.0 229.099792 106.0 230.043198 131.0 231.060593 12.0 232.040497 22.0 237.120102 10.0 242.124496 12.0 244.043793 26.0 246.053497 10.0 251.367401 16.0 252.162201 19.0 255.246307 246.0 256.102509 999.0 259.019409 16.0 264.361786 12.0 273.221802 311.0 274.223114 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343465 PEPMASS=950.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 771.5785 Da; putative annotation: N/A; putative formula: C47H69N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_41_05:scan:7190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343465 SCANS=21926 69.9702 52.0 71.0121 776.0 73.027702 129.0 75.135201 53.0 89.022797 999.0 89.025002 56.0 89.378304 57.0 92.926697 85.0 94.752098 58.0 94.923798 100.0 95.012497 60.0 96.923302 158.0 97.028397 54.0 97.097099 51.0 101.023003 918.0 113.023102 612.0 114.068497 75.0 119.033897 817.0 143.034195 180.0 161.044907 83.0 178.763107 62.0 179.055405 259.0 180.469193 57.0 205.270401 57.0 260.832092 54.0 280.264191 89.0 297.254486 60.0 315.92511 52.0 325.326904 71.0 365.289886 66.0 671.607422 60.0 807.0047 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343466 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 224.082 Da; putative annotation: N/A; putative formula: C9H13N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:QC_6mix_neg_post_01:scan:3763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343466 SCANS=21927 51.149601 111.0 56.025799 109.0 56.175701 114.0 59.897202 131.0 65.013199 338.0 66.008301 637.0 90.0084 298.0 92.024101 174.0 95.055603 146.0 95.761299 128.0 102.031898 158.0 106.039902 999.0 107.035301 169.0 131.035004 432.0 133.050507 226.0 145.0513 290.0 171.065903 201.0 177.395203 149.0 180.960098 154.0 186.0784 189.0 196.063293 273.0 212.076904 168.0 212.096298 180.0 238.086395 238.0 264.1008 160.0 276.100586 166.0 288.100006 230.0 302.333588 178.0 303.112488 296.0 334.085907 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343467 PEPMASS=615.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 176.0335 Da; putative annotation: N/A; putative formula: C7H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:9787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343467 SCANS=21928 51.888699 115.0 59.014099 278.0 68.947098 123.0 85.029999 358.0 99.009399 231.0 113.024498 999.0 134.037796 560.0 135.045593 284.0 149.061203 500.0 175.025208 458.0 274.095612 172.0 289.11969 316.0 439.18811 480.0 496.278595 178.0 615.206909 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343468 PEPMASS=417.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 238.0472 Da; putative annotation: N/A; putative formula: C7H18N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343468 SCANS=21929 36.9641 139.0 57.033901 139.0 57.881802 60.0 59.0121 480.0 59.263901 60.0 61.988499 347.0 62.380798 60.0 71.013 139.0 73.027397 69.0 74.996902 69.0 80.910797 60.0 81.033501 60.0 83.017799 60.0 84.998901 69.0 87.009903 69.0 89.024498 999.0 89.565002 60.0 90.0271 60.0 94.612396 60.0 97.021202 69.0 99.012199 69.0 100.717201 60.0 101.022003 278.0 103.004997 60.0 108.505096 60.0 111.000702 60.0 113.025002 208.0 117.015999 69.0 118.668198 60.0 119.031303 655.0 131.030594 69.0 141.014099 139.0 143.033905 139.0 147.028107 69.0 159.023102 139.0 161.048096 278.0 177.033493 69.0 179.053207 592.0 188.430695 60.0 203.012894 60.0 221.064606 60.0 241.024704 60.0 249.047607 60.0 256.987701 60.0 257.163513 60.0 261.07489 60.0 272.993195 60.0 312.022614 60.0 338.09259 60.0 373.182587 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343469 PEPMASS=791.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 314.0645 Da; putative annotation: N/A; putative formula: C14H18O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343469 SCANS=21930 55.739601 66.0 55.7654 66.0 77.8461 67.0 82.005302 73.0 89.0242 89.0 89.196701 71.0 90.7435 63.0 95.074203 77.0 99.862999 73.0 113.060501 83.0 119.259804 83.0 121.029099 81.0 125.024399 313.0 137.941605 84.0 149.620895 68.0 163.401093 74.0 169.014206 999.0 172.431793 71.0 174.378296 77.0 205.086807 318.0 206.091003 110.0 288.406097 88.0 313.05719 450.0 315.952301 81.0 323.093506 79.0 325.271301 75.0 327.123688 564.0 328.127289 155.0 381.577087 74.0 392.161713 76.0 395.73999 77.0 575.6026 88.0 636.016724 77.0 653.80542 90.0 672.547729 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343470 PEPMASS=1085.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 906.4757 Da; putative annotation: N/A; putative formula: C56H66N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343470 SCANS=21931 77.754601 48.0 85.028503 84.0 89.023499 378.0 95.012398 54.0 101.023399 299.0 111.6586 40.0 113.023399 500.0 116.696899 44.0 119.033699 61.0 126.903999 596.0 131.033203 62.0 143.034103 118.0 161.044403 275.0 179.054794 74.0 219.541901 110.0 219.567795 196.0 527.371582 59.0 725.450012 126.0 887.320923 76.0 887.502319 999.0 1049.550659 291.0 1085.518677 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343471 PEPMASS=857.698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.6752 Da; putative annotation: N/A; putative formula: C44H86O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343471 SCANS=21932 59.013802 37.0 78.959099 364.0 78.9645 16.0 96.969704 83.0 101.025299 11.0 102.758598 11.0 134.985901 12.0 152.996201 291.0 205.196396 14.0 223.002197 148.0 241.012695 738.0 242.014801 14.0 255.202698 27.0 255.233902 999.0 256.237213 53.0 259.02301 71.0 259.243805 61.0 265.148285 53.0 266.152496 21.0 297.039093 65.0 303.233887 671.0 304.236908 56.0 315.0495 42.0 391.226807 188.0 392.233093 15.0 409.236603 16.0 439.225403 15.0 476.250702 10.0 553.279602 102.0 571.290527 20.0 806.557983 12.0 857.517273 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343472 PEPMASS=643.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 506.0237 Da; putative annotation: N/A; putative formula: C20H14N8OP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C3:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343472 SCANS=21933 65.039597 58.0 74.147797 36.0 79.957703 450.0 80.965599 51.0 91.056099 113.0 91.972702 31.0 93.0355 356.0 94.022499 30.0 96.892899 33.0 119.051598 666.0 121.030899 999.0 126.144699 37.0 135.0466 178.0 199.792206 32.0 201.352493 35.0 241.088196 281.0 248.802994 38.0 321.043488 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343473 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Quinolinediol (delta mass: 17.4596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S094:scan:14565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343473 SCANS=21934 131.041504 348.0 159.030396 999.0 160.038193 962.0 173.121597 300.0 174.050797 896.0 175.099899 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343474 PEPMASS=986.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 807.5994 Da; putative annotation: N/A; putative formula: C46H77N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:7244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343474 SCANS=21935 87.008301 110.0 88.886101 92.0 89.023499 900.0 97.028603 108.0 100.932899 195.0 101.023697 999.0 104.777298 97.0 113.023804 824.0 115.919601 138.0 119.033798 321.0 143.034607 232.0 161.044907 188.0 174.956696 173.0 179.055695 218.0 212.258698 919.0 221.065796 148.0 305.037811 187.0 662.642273 314.0 749.237671 110.0 961.661987 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343475 PEPMASS=342.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 189.0634 Da; putative annotation: N/A; putative formula: C7H11NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-3_IR002__141:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343475 SCANS=21936 59.072102 12.0 59.075298 12.0 66.512901 11.0 72.181503 12.0 83.012199 20.0 109.028 74.0 112.393402 13.0 113.792397 14.0 124.038902 16.0 125.022903 407.0 133.178101 13.0 138.860901 14.0 151.001999 57.0 152.034195 23.0 153.017899 513.0 178.013397 57.0 196.024094 999.0 342.083008 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343476 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343476 SCANS=21937 57.033798 358.0 59.0126 584.0 71.012703 338.0 72.992104 416.0 73.028603 494.0 75.007401 258.0 83.0495 320.0 85.027802 271.0 87.007401 632.0 91.5242 225.0 99.007698 304.0 103.930099 327.0 104.928398 236.0 107.049698 368.0 111.044403 391.0 113.022202 228.0 121.063103 268.0 123.080399 475.0 135.079605 329.0 137.059097 273.0 147.9198 460.0 149.0952 999.0 163.076508 366.0 163.155502 198.0 165.058502 275.0 175.076904 259.0 175.110596 381.0 179.068802 270.0 193.086105 420.0 193.124298 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343477 PEPMASS=489.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 148.0884 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343477 SCANS=21938 59.012501 83.0 71.012398 109.0 72.9916 49.0 73.028099 12.0 78.957199 13.0 83.012497 14.0 85.027802 38.0 87.007301 18.0 89.023003 95.0 91.800301 27.0 96.968201 19.0 101.022903 108.0 102.0858 10.0 107.048798 301.0 107.056198 15.0 109.028 12.0 113.022903 56.0 115.086098 13.0 115.9188 11.0 116.070099 28.0 116.927902 11.0 119.033699 18.0 123.043503 10.0 125.023102 11.0 131.0336 14.0 135.0439 96.0 136.046799 11.0 143.033707 15.0 147.0439 100.0 147.080002 34.0 149.059494 68.0 161.023499 44.0 161.044296 28.0 161.059601 41.0 164.070694 21.0 165.078705 22.0 165.090897 999.0 166.094406 12.0 175.039093 12.0 177.053802 12.0 179.033798 60.0 180.037598 19.0 191.055496 14.0 197.045502 23.0 203.070694 19.0 221.045197 11.0 225.0625 11.0 284.055786 14.0 285.060394 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343478 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:4842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343478 SCANS=21939 59.012001 999.0 61.6049 94.0 71.0121 507.0 73.027702 766.0 75.761398 76.0 81.466301 78.0 83.012199 92.0 91.067703 93.0 101.022598 145.0 104.587303 83.0 113.022797 141.0 115.741699 84.0 264.126312 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343479 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.0688 Da; putative annotation: D-Pinitol; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0204:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343479 SCANS=21940 78.958397 60.0 83.013298 81.0 85.028999 193.0 87.0084 81.0 89.023903 366.0 96.959702 60.0 97.029198 45.0 99.008598 76.0 99.0448 35.0 101.024101 777.0 109.029503 68.0 113.0243 339.0 119.035103 143.0 121.0662 33.0 125.024399 46.0 127.040298 49.0 129.019501 48.0 131.035294 48.0 135.080994 43.0 143.035004 52.0 151.076401 43.0 155.035095 54.0 161.0457 186.0 161.096802 75.0 163.062302 38.0 163.076202 34.0 177.092896 42.0 179.056107 50.0 187.113297 40.0 193.053696 34.0 193.071701 999.0 205.087601 49.0 205.123596 41.0 233.114502 205.0 249.078094 34.0 267.085999 38.0 293.067993 51.0 293.105194 60.0 299.123596 43.0 309.057587 33.0 309.119385 54.0 311.07901 94.0 311.115509 64.0 317.135803 213.0 319.104095 175.0 337.055115 75.0 337.097595 51.0 355.028809 34.0 355.069092 234.0 355.122314 785.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343480 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 72.016 Da; putative annotation: N/A; putative formula: C2H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_55:scan:27032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343480 SCANS=21941 184.020905 467.0 216.373199 43.0 243.019699 999.0 243.037003 506.0 244.061005 476.0 259.045013 94.0 271.048615 274.0 271.048615 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343481 PEPMASS=178.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 29.4845 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_96_Top10_posneg:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343481 SCANS=21942 59.013401 178.0 59.013599 163.0 71.013 343.0 71.013298 668.0 71.013603 999.0 71.013901 947.0 71.014198 591.0 71.014503 261.0 72.992699 190.0 72.992996 228.0 72.993301 163.0 75.008003 190.0 75.0084 339.0 75.008698 460.0 75.009003 375.0 75.0093 221.0 85.028702 145.0 85.029099 317.0 85.029404 503.0 85.0298 530.0 85.030197 349.0 85.030502 172.0 87.008598 172.0 87.009003 219.0 87.009399 166.0 89.023804 201.0 89.0242 362.0 89.024597 501.0 89.025002 421.0 89.025398 251.0 90.971298 148.0 90.971703 151.0 101.024002 235.0 101.024498 347.0 101.025002 318.0 101.025497 195.0 131.034805 215.0 131.035507 236.0 131.036194 160.0 138.0009 255.0 138.001694 417.0 138.002396 464.0 138.003204 318.0 138.003998 166.0 140.0177 169.0 140.018494 150.0 161.044601 287.0 161.045593 438.0 161.0466 421.0 161.047501 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343482 PEPMASS=307.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 158.0394 Da; putative annotation: N/A; putative formula: C9H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343482 SCANS=21943 57.034199 65.0 59.015499 999.0 61.989799 539.0 71.013298 245.0 99.044899 511.0 101.026398 138.0 113.029999 73.0 115.020401 184.0 129.054092 39.0 143.001297 123.0 143.071106 839.0 143.104996 246.0 145.0336 82.0 145.090195 165.0 157.085907 558.0 161.063004 43.0 175.035797 45.0 175.049698 226.0 247.085205 215.0 277.069794 57.0 307.084503 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343483 PEPMASS=383.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 220.0865 Da; putative annotation: N/A; putative formula: C9H17O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343483 SCANS=21944 59.013901 397.0 71.013901 457.0 73.028198 66.0 78.915001 229.0 80.919296 186.0 80.9645 302.0 83.024803 141.0 85.0271 190.0 87.008698 145.0 89.024101 999.0 94.030502 150.0 101.024597 104.0 103.039902 105.0 113.035599 755.0 127.0429 116.0 137.058197 302.0 145.061005 249.0 147.043198 125.0 155.080093 257.0 156.104706 194.0 162.055801 66.0 163.055695 528.0 196.059799 217.0 219.0336 612.0 219.076996 650.0 225.130402 310.0 269.065613 254.0 383.08609 303.0 383.177307 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343484 PEPMASS=1129.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 950.512 Da; putative annotation: N/A; putative formula: C64H70O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343484 SCANS=21945 71.013 101.0 85.028603 95.0 87.0103 106.0 89.027702 247.0 95.015404 219.0 99.010201 151.0 101.027603 263.0 113.022598 281.0 119.036598 589.0 125.002098 100.0 126.030296 116.0 127.004097 83.0 135.041794 120.0 138.237595 142.0 139.003906 661.0 143.037201 178.0 155.029297 120.0 161.045395 394.0 162.045105 88.0 179.057205 419.0 218.994202 60.0 240.080399 107.0 257.082794 154.0 341.144501 74.0 372.184509 131.0 403.35791 149.0 418.123199 56.0 440.330414 43.0 451.118408 91.0 475.038086 50.0 531.188416 98.0 533.074585 74.0 608.020996 66.0 635.154419 109.0 769.428284 129.0 771.432373 43.0 788.977905 59.0 805.43988 163.0 806.446777 93.0 905.461304 94.0 949.49353 116.0 950.474915 39.0 1043.587524 57.0 1070.130127 118.0 1128.793335 75.0 1129.548096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343485 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 37.947 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343485 SCANS=21946 50.091499 30.0 51.474998 39.0 54.446098 35.0 54.564201 28.0 55.503201 32.0 56.249699 36.0 67.086601 40.0 71.013603 323.0 85.0289 79.0 89.024101 999.0 89.954399 35.0 95.016602 37.0 101.023697 119.0 113.0242 200.0 119.034203 145.0 128.368301 36.0 131.0345 44.0 137.634399 36.0 143.034607 57.0 161.0448 62.0 173.459793 250.0 174.992004 321.0 179.055893 287.0 217.002899 85.0 217.029404 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343486 PEPMASS=195.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 43.7383 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_EM00244_2:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343486 SCANS=21947 68.731102 27.0 97.117699 253.0 98.096298 228.0 107.982597 31.0 110.000702 34.0 123.029404 62.0 124.210602 29.0 125.094902 80.0 129.124802 30.0 131.208893 129.0 137.099197 39.0 151.060898 319.0 152.063095 999.0 153.007599 69.0 161.017197 93.0 166.120895 122.0 167.123199 73.0 168.300201 66.0 169.049194 42.0 177.091995 67.0 177.977905 17.0 179.941605 21.0 195.860306 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343487 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 266.1159 Da; putative annotation: N/A; putative formula: C15H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343487 SCANS=21948 57.033699 254.0 59.012901 606.0 59.458698 185.0 64.924599 203.0 71.0131 459.0 72.992203 928.0 73.028702 999.0 75.007797 493.0 83.0494 463.0 85.0289 497.0 87.007797 887.0 87.044098 206.0 97.028397 484.0 99.008102 469.0 99.044098 420.0 101.023697 280.0 110.024101 218.0 111.044601 473.0 112.040001 241.0 113.023598 547.0 113.421303 225.0 115.038696 322.0 117.0186 257.0 121.064903 264.0 123.044701 618.0 125.059898 409.0 127.039803 245.0 137.060196 339.0 139.039597 413.0 139.076508 202.0 151.075699 308.0 161.096497 265.0 163.076508 302.0 165.055298 290.0 165.115494 246.0 177.091599 248.0 203.106995 220.0 205.085907 250.0 217.121994 245.0 225.810303 352.0 225.833893 251.0 235.096405 227.0 265.109192 224.0 432.983307 222.0 443.155701 715.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343488 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run728:scan:2676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343488 SCANS=21949 53.5998 11.0 71.5382 11.0 73.028999 13.0 85.029198 19.0 95.013702 17.0 99.008797 53.0 101.024597 15.0 107.205002 10.0 108.021698 54.0 109.029701 92.0 111.008904 37.0 123.008904 30.0 129.019104 14.0 141.019394 18.0 151.003601 27.0 152.011307 188.0 153.019394 999.0 159.029907 28.0 164.4189 11.0 169.014801 55.0 283.044708 20.0 313.056885 413.0 313.167603 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343489 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343489 SCANS=21950 51.619701 54.0 52.311901 56.0 53.9715 74.0 56.7076 60.0 57.8088 57.0 59.012699 666.0 70.110703 63.0 71.012802 75.0 72.835701 58.0 73.0998 58.0 74.075897 68.0 74.989899 431.0 74.991302 57.0 75.993301 70.0 78.380898 68.0 79.956398 128.0 80.557701 61.0 82.193298 59.0 93.865196 64.0 95.951103 530.0 96.9589 880.0 97.1082 57.0 100.895103 66.0 101.0233 84.0 104.439499 57.0 113.0233 86.0 122.931702 59.0 137.366104 70.0 144.740005 61.0 151.957001 61.0 180.2052 64.0 189.521805 59.0 193.998901 68.0 208.935898 60.0 209.117401 999.0 217.412704 238.0 302.666595 72.0 323.880188 65.0 336.140808 66.0 337.012909 70.0 367.438385 64.0 394.33139 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343490 PEPMASS=463.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040"" (delta mass: 60.1892 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_mock_4d_3_Lipid_051_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:9644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343490 SCANS=21951 114.8965 31.0 138.910294 16.0 184.914505 21.0 188.271393 64.0 288.940613 155.0 299.058594 102.0 328.204102 33.0 349.178894 23.0 373.332214 29.0 378.342804 24.0 381.094788 662.0 382.014008 48.0 387.094086 67.0 395.166901 26.0 403.144592 999.0 416.098114 50.0 419.311798 20.0 433.339813 37.0 436.491913 97.0 445.314697 56.0 463.424591 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343491 PEPMASS=289.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Thr (delta mass: 57.0206 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_04:scan:5086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343491 SCANS=21952 50.5037 23.0 53.494301 25.0 67.959801 29.0 73.039398 112.0 74.023102 254.0 96.007797 118.0 98.023201 43.0 98.661499 26.0 110.0233 61.0 118.049698 143.0 127.049797 58.0 152.746201 25.0 153.0289 29.0 154.013107 295.0 170.055603 999.0 179.302505 26.0 188.0672 123.0 191.067093 58.0 221.563293 28.0 228.062103 113.0 245.088501 132.0 289.11499 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343492 PEPMASS=255.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORADRENALINE (delta mass: 86.9334 Da; putative annotation: N/A; putative formula: C27H42N8O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343492 SCANS=21953 50.700001 13.0 59.012199 12.0 60.068901 11.0 65.921204 14.0 73.6166 16.0 78.979301 13.0 79.955704 158.0 80.9636 92.0 81.951897 16.0 93.032997 18.0 93.838898 12.0 96.958603 32.0 103.020798 37.0 107.036301 138.0 108.044502 25.0 110.206703 14.0 119.049004 27.0 121.028099 43.0 123.0438 183.0 124.005699 23.0 133.029907 21.0 134.059494 72.0 135.0439 22.0 143.117599 14.0 150.042099 20.0 150.044601 14.0 150.054703 999.0 151.025101 29.0 151.058105 97.0 153.054306 122.0 159.011093 25.0 160.039001 21.0 162.019196 50.0 163.039093 21.0 166.050003 31.0 168.029694 22.0 170.020096 15.0 176.034607 16.0 178.049805 500.0 179.052994 42.0 181.049393 77.0 182.026993 216.0 183.030304 25.0 192.837708 16.0 199.006607 33.0 230.012695 92.0 232.029404 16.0 233.012695 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343493 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 98.0834 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m3:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343493 SCANS=21954 59.008801 45.0 60.987801 29.0 68.989998 77.0 70.041 29.0 71.008301 48.0 73.035797 15.0 74.0196 15.0 75.004204 14.0 78.954803 698.0 79.953102 130.0 80.961502 67.0 88.037697 58.0 88.985298 125.0 89.021599 424.0 92.0233 31.0 96.959396 182.0 96.968697 791.0 98.954903 26.0 98.973 14.0 108.0196 39.0 110.984299 59.0 111.008202 15.0 112.984703 103.0 113.034698 24.0 115.002998 71.0 124.0065 920.0 127.0504 22.0 128.0345 90.0 129.1026 14.0 130.049896 37.0 131.081894 15.0 133.013901 14.0 135.030502 999.0 136.034393 51.0 138.979202 26.0 145.061203 13.0 146.045197 43.0 150.041397 24.0 151.025497 271.0 167.020004 51.0 237.088806 29.0 258.146515 47.0 259.0224 253.0 259.940491 62.0 260.026398 33.0 267.073486 777.0 268.075897 92.0 273.038513 38.0 283.067291 54.0 357.080688 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343494 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 116.0262 Da; putative annotation: N/A; putative formula: C8H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run285:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343494 SCANS=21955 71.013802 74.0 73.029404 26.0 85.029503 71.0 85.065903 43.0 87.045097 30.0 89.024399 67.0 101.024399 81.0 109.029602 20.0 113.024399 52.0 115.003899 18.0 115.0401 67.0 117.034698 39.0 119.035004 28.0 119.050301 85.0 131.071396 478.0 133.014297 30.0 133.029602 241.0 133.050705 213.0 134.037399 32.0 135.045197 572.0 145.029602 297.0 149.060806 58.0 161.024506 999.0 161.032196 22.0 161.036407 19.0 161.060898 60.0 163.0401 96.0 177.055801 167.0 179.035004 539.0 202.078796 186.0 202.095993 46.0 202.100693 27.0 205.050598 49.0 221.045593 115.0 235.061295 60.0 251.056198 161.0 265.071899 98.0 281.066803 297.0 295.103607 340.0 307.082794 22.0 323.077209 31.0 325.092987 59.0 341.088013 445.0 367.103912 37.0 379.103607 23.0 397.114288 125.0 411.187286 55.0 439.124695 52.0 457.107086 20.0 457.135406 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343495 PEPMASS=530.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 349.1524 Da; putative annotation: N/A; putative formula: C18H23NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A8:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343495 SCANS=21956 51.103199 281.0 58.333 297.0 59.013199 748.0 60.461102 302.0 61.205399 346.0 69.101997 363.0 71.013397 585.0 77.286201 336.0 89.0243 490.0 101.024002 464.0 102.623001 373.0 113.024902 456.0 153.016296 359.0 163.052994 404.0 179.071594 999.0 425.183807 557.0 493.838898 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343496 PEPMASS=346.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-Fluorophenyl)-1H-indole (delta mass: 136.0389 Da; putative annotation: N/A; putative formula: C5H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_pool_2:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343496 SCANS=21957 61.9874 45.0 71.012802 44.0 80.581902 11.0 92.157303 11.0 99.181503 10.0 101.023102 71.0 111.998703 11.0 112.984299 52.0 113.092903 11.0 116.062698 10.0 116.070503 999.0 117.073898 31.0 119.2789 11.0 158.081299 28.0 184.058105 73.0 188.091797 211.0 192.062897 29.0 196.058304 32.0 200.092194 12.0 210.057007 12.0 210.073898 491.0 210.096893 15.0 211.076599 17.0 222.0737 65.0 254.061905 14.0 270.094513 25.0 278.12381 15.0 280.760986 12.0 306.981293 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343497 PEPMASS=490.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 341.1837 Da; putative annotation: N/A; putative formula: C17H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C8:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343497 SCANS=21958 52.209999 259.0 52.964199 256.0 59.013302 429.0 71.013397 629.0 89.024399 999.0 95.795898 243.0 101.024696 456.0 112.283302 259.0 117.190102 240.0 131.035797 444.0 179.056793 489.0 191.056198 324.0 201.027893 272.0 208.027802 285.0 257.974792 308.0 407.337189 293.0 437.087494 295.0 454.952911 361.0 485.878296 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343498 PEPMASS=281.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 131.1558 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_12HRS_B_LIPID_107_NEG_19Apr16_Legolas_HSS-T3_A925:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343498 SCANS=21959 150.098907 280.0 165.341095 138.0 221.153397 225.0 237.174698 999.0 238.202606 191.0 239.179901 85.0 254.097595 369.0 263.286591 529.0 281.39209 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343499 PEPMASS=261.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343499 SCANS=21960 59.0131 136.0 67.3265 108.0 69.034203 163.0 69.7136 102.0 71.013298 156.0 73.028999 265.0 75.977303 113.0 77.523201 112.0 82.332397 100.0 84.362701 106.0 85.029198 154.0 90.377296 108.0 98.245102 128.0 101.024399 354.0 109.028999 124.0 123.009003 356.0 125.024101 218.0 141.019104 529.0 153.019806 168.0 169.014496 250.0 171.029907 999.0 183.0298 248.0 194.376694 133.0 201.040207 637.0 217.190094 118.0 244.750397 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343500 PEPMASS=215.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 40.0321 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343500 SCANS=21961 55.019901 152.0 57.034199 221.0 59.014301 180.0 73.029297 250.0 85.030502 999.0 87.008102 55.0 87.048698 164.0 99.010803 175.0 99.044197 350.0 111.007698 555.0 113.025597 436.0 115.044601 63.0 117.022903 63.0 125.025299 557.0 137.037399 137.0 215.045105 86.0 215.056396 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343501 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343501 SCANS=21962 52.391602 87.0 59.0131 163.0 61.477798 85.0 65.398598 80.0 69.033997 138.0 70.242401 78.0 71.013298 91.0 73.028999 176.0 74.330498 87.0 85.029099 384.0 87.0084 999.0 89.024002 129.0 89.1259 91.0 91.049301 82.0 93.431297 82.0 96.9692 100.0 97.029297 211.0 103.039902 174.0 113.024696 137.0 115.003601 107.0 123.138298 91.0 132.9263 93.0 138.074295 91.0 146.961105 219.0 157.014008 105.0 159.029999 211.0 173.045593 282.0 174.955994 305.0 175.024796 504.0 191.056 197.0 217.035706 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343502 PEPMASS=961.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 800.4569 Da; putative annotation: N/A; putative formula: C42H64N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343502 SCANS=21963 71.012901 356.0 74.597397 103.0 85.028503 162.0 89.0233 416.0 101.0233 535.0 113.023499 310.0 119.035004 164.0 130.508408 107.0 148.5802 119.0 161.045105 238.0 179.054901 171.0 247.694595 111.0 303.134888 243.0 303.174194 248.0 753.44342 999.0 915.504211 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343503 PEPMASS=834.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 575.6508 Da; putative annotation: N/A; putative formula: C39H81N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343503 SCANS=21964 58.1021 49.0 75.052696 47.0 78.958801 758.0 96.969498 127.0 100.878098 45.0 114.938797 49.0 152.995605 354.0 165.2659 53.0 168.043106 199.0 178.280899 129.0 184.177597 46.0 187.242294 50.0 194.465302 53.0 223.001602 184.0 239.949905 54.0 241.012299 799.0 242.015106 133.0 255.2332 999.0 256.236908 493.0 259.021606 64.0 279.233612 852.0 280.237091 615.0 391.227814 122.0 392.230591 76.0 423.767395 57.0 553.279602 57.0 554.286194 73.0 774.65509 58.0 834.527527 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343504 PEPMASS=299.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 114.0622 Da; putative annotation: N/A; putative formula: C5H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343504 SCANS=21965 88.0355 124.0 108.015503 39.0 114.061302 61.0 128.036301 43.0 130.087997 603.0 154.122101 71.0 157.130096 178.0 167.045105 999.0 175.078995 50.0 195.069504 79.0 197.126495 53.0 211.142197 179.0 214.108795 83.0 237.121796 58.0 281.116913 286.0 299.051392 66.0 299.151489 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343505 PEPMASS=507.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 254.1522 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:62:scan:3918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343505 SCANS=21966 98.025597 16.0 209.153793 999.0 253.144897 368.0 352.191406 41.0 408.218414 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343506 PEPMASS=510.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 331.0912 Da; putative annotation: N/A; putative formula: C14H21NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343506 SCANS=21967 54.907299 208.0 59.0126 999.0 59.757401 199.0 60.342701 177.0 71.012604 482.0 74.284103 191.0 77.271797 192.0 81.737503 223.0 89.023003 203.0 101.022797 295.0 154.049896 350.0 159.0289 240.0 192.065399 427.0 192.315201 228.0 195.3591 180.0 195.4655 188.0 330.081787 275.0 349.873596 204.0 423.133514 215.0 423.792389 210.0 434.128387 277.0 502.782898 221.0 510.14679 808.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343507 PEPMASS=341.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 190.0451 Da; putative annotation: N/A; putative formula: C3H6N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2lo_neg:scan:12228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343507 SCANS=21968 69.664101 199.0 71.012802 735.0 72.799797 193.0 89.023201 999.0 92.669098 187.0 101.0233 493.0 113.024002 267.0 119.033997 476.0 133.047302 245.0 195.220703 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343508 PEPMASS=1077.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 916.441 Da; putative annotation: N/A; putative formula: C66H61O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343508 SCANS=21969 71.012299 999.0 72.991699 459.0 75.007401 498.0 79.812202 386.0 85.027901 552.0 101.022697 736.0 101.319298 391.0 102.973701 383.0 113.022903 703.0 119.748596 365.0 121.616997 360.0 139.058899 401.0 143.033401 517.0 172.242294 389.0 234.574203 467.0 256.648987 456.0 260.387299 411.0 540.27887 418.0 585.954712 501.0 863.268921 474.0 931.291077 461.0 952.700684 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343509 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 444.1626 Da; putative annotation: N/A; putative formula: C33H20N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343509 SCANS=21970 69.033798 38.0 74.810898 30.0 81.034103 240.0 83.013603 79.0 93.034203 60.0 95.013397 41.0 95.050003 231.0 97.029503 93.0 99.045197 149.0 111.044998 39.0 119.050301 47.0 121.029297 39.0 123.044998 175.0 125.0243 480.0 135.0448 72.0 137.024796 139.0 138.0327 37.0 139.040207 57.0 149.024704 46.0 150.031693 42.0 150.335007 30.0 157.2556 31.0 164.048294 60.0 165.0186 43.0 166.027496 130.0 167.034897 705.0 177.092499 38.0 179.034607 62.0 179.071793 49.0 180.043106 49.0 188.048294 50.0 197.045807 61.0 201.091705 83.0 203.071198 122.0 242.095093 45.0 243.102295 166.0 245.081696 47.0 257.118286 177.0 285.1138 53.0 287.092712 233.0 299.093414 151.0 329.102692 960.0 341.102814 33.0 359.11319 269.0 491.155487 999.0 521.166016 447.0 533.16217 49.0 563.175598 38.0 593.193115 52.0 611.196716 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343510 PEPMASS=390.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Leu (delta mass: 113.0846 Da; putative annotation: 6-Aminocaproic acid; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343510 SCANS=21971 71.023903 24.0 82.065201 19.0 88.0392 15.0 130.086502 999.0 141.102295 12.0 146.060196 12.0 163.086899 11.0 167.082001 223.0 197.166199 27.0 199.181305 122.0 216.138794 14.0 225.160202 13.0 242.118301 11.0 243.170807 23.0 254.187195 62.0 259.145508 72.0 329.224091 44.0 346.250488 35.0 390.240906 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343511 PEPMASS=841.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 176.0455 Da; putative annotation: Methyl caffeate CollisionEnergy:205060; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343511 SCANS=21972 59.012501 164.0 60.704399 77.0 71.012299 372.0 85.027802 92.0 87.006897 88.0 88.533997 82.0 89.023102 487.0 90.246597 98.0 91.798599 343.0 96.065399 82.0 101.023003 359.0 102.253799 87.0 103.895103 82.0 112.111801 80.0 113.022797 362.0 119.0336 163.0 125.0233 142.0 133.027893 91.0 134.035904 149.0 135.044006 290.0 146.369003 78.0 160.015305 125.0 161.0233 999.0 161.044205 107.0 175.038696 412.0 179.033997 205.0 179.055695 128.0 193.0495 575.0 221.065598 185.0 538.39679 81.0 567.128601 83.0 596.729797 82.0 736.940918 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343512 PEPMASS=307.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 78.0722 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343512 SCANS=21973 59.0145 522.0 71.014297 666.0 79.959702 89.0 85.010803 214.0 85.027199 61.0 89.024002 532.0 99.083603 99.0 101.024498 33.0 113.025497 212.0 113.0383 194.0 115.0214 445.0 125.028297 185.0 136.051605 116.0 139.037201 78.0 143.001694 40.0 143.076904 159.0 156.994705 395.0 157.030807 748.0 157.046295 208.0 174.994293 197.0 175.041199 483.0 187.044693 431.0 217.051697 147.0 229.005005 201.0 247.065308 999.0 307.058685 523.0 307.085297 843.0 307.136993 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343513 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANDELATE (delta mass: 164.0674 Da; putative annotation: N/A; putative formula: C3H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343513 SCANS=21974 59.013699 156.0 59.023998 114.0 89.025398 70.0 97.008598 73.0 107.050301 841.0 151.041107 999.0 233.104797 169.0 255.235596 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343514 PEPMASS=409.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 68.0172 Da; putative annotation: N/A; putative formula: C4H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_11:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343514 SCANS=21975 59.012798 317.0 65.779503 105.0 69.650299 100.0 71.012802 294.0 72.992104 177.0 73.028503 185.0 81.033203 98.0 85.028503 277.0 87.007599 321.0 87.044098 104.0 97.028297 132.0 99.007599 187.0 99.044403 117.0 101.023003 199.0 103.167 109.0 109.028801 169.0 110.974899 134.0 111.008102 143.0 111.044296 172.0 112.039001 149.0 113.023201 288.0 124.040001 132.0 129.018906 125.0 137.059998 118.0 151.038498 116.0 152.034897 121.0 154.049805 102.0 171.080597 138.0 173.096405 132.0 175.075897 123.0 207.0513 139.0 215.1073 138.0 215.143997 126.0 225.648499 192.0 225.671204 97.0 241.123398 188.0 245.084503 108.0 289.11911 147.0 303.091095 104.0 303.131989 160.0 321.098907 208.0 321.138489 204.0 333.105103 102.0 347.11731 262.0 365.082397 203.0 365.129089 718.0 373.152496 148.0 391.113586 124.0 409.111511 999.0 409.161896 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343515 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 114.0256 Da; putative annotation: N/A; putative formula: C4H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343515 SCANS=21976 59.013699 110.0 69.034599 40.0 71.013901 159.0 72.993103 51.0 73.029602 98.0 78.959198 72.0 80.965103 91.0 83.013901 43.0 85.029602 176.0 86.024803 159.0 87.008904 256.0 89.024399 58.0 96.960197 141.0 96.969704 46.0 97.029503 47.0 98.024803 207.0 99.008797 52.0 99.045197 49.0 100.040398 46.0 101.024399 107.0 111.008698 61.0 111.045097 46.0 112.040497 52.0 113.024399 143.0 115.0401 39.0 124.040703 38.0 125.024498 57.0 128.0354 338.0 129.019608 101.0 129.055893 41.0 131.035004 44.0 143.035202 104.0 149.072205 244.0 150.056107 46.0 161.045593 68.0 167.082901 451.0 176.108093 52.0 193.062103 999.0 211.072601 385.0 216.075806 133.0 219.114197 84.0 243.098999 73.0 257.060211 126.0 263.103912 218.0 263.139587 47.0 275.071198 93.0 307.065002 93.0 307.096893 935.0 307.130493 69.0 307.139099 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343516 PEPMASS=424.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 275.1366 Da; putative annotation: N/A; putative formula: C12H21NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A4:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343516 SCANS=21977 50.956501 59.0 51.110401 60.0 53.2327 75.0 53.341801 82.0 55.967098 76.0 58.397202 72.0 59.013199 119.0 61.836601 66.0 65.590698 65.0 66.590401 74.0 68.842102 69.0 71.013298 165.0 94.893402 72.0 101.024597 158.0 113.024597 87.0 116.0411 77.0 118.7509 82.0 119.885902 75.0 125.097397 112.0 131.034805 435.0 147.497894 84.0 152.4702 81.0 161.046295 174.0 169.087097 179.0 170.4422 90.0 187.098007 157.0 188.101303 82.0 216.153397 83.0 220.109604 93.0 249.134598 999.0 344.011993 112.0 354.986298 91.0 381.179199 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343517 PEPMASS=527.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 378.1671 Da; putative annotation: N/A; putative formula: C14H27N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343517 SCANS=21978 51.292999 84.0 59.012901 332.0 68.855598 70.0 71.012604 566.0 73.028198 92.0 85.028397 304.0 87.007401 123.0 89.023399 321.0 101.023399 222.0 103.266197 73.0 113.0233 999.0 128.033798 356.0 131.034103 433.0 145.061401 128.0 149.045593 118.0 155.558502 78.0 173.045502 75.0 185.056107 87.0 191.054993 173.0 203.056793 113.0 224.103607 370.0 245.065903 120.0 261.388885 67.0 263.078491 282.0 395.119293 126.0 408.939911 82.0 449.184814 77.0 467.189087 335.0 497.202087 296.0 527.162476 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343518 PEPMASS=421.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 226.1184 Da; putative annotation: N/A; putative formula: C16H18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343518 SCANS=21979 101.022903 677.0 103.039803 475.0 113.026001 322.0 120.054703 330.0 155.096497 218.0 170.611404 387.0 195.065796 371.0 301.965912 443.0 307.832214 193.0 317.159698 338.0 329.852203 258.0 334.972198 322.0 335.171692 508.0 337.180603 330.0 359.176788 226.0 359.672791 226.0 360.417786 185.0 377.183685 999.0 377.446686 185.0 377.972107 177.0 378.189209 338.0 421.178589 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343519 PEPMASS=235.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343519 SCANS=21980 65.039597 129.0 67.018799 180.0 67.959198 56.0 76.079498 56.0 81.0345 273.0 85.0298 61.0 93.034599 831.0 95.013702 213.0 108.021896 99.0 109.029404 591.0 123.045303 999.0 125.024498 87.0 137.024094 168.0 138.032501 210.0 167.034805 385.0 182.547501 65.0 188.478699 61.0 189.0168 348.0 191.032593 425.0 198.906296 71.0 207.028503 95.0 235.023697 80.0 235.060303 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343520 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 192.0793 Da; putative annotation: N/A; putative formula: C12H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_071:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343520 SCANS=21981 57.033501 562.0 59.012699 999.0 69.033501 305.0 72.991898 904.0 73.028198 334.0 75.007797 262.0 83.048897 261.0 85.028198 352.0 87.007301 633.0 95.048401 269.0 96.0439 211.0 97.027901 397.0 97.064102 273.0 99.007401 385.0 99.0439 301.0 101.0233 505.0 107.048302 273.0 109.063904 388.0 110.022598 252.0 111.043297 390.0 112.038498 264.0 113.021698 389.0 113.058197 210.0 121.064499 436.0 123.0439 310.0 125.059799 319.0 133.064102 246.0 135.0784 396.0 138.055496 216.0 139.039505 198.0 139.074402 241.0 145.012299 484.0 147.0793 234.0 149.058197 349.0 149.094696 389.0 151.075607 415.0 161.093994 270.0 163.075806 305.0 165.054703 243.0 173.327393 201.0 175.074097 393.0 175.110703 941.0 177.090607 330.0 189.091705 354.0 191.068802 282.0 192.199997 211.0 193.122894 335.0 201.089798 485.0 219.101501 509.0 263.088989 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343521 PEPMASS=409.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 207.1721 Da; putative annotation: N/A; putative formula: C12H21N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_08_Algae_11:scan:4191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343521 SCANS=21982 59.013699 205.0 73.377296 80.0 85.935501 88.0 91.040001 139.0 98.598503 101.0 105.037697 84.0 132.135498 82.0 140.6306 83.0 147.168793 75.0 150.247803 82.0 156.162399 81.0 169.952805 82.0 170.949402 89.0 173.470795 154.0 183.101898 94.0 202.078796 999.0 221.131104 93.0 267.583008 81.0 270.657715 93.0 271.206512 120.0 315.196686 94.0 317.211609 121.0 319.217804 264.0 336.225586 153.0 337.228912 565.0 346.144592 92.0 365.231903 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343522 PEPMASS=508.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 167.0574 Da; putative annotation: N/A; putative formula: C8H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_G1-G12_NEG:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343522 SCANS=21983 59.901402 33.0 83.013702 107.0 85.029404 53.0 87.008797 51.0 89.024399 212.0 92.715103 29.0 93.162003 31.0 96.969597 42.0 97.028999 622.0 101.023903 960.0 113.023804 412.0 113.195702 30.0 115.039597 82.0 119.035202 169.0 125.024498 112.0 131.034805 67.0 143.035095 121.0 148.132996 33.0 161.0448 315.0 166.050201 934.0 167.054306 36.0 170.218094 34.0 171.946793 158.0 173.522202 191.0 179.056198 74.0 205.705002 34.0 221.065994 999.0 222.070908 59.0 225.957794 56.0 249.936401 31.0 274.986389 119.0 277.003296 43.0 292.997711 56.0 310.608002 33.0 314.933502 38.0 320.992706 51.0 333.998108 481.0 335.006195 121.0 378.984894 33.0 394.021301 107.0 396.038513 190.0 397.03891 36.0 411.500214 35.0 440.026611 44.0 445.821594 39.0 447.07489 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343523 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 97.9726 Da; putative annotation: N/A; putative formula: C4H3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_c_Ac10_2_TP6i:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343523 SCANS=21984 67.029999 25.0 76.161201 11.0 78.959 64.0 83.769699 11.0 92.667099 11.0 95.0252 11.0 96.969498 96.0 97.040497 14.0 112.087799 22.0 125.035301 82.0 131.082397 82.0 142.061798 266.0 156.078796 15.0 196.1091 11.0 211.1203 18.0 239.114807 286.0 240.241592 11.0 257.125397 999.0 305.975494 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343524 PEPMASS=465.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 302.2615 Da; putative annotation: N/A; putative formula: C21H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-01:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343524 SCANS=21985 57.033901 122.0 59.013302 244.0 69.034203 43.0 71.013496 200.0 71.049797 72.0 73.029099 98.0 81.034103 45.0 83.050102 123.0 87.044998 53.0 89.0243 265.0 91.912201 70.0 95.050102 58.0 96.960098 157.0 97.029503 100.0 97.065804 95.0 99.045197 44.0 101.060898 63.0 107.0504 174.0 109.066299 44.0 112.985802 67.0 115.0401 181.0 125.060997 41.0 129.092194 97.0 136.040497 41.0 138.056198 55.0 144.042999 65.0 145.050797 223.0 149.133698 61.0 165.128998 42.0 171.102798 69.0 193.159897 71.0 199.109299 203.0 209.129593 43.0 245.191696 97.0 251.140503 207.0 255.161407 49.0 263.140686 127.0 264.144714 43.0 277.217804 70.0 308.139099 47.0 313.239288 77.0 401.281494 202.0 402.285095 83.0 403.285004 75.0 405.301788 43.0 421.296814 243.0 423.31189 155.0 465.286407 277.0 465.322601 999.0 465.355713 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343525 PEPMASS=199.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343525 SCANS=21986 71.012199 34.0 72.991501 106.0 74.121902 26.0 75.948898 29.0 78.957603 80.0 81.033096 125.0 83.012299 77.0 83.048599 105.0 85.027901 53.0 93.032997 189.0 95.012398 45.0 97.028198 95.0 99.007103 52.0 108.020401 119.0 109.028099 530.0 111.007401 111.0 111.0438 100.0 113.023003 64.0 125.023102 322.0 127.002403 151.0 127.038498 85.0 137.023102 999.0 151.002899 91.0 153.018097 316.0 155.033493 236.0 163.002396 48.0 169.013397 69.0 180.9776 61.0 181.013306 700.0 198.989395 34.0 199.024094 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343526 PEPMASS=1439.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 1246.4286 Da; putative annotation: N/A; putative formula: C82H66N6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343526 SCANS=21987 59.590199 61.0 71.014198 166.0 73.0299 156.0 75.599098 57.0 76.163803 54.0 85.030098 141.0 87.009201 238.0 97.030098 92.0 101.025002 159.0 103.040398 79.0 113.024696 515.0 118.779602 64.0 131.035706 100.0 161.045197 83.0 162.034607 57.0 173.046402 181.0 175.025497 486.0 337.077209 64.0 378.910492 54.0 464.161713 55.0 468.730011 53.0 557.175171 229.0 641.189819 66.0 659.203796 85.0 719.228882 999.0 748.210876 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343527 PEPMASS=413.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 204.009 Da; putative annotation: N/A; putative formula: C9H5N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343527 SCANS=21988 54.3437 12.0 54.824402 14.0 55.0182 18.0 57.033798 16.0 57.2365 14.0 58.005299 41.0 59.013199 170.0 68.9077 14.0 69.033798 20.0 71.013397 261.0 72.992401 32.0 73.029099 23.0 77.6875 14.0 81.034401 22.0 83.013702 26.0 85.029099 87.0 87.008499 36.0 87.026703 16.0 89.0243 115.0 92.0672 29.0 95.013702 29.0 97.029404 30.0 97.561501 16.0 99.045197 21.0 101.024498 110.0 108.716103 15.0 113.024498 132.0 119.034698 62.0 125.024399 65.0 125.300301 18.0 131.016998 48.0 203.002106 245.0 299.287598 18.0 305.266998 17.0 394.4776 18.0 413.217987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343528 PEPMASS=355.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 190.0653 Da; putative annotation: N/A; putative formula: C10H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:34 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343528 SCANS=21989 55.018101 36.0 57.0341 24.0 59.013302 75.0 61.009602 47.0 69.033997 13.0 71.013199 117.0 72.992699 84.0 73.028702 85.0 75.008499 149.0 83.013496 16.0 85.009499 16.0 85.028999 146.0 87.008499 29.0 89.0243 25.0 95.013397 15.0 97.029404 17.0 99.0084 27.0 101.024498 53.0 113.024696 137.0 115.0214 28.0 129.020096 94.0 131.035202 80.0 147.030807 28.0 157.013901 23.0 165.040695 408.0 171.047699 23.0 175.024307 56.0 181.072205 18.0 189.057404 122.0 193.034698 51.0 207.068497 166.0 265.074799 19.0 354.110413 16.0 355.104797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343529 PEPMASS=313.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 95.0379 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:43_b1t4_wt:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343529 SCANS=21990 51.1534 21.0 54.226002 20.0 69.033501 41.0 70.6987 27.0 70.703796 21.0 79.460701 22.0 89.737198 27.0 96.044601 427.0 98.060204 31.0 98.235901 24.0 111.667297 22.0 112.039398 94.0 116.070602 46.0 130.086502 50.0 157.052505 61.0 171.068497 57.0 172.076202 999.0 186.055603 62.0 196.096695 26.0 200.071503 358.0 241.098206 101.0 304.654388 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343530 PEPMASS=657.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 464.2435 Da; putative annotation: N/A; putative formula: C27H28N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343530 SCANS=21991 51.4161 26.0 53.0257 55.0 53.561001 31.0 59.0135 114.0 69.302299 31.0 70.192497 40.0 71.013702 181.0 73.029999 43.0 73.033897 46.0 81.051003 34.0 85.029297 129.0 87.008698 222.0 89.0242 100.0 101.0242 56.0 103.0401 38.0 113.0243 597.0 115.003799 52.0 119.035004 56.0 131.035004 50.0 131.468002 34.0 158.9599 44.0 175.024399 280.0 199.384903 37.0 203.589096 34.0 211.134995 62.0 223.521393 37.0 244.927704 43.0 247.7267 38.0 269.149994 176.0 301.182098 66.0 386.172607 48.0 387.169708 145.0 433.222809 854.0 477.212585 991.0 656.639587 49.0 657.276184 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343531 PEPMASS=525.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 348.2304 Da; putative annotation: N/A; putative formula: C21H32O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343531 SCANS=21992 57.033298 149.0 59.012901 305.0 68.9944 70.0 69.033401 129.0 71.012802 231.0 71.049202 91.0 72.991798 191.0 73.028297 160.0 75.007698 91.0 81.0336 95.0 83.049004 98.0 85.028503 252.0 87.002098 73.0 87.007698 999.0 87.0438 115.0 89.023201 84.0 95.012703 93.0 95.049004 192.0 97.028198 151.0 97.0644 121.0 99.007698 539.0 99.0439 288.0 101.023499 68.0 109.064499 86.0 111.007797 79.0 112.984299 172.0 113.023201 218.0 113.059097 91.0 115.038498 76.0 117.018204 187.0 125.059402 121.0 125.096001 90.0 127.075203 79.0 129.018402 66.0 141.0186 367.0 153.018204 96.0 159.029495 81.0 163.112106 112.0 195.063095 360.0 217.513504 319.0 285.221802 230.0 286.225189 83.0 317.212189 175.0 329.21109 616.0 330.21579 145.0 347.222687 367.0 348.227509 105.0 365.234406 92.0 367.251404 250.0 525.312683 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343532 PEPMASS=403.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 238.2296 Da; putative annotation: N/A; putative formula: C16H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:16557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343532 SCANS=21993 57.034302 25.0 59.013802 48.0 61.988201 15.0 70.6101 19.0 70.613899 11.0 71.013901 65.0 72.992897 30.0 75.004601 13.0 75.008698 215.0 85.029404 42.0 87.008301 14.0 89.024399 18.0 99.008598 23.0 101.0243 20.0 129.019104 66.0 147.029694 201.0 148.033493 12.0 165.040298 15.0 255.232803 999.0 256.236115 148.0 257.238586 11.0 403.220093 18.0 403.270905 324.0 403.324585 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343533 PEPMASS=375.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343533 SCANS=21994 55.017899 134.0 57.0336 231.0 59.012901 689.0 69.033699 166.0 71.012901 301.0 72.991997 534.0 73.028503 627.0 75.007599 658.0 81.033401 182.0 82.028801 201.0 83.049103 244.0 85.028503 461.0 87.007698 534.0 87.044296 266.0 89.023804 141.0 97.028503 304.0 99.008003 179.0 99.044197 248.0 101.023598 328.0 109.028198 156.0 109.065002 292.0 110.011497 144.0 111.0439 218.0 113.023399 226.0 115.039101 284.0 123.044197 249.0 123.080399 148.0 125.023399 131.0 125.0597 298.0 127.038498 191.0 127.0756 214.0 135.044907 162.0 135.080597 148.0 137.059906 169.0 139.075897 158.0 141.055496 163.0 149.059906 162.0 149.097198 137.0 151.075195 151.0 153.054794 204.0 161.059998 154.0 167.070908 217.0 181.085205 133.0 225.783295 218.0 299.103607 159.0 331.120789 172.0 339.107697 182.0 339.149689 162.0 375.11911 563.0 375.172211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343534 PEPMASS=781.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 603.1234 Da; putative annotation: N/A; putative formula: C28H29NO10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343534 SCANS=21995 77.137901 121.0 91.222 123.0 108.671402 131.0 119.017799 125.0 125.497498 116.0 134.061401 235.0 135.013306 136.0 146.8871 137.0 149.294998 131.0 178.0504 999.0 379.094788 206.0 627.8573 164.0 676.22583 141.0 696.052124 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343535 PEPMASS=148.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D103_NEG:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343535 SCANS=21996 56.570499 169.0 61.716202 196.0 70.029099 372.0 74.270897 211.0 76.976303 182.0 86.190399 244.0 103.0924 217.0 105.588402 200.0 106.010696 220.0 112.051003 999.0 120.066101 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343536 PEPMASS=335.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 142.0095 Da; putative annotation: N/A; putative formula: C6H8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343536 SCANS=21997 50.835098 241.0 50.931 233.0 53.810501 252.0 59.012501 797.0 69.222504 288.0 72.991798 715.0 75.507103 259.0 85.028297 602.0 86.989799 274.0 87.007599 454.0 89.023201 499.0 95.572601 265.0 103.021004 455.0 113.0233 727.0 123.007401 944.0 131.015793 587.0 137.023102 538.0 159.011093 999.0 222.295502 388.0 236.708405 302.0 255.085999 366.0 267.515991 317.0 314.660187 342.0 335.045685 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343537 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343537 SCANS=21998 50.663399 97.0 50.9827 94.0 52.976601 98.0 59.012402 427.0 63.961102 139.0 69.033401 228.0 71.012497 121.0 73.028 155.0 74.9897 999.0 80.963799 102.0 81.033203 147.0 82.405197 100.0 83.048798 242.0 85.028198 173.0 87.0075 110.0 89.978699 101.0 95.048798 124.0 97.028 108.0 97.064697 121.0 99.0438 116.0 101.022499 113.0 107.9739 89.0 109.0644 186.0 111.007401 249.0 111.080002 161.0 136.990204 729.0 151.075897 114.0 153.053894 218.0 155.070007 162.0 169.049194 109.0 177.276398 122.0 199.060196 157.0 201.039505 168.0 203.034897 164.0 246.166306 108.0 247.116898 111.0 291.107391 799.0 291.142303 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343538 PEPMASS=222.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343538 SCANS=21999 59.013802 279.0 62.965 157.0 73.011703 113.0 78.992699 88.0 91.021599 252.0 93.013 128.0 94.0327 64.0 134.033905 306.0 135.012695 999.0 136.054199 540.0 178.060501 265.0 180.044403 89.0 222.054703 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343539 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A5:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343539 SCANS=22000 51.5504 116.0 52.1922 95.0 59.013199 920.0 61.0797 117.0 64.806099 121.0 67.1007 134.0 83.013199 131.0 83.049797 198.0 85.029198 210.0 87.008499 268.0 97.029701 147.0 99.008698 240.0 101.0242 132.0 102.056396 127.0 109.682503 118.0 113.061501 112.0 125.023903 156.0 132.227798 127.0 137.096893 198.0 157.086807 230.0 167.108398 298.0 181.087601 157.0 185.118896 476.0 197.119003 317.0 201.114304 130.0 203.382599 125.0 211.098099 253.0 226.207001 140.0 229.108093 319.0 285.078186 184.0 303.145905 999.0 303.181396 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343540 PEPMASS=881.519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 622.4965 Da; putative annotation: N/A; putative formula: C41H66O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_66_06:scan:6266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343540 SCANS=22001 78.923897 21.0 78.957397 523.0 79.572601 19.0 92.864403 27.0 92.926498 165.0 96.968201 145.0 113.491898 19.0 133.561203 24.0 151.106094 22.0 152.994995 730.0 222.714096 22.0 223.001007 268.0 241.011795 999.0 257.227386 151.0 259.022888 100.0 277.216705 993.0 281.248108 825.0 297.037903 101.0 301.216705 320.0 305.247986 714.0 327.5802 24.0 386.356415 26.0 410.440887 21.0 417.240601 41.0 500.409302 25.0 503.2388 26.0 521.066223 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343541 PEPMASS=207.837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.7916 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A45M_NEG_MS2_rep3:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343541 SCANS=22002 57.034199 70.0 59.013699 204.0 61.988201 141.0 71.013901 348.0 72.993202 125.0 73.029602 208.0 73.139099 73.0 75.008797 254.0 79.957397 110.0 80.965302 444.0 83.013901 63.0 85.029602 457.0 87.008797 143.0 89.024498 70.0 93.034698 98.0 95.013901 73.0 96.960197 186.0 101.024498 139.0 103.004204 76.0 103.920403 75.0 111.008698 62.0 113.024597 344.0 118.993202 205.0 120.045601 194.0 120.082298 88.0 121.029701 266.0 127.040298 125.0 127.870598 62.0 129.019806 67.0 131.035202 114.0 137.024902 280.0 143.035294 73.0 161.045898 259.0 162.983093 442.0 163.026505 181.0 163.040298 144.0 163.052094 58.0 163.986801 163.0 164.035202 227.0 164.071594 263.0 165.020004 149.0 189.041702 71.0 206.973206 80.0 206.996994 167.0 207.031204 218.0 207.051697 999.0 207.088898 106.0 207.976105 69.0 208.027893 306.0 208.055206 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343542 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 76.0156 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343542 SCANS=22003 71.012398 356.0 72.991501 256.0 73.028 256.0 75.007202 366.0 80.9636 83.0 83.403198 69.0 85.028 280.0 87.007202 347.0 89.023003 104.0 97.028099 123.0 97.1091 68.0 99.0075 144.0 100.064697 74.0 101.023003 219.0 103.002296 265.0 113.0233 119.0 116.949501 88.0 125.023201 161.0 126.480103 71.0 127.039497 80.0 127.257301 85.0 129.017899 134.0 133.013504 105.0 148.647293 74.0 150.143707 73.0 180.649597 111.0 189.261703 74.0 237.060699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343543 PEPMASS=662.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 469.3778 Da; putative annotation: N/A; putative formula: C28H55NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343543 SCANS=22004 59.012798 138.0 71.012703 308.0 72.991798 95.0 75.007797 108.0 79.682098 69.0 80.285896 79.0 85.028297 310.0 87.007797 158.0 89.022697 75.0 99.007797 128.0 113.023499 378.0 171.102493 81.0 218.140701 199.0 218.167099 484.0 303.155792 143.0 409.618195 72.0 468.368408 217.0 486.378815 268.0 607.269897 86.0 662.413025 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343544 PEPMASS=884.742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 625.7191 Da; putative annotation: N/A; putative formula: C24H2O-1S11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343544 SCANS=22005 59.013599 19.0 78.958702 398.0 96.969398 88.0 152.982498 16.0 152.995605 300.0 205.196899 19.0 223.001495 159.0 241.0121 698.0 255.233505 15.0 256.236115 10.0 259.022491 77.0 259.243713 61.0 265.148987 22.0 279.232208 11.0 281.249115 48.0 282.252991 30.0 283.264587 999.0 283.302002 13.0 297.03891 66.0 303.23349 646.0 304.236511 22.0 315.049408 49.0 337.313293 13.0 419.257904 144.0 437.264191 12.0 439.226013 13.0 581.311584 78.0 599.323914 28.0 601.282715 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343545 PEPMASS=677.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 514.3499 Da; putative annotation: N/A; putative formula: C33H46N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343545 SCANS=22006 53.2519 29.0 55.018101 16.0 56.366699 14.0 57.033901 38.0 58.005199 14.0 59.013302 468.0 69.034103 50.0 71.013397 210.0 72.992599 38.0 73.028999 273.0 75.008102 11.0 81.034203 29.0 83.013199 16.0 83.050003 20.0 85.029198 211.0 86.000603 109.0 87.008499 271.0 87.044899 90.0 89.0242 84.0 97.028999 12.0 99.008301 14.0 99.044899 22.0 101.0243 106.0 103.040001 106.0 109.029602 22.0 113.024399 39.0 115.040001 182.0 119.035004 45.0 127.0401 85.0 131.034897 250.0 143.034897 311.0 145.050705 145.0 163.061203 391.0 169.123306 999.0 187.133804 31.0 197.154602 540.0 205.071594 504.0 215.1651 43.0 247.082001 92.0 291.108795 12.0 367.285889 30.0 479.249298 598.0 507.280396 300.0 677.411621 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343546 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 74.0368 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_27b_NEG:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343546 SCANS=22007 57.033699 106.0 59.012798 228.0 69.0336 98.0 71.012901 218.0 72.3853 66.0 73.028397 213.0 75.007797 154.0 78.958298 86.0 79.9562 87.0 80.915497 99.0 80.963997 175.0 81.296799 67.0 83.0131 78.0 83.049599 72.0 85.028603 287.0 87.007698 999.0 93.331703 75.0 95.049004 84.0 96.804703 71.0 96.959099 741.0 97.028397 111.0 99.007896 98.0 101.023598 419.0 105.0186 82.0 109.0289 103.0 111.007599 125.0 111.044296 75.0 113.0233 105.0 126.904999 120.0 129.017899 344.0 137.023605 93.0 138.936295 198.0 145.013794 172.0 148.864105 91.0 184.858002 89.0 195.417603 85.0 205.071106 102.0 218.894806 274.0 221.049698 130.0 221.072403 301.0 221.094803 107.0 221.117004 113.0 236.905197 184.0 265.093597 689.0 265.144287 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343547 PEPMASS=369.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 149.0524 Da; putative annotation: N/A; putative formula: C5H13NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C6:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343547 SCANS=22008 58.029701 11.0 59.013699 314.0 71.014 59.0 73.040901 10.0 78.959198 79.0 79.957497 17.0 80.965401 77.0 83.014099 33.0 89.024597 155.0 92.928101 71.0 94.925201 42.0 96.960098 19.0 96.969704 62.0 100.040497 272.0 101.024597 247.0 102.056702 13.0 112.937103 11.0 113.036102 15.0 119.035103 253.0 122.024902 17.0 124.007698 45.0 131.083298 13.0 142.050507 11.0 145.099106 15.0 148.044098 999.0 151.026001 14.0 164.945099 17.0 175.011597 14.0 185.023102 11.0 369.053497 10.0 369.128113 81.0 369.229004 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343548 PEPMASS=361.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 167.9768 Da; putative annotation: N/A; putative formula: N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343548 SCANS=22009 56.939098 47.0 59.013599 225.0 59.895599 48.0 67.814301 53.0 70.445198 114.0 71.013901 123.0 73.029404 81.0 76.383102 50.0 80.965202 94.0 83.177597 49.0 86.994003 60.0 89.024597 83.0 96.959999 65.0 102.9888 231.0 120.9758 53.0 124.007599 51.0 129.004501 87.0 144.802002 58.0 156.999405 225.0 175.011398 85.0 180.985001 60.0 181.070496 68.0 183.951004 61.0 184.979797 258.0 203.0056 105.0 212.973694 488.0 240.969299 999.0 241.006104 97.0 242.987305 53.0 247.033401 79.0 259.014313 110.0 263.602509 48.0 269.000488 223.0 270.977692 84.0 287.390991 53.0 349.475403 54.0 361.046509 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343549 PEPMASS=555.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 228.0653 Da; putative annotation: N/A; putative formula: C11H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.HWS3_neg:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343549 SCANS=22010 89.023598 40.0 101.024101 12.0 113.024902 13.0 119.035004 51.0 143.035507 11.0 161.045898 42.0 165.055298 19.0 167.070908 29.0 177.039307 11.0 179.056 217.0 180.059097 11.0 256.112305 22.0 267.065887 14.0 283.097504 12.0 284.105499 55.0 285.106812 11.0 295.098114 32.0 296.105499 107.0 297.1091 43.0 298.11261 11.0 311.09201 42.0 312.100006 527.0 313.10379 119.0 314.116089 34.0 315.12381 17.0 327.123993 999.0 328.127106 247.0 329.138885 106.0 330.141296 14.0 377.160889 404.0 378.165192 97.0 379.167297 11.0 477.176697 36.0 478.178101 11.0 507.187195 34.0 508.18811 14.0 509.201508 28.0 510.207001 11.0 555.208679 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343550 PEPMASS=213.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybiphenyl (delta mass: 44.1204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_36HRS_C_LIPID_027_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343550 SCANS=22011 111.141098 204.0 153.686203 268.0 169.057907 999.0 186.173492 144.0 195.128006 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343551 PEPMASS=485.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:6610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343551 SCANS=22012 59.014198 250.0 61.985199 250.0 71.008598 500.0 73.024101 500.0 87.006699 250.0 89.0214 999.0 97.022301 214.0 101.021896 749.0 113.0252 250.0 115.037697 214.0 119.033203 250.0 121.941101 214.0 126.897797 214.0 129.013794 214.0 141.013504 500.0 143.035095 500.0 157.065506 214.0 161.044601 749.0 174.981201 214.0 178.542496 214.0 179.057404 999.0 179.742599 214.0 180.453705 214.0 182.982895 214.0 191.056595 214.0 193.006104 214.0 200.946899 214.0 205.621704 214.0 213.070007 214.0 221.076904 749.0 222.930099 214.0 242.955597 214.0 248.977203 250.0 263.082611 250.0 305.019501 250.0 311.159393 500.0 359.037689 250.0 381.994507 214.0 384.851013 250.0 401.979797 214.0 403.181 214.0 405.175812 250.0 406.880615 250.0 413.098511 214.0 422.861786 250.0 424.867004 214.0 425.069794 214.0 466.843506 250.0 485.058289 250.0 485.213104 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343552 PEPMASS=333.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 154.1 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_D_Geodermatophilaceae_bacterium_URHA0031______Run178:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343552 SCANS=22013 59.012501 196.0 63.8596 80.0 71.012398 999.0 73.028397 109.0 85.028297 150.0 89.023201 137.0 97.827202 92.0 99.007202 143.0 101.022903 650.0 113.023201 424.0 119.034203 96.0 142.758301 83.0 161.044693 92.0 170.8629 102.0 171.101898 406.0 234.274796 102.0 268.734589 94.0 273.148193 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343553 PEPMASS=697.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 520.3047 Da; putative annotation: N/A; putative formula: C30H40N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343553 SCANS=22014 57.033699 251.0 59.012901 305.0 68.994301 98.0 69.0336 116.0 71.012703 398.0 71.049301 114.0 72.991997 352.0 73.028603 270.0 75.007797 138.0 83.0494 109.0 85.028503 700.0 87.007896 361.0 87.044296 244.0 95.012802 132.0 97.028702 270.0 99.007797 854.0 99.044098 342.0 101.0233 89.0 109.028397 94.0 111.044098 107.0 112.984901 282.0 113.023399 544.0 119.049599 146.0 123.0438 107.0 137.096497 113.0 139.075394 138.0 141.0186 999.0 149.059006 90.0 149.096603 173.0 155.839706 90.0 159.0298 171.0 163.039307 201.0 163.076294 97.0 165.055099 112.0 165.091003 132.0 217.121994 94.0 241.121307 90.0 245.155701 88.0 303.294495 129.0 329.177307 95.0 347.18689 143.0 349.202911 164.0 457.293396 100.0 475.308105 238.0 519.297119 249.0 520.30127 106.0 521.312317 195.0 661.322815 199.0 662.323181 90.0 697.388306 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343554 PEPMASS=391.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_056:scan:3621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343554 SCANS=22015 57.033501 744.0 59.012798 999.0 63.770199 199.0 71.012901 205.0 72.992401 340.0 73.028603 502.0 83.049103 359.0 87.007004 800.0 97.027603 324.0 97.065002 447.0 99.044098 342.0 109.064102 272.0 111.043404 324.0 115.367203 215.0 121.066498 250.0 137.096603 275.0 149.094696 220.0 151.109894 213.0 169.046906 280.0 189.127594 255.0 215.141998 317.0 231.138504 231.0 241.156403 246.0 259.164795 250.0 285.186707 220.0 347.190887 339.0 391.185089 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343555 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 156.0946 Da; putative annotation: N/A; putative formula: C12H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343555 SCANS=22016 50.713299 180.0 57.0336 592.0 59.012699 999.0 65.636101 211.0 69.033897 184.0 70.3172 183.0 71.012398 234.0 71.048302 201.0 72.992302 301.0 73.028702 336.0 83.049004 203.0 85.028397 406.0 87.008301 434.0 87.044296 245.0 96.959 273.0 97.028603 198.0 97.064903 277.0 99.007004 223.0 99.044197 357.0 109.064003 355.0 111.0448 331.0 121.064796 287.0 123.045097 193.0 125.059898 262.0 127.039101 196.0 135.0793 234.0 136.227798 155.0 137.059906 191.0 149.095795 213.0 163.074799 286.0 173.099304 201.0 177.087906 186.0 187.111404 301.0 201.126007 309.0 243.135605 356.0 349.136414 243.0 393.145386 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343556 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C9H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343556 SCANS=22017 59.012501 842.0 71.012604 440.0 72.636101 186.0 72.9916 226.0 75.007301 206.0 84.046501 166.0 85.028 939.0 86.825699 181.0 87.007103 220.0 89.838699 199.0 99.007401 326.0 109.028801 435.0 113.023003 862.0 135.0439 999.0 145.935898 216.0 161.208603 232.0 173.826294 223.0 203.070007 355.0 204.415405 220.0 223.151505 253.0 247.097595 457.0 260.547394 203.0 423.126892 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343557 PEPMASS=275.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 66.0104 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343557 SCANS=22018 55.017399 204.0 59.012501 999.0 69.033096 225.0 70.459602 259.0 70.462997 260.0 71.012398 197.0 73.028198 196.0 77.2201 153.0 83.012299 436.0 83.049103 191.0 91.501297 157.0 95.538696 188.0 97.028603 176.0 109.063499 171.0 111.007301 622.0 114.852997 160.0 122.634003 160.0 125.059303 249.0 137.058899 417.0 155.033707 211.0 155.069901 579.0 199.059799 344.0 275.076111 735.0 275.117615 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343558 PEPMASS=319.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Tyr (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:16_20230602133230:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343558 SCANS=22019 50.669399 33.0 84.044601 43.0 107.049202 75.0 112.178001 34.0 113.071098 444.0 113.079201 34.0 119.049301 91.0 120.540001 27.0 121.3843 30.0 155.082397 62.0 161.060196 35.0 162.055496 112.0 163.039703 109.0 169.0979 267.0 171.076904 34.0 175.233994 35.0 180.066193 131.0 213.087601 56.0 233.129395 999.0 260.415802 34.0 275.141113 98.0 277.119507 273.0 288.153412 30.0 319.129913 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343559 PEPMASS=278.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:27:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343559 SCANS=22020 60.6912 16.0 66.046501 18.0 86.023903 88.0 88.567001 15.0 114.055 17.0 117.033501 20.0 129.160095 17.0 146.081894 42.0 147.084595 44.0 159.734894 16.0 160.076004 38.0 161.060501 72.0 186.055893 107.0 190.087097 373.0 190.159698 53.0 193.893097 27.0 204.066498 999.0 221.888901 86.0 234.076202 85.0 234.148697 33.0 275.306488 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343560 PEPMASS=413.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 234.1724 Da; putative annotation: N/A; putative formula: C14H22N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343560 SCANS=22021 59.0173 41.0 71.016998 78.0 73.032402 21.0 83.015404 11.0 85.031799 35.0 89.026497 72.0 99.009903 11.0 101.026001 194.0 113.026001 84.0 119.035301 61.0 125.026901 23.0 131.036194 15.0 143.035507 45.0 159.030807 65.0 161.046097 479.0 162.048996 11.0 179.056396 71.0 203.059998 11.0 221.067902 29.0 233.066696 10.0 245.067596 39.0 250.321594 10.0 251.114197 999.0 252.116394 45.0 263.078186 50.0 323.097809 19.0 413.169189 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343561 PEPMASS=556.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 395.1825 Da; putative annotation: N/A; putative formula: C15H30N3O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343561 SCANS=22022 59.016701 217.0 59.024399 21.0 71.024498 23.0 101.027901 54.0 101.049797 27.0 113.0186 172.0 143.033905 129.0 161.045395 768.0 218.106506 199.0 251.111496 999.0 251.123199 128.0 293.123993 184.0 311.078308 522.0 311.092804 213.0 311.113007 47.0 312.080688 523.0 312.09729 95.0 313.090698 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343562 PEPMASS=204.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 71.9851 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343562 SCANS=22023 118.032303 259.0 131.036606 999.0 132.041397 182.0 132.0495 365.0 134.067398 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343563 PEPMASS=275.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 100.0527 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ158_neg_1:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343563 SCANS=22024 51.750801 118.0 53.8731 117.0 57.033501 251.0 59.012699 407.0 66.7826 135.0 71.012901 215.0 72.991997 326.0 73.028603 200.0 75.007896 214.0 78.458099 135.0 80.964302 174.0 83.049301 218.0 85.028397 265.0 87.007896 197.0 87.0438 175.0 97.065102 133.0 99.0439 234.0 101.059601 182.0 109.064796 231.0 111.0439 236.0 111.080498 256.0 113.023201 197.0 113.059502 171.0 123.080902 180.0 125.096199 340.0 127.075897 206.0 139.038895 228.0 141.055695 140.0 145.050598 149.0 151.075699 401.0 153.055405 201.0 169.086502 810.0 171.065598 134.0 181.831299 136.0 185.081299 135.0 187.051697 217.0 188.105499 160.0 195.065308 237.0 213.076797 641.0 214.090302 162.0 216.005798 217.0 225.076996 305.0 225.099197 188.0 231.114395 133.0 251.467407 140.0 257.065399 999.0 275.025299 134.0 275.076599 867.0 275.109009 671.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343564 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 128.0473 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343564 SCANS=22025 59.012901 294.0 64.0205 169.0 71.012901 332.0 72.992104 271.0 73.028503 174.0 73.806099 159.0 75.007698 999.0 81.033203 239.0 83.049103 204.0 87.007797 823.0 95.049103 190.0 101.023598 429.0 127.038902 249.0 129.018204 282.0 145.050598 228.0 160.841202 178.0 178.0867 228.0 202.276794 165.0 205.808304 207.0 225.7444 291.0 225.765503 271.0 231.107895 180.0 249.122803 328.0 261.059692 186.0 293.116211 861.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343565 PEPMASS=629.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 480.2236 Da; putative annotation: N/A; putative formula: C31H32N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343565 SCANS=22026 71.012398 601.0 72.991501 72.0 73.028099 61.0 77.229401 66.0 83.012299 78.0 85.028099 437.0 87.007202 81.0 89.022797 444.0 91.9422 67.0 97.027901 66.0 99.007004 75.0 101.022903 599.0 101.261101 54.0 113.023201 566.0 125.022903 126.0 131.033707 208.0 138.989502 60.0 143.033493 115.0 155.081406 120.0 161.0439 103.0 206.740204 64.0 266.803497 55.0 289.166595 102.0 421.207092 285.0 542.238892 144.0 583.261719 999.0 609.624084 73.0 629.274414 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343566 PEPMASS=285.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S19_neg_1:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343566 SCANS=22027 57.033501 362.0 59.012798 550.0 61.670502 145.0 71.012901 323.0 71.0495 140.0 72.991997 299.0 73.028503 458.0 80.964203 181.0 83.049004 148.0 85.028397 559.0 87.007698 350.0 87.044296 176.0 89.023598 226.0 97.028503 142.0 99.044296 481.0 109.028503 217.0 109.065002 338.0 111.043999 299.0 111.080101 152.0 113.023102 186.0 113.059898 198.0 121.064598 138.0 123.044403 317.0 125.0597 478.0 127.039497 243.0 135.080307 240.0 137.059906 391.0 139.038605 128.0 139.075195 202.0 151.075806 311.0 153.054596 236.0 153.091202 135.0 161.096207 135.0 165.055298 131.0 165.091705 245.0 167.070297 194.0 169.427505 123.0 175.076294 137.0 177.091202 128.0 179.070099 175.0 179.107407 254.0 191.070404 340.0 205.085403 167.0 209.082108 140.0 218.836502 763.0 223.097305 256.0 241.104599 178.0 285.095703 825.0 285.134399 999.0 285.170105 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343567 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343567 SCANS=22028 57.034302 563.0 59.0135 999.0 69.034302 245.0 71.013901 275.0 71.050201 243.0 72.992798 730.0 73.029297 433.0 75.008598 276.0 80.965103 305.0 83.049797 292.0 85.029099 523.0 86.0243 213.0 87.008301 565.0 87.045303 210.0 95.050301 240.0 96.960098 281.0 99.045303 256.0 101.024498 346.0 107.050102 328.0 109.065804 214.0 111.044998 336.0 112.040604 318.0 113.024101 247.0 115.039299 200.0 121.0653 467.0 122.0606 243.0 123.0448 318.0 124.040604 290.0 125.060997 284.0 135.081299 361.0 138.055603 294.0 147.081299 243.0 149.061203 403.0 149.096802 577.0 153.056198 255.0 157.102707 271.0 159.081802 239.0 163.076797 370.0 173.097198 213.0 175.026199 259.0 175.075897 376.0 175.112701 851.0 177.092102 345.0 189.091599 223.0 191.108093 275.0 193.124207 197.0 201.091995 252.0 219.103607 488.0 281.103088 221.0 369.120911 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343568 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 190.0633 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343568 SCANS=22029 51.161201 51.0 52.884201 54.0 59.012501 234.0 63.1474 60.0 64.746399 67.0 71.012497 239.0 72.9916 140.0 75.007401 120.0 85.028 339.0 89.023003 100.0 95.012604 102.0 97.027603 78.0 99.007202 117.0 103.002701 102.0 113.023102 384.0 115.6632 63.0 118.454903 65.0 124.133499 77.0 133.502106 77.0 137.022797 114.0 149.059204 97.0 163.075302 154.0 177.054504 109.0 189.055099 205.0 207.065796 999.0 263.533508 91.0 303.087799 142.0 314.162201 81.0 383.093597 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343569 PEPMASS=391.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 198.0525 Da; putative annotation: N/A; putative formula: C9H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E10:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343569 SCANS=22030 54.140202 141.0 56.9207 151.0 59.0131 478.0 65.285698 171.0 65.994202 151.0 66.326302 145.0 70.333298 189.0 71.013298 493.0 73.0289 281.0 75.015503 194.0 75.580299 153.0 85.029099 257.0 87.008003 167.0 89.024002 264.0 99.044998 592.0 100.009399 172.0 101.024498 496.0 101.060699 202.0 101.666901 184.0 113.0243 409.0 115.040298 200.0 123.045303 335.0 151.040298 194.0 161.046005 458.0 167.021194 181.0 167.034698 247.0 168.042999 758.0 173.005997 191.0 178.027405 179.0 182.022705 229.0 183.066299 999.0 187.097504 296.0 191.258102 178.0 193.051193 557.0 194.058395 397.0 197.046097 840.0 209.081497 964.0 221.210602 179.0 229.050995 781.0 244.085999 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343570 PEPMASS=401.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 222.019 Da; putative annotation: N/A; putative formula: C9H7N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343570 SCANS=22031 50.079498 297.0 53.183399 323.0 59.013901 910.0 68.637001 310.0 71.013802 817.0 89.024597 867.0 113.024902 382.0 114.916199 318.0 118.881699 369.0 146.506699 327.0 161.046295 409.0 179.050598 738.0 219.143906 458.0 260.945709 356.0 341.062714 999.0 379.848114 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343571 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 340.1168 Da; putative annotation: N/A; putative formula: C17H24O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343571 SCANS=22032 57.0336 264.0 59.012798 640.0 71.012901 407.0 72.992203 999.0 73.028503 925.0 75.007797 560.0 81.033798 180.0 83.012703 326.0 83.0494 236.0 85.028503 378.0 87.007797 549.0 87.043999 231.0 89.023499 214.0 97.028603 559.0 99.007797 290.0 99.044197 447.0 101.023598 560.0 107.0495 195.0 109.028999 375.0 109.065201 292.0 111.007797 272.0 111.044197 345.0 113.0233 435.0 113.059601 198.0 115.039101 462.0 116.927399 240.0 121.064598 179.0 123.044197 360.0 125.059502 253.0 127.039001 207.0 129.018906 209.0 133.065201 181.0 135.044601 170.0 137.060104 336.0 139.039001 365.0 139.075607 180.0 143.0336 213.0 147.044205 209.0 149.059692 253.0 151.039001 209.0 151.075104 183.0 153.055603 211.0 160.841507 349.0 162.838806 286.0 167.070099 174.0 179.070801 195.0 219.865997 475.0 219.893494 462.0 465.168396 250.0 501.191711 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343572 PEPMASS=107.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Imidazole (delta mass: 39.9937 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:3580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343572 SCANS=22033 50.002602 83.0 52.587101 18.0 58.028702 93.0 64.018204 27.0 65.013397 30.0 67.029099 999.0 68.0131 150.0 71.605499 23.0 74.162903 21.0 79.029099 68.0 81.0448 38.0 81.9925 26.0 82.028801 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343573 PEPMASS=443.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 76.0053 Da; putative annotation: N/A; putative formula: C4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343573 SCANS=22034 57.0336 269.0 59.012798 446.0 71.013 308.0 72.992104 723.0 73.028397 452.0 75.007698 387.0 80.963898 381.0 81.0336 171.0 83.013298 175.0 85.028603 296.0 87.007698 807.0 97.028603 227.0 99.008003 221.0 99.043999 269.0 101.023201 240.0 107.049301 181.0 109.028397 199.0 109.064598 185.0 111.044403 242.0 113.023697 281.0 121.065201 187.0 123.044296 292.0 125.023598 313.0 133.065201 188.0 135.044403 292.0 137.060196 289.0 139.039093 290.0 147.081299 251.0 151.039993 246.0 159.080093 192.0 163.076004 188.0 165.055603 270.0 173.097107 273.0 175.076508 210.0 175.111298 172.0 179.070694 262.0 187.076599 196.0 189.091003 173.0 191.070694 204.0 203.071304 253.0 217.087006 367.0 217.124405 184.0 225.865097 254.0 261.11319 249.0 263.093292 183.0 323.113495 233.0 367.104004 260.0 399.124695 288.0 443.102997 885.0 443.170807 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343574 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 48.0219 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T8_neg_2:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343574 SCANS=22035 59.012901 204.0 69.785698 98.0 72.992599 131.0 73.707703 94.0 75.987099 112.0 80.964203 153.0 85.028801 118.0 87.0075 198.0 87.185204 99.0 96.959801 113.0 99.870903 100.0 125.060204 146.0 126.903999 136.0 135.043396 114.0 137.060303 174.0 149.024094 459.0 149.060394 232.0 150.031998 355.0 164.047806 310.0 165.054596 723.0 174.954605 111.0 195.065598 249.0 195.701004 115.0 212.069504 222.0 221.792404 127.0 221.814102 230.0 235.076004 163.0 283.097992 143.0 298.547089 112.0 330.112 377.0 345.134888 999.0 393.116913 243.0 393.167206 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343575 PEPMASS=437.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 70.0378 Da; putative annotation: N/A; putative formula: H2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3248:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343575 SCANS=22036 167.0354 161.0 191.069305 106.0 193.0784 184.0 219.096497 291.0 243.098602 88.0 245.082794 449.0 311.05481 119.0 367.116913 351.0 437.168488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343576 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 304.1314 Da; putative annotation: N/A; putative formula: C12H17N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343576 SCANS=22037 55.017899 163.0 57.033501 178.0 59.012798 346.0 71.012703 173.0 72.992104 346.0 73.028503 999.0 75.007698 234.0 79.9562 147.0 80.964104 248.0 81.033699 137.0 83.049103 158.0 85.028297 267.0 87.007698 329.0 87.043999 194.0 95.049004 230.0 97.028503 314.0 97.064697 126.0 99.007797 223.0 99.044098 161.0 111.007698 179.0 111.044098 191.0 113.0233 222.0 113.059799 148.0 123.0439 187.0 125.023499 164.0 125.0597 128.0 127.039299 139.0 135.080704 160.0 137.059799 201.0 139.039093 149.0 149.059998 204.0 151.039307 151.0 151.075699 122.0 157.049698 160.0 161.060501 127.0 163.0755 165.0 175.075394 155.0 179.071106 159.0 193.085297 139.0 215.108002 164.0 219.853607 329.0 227.107498 164.0 271.098206 126.0 287.129089 123.0 289.109589 142.0 301.144287 150.0 303.123505 212.0 345.131989 147.0 377.158813 138.0 497.167786 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343577 PEPMASS=411.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00383 Yohimbinic acid (delta mass: 72.0197 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:12_Schmitt_Kopplin_M_Neg_MS2_2_28_07_2021:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343577 SCANS=22038 112.984703 216.0 137.097702 216.0 175.112595 216.0 177.130402 216.0 177.133102 216.0 179.1064 216.0 235.096893 216.0 241.132202 216.0 247.130096 333.0 277.144897 216.0 291.15921 333.0 303.128387 216.0 303.1604 216.0 305.174896 216.0 321.165588 333.0 321.174805 333.0 335.100098 216.0 335.120697 216.0 335.163605 216.0 335.187897 216.0 349.162689 333.0 349.202698 333.0 365.154205 549.0 365.158112 783.0 365.165894 783.0 365.191315 333.0 365.19519 333.0 365.197113 333.0 365.200989 450.0 367.140015 450.0 367.173187 549.0 367.177094 549.0 367.183014 216.0 367.18689 216.0 367.210388 333.0 375.105194 216.0 375.1427 216.0 379.10199 216.0 379.129791 216.0 379.139709 333.0 411.126709 333.0 411.139099 333.0 411.149414 450.0 411.165985 999.0 411.170105 549.0 411.174286 666.0 411.180511 549.0 411.184601 333.0 411.201202 666.0 411.205292 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343578 PEPMASS=557.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 54.0052 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:9240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343578 SCANS=22039 59.013901 361.0 61.9884 22.0 65.003197 26.0 70.213799 48.0 70.217499 67.0 71.010498 22.0 71.013901 214.0 72.804604 21.0 73.026398 20.0 73.029602 236.0 75.619003 22.0 83.013802 89.0 89.024902 37.0 101.024399 185.0 113.0242 23.0 150.322296 19.0 157.205093 23.0 209.699097 25.0 222.669296 24.0 256.319214 22.0 262.237915 23.0 277.956787 26.0 281.046692 89.0 305.045197 38.0 335.091888 999.0 336.09549 165.0 337.107605 126.0 353.103912 63.0 557.16571 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343579 PEPMASS=409.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 148.0199 Da; putative annotation: N/A; putative formula: C5H8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091900:14494_18NAVY40_BLOOD_20_EDTA_neg_191:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343579 SCANS=22040 56.012402 67.0 75.043098 74.0 87.444199 89.0 94.941704 64.0 101.460197 78.0 103.919998 89.0 106.943802 65.0 121.029701 148.0 137.879898 75.0 138.126694 69.0 149.024597 101.0 162.985901 121.0 173.063507 292.0 176.964706 88.0 187.745193 79.0 217.053604 999.0 234.577393 78.0 261.043304 460.0 277.088806 102.0 291.069305 140.0 321.079712 125.0 396.809692 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343580 PEPMASS=275.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 106.7095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF88_NEG:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343580 SCANS=22041 50.32 42.0 51.180599 38.0 54.341599 47.0 54.362801 43.0 58.944599 39.0 59.4599 48.0 59.942402 37.0 72.253998 40.0 78.918098 85.0 80.916 63.0 84.011803 46.0 88.301804 43.0 92.310402 39.0 93.986198 48.0 96.959396 58.0 102.872101 43.0 109.445 42.0 110.729103 46.0 115.214699 57.0 123.044403 258.0 124.0476 91.0 128.037598 38.0 151.032593 64.0 151.0392 999.0 152.042496 399.0 173.471405 163.0 176.105194 41.0 195.0289 740.0 196.032394 323.0 211.213806 42.0 219.657898 44.0 219.924698 44.0 229.766205 412.0 230.787399 41.0 233.669403 45.0 247.776398 57.0 275.758789 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343581 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220828_ACN_9:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343581 SCANS=22042 50.662701 299.0 51.178398 273.0 52.049801 321.0 54.643002 319.0 55.380199 327.0 59.0131 999.0 63.839802 418.0 70.122902 329.0 71.0131 469.0 77.181396 314.0 78.344498 362.0 89.023903 881.0 93.021202 369.0 102.577698 345.0 110.813202 341.0 151.173401 388.0 170.731201 350.0 185.418701 403.0 209.827698 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343582 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2.alpha.-Mannobiose (delta mass: 77.9863 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_10:scan:4408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343582 SCANS=22043 51.874599 71.0 59.012798 240.0 61.748699 92.0 65.466599 80.0 68.994698 240.0 71.012703 176.0 80.963997 117.0 81.912804 84.0 85.028397 128.0 89.023102 218.0 96.959 128.0 99.007202 96.0 101.0233 263.0 112.984398 948.0 113.023399 372.0 119.033997 190.0 130.085602 107.0 133.573502 102.0 161.044403 234.0 167.033997 241.0 168.038101 152.0 197.021805 268.0 213.162399 74.0 218.915298 74.0 221.880798 78.0 250.065094 121.0 255.005203 151.0 257.043213 516.0 266.987305 113.0 275.013 110.0 287.617188 88.0 298.314606 79.0 341.104889 392.0 358.991791 101.0 374.211487 159.0 378.982391 137.0 389.18811 91.0 418.111115 116.0 418.178497 519.0 419.09491 999.0 419.194794 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343583 PEPMASS=305.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E5:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343583 SCANS=22044 57.034302 59.0 59.013302 999.0 59.0158 91.0 76.691597 79.0 83.033997 65.0 87.344704 69.0 147.093307 81.0 151.113297 90.0 153.092804 109.0 163.091705 72.0 167.778107 72.0 169.123596 583.0 171.102905 873.0 181.125198 76.0 187.0979 117.0 201.113998 107.0 213.114502 147.0 225.1147 283.0 231.125 224.0 243.124207 122.0 245.269104 71.0 285.172791 122.0 305.163086 643.0 305.19519 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343584 PEPMASS=482.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 289.1684 Da; putative annotation: N/A; putative formula: C10H23N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343584 SCANS=22045 59.012299 184.0 59.012699 170.0 72.9907 237.0 72.991302 401.0 72.991898 495.0 72.9925 363.0 72.993103 199.0 75.006401 226.0 75.007004 363.0 75.007599 389.0 75.008301 256.0 85.027199 168.0 85.027901 256.0 85.028603 250.0 85.029404 158.0 87.041901 214.0 87.042603 455.0 87.043404 710.0 87.044197 713.0 87.044998 459.0 87.0457 219.0 89.0224 193.0 89.023201 252.0 89.024002 192.0 103.000801 248.0 103.001801 396.0 103.0028 408.0 103.003799 262.0 113.0205 289.0 113.021698 554.0 113.022797 813.0 113.023903 739.0 113.025101 459.0 113.026199 204.0 175.022095 168.0 175.024307 200.0 175.026505 142.0 193.029007 183.0 193.031494 344.0 193.034103 489.0 193.036606 422.0 193.039093 253.0 394.148987 166.0 394.156403 147.0 482.178406 299.0 482.188385 628.0 482.198486 982.0 482.208496 999.0 482.218506 653.0 482.228607 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343585 PEPMASS=485.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 294.0012 Da; putative annotation: N/A; putative formula: C12H6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343585 SCANS=22046 59.013199 172.0 59.993099 70.0 65.400398 74.0 71.013298 228.0 72.992599 431.0 73.0289 98.0 75.978401 68.0 85.028999 91.0 89.0242 195.0 91.9123 165.0 91.914902 142.0 93.034302 147.0 99.008598 183.0 99.044998 85.0 101.0242 370.0 108.393501 75.0 109.2295 83.0 111.045303 198.0 113.024498 239.0 115.003601 230.0 119.035103 110.0 125.0242 131.0 126.019897 137.0 127.039497 78.0 128.035202 91.0 133.014297 977.0 137.024399 108.0 144.030304 230.0 145.014404 315.0 149.045395 173.0 155.034607 74.0 157.014008 363.0 157.446701 79.0 163.0401 131.0 167.318298 82.0 167.995697 79.0 169.375198 83.0 173.045502 428.0 177.055695 160.0 191.035294 215.0 191.056107 999.0 193.014404 338.0 205.050598 146.0 217.014496 159.0 235.024796 190.0 247.046005 820.0 249.040894 331.0 328.276398 86.0 337.019501 191.0 483.756805 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343586 PEPMASS=337.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 174.0898 Da; putative annotation: N/A; putative formula: C9H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d-14:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343586 SCANS=22047 54.507999 26.0 55.017601 33.0 57.033298 31.0 57.486099 30.0 58.004601 32.0 59.012501 71.0 64.401398 28.0 70.112801 29.0 71.012497 529.0 72.991402 34.0 73.028198 456.0 74.051697 34.0 75.043701 49.0 83.012604 151.0 85.028099 112.0 85.999496 52.0 87.007401 42.0 87.0438 376.0 95.012604 40.0 96.958702 40.0 97.028397 78.0 99.0075 108.0 101.023201 189.0 113.0233 114.0 117.054497 999.0 120.132896 37.0 120.442703 28.0 123.007599 41.0 125.023102 325.0 126.845398 31.0 141.018402 117.0 141.054703 89.0 145.049606 324.0 151.024796 36.0 157.050201 36.0 158.407394 34.0 177.093094 35.0 201.076996 40.0 240.716003 32.0 277.129791 122.0 322.635712 38.0 337.093109 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343587 PEPMASS=427.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(Acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 41.9982 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:4201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343587 SCANS=22048 59.010799 236.0 61.9827 354.0 72.986504 101.0 83.048698 101.0 89.0009 118.0 96.958 118.0 117.015404 101.0 119.0354 101.0 127.047203 101.0 135.007797 101.0 141.0056 101.0 145.027496 101.0 157.021698 101.0 164.0802 101.0 165.963303 101.0 171.097198 101.0 173.047699 101.0 180.939301 101.0 181.054596 101.0 184.934906 101.0 188.032394 101.0 190.009094 101.0 192.029205 118.0 192.9944 101.0 195.1716 101.0 200.033401 101.0 203.046097 101.0 203.4729 101.0 225.007797 118.0 239.171402 118.0 241.105301 118.0 246.973801 118.0 279.080902 236.0 285.116608 118.0 323.055206 999.0 324.197998 118.0 327.089203 101.0 330.649689 101.0 337.017792 118.0 339.167786 101.0 342.962402 118.0 347.042511 118.0 351.080811 118.0 354.23999 101.0 367.034302 354.0 372.151611 101.0 380.346008 101.0 381.0672 101.0 383.083588 118.0 427.240112 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343588 PEPMASS=342.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.0499 Da; putative annotation: N/A; putative formula: C8H3N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343588 SCANS=22049 71.012199 344.0 72.018402 344.0 83.013901 480.0 85.027603 305.0 89.025398 999.0 89.249603 285.0 89.486801 156.0 89.627998 169.0 89.667297 208.0 89.682198 208.0 90.026703 234.0 94.028999 422.0 96.9608 201.0 97.0933 130.0 101.025703 318.0 101.075897 208.0 102.013603 376.0 113.026398 519.0 113.475197 162.0 113.487297 208.0 119.0354 830.0 125.023003 318.0 136.040497 311.0 161.0457 532.0 231.008804 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343589 PEPMASS=349.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[2-(1H-Indol-3-yl)vinyl]isoquinoline (delta mass: 79.9513 Da; putative annotation: N/A; putative formula: H3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:058_p11_360min_VM_UR_Claudia_r1_DDA_NEG:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343589 SCANS=22050 85.322601 50.0 85.3284 69.0 85.333603 45.0 94.868599 49.0 95.877701 35.0 95.905197 82.0 95.911003 55.0 95.920502 37.0 95.925903 31.0 95.932899 40.0 95.9431 32.0 95.949699 33.0 95.960197 50.0 95.980301 37.0 96.009003 46.0 96.036697 38.0 120.068604 41.0 133.937393 34.0 133.9496 47.0 133.973206 38.0 133.9832 34.0 133.992706 34.0 133.999802 38.0 134.011093 30.0 134.062103 40.0 134.108597 30.0 138.032394 48.0 142.892197 42.0 153.055603 118.0 199.092102 53.0 199.884705 64.0 200.074203 53.0 200.154297 62.0 200.213196 52.0 200.262405 43.0 200.285294 51.0 200.367203 31.0 254.077896 103.0 262.282013 48.0 269.1026 999.0 270.154114 48.0 283.850891 83.0 285.097504 67.0 330.845093 32.0 330.885406 33.0 334.035706 178.0 341.269196 47.0 341.312714 161.0 342.567993 60.0 349.015686 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343590 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_107:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343590 SCANS=22051 57.034199 942.0 59.0135 862.0 69.034401 321.0 71.013397 351.0 71.0495 228.0 72.992699 999.0 73.029198 789.0 75.008301 247.0 80.964897 273.0 81.034401 205.0 83.0495 389.0 85.029198 526.0 87.0084 746.0 87.044701 265.0 89.024597 201.0 95.0494 336.0 97.029701 474.0 97.065498 229.0 99.044998 301.0 101.024696 235.0 109.065697 563.0 111.044899 564.0 111.0802 324.0 113.023697 397.0 113.061203 248.0 115.039497 420.0 121.066002 573.0 123.0457 337.0 123.081398 373.0 125.060699 470.0 135.047394 220.0 135.081497 684.0 137.060501 356.0 137.098404 354.0 139.039505 302.0 139.075806 269.0 149.059998 217.0 151.077301 267.0 151.111801 290.0 153.056503 229.0 161.097702 608.0 167.071701 328.0 178.294205 329.0 179.107697 674.0 197.119293 202.0 205.085999 283.0 205.126007 335.0 223.095901 296.0 241.106598 300.0 329.116791 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343591 PEPMASS=560.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 381.1317 Da; putative annotation: N/A; putative formula: C22H24NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343591 SCANS=22052 44.9986 125.0 59.011299 250.0 71.012199 125.0 73.025398 107.0 89.0196 375.0 90.313103 107.0 99.007103 107.0 100.041801 125.0 101.023903 375.0 107.030602 250.0 111.007103 107.0 113.022499 500.0 118.676399 107.0 119.031799 812.0 131.031097 250.0 141.013 107.0 142.047897 250.0 143.037903 125.0 147.025299 107.0 149.042999 125.0 159.029099 375.0 159.710403 107.0 161.048798 375.0 179.052002 999.0 179.309692 107.0 181.883896 107.0 187.1008 125.0 198.965195 107.0 207.056503 107.0 217.007507 125.0 219.082703 125.0 219.984299 125.0 220.090698 125.0 230.986801 107.0 247.009995 107.0 254.048004 107.0 284.979187 107.0 289.019501 107.0 289.980804 107.0 291.0755 107.0 293.088196 107.0 307.083405 107.0 309.074005 107.0 311.120697 107.0 335.939514 107.0 338.96521 107.0 357.10141 107.0 374.996796 107.0 376.042603 107.0 379.068298 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343592 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01167 Epinephrine (delta mass: 23.9993 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001-170-2:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343592 SCANS=22053 54.513199 43.0 55.7122 44.0 58.029499 609.0 59.0135 110.0 60.555099 44.0 61.585701 46.0 72.008904 860.0 119.049896 63.0 146.060699 999.0 147.045197 454.0 164.071304 496.0 188.070801 81.0 198.672302 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343593 PEPMASS=244.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 58.0053 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:11022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343593 SCANS=22054 91.914398 18.0 123.008598 19.0 124.040298 34.0 140.050705 14.0 146.9608 22.0 147.964798 12.0 154.976105 24.0 168.045303 385.0 168.052597 17.0 169.048904 35.0 170.970993 44.0 174.9561 24.0 175.959503 12.0 185.048004 24.0 186.056198 51.0 188.0354 25.0 196.970093 13.0 198.966095 108.0 199.133804 15.0 200.061798 19.0 200.071594 999.0 201.075104 146.0 212.035599 30.0 216.976303 12.0 244.061493 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343594 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 43.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343594 SCANS=22055 41.000301 214.0 61.987202 500.0 65.011902 214.0 65.996902 214.0 88.033096 214.0 90.044899 214.0 106.022903 214.0 116.049103 214.0 117.023102 214.0 118.022598 214.0 119.049301 214.0 125.999298 214.0 132.037796 214.0 133.053894 214.0 136.017395 214.0 144.050995 214.0 147.031693 500.0 160.038895 749.0 162.052505 999.0 163.012802 214.0 166.121002 214.0 178.030594 214.0 189.018707 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343595 PEPMASS=245.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:4950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343595 SCANS=22056 56.2477 86.0 69.454498 606.0 85.196602 77.0 96.777603 213.0 103.054703 80.0 120.649399 87.0 130.031494 84.0 130.041 283.0 131.048996 299.0 143.257599 83.0 158.036697 456.0 159.044205 444.0 175.0392 103.0 201.055099 999.0 245.045395 826.0 245.068497 91.0 245.082397 225.0 245.117493 185.0 245.139099 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343596 PEPMASS=583.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040"" (delta mass: 386.1557 Da; putative annotation: N/A; putative formula: C14H32N2O4P2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343596 SCANS=22057 106.002098 16.0 109.028297 32.0 121.030296 53.0 123.050598 22.0 138.032394 56.0 139.075699 18.0 153.054306 189.0 154.061401 31.0 167.032501 98.0 174.010895 10.0 182.021103 107.0 188.032104 42.0 197.043594 999.0 198.048004 61.0 277.049713 59.0 277.065887 17.0 299.15271 35.0 337.08609 55.0 523.187073 236.0 583.173828 36.0 583.213013 298.0 583.263123 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343597 PEPMASS=301.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Tigloylglycine (delta mass: 145.0741 Da; putative annotation: N/A; putative formula: C6H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18503_NEG:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343597 SCANS=22058 85.065498 51.0 100.040298 136.0 110.060997 10.0 112.076897 999.0 114.056198 10.0 138.056 34.0 156.066803 382.0 164.9272 52.0 257.149292 14.0 301.140594 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343598 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343598 SCANS=22059 55.899101 167.0 57.0336 349.0 59.012798 999.0 71.012802 342.0 71.049202 153.0 72.991898 196.0 73.028503 460.0 75.007599 225.0 79.956299 174.0 80.964104 343.0 81.965401 168.0 83.012604 177.0 83.049202 399.0 83.883202 142.0 85.028503 633.0 87.007698 317.0 87.044098 301.0 95.049301 168.0 96.959198 440.0 97.028297 221.0 97.0653 184.0 99.044197 429.0 101.023598 223.0 109.064499 288.0 111.044403 254.0 113.023598 178.0 113.060097 428.0 117.235802 167.0 121.028503 187.0 121.065102 172.0 123.044296 322.0 123.080803 223.0 125.060097 484.0 128.099899 151.0 132.978607 176.0 137.060303 218.0 137.096603 236.0 139.075897 276.0 151.0755 295.0 179.106003 162.0 183.405701 161.0 219.037796 706.0 226.977798 150.0 243.070496 142.0 243.109497 175.0 243.151901 178.0 269.098785 160.0 287.079987 296.0 287.109314 675.0 287.150696 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343599 PEPMASS=685.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 492.1862 Da; putative annotation: N/A; putative formula: C22H38O6P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343599 SCANS=22060 52.824402 102.0 59.012901 278.0 71.006203 107.0 71.012901 239.0 71.970901 121.0 72.992302 203.0 73.028503 440.0 75.962502 116.0 78.918098 191.0 80.916 178.0 84.020203 110.0 85.028702 617.0 87.007797 999.0 99.044502 297.0 111.008003 163.0 113.023499 736.0 115.0028 239.0 115.038803 122.0 126.904297 172.0 127.039703 311.0 128.571594 109.0 157.014404 180.0 171.264801 141.0 175.024506 505.0 189.039703 373.0 203.772598 131.0 223.068298 119.0 224.995499 147.0 227.143402 121.0 276.776794 116.0 420.51239 131.0 505.695587 132.0 507.135712 231.0 533.65979 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343600 PEPMASS=653.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 312.2332 Da; putative annotation: (Z)-5,8,11-trihydroxyoctadec-9-enoic acid; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:3710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343600 SCANS=22061 56.314701 22.0 57.285801 23.0 59.012402 44.0 59.974602 22.0 69.092102 28.0 71.012604 58.0 75.386398 29.0 77.746002 25.0 80.963997 30.0 89.0233 111.0 92.660896 124.0 99.3694 26.0 101.023804 267.0 113.023102 206.0 119.033897 29.0 125.022499 109.0 161.0448 61.0 171.102707 48.0 184.672394 28.0 229.144806 47.0 329.235809 999.0 365.233093 125.0 425.128387 46.0 489.933014 29.0 533.302185 123.0 647.049377 32.0 653.338928 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343601 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 198.0891 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:7558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343601 SCANS=22062 59.013302 441.0 71.013298 142.0 82.026497 50.0 85.029198 58.0 87.558998 53.0 89.024101 254.0 101.0242 166.0 113.024498 135.0 118.759804 51.0 119.034798 100.0 123.008598 73.0 125.0242 85.0 129.270599 50.0 135.081497 97.0 147.7267 48.0 153.092102 690.0 154.095703 81.0 165.055801 139.0 169.014404 178.0 171.633408 55.0 173.045395 57.0 174.9561 166.0 179.072006 53.0 184.113098 50.0 189.019501 74.0 189.215897 54.0 191.055893 55.0 193.440994 51.0 194.746597 59.0 197.081894 999.0 197.0905 75.0 198.085495 94.0 203.5811 52.0 219.080093 64.0 246.155197 48.0 247.024994 77.0 256.174988 57.0 273.003815 66.0 285.088104 271.0 303.014709 56.0 305.030792 114.0 306.034302 64.0 317.030701 86.0 328.528503 52.0 333.135101 98.0 335.041412 81.0 344.674103 55.0 345.026215 82.0 377.051514 64.0 377.145508 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343602 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 164.033 Da; putative annotation: N/A; putative formula: C6H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343602 SCANS=22063 52.331501 76.0 54.417 84.0 59.012901 103.0 66.877296 78.0 71.012802 100.0 71.9198 71.0 74.281097 75.0 75.419899 82.0 77.556602 80.0 77.702003 83.0 89.25 83.0 99.008102 96.0 101.026497 78.0 102.995903 80.0 107.6101 81.0 116.049698 999.0 119.072998 77.0 129.0186 193.0 135.044495 125.0 140.4776 97.0 141.090302 83.0 141.671997 86.0 142.438705 89.0 158.060593 137.0 162.979706 82.0 172.076599 186.0 172.123398 83.0 178.050705 91.0 188.071396 685.0 192.533997 94.0 205.432495 87.0 214.086899 235.0 217.949997 143.0 217.957596 180.0 246.076797 99.0 279.629211 89.0 303.461212 96.0 311.98941 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343603 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 91.0884 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090011:20210303_QC_Yeast_neg_no_DDA_1_lipids_23_RP:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343603 SCANS=22064 72.409599 121.0 80.264099 120.0 82.443298 118.0 88.924301 108.0 96.723999 125.0 104.427101 120.0 109.8367 116.0 126.6847 118.0 147.087799 162.0 151.237 132.0 173.416306 300.0 188.2789 111.0 202.078796 999.0 202.122604 296.0 220.147202 159.0 221.154694 637.0 236.105698 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343604 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 310.1204 Da; putative annotation: N/A; putative formula: C19H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:8308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343604 SCANS=22065 51.125301 159.0 51.4575 165.0 54.4566 189.0 55.737 163.0 57.235802 209.0 59.013199 999.0 60.016899 181.0 62.873901 181.0 63.233101 195.0 63.425098 179.0 63.480499 166.0 64.866402 185.0 71.013298 672.0 82.599197 191.0 85.029198 294.0 87.274902 218.0 89.024002 588.0 90.595802 185.0 92.708298 199.0 96.398399 210.0 101.0242 900.0 112.985703 582.0 113.024399 487.0 119.035004 312.0 125.0243 291.0 135.045197 250.0 137.253098 211.0 169.014297 706.0 203.946793 229.0 217.087494 412.0 230.376099 232.0 261.428406 230.0 264.254303 238.0 279.752289 233.0 295.628296 219.0 296.711487 233.0 300.963013 262.0 313.145111 818.0 314.147095 212.0 327.122803 253.0 379.16391 219.0 385.397308 234.0 398.823914 235.0 404.3797 250.0 441.864594 236.0 491.191895 278.0 503.1922 277.0 519.58783 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343605 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 352.1164 Da; putative annotation: N/A; putative formula: C20H21N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343605 SCANS=22066 57.0336 198.0 59.012699 467.0 71.012703 342.0 72.992104 745.0 73.028503 783.0 75.007599 498.0 81.0336 227.0 83.012604 177.0 85.028397 420.0 87.007797 575.0 87.044296 184.0 95.049004 162.0 97.028397 395.0 99.007698 182.0 99.044197 398.0 101.0233 443.0 107.0494 166.0 109.028397 191.0 111.007401 197.0 111.044197 208.0 113.0233 268.0 115.039001 216.0 116.927299 464.0 121.065102 159.0 123.043999 398.0 125.023499 383.0 125.0597 207.0 127.039497 184.0 129.018295 163.0 133.064102 166.0 135.0439 222.0 137.059601 395.0 139.038803 207.0 139.075394 236.0 141.054306 166.0 143.0345 205.0 149.059402 227.0 151.074905 181.0 153.054794 163.0 160.841003 359.0 161.060196 192.0 163.075195 288.0 165.054993 242.0 175.075607 209.0 187.075394 211.0 191.070206 170.0 213.091904 166.0 219.324493 999.0 243.138596 156.0 513.177124 840.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343606 PEPMASS=449.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 80.0176 Da; putative annotation: N/A; putative formula: C5H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343606 SCANS=22067 57.033401 245.0 58.028702 276.0 59.012699 632.0 61.987099 211.0 63.574402 198.0 71.012802 473.0 72.992104 997.0 73.028297 235.0 75.007599 313.0 80.964203 325.0 85.028397 499.0 86.023804 198.0 87.007698 592.0 96.959099 999.0 97.028503 375.0 99.0439 226.0 101.023499 303.0 110.023598 296.0 110.059898 204.0 112.039597 201.0 112.984398 299.0 113.023399 616.0 115.919899 198.0 116.927399 591.0 124.039497 275.0 126.054703 254.0 129.018097 210.0 151.981995 269.0 153.054703 224.0 154.050201 290.0 170.045197 227.0 173.096695 259.0 179.055801 201.0 187.112106 229.0 202.0867 212.0 204.065994 268.0 209.943298 685.0 210.112793 208.0 213.127808 289.0 215.107101 214.0 222.746704 200.0 253.754303 236.0 257.118011 386.0 302.140015 256.0 303.508698 293.0 363.107788 303.0 407.10141 282.0 407.139099 357.0 434.079315 212.0 449.116394 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343607 PEPMASS=317.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343607 SCANS=22068 57.033699 64.0 59.012798 72.0 71.012802 39.0 78.918098 37.0 79.956497 51.0 80.916 83.0 80.964302 105.0 95.049103 40.0 96.959198 74.0 126.904404 45.0 170.985199 165.0 175.076294 41.0 185.058502 53.0 185.096497 48.0 187.039703 84.0 188.047699 66.0 201.017899 52.0 202.063095 178.0 203.070908 250.0 211.038696 49.0 211.111893 54.0 216.043106 119.0 224.885406 58.0 229.014694 60.0 229.0233 45.0 229.050598 576.0 229.0867 64.0 229.123398 192.0 229.160507 83.0 230.058395 587.0 231.065796 495.0 236.972702 999.0 237.111099 46.0 245.082199 356.0 255.138504 55.0 258.053589 126.0 262.048401 59.0 273.006805 41.0 273.041199 90.0 273.077301 449.0 273.114288 185.0 273.146088 218.0 273.181702 39.0 316.930298 125.0 317.03009 149.0 317.0672 811.0 317.104095 205.0 317.139709 358.0 317.176086 171.0 317.213287 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343608 PEPMASS=269.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 76.0322 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343608 SCANS=22069 53.073399 23.0 57.0331 37.0 59.012501 243.0 62.4459 29.0 65.850403 28.0 71.012398 132.0 72.261703 28.0 72.9916 39.0 75.007301 115.0 76.572601 29.0 80.963799 390.0 85.028099 188.0 87.007301 110.0 89.023003 94.0 93.033203 652.0 95.012398 61.0 99.007401 122.0 113.023201 210.0 117.018097 61.0 156.061798 28.0 161.034607 999.0 184.709503 33.0 240.431107 28.0 269.024506 162.0 269.066986 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343609 PEPMASS=559.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 380.2207 Da; putative annotation: N/A; putative formula: C22H36OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343609 SCANS=22070 57.256901 137.0 57.3899 155.0 59.012699 239.0 61.878399 135.0 63.2659 151.0 70.109703 154.0 71.012802 505.0 78.699799 144.0 80.616302 180.0 85.775902 195.0 89.023399 251.0 101.0233 428.0 113.023598 234.0 119.033897 248.0 142.530502 162.0 142.561096 153.0 149.044495 162.0 161.044296 530.0 210.059006 147.0 215.789597 383.0 297.674713 170.0 303.49469 323.0 303.514099 187.0 340.44809 166.0 381.2276 591.0 513.27002 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343610 PEPMASS=333.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 140.0429 Da; putative annotation: N/A; putative formula: C3H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343610 SCANS=22071 50.515701 41.0 51.417198 42.0 75.008499 73.0 79.957298 172.0 82.533203 54.0 85.029404 134.0 90.259697 60.0 92.063301 55.0 93.751701 54.0 95.014297 76.0 101.023903 55.0 103.003899 115.0 113.024498 672.0 113.060898 82.0 124.040901 64.0 131.035095 66.0 157.050293 535.0 157.087006 82.0 161.033096 55.0 175.025497 136.0 179.006393 60.0 193.035599 378.0 211.7435 56.0 225.934204 57.0 229.037399 129.0 253.072601 93.0 253.119095 359.0 259.387207 61.0 288.057892 125.0 333.029114 257.0 333.076813 999.0 333.115295 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343611 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 356.0894 Da; putative annotation: N/A; putative formula: C19H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097032_n:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343611 SCANS=22072 51.2994 100.0 59.012402 995.0 64.234299 104.0 66.140999 105.0 69.517601 98.0 71.012497 702.0 79.6968 105.0 85.028099 118.0 87.007301 689.0 89.022903 737.0 101.023102 400.0 113.023399 171.0 119.0336 203.0 124.0158 140.0 159.100906 122.0 249.944901 118.0 252.353607 121.0 279.976196 124.0 310.048492 285.0 324.06311 234.0 325.071991 448.0 339.088409 243.0 340.059509 352.0 355.082794 999.0 369.134888 267.0 535.051025 147.0 567.214905 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343612 PEPMASS=785.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 606.5304 Da; putative annotation: N/A; putative formula: C33H66N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray038_MX746019_negLIPIDS_12-012:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343612 SCANS=22073 59.013599 320.0 71.006401 156.0 89.0243 685.0 89.029099 204.0 89.031998 179.0 101.024002 293.0 113.023499 171.0 113.026001 171.0 113.031303 155.0 119.034302 517.0 131.0354 131.0 168.095398 168.0 179.057602 526.0 227.200195 219.0 227.2108 130.0 241.199493 145.0 255.2276 145.0 255.232605 331.0 268.23819 144.0 269.224213 192.0 269.247101 344.0 269.256897 228.0 270.250397 381.0 327.291412 159.0 329.142609 152.0 331.260895 458.0 331.26651 999.0 331.276306 288.0 332.2659 395.0 382.330505 628.0 382.339386 236.0 394.171387 145.0 471.317291 205.0 471.328888 158.0 520.516602 207.0 608.557922 208.0 608.577026 144.0 626.580505 248.0 665.455017 172.0 680.519775 176.0 728.600525 144.0 749.610107 132.0 765.36322 158.0 785.514587 190.0 785.524902 169.0 785.551697 320.0 785.583923 540.0 785.604675 150.0 785.619507 175.0 785.666077 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343613 PEPMASS=871.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 694.3164 Da; putative annotation: N/A; putative formula: C33H51N4O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343613 SCANS=22074 61.664001 16.0 64.548897 17.0 68.555901 59.0 69.033302 74.0 72.991798 999.0 72.993797 35.0 73.562897 16.0 82.970497 15.0 83.012497 66.0 85.028198 384.0 88.233803 15.0 97.028198 34.0 99.007599 30.0 100.0392 101.0 100.4786 17.0 101.921997 16.0 112.039497 37.0 113.0233 435.0 117.018303 21.0 129.018295 190.0 132.746597 17.0 142.050095 36.0 147.029007 118.0 154.050095 131.0 159.029099 528.0 159.035202 31.0 160.582397 18.0 177.039795 854.0 181.762299 18.0 216.050903 302.0 227.475403 18.0 231.300293 16.0 240.091293 16.0 285.864807 16.0 462.493408 18.0 506.110809 20.0 545.120605 19.0 635.771729 18.0 658.294922 22.0 660.586304 18.0 802.829407 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343614 PEPMASS=278.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 103.0266 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343614 SCANS=22075 71.0121 197.0 72.9916 90.0 73.028 92.0 78.0336 72.0 83.012802 63.0 83.725197 58.0 85.027702 632.0 85.071404 71.0 87.007004 323.0 95.012001 70.0 99.007103 169.0 103.001999 133.0 103.542999 59.0 113.022598 376.0 114.885201 62.0 115.002098 398.0 127.002098 111.0 129.017593 141.0 131.0336 134.0 133.465805 75.0 140.034103 181.0 144.028305 73.0 156.029404 87.0 157.012695 210.0 175.023895 474.0 215.879593 75.0 216.732101 83.0 219.013901 999.0 278.051788 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343615 PEPMASS=669.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 194.1511 Da; putative annotation: N/A; putative formula: C13H22O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:13163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343615 SCANS=22076 52.091801 243.0 56.802399 238.0 59.013 612.0 61.987499 304.0 62.495701 241.0 64.4478 253.0 68.983002 254.0 70.056999 254.0 71.013 309.0 74.448402 272.0 89.024002 618.0 91.913597 999.0 101.024101 493.0 113.024399 371.0 138.950104 282.0 187.519608 333.0 316.513092 306.0 318.805603 305.0 405.263397 344.0 408.536987 300.0 475.200592 289.0 623.341919 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343616 PEPMASS=1107.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 928.5037 Da; putative annotation: N/A; putative formula: C50H77N2O10PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343616 SCANS=22077 79.619301 166.0 84.7314 174.0 85.028099 227.0 88.185402 173.0 89.023201 699.0 91.647797 167.0 101.023201 597.0 101.0597 167.0 102.515297 174.0 110.268097 165.0 112.6735 176.0 113.023201 645.0 119.034203 184.0 130.005493 178.0 143.033997 272.0 161.045105 446.0 179.055099 289.0 225.131805 360.0 249.363007 225.0 300.455994 190.0 357.630188 190.0 460.582092 184.0 498.949188 198.0 510.435394 183.0 899.499023 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343617 PEPMASS=845.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 666.9238 Da; putative annotation: N/A; putative formula: C19H29N3OS11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343617 SCANS=22078 59.0126 411.0 60.634602 233.0 64.909798 244.0 68.340797 226.0 71.012604 422.0 72.180901 260.0 73.028297 379.0 78.957703 971.0 89.023102 482.0 101.023102 999.0 105.0709 219.0 110.789497 259.0 112.039001 269.0 113.022697 414.0 161.0439 339.0 164.422195 278.0 179.055298 288.0 191.728699 229.0 205.070801 273.0 212.555603 244.0 229.050705 307.0 238.891495 229.0 270.589111 241.0 282.468506 254.0 302.6474 825.0 312.997986 246.0 350.235413 490.0 359.654114 257.0 380.863007 248.0 386.137512 283.0 410.363586 237.0 462.676514 229.0 682.624878 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343618 PEPMASS=242.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 46.116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC16:scan:28186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343618 SCANS=22079 111.718498 64.0 138.003006 64.0 181.159393 999.0 181.161499 973.0 181.170105 487.0 181.473907 282.0 183.242004 64.0 191.058594 64.0 196.054703 480.0 197.046005 557.0 224.164505 519.0 225.026505 64.0 225.148102 474.0 225.150497 403.0 225.150497 570.0 225.553604 141.0 226.253403 192.0 228.195908 77.0 242.179596 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343619 PEPMASS=510.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxycarbonylamino-N-acetyltryptamine (delta mass: 236.1223 Da; putative annotation: N/A; putative formula: C8H21N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343619 SCANS=22080 80.966904 16.0 116.932404 26.0 124.029404 27.0 142.062302 29.0 158.059692 38.0 167.036102 46.0 183.065796 61.0 188.113098 12.0 194.995407 17.0 200.087906 25.0 203.0811 178.0 215.084106 75.0 226.118698 41.0 229.097 41.0 231.117203 64.0 234.1138 55.0 244.080505 28.0 244.976807 19.0 246.0056 19.0 249.129303 19.0 256.1073 29.0 269.109406 49.0 269.132599 39.0 269.18161 39.0 274.120697 999.0 274.137085 50.0 283.081787 40.0 283.1297 15.0 299.036407 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343620 PEPMASS=500.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carprofen (delta mass: 228.0082 Da; putative annotation: N/A; putative formula: C11H5N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CY:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343620 SCANS=22081 56.507 11.0 188.017197 20.0 190.032196 32.0 200.016602 25.0 212.016998 15.0 213.024902 329.0 214.032898 21.0 217.557907 18.0 226.032806 999.0 229.997299 92.0 243.005203 18.0 244.013504 27.0 245.021103 99.0 254.002808 17.0 254.027893 596.0 269.020813 30.0 281.021088 14.0 309.016388 19.0 424.030792 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343621 PEPMASS=192.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 27.918 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_19_Col_Amb_1h_5ul_ddms2:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343621 SCANS=22082 53.318699 234.0 57.0336 257.0 59.012901 335.0 61.987301 627.0 69.103104 202.0 69.136803 213.0 71.012802 359.0 72.655296 252.0 72.992203 501.0 73.028503 407.0 73.273102 232.0 74.989998 409.0 75.007698 999.0 75.330299 221.0 77.269798 274.0 85.028603 326.0 85.628899 227.0 87.007797 326.0 94.741699 228.0 95.046402 210.0 96.929901 236.0 96.959099 588.0 99.007797 309.0 120.987801 639.0 122.633698 258.0 129.018402 397.0 129.654694 243.0 141.185699 241.0 147.029007 900.0 152.674103 255.0 189.881699 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343622 PEPMASS=533.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 192.0616 Da; putative annotation: N/A; putative formula: C4H12N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:6374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343622 SCANS=22083 59.007301 163.0 61.988098 54.0 71.006897 47.0 89.020798 54.0 101.022697 54.0 103.038498 47.0 107.029503 47.0 109.024803 47.0 114.026199 47.0 114.994797 47.0 119.030899 54.0 128.031403 47.0 132.021698 47.0 141.017593 47.0 143.020706 54.0 150.006805 47.0 161.038101 109.0 162.040207 47.0 179.052505 422.0 180.418503 47.0 185.153397 47.0 190.484695 47.0 199.053406 47.0 205.028305 47.0 221.069107 109.0 227.037094 47.0 250.968704 47.0 251.100098 47.0 255.113495 47.0 263.069397 47.0 270.044708 47.0 273.069305 47.0 276.940491 47.0 281.081512 163.0 284.940002 47.0 293.096802 47.0 297.056 47.0 298.003906 47.0 305.081207 54.0 341.105896 326.0 352.933899 54.0 383.118896 999.0 384.115295 54.0 408.930115 47.0 413.152802 47.0 473.165588 54.0 489.252014 54.0 533.081726 54.0 533.269897 54.0 533.500427 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343623 PEPMASS=294.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 132.0118 Da; putative annotation: N/A; putative formula: C10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:9_b1t1_double_KO:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343623 SCANS=22084 60.966801 48.0 63.130402 41.0 65.540001 52.0 80.0494 45.0 88.040001 43.0 93.033401 58.0 108.044502 58.0 112.039398 199.0 130.050598 335.0 132.055893 105.0 137.106903 60.0 142.050293 87.0 150.055298 210.0 157.063995 73.0 158.071304 432.0 160.061096 291.0 162.078201 339.0 176.046402 76.0 176.070801 53.0 202.061295 61.0 203.9879 46.0 204.065201 61.0 222.381195 47.0 222.562897 48.0 227.021698 46.0 232.141602 47.0 232.912994 52.0 250.098801 999.0 250.194 43.0 264.082703 43.0 294.100708 138.0 294.181305 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343624 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 41.9154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Blank_L_14_NEG_17Mar17_Lola-WCSH7906:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343624 SCANS=22085 57.029499 179.0 101.157997 373.0 129.163193 411.0 159.051697 473.0 172.955505 999.0 175.081207 531.0 189.247192 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343625 PEPMASS=215.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 37.0418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E6_509:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343625 SCANS=22086 59.013199 15.0 71.013397 12.0 81.045303 11.0 83.061096 11.0 89.024399 42.0 106.041199 19.0 108.056602 14.0 114.9366 81.0 116.934601 50.0 123.901901 24.0 125.899902 30.0 127.051804 16.0 131.072601 20.0 131.082703 492.0 131.090195 11.0 148.049194 63.0 156.077805 18.0 173.104401 266.0 176.045303 11.0 178.059799 999.0 195.086395 657.0 214.832794 38.0 215.031799 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343626 PEPMASS=749.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val-Phe (delta mass: 357.1705 Da; putative annotation: N/A; putative formula: C17H28NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:27:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343626 SCANS=22087 55.9981 12.0 67.387199 12.0 72.969803 12.0 79.493202 15.0 82.126999 16.0 107.198097 13.0 112.040001 16.0 127.050598 79.0 147.044403 87.0 164.071198 677.0 165.103806 25.0 166.087296 33.0 181.097504 15.0 198.123001 15.0 208.108994 402.0 209.093094 213.0 219.149902 16.0 226.119904 111.0 231.113205 23.0 264.437195 13.0 309.255615 16.0 330.183197 181.0 374.172913 999.0 436.739014 13.0 655.098328 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343627 PEPMASS=353.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 128.048 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_008:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343627 SCANS=22088 57.033699 276.0 58.741901 141.0 59.012798 999.0 71.012497 624.0 72.991898 491.0 73.028297 295.0 75.007698 725.0 80.9645 251.0 83.013199 238.0 85.028 744.0 87.007401 776.0 89.024498 216.0 97.028099 187.0 101.023201 355.0 103.0019 672.0 113.022797 649.0 115.000702 159.0 117.017899 239.0 127.039001 303.0 129.017807 597.0 301.110107 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343628 PEPMASS=207.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 28.9783 Da; putative annotation: N/A; putative formula: NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343628 SCANS=22089 159.8564 565.0 160.844193 738.0 163.040497 999.0 178.052094 869.0 179.033798 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343629 PEPMASS=300.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 132.0786 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S1_W1:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343629 SCANS=22090 85.064697 249.0 85.074097 40.0 108.0457 90.0 113.061096 46.0 122.059898 143.0 131.071701 999.0 138.056396 76.0 149.026093 26.0 150.027695 40.0 150.055893 502.0 150.064301 79.0 166.046204 111.0 168.0672 847.0 171.055298 113.0 228.091705 130.0 300.127411 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343630 PEPMASS=440.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 99.0692 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343630 SCANS=22091 59.0126 170.0 71.012604 219.0 73.028503 333.0 84.044403 122.0 89.023102 515.0 116.070198 281.0 126.090599 148.0 128.034302 212.0 138.091202 956.0 156.102203 999.0 193.801498 109.0 198.076401 167.0 200.0923 446.0 218.041595 117.0 222.7939 136.0 242.103607 135.0 248.437897 116.0 260.114105 282.0 334.115814 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343631 PEPMASS=1171.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 668.2563 Da; putative annotation: N/A; putative formula: C31H40N8O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343631 SCANS=22092 89.0243 308.0 99.045601 221.0 101.024597 170.0 112.987099 93.0 113.022797 180.0 113.059998 109.0 114.538902 38.0 119.033501 208.0 141.054306 61.0 143.034607 207.0 147.003006 110.0 151.030304 102.0 161.044296 239.0 166.052399 62.0 169.001007 80.0 178.057602 58.0 178.996902 48.0 179.057098 310.0 185.062698 76.0 186.995193 87.0 203.053101 257.0 205.007401 104.0 221.063995 106.0 226.113998 44.0 228.038895 42.0 239.111893 42.0 250.968399 58.0 255.063293 98.0 261.099915 120.0 281.092285 34.0 297.0737 52.0 303.107513 70.0 341.111603 49.0 363.0961 54.0 363.134186 46.0 405.144104 84.0 429.127411 61.0 454.050293 45.0 469.941986 70.0 485.15329 999.0 486.1315 68.0 495.018494 54.0 550.18927 68.0 584.862122 71.0 585.204285 608.0 586.19342 157.0 587.216675 40.0 594.083374 72.0 638.225098 55.0 836.257019 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343632 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 18.1297 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta16_7HRS_C_LIPID_072_NEG_24Mar16_Legolas_Mclass:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343632 SCANS=22093 112.094704 150.0 128.055801 102.0 138.148697 88.0 141.062393 280.0 167.165894 195.0 183.162003 425.0 184.194595 133.0 199.191101 232.0 209.079605 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343633 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 76.0314 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_064:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343633 SCANS=22094 53.700802 193.0 57.033401 687.0 59.012699 999.0 59.018299 211.0 71.012703 392.0 71.049103 247.0 72.991699 990.0 73.028801 528.0 83.049103 318.0 85.028503 453.0 87.007401 761.0 93.0317 211.0 95.048203 294.0 97.028397 512.0 99.043999 272.0 109.0644 556.0 111.0439 388.0 120.057602 241.0 121.063698 629.0 123.0439 442.0 125.023102 297.0 125.059196 397.0 135.080002 584.0 137.059402 447.0 137.095306 506.0 147.082199 225.0 149.060196 298.0 153.050507 239.0 163.0746 748.0 163.111496 600.0 165.053299 257.0 179.108002 235.0 189.090103 545.0 225.113098 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343634 PEPMASS=649.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 468.3083 Da; putative annotation: N/A; putative formula: C26H44O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343634 SCANS=22095 50.137199 22.0 53.251999 22.0 55.018002 18.0 57.0336 32.0 59.012901 591.0 69.033798 46.0 71.013 242.0 71.016899 12.0 71.0495 11.0 72.992401 44.0 73.028702 307.0 75.007896 21.0 81.034103 29.0 83.013199 16.0 83.049698 26.0 85.0289 217.0 86.000397 96.0 87.008202 243.0 87.044502 104.0 89.023903 133.0 97.028801 11.0 99.0084 21.0 99.0448 29.0 101.024002 147.0 103.039803 136.0 109.029297 26.0 113.024399 48.0 115.039902 252.0 119.034599 63.0 125.0242 16.0 127.031502 11.0 127.040001 117.0 131.034805 337.0 141.091904 937.0 143.034698 435.0 145.050293 210.0 159.102005 11.0 163.061005 592.0 169.123199 999.0 187.133606 59.0 189.040298 11.0 205.071503 730.0 215.164902 48.0 247.082108 165.0 291.108185 23.0 309.119507 12.0 339.252991 35.0 451.218109 503.0 479.24939 482.0 649.381226 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343635 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 74.0888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:9862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343635 SCANS=22096 56.530701 264.0 59.013199 987.0 60.314201 269.0 68.622704 345.0 71.013298 999.0 71.089302 336.0 74.080101 304.0 87.580002 308.0 89.024399 641.0 91.083199 301.0 91.911903 335.0 91.914398 418.0 98.496902 321.0 101.0243 512.0 101.542999 303.0 109.639801 302.0 112.985703 320.0 143.0354 426.0 153.492096 304.0 179.107895 603.0 183.684296 353.0 215.433395 345.0 225.324799 369.0 227.035507 401.0 230.300293 306.0 236.493195 327.0 252.190094 325.0 255.030304 355.0 275.029114 338.0 283.149994 381.0 284.032196 813.0 350.108887 365.0 406.637299 385.0 415.02951 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343636 PEPMASS=499.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 130.0791 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ131_neg_1:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343636 SCANS=22097 57.033501 250.0 59.012901 862.0 69.033699 361.0 72.992104 846.0 73.028397 434.0 75.007698 261.0 76.212997 241.0 81.033501 281.0 83.0495 322.0 85.028603 464.0 87.007896 422.0 95.048897 300.0 96.959 517.0 97.028603 289.0 101.0233 281.0 109.064796 264.0 111.044098 404.0 113.023499 519.0 115.039101 283.0 125.024002 375.0 139.0392 338.0 145.455505 231.0 147.080505 314.0 162.837799 294.0 163.076599 249.0 169.494507 237.0 173.096497 255.0 175.112793 274.0 191.107101 248.0 201.091202 327.0 203.107803 262.0 208.437302 254.0 221.096603 999.0 245.118103 307.0 305.139404 254.0 349.170105 306.0 455.16391 276.0 481.129211 341.0 485.607086 218.0 499.148193 893.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343637 PEPMASS=561.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 220.0117 Da; putative annotation: N/A; putative formula: C9H4N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_33_HILICneg:scan:13254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343637 SCANS=22098 59.014 583.0 71.014099 455.0 89.024498 839.0 101.025002 257.0 103.017998 208.0 105.588501 147.0 113.024803 347.0 116.973602 279.0 118.433899 143.0 140.1203 163.0 146.984406 147.0 221.066406 318.0 237.015305 254.0 267.491608 142.0 279.025085 569.0 380.887512 163.0 503.163086 999.0 561.115173 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343638 PEPMASS=427.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose (delta mass: 248.0322 Da; putative annotation: N/A; putative formula: C12H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343638 SCANS=22099 57.0336 294.0 59.012798 604.0 68.865097 156.0 71.012802 559.0 72.991997 577.0 73.028503 380.0 75.007599 335.0 78.984398 182.0 80.963997 299.0 81.033501 163.0 85.028297 650.0 87.007698 786.0 87.0439 187.0 89.023102 428.0 95.012497 169.0 96.4869 161.0 97.028099 303.0 99.044296 302.0 101.023201 273.0 103.002899 214.0 109.028603 208.0 110.9748 438.0 111.007301 286.0 111.044098 192.0 111.966003 183.0 113.023102 656.0 123.043701 202.0 125.024101 219.0 127.039497 191.0 128.658798 169.0 131.034302 180.0 161.045303 511.0 161.096298 217.0 163.075195 293.0 189.091095 340.0 201.092194 257.0 205.084595 209.0 220.377396 666.0 233.117798 296.0 261.233612 170.0 383.094391 317.0 427.074585 237.0 427.134888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343639 PEPMASS=290.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:2403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343639 SCANS=22100 50.028301 22.0 65.170097 26.0 67.770401 24.0 72.860802 26.0 74.024902 63.0 74.132301 25.0 75.539597 26.0 79.957703 243.0 80.965302 34.0 99.407799 28.0 108.022102 78.0 116.348 25.0 121.0299 32.0 123.0457 183.0 129.9729 43.0 130.938599 30.0 134.038193 248.0 135.045898 204.0 136.053299 55.0 139.885498 29.0 145.931595 34.0 145.968201 38.0 146.4216 29.0 149.061798 289.0 150.0569 25.0 151.064697 37.0 155.952499 40.0 165.057297 33.0 173.475403 99.0 175.845596 26.0 177.554001 27.0 193.051804 89.0 199.942093 40.0 199.999603 30.0 205.135498 26.0 210.078598 999.0 214.862396 55.0 216.088699 32.0 224.805496 25.0 229.019104 250.0 237.256805 28.0 245.013702 130.0 253.943298 27.0 290.036011 911.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343640 PEPMASS=415.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 220.058 Da; putative annotation: N/A; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_C9_658:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343640 SCANS=22101 51.229599 11.0 57.033699 41.0 59.013 34.0 67.018303 62.0 68.3936 11.0 71.013298 16.0 75.008102 86.0 75.0327 11.0 84.803902 14.0 85.028999 27.0 87.008301 354.0 88.256104 11.0 99.0084 20.0 111.008698 999.0 115.5755 13.0 129.019302 48.0 132.144196 13.0 157.050705 148.0 165.931396 13.0 173.009201 95.0 195.050903 385.0 219.050903 735.0 298.461487 17.0 376.782715 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343641 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 128.0386 Da; putative annotation: N/A; putative formula: C6H9OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343641 SCANS=22102 57.033501 279.0 59.012798 762.0 71.012802 576.0 72.992104 473.0 73.028503 295.0 75.007698 688.0 80.964203 372.0 83.012802 229.0 85.028503 999.0 87.007797 603.0 89.023399 217.0 95.012703 233.0 95.049301 181.0 97.028503 187.0 99.007797 560.0 99.044197 205.0 101.023399 431.0 109.028503 208.0 110.023697 208.0 111.007698 201.0 111.044098 191.0 112.015602 195.0 112.039398 335.0 113.023499 913.0 121.064903 197.0 123.044197 226.0 124.039398 225.0 125.023598 227.0 127.039101 453.0 137.059692 224.0 138.055099 262.0 143.034302 225.0 157.050003 260.0 163.075897 198.0 173.096603 224.0 174.955399 239.0 175.112305 224.0 177.076096 541.0 177.091507 194.0 191.1073 302.0 209.044907 230.0 217.087006 228.0 217.123703 193.0 218.118103 202.0 234.112701 182.0 235.097198 217.0 261.111298 206.0 322.0914 204.0 323.07489 234.0 323.11441 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343642 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 300.1369 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343642 SCANS=22103 57.033699 395.0 59.012798 875.0 71.012901 392.0 72.992203 700.0 73.028603 999.0 75.007896 557.0 83.012901 255.0 83.049301 211.0 85.028503 227.0 87.007797 323.0 95.049301 180.0 97.028603 556.0 99.008003 334.0 99.044197 282.0 101.023598 296.0 109.028397 193.0 111.044502 296.0 112.984901 229.0 113.024002 184.0 115.039703 190.0 115.919899 211.0 116.927399 210.0 121.065002 189.0 123.044701 301.0 125.023598 333.0 125.059799 213.0 127.039398 213.0 129.0186 212.0 139.039398 288.0 139.0755 230.0 151.039597 397.0 151.0755 231.0 153.055206 196.0 161.059692 215.0 165.055206 426.0 175.038803 198.0 175.076904 254.0 189.090195 199.0 218.963303 889.0 218.989502 257.0 229.123993 223.0 231.102097 182.0 269.118805 241.0 299.128113 207.0 299.163391 195.0 303.157104 329.0 313.145905 265.0 419.170197 212.0 463.163788 325.0 495.181702 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343643 PEPMASS=461.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.0161 Da; putative annotation: N/A; putative formula: C10H19O-1PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343643 SCANS=22104 51.066601 42.0 57.5849 44.0 59.012699 111.0 68.988998 41.0 71.012703 228.0 78.957901 211.0 81.1707 55.0 88.370903 63.0 89.023399 120.0 91.031197 40.0 101.0233 177.0 102.3797 40.0 108.625 48.0 113.023201 117.0 119.033897 161.0 125.701401 41.0 151.002701 152.0 161.044495 227.0 175.024704 42.0 175.223602 43.0 178.997803 179.0 179.055298 138.0 180.886505 47.0 184.3293 46.0 187.378296 48.0 190.294693 48.0 196.737701 50.0 216.329697 136.0 231.0289 53.0 234.724503 45.0 257.04071 46.0 260.764404 47.0 261.461395 52.0 293.480804 47.0 299.018402 51.0 303.506104 84.0 317.029785 120.0 339.855408 51.0 386.863586 51.0 415.233612 390.0 461.071899 999.0 461.193207 91.0 461.238403 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343644 PEPMASS=239.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dicloran (delta mass: 34.0842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343644 SCANS=22105 88.816399 727.0 100.089897 34.0 110.931999 30.0 132.0495 11.0 138.941696 12.0 150.765396 86.0 151.278107 18.0 153.123001 16.0 168.944595 119.0 170.005707 24.0 173.057404 68.0 178.146896 16.0 179.059998 29.0 182.946304 15.0 195.011093 112.0 197.075897 23.0 204.9552 999.0 205.5672 22.0 213.048203 26.0 214.009598 24.0 222.952194 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343645 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 246.1194 Da; putative annotation: N/A; putative formula: C14H18N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:7811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343645 SCANS=22106 51.549198 19.0 57.513401 22.0 59.013802 156.0 64.251404 19.0 70.178497 25.0 70.1819 96.0 71.013702 95.0 83.049896 21.0 89.024399 108.0 96.960197 21.0 99.926102 32.0 101.0243 54.0 119.034698 43.0 133.029404 48.0 134.037201 376.0 135.040894 28.0 139.427795 21.0 149.060699 512.0 149.071503 41.0 150.064301 46.0 161.0242 75.0 193.050201 999.0 194.054398 79.0 199.078705 29.0 215.107697 52.0 256.998291 23.0 259.097687 65.0 289.931885 23.0 402.437408 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343646 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343646 SCANS=22107 57.034801 658.0 59.014099 525.0 71.0131 213.0 71.049202 75.0 72.992401 168.0 73.0289 524.0 83.049896 72.0 85.029099 109.0 85.065804 229.0 87.008904 999.0 87.044998 123.0 89.024803 167.0 97.029404 98.0 97.066299 503.0 99.045303 113.0 101.060898 73.0 111.045601 75.0 112.016701 87.0 113.025101 157.0 113.061096 252.0 115.040497 72.0 115.0765 69.0 125.060699 107.0 125.097298 133.0 127.0401 88.0 127.076401 94.0 129.056107 751.0 129.092606 229.0 139.076706 71.0 141.092407 67.0 143.071304 141.0 143.107803 131.0 145.123505 75.0 159.066498 89.0 169.086807 162.0 173.119003 159.0 183.102005 126.0 185.082001 257.0 187.098297 268.0 197.080795 67.0 201.112106 76.0 213.575806 136.0 217.107803 132.0 227.093201 252.0 227.128296 113.0 244.907501 92.0 245.062103 73.0 245.102402 898.0 245.138596 865.0 245.175201 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343647 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 142.0626 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343647 SCANS=22108 53.285702 90.0 59.012501 528.0 69.262001 635.0 71.012497 224.0 73.028198 399.0 79.305298 84.0 83.890999 82.0 85.028099 119.0 93.0336 109.0 96.777802 180.0 100.174896 92.0 107.5709 84.0 111.043602 135.0 125.409401 87.0 135.081207 93.0 139.074203 99.0 141.054001 260.0 167.020798 92.0 185.080704 503.0 199.060593 94.0 227.0336 119.0 229.071198 999.0 319.082886 396.0 319.140015 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343648 PEPMASS=271.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 106.0057 Da; putative annotation: N/A; putative formula: C6H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343648 SCANS=22109 85.027901 178.0 97.027802 11.0 101.022797 100.0 103.038498 40.0 129.017899 999.0 141.018295 16.0 147.028595 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343649 PEPMASS=670.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 509.25 Da; putative annotation: N/A; putative formula: C24H31N9O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_RA9_01_8259:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343649 SCANS=22110 71.012497 61.0 75.013901 158.0 85.029404 403.0 97.030098 91.0 99.008904 159.0 101.023003 354.0 113.023804 366.0 125.018898 102.0 129.0215 224.0 131.037201 255.0 143.039001 120.0 156.0298 155.0 157.015503 89.0 161.045502 999.0 165.054993 64.0 179.057999 170.0 181.050095 883.0 195.072998 120.0 205.068604 117.0 215.054092 111.0 221.065506 762.0 291.071686 148.0 300.154114 56.0 343.0979 298.0 344.105713 69.0 381.02829 55.0 386.042603 56.0 466.777496 57.0 467.254913 54.0 473.355011 44.0 536.991516 87.0 559.001709 102.0 587.378174 80.0 624.281128 139.0 633.724426 60.0 647.277588 81.0 647.785583 165.0 669.217224 307.0 670.206482 110.0 670.38562 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343650 PEPMASS=585.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 394.1014 Da; putative annotation: N/A; putative formula: C17H18N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8372:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343650 SCANS=22111 88.808701 15.0 117.035103 71.0 119.046997 94.0 147.044495 999.0 147.113907 52.0 163.039093 304.0 179.046402 51.0 185.022995 61.0 191.032501 365.0 233.031601 36.0 312.877502 27.0 355.098389 32.0 517.126221 333.0 549.276611 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343651 PEPMASS=709.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 43.8936 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-14-ESIneg_01_30838:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343651 SCANS=22112 72.132599 48.0 79.958099 53.0 89.0242 110.0 96.9599 610.0 97.533699 66.0 101.023697 177.0 130.682098 151.0 143.047806 64.0 167.049698 56.0 179.055405 106.0 197.054306 75.0 210.082596 67.0 233.069794 78.0 254.077896 82.0 255.075897 64.0 255.814102 75.0 272.087585 55.0 272.797485 90.0 273.760406 78.0 304.064087 72.0 306.075012 381.0 306.958099 74.0 308.067688 55.0 338.056213 104.0 347.108398 66.0 366.896088 82.0 383.114594 147.0 485.153198 118.0 547.032288 86.0 610.801697 64.0 611.144226 999.0 611.416199 83.0 612.149475 286.0 612.462219 104.0 613.143982 128.0 613.282288 48.0 613.783813 68.0 614.775818 51.0 615.006104 82.0 664.415405 64.0 665.172119 68.0 665.211792 798.0 665.73877 64.0 665.860107 49.0 666.218506 118.0 666.612671 51.0 667.215271 78.0 668.015381 71.0 708.933105 64.0 709.107605 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343652 PEPMASS=198.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S2_W1:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343652 SCANS=22113 59.015999 179.0 94.029602 377.0 108.044098 444.0 122.063698 515.0 126.0392 349.0 137.024506 364.0 138.029297 411.0 150.057098 999.0 153.064301 384.0 154.073105 386.0 198.023895 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343653 PEPMASS=556.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 363.1173 Da; putative annotation: N/A; putative formula: C15H25NO5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_007:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343653 SCANS=22114 53.245499 82.0 55.017899 96.0 59.012699 217.0 71.012604 312.0 73.028503 226.0 83.012703 169.0 85.028397 148.0 89.023102 214.0 101.022697 741.0 103.038803 93.0 113.022797 589.0 115.001999 239.0 117.017502 263.0 127.038399 166.0 157.013 241.0 159.029602 125.0 175.023407 212.0 207.049301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343654 PEPMASS=503.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343654 SCANS=22115 78.959396 72.0 85.031197 164.0 89.026901 175.0 96.969803 270.0 97.027603 88.0 99.011002 59.0 101.027397 380.0 113.023499 566.0 119.0355 234.0 131.041595 186.0 145.098297 205.0 155.079102 74.0 161.047104 365.0 161.057205 150.0 176.932693 177.0 179.0578 396.0 187.110001 61.0 194.945297 103.0 198.902405 94.0 217.119598 262.0 221.065201 999.0 231.119202 68.0 245.033295 70.0 260.009094 72.0 263.071014 96.0 271.018707 98.0 277.041199 74.0 300.839996 231.0 307.152405 675.0 341.098114 55.0 349.059113 83.0 367.062012 255.0 374.153412 215.0 374.868988 115.0 383.096588 87.0 383.128113 478.0 387.068207 87.0 402.788788 652.0 402.816101 134.0 413.184906 90.0 420.769501 91.0 420.788788 289.0 420.80719 61.0 425.134796 275.0 438.745789 93.0 456.827301 158.0 478.765686 130.0 503.133514 166.0 503.171692 299.0 503.206909 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343655 PEPMASS=485.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 292.059 Da; putative annotation: N/A; putative formula: C7H12N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343655 SCANS=22116 57.033699 396.0 59.012901 841.0 71.013 349.0 72.992302 829.0 73.028603 355.0 79.956497 265.0 80.964302 530.0 83.049301 237.0 85.028603 568.0 87.007896 765.0 95.0494 334.0 96.959396 501.0 97.028702 388.0 97.065201 281.0 99.008102 348.0 99.044403 260.0 101.023499 341.0 109.065002 363.0 111.044197 426.0 113.023598 368.0 115.039101 315.0 121.065102 368.0 123.044296 355.0 123.080597 243.0 125.023598 320.0 125.059799 251.0 135.044205 229.0 135.080795 317.0 137.060196 347.0 139.0392 331.0 147.080902 288.0 149.096497 244.0 151.075897 239.0 161.059799 232.0 161.096695 283.0 163.075806 292.0 165.054504 245.0 173.096802 248.0 175.025696 242.0 175.076401 338.0 177.091705 241.0 189.091507 315.0 203.107697 290.0 203.143997 237.0 229.123306 336.0 247.134293 256.0 317.102905 226.0 335.114288 278.0 441.1409 383.0 485.132599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343656 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 2.3754 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S051:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343656 SCANS=22117 101.023201 82.0 103.040398 17.0 113.025398 87.0 128.033401 193.0 131.033401 19.0 143.033295 39.0 157.034607 41.0 179.051804 32.0 181.070206 88.0 191.052795 23.0 195.064102 46.0 239.071899 25.0 339.033997 418.0 339.093201 999.0 340.047607 120.0 340.115387 150.0 341.092102 418.0 341.117889 90.0 342.071686 90.0 343.069305 75.0 343.124115 843.0 344.133087 91.0 345.090393 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343657 PEPMASS=888.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 709.4123 Da; putative annotation: N/A; putative formula: C32H55N9O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SPC-WM_n:scan:4833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343657 SCANS=22118 76.868301 212.0 79.915802 190.0 88.0989 188.0 89.023499 999.0 101.023598 901.0 113.023697 934.0 119.034103 394.0 143.0345 360.0 152.995895 276.0 161.046005 224.0 178.882797 281.0 191.204407 209.0 195.123398 214.0 196.894302 645.0 221.707306 201.0 234.911301 217.0 281.248993 345.0 283.266296 412.0 305.042389 578.0 362.298401 224.0 542.225586 221.0 561.086426 237.0 564.535217 356.0 631.991516 224.0 784.436401 302.0 888.63678 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343658 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 2.3606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S051:scan:7378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343658 SCANS=22119 113.025398 112.0 121.028999 58.0 154.063004 65.0 170.035797 68.0 190.998093 73.0 227.080597 79.0 259.095398 85.0 269.12851 86.0 277.080505 87.0 287.070892 356.0 288.034302 398.0 293.116608 270.0 295.070587 180.0 303.06839 774.0 328.1409 475.0 329.084686 95.0 329.107697 286.0 329.14621 999.0 331.099609 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343659 PEPMASS=573.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 422.1425 Da; putative annotation: N/A; putative formula: C22H24N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343659 SCANS=22120 59.012699 606.0 63.431499 341.0 71.013 452.0 73.028503 483.0 83.012497 443.0 101.023399 815.0 113.023903 485.0 133.048706 395.0 168.733505 343.0 175.059799 879.0 180.458496 410.0 182.206802 412.0 185.107193 406.0 220.569 999.0 319.671295 396.0 351.129395 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343660 PEPMASS=1044.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 865.6976 Da; putative annotation: N/A; putative formula: C59H87N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343660 SCANS=22121 89.023499 922.0 97.0289 115.0 101.023399 999.0 113.023399 635.0 119.034302 310.0 143.033905 250.0 149.353897 103.0 159.209106 93.0 161.044998 209.0 179.055603 236.0 221.082794 124.0 305.02829 204.0 305.065887 223.0 316.955505 102.0 415.4599 109.0 582.269775 127.0 674.643921 224.0 683.347229 135.0 957.994019 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343661 PEPMASS=265.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 59.0105 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:10785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343661 SCANS=22122 89.038597 17.0 105.037804 136.0 122.061501 29.0 133.025101 225.0 133.033997 41.0 134.035797 82.0 177.016907 71.0 203.1465 25.0 206.057297 999.0 221.078995 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343662 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 103.03 Da; putative annotation: N/A; putative formula: C2H6N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:12212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343662 SCANS=22123 91.019699 12.0 91.055702 115.0 107.051903 53.0 108.021004 26.0 123.044601 56.0 124.013199 14.0 134.034698 243.0 135.043594 999.0 149.057907 101.0 160.841095 81.0 163.038406 122.0 181.092194 17.0 193.069107 106.0 208.056396 73.0 209.059204 92.0 210.070496 267.0 211.079102 148.0 224.082108 95.0 225.083206 143.0 225.096603 95.0 226.100494 827.0 241.126602 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343663 PEPMASS=305.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 153.1725 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P65:scan:6345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343663 SCANS=22124 134.063004 634.0 141.632996 85.0 197.432098 85.0 207.479004 85.0 212.776703 85.0 260.201111 204.0 260.780701 85.0 260.906403 85.0 288.43631 265.0 305.185913 412.0 305.213593 829.0 305.2164 999.0 305.241394 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343664 PEPMASS=290.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run835:scan:5090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343664 SCANS=22125 71.013496 13.0 75.012398 26.0 77.028099 10.0 101.024101 34.0 108.042397 584.0 128.035294 999.0 168.065994 15.0 170.046005 79.0 192.065796 12.0 200.056503 787.0 208.098495 40.0 212.056595 32.0 230.066895 53.0 242.066406 13.0 254.066895 33.0 272.078308 40.0 290.0896 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343665 PEPMASS=354.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 175.1719 Da; putative annotation: N/A; putative formula: C13H21NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:7308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343665 SCANS=22126 50.9813 108.0 60.462898 104.0 65.847198 110.0 71.013397 317.0 74.0215 107.0 87.5438 111.0 89.0242 709.0 89.231499 106.0 101.0242 141.0 102.881699 108.0 113.012299 113.0 113.0242 222.0 136.317093 112.0 141.598694 106.0 143.034195 134.0 145.200302 115.0 155.071106 564.0 161.045197 277.0 173.962296 188.0 184.133606 163.0 188.772202 130.0 207.971802 386.0 221.996201 111.0 242.176498 178.0 243.650604 130.0 246.619904 111.0 264.157104 152.0 274.713715 120.0 292.190613 152.0 292.227692 161.0 310.901886 187.0 333.606293 118.0 354.203003 999.0 354.2276 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343666 PEPMASS=240.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 91.0352 Da; putative annotation: N/A; putative formula: CH5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D53_NEG:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343666 SCANS=22127 50.491199 181.0 51.676399 207.0 66.906502 199.0 71.013496 999.0 71.928101 193.0 72.016701 502.0 86.723701 237.0 89.023697 838.0 90.0271 380.0 101.023598 480.0 102.027199 281.0 113.024101 313.0 114.0271 364.0 119.034203 270.0 120.037498 263.0 139.025497 235.0 149.829498 202.0 150.052704 194.0 150.190704 199.0 152.703201 200.0 155.558304 235.0 164.182205 209.0 169.599899 271.0 176.408493 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343667 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 268.0945 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29RZM_BESC-331-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run548:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343667 SCANS=22128 71.013702 64.0 73.568199 15.0 83.601898 18.0 83.884201 17.0 84.993103 16.0 89.024399 449.0 101.0243 80.0 113.024597 50.0 119.035004 120.0 123.045303 82.0 130.694 15.0 131.035294 24.0 141.998001 16.0 143.035202 39.0 147.891098 15.0 147.899506 32.0 147.908096 43.0 147.917694 55.0 147.926193 28.0 147.936401 24.0 147.945099 18.0 153.055695 76.0 161.0383 30.0 161.045593 581.0 161.082108 61.0 162.8255 16.0 173.497894 26.0 174.955902 45.0 179.056107 311.0 194.747696 17.0 199.658295 17.0 202.078796 794.0 202.095901 116.0 202.100693 99.0 237.958801 16.0 285.098114 999.0 285.112091 19.0 285.116486 35.0 323.098511 117.0 441.779785 17.0 447.115112 67.0 447.151306 153.0 447.186798 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343668 PEPMASS=563.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 402.1167 Da; putative annotation: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one; putative formula: C17H22O11)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343668 SCANS=22129 71.012398 196.0 71.529198 16.0 73.028 162.0 74.158798 15.0 74.361397 17.0 83.012398 43.0 85.028198 96.0 89.023102 69.0 95.012299 23.0 96.877502 19.0 97.028099 168.0 99.007401 324.0 99.043602 50.0 101.023003 388.0 113.023201 152.0 125.023102 905.0 127.050003 26.0 128.034195 37.0 131.033798 37.0 143.033905 43.0 159.029099 28.0 160.041595 20.0 161.044403 185.0 190.053604 30.0 191.054596 49.0 203.054901 53.0 287.079102 21.0 293.088593 34.0 401.107513 32.0 419.11969 999.0 433.441406 22.0 461.130402 285.0 501.161407 57.0 563.164978 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343669 PEPMASS=926.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 765.4082 Da; putative annotation: N/A; putative formula: C35H63N3O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343669 SCANS=22130 68.260597 187.0 71.012398 185.0 73.028099 162.0 83.0121 54.0 89.022903 104.0 90.938904 53.0 97.028 118.0 101.023102 966.0 103.038696 76.0 113.023102 60.0 137.266907 58.0 143.033798 199.0 161.044601 999.0 163.060806 312.0 201.110199 51.0 205.070694 104.0 235.589493 51.0 247.082306 471.0 325.114594 185.0 325.71991 55.0 401.122589 86.0 440.2146 58.0 632.869873 57.0 926.450623 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343670 PEPMASS=366.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 187.0853 Da; putative annotation: N/A; putative formula: C9H17NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_13_HILICneg:scan:10520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343670 SCANS=22131 48.514599 239.0 49.0616 195.0 49.2369 189.0 59.014 599.0 69.2528 229.0 75.411499 218.0 89.024498 296.0 101.023903 274.0 109.030403 212.0 119.035103 307.0 124.007301 327.0 156.066895 212.0 179.055496 282.0 187.239899 216.0 224.918106 235.0 330.315704 234.0 366.157501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343671 PEPMASS=572.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 379.1247 Da; putative annotation: N/A; putative formula: C15H21N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343671 SCANS=22132 59.013 224.0 66.741402 83.0 71.013 123.0 72.992203 377.0 77.814796 92.0 89.023499 171.0 101.712799 120.0 113.023201 269.0 128.034302 999.0 185.056702 156.0 188.0923 462.0 193.033997 208.0 238.080795 106.0 239.067093 302.0 239.921402 116.0 306.201385 130.0 337.077393 178.0 355.086914 117.0 428.174988 120.0 572.19043 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343672 PEPMASS=311.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 116.0107 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343672 SCANS=22133 57.354 46.0 59.012798 144.0 61.664101 40.0 62.636501 43.0 68.674301 44.0 71.0131 96.0 71.8927 38.0 72.371101 46.0 72.992302 132.0 73.028503 66.0 73.047997 41.0 75.007797 132.0 85.028503 47.0 87.007797 666.0 89.023697 113.0 96.968399 54.0 99.007599 124.0 100.848099 40.0 101.024101 53.0 105.9459 39.0 111.008003 68.0 113.023201 49.0 115.002403 67.0 117.018097 81.0 128.033798 63.0 129.018402 135.0 130.997498 236.0 133.013397 268.0 135.029205 154.0 146.0439 48.0 191.019394 135.0 195.050903 744.0 195.069901 91.0 237.061295 61.0 267.071594 79.0 311.061615 999.0 311.22171 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343673 PEPMASS=224.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 135.7356 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:3834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343673 SCANS=22134 58.005402 64.0 58.0056 89.0 58.005798 76.0 59.012901 84.0 59.0131 164.0 59.013302 244.0 59.013599 231.0 59.013802 145.0 59.014 65.0 71.012604 80.0 71.012901 282.0 71.013199 608.0 71.013397 958.0 71.013702 999.0 71.014 660.0 71.014297 332.0 71.014603 95.0 72.992302 66.0 72.992599 122.0 72.992897 171.0 72.993103 146.0 72.993401 88.0 78.917999 86.0 78.918297 174.0 78.918602 265.0 78.918999 257.0 78.919296 163.0 78.919601 76.0 80.915802 196.0 80.916199 467.0 80.916496 759.0 80.916901 850.0 80.917198 587.0 80.917503 312.0 80.9179 95.0 89.023399 136.0 89.023804 290.0 89.0242 454.0 89.024597 464.0 89.025002 303.0 89.025398 150.0 96.959396 118.0 96.959801 182.0 96.960297 180.0 96.960701 116.0 113.024399 76.0 224.7612 109.0 224.762802 153.0 224.764404 131.0 224.766006 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343674 PEPMASS=749.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 408.06 Da; putative annotation: N/A; putative formula: C12H18N4O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:5964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343674 SCANS=22135 73.027298 250.0 77.848297 107.0 89.017998 125.0 97.028503 250.0 101.022499 500.0 119.029099 250.0 141.010406 107.0 151.396805 107.0 161.039307 999.0 161.465805 107.0 162.213104 107.0 179.049805 812.0 181.743393 107.0 221.063797 250.0 227.076096 107.0 263.070099 375.0 281.093903 375.0 286.137512 107.0 292.140503 107.0 305.091492 107.0 309.044189 107.0 311.070892 107.0 313.174011 107.0 325.170013 107.0 329.020813 107.0 341.116486 250.0 381.003693 107.0 407.036499 125.0 407.192413 125.0 410.998596 107.0 413.218292 107.0 431.053497 107.0 442.966705 107.0 465.022614 107.0 467.076599 250.0 496.226807 107.0 526.958984 107.0 551.17572 107.0 590.9953 107.0 639.017029 107.0 651.135193 107.0 658.929688 107.0 683.51709 107.0 689.202026 107.0 727.86853 107.0 749.025696 107.0 749.225708 107.0 749.425781 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343675 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 42.0124 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:5445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343675 SCANS=22136 59.0163 108.0 78.955597 999.0 96.969803 108.0 111.015297 93.0 114.038597 93.0 120.966301 108.0 121.842697 93.0 132.987396 93.0 134.986694 93.0 138.975296 217.0 143.074097 93.0 148.082901 93.0 174.986099 93.0 196.582596 93.0 198.637207 93.0 222.997192 93.0 225.022797 108.0 240.006607 93.0 241.015793 542.0 241.212204 217.0 248.962997 217.0 254.959305 93.0 255.233093 93.0 301.056 217.0 301.1633 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343676 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_080:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343676 SCANS=22137 56.617298 369.0 57.033798 555.0 59.012901 999.0 62.7845 364.0 71.013702 347.0 72.992302 831.0 83.049599 434.0 85.028297 598.0 87.008102 435.0 97.028099 501.0 99.044098 434.0 109.064499 462.0 121.064201 571.0 123.043602 544.0 123.080597 518.0 137.058395 437.0 137.096207 588.0 165.089996 550.0 179.068405 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343677 PEPMASS=331.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 242.1524 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_6_T10_NEG:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343677 SCANS=22138 55.018299 107.0 57.033501 93.0 57.033901 124.0 57.034302 97.0 58.005299 92.0 59.012402 121.0 59.012901 211.0 59.013302 272.0 59.013699 209.0 59.014198 122.0 71.011703 111.0 71.012199 383.0 71.012802 709.0 71.013397 999.0 71.013901 857.0 71.014503 519.0 71.015099 209.0 72.991798 147.0 72.992401 230.0 72.992996 232.0 72.993599 152.0 73.028603 155.0 73.029198 201.0 73.0298 159.0 73.030403 93.0 83.013397 119.0 83.014099 125.0 85.027603 123.0 85.028297 257.0 85.029099 396.0 85.0298 387.0 85.030602 249.0 85.031303 120.0 87.009102 99.0 87.045303 91.0 89.023003 125.0 89.023804 208.0 89.024597 239.0 89.025398 166.0 101.022499 247.0 101.023399 423.0 101.024399 524.0 101.025398 389.0 101.026299 221.0 113.021698 101.0 113.022903 206.0 113.024002 318.0 113.0252 312.0 113.026299 197.0 113.027397 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343678 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 224.1416 Da; putative annotation: N/A; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G9:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343678 SCANS=22139 50.053101 88.0 57.033798 189.0 59.013199 999.0 73.029099 349.0 83.049797 222.0 83.852997 96.0 85.029198 433.0 87.0448 484.0 97.029503 107.0 99.044998 346.0 99.744499 105.0 101.060501 109.0 111.046097 128.0 111.082199 132.0 113.0242 185.0 113.060204 140.0 115.040398 208.0 118.464203 108.0 125.060799 442.0 125.097397 317.0 127.647102 98.0 171.103394 164.0 187.097305 655.0 189.783493 111.0 197.120102 213.0 209.1194 135.0 297.172394 149.0 301.83371 131.0 357.189087 672.0 357.230988 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343679 PEPMASS=485.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 116.0627 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ150_neg_1:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343679 SCANS=22140 57.033699 314.0 59.012798 746.0 69.033501 212.0 71.012901 351.0 72.992203 627.0 73.028702 545.0 75.007698 211.0 80.964203 208.0 83.0494 243.0 85.028503 458.0 87.007896 625.0 95.0495 230.0 96.959099 251.0 97.064903 224.0 99.007401 262.0 99.044296 245.0 101.023697 222.0 109.065002 279.0 111.044197 354.0 113.023499 324.0 115.038902 202.0 116.927803 199.0 121.065002 284.0 123.080704 314.0 125.023697 195.0 125.059898 271.0 133.065399 213.0 137.059998 196.0 139.039597 248.0 139.075104 191.0 141.055298 192.0 149.059998 267.0 149.096695 212.0 151.076202 330.0 153.091293 190.0 163.076096 224.0 165.055405 232.0 165.091904 259.0 175.112305 227.0 189.127197 209.0 193.087402 240.0 203.143997 211.0 225.080704 293.0 291.161011 230.0 335.151001 199.0 379.134186 220.0 423.168793 255.0 441.135406 239.0 467.157013 254.0 485.127899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343680 PEPMASS=402.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fumaritine N-oxide (delta mass: 32.0256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:7194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343680 SCANS=22141 58.7136 38.0 59.754501 39.0 69.795898 37.0 72.501198 39.0 80.095001 41.0 81.006699 36.0 81.738098 36.0 107.043404 39.0 131.220703 36.0 146.609894 41.0 192.163803 43.0 192.477097 47.0 216.908798 84.0 229.524796 41.0 236.028702 43.0 250.160004 41.0 282.077087 97.0 283.084595 145.0 284.093109 104.0 296.092896 99.0 310.108307 180.0 311.116302 496.0 315.073792 46.0 355.105011 81.0 370.129486 999.0 402.086395 69.0 402.153992 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343681 PEPMASS=344.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 148.121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343681 SCANS=22142 60.297401 18.0 61.474998 16.0 65.7052 17.0 72.4785 18.0 86.256798 22.0 87.879097 18.0 92.062599 49.0 109.016899 206.0 116.071899 165.0 127.0513 28.0 128.035797 43.0 129.103394 539.0 152.071594 98.0 183.114594 53.0 196.061493 999.0 209.093704 40.0 215.617203 23.0 226.120193 72.0 227.103806 174.0 276.152008 27.0 282.183289 72.0 311.200409 24.0 326.136292 37.0 326.171387 381.0 326.208099 29.0 344.182587 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343682 PEPMASS=546.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 251.0644 Da; putative annotation: N/A; putative formula: C3H10N9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343682 SCANS=22143 58.868301 164.0 59.013199 489.0 70.2034 147.0 71.013298 479.0 76.589699 167.0 89.0242 999.0 91.915199 302.0 92.582199 164.0 98.029404 153.0 101.024597 333.0 104.466202 151.0 113.024597 459.0 119.035103 502.0 189.093002 643.0 295.133514 981.0 357.786804 240.0 389.322113 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343683 PEPMASS=790.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.9752 Da; putative annotation: N/A; putative formula: C23H17N7O2S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:7667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343683 SCANS=22144 71.012398 421.0 72.991699 263.0 73.028198 77.0 74.0233 149.0 75.007301 507.0 79.955902 307.0 80.963699 73.0 85.028 730.0 87.007301 180.0 89.022903 131.0 92.926498 80.0 95.012398 132.0 96.958702 870.0 99.007301 196.0 100.039001 86.0 101.022903 71.0 102.955399 173.0 103.002197 102.0 112.9842 309.0 113.023003 999.0 115.001999 80.0 117.018097 73.0 118.964897 183.0 124.006104 80.0 129.018204 72.0 146.960098 257.0 154.9953 77.0 158.117599 529.0 158.977203 75.0 164.926193 80.0 174.9552 428.0 175.023697 208.0 193.034607 103.0 200.128494 407.0 256.086914 88.0 284.081787 141.0 329.159698 78.0 335.222107 507.0 336.224915 119.0 355.156708 98.0 369.173187 105.0 397.169189 75.0 420.242004 193.0 448.274994 105.0 464.301392 91.0 465.177399 92.0 483.261108 102.0 509.279297 98.0 511.254089 105.0 672.30658 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343684 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 96.0207 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343684 SCANS=22145 71.013496 101.0 72.993797 103.0 85.029099 56.0 87.009598 37.0 99.007797 231.0 101.021599 79.0 111.009804 402.0 113.026299 376.0 125.024101 66.0 129.018799 631.0 129.030396 45.0 131.041107 158.0 141.013397 72.0 141.020996 356.0 143.026505 24.0 143.035202 157.0 159.030106 999.0 171.035797 129.0 201.034805 158.0 201.047897 186.0 229.021606 30.0 229.300903 120.0 229.466705 150.0 229.705994 90.0 229.921906 229.0 230.106003 30.0 231.5784 120.0 231.8284 120.0 232.041 90.0 232.433502 60.0 232.641098 120.0 233.946594 60.0 243.050507 439.0 261.062988 798.0 261.078705 64.0 303.064209 103.0 321.091003 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343685 PEPMASS=638.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl indole-4-carboxylate (delta mass: 464.3152 Da; putative annotation: N/A; putative formula: C28H40N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_9:scan:3398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343685 SCANS=22146 115.038696 838.0 116.046402 967.0 126.780296 107.0 154.998703 107.0 169.751801 107.0 209.246307 107.0 253.985703 107.0 302.719208 107.0 448.396515 107.0 481.325806 677.0 578.325684 387.0 578.348694 473.0 578.348694 827.0 578.348694 999.0 578.352478 473.0 578.352478 516.0 578.360107 591.0 578.360107 655.0 579.327393 558.0 579.338806 279.0 579.346497 698.0 579.350281 494.0 625.949219 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343686 PEPMASS=301.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 122.9628 Da; putative annotation: N/A; putative formula: CHNO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343686 SCANS=22147 79.955902 75.0 80.963799 18.0 93.033302 14.0 96.958603 22.0 131.049103 20.0 135.0439 70.0 149.059296 31.0 159.044296 74.0 161.023697 31.0 162.031601 33.0 175.040207 10.0 177.054901 294.0 178.050201 999.0 191.033798 11.0 203.0345 14.0 217.071701 21.0 221.057999 258.0 221.081299 42.0 241.051193 11.0 268.038391 14.0 285.134705 14.0 301.012512 119.0 301.16571 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343687 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 278.0941 Da; putative annotation: N/A; putative formula: C18H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343687 SCANS=22148 51.3311 312.0 51.964802 389.0 52.651699 313.0 59.0131 999.0 71.013298 471.0 86.932999 393.0 89.023903 647.0 90.824097 366.0 101.0243 634.0 116.128998 403.0 129.474106 443.0 136.018097 406.0 138.114197 428.0 152.572998 400.0 157.352203 408.0 176.0392 373.0 195.173996 361.0 199.3573 435.0 211.077103 433.0 225.090302 484.0 285.944214 478.0 479.042511 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343688 PEPMASS=332.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 170.1062 Da; putative annotation: N/A; putative formula: C8H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:75:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343688 SCANS=22149 73.040901 26.0 75.148499 24.0 92.051399 164.0 109.157402 26.0 130.087708 45.0 134.061493 332.0 135.3423 37.0 139.088303 29.0 144.045105 999.0 146.024399 346.0 148.039902 226.0 158.959503 26.0 185.128098 41.0 235.093307 31.0 242.150803 114.0 316.967896 28.0 332.161591 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343689 PEPMASS=445.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 243.1569 Da; putative annotation: N/A; putative formula: C13H26NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run128:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343689 SCANS=22150 101.024498 94.0 117.034698 278.0 161.024597 220.0 161.045807 115.0 165.055801 150.0 202.078796 999.0 202.100998 112.0 285.170593 122.0 377.197113 354.0 401.145386 175.0 401.254303 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343690 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 236.1778 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343690 SCANS=22151 57.0336 145.0 59.012798 294.0 61.987301 90.0 69.033699 84.0 71.012901 139.0 71.049301 80.0 72.991997 148.0 73.028603 165.0 75.007797 95.0 83.012901 70.0 83.0494 104.0 85.028297 192.0 87.007698 179.0 87.044296 56.0 97.028702 159.0 97.064697 96.0 99.007698 452.0 99.044197 193.0 101.0597 55.0 109.064903 71.0 112.984802 76.0 113.023399 159.0 113.059898 61.0 115.039001 58.0 117.0186 71.0 121.064598 57.0 123.0439 58.0 125.060204 82.0 135.043106 68.0 137.059799 123.0 141.018402 312.0 149.060806 54.0 153.031403 76.0 159.029694 237.0 163.075806 63.0 172.963898 102.0 179.069702 83.0 219.815506 171.0 223.134293 117.0 229.123001 82.0 237.1492 85.0 247.037796 999.0 248.041199 107.0 327.160492 77.0 345.17041 108.0 347.244385 151.0 367.212585 551.0 368.216309 186.0 369.226013 182.0 371.14679 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343691 PEPMASS=519.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 210.1369 Da; putative annotation: N/A; putative formula: C11H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343691 SCANS=22152 109.040901 36.0 119.050499 26.0 127.052399 115.0 141.065002 13.0 185.0578 25.0 212.106903 25.0 227.103897 26.0 227.138397 14.0 247.110306 136.0 291.100311 999.0 329.043915 12.0 329.184998 57.0 419.083801 16.0 447.074493 18.0 473.164795 11.0 475.214905 15.0 519.105774 15.0 519.163391 20.0 519.189026 12.0 519.254028 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343692 PEPMASS=307.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 102.0719 Da; putative annotation: N/A; putative formula: C4H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343692 SCANS=22153 55.097 39.0 64.394699 40.0 85.565804 42.0 105.376503 44.0 105.655296 48.0 137.059906 98.0 161.059601 126.0 163.039597 65.0 190.026901 361.0 203.068207 62.0 205.050095 999.0 221.969299 88.0 221.993896 91.0 294.07431 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343693 PEPMASS=177.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE20 (delta mass: 17.0256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343693 SCANS=22154 41.992802 39.0 43.0144 39.0 49.999298 39.0 57.027699 39.0 59.013401 135.0 61.0144 39.0 61.3255 39.0 61.982101 135.0 63.0187 39.0 64.004303 39.0 65.012299 39.0 66.009903 90.0 68.993401 39.0 73.019501 39.0 75.004799 45.0 76.9673 90.0 78.912804 90.0 80.188797 39.0 80.909103 39.0 83.014801 39.0 88.993599 45.0 91.053802 45.0 92.995201 45.0 100.954201 45.0 103.053497 39.0 105.017303 90.0 114.968399 90.0 123.0252 39.0 131.932098 39.0 132.045105 135.0 132.649796 39.0 132.814896 39.0 133.030396 45.0 133.651993 45.0 134.056793 276.0 134.281494 39.0 134.565002 39.0 135.043106 39.0 138.337494 39.0 149.084595 45.0 159.028 90.0 159.544205 39.0 160.039902 999.0 160.308395 39.0 161.037094 39.0 161.172607 39.0 161.395706 39.0 164.335297 39.0 176.805496 90.0 177.059692 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343694 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 176.0843 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_091:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343694 SCANS=22155 55.018002 421.0 55.505901 183.0 57.0336 501.0 58.0289 258.0 59.0126 999.0 69.033401 205.0 71.012901 435.0 72.991699 736.0 73.028297 351.0 75.0075 234.0 79.956703 201.0 81.033501 233.0 83.049301 356.0 85.028198 381.0 87.007301 835.0 95.048599 368.0 97.028297 334.0 99.007896 344.0 99.043404 372.0 107.047897 281.0 110.022797 350.0 111.043404 370.0 112.038902 538.0 113.023102 363.0 119.087303 207.0 121.064003 389.0 123.044098 224.0 124.039299 297.0 135.080597 371.0 136.075195 262.0 137.059799 361.0 138.054504 272.0 147.079697 411.0 149.094894 320.0 159.083099 287.0 163.076599 275.0 163.112198 331.0 173.095398 696.0 175.075302 244.0 189.0896 324.0 191.106094 499.0 199.112106 336.0 217.082794 304.0 217.123398 473.0 235.093399 308.0 261.115601 354.0 323.108307 409.0 367.118713 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343695 PEPMASS=433.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 240.0401 Da; putative annotation: N/A; putative formula: C7H13O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343695 SCANS=22156 50.059601 115.0 50.641102 99.0 55.302101 104.0 55.8256 104.0 59.012402 381.0 60.738201 115.0 66.908997 114.0 71.012299 603.0 72.9916 135.0 75.007202 143.0 85.027901 570.0 85.134102 100.0 87.0075 510.0 89.023003 113.0 94.750397 112.0 102.083199 121.0 104.973602 117.0 113.022903 389.0 114.928596 139.0 115.002701 224.0 117.017601 108.0 156.512497 123.0 159.027298 137.0 164.600601 121.0 175.038696 319.0 188.725006 154.0 213.220093 134.0 242.018494 303.0 257.042786 938.0 274.009308 233.0 386.881592 139.0 393.821198 129.0 433.073303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343696 PEPMASS=395.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 215.9439 Da; putative annotation: N/A; putative formula: CH4N4O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343696 SCANS=22157 59.012402 159.0 61.986801 46.0 71.012199 77.0 72.991501 52.0 73.028 31.0 75.007202 143.0 78.957497 178.0 83.012604 29.0 85.027901 120.0 87.007202 89.0 89.022903 206.0 92.926399 999.0 94.9235 672.0 96.920502 108.0 96.958504 136.0 96.967903 47.0 97.028198 27.0 99.007202 44.0 101.022797 65.0 103.0019 31.0 108.900299 31.0 113.022903 78.0 119.033501 25.0 119.945297 24.0 124.005997 132.0 124.989799 43.0 129.017899 91.0 131.033493 80.0 135.028503 229.0 138.021301 32.0 150.885101 27.0 152.883102 24.0 154.060699 22.0 161.044403 229.0 165.039398 84.0 176.899094 101.0 177.039902 23.0 178.895004 30.0 179.055099 735.0 180.058502 55.0 191.055206 46.0 192.988098 24.0 193.035095 55.0 195.050095 280.0 211.032303 37.0 234.864197 47.0 236.865906 43.0 237.014801 32.0 260.881714 124.0 383.101196 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343697 PEPMASS=275.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 94.0055 Da; putative annotation: N/A; putative formula: C5H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343697 SCANS=22158 56.1856 82.0 57.033501 84.0 59.012501 649.0 59.745499 74.0 69.033302 221.0 69.486702 477.0 71.012604 117.0 71.048897 117.0 72.991997 111.0 73.028099 337.0 80.963997 100.0 83.049103 193.0 85.028198 118.0 87.043701 87.0 96.779404 195.0 97.028603 133.0 97.064598 112.0 101.023102 198.0 105.130997 74.0 107.049004 104.0 109.064301 303.0 111.0075 495.0 111.0438 343.0 111.079903 96.0 115.038696 106.0 135.855698 82.0 137.059204 195.0 155.033707 368.0 159.064896 81.0 199.060699 121.0 211.864502 88.0 213.1138 101.0 215.055099 151.0 231.122604 88.0 275.080688 164.0 275.113007 999.0 275.14389 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343698 PEPMASS=326.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine (delta mass: 60.0222 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVE218A_2d_4_Lipid_032_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343698 SCANS=22159 127.010902 11.0 134.047394 999.0 266.09021 263.0 325.177399 16.0 325.31189 58.0 325.962402 10.0 326.107513 28.0 326.230408 21.0 326.319 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343699 PEPMASS=335.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 171.0902 Da; putative annotation: N/A; putative formula: C8H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343699 SCANS=22160 103.052803 206.0 125.030197 67.0 147.045395 428.0 162.837601 58.0 164.072601 529.0 219.082199 501.0 291.134613 999.0 335.174805 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343700 PEPMASS=501.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 307.251 Da; putative annotation: N/A; putative formula: C19H33NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343700 SCANS=22161 50.929298 61.0 54.116699 44.0 56.306301 45.0 59.013 275.0 62.629902 42.0 71.013199 238.0 72.0448 59.0 73.0289 52.0 85.029099 201.0 89.024002 185.0 99.9757 43.0 101.024002 105.0 106.323898 46.0 107.000702 47.0 140.071701 82.0 147.287506 50.0 182.7005 54.0 194.103806 241.0 210.208496 46.0 238.006805 66.0 245.105606 53.0 281.248596 681.0 294.279388 406.0 380.314606 89.0 458.348511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343701 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 96.0215 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:4537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343701 SCANS=22162 58.004398 126.0 59.012402 420.0 67.065598 85.0 71.012299 999.0 73.028099 91.0 73.234901 86.0 85.028 205.0 87.007797 97.0 89.022903 743.0 89.026299 67.0 92.107697 130.0 95.462898 83.0 101.023102 763.0 113.022903 509.0 119.033401 447.0 143.033401 115.0 161.045105 132.0 307.103699 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343702 PEPMASS=523.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 330.1857 Da; putative annotation: NCGC00381207-01_C20H28O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]acetyl]-; putative formula: C20H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:10400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343702 SCANS=22163 56.125099 13.0 57.034401 16.0 59.0135 96.0 59.843498 12.0 62.926899 14.0 64.653297 14.0 71.013603 48.0 72.992699 42.0 73.029297 18.0 75.0084 53.0 83.930801 14.0 85.029198 99.0 87.008499 24.0 89.024002 46.0 95.013901 29.0 99.008598 31.0 99.925903 20.0 100.933296 22.0 101.024002 13.0 103.003304 41.0 113.024101 258.0 115.004097 15.0 116.928101 32.0 131.034698 25.0 149.338699 30.0 157.767303 14.0 173.093903 16.0 175.024307 56.0 192.846405 15.0 193.035507 143.0 213.148804 15.0 249.863098 15.0 260.142212 22.0 285.18869 25.0 287.203186 18.0 303.157013 25.0 303.197113 999.0 303.238495 27.0 347.150391 18.0 347.187195 616.0 438.870392 17.0 479.228485 39.0 523.227478 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343703 PEPMASS=989.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 324.1049 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_38_E-SW-Ms-Inc_3__71:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343703 SCANS=22164 71.013496 270.0 74.930702 224.0 76.849998 205.0 80.658401 230.0 101.024498 487.0 113.024498 325.0 161.0457 999.0 257.979187 303.0 293.553497 306.0 330.574097 264.0 446.115112 285.0 560.432007 307.0 665.219482 437.0 749.227783 316.0 827.263428 449.0 869.285095 421.0 968.843079 273.0 989.316711 915.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343704 PEPMASS=528.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 365.1331 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_86_Top10_posneg_neg:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343704 SCANS=22165 59.012901 176.0 59.0131 311.0 59.013401 425.0 59.013599 352.0 59.013802 207.0 71.013 371.0 71.013199 665.0 71.013496 929.0 71.013802 797.0 71.014099 476.0 71.014397 175.0 72.992401 199.0 72.992699 321.0 72.992996 357.0 72.993301 243.0 89.0233 159.0 89.023697 450.0 89.024101 768.0 89.024498 999.0 89.024902 777.0 89.025299 451.0 100.039299 150.0 100.039803 294.0 100.040298 442.0 100.040802 422.0 100.041199 265.0 101.023399 254.0 101.023903 448.0 101.024399 607.0 101.024803 498.0 101.025299 295.0 103.040199 140.0 119.034103 239.0 119.034698 358.0 119.035301 335.0 119.036003 209.0 145.049194 140.0 145.050095 232.0 145.050903 275.0 145.051697 197.0 163.058594 144.0 163.059494 368.0 163.060501 611.0 163.061493 724.0 163.0625 522.0 163.063507 288.0 247.080093 169.0 247.082001 252.0 247.083801 230.0 247.085693 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343705 PEPMASS=873.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 532.1648 Da; putative annotation: (4S,5Z,6S)-4-(2-Methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C26H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343705 SCANS=22166 89.022301 145.0 89.023102 159.0 89.023903 120.0 101.022003 166.0 101.023003 255.0 101.023903 230.0 101.024902 138.0 161.039993 131.0 161.041901 251.0 161.0439 362.0 161.045807 316.0 161.047806 186.0 179.049698 134.0 179.052002 271.0 179.054306 403.0 179.056503 364.0 179.058807 225.0 183.284897 126.0 183.287292 132.0 341.097107 133.0 341.102997 238.0 341.109009 303.0 341.11499 221.0 341.121002 116.0 383.105194 178.0 383.112305 337.0 383.119385 475.0 383.126495 397.0 383.133606 232.0 443.133698 165.0 443.142609 193.0 443.151398 161.0 500.139313 101.0 545.136108 142.0 545.148071 452.0 545.160217 778.0 545.172302 999.0 545.184387 759.0 545.196411 434.0 545.208496 130.0 733.151794 106.0 786.700623 99.0 786.721497 123.0 786.742371 107.0 827.215088 238.0 827.237671 497.0 827.260315 772.0 827.282898 781.0 827.30542 505.0 827.328003 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343706 PEPMASS=457.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 294.1099 Da; putative annotation: N/A; putative formula: C15H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097056_n:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343706 SCANS=22167 50.495602 53.0 53.471802 58.0 59.012501 581.0 59.125702 55.0 65.2976 61.0 71.012299 187.0 81.829201 69.0 82.202904 60.0 89.023003 369.0 96.602402 69.0 96.968102 106.0 101.022903 271.0 104.260399 70.0 109.028 106.0 113.023201 157.0 115.119102 68.0 119.033699 200.0 127.0495 101.0 137.023102 155.0 145.060593 319.0 161.080704 393.0 168.064804 74.0 169.061203 182.0 187.072006 290.0 201.197006 76.0 212.535904 69.0 233.081894 107.0 236.069794 101.0 245.081604 189.0 249.746002 82.0 251.093399 151.0 262.006012 72.0 273.146515 567.0 277.107697 98.0 288.162811 73.0 289.072205 999.0 421.113098 84.0 447.571289 79.0 450.637085 84.0 457.171906 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343707 PEPMASS=454.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 57.9977 Da; putative annotation: N/A; putative formula: C2H3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12e:scan:6369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343707 SCANS=22168 50.466 20.0 50.467899 33.0 52.4748 13.0 55.0172 16.0 57.032902 36.0 58.0364 17.0 59.012199 64.0 71.0121 319.0 72.015404 71.0 72.991402 79.0 73.027802 40.0 75.007004 488.0 76.010498 49.0 78.656998 14.0 83.011902 39.0 85.027702 431.0 86.031097 119.0 87.007004 125.0 88.010597 37.0 89.022697 62.0 90.927399 15.0 92.188004 28.0 95.012299 44.0 96.568199 15.0 96.958397 299.0 98.9543 115.0 98.962601 26.0 99.007004 184.0 100.010399 45.0 101.022797 156.0 102.025902 18.0 111.007401 17.0 113.015297 30.0 113.022797 541.0 114.0261 207.0 115.001999 72.0 117.017899 19.0 129.016495 18.0 157.013306 34.0 161.044205 21.0 175.023499 41.0 233.697601 23.0 246.152695 19.0 271.668488 17.0 277.164886 34.0 278.168915 59.0 368.309387 19.0 436.416199 20.0 454.195801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343708 PEPMASS=417.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 174.0893 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343708 SCANS=22169 53.7379 58.0 57.807598 48.0 61.180401 57.0 71.012901 135.0 78.958099 453.0 78.984802 88.0 79.955902 60.0 80.915703 67.0 80.964104 519.0 85.028503 111.0 87.007698 132.0 96.9683 95.0 97.028397 80.0 97.715797 51.0 101.023598 65.0 110.975098 77.0 110.983803 109.0 115.911598 56.0 134.975098 51.0 137.059799 55.0 152.985703 97.0 160.840607 65.0 164.985199 124.0 181.030594 53.0 194.921906 64.0 219.590302 205.0 219.617493 198.0 225.008194 324.0 361.191193 58.0 381.117401 87.0 417.105499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343709 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 92.0112 Da; putative annotation: N/A; putative formula: C2H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:8899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343709 SCANS=22170 53.669399 58.0 56.212299 53.0 59.013199 503.0 65.654297 58.0 70.074997 52.0 70.1483 61.0 71.013397 526.0 83.617897 65.0 85.029198 113.0 87.605301 73.0 89.0242 971.0 90.341904 63.0 91.914398 127.0 97.975998 59.0 101.024498 98.0 112.985397 63.0 113.024498 155.0 122.317902 63.0 125.024597 98.0 125.588898 61.0 128.145599 73.0 131.035202 71.0 149.045807 164.0 150.032501 222.0 165.055801 999.0 169.014297 579.0 173.190598 78.0 195.065796 328.0 220.072998 64.0 227.898102 65.0 235.097794 89.0 280.339813 89.0 300.99881 103.0 327.144989 161.0 335.988708 80.0 371.149597 194.0 419.711487 70.0 474.737305 71.0 475.196808 224.0 498.584015 68.0 504.431488 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343710 PEPMASS=1677.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 1336.6532 Da; putative annotation: N/A; putative formula: C55H105N18O6PS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343710 SCANS=22171 71.015602 46.0 85.758698 50.0 89.025597 112.0 101.021202 68.0 113.025803 509.0 119.036003 68.0 125.024101 124.0 127.041397 196.0 131.035004 479.0 133.040604 44.0 143.033203 198.0 149.044601 438.0 156.028595 48.0 161.044998 260.0 166.712494 46.0 169.049103 54.0 173.044693 68.0 179.055496 219.0 184.979797 45.0 191.053299 140.0 198.586807 45.0 205.074005 121.0 233.087906 41.0 263.080811 165.0 281.087585 139.0 307.103912 46.0 315.029388 53.0 319.110291 116.0 323.098602 267.0 337.114899 154.0 349.109314 64.0 365.116394 53.0 367.127411 295.0 469.157013 226.0 499.172394 248.0 527.170227 84.0 571.17572 70.0 631.210327 999.0 632.212402 174.0 633.224304 90.0 703.441528 54.0 733.247681 267.0 734.242493 134.0 765.426819 110.0 897.491516 289.0 898.478882 165.0 1631.601562 95.0 1631.71936 350.0 1632.751465 403.0 1633.737793 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343711 PEPMASS=335.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Trp (delta mass: 75.0326 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343711 SCANS=22172 73.039299 43.0 73.039597 155.0 73.039902 457.0 73.040199 780.0 73.040497 999.0 73.040802 766.0 73.0411 445.0 73.041397 144.0 74.023598 88.0 74.023903 287.0 74.0242 521.0 74.024498 728.0 74.024803 619.0 74.025101 374.0 74.025398 147.0 78.958603 49.0 78.9589 65.0 78.959198 51.0 83.025002 58.0 83.025398 48.0 85.039597 73.0 85.040001 193.0 85.040398 322.0 85.040802 383.0 85.0411 276.0 85.041496 152.0 85.041901 47.0 87.055603 53.0 87.056 89.0 87.056396 106.0 87.056801 76.0 113.034698 88.0 113.035301 137.0 113.035896 139.0 113.0364 90.0 131.045197 79.0 131.045898 114.0 131.0466 102.0 131.047394 63.0 160.076996 51.0 186.053894 61.0 186.055099 102.0 186.056305 118.0 186.057495 84.0 186.058701 45.0 217.095306 112.0 217.096802 191.0 217.098404 244.0 217.099899 187.0 217.101395 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343712 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 394.127 Da; putative annotation: N/A; putative formula: C22H23N2OPS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343712 SCANS=22173 55.017899 186.0 57.033699 212.0 59.012901 584.0 69.0336 230.0 71.012703 347.0 72.992203 939.0 73.028503 999.0 75.007599 345.0 78.958 311.0 79.956596 545.0 80.964203 820.0 81.033897 193.0 83.013 297.0 85.028503 441.0 87.007797 611.0 87.044502 202.0 97.028397 525.0 99.007797 298.0 99.044098 412.0 101.023598 349.0 109.028397 257.0 109.064903 286.0 111.007698 348.0 111.044098 319.0 113.023903 308.0 115.039597 255.0 116.927597 382.0 123.044502 335.0 123.080002 221.0 125.023201 325.0 125.060303 284.0 129.0186 190.0 133.065201 234.0 135.044296 190.0 137.059494 379.0 139.039795 237.0 143.034897 229.0 147.0802 186.0 149.059998 196.0 151.039307 297.0 153.054993 197.0 159.080093 246.0 161.060104 265.0 169.050995 220.0 175.076096 199.0 177.091995 226.0 191.071106 240.0 219.285706 610.0 219.311798 431.0 555.167419 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343713 PEPMASS=422.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 271.9243 Da; putative annotation: N/A; putative formula: C5H8N2OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:35604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343713 SCANS=22174 50.2817 81.0 53.118698 84.0 56.126499 95.0 59.014 755.0 60.519501 86.0 71.011703 172.0 71.4907 82.0 73.609596 85.0 76.130898 86.0 84.990997 102.0 85.027496 390.0 99.006699 832.0 110.687401 93.0 113.0224 999.0 127.001801 523.0 129.827103 94.0 137.028198 436.0 141.0177 614.0 142.060196 77.0 151.056 718.0 162.9608 98.0 171.358994 98.0 178.844299 89.0 187.023895 96.0 190.990005 91.0 204.972 104.0 218.986099 115.0 219.031799 216.0 244.964996 219.0 258.979309 284.0 262.974609 212.0 276.990814 185.0 286.063599 89.0 326.96701 140.0 360.948608 111.0 384.99231 104.0 411.266296 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343714 PEPMASS=247.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343714 SCANS=22175 53.495701 97.0 57.033501 102.0 57.282799 89.0 59.012798 316.0 69.033501 202.0 71.012901 230.0 72.992203 245.0 73.028503 321.0 78.621597 87.0 81.0336 177.0 83.012604 150.0 83.049301 218.0 85.028503 242.0 87.007599 342.0 87.044296 134.0 87.0625 86.0 95.0485 85.0 97.028297 194.0 99.007301 118.0 99.0439 226.0 99.9244 126.0 100.924698 209.0 101.023499 653.0 107.867599 81.0 109.028198 199.0 109.065002 137.0 111.044403 201.0 113.023697 123.0 113.059799 103.0 115.038902 159.0 116.927696 131.0 120.467102 90.0 123.0439 101.0 123.080597 122.0 125.060204 173.0 127.039398 101.0 134.655701 75.0 141.054794 150.0 145.049606 101.0 149.725296 76.0 171.065308 187.0 173.742706 92.0 185.081406 172.0 187.059692 119.0 189.076401 134.0 220.247498 293.0 220.274094 201.0 229.072296 190.0 247.082001 999.0 247.119202 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343715 PEPMASS=482.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine-5'-monophosphate (delta mass: 119.9498 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343715 SCANS=22176 56.389999 13.0 60.8591 13.0 66.222397 13.0 78.9226 22.0 78.959198 999.0 78.996696 19.0 96.956802 25.0 96.960197 469.0 96.969803 40.0 96.9758 14.0 99.405602 17.0 101.652603 14.0 102.855698 16.0 110.278 14.0 111.763496 15.0 112.666603 17.0 118.434402 14.0 150.042297 33.0 157.758606 16.0 198.908798 551.0 211.001602 161.0 215.817703 18.0 244.941193 15.0 248.054901 16.0 362.026886 26.0 362.051392 391.0 363.2388 15.0 481.999695 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343716 PEPMASS=435.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Camptothecin (delta mass: 87.9778 Da; putative annotation: N/A; putative formula: C6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343716 SCANS=22177 169.067505 414.0 303.111298 999.0 329.0914 231.0 347.107788 713.0 372.848999 369.0 380.816803 249.0 391.094513 630.0 435.084503 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343717 PEPMASS=366.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 205.0974 Da; putative annotation: N/A; putative formula: C8H15NO5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343717 SCANS=22178 57.0336 202.0 59.012798 995.0 71.012802 589.0 72.992104 414.0 73.028503 166.0 75.007896 428.0 80.964104 243.0 83.012703 232.0 85.028503 800.0 87.007797 694.0 89.023499 377.0 95.012901 306.0 96.044296 174.0 96.959 424.0 97.028397 207.0 99.007797 401.0 99.044197 231.0 100.039497 999.0 101.023399 529.0 103.002701 434.0 103.919197 265.0 110.023697 177.0 111.007698 222.0 111.044197 219.0 112.039398 560.0 113.023598 821.0 115.002701 162.0 119.034103 226.0 122.060204 180.0 124.039497 254.0 127.039299 420.0 128.0345 163.0 129.018295 183.0 138.054993 258.0 142.050095 175.0 143.033997 225.0 149.060104 160.0 174.955704 442.0 190.0867 151.0 202.072495 178.0 218.082108 173.0 234.113495 172.0 277.120789 155.0 321.111908 367.0 322.09259 156.0 323.076202 235.0 365.098114 557.0 365.1362 186.0 366.080414 423.0 366.139008 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343718 PEPMASS=286.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 93.0219 Da; putative annotation: N/A; putative formula: C5H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343718 SCANS=22179 59.012402 412.0 64.046997 83.0 66.033501 578.0 71.012398 167.0 72.991898 99.0 75.008003 86.0 75.552101 85.0 85.028 601.0 85.360001 87.0 87.754204 98.0 97.863701 98.0 103.002296 140.0 110.023399 999.0 113.023102 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343719 PEPMASS=302.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 97.9985 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343719 SCANS=22180 67.2351 26.0 68.823196 28.0 79.467697 27.0 84.989502 115.0 86.023697 56.0 98.023598 94.0 103.625999 31.0 116.049698 380.0 117.033501 146.0 118.065697 34.0 118.857597 30.0 129.893402 27.0 132.224396 28.0 142.065506 116.0 142.086594 100.0 145.052002 33.0 151.243195 28.0 156.102097 84.0 160.076096 123.0 167.041901 35.0 172.076797 163.0 186.055405 160.0 189.879807 29.0 190.086395 35.0 204.066299 999.0 209.984406 29.0 230.158798 73.0 244.045105 42.0 258.126404 42.0 272.041992 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343720 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 370.1051 Da; putative annotation: N/A; putative formula: C20H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F1:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343720 SCANS=22181 53.635601 89.0 59.0131 878.0 68.134499 109.0 69.588303 98.0 71.013298 634.0 73.028999 125.0 78.979202 94.0 85.029198 239.0 87.416702 112.0 89.024101 494.0 101.024101 603.0 102.826599 97.0 103.758102 117.0 112.8283 99.0 113.024597 255.0 119.035103 169.0 181.051102 168.0 272.253998 105.0 344.127289 245.0 359.149109 999.0 387.108887 388.0 402.132294 724.0 468.227814 124.0 521.203003 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343721 PEPMASS=189.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343721 SCANS=22182 51.240002 17.0 51.2612 17.0 54.641102 14.0 55.2981 15.0 57.034 26.0 59.013302 279.0 65.409203 15.0 69.8349 15.0 71.013496 35.0 71.049896 21.0 73.029198 57.0 74.625603 16.0 75.008499 19.0 77.3032 17.0 83.013702 40.0 83.050003 42.0 85.029297 36.0 85.065697 999.0 87.044899 103.0 99.045303 40.0 101.060898 70.0 104.818703 17.0 109.066002 19.0 109.164703 18.0 113.061096 149.0 115.0401 220.0 123.081398 24.0 125.060997 48.0 127.076797 43.0 129.092407 42.0 143.108093 59.0 159.103104 41.0 161.024902 28.0 171.102493 29.0 189.019394 17.0 189.078796 30.0 189.113998 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343722 PEPMASS=401.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_48HRS_C_LIPID_035_NEG_24April17_Polaroid_HSST-T3-A923:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343722 SCANS=22183 135.320801 153.0 137.032303 225.0 195.3172 216.0 268.075989 769.0 269.110291 490.0 279.138092 364.0 302.949402 322.0 310.981903 173.0 316.061188 154.0 322.187897 255.0 339.999786 582.0 341.121704 999.0 343.197601 886.0 357.166901 760.0 363.4245 145.0 365.499786 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343723 PEPMASS=455.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 206.0445 Da; putative annotation: N/A; putative formula: C8H16P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:7690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343723 SCANS=22184 61.987 84.0 71.012497 13.0 83.012299 29.0 92.177597 12.0 95.085503 20.0 95.329201 12.0 103.9189 19.0 112.984299 164.0 113.987801 60.0 114.988503 28.0 119.085403 35.0 121.064697 85.0 132.979507 12.0 135.043793 12.0 137.0961 54.0 137.105606 11.0 150.029495 12.0 153.921295 22.0 161.096298 133.0 161.446304 13.0 163.075195 49.0 177.054901 112.0 178.058105 19.0 180.972305 16.0 181.916702 32.0 187.075607 24.0 187.810699 13.0 191.945694 43.0 205.086395 999.0 205.106995 20.0 206.0896 116.0 229.086807 79.0 248.9599 18.0 249.076599 268.0 249.101196 20.0 249.963501 22.0 250.079803 46.0 273.076691 19.0 278.899994 12.0 293.067688 55.0 411.129395 52.0 455.121399 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343724 PEPMASS=301.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 124.052 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E41_NEG:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343724 SCANS=22185 57.033199 293.0 59.012501 897.0 59.616299 177.0 69.033203 326.0 71.012497 357.0 71.327797 250.0 71.331001 180.0 72.9916 236.0 73.028198 220.0 75.007401 259.0 79.956001 245.0 83.048698 310.0 85.028 271.0 95.012497 271.0 96.778702 248.0 97.028 254.0 109.0644 205.0 115.038498 246.0 123.044701 262.0 123.079697 194.0 137.059692 282.0 181.089401 232.0 195.101196 213.0 257.101105 244.0 269.06601 197.0 301.094788 999.0 301.128204 880.0 301.162201 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343725 PEPMASS=739.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5`-monophosphate (delta mass: 392.0054 Da; putative annotation: N/A; putative formula: C34O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343725 SCANS=22186 78.284897 13.0 78.957497 999.0 92.686699 16.0 96.968002 263.0 110.105301 13.0 129.864105 12.0 134.045502 19.0 135.029404 328.0 135.040298 25.0 138.978897 31.0 150.978607 34.0 154.791901 16.0 180.066605 17.0 192.988693 30.0 196.324905 14.0 196.347305 14.0 210.998901 112.0 220.471603 42.0 267.072601 34.0 312.947998 153.0 346.054504 59.0 347.037506 558.0 369.019196 328.0 370.022705 19.0 384.666595 15.0 470.966888 685.0 471.968994 33.0 515.971313 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343726 PEPMASS=679.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 528.1686 Da; putative annotation: N/A; putative formula: C33H24N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:13279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343726 SCANS=22187 52.848301 129.0 59.014099 142.0 71.013802 236.0 74.499702 130.0 84.650398 123.0 92.620499 143.0 112.985397 161.0 113.025101 292.0 131.034607 163.0 151.061996 994.0 191.057007 172.0 255.897095 141.0 263.078705 178.0 283.101898 271.0 296.127197 141.0 415.1474 426.0 547.188171 999.0 676.371277 169.0 679.235474 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343727 PEPMASS=632.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 453.3604 Da; putative annotation: N/A; putative formula: C30H47NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A1:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343727 SCANS=22188 53.842701 404.0 59.0135 633.0 71.013702 545.0 89.024101 999.0 97.4245 439.0 113.024803 441.0 117.183601 474.0 119.034798 494.0 121.595802 444.0 130.263504 435.0 179.056396 509.0 195.838104 479.0 216.0811 498.0 302.782898 512.0 324.300507 498.0 465.251495 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343728 PEPMASS=833.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 574.5002 Da; putative annotation: N/A; putative formula: C28H58N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:13533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343728 SCANS=22189 78.958801 418.0 93.208504 31.0 96.969498 83.0 104.593201 35.0 152.995697 313.0 205.486298 40.0 223.001205 155.0 240.986801 54.0 241.012207 714.0 243.474701 39.0 253.216003 42.0 255.206207 70.0 255.233307 999.0 256.236206 81.0 259.024902 51.0 279.234314 84.0 280.238098 70.0 281.248901 970.0 283.265594 105.0 297.0383 48.0 391.227509 100.0 414.780212 40.0 553.281311 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343729 PEPMASS=340.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 189.9217 Da; putative annotation: N/A; putative formula: C5H2O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:36199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343729 SCANS=22190 58.2113 93.0 59.014 363.0 59.246799 82.0 62.359402 91.0 69.382103 84.0 71.011497 121.0 85.027298 204.0 99.006897 255.0 113.022598 201.0 126.277199 89.0 127.001701 588.0 137.028107 412.0 141.017502 221.0 141.941696 87.0 151.056107 999.0 162.960602 175.0 176.976303 241.0 190.955505 105.0 204.961594 131.0 205.015594 101.0 205.160507 197.0 244.964798 178.0 258.978699 113.0 262.975189 93.0 276.98941 107.0 286.698212 98.0 297.087494 87.0 341.198212 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343730 PEPMASS=703.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 540.3656 Da; putative annotation: N/A; putative formula: C35H48N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343730 SCANS=22191 54.330799 45.0 58.582298 48.0 59.0131 547.0 67.142303 57.0 69.033997 93.0 71.0131 234.0 72.992599 53.0 73.0289 285.0 78.902901 59.0 85.0289 240.0 86.000397 60.0 87.0084 268.0 87.044601 84.0 89.024002 97.0 101.024101 115.0 103.040001 92.0 104.5457 62.0 110.207802 57.0 114.859802 57.0 115.039703 300.0 127.039497 79.0 131.034698 304.0 143.035004 264.0 145.050598 173.0 145.253998 69.0 149.133408 89.0 162.499695 65.0 163.060898 365.0 169.123703 326.0 195.138596 112.0 197.154694 999.0 205.071793 420.0 213.149307 63.0 215.123001 59.0 223.170303 127.0 247.083694 69.0 273.847809 56.0 398.303802 64.0 458.348511 69.0 479.247894 198.0 507.282013 521.0 703.420593 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343731 PEPMASS=1122.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 753.5166 Da; putative annotation: N/A; putative formula: C49H73NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F7_684:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343731 SCANS=22192 59.013199 368.0 66.719704 271.0 68.2229 342.0 71.013397 777.0 72.107101 328.0 72.992599 445.0 75.9627 243.0 77.113602 300.0 85.028999 811.0 113.024101 645.0 136.9366 277.0 214.687195 301.0 251.600494 325.0 301.733185 313.0 351.057587 374.0 695.729126 391.0 810.865112 413.0 821.393127 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343732 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_RH2O_NEG_3:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343732 SCANS=22193 57.0336 254.0 59.012699 413.0 71.0494 140.0 72.992203 185.0 73.028702 235.0 78.429001 133.0 85.028503 243.0 87.007698 458.0 95.0495 157.0 98.625099 155.0 99.043701 198.0 109.196602 145.0 111.0439 294.0 113.023003 213.0 113.059998 211.0 121.064301 176.0 125.059998 199.0 127.038803 207.0 137.059692 200.0 139.038696 163.0 151.076401 201.0 172.996506 187.0 177.091003 272.0 189.091797 170.0 191.070602 155.0 215.106903 253.0 217.882294 386.0 217.908005 520.0 231.104996 222.0 231.133499 174.0 243.137894 253.0 247.096207 170.0 259.133606 244.0 269.156006 178.0 287.129913 259.0 287.163788 221.0 303.28421 226.0 305.138702 200.0 313.145996 201.0 313.184998 168.0 331.157104 229.0 349.125488 241.0 349.167511 366.0 375.145599 184.0 393.112091 517.0 393.161804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343733 PEPMASS=263.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 61.0027 Da; putative annotation: N/A; putative formula: C3H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343733 SCANS=22194 50.257301 12.0 50.258801 13.0 53.929298 12.0 58.9035 12.0 69.652298 12.0 74.320503 13.0 85.0243 13.0 85.029503 21.0 107.803101 13.0 169.883102 13.0 191.071106 32.0 202.0616 17.0 202.078796 999.0 203.082306 138.0 219.100296 217.0 263.090515 194.0 263.129089 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343734 PEPMASS=201.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 27.9171 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech2-neg:scan:8694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343734 SCANS=22195 59.1096 169.0 107.969704 257.0 125.078903 80.0 139.081497 188.0 141.164001 12.0 155.114105 36.0 156.122101 21.0 156.980103 999.0 158.880707 19.0 171.127106 19.0 172.135498 28.0 173.098602 466.0 178.516495 13.0 179.621094 28.0 183.110199 108.0 186.036301 60.0 200.210602 624.0 201.135498 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343735 PEPMASS=958.716 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 779.6596 Da; putative annotation: N/A; putative formula: C47H93N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:6733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343735 SCANS=22196 76.1063 217.0 89.0233 844.0 101.023399 999.0 113.023399 766.0 119.033997 321.0 135.377701 207.0 143.033401 243.0 161.044907 351.0 305.030701 583.0 398.299408 234.0 457.77301 233.0 500.593292 226.0 568.825623 224.0 569.918518 229.0 634.609192 428.0 708.282715 285.0 781.388306 219.0 952.062195 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343736 PEPMASS=477.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 177.904 Da; putative annotation: N/A; putative formula: C4H2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343736 SCANS=22197 78.959297 135.0 96.969704 135.0 98.7799 116.0 115.005501 116.0 133.011597 116.0 166.053207 116.0 166.885498 116.0 174.945206 271.0 178.879898 135.0 195.972198 116.0 203.080795 116.0 240.867493 116.0 256.8591 406.0 257.86911 116.0 264.083008 116.0 266.119507 116.0 273.9086 116.0 274.877106 116.0 283.984802 116.0 300.052307 999.0 320.852112 116.0 323.998901 116.0 326.180603 116.0 360.053986 116.0 389.943695 116.0 390.768311 116.0 441.945892 116.0 459.955902 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343737 PEPMASS=208.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 45.9934 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343737 SCANS=22198 41.9972 140.0 59.0089 140.0 60.013901 164.0 65.015503 140.0 65.960602 140.0 75.0009 140.0 106.036201 140.0 108.041199 164.0 118.022903 328.0 119.051102 164.0 119.497803 140.0 119.676003 140.0 120.0438 328.0 120.432098 140.0 121.029701 164.0 121.959198 140.0 132.046204 140.0 133.093094 140.0 134.059601 656.0 136.061996 140.0 137.029297 140.0 138.059402 140.0 144.041199 164.0 145.043198 140.0 146.584106 140.0 147.030197 492.0 148.025406 140.0 149.034302 164.0 150.323807 140.0 160.035706 492.0 162.049194 999.0 163.068802 140.0 163.180099 140.0 163.546494 140.0 164.055603 328.0 165.567505 140.0 179.020493 140.0 188.029099 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343738 PEPMASS=925.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Verbascose (delta mass: 97.9777 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:54:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343738 SCANS=22199 71.014099 217.0 73.029602 24.0 78.959503 566.0 83.014503 20.0 85.030296 66.0 87.009399 16.0 89.025101 201.0 96.970497 999.0 97.030403 56.0 101.025398 354.0 113.025902 162.0 119.035797 83.0 124.814201 14.0 125.025101 61.0 142.239395 13.0 143.034897 31.0 157.448105 15.0 157.461197 14.0 161.0448 150.0 179.054398 148.0 221.065308 128.0 248.453598 13.0 292.753387 12.0 323.098907 50.0 340.894104 15.0 341.109314 53.0 383.118713 157.0 454.623688 16.0 489.643097 18.0 545.173584 61.0 571.767883 16.0 707.223389 63.0 801.005371 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343739 PEPMASS=830.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 394.1957 Da; putative annotation: N/A; putative formula: C19H31N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:14862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343739 SCANS=22200 119.049103 20.0 188.030502 17.0 193.044006 11.0 290.187897 14.0 316.168213 172.0 317.16449 43.0 317.184814 22.0 411.307587 102.0 411.327087 25.0 418.29071 33.0 436.222992 999.0 436.286011 17.0 437.225586 229.0 438.206512 25.0 438.223907 68.0 440.163086 110.0 598.29718 40.0 768.445984 45.0 812.420288 35.0 830.401611 76.0 830.462585 303.0 830.570618 17.0 830.632874 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343740 PEPMASS=367.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 188.155 Da; putative annotation: N/A; putative formula: C8H21N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343740 SCANS=22201 59.016102 567.0 71.015198 73.0 73.031998 371.0 85.032997 80.0 89.024597 492.0 113.028099 693.0 160.043198 440.0 161.046005 827.0 162.056396 774.0 257.18689 209.0 349.200287 162.0 367.194 666.0 367.216705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343741 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 150.0313 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343741 SCANS=22202 59.012402 474.0 71.012299 288.0 72.991898 168.0 75.762604 139.0 85.027802 141.0 89.022797 450.0 101.023102 327.0 109.028198 304.0 113.022697 165.0 123.0439 337.0 135.044205 328.0 142.945496 182.0 153.018494 999.0 154.945602 299.0 167.034393 402.0 168.455902 132.0 170.940796 183.0 179.033905 265.0 190.992294 137.0 193.290405 129.0 198.935394 241.0 209.043793 368.0 210.414795 139.0 230.292603 150.0 300.502014 197.0 329.088501 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343742 PEPMASS=371.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 32.0167 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343742 SCANS=22203 56.878201 28.0 71.885597 25.0 100.906403 27.0 100.934402 108.0 162.033401 48.0 174.068893 41.0 189.093796 64.0 191.109406 75.0 206.095505 75.0 241.089005 52.0 241.122803 28.0 246.091293 145.0 256.111389 38.0 259.135803 340.0 269.157196 42.0 283.133514 34.0 284.141998 37.0 285.114807 37.0 297.149811 32.0 309.187592 229.0 311.167114 36.0 312.175507 66.0 325.181 61.0 327.197906 934.0 327.245789 55.0 339.165009 384.0 353.177094 999.0 371.185608 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343743 PEPMASS=469.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Glu (delta mass: 210.1009 Da; putative annotation: N/A; putative formula: C10H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:18:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343743 SCANS=22204 60.516399 44.0 66.6362 52.0 79.5 49.0 80.187698 47.0 82.028702 53.0 96.930801 47.0 102.055298 80.0 116.071198 98.0 127.0504 111.0 128.034393 966.0 130.086807 206.0 144.604706 58.0 146.045395 103.0 166.087204 58.0 181.700897 50.0 197.128998 416.0 217.414307 51.0 223.107697 75.0 227.103699 85.0 227.1409 74.0 241.119507 999.0 318.395386 56.0 340.187897 139.0 350.045685 51.0 469.233093 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343744 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 162.0526 Da; putative annotation: THEOBROMINE; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343744 SCANS=22205 57.033901 108.0 83.049896 38.0 91.9133 12.0 109.029503 71.0 121.029503 233.0 122.032997 15.0 125.0243 18.0 149.060699 202.0 150.064102 31.0 165.055603 62.0 169.014008 32.0 179.071198 999.0 180.0746 125.0 189.091904 14.0 205.0867 37.0 300.99939 15.0 311.128387 90.0 312.132202 20.0 327.123413 15.0 329.139313 388.0 330.1427 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343745 PEPMASS=461.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 282.1077 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343745 SCANS=22206 59.0116 385.0 71.017303 110.0 73.028099 110.0 75.008598 110.0 78.952797 110.0 88.7537 110.0 89.022697 385.0 97.028999 128.0 99.0047 110.0 99.1222 110.0 101.020103 513.0 104.272102 110.0 107.031097 110.0 113.024498 257.0 115.042999 110.0 116.933403 128.0 117.924896 128.0 118.925102 128.0 119.029297 128.0 119.5681 110.0 125.027603 128.0 127.958 110.0 133.058502 110.0 141.015305 110.0 143.033493 385.0 161.044205 999.0 169.027206 110.0 171.105499 110.0 177.033203 110.0 179.050903 733.0 187.0439 110.0 189.050095 110.0 200.951401 110.0 219.102402 110.0 228.999298 110.0 230.915207 110.0 239.040894 110.0 257.914307 110.0 263.069885 128.0 270.058899 110.0 301.048889 110.0 305.066101 110.0 319.0448 110.0 364.975006 110.0 365.090515 257.0 379.09729 110.0 423.940002 110.0 425.066406 110.0 461.060089 110.0 461.346893 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343746 PEPMASS=1293.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 1144.5638 Da; putative annotation: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid; putative formula: C56H88O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343746 SCANS=22207 71.012497 897.0 73.028 364.0 75.007301 394.0 78.507797 105.0 82.906601 108.0 83.012299 251.0 85.028198 773.0 87.007401 275.0 89.023003 384.0 89.870102 99.0 95.012497 241.0 99.007202 745.0 101.022903 999.0 103.038902 110.0 113.023399 614.0 115.038498 127.0 131.0336 394.0 141.542297 115.0 143.033997 185.0 145.012802 515.0 205.071106 201.0 220.401199 99.0 410.019714 139.0 460.490997 114.0 534.983215 132.0 580.347412 123.0 715.044983 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343747 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 164.0838 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343747 SCANS=22208 57.0336 293.0 59.012901 529.0 69.033501 145.0 71.012802 251.0 72.992104 751.0 73.028503 576.0 75.007896 509.0 81.033501 214.0 83.049103 149.0 85.028603 414.0 87.007698 431.0 87.044098 192.0 89.0233 152.0 95.0494 216.0 97.028503 283.0 99.008003 145.0 99.044098 347.0 101.023499 253.0 107.049599 131.0 109.027802 139.0 109.065002 229.0 111.044601 294.0 113.023399 170.0 115.039299 243.0 121.064697 232.0 123.044502 199.0 125.059998 211.0 127.039001 165.0 135.080704 159.0 137.059998 275.0 139.039001 188.0 141.055298 161.0 149.060303 209.0 149.097198 131.0 151.076096 184.0 161.096405 166.0 163.076004 202.0 177.091995 176.0 179.071106 191.0 193.0867 146.0 205.087402 176.0 219.101807 159.0 225.769699 144.0 231.066406 141.0 263.129089 135.0 325.127899 145.0 365.119202 132.0 369.116394 166.0 401.136993 999.0 401.187286 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343748 PEPMASS=317.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 127.0243 Da; putative annotation: N/A; putative formula: CHN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Da:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343748 SCANS=22209 107.049797 12.0 112.985703 551.0 113.989098 10.0 127.742104 11.0 128.050201 75.0 131.037598 33.0 136.909698 45.0 144.045395 222.0 146.061203 405.0 147.063797 13.0 172.039795 87.0 180.9729 36.0 181.123398 13.0 187.007401 132.0 190.050995 999.0 191.054398 50.0 220.923996 16.0 249.087799 208.0 250.092606 11.0 276.921906 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343749 PEPMASS=555.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 362.1373 Da; putative annotation: N/A; putative formula: C12H22N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343749 SCANS=22210 57.033699 413.0 59.013 524.0 71.013 397.0 72.992104 999.0 73.028702 922.0 75.007896 405.0 79.956398 439.0 80.964401 525.0 81.033798 231.0 83.013 203.0 85.028397 431.0 87.007896 618.0 97.028801 384.0 99.007698 423.0 101.023499 308.0 107.049698 266.0 109.028503 269.0 111.008003 255.0 111.044296 393.0 113.024002 317.0 115.039597 216.0 116.928101 520.0 121.064903 270.0 123.0439 416.0 125.023598 379.0 127.039398 233.0 129.018799 380.0 135.043701 282.0 135.080002 208.0 137.023804 203.0 139.039307 382.0 141.0186 200.0 141.054794 291.0 149.059906 317.0 149.0961 205.0 160.840897 213.0 163.075394 332.0 167.071503 215.0 175.076401 252.0 177.054993 226.0 177.092697 212.0 191.071594 287.0 193.086899 223.0 220.979904 577.0 221.005798 351.0 229.086807 208.0 303.158691 317.0 361.130798 238.0 511.184998 311.0 555.163879 935.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343750 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343750 SCANS=22211 51.071499 31.0 84.785103 35.0 86.024101 40.0 87.925301 43.0 99.888496 37.0 103.920097 59.0 104.060402 31.0 127.959396 34.0 134.061295 54.0 144.045395 97.0 146.024399 311.0 146.060806 65.0 160.039902 87.0 162.055893 602.0 164.071396 999.0 172.039703 58.0 190.050705 246.0 208.060699 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343751 PEPMASS=255.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 61.9935 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:4003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343751 SCANS=22212 74.024597 13.0 77.737999 12.0 127.326103 10.0 168.004303 13.0 170.018997 46.0 182.006699 30.0 191.038193 13.0 193.035004 999.0 203.981003 11.0 211.045502 65.0 237.024902 74.0 246.769302 11.0 255.0354 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343752 PEPMASS=205.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Nitroso-8-quinolinol (delta mass: 32.0251 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:34:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343752 SCANS=22213 145.040497 471.0 173.033798 999.0 174.037003 24.0 175.049393 275.0 205.060898 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343753 PEPMASS=515.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 354.1688 Da; putative annotation: N/A; putative formula: C19H30O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343753 SCANS=22214 59.013 840.0 71.0131 538.0 72.992203 670.0 73.028603 864.0 75.007896 670.0 80.915802 310.0 81.033699 336.0 83.049301 346.0 85.028397 999.0 87.008003 760.0 87.044098 265.0 89.0233 221.0 97.028397 445.0 99.008003 368.0 99.044296 549.0 101.023598 480.0 107.0495 276.0 109.0289 392.0 111.008102 296.0 111.044197 585.0 113.023499 634.0 113.059998 345.0 115.039497 329.0 123.044197 492.0 123.080101 278.0 125.024002 397.0 125.060097 394.0 125.872398 277.0 127.039497 488.0 135.044403 221.0 137.060196 569.0 139.0392 410.0 139.076797 235.0 141.055405 306.0 143.034897 249.0 149.060898 279.0 151.075394 238.0 160.842102 415.0 161.060104 338.0 162.838898 441.0 163.0755 273.0 165.055099 224.0 167.070694 251.0 189.089996 246.0 203.106995 266.0 222.120605 404.0 222.146194 478.0 245.119003 247.0 469.213593 302.0 515.179016 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343754 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-dda:scan:4559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343754 SCANS=22215 53.151798 115.0 59.012299 278.0 71.0121 229.0 74.689598 126.0 78.344101 151.0 89.022903 251.0 101.023201 285.0 161.044601 263.0 178.494904 139.0 213.379303 143.0 257.377014 168.0 258.4729 182.0 259.719299 144.0 323.097687 999.0 351.076385 183.0 367.217407 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343755 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 86.0729 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343755 SCANS=22216 56.664001 32.0 59.013199 347.0 63.967201 31.0 69.033997 88.0 71.013298 263.0 73.028999 274.0 83.013496 217.0 85.029198 95.0 85.065498 999.0 89.024101 72.0 91.914101 92.0 99.008499 57.0 101.0243 719.0 102.027702 45.0 113.024498 284.0 113.060898 362.0 114.064003 54.0 115.040001 293.0 115.805298 31.0 119.034897 96.0 125.024399 87.0 128.948105 35.0 129.055695 244.0 131.035004 146.0 138.148193 34.0 139.040207 38.0 140.558807 35.0 143.035004 41.0 157.0504 189.0 161.0457 129.0 169.014297 109.0 171.066193 86.0 174.071503 36.0 183.444504 32.0 189.076706 520.0 190.080994 57.0 231.087799 48.0 235.1185 659.0 236.122299 50.0 241.021393 33.0 264.445312 38.0 286.706909 35.0 290.6073 34.0 291.10791 39.0 295.709991 36.0 310.240692 34.0 343.222107 37.0 356.813995 46.0 381.176605 521.0 382.179688 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343756 PEPMASS=513.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 320.1286 Da; putative annotation: N/A; putative formula: C16H21N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097179_n:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343756 SCANS=22217 50.241798 79.0 58.083698 71.0 59.010101 84.0 59.012501 999.0 61.056301 63.0 61.499802 64.0 64.883797 72.0 66.316498 78.0 67.1866 76.0 71.012604 511.0 73.028198 117.0 85.028297 175.0 88.945198 77.0 89.023201 717.0 101.022697 90.0 113.023003 90.0 141.080795 112.0 141.091202 294.0 156.041107 77.0 174.955505 249.0 185.081604 720.0 245.083206 222.0 248.106598 105.0 257.082214 110.0 260.104614 465.0 275.130188 294.0 278.117615 174.0 287.092499 126.0 289.073212 91.0 289.109314 165.0 293.139099 227.0 304.096497 143.0 315.091309 84.0 319.118805 393.0 345.100098 399.0 425.183289 191.0 469.170807 137.0 513.162476 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343757 PEPMASS=541.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 200.0307 Da; putative annotation: N/A; putative formula: C5N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:13166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343757 SCANS=22218 45.7668 218.0 46.5914 244.0 47.3526 247.0 58.573399 274.0 59.014198 354.0 71.014 419.0 89.024696 683.0 143.865707 268.0 157.901505 286.0 179.0569 365.0 200.108307 258.0 209.636505 264.0 288.914307 248.0 341.109497 699.0 503.163513 999.0 541.139709 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343758 PEPMASS=570.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 391.1383 Da; putative annotation: N/A; putative formula: C21H22N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343758 SCANS=22219 83.049202 20.0 85.028297 201.0 87.007599 27.0 89.023201 248.0 93.033699 34.0 99.0075 84.0 99.0439 17.0 101.0233 360.0 102.026703 19.0 111.007401 26.0 113.023201 226.0 119.033897 154.0 121.028099 22.0 125.023102 69.0 127.000198 999.0 129.018005 24.0 131.033997 23.0 137.023499 260.0 139.001907 24.0 143.033798 73.0 145.028503 33.0 147.0298 23.0 149.044693 22.0 152.010605 26.0 152.994507 39.0 153.0177 32.0 159.028305 34.0 161.0448 227.0 163.039001 86.0 167.033401 63.0 171.101303 77.0 175.037598 18.0 179.054703 73.0 191.019501 25.0 209.118195 25.0 216.7034 18.0 219.5009 17.0 237.149094 30.0 253.050903 94.0 255.233902 61.0 259.061188 63.0 269.045197 148.0 270.049713 28.0 282.05661 17.0 283.059509 17.0 297.078705 116.0 304.91391 19.0 323.053711 17.0 341.2323 18.0 417.249207 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343759 PEPMASS=709.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 43.9845 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343759 SCANS=22220 96.9599 15.0 113.024101 22.0 125.0242 10.0 133.029297 79.0 135.044998 70.0 161.024094 999.0 162.027496 36.0 173.516907 15.0 173.538498 121.0 173.561905 15.0 179.035095 22.0 289.038605 44.0 297.097504 10.0 315.109009 16.0 461.165894 36.0 503.1763 77.0 665.108276 11.0 665.208191 524.0 665.395386 12.0 666.211426 72.0 709.203125 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343760 PEPMASS=929.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 750.412 Da; putative annotation: N/A; putative formula: C52H54N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3230:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343760 SCANS=22221 89.022697 104.0 89.966599 14.0 95.012604 77.0 101.024597 307.0 113.0242 194.0 115.038597 116.0 119.035004 313.0 125.022797 142.0 143.034302 157.0 149.043503 44.0 161.0439 265.0 163.058899 90.0 179.017807 31.0 179.055298 115.0 179.358505 43.0 205.071198 30.0 213.093094 37.0 225.072906 26.0 271.779388 12.0 292.395203 77.0 306.088989 18.0 575.355286 31.0 576.367371 61.0 721.418518 408.0 722.416382 69.0 737.418823 55.0 740.099609 203.0 742.996582 40.0 791.422119 21.0 811.710327 29.0 876.541687 38.0 883.47052 999.0 883.742371 41.0 884.045471 28.0 884.476013 297.0 884.707886 36.0 885.506775 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343761 PEPMASS=221.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 62.0015 Da; putative annotation: N/A; putative formula: C2H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:3127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343761 SCANS=22222 93.038902 207.0 105.069504 102.0 106.0401 204.0 106.047997 68.0 107.053101 34.0 108.019402 138.0 109.0299 69.0 121.025803 36.0 121.065399 291.0 131.044907 473.0 133.028305 343.0 147.034805 80.0 148.052307 282.0 149.048203 121.0 149.059402 525.0 158.036194 229.0 159.044495 999.0 161.020905 336.0 162.029999 442.0 177.052505 856.0 203.029694 94.0 221.042099 467.0 221.055603 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343762 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 418.1631 Da; putative annotation: N/A; putative formula: C25H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H1:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343762 SCANS=22223 59.013199 686.0 71.013199 427.0 83.013802 288.0 89.0242 565.0 91.916298 284.0 101.024101 287.0 118.923302 275.0 145.051193 384.0 208.075302 312.0 210.951706 267.0 240.513107 276.0 266.23111 290.0 359.231689 309.0 389.161896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343763 PEPMASS=297.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 77.0363 Da; putative annotation: N/A; putative formula: C4H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343763 SCANS=22224 59.013699 501.0 61.927898 30.0 71.013802 283.0 71.015999 52.0 73.029404 342.0 74.580101 25.0 78.447304 29.0 82.206398 26.0 82.381699 28.0 85.029503 95.0 87.008698 27.0 89.024399 310.0 97.029503 30.0 99.008698 62.0 101.024399 108.0 113.024498 89.0 113.801201 33.0 117.019402 638.0 119.035103 138.0 123.6464 25.0 126.489601 32.0 127.1063 28.0 132.312897 32.0 133.050507 31.0 135.045303 90.0 135.066406 127.0 140.9729 25.0 147.9021 50.0 147.910797 88.0 147.920502 99.0 147.929504 75.0 147.938095 47.0 147.947296 30.0 153.019501 68.0 156.228897 29.0 156.646805 28.0 158.039902 31.0 160.976593 36.0 161.045593 96.0 163.427399 27.0 173.499496 60.0 173.975006 32.0 179.056198 136.0 202.078796 999.0 202.095993 205.0 202.100601 129.0 221.327301 30.0 231.013596 30.0 297.119385 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343764 PEPMASS=336.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 143.0371 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343764 SCANS=22225 51.168098 153.0 52.0387 154.0 54.323002 141.0 58.162601 146.0 59.012501 504.0 72.083099 158.0 72.991699 599.0 73.028 316.0 75.427101 168.0 78.948997 211.0 79.208603 196.0 85.028 523.0 89.023003 285.0 91.805496 201.0 91.858101 180.0 103.002403 318.0 113.0233 999.0 116.0495 311.0 123.7379 170.0 124.966499 173.0 160.039795 304.0 193.034805 613.0 208.423996 170.0 244.8638 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343765 PEPMASS=327.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 118.0479 Da; putative annotation: N/A; putative formula: C2H6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343765 SCANS=22226 59.013699 811.0 61.989498 49.0 71.016403 157.0 83.017502 170.0 85.029503 115.0 89.025703 88.0 91.055496 919.0 120.045097 136.0 131.034897 71.0 153.028595 999.0 163.066193 317.0 171.104401 81.0 191.052307 429.0 201.114594 352.0 327.212494 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343766 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 204.1518 Da; putative annotation: N/A; putative formula: C7H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_049:scan:3714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343766 SCANS=22227 57.033699 708.0 59.012798 999.0 61.834499 155.0 63.803699 154.0 71.050003 172.0 72.992302 478.0 73.028503 587.0 75.007896 199.0 81.269501 157.0 83.011703 157.0 83.048798 258.0 85.028702 308.0 87.007599 679.0 88.151604 144.0 95.0485 202.0 97.0289 202.0 97.064598 226.0 99.0439 210.0 105.986397 181.0 109.064301 240.0 111.008003 230.0 111.044403 291.0 113.023598 247.0 113.058998 282.0 121.0653 248.0 123.045097 172.0 125.059303 222.0 135.0802 190.0 137.095703 175.0 139.075607 367.0 139.110703 188.0 141.0905 251.0 149.060501 214.0 151.111893 176.0 153.091202 202.0 156.581406 164.0 177.128006 210.0 178.263199 228.0 181.085693 185.0 203.1427 266.0 205.159607 255.0 217.158997 296.0 231.175293 368.0 283.457397 214.0 337.186615 175.0 381.180603 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343767 PEPMASS=339.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 72.0226 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343767 SCANS=22228 43.019001 86.0 44.998199 172.0 57.031601 86.0 59.010899 270.0 59.857101 37.0 64.968803 37.0 65.810898 37.0 69.034897 37.0 70.793999 37.0 71.014099 172.0 71.7621 37.0 73.029602 129.0 77.002296 86.0 81.028297 37.0 83.0112 86.0 85.025902 290.0 86.0019 37.0 87.007103 999.0 88.779198 37.0 89.0243 215.0 97.026604 215.0 99.002296 43.0 101.021896 215.0 111.010902 129.0 113.0233 498.0 115.040298 43.0 116.926102 86.0 117.9282 86.0 119.038803 43.0 125.018501 43.0 129.020905 86.0 137.018997 43.0 141.017303 86.0 143.037094 43.0 149.002701 37.0 161.046204 86.0 171.026703 86.0 174.999207 43.0 189.031006 43.0 195.040894 37.0 197.152496 37.0 206.100098 37.0 208.979095 37.0 219.058807 43.0 231.026398 43.0 258.973907 37.0 263.013 37.0 277.197998 37.0 279.227997 129.0 339.199402 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343768 PEPMASS=211.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 14.0286 Da; putative annotation: N/A; putative formula: H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_57:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343768 SCANS=22229 110.686996 48.0 140.903 48.0 168.048096 458.0 172.3871 48.0 195.135803 114.0 196.075897 378.0 197.0495 344.0 197.062897 999.0 197.696899 124.0 211.123901 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343769 PEPMASS=257.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 46.0135 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_D6_547:scan:4452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343769 SCANS=22230 51.4524 41.0 55.5592 54.0 68.330704 46.0 77.857597 50.0 78.718002 51.0 78.965202 172.0 94.337799 50.0 96.976097 393.0 98.556396 51.0 102.847198 66.0 108.217201 60.0 124.971397 83.0 130.777496 64.0 150.097198 60.0 169.184799 63.0 181.426697 52.0 191.056396 337.0 196.961197 61.0 209.6689 56.0 211.062698 999.0 225.247604 60.0 235.308594 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343770 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 25.4126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S031:scan:12187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343770 SCANS=22231 101.027901 63.0 103.004204 64.0 107.045303 43.0 113.0243 208.0 123.047501 69.0 146.061905 58.0 148.077103 999.0 149.080399 76.0 185.121796 220.0 187.072906 43.0 187.095901 57.0 187.108597 145.0 190.050797 94.0 191.023193 44.0 191.034607 254.0 191.052795 60.0 191.072495 97.0 191.471497 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343771 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343771 SCANS=22232 55.019501 52.0 59.0149 563.0 69.0355 58.0 73.030502 499.0 83.013397 85.0 85.029297 398.0 87.0084 435.0 87.045998 261.0 91.055199 111.0 95.050903 68.0 97.027802 92.0 99.044502 455.0 109.029198 244.0 113.024002 223.0 113.060097 136.0 115.039902 100.0 122.034203 103.0 123.045303 52.0 125.026398 404.0 127.039902 132.0 135.044006 108.0 137.023895 355.0 137.061905 328.0 139.041107 261.0 153.0233 58.0 153.062393 144.0 163.041504 194.0 167.0345 60.0 170.160599 122.0 171.062698 107.0 179.034607 62.0 180.039398 31.0 181.052704 236.0 193.049103 162.0 197.045807 131.0 199.060394 576.0 209.079102 236.0 211.059906 407.0 227.086899 35.0 253.068298 111.0 271.082092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343772 PEPMASS=676.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 483.3931 Da; putative annotation: N/A; putative formula: C29H57NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-10_neg_1:scan:4334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343772 SCANS=22233 53.702 57.0 54.141102 70.0 57.266701 57.0 59.012798 190.0 71.012802 423.0 72.992203 99.0 75.007698 99.0 81.270798 56.0 85.028503 381.0 87.007698 168.0 98.593002 63.0 99.007797 108.0 103.002998 66.0 113.0233 456.0 121.572304 58.0 191.715607 64.0 199.133102 135.0 221.278793 247.0 227.165497 95.0 242.175293 111.0 257.213287 80.0 260.187408 91.0 270.170197 96.0 278.489594 58.0 303.16449 75.0 482.384796 260.0 500.396515 378.0 614.436829 81.0 658.426025 80.0 676.427673 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343773 PEPMASS=857.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.5823 Da; putative annotation: N/A; putative formula: C45H74O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:12342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343773 SCANS=22234 50.3661 13.0 59.013802 17.0 60.549 16.0 64.250801 13.0 68.2967 14.0 78.954399 21.0 78.959099 367.0 81.3899 13.0 93.299599 15.0 96.969704 79.0 152.996002 279.0 172.059006 14.0 178.282501 20.0 184.269104 14.0 205.196594 20.0 223.001694 156.0 237.693405 16.0 239.410797 14.0 241.012497 699.0 255.233597 999.0 255.265503 26.0 256.237915 27.0 259.022797 67.0 259.243896 78.0 282.252899 28.0 297.038605 76.0 303.233704 723.0 304.237915 24.0 305.248505 42.0 306.252899 28.0 307.256195 27.0 315.049988 41.0 345.560486 18.0 391.226196 173.0 553.278992 88.0 571.289978 21.0 742.047119 16.0 857.5177 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343774 PEPMASS=360.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_B_NEG:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343774 SCANS=22235 53.197102 12.0 54.2243 14.0 59.824699 13.0 64.190804 12.0 76.230499 13.0 89.485298 14.0 99.758499 15.0 104.664101 15.0 122.035202 12.0 126.8423 14.0 132.0056 16.0 150.067001 23.0 177.091507 26.0 193.392105 14.0 221.935501 22.0 230.131393 15.0 240.102997 17.0 244.110001 24.0 250.755203 17.0 254.119202 26.0 255.126694 178.0 256.134491 161.0 270.187012 187.0 273.139008 34.0 273.184692 16.0 280.171387 31.0 292.120209 19.0 298.145294 15.0 298.181396 312.0 299.116913 167.0 299.16391 25.0 300.123505 47.0 314.177887 68.0 316.155487 28.0 316.192413 71.0 342.130493 21.0 342.171204 902.0 360.182709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343775 PEPMASS=527.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 334.0543 Da; putative annotation: N/A; putative formula: C13H18O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_120:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343775 SCANS=22236 59.014301 113.0 64.367699 17.0 72.989899 57.0 72.994904 117.0 73.0261 134.0 73.031403 251.0 83.013496 24.0 85.029198 373.0 87.007202 999.0 87.013802 94.0 95.011101 24.0 95.016899 32.0 99.0112 34.0 101.019203 32.0 101.027397 74.0 103.034203 29.0 103.042397 104.0 113.0242 575.0 115.003403 544.0 129.016403 31.0 129.025803 22.0 131.030197 245.0 131.042603 94.0 146.404495 33.0 146.427399 39.0 146.448593 26.0 157.017197 299.0 165.022095 22.0 175.024597 665.0 178.247604 20.0 183.026596 32.0 193.029297 79.0 201.566299 21.0 217.047394 19.0 229.022598 27.0 229.045593 46.0 273.024414 98.0 291.033997 34.0 325.302002 18.0 364.147095 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343776 PEPMASS=247.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343776 SCANS=22237 55.017601 41.0 57.033298 55.0 59.012501 30.0 67.0177 16.0 69.033203 113.0 71.012398 52.0 72.991699 33.0 73.028099 30.0 78.957603 96.0 79.956001 117.0 80.963997 97.0 81.033203 46.0 83.012497 44.0 83.048897 36.0 85.028198 206.0 87.007401 23.0 87.044098 13.0 93.033501 21.0 95.012398 83.0 97.028297 44.0 99.0075 27.0 99.0439 18.0 101.023201 56.0 111.0065 28.0 111.0439 55.0 113.023003 530.0 121.027901 15.0 123.007103 18.0 123.043602 45.0 124.015198 14.0 125.0233 59.0 127.740997 12.0 131.014496 16.0 137.023605 22.0 139.002197 150.0 139.039093 16.0 145.093994 13.0 152.993805 14.0 154.998505 27.0 157.012894 465.0 157.877594 12.0 167.034302 29.0 187.0233 13.0 203.000504 20.0 203.056793 12.0 229.035004 42.0 246.992096 60.0 247.046005 999.0 247.074799 18.0 247.084702 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343777 PEPMASS=581.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 240.0416 Da; putative annotation: N/A; putative formula: C6H12N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343777 SCANS=22238 59.012501 31.0 61.986801 14.0 71.012398 25.0 72.9916 29.0 74.715302 14.0 88.986603 30.0 89.022903 36.0 91.797302 32.0 99.006897 17.0 101.023102 24.0 109.028099 47.0 113.0233 14.0 123.043602 37.0 133.028305 79.0 134.036301 32.0 134.816406 14.0 135.0439 818.0 136.0466 14.0 137.022995 29.0 151.038803 23.0 160.015701 15.0 161.0233 573.0 163.039795 20.0 175.038696 69.0 176.046707 14.0 177.018402 51.0 177.053894 24.0 179.017593 17.0 179.022095 17.0 179.033905 924.0 179.050003 26.0 180.037903 25.0 187.039795 16.0 191.034698 22.0 193.050095 46.0 197.044998 38.0 219.0298 56.0 221.044998 60.0 233.902695 14.0 239.034698 24.0 257.045197 999.0 258.047913 20.0 273.111694 18.0 297.075897 14.0 300.362 18.0 323.076202 81.0 341.06601 162.0 355.103088 34.0 535.144714 20.0 549.070618 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343778 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 178.1154 Da; putative annotation: N/A; putative formula: C15H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301307_JF_TARA_TREC_SPE_DOM_002_Z00_PPL_4_Neg:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343778 SCANS=22239 57.0336 327.0 59.012901 804.0 69.033798 155.0 71.013 231.0 71.049103 172.0 72.992302 482.0 73.028503 578.0 75.007797 184.0 78.918098 452.0 79.956497 550.0 80.915802 336.0 80.964401 999.0 81.033699 171.0 83.0494 253.0 85.028603 194.0 87.007698 322.0 87.044197 211.0 95.049103 172.0 96.959198 691.0 97.028397 323.0 97.064697 287.0 99.008102 219.0 101.0233 201.0 109.028603 185.0 111.008102 228.0 111.044098 217.0 113.023598 222.0 116.927498 286.0 121.065002 255.0 123.044197 254.0 125.022797 172.0 126.904198 478.0 127.039299 256.0 135.080505 203.0 137.060303 218.0 137.096405 212.0 147.080704 158.0 149.060196 205.0 149.096603 185.0 151.075607 213.0 161.060394 165.0 163.076004 176.0 177.112701 294.0 189.090805 161.0 218.481903 601.0 229.123703 163.0 369.204102 155.0 475.234406 383.0 519.146484 565.0 519.249878 731.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343779 PEPMASS=607.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 132.1529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096977_n:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343779 SCANS=22240 56.791199 245.0 59.012299 778.0 67.268097 189.0 71.012299 483.0 72.485298 198.0 75.289803 190.0 75.652199 203.0 77.137299 208.0 85.028 258.0 89.023003 999.0 101.0233 305.0 112.9842 259.0 113.023399 299.0 115.180603 268.0 131.138107 256.0 193.106201 313.0 201.600494 258.0 404.050415 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343780 PEPMASS=370.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 111.0322 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343780 SCANS=22241 82.030296 88.0 84.045998 19.0 109.078003 13.0 110.026001 25.0 112.041496 15.0 114.057098 11.0 127.051903 60.0 128.035904 999.0 130.087601 219.0 167.0811 13.0 167.117706 14.0 171.148895 12.0 180.100998 51.0 195.075806 16.0 197.127899 67.0 223.108902 14.0 238.083099 105.0 239.067001 113.0 241.119095 73.0 308.161713 49.0 352.151886 103.0 370.161011 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343781 PEPMASS=369.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 190.0655 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A10_Peach_Peach1:scan:29 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343781 SCANS=22242 59.0131 37.0 61.009899 82.0 71.013496 273.0 73.028999 30.0 85.010101 57.0 85.029404 73.0 89.024803 15.0 95.013702 12.0 97.029198 32.0 99.025597 15.0 101.024902 68.0 109.0298 12.0 113.025101 85.0 115.020699 95.0 129.037598 16.0 163.062302 12.0 171.046997 43.0 181.0728 16.0 187.042999 25.0 189.058395 389.0 206.072205 23.0 207.069397 999.0 249.078903 83.0 261.081207 15.0 279.092407 385.0 309.100006 40.0 369.122314 675.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343782 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 162.0532 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343782 SCANS=22243 54.726002 307.0 54.898201 313.0 71.012901 630.0 73.490501 320.0 74.1717 324.0 85.929703 290.0 87.801598 291.0 89.023399 492.0 97.028503 309.0 101.023003 895.0 113.023102 999.0 126.445702 308.0 128.034195 333.0 161.0448 956.0 179.055099 726.0 205.097397 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343783 PEPMASS=215.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 19.979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_44_Top10_posneg:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343783 SCANS=22244 59.012901 128.0 59.0131 308.0 59.013302 385.0 59.0135 287.0 59.013802 158.0 71.012703 118.0 71.013 385.0 71.013298 717.0 71.013603 999.0 71.013901 811.0 71.014099 459.0 71.014397 127.0 85.029297 123.0 85.029701 133.0 85.030098 101.0 89.023499 148.0 89.023903 376.0 89.0243 631.0 89.024696 754.0 89.025101 537.0 89.025497 284.0 94.924896 96.0 94.9254 97.0 101.023399 126.0 101.023903 290.0 101.024399 371.0 101.024902 275.0 101.025299 150.0 113.0243 105.0 113.035698 108.0 113.036201 112.0 153.065994 167.0 153.066895 214.0 153.067703 195.0 153.068604 125.0 177.038406 207.0 177.039597 393.0 177.040695 532.0 177.041794 411.0 177.042892 232.0 179.053802 110.0 179.054993 160.0 179.056107 172.0 179.057297 137.0 215.029297 160.0 215.030807 337.0 215.032303 527.0 215.033798 557.0 215.035294 375.0 215.036804 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343784 PEPMASS=850.556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 447.38 Da; putative annotation: N/A; putative formula: C23H45N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC08:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343784 SCANS=22245 327.231201 758.0 327.234009 999.0 403.177185 945.0 714.506226 764.0 746.491394 677.0 790.509094 818.0 790.540405 919.0 790.544922 845.0 791.536926 188.0 791.675476 208.0 792.31488 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343785 PEPMASS=315.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 89.0102 Da; putative annotation: N/A; putative formula: C2H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC15:scan:9427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343785 SCANS=22246 109.913696 68.0 226.0289 999.0 227.996902 317.0 271.044006 851.0 271.051788 554.0 271.057098 885.0 272.052094 756.0 289.982208 74.0 315.032715 311.0 315.038391 520.0 315.044006 304.0 315.046814 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343786 PEPMASS=403.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 224.0318 Da; putative annotation: N/A; putative formula: C10H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:6586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343786 SCANS=22247 50.1078 68.0 55.047298 83.0 56.311699 71.0 57.232498 78.0 59.013 474.0 60.370201 82.0 61.845798 79.0 62.2379 82.0 71.0131 356.0 85.028999 124.0 87.565002 89.0 89.024002 392.0 91.612602 90.0 91.9142 94.0 95.640999 82.0 101.023903 124.0 110.226601 100.0 112.525299 104.0 130.953094 99.0 137.0242 132.0 149.195602 104.0 153.555893 102.0 165.018906 222.0 165.773499 91.0 169.014099 264.0 179.000107 110.0 179.071701 134.0 190.807602 97.0 197.045303 232.0 208.001602 310.0 209.009293 599.0 239.962906 126.0 240.394302 114.0 241.035797 223.0 251.019699 438.0 252.022598 109.0 274.690704 102.0 283.046112 277.0 311.042511 209.0 343.067291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343787 PEPMASS=479.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 300.0613 Da; putative annotation: N/A; putative formula: C5H8N12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343787 SCANS=22248 59.012501 381.0 61.7869 60.0 71.012398 202.0 72.897903 61.0 79.956001 202.0 80.963898 159.0 85.028 115.0 89.022903 198.0 96.968002 94.0 101.022903 159.0 107.983803 58.0 113.022903 146.0 113.348999 65.0 113.591797 62.0 133.113693 67.0 136.990005 82.0 161.043503 72.0 179.054596 518.0 199.401993 66.0 221.065094 573.0 263.076904 266.0 293.086792 120.0 311.098694 121.0 353.109192 999.0 401.165497 83.0 479.11499 827.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343788 PEPMASS=513.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 348.1066 Da; putative annotation: N/A; putative formula: C15H24O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096815_n:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343788 SCANS=22249 59.012402 999.0 60.776199 155.0 71.012299 713.0 75.007301 992.0 85.027603 217.0 87.0075 166.0 89.023399 287.0 96.9589 799.0 101.023003 293.0 113.022903 448.0 129.018097 315.0 131.033798 181.0 147.028793 228.0 200.067505 188.0 236.716904 173.0 299.71521 178.0 340.624207 170.0 355.160095 170.0 513.146729 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343789 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 248.1053 Da; putative annotation: N/A; putative formula: C7H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343789 SCANS=22250 55.018002 202.0 57.0336 235.0 59.012798 728.0 66.008904 190.0 68.644501 188.0 69.033203 221.0 71.012703 315.0 72.992203 564.0 73.028603 999.0 75.007599 811.0 80.734497 190.0 81.033401 242.0 83.012604 249.0 85.028801 342.0 87.007797 674.0 87.044098 200.0 94.775299 164.0 96.386398 181.0 97.028397 419.0 99.007896 256.0 99.044403 460.0 100.490997 172.0 101.023499 243.0 109.065201 341.0 111.044601 280.0 113.023697 220.0 113.059998 385.0 121.065498 193.0 123.044403 341.0 125.0242 286.0 127.0392 224.0 129.018097 310.0 131.034393 181.0 135.081497 290.0 139.039307 237.0 153.054306 196.0 163.0755 296.0 170.470505 176.0 172.270203 202.0 187.078003 205.0 203.032394 157.0 219.629593 283.0 219.655594 830.0 247.097305 250.0 259.133209 172.0 291.123199 219.0 303.160004 299.0 369.933594 186.0 443.194092 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343790 PEPMASS=744.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 485.5008 Da; putative annotation: N/A; putative formula: C24H59N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2br_neg:scan:9312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343790 SCANS=22251 55.937599 127.0 57.810001 140.0 59.604698 125.0 71.6549 151.0 78.957901 755.0 85.9953 196.0 86.619102 169.0 92.218803 999.0 96.813499 135.0 96.9683 145.0 163.136093 168.0 169.915497 141.0 176.748306 164.0 241.010498 286.0 281.830811 153.0 293.764008 158.0 450.670502 180.0 486.200989 181.0 530.374512 187.0 582.474976 283.0 624.476074 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343791 PEPMASS=1025.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 846.4313 Da; putative annotation: N/A; putative formula: C40H62N8O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343791 SCANS=22252 71.0168 179.0 75.226501 67.0 87.006798 92.0 89.024803 144.0 101.023399 112.0 113.024101 439.0 114.031197 74.0 119.033203 310.0 125.024498 125.0 143.035095 117.0 152.985306 99.0 161.043198 103.0 179.053604 650.0 181.212204 39.0 217.158997 57.0 395.27359 65.0 520.173096 53.0 542.116821 62.0 595.324707 87.0 600.094116 62.0 700.329224 43.0 767.387878 57.0 799.407715 640.0 817.4021 33.0 821.07251 69.0 947.438416 62.0 963.502075 29.0 979.479187 999.0 980.48053 427.0 980.646484 51.0 984.495178 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343792 PEPMASS=703.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 542.3121 Da; putative annotation: N/A; putative formula: C38H42N2O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343792 SCANS=22253 52.326599 251.0 58.1866 248.0 59.012901 891.0 62.394199 267.0 62.713799 275.0 70.795403 259.0 71.005898 218.0 71.012901 794.0 73.028603 328.0 73.684196 247.0 89.023598 315.0 101.023499 724.0 101.089401 264.0 113.023598 516.0 135.073303 231.0 143.0858 283.0 153.7612 252.0 158.478607 252.0 161.045197 399.0 166.9664 263.0 179.780701 261.0 254.386002 296.0 303.496887 730.0 303.519806 544.0 311.871613 276.0 362.647614 331.0 387.269104 285.0 397.224213 520.0 479.266296 700.0 510.810303 290.0 543.281372 626.0 625.322815 999.0 697.778198 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343793 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 195.1146 Da; putative annotation: N/A; putative formula: C13H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E11:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343793 SCANS=22254 51.9683 127.0 57.033699 150.0 59.013302 999.0 71.013298 329.0 71.495903 140.0 85.029099 235.0 89.0242 699.0 97.7061 135.0 99.045197 244.0 101.0243 243.0 111.081299 223.0 119.035004 337.0 151.967102 151.0 153.092499 160.0 164.761597 139.0 171.1026 232.0 173.082596 231.0 180.397507 147.0 187.098999 229.0 202.062805 304.0 217.087402 178.0 218.059204 662.0 232.075195 284.0 233.083496 402.0 233.912704 134.0 247.097 316.0 392.725098 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343794 PEPMASS=248.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 36.9612 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343794 SCANS=22255 59.013 352.0 60.0163 18.0 68.049797 30.0 70.029099 16.0 71.0131 138.0 73.028801 45.0 74.024002 78.0 78.958397 308.0 86.024002 13.0 87.008202 20.0 88.039803 999.0 89.023903 271.0 96.008698 23.0 96.959702 15.0 96.9692 607.0 101.024002 559.0 102.027496 45.0 103.028198 16.0 110.985001 147.0 113.0242 36.0 114.019402 138.0 115.003403 17.0 119.034698 602.0 119.039101 21.0 120.0382 59.0 121.038902 17.0 130.050705 71.0 130.086899 13.0 131.034698 13.0 134.0457 108.0 135.029694 38.0 136.981506 55.0 143.034607 15.0 149.045197 42.0 160.061401 49.0 165.040497 28.0 172.940796 30.0 179.056 14.0 189.051895 30.0 191.055496 18.0 193.071899 17.0 204.087494 14.0 209.066299 98.0 211.082108 442.0 212.086105 42.0 215.952103 13.0 216.947906 68.0 234.958603 27.0 247.028503 22.0 247.039398 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343795 PEPMASS=995.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 844.2873 Da; putative annotation: N/A; putative formula: C57H40N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-02:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343795 SCANS=22256 50.5942 86.0 52.022701 101.0 55.367699 86.0 57.157902 92.0 59.0131 255.0 62.672401 104.0 64.142303 111.0 71.013199 332.0 73.0289 254.0 83.049698 119.0 85.028999 442.0 89.024002 144.0 91.913399 136.0 95.013397 242.0 96.969299 108.0 97.029099 155.0 99.0448 152.0 101.0242 432.0 106.0075 106.0 106.342201 117.0 113.0243 999.0 121.084702 114.0 127.040001 364.0 133.050507 824.0 137.9133 116.0 150.302795 94.0 153.850601 100.0 167.501801 123.0 185.007706 109.0 190.457703 99.0 201.077103 199.0 206.177399 108.0 211.420395 114.0 274.761902 115.0 322.340393 113.0 346.980713 108.0 355.663391 105.0 370.734985 127.0 375.147095 142.0 555.335205 114.0 573.731384 136.0 602.279175 131.0 678.450989 114.0 775.62793 177.0 839.204529 122.0 842.038879 135.0 884.080017 149.0 891.352783 125.0 939.170105 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343796 PEPMASS=326.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 133.0531 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D103_NEG:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343796 SCANS=22257 52.499199 58.0 52.789799 70.0 55.834499 59.0 71.013199 141.0 73.028801 100.0 78.878502 65.0 79.994598 58.0 85.028702 231.0 89.023804 85.0 94.029099 105.0 95.013199 107.0 99.3992 62.0 100.039803 80.0 101.023697 99.0 105.0186 339.0 107.036903 106.0 107.071999 77.0 113.023697 378.0 118.065399 354.0 119.0494 103.0 121.107903 69.0 125.735901 75.0 128.034393 71.0 144.080994 862.0 146.045105 485.0 147.044098 79.0 149.059692 128.0 150.055298 552.0 164.070602 134.0 165.970398 81.0 168.0811 81.0 172.075897 76.0 173.474197 255.0 174.091202 97.0 175.023499 78.0 186.091599 780.0 206.081299 999.0 233.890198 72.0 282.133606 146.0 315.266907 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343797 PEPMASS=263.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Etilefrine (delta mass: 82.9204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC07_MSMS_200_400:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343797 SCANS=22258 55.444302 37.0 65.003098 57.0 65.510597 37.0 79.957199 116.0 93.034798 666.0 99.925797 800.0 110.971397 43.0 121.029503 999.0 121.682198 47.0 126.325699 47.0 133.511703 56.0 150.031998 403.0 165.055801 115.0 177.903305 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343798 PEPMASS=302.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 127.0638 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343798 SCANS=22259 53.5895 67.0 57.033199 67.0 59.012501 523.0 66.743401 71.0 71.012299 315.0 75.007301 242.0 85.028 481.0 86.031502 166.0 87.007401 205.0 89.023003 206.0 91.170898 88.0 95.012199 161.0 96.702103 78.0 99.007301 321.0 110.0233 999.0 113.023003 409.0 115.0028 109.0 117.017998 137.0 125.023102 665.0 126.026398 613.0 126.055 926.0 128.034195 150.0 131.318497 81.0 179.476501 80.0 208.508408 89.0 282.805298 102.0 302.087402 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343799 PEPMASS=651.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 310.214 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343799 SCANS=22260 53.5177 132.0 56.8997 133.0 59.013 823.0 60.799301 143.0 61.135101 136.0 71.0131 844.0 73.028801 137.0 79.129402 136.0 83.049599 856.0 85.029099 226.0 89.023804 815.0 91.912804 368.0 101.024101 643.0 101.060501 269.0 109.029503 188.0 112.375397 167.0 112.985802 188.0 113.0243 785.0 121.029297 414.0 125.0242 337.0 131.778 184.0 137.445206 160.0 139.430496 159.0 140.698303 161.0 157.626907 158.0 168.676605 178.0 169.014297 291.0 171.102905 667.0 190.462402 170.0 205.0867 359.0 209.118195 173.0 211.134003 188.0 219.102997 740.0 235.0625 264.0 277.523712 190.0 314.027008 190.0 314.969788 204.0 327.218201 702.0 341.139404 999.0 342.144287 226.0 370.128387 171.0 408.19989 200.0 410.109009 202.0 462.869202 203.0 484.881592 216.0 491.249115 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343800 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343800 SCANS=22261 59.013199 999.0 68.554802 83.0 68.575401 75.0 71.012901 76.0 71.0383 76.0 72.992599 133.0 73.028999 155.0 81.033897 79.0 83.049797 79.0 85.028999 160.0 87.044701 156.0 88.903 90.0 97.550499 85.0 99.044899 306.0 101.060699 108.0 108.986298 87.0 111.081398 204.0 113.060898 109.0 125.060799 401.0 125.097397 162.0 131.071899 108.0 139.306793 92.0 141.091904 97.0 143.071793 96.0 145.050903 348.0 153.128799 135.0 159.066696 93.0 173.082108 589.0 185.119095 105.0 187.098206 215.0 197.117996 196.0 209.0802 271.0 231.282593 89.0 239.130096 129.0 241.1082 217.0 253.094498 180.0 257.139496 99.0 269.602814 87.0 303.181213 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343801 PEPMASS=847.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 638.3719 Da; putative annotation: N/A; putative formula: C40H50N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343801 SCANS=22262 59.012699 555.0 66.970901 827.0 66.972603 103.0 69.033401 75.0 71.012703 497.0 73.732002 66.0 73.8592 63.0 75.7957 69.0 85.028503 125.0 89.023499 474.0 101.023399 357.0 108.1763 61.0 113.023499 83.0 114.474602 77.0 122.101303 58.0 131.569107 60.0 146.060303 140.0 149.033905 73.0 178.072906 95.0 179.498901 72.0 191.055603 883.0 253.2173 999.0 267.236298 65.0 296.101105 81.0 304.023987 71.0 323.161896 361.0 324.833405 64.0 365.171814 139.0 367.697998 69.0 755.588501 70.0 778.224792 75.0 786.474976 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343802 PEPMASS=451.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 226.1001 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_neg_2:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343802 SCANS=22263 57.0336 292.0 59.012901 999.0 71.012497 354.0 71.049004 264.0 72.992104 517.0 73.028603 338.0 75.007698 598.0 78.917801 363.0 79.9561 277.0 80.915802 263.0 80.963997 412.0 85.028397 573.0 87.007599 725.0 91.202202 191.0 96.9589 255.0 97.028603 354.0 97.065002 221.0 99.0438 419.0 109.028702 237.0 111.044098 368.0 112.984703 304.0 113.023598 296.0 113.059799 259.0 115.039299 194.0 116.9272 255.0 121.065002 350.0 123.044502 458.0 123.080704 296.0 125.023499 288.0 125.059799 349.0 126.904099 333.0 135.044403 255.0 137.059998 550.0 139.0392 315.0 149.059692 299.0 151.075394 284.0 157.338898 187.0 163.076202 420.0 165.054794 220.0 167.034805 242.0 220.844498 768.0 221.0811 217.0 243.103897 254.0 259.097504 236.0 271.135986 197.0 283.134613 255.0 313.145386 232.0 363.181396 324.0 451.15271 891.0 451.202301 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343803 PEPMASS=263.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 88.0477 Da; putative annotation: N/A; putative formula: C3H8N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S3_W1:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343803 SCANS=22264 59.0191 310.0 61.989399 159.0 80.966103 999.0 85.030899 186.0 87.044601 377.0 101.060097 135.0 107.048798 418.0 109.032402 141.0 111.019203 284.0 113.035698 858.0 119.049202 147.0 129.053802 573.0 151.0383 124.0 181.097595 91.0 183.063797 182.0 203.0578 479.0 219.083694 498.0 263.020691 327.0 263.0336 327.0 263.065002 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343804 PEPMASS=283.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 88.0087 Da; putative annotation: N/A; putative formula: C2H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343804 SCANS=22265 61.9879 304.0 80.965599 401.0 81.966698 161.0 87.0093 222.0 99.009201 118.0 129.034698 809.0 140.033905 211.0 157.035095 223.0 158.037292 336.0 159.048996 412.0 161.082901 113.0 185.0224 565.0 201.065308 337.0 203.039001 762.0 240.043304 138.0 264.982788 483.0 268.035004 681.0 283.034607 999.0 283.059387 300.0 283.2659 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343805 PEPMASS=856.691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 597.6688 Da; putative annotation: N/A; putative formula: C43H83NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:13466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343805 SCANS=22266 59.013699 69.0 63.7533 32.0 69.641098 41.0 71.478104 43.0 78.958801 358.0 89.024399 41.0 96.969803 83.0 152.995697 290.0 168.043793 51.0 178.284698 137.0 194.301697 36.0 223.002106 166.0 241.012207 734.0 255.233505 999.0 255.263794 31.0 259.023285 72.0 259.242401 73.0 262.18631 34.0 263.480499 35.0 268.137604 37.0 297.041809 55.0 303.233704 757.0 315.048889 57.0 391.22699 214.0 461.340302 42.0 553.279785 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343806 PEPMASS=344.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 151.1727 Da; putative annotation: N/A; putative formula: C11H21NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060076:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343806 SCANS=22267 94.877403 65.0 95.241302 82.0 111.256104 82.0 113.024696 512.0 115.066002 71.0 115.8573 74.0 117.922798 74.0 118.5821 73.0 126.759201 84.0 131.035004 111.0 131.048706 82.0 131.387207 77.0 131.410797 73.0 131.419998 111.0 131.425903 97.0 131.445602 115.0 131.450897 86.0 131.455307 123.0 131.465195 228.0 131.470993 249.0 131.476807 108.0 131.487793 198.0 131.495804 80.0 131.500198 334.0 131.505005 250.0 131.513702 110.0 131.974396 70.0 143.160995 78.0 154.108398 71.0 156.725098 64.0 157.014404 91.0 158.709396 66.0 159.6633 67.0 160.464996 67.0 163.024506 84.0 170.665298 75.0 174.028198 74.0 175.025101 190.0 175.482697 83.0 193.035507 999.0 198.790207 122.0 229.143997 113.0 235.046799 72.0 242.037994 70.0 285.1698 181.0 300.511505 81.0 302.596588 64.0 325.166412 171.0 327.144196 134.0 342.872986 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343807 PEPMASS=231.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:blank_swab_1_n_20181015091208:scan:122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343807 SCANS=22268 51.8629 53.0 59.012402 429.0 59.323399 59.0 59.583599 57.0 59.926399 62.0 60.563801 59.0 63.179901 85.0 67.234703 61.0 71.012199 103.0 72.9916 168.0 74.2267 63.0 75.007103 212.0 85.027802 269.0 89.022903 534.0 101.0037 81.0 101.022697 128.0 105.018501 87.0 107.412201 72.0 113.567497 71.0 119.033699 478.0 121.6455 82.0 133.049194 408.0 140.959 74.0 156.953995 107.0 163.060104 999.0 171.0271 96.0 184.904495 89.0 184.949097 375.0 188.9729 84.0 230.984604 81.0 231.049698 187.0 231.068604 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343808 PEPMASS=308.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 129.8636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2040_neg:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343808 SCANS=22269 50.739101 58.0 52.901901 58.0 55.912998 73.0 59.013302 306.0 71.013496 907.0 71.925499 53.0 73.029198 342.0 74.393501 62.0 79.444504 59.0 80.916603 149.0 83.039398 66.0 85.029297 370.0 88.819099 64.0 89.0243 85.0 92.917801 67.0 95.587799 64.0 96.650597 57.0 99.008698 117.0 101.0243 678.0 102.001198 87.0 105.8396 74.0 113.0243 562.0 118.903999 619.0 134.889008 236.0 142.938293 170.0 148.482605 61.0 156.953705 75.0 158.933395 120.0 161.045197 243.0 176.8992 280.0 180.823502 62.0 184.949005 614.0 190.619507 57.0 192.961899 572.0 202.923096 103.0 210.228699 62.0 220.889206 555.0 228.938507 999.0 238.917999 63.0 296.314301 63.0 297.514099 67.0 308.905701 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343809 PEPMASS=206.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 17.9117 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_1-neg:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343809 SCANS=22270 92.350998 20.0 104.903702 34.0 116.052002 24.0 118.869301 16.0 133.960403 36.0 134.950302 47.0 137.016205 12.0 143.076599 18.0 144.964096 23.0 147.014603 36.0 149.030594 30.0 150.096405 19.0 152.975296 19.0 160.957397 15.0 162.075302 51.0 162.931793 264.0 164.913605 168.0 169.083694 22.0 174.847107 18.0 177.121002 75.0 178.171005 25.0 179.295502 27.0 184.110703 31.0 188.206497 54.0 189.034698 999.0 192.078598 65.0 206.221802 65.0 207.135101 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343810 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 104.0631 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_1:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343810 SCANS=22271 57.033501 251.0 59.012798 345.0 60.0182 128.0 69.0336 150.0 71.012802 394.0 72.992104 548.0 73.028297 491.0 75.007698 957.0 85.028503 330.0 87.007797 323.0 87.043999 381.0 97.028198 306.0 99.008003 160.0 99.044197 257.0 101.059898 146.0 107.049301 217.0 109.064796 131.0 111.044403 333.0 113.060501 174.0 121.064796 189.0 123.044701 153.0 125.0597 285.0 135.080795 164.0 137.059799 295.0 137.094803 189.0 139.074997 158.0 151.039307 201.0 151.076004 233.0 153.089996 145.0 169.049805 218.0 179.071198 298.0 193.086807 240.0 195.056396 432.0 219.725998 663.0 220.445999 172.0 281.103607 152.0 299.078003 250.0 299.111908 724.0 299.149597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343811 PEPMASS=162.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of octopamine - 30.0 eV (delta mass: 9.9783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343811 SCANS=22272 55.037399 100.0 59.8694 91.0 63.299198 116.0 64.561897 102.0 85.028099 207.0 92.049202 830.0 94.591103 129.0 101.023003 115.0 118.028397 418.0 134.060104 999.0 137.577103 100.0 144.044403 225.0 161.081207 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343812 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 150.1046 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343812 SCANS=22273 57.033501 171.0 59.012699 359.0 69.033501 131.0 71.0131 190.0 72.992203 369.0 73.028503 434.0 75.007797 305.0 83.049004 141.0 85.028397 261.0 87.0075 258.0 87.044098 135.0 95.049004 165.0 97.028397 273.0 99.007401 102.0 99.0439 153.0 101.023499 105.0 107.048897 101.0 109.028397 126.0 109.064499 103.0 111.0438 219.0 113.023102 137.0 113.059799 110.0 115.039299 99.0 117.018402 598.0 121.064499 119.0 123.044197 93.0 123.080399 106.0 125.059601 155.0 127.039101 127.0 135.080597 118.0 137.059601 154.0 139.0392 111.0 139.075607 132.0 141.018295 233.0 141.054398 94.0 149.059799 107.0 149.096497 202.0 151.0755 122.0 153.054993 91.0 163.075104 97.0 167.070602 99.0 177.091293 91.0 193.086105 125.0 220.350601 171.0 301.125488 152.0 313.12851 216.0 327.106995 152.0 327.145905 91.0 345.116913 999.0 345.155914 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343813 PEPMASS=627.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 464.241 Da; putative annotation: N/A; putative formula: C25H36O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343813 SCANS=22274 85.029404 10.0 89.024399 69.0 99.008797 94.0 101.024498 242.0 103.0401 97.0 115.040298 31.0 119.035004 60.0 121.029701 36.0 131.035294 24.0 141.656204 11.0 143.035095 73.0 145.050598 43.0 147.901505 15.0 147.909897 21.0 147.928894 19.0 147.938904 12.0 147.947906 11.0 150.032303 34.0 163.061203 834.0 165.055801 103.0 180.043106 13.0 195.066299 89.0 201.180603 11.0 205.071793 158.0 235.082001 14.0 265.092987 121.0 281.043091 17.0 287.000397 22.0 325.114014 132.0 336.100189 13.0 337.071808 13.0 340.095306 15.0 355.118988 45.0 367.118805 73.0 477.296814 10.0 515.170227 10.0 551.191406 18.0 554.385193 10.0 581.075806 48.0 581.203125 300.0 627.076782 22.0 627.302124 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343814 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 242.1886 Da; putative annotation: N/A; putative formula: C14H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:6361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343814 SCANS=22275 53.766499 99.0 57.0331 198.0 59.012501 388.0 60.877499 108.0 65.612999 111.0 71.012497 496.0 72.991798 351.0 75.007401 643.0 76.919403 111.0 85.028 629.0 85.272598 132.0 85.404198 116.0 87.007301 516.0 99.007401 292.0 99.318199 122.0 111.471703 147.0 113.023399 723.0 166.610992 135.0 174.954895 145.0 183.617905 118.0 192.130203 141.0 241.180496 250.0 259.191895 451.0 435.223297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343815 PEPMASS=303.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 111.0398 Da; putative annotation: N/A; putative formula: HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:4434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343815 SCANS=22276 82.030403 46.0 108.046898 47.0 110.026604 56.0 125.072899 94.0 127.888298 34.0 146.064499 75.0 148.043503 999.0 150.6548 44.0 154.013794 49.0 157.3228 42.0 167.680405 39.0 170.985306 53.0 173.073807 218.0 174.021194 252.0 178.991394 88.0 194.986603 51.0 198.998795 84.0 199.054596 55.0 215.085693 97.0 219.005295 54.0 241.065201 78.0 254.985397 47.0 259.076996 486.0 268.914886 47.0 282.980804 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343816 PEPMASS=413.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 72.0231 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_62:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343816 SCANS=22277 57.0341 112.0 59.013302 410.0 62.844601 102.0 71.013298 465.0 71.017303 139.0 72.992897 260.0 80.964897 136.0 85.029099 273.0 87.008598 170.0 89.023903 756.0 95.013901 204.0 97.029198 141.0 99.044296 183.0 109.029404 124.0 113.023903 634.0 123.045303 145.0 123.080498 118.0 125.024696 140.0 135.871902 124.0 147.081406 143.0 163.025894 283.0 163.075302 142.0 175.113205 148.0 177.091995 171.0 191.069901 120.0 191.106995 167.0 195.904694 107.0 217.368805 115.0 219.052795 999.0 219.1017 192.0 221.079803 127.0 263.097595 138.0 310.407288 110.0 355.515411 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343817 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 72.021 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:5396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343817 SCANS=22278 57.033001 36.0 58.257099 23.0 59.012199 432.0 71.012199 343.0 75.007103 307.0 81.437599 29.0 85.028198 30.0 89.022797 154.0 93.314697 26.0 101.023102 30.0 116.880699 25.0 117.774498 26.0 129.018295 43.0 130.624496 28.0 161.533493 31.0 165.038803 27.0 297.082611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343818 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 318.1678 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343818 SCANS=22279 59.013 398.0 66.354103 85.0 66.415199 69.0 66.631104 69.0 67.150101 87.0 69.353302 90.0 71.013199 302.0 72.167 80.0 72.679001 82.0 72.924103 82.0 73.932999 76.0 83.049797 119.0 83.752701 98.0 89.023903 688.0 91.914101 201.0 98.371399 91.0 100.939903 74.0 101.0242 292.0 112.985397 275.0 113.0242 119.0 118.651604 80.0 119.034798 229.0 125.0243 426.0 128.610306 80.0 131.034897 266.0 136.173401 94.0 143.0345 109.0 149.045395 137.0 155.701004 94.0 161.045395 114.0 169.014099 999.0 179.055893 180.0 215.2556 88.0 246.988693 176.0 266.605499 94.0 288.004089 101.0 289.165588 117.0 300.999115 208.0 356.456909 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343819 PEPMASS=999.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 806.4348 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343819 SCANS=22280 99.015999 33.0 101.025002 60.0 103.001297 81.0 113.024902 194.0 117.019997 51.0 119.034599 114.0 131.037003 79.0 150.053101 44.0 154.977905 48.0 161.046005 39.0 175.024002 44.0 179.056198 50.0 193.035995 999.0 193.159698 27.0 194.036194 66.0 205.072693 39.0 269.087585 42.0 349.028992 32.0 391.3013 42.0 455.318695 187.0 456.066101 28.0 456.321106 85.0 605.408081 28.0 662.403809 30.0 693.315979 36.0 693.344788 42.0 694.348877 54.0 733.41803 38.0 735.362793 30.0 739.348999 32.0 855.403809 139.0 856.447327 26.0 871.456421 26.0 887.372803 31.0 897.422607 48.0 898.430603 35.0 937.458801 28.0 938.439819 25.0 955.48999 31.0 957.079224 30.0 957.470276 202.0 957.560181 30.0 958.886414 27.0 998.404175 25.0 998.441589 59.0 999.015198 33.0 999.299072 37.0 999.444885 725.0 999.826782 27.0 999.946899 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343820 PEPMASS=431.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 221.1054 Da; putative annotation: N/A; putative formula: C12H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC03:scan:14538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343820 SCANS=22281 178.094894 322.0 210.080399 793.0 244.581802 54.0 355.143799 343.0 355.158691 425.0 355.167694 999.0 355.170685 334.0 355.170685 462.0 356.174591 231.0 359.173798 235.0 371.158386 376.0 385.168091 334.0 385.17749 223.0 385.17749 252.0 385.183685 409.0 385.277313 310.0 385.673492 285.0 386.179199 277.0 386.682098 132.0 387.332306 388.0 388.46521 153.0 414.240997 54.0 431.255493 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343821 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 26.0524 Da; putative annotation: N/A; putative formula: C3H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C10:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343821 SCANS=22282 51.027599 51.0 54.443901 56.0 59.013302 584.0 70.289703 62.0 71.013397 567.0 72.992798 569.0 75.0084 168.0 87.045097 129.0 97.0298 84.0 97.065903 147.0 99.081299 70.0 103.001099 92.0 106.435204 68.0 113.024597 63.0 113.097298 93.0 115.076897 147.0 116.928101 70.0 123.081299 101.0 141.056198 80.0 141.092499 496.0 143.499603 74.0 145.087097 91.0 157.123795 122.0 159.030502 402.0 159.1026 85.0 202.891693 99.0 203.092896 258.0 203.129196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343822 PEPMASS=504.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 325.2616 Da; putative annotation: N/A; putative formula: C19H35NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343822 SCANS=22283 59.0131 999.0 59.087502 344.0 59.324001 416.0 60.9203 436.0 65.138702 419.0 71.013298 707.0 71.245903 406.0 72.066299 482.0 76.453697 486.0 85.029297 569.0 89.024399 814.0 92.722099 426.0 101.0242 924.0 113.024399 752.0 113.068604 430.0 120.939598 482.0 123.771896 470.0 135.497803 469.0 138.287201 478.0 161.045303 522.0 169.014206 553.0 184.480804 513.0 199.815002 451.0 201.979202 470.0 212.976807 437.0 212.986801 468.0 263.431793 508.0 290.538605 538.0 324.0513 486.0 373.095093 508.0 425.509613 528.0 470.143188 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343823 PEPMASS=224.803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 45.7468 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:4859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343823 SCANS=22284 71.014099 748.0 72.993401 66.0 83.014198 11.0 85.030197 88.0 87.0093 62.0 89.025101 999.0 95.014702 43.0 101.025497 320.0 113.025803 276.0 119.035896 173.0 126.905701 148.0 131.035095 39.0 143.034897 68.0 149.044907 24.0 156.894897 11.0 161.044907 54.0 179.054306 242.0 224.802902 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343824 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 324.1214 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343824 SCANS=22285 57.033699 308.0 59.012798 567.0 71.012802 426.0 72.992104 958.0 73.028503 999.0 75.007698 528.0 83.012802 426.0 85.028603 484.0 87.007599 688.0 87.043999 316.0 93.033798 219.0 97.028297 671.0 99.007797 370.0 99.044403 340.0 101.023201 386.0 109.028397 253.0 109.064697 240.0 111.007896 283.0 111.044403 311.0 113.023499 448.0 116.927803 404.0 121.065002 357.0 123.044403 423.0 125.024002 320.0 125.059097 355.0 125.8722 218.0 127.038902 295.0 137.060196 258.0 139.039307 356.0 149.059906 322.0 153.054199 319.0 155.034103 305.0 159.028702 260.0 160.841293 626.0 162.838898 995.0 165.054794 434.0 175.075806 218.0 185.0439 228.0 191.106598 235.0 203.072296 213.0 205.085693 241.0 215.071899 244.0 225.874695 347.0 233.081802 228.0 237.077301 232.0 245.119598 233.0 249.076004 311.0 501.136688 267.0 501.160797 356.0 501.200104 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343825 PEPMASS=1025.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 876.4477 Da; putative annotation: N/A; putative formula: C42H72N2O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343825 SCANS=22286 71.012398 959.0 71.3601 118.0 72.991699 325.0 75.007301 141.0 82.952698 999.0 83.012398 169.0 84.071098 142.0 84.949501 199.0 85.028099 837.0 87.007401 250.0 89.022903 378.0 95.012299 285.0 99.007202 358.0 100.757797 143.0 101.023003 660.0 113.023003 425.0 131.033401 265.0 143.034393 172.0 154.994598 222.0 166.994995 185.0 205.120102 157.0 221.065994 310.0 307.0784 135.0 341.099701 168.0 415.682404 167.0 487.870697 171.0 528.504211 157.0 957.502808 233.0 1000.281372 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343826 PEPMASS=549.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 46.0023 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:12034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343826 SCANS=22287 62.573601 242.0 63.797901 233.0 71.006401 248.0 86.771599 289.0 87.998299 270.0 89.023697 999.0 97.270599 283.0 101.023697 518.0 101.100601 325.0 111.787697 301.0 113.023102 443.0 119.033897 678.0 143.033905 385.0 179.054794 574.0 302.053589 311.0 303.255096 324.0 386.587189 411.0 449.497711 364.0 483.639893 409.0 503.157013 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343827 PEPMASS=1315.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1136.3918 Da; putative annotation: N/A; putative formula: C70H60N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343827 SCANS=22288 56.332802 34.0 58.332001 36.0 69.559601 36.0 69.852203 34.0 71.014099 321.0 85.029602 201.0 87.008904 68.0 87.976601 32.0 89.025002 253.0 95.014397 68.0 96.960701 119.0 101.025002 124.0 108.108704 40.0 113.024902 999.0 113.034897 60.0 119.035599 54.0 125.025299 40.0 131.035202 54.0 143.035706 126.0 161.045898 259.0 179.057205 142.0 181.072998 60.0 219.062698 31.0 343.125214 131.0 505.1828 181.0 667.234375 152.0 829.286072 104.0 937.731018 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343828 PEPMASS=1295.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1116.365 Da; putative annotation: N/A; putative formula: C82H54OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Process_Blank_2_NEG:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343828 SCANS=22289 68.630898 101.0 71.014099 352.0 77.2379 114.0 85.030098 260.0 85.886497 83.0 89.024902 306.0 90.870201 97.0 101.024803 524.0 113.024902 828.0 119.035599 191.0 125.025101 367.0 131.0354 111.0 143.035904 142.0 161.046402 416.0 179.0578 307.0 221.067703 262.0 287.079193 120.0 323.1008 124.0 341.106201 117.0 383.122314 999.0 388.47879 102.0 444.986115 92.0 448.603912 105.0 545.173584 775.0 689.219482 108.0 707.227722 629.0 869.284302 538.0 1031.340698 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343829 PEPMASS=989.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 648.3776 Da; putative annotation: N/A; putative formula: C38H52N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343829 SCANS=22290 82.997101 20.0 85.026901 36.0 86.001701 40.0 113.024696 154.0 119.035202 78.0 125.024498 64.0 131.036301 110.0 139.034698 23.0 143.035507 95.0 146.959702 37.0 149.039795 32.0 161.044693 25.0 179.056107 489.0 203.972504 19.0 221.061905 118.0 224.559799 19.0 300.122009 13.0 319.572815 16.0 323.104401 372.0 415.093414 41.0 436.237701 18.0 454.994385 37.0 523.181885 35.0 619.384216 999.0 620.384094 174.0 623.264099 31.0 780.409485 29.0 781.435608 149.0 839.257629 22.0 943.456482 33.0 943.509827 41.0 944.530518 52.0 945.617676 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343830 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 112.0532 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343830 SCANS=22291 57.033298 72.0 59.012501 920.0 71.012497 266.0 73.308403 66.0 75.007401 136.0 79.955902 120.0 80.964302 64.0 81.265701 63.0 85.028099 748.0 87.007599 160.0 89.023201 81.0 95.012497 72.0 99.007698 107.0 111.007103 90.0 111.0438 403.0 113.023102 283.0 117.018303 92.0 124.006203 999.0 129.017899 96.0 155.106796 103.0 175.966293 56.0 201.112595 807.0 207.086594 67.0 225.1492 666.0 227.128601 171.0 229.039703 65.0 243.158798 515.0 262.110901 70.0 269.140411 91.0 273.062897 62.0 287.079315 118.0 287.122009 245.0 287.151398 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343831 PEPMASS=547.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343831 SCANS=22292 57.754299 135.0 59.013302 152.0 71.013702 143.0 78.645302 109.0 82.289398 134.0 89.0242 259.0 92.064102 363.0 97.028999 182.0 101.024101 311.0 103.0037 464.0 106.751701 121.0 113.0243 164.0 122.068802 131.0 141.018906 154.0 143.035095 685.0 145.123398 129.0 161.045105 647.0 179.056 320.0 188.200699 145.0 205.035904 253.0 221.066406 167.0 319.632904 152.0 334.832092 122.0 385.097687 206.0 427.108185 277.0 547.150208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343832 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 76.0317 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343832 SCANS=22293 57.033699 542.0 59.012901 999.0 71.0131 421.0 71.0494 277.0 72.992104 763.0 73.028503 519.0 73.441902 204.0 75.008003 265.0 79.956596 329.0 80.964203 510.0 83.0495 301.0 85.028397 568.0 87.007797 902.0 87.044296 396.0 93.033699 209.0 95.048897 285.0 96.959 685.0 97.065002 289.0 99.007896 297.0 99.044403 364.0 101.023598 378.0 109.064201 229.0 111.044296 339.0 113.023697 382.0 115.039497 283.0 123.044601 315.0 125.023499 308.0 127.039299 287.0 131.0345 251.0 135.081299 388.0 137.060394 597.0 139.039505 384.0 139.075699 307.0 141.054703 235.0 151.076599 252.0 153.055405 230.0 156.138 227.0 165.054993 226.0 165.091599 290.0 168.785004 215.0 170.100906 274.0 203.107697 335.0 225.126007 302.0 225.147507 296.0 239.423599 218.0 339.146515 275.0 383.133606 327.0 401.141113 470.0 445.089905 894.0 445.142212 945.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343833 PEPMASS=565.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 224.1057 Da; putative annotation: N/A; putative formula: C13H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:4238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343833 SCANS=22294 53.923401 65.0 59.012798 254.0 65.276299 65.0 71.012802 156.0 74.531403 57.0 74.652199 58.0 78.958 209.0 89.023399 228.0 95.435501 62.0 99.139999 63.0 101.0233 186.0 103.040398 83.0 108.673401 73.0 112.476303 64.0 113.023399 130.0 119.033897 145.0 129.293503 80.0 143.111893 68.0 156.866592 71.0 161.044205 90.0 167.576202 78.0 175.927704 78.0 179.054794 87.0 179.106995 450.0 212.454697 75.0 219.095596 90.0 223.097107 999.0 245.601303 80.0 259.430908 71.0 265.107513 264.0 303.502014 105.0 323.02771 461.0 325.128204 97.0 353.51001 67.0 403.160889 334.0 445.170685 128.0 505.192108 225.0 520.00238 76.0 565.047974 100.0 565.213013 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343834 PEPMASS=659.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 290.0629 Da; putative annotation: N/A; putative formula: C16H10N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343834 SCANS=22295 59.013802 25.0 72.994102 24.0 73.030403 16.0 85.0289 13.0 87.009499 95.0 101.0243 23.0 103.039597 37.0 113.028999 71.0 115.004601 15.0 129.014694 21.0 131.035797 69.0 149.045197 11.0 157.014297 69.0 175.025101 348.0 221.036301 21.0 273.021088 110.0 291.034912 31.0 299.132111 32.0 351.060211 268.0 356.180389 35.0 401.247711 37.0 423.072906 43.0 465.081696 189.0 483.095612 198.0 483.123596 20.0 485.193512 10.0 507.107697 42.0 551.232971 54.0 555.216125 33.0 570.19281 55.0 581.106201 11.0 599.106873 175.0 615.166321 11.0 615.293274 46.0 623.217224 12.0 624.250916 35.0 641.224915 175.0 641.272827 47.0 641.293823 53.0 641.312317 23.0 650.245483 35.0 658.767212 107.0 658.803894 36.0 659.13269 999.0 659.167297 59.0 659.205383 107.0 659.257874 332.0 659.29718 370.0 659.323975 124.0 659.355286 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343835 PEPMASS=361.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CINCHONINE (delta mass: 68.0695 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VX6T2:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343835 SCANS=22296 96.960197 115.0 221.152695 347.0 293.174713 999.0 315.240509 414.0 361.163513 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343836 PEPMASS=703.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 200.0247 Da; putative annotation: N/A; putative formula: C9H13O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_19:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343836 SCANS=22297 161.038803 914.0 161.046906 627.0 162.052704 603.0 165.162292 268.0 179.049301 761.0 179.055695 664.0 179.055695 999.0 263.081207 554.0 281.090912 487.0 282.451202 292.0 284.098694 853.0 303.076111 530.0 341.093597 652.0 341.105286 646.0 341.105286 761.0 341.108307 670.0 341.111206 554.0 341.117096 573.0 342.115692 305.0 342.671387 323.0 343.101013 926.0 383.115204 530.0 383.121399 591.0 425.129395 487.0 428.145691 640.0 444.150299 725.0 445.148804 713.0 503.157898 597.0 503.161499 719.0 503.1651 786.0 545.146118 786.0 545.172119 652.0 545.175781 439.0 545.179504 652.0 587.179199 542.0 587.179199 554.0 587.183105 365.0 587.183105 365.0 587.183105 615.0 587.18689 341.0 588.188477 390.0 703.182373 372.0 703.186584 365.0 703.190796 420.0 703.190796 597.0 703.190796 621.0 703.190796 670.0 703.19928 396.0 703.19928 439.0 703.19928 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343837 PEPMASS=436.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 275.1007 Da; putative annotation: N/A; putative formula: C11H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060133:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343837 SCANS=22298 113.024498 133.0 127.088699 56.0 129.183197 56.0 131.462204 77.0 131.466705 69.0 131.494003 83.0 131.506302 254.0 131.518295 300.0 131.528198 167.0 131.602798 61.0 131.701294 64.0 157.014099 206.0 159.029907 97.0 161.045303 999.0 173.314102 57.0 175.024704 473.0 176.067993 61.0 178.374603 59.0 186.036804 46.0 188.055695 101.0 190.929901 58.0 193.035507 88.0 198.605392 66.0 201.914001 51.0 210.242706 56.0 228.394302 56.0 243.009399 62.0 257.502808 51.0 259.384308 49.0 259.908386 56.0 265.996185 53.0 272.0112 64.0 293.087189 184.0 312.108002 62.0 313.338593 58.0 318.381592 59.0 319.034912 56.0 337.077209 346.0 369.796814 61.0 376.124115 814.0 418.135712 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343838 PEPMASS=381.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 40.0216 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343838 SCANS=22299 50.696201 103.0 57.0336 248.0 59.013 398.0 71.0131 375.0 72.992401 351.0 73.028603 340.0 75.007896 442.0 81.033501 227.0 85.028503 414.0 87.007797 370.0 87.044403 135.0 89.023399 628.0 97.028801 169.0 99.044296 189.0 101.023201 196.0 109.028503 142.0 110.024002 140.0 111.008499 114.0 111.044296 171.0 112.039398 153.0 113.023399 491.0 113.059799 140.0 115.0392 120.0 121.065598 120.0 123.044197 171.0 126.055496 142.0 133.064407 118.0 133.481995 124.0 137.059692 119.0 139.039902 148.0 149.780594 120.0 151.039597 138.0 160.838501 109.0 177.092102 124.0 225.709198 272.0 231.1017 192.0 257.119598 141.0 275.0979 135.0 275.134186 135.0 293.105988 168.0 293.789398 121.0 337.096313 153.0 337.137512 240.0 363.118988 173.0 381.128113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343839 PEPMASS=383.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 40.0318 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_2:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343839 SCANS=22300 50.529701 162.0 53.498798 131.0 57.033699 210.0 59.012798 664.0 61.2981 138.0 62.048901 146.0 71.012802 449.0 73.028397 353.0 83.012901 199.0 85.028397 378.0 87.007599 236.0 97.028297 250.0 99.007896 267.0 101.0233 241.0 107.048103 152.0 110.023903 211.0 113.0233 444.0 123.044403 151.0 125.024002 210.0 125.060204 191.0 127.0392 268.0 137.059097 186.0 144.7995 134.0 147.080704 232.0 149.096497 173.0 153.055603 176.0 160.840698 232.0 161.096802 179.0 162.838898 199.0 215.105392 211.0 225.570694 436.0 233.118301 186.0 295.119598 356.0 304.121613 146.0 339.108795 419.0 339.147888 289.0 345.16629 448.0 353.492188 175.0 365.084991 214.0 383.097412 973.0 383.144806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343840 PEPMASS=235.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 52.9625 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P97:scan:19799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343840 SCANS=22301 105.179604 114.0 140.930496 114.0 143.522903 114.0 164.078903 670.0 174.991302 931.0 175.991196 999.0 185.886597 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343841 PEPMASS=377.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:3817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343841 SCANS=22302 57.034199 748.0 59.013401 999.0 71.013702 312.0 71.050201 329.0 72.992203 245.0 73.029198 307.0 85.028397 263.0 85.065903 214.0 87.008499 571.0 87.045303 274.0 97.0653 332.0 99.044601 300.0 109.066399 224.0 121.066299 247.0 135.0811 192.0 153.054398 272.0 161.138794 209.0 165.092697 199.0 217.159897 204.0 245.191803 501.0 289.176086 239.0 333.194489 577.0 377.187103 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343842 PEPMASS=352.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 143.037 Da; putative annotation: N/A; putative formula: C9H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:5747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343842 SCANS=22303 59.012199 439.0 68.715797 11.0 71.012199 254.0 73.027802 147.0 75.007004 15.0 83.012299 46.0 83.540001 13.0 85.027603 29.0 87.007301 48.0 89.022598 29.0 92.048897 16.0 99.007103 14.0 100.002197 12.0 101.022797 198.0 109.103897 13.0 113.022797 71.0 116.049698 14.0 118.028503 34.0 119.033798 15.0 120.044197 22.0 127.704903 13.0 128.049698 14.0 131.0345 18.0 132.044098 66.0 134.059799 19.0 144.043701 95.0 144.823502 12.0 146.006195 17.0 146.023407 999.0 146.059799 26.0 147.031204 235.0 148.038895 99.0 150.053299 16.0 158.059906 36.0 160.039001 610.0 161.043793 27.0 172.0392 122.0 174.054703 114.0 178.0495 15.0 179.0215 75.0 184.037598 17.0 185.047607 18.0 186.055496 60.0 202.049805 84.0 214.050705 90.0 228.0672 13.0 232.059799 15.0 292.082214 43.0 310.093109 44.0 352.103302 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343843 PEPMASS=515.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 352.1516 Da; putative annotation: N/A; putative formula: C18H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A7:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343843 SCANS=22304 51.380199 24.0 51.5564 24.0 52.475399 24.0 57.034 106.0 58.3582 27.0 59.0131 361.0 59.015598 27.0 69.358299 28.0 71.013397 60.0 71.702904 25.0 83.013397 414.0 85.029297 102.0 101.024696 131.0 107.007797 30.0 112.016602 28.0 113.024696 100.0 120.691498 29.0 125.024399 59.0 132.658798 37.0 139.484497 31.0 145.050507 487.0 145.060303 43.0 165.091904 404.0 177.277695 34.0 224.121994 31.0 309.134094 999.0 327.144592 711.0 327.18161 39.0 369.155212 156.0 505.206512 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343844 PEPMASS=894.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 715.5174 Da; putative annotation: N/A; putative formula: C46H69NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:6230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343844 SCANS=22305 66.413696 27.0 71.012802 642.0 73.028397 70.0 81.811699 33.0 83.012802 35.0 85.028503 137.0 87.007797 40.0 89.023499 734.0 96.927002 103.0 100.2463 27.0 101.023499 999.0 113.023499 389.0 119.034203 590.0 119.971497 28.0 126.071098 30.0 131.054001 30.0 143.034393 68.0 161.044998 75.0 170.997192 35.0 179.056 242.0 236.894104 53.0 255.232895 31.0 258.126495 30.0 270.3526 31.0 280.264008 48.0 321.985992 32.0 474.420685 38.0 779.791321 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343845 PEPMASS=447.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040"" (delta mass: 44.0629 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B4:scan:5454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343845 SCANS=22306 57.034801 23.0 59.014099 37.0 71.050499 12.0 72.993401 14.0 73.0299 15.0 78.919197 29.0 78.959198 12.0 80.917198 27.0 83.050499 14.0 85.0299 14.0 100.934502 11.0 109.066498 12.0 111.045998 11.0 116.929199 15.0 126.905602 14.0 137.097702 12.0 257.156311 13.0 268.081299 12.0 271.207886 10.0 281.095215 33.0 297.185303 12.0 297.223114 12.0 315.196014 16.0 315.235413 22.0 341.212189 27.0 343.190399 15.0 359.082886 14.0 359.225098 44.0 359.271301 13.0 360.139099 11.0 373.105591 15.0 374.114685 14.0 385.144196 65.0 385.198395 21.0 385.245605 18.0 386.115295 13.0 387.118988 163.0 387.181702 12.0 388.130493 86.0 402.146698 54.0 403.150513 999.0 403.212189 82.0 403.257111 37.0 429.191711 15.0 447.139404 212.0 447.204987 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343846 PEPMASS=185.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 25.8353 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:8552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343846 SCANS=22307 61.987999 93.0 94.226601 29.0 95.8993 36.0 97.915199 31.0 100.933403 354.0 116.0504 146.0 117.928703 30.0 125.097504 44.0 126.103401 29.0 128.050598 53.0 130.066101 364.0 140.050507 193.0 142.054703 44.0 142.066101 999.0 156.045807 31.0 157.053299 47.0 158.061295 89.0 186.055893 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343847 PEPMASS=214.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Ethyltryptamine (delta mass: 26.9844 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_B1_NEG:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343847 SCANS=22308 55.683399 26.0 67.027 28.0 71.719299 32.0 76.249397 34.0 78.598 29.0 98.069199 35.0 105.089798 28.0 124.085403 34.0 125.097198 290.0 126.100502 840.0 143.126297 28.0 186.113907 132.0 187.116898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343848 PEPMASS=495.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 172.0151 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343848 SCANS=22309 78.959099 51.0 96.969597 18.0 127.051804 10.0 128.038193 44.0 150.979095 15.0 153.074097 15.0 211.001801 999.0 236.104095 14.0 280.026703 15.0 315.122009 26.0 323.028107 868.0 354.173187 28.0 405.162109 45.0 451.153687 32.0 494.741608 33.0 495.03421 40.0 495.169708 13.0 495.183594 56.0 495.207306 26.0 495.239899 30.0 495.320587 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343849 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343849 SCANS=22310 146.060501 13.0 159.031998 37.0 174.041397 17.0 174.055496 999.0 218.044907 170.0 218.083801 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343850 PEPMASS=972.731 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 793.6747 Da; putative annotation: N/A; putative formula: C48H95N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SFG-WM_n:scan:6788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343850 SCANS=22311 89.0233 866.0 95.105904 173.0 101.023399 809.0 113.023499 583.0 119.034798 187.0 143.033798 209.0 156.4841 198.0 161.044296 236.0 221.067505 186.0 257.13681 188.0 276.329407 166.0 305.011505 323.0 305.053314 999.0 716.061096 332.0 745.310425 196.0 794.878479 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343851 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 180.0187 Da; putative annotation: N/A; putative formula: C5H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343851 SCANS=22312 51.200901 93.0 59.012501 436.0 60.597599 87.0 69.7976 336.0 71.012299 184.0 78.957497 212.0 83.012604 87.0 87.007401 142.0 89.023201 144.0 96.7817 109.0 101.022903 264.0 102.942001 88.0 113.023102 135.0 119.049103 152.0 122.095299 98.0 123.043297 165.0 127.788597 88.0 135.043701 98.0 151.039001 294.0 163.059402 254.0 170.979996 87.0 185.501404 83.0 244.137802 92.0 359.857697 92.0 361.084991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343852 PEPMASS=372.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 193.0954 Da; putative annotation: N/A; putative formula: C7H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343852 SCANS=22313 55.018101 25.0 56.021301 18.0 57.0336 68.0 59.010201 20.0 59.013 492.0 63.9617 135.0 69.033798 37.0 71.013199 317.0 72.9925 252.0 73.028801 103.0 75.008102 745.0 76.011299 29.0 76.969704 36.0 78.958298 126.0 79.956802 292.0 80.9645 21.0 83.013298 64.0 85.028999 360.0 87.0084 235.0 89.024101 73.0 92.080704 29.0 92.0858 27.0 95.013397 37.0 96.959801 415.0 96.969398 28.0 98.955902 24.0 99.0084 65.0 101.023903 64.0 103.0037 77.0 106.980598 27.0 113.024597 193.0 115.003403 27.0 124.007401 26.0 131.034607 68.0 132.996597 25.0 149.045593 999.0 150.048706 74.0 151.007004 352.0 152.009995 18.0 161.046005 65.0 179.056107 432.0 180.060806 19.0 191.056 137.0 193.017899 20.0 193.035706 78.0 205.072098 37.0 209.067703 23.0 235.0392 22.0 274.000092 27.0 313.019104 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343853 PEPMASS=266.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 101.9491 Da; putative annotation: N/A; putative formula: C2H-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:49_b1t4_Nrp:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343853 SCANS=22314 57.784599 44.0 61.3386 46.0 75.191101 45.0 78.958 761.0 81.044899 58.0 85.028603 91.0 101.023201 64.0 103.039597 77.0 129.018494 999.0 130.086899 299.0 138.054901 54.0 147.029205 928.0 198.919098 387.0 204.928802 57.0 223.157806 128.0 267.1474 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343854 PEPMASS=280.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 111.0434 Da; putative annotation: N/A; putative formula: C4H5N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343854 SCANS=22315 65.0131 15.0 68.012901 35.0 69.253403 42.0 69.2575 44.0 72.007896 15.0 85.027901 12.0 91.028999 33.0 92.036598 131.0 96.007698 16.0 96.778801 27.0 99.516998 13.0 100.003098 30.0 101.006203 13.0 101.814201 11.0 108.0317 91.0 115.002403 15.0 119.023201 13.0 119.048698 19.0 122.023697 58.0 134.045898 33.0 135.049606 29.0 136.026398 202.0 151.040802 20.0 151.050003 999.0 151.0681 17.0 151.123001 46.0 160.025101 89.0 161.029495 96.0 164.070404 28.0 177.065598 19.0 180.156403 11.0 183.160706 15.0 191.081802 25.0 193.097397 37.0 218.093094 190.0 219.077698 46.0 236.104202 362.0 255.531906 11.0 262.08371 188.0 263.068115 29.0 280.049591 21.0 280.093811 395.0 280.123108 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343855 PEPMASS=477.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 328.1164 Da; putative annotation: N/A; putative formula: C18H21N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D6:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343855 SCANS=22316 50.556599 254.0 53.135899 248.0 53.9277 205.0 59.0131 339.0 62.2691 251.0 71.013397 511.0 72.992302 293.0 83.091599 256.0 89.024101 999.0 116.928802 544.0 125.024597 403.0 149.045105 319.0 254.516098 261.0 371.149689 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343856 PEPMASS=467.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H2:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343856 SCANS=22317 59.013 449.0 71.013199 244.0 73.0289 733.0 89.0242 434.0 93.5271 91.0 101.0243 215.0 110.734802 98.0 113.024101 106.0 115.357498 84.0 119.035004 201.0 125.097198 304.0 133.484802 94.0 169.087204 408.0 181.123199 492.0 225.113907 352.0 243.123993 125.0 249.845001 88.0 287.150208 999.0 383.223206 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343857 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Glu (delta mass: 111.0322 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343857 SCANS=22318 59.012901 28.0 71.012802 22.0 82.028603 27.0 89.0233 42.0 101.023598 21.0 102.055099 18.0 110.023598 16.0 112.0392 12.0 126.0187 70.0 127.050301 68.0 128.034302 999.0 145.060898 124.0 146.044998 224.0 161.044495 35.0 177.066193 20.0 185.056503 24.0 194.093307 15.0 195.077103 53.0 196.108597 10.0 199.071793 22.0 212.103699 43.0 221.056595 28.0 238.083099 458.0 239.066605 174.0 240.098999 12.0 253.093506 53.0 256.093903 367.0 306.1091 12.0 323.137085 47.0 341.146393 35.0 349.11441 18.0 367.125885 102.0 385.135406 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343858 PEPMASS=339.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0541 Da; putative annotation: Mellein; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_F:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343858 SCANS=22319 59.012299 16.0 71.012299 132.0 85.008499 12.0 85.028 22.0 97.028099 12.0 101.023003 33.0 113.023102 71.0 115.019402 18.0 158.0495 15.0 159.046005 173.0 175.042404 24.0 176.060394 92.0 177.056793 999.0 178.060303 22.0 187.041107 20.0 219.067795 86.0 231.067993 28.0 248.082596 36.0 249.078796 455.0 250.082001 14.0 279.089508 45.0 338.11441 25.0 339.110687 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343859 PEPMASS=751.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 602.3675 Da; putative annotation: N/A; putative formula: C42H51OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343859 SCANS=22320 59.0126 408.0 68.753998 30.0 69.816101 40.0 71.012497 495.0 72.991997 71.0 85.027802 32.0 87.043701 116.0 89.023102 999.0 101.022797 78.0 101.059502 765.0 109.652298 29.0 111.132797 28.0 112.984497 47.0 113.023697 218.0 122.273697 31.0 131.033905 357.0 149.044601 644.0 180.812607 30.0 186.4095 38.0 225.185806 392.0 239.202805 34.0 347.169586 52.0 370.057098 35.0 455.729187 37.0 551.959717 32.0 555.354309 75.0 555.93219 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343860 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 33.9619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343860 SCANS=22321 45.127201 270.0 46.431499 266.0 58.188202 283.0 59.013901 338.0 60.9753 313.0 89.024696 834.0 101.025497 380.0 126.728302 274.0 142.598602 270.0 161.046005 782.0 179.055405 654.0 221.068802 298.0 343.125488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343861 PEPMASS=293.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0487 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343861 SCANS=22322 57.033401 157.0 59.012798 336.0 69.033501 148.0 71.012703 428.0 72.992104 825.0 73.028397 181.0 75.007698 259.0 78.958099 288.0 79.956299 222.0 80.964203 548.0 83.012802 126.0 85.028397 274.0 87.007698 382.0 89.0233 163.0 95.049202 131.0 96.959099 273.0 97.028503 999.0 99.007698 259.0 99.924698 204.0 100.039398 323.0 101.023399 409.0 103.919197 268.0 109.028503 166.0 111.007698 153.0 111.043999 158.0 112.0392 155.0 113.023499 435.0 115.039001 146.0 123.044296 163.0 124.039299 131.0 129.018295 225.0 138.055405 232.0 139.039001 195.0 156.065308 127.0 159.029205 235.0 162.091705 195.0 163.060699 252.0 205.0979 186.0 206.082001 235.0 207.076996 130.0 218.1026 248.0 245.859406 138.0 248.115097 290.0 249.087906 137.0 251.1035 164.0 263.870514 490.0 292.081207 133.0 293.070587 191.0 293.090302 944.0 293.113892 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343862 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 43.0297 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343862 SCANS=22323 57.033501 46.0 59.012798 123.0 61.9874 72.0 71.012802 51.0 73.028397 46.0 78.958099 33.0 80.049599 39.0 80.915802 39.0 80.964203 31.0 83.049004 28.0 85.028503 51.0 87.007797 45.0 89.023499 40.0 96.959099 301.0 96.962402 26.0 97.064903 25.0 99.924797 220.0 101.023399 48.0 103.919197 119.0 106.0653 89.0 106.942902 23.0 111.044296 24.0 116.927498 161.0 124.039398 119.0 134.060303 691.0 137.059998 109.0 137.096405 31.0 138.055298 24.0 150.054901 27.0 161.044296 29.0 165.091797 28.0 167.107407 25.0 178.0504 999.0 179.053802 37.0 185.081299 31.0 191.1073 64.0 193.084305 258.0 195.102402 35.0 209.117798 63.0 210.076904 246.0 211.134293 24.0 217.850098 57.0 222.076599 27.0 235.095505 138.0 252.087204 42.0 252.136307 68.0 253.074997 184.0 253.091293 35.0 253.106903 523.0 253.144608 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343863 PEPMASS=235.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343863 SCANS=22324 55.020699 404.0 59.013699 999.0 59.019501 186.0 68.996696 201.0 71.013496 153.0 72.811897 103.0 73.028 724.0 83.012398 55.0 85.029404 307.0 87.010399 226.0 91.054802 231.0 101.023201 213.0 103.038803 123.0 148.078003 147.0 161.045502 806.0 207.081207 174.0 235.114304 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343864 PEPMASS=469.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 128.0474 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343864 SCANS=22325 59.012901 768.0 64.004402 235.0 67.110199 236.0 71.012604 318.0 72.991898 811.0 73.028702 617.0 75.007599 629.0 83.012604 227.0 85.028297 609.0 87.0075 626.0 89.023399 334.0 97.028198 396.0 99.007698 263.0 99.043999 283.0 101.023201 453.0 111.043999 235.0 113.023399 352.0 116.927696 383.0 123.0438 374.0 127.039803 221.0 149.060303 230.0 153.054398 283.0 164.470703 205.0 166.965103 209.0 189.092896 248.0 225.717804 504.0 299.098602 290.0 469.156494 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343865 PEPMASS=413.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 264.1199 Da; putative annotation: N/A; putative formula: C15H22P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343865 SCANS=22326 55.019798 50.0 59.013599 758.0 68.994698 141.0 71.012703 459.0 89.0242 514.0 101.025299 308.0 108.0457 71.0 113.026398 289.0 123.034103 226.0 149.044495 249.0 153.067703 253.0 161.045105 173.0 165.066605 87.0 178.088806 999.0 195.150696 285.0 196.101501 191.0 211.183395 99.0 353.143005 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343866 PEPMASS=251.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343866 SCANS=22327 54.2075 76.0 55.0173 89.0 59.0121 438.0 59.909302 85.0 61.302898 77.0 70.612099 85.0 71.012199 999.0 73.027901 538.0 73.469002 82.0 79.358002 83.0 85.028 687.0 88.564697 94.0 90.885902 79.0 92.0504 106.0 101.023003 733.0 113.023102 165.0 135.909698 85.0 161.044098 95.0 169.095306 86.0 213.053406 86.0 251.113403 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343867 PEPMASS=543.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 202.0644 Da; putative annotation: N/A; putative formula: C13H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343867 SCANS=22328 59.012798 321.0 69.0336 166.0 71.012802 266.0 72.992104 591.0 73.028503 675.0 75.007797 313.0 78.958099 151.0 79.956299 687.0 80.964203 982.0 81.033699 155.0 83.049301 175.0 85.028397 318.0 87.007797 518.0 89.0233 137.0 93.033699 140.0 94.979897 137.0 95.049301 174.0 97.028099 268.0 99.007896 213.0 99.044197 256.0 101.023201 350.0 107.048897 204.0 109.028503 242.0 109.064903 237.0 111.007797 200.0 111.043999 378.0 113.023102 277.0 115.039497 175.0 116.927597 193.0 121.065002 169.0 123.0448 287.0 125.023499 283.0 125.059799 195.0 127.0392 174.0 129.018295 212.0 135.080505 148.0 137.059998 354.0 139.039307 273.0 141.054794 140.0 143.034195 153.0 149.059906 183.0 151.075195 139.0 153.091202 134.0 163.076401 154.0 165.054794 208.0 167.069595 156.0 177.055405 164.0 191.070694 234.0 219.057693 863.0 543.165527 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343868 PEPMASS=429.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 280.1816 Da; putative annotation: N/A; putative formula: C14H25N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343868 SCANS=22329 97.029297 461.0 101.026299 384.0 113.027397 500.0 119.050797 307.0 131.035004 661.0 136.077393 323.0 137.099503 492.0 159.032394 400.0 161.044296 323.0 227.037903 400.0 235.097397 500.0 277.486603 184.0 335.774689 192.0 340.876007 200.0 341.496704 200.0 344.131805 177.0 369.195312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343869 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 330.1475 Da; putative annotation: N/A; putative formula: C20H26S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343869 SCANS=22330 57.0336 319.0 59.012798 652.0 71.012703 264.0 72.992104 739.0 73.028397 658.0 75.007797 467.0 80.0793 213.0 81.0336 270.0 83.012497 174.0 85.028297 316.0 87.007797 437.0 95.049004 301.0 97.028397 380.0 99.0075 253.0 99.044296 216.0 99.890602 175.0 101.0233 343.0 107.049103 208.0 110.0243 199.0 111.0439 355.0 112.984398 237.0 113.023399 454.0 115.038002 174.0 115.920197 273.0 116.927498 484.0 121.065002 229.0 123.043999 341.0 125.059799 201.0 125.8722 191.0 135.0439 175.0 137.059402 341.0 145.064697 241.0 161.096695 194.0 171.151794 185.0 173.133896 180.0 181.641205 174.0 189.056503 186.0 215.106903 203.0 218.922501 974.0 218.949295 572.0 285.114594 232.0 299.127899 205.0 303.128906 181.0 303.162811 285.0 325.144806 187.0 329.138092 219.0 339.595886 175.0 371.159607 195.0 483.186096 207.0 523.180115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343870 PEPMASS=403.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 252.027 Da; putative annotation: N/A; putative formula: C11H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:5261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343870 SCANS=22331 51.194698 144.0 52.7127 125.0 53.1493 158.0 56.802502 143.0 58.945301 127.0 59.013199 756.0 62.918999 148.0 67.726997 157.0 71.013397 300.0 79.083603 158.0 88.279198 172.0 88.281898 148.0 89.024101 999.0 91.912804 269.0 93.116096 152.0 98.688202 146.0 101.0242 472.0 113.024498 366.0 119.034897 382.0 137.024506 191.0 164.047607 197.0 165.019302 494.0 165.055893 362.0 175.039993 170.0 176.410904 189.0 177.782303 202.0 179.071503 521.0 195.464798 161.0 208.001801 383.0 208.644104 183.0 209.009201 770.0 241.035904 179.0 251.020203 456.0 252.165604 180.0 258.127014 182.0 303.104095 221.0 310.118011 226.0 324.360992 161.0 358.694397 171.0 371.06189 250.0 403.088989 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343871 PEPMASS=181.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343871 SCANS=22332 50.002998 61.0 65.998199 141.0 66.485497 32.0 68.487701 30.0 72.140099 33.0 74.003403 194.0 76.018997 133.0 77.039398 144.0 85.889397 36.0 88.019096 200.0 90.034698 38.0 91.018898 69.0 92.920097 57.0 92.993599 156.0 105.021896 432.0 110.1147 33.0 116.014397 45.0 121.029503 96.0 122.024597 33.0 135.019897 999.0 146.110397 35.0 155.605606 34.0 179.219696 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343872 PEPMASS=537.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 170.0958 Da; putative annotation: N/A; putative formula: C10H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097174_n:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343872 SCANS=22333 57.780102 100.0 59.012299 231.0 67.106796 93.0 71.012604 107.0 74.880203 110.0 83.0485 111.0 85.027802 152.0 95.036903 94.0 106.585899 100.0 111.080299 138.0 115.038002 102.0 125.095703 134.0 134.036102 466.0 134.5112 106.0 135.0439 175.0 160.015594 390.0 161.023499 137.0 175.039093 878.0 179.034103 201.0 187.096603 267.0 193.049805 594.0 207.064896 125.0 209.079605 305.0 327.634888 120.0 395.29541 118.0 537.210876 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343873 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_046:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343873 SCANS=22334 57.034302 557.0 59.0135 733.0 69.034203 217.0 71.013397 197.0 71.050499 177.0 72.992897 699.0 73.029099 405.0 77.0271 152.0 79.957001 190.0 81.033897 171.0 83.050003 349.0 85.029198 163.0 87.008202 521.0 87.0448 287.0 95.049797 268.0 97.029404 250.0 97.065498 367.0 99.044296 315.0 101.023499 161.0 109.065697 427.0 111.044998 482.0 111.080902 382.0 113.023903 178.0 113.060799 261.0 121.065399 233.0 125.059998 346.0 129.055801 196.0 135.080994 257.0 137.060196 251.0 137.097305 999.0 139.075394 235.0 151.075607 185.0 155.109299 265.0 163.074997 208.0 163.892899 170.0 177.807007 160.0 178.262802 419.0 181.087708 708.0 183.066696 162.0 197.079498 159.0 199.097198 289.0 225.072998 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343874 PEPMASS=340.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 191.0793 Da; putative annotation: N/A; putative formula: C7H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_GF_27:scan:5720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343874 SCANS=22335 59.012699 205.0 66.033699 37.0 68.0131 21.0 70.0243 23.0 70.028702 521.0 71.012703 245.0 73.023804 18.0 73.028297 269.0 75.007698 14.0 84.044403 47.0 85.028297 66.0 86.023598 89.0 89.016899 19.0 89.023201 456.0 94.028702 75.0 96.044098 26.0 98.023399 17.0 100.0392 125.0 101.0233 119.0 110.023697 27.0 111.031601 16.0 112.020302 17.0 112.0392 988.0 113.0233 32.0 113.0429 34.0 119.033897 115.0 124.039101 146.0 128.033401 14.0 130.049896 370.0 131.033997 73.0 136.039307 21.0 142.022293 16.0 142.049805 999.0 143.053497 35.0 149.044403 261.0 149.057205 20.0 150.048004 14.0 153.065704 17.0 154.049103 50.0 160.060394 171.0 172.059906 21.0 187.072098 14.0 190.071304 20.0 202.071793 18.0 216.988297 26.0 220.081406 42.0 232.080994 20.0 236.995407 29.0 250.093307 79.0 340.126892 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343875 PEPMASS=491.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 298.0992 Da; putative annotation: N/A; putative formula: C21H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:3219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343875 SCANS=22336 51.7971 100.0 58.747898 97.0 63.157501 94.0 70.269402 96.0 73.131699 108.0 117.017899 163.0 123.926102 108.0 134.035995 217.0 135.028503 621.0 152.470093 108.0 163.054199 111.0 193.050293 999.0 245.317902 107.0 311.076996 845.0 323.44931 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343876 PEPMASS=639.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 298.2525 Da; putative annotation: N/A; putative formula: C19H30N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343876 SCANS=22337 71.012199 124.0 71.0877 11.0 73.027802 57.0 76.337303 11.0 82.0308 11.0 85.027802 56.0 87.007103 371.0 89.022697 95.0 90.065903 11.0 97.027702 19.0 101.022697 367.0 101.940399 13.0 113.022797 76.0 113.059303 26.0 116.913399 11.0 119.0336 46.0 125.022301 25.0 127.594902 11.0 131.033203 17.0 143.033798 89.0 161.044495 60.0 179.054398 18.0 234.723404 13.0 269.248596 999.0 283.263214 62.0 323.098297 625.0 341.108398 29.0 633.536316 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343877 PEPMASS=507.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 314.1136 Da; putative annotation: N/A; putative formula: C15H10N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343877 SCANS=22338 58.8447 38.0 59.012501 357.0 70.358597 42.0 70.465797 48.0 70.522903 47.0 71.012398 352.0 72.991798 49.0 73.028099 62.0 75.007202 173.0 85.028099 514.0 85.827202 42.0 87.007401 84.0 89.023102 84.0 91.106499 45.0 91.806099 47.0 95.0121 104.0 95.179398 52.0 99.007401 133.0 103.002296 116.0 109.028297 54.0 113.023102 512.0 114.924103 47.0 117.0186 73.0 123.044197 50.0 150.413605 59.0 161.350906 54.0 234.089493 137.0 249.112396 70.0 287.130188 63.0 289.070801 88.0 300.062592 120.0 301.069489 999.0 315.086914 119.0 316.092499 750.0 331.081512 98.0 331.117004 656.0 331.19101 278.0 361.378998 51.0 361.475708 50.0 507.148499 518.0 507.217285 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343878 PEPMASS=527.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 362.1736 Da; putative annotation: N/A; putative formula: C13H26N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_14-01:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343878 SCANS=22339 59.013 283.0 71.013298 130.0 72.992401 676.0 73.0289 456.0 75.008202 999.0 75.141502 104.0 83.050003 101.0 85.029099 358.0 87.008301 228.0 88.040001 202.0 96.008698 124.0 96.969498 109.0 110.260399 100.0 111.045601 119.0 113.035599 114.0 114.056099 126.0 116.071899 111.0 124.040398 144.0 127.0513 107.0 127.128304 104.0 128.0354 418.0 129.103302 194.0 130.087296 361.0 130.518204 100.0 135.0457 134.0 144.114197 102.0 147.029907 244.0 154.062607 128.0 162.111893 99.0 163.1129 147.0 164.8582 114.0 176.981705 104.0 179.503403 101.0 185.093201 147.0 188.798004 99.0 195.268707 101.0 227.1409 111.0 243.123993 904.0 269.046997 140.0 277.154694 176.0 300.193787 192.0 320.647491 103.0 333.755707 117.0 349.147888 118.0 379.0755 107.0 395.440094 101.0 417.227905 118.0 506.530487 116.0 518.722107 115.0 527.213501 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343879 PEPMASS=439.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 246.1265 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343879 SCANS=22340 57.034401 368.0 59.013802 999.0 69.034698 148.0 71.014 163.0 71.050201 168.0 72.993301 740.0 73.029602 522.0 75.008904 174.0 83.0504 276.0 85.029701 426.0 87.008904 662.0 87.045197 311.0 95.0504 283.0 96.960297 166.0 97.029602 366.0 97.066101 225.0 99.008904 263.0 99.045303 299.0 101.024498 212.0 107.0504 193.0 109.029701 185.0 109.065903 209.0 111.008904 210.0 111.045197 348.0 111.081703 149.0 113.024597 290.0 115.0401 209.0 116.928596 602.0 121.066101 281.0 123.045303 202.0 123.081902 190.0 125.024696 208.0 125.060997 182.0 135.081802 279.0 137.060898 186.0 149.060806 150.0 161.097794 151.0 175.113007 196.0 187.1129 154.0 216.674606 349.0 217.123795 153.0 245.118698 237.0 245.1548 159.0 289.144501 204.0 333.134705 189.0 351.144897 170.0 395.135803 255.0 439.088989 234.0 439.124695 840.0 439.161713 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343880 PEPMASS=431.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 249.198 Da; putative annotation: N/A; putative formula: C13H23N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-27:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343880 SCANS=22341 59.787601 122.0 69.6828 14.0 72.180801 14.0 91.054901 30.0 93.034401 999.0 94.037598 32.0 96.924202 19.0 116.928497 35.0 121.029297 398.0 123.044998 177.0 125.096802 17.0 147.044601 65.0 148.048294 24.0 149.023407 15.0 150.031906 97.0 151.039398 17.0 164.071396 278.0 165.075195 175.0 165.864105 15.0 177.041702 187.0 187.097198 34.0 228.986404 15.0 252.7715 14.0 265.253387 182.0 267.005707 16.0 276.088409 22.0 281.271088 21.0 288.989899 17.0 304.084015 86.0 306.982788 24.0 307.01889 16.0 310.991394 15.0 332.078796 70.0 344.978699 22.0 350.989899 19.0 352.988403 15.0 355.09201 15.0 357.280701 36.0 359.29541 77.0 387.28949 207.0 388.2948 32.0 390.980896 32.0 392.979614 17.0 410.985901 22.0 429.319611 169.0 429.990387 63.0 430.324005 100.0 430.983795 31.0 431.316803 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343881 PEPMASS=447.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040"" (delta mass: 44.0003 Da; putative annotation: N/A; putative formula: N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B1:scan:5396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343881 SCANS=22342 268.082886 16.0 281.094513 43.0 359.085907 18.0 360.143097 19.0 373.103394 19.0 374.112793 20.0 385.140503 80.0 386.116608 19.0 387.11911 160.0 388.130493 96.0 402.146912 49.0 403.150604 999.0 447.137604 204.0 447.216187 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343882 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C3H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_74:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343882 SCANS=22343 305.019592 708.0 320.975586 488.0 320.975586 882.0 323.02829 464.0 324.082886 70.0 384.979614 591.0 384.982697 999.0 384.985809 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343883 PEPMASS=1269.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1090.5561 Da; putative annotation: N/A; putative formula: C59H78N8O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343883 SCANS=22344 89.023399 264.0 95.012802 81.0 97.028702 38.0 99.007698 63.0 101.023399 443.0 110.121696 26.0 113.023399 674.0 119.034103 59.0 125.0233 51.0 126.904602 31.0 131.033798 51.0 135.9561 54.0 142.026993 46.0 143.034103 150.0 149.045395 39.0 161.044693 397.0 179.054901 130.0 221.066605 532.0 221.398193 27.0 221.419601 120.0 228.105392 26.0 262.093506 32.0 323.0979 78.0 347.0914 34.0 485.150787 108.0 539.375977 31.0 737.445312 120.0 899.499329 292.0 1043.544434 75.0 1061.570923 46.0 1223.297607 61.0 1223.60791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343884 PEPMASS=685.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 492.1511 Da; putative annotation: N/A; putative formula: C17H32O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343884 SCANS=22345 57.034901 65.0 59.014198 171.0 69.035004 105.0 71.014297 151.0 72.9935 55.0 73.0298 205.0 83.014099 52.0 85.0298 728.0 87.009102 999.0 89.024696 71.0 95.014297 264.0 97.0298 210.0 101.025299 51.0 103.040802 147.0 110.674301 38.0 111.009399 248.0 113.024902 652.0 115.003998 211.0 115.040703 70.0 125.024902 44.0 126.7631 37.0 127.0411 183.0 129.020096 75.0 131.034897 39.0 139.004303 452.0 149.046097 356.0 155.036499 112.0 157.014999 429.0 168.341797 44.0 171.626007 38.0 173.046494 114.0 175.025497 752.0 199.025497 111.0 206.950195 39.0 217.036301 616.0 259.048615 65.0 286.879791 53.0 287.019012 45.0 303.073486 242.0 321.083008 92.0 343.009094 78.0 345.085114 116.0 479.115295 39.0 521.118225 344.0 539.132385 49.0 581.139404 187.0 587.182922 42.0 625.160706 68.0 667.17627 184.0 685.192322 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343885 PEPMASS=763.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 584.232 Da; putative annotation: N/A; putative formula: C30H32N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343885 SCANS=22346 59.013 522.0 71.012901 657.0 83.012703 474.0 83.399902 406.0 87.008301 527.0 88.194199 359.0 89.022598 469.0 101.023399 649.0 108.671402 374.0 118.8629 355.0 148.248306 330.0 161.045197 633.0 209.893295 435.0 221.197906 999.0 229.257004 463.0 283.206207 461.0 482.608612 463.0 649.90802 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343886 PEPMASS=1032.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 853.6966 Da; putative annotation: N/A; putative formula: C58H87N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343886 SCANS=22347 85.028297 155.0 89.023598 809.0 89.274399 121.0 101.0233 999.0 113.023201 606.0 119.033897 251.0 122.651497 154.0 143.033707 219.0 161.043701 238.0 179.054504 214.0 213.023804 125.0 305.045013 473.0 387.160797 150.0 417.457611 136.0 662.641113 304.0 804.069885 179.0 809.715271 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343887 PEPMASS=1031.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 852.1031 Da; putative annotation: N/A; putative formula: C38H28O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SPC-WM_n:scan:6302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343887 SCANS=22348 75.7369 117.0 85.028801 195.0 89.023598 999.0 95.4776 106.0 97.027901 125.0 101.023499 884.0 113.023598 699.0 119.033798 366.0 123.287804 110.0 125.577797 127.0 141.534607 117.0 141.798294 120.0 143.033493 187.0 161.044907 223.0 177.091202 125.0 179.055206 255.0 221.081299 227.0 221.117706 213.0 246.009903 112.0 248.433105 120.0 281.598389 131.0 305.032806 170.0 586.046387 126.0 660.632812 231.0 951.900085 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343888 PEPMASS=985.738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 806.6822 Da; putative annotation: N/A; putative formula: C42H90N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SFG-WM_n:scan:6255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343888 SCANS=22349 85.028198 218.0 89.023499 999.0 91.786697 166.0 101.023399 862.0 112.062698 156.0 113.023499 704.0 119.033997 243.0 130.188004 184.0 143.033295 209.0 161.044098 287.0 174.954407 211.0 189.632401 183.0 189.654404 183.0 230.401093 176.0 305.031097 512.0 399.419189 209.0 486.066589 217.0 559.473389 249.0 669.188416 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343889 PEPMASS=418.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 257.0678 Da; putative annotation: N/A; putative formula: C8H12N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343889 SCANS=22350 55.0187 130.0 55.4076 12.0 57.034302 29.0 58.029701 148.0 59.013699 250.0 65.591301 11.0 68.9981 11.0 71.013901 172.0 73.029602 24.0 83.014 272.0 85.024803 16.0 85.029602 330.0 87.008904 49.0 89.024696 115.0 95.014099 228.0 98.455101 11.0 99.008202 18.0 100.040497 99.0 101.024597 192.0 104.397903 11.0 113.024597 999.0 119.035202 282.0 122.025299 98.0 126.988701 15.0 130.983902 30.0 140.036102 105.0 142.051193 430.0 143.035202 22.0 154.983505 28.0 158.978897 27.0 161.045807 389.0 179.056503 50.0 189.977203 18.0 202.072205 108.0 214.020996 17.0 215.774506 13.0 220.082901 77.0 262.093689 23.0 282.449585 13.0 418.112701 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343890 PEPMASS=518.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 357.2887 Da; putative annotation: N/A; putative formula: C21H43NO-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-1:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343890 SCANS=22351 55.789101 297.0 55.885101 299.0 59.012402 704.0 63.426899 297.0 69.482903 319.0 71.012299 944.0 85.028099 287.0 91.037003 295.0 101.023201 999.0 113.023201 693.0 122.427803 324.0 161.045105 568.0 191.981796 343.0 206.966599 313.0 404.878113 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343891 PEPMASS=919.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indolebutyrate (delta mass: 717.4531 Da; putative annotation: N/A; putative formula: C35H59N9O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_5:scan:6152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343891 SCANS=22352 104.020798 67.0 129.298599 80.0 134.253998 79.0 158.200394 85.0 173.413895 155.0 202.078796 999.0 281.247589 157.0 313.884888 100.0 369.045807 99.0 685.936523 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343892 PEPMASS=184.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 76.0152 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343892 SCANS=22353 34.966301 250.0 40.015598 500.0 41.9972 749.0 43.014198 214.0 44.994301 214.0 59.011002 250.0 61.983002 500.0 65.832802 214.0 66.030197 749.0 67.017097 214.0 69.0317 214.0 70.026604 250.0 71.046402 214.0 72.554001 214.0 73.072098 214.0 74.021797 250.0 76.965797 214.0 80.955498 214.0 82.0326 214.0 83.0131 214.0 84.039398 214.0 87.044502 749.0 88.049202 250.0 94.023598 999.0 94.979897 500.0 95.508003 214.0 96.557404 214.0 98.947304 250.0 103.050201 214.0 106.023102 214.0 107.048698 214.0 108.042702 500.0 109.019203 250.0 110.051804 214.0 111.1707 214.0 113.023201 214.0 114.059502 250.0 119.040298 214.0 120.015999 214.0 122.018097 214.0 124.003998 250.0 125.010696 214.0 136.045502 214.0 138.047806 214.0 140.0298 214.0 142.044296 214.0 147.9673 214.0 150.020706 214.0 154.002502 250.0 168.992004 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343893 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 22.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S100:scan:3623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343893 SCANS=22354 127.054497 207.0 154.065094 52.0 155.0728 83.0 165.094299 43.0 165.108795 43.0 168.078003 206.0 178.049606 89.0 183.047806 159.0 185.082794 34.0 197.067993 999.0 213.080307 98.0 213.109299 73.0 214.083893 74.0 215.002701 25.0 217.070999 74.0 217.091797 25.0 217.108398 25.0 219.054001 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343894 PEPMASS=667.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 518.3609 Da; putative annotation: N/A; putative formula: C31H50O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098422_n:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343894 SCANS=22355 59.012299 441.0 64.154297 175.0 71.012299 355.0 77.190002 200.0 89.023003 586.0 94.993599 201.0 121.027802 273.0 125.095497 330.0 131.034195 225.0 136.120407 192.0 138.945999 200.0 210.190002 212.0 216.0625 190.0 293.179504 739.0 325.184113 999.0 432.1073 234.0 481.447113 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343895 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 170.1309 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343895 SCANS=22356 53.170898 83.0 54.231998 77.0 54.909 83.0 57.380501 85.0 59.012501 999.0 71.012497 160.0 72.991501 97.0 75.007301 168.0 77.463898 90.0 78.888603 82.0 85.027901 679.0 85.363297 94.0 86.474602 97.0 89.6465 106.0 90.638603 86.0 99.007401 136.0 113.022903 449.0 145.2164 108.0 177.695297 98.0 187.132904 469.0 271.176788 99.0 315.730194 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343896 PEPMASS=541.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 362.1534 Da; putative annotation: N/A; putative formula: C24H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G10:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343896 SCANS=22357 59.0131 690.0 67.069603 173.0 71.013298 452.0 71.594704 158.0 78.049004 159.0 81.331497 153.0 82.3601 158.0 86.864998 155.0 89.024002 999.0 113.024498 456.0 119.034897 493.0 132.919403 186.0 179.057007 255.0 266.7052 190.0 326.116608 258.0 341.138611 259.0 489.50769 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343897 PEPMASS=371.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 261.1284 Da; putative annotation: N/A; putative formula: C15H20NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343897 SCANS=22358 110.0214 386.0 114.054001 295.0 125.871696 103.0 129.100204 105.0 145.095398 333.0 153.074402 228.0 155.082108 229.0 219.052094 545.0 226.153702 415.0 259.008392 296.0 281.108795 463.0 283.171295 155.0 327.167786 999.0 335.096191 506.0 335.180115 337.0 371.093597 355.0 371.138489 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343898 PEPMASS=239.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343898 SCANS=22359 71.0121 46.0 71.012703 66.0 71.013298 68.0 71.013802 50.0 74.0214 49.0 74.022003 93.0 74.022598 183.0 74.023201 438.0 74.023804 748.0 74.024399 999.0 74.025002 806.0 74.025597 460.0 74.026199 119.0 82.027802 89.0 82.028503 167.0 82.029198 244.0 82.0299 219.0 82.030602 130.0 82.031303 49.0 84.045197 47.0 85.040497 50.0 113.071098 58.0 113.072197 56.0 128.029205 54.0 128.030502 115.0 128.031906 315.0 128.033295 601.0 128.034698 890.0 128.035995 840.0 128.037399 519.0 128.038803 221.0 141.062393 140.0 141.063995 320.0 141.065598 517.0 141.0672 570.0 141.068695 384.0 141.070297 195.0 185.047897 60.0 185.050293 230.0 185.052704 477.0 185.055099 744.0 185.057495 747.0 185.059906 481.0 185.062302 232.0 185.064697 62.0 203.061798 116.0 203.064499 205.0 203.0672 268.0 203.070007 208.0 203.072693 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343899 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 184.11 Da; putative annotation: 2-Hexylbutanedioic acid; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343899 SCANS=22360 96.062103 34.0 101.023399 83.0 113.023399 212.0 119.034302 81.0 131.340805 48.0 143.034195 134.0 148.747498 101.0 159.028503 98.0 161.044403 769.0 165.054794 82.0 165.091003 156.0 173.5327 307.0 173.551804 289.0 179.054794 136.0 183.028397 191.0 188.792496 60.0 203.215698 64.0 211.637497 65.0 230.120804 58.0 301.164307 999.0 302.163513 90.0 304.245087 74.0 326.976013 70.0 327.122986 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343900 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343900 SCANS=22361 59.0126 338.0 63.157101 182.0 71.012604 599.0 75.009804 214.0 85.028099 379.0 89.023102 722.0 89.346298 199.0 105.630096 240.0 111.0075 212.0 111.158501 199.0 113.023102 836.0 129.018295 357.0 133.859299 200.0 135.159897 193.0 154.233398 258.0 155.889297 193.0 160.418594 204.0 163.060104 225.0 172.440399 189.0 182.443695 208.0 202.418198 241.0 216.365097 194.0 219.877594 205.0 220.773407 999.0 220.786804 456.0 263.077087 686.0 295.102997 449.0 301.694214 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343901 PEPMASS=218.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 60.0266 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343901 SCANS=22362 59.013802 701.0 60.018799 98.0 112.077499 229.0 128.049606 286.0 130.065903 999.0 131.059494 41.0 143.063095 216.0 148.039795 132.0 158.059494 840.0 175.077606 96.0 218.011597 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343902 PEPMASS=778.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 275.1388 Da; putative annotation: N/A; putative formula: C13H27NO-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343902 SCANS=22363 59.012699 429.0 62.0448 162.0 67.490799 161.0 71.012703 526.0 73.028397 477.0 78.496498 161.0 85.028503 229.0 89.023102 402.0 109.164001 152.0 113.023201 517.0 117.017998 369.0 118.5466 169.0 128.034103 511.0 152.107193 999.0 152.994507 157.0 170.117599 732.0 170.133102 160.0 214.107407 501.0 221.775803 428.0 256.121704 221.0 274.128693 405.0 306.320892 203.0 382.11499 226.0 402.89679 166.0 448.13269 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343903 PEPMASS=932.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 768.964 Da; putative annotation: N/A; putative formula: C27H19N3O16S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:12513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343903 SCANS=22364 67.315697 191.0 71.012802 504.0 73.028397 242.0 76.235497 280.0 85.028198 218.0 89.0233 617.0 90.300301 236.0 96.848 206.0 100.039299 427.0 100.682404 235.0 101.023201 649.0 106.813797 233.0 108.185997 212.0 113.023102 999.0 116.927498 776.0 119.033997 412.0 154.048798 402.0 163.060104 806.0 172.593597 232.0 247.081894 637.0 327.458405 224.0 436.377197 716.0 502.643707 283.0 819.280579 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343904 PEPMASS=1161.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 968.4546 Da; putative annotation: N/A; putative formula: C52H60N10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343904 SCANS=22365 72.9963 28.0 75.010498 30.0 83.017403 27.0 85.0326 39.0 95.014702 73.0 99.008301 115.0 103.003403 150.0 113.023903 588.0 113.057999 30.0 122.031998 32.0 131.033798 220.0 139.0401 49.0 156.1698 31.0 157.013794 146.0 163.028503 56.0 167.106903 40.0 175.024597 295.0 180.044098 28.0 192.058105 37.0 192.989594 28.0 193.035995 794.0 194.140594 28.0 197.041107 47.0 203.025696 27.0 217.032898 48.0 219.049393 29.0 235.042999 124.0 258.019196 59.0 307.091614 29.0 318.984894 30.0 333.047089 47.0 339.079895 50.0 351.056885 918.0 352.042297 29.0 352.070404 40.0 455.049011 51.0 465.084595 41.0 469.308899 33.0 471.345886 37.0 525.36261 31.0 527.086792 77.0 527.127625 27.0 534.575928 58.0 539.189819 34.0 647.375916 95.0 809.427795 81.0 821.360718 33.0 999.389282 30.0 999.437683 35.0 1161.505005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343905 PEPMASS=180.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 91.0636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:7055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343905 SCANS=22366 55.018501 71.0 55.0187 55.0 58.005402 75.0 58.0056 94.0 58.005798 71.0 59.013 101.0 59.013199 178.0 59.013401 244.0 59.013599 203.0 59.013901 120.0 71.012703 122.0 71.013 362.0 71.013298 682.0 71.013603 999.0 71.013802 917.0 71.014099 565.0 71.014397 239.0 72.992401 56.0 72.992699 94.0 72.992996 117.0 72.993301 88.0 73.029099 82.0 73.029404 100.0 73.029701 74.0 87.0084 59.0 87.008698 77.0 87.009102 59.0 89.023598 71.0 89.024002 133.0 89.024399 194.0 89.024803 176.0 89.0252 107.0 100.039803 71.0 100.040199 104.0 100.040703 94.0 100.041199 58.0 101.023399 95.0 101.023903 165.0 101.024399 218.0 101.024902 173.0 101.025398 101.0 108.045197 60.0 108.0457 65.0 112.985802 56.0 180.085007 76.0 180.086197 160.0 180.087296 249.0 180.088394 253.0 180.0896 165.0 180.090698 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343906 PEPMASS=493.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 152.0106 Da; putative annotation: N/A; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:4575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343906 SCANS=22367 51.014999 14.0 59.013199 22.0 61.6996 16.0 71.013298 37.0 87.009003 19.0 101.0243 29.0 110.657898 17.0 123.045197 27.0 125.024597 40.0 139.598099 16.0 141.0159 20.0 151.003494 38.0 152.011703 20.0 167.034897 291.0 168.005905 35.0 168.425995 17.0 169.014404 268.0 211.024796 291.0 241.036194 22.0 271.045898 999.0 313.056488 41.0 329.087799 34.0 331.067108 561.0 373.077209 452.0 411.09079 250.0 415.089111 60.0 433.098114 322.0 433.151489 30.0 493.120087 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343907 PEPMASS=347.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 133.9695 Da; putative annotation: N/A; putative formula: C3H4O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC14:scan:28489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343907 SCANS=22368 143.960999 594.0 173.002197 99.0 213.031906 999.0 257.004486 504.0 257.009613 459.0 257.009613 684.0 257.012207 504.0 257.644287 90.0 303.010803 927.0 328.989594 585.0 328.992493 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343908 PEPMASS=313.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone (delta mass: 18.0904 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_3-neg:scan:6685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343908 SCANS=22369 141.049896 12.0 157.195602 10.0 167.075195 15.0 170.977997 13.0 181.0504 15.0 183.124603 16.0 184.994598 28.0 195.078003 15.0 197.076706 22.0 199.032104 17.0 209.023895 14.0 211.127701 25.0 212.067307 14.0 213.064194 25.0 223.070801 10.0 226.142807 11.0 228.103806 11.0 229.074707 11.0 232.138397 21.0 233.085098 22.0 235.113403 10.0 239.105499 25.0 240.162292 18.0 241.055298 18.0 242.049606 12.0 249.333206 11.0 250.1241 52.0 251.1241 130.0 252.065903 14.0 253.131805 13.0 254.191498 12.0 255.139801 11.0 266.193787 12.0 267.163788 23.0 268.10611 33.0 269.190308 130.0 270.1474 12.0 271.203186 16.0 276.127106 28.0 277.114594 92.0 283.183685 14.0 284.171814 11.0 285.142212 44.0 293.26181 33.0 294.139191 228.0 295.104401 999.0 296.04129 26.0 297.026001 11.0 312.158295 106.0 313.196594 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343909 PEPMASS=979.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 810.6185 Da; putative annotation: N/A; putative formula: C42H86N2O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_33:scan:30011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343909 SCANS=22370 151.038193 999.0 933.571716 102.0 933.668823 397.0 933.678528 666.0 934.669189 865.0 934.678894 628.0 935.67981 301.0 948.632324 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343910 PEPMASS=387.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tryptamine (delta mass: 228.0511 Da; putative annotation: N/A; putative formula: C5H13N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343910 SCANS=22371 55.981899 20.0 58.1819 17.0 59.012798 23.0 62.891701 17.0 74.3479 25.0 74.4953 17.0 77.630203 16.0 78.958099 31.0 80.964203 34.0 81.278801 17.0 91.940399 25.0 99.925003 42.0 103.919197 39.0 112.984596 20.0 113.096397 19.0 116.927597 31.0 124.359703 17.0 152.995193 138.0 157.049896 19.0 157.086197 89.0 159.102005 999.0 160.105499 61.0 160.841507 22.0 162.838501 25.0 174.955505 52.0 210.400497 41.0 227.032196 26.0 261.891205 25.0 370.665405 20.0 387.143188 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343911 PEPMASS=675.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 432.2727 Da; putative annotation: N/A; putative formula: C22H40O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343911 SCANS=22372 71.012901 51.0 72.375801 41.0 78.958099 999.0 79.956398 728.0 80.964302 217.0 94.979797 68.0 96.968597 113.0 110.984001 157.0 122.975098 74.0 132.852097 45.0 151.987198 63.0 152.995407 780.0 172.301895 48.0 204.9785 149.0 206.994995 60.0 213.016205 95.0 224.968597 84.0 225.007004 200.0 241.002197 88.0 267.197205 449.0 297.112793 63.0 299.045593 269.0 315.046387 141.0 333.059601 661.0 339.036896 169.0 371.066315 142.0 389.085114 188.0 479.159302 592.0 489.137512 105.0 503.148804 55.0 607.247925 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343912 PEPMASS=344.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 151.035 Da; putative annotation: N/A; putative formula: C2HN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:4000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343912 SCANS=22373 50.7603 68.0 52.152302 65.0 55.2192 61.0 59.013699 149.0 63.412102 71.0 71.013802 219.0 72.992996 262.0 80.4729 85.0 85.029602 227.0 89.024498 121.0 95.013901 121.0 96.017097 93.0 96.9599 435.0 113.024399 999.0 114.027702 610.0 115.0037 129.0 121.7481 89.0 122.975899 103.0 123.045403 109.0 133.014297 334.0 167.035202 372.0 168.038696 535.0 175.025208 251.0 190.002106 95.0 249.616302 82.0 310.596588 931.0 344.076385 126.0 344.1828 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343913 PEPMASS=245.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 66.0105 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343913 SCANS=22374 57.033798 122.0 59.013 122.0 68.997498 487.0 69.033897 270.0 71.013298 314.0 72.9925 72.0 73.028999 144.0 80.458603 59.0 81.034203 161.0 83.013397 252.0 83.049896 61.0 85.029198 248.0 87.008202 94.0 92.543602 60.0 95.013802 103.0 97.029198 427.0 99.008698 155.0 99.045303 150.0 109.029602 123.0 111.008598 105.0 111.045303 142.0 113.024498 185.0 115.040298 71.0 119.846603 76.0 123.009201 143.0 123.0448 69.0 123.902 130.0 125.024399 557.0 127.039902 74.0 137.024506 104.0 139.002701 72.0 139.039993 197.0 141.019501 162.0 143.035095 352.0 145.014206 79.0 146.908203 173.0 151.004593 85.0 155.034607 190.0 167.035202 295.0 185.045807 999.0 197.046005 102.0 201.8535 69.0 215.055206 88.0 227.020706 97.0 227.054993 75.0 241.368698 71.0 244.808197 79.0 245.029999 163.0 245.0672 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343914 PEPMASS=315.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 84.986 Da; putative annotation: N/A; putative formula: H-1N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_21NEG:scan:5248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343914 SCANS=22375 64.349701 16.0 69.932602 16.0 74.444 16.0 74.677597 17.0 75.122902 15.0 79.957497 115.0 90.783699 15.0 96.960197 32.0 102.694298 17.0 148.768204 18.0 148.778793 21.0 148.804199 16.0 148.816696 22.0 149.097397 102.0 150.1008 561.0 173.474594 21.0 187.155396 17.0 229.054993 68.0 230.057999 999.0 231.050705 24.0 235.135193 37.0 315.09259 66.0 315.128113 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343915 PEPMASS=474.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 35.1089 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray014_MX746019_negLIPIDS_29-029:scan:55 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343915 SCANS=22376 59.0149 348.0 61.988998 162.0 73.028 125.0 80.966698 130.0 85.027496 138.0 87.045303 237.0 113.060699 99.0 119.085999 106.0 127.079903 125.0 130.086105 110.0 134.035995 155.0 134.040802 192.0 135.042999 146.0 135.046295 169.0 149.060394 999.0 185.082306 120.0 203.113297 122.0 205.123001 117.0 233.121796 123.0 243.176697 108.0 289.09201 103.0 289.098785 170.0 289.106201 162.0 289.118988 737.0 289.134308 145.0 290.1203 216.0 291.134796 107.0 291.142212 189.0 293.176392 95.0 301.217987 145.0 303.197388 197.0 317.212311 158.0 381.2789 126.0 383.233887 97.0 392.285004 176.0 392.293701 107.0 394.192413 100.0 397.173401 112.0 404.067902 111.0 415.314789 162.0 427.512909 197.0 433.291595 96.0 436.227997 117.0 439.187897 427.0 439.201996 148.0 440.191406 104.0 440.269806 165.0 441.195404 125.0 474.292389 192.0 474.330994 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343916 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Succinic semialdehyde (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_97_T10_NEG:scan:4630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343916 SCANS=22377 55.017601 89.0 55.017899 141.0 55.018299 159.0 55.0187 111.0 57.032799 131.0 57.033199 381.0 57.0336 661.0 57.034 870.0 57.034401 684.0 57.034801 398.0 57.035198 123.0 59.012501 83.0 59.012901 138.0 59.013302 156.0 59.013802 106.0 69.033096 139.0 69.0336 240.0 69.034203 304.0 69.034698 229.0 69.035301 129.0 71.012299 126.0 71.012901 221.0 71.013496 288.0 71.014 220.0 71.014603 124.0 73.029297 107.0 83.0112 75.0 83.012001 295.0 83.012703 584.0 83.013397 871.0 83.014099 802.0 83.014801 499.0 83.015503 218.0 85.028503 135.0 85.029198 199.0 85.029999 178.0 85.030701 108.0 87.043701 117.0 87.044502 194.0 87.045197 214.0 87.045998 145.0 101.021698 236.0 101.022697 560.0 101.023598 910.0 101.024597 999.0 101.025597 681.0 101.026497 353.0 101.027496 106.0 131.034302 105.0 131.035706 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343917 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 218.0453 Da; putative annotation: N/A; putative formula: C10H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343917 SCANS=22378 57.0336 36.0 65.002502 47.0 71.0131 48.0 83.012901 63.0 89.023804 32.0 107.013199 73.0 108.021698 179.0 109.028702 53.0 117.034798 115.0 119.049698 44.0 121.0289 34.0 125.024498 225.0 135.008102 57.0 145.029495 127.0 146.036407 53.0 149.023499 56.0 151.003799 200.0 152.011703 147.0 153.019501 82.0 158.036407 32.0 159.043701 50.0 161.024704 97.0 169.014297 322.0 173.022903 51.0 174.032303 217.0 177.017899 63.0 178.997406 51.0 187.039993 85.0 189.019302 36.0 201.017593 54.0 202.0271 269.0 203.034897 217.0 213.018204 33.0 215.035904 90.0 217.012802 37.0 229.013107 40.0 230.022095 173.0 231.029999 92.0 243.027802 60.0 258.016907 283.0 259.024811 298.0 271.022614 40.0 286.010895 139.0 287.019592 451.0 290.004913 58.0 301.034485 78.0 314.007294 119.0 315.014801 999.0 315.069214 176.0 477.062592 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343918 PEPMASS=381.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 72.0217 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343918 SCANS=22379 89.023102 19.0 109.040703 115.0 114.055901 15.0 119.050797 74.0 127.050903 191.0 131.037292 10.0 141.063095 40.0 141.073898 11.0 154.087708 17.0 162.839706 23.0 180.064804 55.0 185.058899 83.0 208.113998 33.0 247.103897 292.0 291.100189 999.0 381.198792 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343919 PEPMASS=658.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 155.0686 Da; putative annotation: N/A; putative formula: C6H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_15_HILICneg:scan:13890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343919 SCANS=22380 51.484402 60.0 59.014301 75.0 63.421001 68.0 73.029701 80.0 89.025101 87.0 100.009003 65.0 101.024803 93.0 143.034897 71.0 154.062302 999.0 161.046402 221.0 163.206299 65.0 179.056702 160.0 221.067001 89.0 236.856094 57.0 383.116913 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343920 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 1.9166 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:End_6-mix_end:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343920 SCANS=22381 59.008598 86.0 66.993202 15.0 68.989998 724.0 69.0289 20.0 70.619598 18.0 70.623199 17.0 71.0084 164.0 73.024498 30.0 78.954697 16.0 79.014603 17.0 85.026199 78.0 87.006104 269.0 88.009102 16.0 89.0215 21.0 92.918404 175.0 92.992599 157.0 94.915398 37.0 94.992104 57.0 97.028397 18.0 99.008301 88.0 101.023499 62.0 104.994698 42.0 108.989799 19.0 109.028397 19.0 111.003899 16.0 112.984703 817.0 114.999001 17.0 116.994797 131.0 117.017601 45.0 125.023201 48.0 130.991699 101.0 132.989899 111.0 135.006104 49.0 136.909103 80.0 136.982803 197.0 138.017899 26.0 140.995102 62.0 141.017197 38.0 150.953598 16.0 160.984802 45.0 161.001404 60.0 161.0448 165.0 163.000305 21.0 178.993698 56.0 179.0112 26.0 179.055801 210.0 180.973907 41.0 180.988907 999.0 181.008698 55.0 181.072403 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343921 PEPMASS=280.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 111.987 Da; putative annotation: N/A; putative formula: C8HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343921 SCANS=22382 68.994102 704.0 73.028801 263.0 122.0616 170.0 124.042999 172.0 150.056305 566.0 168.068802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343922 PEPMASS=90.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 1.9456 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_6_T10_NEG:scan:5429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343922 SCANS=22383 54.916302 40.0 54.916698 43.0 58.004101 75.0 58.004501 260.0 58.004902 501.0 58.005299 733.0 58.005699 664.0 58.006199 406.0 58.006599 168.0 59.0117 51.0 59.0121 188.0 59.012501 492.0 59.012901 825.0 59.013401 999.0 59.013802 730.0 59.014198 403.0 59.014702 113.0 59.028801 43.0 59.029202 41.0 71.012299 114.0 71.012901 197.0 71.013397 252.0 71.014 189.0 71.014603 102.0 72.990799 49.0 72.991402 187.0 72.991997 360.0 72.992599 529.0 72.993202 478.0 72.993797 296.0 72.9944 125.0 74.990303 53.0 74.990898 50.0 79.613197 42.0 79.613899 46.0 82.944603 44.0 89.023102 79.0 89.023903 157.0 89.024696 179.0 89.025497 94.0 89.026299 48.0 90.9692 147.0 90.9701 290.0 90.970901 422.0 90.971703 366.0 90.972504 220.0 90.973297 87.0 91.039398 54.0 91.040298 56.0 91.0411 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343923 PEPMASS=1067.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 906.499 Da; putative annotation: N/A; putative formula: C49H70N4O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343923 SCANS=22384 52.655201 45.0 59.009602 71.0 59.012402 999.0 71.012398 590.0 72.991501 67.0 73.028 206.0 75.003403 59.0 75.007202 343.0 85.028099 507.0 87.007301 173.0 87.043503 125.0 89.023003 407.0 95.012299 171.0 95.018303 53.0 95.048401 64.0 99.007301 432.0 101.023102 512.0 103.038902 145.0 111.119797 55.0 113.023102 546.0 115.038902 257.0 119.033798 67.0 125.0233 187.0 131.033798 230.0 143.033997 254.0 149.3134 62.0 161.045197 82.0 163.060196 160.0 204.192093 59.0 205.071503 206.0 218.8246 60.0 251.858002 86.0 330.185089 73.0 331.062592 73.0 554.750977 70.0 698.765625 78.0 711.316772 76.0 731.077271 73.0 1039.630737 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343924 PEPMASS=554.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Lactoylglutathione (delta mass: 176.0256 Da; putative annotation: N/A; putative formula: C5H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV1_2:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343924 SCANS=22385 54.8144 39.0 57.474998 37.0 70.814003 44.0 72.961998 36.0 74.0233 131.0 86.023598 75.0 100.002998 41.0 105.995399 139.0 110.455902 40.0 127.050697 45.0 128.034393 814.0 140.034103 45.0 141.029495 46.0 143.044693 817.0 146.044296 73.0 153.065903 108.0 160.005905 495.0 167.044907 69.0 169.061707 113.0 171.040802 496.0 172.042404 46.0 175.017502 229.0 177.032806 146.0 179.044998 381.0 185.054901 54.0 197.055695 211.0 197.310394 38.0 210.088898 253.0 215.066193 616.0 226.082993 128.0 249.056198 299.0 254.078094 512.0 272.087402 916.0 286.050415 100.0 288.066315 159.0 304.062286 838.0 305.065308 49.0 306.078491 999.0 307.076508 61.0 434.007202 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343925 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbazole (delta mass: 11.4338 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S064:scan:16837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343925 SCANS=22386 123.043503 262.0 137.096207 276.0 151.039597 288.0 163.038498 201.0 164.048492 999.0 165.053406 303.0 166.070099 913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343926 PEPMASS=307.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 143.0597 Da; putative annotation: N/A; putative formula: C7H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343926 SCANS=22387 91.0569 35.0 97.040604 143.0 103.051697 110.0 115.052597 697.0 128.986801 165.0 147.044296 439.0 149.062393 44.0 164.070694 510.0 177.100204 506.0 245.017303 170.0 263.097595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343927 PEPMASS=175.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 43.9868 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.40.HWS1_neg:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343927 SCANS=22388 85.0672 210.0 113.0606 381.0 115.040398 999.0 116.042702 93.0 131.072495 142.0 157.050293 82.0 175.058701 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343928 PEPMASS=807.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 548.4847 Da; putative annotation: N/A; putative formula: C39H65O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:12385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343928 SCANS=22389 51.9575 62.0 55.596699 59.0 57.518902 67.0 64.311996 68.0 78.006104 83.0 78.958801 497.0 82.504601 65.0 86.2798 71.0 87.764297 64.0 96.671997 66.0 96.969101 94.0 103.608101 65.0 141.330704 83.0 152.995895 346.0 178.281494 215.0 178.297302 86.0 223.001801 187.0 227.201904 97.0 228.155106 68.0 241.012299 795.0 253.217804 999.0 255.233795 917.0 259.022186 87.0 278.127899 76.0 281.249298 174.0 297.039612 88.0 313.941193 66.0 391.226105 163.0 408.156799 90.0 703.051025 77.0 704.649475 102.0 744.201782 78.0 807.502808 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343929 PEPMASS=323.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 164.0219 Da; putative annotation: N/A; putative formula: C7H4N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:4750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343929 SCANS=22390 53.483398 31.0 58.165901 30.0 62.556301 33.0 70.964104 32.0 71.479599 30.0 72.524696 30.0 84.296501 32.0 87.834198 35.0 91.713203 29.0 107.037598 290.0 115.055199 262.0 123.032402 42.0 129.035294 35.0 130.042297 45.0 131.050201 146.0 137.035599 999.0 138.019394 34.0 141.0345 154.0 147.045197 223.0 153.030701 41.0 157.029602 41.0 158.037094 290.0 159.045197 330.0 174.504501 36.0 175.0401 59.0 183.012299 58.0 216.425201 34.0 256.787811 36.0 270.206604 33.0 290.957306 36.0 302.235596 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343930 PEPMASS=299.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 123.9793 Da; putative annotation: N/A; putative formula: C5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P97:scan:29041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343930 SCANS=22391 122.970901 341.0 136.944901 429.0 136.9505 275.0 136.9505 275.0 136.9505 312.0 136.9505 446.0 164.001495 326.0 165.018494 301.0 181.001297 329.0 181.009796 380.0 181.011902 420.0 181.011902 508.0 181.014099 341.0 181.014099 403.0 181.016205 307.0 181.037598 414.0 183.009903 250.0 187.983093 309.0 206.991898 250.0 206.991898 412.0 207.996704 582.0 209.003998 230.0 209.006302 236.0 209.006302 267.0 209.006302 358.0 209.006302 999.0 209.008606 241.0 209.008606 247.0 209.010895 238.0 209.010895 480.0 210.006805 301.0 211.000504 287.0 224.995697 377.0 224.998093 446.0 225.000504 349.0 225.000504 377.0 225.000504 400.0 225.002808 517.0 225.005203 525.0 226.995102 329.0 252.990402 312.0 252.998001 301.0 252.998001 392.0 253.000504 253.0 253.000504 341.0 253.000504 360.0 253.035904 247.0 253.987198 270.0 255.029007 338.0 255.029007 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343931 PEPMASS=487.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 146.025 Da; putative annotation: N/A; putative formula: C4H7N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:5787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343931 SCANS=22392 34.967701 102.0 57.0308 999.0 59.008999 88.0 71.014397 88.0 87.007401 88.0 89.0233 102.0 97.024101 102.0 101.020798 884.0 101.3134 88.0 102.056 88.0 102.553497 88.0 113.022202 88.0 115.042099 88.0 119.032997 88.0 143.0392 102.0 144.523804 88.0 145.010803 307.0 147.038498 88.0 161.041199 409.0 169.036896 88.0 179.064606 205.0 205.048599 88.0 217.118698 88.0 222.934601 88.0 241.037994 88.0 242.959702 88.0 263.081696 88.0 274.504791 88.0 289.0784 88.0 300.052612 205.0 306.046509 88.0 324.956207 88.0 348.928101 88.0 364.99649 88.0 367.104614 88.0 402.969391 88.0 451.095612 88.0 469.152191 88.0 486.964294 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343932 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 150.0686 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76a_neg_1:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343932 SCANS=22393 57.0336 131.0 59.012699 338.0 71.013 185.0 73.028503 174.0 85.028503 329.0 87.007896 282.0 87.044098 128.0 88.219498 115.0 90.5158 115.0 93.7882 119.0 95.6464 116.0 97.028702 182.0 99.043999 164.0 100.7817 121.0 101.023499 196.0 111.043999 223.0 113.023598 215.0 123.044296 187.0 123.373497 148.0 125.059799 211.0 133.064407 144.0 135.080505 148.0 137.059601 276.0 139.076004 137.0 149.059799 213.0 151.0755 181.0 153.091904 127.0 163.076096 196.0 179.070602 135.0 181.085693 147.0 189.0914 222.0 205.086502 133.0 233.116898 173.0 251.092499 135.0 267.086487 132.0 277.579987 116.0 281.190399 132.0 295.117493 150.0 313.090302 874.0 313.129395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343933 PEPMASS=673.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 494.3655 Da; putative annotation: N/A; putative formula: C27H50N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097171_n:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343933 SCANS=22394 59.012501 314.0 59.743 178.0 71.012398 446.0 77.879501 190.0 89.022903 453.0 95.749901 190.0 97.037399 204.0 113.023598 249.0 119.033699 252.0 125.096001 727.0 135.781998 202.0 148.9552 229.0 171.1008 272.0 179.055603 429.0 182.914902 248.0 187.096893 999.0 190.781204 187.0 289.661285 218.0 344.130188 236.0 345.672699 214.0 375.276703 198.0 557.51239 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343934 PEPMASS=487.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 146.039 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343934 SCANS=22395 59.014301 11.0 89.023399 79.0 101.025597 42.0 113.025803 15.0 115.043098 45.0 119.0336 69.0 131.030594 144.0 161.045395 133.0 163.043304 533.0 179.058197 150.0 205.070801 40.0 221.0672 145.0 487.154785 999.0 487.184906 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343935 PEPMASS=439.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:5618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343935 SCANS=22396 53.852901 176.0 59.0121 257.0 61.882198 162.0 68.325699 177.0 69.658997 158.0 71.012199 265.0 75.007004 999.0 75.850098 197.0 78.355202 165.0 83.819901 163.0 97.8452 161.0 101.022598 219.0 111.534302 215.0 129.018005 351.0 161.374496 179.0 166.971497 198.0 177.7173 193.0 199.589905 200.0 221.880707 184.0 357.104492 978.0 370.654602 217.0 379.081787 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343936 PEPMASS=304.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 111.0321 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343936 SCANS=22397 54.389702 47.0 59.013 169.0 63.3363 48.0 71.012901 462.0 72.987801 91.0 72.992104 999.0 72.996399 99.0 73.028603 70.0 74.023499 52.0 85.028397 133.0 86.501999 50.0 87.007896 83.0 88.039299 72.0 88.419701 53.0 89.023201 280.0 94.0289 50.0 97.028801 140.0 103.919601 50.0 110.024101 210.0 113.900497 51.0 125.872398 68.0 126.055397 217.0 129.445496 48.0 133.013397 270.0 138.054504 77.0 140.070602 108.0 160.841599 262.0 168.065704 510.0 180.065994 445.0 210.844894 62.0 220.201797 346.0 247.883896 84.0 265.851807 57.0 304.067108 158.0 304.105408 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343937 PEPMASS=269.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S29_neg_1:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343937 SCANS=22398 57.033699 257.0 58.028801 227.0 59.012798 474.0 71.012802 130.0 71.0494 127.0 72.992203 190.0 73.028397 269.0 80.9645 135.0 85.028603 432.0 90.212997 124.0 95.0494 164.0 97.028503 183.0 99.007896 194.0 99.044197 178.0 101.0233 188.0 107.049202 134.0 109.028603 160.0 109.064796 221.0 110.0233 128.0 111.044502 320.0 121.065201 260.0 123.044502 351.0 125.059898 261.0 126.940598 120.0 127.076797 125.0 135.0811 168.0 137.060196 325.0 137.096802 143.0 139.075607 233.0 147.0811 131.0 149.060104 399.0 151.039398 144.0 151.076096 169.0 153.054596 223.0 163.075699 234.0 165.054703 162.0 165.091797 184.0 167.070496 194.0 172.886002 142.0 179.071793 139.0 181.085205 136.0 182.082001 133.0 189.090805 243.0 200.881104 145.0 207.101196 244.0 209.0802 122.0 219.371597 488.0 251.096405 120.0 269.069702 189.0 269.103485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343938 PEPMASS=473.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 310.1788 Da; putative annotation: N/A; putative formula: C18H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D10_34:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343938 SCANS=22399 50.721298 99.0 54.337002 106.0 55.819698 119.0 59.013199 999.0 60.118 115.0 61.028801 559.0 68.242302 121.0 71.0131 294.0 73.029099 198.0 85.029297 148.0 86.705299 120.0 87.125603 113.0 90.6334 139.0 97.029404 302.0 105.055603 594.0 109.029503 701.0 114.032097 156.0 115.039703 148.0 127.039902 370.0 138.119202 120.0 141.871002 158.0 145.050903 274.0 149.082306 166.0 365.181885 271.0 410.298187 136.0 453.232788 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343939 PEPMASS=863.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 198.0244 Da; putative annotation: N/A; putative formula: C3H10N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_43:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343939 SCANS=22400 179.054306 691.0 179.056396 376.0 179.473694 345.0 341.095795 471.0 341.107605 318.0 341.107605 433.0 342.108887 325.0 383.121002 312.0 384.116791 457.0 384.122986 315.0 425.11319 328.0 425.129486 542.0 443.133789 396.0 443.140503 369.0 443.147186 308.0 503.157104 603.0 503.160706 481.0 504.151886 430.0 504.162598 498.0 545.164917 322.0 545.164917 535.0 545.168579 501.0 545.172302 325.0 545.176025 396.0 587.172913 535.0 587.176819 389.0 587.180603 437.0 587.1922 440.0 588.185913 389.0 606.188782 616.0 665.198181 417.0 665.206421 366.0 665.206421 393.0 665.218689 999.0 707.216125 315.0 707.216125 396.0 707.220276 396.0 707.224487 403.0 707.228821 386.0 708.23053 481.0 708.23468 488.0 708.238892 349.0 708.238892 423.0 750.22052 305.0 827.26178 413.0 863.233704 342.0 863.242981 305.0 863.242981 457.0 863.242981 809.0 863.247681 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343940 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 72.0201 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343940 SCANS=22401 55.809799 145.0 55.968601 165.0 59.013802 999.0 71.013901 722.0 72.992996 197.0 85.029701 663.0 89.024597 655.0 95.838203 141.0 96.960098 723.0 101.024498 367.0 119.034897 237.0 217.654694 164.0 265.110504 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343941 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 162.0529 Da; putative annotation: SORBOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:8156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343941 SCANS=22402 59.013901 999.0 71.013901 675.0 73.029404 403.0 97.029198 439.0 101.024597 733.0 137.839203 345.0 179.055801 327.0 196.223999 325.0 213.934494 315.0 217.202194 400.0 309.557587 365.0 311.126312 375.0 333.616302 352.0 348.258789 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343942 PEPMASS=1063.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.5035 Da; putative annotation: Trigoneoside Xb; putative formula: C45H74O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343942 SCANS=22403 71.012398 937.0 72.992104 86.0 73.028198 300.0 75.007202 418.0 83.012703 90.0 85.027901 999.0 85.032402 85.0 85.518799 78.0 85.999397 93.0 87.007401 452.0 87.0438 176.0 89.023201 213.0 99.007301 508.0 101.023499 237.0 103.038696 125.0 107.048798 669.0 113.023003 683.0 115.0392 308.0 131.033401 462.0 143.034195 345.0 148.706299 121.0 151.038696 738.0 160.957596 81.0 170.884506 78.0 358.140594 99.0 417.32251 94.0 775.597717 109.0 911.50061 944.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343943 PEPMASS=421.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 162.0534 Da; putative annotation: MANNOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_1_3:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343943 SCANS=22404 78.959396 268.0 96.969101 108.0 259.024811 441.0 301.036285 999.0 331.044312 399.0 361.058685 729.0 403.064209 110.0 421.072998 338.0 421.087585 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343944 PEPMASS=208.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 43.5095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_14_Top10_posneg:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343944 SCANS=22405 58.029301 91.0 71.013 86.0 71.013199 160.0 71.013496 232.0 71.013802 209.0 71.014099 126.0 72.992302 128.0 72.992599 212.0 72.992897 246.0 72.993202 174.0 72.9935 93.0 75.007698 157.0 75.008003 447.0 75.008301 766.0 75.008598 999.0 75.008904 777.0 75.009201 451.0 75.009499 135.0 85.0289 152.0 85.029297 238.0 85.029701 244.0 85.030098 157.0 87.007698 127.0 87.008102 318.0 87.008499 529.0 87.008904 640.0 87.0093 467.0 87.009697 257.0 100.986702 88.0 100.987198 204.0 100.987701 329.0 100.988197 354.0 100.988701 236.0 100.989098 118.0 118.997101 97.0 118.997704 194.0 118.998299 294.0 118.998901 281.0 118.999603 177.0 129.018204 142.0 129.018906 223.0 129.019608 223.0 129.020203 145.0 147.029999 95.0 165.038101 233.0 165.039093 462.0 165.0401 695.0 165.041107 657.0 165.042099 414.0 165.043106 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343945 PEPMASS=483.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343945 SCANS=22406 59.013199 152.0 60.434101 42.0 66.606697 36.0 71.013397 304.0 73.0289 61.0 78.958099 40.0 85.029297 245.0 88.171898 38.0 89.0242 86.0 93.034401 91.0 99.008698 143.0 101.0242 232.0 108.512802 40.0 109.029602 50.0 113.024399 164.0 119.034798 60.0 121.029404 290.0 123.009003 92.0 123.045303 503.0 125.024399 164.0 139.003998 83.0 140.508499 42.0 143.035507 54.0 155.034607 47.0 159.389404 45.0 161.045502 131.0 161.701401 44.0 169.013901 152.0 179.054993 53.0 273.123596 40.0 275.435791 41.0 309.815094 42.0 312.046112 44.0 323.098389 999.0 324.630707 49.0 423.186798 88.0 447.149902 358.0 483.124603 62.0 483.18869 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343946 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_029:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343946 SCANS=22407 57.0336 835.0 59.012699 865.0 72.991997 681.0 73.028801 410.0 85.028297 685.0 87.007401 597.0 90.186401 345.0 97.027397 458.0 99.008102 428.0 121.065399 574.0 135.080902 406.0 147.078003 386.0 149.058899 347.0 149.095505 999.0 151.076004 367.0 175.076797 533.0 175.107193 532.0 189.0896 358.0 219.1073 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343947 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 368.2565 Da; putative annotation: N/A; putative formula: C21H36O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:12060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343947 SCANS=22408 54.471699 89.0 59.013199 227.0 59.781799 98.0 60.054298 107.0 71.013298 346.0 72.992599 177.0 75.008202 493.0 80.637802 119.0 83.93 113.0 85.029099 586.0 91.912804 200.0 92.996201 122.0 94.290703 117.0 95.013802 175.0 95.383301 109.0 99.008499 163.0 101.924896 110.0 103.056602 106.0 112.985603 159.0 113.024498 601.0 122.741203 120.0 128.542404 104.0 131.562698 98.0 135.405807 133.0 146.884003 106.0 175.024994 211.0 183.139008 376.0 211.133896 148.0 249.0616 537.0 269.012695 130.0 275.201599 155.0 293.211792 999.0 463.088593 128.0 491.8367 164.0 543.279419 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343948 PEPMASS=931.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 623.3939 Da; putative annotation: N/A; putative formula: C29H53N9O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:4285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343948 SCANS=22409 83.012802 129.0 87.007896 999.0 89.024101 97.0 112.040001 90.0 126.054703 121.0 138.054794 140.0 142.049896 215.0 143.033493 94.0 154.049698 174.0 168.065308 119.0 170.044998 108.0 174.115997 85.0 174.482803 85.0 175.848404 89.0 216.378403 151.0 216.398193 130.0 227.683701 79.0 253.389404 84.0 290.087585 983.0 342.870789 90.0 665.016113 113.0 719.718384 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343949 PEPMASS=463.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 272.1055 Da; putative annotation: N/A; putative formula: C9H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343949 SCANS=22410 57.0336 260.0 59.012901 613.0 71.012802 257.0 72.992203 763.0 73.028397 747.0 83.012901 244.0 85.028503 325.0 87.007797 437.0 95.049103 358.0 97.028702 520.0 99.044197 293.0 101.0233 261.0 109.028297 264.0 111.007401 281.0 111.044701 294.0 113.023598 434.0 116.927498 348.0 121.064903 235.0 123.044296 343.0 125.024002 267.0 137.059692 253.0 147.081299 276.0 149.060196 340.0 151.039093 311.0 153.054398 245.0 159.081894 237.0 161.059601 246.0 163.075806 236.0 165.055603 239.0 173.097504 240.0 187.076706 335.0 201.091705 235.0 213.093506 255.0 215.107895 329.0 219.0298 999.0 219.056396 335.0 227.107498 262.0 243.104904 293.0 255.141205 248.0 257.11969 236.0 269.118408 368.0 271.098999 325.0 283.13269 360.0 285.113312 337.0 301.145691 340.0 303.125214 320.0 303.159698 327.0 345.134308 418.0 389.125214 535.0 421.148407 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343950 PEPMASS=247.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343950 SCANS=22411 59.012901 90.0 66.438904 59.0 71.012901 274.0 72.991798 66.0 85.028603 89.0 87.007698 999.0 89.023201 190.0 102.205803 59.0 104.1353 48.0 113.023499 991.0 115.038696 64.0 115.481796 44.0 129.018402 86.0 139.039795 95.0 143.0345 282.0 153.989899 49.0 157.049805 133.0 161.044998 262.0 199.060593 65.0 201.039902 103.0 247.082794 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343951 PEPMASS=997.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 848.247 Da; putative annotation: N/A; putative formula: C35H44N8O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343951 SCANS=22412 71.013 400.0 85.028503 426.0 89.023598 321.0 101.023399 333.0 113.023102 999.0 119.201698 288.0 128.034103 770.0 131.034393 309.0 205.168701 393.0 235.044998 419.0 274.828796 339.0 929.802917 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343952 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343952 SCANS=22413 59.012901 514.0 61.987202 161.0 71.012802 591.0 73.9272 118.0 80.2883 127.0 85.028297 373.0 87.007698 601.0 89.0233 346.0 90.794502 141.0 90.932503 343.0 93.446198 157.0 95.858101 116.0 101.023598 161.0 103.002701 318.0 113.0233 496.0 115.1959 120.0 129.018204 177.0 147.029007 999.0 162.893097 678.0 188.970703 197.0 190.963501 176.0 235.041504 142.0 235.081406 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343953 PEPMASS=1213.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1034.542 Da; putative annotation: N/A; putative formula: C63H70N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8496:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343953 SCANS=22414 71.014 72.0 83.018997 54.0 85.028702 53.0 89.027603 402.0 95.011597 88.0 97.029404 53.0 99.045097 850.0 101.024902 228.0 111.009201 56.0 113.025902 426.0 119.034302 372.0 131.035904 91.0 139.003296 133.0 149.0466 100.0 150.049301 61.0 161.046204 303.0 165.037201 67.0 166.992493 45.0 168.993698 65.0 179.055405 809.0 186.998795 52.0 187.950806 50.0 207.003098 85.0 227.054398 148.0 230.991196 98.0 271.051788 101.0 290.979095 62.0 303.194794 63.0 327.113708 40.0 350.265991 47.0 417.750793 66.0 419.284607 70.0 425.889496 60.0 459.660004 37.0 518.366089 37.0 524.232117 46.0 577.366821 61.0 611.399109 49.0 707.420105 156.0 708.433472 94.0 709.406189 61.0 783.356323 45.0 857.474121 95.0 872.172913 38.0 889.458801 68.0 913.457214 83.0 1019.549622 135.0 1020.527405 57.0 1082.525269 59.0 1213.570923 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343954 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 48.0517 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B10_Apple_Apple1:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343954 SCANS=22415 55.959499 237.0 59.013 999.0 60.986301 483.0 61.987301 437.0 65.064697 248.0 68.357803 236.0 71.013397 610.0 72.992302 278.0 78.959 399.0 83.049896 587.0 85.028702 337.0 88.933197 253.0 89.024002 590.0 97.253502 235.0 99.045502 347.0 101.024101 328.0 108.021202 353.0 112.985603 330.0 121.030296 273.0 151.040604 380.0 152.011902 554.0 198.872192 288.0 329.137512 507.0 371.282501 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343955 PEPMASS=1071.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 922.5303 Da; putative annotation: N/A; putative formula: C50H74N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:4015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343955 SCANS=22416 70.268799 105.0 71.014198 999.0 72.993599 111.0 75.009003 223.0 85.030197 562.0 87.009201 221.0 89.025101 231.0 99.009804 451.0 101.008797 98.0 101.025497 465.0 113.0261 687.0 131.035507 362.0 143.035202 138.0 230.524399 109.0 235.828598 101.0 255.624802 112.0 355.962097 104.0 429.088104 112.0 577.152222 138.0 638.582214 122.0 832.403198 118.0 941.510681 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343956 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 262.1206 Da; putative annotation: N/A; putative formula: C15H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343956 SCANS=22417 57.033501 259.0 59.012798 754.0 71.012802 495.0 72.992104 879.0 73.028397 999.0 75.007698 547.0 81.033699 213.0 85.028503 550.0 87.007797 925.0 87.0439 324.0 95.049202 340.0 97.028603 410.0 97.064598 194.0 99.007698 315.0 99.044197 244.0 101.023598 364.0 109.028397 284.0 109.064796 259.0 111.0438 240.0 113.023598 340.0 115.038902 277.0 121.064903 313.0 123.043999 473.0 125.023201 263.0 125.0597 436.0 127.039803 205.0 135.043594 273.0 137.060104 255.0 139.039505 359.0 141.054794 328.0 143.034607 225.0 149.059799 400.0 151.038803 196.0 151.075302 382.0 163.075607 329.0 165.054794 278.0 165.092102 202.0 167.070908 234.0 177.090103 246.0 179.071106 248.0 181.0867 218.0 215.107697 221.0 225.818893 264.0 233.1185 216.0 261.112091 223.0 263.128906 227.0 279.11969 194.0 397.188599 423.0 443.145111 747.0 443.205811 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343957 PEPMASS=219.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85LM_GW-11047-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run18:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343957 SCANS=22418 131.0504 14.0 146.037399 20.0 147.909698 11.0 147.9189 17.0 158.037506 14.0 159.045197 402.0 173.060699 20.0 174.068497 19.0 175.076508 999.0 175.085098 23.0 175.090103 16.0 187.0401 42.0 191.071396 14.0 202.078796 172.0 202.095901 40.0 202.100494 23.0 202.107697 17.0 219.066299 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343958 PEPMASS=217.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 84.0578 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-03:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343958 SCANS=22419 57.033798 81.0 59.013199 134.0 71.013199 40.0 71.024498 39.0 71.049698 99.0 72.992599 56.0 73.028999 89.0 78.958603 175.0 83.049698 57.0 85.029099 80.0 87.008499 103.0 87.044899 502.0 88.0401 106.0 96.960098 129.0 96.969498 500.0 97.029297 73.0 97.065697 143.0 99.044899 80.0 100.0765 71.0 101.0243 991.0 101.0606 39.0 102.027603 46.0 111.081497 79.0 113.060699 72.0 115.0401 999.0 115.044197 43.0 116.043701 91.0 116.071701 32.0 123.044998 32.0 126.055901 85.0 127.076599 46.0 129.055893 100.0 130.087296 50.0 131.016998 60.0 137.024597 101.0 137.097198 97.0 138.056 59.0 144.066498 80.0 155.017197 79.0 155.071304 58.0 172.098007 58.0 173.118195 50.0 174.059402 71.0 198.918503 51.0 199.097595 110.0 201.113205 85.0 216.087601 32.0 217.0177 47.0 217.071701 58.0 217.1082 723.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343959 PEPMASS=350.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 159.9427 Da; putative annotation: N/A; putative formula: HO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343959 SCANS=22420 59.013199 31.0 71.013496 26.0 73.029099 48.0 85.029198 17.0 87.008598 32.0 89.0242 43.0 93.034401 173.0 94.038002 15.0 96.959999 50.0 96.969398 23.0 99.045197 17.0 101.0242 16.0 111.045097 124.0 119.050301 66.0 129.019394 16.0 135.045395 41.0 137.024307 244.0 138.027802 21.0 145.029495 34.0 147.044998 136.0 155.034897 69.0 156.0383 17.0 163.039993 230.0 164.043396 25.0 165.019104 142.0 171.030106 60.0 173.024597 36.0 173.045303 372.0 174.049103 37.0 175.040298 146.0 175.050095 31.0 176.011597 23.0 176.043396 16.0 177.055801 79.0 191.034897 999.0 192.038101 150.0 203.0354 41.0 209.009094 121.0 209.045898 42.0 210.013397 17.0 217.014206 18.0 219.030197 59.0 221.044998 95.0 230.904602 15.0 235.024506 397.0 236.028702 49.0 245.008804 20.0 247.025101 35.0 261.0047 18.0 263.019806 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343960 PEPMASS=497.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 307.079 Da; putative annotation: N/A; putative formula: C10H5N13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343960 SCANS=22421 59.012299 19.0 72.007599 78.0 95.023697 15.0 118.065002 21.0 119.015701 26.0 128.049393 58.0 131.036606 28.0 144.044403 187.0 146.059998 410.0 147.063507 19.0 172.039307 85.0 175.042603 57.0 190.050293 999.0 191.054001 46.0 207.076996 82.0 253.020706 412.0 254.022507 34.0 271.031189 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343961 PEPMASS=310.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 149.8087 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343961 SCANS=22422 59.013401 999.0 69.034203 123.0 71.013298 634.0 72.9925 266.0 73.0289 347.0 75.008102 402.0 78.958504 588.0 79.956703 151.0 80.9645 974.0 83.013199 314.0 83.049599 128.0 85.028801 510.0 87.008003 938.0 88.011398 175.0 89.023697 416.0 96.959297 288.0 96.968697 303.0 97.028503 175.0 99.044296 234.0 100.039497 285.0 101.023499 361.0 103.0028 417.0 104.938301 176.0 109.028801 179.0 111.008003 280.0 111.044296 197.0 113.023598 576.0 115.0392 173.0 127.039398 208.0 129.0186 327.0 130.050293 414.0 131.034393 126.0 135.030502 172.0 143.034302 222.0 164.071396 127.0 164.894806 268.0 178.271194 162.0 180.065796 130.0 205.097198 240.0 223.107803 146.0 249.0867 151.0 265.091309 341.0 267.006805 141.0 267.097107 407.0 267.133698 152.0 310.089508 182.0 310.952301 189.0 311.042511 904.0 311.096008 791.0 311.124115 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343962 PEPMASS=432.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 88.9904 Da; putative annotation: N/A; putative formula: C2H3NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_68:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343962 SCANS=22423 233.497604 99.0 342.105988 432.0 342.105988 783.0 342.108887 336.0 342.111786 459.0 342.111786 634.0 343.111694 999.0 343.114685 567.0 345.195587 558.0 359.070496 44.0 372.050201 333.0 386.099701 289.0 386.102905 351.0 414.100006 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343963 PEPMASS=491.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascochlorin (delta mass: 88.048 Da; putative annotation: N/A; putative formula: H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3043:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343963 SCANS=22424 208.995102 151.0 228.070908 106.0 377.200714 151.0 402.840393 91.0 403.163208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343964 PEPMASS=389.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 46.0024 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:std_mix_all_off_neg_3:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343964 SCANS=22425 83.023804 12.0 84.007599 13.0 84.044098 16.0 99.0186 56.0 111.018898 43.0 113.034401 254.0 125.0345 74.0 151.050201 13.0 167.069199 18.0 168.076996 297.0 174.954895 20.0 180.077103 43.0 200.067093 15.0 208.108597 14.0 223.120499 19.0 241.130295 41.0 283.141113 54.0 301.151306 60.0 343.162598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343965 PEPMASS=316.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 120.023 Da; putative annotation: N/A; putative formula: C6H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D115_NEG:scan:4305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343965 SCANS=22426 51.560398 129.0 56.650101 106.0 65.830498 112.0 66.692802 131.0 86.326897 119.0 90.576698 118.0 105.718803 120.0 107.585403 135.0 111.0485 123.0 134.071106 180.0 139.050705 121.0 147.048706 132.0 150.717804 116.0 152.081696 505.0 162.048492 121.0 179.018494 128.0 196.071503 999.0 256.234497 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343966 PEPMASS=276.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 83.9556 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:12684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343966 SCANS=22427 59.014198 393.0 72.9935 330.0 101.024597 192.0 104.786499 141.0 113.024803 388.0 167.952805 174.0 193.035904 999.0 268.003998 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343967 PEPMASS=234.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 83.0362 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343967 SCANS=22428 59.013599 575.0 73.029602 305.0 74.024498 61.0 82.028702 258.0 84.052597 458.0 86.024399 265.0 104.035698 73.0 112.0373 302.0 124.044998 397.0 126.057999 160.0 128.037506 323.0 129.020905 405.0 142.052795 255.0 144.026093 86.0 154.049301 708.0 162.078903 999.0 172.059692 421.0 189.989807 295.0 197.905304 201.0 215.968796 524.0 215.980392 315.0 234.097504 982.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343968 PEPMASS=737.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 544.276 Da; putative annotation: N/A; putative formula: C33H40N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343968 SCANS=22429 71.011803 96.0 71.012398 128.0 71.013 118.0 72.991203 148.0 72.991798 179.0 72.992401 126.0 85.027901 105.0 85.028603 100.0 101.022003 143.0 101.023003 216.0 101.023903 192.0 101.024902 113.0 103.0019 171.0 103.002899 163.0 113.021698 111.0 113.022903 177.0 113.024002 180.0 113.0252 115.0 163.023697 92.0 193.029297 253.0 193.031799 444.0 193.034393 597.0 193.036896 488.0 193.039505 287.0 193.042007 102.0 199.106293 111.0 199.108902 126.0 199.111603 102.0 217.116806 134.0 217.119797 178.0 217.122803 98.0 293.131897 97.0 293.136597 156.0 375.144196 91.0 393.141693 134.0 393.149109 201.0 393.156494 181.0 393.16391 110.0 593.22821 180.0 593.241882 494.0 593.255615 833.0 593.269287 999.0 593.28302 722.0 593.296692 396.0 593.310425 120.0 737.273071 171.0 737.292114 295.0 737.311096 356.0 737.330078 260.0 737.349121 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343969 PEPMASS=403.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2Z)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid (delta mass: 10.1178 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech1-neg:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343969 SCANS=22430 276.374908 28.0 277.778412 35.0 314.418396 10.0 343.368988 36.0 358.394287 13.0 359.280396 56.0 360.164398 18.0 361.20929 26.0 367.293091 25.0 368.382294 14.0 371.29129 15.0 374.253113 13.0 375.187988 999.0 376.276489 22.0 381.302612 26.0 382.16861 12.0 385.338715 64.0 386.273285 18.0 387.385803 20.0 389.621094 23.0 390.384003 30.0 402.295593 126.0 403.299805 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343970 PEPMASS=176.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 87.907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343970 SCANS=22431 52.882401 37.0 54.4118 45.0 59.0131 999.0 62.523399 40.0 71.009697 83.0 71.013298 803.0 72.992699 42.0 84.990097 252.0 85.029099 72.0 89.024101 624.0 94.621201 40.0 96.958 184.0 101.0243 94.0 135.072098 46.0 144.871597 306.0 156.943604 239.0 158.938599 678.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343971 PEPMASS=625.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 150.0318 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_H2:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343971 SCANS=22432 50.702999 77.0 54.039101 78.0 62.9403 85.0 67.522102 113.0 71.734299 85.0 78.147102 79.0 79.560799 87.0 83.050003 135.0 85.170403 93.0 86.171097 111.0 88.544502 110.0 92.637703 90.0 134.2659 96.0 136.6716 99.0 139.107605 107.0 140.722 100.0 166.026794 118.0 167.034897 756.0 181.050598 198.0 189.091705 143.0 189.229401 99.0 209.045807 999.0 239.056107 152.0 269.066895 349.0 352.682709 108.0 387.003296 109.0 585.202026 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343972 PEPMASS=284.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 116.0487 Da; putative annotation: N/A; putative formula: C6H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343972 SCANS=22433 61.988499 30.0 68.9972 21.0 71.049599 11.0 107.041 26.0 108.044502 42.0 112.039597 27.0 115.039597 999.0 121.0522 97.0 122.059998 257.0 135.033203 55.0 138.054703 66.0 150.055496 767.0 166.051102 186.0 168.067001 449.0 212.100006 46.0 284.132996 32.0 284.263214 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343973 PEPMASS=259.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343973 SCANS=22434 109.040703 84.0 127.051201 682.0 128.035202 73.0 131.477097 11.0 131.4935 11.0 131.498993 10.0 131.517303 12.0 145.0616 999.0 197.129105 28.0 215.139603 42.0 241.118896 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343974 PEPMASS=217.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343974 SCANS=22435 131.060501 17.0 145.076401 19.0 146.081802 32.0 173.071396 999.0 217.061707 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343975 PEPMASS=525.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 184.0684 Da; putative annotation: N/A; putative formula: C8H14N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343975 SCANS=22436 108.020699 78.0 109.028297 74.0 115.919899 69.0 123.044098 185.0 134.036896 67.0 146.036407 147.0 149.059906 173.0 150.031906 80.0 151.0392 168.0 160.8414 74.0 161.060394 193.0 162.838394 114.0 164.046799 131.0 165.054993 119.0 167.034393 82.0 167.070801 88.0 179.071396 263.0 181.0867 70.0 191.070496 67.0 209.081894 75.0 229.050598 95.0 243.064697 89.0 257.081696 96.0 259.060211 101.0 283.098785 185.0 285.076904 133.0 285.112701 133.0 286.08551 91.0 288.067291 67.0 297.115509 158.0 299.092987 116.0 300.100586 108.0 303.087585 220.0 303.122498 81.0 313.070404 67.0 313.107513 91.0 315.088501 104.0 315.123993 307.0 317.140198 136.0 327.087891 67.0 327.125397 119.0 329.101593 92.0 329.1409 89.0 341.100403 257.0 344.088104 98.0 345.096191 68.0 347.150513 102.0 481.186005 172.0 495.155792 270.0 525.174316 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343976 PEPMASS=743.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 402.1683 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343976 SCANS=22437 50.564999 332.0 51.4529 278.0 53.625099 298.0 59.012199 999.0 67.437798 365.0 82.682999 348.0 83.294601 377.0 89.023003 602.0 97.109802 354.0 100.9842 404.0 101.022797 791.0 111.723 365.0 113.022797 450.0 115.490898 387.0 119.034103 335.0 144.717407 376.0 152.000107 402.0 157.086105 884.0 159.0056 425.0 161.044403 418.0 199.097107 625.0 204.429001 401.0 309.877991 476.0 419.16629 449.0 560.051086 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343977 PEPMASS=882.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.6478 Da; putative annotation: N/A; putative formula: C45H85NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SPC-WM_n:scan:7116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343977 SCANS=22438 89.023697 999.0 90.485901 158.0 93.134804 184.0 101.023598 948.0 113.023499 441.0 119.033798 221.0 133.4534 159.0 143.033096 181.0 144.522293 162.0 148.433594 167.0 161.044403 201.0 207.057999 150.0 305.045685 408.0 384.534698 168.0 674.638123 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343978 PEPMASS=250.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 15.0221 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_56_78_EMR_04_N-11_PW_Ascentis_neg-EMR_04_N-11_PW:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343978 SCANS=22439 137.019806 40.0 159.042603 44.0 192.081406 96.0 204.049103 197.0 205.046906 569.0 205.064606 148.0 220.071701 999.0 235.095596 980.0 240.450897 107.0 240.686905 80.0 240.892197 268.0 241.346893 107.0 241.516495 134.0 243.179993 54.0 243.310394 108.0 243.344299 54.0 243.530594 162.0 245.344498 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343979 PEPMASS=221.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly (delta mass: 17.9652 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343979 SCANS=22440 58.028198 24.0 82.029701 67.0 85.041901 19.0 111.0588 22.0 112.024399 22.0 113.002502 11.0 113.036903 101.0 113.071999 56.0 141.067307 492.0 148.991394 52.0 167.863297 82.0 185.056198 999.0 202.835999 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343980 PEPMASS=278.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 115.027 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343980 SCANS=22441 58.005402 124.0 58.005699 139.0 59.013199 168.0 59.0135 212.0 59.013699 159.0 71.012802 159.0 71.0131 423.0 71.013298 720.0 71.013603 941.0 71.013901 735.0 71.014198 425.0 71.014503 120.0 72.992203 134.0 72.9925 272.0 72.992798 419.0 72.993103 424.0 72.993401 271.0 72.993698 126.0 75.0084 120.0 75.008698 135.0 84.045303 106.0 85.029099 172.0 85.029404 254.0 85.0298 232.0 85.030197 142.0 87.008499 103.0 87.008904 105.0 89.0242 110.0 89.024597 127.0 96.9599 106.0 102.985703 107.0 102.986198 103.0 114.023399 158.0 114.024002 263.0 114.024597 312.0 114.0252 225.0 114.025703 123.0 115.018997 109.0 115.019501 346.0 115.020103 672.0 115.020699 999.0 115.021301 930.0 115.021896 575.0 115.022499 248.0 214.911194 245.0 214.912704 449.0 214.9142 631.0 214.915695 545.0 214.917206 330.0 214.918701 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343981 PEPMASS=227.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 138.0556 Da; putative annotation: N/A; putative formula: C5H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:3599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343981 SCANS=22442 58.005299 99.0 58.0056 135.0 58.005798 113.0 58.006001 67.0 59.012901 107.0 59.0131 198.0 59.013401 285.0 59.013599 253.0 59.013802 154.0 59.014 63.0 71.012703 99.0 71.012901 338.0 71.013199 666.0 71.013496 999.0 71.013802 945.0 71.014099 596.0 71.014397 272.0 71.014603 76.0 72.992401 115.0 72.992699 192.0 72.992996 228.0 72.993301 164.0 72.993599 90.0 73.029404 63.0 83.013496 67.0 83.013901 83.0 83.014297 62.0 85.0289 115.0 85.029297 187.0 85.029701 206.0 85.029999 141.0 85.030403 75.0 89.023697 69.0 89.024002 129.0 89.024399 184.0 89.024803 159.0 89.0252 97.0 101.023399 92.0 101.023903 180.0 101.0243 267.0 101.024803 247.0 101.025299 155.0 101.025803 70.0 126.903503 77.0 126.904198 155.0 126.9049 235.0 126.905602 222.0 126.906197 141.0 126.906898 66.0 226.802307 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343982 PEPMASS=791.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 612.2636 Da; putative annotation: N/A; putative formula: C29H45N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343982 SCANS=22443 59.012798 924.0 71.013 999.0 79.0177 576.0 83.013 609.0 89.318001 377.0 97.027901 338.0 101.023598 451.0 112.537201 342.0 113.0233 506.0 115.038902 735.0 125.023903 526.0 148.615601 343.0 161.044098 416.0 167.826202 313.0 175.060104 398.0 260.161102 327.0 283.053009 327.0 295.636414 345.0 303.174713 533.0 677.373108 406.0 778.412292 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343983 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S071:scan:13555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343983 SCANS=22444 122.034897 786.0 123.023903 577.0 134.061203 452.0 164.0327 666.0 165.044403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343984 PEPMASS=228.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 24.8937 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N4_neg_1:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343984 SCANS=22445 67.097801 31.0 83.591904 30.0 109.414398 28.0 122.969299 36.0 123.044502 38.0 123.721802 32.0 132.980301 64.0 138.964203 482.0 154.958694 194.0 159.011398 31.0 161.081604 45.0 166.959793 125.0 167.069901 42.0 182.9543 999.0 186.055496 317.0 210.949097 179.0 225.000702 48.0 228.960007 178.0 229.063904 57.0 229.106796 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343985 PEPMASS=562.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 383.1449 Da; putative annotation: N/A; putative formula: C16H25N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343985 SCANS=22446 52.526501 43.0 59.013699 410.0 61.626598 48.0 71.013901 226.0 72.993202 71.0 75.008698 81.0 77.528 43.0 78.959198 62.0 81.665604 49.0 85.0298 436.0 89.024902 241.0 94.163101 47.0 96.316399 53.0 102.700401 49.0 107.363998 53.0 111.634697 48.0 131.035706 77.0 158.006195 53.0 161.046906 326.0 171.755707 49.0 172.873306 49.0 179.041595 84.0 179.056793 999.0 180.061493 50.0 200.312302 47.0 217.425003 50.0 266.068909 66.0 267.061188 61.0 383.119293 74.0 517.1604 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343986 PEPMASS=362.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 149.1997 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:13418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343986 SCANS=22447 57.0387 34.0 74.027802 611.0 74.049599 39.0 84.0466 82.0 130.041107 282.0 158.038605 212.0 158.049805 85.0 184.037704 91.0 212.034393 442.0 213.043106 785.0 214.049805 132.0 227.028397 135.0 240.036194 139.0 241.039001 279.0 259.213196 72.0 284.177307 76.0 287.195007 267.0 288.210114 153.0 317.215302 500.0 318.247711 999.0 319.085693 80.0 319.240692 40.0 344.230591 125.0 362.231903 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343987 PEPMASS=374.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 165.083 Da; putative annotation: N/A; putative formula: C8H12N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:7164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343987 SCANS=22448 116.067902 223.0 125.871101 310.0 129.107697 314.0 181.074493 863.0 209.075195 999.0 226.101501 208.0 338.213501 127.0 374.1633 267.0 374.202911 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343988 PEPMASS=313.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343988 SCANS=22449 55.018002 67.0 59.012901 102.0 73.028603 520.0 78.958199 138.0 79.956398 117.0 80.964203 66.0 85.028801 87.0 85.0653 61.0 87.007797 103.0 87.044502 95.0 96.968803 65.0 99.043999 102.0 107.048897 95.0 109.065102 101.0 111.007599 86.0 121.065498 66.0 125.058998 62.0 133.065308 262.0 135.080994 196.0 137.060303 157.0 139.075806 81.0 149.096603 211.0 161.060303 385.0 161.096603 87.0 163.076294 78.0 163.112503 62.0 165.054596 73.0 165.0914 418.0 165.126801 69.0 167.107193 62.0 175.112701 89.0 177.0923 127.0 178.062698 167.0 179.071503 112.0 193.0867 999.0 193.122696 244.0 205.086502 120.0 207.139099 73.0 209.117798 102.0 218.736496 208.0 218.763397 320.0 219.103302 85.0 225.113998 113.0 237.112198 285.0 269.139587 174.0 281.103302 175.0 303.146393 107.0 313.094604 100.0 313.129303 627.0 313.167786 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343989 PEPMASS=395.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 88.0224 Da; putative annotation: N/A; putative formula: CH4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343989 SCANS=22450 85.029198 50.0 87.0084 766.0 90.158699 26.0 91.092201 23.0 101.024597 28.0 109.418404 22.0 113.024803 111.0 125.0243 32.0 127.039902 35.0 143.034805 61.0 146.9384 48.0 150.502197 24.0 173.045807 43.0 230.988907 33.0 231.050507 259.0 249.0616 999.0 305.324493 37.0 327.1185 27.0 365.014496 28.0 395.118713 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343990 PEPMASS=497.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 304.0429 Da; putative annotation: N/A; putative formula: C11H12O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343990 SCANS=22451 57.033699 231.0 59.0131 374.0 65.038803 135.0 70.000298 132.0 71.013199 434.0 72.9925 526.0 75.007698 147.0 75.752998 135.0 77.5597 150.0 83.013199 207.0 85.029099 256.0 85.324699 129.0 87.0084 377.0 97.029198 189.0 99.0084 236.0 103.003502 376.0 109.029503 263.0 111.008904 239.0 113.024597 262.0 115.003502 370.0 120.322899 160.0 121.482597 130.0 123.044998 200.0 125.0242 322.0 139.040604 180.0 141.019302 226.0 159.029297 186.0 174.923599 154.0 175.025208 999.0 193.111298 174.0 195.028793 182.0 215.968796 151.0 321.047607 358.0 324.925903 203.0 497.076904 819.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343991 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 132.058 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:6202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343991 SCANS=22452 89.038101 41.0 103.043297 89.0 108.049797 45.0 113.024902 46.0 117.034401 173.0 130.082108 66.0 131.033203 50.0 134.036896 999.0 135.035599 51.0 149.051102 169.0 149.060394 276.0 193.052994 786.0 263.164795 71.0 271.12439 120.0 281.172791 195.0 287.166687 123.0 289.170105 50.0 325.017914 52.0 325.134094 39.0 325.151306 79.0 325.176086 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343992 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 262.1211 Da; putative annotation: Altamisic acid; putative formula: C15H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:3831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343992 SCANS=22453 55.018002 171.0 57.033401 647.0 57.038799 138.0 59.0126 972.0 71.048897 257.0 71.185097 130.0 72.991898 338.0 73.028099 999.0 80.982201 134.0 83.048897 262.0 85.028801 286.0 87.007202 288.0 87.043297 207.0 95.049202 190.0 96.958099 185.0 97.027901 263.0 97.064697 158.0 99.042801 153.0 107.048599 181.0 109.0653 160.0 111.007004 194.0 111.042999 320.0 111.079498 253.0 113.058899 244.0 115.0383 217.0 116.926399 141.0 121.062798 165.0 123.043404 199.0 123.080299 230.0 125.059196 246.0 135.079498 190.0 137.058701 243.0 137.094696 167.0 149.0952 165.0 151.075806 156.0 153.090195 158.0 163.111298 191.0 175.111099 215.0 177.092896 153.0 178.255798 340.0 178.289597 294.0 179.103607 174.0 215.142197 195.0 217.159805 175.0 231.174301 473.0 243.142395 185.0 275.164215 200.0 351.215912 154.0 356.158997 155.0 395.175812 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343993 PEPMASS=424.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 266.9641 Da; putative annotation: N/A; putative formula: C14H5NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P6:scan:28620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343993 SCANS=22454 140.131805 91.0 151.441696 91.0 157.999405 999.0 175.613998 91.0 186.940903 391.0 255.986496 826.0 256.989197 572.0 286.674103 91.0 321.011688 681.0 354.943207 372.0 366.982391 736.0 380.9758 681.0 381.906799 445.0 392.818115 91.0 396.973602 926.0 424.956085 618.0 424.959412 645.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343994 PEPMASS=487.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 308.1985 Da; putative annotation: N/A; putative formula: C18H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12d:scan:7184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343994 SCANS=22455 54.495998 203.0 59.012199 999.0 68.166298 271.0 71.0121 647.0 83.874001 206.0 85.027901 561.0 87.007301 408.0 92.188202 482.0 92.193901 417.0 96.958702 577.0 101.023102 384.0 113.023102 620.0 143.382095 237.0 148.652603 249.0 154.690094 243.0 161.044205 298.0 232.770798 251.0 232.796402 309.0 237.149094 496.0 272.418396 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343995 PEPMASS=553.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 294.0945 Da; putative annotation: N/A; putative formula: C16H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343995 SCANS=22456 55.319099 60.0 57.2812 61.0 59.013 331.0 59.719501 62.0 71.0131 232.0 74.788902 59.0 75.569801 65.0 77.435699 57.0 78.724403 56.0 78.958397 184.0 80.943298 58.0 85.0289 285.0 87.008301 221.0 89.023804 519.0 96.9692 999.0 98.973396 75.0 101.024002 433.0 110.9851 192.0 113.0243 425.0 114.027603 65.0 119.034798 362.0 119.413902 72.0 152.069305 56.0 161.695007 53.0 172.8992 96.0 173.654602 59.0 179.056305 124.0 195.051605 87.0 198.917801 156.0 208.962296 64.0 211.131302 64.0 216.928696 145.0 240.140793 65.0 254.753799 72.0 259.0224 118.0 293.087708 210.0 337.077209 102.0 378.188812 64.0 395.084808 79.0 408.075592 66.0 517.14209 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343996 PEPMASS=308.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 159.9251 Da; putative annotation: N/A; putative formula: H3O4P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343996 SCANS=22457 55.310101 23.0 57.0336 59.0 59.012699 146.0 61.9874 95.0 63.517899 30.0 71.012802 613.0 73.028503 230.0 83.012497 49.0 85.028503 303.0 87.007698 57.0 88.039299 34.0 89.023399 386.0 94.0289 44.0 98.731697 27.0 99.007896 51.0 99.019096 25.0 99.924797 223.0 100.932503 72.0 101.023399 112.0 112.039299 69.0 112.0504 57.0 113.023399 78.0 113.034698 190.0 115.919601 212.0 116.927399 91.0 119.048897 51.0 125.0345 48.0 126.565498 25.0 128.034698 31.0 130.086395 70.0 131.034103 416.0 135.044296 99.0 139.050507 273.0 149.059097 32.0 164.070404 68.0 177.076202 783.0 180.064804 40.0 186.091705 85.0 187.095901 33.0 202.980392 29.0 203.048904 297.0 206.083694 39.0 219.077194 999.0 245.093399 60.0 265.118713 61.0 278.072693 26.0 278.11441 30.0 309.059601 42.0 309.111786 80.0 309.14859 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343997 PEPMASS=489.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 57.9855 Da; putative annotation: N/A; putative formula: C5H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_OHSU011_L_118_NEG_18Mar17_Lola-WCSH7906:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343997 SCANS=22458 137.146103 55.0 171.140198 54.0 185.084106 89.0 199.296005 70.0 243.169006 91.0 253.090698 67.0 259.186401 53.0 273.201691 61.0 299.121094 62.0 302.884491 98.0 311.237915 250.0 315.581909 111.0 317.501312 52.0 327.154388 75.0 331.221893 126.0 340.702393 56.0 348.90329 59.0 357.32431 119.0 359.407715 166.0 367.255402 55.0 369.122101 396.0 371.214203 149.0 374.283813 69.0 379.202393 56.0 385.290192 64.0 387.67981 93.0 399.149506 51.0 401.335693 73.0 407.307709 195.0 413.363007 71.0 414.185608 61.0 415.120697 64.0 417.405487 69.0 429.134491 999.0 430.432312 161.0 431.164886 517.0 431.958588 63.0 435.307312 90.0 437.397614 162.0 444.570709 123.0 445.342285 138.0 446.262299 286.0 447.246002 87.0 451.247406 148.0 453.328186 632.0 455.282104 59.0 470.547791 261.0 471.381897 367.0 488.293488 95.0 489.263214 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343998 PEPMASS=189.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.9203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343998 SCANS=22459 128.050507 37.0 131.037506 30.0 144.045395 236.0 146.061096 999.0 172.040298 45.0 190.050903 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017343999 PEPMASS=1026.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 685.2823 Da; putative annotation: N/A; putative formula: C38H43N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017343999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017343999 SCANS=22460 101.022797 20.0 143.029907 17.0 161.043793 498.0 162.047699 87.0 179.056198 91.0 180.056198 20.0 263.076294 54.0 264.082489 13.0 281.085785 22.0 341.111786 800.0 342.111786 400.0 503.160889 11.0 504.173401 10.0 623.212708 21.0 624.213013 33.0 683.235413 441.0 684.238586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344000 PEPMASS=515.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 158.0738 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344000 SCANS=22461 57.033699 275.0 59.013 601.0 71.013 436.0 72.992203 972.0 73.028503 999.0 75.007896 549.0 81.033798 207.0 83.012901 240.0 85.028702 453.0 87.008003 461.0 87.044197 199.0 89.023903 176.0 93.033699 163.0 95.0494 277.0 97.028397 596.0 99.008003 282.0 99.044502 425.0 101.023598 349.0 107.049004 161.0 109.028702 278.0 109.065201 166.0 111.044601 255.0 113.023804 303.0 113.060303 189.0 115.039299 195.0 123.044098 321.0 125.023804 383.0 125.059998 265.0 127.039101 328.0 129.019196 201.0 133.065704 157.0 135.044296 158.0 137.060104 281.0 139.039307 241.0 149.060806 212.0 153.055603 303.0 160.841797 207.0 161.059402 161.0 162.838303 224.0 163.077194 162.0 165.055099 338.0 167.070602 177.0 173.059494 176.0 175.076004 231.0 179.071106 283.0 189.091507 195.0 220.316101 532.0 303.164001 223.0 479.183594 260.0 515.18573 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344001 PEPMASS=1009.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.4517 Da; putative annotation: N/A; putative formula: C45H68O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344001 SCANS=22462 71.012299 999.0 72.991699 220.0 75.007103 312.0 84.120796 192.0 85.027901 684.0 87.007202 436.0 89.022903 289.0 92.717102 198.0 94.677597 188.0 95.012604 275.0 96.796799 190.0 99.007103 408.0 101.023003 566.0 104.9235 168.0 113.023003 787.0 115.038597 241.0 115.935898 202.0 122.966499 171.0 131.033798 236.0 143.0336 350.0 154.087997 199.0 205.754196 190.0 276.231812 218.0 288.734314 198.0 480.041992 227.0 817.440308 290.0 826.771118 219.0 963.517212 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344002 PEPMASS=475.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 147.0323 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D177_NEG:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344002 SCANS=22463 51.8498 57.0 55.608101 63.0 69.5289 65.0 71.013 63.0 85.028801 322.0 86.473503 60.0 88.1325 65.0 95.013 145.0 97.897797 58.0 99.007797 85.0 99.024101 74.0 113.020203 62.0 113.023697 674.0 129.326797 63.0 134.059998 137.0 150.041199 308.0 152.852798 63.0 164.033997 258.0 165.042297 117.0 170.415604 64.0 173.462997 70.0 173.526596 60.0 175.023804 107.0 188.597 59.0 276.379486 67.0 282.083008 904.0 299.102203 999.0 318.058899 172.0 475.132904 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344003 PEPMASS=959.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 294.0961 Da; putative annotation: N/A; putative formula: C22H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_31_P-SW-Pt-Inc_1__317:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344003 SCANS=22464 71.013496 131.0 81.977097 101.0 85.830002 111.0 94.435699 117.0 113.024696 999.0 113.462601 119.0 123.450302 122.0 161.046097 535.0 161.997604 121.0 179.056503 223.0 189.001694 127.0 329.045105 131.0 341.10849 330.0 431.544495 133.0 665.216187 277.0 717.298279 145.0 827.267578 360.0 959.303406 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344004 PEPMASS=467.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 230.105 Da; putative annotation: N/A; putative formula: C7H15N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6602:scan:4835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344004 SCANS=22465 57.0341 353.0 59.013401 207.0 71.013496 60.0 71.050003 16.0 72.992798 39.0 73.029198 29.0 74.072304 15.0 79.9571 21.0 80.964897 50.0 85.029198 27.0 87.008499 31.0 89.0243 98.0 96.9599 35.0 97.029404 27.0 99.045097 197.0 101.0243 141.0 103.302803 16.0 111.045097 21.0 115.039902 16.0 115.920502 59.0 116.928596 66.0 125.0243 94.0 130.741898 16.0 145.076996 17.0 161.045593 153.0 161.071701 58.0 175.087402 31.0 184.020203 20.0 187.087402 35.0 189.066895 999.0 201.103302 24.0 203.082596 548.0 203.119003 229.0 209.270004 26.0 215.081406 17.0 217.097397 22.0 218.744095 16.0 229.098206 204.0 245.093201 19.0 277.119507 77.0 286.380096 16.0 301.981201 16.0 305.114288 846.0 323.124786 458.0 345.593811 16.0 369.173615 20.0 440.208405 16.0 467.104095 19.0 467.194092 28.0 467.227112 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344005 PEPMASS=310.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01158 Epinephrine (delta mass: 128.158 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVWT_6d_1_Lipid_014_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344005 SCANS=22466 182.087097 706.0 265.164795 134.0 274.197815 180.0 278.296692 161.0 292.248505 999.0 293.335693 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344006 PEPMASS=631.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 128.0949 Da; putative annotation: N/A; putative formula: C6H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_23:scan:6518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344006 SCANS=22467 101.023201 183.0 105.9105 13.0 112.9841 34.0 113.137703 16.0 124.0392 174.0 126.054703 73.0 143.081604 18.0 145.097107 999.0 145.107498 10.0 146.100494 19.0 154.685898 14.0 161.044495 16.0 187.107803 83.0 215.102097 27.0 215.257507 14.0 217.1185 661.0 218.119705 24.0 219.741302 16.0 223.108093 40.0 229.118301 126.0 241.118393 323.0 247.129105 90.0 253.118301 191.0 259.129089 122.0 265.119812 21.0 271.129608 114.0 283.128815 23.0 289.139587 388.0 290.146698 15.0 301.139008 23.0 307.150604 414.0 313.139709 26.0 319.149506 53.0 325.140198 28.0 331.149811 29.0 343.149414 49.0 349.158203 33.0 361.160187 95.0 379.171387 646.0 380.175415 35.0 421.182312 30.0 433.177887 26.0 451.191498 191.0 469.202911 412.0 470.204895 34.0 523.216675 17.0 538.323425 18.0 541.224121 223.0 542.22168 25.0 631.254578 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344007 PEPMASS=258.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 105.9363 Da; putative annotation: N/A; putative formula: CH-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344007 SCANS=22468 79.955803 67.0 79.956497 113.0 79.957199 138.0 79.957802 102.0 96.959702 59.0 96.960602 63.0 115.075203 75.0 115.076302 90.0 115.077499 65.0 118.027496 79.0 118.028702 137.0 118.0299 181.0 118.031097 144.0 118.032303 84.0 134.036697 75.0 134.038193 77.0 134.055801 70.0 134.057297 266.0 134.058701 590.0 134.060196 941.0 134.061707 999.0 134.063202 668.0 134.064606 341.0 134.066101 99.0 135.041595 163.0 135.043106 320.0 135.044601 481.0 135.046097 455.0 135.047607 285.0 135.049103 129.0 136.039703 61.0 160.036804 100.0 160.038696 169.0 160.040604 201.0 160.042603 145.0 160.044495 79.0 178.0448 215.0 178.046997 518.0 178.049301 846.0 178.051605 953.0 178.053802 661.0 178.056107 351.0 178.058304 106.0 195.051193 63.0 195.053802 61.0 258.000793 135.0 258.0047 224.0 258.008606 268.0 258.012604 194.0 258.01651 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344008 PEPMASS=235.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 83.0007 Da; putative annotation: N/A; putative formula: C3HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344008 SCANS=22469 54.777199 20.0 61.987801 20.0 69.986702 21.0 70.029297 24.0 73.029099 22.0 74.024399 51.0 87.924797 38.0 96.009201 29.0 96.959503 22.0 99.080399 22.0 99.311501 26.0 102.9487 37.0 103.920197 214.0 106.943398 35.0 107.061401 100.0 114.019897 59.0 120.045601 210.0 123.946899 32.0 130.893295 29.0 134.051407 44.0 134.061203 999.0 138.929596 66.0 146.938599 52.0 151.039902 45.0 152.071701 27.0 152.997894 23.0 154.933395 23.0 162.056595 44.0 166.924301 144.0 167.0327 36.0 171.103104 43.0 175.026993 24.0 191.082794 445.0 192.085999 33.0 193.098404 33.0 194.093597 35.0 217.062103 170.0 234.158493 51.0 234.873093 47.0 235.072906 186.0 235.097702 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344009 PEPMASS=257.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E11:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344009 SCANS=22470 50.113701 163.0 57.033798 754.0 57.1703 158.0 59.0131 743.0 67.087601 188.0 69.0336 236.0 71.0131 573.0 71.049599 263.0 71.156998 199.0 73.0289 516.0 81.034203 389.0 82.2313 161.0 83.050102 211.0 83.161201 170.0 85.029099 842.0 87.044701 751.0 95.049896 650.0 97.029198 518.0 99.044899 633.0 109.065903 405.0 111.045197 317.0 113.061096 325.0 115.0401 222.0 123.044403 200.0 123.081398 263.0 125.060898 876.0 125.097198 236.0 127.076103 209.0 139.076401 252.0 141.055893 275.0 145.087997 311.0 151.076401 999.0 151.112305 366.0 159.102493 249.0 161.513306 177.0 169.086197 277.0 169.123505 618.0 195.067093 261.0 195.102997 315.0 197.119095 215.0 213.113602 322.0 213.147705 216.0 226.5849 215.0 253.716003 276.0 257.140198 962.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344010 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 259.1516 Da; putative annotation: N/A; putative formula: C13H26NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344010 SCANS=22471 71.013802 97.0 72.143501 15.0 73.029404 17.0 83.014 28.0 85.029404 46.0 89.024399 97.0 89.768501 15.0 101.024399 104.0 109.0298 19.0 113.024399 78.0 117.034897 21.0 119.035103 48.0 125.024696 17.0 135.045197 106.0 137.024399 29.0 145.029495 21.0 147.904205 18.0 147.9133 40.0 147.923401 52.0 147.932693 44.0 147.941498 26.0 147.950699 19.0 151.003906 26.0 161.045502 107.0 165.019394 36.0 167.035095 15.0 169.123993 27.0 173.497696 26.0 173.504807 16.0 178.661407 15.0 179.056107 68.0 201.184204 19.0 202.078796 730.0 202.095901 183.0 202.100494 106.0 202.107193 55.0 213.055603 15.0 216.220703 16.0 221.311401 15.0 255.030396 26.0 255.066406 226.0 255.160095 21.0 255.196701 41.0 259.53479 17.0 271.025085 70.0 300.027313 63.0 301.037506 17.0 301.071686 62.0 417.121613 30.0 417.24939 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344011 PEPMASS=471.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 278.0719 Da; putative annotation: N/A; putative formula: C15H11N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344011 SCANS=22472 53.740299 20.0 56.185501 25.0 63.664398 23.0 71.013397 194.0 91.409599 24.0 115.003601 87.0 118.073402 22.0 119.054497 24.0 130.050705 37.0 134.037292 780.0 137.024307 110.0 139.039902 23.0 145.6082 29.0 147.501999 25.0 149.060501 177.0 174.587402 24.0 178.026901 411.0 178.048294 78.0 193.050507 999.0 206.435593 30.0 224.053406 73.0 246.446396 31.0 264.208099 24.0 289.533386 24.0 355.105713 140.0 390.809601 24.0 471.098602 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344012 PEPMASS=577.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 396.1796 Da; putative annotation: N/A; putative formula: C21H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344012 SCANS=22473 57.3283 90.0 59.012402 543.0 60.598 92.0 71.012604 115.0 71.289597 104.0 76.9692 101.0 78.957497 120.0 89.023102 181.0 96.958801 174.0 96.9683 183.0 99.007599 222.0 99.0438 230.0 101.022903 334.0 111.921501 97.0 131.034393 111.0 131.069794 102.0 143.033997 137.0 149.113297 124.0 160.715698 94.0 163.060196 229.0 207.138702 559.0 251.128998 999.0 450.28949 119.0 526.377014 116.0 547.032715 113.0 547.113403 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344013 PEPMASS=290.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344013 SCANS=22474 59.0126 13.0 65.997299 42.0 70.392601 38.0 96.779503 16.0 105.211304 11.0 111.007599 15.0 112.083702 14.0 114.0336 30.0 142.028503 200.0 144.044205 67.0 158.060303 15.0 159.031403 13.0 170.024002 18.0 172.0392 15.0 174.0186 34.0 193.808502 14.0 200.034393 25.0 201.043304 20.0 202.050201 999.0 246.040604 552.0 290.031097 45.0 290.127289 24.0 290.169708 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344014 PEPMASS=615.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 356.0946 Da; putative annotation: N/A; putative formula: C17H16N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344014 SCANS=22475 55.6591 108.0 56.447899 107.0 58.884998 113.0 59.011799 103.0 59.013 717.0 60.382099 120.0 61.3694 112.0 71.0131 239.0 72.351898 131.0 74.453796 135.0 78.958504 415.0 85.028999 329.0 87.008301 294.0 89.023903 581.0 91.9142 169.0 93.902 147.0 96.959602 775.0 96.969299 715.0 101.0242 532.0 103.539902 156.0 108.266899 142.0 110.985199 444.0 113.0243 999.0 119.034897 239.0 148.038895 160.0 169.377701 131.0 188.413895 123.0 195.882797 126.0 198.918793 134.0 216.928497 315.0 229.039795 140.0 230.379593 130.0 232.902695 281.0 245.556793 147.0 259.022614 233.0 267.314514 151.0 273.036987 149.0 293.088013 230.0 339.451813 158.0 412.355499 154.0 517.142273 188.0 562.316101 156.0 575.576172 157.0 585.954285 141.0 600.831482 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344015 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 170.0945 Da; putative annotation: N/A; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344015 SCANS=22476 53.1325 95.0 57.033901 157.0 59.013302 999.0 78.295403 125.0 85.029099 167.0 99.0084 144.0 100.631699 118.0 100.932999 129.0 101.061096 154.0 109.029503 154.0 111.081802 278.0 115.039703 129.0 116.560898 127.0 119.615997 126.0 125.060997 275.0 145.050705 129.0 159.066605 373.0 163.451706 124.0 173.082504 483.0 175.034698 127.0 187.098206 288.0 197.118103 255.0 201.113403 143.0 215.130096 265.0 229.107498 220.0 243.124207 215.0 273.078094 310.0 285.077698 163.0 285.136902 152.0 303.145386 498.0 303.181488 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344016 PEPMASS=503.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344016 SCANS=22477 51.6063 23.0 55.842602 23.0 59.0131 584.0 71.013298 476.0 72.992401 31.0 83.049698 359.0 85.029198 81.0 85.538803 26.0 87.0084 107.0 89.024002 999.0 89.758202 23.0 91.9161 29.0 95.013802 48.0 101.0243 336.0 106.174301 27.0 113.024498 317.0 117.019402 32.0 119.034798 340.0 131.034897 40.0 143.035095 94.0 152.395599 28.0 155.999496 26.0 161.046707 62.0 169.031296 39.0 179.056595 112.0 187.042404 44.0 189.092194 826.0 207.048401 214.0 223.351501 26.0 295.134186 485.0 491.296814 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344017 PEPMASS=282.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoetharine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344017 SCANS=22478 107.035896 12.0 108.0439 44.0 121.051697 17.0 122.059799 16.0 124.038696 46.0 132.9832 10.0 133.912796 10.0 163.061996 20.0 163.111206 11.0 164.106903 999.0 166.050003 161.0 174.335007 11.0 179.106705 14.0 206.117706 166.0 208.097107 25.0 208.135193 11.0 223.121704 63.0 238.144501 779.0 255.110794 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344018 PEPMASS=463.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 120.0129 Da; putative annotation: N/A; putative formula: C7H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Pl.la._1-C,8_01_16810:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344018 SCANS=22479 48.422401 182.0 55.003399 236.0 57.4963 189.0 66.7099 202.0 71.467201 223.0 90.067001 155.0 96.316803 230.0 108.635002 169.0 109.921799 304.0 113.027901 290.0 121.032097 277.0 123.040604 284.0 128.901993 176.0 131.034897 331.0 137.020096 999.0 144.069107 243.0 171.072205 176.0 179.031296 776.0 181.054794 304.0 185.072495 250.0 186.995804 277.0 201.060593 236.0 209.052994 587.0 215.032394 358.0 216.008804 324.0 221.035202 317.0 227.955902 250.0 231.111893 216.0 239.068695 668.0 241.033997 162.0 242.096405 324.0 243.358093 176.0 245.008499 176.0 245.076706 196.0 250.053604 256.0 251.145996 202.0 253.029907 398.0 256.438507 344.0 257.054504 182.0 260.029297 304.0 270.551392 182.0 281.065491 250.0 304.599915 250.0 309.809692 284.0 315.064209 223.0 333.133209 182.0 340.048615 344.0 341.082611 196.0 370.869202 155.0 428.18219 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344019 PEPMASS=282.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALBUTAMOL (delta mass: 43.9756 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344019 SCANS=22480 80.038399 50.0 81.046402 101.0 84.0476 154.0 93.048203 108.0 110.067596 294.0 127.052101 664.0 136.051193 262.0 145.062302 270.0 220.127197 999.0 238.127502 606.0 238.147003 346.0 282.103699 94.0 282.125793 801.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344020 PEPMASS=1139.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 978.4965 Da; putative annotation: N/A; putative formula: C51H66N10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344020 SCANS=22481 83.012901 38.0 85.028503 159.0 87.007698 27.0 89.023399 308.0 95.012901 81.0 97.028503 36.0 99.007896 24.0 99.943901 11.0 101.023399 344.0 113.023399 645.0 119.034103 49.0 124.015701 86.0 125.023499 106.0 131.034195 61.0 142.026505 15.0 143.034302 91.0 149.0448 60.0 161.044907 999.0 167.034103 16.0 179.055603 88.0 203.055496 10.0 259.081207 12.0 287.077606 23.0 303.16449 13.0 323.098389 102.0 539.37561 17.0 551.375122 29.0 737.450378 40.0 749.446411 24.0 767.458374 11.0 779.453491 11.0 881.491272 66.0 893.494202 12.0 899.502625 256.0 941.510681 92.0 1043.545166 69.0 1061.551147 81.0 1103.564819 73.0 1139.543701 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344021 PEPMASS=617.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 424.2983 Da; putative annotation: N/A; putative formula: C21H40N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ165_neg_1:scan:4377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344021 SCANS=22482 53.459099 192.0 59.012798 452.0 71.012802 275.0 72.991997 187.0 85.028603 415.0 100.756599 224.0 107.004898 213.0 113.023697 999.0 116.927399 372.0 135.044601 542.0 171.454605 218.0 175.0242 278.0 201.537201 258.0 221.554703 434.0 221.580505 657.0 303.1586 230.0 387.124207 240.0 426.277313 798.0 441.298615 450.0 617.331787 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344022 PEPMASS=274.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 125.003 Da; putative annotation: N/A; putative formula: C5H4NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:2246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344022 SCANS=22483 15.9649 54.0 22.8095 48.0 24.1707 39.0 24.563801 35.0 31.232901 44.0 34.9314 37.0 34.962101 32.0 34.969299 999.0 36.9669 266.0 41.998001 41.0 43.019199 51.0 59.013699 79.0 60.6614 31.0 65.013 44.0 71.014397 30.0 75.008698 40.0 78.347504 36.0 83.012001 42.0 85.028999 48.0 89.024399 611.0 90.009499 37.0 92.022697 44.0 96.9599 32.0 101.024597 268.0 113.025101 141.0 116.930298 35.0 119.0364 117.0 125.025902 53.0 127.051003 33.0 130.052307 35.0 131.036499 125.0 143.035202 59.0 146.049301 38.0 146.063004 29.0 149.046097 706.0 156.016205 39.0 157.917297 42.0 162.089096 53.0 179.002701 34.0 179.055496 35.0 202.053894 184.0 202.085602 30.0 209.062103 38.0 211.973907 35.0 214.052902 30.0 220.059601 30.0 221.068893 47.0 236.079498 28.0 239.076599 97.0 248.054596 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344023 PEPMASS=312.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 161.9293 Da; putative annotation: N/A; putative formula: C2H-1N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:34010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344023 SCANS=22484 59.014 322.0 59.919998 63.0 61.217602 73.0 66.9161 64.0 68.922897 77.0 71.011597 146.0 73.029999 70.0 74.991096 112.0 79.957603 120.0 84.990898 162.0 85.027298 165.0 86.398399 68.0 87.008904 71.0 91.022301 515.0 93.019203 143.0 99.006599 499.0 99.962898 69.0 110.003197 66.0 111.816803 77.0 113.022499 256.0 116.930099 78.0 121.045303 92.0 123.032898 196.0 132.917892 72.0 141.017502 77.0 151.056107 999.0 171.000198 193.0 187.024002 83.0 243.081497 644.0 261.042297 230.0 271.150513 79.0 271.170685 85.0 280.33371 70.0 282.995392 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344024 PEPMASS=518.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 339.2516 Da; putative annotation: N/A; putative formula: C18H33N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:7354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344024 SCANS=22485 129.106201 14.0 130.087097 139.0 155.0802 13.0 186.122406 10.0 197.165604 13.0 199.182693 132.0 210.148605 15.0 225.158997 63.0 243.169998 38.0 255.193298 11.0 261.123688 19.0 269.153503 18.0 297.180206 13.0 297.257904 20.0 312.264709 146.0 341.239685 28.0 354.241699 23.0 356.255402 469.0 368.252991 36.0 388.139404 10.0 398.257507 42.0 398.27359 43.0 410.269714 48.0 426.895813 16.0 428.057587 16.0 428.1026 11.0 428.275604 999.0 430.175598 11.0 438.194214 16.0 440.270813 59.0 458.289001 68.0 474.218994 25.0 482.035004 11.0 482.26709 51.0 482.291901 14.0 488.234985 21.0 500.304504 41.0 518.241516 55.0 518.273621 55.0 518.302795 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344025 PEPMASS=970.721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 629.6121 Da; putative annotation: N/A; putative formula: C42H79NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344025 SCANS=22486 82.893303 107.0 84.303497 89.0 85.028603 207.0 89.023598 635.0 93.754204 104.0 95.013 188.0 99.007896 85.0 100.933098 471.0 101.023598 562.0 110.2351 88.0 113.023598 999.0 115.920097 527.0 119.033997 262.0 143.033905 236.0 158.974701 314.0 161.044998 199.0 171.783295 93.0 179.056396 129.0 196.726196 110.0 203.903702 105.0 213.142105 86.0 215.734299 196.0 219.131699 86.0 258.598114 88.0 282.423889 110.0 305.032593 161.0 390.366699 113.0 416.242004 102.0 646.614685 215.0 801.789612 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344026 PEPMASS=255.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_2_HILICneg:scan:11339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344026 SCANS=22487 49.9212 23.0 57.4403 23.0 58.030102 23.0 59.014 241.0 67.608704 19.0 69.034698 26.0 71.014099 128.0 73.0298 225.0 79.957497 22.0 85.029503 68.0 87.045097 23.0 89.024597 172.0 97.0299 29.0 100.824097 20.0 101.024803 89.0 103.0401 24.0 111.045403 55.0 113.024101 21.0 115.041 57.0 124.007202 100.0 126.055298 21.0 136.007294 33.0 141.056305 38.0 143.119904 43.0 145.098602 395.0 166.018295 83.0 187.109207 670.0 237.099594 111.0 254.986404 84.0 255.061798 38.0 255.108795 999.0 255.155304 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344027 PEPMASS=1178.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 999.7255 Da; putative annotation: N/A; putative formula: C54H102N3O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:24-2:scan:4756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344027 SCANS=22488 85.029404 109.0 89.024597 727.0 101.024696 847.0 113.024399 521.0 119.034798 137.0 143.035004 237.0 161.045105 228.0 179.056595 398.0 182.254898 96.0 221.066803 553.0 288.989685 112.0 609.657715 117.0 646.61377 147.0 1132.773682 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344028 PEPMASS=234.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Hydrazine-1,1-diyldiacetic acid (delta mass: 87.0354 Da; putative annotation: N/A; putative formula: C2H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001-170-2:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344028 SCANS=22489 58.029499 11.0 59.013401 30.0 72.009003 48.0 86.024597 999.0 87.008598 628.0 88.004204 37.0 119.050003 33.0 125.011497 48.0 146.060806 91.0 147.0448 285.0 163.076294 13.0 164.071396 108.0 165.055298 33.0 206.081604 20.0 216.065994 22.0 234.076294 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344029 PEPMASS=521.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 17.9666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:56:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344029 SCANS=22490 71.014 233.0 78.959099 47.0 85.030296 42.0 89.025101 233.0 91.911003 40.0 101.025398 176.0 113.025803 222.0 119.036003 89.0 161.045593 46.0 169.156006 35.0 179.055099 50.0 208.063904 322.0 323.099701 170.0 451.157898 44.0 485.151215 999.0 521.128418 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344030 PEPMASS=527.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 352.1377 Da; putative annotation: N/A; putative formula: C15H28O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344030 SCANS=22491 55.017601 300.0 55.988998 259.0 59.0126 999.0 70.421898 571.0 71.012604 384.0 83.012703 408.0 85.028297 959.0 86.228401 245.0 91.203697 232.0 95.012604 428.0 96.5215 329.0 97.414001 256.0 111.0075 858.0 113.023201 353.0 124.730499 234.0 127.038597 586.0 139.001999 512.0 145.050201 287.0 157.012405 262.0 157.314102 247.0 254.4534 257.0 365.849213 247.0 423.116699 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344031 PEPMASS=294.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADONITOL (delta mass: 143.9288 Da; putative annotation: N/A; putative formula: HO5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB58_D_Flavobacterium_sp_URHB0058______Run187:scan:3996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344031 SCANS=22492 59.012501 116.0 62.974701 42.0 71.012398 231.0 71.040398 42.0 72.687798 49.0 79.840103 54.0 85.028099 56.0 89.0233 382.0 96.784103 55.0 100.748398 56.0 101.023201 353.0 113.023102 119.0 115.0392 462.0 115.125801 63.0 119.0336 85.0 133.049393 999.0 295.103485 673.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344032 PEPMASS=435.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 260.1983 Da; putative annotation: N/A; putative formula: C14H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:6400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344032 SCANS=22493 50.535 121.0 56.8722 111.0 57.0331 173.0 57.678501 114.0 59.012402 282.0 64.805199 115.0 71.012398 354.0 75.007301 387.0 79.833397 138.0 85.028 466.0 87.007401 296.0 99.007004 151.0 104.640503 124.0 112.016098 121.0 113.023003 450.0 155.189697 142.0 167.631393 145.0 219.806198 139.0 259.190399 350.0 373.372192 137.0 389.120697 212.0 392.166809 207.0 435.220886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344033 PEPMASS=361.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 139.0278 Da; putative annotation: N/A; putative formula: C6H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344033 SCANS=22494 51.848999 25.0 53.0033 38.0 58.030201 75.0 59.014 254.0 70.030098 148.0 71.013802 32.0 78.919403 39.0 85.029701 29.0 89.024902 36.0 94.030197 74.0 94.926598 30.0 96.009499 77.0 96.993599 170.0 98.024803 28.0 100.041 78.0 101.024902 29.0 110.025497 72.0 112.040802 566.0 114.020103 723.0 114.056702 142.0 126.056801 92.0 134.351593 28.0 138.020294 138.0 156.031006 743.0 156.067307 68.0 160.841507 31.0 180.089005 35.0 204.088898 199.0 222.099304 999.0 222.119797 28.0 287.06369 32.0 301.105713 100.0 319.117889 201.0 361.120789 283.0 361.168793 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344034 PEPMASS=753.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 604.2883 Da; putative annotation: N/A; putative formula: C30H32N14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344034 SCANS=22495 59.0131 447.0 71.013496 360.0 73.029099 108.0 83.050003 42.0 85.028801 51.0 89.024101 999.0 95.013496 13.0 99.008301 368.0 99.0812 84.0 101.0243 352.0 113.024498 182.0 119.034897 33.0 125.024101 18.0 131.035095 259.0 143.035004 35.0 144.992401 17.0 145.086807 214.0 149.0448 830.0 161.026306 12.0 161.046204 82.0 189.092194 51.0 191.055893 221.0 219.029007 14.0 221.066895 28.0 233.066696 108.0 251.078003 40.0 293.086304 112.0 295.133789 42.0 311.100098 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344035 PEPMASS=431.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 62.016 Da; putative annotation: N/A; putative formula: C5H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344035 SCANS=22496 57.033501 284.0 59.012901 828.0 71.012802 648.0 72.992104 893.0 73.028603 644.0 75.007698 393.0 81.0336 311.0 83.0494 262.0 85.028397 532.0 87.007698 945.0 87.044098 289.0 95.049301 344.0 96.959 999.0 97.028603 421.0 99.007896 322.0 101.023499 281.0 107.049599 304.0 109.028702 366.0 109.065201 388.0 111.007896 278.0 111.044502 350.0 113.023903 334.0 115.039001 331.0 121.064903 416.0 123.044296 423.0 125.023903 376.0 125.059898 489.0 127.039497 306.0 135.044296 368.0 135.080307 320.0 137.060196 506.0 139.039398 319.0 141.054993 267.0 147.080704 342.0 149.060593 363.0 149.096497 368.0 151.075897 356.0 167.035004 271.0 175.076004 403.0 177.091705 281.0 179.070206 273.0 219.101593 421.0 224.938095 321.0 263.093201 277.0 281.102295 269.0 325.091003 293.0 369.076599 328.0 387.128387 392.0 431.077515 574.0 431.126892 993.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344036 PEPMASS=343.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 150.0346 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_73_Top10_NEG:scan:4154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344036 SCANS=22497 59.013 130.0 59.013401 217.0 59.013802 145.0 71.0121 207.0 71.012703 501.0 71.013298 827.0 71.013802 999.0 71.014397 723.0 71.014999 391.0 72.992203 115.0 72.992798 142.0 72.993401 126.0 85.028 143.0 85.028702 272.0 85.029404 376.0 85.030197 302.0 85.030899 173.0 89.022697 202.0 89.023499 398.0 89.0243 595.0 89.025101 548.0 89.025902 334.0 89.026703 137.0 101.023102 192.0 101.024002 292.0 101.025002 274.0 101.026001 163.0 108.020302 236.0 108.0214 372.0 108.022499 400.0 108.023499 263.0 108.024597 125.0 113.022301 286.0 113.023499 510.0 113.024597 681.0 113.025803 533.0 113.026901 305.0 119.033699 112.0 119.035004 134.0 152.008499 319.0 152.010193 544.0 152.011993 679.0 152.013794 506.0 152.015594 284.0 167.031204 293.0 167.033203 516.0 167.035202 693.0 167.037292 558.0 167.039307 329.0 167.041397 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344037 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 158.0217 Da; putative annotation: D-(-)-Isoascorbic acid; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344037 SCANS=22498 56.258598 112.0 58.3326 111.0 59.0131 292.0 66.533997 135.0 66.704201 116.0 70.511803 124.0 71.013298 310.0 71.420403 108.0 73.028801 204.0 81.951599 112.0 85.029198 333.0 87.008301 999.0 89.024101 149.0 97.029297 327.0 99.986702 127.0 100.111504 120.0 103.0401 162.0 104.026398 133.0 107.404404 159.0 115.003601 162.0 119.149902 139.0 128.0354 145.0 131.381699 118.0 133.001602 130.0 134.5215 129.0 144.458099 120.0 146.635193 124.0 147.532501 144.0 155.731796 126.0 171.0298 203.0 174.956604 128.0 175.024704 253.0 217.035095 130.0 268.655914 129.0 321.083191 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344038 PEPMASS=543.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 454.1839 Da; putative annotation: 4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C22H30O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344038 SCANS=22499 51.740799 83.0 55.058399 67.0 59.0098 94.0 59.012501 999.0 61.895199 63.0 69.321198 455.0 71.012497 797.0 71.789803 63.0 72.030502 64.0 73.028 101.0 75.893799 72.0 83.012199 72.0 85.027901 228.0 85.032898 76.0 85.846298 72.0 89.023102 354.0 89.261002 68.0 95.012604 112.0 96.780197 184.0 101.023003 200.0 101.370598 77.0 109.064499 67.0 113.022797 188.0 119.0336 110.0 121.064003 165.0 123.043297 98.0 123.058899 72.0 136.6371 81.0 139.074799 131.0 143.869797 84.0 151.038605 86.0 151.074799 164.0 165.054092 138.0 176.390503 72.0 183.064697 172.0 300.810486 77.0 313.129089 173.0 331.139313 183.0 333.134003 74.0 340.961304 80.0 345.120789 232.0 357.119385 680.0 363.129791 106.0 375.129486 249.0 377.144501 204.0 389.143402 137.0 513.19812 241.0 525.196594 308.0 543.207886 914.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344039 PEPMASS=307.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 158.0438 Da; putative annotation: N/A; putative formula: C4H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344039 SCANS=22500 59.014198 969.0 68.994797 191.0 71.013496 999.0 79.957802 451.0 80.965202 268.0 85.006699 42.0 85.029198 212.0 87.008499 171.0 89.024002 455.0 99.046204 91.0 101.022797 254.0 112.983597 195.0 113.005997 98.0 113.030602 634.0 115.021103 886.0 125.024597 154.0 129.059494 209.0 131.074295 184.0 137.0215 161.0 139.043304 216.0 143.040604 110.0 145.033401 166.0 149.054901 504.0 153.068893 284.0 155.036697 286.0 155.078705 229.0 156.984604 57.0 156.998703 172.0 157.030502 230.0 157.039993 173.0 157.091003 230.0 175.042099 425.0 181.098694 124.0 183.069504 248.0 187.039703 502.0 233.105606 841.0 236.031998 141.0 247.030899 72.0 247.046997 144.0 247.062897 433.0 307.042694 643.0 307.059998 322.0 307.081085 724.0 307.134399 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344040 PEPMASS=551.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 358.0057 Da; putative annotation: N/A; putative formula: C20H10N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:9448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344040 SCANS=22501 52.054901 146.0 53.166698 161.0 57.053902 167.0 59.0131 511.0 59.3382 178.0 63.423801 172.0 65.897102 161.0 66.685303 168.0 71.0131 567.0 80.1064 206.0 85.028999 347.0 89.023903 323.0 93.478798 188.0 99.640701 193.0 101.024002 198.0 112.985397 208.0 113.0243 979.0 116.151398 183.0 119.9972 206.0 121.618103 184.0 130.468094 198.0 150.423599 184.0 161.061295 179.0 169.014297 999.0 175.024597 209.0 215.071396 642.0 284.032715 654.0 285.039703 690.0 298.227112 195.0 307.022186 429.0 340.993713 231.0 386.952911 190.0 473.788513 191.0 504.781586 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344041 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 272.1417 Da; putative annotation: N/A; putative formula: C10H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344041 SCANS=22502 57.0336 419.0 59.012901 610.0 71.012901 205.0 72.992104 450.0 73.028397 827.0 75.008102 218.0 83.012901 196.0 85.028801 289.0 87.008102 389.0 87.044296 194.0 95.0495 315.0 97.028702 393.0 99.0075 325.0 99.044197 283.0 101.023804 321.0 109.028801 250.0 111.043999 296.0 113.023399 306.0 113.060204 240.0 125.023804 312.0 125.060501 197.0 127.039803 246.0 135.080597 200.0 137.059998 292.0 139.0392 246.0 147.081299 195.0 151.075897 272.0 153.054504 214.0 175.076401 196.0 189.090607 230.0 203.108597 240.0 213.128799 214.0 215.108307 262.0 217.087708 222.0 218.815903 612.0 218.842697 695.0 227.108002 229.0 241.123596 239.0 243.1026 233.0 257.119293 226.0 257.153687 251.0 269.11969 255.0 271.134705 221.0 285.115997 220.0 303.128693 231.0 303.162811 260.0 313.144897 260.0 345.132385 233.0 419.171509 294.0 465.172089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344042 PEPMASS=176.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 24.9954 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344042 SCANS=22503 59.013 349.0 59.013199 664.0 59.013401 975.0 59.013599 893.0 59.013802 542.0 71.013496 380.0 71.013702 380.0 72.0448 476.0 72.045097 797.0 72.045303 999.0 72.045601 759.0 72.045898 434.0 72.992599 275.0 72.992897 366.0 72.993202 290.0 73.028999 321.0 73.029297 443.0 73.029602 366.0 84.045197 328.0 84.045601 364.0 85.029297 346.0 85.029602 375.0 86.023903 301.0 86.0243 572.0 86.024696 831.0 86.025101 740.0 86.025398 451.0 96.0448 442.0 96.045197 702.0 96.0457 764.0 96.046097 517.0 96.0466 263.0 98.024803 299.0 116.034698 309.0 116.035301 414.0 116.035896 325.0 130.050797 392.0 130.051498 352.0 133.051193 441.0 133.051895 595.0 133.052704 478.0 133.053406 282.0 158.045197 380.0 158.046204 479.0 158.047104 359.0 176.054703 396.0 176.055801 677.0 176.0569 886.0 176.057999 713.0 176.059097 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344043 PEPMASS=683.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 342.036 Da; putative annotation: N/A; putative formula: C11H19O6PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:6081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344043 SCANS=22504 71.0131 54.0 89.023201 54.0 97.028198 54.0 101.023598 109.0 116.969002 54.0 119.031403 54.0 141.0159 27.0 143.035797 54.0 161.044693 999.0 179.053299 225.0 220.985397 82.0 250.992203 27.0 259.026398 327.0 263.070404 136.0 281.006714 179.0 300.045502 82.0 304.992889 27.0 309.009003 27.0 322.953003 27.0 339.150696 27.0 339.969086 27.0 341.021912 921.0 371.04129 54.0 379.059204 27.0 382.858307 54.0 383.039795 109.0 385.014496 54.0 394.994598 27.0 400.91571 27.0 401.050812 54.0 407.036804 27.0 412.875702 27.0 425.034698 54.0 442.975189 82.0 461.063202 54.0 474.957092 27.0 481.068604 27.0 484.892212 27.0 488.970215 27.0 496.97699 27.0 503.083008 342.0 512.253174 27.0 520.902893 27.0 527.008606 54.0 540.927124 27.0 545.09613 82.0 563.085083 82.0 593.108582 27.0 622.964478 27.0 623.111816 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344044 PEPMASS=357.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 194.0957 Da; putative annotation: N/A; putative formula: C12H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC134:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344044 SCANS=22505 51.779598 41.0 51.816101 37.0 59.012299 334.0 63.003601 48.0 68.9944 107.0 69.807297 51.0 71.012604 77.0 81.163002 57.0 85.028 194.0 88.0653 50.0 91.9077 65.0 99.007004 56.0 99.9245 59.0 100.870399 52.0 101.023003 334.0 112.984299 541.0 121.028198 344.0 127.701401 59.0 134.893997 82.0 150.979797 87.0 160.841003 371.0 162.838303 76.0 163.060394 569.0 169.125793 50.0 198.649994 48.0 297.134491 999.0 298.138489 73.0 329.2323 202.0 352.687714 59.0 357.062714 94.0 357.229401 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344045 PEPMASS=408.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 256.204 Da; putative annotation: N/A; putative formula: C15H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:15M.N4:scan:7721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344045 SCANS=22506 134.060898 999.0 134.064499 293.0 152.071594 270.0 178.048904 276.0 178.052994 229.0 390.263092 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344046 PEPMASS=274.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CY:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344046 SCANS=22507 53.750198 12.0 64.000603 12.0 72.770103 12.0 107.256302 10.0 108.698601 12.0 116.240196 11.0 135.142593 12.0 189.000702 21.0 199.009705 15.0 200.016907 224.0 203.016296 36.0 215.004105 999.0 220.417404 48.0 228.011703 31.0 229.019806 76.0 230.027603 762.0 256.006989 558.0 258.975494 83.0 274.017487 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344047 PEPMASS=1113.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 920.5526 Da; putative annotation: N/A; putative formula: C60H76N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344047 SCANS=22508 79.486298 30.0 85.029701 213.0 87.008698 63.0 89.024399 57.0 92.172302 34.0 95.013901 53.0 99.009003 87.0 99.392998 35.0 101.024399 40.0 103.003799 100.0 113.024597 753.0 114.027901 65.0 114.861603 35.0 129.019699 41.0 131.035095 67.0 141.099396 32.0 157.014099 47.0 175.025299 216.0 177.6418 31.0 184.964203 37.0 193.035797 564.0 194.039795 52.0 214.872299 41.0 221.189896 53.0 280.6651 32.0 289.056396 62.0 304.130798 38.0 351.0578 999.0 352.061096 280.0 374.826904 34.0 442.942596 37.0 556.289673 37.0 557.289917 39.0 694.186218 40.0 801.372681 34.0 823.41748 557.0 824.419922 855.0 825.422485 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344048 PEPMASS=134.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048157TP48_2Philic_P3b2_01_14244:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344048 SCANS=22509 23.925301 56.0 25.083 156.0 30.0965 50.0 30.1329 50.0 30.2267 50.0 30.459101 50.0 31.408501 50.0 31.790501 50.0 32.025299 50.0 32.419201 50.0 33.486099 50.0 34.001202 50.0 34.056499 50.0 34.6782 50.0 35.345901 50.0 35.668999 50.0 36.212799 50.0 36.439602 50.0 37.224201 50.0 38.354099 56.0 38.952499 50.0 39.034401 50.0 39.118401 50.0 39.2738 56.0 39.4076 50.0 40.1632 50.0 40.457298 50.0 40.718102 50.0 41.100201 50.0 41.9991 982.0 42.027401 50.0 42.374401 50.0 42.811298 84.0 42.995098 446.0 43.664001 56.0 45.3904 50.0 45.557701 50.0 46.5714 50.0 47.577099 50.0 49.3069 50.0 64.571098 56.0 65.014999 999.0 65.302101 123.0 79.961403 324.0 90.009201 932.0 90.567299 67.0 92.025398 603.0 93.022102 223.0 101.053497 89.0 117.918999 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344049 PEPMASS=925.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 666.4845 Da; putative annotation: N/A; putative formula: C39H58N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344049 SCANS=22510 65.306602 22.0 78.957497 865.0 80.341698 23.0 85.695999 19.0 86.791298 21.0 91.925201 21.0 95.283302 34.0 96.968002 143.0 97.825302 24.0 112.9842 50.0 116.591599 25.0 152.994705 356.0 203.162796 26.0 223.000702 179.0 241.011398 673.0 242.012299 24.0 255.232895 999.0 256.237213 140.0 259.0224 51.0 259.244385 44.0 297.036591 48.0 303.233093 526.0 304.237488 110.0 315.052887 29.0 391.225891 163.0 392.227692 32.0 553.28009 148.0 571.287476 33.0 601.278076 27.0 629.79541 30.0 857.519226 852.0 858.522217 377.0 925.509583 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344050 PEPMASS=418.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE20 (delta mass: 109.9987 Da; putative annotation: N/A; putative formula: CH-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m20:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344050 SCANS=22511 69.493301 421.0 69.497398 130.0 78.954903 210.0 79.953102 202.0 80.961403 86.0 85.026199 52.0 87.005898 641.0 89.021599 68.0 90.913002 48.0 92.423203 49.0 96.958702 59.0 98.060204 962.0 102.449402 42.0 109.623901 52.0 110.0439 44.0 112.984703 77.0 124.006401 63.0 124.553596 40.0 126.055298 42.0 128.034103 206.0 144.943893 71.0 155.2556 45.0 170.044998 999.0 192.026901 93.0 290.088593 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344051 PEPMASS=513.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 320.2351 Da; putative annotation: N/A; putative formula: C20H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344051 SCANS=22512 50.322601 152.0 51.115299 128.0 56.9687 138.0 57.9939 148.0 59.012501 287.0 61.369999 141.0 68.713699 159.0 71.012604 155.0 72.991501 235.0 75.007103 266.0 82.884102 178.0 85.028099 438.0 102.252602 187.0 113.023102 379.0 129.263504 165.0 141.520294 163.0 171.028595 166.0 337.237213 557.0 497.049988 186.0 513.26593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344052 PEPMASS=327.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 118.082 Da; putative annotation: N/A; putative formula: C3H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S3_W1:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344052 SCANS=22513 59.014099 919.0 61.990398 19.0 71.012901 715.0 73.030602 186.0 80.966698 65.0 85.030502 257.0 87.009102 23.0 89.023804 999.0 91.055298 949.0 92.054001 209.0 101.0252 232.0 103.038803 74.0 115.042603 130.0 116.034103 209.0 117.037697 144.0 118.040802 105.0 119.036003 79.0 119.043098 132.0 121.030899 107.0 127.045303 82.0 129.016296 55.0 129.056702 165.0 135.048599 113.0 136.044601 113.0 145.0495 102.0 162.067993 46.0 163.006195 310.0 163.041 588.0 163.064102 356.0 164.032806 62.0 165.021698 31.0 171.105698 95.0 179.067703 97.0 191.061096 235.0 191.077194 101.0 237.093307 149.0 327.042511 329.0 327.114807 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344053 PEPMASS=1026.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 877.5706 Da; putative annotation: N/A; putative formula: C52H79NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:6155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344053 SCANS=22514 71.012199 443.0 73.832397 195.0 85.028099 278.0 89.023003 999.0 101.023003 932.0 101.084999 190.0 111.862297 199.0 113.0233 849.0 119.033897 277.0 131.033798 256.0 148.991104 182.0 170.878006 199.0 191.056 271.0 229.515793 183.0 251.201294 331.0 254.634003 182.0 268.225006 215.0 300.55069 216.0 304.756592 171.0 394.772614 196.0 402.133301 215.0 426.316986 218.0 488.116486 204.0 523.670593 228.0 538.168274 239.0 561.536316 244.0 571.03772 207.0 727.406921 227.0 813.628601 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344054 PEPMASS=1501.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1322.1358 Da; putative annotation: N/A; putative formula: C60H139N25O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SPC-WM_n:scan:5161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344054 SCANS=22515 89.023598 902.0 90.778503 124.0 101.023499 999.0 104.425598 113.0 113.023399 516.0 119.034599 251.0 121.608398 119.0 143.033997 181.0 161.044907 202.0 214.979004 321.0 221.313599 103.0 281.249695 660.0 338.491699 121.0 399.374207 138.0 564.536072 243.0 565.539612 189.0 705.632996 128.0 726.594116 251.0 727.589478 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344055 PEPMASS=301.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 115.0631 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344055 SCANS=22516 78.917297 39.0 79.955803 16.0 114.054497 211.0 116.049103 999.0 128.070801 10.0 130.085907 60.0 132.043701 18.0 140.069901 16.0 144.0439 14.0 146.059296 12.0 157.075806 14.0 174.054901 15.0 176.996094 12.0 182.047607 27.0 196.063293 18.0 214.073502 15.0 216.988998 20.0 229.134399 67.0 229.154495 16.0 232.900604 192.0 232.922607 14.0 232.983398 17.0 239.118896 116.0 240.990601 11.0 257.129211 636.0 280.982697 18.0 283.228699 27.0 300.989014 38.0 301.118408 57.0 301.204407 18.0 301.237793 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344056 PEPMASS=227.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 17.9201 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060067:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344056 SCANS=22517 58.425201 19.0 58.430401 27.0 58.4347 36.0 58.436298 34.0 58.439201 54.0 58.442001 24.0 58.451 19.0 58.4533 20.0 79.957397 81.0 80.965103 70.0 85.142197 19.0 89.979103 19.0 92.5653 20.0 98.155602 17.0 99.055397 19.0 104.6036 19.0 105.532898 20.0 106.3908 22.0 107.105698 17.0 113.035797 19.0 124.709297 25.0 131.324905 18.0 131.473495 42.0 131.479202 65.0 131.485794 76.0 131.491699 62.0 131.497192 41.0 131.505096 21.0 131.509201 25.0 133.561996 21.0 136.903397 19.0 146.024506 189.0 148.040207 582.0 149.043198 35.0 152.8927 19.0 156.4935 18.0 159.246002 19.0 164.035202 40.0 164.455505 18.0 166.087402 39.0 176.782196 19.0 183.113693 136.0 185.216599 19.0 198.748901 18.0 198.783203 19.0 199.7323 22.0 208.397797 19.0 210.076797 999.0 211.080002 110.0 227.877899 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344057 PEPMASS=268.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_15b_NEG:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344057 SCANS=22518 78.957802 26.0 79.956299 51.0 80.916 11.0 80.964203 26.0 96.959099 10.0 130.065094 49.0 146.060394 92.0 160.075806 12.0 188.071106 999.0 221.442993 11.0 268.028687 498.0 268.082214 25.0 268.162598 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344058 PEPMASS=1021.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 828.3555 Da; putative annotation: N/A; putative formula: C40H48N10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:blank-final:scan:6962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344058 SCANS=22519 71.012398 197.0 72.991501 390.0 75.007301 139.0 85.027802 340.0 92.107201 188.0 92.112099 207.0 113.023201 999.0 133.013306 183.0 154.995102 398.0 175.024307 186.0 193.034393 271.0 255.018906 171.0 439.318695 218.0 476.106903 139.0 861.386475 425.0 917.364929 217.0 919.388672 190.0 965.282898 304.0 977.397583 391.0 1021.395874 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344059 PEPMASS=417.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 60.1529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_OHSU067_L_017_NEG_15Mar17_Lola-WCSH7906:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344059 SCANS=22520 95.1539 54.0 110.116997 50.0 115.142197 31.0 129.018494 48.0 133.017105 79.0 143.157104 43.0 151.270401 40.0 165.185104 24.0 170.162003 40.0 171.005997 119.0 185.174103 29.0 186.255798 50.0 192.251404 40.0 199.137802 63.0 211.189499 28.0 229.071396 38.0 247.060898 41.0 263.170807 37.0 268.428009 40.0 271.266693 83.0 283.360413 42.0 297.100494 45.0 299.427795 28.0 301.118988 34.0 311.263885 73.0 316.99881 61.0 318.603088 598.0 319.370789 74.0 320.10141 32.0 327.393799 31.0 328.947388 52.0 331.8461 23.0 335.04071 310.0 335.787506 96.0 339.135193 56.0 341.172485 75.0 349.255005 60.0 355.295685 32.0 356.154999 59.0 357.1698 999.0 359.073608 29.0 371.298492 75.0 373.298889 222.0 381.01059 43.0 383.148804 163.0 385.227692 113.0 388.405396 38.0 399.132202 256.0 400.337494 70.0 416.474487 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344060 PEPMASS=1152.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 973.7079 Da; putative annotation: N/A; putative formula: C53H99NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC28_MSMS_950_2000:scan:3545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344060 SCANS=22521 89.024002 197.0 101.024399 283.0 112.986099 48.0 113.024696 67.0 119.035103 61.0 140.044907 38.0 142.725098 38.0 143.035004 165.0 143.607803 44.0 155.035202 37.0 161.046005 265.0 162.0737 40.0 169.880997 40.0 179.056 269.0 193.874496 42.0 201.277496 38.0 221.066895 228.0 224.836899 47.0 242.519302 40.0 260.12439 42.0 263.076508 59.0 475.559113 41.0 497.287292 43.0 511.361786 47.0 620.591919 71.0 782.652405 79.0 1106.539185 64.0 1106.755859 999.0 1107.765747 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344061 PEPMASS=269.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 87.1665 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta16_0HRS_B_LIPID_116_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344061 SCANS=22522 99.133102 264.0 134.096802 184.0 158.338593 351.0 171.1521 221.0 182.089905 489.0 209.269608 144.0 211.195694 94.0 225.282501 263.0 227.0354 348.0 251.259506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344062 PEPMASS=685.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 508.3043 Da; putative annotation: N/A; putative formula: C28H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344062 SCANS=22523 57.033699 126.0 59.012798 248.0 68.994598 493.0 69.033501 145.0 71.012703 246.0 72.992104 253.0 73.028603 195.0 75.007797 105.0 83.049202 203.0 85.028397 424.0 87.007698 258.0 87.044197 143.0 95.012604 121.0 96.958603 127.0 97.027901 126.0 97.064201 94.0 99.0075 537.0 99.044098 213.0 99.768204 98.0 101.023201 105.0 107.048698 119.0 109.028397 113.0 111.044098 115.0 112.984703 999.0 113.023399 228.0 119.049202 147.0 123.044998 136.0 123.081497 125.0 125.060501 129.0 131.376907 101.0 141.018402 521.0 141.857407 91.0 149.022202 124.0 149.058594 98.0 151.038193 117.0 159.0298 132.0 161.590698 110.0 163.039307 229.0 176.567596 100.0 179.070801 122.0 191.070801 110.0 197.8134 100.0 219.140396 104.0 220.751907 281.0 220.7733 112.0 275.127014 94.0 289.145905 176.0 507.296112 232.0 543.580078 108.0 559.048706 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344063 PEPMASS=238.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 65.9921 Da; putative annotation: N/A; putative formula: C4H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A8_Peach_Peach1:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344063 SCANS=22524 62.9884 13.0 65.997803 12.0 91.018799 388.0 113.021301 20.0 119.014 12.0 128.050995 34.0 144.044998 421.0 145.029007 279.0 154.030106 19.0 155.037796 12.0 157.010193 25.0 172.041595 999.0 238.031906 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344064 PEPMASS=328.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 118.04 Da; putative annotation: N/A; putative formula: C2H7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_mock_1d_3_Lipid_041_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344064 SCANS=22525 98.828903 54.0 99.008698 127.0 106.648102 54.0 106.660004 63.0 117.247398 54.0 125.235802 60.0 131.035202 168.0 134.047394 999.0 135.050507 331.0 137.271103 65.0 141.017593 123.0 147.215805 55.0 147.887604 58.0 156.041107 66.0 193.429794 52.0 203.242599 53.0 223.745407 55.0 232.703796 54.0 253.273193 61.0 268.097412 146.0 275.319092 72.0 280.0401 60.0 327.207001 62.0 327.257812 130.0 328.08371 254.0 328.133087 107.0 328.154785 96.0 328.248505 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344065 PEPMASS=1025.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.4488 Da; putative annotation: N/A; putative formula: C55H52N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344065 SCANS=22526 70.711098 152.0 71.012299 731.0 72.991699 431.0 75.007202 352.0 82.948402 183.0 82.952599 999.0 84.617302 146.0 85.028198 977.0 89.023102 588.0 89.921501 192.0 95.012398 275.0 97.028198 182.0 99.007301 384.0 101.022903 831.0 111.271698 148.0 113.022797 804.0 131.033203 174.0 153.017105 199.0 154.994705 248.0 161.044296 320.0 221.065598 256.0 302.352509 184.0 350.893188 198.0 527.754822 169.0 546.72937 165.0 745.103088 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344066 PEPMASS=450.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 256.2034 Da; putative annotation: N/A; putative formula: C15H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344066 SCANS=22527 51.535702 21.0 51.592999 19.0 52.9744 17.0 53.731201 17.0 57.853298 22.0 59.013302 327.0 60.028702 24.0 71.013397 219.0 71.232498 24.0 73.029099 43.0 85.029297 117.0 89.0243 119.0 101.0242 35.0 130.540497 22.0 140.071793 66.0 170.361298 26.0 194.103607 223.0 227.201797 481.0 240.2332 485.0 282.245209 56.0 326.270599 62.0 350.276611 27.0 359.816315 33.0 386.289703 50.0 404.301605 999.0 436.781799 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344067 PEPMASS=407.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 204.075 Da; putative annotation: N/A; putative formula: C9H19O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344067 SCANS=22528 74.0214 53.0 74.022003 89.0 74.022697 168.0 74.0233 409.0 74.023903 721.0 74.024498 999.0 74.025101 851.0 74.025703 499.0 74.026299 158.0 82.028198 79.0 82.0289 154.0 82.029602 235.0 82.030296 232.0 82.030998 141.0 82.0317 56.0 84.0439 59.0 84.044601 96.0 84.045403 102.0 84.046097 63.0 85.039597 107.0 85.040398 168.0 85.0411 177.0 85.041801 114.0 128.030594 95.0 128.031998 288.0 128.033401 577.0 128.034698 883.0 128.036102 870.0 128.037506 548.0 128.038895 248.0 141.062698 97.0 141.064301 233.0 141.065903 384.0 141.067505 446.0 141.069107 314.0 141.070694 168.0 185.048401 69.0 185.050797 241.0 185.053207 521.0 185.055496 824.0 185.057907 860.0 185.060303 564.0 185.062698 277.0 185.065094 71.0 203.061905 151.0 203.064697 270.0 203.067398 365.0 203.070206 295.0 203.072906 173.0 203.075699 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344068 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 142.0786 Da; putative annotation: N/A; putative formula: C11H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344068 SCANS=22529 57.033699 338.0 59.012901 689.0 69.033699 205.0 71.012901 253.0 71.0495 193.0 72.992104 681.0 73.028603 592.0 75.007797 196.0 79.956398 356.0 80.964203 490.0 83.049301 281.0 85.028503 379.0 87.007698 495.0 95.049301 293.0 96.959099 234.0 97.028397 255.0 97.064903 261.0 99.0075 363.0 99.044098 265.0 101.023598 244.0 107.0495 252.0 109.028603 224.0 109.064697 265.0 111.008003 285.0 111.044197 382.0 113.023697 298.0 121.065201 256.0 123.044601 352.0 125.023804 319.0 125.059898 239.0 127.0392 216.0 135.080795 248.0 137.059998 277.0 139.039597 282.0 139.075394 200.0 147.080994 271.0 149.060501 249.0 151.039597 194.0 151.075806 243.0 159.0811 202.0 163.075806 315.0 185.097107 196.0 187.076202 214.0 189.092606 198.0 203.108002 193.0 218.445801 217.0 218.4729 363.0 423.169891 200.0 467.160004 577.0 511.158508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344069 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:1951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344069 SCANS=22530 57.034302 999.0 57.037601 55.0 59.0135 742.0 69.034203 80.0 71.013496 103.0 71.049896 62.0 72.992798 122.0 73.029297 58.0 79.055 40.0 79.957397 33.0 80.965103 40.0 81.034203 39.0 82.029701 29.0 83.013802 32.0 83.049896 265.0 85.029198 603.0 85.065903 50.0 87.008499 596.0 87.044899 235.0 95.050003 138.0 97.029297 54.0 97.065598 176.0 99.044899 646.0 101.024002 116.0 109.065598 129.0 111.0448 927.0 111.0811 171.0 113.024101 111.0 113.060402 110.0 123.081299 38.0 125.097298 49.0 127.039703 201.0 127.076698 48.0 129.055603 91.0 135.081299 95.0 137.060501 91.0 139.076401 51.0 145.051605 43.0 151.076294 65.0 153.091904 203.0 155.071198 91.0 157.050598 143.0 169.086594 86.0 171.066299 51.0 173.045502 41.0 197.081894 106.0 199.061707 32.0 215.092606 364.0 241.072403 63.0 259.083099 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344070 PEPMASS=276.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 97.0526 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344070 SCANS=22531 51.262798 159.0 59.012798 293.0 68.7705 149.0 71.012802 254.0 72.992104 324.0 88.636703 150.0 89.023201 273.0 99.976501 141.0 101.023697 263.0 105.018204 310.0 107.975502 135.0 114.055298 543.0 128.0345 213.0 130.086502 999.0 134.066696 207.0 156.064697 205.0 174.629196 134.0 218.066696 230.0 276.076691 221.0 276.107086 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344071 PEPMASS=565.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.1933 Da; putative annotation: N/A; putative formula: C24H26N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:10714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344071 SCANS=22532 53.2029 113.0 56.801899 120.0 59.013199 572.0 71.013496 968.0 79.9216 125.0 87.422096 127.0 87.567398 132.0 89.024101 447.0 101.024498 389.0 107.431801 163.0 109.887299 136.0 113.024597 326.0 119.035103 222.0 121.029198 141.0 128.691193 126.0 131.035004 300.0 139.002701 147.0 153.917603 138.0 159.066299 161.0 161.045395 293.0 167.462402 136.0 169.014099 289.0 180.042801 400.0 189.091904 200.0 195.065994 837.0 210.054703 156.0 211.133896 177.0 225.076904 393.0 256.54129 157.0 257.130707 149.0 267.611115 154.0 271.024902 318.0 285.025604 151.0 299.014709 185.0 300.027588 999.0 335.346893 168.0 335.833191 161.0 339.124512 309.0 341.138489 176.0 355.1763 621.0 412.468994 186.0 424.204987 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344072 PEPMASS=371.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 203.1129 Da; putative annotation: N/A; putative formula: C5H13N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344072 SCANS=22533 91.055199 514.0 107.037498 29.0 116.016602 76.0 122.060402 313.0 130.087204 129.0 130.103195 129.0 135.046707 165.0 142.090698 68.0 150.054901 834.0 157.099899 178.0 166.051498 347.0 168.065994 999.0 170.101807 37.0 195.104904 158.0 208.064697 143.0 222.128998 127.0 249.137604 90.0 327.212585 257.0 371.242615 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344073 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 124.0162 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344073 SCANS=22534 55.018002 40.0 57.0336 75.0 59.012798 63.0 61.983601 23.0 61.984699 13.0 61.987301 680.0 69.033699 22.0 71.0093 13.0 71.012802 999.0 72.465103 17.0 73.028503 238.0 83.012901 103.0 85.028503 522.0 86.814697 16.0 88.039299 78.0 89.023399 78.0 95.012703 21.0 99.007797 125.0 101.0233 142.0 101.719002 18.0 112.864601 16.0 113.0233 110.0 115.002701 79.0 128.034698 20.0 131.034103 262.0 135.030304 24.0 149.045502 27.0 157.097397 218.0 158.081894 40.0 201.123703 108.0 209.0923 21.0 229.119293 72.0 234.018295 20.0 255.099792 20.0 255.134201 20.0 273.061707 168.0 273.106995 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344074 PEPMASS=553.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 212.0848 Da; putative annotation: N/A; putative formula: C7H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_1:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344074 SCANS=22535 57.033298 291.0 59.012798 392.0 71.012703 233.0 72.991997 470.0 73.028503 999.0 75.007599 350.0 78.958 293.0 79.9562 427.0 80.963997 551.0 81.033203 223.0 83.012901 255.0 85.028503 329.0 87.007896 349.0 95.049301 341.0 97.028397 330.0 99.007599 364.0 99.044197 275.0 100.932701 185.0 101.023499 309.0 107.049202 239.0 109.065002 266.0 111.007698 248.0 111.043999 264.0 113.023598 280.0 115.919296 360.0 116.927299 494.0 121.064903 277.0 123.044197 310.0 125.023102 285.0 125.059303 221.0 129.0186 264.0 135.044098 239.0 137.060104 253.0 139.039398 345.0 149.059799 266.0 151.038895 205.0 151.075302 229.0 153.055298 276.0 160.841095 428.0 161.059906 189.0 162.838303 193.0 165.054794 249.0 179.070404 205.0 201.091904 191.0 220.750397 851.0 229.086304 220.0 243.102097 273.0 329.141205 193.0 509.208313 227.0 553.204712 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344075 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344075 SCANS=22536 71.4049 26.0 97.030602 55.0 102.214897 25.0 104.051697 373.0 118.068199 29.0 120.5867 25.0 130.066605 999.0 132.045807 378.0 146.061005 572.0 160.039703 45.0 174.054199 829.0 179.4758 27.0 184.899597 27.0 186.055496 35.0 204.065506 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344076 PEPMASS=367.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 204.1515 Da; putative annotation: N/A; putative formula: C14H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_02_serum_01_1772:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344076 SCANS=22537 57.0345 22.0 58.005798 12.0 59.013699 303.0 65.039597 10.0 69.0345 34.0 71.013702 240.0 71.050102 26.0 73.029404 261.0 81.0345 32.0 83.050102 140.0 85.029404 31.0 93.0345 19.0 95.050102 45.0 97.029404 12.0 99.044998 127.0 101.0606 31.0 106.042397 13.0 109.065804 25.0 111.044998 59.0 111.081497 14.0 113.060799 14.0 115.039902 411.0 123.045097 22.0 125.097099 13.0 127.040001 33.0 127.076302 41.0 129.055603 14.0 134.073593 19.0 135.081406 15.0 139.076401 11.0 139.112793 27.0 141.055801 13.0 145.050598 999.0 149.097 13.0 155.071304 17.0 157.087006 16.0 173.468796 15.0 179.071396 14.0 179.144196 18.0 187.149094 10.0 202.078796 16.0 205.159698 143.0 223.170303 10.0 351.21759 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344077 PEPMASS=521.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 356.1366 Da; putative annotation: N/A; putative formula: C21H25OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344077 SCANS=22538 53.8587 49.0 57.2159 49.0 59.013901 424.0 67.2435 51.0 68.995697 59.0 71.014 306.0 71.016998 58.0 73.029503 104.0 85.029503 160.0 89.024399 139.0 91.458603 165.0 101.024399 96.0 109.029503 93.0 113.0242 79.0 117.034798 77.0 118.066002 64.0 122.061302 89.0 132.0457 120.0 139.235199 68.0 144.045898 133.0 146.061295 145.0 160.041 98.0 172.041107 113.0 173.048599 80.0 174.056 83.0 190.050995 89.0 225.066299 138.0 238.111404 94.0 253.062897 96.0 253.134399 125.0 262.072388 143.0 267.077515 80.0 267.115112 78.0 281.094208 124.0 297.125885 170.0 325.120514 125.0 345.11441 80.0 355.130402 769.0 359.150299 522.0 367.130005 179.0 399.119598 677.0 401.135498 155.0 413.136993 108.0 431.146606 999.0 443.148193 104.0 500.077606 83.0 521.205627 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344078 PEPMASS=1053.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 550.1741 Da; putative annotation: N/A; putative formula: C25H34N4O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344078 SCANS=22539 101.023399 54.0 106.609802 28.0 113.023903 48.0 125.999496 30.0 127.182297 34.0 129.126495 28.0 161.044693 75.0 173.543396 594.0 179.054794 126.0 221.065704 133.0 265.197601 42.0 297.852814 47.0 492.614014 51.0 503.082214 88.0 503.160797 999.0 504.163788 69.0 549.162781 54.0 665.21167 214.0 914.968018 46.0 1007.319702 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344079 PEPMASS=307.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 116.9961 Da; putative annotation: N/A; putative formula: C5H-1N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_K:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344079 SCANS=22540 56.518002 13.0 59.999199 15.0 73.184502 15.0 74.072403 14.0 87.008202 35.0 91.754097 17.0 96.9599 108.0 102.956596 427.0 112.985802 36.0 115.325996 17.0 115.379997 17.0 115.988602 25.0 118.066498 20.0 128.050705 102.0 131.037506 33.0 144.045395 225.0 146.061005 470.0 147.064301 18.0 152.996002 18.0 172.040695 79.0 174.956497 30.0 182.987503 24.0 190.050995 999.0 191.055206 64.0 208.697601 17.0 214.927307 117.0 220.935898 19.0 226.134399 16.0 231.578598 18.0 232.938797 23.0 248.011597 34.0 249.087708 206.0 252.175507 21.0 260.932007 29.0 278.9422 34.0 307.048187 27.0 307.122498 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344080 PEPMASS=325.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 132.1407 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project08_P1_A_f335797d-1e69-4f7c-be3c-f83755c97870_L_003_NEG_12Dec17_Brandi-WCSH5813:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344080 SCANS=22541 166.859299 65.0 193.053207 305.0 243.065598 385.0 265.005402 177.0 281.167694 999.0 307.159698 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344081 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 278.1365 Da; putative annotation: N/A; putative formula: C12H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344081 SCANS=22542 52.352299 16.0 52.3545 61.0 53.587399 18.0 54.606899 13.0 57.034302 18.0 59.013401 47.0 67.804802 16.0 71.013603 77.0 72.993103 31.0 75.008598 179.0 80.382103 18.0 85.029404 149.0 86.361099 18.0 87.008202 26.0 88.267403 18.0 92.065399 31.0 95.013496 40.0 99.008698 49.0 101.0242 56.0 105.055496 27.0 113.0243 417.0 115.003304 23.0 117.018997 36.0 129.0186 25.0 157.014008 49.0 175.024506 177.0 183.159393 19.0 193.437195 19.0 199.603104 22.0 216.153793 19.0 295.088196 26.0 295.139801 915.0 337.152191 64.0 377.653809 21.0 409.17099 107.0 413.166199 53.0 427.181702 23.0 453.1586 31.0 471.102997 33.0 471.171997 999.0 471.241211 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344082 PEPMASS=222.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 39.9481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_M:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344082 SCANS=22543 56.185799 28.0 58.609402 34.0 78.885101 37.0 80.9646 44.0 87.008499 46.0 89.226799 37.0 89.660103 38.0 92.995598 92.0 96.9599 274.0 104.634598 37.0 115.920403 60.0 117.037598 42.0 118.899597 49.0 126.903801 126.0 129.019608 71.0 147.044998 288.0 148.442596 39.0 154.898697 366.0 154.918503 61.0 158.987396 91.0 163.003906 49.0 164.071793 999.0 164.927704 41.0 165.075104 62.0 194.925201 82.0 201.882797 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344083 PEPMASS=505.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-11-Hydroxy-.DELTA.9-tetrahydrocannabinol (delta mass: 176.0327 Da; putative annotation: N/A; putative formula: C7H12OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060131:scan:3458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344083 SCANS=22544 129.365601 13.0 131.067795 11.0 131.4189 13.0 131.461594 29.0 131.468903 13.0 131.478607 33.0 131.492203 44.0 131.497101 34.0 131.502396 30.0 131.506805 53.0 131.511703 24.0 131.516693 66.0 131.525299 28.0 131.531204 17.0 131.535202 21.0 144.3237 11.0 154.599503 12.0 159.809799 11.0 168.730499 11.0 175.025101 23.0 179.770203 12.0 197.494904 12.0 213.769501 13.0 213.937393 11.0 232.753998 12.0 299.200989 203.0 311.200897 502.0 329.211304 999.0 342.168213 14.0 352.79129 13.0 371.227203 12.0 434.56781 13.0 443.242706 30.0 445.740112 10.0 451.419403 12.0 469.221405 72.0 487.232697 602.0 495.092987 13.0 496.182098 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344084 PEPMASS=790.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 614.9752 Da; putative annotation: N/A; putative formula: C23H17N7O2S6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344084 SCANS=22545 71.012398 362.0 72.9916 362.0 73.028 81.0 75.007202 180.0 79.955803 235.0 85.028 627.0 87.007202 214.0 89.022903 124.0 93.032997 86.0 95.012299 134.0 96.958603 162.0 99.007202 172.0 100.002701 71.0 102.955299 95.0 103.002098 77.0 112.9841 163.0 113.022903 999.0 114.091003 189.0 118.9645 91.0 127.049896 397.0 128.033798 166.0 131.034103 68.0 133.012802 117.0 145.060593 358.0 146.960098 145.0 154.994797 122.0 162.055099 352.0 163.039093 100.0 174.955399 184.0 175.024002 217.0 181.133804 253.0 184.036896 143.0 192.065598 107.0 193.033005 101.0 216.088196 100.0 218.013107 99.0 225.123993 98.0 243.134995 797.0 244.083694 76.0 244.137695 107.0 250.073898 75.0 287.100098 114.0 299.093201 155.0 311.020203 95.0 327.086395 97.0 355.081604 68.0 358.054688 108.0 360.069702 483.0 376.03241 97.0 399.127686 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344085 PEPMASS=580.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 401.1123 Da; putative annotation: N/A; putative formula: C21H15N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344085 SCANS=22546 59.012402 366.0 82.980797 117.0 83.0121 177.0 85.027901 299.0 89.022797 482.0 91.791298 238.0 96.958504 181.0 100.931198 143.0 101.022697 488.0 110.034401 436.0 112.968498 128.0 113.022903 613.0 119.033401 525.0 128.608307 130.0 151.042801 223.0 161.0448 291.0 168.140305 144.0 179.054993 569.0 197.544907 135.0 204.9711 149.0 221.065704 999.0 225.4832 170.0 244.236099 144.0 248.738998 133.0 374.085388 159.0 383.118988 533.0 421.345886 166.0 430.741608 144.0 445.295898 146.0 494.135895 142.0 580.166626 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344086 PEPMASS=899.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 640.5436 Da; putative annotation: N/A; putative formula: C43H76O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_31_10:scan:7290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344086 SCANS=22547 64.622704 12.0 66.562599 75.0 66.564598 150.0 68.570801 11.0 78.957603 312.0 90.020103 10.0 92.421997 11.0 96.9683 90.0 105.713203 12.0 123.154297 12.0 134.984497 12.0 140.690002 10.0 152.995102 441.0 162.301407 12.0 178.4991 16.0 194.437393 14.0 207.657104 13.0 219.211304 27.0 219.645905 13.0 223.001297 184.0 241.011902 752.0 259.022491 29.0 273.258698 121.0 283.263702 999.0 297.037689 70.0 317.247986 674.0 324.678192 15.0 347.338806 14.0 419.257812 60.0 468.750488 13.0 554.397583 12.0 585.254517 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344087 PEPMASS=925.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 764.3343 Da; putative annotation: N/A; putative formula: C41H52N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344087 SCANS=22548 54.057598 177.0 68.320099 188.0 71.012497 211.0 73.028099 762.0 75.373497 169.0 81.026398 204.0 86.772598 199.0 91.761497 222.0 91.868797 238.0 97.028297 248.0 101.023201 999.0 113.022697 358.0 161.0448 342.0 193.513 215.0 696.29657 265.0 855.816528 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344088 PEPMASS=632.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 157.2049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A5:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344088 SCANS=22549 51.577999 212.0 52.444698 241.0 53.893002 253.0 53.980701 223.0 59.0131 999.0 63.126499 267.0 71.013397 626.0 71.204597 248.0 89.024101 563.0 101.024399 366.0 107.6408 291.0 120.386597 317.0 156.205795 323.0 165.710007 271.0 250.460602 276.0 333.442688 314.0 632.401428 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344089 PEPMASS=500.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 159.0305 Da; putative annotation: N/A; putative formula: C3H6N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344089 SCANS=22550 71.0159 139.0 73.304901 133.0 85.0299 160.0 87.0084 172.0 89.0242 124.0 89.170998 51.0 89.3582 75.0 101.027199 112.0 119.035797 251.0 119.205803 78.0 119.341904 69.0 132.048294 172.0 156.201004 112.0 175.866699 57.0 176.035995 341.0 248.060501 151.0 252.416794 94.0 252.720001 103.0 254.891296 109.0 338.09079 869.0 338.367004 57.0 339.032715 145.0 339.056702 66.0 341.101105 91.0 380.096985 106.0 440.118011 429.0 441.129395 169.0 441.199005 57.0 499.700104 69.0 499.829895 78.0 499.919403 57.0 500.144714 999.0 500.51059 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344090 PEPMASS=729.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 384.1415 Da; putative annotation: N/A; putative formula: C16H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344090 SCANS=22551 52.192299 50.0 59.013199 55.0 59.691799 52.0 60.540298 64.0 63.342899 47.0 63.948799 60.0 68.211601 61.0 69.210999 53.0 74.133003 54.0 74.470703 59.0 74.771301 72.0 76.8545 58.0 77.531197 65.0 79.126999 62.0 79.653999 68.0 81.9422 58.0 83.398102 55.0 84.499901 58.0 85.290802 58.0 85.562103 62.0 91.914597 81.0 99.569901 63.0 104.054497 56.0 112.4049 68.0 112.985703 79.0 121.029297 196.0 138.185806 82.0 141.050507 60.0 148.449005 63.0 150.031998 156.0 150.3573 62.0 165.055496 999.0 166.059006 101.0 195.065994 873.0 199.301605 64.0 205.086807 139.0 216.152206 67.0 231.834702 71.0 325.144806 359.0 327.124115 221.0 328.12619 93.0 445.453003 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344091 PEPMASS=361.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 18.1049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083535:OMICS_MHAE003_MOCK_12HRS_5_Lipid_020_NEG_17July17_Polaroid_HSST-T3-A923:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344091 SCANS=22552 112.161499 90.0 207.113297 253.0 211.178207 123.0 221.098007 72.0 243.274704 333.0 261.372803 225.0 274.194305 112.0 275.114197 76.0 276.121887 125.0 279.273102 429.0 315.368286 150.0 318.020691 931.0 324.965393 82.0 343.153015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344092 PEPMASS=827.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 486.1578 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098376_n:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344092 SCANS=22553 55.253101 202.0 57.059601 211.0 70.970299 259.0 71.639297 286.0 74.141602 270.0 80.315102 267.0 89.023003 726.0 96.958702 679.0 96.9683 259.0 101.022903 999.0 113.022797 472.0 116.301399 292.0 125.0933 258.0 132.090393 224.0 138.550598 290.0 161.044296 575.0 179.054901 369.0 198.163696 266.0 204.498306 335.0 221.066299 399.0 248.725204 302.0 323.097992 354.0 383.121704 361.0 633.44043 290.0 692.845276 299.0 710.234314 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344093 PEPMASS=301.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 99.0532 Da; putative annotation: N/A; putative formula: C2H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344093 SCANS=22554 53.938999 11.0 54.331501 10.0 55.477501 13.0 77.521202 13.0 110.219002 11.0 119.6763 11.0 128.0354 54.0 130.087402 131.0 131.359497 12.0 146.500504 13.0 152.699997 17.0 152.826996 18.0 164.927307 58.0 170.046097 26.0 193.234604 12.0 198.862198 13.0 202.069107 16.0 202.078796 999.0 203.082108 157.0 215.394394 11.0 223.109604 18.0 241.119003 36.0 281.975189 12.0 283.129913 39.0 300.929413 19.0 301.140686 80.0 301.163086 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344094 PEPMASS=1087.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 760.4026 Da; putative annotation: N/A; putative formula: C35H61N4O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_48:scan:3594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344094 SCANS=22555 266.158508 549.0 309.173798 999.0 311.168915 573.0 325.176514 455.0 326.18869 243.0 327.173706 351.0 481.300415 479.0 502.227295 356.0 630.596191 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344095 PEPMASS=271.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-METHYLTYRAMINE (delta mass: 121.1621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_icMERS_3HRS_B_LIPID_130_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344095 SCANS=22556 71.011902 101.0 150.094498 316.0 167.334595 137.0 211.155197 245.0 225.194199 429.0 227.1875 999.0 229.195007 321.0 239.276703 201.0 240.411804 154.0 245.159393 132.0 254.479202 357.0 271.454102 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344096 PEPMASS=236.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 23.0702 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344096 SCANS=22557 53.646301 178.0 71.817802 192.0 78.132401 144.0 85.784599 137.0 96.9533 205.0 102.936501 253.0 104.855598 157.0 107.946297 328.0 112.556099 164.0 117.894798 157.0 148.052597 226.0 157.692093 137.0 158.759506 144.0 190.090103 486.0 192.108597 999.0 193.026093 157.0 193.119293 746.0 193.279694 212.0 195.029602 281.0 201.120697 171.0 208.066803 239.0 209.054901 506.0 218.085999 541.0 236.110703 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344097 PEPMASS=317.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344097 SCANS=22558 57.0336 398.0 59.012901 774.0 71.012802 557.0 71.347603 299.0 72.992302 456.0 73.028702 724.0 73.074203 304.0 75.008003 368.0 75.050697 271.0 80.964203 962.0 85.028603 999.0 87.044098 359.0 97.028603 428.0 99.044197 623.0 101.023598 456.0 111.0439 768.0 112.984497 960.0 113.023399 449.0 123.044601 798.0 125.023003 319.0 125.059998 501.0 135.0448 302.0 137.059906 526.0 145.063797 376.0 149.061295 315.0 151.0392 381.0 151.075607 416.0 163.075195 395.0 167.069702 378.0 181.086105 492.0 223.349304 660.0 271.116089 322.0 299.129303 465.0 317.072815 727.0 317.105011 527.0 317.146606 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344098 PEPMASS=401.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 59.9213 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344098 SCANS=22559 179.0569 22.0 220.987396 10.0 280.988708 66.0 281.089111 12.0 281.99649 29.0 341.019714 68.0 341.109192 999.0 342.117615 66.0 383.059509 66.0 401.036804 225.0 401.091187 19.0 401.133087 190.0 401.180908 19.0 401.223297 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344099 PEPMASS=380.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 186.1252 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344099 SCANS=22560 50.188801 19.0 59.0131 384.0 71.013199 253.0 73.0289 37.0 85.028999 168.0 89.024002 110.0 94.980301 47.0 101.0242 67.0 101.672798 25.0 113.3004 24.0 118.980598 47.0 140.072006 56.0 143.107605 494.0 156.139297 503.0 180.139099 31.0 192.497101 27.0 194.102798 247.0 198.150497 35.0 242.175705 90.0 302.197998 67.0 320.207886 999.0 344.153412 47.0 362.163513 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344100 PEPMASS=519.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 328.096 Da; putative annotation: N/A; putative formula: C19H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344100 SCANS=22561 59.013199 42.0 71.013298 64.0 72.992599 11.0 85.010101 36.0 85.029198 95.0 87.008598 20.0 89.024101 24.0 93.034599 48.0 101.024498 19.0 109.029503 14.0 111.044998 24.0 113.024498 26.0 121.029297 11.0 127.040298 16.0 137.024704 12.0 139.021103 11.0 173.045303 22.0 191.056198 368.0 199.042206 33.0 217.052094 88.0 259.06369 20.0 289.074493 14.0 313.073914 88.0 339.089813 12.0 345.100311 32.0 357.098785 12.0 379.107391 13.0 519.15332 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344101 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[2-(2-Furyl)-2-oxoethyl]-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one (delta mass: 44.0876 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:2693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344101 SCANS=22562 98.955803 105.0 112.987 34.0 189.043503 71.0 257.180695 34.0 301.05249 999.0 308.9935 11.0 317.135315 20.0 323.428009 20.0 327.139709 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344102 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 270.0904 Da; putative annotation: N/A; putative formula: C17H10N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344102 SCANS=22563 50.7976 112.0 57.160198 114.0 58.771099 134.0 59.012299 552.0 65.153 136.0 70.379402 122.0 89.023102 221.0 95.765701 139.0 139.002701 208.0 142.056702 169.0 142.8069 137.0 153.055206 327.0 223.134293 255.0 225.0737 980.0 269.017395 308.0 285.134186 189.0 287.093292 451.0 292.754486 175.0 299.468811 178.0 389.127197 370.0 401.125793 525.0 413.125702 190.0 431.135315 335.0 449.145294 999.0 484.745392 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344103 PEPMASS=350.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Propoxyphenyl)-4-quinolinecarboxylic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_24NEG:scan:5450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344103 SCANS=22564 50.881802 25.0 98.428001 26.0 111.9049 24.0 148.444702 27.0 150.364502 29.0 194.0625 50.0 238.053207 189.0 250.052902 90.0 251.060501 142.0 257.897308 39.0 262.126587 36.0 277.076691 44.0 278.095093 30.0 288.105591 34.0 306.115997 999.0 319.199402 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344104 PEPMASS=508.875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 329.8187 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344104 SCANS=22565 57.126701 69.0 59.012299 104.0 60.705502 79.0 71.012299 167.0 73.027496 101.0 80.839104 69.0 87.007202 117.0 89.022903 219.0 92.270203 77.0 92.926498 999.0 94.9235 249.0 96.958504 202.0 101.022903 242.0 102.955704 208.0 104.220398 79.0 105.632401 73.0 113.022797 160.0 161.043701 142.0 166.858795 108.0 167.019302 105.0 174.955307 95.0 179.055206 260.0 181.077698 79.0 221.065903 125.0 237.914902 91.0 369.792786 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344105 PEPMASS=443.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 250.1559 Da; putative annotation: Acoric acid; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344105 SCANS=22566 53.735001 167.0 59.012501 453.0 65.689201 192.0 71.012398 351.0 73.027397 175.0 74.916298 228.0 75.007202 236.0 84.097 204.0 84.717598 211.0 85.028198 753.0 89.022697 239.0 94.515701 195.0 113.022903 773.0 139.892502 199.0 158.244003 199.0 183.360703 197.0 206.920502 210.0 267.159912 999.0 273.664093 210.0 290.215302 226.0 325.492798 225.0 340.775787 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344106 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 114.0316 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344106 SCANS=22567 59.0135 486.0 59.9058 220.0 60.849899 265.0 68.388 251.0 68.510498 236.0 72.992798 333.0 73.832199 261.0 85.029602 320.0 103.003601 305.0 103.920097 580.0 111.008904 553.0 113.024399 999.0 131.034698 868.0 173.589493 334.0 193.035797 766.0 207.8078 301.0 216.996994 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344107 PEPMASS=237.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 46.0274 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344107 SCANS=22568 55.0177 11.0 57.033501 20.0 59.012699 249.0 61.987202 999.0 69.033401 11.0 71.012703 100.0 72.991997 23.0 73.028397 51.0 75.007599 29.0 81.033501 11.0 83.012703 13.0 85.028297 105.0 87.007599 305.0 89.023201 130.0 99.043999 17.0 101.023201 71.0 113.023201 33.0 113.703697 10.0 119.033897 30.0 129.018204 65.0 131.033798 125.0 135.919693 12.0 158.336899 10.0 161.044403 46.0 191.055099 609.0 237.061295 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344108 PEPMASS=387.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 208.5462 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344108 SCANS=22569 59.013699 188.0 61.9883 23.0 71.013901 179.0 73.029503 32.0 75.008797 81.0 78.959099 34.0 80.965202 158.0 85.029503 97.0 87.008904 235.0 89.021698 24.0 89.024498 264.0 94.980797 48.0 96.960197 157.0 96.969704 33.0 101.024498 152.0 113.024498 287.0 119.035301 42.0 125.024498 33.0 128.035507 46.0 129.019699 47.0 131.035202 31.0 143.035202 47.0 148.991699 35.0 152.986603 40.0 158.925903 24.0 161.045593 73.0 164.986206 80.0 165.040695 331.0 171.007202 23.0 171.030197 56.0 179.056396 233.0 180.060104 25.0 189.041306 109.0 203.972504 22.0 206.996902 35.0 219.391495 47.0 221.066895 66.0 225.007599 206.0 241.013794 21.0 272.079102 22.0 279.071808 50.0 290.088104 75.0 341.109192 35.0 343.071014 432.0 344.075287 80.0 387.060913 999.0 387.096802 43.0 387.601288 73.0 388.064789 231.0 388.092712 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344109 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 292.1313 Da; putative annotation: N/A; putative formula: C16H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344109 SCANS=22570 57.0336 321.0 59.013 559.0 71.012901 320.0 72.992104 417.0 73.028503 804.0 75.007896 278.0 81.033798 209.0 83.012802 212.0 85.028503 297.0 87.007797 639.0 87.044296 209.0 95.049301 185.0 97.028702 409.0 99.008102 248.0 99.044296 236.0 101.023804 248.0 109.028603 223.0 111.044197 442.0 113.023499 343.0 123.044296 329.0 125.023697 337.0 125.059898 281.0 127.039001 205.0 137.060104 332.0 144.387299 172.0 149.059494 239.0 151.075394 220.0 153.055603 210.0 161.061005 186.0 165.055206 271.0 175.0755 195.0 177.056 244.0 177.091599 209.0 179.070999 206.0 187.076004 288.0 203.108002 232.0 205.0867 264.0 217.123703 219.0 219.483398 231.0 219.508698 999.0 221.084396 171.0 247.132904 196.0 261.11441 200.0 275.128296 197.0 291.122192 225.0 317.140594 205.0 331.156189 181.0 391.136505 216.0 423.159698 206.0 469.169891 507.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344110 PEPMASS=179.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 30.0951 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_09:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344110 SCANS=22571 57.033001 25.0 59.012299 391.0 71.012299 177.0 72.991501 27.0 73.027702 28.0 75.007103 39.0 81.033096 52.0 83.012398 85.0 85.027901 370.0 87.007202 16.0 89.022797 248.0 97.027901 121.0 99.043503 22.0 101.022598 45.0 131.033401 289.0 137.106506 10.0 137.118698 358.0 138.124802 27.0 161.044098 753.0 162.113907 25.0 179.054596 999.0 179.140793 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344111 PEPMASS=218.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Ser (delta mass: 57.0232 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344111 SCANS=22572 58.028999 109.0 58.029301 157.0 58.029499 142.0 58.029701 83.0 73.040001 67.0 73.040298 119.0 73.040604 153.0 73.040802 114.0 74.023697 156.0 74.024002 446.0 74.0243 763.0 74.024597 999.0 74.024902 785.0 74.0252 457.0 74.025497 146.0 83.0243 80.0 83.024696 148.0 83.025101 198.0 83.025398 157.0 83.025803 91.0 87.055397 116.0 87.055702 269.0 87.056099 435.0 87.056503 471.0 87.0569 314.0 87.057297 156.0 99.055496 77.0 99.056 135.0 99.056396 175.0 99.0569 131.0 99.057404 73.0 104.034798 75.0 104.035301 133.0 104.035797 96.0 113.034203 145.0 113.034698 306.0 113.035301 476.0 113.035896 471.0 113.036499 298.0 113.037003 136.0 118.979599 78.0 118.980202 137.0 118.980797 177.0 118.9814 132.0 118.982002 72.0 144.077194 69.0 144.078003 75.0 154.946701 63.0 154.947601 73.0 188.0681 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344112 PEPMASS=245.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolLyoph:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344112 SCANS=22573 54.183899 70.0 58.235901 59.0 58.598598 67.0 59.013599 75.0 60.010201 70.0 60.183201 55.0 66.474701 63.0 71.013603 180.0 71.440399 62.0 74.913902 69.0 84.009003 110.0 85.029198 303.0 87.008499 112.0 88.885201 75.0 99.045197 115.0 111.008797 132.0 115.0401 166.0 119.202103 71.0 123.045403 105.0 125.0242 284.0 129.019104 438.0 130.050797 76.0 139.039597 97.0 143.034302 94.0 146.600296 77.0 155.046402 97.0 167.034698 217.0 185.045898 250.0 194.172104 75.0 215.0672 104.0 227.055298 90.0 233.267807 87.0 245.067703 999.0 245.113907 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344113 PEPMASS=409.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 114.0739 Da; putative annotation: N/A; putative formula: CH6N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_12b_NEG:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344113 SCANS=22574 57.033501 60.0 59.012798 229.0 61.0284 82.0 71.012802 23.0 71.048897 24.0 72.991997 200.0 73.028503 60.0 75.007698 59.0 80.964104 36.0 83.049004 29.0 85.028503 30.0 87.007698 50.0 87.043999 23.0 96.959198 44.0 97.028397 23.0 101.023399 280.0 105.054604 193.0 109.064796 26.0 111.0439 25.0 113.0597 144.0 123.080399 24.0 135.080399 24.0 137.059998 25.0 189.128296 28.0 201.128296 29.0 215.144608 35.0 217.122894 29.0 218.778 30.0 233.154404 26.0 245.119904 34.0 245.154205 28.0 259.134186 35.0 259.170288 49.0 277.144196 43.0 277.180786 40.0 289.144897 28.0 295.139893 999.0 303.161194 58.0 321.134094 40.0 321.170807 70.0 347.147888 54.0 347.187286 24.0 351.202209 30.0 365.112305 30.0 365.15979 101.0 365.200409 42.0 391.138885 26.0 409.107391 34.0 409.149811 202.0 409.202606 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344114 PEPMASS=277.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of uridine (delta mass: 34.1219 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344114 SCANS=22575 51.641499 41.0 53.931301 38.0 57.538601 44.0 94.491302 59.0 100.963402 52.0 110.023399 309.0 111.018501 592.0 114.892601 61.0 154.111206 54.0 164.326202 59.0 196.835693 49.0 200.055603 70.0 205.547699 51.0 206.910797 58.0 225.233795 59.0 243.061707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344115 PEPMASS=429.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 86.0517 Da; putative annotation: N/A; putative formula: C8H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344115 SCANS=22576 59.013199 999.0 59.781101 97.0 63.234798 81.0 67.166702 95.0 68.425201 86.0 71.013199 137.0 73.081902 92.0 73.786102 87.0 78.382599 83.0 89.024002 290.0 91.913101 219.0 101.0242 234.0 103.0037 199.0 116.693604 106.0 163.112198 113.0 187.113403 143.0 203.071503 180.0 205.123398 126.0 205.929001 109.0 223.133804 864.0 224.137604 176.0 267.123688 412.0 268.12561 135.0 270.156006 103.0 284.032013 249.0 285.039886 283.0 285.490814 103.0 325.107391 217.0 369.153198 119.0 420.828003 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344116 PEPMASS=437.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344116 SCANS=22577 55.018002 272.0 57.033501 386.0 59.012798 653.0 71.012802 307.0 72.992302 824.0 73.028702 933.0 75.007599 356.0 81.033302 246.0 83.013 301.0 83.049202 293.0 85.028397 419.0 87.0075 523.0 97.028297 567.0 99.007698 350.0 99.044197 221.0 101.023201 301.0 107.049202 245.0 111.007599 222.0 111.044197 285.0 113.023598 326.0 115.0392 290.0 123.0438 276.0 125.023598 333.0 135.080902 234.0 137.059998 340.0 147.080795 256.0 149.060104 273.0 161.059402 242.0 163.076004 395.0 173.097 245.0 175.076096 341.0 185.095795 271.0 189.091904 247.0 191.070404 214.0 201.092697 294.0 203.106995 258.0 215.106796 288.0 217.086502 369.0 219.2724 999.0 231.101898 307.0 243.102402 338.0 245.117798 243.0 257.118011 276.0 259.096588 223.0 275.128204 343.0 277.106506 211.0 301.144012 253.0 303.129486 242.0 363.149414 279.0 407.138611 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344117 PEPMASS=424.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 245.8546 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344117 SCANS=22578 58.959202 87.0 59.012299 409.0 71.012398 914.0 73.027901 222.0 75.007401 276.0 76.6362 94.0 83.012199 106.0 85.027901 199.0 89.022903 657.0 90.055 90.0 96.958702 510.0 97.027802 209.0 101.023102 572.0 112.984299 102.0 113.023003 853.0 113.805199 94.0 118.964798 558.0 119.033501 222.0 129.018402 164.0 130.982498 243.0 132.739197 128.0 143.033997 174.0 146.960297 151.0 152.916595 275.0 158.977295 677.0 161.044495 352.0 174.955307 780.0 179.055801 393.0 180.912003 194.0 180.997894 137.0 186.928207 144.0 196.9767 241.0 199.009598 173.0 202.901993 148.0 202.929199 113.0 202.986404 172.0 212.968994 100.0 214.987595 181.0 221.066299 675.0 244.905594 242.0 248.935898 156.0 260.872314 106.0 272.923798 120.0 286.917908 223.0 288.93399 999.0 289.043213 291.0 305.020905 111.0 350.339111 127.0 357.103912 868.0 378.958588 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344118 PEPMASS=464.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 268.2461 Da; putative annotation: N/A; putative formula: C12H28N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_mock_6d_5_Lipid_016_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344118 SCANS=22579 139.955505 88.0 182.184799 76.0 196.071304 999.0 197.125 182.0 208.072906 83.0 248.246002 138.0 384.045105 96.0 392.378387 92.0 401.424896 95.0 402.31781 360.0 403.266388 566.0 404.328491 396.0 428.341797 94.0 447.27359 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344119 PEPMASS=432.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 203.0623 Da; putative annotation: N/A; putative formula: C8H15NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344119 SCANS=22580 78.956596 22.0 96.971603 356.0 138.981003 176.0 198.995407 105.0 210.997406 290.0 211.0065 181.0 229.010406 226.0 300.043304 237.0 300.051605 86.0 432.085602 999.0 432.102814 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344120 PEPMASS=384.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 42.9335 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ1-ESIneg_01_30823:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344120 SCANS=22581 71.012703 251.0 74.989998 293.0 75.1092 272.0 75.180801 154.0 79.957298 727.0 87.007698 524.0 88.849297 161.0 89.0233 370.0 95.951599 405.0 96.962898 664.0 97.126602 321.0 101.023903 279.0 114.151001 140.0 115.003197 370.0 115.0168 182.0 119.036003 335.0 146.983902 300.0 147.010803 363.0 175.005203 384.0 179.056305 391.0 233.302094 168.0 261.887787 398.0 290.945007 231.0 328.793915 147.0 337.829803 587.0 340.773804 175.0 341.110992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344121 PEPMASS=1151.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 843.6077 Da; putative annotation: N/A; putative formula: C52H77N9O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344121 SCANS=22582 83.012398 73.0 85.028099 47.0 87.007202 545.0 89.022797 63.0 94.028198 10.0 96.0439 14.0 97.028099 29.0 98.059799 62.0 99.007698 11.0 100.039001 63.0 101.022903 50.0 108.044296 34.0 109.028 18.0 110.059601 10.0 112.039101 38.0 112.9842 39.0 113.022903 84.0 114.054802 16.0 115.002296 11.0 119.033798 33.0 122.059898 10.0 126.054703 114.0 127.963303 15.0 127.973602 49.0 128.085205 30.0 138.054993 56.0 140.070297 15.0 142.049698 81.0 143.033905 10.0 150.055206 32.0 154.050507 47.0 168.066101 39.0 170.045593 30.0 280.266998 16.0 290.088196 601.0 291.090607 58.0 536.510986 16.0 1151.435791 12.0 1151.706299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344122 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 116.0261 Da; putative annotation: N/A; putative formula: C8H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344122 SCANS=22583 71.013802 57.0 73.029404 28.0 85.029404 88.0 89.024399 29.0 93.0345 15.0 97.029503 16.0 101.024399 126.0 113.024498 40.0 117.034698 45.0 119.050301 256.0 121.029503 32.0 123.045303 29.0 131.035004 16.0 131.071396 43.0 133.014297 26.0 133.029495 230.0 133.065903 56.0 134.037399 28.0 135.045197 328.0 139.0401 81.0 145.029495 459.0 149.024506 200.0 149.060806 50.0 161.024506 999.0 161.031906 15.0 161.036606 16.0 161.060806 222.0 163.0401 286.0 177.055801 162.0 179.035004 283.0 187.0401 15.0 202.078796 48.0 205.050705 156.0 221.0457 107.0 235.061203 212.0 251.056198 144.0 265.071808 368.0 281.066803 236.0 295.103607 20.0 323.077393 25.0 325.092987 194.0 341.087891 232.0 367.103485 22.0 379.103485 15.0 383.098602 62.0 397.114105 221.0 427.161011 198.0 439.124908 20.0 457.135101 196.0 457.17099 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344123 PEPMASS=611.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.243 Da; putative annotation: N/A; putative formula: C20H40N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:12420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344123 SCANS=22584 50.547901 190.0 59.013 435.0 63.186901 174.0 66.461502 182.0 67.101402 194.0 71.0131 247.0 71.369797 233.0 75.008003 427.0 76.945396 212.0 77.331398 200.0 83.7108 231.0 85.0289 417.0 87.0084 281.0 91.914101 255.0 92.760201 183.0 95.013397 333.0 99.0084 252.0 102.867104 204.0 112.985603 369.0 113.0242 999.0 118.042397 194.0 151.000702 210.0 152.995895 568.0 166.319504 210.0 169.014603 212.0 171.102707 290.0 175.024597 255.0 234.554199 217.0 236.172806 263.0 236.990295 214.0 249.061798 888.0 258.17511 201.0 275.201385 269.0 293.213013 454.0 299.991302 744.0 306.273712 273.0 339.944397 211.0 459.223785 262.0 543.280273 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344124 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 136.0892 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344124 SCANS=22585 57.034901 235.0 59.014099 181.0 68.994904 62.0 71.013397 104.0 73.0289 124.0 83.389397 55.0 87.008698 738.0 87.045197 109.0 89.024498 92.0 95.050697 156.0 97.029701 125.0 97.066101 180.0 99.045502 236.0 101.024696 74.0 109.066002 70.0 112.986 818.0 113.024902 100.0 113.061203 242.0 127.040298 118.0 131.034607 58.0 133.200104 53.0 135.031601 219.0 139.076797 87.0 143.071594 186.0 159.067093 88.0 167.175201 59.0 185.080902 116.0 213.337799 69.0 214.072403 60.0 217.164703 58.0 217.509293 105.0 227.073105 55.0 248.959793 83.0 267.0737 999.0 268.079987 61.0 305.018799 66.0 313.166687 65.0 335.062103 375.0 336.065796 64.0 339.146088 130.0 357.115509 107.0 357.154114 543.0 357.195099 220.0 358.1604 78.0 403.198792 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344125 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 178.0477 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G7:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344125 SCANS=22586 59.0131 280.0 59.3904 206.0 69.720001 209.0 81.591003 240.0 90.782204 279.0 171.365005 273.0 213.716003 266.0 293.119904 513.0 310.120911 510.0 313.145294 999.0 327.124298 625.0 473.181702 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344126 PEPMASS=227.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:205060 (delta mass: 45.999 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SFG-GM_n:scan:6539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344126 SCANS=22587 89.023697 44.0 100.932503 60.0 101.023697 48.0 108.578499 20.0 112.807701 19.0 115.919899 87.0 133.4272 20.0 137.837402 18.0 158.975204 67.0 161.048706 23.0 163.060196 36.0 181.071106 999.0 214.565704 67.0 226.994995 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344127 PEPMASS=367.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 206.0438 Da; putative annotation: N/A; putative formula: C8H14O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344127 SCANS=22588 59.013 599.0 61.985001 171.0 67.020302 171.0 70.852997 171.0 71.008102 200.0 73.028397 171.0 85.024597 400.0 87.007004 171.0 89.018898 171.0 96.764999 171.0 101.021797 200.0 103.0233 171.0 111.013702 171.0 113.024696 999.0 116.034203 171.0 119.038696 171.0 123.002602 171.0 125.023102 171.0 126.016602 171.0 127.014 171.0 130.993301 171.0 141.017105 171.0 145.033997 200.0 146.024094 200.0 147.024307 200.0 155.048004 171.0 157.029999 400.0 161.0513 171.0 169.0345 171.0 185.092407 171.0 186.047699 171.0 187.039993 599.0 205.039902 200.0 217.043503 171.0 223.561798 171.0 245.158905 171.0 246.313293 171.0 247.054993 400.0 259.052704 171.0 269.027191 171.0 277.080597 400.0 285.278992 171.0 286.893005 171.0 306.082611 171.0 307.081696 799.0 315.998993 171.0 343.9729 171.0 367.103699 999.0 367.316498 171.0 367.418793 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344128 PEPMASS=430.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 251.1235 Da; putative annotation: N/A; putative formula: C9H24N3O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:4761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344128 SCANS=22589 58.005299 26.0 59.013302 176.0 60.016602 27.0 71.013496 225.0 72.016701 48.0 72.992599 29.0 85.029099 28.0 87.008598 679.0 88.003799 110.0 88.011902 161.0 89.0243 525.0 90.027496 88.0 94.005997 10.0 99.045197 40.0 100.0485 13.0 101.024498 190.0 102.028099 51.0 113.024696 117.0 114.027702 37.0 119.035004 281.0 120.038597 61.0 131.035202 19.0 143.035095 56.0 144.037704 12.0 149.045303 25.0 161.045898 55.0 161.133606 69.0 162.049301 21.0 162.137405 114.0 179.056396 183.0 180.059692 74.0 188.116592 15.0 205.123703 196.0 206.126907 347.0 249.113602 283.0 250.116898 615.0 341.110413 96.0 342.112396 58.0 386.190002 63.0 430.128204 106.0 430.180389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344129 PEPMASS=283.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 120.1988 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344129 SCANS=22590 51.724602 32.0 51.801399 32.0 57.223999 35.0 58.004799 37.0 59.012402 840.0 59.617901 33.0 68.761902 39.0 71.012398 851.0 72.9916 94.0 73.028099 102.0 74.792801 43.0 75.735497 40.0 85.028 794.0 89.022797 540.0 97.028198 160.0 97.9478 49.0 101.023102 454.0 106.237701 39.0 113.023003 93.0 115.038902 485.0 123.178596 45.0 131.033798 91.0 135.044098 95.0 142.773102 44.0 163.060196 826.0 194.9366 39.0 283.118591 253.0 283.264099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344130 PEPMASS=1265.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1104.536 Da; putative annotation: N/A; putative formula: C67H72N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344130 SCANS=22591 89.023399 190.0 95.012901 105.0 97.028503 50.0 99.007599 32.0 101.015503 13.0 101.023399 430.0 112.834503 13.0 113.023399 707.0 115.039101 10.0 119.034103 40.0 124.015701 71.0 125.023399 127.0 131.034195 58.0 143.034195 98.0 149.0448 41.0 161.0448 999.0 167.034607 10.0 179.055695 43.0 203.056503 11.0 217.071503 18.0 218.441895 50.0 221.066895 15.0 287.078796 11.0 305.087799 20.0 323.098907 58.0 655.388306 34.0 667.385681 34.0 685.401428 11.0 835.4505 16.0 853.458679 70.0 865.462097 33.0 883.472412 12.0 895.476379 13.0 955.497986 16.0 973.499023 11.0 997.50238 67.0 1015.513184 276.0 1057.521973 24.0 1117.550537 15.0 1159.548218 42.0 1177.564087 45.0 1219.569214 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344131 PEPMASS=329.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 92.0633 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344131 SCANS=22592 57.0345 383.0 59.013802 632.0 69.034798 169.0 71.014 213.0 71.050301 206.0 72.993301 654.0 73.029701 539.0 79.957603 442.0 80.965401 626.0 81.034698 165.0 83.050499 228.0 85.0298 255.0 87.009003 817.0 87.045502 194.0 95.050499 243.0 97.029701 256.0 97.066002 234.0 99.009003 223.0 99.045403 327.0 101.024696 220.0 109.0662 201.0 111.045502 341.0 113.024696 261.0 113.061096 158.0 115.040398 227.0 121.066002 228.0 123.045303 174.0 123.081703 197.0 125.024803 175.0 125.060997 245.0 127.040398 176.0 135.082108 182.0 137.097504 231.0 139.076797 201.0 147.082001 162.0 151.076797 161.0 153.092606 156.0 163.076996 180.0 165.092499 324.0 179.1082 284.0 197.119202 157.0 215.369904 242.0 223.098099 152.0 223.134598 186.0 241.1091 220.0 267.123901 161.0 285.099213 175.0 285.136414 213.0 329.090515 587.0 329.125 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344132 PEPMASS=493.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 150.0683 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8304:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344132 SCANS=22593 89.022598 745.0 149.053299 999.0 161.021896 851.0 165.054306 911.0 179.063904 523.0 284.896515 592.0 447.212006 957.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344133 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S094:scan:13445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344133 SCANS=22594 113.0215 136.0 113.030403 273.0 121.031303 561.0 122.035004 999.0 123.037399 115.0 134.059494 354.0 136.074905 120.0 138.090103 329.0 164.035507 261.0 171.101196 201.0 175.020493 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344134 PEPMASS=216.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbazole (delta mass: 49.9629 Da; putative annotation: N/A; putative formula: C3H-2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_506:scan:6940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344134 SCANS=22595 75.251801 93.0 86.931297 80.0 112.103104 87.0 116.050499 119.0 140.050995 277.0 145.122192 104.0 150.119293 98.0 162.327896 85.0 164.050797 306.0 166.066803 999.0 168.073196 143.0 193.742493 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344135 PEPMASS=192.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 57.9693 Da; putative annotation: N/A; putative formula: CH-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:2456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344135 SCANS=22596 40.999901 56.0 59.008301 56.0 65.010399 65.0 68.004997 65.0 69.033401 56.0 77.038002 56.0 79.031799 56.0 80.959999 56.0 84.250198 56.0 91.052803 130.0 92.022301 653.0 96.017601 56.0 103.052498 56.0 104.053596 56.0 105.0177 65.0 106.026901 56.0 109.040703 56.0 113.058502 56.0 117.035004 56.0 120.0186 56.0 128.985397 56.0 130.988297 130.0 132.9758 65.0 134.033005 56.0 134.614502 65.0 135.025696 999.0 137.778305 56.0 138.998398 56.0 139.384705 56.0 140.016006 56.0 141.025604 56.0 148.040298 130.0 149.013199 56.0 151.013306 56.0 192.017593 56.0 192.977005 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344136 PEPMASS=527.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 438.189 Da; putative annotation: N/A; putative formula: C22H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344136 SCANS=22597 55.017502 66.0 57.0331 34.0 59.009399 46.0 59.012501 999.0 67.241203 28.0 71.012497 726.0 72.9916 30.0 73.028 82.0 83.012299 36.0 85.028099 146.0 87.007301 28.0 89.023102 214.0 95.012398 69.0 99.007301 51.0 101.023102 320.0 109.064598 161.0 113.023102 201.0 119.033699 117.0 121.0644 300.0 123.007698 39.0 125.024002 29.0 133.064194 41.0 135.080307 43.0 137.059402 219.0 150.030502 46.0 151.074799 264.0 161.044006 80.0 165.054001 63.0 169.085297 88.0 177.054306 38.0 179.054504 43.0 183.065506 48.0 183.1017 28.0 195.065506 36.0 197.079895 51.0 313.128998 604.0 327.145905 27.0 331.115692 32.0 345.118988 57.0 357.118591 178.0 371.134613 82.0 377.144989 861.0 382.674011 27.0 389.096008 50.0 389.144897 634.0 423.119385 52.0 454.944092 29.0 483.143097 39.0 497.204315 204.0 509.202393 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344137 PEPMASS=373.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 194.1302 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344137 SCANS=22598 57.033199 50.0 58.004501 33.0 59.012501 414.0 65.387398 33.0 71.012398 309.0 72.991699 146.0 73.028 98.0 80.6446 30.0 83.0121 97.0 85.027901 242.0 87.007103 147.0 89.022903 117.0 91.796501 37.0 91.801598 77.0 96.958603 44.0 99.007004 38.0 101.023003 350.0 109.028198 104.0 113.023003 133.0 121.028397 56.0 122.334801 35.0 123.043602 43.0 133.027893 71.0 134.035294 38.0 135.0439 686.0 137.023102 70.0 147.043701 44.0 150.030594 34.0 151.038605 93.0 153.017593 43.0 161.022903 92.0 164.082901 168.0 167.143097 181.0 172.052002 81.0 175.039795 41.0 177.018204 49.0 179.033997 388.0 183.043793 174.0 187.039398 79.0 188.047302 84.0 193.122192 214.0 211.050797 37.0 211.133102 999.0 227.033905 49.0 231.0289 84.0 258.470306 36.0 327.053314 42.0 329.066986 40.0 329.102905 43.0 373.185699 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344138 PEPMASS=433.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 264.0318 Da; putative annotation: N/A; putative formula: C10H8N4O3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_25:scan:31518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344138 SCANS=22599 112.857399 56.0 151.037994 440.0 194.045197 660.0 238.962296 209.0 327.011505 373.0 341.04071 429.0 341.061188 457.0 341.064087 401.0 341.067108 429.0 341.070007 519.0 341.072906 220.0 341.072906 542.0 341.075897 62.0 343.08609 322.0 387.037689 305.0 387.047089 468.0 387.059601 339.0 387.062714 502.0 387.072113 327.0 387.072113 339.0 387.072113 429.0 387.072113 525.0 387.072113 626.0 387.075195 356.0 387.075195 999.0 387.078308 310.0 387.078308 452.0 387.206512 56.0 388.06369 327.0 388.070007 260.0 388.07309 581.0 388.076294 299.0 388.232788 130.0 388.868591 158.0 433.081696 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344139 PEPMASS=181.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 2.0786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E3:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344139 SCANS=22600 59.013199 420.0 59.842499 144.0 71.013199 366.0 89.0243 405.0 101.0242 572.0 107.095299 182.0 109.029701 211.0 112.814301 177.0 137.024307 275.0 137.097702 249.0 140.221207 195.0 140.854996 180.0 145.924606 150.0 151.003403 288.0 161.046005 254.0 163.077393 196.0 165.754807 164.0 166.027298 999.0 181.051102 649.0 181.072403 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344140 PEPMASS=605.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 424.1468 Da; putative annotation: N/A; putative formula: C16H16N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RZM_BESC-360-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run457:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344140 SCANS=22601 109.066101 11.0 112.985703 426.0 123.045303 17.0 137.097305 188.0 147.922501 10.0 180.973206 278.0 181.087097 999.0 202.078796 127.0 202.101105 14.0 421.07309 28.0 605.223999 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344141 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344141 SCANS=22602 55.018002 44.0 57.033501 74.0 59.012901 461.0 69.033401 73.0 71.008598 31.0 71.012802 453.0 72.992104 83.0 73.028503 236.0 75.007797 400.0 81.033501 81.0 83.012802 149.0 85.022697 32.0 85.028503 632.0 87.007797 366.0 89.023399 264.0 95.013 97.0 95.049004 45.0 96.959198 231.0 97.028397 60.0 99.008003 137.0 99.044197 103.0 100.9869 32.0 101.023399 274.0 103.002502 54.0 109.028297 52.0 110.9748 32.0 111.008003 92.0 111.044098 42.0 113.023499 667.0 115.002403 61.0 115.039001 43.0 117.018402 44.0 125.023598 56.0 127.039101 43.0 129.018494 104.0 129.054199 43.0 131.033905 104.0 139.002701 41.0 143.033997 55.0 145.013306 49.0 157.014099 95.0 161.044296 52.0 163.060394 161.0 175.0242 64.0 207.050903 36.0 219.049698 32.0 220.848801 35.0 220.8741 66.0 339.092285 999.0 339.131287 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344142 PEPMASS=1285.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1106.5577 Da; putative annotation: 20-((Hexopyranosyl-(1->6)hexopyranosyl-(1->6)hexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside; putative formula: C53H86O24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8333:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344142 SCANS=22603 71.015404 17.0 85.028397 57.0 86.004204 18.0 87.010399 33.0 89.024101 106.0 101.023499 114.0 102.055 18.0 113.023903 548.0 119.034897 128.0 125.022301 66.0 128.997696 19.0 129.012299 19.0 131.036301 70.0 142.048096 18.0 143.033997 115.0 149.046295 48.0 150.048096 18.0 156.078094 21.0 159.032303 55.0 161.046005 393.0 162.015503 16.0 173.048904 19.0 179.055405 142.0 203.054794 42.0 210.0914 17.0 215.015198 20.0 221.068298 173.0 235.999496 16.0 245.070801 17.0 263.07901 17.0 311.098694 28.0 318.024902 18.0 323.092194 52.0 353.101013 40.0 363.181213 17.0 365.085999 17.0 485.168793 17.0 537.358398 20.0 621.442078 65.0 765.496826 17.0 934.388916 22.0 945.55542 37.0 946.535278 24.0 1107.598755 135.0 1108.589844 35.0 1210.639282 25.0 1239.638916 999.0 1240.641235 283.0 1241.685547 65.0 1242.630615 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344143 PEPMASS=1401.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1238.5252 Da; putative annotation: N/A; putative formula: C75H74N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3117:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344143 SCANS=22604 85.0317 302.0 101.026001 437.0 113.023697 618.0 119.033401 354.0 124.016502 325.0 125.023697 336.0 127.040802 586.0 138.039902 104.0 143.037399 346.0 149.042892 99.0 155.033493 134.0 161.046005 112.0 163.059692 999.0 169.0457 104.0 205.070206 457.0 211.061401 100.0 247.084396 267.0 289.0914 132.0 399.241394 100.0 527.292603 184.0 543.281372 101.0 545.302917 197.0 561.297729 104.0 707.352417 147.0 835.411621 250.0 836.413391 95.0 853.410706 211.0 963.442627 147.0 981.440613 226.0 999.469727 104.0 1023.440491 138.0 1065.457153 161.0 1083.486328 97.0 1125.471069 110.0 1151.513428 288.0 1168.51001 89.0 1170.525635 96.0 1193.540405 95.0 1194.527344 183.0 1211.529175 189.0 1253.530396 325.0 1254.602417 118.0 1255.521973 100.0 1271.589722 156.0 1295.529053 104.0 1295.575439 121.0 1313.591797 111.0 1314.585205 131.0 1355.569214 302.0 1356.588013 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344144 PEPMASS=201.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 40.0304 Da; putative annotation: N/A; putative formula: C3H4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E11_NEG:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344144 SCANS=22605 56.294399 244.0 57.033199 441.0 58.799999 276.0 59.012501 676.0 71.012604 327.0 73.028 530.0 79.272301 293.0 85.028 541.0 86.643898 251.0 87.043999 546.0 88.039001 366.0 95.049004 433.0 97.027802 323.0 97.064499 899.0 99.842903 289.0 114.9319 298.0 132.065308 698.0 141.054199 999.0 159.064407 369.0 172.456604 282.0 185.044998 812.0 185.162598 333.0 192.928802 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344145 PEPMASS=423.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 80.017 Da; putative annotation: N/A; putative formula: C5H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344145 SCANS=22606 57.033401 213.0 59.012798 340.0 62.5056 115.0 69.033699 118.0 71.012802 344.0 72.991997 528.0 73.028397 359.0 75.007698 329.0 83.049301 162.0 85.028297 373.0 87.007599 332.0 89.023201 185.0 95.049103 148.0 97.028297 203.0 99.044197 220.0 101.023201 234.0 107.049004 125.0 109.0289 119.0 109.064903 135.0 110.023903 163.0 111.007896 134.0 111.043999 150.0 112.040199 112.0 113.023003 159.0 120.667099 106.0 121.0653 136.0 123.0438 162.0 125.059799 167.0 127.039001 147.0 137.059402 130.0 139.038803 147.0 141.054794 163.0 149.059006 173.0 153.055496 153.0 160.074799 114.0 163.074799 154.0 165.089905 145.0 175.076508 139.0 189.091095 119.0 225.710495 140.0 225.731201 186.0 229.123703 154.0 243.141495 126.0 273.115692 117.0 347.125214 138.0 361.138794 208.0 377.127289 204.0 387.166412 176.0 405.132599 161.0 423.131592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344146 PEPMASS=296.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 133.065 Da; putative annotation: N/A; putative formula: C5H12NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344146 SCANS=22607 53.7939 26.0 56.114498 28.0 59.012798 69.0 61.9874 30.0 62.283001 26.0 71.012802 96.0 76.064796 27.0 76.819504 31.0 85.028297 57.0 88.039398 882.0 89.023399 386.0 89.036697 54.0 89.042397 242.0 101.0233 86.0 113.023499 45.0 115.002701 501.0 131.033905 34.0 141.018097 49.0 155.081207 41.0 155.173798 34.0 156.085007 57.0 163.060394 999.0 163.075806 45.0 173.115799 26.0 176.456604 28.0 178.965805 31.0 181.097504 676.0 185.092896 51.0 186.096298 55.0 209.127899 27.0 220.395706 78.0 232.549805 32.0 251.113998 146.0 253.118607 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344147 PEPMASS=661.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 512.1745 Da; putative annotation: N/A; putative formula: C34H28N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344147 SCANS=22608 54.465599 120.0 59.012901 463.0 63.0252 110.0 66.736397 141.0 71.012901 356.0 73.028603 155.0 89.023598 196.0 101.023499 246.0 113.023903 374.0 114.054497 161.0 116.002403 159.0 121.985802 116.0 128.034195 999.0 131.034195 288.0 137.934204 122.0 163.462296 127.0 164.433502 137.0 181.098206 116.0 209.128799 182.0 222.4319 240.0 222.4543 197.0 235.6297 137.0 291.108704 320.0 309.119507 417.0 404.015991 132.0 441.159393 437.0 532.273987 229.0 661.321106 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344148 PEPMASS=251.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 74.0053 Da; putative annotation: N/A; putative formula: CH3N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344148 SCANS=22609 59.014 56.0 61.816299 48.0 64.222099 56.0 66.090302 44.0 71.014 54.0 71.330399 47.0 85.029503 87.0 87.008904 999.0 89.024597 564.0 113.024696 57.0 127.204803 50.0 129.019394 93.0 159.029404 95.0 177.035507 542.0 200.339493 51.0 216.703506 83.0 251.046494 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344149 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 348.0849 Da; putative annotation: N/A; putative formula: C20H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344149 SCANS=22610 57.3895 188.0 59.012699 347.0 71.013 352.0 72.992104 413.0 73.028503 482.0 75.008003 281.0 78.958099 294.0 79.956398 235.0 80.875099 197.0 80.963997 363.0 83.049202 205.0 85.028603 584.0 87.007698 435.0 96.959297 233.0 97.028999 323.0 99.044197 210.0 101.023598 388.0 106.876701 211.0 109.0289 193.0 110.975304 292.0 113.023499 762.0 125.024399 196.0 129.018097 199.0 139.039597 232.0 163.061401 292.0 191.092407 399.0 205.050095 225.0 225.732407 316.0 225.753693 273.0 387.494507 205.0 468.636505 189.0 511.161011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344150 PEPMASS=191.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089414:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep3:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344150 SCANS=22611 41.003101 251.0 41.998299 94.0 43.018799 211.0 44.998001 999.0 55.0187 166.0 56.943199 77.0 57.034401 534.0 58.005798 71.0 58.958801 473.0 59.013699 700.0 69.034302 431.0 71.013496 395.0 72.992996 271.0 73.029198 545.0 75.008698 574.0 79.957397 77.0 80.964897 69.0 83.014 71.0 83.050201 115.0 85.029503 581.0 87.0084 319.0 87.044998 158.0 88.016403 133.0 97.029099 342.0 99.008698 199.0 101.024498 89.0 102.9487 963.0 104.995399 52.0 110.895302 63.0 111.008904 296.0 111.044701 86.0 113.024002 80.0 115.040199 506.0 117.018997 72.0 119.050102 101.0 129.018906 193.0 129.055893 274.0 134.914597 199.0 144.866196 63.0 145.050705 50.0 145.890701 68.0 146.898499 725.0 146.938599 179.0 146.958694 120.0 147.024704 100.0 147.0448 95.0 162.893097 585.0 190.852097 104.0 191.056 642.0 191.071594 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344151 PEPMASS=219.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 41.0139 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_66:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344151 SCANS=22612 161.095993 287.0 177.090607 47.0 177.090607 445.0 177.090607 510.0 177.092697 47.0 177.092697 496.0 177.092697 496.0 178.092102 539.0 189.0569 672.0 189.094101 518.0 189.098404 665.0 190.058701 999.0 204.112198 205.0 205.121307 611.0 219.099594 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344152 PEPMASS=597.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 338.0853 Da; putative annotation: N/A; putative formula: C15H19N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344152 SCANS=22613 55.294102 11.0 59.012901 12.0 59.1745 10.0 63.322601 10.0 70.806702 12.0 78.958099 999.0 89.023399 11.0 96.968597 528.0 113.023399 19.0 137.481293 11.0 157.013397 14.0 157.114304 10.0 174.145706 10.0 205.762802 11.0 241.011902 42.0 259.021912 485.0 303.505798 17.0 318.28299 10.0 337.078003 16.0 373.054413 69.0 417.044189 32.0 418.083496 10.0 499.132385 21.0 594.306274 11.0 597.107117 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344153 PEPMASS=178.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 43.9578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060115:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344153 SCANS=22614 91.159897 11.0 109.166603 17.0 110.032898 11.0 122.282501 14.0 129.013702 12.0 134.043594 140.0 135.018494 999.0 136.011993 43.0 136.959503 37.0 137.899399 10.0 151.008499 83.0 152.0802 51.0 153.069794 14.0 160.216293 31.0 161.2211 23.0 163.566895 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344154 PEPMASS=279.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-3-(4-piperidinyl)-1H-indole (delta mass: 62.0091 Da; putative annotation: N/A; putative formula: H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344154 SCANS=22615 85.028198 21.0 147.044098 200.0 148.955704 15.0 173.132797 120.0 174.067795 31.0 175.076004 18.0 175.112106 19.0 177.091202 86.0 179.106506 18.0 205.123001 14.0 217.123093 999.0 235.133301 15.0 261.11261 21.0 279.123901 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344155 PEPMASS=595.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 254.2276 Da; putative annotation: N/A; putative formula: C15H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098358_n:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344155 SCANS=22616 59.012299 416.0 67.882896 123.0 67.886597 133.0 71.012299 347.0 73.028 135.0 83.048698 259.0 83.512199 122.0 85.028099 306.0 87.044098 173.0 88.566597 130.0 89.022697 166.0 97.028198 148.0 97.985199 131.0 99.043999 188.0 101.023102 202.0 109.462997 122.0 111.043999 136.0 113.023003 139.0 115.0382 166.0 137.096298 192.0 139.0755 183.0 145.424896 169.0 158.713394 137.0 167.315201 134.0 171.102005 174.0 178.876694 149.0 187.096298 271.0 195.064896 246.0 209.079605 248.0 223.096802 174.0 271.229187 702.0 433.281586 618.0 585.689819 173.0 595.338928 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344156 PEPMASS=473.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 280.1113 Da; putative annotation: N/A; putative formula: C19H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344156 SCANS=22617 52.915401 141.0 53.551899 131.0 56.537102 143.0 59.012402 618.0 60.1129 171.0 62.753399 142.0 71.012299 358.0 72.991699 305.0 75.007202 625.0 79.614403 160.0 79.955704 485.0 80.963898 327.0 85.027901 999.0 87.007599 170.0 91.792603 249.0 93.929901 176.0 99.007103 206.0 113.023102 690.0 146.595001 172.0 175.0242 190.0 295.149902 233.0 297.113495 395.0 297.173615 192.0 446.078888 203.0 473.142914 332.0 473.240295 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344157 PEPMASS=463.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 96.0108 Da; putative annotation: N/A; putative formula: C7N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:4541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344157 SCANS=22618 59.012501 575.0 71.012497 310.0 75.007401 226.0 85.028099 667.0 87.007401 219.0 89.022301 203.0 91.189903 142.0 99.008003 234.0 99.1558 156.0 113.023201 739.0 135.044006 169.0 139.5298 190.0 165.054504 652.0 260.2995 162.0 287.091797 999.0 463.125397 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344158 PEPMASS=261.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 98.0226 Da; putative annotation: N/A; putative formula: C2H2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_65_EMR_04_42_DD_Hilic_neg-EMR_04_42_DD:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344158 SCANS=22619 41.999001 733.0 83.022598 41.0 84.008301 246.0 84.014603 205.0 88.040001 126.0 99.018501 133.0 101.035698 999.0 113.033897 618.0 115.001801 48.0 115.050301 72.0 127.013702 277.0 145.059906 269.0 145.072205 161.0 158.054794 225.0 171.0448 292.0 182.861694 302.0 188.064301 123.0 201.063202 158.0 204.832397 256.0 206.831207 193.0 222.852402 500.0 224.845993 436.0 231.074203 170.0 260.945892 72.0 261.164886 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344159 PEPMASS=330.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 151.0478 Da; putative annotation: N/A; putative formula: C4H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344159 SCANS=22620 55.1012 168.0 56.006199 176.0 59.013302 483.0 63.338699 167.0 65.2873 167.0 71.013397 562.0 74.153603 218.0 74.772202 182.0 85.029099 918.0 85.282898 229.0 85.516998 188.0 87.008102 254.0 89.0242 489.0 92.065697 302.0 92.070503 309.0 98.618301 181.0 99.705399 190.0 113.0243 267.0 115.047501 214.0 119.0354 311.0 123.008797 199.0 125.024696 387.0 126.325996 185.0 150.055893 240.0 151.059998 376.0 164.435394 186.0 168.006897 251.0 179.056702 999.0 216.105301 186.0 239.775497 256.0 313.113098 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344160 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 128.1444 Da; putative annotation: N/A; putative formula: C6H16N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4a-B-CC:scan:6281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344160 SCANS=22621 59.012299 706.0 62.140701 94.0 71.012299 226.0 71.364799 114.0 72.431801 105.0 79.076103 100.0 85.028198 205.0 86.991898 102.0 89.023003 226.0 96.958603 850.0 98.872803 121.0 101.022797 145.0 117.2285 121.0 119.0336 153.0 140.292603 127.0 142.9198 97.0 144.140106 125.0 158.529297 125.0 163.112198 228.0 207.102295 185.0 210.353897 121.0 259.013306 322.0 307.120392 999.0 387.100189 316.0 387.165192 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344161 PEPMASS=503.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 162.0294 Da; putative annotation: N/A; putative formula: C5H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344161 SCANS=22622 71.012802 174.0 73.038696 43.0 73.150299 35.0 74.055298 76.0 85.029701 160.0 88.090698 111.0 95.951599 85.0 113.548897 34.0 132.022095 53.0 135.0466 421.0 135.096497 27.0 136.048798 59.0 149.060303 95.0 160.014694 101.0 160.990005 43.0 161.024597 561.0 161.105804 34.0 161.167297 32.0 161.5495 47.0 161.981506 55.0 162.029404 157.0 162.139099 32.0 162.499207 50.0 178.884293 35.0 178.9328 27.0 179.033997 381.0 180.170303 29.0 221.457306 81.0 224.256302 31.0 233.042297 64.0 281.06601 145.0 323.077393 76.0 324.084808 72.0 337.565399 35.0 340.821686 72.0 340.842712 61.0 340.990509 35.0 341.088196 999.0 341.221405 102.0 341.59079 31.0 341.736511 34.0 342.091095 227.0 343.045685 73.0 343.0896 64.0 343.471802 31.0 365.087189 53.0 383.105286 69.0 420.053589 41.0 441.131012 63.0 503.1409 744.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344162 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344162 SCANS=22623 55.009399 399.0 56.0499 434.0 57.0336 602.0 59.0126 999.0 72.992302 827.0 85.028198 825.0 87.007004 647.0 97.028603 574.0 111.043098 742.0 121.065002 538.0 135.0802 655.0 137.061905 558.0 151.074097 664.0 178.289307 683.0 179.104599 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344163 PEPMASS=857.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 598.6574 Da; putative annotation: N/A; putative formula: C42H82N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:14259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344163 SCANS=22624 59.882801 45.0 67.394897 45.0 78.1166 45.0 78.958801 999.0 96.969902 96.0 152.995697 291.0 168.043198 500.0 169.046799 80.0 183.470001 48.0 214.100098 46.0 223.002106 148.0 241.012604 584.0 242.015396 83.0 255.233704 619.0 256.236511 138.0 257.241089 71.0 259.022186 57.0 279.234497 208.0 281.249298 220.0 283.262787 57.0 303.233398 121.0 304.237701 83.0 305.248413 320.0 306.253601 74.0 321.138 51.0 391.229889 90.0 463.9534 51.0 545.53717 55.0 686.319397 44.0 799.66217 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344164 PEPMASS=408.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 214.1565 Da; putative annotation: N/A; putative formula: C12H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344164 SCANS=22625 50.7742 36.0 53.219799 34.0 56.951801 37.0 59.012901 441.0 67.992897 34.0 71.0131 348.0 72.220497 34.0 73.0289 73.0 77.892601 40.0 85.0289 245.0 89.023903 200.0 91.412201 36.0 101.0242 71.0 106.497101 43.0 109.666397 41.0 110.279602 45.0 112.674797 42.0 116.952301 40.0 118.980301 48.0 132.177994 40.0 135.214096 40.0 140.072006 103.0 141.600693 36.0 171.138794 589.0 184.170395 842.0 194.103104 311.0 258.991211 46.0 269.550598 45.0 270.208191 76.0 330.228485 62.0 348.238495 999.0 372.183197 65.0 390.19809 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344165 PEPMASS=495.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 302.1887 Da; putative annotation: N/A; putative formula: C12H26N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_29:scan:3413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344165 SCANS=22626 55.678699 121.0 59.014099 221.0 60.744499 128.0 72.994499 205.0 85.028801 218.0 101.027603 124.0 113.023804 639.0 125.798103 129.0 146.412399 174.0 187.379501 135.0 193.029007 999.0 495.233185 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344166 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_132NEG:scan:4193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344166 SCANS=22627 50.1777 68.0 55.3563 56.0 56.012199 66.0 93.035103 204.0 118.402702 65.0 120.546303 55.0 120.551697 68.0 125.985802 62.0 129.014206 525.0 136.036407 61.0 136.041702 999.0 149.544495 97.0 154.858704 64.0 161.957199 67.0 172.041794 85.0 176.5298 64.0 189.0681 87.0 205.063797 89.0 206.030502 574.0 223.057297 580.0 326.22821 62.0 360.10611 672.0 430.407013 63.0 457.159302 177.0 458.134491 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344167 PEPMASS=322.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 129.9147 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC87:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344167 SCANS=22628 50.2561 61.0 50.5522 78.0 51.028702 64.0 52.133202 64.0 52.5354 59.0 55.477798 73.0 56.5812 66.0 59.0121 531.0 61.011002 81.0 61.986599 127.0 71.012199 366.0 72.601501 78.0 75.867104 89.0 79.956001 93.0 85.027901 365.0 87.007004 103.0 89.022697 197.0 91.904297 119.0 96.958702 177.0 99.007004 168.0 101.023003 132.0 110.939796 160.0 113.022903 999.0 119.034103 109.0 127.969597 105.0 134.894196 100.0 146.864899 135.0 149.059906 142.0 158.950104 168.0 164.835297 136.0 175.023407 409.0 184.673706 97.0 208.969193 175.0 236.361694 85.0 251.035294 87.0 285.990112 134.0 286.171997 99.0 286.974915 483.0 288.000397 110.0 322.949493 611.0 323.116486 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344168 PEPMASS=505.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-diphosphate (delta mass: 78.9821 Da; putative annotation: N/A; putative formula: H2NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person16_RBC_youth_NEG:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344168 SCANS=22629 158.922394 51.0 158.923904 94.0 158.9254 113.0 158.926895 93.0 158.928406 50.0 176.932297 26.0 176.934097 45.0 176.935898 52.0 176.937607 43.0 176.939407 22.0 197.081894 20.0 197.084 22.0 197.176102 45.0 197.178207 77.0 197.180298 90.0 197.182404 74.0 197.184402 42.0 272.94751 35.0 272.950897 80.0 272.954315 120.0 272.957703 126.0 272.96109 93.0 272.964508 44.0 370.930908 21.0 370.93631 23.0 386.274506 24.0 386.280212 24.0 404.096588 19.0 407.993103 156.0 407.99939 475.0 408.005615 836.0 408.01181 999.0 408.018097 838.0 408.024292 475.0 408.030487 152.0 408.979187 62.0 408.985504 166.0 408.991699 260.0 408.997986 282.0 409.004211 220.0 409.010498 125.0 409.016693 55.0 409.02301 26.0 481.979614 22.0 481.98761 21.0 484.082092 20.0 484.09021 38.0 484.098206 47.0 484.106293 41.0 484.114288 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344169 PEPMASS=441.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 221.0476 Da; putative annotation: N/A; putative formula: C14H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:97 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344169 SCANS=22630 59.013302 97.0 60.7351 16.0 71.013397 23.0 83.013603 13.0 89.0243 127.0 100.040398 139.0 101.024597 341.0 107.401497 11.0 119.035599 999.0 120.762001 12.0 120.766998 12.0 142.051697 113.0 153.031296 16.0 154.051804 62.0 160.062302 30.0 166.051804 14.0 184.062195 56.0 202.073303 49.0 220.083801 580.0 285.111786 16.0 287.089813 17.0 345.132202 144.0 405.117706 23.0 405.153687 82.0 441.100494 12.0 441.130402 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344170 PEPMASS=219.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 27.986 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344170 SCANS=22631 44.995499 856.0 54.848701 856.0 55.013199 856.0 57.035999 999.0 59.006699 999.0 68.996498 856.0 70.992897 999.0 73.025002 999.0 85.022202 999.0 90.992401 856.0 116.952202 856.0 119.015999 856.0 123.012299 856.0 131.003296 856.0 138.973907 856.0 143.895905 856.0 158.591095 856.0 203.041107 856.0 219.177704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344171 PEPMASS=681.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 502.3306 Da; putative annotation: N/A; putative formula: C31H42N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098421_n:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344171 SCANS=22632 58.295101 270.0 59.012402 702.0 63.776901 288.0 71.012398 568.0 89.023003 999.0 101.023003 443.0 119.033699 656.0 166.702896 303.0 179.055099 499.0 179.069107 364.0 184.083298 309.0 193.083893 540.0 209.079102 614.0 313.236511 480.0 643.642883 392.0 665.775818 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344172 PEPMASS=273.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:71 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344172 SCANS=22633 54.241199 17.0 57.033199 34.0 59.012501 176.0 62.618698 14.0 69.369904 40.0 69.374001 57.0 71.012497 76.0 72.991898 23.0 73.028099 42.0 78.957703 22.0 79.956001 49.0 80.963799 186.0 82.959702 21.0 83.012398 32.0 85.028099 212.0 87.007401 18.0 87.364197 16.0 92.232597 18.0 95.048698 39.0 96.775597 22.0 96.780899 28.0 96.9524 38.0 96.958801 999.0 96.9636 16.0 97.027802 27.0 101.023399 86.0 101.768501 16.0 123.0439 18.0 131.0336 123.0 143.409607 18.0 143.908707 19.0 152.984604 27.0 175.060104 116.0 193.070801 505.0 212.858902 18.0 241.001694 70.0 248.991394 16.0 259.18869 17.0 273.028412 714.0 273.058197 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344173 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 152.0836 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344173 SCANS=22634 58.005901 77.0 59.013699 525.0 63.677299 71.0 69.0345 115.0 71.013603 87.0 74.434502 68.0 75.082802 87.0 75.7817 79.0 81.746002 81.0 83.050102 226.0 83.415001 74.0 93.0345 86.0 96.378403 74.0 108.197601 86.0 109.065598 112.0 111.044998 116.0 114.031998 350.0 123.081802 109.0 125.097099 208.0 161.097107 313.0 169.087006 627.0 173.475906 92.0 177.128799 123.0 179.107697 205.0 181.086807 97.0 205.086899 175.0 221.117996 228.0 223.061005 102.0 223.097702 591.0 239.128906 352.0 241.108307 999.0 280.592285 94.0 283.11911 173.0 301.129608 885.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344174 PEPMASS=169.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.0901 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16500_NEG:scan:3806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344174 SCANS=22635 83.049698 37.0 92.995399 110.0 93.009003 63.0 99.022598 17.0 103.8106 17.0 104.994797 20.0 107.086403 23.0 114.009598 153.0 119.3815 18.0 120.990601 122.0 123.081497 111.0 124.0112 19.0 124.369003 18.0 125.007004 190.0 125.024399 19.0 125.061096 64.0 125.097198 999.0 125.106499 33.0 128.995895 65.0 129.015594 35.0 140.058105 16.0 140.996796 40.0 141.020798 380.0 141.091904 27.0 142.0047 201.0 148.985306 32.0 149.002701 21.0 150.988602 147.0 153.006393 89.0 154.0103 586.0 167.594299 19.0 168.991592 348.0 169.015503 478.0 169.033005 128.0 169.049698 24.0 169.087006 582.0 169.122696 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344175 PEPMASS=150.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 61.0305 Da; putative annotation: N/A; putative formula: C5H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344175 SCANS=22636 55.017601 40.0 59.0126 509.0 66.008598 20.0 66.0336 59.0 67.017799 30.0 70.681503 41.0 70.684898 17.0 71.012604 999.0 71.016602 32.0 72.991798 25.0 73.028198 78.0 80.049301 193.0 81.033096 26.0 83.012497 51.0 85.028198 85.0 87.007301 30.0 89.023201 271.0 91.201302 14.0 99.007896 16.0 101.023201 378.0 108.044296 209.0 108.573303 16.0 113.023399 23.0 119.033401 28.0 120.044197 246.0 131.033707 20.0 133.014099 72.0 150.042297 19.0 150.054794 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344176 PEPMASS=603.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 428.3645 Da; putative annotation: N/A; putative formula: C29H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344176 SCANS=22637 59.012199 313.0 59.354698 105.0 71.0121 262.0 72.991501 205.0 75.007202 428.0 85.028 719.0 87.007103 119.0 91.985603 107.0 99.007103 316.0 112.9842 164.0 113.022797 999.0 117.0177 145.0 117.308701 100.0 129.018295 155.0 134.452805 127.0 143.460205 138.0 153.909607 117.0 163.075195 767.0 175.023895 224.0 345.244202 147.0 347.590088 147.0 427.357697 245.0 467.316589 518.0 570.182312 129.0 603.393494 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344177 PEPMASS=863.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 360.0762 Da; putative annotation: N/A; putative formula: C18H17O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_55:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344177 SCANS=22638 161.043594 648.0 179.056396 544.0 341.104614 318.0 341.104614 414.0 341.107605 388.0 341.110504 422.0 425.122986 574.0 425.126312 555.0 425.280212 130.0 444.137695 292.0 503.146393 414.0 503.153503 359.0 503.157104 437.0 503.730988 329.0 545.172302 544.0 545.176025 411.0 587.172913 311.0 587.176819 229.0 587.180603 314.0 605.183899 344.0 605.672607 181.0 665.185913 622.0 665.198181 999.0 665.2146 451.0 665.218689 411.0 702.184509 233.0 707.211914 174.0 707.216125 418.0 707.228821 311.0 708.226318 311.0 708.712585 44.0 749.237427 514.0 827.252686 699.0 863.224304 422.0 863.233704 329.0 863.233704 422.0 863.233704 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344178 PEPMASS=976.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 827.257 Da; putative annotation: N/A; putative formula: C31H41N9O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344178 SCANS=22639 71.012802 560.0 73.575798 170.0 75.181 164.0 76.8685 165.0 83.890701 165.0 85.028603 193.0 87.662102 154.0 89.0233 307.0 101.023499 464.0 105.864098 145.0 113.023598 999.0 128.0345 356.0 131.033997 316.0 142.238297 158.0 147.604401 159.0 149.976807 170.0 198.044205 194.0 221.338104 273.0 433.385101 178.0 514.156372 265.0 580.168518 226.0 646.2005 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344179 PEPMASS=458.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 117.043 Da; putative annotation: N/A; putative formula: C4H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344179 SCANS=22640 59.013 334.0 71.013 127.0 74.023804 257.0 85.028603 135.0 89.023399 326.0 101.0233 150.0 113.023102 117.0 116.034599 999.0 116.927696 273.0 119.034302 131.0 128.034698 552.0 129.018997 184.0 146.045105 306.0 149.097504 87.0 167.020599 363.0 170.492905 131.0 174.076797 266.0 177.041199 113.0 200.056702 331.0 201.062195 83.0 237.061295 336.0 247.865906 89.0 250.455795 99.0 424.975098 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344180 PEPMASS=364.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 275.1011 Da; putative annotation: N/A; putative formula: C11H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344180 SCANS=22641 58.005402 139.0 58.0056 171.0 58.005798 126.0 59.013 128.0 59.013199 227.0 59.013401 310.0 59.013599 257.0 59.013802 152.0 71.012703 115.0 71.013 363.0 71.013199 685.0 71.013496 999.0 71.013802 909.0 71.014099 561.0 71.014397 239.0 72.992302 171.0 72.992599 289.0 72.992897 362.0 72.993202 271.0 72.9935 154.0 79.957397 112.0 84.044899 149.0 84.045197 236.0 84.045601 250.0 84.045998 166.0 85.0289 121.0 85.029297 188.0 85.029701 190.0 85.030098 123.0 89.023903 191.0 89.0243 280.0 89.024696 255.0 89.025101 157.0 101.023399 160.0 101.023903 275.0 101.0243 359.0 101.024803 281.0 101.025299 164.0 113.023903 110.0 113.024498 129.0 119.034401 114.0 119.035004 142.0 184.060593 161.0 184.061798 190.0 184.063004 136.0 364.119995 207.0 364.123291 327.0 364.126587 343.0 364.129913 228.0 364.133209 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344181 PEPMASS=255.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 59.008 Da; putative annotation: N/A; putative formula: HN3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344181 SCANS=22642 78.957703 87.0 90.984703 112.0 91.7985 10.0 144.868698 368.0 153.000107 11.0 156.912201 22.0 167.016205 22.0 168.024399 15.0 181.032196 78.0 195.048096 104.0 195.065308 11.0 196.055695 999.0 197.062897 17.0 198.905594 13.0 211.0793 334.0 218.868103 86.0 219.844406 11.0 227.034805 13.0 236.841599 60.0 236.879105 45.0 255.029694 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344182 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 192.0788 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344182 SCANS=22643 57.033401 285.0 59.012798 664.0 69.033302 226.0 71.012802 368.0 72.992104 999.0 73.028603 698.0 75.007698 604.0 83.012604 291.0 85.028297 406.0 87.007896 596.0 87.044197 235.0 95.049301 199.0 97.028397 435.0 99.007599 249.0 99.0438 410.0 101.023201 354.0 109.028198 267.0 109.064903 277.0 111.007599 212.0 111.043999 317.0 113.0233 274.0 115.038696 266.0 121.064903 304.0 123.0439 367.0 125.023399 268.0 125.0597 287.0 127.0392 239.0 135.080795 241.0 137.060104 269.0 139.039307 197.0 149.059906 195.0 151.039093 245.0 151.075394 254.0 153.054901 264.0 163.075394 236.0 165.054794 216.0 167.069901 207.0 175.075607 196.0 177.091293 202.0 179.070801 267.0 181.086197 194.0 189.091904 273.0 191.071106 282.0 205.0867 233.0 219.129105 607.0 219.155304 227.0 231.101593 202.0 335.11319 202.0 429.135315 607.0 429.176086 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344183 PEPMASS=427.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 248.1055 Da; putative annotation: N/A; putative formula: C7H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344183 SCANS=22644 59.012299 459.0 62.333 79.0 64.746597 87.0 71.012199 228.0 73.028099 116.0 78.888802 88.0 78.919701 101.0 83.012199 115.0 85.027901 181.0 89.022903 144.0 99.920502 89.0 101.023003 355.0 103.306297 108.0 170.428894 99.0 189.055206 674.0 203.071396 132.0 250.084793 155.0 265.109192 516.0 306.434601 103.0 412.138214 124.0 423.275604 112.0 427.162201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344184 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 57.9265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096888_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344184 SCANS=22645 57.033199 128.0 57.412701 96.0 59.012402 652.0 61.986801 118.0 65.242599 108.0 66.204498 93.0 69.032997 136.0 71.012299 590.0 72.9916 573.0 73.028 541.0 75.004402 92.0 75.007401 999.0 75.524498 98.0 80.915298 196.0 83.012199 119.0 85.027901 529.0 87.0075 270.0 89.022697 237.0 95.012398 172.0 96.958603 262.0 101.022903 322.0 110.924797 196.0 113.023003 737.0 117.3368 115.0 129.018204 220.0 131.033401 196.0 138.919907 492.0 139.049896 855.0 148.073502 104.0 149.044296 717.0 161.980896 391.0 164.926102 177.0 207.033401 184.0 207.050293 574.0 207.087204 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344185 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 159.9794 Da; putative annotation: N/A; putative formula: C8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:6228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344185 SCANS=22646 54.737499 55.0 59.259998 64.0 67.298599 64.0 69.2118 57.0 71.013 85.0 71.310204 53.0 73.028999 92.0 86.983902 67.0 92.168999 65.0 92.862602 62.0 101.024002 80.0 108.261902 72.0 115.664597 66.0 120.598701 69.0 131.145096 72.0 131.580597 74.0 133.414993 66.0 137.0242 70.0 137.636093 69.0 149.564804 76.0 161.024307 107.0 161.081696 489.0 163.040207 68.0 178.998703 68.0 189.019394 76.0 191.019501 88.0 191.035294 102.0 191.056305 219.0 193.014008 461.0 194.017502 98.0 205.050903 217.0 209.030197 124.0 217.014603 106.0 218.993393 999.0 219.997406 149.0 233.505402 78.0 249.040405 171.0 251.019501 604.0 261.003906 243.0 293.030212 151.0 337.019714 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344186 PEPMASS=302.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 120.0424 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_6:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344186 SCANS=22647 71.009598 229.0 99.0513 107.0 100.035004 76.0 111.050697 26.0 112.034897 13.0 117.061203 83.0 118.045303 14.0 129.060303 13.0 131.039902 10.0 140.065201 35.0 157.091003 15.0 182.085602 215.0 186.117096 141.0 200.095993 92.0 201.079697 42.0 212.095398 102.0 213.079697 10.0 218.105804 11.0 240.126404 113.0 258.136505 63.0 284.114899 999.0 285.118011 35.0 302.124786 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344187 PEPMASS=793.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 632.2915 Da; putative annotation: N/A; putative formula: C28H40N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344187 SCANS=22648 55.0182 65.0 57.033699 61.0 59.012901 162.0 60.2742 46.0 71.012901 185.0 72.992401 75.0 73.028397 78.0 77.504501 53.0 79.0186 74.0 83.012901 157.0 83.201103 49.0 84.021202 58.0 85.028702 117.0 89.023399 451.0 89.882202 49.0 94.595901 49.0 97.028503 138.0 99.007797 270.0 99.044701 59.0 101.023499 64.0 113.023499 999.0 114.031303 102.0 115.039299 86.0 125.0233 76.0 129.018494 168.0 143.034302 274.0 166.289993 49.0 171.066406 62.0 173.045593 188.0 218.5849 54.0 219.154495 120.0 219.180496 163.0 259.10849 60.0 401.352112 48.0 543.065186 53.0 581.816406 51.0 673.177307 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344188 PEPMASS=439.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 70.0332 Da; putative annotation: N/A; putative formula: C4H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344188 SCANS=22649 53.729301 247.0 57.033501 378.0 59.012798 972.0 69.033699 323.0 71.012901 368.0 72.991997 999.0 73.028503 537.0 74.016403 251.0 74.069702 285.0 74.072304 250.0 79.956299 258.0 80.964104 550.0 81.033302 263.0 85.028503 919.0 87.007698 706.0 87.044098 400.0 89.023399 247.0 96.959 452.0 97.269501 242.0 98.024002 295.0 99.007698 490.0 99.0438 239.0 101.0233 450.0 111.044197 510.0 112.039497 452.0 113.0233 527.0 116.927498 750.0 121.064796 338.0 124.039902 257.0 125.023399 340.0 127.038803 377.0 133.065201 325.0 135.080597 242.0 137.060196 368.0 161.096405 262.0 163.075897 393.0 175.112396 303.0 177.054901 263.0 177.091599 303.0 187.112198 308.0 203.107605 257.0 207.065399 244.0 209.922394 301.0 209.932205 575.0 229.123596 355.0 231.1017 316.0 247.133698 311.0 303.508606 349.0 397.1138 363.0 423.093414 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344189 PEPMASS=460.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 281.0564 Da; putative annotation: N/A; putative formula: C11H12N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344189 SCANS=22650 59.013401 28.0 60.095001 21.0 61.821098 27.0 63.962002 39.0 71.013702 69.0 72.016998 28.0 73.029297 73.0 78.854202 25.0 78.982101 26.0 78.985901 313.0 87.008598 43.0 89.024399 730.0 90.027603 125.0 92.064102 33.0 97.029297 57.0 101.0243 179.0 102.027702 59.0 108.8573 32.0 113.024498 34.0 119.034798 69.0 119.317902 32.0 143.034897 88.0 144.037994 68.0 161.045303 208.0 162.049103 97.0 165.197296 26.0 168.760605 28.0 179.056396 66.0 180.059006 61.0 189.040604 38.0 190.042999 33.0 208.008698 60.0 208.028397 999.0 221.065598 145.0 222.070496 122.0 249.063095 31.0 250.064407 54.0 251.078598 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344190 PEPMASS=221.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 6.0714 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:154_p13_120min_VM_UR_Claudia_r1_DDA_NEG:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344190 SCANS=22651 55.181499 298.0 55.184101 583.0 55.187401 958.0 55.195099 700.0 55.1987 880.0 55.204102 398.0 55.207298 750.0 55.2104 432.0 55.213799 999.0 55.2173 896.0 55.222099 441.0 55.229401 285.0 55.232601 571.0 55.2374 514.0 55.241001 475.0 55.2444 319.0 55.2481 454.0 55.250999 391.0 55.253502 297.0 55.258301 506.0 55.2663 312.0 55.270199 364.0 55.278301 399.0 55.282398 342.0 70.879303 433.0 70.882797 377.0 70.891098 312.0 70.897202 585.0 70.908798 442.0 70.918098 568.0 70.9356 302.0 70.9534 494.0 70.961197 326.0 85.269096 288.0 85.275299 569.0 94.383102 326.0 94.388496 285.0 94.403297 303.0 94.414597 319.0 94.431503 290.0 94.469498 308.0 120.272202 290.0 131.847794 285.0 131.921204 302.0 196.912704 336.0 196.944794 282.0 197.004395 362.0 197.0271 287.0 197.072296 301.0 200.193802 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344191 PEPMASS=820.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 652.4555 Da; putative annotation: N/A; putative formula: C38H68O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344191 SCANS=22652 71.048599 20.0 83.0485 130.0 85.027802 20.0 97.064301 369.0 107.084999 14.0 109.064301 52.0 110.059502 15.0 112.075302 39.0 123.079597 16.0 124.075302 29.0 125.095802 22.0 126.054703 51.0 128.070206 276.0 139.074997 15.0 139.111404 19.0 140.070099 22.0 149.132401 29.0 150.054993 35.0 156.065506 23.0 162.091293 19.0 166.049698 41.0 167.057495 471.0 168.065399 999.0 176.070801 17.0 178.086502 58.0 180.102005 45.0 190.122604 69.0 198.112701 66.0 208.133698 31.0 216.101807 22.0 224.165604 13.0 232.133102 41.0 234.113602 46.0 237.186005 87.0 246.185501 14.0 250.144394 51.0 252.124298 30.0 260.129395 20.0 268.155212 153.0 278.140411 24.0 290.176392 26.0 308.187714 84.0 317.248901 51.0 334.202087 22.0 590.44043 15.0 634.432922 37.0 732.512573 14.0 758.521423 18.0 776.532227 108.0 820.518616 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344192 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Oxomorphine (delta mass: 42.9999 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P58:scan:28871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344192 SCANS=22653 171.020203 100.0 178.099106 500.0 203.119095 929.0 239.042007 829.0 240.047897 729.0 295.949188 100.0 298.118195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344193 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344193 SCANS=22654 52.8634 11.0 53.5084 10.0 57.576099 10.0 68.992699 13.0 69.908302 13.0 123.203003 12.0 131.173996 14.0 137.059494 37.0 146.036102 18.0 152.8927 17.0 161.023895 35.0 161.059494 47.0 162.031494 18.0 163.039398 85.0 165.055099 16.0 177.017899 64.0 177.752106 14.0 187.383194 12.0 190.009293 25.0 190.026398 423.0 193.049896 21.0 203.034698 70.0 205.049896 999.0 218.904404 21.0 221.117798 24.0 223.779297 13.0 242.417206 13.0 251.160706 12.0 265.071503 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344194 PEPMASS=493.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 300.2754 Da; putative annotation: N/A; putative formula: C17H36N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:5061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344194 SCANS=22655 59.012299 11.0 134.036102 641.0 149.059601 317.0 160.015594 148.0 175.0392 683.0 193.049896 999.0 221.044495 10.0 255.233002 14.0 493.3172 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344195 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344195 SCANS=22656 57.0336 364.0 59.012901 855.0 69.033501 250.0 71.012703 386.0 72.992104 979.0 73.028397 999.0 75.007896 540.0 83.049004 243.0 85.028397 620.0 87.007896 726.0 87.044197 264.0 89.023499 228.0 95.049103 353.0 97.028397 531.0 99.0075 247.0 99.043999 449.0 101.0233 313.0 107.0494 240.0 109.028702 242.0 109.0653 237.0 111.044098 393.0 113.023499 272.0 115.0392 317.0 121.065102 348.0 123.044403 496.0 125.023598 315.0 125.0597 479.0 127.039101 352.0 135.080307 291.0 137.059799 368.0 139.039093 359.0 139.075195 272.0 141.054993 271.0 149.060104 310.0 149.096405 224.0 151.075607 273.0 153.054993 223.0 163.075699 280.0 165.055298 312.0 165.091293 259.0 167.070496 246.0 179.070297 306.0 191.070694 333.0 193.086197 239.0 205.085403 237.0 218.839401 823.0 311.112488 222.0 355.140106 290.0 387.118011 909.0 387.176788 735.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344196 PEPMASS=240.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 62.9875 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_E1_603:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344196 SCANS=22657 50.7187 24.0 54.431099 27.0 57.034 36.0 59.013 185.0 59.069 26.0 63.256302 28.0 69.033997 62.0 71.013298 86.0 71.449303 31.0 73.0289 317.0 75.008102 207.0 84.008598 103.0 85.029099 76.0 87.008202 496.0 87.499802 30.0 93.904099 31.0 96.146301 32.0 97.029198 95.0 98.024399 352.0 99.008598 201.0 101.024399 94.0 104.5802 31.0 108.088997 31.0 113.024399 82.0 114.0196 454.0 115.040001 104.0 116.035599 52.0 117.018898 41.0 129.019394 90.0 131.035004 112.0 132.030106 172.0 159.0298 999.0 172.967606 48.0 177.040207 51.0 216.665894 37.0 240.028 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344197 PEPMASS=602.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 423.2509 Da; putative annotation: N/A; putative formula: C19H34N7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344197 SCANS=22658 157.100296 13.0 186.160797 13.0 229.153397 12.0 290.183899 11.0 292.207611 37.0 334.180695 15.0 334.210785 47.0 335.221405 12.0 370.20459 10.0 372.235291 13.0 376.242706 10.0 440.255188 999.0 441.256287 116.0 441.284485 25.0 452.256104 32.0 482.26709 177.0 483.274994 58.0 494.247314 15.0 494.290985 18.0 510.696991 12.0 512.279297 928.0 513.28479 87.0 524.271301 108.0 524.314697 32.0 525.253174 12.0 542.283813 114.0 548.287781 42.0 554.312012 12.0 566.292175 24.0 584.288208 29.0 584.333984 13.0 602.235901 13.0 602.279785 47.0 602.320374 99.0 602.344788 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344198 PEPMASS=366.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indolelactic acid (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344198 SCANS=22659 59.013901 290.0 59.016998 10.0 71.013901 101.0 72.993202 26.0 75.008698 33.0 85.029404 28.0 87.009102 12.0 89.024399 37.0 101.024597 42.0 113.024498 19.0 116.050598 157.0 119.034897 13.0 128.050705 45.0 130.066299 56.0 140.050095 12.0 142.066299 999.0 158.061203 105.0 186.056198 356.0 204.066696 196.0 246.076202 14.0 366.119385 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344199 PEPMASS=1011.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 346.0877 Da; putative annotation: N/A; putative formula: C18H18O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_48_pellet-9d_4_IR02_NA_050:scan:5865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344199 SCANS=22660 71.013397 191.0 85.029297 156.0 87.618896 69.0 88.355698 74.0 94.748703 68.0 113.024597 999.0 130.193207 72.0 134.286102 74.0 153.017395 106.0 161.045807 110.0 165.016907 372.0 207.026993 122.0 228.138794 75.0 233.060806 82.0 243.047195 91.0 255.047897 359.0 297.060699 102.0 310.354614 89.0 314.583588 80.0 345.08139 587.0 363.0914 83.0 525.148315 215.0 530.851318 72.0 687.200623 314.0 849.24707 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344200 PEPMASS=383.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 250.1934 Da; putative annotation: N/A; putative formula: C16H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344200 SCANS=22661 57.034302 25.0 59.009899 31.0 59.0135 379.0 71.012802 135.0 99.080498 75.0 101.059601 59.0 108.021698 19.0 112.9842 21.0 119.049202 30.0 145.029694 20.0 163.0392 34.0 165.127808 161.0 166.130798 22.0 167.106796 29.0 171.102203 31.0 209.117905 107.0 221.117996 33.0 223.2052 20.0 237.149506 44.0 249.186005 663.0 250.189499 129.0 259.206787 21.0 261.186096 26.0 263.129913 46.0 267.197998 55.0 275.164886 29.0 277.216888 88.0 279.197815 32.0 281.139801 198.0 282.142609 40.0 283.171997 45.0 291.196991 31.0 293.176086 999.0 294.179413 202.0 295.178497 29.0 303.196503 62.0 305.176086 78.0 306.178497 19.0 307.191193 18.0 321.208099 190.0 322.210388 48.0 339.218811 291.0 340.223206 67.0 341.174988 29.0 341.21521 24.0 347.186615 64.0 365.196899 827.0 366.2005 207.0 367.202911 38.0 383.204712 769.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344201 PEPMASS=809.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 144.0175 Da; putative annotation: N/A; putative formula: C9H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344201 SCANS=22662 58.1348 16.0 59.0131 70.0 60.661999 13.0 71.013397 142.0 72.992599 28.0 85.009804 100.0 85.029099 56.0 89.0242 75.0 90.058197 18.0 95.013901 30.0 95.050301 97.0 101.024498 86.0 113.0243 118.0 115.020798 20.0 119.034599 29.0 125.024101 19.0 127.020897 40.0 133.029907 88.0 134.037704 21.0 135.045197 408.0 137.024002 31.0 145.031494 29.0 146.943497 19.0 149.060699 72.0 157.031296 25.0 157.0504 35.0 161.012405 31.0 161.024597 400.0 177.055893 135.0 179.034897 229.0 187.041595 31.0 203.017593 18.0 205.031097 29.0 206.042694 17.0 221.045502 61.0 247.041504 17.0 298.038086 18.0 308.751892 16.0 315.087891 19.0 323.519104 19.0 345.098907 28.0 481.133392 25.0 809.233215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344202 PEPMASS=758.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 556.4547 Da; putative annotation: N/A; putative formula: C34H60N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run468:scan:4294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344202 SCANS=22663 89.0243 49.0 90.027702 11.0 101.024498 33.0 110.722 11.0 113.024498 18.0 119.035004 44.0 127.996597 10.0 141.891693 12.0 147.208801 11.0 148.509796 11.0 164.753296 14.0 173.495193 30.0 179.056198 24.0 185.341202 15.0 202.078796 577.0 202.095993 32.0 202.101196 60.0 214.760498 14.0 225.222397 19.0 226.225601 17.0 241.582108 15.0 252.880707 14.0 257.067902 15.0 278.24939 20.0 293.055389 14.0 297.262604 14.0 311.127014 15.0 331.193207 14.0 444.533508 16.0 461.345612 14.0 494.933685 18.0 533.475586 30.0 534.47937 44.0 552.490295 32.0 636.062378 15.0 652.312683 17.0 712.53833 37.0 713.541077 37.0 714.543213 999.0 714.600281 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344203 PEPMASS=576.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 5-phosphate (delta mass: 347.1207 Da; putative annotation: N/A; putative formula: C19H17N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344203 SCANS=22664 78.958397 21.0 96.968803 74.0 192.991394 11.0 210.997498 18.0 229.009903 211.0 346.022614 14.0 346.054596 999.0 576.070312 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344204 PEPMASS=439.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040"" (delta mass: 67.9839 Da; putative annotation: N/A; putative formula: C2N2O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-00031_NEG:scan:3512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344204 SCANS=22665 80.310501 18.0 96.374802 19.0 104.493103 18.0 117.937798 16.0 123.008797 29.0 156.505798 15.0 158.382797 15.0 191.071198 22.0 204.785706 17.0 205.0504 98.0 205.460495 17.0 208.952393 48.0 235.061493 19.0 243.284393 17.0 261.473511 17.0 327.123291 30.0 327.144714 17.0 350.977814 16.0 356.089691 206.0 371.086395 38.0 371.113403 999.0 371.134186 12.0 378.046692 15.0 378.071808 305.0 393.09549 150.0 424.064697 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344205 PEPMASS=202.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 67.052 Da; putative annotation: N/A; putative formula: C3H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344205 SCANS=22666 57.033699 33.0 59.013 28.0 71.0131 226.0 72.992401 38.0 75.008102 158.0 78.958603 11.0 84.044998 15.0 85.029099 30.0 87.008301 23.0 88.039902 80.0 88.987602 49.0 89.024002 58.0 96.969299 68.0 97.029297 13.0 99.0084 12.0 100.0401 416.0 101.024101 11.0 101.043602 23.0 105.019096 118.0 112.040398 42.0 112.076698 25.0 113.035698 15.0 114.019699 32.0 115.003601 23.0 117.019402 18.0 118.051003 27.0 128.071594 12.0 129.019302 149.0 130.050903 173.0 131.046097 44.0 131.054199 11.0 132.030304 38.0 135.029907 999.0 136.033096 33.0 140.071594 20.0 158.082199 61.0 185.056503 11.0 202.072006 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344206 PEPMASS=546.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 245.9605 Da; putative annotation: N/A; putative formula: C5H11O3PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S097:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344206 SCANS=22667 100.041298 173.0 101.027 117.0 113.026299 737.0 138.974396 961.0 165.111404 150.0 175.024994 924.0 180.987305 313.0 198.997498 657.0 282.031494 587.0 300.039612 401.0 458.049286 997.0 458.072815 249.0 460.08429 999.0 503.204498 784.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344207 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 15.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S016:scan:11933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344207 SCANS=22668 118.030998 639.0 134.058701 681.0 162.026199 250.0 162.057693 999.0 163.061005 991.0 176.077393 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344208 PEPMASS=489.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 294.0048 Da; putative annotation: N/A; putative formula: C13H14P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_108NEG:scan:5233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344208 SCANS=22669 63.819901 75.0 67.564903 84.0 68.742104 66.0 71.014297 177.0 72.903801 74.0 72.9935 95.0 75.009102 195.0 76.861397 73.0 79.6996 68.0 82.150703 74.0 85.030098 318.0 86.033401 103.0 87.009399 162.0 89.0252 90.0 95.014503 145.0 98.939697 69.0 99.009499 136.0 103.004601 96.0 113.021599 91.0 113.025497 999.0 114.028801 225.0 129.020493 122.0 171.401703 79.0 175.026398 260.0 177.042404 646.0 178.045395 233.0 193.036606 164.0 195.053299 709.0 196.056198 314.0 214.322098 78.0 231.778 78.0 266.017395 133.0 267.020599 269.0 268.015686 130.0 269.018005 174.0 282.070709 80.0 291.997101 107.0 293.000488 139.0 313.167389 97.0 489.062012 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344209 PEPMASS=449.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 272.1407 Da; putative annotation: N/A; putative formula: C17H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344209 SCANS=22670 57.033401 614.0 59.012798 951.0 68.9944 398.0 71.012703 405.0 72.992104 544.0 73.028297 366.0 75.007698 265.0 83.049004 586.0 85.028297 518.0 87.0075 481.0 87.044197 302.0 97.027901 386.0 97.064903 266.0 99.007797 999.0 109.065102 352.0 111.0439 292.0 111.080597 274.0 112.984398 675.0 113.023201 282.0 113.059898 208.0 117.017998 306.0 123.044601 281.0 123.080101 275.0 125.059402 350.0 137.059402 371.0 139.074997 218.0 149.059402 250.0 149.096298 256.0 151.074493 238.0 153.054199 295.0 153.090302 240.0 153.126801 225.0 165.0914 355.0 205.122192 245.0 215.128693 581.0 218.7164 774.0 289.144287 333.0 297.14801 371.0 301.181 240.0 329.175415 243.0 333.132599 223.0 351.141693 641.0 381.191986 635.0 383.207001 320.0 385.162811 564.0 403.171692 547.0 405.187195 322.0 449.011902 332.0 449.174805 203.0 449.223114 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344210 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 28.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_033:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344210 SCANS=22671 50.080502 469.0 57.034801 504.0 59.013901 999.0 71.014198 520.0 72.993103 697.0 85.028603 662.0 87.009903 489.0 178.292892 935.0 203.108902 711.0 344.229492 460.0 351.063904 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344211 PEPMASS=273.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 103.0118 Da; putative annotation: N/A; putative formula: HN5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344211 SCANS=22672 59.012501 15.0 70.995796 16.0 79.955902 13.0 125.0382 12.0 141.032593 37.0 143.048294 12.0 145.027893 19.0 158.036499 10.0 161.023193 16.0 169.028107 52.0 170.035995 395.0 171.043503 49.0 173.0233 10.0 174.031006 15.0 185.022903 14.0 185.059006 15.0 187.038696 63.0 189.0186 12.0 189.054596 12.0 197.023499 56.0 201.018494 11.0 201.054596 19.0 212.047195 14.0 213.019699 11.0 214.026001 82.0 217.013306 12.0 228.042007 31.0 229.049896 225.0 245.008301 10.0 273.007294 39.0 273.040192 999.0 273.138702 13.0 273.170685 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344212 PEPMASS=412.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 230.1311 Da; putative annotation: N/A; putative formula: C15H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:16255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344212 SCANS=22673 110.024002 15.0 137.009796 23.0 137.025803 14.0 176.070404 19.0 185.148605 13.0 205.079697 16.0 205.119705 14.0 206.0802 56.0 223.084595 11.0 229.123795 254.0 230.126694 18.0 232.061203 33.0 232.076599 17.0 233.064896 15.0 280.132385 20.0 298.145294 197.0 350.182587 14.0 350.214294 36.0 376.210907 24.0 394.20401 999.0 394.246887 53.0 394.796112 25.0 395.206787 116.0 412.215088 434.0 412.248413 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344213 PEPMASS=319.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 129.0903 Da; putative annotation: N/A; putative formula: C5H11N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344213 SCANS=22674 59.014099 41.0 84.045799 26.0 89.024597 11.0 101.024696 12.0 102.056503 469.0 124.041 25.0 128.035904 949.0 128.048996 25.0 132.046204 38.0 144.046204 79.0 146.0466 999.0 146.061798 603.0 162.056702 25.0 171.057404 17.0 172.041199 297.0 189.067795 258.0 190.051804 313.0 213.104706 37.0 257.094604 39.0 275.105011 198.0 301.084015 68.0 319.095398 378.0 319.139709 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344214 PEPMASS=457.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 198.1376 Da; putative annotation: N/A; putative formula: C10H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:16_20230602133230:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344214 SCANS=22675 64.712196 26.0 79.492401 34.0 100.511101 27.0 107.493896 36.0 112.096199 32.0 115.0868 52.0 116.071198 140.0 127.0504 106.0 128.0345 999.0 130.086502 390.0 141.103195 31.0 166.086594 54.0 169.802994 31.0 180.102005 66.0 197.129395 559.0 198.758301 27.0 209.092804 97.0 215.139404 55.0 241.119293 925.0 241.922195 28.0 253.080704 27.0 457.265015 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344215 PEPMASS=173.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 24.0102 Da; putative annotation: N/A; putative formula: CN2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344215 SCANS=22676 51.923 32.0 59.012402 142.0 59.687801 31.0 61.986801 37.0 62.400799 27.0 67.028801 184.0 68.049202 382.0 71.012497 184.0 80.049202 146.0 85.039299 588.0 85.9272 30.0 87.007698 53.0 89.040802 36.0 96.043999 79.0 98.059998 75.0 99.007797 47.0 103.194397 38.0 111.043701 165.0 112.986702 65.0 113.023201 137.0 128.1064 32.0 130.086197 193.0 131.036499 999.0 142.997498 139.0 155.0345 54.0 172.097397 38.0 172.141403 70.0 173.043793 45.0 173.056503 193.0 173.080994 135.0 173.117798 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344216 PEPMASS=143.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 9.9834 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344216 SCANS=22677 55.017799 641.0 56.435902 369.0 58.028702 432.0 59.278198 387.0 59.396702 329.0 71.012802 863.0 72.991997 445.0 79.022697 360.0 79.650299 335.0 86.023499 561.0 90.153702 361.0 95.289703 352.0 99.007599 876.0 99.0438 859.0 100.039101 781.0 101.042603 762.0 115.038902 493.0 116.024101 382.0 120.814201 397.0 124.663101 379.0 124.9869 465.0 140.592499 363.0 142.997604 999.0 143.034302 546.0 143.070297 634.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344217 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 143.047 Da; putative annotation: N/A; putative formula: C8H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344217 SCANS=22678 71.013702 36.0 89.024399 88.0 101.024399 61.0 113.024498 39.0 119.035103 76.0 130.983994 12.0 143.034897 26.0 155.071396 35.0 158.978607 40.0 161.045593 71.0 173.496704 22.0 173.505203 17.0 174.231598 10.0 175.462997 12.0 179.056107 65.0 202.078796 417.0 202.095795 103.0 202.100601 60.0 226.965805 25.0 294.953613 15.0 317.124298 999.0 317.144592 14.0 362.877014 12.0 363.129913 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344218 PEPMASS=287.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 108.0574 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_G11:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344218 SCANS=22679 59.013199 999.0 65.659897 157.0 69.798798 170.0 70.894402 148.0 71.013397 274.0 83.049797 367.0 83.865402 156.0 85.029099 366.0 97.029099 240.0 99.008102 192.0 101.060402 209.0 113.061096 230.0 125.059998 218.0 125.887802 181.0 129.056107 374.0 139.077103 179.0 153.308105 175.0 165.092697 216.0 173.909805 162.0 181.125702 209.0 266.420288 192.0 269.103485 334.0 287.116699 463.0 287.150208 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344219 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 180.042 Da; putative annotation: Ethyl gallate; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:6246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344219 SCANS=22680 50.342999 67.0 52.922501 62.0 56.0928 61.0 57.634499 56.0 59.0131 202.0 60.259899 68.0 60.6926 64.0 69.459297 65.0 71.013298 219.0 71.902199 64.0 72.432297 69.0 74.713203 72.0 79.526703 63.0 80.153099 68.0 85.029099 178.0 85.295898 66.0 88.8218 78.0 89.024002 157.0 101.0243 84.0 113.0243 698.0 114.032799 71.0 119.580002 79.0 125.024101 187.0 135.158707 63.0 138.031601 96.0 143.035004 204.0 145.610199 66.0 150.463806 68.0 167.034393 94.0 169.014008 999.0 191.695404 79.0 193.014603 83.0 194.554199 72.0 197.045197 347.0 240.846207 77.0 241.923904 69.0 265.11911 79.0 296.045593 74.0 309.902802 82.0 327.072815 365.0 328.076202 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344220 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 162.053 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344220 SCANS=22681 78.963303 82.0 81.036102 55.0 89.025597 145.0 95.0158 127.0 96.970398 423.0 97.032898 60.0 101.025597 338.0 113.025497 535.0 119.034897 276.0 131.043396 149.0 131.057495 53.0 131.083298 53.0 143.030899 73.0 143.052902 37.0 145.098801 351.0 161.055099 729.0 176.939194 102.0 179.056396 431.0 194.947006 236.0 198.903198 43.0 215.568497 45.0 217.120605 226.0 221.069305 999.0 230.131195 35.0 231.124207 93.0 246.137802 96.0 259.13681 49.0 260.0224 148.0 260.860107 235.0 300.843597 253.0 306.129211 107.0 307.149902 309.0 341.116608 142.0 341.163605 113.0 367.078705 206.0 374.155487 178.0 383.122986 748.0 383.137695 60.0 383.155609 120.0 402.792603 523.0 405.119293 62.0 405.141113 139.0 413.173706 125.0 413.181396 62.0 420.7836 440.0 420.818115 126.0 425.12149 63.0 425.142487 379.0 503.158508 413.0 503.207794 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344221 PEPMASS=459.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.0744 Da; putative annotation: 5,7-Dihydroxy-3,6-dimethoxy-2-phenyl-4H-chromen-4-one; putative formula: C17H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A5:scan:83 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344221 SCANS=22682 57.033901 683.0 59.013199 652.0 71.013397 376.0 71.0494 81.0 73.0289 90.0 75.008301 67.0 83.013496 170.0 83.049797 49.0 85.029099 213.0 89.024002 278.0 99.044998 716.0 101.024597 361.0 108.021797 179.0 109.029503 387.0 111.008797 392.0 112.985802 157.0 113.024498 206.0 113.060799 57.0 115.039902 114.0 117.056198 231.0 121.029297 65.0 123.045197 52.0 125.0243 331.0 129.055695 77.0 135.045502 53.0 137.024902 85.0 138.032104 598.0 139.040405 90.0 139.076401 58.0 145.050797 340.0 151.041306 62.0 152.011505 556.0 153.019501 455.0 153.055801 999.0 161.045593 119.0 165.018799 60.0 171.102997 54.0 173.045395 138.0 175.097702 86.0 197.045807 367.0 199.025208 326.0 199.436295 50.0 215.092499 72.0 217.035706 99.0 231.125 55.0 233.0681 75.0 239.055893 238.0 299.078491 67.0 315.072998 195.0 459.151215 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344222 PEPMASS=564.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 383.0997 Da; putative annotation: N/A; putative formula: C12H21N3O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_22_Top10_posneg:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344222 SCANS=22683 59.0131 177.0 59.013401 263.0 59.013599 244.0 71.013 175.0 71.013298 337.0 71.013496 500.0 71.013802 467.0 71.014099 288.0 72.992699 231.0 72.992996 272.0 72.993202 193.0 89.023697 312.0 89.024101 559.0 89.024498 768.0 89.024902 639.0 89.025299 382.0 99.008797 164.0 100.039299 248.0 100.039803 520.0 100.040298 813.0 100.040703 828.0 100.041199 537.0 100.041702 261.0 101.023399 302.0 101.023903 562.0 101.024399 803.0 101.024902 705.0 101.025299 429.0 101.025803 172.0 119.033501 202.0 119.034103 410.0 119.034798 627.0 119.0354 609.0 119.036003 384.0 119.036598 176.0 145.049896 170.0 145.050797 220.0 145.051605 167.0 163.058502 165.0 163.059494 474.0 163.060501 804.0 163.061493 999.0 163.0625 750.0 163.063507 432.0 247.0784 265.0 247.0802 522.0 247.082108 776.0 247.083893 718.0 247.0858 450.0 247.087601 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344223 PEPMASS=684.884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 11.6532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_69.11:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344223 SCANS=22684 81.034103 55.0 87.009399 123.0 100.039299 132.0 101.026398 114.0 119.0364 180.0 126.056 79.0 142.053101 107.0 178.9422 50.0 202.077103 147.0 220.085403 84.0 221.070404 56.0 225.220596 353.0 239.237701 66.0 239.250793 73.0 249.186401 82.0 253.217697 45.0 255.228104 75.0 262.091187 76.0 278.241089 47.0 280.259399 402.0 280.282806 79.0 290.088196 985.0 290.240295 112.0 296.260986 259.0 308.096405 124.0 308.126404 66.0 308.256989 66.0 357.112793 133.0 357.178101 53.0 410.915802 57.0 411.205414 115.0 414.365509 57.0 414.665192 58.0 414.988586 134.0 417.145294 115.0 424.1315 97.0 424.147888 301.0 462.283905 182.0 504.45929 148.0 534.492126 999.0 552.322876 387.0 553.35022 66.0 673.19873 73.0 673.232178 889.0 673.299988 98.0 684.43158 74.0 684.470093 222.0 684.860718 136.0 684.888428 259.0 684.913025 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344224 PEPMASS=229.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(1H-Pyrazol-3-yl)pyridine (delta mass: 85.0134 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D179_NEG:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344224 SCANS=22685 50.32 15.0 60.553001 16.0 63.7104 16.0 78.054604 17.0 80.915901 28.0 90.034103 29.0 101.802002 16.0 102.034103 26.0 114.033897 42.0 116.049896 263.0 117.044899 36.0 142.039902 17.0 144.055801 999.0 153.4664 16.0 157.076202 146.0 188.062805 15.0 229.071503 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344225 PEPMASS=508.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 315.2049 Da; putative annotation: N/A; putative formula: C16H29NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344225 SCANS=22686 95.013199 62.0 99.045197 21.0 101.023399 30.0 101.3582 14.0 103.0028 63.0 112.986702 119.0 113.024498 270.0 114.028397 33.0 115.039299 50.0 119.034599 22.0 127.0382 13.0 129.019196 18.0 131.035706 49.0 132.386703 14.0 133.014297 36.0 134.016006 29.0 143.034805 48.0 157.013901 17.0 175.023102 17.0 193.035202 430.0 193.791 25.0 194.264404 18.0 195.043198 20.0 205.069901 61.0 247.083298 16.0 249.183502 17.0 345.938293 18.0 346.170197 999.0 346.515198 18.0 346.591492 15.0 346.671509 221.0 347.172607 121.0 347.286896 16.0 347.563507 22.0 347.727814 19.0 379.079498 17.0 391.2948 26.0 392.613007 16.0 404.218201 40.0 404.393707 14.0 404.717285 33.0 404.903687 20.0 407.301514 16.0 425.22229 20.0 437.306793 33.0 438.311615 20.0 455.314087 94.0 456.302612 18.0 458.511597 15.0 507.878387 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344226 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 120.0583 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344226 SCANS=22687 57.0336 240.0 59.012901 789.0 60.700699 186.0 69.0336 296.0 71.012901 666.0 72.991997 807.0 73.028503 739.0 75.007797 579.0 83.013 241.0 83.049301 271.0 85.028198 897.0 87.007896 802.0 87.044296 223.0 89.023201 255.0 95.0494 187.0 97.028503 388.0 99.0075 342.0 99.043999 492.0 101.023499 421.0 107.0494 217.0 109.0289 239.0 109.0653 332.0 110.0233 177.0 111.044296 443.0 113.023598 479.0 113.060303 251.0 115.038902 407.0 123.044197 295.0 124.038902 264.0 125.059898 389.0 127.039597 247.0 129.018997 183.0 131.034195 223.0 135.044098 188.0 137.060104 318.0 139.039307 331.0 149.060501 349.0 153.055099 285.0 179.070694 283.0 195.064697 211.0 205.085693 182.0 221.396698 779.0 254.720993 184.0 265.1073 195.0 303.168488 186.0 334.489594 188.0 385.148407 196.0 417.172699 249.0 425.188202 249.0 461.152008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344227 PEPMASS=451.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 274.1211 Da; putative annotation: N/A; putative formula: C9H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344227 SCANS=22688 57.033501 274.0 59.012901 655.0 71.012604 288.0 72.991997 397.0 73.028297 686.0 75.0075 283.0 85.028503 415.0 87.007599 500.0 95.048897 207.0 97.028603 356.0 99.044197 186.0 100.038902 202.0 101.023499 214.0 109.028397 193.0 110.024002 199.0 111.0439 358.0 113.023499 217.0 121.065399 244.0 123.044403 374.0 124.039398 217.0 125.059799 177.0 135.080093 200.0 136.039001 187.0 137.060196 264.0 138.056107 253.0 141.054901 246.0 147.082703 176.0 149.059998 230.0 163.075699 188.0 175.074997 230.0 177.055206 277.0 177.0914 217.0 187.076294 203.0 215.107407 205.0 225.974396 262.0 225.996506 182.0 227.070908 177.0 243.102905 190.0 257.118195 178.0 271.097809 261.0 273.112091 208.0 325.112396 184.0 345.135315 203.0 373.137085 292.0 375.151794 267.0 389.161713 217.0 405.158203 557.0 407.179108 263.0 419.138885 232.0 451.164795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344228 PEPMASS=218.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 41.0268 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344228 SCANS=22689 57.034 185.0 57.034199 202.0 58.0289 285.0 58.029099 607.0 58.029301 956.0 58.029499 999.0 58.029701 657.0 58.0299 324.0 59.013 355.0 59.013199 651.0 59.013401 916.0 59.013599 782.0 59.013802 468.0 59.014 178.0 71.013496 228.0 71.013802 219.0 74.024498 252.0 74.024803 214.0 74.990303 238.0 74.990601 393.0 74.990898 443.0 74.991203 303.0 75.008499 209.0 75.008797 187.0 79.956398 237.0 79.956703 518.0 79.9571 824.0 79.957397 853.0 79.957703 559.0 79.958099 277.0 80.964897 244.0 80.965302 254.0 88.040001 188.0 88.040398 266.0 88.040802 215.0 98.024399 232.0 98.024803 248.0 100.040298 194.0 100.040703 179.0 102.055397 276.0 102.055901 414.0 102.056396 378.0 102.056801 231.0 114.055901 229.0 128.034393 291.0 128.035095 433.0 128.035797 403.0 128.036499 253.0 158.045197 178.0 158.046204 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344229 PEPMASS=541.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 200.085 Da; putative annotation: N/A; putative formula: C6H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344229 SCANS=22690 53.9986 126.0 55.017899 133.0 57.033501 165.0 59.012798 277.0 69.0336 151.0 71.012802 248.0 72.991997 401.0 73.028503 999.0 75.007698 399.0 76.518501 128.0 83.049202 179.0 85.028397 320.0 87.007599 266.0 87.0438 170.0 95.048897 137.0 97.028198 373.0 99.007599 255.0 99.0438 228.0 101.023399 232.0 107.048698 164.0 109.028 215.0 111.0439 204.0 113.022903 159.0 113.060204 226.0 115.038696 191.0 121.065201 152.0 123.043999 220.0 123.080902 172.0 125.022797 153.0 125.059799 143.0 129.018799 153.0 135.044098 155.0 137.059097 149.0 139.039505 165.0 139.836395 137.0 141.054199 211.0 143.033905 161.0 156.799194 131.0 157.050003 146.0 160.841003 155.0 163.075806 181.0 171.066406 141.0 189.051895 147.0 193.0522 133.0 213.040894 153.0 217.086304 205.0 223.097198 147.0 225.956802 181.0 497.237305 158.0 541.225281 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344230 PEPMASS=569.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 408.143 Da; putative annotation: N/A; putative formula: C21H28O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_7:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344230 SCANS=22691 55.017799 208.0 57.033699 247.0 59.012901 357.0 71.012901 201.0 72.992104 321.0 73.028603 999.0 75.007797 284.0 79.9562 669.0 80.964302 933.0 81.033401 194.0 83.013 203.0 85.028503 256.0 87.007401 526.0 87.044197 262.0 95.049301 286.0 97.028397 325.0 99.007797 518.0 101.023399 354.0 107.0495 223.0 109.028801 232.0 111.007896 307.0 111.044403 280.0 113.023598 292.0 115.0392 191.0 115.920197 278.0 116.927803 447.0 121.065201 246.0 123.044098 355.0 125.023399 380.0 125.059502 203.0 127.038902 225.0 129.0186 199.0 135.044693 191.0 137.059601 229.0 139.038895 204.0 143.034607 202.0 149.060196 208.0 151.039307 285.0 151.075897 204.0 153.054993 246.0 163.075302 269.0 177.056 193.0 179.070908 195.0 181.049805 181.0 191.070999 227.0 205.086304 215.0 219.446793 375.0 219.474304 385.0 271.098785 195.0 569.16803 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344231 PEPMASS=493.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-46_NEG:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344231 SCANS=22692 197.048203 13.0 313.14389 142.0 329.141693 28.0 331.121307 45.0 331.153687 999.0 341.087006 168.0 349.131409 14.0 475.193512 31.0 493.189087 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344232 PEPMASS=797.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 635.9667 Da; putative annotation: N/A; putative formula: C34H20O-1S7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2041_neg:scan:4343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344232 SCANS=22693 57.705601 57.0 59.013302 342.0 60.595001 58.0 71.013397 167.0 72.034203 62.0 77.6035 62.0 77.619698 59.0 84.951897 59.0 85.029198 93.0 87.008598 757.0 89.0242 66.0 91.889999 64.0 97.029503 71.0 99.045097 68.0 101.0243 816.0 107.537598 64.0 113.024399 192.0 115.0401 60.0 125.024002 178.0 140.553207 72.0 143.034805 999.0 144.9375 69.0 149.061005 71.0 161.045593 112.0 169.164597 54.0 190.390396 67.0 199.019104 77.0 207.703094 161.0 207.713303 88.0 216.984406 87.0 301.535706 190.0 359.029297 118.0 361.027802 351.0 397.005096 330.0 397.148987 73.0 399.001007 261.0 455.962097 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344233 PEPMASS=529.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 338.1373 Da; putative annotation: N/A; putative formula: C10H22N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344233 SCANS=22694 57.033798 294.0 59.012901 761.0 69.033699 343.0 71.012802 590.0 72.992104 999.0 73.028603 967.0 75.007698 799.0 78.918198 228.0 83.012703 308.0 83.049103 251.0 85.028503 807.0 87.007698 679.0 95.048897 311.0 97.028503 451.0 99.0075 258.0 99.044098 691.0 101.023499 619.0 103.002998 263.0 109.028503 263.0 111.044197 465.0 113.023598 539.0 113.060097 345.0 115.0392 386.0 116.9272 323.0 117.017799 243.0 121.065002 269.0 123.044197 549.0 125.023399 366.0 127.039299 296.0 137.059494 393.0 139.039398 417.0 149.059601 307.0 151.075607 355.0 153.055099 287.0 155.034393 228.0 160.8414 542.0 162.838394 408.0 163.039902 234.0 163.075394 235.0 165.055405 392.0 173.044006 241.0 175.074997 258.0 177.091003 267.0 179.071106 269.0 222.088394 775.0 259.0961 265.0 289.107788 245.0 483.220398 377.0 494.707886 226.0 529.221313 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344234 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 108.021 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:6168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344234 SCANS=22695 52.959801 76.0 55.644699 75.0 59.013199 120.0 59.078899 76.0 61.881001 78.0 63.430801 72.0 63.705502 84.0 68.653801 80.0 71.013199 147.0 76.547699 96.0 79.190804 79.0 85.029297 83.0 85.995399 79.0 87.248497 85.0 87.583099 83.0 89.0243 110.0 101.024399 185.0 103.055199 146.0 113.024597 280.0 114.699303 99.0 118.833 89.0 121.065804 257.0 123.0093 133.0 124.0168 210.0 125.024399 272.0 137.0242 185.0 139.040298 259.0 143.034897 133.0 147.796402 86.0 151.003799 135.0 165.055603 156.0 165.108597 95.0 168.0065 291.0 169.014404 811.0 176.4207 90.0 179.439499 104.0 183.029694 999.0 192.281006 95.0 199.417892 94.0 243.966995 90.0 266.311401 107.0 327.07309 298.0 345.082214 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344235 PEPMASS=875.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid (delta mass: 438.1675 Da; putative annotation: N/A; putative formula: C17H30N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3114:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344235 SCANS=22696 103.019501 105.0 109.425903 32.0 121.036301 123.0 123.519302 13.0 136.425903 19.0 136.913803 19.0 137.026596 47.0 147.0056 50.0 159.080902 62.0 161.033295 43.0 161.062897 44.0 165.018799 120.0 173.060104 62.0 173.619095 28.0 185.100494 47.0 191.010895 44.0 194.050598 35.0 227.140701 79.0 245.158096 115.0 270.682892 56.0 270.742493 50.0 271.139404 325.0 277.09491 77.0 291.067688 21.0 307.098511 37.0 350.086212 51.0 361.549713 15.0 375.156708 182.0 376.163391 95.0 391.149811 37.0 393.180389 46.0 419.147186 238.0 420.160095 35.0 434.156586 52.0 434.885498 18.0 437.161285 999.0 438.170502 52.0 439.022095 71.0 563.045288 43.0 771.128113 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344236 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 30.0173 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:4892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344236 SCANS=22697 125.876801 89.0 135.039093 184.0 148.050003 96.0 175.036697 314.0 177.056503 999.0 192.042099 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344237 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C17H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344237 SCANS=22698 57.033501 215.0 59.012699 547.0 71.012802 335.0 71.049103 208.0 72.991997 646.0 73.028503 810.0 75.007599 502.0 85.028397 406.0 87.007698 577.0 87.0439 206.0 89.023399 266.0 95.049301 173.0 97.028503 282.0 99.008003 176.0 99.044296 172.0 101.023499 268.0 109.028503 183.0 111.0439 347.0 113.0233 210.0 115.0392 388.0 121.064598 171.0 123.0439 358.0 125.023499 326.0 125.059601 201.0 129.0186 164.0 135.044693 189.0 137.023407 166.0 137.059906 302.0 139.038895 285.0 147.080307 164.0 149.059799 249.0 151.039307 168.0 151.075195 164.0 153.054993 299.0 163.075607 220.0 165.055603 228.0 169.050095 186.0 175.075302 163.0 177.054306 187.0 177.091293 201.0 179.070297 253.0 207.066101 164.0 217.086197 170.0 218.909897 999.0 231.101303 179.0 245.117905 184.0 303.127808 211.0 303.162109 173.0 315.123505 193.0 499.177612 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344238 PEPMASS=487.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1216 Da; putative annotation: N/A; putative formula: C15H23N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:3662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344238 SCANS=22699 57.033001 106.0 59.012199 144.0 71.012199 282.0 73.027802 269.0 80.516602 119.0 85.027702 876.0 87.007599 145.0 99.043198 136.0 101.022903 179.0 109.028297 244.0 113.023003 707.0 115.038597 145.0 127.038498 534.0 131.033798 266.0 142.028107 107.0 143.0336 247.0 145.049805 440.0 193.071594 110.0 231.844803 120.0 239.499207 113.0 277.093292 426.0 311.021606 117.0 337.113312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344239 PEPMASS=264.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 83.9614 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_1L_TP6_1:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344239 SCANS=22700 61.3396 21.0 72.009003 78.0 93.034401 59.0 95.795998 18.0 99.925903 24.0 104.912102 18.0 106.042198 31.0 107.050102 29.0 119.050201 136.0 119.969101 21.0 163.0401 219.0 180.066605 999.0 180.081497 18.0 218.022598 218.0 218.912003 20.0 254.383408 17.0 263.986206 18.0 264.023804 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344240 PEPMASS=365.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 202.0848 Da; putative annotation: N/A; putative formula: C10H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep1:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344240 SCANS=22701 55.048302 54.0 55.954601 48.0 59.011799 109.0 59.013302 999.0 61.642601 43.0 69.654404 134.0 69.656502 157.0 71.013603 299.0 73.029198 84.0 80.964897 85.0 85.029404 198.0 89.024498 582.0 95.465202 49.0 97.029999 109.0 101.024696 253.0 103.040298 85.0 103.5177 49.0 107.163696 50.0 108.682404 51.0 113.024696 115.0 116.929199 92.0 120.785896 51.0 124.894798 889.0 125.024803 118.0 130.812698 52.0 137.195801 49.0 145.051102 401.0 151.182693 50.0 200.980499 77.0 204.620804 60.0 221.984207 409.0 243.088104 294.0 277.144409 77.0 278.283386 58.0 295.035095 77.0 297.270111 62.0 302.813293 58.0 327.077209 64.0 346.766907 67.0 351.298798 68.0 352.772003 70.0 365.090912 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344241 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 32.0415 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344241 SCANS=22702 57.033401 194.0 59.012901 631.0 71.012703 399.0 72.992104 816.0 73.028503 633.0 75.007599 540.0 83.049103 337.0 85.028297 501.0 87.007599 478.0 87.0438 334.0 89.022903 224.0 95.0494 279.0 97.028397 305.0 99.007698 188.0 99.044098 372.0 101.023201 345.0 107.049202 273.0 109.028 297.0 111.0439 393.0 113.0233 352.0 113.059898 176.0 115.039299 301.0 117.018402 174.0 121.064697 280.0 123.044296 283.0 124.039001 151.0 125.022797 226.0 125.059799 233.0 127.038803 177.0 129.018402 189.0 129.055206 173.0 135.044495 175.0 137.059906 326.0 143.034195 150.0 151.075195 248.0 153.053894 230.0 163.075302 197.0 167.070694 246.0 169.050201 193.0 181.086502 246.0 209.080795 153.0 225.748398 196.0 225.769501 191.0 313.126801 149.0 331.12619 295.0 339.105896 226.0 339.145813 367.0 343.133911 225.0 375.113586 999.0 375.162811 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344242 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 180.0785 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344242 SCANS=22703 59.012798 460.0 69.0336 191.0 71.012901 264.0 72.992104 566.0 73.028503 829.0 75.007896 472.0 81.033501 301.0 83.012901 293.0 83.0495 286.0 85.028702 430.0 87.007698 314.0 87.0439 359.0 95.049103 275.0 97.028503 413.0 99.008301 219.0 99.044296 291.0 101.0233 289.0 109.028999 367.0 109.065598 194.0 111.008003 268.0 111.044296 338.0 113.023102 304.0 123.0448 190.0 125.023499 194.0 125.0597 299.0 127.039101 188.0 135.044907 231.0 135.080597 204.0 137.024002 208.0 137.059906 269.0 139.039001 212.0 139.076294 259.0 149.060593 214.0 151.039703 208.0 151.075806 341.0 153.054901 361.0 163.075806 237.0 165.055893 331.0 165.090897 253.0 179.070694 242.0 189.091202 199.0 193.087006 273.0 218.998398 999.0 219.026093 715.0 219.102997 186.0 221.119705 252.0 297.134888 236.0 329.140106 253.0 341.122711 358.0 373.145203 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344243 PEPMASS=577.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 234.1262 Da; putative annotation: N/A; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097173_n:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344243 SCANS=22704 59.012402 241.0 69.033096 18.0 71.012398 91.0 72.9916 22.0 73.028 141.0 78.693604 14.0 78.957497 21.0 85.028099 41.0 87.007103 20.0 89.023003 103.0 96.9589 21.0 96.968201 100.0 98.954697 21.0 99.007401 39.0 99.0438 169.0 101.023102 260.0 103.038902 92.0 115.038597 44.0 119.033798 46.0 122.9627 17.0 131.034103 51.0 131.070099 26.0 143.033798 93.0 143.107697 18.0 145.049301 38.0 149.223801 16.0 163.060394 132.0 163.148605 30.0 171.116898 14.0 183.038101 15.0 189.127701 110.0 205.071304 150.0 207.138596 367.0 251.128906 999.0 285.813385 17.0 289.071594 16.0 313.584808 15.0 517.216187 15.0 531.133118 18.0 577.25 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344244 PEPMASS=689.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 524.2256 Da; putative annotation: N/A; putative formula: C21H41N4O5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344244 SCANS=22705 59.013199 939.0 60.6367 135.0 67.876404 130.0 71.013397 371.0 72.992599 596.0 73.028801 165.0 74.883301 121.0 75.008301 999.0 78.263 135.0 80.532097 121.0 85.028999 335.0 87.0084 326.0 89.024101 547.0 92.338501 151.0 96.008904 255.0 96.959801 225.0 102.781303 157.0 113.0243 183.0 113.0355 177.0 114.055901 213.0 127.051399 366.0 128.0354 676.0 130.087296 537.0 133.118698 162.0 135.045197 179.0 147.030304 202.0 168.594498 146.0 175.076401 196.0 184.285904 195.0 186.124893 160.0 191.055695 224.0 212.335403 150.0 229.156006 161.0 245.879395 147.0 261.732086 163.0 289.52121 164.0 309.660492 146.0 310.1091 190.0 590.257874 203.0 614.242004 181.0 640.35437 169.0 673.558777 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344245 PEPMASS=264.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 75.9796 Da; putative annotation: N/A; putative formula: CO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:6429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344245 SCANS=22706 50.9692 56.0 56.823101 57.0 61.058601 65.0 62.208801 61.0 69.813499 74.0 72.604202 68.0 76.781303 64.0 81.7155 64.0 85.078201 62.0 87.645897 71.0 91.912498 204.0 91.915199 148.0 92.765701 79.0 105.034203 79.0 117.775597 82.0 120.167 80.0 123.045197 102.0 129.019394 154.0 133.029205 368.0 139.964005 74.0 147.266693 79.0 149.024399 136.0 161.024506 157.0 163.004105 84.0 177.019196 720.0 178.023407 76.0 189.019394 999.0 190.023605 124.0 193.014603 420.0 194.0177 117.0 195.192703 73.0 221.009094 982.0 222.012695 169.0 222.558105 85.0 233.009903 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344246 PEPMASS=495.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 181.9697 Da; putative annotation: N/A; putative formula: C6H3N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D6:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344246 SCANS=22707 71.013199 122.0 93.034698 91.0 108.021797 119.0 108.8237 74.0 109.029602 163.0 115.9459 68.0 137.024307 188.0 150.031601 118.0 150.953796 60.0 152.012207 329.0 153.019699 234.0 165.056 308.0 167.034698 120.0 167.3461 72.0 173.026306 85.0 183.031906 99.0 197.045105 100.0 281.067505 116.0 313.144714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344247 PEPMASS=641.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 300.2097 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ121_neg_1:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344247 SCANS=22708 57.0336 916.0 59.012798 706.0 59.1012 112.0 60.659801 109.0 66.0383 123.0 68.1343 119.0 71.012802 382.0 72.074799 127.0 73.028397 150.0 85.028503 242.0 89.0233 342.0 93.623901 136.0 96.959396 485.0 99.044197 477.0 101.023201 576.0 113.023804 125.0 119.033997 126.0 126.904297 354.0 133.416199 153.0 144.960907 999.0 146.957794 815.0 148.955597 139.0 154.641296 155.0 161.044693 300.0 162.839401 171.0 188.951202 639.0 189.092407 132.0 190.948502 550.0 192.943497 131.0 206.429993 119.0 215.106506 121.0 218.606003 383.0 218.632996 743.0 273.223114 538.0 280.047089 139.0 303.154602 239.0 317.212494 539.0 479.268311 234.0 641.214417 146.0 641.326416 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344248 PEPMASS=947.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 768.4669 Da; putative annotation: N/A; putative formula: C52H65O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344248 SCANS=22709 71.012802 670.0 76.099701 204.0 88.569 209.0 89.023201 991.0 101.023201 617.0 113.0233 440.0 113.116699 164.0 126.042297 175.0 143.033798 260.0 148.568695 228.0 161.044998 384.0 200.344101 217.0 219.8405 999.0 232.407593 178.0 277.717285 184.0 303.143585 325.0 739.462219 236.0 870.25708 194.0 901.515076 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344249 PEPMASS=320.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 90.9867 Da; putative annotation: N/A; putative formula: C5HNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_67:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344249 SCANS=22710 216.648895 276.0 228.009506 411.0 229.027802 823.0 230.021896 535.0 230.024307 999.0 235.319397 282.0 246.015701 129.0 246.8936 212.0 248.148407 65.0 258.018005 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344250 PEPMASS=182.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxypyridine (delta mass: 71.9838 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_A:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344250 SCANS=22711 68.012703 11.0 110.023499 259.0 111.007599 24.0 111.026802 44.0 112.984299 22.0 138.0186 999.0 139.022095 209.0 140.0233 13.0 163.998199 11.0 182.008804 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344251 PEPMASS=962.675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 783.6187 Da; putative annotation: N/A; putative formula: C35H82N11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:5718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344251 SCANS=22712 85.028198 143.0 89.023499 903.0 101.0233 999.0 113.023399 554.0 118.3797 112.0 119.033798 256.0 143.034302 189.0 158.313599 105.0 161.044693 163.0 174.953995 206.0 179.054398 300.0 204.810898 115.0 283.261902 134.0 305.044495 460.0 306.325806 101.0 339.427612 118.0 394.383911 154.0 505.061188 118.0 592.563171 372.0 607.725403 106.0 707.002625 112.0 710.120789 133.0 747.210388 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344252 PEPMASS=294.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 134.0658 Da; putative annotation: N/A; putative formula: C9H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_177_EF17-RtExud-NO3-Norig-w5-12h_2__676:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344252 SCANS=22713 59.012299 28.0 101.023102 14.0 115.919197 21.0 116.927101 76.0 160.085907 999.0 174.101593 43.0 186.101303 109.0 194.0466 18.0 200.116699 12.0 202.095993 13.0 216.111206 53.0 228.112 19.0 276.131714 82.0 293.970215 38.0 294.142395 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344253 PEPMASS=248.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040"" (delta mass: 33.9888 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344253 SCANS=22714 61.273602 71.0 66.163597 72.0 75.996201 61.0 93.820602 77.0 94.091698 95.0 94.0952 86.0 105.182999 93.0 107.092003 98.0 107.514 70.0 107.520302 98.0 107.524399 93.0 114.555 94.0 116.051201 352.0 117.583397 68.0 121.368896 76.0 124.037598 79.0 124.042503 97.0 125.129898 80.0 132.137405 75.0 147.037292 72.0 162.8405 96.0 170.098801 137.0 171.156006 74.0 188.110901 78.0 188.716003 80.0 194.978607 77.0 204.087296 275.0 214.087997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344254 PEPMASS=438.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 42.0134 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:5814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344254 SCANS=22715 59.013599 563.0 60.768101 124.0 75.008698 223.0 84.307297 116.0 85.029297 422.0 95.013702 181.0 99.008797 226.0 113.0242 999.0 119.0495 126.0 149.166595 132.0 155.398605 128.0 159.546204 108.0 174.9561 246.0 175.025101 196.0 262.182007 685.0 269.045593 113.0 277.268799 136.0 330.939789 131.0 355.322998 139.0 409.277405 131.0 438.216309 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344255 PEPMASS=384.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-3-E067_IR002__347:scan:4500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344255 SCANS=22716 50.382099 133.0 50.540798 138.0 51.031399 138.0 57.327301 138.0 59.012199 999.0 66.5186 151.0 71.012199 852.0 84.465202 160.0 89.022797 751.0 89.559502 186.0 90.588501 159.0 92.462601 172.0 95.425003 160.0 101.022697 412.0 111.352501 193.0 127.032204 157.0 246.107803 176.0 260.682709 166.0 319.877686 194.0 341.108887 385.0 360.289307 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344256 PEPMASS=339.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 129.0575 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:10171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344256 SCANS=22717 167.065903 999.0 192.064194 195.0 210.063202 306.0 234.102295 564.0 235.132599 108.0 264.053101 228.0 278.0979 176.0 295.109711 91.0 295.134308 966.0 339.192688 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344257 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 112.0887 Da; putative annotation: N/A; putative formula: C7H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:3895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344257 SCANS=22718 52.774601 108.0 59.012501 988.0 69.597099 491.0 71.012604 155.0 75.007301 258.0 96.780602 283.0 101.022499 130.0 117.408897 115.0 125.095901 443.0 131.033493 295.0 141.090607 559.0 157.703903 139.0 157.7892 132.0 187.0961 325.0 201.112701 208.0 217.049606 133.0 225.537292 119.0 261.133301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344258 PEPMASS=246.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 102.997 Da; putative annotation: N/A; putative formula: C6H2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344258 SCANS=22719 59.012699 123.0 71.119797 187.0 75.0075 108.0 89.002098 152.0 106.004799 125.0 111.080399 165.0 121.028198 344.0 143.978302 823.0 159.001999 508.0 159.044006 135.0 166.009506 91.0 202.992203 999.0 218.065506 107.0 246.982803 214.0 247.026199 140.0 247.063705 137.0 247.095795 295.0 247.118301 373.0 247.154999 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344259 PEPMASS=492.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 151.0656 Da; putative annotation: N/A; putative formula: C7H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344259 SCANS=22720 133.019394 65.0 141.008804 134.0 149.047699 137.0 150.0233 69.0 150.042603 893.0 161.044495 71.0 179.046204 151.0 179.061295 151.0 210.061905 326.0 243.037399 614.0 303.099213 98.0 312.080597 298.0 341.114197 936.0 341.128998 312.0 492.172394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344260 PEPMASS=611.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 282.1632 Da; putative annotation: N/A; putative formula: C12H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344260 SCANS=22721 71.575104 214.0 77.825104 243.0 78.957199 251.0 85.9869 270.0 113.0466 254.0 125.096901 319.0 225.112701 529.0 228.132706 355.0 284.131805 280.0 291.772003 309.0 299.165405 970.0 403.193298 577.0 447.220703 556.0 461.234711 276.0 593.287598 999.0 611.304504 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344261 PEPMASS=163.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 28.0047 Da; putative annotation: N/A; putative formula: N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344261 SCANS=22722 54.175201 138.0 55.668701 137.0 61.024601 132.0 61.028301 145.0 68.552101 132.0 71.013603 213.0 75.0084 374.0 78.122597 136.0 93.034401 171.0 113.213097 166.0 119.050201 999.0 135.0298 228.0 150.354507 148.0 156.643204 178.0 163.025208 351.0 163.039902 445.0 163.060196 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344262 PEPMASS=867.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 706.3258 Da; putative annotation: Hellebrin; putative formula: C36H50O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344262 SCANS=22723 55.017502 185.0 59.012402 193.0 66.524002 70.0 68.844902 74.0 68.996803 82.0 69.033203 147.0 69.309097 137.0 71.012497 831.0 73.028198 391.0 79.017502 294.0 83.012604 631.0 85.028297 468.0 85.999603 87.0 89.023201 853.0 95.012497 205.0 97.028198 371.0 99.0075 915.0 101.023201 527.0 109.028397 171.0 113.023399 999.0 114.030899 107.0 115.038803 199.0 116.927399 163.0 117.054298 72.0 124.015503 115.0 125.023399 473.0 131.070496 158.0 139.038696 92.0 141.054596 84.0 142.025894 114.0 143.034103 296.0 157.049698 247.0 161.044403 331.0 175.059998 144.0 201.077194 127.0 219.087601 152.0 305.125305 103.0 318.415894 70.0 553.247375 120.0 631.285217 136.0 671.275085 107.0 687.302124 147.0 715.301819 201.0 729.320312 465.0 743.335327 436.0 761.343689 126.0 789.339722 418.0 803.350586 152.0 821.356018 420.0 867.372498 863.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344263 PEPMASS=287.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 108.0574 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A10:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344263 SCANS=22724 59.013401 885.0 59.015598 175.0 71.013298 198.0 73.028999 244.0 83.049698 457.0 85.028999 369.0 87.044701 170.0 87.820503 151.0 99.009003 170.0 99.044998 369.0 101.060997 145.0 121.926804 154.0 125.061096 391.0 137.097595 210.0 145.087204 335.0 181.123093 310.0 195.065598 175.0 229.1082 260.0 274.120087 178.0 287.114594 599.0 287.151093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344264 PEPMASS=359.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 44.1207 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_104NEG:scan:6020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344264 SCANS=22725 75.009399 49.0 79.958 14.0 151.078003 35.0 159.974396 22.0 163.078201 86.0 175.078201 25.0 216.117905 16.0 217.125595 11.0 269.157593 18.0 271.173492 778.0 297.152893 25.0 315.163788 557.0 341.143494 28.0 359.153992 999.0 359.189606 37.0 359.284302 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344265 PEPMASS=363.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 126.0265 Da; putative annotation: N/A; putative formula: C5H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344265 SCANS=22726 57.033798 91.0 57.034 147.0 57.034199 164.0 57.034401 110.0 59.012901 83.0 59.0131 156.0 59.013302 225.0 59.0135 196.0 59.013802 114.0 71.013 240.0 71.013199 466.0 71.013496 697.0 71.013802 653.0 71.014099 403.0 71.014397 172.0 73.028702 92.0 73.028999 162.0 73.029297 209.0 73.029602 159.0 73.0299 91.0 85.028198 79.0 85.028603 253.0 85.0289 547.0 85.029297 864.0 85.029701 914.0 85.030098 606.0 85.030403 301.0 87.007599 130.0 87.008003 413.0 87.008301 735.0 87.008698 999.0 87.009102 814.0 87.009499 479.0 87.009903 167.0 101.023499 192.0 101.023903 331.0 101.024399 437.0 101.024902 345.0 101.025398 199.0 103.039597 100.0 103.0401 124.0 143.033401 97.0 143.034195 169.0 143.035004 231.0 143.035797 194.0 143.036606 113.0 145.049698 139.0 145.050507 198.0 145.0513 164.0 145.052094 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344266 PEPMASS=313.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 134.0139 Da; putative annotation: N/A; putative formula: C4H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344266 SCANS=22727 55.018902 60.0 58.622501 58.0 59.013901 999.0 61.919998 53.0 71.014 350.0 73.029701 114.0 78.658798 63.0 85.029602 170.0 89.024498 89.0 91.039803 66.0 97.106102 60.0 101.024597 343.0 113.024597 100.0 119.050598 84.0 122.356697 65.0 161.045197 391.0 185.000198 231.0 215.273102 100.0 219.283905 58.0 253.061401 561.0 260.413208 63.0 304.831085 78.0 313.123688 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344267 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 172.0531 Da; putative annotation: N/A; putative formula: C4H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344267 SCANS=22728 57.033699 299.0 59.013 511.0 71.012901 382.0 72.992203 392.0 73.028503 832.0 75.007896 289.0 78.958199 305.0 79.956596 462.0 80.964302 748.0 83.012802 185.0 85.028603 380.0 87.007896 476.0 87.044197 312.0 95.049301 307.0 97.0289 295.0 99.008102 299.0 99.043999 257.0 101.023697 282.0 107.0495 184.0 109.028801 287.0 111.007896 299.0 111.044403 336.0 113.023903 335.0 113.060097 219.0 116.927803 301.0 121.065201 332.0 123.044601 347.0 125.023804 245.0 125.060501 275.0 127.039597 225.0 129.018707 200.0 137.059998 369.0 139.039505 189.0 149.059998 302.0 151.076096 193.0 153.055405 209.0 163.076004 234.0 165.056198 195.0 175.076096 189.0 179.070694 195.0 187.076096 235.0 189.055893 211.0 201.091797 189.0 203.107895 218.0 215.070297 211.0 219.963699 717.0 229.086807 193.0 231.103104 202.0 287.130005 245.0 513.162781 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344268 PEPMASS=281.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 88.2059 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project02_P_A_Blank_L_06_NEG_29Mar17_Lola-WCSH7906:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344268 SCANS=22729 95.092697 34.0 99.126503 87.0 111.223198 34.0 121.053802 61.0 135.086502 47.0 179.090698 49.0 183.495605 100.0 193.044907 220.0 219.029007 78.0 219.840897 39.0 225.179993 167.0 226.857895 107.0 237.212601 999.0 239.153702 37.0 245.201996 37.0 248.599304 32.0 263.240204 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344269 PEPMASS=437.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 244.1103 Da; putative annotation: N/A; putative formula: C8H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344269 SCANS=22730 57.033901 481.0 59.012798 676.0 71.012604 328.0 72.991997 999.0 73.028603 733.0 75.007896 367.0 83.012398 272.0 83.049301 273.0 85.028503 438.0 87.007797 526.0 87.044296 250.0 95.048897 273.0 97.028397 629.0 98.572403 242.0 99.007401 299.0 101.0233 241.0 107.0495 354.0 109.028999 316.0 111.044197 281.0 112.985001 245.0 113.023903 371.0 121.065002 292.0 123.044296 457.0 125.023499 272.0 127.039001 273.0 137.059906 408.0 151.039093 274.0 153.053894 267.0 160.840302 274.0 163.075897 313.0 165.054398 326.0 187.111404 278.0 189.091599 334.0 191.070801 344.0 199.110001 276.0 215.1082 466.0 217.050797 292.0 217.085602 389.0 219.103104 269.0 221.4077 730.0 221.433701 408.0 231.102493 433.0 243.102402 515.0 245.083694 262.0 257.117706 270.0 275.129089 386.0 287.128296 389.0 301.107788 324.0 303.154694 267.0 319.118713 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344270 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_041:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344270 SCANS=22731 53.283501 208.0 57.033798 370.0 58.8922 226.0 59.013 629.0 68.549103 246.0 72.9925 513.0 81.033203 211.0 85.028603 465.0 87.007103 282.0 111.044601 443.0 113.841698 204.0 123.080101 999.0 125.058899 372.0 137.061005 224.0 167.071503 345.0 185.078903 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344271 PEPMASS=313.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 18.0665 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_2-neg:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344271 SCANS=22732 141.063995 11.0 156.977295 12.0 167.100998 14.0 171.023102 16.0 179.034393 12.0 182.986298 19.0 183.977295 12.0 185.0065 52.0 197.098206 11.0 199.092102 16.0 210.110504 13.0 211.0522 24.0 213.062393 21.0 221.0867 11.0 223.147995 12.0 225.122604 14.0 227.0504 15.0 229.155701 13.0 233.120895 29.0 235.130707 10.0 237.183304 14.0 238.184692 12.0 239.156494 17.0 240.074493 10.0 241.092606 20.0 249.198105 16.0 250.156204 60.0 251.163193 135.0 252.098801 17.0 253.108505 29.0 255.112198 14.0 266.30481 40.0 267.108185 89.0 268.156494 62.0 269.162415 164.0 270.185211 17.0 271.213409 15.0 276.158295 21.0 277.110199 89.0 279.111908 13.0 281.987305 146.0 283.205414 21.0 284.162903 23.0 285.183899 106.0 293.163391 38.0 294.140198 296.0 295.126801 999.0 296.177399 15.0 312.174103 265.0 313.182098 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344272 PEPMASS=337.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 112.0429 Da; putative annotation: N/A; putative formula: C8H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_021:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344272 SCANS=22733 57.033798 496.0 58.028198 265.0 59.012699 999.0 71.012802 304.0 72.992401 394.0 73.028603 299.0 80.964203 401.0 85.028503 388.0 87.006699 313.0 96.044403 332.0 99.0075 293.0 109.028603 293.0 110.023697 424.0 111.0438 253.0 112.039398 313.0 122.059601 501.0 124.039703 457.0 133.064301 332.0 135.079498 470.0 136.076599 368.0 138.055603 567.0 140.070602 295.0 151.628204 269.0 160.076202 311.0 161.095001 516.0 187.075394 490.0 187.112198 309.0 189.092194 359.0 190.089798 315.0 231.109695 445.0 249.118805 453.0 293.111115 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344273 PEPMASS=302.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 43.0789 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m34:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344273 SCANS=22734 57.970501 72.0 59.008701 68.0 68.989799 40.0 69.811897 241.0 69.816002 82.0 74.321297 50.0 78.954803 999.0 79.953102 82.0 81.349602 42.0 83.021698 38.0 87.053398 49.0 89.021797 178.0 96.968498 369.0 98.023804 79.0 99.028603 39.0 101.0056 206.0 103.919098 54.0 112.039497 98.0 112.985001 100.0 113.035004 39.0 124.006104 75.0 125.034897 102.0 126.8806 42.0 128.016602 664.0 129.020203 66.0 130.086502 444.0 138.091904 80.0 144.958496 183.0 148.043106 181.0 152.995102 56.0 164.926498 68.0 168.042496 225.0 172.975998 94.0 188.948395 72.0 190.053406 399.0 204.990005 48.0 213.010101 39.0 223.107803 60.0 235.108902 80.0 242.079697 876.0 243.080994 49.0 257.161713 60.0 257.974701 72.0 259.018097 221.0 259.240601 56.0 267.072601 70.0 267.098389 587.0 282.868591 49.0 284.125885 239.0 301.096008 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344274 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 361.1413 Da; putative annotation: N/A; putative formula: C15H28N3OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B5:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344274 SCANS=22735 56.701302 278.0 57.151501 206.0 59.013199 999.0 59.7798 224.0 62.6227 233.0 63.8302 215.0 71.013298 349.0 71.537903 249.0 89.024101 435.0 94.837097 292.0 101.024696 349.0 138.032303 313.0 160.070297 303.0 176.130493 263.0 202.065002 267.0 202.640305 339.0 275.329315 311.0 409.377411 334.0 419.172302 445.0 553.579529 307.0 575.830383 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344275 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 240.1153 Da; putative annotation: N/A; putative formula: C16H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B8:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344275 SCANS=22736 52.829399 174.0 59.013302 873.0 59.682098 161.0 71.013496 469.0 77.733398 174.0 83.013603 631.0 89.0242 486.0 101.024597 505.0 102.6931 185.0 107.783997 193.0 117.916298 213.0 138.032394 491.0 145.050598 999.0 145.239304 229.0 153.056198 342.0 196.074997 246.0 211.098999 911.0 221.229599 193.0 233.083099 275.0 341.104797 201.0 389.159607 294.0 569.332275 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344276 PEPMASS=348.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 155.8604 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344276 SCANS=22737 59.013599 47.0 71.013496 40.0 72.992996 125.0 89.024399 57.0 101.024399 36.0 102.957001 83.0 103.004097 40.0 105.352997 31.0 112.985603 999.0 113.024498 72.0 128.972 35.0 130.951797 259.0 133.014008 55.0 135.539398 34.0 169.436203 37.0 180.974503 37.0 193.035202 393.0 233.127396 34.0 349.039215 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344277 PEPMASS=871.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 612.5117 Da; putative annotation: N/A; putative formula: C40H68O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_75_03:scan:6682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344277 SCANS=22738 73.942902 23.0 78.957703 330.0 81.726402 20.0 96.968498 85.0 116.801598 19.0 131.957001 19.0 132.899796 25.0 135.545197 20.0 144.944199 22.0 145.650299 18.0 147.942596 19.0 152.995193 527.0 167.910797 21.0 202.492706 18.0 202.663696 19.0 217.933807 22.0 223.001099 184.0 233.227203 32.0 241.011902 574.0 259.022705 34.0 273.873413 23.0 277.216888 999.0 295.263794 852.0 297.037598 25.0 359.421295 20.0 431.258911 24.0 447.620514 22.0 470.790985 22.0 742.783081 23.0 775.536194 26.0 852.997375 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344278 PEPMASS=599.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 438.2753 Da; putative annotation: N/A; putative formula: C21H43O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8393:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344278 SCANS=22739 89.024399 82.0 99.012199 23.0 101.023399 307.0 111.004997 23.0 113.023697 259.0 119.035004 138.0 125.022797 70.0 131.035904 59.0 141.018295 25.0 143.033707 145.0 145.053101 25.0 149.043701 46.0 159.029404 36.0 161.046097 668.0 179.055298 485.0 205.037201 22.0 221.065201 383.0 263.075104 71.0 323.098206 185.0 459.384796 28.0 553.296509 999.0 553.794128 252.0 576.299377 229.0 576.800415 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344279 PEPMASS=388.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 44.9785 Da; putative annotation: N/A; putative formula: NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344279 SCANS=22740 53.407501 163.0 58.339699 163.0 59.012402 180.0 61.987202 268.0 63.0509 158.0 71.012001 187.0 77.903603 183.0 84.223701 159.0 85.018799 161.0 85.582901 184.0 89.0233 999.0 101.023499 884.0 104.641502 178.0 110.869797 183.0 116.206802 174.0 119.033897 234.0 149.0448 416.0 191.054901 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344280 PEPMASS=265.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 56.0625 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344280 SCANS=22741 55.056702 256.0 59.013 999.0 70.430298 270.0 71.013199 726.0 73.028603 354.0 85.0289 482.0 89.024101 410.0 96.934601 334.0 101.023903 714.0 195.891495 310.0 256.689911 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344281 PEPMASS=529.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 25.9952 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ70_neg_1:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344281 SCANS=22742 57.0336 169.0 59.0126 430.0 72.991798 384.0 73.028198 287.0 81.033401 126.0 83.049301 177.0 85.028397 309.0 87.007599 334.0 96.959 424.0 97.028297 187.0 99.007599 139.0 99.043999 234.0 109.064697 188.0 111.044197 133.0 116.927002 166.0 125.0233 155.0 129.018494 120.0 135.044403 131.0 135.081406 142.0 138.901001 122.0 139.039795 155.0 141.053894 135.0 160.841705 125.0 161.097504 225.0 177.091507 135.0 179.071396 135.0 218.442001 999.0 247.175201 129.0 268.408386 110.0 303.170807 198.0 337.157593 142.0 338.950409 140.0 485.14859 202.0 511.155792 150.0 529.158875 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344282 PEPMASS=263.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 32.0266 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:Chabo_12_neg:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344282 SCANS=22743 97.029602 13.0 107.050499 36.0 109.066299 13.0 121.0662 15.0 133.065903 23.0 135.082001 18.0 137.061005 23.0 143.086899 90.0 145.066299 20.0 147.081497 14.0 149.061096 21.0 149.097397 40.0 159.045197 13.0 159.081802 105.0 161.060806 15.0 161.097107 25.0 163.076706 16.0 172.053299 86.0 175.076599 53.0 175.113098 80.0 177.056198 32.0 177.092102 34.0 177.128601 26.0 187.042603 27.0 187.076706 999.0 189.055893 19.0 189.092606 29.0 191.071701 18.0 191.108002 74.0 191.144302 27.0 201.092194 22.0 201.128601 50.0 203.070999 29.0 203.108093 27.0 204.042694 16.0 204.079102 30.0 204.115906 15.0 219.068298 65.0 219.1035 238.0 219.138901 318.0 231.029602 18.0 231.066605 510.0 231.099701 40.0 235.061905 26.0 245.118896 17.0 248.106201 13.0 263.05661 90.0 263.093109 500.0 263.129089 701.0 263.164001 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344283 PEPMASS=830.639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 681.5938 Da; putative annotation: N/A; putative formula: C42H75N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344283 SCANS=22744 59.012299 677.0 66.450203 159.0 71.012199 373.0 77.068604 174.0 83.711304 159.0 89.022598 999.0 89.566399 184.0 101.022697 520.0 103.136597 165.0 113.022797 308.0 119.033501 539.0 131.033203 200.0 133.283203 232.0 148.930893 188.0 163.198196 175.0 170.213501 184.0 193.800705 202.0 245.606705 178.0 343.794312 211.0 349.734711 213.0 410.363495 615.0 503.580811 206.0 544.760315 214.0 656.105713 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344284 PEPMASS=411.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 152.0014 Da; putative annotation: N/A; putative formula: C2N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344284 SCANS=22745 71.013802 28.0 80.965103 30.0 83.013802 51.0 96.960098 999.0 96.963799 49.0 101.024498 31.0 109.029503 74.0 113.024399 45.0 121.029503 24.0 124.016502 22.0 125.024498 339.0 137.024506 158.0 138.970703 136.0 147.900299 31.0 147.909103 39.0 147.917603 66.0 147.927002 48.0 147.935699 41.0 149.024506 44.0 151.003799 59.0 151.0401 24.0 152.011703 35.0 153.019394 711.0 163.003799 145.0 163.0401 27.0 164.048203 20.0 164.986893 19.0 165.055893 38.0 166.027206 21.0 169.007904 22.0 169.014297 276.0 173.502502 24.0 180.981598 43.0 181.007401 24.0 181.014404 284.0 195.067505 26.0 196.816605 20.0 202.078796 703.0 202.095993 182.0 202.100693 98.0 211.061493 70.0 222.991806 37.0 240.064194 24.0 241.002396 535.0 299.041199 36.0 343.067108 967.0 365.146088 22.0 410.993988 31.0 411.024109 821.0 411.152008 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344285 PEPMASS=331.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-Chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one (delta mass: 46.0135 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:3984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344285 SCANS=22746 57.026199 41.0 62.0005 43.0 63.023499 746.0 65.0028 999.0 70.089798 50.0 70.550598 58.0 73.066597 50.0 79.084099 43.0 79.5438 49.0 83.013702 216.0 91.018898 92.0 93.034897 43.0 95.013901 65.0 95.682999 44.0 107.013802 246.0 108.021599 73.0 109.029404 186.0 117.034599 122.0 119.013901 133.0 124.016403 46.0 125.731499 42.0 132.021606 41.0 133.029495 272.0 136.0168 55.0 143.050095 56.0 148.016998 59.0 151.003403 77.0 153.112793 50.0 157.029205 97.0 163.039902 70.0 166.017899 46.0 168.926193 50.0 169.0289 51.0 170.410202 50.0 171.045502 116.0 199.039703 145.0 201.019196 81.0 215.034103 50.0 220.171707 51.0 227.034607 59.0 243.029099 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344286 PEPMASS=294.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 77.9635 Da; putative annotation: N/A; putative formula: CH2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El15644_23:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344286 SCANS=22747 50.894199 23.0 90.947502 41.0 93.553497 34.0 102.947601 46.0 112.992897 37.0 124.006401 124.0 146.937698 55.0 147.043701 27.0 165.0009 56.0 178.991699 23.0 185.968796 29.0 190.015701 132.0 190.085907 35.0 201.042206 195.0 202.0495 59.0 208.690002 26.0 216.065598 327.0 217.069199 25.0 220.006699 35.0 234.003494 64.0 235.030197 354.0 250.053802 999.0 251.055893 61.0 254.986298 47.0 265.702209 27.0 274.994385 31.0 292.985413 30.0 293.114014 28.0 293.179108 31.0 294.10199 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344287 PEPMASS=487.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 312.1219 Da; putative annotation: N/A; putative formula: C16H24O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_91NEG:scan:4538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344287 SCANS=22748 62.823101 73.0 71.014198 113.0 74.204498 71.0 84.0896 80.0 85.030197 445.0 93.215599 77.0 95.014397 204.0 99.0093 111.0 113.025299 879.0 175.026001 320.0 175.077606 169.0 176.014297 77.0 187.085907 74.0 193.088501 310.0 216.057297 80.0 224.158096 92.0 233.090698 83.0 237.078995 999.0 263.036896 96.0 296.103088 88.0 311.115601 181.0 330.321198 74.0 354.184204 86.0 487.150604 856.0 487.227203 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344288 PEPMASS=554.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cysteine-glutathione disulfide (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344288 SCANS=22749 54.173401 26.0 63.314098 24.0 67.757202 22.0 74.023598 63.0 86.023697 116.0 99.055099 34.0 108.541 25.0 120.011398 92.0 127.0513 24.0 127.086403 53.0 128.034302 999.0 143.045197 356.0 152.940094 27.0 153.065796 95.0 160.005905 58.0 169.060501 32.0 171.076904 291.0 175.017105 45.0 179.0448 115.0 197.055099 62.0 210.087006 68.0 215.065994 53.0 223.665497 24.0 226.082504 27.0 227.804901 32.0 249.054306 195.0 254.077606 99.0 272.089111 243.0 304.061615 220.0 306.076111 61.0 338.045898 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344289 PEPMASS=315.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 90.0838 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_1:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344289 SCANS=22750 57.0336 276.0 59.012699 426.0 69.729301 155.0 71.013 266.0 72.991997 561.0 73.028503 391.0 75.007797 598.0 78.917702 183.0 79.956001 321.0 80.256302 145.0 80.915802 180.0 80.964104 239.0 81.437202 140.0 83.049202 210.0 85.028099 470.0 87.007797 316.0 87.044098 192.0 89.023201 194.0 97.065002 170.0 111.0439 255.0 112.781601 167.0 113.023201 268.0 113.059799 234.0 115.038902 178.0 123.044098 227.0 125.0597 451.0 127.075401 203.0 137.059799 269.0 139.038803 189.0 139.075806 286.0 151.074799 217.0 166.932205 157.0 167.107605 190.0 177.092194 158.0 181.086899 154.0 205.124496 158.0 225.056595 258.0 227.083298 796.0 235.098297 199.0 235.133408 189.0 254.416107 163.0 315.0578 474.0 315.097412 514.0 315.148712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344290 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344290 SCANS=22751 54.619999 63.0 55.017399 64.0 57.0331 242.0 57.322701 64.0 59.012501 533.0 70.280098 74.0 71.012497 650.0 72.9916 230.0 73.027802 77.0 75.007301 791.0 83.012299 75.0 85.028 999.0 87.007202 283.0 89.022903 92.0 95.012299 204.0 99.007004 164.0 113.023003 777.0 120.318199 72.0 151.075394 212.0 160.757401 78.0 192.436493 79.0 193.034393 96.0 195.065598 256.0 291.088013 176.0 371.091705 100.0 371.134705 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344291 PEPMASS=370.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 207.0793 Da; putative annotation: N/A; putative formula: C5H13N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344291 SCANS=22752 59.013401 301.0 71.016296 110.0 101.023804 175.0 113.022102 185.0 134.044296 303.0 162.051498 999.0 163.058395 334.0 164.057602 112.0 164.071106 223.0 190.043793 301.0 191.041901 121.0 208.056702 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344292 PEPMASS=303.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 140.0752 Da; putative annotation: N/A; putative formula: C8H13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344292 SCANS=22753 51.594299 52.0 59.014301 169.0 71.014397 182.0 73.0298 102.0 85.030403 147.0 87.008598 95.0 97.031898 52.0 101.025002 401.0 110.061401 57.0 113.0252 159.0 117.020103 63.0 119.0513 455.0 122.062202 150.0 131.390701 45.0 132.058395 117.0 135.070206 68.0 145.029602 109.0 161.047897 93.0 163.039307 274.0 163.068695 572.0 164.073105 115.0 176.0495 157.0 185.022903 932.0 199.039307 348.0 235.120499 205.0 243.031296 58.0 267.117096 64.0 273.127289 383.0 275.10199 120.0 284.977203 89.0 285.125397 999.0 303.14151 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344293 PEPMASS=467.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 280.0439 Da; putative annotation: N/A; putative formula: C10H16O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_sub_2_3:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344293 SCANS=22754 71.014397 79.0 78.959702 139.0 115.0028 336.0 141.068207 186.0 187.0569 686.0 333.055695 286.0 423.105988 999.0 423.12561 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344294 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 454.3455 Da; putative annotation: N/A; putative formula: C31H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344294 SCANS=22755 51.081001 394.0 54.110298 384.0 59.012299 889.0 66.536003 415.0 71.012199 856.0 72.991203 623.0 78.929497 461.0 82.146599 464.0 83.316902 433.0 84.237999 473.0 86.6007 451.0 89.022903 999.0 102.893204 521.0 112.9841 593.0 113.0233 691.0 173.081802 590.0 179.055298 729.0 187.188599 500.0 207.539307 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344295 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 270.1472 Da; putative annotation: 2-(Dimethylamino)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide; putative formula: C15H18N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344295 SCANS=22756 59.012501 634.0 65.001801 75.0 69.140602 275.0 69.144897 162.0 71.012398 72.0 79.771599 46.0 83.012604 79.0 85.028397 51.0 96.778099 152.0 99.226898 49.0 107.011902 52.0 121.527702 48.0 137.022903 86.0 145.017197 48.0 151.002197 122.0 227.127808 191.0 243.708603 49.0 287.053406 60.0 287.149506 999.0 310.859406 59.0 329.161407 56.0 341.576691 54.0 359.171509 68.0 389.181305 139.0 424.908112 63.0 449.09259 63.0 449.145203 154.0 449.2005 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344296 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 72.0208 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344296 SCANS=22757 55.019402 589.0 57.035702 267.0 59.013401 678.0 68.996201 513.0 71.013496 149.0 80.9645 159.0 85.030502 163.0 87.010002 905.0 89.0243 999.0 165.071396 680.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344297 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 350.1009 Da; putative annotation: N/A; putative formula: C18H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_2RF14647_NEG:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344297 SCANS=22758 55.498199 92.0 58.522099 94.0 59.012402 425.0 67.783798 602.0 69.707001 103.0 71.012497 204.0 89.022903 306.0 101.022903 164.0 103.038696 453.0 106.0662 102.0 112.9842 100.0 119.0336 125.0 143.857101 88.0 163.060196 999.0 173.0439 169.0 207.065994 939.0 337.093201 138.0 363.920898 98.0 371.134888 101.0 383.772491 91.0 389.065796 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344298 PEPMASS=1443.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,10E)-12-((2,3-Di-O-acetyl-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)-6-O-acetylhexopyranosyl)oxy)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl 2,3-di-O-acetyl-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)-6-O-acetylhexopyranoside (delta mass: 46.011 Da; putative annotation: N/A; putative formula: H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3117:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344298 SCANS=22759 85.029701 225.0 87.009399 198.0 101.025597 450.0 113.024399 711.0 125.0243 379.0 127.040604 848.0 143.033096 415.0 145.048401 202.0 161.044098 272.0 163.060806 999.0 205.072998 648.0 229.074203 164.0 231.087006 162.0 247.085205 451.0 331.103394 145.0 527.289673 321.0 545.292786 236.0 561.299805 173.0 689.342896 247.0 707.357117 329.0 817.380188 155.0 835.399414 485.0 853.404114 338.0 963.444397 369.0 981.457092 390.0 999.46521 151.0 1023.460815 208.0 1065.479736 431.0 1083.48584 160.0 1107.488647 247.0 1125.510986 178.0 1151.493286 167.0 1152.521973 167.0 1167.500122 242.0 1175.51355 159.0 1193.526123 213.0 1211.531372 229.0 1235.527832 229.0 1253.536987 443.0 1254.546631 234.0 1271.557861 162.0 1295.559448 467.0 1296.562988 178.0 1313.576172 325.0 1337.564941 368.0 1338.576782 310.0 1355.580322 556.0 1356.599609 207.0 1397.594116 910.0 1398.598389 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344299 PEPMASS=417.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 60.0289 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344299 SCANS=22760 57.0336 318.0 58.952301 135.0 59.012901 461.0 63.146999 130.0 69.033501 158.0 71.013 394.0 72.992203 539.0 73.028603 510.0 75.007896 507.0 79.6586 130.0 81.033501 132.0 83.049202 131.0 85.028503 383.0 87.007896 548.0 87.043999 273.0 95.0495 256.0 97.028603 374.0 99.007896 193.0 99.044098 187.0 101.023598 177.0 103.002899 157.0 105.018501 303.0 107.049301 170.0 109.065498 210.0 113.023697 167.0 113.059799 157.0 113.711601 128.0 115.039001 132.0 123.044403 265.0 123.080704 163.0 125.0233 217.0 125.059998 198.0 127.039101 200.0 137.060501 271.0 139.0392 125.0 139.075394 220.0 149.061295 156.0 151.076096 224.0 155.034393 149.0 157.0495 149.0 165.054901 127.0 168.960495 144.0 191.072205 202.0 193.087906 171.0 218.991592 999.0 221.080994 170.0 285.293915 154.0 303.150696 202.0 381.158386 197.0 417.169586 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344300 PEPMASS=306.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 13.7453 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344300 SCANS=22761 59.659801 16.0 72.009102 29.0 80.965302 26.0 84.045403 18.0 87.9254 54.0 99.056503 29.0 99.925797 34.0 102.923401 76.0 103.920403 114.0 104.928101 11.0 109.040802 113.0 112.040497 20.0 123.946701 73.0 127.051498 999.0 147.045502 262.0 162.056305 11.0 164.072006 889.0 167.099899 11.0 174.092606 26.0 192.863998 15.0 194.8797 39.0 206.843201 27.0 210.874405 14.0 214.087601 17.0 216.223099 49.0 222.874496 39.0 225.266098 11.0 231.114197 55.0 261.170685 36.0 275.103912 793.0 275.342896 13.0 307.080811 16.0 307.107208 19.0 307.129913 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344301 PEPMASS=929.768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 670.7454 Da; putative annotation: N/A; putative formula: C47H94N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:4127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344301 SCANS=22762 78.958397 365.0 96.968597 129.0 152.995102 512.0 168.042999 295.0 223.001404 286.0 241.0112 999.0 259.023895 94.0 283.240692 123.0 283.2677 111.0 297.037689 209.0 299.049805 85.0 303.232513 932.0 305.057098 204.0 327.232513 612.0 439.969604 88.0 487.182404 103.0 558.319885 108.0 574.597229 106.0 625.27948 155.0 631.47998 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344302 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 72.03 Da; putative annotation: N/A; putative formula: C2H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344302 SCANS=22763 59.012901 109.0 64.996399 48.0 68.2743 44.0 80.8283 53.0 91.153503 56.0 119.314003 58.0 129.018494 49.0 129.054993 347.0 134.036606 71.0 141.539902 47.0 149.059998 185.0 149.189301 48.0 168.080597 53.0 175.039597 79.0 177.092804 51.0 178.026703 192.0 185.774399 50.0 193.050095 999.0 203.563202 48.0 221.083206 55.0 265.073395 165.0 265.153015 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344303 PEPMASS=1295.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 630.3463 Da; putative annotation: N/A; putative formula: C28H54O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8343:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344303 SCANS=22764 89.025902 150.0 101.026604 88.0 113.025002 114.0 119.038498 37.0 125.021698 86.0 131.036606 136.0 143.037201 72.0 149.051407 50.0 161.044907 165.0 167.032394 64.0 179.055801 283.0 181.042297 35.0 203.058395 50.0 221.067001 479.0 222.062103 50.0 248.990997 28.0 263.076294 193.0 264.079987 31.0 275.078888 29.0 278.069611 32.0 323.100494 72.0 341.109589 70.0 365.111694 32.0 383.120087 633.0 384.118195 103.0 423.316711 29.0 439.31839 30.0 467.142487 125.0 485.156006 157.0 485.326599 999.0 486.335785 119.0 527.169922 70.0 527.334412 43.0 545.166321 39.0 569.359619 106.0 570.339722 67.0 571.329529 34.0 591.331421 37.0 629.271484 36.0 647.200989 559.0 647.377075 155.0 648.204529 71.0 648.384399 34.0 935.467896 35.0 953.474182 394.0 954.48938 165.0 955.476074 30.0 1131.498413 48.0 1133.541992 302.0 1134.533081 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344304 PEPMASS=219.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 9.0116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_36HRS_2_Lipid_032_NEG_23Nov16_Precious_HSS-T3_A924:scan:42 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344304 SCANS=22765 74.155403 17.0 82.259697 30.0 91.062698 19.0 92.0653 14.0 93.110199 41.0 95.155602 76.0 96.392998 13.0 97.145203 23.0 99.175697 32.0 108.171997 30.0 119.666603 73.0 123.113403 31.0 124.1847 61.0 125.187599 54.0 132.080994 55.0 133.155197 68.0 134.145096 73.0 136.092499 31.0 137.184906 21.0 138.214905 18.0 139.196396 77.0 143.060104 33.0 145.172302 25.0 149.986496 41.0 152.167297 42.0 155.547195 15.0 158.943802 165.0 160.102097 68.0 161.227997 257.0 162.672607 43.0 166.118896 98.0 167.005295 31.0 168.178406 26.0 172.421402 31.0 174.093994 39.0 175.040802 240.0 176.241592 59.0 177.130203 204.0 178.076401 127.0 183.110107 20.0 189.173203 106.0 191.176605 48.0 192.106705 999.0 192.984695 13.0 199.226303 15.0 201.096405 189.0 201.898895 17.0 208.149994 14.0 209.314194 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344305 PEPMASS=398.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 210.074 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_R2_01:scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344305 SCANS=22766 59.012501 226.0 69.032402 18.0 91.929901 22.0 101.0233 24.0 116.0494 98.0 118.086304 11.0 126.727699 10.0 131.033798 16.0 142.065399 27.0 144.080597 30.0 148.672806 11.0 149.936005 28.0 163.060104 52.0 188.070999 999.0 188.096207 14.0 193.926102 32.0 261.914093 16.0 329.9021 14.0 348.067993 11.0 352.140198 534.0 371.11319 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344306 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 846.2466 Da; putative annotation: N/A; putative formula: C54H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B2:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344306 SCANS=22767 59.013901 113.0 71.014099 165.0 87.008904 73.0 89.024696 229.0 96.960403 999.0 101.025002 111.0 113.024696 548.0 119.035896 104.0 161.046097 282.0 167.901794 59.0 179.056702 311.0 216.914093 63.0 234.539398 64.0 323.10199 74.0 448.727814 54.0 464.989014 55.0 591.596008 61.0 677.24707 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344307 PEPMASS=205.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 116.0027 Da; putative annotation: N/A; putative formula: C4H5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_2:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344307 SCANS=22768 51.696301 47.0 59.009998 489.0 60.229198 51.0 63.777699 50.0 64.413002 52.0 67.622704 59.0 68.805702 51.0 70.368401 49.0 71.009598 735.0 72.9888 421.0 73.025101 87.0 75.004303 367.0 82.508003 63.0 83.008904 83.0 87.003998 308.0 89.030899 76.0 96.987801 67.0 99.003403 334.0 101.919601 134.0 109.809998 62.0 111.002701 56.0 114.997902 999.0 117.013603 87.0 126.997902 81.0 138.785797 70.0 142.991302 90.0 145.006897 100.0 154.992401 74.0 160.947403 57.0 175.018204 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344308 PEPMASS=883.701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 677.6384 Da; putative annotation: N/A; putative formula: C34H75N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_16:scan:19574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344308 SCANS=22769 676.634094 473.0 825.685608 550.0 836.545593 538.0 837.676392 999.0 837.690186 491.0 837.690186 591.0 837.694824 964.0 837.703979 59.0 838.656189 59.0 839.691711 396.0 842.216614 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344309 PEPMASS=409.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 248.0448 Da; putative annotation: N/A; putative formula: C12H4N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344309 SCANS=22770 57.033501 396.0 59.012798 640.0 71.012802 588.0 72.992104 829.0 73.028503 482.0 75.007797 219.0 78.958 626.0 80.964302 680.0 83.012802 267.0 83.049301 241.0 85.028397 442.0 86.023804 261.0 87.007797 807.0 89.023499 494.0 95.012703 242.0 96.959099 616.0 96.968498 296.0 99.007698 335.0 99.043999 252.0 100.039497 279.0 101.023499 682.0 109.064697 274.0 110.023697 256.0 111.007797 274.0 112.039497 392.0 113.023697 999.0 116.927498 362.0 121.065102 288.0 124.039597 354.0 125.023499 222.0 126.055298 227.0 129.018402 475.0 133.065308 241.0 137.059906 328.0 143.034195 349.0 149.059799 246.0 150.055206 271.0 151.039001 250.0 173.096497 330.0 175.076096 338.0 189.091507 246.0 203.071793 276.0 204.102798 300.0 210.158295 257.0 215.107803 221.0 217.123306 248.0 221.081299 226.0 305.102692 282.0 349.093292 243.0 367.103912 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344310 PEPMASS=349.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344310 SCANS=22771 57.033699 182.0 59.013 871.0 71.013397 910.0 71.049698 199.0 71.238701 151.0 72.992897 267.0 73.028999 736.0 75.008202 301.0 79.957298 196.0 80.964996 708.0 82.8013 144.0 83.049896 255.0 85.029404 607.0 87.008797 574.0 87.044998 294.0 89.023903 358.0 97.065498 187.0 99.009003 183.0 99.044502 646.0 101.025002 203.0 103.039803 247.0 113.0243 234.0 113.060799 194.0 117.019402 298.0 125.061096 208.0 136.333496 184.0 159.101898 195.0 194.374298 184.0 199.133102 226.0 201.391098 169.0 232.762604 161.0 257.535095 161.0 262.183411 179.0 303.180603 801.0 349.143799 965.0 349.187103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344311 PEPMASS=561.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 194.0634 Da; putative annotation: N/A; putative formula: C8H10N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344311 SCANS=22772 59.012299 12.0 71.012398 43.0 75.007301 17.0 85.028099 29.0 89.023003 19.0 101.022903 57.0 113.023003 23.0 117.033096 25.0 119.0336 14.0 132.020401 12.0 134.035995 309.0 149.059692 38.0 160.015396 228.0 161.044693 24.0 175.039093 729.0 178.0271 11.0 193.049805 532.0 223.081802 33.0 381.118805 14.0 385.136505 14.0 399.129791 60.0 561.182922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344312 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344312 SCANS=22773 59.012501 409.0 71.012398 451.0 72.991501 278.0 75.007103 302.0 79.955902 491.0 85.028 647.0 87.007301 302.0 89.023003 138.0 91.793198 107.0 93.033203 174.0 95.012398 182.0 96.958603 258.0 99.007202 254.0 103.001999 122.0 107.048798 182.0 113.022903 999.0 114.036797 126.0 117.017899 143.0 118.964897 202.0 125.023201 152.0 133.028198 176.0 137.023102 842.0 146.960007 370.0 151.038895 257.0 158.950104 141.0 158.977493 112.0 163.001801 135.0 163.039001 201.0 164.010605 243.0 164.925903 171.0 165.017502 133.0 174.954895 600.0 175.023605 224.0 187.006195 161.0 191.055206 132.0 208.975693 496.0 216.981003 176.0 236.971893 139.0 238.962906 232.0 300.93399 361.0 303.087006 458.0 315.088104 182.0 325.070007 113.0 329.101807 115.0 363.047791 213.0 383.043915 739.0 405.026886 130.0 431.135895 120.0 466.996094 150.0 493.106903 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344313 PEPMASS=790.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 481.9013 Da; putative annotation: N/A; putative formula: C18H6N6O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344313 SCANS=22774 71.012497 233.0 72.991699 66.0 73.028 63.0 78.957603 383.0 79.955803 67.0 83.012398 138.0 85.028099 156.0 87.007301 998.0 88.038902 80.0 89.023003 219.0 92.926598 271.0 94.923599 165.0 96.958702 999.0 96.968102 628.0 98.059601 94.0 100.038902 137.0 101.023003 219.0 109.028198 55.0 112.038902 58.0 113.023003 346.0 115.002403 77.0 119.0336 129.0 119.945503 67.0 124.005997 332.0 124.990196 171.0 126.054703 157.0 130.049698 77.0 138.054993 60.0 138.969498 72.0 142.049805 140.0 154.050995 54.0 154.927505 95.0 155.045105 72.0 161.044693 67.0 168.065201 55.0 170.0448 120.0 179.055893 115.0 193.035904 96.0 199.037094 91.0 221.066605 83.0 243.017303 66.0 290.088501 404.0 291.093689 56.0 300.039093 131.0 308.098694 58.0 383.119385 82.0 632.203918 418.0 633.20752 104.0 673.23053 162.0 674.23053 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344314 PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 191.9388 Da; putative annotation: N/A; putative formula: O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344314 SCANS=22775 55.017502 40.0 57.033199 122.0 59.012501 547.0 71.012398 465.0 72.991699 163.0 73.028 154.0 75.007301 564.0 79.955803 70.0 85.028 951.0 85.033203 39.0 86.031303 37.0 87.007202 227.0 89.022797 169.0 95.012199 164.0 99.007202 261.0 101.022697 42.0 103.002296 81.0 109.039398 40.0 113.022903 999.0 114.026398 55.0 115.002197 76.0 117.017899 165.0 124.005997 42.0 125.059402 55.0 127.049797 164.0 128.033905 78.0 129.018097 59.0 130.085693 109.0 131.033905 37.0 135.043701 73.0 136.051605 47.0 138.054703 154.0 145.060501 589.0 146.062393 54.0 148.0755 296.0 157.013107 51.0 165.041306 38.0 175.023895 85.0 176.011002 57.0 180.065796 64.0 181.086304 56.0 189.025299 88.0 192.005096 40.0 192.065506 266.0 195.065399 181.0 206.128494 52.0 263.103912 57.0 290.141205 42.0 307.067291 284.0 327.074188 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344315 PEPMASS=702.878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 541.8321 Da; putative annotation: N/A; putative formula: C10H6O16S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep1:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344315 SCANS=22776 52.1329 123.0 53.443802 152.0 62.901402 131.0 65.262398 138.0 69.191704 121.0 71.013199 171.0 73.180702 122.0 89.023399 280.0 101.023697 332.0 111.330597 143.0 113.023804 152.0 117.9571 139.0 143.034302 159.0 155.355392 148.0 161.044998 789.0 169.286697 138.0 179.055206 510.0 180.499207 143.0 204.169693 133.0 221.066101 463.0 265.686005 145.0 303.350891 354.0 303.373596 999.0 317.054199 825.0 383.121185 400.0 422.123413 139.0 545.175171 388.0 703.197327 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344316 PEPMASS=643.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 494.1725 Da; putative annotation: N/A; putative formula: C23H30N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C10_Hand_swab_Mango_170406184650:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344316 SCANS=22777 59.013199 470.0 68.994904 33.0 71.0131 371.0 72.992401 14.0 73.029198 112.0 83.050102 46.0 85.028801 67.0 89.0242 999.0 89.0289 14.0 99.0084 260.0 101.024399 456.0 112.986 62.0 113.024597 168.0 115.039902 11.0 119.034798 39.0 125.0242 36.0 131.035004 318.0 143.034897 56.0 149.044693 970.0 161.024994 32.0 161.045502 59.0 189.092194 43.0 191.055603 237.0 213.092804 38.0 219.029495 11.0 221.067993 48.0 233.066605 11.0 251.077698 80.0 255.029404 23.0 271.027313 28.0 293.089905 70.0 295.132294 55.0 300.026093 91.0 301.034607 33.0 311.098511 99.0 325.10849 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344317 PEPMASS=555.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 186.105 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ113_neg_1:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344317 SCANS=22778 53.039902 190.0 55.3437 182.0 57.033401 313.0 58.5471 181.0 59.012798 533.0 69.033401 227.0 71.012901 263.0 72.991997 641.0 73.028503 432.0 81.5327 169.0 83.049103 305.0 85.028603 367.0 87.007797 493.0 96.959297 418.0 99.008499 179.0 99.044601 183.0 101.023598 269.0 109.028397 256.0 109.065002 196.0 111.0439 365.0 113.023697 381.0 115.0392 379.0 121.064796 270.0 123.0802 282.0 133.064606 237.0 137.060303 376.0 139.038498 186.0 147.080597 248.0 149.059402 243.0 163.112396 194.0 167.069901 191.0 174.087799 189.0 179.857697 182.0 203.1073 202.0 225.183304 340.0 225.205505 338.0 241.235901 196.0 253.550507 197.0 285.148102 186.0 299.167999 195.0 433.613586 193.0 471.820892 186.0 493.166809 210.0 511.187988 264.0 555.18158 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344318 PEPMASS=737.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 558.2916 Da; putative annotation: N/A; putative formula: C34H42N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:7272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344318 SCANS=22779 128.039093 40.0 227.140106 282.0 228.140701 74.0 236.119705 14.0 257.091888 71.0 258.095398 57.0 341.162506 16.0 574.264099 149.0 574.278687 128.0 574.308411 21.0 575.27887 278.0 575.301514 586.0 587.286194 43.0 616.29657 22.0 617.302612 66.0 629.302185 224.0 646.296875 45.0 647.317871 793.0 647.348572 45.0 677.311279 70.0 719.336426 72.0 737.228088 97.0 737.25708 145.0 737.301575 73.0 737.343018 999.0 737.366516 495.0 737.411987 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344319 PEPMASS=379.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 42.0517 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P83:scan:5515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344319 SCANS=22780 99.926102 228.0 99.926102 327.0 99.927696 236.0 99.927696 385.0 99.927696 451.0 100.934097 254.0 100.934097 429.0 116.927299 418.0 116.927299 999.0 116.929001 385.0 117.932899 403.0 155.110596 41.0 197.992996 248.0 207.138199 418.0 211.614807 41.0 257.996399 41.0 265.145691 332.0 311.146912 248.0 317.796997 223.0 318.468689 99.0 319.098511 256.0 322.091614 162.0 335.154297 474.0 335.157196 385.0 335.168793 216.0 335.168793 254.0 336.167389 358.0 343.137085 418.0 379.129486 254.0 379.15741 340.0 379.15741 385.0 379.15741 406.0 379.15741 431.0 379.1698 208.0 379.175995 104.0 379.197601 241.0 379.200714 91.0 379.206909 86.0 379.216187 188.0 379.42041 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344320 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 106.0785 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_112:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344320 SCANS=22781 57.0336 649.0 59.012798 499.0 71.013 137.0 71.049599 145.0 72.992203 279.0 73.028397 277.0 81.033997 170.0 83.050102 323.0 87.008598 193.0 95.047997 212.0 97.028702 228.0 97.064796 217.0 109.0644 359.0 109.082603 136.0 111.043503 298.0 113.022003 164.0 121.064796 334.0 123.079903 315.0 125.058296 174.0 133.064896 159.0 137.059296 184.0 137.095093 258.0 139.074097 152.0 147.080505 494.0 147.117599 195.0 149.060104 190.0 149.095901 366.0 151.0746 213.0 163.111694 244.0 165.091293 439.0 165.123993 211.0 173.095993 162.0 191.071594 196.0 191.1064 999.0 191.141907 192.0 209.117493 492.0 235.135498 218.0 253.101898 184.0 253.150696 167.0 289.049988 146.0 297.098389 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344321 PEPMASS=461.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 117.9885 Da; putative annotation: N/A; putative formula: C7H2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_77:scan:43342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344321 SCANS=22782 117.693001 67.0 188.978302 536.0 283.078003 409.0 343.111694 999.0 345.118805 798.0 370.106689 778.0 372.105286 865.0 372.111389 738.0 387.111786 597.0 388.097107 925.0 388.103394 778.0 417.3815 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344322 PEPMASS=555.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 212.1056 Da; putative annotation: N/A; putative formula: C12H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344322 SCANS=22783 54.341099 165.0 59.180801 151.0 71.012497 258.0 81.588799 168.0 85.028198 329.0 87.9618 197.0 89.022903 377.0 91.286301 193.0 97.154602 172.0 97.460197 170.0 101.023102 579.0 139.110703 165.0 163.060593 208.0 179.056396 231.0 181.070694 254.0 183.1017 893.0 197.118301 309.0 225.112503 310.0 325.114014 999.0 343.125092 676.0 348.928314 166.0 378.016815 186.0 509.224213 541.0 511.00769 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344323 PEPMASS=205.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 23.0142 Da; putative annotation: N/A; putative formula: C2HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:4756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344323 SCANS=22784 58.0322 36.0 91.057404 45.0 147.0457 358.0 148.072098 86.0 161.097198 48.0 162.057205 144.0 163.086502 122.0 164.072098 999.0 187.108505 52.0 189.070694 26.0 190.074997 26.0 205.0616 40.0 205.072006 27.0 205.097702 235.0 205.118393 54.0 205.123703 40.0 205.164307 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344324 PEPMASS=355.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 190.0334 Da; putative annotation: N/A; putative formula: C14H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC6_neg:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344324 SCANS=22785 93.033501 17.0 109.0289 13.0 122.037003 26.0 123.044098 40.0 135.046005 21.0 137.025696 12.0 149.024307 27.0 150.031494 43.0 151.039398 35.0 161.026505 11.0 163.0401 15.0 165.055298 17.0 173.045807 37.0 179.033707 13.0 206.021896 165.0 207.0298 309.0 208.030899 34.0 218.023407 19.0 219.028702 53.0 220.061798 22.0 235.024902 97.0 236.028305 11.0 247.024704 168.0 248.028 23.0 249.0401 19.0 265.035187 999.0 266.038605 121.0 267.041412 16.0 277.035187 56.0 279.05191 33.0 295.046204 96.0 296.048798 15.0 301.033905 17.0 319.047089 38.0 337.056793 67.0 338.060608 15.0 355.067291 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344325 PEPMASS=671.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 478.1701 Da; putative annotation: N/A; putative formula: C14H34N6O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344325 SCANS=22786 53.047298 187.0 59.012901 382.0 61.180401 183.0 61.184101 181.0 61.4632 189.0 63.4814 188.0 71.013 323.0 72.413902 206.0 72.992302 243.0 73.028198 223.0 78.917801 732.0 80.915802 860.0 85.028702 517.0 87.007896 867.0 101.023102 326.0 110.023598 196.0 111.044403 231.0 113.023499 825.0 127.039703 228.0 175.024002 336.0 219.755707 999.0 231.975098 195.0 239.981995 195.0 303.165192 327.0 341.128906 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344326 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_079:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344326 SCANS=22787 57.034302 727.0 59.013699 999.0 71.014 168.0 71.050102 324.0 72.992897 607.0 73.029297 648.0 79.956703 170.0 80.9646 184.0 83.050102 261.0 85.0289 285.0 87.008698 632.0 87.044998 363.0 95.050301 261.0 97.029297 166.0 97.065804 303.0 99.044899 295.0 101.0242 158.0 109.065102 200.0 111.045502 252.0 111.081497 163.0 113.024696 230.0 113.0606 257.0 123.044701 162.0 123.081398 269.0 125.024498 172.0 125.060997 256.0 127.040199 188.0 127.0765 182.0 135.0811 237.0 137.0616 164.0 137.097198 261.0 139.076706 164.0 149.098404 203.0 151.074997 189.0 163.115005 224.0 165.093506 163.0 175.113297 157.0 177.093903 221.0 177.127502 202.0 189.130096 181.0 191.108704 181.0 191.145096 484.0 205.123505 175.0 205.160904 597.0 217.125107 189.0 223.171295 398.0 231.140594 212.0 249.150894 351.0 267.161713 387.0 311.180511 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344327 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 212.0838 Da; putative annotation: N/A; putative formula: C14H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344327 SCANS=22788 57.034 33.0 59.013599 119.0 67.264702 33.0 69.175903 32.0 71.013702 47.0 72.992798 96.0 73.791603 35.0 75.008698 187.0 78.5336 45.0 85.029404 595.0 87.0084 49.0 89.0243 182.0 92.0616 70.0 94.260002 32.0 97.029297 114.0 99.0084 67.0 101.488899 35.0 103.003403 89.0 106.168098 38.0 113.0243 323.0 113.801201 42.0 117.018997 36.0 129.019302 203.0 131.035294 48.0 131.163696 37.0 141.071396 60.0 157.065506 40.0 158.037292 999.0 169.065506 275.0 170.074203 175.0 173.060806 360.0 175.024704 104.0 175.075806 256.0 177.040497 378.0 184.052994 105.0 185.096802 281.0 193.0354 396.0 195.0513 511.0 199.076904 89.0 202.063995 228.0 229.087906 197.0 231.103104 72.0 276.917603 38.0 281.140411 43.0 356.938995 42.0 407.126587 92.0 407.174591 64.0 407.279907 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344328 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 270.1257 Da; putative annotation: N/A; putative formula: C17H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344328 SCANS=22789 57.0336 358.0 59.013 624.0 71.012901 295.0 72.992203 386.0 73.028603 612.0 75.007797 395.0 83.012901 173.0 85.028603 312.0 87.007896 371.0 87.044296 162.0 97.028397 292.0 99.044098 267.0 101.023399 352.0 109.028702 253.0 111.044098 254.0 113.023399 199.0 115.039299 219.0 123.044502 271.0 125.023598 266.0 135.080902 172.0 139.0392 184.0 139.0755 216.0 149.060806 156.0 151.039902 175.0 151.075699 156.0 153.054901 162.0 161.060196 172.0 163.075195 193.0 165.054901 167.0 179.070999 159.0 191.070694 197.0 199.076996 155.0 203.107803 158.0 213.091003 235.0 219.978607 793.0 227.107498 174.0 231.103607 167.0 241.123993 189.0 245.082596 196.0 257.120209 234.0 269.119385 216.0 281.1539 169.0 301.145996 202.0 303.157104 205.0 327.124207 167.0 327.161804 171.0 387.1492 169.0 389.162994 183.0 419.174011 407.0 465.181885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344329 PEPMASS=289.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 96.0215 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301361_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_3_Neg:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344329 SCANS=22790 57.0336 295.0 59.013 575.0 71.012802 541.0 72.992401 999.0 73.028702 465.0 75.007797 373.0 79.956497 500.0 80.964104 973.0 83.013 246.0 83.049103 302.0 85.028603 714.0 87.007896 943.0 95.0494 627.0 96.959 560.0 97.028603 585.0 97.064796 289.0 98.954903 264.0 99.007797 270.0 99.044197 360.0 101.023399 332.0 107.049202 319.0 109.028397 349.0 109.064697 308.0 111.007698 284.0 111.044098 473.0 113.023201 451.0 113.059998 338.0 115.038902 394.0 121.065002 487.0 123.043999 383.0 125.023804 477.0 125.059799 323.0 126.904198 266.0 127.039101 375.0 129.018402 349.0 137.060196 373.0 139.039703 720.0 139.075607 815.0 141.054794 254.0 153.054901 256.0 155.070801 271.0 156.995895 253.0 165.054794 381.0 183.065796 505.0 227.055496 342.0 245.046005 294.0 271.045593 468.0 271.083588 275.0 289.054413 848.0 289.09201 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344330 PEPMASS=429.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344330 SCANS=22791 59.012501 235.0 69.082901 333.0 69.086899 72.0 69.564301 33.0 71.012398 260.0 75.007401 162.0 78.957603 84.0 79.955803 73.0 80.060997 40.0 85.028297 120.0 87.007401 132.0 87.029198 37.0 89.023003 107.0 96.778397 114.0 96.958801 685.0 101.023003 76.0 113.022797 111.0 125.023201 51.0 127.798302 37.0 135.029297 51.0 158.999893 37.0 205.013 48.0 331.06601 59.0 344.190002 37.0 347.091492 34.0 383.11969 93.0 383.394989 39.0 411.09201 40.0 423.437897 43.0 428.838287 54.0 429.123505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344331 PEPMASS=545.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 58.0126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344331 SCANS=22792 53.612701 251.0 55.018002 323.0 59.012798 415.0 65.385803 238.0 71.0131 366.0 72.992104 546.0 73.028702 999.0 75.007896 559.0 85.028801 508.0 87.007698 524.0 87.0438 358.0 97.028397 613.0 99.043701 317.0 101.023804 307.0 113.023499 283.0 113.060204 444.0 115.264198 265.0 125.023697 494.0 127.040001 372.0 139.039703 362.0 149.060806 316.0 153.056107 297.0 159.025604 244.0 165.054306 272.0 167.071106 353.0 225.773605 452.0 244.546997 240.0 395.022888 361.0 417.862396 274.0 513.219604 337.0 545.20813 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344332 PEPMASS=435.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 244.1673 Da; putative annotation: N/A; putative formula: C13H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344332 SCANS=22793 50.919899 44.0 59.012402 155.0 71.012398 145.0 72.991501 57.0 73.028 73.0 75.007202 45.0 85.028099 59.0 87.007103 67.0 89.022903 178.0 91.800003 63.0 93.032997 93.0 101.023003 166.0 109.028099 73.0 113.023003 119.0 119.033798 61.0 121.4562 58.0 123.0438 47.0 125.0233 112.0 130.0867 75.0 133.028198 132.0 135.043594 474.0 145.0289 55.0 161.0233 999.0 163.039398 105.0 173.044098 50.0 175.038605 50.0 179.034302 333.0 181.739594 50.0 191.055801 401.0 205.210907 46.0 220.672897 49.0 229.767197 58.0 243.069397 54.0 323.072906 58.0 333.22229 52.0 408.573486 51.0 434.481506 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344333 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 57.0217 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_16_T10_NEG:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344333 SCANS=22794 61.797001 26.0 72.007401 31.0 72.007896 73.0 72.008499 118.0 72.009102 117.0 72.009697 72.0 72.0103 31.0 74.022499 32.0 74.023102 87.0 74.023697 152.0 74.0243 206.0 74.024902 169.0 74.025497 96.0 74.0261 26.0 85.3843 27.0 116.046097 48.0 116.047302 203.0 116.0485 491.0 116.049698 805.0 116.050903 902.0 116.052002 624.0 116.0532 331.0 116.054398 97.0 116.055603 24.0 123.116203 25.0 123.1175 33.0 123.118797 30.0 142.062302 56.0 142.063904 112.0 142.065506 172.0 142.067093 165.0 142.068695 101.0 142.070297 42.0 142.272903 29.0 142.274506 31.0 142.276093 24.0 159.088806 27.0 159.090698 50.0 159.092606 62.0 159.094498 53.0 159.096405 30.0 203.072098 38.0 203.074799 157.0 203.077499 464.0 203.080307 792.0 203.082993 999.0 203.0858 755.0 203.088501 433.0 203.091293 138.0 203.093994 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344334 PEPMASS=441.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 260.1051 Da; putative annotation: N/A; putative formula: C15H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344334 SCANS=22795 57.0336 325.0 59.012901 881.0 71.012604 357.0 72.992302 807.0 73.028397 854.0 75.007599 549.0 83.049103 265.0 85.028297 505.0 87.007698 753.0 87.043999 250.0 95.049301 213.0 97.028297 508.0 99.007401 266.0 99.0439 302.0 101.023201 366.0 107.048897 212.0 109.064796 250.0 111.0439 341.0 113.022797 258.0 113.059303 262.0 119.049202 231.0 121.064796 220.0 123.044296 302.0 125.023499 281.0 127.039001 229.0 135.080093 228.0 137.059692 330.0 139.038696 324.0 151.075607 254.0 153.054703 327.0 163.075806 314.0 165.054794 301.0 167.070602 228.0 169.049301 245.0 177.091003 296.0 179.070007 257.0 189.091507 226.0 191.106705 215.0 193.086395 251.0 201.091995 225.0 203.106293 211.0 219.102097 271.0 219.653503 687.0 219.679596 245.0 233.1185 218.0 275.129089 248.0 277.10791 228.0 409.150787 211.0 441.143494 999.0 441.177612 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344335 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344335 SCANS=22796 59.013302 747.0 62.2556 114.0 64.696098 105.0 66.947098 105.0 71.013298 279.0 73.029297 136.0 74.851799 123.0 79.140404 117.0 89.0242 229.0 91.888603 123.0 101.024597 214.0 102.031502 126.0 111.045898 140.0 119.034897 166.0 121.065804 134.0 123.045097 208.0 125.060898 149.0 135.081604 157.0 139.076797 153.0 147.080902 131.0 149.060593 335.0 165.092102 494.0 167.071701 410.0 175.076401 188.0 190.051102 136.0 193.087402 999.0 205.087204 141.0 211.097702 805.0 223.0979 305.0 301.13031 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344336 PEPMASS=295.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 77.0907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_RH2O_NEG_1:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344336 SCANS=22797 57.033699 217.0 59.012699 225.0 59.765999 141.0 73.028297 288.0 79.956398 206.0 80.964401 185.0 97.064598 134.0 99.043999 164.0 101.022697 129.0 106.178299 134.0 111.080299 147.0 121.0644 182.0 123.044296 170.0 123.0802 245.0 151.075195 134.0 189.127502 463.0 207.103104 208.0 207.138794 734.0 218.0242 817.0 233.117905 417.0 233.154999 250.0 251.072601 277.0 251.128403 882.0 251.163406 171.0 295.066711 999.0 295.119904 930.0 295.15271 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344337 PEPMASS=368.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 175.0597 Da; putative annotation: N/A; putative formula: C5H9N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:3646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344337 SCANS=22798 134.037903 706.0 135.035004 367.0 150.059998 228.0 193.051407 999.0 194.052094 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344338 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 32.0201 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:8809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344338 SCANS=22799 52.1665 78.0 57.033901 332.0 57.3302 79.0 59.013199 613.0 62.947899 124.0 68.613899 92.0 71.013397 165.0 79.166397 105.0 85.029198 114.0 89.0242 158.0 91.9133 210.0 92.226898 97.0 95.754799 88.0 101.024399 284.0 101.060997 115.0 101.315002 102.0 109.029503 347.0 113.024597 162.0 119.035004 190.0 121.029602 822.0 121.587997 95.0 135.045303 281.0 151.1129 604.0 152.2444 103.0 161.024307 580.0 161.060898 115.0 162.027802 134.0 174.955994 174.0 177.055695 326.0 179.071198 999.0 189.092194 240.0 195.102707 611.0 219.066193 218.0 219.363205 143.0 222.340805 101.0 340.548187 103.0 341.102814 967.0 342.105713 155.0 373.129486 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344339 PEPMASS=339.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 162.1049 Da; putative annotation: N/A; putative formula: C4H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_109:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344339 SCANS=22800 57.033501 744.0 59.012699 999.0 64.935501 165.0 71.049202 371.0 72.992401 255.0 73.028603 458.0 81.851196 195.0 83.049599 328.0 85.028503 321.0 87.007301 590.0 87.043999 290.0 95.048698 318.0 97.064598 295.0 111.044296 261.0 121.0634 324.0 123.079399 316.0 125.059898 255.0 137.096207 276.0 139.074402 243.0 161.095703 213.0 179.106201 269.0 189.126694 208.0 189.162598 246.0 193.155502 204.0 207.135803 226.0 207.174805 278.0 207.876205 182.0 233.153503 574.0 251.162704 633.0 294.132599 166.0 295.145691 285.0 339.158997 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344340 PEPMASS=435.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 66.0383 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344340 SCANS=22801 56.125702 282.0 57.033501 379.0 58.028801 296.0 59.012798 999.0 61.865898 233.0 65.031799 250.0 65.801201 226.0 67.093803 238.0 68.233101 288.0 70.893097 252.0 71.012901 426.0 72.992104 844.0 73.028397 379.0 74.341698 293.0 74.344002 299.0 74.405998 273.0 74.483299 293.0 75.007797 311.0 77.642601 275.0 78.958199 311.0 80.964302 647.0 85.028503 411.0 87.007698 718.0 91.954002 300.0 96.959099 442.0 97.028503 301.0 97.968102 265.0 100.039398 705.0 101.0233 462.0 103.090302 389.0 109.028503 415.0 112.039597 348.0 113.0233 462.0 116.927597 299.0 124.039398 402.0 137.023193 375.0 137.059906 344.0 138.055206 513.0 149.060699 386.0 176.070999 370.0 177.314102 282.0 191.070099 397.0 201.092102 415.0 202.072296 286.0 210.655899 654.0 233.036301 253.0 262.10849 289.0 303.497711 296.0 319.130707 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344341 PEPMASS=675.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 432.2025 Da; putative annotation: N/A; putative formula: C19H33N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344341 SCANS=22802 68.5168 35.0 71.012604 45.0 78.958 999.0 79.956398 669.0 80.585403 38.0 80.964302 221.0 92.653702 44.0 96.968399 95.0 99.044601 52.0 110.983902 111.0 122.974899 102.0 129.488495 42.0 148.991501 44.0 151.987198 64.0 152.995193 748.0 164.984894 71.0 171.006104 52.0 204.978195 217.0 213.017593 59.0 219.963196 144.0 225.008301 250.0 241.002396 66.0 267.196411 407.0 299.045013 326.0 303.153198 67.0 315.047485 119.0 333.060211 551.0 339.037994 207.0 347.959198 44.0 371.06781 151.0 385.084015 45.0 389.084106 101.0 453.145905 51.0 461.109711 46.0 479.160309 679.0 489.139099 81.0 520.19812 59.0 561.200684 81.0 589.239014 43.0 607.243103 175.0 614.996216 45.0 657.284485 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344342 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 286.1208 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344342 SCANS=22803 57.0336 201.0 59.012901 419.0 69.0336 158.0 71.012802 205.0 72.992203 448.0 73.028503 981.0 75.007797 342.0 81.033501 190.0 83.012703 168.0 83.049202 189.0 85.028503 206.0 87.007896 376.0 87.0439 165.0 95.049301 242.0 97.028702 268.0 99.008003 237.0 99.044098 201.0 101.0233 246.0 107.049004 189.0 109.028603 173.0 109.064697 159.0 111.007797 164.0 111.0439 263.0 113.023399 189.0 115.0392 168.0 121.064903 214.0 123.044098 235.0 125.023598 201.0 127.039001 175.0 135.044205 199.0 137.059799 174.0 139.039001 170.0 149.059906 174.0 163.075897 160.0 165.054794 191.0 175.075195 177.0 189.091202 174.0 215.107498 173.0 220.106094 324.0 227.107407 162.0 243.1017 198.0 285.112396 211.0 285.149811 183.0 287.129608 164.0 301.144897 162.0 329.138397 183.0 343.156311 165.0 361.167206 184.0 449.1409 236.0 481.171295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344343 PEPMASS=527.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 350.2462 Da; putative annotation: N/A; putative formula: C22H38O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344343 SCANS=22804 57.033501 146.0 59.012798 264.0 69.0336 162.0 71.012703 276.0 71.049202 83.0 72.991997 367.0 73.028297 187.0 75.007599 134.0 83.048897 98.0 85.028397 365.0 87.007797 466.0 87.043999 252.0 95.012703 131.0 97.028503 210.0 97.064796 86.0 99.007698 966.0 99.0438 95.0 101.023102 123.0 109.028603 60.0 109.064796 75.0 111.007301 101.0 111.044098 85.0 112.984398 92.0 113.0233 350.0 113.059502 67.0 115.038902 71.0 116.010101 80.0 117.018303 106.0 121.028503 65.0 121.064499 59.0 123.007896 89.0 123.080803 60.0 125.022903 88.0 125.096298 58.0 141.018494 797.0 142.021301 74.0 153.018005 68.0 153.090897 63.0 159.029205 220.0 163.039597 89.0 331.252411 172.0 349.238312 63.0 367.249298 999.0 368.251801 255.0 407.246094 66.0 409.261688 71.0 461.325897 111.0 485.280487 62.0 509.271301 64.0 527.265198 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344344 PEPMASS=309.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 158.0484 Da; putative annotation: N/A; putative formula: C2H6N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344344 SCANS=22805 59.0117 69.0 59.013302 474.0 68.135101 168.0 68.137199 101.0 71.013496 182.0 73.029099 66.0 80.965103 121.0 85.029503 182.0 87.008698 123.0 89.024498 327.0 96.874901 86.0 96.959999 76.0 101.024597 235.0 103.920097 77.0 109.029503 79.0 110.024803 63.0 111.008698 69.0 113.024498 130.0 113.060898 435.0 123.045303 69.0 124.040398 99.0 127.040199 65.0 135.081406 66.0 136.076706 80.0 138.055801 98.0 148.076706 64.0 157.050705 446.0 159.081406 73.0 162.092407 72.0 163.061401 273.0 177.076904 126.0 177.092102 92.0 178.087296 149.0 178.123795 69.0 203.082199 63.0 204.102707 86.0 221.081894 114.0 221.092896 141.0 221.129807 203.0 222.114105 124.0 247.108994 211.0 265.071289 152.0 265.083405 100.0 265.107788 104.0 265.119385 514.0 291.098389 80.0 309.028015 76.0 309.059692 366.0 309.109406 999.0 309.146301 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344345 PEPMASS=519.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 326.2903 Da; putative annotation: N/A; putative formula: C15H34N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:5153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344345 SCANS=22806 134.036102 650.0 149.059692 324.0 160.015701 136.0 175.0392 682.0 193.049896 999.0 265.253204 11.0 281.249115 12.0 519.332703 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344346 PEPMASS=203.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 17.0364 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344346 SCANS=22807 94.994499 309.0 116.022598 149.0 116.052498 999.0 116.143204 184.0 116.3573 143.0 119.072098 178.0 130.389008 125.0 142.069 559.0 150.086594 208.0 186.059998 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344347 PEPMASS=291.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 115.9808 Da; putative annotation: N/A; putative formula: CH2N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:3912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344347 SCANS=22808 50.745701 12.0 57.033001 37.0 59.012402 957.0 71.012299 65.0 72.991302 22.0 74.0233 15.0 75.007202 190.0 76.978203 61.0 78.957603 16.0 78.975304 68.0 85.0224 19.0 85.027901 319.0 87.006897 46.0 89.022697 47.0 95.012199 124.0 96.968201 16.0 99.007202 144.0 99.407799 11.0 103.002197 60.0 105.352501 12.0 111.006798 15.0 113.022697 999.0 114.025497 24.0 115.002197 27.0 116.9272 11.0 117.017601 71.0 126.999397 273.0 128.033096 15.0 129.017303 35.0 131.044403 20.0 134.045105 27.0 141.015106 108.0 149.058105 15.0 157.012405 36.0 172.952606 110.0 175.022995 253.0 187.975998 69.0 189.954803 25.0 207.965393 111.0 208.929199 24.0 231.965897 119.0 232.543594 12.0 232.974503 54.0 235.000107 13.0 253.0103 261.0 255.007507 230.0 261.104614 64.0 267.477905 12.0 290.983887 506.0 291.114594 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344348 PEPMASS=1087.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 908.4775 Da; putative annotation: N/A; putative formula: C61H68N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344348 SCANS=22809 83.012901 95.0 85.028397 423.0 87.007698 55.0 89.0233 634.0 89.028999 55.0 91.900497 43.0 95.012901 181.0 97.028603 105.0 99.008102 42.0 101.023399 579.0 113.023399 999.0 119.034203 92.0 121.962601 42.0 124.015701 640.0 125.023499 225.0 126.904999 37.0 131.034195 99.0 142.026001 59.0 143.034103 183.0 147.260696 42.0 149.045105 81.0 161.044998 655.0 179.055801 113.0 209.084702 51.0 291.33429 45.0 303.165192 57.0 325.184601 47.0 409.312988 54.0 422.339294 40.0 427.322113 307.0 478.389313 52.0 535.342407 371.0 553.353577 823.0 571.365295 115.0 613.377197 53.0 703.395386 82.0 715.408386 340.0 721.425415 97.0 733.415588 66.0 745.425598 47.0 787.428284 41.0 839.487183 79.0 865.457275 113.0 877.457214 357.0 879.476501 69.0 883.470886 292.0 925.478271 92.0 1027.516724 123.0 1045.520874 129.0 1087.534912 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344349 PEPMASS=939.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 778.4519 Da; putative annotation: N/A; putative formula: C43H62N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool1_20230523050905:scan:4264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344349 SCANS=22810 71.012901 316.0 75.007698 222.0 85.028503 335.0 89.023399 253.0 99.007896 233.0 101.023399 277.0 104.077797 105.0 113.023697 358.0 115.038597 123.0 131.034698 143.0 143.033707 242.0 157.012894 112.0 162.093201 98.0 205.071106 153.0 218.476303 999.0 288.164215 109.0 384.927185 121.0 557.643311 125.0 939.504211 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344350 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 156.0789 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060078:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344350 SCANS=22811 85.029602 35.0 90.346901 14.0 91.730598 16.0 95.014198 23.0 96.223 13.0 98.0056 15.0 103.003601 17.0 111.081802 35.0 113.024498 319.0 120.887703 14.0 128.673401 14.0 129.091705 26.0 131.035202 33.0 131.279404 17.0 131.356506 14.0 131.393799 21.0 131.439804 35.0 131.447296 17.0 131.453506 17.0 131.460999 23.0 131.472595 58.0 131.480392 57.0 131.489197 31.0 131.496902 36.0 131.5056 20.0 131.515106 22.0 131.554398 17.0 137.088593 15.0 151.077393 15.0 164.071594 86.0 168.157196 16.0 173.081802 614.0 175.024597 409.0 184.089294 17.0 193.035202 999.0 205.192001 13.0 206.993698 15.0 234.375793 17.0 250.117599 15.0 252.498199 15.0 261.116699 54.0 276.171906 23.0 294.554413 14.0 320.161499 57.0 324.125214 15.0 335.249786 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344351 PEPMASS=210.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 75.9298 Da; putative annotation: N/A; putative formula: H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ96:scan:24035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344351 SCANS=22812 77.6782 304.0 77.679001 502.0 77.679901 586.0 77.680702 485.0 77.681503 252.0 87.190804 295.0 87.191803 497.0 87.192802 602.0 87.193802 536.0 87.194702 338.0 91.295998 312.0 91.297096 482.0 91.298103 539.0 91.299202 453.0 91.300201 276.0 135.011993 271.0 135.013901 543.0 135.015701 710.0 135.017593 646.0 135.019501 393.0 166.954895 335.0 166.957504 540.0 166.960098 586.0 166.962708 453.0 166.965302 235.0 175.945404 222.0 175.948196 511.0 175.951004 740.0 175.953796 739.0 175.956696 515.0 175.959503 235.0 182.945404 178.0 182.948303 480.0 182.951294 826.0 182.9543 999.0 182.957306 878.0 182.960205 548.0 182.963196 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344352 PEPMASS=509.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 58.0654 Da; putative annotation: N/A; putative formula: CH6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344352 SCANS=22813 59.0145 967.0 71.014 580.0 101.025597 621.0 113.025002 331.0 271.097198 797.0 331.178986 357.0 451.159607 733.0 461.161285 439.0 463.199585 329.0 465.198608 326.0 491.164612 679.0 509.173798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344353 PEPMASS=448.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 269.1733 Da; putative annotation: N/A; putative formula: C15H28NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344353 SCANS=22814 88.040604 189.0 96.959999 23.0 100.077797 14.0 115.089798 19.0 116.0214 28.0 127.051003 21.0 141.070404 21.0 143.117004 76.0 154.065903 14.0 159.029099 54.0 160.037094 27.0 160.059799 22.0 169.095306 22.0 180.069305 19.0 180.105301 15.0 187.104095 32.0 187.117493 55.0 195.112503 16.0 197.123596 49.0 199.1259 16.0 204.028397 25.0 207.148102 17.0 209.125504 37.0 227.170395 46.0 229.137802 26.0 240.146896 18.0 242.183502 150.0 254.200195 23.0 266.162811 23.0 269.156403 43.0 271.171692 24.0 276.111389 36.0 286.17749 565.0 298.162598 30.0 298.175995 15.0 328.187103 107.0 340.185089 32.0 350.140198 16.0 358.200012 999.0 364.088715 16.0 370.197601 105.0 382.168091 17.0 387.142303 17.0 388.213593 34.0 412.198303 88.0 430.209808 18.0 431.121796 66.0 448.1474 64.0 448.176208 43.0 448.233185 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344354 PEPMASS=315.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 97.0098 Da; putative annotation: N/A; putative formula: C3H3N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_74:scan:37502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344354 SCANS=22815 172.015106 350.0 172.021301 335.0 172.555206 163.0 173.998199 155.0 184.003494 257.0 184.014297 137.0 184.040207 188.0 185.846405 26.0 199.032593 207.0 199.063995 281.0 199.948105 59.0 200.015503 211.0 201.045898 304.0 202.822693 23.0 211.0383 299.0 213.046402 438.0 227.057999 266.0 227.060394 255.0 229.035004 132.0 229.037399 246.0 229.039795 46.0 229.400604 44.0 229.403 149.0 230.000198 188.0 230.043503 295.0 231.387695 23.0 271.040588 676.0 271.045807 999.0 271.048492 240.0 271.048492 281.0 271.051086 239.0 271.053711 274.0 271.401703 199.0 271.962097 96.0 315.039886 123.0 315.039886 492.0 315.042786 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344355 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 122.0733 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S69_neg_2:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344355 SCANS=22816 57.033699 144.0 59.013 266.0 69.033302 89.0 71.012901 154.0 71.0494 105.0 72.992302 224.0 73.028503 249.0 75.007797 489.0 78.918297 82.0 79.956398 97.0 80.964401 175.0 83.013 83.0 83.049103 131.0 85.028503 338.0 87.007896 258.0 87.043999 124.0 97.0289 171.0 97.065002 92.0 99.044197 124.0 101.023697 116.0 109.0653 100.0 111.044197 176.0 113.059898 151.0 123.044502 137.0 125.060204 120.0 127.039001 97.0 135.080902 113.0 137.060303 144.0 139.039795 99.0 139.076004 202.0 149.096497 147.0 151.075897 174.0 153.054993 114.0 163.076599 103.0 165.092194 81.0 167.071594 155.0 175.113007 92.0 179.070694 93.0 193.086594 142.0 195.056503 181.0 219.103806 101.0 219.3535 303.0 255.088898 119.0 255.1203 101.0 281.10379 117.0 281.139496 111.0 299.028992 96.0 299.074585 297.0 299.113312 999.0 299.150513 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344356 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 234.0171 Da; putative annotation: N/A; putative formula: C4H6N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_076:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344356 SCANS=22817 50.063702 169.0 57.033501 586.0 59.012798 999.0 71.013 480.0 72.992203 648.0 73.028801 273.0 75.007797 302.0 85.028999 427.0 87.0075 599.0 95.0494 317.0 97.028099 258.0 101.024101 391.0 113.023201 284.0 115.495201 195.0 116.927498 239.0 125.0224 229.0 125.059303 229.0 135.081299 262.0 140.030899 233.0 145.059296 226.0 153.2453 192.0 159.079697 256.0 159.117996 267.0 163.077194 365.0 173.096802 223.0 185.097 341.0 189.0905 205.0 203.106293 505.0 247.0952 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344357 PEPMASS=315.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344357 SCANS=22818 57.033699 213.0 59.012798 506.0 69.033699 132.0 71.012901 289.0 72.992104 328.0 73.028603 420.0 75.007698 226.0 79.956497 168.0 80.964104 408.0 81.033501 147.0 83.049202 152.0 85.028503 468.0 87.007896 316.0 87.044098 261.0 89.023598 143.0 95.0495 186.0 97.028503 253.0 99.043999 372.0 101.023598 239.0 109.0289 135.0 109.064598 156.0 111.044197 266.0 113.023598 260.0 115.039398 178.0 123.044403 189.0 125.059799 326.0 127.039398 204.0 135.081406 129.0 137.060196 317.0 139.039398 160.0 139.075806 262.0 141.054596 157.0 151.075897 244.0 153.054901 208.0 153.091293 199.0 155.070908 157.0 177.092804 138.0 179.071106 157.0 189.0923 135.0 195.1026 126.0 207.101807 151.0 211.077606 139.0 213.055298 267.0 227.082703 618.0 228.080307 150.0 269.102112 194.0 269.138306 124.0 315.05481 285.0 315.100189 688.0 315.147614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344358 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 202.1365 Da; putative annotation: N/A; putative formula: C7H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_048:scan:3544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344358 SCANS=22819 50.111 140.0 55.018299 248.0 57.033501 757.0 57.0392 238.0 59.012901 999.0 63.7379 168.0 71.048897 158.0 72.992401 427.0 73.028099 403.0 82.890701 187.0 83.048599 364.0 85.028297 309.0 87.007698 301.0 87.043999 212.0 96.959 391.0 97.028503 176.0 97.064796 191.0 99.008102 193.0 99.044502 341.0 109.065903 183.0 111.0438 286.0 113.023697 204.0 121.066299 163.0 123.0448 204.0 123.080498 251.0 125.060303 268.0 126.904503 232.0 133.100998 167.0 147.078995 194.0 149.099503 182.0 161.094803 149.0 163.0755 215.0 165.088806 211.0 171.321594 160.0 201.128098 200.0 203.144608 172.0 331.196991 170.0 349.200104 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344359 PEPMASS=409.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 232.1107 Da; putative annotation: N/A; putative formula: C7H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N6_neg_2:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344359 SCANS=22820 57.033501 383.0 59.012798 703.0 72.991997 371.0 73.028503 413.0 78.918098 195.0 79.956596 183.0 80.963997 191.0 83.049301 240.0 85.028603 485.0 87.007599 547.0 87.044502 212.0 96.959099 248.0 97.028603 286.0 99.0439 303.0 109.064903 225.0 111.044197 461.0 112.985001 194.0 113.023598 249.0 115.039398 195.0 121.064697 186.0 123.043701 364.0 125.024101 197.0 125.059799 336.0 127.039101 221.0 135.043701 208.0 137.059494 279.0 139.039398 257.0 139.075897 213.0 149.059998 208.0 149.096497 173.0 151.075607 283.0 153.054901 184.0 165.056305 213.0 167.070694 193.0 195.066299 226.0 203.107605 274.0 205.086395 226.0 225.0336 294.0 231.102493 218.0 241.125198 168.0 245.083496 185.0 259.133209 222.0 273.112915 199.0 285.150513 214.0 319.154388 195.0 347.151093 439.0 365.163086 226.0 391.144592 198.0 409.102905 417.0 409.155701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344360 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344360 SCANS=22821 53.5429 62.0 57.0336 100.0 59.012901 283.0 69.033897 79.0 71.012703 188.0 71.0494 79.0 72.992104 252.0 73.028397 266.0 75.007599 167.0 75.551598 68.0 76.800903 62.0 83.049004 83.0 85.028503 244.0 87.007599 233.0 87.044098 110.0 95.049004 78.0 97.028702 112.0 99.007797 143.0 99.043701 168.0 101.023201 161.0 109.0653 83.0 111.0439 211.0 113.023102 143.0 113.059799 138.0 115.038696 138.0 123.043999 105.0 125.059402 196.0 127.038902 115.0 137.059204 83.0 139.038101 91.0 139.074493 110.0 141.054596 106.0 143.391403 66.0 151.075806 106.0 153.091705 75.0 155.069 72.0 157.050293 87.0 165.090805 92.0 170.298203 67.0 171.065094 112.0 212.780899 68.0 213.075699 92.0 225.7117 112.0 227.0905 74.0 245.093597 113.0 253.070999 83.0 271.084015 132.0 271.117096 132.0 289.091309 630.0 289.127594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344361 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 416.1402 Da; putative annotation: N/A; putative formula: C23H21N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344361 SCANS=22822 59.012402 17.0 71.012299 38.0 72.991798 34.0 73.028099 13.0 85.028198 29.0 89.022697 28.0 91.7976 19.0 99.007301 23.0 101.023201 26.0 109.028 15.0 113.022903 55.0 116.927002 14.0 117.033096 70.0 123.007698 22.0 124.015404 45.0 134.035995 968.0 135.044403 55.0 137.023193 41.0 138.030807 37.0 139.038696 71.0 149.059494 126.0 160.015396 65.0 161.023193 24.0 161.044296 23.0 175.038895 123.0 178.026199 87.0 179.033997 29.0 193.049606 999.0 194.052902 32.0 197.044006 17.0 285.03949 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344362 PEPMASS=565.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 356.1829 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344362 SCANS=22823 52.1367 55.0 54.289799 58.0 58.249001 60.0 59.013199 564.0 59.218899 63.0 59.874001 67.0 64.597198 62.0 65.765099 59.0 71.013298 999.0 74.038399 59.0 75.2005 64.0 78.375 70.0 83.049698 91.0 84.404198 59.0 85.028999 115.0 85.966301 70.0 89.024002 524.0 89.981697 70.0 91.913597 150.0 101.0242 403.0 102.392998 74.0 109.335899 66.0 112.985703 83.0 113.024399 278.0 116.031197 69.0 117.0914 71.0 119.034798 213.0 121.029503 85.0 125.996597 74.0 131.034897 356.0 138.339005 80.0 146.575104 79.0 154.738998 76.0 161.045502 198.0 169.014603 154.0 193.915802 100.0 209.117905 126.0 211.133896 239.0 221.115906 73.0 223.095093 110.0 255.030899 81.0 265.144287 171.0 265.352112 74.0 268.472687 77.0 300.027496 258.0 311.128998 95.0 355.175293 639.0 356.180298 138.0 415.808899 89.0 456.497589 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344363 PEPMASS=230.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304854 Kainic acid (delta mass: 18.0199 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344363 SCANS=22824 59.011902 176.0 60.0187 176.0 65.039803 176.0 71.012199 176.0 71.050903 176.0 75.010399 176.0 79.9571 176.0 84.0541 176.0 96.052803 176.0 97.028397 411.0 97.950203 176.0 98.033096 176.0 98.034103 176.0 98.998299 176.0 99.007401 588.0 99.009399 411.0 100.011101 176.0 100.0121 176.0 100.014099 176.0 100.254097 176.0 110.037804 176.0 111.040901 176.0 111.081802 176.0 112.086403 176.0 112.091797 176.0 132.085693 176.0 132.091599 176.0 140.120407 176.0 142.131393 176.0 143.063599 176.0 144.026993 176.0 149.0979 176.0 150.100098 411.0 150.103806 411.0 168.108597 588.0 168.111206 764.0 168.116501 999.0 186.119507 411.0 194.086395 411.0 194.089294 588.0 194.092102 588.0 194.095001 411.0 212.089096 411.0 212.095001 588.0 212.098007 588.0 212.100998 999.0 212.104004 588.0 230.110794 411.0 230.113907 588.0 230.120102 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344364 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 45.0102 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run60:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344364 SCANS=22825 59.013699 356.0 59.015499 26.0 71.013802 148.0 73.029602 11.0 85.029404 23.0 87.008698 11.0 89.024399 297.0 93.034599 19.0 95.014 15.0 101.024399 174.0 103.0401 24.0 113.024498 138.0 119.035004 233.0 121.029602 61.0 131.035202 19.0 139.0401 53.0 143.035004 35.0 147.906006 11.0 147.915695 17.0 147.9254 25.0 147.934097 17.0 149.024506 186.0 149.045593 22.0 161.0457 23.0 163.040207 93.0 173.498001 12.0 177.019302 34.0 179.056198 47.0 191.035004 385.0 202.078796 244.0 202.095993 62.0 202.100906 33.0 203.034698 13.0 205.014099 58.0 219.050995 28.0 221.046097 13.0 265.035614 267.0 265.092896 999.0 265.109192 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344365 PEPMASS=451.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 260.1627 Da; putative annotation: N/A; putative formula: C13H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344365 SCANS=22826 53.195702 39.0 56.480999 39.0 59.012299 82.0 66.980698 36.0 67.791298 139.0 67.795303 69.0 71.012497 86.0 89.023102 191.0 92.165497 39.0 96.952797 53.0 96.958801 964.0 96.999901 60.0 97.957298 36.0 101.022797 78.0 113.023201 99.0 119.033699 96.0 167.106995 236.0 179.054993 81.0 191.055298 999.0 205.112 36.0 241.866196 39.0 353.045685 66.0 353.087006 580.0 366.505402 41.0 405.212585 518.0 415.141602 36.0 451.087006 86.0 451.219604 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344366 PEPMASS=339.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 80.0971 Da; putative annotation: N/A; putative formula: C7H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344366 SCANS=22827 78.958397 296.0 96.969902 356.0 98.1511 38.0 130.087708 98.0 138.980103 34.0 150.981506 65.0 158.927399 282.0 176.939896 166.0 223.004593 265.0 235.081497 118.0 241.013794 999.0 259.023285 184.0 303.138092 588.0 320.979797 334.0 338.994202 841.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344367 PEPMASS=247.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:6600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344367 SCANS=22828 50.441799 50.0 54.2616 49.0 59.012798 74.0 60.819599 49.0 71.012703 72.0 73.579697 53.0 84.084999 41.0 85.028503 142.0 89.0233 125.0 113.023399 271.0 129.055496 58.0 131.033905 82.0 143.034195 87.0 161.0448 327.0 175.087097 62.0 203.118805 90.0 247.058395 78.0 247.083405 88.0 247.119202 999.0 247.150208 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344368 PEPMASS=269.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 106.0534 Da; putative annotation: N/A; putative formula: C6H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344368 SCANS=22829 59.012798 617.0 71.012703 114.0 72.991997 117.0 74.023499 57.0 81.439201 50.0 85.028198 64.0 89.0177 76.0 89.023499 999.0 95.981003 45.0 101.0233 62.0 101.725899 47.0 107.048897 41.0 114.055 353.0 114.834396 42.0 114.844299 58.0 115.590103 49.0 123.043999 67.0 130.086304 142.0 131.034302 48.0 154.086502 140.0 155.081604 88.0 163.060196 239.0 163.073898 45.0 169.619202 45.0 171.149902 160.0 181.0504 107.0 183.149399 141.0 185.818497 44.0 197.0448 127.0 209.045105 370.0 210.077499 57.0 221.718201 60.0 223.082703 111.0 225.123993 52.0 225.160004 171.0 227.139099 155.0 227.794403 47.0 269.064209 241.0 269.116394 72.0 269.150208 677.0 269.184509 138.0 269.213104 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344369 PEPMASS=185.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 15.0176 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0158:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344369 SCANS=22830 80.964897 19.0 83.013298 10.0 97.029602 16.0 97.065697 25.0 98.0373 24.0 99.008698 16.0 109.029701 21.0 111.009102 14.0 113.024696 13.0 123.081802 57.0 125.9963 16.0 140.011902 27.0 141.056107 17.0 141.092407 95.0 142.027405 13.0 156.955795 15.0 169.968201 24.0 170.022293 999.0 185.011703 11.0 185.030807 20.0 185.046097 419.0 185.081299 85.0 185.1185 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344370 PEPMASS=405.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Peucenin (delta mass: 145.9303 Da; putative annotation: N/A; putative formula: C3H-2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:6546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344370 SCANS=22831 61.988098 35.0 62.058899 24.0 70.209198 64.0 70.212997 56.0 93.114098 26.0 118.471397 27.0 137.516403 25.0 159.044907 34.0 203.0345 248.0 204.038605 42.0 215.036102 101.0 216.037994 32.0 229.050003 131.0 231.066895 60.0 244.0737 49.0 259.097198 999.0 259.123993 61.0 260.099487 148.0 317.049103 32.0 333.043213 81.0 355.285614 31.0 361.039093 86.0 362.506104 29.0 395.230011 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344371 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 354.2055 Da; putative annotation: N/A; putative formula: C20H26N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G11_127:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344371 SCANS=22832 58.542599 27.0 59.013 999.0 61.028702 446.0 61.600101 28.0 69.033699 65.0 71.013199 230.0 71.335403 32.0 73.028702 183.0 81.034203 63.0 97.029198 253.0 105.055496 718.0 109.029297 556.0 109.931999 36.0 111.044197 36.0 114.031799 168.0 115.040001 70.0 126.032204 37.0 127.040199 182.0 145.050507 256.0 147.983002 38.0 149.081299 185.0 189.040207 44.0 189.077103 62.0 193.108093 72.0 237.134995 68.0 247.119904 81.0 277.129303 103.0 291.145599 49.0 321.155914 117.0 335.168793 39.0 363.968597 38.0 365.182098 105.0 385.318298 38.0 409.207886 252.0 462.578888 45.0 497.259796 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344372 PEPMASS=583.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 242.0956 Da; putative annotation: N/A; putative formula: C16H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344372 SCANS=22833 55.017899 249.0 59.012699 343.0 71.012703 233.0 72.991997 818.0 73.028503 999.0 75.007698 342.0 79.956299 424.0 80.963997 592.0 81.0336 240.0 83.049301 188.0 85.028397 311.0 87.007698 443.0 87.044296 286.0 93.033203 192.0 95.012497 236.0 95.048599 206.0 97.028198 294.0 99.007698 288.0 99.043701 515.0 101.0233 373.0 107.0494 284.0 109.028099 246.0 109.064301 186.0 111.043701 281.0 113.023399 325.0 113.059097 226.0 115.9198 233.0 116.927597 348.0 121.0644 269.0 123.044403 326.0 125.023201 427.0 125.059799 269.0 135.044006 341.0 137.059906 281.0 138.294098 186.0 139.039505 251.0 149.060394 215.0 149.095505 189.0 151.039597 234.0 163.075104 198.0 165.056 262.0 167.070297 253.0 169.048401 204.0 175.075195 272.0 191.070801 216.0 219.097 783.0 219.1241 833.0 259.097687 213.0 303.152405 316.0 583.224487 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344373 PEPMASS=259.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344373 SCANS=22834 54.276299 12.0 64.689201 14.0 76.467796 14.0 102.947701 64.0 109.028 18.0 113.662804 13.0 119.6436 14.0 139.9944 14.0 146.9375 85.0 147.044296 73.0 163.038895 15.0 171.080597 46.0 172.052002 55.0 185.060104 121.0 186.067596 19.0 187.056595 29.0 187.075806 690.0 189.055405 19.0 199.0401 22.0 213.054596 80.0 215.071396 87.0 216.042404 21.0 220.4245 58.0 222.841202 13.0 231.065796 881.0 241.050201 546.0 244.037292 158.0 257.045105 19.0 259.060913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344374 PEPMASS=429.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 236.0897 Da; putative annotation: N/A; putative formula: C9H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344374 SCANS=22835 57.0336 197.0 59.012798 617.0 71.012703 593.0 72.991997 473.0 73.028397 509.0 83.012802 208.0 85.028397 538.0 87.007797 320.0 89.023399 182.0 90.268898 185.0 96.958702 200.0 97.028099 321.0 97.191803 190.0 99.043999 325.0 101.023201 384.0 113.023201 228.0 115.038902 271.0 123.0439 223.0 125.872002 222.0 127.039703 204.0 127.452499 186.0 133.315704 177.0 136.6371 224.0 160.841293 248.0 163.075394 217.0 172.3479 200.0 175.060501 335.0 207.086807 999.0 225.673096 476.0 383.156006 397.0 429.145294 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344375 PEPMASS=185.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 9.9833 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344375 SCANS=22836 71.0121 147.0 72.991501 61.0 79.017303 338.0 80.075897 21.0 80.288399 19.0 80.930702 21.0 81.033096 38.0 83.012199 667.0 85.027901 417.0 85.167397 20.0 87.043297 26.0 93.361801 24.0 95.012299 999.0 96.9916 198.0 97.027901 309.0 99.007401 117.0 111.007301 442.0 112.986603 127.0 113.022903 689.0 123.007401 172.0 124.987 55.0 125.023201 26.0 127.002502 46.0 139.002396 350.0 141.018204 155.0 141.091293 21.0 152.981506 138.0 154.997406 279.0 157.013306 337.0 166.997299 90.0 181.990799 24.0 185.008804 180.0 185.081604 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344376 PEPMASS=603.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 438.0036 Da; putative annotation: N/A; putative formula: C18H20N2O-1P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0090_1:scan:4963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344376 SCANS=22837 50.864399 14.0 53.852901 14.0 57.033298 108.0 59.012699 34.0 64.951302 31.0 70.548698 13.0 70.718102 13.0 71.012497 19.0 74.005699 47.0 75.007401 16.0 77.887901 14.0 83.605904 15.0 85.028397 74.0 85.110802 15.0 86.0233 14.0 87.0075 34.0 99.007401 37.0 101.0233 25.0 111.007599 184.0 112.0028 58.0 112.445702 13.0 114.0186 98.0 128.033997 76.0 129.018295 459.0 135.029007 28.0 147.0289 999.0 148.031799 19.0 151.983398 49.0 154.013702 570.0 154.020798 26.0 155.016998 22.0 164.494507 14.0 173.985901 15.0 178.086594 16.0 185.267807 15.0 191.019104 737.0 192.022095 28.0 197.056107 30.0 204.050507 19.0 210.628799 13.0 270.011688 21.0 301.066803 39.0 302.716095 15.0 307.005493 29.0 343.380707 13.0 350.99649 310.0 397.410706 15.0 411.016998 90.0 422.093811 14.0 422.131287 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344377 PEPMASS=459.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Humulinone (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344377 SCANS=22838 50.962799 48.0 52.482899 49.0 57.0345 83.0 91.018501 79.0 95.049896 83.0 99.081497 133.0 101.0616 110.0 103.068001 60.0 111.045197 61.0 111.0811 55.0 125.060402 242.0 139.076202 510.0 141.055801 298.0 148.037094 51.0 165.056 106.0 179.070801 51.0 217.528397 114.0 217.547897 55.0 223.133698 558.0 231.569397 58.0 235.134705 82.0 242.971603 52.0 249.114395 111.0 263.12851 494.0 275.128601 115.0 281.141113 93.0 359.186493 101.0 377.196594 999.0 459.20401 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344378 PEPMASS=429.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.1527 Da; putative annotation: N/A; putative formula: C16H26O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B8_528:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344378 SCANS=22839 51.3382 80.0 59.012901 999.0 61.0285 440.0 69.033997 109.0 71.013199 356.0 71.618301 85.0 73.028801 201.0 75.755997 66.0 81.033699 72.0 97.029297 328.0 105.055603 727.0 109.029503 499.0 114.032501 131.0 115.040199 110.0 127.040199 307.0 145.050507 849.0 146.912094 77.0 161.014496 68.0 180.3582 81.0 189.040405 169.0 189.233795 77.0 219.158401 75.0 224.324402 89.0 277.128815 83.0 301.803101 82.0 321.155609 811.0 381.0224 81.0 409.208099 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344379 PEPMASS=409.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 40.0228 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344379 SCANS=22840 56.191399 200.0 57.033501 292.0 59.012699 872.0 71.012703 300.0 72.991997 999.0 73.028397 301.0 74.479897 305.0 74.561699 189.0 74.669601 193.0 75.007401 188.0 80.964104 502.0 83.049004 295.0 85.028397 434.0 87.007599 773.0 95.049202 199.0 96.959297 218.0 100.039497 240.0 107.049202 216.0 112.039299 377.0 113.023399 572.0 116.927597 218.0 121.064499 203.0 123.044197 218.0 133.065094 255.0 161.096497 286.0 163.0755 259.0 165.054794 219.0 170.045303 189.0 173.096497 349.0 175.075897 195.0 175.112198 208.0 187.112396 309.0 189.091705 326.0 191.106995 401.0 201.091599 237.0 209.920593 353.0 209.932007 407.0 216.103394 265.0 217.087006 241.0 217.123306 353.0 235.134003 256.0 250.597504 227.0 261.112701 232.0 304.1185 290.0 305.140015 214.0 332.02121 193.0 367.102692 490.0 371.169006 208.0 393.084106 283.0 409.115601 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344380 PEPMASS=245.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 75.9494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:3173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344380 SCANS=22841 79.955902 21.0 100.002502 12.0 108.020401 12.0 109.028 10.0 121.028198 12.0 123.043701 18.0 128.034195 11.0 130.086105 10.0 137.059692 14.0 151.038895 999.0 152.042206 94.0 153.054703 19.0 163.039093 105.0 179.034103 30.0 181.049896 48.0 230.996902 52.0 242.997406 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344381 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A7:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344381 SCANS=22842 55.5411 195.0 56.315399 155.0 57.033699 232.0 59.013199 999.0 59.676201 156.0 61.5928 161.0 71.013199 274.0 71.585701 185.0 72.9925 176.0 73.0289 270.0 79.706902 146.0 83.013397 506.0 85.029099 579.0 87.008301 320.0 87.044899 517.0 97.065498 206.0 99.044998 535.0 99.129204 172.0 113.061203 213.0 115.039597 314.0 125.060799 491.0 153.092606 498.0 157.087402 524.0 159.593307 200.0 171.101807 234.0 179.107605 316.0 189.113297 381.0 197.082199 581.0 197.118195 274.0 199.097305 320.0 215.129196 665.0 223.098297 293.0 241.107803 360.0 259.118591 996.0 259.155396 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344382 PEPMASS=665.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 162.0496 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_58:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344382 SCANS=22843 161.0327 814.0 161.038696 610.0 161.042801 853.0 161.046799 475.0 161.046799 756.0 161.048798 610.0 161.048798 853.0 162.048599 751.0 179.049194 352.0 222.065201 596.0 281.082794 999.0 323.100891 301.0 341.084686 577.0 341.102295 730.0 341.105194 450.0 341.111115 647.0 341.114014 327.0 341.114014 563.0 342.11261 487.0 383.1026 526.0 383.105713 327.0 383.111908 283.0 383.111908 487.0 383.111908 821.0 383.11499 480.0 383.121185 315.0 383.12439 378.0 383.127502 257.0 384.1203 417.0 384.126495 617.0 384.129608 315.0 425.116089 795.0 425.122711 371.0 425.129211 461.0 425.129211 501.0 426.129089 642.0 443.15271 454.0 503.164886 559.0 504.166992 642.0 545.153381 475.0 545.153381 661.0 545.171875 371.0 545.179321 461.0 545.186829 366.0 546.177917 392.0 546.18158 345.0 547.7052 385.0 587.99939 461.0 588.195984 396.0 665.216797 610.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344383 PEPMASS=623.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 446.3043 Da; putative annotation: N/A; putative formula: C28H38N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344383 SCANS=22844 57.0336 298.0 59.012901 965.0 61.987202 124.0 68.994598 167.0 69.0336 133.0 71.012703 662.0 72.991997 602.0 73.028297 224.0 75.007698 143.0 81.033203 103.0 83.012901 150.0 83.049004 138.0 85.028397 458.0 87.008003 441.0 87.043999 291.0 89.023399 329.0 95.013199 146.0 97.028503 233.0 97.064697 148.0 99.007797 942.0 99.044197 166.0 101.0233 406.0 107.048599 110.0 111.0075 116.0 112.984497 187.0 113.0233 728.0 117.017899 92.0 119.049202 156.0 123.044098 93.0 123.080597 273.0 127.039101 87.0 131.034195 95.0 135.0439 91.0 137.023407 114.0 141.018295 999.0 159.029404 147.0 163.039001 150.0 163.076508 97.0 249.147293 108.0 289.143585 147.0 291.160889 291.0 303.288788 221.0 308.535614 93.0 321.207611 164.0 399.28891 94.0 445.294006 184.0 463.307587 897.0 464.311096 306.0 581.924622 87.0 623.349792 769.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344384 PEPMASS=274.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-DL-glutamic acid - 30.0 eV (delta mass: 86.0731 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060119:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344384 SCANS=22845 66.2369 17.0 70.338898 14.0 71.753799 14.0 78.336899 14.0 81.968803 16.0 82.629402 16.0 89.771004 14.0 101.312798 16.0 104.243797 17.0 104.710999 14.0 107.9105 15.0 109.8311 17.0 124.054298 15.0 126.884003 14.0 128.035202 911.0 129.896896 15.0 131.434601 26.0 131.442596 44.0 131.447906 39.0 131.458206 39.0 131.4664 32.0 131.474197 28.0 131.480499 62.0 131.496201 28.0 131.503799 21.0 131.511398 32.0 131.529694 17.0 131.549698 15.0 134.071594 14.0 144.066605 56.0 145.086807 126.0 146.045898 55.0 155.384598 18.0 161.190002 22.0 170.045593 999.0 176.671494 16.0 180.018005 19.0 188.056305 247.0 192.066193 24.0 193.069305 59.0 194.045807 22.0 194.4617 16.0 213.592896 18.0 223.659607 15.0 230.139206 36.0 241.882599 19.0 251.950104 17.0 256.118591 719.0 256.242493 16.0 257.120911 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344385 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344385 SCANS=22846 57.033699 388.0 59.012798 872.0 69.0336 192.0 71.012802 458.0 72.991898 914.0 73.028503 982.0 75.007797 684.0 81.0336 241.0 83.049202 310.0 85.028603 497.0 87.007896 667.0 87.044197 386.0 89.023598 194.0 95.049599 208.0 97.028397 413.0 97.064903 193.0 99.007698 242.0 99.044098 415.0 101.023399 314.0 107.049004 207.0 109.028999 261.0 109.065102 305.0 111.044197 404.0 113.023201 386.0 113.0597 187.0 115.038902 271.0 123.044403 423.0 125.0233 237.0 125.059601 271.0 127.038498 277.0 135.0802 220.0 137.059998 348.0 139.039307 308.0 141.055496 231.0 151.076096 348.0 153.055405 244.0 163.075699 299.0 165.055206 194.0 165.090698 207.0 167.070999 302.0 177.092194 232.0 191.107101 209.0 205.086105 229.0 218.801498 999.0 303.161591 223.0 341.161285 191.0 351.145508 201.0 369.157501 258.0 387.114197 649.0 387.173187 992.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344386 PEPMASS=593.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 400.3339 Da; putative annotation: N/A; putative formula: C27H44O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344386 SCANS=22847 50.8256 164.0 51.334499 177.0 59.012299 182.0 62.869598 137.0 68.374298 164.0 71.012299 254.0 71.1399 158.0 72.671303 157.0 72.9916 483.0 75.007202 340.0 84.7155 201.0 85.027901 338.0 95.012398 177.0 99.007004 210.0 113.022903 999.0 135.044098 334.0 157.717102 181.0 174.954498 190.0 179.867599 167.0 195.540405 184.0 238.558502 174.0 417.3414 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344387 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 378.1316 Da; putative annotation: N/A; putative formula: C19H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098453_n:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344387 SCANS=22848 50.065601 222.0 58.529099 284.0 59.012299 584.0 63.1539 249.0 70.724602 240.0 71.012299 703.0 75.0075 325.0 80.725304 249.0 89.023102 999.0 91.294098 292.0 101.0233 347.0 106.367203 279.0 119.033699 670.0 179.055405 365.0 196.920303 325.0 211.059799 366.0 289.072693 487.0 301.107208 697.0 331.119995 442.0 446.485107 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344388 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 106.0277 Da; putative annotation: N/A; putative formula: C4H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098494_n:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344388 SCANS=22849 55.569599 181.0 58.216499 175.0 59.012402 999.0 71.000999 224.0 71.012398 806.0 79.424301 230.0 79.428902 223.0 85.745399 230.0 86.036903 191.0 88.986801 451.0 89.022903 794.0 99.043404 255.0 100.651901 227.0 101.023003 556.0 113.023201 276.0 121.027702 300.0 123.0299 249.0 153.054596 554.0 175.096207 298.0 177.055099 246.0 187.845001 253.0 257.082886 541.0 297.124115 230.0 581.229187 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344389 PEPMASS=320.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 141.0428 Da; putative annotation: N/A; putative formula: C6H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344389 SCANS=22850 52.870899 92.0 54.067501 84.0 54.427601 78.0 59.0126 511.0 63.9067 75.0 64.682297 92.0 70.978104 86.0 70.9813 178.0 71.012398 255.0 72.404701 70.0 84.116402 85.0 89.022903 103.0 96.671402 80.0 96.774696 91.0 96.780701 111.0 101.023102 107.0 140.033905 498.0 189.379593 96.0 292.05661 98.0 320.099213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344390 PEPMASS=889.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 386.1155 Da; putative annotation: N/A; putative formula: C17H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_RG2_01_8290:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344390 SCANS=22851 89.026497 61.0 101.022797 165.0 113.019897 103.0 113.038498 35.0 115.278397 30.0 119.035698 89.0 121.030602 40.0 123.011902 32.0 137.038498 27.0 137.058807 26.0 139.035202 71.0 143.031097 53.0 149.045593 31.0 161.042496 115.0 163.037994 80.0 163.080002 39.0 163.428497 53.0 169.049805 276.0 173.020599 29.0 176.047195 27.0 177.061295 41.0 179.055405 999.0 181.048294 60.0 183.067703 37.0 189.049698 28.0 189.065598 29.0 191.034607 42.0 195.063507 31.0 199.063004 28.0 212.059601 37.0 219.066299 56.0 223.062607 474.0 237.084 86.0 238.085602 27.0 241.072403 317.0 247.059402 41.0 259.078094 35.0 265.078094 80.0 271.062408 28.0 283.077209 45.0 295.082489 62.0 331.099091 36.0 332.108093 40.0 371.071991 30.0 371.101288 57.0 385.115295 252.0 403.122711 150.0 404.122711 37.0 421.135986 245.0 467.143188 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344391 PEPMASS=259.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_A11_529:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344391 SCANS=22852 55.6968 157.0 56.383999 154.0 59.013 224.0 59.092701 143.0 70.656097 176.0 71.013199 279.0 72.992302 154.0 75.008202 461.0 75.394096 161.0 79.140404 146.0 80.6754 151.0 81.259102 167.0 87.008499 302.0 87.709801 147.0 92.235397 164.0 97.198601 152.0 99.008202 269.0 111.009003 226.0 117.172997 168.0 129.019501 999.0 141.016998 263.0 191.020096 389.0 192.989502 190.0 203.072098 184.0 203.3414 165.0 204.249603 185.0 217.033203 275.0 247.104996 172.0 259.020599 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344392 PEPMASS=853.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 545.2284 Da; putative annotation: N/A; putative formula: C30H35N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:4435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344392 SCANS=22853 51.794601 32.0 55.0186 94.0 58.029701 62.0 59.0135 120.0 83.013603 165.0 85.029297 57.0 87.008499 792.0 100.040398 72.0 101.023903 32.0 113.0243 152.0 114.056702 37.0 119.035202 59.0 126.055801 141.0 138.056503 38.0 142.050903 293.0 154.050598 45.0 170.046097 89.0 181.507004 31.0 290.089386 999.0 443.51651 34.0 642.459229 35.0 705.336975 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344393 PEPMASS=234.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:14_b3t1_Nrp:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344393 SCANS=22854 84.196899 153.0 95.996597 167.0 103.626099 185.0 132.056 542.0 135.341995 184.0 136.365402 188.0 146.071701 607.0 190.097794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344394 PEPMASS=1325.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 1176.7364 Da; putative annotation: N/A; putative formula: C58H100N10O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344394 SCANS=22855 57.033699 71.0 59.012901 541.0 71.013 211.0 72.9925 37.0 73.028702 227.0 75.256897 36.0 85.0289 153.0 86.000397 50.0 86.012604 35.0 87.008102 226.0 87.044701 97.0 89.024002 123.0 101.0242 109.0 103.040001 101.0 113.025002 49.0 115.039803 225.0 119.0345 57.0 127.0401 98.0 131.034897 258.0 143.034805 276.0 145.0504 144.0 149.676605 42.0 153.986206 41.0 163.061295 199.0 169.123093 999.0 169.136703 79.0 189.0065 46.0 203.745804 44.0 205.071198 356.0 253.775803 46.0 257.128387 44.0 313.480988 43.0 313.681488 44.0 423.851715 53.0 445.757904 44.0 479.25 583.0 649.377625 167.0 675.392517 363.0 895.651184 57.0 913.954712 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344395 PEPMASS=631.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 470.2 Da; putative annotation: N/A; putative formula: C19H34O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344395 SCANS=22856 57.079201 313.0 59.012699 580.0 62.038399 341.0 71.012703 757.0 73.028297 492.0 79.017799 479.0 83.012703 844.0 95.012398 367.0 97.027901 679.0 99.007599 502.0 101.023201 921.0 113.0233 531.0 115.038803 507.0 117.054703 537.0 125.0233 604.0 161.044403 885.0 175.060196 642.0 221.575302 803.0 259.859406 298.0 337.11499 403.0 351.129303 999.0 388.582794 342.0 395.157288 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344396 PEPMASS=231.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 38.0141 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-rf:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344396 SCANS=22857 40.999401 400.0 41.996101 200.0 42.994701 171.0 44.012501 171.0 55.019199 200.0 59.013 999.0 60.436901 171.0 61.007401 171.0 61.9828 200.0 64.999397 200.0 67.020401 200.0 73.005798 200.0 74.993301 200.0 79.017197 200.0 79.956902 200.0 80.959099 400.0 84.678101 171.0 85.026398 799.0 86.438301 171.0 87.002296 200.0 89.004997 400.0 89.991501 171.0 96.956703 599.0 97.2836 171.0 98.021004 171.0 98.949898 171.0 101.060799 200.0 101.976997 171.0 103.019897 999.0 111.004501 999.0 123.033699 200.0 124.045898 200.0 125.027702 200.0 133.029495 599.0 143.050705 200.0 151.041107 599.0 154.934799 200.0 159.000397 200.0 160.017502 200.0 161.018097 200.0 171.132202 200.0 186.991302 200.0 187.974701 400.0 190.8974 400.0 201.986206 171.0 203.046204 171.0 204.020599 171.0 210.978394 171.0 215.9702 400.0 230.994202 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344397 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 11.9984 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:5435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344397 SCANS=22858 41.994801 856.0 61.980202 856.0 75.007599 856.0 95.0177 856.0 108.0392 856.0 109.0084 856.0 120.635201 856.0 122.020699 856.0 134.026505 999.0 135.030594 856.0 149.061203 856.0 164.073105 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344398 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 155.0587 Da; putative annotation: N/A; putative formula: C7H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344398 SCANS=22859 51.663502 56.0 53.928699 60.0 57.0336 90.0 58.0289 190.0 59.013 76.0 60.189899 58.0 69.033501 83.0 71.012901 176.0 72.992104 452.0 75.007797 999.0 75.901398 57.0 83.012604 96.0 85.028603 199.0 87.007797 847.0 89.023003 84.0 97.028198 120.0 98.060204 191.0 99.007896 164.0 100.039497 147.0 101.0233 177.0 102.055099 61.0 108.044701 83.0 112.039902 93.0 113.023399 131.0 115.002602 337.0 122.059998 71.0 125.872101 99.0 126.055199 104.0 129.018494 371.0 138.054092 68.0 152.070801 223.0 154.050705 292.0 216.050903 87.0 219.875702 424.0 224.058395 74.0 303.150513 84.0 306.109192 103.0 329.801605 69.0 350.105988 327.0 350.144501 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344399 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 124.0892 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344399 SCANS=22860 57.033798 243.0 59.012901 525.0 69.033798 180.0 71.012901 271.0 72.992203 566.0 73.028503 379.0 75.007797 358.0 83.012604 189.0 83.0494 183.0 85.028503 381.0 87.007797 304.0 87.044296 190.0 89.023598 142.0 95.049301 116.0 97.028503 247.0 99.007896 184.0 99.044197 319.0 101.023499 229.0 107.049599 124.0 109.028503 149.0 109.065102 196.0 111.044502 287.0 113.023598 168.0 113.059898 206.0 115.038902 219.0 121.065102 177.0 123.044296 241.0 123.080399 141.0 125.023399 186.0 125.059998 252.0 127.075401 120.0 129.018295 115.0 135.0802 120.0 137.060394 223.0 139.075897 185.0 141.054901 160.0 143.034607 142.0 145.050903 121.0 165.055298 129.0 167.070007 111.0 193.086502 118.0 219.025803 332.0 219.053101 392.0 303.154694 117.0 317.107086 188.0 317.146301 181.0 325.130005 188.0 329.122314 140.0 343.140015 150.0 361.151306 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344400 PEPMASS=394.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 200.9745 Da; putative annotation: N/A; putative formula: C6H5NO3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344400 SCANS=22861 51.3694 86.0 53.199299 82.0 57.062099 87.0 59.012402 476.0 65.7789 81.0 66.537201 100.0 68.451599 80.0 68.870697 97.0 71.012299 218.0 72.9916 111.0 73.822701 112.0 75.007301 96.0 83.7332 94.0 85.028099 700.0 87.007301 126.0 99.007202 181.0 103.002197 115.0 113.022903 581.0 217.977798 999.0 270.289886 119.0 311.257111 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344401 PEPMASS=596.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 427.4651 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P14:scan:16349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344401 SCANS=22862 151.037292 892.0 237.2202 611.0 263.293915 242.0 294.177887 999.0 366.453003 107.0 399.536011 107.0 460.483002 107.0 550.516602 456.0 550.516602 495.0 550.516602 563.0 550.520325 504.0 550.967773 107.0 551.523682 795.0 551.654297 262.0 593.661621 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344402 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 62.0315 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344402 SCANS=22863 59.012402 269.0 63.754398 199.0 71.012604 394.0 88.641701 178.0 88.903397 208.0 89.0233 950.0 90.922401 203.0 91.407303 211.0 99.007401 380.0 101.023201 670.0 112.983902 241.0 116.927101 480.0 149.044601 513.0 172.895096 201.0 190.9142 242.0 191.055099 215.0 283.108704 314.0 297.078888 264.0 309.079987 327.0 327.124207 971.0 339.123199 557.0 341.114288 315.0 503.157104 219.0 505.147797 431.0 519.243408 999.0 565.170227 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344403 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0631 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344403 SCANS=22864 57.0336 93.0 59.012901 496.0 62.804401 72.0 69.033699 108.0 71.012802 516.0 72.992104 520.0 73.028503 337.0 75.007698 266.0 81.033798 83.0 83.013 151.0 83.049103 79.0 85.028397 512.0 87.007896 412.0 87.044296 161.0 89.023598 74.0 95.049103 498.0 96.044296 78.0 97.028297 551.0 99.007599 131.0 99.044403 154.0 101.0233 429.0 109.028503 83.0 111.044502 156.0 113.023804 352.0 115.002998 83.0 115.039299 307.0 123.044296 269.0 125.060097 108.0 127.039101 123.0 129.018707 104.0 131.034393 99.0 138.055801 80.0 139.039001 174.0 141.054993 157.0 157.0504 217.0 163.060898 364.0 167.0345 123.0 167.886597 72.0 177.077805 90.0 181.050705 85.0 185.045593 190.0 201.076508 415.0 221.155106 114.0 225.615204 137.0 225.636398 110.0 249.088104 98.0 249.122498 159.0 275.111694 201.0 293.087097 389.0 293.121887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344404 PEPMASS=465.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 270.183 Da; putative annotation: N/A; putative formula: C15H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_A11_529:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344404 SCANS=22865 51.516701 101.0 52.050098 115.0 54.2682 96.0 57.033901 212.0 58.084099 101.0 59.013302 101.0 67.970001 119.0 71.013496 144.0 72.951401 120.0 79.691399 114.0 84.492302 107.0 95.307198 112.0 99.008301 157.0 126.897697 149.0 129.019501 832.0 152.882294 145.0 176.619202 130.0 177.040298 291.0 195.354401 130.0 225.149307 244.0 243.160706 536.0 247.138199 125.0 287.186401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344405 PEPMASS=827.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 648.2163 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344405 SCANS=22866 59.0131 149.0 71.011902 226.0 71.012497 530.0 71.0131 864.0 71.013603 999.0 71.014198 693.0 71.014801 348.0 72.991798 139.0 72.992401 182.0 72.992996 169.0 85.029404 157.0 89.024002 166.0 89.024803 176.0 101.0224 222.0 101.023399 478.0 101.024399 543.0 101.025299 374.0 101.026299 155.0 125.314102 136.0 179.052994 172.0 179.055298 258.0 179.057495 270.0 179.059799 202.0 221.061401 189.0 221.064499 275.0 221.067596 283.0 221.070694 207.0 304.052795 137.0 323.088898 202.0 323.094513 463.0 323.099915 525.0 323.105499 352.0 323.110992 161.0 341.1026 201.0 341.108612 230.0 341.114594 187.0 365.965698 139.0 383.111115 203.0 383.118195 270.0 383.125305 249.0 383.132385 156.0 401.467407 141.0 545.160095 196.0 545.17218 241.0 545.184204 204.0 740.38208 147.0 740.401184 207.0 740.420288 209.0 740.439392 155.0 785.381409 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344406 PEPMASS=514.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.0246 Da; putative annotation: N/A; putative formula: C13H11N3O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_posneg:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344406 SCANS=22867 71.012901 125.0 71.0131 257.0 71.013397 398.0 71.013702 404.0 71.014 259.0 71.014297 122.0 72.992302 119.0 72.992599 203.0 72.992897 264.0 72.993202 204.0 72.9935 118.0 85.028503 119.0 85.028801 282.0 85.029198 459.0 85.029602 525.0 85.029999 368.0 85.030296 196.0 95.013901 137.0 95.014297 108.0 113.022903 218.0 113.023499 503.0 113.024002 813.0 113.024597 893.0 113.0252 608.0 113.025703 317.0 175.023499 125.0 175.024597 175.0 175.025696 146.0 193.033096 131.0 193.034393 219.0 193.035706 261.0 193.037003 189.0 216.056503 198.0 216.058105 300.0 216.059601 285.0 216.061096 180.0 260.042206 119.0 260.044189 399.0 260.046204 722.0 260.048187 999.0 260.050201 841.0 260.052185 508.0 260.054199 202.0 294.031189 130.0 294.0336 241.0 294.036011 343.0 294.038391 299.0 294.040802 182.0 514.283508 121.0 514.289124 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344407 PEPMASS=337.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 126.9143 Da; putative annotation: N/A; putative formula: H2NO-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344407 SCANS=22868 57.033501 59.0 59.012798 439.0 71.012802 526.0 72.992104 139.0 73.028503 165.0 75.007797 261.0 78.958 103.0 80.964203 56.0 81.033501 37.0 83.012802 51.0 85.028503 612.0 87.007698 495.0 89.023399 293.0 95.012703 133.0 96.959198 78.0 96.968597 43.0 97.028503 57.0 99.007797 180.0 99.044197 38.0 101.023399 206.0 103.002701 111.0 103.919197 52.0 109.028603 36.0 111.007797 64.0 111.018997 67.0 112.984802 45.0 113.023499 999.0 115.0028 66.0 115.039299 40.0 117.018303 91.0 127.039398 55.0 129.018295 121.0 131.034195 70.0 143.034195 92.0 161.044907 66.0 163.060699 109.0 175.024307 120.0 191.055801 43.0 193.035202 87.0 193.071396 209.0 210.768402 38.0 247.999298 92.0 261.061707 117.0 279.072388 51.0 291.109009 44.0 292.996704 48.0 293.088409 49.0 294.004395 40.0 337.076599 95.0 337.111603 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344408 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of YP2278000 - 40.0 eV (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S1_W1:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344408 SCANS=22869 65.039597 40.0 107.050903 999.0 118.040802 538.0 119.049698 918.0 163.040695 854.0 178.088303 396.0 180.067993 698.0 222.076996 74.0 222.0896 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344409 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344409 SCANS=22870 51.412102 149.0 59.012699 392.0 62.505699 154.0 64.885399 160.0 73.028 184.0 73.923103 158.0 79.771698 156.0 86.023499 257.0 89.0233 299.0 100.039497 207.0 101.023102 333.0 105.431801 160.0 112.039299 414.0 128.034302 999.0 128.043396 189.0 130.050003 357.0 142.049606 467.0 160.060394 318.0 220.082108 275.0 248.946198 168.0 267.701385 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344410 PEPMASS=345.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 196.0854 Da; putative annotation: N/A; putative formula: C9H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344410 SCANS=22871 59.012901 104.0 61.987301 62.0 66.925903 61.0 71.012802 393.0 72.008003 189.0 73.028297 102.0 74.023598 318.0 85.028297 207.0 87.0075 96.0 88.0392 127.0 89.0177 83.0 89.023399 999.0 97.307999 52.0 99.007103 60.0 101.023201 63.0 111.007599 208.0 128.033997 147.0 130.085999 135.0 130.654999 70.0 131.033905 228.0 148.281494 79.0 151.025696 88.0 168.066299 87.0 181.096802 78.0 191.081802 225.0 199.107697 128.0 208.097305 143.0 221.3573 87.0 221.380493 70.0 243.098404 541.0 252.650406 57.0 283.130188 352.0 287.123199 166.0 299.092896 58.0 301.158997 146.0 306.192108 81.0 315.174591 100.0 317.099304 121.0 327.153107 76.0 330.94101 61.0 345.109802 267.0 345.190704 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344411 PEPMASS=1341.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 676.3516 Da; putative annotation: N/A; putative formula: C35H48N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8343:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344411 SCANS=22872 89.025597 42.0 95.014503 12.0 99.010101 22.0 101.025002 72.0 113.025398 128.0 119.035301 81.0 125.024803 100.0 131.035294 78.0 137.025696 13.0 143.0354 26.0 159.029495 14.0 161.0457 204.0 179.056305 192.0 203.054199 12.0 221.067307 516.0 222.071106 35.0 263.078186 213.0 264.082489 13.0 323.100891 34.0 329.087799 23.0 341.110107 36.0 365.109497 21.0 383.120209 536.0 384.12619 40.0 423.324402 15.0 439.321014 17.0 467.140015 104.0 467.316895 11.0 468.142914 17.0 485.156799 40.0 485.328094 999.0 486.331207 157.0 499.35321 17.0 527.154419 13.0 527.340881 29.0 569.35083 74.0 570.356995 16.0 647.20459 454.0 647.381897 178.0 648.210022 77.0 648.381226 25.0 869.454529 31.0 953.476318 442.0 954.479309 145.0 955.480225 24.0 1133.537354 441.0 1134.545166 180.0 1135.547852 35.0 1295.585938 28.0 1296.604126 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344412 PEPMASS=485.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 306.027 Da; putative annotation: N/A; putative formula: C7H16O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344412 SCANS=22873 59.014 161.0 68.116302 50.0 71.013901 446.0 85.029404 371.0 89.024696 198.0 92.631203 52.0 95.014099 147.0 101.024696 140.0 113.024597 999.0 119.034897 80.0 133.876602 46.0 138.610703 53.0 143.035202 155.0 161.045807 385.0 179.050797 109.0 189.873901 59.0 202.869003 48.0 221.048904 69.0 223.348099 53.0 247.671204 49.0 248.063004 65.0 279.323303 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344413 PEPMASS=184.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 95.9368 Da; putative annotation: N/A; putative formula: H2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344413 SCANS=22874 51.8801 27.0 55.671902 27.0 56.9953 999.0 58.0056 180.0 58.056999 25.0 59.013401 266.0 59.984901 133.0 60.992599 368.0 61.787399 28.0 64.8899 24.0 65.002899 75.0 68.834999 27.0 71.013603 153.0 72.992798 314.0 73.759201 25.0 84.023499 32.0 85.381699 29.0 89.024498 437.0 91.040001 385.0 107.050301 33.0 114.958199 36.0 114.965103 71.0 122.117203 31.0 122.967697 125.0 124.010696 32.0 140.977997 65.0 153.205307 32.0 154.966797 27.0 180.572403 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344414 PEPMASS=305.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETIC ACID (delta mass: 131.0226 Da; putative annotation: N/A; putative formula: C5H9NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344414 SCANS=22875 59.014702 200.0 61.986801 599.0 66.027298 171.0 75.003899 200.0 80.959999 200.0 84.0401 171.0 85.011703 200.0 88.011597 171.0 94.0298 171.0 96.954903 200.0 99.006897 200.0 101.061897 171.0 111.002701 171.0 114.983803 200.0 122.977303 200.0 125.027397 200.0 130.082596 200.0 135.0289 171.0 136.0466 200.0 137.022095 200.0 139.033096 200.0 142.038696 171.0 143.057205 171.0 147.043304 171.0 150.051102 171.0 154.985397 171.0 155.137604 171.0 157.086807 200.0 159.0569 171.0 160.2556 171.0 161.0233 171.0 163.044907 171.0 165.050095 200.0 173.117905 200.0 174.062195 200.0 177.114502 200.0 179.003006 200.0 185.062897 200.0 209.094406 200.0 213.059692 200.0 223.053802 200.0 235.059799 200.0 237.0896 599.0 244.950699 200.0 257.053497 200.0 259.074188 999.0 261.102692 400.0 269.146088 200.0 286.98291 200.0 305.072815 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344415 PEPMASS=305.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 94.0077 Da; putative annotation: N/A; putative formula: C4H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:3450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344415 SCANS=22876 59.012501 336.0 59.012901 583.0 59.013401 735.0 59.013802 550.0 59.014198 307.0 69.033699 197.0 69.034203 349.0 69.034798 213.0 71.012299 411.0 71.012901 724.0 71.013496 964.0 71.014 769.0 71.014603 449.0 72.992599 176.0 72.993202 180.0 85.027702 209.0 85.028503 386.0 85.029198 537.0 85.0299 444.0 85.030701 256.0 87.0084 186.0 87.009102 183.0 89.023102 331.0 89.023903 547.0 89.024696 579.0 89.025497 382.0 89.026299 189.0 97.029503 204.0 97.030403 176.0 101.022797 303.0 101.023697 505.0 101.024696 593.0 101.025597 416.0 101.026604 217.0 111.019203 217.0 111.020302 348.0 111.0214 183.0 115.017998 296.0 115.019096 634.0 115.020302 996.0 115.0215 999.0 115.022697 636.0 115.023804 297.0 157.0327 184.0 305.092285 234.0 305.09729 521.0 305.102386 832.0 305.107391 847.0 305.112488 539.0 305.117493 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344416 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 360.0832 Da; putative annotation: N/A; putative formula: C15H8N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_11_HILICneg:scan:13158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344416 SCANS=22877 44.6493 210.0 50.409199 224.0 59.014198 460.0 71.014099 412.0 71.032799 222.0 71.759399 272.0 89.024902 459.0 165.713699 220.0 179.0569 229.0 186.892303 226.0 190.337097 217.0 262.89621 211.0 341.110809 395.0 342.112091 466.0 361.2995 238.0 404.802704 243.0 504.166412 999.0 519.555786 257.0 538.137512 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344417 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344417 SCANS=22878 50.444698 236.0 57.0336 373.0 59.012901 639.0 59.9814 202.0 63.782799 208.0 71.012901 325.0 72.992203 342.0 73.028297 938.0 79.313202 233.0 83.013 252.0 83.049202 268.0 85.028503 398.0 87.007599 305.0 87.044098 237.0 97.028503 276.0 101.023399 329.0 109.028397 281.0 113.023003 375.0 114.1642 249.0 163.076599 243.0 173.097702 220.0 174.415604 197.0 180.064804 215.0 180.089905 206.0 196.655502 214.0 200.675293 241.0 213.127594 289.0 215.106506 215.0 225.828995 423.0 273.112793 235.0 285.112213 285.0 365.058685 277.0 391.178314 277.0 410.543213 271.0 437.138611 776.0 437.19809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344418 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 264.1 Da; putative annotation: N/A; putative formula: C14H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344418 SCANS=22879 57.033699 160.0 59.012901 570.0 71.012901 346.0 72.992401 592.0 73.028397 882.0 75.007698 327.0 83.013 155.0 85.028397 373.0 87.007698 545.0 87.044098 236.0 95.049301 254.0 97.028702 303.0 97.065201 157.0 99.007599 196.0 99.044296 284.0 101.023697 207.0 109.028702 281.0 109.065201 213.0 111.044601 231.0 113.024002 288.0 113.059799 223.0 115.039101 206.0 121.0653 264.0 123.044197 244.0 125.022797 218.0 135.080902 187.0 137.060104 270.0 149.060699 217.0 151.039307 169.0 161.0961 236.0 177.056107 146.0 179.070908 161.0 187.076004 195.0 193.085999 199.0 203.107697 176.0 205.0867 232.0 218.9552 999.0 229.123398 146.0 245.117203 187.0 247.098206 169.0 257.118988 192.0 261.114014 182.0 263.091614 212.0 291.123993 147.0 303.152496 218.0 305.139801 157.0 349.129791 224.0 381.1521 506.0 391.139313 149.0 427.15799 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344419 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_012:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344419 SCANS=22880 57.033501 256.0 59.012699 397.0 71.012604 342.0 73.028198 184.0 85.028397 233.0 87.007103 999.0 101.021797 128.0 101.939301 288.0 129.017303 189.0 147.903793 161.0 149.337097 152.0 151.044693 115.0 162.892395 297.0 163.897903 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344420 PEPMASS=1051.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 706.2684 Da; putative annotation: N/A; putative formula: C31H46O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344420 SCANS=22881 101.023499 51.0 110.589798 38.0 113.023003 55.0 125.023399 150.0 135.044098 90.0 146.036407 161.0 149.059906 292.0 161.023407 60.0 161.046707 57.0 161.059906 412.0 164.046097 57.0 165.054703 446.0 166.063004 106.0 167.070404 316.0 173.513794 52.0 173.536407 360.0 173.587799 48.0 177.055099 78.0 179.054703 194.0 179.070496 780.0 221.080002 112.0 275.018311 68.0 300.997711 132.0 315.122711 119.0 327.122803 719.0 345.133301 214.0 447.714111 54.0 525.196777 999.0 526.201416 129.0 895.643188 61.0 933.09198 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344421 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 132.0573 Da; putative annotation: N/A; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_E:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344421 SCANS=22882 59.013 367.0 65.706802 59.0 71.013199 410.0 72.992599 93.0 73.028999 66.0 74.4366 49.0 75.008102 999.0 78.677902 60.0 79.956596 85.0 80.9646 96.0 81.033997 110.0 85.0289 695.0 87.008202 275.0 89.023697 60.0 90.985603 51.0 113.0243 631.0 126.055901 120.0 145.2043 54.0 149.060699 306.0 151.483994 61.0 166.923599 67.0 169.032104 72.0 185.118103 82.0 192.991501 75.0 195.102097 91.0 212.002701 695.0 217.051193 99.0 229.018204 712.0 229.145004 106.0 230.021301 79.0 230.176407 90.0 237.077194 81.0 250.011597 121.0 254.104202 118.0 255.134293 71.0 255.405106 87.0 297.098785 916.0 297.132812 139.0 297.171295 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344422 PEPMASS=248.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 89.0111 Da; putative annotation: N/A; putative formula: C2H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344422 SCANS=22883 51.318501 15.0 58.028801 50.0 66.380501 17.0 71.012901 24.0 72.007797 21.0 85.039902 23.0 96.008102 50.0 112.0028 144.0 115.054298 999.0 118.387901 16.0 121.028397 42.0 124.003304 23.0 125.010902 37.0 129.518707 19.0 131.049393 58.0 131.541 19.0 135.044296 128.0 136.048004 60.0 142.064896 25.0 143.049301 132.0 158.037292 44.0 158.060501 66.0 159.044296 496.0 160.040497 23.0 174.055893 40.0 175.039398 69.0 178.050201 132.0 184.040298 81.0 186.055405 93.0 187.020294 17.0 187.039398 742.0 202.050507 536.0 203.035095 99.0 224.5271 24.0 230.045303 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344423 PEPMASS=579.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 104.0108 Da; putative annotation: N/A; putative formula: C3H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B3:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344423 SCANS=22884 55.4184 209.0 55.870399 178.0 56.443501 180.0 59.013199 999.0 65.322197 212.0 67.728104 217.0 71.013298 306.0 73.3433 197.0 75.267403 204.0 85.029503 237.0 89.024101 591.0 95.3479 308.0 101.024399 502.0 103.002899 228.0 119.035004 364.0 154.026901 614.0 169.050903 947.0 210.565506 236.0 211.7211 242.0 288.061615 271.0 398.963104 265.0 504.980194 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344424 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 248.1058 Da; putative annotation: N/A; putative formula: C15H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344424 SCANS=22885 57.0336 245.0 59.012901 373.0 59.436401 193.0 59.469002 165.0 60.442799 153.0 68.9375 142.0 71.012802 222.0 71.747299 152.0 72.992203 421.0 73.028603 416.0 75.007797 173.0 83.049004 219.0 85.019699 162.0 85.028397 286.0 87.007698 363.0 97.028297 233.0 99.044296 203.0 101.023697 281.0 109.029099 195.0 111.0438 207.0 113.0233 192.0 116.048103 164.0 116.927902 182.0 138.055695 191.0 139.038895 213.0 149.059692 201.0 151.0392 179.0 163.074707 193.0 165.054993 211.0 167.069504 150.0 191.070099 182.0 219.026993 441.0 219.053101 999.0 303.132996 222.0 439.166107 249.0 485.171387 648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344425 PEPMASS=541.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 285.239 Da; putative annotation: N/A; putative formula: C11H27N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:23_Lab_33_A_Neg_MS2_3_28_07_2021:scan:3312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344425 SCANS=22886 101.001198 250.0 119.058998 250.0 135.053802 250.0 151.051498 250.0 153.057098 250.0 164.893005 250.0 164.985992 250.0 167.327301 250.0 169.060898 250.0 169.088806 250.0 170.978195 250.0 182.982101 250.0 182.987701 250.0 184.675598 250.0 185.086197 250.0 193.085205 250.0 201.687805 250.0 227.814499 250.0 236.083405 250.0 237.0784 250.0 241.125595 250.0 249.222794 250.0 254.121201 250.0 255.098099 250.0 255.230194 500.0 255.233398 999.0 256.085114 250.0 256.089996 250.0 256.104706 250.0 256.125885 250.0 256.232086 500.0 256.237 749.0 256.241913 749.0 256.8237 250.0 257.100189 250.0 257.23111 250.0 257.232697 250.0 257.23761 749.0 257.244202 999.0 258.238586 500.0 477.354614 250.0 478.298096 250.0 483.269714 250.0 493.333008 250.0 495.290894 250.0 495.306793 250.0 495.331787 500.0 541.33783 500.0 541.370972 250.0 541.375671 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344426 PEPMASS=419.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 226.1945 Da; putative annotation: N/A; putative formula: C14H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344426 SCANS=22887 57.034401 29.0 59.013699 100.0 71.013901 190.0 72.993202 51.0 75.008797 288.0 85.029503 216.0 87.008797 73.0 89.024597 40.0 95.013901 37.0 99.008904 49.0 100.004097 343.0 103.003601 16.0 111.019997 20.0 113.024498 349.0 115.0037 18.0 117.019203 19.0 129.019501 19.0 139.004196 13.0 157.014297 28.0 175.025497 30.0 186.016296 20.0 221.155594 47.0 225.186096 66.0 231.013504 16.0 234.999207 24.0 243.196701 287.0 244.199799 37.0 255.006104 49.0 266.986694 23.0 275.013 39.0 283.110107 27.0 294.982086 21.0 295.018585 17.0 401.218689 27.0 419.229706 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344427 PEPMASS=485.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 336.0111 Da; putative annotation: N/A; putative formula: C12H4N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344427 SCANS=22888 54.157001 81.0 55.054501 76.0 57.419498 99.0 59.013199 281.0 62.5728 84.0 66.506203 99.0 71.013298 308.0 72.248703 103.0 80.816498 113.0 81.708 93.0 87.0084 148.0 88.427597 95.0 89.024101 779.0 93.034302 393.0 99.045502 106.0 101.0242 397.0 111.045097 293.0 113.0243 133.0 119.050201 110.0 125.0243 177.0 131.035004 179.0 133.014206 203.0 137.0242 209.0 144.827698 97.0 149.045593 371.0 150.712997 112.0 173.045502 999.0 189.018997 178.0 190.057098 115.0 191.035797 203.0 191.055893 581.0 193.014008 203.0 197.865402 114.0 200.056595 156.0 209.297302 110.0 217.014404 237.0 222.297302 117.0 235.024902 278.0 247.046204 299.0 249.039795 670.0 265.831696 123.0 275.019196 166.0 278.367798 102.0 300.997986 299.0 302.233093 115.0 304.007812 120.0 310.358704 116.0 358.307892 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344428 PEPMASS=470.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 279.131 Da; putative annotation: N/A; putative formula: C11H21NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344428 SCANS=22889 51.808399 17.0 53.841702 17.0 59.013199 20.0 71.013397 47.0 73.028999 59.0 75.008301 38.0 85.029198 29.0 86.230202 23.0 89.024002 46.0 93.034401 198.0 96.969498 28.0 101.0243 61.0 102.214996 20.0 102.5047 20.0 103.0037 41.0 111.045303 127.0 112.049004 23.0 113.024498 65.0 115.0037 110.0 116.0718 149.0 119.035103 21.0 128.035507 28.0 129.019608 33.0 131.451294 25.0 133.014404 647.0 134.017899 39.0 135.0298 105.0 137.024399 33.0 143.035095 32.0 155.035095 86.0 157.478195 23.0 161.0457 31.0 165.040497 49.0 173.045502 587.0 177.019394 139.0 179.034805 38.0 188.092804 61.0 191.056107 999.0 192.059799 66.0 193.014496 39.0 202.998505 35.0 221.009201 104.0 246.988205 275.0 256.810608 25.0 263.019989 35.0 297.121002 25.0 300.444885 24.0 304.102814 21.0 323.967712 22.0 444.608795 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344429 PEPMASS=705.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 524.123 Da; putative annotation: N/A; putative formula: C30H24N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_9_HILICneg:scan:14297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344429 SCANS=22890 59.014198 276.0 71.014297 213.0 73.029701 190.0 89.024696 350.0 101.024399 664.0 119.035797 182.0 161.0457 999.0 162.049194 348.0 163.0513 303.0 179.057297 454.0 195.849792 144.0 221.066696 328.0 222.070694 167.0 224.113998 138.0 289.144196 147.0 341.108002 155.0 343.115814 153.0 383.119812 217.0 384.120514 169.0 385.127411 320.0 547.17688 548.0 565.322205 158.0 589.192871 294.0 705.2099 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344430 PEPMASS=654.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 475.3661 Da; putative annotation: N/A; putative formula: C29H49NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D5:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344430 SCANS=22891 59.013302 649.0 60.5359 254.0 68.341698 279.0 72.722504 302.0 87.492302 304.0 89.0243 999.0 101.025002 346.0 113.024696 406.0 114.630096 332.0 172.238602 321.0 178.320099 321.0 179.056198 416.0 262.770203 359.0 594.05957 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344431 PEPMASS=250.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092114:Chabo_12_neg:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344431 SCANS=22892 80.964699 18.0 118.066299 14.0 120.045502 25.0 134.061401 10.0 162.020401 17.0 162.056198 999.0 162.091599 18.0 206.045807 289.0 206.079193 34.0 250.037094 77.0 250.072296 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344432 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 85.0376 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344432 SCANS=22893 53.860401 11.0 57.863201 11.0 85.343803 11.0 112.724899 12.0 128.035507 72.0 130.087204 84.0 156.030304 25.0 156.277206 12.0 171.184998 13.0 193.792694 11.0 202.068893 13.0 202.078796 999.0 203.082306 158.0 223.109406 32.0 241.120102 24.0 287.045685 24.0 287.125488 45.0 287.150299 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344433 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 5.4232 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S027:scan:4005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344433 SCANS=22894 130.057098 50.0 154.061401 54.0 155.065201 218.0 171.064194 633.0 171.081802 401.0 172.071106 999.0 173.083496 460.0 174.962601 144.0 177.027206 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344434 PEPMASS=433.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304667 14,15-Dehydro-16-epi-vincamine (delta mass: 82.1647 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project01_P_A_QC_NIST_L_002_NEG_09Dec16_Brandi-WCSH8002:scan:4811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344434 SCANS=22895 255.547607 11.0 269.129089 44.0 283.07019 31.0 335.035492 25.0 343.324188 13.0 351.174408 403.0 365.351593 98.0 373.318909 999.0 373.985687 39.0 375.310608 22.0 389.294891 21.0 414.557312 19.0 415.163086 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344435 PEPMASS=343.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_038:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344435 SCANS=22896 57.033298 685.0 59.0126 906.0 69.033501 243.0 71.012802 347.0 72.991798 852.0 73.029099 362.0 75.007202 292.0 83.0494 398.0 85.027901 594.0 87.007103 827.0 87.0438 255.0 95.049004 203.0 97.028 396.0 97.0634 341.0 99.043999 445.0 101.023598 206.0 109.064796 394.0 111.044197 482.0 111.080002 309.0 113.022797 369.0 113.059196 250.0 115.037903 299.0 121.0653 438.0 123.043602 428.0 123.080299 374.0 125.059898 418.0 127.038498 336.0 133.065308 221.0 135.043198 257.0 135.079803 543.0 137.059998 410.0 137.093796 294.0 139.074905 424.0 147.079102 255.0 149.058807 258.0 149.0952 999.0 151.0746 393.0 153.053604 369.0 153.088806 200.0 165.089798 495.0 167.069199 376.0 167.105103 310.0 175.076797 350.0 175.109695 745.0 177.088898 440.0 193.085297 524.0 193.122299 279.0 219.103897 255.0 281.098999 248.0 343.106506 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344436 PEPMASS=479.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 275.1527 Da; putative annotation: N/A; putative formula: C9H21N7OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-2:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344436 SCANS=22897 59.7561 16.0 72.007401 16.0 84.007599 16.0 112.002701 54.0 113.010498 382.0 117.069397 16.0 128.033905 13.0 130.064697 21.0 144.029007 51.0 160.075806 222.0 172.075699 13.0 184.112503 64.0 186.055298 131.0 204.066101 999.0 216.065994 23.0 218.081802 148.0 236.092606 147.0 248.093002 19.0 364.105408 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344437 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 25.9953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_099:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344437 SCANS=22898 51.486099 354.0 55.504501 300.0 57.034 561.0 59.012798 999.0 71.012299 318.0 72.9925 708.0 73.028801 392.0 79.053596 313.0 85.028198 384.0 87.007301 531.0 95.050003 339.0 97.028099 417.0 99.043503 377.0 122.059601 356.0 138.055893 516.0 152.036301 353.0 161.094803 299.0 173.095505 591.0 179.737701 344.0 195.526596 314.0 199.109497 348.0 217.124893 399.0 279.13739 366.0 291.174286 291.0 315.184509 297.0 323.103607 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344438 PEPMASS=459.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Zinterol (delta mass: 82.0848 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank02:scan:7985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344438 SCANS=22899 217.072495 247.0 291.0513 239.0 299.14621 95.0 299.14621 144.0 299.148987 208.0 299.15451 423.0 299.973907 53.0 300.662292 27.0 359.145691 315.0 359.148712 281.0 359.151703 159.0 359.151703 293.0 359.151703 999.0 359.154785 188.0 359.157806 271.0 359.160797 195.0 359.272186 53.0 359.483002 229.0 360.158112 232.0 360.755402 166.0 361.168915 249.0 395.174713 359.0 413.334106 237.0 413.343811 217.0 413.346985 256.0 414.268097 264.0 414.365112 27.0 414.384491 27.0 417.190094 286.0 459.206909 484.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344439 PEPMASS=355.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 176.0094 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344439 SCANS=22900 51.956902 13.0 57.033199 38.0 58.028301 14.0 59.012501 215.0 59.0383 12.0 62.0317 14.0 64.992302 12.0 71.012398 139.0 72.991798 24.0 73.027901 19.0 73.381699 12.0 75.007401 60.0 77.4599 14.0 77.5924 16.0 83.695503 15.0 85.028099 246.0 87.007301 68.0 89.023102 65.0 95.012604 72.0 95.468102 14.0 99.007401 107.0 102.987602 16.0 103.002502 33.0 111.0438 99.0 113.023102 232.0 115.002403 28.0 117.017998 58.0 122.034599 117.0 123.811798 17.0 126.987602 22.0 129.017807 16.0 152.879501 18.0 164.033401 100.0 175.024002 26.0 179.056793 999.0 179.072906 28.0 287.077087 77.0 304.619598 17.0 309.058502 21.0 325.269104 16.0 355.090912 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344440 PEPMASS=450.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 257.1421 Da; putative annotation: N/A; putative formula: C9H19N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344440 SCANS=22901 54.923 122.0 59.012501 436.0 71.012497 372.0 72.9916 198.0 75.0075 330.0 85.028099 589.0 87.007301 242.0 95.012497 223.0 96.959 131.0 97.028397 127.0 99.007301 295.0 101.7043 107.0 113.023201 694.0 114.025902 107.0 121.028503 373.0 142.339798 120.0 152.107101 999.0 274.110291 172.0 274.144897 338.0 352.165405 218.0 441.553406 142.0 450.163391 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344441 PEPMASS=243.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 28.9087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:123_p20_120min_VC_UR_Claudia_r1_DDA_NEG:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344441 SCANS=22902 55.171299 400.0 55.174801 285.0 55.180302 605.0 55.182899 817.0 55.186901 412.0 55.189301 601.0 55.191299 441.0 55.194302 964.0 55.197899 320.0 55.2019 999.0 55.2089 589.0 55.212101 341.0 55.215 526.0 55.219101 590.0 55.221401 461.0 55.2257 501.0 55.232601 404.0 55.236698 337.0 55.2425 569.0 55.254398 570.0 55.257702 288.0 55.266499 472.0 55.269402 312.0 55.2784 340.0 70.8741 397.0 70.879204 395.0 70.890701 626.0 70.897003 316.0 70.901802 552.0 70.912102 296.0 70.919899 428.0 70.928001 279.0 70.945999 329.0 70.957298 337.0 70.9618 392.0 70.978401 345.0 85.2351 560.0 94.383102 388.0 94.419296 302.0 94.477097 303.0 120.143501 339.0 131.815994 287.0 131.863602 307.0 131.926102 289.0 164.034698 425.0 196.896103 358.0 196.976395 295.0 197.039795 289.0 197.063705 352.0 200.189407 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344442 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 26.0161 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep3:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344442 SCANS=22903 43.018799 147.0 44.998001 487.0 57.034401 168.0 59.013699 391.0 69.034302 135.0 71.013496 235.0 72.992699 241.0 73.029198 221.0 75.008698 132.0 79.957001 86.0 80.964897 179.0 83.013603 62.0 83.050201 142.0 85.029503 222.0 86.949699 125.0 87.0084 999.0 87.044998 670.0 95.050003 97.0 99.008698 61.0 99.045197 98.0 99.925598 79.0 101.024002 153.0 102.933601 641.0 111.044701 85.0 113.024002 220.0 113.060799 263.0 118.926804 76.0 129.055893 142.0 130.939606 529.0 130.9646 65.0 131.0289 297.0 131.034607 636.0 131.061096 94.0 139.039902 266.0 145.050705 72.0 147.0448 83.0 147.303497 77.0 147.312103 101.0 147.320801 70.0 156.955597 209.0 157.050598 185.0 158.970596 147.0 173.045502 84.0 175.019501 246.0 175.061798 62.0 201.039597 134.0 218.986099 169.0 219.008698 102.0 219.050507 525.0 219.087097 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344443 PEPMASS=508.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 329.8195 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098335_n:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344443 SCANS=22904 50.028801 89.0 58.3036 82.0 59.012299 161.0 66.888199 89.0 71.012299 191.0 72.969498 93.0 89.022903 185.0 92.926498 999.0 94.923599 253.0 94.979401 138.0 96.958702 233.0 101.022797 362.0 102.956398 97.0 113.023102 312.0 161.044601 298.0 167.019806 201.0 172.654297 119.0 179.055603 118.0 186.406494 121.0 222.893295 117.0 260.873993 168.0 304.843414 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344444 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344444 SCANS=22905 57.0336 114.0 59.012798 539.0 71.012901 155.0 72.992203 188.0 73.028603 271.0 75.007797 92.0 83.012802 152.0 83.049301 101.0 85.028603 311.0 87.007797 186.0 87.044296 99.0 95.048897 105.0 97.028503 110.0 99.007896 93.0 99.044197 114.0 101.023499 126.0 101.059998 105.0 107.0494 112.0 109.065002 134.0 111.044197 119.0 113.023598 132.0 113.059898 127.0 115.038803 236.0 121.065201 98.0 123.044403 163.0 125.060204 105.0 127.039497 92.0 135.080597 111.0 137.060104 98.0 137.096405 178.0 139.0755 105.0 141.054703 84.0 149.060104 100.0 151.075897 162.0 153.091095 334.0 161.097198 81.0 165.090897 103.0 179.070801 124.0 181.086502 427.0 193.086807 189.0 211.097504 314.0 221.728806 155.0 225.112793 167.0 253.108597 182.0 255.123703 112.0 287.151001 149.0 299.112915 176.0 313.164398 120.0 331.139801 999.0 331.178314 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344445 PEPMASS=313.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Fucitol (delta mass: 148.0639 Da; putative annotation: 3-Amino-3-(pyridin-4-yl)propanoic acid; putative formula: C8H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344445 SCANS=22906 57.033501 11.0 59.012798 31.0 71.012703 12.0 72.992104 41.0 73.028503 15.0 85.028397 15.0 87.007698 17.0 89.023499 37.0 97.028397 13.0 99.044403 10.0 111.044502 15.0 121.064598 12.0 123.044502 13.0 125.059799 10.0 133.039993 11.0 137.059998 11.0 137.096207 11.0 149.059799 12.0 150.042801 11.0 151.075897 13.0 163.076202 11.0 163.112396 11.0 165.066406 999.0 165.091904 17.0 166.0504 13.0 177.091995 11.0 179.1073 14.0 193.085999 10.0 207.077698 111.0 207.1017 19.0 219.078995 26.0 237.088699 82.0 251.094101 12.0 269.140015 17.0 295.118988 17.0 313.092896 74.0 313.130402 132.0 313.166199 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344446 PEPMASS=1101.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 614.3808 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C36H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344446 SCANS=22907 55.668999 84.0 57.043701 83.0 58.865898 88.0 59.012501 214.0 68.623901 97.0 71.012398 238.0 73.028099 243.0 74.286301 110.0 75.007301 780.0 85.028198 548.0 101.023102 649.0 102.017197 119.0 112.984398 147.0 113.023003 412.0 114.730598 100.0 125.023102 127.0 205.071198 149.0 221.066193 153.0 455.3526 384.0 631.384827 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344447 PEPMASS=1121.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 942.5186 Da; putative annotation: 21,22,23-Trihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranoside; putative formula: C48H78O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344447 SCANS=22908 79.9571 51.0 82.369598 38.0 83.012497 61.0 85.028198 168.0 89.023399 562.0 95.013 107.0 97.028503 64.0 101.0233 358.0 113.0233 501.0 119.033501 115.0 128.635498 39.0 131.033905 60.0 142.025803 63.0 143.033905 138.0 149.044495 55.0 161.044907 339.0 166.450394 48.0 179.054993 50.0 182.171707 45.0 190.497803 44.0 199.064102 40.0 221.718704 165.0 274.994995 46.0 303.152893 60.0 553.387024 55.0 626.713928 44.0 751.463379 169.0 913.308716 53.0 913.517029 999.0 959.516724 46.0 1028.110596 45.0 1075.571533 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344448 PEPMASS=363.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 152.0842 Da; putative annotation: 3-(2-Oxocyclohexyl)propanoic acid; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344448 SCANS=22909 55.0177 96.0 58.0047 28.0 59.0126 838.0 59.015701 20.0 62.055199 11.0 65.147003 11.0 66.363701 13.0 68.996803 53.0 69.033302 28.0 70.097397 22.0 71.012604 206.0 72.991699 42.0 75.419403 12.0 75.628197 11.0 77.220596 11.0 79.054001 26.0 80.455002 11.0 83.012604 174.0 85.028297 27.0 85.999702 120.0 87.007599 30.0 89.023399 105.0 95.085503 93.0 96.779503 15.0 97.064499 12.0 99.007599 366.0 101.023201 290.0 111.079803 16.0 113.0233 34.0 113.994698 26.0 115.038597 96.0 119.0336 160.0 125.0233 25.0 143.033707 44.0 146.279404 13.0 151.060593 21.0 155.070206 38.0 169.085999 731.0 169.100906 20.0 216.065903 25.0 217.037094 12.0 319.139404 48.0 320.078888 20.0 347.588287 12.0 363.129913 62.0 363.166687 999.0 363.213806 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344449 PEPMASS=565.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 386.1581 Da; putative annotation: Massbank:PR309338 12:4+4O fatty acyl hexoside; putative formula: C18H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344449 SCANS=22910 52.098598 42.0 52.680199 44.0 52.8755 43.0 54.445 45.0 59.012901 233.0 60.413898 42.0 71.012802 154.0 89.023399 318.0 99.325897 56.0 101.023399 140.0 113.023201 142.0 119.033798 164.0 130.609406 49.0 135.116806 67.0 142.343307 59.0 151.537399 49.0 161.096405 60.0 179.055496 79.0 179.106796 567.0 218.899597 49.0 221.117294 107.0 221.840805 65.0 223.097107 999.0 244.720703 47.0 247.975006 55.0 249.629395 52.0 265.108704 284.0 296.566406 53.0 323.02771 70.0 325.12851 116.0 385.151886 87.0 403.159302 341.0 475.180908 86.0 505.192688 217.0 565.213806 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344450 PEPMASS=479.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 138.0312 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344450 SCANS=22911 89.0214 120.0 89.022202 211.0 89.023003 273.0 89.023804 206.0 89.024597 117.0 101.021797 194.0 101.022797 281.0 101.023697 242.0 101.024696 143.0 109.027901 124.0 109.0289 119.0 119.033096 130.0 119.034302 138.0 137.020004 377.0 137.0215 701.0 137.023102 999.0 137.024597 867.0 137.026093 525.0 137.027603 209.0 151.038605 142.0 151.040405 135.0 153.015503 189.0 153.017303 297.0 153.019104 299.0 153.020905 193.0 154.024002 172.0 154.025803 242.0 154.027695 208.0 154.029495 126.0 155.0298 158.0 155.031693 289.0 155.033493 403.0 155.035294 342.0 155.037201 205.0 161.041702 146.0 161.043594 234.0 161.045502 236.0 161.047501 151.0 179.029297 111.0 179.031601 194.0 179.033905 255.0 179.036194 199.0 179.038406 113.0 179.052505 134.0 179.054794 174.0 179.057098 138.0 479.129395 201.0 479.139313 279.0 479.149292 230.0 479.15921 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344451 PEPMASS=406.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 213.2011 Da; putative annotation: N/A; putative formula: C13H28NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344451 SCANS=22912 50.372898 97.0 59.0135 282.0 61.574799 117.0 68.474701 155.0 68.986603 137.0 71.013702 147.0 72.992897 210.0 77.921402 119.0 85.029297 362.0 86.829803 120.0 107.653999 125.0 113.024399 999.0 114.027496 378.0 158.037399 203.0 166.343399 132.0 175.025101 194.0 193.035202 272.0 249.695099 152.0 266.822296 163.0 310.238495 861.0 328.247986 196.0 362.071198 593.0 370.262085 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344452 PEPMASS=547.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 60.015 Da; putative annotation: N/A; putative formula: CH4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:9937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344452 SCANS=22913 50.787399 62.0 51.611 61.0 54.405102 61.0 55.191299 70.0 57.477501 68.0 59.013 247.0 59.521301 65.0 69.505302 72.0 70.263496 64.0 71.0131 270.0 73.028603 83.0 85.029099 91.0 85.032402 79.0 88.171097 69.0 89.024002 508.0 91.498703 89.0 91.912804 104.0 93.558403 90.0 101.0242 165.0 112.985802 86.0 113.024399 129.0 123.917999 86.0 125.0242 119.0 125.097099 80.0 135.539703 77.0 169.014099 149.0 181.087097 169.0 192.115204 80.0 195.833298 82.0 205.087708 102.0 296.907593 71.0 306.090302 356.0 314.983398 72.0 316.085785 78.0 321.113098 999.0 322.116608 292.0 440.898804 93.0 539.600098 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344453 PEPMASS=563.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 353.9471 Da; putative annotation: N/A; putative formula: C16H2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:8684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344453 SCANS=22914 59.013199 999.0 61.142502 163.0 62.327599 156.0 62.485401 165.0 63.336201 165.0 71.013298 385.0 72.416 170.0 83.279099 192.0 87.863998 209.0 89.024101 677.0 96.9599 337.0 101.0243 367.0 101.289398 188.0 107.595703 204.0 109.036697 167.0 109.714798 174.0 125.0243 372.0 130.0672 203.0 132.881302 212.0 138.792099 199.0 169.014297 376.0 176.725998 208.0 191.055801 278.0 305.848999 210.0 316.185486 187.0 323.51709 211.0 356.969696 377.0 377.578796 262.0 383.51239 235.0 426.974609 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344454 PEPMASS=320.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLEACETATE (delta mass: 129.9614 Da; putative annotation: N/A; putative formula: H-1N6O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_A3_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344454 SCANS=22915 51.355999 26.0 64.828697 29.0 70.631897 26.0 77.277199 29.0 83.672302 27.0 87.9692 32.0 92.600098 25.0 142.049896 100.0 145.819397 30.0 146.9599 58.0 148.042603 100.0 165.824493 30.0 170.093002 34.0 171.688293 31.0 174.9552 128.0 190.053696 232.0 205.299805 32.0 223.342194 31.0 226.002594 88.0 234.861404 31.0 241.1763 30.0 246.011703 188.0 253.056198 35.0 273.167999 30.0 274.006989 999.0 274.021606 62.0 320.012512 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344455 PEPMASS=404.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 62.9953 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344455 SCANS=22916 59.012798 70.0 61.987301 384.0 71.012802 49.0 89.023399 999.0 90.026703 193.0 101.0233 46.0 101.7174 10.0 113.023003 12.0 119.033997 16.0 128.034302 98.0 131.034103 47.0 132.037506 22.0 135.000198 10.0 146.044205 10.0 149.0448 96.0 150.048096 33.0 163.060303 50.0 164.063995 22.0 180.066299 31.0 181.070999 133.0 182.074097 71.0 185.056305 12.0 192.065796 14.0 198.125198 28.0 212.024597 12.0 212.056107 18.0 222.150406 12.0 224.057297 45.0 242.077805 21.0 242.083496 16.0 242.114594 213.0 242.150803 193.0 254.067398 13.0 284.126587 15.0 306.200989 16.0 313.114197 141.0 314.058411 26.0 314.11911 235.0 314.177002 20.0 344.923096 12.0 374.170105 19.0 404.13031 44.0 404.178192 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344456 PEPMASS=1184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 964.9934 Da; putative annotation: N/A; putative formula: C53H120N16O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8258:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344456 SCANS=22917 159.045303 61.0 160.052994 293.0 161.055801 12.0 175.075897 79.0 189.020493 49.0 191.074905 10.0 203.033493 16.0 204.042603 133.0 219.0672 779.0 220.071701 43.0 263.056793 999.0 264.060913 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344457 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Asp (delta mass: 113.0846 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344457 SCANS=22918 71.013 299.0 71.013298 569.0 71.013496 835.0 71.013802 764.0 71.014099 468.0 71.014397 195.0 82.029602 195.0 88.039597 309.0 88.040001 538.0 88.040398 712.0 88.040802 564.0 88.041199 329.0 96.008698 212.0 96.009102 270.0 96.009499 203.0 101.071098 257.0 101.071503 433.0 101.071999 530.0 101.072502 388.0 101.072998 215.0 109.015404 292.0 109.015999 618.0 109.016502 968.0 109.017097 999.0 109.017601 655.0 109.018204 322.0 115.002701 270.0 115.003304 429.0 115.003799 446.0 115.004402 292.0 127.050301 221.0 127.051003 345.0 127.051598 349.0 127.052299 224.0 128.034393 262.0 128.035095 370.0 128.035797 320.0 128.036499 193.0 130.086197 214.0 130.086899 351.0 130.087601 416.0 130.088303 303.0 132.030304 224.0 145.060501 410.0 145.061295 661.0 145.062195 729.0 145.063004 499.0 145.063797 260.0 258.145111 274.0 258.147003 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344458 PEPMASS=742.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 417.2839 Da; putative annotation: N/A; putative formula: C20H39N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344458 SCANS=22919 79.9561 27.0 79.956398 96.0 79.956802 219.0 79.9571 354.0 79.957397 391.0 79.957802 268.0 79.958099 140.0 79.958504 40.0 96.959602 20.0 96.959999 29.0 96.960503 26.0 107.036697 19.0 107.0373 33.0 107.037804 40.0 107.0383 30.0 119.047897 28.0 119.048599 95.0 119.049202 232.0 119.049797 381.0 119.0504 442.0 119.051003 315.0 119.051598 172.0 119.052299 51.0 170.004807 18.0 183.006699 18.0 183.007904 56.0 183.009094 203.0 183.010193 512.0 183.011398 848.0 183.012604 999.0 183.013702 719.0 183.014893 397.0 183.016098 124.0 183.017303 35.0 183.018402 18.0 197.026093 33.0 197.027405 52.0 197.028702 53.0 197.029999 35.0 197.031296 18.0 216.009201 20.0 216.010696 22.0 325.175201 41.0 325.178009 135.0 325.180786 278.0 325.183594 429.0 325.186401 436.0 325.189087 284.0 325.191895 140.0 325.194702 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344459 PEPMASS=515.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 354.133 Da; putative annotation: N/A; putative formula: C18H18N4O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344459 SCANS=22920 57.033501 326.0 59.012699 868.0 71.012604 626.0 72.538101 218.0 72.992104 913.0 73.028603 999.0 75.007599 747.0 81.033302 224.0 83.012497 322.0 83.049004 208.0 85.028503 891.0 87.007896 938.0 87.0438 347.0 89.022903 222.0 95.048698 270.0 97.028397 540.0 99.007797 254.0 99.044197 428.0 101.023499 393.0 107.048698 308.0 109.0289 315.0 111.044197 339.0 113.023201 480.0 113.059502 306.0 121.064796 282.0 123.0438 460.0 125.023201 359.0 125.059799 385.0 127.038803 360.0 137.059998 221.0 139.039001 237.0 139.075104 211.0 141.054596 231.0 143.033798 335.0 149.059998 238.0 151.076401 404.0 153.055801 289.0 155.034897 317.0 160.8414 430.0 161.058594 210.0 162.838593 410.0 165.054993 443.0 167.070602 302.0 179.070404 255.0 207.1026 285.0 219.517197 664.0 219.544998 890.0 303.162292 284.0 305.141998 209.0 515.181396 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344460 PEPMASS=332.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 73.8532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344460 SCANS=22921 59.012299 211.0 72.991501 18.0 78.957397 375.0 92.926399 294.0 94.923401 68.0 96.967903 351.0 98.971901 14.0 108.900299 14.0 110.897003 12.0 116.9711 28.0 124.005501 103.0 136.916107 13.0 140.009903 12.0 141.992203 12.0 145.989807 10.0 152.993896 550.0 154.010193 18.0 154.9263 21.0 156.9888 15.0 171.004501 135.0 173.964401 36.0 176.908005 60.0 193.032898 10.0 214.888306 12.0 216.887802 14.0 232.899796 31.0 234.867004 117.0 234.899002 75.0 241.010101 281.0 250.841293 26.0 250.945206 25.0 258.910309 13.0 259.020996 54.0 260.997314 35.0 276.864197 75.0 332.784698 32.0 333.05719 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344461 PEPMASS=402.839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of galactitol CollisionEnergy:102040 (delta mass: 221.7669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC04_Hilic_neg:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344461 SCANS=22922 60.013199 96.0 61.9865 147.0 71.014 52.0 89.022598 264.0 89.0336 235.0 90.028702 118.0 101.019501 500.0 119.031303 339.0 181.076294 418.0 318.875793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344462 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344462 SCANS=22923 50.8881 52.0 57.0336 74.0 59.013 229.0 62.901299 53.0 71.012802 117.0 73.028397 338.0 73.212601 53.0 75.007698 300.0 78.985001 68.0 83.049202 121.0 85.028702 232.0 87.007896 156.0 87.044098 61.0 89.023598 135.0 99.0439 143.0 99.6306 57.0 100.015404 361.0 101.060204 69.0 113.023804 74.0 115.0392 999.0 180.958099 144.0 189.076202 477.0 217.071793 114.0 221.113098 139.0 221.139008 189.0 224.659195 62.0 235.083893 416.0 235.114594 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344463 PEPMASS=456.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 133.0354 Da; putative annotation: N/A; putative formula: C8H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S2_W1:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344463 SCANS=22924 78.959503 45.0 96.969299 18.0 111.018997 30.0 211.001205 999.0 323.028107 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344464 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 160.0524 Da; putative annotation: N/A; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:8374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344464 SCANS=22925 51.681198 65.0 54.962299 60.0 59.0131 786.0 60.5023 62.0 61.209599 68.0 61.658901 60.0 62.991798 74.0 63.253899 64.0 63.4496 58.0 68.425499 65.0 70.793503 60.0 71.013199 605.0 81.929802 66.0 85.028999 94.0 89.024002 999.0 91.030296 53.0 91.913597 153.0 99.190201 81.0 100.110001 71.0 101.024101 513.0 101.587303 65.0 109.029404 159.0 113.0243 361.0 119.035103 294.0 127.593803 81.0 134.644501 70.0 134.948105 62.0 135.044998 469.0 137.024597 74.0 137.6922 76.0 138.235901 80.0 139.0401 82.0 161.024399 856.0 161.060699 616.0 163.039902 241.0 170.527802 85.0 174.956299 154.0 176.048401 79.0 177.055603 239.0 184.886093 71.0 193.050797 144.0 193.844604 74.0 203.072098 96.0 205.051193 288.0 216.145203 87.0 264.932709 78.0 277.515686 73.0 341.101807 116.0 366.302094 74.0 371.134491 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344465 PEPMASS=325.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344465 SCANS=22926 62.2659 10.0 64.551399 11.0 117.527 13.0 126.9786 16.0 135.0439 72.0 140.623398 14.0 141.876404 12.0 146.960403 12.0 155.034607 16.0 155.275101 14.0 159.044296 243.0 161.022903 98.0 169.240601 14.0 177.055099 18.0 179.034195 48.0 201.055496 33.0 213.054504 24.0 217.075302 14.0 221.046005 28.0 224.047806 34.0 227.070801 22.0 237.055099 36.0 238.063904 41.0 239.071503 38.0 240.043198 14.0 263.109009 42.0 265.087494 216.0 279.103485 42.0 281.118195 61.0 289.087311 70.0 297.114014 41.0 307.097595 999.0 325.108704 965.0 325.148712 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344466 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 162.0683 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344466 SCANS=22927 55.017899 274.0 57.033501 439.0 59.0131 621.0 71.012901 382.0 72.992203 737.0 73.028702 968.0 75.007896 377.0 81.033699 308.0 83.013199 341.0 83.049698 249.0 85.028702 455.0 87.008003 511.0 87.044403 321.0 97.028801 432.0 97.065002 214.0 99.007698 308.0 99.044502 383.0 101.023399 343.0 106.300797 208.0 109.028603 263.0 109.065598 213.0 111.045097 280.0 113.023598 310.0 113.059898 257.0 121.065102 247.0 123.044403 261.0 125.0243 293.0 125.059601 272.0 127.0392 228.0 135.080795 284.0 137.059906 307.0 147.080902 289.0 151.039597 206.0 151.076202 266.0 153.056 215.0 161.060501 273.0 163.076202 308.0 177.091507 322.0 179.071503 229.0 189.092499 278.0 203.108002 241.0 219.326996 448.0 219.352905 999.0 221.118103 266.0 265.109589 213.0 285.151306 210.0 297.133911 281.0 329.140503 247.0 341.125793 224.0 373.153687 908.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344467 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 92.0261 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344467 SCANS=22928 59.013199 703.0 69.034103 44.0 71.013496 30.0 79.018402 38.0 85.029099 20.0 91.018799 385.0 95.013802 51.0 97.029503 33.0 101.024498 17.0 107.014 99.0 108.021797 11.0 113.0243 13.0 121.029198 16.0 123.008797 86.0 125.024696 63.0 135.008804 461.0 136.016403 13.0 151.003693 130.0 153.019394 21.0 161.045502 23.0 166.027206 505.0 167.035004 999.0 177.020004 12.0 209.045898 23.0 269.103485 39.0 329.087891 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344468 PEPMASS=237.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 78.0312 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:5895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344468 SCANS=22929 89.043198 26.0 92.058197 26.0 108.021698 86.0 115.018997 49.0 115.056503 30.0 119.045197 20.0 121.026703 121.0 122.040497 51.0 131.048798 42.0 132.022995 32.0 133.028595 32.0 135.044296 21.0 141.032593 33.0 143.048004 126.0 145.038101 33.0 146.033295 44.0 147.036606 89.0 147.045807 106.0 148.0495 184.0 149.059204 84.0 158.033798 162.0 159.042892 999.0 160.049896 279.0 175.037201 79.0 175.076004 315.0 176.042206 24.0 204.042999 92.0 219.066803 367.0 237.073502 57.0 237.097198 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344469 PEPMASS=236.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 89.9952 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344469 SCANS=22930 78.310204 11.0 96.687202 13.0 108.0457 23.0 120.045601 50.0 130.763306 13.0 131.037399 20.0 144.045502 228.0 146.061203 999.0 164.071594 168.0 192.066696 23.0 236.100998 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344470 PEPMASS=388.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 47.6511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344470 SCANS=22931 59.012501 999.0 61.9869 23.0 66.0681 51.0 71.012497 25.0 89.022903 78.0 101.023102 28.0 119.0336 36.0 125.095802 29.0 141.016006 95.0 142.018799 44.0 143.020401 20.0 157.122894 20.0 161.044998 11.0 164.0345 11.0 171.1017 36.0 179.055801 91.0 180.058899 10.0 255.2341 19.0 279.232086 157.0 280.237305 81.0 281.247894 340.0 283.24231 41.0 283.265015 71.0 284.249298 18.0 284.267212 444.0 285.270386 30.0 306.252289 23.0 327.232208 67.0 328.236298 54.0 328.287598 40.0 329.248901 27.0 341.108093 216.0 342.111389 63.0 388.155914 153.0 388.253998 74.0 389.101501 16.0 389.159698 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344471 PEPMASS=849.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 640.3872 Da; putative annotation: N/A; putative formula: C32H56N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:3638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344471 SCANS=22932 59.0126 415.0 68.879997 56.0 71.012497 385.0 73.028297 77.0 82.808701 67.0 85.028297 121.0 89.023201 385.0 99.007401 84.0 100.863297 58.0 101.0233 296.0 107.480499 66.0 113.0233 105.0 114.864197 54.0 118.927803 60.0 132.611694 56.0 138.593307 64.0 138.846207 58.0 143.033997 75.0 146.060303 341.0 149.045303 56.0 156.557602 59.0 178.072693 98.0 191.055695 999.0 218.103897 83.0 255.232895 621.0 322.879486 54.0 323.161591 668.0 351.06131 58.0 353.173004 62.0 362.389099 60.0 365.172211 100.0 433.100891 61.0 524.507324 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344472 PEPMASS=319.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 88.0119 Da; putative annotation: N/A; putative formula: C2H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344472 SCANS=22933 46.9846 126.0 67.086098 115.0 72.2799 120.0 75.568802 136.0 83.857399 115.0 89.672203 153.0 98.475502 126.0 119.932098 175.0 123.707001 175.0 154.0923 120.0 156.966202 164.0 160.064697 169.0 177.246597 191.0 186.072296 147.0 187.297104 126.0 189.0112 164.0 198.072693 235.0 203.020905 207.0 209.206406 207.0 211.132004 158.0 216.079102 797.0 217.076401 164.0 217.133301 202.0 223.891403 120.0 229.044495 153.0 231.065598 218.0 231.134598 180.0 231.341003 115.0 232.082397 180.0 232.135101 175.0 236.656998 131.0 244.136398 158.0 245.059692 207.0 260.070892 999.0 261.079102 742.0 261.428589 131.0 264.751892 136.0 272.261108 235.0 273.161285 202.0 275.090698 895.0 276.098907 186.0 281.150208 142.0 284.186615 213.0 286.164886 186.0 289.972809 224.0 292.212189 175.0 301.335693 169.0 318.135193 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344473 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S3_W1:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344473 SCANS=22934 59.015598 19.0 68.994202 41.0 79.958397 33.0 80.963303 66.0 116.934402 133.0 121.023499 81.0 123.040703 55.0 137.023605 359.0 144.059799 88.0 147.046204 89.0 148.050095 299.0 149.057297 120.0 159.047394 46.0 164.011093 94.0 165.002701 284.0 172.050201 32.0 180.044998 148.0 185.051605 100.0 187.041199 302.0 187.076004 504.0 188.046402 168.0 195.048798 566.0 195.070999 137.0 195.090897 69.0 201.053101 105.0 202.0634 140.0 203.069107 560.0 203.087402 105.0 216.0392 72.0 228.022598 111.0 231.064697 999.0 275.003906 102.0 275.060486 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344474 PEPMASS=641.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-CELLOBIOSE (delta mass: 300.2098 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ118_neg_1:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344474 SCANS=22935 55.065899 104.0 57.0336 999.0 59.012901 530.0 71.013 456.0 71.137901 160.0 73.028603 226.0 80.964699 128.0 85.028503 139.0 87.008102 132.0 88.6007 106.0 89.023598 234.0 93.177597 110.0 96.959 551.0 99.044197 521.0 101.023499 598.0 112.644302 108.0 113.023201 312.0 119.034203 130.0 121.0644 118.0 126.903801 123.0 134.893799 140.0 144.960403 654.0 146.958298 507.0 161.046005 292.0 164.309296 123.0 188.951508 408.0 190.949005 324.0 218.325104 910.0 218.350296 218.0 243.652802 141.0 265.147888 187.0 273.224304 702.0 303.1409 150.0 304.157288 120.0 317.211395 436.0 479.265015 277.0 638.733215 155.0 641.320129 202.0 641.737976 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344475 PEPMASS=1075.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 896.4334 Da; putative annotation: N/A; putative formula: C49H56N10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344475 SCANS=22936 85.028503 260.0 89.023399 999.0 101.023201 706.0 113.023499 742.0 124.014999 197.0 125.023697 174.0 131.033798 134.0 142.756699 100.0 143.035004 111.0 149.045395 142.0 161.0448 753.0 164.352203 96.0 171.795395 87.0 179.055099 105.0 219.811096 591.0 260.047485 105.0 303.164612 113.0 520.571594 100.0 810.388 104.0 997.490173 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344476 PEPMASS=541.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 172.0895 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ64_neg_1:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344476 SCANS=22937 57.033401 444.0 59.013 946.0 71.012802 337.0 71.750397 235.0 72.992203 999.0 73.028397 482.0 79.956398 361.0 80.964203 342.0 83.049103 432.0 85.028397 518.0 87.007599 562.0 87.044197 245.0 89.022903 289.0 95.049301 271.0 96.959099 869.0 97.028198 393.0 97.064697 477.0 99.0075 361.0 99.044296 338.0 101.023499 408.0 107.049004 327.0 109.0644 393.0 111.044403 421.0 111.080597 343.0 113.023201 338.0 113.059402 259.0 115.0392 307.0 116.927498 310.0 117.018303 246.0 123.043999 410.0 123.079803 303.0 125.023399 457.0 126.904297 353.0 127.039101 345.0 135.080399 299.0 137.059799 358.0 139.038498 227.0 139.075806 351.0 151.075806 440.0 155.070297 242.0 159.080505 239.0 187.1129 255.0 189.090607 239.0 191.108398 235.0 225.291397 342.0 257.192413 241.0 453.177002 229.0 497.175598 225.0 523.147278 395.0 541.18927 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344477 PEPMASS=863.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 604.488 Da; putative annotation: N/A; putative formula: C38H68O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_1_NEG_C18:scan:13838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344477 SCANS=22938 78.958603 361.0 83.898903 32.0 96.9692 65.0 146.961197 31.0 152.984207 30.0 152.995697 280.0 174.955795 55.0 178.2771 50.0 178.295303 64.0 210.629303 31.0 223.001099 155.0 241.012299 622.0 259.022491 65.0 281.249207 985.0 283.264801 999.0 295.613403 28.0 297.037506 92.0 403.533813 28.0 403.810699 28.0 419.259399 155.0 479.213196 31.0 581.312622 96.0 863.572083 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344478 PEPMASS=666.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 487.1627 Da; putative annotation: N/A; putative formula: C20H29N3O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:4819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344478 SCANS=22939 54.216 89.0 57.159401 74.0 63.844002 87.0 69.436401 75.0 71.013298 131.0 89.0242 504.0 93.181099 69.0 93.202698 70.0 101.023697 336.0 102.027397 90.0 102.397797 75.0 109.485199 74.0 113.023804 184.0 119.034401 137.0 129.501999 88.0 143.034195 116.0 156.843399 83.0 173.459595 214.0 179.055695 392.0 180.059097 125.0 215.298996 80.0 221.065506 97.0 242.880203 77.0 276.176086 76.0 284.842499 85.0 337.624298 88.0 341.107208 135.0 373.612701 88.0 383.119904 385.0 384.122314 523.0 451.473907 82.0 595.441223 70.0 603.950623 89.0 666.218079 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344479 PEPMASS=440.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 279.7969 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_neg_July2020:scan:4854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344479 SCANS=22940 51.469501 68.0 52.8923 65.0 59.013302 300.0 59.613098 56.0 65.755402 68.0 66.207199 67.0 71.013603 103.0 73.029198 75.0 78.220497 75.0 87.008698 658.0 93.826797 71.0 96.960197 102.0 97.029602 155.0 101.024399 750.0 112.6157 66.0 113.024399 158.0 143.034805 999.0 161.045105 86.0 197.021896 134.0 207.421906 123.0 207.434006 294.0 276.913513 75.0 351.622406 66.0 359.030487 485.0 395.005798 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344480 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 130.1149 Da; putative annotation: N/A; putative formula: C11H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344480 SCANS=22941 57.033901 185.0 59.010502 77.0 59.013302 999.0 69.034103 84.0 71.013397 635.0 71.049698 77.0 72.992699 104.0 81.034302 110.0 83.013702 54.0 83.049896 372.0 84.045403 109.0 85.029297 162.0 87.008598 63.0 89.0242 488.0 92.042 232.0 97.029503 99.0 97.065903 91.0 101.021698 293.0 107.044601 78.0 109.057404 899.0 111.036499 98.0 111.072998 455.0 113.0158 150.0 113.088402 58.0 116.0597 285.0 119.019997 173.0 122.081703 181.0 127.060997 85.0 149.083893 313.0 151.099792 353.0 153.002502 55.0 157.075104 333.0 166.075897 155.0 167.096695 173.0 169.111404 73.0 193.078598 263.0 195.094299 113.0 195.131302 58.0 211.090103 298.0 211.126495 128.0 213.106201 161.0 221.160095 72.0 229.1409 91.0 261.186005 262.0 265.15509 150.0 279.196106 215.0 287.165588 80.0 305.174988 462.0 323.186188 595.0 341.197205 869.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344481 PEPMASS=513.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 293.111 Da; putative annotation: N/A; putative formula: C11H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344481 SCANS=22942 59.013199 77.0 60.771 33.0 67.241203 39.0 74.490799 37.0 76.1259 36.0 77.847702 36.0 88.335403 43.0 89.0243 395.0 91.302299 37.0 92.039001 90.0 100.040604 93.0 101.024399 332.0 108.538902 41.0 108.5877 42.0 118.396896 39.0 119.035004 300.0 129.622498 44.0 198.654999 39.0 202.072403 358.0 220.082703 88.0 262.093201 999.0 298.917297 36.0 304.103699 415.0 314.36441 43.0 322.114807 422.0 338.157013 43.0 393.578094 42.0 396.9841 39.0 417.630188 40.0 426.048889 40.0 513.193726 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344482 PEPMASS=439.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 246.0893 Da; putative annotation: N/A; putative formula: C14H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344482 SCANS=22943 52.325001 120.0 56.965801 140.0 59.012402 699.0 61.272499 166.0 62.460999 163.0 63.878799 137.0 71.012604 404.0 72.991501 180.0 75.007401 256.0 77.224403 152.0 85.028297 829.0 85.237602 140.0 91.803802 150.0 99.007004 213.0 113.023003 799.0 115.002502 171.0 128.938095 162.0 135.044006 999.0 173.558502 208.0 177.8694 174.0 180.062393 156.0 186.271301 144.0 188.446701 164.0 200.607803 152.0 213.340698 156.0 216.779602 193.0 219.103302 158.0 242.251801 181.0 248.069 155.0 263.093109 717.0 439.123505 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344483 PEPMASS=392.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 213.0715 Da; putative annotation: N/A; putative formula: C13H12NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344483 SCANS=22944 59.012501 708.0 60.7715 144.0 69.033302 827.0 70.036697 245.0 71.012497 560.0 73.028198 164.0 74.195396 173.0 89.023201 518.0 101.023102 303.0 119.034203 184.0 119.049599 244.0 121.064201 281.0 145.028595 277.0 153.0186 427.0 153.1931 181.0 161.0457 329.0 161.059692 303.0 163.038803 509.0 168.042099 999.0 169.045197 285.0 183.065598 659.0 205.0495 334.0 253.276398 216.0 265.071686 423.0 333.168396 257.0 386.1987 184.0 390.110199 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344484 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 199.0742 Da; putative annotation: N/A; putative formula: C11H9N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344484 SCANS=22945 50.196899 28.0 50.888901 35.0 50.9016 32.0 53.7896 34.0 72.007599 57.0 73.0392 136.0 74.023201 340.0 75.903 29.0 84.515999 41.0 85.039101 111.0 87.054802 310.0 91.798599 167.0 96.958801 77.0 98.396698 33.0 99.055 51.0 99.9245 66.0 102.148201 34.0 112.050301 201.0 113.034302 235.0 114.827301 36.0 116.049103 235.0 121.022598 44.0 130.051102 48.0 130.060898 999.0 131.044601 67.0 139.9431 37.0 142.064499 83.0 144.076599 340.0 147.274704 41.0 155.545898 35.0 156.077103 46.0 156.090393 35.0 157.060699 91.0 159.091904 108.0 181.679199 38.0 188.067093 317.0 197.128906 146.0 198.321106 37.0 198.584198 39.0 203.081696 422.0 216.113907 130.0 231.103302 40.0 232.093796 124.0 241.119095 126.0 273.135101 298.0 299.922913 38.0 315.041504 73.0 317.125214 196.0 361.154114 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344485 PEPMASS=394.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 201.0287 Da; putative annotation: N/A; putative formula: C8H3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344485 SCANS=22946 56.537899 230.0 56.8633 182.0 59.012501 642.0 65.491501 184.0 66.9076 200.0 71.012299 378.0 72.991699 281.0 73.342499 201.0 74.491997 229.0 77.847 206.0 85.028 309.0 86.845596 203.0 89.022797 599.0 91.800201 999.0 100.863098 201.0 101.023003 966.0 102.076797 231.0 112.177498 268.0 113.023102 340.0 119.033798 400.0 121.605797 244.0 147.041397 228.0 193.070602 608.0 194.073502 303.0 194.275406 200.0 197.044998 760.0 316.276886 217.0 356.126007 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344486 PEPMASS=382.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 203.0808 Da; putative annotation: Massbank:RP014512 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344486 SCANS=22947 59.010201 999.0 71.013298 749.0 85.026398 500.0 100.036003 500.0 101.018097 250.0 113.026901 749.0 115.218803 214.0 119.033203 500.0 132.201508 214.0 146.016296 214.0 158.912003 214.0 161.0504 214.0 164.051605 214.0 178.071503 214.0 204.048004 214.0 218.004196 250.0 226.952499 214.0 230.804993 214.0 246.972198 214.0 281.261597 214.0 293.051788 214.0 294.904785 214.0 334.904388 214.0 339.104492 214.0 376.909302 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344487 PEPMASS=823.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 630.3803 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-23,28-Dihydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344487 SCANS=22948 59.749901 316.0 62.103001 288.0 67.5485 373.0 70.423401 339.0 71.012802 847.0 72.992104 815.0 74.733002 280.0 75.007599 413.0 76.862801 362.0 85.028503 999.0 91.836197 315.0 99.090797 294.0 103.077301 382.0 112.984901 709.0 113.023499 948.0 140.716797 290.0 141.589401 330.0 193.034607 730.0 215.229507 408.0 231.291794 308.0 257.733795 292.0 271.376801 297.0 300.018188 299.0 351.057404 518.0 354.415192 329.0 397.880402 332.0 432.952911 289.0 508.777802 298.0 526.07373 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344488 PEPMASS=387.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 192.029 Da; putative annotation: N/A; putative formula: C6H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_37_Top10_NEG:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344488 SCANS=22949 57.0331 45.0 57.033501 96.0 57.033901 150.0 57.034302 148.0 57.034698 91.0 57.035099 39.0 67.017799 40.0 67.018303 64.0 67.018799 70.0 67.019402 53.0 71.012398 106.0 71.013 205.0 71.013496 297.0 71.014099 257.0 71.014702 153.0 71.015198 56.0 75.007202 54.0 75.007797 131.0 75.0084 214.0 75.009003 234.0 75.009697 154.0 75.0103 72.0 85.028503 59.0 85.029297 79.0 85.029999 77.0 85.0308 54.0 129.015396 136.0 129.0168 437.0 129.018204 760.0 129.019608 999.0 129.020996 786.0 129.0224 460.0 129.023804 156.0 129.025101 36.0 152.589203 46.0 152.591003 45.0 163.437393 38.0 191.0159 82.0 191.018402 142.0 191.020905 171.0 191.023407 120.0 191.025894 62.0 195.043594 73.0 195.046204 239.0 195.048798 411.0 195.051407 511.0 195.054001 380.0 195.056503 215.0 195.059097 75.0 308.756989 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344489 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 159.0326 Da; putative annotation: N/A; putative formula: C2H5N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344489 SCANS=22950 50.259602 252.0 59.012699 999.0 65.3722 227.0 71.012604 738.0 71.445503 296.0 89.0233 848.0 101.023499 610.0 106.670197 305.0 109.028397 282.0 113.023201 430.0 114.054001 255.0 116.070801 654.0 128.034195 683.0 156.067093 286.0 163.059402 323.0 178.085297 233.0 207.088196 286.0 208.091095 333.0 210.077393 376.0 221.897003 417.0 306.201691 273.0 339.507599 271.0 340.104706 383.0 340.14679 585.0 340.188995 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344490 PEPMASS=381.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 200.1054 Da; putative annotation: N/A; putative formula: C11H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344490 SCANS=22951 59.012901 369.0 61.987499 333.0 66.084297 114.0 71.012802 450.0 71.317101 115.0 82.786102 143.0 89.023499 526.0 100.933899 131.0 101.024002 182.0 113.035301 142.0 160.061005 189.0 163.059998 635.0 173.935898 127.0 181.052399 124.0 203.066605 337.0 220.787201 225.0 226.476105 118.0 249.134399 999.0 252.906494 124.0 256.015015 128.0 381.129608 157.0 381.186096 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344491 PEPMASS=452.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 111.0319 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344491 SCANS=22952 59.4044 155.0 71.012001 154.0 71.335602 246.0 84.0439 226.0 97.027901 272.0 103.154297 135.0 112.038803 187.0 128.0336 999.0 168.065598 350.0 200.055099 350.0 212.057007 306.0 236.055603 158.0 254.065506 395.0 272.076813 955.0 384.309296 206.0 452.138611 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344492 PEPMASS=1235.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1056.5901 Da; putative annotation: N/A; putative formula: C72H80O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344492 SCANS=22953 83.012398 81.0 85.031097 141.0 87.482803 43.0 89.025902 218.0 97.027199 57.0 101.023499 709.0 113.023804 548.0 119.034203 447.0 124.817596 46.0 125.021103 184.0 131.029495 58.0 136.038498 43.0 139.036804 59.0 141.015793 83.0 143.035202 115.0 145.053696 51.0 155.027802 71.0 159.023193 207.0 161.043396 455.0 167.037506 46.0 179.056305 630.0 183.048401 44.0 205.067993 43.0 221.067505 283.0 233.069794 48.0 248.978394 62.0 252.094299 47.0 258.167114 49.0 263.080109 345.0 264.080994 129.0 323.093201 54.0 356.920502 47.0 383.127014 171.0 407.120087 93.0 424.802612 43.0 424.860199 68.0 425.132599 72.0 427.024414 46.0 485.141998 69.0 604.430481 223.0 645.921204 41.0 839.010498 48.0 943.549988 59.0 1027.530396 134.0 1089.556274 142.0 1090.620605 80.0 1189.60437 999.0 1190.606445 350.0 1191.070557 43.0 1191.62561 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344493 PEPMASS=258.921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 66.8903 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344493 SCANS=22954 36.966301 250.0 42.996799 214.0 58.026402 214.0 59.010101 250.0 61.985401 214.0 71.052498 214.0 82.794601 214.0 83.491699 214.0 83.886398 214.0 87.004097 250.0 90.002701 214.0 96.950302 214.0 107.041702 214.0 108.045898 214.0 118.059898 214.0 125.058296 250.0 135.021805 214.0 140.996506 214.0 144.043304 214.0 147.074997 250.0 149.024399 250.0 155.098495 250.0 165.051193 214.0 168.970596 214.0 175.873993 214.0 189.021606 214.0 192.979904 214.0 196.8965 500.0 198.944901 214.0 199.170898 250.0 204.827499 214.0 213.186005 250.0 214.252304 214.0 214.906998 999.0 215.088303 250.0 215.905304 500.0 221.404007 214.0 229.136703 214.0 240.193298 214.0 240.919098 500.0 241.191895 214.0 258.919312 500.0 259.181702 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344494 PEPMASS=529.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344494 SCANS=22955 53.940399 80.0 55.635899 100.0 57.033699 121.0 58.450001 92.0 59.012798 386.0 71.013 446.0 72.991997 243.0 73.028503 199.0 75.007599 232.0 83.013298 101.0 85.028603 578.0 87.007599 301.0 89.023399 197.0 96.959 999.0 99.007103 148.0 101.0233 473.0 103.0028 148.0 113.023499 979.0 119.034599 118.0 127.039101 145.0 129.018005 94.0 143.033997 125.0 145.048294 106.0 168.891006 119.0 186.485306 97.0 219.162292 597.0 303.163086 136.0 353.108612 127.0 529.177673 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344495 PEPMASS=567.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Leu (delta mass: 340.1639 Da; putative annotation: N/A; putative formula: C17H28N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344495 SCANS=22956 94.030602 14.0 100.041397 131.0 113.073196 11.0 114.057198 40.0 130.087601 220.0 152.107697 32.0 155.1185 25.0 181.133102 43.0 183.148605 261.0 195.113007 59.0 196.096603 71.0 213.123993 38.0 227.139496 999.0 523.31427 572.0 567.30542 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344496 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 166.0631 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344496 SCANS=22957 57.0336 150.0 59.012699 446.0 60.159599 79.0 60.508801 76.0 69.033501 111.0 71.012802 366.0 72.992104 168.0 73.028503 314.0 75.008102 104.0 80.963997 161.0 83.0494 134.0 85.028503 367.0 87.007797 199.0 90.932297 115.0 99.007698 109.0 99.0438 111.0 99.1744 87.0 101.023499 452.0 102.539398 81.0 109.0653 130.0 111.044296 128.0 115.038803 128.0 123.080902 150.0 126.125198 97.0 127.0392 105.0 133.500504 80.0 137.749298 93.0 163.060699 628.0 179.1073 194.0 197.117096 145.0 205.122894 135.0 220.292099 253.0 223.133102 218.0 225.111694 118.0 241.144608 108.0 249.114395 100.0 267.122589 293.0 283.118805 657.0 285.097992 103.0 285.133514 312.0 311.113312 278.0 329.081909 222.0 329.122894 999.0 329.161896 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344497 PEPMASS=843.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 680.3163 Da; putative annotation: N/A; putative formula: C36H49N4O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344497 SCANS=22958 59.012699 355.0 67.854202 208.0 71.012604 219.0 73.028397 291.0 83.012802 224.0 90.899002 175.0 101.023201 999.0 121.091202 213.0 126.857903 190.0 143.034103 320.0 146.134201 180.0 161.044403 318.0 163.060394 251.0 204.742798 167.0 220.756897 209.0 247.082306 233.0 250.232193 174.0 264.527802 176.0 302.682495 172.0 303.497589 229.0 321.039307 166.0 327.274109 182.0 341.905914 179.0 356.685913 221.0 641.40509 278.0 807.398315 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344498 PEPMASS=605.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 264.0874 Da; putative annotation: N/A; putative formula: C9H17N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344498 SCANS=22959 59.0145 104.0 71.015404 114.0 78.959297 161.0 89.022003 32.0 96.9758 67.0 101.024498 136.0 128.035706 26.0 161.046204 215.0 179.056 999.0 341.107697 460.0 413.142303 184.0 494.161011 251.0 503.167511 482.0 574.788086 271.0 575.238892 109.0 575.272583 217.0 605.187927 111.0 605.253479 278.0 605.355286 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344499 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiol (delta mass: 4.2827 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S060:scan:23821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344499 SCANS=22960 265.175812 168.0 311.202911 999.0 312.197296 362.0 312.223694 304.0 313.209686 880.0 316.211792 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344500 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 340.131 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A8:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344500 SCANS=22961 57.327999 222.0 59.013199 724.0 70.701698 269.0 71.013496 836.0 85.0075 276.0 89.024399 999.0 101.025002 278.0 127.673698 249.0 179.556 309.0 207.613403 307.0 211.078903 293.0 359.150787 916.0 401.16449 374.0 419.171814 642.0 429.820099 377.0 529.980286 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344501 PEPMASS=260.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 64.9123 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:5340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344501 SCANS=22962 59.012402 127.0 78.957497 42.0 79.955704 13.0 87.007202 11.0 91.053596 53.0 96.920403 10.0 96.967903 242.0 99.924202 11.0 103.918503 19.0 114.0541 83.0 116.927002 15.0 124.006104 16.0 134.059204 74.0 135.044495 12.0 135.062607 161.0 137.059097 31.0 174.990402 16.0 178.031097 13.0 178.049103 236.0 178.906204 13.0 178.956894 12.0 178.971405 111.0 179.031693 207.0 179.052597 999.0 180.054001 21.0 181.049103 111.0 198.938599 11.0 200.931503 10.0 201.877701 12.0 243.877594 40.0 261.007294 130.0 261.036407 26.0 261.062988 11.0 261.123688 150.0 261.221313 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344502 PEPMASS=1171.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 1010.5044 Da; putative annotation: N/A; putative formula: C59H70N4O11)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344502 SCANS=22963 54.3312 138.0 59.012501 479.0 69.182503 135.0 69.489197 132.0 71.012398 999.0 83.012497 212.0 85.028198 390.0 85.566803 149.0 89.022797 346.0 90.263702 155.0 91.865196 191.0 95.011703 167.0 99.007401 255.0 101.023201 398.0 113.023102 601.0 119.0345 181.0 143.033905 376.0 152.007904 185.0 153.015793 234.0 154.997299 178.0 208.721207 169.0 232.119202 180.0 516.961792 198.0 940.575195 190.0 1165.454102 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344503 PEPMASS=485.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 144.0902 Da; putative annotation: N/A; putative formula: C6H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:7815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344503 SCANS=22964 52.6441 162.0 59.012501 353.0 60.6423 194.0 61.018299 170.0 61.539799 161.0 64.750198 182.0 71.012398 208.0 75.692902 203.0 84.707001 184.0 85.3787 207.0 89.023201 220.0 101.022903 623.0 143.081802 284.0 221.066193 604.0 282.515503 209.0 309.526703 229.0 485.197113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344504 PEPMASS=897.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 638.5279 Da; putative annotation: N/A; putative formula: C35H70N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:6823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344504 SCANS=22965 64.155701 11.0 66.566803 14.0 66.568001 155.0 66.569901 106.0 70.831902 14.0 76.1129 12.0 78.957901 439.0 83.6894 12.0 96.922897 21.0 96.968597 90.0 109.795998 12.0 152.995193 540.0 165.378098 13.0 175.786499 13.0 205.195099 19.0 205.313507 12.0 223.001007 213.0 241.011902 749.0 242.806503 13.0 259.022095 51.0 259.243286 115.0 274.882904 13.0 289.2164 48.0 295.263611 999.0 297.037598 80.0 297.608795 12.0 303.2323 813.0 309.279297 51.0 315.048004 25.0 431.256714 48.0 602.607727 13.0 689.118896 13.0 691.832825 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344505 PEPMASS=166.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 77.0557 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344505 SCANS=22966 55.0186 23.0 57.034401 28.0 58.005798 26.0 59.013699 627.0 60.016998 16.0 69.034698 63.0 71.013901 541.0 72.017197 23.0 72.993103 36.0 73.029503 529.0 74.032799 28.0 75.008797 33.0 75.033897 74.0 79.957497 59.0 81.034599 49.0 83.013901 55.0 83.0504 81.0 85.026901 22.0 85.029602 316.0 86.032898 14.0 87.008904 17.0 87.045197 73.0 89.024498 519.0 90.027802 19.0 91.0401 48.0 93.0345 19.0 97.029404 21.0 99.045403 58.0 101.024498 910.0 102.027802 37.0 103.0401 220.0 111.045197 150.0 115.039902 66.0 119.035004 91.0 121.029503 76.0 127.0401 33.0 145.0504 39.0 147.055298 71.0 147.066406 329.0 148.048401 21.0 148.069702 23.0 163.062103 17.0 165.0215 18.0 165.041595 148.0 165.065598 232.0 165.076797 999.0 166.018005 35.0 166.046204 25.0 166.054398 436.0 166.080002 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344506 PEPMASS=385.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 222.1618 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_A4:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344506 SCANS=22967 55.685799 45.0 55.856098 46.0 57.034401 107.0 58.048 45.0 59.013599 445.0 69.034401 97.0 71.013603 379.0 73.029701 104.0 75.008904 122.0 78.200401 48.0 81.034599 73.0 83.050102 368.0 85.029701 124.0 85.973801 45.0 95.050301 188.0 97.029602 202.0 98.639 54.0 99.045303 54.0 101.023903 54.0 109.065903 123.0 111.080597 52.0 115.040199 113.0 121.066101 111.0 130.253494 50.0 133.708405 51.0 137.071503 52.0 139.1129 54.0 145.050598 247.0 147.348801 52.0 185.229202 48.0 229.1082 67.0 385.189911 118.0 385.226105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344507 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 208.0735 Da; putative annotation: N/A; putative formula: C11H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run261:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344507 SCANS=22968 71.013802 27.0 73.029404 180.0 83.013802 48.0 85.029503 16.0 89.0243 11.0 93.0345 30.0 101.024399 43.0 113.024498 35.0 119.050301 39.0 120.053802 10.0 121.066002 69.0 145.029495 13.0 147.045303 32.0 149.060898 19.0 150.032501 11.0 161.045593 15.0 161.060806 11.0 165.055801 999.0 165.063599 17.0 165.068207 14.0 167.035202 20.0 173.499802 23.0 179.071503 75.0 189.055801 44.0 202.078796 183.0 202.095993 36.0 202.100601 23.0 207.066299 235.0 219.066299 47.0 237.076996 131.0 267.087494 120.0 327.108612 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344508 PEPMASS=256.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 46.0412 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344508 SCANS=22969 85.065697 445.0 122.059502 999.0 178.091507 161.0 196.078598 338.0 210.077393 524.0 210.085999 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344509 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344509 SCANS=22970 53.9701 29.0 58.177101 28.0 58.242298 31.0 59.013199 57.0 61.105301 30.0 67.281502 35.0 69.033897 57.0 71.013397 205.0 73.029297 73.0 74.344101 36.0 84.0215 38.0 85.029198 301.0 87.003098 59.0 87.008499 999.0 97.029297 261.0 103.040199 125.0 108.4347 30.0 113.0242 78.0 115.003502 132.0 157.013794 87.0 175.024704 558.0 217.035202 242.0 303.070801 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344510 PEPMASS=1161.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 982.462 Da; putative annotation: N/A; putative formula: C45H74O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3303:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344510 SCANS=22971 85.031998 166.0 85.999397 81.0 89.033096 129.0 90.454002 121.0 97.027496 91.0 101.023399 393.0 109.030197 82.0 113.025597 622.0 119.035301 418.0 125.0271 205.0 126.022102 69.0 131.0354 214.0 143.036301 394.0 157.019104 71.0 159.030197 173.0 161.0439 560.0 163.060898 506.0 179.0569 459.0 180.056396 106.0 205.072998 205.0 221.0672 584.0 222.070404 74.0 241.144196 95.0 253.054703 68.0 259.023987 71.0 260.034607 115.0 263.081787 245.0 265.097687 78.0 273.980591 84.0 291.11969 64.0 305.097504 120.0 321.098785 85.0 449.218201 131.0 505.284393 77.0 545.240479 100.0 628.361816 64.0 776.424988 77.0 789.393921 90.0 790.403687 74.0 935.442627 66.0 938.458679 77.0 951.445129 113.0 953.463013 140.0 1082.520142 92.0 1097.503296 219.0 1098.525879 74.0 1101.762573 93.0 1114.538452 99.0 1115.522217 999.0 1116.509521 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344511 PEPMASS=597.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 256.1906 Da; putative annotation: N/A; putative formula: C12H24N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344511 SCANS=22972 114.988297 32.0 145.098099 66.0 229.199997 76.0 241.201797 31.0 271.173187 33.0 273.190887 775.0 284.16861 67.0 285.193604 101.0 315.196991 177.0 327.204803 163.0 345.215515 555.0 351.20401 37.0 357.209595 189.0 357.229004 38.0 368.955109 58.0 375.235992 58.0 399.213898 40.0 399.227509 280.0 417.230988 684.0 429.226593 41.0 435.230713 31.0 435.249115 344.0 453.164612 64.0 481.236786 66.0 505.160004 22.0 505.192413 34.0 507.255798 45.0 507.278809 326.0 551.207581 47.0 551.285522 70.0 595.365479 24.0 597.138672 98.0 597.291992 999.0 597.317017 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344512 PEPMASS=983.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 790.3421 Da; putative annotation: N/A; putative formula: C54H42N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:9120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344512 SCANS=22973 70.313202 73.0 70.357002 81.0 71.0121 111.0 72.991501 320.0 73.085602 75.0 75.007103 134.0 75.779602 91.0 80.642601 73.0 85.028 329.0 85.176498 71.0 86.715202 83.0 92.107399 386.0 96.933296 77.0 103.002197 221.0 113.023003 999.0 175.024307 333.0 193.034607 211.0 262.655212 87.0 383.490906 93.0 964.676819 141.0 964.876587 108.0 965.064575 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344513 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 150.0323 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_129:scan:2211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344513 SCANS=22974 50.088799 143.0 50.091202 224.0 53.518501 105.0 59.014198 347.0 60.594299 99.0 62.329102 108.0 63.833199 106.0 64.440804 132.0 71.011597 180.0 71.015297 153.0 72.994797 111.0 77.522697 131.0 85.029198 569.0 99.0112 152.0 102.935501 157.0 103.933197 273.0 104.930702 189.0 108.023102 129.0 113.024399 533.0 120.888496 142.0 123.042801 365.0 131.146896 114.0 145.400101 111.0 147.9263 345.0 167.035004 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344514 PEPMASS=335.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allopurinol riboside (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_152NEG:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344514 SCANS=22975 92.025703 16.0 135.031998 801.0 173.473907 16.0 267.0755 999.0 335.063812 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344515 PEPMASS=516.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 175.0964 Da; putative annotation: N/A; putative formula: C7H9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:5455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344515 SCANS=22976 71.0075 64.0 73.016998 64.0 74.020798 55.0 83.013298 55.0 84.037003 55.0 87.010597 55.0 88.036201 55.0 89.0187 258.0 97.030502 64.0 101.016098 193.0 102.0485 64.0 113.0205 55.0 115.032997 64.0 119.032997 55.0 125.0158 64.0 129.099594 64.0 130.043503 64.0 130.682098 55.0 131.0793 769.0 139.583099 55.0 143.026199 129.0 145.057007 55.0 146.110107 55.0 155.044098 55.0 157.068405 55.0 161.040298 258.0 167.037704 55.0 173.089294 193.0 173.561096 55.0 173.911194 55.0 174.079895 999.0 179.054703 193.0 180.016998 55.0 181.829895 55.0 221.061005 193.0 233.018295 55.0 247.034698 55.0 263.074005 64.0 281.088593 55.0 290.020294 55.0 297.085114 55.0 307.112213 55.0 337.933411 55.0 345.057312 55.0 423.127197 55.0 472.248108 55.0 480.14209 55.0 498.178986 55.0 516.104492 55.0 516.213074 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344516 PEPMASS=437.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 258.0628 Da; putative annotation: N/A; putative formula: C7H11N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344516 SCANS=22977 34.970001 428.0 59.012001 999.0 60.013802 428.0 63.166801 428.0 73.027298 428.0 89.020401 999.0 94.976303 999.0 96.956001 428.0 101.0177 500.0 111.0168 428.0 116.929199 428.0 143.040497 500.0 149.045593 428.0 155.035904 428.0 161.049698 999.0 169.009094 428.0 177.990204 428.0 178.880005 428.0 179.049194 999.0 197.089401 428.0 254.950302 428.0 258.978394 428.0 272.946503 428.0 341.096497 428.0 349.071991 428.0 357.110504 428.0 359.22229 428.0 377.101898 428.0 393.110809 500.0 393.269592 428.0 417.13501 428.0 437.081299 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344517 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 20.0067 Da; putative annotation: N/A; putative formula: C3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_E4_530:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344517 SCANS=22978 59.012901 209.0 60.682999 123.0 62.821602 134.0 70.7285 158.0 71.013 352.0 89.024002 487.0 93.661797 163.0 94.817703 160.0 94.8237 150.0 99.760399 150.0 101.981598 146.0 102.168098 162.0 107.405899 168.0 117.041901 157.0 119.035103 199.0 148.173904 151.0 159.288101 155.0 223.939407 174.0 341.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344518 PEPMASS=204.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEPROPIONIC ACID (delta mass: 15.9978 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344518 SCANS=22979 59.011398 999.0 60.015301 428.0 68.990097 428.0 78.005402 428.0 79.956299 428.0 83.018799 428.0 84.016701 428.0 90.000298 428.0 116.046997 500.0 122.023499 428.0 126.050697 428.0 134.024506 999.0 142.051804 428.0 170.070694 500.0 204.006195 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344519 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indol-4-ol, 3-[2-(ethylmethylamino)ethyl]- (delta mass: 2.3654 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S068:scan:15530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344519 SCANS=22980 125.024696 87.0 131.036499 223.0 146.058304 47.0 178.086105 155.0 216.0271 57.0 216.092499 57.0 216.104797 286.0 216.114304 172.0 216.599594 342.0 217.052094 57.0 217.069794 230.0 217.1409 999.0 219.1008 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344520 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 172.0738 Da; putative annotation: N/A; putative formula: C8H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344520 SCANS=22981 57.033401 125.0 59.012901 537.0 69.0336 135.0 71.012901 936.0 72.991898 297.0 73.028503 587.0 75.007599 340.0 81.209503 115.0 83.049004 139.0 85.028297 423.0 87.007698 322.0 87.044197 233.0 95.049004 230.0 97.028297 182.0 97.064697 147.0 99.044098 248.0 101.023399 158.0 109.028603 116.0 110.023499 174.0 111.044296 267.0 113.023201 179.0 113.060501 192.0 115.038902 279.0 123.043999 145.0 125.023399 197.0 127.038696 141.0 137.060196 133.0 138.055099 228.0 139.039505 491.0 150.054993 150.0 151.039597 235.0 151.076294 153.0 169.050507 116.0 171.065796 832.0 175.096207 339.0 213.128204 118.0 220.718399 230.0 220.745407 317.0 269.093689 125.0 287.105499 130.0 317.122711 181.0 319.127014 341.0 325.129486 149.0 327.107697 234.0 327.144989 212.0 331.091309 160.0 345.107391 182.0 363.110596 999.0 363.162201 389.0 363.208008 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344521 PEPMASS=639.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 458.1423 Da; putative annotation: N/A; putative formula: C20H26O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run957:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344521 SCANS=22982 85.029503 30.0 87.008698 15.0 89.024399 96.0 101.024399 196.0 103.0401 83.0 115.040199 67.0 119.035103 42.0 127.0401 10.0 131.035095 79.0 143.035004 107.0 145.050705 30.0 163.061203 222.0 202.078796 112.0 202.100693 13.0 205.071793 119.0 235.082397 11.0 265.092987 44.0 307.10379 11.0 325.114288 104.0 431.156097 999.0 431.181793 14.0 593.208984 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344522 PEPMASS=314.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 141.1007 Da; putative annotation: N/A; putative formula: C5H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:27:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344522 SCANS=22983 53.245998 41.0 60.1409 45.0 65.259499 48.0 89.807404 41.0 96.044403 99.0 112.104103 48.0 116.070396 51.0 128.490906 46.0 130.0867 297.0 157.052307 85.0 158.055893 121.0 171.068497 188.0 172.074707 638.0 173.079803 999.0 179.489197 40.0 183.077393 172.0 185.080307 48.0 186.054993 64.0 187.058304 101.0 199.181305 60.0 262.243988 47.0 270.134613 46.0 314.124695 88.0 314.172913 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344523 PEPMASS=549.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 399.9737 Da; putative annotation: N/A; putative formula: C14H8O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344523 SCANS=22984 59.012402 121.0 71.012604 331.0 73.027901 79.0 85.028297 49.0 89.023102 651.0 99.007401 184.0 99.924301 62.0 101.0233 323.0 113.022903 73.0 115.919502 46.0 116.927498 185.0 131.033798 151.0 149.044403 551.0 191.056107 162.0 251.077194 92.0 255.029999 108.0 265.937897 49.0 283.025208 182.0 284.032196 346.0 285.040497 999.0 293.084808 55.0 311.103302 75.0 315.100006 58.0 328.960297 41.0 330.976013 200.0 341.967804 127.0 342.976593 43.0 343.948303 58.0 344.954498 128.0 346.970612 45.0 347.648987 44.0 358.970703 426.0 371.942505 71.0 372.946808 74.0 372.986603 89.0 373.960388 55.0 399.003906 44.0 400.978699 51.0 416.979889 45.0 447.091888 201.0 481.026215 97.0 489.148895 90.0 500.997101 102.0 503.01239 49.0 503.252014 163.0 518.935425 66.0 519.008484 968.0 520.000916 49.0 523.005981 46.0 533.007874 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344524 PEPMASS=423.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-3-E209_IR002__200:scan:4776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344524 SCANS=22985 56.350601 138.0 57.185101 140.0 59.012199 999.0 60.476002 137.0 65.227203 132.0 66.577202 147.0 69.474701 134.0 69.908501 144.0 71.0121 926.0 72.769203 165.0 73.620399 141.0 75.239502 144.0 89.022797 620.0 101.023102 291.0 150.390198 165.0 182.894501 160.0 242.468704 182.0 341.109711 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344525 PEPMASS=505.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344525 SCANS=22986 91.802597 11.0 109.028 34.0 117.032997 15.0 133.028107 25.0 134.036102 26.0 135.0439 183.0 147.0439 29.0 161.023407 46.0 179.033997 136.0 193.049805 36.0 239.143295 13.0 241.123596 13.0 249.128403 43.0 251.1073 92.0 252.115204 33.0 265.123291 59.0 267.138794 993.0 268.143097 19.0 284.105194 15.0 293.1185 30.0 311.054291 12.0 311.12851 999.0 312.131714 23.0 340.98291 18.0 505.184204 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344526 PEPMASS=283.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 72.0208 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-1_IR002__388:scan:3692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344526 SCANS=22987 52.063301 87.0 59.0121 999.0 71.012001 696.0 85.027702 139.0 89.022697 673.0 95.691002 111.0 101.022598 660.0 109.728104 102.0 113.023003 437.0 117.003197 120.0 118.967796 816.0 121.049599 153.0 161.044601 126.0 201.025101 186.0 259.867889 102.0 282.699005 133.0 283.104706 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344527 PEPMASS=431.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040"" (delta mass: 90.0425 Da; putative annotation: N/A; putative formula: C2H6N2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P38:scan:19599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344527 SCANS=22988 101.138603 94.0 161.046005 999.0 191.997696 396.0 234.849701 415.0 235.541794 104.0 341.000488 368.0 341.106201 801.0 341.1091 358.0 341.1091 547.0 341.11499 613.0 341.117889 650.0 342.422211 236.0 343.198914 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344528 PEPMASS=407.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 244.0955 Da; putative annotation: N/A; putative formula: C12H20OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344528 SCANS=22989 54.5425 187.0 57.0336 338.0 59.012699 560.0 70.196404 181.0 71.012802 486.0 72.991997 574.0 73.028297 621.0 75.007797 402.0 80.9562 203.0 83.049301 327.0 85.028702 999.0 87.007599 513.0 87.044403 265.0 89.023102 342.0 95.0495 246.0 97.028297 321.0 99.008202 232.0 99.044197 274.0 101.0233 388.0 104.383202 172.0 109.027702 213.0 111.0439 371.0 113.023102 402.0 115.038696 226.0 116.092796 186.0 123.0439 201.0 124.0392 180.0 125.059402 244.0 137.059998 336.0 139.0392 585.0 139.074493 197.0 145.050003 216.0 150.441803 181.0 164.070602 191.0 175.957001 174.0 221.365601 365.0 221.391602 650.0 363.116211 282.0 371.133514 350.0 407.102905 662.0 407.151703 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344529 PEPMASS=238.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 56.026 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344529 SCANS=22990 66.034103 72.0 94.030502 999.0 96.9608 43.0 123.030296 293.0 154.001007 218.0 164.071594 676.0 177.049194 234.0 194.115906 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344530 PEPMASS=231.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 70.0063 Da; putative annotation: N/A; putative formula: C3H2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S2_W1:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344530 SCANS=22991 59.014702 495.0 61.987999 190.0 73.029701 86.0 81.037003 73.0 85.028801 37.0 87.008598 999.0 87.045303 188.0 111.020798 318.0 113.037399 86.0 115.0215 238.0 115.0783 173.0 125.060501 68.0 139.024307 143.0 139.049301 475.0 141.003098 263.0 142.011703 72.0 143.066193 145.0 151.037903 99.0 169.0457 52.0 171.011505 527.0 185.027695 219.0 187.052002 55.0 231.065506 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344531 PEPMASS=278.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 101.9955 Da; putative annotation: N/A; putative formula: C3H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344531 SCANS=22992 55.466702 12.0 94.0289 16.0 129.066299 30.0 130.069595 22.0 146.061005 26.0 149.059998 12.0 164.071503 52.0 165.072403 18.0 176.053207 28.0 176.057907 18.0 176.071198 999.0 188.071396 43.0 190.086807 15.0 191.058807 54.0 192.065796 18.0 206.081802 88.0 216.068405 21.0 220.061707 97.0 234.077301 34.0 234.111404 24.0 239.951004 13.0 247.578598 14.0 260.093109 14.0 278.067505 336.0 278.104095 153.0 278.136993 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344532 PEPMASS=557.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 380.1325 Da; putative annotation: N/A; putative formula: C18H25N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_9:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344532 SCANS=22993 59.012699 379.0 71.013 379.0 71.5839 221.0 72.992203 322.0 75.007797 557.0 85.028702 220.0 87.007797 999.0 89.023804 352.0 96.959099 227.0 99.008102 546.0 99.043999 213.0 110.974503 253.0 113.023201 209.0 129.384598 219.0 133.835495 203.0 136.901703 214.0 164.095505 216.0 175.197098 246.0 177.037399 217.0 225.625397 386.0 291.061798 247.0 354.888214 259.0 465.537506 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344533 PEPMASS=757.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 578.1629 Da; putative annotation: N/A; putative formula: C40H22N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_16:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344533 SCANS=22994 59.012798 263.0 61.2388 106.0 63.221401 119.0 71.012703 363.0 71.410202 120.0 72.991997 270.0 81.116402 114.0 85.028503 274.0 89.023201 205.0 95.0131 207.0 96.958702 208.0 101.022797 134.0 113.0233 999.0 139.001495 175.0 161.044998 326.0 225.693604 231.0 225.717102 244.0 603.149109 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344534 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 116.0277 Da; putative annotation: N/A; putative formula: CH4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344534 SCANS=22995 52.437302 97.0 56.450199 98.0 59.013901 949.0 60.9034 98.0 61.009998 135.0 61.575298 94.0 62.891998 99.0 67.0187 128.0 70.129601 117.0 71.013901 701.0 71.479698 123.0 75.008698 150.0 78.659599 125.0 79.8834 107.0 85.010101 128.0 85.029503 455.0 87.008698 265.0 91.459 242.0 93.0345 999.0 96.960297 153.0 98.123596 126.0 99.008598 288.0 100.897499 123.0 101.024597 190.0 103.026802 117.0 113.024498 181.0 115.020699 417.0 127.355797 122.0 133.709 127.0 152.428696 138.0 165.039993 160.0 173.026794 134.0 173.045593 538.0 191.039093 151.0 191.056 594.0 263.059296 276.0 353.111511 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344535 PEPMASS=433.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 76.0085 Da; putative annotation: N/A; putative formula: C2H5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344535 SCANS=22996 53.880501 227.0 59.013 634.0 60.025299 253.0 60.500999 257.0 69.033798 263.0 71.012901 552.0 72.992203 685.0 73.028503 519.0 75.008003 564.0 81.0336 270.0 85.028702 543.0 87.008202 352.0 89.023804 618.0 99.008301 434.0 99.0438 340.0 101.023697 317.0 108.054199 264.0 111.044502 428.0 112.267303 254.0 113.023102 460.0 115.039398 333.0 125.2556 254.0 129.018295 251.0 147.989197 299.0 160.843094 294.0 163.074997 414.0 188.197205 250.0 221.376999 962.0 324.332397 248.0 397.142487 326.0 433.173492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344536 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 194.0947 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344536 SCANS=22997 51.303299 221.0 57.0336 272.0 59.012901 690.0 69.033699 282.0 71.012802 512.0 72.992302 944.0 73.028503 865.0 75.007896 907.0 83.049301 308.0 85.028503 955.0 87.007896 871.0 87.044403 343.0 89.023201 283.0 97.028702 469.0 99.0075 373.0 99.044098 589.0 101.023499 783.0 110.0242 258.0 111.044197 563.0 113.023399 491.0 113.060204 255.0 115.039001 450.0 121.0653 213.0 123.0448 580.0 125.060204 362.0 127.039803 399.0 127.075302 230.0 129.018707 325.0 135.080307 338.0 137.059799 284.0 139.039093 438.0 143.034805 234.0 151.039307 244.0 151.075607 253.0 153.090607 271.0 163.039902 230.0 163.075897 379.0 179.070999 278.0 193.086807 355.0 205.087494 322.0 219.344101 999.0 219.370697 675.0 303.144714 349.0 369.925903 220.0 385.151306 271.0 395.136902 433.0 413.145905 284.0 431.1138 345.0 431.149109 781.0 431.197388 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344537 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 234.0894 Da; putative annotation: N/A; putative formula: C8H11N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344537 SCANS=22998 57.033699 353.0 59.012901 457.0 71.012802 288.0 72.992203 999.0 73.028603 527.0 75.007896 352.0 80.964302 230.0 85.028603 498.0 87.007698 731.0 87.044403 297.0 95.049202 203.0 97.028603 281.0 99.044296 260.0 101.023598 196.0 107.049202 245.0 111.044296 286.0 113.023399 320.0 115.039597 189.0 121.065102 263.0 123.043999 497.0 125.060303 288.0 127.038803 195.0 131.034103 211.0 133.065399 298.0 135.044495 222.0 137.060303 378.0 139.038803 219.0 149.060196 249.0 151.039398 246.0 153.054794 305.0 159.081604 229.0 161.095901 184.0 163.075806 291.0 165.055496 310.0 165.091904 202.0 175.076096 212.0 179.071106 263.0 189.091995 256.0 191.106903 269.0 193.048294 213.0 193.0858 283.0 203.070496 181.0 203.1064 243.0 205.086502 232.0 207.067795 185.0 219.102097 237.0 220.802505 649.0 221.082306 198.0 233.082306 222.0 247.098694 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344538 PEPMASS=385.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 40.0 eV (delta mass: 44.1869 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:13773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344538 SCANS=22999 55.0168 152.0 56.8871 111.0 57.434502 120.0 59.013199 302.0 60.034199 117.0 68.834099 118.0 71.013298 313.0 71.319099 127.0 71.674301 128.0 77.389999 128.0 79.393402 148.0 82.964401 145.0 84.053802 141.0 89.0242 431.0 90.114304 144.0 90.286201 152.0 101.024101 150.0 101.698997 128.0 104.221298 154.0 108.7752 140.0 110.143799 147.0 112.985603 409.0 113.0243 162.0 126.937897 140.0 136.326401 155.0 158.009598 146.0 164.992905 157.0 169.030396 143.0 179.056107 202.0 183.184998 174.0 190.841003 178.0 211.822998 169.0 240.079102 164.0 241.217407 138.0 256.067902 182.0 267.269287 331.0 280.178406 154.0 339.290009 999.0 340.293701 226.0 341.109589 258.0 370.440491 216.0 375.415588 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344539 PEPMASS=625.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 452.3132 Da; putative annotation: N/A; putative formula: C20H45N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_G:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344539 SCANS=23000 58.028301 79.0 59.012402 38.0 70.028297 54.0 73.253502 15.0 94.979202 14.0 96.007599 48.0 111.055099 21.0 113.034302 13.0 114.018501 142.0 116.513603 10.0 119.015701 64.0 129.065903 23.0 131.044998 103.0 155.045197 840.0 156.049301 20.0 173.056 999.0 174.059204 44.0 185.612595 11.0 203.430695 10.0 371.321289 12.0 558.431885 11.0 571.36731 16.0 580.267822 12.0 589.373596 81.0 601.013672 10.0 606.405518 20.0 607.406189 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344540 PEPMASS=561.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 398.1788 Da; putative annotation: N/A; putative formula: C16H30O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344540 SCANS=23001 55.0177 429.0 59.012501 211.0 68.008499 141.0 68.012398 105.0 69.033302 56.0 71.012604 494.0 72.991798 94.0 73.028198 370.0 75.0438 71.0 83.012604 993.0 83.017502 68.0 85.028099 159.0 87.007301 57.0 87.044098 270.0 87.048698 68.0 95.012398 142.0 96.911102 62.0 97.028099 128.0 99.0075 483.0 101.023102 481.0 111.044296 65.0 112.015404 197.0 113.023399 244.0 115.919701 56.0 116.927498 139.0 117.054604 843.0 125.023399 214.0 127.039001 76.0 128.034393 62.0 137.022903 61.0 139.038895 119.0 141.054901 174.0 143.033798 93.0 145.049606 211.0 157.050003 276.0 159.065308 654.0 171.065704 164.0 173.304596 55.0 201.076508 116.0 219.087006 93.0 260.050201 57.0 277.129913 247.0 295.139313 221.0 337.150513 908.0 360.868591 62.0 379.161194 653.0 437.202393 999.0 497.223511 212.0 561.15387 172.0 561.250977 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344541 PEPMASS=770.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 595.2352 Da; putative annotation: N/A; putative formula: C31H37N3O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344541 SCANS=23002 71.012703 181.0 71.013298 271.0 71.013901 250.0 71.014397 155.0 72.993103 109.0 75.008003 173.0 75.008598 194.0 75.009201 133.0 85.027496 109.0 85.028198 242.0 85.028999 385.0 85.029701 399.0 85.030502 263.0 85.031197 131.0 87.008202 136.0 87.008904 162.0 87.009697 115.0 95.013702 112.0 99.007797 178.0 99.008698 224.0 99.009697 168.0 107.034798 201.0 107.035797 495.0 107.036903 812.0 107.037903 917.0 107.039001 638.0 107.040001 342.0 107.0411 109.0 113.0214 243.0 113.022598 548.0 113.023697 878.0 113.024803 935.0 113.026001 626.0 113.0271 321.0 150.051605 278.0 150.053299 609.0 150.055099 965.0 150.056793 999.0 150.058502 656.0 150.060303 328.0 175.0215 207.0 175.023697 328.0 175.025803 336.0 175.028 218.0 326.073608 166.0 326.079193 380.0 326.084808 611.0 326.090393 659.0 326.095886 446.0 326.101501 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344542 PEPMASS=462.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 287.0798 Da; putative annotation: N/A; putative formula: C7H19N3O5P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344542 SCANS=23003 71.014099 44.0 72.993401 29.0 85.0299 233.0 87.009102 11.0 87.326599 10.0 89.024696 20.0 93.034897 17.0 95.014198 79.0 99.0093 24.0 108.0709 11.0 113.025002 608.0 115.004204 20.0 130.617706 10.0 131.035904 14.0 133.015198 21.0 135.731903 12.0 136.481003 11.0 157.014496 11.0 173.474304 28.0 175.025894 247.0 182.062698 10.0 190.797699 13.0 196.078094 30.0 197.085495 51.0 198.093704 658.0 207.100601 11.0 219.219604 10.0 229.998306 12.0 240.068207 45.0 242.083496 65.0 246.894302 10.0 286.074005 999.0 290.358795 10.0 303.058594 11.0 373.370789 11.0 449.634491 11.0 462.105988 35.0 462.187012 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344543 PEPMASS=479.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 286.1201 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344543 SCANS=23004 59.012798 611.0 69.0336 245.0 71.013 372.0 72.992203 662.0 73.028503 999.0 75.007896 318.0 81.033401 215.0 83.0495 220.0 85.028503 368.0 87.007797 664.0 87.044098 263.0 97.028801 438.0 97.065102 219.0 99.007698 277.0 99.044197 277.0 101.023598 301.0 109.028801 369.0 109.065002 214.0 111.044296 421.0 113.024101 363.0 115.039299 337.0 116.927597 374.0 121.065002 286.0 123.044403 371.0 125.023697 332.0 125.059998 204.0 135.080902 199.0 137.059906 293.0 139.039597 217.0 149.060104 206.0 151.075806 190.0 161.060303 211.0 163.075607 214.0 165.055405 199.0 167.070694 203.0 175.076096 238.0 177.055099 204.0 189.091202 249.0 191.070908 268.0 199.074707 234.0 203.106705 224.0 213.091599 226.0 219.486893 576.0 219.514404 478.0 227.107697 190.0 229.085693 232.0 255.103302 321.0 303.125885 229.0 303.160004 226.0 387.148102 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344544 PEPMASS=294.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid (delta mass: 43.9908 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:19_Schmitt_Kopplin_M_Neg_MS2_3_28_07_2021:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344544 SCANS=23005 96.045998 394.0 121.066299 394.0 145.054001 212.0 145.067505 212.0 145.101898 212.0 145.104294 212.0 146.078201 212.0 147.067795 212.0 147.077698 212.0 147.081406 212.0 148.0383 212.0 148.042099 212.0 148.044495 212.0 148.082993 212.0 148.087997 212.0 149.046906 212.0 150.057693 212.0 150.076508 212.0 152.074402 212.0 152.709305 212.0 155.132294 212.0 155.530396 212.0 162.055801 605.0 162.092102 605.0 162.094696 394.0 163.027603 212.0 163.044495 212.0 163.083603 212.0 163.109695 212.0 163.116196 212.0 163.118805 212.0 163.752808 212.0 164.0728 212.0 165.069 212.0 166.052399 212.0 173.047607 212.0 173.071793 212.0 188.108597 394.0 206.043106 394.0 206.117798 817.0 232.096497 394.0 250.082703 394.0 250.105194 999.0 250.110107 999.0 250.114899 394.0 250.124603 605.0 294.093689 394.0 294.097198 394.0 294.102386 817.0 294.13739 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344545 PEPMASS=595.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.2267 Da; putative annotation: N/A; putative formula: C15H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096976_n:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344545 SCANS=23006 58.041302 151.0 59.012402 613.0 61.491199 155.0 71.012299 248.0 89.023102 282.0 101.022903 237.0 139.984207 208.0 173.710007 180.0 183.479996 207.0 188.462402 206.0 206.388702 217.0 215.036194 189.0 228.754196 184.0 271.228912 477.0 355.531006 244.0 433.282196 702.0 582.559326 221.0 595.337219 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344546 PEPMASS=627.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 149.9948 Da; putative annotation: N/A; putative formula: CH3N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:9788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344546 SCANS=23007 51.73 186.0 53.5742 178.0 55.999401 210.0 58.2565 207.0 64.709999 212.0 71.9245 195.0 72.499603 244.0 81.523102 224.0 82.817596 210.0 85.276001 199.0 92.430603 226.0 94.555603 242.0 101.399498 219.0 107.021004 239.0 108.516998 217.0 117.909103 221.0 141.758408 225.0 169.014496 482.0 170.018295 227.0 205.087097 579.0 212.893997 226.0 240.410599 241.0 259.048798 262.0 262.362915 223.0 300.998993 300.0 315.098999 235.0 327.124115 999.0 469.026886 240.0 477.121185 303.0 477.178314 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344547 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 292.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S021:scan:20350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344547 SCANS=23008 101.025803 56.0 103.0065 78.0 113.026199 595.0 114.030701 48.0 115.006897 42.0 129.020203 33.0 131.037598 70.0 133.014008 43.0 157.019302 40.0 166.068497 83.0 175.027496 524.0 176.028702 73.0 192.440704 32.0 193.038193 662.0 194.037796 78.0 194.0616 40.0 195.053207 111.0 222.113998 29.0 229.032104 98.0 230.022598 26.0 230.040298 112.0 231.036697 29.0 258.018402 34.0 266.017395 329.0 267.021301 86.0 268.013489 276.0 269.016815 53.0 270.007385 32.0 270.017487 27.0 291.990997 101.0 293.996185 38.0 310.004395 188.0 311.014496 37.0 312.005005 173.0 313.015106 24.0 313.996399 49.0 347.221191 26.0 479.223785 377.0 480.232086 187.0 481.126099 62.0 481.245209 999.0 482.249207 478.0 483.162994 36.0 483.247314 98.0 483.271698 48.0 484.513092 106.0 485.167786 43.0 485.227814 77.0 485.248413 24.0 485.718994 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344548 PEPMASS=264.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 115.0407 Da; putative annotation: N/A; putative formula: C2H6N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344548 SCANS=23009 59.0144 999.0 61.9902 83.0 68.996201 44.0 70.065498 122.0 71.015999 117.0 72.045601 297.0 74.0252 114.0 80.967903 95.0 81.023399 48.0 91.054298 69.0 100.001801 26.0 107.059303 27.0 111.0233 56.0 113.036003 751.0 114.037102 296.0 120.050797 289.0 130.0513 30.0 130.086502 30.0 132.082794 220.0 135.0672 92.0 136.043304 123.0 138.056503 403.0 144.045395 214.0 144.072998 127.0 149.060196 258.0 152.051605 33.0 160.075607 33.0 174.055496 183.0 178.050293 379.0 178.0858 106.0 204.065201 292.0 220.078995 206.0 220.098206 372.0 220.145004 617.0 264.087494 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344549 PEPMASS=979.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 818.4592 Da; putative annotation: N/A; putative formula: C45H58N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344549 SCANS=23010 68.467201 161.0 69.9617 195.0 71.012901 804.0 89.023598 999.0 95.0131 208.0 96.959099 252.0 101.023697 334.0 113.023499 530.0 121.558998 197.0 124.016403 272.0 125.931396 175.0 131.686096 218.0 161.044296 932.0 172.281006 200.0 189.343002 167.0 200.347794 189.0 209.085205 394.0 220.622894 581.0 220.648804 406.0 448.811096 178.0 795.753784 178.0 979.498413 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344550 PEPMASS=315.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 163.9425 Da; putative annotation: N/A; putative formula: C4H4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:34342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344550 SCANS=23011 50.022099 65.0 50.5588 82.0 53.483799 56.0 59.014 312.0 60.609001 72.0 68.935997 67.0 71.011703 120.0 74.991203 82.0 76.687897 62.0 84.991096 151.0 85.027397 169.0 86.869698 62.0 89.812599 63.0 91.0224 789.0 92.022102 82.0 93.019402 134.0 99.006699 494.0 110.975601 116.0 113.0224 299.0 119.276199 63.0 124.9916 67.0 141.017395 139.0 146.442505 58.0 151.056107 999.0 187.0233 223.0 198.072205 75.0 214.492096 69.0 232.966293 102.0 255.233704 65.0 261.042114 370.0 266.9823 132.0 271.150696 143.0 282.996094 121.0 301.024506 88.0 315.042206 119.0 315.139893 161.0 315.180511 82.0 315.254791 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344551 PEPMASS=697.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 488.2038 Da; putative annotation: N/A; putative formula: C18H36N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344551 SCANS=23012 59.014198 999.0 68.875702 149.0 71.014198 358.0 73.0299 687.0 83.014503 296.0 84.723801 176.0 85.029999 173.0 89.025002 235.0 101.025101 466.0 119.051399 200.0 121.310402 155.0 129.019897 332.0 145.031403 153.0 163.040802 463.0 176.5383 163.0 209.067703 654.0 211.050598 265.0 218.237701 173.0 227.033401 200.0 235.060898 173.0 238.559799 185.0 244.061905 151.0 265.061615 217.0 302.539886 167.0 309.049713 255.0 341.079895 305.0 355.106812 418.0 377.088898 901.0 679.268494 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344552 PEPMASS=176.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoroindole (delta mass: 42.0044 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_D:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344552 SCANS=23013 59.012299 39.0 91.919701 11.0 92.927597 20.0 92.9944 33.0 93.033203 11.0 106.041 58.0 111.007599 28.0 119.0158 12.0 121.028099 37.0 130.991104 11.0 133.028305 226.0 134.036102 999.0 134.974396 23.0 135.039093 49.0 137.012497 11.0 137.0233 323.0 139.038803 110.0 149.023499 27.0 150.031403 33.0 164.010803 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344553 PEPMASS=985.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 792.3556 Da; putative annotation: N/A; putative formula: C44H58O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4b-B-CC:scan:9714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344553 SCANS=23014 71.0121 281.0 72.991501 618.0 84.2994 167.0 92.111298 827.0 99.076202 176.0 101.023003 206.0 103.001999 196.0 105.017799 222.0 111.073502 188.0 113.023102 883.0 155.989304 202.0 161.007996 235.0 173.374405 163.0 193.035095 999.0 207.335907 173.0 219.927505 160.0 219.954605 151.0 220.343399 185.0 430.062714 225.0 459.083313 233.0 508.792908 182.0 823.384094 407.0 948.505615 199.0 965.164612 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344554 PEPMASS=415.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 148.0568 Da; putative annotation: N/A; putative formula: C6H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P15:scan:28826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344554 SCANS=23015 114.7145 100.0 115.024498 275.0 147.043106 302.0 157.036194 337.0 174.980804 270.0 174.987106 249.0 174.987106 252.0 174.989197 182.0 175.991196 252.0 176.807907 85.0 225.756699 176.0 234.049301 73.0 235.027603 149.0 235.037292 284.0 235.039703 123.0 235.039703 287.0 235.042206 114.0 235.042206 261.0 235.042206 369.0 235.044601 129.0 235.044601 179.0 235.044601 425.0 235.044601 574.0 235.044601 999.0 235.046997 179.0 235.046997 258.0 235.0495 249.0 235.793106 205.0 236.049393 100.0 277.08371 103.0 277.08371 167.0 277.08371 275.0 277.086395 193.0 277.091705 117.0 277.091705 287.0 277.091705 809.0 277.094299 114.0 277.094299 155.0 277.096893 114.0 277.099609 129.0 277.530914 76.0 278.095093 366.0 278.097687 255.0 278.877289 179.0 279.092285 161.0 279.09491 220.0 284.097198 193.0 304.021301 187.0 311.062988 264.0 397.119385 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344555 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096984_n:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344555 SCANS=23016 59.012402 282.0 69.032997 167.0 71.012398 273.0 72.9916 247.0 75.007301 171.0 83.048798 311.0 85.028099 317.0 95.048698 127.0 96.958801 540.0 97.027901 223.0 99.007401 146.0 99.043999 146.0 107.048897 236.0 109.028198 261.0 111.0075 138.0 111.043701 223.0 113.023499 184.0 115.002701 143.0 115.038696 256.0 117.018204 161.0 123.044197 283.0 125.0233 292.0 125.059601 302.0 127.039299 179.0 128.033798 192.0 137.022995 183.0 137.033905 127.0 137.060104 213.0 139.039398 202.0 143.0336 151.0 145.061401 152.0 151.0392 205.0 151.075897 232.0 153.018494 196.0 153.055206 230.0 167.033905 162.0 169.0504 241.0 169.085403 207.0 176.897202 243.0 189.076202 570.0 195.030899 216.0 195.066605 291.0 197.009598 133.0 209.045502 530.0 213.040695 147.0 213.075302 173.0 256.854004 411.0 257.031097 630.0 257.067993 999.0 257.104889 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344556 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6H-Indolo[2,3-b]quinoline (delta mass: 2.4229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S083:scan:3528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344556 SCANS=23017 110.0672 71.0 114.057098 144.0 127.0905 102.0 155.085098 365.0 204.086304 194.0 213.052002 198.0 215.002701 133.0 215.052505 465.0 216.055801 266.0 217.079498 999.0 218.082703 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344557 PEPMASS=671.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 492.3839 Da; putative annotation: N/A; putative formula: C29H53N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096864_n:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344557 SCANS=23018 55.250198 330.0 59.012402 666.0 71.012299 574.0 75.5196 386.0 78.671303 375.0 89.0233 999.0 101.0233 776.0 119.033699 445.0 179.055206 540.0 202.694 406.0 317.052612 387.0 317.097687 416.0 317.186615 442.0 643.106079 450.0 671.439575 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344558 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 156.0425 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344558 SCANS=23019 57.033699 92.0 59.012798 263.0 69.033501 95.0 71.012901 298.0 72.992104 426.0 73.028503 257.0 75.007698 141.0 79.018097 234.0 81.033501 78.0 83.012901 77.0 85.028503 227.0 87.007698 121.0 87.044296 110.0 89.023399 90.0 96.044601 76.0 97.028503 159.0 99.007797 86.0 99.044296 88.0 100.987099 72.0 101.023399 668.0 111.044197 159.0 112.039398 79.0 113.023598 228.0 115.039001 110.0 122.060097 141.0 124.039703 132.0 126.055199 107.0 127.039597 79.0 129.0186 111.0 136.075699 117.0 140.071106 127.0 143.034607 79.0 155.034195 418.0 173.045303 116.0 176.106995 98.0 190.087006 89.0 203.054596 85.0 219.1129 204.0 220.053101 168.0 220.078705 103.0 220.097794 112.0 231.113403 95.0 245.128006 105.0 246.113403 73.0 263.102997 284.0 263.139893 318.0 289.125 154.0 303.150391 73.0 307.095306 624.0 307.1315 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344559 PEPMASS=393.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 200.0599 Da; putative annotation: N/A; putative formula: C9H13O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344559 SCANS=23020 59.010201 53.0 59.012501 555.0 61.8806 59.0 61.986698 170.0 71.012299 163.0 71.167297 55.0 72.991402 79.0 85.027901 98.0 87.007401 68.0 89.022903 165.0 94.4161 59.0 101.022903 382.0 113.022903 137.0 121.028099 215.0 123.043503 103.0 137.059494 290.0 146.940201 71.0 147.194 63.0 149.023407 130.0 163.0383 341.0 180.042297 89.0 181.0495 999.0 182.450607 67.0 187.271896 62.0 193.050903 64.0 193.070999 210.0 197.045395 82.0 272.713104 59.0 281.751892 59.0 310.444885 80.0 347.170105 180.0 357.119293 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344560 PEPMASS=358.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 163.1612 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344560 SCANS=23021 57.124599 35.0 58.7985 38.0 59.014198 58.0 70.862801 39.0 75.009499 128.0 87.009399 39.0 89.024803 39.0 99.008698 38.0 108.553398 39.0 129.020401 97.0 130.024094 68.0 135.044693 57.0 136.0504 96.0 159.0327 63.0 162.030304 42.0 177.043198 103.0 178.047302 72.0 179.036804 49.0 179.108795 72.0 180.039902 83.0 180.112396 102.0 195.051605 930.0 196.055496 709.0 223.859695 54.0 239.849701 110.0 245.155899 54.0 246.160706 231.0 267.845215 49.0 272.13681 74.0 290.150299 104.0 296.210693 53.0 312.208313 191.0 314.223694 303.0 340.093597 70.0 340.201508 447.0 358.100586 79.0 358.213593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344561 PEPMASS=213.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.9522 Da; putative annotation: N/A; putative formula: NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:9663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344561 SCANS=23022 79.957001 167.0 80.956497 15.0 80.964996 22.0 98.939003 18.0 133.065399 90.0 134.069 999.0 134.080002 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344562 PEPMASS=515.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 146.0734 Da; putative annotation: N/A; putative formula: C10H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344562 SCANS=23023 57.033699 394.0 59.012901 752.0 69.0336 310.0 71.012901 416.0 72.992203 931.0 73.028503 533.0 75.007698 379.0 79.956596 359.0 80.964401 668.0 81.033401 288.0 83.0494 345.0 85.028503 450.0 87.007698 999.0 95.049202 345.0 96.959198 420.0 97.028198 338.0 99.007797 256.0 99.044502 291.0 101.023804 338.0 107.049896 287.0 111.008102 314.0 111.044197 436.0 113.023499 428.0 115.0392 300.0 116.928101 245.0 121.065399 342.0 123.044197 397.0 125.023804 365.0 125.060204 255.0 135.044495 339.0 135.080597 300.0 137.060501 450.0 139.039505 382.0 147.080994 296.0 149.059906 352.0 161.059601 341.0 163.075699 264.0 165.054703 282.0 165.091797 287.0 167.071106 346.0 175.076096 308.0 177.056 340.0 177.092102 384.0 203.106903 262.0 225.003998 284.0 231.103104 308.0 303.126312 244.0 453.139099 257.0 471.106415 276.0 515.147583 954.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344563 PEPMASS=499.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301371_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_1_Neg:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344563 SCANS=23024 57.0336 483.0 59.012798 999.0 69.0336 239.0 71.012901 385.0 72.992104 882.0 73.028702 682.0 75.007896 259.0 78.917999 311.0 79.956299 447.0 80.916 247.0 80.964302 576.0 83.049103 276.0 85.028702 595.0 87.007599 772.0 95.049103 231.0 97.028503 386.0 99.008202 419.0 99.044098 222.0 101.023499 312.0 107.049103 263.0 109.065201 249.0 111.008003 284.0 111.044098 362.0 113.0233 383.0 116.927696 280.0 121.065002 273.0 123.044502 389.0 125.023598 396.0 125.0597 224.0 137.023697 294.0 137.059998 336.0 139.039398 383.0 147.044601 233.0 149.060196 279.0 149.097198 252.0 161.097 309.0 163.075806 392.0 165.054901 244.0 173.060394 240.0 175.076508 300.0 175.112396 257.0 177.055695 233.0 177.091293 249.0 191.070801 243.0 191.107605 236.0 201.091904 234.0 205.0867 300.0 225.087601 232.0 455.156891 288.0 499.110687 857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344564 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxypyridine-2-methanol (delta mass: 26.9997 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344564 SCANS=23025 66.034798 25.0 82.683197 16.0 92.026497 23.0 93.028801 29.0 93.034401 92.0 94.037697 341.0 95.049896 91.0 96.053299 272.0 106.037697 70.0 107.050499 33.0 108.045403 70.0 108.053299 349.0 121.027603 19.0 122.032501 226.0 123.044701 148.0 124.048203 999.0 130.075195 17.0 133.851807 17.0 134.032898 37.0 137.312698 17.0 150.026703 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344565 PEPMASS=637.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 444.3546 Da; putative annotation: N/A; putative formula: C21H40N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096986_n:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344565 SCANS=23026 53.698002 111.0 59.012402 999.0 71.012398 707.0 72.991501 349.0 73.028 110.0 78.957397 125.0 84.1036 98.0 85.027901 215.0 89.023003 843.0 101.022903 769.0 112.9841 729.0 113.023003 536.0 119.0336 376.0 121.028198 382.0 123.079399 121.0 125.095802 273.0 126.904198 148.0 152.291702 124.0 171.100906 174.0 187.096497 246.0 193.034607 251.0 593.41803 146.0 637.289001 241.0 637.400818 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344566 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 360.1219 Da; putative annotation: N/A; putative formula: C20H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096984_n:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344566 SCANS=23027 57.033199 115.0 59.012402 500.0 59.681099 70.0 64.532097 66.0 67.096001 73.0 71.012398 653.0 72.991501 87.0 73.028099 262.0 78.957802 74.0 85.028099 216.0 87.007301 75.0 88.571503 69.0 89.022903 288.0 91.590103 70.0 93.033203 101.0 99.007401 118.0 101.023102 524.0 111.007797 96.0 113.023201 315.0 117.3134 75.0 123.044197 191.0 125.023201 162.0 126.8909 71.0 131.033798 236.0 134.036301 183.0 135.016602 73.0 137.0233 502.0 149.059906 999.0 152.010498 178.0 153.0186 89.0 161.044693 533.0 163.039398 105.0 167.033905 947.0 181.049805 116.0 197.044998 128.0 197.081696 95.0 199.5354 94.0 227.092194 132.0 281.067993 341.0 311.078491 442.0 317.141388 154.0 331.17691 992.0 346.822296 83.0 347.150299 724.0 463.219696 310.0 509.172302 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344567 PEPMASS=273.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 128.0587 Da; putative annotation: N-Methyl-L-asparagine; putative formula: C5H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_25_neg_28:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344567 SCANS=23028 109.041397 66.0 109.929199 24.0 127.027 11.0 127.052002 999.0 128.035507 45.0 145.0625 116.0 158.093796 11.0 194.093903 23.0 196.9505 17.0 211.119995 68.0 212.106201 10.0 227.069 13.0 229.130005 17.0 237.099899 24.0 238.083694 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344568 PEPMASS=356.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 111.0318 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344568 SCANS=23029 59.012402 13.0 71.012299 16.0 82.028397 149.0 84.044098 34.0 91.800797 15.0 98.059601 11.0 109.0392 11.0 109.075798 19.0 110.023499 55.0 112.038902 28.0 116.070396 263.0 116.078796 10.0 122.0961 11.0 127.050102 83.0 128.034103 999.0 151.086594 17.0 153.102493 18.0 157.133408 20.0 166.086304 74.0 167.045395 14.0 167.081696 17.0 183.1129 125.0 194.092804 10.0 195.076996 18.0 227.103104 93.0 227.138794 10.0 238.082794 127.0 239.066498 85.0 250.155807 16.0 294.146088 38.0 338.136597 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344569 PEPMASS=549.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 340.1885 Da; putative annotation: (2E,4E)-7,12-Dihydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344569 SCANS=23030 59.012402 996.0 69.370201 653.0 71.012497 695.0 73.028297 291.0 85.458298 116.0 87.320602 131.0 89.023201 928.0 92.556099 123.0 96.779404 288.0 99.007599 364.0 101.022903 540.0 110.614502 125.0 113.022697 168.0 131.0336 172.0 149.0439 999.0 191.054901 228.0 214.245102 142.0 221.387604 127.0 250.873901 137.0 265.937714 135.0 344.651703 171.0 409.214691 190.0 441.854889 154.0 441.924103 126.0 503.24939 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344570 PEPMASS=758.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 218.0312 Da; putative annotation: N/A; putative formula: C4H7N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_2:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344570 SCANS=23031 272.955688 34.0 328.053406 56.0 408.009705 52.0 426.016907 99.0 536.071228 63.0 540.053406 999.0 662.108582 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344571 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 170.1102 Da; putative annotation: N/A; putative formula: C13H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_095:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344571 SCANS=23032 54.331501 148.0 57.033401 593.0 59.012699 999.0 59.888802 110.0 69.034302 201.0 71.013 217.0 71.049202 183.0 72.991898 367.0 73.028397 464.0 79.054001 130.0 83.048798 299.0 85.028397 262.0 87.007202 428.0 87.0438 231.0 95.049301 151.0 96.959099 183.0 97.028603 250.0 97.064301 274.0 99.0439 191.0 109.0644 234.0 111.044098 270.0 113.023399 282.0 113.059898 134.0 116.926102 201.0 121.065498 197.0 123.079903 266.0 125.0597 214.0 126.904404 164.0 137.059494 195.0 139.075195 200.0 149.097198 151.0 151.111404 139.0 165.0914 168.0 175.106506 154.0 179.071793 133.0 187.112305 206.0 189.126694 203.0 193.083801 144.0 201.127701 201.0 213.166107 170.0 215.142303 164.0 231.177902 168.0 257.147888 202.0 275.162689 252.0 319.150909 288.0 363.152008 222.0 407.154694 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344572 PEPMASS=487.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Glu (delta mass: 244.1224 Da; putative annotation: N/A; putative formula: C14H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:32_b2t3_wt:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344572 SCANS=23033 54.266998 107.0 68.618401 106.0 72.606201 101.0 86.351402 104.0 102.054901 126.0 113.070999 279.0 114.054901 545.0 128.034393 999.0 146.060501 166.0 155.1185 216.0 172.117493 104.0 181.097794 152.0 199.108902 624.0 218.753098 108.0 243.114395 316.0 246.466599 117.0 358.177887 186.0 401.776001 108.0 411.295685 126.0 487.220612 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344573 PEPMASS=505.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 312.1477 Da; putative annotation: N/A; putative formula: C18H20N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_1:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344573 SCANS=23034 59.012901 929.0 59.962502 229.0 60.534302 247.0 67.126198 264.0 71.012802 329.0 72.992401 385.0 73.0289 314.0 75.007599 281.0 87.007896 548.0 110.446899 344.0 113.023399 278.0 143.249298 298.0 197.840897 251.0 226.000107 642.0 311.134888 289.0 382.6875 330.0 387.161804 377.0 505.171814 999.0 505.484497 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344574 PEPMASS=343.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 166.1001 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_1:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344574 SCANS=23035 57.033699 520.0 59.012901 938.0 66.3843 375.0 71.013 363.0 73.028397 754.0 80.964203 441.0 83.049202 567.0 85.028503 691.0 87.007599 999.0 90.634804 414.0 97.064796 495.0 99.044197 462.0 100.491096 410.0 111.044502 591.0 113.0233 692.0 125.059799 669.0 132.671097 394.0 137.060104 561.0 149.058701 514.0 151.075699 440.0 153.054001 393.0 162.065308 411.0 165.091507 499.0 171.403305 448.0 221.796204 857.0 221.818604 591.0 343.144287 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344575 PEPMASS=329.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344575 SCANS=23036 57.033401 401.0 59.012798 747.0 71.012604 466.0 72.991997 338.0 73.028397 720.0 75.783798 163.0 79.9561 529.0 80.681297 157.0 80.964203 852.0 83.049202 351.0 85.028297 647.0 87.007698 374.0 87.044098 300.0 94.292198 160.0 95.049301 346.0 96.958702 163.0 97.028397 261.0 99.043999 444.0 101.022903 168.0 109.065002 170.0 111.043999 369.0 113.023399 424.0 115.039001 240.0 117.017998 178.0 121.064499 170.0 123.044197 371.0 125.023598 174.0 125.059799 309.0 129.054306 181.0 137.059692 249.0 139.038803 258.0 139.075806 221.0 149.061096 224.0 151.075195 244.0 153.055206 245.0 153.091995 201.0 163.075394 245.0 165.054398 195.0 189.055603 168.0 191.069901 161.0 203.107101 248.0 221.117798 310.0 225.049698 233.0 234.537796 176.0 283.11911 259.0 295.312714 181.0 326.510315 196.0 329.069611 999.0 329.118195 852.0 329.162598 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344576 PEPMASS=425.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 276.1727 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344576 SCANS=23037 57.034401 161.0 57.763401 117.0 58.561901 134.0 59.013699 220.0 60.5891 131.0 66.348801 125.0 66.485199 119.0 69.034401 153.0 71.013603 139.0 78.8881 128.0 83.050102 133.0 84.021202 104.0 87.008598 123.0 91.832603 119.0 100.657997 144.0 101.0242 306.0 111.045197 183.0 113.024399 181.0 121.066002 128.0 125.481796 157.0 129.882797 114.0 131.034897 999.0 132.7388 118.0 173.477707 252.0 424.979614 140.0 425.217194 285.0 425.252991 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344577 PEPMASS=208.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 57.0297 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344577 SCANS=23038 55.017899 190.0 55.018299 254.0 55.0187 211.0 58.005299 227.0 58.005699 228.0 59.012901 253.0 59.013302 341.0 59.013699 273.0 71.012299 322.0 71.012802 608.0 71.013397 877.0 71.014 777.0 71.014503 474.0 71.015099 196.0 72.0159 298.0 72.016502 479.0 72.017097 522.0 72.017601 354.0 72.018204 183.0 72.9925 286.0 72.993103 298.0 72.993698 190.0 73.028603 181.0 73.029198 231.0 74.0326 214.0 85.028397 214.0 85.029099 330.0 85.0298 324.0 85.030602 204.0 86.031998 310.0 86.032799 408.0 86.0336 323.0 86.034302 188.0 101.022598 451.0 101.023598 767.0 101.024597 940.0 101.025497 693.0 101.026497 391.0 102.025703 394.0 102.026703 723.0 102.027603 999.0 102.028603 829.0 102.029602 492.0 102.030602 184.0 114.027603 242.0 114.028801 217.0 208.085907 206.0 208.088806 341.0 208.091599 378.0 208.094498 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344578 PEPMASS=196.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 25.9919 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_05:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344578 SCANS=23039 108.030602 30.0 136.999207 22.0 148.979095 13.0 150.905396 19.0 152.020493 999.0 152.899002 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344579 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344579 SCANS=23040 57.033699 502.0 59.013 625.0 71.013 287.0 72.992104 780.0 73.028503 948.0 75.007797 516.0 83.0131 277.0 85.028603 374.0 87.007599 813.0 87.044403 378.0 95.0495 243.0 97.028801 453.0 99.007797 211.0 99.044197 353.0 101.023499 487.0 107.049599 224.0 109.0289 369.0 111.044098 306.0 113.023903 363.0 115.038803 231.0 121.064903 243.0 123.044296 367.0 125.024597 224.0 125.059898 301.0 127.0392 346.0 129.018997 265.0 135.044601 221.0 137.060104 370.0 141.055603 250.0 147.080795 230.0 151.076096 365.0 153.055603 299.0 155.035095 265.0 165.055695 393.0 169.050003 250.0 175.077194 245.0 177.091904 410.0 195.064804 216.0 205.087097 236.0 217.088501 238.0 219.066101 224.0 219.102493 281.0 221.080902 255.0 225.933304 317.0 261.112915 305.0 273.112488 237.0 275.13031 273.0 425.144714 310.0 443.146393 999.0 443.193604 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344580 PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 175.9439 Da; putative annotation: N/A; putative formula: O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344580 SCANS=23041 57.033199 95.0 59.012501 417.0 71.012497 300.0 72.991798 116.0 73.028099 59.0 75.007301 218.0 79.955902 82.0 85.028 548.0 87.007401 132.0 89.023102 151.0 93.033302 79.0 95.0121 155.0 95.932999 72.0 96.958397 104.0 99.007401 233.0 103.002296 52.0 113.023102 520.0 115.002296 69.0 117.017998 82.0 119.048798 78.0 125.023102 55.0 129.018402 49.0 137.023407 134.0 146.023407 58.0 146.080994 92.0 160.039597 52.0 162.054993 999.0 163.058807 105.0 164.034302 48.0 164.056793 583.0 165.041 185.0 166.097794 65.0 167.019699 56.0 168.029602 155.0 172.990402 64.0 174.955399 56.0 178.049698 57.0 179.056702 211.0 182.027206 540.0 183.029999 60.0 184.949203 51.0 204.009201 162.0 222.007401 69.0 237.984894 132.0 251.9823 58.0 265.980408 126.0 291.043396 59.0 296.100403 89.0 338.087311 65.0 341.083008 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344581 PEPMASS=1253.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1074.7166 Da; putative annotation: N/A; putative formula: C53H94N12O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SPC-WM_n:scan:4607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344581 SCANS=23042 85.028999 136.0 89.023804 389.0 100.039803 211.0 101.023697 618.0 108.888 112.0 113.023804 999.0 114.781502 140.0 119.0345 209.0 131.034302 174.0 143.0345 274.0 144.475006 116.0 160.061401 143.0 161.045303 371.0 179.056107 158.0 222.691406 123.0 235.769196 140.0 305.020905 243.0 305.059113 293.0 435.721405 124.0 489.376495 149.0 569.423096 134.0 1097.758179 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344582 PEPMASS=1065.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 886.4569 Da; putative annotation: N/A; putative formula: C37H70N6O16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344582 SCANS=23043 77.797302 85.0 85.028397 222.0 89.023399 643.0 101.023399 536.0 113.023499 794.0 118.358803 87.0 119.033798 155.0 131.034103 85.0 143.033905 267.0 158.237305 81.0 161.045303 468.0 179.055298 232.0 198.697495 91.0 204.985001 87.0 225.188004 163.0 250.603607 85.0 263.106598 90.0 317.556885 88.0 448.392212 83.0 497.333313 114.0 608.56897 91.0 631.360474 101.0 681.599182 86.0 695.401428 153.0 707.399109 106.0 857.454102 999.0 1019.50531 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344583 PEPMASS=1141.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 962.5016 Da; putative annotation: N/A; putative formula: C51H66N10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344583 SCANS=23044 80.244904 15.0 80.915604 16.0 83.012901 36.0 85.028503 149.0 87.008202 40.0 89.023499 316.0 94.9245 24.0 95.0131 70.0 96.959801 18.0 97.029099 27.0 99.007698 25.0 100.5037 15.0 101.023399 336.0 113.023399 634.0 119.034401 44.0 124.015503 78.0 125.023903 101.0 125.032898 24.0 131.034195 62.0 143.033997 84.0 143.349304 16.0 149.044998 51.0 161.0448 999.0 161.060303 31.0 179.055298 93.0 199.471695 16.0 290.468506 16.0 303.136993 49.0 322.068298 17.0 323.099091 104.0 553.390686 27.0 601.420227 20.0 628.31488 16.0 720.300476 24.0 739.460693 27.0 751.461121 42.0 883.504822 70.0 891.437805 39.0 901.52063 245.0 943.52948 94.0 1045.556152 76.0 1063.573242 73.0 1105.583008 103.0 1141.560425 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344584 PEPMASS=1045.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 884.4778 Da; putative annotation: N/A; putative formula: C59H60N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:4417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344584 SCANS=23045 81.825897 83.0 83.012901 107.0 85.028198 287.0 89.018204 122.0 89.023399 973.0 90.078003 104.0 95.012802 210.0 97.028198 114.0 101.0233 614.0 110.051598 102.0 113.0233 999.0 119.0336 182.0 125.023804 134.0 131.033798 84.0 142.025497 105.0 143.033493 148.0 161.044403 390.0 179.056 215.0 218.928101 362.0 218.954803 359.0 269.478912 93.0 303.154297 173.0 406.4552 130.0 460.713104 94.0 471.634796 86.0 571.908325 95.0 839.474976 177.0 870.531372 101.0 883.476318 426.0 907.635681 102.0 1045.520752 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344585 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 38.0521 Da; putative annotation: N/A; putative formula: C4H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344585 SCANS=23046 57.030701 58.0 57.033401 266.0 59.012798 433.0 71.012901 109.0 72.992104 144.0 73.028503 466.0 75.007797 199.0 78.917999 82.0 83.049301 89.0 85.028503 195.0 87.007797 999.0 87.044296 66.0 89.023697 301.0 95.049202 52.0 97.028503 55.0 97.064903 177.0 99.008102 53.0 99.044502 114.0 101.023499 62.0 109.065201 75.0 111.043999 99.0 111.080803 85.0 113.0233 101.0 113.059799 116.0 115.039299 86.0 117.018204 56.0 123.080902 80.0 125.059998 184.0 127.039497 90.0 127.075798 93.0 129.054901 157.0 132.269104 54.0 137.060196 54.0 141.0914 54.0 143.070602 334.0 145.050003 153.0 155.070801 125.0 159.065308 94.0 169.086502 101.0 171.065903 105.0 185.080994 80.0 201.076202 70.0 203.094101 67.0 215.0923 177.0 219.047104 239.0 231.123596 59.0 257.102814 67.0 275.077606 217.0 275.113495 501.0 275.150299 514.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344586 PEPMASS=180.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-AMINO-5-HYDROXYBENZOIC ACID (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_F:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344586 SCANS=23047 59.012501 38.0 72.285698 14.0 99.005096 15.0 99.924698 16.0 104.016403 17.0 108.044098 999.0 109.039299 30.0 109.047401 30.0 110.023499 20.0 136.0392 18.0 137.034393 849.0 151.002701 22.0 152.034302 970.0 153.037704 42.0 163.013901 30.0 166.026199 272.0 179.070496 23.0 179.843506 25.0 179.900299 26.0 180.029297 243.0 180.064194 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344587 PEPMASS=304.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 31.0248 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_BQ:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344587 SCANS=23048 58.8573 38.0 67.410301 38.0 86.218002 43.0 91.728401 41.0 124.394302 47.0 144.680603 37.0 158.1642 50.0 187.002304 110.0 191.917007 52.0 210.625 40.0 217.342499 328.0 230.993698 256.0 233.674698 38.0 235.907806 57.0 242.8638 52.0 242.993195 420.0 244.001495 55.0 246.016296 74.0 249.125595 48.0 258.01709 999.0 259.023712 50.0 261.579895 41.0 273.04071 625.0 289.035187 446.0 303.154297 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344588 PEPMASS=447.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 90.0293 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Mayo009_pool_L_178_NEG_20Mar17_Lola-WCSH7906:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344588 SCANS=23049 355.188812 76.0 356.251587 90.0 357.179993 243.0 385.176788 136.0 386.304413 240.0 387.184906 999.0 387.820587 21.0 446.177185 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344589 PEPMASS=225.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344589 SCANS=23050 50.556999 109.0 55.422901 104.0 59.012699 655.0 65.325996 98.0 65.497704 117.0 68.077103 119.0 68.907204 112.0 71.012703 515.0 74.9897 155.0 79.358398 113.0 82.804398 114.0 87.007599 173.0 88.987 98.0 89.023201 495.0 96.878403 130.0 96.958801 145.0 98.459396 115.0 101.023399 148.0 103.946404 111.0 108.652802 116.0 124.674004 126.0 128.9673 133.0 129.515396 123.0 132.046494 132.0 134.914902 327.0 156.962006 149.0 157.796997 105.0 159.028503 114.0 161.044403 286.0 179.055206 999.0 180.116302 117.0 181.007401 117.0 190.844406 128.0 208.975403 217.0 213.781097 137.0 225.006699 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344590 PEPMASS=465.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 122.0786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_64:scan:31089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344590 SCANS=23051 343.173401 999.0 373.798889 266.0 393.243988 782.0 403.240814 832.0 419.230408 824.0 419.240204 809.0 419.913788 292.0 421.585693 163.0 447.233307 429.0 447.236694 365.0 448.211609 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344591 PEPMASS=382.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 187.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344591 SCANS=23052 57.033298 117.0 59.012501 487.0 61.987 278.0 71.012497 299.0 72.991699 149.0 73.028099 74.0 74.023399 112.0 75.007401 316.0 79.955902 164.0 85.028099 623.0 87.007301 161.0 89.022903 90.0 93.033203 63.0 94.979401 68.0 95.012398 145.0 96.958702 74.0 99.007401 237.0 99.9244 211.0 101.023102 63.0 103.002701 71.0 108.020302 131.0 109.028603 86.0 113.023102 622.0 115.919403 224.0 116.9272 999.0 117.018204 75.0 117.927399 122.0 124.990196 280.0 129.018005 61.0 134.036194 502.0 149.059906 77.0 164.070908 83.0 166.017197 300.0 173.044907 187.0 175.024796 66.0 193.034393 77.0 193.049896 375.0 194.042297 79.0 195.051605 237.0 210.998993 63.0 213.1492 188.0 216.989395 63.0 266.984985 95.0 274.8815 139.0 290.985901 68.0 302.986115 68.0 331.176086 84.0 351.039886 75.0 370.868286 296.0 371.867798 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344592 PEPMASS=494.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 229.1428 Da; putative annotation: N/A; putative formula: C10H19N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344592 SCANS=23053 117.033699 233.0 119.049698 353.0 145.027802 999.0 228.130402 209.0 228.144501 47.0 348.1875 173.0 348.204712 115.0 414.290314 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344593 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 98.0733 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344593 SCANS=23054 53.143902 132.0 59.0107 154.0 59.013 860.0 59.977402 139.0 63.345402 130.0 65.5382 166.0 71.013298 373.0 72.992798 316.0 73.028801 177.0 75.0084 503.0 81.674599 155.0 83.049896 241.0 85.029404 242.0 87.009201 155.0 87.044701 204.0 87.576698 169.0 97.0653 219.0 99.008904 182.0 99.045403 370.0 115.0037 191.0 115.040398 230.0 125.0243 215.0 125.097198 166.0 125.345001 189.0 145.050705 179.0 153.056396 365.0 167.919006 164.0 169.087906 545.0 169.123703 324.0 184.836304 157.0 213.077698 462.0 213.113495 331.0 215.093796 197.0 217.109604 283.0 275.115601 999.0 275.150391 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344594 PEPMASS=290.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 111.032 Da; putative annotation: DL-Pyroglutamic acid; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344594 SCANS=23055 70.028397 20.0 71.012497 15.0 73.028297 14.0 82.028397 14.0 84.044098 28.0 101.023003 30.0 126.054703 15.0 128.033798 999.0 168.065399 14.0 170.044601 79.0 200.055405 376.0 212.055893 20.0 230.066498 33.0 254.066895 19.0 272.0784 21.0 290.087494 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344595 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 159.0692 Da; putative annotation: 5-Hydroxytryptophol; putative formula: C10H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344595 SCANS=23056 52.398499 28.0 59.012901 412.0 61.987499 283.0 61.9902 27.0 63.9617 39.0 64.814697 31.0 64.951698 119.0 68.994797 138.0 71.013199 290.0 72.992104 42.0 74.006302 45.0 75.008102 341.0 79.956596 207.0 84.634201 29.0 85.0289 225.0 87.008301 146.0 89.024002 31.0 92.082703 133.0 95.013603 54.0 96.959702 190.0 99.008499 196.0 105.822601 28.0 106.414902 28.0 107.050102 39.0 112.069298 31.0 113.0243 476.0 114.9515 184.0 117.019096 54.0 129.019806 61.0 130.870804 35.0 131.037704 999.0 132.045197 34.0 138.469803 30.0 144.045502 157.0 145.061493 42.0 146.060898 321.0 175.025406 44.0 176.071701 407.0 177.0746 38.0 206.845795 34.0 223.684006 34.0 285.144714 64.0 352.104889 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344596 PEPMASS=573.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 394.1982 Da; putative annotation: Pentanoic acid, 5-[(3aR,4R,5R,6aS)-3,3-difluorohexahydro-5-hydroxy-4-[(1E,3R,4S)-3-hydroxy-4-methyl-1-nonen-6-ynyl]-2H-cyclopenta[b]furan-2-ylidene]-, (5Z)-; putative formula: C22H28F2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:12532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344596 SCANS=23057 89.025703 34.0 143.033401 14.0 161.039093 33.0 179.057907 137.0 249.162003 25.0 291.168213 21.0 393.193512 129.0 411.202087 999.0 412.203003 120.0 453.213196 538.0 454.215515 87.0 483.236389 13.0 513.217712 27.0 513.241089 137.0 555.348877 38.0 571.51062 48.0 573.190674 19.0 573.23468 323.0 573.275879 135.0 573.304993 58.0 573.33197 39.0 573.369629 87.0 573.398315 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344597 PEPMASS=514.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 173.0469 Da; putative annotation: (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; putative formula: C10H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:CQ3-ESIneg_01_30841:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344597 SCANS=23058 70.993301 246.0 71.203598 209.0 71.332497 149.0 146.062195 514.0 170.339996 261.0 172.044495 634.0 173.441498 239.0 174.046906 350.0 190.053497 999.0 232.062607 239.0 262.497406 201.0 292.089508 462.0 334.094299 283.0 341.105896 335.0 352.102386 723.0 513.724792 149.0 514.035889 224.0 514.156006 939.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344598 PEPMASS=283.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 120.0561 Da; putative annotation: N/A; putative formula: C2H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VaginalFluid:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344598 SCANS=23059 59.0135 117.0 59.658199 49.0 70.004097 44.0 71.013802 149.0 73.029297 213.0 85.029297 194.0 89.0243 84.0 91.271202 45.0 97.029099 96.0 101.0243 276.0 103.039902 53.0 115.039497 62.0 163.061096 487.0 201.113098 181.0 221.116302 95.0 223.0952 999.0 264.97821 61.0 265.106293 141.0 283.117096 627.0 283.267212 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344599 PEPMASS=353.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 93.9928 Da; putative annotation: N/A; putative formula: H3N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344599 SCANS=23060 78.960999 694.0 96.972099 617.0 97.031097 28.0 110.988197 178.0 125.027397 47.0 152.998001 174.0 162.844101 54.0 172.9375 111.0 172.952301 37.0 223.006805 566.0 241.020203 718.0 255.037201 668.0 255.047501 113.0 259.028503 722.0 273.042511 140.0 273.058289 93.0 320.983307 253.0 335.000488 155.0 353.013 999.0 353.025787 185.0 353.054993 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344600 PEPMASS=918.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 610.4471 Da; putative annotation: N/A; putative formula: C37H54N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-GM_n:scan:4215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344600 SCANS=23061 87.007896 987.0 88.010902 77.0 89.023201 161.0 101.023499 145.0 112.039597 82.0 112.984596 478.0 113.023697 127.0 119.033798 98.0 126.055099 134.0 138.055298 78.0 142.050201 171.0 154.050598 271.0 168.066101 90.0 170.044998 133.0 266.654114 71.0 290.088409 999.0 291.091888 206.0 305.036011 202.0 306.488403 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344601 PEPMASS=471.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 130.0783 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344601 SCANS=23062 57.0336 281.0 59.012798 323.0 71.013 211.0 72.992302 603.0 73.028702 999.0 75.007896 305.0 83.013298 154.0 83.049103 143.0 85.028503 227.0 87.007698 358.0 87.044098 227.0 95.0494 226.0 97.028503 484.0 99.007698 213.0 99.044296 274.0 101.023598 241.0 107.050201 153.0 109.028702 172.0 111.007797 161.0 111.044601 239.0 113.023697 229.0 113.059898 247.0 115.039299 227.0 121.065002 151.0 123.044296 207.0 125.023499 165.0 137.060303 303.0 139.0392 319.0 141.054901 144.0 147.044601 155.0 147.080902 210.0 149.059692 257.0 153.055298 189.0 155.033295 161.0 163.076599 168.0 165.056198 249.0 167.070801 197.0 177.091095 231.0 179.070404 151.0 187.076294 147.0 191.071701 169.0 197.081604 143.0 205.087402 154.0 215.107895 153.0 225.920593 238.0 259.099213 190.0 277.110504 142.0 307.156097 142.0 319.118988 220.0 471.178894 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344602 PEPMASS=428.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344602 SCANS=23063 54.789101 104.0 56.034302 109.0 56.838699 93.0 59.012798 242.0 64.6101 118.0 87.007599 189.0 89.0233 279.0 90.730202 102.0 99.574203 99.0 101.0233 292.0 104.034203 441.0 114.054901 195.0 119.033302 139.0 126.055099 368.0 128.034302 999.0 144.065704 215.0 146.045593 139.0 158.044693 184.0 175.745193 100.0 176.055695 140.0 177.0392 126.0 181.069397 134.0 188.054993 151.0 200.056107 513.0 222.345703 166.0 247.979095 140.0 248.076599 465.0 266.085999 132.0 289.747986 118.0 301.029205 145.0 344.602692 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344603 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 86.0732 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:12325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344603 SCANS=23064 52.2756 66.0 59.013199 91.0 60.882999 68.0 71.0131 74.0 85.028702 77.0 96.983498 83.0 99.406303 66.0 101.023903 101.0 143.451904 72.0 163.060806 257.0 248.974106 999.0 249.041 100.0 249.077606 68.0 249.113693 190.0 249.150497 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344604 PEPMASS=302.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 213.1007 Da; putative annotation: N/A; putative formula: C11H19NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344604 SCANS=23065 52.145199 52.0 56.193802 47.0 59.012901 548.0 67.2332 54.0 71.012703 351.0 73.028801 66.0 74.023903 84.0 80.826897 45.0 85.028702 59.0 87.007698 169.0 88.039398 205.0 89.023499 999.0 94.028999 130.0 99.924797 146.0 101.023499 61.0 109.028603 484.0 110.023697 61.0 110.060799 55.0 113.023903 96.0 114.836304 63.0 115.919998 102.0 127.038597 81.0 130.0867 88.0 130.658295 57.0 131.034302 161.0 149.045197 371.0 152.107498 163.0 154.0867 76.0 156.102493 72.0 158.081207 327.0 170.1185 96.0 173.940002 60.0 180.066696 87.0 193.075195 80.0 200.093094 80.0 214.108002 90.0 220.968903 144.0 230.158997 76.0 244.102295 93.0 256.049286 131.0 258.147797 53.0 272.12851 100.0 284.132385 104.0 302.104187 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344605 PEPMASS=247.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 98.0187 Da; putative annotation: N/A; putative formula: C5H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344605 SCANS=23066 40.999699 57.0 42.999599 87.0 44.9972 87.0 59.010799 249.0 61.987099 114.0 71.011497 249.0 73.028297 57.0 75.012398 30.0 76.968803 30.0 79.955101 57.0 80.962402 57.0 83.046898 57.0 84.007698 30.0 85.010201 114.0 86.989899 30.0 89.0215 57.0 94.9925 87.0 96.9599 30.0 98.955902 30.0 99.924301 57.0 100.997704 57.0 101.924896 30.0 102.930496 30.0 110.946999 30.0 114.024803 57.0 114.6726 57.0 115.017502 999.0 115.918999 57.0 116.970001 87.0 117.926399 30.0 118.918999 30.0 122.030296 30.0 127.017097 160.0 129.012604 57.0 131.028503 30.0 134.895004 30.0 138.994904 30.0 145.0271 143.0 147.000305 30.0 148.017593 30.0 149.022995 30.0 151.035294 30.0 157.028107 198.0 167.054092 87.0 176.086197 30.0 187.039902 412.0 217.053696 57.0 246.900208 30.0 247.001801 30.0 247.169693 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344606 PEPMASS=373.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 136.053 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_015:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344606 SCANS=23067 57.033501 613.0 59.0126 999.0 69.033798 236.0 71.013 282.0 72.991898 640.0 73.028503 441.0 75.0075 269.0 80.963898 349.0 83.013298 160.0 83.048698 363.0 85.028099 441.0 87.007202 891.0 87.044098 256.0 95.0485 391.0 97.028603 383.0 97.064697 323.0 99.044197 381.0 107.0494 182.0 109.027702 318.0 111.043602 430.0 113.023598 398.0 115.038399 226.0 121.064499 301.0 123.043198 301.0 123.079102 391.0 125.058998 502.0 127.0382 205.0 135.043106 224.0 135.080994 435.0 137.060898 435.0 137.094406 202.0 139.0392 265.0 139.075195 406.0 143.033401 208.0 149.058197 202.0 149.095505 268.0 151.0737 255.0 153.051605 222.0 153.090302 184.0 161.096497 393.0 163.076096 321.0 165.090302 392.0 167.072098 202.0 177.090195 237.0 179.105499 309.0 191.071503 180.0 193.084702 179.0 205.085205 230.0 209.083206 263.0 223.092697 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344607 PEPMASS=513.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kasugamycin (delta mass: 135.047 Da; putative annotation: N/A; putative formula: C11H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344607 SCANS=23068 59.012798 943.0 66.600403 215.0 69.0336 296.0 71.012604 360.0 72.991898 819.0 73.028397 841.0 75.007797 279.0 81.033401 313.0 83.012604 250.0 85.028503 597.0 87.007401 577.0 87.044197 351.0 91.776398 217.0 95.049202 342.0 97.028397 474.0 98.741096 215.0 99.007797 417.0 101.023598 293.0 109.027901 381.0 112.984901 276.0 113.022903 432.0 113.059502 320.0 113.676498 228.0 121.064796 402.0 123.044502 444.0 123.175003 213.0 125.023201 372.0 129.018005 293.0 135.044403 342.0 137.0233 241.0 137.060104 367.0 139.038803 308.0 147.079407 241.0 149.059494 439.0 152.047897 224.0 153.055298 361.0 155.034698 370.0 157.049606 317.0 160.841293 288.0 162.838699 348.0 163.076202 389.0 165.055206 426.0 181.050293 298.0 183.066498 216.0 190.915894 217.0 191.070297 273.0 207.067596 239.0 219.378403 999.0 219.406693 759.0 513.184875 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344608 PEPMASS=515.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 304.1326 Da; putative annotation: N/A; putative formula: C18H16N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344608 SCANS=23069 51.790001 156.0 57.033501 155.0 59.012798 418.0 62.5751 155.0 71.013 209.0 72.992104 338.0 73.028702 472.0 83.013 231.0 83.0494 193.0 85.0289 376.0 87.007896 273.0 87.044197 180.0 99.007896 182.0 99.044403 227.0 101.023499 310.0 113.0233 233.0 113.059898 204.0 115.039001 179.0 123.044502 200.0 126.904099 300.0 127.039597 187.0 162.838806 167.0 218.757095 562.0 218.784195 999.0 243.102493 220.0 303.1315 230.0 438.509796 177.0 488.453186 185.0 515.199097 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344609 PEPMASS=407.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 258.1984 Da; putative annotation: N/A; putative formula: C18H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:33_DHA_ester_V70_NMBHA_F2_phosphite:scan:2656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344609 SCANS=23070 55.4179 33.0 57.034401 58.0 59.013599 318.0 63.572102 32.0 67.2883 31.0 82.752502 28.0 82.901802 30.0 85.029297 66.0 87.044899 125.0 89.234901 34.0 99.044899 39.0 101.024101 76.0 103.100998 33.0 110.075699 28.0 113.024498 79.0 115.808403 28.0 125.0895 35.0 131.034805 999.0 161.783005 32.0 173.4758 100.0 307.191711 429.0 347.223297 64.0 390.130005 34.0 391.213409 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344610 PEPMASS=413.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 72.023 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_68:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344610 SCANS=23071 55.296398 63.0 57.0341 91.0 59.013302 278.0 71.013298 218.0 72.9925 262.0 73.029198 149.0 83.049896 85.0 85.028999 304.0 87.008102 180.0 89.023903 999.0 95.0131 92.0 96.959503 82.0 107.050003 76.0 111.044403 100.0 112.9851 107.0 113.023804 544.0 116.928299 58.0 122.566399 63.0 123.044998 98.0 125.060699 90.0 133.930099 76.0 135.079697 70.0 137.060394 87.0 149.060303 82.0 159.081894 99.0 163.026794 85.0 173.096405 76.0 175.076004 81.0 175.112503 179.0 189.093903 78.0 191.070694 68.0 201.093597 81.0 201.128799 64.0 219.052399 456.0 219.101807 85.0 225.7099 84.0 264.130188 79.0 295.450989 64.0 311.335907 67.0 350.389008 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344611 PEPMASS=306.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_9_T10_NEG:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344611 SCANS=23072 72.008499 42.0 72.009102 44.0 93.033897 40.0 93.034798 46.0 93.035599 39.0 107.047798 80.0 107.048798 153.0 107.049896 223.0 107.050903 202.0 107.052002 124.0 107.053001 52.0 119.046898 55.0 119.048203 127.0 119.0494 206.0 119.050598 223.0 119.051804 150.0 119.053101 75.0 142.120102 36.0 142.121704 77.0 142.123306 100.0 142.124893 75.0 163.036194 62.0 163.038193 125.0 163.0401 189.0 163.042099 179.0 163.044098 109.0 163.046097 43.0 180.058105 56.0 180.060394 222.0 180.062698 538.0 180.065002 881.0 180.067307 999.0 180.069595 698.0 180.071899 375.0 180.074203 111.0 262.173615 42.0 262.177612 78.0 262.181702 109.0 262.185699 95.0 262.189697 42.0 306.13681 68.0 306.141907 84.0 306.146912 64.0 306.152008 40.0 306.157104 54.0 306.162201 147.0 306.167297 253.0 306.172302 319.0 306.177399 237.0 306.182495 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344612 PEPMASS=991.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 822.6535 Da; putative annotation: N/A; putative formula: C41H82N12O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_04:scan:26720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344612 SCANS=23073 151.038101 905.0 945.708191 872.0 946.710083 999.0 948.651794 792.0 991.713074 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344613 PEPMASS=333.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 170.1308 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344613 SCANS=23074 50.9594 11.0 54.723598 15.0 55.018101 21.0 57.033699 35.0 58.0051 14.0 58.038399 15.0 59.0131 999.0 59.015598 13.0 69.081902 12.0 71.013199 309.0 72.9925 60.0 73.028801 55.0 75.008202 147.0 75.059799 15.0 83.013199 26.0 85.028999 242.0 86.000504 17.0 87.008003 24.0 89.024002 240.0 91.893097 17.0 95.013603 27.0 99.008499 23.0 101.024101 177.0 103.039902 234.0 113.0243 46.0 115.554298 15.0 115.636803 19.0 119.034897 93.0 129.738998 14.0 131.782303 14.0 133.915298 15.0 139.781204 15.0 145.049805 18.0 163.061401 54.0 169.123199 463.0 260.471588 17.0 333.191986 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344614 PEPMASS=441.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 246.1623 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096880_n:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344614 SCANS=23075 55.4356 74.0 57.033199 210.0 59.012402 597.0 60.544899 70.0 71.012398 200.0 72.991699 108.0 73.028 190.0 74.023201 116.0 83.048698 265.0 85.028 384.0 87.043701 320.0 96.9589 127.0 97.028 207.0 99.007202 104.0 99.043999 567.0 99.054497 83.0 101.023003 103.0 101.059196 101.0 109.064499 203.0 109.508301 86.0 111.0439 133.0 111.079903 93.0 113.023201 150.0 113.059502 197.0 115.038696 149.0 123.043999 108.0 123.079903 95.0 125.022598 101.0 125.0597 332.0 127.038902 170.0 127.075104 151.0 135.0439 107.0 135.080399 95.0 139.075394 214.0 143.045197 559.0 144.1716 83.0 171.101898 101.0 174.9552 430.0 177.0327 999.0 216.738403 99.0 237.770004 91.0 289.070709 149.0 441.159393 126.0 441.208099 313.0 441.2565 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344615 PEPMASS=1153.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 992.3407 Da; putative annotation: N/A; putative formula: C61H52O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344615 SCANS=23076 53.930901 55.0 59.014099 110.0 68.259697 59.0 71.014198 396.0 72.993401 223.0 83.014397 156.0 85.030098 249.0 87.008904 142.0 89.025101 143.0 95.014503 130.0 99.009003 110.0 99.045303 63.0 100.040802 137.0 101.025299 72.0 113.024803 999.0 114.028702 134.0 119.036499 68.0 142.051804 218.0 154.0513 152.0 159.1483 57.0 161.046097 390.0 179.057098 168.0 216.051498 279.0 325.16629 72.0 628.406311 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344616 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 244.1104 Da; putative annotation: N/A; putative formula: C8H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ124_neg_1:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344616 SCANS=23077 57.033501 336.0 59.012901 610.0 71.012901 215.0 71.0495 202.0 72.992104 425.0 73.028603 309.0 80.964401 172.0 83.0494 235.0 85.028 307.0 87.007698 375.0 87.044197 179.0 95.049202 170.0 96.959198 223.0 97.028603 160.0 97.065201 220.0 99.007797 146.0 99.044403 151.0 109.065102 190.0 111.044502 184.0 113.023499 227.0 116.927597 514.0 121.065201 185.0 123.044701 135.0 123.080902 191.0 125.0606 152.0 127.039497 137.0 135.080994 155.0 137.059906 183.0 137.096603 131.0 139.075699 145.0 151.076004 154.0 161.096497 187.0 165.091507 154.0 177.091599 170.0 219.057404 414.0 243.175003 133.0 245.154099 136.0 273.151703 146.0 287.166412 135.0 287.200806 137.0 331.191406 201.0 331.230011 143.0 375.180908 191.0 375.220795 175.0 393.193604 244.0 419.212799 187.0 437.168915 205.0 437.224091 262.0 463.201599 214.0 481.208588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344617 PEPMASS=424.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 230.2044 Da; putative annotation: N/A; putative formula: C17H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344617 SCANS=23078 50.550999 16.0 51.4403 16.0 59.012901 287.0 70.5308 20.0 71.0131 177.0 73.0289 47.0 75.523804 20.0 75.826599 19.0 82.077499 24.0 83.013397 30.0 85.028999 166.0 89.024101 93.0 93.612396 24.0 96.186798 20.0 97.028999 22.0 101.0243 46.0 140.071793 87.0 171.253296 21.0 194.102905 226.0 227.201508 576.0 240.233093 498.0 282.244812 27.0 326.269806 69.0 386.293213 31.0 404.301086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344618 PEPMASS=389.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 93.9854 Da; putative annotation: N/A; putative formula: H4N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_79:scan:26032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344618 SCANS=23079 119.049202 434.0 159.058594 384.0 159.102707 285.0 176.048996 340.0 182.126205 670.0 209.156693 423.0 209.161301 357.0 209.589005 60.0 249.078995 252.0 261.1362 252.0 261.1362 329.0 275.120605 302.0 295.139404 999.0 295.306 137.0 321.121704 373.0 331.706299 307.0 333.665497 148.0 389.150696 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344619 PEPMASS=408.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 67.8252 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344619 SCANS=23080 54.083 150.0 54.2019 167.0 59.012402 271.0 71.012199 658.0 72.119598 164.0 84.989403 316.0 89.022797 470.0 92.926399 595.0 94.923798 323.0 96.958504 496.0 97.028099 219.0 101.022903 666.0 102.955299 214.0 113.023399 492.0 126.987297 216.0 127.000198 758.0 136.239594 214.0 138.999893 815.0 141.015198 207.0 143.034302 265.0 153.003204 270.0 154.897003 258.0 157.010895 150.0 158.977295 648.0 161.044403 222.0 164.926193 294.0 165.017105 190.0 179.055099 361.0 180.998795 344.0 186.928101 199.0 199.008301 197.0 214.861694 314.0 221.065903 999.0 222.893494 326.0 234.857407 213.0 260.873505 878.0 267.07489 176.0 272.820404 334.0 272.959198 297.0 289.046112 679.0 334.808502 258.0 341.109894 264.0 384.222412 216.0 409.094604 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344620 PEPMASS=207.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 27.9939 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:6911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344620 SCANS=23081 56.994301 142.0 56.994701 240.0 56.995098 441.0 56.995499 363.0 56.995899 163.0 59.012402 134.0 59.012798 234.0 59.013302 422.0 59.013699 323.0 59.014099 156.0 59.983799 144.0 59.984299 242.0 59.984699 401.0 59.985199 230.0 59.9856 130.0 71.012299 408.0 71.012901 730.0 71.013397 999.0 71.014 828.0 71.014603 488.0 71.015099 172.0 73.028603 144.0 73.029198 172.0 73.0298 154.0 83.012604 140.0 83.013298 191.0 83.014099 188.0 83.014801 134.0 85.028397 148.0 85.029099 200.0 85.0298 191.0 85.030602 129.0 89.023003 134.0 89.023804 178.0 89.024597 177.0 89.025398 133.0 101.021896 201.0 101.022903 485.0 101.023804 799.0 101.024803 919.0 101.025803 636.0 101.026703 326.0 161.041702 260.0 161.043701 478.0 161.045593 652.0 161.047501 534.0 161.0495 310.0 188.936203 136.0 188.938705 184.0 188.941193 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344621 PEPMASS=255.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 104.0625 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H8:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344621 SCANS=23082 57.033798 649.0 59.0131 964.0 65.999702 111.0 68.745102 145.0 71.013298 332.0 71.0494 130.0 73.028999 258.0 80.643204 123.0 81.033997 173.0 83.049797 242.0 85.029198 714.0 87.008202 130.0 87.0448 594.0 88.968399 122.0 95.050003 365.0 97.029404 320.0 99.008904 146.0 99.0448 751.0 101.060501 327.0 109.065697 383.0 111.044701 227.0 121.065598 223.0 121.5755 140.0 125.060799 635.0 125.096802 351.0 139.076401 290.0 151.076508 999.0 151.113098 593.0 154.769302 142.0 167.107101 160.0 169.0867 216.0 169.123993 276.0 195.066895 220.0 195.138596 146.0 201.477295 164.0 213.151001 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344622 PEPMASS=541.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 348.1325 Da; putative annotation: N/A; putative formula: C10H20N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344622 SCANS=23083 59.0135 71.0 71.013702 23.0 72.988899 37.0 72.992996 816.0 73.029198 30.0 75.008698 30.0 85.029404 32.0 88.119904 16.0 89.0242 25.0 97.800102 17.0 101.0243 97.0 102.0196 23.0 103.0037 31.0 113.0243 250.0 113.717102 19.0 131.035095 255.0 131.044495 33.0 133.014496 15.0 143.701004 16.0 158.061203 19.0 163.024002 30.0 166.751495 18.0 175.024597 469.0 182.059204 16.0 183.092804 22.0 199.087906 18.0 217.097198 34.0 245.056107 22.0 245.093002 999.0 256.235992 40.0 267.114899 24.0 269.094086 47.0 285.124512 26.0 297.124786 34.0 297.977295 16.0 347.124115 19.0 365.135193 736.0 365.180786 26.0 375.1586 24.0 399.154602 21.0 407.1474 39.0 417.163605 19.0 437.155304 149.0 443.184204 22.0 461.161896 19.0 467.16629 32.0 479.167389 34.0 481.31369 23.0 497.18161 33.0 541.169312 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344623 PEPMASS=477.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 300.1365 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344623 SCANS=23084 57.0336 357.0 59.012901 788.0 71.012901 369.0 72.992104 812.0 73.028503 999.0 75.007797 361.0 83.0131 227.0 83.049301 325.0 85.028503 342.0 87.007698 596.0 93.033897 251.0 95.0494 251.0 97.028397 446.0 99.007599 290.0 99.044197 327.0 101.023201 195.0 107.049202 296.0 109.028603 237.0 110.023598 221.0 111.044197 239.0 113.0233 335.0 116.927803 250.0 121.0644 247.0 123.0439 322.0 125.023399 235.0 125.059601 206.0 127.0392 229.0 137.059998 387.0 139.039093 268.0 141.054596 200.0 151.038803 284.0 153.054306 211.0 175.076401 223.0 187.076599 230.0 189.092697 288.0 201.091599 216.0 219.338196 690.0 219.365097 620.0 227.108398 250.0 245.084702 195.0 245.115707 219.0 287.130707 218.0 299.129608 223.0 303.158386 264.0 315.160187 216.0 359.151489 304.0 375.14679 206.0 403.140503 463.0 435.160614 224.0 447.131989 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344624 PEPMASS=404.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Nitro-1H-indole-2-carboxylic acid (delta mass: 199.048 Da; putative annotation: N/A; putative formula: C8H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344624 SCANS=23085 73.027901 10.0 74.023201 12.0 78.984398 11.0 81.032997 14.0 82.028297 38.0 82.952499 81.0 84.0438 10.0 84.949501 57.0 88.986198 11.0 94.028 11.0 107.068199 11.0 108.0439 109.0 108.050697 14.0 112.039001 28.0 114.054703 27.0 115.020599 12.0 118.064903 11.0 124.038696 11.0 127.049896 16.0 128.034195 50.0 130.085907 17.0 131.036194 136.0 134.059799 31.0 135.063293 23.0 136.039001 87.0 136.075699 23.0 156.065796 11.0 161.034393 907.0 162.054901 24.0 163.058395 17.0 180.065598 25.0 181.069504 13.0 198.039902 16.0 205.024704 999.0 275.102203 11.0 360.124786 60.0 404.118408 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344625 PEPMASS=343.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 182.0204 Da; putative annotation: N/A; putative formula: C2H7N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344625 SCANS=23086 66.303596 139.0 66.691704 161.0 71.013298 282.0 79.3853 139.0 85.028702 156.0 101.023903 311.0 113.023598 817.0 125.023399 411.0 145.014008 170.0 148.743301 165.0 155.536697 127.0 161.045197 338.0 169.013199 999.0 173.044998 309.0 173.531906 339.0 173.551697 514.0 191.054993 358.0 275.076813 322.0 311.227509 148.0 343.064911 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344626 PEPMASS=740.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 564.9752 Da; putative annotation: N/A; putative formula: C30H15NOS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344626 SCANS=23087 71.012398 569.0 72.991699 299.0 75.007401 570.0 78.957397 90.0 85.028099 999.0 87.007401 283.0 89.023003 151.0 92.994202 128.0 95.012497 170.0 99.0075 231.0 103.002502 105.0 108.989197 88.0 112.9842 116.0 113.023102 958.0 129.017899 101.0 133.013306 98.0 134.036301 139.0 154.994507 155.0 160.015503 143.0 161.0233 125.0 175.024506 224.0 175.039505 185.0 193.0504 90.0 254.906799 133.0 266.985291 103.0 274.881409 143.0 295.984314 108.0 314.873596 210.0 314.982086 99.0 326.985809 109.0 349.092102 119.0 364.977814 89.0 370.869507 112.0 392.851105 179.0 412.824707 212.0 414.83139 164.0 434.806305 380.0 435.805603 103.0 436.804901 105.0 452.818512 95.0 508.816803 91.0 512.783386 252.0 513.784424 108.0 521.201294 205.0 527.2854 209.0 534.766418 120.0 539.250488 349.0 541.264771 106.0 548.24939 118.0 572.754395 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344627 PEPMASS=417.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 90.0286 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0064_MX746106_negBA_21-021:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344627 SCANS=23088 109.037903 42.0 110.067703 58.0 128.025208 34.0 131.043503 121.0 154.058502 231.0 167.087799 104.0 201.100098 57.0 211.073898 234.0 211.087601 44.0 253.106506 80.0 255.104797 258.0 257.106598 48.0 257.11441 81.0 283.099213 434.0 327.123108 999.0 417.148285 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344628 PEPMASS=815.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 312.2294 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_RA10_01_8260:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344628 SCANS=23089 111.018997 78.0 119.048698 66.0 125.025398 434.0 128.038498 111.0 143.048096 76.0 145.0383 208.0 151.038605 64.0 152.062103 84.0 157.034698 85.0 161.047501 223.0 167.087799 93.0 171.104599 511.0 181.122192 275.0 183.074402 97.0 183.133698 88.0 199.094604 69.0 205.009796 103.0 205.059906 116.0 215.101395 89.0 237.705902 99.0 241.062302 82.0 249.059601 67.0 253.153107 102.0 255.157196 71.0 258.070404 72.0 261.184296 84.0 281.165497 81.0 291.18689 122.0 305.155396 315.0 313.2341 121.0 317.213898 68.0 327.216705 70.0 329.179504 83.0 329.233887 664.0 365.119385 73.0 371.239288 407.0 401.254913 236.0 431.272308 526.0 491.286407 999.0 508.2724 83.0 521.297485 78.0 533.302979 113.0 534.302612 101.0 575.305603 169.0 653.3396 451.0 695.360596 656.0 737.36438 104.0 755.386292 116.0 815.368103 249.0 815.469788 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344629 PEPMASS=883.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 542.3118 Da; putative annotation: N/A; putative formula: C30H38N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8376:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344629 SCANS=23090 89.024101 136.0 95.019897 50.0 101.0252 92.0 113.024803 144.0 119.040298 79.0 125.026199 412.0 143.035995 61.0 153.803894 44.0 154.982498 27.0 159.032303 168.0 161.044601 573.0 169.028595 17.0 171.032898 62.0 175.073303 108.0 179.059097 261.0 187.070206 69.0 221.069794 181.0 233.066299 49.0 245.065903 146.0 247.082794 53.0 305.085693 59.0 323.096985 231.0 369.180786 18.0 435.146515 22.0 465.956512 35.0 469.282898 53.0 481.126007 68.0 495.279907 35.0 513.29303 99.0 621.30658 37.0 642.296387 52.0 643.324585 38.0 657.326782 80.0 675.342285 423.0 675.422729 30.0 676.334717 39.0 817.504883 54.0 819.381775 83.0 820.387695 49.0 837.390625 999.0 837.48468 28.0 838.394226 288.0 883.363098 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344630 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 166.0483 Da; putative annotation: N/A; putative formula: C5H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344630 SCANS=23091 55.020302 132.0 59.014099 205.0 67.0382 146.0 71.014198 374.0 85.029503 123.0 89.0242 293.0 93.044296 129.0 101.025497 223.0 108.057899 46.0 113.034897 189.0 119.033997 218.0 149.041199 271.0 150.069901 218.0 193.073105 864.0 205.071396 286.0 219.076096 197.0 299.115387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344631 PEPMASS=670.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 329.4811 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344631 SCANS=23092 51.102501 112.0 59.012402 778.0 61.9869 135.0 63.301498 110.0 64.378403 113.0 66.161797 567.0 66.163597 635.0 70.826599 116.0 72.739304 109.0 72.991798 112.0 80.510399 109.0 84.989098 114.0 89.022903 478.0 91.020599 741.0 92.019997 102.0 92.9263 109.0 94.923698 117.0 97.718597 145.0 101.023003 487.0 115.038696 106.0 124.955902 131.0 150.055893 99.0 152.995193 426.0 165.039307 231.0 179.054596 128.0 188.056 103.0 208.8983 105.0 222.763199 103.0 255.233902 232.0 274.465698 102.0 281.248108 797.0 282.252686 131.0 283.265198 657.0 284.267212 234.0 309.307098 111.0 325.18399 208.0 341.109314 999.0 342.111389 593.0 344.600708 121.0 386.291809 426.0 468.084412 102.0 468.281403 111.0 531.624512 113.0 538.444519 146.0 546.770386 107.0 608.995911 123.0 614.116821 111.0 668.133972 118.0 670.375671 150.0 670.457886 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344632 PEPMASS=643.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.8411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344632 SCANS=23093 52.687 28.0 59.012402 240.0 61.9869 103.0 71.012398 59.0 78.917397 59.0 78.957603 92.0 84.989098 145.0 89.023102 197.0 97.719597 65.0 101.023003 130.0 113.022797 34.0 115.038101 29.0 119.033501 39.0 131.0336 27.0 152.9944 241.0 179.054596 40.0 181.086395 125.0 213.289307 34.0 241.217194 33.0 255.231903 140.0 279.233002 180.0 281.247986 257.0 283.263397 211.0 284.267303 100.0 301.2164 35.0 303.233002 258.0 304.236389 29.0 305.21521 51.0 305.248108 33.0 306.219086 33.0 306.252106 26.0 309.206512 26.0 311.17041 32.0 311.222504 26.0 327.218109 103.0 339.201294 999.0 340.201813 57.0 341.108612 347.0 345.229614 40.0 386.291809 27.0 387.2948 36.0 463.304504 26.0 480.311707 29.0 480.441589 27.0 481.441986 103.0 561.410095 47.0 583.550293 29.0 607.459412 41.0 630.857117 28.0 643.495789 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344633 PEPMASS=351.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 202.0653 Da; putative annotation: N/A; putative formula: C11H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344633 SCANS=23094 71.012398 288.0 71.012901 523.0 71.013496 727.0 71.014099 612.0 71.014603 364.0 85.009102 342.0 85.009804 530.0 85.010597 522.0 85.011299 336.0 85.027702 190.0 85.028397 385.0 85.029099 583.0 85.0299 551.0 85.030602 347.0 99.024696 335.0 99.025597 470.0 99.026497 398.0 99.027496 242.0 101.024696 214.0 115.017998 302.0 115.019096 640.0 115.020302 999.0 115.0215 993.0 115.022598 639.0 115.023804 307.0 129.033096 253.0 129.0345 529.0 129.035904 809.0 129.037292 769.0 129.038696 486.0 129.039993 223.0 141.0354 193.0 141.037003 219.0 189.054703 218.0 189.057098 306.0 189.059601 262.0 201.055298 276.0 201.057999 314.0 201.060699 222.0 261.077087 274.0 261.081085 245.0 291.07959 379.0 291.08429 700.0 291.088989 975.0 291.093811 816.0 291.098389 488.0 351.101013 284.0 351.107208 460.0 351.113495 512.0 351.11969 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344634 PEPMASS=385.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 212.0203 Da; putative annotation: N/A; putative formula: C6H16P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344634 SCANS=23095 70.029503 40.0 84.045197 11.0 87.056 19.0 96.008797 118.0 111.056099 40.0 113.0354 53.0 114.019402 149.0 129.066696 15.0 131.045898 90.0 155.045898 837.0 155.052597 16.0 155.055801 13.0 173.056396 999.0 173.064301 19.0 173.0681 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344635 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 146.0366 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344635 SCANS=23096 59.013901 762.0 65.1968 19.0 69.3498 19.0 71.010902 29.0 71.013901 271.0 73.029503 58.0 83.014099 29.0 85.029503 96.0 89.024498 94.0 91.459702 96.0 91.465698 35.0 93.0345 42.0 94.737099 24.0 101.024597 85.0 113.024597 68.0 117.034698 861.0 118.042397 37.0 119.050301 772.0 121.050697 36.0 125.0243 31.0 131.050598 28.0 132.058105 62.0 133.065903 166.0 145.029602 999.0 148.449097 27.0 161.061096 203.0 163.040207 440.0 177.056305 65.0 187.040298 41.0 198.091995 27.0 205.050598 327.0 235.062302 94.0 237.887497 31.0 248.866196 31.0 265.072388 321.0 267.329712 27.0 283.105011 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344636 PEPMASS=355.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0794 Da; putative annotation: N/A; putative formula: C12H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S26_neg_2:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344636 SCANS=23097 57.033699 193.0 59.012901 765.0 63.2066 189.0 65.535698 191.0 72.992203 408.0 73.028397 431.0 79.956596 310.0 82.068802 192.0 85.028702 572.0 87.008003 674.0 87.044098 221.0 97.028702 369.0 99.044197 322.0 101.023697 433.0 107.050102 213.0 109.064903 170.0 111.044601 427.0 113.023003 308.0 118.651604 181.0 123.044502 517.0 125.059998 347.0 127.039597 318.0 133.516098 179.0 135.044907 225.0 137.059998 317.0 139.038895 189.0 141.055298 237.0 144.679703 192.0 147.080505 252.0 151.039001 177.0 151.076294 402.0 153.055405 323.0 163.075806 401.0 167.070297 247.0 175.077103 206.0 177.090897 222.0 189.054504 268.0 191.070602 217.0 205.086807 317.0 207.065308 184.0 231.103699 307.0 231.137894 221.0 247.127701 189.0 249.113907 279.0 260.091888 367.0 275.117401 373.0 309.09671 378.0 337.130798 216.0 355.104614 682.0 355.147003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344637 PEPMASS=437.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 258.0866 Da; putative annotation: N/A; putative formula: C11H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344637 SCANS=23098 50.194599 22.0 51.679401 27.0 56.920399 26.0 57.034401 107.0 59.013699 473.0 64.955399 26.0 66.592499 30.0 66.780098 23.0 69.034698 29.0 69.087402 28.0 71.013802 176.0 72.993202 119.0 73.029503 44.0 83.014397 42.0 84.785202 27.0 85.0299 399.0 89.024696 132.0 98.227203 26.0 119.451599 27.0 131.035904 106.0 142.032196 28.0 161.046295 152.0 166.579803 27.0 179.056702 999.0 180.060593 52.0 369.314911 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344638 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_064:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344638 SCANS=23099 57.0336 784.0 59.012798 999.0 69.033798 234.0 71.012901 307.0 71.049797 249.0 72.992203 608.0 73.028198 357.0 81.033798 218.0 83.049004 417.0 85.028397 483.0 87.0075 479.0 87.044098 197.0 95.049004 255.0 97.028297 326.0 97.064796 286.0 99.0439 276.0 101.023102 232.0 107.049004 197.0 109.064301 364.0 111.044197 332.0 111.080299 194.0 112.039803 219.0 113.0233 248.0 121.064598 525.0 123.043503 368.0 123.080498 248.0 125.059502 262.0 133.063797 319.0 135.080704 443.0 137.059601 363.0 137.095901 338.0 138.054199 188.0 139.037903 235.0 147.080093 515.0 147.117294 285.0 149.059799 301.0 149.0952 500.0 151.075394 458.0 161.096603 254.0 163.075699 404.0 163.110397 309.0 165.090393 382.0 173.095596 573.0 177.090607 222.0 191.070496 300.0 191.106598 795.0 209.118103 307.0 235.097702 427.0 253.106003 345.0 341.107086 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344639 PEPMASS=485.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 144.046 Da; putative annotation: N/A; putative formula: C5H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:5937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344639 SCANS=23100 59.011902 500.0 61.016201 214.0 72.9935 214.0 74.0298 214.0 85.025803 214.0 89.025497 500.0 96.959999 262.0 99.007698 214.0 101.020401 214.0 107.0299 214.0 111.004799 262.0 113.023201 500.0 115.025101 214.0 116.050797 214.0 119.034103 262.0 125.008904 262.0 127.074203 214.0 141.018799 262.0 143.005005 262.0 146.046097 214.0 161.042404 761.0 163.047897 262.0 166.417297 214.0 168.994293 262.0 175.019394 214.0 179.056503 999.0 181.064896 214.0 183.012299 214.0 185.044601 262.0 197.033905 262.0 243.042297 262.0 260.890503 214.0 305.068115 262.0 322.881409 214.0 333.071808 214.0 343.006592 262.0 344.867615 214.0 348.987701 214.0 362.90451 214.0 368.634888 214.0 380.189087 214.0 380.88269 214.0 381.082886 214.0 386.948914 214.0 395.244995 214.0 402.821899 214.0 440.941315 214.0 446.982086 214.0 448.850006 214.0 484.9776 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344640 PEPMASS=257.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 28.0146 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344640 SCANS=23101 57.033001 45.0 59.012199 95.0 71.012199 54.0 72.991501 45.0 73.027901 98.0 75.007301 47.0 81.032799 41.0 83.048698 65.0 85.027901 36.0 87.007103 40.0 87.043404 111.0 95.012199 42.0 96.958504 40.0 97.027901 50.0 99.043701 145.0 101.0233 45.0 109.027901 48.0 113.022903 69.0 115.038399 103.0 117.017899 363.0 123.054802 35.0 125.023102 41.0 127.037697 64.0 131.033493 349.0 135.043793 74.0 139.002594 43.0 139.038605 91.0 143.0336 209.0 143.070099 173.0 145.048706 38.0 153.016098 71.0 156.998703 58.0 167.018799 57.0 171.013901 77.0 171.065399 51.0 183.065308 40.0 185.029297 144.0 188.979996 41.0 189.076004 304.0 195.012894 45.0 199.007797 41.0 199.043198 41.0 201.0616 190.0 209.0448 87.0 213.024902 186.0 213.042099 36.0 227.039597 52.0 229.056305 999.0 257.049194 478.0 257.104492 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344641 PEPMASS=365.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Chlorobenzyl)-5-oxo-pyrrolidine-3-carboxylic acid (delta mass: 113.0256 Da; putative annotation: N/A; putative formula: C2H4N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344641 SCANS=23102 55.934502 78.0 56.307899 81.0 83.906403 96.0 84.893501 90.0 96.962502 137.0 101.340599 121.0 116.867996 124.0 138.846695 65.0 140.372696 124.0 141.774399 90.0 145.700806 124.0 162.447006 74.0 175.246201 81.0 191.035904 65.0 205.176895 105.0 212.4328 84.0 214.967606 78.0 220.091003 124.0 223.146393 174.0 224.046005 341.0 226.446396 78.0 237.182693 65.0 240.590805 115.0 242.017593 158.0 244.722504 121.0 251.038406 776.0 252.042206 723.0 262.052795 78.0 264.961914 87.0 265.034088 422.0 267.763702 109.0 278.044403 158.0 279.059814 140.0 284.065613 87.0 291.073395 65.0 296.487 102.0 301.187592 84.0 306.045593 236.0 319.268707 124.0 321.072815 999.0 322.033905 199.0 322.102692 512.0 323.0961 248.0 347.029205 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344642 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 10.9797 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G6:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344642 SCANS=23103 57.455898 358.0 59.013199 577.0 67.609802 365.0 68.720596 420.0 71.013397 924.0 77.817902 374.0 80.821198 381.0 89.024101 999.0 101.024498 593.0 111.582497 384.0 211.0802 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344643 PEPMASS=1151.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 810.2557 Da; putative annotation: N/A; putative formula: C30H50O25) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_39:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344643 SCANS=23104 281.074097 763.0 341.104492 350.0 341.113312 681.0 341.603607 228.0 443.143707 281.0 485.145508 615.0 503.153412 549.0 503.160492 421.0 503.160492 474.0 521.768799 458.0 605.183716 429.0 607.734802 313.0 665.210327 342.0 665.210327 429.0 665.210327 546.0 665.214417 482.0 665.214417 530.0 665.214417 665.0 666.21051 329.0 671.218811 201.0 707.215881 466.0 707.220093 390.0 707.220093 798.0 707.224304 631.0 767.248413 358.0 827.257019 180.0 827.261597 485.0 827.27533 257.0 827.27533 313.0 827.279785 787.0 827.563171 466.0 828.258118 193.0 828.258118 474.0 828.258118 583.0 828.262573 782.0 828.267212 220.0 828.2901 313.0 869.270386 321.0 869.270386 485.0 911.278503 607.0 929.304504 405.0 930.283081 257.0 989.3078 662.0 989.31781 228.0 989.31781 260.0 989.31781 670.0 990.32251 490.0 990.32251 999.0 1031.306396 549.0 1151.352173 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344644 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 202.1569 Da; putative annotation: N/A; putative formula: C11H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344644 SCANS=23105 57.033199 144.0 59.012501 105.0 63.3475 123.0 69.819099 110.0 71.012398 471.0 72.991798 234.0 75.007301 999.0 85.028099 990.0 87.007401 127.0 88.597801 114.0 93.966698 113.0 104.444603 127.0 113.023003 409.0 127.959702 130.0 144.942001 123.0 152.970001 135.0 156.390793 144.0 187.675705 150.0 201.148697 984.0 201.494507 133.0 243.160507 189.0 272.9646 142.0 282.435211 143.0 377.181702 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344645 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 250.1211 Da; putative annotation: N/A; putative formula: C7H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_2:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344645 SCANS=23106 57.0336 373.0 59.012699 626.0 71.012802 753.0 72.992203 290.0 73.028801 600.0 74.579498 308.0 75.007896 373.0 78.918198 500.0 79.956398 303.0 80.915901 678.0 80.964401 648.0 85.028397 958.0 87.007797 796.0 89.023499 432.0 95.049202 306.0 96.959099 385.0 97.028603 408.0 99.044403 550.0 100.879799 298.0 101.023399 672.0 102.218399 232.0 111.044197 250.0 113.023598 437.0 113.060501 412.0 115.039101 361.0 123.044601 557.0 125.059998 426.0 127.039398 403.0 133.050995 341.0 134.046204 390.0 137.059998 389.0 141.054993 383.0 147.080704 274.0 149.060699 351.0 167.070694 265.0 197.796295 293.0 221.1185 323.0 221.449493 831.0 222.771805 281.0 236.473099 279.0 266.338593 291.0 326.306 258.0 355.177094 336.0 365.10379 369.0 378.64151 241.0 388.40741 291.0 401.132904 999.0 401.184296 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344646 PEPMASS=578.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 417.4069 Da; putative annotation: N/A; putative formula: C27H51N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:23620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344646 SCANS=23107 55.024502 55.0 57.0378 37.0 59.022701 210.0 71.014999 293.0 73.030701 202.0 74.0364 85.0 83.013496 90.0 85.030197 366.0 89.022903 176.0 95.017403 121.0 101.024803 486.0 101.037399 112.0 102.030296 175.0 110.973999 52.0 113.027603 264.0 114.028801 80.0 159.024307 31.0 159.034103 94.0 161.048798 283.0 267.237915 203.0 277.212891 124.0 278.223907 124.0 279.240204 373.0 280.235992 166.0 281.249908 999.0 282.252014 834.0 294.896698 43.0 295.227905 256.0 296.235107 619.0 297.237091 300.0 315.251495 88.0 400.848785 99.0 436.829102 156.0 447.252014 157.0 486.410004 438.0 578.39978 746.0 578.439575 239.0 578.458496 239.0 578.496582 358.0 578.558594 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344647 PEPMASS=549.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 340.0574 Da; putative annotation: N/A; putative formula: C12H13N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344647 SCANS=23108 59.012299 43.0 61.9869 30.0 71.012497 58.0 85.028198 22.0 89.023003 80.0 101.023003 42.0 109.028198 32.0 113.022797 23.0 133.028107 74.0 135.0439 39.0 161.022705 25.0 165.054703 24.0 175.039093 31.0 191.034897 29.0 193.049896 26.0 203.0345 32.0 245.044998 26.0 297.03949 37.0 298.048096 112.0 299.056213 47.0 311.054993 78.0 312.063507 163.0 313.071014 114.0 323.0578 29.0 325.071899 25.0 327.050598 126.0 339.050507 294.0 341.066711 147.0 344.052704 43.0 351.051086 24.0 353.066315 91.0 357.062286 42.0 369.06131 927.0 370.064789 34.0 371.075714 21.0 381.060913 136.0 383.076813 29.0 393.05899 22.0 395.078613 26.0 399.071808 999.0 400.076691 27.0 411.071503 92.0 423.072113 57.0 429.082611 190.0 441.082214 195.0 453.081085 38.0 459.092896 268.0 471.093903 54.0 489.104309 79.0 549.125671 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344648 PEPMASS=240.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 91.0355 Da; putative annotation: N/A; putative formula: CH5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D140_NEG:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344648 SCANS=23109 52.6861 127.0 56.662201 112.0 59.362499 126.0 61.698898 119.0 62.741798 138.0 63.130299 128.0 71.013397 999.0 72.016701 629.0 73.039902 114.0 75.208504 126.0 85.028801 206.0 89.024002 995.0 90.0271 588.0 93.806503 148.0 101.023697 545.0 102.0271 366.0 113.023598 347.0 114.0271 483.0 120.037399 189.0 131.033997 140.0 132.651596 134.0 173.472595 337.0 184.382401 140.0 197.365601 116.0 238.910797 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344649 PEPMASS=605.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 424.0329 Da; putative annotation: N/A; putative formula: C15H12N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RZM_BESC-866-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run495:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344649 SCANS=23110 112.985703 726.0 112.990303 24.0 112.992599 19.0 123.045197 23.0 137.097198 175.0 180.973099 484.0 181.087097 999.0 181.096405 19.0 181.101395 19.0 191.032593 15.0 202.078796 146.0 202.095901 38.0 202.100693 22.0 259.020111 17.0 421.072998 41.0 423.129608 13.0 447.052002 20.0 559.100586 22.0 605.22467 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344650 PEPMASS=319.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 94.042 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344650 SCANS=23111 59.012699 734.0 61.972698 261.0 71.012901 523.0 72.992203 609.0 73.028503 528.0 75.0075 467.0 83.049301 239.0 85.028198 447.0 87.007896 481.0 88.506798 237.0 97.028198 339.0 99.044098 314.0 100.663696 249.0 102.528198 231.0 111.044403 359.0 143.035095 284.0 153.845795 257.0 225.625702 426.0 225.646805 258.0 231.111694 315.0 233.958603 227.0 260.112091 273.0 275.104889 514.0 319.099091 999.0 319.137787 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344651 PEPMASS=452.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 111.0314 Da; putative annotation: DL-Pyroglutamic acid; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:7160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344651 SCANS=23112 58.0056 17.0 59.013599 68.0 66.788101 10.0 69.0345 24.0 70.029503 25.0 71.013702 63.0 71.847603 10.0 82.029602 23.0 84.045303 65.0 85.029503 19.0 89.0242 14.0 89.272003 11.0 96.045097 22.0 97.029198 19.0 98.025101 11.0 101.023903 43.0 112.0401 22.0 113.024101 13.0 125.024399 18.0 126.055603 36.0 128.035004 999.0 128.0439 12.0 128.046402 14.0 154.172195 11.0 163.964294 11.0 164.034897 17.0 168.066498 51.0 170.045502 62.0 182.044403 19.0 192.065598 32.0 198.041199 14.0 200.056107 592.0 200.077896 15.0 207.636597 11.0 212.056305 74.0 214.489304 21.0 214.513107 34.0 224.055496 17.0 230.066299 40.0 236.055893 23.0 254.066803 93.0 272.078003 79.0 304.863708 13.0 304.898987 19.0 335.170685 11.0 362.109009 383.0 369.064789 11.0 375.600586 12.0 434.131714 50.0 452.138 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344652 PEPMASS=413.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344652 SCANS=23113 59.012798 362.0 60.1581 75.0 70.243698 66.0 71.012802 270.0 72.991997 95.0 73.028603 163.0 73.412498 71.0 75.007698 106.0 85.028603 391.0 87.007698 391.0 89.023499 126.0 91.188599 62.0 96.959 999.0 97.028198 190.0 98.955002 79.0 99.008003 134.0 101.023201 222.0 103.0028 307.0 109.028198 80.0 110.974602 234.0 111.007698 230.0 113.023201 194.0 126.903603 92.0 129.018295 192.0 143.033493 124.0 193.034805 80.0 220.507904 206.0 220.533707 189.0 234.186096 65.0 413.131287 678.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344653 PEPMASS=537.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 62.036 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344653 SCANS=23114 52.676601 183.0 53.9688 173.0 55.045399 208.0 57.323399 151.0 59.012901 912.0 63.696301 198.0 64.4235 181.0 65.821098 206.0 65.972 176.0 71.0131 408.0 72.503098 190.0 73.468697 184.0 76.333199 202.0 77.3797 199.0 81.3078 206.0 84.849297 217.0 89.024002 526.0 89.255898 196.0 91.9123 727.0 91.915398 362.0 97.521698 212.0 98.7686 215.0 101.024002 271.0 112.985603 240.0 113.024399 380.0 118.063004 194.0 119.034897 271.0 124.7705 218.0 125.0243 409.0 133.029297 414.0 141.4711 249.0 150.032196 291.0 150.230804 186.0 153.294296 190.0 169.013901 999.0 170.684799 203.0 185.830505 200.0 202.143005 201.0 243.066406 402.0 246.651505 262.0 260.464813 229.0 310.119598 229.0 325.144501 354.0 366.203613 203.0 376.136292 215.0 398.803711 209.0 475.197906 638.0 476.200104 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344654 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 250.1205 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:8375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344654 SCANS=23115 50.4426 142.0 51.2024 133.0 59.013 999.0 61.987701 174.0 71.013298 245.0 73.0289 206.0 89.024101 209.0 91.9133 201.0 101.024002 919.0 113.0243 234.0 119.034897 353.0 122.194099 166.0 129.392105 141.0 136.206299 162.0 155.034805 171.0 164.705795 151.0 169.013794 192.0 189.108597 158.0 204.687302 178.0 223.133499 824.0 224.138397 206.0 257.973297 176.0 261.374115 173.0 267.123688 285.0 398.187592 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344655 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 171.0536 Da; putative annotation: N/A; putative formula: C7H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344655 SCANS=23116 56.935799 103.0 59.012798 999.0 71.012802 253.0 74.0028 106.0 77.495598 108.0 87.0075 211.0 89.023499 527.0 89.796898 121.0 93.032898 101.0 101.022598 190.0 110.1008 124.0 113.023102 130.0 124.039001 151.0 128.0345 592.0 140.034393 279.0 142.049896 267.0 154.0616 169.0 170.045807 126.0 180.065399 127.0 181.068207 133.0 187.108505 214.0 188.055801 473.0 188.093506 140.0 188.111496 180.0 260.092712 764.0 260.133392 177.0 350.1073 251.0 350.184509 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344656 PEPMASS=413.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uncarine c (delta mass: 46.0004 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344656 SCANS=23117 59.012299 42.0 61.986801 40.0 71.012398 40.0 73.028099 11.0 85.028198 14.0 89.023003 15.0 101.022903 58.0 113.023201 28.0 131.033798 27.0 136.039001 14.0 161.044495 35.0 235.118301 121.0 337.202515 10.0 367.160797 999.0 368.165009 82.0 413.173004 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344657 PEPMASS=280.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 170.0419 Da; putative annotation: N/A; putative formula: C8H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344657 SCANS=23118 34.968201 326.0 41.996498 326.0 55.015499 93.0 59.011299 109.0 61.9855 109.0 65.037399 93.0 74.021004 93.0 81.0103 93.0 82.028 217.0 86.995201 93.0 89.514198 93.0 94.977699 93.0 96.964401 109.0 97.994003 93.0 98.954903 93.0 100.993797 93.0 108.044701 93.0 110.024399 543.0 111.012802 999.0 111.338799 93.0 112.023499 109.0 112.980499 93.0 114.045097 93.0 117.052902 93.0 117.959396 93.0 122.020401 217.0 127.000801 109.0 128.014801 109.0 138.015594 109.0 141.031906 109.0 148.053604 109.0 153.026505 109.0 165.039001 109.0 168.018707 109.0 200.017197 109.0 201.066101 109.0 206.060898 109.0 217.111404 109.0 218.069199 109.0 218.997894 93.0 221.529999 93.0 222.097305 93.0 234.062805 217.0 235.065903 217.0 235.462494 93.0 236.086197 543.0 237.058899 93.0 244.062393 109.0 252.037201 93.0 279.999603 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344658 PEPMASS=373.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 163.1071 Da; putative annotation: N/A; putative formula: C4H13N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:3498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344658 SCANS=23119 149.042999 20.0 153.001602 13.0 163.112793 22.0 177.037903 43.0 177.092102 10.0 193.069397 16.0 194.077103 13.0 195.048492 87.0 209.063995 13.0 210.072006 999.0 373.184204 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344659 PEPMASS=401.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 192.1147 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:8840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344659 SCANS=23120 56.669399 96.0 59.0131 729.0 71.013199 155.0 72.1549 84.0 73.0289 391.0 83.013397 132.0 92.875099 106.0 94.706596 97.0 100.044098 105.0 101.0242 275.0 106.038902 106.0 112.985603 308.0 120.0849 118.0 124.2295 100.0 134.6315 93.0 173.480499 95.0 174.955994 98.0 195.1008 113.0 209.118103 999.0 210.122101 113.0 220.702499 102.0 220.976807 139.0 221.919693 102.0 231.635895 99.0 231.918503 95.0 233.117905 160.0 237.084503 90.0 243.691101 108.0 255.212097 101.0 260.974792 122.0 287.52829 103.0 316.032715 101.0 380.252289 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344660 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 390.1677 Da; putative annotation: N/A; putative formula: C21H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344660 SCANS=23121 83.012604 55.0 85.028297 999.0 86.031502 84.0 87.007401 40.0 89.023201 203.0 99.007599 48.0 99.0439 58.0 101.023201 288.0 111.007599 242.0 113.023201 161.0 116.927399 100.0 119.033798 78.0 123.043999 59.0 125.023201 75.0 127.039001 106.0 129.018204 235.0 131.033905 98.0 134.036102 36.0 143.034103 37.0 147.028793 115.0 149.044601 75.0 152.010406 35.0 153.054398 35.0 159.029099 45.0 161.044693 159.0 165.054703 48.0 166.026093 50.0 167.034103 268.0 168.038406 43.0 171.101807 92.0 175.038895 43.0 181.049896 256.0 182.053101 61.0 191.019104 202.0 193.050003 110.0 194.053802 67.0 197.045197 125.0 209.029694 117.0 229.144501 41.0 249.061096 55.0 253.092804 67.0 284.033295 41.0 285.04071 42.0 289.165009 91.0 343.212585 350.0 344.216003 126.0 374.936615 50.0 402.132202 51.0 417.155609 53.0 421.207886 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344661 PEPMASS=304.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 111.0686 Da; putative annotation: N/A; putative formula: C6H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep3:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344661 SCANS=23122 59.013401 367.0 71.013298 591.0 72.9925 999.0 79.956596 185.0 80.2873 140.0 80.964699 258.0 85.028702 628.0 87.008003 171.0 89.023697 315.0 97.028503 144.0 99.924896 186.0 101.940399 226.0 108.044601 188.0 112.039597 374.0 124.039902 159.0 126.055298 304.0 133.013397 195.0 136.0392 182.0 138.055298 165.0 145.930206 146.0 152.034607 159.0 166.050293 186.0 168.065598 792.0 169.037598 204.0 169.8479 169.0 170.845505 191.0 176.034607 298.0 180.065704 417.0 184.060593 392.0 193.037003 221.0 194.044403 180.0 208.060593 347.0 211.046906 222.0 216.101395 184.0 217.097107 164.0 225.062698 166.0 226.070694 352.0 232.830002 170.0 240.086197 405.0 258.096588 276.0 260.088898 155.0 260.102386 255.0 260.126587 203.0 261.122894 204.0 304.047607 182.0 304.065186 279.0 304.083099 326.0 304.101593 168.0 304.128815 427.0 304.15329 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344662 PEPMASS=363.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 186.1414 Da; putative annotation: N/A; putative formula: C14H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_104:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344662 SCANS=23123 50.0835 142.0 57.034199 880.0 59.013401 999.0 69.033897 147.0 71.013702 164.0 71.050102 371.0 72.992897 189.0 73.029198 519.0 79.957703 164.0 83.050003 330.0 85.029503 391.0 85.064903 159.0 87.008102 650.0 87.044296 204.0 97.029701 309.0 97.065399 206.0 98.162003 153.0 99.044197 251.0 109.064796 315.0 113.0597 187.0 114.949303 191.0 121.065102 218.0 123.082298 188.0 125.096901 201.0 135.081802 243.0 137.096603 234.0 149.096497 222.0 151.073807 182.0 163.112305 186.0 173.131897 165.0 175.113297 177.0 189.127808 213.0 203.143204 232.0 213.165604 286.0 215.145096 255.0 231.133804 230.0 231.177704 633.0 243.138702 171.0 257.148499 199.0 275.165588 517.0 301.185303 291.0 319.180511 247.0 363.171814 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344663 PEPMASS=795.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 602.2742 Da; putative annotation: N/A; putative formula: C33H38N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344663 SCANS=23124 57.033901 69.0 57.034302 60.0 71.012299 164.0 71.012802 296.0 71.013397 411.0 71.014 347.0 71.014503 208.0 71.015099 78.0 72.991402 85.0 72.991898 169.0 72.9925 257.0 72.993103 247.0 72.993698 156.0 72.994301 71.0 85.027603 168.0 85.028397 333.0 85.029099 502.0 85.0298 479.0 85.030602 302.0 85.031303 139.0 87.009003 62.0 95.012802 91.0 95.013702 124.0 95.014603 102.0 95.015503 60.0 99.008797 68.0 113.020401 89.0 113.021599 312.0 113.022697 644.0 113.023804 999.0 113.025002 998.0 113.0261 644.0 113.027199 311.0 113.028397 89.0 133.013596 71.0 133.014999 68.0 175.019394 108.0 175.021606 219.0 175.023804 335.0 175.026001 324.0 175.028198 206.0 175.030396 96.0 175.111694 61.0 175.113907 60.0 193.030701 135.0 193.033203 226.0 193.035706 266.0 193.0383 190.0 193.040802 104.0 397.150909 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344664 PEPMASS=206.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 29.0408 Da; putative annotation: N/A; putative formula: H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344664 SCANS=23125 122.037598 13.0 123.040604 21.0 124.016296 14.0 125.019402 10.0 137.024002 14.0 138.028 13.0 147.045807 43.0 148.048599 126.0 149.056503 23.0 154.0271 26.0 155.030701 49.0 162.064102 50.0 175.0401 67.0 176.044601 368.0 177.051193 999.0 178.095093 44.0 206.090302 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344665 PEPMASS=307.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 114.0796 Da; putative annotation: N/A; putative formula: C5H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_40.190:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344665 SCANS=23126 58.030899 122.0 59.014599 407.0 66.032997 57.0 70.029701 238.0 71.014 412.0 79.956497 60.0 81.028801 91.0 81.961502 50.0 82.029602 879.0 83.030098 50.0 84.045898 444.0 85.029503 77.0 86.063301 190.0 87.0093 248.0 88.041199 110.0 89.0242 258.0 96.961197 115.0 98.060303 72.0 100.040802 102.0 101.026497 97.0 112.040199 323.0 113.025299 89.0 113.072601 320.0 114.062103 80.0 118.047501 88.0 125.037201 71.0 125.070297 141.0 126.055298 230.0 126.9049 84.0 127.051697 119.0 128.034698 467.0 130.050705 144.0 141.042404 52.0 143.082397 263.0 144.085602 73.0 145.061493 257.0 145.095993 169.0 151.055099 129.0 157.098099 84.0 162.072205 59.0 162.890594 81.0 169.062897 92.0 170.044907 262.0 174.042496 61.0 180.0867 548.0 186.994598 91.0 187.071793 999.0 187.109406 699.0 227.029099 148.0 227.958298 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344666 PEPMASS=563.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 414.1888 Da; putative annotation: N/A; putative formula: C20H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344666 SCANS=23127 52.471001 216.0 58.451302 231.0 59.012901 304.0 60.1763 222.0 63.399601 284.0 67.284698 227.0 71.012802 540.0 73.028198 224.0 74.677399 252.0 89.0233 999.0 101.023399 378.0 126.653099 229.0 145.081299 269.0 149.044403 656.0 152.083298 248.0 153.091095 414.0 180.356003 221.0 205.122894 269.0 215.614502 271.0 215.626404 605.0 237.439194 256.0 257.204315 225.0 269.977386 276.0 303.508911 477.0 317.319885 260.0 401.026489 228.0 406.408905 261.0 517.227112 971.0 550.07251 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344667 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 44.1508 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_QC_Pool_L_080_NEG_17Mar17_Lola-WCSH7906:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344667 SCANS=23128 87.466904 71.0 113.046097 164.0 115.161003 24.0 129.014603 479.0 138.984299 165.0 149.241898 146.0 155.2668 106.0 167.252899 150.0 173.226593 240.0 177.362198 56.0 181.337494 33.0 193.179504 137.0 195.150299 138.0 197.266205 56.0 211.088394 999.0 219.110504 24.0 237.214706 631.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344668 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_1:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344668 SCANS=23129 59.013401 89.0 74.028999 501.0 102.055099 235.0 109.044899 122.0 115.088997 999.0 128.038193 593.0 159.077606 734.0 226.115295 700.0 288.122406 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344669 PEPMASS=469.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 258.0889 Da; putative annotation: N/A; putative formula: C15H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344669 SCANS=23130 57.995098 13.0 59.012402 251.0 71.012398 256.0 71.852997 16.0 72.640701 12.0 83.012604 21.0 85.028198 51.0 87.029701 13.0 89.023003 355.0 91.077698 13.0 101.023003 189.0 112.079102 15.0 113.023102 152.0 119.033501 123.0 143.0345 22.0 161.0448 28.0 172.302505 16.0 189.018707 48.0 225.055603 26.0 227.034607 48.0 241.051102 40.0 242.058105 215.0 257.081787 999.0 267.580902 18.0 275.093506 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344670 PEPMASS=483.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 126.1054 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_A15M_NEG_MS2_rep2:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344670 SCANS=23131 53.689602 73.0 57.034199 43.0 59.013699 172.0 61.9883 328.0 71.013802 91.0 72.993202 176.0 73.029602 244.0 80.965302 78.0 85.029503 98.0 87.009003 182.0 96.960098 76.0 97.029503 74.0 99.008698 69.0 99.045197 86.0 101.024597 101.0 109.066101 68.0 111.045303 82.0 113.0242 82.0 113.061401 63.0 115.040001 78.0 125.024498 100.0 125.060898 86.0 125.097397 675.0 135.081802 77.0 139.077393 59.0 151.076599 74.0 177.092499 69.0 187.098099 169.0 201.094498 45.0 201.113602 999.0 205.087402 44.0 243.140503 79.0 245.119598 64.0 253.091995 158.0 287.129791 89.0 301.145386 106.0 319.155792 117.0 354.980591 324.0 363.145386 114.0 363.184113 91.0 395.171112 109.0 405.177612 633.0 407.130402 66.0 407.171509 110.0 439.148804 143.0 439.209808 133.0 451.162201 84.0 465.135803 54.0 483.147705 603.0 483.193207 663.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344671 PEPMASS=887.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.3758 Da; putative annotation: N/A; putative formula: C38H55N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8303:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344671 SCANS=23132 71.012703 67.0 73.036102 28.0 85.032799 70.0 95.0177 35.0 97.0289 26.0 98.029999 21.0 99.006798 67.0 101.0243 263.0 102.026497 35.0 111.040398 41.0 113.023598 139.0 119.030701 40.0 131.036697 77.0 143.036194 97.0 159.036499 28.0 161.044998 418.0 162.048996 47.0 167.0336 32.0 173.051193 73.0 179.053802 201.0 191.751999 21.0 221.072495 38.0 235.901901 29.0 245.065506 37.0 263.081512 120.0 305.09079 20.0 323.091003 193.0 329.172211 35.0 374.220001 19.0 419.673096 16.0 431.230011 20.0 435.152405 23.0 451.151611 22.0 466.047394 18.0 516.278015 19.0 517.325012 189.0 518.317383 43.0 549.296875 17.0 647.347473 21.0 677.364685 23.0 679.370117 195.0 680.365784 30.0 839.416626 49.0 840.358704 26.0 840.423584 31.0 841.422485 999.0 842.432373 294.0 843.427673 16.0 846.186584 20.0 887.437012 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344672 PEPMASS=345.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 175.0699 Da; putative annotation: N/A; putative formula: C6H14N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344672 SCANS=23133 65.003197 27.0 96.021698 36.0 97.029602 19.0 119.050301 58.0 121.029701 12.0 124.016602 378.0 137.024796 11.0 139.0401 22.0 149.995895 21.0 152.011597 466.0 165.019302 73.0 166.027405 12.0 167.035202 11.0 173.503601 11.0 180.043594 12.0 181.065994 14.0 188.048004 82.0 193.050797 25.0 202.078796 216.0 202.095901 51.0 202.100601 34.0 203.071396 39.0 225.055893 39.0 227.071899 15.0 253.050705 320.0 268.074097 39.0 283.097687 28.0 285.067413 10.0 286.085388 19.0 301.108185 999.0 313.072906 14.0 327.087585 47.0 345.074188 10.0 345.098114 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344673 PEPMASS=408.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 101.0356 Da; putative annotation: N/A; putative formula: CH3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:3474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344673 SCANS=23134 34.967602 285.0 60.016102 285.0 61.992901 285.0 62.312 285.0 80.013298 285.0 85.009201 285.0 89.0205 285.0 101.019203 285.0 142.047394 285.0 145.029205 333.0 154.054199 285.0 160.991104 285.0 166.978302 285.0 180.9897 285.0 187.040497 666.0 209.068695 285.0 217.056396 999.0 245.001099 285.0 247.059906 285.0 255.094193 285.0 266.041809 285.0 271.064697 285.0 307.092194 666.0 311.20639 285.0 317.968903 285.0 318.094208 285.0 326.031097 285.0 341.223999 285.0 343.981415 285.0 408.142914 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344674 PEPMASS=401.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040"" (delta mass: 83.3905 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:23425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344674 SCANS=23135 149.0065 32.0 165.003204 99.0 191.019699 81.0 235.120605 30.0 302.082489 73.0 303.093414 240.0 304.105713 23.0 318.117493 999.0 319.118011 170.0 319.134186 23.0 320.119598 58.0 331.154388 35.0 331.1745 53.0 331.185699 93.0 354.170502 37.0 369.157013 80.0 369.178192 12.0 370.156799 37.0 371.248199 25.0 373.257111 25.0 395.123108 51.0 395.144012 38.0 395.172913 135.0 396.150787 250.0 397.152313 58.0 397.178314 96.0 397.206787 90.0 398.185791 39.0 398.19989 26.0 399.164795 263.0 399.208405 39.0 400.109406 117.0 401.215515 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344675 PEPMASS=1249.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1088.5407 Da; putative annotation: N/A; putative formula: C53H84O23) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344675 SCANS=23136 87.007698 49.0 89.023399 305.0 95.012802 122.0 97.028397 53.0 99.008003 25.0 101.023399 519.0 103.218498 15.0 113.023399 777.0 113.032501 29.0 115.039299 16.0 119.033997 45.0 124.015701 167.0 125.023804 120.0 131.033997 85.0 142.026093 30.0 143.033997 93.0 149.044495 57.0 161.0448 999.0 161.060501 36.0 168.609406 17.0 179.055206 40.0 203.056793 26.0 218.819199 89.0 219.634506 15.0 258.280914 17.0 287.077301 33.0 303.147614 20.0 323.098389 54.0 343.025696 18.0 360.091003 15.0 639.386475 46.0 651.388428 43.0 782.165588 23.0 837.467529 90.0 849.455078 26.0 981.507324 38.0 999.520386 346.0 1041.53894 22.0 1109.725708 17.0 1143.556641 41.0 1161.554199 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344676 PEPMASS=873.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 694.2186 Da; putative annotation: N/A; putative formula: C48H38O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096911_n:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344676 SCANS=23137 52.219601 109.0 55.919399 106.0 59.012402 237.0 71.012497 241.0 72.424896 126.0 73.326401 129.0 83.253502 118.0 87.007202 146.0 89.022797 250.0 90.703102 123.0 92.1632 119.0 96.958504 999.0 100.405403 135.0 101.022903 294.0 103.330803 123.0 113.023003 256.0 143.033905 171.0 144.601395 135.0 179.055099 352.0 216.909393 148.0 352.557098 148.0 383.119202 177.0 611.640503 148.0 696.163025 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344677 PEPMASS=821.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 646.3 Da; putative annotation: N/A; putative formula: C45H43O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:8478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344677 SCANS=23138 72.991402 113.0 75.007599 89.0 85.027802 400.0 92.108101 94.0 113.023201 999.0 116.982101 102.0 174.955307 81.0 175.023895 390.0 193.034897 185.0 203.415298 81.0 209.030106 253.0 271.192108 95.0 426.531891 86.0 544.809082 89.0 676.484375 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344678 PEPMASS=322.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 14.0163 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344678 SCANS=23139 54.931702 20.0 55.0186 122.0 58.029701 246.0 59.013699 261.0 68.236504 22.0 69.0345 50.0 71.013901 149.0 78.959099 654.0 80.965202 44.0 81.034698 35.0 81.219398 20.0 83.013901 169.0 84.045601 38.0 85.029701 87.0 87.008797 969.0 89.024597 82.0 94.029999 40.0 96.045601 35.0 96.969704 163.0 97.029404 51.0 98.061096 94.0 100.040398 226.0 101.024399 258.0 108.045601 50.0 109.0298 84.0 110.035797 33.0 112.040703 131.0 113.024696 32.0 119.034599 26.0 122.061096 21.0 124.007599 40.0 124.040703 26.0 126.056297 114.0 128.035797 100.0 129.787003 21.0 138.056595 88.0 142.0513 120.0 150.056793 20.0 152.003204 22.0 153.923203 21.0 154.050903 37.0 168.067307 34.0 185.7285 22.0 210.122696 24.0 211.002106 133.0 279.525513 21.0 290.089294 298.0 304.062805 22.0 322.053711 27.0 322.115509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344679 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 11.9993 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344679 SCANS=23140 53.775398 138.0 54.331001 195.0 54.956902 161.0 55.017799 204.0 59.012699 999.0 61.987099 819.0 64.788597 144.0 71.012703 709.0 72.991898 568.0 73.028397 176.0 73.4795 158.0 79.046501 165.0 81.973396 161.0 83.012604 219.0 87.007599 223.0 99.0075 580.0 99.504097 160.0 104.366402 173.0 111.0075 229.0 111.285896 163.0 111.859703 168.0 112.986801 390.0 115.002403 912.0 127.002403 193.0 129.018097 257.0 132.498795 158.0 142.997192 221.0 158.930893 199.0 158.949799 212.0 161.669907 168.0 175.023895 215.0 185.2435 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344680 PEPMASS=870.668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 691.6121 Da; putative annotation: N/A; putative formula: C43H81NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344680 SCANS=23141 62.4972 22.0 71.012497 143.0 81.930801 27.0 82.067398 30.0 88.435303 39.0 89.023003 591.0 91.631798 41.0 92.2826 29.0 92.354897 31.0 101.023003 304.0 109.673103 28.0 113.022598 131.0 119.033501 285.0 121.513397 30.0 131.033707 57.0 132.967499 32.0 161.043503 68.0 179.054993 228.0 221.631393 29.0 557.888123 34.0 644.59552 250.0 824.661926 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344681 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_052:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344681 SCANS=23142 57.034401 804.0 59.013699 999.0 71.013901 366.0 71.050301 352.0 72.992897 776.0 73.029701 779.0 83.050301 594.0 87.0084 725.0 95.049797 471.0 97.0299 445.0 97.066101 459.0 99.044502 273.0 107.049599 334.0 109.065201 303.0 113.024696 524.0 114.058998 280.0 123.0812 429.0 125.060699 625.0 135.084 304.0 139.076797 346.0 151.076401 370.0 151.113403 518.0 153.0569 277.0 177.091599 500.0 195.103394 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344682 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 130.0424 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_105:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344682 SCANS=23143 57.033199 446.0 59.012501 999.0 71.012398 444.0 72.991997 818.0 73.0289 477.0 80.963799 431.0 83.048798 387.0 85.028099 481.0 87.006699 550.0 93.120697 414.0 96.959297 377.0 107.050003 409.0 111.044098 595.0 112.0392 488.0 113.022202 367.0 121.063599 398.0 147.041901 488.0 147.079803 436.0 161.095795 468.0 173.095093 748.0 231.094604 381.0 261.120087 417.0 279.131012 367.0 323.112793 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344683 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 296.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344683 SCANS=23144 57.0331 68.0 59.012501 999.0 61.987 329.0 65.997101 58.0 68.994301 74.0 71.012398 372.0 72.991501 187.0 75.007401 275.0 85.028 479.0 87.007401 174.0 87.043701 116.0 89.023003 302.0 92.994598 52.0 95.012497 115.0 99.007401 144.0 101.023102 55.0 103.002403 62.0 108.988998 69.0 113.023102 560.0 117.017899 72.0 119.033699 213.0 131.034195 63.0 133.012894 71.0 133.032501 144.0 133.049393 742.0 141.016006 260.0 142.049896 59.0 153.014801 49.0 154.994705 64.0 175.0242 63.0 176.927597 160.0 194.938797 260.0 202.048096 116.0 215.1026 50.0 217.005005 52.0 228.988098 50.0 240.9888 78.0 244.976807 67.0 252.990005 92.0 254.906403 167.0 258.933197 60.0 266.985199 55.0 276.890808 62.0 276.943909 86.0 276.989197 60.0 278.986389 70.0 290.987213 88.0 294.899414 90.0 302.986511 60.0 352.981689 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344684 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 163.0362 Da; putative annotation: N/A; putative formula: C3HN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344684 SCANS=23145 89.027298 393.0 119.035797 454.0 135.033905 387.0 160.037903 105.0 162.021103 741.0 178.057205 111.0 179.053497 223.0 222.041199 744.0 264.056396 676.0 341.107086 999.0 347.187714 465.0 383.107605 489.0 383.144714 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344685 PEPMASS=635.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 442.1918 Da; putative annotation: N/A; putative formula: C16H34N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344685 SCANS=23146 59.012501 42.0 71.012398 53.0 72.9916 64.0 85.027802 27.0 87.006897 17.0 89.022797 21.0 91.7994 32.0 96.958603 116.0 98.954399 14.0 99.007301 15.0 99.924103 16.0 101.022903 29.0 109.027802 17.0 113.022797 35.0 117.033203 76.0 121.028 11.0 123.0438 11.0 125.904099 10.0 133.028198 28.0 134.035995 901.0 135.044006 244.0 136.047394 18.0 137.023193 27.0 137.059906 10.0 139.0383 11.0 147.018707 11.0 149.059494 122.0 151.038498 13.0 160.015701 81.0 161.023193 130.0 161.044296 23.0 163.002304 16.0 163.038498 12.0 164.082901 146.0 165.090897 47.0 175.039001 167.0 177.018295 20.0 178.026001 81.0 179.034195 91.0 179.070496 15.0 193.049606 999.0 194.053406 31.0 197.044403 42.0 246.933197 11.0 259.94339 13.0 269.081909 11.0 295.059509 16.0 352.101715 11.0 455.278992 20.0 473.291412 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344686 PEPMASS=353.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 25.9527 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_107:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344686 SCANS=23147 177.110001 26.0 196.924194 15.0 203.092697 28.0 205.263794 11.0 206.993393 11.0 209.003799 18.0 221.126099 59.0 229.113693 18.0 233.167892 20.0 235.098907 19.0 247.1259 104.0 249.218994 13.0 251.051697 15.0 259.092804 15.0 260.909912 10.0 263.152893 15.0 265.113098 257.0 273.153992 26.0 277.051697 32.0 279.019714 20.0 291.134186 192.0 293.209198 15.0 295.177185 18.0 307.229401 27.0 308.110992 22.0 309.15509 999.0 311.215607 13.0 317.135895 21.0 321.246399 78.0 325.005615 15.0 335.127899 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344687 PEPMASS=235.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 71.0027 Da; putative annotation: N/A; putative formula: CH2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:15_Lab_33_A45M_Neg_MS2_2_28_07_2021:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344687 SCANS=23148 55.018398 333.0 59.012901 233.0 59.015202 233.0 72.9935 233.0 73.030098 233.0 75.010597 233.0 79.958298 333.0 80.965103 433.0 80.967003 433.0 81.034897 233.0 83.012604 233.0 85.029099 233.0 85.030098 233.0 92.0485 566.0 92.0504 566.0 92.052399 433.0 96.961304 100.0 97.028702 233.0 97.044701 100.0 97.065903 100.0 98.0 100.0 101.941101 233.0 112.042503 100.0 119.027298 233.0 119.033997 233.0 119.038399 100.0 120.044701 333.0 120.045898 333.0 129.018707 233.0 131.032806 333.0 131.037506 666.0 131.039795 566.0 134.063705 233.0 144.045807 999.0 144.050705 233.0 146.063797 233.0 146.066193 233.0 147.024796 333.0 148.034897 233.0 148.039902 899.0 148.042404 766.0 148.044907 566.0 149.003693 233.0 163.020096 333.0 173.069504 233.0 173.072205 233.0 173.074905 233.0 192.995407 333.0 235.082199 433.0 235.085297 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344688 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G2_1-:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344688 SCANS=23149 94.317497 48.0 97.271797 53.0 134.061493 236.0 135.376205 58.0 160.039505 196.0 178.050003 999.0 204.029297 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344689 PEPMASS=101.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-012:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344689 SCANS=23150 55.0187 263.0 55.037201 19.0 56.013199 25.0 56.022099 23.0 56.995602 10.0 57.034401 29.0 58.029701 43.0 59.013699 425.0 71.013802 355.0 71.032303 122.0 72.017197 20.0 72.993103 28.0 73.029503 37.0 73.040802 20.0 73.047997 66.0 74.024803 11.0 80.995796 23.0 83.013901 103.0 100.003998 52.0 100.0224 54.0 100.028999 17.0 100.031601 144.0 100.946098 37.0 100.960899 72.0 101.024399 180.0 101.026703 18.0 101.034698 62.0 101.060799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344690 PEPMASS=320.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 126.9884 Da; putative annotation: N/A; putative formula: C8HNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:4373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344690 SCANS=23151 44.998001 333.0 55.0233 285.0 57.031399 666.0 58.406601 285.0 59.009602 666.0 61.989201 285.0 69.032303 285.0 71.008003 666.0 73.030701 333.0 83.009804 285.0 84.020599 666.0 85.029701 666.0 96.972504 285.0 99.002197 285.0 101.021797 285.0 112.684402 285.0 113.024803 999.0 114.976997 285.0 126.996696 285.0 131.0336 285.0 160.036697 285.0 175.018005 666.0 178.027893 285.0 216.074203 285.0 220.065002 285.0 319.007904 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344691 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 21.8382 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_027:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344691 SCANS=23152 87.008797 46.0 144.966904 117.0 146.046204 43.0 146.963104 52.0 161.044296 167.0 166.0177 59.0 168.009705 130.0 176.901199 47.0 177.037796 62.0 179.055298 498.0 190.015793 45.0 197.005997 569.0 204.003693 87.0 206.966202 50.0 207.048599 112.0 211.998596 99.0 212.955399 88.0 217.117798 141.0 221.065796 363.0 228.938904 42.0 229.032593 69.0 254.963593 56.0 256.042511 78.0 260.869507 55.0 260.883392 94.0 262.038208 50.0 265.003815 45.0 265.084595 50.0 267.070007 45.0 269.959412 60.0 275.077698 73.0 281.086304 161.0 290.088715 72.0 296.93219 43.0 307.003113 70.0 312.917908 41.0 323.099487 87.0 327.116394 51.0 341.107513 999.0 342.110687 122.0 343.994598 82.0 370.880798 50.0 373.037689 210.0 383.118286 677.0 384.122009 94.0 425.129395 173.0 426.135406 43.0 446.9888 48.0 503.160797 410.0 504.164612 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344692 PEPMASS=1027.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 866.2345 Da; putative annotation: N/A; putative formula: C49H34N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:5943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344692 SCANS=23153 71.012299 388.0 71.012901 684.0 71.013397 927.0 71.014 762.0 71.014603 449.0 71.015099 158.0 83.013298 219.0 83.014 217.0 85.028397 271.0 85.029198 393.0 85.0299 351.0 85.030701 212.0 87.008202 175.0 87.009003 191.0 97.028397 193.0 97.029404 245.0 97.030296 182.0 99.007004 161.0 99.008003 273.0 99.008904 322.0 99.009804 229.0 101.0224 228.0 101.023399 389.0 101.024399 468.0 101.025299 340.0 101.026299 189.0 113.021599 175.0 113.022697 365.0 113.023804 559.0 113.025002 532.0 113.0261 332.0 125.022797 165.0 125.024101 233.0 125.025497 197.0 161.043701 215.0 161.045593 272.0 161.047501 205.0 383.107605 255.0 383.114685 420.0 383.121796 458.0 383.128998 305.0 421.057404 416.0 421.065613 740.0 421.073792 999.0 421.082001 803.0 421.09021 472.0 421.098389 165.0 583.11731 245.0 583.130615 274.0 583.143982 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344693 PEPMASS=497.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 128.0634 Da; putative annotation: N/A; putative formula: C10H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ164_neg_1:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344693 SCANS=23154 57.0336 422.0 59.013 720.0 61.494598 234.0 71.012901 285.0 72.992203 655.0 73.028801 365.0 74.917297 184.0 75.007896 253.0 80.964699 230.0 83.0495 331.0 85.028702 396.0 87.007698 390.0 96.959 943.0 99.043999 276.0 107.049103 247.0 108.584396 217.0 111.007797 248.0 113.023399 331.0 116.885498 187.0 116.928001 298.0 121.065697 336.0 123.044296 272.0 137.023605 192.0 137.060303 302.0 163.076904 240.0 225.356201 674.0 329.139313 234.0 351.05899 224.0 435.130188 371.0 453.141998 327.0 479.125305 398.0 497.129211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344694 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 80.0262 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344694 SCANS=23155 57.033699 112.0 59.012901 453.0 69.033501 76.0 71.012802 276.0 72.992104 277.0 73.028503 448.0 75.007797 306.0 81.033501 127.0 83.048798 180.0 85.028603 264.0 87.007599 186.0 87.0438 148.0 93.033302 88.0 95.048897 93.0 97.028297 258.0 97.064796 141.0 99.007599 90.0 99.043999 181.0 99.9245 147.0 101.023201 137.0 109.028397 91.0 109.0653 112.0 111.044098 166.0 113.023102 100.0 113.059601 203.0 115.038803 187.0 115.919601 275.0 116.927803 120.0 123.0438 122.0 125.0597 167.0 127.039101 240.0 137.096405 87.0 139.0755 110.0 141.054504 127.0 143.070007 90.0 144.958694 72.0 145.049301 98.0 151.075302 126.0 155.070206 81.0 170.938202 82.0 199.095993 98.0 201.074997 84.0 220.521896 231.0 220.548203 122.0 222.842102 168.0 224.838699 101.0 243.085907 158.0 261.062592 97.0 261.096985 999.0 261.131714 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344695 PEPMASS=321.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 156.0058 Da; putative annotation: N/A; putative formula: C6H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344695 SCANS=23156 55.018101 39.0 57.033699 287.0 59.013 239.0 60.992298 10.0 67.018204 54.0 68.997398 35.0 71.0131 474.0 72.992401 70.0 73.028801 90.0 75.008102 52.0 75.044502 12.0 83.013199 144.0 85.0289 185.0 87.008202 63.0 89.023804 24.0 99.0084 539.0 101.024101 49.0 111.008598 298.0 112.9879 999.0 115.003502 77.0 127.003403 15.0 129.019196 606.0 142.998398 160.0 145.014099 89.0 147.0298 803.0 173.009003 385.0 175.024506 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344696 PEPMASS=438.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 245.0473 Da; putative annotation: N/A; putative formula: C8H11N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_48NEG:scan:3100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344696 SCANS=23157 71.014198 37.0 72.9935 87.0 73.0299 24.0 75.009201 16.0 85.029999 77.0 89.024902 42.0 93.035103 10.0 95.014397 25.0 101.025299 63.0 103.004402 51.0 113.0252 236.0 117.817902 11.0 131.035904 75.0 133.015305 31.0 142.026901 19.0 157.015503 17.0 163.026093 24.0 175.026093 38.0 193.036896 999.0 218.999695 10.0 318.060486 603.0 361.802307 11.0 438.085999 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344697 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 18.9945 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B10:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344697 SCANS=23158 52.564899 229.0 52.7131 216.0 54.482601 211.0 72.3078 258.0 102.894096 328.0 108.049301 301.0 120.214203 290.0 166.998093 395.0 178.056503 310.0 182.022598 999.0 197.045197 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344698 PEPMASS=701.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 522.321 Da; putative annotation: N/A; putative formula: C23H42N10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344698 SCANS=23159 50.433701 121.0 55.941799 139.0 59.012901 999.0 59.773499 116.0 61.3097 121.0 64.161201 122.0 65.035797 122.0 71.013 161.0 72.8974 134.0 73.028603 159.0 76.018501 138.0 83.9319 129.0 85.028603 202.0 92.607201 128.0 101.023499 182.0 105.738098 150.0 113.023697 215.0 121.7276 173.0 124.0158 268.0 125.023804 248.0 161.044998 255.0 219.087402 227.0 219.629898 241.0 274.879211 142.0 305.250305 176.0 309.677704 148.0 401.718597 157.0 449.290314 186.0 467.30069 299.0 613.359985 269.0 655.374512 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344699 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 75.0207 Da; putative annotation: N/A; putative formula: C4HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run246:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344699 SCANS=23160 59.013699 465.0 62.716801 13.0 69.034599 25.0 71.013802 195.0 73.029404 461.0 83.013901 16.0 83.451698 14.0 85.029503 85.0 87.008797 36.0 89.024399 235.0 94.395798 14.0 95.013901 22.0 97.029503 22.0 99.008797 81.0 101.024399 106.0 102.077698 16.0 113.024498 73.0 115.003601 23.0 117.019402 999.0 119.035103 135.0 125.024399 17.0 129.004303 67.0 131.035095 29.0 131.222397 16.0 133.050797 40.0 135.045197 69.0 135.066299 109.0 143.035294 56.0 149.045593 25.0 153.019394 52.0 156.999603 18.0 161.009598 16.0 161.045593 94.0 173.499893 34.0 179.056198 138.0 182.978806 35.0 202.078796 558.0 202.095901 135.0 202.100494 84.0 250.966293 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344700 PEPMASS=404.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLASPARAGINE (delta mass: 231.0385 Da; putative annotation: N/A; putative formula: C11H10N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344700 SCANS=23161 58.0289 129.0 58.029099 276.0 58.029301 438.0 58.029499 472.0 58.029701 316.0 58.0299 158.0 70.028999 141.0 70.029297 254.0 70.029602 353.0 70.0298 300.0 70.030098 179.0 71.013 76.0 71.013298 146.0 71.013496 218.0 71.013802 205.0 71.014099 127.0 87.055702 158.0 87.056099 256.0 87.056503 289.0 87.0569 200.0 87.057297 105.0 88.040001 99.0 88.040398 137.0 88.040802 114.0 96.007698 143.0 96.008202 429.0 96.008598 749.0 96.009102 999.0 96.009499 803.0 96.010002 475.0 96.010399 165.0 113.034698 76.0 113.035301 118.0 113.035896 120.0 113.036499 77.0 114.018898 86.0 114.019501 119.0 114.019997 100.0 115.002602 84.0 115.003197 135.0 115.003799 146.0 115.004402 98.0 155.044601 135.0 155.045502 228.0 155.046494 284.0 155.047394 212.0 155.048294 121.0 168.029999 83.0 173.056595 114.0 173.057602 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344701 PEPMASS=335.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 179.1398 Da; putative annotation: N/A; putative formula: C10H17N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344701 SCANS=23162 57.033001 73.0 59.009602 35.0 59.012199 492.0 60.015499 78.0 68.921097 39.0 71.012497 169.0 72.015602 23.0 83.048798 175.0 84.052101 35.0 97.064499 144.0 98.0672 30.0 106.419998 19.0 109.064301 26.0 111.042999 22.0 114.134903 18.0 115.037697 24.0 129.054504 649.0 130.048904 20.0 130.057297 300.0 131.520004 18.0 141.054794 19.0 143.068695 18.0 149.130493 21.0 155.070007 999.0 156.060104 28.0 156.072906 679.0 164.152298 34.0 204.182495 41.0 256.213898 24.0 274.2276 177.0 300.204895 34.0 305.245514 18.0 318.213989 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344702 PEPMASS=263.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 104.0469 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344702 SCANS=23163 57.0331 114.0 59.012501 59.0 85.028 182.0 97.028099 82.0 107.048897 109.0 109.028099 32.0 109.0644 26.0 115.038803 74.0 121.064598 50.0 123.0438 53.0 125.059502 82.0 127.038902 76.0 133.064499 27.0 135.043594 69.0 137.023193 26.0 137.059601 140.0 147.0802 42.0 149.059494 69.0 159.044006 377.0 160.052002 132.0 161.059906 69.0 162.031006 51.0 163.038696 56.0 163.075302 27.0 165.054703 78.0 165.091095 318.0 173.096497 26.0 175.075699 68.0 177.054901 203.0 177.090698 28.0 188.047394 43.0 189.055099 29.0 191.070496 57.0 193.086502 99.0 199.076202 58.0 201.091293 42.0 202.063202 48.0 203.070694 138.0 205.049896 212.0 206.057205 50.0 217.086395 499.0 219.065903 117.0 219.102203 26.0 221.080597 43.0 227.070999 26.0 230.057297 36.0 235.097305 545.0 242.985794 42.0 245.081604 240.0 263.092194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344703 PEPMASS=653.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 328.1772 Da; putative annotation: N/A; putative formula: C13H25N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200127_SSA_BF_neg_1:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344703 SCANS=23164 50.732399 205.0 51.1772 249.0 51.313999 237.0 51.361599 251.0 59.334702 241.0 61.272202 213.0 61.580101 239.0 64.346703 222.0 65.1119 236.0 67.237297 269.0 72.601997 236.0 74.609703 269.0 78.284698 258.0 91.048203 282.0 116.389503 255.0 116.439903 254.0 133.532593 279.0 156.647293 252.0 158.963394 278.0 183.002304 603.0 183.787399 280.0 196.877396 262.0 204.021896 247.0 234.548203 243.0 239.576202 250.0 280.538696 278.0 325.183411 999.0 386.529205 258.0 424.888702 302.0 434.891205 256.0 525.580994 303.0 653.337891 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344704 PEPMASS=218.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 61.0302 Da; putative annotation: N/A; putative formula: C5H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_2:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344704 SCANS=23165 131.054306 419.0 157.064896 298.0 165.724304 209.0 175.074203 999.0 175.076294 419.0 175.0784 340.0 175.0784 340.0 176.078506 319.0 177.087799 424.0 177.094193 403.0 177.096298 356.0 177.096298 455.0 177.206299 183.0 177.540604 57.0 178.815399 121.0 179.393799 267.0 189.090195 455.0 190.101105 476.0 201.091599 350.0 203.065796 555.0 203.074905 366.0 203.074905 644.0 204.074707 580.0 204.456299 68.0 204.872299 173.0 217.080597 550.0 217.087601 209.0 217.087601 314.0 217.087601 319.0 218.097794 481.0 218.097794 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344705 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-Ethyltryptamine (delta mass: 4.3759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S094:scan:17350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344705 SCANS=23166 125.100899 299.0 185.1129 182.0 186.110001 183.0 187.131104 999.0 191.114899 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344706 PEPMASS=660.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 185.2353 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F11:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344706 SCANS=23167 51.627701 220.0 57.1189 183.0 59.013302 705.0 60.330502 194.0 62.319099 208.0 71.013298 508.0 72.679802 243.0 86.833504 229.0 89.024101 999.0 101.024101 356.0 111.361801 252.0 168.869705 339.0 202.2435 254.0 314.678497 322.0 660.434875 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344707 PEPMASS=507.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 338.2408 Da; putative annotation: N/A; putative formula: C19H36N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_28:scan:8439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344707 SCANS=23168 151.0401 721.0 215.103607 494.0 283.267792 332.0 391.242798 366.0 403.515198 359.0 404.006897 259.0 417.264587 471.0 419.249908 362.0 421.249786 235.0 447.233398 189.0 447.236694 366.0 448.95871 451.0 461.244904 274.0 461.275696 814.0 461.279114 482.0 461.282501 374.0 461.282501 644.0 461.285889 382.0 461.285889 389.0 461.289307 999.0 461.292694 574.0 461.678406 289.0 462.286285 860.0 462.289703 471.0 462.525391 104.0 462.966309 154.0 489.2836 401.0 489.45929 166.0 490.201294 293.0 490.278687 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344708 PEPMASS=671.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 492.1428 Da; putative annotation: N/A; putative formula: C20H24N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344708 SCANS=23169 51.9977 32.0 52.116299 29.0 52.488098 35.0 53.764198 25.0 54.4473 26.0 57.033298 399.0 59.012501 443.0 71.012604 153.0 73.028198 80.0 74.605904 29.0 80.803497 29.0 83.012497 85.0 89.0233 71.0 95.012901 38.0 97.064697 38.0 99.044197 531.0 100.413803 36.0 101.023499 340.0 113.023399 166.0 123.044197 203.0 125.0233 469.0 129.541 32.0 141.054596 45.0 143.033295 129.0 147.187897 39.0 155.033905 79.0 161.044098 999.0 167.033707 44.0 171.985901 35.0 177.395798 36.0 203.054794 64.0 225.382004 35.0 233.064499 70.0 263.075012 403.0 305.085114 230.0 323.095215 895.0 365.105408 516.0 405.13559 76.0 435.008301 40.0 467.136597 302.0 509.146698 42.0 551.15387 58.0 577.638794 43.0 611.176514 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344709 PEPMASS=317.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Asp (delta mass: 72.0222 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344709 SCANS=23170 81.038498 30.0 88.043602 187.0 89.026398 156.0 99.059799 132.0 101.074501 167.0 129.103607 565.0 130.087097 113.0 154.085602 165.0 156.084 166.0 157.080093 291.0 158.0616 83.0 165.111099 128.0 166.086395 43.0 183.115997 737.0 201.123505 893.0 202.108307 565.0 209.060196 192.0 227.102295 999.0 273.007904 164.0 273.145508 356.0 287.124908 168.0 317.1315 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344710 PEPMASS=312.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Chlorophenyl)-2-(2,3-dihydroxy-3H-indol-3-yl)ethanone (delta mass: 12.0363 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344710 SCANS=23171 111.000603 57.0 144.045303 10.0 157.053207 55.0 158.060898 999.0 183.011902 31.0 184.015503 25.0 218.061005 11.0 253.029907 93.0 254.037704 116.0 255.045502 38.0 268.053406 26.0 269.061096 24.0 280.016693 11.0 281.024811 52.0 282.032593 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344711 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C5H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098432_n:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344711 SCANS=23172 57.974098 47.0 59.012402 162.0 61.986698 32.0 71.012398 163.0 72.991699 53.0 73.028099 23.0 75.007103 94.0 78.957497 208.0 85.028 195.0 87.007301 207.0 89.022797 125.0 92.926598 169.0 96.958504 113.0 96.968201 37.0 98.954201 76.0 99.007301 53.0 101.022903 60.0 103.001999 35.0 110.999802 23.0 111.007301 45.0 113.023102 331.0 115.002403 42.0 117.017998 49.0 126.903801 137.0 129.018204 190.0 131.033493 63.0 135.029999 791.0 147.028702 422.0 149.044998 34.0 154.914505 28.0 161.099304 26.0 165.004395 31.0 167.020096 90.0 169.024307 25.0 178.035294 24.0 198.902802 49.0 198.9189 58.0 206.956894 26.0 207.050293 45.0 208.850601 64.0 212.941406 35.0 227.322403 24.0 230.851898 22.0 248.818604 24.0 249.061203 54.0 267.07309 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344712 PEPMASS=1151.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 648.2041 Da; putative annotation: N/A; putative formula: C31H36O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_12:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344712 SCANS=23173 161.043503 999.0 341.427399 325.0 425.129395 579.0 503.157013 462.0 503.160492 446.0 503.171204 501.0 545.168396 745.0 607.206116 589.0 665.189819 521.0 665.202087 595.0 665.210327 270.0 665.218506 286.0 666.206421 364.0 666.21051 498.0 666.2146 355.0 707.215881 358.0 767.244019 374.0 826.763611 166.0 827.257019 225.0 827.266174 641.0 827.270691 651.0 827.289001 791.0 827.330078 358.0 827.672913 114.0 828.235229 264.0 828.262695 351.0 828.303772 98.0 869.275085 143.0 911.292908 358.0 911.292908 400.0 929.289978 618.0 988.95813 52.0 989.287781 68.0 989.3078 189.0 989.312805 312.0 989.312805 797.0 989.332825 595.0 989.347778 166.0 990.3125 257.0 1030.628052 254.0 1036.292236 114.0 1074.344482 234.0 1075.042358 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344713 PEPMASS=627.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 446.2304 Da; putative annotation: N/A; putative formula: C25H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344713 SCANS=23174 85.029503 43.0 87.008797 32.0 87.045197 17.0 89.024399 83.0 101.024498 298.0 103.040199 101.0 115.040199 78.0 119.035103 58.0 125.024597 14.0 127.040199 11.0 131.035095 81.0 143.035095 78.0 145.050797 64.0 163.061203 999.0 202.078796 67.0 205.071793 151.0 235.082199 17.0 265.092896 142.0 307.103394 16.0 325.114014 50.0 627.301819 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344714 PEPMASS=361.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:36_EPA_acid_H2O2:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344714 SCANS=23175 52.533401 151.0 59.013699 365.0 69.0345 278.0 75.386497 161.0 81.034401 211.0 93.0345 260.0 95.050003 478.0 106.042099 289.0 108.021698 262.0 109.065598 362.0 119.050201 205.0 121.065598 999.0 122.037003 263.0 123.081802 214.0 129.055496 305.0 133.065506 161.0 135.045105 229.0 135.081406 348.0 137.060699 695.0 139.039597 161.0 139.076294 773.0 145.065308 191.0 147.081497 433.0 149.060699 381.0 149.097198 189.0 151.076599 264.0 152.7202 169.0 156.105698 171.0 159.081299 236.0 160.053207 260.0 161.060806 231.0 161.097504 246.0 163.076508 236.0 165.091995 215.0 168.171997 201.0 173.477997 204.0 175.076797 306.0 175.112595 204.0 177.091995 464.0 183.066193 613.0 187.1129 197.0 189.092102 268.0 191.107697 343.0 259.725586 204.0 281.155212 374.0 299.165314 591.0 331.781006 164.0 343.155304 897.0 348.592194 172.0 361.166687 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344715 PEPMASS=971.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 778.4125 Da; putative annotation: N/A; putative formula: C38H54N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:5019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344715 SCANS=23176 71.012398 56.0 72.9916 118.0 103.002502 40.0 113.022903 92.0 115.565804 30.0 124.598602 29.0 125.748802 30.0 174.665802 33.0 193.034302 250.0 208.318893 33.0 291.743591 36.0 971.452087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344716 PEPMASS=469.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 126.029 Da; putative annotation: N/A; putative formula: C2H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D12_564:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344716 SCANS=23177 52.7043 69.0 55.0182 97.0 55.713001 71.0 56.742599 65.0 59.013302 520.0 71.013397 341.0 72.992798 86.0 73.028999 398.0 81.320999 70.0 83.013496 149.0 85.029404 111.0 87.008301 115.0 89.024002 128.0 93.817001 88.0 97.029198 97.0 101.024399 999.0 108.858002 75.0 113.532303 78.0 115.0401 108.0 119.034897 119.0 125.024498 215.0 131.035095 148.0 135.719696 86.0 139.950104 77.0 143.035507 188.0 161.0457 198.0 163.061005 177.0 189.292892 78.0 205.071304 171.0 221.067093 93.0 228.467697 86.0 247.082199 177.0 323.101288 98.0 368.421692 98.0 387.072998 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344717 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 276.2086 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:12371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344717 SCANS=23178 55.734798 54.0 56.002602 54.0 59.013 218.0 59.9342 57.0 60.434299 54.0 61.902401 60.0 68.784103 61.0 68.857101 54.0 69.458801 58.0 69.514999 56.0 70.239304 52.0 70.358597 66.0 71.0131 308.0 73.028702 124.0 77.1353 58.0 79.956596 55.0 89.023903 180.0 89.544899 70.0 90.165703 59.0 91.912903 91.0 101.024101 441.0 112.985497 202.0 113.0243 158.0 130.832993 61.0 139.6716 70.0 152.788101 72.0 159.266693 80.0 162.425003 66.0 174.9561 298.0 183.267395 79.0 184.246506 68.0 195.138504 81.0 225.363602 73.0 235.170807 71.0 253.754593 73.0 254.013397 75.0 293.212189 999.0 294.216187 210.0 335.224915 70.0 368.9422 99.0 389.990997 76.0 395.729187 74.0 396.320709 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344718 PEPMASS=989.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 486.1509 Da; putative annotation: Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_37:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344718 SCANS=23179 341.104492 479.0 341.107391 561.0 341.107391 616.0 344.714386 144.0 383.120789 431.0 425.119507 609.0 425.126007 523.0 443.143585 999.0 503.164001 575.0 504.158813 493.0 504.165894 445.0 504.169495 465.0 545.164612 931.0 545.168274 633.0 545.17572 517.0 546.174011 592.0 546.177795 434.0 546.486023 212.0 575.176697 852.0 587.180298 465.0 605.183594 411.0 606.27063 212.0 665.201904 725.0 665.210083 445.0 665.210083 818.0 665.214172 393.0 665.214172 493.0 665.218323 373.0 667.740784 154.0 707.215698 445.0 707.21991 407.0 707.21991 441.0 707.224182 229.0 707.224182 452.0 708.208984 510.0 708.22168 630.0 708.234314 493.0 749.228271 592.0 770.243713 311.0 827.243103 376.0 827.252197 188.0 827.261414 486.0 828.701477 376.0 869.246704 500.0 869.260803 96.0 870.263489 486.0 870.277588 421.0 870.882324 212.0 911.259094 575.0 911.273499 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344719 PEPMASS=261.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 96.0201 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_06:scan:3671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344719 SCANS=23180 55.017399 28.0 57.033001 197.0 59.012299 14.0 71.012299 40.0 73.028297 13.0 85.027901 189.0 87.007202 41.0 96.9916 17.0 99.007301 54.0 99.043602 14.0 101.022797 17.0 109.028297 18.0 111.007103 74.0 113.022797 632.0 113.031998 12.0 125.023102 15.0 129.018005 51.0 141.017395 58.0 143.033707 15.0 153.017502 157.0 171.028305 999.0 183.0289 35.0 201.039001 17.0 202.311295 14.0 222.8414 33.0 224.839401 11.0 261.061096 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344720 PEPMASS=503.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 162.0552 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344720 SCANS=23181 59.0131 159.0 61.986198 136.0 71.008202 136.0 73.032097 159.0 78.955704 136.0 83.008698 136.0 85.031197 136.0 87.013702 136.0 88.984596 318.0 90.468903 136.0 95.010597 136.0 97.029404 159.0 101.0205 477.0 103.223198 136.0 107.034401 136.0 113.023399 999.0 119.026604 136.0 125.023201 159.0 127.034798 136.0 142.0439 136.0 142.595505 136.0 143.030502 318.0 161.042694 795.0 161.706802 136.0 179.052994 636.0 183.195099 136.0 190.972107 136.0 216.927902 136.0 242.992294 136.0 259.019196 318.0 263.08371 136.0 300.042603 136.0 322.942413 136.0 324.069794 136.0 324.915314 136.0 341.106995 159.0 357.113312 136.0 365.071411 159.0 383.116302 159.0 407.07019 136.0 425.126801 136.0 459.208496 136.0 503.179993 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344721 PEPMASS=231.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 29.8561 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:5899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344721 SCANS=23182 61.126099 11.0 61.988499 31.0 66.603203 14.0 67.694603 12.0 69.358101 12.0 79.595001 11.0 85.946602 13.0 86.140198 11.0 92.592796 11.0 112.994301 13.0 116.305901 12.0 129.936295 49.0 141.936203 60.0 142.944199 25.0 143.951706 45.0 146.965805 58.0 147.947296 17.0 157.931595 28.0 175.942505 178.0 186.934601 61.0 187.942093 174.0 202.078796 999.0 203.082397 127.0 224.873795 14.0 229.510406 15.0 231.988495 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344722 PEPMASS=864.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 703.3939 Da; putative annotation: N/A; putative formula: C39H61NO6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344722 SCANS=23183 65.117699 27.0 66.486298 31.0 71.012398 221.0 72.991699 34.0 73.028099 96.0 78.825798 30.0 85.028198 351.0 86.193901 34.0 87.007103 73.0 89.023003 44.0 99.007401 31.0 101.023102 233.0 103.038696 70.0 113.022903 88.0 124.015404 134.0 125.023201 74.0 127.038597 34.0 143.034302 75.0 145.049194 41.0 161.044495 203.0 163.060196 55.0 408.29129 85.0 426.303101 41.0 516.313721 43.0 552.334229 66.0 570.344116 212.0 588.066895 35.0 612.355591 40.0 682.845581 34.0 698.389526 122.0 716.398376 218.0 726.680298 37.0 758.412781 535.0 776.42157 102.0 818.434204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344723 PEPMASS=827.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 324.1003 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC04:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344723 SCANS=23184 161.045502 999.0 323.031311 708.0 341.107513 734.0 341.585999 350.0 383.117798 309.0 383.385315 63.0 385.784393 239.0 415.552887 227.0 426.129211 250.0 503.153412 637.0 504.515686 321.0 545.157288 731.0 545.17218 503.0 545.728699 216.0 546.185425 634.0 587.176575 429.0 705.632385 63.0 707.224426 272.0 708.205017 436.0 708.221924 787.0 718.120483 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344724 PEPMASS=502.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 161.0689 Da; putative annotation: N/A; putative formula: C6H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344724 SCANS=23185 59.013 220.0 71.012901 220.0 73.028503 98.0 85.028397 97.0 87.007698 317.0 88.039497 303.0 89.023499 434.0 100.039497 136.0 101.023499 480.0 101.709396 91.0 105.018402 227.0 112.039101 331.0 113.023499 157.0 119.033997 204.0 124.039497 106.0 128.034302 561.0 128.580093 67.0 130.050598 140.0 131.034103 90.0 142.050095 472.0 154.050293 226.0 159.029099 87.0 160.060806 518.0 161.045303 166.0 172.061203 313.0 179.054596 130.0 184.061096 376.0 190.071396 182.0 200.056198 511.0 202.072205 258.0 214.071793 360.0 221.066605 133.0 226.072495 134.0 232.082199 184.0 244.083694 106.0 251.076706 334.0 262.094696 127.0 279.046906 563.0 290.0896 267.0 301.029388 237.0 319.038086 81.0 333.055206 80.0 339.992798 125.0 340.126007 398.0 351.06839 125.0 413.879913 73.0 415.372894 75.0 430.061005 94.0 474.742188 71.0 502.150696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344725 PEPMASS=364.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 134.0587 Da; putative annotation: N/A; putative formula: C6H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:13_b3t1_Pbt:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344725 SCANS=23186 54.2314 72.0 54.234901 66.0 69.6315 79.0 83.801003 70.0 116.070702 934.0 130.086395 999.0 133.049896 213.0 147.065598 268.0 149.915497 74.0 184.132904 154.0 234.1129 305.0 248.128998 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344726 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 326.152 Da; putative annotation: N/A; putative formula: C20H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344726 SCANS=23187 57.033501 240.0 59.012798 594.0 67.017799 165.0 71.012901 168.0 72.991997 677.0 73.028503 999.0 75.007599 311.0 81.033203 225.0 83.012802 264.0 83.049301 177.0 85.028397 264.0 87.007797 345.0 87.043999 235.0 93.033401 164.0 95.049202 195.0 97.028702 494.0 99.007698 314.0 99.044098 326.0 101.023399 252.0 107.049599 166.0 109.028297 232.0 109.065102 182.0 111.007797 179.0 111.044197 296.0 113.023697 265.0 113.059502 191.0 116.927902 227.0 121.064903 277.0 123.044701 302.0 125.059799 192.0 135.044205 166.0 137.060196 299.0 139.039703 168.0 139.076294 168.0 149.060394 228.0 153.055099 170.0 161.059998 252.0 163.076004 211.0 177.091705 164.0 179.071106 208.0 189.091904 169.0 199.076096 179.0 225.935501 234.0 229.085693 175.0 257.118011 180.0 281.154602 170.0 325.143585 278.0 369.173889 208.0 445.146393 271.0 489.17099 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344727 PEPMASS=502.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 323.1214 Da; putative annotation: N/A; putative formula: C12H21NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344727 SCANS=23188 59.013199 182.0 68.765503 152.0 71.009903 173.0 71.013199 999.0 73.0289 449.0 74.0243 631.0 78.022598 182.0 80.777802 168.0 85.028999 236.0 86.024498 408.0 96.4058 161.0 101.0243 546.0 104.0354 491.0 123.808403 218.0 126.109497 171.0 129.065506 174.0 131.473907 154.0 133.016098 206.0 161.045303 888.0 162.739105 174.0 189.189606 198.0 196.540894 205.0 236.077698 811.0 248.078903 211.0 266.090088 281.0 292.346313 223.0 306.781097 184.0 412.146393 583.0 419.904602 197.0 442.156006 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344728 PEPMASS=228.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DOPAMINE (delta mass: 76.0521 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344728 SCANS=23189 71.012299 22.0 73.028 71.0 81.0205 285.0 82.028297 147.0 82.064796 15.0 83.012497 11.0 88.038902 37.0 94.028297 12.0 94.064697 11.0 95.048698 10.0 96.007599 55.0 96.044197 21.0 97.064499 21.0 108.0439 26.0 108.080399 64.0 109.015503 556.0 110.023003 18.0 112.038902 17.0 113.059402 21.0 114.017998 28.0 116.049004 32.0 124.075401 204.0 124.084503 11.0 130.085999 50.0 132.0289 31.0 134.096497 11.0 138.091202 17.0 139.026199 43.0 140.070496 37.0 140.106201 30.0 142.086304 19.0 148.038803 17.0 150.091202 45.0 152.070496 999.0 152.106796 360.0 156.101593 22.0 166.086105 121.0 168.065506 16.0 168.102203 53.0 170.0811 57.0 184.039993 38.0 184.060196 24.0 184.097397 35.0 184.133606 18.0 196.097107 325.0 210.076508 168.0 228.029404 19.0 228.051804 20.0 228.0896 76.0 228.123703 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344729 PEPMASS=741.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 482.4816 Da; putative annotation: N/A; putative formula: C30H62N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2al_neg:scan:9487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344729 SCANS=23190 65.735298 207.0 67.358597 203.0 68.456398 255.0 78.958099 999.0 79.335999 236.0 92.2173 470.0 96.968903 239.0 128.996506 289.0 130.000504 268.0 135.538696 279.0 142.497604 269.0 214.686203 286.0 241.010605 475.0 263.909607 260.0 274.232788 303.0 502.69989 285.0 579.449219 436.0 621.467712 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344730 PEPMASS=743.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 484.4955 Da; putative annotation: N/A; putative formula: C26H60N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fa_neg:scan:9727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344730 SCANS=23191 67.211304 118.0 70.145798 112.0 78.958 636.0 90.930702 120.0 92.220596 999.0 96.968498 166.0 109.997002 144.0 118.906197 122.0 123.117104 133.0 133.299896 149.0 133.442703 139.0 174.070801 168.0 179.315796 151.0 203.428101 146.0 241.011093 217.0 242.250305 174.0 309.733887 146.0 324.427307 148.0 434.767609 156.0 581.46759 297.0 623.481018 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344731 PEPMASS=881.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 720.3412 Da; putative annotation: N/A; putative formula: C43H48N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:3020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344731 SCANS=23192 55.017601 120.0 57.033199 84.0 59.012501 173.0 69.800003 60.0 71.012497 460.0 73.028099 186.0 79.0177 323.0 83.012398 383.0 85.028198 460.0 89.023102 755.0 95.012604 223.0 97.028198 255.0 97.934303 87.0 99.007599 968.0 101.023201 341.0 109.028 81.0 113.023201 996.0 114.031197 151.0 115.039001 128.0 116.927002 240.0 124.015503 147.0 125.023499 354.0 139.039093 143.0 142.026093 102.0 143.033997 284.0 157.0495 298.0 161.045105 80.0 175.060501 245.0 201.076706 101.0 219.086502 147.0 312.283386 60.0 319.140411 62.0 509.221008 71.0 539.236816 60.0 553.25 139.0 613.268127 169.0 627.286011 55.0 685.289917 63.0 687.30072 69.0 699.304016 79.0 701.32428 218.0 729.317627 191.0 743.335022 756.0 757.348389 490.0 761.338318 67.0 785.340088 87.0 803.360779 309.0 835.379883 295.0 881.223389 73.0 881.384827 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344732 PEPMASS=487.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 118.0425 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ172_neg_1:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344732 SCANS=23193 57.033501 272.0 59.012901 522.0 65.442398 241.0 71.012802 499.0 72.992104 754.0 73.028503 343.0 75.008003 296.0 79.439697 235.0 83.049004 346.0 85.028603 334.0 87.007698 802.0 96.959099 672.0 97.028099 279.0 97.064796 264.0 99.007698 289.0 99.0439 342.0 101.023804 274.0 109.065102 346.0 111.044296 297.0 113.024002 419.0 115.039001 314.0 116.927597 573.0 123.044296 252.0 123.080498 260.0 125.023399 400.0 135.044098 250.0 139.038193 281.0 162.837708 267.0 205.085495 267.0 218.478394 240.0 219.495499 754.0 219.521301 742.0 229.124802 268.0 235.097107 267.0 275.128113 330.0 303.151886 354.0 487.106689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344733 PEPMASS=535.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 192.1146 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344733 SCANS=23194 59.012699 139.0 71.012703 75.0 71.049004 10.0 73.028397 100.0 83.012497 23.0 85.028297 29.0 87.007599 12.0 89.0233 73.0 97.028503 48.0 101.0233 424.0 103.038902 34.0 111.007599 11.0 113.0233 84.0 115.039001 184.0 119.033798 27.0 122.845802 11.0 125.022903 12.0 131.033905 38.0 141.018402 17.0 143.034103 89.0 145.049805 14.0 147.117004 58.0 161.0448 57.0 163.060196 41.0 165.127502 14.0 205.070999 96.0 209.117493 245.0 211.133102 26.0 212.5755 10.0 219.199203 12.0 227.128403 23.0 247.081497 28.0 303.503113 14.0 371.170593 28.0 389.182098 33.0 517.227905 18.0 535.238892 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344734 PEPMASS=260.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 101.9404 Da; putative annotation: N/A; putative formula: C2H-2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344734 SCANS=23195 53.769699 18.0 59.167801 14.0 69.780403 81.0 87.925102 34.0 99.925499 20.0 102.9487 24.0 103.920403 81.0 104.927902 20.0 125.097099 71.0 130.042801 22.0 130.888702 45.0 133.029297 35.0 157.029297 116.0 159.044998 999.0 159.861404 15.0 160.048492 101.0 161.024796 81.0 161.060699 65.0 162.027802 27.0 164.964401 15.0 168.174393 16.0 173.023804 47.0 174.879105 41.0 175.040207 97.0 176.043503 19.0 187.097595 54.0 188.965195 20.0 189.019501 26.0 203.035797 32.0 204.959106 98.0 205.051605 25.0 212.964294 118.0 212.983093 23.0 214.979904 316.0 215.984207 37.0 216.996002 151.0 218.975403 45.0 228.958298 72.0 230.974899 290.0 231.067307 19.0 231.978607 42.0 236.878601 25.0 242.970505 29.0 248.986694 48.0 255.295502 17.0 258.970306 66.0 259.061401 35.0 260.985107 325.0 261.037109 21.0 261.076294 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344735 PEPMASS=326.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D105_NEG:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344735 SCANS=23196 71.013298 145.0 73.0289 29.0 74.024101 49.0 75.008102 57.0 84.044899 42.0 85.028999 493.0 87.008202 66.0 89.023804 85.0 91.054703 51.0 94.029198 64.0 95.013298 175.0 98.024101 50.0 99.008202 165.0 101.023804 63.0 103.002998 30.0 104.034599 24.0 105.018799 191.0 107.037102 165.0 113.023804 825.0 115.0028 39.0 116.034599 60.0 116.049896 23.0 117.018501 60.0 117.070099 71.0 118.065498 305.0 119.0495 78.0 129.018494 33.0 141.070099 58.0 144.0811 717.0 146.045105 471.0 146.909698 21.0 147.044296 42.0 148.766495 24.0 148.775497 31.0 148.784393 33.0 148.801697 23.0 149.059998 151.0 150.055206 999.0 156.080994 29.0 157.013199 31.0 158.096695 71.0 164.070694 79.0 168.081207 95.0 174.091599 105.0 175.024094 116.0 186.091507 851.0 206.081299 873.0 228.101807 31.0 282.133514 193.0 326.088013 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344736 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 82.0058 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344736 SCANS=23197 52.8041 16.0 53.949299 19.0 55.017502 27.0 55.8811 17.0 57.033298 134.0 59.012501 838.0 59.9189 16.0 61.715401 18.0 62.972099 20.0 66.887398 20.0 67.805397 20.0 68.0317 19.0 68.996803 33.0 69.033096 38.0 71.012398 559.0 72.991699 226.0 73.028 236.0 75.007301 188.0 76.681297 22.0 83.012604 34.0 85.028 999.0 87.007301 319.0 87.043701 160.0 89.023102 210.0 95.012398 158.0 97.028099 78.0 99.007301 285.0 100.126404 19.0 101.023003 210.0 103.002197 101.0 111.007004 42.0 113.023003 696.0 115.002701 82.0 115.038597 96.0 117.018204 124.0 125.0233 98.0 129.017899 55.0 131.690399 21.0 133.013 24.0 143.033707 199.0 175.0242 65.0 193.035095 24.0 217.419998 21.0 289.056793 42.0 319.066589 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344737 PEPMASS=661.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 320.0773 Da; putative annotation: N/A; putative formula: C22H12N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:11954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344737 SCANS=23198 54.2784 142.0 59.013302 683.0 61.639702 146.0 66.917297 176.0 71.013397 436.0 71.3937 160.0 72.393097 158.0 73.564301 163.0 75.113098 180.0 75.308701 162.0 79.207901 169.0 79.595901 178.0 85.029404 195.0 87.008499 202.0 87.408203 160.0 88.7145 172.0 89.024101 644.0 91.913101 312.0 101.0243 608.0 102.012901 207.0 107.494598 169.0 112.985802 480.0 113.024597 405.0 114.376503 188.0 126.156303 181.0 126.585403 209.0 144.380798 185.0 158.847397 230.0 158.873398 184.0 165.128006 186.0 172.866302 187.0 182.687393 177.0 184.071198 192.0 187.096695 220.0 236.238403 198.0 253.501404 191.0 262.386902 209.0 291.196686 999.0 327.786713 246.0 341.109802 233.0 343.890198 207.0 350.917297 266.0 420.255096 205.0 549.732483 188.0 561.849487 239.0 612.644592 255.0 632.737671 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344738 PEPMASS=395.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 54.0145 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344738 SCANS=23199 57.0345 56.0 59.013802 999.0 69.034599 57.0 71.014 134.0 72.993301 106.0 73.029602 117.0 75.008797 86.0 78.959297 103.0 79.957497 417.0 80.965302 277.0 83.013901 49.0 84.021698 84.0 85.029701 153.0 87.008904 289.0 89.024597 64.0 96.960297 93.0 97.029602 99.0 99.008904 73.0 99.045403 77.0 101.024696 58.0 107.050301 56.0 111.008904 63.0 111.045303 52.0 112.040604 56.0 113.024597 141.0 115.040199 62.0 121.0298 49.0 122.061401 54.0 123.045601 58.0 124.040497 58.0 125.024696 55.0 126.905296 98.0 129.019699 49.0 149.024506 109.0 149.0616 168.0 149.072296 294.0 149.108704 56.0 150.056396 80.0 150.093002 69.0 191.092896 374.0 193.0513 107.0 193.062302 139.0 193.098404 193.0 236.905807 77.0 237.008102 162.0 237.041504 125.0 237.076996 57.0 237.088699 283.0 237.098602 53.0 237.124207 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344739 PEPMASS=209.834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 7.7464 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_PPLBlank_Neg_MS2_rep1:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344739 SCANS=23200 50.088402 11.0 50.217701 14.0 51.806198 12.0 61.9884 27.0 63.140202 10.0 72.047096 12.0 103.475403 13.0 119.931702 28.0 127.8703 276.0 129.867401 134.0 133.814194 11.0 158.879395 12.0 164.836197 76.0 165.843994 170.0 202.078796 999.0 203.082108 145.0 205.927597 13.0 209.834198 35.0 209.949493 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344740 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 98.0372 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344740 SCANS=23201 57.756699 75.0 59.012299 236.0 62.6404 65.0 68.498001 72.0 71.012398 246.0 72.991699 375.0 73.028 159.0 75.007103 88.0 79.349297 75.0 85.028099 209.0 87.007202 164.0 89.893204 82.0 96.958702 999.0 97.028 201.0 99.007202 193.0 99.043999 129.0 101.023102 393.0 106.082603 83.0 109.028 258.0 111.007202 142.0 111.044098 89.0 113.022697 113.0 115.002403 194.0 115.038902 90.0 123.007797 189.0 123.0438 108.0 124.987 128.0 127.0028 163.0 127.039101 173.0 137.0233 114.0 141.018494 166.0 153.016998 111.0 159.029205 137.0 171.029205 222.0 230.3069 84.0 232.885101 100.0 261.008789 93.0 291.048492 848.0 291.108704 203.0 291.145508 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344741 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S022:scan:14173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344741 SCANS=23202 107.049797 93.0 121.105904 148.0 131.035797 51.0 159.033096 338.0 173.1241 236.0 174.055206 999.0 175.055298 119.0 177.022507 60.0 177.048798 477.0 177.064804 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344742 PEPMASS=999.756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 838.7108 Da; putative annotation: N/A; putative formula: C60H90N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:6891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344742 SCANS=23203 85.028603 194.0 89.023598 923.0 93.473801 138.0 95.013 171.0 97.028702 161.0 101.023598 999.0 113.023903 768.0 119.034103 243.0 137.858505 152.0 143.0345 202.0 161.044998 180.0 237.366104 149.0 305.048889 470.0 789.719116 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344743 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 108.0578 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344743 SCANS=23204 51.1534 173.0 57.0336 220.0 58.906399 179.0 59.012699 349.0 67.332497 174.0 71.012802 454.0 72.797798 165.0 72.991898 200.0 73.028297 315.0 74.447197 177.0 80.964104 253.0 83.049103 249.0 85.028297 515.0 87.007599 436.0 89.0233 211.0 93.033302 393.0 97.028503 289.0 99.044296 260.0 100.761299 325.0 101.0233 331.0 107.048698 213.0 111.043999 324.0 112.856598 187.0 113.023399 352.0 121.0653 261.0 123.043701 265.0 124.038803 183.0 135.043701 274.0 137.023605 853.0 137.059692 251.0 149.059998 233.0 151.038193 315.0 151.075897 288.0 179.034103 222.0 184.950897 217.0 191.070496 215.0 207.065994 240.0 209.212601 173.0 224.987198 209.0 225.009201 362.0 299.076385 942.0 299.107697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344744 PEPMASS=438.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 242.2285 Da; putative annotation: N/A; putative formula: C14H31N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079542:OMICS_IM102_FM_2d_Lipid_1_068_NEG_150mm_18May15_Polaroid_14-12-16:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344744 SCANS=23205 153.149597 134.0 154.0289 84.0 196.062805 999.0 197.035599 123.0 197.825104 42.0 220.122406 58.0 240.2603 438.0 265.292389 62.0 284.23761 52.0 303.165588 250.0 350.064911 52.0 367.06781 101.0 375.445587 105.0 376.267303 402.0 377.251312 316.0 378.457611 139.0 381.132385 239.0 394.296387 191.0 419.544312 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344745 PEPMASS=544.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 365.033 Da; putative annotation: N/A; putative formula: C14H13N3O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344745 SCANS=23206 71.012604 154.0 78.959099 154.0 89.0187 360.0 97.029099 154.0 100.040901 180.0 100.592697 154.0 101.023003 360.0 113.0261 720.0 119.032402 540.0 135.171097 154.0 138.976807 154.0 143.028503 180.0 149.048904 154.0 158.046005 154.0 160.052399 180.0 161.047806 540.0 178.517303 154.0 179.062302 999.0 193.020493 154.0 196.050903 154.0 198.894806 154.0 199.001801 154.0 218.985992 154.0 220.085495 360.0 220.980804 154.0 242.992294 154.0 262.099915 540.0 271.458099 154.0 300.054901 720.0 301.039215 154.0 301.414886 154.0 305.083405 154.0 311.171692 154.0 341.11261 154.0 344.096313 154.0 348.036194 154.0 364.151398 154.0 366.127899 154.0 396.045502 154.0 397.944 154.0 404.050903 154.0 424.145691 154.0 466.137909 180.0 494.030304 154.0 544.286316 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344746 PEPMASS=389.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 48.0239 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344746 SCANS=23207 46.794899 135.0 54.7883 115.0 73.3489 107.0 78.179398 123.0 91.835503 135.0 92.987 135.0 95.0131 143.0 95.962601 143.0 96.942802 182.0 107.078499 166.0 110.809601 107.0 113.024803 999.0 114.0354 289.0 119.038002 698.0 121.027496 547.0 128.036896 139.0 133.013 155.0 135.039398 250.0 137.071594 472.0 138.981903 127.0 140.025101 182.0 140.986298 190.0 141.018204 198.0 141.633896 143.0 145.804596 127.0 147.038193 238.0 148.039505 305.0 149.047501 111.0 161.044601 123.0 161.128098 119.0 165.0672 278.0 177.045502 123.0 178.9897 230.0 179.065506 432.0 184.942703 151.0 189.044205 159.0 191.039993 147.0 206.067902 159.0 209.046707 484.0 210.074493 127.0 215.946594 123.0 223.095001 163.0 225.048004 178.0 230.996796 119.0 231.642395 139.0 341.100494 428.0 342.112091 238.0 344.149994 166.0 348.973602 119.0 354.954987 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344747 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 66.0467 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344747 SCANS=23208 57.033298 97.0 59.0126 850.0 61.992599 42.0 69.033203 113.0 71.012398 87.0 71.048897 116.0 72.991699 88.0 73.028099 193.0 75.007401 231.0 79.955902 128.0 80.963799 106.0 81.033096 47.0 83.0121 44.0 83.049004 379.0 85.028099 143.0 85.064499 91.0 87.0438 52.0 95.049103 121.0 96.9589 64.0 97.028099 75.0 97.064697 105.0 101.023003 135.0 106.083801 41.0 107.049301 41.0 109.064598 58.0 113.059303 128.0 115.038498 100.0 123.043999 94.0 123.079803 68.0 125.095497 51.0 129.054199 114.0 137.059601 73.0 141.054306 109.0 145.085495 56.0 155.070007 53.0 157.807999 45.0 159.065704 54.0 181.049896 80.0 181.123093 46.0 183.101593 70.0 187.096802 49.0 189.281494 45.0 201.075607 54.0 217.106506 75.0 229.074097 61.0 231.087097 55.0 261.010315 43.0 261.042389 119.0 261.097687 662.0 261.134003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344748 PEPMASS=485.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.2734 Da; putative annotation: N/A; putative formula: C17H34N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344748 SCANS=23209 57.034302 70.0 59.013599 314.0 70.177902 54.0 71.013901 299.0 72.993103 96.0 75.008698 183.0 82.066101 31.0 85.029503 497.0 87.008698 142.0 95.013702 181.0 99.008904 177.0 101.072098 71.0 103.003899 69.0 113.024399 999.0 115.003601 32.0 117.019402 72.0 127.0513 232.0 128.035294 163.0 129.019501 83.0 129.103806 99.0 130.087402 678.0 136.113297 33.0 145.062103 184.0 163.040497 37.0 165.056107 57.0 166.027603 33.0 167.035004 206.0 175.024994 367.0 180.043198 142.0 180.102997 352.0 182.058807 68.0 197.130295 87.0 199.1819 108.0 218.094406 137.0 222.126007 35.0 223.108597 66.0 233.118393 124.0 234.089798 59.0 235.098206 235.0 241.119095 147.0 243.172806 103.0 250.120605 161.0 265.145294 77.0 277.109711 32.0 309.134613 226.0 310.213013 32.0 354.205505 87.0 467.288086 264.0 485.168304 482.0 485.298096 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344749 PEPMASS=275.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A7:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344749 SCANS=23210 57.034 271.0 59.013199 833.0 62.2981 103.0 70.4925 101.0 71.013298 421.0 73.028999 959.0 73.887604 100.0 75.008003 124.0 83.050102 164.0 85.029198 856.0 87.045303 242.0 97.028999 134.0 98.5979 114.0 99.045097 189.0 111.081398 399.0 113.060799 176.0 115.040298 283.0 125.0606 816.0 131.071396 146.0 139.076401 261.0 141.092697 173.0 143.071396 151.0 169.087006 167.0 171.103104 999.0 173.082794 186.0 175.097595 319.0 178.354401 138.0 183.101898 116.0 187.0979 171.0 201.113998 163.0 227.129807 332.0 231.123795 164.0 245.139801 162.0 255.124405 648.0 257.138214 134.0 275.149689 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344750 PEPMASS=283.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 134.1095 Da; putative annotation: N/A; putative formula: C10H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_H7:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344750 SCANS=23211 54.592201 89.0 56.3372 94.0 56.6945 91.0 57.033798 196.0 59.013199 165.0 65.251999 81.0 71.013199 307.0 71.325699 102.0 73.028702 121.0 83.050102 132.0 85.029297 169.0 95.050003 142.0 97.065903 134.0 99.044899 225.0 108.489098 102.0 109.066002 180.0 111.044701 127.0 121.064796 111.0 125.0606 225.0 125.097298 216.0 137.226898 111.0 139.076004 199.0 143.005402 111.0 151.113098 239.0 165.092606 152.0 166.3116 123.0 185.082504 161.0 207.103607 260.0 223.134094 999.0 225.1138 382.0 239.165298 224.0 265.145599 477.0 283.15451 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344751 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 24.9603 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-3-444-4c-S_IR02_rerun_204:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344751 SCANS=23212 51.549702 327.0 59.012199 713.0 68.190903 395.0 71.431801 392.0 73.997002 344.0 75.046402 423.0 75.4272 369.0 94.528 400.0 101.023003 645.0 106.965897 393.0 115.227402 411.0 115.686996 444.0 119.033401 999.0 124.983498 392.0 137.010498 467.0 150.827393 398.0 169.832504 422.0 209.065796 890.0 220.077606 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344752 PEPMASS=314.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 121.0146 Da; putative annotation: 3-Hydroxypicolinic acid; putative formula: C6H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:4347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344752 SCANS=23213 66.033501 37.0 66.033997 85.0 66.0345 99.0 66.035004 70.0 71.012398 71.0 71.013 119.0 71.013603 144.0 71.014099 104.0 71.014702 56.0 72.991798 67.0 72.992401 120.0 72.992996 167.0 72.993599 140.0 72.994202 80.0 85.027901 74.0 85.028603 134.0 85.029404 184.0 85.030098 153.0 85.030899 91.0 94.024101 36.0 94.026802 83.0 94.027702 259.0 94.028603 574.0 94.029404 919.0 94.030296 999.0 94.031197 670.0 94.031998 337.0 94.032898 78.0 113.021202 36.0 113.022301 120.0 113.023499 215.0 113.024597 290.0 113.025703 231.0 113.026901 135.0 113.028 43.0 113.031197 37.0 138.014801 88.0 138.016403 298.0 138.017899 567.0 138.019394 823.0 138.020996 737.0 138.022507 452.0 138.024002 189.0 138.025604 49.0 193.030396 79.0 193.032898 150.0 193.035507 215.0 193.037994 190.0 193.040604 115.0 193.043106 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344753 PEPMASS=443.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 250.0609 Da; putative annotation: formononetin; putative formula: C16H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:7759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344753 SCANS=23214 44.119801 36.0 57.034801 42.0 59.014 407.0 71.014099 180.0 74.2444 37.0 75.009201 53.0 85.029602 199.0 89.024803 89.0 92.092598 36.0 93.137604 36.0 93.257401 35.0 95.014603 48.0 99.009399 93.0 101.024399 72.0 102.858902 39.0 106.689201 36.0 113.024597 511.0 128.0354 205.0 129.019806 50.0 160.844193 43.0 175.025803 110.0 252.043396 571.0 267.019012 56.0 267.066803 999.0 277.103394 40.0 383.458099 41.0 443.002808 42.0 443.104309 62.0 443.193787 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344754 PEPMASS=283.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 115.0616 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_17:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344754 SCANS=23215 59.012798 24.0 62.3069 11.0 70.099197 11.0 79.9561 25.0 80.963997 30.0 85.788399 12.0 87.007797 35.0 114.047401 10.0 114.054901 814.0 114.074799 14.0 115.058701 21.0 116.070503 15.0 120.000298 11.0 124.075699 114.0 130.086395 18.0 140.070206 25.0 159.005997 16.0 166.992203 16.0 168.052094 20.0 168.065598 999.0 169.069199 44.0 174.9991 13.0 178.992493 17.0 194.986496 26.0 195.113403 24.0 196.085495 14.0 197.127594 14.0 198.999695 16.0 214.993393 26.0 216.988998 27.0 221.128403 40.0 221.833801 17.0 222.981705 37.0 223.023407 13.0 223.133606 16.0 239.083206 33.0 239.139404 90.0 239.164993 26.0 242.987503 54.0 262.994507 44.0 268.036285 85.0 282.143402 15.0 282.976288 19.0 283.0 64.0 283.061005 48.0 283.126892 96.0 283.156708 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344755 PEPMASS=1359.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1196.5081 Da; putative annotation: N/A; putative formula: C64H76N8O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3023:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344755 SCANS=23216 85.028801 191.0 87.006104 201.0 89.0215 102.0 99.041702 73.0 101.024902 483.0 113.0224 765.0 115.040604 294.0 119.033203 476.0 124.014397 320.0 125.0233 323.0 127.040703 514.0 143.0354 118.0 161.046295 77.0 163.059402 999.0 167.038101 96.0 205.071396 298.0 247.082001 189.0 261.178101 74.0 293.292297 75.0 331.101013 132.0 365.068604 85.0 545.301025 95.0 546.267029 103.0 561.288574 88.0 673.363281 75.0 689.336792 327.0 690.348877 124.0 692.346375 76.0 692.400085 77.0 707.347473 219.0 715.354126 75.0 819.386414 84.0 835.403625 241.0 835.483704 76.0 853.405396 184.0 877.427673 87.0 963.436279 109.0 981.451294 87.0 1083.473145 168.0 1109.505737 77.0 1151.531738 136.0 1152.520874 119.0 1194.508545 107.0 1211.538818 375.0 1212.526611 165.0 1253.557373 493.0 1271.544189 277.0 1272.537842 254.0 1313.577271 324.0 1314.558228 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344756 PEPMASS=247.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 86.0163 Da; putative annotation: N/A; putative formula: C7H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344756 SCANS=23217 59.013302 253.0 71.012901 323.0 73.0355 94.0 82.945999 998.0 85.011497 101.0 113.0224 524.0 115.019302 999.0 118.9813 478.0 126.934601 988.0 127.021599 741.0 143.033997 655.0 145.027298 198.0 157.029495 137.0 162.055298 419.0 173.044006 288.0 187.042099 974.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344757 PEPMASS=489.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 296.2336 Da; putative annotation: N/A; putative formula: C18H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_16:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344757 SCANS=23218 54.362701 23.0 54.365398 13.0 57.033001 19.0 59.012199 80.0 71.012199 118.0 72.991302 39.0 75.007202 302.0 85.022598 11.0 85.027901 236.0 87.007202 130.0 95.0121 53.0 99.007004 66.0 103.002296 14.0 113.014397 16.0 113.022797 342.0 115.001999 16.0 117.017502 18.0 119.772903 10.0 129.0177 35.0 129.090698 32.0 157.012604 48.0 175.023499 57.0 183.137299 118.0 195.1362 12.0 201.112198 20.0 201.819794 14.0 206.914398 11.0 211.131897 14.0 277.216187 16.0 295.226898 84.0 313.237396 444.0 313.279205 12.0 345.357513 11.0 390.429108 11.0 427.269196 43.0 445.278809 15.0 471.260803 12.0 489.187012 22.0 489.269012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344758 PEPMASS=381.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 200.0482 Da; putative annotation: N/A; putative formula: C5H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:4201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344758 SCANS=23219 71.012604 78.0 71.012901 306.0 71.013199 641.0 71.013496 999.0 71.013702 993.0 71.014 636.0 71.014297 302.0 71.014603 79.0 73.028999 93.0 73.029297 116.0 73.029602 100.0 89.023903 79.0 89.0243 115.0 89.024696 117.0 89.025101 85.0 101.022903 76.0 101.023399 277.0 101.023804 520.0 101.0243 730.0 101.024803 608.0 101.025299 356.0 101.025803 120.0 116.070198 77.0 116.070801 179.0 116.071404 256.0 116.071999 212.0 116.072601 121.0 121.048599 103.0 121.049202 364.0 121.049797 676.0 121.050499 960.0 121.051102 837.0 121.051697 511.0 121.052399 210.0 145.501297 67.0 163.058594 208.0 163.059601 487.0 163.060593 793.0 163.0616 883.0 163.062607 613.0 163.063599 326.0 163.064606 95.0 181.069901 71.0 181.070999 105.0 181.072205 110.0 181.073303 84.0 203.496597 65.0 286.330505 65.0 327.525909 67.0 377.240997 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344759 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Palatinose (delta mass: 684.1898 Da; putative annotation: N/A; putative formula: C36H36N4O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC63:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344759 SCANS=23220 71.012199 497.0 89.022598 440.0 91.612701 104.0 91.903603 688.0 93.323502 149.0 96.445999 103.0 101.022903 631.0 108.522499 117.0 113.023003 142.0 144.233902 147.0 177.765793 124.0 179.055206 179.0 205.328705 116.0 221.065903 600.0 249.061096 999.0 254.979797 123.0 263.078094 112.0 267.653687 122.0 323.098206 644.0 341.1091 271.0 356.391113 138.0 412.874695 145.0 485.363007 119.0 533.509521 143.0 550.439819 127.0 989.332397 895.0 1025.296387 680.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344760 PEPMASS=207.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 118.0656 Da; putative annotation: N/A; putative formula: C4H11N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:4803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344760 SCANS=23221 58.005299 130.0 58.005699 123.0 59.012901 149.0 59.013302 188.0 59.013699 140.0 71.012299 275.0 71.012901 486.0 71.013397 654.0 71.014 533.0 71.014603 314.0 71.015099 113.0 72.991997 143.0 72.992599 218.0 72.993202 202.0 72.993698 123.0 73.028702 131.0 73.029297 150.0 73.0299 100.0 83.013397 104.0 83.014099 95.0 85.027802 118.0 85.028503 228.0 85.029297 335.0 85.029999 303.0 85.030701 187.0 89.023102 94.0 89.023903 155.0 89.024696 166.0 89.025497 109.0 101.021797 142.0 101.022697 347.0 101.023697 568.0 101.024597 641.0 101.025597 443.0 101.026604 232.0 113.022903 115.0 113.024002 166.0 113.025101 148.0 117.015999 203.0 117.017197 518.0 117.018402 860.0 117.0196 999.0 117.020798 708.0 117.022003 384.0 117.023201 117.0 161.045807 117.0 161.047699 97.0 207.085098 111.0 207.087906 137.0 207.090805 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344761 PEPMASS=647.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 484.303 Da; putative annotation: N/A; putative formula: C20H45N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344761 SCANS=23222 57.033901 130.0 59.013199 999.0 69.033798 110.0 71.013397 377.0 72.498398 63.0 72.992599 87.0 73.0289 518.0 78.747299 80.0 81.2201 68.0 81.289803 71.0 85.029099 397.0 86.000603 187.0 87.008698 459.0 87.0448 290.0 89.024002 215.0 90.7882 87.0 91.889801 167.0 98.113998 75.0 101.0243 78.0 102.561096 78.0 103.039902 141.0 109.6726 80.0 115.039902 368.0 119.034897 88.0 127.039803 87.0 131.034698 433.0 141.092102 935.0 143.034607 547.0 145.0504 185.0 163.061096 620.0 169.123306 849.0 179.066406 92.0 198.957901 89.0 205.071701 719.0 213.286102 90.0 233.066299 103.0 247.080795 95.0 349.763214 81.0 451.217804 651.0 479.247803 543.0 647.364075 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344762 PEPMASS=473.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 280.2394 Da; putative annotation: N/A; putative formula: C18H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_pool_2:scan:3312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344762 SCANS=23223 52.585098 25.0 52.588299 14.0 57.033401 13.0 59.012699 28.0 68.9944 25.0 71.012703 103.0 72.991798 33.0 75.007599 269.0 85.028297 215.0 87.007599 52.0 95.012604 32.0 99.007797 49.0 103.002296 13.0 111.007698 24.0 112.984398 85.0 113.023201 238.0 115.002602 27.0 117.018204 21.0 118.314598 11.0 118.324997 12.0 124.006104 14.0 129.018097 28.0 139.002701 14.0 157.013 55.0 175.024002 56.0 227.139694 16.0 277.218201 24.0 297.242615 348.0 298.246399 35.0 328.982086 14.0 339.25351 57.0 411.274597 84.0 412.278015 12.0 413.254608 12.0 429.286499 16.0 455.263306 33.0 472.2677 14.0 473.274994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344763 PEPMASS=510.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 169.0351 Da; putative annotation: N/A; putative formula: C11H7NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344763 SCANS=23224 148.610596 54.0 148.753296 118.0 161.053497 63.0 168.014008 76.0 168.0271 910.0 173.538406 297.0 226.602997 60.0 235.667892 57.0 258.057312 98.0 270.058685 376.0 288.071014 104.0 330.062103 81.0 348.09021 999.0 390.100708 774.0 420.111115 847.0 450.121887 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344764 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 150.105 Da; putative annotation: N/A; putative formula: C10H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S72_neg_2:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344764 SCANS=23225 55.8512 225.0 57.033401 240.0 59.012901 582.0 71.012703 401.0 72.991997 345.0 73.028297 360.0 80.963997 428.0 85.028397 661.0 87.007599 489.0 87.0438 314.0 88.627602 228.0 97.028297 318.0 99.043999 355.0 100.761002 244.0 115.039299 318.0 125.060402 288.0 127.038902 261.0 137.059906 419.0 149.094894 230.0 183.065201 280.0 204.909897 267.0 221.379303 999.0 224.155594 249.0 317.082886 264.0 341.121704 335.0 341.161499 549.0 369.780914 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344765 PEPMASS=252.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 74.0007 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344765 SCANS=23226 88.0411 253.0 93.035599 61.0 94.028801 39.0 106.045601 65.0 107.034599 19.0 107.048599 103.0 108.0485 113.0 108.056702 19.0 119.050003 338.0 120.043999 20.0 122.896797 20.0 127.875603 31.0 128.038803 41.0 133.044403 52.0 134.059692 47.0 136.0755 216.0 145.053604 33.0 146.043396 71.0 147.045807 33.0 148.041702 66.0 148.065903 33.0 160.071793 91.0 163.034393 35.0 163.045197 17.0 178.087601 999.0 180.071899 36.0 190.086594 62.0 208.101196 156.0 252.089294 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344766 PEPMASS=315.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 66.9841 Da; putative annotation: N/A; putative formula: C3HNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_82:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344766 SCANS=23227 230.046906 302.0 243.017593 376.0 254.0009 75.0 269.011108 700.0 271.050507 437.0 271.050507 917.0 271.053101 999.0 271.058289 398.0 304.735291 75.0 315.028687 690.0 315.034393 654.0 315.037201 775.0 315.042786 871.0 315.045685 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344767 PEPMASS=543.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 368.1817 Da; putative annotation: N/A; putative formula: C16H28N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344767 SCANS=23228 59.677399 37.0 71.014 83.0 75.008904 93.0 85.027298 41.0 85.0299 574.0 86.032997 69.0 87.008797 46.0 89.024597 52.0 95.014297 245.0 96.017601 54.0 99.009201 190.0 105.044098 41.0 113.025002 909.0 114.028397 186.0 117.019699 64.0 129.020004 67.0 175.025696 220.0 176.029205 49.0 191.409698 33.0 199.468399 36.0 231.0056 101.0 259.726288 38.0 291.986511 39.0 310.109314 90.0 311.114014 126.0 311.142303 152.0 337.133301 86.0 338.140411 373.0 339.145111 514.0 366.173401 108.0 367.176086 461.0 525.2005 42.0 543.210205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344768 PEPMASS=293.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 68.0269 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344768 SCANS=23229 56.933899 117.0 59.012402 535.0 71.012299 489.0 72.991898 290.0 75.0075 896.0 83.1185 139.0 85.028198 796.0 87.007301 267.0 113.023003 471.0 117.054199 407.0 123.043701 318.0 132.471802 157.0 153.996704 150.0 181.035995 221.0 213.076202 859.0 250.980606 153.0 293.089508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344769 PEPMASS=333.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 163.9833 Da; putative annotation: N/A; putative formula: C10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344769 SCANS=23230 89.027298 39.0 109.049896 131.0 121.029404 92.0 127.048698 70.0 127.059998 141.0 149.026596 51.0 169.050507 407.0 251.055695 132.0 297.004089 108.0 315.019409 999.0 333.027496 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344770 PEPMASS=393.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 (delta mass: 67.9965 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3D_neg:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344770 SCANS=23231 59.012901 18.0 68.994698 24.0 81.284599 11.0 112.984398 41.0 146.9375 17.0 192.988495 19.0 209.077698 14.0 219.636902 32.0 240.987701 12.0 242.985901 11.0 268.984314 21.0 281.153992 45.0 282.125793 33.0 283.131989 11.0 297.149109 26.0 304.983307 12.0 306.980988 22.0 310.119995 46.0 314.984711 14.0 325.144501 999.0 326.147888 242.0 326.191315 16.0 327.156799 37.0 328.98349 16.0 333.206085 10.0 334.974213 20.0 352.984985 33.0 354.979889 36.0 372.987488 22.0 374.991486 24.0 392.983093 27.0 393.26651 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344771 PEPMASS=535.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 32.0574 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ164_neg_1:scan:2927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344771 SCANS=23232 57.033501 451.0 59.012798 442.0 62.4519 145.0 66.056602 180.0 72.992302 429.0 73.028503 343.0 78.917603 201.0 79.956596 199.0 81.702797 172.0 83.049202 211.0 85.028503 376.0 87.007896 363.0 96.9589 520.0 97.028397 248.0 99.043999 247.0 109.064697 166.0 111.044296 264.0 113.022697 204.0 116.927696 291.0 121.064796 169.0 123.080002 269.0 135.080399 223.0 137.059601 205.0 139.0755 251.0 160.839996 187.0 205.0867 183.0 225.378296 354.0 259.133301 173.0 375.989014 186.0 428.98349 196.0 473.214996 211.0 491.260803 368.0 497.030914 195.0 503.160614 209.0 517.243591 229.0 535.232178 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344772 PEPMASS=1544.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1236.7666 Da; putative annotation: N/A; putative formula: C78H108O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SFG-GM_n:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344772 SCANS=23233 83.012901 92.0 87.007896 709.0 89.023399 68.0 101.023399 73.0 107.75 48.0 109.028503 55.0 113.023804 109.0 119.034103 57.0 126.055603 67.0 127.496597 51.0 142.049805 73.0 143.033997 93.0 154.050797 209.0 155.118698 57.0 199.564407 51.0 290.087494 999.0 305.040497 179.0 355.695801 54.0 1026.67395 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344773 PEPMASS=178.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 29.7945 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_3_T10_NEG:scan:4477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344773 SCANS=23234 59.012901 253.0 59.013302 313.0 59.013699 229.0 71.012299 291.0 71.012901 511.0 71.013397 680.0 71.014 541.0 71.014603 318.0 72.992599 208.0 72.993202 185.0 78.917702 237.0 78.918404 347.0 78.918999 311.0 78.919701 192.0 80.916496 167.0 85.027702 188.0 85.028397 360.0 85.029198 522.0 85.0299 462.0 85.030701 281.0 87.008202 216.0 87.009003 219.0 89.023804 228.0 89.024597 255.0 89.025398 177.0 99.923302 301.0 99.924301 638.0 99.925201 997.0 99.926201 999.0 99.927101 645.0 99.928101 314.0 101.024597 179.0 131.034302 214.0 131.035797 205.0 161.041794 253.0 161.043701 430.0 161.0457 543.0 161.047607 412.0 161.0495 237.0 178.815796 176.0 178.840302 374.0 178.842499 607.0 178.844803 673.0 178.847107 466.0 178.849304 249.0 179.051498 425.0 179.053802 732.0 179.056 947.0 179.058304 730.0 179.060593 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344774 PEPMASS=493.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 328.0565 Da; putative annotation: N/A; putative formula: C14H12N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344774 SCANS=23235 57.0336 57.0 85.030403 242.0 111.007797 39.0 121.0299 412.0 129.018997 999.0 138.033905 88.0 147.029099 499.0 153.057999 278.0 173.010193 271.0 189.056198 51.0 196.040405 105.0 197.045502 210.0 251.054306 296.0 265.075287 91.0 274.135986 62.0 283.085388 126.0 295.0466 64.0 313.138611 232.0 359.084595 213.0 493.096985 249.0 493.157715 332.0 493.204498 748.0 493.25589 249.0 493.279297 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344775 PEPMASS=351.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 158.0219 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344775 SCANS=23236 54.432201 81.0 59.0126 152.0 60.831699 78.0 65.001198 91.0 70.854301 133.0 70.858101 264.0 71.012497 288.0 72.991798 205.0 73.028198 205.0 74.989502 453.0 78.957703 232.0 79.741302 105.0 79.955902 124.0 80.963898 173.0 83.012703 92.0 85.028503 478.0 87.007401 999.0 95.012199 150.0 113.023201 289.0 115.002197 132.0 126.246498 89.0 127.003098 113.0 135.827103 88.0 136.038406 144.0 136.989899 765.0 175.0233 386.0 216.897705 97.0 233.658798 90.0 253.493301 100.0 351.04129 132.0 351.085785 102.0 351.128906 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344776 PEPMASS=326.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 40.0 eV (delta mass: 145.0442 Da; putative annotation: N/A; putative formula: C9H8NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_188_EF28-RtExud-NH4NO3-Norig-w5-12h_3__290:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344776 SCANS=23237 57.0336 215.0 58.036701 59.0 59.012798 337.0 60.016102 44.0 61.987499 32.0 68.5951 23.0 71.012802 71.0 73.606003 24.0 83.048103 31.0 92.100098 26.0 99.044701 265.0 100.047997 215.0 101.023804 177.0 102.027298 110.0 125.023598 40.0 126.0271 58.0 161.044998 123.0 162.048294 168.0 163.049393 29.0 163.060593 246.0 164.063599 251.0 165.298096 34.0 181.056793 44.0 181.071106 803.0 182.074295 999.0 195.799393 32.0 196.326706 28.0 223.082703 117.0 224.0849 240.0 326.116089 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344777 PEPMASS=429.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 204.1167 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344777 SCANS=23238 54.724602 62.0 59.013599 323.0 61.808701 60.0 66.326897 57.0 67.018898 81.0 71.013901 745.0 72.993202 335.0 74.024803 136.0 74.126297 69.0 75.008797 550.0 85.0298 318.0 99.009399 120.0 113.0252 269.0 116.051598 999.0 130.067398 117.0 142.068497 79.0 203.084 685.0 210.083603 70.0 210.965698 65.0 224.5392 79.0 225.065308 337.0 230.676102 77.0 241.027893 75.0 253.145599 130.0 429.170502 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344778 PEPMASS=455.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 218.1312 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ62_neg_1:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344778 SCANS=23239 57.033501 366.0 59.012699 616.0 61.722099 161.0 71.012802 231.0 71.049202 225.0 72.991898 426.0 73.028397 252.0 78.917702 287.0 79.9561 260.0 80.915703 218.0 80.963898 175.0 85.028503 280.0 87.007698 415.0 96.958801 715.0 97.028297 203.0 99.044296 171.0 101.359299 145.0 109.028397 198.0 109.064697 192.0 111.007797 198.0 111.044197 212.0 113.023903 238.0 113.059402 198.0 113.289902 155.0 115.039001 251.0 116.927498 156.0 119.0961 205.0 125.059998 188.0 126.904404 999.0 137.059906 205.0 149.095596 215.0 151.075699 215.0 179.107193 215.0 187.021301 178.0 205.122192 213.0 219.023895 596.0 219.050797 610.0 245.117203 223.0 300.517487 165.0 303.159302 255.0 307.591705 162.0 326.272888 178.0 330.643585 183.0 330.691803 182.0 377.708008 153.0 389.937897 158.0 411.175293 181.0 455.147186 316.0 455.186188 382.0 455.243408 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344779 PEPMASS=451.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 122.0409 Da; putative annotation: N/A; putative formula: C6H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344779 SCANS=23240 86.023003 10.0 87.007202 12.0 92.024902 17.0 93.032997 657.0 94.036301 240.0 95.012199 27.0 98.022797 15.0 108.020103 271.0 109.023399 95.0 113.034302 11.0 114.018204 13.0 118.028503 16.0 119.048698 76.0 120.019699 11.0 120.052002 36.0 121.028 472.0 122.031303 201.0 123.0438 12.0 125.034203 19.0 131.036194 152.0 132.044006 32.0 136.014999 14.0 137.023697 18.0 149.023102 999.0 150.026505 539.0 158.059906 24.0 164.070404 17.0 174.031998 12.0 174.054901 20.0 175.058701 12.0 190.050003 51.0 191.053604 39.0 192.065903 38.0 193.013397 16.0 193.069107 19.0 194.017395 11.0 200.058304 59.0 201.066299 109.0 217.037399 13.0 218.0439 28.0 218.069 19.0 219.0495 21.0 219.077103 31.0 320.158112 11.0 348.154205 13.0 451.179291 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344780 PEPMASS=447.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 254.0594 Da; putative annotation: Naringenin; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344780 SCANS=23241 57.0345 37.0 59.013699 229.0 61.988201 40.0 63.023899 232.0 65.003304 389.0 68.998596 28.0 71.013901 296.0 72.993301 55.0 75.008904 57.0 83.014099 130.0 85.0299 189.0 87.0093 63.0 91.034897 25.0 93.035202 175.0 95.014397 36.0 99.009201 42.0 99.927002 27.0 107.014999 205.0 112.370499 30.0 113.025597 298.0 117.035202 29.0 119.0513 999.0 120.054802 45.0 128.879105 26.0 129.251404 28.0 151.004303 157.0 174.798798 31.0 187.391403 33.0 197.023895 29.0 243.062607 35.0 271.060394 232.0 272.062103 31.0 317.881805 30.0 317.921814 39.0 360.954498 32.0 373.964905 30.0 446.254608 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344781 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 162.0536 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:13211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344781 SCANS=23242 59.014198 680.0 71.014297 532.0 89.024803 592.0 101.0243 369.0 103.5737 222.0 137.731705 215.0 341.107605 492.0 342.112488 999.0 455.539886 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344782 PEPMASS=505.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:7093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344782 SCANS=23243 71.0131 471.0 73.028702 107.0 83.013 59.0 85.028702 103.0 89.023598 727.0 97.028702 55.0 99.007896 113.0 101.023598 516.0 103.0392 34.0 113.023499 172.0 115.039497 35.0 119.034302 49.0 125.023499 316.0 131.033905 174.0 143.034393 70.0 147.044693 75.0 148.047607 49.0 148.755005 44.0 149.044601 569.0 159.029404 40.0 161.044403 235.0 163.060898 57.0 165.077606 52.0 165.091003 746.0 166.094498 39.0 173.525803 65.0 173.549103 193.0 191.055206 149.0 207.102203 41.0 213.910004 29.0 221.068298 44.0 231.064301 38.0 233.066193 246.0 275.077515 61.0 282.026215 29.0 293.0867 999.0 294.089203 40.0 297.075806 33.0 298.077515 38.0 298.271301 33.0 311.09491 67.0 313.164398 244.0 317.417511 32.0 341.138092 44.0 355.109314 34.0 459.221313 997.0 460.225098 122.0 505.139587 394.0 505.227814 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344783 PEPMASS=969.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4409 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344783 SCANS=23244 71.013901 524.0 72.993103 508.0 75.008904 340.0 77.231903 238.0 84.785698 234.0 85.029602 358.0 87.008797 316.0 97.100899 242.0 103.788696 325.0 112.212601 273.0 113.024696 999.0 114.661697 247.0 118.205299 268.0 121.846397 245.0 129.882706 276.0 154.997696 289.0 193.035797 620.0 210.903198 264.0 304.130707 414.0 351.058014 608.0 595.741699 272.0 623.574829 317.0 969.47168 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344784 PEPMASS=737.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 72.0141 Da; putative annotation: N/A; putative formula: C2H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_1:scan:2557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344784 SCANS=23245 73.028702 29.0 97.029404 39.0 101.024803 137.0 134.047394 26.0 141.020004 54.0 143.036896 102.0 145.0952 137.0 161.044601 426.0 173.1017 30.0 221.061096 102.0 236.929199 53.0 238.197601 70.0 238.389297 88.0 238.594101 132.0 238.846603 18.0 239.005997 35.0 239.227295 176.0 239.423798 18.0 240.551895 53.0 241.1017 35.0 241.516907 53.0 241.929199 18.0 263.082489 74.0 341.104401 210.0 383.11911 379.0 425.129303 47.0 443.14679 120.0 502.243805 51.0 503.168793 51.0 515.152893 78.0 515.163574 52.0 545.167603 465.0 550.370605 107.0 550.927124 107.0 596.174377 97.0 665.214111 250.0 675.172607 30.0 677.196228 237.0 677.234314 178.0 677.719788 148.0 706.486389 61.0 707.223999 999.0 737.240784 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344785 PEPMASS=235.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indolebutyrate (delta mass: 33.8387 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344785 SCANS=23246 57.557999 11.0 69.134903 11.0 73.097198 11.0 77.338303 13.0 81.262901 13.0 84.194801 12.0 101.941299 32.0 103.937698 13.0 113.753601 12.0 138.356506 13.0 145.931 25.0 151.696899 11.0 152.616104 11.0 152.653503 15.0 176.057205 131.0 183.366501 12.0 192.052399 45.0 202.0616 17.0 202.078705 999.0 203.082504 126.0 236.0233 28.0 236.060303 10.0 236.079895 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344786 PEPMASS=537.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 346.1097 Da; putative annotation: N/A; putative formula: C18H15N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344786 SCANS=23247 57.033798 55.0 59.0131 148.0 71.013199 71.0 72.992401 60.0 73.0289 91.0 75.008202 129.0 83.0131 51.0 85.029099 320.0 87.0084 148.0 89.024002 93.0 93.034203 63.0 94.029503 68.0 96.969299 50.0 101.0242 156.0 110.9851 64.0 111.045097 150.0 113.024399 195.0 119.034798 73.0 129.019302 134.0 131.034698 77.0 132.996399 105.0 133.014206 164.0 138.596893 47.0 151.006897 272.0 155.035004 76.0 159.029999 63.0 165.040405 402.0 173.045395 552.0 177.177902 57.0 179.055893 68.0 185.021896 161.0 191.019897 79.0 191.056107 999.0 192.059296 575.0 193.060898 309.0 193.071701 116.0 194.063797 113.0 195.050903 379.0 205.034607 68.0 209.066498 251.0 223.046204 89.0 267.072205 408.0 268.075104 319.0 269.076904 179.0 286.467987 53.0 333.965393 49.0 407.56311 53.0 412.006287 53.0 529.994995 53.0 533.58313 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344787 PEPMASS=1436.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 1255.6383 Da; putative annotation: N/A; putative formula: C80H89NO12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344787 SCANS=23248 85.028503 125.0 87.007599 49.0 89.024597 251.0 95.014603 251.0 97.0299 51.0 99.0448 906.0 101.025597 451.0 101.059303 142.0 103.041801 57.0 113.0242 612.0 114.032898 41.0 115.037697 148.0 119.035896 296.0 131.036102 588.0 139.004395 65.0 141.021103 38.0 143.032394 198.0 145.055603 69.0 147.082596 762.0 149.042404 46.0 157.0168 174.0 159.065506 40.0 161.044998 77.0 163.061295 507.0 164.063202 45.0 165.091599 62.0 173.011795 46.0 179.053207 65.0 205.071198 999.0 227.425293 51.0 237.060394 82.0 247.085007 172.0 248.094696 68.0 439.321991 52.0 537.352722 45.0 557.388916 41.0 568.364624 46.0 585.379395 70.0 613.411682 41.0 635.388916 46.0 765.52301 38.0 1227.599487 79.0 1227.63916 70.0 1228.650391 39.0 1283.657593 46.0 1285.673218 47.0 1407.697998 959.0 1408.696899 712.0 1409.69104 283.0 1410.738403 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344788 PEPMASS=1143.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 964.5261 Da; putative annotation: N/A; putative formula: C49H72N8O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344788 SCANS=23249 85.025398 101.0 89.024101 406.0 95.009903 85.0 99.045197 544.0 101.023102 69.0 113.028503 269.0 119.035797 673.0 125.024498 70.0 131.258301 76.0 137.001205 94.0 139.005005 107.0 143.0466 94.0 149.044998 183.0 157.007996 91.0 161.045197 501.0 170.340103 29.0 175.111298 52.0 179.057007 999.0 180.051804 48.0 195.715302 67.0 221.021103 84.0 269.904694 108.0 287.118286 76.0 298.964294 71.0 300.809998 20.0 462.187714 35.0 553.036987 45.0 557.244019 51.0 593.342285 48.0 609.35199 65.0 627.395203 63.0 629.410889 462.0 630.416016 177.0 673.396179 90.0 758.19812 44.0 769.432312 48.0 783.438171 110.0 784.442627 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344789 PEPMASS=553.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 392.1482 Da; putative annotation: N/A; putative formula: C21H28O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344789 SCANS=23250 55.018002 188.0 57.0336 261.0 59.012699 429.0 69.0336 199.0 71.012703 292.0 72.992302 747.0 73.028397 936.0 75.007599 496.0 83.012802 284.0 83.049004 183.0 85.028198 364.0 87.007698 390.0 93.033401 204.0 95.048897 190.0 97.028198 544.0 99.007698 290.0 99.0438 323.0 99.925003 180.0 101.0233 344.0 107.049301 189.0 109.028702 247.0 111.007599 296.0 111.044098 283.0 113.0233 447.0 113.0597 231.0 115.0392 196.0 115.919701 365.0 116.9272 784.0 121.064796 203.0 123.044098 379.0 125.023598 206.0 125.059799 215.0 125.872498 213.0 137.059494 250.0 139.038803 308.0 143.033203 203.0 149.060196 269.0 153.054794 241.0 160.841202 382.0 162.838898 217.0 163.076096 214.0 165.055496 273.0 191.070801 192.0 193.050201 195.0 205.085007 214.0 218.919693 237.0 218.945206 999.0 269.117401 222.0 521.182678 216.0 553.187988 818.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344790 PEPMASS=475.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-64_NEG:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344790 SCANS=23251 179.055405 10.0 189.091995 15.0 295.13501 999.0 313.146912 44.0 373.193512 10.0 429.24411 19.0 429.298096 23.0 457.203308 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344791 PEPMASS=319.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of THYMIDINE (delta mass: 77.9787 Da; putative annotation: N/A; putative formula: CH4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344791 SCANS=23252 34.9683 208.0 41.995602 521.0 59.011902 312.0 61.986099 104.0 76.966499 208.0 87.007004 89.0 94.978897 416.0 96.958702 104.0 108.028198 89.0 111.006302 104.0 115.9403 89.0 117.027901 89.0 118.985001 104.0 122.069199 89.0 122.959 89.0 125.034103 999.0 126.613602 89.0 129.019104 104.0 130.512802 89.0 130.990097 89.0 132.995407 104.0 137.982895 89.0 140.992096 104.0 156.985992 104.0 163.031693 208.0 168.977905 104.0 172.987595 208.0 204.995697 104.0 210.016205 104.0 218.898407 104.0 223.0914 104.0 228.030304 208.0 228.990601 89.0 233.128494 104.0 239.031998 104.0 240.030304 104.0 241.083099 104.0 241.211899 104.0 258.040405 208.0 258.901215 89.0 260.869995 89.0 271.033997 89.0 273.183105 89.0 274.008301 89.0 276.15741 89.0 300.919098 104.0 301.045898 208.0 301.197113 104.0 319.056702 104.0 319.227509 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344792 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 154.026 Da; putative annotation: N/A; putative formula: CH7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:5138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344792 SCANS=23253 59.012299 856.0 71.0121 999.0 73.029999 999.0 78.954803 856.0 85.027603 856.0 85.998398 856.0 87.010101 999.0 99.002701 999.0 101.022301 999.0 111.020203 856.0 113.017799 856.0 131.031006 856.0 151.001602 856.0 153.025497 856.0 155.011993 856.0 161.576904 856.0 165.014206 999.0 167.040497 856.0 220.860397 856.0 223.021103 856.0 229.051193 856.0 243.049896 856.0 243.1595 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344793 PEPMASS=393.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.1307 Da; putative annotation: N/A; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:8302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344793 SCANS=23254 51.178398 210.0 53.418701 205.0 56.9268 206.0 59.013302 703.0 59.110401 242.0 61.625198 216.0 65.467102 244.0 66.781303 244.0 71.013397 845.0 71.031898 218.0 71.278503 226.0 71.506599 247.0 73.028999 300.0 76.243698 282.0 83.013496 255.0 85.029297 314.0 87.579697 222.0 87.918198 294.0 89.0242 538.0 91.913101 417.0 99.0084 307.0 101.024399 999.0 125.024399 640.0 134.037399 357.0 146.938797 387.0 161.0457 796.0 169.014603 829.0 190.928696 422.0 192.8741 297.0 193.050201 415.0 193.911606 285.0 212.529297 273.0 228.041702 288.0 347.171814 945.0 348.175415 306.0 389.065613 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344794 PEPMASS=369.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 63.513 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344794 SCANS=23255 128.034103 687.0 143.043106 999.0 179.046799 305.0 197.065002 213.0 272.085602 877.0 288.059387 258.0 306.075714 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344795 PEPMASS=825.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.213 Da; putative annotation: N/A; putative formula: C31H32N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344795 SCANS=23256 71.014397 436.0 78.959602 324.0 85.029602 659.0 87.009399 367.0 101.025101 473.0 113.025101 999.0 124.512497 362.0 161.047195 453.0 172.574402 323.0 200.813599 397.0 718.223328 355.0 825.2771 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344796 PEPMASS=705.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 544.2751 Da; putative annotation: N/A; putative formula: C25H44N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344796 SCANS=23257 55.017799 242.0 55.450901 91.0 57.033699 111.0 59.012901 402.0 59.362801 78.0 60.780998 105.0 67.5634 77.0 69.033699 167.0 70.188202 88.0 70.569702 82.0 71.012802 451.0 73.028397 403.0 75.044098 187.0 79.017899 393.0 83.012901 573.0 85.028503 376.0 85.999901 148.0 87.044197 199.0 89.023399 723.0 97.028702 709.0 99.007797 604.0 101.023399 189.0 109.028999 182.0 111.043999 170.0 113.023598 999.0 114.031197 254.0 115.0392 268.0 117.055099 214.0 125.023399 209.0 125.633499 85.0 128.010605 168.0 136.756607 88.0 139.039398 134.0 141.055206 129.0 143.034698 593.0 157.050201 308.0 159.065201 163.0 172.074295 134.0 173.044403 134.0 187.0616 131.0 193.312393 89.0 219.444702 446.0 303.163513 93.0 307.139893 170.0 421.714294 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344797 PEPMASS=613.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 420.1003 Da; putative annotation: N/A; putative formula: C19H22N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344797 SCANS=23258 65.002296 126.0 65.0028 172.0 65.003304 137.0 71.012199 126.0 71.012802 241.0 71.013397 350.0 71.013901 314.0 71.014503 192.0 72.9925 152.0 72.993103 152.0 85.027603 140.0 85.028397 293.0 85.029099 453.0 85.0298 448.0 85.030602 285.0 85.031303 133.0 91.018402 147.0 91.019302 138.0 95.013802 177.0 95.014702 155.0 99.009102 152.0 113.0215 273.0 113.022697 601.0 113.023804 957.0 113.024902 999.0 113.0261 659.0 113.027199 330.0 123.042198 147.0 123.043503 297.0 123.0448 451.0 123.046097 428.0 123.047401 268.0 167.029602 230.0 167.031693 523.0 167.033707 842.0 167.035797 907.0 167.037796 612.0 167.039902 317.0 175.021805 150.0 175.024002 234.0 175.026199 233.0 175.028397 148.0 182.021301 146.0 182.023697 443.0 182.026001 757.0 182.028305 970.0 182.030594 744.0 182.033005 434.0 182.035294 145.0 193.035294 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344798 PEPMASS=312.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 150.0435 Da; putative annotation: N/A; putative formula: C7H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:20_b1t2_Pbt:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344798 SCANS=23259 91.029297 20.0 114.054802 17.0 116.070801 20.0 118.040001 29.0 132.056107 11.0 160.050995 313.0 161.058701 999.0 162.066605 502.0 195.111801 11.0 240.173096 12.0 250.110107 14.0 268.120605 189.0 268.20459 11.0 312.193115 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344799 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 430.1199 Da; putative annotation: N/A; putative formula: C21H22N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344799 SCANS=23260 56.865299 110.0 72.468399 110.0 74.144699 113.0 134.036102 277.0 135.028595 678.0 149.652298 119.0 193.049606 999.0 196.161606 115.0 200.3013 127.0 217.005798 140.0 311.077606 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344800 PEPMASS=293.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoetharine (delta mass: 55.0133 Da; putative annotation: N/A; putative formula: CHN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg44:scan:7980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344800 SCANS=23261 132.880005 187.0 177.0755 281.0 218.082504 562.0 220.126801 999.0 221.1371 343.0 226.937195 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344801 PEPMASS=309.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 144.0213 Da; putative annotation: N/A; putative formula: C9H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4a-B-CC:scan:6144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344801 SCANS=23262 56.341099 10.0 59.012402 17.0 63.624699 12.0 85.028099 57.0 92.107101 28.0 92.112198 17.0 96.266197 11.0 96.958801 25.0 97.286797 11.0 98.954803 67.0 98.962502 12.0 101.023102 41.0 103.038597 40.0 109.797302 13.0 110.358498 13.0 113.056801 11.0 129.007904 19.0 129.018005 544.0 129.027893 20.0 130.132599 13.0 135.044006 20.0 147.016602 28.0 147.028793 999.0 160.945908 12.0 161.023804 30.0 161.977097 13.0 229.161499 15.0 309.122498 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344802 PEPMASS=321.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 84.0014 Da; putative annotation: N/A; putative formula: C7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344802 SCANS=23263 55.0187 31.0 57.034401 83.0 59.014 99.0 61.0103 175.0 69.034599 286.0 71.013901 671.0 71.050102 88.0 72.992996 44.0 73.029503 161.0 75.008698 109.0 78.959 117.0 79.957397 23.0 81.034599 207.0 83.013901 62.0 84.021599 36.0 85.010201 92.0 85.029602 408.0 87.003304 31.0 87.008797 999.0 91.460297 35.0 95.013802 57.0 96.960197 331.0 96.966103 25.0 96.969597 74.0 97.029503 364.0 99.045097 52.0 101.005302 265.0 103.040001 80.0 111.008904 31.0 113.024597 111.0 115.0037 692.0 115.040001 32.0 129.019699 35.0 133.014496 156.0 143.016296 39.0 143.034698 231.0 145.740799 27.0 157.013901 58.0 159.010605 205.0 159.047302 32.0 175.024796 141.0 187.042603 46.0 191.056702 30.0 205.034302 30.0 205.052704 376.0 217.035294 154.0 223.046097 31.0 275.007812 33.0 321.063599 930.0 321.097107 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344803 PEPMASS=485.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclocurcumin (delta mass: 118.3813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S051:scan:6813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344803 SCANS=23264 103.003098 34.0 134.034195 118.0 191.048294 141.0 218.051102 301.0 225.086197 76.0 267.099609 167.0 287.075592 230.0 321.088806 183.0 353.026001 128.0 367.110291 999.0 369.115601 291.0 484.113403 448.0 485.041687 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344804 PEPMASS=587.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 84.0232 Da; putative annotation: N/A; putative formula: C3H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_16_HILICneg:scan:14258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344804 SCANS=23265 59.014 492.0 60.478901 274.0 86.984901 287.0 89.024597 523.0 101.024696 513.0 103.065804 300.0 113.024803 929.0 161.046707 999.0 179.054901 384.0 188.239105 336.0 383.124512 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344805 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 532.1657 Da; putative annotation: N/A; putative formula: C23H29N6O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344805 SCANS=23266 58.029099 204.0 58.689098 245.0 59.012501 254.0 61.509201 218.0 71.012497 251.0 74.347397 186.0 85.028503 239.0 89.0233 354.0 101.023399 475.0 102.9161 194.0 104.508003 182.0 113.0233 312.0 131.033905 205.0 136.590393 208.0 149.520004 194.0 152.412292 186.0 154.740494 199.0 157.197495 195.0 161.044495 308.0 164.9039 194.0 170.045105 242.0 183.105194 195.0 193.071198 496.0 220.906799 547.0 220.922897 999.0 220.934692 366.0 220.944199 395.0 220.953903 445.0 234.115494 268.0 266.362701 232.0 306.5159 206.0 333.571014 210.0 355.125 376.0 370.439301 206.0 385.260315 226.0 476.489197 220.0 478.056885 199.0 649.373413 239.0 679.230591 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344806 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 46.0198 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S3_W1:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344806 SCANS=23267 66.034798 761.0 80.9189 163.0 100.024696 393.0 110.0634 127.0 122.059402 133.0 126.093002 271.0 150.057098 999.0 168.066101 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344807 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 59.0258 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344807 SCANS=23268 57.753399 24.0 59.013699 999.0 59.015598 61.0 69.987099 20.0 71.013802 367.0 71.844299 17.0 72.993202 20.0 73.029503 47.0 83.013901 20.0 85.029503 92.0 87.008797 21.0 87.045197 27.0 89.024399 421.0 93.151199 18.0 94.516197 20.0 95.013901 43.0 96.4804 16.0 99.045197 42.0 101.024399 264.0 113.024498 185.0 117.055801 115.0 119.035004 305.0 131.0354 44.0 143.035294 23.0 147.903397 36.0 147.912506 55.0 147.922501 66.0 147.931396 41.0 147.940796 37.0 149.0457 27.0 149.860703 18.0 173.497192 26.0 179.041595 19.0 179.056396 33.0 179.251602 19.0 183.382904 17.0 202.078796 760.0 202.095993 160.0 202.100601 108.0 202.113907 34.0 279.090912 34.0 279.108612 523.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344808 PEPMASS=541.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 360.105 Da; putative annotation: N/A; putative formula: C28H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:5019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344808 SCANS=23269 59.013199 71.0 71.013397 91.0 72.992798 16.0 85.029198 14.0 89.024101 108.0 101.0243 94.0 113.024498 58.0 119.035004 53.0 153.055801 23.0 179.034393 20.0 359.098297 999.0 541.177917 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344809 PEPMASS=477.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 120.0386 Da; putative annotation: N/A; putative formula: H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344809 SCANS=23270 55.674702 78.0 59.014099 227.0 71.014099 122.0 73.328697 71.0 91.0215 74.0 95.764 79.0 95.825302 73.0 101.024597 97.0 113.025703 101.0 167.035706 234.0 209.046204 368.0 236.974197 88.0 239.059006 153.0 247.015396 109.0 272.847412 73.0 315.087708 280.0 327.088104 106.0 357.099915 949.0 387.107513 999.0 391.109985 410.0 433.117401 83.0 441.139313 208.0 477.215607 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344810 PEPMASS=465.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yaequinolon (delta mass: 17.0188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:6462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344810 SCANS=23271 130.089294 176.0 207.077103 222.0 314.206085 182.0 334.126312 376.0 353.108612 290.0 430.201813 640.0 447.210205 435.0 465.205505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344811 PEPMASS=452.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 203.8508 Da; putative annotation: N/A; putative formula: CH2P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_Blank02:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344811 SCANS=23272 112.980698 733.0 112.985703 980.0 112.987396 999.0 112.989098 866.0 113.855598 228.0 137.317795 95.0 137.511505 95.0 154.975006 952.0 180.9702 305.0 180.972305 647.0 248.961304 676.0 249.081604 200.0 249.962708 761.0 250.246597 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344812 PEPMASS=391.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 198.0683 Da; putative annotation: N/A; putative formula: C13H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344812 SCANS=23273 57.033401 58.0 59.012501 127.0 71.012497 118.0 72.991501 35.0 75.007301 67.0 85.028099 217.0 85.561096 31.0 87.007301 99.0 90.204002 35.0 95.012802 53.0 99.008003 82.0 113.023102 224.0 113.691803 46.0 159.0289 95.0 173.059494 87.0 177.017899 58.0 184.096802 54.0 192.042007 788.0 193.049805 674.0 200.047607 98.0 215.070801 999.0 215.0914 67.0 239.123993 37.0 247.023102 109.0 391.062897 273.0 391.106201 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344813 PEPMASS=639.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 430.1448 Da; putative annotation: N/A; putative formula: C19H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096850_n:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344813 SCANS=23274 53.837002 126.0 54.2029 137.0 54.786701 129.0 59.012501 825.0 67.670898 162.0 71.012299 820.0 77.5196 153.0 84.860703 155.0 85.028198 173.0 87.042801 153.0 88.238998 171.0 88.472198 152.0 89.023003 999.0 90.103798 154.0 99.007401 325.0 101.023201 365.0 113.023003 754.0 119.0336 420.0 125.022903 328.0 131.033905 480.0 131.070099 920.0 143.034195 223.0 177.817505 162.0 191.057205 356.0 366.707489 189.0 417.994293 203.0 546.506226 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344814 PEPMASS=623.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 282.2573 Da; putative annotation: N/A; putative formula: C18H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097148_n:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344814 SCANS=23275 54.059799 80.0 54.687599 83.0 59.012299 220.0 60.162601 84.0 60.285198 89.0 61.277802 79.0 71.012199 303.0 78.041801 92.0 83.441803 108.0 85.027802 109.0 89.023003 111.0 101.022797 265.0 113.023102 152.0 165.752594 121.0 238.636795 100.0 244.939896 100.0 294.266693 118.0 299.259705 493.0 313.239288 152.0 313.279388 108.0 338.998688 112.0 371.318207 137.0 419.694611 107.0 461.311707 505.0 623.367371 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344815 PEPMASS=287.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 94.0177 Da; putative annotation: URACIL; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344815 SCANS=23276 52.698002 28.0 59.012402 52.0 60.0191 30.0 70.556297 27.0 71.012497 167.0 71.042198 27.0 74.799896 28.0 78.957497 77.0 79.956001 37.0 93.044403 48.0 95.012901 30.0 96.958801 293.0 98.8116 32.0 100.002502 52.0 103.002098 49.0 109.039299 113.0 110.023399 96.0 111.011597 62.0 111.0187 999.0 111.026497 44.0 124.014099 55.0 135.176895 35.0 137.0345 120.0 155.044907 172.0 167.019897 445.0 195.838898 31.0 207.011795 45.0 207.051102 250.0 210.991699 36.0 287.045105 189.0 287.089294 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344816 PEPMASS=164.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABITOL (delta mass: 13.0035 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D198_NEG:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344816 SCANS=23277 59.083302 238.0 66.2211 213.0 66.8237 216.0 69.320503 195.0 69.601501 210.0 69.728798 221.0 71.013397 333.0 72.044899 250.0 75.305496 210.0 76.864799 208.0 83.730499 234.0 92.050102 444.0 93.034203 540.0 101.023903 303.0 102.027199 522.0 107.301003 248.0 107.615402 235.0 118.414902 227.0 120.0448 662.0 127.570801 236.0 133.047302 253.0 148.751205 235.0 148.794205 226.0 148.807404 195.0 155.983093 230.0 163.838806 999.0 164.064407 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344817 PEPMASS=1401.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1222.5301 Da; putative annotation: N/A; putative formula: C60H86N8O11S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3117:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344817 SCANS=23278 85.0299 342.0 87.009697 275.0 89.023598 366.0 99.011703 214.0 101.025803 651.0 103.0466 128.0 109.030403 177.0 113.026703 999.0 115.039001 129.0 119.036003 293.0 125.023399 299.0 127.037201 353.0 139.0345 151.0 143.038498 576.0 155.031296 154.0 161.045197 332.0 163.060104 567.0 167.041794 160.0 179.056 135.0 205.072495 347.0 211.066498 140.0 231.079697 145.0 247.086105 339.0 271.082214 144.0 381.22879 127.0 527.283325 126.0 561.289612 181.0 689.352722 191.0 707.336914 180.0 835.401184 258.0 853.409729 288.0 854.401001 151.0 963.43573 131.0 981.457581 264.0 1023.4505 163.0 1065.478638 216.0 1083.481567 129.0 1107.464844 209.0 1125.517822 119.0 1151.519287 140.0 1194.562378 141.0 1211.538452 182.0 1253.545044 287.0 1254.542969 115.0 1295.58606 176.0 1296.554199 137.0 1313.571655 178.0 1314.573242 211.0 1355.587891 644.0 1356.58374 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344818 PEPMASS=286.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 93.9372 Da; putative annotation: N/A; putative formula: O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S1-0803-NEG:scan:4270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344818 SCANS=23279 59.014198 999.0 72.993797 494.0 85.0299 533.0 95.015404 141.0 110.935402 228.0 110.9431 913.0 113.021797 538.0 113.028702 607.0 115.001198 155.0 117.017799 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344819 PEPMASS=931.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 623.4657 Da; putative annotation: N/A; putative formula: C38H61N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-GM_n:scan:4657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344819 SCANS=23280 78.958397 71.0 83.013 109.0 84.044296 36.0 87.007896 999.0 88.010902 40.0 89.023804 112.0 100.039902 34.0 101.023598 151.0 109.028702 46.0 112.039299 58.0 113.023697 143.0 119.0345 83.0 126.055298 77.0 138.055405 66.0 142.0504 161.0 150.055206 44.0 154.0504 219.0 166.600006 36.0 168.066299 60.0 170.045807 102.0 179.055801 49.0 180.065994 57.0 209.905502 35.0 249.423096 38.0 265.254211 84.0 290.087891 934.0 291.091187 105.0 303.233887 40.0 305.05011 97.0 327.970612 34.0 401.246613 326.0 419.258087 55.0 581.180481 69.0 592.564392 42.0 848.083374 46.0 912.537476 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344820 PEPMASS=575.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 72.0195 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344820 SCANS=23281 59.012798 99.0 71.012703 73.0 75.743202 49.0 89.0233 234.0 101.0233 138.0 113.023399 152.0 114.817596 69.0 128.034393 252.0 131.033798 172.0 149.045303 69.0 176.103195 58.0 185.055893 58.0 222.143707 83.0 317.146698 999.0 317.185791 114.0 389.166687 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344821 PEPMASS=535.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 356.2925 Da; putative annotation: N/A; putative formula: C21H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:12528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344821 SCANS=23282 53.669102 152.0 55.2113 183.0 55.401001 165.0 59.013199 466.0 59.034401 151.0 61.987701 180.0 68.539803 151.0 70.656998 143.0 71.013199 700.0 73.0289 238.0 77.667603 162.0 81.6511 159.0 85.029099 488.0 89.024002 335.0 100.605698 172.0 101.0242 999.0 112.985497 603.0 113.0243 290.0 132.1297 185.0 161.045197 337.0 164.600403 233.0 212.357407 211.0 217.6884 252.0 281.770813 184.0 369.404907 221.0 491.358093 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344822 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 192.1157 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_081:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344822 SCANS=23283 57.033501 782.0 59.012798 999.0 71.013298 262.0 71.049301 297.0 72.992302 443.0 73.028198 561.0 79.957397 185.0 80.420898 164.0 83.049103 345.0 85.028397 398.0 87.0075 614.0 87.044197 403.0 89.023697 216.0 95.049103 235.0 96.959297 232.0 97.028801 229.0 97.064499 324.0 99.006897 193.0 99.044601 173.0 109.064903 306.0 111.007698 208.0 111.044296 236.0 111.079697 180.0 113.022903 436.0 113.058701 242.0 121.063698 207.0 123.042603 177.0 123.080399 276.0 125.060303 333.0 135.080795 258.0 139.074707 281.0 149.094406 202.0 151.112396 273.0 161.097794 188.0 165.091202 197.0 191.106201 239.0 219.174805 421.0 237.187302 250.0 263.163696 321.0 281.17099 271.0 325.168091 216.0 369.169189 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344823 PEPMASS=366.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 202.025 Da; putative annotation: N/A; putative formula: C5H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:47_b2t4_Pbt:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344823 SCANS=23284 59.435101 22.0 60.605598 23.0 61.473598 22.0 61.688099 22.0 71.225998 21.0 75.029602 22.0 80.776703 23.0 99.248901 26.0 100.5485 22.0 106.041603 24.0 112.570396 26.0 123.0924 24.0 130.086197 43.0 135.0448 72.0 146.3396 27.0 147.0448 178.0 156.226501 23.0 164.070999 999.0 209.097305 44.0 225.092194 81.0 298.110596 127.0 302.079803 177.0 320.090393 967.0 338.089294 86.0 366.083191 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344824 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 90.0472 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344824 SCANS=23285 57.033501 364.0 59.013 694.0 71.012802 403.0 72.992104 899.0 73.028503 781.0 75.007797 741.0 81.0336 276.0 83.013 174.0 83.049202 251.0 85.028603 631.0 87.007797 562.0 87.0439 233.0 89.023399 267.0 95.049301 261.0 97.028297 509.0 99.007797 255.0 99.044098 497.0 101.023201 359.0 107.048698 200.0 109.028702 302.0 111.044197 456.0 113.023399 481.0 113.0597 193.0 115.038803 296.0 121.065002 194.0 123.044296 325.0 123.081299 160.0 125.023499 178.0 125.060204 330.0 127.039101 299.0 135.044098 280.0 137.059799 464.0 139.074905 173.0 141.054901 355.0 143.034103 167.0 151.039703 178.0 151.075897 185.0 153.054703 301.0 163.076202 284.0 167.070602 282.0 175.076202 206.0 179.069901 168.0 193.086197 193.0 195.065399 230.0 205.087204 180.0 219.605392 999.0 395.128601 214.0 399.124603 215.0 431.137512 653.0 431.189789 629.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344825 PEPMASS=367.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 188.0493 Da; putative annotation: N/A; putative formula: C12H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P29:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344825 SCANS=23286 101.0252 541.0 113.018898 479.0 113.024002 877.0 131.051804 613.0 143.035995 667.0 145.0345 508.0 162.049805 596.0 164.0728 390.0 169.035294 642.0 187.036606 575.0 187.038803 634.0 187.040894 621.0 187.043106 399.0 187.043106 554.0 187.043106 583.0 205.055496 495.0 232.060104 348.0 235.020203 432.0 247.058304 995.0 247.063293 588.0 247.063293 684.0 247.065796 785.0 248.068405 609.0 277.065186 642.0 277.075806 483.0 279.05249 550.0 289.076385 332.0 307.084991 625.0 307.087708 562.0 307.087708 693.0 311.615295 269.0 321.006104 411.0 321.034607 516.0 367.082886 353.0 367.082886 420.0 367.085999 466.0 367.101196 248.0 367.101196 999.0 367.104309 437.0 367.104309 504.0 367.104309 600.0 367.104309 831.0 367.1073 432.0 367.1073 554.0 367.110291 285.0 367.110291 466.0 367.110291 819.0 367.113403 319.0 367.113403 332.0 367.113403 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344826 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 76.0213 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344826 SCANS=23287 54.2435 64.0 56.348 66.0 59.0131 230.0 59.670399 64.0 65.589798 66.0 68.097298 69.0 72.693604 60.0 73.289703 61.0 76.015099 63.0 76.7491 63.0 83.299103 66.0 89.024002 334.0 89.026604 80.0 93.034302 362.0 101.0242 592.0 101.448402 70.0 106.056801 79.0 109.205704 71.0 111.008797 205.0 111.045097 283.0 119.034897 818.0 133.014206 204.0 155.035004 102.0 169.5298 80.0 172.186096 73.0 173.045395 999.0 174.049301 83.0 191.056793 111.0 272.590088 84.0 301.670502 77.0 307.553406 74.0 342.252686 91.0 359.966003 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344827 PEPMASS=463.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 94.0333 Da; putative annotation: N/A; putative formula: C6H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344827 SCANS=23288 59.012901 999.0 60.171001 239.0 68.035004 236.0 71.012901 466.0 72.992203 620.0 73.028603 297.0 74.475502 288.0 79.956596 424.0 80.964401 623.0 83.949501 233.0 85.028702 825.0 86.024101 235.0 87.007797 578.0 89.575996 243.0 96.959099 928.0 98.094597 263.0 99.007896 485.0 100.039398 353.0 107.0494 243.0 110.023804 271.0 111.044502 244.0 112.039597 331.0 113.023598 470.0 116.927902 612.0 123.044502 359.0 124.039597 394.0 129.0186 268.0 134.815506 245.0 139.917496 241.0 143.034195 286.0 150.055405 401.0 153.147003 265.0 159.080994 282.0 161.060303 262.0 161.096695 265.0 165.055496 258.0 165.066498 257.0 170.044998 241.0 173.096695 256.0 187.075897 296.0 210.052399 478.0 210.062698 503.0 227.106796 382.0 229.123001 290.0 259.983185 252.0 271.098694 290.0 303.506714 417.0 315.124695 287.0 420.14209 314.0 421.116089 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344828 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 87.0079 Da; putative annotation: N/A; putative formula: CHN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P75:scan:21889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344828 SCANS=23289 130.009705 654.0 153.523499 362.0 154.948303 356.0 169.053802 748.0 169.055893 356.0 170.003494 514.0 170.032501 532.0 170.268799 222.0 170.592407 146.0 170.679596 280.0 172.039902 724.0 172.137894 467.0 173.998398 584.0 173.998398 730.0 185.003601 561.0 185.012299 596.0 185.016602 58.0 185.479401 315.0 185.901596 234.0 186.038193 537.0 187.954697 58.0 211.030304 660.0 213.038696 970.0 213.0457 275.0 215.026306 514.0 255.008606 719.0 255.021301 310.0 257.022186 397.0 257.027313 164.0 257.035004 485.0 257.035004 561.0 257.037506 234.0 257.037506 310.0 257.037506 374.0 257.037506 771.0 257.037506 999.0 257.0401 339.0 257.0401 397.0 257.052795 368.0 257.055389 421.0 257.180206 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344829 PEPMASS=340.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 146.1104 Da; putative annotation: N/A; putative formula: C11H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344829 SCANS=23290 51.4585 18.0 55.513699 21.0 58.401001 22.0 59.012901 409.0 59.015701 30.0 63.390999 25.0 71.013 253.0 72.992302 53.0 73.028702 24.0 74.024002 94.0 85.0289 106.0 89.023903 192.0 95.067902 27.0 99.925499 74.0 101.024399 75.0 101.590202 23.0 109.029404 30.0 115.920898 53.0 140.071899 64.0 143.107407 452.0 156.139008 552.0 194.103302 251.0 198.149597 37.0 240.160095 80.0 242.175995 52.0 252.386703 29.0 302.197906 71.0 320.207886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344830 PEPMASS=175.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 22.9801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344830 SCANS=23291 76.019501 140.0 79.957603 142.0 104.014503 104.0 106.066498 433.0 130.992905 131.0 134.025208 297.0 134.061493 999.0 141.988403 109.0 163.028305 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344831 PEPMASS=206.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 27.0002 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:5347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344831 SCANS=23292 59.014 12.0 79.957603 186.0 80.965401 180.0 81.9534 17.0 107.037903 12.0 113.021202 25.0 123.082001 15.0 135.033203 22.0 135.045807 16.0 143.011902 56.0 161.022598 12.0 163.018097 404.0 163.051804 30.0 163.076996 70.0 163.088104 63.0 163.113205 27.0 164.059601 34.0 165.092804 10.0 179.083099 999.0 187.018402 12.0 187.078003 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344832 PEPMASS=311.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 118.0418 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344832 SCANS=23293 52.999699 81.0 59.013599 119.0 63.147202 102.0 67.237198 99.0 68.973503 109.0 72.992897 228.0 85.029404 184.0 92.062202 107.0 103.003098 142.0 113.024498 703.0 114.555199 113.0 131.035004 143.0 141.1828 107.0 193.035202 999.0 231.067001 267.0 243.135101 132.0 311.116486 142.0 311.151215 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344833 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344833 SCANS=23294 59.013302 328.0 68.110199 310.0 71.013496 220.0 72.992798 77.0 73.029297 126.0 75.008499 66.0 80.965103 190.0 83.013702 72.0 85.029404 364.0 87.008698 999.0 89.024399 198.0 96.875 90.0 97.029701 88.0 99.045403 74.0 101.024597 212.0 107.0504 74.0 109.029701 69.0 111.009003 96.0 113.024498 166.0 123.045403 79.0 124.040497 90.0 127.040199 78.0 129.019501 282.0 129.056 67.0 131.035202 72.0 143.035004 162.0 163.061295 229.0 177.019806 84.0 177.056107 126.0 177.076797 285.0 178.087296 146.0 179.082901 71.0 203.071793 78.0 203.082993 72.0 203.119202 88.0 221.046005 77.0 221.093506 184.0 221.129807 125.0 223.072601 70.0 247.109406 150.0 263.114197 79.0 265.036102 79.0 265.071198 179.0 265.083313 202.0 265.119904 350.0 309.027588 215.0 309.061493 143.0 309.075012 181.0 309.107391 670.0 309.12149 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344834 PEPMASS=589.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 113.9923 Da; putative annotation: N/A; putative formula: H-2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344834 SCANS=23295 59.012299 408.0 69.0112 68.0 71.012299 283.0 73.028099 82.0 74.428497 72.0 85.027702 87.0 89.023003 311.0 101.023003 460.0 112.9841 224.0 113.023102 218.0 117.535896 72.0 119.033401 139.0 222.728806 70.0 232.415802 79.0 270.557098 74.0 341.1409 122.0 344.127106 101.0 359.150208 999.0 381.13089 385.0 443.282501 77.0 521.203674 558.0 543.185913 137.0 575.60968 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344835 PEPMASS=326.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 147.0539 Da; putative annotation: N/A; putative formula: C6H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D89_NEG:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344835 SCANS=23296 66.034302 11.0 70.029198 15.0 71.013298 98.0 73.028999 15.0 74.024101 19.0 82.029198 12.0 84.044899 35.0 85.028702 26.0 89.023903 71.0 91.054703 76.0 94.029198 97.0 98.024101 19.0 101.023804 66.0 104.034698 13.0 105.0186 32.0 105.070099 16.0 109.0289 20.0 116.034401 50.0 116.049896 22.0 117.070297 87.0 118.065498 350.0 119.033897 22.0 119.0494 93.0 124.039597 14.0 132.0811 18.0 141.070099 74.0 142.065201 21.0 144.080994 811.0 146.044998 330.0 147.044296 49.0 148.799805 11.0 149.053497 11.0 149.059906 167.0 156.080994 26.0 158.096603 91.0 159.080505 18.0 160.075897 14.0 162.091293 23.0 164.070801 125.0 166.065201 26.0 168.080902 103.0 172.075897 23.0 173.4702 17.0 174.091599 112.0 186.0914 999.0 204.101898 16.0 206.081299 984.0 228.102707 39.0 282.133392 209.0 326.122711 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344836 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 89.9951 Da; putative annotation: N/A; putative formula: C2H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344836 SCANS=23297 55.017799 337.0 57.002102 108.0 57.0355 307.0 59.014301 661.0 71.014603 40.0 72.991898 61.0 73.028702 82.0 75.010696 207.0 85.028999 800.0 101.0252 288.0 111.009102 352.0 115.044403 205.0 129.019806 760.0 135.010498 111.0 135.026794 111.0 143.038895 171.0 147.026901 406.0 179.119202 256.0 205.035202 992.0 222.367798 285.0 223.045303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344837 PEPMASS=337.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 168.9361 Da; putative annotation: N/A; putative formula: H2N3O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344837 SCANS=23298 78.918701 706.0 80.916901 76.0 108.045799 56.0 111.016998 24.0 113.026199 41.0 121.053902 157.0 122.060303 438.0 135.031097 85.0 138.055298 231.0 150.055801 999.0 166.051193 327.0 168.066803 964.0 168.088303 50.0 169.097198 170.0 177.046997 41.0 187.088303 32.0 249.135803 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344838 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 144.0571 Da; putative annotation: N/A; putative formula: C10H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F1:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344838 SCANS=23299 59.0131 367.0 65.718201 190.0 71.013298 305.0 73.0289 264.0 85.007202 264.0 85.0289 371.0 89.024002 275.0 101.0242 613.0 139.420105 255.0 161.061096 437.0 165.092194 901.0 171.103607 378.0 327.145599 506.0 459.1875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344839 PEPMASS=518.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 339.1474 Da; putative annotation: N/A; putative formula: C13H29N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G3:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344839 SCANS=23300 54.07 147.0 58.2696 159.0 59.013401 280.0 69.244598 200.0 71.013199 350.0 75.699501 177.0 85.929703 176.0 89.024101 284.0 91.918198 374.0 100.709198 192.0 101.024399 645.0 109.043503 228.0 113.025101 245.0 124.310402 194.0 142.294403 187.0 161.046997 242.0 233.744202 204.0 290.152405 200.0 292.141998 259.0 313.14389 999.0 475.199493 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344840 PEPMASS=421.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 242.0364 Da; putative annotation: N/A; putative formula: C9H10N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:3578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344840 SCANS=23301 44.995399 223.0 59.012001 335.0 71.010498 446.0 73.029602 112.0 80.919502 112.0 81.507202 96.0 85.0298 335.0 87.003098 335.0 89.020302 728.0 95.007698 96.0 97.025101 112.0 99.009201 96.0 100.0411 96.0 101.023201 223.0 104.255203 96.0 105.0243 96.0 111.006401 112.0 113.026199 999.0 119.034103 446.0 126.988701 112.0 129.003204 112.0 131.036804 112.0 141.017197 112.0 147.029495 223.0 149.042099 112.0 153.012604 112.0 155.020004 112.0 159.031693 112.0 161.051407 223.0 164.998993 112.0 174.993393 112.0 179.052795 335.0 181.000702 112.0 200.024002 112.0 201.037003 112.0 211.0215 112.0 213.020798 112.0 225.058395 112.0 255.030899 96.0 261.047089 112.0 263.756195 96.0 271.034088 112.0 273.053009 223.0 295.043488 96.0 301.045898 223.0 315.060394 96.0 316.989105 96.0 339.330902 96.0 362.963287 112.0 421.309814 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344841 PEPMASS=292.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 140.0107 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344841 SCANS=23302 78.966698 48.0 82.028297 205.0 93.033203 77.0 98.0233 61.0 100.039001 23.0 107.048897 21.0 110.023399 424.0 111.031601 29.0 113.023003 129.0 119.049103 36.0 121.028 50.0 123.043999 26.0 126.018501 22.0 128.033997 37.0 133.028397 53.0 133.052094 132.0 134.059906 999.0 135.044296 30.0 138.031097 20.0 142.049805 43.0 145.064697 24.0 147.0439 58.0 148.039505 25.0 154.013504 20.0 162.054398 31.0 164.070602 82.0 172.039398 29.0 173.059601 40.0 177.054794 30.0 180.065796 20.0 184.075699 41.0 186.0401 90.0 186.091293 24.0 188.070297 38.0 202.086899 39.0 204.066193 24.0 204.101807 37.0 206.044403 37.0 207.028595 27.0 216.066299 198.0 230.081802 39.0 246.076996 117.0 248.055603 28.0 248.092896 95.0 250.072296 49.0 251.055206 33.0 274.072113 45.0 292.053711 107.0 292.083588 117.0 292.119904 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344842 PEPMASS=611.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 420.1673 Da; putative annotation: N/A; putative formula: C21H16N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089834:MS30_20190912_Patric_08:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344842 SCANS=23303 59.011902 397.0 66.738899 44.0 71.0121 357.0 73.027603 52.0 80.060097 41.0 89.022697 434.0 96.481598 39.0 101.022903 313.0 103.237099 44.0 108.943398 39.0 109.969704 38.0 113.022598 87.0 131.034302 51.0 131.249298 46.0 134.3508 37.0 139.748398 37.0 149.044296 60.0 160.864197 45.0 185.818405 39.0 191.055603 999.0 202.611298 43.0 235.501007 47.0 311.463715 45.0 365.172913 268.0 407.182312 71.0 554.942627 45.0 560.772217 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344843 PEPMASS=555.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 226.0847 Da; putative annotation: N/A; putative formula: C4H14N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344843 SCANS=23304 65.305801 24.0 73.402901 25.0 84.512901 23.0 95.578201 24.0 109.0289 55.0 120.710701 28.0 122.0364 51.0 123.044197 34.0 133.029007 29.0 135.044296 60.0 137.023605 61.0 147.044907 37.0 149.023605 184.0 149.060501 67.0 150.031403 518.0 151.039597 86.0 160.051804 45.0 163.039597 51.0 164.047195 148.0 165.039093 42.0 165.054993 999.0 175.076294 76.0 177.055405 65.0 178.063004 35.0 179.071396 64.0 180.042496 46.0 181.050598 25.0 195.066101 300.0 218.412506 190.0 285.0755 35.0 299.092987 39.0 303.155914 45.0 313.108093 39.0 315.124908 53.0 328.097412 35.0 329.139496 323.0 335.102509 28.0 341.102814 66.0 343.264404 26.0 345.13681 28.0 357.099609 44.0 361.16861 25.0 373.132294 35.0 428.964996 26.0 456.1073 31.0 477.193909 129.0 492.186188 31.0 507.204987 400.0 510.525787 30.0 555.182129 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344844 PEPMASS=222.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 59.0375 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:QC3_1:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344844 SCANS=23305 57.5438 102.0 58.029598 212.0 59.013599 999.0 60.069 122.0 60.2178 113.0 61.478199 116.0 62.9436 116.0 71.013901 501.0 75.646301 119.0 75.793098 118.0 91.972504 162.0 91.977203 245.0 100.041397 196.0 107.563698 112.0 114.057297 244.0 126.057198 155.0 178.121399 125.0 222.098602 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344845 PEPMASS=260.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 58.0398 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344845 SCANS=23306 61.988201 16.0 62.019001 12.0 63.9063 12.0 65.186798 12.0 70.639198 10.0 80.208397 14.0 92.487503 11.0 97.301498 14.0 100.010803 12.0 100.879097 11.0 107.670097 12.0 128.035294 94.0 129.038498 90.0 130.087494 28.0 131.090698 38.0 152.541504 11.0 152.574295 14.0 186.757095 12.0 188.691406 12.0 198.921494 12.0 202.078705 999.0 203.082108 135.0 221.842407 39.0 223.839005 23.0 236.337006 12.0 242.121796 44.0 246.0979 11.0 246.288101 12.0 260.134308 67.0 260.504608 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344846 PEPMASS=200.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 7.9965 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:5028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344846 SCANS=23307 48.2537 38.0 59.280701 38.0 68.660896 39.0 75.022797 38.0 84.812202 39.0 103.717102 40.0 112.006798 65.0 126.010696 38.0 128.024704 600.0 130.017303 184.0 131.013901 70.0 132.702606 35.0 141.006607 33.0 156.013702 728.0 156.019806 999.0 158.034393 41.0 174.024307 997.0 190.668701 35.0 195.953796 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344847 PEPMASS=200.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 58.1772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344847 SCANS=23308 142.004807 999.0 156.166107 219.0 182.294998 698.0 183.085205 340.0 199.202606 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344848 PEPMASS=471.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 294.1834 Da; putative annotation: N/A; putative formula: C12H23N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344848 SCANS=23309 57.033501 124.0 59.012798 104.0 68.997398 45.0 69.033501 111.0 71.012802 163.0 71.049103 40.0 72.991997 269.0 73.028397 160.0 75.007896 87.0 83.012802 63.0 83.049004 69.0 85.023102 31.0 85.028503 402.0 87.007599 241.0 87.044098 135.0 89.023399 30.0 95.012802 145.0 97.028397 179.0 99.007599 466.0 99.044197 160.0 101.0233 71.0 101.059196 42.0 109.064796 43.0 111.0075 53.0 111.043999 60.0 112.9842 60.0 113.023399 408.0 114.026802 42.0 116.010101 44.0 123.008102 86.0 125.023399 34.0 131.070206 87.0 140.010406 82.0 141.018402 999.0 141.031296 32.0 142.021698 65.0 151.038605 47.0 159.028702 91.0 163.038895 34.0 209.154007 46.0 219.569 79.0 237.149399 30.0 267.161804 35.0 279.066711 32.0 306.039001 32.0 311.186615 947.0 312.189789 223.0 351.181091 44.0 453.214111 44.0 471.236298 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344849 PEPMASS=683.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 180.017 Da; putative annotation: N/A; putative formula: C7H4N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344849 SCANS=23310 71.014099 189.0 83.014603 12.0 85.030197 169.0 86.025597 19.0 87.009399 17.0 89.025101 170.0 95.014801 148.0 99.009804 16.0 100.041298 16.0 101.025497 96.0 110.025803 30.0 113.025803 999.0 119.036102 34.0 127.051804 118.0 139.052094 14.0 143.034607 66.0 151.051102 15.0 161.044693 357.0 169.060593 148.0 179.054306 318.0 181.060303 40.0 203.048096 12.0 221.066299 16.0 253.083801 12.0 271.094788 41.0 409.146393 95.0 451.157715 261.0 485.145905 566.0 647.204895 33.0 683.175781 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344850 PEPMASS=959.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 456.1456 Da; putative annotation: N/A; putative formula: C15H31N4O6P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:4023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344850 SCANS=23311 161.046494 463.0 311.095886 236.0 341.098389 157.0 473.148712 463.0 515.163208 193.0 557.179993 287.0 575.175781 29.0 635.203979 690.0 677.212708 713.0 719.219971 424.0 737.246399 364.0 779.24823 153.0 797.230774 206.0 797.259521 137.0 839.276123 899.0 839.331482 35.0 881.274719 488.0 881.31073 36.0 899.304199 256.0 958.931519 151.0 959.262573 113.0 959.307373 999.0 959.349182 358.0 959.403076 829.0 959.495117 75.0 959.523376 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344851 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344851 SCANS=23312 59.016201 109.0 59.0219 24.0 71.017403 40.0 87.008003 103.0 89.024101 157.0 89.039101 45.0 113.0271 101.0 119.034798 34.0 131.070496 999.0 161.043793 40.0 162.053696 40.0 179.058105 42.0 221.068604 317.0 293.115906 27.0 455.169586 236.0 455.189789 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344852 PEPMASS=292.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 72.0173 Da; putative annotation: N/A; putative formula: C2H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344852 SCANS=23313 55.0261 36.0 57.0369 56.0 59.015999 986.0 59.037201 112.0 71.013397 224.0 71.026497 82.0 73.0317 193.0 83.013603 220.0 85.031601 216.0 101.023499 324.0 111.043297 68.0 113.028503 103.0 126.093697 36.0 130.086594 999.0 152.010605 20.0 156.011993 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344853 PEPMASS=195.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 42.9283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_1_C18neg:scan:3667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344853 SCANS=23314 51.463902 11.0 52.6511 10.0 56.0126 29.0 59.012402 16.0 59.111 10.0 79.955803 232.0 80.963699 61.0 81.032997 21.0 81.951599 23.0 83.1548 14.0 93.033203 12.0 97.390297 11.0 97.561897 12.0 121.028 12.0 132.044006 664.0 133.047607 59.0 134.059692 999.0 135.043701 170.0 135.063202 98.0 136.047104 24.0 137.059692 22.0 138.030594 32.0 139.075104 19.0 146.961197 17.0 148.038498 12.0 165.054092 14.0 178.034195 27.0 178.049896 551.0 179.034607 18.0 179.053299 68.0 193.049606 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344854 PEPMASS=706.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 365.105 Da; putative annotation: N/A; putative formula: C24H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_3:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344854 SCANS=23315 101.0243 183.0 119.032997 74.0 161.045395 231.0 179.055099 91.0 179.062195 365.0 221.063797 676.0 221.070206 101.0 341.10791 252.0 383.115906 178.0 441.122498 191.0 485.151611 200.0 515.155823 516.0 515.676575 103.0 545.170715 690.0 596.18689 999.0 596.677673 111.0 646.196472 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344855 PEPMASS=380.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 184.0335 Da; putative annotation: N/A; putative formula: C6H9N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:3806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344855 SCANS=23316 79.957603 35.0 122.037903 30.0 134.061798 262.0 135.065002 212.0 178.051895 999.0 179.055298 936.0 300.162292 386.0 380.095886 200.0 380.119812 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344856 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344856 SCANS=23317 57.034199 301.0 59.013401 394.0 64.973198 21.0 67.018501 91.0 69.034203 107.0 70.037804 37.0 71.013496 635.0 71.050003 32.0 72.992798 88.0 73.029099 243.0 81.034203 85.0 83.049896 57.0 85.029099 511.0 87.0084 391.0 87.0448 168.0 95.050201 68.0 97.028999 85.0 97.066002 48.0 99.0448 299.0 100.016197 999.0 101.060303 29.0 102.055397 62.0 103.003304 498.0 103.059601 30.0 109.065804 27.0 111.044502 96.0 111.0811 62.0 112.016098 266.0 112.040398 55.0 113.0242 21.0 113.043404 79.0 113.060204 153.0 115.039497 512.0 116.928299 33.0 122.634903 27.0 123.044701 136.0 125.023903 31.0 125.060402 76.0 127.039398 107.0 129.018707 21.0 129.055298 24.0 137.060501 27.0 143.0354 24.0 152.429794 23.0 153.056595 24.0 155.070694 42.0 169.050003 32.0 199.464401 24.0 217.071594 637.0 217.108307 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344857 PEPMASS=575.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 72.0217 Da; putative annotation: LACTIC ACID; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344857 SCANS=23318 59.0135 51.0 71.013603 53.0 72.992996 18.0 73.029198 102.0 75.0084 31.0 80.459999 11.0 82.368301 10.0 83.013702 22.0 85.029198 63.0 87.009201 19.0 89.024101 999.0 89.0308 32.0 95.013901 24.0 97.029404 38.0 99.008499 59.0 101.024101 77.0 111.009003 17.0 113.024101 246.0 131.034698 46.0 139.003494 21.0 143.034805 12.0 147.828506 12.0 157.013901 11.0 160.243698 10.0 161.045807 55.0 165.076706 86.0 173.045303 26.0 191.056107 35.0 233.067993 11.0 355.869385 10.0 386.570007 11.0 389.111603 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344858 PEPMASS=306.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 113.0821 Da; putative annotation: LEUCINE; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344858 SCANS=23319 57.974201 31.0 59.012299 336.0 60.015701 33.0 61.9869 208.0 71.012199 83.0 72.991501 336.0 78.957603 27.0 80.9636 26.0 85.027901 39.0 90.937202 21.0 98.022903 23.0 101.023003 49.0 103.001999 114.0 103.9188 24.0 110.095802 34.0 113.022598 190.0 113.9114 23.0 124.0056 69.0 130.085602 999.0 131.033401 28.0 133.031097 37.0 141.014999 93.0 141.992096 19.0 142.018906 78.0 142.048996 38.0 143.044296 28.0 148.038895 37.0 152.105896 28.0 164.1064 29.0 172.095703 116.0 175.0233 39.0 182.116394 30.0 194.066803 91.0 201.946198 20.0 202.107407 43.0 206.078705 43.0 212.086899 19.0 214.105896 27.0 221.089493 43.0 224.089493 109.0 226.106598 82.0 244.117203 24.0 245.869202 65.0 263.88559 52.0 288.105713 29.0 305.837006 29.0 305.898102 28.0 306.077606 36.0 306.115906 86.0 306.149689 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344859 PEPMASS=665.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 324.1093 Da; putative annotation: Lactose; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC05:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344859 SCANS=23320 101.027298 443.0 161.040802 249.0 161.040802 262.0 161.040802 362.0 161.042801 667.0 161.0448 748.0 161.046906 416.0 161.046906 504.0 161.046906 999.0 161.048904 273.0 161.048904 355.0 161.048904 746.0 162.048599 475.0 162.052704 262.0 179.055695 260.0 179.0578 348.0 179.0578 391.0 179.059906 294.0 179.059906 330.0 221.069504 490.0 263.075989 332.0 263.083801 305.0 281.088196 294.0 281.088196 450.0 323.018188 423.0 341.102386 260.0 341.105408 386.0 341.111206 581.0 341.114197 325.0 341.114197 599.0 341.117096 660.0 342.724304 267.0 383.099609 323.0 383.115204 251.0 383.118286 298.0 383.118286 542.0 383.124512 292.0 383.124512 454.0 385.123901 330.0 499.024689 454.0 500.015503 260.0 545.157288 344.0 545.164673 357.0 545.172119 418.0 545.175781 341.0 545.175781 348.0 545.179626 441.0 546.14093 267.0 588.17688 287.0 665.200684 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344860 PEPMASS=274.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 129.0437 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_17NEG:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344860 SCANS=23321 50.270901 35.0 52.046501 35.0 63.531502 44.0 68.063797 45.0 78.956902 39.0 84.045303 95.0 89.605301 44.0 90.434097 46.0 91.227303 41.0 93.157997 40.0 101.0718 68.0 109.040802 88.0 125.873299 97.0 127.051399 521.0 128.035507 999.0 136.675293 38.0 145.061996 837.0 146.045593 69.0 149.986694 53.0 173.467194 60.0 194.093399 153.0 212.104294 64.0 238.083496 172.0 256.094788 232.0 258.699005 41.0 274.104614 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344861 PEPMASS=380.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 201.111 Da; putative annotation: N/A; putative formula: C8H15N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344861 SCANS=23322 59.013401 60.0 60.016701 33.0 62.038101 27.0 63.943501 30.0 68.277496 34.0 69.644203 34.0 71.013603 148.0 72.017197 31.0 73.029404 94.0 74.032501 36.0 77.6362 38.0 89.024399 254.0 90.027603 67.0 92.063004 80.0 97.029297 78.0 97.037003 28.0 98.032402 42.0 101.0243 306.0 102.027603 171.0 113.024498 85.0 114.0271 39.0 115.039703 42.0 115.769798 31.0 116.957001 32.0 117.416397 31.0 119.034798 123.0 120.0382 78.0 136.206207 34.0 143.034607 100.0 144.038193 101.0 159.077301 999.0 161.045303 486.0 162.048706 476.0 179.055893 308.0 180.059601 312.0 201.291306 43.0 221.066696 183.0 222.070206 398.0 264.080292 96.0 282.091003 119.0 342.112793 57.0 380.087189 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344862 PEPMASS=431.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 90.0298 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P59:scan:18455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344862 SCANS=23323 115.021004 254.0 115.1847 110.0 119.045097 381.0 121.285103 237.0 149.040207 720.0 161.0439 889.0 177.004395 601.0 179.056702 677.0 179.058899 847.0 233.031693 847.0 233.034103 559.0 235.034698 542.0 235.044495 322.0 252.9599 770.0 278.153198 762.0 283.112305 474.0 295.154205 525.0 341.100189 500.0 341.10321 999.0 341.109009 855.0 342.107605 660.0 359.146606 703.0 385.065186 186.0 385.065186 389.0 414.079315 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344863 PEPMASS=188.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 23.946 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_60_Top10_posneg:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344863 SCANS=23324 57.033699 145.0 57.033901 243.0 57.0341 305.0 57.034302 226.0 57.0345 124.0 59.013302 173.0 59.0135 160.0 71.012901 158.0 71.013199 317.0 71.013496 485.0 71.013802 479.0 71.014 302.0 71.014297 137.0 72.992302 132.0 72.992599 223.0 72.992897 272.0 72.993202 199.0 73.029099 142.0 73.029404 178.0 73.029701 132.0 75.008202 221.0 75.008598 307.0 75.008904 257.0 75.009201 152.0 85.028603 259.0 85.0289 574.0 85.029297 918.0 85.029701 999.0 85.029999 671.0 85.030403 339.0 87.0084 145.0 87.008698 190.0 87.009102 148.0 99.008598 126.0 108.020798 144.0 108.021301 242.0 108.021896 296.0 108.0224 217.0 111.008797 146.0 129.017502 198.0 129.018204 475.0 129.018906 777.0 129.019608 879.0 129.020294 611.0 129.020996 325.0 147.028305 185.0 147.029205 325.0 147.029999 432.0 147.030899 344.0 147.031693 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344864 PEPMASS=384.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 43.0429 Da; putative annotation: N/A; putative formula: C2H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_PQC_2x_HILICneg:scan:11744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344864 SCANS=23325 59.014198 999.0 60.0424 227.0 62.431099 245.0 71.014198 367.0 85.422798 268.0 89.024597 768.0 126.056999 275.0 138.057404 374.0 156.066895 531.0 183.266693 261.0 204.089005 397.0 384.153015 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344865 PEPMASS=339.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 130.0182 Da; putative annotation: N/A; putative formula: C5H7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344865 SCANS=23326 58.028702 172.0 59.012798 999.0 71.012901 771.0 72.991997 444.0 73.028397 579.0 78.958099 205.0 80.964302 181.0 83.012802 308.0 85.028297 544.0 86.023903 159.0 87.007797 340.0 89.023399 242.0 96.959198 357.0 97.028503 267.0 101.023399 666.0 109.028603 209.0 111.007698 269.0 113.023499 314.0 119.033997 201.0 123.043999 273.0 124.039597 209.0 125.023201 161.0 127.0392 227.0 129.0186 314.0 137.059692 167.0 138.055405 159.0 139.039093 263.0 143.034103 225.0 149.060501 167.0 149.096603 173.0 161.044907 197.0 163.060501 176.0 164.071106 175.0 166.123199 446.0 171.030197 183.0 190.086899 177.0 191.071304 224.0 191.107193 272.0 193.087006 185.0 209.081894 184.0 210.112793 218.0 210.948105 185.0 217.086807 165.0 231.0513 179.0 263.077515 906.0 295.10379 196.0 297.098297 206.0 298.092987 313.0 324.07309 202.0 339.127899 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344866 PEPMASS=231.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 51.9951 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344866 SCANS=23327 59.013802 411.0 68.9963 544.0 71.013901 201.0 87.008102 999.0 111.018303 251.0 113.028297 633.0 139.050797 842.0 141.000595 989.0 143.091293 854.0 170.004105 465.0 171.025497 622.0 231.076996 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344867 PEPMASS=571.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 96.0232 Da; putative annotation: N/A; putative formula: C4H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G2:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344867 SCANS=23328 51.7631 172.0 57.1119 175.0 57.9547 201.0 59.013199 829.0 60.253101 201.0 69.370598 189.0 69.757896 221.0 71.013397 782.0 73.259804 194.0 76.870003 256.0 89.024399 999.0 112.071503 209.0 112.157997 206.0 113.024696 268.0 117.9282 190.0 131.567307 252.0 167.072205 544.0 341.103912 262.0 356.127991 348.0 371.152893 813.0 401.159912 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344868 PEPMASS=322.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 157.9872 Da; putative annotation: N/A; putative formula: C6H8O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:3636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344868 SCANS=23329 59.012299 38.0 72.0075 69.0 74.023201 30.0 78.957497 10.0 116.905197 36.0 128.033493 61.0 135.029297 54.0 136.038498 30.0 141.980301 39.0 147.043304 280.0 164.069794 999.0 165.073395 20.0 167.044296 31.0 174.990906 11.0 187.985794 85.0 229.996902 11.0 261.889313 14.0 304.092499 22.0 322.058685 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344869 PEPMASS=401.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 236.0326 Da; putative annotation: N/A; putative formula: C4H8N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M2-0803-NEG:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344869 SCANS=23330 57.037998 132.0 87.008904 123.0 99.011299 131.0 101.027298 44.0 129.024002 508.0 147.036697 372.0 191.025803 999.0 401.020599 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344870 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344870 SCANS=23331 50.146198 154.0 57.033699 273.0 58.817799 151.0 59.012901 649.0 67.038101 175.0 69.033699 302.0 71.012703 262.0 71.049202 182.0 72.992203 560.0 73.028397 279.0 75.007698 310.0 81.0336 179.0 83.013 323.0 83.049103 384.0 85.028503 402.0 87.007896 386.0 95.049103 225.0 97.028603 200.0 97.065002 241.0 99.044197 511.0 101.024101 174.0 107.049896 176.0 109.028603 516.0 109.064697 368.0 111.044098 375.0 113.023598 268.0 113.059196 195.0 115.039597 230.0 121.065201 398.0 123.080803 450.0 124.048302 160.0 125.022903 184.0 125.0597 454.0 137.059601 277.0 139.039093 181.0 149.0979 234.0 151.076202 194.0 153.054398 201.0 165.091003 430.0 167.070099 272.0 169.010605 176.0 209.0811 209.0 213.075897 232.0 220.634003 555.0 227.092606 246.0 229.107498 296.0 271.082886 883.0 271.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344871 PEPMASS=723.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 362.219 Da; putative annotation: N/A; putative formula: C16H36N4O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_B_NEG:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344871 SCANS=23332 82.292503 11.0 89.858597 11.0 189.127304 10.0 220.229095 15.0 220.254807 41.0 285.150208 15.0 299.168488 14.0 301.181 11.0 304.6297 10.0 329.1297 18.0 329.175995 999.0 330.177795 24.0 331.183411 15.0 347.186096 11.0 357.171112 11.0 359.222992 36.0 360.22641 31.0 361.202393 773.0 362.205994 17.0 375.216187 27.0 594.664185 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344872 PEPMASS=561.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 266.1071 Da; putative annotation: N/A; putative formula: C14H19O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S51_neg_2:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344872 SCANS=23333 55.017899 171.0 59.012901 106.0 62.6703 86.0 71.012802 225.0 73.028397 141.0 83.012901 617.0 99.007896 117.0 101.023399 329.0 117.055 999.0 125.023804 167.0 127.986397 85.0 145.050003 189.0 159.065598 478.0 215.820099 88.0 221.094803 199.0 244.076904 112.0 255.145493 95.0 277.129303 217.0 337.150299 353.0 514.10553 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344873 PEPMASS=330.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 117.0488 Da; putative annotation: N/A; putative formula: C2H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-1:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344873 SCANS=23334 78.961899 999.0 79.8424 143.0 80.380699 143.0 87.008499 143.0 92.024597 143.0 96.967201 571.0 98.937103 143.0 101.428101 143.0 107.033997 143.0 111.943703 143.0 114.052101 143.0 115.096199 143.0 115.812202 143.0 125.876801 143.0 126.0448 143.0 127.870796 143.0 131.057495 143.0 132.875397 143.0 133.643005 143.0 134.049606 999.0 134.434006 143.0 135.048492 143.0 136.397095 143.0 136.515793 143.0 136.644501 143.0 139.647598 143.0 146.0383 143.0 147.878006 143.0 150.980698 143.0 168.966095 285.0 171.051498 143.0 176.087799 143.0 177.003098 285.0 195.009094 571.0 196.041504 143.0 213.942795 143.0 216.930695 143.0 224.101898 143.0 225.087799 143.0 240.039307 143.0 241.996399 143.0 242.158997 143.0 252.185699 143.0 252.430099 143.0 257.066986 143.0 267.087799 143.0 283.995087 143.0 284.264008 143.0 294.811188 143.0 330.057587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344874 PEPMASS=261.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 68.0253 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:4527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344874 SCANS=23335 59.012501 161.0 66.390503 77.0 71.012299 99.0 75.0075 305.0 85.027901 499.0 85.181 81.0 87.007401 124.0 101.022697 309.0 111.006599 119.0 115.002296 112.0 122.353401 82.0 125.0233 180.0 129.018097 129.0 131.033798 76.0 141.017899 321.0 153.017593 999.0 153.981796 75.0 171.028397 197.0 183.028702 193.0 185.044205 133.0 261.059814 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344875 PEPMASS=469.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344875 SCANS=23336 59.012699 195.0 65.603897 167.0 71.012802 292.0 73.297203 143.0 77.950203 147.0 80.586502 149.0 83.012703 250.0 84.087502 135.0 85.028702 162.0 87.007698 288.0 89.023201 320.0 96.9589 177.0 99.044098 999.0 101.023201 197.0 102.449799 136.0 113.0233 559.0 135.572403 143.0 142.267502 154.0 148.740601 148.0 161.044693 210.0 189.673203 142.0 196.622299 153.0 217.450302 310.0 219.8573 137.0 230.226105 184.0 235.7379 131.0 303.503204 265.0 323.098114 710.0 330.655396 176.0 331.522308 160.0 341.108093 355.0 423.148407 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344876 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 288.1301 Da; putative annotation: N/A; putative formula: C24H16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344876 SCANS=23337 59.013802 176.0 61.182201 19.0 69.768997 110.0 70.547096 19.0 71.013802 102.0 71.843597 19.0 73.029503 88.0 78.959297 18.0 83.014 32.0 89.0243 29.0 97.258698 19.0 101.024597 91.0 112.930603 21.0 113.024498 55.0 133.029602 52.0 134.037292 428.0 135.040894 41.0 137.229706 20.0 149.060699 594.0 150.064606 48.0 161.024902 88.0 180.562393 22.0 193.0504 999.0 194.054398 85.0 215.107498 29.0 259.097687 84.0 281.72641 31.0 296.844208 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344877 PEPMASS=479.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 318.0962 Da; putative annotation: N/A; putative formula: C24H15O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344877 SCANS=23338 59.013 752.0 71.012901 894.0 72.992203 410.0 73.028503 577.0 89.922897 617.0 91.390198 446.0 95.012497 497.0 99.007401 463.0 101.023399 886.0 113.023499 999.0 125.023804 927.0 143.034195 855.0 164.095306 439.0 177.018097 943.0 179.034302 650.0 248.7314 496.0 253.322098 410.0 267.375305 463.0 303.143707 808.0 303.177887 665.0 323.405212 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344878 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 162.0685 Da; putative annotation: N/A; putative formula: C10H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344878 SCANS=23339 57.0336 259.0 59.012798 558.0 71.013 406.0 72.992104 687.0 73.028397 625.0 75.007896 539.0 83.049202 251.0 85.028503 467.0 87.008003 445.0 87.044098 228.0 95.049202 188.0 97.028503 324.0 99.007896 160.0 99.044197 380.0 101.023598 175.0 107.049103 153.0 109.028999 197.0 109.064796 237.0 111.044296 229.0 113.0233 240.0 113.060097 180.0 115.039101 200.0 121.064697 175.0 123.044403 273.0 125.023903 184.0 125.059998 262.0 127.0392 267.0 135.080399 185.0 137.060104 273.0 139.038895 216.0 139.0755 214.0 141.054794 190.0 147.080307 166.0 149.059799 202.0 151.076096 203.0 161.096298 173.0 163.075897 186.0 165.054993 184.0 165.091599 174.0 177.0914 151.0 179.070694 231.0 191.107101 145.0 193.086395 193.0 207.102905 203.0 220.162003 515.0 231.102005 145.0 235.097397 144.0 355.140594 186.0 387.124603 792.0 387.174591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344879 PEPMASS=500.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 320.9439 Da; putative annotation: N/A; putative formula: C9H7NO6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:6357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344879 SCANS=23340 59.012501 664.0 71.012398 357.0 72.991798 312.0 73.028099 101.0 75.007301 362.0 78.957703 126.0 79.9561 118.0 82.028603 114.0 85.028099 999.0 87.007401 389.0 89.023102 218.0 89.034302 194.0 96.9589 97.0 99.0075 113.0 100.039001 100.0 101.023102 138.0 108.989197 93.0 111.007401 713.0 113.023102 520.0 126.018303 157.0 128.033997 222.0 129.017899 361.0 132.039795 185.0 135.029007 245.0 144.029205 101.0 151.0 760.0 161.044998 111.0 175.023499 116.0 179.055603 247.0 182.026993 171.0 194.990402 497.0 195.050003 295.0 204.989197 92.0 214.913803 96.0 232.925201 209.0 233.045105 93.0 254.907303 158.0 264.98999 119.0 274.881714 332.0 278.986511 93.0 290.98761 159.0 292.892212 122.0 314.873108 118.0 370.869293 119.0 392.850403 215.0 412.823914 209.0 414.826813 116.0 434.806 254.0 435.806885 93.0 473.284393 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344880 PEPMASS=1307.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1128.357 Da; putative annotation: N/A; putative formula: C82H52N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200428_neg_2:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344880 SCANS=23341 75.445297 39.0 81.033096 50.0 83.012398 170.0 85.028 150.0 87.007202 95.0 89.022598 232.0 95.012497 102.0 97.028 500.0 99.0075 74.0 101.022797 996.0 110.876404 44.0 113.022903 550.0 115.038498 114.0 119.033699 117.0 125.022598 261.0 125.267502 40.0 131.0336 59.0 134.510101 41.0 137.355499 39.0 137.848495 40.0 139.039398 43.0 143.033707 446.0 157.369003 50.0 161.044296 999.0 179.054703 182.0 195.908401 48.0 203.055206 174.0 215.056305 65.0 221.066101 389.0 263.077393 77.0 352.617706 46.0 365.107788 110.0 383.11969 124.0 796.048828 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344881 PEPMASS=295.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 145.9545 Da; putative annotation: N/A; putative formula: CN4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_1_C18neg:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344881 SCANS=23342 55.017502 67.0 57.0331 119.0 59.012501 828.0 61.008801 63.0 71.012398 433.0 72.991699 138.0 73.028 56.0 75.007401 203.0 83.012299 96.0 85.028 720.0 87.007301 522.0 89.022903 258.0 94.028397 999.0 95.012497 146.0 95.031898 80.0 96.958702 561.0 98.059898 51.0 99.007401 298.0 101.023102 63.0 108.044098 566.0 110.023201 71.0 111.007401 47.0 113.0159 46.0 113.023102 433.0 113.034302 63.0 114.026398 49.0 115.002296 114.0 117.017799 120.0 124.005699 59.0 124.014198 50.0 124.0392 296.0 129.018204 66.0 130.049194 79.0 131.033798 150.0 132.029099 43.0 138.054794 46.0 138.969406 213.0 145.0298 54.0 149.044205 221.0 153.029404 119.0 161.044403 77.0 167.019806 268.0 175.025497 51.0 175.041 199.0 179.055298 118.0 180.980301 67.0 191.055298 360.0 198.990906 191.0 277.072601 61.0 293.068115 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344882 PEPMASS=901.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 740.3894 Da; putative annotation: N/A; putative formula: C41H60N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344882 SCANS=23343 71.016098 28.0 73.032097 27.0 83.015297 44.0 85.028099 96.0 87.007896 13.0 89.026398 87.0 95.012001 32.0 97.028702 12.0 99.014198 29.0 99.050301 26.0 101.0242 230.0 106.043297 18.0 111.011497 25.0 113.024498 288.0 119.035004 195.0 120.043701 13.0 125.025803 120.0 126.033997 11.0 127.041199 85.0 131.033203 37.0 134.039093 11.0 135.081497 12.0 137.029099 14.0 139.039703 26.0 141.017395 13.0 143.033493 209.0 149.044693 22.0 155.112396 16.0 159.032394 84.0 161.045502 642.0 163.078796 52.0 172.047394 15.0 179.054993 244.0 203.059494 14.0 221.065399 217.0 245.077103 20.0 263.076599 146.0 323.096405 173.0 353.205994 27.0 513.284973 56.0 531.305176 13.0 553.308105 13.0 675.338318 164.0 676.34729 18.0 835.830994 12.0 835.918884 12.0 836.535828 17.0 837.394226 999.0 838.398315 198.0 855.40741 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344883 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_040:scan:3489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344883 SCANS=23344 57.033401 640.0 59.012699 999.0 71.012604 198.0 71.049004 254.0 72.991898 349.0 73.028198 799.0 75.007599 159.0 83.0494 221.0 85.027901 329.0 87.007103 465.0 87.043701 595.0 95.049599 176.0 96.958603 323.0 97.028198 187.0 97.064499 244.0 99.043404 280.0 101.023399 154.0 109.064102 274.0 111.043503 256.0 111.079803 221.0 113.022598 247.0 113.059601 179.0 121.064499 163.0 123.0439 172.0 123.080002 304.0 125.022499 161.0 125.059402 270.0 126.903603 462.0 127.074898 198.0 135.081207 192.0 137.059601 170.0 137.095703 239.0 139.074493 184.0 149.095596 161.0 163.110199 155.0 175.110901 184.0 177.126297 162.0 189.126297 237.0 191.104904 148.0 193.120895 166.0 205.158203 231.0 217.158798 382.0 219.138107 156.0 231.173996 321.0 233.151199 147.0 249.186096 183.0 275.15741 183.0 293.172699 296.0 337.187195 291.0 381.182587 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344884 PEPMASS=952.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 449.1389 Da; putative annotation: N/A; putative formula: C28H15N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344884 SCANS=23345 71.013397 175.0 73.9002 76.0 85.029404 182.0 89.024399 98.0 113.024498 999.0 122.894897 81.0 145.805603 85.0 157.614899 81.0 161.045502 487.0 166.054199 458.0 179.056 146.0 222.425003 94.0 266.345612 98.0 341.107605 124.0 368.408508 84.0 503.163788 202.0 516.727478 104.0 519.246582 100.0 665.209229 195.0 804.518311 101.0 916.27832 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344885 PEPMASS=911.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 652.5444 Da; putative annotation: N/A; putative formula: C44H68N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_66_06:scan:6983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344885 SCANS=23346 63.821499 12.0 68.585297 44.0 72.009102 11.0 78.957901 411.0 89.362099 12.0 91.761299 12.0 96.968498 82.0 134.480194 14.0 152.995193 566.0 157.050995 13.0 159.268402 11.0 180.912399 11.0 198.633896 13.0 212.775101 12.0 223.0009 225.0 227.867905 14.0 233.087402 14.0 241.011902 999.0 259.022614 75.0 277.21701 104.0 281.247711 272.0 282.155701 15.0 297.037689 72.0 299.624786 14.0 300.518799 14.0 303.232391 233.0 305.234009 18.0 305.248108 723.0 307.263702 727.0 309.279114 206.0 315.049713 19.0 331.263702 178.0 335.295288 111.0 417.241394 17.0 443.256989 28.0 462.553314 13.0 510.819489 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344886 PEPMASS=218.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2-naphthol (delta mass: 61.0304 Da; putative annotation: N/A; putative formula: C5H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_79:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344886 SCANS=23347 147.265503 161.0 147.566498 147.0 157.066895 612.0 162.107193 270.0 162.109207 235.0 173.097107 588.0 174.070602 402.0 175.042603 538.0 175.076294 500.0 176.074295 460.0 177.094193 333.0 177.094193 406.0 177.187195 127.0 189.998093 127.0 190.101105 538.0 190.552704 161.0 202.100098 63.0 203.070404 387.0 203.074905 333.0 203.077194 695.0 204.076996 999.0 204.083801 597.0 211.611298 113.0 217.087601 293.0 217.0923 402.0 217.750702 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344887 PEPMASS=453.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 290.0433 Da; putative annotation: N/A; putative formula: C6H16N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_107:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344887 SCANS=23348 57.033901 437.0 59.012901 999.0 71.013298 330.0 72.992104 785.0 73.0298 293.0 75.007698 244.0 85.028702 389.0 87.007599 517.0 99.007896 328.0 99.044098 254.0 101.023102 211.0 107.048599 318.0 111.006798 270.0 111.043999 362.0 113.023201 364.0 116.927498 659.0 122.908203 228.0 161.097794 231.0 163.070404 224.0 175.075104 211.0 189.1306 219.0 203.107101 244.0 215.104706 409.0 215.144897 362.0 241.123199 314.0 259.135101 232.0 347.114685 208.0 434.924194 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344888 PEPMASS=1063.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 884.478 Da; putative annotation: N/A; putative formula: C67H64O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344888 SCANS=23349 81.925903 70.0 85.028397 196.0 85.387001 60.0 89.023499 616.0 95.012703 95.0 101.023399 522.0 113.023399 584.0 119.033203 84.0 142.026901 62.0 143.0345 165.0 150.774399 67.0 161.045395 356.0 173.9953 68.0 179.055801 112.0 182.773193 70.0 202.643097 66.0 218.669403 146.0 218.695099 375.0 264.222687 69.0 303.162506 137.0 334.926514 78.0 495.351013 81.0 693.425293 146.0 855.47467 999.0 1017.529602 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344889 PEPMASS=773.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 579.4499 Da; putative annotation: N/A; putative formula: C34H61NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344889 SCANS=23350 53.6614 24.0 59.010601 23.0 59.0131 172.0 63.607101 23.0 64.464203 24.0 71.013298 164.0 73.279198 25.0 78.414703 28.0 85.029099 152.0 85.082397 26.0 89.023903 113.0 91.891701 43.0 98.060799 41.0 98.405403 26.0 101.0242 59.0 140.071701 41.0 145.924896 35.0 183.057007 33.0 194.103104 249.0 199.170303 385.0 212.201904 471.0 254.212997 42.0 266.211792 41.0 282.643311 31.0 292.881409 30.0 376.270294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344890 PEPMASS=380.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 201.869 Da; putative annotation: N/A; putative formula: C2H2OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344890 SCANS=23351 59.012501 598.0 60.015701 94.0 71.012398 617.0 72.015503 81.0 73.028 449.0 78.957603 136.0 89.023003 797.0 90.026299 193.0 91.027 123.0 92.926498 486.0 94.923698 335.0 96.920998 84.0 96.958702 186.0 97.028198 291.0 98.031601 99.0 101.023102 898.0 102.026199 295.0 102.955498 316.0 113.023102 295.0 114.026703 122.0 119.033798 240.0 143.033707 219.0 145.037003 90.0 161.044403 602.0 162.048096 478.0 163.0495 317.0 165.040802 84.0 170.883408 217.0 176.898895 573.0 178.896194 98.0 179.055695 379.0 180.059204 327.0 181.059906 266.0 186.929001 136.0 221.067307 347.0 222.070007 404.0 222.894302 108.0 223.071701 248.0 228.843903 332.0 238.877396 657.0 244.888 729.0 249.589905 80.0 254.858398 272.0 260.87381 999.0 265.082092 93.0 296.837402 151.0 312.816895 333.0 380.088196 174.0 380.822388 129.0 381.089508 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344891 PEPMASS=326.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 133.0898 Da; putative annotation: N/A; putative formula: C9H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344891 SCANS=23352 57.0345 324.0 59.013802 662.0 71.013901 249.0 72.993202 653.0 73.029602 519.0 79.957497 401.0 80.965401 567.0 83.050301 218.0 85.029701 291.0 86.024902 164.0 87.009003 611.0 87.045303 194.0 95.050499 212.0 97.029503 158.0 99.008904 213.0 99.045303 247.0 101.024597 213.0 108.0457 162.0 109.065903 151.0 110.024803 165.0 111.008904 189.0 111.045403 254.0 112.040703 347.0 113.024597 293.0 113.060898 170.0 121.066002 204.0 122.061302 163.0 124.040398 284.0 125.024803 329.0 125.060898 180.0 126.056099 208.0 135.081696 151.0 138.056198 512.0 150.092697 212.0 152.071793 200.0 156.067001 999.0 162.092697 158.0 164.071793 164.0 176.109299 208.0 176.116699 203.0 178.087708 150.0 194.127304 290.0 206.082504 213.0 206.119202 251.0 220.098099 182.0 238.117096 230.0 282.105804 301.0 282.132996 259.0 326.09549 710.0 326.128113 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344892 PEPMASS=247.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine (delta mass: 4.4377 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S054:scan:5739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344892 SCANS=23353 111.017899 227.0 153.035294 532.0 243.061798 999.0 243.076599 999.0 244.077499 168.0 244.120499 673.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344893 PEPMASS=361.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:4909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344893 SCANS=23354 60.646 56.0 69.579201 112.0 69.583298 189.0 95.883499 59.0 96.778603 99.0 107.048599 63.0 120.056396 65.0 121.0644 189.0 123.080299 137.0 134.035507 56.0 135.043594 81.0 135.080093 579.0 137.059998 60.0 149.023102 152.0 149.059601 172.0 151.039001 93.0 153.090302 91.0 161.023407 99.0 162.031097 132.0 163.038803 184.0 167.069794 61.0 173.060806 71.0 174.432297 54.0 177.054901 90.0 179.032501 62.0 187.075897 57.0 195.961105 52.0 209.081207 69.0 217.086807 76.0 270.618408 51.0 299.128601 168.0 311.129913 72.0 317.138611 130.0 317.1745 73.0 329.139404 58.0 331.118713 61.0 343.118195 258.0 343.155396 999.0 361.128204 386.0 361.165985 748.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344894 PEPMASS=739.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 548.1522 Da; putative annotation: N/A; putative formula: C24H32N6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344894 SCANS=23355 57.033199 16.0 59.012402 88.0 60.991699 15.0 67.017502 31.0 69.033203 15.0 71.012398 75.0 72.9916 22.0 73.028 11.0 75.007301 100.0 81.033096 11.0 85.028 120.0 87.007301 97.0 89.023003 30.0 91.800797 21.0 93.033203 275.0 95.012299 29.0 99.007301 67.0 103.002098 20.0 111.043701 74.0 113.023003 187.0 115.002296 13.0 117.017998 29.0 121.028099 637.0 122.030998 19.0 129.017807 22.0 134.035904 75.0 137.022903 20.0 149.059494 12.0 155.034195 28.0 173.044403 458.0 175.023697 17.0 191.055099 999.0 192.058304 29.0 193.0495 132.0 231.050293 44.0 249.061096 438.0 250.064499 15.0 283.023407 14.0 284.032196 11.0 285.040314 10.0 367.102112 23.0 371.097687 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344895 PEPMASS=367.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 188.0833 Da; putative annotation: 4-Hydroxy-3-(3-methylbut-2-enyl)benzoic acid; putative formula: C12H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344895 SCANS=23356 54.954102 13.0 58.005299 46.0 59.0107 18.0 59.013199 186.0 71.013397 277.0 72.9925 57.0 85.029198 55.0 89.024101 171.0 91.346199 13.0 101.024399 81.0 106.042503 151.0 109.029198 12.0 113.024498 74.0 119.035103 56.0 121.030197 17.0 122.937599 15.0 138.032303 277.0 161.097198 676.0 163.076294 16.0 182.022202 41.0 205.086899 999.0 217.088501 18.0 247.097702 169.0 277.108307 39.0 307.116699 97.0 365.727997 15.0 367.139709 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344896 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 176.0477 Da; putative annotation: 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol; putative formula: C9H8N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344896 SCANS=23357 51.912498 39.0 54.891701 35.0 59.012501 208.0 71.012398 74.0 73.071198 35.0 76.451302 38.0 85.028099 237.0 87.007202 52.0 89.023399 38.0 91.9571 38.0 95.012703 52.0 99.007401 97.0 113.023003 135.0 118.916496 46.0 134.462097 46.0 137.059998 299.0 163.038895 84.0 165.054901 87.0 175.039093 146.0 193.032806 60.0 193.050095 999.0 272.853912 44.0 369.082886 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344897 PEPMASS=355.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 192.0643 Da; putative annotation: N/A; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344897 SCANS=23358 52.601101 57.0 56.263 61.0 56.841099 65.0 56.8438 60.0 59.013802 222.0 64.452202 84.0 71.013901 181.0 72.993103 71.0 73.0298 68.0 78.959297 86.0 80.523903 59.0 80.965202 209.0 83.050003 64.0 85.029404 120.0 87.009003 110.0 89.024696 108.0 96.959999 253.0 97.053398 57.0 99.045097 63.0 101.0243 152.0 101.367996 52.0 102.926804 64.0 113.0242 74.0 116.928497 85.0 117.620102 62.0 127.0401 60.0 137.060303 93.0 139.0392 58.0 151.523804 68.0 161.096695 96.0 163.061707 327.0 163.075195 85.0 177.077499 117.0 205.087204 151.0 205.123398 101.0 211.359894 64.0 309.119385 691.0 311.076508 200.0 311.114197 162.0 337.098511 77.0 355.028412 114.0 355.066498 485.0 355.106903 999.0 355.150208 75.0 355.283386 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344898 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 218.0949 Da; putative annotation: N/A; putative formula: C6H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344898 SCANS=23359 57.033501 397.0 59.012901 670.0 69.033699 225.0 71.012604 428.0 72.992104 787.0 73.028503 966.0 75.007599 515.0 81.0336 261.0 83.012604 368.0 85.028198 487.0 87.007698 661.0 95.049202 284.0 97.028397 562.0 99.0075 413.0 99.0439 349.0 101.0233 414.0 107.049301 294.0 109.064796 267.0 111.007103 264.0 111.043999 339.0 113.023003 377.0 113.059998 275.0 121.064796 278.0 123.0439 412.0 125.023399 314.0 125.059998 330.0 127.038902 301.0 137.059906 345.0 139.0392 300.0 139.075607 221.0 145.065399 227.0 151.039307 227.0 151.075394 291.0 153.054504 239.0 163.076401 375.0 175.075897 231.0 177.091507 315.0 179.070297 262.0 191.1073 257.0 203.1073 267.0 215.107605 226.0 217.122299 234.0 219.362106 999.0 235.097397 221.0 247.095901 230.0 261.114197 250.0 273.113007 302.0 409.190887 230.0 455.143585 964.0 455.203094 914.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344899 PEPMASS=387.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344899 SCANS=23360 51.437 102.0 51.947498 122.0 59.013901 590.0 61.395199 100.0 61.988098 97.0 68.1045 98.0 69.051102 999.0 70.426102 122.0 71.013802 454.0 75.855598 105.0 85.6399 115.0 89.024399 445.0 99.925797 273.0 119.0345 140.0 139.983093 120.0 179.056198 173.0 200.860306 128.0 262.711304 138.0 341.109314 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344900 PEPMASS=216.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:18:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344900 SCANS=23361 116.051804 37.0 128.051407 17.0 130.066696 136.0 146.061005 244.0 156.044907 70.0 173.016602 13.0 174.054306 999.0 175.0578 40.0 216.066101 386.0 216.082001 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344901 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 220.2229 Da; putative annotation: N/A; putative formula: C16H28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344901 SCANS=23362 57.0336 246.0 59.012798 618.0 69.0336 237.0 71.012802 440.0 72.991898 877.0 73.028397 806.0 75.007599 693.0 81.033798 248.0 83.012901 320.0 83.048698 287.0 85.028503 680.0 87.007797 559.0 93.0336 278.0 95.049103 311.0 97.028198 493.0 99.007401 533.0 99.044296 361.0 101.023399 621.0 107.049004 231.0 109.028999 370.0 111.007301 312.0 111.0439 273.0 113.022797 329.0 113.0597 246.0 115.919601 380.0 116.927101 855.0 121.064903 243.0 123.043999 578.0 125.872299 444.0 127.038902 303.0 129.018204 264.0 139.039795 379.0 141.054199 347.0 151.076004 233.0 160.841599 485.0 161.058594 322.0 163.075699 402.0 167.070404 288.0 173.059998 300.0 175.076202 236.0 177.054596 287.0 179.070206 342.0 195.065704 255.0 219.207199 999.0 219.233597 535.0 259.0961 268.0 303.134186 284.0 303.167908 245.0 345.136688 234.0 527.189514 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344902 PEPMASS=322.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 129.9124 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:8776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344902 SCANS=23363 51.467701 105.0 52.4767 120.0 52.746799 107.0 59.012402 999.0 66.130402 166.0 71.012398 165.0 73.028099 198.0 74.0233 116.0 75.007103 161.0 77.688904 134.0 78.957497 175.0 83.048698 168.0 85.028 473.0 95.0121 208.0 96.958397 241.0 99.007301 221.0 110.939301 437.0 110.973999 254.0 113.022697 920.0 116.970596 708.0 121.027802 141.0 141.014999 399.0 171.101303 133.0 173.115997 132.0 175.024094 210.0 197.059296 609.0 197.1539 155.0 202.263504 142.0 211.095505 135.0 221.304306 276.0 241.048492 938.0 241.071793 121.0 241.104294 216.0 241.143295 588.0 241.2155 218.0 262.961792 193.0 286.972198 155.0 292.535797 127.0 310.544403 125.0 323.148712 355.0 323.184296 562.0 323.222809 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344903 PEPMASS=242.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:205060 (delta mass: 61.1029 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_21:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344903 SCANS=23364 174.919296 150.0 181.085403 999.0 182.082397 63.0 196.949997 14.0 198.076599 15.0 242.088898 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344904 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344904 SCANS=23365 50.349499 245.0 50.545101 326.0 57.033501 248.0 59.012699 798.0 71.012802 310.0 72.991798 379.0 73.028297 902.0 75.007698 497.0 82.245796 239.0 85.028603 403.0 87.007599 337.0 90.143097 240.0 97.028503 443.0 101.023697 274.0 111.044502 327.0 113.023399 316.0 114.379303 256.0 115.296204 255.0 121.065498 285.0 177.0905 275.0 185.096298 288.0 219.066299 299.0 225.779602 532.0 229.123306 357.0 255.103104 313.0 255.136505 300.0 317.138611 376.0 364.345795 241.0 391.178711 306.0 423.401306 284.0 437.185211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344905 PEPMASS=490.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 261.0793 Da; putative annotation: N/A; putative formula: C10H19N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S6-0803-NEG:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344905 SCANS=23366 96.968697 824.0 102.057999 119.0 128.029404 44.0 128.035599 288.0 138.976303 69.0 146.045502 355.0 200.061905 277.0 210.989105 171.0 210.999695 169.0 229.009995 999.0 242.066605 305.0 259.012909 284.0 259.020813 63.0 260.026611 600.0 340.044098 144.0 358.049286 852.0 490.087097 477.0 490.101807 429.0 490.119507 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344906 PEPMASS=796.533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 537.511 Da; putative annotation: N/A; putative formula: C34H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:24M.N5:scan:11967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344906 SCANS=23367 78.957497 100.0 78.962898 18.0 96.968597 27.0 241.010101 787.0 241.024399 18.0 259.011902 20.0 259.02179 374.0 259.036591 20.0 542.307983 48.0 542.315125 27.0 542.319824 29.0 584.316772 57.0 584.321777 51.0 584.326721 36.0 616.460327 23.0 616.467896 37.0 616.473022 40.0 634.478027 155.0 634.483215 152.0 634.490906 93.0 634.498596 39.0 634.503723 18.0 634.516602 17.0 793.839722 15.0 793.848328 18.0 793.859802 24.0 793.865479 23.0 793.871277 20.0 793.879883 17.0 793.888489 20.0 796.331177 15.0 796.359985 19.0 796.385925 16.0 796.391724 17.0 796.40033 18.0 796.411804 17.0 796.431885 22.0 796.532776 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344907 PEPMASS=453.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 84.0487 Da; putative annotation: N/A; putative formula: C5H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344907 SCANS=23368 57.033699 328.0 59.012901 749.0 66.637604 233.0 71.012901 502.0 71.049103 258.0 72.992104 999.0 73.028503 579.0 79.956299 285.0 80.964203 528.0 83.049202 320.0 85.028603 381.0 87.007797 838.0 96.959198 352.0 97.028702 242.0 99.044296 312.0 109.028603 261.0 111.007896 326.0 113.023598 448.0 113.060097 306.0 116.927498 401.0 121.064903 455.0 123.044197 314.0 123.080704 246.0 125.023697 381.0 125.059799 352.0 128.034698 238.0 135.080505 249.0 137.059998 307.0 151.075806 270.0 153.055298 286.0 167.070404 226.0 189.091599 275.0 191.107407 360.0 193.086807 314.0 201.128098 301.0 203.107605 244.0 209.783401 342.0 209.795502 275.0 210.149506 274.0 217.123093 272.0 261.14859 242.0 263.09259 267.0 291.125793 315.0 305.141296 285.0 349.130096 278.0 367.14151 253.0 411.095001 244.0 411.130096 273.0 428.476898 226.0 437.111115 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344908 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S29_neg_2:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344908 SCANS=23369 57.033699 288.0 59.012901 669.0 71.013 509.0 72.992302 628.0 73.028603 431.0 79.956398 419.0 80.964302 867.0 83.0494 327.0 85.028702 615.0 87.008003 706.0 87.044197 339.0 95.049896 236.0 97.028999 341.0 99.044403 448.0 101.023697 364.0 109.028503 254.0 109.065399 285.0 111.044403 482.0 113.023804 507.0 113.060097 398.0 115.0392 285.0 123.044502 608.0 125.059898 311.0 126.904297 323.0 127.039101 294.0 135.044693 265.0 137.060593 435.0 141.055099 291.0 149.060593 246.0 151.076202 298.0 153.055298 523.0 163.076294 340.0 167.070404 333.0 175.074799 215.0 177.092697 221.0 181.086105 231.0 189.091599 271.0 205.124695 217.0 209.081696 256.0 221.080399 818.0 229.085907 246.0 289.106903 219.0 303.146515 231.0 307.121185 466.0 325.130188 723.0 325.167999 309.0 371.08609 887.0 371.132385 999.0 371.173187 582.0 371.215912 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344909 PEPMASS=474.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 309.0895 Da; putative annotation: N/A; putative formula: C14H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344909 SCANS=23370 71.012802 81.0 71.013397 114.0 71.014 113.0 71.014503 80.0 72.991997 145.0 72.992599 240.0 72.993103 251.0 72.993698 161.0 85.027603 187.0 85.028297 391.0 85.029099 605.0 85.0298 589.0 85.030502 371.0 85.031303 172.0 99.008003 95.0 99.009003 108.0 99.009903 88.0 107.035004 102.0 107.036003 242.0 107.037102 392.0 107.038101 417.0 107.0392 273.0 107.040199 132.0 113.0214 149.0 113.022499 341.0 113.023697 548.0 113.024803 562.0 113.025902 366.0 113.0271 181.0 129.015396 139.0 129.016693 414.0 129.018097 733.0 129.019501 999.0 129.020905 828.0 129.022293 492.0 129.023697 178.0 147.024902 72.0 147.026596 242.0 147.028198 419.0 147.029907 529.0 147.031601 396.0 147.033295 223.0 147.035004 68.0 150.051697 126.0 150.053497 267.0 150.055206 411.0 150.057007 394.0 150.058701 250.0 150.060501 113.0 175.024002 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344910 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344910 SCANS=23371 50.2187 109.0 57.0331 207.0 59.012501 138.0 66.013496 120.0 70.321198 127.0 71.012497 136.0 74.256104 120.0 74.348 141.0 75.007301 999.0 79.955902 563.0 85.028 896.0 112.015099 325.0 113.022697 251.0 124.005997 318.0 201.993896 196.0 223.335403 140.0 265.091705 670.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344911 PEPMASS=249.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 94.0 Da; putative annotation: N/A; putative formula: C4H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_E8_561:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344911 SCANS=23372 57.033699 35.0 59.012901 11.0 67.018097 53.0 85.0289 44.0 87.008202 172.0 111.008598 999.0 173.009094 79.0 187.061203 21.0 191.019699 56.0 249.061401 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344912 PEPMASS=723.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 548.2721 Da; putative annotation: N/A; putative formula: C25H32N12O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344912 SCANS=23373 71.012703 79.0 72.905197 38.0 72.991798 96.0 73.028198 65.0 75.007401 105.0 85.028099 349.0 85.064499 98.0 87.0439 91.0 95.012604 81.0 97.064796 90.0 111.080498 158.0 113.023201 662.0 113.059303 375.0 114.910698 46.0 118.3554 43.0 123.080597 93.0 125.0961 46.0 133.013702 47.0 139.075806 70.0 169.086105 136.0 175.0242 181.0 178.050598 54.0 195.101898 92.0 266.105988 60.0 280.120697 57.0 340.162415 52.0 486.250214 199.0 504.260498 411.0 547.265808 999.0 723.525879 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344913 PEPMASS=290.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 97.9483 Da; putative annotation: N/A; putative formula: C3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344913 SCANS=23374 55.017399 13.0 57.033001 29.0 59.012299 709.0 71.012398 58.0 71.015999 13.0 72.991501 42.0 75.007202 206.0 76.978302 65.0 78.957703 20.0 78.975601 52.0 85.027901 321.0 85.033699 20.0 87.007004 54.0 89.022697 43.0 95.012199 122.0 96.967903 14.0 99.007103 142.0 100.902603 12.0 101.022301 12.0 103.001801 80.0 111.007004 12.0 113.022598 999.0 114.025497 16.0 115.0019 36.0 116.927299 13.0 117.0177 65.0 126.999603 143.0 128.033401 15.0 129.017502 40.0 134.044998 16.0 141.014893 63.0 149.058701 36.0 157.0121 28.0 172.952606 71.0 175.022903 303.0 187.9758 48.0 189.955505 22.0 193.032196 16.0 207.965607 71.0 208.928894 14.0 211.061295 12.0 229.016006 68.0 231.965698 101.0 232.973099 39.0 234.998306 11.0 236.997604 13.0 253.010406 257.0 255.007507 247.0 290.983612 455.0 291.094788 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344914 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 41.017 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_8:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344914 SCANS=23375 57.033699 384.0 57.441799 330.0 58.016499 352.0 59.012798 773.0 71.012901 547.0 72.992104 530.0 73.028702 920.0 80.964203 542.0 83.013 364.0 85.0289 604.0 87.008202 605.0 95.048897 359.0 96.959198 416.0 99.044296 415.0 101.023804 505.0 103.8172 334.0 113.0242 416.0 118.242401 308.0 121.065399 371.0 124.993797 333.0 133.065308 547.0 135.080307 493.0 147.080307 395.0 152.071198 345.0 189.091202 583.0 203.071899 389.0 205.086197 428.0 225.663193 676.0 235.782806 302.0 277.108398 432.0 321.100494 397.0 339.113586 999.0 347.131989 405.0 365.089996 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344915 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C3H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344915 SCANS=23376 50.7257 132.0 52.7659 155.0 54.003601 142.0 56.215599 193.0 59.012501 408.0 66.2435 174.0 71.012398 614.0 72.991699 350.0 73.232399 169.0 75.007103 248.0 85.028198 628.0 85.912399 173.0 87.007301 801.0 89.022697 217.0 99.007896 249.0 113.023102 632.0 128.9599 178.0 133.064499 191.0 148.533798 208.0 155.070099 175.0 159.0289 329.0 177.054993 999.0 273.077911 545.0 310.037506 224.0 353.085388 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344916 PEPMASS=295.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 129.9595 Da; putative annotation: N/A; putative formula: CH-2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:10291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344916 SCANS=23377 55.017502 57.0 57.033199 263.0 59.012501 381.0 61.987099 130.0 69.033096 45.0 71.012398 133.0 71.048897 52.0 72.991699 96.0 73.028099 90.0 74.023399 253.0 75.007301 999.0 76.968697 59.0 78.957703 107.0 79.955902 203.0 80.963799 80.0 83.012299 72.0 83.048798 53.0 85.028 752.0 86.031403 44.0 87.007401 175.0 94.979103 123.0 95.012299 109.0 96.958702 906.0 97.028198 71.0 99.007401 77.0 101.023102 59.0 109.064598 55.0 112.984398 103.0 113.023102 261.0 118.964798 45.0 124.039299 56.0 129.0177 51.0 130.9823 261.0 131.983398 47.0 136.908707 46.0 136.931198 88.0 146.960098 852.0 158.9776 104.0 164.926605 86.0 174.955399 549.0 205.050003 64.0 214.925797 87.0 216.9216 381.0 217.922607 44.0 234.933304 118.0 237.187103 51.0 280.622803 256.0 281.123596 84.0 281.622406 64.0 287.169312 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344917 PEPMASS=611.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 352.2617 Da; putative annotation: N/A; putative formula: C21H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:12575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344917 SCANS=23378 50.025902 67.0 52.808201 66.0 55.845501 68.0 55.887402 81.0 56.168598 58.0 57.7449 69.0 57.9072 54.0 58.1353 72.0 63.690102 61.0 78.958702 305.0 79.5961 77.0 81.531403 73.0 88.695099 88.0 89.147003 71.0 91.913902 121.0 96.969704 126.0 107.013603 77.0 112.985802 110.0 131.424301 75.0 151.003799 235.0 152.995895 999.0 169.014404 112.0 171.1026 358.0 183.139206 221.0 191.174103 79.0 195.139404 194.0 206.9767 66.0 219.901703 85.0 233.369995 88.0 238.417404 78.0 241.011597 537.0 277.217194 271.0 295.227814 359.0 315.049103 87.0 552.173828 88.0 611.28241 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344918 PEPMASS=237.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 30.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ95_neg_1:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344918 SCANS=23379 51.765598 10.0 79.956299 17.0 80.963997 13.0 96.958702 38.0 135.044693 13.0 149.095901 20.0 151.076004 13.0 163.075699 10.0 165.091202 16.0 166.026596 17.0 167.034103 28.0 175.039505 26.0 176.082993 12.0 178.026199 11.0 179.071106 51.0 181.049606 14.0 182.058807 11.0 189.054901 99.0 190.063507 37.0 191.070297 11.0 192.042496 57.0 192.078506 13.0 193.067093 11.0 193.086304 17.0 193.123093 62.0 193.159302 13.0 205.0858 19.0 207.065994 999.0 207.083801 17.0 216.989197 21.0 218.235504 75.0 222.089493 346.0 222.114395 13.0 237.037796 11.0 237.0793 40.0 237.112701 120.0 237.1492 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344919 PEPMASS=323.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 158.1302 Da; putative annotation: N/A; putative formula: C9H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:6803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344919 SCANS=23380 55.4632 88.0 71.012199 129.0 74.216599 82.0 74.866402 96.0 76.053398 89.0 80.733299 88.0 85.027702 188.0 91.352997 96.0 96.958397 224.0 100.261597 93.0 101.022797 306.0 101.7351 100.0 105.509697 93.0 109.882698 91.0 112.418098 100.0 129.0177 999.0 134.036194 284.0 135.042999 99.0 147.028503 704.0 161.023499 195.0 161.044296 599.0 186.632507 114.0 193.049393 368.0 214.365799 102.0 246.524307 115.0 286.863007 102.0 323.114197 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344920 PEPMASS=345.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 177.0595 Da; putative annotation: N/A; putative formula: C5H13N3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344920 SCANS=23381 59.014801 31.0 68.996696 156.0 73.028801 23.0 87.009804 188.0 108.047203 210.0 109.033897 140.0 111.0215 85.0 112.984703 29.0 118.072899 88.0 119.050697 29.0 122.061203 297.0 142.087204 32.0 147.031799 98.0 148.042404 98.0 150.055298 834.0 151.059494 198.0 156.981094 34.0 160.084305 136.0 166.050995 450.0 168.067093 999.0 173.114304 71.0 182.081696 145.0 194.060593 187.0 225.1138 40.0 267.186188 132.0 345.133698 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344921 PEPMASS=923.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 664.5433 Da; putative annotation: N/A; putative formula: C44H72O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:7291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344921 SCANS=23382 66.723602 462.0 70.8274 30.0 76.5896 30.0 78.957802 285.0 82.351402 31.0 88.517799 36.0 91.4804 35.0 96.9683 70.0 100.268402 37.0 101.957397 30.0 107.651199 40.0 152.9953 522.0 209.842804 31.0 223.000793 180.0 241.011795 897.0 259.021698 45.0 273.258911 38.0 286.193909 39.0 293.984894 36.0 297.036407 134.0 298.427795 35.0 307.263794 999.0 317.247894 782.0 397.250702 37.0 473.753693 34.0 882.757019 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344922 PEPMASS=915.597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 656.5749 Da; putative annotation: N/A; putative formula: C44H80O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:7524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344922 SCANS=23383 67.258102 25.0 78.957397 298.0 96.968102 72.0 152.994904 436.0 223.0009 198.0 241.011703 705.0 259.022186 59.0 297.037689 80.0 307.263702 999.0 309.279297 843.0 315.048401 27.0 445.272705 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344923 PEPMASS=913.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 654.5594 Da; putative annotation: N/A; putative formula: C44H78O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_66_06:scan:7344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344923 SCANS=23384 78.957703 299.0 96.968399 82.0 134.984299 11.0 152.995102 423.0 223.001099 221.0 241.011795 776.0 259.022614 61.0 261.259003 30.0 297.037598 77.0 305.248108 999.0 309.279388 952.0 315.048187 35.0 445.272491 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344924 PEPMASS=381.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00923 Demethoxycurcumin (delta mass: 44.2292 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:61:scan:5052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344924 SCANS=23385 133.309692 11.0 216.991501 17.0 217.076706 60.0 218.079895 154.0 218.986694 12.0 233.068207 73.0 234.074997 99.0 248.996002 13.0 256.983887 11.0 335.332489 256.0 336.114899 42.0 337.117798 999.0 338.122009 46.0 381.108093 270.0 381.337585 974.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344925 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 120.0057 Da; putative annotation: N/A; putative formula: C3H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H8:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344925 SCANS=23386 57.3759 257.0 59.0131 788.0 71.013397 371.0 85.007797 348.0 89.024101 999.0 101.0243 408.0 102.523499 233.0 119.034897 314.0 122.9804 270.0 137.007401 248.0 139.290497 264.0 141.279404 252.0 154.027496 365.0 162.320007 279.0 168.042496 297.0 169.051193 770.0 181.051193 704.0 233.082703 496.0 442.403595 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344926 PEPMASS=452.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 261.0611 Da; putative annotation: N/A; putative formula: C9H7N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_2:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344926 SCANS=23387 57.033699 238.0 59.013 436.0 71.012703 145.0 72.992203 342.0 78.250099 110.0 79.956497 330.0 80.963997 600.0 83.0494 174.0 83.818199 116.0 85.028603 265.0 86.023598 134.0 87.007797 332.0 87.044296 137.0 88.039398 117.0 89.882301 119.0 95.050003 125.0 96.959396 367.0 97.029198 170.0 99.044601 214.0 101.023399 184.0 104.164299 117.0 106.561501 113.0 109.840302 119.0 111.044403 194.0 113.023804 200.0 113.059799 179.0 113.764297 128.0 115.039902 121.0 115.920097 171.0 116.9282 224.0 121.0653 153.0 123.044601 233.0 125.023903 185.0 125.0597 200.0 126.903503 168.0 134.281296 133.0 135.045197 163.0 137.060394 199.0 149.060303 130.0 164.047897 134.0 191.054398 999.0 191.071304 150.0 200.045807 133.0 225.079407 160.0 233.118195 140.0 452.153809 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344927 PEPMASS=293.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 63.0182 Da; putative annotation: N/A; putative formula: C3HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:13797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344927 SCANS=23388 79.957603 999.0 80.965401 175.0 213.150406 159.0 215.019104 795.0 229.034607 203.0 230.042603 203.0 266.023712 218.0 275.056793 370.0 275.127289 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344928 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 282.1835 Da; putative annotation: N/A; putative formula: C16H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344928 SCANS=23389 55.018101 63.0 57.033501 159.0 59.012901 199.0 68.994499 74.0 69.033401 141.0 71.012802 271.0 71.049103 50.0 72.991997 329.0 73.028397 137.0 75.007797 72.0 81.033699 47.0 83.012299 62.0 83.0494 80.0 85.028397 349.0 87.007797 447.0 87.044197 395.0 95.012604 116.0 96.959099 70.0 97.028503 234.0 97.064903 75.0 99.007797 500.0 99.043999 141.0 101.023399 129.0 107.048401 55.0 109.028297 69.0 109.064201 49.0 111.008301 63.0 112.984703 231.0 113.023399 409.0 116.010597 49.0 123.007599 96.0 123.044296 52.0 125.022903 65.0 140.010193 86.0 141.018402 959.0 142.021194 59.0 151.039795 50.0 153.018402 104.0 158.020294 70.0 159.029099 92.0 209.154099 55.0 224.411697 59.0 299.186401 999.0 300.190399 208.0 339.181396 65.0 341.196991 79.0 349.160309 46.0 379.15741 47.0 415.165192 48.0 459.207611 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344929 PEPMASS=551.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 372.05 Da; putative annotation: N/A; putative formula: C20H20O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344929 SCANS=23390 58.8377 34.0 59.012402 196.0 71.013397 117.0 71.900803 34.0 73.030197 34.0 75.009499 34.0 83.014397 34.0 85.029099 156.0 87.006401 117.0 89.023598 505.0 97.024399 39.0 101.021103 117.0 112.680603 39.0 113.021004 832.0 114.523102 34.0 115.038002 39.0 119.036499 196.0 131.037598 39.0 143.036301 39.0 147.026993 39.0 149.041306 78.0 159.027405 117.0 161.050598 78.0 175.013107 34.0 179.052002 310.0 179.863495 34.0 180.504898 34.0 181.696396 34.0 195.987106 34.0 210.005295 34.0 210.343506 39.0 210.998306 999.0 214.081802 34.0 225.053406 39.0 231.063797 34.0 257.006714 34.0 267.008698 34.0 300.012207 34.0 300.516296 34.0 312.980194 34.0 327.065887 34.0 333.091614 34.0 362.965393 34.0 382.925293 34.0 402.987701 34.0 532.959717 34.0 551.286682 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344930 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344930 SCANS=23391 41.003101 378.0 43.0187 488.0 57.0345 150.0 59.013699 999.0 61.916599 98.0 65.7929 98.0 67.602097 108.0 68.9981 124.0 69.034401 292.0 69.355598 124.0 69.672302 112.0 71.013802 306.0 71.050102 261.0 72.992897 412.0 73.029297 139.0 75.008499 436.0 81.0345 185.0 83.050003 342.0 83.772697 103.0 87.008598 177.0 87.044998 365.0 95.050102 236.0 97.029404 101.0 97.065598 582.0 99.045097 256.0 100.339699 93.0 111.045097 238.0 112.672203 114.0 115.040001 282.0 115.076599 150.0 116.253197 101.0 123.044998 237.0 127.040199 185.0 141.055695 792.0 143.034698 95.0 148.286697 119.0 155.302307 98.0 156.784607 114.0 159.066101 662.0 185.045197 266.0 193.551697 101.0 203.056198 507.0 203.092194 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344931 PEPMASS=451.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 122.0413 Da; putative annotation: N/A; putative formula: C6H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344931 SCANS=23392 81.033501 37.0 86.0233 191.0 87.007698 41.0 93.033096 700.0 94.036499 252.0 98.023697 26.0 107.049004 143.0 108.020302 345.0 108.052498 50.0 109.022797 102.0 112.002701 886.0 113.005997 220.0 114.018402 116.0 119.049301 95.0 120.052498 49.0 121.028297 233.0 122.031197 140.0 123.0439 188.0 124.046898 102.0 125.023201 39.0 130.0867 34.0 133.028702 75.0 134.034103 29.0 135.044205 62.0 137.0233 32.0 140.033997 113.0 147.0439 25.0 149.023193 225.0 150.026901 107.0 151.039001 999.0 151.050995 49.0 152.042603 395.0 163.075897 50.0 173.060501 35.0 176.071396 70.0 177.055603 82.0 178.058197 35.0 189.041901 28.0 190.050201 49.0 191.053101 34.0 219.053299 58.0 220.060501 220.0 221.064896 137.0 274.154694 32.0 275.130005 30.0 282.078613 27.0 302.148804 28.0 320.159393 29.0 433.174591 29.0 451.184906 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344932 PEPMASS=371.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 43.938 Da; putative annotation: N/A; putative formula: H-2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_103:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344932 SCANS=23393 110.128998 11.0 139.067001 16.0 150.027496 17.0 151.150208 12.0 175.160294 13.0 177.129395 17.0 188.196594 14.0 193.148407 18.0 201.988297 17.0 203.026306 17.0 207.009003 34.0 219.306198 13.0 220.449997 18.0 221.134293 63.0 229.231201 11.0 239.160004 30.0 244.234406 17.0 247.150894 46.0 249.181595 29.0 251.073593 17.0 253.074493 29.0 264.131195 15.0 265.051788 202.0 267.242401 12.0 281.121185 55.0 282.217896 23.0 283.088989 191.0 290.229889 14.0 291.154999 16.0 295.215912 23.0 297.103485 38.0 298.152405 13.0 299.123993 29.0 303.083313 19.0 308.241699 38.0 309.141602 378.0 310.855896 38.0 321.080597 26.0 324.243591 11.0 324.989197 137.0 326.158813 106.0 327.142609 801.0 334.927704 43.0 339.154907 32.0 349.062195 31.0 349.66571 18.0 351.872314 73.0 352.381409 61.0 353.062592 999.0 361.833801 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344933 PEPMASS=567.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 406.1258 Da; putative annotation: Praeroside III; putative formula: C20H22O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344933 SCANS=23394 58.005299 43.0 59.0131 177.0 69.034103 237.0 71.013397 588.0 72.992699 41.0 73.028999 83.0 79.018402 53.0 81.034302 52.0 83.013603 56.0 85.029198 483.0 87.008499 98.0 89.0242 233.0 93.034302 44.0 95.013702 325.0 97.029404 177.0 99.008598 135.0 101.024399 273.0 107.013702 151.0 108.021797 473.0 109.029404 293.0 111.008797 47.0 113.024498 249.0 119.035004 118.0 121.029503 319.0 123.009003 305.0 124.0168 47.0 125.024498 277.0 131.035004 59.0 135.008499 212.0 137.024506 426.0 143.035004 93.0 149.0242 127.0 151.003601 87.0 152.011398 90.0 153.019394 999.0 161.045807 201.0 167.034698 44.0 169.065399 58.0 177.019196 74.0 195.029495 94.0 197.060806 272.0 221.066101 137.0 243.066299 346.0 243.089706 43.0 245.067795 110.0 263.077789 105.0 279.051605 95.0 297.061615 527.0 323.098785 105.0 459.115112 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344934 PEPMASS=265.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 116.0472 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344934 SCANS=23395 59.012402 406.0 70.712097 275.0 70.944901 153.0 71.012497 582.0 87.0439 717.0 101.022697 142.0 103.038696 162.0 113.023003 145.0 131.033493 574.0 151.059494 999.0 172.311798 132.0 265.036194 181.0 265.092102 379.0 265.125488 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344935 PEPMASS=587.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 378.2402 Da; putative annotation: N/A; putative formula: C22H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:12226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344935 SCANS=23396 55.1521 131.0 59.013199 716.0 60.467499 124.0 65.848701 175.0 70.426003 148.0 71.013298 756.0 75.849197 130.0 76.713402 128.0 77.352798 146.0 78.742798 128.0 80.540398 162.0 83.483498 132.0 85.028999 174.0 85.7882 165.0 89.024101 745.0 91.784798 148.0 91.913002 452.0 92.362 131.0 93.004997 142.0 97.508499 128.0 99.008499 172.0 101.0243 514.0 104.2342 154.0 112.603302 148.0 112.985603 999.0 113.979401 139.0 116.104797 152.0 131.034897 992.0 157.792007 138.0 180.973495 186.0 191.056396 609.0 210.359207 146.0 240.510895 148.0 269.25119 169.0 275.201996 196.0 287.484009 162.0 289.830902 162.0 377.080688 165.0 472.373291 195.0 527.441284 173.0 541.304993 188.0 567.936829 170.0 587.306824 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344936 PEPMASS=340.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 81.9687 Da; putative annotation: N/A; putative formula: C3H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:8373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344936 SCANS=23397 78.957298 456.0 80.963997 69.0 96.968597 999.0 98.974098 562.0 124.009598 486.0 136.008408 120.0 138.979599 91.0 140.011505 61.0 146.936096 62.0 151.878296 95.0 152.8992 127.0 158.925095 130.0 160.929504 195.0 168.998199 100.0 176.938095 102.0 178.942596 481.0 241.013397 359.0 243.003906 80.0 243.026001 80.0 243.077301 420.0 340.973389 285.0 340.993591 877.0 341.20871 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344937 PEPMASS=1397.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1218.6786 Da; putative annotation: N/A; putative formula: C63H94N8O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8383:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344937 SCANS=23398 71.015999 44.0 81.035698 84.0 83.014801 106.0 85.029602 152.0 89.023903 143.0 95.012001 41.0 97.034798 92.0 99.010597 68.0 99.044197 320.0 101.024399 912.0 111.004799 48.0 111.044701 93.0 112.9832 108.0 113.024902 805.0 119.034897 555.0 125.024101 324.0 127.039803 47.0 129.020004 63.0 131.033493 151.0 141.019104 73.0 143.034103 327.0 149.046295 147.0 153.0224 58.0 159.031601 115.0 161.0457 765.0 167.034195 65.0 179.055603 999.0 180.061005 54.0 181.049301 52.0 203.055496 66.0 221.067398 954.0 245.0625 64.0 263.075195 255.0 287.078705 49.0 323.09491 113.0 340.889587 42.0 383.116913 59.0 407.117004 75.0 425.121796 53.0 485.153809 46.0 1187.621826 63.0 1249.620361 310.0 1250.63501 194.0 1251.64563 130.0 1252.622681 61.0 1269.662231 46.0 1349.668457 489.0 1350.671997 254.0 1351.691528 319.0 1352.689209 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344938 PEPMASS=235.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 61.0162 Da; putative annotation: N/A; putative formula: CH3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344938 SCANS=23399 53.249401 15.0 59.259899 15.0 72.009003 124.0 72.297401 15.0 91.518402 16.0 102.975601 17.0 128.050598 20.0 130.065994 640.0 130.076004 33.0 131.037003 20.0 131.050293 41.0 132.783493 16.0 144.045502 90.0 145.076797 24.0 146.061096 168.0 147.092697 51.0 148.101898 18.0 150.855103 18.0 165.326797 16.0 170.981003 17.0 172.040604 19.0 174.055893 999.0 190.050903 571.0 205.055496 28.0 218.044998 43.0 235.067703 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344939 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 106.0515 Da; putative annotation: N/A; putative formula: H7N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run120:scan:4143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344939 SCANS=23400 59.013199 81.0 61.017399 24.0 71.013298 123.0 72.016602 18.0 72.9925 13.0 73.017502 31.0 73.029099 17.0 85.028999 29.0 87.008202 19.0 89.0242 169.0 90.027496 27.0 91.028503 52.0 93.034302 29.0 99.008698 12.0 101.024399 112.0 102.027802 29.0 103.028603 43.0 113.024498 66.0 114.027496 12.0 115.028702 26.0 119.035004 63.0 120.038399 14.0 121.029404 129.0 121.039101 39.0 121.050598 87.0 122.053802 21.0 123.045197 999.0 128.035202 22.0 131.034805 15.0 134.048904 17.0 143.034698 13.0 145.039093 13.0 161.045807 56.0 162.048798 23.0 163.050003 69.0 179.056 37.0 180.059296 11.0 181.060593 62.0 285.042114 90.0 285.075897 17.0 285.107788 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344940 PEPMASS=465.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 274.1774 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344940 SCANS=23401 55.017399 37.0 59.012501 432.0 61.9869 53.0 65.447701 35.0 71.012398 395.0 72.9916 88.0 75.007401 45.0 81.033501 36.0 85.028 110.0 87.007301 141.0 87.098198 36.0 88.893501 38.0 89.023102 549.0 91.7967 72.0 91.802803 99.0 93.033203 271.0 96.958801 220.0 96.968399 49.0 99.007103 39.0 101.022903 312.0 109.028099 88.0 111.043701 81.0 113.022903 198.0 113.924896 133.0 114.054398 39.0 114.932602 75.0 119.033699 268.0 127.002403 77.0 134.036194 129.0 134.058105 35.0 135.0439 132.0 137.022903 174.0 143.033493 60.0 161.022903 206.0 167.034195 43.0 173.044296 166.0 175.0401 57.0 179.033401 95.0 183.029297 93.0 191.055099 999.0 193.049698 167.0 197.045105 74.0 201.054306 37.0 257.045593 95.0 259.059814 40.0 285.041992 59.0 285.073792 38.0 290.358093 38.0 327.073303 46.0 367.104309 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344941 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 96.0575 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344941 SCANS=23402 57.033501 141.0 59.0131 122.0 71.012901 124.0 72.992104 230.0 73.028503 218.0 75.007698 805.0 85.028397 161.0 87.007797 202.0 109.064903 136.0 113.059898 371.0 135.562393 90.0 139.075897 100.0 143.069702 86.0 143.417603 81.0 153.092194 94.0 171.102097 190.0 181.086395 149.0 199.096802 290.0 217.106094 188.0 218.080704 115.0 219.447205 679.0 219.647903 79.0 243.086807 172.0 261.095612 999.0 261.12851 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344942 PEPMASS=293.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 44.0628 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:1_Palsa_ext:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344942 SCANS=23403 57.033699 45.0 59.012901 69.0 71.049202 40.0 73.028297 32.0 83.049202 37.0 87.007599 31.0 95.0494 30.0 97.064903 34.0 106.041603 58.0 109.064697 28.0 119.0495 23.0 121.065102 28.0 123.080299 41.0 137.096405 27.0 147.080704 48.0 149.096497 29.0 161.096405 574.0 163.039093 24.0 163.112 27.0 165.091293 21.0 177.0914 64.0 177.128403 27.0 179.106995 193.0 187.076706 25.0 187.112198 73.0 189.128006 36.0 191.107407 37.0 192.005997 63.0 193.1595 42.0 205.052505 26.0 205.086807 748.0 205.121506 171.0 205.159195 149.0 207.139099 22.0 221.116898 23.0 221.154694 26.0 224.822601 40.0 231.067001 30.0 231.102203 22.0 231.138702 121.0 233.115494 23.0 249.077301 999.0 249.112793 107.0 249.149994 342.0 249.182495 29.0 275.128998 24.0 293.0672 946.0 293.102386 102.0 293.140289 594.0 293.176392 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344943 PEPMASS=352.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALBUTAMOL (delta mass: 114.0009 Da; putative annotation: N/A; putative formula: C2H2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:13_Lab_33_A5M_Neg_MS2_2_28_07_2021:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344943 SCANS=23404 122.059898 325.0 122.060997 325.0 123.042702 325.0 137.097 325.0 188.039001 325.0 202.122192 500.0 218.119202 325.0 219.102905 325.0 220.100998 325.0 220.110001 325.0 220.138794 325.0 232.097 325.0 234.114594 325.0 246.110107 325.0 246.111694 325.0 262.14389 824.0 262.180298 325.0 263.129486 325.0 264.125214 500.0 264.135193 325.0 264.166687 325.0 290.105988 325.0 290.111206 325.0 290.140686 325.0 290.142487 325.0 290.145905 325.0 291.101013 325.0 306.108887 325.0 308.077698 325.0 308.0867 325.0 308.113586 500.0 308.118896 824.0 308.122498 824.0 308.126099 500.0 308.1315 674.0 308.149414 824.0 308.153015 824.0 308.161896 325.0 308.172699 325.0 352.098694 500.0 352.102509 674.0 352.106415 999.0 352.110199 999.0 352.112091 999.0 352.119812 500.0 352.131287 500.0 352.138885 999.0 352.144714 824.0 352.146606 824.0 352.160004 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344944 PEPMASS=330.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 134.0697 Da; putative annotation: N/A; putative formula: C4H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344944 SCANS=23405 52.229599 20.0 53.129398 19.0 54.1894 22.0 57.274799 23.0 65.404999 20.0 68.312599 23.0 71.644302 24.0 73.040497 63.0 96.009003 49.0 109.0168 269.0 115.044701 15.0 115.051201 999.0 116.072098 29.0 117.384804 28.0 118.324303 28.0 152.071793 115.0 155.643295 27.0 196.061493 976.0 200.382202 24.0 201.200394 25.0 213.051407 121.0 312.121399 102.0 330.123993 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344945 PEPMASS=494.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 303.0715 Da; putative annotation: N/A; putative formula: C11H9N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S72_neg_1:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344945 SCANS=23406 57.0336 194.0 59.012901 303.0 61.987202 64.0 71.012901 128.0 71.049301 82.0 72.992203 228.0 73.028503 175.0 75.007698 72.0 78.917801 86.0 79.956398 177.0 80.915703 70.0 80.964302 355.0 83.049301 124.0 85.028503 187.0 87.008003 321.0 87.044296 136.0 95.049202 110.0 96.959099 302.0 97.028397 113.0 97.064796 120.0 99.044098 163.0 99.925102 67.0 101.059799 70.0 107.049202 86.0 109.064903 137.0 111.044197 165.0 113.023499 111.0 113.060303 99.0 115.039001 123.0 116.927696 143.0 123.044403 106.0 123.080803 100.0 125.059601 134.0 125.096298 94.0 126.904404 117.0 135.080902 74.0 137.096298 86.0 139.039597 83.0 139.075806 114.0 149.096695 62.0 151.075607 95.0 153.054504 79.0 153.091599 81.0 167.070404 70.0 179.070099 69.0 191.054504 999.0 220.468399 166.0 389.218292 74.0 448.121399 101.0 494.275391 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344946 PEPMASS=565.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 372.2679 Da; putative annotation: N/A; putative formula: C25H32N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344946 SCANS=23407 59.012299 69.0 61.502602 56.0 62.571999 56.0 71.012398 133.0 72.899002 64.0 72.991501 126.0 75.007301 353.0 76.026604 51.0 76.055496 53.0 83.012398 65.0 85.028 418.0 89.972702 75.0 91.793297 91.0 98.723297 59.0 113.0233 426.0 184.948807 66.0 193.033997 57.0 219.661301 64.0 262.109894 61.0 335.042603 80.0 336.169403 69.0 381.514709 70.0 389.269989 240.0 565.30127 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344947 PEPMASS=310.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannitol (delta mass: 129.0211 Da; putative annotation: N/A; putative formula: C8H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:5334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344947 SCANS=23408 58.004601 16.0 59.012199 109.0 62.977402 12.0 71.012199 194.0 72.991501 25.0 84.562103 12.0 85.027802 57.0 85.577599 13.0 87.007202 37.0 87.203201 11.0 89.022797 196.0 89.748901 14.0 92.0495 15.0 92.191704 18.0 95.012398 20.0 99.007797 13.0 101.022903 167.0 104.610901 11.0 113.022903 100.0 118.028 27.0 119.0336 82.0 119.297798 12.0 120.0438 40.0 128.048706 17.0 131.034195 27.0 132.044205 41.0 134.059601 20.0 144.044006 56.0 146.023407 999.0 146.060303 32.0 146.253906 13.0 147.031097 233.0 148.038803 129.0 150.054596 17.0 158.059601 19.0 160.039001 751.0 162.056595 13.0 172.0392 60.0 174.054794 108.0 179.020996 83.0 186.054398 39.0 202.049698 209.0 214.049301 62.0 310.093109 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344948 PEPMASS=246.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 67.8833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D2:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344948 SCANS=23409 59.013199 408.0 71.013397 600.0 72.992798 259.0 73.028999 105.0 75.008301 193.0 78.958603 128.0 83.049896 134.0 84.990501 293.0 85.029198 153.0 87.008598 258.0 87.044998 125.0 89.0243 217.0 89.925499 160.0 90.933403 295.0 95.050102 83.0 96.969597 999.0 97.029297 129.0 99.008797 89.0 99.044998 121.0 101.024498 282.0 105.019302 146.0 106.928596 492.0 111.009003 122.0 111.045403 102.0 113.024597 280.0 115.040298 87.0 119.034698 164.0 122.975998 116.0 123.045502 106.0 127.001404 421.0 129.019608 81.0 130.965103 173.0 131.035202 174.0 133.014496 87.0 135.030197 99.0 139.001404 346.0 141.056198 124.0 141.092407 100.0 143.035004 80.0 149.045898 152.0 158.960098 127.0 159.066803 85.0 160.939301 233.0 179.056198 275.0 185.046097 150.0 185.082306 89.0 211.082993 146.0 229.072006 161.0 247.045197 331.0 247.082199 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344949 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060"" (delta mass: 18.0207 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344949 SCANS=23410 96.1474 11.0 107.553101 12.0 113.024399 159.0 113.613899 13.0 114.395699 11.0 117.019798 14.0 126.335899 11.0 127.584702 11.0 129.019302 58.0 131.034805 26.0 131.476395 24.0 131.488602 18.0 131.502396 72.0 131.508698 35.0 131.514999 22.0 131.518494 42.0 131.5345 29.0 134.808197 11.0 140.4758 11.0 144.462006 13.0 146.332397 12.0 157.014008 148.0 166.434402 13.0 175.024704 175.0 176.499603 11.0 178.024597 12.0 189.055206 14.0 193.035095 205.0 203.669098 12.0 209.117706 31.0 231.043396 11.0 242.927795 13.0 263.188812 15.0 267.159698 51.0 267.908905 11.0 289.481506 12.0 304.118195 39.0 304.15509 68.0 315.698792 12.0 325.1651 217.0 347.170898 13.0 356.15271 49.0 363.286987 11.0 367.175293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344950 PEPMASS=505.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040"" (delta mass: 152.0024 Da; putative annotation: N/A; putative formula: C7H5O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060095:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344950 SCANS=23411 169.014099 12.0 173.045395 63.0 179.034805 38.0 191.055893 12.0 203.034805 100.0 255.065994 52.0 299.055786 86.0 317.066406 25.0 325.056091 21.0 335.076904 50.0 343.066711 25.0 353.087494 999.0 354.090515 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344951 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344951 SCANS=23412 53.162399 139.0 59.013699 370.0 64.9142 119.0 71.013901 358.0 79.125298 116.0 86.470497 128.0 89.024498 447.0 91.040199 301.0 93.644798 131.0 94.8144 123.0 101.024399 297.0 113.024498 283.0 113.902802 119.0 119.034897 118.0 121.699097 122.0 123.483299 112.0 141.763504 149.0 154.050995 999.0 154.547302 122.0 166.051102 154.0 185.080307 119.0 202.071198 127.0 206.012299 136.0 210.761093 546.0 294.121613 125.0 303.429993 201.0 309.152313 136.0 366.699402 132.0 418.267212 130.0 430.514587 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344952 PEPMASS=299.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 138.0308 Da; putative annotation: N/A; putative formula: CH7N4O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344952 SCANS=23413 71.014 999.0 83.013901 462.0 85.029099 649.0 87.008598 425.0 93.038696 487.0 101.025703 699.0 113.024803 574.0 119.034698 637.0 131.051804 774.0 137.025208 400.0 137.103195 187.0 151.042892 612.0 151.491196 262.0 203.439606 450.0 204.325806 212.0 223.387695 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344953 PEPMASS=405.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 61.9959 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344953 SCANS=23414 58.575802 19.0 59.012501 44.0 72.138 24.0 80.963699 117.0 88.039398 24.0 89.022903 32.0 92.661598 79.0 113.070801 31.0 121.029198 23.0 123.043999 34.0 123.677002 25.0 131.046204 30.0 131.057205 26.0 133.028 53.0 136.052002 145.0 137.060593 33.0 143.056595 152.0 149.023407 40.0 149.060806 26.0 150.031403 478.0 151.039093 122.0 157.0616 212.0 162.031403 39.0 164.047501 116.0 165.055298 113.0 180.042297 47.0 191.811798 26.0 195.066299 327.0 201.087204 30.0 203.082596 41.0 209.045197 232.0 215.090393 95.0 237.077393 113.0 245.093796 54.0 246.096405 38.0 253.072601 27.0 257.115387 39.0 272.659088 22.0 283.096893 96.0 284.106903 138.0 299.129608 204.0 311.093506 371.0 343.119507 999.0 405.102203 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344954 PEPMASS=1095.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 916.4597 Da; putative annotation: N/A; putative formula: C49H60N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344954 SCANS=23415 85.028397 127.0 89.023399 478.0 96.959297 226.0 99.591301 103.0 101.023201 317.0 113.0233 544.0 119.033997 112.0 126.903503 97.0 143.033005 122.0 161.044205 275.0 202.207108 101.0 209.084198 305.0 217.956604 184.0 217.977997 999.0 303.149292 154.0 315.387787 93.0 465.691803 99.0 717.421326 110.0 735.442505 131.0 853.514282 192.0 897.485718 499.0 1059.533936 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344955 PEPMASS=208.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HORDENINE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:19_b2t2_wt:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344955 SCANS=23416 81.07 34.0 82.028801 238.0 95.036598 19.0 108.044701 29.0 121.052498 354.0 122.060303 168.0 136.039703 41.0 148.076096 24.0 153.042496 143.0 163.996002 12.0 164.107498 999.0 208.098007 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344956 PEPMASS=645.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 484.2158 Da; putative annotation: N/A; putative formula: C26H28N8S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344956 SCANS=23417 54.082001 136.0 59.012699 535.0 71.012604 589.0 73.028297 321.0 79.017601 298.0 83.012398 433.0 84.530197 121.0 87.043999 210.0 97.028198 278.0 99.007401 206.0 101.023003 511.0 103.320602 128.0 108.581398 117.0 113.023102 267.0 115.038597 198.0 117.054604 999.0 125.023102 358.0 139.038803 209.0 140.930695 134.0 145.576004 113.0 156.713501 140.0 161.044601 459.0 165.639801 142.0 175.059998 358.0 303.158112 344.0 351.127808 598.0 409.172913 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344957 PEPMASS=189.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 25.978 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_48_Pool_Hilic_neg-Pool:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344957 SCANS=23418 56.995899 72.0 59.013802 367.0 71.013603 966.0 83.052002 348.0 85.030403 88.0 87.011803 445.0 88.038696 179.0 90.007896 453.0 99.005699 285.0 100.937302 384.0 101.027702 384.0 101.060699 576.0 109.009399 150.0 115.003403 768.0 127.039703 646.0 129.054794 217.0 145.038498 230.0 145.047302 518.0 171.028595 999.0 171.051605 375.0 188.966293 394.0 188.981705 788.0 189.042007 394.0 189.076904 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344958 PEPMASS=469.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 276.1726 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ84_neg_1:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344958 SCANS=23419 57.0336 609.0 59.012901 987.0 71.012901 299.0 72.991997 843.0 73.028503 826.0 78.918098 316.0 79.956299 400.0 80.964104 361.0 81.034401 235.0 83.049103 412.0 85.028503 488.0 87.007797 805.0 87.044197 346.0 95.0495 235.0 96.959297 651.0 97.028503 263.0 97.064903 335.0 99.008202 403.0 99.044197 316.0 101.023201 389.0 107.049103 430.0 111.044403 492.0 113.023499 386.0 115.039703 275.0 121.065002 235.0 123.081299 294.0 125.023697 297.0 125.060204 419.0 126.904297 336.0 127.040001 254.0 137.060303 234.0 137.095901 335.0 139.076294 325.0 149.096497 303.0 153.091202 247.0 165.091507 281.0 177.128906 251.0 183.066101 300.0 189.092499 256.0 191.108597 332.0 218.218597 999.0 218.245499 714.0 261.149292 260.0 275.16449 243.0 287.129486 245.0 303.137085 349.0 381.191589 245.0 425.22229 312.0 469.157196 669.0 469.206085 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344959 PEPMASS=649.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 429.1304 Da; putative annotation: N/A; putative formula: C17H24N3O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344959 SCANS=23420 50.973202 143.0 59.012501 999.0 66.4487 151.0 71.012199 701.0 73.028 215.0 73.906601 154.0 73.943398 157.0 85.028099 296.0 89.022797 508.0 101.023003 525.0 110.573997 170.0 113.023102 209.0 116.3088 166.0 118.6605 170.0 119.033401 239.0 136.739105 190.0 138.030807 227.0 139.003204 186.0 143.724197 204.0 153.055206 654.0 157.086105 325.0 195.0672 262.0 202.064301 210.0 213.726105 202.0 233.0802 249.0 373.129913 269.0 419.171509 732.0 441.158386 176.0 528.433899 209.0 581.226624 875.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344960 PEPMASS=311.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 150.036 Da; putative annotation: N/A; putative formula: C5H12OP2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344960 SCANS=23421 59.0158 142.0 71.014801 128.0 73.028397 72.0 83.017097 22.0 85.0326 26.0 89.029297 94.0 101.027298 117.0 113.022301 111.0 113.034103 17.0 119.036201 100.0 124.005798 67.0 131.014893 274.0 131.034897 28.0 149.028793 372.0 149.051605 29.0 150.027298 20.0 159.030106 30.0 161.044403 122.0 167.039398 31.0 178.018494 21.0 180.073303 11.0 191.040802 22.0 205.123306 34.0 206.116592 92.0 223.053604 12.0 249.115799 51.0 311.081909 999.0 311.114288 42.0 311.122986 71.0 311.159088 42.0 311.230804 205.0 311.285889 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344961 PEPMASS=609.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.1328 Da; putative annotation: N/A; putative formula: C18H27N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16489_NEG:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344961 SCANS=23422 83.013496 21.0 85.029198 144.0 89.0242 552.0 95.013802 55.0 101.024399 999.0 113.024597 952.0 119.035103 759.0 125.024597 51.0 131.035004 77.0 143.035004 122.0 149.045807 145.0 161.0457 50.0 173.0457 382.0 179.056396 471.0 191.056396 106.0 209.066895 771.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344962 PEPMASS=347.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 127.0436 Da; putative annotation: N/A; putative formula: C9H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344962 SCANS=23423 55.019402 28.0 57.035 33.0 59.014099 999.0 71.014198 631.0 73.0298 104.0 77.238197 20.0 83.014198 48.0 83.050903 66.0 83.666397 22.0 85.0299 154.0 89.024803 658.0 95.014397 36.0 97.066704 23.0 99.008904 30.0 101.016502 38.0 101.024902 629.0 104.2864 22.0 110.061699 447.0 113.025101 352.0 118.067001 55.0 119.035698 252.0 121.017601 23.0 122.051102 14.0 122.061699 622.0 126.532204 18.0 131.036102 26.0 133.132202 19.0 144.046204 423.0 145.054794 45.0 159.031006 34.0 161.046402 92.0 162.056793 659.0 163.065002 150.0 167.108307 25.0 179.056503 27.0 185.120499 29.0 215.122604 28.0 222.885696 26.0 255.115097 221.0 267.115387 460.0 273.126404 144.0 285.126099 745.0 303.137085 115.0 320.355988 22.0 347.174286 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344963 PEPMASS=164.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 56.0626 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE1_LPool_Neg:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344963 SCANS=23424 58.029598 11.0 60.601002 11.0 66.034798 999.0 80.0504 14.0 93.034103 11.0 107.0373 29.0 107.775101 11.0 108.045502 985.0 120.045502 21.0 121.065804 29.0 122.061203 62.0 144.854004 13.0 146.110306 16.0 149.008896 14.0 164.017197 26.0 164.043594 15.0 164.080994 293.0 164.107803 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344964 PEPMASS=353.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 160.0893 Da; putative annotation: N/A; putative formula: C4H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_107:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344964 SCANS=23425 57.033401 688.0 59.0126 999.0 69.0336 248.0 71.013 271.0 71.049202 222.0 72.991699 614.0 73.028 378.0 83.0494 295.0 85.028198 356.0 87.0075 514.0 95.048897 210.0 97.027901 328.0 99.043999 220.0 107.048599 188.0 109.064102 345.0 111.043503 257.0 112.038498 231.0 113.0233 276.0 115.038101 187.0 121.064003 406.0 123.043999 280.0 125.058403 221.0 135.079498 388.0 137.059601 262.0 138.054504 194.0 147.0793 278.0 149.096497 229.0 151.074997 218.0 159.081406 279.0 159.115906 304.0 161.095596 394.0 163.076401 280.0 165.0896 188.0 173.094803 178.0 175.076401 245.0 175.111206 502.0 177.090195 521.0 177.126999 503.0 179.106094 216.0 185.095093 222.0 189.0896 256.0 191.104996 261.0 203.106003 935.0 205.086197 204.0 221.118195 620.0 247.093597 369.0 247.140793 237.0 265.108002 427.0 309.105804 209.0 353.114685 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344965 PEPMASS=364.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 200.117 Da; putative annotation: Val-Thr; putative formula: C9H16N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_2_HILICneg:scan:10112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344965 SCANS=23426 41.998798 68.0 46.5214 49.0 61.367401 53.0 73.041 60.0 76.569298 54.0 89.769302 46.0 98.124496 46.0 122.057098 46.0 129.102997 73.0 147.046097 129.0 155.082901 95.0 158.258698 48.0 160.088104 53.0 164.072403 401.0 172.109299 631.0 180.066605 100.0 186.125793 110.0 200.140701 104.0 320.161102 999.0 320.218994 77.0 329.553101 52.0 334.178986 149.0 364.188202 606.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344966 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 116.0109 Da; putative annotation: MALATE; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A8_660:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344966 SCANS=23427 59.013199 88.0 71.013397 943.0 71.016701 13.0 72.992699 178.0 73.029099 16.0 85.029099 44.0 87.008301 15.0 89.0242 17.0 101.024498 111.0 113.0243 22.0 114.995796 15.0 115.0037 269.0 122.969597 56.0 131.035004 30.0 133.014297 42.0 161.046005 12.0 163.061203 999.0 261.061096 159.0 279.072388 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344967 PEPMASS=899.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 738.4204 Da; putative annotation: 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside; putative formula: C39H62O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344967 SCANS=23428 71.012802 789.0 77.013496 110.0 85.028198 159.0 89.023399 999.0 101.023399 506.0 113.023399 495.0 119.034103 149.0 161.044098 257.0 165.305893 103.0 179.054993 147.0 198.624603 96.0 225.146301 132.0 225.168594 212.0 296.986115 116.0 580.416077 104.0 780.974792 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344968 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 162.0546 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:6112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344968 SCANS=23429 73.027802 43.0 97.023697 87.0 101.0261 87.0 115.037498 43.0 119.042198 43.0 141.016495 130.0 142.0112 43.0 161.042206 217.0 179.051102 335.0 221.0737 87.0 245.048599 43.0 251.084702 43.0 276.928986 43.0 281.076996 43.0 311.107697 43.0 323.115112 87.0 341.105896 472.0 358.958008 87.0 375.204498 37.0 378.03009 43.0 383.11319 285.0 400.861694 37.0 413.109589 43.0 419.00061 43.0 423.000214 43.0 424.979614 43.0 425.136108 130.0 440.880798 87.0 443.135315 130.0 462.8703 130.0 485.138 130.0 486.82959 43.0 500.921509 43.0 501.028412 43.0 503.154114 174.0 520.892212 43.0 522.9375 87.0 526.901184 43.0 544.84613 87.0 545.17749 478.0 549.115784 43.0 584.868591 43.0 587.185486 43.0 604.865479 43.0 605.041809 87.0 629.069885 43.0 647.25061 43.0 663.125488 43.0 664.950806 43.0 665.229797 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344969 PEPMASS=479.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 138.0333 Da; putative annotation: N/A; putative formula: C8H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344969 SCANS=23430 59.012199 251.0 71.012199 354.0 87.416199 79.0 89.022797 356.0 90.715698 79.0 96.958702 964.0 113.023003 127.0 125.023201 286.0 126.903702 167.0 127.736099 80.0 131.033707 127.0 140.010193 210.0 143.047302 81.0 149.044205 82.0 155.033707 999.0 251.796799 84.0 293.088409 184.0 317.089386 101.0 366.815613 80.0 391.350891 88.0 395.293091 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344970 PEPMASS=326.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 133.0894 Da; putative annotation: N/A; putative formula: C9H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_018:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344970 SCANS=23431 52.727402 204.0 57.0336 367.0 59.012699 325.0 71.049202 275.0 72.664902 202.0 72.9925 387.0 85.027901 307.0 87.007202 366.0 89.7966 223.0 96.044098 271.0 99.044296 330.0 104.862198 208.0 124.0382 255.0 136.0746 272.0 138.054398 271.0 150.089905 372.0 152.070099 208.0 164.069702 282.0 176.107193 700.0 176.946793 242.0 178.085907 381.0 220.096497 347.0 282.130493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344971 PEPMASS=192.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 29.8673 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_05:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344971 SCANS=23432 57.033199 17.0 59.012699 30.0 71.012604 129.0 72.991798 14.0 73.028397 37.0 75.0075 13.0 79.956001 12.0 80.963898 16.0 85.028397 110.0 89.0233 15.0 89.924599 143.0 90.922501 72.0 90.932404 999.0 91.930298 141.0 93.9459 24.0 94.991898 12.0 96.959 86.0 97.028198 17.0 101.0233 117.0 105.018303 54.0 105.919701 69.0 107.925301 73.0 108.932999 16.0 109.941002 59.0 112.891403 26.0 112.936302 76.0 113.023499 70.0 115.0392 11.0 115.919403 11.0 123.920303 12.0 131.034103 27.0 133.013504 13.0 134.922394 12.0 135.9207 10.0 146.862701 41.0 148.899902 176.0 149.936203 27.0 161.0448 17.0 163.060593 344.0 164.894897 228.0 175.024506 21.0 192.848694 166.0 192.889603 14.0 192.910797 21.0 193.033798 10.0 193.071396 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344972 PEPMASS=353.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 94.2168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:4223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344972 SCANS=23433 78.959801 319.0 96.969398 261.0 124.011902 74.0 181.125793 178.0 221.065094 197.0 223.008698 230.0 235.138901 102.0 241.013504 308.0 255.037292 465.0 259.02359 301.0 299.200195 229.0 334.998596 188.0 353.010193 386.0 353.239807 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344973 PEPMASS=397.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 72.0441 Da; putative annotation: N/A; putative formula: CH4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16a_NEG:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344973 SCANS=23434 57.033501 56.0 59.012699 48.0 71.049301 25.0 78.917999 59.0 78.958 87.0 79.956299 112.0 80.916 60.0 80.964203 189.0 87.044899 26.0 90.936501 26.0 94.261703 23.0 96.959099 218.0 97.064796 27.0 109.539101 31.0 123.043602 24.0 126.904099 30.0 160.668594 29.0 171.100998 54.0 177.128403 30.0 225.121597 47.0 225.144699 37.0 247.207397 51.0 273.187286 38.0 289.18161 50.0 307.19101 58.0 325.156708 42.0 325.202087 999.0 325.24649 45.0 329.23349 47.0 330.695801 28.0 353.198395 32.0 361.180115 116.0 397.125092 64.0 397.180786 121.0 397.225708 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344974 PEPMASS=369.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 217.9507 Da; putative annotation: N/A; putative formula: C2H8N2O2P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:35768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344974 SCANS=23435 52.765301 87.0 54.575699 77.0 57.461601 89.0 59.014 745.0 61.297901 81.0 63.255501 97.0 66.108803 99.0 71.011597 198.0 85.027397 245.0 96.370201 88.0 99.0065 190.0 108.005501 77.0 113.022499 141.0 114.450401 75.0 118.992897 131.0 123.012299 407.0 127.001801 263.0 137.028 284.0 141.017197 439.0 151.056198 999.0 153.015198 97.0 167.141907 72.0 168.989899 843.0 187.023605 114.0 204.971603 124.0 205.015701 430.0 205.1595 157.0 218.986206 334.0 230.672394 79.0 261.237 100.0 272.026611 87.0 279.602112 76.0 292.985901 87.0 298.184601 85.0 323.332611 95.0 328.997894 220.0 368.976807 557.0 369.165009 102.0 369.191193 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344975 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 288.173 Da; putative annotation: N/A; putative formula: C11H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:4907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344975 SCANS=23436 43.849899 20.0 44.998199 38.0 53.4687 43.0 59.013901 197.0 71.014 87.0 72.718803 20.0 75.009003 111.0 78.344704 21.0 85.0298 167.0 87.008698 53.0 89.0242 43.0 95.013802 46.0 99.008698 106.0 103.003502 37.0 109.777802 21.0 112.0886 23.0 113.0243 364.0 115.0037 35.0 117.018997 56.0 129.018799 24.0 136.053406 217.0 149.061005 176.0 175.025497 153.0 261.185303 108.0 283.05899 29.0 304.169586 150.0 305.176514 462.0 386.084991 28.0 419.207794 40.0 463.200714 24.0 481.081787 60.0 481.208191 999.0 481.327911 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344976 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 360.1576 Da; putative annotation: N/A; putative formula: C20H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344976 SCANS=23437 71.0131 236.0 82.149803 67.0 85.029602 66.0 88.479202 68.0 89.023598 364.0 101.023598 264.0 113.023499 130.0 119.034599 118.0 120.011299 82.0 135.029404 84.0 143.0345 96.0 150.031906 142.0 161.042603 66.0 165.055695 162.0 169.013 100.0 173.5392 999.0 177.054504 176.0 179.055695 201.0 181.046204 84.0 183.101105 87.0 195.064804 106.0 226.650101 75.0 263.321014 74.0 284.184601 74.0 299.985199 72.0 300.999115 207.0 329.139893 74.0 491.191101 186.0 539.218201 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344977 PEPMASS=463.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascochlorin (delta mass: 60.0178 Da; putative annotation: N/A; putative formula: CH4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3043:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344977 SCANS=23438 122.035004 13.0 208.994598 12.0 225.780502 11.0 227.554001 20.0 228.069702 26.0 229.399902 10.0 264.051697 52.0 265.065308 13.0 403.169312 999.0 463.182098 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344978 PEPMASS=238.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ia:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344978 SCANS=23439 59.013199 22.0 71.013496 108.0 79.9571 143.0 80.964798 22.0 92.0504 16.0 122.097702 273.0 148.076904 100.0 149.080002 15.0 154.992599 30.0 159.044998 42.0 166.087402 999.0 167.091095 56.0 170.987595 18.0 174.998901 15.0 176.108398 19.0 178.992905 21.0 185.999298 29.0 188.031403 23.0 195.005402 14.0 195.138794 84.0 199.000397 15.0 236.978897 18.0 237.015594 27.0 237.516403 19.0 238.014496 13.0 238.108597 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344979 PEPMASS=577.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 396.1269 Da; putative annotation: N/A; putative formula: C21H16N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344979 SCANS=23440 59.013599 74.0 59.6465 29.0 60.992802 65.0 67.899498 33.0 71.013702 67.0 73.029198 71.0 80.680199 37.0 83.013702 34.0 83.7164 33.0 88.987999 999.0 89.0243 498.0 95.456596 40.0 97.029404 58.0 101.0243 492.0 113.024597 39.0 115.039803 43.0 119.034897 122.0 143.035202 107.0 161.045395 293.0 163.060593 219.0 175.296494 37.0 205.071701 959.0 205.090195 67.0 247.082108 254.0 294.375488 37.0 325.115906 149.0 330.34021 35.0 367.124512 142.0 409.135712 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344980 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 202.1364 Da; putative annotation: N/A; putative formula: C7H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_057:scan:3704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344980 SCANS=23441 50.536499 204.0 57.033401 760.0 59.0126 999.0 61.971298 208.0 71.013702 202.0 71.049202 424.0 72.992401 273.0 73.028 600.0 83.0495 213.0 83.614899 210.0 85.028 260.0 87.007103 574.0 97.027901 231.0 99.043701 307.0 109.065201 397.0 121.064201 221.0 123.0812 269.0 137.057297 237.0 137.094894 246.0 149.093506 231.0 151.074295 380.0 189.124893 211.0 201.123093 250.0 207.019806 231.0 291.193787 409.0 335.185303 491.0 379.188904 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344981 PEPMASS=943.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 782.409 Da; putative annotation: N/A; putative formula: C40H62O15)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344981 SCANS=23442 56.361698 36.0 59.012299 999.0 59.015099 75.0 71.012299 590.0 73.028099 137.0 83.011902 38.0 83.752403 37.0 85.028099 141.0 87.0075 91.0 87.043999 55.0 89.022903 829.0 92.150497 38.0 95.012398 55.0 99.007401 41.0 101.023102 823.0 103.038399 101.0 112.984901 55.0 113.023102 377.0 115.039001 158.0 119.033699 366.0 131.033905 183.0 143.034103 213.0 161.043701 49.0 163.059998 123.0 205.070999 163.0 284.526001 46.0 395.772705 41.0 471.318787 44.0 645.743713 51.0 668.079285 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344982 PEPMASS=589.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 86.0298 Da; putative annotation: N/A; putative formula: C3H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344982 SCANS=23443 58.793701 84.0 59.012501 265.0 63.1264 82.0 71.012398 269.0 72.991402 160.0 75.007202 308.0 78.808098 98.0 84.8013 95.0 85.028 439.0 87.007103 103.0 88.503304 84.0 89.023003 145.0 95.012802 94.0 97.051102 86.0 97.343803 91.0 101.252701 94.0 106.561996 89.0 113.022903 372.0 119.551003 106.0 133.013306 132.0 154.982101 108.0 163.216003 116.0 232.477997 116.0 507.566498 107.0 521.203125 999.0 589.188477 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344983 PEPMASS=838.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 659.5615 Da; putative annotation: N/A; putative formula: C41H69N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_B2_NEG:scan:6175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344983 SCANS=23444 59.014 468.0 71.014 374.0 89.024597 529.0 101.024597 456.0 104.448196 200.0 107.269501 199.0 119.0355 459.0 179.055099 231.0 253.216507 211.0 309.316101 250.0 410.362488 999.0 597.119324 187.0 802.635925 854.0 818.23822 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344984 PEPMASS=1353.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1174.3635 Da; putative annotation: N/A; putative formula: C83H46N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344984 SCANS=23445 81.033096 53.0 83.012199 153.0 85.027901 115.0 87.007103 111.0 89.022697 174.0 95.012199 76.0 97.027802 400.0 97.033798 27.0 99.007004 24.0 99.043701 29.0 101.022797 866.0 113.022797 531.0 115.038597 66.0 119.033501 99.0 125.022903 208.0 125.031799 16.0 127.038002 20.0 131.0336 44.0 137.0233 17.0 139.038498 28.0 141.018097 15.0 143.0336 465.0 155.034302 18.0 159.028702 22.0 161.044296 999.0 167.033798 41.0 179.054993 188.0 185.044296 23.0 203.055496 153.0 215.055099 31.0 221.065903 369.0 227.055405 19.0 245.066299 43.0 259.263306 15.0 263.077087 68.0 305.086792 17.0 317.087097 39.0 323.098114 37.0 365.107513 87.0 383.11969 132.0 407.118408 37.0 425.132812 21.0 503.856689 16.0 527.162476 56.0 569.171997 24.0 612.085815 17.0 689.214172 16.0 724.174011 16.0 1003.175171 15.0 1307.409912 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344985 PEPMASS=247.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 5.9866 Da; putative annotation: N/A; putative formula: C2H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:3917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344985 SCANS=23446 65.0131 299.0 66.0084 373.0 89.013199 111.0 90.0084 380.0 91.028999 68.0 106.039803 168.0 107.035301 58.0 112.984398 121.0 116.0242 132.0 117.019402 119.0 130.039993 192.0 131.035095 135.0 142.0401 76.0 143.035599 91.0 144.030594 63.0 155.035507 132.0 156.056 87.0 157.050995 238.0 158.045807 111.0 167.035599 124.0 168.030807 108.0 168.042999 78.0 168.056396 84.0 169.051102 163.0 170.046906 83.0 171.067093 91.0 172.0625 66.0 180.055603 129.0 181.0513 384.0 182.046295 382.0 183.041199 295.0 183.067596 132.0 184.062195 156.0 195.041901 151.0 195.054596 70.0 195.067993 415.0 196.063202 265.0 197.058197 81.0 207.040207 204.0 207.067703 96.0 208.062897 319.0 209.055893 94.0 209.073898 217.0 210.065704 155.0 221.058304 93.0 222.054398 457.0 222.078705 999.0 223.073593 444.0 228.990295 61.0 234.067307 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344986 PEPMASS=420.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 241.1757 Da; putative annotation: N/A; putative formula: C8H19N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344986 SCANS=23447 50.232101 136.0 50.460701 148.0 51.450001 148.0 52.1045 154.0 56.769402 150.0 59.013802 717.0 69.783997 137.0 69.952103 153.0 71.013901 642.0 72.017502 254.0 73.029701 169.0 76.650299 158.0 77.029198 152.0 83.013702 169.0 85.029404 251.0 91.4608 999.0 101.0242 330.0 116.092598 168.0 149.678101 185.0 158.504196 195.0 161.045303 308.0 161.436401 185.0 163.455399 189.0 202.4375 190.0 203.042892 188.0 352.366791 208.0 368.608185 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344987 PEPMASS=258.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344987 SCANS=23448 59.0131 78.0 59.6366 47.0 71.7603 44.0 89.0243 64.0 100.040298 178.0 101.0242 409.0 102.056198 204.0 103.867203 54.0 119.034798 842.0 139.911804 52.0 220.082504 223.0 237.331802 48.0 246.085999 56.0 257.938995 999.0 258.056488 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344988 PEPMASS=135.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 4.4385 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S050:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344988 SCANS=23449 115.050102 369.0 125.035896 192.0 129.026093 586.0 130.053101 980.0 131.058502 394.0 133.043198 198.0 135.042801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344989 PEPMASS=745.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 79.9907 Da; putative annotation: N/A; putative formula: C4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344989 SCANS=23450 89.024597 104.0 90.474503 57.0 179.056305 78.0 193.023499 482.0 211.034607 250.0 221.066193 95.0 241.044296 999.0 383.122803 146.0 647.198303 264.0 665.21637 133.0 707.22583 249.0 709.246277 75.0 745.198608 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344990 PEPMASS=271.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 80.0263 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344990 SCANS=23451 75.016098 170.0 75.396896 162.0 80.621002 200.0 84.177299 175.0 87.138397 195.0 91.1446 220.0 93.069504 206.0 97.028 372.0 97.591202 189.0 101.772102 192.0 107.048599 441.0 109.064598 499.0 121.064102 548.0 122.035599 415.0 122.068703 208.0 135.044205 309.0 136.628494 234.0 137.0233 231.0 137.059204 676.0 151.039001 549.0 153.054001 319.0 165.054901 999.0 245.934692 196.0 270.261993 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344991 PEPMASS=216.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 18.0096 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344991 SCANS=23452 82.0299 105.0 84.045898 258.0 112.043999 70.0 126.056198 999.0 128.035004 411.0 154.048996 718.0 172.061707 260.0 198.039993 605.0 198.074707 93.0 216.048294 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344992 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_049:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344992 SCANS=23453 57.033501 698.0 59.012798 999.0 71.012901 321.0 72.991798 769.0 73.028297 398.0 75.007698 275.0 79.956398 221.0 83.049103 269.0 85.028397 469.0 87.008102 378.0 90.821899 250.0 95.049698 268.0 99.043297 290.0 106.885696 225.0 109.064598 511.0 113.023499 306.0 120.267799 223.0 121.064598 284.0 123.044403 434.0 125.059402 479.0 133.063797 253.0 133.098694 274.0 135.079697 547.0 139.078201 218.0 149.0961 440.0 151.073395 251.0 151.111603 342.0 155.244904 260.0 177.091202 841.0 177.125595 362.0 191.103104 296.0 203.069702 240.0 221.078598 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344993 PEPMASS=386.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 128.0406 Da; putative annotation: N/A; putative formula: C5H8N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344993 SCANS=23454 63.275398 61.0 74.181 68.0 80.784401 70.0 90.541397 59.0 96.9636 59.0 113.022499 59.0 126.0597 81.0 128.784897 61.0 129.101898 85.0 144.009506 66.0 157.549698 81.0 162.049301 74.0 162.837296 63.0 165.043701 59.0 174.273193 63.0 179.100494 76.0 186.866196 61.0 190.020096 85.0 212.141296 172.0 213.035004 89.0 213.127106 78.0 214.142899 66.0 214.967804 63.0 215.100906 89.0 216.096207 92.0 217.125107 98.0 218.090393 87.0 227.981201 59.0 230.143707 92.0 240.134598 329.0 241.123093 113.0 242.972107 72.0 243.141006 74.0 245.115707 94.0 256.184692 63.0 257.116486 68.0 258.142914 999.0 259.119385 100.0 261.113403 61.0 264.0513 78.0 288.787506 65.0 293.105194 120.0 298.009186 65.0 310.096588 61.0 311.209015 59.0 320.45401 76.0 340.185211 70.0 358.487213 59.0 368.186798 251.0 386.197296 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344994 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 184.0737 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E36_NEG:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344994 SCANS=23455 54.626701 68.0 59.012501 452.0 70.0812 120.0 70.085297 193.0 70.448097 62.0 71.012604 161.0 79.9562 84.0 80.9636 81.0 89.005699 62.0 89.022903 70.0 96.781799 93.0 99.719002 73.0 114.290703 59.0 139.075302 113.0 151.074997 73.0 157.085495 154.0 183.065598 219.0 190.607895 59.0 205.656006 73.0 216.519608 69.0 272.759308 66.0 333.063904 104.0 333.120087 999.0 333.155304 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344995 PEPMASS=189.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 25.9799 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_12_EMR_04_23_JB_Hilic_neg-EMR_04_23_JB:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344995 SCANS=23456 59.0173 353.0 71.013802 233.0 80.994598 397.0 99.008904 494.0 99.021599 73.0 101.061096 999.0 109.013 58.0 111.007599 116.0 125.002403 41.0 127.041801 622.0 136.936996 194.0 145.048904 244.0 156.9953 184.0 171.0271 337.0 171.040894 96.0 188.971207 76.0 188.9832 253.0 189.0392 304.0 189.078705 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344996 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 288.1366 Da; putative annotation: N/A; putative formula: C17H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344996 SCANS=23457 53.532299 156.0 55.017899 177.0 57.033298 409.0 59.012501 791.0 63.9767 136.0 71.049004 202.0 72.992104 317.0 73.027901 999.0 80.915199 161.0 80.964203 177.0 83.049004 231.0 85.028198 328.0 87.007599 388.0 87.043701 224.0 95.047302 217.0 97.028 244.0 109.063301 209.0 113.058197 223.0 115.0383 238.0 116.9263 302.0 123.042397 184.0 123.080704 237.0 125.059097 204.0 135.079407 189.0 163.110199 166.0 201.127701 180.0 257.192291 203.0 333.208801 221.0 372.691315 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344997 PEPMASS=483.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 168.0793 Da; putative annotation: N/A; putative formula: C10H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-3:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344997 SCANS=23458 50.319 18.0 60.406898 39.0 60.41 58.0 82.691902 18.0 112.9841 66.0 121.064499 22.0 123.081001 23.0 137.060196 23.0 139.194397 19.0 163.075699 37.0 165.090897 30.0 207.101807 190.0 219.063599 23.0 257.084412 25.0 283.133789 73.0 289.090698 23.0 297.1138 51.0 299.128113 73.0 299.159485 22.0 315.160492 808.0 327.12439 48.0 343.15451 32.0 418.776398 19.0 454.983002 20.0 483.23941 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344998 PEPMASS=297.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_026:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344998 SCANS=23459 50.082802 236.0 57.033798 820.0 59.0126 795.0 71.013298 341.0 72.084801 270.0 72.992401 524.0 73.028297 426.0 82.265602 291.0 83.049797 410.0 85.028999 479.0 87.007797 380.0 95.049698 405.0 97.028198 527.0 97.616898 255.0 99.008003 373.0 109.0644 517.0 113.023499 372.0 121.064903 462.0 123.044701 390.0 135.079697 499.0 147.080902 908.0 149.095505 441.0 151.074997 476.0 163.112595 360.0 165.091507 947.0 165.122803 308.0 191.070099 413.0 191.106598 593.0 209.079407 291.0 209.118393 999.0 253.107193 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017344999 PEPMASS=675.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 514.4966 Da; putative annotation: N/A; putative formula: C33H62N4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017344999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017344999 SCANS=23460 53.1222 68.0 55.018101 73.0 59.012699 373.0 67.464302 58.0 67.967697 72.0 68.994797 129.0 71.012802 222.0 73.028503 603.0 77.7286 61.0 83.013 91.0 85.028503 255.0 99.007301 75.0 101.023399 999.0 111.007797 66.0 112.984596 190.0 113.023003 157.0 146.5905 64.0 146.986496 84.0 161.0448 348.0 217.446396 520.0 302.194214 67.0 303.281586 117.0 324.25531 89.0 420.984894 69.0 629.536011 771.0 630.536072 452.0 631.539185 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345000 PEPMASS=706.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 543.4148 Da; putative annotation: N/A; putative formula: C31H53N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345000 SCANS=23461 59.012402 429.0 70.153702 33.0 71.012299 341.0 72.043999 45.0 73.027901 101.0 78.957199 37.0 83.048599 60.0 85.027496 39.0 89.023003 357.0 97.028 38.0 99.043602 35.0 101.023102 275.0 101.059502 191.0 106.407303 32.0 108.080704 62.0 109.0644 213.0 109.293503 33.0 111.043602 37.0 113.022797 144.0 115.038696 705.0 119.0336 152.0 125.0961 49.0 125.570297 32.0 129.054199 49.0 140.0103 39.0 144.101898 98.0 145.0495 540.0 153.054306 34.0 171.065704 96.0 173.081497 46.0 187.097107 41.0 188.091904 275.0 271.22879 76.0 309.316315 543.0 337.312012 99.0 354.338806 75.0 355.321411 171.0 380.353912 65.0 396.348389 38.0 410.364197 483.0 454.385193 36.0 482.422089 44.0 508.399994 45.0 526.334412 37.0 526.411926 704.0 544.417725 48.0 593.553772 38.0 688.466187 121.0 706.358826 68.0 706.475708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345001 PEPMASS=433.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 162.0503 Da; putative annotation: N/A; putative formula: C10H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345001 SCANS=23462 59.019299 12.0 119.049698 27.0 151.002502 139.0 165.014603 105.0 183.101196 11.0 271.060303 999.0 271.090607 41.0 313.063599 215.0 371.183411 16.0 389.194702 128.0 433.128815 194.0 433.148499 51.0 433.172485 76.0 433.198395 17.0 433.223907 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345002 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 140.0835 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G5:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345002 SCANS=23463 54.967499 121.0 59.013199 999.0 71.013199 196.0 73.0289 223.0 83.013397 271.0 85.029404 187.0 87.044701 255.0 88.306099 120.0 91.588097 115.0 97.065804 154.0 99.044998 138.0 101.024498 158.0 101.060997 131.0 110.571999 145.0 115.0401 642.0 123.557098 146.0 137.097504 149.0 149.097198 228.0 155.107407 160.0 159.641998 143.0 165.2798 130.0 167.108093 351.0 171.1026 778.0 176.257202 149.0 187.016296 175.0 193.123596 287.0 211.097504 373.0 224.530197 148.0 237.113998 628.0 253.108093 187.0 255.123901 238.0 273.135101 743.0 273.171112 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345003 PEPMASS=503.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 162.0559 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:5829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345003 SCANS=23464 57.0317 253.0 59.011002 108.0 61.986198 108.0 71.015297 132.0 72.042198 108.0 73.028503 253.0 75.002899 108.0 83.010002 132.0 85.028603 108.0 87.007103 132.0 88.747498 108.0 89.021698 638.0 96.967102 253.0 98.023102 108.0 100.037003 108.0 101.027603 506.0 107.027199 108.0 113.021896 385.0 115.034302 132.0 116.665001 108.0 117.005203 108.0 117.922203 108.0 119.035797 253.0 142.045593 108.0 143.033798 132.0 145.018997 132.0 151.066803 108.0 158.938004 132.0 161.049805 867.0 163.001495 108.0 176.897003 108.0 178.511902 132.0 179.054901 999.0 194.944794 108.0 203.0569 132.0 221.076996 132.0 241.026794 253.0 242.992294 108.0 259.026001 132.0 262.905914 132.0 263.08371 132.0 300.052399 132.0 323.091492 132.0 357.105408 132.0 361.036102 132.0 383.110901 132.0 421.068298 132.0 424.9617 108.0 503.123413 253.0 503.246399 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345004 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 100.0162 Da; putative annotation: Succinic acid; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345004 SCANS=23465 71.012299 26.0 72.7155 13.0 72.991501 24.0 73.028 77.0 75.007301 29.0 79.6465 11.0 81.495598 10.0 83.012398 11.0 85.028198 30.0 86.7416 10.0 87.007301 124.0 88.615501 12.0 88.986801 20.0 99.007401 999.0 101.023102 156.0 107.0233 14.0 111.007401 47.0 116.07 12.0 117.017998 24.0 118.733803 12.0 126.161499 13.0 127.086197 16.0 131.033798 221.0 132.915497 13.0 159.434494 12.0 161.044403 40.0 163.060196 281.0 173.682693 12.0 196.388397 14.0 212.023102 14.0 263.078308 74.0 263.139709 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345005 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096833_n:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345005 SCANS=23466 57.0056 36.0 59.012299 38.0 71.012299 112.0 73.028099 51.0 81.746399 44.0 86.224403 42.0 89.0177 77.0 89.023003 864.0 90.778999 46.0 96.782097 39.0 97.552399 38.0 101.023003 102.0 113.0233 99.0 116.363899 41.0 123.043999 62.0 133.049103 77.0 137.059601 999.0 137.069397 81.0 140.154297 39.0 141.448593 45.0 142.364807 40.0 160.246994 40.0 161.044296 326.0 167.033798 568.0 191.034393 134.0 196.466904 42.0 205.655304 46.0 209.044296 44.0 253.070007 44.0 299.115204 106.0 374.900696 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345006 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 242.0585 Da; putative annotation: N/A; putative formula: C6H16N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097015_n:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345006 SCANS=23467 50.778801 142.0 51.174999 136.0 57.664299 135.0 59.012402 880.0 66.677498 156.0 68.700104 154.0 71.012398 448.0 73.518898 163.0 85.028099 164.0 89.022903 999.0 101.023003 313.0 113.023499 280.0 119.034302 248.0 165.019394 224.0 179.035706 170.0 180.042297 564.0 195.065796 879.0 224.122299 165.0 225.077103 431.0 241.050903 238.0 256.0755 497.0 271.097809 978.0 331.120605 243.0 354.768585 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345007 PEPMASS=277.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 112.0138 Da; putative annotation: N/A; putative formula: CN6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345007 SCANS=23468 59.012901 17.0 75.007698 49.0 78.958 132.0 89.023399 162.0 96.968597 573.0 102.955803 77.0 118.929901 14.0 120.953598 31.0 129.003204 32.0 129.018097 34.0 135.029297 16.0 146.969696 309.0 146.981201 13.0 147.029205 27.0 148.948898 83.0 148.966507 15.0 148.978302 33.0 149.044693 141.0 156.998596 115.0 157.011703 14.0 164.944199 78.0 165.039703 999.0 171.014206 18.0 184.993301 43.0 186.992706 16.0 187.009201 441.0 192.883698 20.0 192.975296 108.0 199.009506 71.0 201.024796 189.0 205.001602 14.0 208.950394 44.0 208.969101 29.0 208.983307 54.0 212.941605 250.0 229.020493 19.0 230.912903 29.0 230.952606 602.0 231.037003 17.0 232.997604 21.0 235.013397 28.0 241.0923 29.0 248.949905 39.0 258.858887 37.0 258.947205 52.0 259.031799 47.0 266.958588 22.0 276.865814 128.0 276.939392 18.0 277.044586 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345008 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 402.1323 Da; putative annotation: N/A; putative formula: C22H26O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345008 SCANS=23469 51.389099 191.0 57.033501 384.0 59.013 643.0 69.033897 213.0 71.013 300.0 72.992302 841.0 73.028603 918.0 75.007797 661.0 80.915802 306.0 83.012802 265.0 85.028503 421.0 87.0075 461.0 97.028801 662.0 99.007797 585.0 99.044098 261.0 101.023697 508.0 107.0495 258.0 109.028999 230.0 111.008202 255.0 111.043999 368.0 112.984299 450.0 113.0233 408.0 115.919701 228.0 116.928001 413.0 123.0448 434.0 125.024002 238.0 127.040001 280.0 137.060898 438.0 139.039795 279.0 139.075806 240.0 145.049698 234.0 149.059998 273.0 151.039307 348.0 159.352203 246.0 161.061005 241.0 161.097 241.0 163.075897 221.0 185.096695 269.0 206.492401 209.0 219.248398 999.0 219.275803 732.0 299.362091 237.0 448.350586 209.0 521.234375 246.0 565.215576 707.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345009 PEPMASS=437.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 244.0656 Da; putative annotation: N/A; putative formula: C4H12N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_94NEG:scan:4060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345009 SCANS=23470 60.334202 47.0 63.194199 71.0 67.765701 45.0 69.892303 59.0 70.711998 61.0 72.993401 165.0 76.027199 54.0 76.983101 58.0 85.699501 57.0 91.342903 52.0 101.025101 65.0 113.025299 122.0 148.774094 81.0 148.7836 109.0 148.801605 107.0 148.810196 85.0 148.819794 53.0 164.928299 129.0 173.474792 83.0 176.039993 105.0 217.0802 293.0 220.255402 65.0 228.305695 60.0 238.778503 60.0 261.070587 999.0 303.081512 464.0 345.093201 67.0 351.8237 52.0 353.423187 51.0 437.104187 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345010 PEPMASS=415.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F11_682:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345010 SCANS=23471 59.013 204.0 60.170502 35.0 71.0131 81.0 75.008102 999.0 87.0084 47.0 89.024002 140.0 101.0242 58.0 129.018906 94.0 141.019501 84.0 179.056503 66.0 251.848206 46.0 339.092102 200.0 357.103302 77.0 415.109192 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345011 PEPMASS=603.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indoxylSulfate (delta mass: 391.9889 Da; putative annotation: N/A; putative formula: C22H4N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_10:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345011 SCANS=23472 211.921204 29.0 211.992996 168.0 211.9953 145.0 211.9953 999.0 211.997604 191.0 211.997604 351.0 212.092499 154.0 212.3517 200.0 212.6436 57.0 213.246506 60.0 214.001297 74.0 244.625504 29.0 392.672699 34.0 603.993591 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345012 PEPMASS=687.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 344.1497 Da; putative annotation: N/A; putative formula: C18H16N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3303:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345012 SCANS=23473 300.114502 120.0 310.117401 301.0 315.159393 105.0 325.143311 637.0 328.132904 60.0 343.161011 999.0 355.115295 181.0 505.167999 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345013 PEPMASS=185.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 51.9948 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345013 SCANS=23474 55.018101 177.0 68.997498 400.0 69.033798 255.0 70.404602 162.0 71.012901 178.0 73.028801 172.0 83.013298 563.0 85.029297 211.0 91.0886 162.0 95.013298 249.0 97.029503 247.0 100.9673 177.0 111.008698 999.0 113.024399 709.0 123.008301 281.0 125.024498 309.0 142.208206 172.0 154.208893 173.0 155.038101 178.0 157.883698 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345014 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G11:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345014 SCANS=23475 56.3647 83.0 57.033901 178.0 59.010601 110.0 59.013199 931.0 71.013199 341.0 71.049599 132.0 73.0289 418.0 81.034401 99.0 81.599197 96.0 83.013199 147.0 83.049698 229.0 85.029099 665.0 87.008301 123.0 87.0448 529.0 88.112503 98.0 97.065598 229.0 99.008102 98.0 99.045097 398.0 101.060898 185.0 113.060898 191.0 113.722198 98.0 115.040398 129.0 120.9814 103.0 123.081802 122.0 125.0606 461.0 137.061005 150.0 137.097107 153.0 141.0923 315.0 145.087006 176.0 153.091599 523.0 153.129105 118.0 157.087296 367.0 159.102905 178.0 171.102905 141.0 189.113403 922.0 199.098404 444.0 211.099197 133.0 215.130402 130.0 217.106598 112.0 241.108307 172.0 241.145599 299.0 259.118805 999.0 259.15509 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345015 PEPMASS=486.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 307.1272 Da; putative annotation: N/A; putative formula: C15H22N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345015 SCANS=23476 54.7677 146.0 59.013302 178.0 63.4687 165.0 67.372704 146.0 71.013702 219.0 85.940201 154.0 89.0243 467.0 97.029503 466.0 101.024399 599.0 103.824997 188.0 112.480103 208.0 113.0242 190.0 143.035004 669.0 144.932205 190.0 179.056503 551.0 189.039001 296.0 221.066803 999.0 288.147797 195.0 303.381195 174.0 308.102203 179.0 473.349487 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345016 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 258.1263 Da; putative annotation: N/A; putative formula: C9H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345016 SCANS=23477 57.033501 257.0 59.012798 485.0 71.012703 313.0 72.992104 625.0 73.028503 621.0 75.007698 587.0 81.033501 192.0 83.012802 196.0 83.049103 278.0 85.028397 454.0 87.007698 492.0 87.0439 193.0 95.049301 180.0 97.028503 300.0 99.008003 197.0 99.044098 334.0 101.023102 193.0 107.049004 189.0 109.028801 222.0 109.065201 179.0 111.044098 455.0 113.023598 283.0 113.059799 261.0 115.038902 189.0 116.928101 156.0 121.065498 187.0 123.044197 285.0 125.023903 250.0 125.060204 243.0 127.0392 219.0 137.059692 237.0 147.044998 202.0 147.080002 148.0 149.059998 219.0 163.039001 150.0 163.075699 315.0 165.053894 168.0 177.054596 174.0 177.091202 220.0 179.070999 184.0 189.091202 160.0 217.088699 156.0 218.899597 999.0 241.123199 153.0 243.103607 164.0 245.1194 149.0 257.118286 210.0 303.162903 245.0 465.139709 156.0 483.184204 949.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345017 PEPMASS=656.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 315.1013 Da; putative annotation: N/A; putative formula: C12H13N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345017 SCANS=23478 59.015598 103.0 89.0233 46.0 100.040901 98.0 101.023804 61.0 113.027298 104.0 119.036797 253.0 125.023598 68.0 161.046906 557.0 179.057297 245.0 221.065994 217.0 263.075714 119.0 323.097412 285.0 324.101105 132.0 383.1185 191.0 434.636597 102.0 515.178406 277.0 515.6698 166.0 545.17572 512.0 575.179077 175.0 587.190674 236.0 638.272888 185.0 656.125671 156.0 656.182129 375.0 656.21759 219.0 656.248291 999.0 656.288513 468.0 656.342529 531.0 656.374512 62.0 656.403198 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345018 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 134.0229 Da; putative annotation: N/A; putative formula: C5H2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_F:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345018 SCANS=23479 55.017399 25.0 57.033199 27.0 59.012402 999.0 76.968399 26.0 87.0438 39.0 94.979301 123.0 109.039597 14.0 111.080399 21.0 119.0158 184.0 131.987396 14.0 132.995193 23.0 151.025208 446.0 152.029602 297.0 153.029694 76.0 154.946304 91.0 157.031601 58.0 165.021698 39.0 172.957306 20.0 175.042496 91.0 178.983002 341.0 179.983505 18.0 189.058502 45.0 192.962402 14.0 193.052704 22.0 196.993698 183.0 207.069 420.0 208.070694 20.0 225.0793 19.0 235.009796 103.0 253.020706 111.0 267.036591 752.0 268.037598 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345019 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ371657 2-Naphthoxyacetic acid|beta-Naphthoxyacetic acid|(2-Naphthyloxy)acetic acid (delta mass: 67.99 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_507:scan:7862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345019 SCANS=23480 63.023499 14.0 64.018799 14.0 65.002701 65.0 65.039299 13.0 65.9981 114.0 74.003197 18.0 82.029701 34.0 89.003197 20.0 89.039597 39.0 91.018799 167.0 93.0345 40.0 100.019302 28.0 101.039597 22.0 113.039703 27.0 117.034698 97.0 120.025398 11.0 125.039299 12.0 127.055397 12.0 137.039703 135.0 139.055405 124.0 141.035004 43.0 143.0504 11.0 154.042694 167.0 155.050797 48.0 161.024506 14.0 165.035004 58.0 167.050507 434.0 169.029694 34.0 171.044693 10.0 182.037506 255.0 183.045303 245.0 193.029602 39.0 195.045303 315.0 197.024506 10.0 209.024796 16.0 210.032196 80.0 211.040298 999.0 223.040298 35.0 224.048904 23.0 239.035095 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345020 PEPMASS=293.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 160.0889 Da; putative annotation: N/A; putative formula: C11H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345020 SCANS=23481 57.033199 25.0 59.012501 86.0 68.073196 24.0 70.773804 44.0 70.777397 58.0 71.048798 90.0 81.033302 25.0 87.306297 24.0 95.049004 35.0 96.780403 26.0 96.9589 91.0 97.028198 27.0 99.043999 48.0 102.799004 27.0 115.038597 486.0 119.048798 36.0 120.297096 23.0 121.064301 49.0 123.043999 28.0 133.064606 27.0 135.044098 78.0 136.051407 25.0 147.044098 69.0 162.067093 272.0 163.038803 195.0 163.0755 97.0 173.059204 49.0 175.038803 89.0 175.076004 44.0 176.083496 80.0 177.090897 418.0 185.097198 59.0 203.106903 100.0 205.0867 99.0 213.127701 37.0 216.114899 171.0 229.086304 61.0 231.102295 548.0 231.137894 360.0 233.081406 194.0 247.097794 38.0 249.010101 42.0 249.113007 566.0 264.759613 25.0 275.093506 195.0 282.593597 27.0 293.068512 25.0 293.103485 999.0 293.138885 140.0 293.176788 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345021 PEPMASS=615.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 454.0722 Da; putative annotation: N/A; putative formula: C23H18O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345021 SCANS=23482 52.058102 95.0 57.752899 96.0 59.013199 640.0 71.013298 549.0 77.847504 95.0 78.958702 274.0 79.580498 89.0 80.9319 90.0 83.302101 97.0 85.029297 311.0 87.008499 255.0 89.0242 815.0 91.9123 114.0 95.013702 202.0 96.9599 391.0 96.969398 268.0 99.008797 141.0 101.024399 537.0 104.425201 119.0 109.431099 110.0 110.985397 803.0 113.024597 999.0 119.035103 406.0 131.0354 131.0 132.660507 112.0 134.472794 105.0 137.340302 116.0 143.035004 248.0 161.045807 172.0 179.055695 156.0 201.088196 202.0 244.107895 121.0 259.02179 151.0 273.038086 306.0 273.109497 335.0 293.087799 404.0 294.092499 175.0 331.475586 112.0 517.14032 524.0 518.14447 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345022 PEPMASS=508.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 359.194 Da; putative annotation: N/A; putative formula: C17H29NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345022 SCANS=23483 58.403599 222.0 59.0131 264.0 71.013199 606.0 76.463203 279.0 89.024002 999.0 96.805 239.0 101.0243 597.0 113.024803 352.0 149.045593 500.0 206.576294 274.0 240.078293 238.0 291.740204 367.0 446.753296 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345023 PEPMASS=535.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 446.1946 Da; putative annotation: N/A; putative formula: C25H26N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ145_neg_1:scan:2578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345023 SCANS=23484 57.033699 436.0 59.012901 610.0 68.952797 126.0 69.033897 123.0 71.0131 218.0 71.049599 153.0 72.992104 401.0 73.028603 359.0 75.007797 156.0 80.964104 216.0 83.049103 201.0 85.028702 299.0 87.007896 373.0 87.044296 243.0 95.0494 154.0 96.959099 605.0 97.028801 138.0 97.065102 245.0 99.0439 153.0 106.597702 167.0 111.0438 297.0 116.927597 410.0 116.936401 161.0 121.064697 151.0 124.959702 121.0 125.060303 218.0 126.904602 150.0 127.074997 140.0 135.081604 187.0 144.944397 125.0 153.055298 120.0 163.0746 137.0 173.059998 154.0 187.076599 134.0 189.126907 154.0 191.071503 133.0 191.107407 171.0 207.102493 151.0 218.954102 961.0 222.178802 133.0 297.189087 155.0 303.154388 174.0 341.213013 143.0 358.700409 157.0 434.793701 148.0 436.976105 129.0 473.208801 131.0 491.223907 302.0 517.202271 215.0 535.193298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345024 PEPMASS=253.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid (delta mass: 60.0549 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep3:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345024 SCANS=23485 75.007401 154.0 75.205399 80.0 83.012802 115.0 85.028 188.0 87.007401 897.0 88.010696 123.0 89.011703 384.0 89.023003 392.0 95.379501 113.0 99.007599 140.0 101.0233 518.0 103.002296 670.0 109.953003 94.0 111.044098 103.0 113.0233 267.0 129.018005 98.0 150.029999 114.0 151.494293 82.0 161.007904 87.0 161.0439 162.0 163.035797 134.0 165.065903 90.0 166.257095 81.0 191.081406 85.0 193.034607 999.0 195.049698 135.0 206.838593 92.0 207.025803 240.0 249.082108 105.0 253.052902 138.0 253.091293 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345025 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 51.9948 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:5_b1t1_Pbt:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345025 SCANS=23486 79.458504 99.0 82.861702 93.0 83.107803 112.0 93.033501 220.0 98.023804 975.0 107.049301 278.0 123.177101 102.0 126.659798 101.0 134.060196 999.0 143.524399 100.0 160.075806 167.0 176.071106 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345026 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345026 SCANS=23487 57.033401 331.0 59.012699 853.0 60.590698 96.0 71.012703 236.0 72.991997 242.0 73.028603 646.0 75.0075 304.0 78.917801 509.0 78.958 218.0 84.657303 100.0 85.028297 234.0 87.007698 925.0 87.0438 242.0 89.0233 168.0 91.139397 92.0 97.064598 270.0 99.0438 264.0 101.023399 132.0 109.065002 167.0 113.059799 296.0 115.0383 175.0 123.081398 111.0 125.059998 152.0 127.039001 122.0 127.075699 155.0 129.054596 180.0 143.070007 443.0 159.065308 131.0 169.122101 178.0 171.102097 589.0 187.0961 150.0 213.112793 361.0 215.0923 999.0 216.891602 99.0 224.647003 214.0 257.101898 292.0 257.135986 99.0 274.993591 110.0 275.078705 165.0 275.11261 774.0 275.1492 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345027 PEPMASS=258.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 56.0109 Da; putative annotation: N/A; putative formula: N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345027 SCANS=23488 57.116798 10.0 59.946201 10.0 62.257099 10.0 130.087296 51.0 152.1082 22.0 152.604797 13.0 152.729401 11.0 168.103104 13.0 196.097702 42.0 202.068604 10.0 202.078796 999.0 203.082199 135.0 212.093307 94.0 219.847107 15.0 221.842499 40.0 240.088196 84.0 258.098511 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345028 PEPMASS=850.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 591.5351 Da; putative annotation: N/A; putative formula: C37H65N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345028 SCANS=23489 59.012901 16.0 64.080803 13.0 78.958504 999.0 92.077003 25.0 96.969299 153.0 115.275398 14.0 117.201103 11.0 150.686295 16.0 152.996094 288.0 168.043396 63.0 223.001907 87.0 224.070694 22.0 241.0121 563.0 241.035507 26.0 242.015396 31.0 255.233002 262.0 256.235992 48.0 259.022797 20.0 267.233307 219.0 268.236694 49.0 269.249115 434.0 270.252289 85.0 281.24881 488.0 282.252502 85.0 283.244293 40.0 283.26651 341.0 284.268402 57.0 295.261902 17.0 297.038208 55.0 297.280914 72.0 301.217407 149.0 327.233795 160.0 328.234985 22.0 329.250305 26.0 405.243195 85.0 405.343201 15.0 419.256714 49.0 480.311188 19.0 541.729675 18.0 567.298828 65.0 581.305481 27.0 656.107117 16.0 761.9505 13.0 790.531494 29.0 792.562073 21.0 849.551514 430.0 850.556885 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345029 PEPMASS=256.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of furoylglycine (delta mass: 87.9802 Da; putative annotation: N/A; putative formula: C3H4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345029 SCANS=23490 64.019302 11.0 64.164803 13.0 66.034897 27.0 92.014397 37.0 109.017197 11.0 110.024597 28.0 124.040398 999.0 136.003998 77.0 168.030304 479.0 179.993805 38.0 212.019897 52.0 212.092896 13.0 219.845596 22.0 256.010193 45.0 256.05481 11.0 256.084412 46.0 256.119507 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345030 PEPMASS=463.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 247.1228 Da; putative annotation: N/A; putative formula: C15H13N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01003_149-3:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345030 SCANS=23491 60.848301 48.0 93.487801 20.0 101.941597 18.0 104.731598 18.0 110.067596 17.0 131.048798 32.0 132.215897 16.0 144.080704 232.0 157.0522 59.0 170.060303 70.0 172.075897 951.0 183.637497 19.0 200.107605 150.0 216.066193 999.0 286.112915 19.0 314.686096 19.0 318.983307 21.0 330.101501 25.0 336.218811 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345031 PEPMASS=687.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ethyl_indole_3_carboxylic_acid (delta mass: 499.1219 Da; putative annotation: N/A; putative formula: C25H26NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_504:scan:7357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345031 SCANS=23492 80.9804 45.0 89.0243 34.0 90.034897 52.0 91.908401 15.0 104.9804 30.0 108.975304 42.0 114.035103 20.0 116.050697 999.0 118.0298 52.0 131.037994 37.0 132.975403 48.0 144.046402 11.0 158.061096 20.0 159.032898 12.0 159.986694 18.0 160.040604 444.0 188.071899 232.0 257.092896 12.0 328.164093 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345032 PEPMASS=737.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 576.3147 Da; putative annotation: N/A; putative formula: C28H48O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A3_Peach_Peach1_170406043909:scan:2709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345032 SCANS=23493 52.366798 19.0 53.1134 19.0 57.033501 23.0 57.9753 39.0 59.010201 38.0 59.013199 999.0 61.987499 49.0 65.8582 22.0 68.995003 53.0 69.034103 32.0 71.013199 385.0 73.029198 599.0 83.013298 206.0 92.995903 27.0 94.995102 53.0 97.029503 26.0 99.008499 43.0 101.024399 607.0 111.081802 48.0 112.986 109.0 113.024597 243.0 125.024399 130.0 125.097298 164.0 131.035294 31.0 131.759598 30.0 143.035004 212.0 144.992599 36.0 155.0345 58.0 159.104401 37.0 168.302307 25.0 187.098297 116.0 203.057297 189.0 209.078903 31.0 261.136505 32.0 307.191895 26.0 329.342499 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345033 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 90.0475 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_1:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345033 SCANS=23494 50.160099 159.0 57.033501 352.0 59.012798 730.0 69.033798 226.0 71.013 364.0 72.970901 171.0 73.028503 494.0 74.481499 155.0 79.668297 186.0 80.646599 178.0 83.049202 235.0 85.028603 852.0 87.007599 414.0 87.044098 266.0 97.028198 350.0 99.0439 565.0 100.145401 187.0 101.023499 230.0 107.049004 212.0 109.028503 274.0 109.064796 166.0 111.044701 429.0 113.023697 196.0 113.059303 216.0 121.064796 235.0 123.0439 390.0 125.059799 395.0 127.038803 424.0 137.059692 277.0 139.075607 303.0 141.054794 290.0 151.074402 301.0 153.055695 186.0 165.054199 257.0 165.090607 381.0 167.069702 232.0 181.0867 272.0 183.037399 470.0 191.107193 343.0 222.663498 254.0 222.683701 227.0 227.090393 264.0 227.119293 507.0 271.081085 809.0 271.115295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345034 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D85_NEG:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345034 SCANS=23495 51.503201 95.0 55.448799 104.0 66.288597 103.0 71.013397 648.0 73.0289 269.0 80.933899 106.0 81.033897 120.0 83.1203 110.0 85.029099 943.0 87.008202 204.0 87.033401 145.0 87.538498 110.0 87.541496 108.0 90.548798 117.0 97.028801 164.0 98.3461 106.0 99.007896 144.0 101.023697 421.0 101.369102 99.0 103.002899 332.0 103.592201 109.0 109.028801 379.0 113.023903 146.0 119.0494 323.0 125.023499 304.0 135.163605 102.0 143.033997 341.0 145.049805 282.0 146.4711 103.0 156.895996 111.0 159.805496 107.0 163.060699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345035 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 286.142 Da; putative annotation: N/A; putative formula: C14H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096961_n:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345035 SCANS=23496 50.791801 164.0 51.973 133.0 58.2756 151.0 59.012299 661.0 71.012199 626.0 83.0485 187.0 85.028 600.0 86.250099 145.0 89.022797 764.0 101.022903 479.0 110.762199 170.0 113.023102 519.0 113.785797 153.0 119.033699 287.0 119.133102 169.0 126.822197 146.0 127.039299 186.0 135.405701 163.0 160.208603 179.0 241.144196 281.0 303.147614 248.0 317.067108 381.0 403.199799 271.0 449.20639 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345036 PEPMASS=1431.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1268.4917 Da; putative annotation: N/A; putative formula: C73H76N2O16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345036 SCANS=23497 85.0299 222.0 89.025803 106.0 95.830803 69.0 97.0298 61.0 101.022903 240.0 113.023399 999.0 114.0261 62.0 119.035202 200.0 121.028999 59.0 125.023598 156.0 127.037697 161.0 131.034302 150.0 137.025604 69.0 143.031799 163.0 145.050095 111.0 149.046402 103.0 151.037201 70.0 161.043304 184.0 163.060303 391.0 197.0448 59.0 205.068695 241.0 229.077805 100.0 231.085907 91.0 247.085602 170.0 273.095215 84.0 289.090515 79.0 315.116486 58.0 547.255188 68.0 837.362488 97.0 993.457214 62.0 1053.439575 87.0 1071.448975 68.0 1095.446655 64.0 1109.456665 72.0 1113.447144 58.0 1121.459106 62.0 1140.461426 74.0 1164.481812 60.0 1181.481812 138.0 1182.452759 67.0 1223.51355 97.0 1241.498169 142.0 1242.513916 93.0 1265.513184 139.0 1301.501709 84.0 1325.532227 161.0 1326.531006 125.0 1343.533325 204.0 1385.545288 255.0 1386.54834 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345037 PEPMASS=595.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 416.18 Da; putative annotation: N/A; putative formula: C21H29N4OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345037 SCANS=23498 57.182598 87.0 59.012699 111.0 71.012901 185.0 78.800102 94.0 83.801804 86.0 89.0233 116.0 100.031502 88.0 100.417 80.0 101.023598 112.0 108.158302 85.0 119.206596 96.0 128.0345 348.0 143.035294 104.0 148.116806 92.0 161.045105 205.0 204.375595 102.0 221.066696 96.0 225.087708 999.0 231.693695 89.0 576.247192 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345038 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 157.0745 Da; putative annotation: N/A; putative formula: C7H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345038 SCANS=23499 56.480999 18.0 59.012798 67.0 61.987202 47.0 71.012901 46.0 72.007896 20.0 74.023697 150.0 87.0075 26.0 89.023399 37.0 94.028702 33.0 100.075699 23.0 101.023201 35.0 110.0243 19.0 112.0755 52.0 113.023102 28.0 114.054703 75.0 116.070602 165.0 117.073799 65.0 127.050499 24.0 128.034302 58.0 128.070694 26.0 129.102402 20.0 137.070801 44.0 147.044296 383.0 147.122604 20.0 148.076401 17.0 155.081802 436.0 155.095398 34.0 160.076202 31.0 164.070908 999.0 167.081802 26.0 168.089493 32.0 171.040497 38.0 181.098694 25.0 188.625 17.0 199.108307 56.0 206.0457 68.0 216.138199 33.0 225.087494 22.0 247.475601 21.0 257.1297 26.0 259.109985 43.0 259.145203 119.0 277.08551 37.0 277.119202 275.0 277.154114 32.0 303.099487 36.0 303.134399 293.0 306.215698 31.0 321.109314 316.0 321.149109 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345039 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 134.022 Da; putative annotation: N/A; putative formula: C5H10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345039 SCANS=23500 58.197399 27.0 59.012901 95.0 61.9874 50.0 63.456299 32.0 71.012901 94.0 85.028503 56.0 88.039497 994.0 88.045502 55.0 89.023499 544.0 89.036598 43.0 89.042603 277.0 101.0233 87.0 113.0233 49.0 115.0028 636.0 131.034698 39.0 141.019699 37.0 155.081604 75.0 156.085205 48.0 163.060501 999.0 163.084793 37.0 181.097794 808.0 185.093201 43.0 186.095306 73.0 237.042496 30.0 251.113007 106.0 253.118195 257.0 297.127686 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345040 PEPMASS=413.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 210.0522 Da; putative annotation: N/A; putative formula: C4H11N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-1-Neg_01_5813:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345040 SCANS=23501 98.026901 260.0 101.026299 274.0 111.086304 100.0 113.024696 233.0 116.808296 141.0 119.0504 999.0 129.326096 91.0 145.029694 488.0 161.025497 297.0 163.039902 233.0 164.8508 105.0 188.717896 119.0 191.169006 109.0 193.035995 301.0 209.048599 274.0 237.178894 87.0 237.623199 114.0 249.063095 310.0 249.762604 119.0 254.315094 87.0 259.208405 109.0 267.075012 470.0 267.912598 137.0 288.451294 109.0 311.826508 119.0 321.200714 114.0 322.917908 91.0 324.246399 100.0 333.106812 297.0 356.079895 109.0 364.968811 119.0 392.584106 119.0 413.048004 146.0 413.108612 169.0 413.156891 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345041 PEPMASS=470.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]- (delta mass: 115.0398 Da; putative annotation: N/A; putative formula: C2H6N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC10:scan:28955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345041 SCANS=23502 106.022202 200.0 123.155998 200.0 274.126587 200.0 355.164795 999.0 355.167786 599.0 439.128387 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345042 PEPMASS=197.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 45.0214 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345042 SCANS=23503 50.047798 108.0 53.2155 129.0 63.608101 116.0 68.790298 149.0 80.965202 846.0 93.202103 138.0 115.693199 148.0 138.056503 787.0 152.071396 823.0 179.082306 865.0 193.429001 160.0 195.077499 426.0 196.973801 186.0 197.0121 340.0 197.092499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345043 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 134.0737 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_066:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345043 SCANS=23504 57.034199 672.0 59.0135 999.0 71.013603 311.0 71.050003 269.0 72.992798 623.0 73.029297 669.0 75.008698 197.0 80.964897 296.0 83.050102 316.0 85.029404 382.0 87.008499 590.0 87.0448 313.0 95.049698 269.0 96.959801 362.0 97.028999 256.0 97.065903 321.0 99.0448 403.0 109.065201 303.0 111.044701 351.0 111.080803 204.0 113.024399 272.0 113.0606 230.0 115.039497 212.0 121.065201 266.0 123.045898 180.0 123.0811 282.0 125.060997 368.0 125.096001 174.0 127.039597 233.0 127.0756 184.0 135.081802 234.0 137.060593 231.0 137.096802 192.0 139.077103 270.0 141.055405 195.0 149.097305 221.0 151.077805 240.0 151.111694 180.0 153.092407 292.0 161.098495 187.0 163.078796 170.0 163.114105 276.0 165.092499 219.0 177.093704 177.0 177.129105 266.0 179.107803 231.0 189.127899 187.0 203.143707 190.0 221.155304 316.0 265.139801 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345044 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyridoxine - 40.0 eV (delta mass: 21.9834 Da; putative annotation: N/A; putative formula: C2H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345044 SCANS=23505 107.036697 27.0 107.037201 45.0 107.037804 54.0 107.0383 39.0 107.038803 21.0 108.045197 27.0 108.0457 27.0 110.060303 21.0 110.060898 32.0 110.061401 31.0 120.0448 22.0 120.045403 31.0 120.045998 25.0 121.052101 47.0 121.052696 82.0 121.053299 104.0 121.054001 79.0 121.054604 45.0 122.0242 27.0 122.024803 31.0 122.025497 22.0 122.058701 26.0 122.059402 96.0 122.059998 243.0 122.060699 402.0 122.061302 473.0 122.061897 338.0 122.062599 184.0 122.063202 54.0 136.039795 26.0 136.040497 30.0 150.052094 29.0 150.052994 86.0 150.053802 292.0 150.054703 618.0 150.055603 969.0 150.056503 999.0 150.057297 656.0 150.058197 326.0 150.059097 91.0 150.059906 26.0 153.042099 28.0 153.042999 37.0 153.0439 29.0 164.032898 39.0 164.033905 82.0 164.034897 128.0 164.035904 128.0 164.036896 82.0 164.037903 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345045 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 73.1501 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_24HRS_D_LIPID_042_NEG_24April17_Polaroid_HSST-T3-A923:scan:10951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345045 SCANS=23506 196.1875 700.0 210.119598 566.0 224.278702 299.0 229.080093 817.0 239.248993 470.0 265.259094 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345046 PEPMASS=473.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 132.0452 Da; putative annotation: N/A; putative formula: C4H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:12954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345046 SCANS=23507 45.7831 265.0 57.015202 334.0 59.014 778.0 71.014099 462.0 89.024803 612.0 113.025299 454.0 149.045197 450.0 191.057205 262.0 195.775299 261.0 434.908508 331.0 473.153015 999.0 473.313293 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345047 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 218.0947 Da; putative annotation: N/A; putative formula: C6H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345047 SCANS=23508 57.0336 294.0 59.012798 793.0 69.033699 192.0 71.012802 335.0 72.992203 775.0 73.028397 941.0 75.007698 698.0 81.033699 184.0 83.012703 189.0 83.049202 238.0 85.028702 567.0 87.007896 639.0 87.043999 212.0 89.023201 202.0 95.049202 217.0 97.028297 559.0 99.007698 272.0 99.044098 362.0 101.023399 365.0 109.028397 277.0 111.007896 193.0 111.044296 361.0 113.023499 298.0 113.059502 258.0 115.039299 299.0 123.043999 296.0 123.080704 229.0 125.024002 236.0 125.059898 371.0 127.039398 417.0 135.044403 258.0 137.060303 270.0 139.039307 266.0 139.076096 190.0 141.054901 239.0 151.039703 260.0 151.075897 210.0 153.055206 283.0 163.075302 305.0 165.055206 309.0 175.076508 242.0 189.091904 207.0 191.070694 267.0 203.107605 204.0 205.086899 185.0 217.086502 215.0 219.232803 999.0 247.099503 218.0 443.134613 552.0 443.203094 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345048 PEPMASS=399.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 220.0042 Da; putative annotation: N/A; putative formula: C7H8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345048 SCANS=23509 51.462799 29.0 59.012402 264.0 68.210503 113.0 71.012299 384.0 72.991699 102.0 73.028198 38.0 75.007202 44.0 85.028 92.0 87.007301 947.0 89.023003 485.0 94.979103 137.0 95.012604 45.0 97.028198 143.0 99.007301 48.0 101.023201 204.0 111.007401 209.0 113.023003 593.0 119.0336 106.0 125.023003 133.0 129.018005 495.0 131.034103 34.0 141.017899 238.0 143.033707 198.0 146.974304 219.0 148.990005 999.0 153.018402 29.0 158.891495 27.0 159.028 55.0 160.9897 56.0 161.044495 276.0 164.985001 89.0 167.000107 33.0 172.990005 139.0 179.054703 237.0 184.990005 45.0 188.985001 32.0 200.985199 39.0 203.001007 153.0 218.995605 150.0 219.050095 203.0 221.0112 529.0 239.022293 55.0 243.879395 134.0 249.060501 45.0 261.890198 31.0 291.0177 89.0 291.071106 33.0 355.926514 27.0 381.049988 225.0 381.823914 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345049 PEPMASS=383.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 154.1629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_15:scan:6810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345049 SCANS=23510 100.9347 487.0 100.937897 758.0 100.9506 191.0 116.931396 798.0 117.707603 125.0 117.730003 196.0 229.018906 999.0 321.195709 969.0 322.995209 50.0 327.825195 266.0 339.191498 362.0 339.197388 392.0 339.206085 427.0 365.181702 296.0 366.884094 65.0 383.03421 216.0 383.186615 417.0 383.189697 266.0 383.19281 291.0 383.19281 326.0 383.19281 402.0 383.195892 306.0 383.195892 362.0 383.258087 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345050 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345050 SCANS=23511 55.2057 231.0 59.012798 575.0 71.012703 369.0 72.992302 365.0 73.028397 492.0 84.988899 274.0 85.028397 374.0 87.008003 621.0 97.028503 434.0 98.9048 253.0 99.043999 374.0 111.044098 298.0 123.080498 286.0 125.023201 312.0 149.059692 399.0 167.070602 501.0 167.106705 345.0 200.309097 274.0 211.096802 333.0 225.099396 573.0 242.129395 281.0 255.087402 634.0 273.093597 385.0 317.084686 999.0 317.121094 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345051 PEPMASS=513.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 256.1382 Da; putative annotation: N/A; putative formula: C17H21P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_RE3_01_3173:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345051 SCANS=23512 106.758797 18.0 114.652802 134.0 167.144806 66.0 211.135101 300.0 211.173401 66.0 212.133301 59.0 213.150604 476.0 257.139099 999.0 466.210907 57.0 512.281128 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345052 PEPMASS=582.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 323.395 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:12371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345052 SCANS=23513 65.603302 78.0 78.958702 999.0 96.969498 322.0 149.344101 129.0 152.995499 386.0 154.000397 81.0 168.042801 155.0 223.001602 701.0 224.005203 159.0 241.011902 263.0 259.023193 159.0 283.265015 293.0 284.268188 793.0 297.039093 109.0 298.041412 101.0 362.735291 80.0 406.262695 127.0 417.018402 91.0 433.310486 164.0 512.176025 87.0 522.394592 829.0 582.314026 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345053 PEPMASS=463.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 286.1578 Da; putative annotation: N/A; putative formula: C11H22N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T6_neg_2:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345053 SCANS=23514 57.033699 493.0 59.012901 999.0 71.049301 374.0 72.991997 547.0 73.028603 328.0 79.956497 308.0 80.964203 320.0 83.049301 311.0 85.028397 569.0 87.007797 787.0 87.044296 307.0 95.049103 264.0 96.959198 308.0 97.028702 267.0 97.065102 310.0 99.044197 507.0 109.065002 419.0 111.0439 550.0 113.023903 327.0 113.059799 287.0 115.039497 297.0 115.919899 251.0 116.927696 308.0 121.064697 275.0 123.044197 384.0 123.0811 273.0 125.059898 540.0 126.904503 263.0 135.080795 271.0 137.060394 460.0 137.096802 362.0 139.075607 301.0 149.059402 287.0 151.076004 578.0 165.091705 302.0 167.070404 253.0 177.0914 271.0 189.091293 263.0 191.107407 258.0 201.128799 245.0 203.107407 263.0 205.123199 255.0 217.123199 284.0 218.6642 413.0 287.164307 273.0 303.163391 255.0 375.22049 277.0 419.2117 373.0 463.154205 430.0 463.230499 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345054 PEPMASS=468.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 274.9904 Da; putative annotation: N/A; putative formula: C13H9NS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345054 SCANS=23515 54.698502 53.0 55.1012 52.0 59.012501 103.0 71.012497 200.0 72.9916 97.0 75.0075 155.0 85.028198 245.0 87.007301 74.0 91.7929 115.0 113.0233 184.0 130.429596 62.0 150.879593 64.0 215.012497 67.0 255.450607 78.0 290.983307 74.0 291.99411 999.0 315.351593 69.0 371.714203 75.0 468.024597 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345055 PEPMASS=221.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 27.9854 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345055 SCANS=23516 19.3097 86.0 19.755699 103.0 41.998199 230.0 43.018398 82.0 44.998299 219.0 45.9935 124.0 59.013199 84.0 65.015602 68.0 72.992401 172.0 79.957603 606.0 80.179901 56.0 85.0289 130.0 89.024002 337.0 102.930199 102.0 106.980797 74.0 109.0028 86.0 113.035599 468.0 114.010399 230.0 114.026398 149.0 116.592201 67.0 122.035599 60.0 125.012703 96.0 135.034393 100.0 137.9366 112.0 140.0522 102.0 150.023499 626.0 150.093704 81.0 152.021393 53.0 154.949097 149.0 156.945496 188.0 166.946899 91.0 175.061996 81.0 180.673294 56.0 183.021606 105.0 187.091202 68.0 190.016602 54.0 190.043701 77.0 190.079697 56.0 193.028198 966.0 194.037903 65.0 194.061905 60.0 194.094894 74.0 195.442596 54.0 204.908203 84.0 213.072998 102.0 219.053101 93.0 220.766296 89.0 221.023895 999.0 221.069 103.0 221.095795 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345056 PEPMASS=811.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 650.4262 Da; putative annotation: N/A; putative formula: C35H62N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_GC5_01_8318:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345056 SCANS=23517 71.012901 43.0 83.016899 38.0 101.023102 86.0 103.041199 34.0 113.022903 148.0 125.023102 29.0 127.041 36.0 131.031906 34.0 143.034195 117.0 159.033096 51.0 161.041901 216.0 163.060196 45.0 176.999496 20.0 205.058807 47.0 235.998993 31.0 261.905487 27.0 305.099609 31.0 324.978088 24.0 325.075989 33.0 429.891693 18.0 490.013702 19.0 504.872406 44.0 519.348511 36.0 601.427612 63.0 602.780212 41.0 619.421204 178.0 674.014771 14.0 764.371826 22.0 765.481506 999.0 766.442688 21.0 766.488098 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345057 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.1415 Da; putative annotation: N/A; putative formula: C14H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_009:scan:3675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345057 SCANS=23518 55.018101 245.0 57.033401 797.0 59.012699 999.0 69.033401 173.0 71.012398 188.0 71.049004 357.0 72.991699 333.0 73.028099 453.0 83.049103 310.0 85.028198 281.0 87.007301 354.0 87.0439 410.0 95.0485 201.0 96.958504 317.0 97.027702 299.0 97.065102 196.0 109.065201 254.0 111.044502 253.0 113.023399 197.0 121.064796 210.0 123.080704 215.0 125.0233 172.0 125.059898 284.0 135.080002 171.0 137.059097 163.0 137.096603 198.0 139.074005 187.0 149.095993 149.0 151.074707 146.0 153.092606 170.0 163.110901 192.0 175.110794 170.0 179.104202 201.0 189.090103 147.0 189.127594 270.0 191.107803 142.0 201.127106 254.0 203.142899 206.0 215.144104 147.0 217.159607 150.0 219.140305 197.0 229.159302 156.0 231.140305 192.0 245.189407 447.0 247.171097 140.0 257.152313 245.0 271.169006 472.0 289.179504 613.0 333.178711 529.0 377.182098 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345058 PEPMASS=567.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 260.0787 Da; putative annotation: N/A; putative formula: C7H13N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_GE9_01_8232:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345058 SCANS=23519 117.0355 999.0 119.048203 550.0 145.040207 988.0 161.022003 509.0 209.037506 520.0 241.063507 525.0 259.074188 509.0 269.345886 414.0 269.388489 297.0 303.9888 710.0 362.067688 370.0 567.158813 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345059 PEPMASS=386.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 44.9484 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345059 SCANS=23520 71.013397 126.0 71.701897 71.0 74.990303 999.0 75.007797 95.0 75.2612 42.0 79.958 212.0 81.964302 86.0 89.023499 444.0 89.501801 71.0 95.951897 769.0 95.964798 42.0 96.960098 621.0 96.983597 57.0 97.028297 248.0 97.115303 75.0 98.954903 55.0 101.024597 117.0 102.207703 53.0 113.0242 429.0 113.943703 40.0 119.036102 336.0 143.036194 102.0 151.041702 66.0 167.0448 88.0 189.149307 75.0 241.918503 108.0 249.063797 66.0 255.228394 82.0 266.044708 40.0 266.2948 44.0 274.989105 95.0 275.035706 122.0 340.860199 53.0 341.109802 369.0 341.204498 66.0 386.053986 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345060 PEPMASS=1096.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 917.6443 Da; putative annotation: N/A; putative formula: C49H91NO14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:4931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345060 SCANS=23521 75.386002 264.0 87.008202 284.0 89.023499 822.0 92.512703 329.0 98.765602 299.0 101.023598 865.0 109.518303 324.0 113.023804 526.0 143.034302 445.0 154.965393 282.0 155.001694 310.0 155.634003 264.0 161.044998 343.0 170.072601 294.0 179.054794 518.0 221.066498 519.0 235.851196 352.0 294.809509 332.0 305.039612 999.0 306.347504 307.0 347.219696 294.0 423.045593 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345061 PEPMASS=270.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 59.9885 Da; putative annotation: N/A; putative formula: HN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345061 SCANS=23522 59.013699 463.0 68.996696 29.0 87.010399 161.0 94.0299 67.0 113.068703 202.0 134.048294 339.0 149.072906 126.0 150.0578 42.0 151.050507 360.0 152.064301 170.0 167.084 200.0 192.077805 143.0 210.085999 999.0 226.093704 207.0 270.208191 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345062 PEPMASS=319.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 99.0126 Da; putative annotation: N/A; putative formula: C4H5NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345062 SCANS=23523 59.013699 999.0 59.015598 58.0 63.0891 16.0 69.291603 15.0 71.013802 415.0 72.300301 13.0 72.992996 31.0 73.029503 18.0 75.541 14.0 83.013901 24.0 85.029404 85.0 87.008698 90.0 89.024399 514.0 93.4795 15.0 95.014 38.0 95.050301 16.0 95.086601 59.0 101.024399 223.0 113.024498 222.0 114.999802 15.0 115.0037 186.0 117.019402 28.0 119.035004 230.0 130.432999 15.0 131.035095 29.0 135.030106 24.0 139.076508 347.0 143.035095 58.0 147.888199 13.0 147.896896 21.0 147.905396 30.0 147.915298 47.0 147.923904 35.0 147.933807 22.0 149.045395 31.0 151.203094 18.0 153.671799 14.0 157.050598 57.0 161.0457 41.0 173.499207 28.0 175.024796 326.0 179.056198 84.0 197.638504 14.0 202.078796 447.0 202.095703 97.0 202.100693 66.0 213.076508 34.0 236.554901 14.0 301.118896 14.0 319.140106 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345063 PEPMASS=215.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 51.9947 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37a_NEG:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345063 SCANS=23524 57.033699 57.0 59.012798 999.0 65.038803 59.0 67.0177 89.0 67.054298 166.0 68.9972 569.0 69.033699 51.0 71.012901 50.0 71.049103 42.0 72.020699 33.0 72.992302 44.0 73.028603 70.0 78.9179 48.0 81.0336 31.0 83.012703 99.0 83.049202 347.0 85.028397 780.0 87.007599 98.0 91.0541 34.0 93.033501 113.0 95.049599 31.0 96.959297 71.0 97.028397 68.0 97.065201 35.0 99.008003 46.0 99.044197 32.0 107.049301 52.0 109.028503 123.0 109.064796 968.0 111.007698 185.0 111.044098 739.0 113.023399 216.0 125.060402 32.0 127.039398 142.0 127.049103 38.0 127.075897 58.0 135.044205 203.0 137.023499 342.0 153.0186 38.0 153.054901 123.0 153.127899 35.0 155.034103 503.0 164.982407 44.0 171.065994 155.0 171.102707 36.0 179.033905 46.0 197.044205 39.0 215.055801 310.0 215.091599 71.0 215.129303 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345064 PEPMASS=1195.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1016.4754 Da; putative annotation: N/A; putative formula: C53H64N10O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345064 SCANS=23525 83.012497 35.0 85.028503 175.0 87.007896 36.0 89.023399 271.0 95.012604 101.0 97.028297 33.0 99.0075 22.0 101.023499 326.0 103.314697 19.0 110.091698 17.0 113.023399 632.0 119.034203 53.0 124.015404 60.0 125.023598 133.0 126.903603 18.0 131.0336 61.0 143.033798 86.0 149.0439 47.0 161.044907 999.0 161.059998 24.0 178.362106 21.0 179.055206 94.0 206.541901 22.0 239.610397 22.0 256.613312 18.0 303.160187 83.0 305.088196 21.0 323.099609 90.0 535.346191 21.0 721.17572 31.0 793.434814 52.0 805.434998 22.0 937.47522 44.0 955.492188 216.0 997.498779 67.0 1099.530151 49.0 1117.538696 46.0 1159.55896 45.0 1195.53418 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345065 PEPMASS=256.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 54.8677 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345065 SCANS=23526 55.289902 14.0 65.941299 14.0 69.1119 12.0 86.773201 12.0 90.292198 11.0 102.495201 13.0 112.0672 12.0 125.563202 12.0 128.091904 13.0 131.140305 11.0 138.584503 13.0 152.664902 13.0 152.679596 12.0 159.610306 12.0 171.864594 11.0 178.378296 13.0 182.954498 26.0 200.899597 12.0 201.072403 18.0 202.078796 999.0 203.082397 143.0 210.949997 65.0 220.844406 13.0 228.960495 49.0 235.241898 13.0 253.715607 12.0 257.138397 18.0 257.175507 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345066 PEPMASS=180.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048156TP48_1Philic_P3b1_01_14263:scan:5097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345066 SCANS=23527 23.712999 125.0 40.0196 824.0 40.720798 125.0 41.998402 999.0 50.741798 112.0 50.923199 112.0 51.485298 112.0 52.2742 112.0 53.217701 112.0 53.2892 112.0 54.693199 112.0 54.9981 112.0 55.9132 112.0 55.962898 112.0 56.311001 112.0 56.736401 112.0 57.529598 112.0 57.602798 112.0 58.207699 112.0 58.402 112.0 58.724998 112.0 59.057301 112.0 59.561199 112.0 60.0807 112.0 62.2076 112.0 64.237 112.0 65.957199 125.0 67.092903 225.0 70.827797 125.0 71.179398 112.0 75.579002 125.0 76.6642 112.0 77.368797 112.0 77.850601 112.0 78.1437 112.0 78.241501 112.0 78.869102 112.0 79.016502 125.0 84.009003 425.0 94.954903 125.0 102.115501 125.0 110.024902 450.0 118.945297 862.0 121.356796 125.0 126.010803 162.0 135.417297 175.0 136.0504 537.0 138.014297 362.0 179.027603 325.0 179.899597 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345067 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 106.0422 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345067 SCANS=23528 57.033501 491.0 59.012798 685.0 71.012802 358.0 72.992104 208.0 73.028603 477.0 75.007797 235.0 79.9562 216.0 80.964104 352.0 81.033798 227.0 83.012604 153.0 83.049301 282.0 85.028297 499.0 87.007599 267.0 87.044197 199.0 95.049103 232.0 96.959297 242.0 97.028397 270.0 97.064903 189.0 99.043999 399.0 101.023499 162.0 107.0494 211.0 109.027802 151.0 109.064796 272.0 111.0439 277.0 113.0233 197.0 123.044098 358.0 123.080299 171.0 125.059799 374.0 135.080704 202.0 137.060104 366.0 139.075104 166.0 147.044693 192.0 149.060104 181.0 151.076004 221.0 161.059906 155.0 167.070999 252.0 175.075699 167.0 175.111496 178.0 179.070496 184.0 193.087006 185.0 219.102798 170.0 222.809006 166.0 280.977295 272.0 281.102386 198.0 281.136597 157.0 298.987305 221.0 299.02301 758.0 299.064697 421.0 299.113007 999.0 299.150604 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345068 PEPMASS=311.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_069:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345068 SCANS=23529 57.033699 528.0 59.012501 869.0 59.511299 259.0 71.012604 317.0 72.991898 429.0 73.028198 342.0 77.084297 258.0 87.0075 406.0 92.743797 272.0 95.048798 296.0 97.028297 300.0 99.043404 352.0 121.064796 478.0 126.141296 287.0 135.080902 589.0 137.058807 384.0 149.057297 371.0 161.095901 999.0 163.075806 404.0 165.055206 262.0 179.068298 278.0 179.106995 427.0 205.087097 742.0 241.239502 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345069 PEPMASS=391.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_042:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345069 SCANS=23530 57.0336 754.0 59.012901 999.0 69.033897 210.0 71.013 219.0 71.049301 213.0 72.991798 423.0 73.028603 402.0 74.582603 128.0 83.049202 324.0 85.028603 261.0 87.008102 385.0 95.049599 156.0 96.9589 487.0 97.028198 281.0 97.065102 303.0 99.043999 165.0 109.028503 120.0 109.065002 288.0 111.0438 296.0 111.080803 173.0 112.803299 115.0 113.023499 198.0 121.064003 216.0 123.044701 205.0 123.080704 228.0 125.059799 228.0 137.058304 194.0 137.096298 177.0 139.075607 192.0 149.096298 270.0 161.095093 204.0 163.111603 210.0 165.092407 122.0 177.092896 161.0 187.112396 158.0 189.091599 183.0 201.129105 225.0 203.105896 160.0 215.1427 237.0 241.159302 379.0 259.169403 379.0 285.184113 252.0 303.191589 375.0 347.186615 381.0 391.165009 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345070 PEPMASS=339.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10'-hydroxy-11'-methoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0?,]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one (delta mass: 42.9593 Da; putative annotation: N/A; putative formula: C21H32N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:9744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345070 SCANS=23531 97.064598 86.0 181.061005 88.0 191.057404 30.0 209.055298 127.0 219.050705 340.0 237.058304 489.0 250.127304 104.0 251.071304 69.0 252.080902 243.0 265.045288 71.0 296.070404 207.0 296.137512 226.0 323.054993 315.0 324.064789 999.0 339.08139 665.0 339.149109 121.0 339.176392 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345071 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 90.0384 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H9_neg2_BR1:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345071 SCANS=23532 55.017399 17.0 68.994102 29.0 70.256599 23.0 73.027901 20.0 83.012398 72.0 89.023003 295.0 92.926399 20.0 96.991699 13.0 111.007401 45.0 112.984299 574.0 121.028198 18.0 136.893097 10.0 139.002594 59.0 185.044601 10.0 229.035095 999.0 273.024994 26.0 275.077087 38.0 319.066986 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345072 PEPMASS=736.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 557.1965 Da; putative annotation: N/A; putative formula: C35H23N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345072 SCANS=23533 83.013298 54.0 85.028801 60.0 89.024002 237.0 92.186501 47.0 99.900101 48.0 100.040398 208.0 101.0243 715.0 105.156799 42.0 113.024597 251.0 119.034897 319.0 125.0242 74.0 142.051102 103.0 143.035202 229.0 161.045502 318.0 161.950195 47.0 179.056305 215.0 201.932602 44.0 202.073196 61.0 221.066498 195.0 244.764496 57.0 245.067795 113.0 306.120605 93.0 323.099609 119.0 383.120605 72.0 384.1521 56.0 409.13559 570.0 428.631409 45.0 628.207825 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345073 PEPMASS=285.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 124.053 Da; putative annotation: N/A; putative formula: C7H8O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_2:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345073 SCANS=23534 59.012798 569.0 69.381599 235.0 71.012802 537.0 72.906601 194.0 73.028503 393.0 85.028603 676.0 87.008102 376.0 88.351196 238.0 97.028603 264.0 99.044296 306.0 100.773102 218.0 101.0233 232.0 107.049698 242.0 109.028702 249.0 110.1558 243.0 111.044296 249.0 113.023697 252.0 113.760201 274.0 123.044601 328.0 124.039803 292.0 125.059998 386.0 135.044296 233.0 137.060593 617.0 141.234604 193.0 149.059906 271.0 151.076004 345.0 153.054901 260.0 153.672104 242.0 165.091995 246.0 167.070908 351.0 191.071899 346.0 195.078598 215.0 205.086395 293.0 217.108994 286.0 225.057602 281.0 225.080399 229.0 241.102402 272.0 285.095612 999.0 285.134399 768.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345074 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 191.0586 Da; putative annotation: N/A; putative formula: C10H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345074 SCANS=23535 52.1735 71.0 56.120701 71.0 64.795502 65.0 71.013298 120.0 75.008202 92.0 82.455902 73.0 85.029099 412.0 87.008102 85.0 92.212402 68.0 95.013199 163.0 95.786499 85.0 96.475502 69.0 99.008301 149.0 103.6688 76.0 113.023903 570.0 115.002998 86.0 118.569199 64.0 145.405396 70.0 148.282501 66.0 150.055298 83.0 165.042603 999.0 180.066101 779.0 194.044403 98.0 207.444901 79.0 223.516205 97.0 245.270905 71.0 334.1409 105.0 356.098114 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345075 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 130.0631 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2H_LPool_Neg:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345075 SCANS=23536 59.013699 102.0 71.013901 146.0 72.992996 335.0 73.029297 132.0 75.008698 350.0 79.957298 129.0 80.965103 277.0 83.050301 94.0 85.029503 131.0 87.008598 128.0 87.0448 53.0 89.024399 999.0 95.050201 65.0 97.029297 83.0 97.065697 50.0 99.008598 80.0 99.045097 77.0 101.024101 58.0 111.045097 80.0 113.023697 47.0 113.043098 88.0 113.060898 102.0 115.003601 200.0 115.040001 56.0 117.019402 141.0 117.055298 54.0 119.035004 61.0 127.0401 62.0 129.019302 89.0 129.055496 53.0 131.050705 181.0 139.040497 104.0 139.076599 72.0 141.055695 49.0 143.071594 134.0 147.011993 47.0 147.066299 662.0 157.050293 139.0 157.087006 203.0 175.007401 77.0 175.042099 264.0 175.061096 456.0 175.076202 133.0 201.022903 80.0 201.040497 141.0 201.077698 255.0 218.998703 159.0 219.032806 617.0 219.0513 685.0 219.087402 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345076 PEPMASS=353.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345076 SCANS=23537 57.033798 248.0 59.012699 533.0 71.013199 317.0 72.991997 277.0 75.007797 176.0 85.028503 292.0 87.007698 999.0 87.0438 179.0 89.023804 193.0 92.475998 186.0 96.162498 187.0 102.9478 348.0 103.002403 400.0 146.937393 197.0 174.876694 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345077 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 150.0324 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345077 SCANS=23538 57.034302 34.0 58.193298 41.0 59.013599 203.0 59.385399 39.0 60.5471 39.0 67.420898 32.0 68.424103 33.0 70.540398 34.0 71.013802 253.0 72.993301 44.0 75.008797 183.0 76.9701 59.0 85.029999 78.0 87.009003 38.0 99.008797 47.0 108.022598 999.0 109.0261 51.0 113.0252 49.0 152.012405 530.0 167.035599 353.0 183.5383 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345078 PEPMASS=471.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 292.1887 Da; putative annotation: N/A; putative formula: C14H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097031_n:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345078 SCANS=23539 59.012402 999.0 62.767899 128.0 71.012299 539.0 72.991501 194.0 75.007103 179.0 78.957802 125.0 79.011703 104.0 81.588501 107.0 85.028 129.0 87.043297 116.0 90.940102 116.0 96.958603 182.0 97.4422 127.0 101.023102 658.0 105.054001 198.0 107.429199 119.0 111.043701 187.0 125.023003 260.0 157.085999 952.0 161.0448 215.0 165.054794 348.0 175.098007 157.0 256.712189 153.0 293.160004 306.0 425.201813 472.0 471.246399 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345079 PEPMASS=214.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 62.0783 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_73_Top10_NEG:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345079 SCANS=23540 74.022797 67.0 74.023399 182.0 74.024002 325.0 74.024597 452.0 74.0252 386.0 74.025803 227.0 74.026398 79.0 79.955299 42.0 79.956001 113.0 79.956703 176.0 79.957397 189.0 79.958099 131.0 79.958702 68.0 84.928398 35.0 85.670998 38.0 85.671799 36.0 133.062393 41.0 133.063797 46.0 133.065308 49.0 133.066696 49.0 133.068207 43.0 134.059494 38.0 134.060898 42.0 134.062393 45.0 134.063904 60.0 134.065399 159.0 134.066803 461.0 134.068298 786.0 134.069794 999.0 134.071198 751.0 134.072693 422.0 134.074203 118.0 142.508698 35.0 142.5103 38.0 188.335602 41.0 188.338104 44.0 188.3405 35.0 214.022202 63.0 214.025208 142.0 214.028198 155.0 214.031097 103.0 214.034103 48.0 214.134796 38.0 214.137802 167.0 214.140701 363.0 214.143707 574.0 214.146698 590.0 214.149704 388.0 214.152603 192.0 214.155594 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345080 PEPMASS=1431.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 1250.4776 Da; putative annotation: N/A; putative formula: C61H74N10O15S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345080 SCANS=23541 87.0093 171.0 89.024101 349.0 101.022598 581.0 103.037598 105.0 113.023903 999.0 119.034103 468.0 124.016296 128.0 125.024803 273.0 127.041496 198.0 131.030701 93.0 137.021606 104.0 142.024902 86.0 143.035095 249.0 145.046799 126.0 147.028702 87.0 149.044907 161.0 151.037903 83.0 155.033401 95.0 159.033707 76.0 161.048096 143.0 163.058899 704.0 167.035904 121.0 179.059296 106.0 181.045898 112.0 205.072205 357.0 229.070999 123.0 231.079605 140.0 247.082504 220.0 271.079315 88.0 308.117096 73.0 553.279114 77.0 639.309326 121.0 709.318909 82.0 939.385315 71.0 951.422607 75.0 969.433594 90.0 1053.441772 83.0 1163.471191 94.0 1181.480103 116.0 1223.502808 206.0 1241.512939 334.0 1265.499268 76.0 1283.463013 99.0 1283.532959 119.0 1284.518677 96.0 1301.533569 103.0 1325.533936 185.0 1343.553955 153.0 1385.559692 410.0 1386.569946 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345081 PEPMASS=163.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine91_Top10_NEG:scan:5164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345081 SCANS=23542 59.012901 132.0 59.013302 201.0 59.013802 209.0 59.014198 152.0 60.991699 395.0 60.992199 688.0 60.992699 885.0 60.993099 661.0 60.993599 354.0 61.835201 124.0 61.835701 151.0 61.836201 129.0 71.012398 255.0 71.012901 540.0 71.013496 746.0 71.014099 605.0 71.014603 344.0 71.015198 134.0 71.831001 120.0 71.831497 151.0 71.8321 136.0 74.9664 157.0 74.967003 260.0 74.967598 301.0 74.9683 251.0 74.968903 147.0 89.024101 165.0 89.024902 178.0 89.025703 127.0 89.711502 127.0 89.712303 140.0 89.713097 119.0 101.022003 234.0 101.023003 574.0 101.023903 943.0 101.024902 999.0 101.025902 646.0 101.026802 304.0 131.033295 191.0 131.034698 279.0 131.036102 281.0 131.037598 197.0 157.901001 165.0 157.902802 184.0 157.904694 156.0 163.057693 250.0 163.059692 571.0 163.0616 728.0 163.063599 544.0 163.065598 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345082 PEPMASS=563.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 88.0524 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:11115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345082 SCANS=23543 53.530201 268.0 58.967899 254.0 59.0131 633.0 62.7118 252.0 64.618103 296.0 71.013298 365.0 71.255501 341.0 73.670403 334.0 74.943901 283.0 87.044701 343.0 87.684402 270.0 89.0242 739.0 91.913803 664.0 92.071404 321.0 96.582397 291.0 101.024399 450.0 105.741203 323.0 109.399498 325.0 112.985802 999.0 122.396004 350.0 125.024399 409.0 131.414398 350.0 134.081696 330.0 135.045197 351.0 137.792801 297.0 142.262207 346.0 159.169296 310.0 169.014404 667.0 195.139404 800.0 209.337601 346.0 310.201904 337.0 331.155487 552.0 383.459412 350.0 417.721008 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345083 PEPMASS=576.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 413.0897 Da; putative annotation: N/A; putative formula: C24H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:11094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345083 SCANS=23544 53.295898 145.0 59.013199 319.0 61.610401 192.0 71.013397 636.0 73.028999 241.0 75.008301 188.0 78.070503 173.0 83.9366 187.0 85.029198 258.0 85.163902 182.0 89.024399 293.0 93.258499 202.0 96.120903 199.0 101.0243 546.0 101.060303 211.0 113.024803 314.0 121.029602 251.0 125.024696 193.0 131.035202 232.0 142.328705 212.0 153.614105 210.0 161.045502 556.0 163.039703 222.0 165.055801 747.0 174.955994 267.0 179.071594 329.0 190.447205 209.0 265.822296 252.0 304.914093 402.0 312.026886 271.0 313.035187 999.0 330.140015 223.0 356.710297 222.0 399.238312 328.0 430.093994 263.0 459.093109 359.0 522.440979 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345084 PEPMASS=577.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 398.045 Da; putative annotation: N/A; putative formula: C14H15N4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:8247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345084 SCANS=23545 50.932499 196.0 51.8965 218.0 59.013401 303.0 64.218903 228.0 64.628197 240.0 65.248199 229.0 69.642197 237.0 70.058296 244.0 71.013496 640.0 75.772598 235.0 86.420898 247.0 89.0243 667.0 93.006798 224.0 96.960098 324.0 101.024597 940.0 112.985802 660.0 119.035301 318.0 136.749802 314.0 137.850296 256.0 139.232803 300.0 153.744507 274.0 169.014603 999.0 178.643005 262.0 179.056595 429.0 192.537003 297.0 193.921906 299.0 203.890396 312.0 300.999603 503.0 545.419678 345.0 562.748108 300.0 563.080627 317.0 563.892517 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345085 PEPMASS=347.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 181.9623 Da; putative annotation: N/A; putative formula: C4H7O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C6:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345085 SCANS=23546 55.600899 80.0 59.0131 131.0 71.013 130.0 72.992599 150.0 75.008102 196.0 85.029099 194.0 86.969704 103.0 87.008301 248.0 89.023903 286.0 90.933502 132.0 100.1436 121.0 101.0242 149.0 111.008598 999.0 121.029602 155.0 122.145599 98.0 127.001602 306.0 128.938705 102.0 129.019806 109.0 132.645996 109.0 133.579498 106.0 136.009399 101.0 143.960297 99.0 149.046295 168.0 152.979706 160.0 162.106796 96.0 165.0401 697.0 173.009598 167.0 186.837799 113.0 235.045395 249.0 257.007294 657.0 328.993408 604.0 347.002411 591.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345086 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 85.0143 Da; putative annotation: N/A; putative formula: C3H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_C6_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345086 SCANS=23547 57.606998 10.0 59.481098 11.0 61.987 21.0 65.866096 11.0 72.007599 68.0 86.891197 11.0 118.065002 46.0 128.049301 118.0 131.036697 44.0 134.184906 12.0 139.994904 13.0 144.044403 351.0 144.338593 11.0 146.059998 512.0 152.078796 13.0 155.472107 12.0 172.039398 68.0 179.173492 12.0 190.050293 999.0 207.076797 79.0 258.038391 112.0 267.367493 11.0 271.113586 11.0 275.163605 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345087 PEPMASS=795.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 292.1192 Da; putative annotation: N/A; putative formula: C11H21N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345087 SCANS=23548 59.012901 171.0 67.661301 111.0 71.012802 139.0 81.000999 90.0 89.0233 999.0 98.224297 102.0 101.023499 119.0 113.023399 425.0 128.034393 155.0 131.034103 191.0 205.162201 124.0 222.007202 155.0 260.672211 108.0 295.397888 115.0 306.200989 111.0 309.118805 373.0 328.964508 101.0 441.159912 330.0 573.201782 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345088 PEPMASS=533.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 354.04 Da; putative annotation: N/A; putative formula: C20H10N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:7038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345088 SCANS=23549 59.013901 624.0 69.922897 212.0 71.014099 976.0 89.024399 355.0 101.024696 227.0 124.440102 205.0 149.046204 322.0 161.046005 243.0 179.050095 293.0 196.969803 194.0 332.097809 203.0 444.17981 198.0 457.183289 210.0 473.087402 999.0 483.634186 207.0 511.27121 216.0 511.962585 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345089 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345089 SCANS=23550 57.033699 356.0 59.012798 709.0 71.0131 847.0 72.301697 282.0 72.992302 672.0 73.028603 962.0 75.007797 899.0 80.916298 329.0 83.012604 545.0 85.028603 887.0 87.007896 999.0 87.043999 318.0 95.049202 511.0 97.028801 514.0 99.008202 615.0 99.044296 785.0 101.023499 613.0 109.028702 361.0 111.007896 378.0 111.044502 512.0 112.984703 500.0 113.023399 432.0 113.059799 392.0 114.938599 273.0 116.928001 586.0 119.086899 276.0 121.065002 368.0 123.044197 574.0 125.023804 479.0 125.060303 500.0 127.038803 325.0 135.044098 311.0 135.080795 325.0 137.060501 356.0 151.039093 343.0 151.076797 375.0 153.054993 326.0 160.8414 300.0 161.061005 353.0 161.097198 369.0 163.075806 471.0 182.046204 380.0 203.070206 328.0 225.817795 564.0 245.118607 344.0 287.130005 334.0 301.148193 427.0 332.328796 286.0 493.168213 508.0 525.188782 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345090 PEPMASS=619.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 456.2714 Da; putative annotation: N/A; putative formula: C29H36N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345090 SCANS=23551 55.788101 87.0 57.0336 102.0 57.290501 83.0 59.012901 722.0 71.013199 235.0 72.992699 87.0 73.028702 437.0 76.617302 86.0 78.9664 87.0 79.729698 98.0 85.028999 331.0 86.000504 285.0 87.008202 328.0 87.044701 130.0 89.023903 230.0 103.039902 246.0 115.0401 366.0 131.034897 418.0 136.891403 283.0 141.091797 999.0 143.034897 421.0 145.050507 179.0 163.061493 469.0 169.123001 141.0 205.070602 575.0 215.3293 102.0 233.066605 534.0 247.081894 147.0 451.217804 922.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345091 PEPMASS=359.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 165.0162 Da; putative annotation: N/A; putative formula: H4N7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345091 SCANS=23552 59.013199 521.0 68.995201 88.0 71.013298 473.0 72.992699 38.0 73.028999 123.0 75.008301 38.0 83.049698 28.0 85.029198 58.0 87.0084 57.0 87.0448 39.0 89.024101 759.0 91.039803 294.0 99.008598 26.0 99.0448 45.0 101.0243 228.0 112.985603 308.0 113.024498 159.0 113.060799 29.0 115.0401 118.0 117.055603 29.0 119.034798 167.0 121.029503 77.0 123.008698 35.0 125.024002 26.0 131.034698 40.0 131.071198 29.0 137.024704 28.0 138.032196 170.0 143.035095 79.0 147.066193 42.0 153.019394 149.0 153.055801 161.0 161.046097 45.0 161.082001 60.0 165.076706 195.0 179.034302 45.0 179.056595 164.0 182.022095 223.0 196.036697 40.0 197.045502 999.0 211.061096 61.0 221.102798 28.0 224.033203 26.0 239.056198 266.0 239.112701 41.0 243.062805 31.0 299.077087 49.0 313.150604 527.0 359.100098 38.0 359.170898 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345092 PEPMASS=583.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 422.1588 Da; putative annotation: N/A; putative formula: C32H23O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345092 SCANS=23553 59.012901 478.0 69.033501 199.0 71.012802 302.0 72.992104 938.0 73.028397 957.0 75.007698 543.0 81.033798 306.0 83.013 360.0 83.0494 247.0 85.028603 485.0 87.007797 548.0 87.044197 226.0 93.033501 330.0 95.013 283.0 95.049004 399.0 97.028702 457.0 99.007797 518.0 99.0439 314.0 101.023399 493.0 107.0495 231.0 109.0289 460.0 111.008598 290.0 111.044502 353.0 113.023697 361.0 115.038696 224.0 115.9198 282.0 116.927803 549.0 123.044098 428.0 125.023598 412.0 125.060402 244.0 127.039398 243.0 129.018097 268.0 137.060806 381.0 139.039505 373.0 143.0336 224.0 149.060196 342.0 151.039597 202.0 153.055206 350.0 155.034302 252.0 160.840302 222.0 163.075104 225.0 165.055405 289.0 175.075699 222.0 177.055099 292.0 179.070496 190.0 191.071503 194.0 213.092804 213.0 215.073395 241.0 220.104294 999.0 583.211426 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345093 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 129.0878 Da; putative annotation: N/A; putative formula: CH7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345093 SCANS=23554 55.017502 11.0 59.0126 12.0 68.2705 24.0 72.991699 59.0 93.033501 43.0 103.0541 12.0 105.069702 36.0 106.0411 19.0 107.049004 87.0 116.927399 15.0 118.925499 22.0 119.049202 20.0 121.028503 39.0 121.039497 13.0 121.064796 90.0 123.043999 12.0 125.0233 10.0 128.070496 141.0 131.049301 22.0 134.035995 70.0 135.044296 123.0 147.044296 63.0 148.051605 22.0 149.047607 17.0 149.059906 656.0 149.072205 12.0 163.038498 15.0 166.026199 21.0 175.039307 115.0 193.050095 999.0 278.112396 21.0 322.062897 18.0 322.096191 86.0 322.130615 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345094 PEPMASS=617.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 456.2219 Da; putative annotation: N/A; putative formula: C30H33O2P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345094 SCANS=23555 55.017899 153.0 58.005001 221.0 59.012798 999.0 61.0284 79.0 69.033501 79.0 71.0131 167.0 72.992104 105.0 73.028503 493.0 75.007599 119.0 79.018097 220.0 81.033302 106.0 83.012901 541.0 84.020599 98.0 85.028397 228.0 85.999802 116.0 87.044197 80.0 93.033501 70.0 95.012901 180.0 97.028503 359.0 99.007797 779.0 99.043999 153.0 101.0233 283.0 105.054802 235.0 109.028397 229.0 111.007698 81.0 111.043999 147.0 113.023499 836.0 114.031303 358.0 115.039299 381.0 119.060501 124.0 124.015701 163.0 125.023598 93.0 127.039299 115.0 128.010803 166.0 129.054901 82.0 133.0504 76.0 137.023804 70.0 139.039307 257.0 143.034195 770.0 143.070206 171.0 148.063599 75.0 163.087097 871.0 164.090195 84.0 171.029495 109.0 187.060806 359.0 219.987793 90.0 249.097702 281.0 263.113586 141.0 305.124512 150.0 617.303772 961.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345095 PEPMASS=261.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 100.0335 Da; putative annotation: N/A; putative formula: C5H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El2243_24:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345095 SCANS=23556 57.0336 16.0 71.012703 238.0 79.956398 33.0 81.033501 30.0 83.012703 14.0 85.028297 290.0 89.0233 15.0 95.012703 52.0 97.028297 44.0 99.0439 18.0 99.924599 161.0 100.924698 146.0 101.023102 79.0 101.923103 24.0 113.004097 16.0 113.023201 999.0 113.047699 15.0 114.026604 40.0 115.0196 19.0 115.919296 23.0 116.038597 27.0 116.927299 37.0 117.035202 181.0 117.927101 27.0 124.006104 80.0 125.023201 104.0 142.923706 14.0 143.033798 271.0 144.036697 19.0 157.966797 15.0 158.0495 13.0 158.967697 17.0 159.045807 81.0 169.030304 53.0 172.065308 16.0 173.0616 34.0 181.086502 29.0 187.040604 18.0 188.060394 45.0 189.056503 318.0 190.059692 16.0 201.056198 40.0 202.074905 18.0 220.981506 13.0 221.002106 20.0 240.986694 41.0 243.067398 53.0 260.096985 101.0 260.995911 36.0 261.077087 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345096 PEPMASS=167.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 32.0268 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345096 SCANS=23557 50.0037 26.0 64.019402 15.0 65.998703 118.0 68.996002 314.0 79.957603 37.0 80.965401 19.0 83.050301 38.0 91.030403 15.0 93.009697 54.0 94.981102 63.0 95.0504 13.0 97.0298 20.0 99.045502 23.0 108.009499 17.0 109.0298 12.0 123.027802 70.0 123.045403 19.0 123.056801 13.0 123.081802 43.0 123.999298 13.0 127.040398 86.0 135.020401 999.0 166.897202 10.0 166.964294 11.0 166.972 18.0 166.994095 48.0 167.003098 29.0 167.0177 104.0 167.0354 40.0 167.046402 43.0 167.053299 69.0 167.061996 39.0 167.071793 83.0 167.108002 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345097 PEPMASS=229.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345097 SCANS=23558 53.870998 31.0 56.427601 31.0 58.0285 204.0 59.012501 187.0 67.054001 118.0 69.033096 64.0 71.048599 47.0 73.028099 143.0 83.048599 60.0 85.0644 71.0 97.064697 68.0 107.048798 62.0 109.028198 128.0 109.064301 58.0 110.383102 39.0 111.043701 130.0 111.080101 103.0 114.253998 34.0 123.0802 274.0 125.059601 167.0 137.059799 68.0 143.117905 71.0 145.096802 59.0 148.0392 121.0 149.024002 82.0 149.042694 999.0 149.059998 46.0 161.080307 66.0 167.070801 92.0 168.163605 37.0 183.065506 187.0 185.081299 254.0 187.108002 511.0 211.061096 289.0 220.074799 37.0 229.000107 249.0 229.071304 878.0 229.118698 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345098 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 128.0633 Da; putative annotation: N/A; putative formula: C10H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345098 SCANS=23559 57.0336 256.0 59.012901 664.0 69.033401 266.0 71.012901 407.0 72.992203 857.0 73.028503 686.0 75.007698 793.0 83.012497 256.0 83.049301 217.0 85.028503 453.0 87.007698 608.0 95.049202 288.0 97.028603 365.0 99.007797 290.0 99.044403 314.0 101.023598 313.0 109.0289 205.0 109.065102 194.0 111.008102 202.0 111.044296 240.0 113.0233 269.0 115.038696 268.0 116.927597 256.0 121.065102 320.0 123.044403 363.0 127.039497 231.0 129.017807 195.0 135.044495 222.0 135.080002 203.0 137.059998 387.0 141.054596 209.0 145.066193 221.0 149.059601 291.0 151.038498 302.0 151.076294 240.0 153.055206 285.0 155.033798 235.0 160.8405 279.0 161.097 307.0 162.837494 230.0 165.054703 204.0 175.076401 277.0 183.065704 193.0 187.074295 206.0 205.085999 217.0 207.067505 192.0 220.427795 680.0 220.453995 320.0 303.15271 205.0 485.166199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345099 PEPMASS=261.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 42.992 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_6:scan:27506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345099 SCANS=23560 102.023102 101.0 145.893799 225.0 172.084702 503.0 203.954407 534.0 218.086105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345100 PEPMASS=1343.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1164.3338 Da; putative annotation: N/A; putative formula: C42H77N2O23P5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345100 SCANS=23561 75.183403 50.0 81.033096 46.0 83.012398 160.0 85.028 104.0 87.007401 159.0 89.022903 169.0 91.969398 51.0 94.456802 41.0 95.012398 85.0 97.028099 342.0 100.0439 46.0 101.022903 914.0 113.023003 507.0 115.038597 92.0 119.033897 78.0 125.023003 184.0 131.033707 54.0 132.202805 41.0 137.951202 40.0 143.033493 494.0 156.235397 49.0 161.044296 999.0 165.051697 41.0 179.054703 170.0 183.845001 46.0 203.054993 148.0 210.866104 45.0 221.066498 371.0 244.433899 49.0 317.088287 58.0 323.094513 57.0 364.502686 51.0 365.108398 84.0 383.11911 159.0 489.622192 48.0 512.419495 47.0 527.166626 64.0 545.178223 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345101 PEPMASS=537.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 40.0 eV (delta mass: 196.1251 Da; putative annotation: N/A; putative formula: C15H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345101 SCANS=23562 52.041401 190.0 59.013699 999.0 68.995903 246.0 70.577301 216.0 71.013702 712.0 73.3302 184.0 78.959 267.0 89.024399 484.0 91.462601 276.0 96.009102 224.0 137.980896 242.0 163.076508 405.0 166.724594 258.0 167.107803 407.0 170.926193 280.0 179.056305 340.0 203.909607 258.0 226.805206 248.0 269.469208 266.0 329.233795 346.0 341.108612 756.0 343.847687 295.0 383.075989 331.0 526.452515 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345102 PEPMASS=333.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 171.0533 Da; putative annotation: N/A; putative formula: C7H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_30b_NEG:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345102 SCANS=23563 57.033501 14.0 59.012798 18.0 78.9179 26.0 78.958 19.0 79.956398 38.0 80.915703 25.0 80.964302 50.0 86.023499 13.0 87.007698 44.0 96.959198 23.0 116.927498 34.0 118.0653 55.0 121.064903 11.0 162.055298 999.0 175.1129 10.0 189.018997 18.0 194.045395 51.0 201.127304 29.0 202.087204 26.0 206.045502 15.0 217.075394 17.0 217.098099 269.0 217.121399 14.0 227.082397 27.0 227.144302 15.0 245.086395 12.0 245.1194 30.0 245.154495 47.0 271.107697 20.0 271.135498 13.0 271.170898 16.0 289.118286 202.0 289.146606 44.0 332.818909 11.0 333.063812 13.0 333.100311 75.0 333.13559 109.0 333.173187 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345103 PEPMASS=507.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 312.0123 Da; putative annotation: N/A; putative formula: C13H12O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E1:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345103 SCANS=23564 63.5121 55.0 70.116699 67.0 71.013298 231.0 75.008202 167.0 91.920502 100.0 96.959999 238.0 97.6744 64.0 101.024101 71.0 115.003899 187.0 129.019608 157.0 133.014206 513.0 154.9561 77.0 165.040207 999.0 177.040497 130.0 195.050903 355.0 228.285904 70.0 263.450714 71.0 331.246887 73.0 343.434998 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345104 PEPMASS=231.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 49.8488 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-GM_n:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345104 SCANS=23565 89.193901 64.0 96.968903 130.0 106.450798 70.0 147.044495 152.0 153.262894 79.0 164.038193 291.0 164.071106 999.0 176.371002 78.0 186.933594 74.0 202.484406 84.0 213.905807 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345105 PEPMASS=215.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 65.9862 Da; putative annotation: N/A; putative formula: C2H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24e:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345105 SCANS=23566 55.8475 121.0 56.6838 123.0 59.0121 272.0 59.624802 123.0 71.012299 498.0 78.957397 891.0 89.022598 519.0 89.454002 142.0 101.022697 230.0 131.044495 209.0 138.919601 186.0 139.470901 168.0 144.252106 164.0 146.968704 201.0 169.015793 531.0 170.011703 229.0 170.275101 152.0 179.054092 159.0 187.026306 999.0 197.010696 493.0 198.007507 182.0 215.021606 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345106 PEPMASS=359.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 17.966 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345106 SCANS=23567 55.4277 18.0 59.0121 73.0 68.065002 17.0 71.012299 141.0 73.027802 38.0 75.007004 41.0 81.032997 22.0 85.027603 26.0 87.007004 79.0 88.652901 18.0 89.022697 151.0 99.007004 36.0 99.567802 20.0 101.023003 127.0 101.660202 23.0 105.017799 39.0 113.022903 238.0 114.238297 20.0 119.032898 33.0 125.0224 32.0 127.038696 18.0 130.982101 152.0 131.033707 36.0 131.983597 82.0 143.033401 92.0 143.0448 241.0 155.0336 31.0 158.977097 165.0 159.978699 129.0 161.044006 150.0 179.054901 111.0 184.090897 19.0 196.996094 22.0 197.044006 23.0 203.052994 19.0 214.020203 23.0 216.072098 55.0 216.968597 75.0 217.073593 52.0 221.066406 120.0 228.072006 20.0 229.873901 21.0 230.9384 33.0 233.076294 81.0 244.067902 67.0 244.961807 38.0 245.067505 110.0 254.983994 25.0 323.098785 364.0 359.075012 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345107 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 152.4581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S097:scan:6830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345107 SCANS=23568 106.028397 224.0 134.024902 999.0 135.027603 379.0 149.048096 992.0 175.024307 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345108 PEPMASS=502.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 161.0508 Da; putative annotation: N/A; putative formula: C8H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8457:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345108 SCANS=23569 89.021698 134.0 110.0215 161.0 113.022903 106.0 119.036102 102.0 131.037903 335.0 143.035095 112.0 149.073898 137.0 161.045395 999.0 179.059402 473.0 188.055801 301.0 189.043793 101.0 203.057999 96.0 205.047302 200.0 221.064896 414.0 249.076797 66.0 249.105804 31.0 294.102997 185.0 323.095306 326.0 336.103912 129.0 395.095306 68.0 427.291107 110.0 455.069702 40.0 455.262512 135.0 456.153687 855.0 457.177612 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345109 PEPMASS=972.735 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 811.6896 Da; putative annotation: N/A; putative formula: C48H93NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SPC-WM_n:scan:6760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345109 SCANS=23570 79.082603 148.0 79.2407 165.0 85.028603 255.0 89.023399 999.0 97.028801 227.0 101.023499 998.0 102.018799 169.0 102.955803 331.0 108.2985 174.0 111.293602 173.0 113.023804 625.0 119.034103 354.0 136.445404 170.0 143.034195 200.0 161.880096 167.0 302.610291 200.0 305.025909 354.0 316.496185 164.0 367.358887 298.0 599.973328 208.0 648.630798 232.0 762.554382 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345110 PEPMASS=877.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 698.4825 Da; putative annotation: N/A; putative formula: C46H67O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345110 SCANS=23571 68.995003 427.0 71.0131 575.0 72.044502 18.0 72.992401 47.0 78.958504 166.0 85.0289 108.0 87.008202 22.0 89.024002 999.0 90.0271 15.0 95.013397 14.0 101.0242 573.0 102.027901 21.0 112.985703 703.0 113.024498 287.0 113.989197 16.0 119.035004 545.0 120.038101 13.0 131.035004 56.0 135.937805 13.0 143.034897 88.0 149.046295 47.0 161.045502 71.0 168.043503 60.0 179.056198 225.0 262.680695 13.0 281.250305 23.0 282.25589 13.0 283.265594 69.0 323.331787 156.0 324.334595 25.0 327.23349 58.0 355.32431 14.0 369.338501 94.0 370.343201 27.0 394.3703 16.0 395.372711 14.0 410.363098 95.0 412.376404 20.0 424.38031 724.0 425.383514 242.0 426.383514 14.0 589.068298 13.0 650.608276 25.0 651.614319 19.0 668.620728 86.0 816.664429 24.0 830.672974 239.0 831.670715 185.0 832.682007 19.0 863.652588 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345111 PEPMASS=511.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 170.0129 Da; putative annotation: N/A; putative formula: C7H7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345111 SCANS=23572 50.591702 182.0 52.527199 136.0 54.9174 132.0 58.693901 140.0 59.0131 221.0 71.013397 267.0 81.316002 150.0 87.008499 519.0 89.0242 457.0 93.698402 161.0 100.031502 145.0 101.0242 185.0 104.550102 150.0 113.024101 219.0 119.034897 237.0 125.0242 246.0 137.024902 215.0 151.039993 667.0 179.056503 211.0 264.435303 165.0 270.353607 138.0 323.098114 999.0 359.0755 260.0 395.91629 148.0 410.251099 160.0 451.564911 180.0 479.834808 168.0 487.543701 155.0 511.12439 867.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345112 PEPMASS=252.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 57.0214 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345112 SCANS=23573 51.2397 50.0 54.3531 48.0 54.538601 44.0 54.8899 50.0 59.0131 284.0 59.855301 44.0 64.628304 48.0 71.013298 190.0 72.9925 284.0 73.0289 179.0 74.244102 48.0 75.008202 191.0 78.958603 299.0 85.029099 85.0 87.008499 121.0 88.0401 256.0 89.024101 351.0 89.043503 104.0 91.914497 80.0 92.0504 72.0 96.969299 99.0 97.029404 58.0 99.008598 99.0 100.040298 347.0 101.0242 397.0 103.003403 267.0 103.0839 48.0 109.2248 62.0 110.985199 555.0 111.281403 50.0 113.0243 61.0 118.051003 72.0 119.035103 61.0 125.0242 75.0 128.035599 93.0 129.019302 129.0 130.050797 128.0 132.030197 344.0 133.014297 269.0 143.034897 67.0 147.902405 54.0 152.716705 64.0 159.029404 88.0 162.040802 415.0 163.024704 429.0 195.050797 999.0 252.072403 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345113 PEPMASS=950.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 691.5186 Da; putative annotation: N/A; putative formula: C45H65N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2co_neg:scan:10812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345113 SCANS=23574 65.833298 126.0 66.859901 115.0 66.999199 102.0 78.958199 167.0 92.216202 581.0 92.222397 315.0 96.959198 999.0 97.821701 128.0 102.350998 160.0 111.298798 141.0 112.072701 129.0 152.9944 265.0 174.193604 116.0 187.687393 172.0 222.999603 137.0 241.009705 487.0 255.230896 214.0 269.246613 206.0 270.248413 208.0 297.277191 285.0 298.282501 258.0 298.515015 116.0 434.275909 235.0 595.320923 189.0 702.7052 153.0 852.555603 169.0 866.572815 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345114 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 146.0223 Da; putative annotation: N/A; putative formula: C6H10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A45M_Neg_MS2_rep3:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345114 SCANS=23575 69.034103 25.0 71.013298 325.0 72.9925 111.0 73.0289 140.0 75.008202 163.0 78.958504 47.0 83.0131 72.0 85.028801 427.0 87.008003 265.0 89.023697 139.0 95.0131 72.0 97.028603 53.0 99.007896 85.0 99.044197 44.0 101.023499 262.0 102.947899 44.0 103.0028 53.0 111.007896 25.0 112.039497 28.0 113.023598 659.0 115.002899 29.0 115.0392 29.0 117.018501 65.0 124.039703 26.0 125.023598 32.0 127.039398 44.0 129.018494 94.0 131.034195 80.0 143.034302 53.0 145.050003 28.0 146.937897 46.0 157.013596 30.0 161.044907 50.0 163.060593 87.0 175.023895 78.0 190.086395 31.0 193.034302 111.0 193.070694 275.0 233.091797 26.0 235.044403 38.0 251.102295 55.0 261.059814 233.0 277.081787 29.0 279.070496 84.0 293.085999 74.0 295.092102 61.0 321.080811 39.0 339.032806 27.0 339.091797 999.0 339.128113 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345115 PEPMASS=489.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 148.055 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345115 SCANS=23576 71.0177 84.0 89.026497 849.0 101.025497 999.0 103.057602 203.0 113.0252 531.0 135.042892 465.0 147.046005 970.0 161.047699 761.0 165.058899 642.0 327.112213 994.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345116 PEPMASS=486.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 145.085 Da; putative annotation: N/A; putative formula: C5H11N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-3-E250_IR002__278:scan:4884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345116 SCANS=23577 53.124901 101.0 53.196098 91.0 54.294899 95.0 55.555099 106.0 58.814899 121.0 59.012001 223.0 71.012299 284.0 73.027901 219.0 89.022903 236.0 101.022797 549.0 102.054604 999.0 116.927101 165.0 121.7332 103.0 144.076706 299.0 183.743805 126.0 212.427597 132.0 239.514099 134.0 253.268295 137.0 301.271912 124.0 333.444305 122.0 353.358612 143.0 375.489502 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345117 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 124.0375 Da; putative annotation: N/A; putative formula: C4H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345117 SCANS=23578 78.958603 122.0 83.013199 23.0 85.029198 57.0 87.008499 48.0 89.024002 12.0 99.008598 52.0 101.024399 177.0 113.024498 128.0 131.035004 175.0 159.030396 49.0 161.0457 296.0 170.022507 173.0 217.083206 53.0 221.066803 999.0 239.065399 30.0 267.072205 28.0 285.086304 217.0 285.118195 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345118 PEPMASS=208.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 59.9413 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345118 SCANS=23579 57.034901 99.0 58.7995 18.0 58.996399 73.0 59.014301 109.0 71.014297 82.0 73.012199 43.0 74.991402 79.0 78.959702 46.0 85.0298 419.0 87.0093 88.0 89.024803 109.0 92.928497 18.0 99.009201 187.0 111.009201 39.0 111.676003 18.0 112.9235 23.0 112.988503 229.0 121.033699 47.0 125.873596 84.0 126.874496 149.0 127.870903 306.0 128.871506 304.0 129.019608 127.0 129.867996 62.0 131.035995 34.0 133.014694 22.0 133.051605 23.0 136.992493 47.0 142.985001 44.0 142.999298 999.0 149.046295 707.0 149.0616 20.0 151.0504 31.0 159.031601 24.0 162.839905 158.0 163.839401 180.0 164.848297 81.0 165.8452 33.0 170.894394 87.0 172.891403 74.0 172.926407 22.0 173.009903 221.0 173.844193 91.0 190.857498 93.0 208.902893 19.0 208.959396 38.0 208.9823 90.0 209.029007 22.0 209.049393 11.0 209.067902 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345119 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 94.0422 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_1:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345119 SCANS=23580 57.029999 177.0 57.033501 384.0 59.012798 652.0 66.098701 180.0 69.216003 161.0 71.012802 435.0 73.028297 524.0 75.007896 220.0 79.956802 186.0 80.678497 248.0 80.964302 201.0 83.049301 428.0 84.242401 180.0 85.028397 642.0 87.007896 281.0 87.043999 365.0 95.048698 233.0 97.028198 284.0 97.064301 193.0 99.044098 497.0 100.776398 229.0 101.023102 176.0 108.044998 237.0 111.044601 287.0 113.059998 186.0 123.044296 303.0 125.059601 400.0 135.044403 229.0 137.059799 360.0 138.056107 186.0 149.060501 277.0 151.076706 209.0 153.091095 251.0 155.070801 268.0 160.916595 190.0 200.655502 199.0 220.261002 369.0 220.285995 314.0 243.082306 264.0 243.113403 291.0 269.089691 176.0 287.069489 363.0 287.109589 999.0 287.150085 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345120 PEPMASS=313.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0217 Da; putative annotation: 2,4-Dihydroxybenzaldehyde; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345120 SCANS=23581 71.012299 269.0 71.012802 484.0 71.013397 662.0 71.014 550.0 71.014503 325.0 72.991898 339.0 72.9925 516.0 72.993103 492.0 72.993698 306.0 75.007401 425.0 75.008003 679.0 75.008698 717.0 75.0093 475.0 75.009903 237.0 85.027603 315.0 85.028397 626.0 85.029099 947.0 85.0298 906.0 85.030602 570.0 85.031303 259.0 87.008202 257.0 87.009003 284.0 93.033798 372.0 93.034698 442.0 93.0355 316.0 93.0448 392.0 93.045601 518.0 93.046501 410.0 93.047302 237.0 113.021698 296.0 113.022797 596.0 113.023903 910.0 113.025101 885.0 113.026199 557.0 113.027397 254.0 135.026505 357.0 135.028 686.0 135.029495 999.0 135.031006 889.0 135.032501 541.0 137.021393 307.0 137.022903 535.0 137.024399 669.0 137.026001 491.0 137.027496 279.0 137.035095 323.0 137.036606 289.0 193.033997 325.0 193.036499 379.0 193.039001 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345121 PEPMASS=371.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 178.0998 Da; putative annotation: 5-(4-Hydroxypentyl)benzene-1,3-diol; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345121 SCANS=23582 57.033501 444.0 59.012901 654.0 69.0336 244.0 71.012604 501.0 72.992104 368.0 73.028603 556.0 75.0075 231.0 79.956398 375.0 80.964302 732.0 83.049202 304.0 85.028603 738.0 87.007698 753.0 87.044197 275.0 89.0233 310.0 95.049301 237.0 97.028397 369.0 99.044197 614.0 101.023499 284.0 107.0495 259.0 109.028801 245.0 109.064796 350.0 111.044098 456.0 113.023697 405.0 115.0392 233.0 121.064796 234.0 123.044296 651.0 125.0233 240.0 125.059799 385.0 127.039101 366.0 135.080704 293.0 137.059906 434.0 139.039093 230.0 139.075806 350.0 141.054901 341.0 151.075699 488.0 153.090805 268.0 165.091202 310.0 177.091904 268.0 179.070999 244.0 195.1017 257.0 203.108002 251.0 233.118103 276.0 244.975906 272.0 245.119003 256.0 307.121399 247.0 325.128815 613.0 325.166809 245.0 371.0849 556.0 371.127411 999.0 371.171204 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345122 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 238.1207 Da; putative annotation: 5-((1E,3E)-Hepta-1,3-dien-1-yl)-1,2,3-trihydroxycyclopentanecarboxylic acid; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345122 SCANS=23583 55.2799 178.0 57.033298 278.0 59.012699 356.0 59.849602 163.0 60.1068 150.0 70.412804 161.0 71.012703 323.0 72.991997 696.0 73.028297 511.0 75.0075 240.0 77.943703 171.0 85.028503 258.0 87.007698 481.0 97.028297 258.0 99.007698 247.0 101.022598 191.0 107.049004 209.0 107.206497 166.0 113.059898 256.0 121.064102 210.0 123.044296 211.0 137.060196 253.0 163.8078 183.0 169.769897 168.0 179.070602 193.0 184.662094 232.0 219.555099 999.0 219.580704 427.0 237.1138 281.0 259.725586 192.0 270.835693 209.0 303.162598 212.0 379.140808 196.0 414.491302 175.0 415.159912 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345123 PEPMASS=465.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 286.1772 Da; putative annotation: N/A; putative formula: C12H18N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345123 SCANS=23584 59.012501 46.0 67.769302 21.0 71.012497 125.0 81.033302 27.0 85.028099 51.0 87.0075 41.0 89.023003 91.0 97.028099 49.0 99.0439 77.0 101.023102 122.0 109.028099 16.0 113.023102 136.0 115.038902 17.0 125.023102 601.0 131.033707 50.0 143.033798 770.0 149.044296 55.0 161.044495 366.0 171.138 916.0 179.055206 139.0 203.055298 64.0 245.066498 51.0 275.077209 19.0 293.087799 999.0 311.098297 294.0 421.003601 24.0 465.234192 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345124 PEPMASS=201.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 26.0988 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345124 SCANS=23585 55.0177 59.0 56.1772 42.0 57.033501 43.0 69.033401 57.0 70.509598 74.0 70.512703 38.0 71.012703 43.0 72.007797 42.0 72.9916 48.0 83.049301 48.0 85.028 253.0 88.039101 999.0 95.012604 81.0 113.023003 523.0 115.086197 115.0 119.185799 35.0 130.085999 87.0 139.002502 127.0 139.111603 57.0 156.996597 39.0 157.000504 44.0 157.012802 305.0 157.085999 54.0 157.133102 200.0 157.660202 39.0 183.029297 40.0 201.039398 529.0 201.073898 61.0 201.124405 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345125 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345125 SCANS=23586 57.0336 213.0 59.012901 565.0 69.0336 227.0 71.012901 372.0 72.992302 548.0 73.028503 437.0 75.007797 418.0 81.033501 128.0 83.012901 136.0 83.0495 137.0 85.028503 252.0 87.008003 514.0 97.028702 288.0 99.007698 256.0 99.043999 220.0 101.023804 212.0 109.028503 144.0 111.044601 195.0 113.023598 439.0 113.059898 129.0 115.039398 132.0 123.044403 156.0 124.0392 145.0 125.023598 271.0 127.0392 148.0 129.054993 146.0 135.044403 153.0 135.080597 168.0 137.060104 138.0 138.054901 205.0 139.0401 138.0 142.026596 150.0 149.059692 132.0 151.0755 148.0 157.050201 205.0 166.050598 138.0 177.091202 205.0 179.070801 155.0 189.091995 121.0 191.108398 134.0 203.107605 131.0 219.104294 120.0 220.012405 422.0 291.125397 137.0 303.138885 130.0 335.114899 167.0 351.146515 172.0 353.126495 282.0 397.111786 839.0 397.161285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345126 PEPMASS=515.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 336.1423 Da; putative annotation: N/A; putative formula: C17H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345126 SCANS=23587 55.3787 122.0 59.012798 266.0 62.921398 130.0 71.012802 421.0 78.958 231.0 80.964401 153.0 82.091003 139.0 89.023399 261.0 96.563698 112.0 96.959099 158.0 101.023598 291.0 102.533798 123.0 112.784798 129.0 113.023697 237.0 124.781502 121.0 136.261002 124.0 147.268204 150.0 159.628296 142.0 159.860199 121.0 161.044998 230.0 162.839294 200.0 189.263199 119.0 195.378296 124.0 197.910797 126.0 217.674301 831.0 303.36499 999.0 308.911102 142.0 436.409607 130.0 476.467987 153.0 515.15271 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345127 PEPMASS=247.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345127 SCANS=23588 55.9627 81.0 56.9991 89.0 59.012901 280.0 61.361801 89.0 62.149601 89.0 71.012901 331.0 72.992203 395.0 74.023804 122.0 76.472504 78.0 84.884399 80.0 85.028702 196.0 87.007896 214.0 88.039398 375.0 89.023399 221.0 97.027901 90.0 97.0653 142.0 99.044502 102.0 101.0233 111.0 101.521004 78.0 111.044098 119.0 113.023399 938.0 115.039299 266.0 125.023804 259.0 125.059998 80.0 128.0345 182.0 129.018295 97.0 133.013397 124.0 139.039597 87.0 141.055206 415.0 143.034393 169.0 153.055298 351.0 157.013901 225.0 157.050293 144.0 159.029007 172.0 159.063995 93.0 161.044998 202.0 167.034195 128.0 181.050903 94.0 185.045303 254.0 199.060501 412.0 200.971405 127.0 203.067505 173.0 203.130295 102.0 217.083298 235.0 221.124695 180.0 229.034805 648.0 229.072693 307.0 247.046707 791.0 247.082596 999.0 247.110199 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345128 PEPMASS=274.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 129.0723 Da; putative annotation: N/A; putative formula: C5H11N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S2-0803-NEG:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345128 SCANS=23589 42.000401 43.0 58.034401 20.0 74.031799 29.0 82.035103 30.0 84.049202 45.0 101.076698 45.0 109.045303 187.0 123.094704 10.0 125.074699 53.0 127.057503 508.0 127.6399 26.0 127.8414 10.0 128.041 859.0 129.868195 10.0 130.058197 42.0 133.086594 21.0 135.062302 26.0 141.073303 30.0 145.068893 999.0 151.093994 19.0 153.077698 15.0 155.092102 11.0 168.122406 16.0 169.114304 12.0 176.095306 28.0 194.103104 258.0 212.114594 72.0 238.095795 286.0 256.110199 181.0 274.11731 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345129 PEPMASS=455.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 292.1315 Da; putative annotation: N/A; putative formula: C9H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345129 SCANS=23590 57.033401 220.0 59.012699 705.0 71.012497 452.0 72.991997 967.0 73.028503 989.0 75.007401 357.0 83.012901 247.0 83.049004 267.0 85.028297 479.0 87.007599 612.0 87.0438 224.0 95.049004 297.0 97.028198 443.0 99.007301 267.0 99.043701 323.0 101.023102 353.0 111.007202 243.0 111.043701 426.0 113.023102 319.0 115.038902 258.0 123.044296 344.0 125.023399 341.0 129.0177 215.0 137.059601 390.0 139.038605 250.0 149.060196 297.0 151.076004 279.0 153.054092 245.0 161.060394 222.0 161.097397 237.0 163.075699 285.0 165.054092 367.0 175.111893 271.0 177.091293 225.0 189.091095 279.0 203.107895 216.0 205.085098 237.0 215.107101 301.0 218.657303 999.0 218.684204 694.0 219.101807 366.0 231.102203 212.0 237.075394 262.0 245.118103 310.0 261.112793 214.0 265.109802 243.0 291.122894 239.0 317.139404 394.0 455.147888 710.0 455.196991 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345130 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345130 SCANS=23591 57.033699 366.0 59.012901 863.0 69.0336 317.0 71.012604 366.0 72.992203 874.0 73.028603 999.0 75.007896 894.0 85.028702 613.0 87.007698 482.0 87.044403 488.0 90.951103 275.0 95.049599 337.0 97.028999 415.0 99.008202 352.0 99.0439 492.0 101.023201 419.0 103.0028 381.0 107.049301 428.0 109.065804 254.0 111.007896 373.0 111.044098 335.0 112.985397 230.0 113.023499 362.0 113.059898 302.0 121.065399 350.0 123.044601 359.0 123.081299 272.0 135.044601 292.0 137.059601 440.0 139.038696 340.0 139.075897 288.0 151.039795 247.0 151.075104 257.0 153.055801 344.0 163.077393 230.0 177.091599 368.0 199.113098 284.0 203.1073 231.0 207.103302 234.0 215.072601 276.0 219.791199 936.0 219.817902 504.0 231.103302 262.0 257.119293 261.0 303.131012 265.0 303.1698 225.0 305.140106 234.0 347.150787 251.0 451.197113 231.0 469.207214 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345131 PEPMASS=461.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 284.1061 Da; putative annotation: N/A; putative formula: C18H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345131 SCANS=23592 57.0336 632.0 59.012798 739.0 71.013199 586.0 72.992203 999.0 73.028603 956.0 75.007797 409.0 81.033699 293.0 83.012802 342.0 83.0494 421.0 85.028603 624.0 87.007797 565.0 93.033501 293.0 97.028503 445.0 99.007599 297.0 99.044098 278.0 101.023399 457.0 107.049202 343.0 111.008003 337.0 111.0448 376.0 113.023399 336.0 113.059898 265.0 116.927902 452.0 123.044403 631.0 125.0242 287.0 125.060997 267.0 135.081406 259.0 137.059799 297.0 147.0448 277.0 149.060501 311.0 159.080994 304.0 163.076096 293.0 175.075806 330.0 179.070404 283.0 185.096405 258.0 223.074203 263.0 225.924393 374.0 239.1082 302.0 243.102005 283.0 281.121887 362.0 283.100403 287.0 325.145508 290.0 343.119995 324.0 343.162415 364.0 357.171692 303.0 369.138794 290.0 387.153595 483.0 401.166412 323.0 419.184204 294.0 431.137909 304.0 445.154694 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345132 PEPMASS=589.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 248.0682 Da; putative annotation: N/A; putative formula: C13H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:7477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345132 SCANS=23593 56.209301 155.0 58.021099 157.0 59.012901 613.0 71.012901 198.0 89.023598 605.0 113.023598 524.0 128.034103 275.0 138.588501 170.0 149.043198 189.0 175.039795 267.0 193.050507 682.0 235.060699 222.0 265.072205 999.0 271.097595 214.0 334.27121 188.0 439.129211 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345133 PEPMASS=297.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol///ribitol///D-ribitol CollisionEnergy:102040 (delta mass: 146.0487 Da; putative annotation: N/A; putative formula: C8H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345133 SCANS=23594 59.012699 223.0 60.000801 60.0 71.012604 147.0 72.992104 72.0 74.023598 79.0 75.750603 65.0 85.028397 90.0 87.007401 137.0 89.023598 752.0 101.023201 165.0 115.002602 89.0 119.034302 74.0 120.672699 73.0 121.075897 112.0 124.039398 205.0 128.034302 69.0 136.190796 62.0 161.044998 89.0 163.060104 235.0 163.074203 70.0 181.097397 118.0 183.076599 136.0 193.175293 71.0 200.138199 70.0 209.063797 72.0 222.052902 96.0 222.076706 101.0 235.111603 87.0 251.113998 999.0 253.1203 284.0 253.154694 191.0 297.064911 116.0 297.107697 738.0 297.143188 129.0 297.241913 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345134 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200517_neg_2:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345134 SCANS=23595 80.963699 40.0 81.033096 152.0 83.012299 278.0 83.048698 90.0 85.028 412.0 87.007202 203.0 89.023102 44.0 93.033203 59.0 95.012398 90.0 95.048698 40.0 96.958702 36.0 97.028 282.0 99.007301 164.0 99.043602 154.0 101.022903 780.0 107.0485 34.0 108.020302 29.0 109.028 430.0 111.007301 575.0 111.043503 136.0 113.022903 310.0 115.038597 64.0 121.027901 57.0 123.0438 239.0 125.022797 170.0 127.038597 317.0 129.017899 999.0 136.938507 96.0 137.0233 56.0 139.038498 102.0 141.017807 111.0 141.054199 68.0 143.033707 83.0 151.038895 224.0 153.018097 102.0 155.0336 43.0 161.044601 132.0 169.049393 243.0 171.028595 282.0 183.029007 73.0 199.108704 32.0 203.055405 46.0 213.040207 69.0 216.896103 225.0 219.108093 48.0 231.050095 141.0 234.906799 130.0 262.868896 98.0 263.077515 612.0 263.107605 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345135 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_1_TP3_2:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345135 SCANS=23596 56.7579 181.0 62.181 209.0 68.996002 344.0 71.013901 433.0 72.479202 191.0 72.993202 378.0 75.009102 231.0 75.281998 170.0 75.791496 199.0 82.806999 179.0 87.009003 215.0 99.009598 303.0 112.985199 999.0 115.003799 691.0 116.995796 754.0 120.990601 465.0 140.998795 200.0 144.991104 257.0 154.508698 199.0 154.973602 331.0 161.942398 220.0 164.997299 761.0 185.003006 293.0 204.989197 770.0 205.009506 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345136 PEPMASS=609.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 448.1742 Da; putative annotation: N/A; putative formula: C24H32O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345136 SCANS=23597 59.012699 482.0 62.493198 184.0 65.506203 178.0 71.013 249.0 72.991997 811.0 73.028397 883.0 75.007698 474.0 81.033203 269.0 83.012802 226.0 83.049004 196.0 85.028397 298.0 87.0075 498.0 97.028603 464.0 99.007698 248.0 101.023499 335.0 107.049301 262.0 109.028297 299.0 111.044197 314.0 113.023399 343.0 115.919701 661.0 116.927299 920.0 123.044098 367.0 125.023499 273.0 125.059601 200.0 127.038101 162.0 129.018906 189.0 135.043701 199.0 135.818298 201.0 139.039093 546.0 139.0755 239.0 143.033997 234.0 149.023499 216.0 149.059799 239.0 151.039001 309.0 151.075897 199.0 153.054504 240.0 155.222198 189.0 160.840698 416.0 161.060501 294.0 162.838303 253.0 165.054993 364.0 175.037796 206.0 175.0755 219.0 190.274902 181.0 219.951096 999.0 303.131714 190.0 303.166687 189.0 533.206787 235.0 609.233521 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345137 PEPMASS=376.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 34.9899 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345137 SCANS=23598 59.012299 446.0 71.012299 368.0 73.028 166.0 78.957497 637.0 89.022797 539.0 96.0075 448.0 96.958504 178.0 96.967903 790.0 101.022598 420.0 112.038597 226.0 113.022697 767.0 113.033997 112.0 115.0019 93.0 119.0327 277.0 122.973396 194.0 124.005699 999.0 124.989799 158.0 127.0495 96.0 128.033401 654.0 131.044495 137.0 142.049393 151.0 143.033295 187.0 145.059998 94.0 146.044006 722.0 149.043304 119.0 152.000198 99.0 152.993896 665.0 154.999603 372.0 155.044403 860.0 161.043701 812.0 165.064301 90.0 171.004395 277.0 179.043396 325.0 179.055099 351.0 185.020294 303.0 210.998993 181.0 214.046799 285.0 221.064499 429.0 226.033401 189.0 229.008698 205.0 238.081299 297.0 256.056213 173.0 256.092896 201.0 263.074402 96.0 278.085205 281.0 289.083405 99.0 299.085205 339.0 341.107788 324.0 358.125305 132.0 376.091614 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345138 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 42.0125 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10012018-1:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345138 SCANS=23599 58.0676 500.0 59.0116 500.0 65.510101 500.0 70.036102 500.0 71.011803 500.0 73.035301 500.0 73.792503 500.0 74.018204 500.0 74.982002 500.0 78.0355 500.0 78.959801 500.0 82.033699 500.0 84.011902 500.0 84.939598 500.0 85.065903 500.0 86.0662 500.0 87.0578 500.0 94.022697 500.0 96.0457 500.0 97.077797 500.0 98.032898 500.0 99.013702 500.0 100.168999 500.0 102.055496 999.0 112.040298 500.0 114.056099 500.0 115.088203 999.0 116.035103 999.0 118.054199 500.0 118.281303 500.0 123.061996 500.0 128.038101 999.0 146.046707 999.0 168.024307 500.0 169.550201 500.0 170.050598 500.0 173.281799 500.0 183.081696 500.0 184.030304 500.0 185.052505 500.0 198.425003 500.0 200.059006 500.0 201.094604 999.0 208.830902 500.0 210.0383 500.0 217.104004 500.0 227.073303 500.0 227.848297 500.0 228.067795 500.0 245.075195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345139 PEPMASS=427.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 207.0069 Da; putative annotation: N/A; putative formula: C4HN9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345139 SCANS=23600 51.622002 160.0 57.033501 194.0 58.233799 156.0 59.012699 695.0 60.092701 160.0 61.544998 174.0 71.012703 326.0 72.991997 692.0 73.028503 282.0 73.945801 175.0 80.964203 231.0 85.028503 343.0 87.007698 247.0 96.959 442.0 99.008301 217.0 99.044098 174.0 100.039299 999.0 101.023399 240.0 104.249603 171.0 105.346298 161.0 109.028702 214.0 111.044098 165.0 112.039398 591.0 113.023499 332.0 116.927597 187.0 135.080795 281.0 139.039001 164.0 161.096603 237.0 167.070694 166.0 173.096497 160.0 175.075806 168.0 189.128296 200.0 190.086197 164.0 191.106995 156.0 202.071899 330.0 205.123703 194.0 210.044601 492.0 215.107101 202.0 277.107513 213.0 303.498291 180.0 303.514587 157.0 380.156097 783.0 383.100403 214.0 398.733002 155.0 409.076904 212.0 426.107391 328.0 426.146301 160.0 427.088287 912.0 427.125 721.0 427.158691 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345140 PEPMASS=661.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 468.2272 Da; putative annotation: N/A; putative formula: C27H28N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345140 SCANS=23601 71.012199 165.0 71.012802 300.0 71.013397 418.0 71.013901 355.0 71.014503 214.0 72.991898 156.0 72.9925 237.0 72.993103 229.0 72.993698 145.0 85.027603 180.0 85.028297 355.0 85.029099 535.0 85.0298 508.0 85.030502 320.0 85.031303 146.0 95.013702 159.0 95.014603 129.0 99.008797 129.0 113.0215 322.0 113.022697 652.0 113.023804 999.0 113.025002 977.0 113.0261 624.0 113.027199 295.0 127.049004 147.0 127.0504 234.0 127.051697 249.0 127.053101 167.0 133.064499 172.0 133.065994 205.0 133.067505 149.0 145.058502 357.0 145.060196 608.0 145.061798 778.0 145.063507 596.0 145.065094 346.0 175.021698 188.0 175.023895 281.0 175.026093 262.0 175.028305 164.0 193.028305 141.0 193.030807 336.0 193.033401 548.0 193.035904 618.0 193.038406 429.0 193.041 228.0 263.097412 160.0 263.101501 249.0 263.105499 251.0 263.109589 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345141 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A12:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345141 SCANS=23602 53.8699 159.0 59.0131 594.0 69.177299 163.0 71.013199 407.0 72.127998 163.0 89.024101 999.0 101.024399 226.0 116.747299 196.0 125.024399 648.0 131.0345 193.0 182.413803 198.0 199.060196 261.0 293.088013 334.0 400.380096 196.0 421.526001 200.0 486.605011 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345142 PEPMASS=359.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6aS)-1,2,10-Trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol (delta mass: 3.3497 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S036:scan:21853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345142 SCANS=23603 106.982002 19.0 144.110397 13.0 165.092194 19.0 175.029602 47.0 188.0867 15.0 193.0466 21.0 199.186203 11.0 204.034607 21.0 226.141006 17.0 254.047897 18.0 255.058304 18.0 307.219513 13.0 308.181091 13.0 311.213104 20.0 325.206787 20.0 329.161407 27.0 329.233185 14.0 337.220093 14.0 353.145691 11.0 353.209595 21.0 353.227997 38.0 354.182312 130.0 354.232697 84.0 355.137787 28.0 355.149597 14.0 355.193695 88.0 355.215912 42.0 355.251709 138.0 356.149994 999.0 356.240997 34.0 356.248413 24.0 357.144012 103.0 357.157196 221.0 357.177399 71.0 357.22821 135.0 357.247101 21.0 357.269714 21.0 358.161285 229.0 358.226807 32.0 359.055603 21.0 359.142609 14.0 359.165192 46.0 359.17749 32.0 359.200592 53.0 359.247711 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345143 PEPMASS=583.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 390.1686 Da; putative annotation: N/A; putative formula: C14H26N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097163_n:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345143 SCANS=23604 54.782902 39.0 54.976898 40.0 59.012402 779.0 71.012398 635.0 73.027702 53.0 82.813004 59.0 85.028099 147.0 89.023003 647.0 91.876701 52.0 101.023201 117.0 113.022797 118.0 122.240601 53.0 125.6679 50.0 137.0233 271.0 141.378204 59.0 155.033997 174.0 180.041702 68.0 190.063507 193.0 191.066803 129.0 194.057999 71.0 205.086594 192.0 206.090805 89.0 208.073395 230.0 209.077103 164.0 210.081299 83.0 222.0896 64.0 223.094101 113.0 233.227005 69.0 244.039398 77.0 259.062988 110.0 287.129089 58.0 311.09491 72.0 327.088287 112.0 342.111908 92.0 343.118805 124.0 357.1362 295.0 374.134888 63.0 389.161194 505.0 390.164795 999.0 391.166687 602.0 407.172211 108.0 421.184204 105.0 475.161713 58.0 507.18631 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345144 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 310.2151 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345144 SCANS=23605 54.014702 87.0 57.0331 167.0 59.012402 216.0 61.234402 99.0 64.448097 110.0 71.012398 436.0 72.991501 187.0 75.007202 705.0 75.6595 106.0 76.051498 129.0 78.203201 105.0 85.028198 708.0 87.007301 352.0 91.793999 133.0 103.015198 126.0 113.023003 742.0 171.100403 181.0 183.735992 126.0 201.112396 527.0 309.207214 129.0 320.011688 125.0 327.218292 275.0 437.3815 130.0 477.05249 150.0 503.247803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345145 PEPMASS=496.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 303.1474 Da; putative annotation: N/A; putative formula: C17H21NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345145 SCANS=23606 54.388199 129.0 58.0284 299.0 58.6017 122.0 59.012501 289.0 59.501301 124.0 71.012299 378.0 72.697502 160.0 72.991699 190.0 74.950104 132.0 75.007202 257.0 85.028 654.0 87.007301 174.0 95.012299 230.0 99.007896 162.0 113.023201 999.0 121.028099 338.0 154.122406 644.0 176.740707 149.0 195.371201 132.0 198.112396 451.0 320.151306 701.0 496.182709 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345146 PEPMASS=321.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 144.0381 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0041_MX746106_negBA_49-049:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345146 SCANS=23607 72.990898 90.0 87.008301 25.0 97.027603 130.0 99.006699 131.0 101.020897 106.0 111.010597 55.0 113.021004 517.0 129.017197 740.0 131.0345 151.0 141.020599 141.0 143.029602 31.0 157.014099 132.0 159.030304 581.0 171.030807 69.0 174.020798 69.0 201.037506 224.0 243.047607 410.0 243.065796 123.0 261.057709 999.0 321.075012 542.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345147 PEPMASS=353.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 57.9909 Da; putative annotation: N/A; putative formula: C2H2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200517_neg_1:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345147 SCANS=23608 75.007401 88.0 80.963799 20.0 83.048897 16.0 85.028099 34.0 87.007301 19.0 95.048897 15.0 96.958801 69.0 97.028099 42.0 99.0438 12.0 101.023102 211.0 105.054398 92.0 111.044098 18.0 113.023102 12.0 121.064301 13.0 123.080101 11.0 125.059303 14.0 135.080093 13.0 137.059296 14.0 149.095505 14.0 151.075302 13.0 161.095901 13.0 163.075302 12.0 163.111099 12.0 175.111298 15.0 177.090698 14.0 177.126801 18.0 189.091202 13.0 191.106598 12.0 203.106903 38.0 203.143707 33.0 204.988602 57.0 221.117096 23.0 221.154099 12.0 229.122894 22.0 247.0961 18.0 247.133896 47.0 251.113205 122.0 265.107208 32.0 265.143707 34.0 291.087585 14.0 291.124603 45.0 295.139709 999.0 305.145386 15.0 309.097992 50.0 309.134796 101.0 309.169189 20.0 335.077789 14.0 335.114105 43.0 353.085297 63.0 353.145691 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345148 PEPMASS=335.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 98.0742 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345148 SCANS=23609 57.034801 994.0 59.014099 999.0 61.9883 119.0 71.0131 310.0 73.028801 827.0 83.049896 90.0 85.029503 179.0 87.008904 785.0 87.045197 215.0 89.024696 170.0 95.050499 266.0 96.960999 132.0 97.029999 103.0 97.066101 531.0 99.045303 502.0 109.066399 129.0 111.045403 209.0 112.986 149.0 113.024399 71.0 113.061501 400.0 115.0401 75.0 127.040497 97.0 129.056198 103.0 135.032196 157.0 137.060806 106.0 139.077301 165.0 141.056305 68.0 143.071198 158.0 145.050797 89.0 151.077301 68.0 153.0923 107.0 155.071594 101.0 160.973495 70.0 185.081696 107.0 189.129501 77.0 204.525208 67.0 217.241104 97.0 245.177399 88.0 267.073395 306.0 289.05069 72.0 289.128601 371.0 289.163696 120.0 299.115295 90.0 300.96991 72.0 303.003387 175.0 334.959198 146.0 335.057312 139.0 335.114594 84.0 335.169098 234.0 335.208588 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345149 PEPMASS=398.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 219.7635 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345149 SCANS=23610 59.010899 338.0 61.987202 73.0 69.0336 73.0 70.795097 73.0 71.010399 169.0 72.967102 85.0 74.7826 85.0 75.005203 254.0 83.013702 73.0 85.028397 169.0 87.007004 169.0 88.753899 73.0 89.022903 999.0 95.010399 254.0 97.025101 73.0 98.8386 73.0 98.948997 85.0 99.317001 73.0 101.023201 169.0 111.004799 169.0 112.678299 73.0 113.026199 473.0 119.034103 254.0 140.790207 73.0 141.015396 338.0 143.038605 85.0 149.035095 85.0 155.023499 73.0 159.008606 85.0 161.040604 169.0 173.041199 73.0 177.038696 73.0 179.054596 254.0 183.025497 73.0 201.036896 169.0 203.020401 85.0 204.905106 73.0 219.050201 85.0 221.055695 73.0 231.047394 169.0 236.131393 73.0 236.864105 580.0 238.856003 169.0 249.046997 73.0 254.871506 73.0 261.046997 73.0 282.957397 73.0 292.846008 85.0 336.813904 73.0 339.095215 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345150 PEPMASS=465.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 138.0442 Da; putative annotation: N/A; putative formula: C6H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345150 SCANS=23611 50.513 14.0 51.527802 11.0 76.574699 16.0 83.023697 19.0 83.049103 53.0 83.868202 14.0 87.007698 31.0 91.868896 15.0 93.044601 261.0 96.958801 17.0 97.199402 15.0 109.028297 87.0 121.028397 52.0 135.044006 30.0 137.034607 999.0 138.037903 22.0 165.054901 18.0 173.092896 21.0 195.066101 40.0 199.257294 16.0 205.086807 156.0 327.123291 142.0 448.608398 20.0 465.166412 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345151 PEPMASS=1101.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 922.493 Da; putative annotation: N/A; putative formula: C51H75N2O9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345151 SCANS=23612 81.856598 165.0 85.028397 244.0 89.023399 726.0 101.023399 595.0 106.316704 171.0 113.0233 999.0 119.034302 214.0 123.043602 182.0 125.022903 187.0 126.904999 196.0 143.033905 194.0 161.045105 664.0 193.762299 179.0 303.133514 363.0 303.173187 351.0 473.700897 218.0 901.514771 861.0 903.509583 357.0 1063.565796 261.0 1065.552856 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345152 PEPMASS=1113.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 934.4699 Da; putative annotation: N/A; putative formula: C49H62N10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345152 SCANS=23613 80.726898 11.0 83.012802 34.0 85.028397 147.0 87.007599 18.0 89.023399 371.0 95.012802 80.0 95.363701 14.0 97.028397 33.0 99.007797 17.0 101.015701 16.0 101.023399 353.0 113.023399 528.0 113.032402 24.0 115.038101 14.0 119.033798 46.0 124.015701 79.0 125.023598 90.0 131.033997 75.0 142.026398 21.0 143.033997 69.0 149.044907 85.0 151.876999 13.0 155.699707 14.0 161.044907 999.0 167.035202 14.0 179.055801 41.0 225.144302 25.0 232.202103 14.0 259.081787 19.0 287.077606 20.0 323.099213 84.0 513.359314 26.0 525.356079 33.0 543.37207 16.0 579.378296 13.0 627.391174 18.0 705.421021 37.0 711.432495 69.0 723.432922 30.0 741.444519 21.0 753.443176 16.0 855.474182 93.0 873.487 292.0 915.494873 90.0 1017.529724 74.0 1035.541138 131.0 1077.546143 81.0 1113.525269 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345153 PEPMASS=539.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 36.0159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ96_neg_1:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345153 SCANS=23614 57.033501 400.0 58.6059 221.0 59.012798 900.0 68.850197 224.0 69.033401 241.0 71.012802 232.0 72.991997 906.0 73.028503 389.0 75.007698 241.0 82.647102 239.0 83.049202 474.0 84.598602 239.0 85.028702 527.0 87.007896 527.0 95.049599 261.0 96.959099 979.0 97.028503 405.0 97.065201 350.0 99.007599 289.0 99.043999 332.0 107.049202 298.0 111.044098 422.0 113.023499 354.0 116.927696 406.0 121.065002 271.0 123.044403 258.0 123.080597 308.0 129.0177 264.0 135.080902 409.0 137.096695 337.0 149.096207 340.0 153.055206 278.0 163.076508 231.0 175.112305 249.0 222.728897 267.0 225.148697 287.0 262.684692 218.0 274.017487 256.0 495.185913 467.0 503.164093 243.0 539.149109 999.0 539.213074 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345154 PEPMASS=697.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 488.1227 Da; putative annotation: N/A; putative formula: C19H20N8O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345154 SCANS=23615 50.109402 59.0 59.014099 999.0 66.193398 61.0 70.472198 70.0 71.014297 206.0 73.0298 664.0 83.014297 132.0 89.024803 147.0 101.024902 492.0 109.359497 66.0 113.025299 138.0 129.019897 76.0 137.216995 62.0 163.040695 141.0 209.067307 219.0 211.049103 93.0 273.87851 63.0 341.077301 99.0 355.105988 175.0 377.087402 347.0 389.535095 71.0 510.191589 67.0 697.257812 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345155 PEPMASS=561.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 367.118 Da; putative annotation: N/A; putative formula: C20H13N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345155 SCANS=23616 59.014099 274.0 71.014 163.0 72.417198 27.0 75.5168 24.0 85.029602 28.0 89.024803 248.0 89.080704 28.0 101.024597 144.0 113.025299 97.0 118.5513 31.0 119.035896 90.0 119.589401 26.0 123.768097 27.0 136.7276 28.0 161.045593 46.0 193.088699 95.0 194.0961 247.0 195.1035 999.0 237.114395 73.0 249.113495 30.0 357.155701 286.0 399.167786 59.0 457.605804 28.0 480.793793 29.0 485.381012 30.0 561.220581 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345156 PEPMASS=854.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 512.974 Da; putative annotation: N/A; putative formula: C13H14N3O13P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shchrebpHG-3_Neg_high:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345156 SCANS=23617 119.033203 83.0 119.033897 101.0 119.034599 73.0 161.043594 86.0 161.044693 79.0 169.982498 71.0 169.983704 116.0 169.984894 142.0 169.986099 105.0 178.2845 83.0 179.052399 135.0 179.053696 229.0 179.054993 269.0 179.056305 186.0 179.057602 96.0 341.097107 177.0 341.100494 467.0 341.103912 780.0 341.1073 941.0 341.110596 686.0 341.114014 382.0 341.117401 115.0 342.107086 69.0 342.110504 76.0 451.839111 69.0 455.026611 102.0 455.031799 172.0 455.036987 209.0 455.042206 154.0 455.047394 86.0 473.991608 96.0 473.997101 206.0 474.002686 325.0 474.008209 339.0 474.013702 220.0 474.019287 106.0 571.949402 101.0 571.956726 339.0 571.964111 667.0 571.971375 999.0 571.978821 950.0 571.986084 602.0 571.993408 278.0 572.000793 76.0 572.963989 77.0 572.971375 112.0 572.978699 98.0 601.974792 72.0 601.982727 85.0 601.990601 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345157 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 94.0174 Da; putative annotation: N/A; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345157 SCANS=23618 57.034401 51.0 59.013802 226.0 71.014 118.0 72.993202 122.0 73.029602 91.0 75.008797 109.0 78.959198 793.0 80.965302 45.0 83.013802 57.0 85.029602 190.0 86.024902 51.0 87.008904 656.0 89.024498 63.0 96.045601 51.0 96.960197 55.0 96.969704 289.0 97.029602 82.0 99.008797 64.0 99.045403 48.0 101.024597 134.0 109.029602 56.0 110.024902 46.0 111.008797 53.0 111.020103 391.0 111.045303 41.0 112.040497 56.0 113.024498 122.0 115.0037 45.0 115.040298 41.0 122.061401 45.0 123.045502 37.0 124.040398 66.0 127.040298 51.0 129.019501 156.0 136.040604 35.0 138.056305 65.0 143.035294 59.0 147.081894 35.0 177.077103 97.0 192.103394 53.0 211.001694 999.0 215.994003 53.0 217.098602 46.0 235.109207 80.0 261.088409 45.0 279.100403 89.0 279.1362 64.0 323.027496 67.0 323.094788 81.0 323.126007 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345158 PEPMASS=459.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 164.1572 Da; putative annotation: N/A; putative formula: C12H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project01_P_A_QC_NIST_L_031_NEG_09Dec16_Brandi-WCSH8002:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345158 SCANS=23619 163.1026 110.0 191.244507 17.0 270.370605 10.0 281.180115 13.0 283.188293 999.0 295.129913 494.0 296.137512 10.0 323.103088 14.0 327.22049 27.0 337.301605 59.0 343.096008 16.0 352.418488 12.0 377.095093 192.0 383.343292 36.0 387.199585 26.0 395.198792 10.0 399.158813 10.0 399.874298 11.0 401.143585 12.0 413.846497 30.0 414.617096 20.0 415.513794 145.0 423.275391 84.0 427.294586 71.0 440.399109 19.0 441.305786 42.0 443.22049 15.0 459.350708 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345159 PEPMASS=1117.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 938.4853 Da; putative annotation: N/A; putative formula: C73H62) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345159 SCANS=23620 83.012398 36.0 85.028297 153.0 87.007401 68.0 89.023102 552.0 95.012497 22.0 97.027802 23.0 99.007599 44.0 101.023201 526.0 101.029503 38.0 112.983803 21.0 113.023201 397.0 115.818199 24.0 119.033897 282.0 125.023102 84.0 131.033707 160.0 143.033798 46.0 159.028793 39.0 161.044495 322.0 179.055298 309.0 199.628998 25.0 206.024994 23.0 218.586899 21.0 221.066406 384.0 222.070007 22.0 305.088013 51.0 323.099487 50.0 453.338593 139.0 481.33429 42.0 482.328613 34.0 485.150696 71.0 573.3797 26.0 585.380371 181.0 586.382385 42.0 587.403625 38.0 599.400208 25.0 600.402527 26.0 627.388611 162.0 628.39447 44.0 671.376587 43.0 689.468384 25.0 701.334473 25.0 747.43158 127.0 748.432983 41.0 807.43811 26.0 969.511902 49.0 1011.526306 26.0 1053.509521 22.0 1071.538574 999.0 1072.540161 512.0 1073.536987 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345160 PEPMASS=777.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 338.1004 Da; putative annotation: N/A; putative formula: C11H15N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345160 SCANS=23621 134.033295 68.0 135.044601 47.0 145.033401 58.0 149.058899 124.0 160.012405 37.0 160.029205 14.0 175.037903 135.0 193.048294 116.0 204.072296 31.0 206.047806 46.0 247.055206 17.0 274.095612 58.0 277.070312 41.0 289.118103 585.0 289.155701 37.0 337.093109 685.0 337.131104 40.0 368.118591 10.0 425.178894 11.0 439.189514 999.0 439.221008 11.0 440.168213 34.0 440.1922 98.0 601.271973 26.0 627.221985 256.0 684.417114 14.0 777.224121 45.0 777.277588 549.0 777.303223 250.0 777.336975 272.0 777.513184 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345161 PEPMASS=426.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 244.2199 Da; putative annotation: N/A; putative formula: C18H28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:18883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345161 SCANS=23622 58.030701 42.0 72.011002 27.0 72.021301 10.0 91.055702 118.0 103.055199 130.0 145.302597 11.0 146.591995 21.0 147.0448 684.0 148.052307 17.0 163.548904 11.0 164.070999 999.0 164.141495 11.0 165.077103 38.0 278.251312 62.0 290.250793 42.0 380.278412 22.0 408.297607 15.0 426.311615 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345162 PEPMASS=403.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 210.0623 Da; putative annotation: N/A; putative formula: C13H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345162 SCANS=23623 59.0163 20.0 109.031403 82.0 115.022003 253.0 133.028198 136.0 134.035599 847.0 147.050797 32.0 148.051697 96.0 149.060196 128.0 150.026901 128.0 178.019699 366.0 178.029007 612.0 193.049393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345163 PEPMASS=335.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 171.0889 Da; putative annotation: N/A; putative formula: C8H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345163 SCANS=23624 103.054497 317.0 135.044495 181.0 162.838104 398.0 164.071899 999.0 271.054993 257.0 291.139496 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345164 PEPMASS=378.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 217.0435 Da; putative annotation: N/A; putative formula: C7H12N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345164 SCANS=23625 71.014099 68.0 72.017403 23.0 73.0298 26.0 81.034897 13.0 83.014198 59.0 84.017502 21.0 85.0298 12.0 87.009201 24.0 89.024803 98.0 90.028198 37.0 92.928398 37.0 97.029999 140.0 98.033302 90.0 101.024902 253.0 102.028297 119.0 113.024902 57.0 114.028297 41.0 115.040497 21.0 116.043999 17.0 119.035599 28.0 120.039001 12.0 125.0252 18.0 126.028503 15.0 131.035706 13.0 143.035706 59.0 144.039093 53.0 146.083099 19.0 161.046402 331.0 162.049805 301.0 179.057098 105.0 180.060501 109.0 222.071396 20.0 342.11499 61.0 378.091492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345165 PEPMASS=789.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 628.3499 Da; putative annotation: Goshonoside F5; putative formula: C32H52O12)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345165 SCANS=23626 59.012901 252.0 67.285202 111.0 71.012901 190.0 73.028603 162.0 74.629601 109.0 77.697502 120.0 82.992104 111.0 86.033401 105.0 92.580002 98.0 100.313698 109.0 101.023598 260.0 113.023499 180.0 116.7883 153.0 117.317703 121.0 150.968704 108.0 161.044693 125.0 183.1362 104.0 262.380096 119.0 481.280609 137.0 627.340515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345166 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 163.0366 Da; putative annotation: Glufosinate; putative formula: C5H10NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345166 SCANS=23627 60.017101 14.0 61.018002 20.0 71.013702 35.0 89.024399 19.0 93.0345 25.0 101.024399 15.0 132.021698 23.0 133.029495 542.0 133.038498 12.0 134.032898 221.0 135.034393 120.0 135.045197 544.0 135.051102 13.0 135.054306 11.0 136.048492 46.0 137.050095 24.0 153.019394 11.0 161.024399 999.0 161.032196 20.0 161.036301 17.0 162.027802 454.0 163.029602 562.0 179.035004 131.0 180.038406 76.0 181.039993 114.0 202.078796 33.0 203.035004 15.0 205.040298 19.0 253.061203 11.0 283.071991 27.0 297.061707 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345167 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.1156 Da; putative annotation: (2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C15H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345167 SCANS=23628 57.033699 302.0 59.012901 478.0 69.033798 244.0 71.013 340.0 72.992104 932.0 73.028503 999.0 75.007797 310.0 83.012604 259.0 83.049202 335.0 85.028503 291.0 87.007896 524.0 95.0494 275.0 97.028603 487.0 99.007797 271.0 99.044601 271.0 101.023499 292.0 107.049103 237.0 109.064697 271.0 111.008003 314.0 111.044296 379.0 113.023499 259.0 113.059502 274.0 115.038803 244.0 121.0653 324.0 123.044403 312.0 125.022797 243.0 133.065094 218.0 135.044998 237.0 135.080505 271.0 137.060196 328.0 147.081497 222.0 149.060394 276.0 153.054993 231.0 163.075607 289.0 165.055496 352.0 175.076401 250.0 177.0923 281.0 179.071106 235.0 191.108093 226.0 203.107407 276.0 215.108093 293.0 217.087601 326.0 219.0746 852.0 231.102798 265.0 233.118393 221.0 245.082596 241.0 277.10849 219.0 379.143188 234.0 411.169098 241.0 455.156891 748.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345168 PEPMASS=231.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 29.8443 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:5879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345168 SCANS=23629 61.988499 57.0 77.431396 12.0 86.102203 13.0 102.898697 12.0 108.600098 13.0 112.985603 19.0 118.7388 12.0 118.919197 12.0 120.123001 13.0 129.937103 45.0 133.133896 12.0 133.615601 13.0 141.936996 48.0 142.944107 43.0 143.952606 41.0 146.965805 80.0 148.5289 13.0 157.931503 43.0 175.942505 144.0 186.934799 51.0 187.942093 152.0 202.078598 999.0 203.082397 118.0 222.347 13.0 231.990601 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345169 PEPMASS=240.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 42.9222 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_51:scan:13024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345169 SCANS=23630 136.936295 822.0 197.076202 210.0 197.960495 663.0 198.954407 999.0 198.958893 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345170 PEPMASS=437.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 94.0054 Da; putative annotation: N/A; putative formula: C5H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345170 SCANS=23631 54.3367 263.0 59.012402 999.0 69.305496 933.0 69.309601 797.0 71.012497 715.0 79.732201 288.0 89.023102 404.0 96.778503 515.0 98.482101 280.0 101.023003 531.0 111.007301 666.0 126.002098 297.0 127.038002 274.0 137.059296 385.0 146.397903 277.0 171.065094 369.0 181.049896 332.0 225.039093 352.0 257.066498 868.0 270.514404 301.0 288.198303 357.0 292.761993 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345171 PEPMASS=537.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oxymorphone 3-.beta.-D-glucuronide (delta mass: 61.0426 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345171 SCANS=23632 57.033501 328.0 59.012901 754.0 68.381599 263.0 68.994797 351.0 71.013 458.0 72.992203 734.0 73.028503 999.0 75.007797 394.0 78.0532 236.0 81.033501 452.0 83.0494 286.0 85.028702 498.0 87.0075 490.0 87.0438 328.0 89.023499 294.0 97.028503 449.0 99.007698 475.0 99.044502 279.0 101.023499 368.0 109.028503 340.0 111.044296 572.0 113.0233 474.0 121.066299 287.0 123.044601 397.0 126.019096 306.0 137.060303 404.0 149.059692 413.0 163.076004 273.0 168.063995 248.0 207.068604 297.0 225.800003 317.0 225.822205 580.0 474.461304 264.0 537.22168 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345172 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 170.0744 Da; putative annotation: N/A; putative formula: C5H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345172 SCANS=23633 59.013 618.0 71.013 450.0 72.992104 999.0 73.028603 973.0 75.007797 549.0 80.915901 195.0 81.033699 235.0 83.012901 189.0 83.049202 278.0 85.028801 309.0 87.007797 571.0 87.044197 308.0 95.049301 298.0 97.0289 398.0 99.007797 468.0 101.023399 377.0 107.048897 246.0 109.028702 322.0 109.065498 276.0 111.008102 239.0 111.044403 384.0 113.023499 309.0 116.927902 458.0 123.043999 334.0 125.023399 206.0 125.060303 304.0 127.039803 212.0 127.870003 219.0 129.0186 231.0 135.044998 203.0 135.081299 197.0 137.060303 435.0 139.039795 272.0 145.0504 222.0 149.059692 270.0 151.075195 205.0 160.841904 502.0 161.059296 198.0 162.838898 317.0 163.076599 279.0 177.091095 203.0 181.050095 196.0 187.074799 227.0 191.071701 208.0 201.090897 236.0 217.086594 268.0 225.710907 237.0 225.731903 231.0 231.102493 193.0 527.191711 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345173 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 220.1102 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345173 SCANS=23634 57.033699 196.0 59.012798 566.0 71.012901 316.0 72.991997 746.0 73.028297 707.0 75.007797 563.0 81.0336 234.0 83.048798 196.0 85.028603 450.0 87.007797 478.0 87.043999 242.0 89.0233 192.0 97.028603 473.0 99.008202 181.0 99.044296 296.0 101.023399 273.0 107.0495 221.0 109.028702 325.0 111.008499 175.0 111.044403 337.0 113.023903 267.0 113.060204 174.0 115.039299 294.0 121.065399 238.0 123.044403 372.0 125.023499 276.0 125.060097 271.0 127.039497 178.0 137.059906 332.0 139.039597 326.0 141.054993 274.0 149.059906 218.0 151.076202 205.0 153.055099 202.0 161.059402 243.0 163.076508 215.0 165.054306 281.0 177.056396 178.0 179.070999 214.0 183.064896 178.0 191.071503 207.0 193.048904 217.0 205.086594 177.0 219.107498 999.0 233.118195 178.0 303.156586 259.0 401.165009 226.0 409.149414 299.0 427.131287 174.0 445.163208 940.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345174 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345174 SCANS=23635 57.0345 44.0 59.013802 154.0 69.034599 60.0 71.013901 153.0 72.993202 88.0 73.029503 105.0 75.008904 48.0 78.959297 44.0 80.965302 57.0 81.034698 39.0 83.013901 65.0 85.029602 203.0 87.008904 842.0 96.960197 261.0 97.029602 118.0 99.008797 52.0 99.045303 39.0 101.024498 108.0 109.029701 70.0 111.008904 113.0 111.045197 80.0 113.024498 131.0 115.040199 62.0 121.029503 38.0 125.024597 70.0 127.0401 61.0 128.0354 58.0 129.019501 157.0 139.0401 65.0 141.019608 39.0 143.035202 196.0 153.056 44.0 157.050903 39.0 171.030106 39.0 171.066498 43.0 189.020004 106.0 189.056198 41.0 189.0672 83.0 189.103699 76.0 190.087601 78.0 215.082794 44.0 231.087799 216.0 233.093002 190.0 233.129501 96.0 245.0672 98.0 277.059296 120.0 277.094696 999.0 277.119293 193.0 277.131012 128.0 277.17981 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345175 PEPMASS=1313.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 1134.3755 Da; putative annotation: N/A; putative formula: C48H66N2O29) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345175 SCANS=23636 59.014099 61.0 60.575001 39.0 71.014099 248.0 73.029404 34.0 83.014297 49.0 85.0299 43.0 87.009003 58.0 89.024696 280.0 96.587898 30.0 101.024902 310.0 113.024803 260.0 115.252403 25.0 119.035599 160.0 125.024902 144.0 131.035294 139.0 143.035202 148.0 158.745499 25.0 161.046097 317.0 179.056793 480.0 221.067596 591.0 263.078308 175.0 305.089386 54.0 323.099609 90.0 341.111908 148.0 365.110901 55.0 383.120392 999.0 485.144409 31.0 503.16391 58.0 527.163818 79.0 540.96167 28.0 545.174377 694.0 647.206116 124.0 665.220581 91.0 689.215271 94.0 707.227478 624.0 809.257629 65.0 851.263916 70.0 869.280823 558.0 1031.337036 256.0 1193.367554 46.0 1243.283813 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345176 PEPMASS=276.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Thr (delta mass: 57.0205 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_04:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345176 SCANS=23637 51.0327 38.0 56.0816 45.0 56.535702 39.0 60.922699 53.0 74.0233 451.0 85.039299 79.0 87.054802 178.0 91.917397 42.0 113.034302 58.0 118.049599 49.0 127.223297 42.0 132.0952 43.0 144.076096 438.0 150.299103 46.0 157.060806 176.0 162.274704 58.0 170.092896 68.0 188.066498 733.0 232.092697 999.0 276.11969 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345177 PEPMASS=326.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Nov_m22:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345177 SCANS=23638 59.008701 39.0 70.033501 13.0 70.0373 25.0 71.008499 29.0 72.003601 92.0 73.024498 34.0 74.019699 28.0 78.954803 224.0 78.959099 11.0 79.953003 78.0 80.961304 62.0 85.026199 16.0 87.005898 36.0 88.037804 12.0 89.021698 11.0 96.959099 54.0 96.968697 192.0 101.023598 128.0 111.019096 13.0 113.070702 11.0 114.018402 12.0 114.055 28.0 116.0709 11.0 124.006401 192.0 128.034805 10.0 129.018707 11.0 130.086594 28.0 135.030197 47.0 138.979004 14.0 144.080795 10.0 147.044403 256.0 148.047501 34.0 149.046204 17.0 149.060303 12.0 150.030594 11.0 160.961395 34.0 164.070999 999.0 165.0746 84.0 195.043793 15.0 206.082397 29.0 208.063995 17.0 236.092194 59.0 244.130707 11.0 248.093903 11.0 258.145111 46.0 259.021912 45.0 267.071198 11.0 283.243195 16.0 325.108612 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345178 PEPMASS=852.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 673.636 Da; putative annotation: N/A; putative formula: C44H83NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SFG-WM_n:scan:6960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345178 SCANS=23639 78.958099 28.0 83.012802 41.0 85.028297 98.0 88.0392 47.0 89.023399 999.0 95.012604 69.0 101.023399 813.0 101.030998 43.0 107.165298 23.0 108.576103 23.0 113.023399 382.0 119.033798 215.0 131.034103 42.0 143.033707 46.0 161.043396 31.0 168.042496 55.0 239.237701 85.0 280.263611 258.0 290.247101 28.0 291.410614 28.0 297.279297 139.0 305.043488 80.0 308.256805 69.0 363.363403 191.0 391.352905 33.0 393.373596 49.0 409.365906 85.0 434.398712 96.0 672.628174 336.0 690.637024 79.0 714.991211 30.0 834.660828 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345179 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 126.4374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S068:scan:32974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345179 SCANS=23640 119.050697 102.0 130.962097 120.0 132.975403 121.0 161.0065 89.0 163.026794 299.0 187.026398 128.0 190.039902 32.0 191.056 999.0 266.974091 38.0 317.233795 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345180 PEPMASS=535.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 366.3139 Da; putative annotation: N/A; putative formula: C23H42O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F4_neg:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345180 SCANS=23641 57.033501 110.0 59.012901 87.0 61.987301 51.0 68.994904 69.0 71.012901 70.0 73.028503 65.0 83.049202 65.0 85.028397 70.0 85.064796 43.0 87.044296 68.0 97.0653 51.0 99.044197 71.0 109.028603 43.0 111.044197 56.0 112.984497 131.0 121.028603 80.0 123.0438 60.0 125.060097 49.0 135.044205 74.0 136.016006 86.0 145.028503 157.0 149.059998 84.0 151.039093 265.0 152.042801 40.0 160.052505 45.0 161.023804 92.0 161.060196 85.0 162.031296 93.0 163.039001 104.0 175.039001 93.0 176.0466 51.0 177.054901 104.0 179.034897 76.0 189.054398 46.0 190.062805 107.0 191.070602 83.0 217.161499 219.0 303.293213 49.0 327.125092 57.0 331.194092 49.0 333.209808 54.0 335.222595 87.0 349.202911 42.0 357.133911 69.0 367.213104 46.0 489.360107 999.0 490.362915 427.0 491.361298 72.0 505.188599 42.0 535.348022 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345181 PEPMASS=392.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin - 30.0 eV (delta mass: 24.9913 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060119:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345181 SCANS=23642 106.885201 16.0 112.040298 189.0 130.050903 79.0 131.3927 16.0 131.440704 19.0 131.455795 57.0 131.462097 38.0 131.468597 49.0 131.472305 48.0 131.4776 50.0 131.483902 78.0 131.492706 43.0 131.504593 28.0 131.5159 27.0 131.529404 18.0 131.542404 19.0 131.556107 17.0 133.014008 27.0 155.045807 83.0 156.030106 54.0 173.056503 68.0 174.040497 352.0 174.055695 37.0 181.025299 88.0 186.753098 16.0 198.651703 16.0 199.035706 126.0 200.019699 205.0 211.794403 16.0 216.0896 25.0 217.046204 999.0 235.056396 158.0 244.084106 18.0 268.108398 45.0 269.092804 145.0 270.088013 42.0 286.118408 31.0 287.10321 204.0 288.097107 81.0 305.113708 663.0 312.097595 38.0 330.109314 65.0 331.092804 113.0 332.074188 20.0 348.118896 61.0 349.103302 717.0 359.110992 19.0 374.098999 61.0 374.141907 20.0 375.082397 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345182 PEPMASS=437.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 110.0369 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345182 SCANS=23643 57.589901 33.0 72.4935 32.0 77.907898 29.0 80.1409 31.0 80.248596 30.0 92.410698 32.0 96.173103 35.0 96.749702 36.0 109.028198 409.0 110.948799 39.0 114.326401 32.0 120.938202 49.0 121.028 236.0 154.333694 38.0 164.927597 186.0 169.7789 33.0 232.914795 44.0 235.060806 89.0 257.080505 62.0 284.633606 34.0 286.076202 39.0 294.416809 33.0 315.123901 999.0 368.089386 66.0 437.160309 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345183 PEPMASS=389.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 152.084 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345183 SCANS=23644 57.033501 184.0 59.012798 402.0 61.036098 133.0 64.747704 141.0 69.033897 204.0 71.012802 322.0 72.7369 145.0 72.992104 734.0 73.028503 402.0 75.007599 456.0 76.744499 130.0 80.963997 406.0 83.048897 213.0 85.028 271.0 87.007797 716.0 89.023399 185.0 95.049301 223.0 96.032898 124.0 97.028198 269.0 99.007797 207.0 99.043999 347.0 101.023499 166.0 107.0494 189.0 109.064796 170.0 111.006798 168.0 111.044296 218.0 113.023003 271.0 119.003799 144.0 121.064499 155.0 123.080704 160.0 125.023399 186.0 125.059898 288.0 127.038803 448.0 127.0755 145.0 131.034393 167.0 141.055405 144.0 151.038895 234.0 151.076004 245.0 165.054199 190.0 167.070404 199.0 179.070099 223.0 180.623505 142.0 251.092407 171.0 345.146912 198.0 353.126709 361.0 371.135803 227.0 373.696503 135.0 389.144592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345184 PEPMASS=478.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 303.1835 Da; putative annotation: N/A; putative formula: C18H25NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:6050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345184 SCANS=23645 56.999001 94.0 59.012501 186.0 71.012604 136.0 75.007301 111.0 84.020203 93.0 85.028 343.0 87.007103 96.0 91.804199 122.0 92.752899 94.0 113.023003 297.0 204.5047 121.0 302.175903 999.0 354.494995 108.0 478.206604 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345185 PEPMASS=775.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-671,667 (delta mass: 388.22 Da; putative annotation: N/A; putative formula: C20H37O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345185 SCANS=23646 151.0392 77.0 179.034195 112.0 180.041702 116.0 212.032806 15.0 387.217194 999.0 388.221588 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345186 PEPMASS=1136.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 957.669 Da; putative annotation: N/A; putative formula: C57H79N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:7562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345186 SCANS=23647 83.012497 59.0 84.044197 39.0 85.028198 268.0 87.032303 41.0 88.562401 38.0 89.023102 707.0 92.926697 140.0 95.012497 87.0 101.023201 999.0 102.3283 35.0 113.0233 889.0 119.033997 367.0 123.677803 41.0 131.034195 488.0 141.036499 34.0 143.034393 73.0 146.373001 43.0 149.0448 220.0 160.060699 37.0 161.044998 216.0 179.055695 77.0 191.055695 581.0 221.066498 91.0 233.066803 171.0 257.074188 42.0 285.7435 36.0 309.279999 84.0 318.878906 36.0 334.311615 191.0 353.109009 56.0 359.333191 40.0 376.322388 38.0 429.238495 48.0 644.598877 251.0 740.565979 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345187 PEPMASS=1410.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1102.7413 Da; putative annotation: N/A; putative formula: C77H98O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-GM_n:scan:4676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345187 SCANS=23648 87.007896 790.0 89.023399 173.0 100.039597 121.0 101.023399 162.0 113.023499 145.0 119.034302 65.0 126.054802 65.0 142.050201 91.0 143.033798 59.0 221.428802 60.0 262.091095 86.0 290.087708 999.0 291.096405 63.0 305.034912 126.0 450.717407 66.0 592.566772 91.0 789.82843 58.0 840.18573 57.0 1027.449341 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345188 PEPMASS=602.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 409.2344 Da; putative annotation: N/A; putative formula: C17H36N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345188 SCANS=23649 89.023804 175.0 99.0075 196.0 103.012497 198.0 113.024902 115.0 119.038597 145.0 131.036804 94.0 145.053101 141.0 151.688797 67.0 157.015503 129.0 163.058807 188.0 163.080597 177.0 192.665298 94.0 192.692795 82.0 192.771606 63.0 193.036407 999.0 205.065094 432.0 228.5215 93.0 231.110001 109.0 247.087601 129.0 263.071686 108.0 273.104095 216.0 291.108185 119.0 376.984985 98.0 383.239685 78.0 455.288788 86.0 455.326691 217.0 469.354706 203.0 473.066498 157.0 497.325195 246.0 520.992981 47.0 525.193909 83.0 525.280701 55.0 549.251892 98.0 555.247375 47.0 573.951294 602.0 579.257507 171.0 579.756104 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345189 PEPMASS=652.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 459.2377 Da; putative annotation: N/A; putative formula: C25H37N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345189 SCANS=23650 75.271202 93.0 101.022797 313.0 103.010201 311.0 131.029602 143.0 145.045593 103.0 175.024994 98.0 193.0354 999.0 259.098602 86.0 339.024292 161.0 439.318909 281.0 652.293579 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345190 PEPMASS=225.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00118 Harman (delta mass: 43.9305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_3-neg:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345190 SCANS=23651 87.074997 12.0 111.183601 16.0 112.0877 11.0 123.074303 21.0 125.261497 21.0 126.846802 13.0 128.993698 28.0 136.895996 51.0 150.899399 39.0 152.161301 11.0 153.106506 15.0 155.031204 10.0 163.141098 54.0 164.025803 11.0 165.2388 31.0 166.026306 11.0 167.082306 22.0 169.296707 35.0 179.124405 54.0 180.119202 59.0 181.079895 999.0 182.047897 62.0 183.084503 21.0 185.796906 25.0 195.197601 17.0 196.043106 29.0 197.200394 53.0 202.276596 70.0 203.207108 10.0 204.0159 23.0 206.070801 21.0 207.167892 241.0 208.970505 501.0 209.955704 74.0 210.819794 41.0 216.046204 32.0 218.2836 11.0 224.106506 51.0 225.179306 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345191 PEPMASS=189.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 23.9957 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345191 SCANS=23652 36.249802 154.0 39.1371 75.0 40.019199 275.0 41.998501 495.0 43.018501 312.0 49.455502 42.0 55.425301 42.0 58.250401 150.0 88.004501 75.0 88.329498 75.0 89.014297 225.0 92.013802 142.0 96.011597 42.0 96.034599 204.0 99.009697 670.0 99.925797 196.0 101.0261 183.0 101.624603 54.0 102.034698 158.0 105.033897 146.0 106.198303 62.0 109.042702 325.0 109.370201 208.0 111.055801 212.0 111.169197 154.0 111.325996 112.0 111.390503 71.0 112.043404 175.0 114.010696 999.0 114.097603 75.0 114.799004 92.0 116.655899 75.0 119.210602 54.0 126.904404 271.0 129.019104 770.0 130.024597 162.0 137.727707 75.0 143.048798 529.0 144.556198 50.0 146.026398 183.0 146.154099 58.0 147.032501 358.0 155.048401 241.0 160.039703 191.0 160.210693 71.0 164.037399 112.0 174.015793 483.0 174.332397 58.0 174.417603 71.0 188.037796 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345192 PEPMASS=585.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 326.3112 Da; putative annotation: N/A; putative formula: C20H42N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048163TP72_2Philic_P3b8_01_14241:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345192 SCANS=23653 78.959 286.0 96.958702 55.0 96.969803 60.0 114.935097 42.0 119.017097 98.0 124.007202 142.0 128.044205 93.0 150.979095 63.0 152.994995 82.0 171.008804 44.0 201.996399 43.0 207.657196 69.0 223.003998 47.0 227.110596 47.0 241.012497 999.0 241.098495 42.0 242.015396 201.0 242.161301 33.0 258.089813 48.0 259.023804 68.0 259.0625 44.0 260.157593 41.0 261.684814 30.0 267.233887 38.0 269.248596 474.0 269.553894 32.0 271.075989 50.0 276.172302 33.0 282.059204 32.0 293.178009 56.0 315.048004 110.0 346.177704 54.0 365.613312 51.0 403.262299 209.0 404.2659 29.0 405.279114 215.0 405.707001 41.0 406.284912 85.0 408.28949 45.0 421.272888 42.0 421.3125 71.0 423.294189 73.0 459.918793 43.0 540.273193 48.0 565.309326 68.0 583.142273 37.0 583.336121 103.0 584.344971 33.0 585.303589 92.0 585.346191 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345193 PEPMASS=791.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 598.2478 Da; putative annotation: N/A; putative formula: C24H42N10S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345193 SCANS=23654 55.017799 263.0 58.004799 180.0 59.012798 678.0 60.503899 149.0 65.323196 128.0 71.012802 365.0 71.096199 137.0 73.028397 541.0 79.017799 528.0 83.012703 999.0 85.028198 160.0 85.999802 207.0 95.012703 257.0 97.028198 507.0 99.007301 593.0 101.0233 409.0 113.023102 142.0 115.039101 619.0 124.0159 215.0 125.023201 588.0 127.039101 211.0 133.049896 199.0 133.737305 147.0 139.038895 424.0 142.025208 132.0 157.049698 227.0 165.847504 138.0 171.005905 160.0 171.065201 227.0 175.060196 930.0 189.075806 288.0 219.049103 147.0 249.097 163.0 303.158508 393.0 365.145386 679.0 383.373108 173.0 393.614197 130.0 434.096191 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345194 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 234.1855 Da; putative annotation: N/A; putative formula: C13H22N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_9a_NEG:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345194 SCANS=23655 57.0336 209.0 59.012798 440.0 71.012802 140.0 71.049202 86.0 72.992302 136.0 73.028503 342.0 78.917801 110.0 78.958 999.0 79.0541 82.0 79.956497 265.0 80.915703 112.0 80.964203 294.0 81.033699 81.0 83.0495 147.0 85.028503 166.0 87.007797 241.0 87.044098 108.0 96.9589 524.0 96.968597 210.0 97.028397 146.0 97.064697 142.0 99.007797 111.0 99.044098 106.0 101.023201 95.0 109.065002 160.0 111.0075 91.0 111.0439 123.0 113.023499 95.0 113.059502 98.0 116.927399 95.0 121.065002 124.0 123.044197 93.0 123.080597 107.0 126.904297 125.0 135.0811 90.0 147.081299 94.0 163.076004 107.0 177.091003 105.0 179.071793 99.0 193.123795 90.0 205.121994 109.0 218.727493 449.0 218.754105 131.0 241.002197 278.0 243.175797 96.0 303.156799 131.0 405.230103 179.0 417.19281 83.0 449.258514 90.0 493.205688 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345195 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 90.1234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_097:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345195 SCANS=23656 55.1684 226.0 57.0336 549.0 59.012798 999.0 61.5672 212.0 70.236397 253.0 71.012398 469.0 72.991699 662.0 73.028198 442.0 83.048897 299.0 85.028099 455.0 87.008003 681.0 97.027496 290.0 99.007103 334.0 101.024002 288.0 107.1241 268.0 113.023804 376.0 115.038498 270.0 116.926804 298.0 121.065002 260.0 123.043404 320.0 149.059006 333.0 159.080002 325.0 161.0914 315.0 174.991501 252.0 175.111893 470.0 177.091507 454.0 185.096497 477.0 203.106598 463.0 209.933502 264.0 229.124802 348.0 397.123993 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345196 PEPMASS=226.927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 47.8711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Nov_m2:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345196 SCANS=23657 59.008598 100.0 68.989998 34.0 71.0084 117.0 73.024803 28.0 74.0196 39.0 78.954803 856.0 79.953003 23.0 83.009804 24.0 83.611397 19.0 85.026199 26.0 87.006104 300.0 89.021599 402.0 90.025101 20.0 92.994301 21.0 96.968697 118.0 97.028397 29.0 99.007797 77.0 99.924896 25.0 100.013 20.0 101.023499 26.0 112.984901 35.0 114.054901 89.0 116.070801 20.0 117.018501 28.0 125.023499 33.0 126.001099 92.0 130.086105 21.0 130.982803 32.0 136.931396 490.0 137.059998 23.0 142.992004 37.0 152.916595 169.0 156.892807 23.0 157.010605 40.0 158.081497 76.0 158.977402 25.0 161.044495 263.0 162.998398 23.0 164.926193 526.0 168.042603 80.0 179.055603 999.0 180.059097 120.0 180.910507 164.0 180.921906 245.0 181.071594 38.0 208.106796 20.0 208.916199 34.0 211.133301 22.0 226.926102 26.0 227.1409 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345197 PEPMASS=530.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 189.0408 Da; putative annotation: N/A; putative formula: C10H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345197 SCANS=23658 89.023003 23.0 144.046295 28.0 162.056595 72.0 188.035095 126.0 206.045502 344.0 207.049103 15.0 230.055298 20.0 248.055099 159.0 260.057098 11.0 278.064789 44.0 278.075806 28.0 306.080505 17.0 308.06839 26.0 308.078888 38.0 350.085114 19.0 368.101288 435.0 369.116913 57.0 410.114014 255.0 410.142212 20.0 440.116913 84.0 470.136292 94.0 528.450012 23.0 530.154785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345198 PEPMASS=276.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345198 SCANS=23659 54.606998 82.0 58.028999 378.0 59.012798 217.0 71.013 332.0 72.044296 114.0 72.992401 568.0 73.028397 202.0 75.007698 129.0 83.012703 133.0 85.028702 143.0 87.008102 178.0 89.0233 286.0 89.0849 101.0 93.033401 128.0 96.044701 218.0 98.0242 101.0 98.060204 167.0 100.039597 507.0 106.221703 123.0 108.766403 97.0 110.060402 296.0 112.039597 164.0 114.054901 815.0 124.039497 294.0 126.055099 436.0 128.070801 209.0 138.055496 425.0 139.244095 103.0 140.071396 204.0 142.050201 877.0 152.070801 163.0 154.050293 146.0 154.087097 145.0 156.066498 180.0 164.071701 270.0 170.082001 155.0 184.096497 137.0 186.076706 429.0 214.108902 218.0 216.086899 175.0 219.757004 707.0 230.103699 244.0 232.117493 694.0 258.0979 747.0 276.109802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345199 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_A8_439:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345199 SCANS=23660 54.957001 80.0 55.018101 79.0 57.033699 316.0 59.013 999.0 65.806198 79.0 69.034103 119.0 69.782501 76.0 71.0131 111.0 71.144096 77.0 83.0495 717.0 85.028999 240.0 85.065201 129.0 87.044701 139.0 87.493401 100.0 95.049896 257.0 101.024101 224.0 107.200401 86.0 109.067101 125.0 114.935997 402.0 116.934402 194.0 117.2173 85.0 125.899498 142.0 133.429993 94.0 137.060394 405.0 138.067902 157.0 153.0923 149.0 176.950195 121.0 184.227295 86.0 214.832794 152.0 215.092697 925.0 215.111801 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345200 PEPMASS=411.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 236.0415 Da; putative annotation: N/A; putative formula: C14H8N2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_90NEG:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345200 SCANS=23661 55.126598 23.0 58.033401 20.0 60.378799 17.0 61.988899 118.0 66.978996 19.0 71.014503 32.0 72.993698 23.0 75.009399 77.0 85.030296 451.0 87.009598 58.0 89.025101 29.0 95.014801 230.0 99.009804 114.0 105.992302 18.0 107.038696 33.0 113.021004 49.0 113.025597 999.0 114.192101 20.0 115.004898 41.0 117.0205 65.0 129.020905 72.0 149.049805 60.0 150.057602 874.0 151.913193 19.0 155.563599 19.0 164.073196 23.0 167.435898 18.0 172.039902 28.0 174.752701 18.0 175.026596 210.0 188.2453 17.0 189.000107 18.0 192.068695 26.0 197.996399 21.0 262.910614 22.0 326.091888 796.0 348.073914 842.0 365.049988 75.0 411.070404 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345201 PEPMASS=521.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 221.2007 Da; putative annotation: N/A; putative formula: C12H23N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301323_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_3_Neg:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345201 SCANS=23662 57.033501 275.0 59.012901 492.0 71.013 112.0 71.049202 93.0 72.992104 178.0 73.028503 278.0 75.007797 93.0 78.917702 385.0 78.958199 94.0 79.956398 329.0 80.915703 324.0 80.964203 469.0 83.0494 122.0 85.028503 282.0 87.007698 173.0 95.049301 196.0 96.959198 999.0 97.028801 161.0 97.064697 107.0 99.007896 106.0 99.044403 153.0 101.023598 130.0 109.0289 97.0 109.0653 135.0 111.008003 151.0 111.0439 154.0 111.080299 116.0 113.0233 98.0 113.0597 124.0 116.927902 228.0 121.065102 115.0 123.080498 123.0 125.059898 155.0 125.096397 100.0 126.904198 352.0 127.039902 96.0 135.080505 142.0 137.096802 100.0 139.074997 97.0 147.080902 103.0 151.075302 141.0 163.075607 139.0 177.055206 101.0 189.090897 107.0 220.192993 360.0 245.156097 126.0 311.589691 94.0 459.233398 135.0 477.273712 163.0 521.267517 641.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345202 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 254.0586 Da; putative annotation: naringenin CollisionEnergy:102040; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345202 SCANS=23663 50.069599 25.0 57.033199 74.0 59.0126 276.0 59.410801 30.0 65.0019 33.0 66.497902 33.0 71.012497 257.0 72.9916 62.0 73.028 28.0 74.353798 27.0 75.007401 232.0 83.012497 81.0 85.028 596.0 87.007401 144.0 89.023003 73.0 91.791603 49.0 93.033203 87.0 95.012497 103.0 98.954697 36.0 99.007401 180.0 103.002098 42.0 107.012604 103.0 113.023003 701.0 115.002197 50.0 117.018501 55.0 119.048798 412.0 125.023399 42.0 128.813202 31.0 129.017502 35.0 135.0439 693.0 151.002502 887.0 175.023804 57.0 177.018707 86.0 204.114594 126.0 205.122299 61.0 227.071106 59.0 248.105499 81.0 271.038605 25.0 271.06189 999.0 271.09549 474.0 289.109497 42.0 385.126801 41.0 440.827087 38.0 447.128906 996.0 447.183289 39.0 447.229797 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345203 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 162.0313 Da; putative annotation: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345203 SCANS=23664 50.895199 23.0 57.452702 24.0 59.012501 60.0 61.986801 27.0 62.028599 24.0 64.146301 21.0 65.677299 24.0 69.442802 22.0 69.6101 23.0 71.012497 67.0 72.9916 38.0 74.023499 25.0 75.158699 23.0 78.957497 107.0 89.023003 58.0 91.801903 71.0 96.958504 28.0 96.968201 354.0 101.022903 45.0 109.027702 26.0 113.0233 41.0 113.033997 27.0 116.925797 28.0 117.033501 54.0 119.0336 26.0 121.510201 27.0 127.049896 24.0 128.034195 32.0 133.028107 44.0 135.0439 492.0 152.396698 24.0 161.023193 462.0 167.701096 25.0 177.055206 35.0 179.022202 16.0 179.033905 999.0 179.050293 38.0 193.048401 28.0 203.034302 59.0 221.044998 34.0 229.642807 27.0 279.699585 24.0 281.066895 31.0 321.859589 27.0 341.087585 80.0 409.226501 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345204 PEPMASS=321.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 110.0152 Da; putative annotation: N/A; putative formula: C9H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S3_W1:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345204 SCANS=23665 59.014599 999.0 71.013702 704.0 83.050201 339.0 89.025398 351.0 91.058998 177.0 101.032204 747.0 113.061203 593.0 115.023598 199.0 127.022202 628.0 127.0411 209.0 145.032196 671.0 154.050003 461.0 154.983002 925.0 156.990295 698.0 165.056702 239.0 321.104187 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345205 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 234.1257 Da; putative annotation: N/A; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345205 SCANS=23666 57.033699 326.0 59.012901 779.0 71.012802 266.0 72.991997 623.0 73.028397 635.0 75.008003 240.0 85.028503 390.0 87.007797 549.0 87.044296 255.0 95.049202 254.0 97.028503 366.0 99.044098 295.0 109.028397 268.0 109.064903 256.0 111.044296 371.0 113.023499 336.0 113.059898 226.0 121.064796 245.0 123.044403 296.0 135.044296 250.0 135.080597 225.0 137.060196 385.0 141.055405 245.0 149.059799 232.0 151.075897 305.0 153.054794 208.0 163.075394 283.0 187.075806 298.0 189.091995 299.0 191.071198 247.0 201.091095 212.0 203.106201 246.0 215.107407 240.0 217.087296 219.0 217.122498 226.0 219.102097 297.0 219.185303 712.0 229.123199 279.0 231.102493 281.0 233.117905 239.0 245.117294 217.0 247.134796 285.0 261.113708 213.0 273.114288 219.0 273.149597 234.0 303.16391 208.0 365.1633 532.0 393.161407 216.0 411.127014 708.0 411.175598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345206 PEPMASS=453.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 274.011 Da; putative annotation: N/A; putative formula: C8H11N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:6985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345206 SCANS=23667 59.013 160.0 71.0131 169.0 73.028801 96.0 81.8881 40.0 85.028999 57.0 87.008102 44.0 89.023903 324.0 91.913696 69.0 97.029099 67.0 101.024101 999.0 101.060799 42.0 113.024399 127.0 119.034897 94.0 123.008698 144.0 124.016403 174.0 125.0243 540.0 131.034897 43.0 131.071396 137.0 134.942795 43.0 139.039795 131.0 143.034607 63.0 151.003403 129.0 161.045502 63.0 168.006302 87.0 169.014008 658.0 175.0401 46.0 179.034897 41.0 179.056 55.0 183.029907 125.0 189.018799 60.0 190.027298 53.0 191.034607 89.0 203.034698 70.0 217.014297 90.0 221.225296 46.0 238.394806 49.0 245.009201 96.0 247.024704 698.0 248.028305 85.0 249.040604 84.0 259.023804 43.0 273.003815 396.0 274.008209 91.0 275.019897 168.0 291.014801 158.0 300.99881 147.0 326.564087 40.0 384.61731 44.0 425.882202 45.0 453.102112 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345207 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 132.0418 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:10749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345207 SCANS=23668 55.017899 10.0 59.013 206.0 71.0131 123.0 73.028801 33.0 83.049698 21.0 85.028999 35.0 89.023903 184.0 90.027397 13.0 91.914803 12.0 101.024101 39.0 108.0215 58.0 121.029404 30.0 122.036903 42.0 123.044998 18.0 137.060501 10.0 174.955902 96.0 176.922195 13.0 189.091599 10.0 205.087097 22.0 227.069 10.0 242.943298 18.0 295.023987 22.0 296.031311 11.0 297.149414 254.0 297.1651 18.0 298.152588 63.0 300.0271 23.0 301.035004 38.0 302.037994 11.0 311.128998 25.0 312.133392 13.0 315.160095 827.0 316.145203 13.0 316.163391 225.0 317.166199 13.0 327.21759 19.0 333.111206 25.0 447.071503 31.0 447.201904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345208 PEPMASS=430.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 269.1627 Da; putative annotation: N/A; putative formula: C14H23NO4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H10:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345208 SCANS=23669 50.317699 283.0 53.736 266.0 59.0131 999.0 66.410004 296.0 71.013496 584.0 73.029099 448.0 84.754997 358.0 85.028999 464.0 87.542 378.0 99.044899 433.0 101.024498 753.0 105.375999 345.0 108.621803 312.0 128.179703 352.0 130.613998 400.0 161.045105 383.0 172.107697 398.0 387.202789 600.0 430.209686 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345209 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345209 SCANS=23670 57.033501 455.0 59.012699 960.0 69.033203 241.0 71.012901 392.0 72.991997 999.0 73.028297 936.0 75.0075 524.0 80.915703 244.0 83.049202 396.0 85.028297 643.0 87.007698 741.0 87.044098 309.0 97.028297 659.0 99.043999 525.0 101.023598 431.0 109.028198 433.0 111.043503 409.0 112.984299 379.0 113.022903 286.0 113.0597 265.0 115.0392 278.0 116.928101 336.0 121.064796 322.0 123.0439 352.0 125.023201 310.0 125.058899 323.0 127.039001 300.0 137.059799 398.0 139.038895 243.0 149.060303 259.0 151.076096 305.0 160.841202 351.0 163.076096 333.0 165.055206 292.0 177.091705 246.0 191.070099 256.0 191.107803 255.0 193.085907 280.0 219.101898 348.0 231.102203 298.0 241.124207 299.0 243.1026 245.0 261.112305 280.0 285.116089 289.0 285.148499 265.0 287.127899 248.0 301.143799 252.0 303.126404 284.0 315.125885 245.0 421.190186 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345210 PEPMASS=305.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 126.1062 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345210 SCANS=23671 59.012798 677.0 71.012802 999.0 77.701599 180.0 87.007599 216.0 89.023399 820.0 91.930099 409.0 113.023201 759.0 115.874901 205.0 116.071198 226.0 121.076599 448.0 125.023399 291.0 130.668198 200.0 143.034607 508.0 155.0336 302.0 161.045197 960.0 185.0448 242.0 193.742798 237.0 201.021194 321.0 215.129898 745.0 237.061401 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345211 PEPMASS=376.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 199.0842 Da; putative annotation: N/A; putative formula: C9H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345211 SCANS=23672 59.012699 272.0 65.328499 57.0 67.799004 68.0 71.012703 155.0 72.991798 68.0 73.028099 71.0 74.023499 87.0 80.0942 66.0 85.028198 81.0 89.023201 270.0 99.0075 143.0 101.023598 82.0 113.022903 74.0 126.959 62.0 128.0345 150.0 129.018204 269.0 146.200897 67.0 152.106705 182.0 154.086105 88.0 164.037598 91.0 166.033905 81.0 170.081299 86.0 170.118195 128.0 177.039795 522.0 182.120102 80.0 198.076706 999.0 214.070206 78.0 221.537506 89.0 221.656494 63.0 230.505997 64.0 230.623001 66.0 266.151215 187.0 302.13501 116.0 358.145386 67.0 376.124786 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345212 PEPMASS=481.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 140.0588 Da; putative annotation: N/A; putative formula: C6H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345212 SCANS=23673 59.013199 95.0 59.013401 135.0 59.013599 117.0 71.013 196.0 71.013199 378.0 71.013496 561.0 71.013802 525.0 71.014099 326.0 71.014397 142.0 73.029404 80.0 80.037498 124.0 80.037804 177.0 80.0382 156.0 80.038498 95.0 82.016602 71.0 82.016998 115.0 82.017303 128.0 82.0177 88.0 89.023903 86.0 89.0243 133.0 89.024696 130.0 89.025101 82.0 95.060204 161.0 95.0606 412.0 95.061096 685.0 95.061501 818.0 95.061996 593.0 95.062401 327.0 95.062798 97.0 97.029198 82.0 97.029701 81.0 101.023399 93.0 101.023804 164.0 101.0243 220.0 101.024803 177.0 101.025299 104.0 112.027199 73.0 112.027802 95.0 112.028297 74.0 121.039902 117.0 121.040497 172.0 121.041199 158.0 121.041801 97.0 139.048904 140.0 139.049698 422.0 139.050507 742.0 139.0513 999.0 139.052002 811.0 139.052795 480.0 139.053604 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345213 PEPMASS=190.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 25.4995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345213 SCANS=23674 57.033501 90.0 57.033901 134.0 57.034302 124.0 57.034698 76.0 59.012402 59.0 59.012901 105.0 59.013302 138.0 59.013699 108.0 59.014198 62.0 71.012199 54.0 71.012802 101.0 71.013298 143.0 71.013901 125.0 71.014503 76.0 72.9925 58.0 72.993103 61.0 75.0075 105.0 75.008102 169.0 75.008797 176.0 75.009399 114.0 79.955101 129.0 79.955803 415.0 79.956398 737.0 79.9571 999.0 79.957802 816.0 79.958504 485.0 79.959198 178.0 85.028198 112.0 85.028999 177.0 85.029701 178.0 85.030502 115.0 85.031197 56.0 111.008003 65.0 111.009102 76.0 129.016403 86.0 129.017807 156.0 129.019104 216.0 129.020493 182.0 129.021896 109.0 146.044296 83.0 146.046005 104.0 146.047699 77.0 147.025208 75.0 147.026901 205.0 147.028595 346.0 147.030304 421.0 147.031998 309.0 147.033707 173.0 191.019806 69.0 191.022293 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345214 PEPMASS=271.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(6-Hydroxy-1,2-dihydro-5-acenaphthylenyl)ethanone (delta mass: 60.028 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:4486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345214 SCANS=23675 54.496498 70.0 56.148102 62.0 59.23 63.0 60.575001 59.0 75.442101 70.0 78.956001 120.0 80.3573 63.0 80.477997 66.0 81.416901 74.0 86.115898 68.0 95.0168 488.0 96.000603 234.0 96.959999 614.0 102.738403 84.0 102.812202 68.0 110.382301 68.0 112.047798 94.0 112.051598 539.0 114.056099 109.0 131.082397 457.0 156.041397 184.0 156.078094 483.0 166.377502 72.0 173.104401 254.0 184.011993 78.0 185.093002 253.0 187.616302 73.0 203.733994 76.0 210.088501 741.0 211.072403 999.0 227.114899 738.0 228.098801 95.0 229.083206 488.0 253.093597 172.0 271.104889 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345215 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_68:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345215 SCANS=23676 57.034 945.0 59.013199 999.0 71.013397 380.0 72.992599 904.0 73.029099 514.0 79.956902 446.0 80.964897 462.0 83.049698 280.0 85.029198 517.0 87.008202 740.0 87.045097 237.0 94.980797 269.0 95.049797 533.0 96.959801 329.0 97.029198 316.0 97.065399 322.0 99.045097 281.0 101.0243 307.0 107.049698 373.0 109.0653 382.0 111.044502 576.0 111.081398 254.0 113.023697 274.0 113.060501 252.0 121.065201 583.0 123.044601 329.0 123.0812 481.0 125.060799 426.0 132.503799 244.0 135.044998 261.0 135.080994 713.0 137.059906 547.0 137.096802 505.0 143.257904 226.0 144.285202 234.0 149.060806 320.0 151.076599 504.0 161.096405 311.0 163.076096 884.0 163.112503 786.0 181.123703 259.0 189.091797 514.0 198.782898 243.0 207.065704 276.0 207.102203 456.0 218.643906 225.0 225.112198 252.0 251.090393 328.0 269.104706 232.0 313.096008 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345216 PEPMASS=535.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 32.0316 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:3474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345216 SCANS=23677 54.544998 91.0 56.088699 86.0 59.012699 790.0 59.551201 83.0 61.289101 82.0 71.012703 334.0 79.844002 79.0 83.255699 92.0 89.023399 181.0 94.027702 87.0 95.950996 140.0 96.959 300.0 98.936096 83.0 99.147697 79.0 100.210197 75.0 101.023201 155.0 104.022301 102.0 104.0494 118.0 106.065102 106.0 108.044098 110.0 110.6577 81.0 113.023201 161.0 130.406906 82.0 132.044403 924.0 134.060104 718.0 139.692902 82.0 140.026794 78.0 159.368393 87.0 176.0345 138.0 190.050095 110.0 193.123199 89.0 197.902206 113.0 218.802399 89.0 222.704407 101.0 232.960205 78.0 241.111496 82.0 251.118195 117.0 255.113098 97.0 279.113098 428.0 285.845093 99.0 295.108185 130.0 299.717499 90.0 314.124512 116.0 323.103302 186.0 335.104095 91.0 394.032013 87.0 402.615387 88.0 458.269287 91.0 459.176514 336.0 503.166107 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345217 PEPMASS=383.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 218.0063 Da; putative annotation: N/A; putative formula: C7H6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0234_1:scan:4793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345217 SCANS=23678 52.704201 22.0 57.033298 98.0 57.654499 26.0 58.877499 23.0 59.0126 40.0 64.146301 28.0 66.046204 24.0 74.303703 28.0 74.863098 28.0 79.757103 27.0 82.829102 26.0 83.569901 25.0 85.028297 36.0 86.023598 31.0 99.0075 35.0 107.4356 29.0 114.018402 70.0 117.6446 29.0 129.013306 32.0 129.018295 331.0 147.029007 999.0 148.031998 27.0 176.722198 27.0 191.019104 439.0 191.996002 28.0 264.428406 26.0 310.582794 26.0 320.137299 27.0 352.052185 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345218 PEPMASS=332.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 17.054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_3-neg:scan:6687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345218 SCANS=23679 115.028198 32.0 126.994698 17.0 129.022598 20.0 143.053101 15.0 162.960999 21.0 165.030899 29.0 174.030807 20.0 185.189102 28.0 187.112 36.0 190.151306 18.0 197.142197 23.0 199.285599 18.0 202.101898 30.0 203.144196 37.0 227.273499 15.0 230.188705 25.0 231.098999 15.0 235.085495 22.0 241.097198 21.0 242.275101 24.0 247.130402 23.0 253.109406 86.0 254.244705 16.0 261.212097 33.0 262.295685 21.0 267.328003 18.0 271.095093 50.0 273.114288 65.0 274.125885 23.0 275.189087 100.0 279.151886 53.0 286.187988 35.0 287.18399 42.0 289.139709 113.0 290.195892 17.0 295.120392 28.0 296.196289 78.0 297.23291 176.0 299.138214 17.0 300.761108 19.0 303.218811 35.0 305.22821 88.0 311.053802 35.0 312.268097 24.0 313.316589 49.0 314.187988 361.0 315.162109 999.0 316.150208 60.0 323.773193 19.0 332.30719 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345219 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345219 SCANS=23680 59.012699 541.0 71.012901 419.0 75.0075 892.0 85.027901 533.0 87.0084 225.0 92.933701 174.0 97.150299 171.0 101.022003 235.0 102.947098 262.0 113.022697 905.0 131.033005 225.0 207.0495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345220 PEPMASS=517.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydrocurcumin (delta mass: 146.0218 Da; putative annotation: N/A; putative formula: C5H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_RA3_01_3149:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345220 SCANS=23681 137.021805 637.0 176.781097 444.0 177.058807 478.0 193.0513 788.0 222.910995 503.0 253.115005 435.0 337.141998 573.0 339.126709 579.0 367.117096 686.0 367.154785 999.0 369.108398 515.0 371.140991 585.0 381.135986 680.0 429.158691 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345221 PEPMASS=410.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val-Phe (delta mass: 17.9664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:7195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345221 SCANS=23682 99.020599 10.0 103.054398 13.0 127.0504 48.0 130.088501 10.0 147.0448 55.0 164.071503 181.0 165.055893 45.0 165.102997 22.0 166.083496 40.0 181.096603 21.0 199.179092 17.0 203.077698 18.0 208.108505 481.0 209.0952 118.0 219.149307 26.0 226.118103 103.0 231.112701 37.0 256.207001 15.0 287.131714 23.0 312.171814 22.0 330.183014 243.0 372.212402 28.0 372.974792 26.0 374.174805 999.0 410.115601 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345222 PEPMASS=415.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345222 SCANS=23683 51.897202 46.0 52.315399 47.0 55.433498 50.0 57.185398 47.0 57.250198 41.0 59.0131 75.0 65.981003 50.0 71.013298 339.0 73.028999 212.0 80.369598 54.0 85.029297 460.0 113.024498 128.0 121.812302 51.0 127.039703 286.0 129.019897 97.0 133.196106 65.0 135.875504 62.0 199.076996 59.0 211.076599 127.0 239.073105 59.0 243.067596 99.0 257.082886 206.0 265.039093 61.0 269.081787 412.0 270.091095 95.0 271.0979 231.0 283.099213 65.0 341.103302 514.0 343.118805 999.0 415.141815 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345223 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 272.142 Da; putative annotation: N/A; putative formula: C10H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:3622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345223 SCANS=23684 57.034199 698.0 59.013599 999.0 63.240799 169.0 71.014198 226.0 71.050003 187.0 72.992798 298.0 73.029297 626.0 83.050102 289.0 85.029198 169.0 87.009201 276.0 87.045197 227.0 96.959999 512.0 97.029297 181.0 97.065498 260.0 111.044403 213.0 111.241798 169.0 113.023804 200.0 115.040001 202.0 118.658699 162.0 121.701202 163.0 125.059898 182.0 126.905403 668.0 139.076004 231.0 241.166397 177.0 361.196808 262.0 405.190613 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345224 PEPMASS=325.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 54.0737 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Cal04_48hr_5_PLipid_065_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345224 SCANS=23685 151.104202 241.0 183.039093 318.0 236.877304 147.0 240.2565 697.0 242.921097 470.0 271.120087 999.0 272.179504 607.0 307.184387 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345225 PEPMASS=481.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 279.3389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:4896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345225 SCANS=23686 73.029404 19.0 73.170799 12.0 97.3246 12.0 127.871201 13.0 129.488403 13.0 145.694305 12.0 152.341507 14.0 202.068497 11.0 202.078705 999.0 203.082596 103.0 372.765411 13.0 423.386292 87.0 430.749512 13.0 463.4151 27.0 481.387299 14.0 481.425415 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345226 PEPMASS=347.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 18.0185 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345226 SCANS=23687 74.0243 48.0 112.0411 15.0 127.051201 89.0 128.036407 156.0 143.083298 11.0 145.095901 34.0 153.099304 11.0 159.076294 35.0 161.091599 596.0 184.073502 95.0 185.059402 107.0 195.083405 52.0 202.156097 26.0 210.120804 27.0 211.109406 40.0 226.113998 112.0 227.113007 42.0 228.138107 70.0 254.114395 385.0 272.124207 15.0 282.112488 133.0 299.128387 32.0 299.141693 80.0 312.122711 98.0 329.144714 999.0 347.158203 414.0 347.183289 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345227 PEPMASS=693.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 352.1354 Da; putative annotation: N/A; putative formula: C19H28S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_5_HILICneg:scan:13105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345227 SCANS=23688 55.074799 196.0 58.135799 193.0 59.013901 234.0 65.080498 220.0 89.0242 371.0 101.025597 302.0 113.026001 233.0 161.045303 252.0 172.682602 202.0 179.056107 259.0 244.343506 213.0 254.725601 210.0 369.145905 245.0 422.307404 194.0 440.462799 194.0 693.233521 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345228 PEPMASS=399.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 220.8353 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345228 SCANS=23689 57.030701 43.0 57.973801 677.0 59.009899 343.0 61.9851 50.0 68.997597 43.0 71.008301 151.0 72.016098 50.0 73.028603 50.0 83.010101 43.0 85.029999 201.0 85.6922 43.0 86.026901 101.0 87.008598 101.0 89.021797 765.0 90.023102 101.0 91.720497 43.0 97.026802 50.0 98.057999 43.0 99.006699 50.0 100.038498 101.0 101.020699 151.0 102.021797 50.0 112.050003 43.0 113.020599 999.0 113.866302 43.0 114.025299 252.0 115.036003 50.0 117.016098 43.0 119.0345 151.0 120.040901 101.0 141.014206 101.0 142.052505 101.0 143.024002 50.0 144.037598 43.0 148.589905 43.0 149.042496 50.0 150.0513 43.0 159.032196 50.0 160.029694 50.0 161.042892 101.0 162.041397 50.0 164.272797 43.0 164.427704 43.0 179.049606 329.0 180.062698 101.0 221.071106 50.0 226.067993 101.0 263.07959 43.0 293.078003 43.0 340.080597 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345229 PEPMASS=385.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 183.1148 Da; putative annotation: N/A; putative formula: C12H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345229 SCANS=23690 59.013901 17.0 64.497902 11.0 65.852997 12.0 73.029404 23.0 81.280899 11.0 82.694199 13.0 90.515503 13.0 95.050301 15.0 99.560898 14.0 122.367401 14.0 180.886703 13.0 202.078705 999.0 203.082306 138.0 214.3564 13.0 309.186493 19.0 341.176514 18.0 341.585297 14.0 349.166412 15.0 364.984192 18.0 367.191406 26.0 384.993408 24.0 385.170288 23.0 385.202087 337.0 385.233887 20.0 385.261108 49.0 385.292786 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345230 PEPMASS=801.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 298.0988 Da; putative annotation: N/A; putative formula: C13H18N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345230 SCANS=23691 59.0135 119.0 101.0252 104.0 143.031799 309.0 179.052094 450.0 341.111908 191.0 485.15921 342.0 503.158508 464.0 761.249817 927.0 761.575012 999.0 801.275024 146.0 801.314697 439.0 801.406921 586.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345231 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 20.0158 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E12_696:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345231 SCANS=23692 76.9692 18.0 78.965103 28.0 94.980202 36.0 96.975899 55.0 98.971497 39.0 100.967201 629.0 100.974098 11.0 118.9804 54.0 120.976097 15.0 120.996201 15.0 134.991898 16.0 144.996597 25.0 156.995895 15.0 175.006607 704.0 195.012802 664.0 215.019302 999.0 235.025497 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345232 PEPMASS=557.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 298.2784 Da; putative annotation: N/A; putative formula: C19H39P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345232 SCANS=23693 34.9692 123.0 39.289799 44.0 78.958702 612.0 79.262299 42.0 95.038399 117.0 96.923103 42.0 96.969597 176.0 124.007004 999.0 124.430199 89.0 125.218803 50.0 128.018997 67.0 134.985397 115.0 142.0616 54.0 152.9953 91.0 153.513901 87.0 165.980698 109.0 184.067093 48.0 239.202194 117.0 241.013107 947.0 241.219101 75.0 241.623093 44.0 241.744705 77.0 241.9953 42.0 242.203598 40.0 242.725204 42.0 254.981094 103.0 259.02121 212.0 271.003601 159.0 271.0737 48.0 343.196503 137.0 377.2453 222.0 377.377014 44.0 377.677887 54.0 378.089294 42.0 378.247803 349.0 378.415314 42.0 395.260315 83.0 396.009705 65.0 411.984802 46.0 452.963898 50.0 512.277222 61.0 513.132385 63.0 515.149902 57.0 515.257874 42.0 517.290283 81.0 556.061707 48.0 557.228088 46.0 557.311279 636.0 557.564026 59.0 557.765198 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345233 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G1:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345233 SCANS=23694 55.5564 73.0 56.248501 61.0 57.033699 112.0 59.011101 69.0 59.013302 748.0 65.025299 70.0 66.208099 85.0 73.028999 90.0 81.727303 71.0 83.049896 74.0 85.029099 102.0 87.0448 151.0 93.808098 76.0 97.029297 165.0 99.044998 75.0 115.040001 392.0 125.060204 82.0 127.076698 79.0 137.097 78.0 138.4879 76.0 153.093002 94.0 154.1978 79.0 165.554901 87.0 206.165207 93.0 227.130295 235.0 259.648193 82.0 265.830688 88.0 269.140686 103.0 272.472198 83.0 287.149902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345234 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 158.0004 Da; putative annotation: N/A; putative formula: C9H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345234 SCANS=23695 59.0126 206.0 60.0518 93.0 62.578602 100.0 64.586601 90.0 69.033501 111.0 71.012604 387.0 71.113701 190.0 72.677498 116.0 79.556396 101.0 79.955902 130.0 80.963898 223.0 83.012497 192.0 83.049004 107.0 85.653503 99.0 95.012604 96.0 96.958801 407.0 97.919899 116.0 99.007797 189.0 101.023102 244.0 104.340103 101.0 106.767998 87.0 108.020302 195.0 113.0233 128.0 115.037903 122.0 121.028099 220.0 127.002502 879.0 131.048996 100.0 135.042999 139.0 136.015198 871.0 151.038803 693.0 153.018295 142.0 159.055405 140.0 181.070801 999.0 251.058395 107.0 339.036011 242.0 339.074005 665.0 339.111694 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345235 PEPMASS=530.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 351.1222 Da; putative annotation: N/A; putative formula: C19H17N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345235 SCANS=23696 67.287498 214.0 71.011703 214.0 89.022903 749.0 100.003098 214.0 101.030296 250.0 118.695503 214.0 119.030998 500.0 119.479202 214.0 142.045395 250.0 143.0336 250.0 149.042007 214.0 161.038895 250.0 168.985199 214.0 179.052795 500.0 189.0327 214.0 190.653397 214.0 207.047104 214.0 220.080994 500.0 221.061996 214.0 223.0914 214.0 246.966599 214.0 252.103699 214.0 256.057495 999.0 275.947205 214.0 291.069 500.0 309.173615 749.0 376.108704 214.0 458.873505 214.0 477.157196 214.0 530.4776 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345236 PEPMASS=280.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 103.071 Da; putative annotation: N/A; putative formula: C3H9N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345236 SCANS=23697 61.0014 40.0 66.845299 49.0 70.750702 45.0 71.012802 138.0 72.016197 50.0 75.007698 191.0 84.319504 49.0 95.268898 48.0 97.028603 48.0 98.987999 51.0 99.007698 138.0 100.011101 64.0 101.059799 286.0 102.063004 198.0 103.9189 63.0 129.018295 296.0 130.021698 136.0 150.054199 48.0 156.414902 48.0 159.028793 77.0 164.070694 66.0 177.039703 200.0 178.043304 159.0 218.713699 47.0 244.089798 59.0 269.096313 49.0 276.03241 54.0 279.857086 64.0 280.111786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345237 PEPMASS=192.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 12.9845 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:24936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345237 SCANS=23698 59.020302 38.0 71.017403 63.0 71.026497 42.0 89.027496 112.0 101.024399 200.0 113.024597 62.0 117.038498 36.0 133.033203 271.0 134.038696 125.0 143.040802 158.0 149.059402 40.0 152.914307 61.0 152.920807 225.0 161.022598 63.0 161.034393 42.0 161.047806 234.0 174.912003 270.0 174.942993 44.0 177.0224 154.0 178.023407 88.0 178.037292 44.0 192.044693 999.0 192.065399 436.0 192.084305 69.0 192.100403 46.0 192.110001 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345238 PEPMASS=285.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345238 SCANS=23699 49.163898 100.0 50.241699 103.0 57.034401 113.0 59.013699 355.0 67.018799 206.0 69.034401 434.0 71.013603 733.0 73.029297 152.0 73.657097 115.0 85.029297 119.0 85.372597 112.0 97.029297 172.0 97.983398 109.0 107.050102 175.0 109.065697 999.0 113.936302 124.0 123.081398 691.0 149.096802 306.0 151.076294 902.0 173.475403 133.0 177.092102 471.0 184.464294 117.0 185.385101 98.0 221.097595 101.0 227.641907 92.0 228.424194 126.0 230.291 134.0 248.131393 105.0 274.276001 112.0 285.134705 990.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345239 PEPMASS=336.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 187.0649 Da; putative annotation: N/A; putative formula: C10H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345239 SCANS=23700 59.014099 180.0 71.014198 45.0 73.0299 16.0 85.0299 21.0 92.050797 14.0 101.024902 24.0 113.024696 25.0 131.0383 985.0 132.046204 999.0 144.046204 51.0 146.061798 46.0 158.062103 75.0 161.046494 38.0 174.0569 174.0 186.057098 62.0 276.089508 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345240 PEPMASS=219.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_2:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345240 SCANS=23701 50.2952 144.0 51.137199 142.0 54.049599 123.0 55.454102 132.0 57.033298 203.0 58.401001 131.0 59.012501 309.0 60.043201 132.0 61.949699 140.0 63.5937 181.0 71.012497 564.0 73.028198 299.0 80.017601 132.0 86.953697 176.0 88.039001 324.0 88.315804 147.0 95.011597 161.0 99.007599 999.0 100.002602 384.0 111.007698 395.0 112.0112 172.0 112.987 286.0 114.018402 355.0 115.002296 382.0 118.883202 150.0 124.039101 321.0 129.018005 873.0 143.033798 351.0 158.007706 201.0 172.858902 156.0 175.023895 537.0 195.941299 160.0 210.359299 182.0 215.126404 203.0 218.030106 527.0 218.987198 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345241 PEPMASS=341.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 139.2188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:4125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345241 SCANS=23702 68.3377 12.0 68.671501 13.0 86.318703 11.0 106.816704 14.0 107.9048 15.0 118.965897 12.0 120.379898 14.0 121.556602 12.0 122.350098 15.0 134.191803 15.0 147.895096 17.0 147.903397 28.0 147.912292 39.0 147.9216 51.0 147.930405 29.0 147.939697 23.0 147.948105 13.0 147.956894 15.0 173.053802 15.0 173.498703 20.0 185.007706 26.0 202.078796 604.0 202.095901 99.0 202.100494 67.0 202.107605 35.0 249.811295 14.0 265.25351 71.0 267.269409 999.0 267.283508 12.0 267.286987 18.0 269.285095 571.0 273.395203 14.0 281.226288 15.0 306.769287 15.0 313.275513 24.0 341.306213 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345242 PEPMASS=407.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 228.1111 Da; putative annotation: Asp-Leu; putative formula: C10H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345242 SCANS=23703 57.821499 11.0 59.012798 19.0 61.277401 17.0 65.313202 11.0 71.012703 30.0 79.282204 14.0 79.546303 11.0 102.054901 19.0 113.022797 14.0 115.0028 33.0 116.070801 240.0 128.034302 650.0 132.029602 24.0 146.045105 78.0 157.471603 11.0 183.112701 13.0 188.092697 67.0 201.123993 132.0 203.065903 16.0 227.103302 164.0 238.082794 15.0 245.114197 999.0 255.098602 24.0 269.117615 12.0 273.144409 55.0 277.804413 14.0 278.077789 15.0 287.124603 92.0 299.12561 44.0 317.135315 976.0 317.179291 23.0 329.1362 29.0 347.14801 61.0 389.155396 49.0 407.113586 15.0 407.171387 115.0 407.280487 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345243 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 143.0577 Da; putative annotation: Acetyl-L-threonine; putative formula: C6H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345243 SCANS=23704 58.029499 23.0 71.453796 17.0 73.040604 66.0 74.024803 85.0 75.008499 36.0 79.435097 17.0 91.787102 14.0 97.040497 31.0 98.024597 19.0 113.0242 16.0 115.0513 640.0 115.057503 16.0 142.050903 62.0 146.0616 32.0 147.045303 49.0 160.077499 48.0 164.071503 398.0 175.481201 19.0 177.103302 87.0 188.071793 26.0 219.112793 32.0 238.990906 136.0 257.001404 27.0 263.079712 17.0 263.10379 999.0 274.667908 17.0 306.979309 22.0 307.139709 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345244 PEPMASS=321.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 158.0385 Da; putative annotation: N/A; putative formula: C3H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345244 SCANS=23705 59.014099 584.0 61.9883 104.0 71.014297 299.0 81.035103 64.0 83.050301 337.0 85.011497 58.0 85.0298 153.0 89.024597 237.0 101.025803 70.0 113.058098 57.0 115.021103 389.0 125.023697 60.0 127.021004 188.0 127.040703 628.0 129.036102 39.0 129.056198 74.0 130.064606 42.0 138.055206 30.0 139.018997 61.0 145.031296 62.0 145.052704 52.0 154.982605 62.0 156.986694 127.0 157.031403 92.0 157.049896 57.0 157.086197 171.0 157.122696 198.0 159.031998 33.0 164.037201 36.0 169.060593 51.0 171.010498 34.0 171.031403 209.0 171.047501 184.0 171.066101 57.0 171.100906 85.0 174.992401 77.0 175.041901 229.0 187.041 251.0 189.062805 48.0 199.038605 52.0 201.070404 31.0 215.082703 38.0 247.061493 357.0 261.079895 248.0 291.081909 44.0 291.094391 70.0 321.015198 54.0 321.036407 31.0 321.059814 58.0 321.102814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345245 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 246.0897 Da; putative annotation: N/A; putative formula: C7H14N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345245 SCANS=23706 57.033699 264.0 59.012901 641.0 69.033897 231.0 71.013 410.0 72.992104 651.0 73.028397 999.0 75.007797 419.0 81.033699 258.0 83.012604 295.0 85.028397 336.0 87.007797 547.0 95.048897 212.0 97.028603 389.0 99.007896 294.0 99.044296 342.0 101.023598 280.0 109.028702 253.0 109.065002 279.0 111.007599 198.0 111.044197 337.0 113.023598 418.0 113.0597 255.0 119.049599 199.0 121.028999 188.0 121.064697 243.0 123.044403 328.0 125.024002 362.0 127.038902 251.0 135.044006 196.0 137.059601 316.0 139.039703 223.0 139.076202 186.0 151.039795 292.0 161.060898 230.0 163.076202 201.0 165.055298 263.0 165.091904 257.0 175.076004 344.0 177.055603 275.0 179.070297 203.0 193.0858 220.0 201.091797 239.0 205.087601 213.0 207.066299 193.0 217.087997 184.0 221.451004 605.0 249.111206 190.0 263.091187 216.0 425.148285 324.0 457.168915 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345246 PEPMASS=933.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 751.9511 Da; putative annotation: N/A; putative formula: C26H40O-1S13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:11951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345246 SCANS=23707 65.483002 231.0 65.712097 231.0 71.012901 608.0 89.023499 723.0 100.039703 274.0 101.023598 934.0 112.039497 323.0 113.023598 932.0 116.926903 264.0 119.033699 420.0 123.5616 264.0 136.6297 235.0 144.964096 230.0 145.452499 221.0 154.050003 509.0 161.044205 259.0 163.060806 838.0 184.061203 271.0 236.556793 234.0 247.082108 999.0 436.378296 569.0 437.384308 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345247 PEPMASS=253.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 104.027 Da; putative annotation: N/A; putative formula: H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:7602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345247 SCANS=23708 59.012901 626.0 60.621399 254.0 64.698799 262.0 71.012901 489.0 84.766197 234.0 89.023399 999.0 100.926399 247.0 101.023399 585.0 109.800003 318.0 121.029099 280.0 124.039703 536.0 125.070602 330.0 139.0392 299.0 154.815994 250.0 163.061401 370.0 207.086105 725.0 209.129303 341.0 253.070801 813.0 253.0952 634.0 253.118103 805.0 253.146194 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345248 PEPMASS=369.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_084:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345248 SCANS=23709 57.033699 603.0 59.012798 999.0 69.034203 273.0 71.049103 249.0 72.992203 661.0 73.028503 403.0 83.049103 276.0 85.028397 452.0 87.007401 618.0 95.0485 281.0 96.044296 238.0 97.028503 337.0 99.007599 296.0 99.044502 316.0 107.0495 256.0 109.064499 276.0 111.043503 274.0 113.023201 287.0 121.064598 512.0 122.059303 223.0 123.044098 310.0 123.0802 351.0 127.039001 297.0 135.0439 268.0 135.080399 476.0 137.060699 273.0 138.054092 251.0 147.0802 294.0 149.058899 259.0 149.096207 550.0 151.076096 245.0 157.101501 251.0 159.081497 323.0 161.095795 245.0 163.075607 300.0 163.113495 244.0 165.091202 278.0 173.0952 220.0 175.078903 275.0 175.111404 976.0 177.090103 324.0 189.091904 268.0 191.106201 236.0 193.087402 221.0 193.123001 391.0 201.091797 431.0 219.102097 847.0 237.111404 233.0 325.107605 232.0 369.113708 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345249 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345249 SCANS=23710 57.033501 294.0 59.012798 999.0 69.033501 246.0 71.013 236.0 71.049103 241.0 72.992104 516.0 73.028297 387.0 81.033897 209.0 83.049103 366.0 85.028397 616.0 87.007797 482.0 87.044502 233.0 95.049301 259.0 97.028397 239.0 97.065102 431.0 99.007896 244.0 99.043999 302.0 104.460297 180.0 107.049202 202.0 109.028999 311.0 109.064796 472.0 111.008904 183.0 111.044098 369.0 113.023201 381.0 115.039001 477.0 116.071701 194.0 121.065002 207.0 123.044098 282.0 123.080803 234.0 125.023399 198.0 125.059502 414.0 137.060196 215.0 139.039703 294.0 139.075699 425.0 141.054398 236.0 143.027405 560.0 146.080994 345.0 147.080994 269.0 151.074997 302.0 165.091599 414.0 167.069901 292.0 171.012497 206.0 171.065399 249.0 183.102203 252.0 224.172394 480.0 227.092407 447.0 227.127899 191.0 229.109207 212.0 271.083588 711.0 271.119385 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345250 PEPMASS=379.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 83.9481 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_20:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345250 SCANS=23711 119.037003 984.0 143.514099 83.0 212.458206 83.0 216.023605 674.0 217.012695 534.0 221.069397 848.0 221.069397 999.0 223.509598 201.0 278.91571 83.0 295.134003 764.0 296.634613 83.0 379.070007 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345251 PEPMASS=403.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lusianthridin (delta mass: 162.1276 Da; putative annotation: N/A; putative formula: C9H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_57:scan:9376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345251 SCANS=23712 241.081802 365.0 281.186005 881.0 319.116913 399.0 319.116913 489.0 319.116913 574.0 319.11969 307.0 319.11969 560.0 319.11969 764.0 319.122498 606.0 319.122498 835.0 320.119507 164.0 320.122406 307.0 322.140991 293.0 373.166595 516.0 373.169708 660.0 374.1586 287.0 374.174011 672.0 374.499786 712.0 374.558197 790.0 376.941986 255.0 385.170013 463.0 387.1745 724.0 387.187012 319.0 388.150513 201.0 388.181793 999.0 388.187988 471.0 389.190399 660.0 402.752991 201.0 403.263306 606.0 403.263306 947.0 403.26651 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345252 PEPMASS=259.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 110.0726 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F12:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345252 SCANS=23713 56.976799 113.0 57.033798 230.0 59.013302 757.0 66.528702 105.0 71.0131 139.0 73.028999 244.0 78.596397 105.0 85.028999 204.0 87.044601 146.0 97.029297 239.0 97.065804 194.0 99.009003 147.0 99.044701 182.0 101.024002 185.0 109.065598 242.0 115.039803 319.0 125.060501 388.0 137.097397 137.0 153.0923 332.0 157.087708 144.0 160.748901 132.0 165.056305 333.0 189.112503 225.0 195.737106 134.0 197.118805 254.0 199.096802 142.0 215.1306 176.0 223.097 152.0 241.107895 305.0 259.119202 999.0 259.154297 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345253 PEPMASS=489.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 296.1785 Da; putative annotation: N/A; putative formula: C13H24N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_2:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345253 SCANS=23714 57.0336 512.0 59.012798 979.0 71.012901 464.0 71.049004 299.0 72.992104 596.0 73.028503 481.0 79.956497 353.0 80.964104 345.0 83.049301 548.0 85.028503 416.0 87.007797 771.0 87.044098 456.0 95.049004 346.0 96.959 899.0 99.043999 453.0 109.028603 364.0 109.065002 368.0 111.043999 406.0 113.023697 367.0 113.059898 331.0 115.039001 306.0 121.065002 360.0 123.044296 474.0 123.080704 385.0 125.023697 291.0 125.060097 483.0 126.904099 366.0 135.080597 343.0 137.059601 583.0 137.096207 373.0 139.039505 321.0 147.080505 282.0 149.059906 308.0 149.096695 366.0 151.076096 353.0 153.092194 293.0 161.096802 374.0 163.075806 351.0 165.091599 368.0 175.024399 460.0 175.076401 290.0 177.091995 322.0 179.070206 363.0 189.0923 365.0 191.107407 340.0 203.107101 367.0 217.980896 773.0 303.1633 305.0 445.219086 404.0 489.243011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345254 PEPMASS=443.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""RIBULOSE 1,5-BISPHOSPHATE"" (delta mass: 134.0383 Da; putative annotation: N/A; putative formula: C7H7N2O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:6798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345254 SCANS=23715 68.0149 24.0 78.957397 919.0 79.957397 376.0 80.9729 26.0 95.024498 28.0 96.959 799.0 98.954102 202.0 122.034203 64.0 128.035904 131.0 134.0215 34.0 139.005905 68.0 150.039398 231.0 151.045898 214.0 156.940308 999.0 158.926895 950.0 166.052002 747.0 167.061005 150.0 174.954498 268.0 174.962097 115.0 193.992096 162.0 210.996201 42.0 216.921402 278.0 265.146301 992.0 267.146301 190.0 276.873505 48.0 287.00351 295.0 443.222107 183.0 443.246704 397.0 443.262207 611.0 443.316711 183.0 443.343903 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345255 PEPMASS=507.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 314.336 Da; putative annotation: N/A; putative formula: C24H42O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:11031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345255 SCANS=23716 59.013802 89.0 71.013802 43.0 72.993103 75.0 73.029503 17.0 75.008797 31.0 85.029602 65.0 87.008904 14.0 89.024399 42.0 95.013802 15.0 97.029701 12.0 99.009003 24.0 101.024597 28.0 103.003799 52.0 113.016502 12.0 113.024597 166.0 131.035095 36.0 175.025406 43.0 178.287292 13.0 193.035904 207.0 241.1819 22.0 244.147705 25.0 265.181305 18.0 283.191406 10.0 287.202789 999.0 288.205688 77.0 331.192505 744.0 332.195709 59.0 463.234802 34.0 463.380402 18.0 489.357697 31.0 507.224609 152.0 507.370087 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345256 PEPMASS=941.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 762.2373 Da; putative annotation: N/A; putative formula: C42H34N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_GA4_01_8452:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345256 SCANS=23717 71.012703 152.0 89.024902 399.0 93.033401 443.0 101.025497 737.0 111.008698 196.0 113.025597 693.0 119.0308 283.0 124.016197 132.0 125.026901 176.0 137.025894 740.0 137.059601 469.0 139.004501 356.0 143.039703 284.0 149.055801 350.0 151.039093 118.0 152.012802 144.0 159.963501 169.0 160.051407 134.0 161.046402 379.0 163.037796 284.0 165.020706 146.0 167.036896 206.0 171.029404 175.0 179.055603 999.0 180.0578 136.0 191.0905 141.0 195.065704 554.0 211.062897 155.0 221.047302 125.0 222.0448 120.0 239.055695 693.0 257.062592 139.0 262.960907 120.0 267.07309 125.0 275.09021 322.0 291.086212 466.0 309.122192 120.0 315.111786 249.0 359.122406 328.0 377.123199 593.0 419.121002 810.0 451.118103 133.0 481.147491 152.0 487.141205 249.0 518.205627 135.0 539.164612 206.0 563.156189 119.0 659.19397 388.0 693.194824 281.0 779.262085 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345257 PEPMASS=816.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-671,667 (delta mass: 429.2529 Da; putative annotation: N/A; putative formula: C26H31N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8256:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345257 SCANS=23718 123.047203 15.0 137.0215 13.0 145.012207 14.0 151.036606 42.0 152.112396 13.0 158.981995 11.0 179.033203 163.0 180.042099 15.0 224.5121 17.0 385.163605 17.0 385.2052 33.0 386.212402 12.0 386.44751 11.0 386.740204 16.0 386.991699 12.0 387.154694 14.0 387.219696 999.0 388.22699 41.0 428.251312 29.0 429.227509 12.0 429.251801 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345258 PEPMASS=497.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 286.137 Da; putative annotation: N/A; putative formula: C14H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F4:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345258 SCANS=23719 53.782001 214.0 59.0131 910.0 62.718399 195.0 63.026798 185.0 71.013199 247.0 80.729401 220.0 81.564903 212.0 84.752899 209.0 88.247101 267.0 89.024002 653.0 100.859802 209.0 101.0243 473.0 114.277199 259.0 127.104103 256.0 132.8591 263.0 211.073898 267.0 239.605301 268.0 315.1604 875.0 353.55249 270.0 372.090912 245.0 397.079895 273.0 477.213501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345259 PEPMASS=271.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 77.9865 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7248:QC2-Top5_neg:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345259 SCANS=23720 56.316898 12.0 56.469002 11.0 59.012402 25.0 59.349098 12.0 60.474998 12.0 61.2229 13.0 69.349197 10.0 100.153801 12.0 108.601303 19.0 116.927399 16.0 153.011703 20.0 167.027496 59.0 173.879196 13.0 181.043304 255.0 193.043503 999.0 194.046097 27.0 206.742294 13.0 227.031693 312.0 253.010406 19.0 271.0224 202.0 271.154205 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345260 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 168.0907 Da; putative annotation: N/A; putative formula: C8H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:63:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345260 SCANS=23721 77.795403 25.0 92.930099 32.0 95.102898 24.0 95.193703 23.0 110.570999 25.0 112.029099 40.0 118.067497 287.0 136.040695 165.0 141.067307 63.0 155.082397 114.0 161.033401 31.0 162.055099 999.0 209.002106 25.0 236.042404 27.0 241.679596 27.0 278.554413 30.0 330.14621 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345261 PEPMASS=135.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 27.0049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_81:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345261 SCANS=23722 66.016602 117.0 66.358498 102.0 70.6315 109.0 80.245003 102.0 89.022499 128.0 93.025902 241.0 93.0317 115.0 99.928101 197.0 107.038002 375.0 108.0336 200.0 108.040901 999.0 134.888199 441.0 134.901398 346.0 135.037506 171.0 135.044495 508.0 135.057693 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345262 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORADRENALINE (delta mass: 41.0254 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_07:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345262 SCANS=23723 80.9645 999.0 82.963699 337.0 137.066895 289.0 150.057602 453.0 164.0728 632.0 165.076599 634.0 167.033401 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345263 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 102.0466 Da; putative annotation: N/A; putative formula: C8H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C7:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345263 SCANS=23724 51.727402 19.0 56.138401 18.0 56.413502 19.0 59.013699 169.0 62.3437 19.0 66.035004 21.0 66.743202 24.0 71.013802 130.0 72.993301 34.0 75.009003 55.0 79.834396 19.0 79.957603 47.0 85.029999 92.0 87.009102 66.0 91.056 24.0 91.971703 26.0 91.9767 41.0 93.0354 106.0 95.014801 34.0 99.009697 58.0 113.025703 119.0 119.051498 999.0 119.060204 45.0 151.876007 23.0 175.025406 45.0 222.372498 23.0 229.129501 24.0 292.701904 25.0 295.082886 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345264 PEPMASS=408.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 229.0162 Da; putative annotation: N/A; putative formula: C8H11N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345264 SCANS=23725 57.0331 118.0 59.012501 193.0 60.176998 17.0 61.987 386.0 64.003601 16.0 71.012604 111.0 73.028099 26.0 76.470596 23.0 89.023201 111.0 90.599403 18.0 99.044098 164.0 101.023102 143.0 113.023201 79.0 123.0439 37.0 125.023003 97.0 142.010803 198.0 143.990097 215.0 153.052307 21.0 155.990402 49.0 157.532303 22.0 161.0439 465.0 179.054504 47.0 184.020599 33.0 203.052094 28.0 222.568405 21.0 225.035706 150.0 246.020401 35.0 255.0457 22.0 263.075104 173.0 280.166412 25.0 288.029785 25.0 318.043091 28.0 323.09549 441.0 323.131287 26.0 348.053406 186.0 348.091797 34.0 387.572296 23.0 408.071991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345265 PEPMASS=621.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 412.1729 Da; putative annotation: N/A; putative formula: C18H16N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345265 SCANS=23726 54.936901 91.0 58.005299 116.0 59.0131 407.0 71.013397 524.0 80.283699 107.0 83.5662 92.0 84.966904 91.0 85.029503 127.0 89.0242 334.0 92.7855 96.0 101.024399 409.0 113.0242 311.0 119.034798 304.0 128.228195 88.0 179.056595 170.0 187.111801 130.0 196.233597 103.0 205.122299 318.0 229.123993 99.0 249.112396 479.0 281.307587 96.0 429.177399 999.0 531.205688 119.0 621.23822 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345266 PEPMASS=669.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 476.196 Da; putative annotation: N/A; putative formula: C28H24N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345266 SCANS=23727 56.102798 154.0 59.013802 194.0 59.081001 165.0 70.149696 150.0 71.013901 725.0 72.993301 270.0 85.0299 999.0 91.989998 171.0 104.602303 176.0 113.025497 980.0 145.062897 896.0 158.038193 357.0 169.066605 826.0 175.026001 292.0 183.630707 196.0 224.719894 158.0 365.764587 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345267 PEPMASS=309.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 134.1097 Da; putative annotation: N/A; putative formula: C10H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_116:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345267 SCANS=23728 57.033501 507.0 59.012798 721.0 73.028503 343.0 85.028503 313.0 87.043198 201.0 96.960098 262.0 123.079803 185.0 125.023399 208.0 125.061501 233.0 149.0979 255.0 151.111496 242.0 163.111603 236.0 177.125504 301.0 189.127899 223.0 203.143005 564.0 221.152206 999.0 247.129105 261.0 265.143311 441.0 309.132996 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345268 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acryloyl-DL-aspartic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_34_EMR_04_1_JG_Hilic_neg-EMR_04_1_JG:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345268 SCANS=23729 41.004902 67.0 43.0196 343.0 71.012001 110.0 88.0411 999.0 89.022499 667.0 115.005203 365.0 115.014603 56.0 160.060806 894.0 186.0401 643.0 204.048996 449.0 204.058899 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345269 PEPMASS=802.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 445.388 Da; putative annotation: N/A; putative formula: C24H51N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P16:scan:27370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345269 SCANS=23730 193.429306 97.0 199.936295 97.0 215.049698 107.0 228.613907 97.0 231.090393 97.0 235.349197 97.0 293.292694 97.0 303.877106 107.0 311.169403 698.0 357.17099 398.0 443.246887 543.0 477.294098 786.0 511.130615 97.0 718.266418 97.0 742.529175 572.0 742.533508 475.0 742.533508 669.0 742.537903 766.0 742.542175 999.0 742.546509 543.0 742.728394 262.0 743.547119 330.0 743.551392 660.0 802.557312 563.0 802.566284 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345270 PEPMASS=342.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one (delta mass: 45.9951 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345270 SCANS=23731 266.072205 12.0 268.088287 34.0 278.073486 15.0 296.083008 999.0 342.09079 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345271 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_111:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345271 SCANS=23732 54.9021 408.0 57.034199 542.0 58.368401 400.0 59.0135 528.0 60.8442 442.0 69.425697 462.0 72.992897 565.0 73.028999 587.0 85.029198 607.0 87.007797 600.0 99.044403 439.0 123.044403 539.0 123.080597 417.0 139.039993 451.0 149.0979 999.0 175.079102 420.0 178.250793 712.0 193.087799 633.0 223.156998 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345272 PEPMASS=405.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 63.8911 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:7487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345272 SCANS=23733 57.033199 89.0 59.012501 258.0 69.032898 35.0 71.012398 235.0 71.048698 48.0 72.9916 122.0 73.027901 44.0 75.007301 304.0 79.955803 123.0 80.9636 52.0 83.0121 24.0 85.027901 534.0 86.031197 24.0 87.007301 95.0 89.022903 60.0 91.793098 25.0 94.978897 29.0 95.012199 71.0 96.952103 29.0 96.958504 999.0 98.9543 40.0 99.007103 66.0 101.022797 34.0 103.002197 41.0 113.022797 444.0 115.002098 34.0 117.018097 32.0 121.027901 46.0 123.043602 55.0 131.034698 32.0 137.022797 30.0 158.949997 77.0 172.975998 24.0 174.991806 28.0 175.023605 39.0 176.046906 153.0 177.050705 30.0 193.035202 25.0 195.101807 31.0 211.132401 33.0 221.081894 35.0 235.169296 23.0 251.165405 33.0 293.078888 45.0 311.092987 63.0 341.10199 718.0 342.106201 137.0 383.154205 50.0 385.169006 59.0 387.168488 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345273 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 198.1624 Da; putative annotation: N/A; putative formula: C12H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345273 SCANS=23734 59.012501 271.0 71.012497 188.0 72.9916 136.0 73.662804 94.0 75.007103 190.0 85.028099 476.0 89.190002 104.0 99.0075 215.0 113.022797 528.0 117.017403 104.0 215.071304 130.0 215.164902 999.0 249.228607 95.0 279.082611 100.0 287.004608 102.0 331.552307 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345274 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F11:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345274 SCANS=23735 50.446602 338.0 59.0131 842.0 63.656399 353.0 64.005898 343.0 71.013496 353.0 75.008301 968.0 85.028999 448.0 87.008499 396.0 89.0243 493.0 97.029404 338.0 125.060997 617.0 142.964798 379.0 142.975601 999.0 196.286804 405.0 273.096985 565.0 273.134308 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345275 PEPMASS=151.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 62.0888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345275 SCANS=23736 55.0186 214.0 57.034302 55.0 59.013599 480.0 65.039398 135.0 67.0187 78.0 69.034302 395.0 71.013496 272.0 79.055496 49.0 81.034798 65.0 86.017303 33.0 89.0242 96.0 95.050003 101.0 97.065697 151.0 101.023903 57.0 107.049896 397.0 108.020302 191.0 120.057701 68.0 123.045097 60.0 123.080803 65.0 127.485397 35.0 133.102295 45.0 135.081406 604.0 136.052795 129.0 136.088898 49.0 149.097 155.0 151.025894 112.0 151.039902 119.0 151.076294 219.0 151.089005 46.0 151.100601 70.0 151.112701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345276 PEPMASS=365.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345276 SCANS=23737 171.045197 10.0 173.012405 12.0 189.061996 19.0 191.1763 14.0 215.123703 23.0 217.0672 21.0 227.068298 10.0 231.124893 14.0 233.139008 51.0 241.304306 11.0 245.139496 24.0 247.081497 10.0 249.171005 13.0 259.118805 91.0 260.672699 17.0 261.226715 20.0 273.069794 13.0 275.360413 10.0 276.263885 15.0 277.143402 238.0 289.047699 51.0 291.303894 18.0 303.117493 230.0 305.135101 17.0 319.041901 47.0 320.098114 65.0 321.157104 999.0 321.76239 11.0 329.018585 25.0 333.164886 74.0 337.365906 18.0 346.066895 19.0 347.102814 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345277 PEPMASS=653.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 312.2347 Da; putative annotation: (Z)-6,9,10-Trihydroxyoctadec-7-enoic acid; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:9413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345277 SCANS=23738 99.045998 11.0 171.098206 74.0 181.126999 28.0 201.119598 123.0 211.136307 42.0 213.146103 10.0 235.1362 32.0 253.142899 52.0 293.212189 36.0 329.235413 999.0 371.249115 185.0 401.258209 109.0 431.264099 307.0 491.286011 541.0 533.259827 16.0 533.288696 329.0 533.314514 65.0 575.319214 67.0 593.309998 68.0 609.275818 35.0 653.212219 110.0 653.265991 90.0 653.313416 270.0 653.335022 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345278 PEPMASS=249.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 72.021 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:3234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345278 SCANS=23739 51.108101 103.0 59.012798 467.0 61.788601 109.0 63.4188 100.0 71.012901 627.0 73.028397 139.0 73.490303 113.0 87.007797 186.0 89.023399 999.0 96.774597 110.0 101.023499 187.0 105.160301 111.0 113.023903 238.0 115.038399 115.0 130.2621 109.0 181.050201 644.0 249.098495 546.0 249.192001 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345279 PEPMASS=218.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 129.0416 Da; putative annotation: D-(-)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345279 SCANS=23740 59.012501 47.0 71.012398 37.0 74.023201 11.0 84.044098 255.0 85.028 23.0 86.0597 53.0 88.033401 10.0 88.039001 383.0 89.023003 621.0 102.054703 158.0 112.039001 13.0 112.075401 23.0 114.054604 15.0 128.033997 999.0 129.037399 19.0 130.086105 74.0 146.044495 188.0 156.065308 33.0 174.076202 276.0 200.055695 72.0 218.066193 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345280 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 55.9899 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_4RF11344_NEG:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345280 SCANS=23741 54.424702 27.0 59.012501 70.0 69.778702 40.0 71.012497 151.0 72.991898 256.0 82.183601 26.0 83.048798 43.0 87.007301 63.0 89.023102 134.0 97.028099 181.0 101.023201 43.0 103.038803 49.0 104.926804 31.0 105.969704 26.0 109.149597 24.0 111.007401 42.0 111.043999 65.0 112.185699 25.0 113.023598 47.0 115.038902 148.0 115.712402 27.0 127.039001 447.0 129.018097 36.0 129.054596 92.0 131.034302 48.0 133.012405 43.0 136.990601 29.0 141.018402 497.0 142.997406 34.0 155.033997 900.0 159.029297 103.0 162.953705 35.0 171.029205 65.0 173.044693 37.0 188.970901 91.0 189.039597 56.0 190.949402 36.0 190.964493 107.0 199.024399 765.0 203.019608 345.0 217.035095 999.0 234.911102 28.0 234.955093 32.0 234.986099 59.0 235.024704 54.0 235.0457 515.0 235.082901 147.0 235.117996 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345281 PEPMASS=338.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 79.9642 Da; putative annotation: N/A; putative formula: HO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345281 SCANS=23742 78.7127 177.0 78.958801 749.0 96.969398 826.0 124.007401 55.0 138.981003 59.0 158.925003 188.0 195.039505 209.0 223.003403 743.0 241.012497 999.0 338.988892 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345282 PEPMASS=307.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 141.9694 Da; putative annotation: N/A; putative formula: CH-2N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345282 SCANS=23743 57.030998 32.0 87.011902 100.0 99.0056 85.0 129.025299 535.0 147.032806 234.0 191.018906 999.0 209.0327 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345283 PEPMASS=932.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 624.394 Da; putative annotation: N/A; putative formula: C41H48N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:4727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345283 SCANS=23744 83.012703 147.0 87.007797 999.0 89.023399 126.0 101.0233 139.0 113.023399 108.0 114.933197 82.0 142.049301 154.0 154.049393 223.0 162.967194 106.0 170.045593 157.0 213.394394 419.0 290.088104 862.0 291.089294 91.0 445.706604 98.0 670.391418 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345284 PEPMASS=1281.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1102.5953 Da; putative annotation: N/A; putative formula: C63H74N16OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8392:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345284 SCANS=23745 79.170898 22.0 83.015198 16.0 85.030602 38.0 87.007698 19.0 89.0243 76.0 99.008202 29.0 101.023598 183.0 112.013298 17.0 113.023598 243.0 114.029602 27.0 119.034203 146.0 125.022499 94.0 126.025101 17.0 131.033905 143.0 143.032394 62.0 161.043396 204.0 179.056702 145.0 187.013199 18.0 191.057907 70.0 221.067093 92.0 245.070404 19.0 247.0811 24.0 248.091995 20.0 255.000595 27.0 257.068604 24.0 275.075714 164.0 395.760101 16.0 453.127808 24.0 457.2117 19.0 471.313812 18.0 531.366394 36.0 533.3479 22.0 574.384277 16.0 663.413574 150.0 664.407776 30.0 807.467529 20.0 825.463318 114.0 826.443115 22.0 969.48877 17.0 969.582886 21.0 987.526001 111.0 988.536621 30.0 1101.540894 31.0 1119.560303 30.0 1120.556274 19.0 1149.575439 158.0 1150.56958 66.0 1151.563843 19.0 1279.578491 25.0 1281.611572 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345285 PEPMASS=1153.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 992.5896 Da; putative annotation: N/A; putative formula: C75H76O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8393:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345285 SCANS=23746 73.030998 45.0 83.010498 36.0 85.025902 39.0 87.006798 60.0 89.022301 55.0 99.007599 66.0 101.025597 232.0 103.915001 41.0 112.983101 116.0 113.023399 252.0 119.031403 169.0 125.021301 92.0 129.021393 65.0 131.036697 126.0 143.034195 47.0 159.031799 60.0 161.043198 461.0 171.098206 42.0 179.056595 43.0 185.024597 91.0 203.009705 36.0 205.088303 34.0 216.0616 44.0 221.065994 274.0 222.089706 50.0 224.966797 65.0 230.984497 42.0 237.121307 39.0 241.020096 40.0 251.994202 34.0 309.171112 32.0 323.10791 42.0 443.002411 37.0 454.343201 31.0 516.575378 45.0 555.055908 45.0 569.372375 33.0 621.432129 39.0 665.423096 32.0 739.383606 31.0 876.387512 46.0 884.117126 59.0 899.376526 73.0 945.542786 75.0 988.209412 35.0 1010.414978 33.0 1107.422119 37.0 1107.601196 999.0 1108.48877 38.0 1108.60498 419.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345286 PEPMASS=553.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 184.0891 Da; putative annotation: N/A; putative formula: C13H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345286 SCANS=23747 59.012798 557.0 71.012901 295.0 72.992203 471.0 73.028503 999.0 75.008003 318.0 78.958199 328.0 79.956497 537.0 80.964203 691.0 81.033897 309.0 83.013 280.0 83.049698 228.0 85.028702 409.0 87.007896 377.0 95.049103 280.0 97.028702 313.0 99.007896 325.0 99.044197 308.0 101.023598 385.0 107.049202 311.0 109.028999 237.0 111.008202 369.0 111.043999 224.0 113.023804 305.0 116.9282 299.0 121.065002 287.0 123.044502 381.0 125.023697 328.0 125.0597 218.0 127.039398 363.0 137.059998 341.0 139.039703 224.0 139.075806 216.0 149.060303 338.0 151.075607 223.0 153.055405 262.0 155.034607 210.0 163.076294 250.0 175.076004 207.0 187.075607 271.0 191.071396 249.0 201.091095 201.0 203.071701 204.0 217.087799 242.0 218.549698 915.0 218.575195 228.0 241.123306 203.0 283.134613 207.0 303.156494 283.0 509.1716 386.0 553.156677 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345287 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345287 SCANS=23748 66.034599 14.0 68.328598 12.0 71.013397 15.0 81.085899 15.0 86.625 12.0 88.040199 75.0 92.061401 16.0 93.0345 161.0 107.049896 29.0 114.011902 16.0 114.0196 355.0 119.050003 18.0 121.029198 46.0 134.061096 295.0 146.061096 484.0 160.040497 91.0 162.056 28.0 164.071396 187.0 178.050797 999.0 189.061707 13.0 208.061295 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345288 PEPMASS=452.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345288 SCANS=23749 58.029701 10.0 59.013699 40.0 71.014 84.0 81.195 23.0 85.029602 60.0 86.965897 24.0 87.008904 999.0 87.050301 18.0 87.053001 11.0 89.024498 35.0 95.014 36.0 111.045197 19.0 113.024597 308.0 116.928596 10.0 121.029602 24.0 123.045502 16.0 125.024696 26.0 139.0401 35.0 142.051102 13.0 144.7453 11.0 161.0457 43.0 166.051102 80.0 171.022003 11.0 171.030197 202.0 180.066803 21.0 184.061905 22.0 186.077301 14.0 189.040802 410.0 196.061493 11.0 215.040497 21.0 215.053299 42.0 254.066605 24.0 262.918488 16.0 272.077698 322.0 290.088501 269.0 317.053986 15.0 416.151306 13.0 452.103912 11.0 452.141907 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345289 PEPMASS=213.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carbonitrile (delta mass: 71.9855 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:6825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345289 SCANS=23750 83.051201 14.0 114.033798 17.0 125.096298 18.0 140.595795 18.0 141.045105 999.0 142.028 156.0 170.025497 23.0 185.034607 148.0 213.031693 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345290 PEPMASS=477.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 284.1416 Da; putative annotation: N/A; putative formula: C11H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345290 SCANS=23751 57.0336 284.0 59.012901 662.0 69.033501 268.0 71.012802 234.0 72.991997 858.0 73.028503 999.0 75.007599 350.0 80.915703 253.0 83.012802 192.0 83.049103 263.0 85.028603 217.0 87.007698 434.0 97.028702 487.0 99.007896 361.0 99.044296 297.0 101.023697 242.0 103.859802 189.0 109.028503 224.0 111.007698 215.0 111.043999 300.0 113.023903 223.0 121.064796 245.0 123.044701 358.0 125.023903 278.0 125.059799 194.0 135.044907 194.0 137.060104 316.0 139.039902 224.0 147.080704 192.0 149.060196 293.0 151.076096 215.0 175.075302 211.0 179.071198 202.0 201.092102 218.0 203.071594 214.0 205.087204 217.0 225.7388 309.0 239.109207 247.0 243.101593 263.0 253.123001 213.0 273.113312 216.0 283.134308 326.0 285.112793 209.0 297.113892 203.0 297.149506 230.0 299.129791 227.0 359.151093 327.0 403.137787 217.0 435.167206 204.0 447.128815 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345291 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:28_st2a_1h:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345291 SCANS=23752 51.562599 39.0 54.2113 41.0 55.017899 59.0 57.033501 74.0 59.012699 938.0 61.987301 163.0 68.997101 63.0 69.0336 49.0 71.012703 589.0 72.992104 311.0 73.028503 110.0 75.007698 377.0 76.004501 41.0 83.012802 112.0 85.028397 131.0 87.0075 184.0 87.0438 49.0 88.9869 224.0 89.0233 223.0 97.064598 56.0 99.007599 246.0 103.002296 143.0 108.228798 54.0 111.0075 342.0 113.023201 91.0 113.912201 40.0 115.002602 999.0 116.780998 44.0 118.965302 54.0 119.0336 247.0 120.845802 44.0 129.018402 235.0 130.965195 240.0 131.033707 62.0 133.013199 65.0 136.984497 93.0 142.997498 93.0 145.013199 47.0 148.975693 120.0 154.997803 45.0 156.413605 41.0 158.949905 658.0 158.959702 183.0 159.028793 62.0 159.065399 150.0 159.102005 40.0 161.023407 58.0 173.007797 49.0 176.970993 127.0 205.106705 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345292 PEPMASS=340.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 147.0681 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345292 SCANS=23753 59.013599 170.0 62.8437 25.0 63.669102 26.0 68.777702 26.0 70.962402 28.0 72.992996 365.0 73.029404 31.0 75.008499 51.0 85.029297 78.0 101.024498 64.0 103.003601 139.0 112.040398 56.0 113.0242 193.0 114.677498 28.0 121.492897 27.0 127.051498 67.0 131.034607 32.0 140.0755 32.0 144.081894 43.0 156.477097 30.0 164.071503 999.0 175.024902 44.0 206.082901 117.0 222.872604 34.0 236.093704 45.0 248.093201 58.0 260.093292 70.0 280.993103 35.0 286.855194 35.0 340.106415 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345293 PEPMASS=621.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 444.2881 Da; putative annotation: N/A; putative formula: C28H44S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345293 SCANS=23754 57.033501 275.0 59.012798 209.0 68.994202 56.0 69.033501 238.0 71.012901 273.0 72.992104 484.0 73.028503 187.0 75.0075 142.0 83.012497 90.0 83.048897 167.0 85.028503 432.0 87.007698 360.0 87.0439 242.0 95.012604 129.0 97.028503 217.0 99.007698 999.0 99.0438 96.0 101.023201 107.0 109.064697 48.0 111.0075 87.0 111.0438 64.0 111.080597 47.0 112.984497 160.0 113.0233 572.0 117.017998 108.0 123.0075 85.0 123.080498 113.0 139.074997 113.0 139.1138 46.0 141.018402 946.0 142.022003 87.0 143.106598 47.0 147.044495 49.0 149.059204 56.0 159.0289 146.0 216.029404 181.0 273.14679 48.0 287.128387 56.0 291.159088 57.0 303.274902 60.0 303.306 47.0 321.208099 213.0 331.247101 91.0 419.315308 47.0 461.291687 656.0 462.295197 207.0 463.305786 326.0 505.313904 48.0 573.453613 82.0 621.333313 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345294 PEPMASS=479.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 286.1574 Da; putative annotation: N/A; putative formula: C11H22N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S18_neg_2:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345294 SCANS=23755 57.033501 503.0 59.012798 999.0 69.033401 348.0 71.012901 402.0 71.049202 237.0 72.992104 662.0 73.028297 516.0 75.007599 278.0 79.9562 331.0 80.964104 559.0 83.049202 477.0 85.028297 550.0 87.007698 857.0 87.044296 368.0 95.048798 272.0 96.959 455.0 97.028297 513.0 97.064697 296.0 99.044197 569.0 109.028397 265.0 109.064903 403.0 111.044296 445.0 113.023201 317.0 113.0597 249.0 115.039101 359.0 116.927498 430.0 121.064697 257.0 123.043999 328.0 123.080902 307.0 125.059799 259.0 135.080902 269.0 137.059799 328.0 139.075195 374.0 149.060104 220.0 151.0392 259.0 153.045502 301.0 153.090805 282.0 163.075302 282.0 165.055099 334.0 165.0923 380.0 177.091507 263.0 189.091507 258.0 203.107498 284.0 205.123001 227.0 218.087997 297.0 218.113495 964.0 303.158508 293.0 479.152802 223.0 479.194702 340.0 479.261902 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345295 PEPMASS=333.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 145.0547 Da; putative annotation: N/A; putative formula: C2H7N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_5_H:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345295 SCANS=23756 59.012299 14.0 72.698997 19.0 80.915398 16.0 116.049202 675.0 116.927101 98.0 117.052498 14.0 119.0158 78.0 121.028297 20.0 132.044296 284.0 144.044403 999.0 145.047897 18.0 146.060303 37.0 156.044006 33.0 172.039505 51.0 233.1082 131.0 243.091995 73.0 261.103699 421.0 262.107513 21.0 273.782013 13.0 314.838898 47.0 332.763092 10.0 332.850189 328.0 332.994293 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345296 PEPMASS=905.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 564.2968 Da; putative annotation: N/A; putative formula: C27H48O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_GA8_01_8456:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345296 SCANS=23757 97.0261 78.0 99.008301 191.0 101.024002 228.0 111.003601 62.0 112.983398 87.0 113.025398 334.0 123.0448 59.0 124.017097 49.0 125.0233 198.0 127.038399 62.0 131.033401 91.0 132.040497 60.0 161.043793 157.0 179.052505 242.0 180.069107 60.0 205.023804 84.0 221.0681 330.0 291.310486 30.0 311.078003 60.0 323.100708 232.0 340.053192 41.0 341.099213 42.0 367.956512 83.0 375.2117 34.0 383.248993 56.0 393.317993 139.0 403.372314 86.0 535.285278 47.0 693.676514 39.0 697.344971 144.0 698.357788 58.0 706.708374 47.0 758.760986 70.0 815.379578 57.0 851.849121 76.0 857.378113 43.0 858.183289 29.0 859.400024 999.0 860.404175 273.0 861.117981 54.0 869.203125 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345297 PEPMASS=811.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-671,667 (delta mass: 424.1952 Da; putative annotation: N/A; putative formula: C19H36O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345297 SCANS=23758 76.937401 11.0 144.118896 15.0 151.036697 23.0 179.033798 138.0 180.038193 60.0 212.039795 13.0 227.004593 31.0 233.088699 20.0 239.014893 20.0 260.013306 15.0 298.984985 30.0 364.192413 23.0 387.216797 999.0 388.214905 34.0 392.231995 17.0 443.215698 12.0 448.0802 12.0 486.971802 13.0 549.052795 19.0 558.983276 20.0 732.068787 18.0 773.06842 17.0 811.429382 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345298 PEPMASS=327.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 68.064 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345298 SCANS=23759 59.0131 400.0 60.9921 171.0 61.985001 200.0 70.027397 171.0 73.024803 171.0 74.020203 171.0 78.959396 999.0 84.050301 171.0 85.028503 200.0 92.991203 171.0 96.967003 999.0 104.723503 171.0 114.934799 171.0 115.041801 200.0 116.031197 200.0 120.972397 171.0 138.983505 400.0 143.043793 171.0 146.037704 200.0 147.072098 171.0 155.065598 171.0 155.466599 171.0 165.033295 999.0 170.945694 171.0 178.992706 171.0 183.099792 171.0 188.409195 171.0 207.049301 200.0 210.087601 171.0 241.009094 799.0 242.996399 171.0 243.452301 171.0 247.284897 171.0 248.945206 171.0 259.023407 171.0 267.2323 200.0 309.082306 200.0 327.084503 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345299 PEPMASS=379.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 37.975 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345299 SCANS=23760 34.968399 211.0 36.964001 999.0 53.041302 90.0 59.018501 105.0 73.028503 105.0 83.010002 90.0 85.321701 90.0 89.021698 316.0 91.024498 90.0 97.029404 211.0 99.044296 90.0 101.016296 316.0 113.027901 90.0 119.029602 211.0 125.026398 105.0 131.028793 90.0 143.033798 105.0 161.049805 316.0 164.014999 90.0 170.997299 90.0 179.054901 211.0 198.994003 90.0 210.983002 105.0 284.999298 90.0 319.225403 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345300 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 132.094 Da; putative annotation: N/A; putative formula: C10H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345300 SCANS=23761 57.033501 417.0 59.012798 703.0 71.012703 311.0 72.992203 518.0 73.028397 293.0 75.007797 180.0 83.049004 216.0 85.028603 503.0 87.007698 363.0 87.044403 188.0 93.033501 527.0 97.028603 247.0 99.044502 236.0 109.064903 283.0 111.044197 218.0 111.080399 194.0 113.023399 366.0 119.049103 384.0 123.080803 270.0 125.059402 235.0 137.060196 239.0 137.096405 186.0 139.076202 251.0 143.049393 385.0 149.096298 233.0 151.112503 195.0 163.039093 354.0 165.091599 196.0 167.106506 185.0 175.112305 245.0 177.127808 217.0 179.070099 202.0 183.102005 476.0 193.122803 298.0 218.974594 439.0 219.138794 612.0 221.117996 224.0 237.1147 235.0 237.148499 471.0 239.129303 215.0 263.129211 355.0 265.084412 703.0 281.105988 190.0 281.139496 596.0 283.15451 240.0 307.118103 408.0 309.133087 191.0 325.092499 252.0 325.128906 999.0 325.166199 698.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345301 PEPMASS=561.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 204.0661 Da; putative annotation: N/A; putative formula: C7H13N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345301 SCANS=23762 55.053902 12.0 66.1502 10.0 66.375099 13.0 69.513397 12.0 82.893204 12.0 92.653702 12.0 97.952202 12.0 100.733002 11.0 148.401093 13.0 165.375305 13.0 181.330505 13.0 191.110001 13.0 245.157104 24.0 313.218597 999.0 334.781189 12.0 339.196899 58.0 357.163788 12.0 357.208008 842.0 425.186096 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345302 PEPMASS=535.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 194.0976 Da; putative annotation: N/A; putative formula: C10H15N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345302 SCANS=23763 59.014198 710.0 71.013702 367.0 73.4226 220.0 74.595001 249.0 89.024696 999.0 96.6091 207.0 101.025703 299.0 132.309494 182.0 165.093307 406.0 186.844696 210.0 341.110596 488.0 535.122681 273.0 535.310486 893.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345303 PEPMASS=1279.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1100.8459 Da; putative annotation: N/A; putative formula: C62H112N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345303 SCANS=23764 89.023598 521.0 101.0233 999.0 104.888298 69.0 113.023499 305.0 119.033897 636.0 120.522102 65.0 137.078506 70.0 143.034805 113.0 161.044098 115.0 179.056 303.0 303.164703 241.0 309.480286 68.0 323.84259 91.0 497.559204 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345304 PEPMASS=736.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 557.3902 Da; putative annotation: N/A; putative formula: C34H55NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:5345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345304 SCANS=23765 59.0126 880.0 61.911999 235.0 71.012604 352.0 73.028297 285.0 78.957703 961.0 79.955902 232.0 80.963898 206.0 83.012497 270.0 85.028099 221.0 87.0075 219.0 89.023003 467.0 91.376297 186.0 101.023003 712.0 106.483803 189.0 113.022903 690.0 114.702599 203.0 142.049301 256.0 153.654205 217.0 161.044693 224.0 176.117401 192.0 177.770905 194.0 180.465302 216.0 183.674393 185.0 193.370804 197.0 200.223404 228.0 201.631805 194.0 205.070297 636.0 214.612701 999.0 241.216095 397.0 255.232101 285.0 341.238892 243.0 350.235413 571.0 413.342407 209.0 473.850006 282.0 570.201599 350.0 598.156616 226.0 640.181274 230.0 736.523376 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345305 PEPMASS=824.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 631.3096 Da; putative annotation: N/A; putative formula: C34H50NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-SA3-CC:scan:7908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345305 SCANS=23766 59.9571 135.0 72.991402 530.0 85.027901 244.0 89.022903 186.0 92.107399 374.0 92.112297 164.0 105.017899 212.0 113.022797 999.0 124.992104 183.0 127.461304 165.0 131.033798 218.0 147.702103 191.0 148.605103 176.0 161.008301 207.0 164.2276 208.0 193.035095 888.0 196.326096 162.0 229.7621 195.0 245.763 186.0 662.326599 513.0 695.304321 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345306 PEPMASS=222.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 112.0162 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6B:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345306 SCANS=23767 51.396301 22.0 58.8979 17.0 66.0345 42.0 66.095299 18.0 66.839302 25.0 73.073898 23.0 81.0215 23.0 83.8937 21.0 92.050102 60.0 95.7799 19.0 96.320503 18.0 106.065598 52.0 109.016403 45.0 110.024498 999.0 115.452698 17.0 116.049896 28.0 118.029198 56.0 134.060501 79.0 135.044495 22.0 136.0401 184.0 137.0112 55.0 150.055801 496.0 160.040298 27.0 162.019104 69.0 163.027298 171.0 168.242905 17.0 173.459 183.0 178.050705 476.0 200.718796 18.0 221.561005 19.0 222.040695 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345307 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 26.9637 Da; putative annotation: N/A; putative formula: C9H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080952:Person17_plasma_youth_NEG:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345307 SCANS=23768 60.798901 106.0 60.799301 111.0 60.799702 93.0 75.140602 99.0 75.141098 107.0 75.141502 96.0 78.114799 92.0 78.115303 94.0 81.203903 97.0 81.497299 92.0 81.497902 94.0 99.846901 102.0 101.244598 107.0 101.245399 119.0 101.246101 105.0 106.033997 92.0 107.049004 253.0 107.049896 412.0 107.050697 447.0 107.051598 327.0 107.052399 139.0 109.905602 114.0 109.906502 237.0 109.907303 362.0 109.908203 401.0 109.909103 318.0 109.909897 158.0 121.337898 93.0 134.057999 229.0 134.059204 586.0 134.060303 920.0 134.061493 999.0 134.062698 758.0 134.063904 372.0 134.970795 114.0 134.972 209.0 134.973206 253.0 134.974304 207.0 134.975494 107.0 140.418106 103.0 140.419403 93.0 163.106598 105.0 163.108093 111.0 164.969498 96.0 164.9711 96.0 164.991898 96.0 169.227493 99.0 169.229095 94.0 171.3694 113.0 171.371094 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345308 PEPMASS=159.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 14.986 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345308 SCANS=23769 41.001598 285.0 57.033199 333.0 59.0103 666.0 61.014599 333.0 61.986698 666.0 73.030602 666.0 83.004799 285.0 90.007004 285.0 97.028198 285.0 99.079498 333.0 102.034798 285.0 113.0868 333.0 115.074203 285.0 116.0532 285.0 123.892197 285.0 131.026703 666.0 144.037094 999.0 158.900894 333.0 159.033798 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345309 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 120.0574 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345309 SCANS=23770 57.033798 118.0 59.012901 362.0 69.033699 99.0 71.012802 166.0 72.992104 425.0 73.028801 343.0 75.007698 351.0 83.0494 114.0 85.028397 272.0 87.007698 330.0 87.044098 143.0 95.049202 133.0 97.028503 183.0 99.007401 89.0 99.044296 255.0 101.0233 154.0 109.028297 102.0 109.0653 150.0 111.044296 223.0 113.023598 130.0 113.060204 147.0 115.039497 111.0 121.064598 94.0 123.044701 152.0 123.0812 90.0 125.023697 99.0 125.059998 188.0 135.080902 108.0 137.059906 284.0 139.075607 170.0 141.054993 146.0 149.059097 94.0 151.075806 148.0 153.091507 97.0 163.076004 141.0 165.0914 107.0 173.0448 129.0 177.091507 147.0 179.107697 120.0 189.091705 113.0 207.100693 101.0 219.629593 420.0 223.097397 89.0 303.142609 97.0 309.099396 88.0 309.136597 106.0 327.10849 136.0 327.145111 153.0 345.111298 675.0 345.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345310 PEPMASS=261.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 112.0165 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:22:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345310 SCANS=23771 59.012901 28.0 71.012901 24.0 73.028503 49.0 75.007797 136.0 78.958 20.0 85.028503 45.0 87.007896 10.0 89.023201 16.0 101.023499 79.0 103.038696 12.0 113.023499 66.0 131.034195 999.0 216.898407 10.0 260.891815 28.0 261.062012 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345311 PEPMASS=393.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309408 Phenyl-butyryl-glutamine (delta mass: 102.0463 Da; putative annotation: N/A; putative formula: C2H7N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345311 SCANS=23772 93.036598 11.0 118.673302 19.0 118.702103 19.0 119.050201 999.0 119.079399 12.0 120.052399 46.0 144.041702 27.0 144.048492 13.0 145.028793 45.0 188.106796 17.0 229.141403 21.0 230.120193 34.0 230.136703 16.0 231.109894 14.0 247.144806 76.0 273.122101 429.0 273.242401 12.0 274.124908 25.0 274.134613 38.0 349.211304 11.0 349.226196 15.0 393.206299 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345312 PEPMASS=275.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 49.9772 Da; putative annotation: N/A; putative formula: C3H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_2:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345312 SCANS=23773 57.033699 27.0 59.012798 105.0 71.012802 125.0 72.992104 31.0 73.028603 47.0 75.007797 236.0 83.012901 75.0 85.028503 93.0 87.007599 41.0 89.023499 98.0 95.012703 26.0 99.007797 25.0 99.044197 24.0 100.039497 68.0 101.0233 96.0 103.0028 54.0 111.996597 17.0 113.023598 144.0 115.003502 34.0 115.019798 216.0 115.852402 18.0 125.023598 28.0 129.019608 76.0 129.368195 18.0 130.016403 86.0 131.012497 77.0 141.304001 18.0 144.032806 44.0 145.013199 33.0 145.029907 35.0 157.014008 33.0 157.030594 49.0 159.027603 37.0 163.0242 22.0 163.060898 63.0 175.023895 25.0 177.039597 36.0 185.025497 18.0 207.050797 999.0 207.085007 32.0 211.615799 17.0 214.055603 16.0 216.026199 17.0 224.702393 39.0 231.050201 24.0 243.032501 25.0 243.066605 17.0 257.046387 18.0 275.058594 154.0 275.09201 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345313 PEPMASS=224.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 62.9876 Da; putative annotation: N/A; putative formula: H2NOP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_E1_603:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345313 SCANS=23774 52.687099 49.0 54.346298 45.0 55.4076 48.0 59.012798 101.0 65.513496 46.0 71.013 166.0 73.028702 183.0 74.333801 48.0 74.592697 54.0 77.680099 55.0 79.966202 50.0 85.028999 116.0 87.008301 215.0 89.024101 86.0 93.249001 43.0 94.981003 53.0 98.017998 63.0 98.024399 999.0 101.024101 847.0 103.658401 50.0 109.213501 49.0 116.035202 63.0 123.901901 259.0 125.900002 184.0 131.034897 184.0 143.034393 253.0 153.099792 51.0 161.045303 669.0 170.403107 54.0 188.0569 57.0 214.0905 53.0 223.799896 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345314 PEPMASS=358.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 162.0514 Da; putative annotation: 1,7-Dimethylxanthine; putative formula: C7H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_106NEG:scan:3809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345314 SCANS=23775 50.615501 20.0 52.141602 16.0 59.4478 17.0 61.660198 18.0 64.058601 17.0 71.137604 18.0 104.928703 36.0 106.845596 22.0 134.061905 268.0 135.065201 207.0 178.052094 999.0 179.034103 28.0 179.055496 856.0 221.308197 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345315 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345315 SCANS=23776 57.033699 271.0 59.012901 543.0 69.033798 188.0 71.013 357.0 72.992203 706.0 73.028603 990.0 75.007797 439.0 81.033699 183.0 83.013 258.0 85.028503 393.0 87.007698 606.0 87.044403 260.0 97.028603 361.0 99.008003 312.0 99.044403 326.0 101.023598 325.0 107.0494 182.0 109.028801 211.0 111.044296 293.0 113.023598 328.0 113.059998 183.0 121.065399 182.0 123.044502 359.0 125.023598 290.0 127.039398 184.0 135.081207 248.0 137.060104 353.0 139.039795 217.0 149.060303 213.0 151.075897 256.0 153.055801 258.0 161.060303 197.0 163.075897 219.0 165.055298 221.0 165.091202 208.0 177.055893 204.0 177.092194 216.0 179.071503 276.0 189.091202 177.0 191.1073 216.0 193.086395 267.0 203.071396 216.0 207.102997 257.0 217.086304 193.0 218.982407 888.0 221.082001 223.0 279.123688 183.0 339.145996 212.0 383.135193 306.0 415.167389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345316 PEPMASS=439.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 278.2244 Da; putative annotation: N/A; putative formula: C18H30O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345316 SCANS=23777 59.0131 150.0 71.013199 249.0 73.028801 48.0 75.008202 104.0 76.999298 24.0 78.024002 27.0 82.566498 29.0 85.029099 102.0 87.213203 27.0 89.024002 86.0 89.553299 28.0 91.912498 63.0 92.431 26.0 97.445 28.0 101.0242 107.0 113.0243 316.0 146.554901 32.0 161.0457 45.0 161.765396 27.0 257.483704 33.0 273.222504 48.0 277.21701 999.0 277.232513 38.0 278.220215 198.0 291.23349 31.0 296.321686 28.0 300.493896 29.0 306.531189 28.0 319.227509 194.0 320.2323 31.0 356.618805 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345317 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 310.1062 Da; putative annotation: N/A; putative formula: C16H22O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345317 SCANS=23778 57.033501 265.0 59.012699 547.0 69.0336 204.0 71.012703 602.0 72.992104 843.0 73.028503 740.0 75.007599 784.0 83.049202 364.0 85.028397 649.0 87.007698 724.0 87.043999 208.0 89.023598 234.0 95.048897 216.0 97.028397 499.0 99.007599 250.0 99.044098 405.0 101.0233 473.0 109.028503 275.0 109.065002 198.0 111.043999 385.0 113.023399 396.0 113.059601 198.0 115.039101 266.0 121.064903 196.0 123.044502 349.0 125.023499 339.0 125.0597 300.0 127.039101 387.0 131.034897 196.0 135.043793 197.0 137.059692 365.0 139.039001 450.0 141.054993 298.0 145.049896 216.0 149.060104 320.0 151.075394 229.0 153.054596 319.0 155.033905 224.0 161.061096 193.0 163.075607 291.0 179.070496 291.0 193.087402 225.0 207.064407 228.0 219.067093 192.0 220.254395 999.0 235.096893 223.0 261.116211 216.0 303.126587 225.0 427.198914 224.0 473.196289 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345318 PEPMASS=563.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 370.2357 Da; putative annotation: N/A; putative formula: C20H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345318 SCANS=23779 53.143101 183.0 59.013199 389.0 71.013397 649.0 72.992599 251.0 73.0289 298.0 75.008301 478.0 75.297501 229.0 85.0075 527.0 89.0243 999.0 100.655403 195.0 101.0243 724.0 113.024803 256.0 118.9244 499.0 119.0355 236.0 125.097397 214.0 163.582703 194.0 193.033096 204.0 193.181793 228.0 219.728897 231.0 235.233902 233.0 321.736206 262.0 377.888489 223.0 563.272217 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345319 PEPMASS=267.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine - 40.0 eV (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345319 SCANS=23780 59.012798 611.0 59.0163 16.0 61.9874 19.0 69.0336 16.0 71.012802 187.0 71.017303 12.0 73.028503 47.0 75.007797 23.0 83.012802 15.0 85.028503 48.0 87.007599 34.0 89.023399 999.0 95.013 20.0 97.028702 13.0 99.007797 46.0 101.023499 226.0 111.007599 12.0 113.014297 11.0 113.023399 292.0 119.033897 30.0 129.018402 105.0 131.033997 78.0 135.030396 19.0 143.0345 24.0 148.9487 15.0 159.029694 14.0 161.045303 31.0 177.039902 163.0 192.975601 11.0 267.072906 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345320 PEPMASS=238.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 103.0156 Da; putative annotation: N/A; putative formula: C5HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-04h-4_IR002__014:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345320 SCANS=23781 61.387699 19.0 61.986698 103.0 63.526699 21.0 65.683197 19.0 66.889999 22.0 70.723801 22.0 75.007004 47.0 91.017502 246.0 94.849899 25.0 102.018204 316.0 107.0131 28.0 108.020302 49.0 109.027901 396.0 111.006798 25.0 122.036301 31.0 124.015099 51.0 133.028397 26.0 135.007599 999.0 136.016006 31.0 137.0233 34.0 145.721802 23.0 149.023193 37.0 152.010406 150.0 153.018005 430.0 165.018005 184.0 166.026794 41.0 176.010498 152.0 177.018494 237.0 194.081802 43.0 238.035706 166.0 238.072006 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345321 PEPMASS=617.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0878 Da; putative annotation: N/A; putative formula: C19H26N2O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345321 SCANS=23782 57.033699 22.0 59.013 93.0 62.031898 20.0 71.013298 133.0 74.0243 301.0 75.008102 98.0 85.029099 337.0 95.013802 102.0 96.959702 52.0 100.121101 25.0 103.003403 47.0 113.024498 999.0 121.029602 973.0 153.016693 31.0 162.056396 359.0 163.040405 269.0 163.058304 31.0 173.972504 37.0 175.024902 440.0 176.028702 28.0 192.0672 106.0 193.051498 37.0 203.033798 26.0 242.013 791.0 242.997406 327.0 243.016602 73.0 248.024704 51.0 265.048492 222.0 273.01889 32.0 276.130402 25.0 278.927002 27.0 297.062103 48.0 309.136414 24.0 319.04361 45.0 331.025696 439.0 332.028015 138.0 388.838806 24.0 403.196686 44.0 423.089508 276.0 424.092712 51.0 449.867798 24.0 558.521118 24.0 616.166199 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345322 PEPMASS=378.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 72.0328 Da; putative annotation: N/A; putative formula: C2H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD4-0803-NEG:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345322 SCANS=23783 128.039505 343.0 143.0495 181.0 146.0504 183.0 249.0634 478.0 272.104492 999.0 306.083191 821.0 306.101807 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345323 PEPMASS=553.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 342.0719 Da; putative annotation: N/A; putative formula: C15H22N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345323 SCANS=23784 56.975601 94.0 59.012901 460.0 62.376301 104.0 71.013 418.0 72.798897 111.0 85.028198 126.0 89.0233 544.0 96.9589 732.0 101.023598 510.0 103.7416 107.0 113.023598 554.0 119.034203 170.0 178.900604 114.0 179.056396 179.0 187.4254 113.0 193.071198 297.0 217.686096 285.0 217.712494 644.0 227.948898 114.0 303.167206 197.0 313.153809 123.0 355.125793 481.0 517.178528 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345324 PEPMASS=615.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 258.1661 Da; putative annotation: N/A; putative formula: C14H28P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_21:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345324 SCANS=23785 105.3563 78.0 138.007599 78.0 148.740494 78.0 193.695694 78.0 223.2556 78.0 284.243286 640.0 284.248688 312.0 327.238586 461.0 328.225311 86.0 329.256805 211.0 330.24649 476.0 357.170197 702.0 450.17511 835.0 482.414307 78.0 553.518372 78.0 555.276917 468.0 555.284302 445.0 555.291809 694.0 555.306824 405.0 555.310608 640.0 555.317993 999.0 555.321777 936.0 555.3255 211.0 555.3255 554.0 555.333008 959.0 556.295776 281.0 613.040527 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345325 PEPMASS=411.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 322.1785 Da; putative annotation: N/A; putative formula: C11H26N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2015_2:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345325 SCANS=23786 50.443401 54.0 52.082699 64.0 52.849499 51.0 55.0186 58.0 57.0345 75.0 58.264999 60.0 59.013802 833.0 61.988201 363.0 71.013901 633.0 72.993202 999.0 79.948402 70.0 85.030098 147.0 86.695801 62.0 89.024597 103.0 97.377403 68.0 102.877403 61.0 103.004204 117.0 113.0243 260.0 120.076103 63.0 381.192596 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345326 PEPMASS=261.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C4:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345326 SCANS=23787 50.9739 59.0 57.033798 106.0 59.013302 659.0 65.002701 116.0 66.809097 67.0 69.001801 61.0 71.013199 131.0 73.029198 118.0 75.008202 178.0 83.013603 371.0 85.029297 93.0 87.045097 176.0 89.023903 90.0 97.029198 190.0 99.008797 82.0 101.024498 93.0 111.008698 264.0 125.060898 100.0 125.097603 81.0 127.040199 487.0 129.019699 105.0 136.988098 237.0 157.087997 134.0 159.029007 79.0 161.484497 75.0 187.098099 141.0 199.024704 999.0 215.093094 121.0 239.916107 82.0 261.133789 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345327 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 114.0677 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:8161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345327 SCANS=23788 81.0243 235.0 82.033997 51.0 108.678596 20.0 109.018303 999.0 110.027397 407.0 152.114304 33.0 168.862701 62.0 180.103607 527.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345328 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 44.9701 Da; putative annotation: N/A; putative formula: C25H37N9O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_E9:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345328 SCANS=23789 53.700401 248.0 59.0131 536.0 61.981899 253.0 65.241096 228.0 68.5737 249.0 71.013199 672.0 72.592598 217.0 80.704498 276.0 89.024101 999.0 99.826302 251.0 101.024498 332.0 122.332703 261.0 125.024498 774.0 293.090088 556.0 346.897308 298.0 433.717804 274.0 437.511414 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345329 PEPMASS=521.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 328.204 Da; putative annotation: N/A; putative formula: C21H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345329 SCANS=23790 59.012402 278.0 62.2607 141.0 64.735001 150.0 71.012199 221.0 72.991699 236.0 75.007202 229.0 78.554001 181.0 85.027802 636.0 94.511597 162.0 113.023201 999.0 113.0298 171.0 118.440498 172.0 125.189201 178.0 136.383301 175.0 149.057404 196.0 213.836502 195.0 345.208191 908.0 497.437592 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345330 PEPMASS=293.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345330 SCANS=23791 60.983398 86.0 71.215897 164.0 74.259598 89.0 76.0513 84.0 79.955803 125.0 80.9636 74.0 81.033203 96.0 83.848 83.0 91.584297 90.0 93.033302 100.0 96.958603 80.0 107.011803 95.0 108.879997 74.0 119.048698 600.0 136.015396 189.0 140.526199 76.0 147.043793 491.0 149.023499 82.0 151.038696 190.0 156.997894 79.0 161.021194 83.0 161.059601 123.0 166.026001 78.0 175.037903 108.0 177.053604 110.0 191.736603 110.0 205.049805 999.0 212.212402 87.0 222.039597 84.0 249.039703 242.0 254.203903 79.0 293.032013 174.0 293.068512 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345331 PEPMASS=279.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345331 SCANS=23792 83.947502 10.0 85.029297 880.0 89.486198 13.0 96.960197 22.0 111.008904 359.0 129.019608 999.0 154.998795 96.0 173.009293 902.0 235.083801 16.0 253.056198 10.0 279.05011 26.0 279.075195 23.0 279.163788 26.0 279.232208 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345332 PEPMASS=397.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 188.1115 Da; putative annotation: N/A; putative formula: C13H17O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_A1-A12_NEG:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345332 SCANS=23793 141.0914 46.0 173.524597 41.0 181.083801 108.0 183.099396 63.0 209.078796 999.0 210.082001 67.0 379.159485 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345333 PEPMASS=439.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 132.0705 Da; putative annotation: N/A; putative formula: C6H13OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:3594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345333 SCANS=23794 128.036697 72.0 131.069397 544.0 190.081207 87.0 195.802597 44.0 207.079193 46.0 263.094696 103.0 263.106201 77.0 307.095215 999.0 307.135712 111.0 335.085907 116.0 377.115112 185.0 395.177185 189.0 439.141113 265.0 439.185486 265.0 439.232788 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345334 PEPMASS=329.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 80.063 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345334 SCANS=23795 71.518501 30.0 82.746101 38.0 92.2855 37.0 98.917503 37.0 108.429398 36.0 121.751099 40.0 149.058701 39.0 166.673004 35.0 205.087494 43.0 221.0811 144.0 222.210693 98.0 222.233505 38.0 231.065994 107.0 231.100998 46.0 241.1595 625.0 245.1185 935.0 245.146698 77.0 249.076706 999.0 328.985504 45.0 329.138885 110.0 329.272797 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345335 PEPMASS=274.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 100.053 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:9882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345335 SCANS=23796 128.034103 762.0 174.051804 999.0 181.898499 454.0 186.884201 230.0 202.085297 478.0 230.127106 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345336 PEPMASS=182.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 93.0504 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345336 SCANS=23797 58.037399 74.0 59.013199 297.0 60.016499 129.0 61.065102 72.0 68.627602 65.0 69.441299 70.0 71.013397 768.0 71.510696 70.0 72.016701 617.0 74.032303 94.0 74.961098 77.0 75.640198 76.0 86.032501 110.0 89.024101 328.0 90.027298 203.0 101.0243 342.0 102.027702 529.0 124.551498 89.0 124.561401 76.0 164.064499 155.0 182.075394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345337 PEPMASS=597.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 418.2938 Da; putative annotation: N/A; putative formula: C23H46O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345337 SCANS=23798 59.012199 106.0 59.805099 46.0 71.010696 53.0 73.027496 46.0 81.036102 46.0 83.011497 53.0 87.005997 106.0 89.021896 309.0 97.029602 159.0 101.023598 405.0 102.381302 46.0 112.6847 46.0 113.019096 53.0 113.186501 46.0 115.040604 53.0 119.0345 106.0 125.028198 46.0 129.013107 46.0 131.035507 46.0 143.033997 306.0 161.044693 999.0 163.030396 46.0 164.903793 46.0 168.416199 46.0 179.055099 827.0 181.241302 46.0 182.910095 46.0 221.070999 46.0 251.076706 46.0 254.154694 46.0 254.993301 53.0 255.114502 46.0 263.074799 159.0 281.081909 53.0 341.112488 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345338 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 116.047 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D5:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345338 SCANS=23799 57.033798 160.0 59.013199 935.0 71.013298 403.0 72.992401 183.0 73.028801 158.0 75.008202 213.0 78.958504 261.0 83.050003 271.0 85.028801 272.0 87.008598 253.0 87.044701 166.0 89.024101 449.0 95.049797 92.0 97.029198 221.0 97.065697 135.0 99.0448 230.0 99.081299 109.0 101.024498 246.0 109.065598 139.0 111.045303 153.0 111.081299 114.0 113.024399 297.0 115.039703 229.0 119.034798 129.0 123.045097 202.0 123.081497 107.0 125.024399 100.0 125.060898 198.0 127.040199 141.0 129.055801 237.0 131.071304 258.0 139.076797 132.0 145.086899 763.0 146.090393 119.0 147.045105 633.0 147.065994 590.0 147.092896 141.0 152.996094 124.0 159.030106 249.0 165.055695 96.0 165.092697 140.0 173.081802 126.0 175.097595 488.0 181.072205 101.0 195.065796 107.0 201.041 199.0 283.15509 159.0 327.10849 265.0 327.145111 999.0 327.181213 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345339 PEPMASS=226.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 47.9401 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Nov_m22:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345339 SCANS=23800 57.029598 98.0 59.008701 114.0 68.992599 24.0 71.0084 408.0 71.074898 15.0 71.811897 29.0 73.024498 35.0 78.954803 682.0 79.9533 60.0 80.961502 33.0 83.010002 132.0 85.026199 109.0 87.005997 120.0 89.021599 149.0 92.926399 66.0 96.959396 18.0 96.968697 392.0 97.028603 17.0 99.007896 546.0 101.023399 29.0 108.019302 32.0 110.9842 62.0 111.007896 318.0 112.987198 999.0 113.023499 18.0 113.990601 32.0 115.0028 63.0 117.018303 22.0 124.006699 136.0 124.014503 19.0 129.018494 178.0 131.626404 17.0 135.030701 81.0 136.932007 17.0 142.676697 15.0 142.998001 87.0 151.025406 174.0 154.011093 22.0 161.044693 87.0 166.017593 26.0 167.020493 83.0 168.027802 105.0 168.042694 115.0 170.937698 17.0 173.008194 163.0 179.055496 355.0 180.059097 19.0 191.020401 19.0 208.986801 17.0 226.996704 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345340 PEPMASS=353.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cinchonamine CollisionEnergy:205060 (delta mass: 57.9632 Da; putative annotation: N/A; putative formula: H-2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_163_H3_DD_Neg:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345340 SCANS=23801 251.136002 91.0 284.949097 106.0 291.217804 13.0 295.186096 999.0 309.10199 26.0 335.218811 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345341 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:21:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345341 SCANS=23802 51.7999 12.0 55.992802 18.0 94.058998 18.0 94.065399 217.0 108.044601 44.0 109.039803 14.0 122.060402 397.0 122.07 14.0 134.060501 15.0 136.039398 28.0 136.076096 999.0 138.055298 133.0 138.964493 34.0 139.050003 17.0 146.060806 20.0 154.959 27.0 164.071198 259.0 181.990997 27.0 182.045105 38.0 182.064804 27.0 182.081802 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345342 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:5739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345342 SCANS=23803 59.013199 578.0 69.033897 50.0 71.013298 106.0 72.992599 33.0 83.013496 80.0 85.029099 82.0 87.008499 445.0 91.883904 27.0 97.029404 128.0 99.008797 97.0 99.817802 21.0 111.009697 31.0 112.399902 22.0 113.024498 36.0 127.040199 23.0 129.019394 267.0 141.019501 64.0 157.050095 28.0 159.029602 98.0 180.478607 22.0 191.056 99.0 201.0401 138.0 209.065994 27.0 251.077103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345343 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_18:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345343 SCANS=23804 57.033699 116.0 59.012901 529.0 67.017799 227.0 69.033699 163.0 71.012901 284.0 72.992104 200.0 73.028603 255.0 75.007797 563.0 77.456802 114.0 78.958397 179.0 83.012802 170.0 85.028297 588.0 87.007698 256.0 93.033401 178.0 95.013 187.0 97.028702 225.0 99.007698 218.0 101.023499 289.0 103.771797 123.0 109.028297 155.0 111.008003 362.0 111.044601 220.0 125.023697 210.0 127.039597 174.0 128.010895 174.0 129.018997 224.0 137.023895 200.0 139.003204 428.0 143.034607 187.0 149.060501 313.0 152.210999 132.0 153.018707 267.0 165.1138 113.0 171.029999 130.0 204.103195 215.0 204.522507 140.0 218.228302 124.0 225.717804 230.0 247.108597 365.0 291.061798 207.0 291.099609 999.0 291.143005 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345344 PEPMASS=228.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 26.8729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345344 SCANS=23805 54.360199 14.0 55.716301 14.0 55.909199 14.0 66.202698 14.0 67.499496 14.0 92.084198 13.0 104.9925 12.0 109.523697 15.0 118.156998 14.0 121.371803 13.0 132.426804 13.0 132.980896 76.0 138.965103 17.0 160.975494 137.0 160.983002 17.0 182.9543 134.0 184.557098 14.0 184.970093 15.0 188.974899 19.0 189.182404 13.0 202.068497 11.0 202.078598 999.0 203.082001 153.0 210.9505 43.0 216.968307 35.0 228.935394 32.0 228.960403 28.0 229.145599 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345345 PEPMASS=906.617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 727.5612 Da; putative annotation: N/A; putative formula: C42H73N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Nov_m15:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345345 SCANS=23806 68.685402 19.0 69.491203 16.0 71.0084 999.0 72.011703 25.0 72.988098 38.0 73.024498 144.0 78.037201 19.0 78.954803 410.0 83.010101 73.0 85.026299 212.0 87.005997 128.0 89.021599 562.0 90.695999 18.0 95.012398 80.0 97.028397 74.0 99.924698 115.0 101.023499 578.0 108.203903 21.0 110.983704 24.0 113.023499 406.0 115.919601 197.0 116.919899 40.0 116.927498 556.0 117.927696 120.0 118.925903 24.0 119.033997 121.0 131.034103 47.0 143.034103 77.0 143.251602 19.0 144.922897 21.0 152.9953 111.0 161.0448 105.0 179.055496 212.0 200.728104 23.0 237.222397 100.0 255.232101 79.0 280.264008 203.0 283.264893 33.0 407.258911 31.0 536.504578 31.0 680.547424 102.0 698.559082 171.0 699.557373 27.0 860.611023 786.0 861.615417 379.0 862.617981 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345346 PEPMASS=507.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 346.1272 Da; putative annotation: Harpagide; putative formula: C15H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097148_n:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345346 SCANS=23807 59.012299 744.0 61.078999 254.0 61.720299 231.0 63.806499 263.0 71.012299 864.0 71.049698 242.0 76.735001 281.0 78.147598 263.0 85.028 581.0 88.3769 257.0 89.022797 999.0 89.114899 291.0 99.0075 422.0 101.022903 773.0 113.022903 891.0 116.502098 269.0 119.033302 411.0 137.5896 314.0 139.087402 289.0 143.0336 412.0 258.007111 375.0 475.408813 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345347 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 162.0529 Da; putative annotation: D-Fructose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A1:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345347 SCANS=23808 50.788399 276.0 51.765701 268.0 57.441399 294.0 57.445702 305.0 59.013199 632.0 63.214199 372.0 63.620701 293.0 76.5606 316.0 84.562202 323.0 89.023903 999.0 101.0243 444.0 105.985703 348.0 108.665298 335.0 117.8423 325.0 118.1689 422.0 179.056396 536.0 223.685898 377.0 280.910797 341.0 383.121307 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345348 PEPMASS=261.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 129.9801 Da; putative annotation: N/A; putative formula: C6H-2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS146:global_negative_QC9_3:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345348 SCANS=23809 113.0896 13.0 130.069702 151.0 131.055496 336.0 174.071503 10.0 179.015594 14.0 217.161499 28.0 218.148605 319.0 219.039505 202.0 220.323593 14.0 243.064499 115.0 244.035294 999.0 244.971405 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345349 PEPMASS=407.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345349 SCANS=23810 57.0336 165.0 59.012798 545.0 59.303902 121.0 69.0336 232.0 71.012703 336.0 72.991997 362.0 73.012001 133.0 73.028397 394.0 75.007599 461.0 77.832802 139.0 80.963997 157.0 83.049103 303.0 85.028397 589.0 87.0075 350.0 97.028702 337.0 99.043999 305.0 101.023399 407.0 107.049599 167.0 109.028603 226.0 110.124702 146.0 111.043999 316.0 112.039497 203.0 115.039101 176.0 122.060303 170.0 123.044197 235.0 124.039902 212.0 125.060204 137.0 127.075401 143.0 136.039597 185.0 138.055603 383.0 141.054794 152.0 152.070007 164.0 158.204697 143.0 193.225204 138.0 215.105606 137.0 219.809296 374.0 219.836502 528.0 319.159088 149.0 329.112793 157.0 331.1297 166.0 361.1362 330.0 371.130402 242.0 407.145813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345350 PEPMASS=251.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 101.0734 Da; putative annotation: N/A; putative formula: C5H12NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:4775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345350 SCANS=23811 81.033401 72.0 109.028099 209.0 122.031303 251.0 122.039902 221.0 150.029297 229.0 150.0383 33.0 177.056 71.0 179.108002 965.0 207.100296 999.0 251.156403 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345351 PEPMASS=455.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 304.0587 Da; putative annotation: N/A; putative formula: C18H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345351 SCANS=23812 59.012901 455.0 71.012802 398.0 72.991997 855.0 73.028397 604.0 75.007698 274.0 83.0131 335.0 85.028503 441.0 87.007797 650.0 87.043999 244.0 88.526802 192.0 89.023102 265.0 95.048798 263.0 97.028801 226.0 99.044197 311.0 101.023102 266.0 105.242203 222.0 107.048897 236.0 113.023201 335.0 116.927696 337.0 125.059898 220.0 133.050003 397.0 135.081299 215.0 151.0755 265.0 161.059692 242.0 163.074997 240.0 167.069504 186.0 177.093002 218.0 220.327698 999.0 229.086594 242.0 255.106293 268.0 300.167694 210.0 411.13031 378.0 455.1203 736.0 455.161102 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345352 PEPMASS=401.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 220.0452 Da; putative annotation: N/A; putative formula: C6H12N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345352 SCANS=23813 53.588799 115.0 59.012699 244.0 64.376198 107.0 66.771301 174.0 71.012802 234.0 77.512199 116.0 89.023201 383.0 101.022797 205.0 110.216003 111.0 116.6157 119.0 127.050598 135.0 128.034607 726.0 134.1577 126.0 146.170898 133.0 148.878296 148.0 163.060593 999.0 167.217697 116.0 205.071396 181.0 209.091705 151.0 222.030304 167.0 223.082108 188.0 289.57901 124.0 295.103088 620.0 306.200989 147.0 363.560089 122.0 401.164398 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345353 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 408.1795 Da; putative annotation: N/A; putative formula: C22H32O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345353 SCANS=23814 55.017899 178.0 57.033699 235.0 59.012901 365.0 71.013 272.0 72.992104 533.0 73.028397 731.0 75.007698 486.0 83.049103 180.0 85.028702 397.0 87.007896 410.0 87.0439 287.0 89.023804 246.0 95.048897 191.0 97.028503 354.0 99.007797 317.0 99.044197 377.0 101.0233 328.0 108.404503 182.0 109.028397 280.0 111.008102 202.0 111.044601 358.0 112.9851 267.0 113.023697 280.0 116.927498 264.0 123.043602 234.0 125.023697 236.0 125.058601 164.0 135.044601 179.0 137.060104 365.0 139.039398 356.0 139.075195 194.0 143.0336 212.0 151.039505 253.0 153.054504 214.0 160.8414 366.0 161.059601 183.0 162.839005 317.0 165.055603 253.0 169.514404 167.0 179.071396 206.0 218.670898 999.0 218.698196 673.0 250.949295 160.0 300.991211 163.0 303.145386 256.0 569.229309 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345354 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 384.2149 Da; putative annotation: N/A; putative formula: C20H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1p:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345354 SCANS=23815 52.083099 24.0 58.808399 33.0 59.012199 214.0 61.9869 251.0 69.098297 52.0 69.102097 66.0 71.012299 174.0 73.027901 30.0 73.918503 25.0 89.022903 343.0 96.958603 32.0 101.006302 27.0 101.023003 66.0 113.023102 111.0 119.0336 66.0 125.0233 157.0 131.033707 44.0 149.044907 35.0 179.054993 467.0 191.055206 971.0 192.058899 36.0 206.044601 35.0 221.754593 30.0 271.0242 109.0 287.055695 44.0 339.087799 128.0 367.212708 677.0 368.214294 45.0 394.068909 109.0 413.083008 46.0 529.266113 999.0 530.269775 50.0 531.151428 69.0 575.120178 439.0 575.198486 236.0 575.275879 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345355 PEPMASS=551.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 390.2253 Da; putative annotation: N/A; putative formula: C19H34O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:3076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345355 SCANS=23816 52.368099 78.0 55.018501 89.0 59.013802 637.0 68.995796 999.0 71.013802 320.0 73.029404 305.0 74.415604 93.0 75.192299 86.0 83.352798 85.0 85.029404 142.0 89.0243 111.0 91.462898 830.0 93.607597 107.0 101.024399 300.0 112.985703 514.0 123.008698 215.0 124.016502 318.0 161.045303 291.0 188.797897 114.0 255.159393 145.0 309.689392 117.0 373.223999 481.0 483.187408 473.0 505.264587 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345356 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345356 SCANS=23817 57.033401 187.0 59.012798 547.0 69.033501 239.0 71.012703 374.0 72.991898 753.0 73.028503 512.0 75.007599 667.0 81.033401 249.0 83.049004 290.0 85.028297 634.0 87.007599 694.0 87.044403 192.0 95.0494 224.0 97.028503 324.0 99.007797 182.0 99.044296 306.0 101.0233 317.0 107.049202 296.0 109.0289 192.0 111.044098 312.0 112.0392 190.0 113.023201 311.0 115.039101 321.0 121.065498 192.0 123.044098 359.0 124.038902 158.0 125.0243 197.0 125.059898 335.0 127.039001 249.0 129.017502 153.0 135.0439 187.0 137.060303 240.0 139.039398 296.0 139.075394 218.0 149.059906 210.0 151.0383 155.0 153.055206 291.0 163.075699 203.0 167.070999 167.0 177.0923 238.0 181.087006 213.0 205.086105 202.0 209.082001 208.0 225.767807 306.0 231.064896 207.0 373.027191 162.0 395.130493 315.0 399.123199 151.0 431.143585 999.0 431.204407 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345357 PEPMASS=491.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 254.1675 Da; putative annotation: N/A; putative formula: C11H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ114_neg_1:scan:3229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345357 SCANS=23818 57.0336 538.0 59.012798 691.0 69.0336 163.0 71.012802 331.0 71.049202 253.0 72.992302 360.0 73.028503 380.0 78.917801 324.0 79.956596 197.0 80.915703 417.0 83.049103 372.0 85.028503 259.0 87.007896 327.0 95.049103 210.0 96.959099 438.0 97.028603 303.0 97.064796 208.0 111.044197 229.0 111.080002 169.0 112.9851 164.0 115.038902 203.0 116.927597 226.0 121.065498 260.0 125.0233 182.0 125.059799 230.0 126.9039 340.0 127.039398 193.0 133.064697 158.0 135.044998 219.0 135.080902 227.0 137.059494 160.0 175.112198 201.0 177.091003 155.0 217.121094 191.0 220.2686 777.0 271.168793 208.0 297.185211 183.0 297.222412 200.0 299.202606 162.0 303.160309 224.0 309.182312 158.0 315.196289 176.0 315.233307 230.0 341.211914 275.0 359.22229 223.0 385.243286 231.0 403.254303 252.0 429.222198 178.0 447.244202 632.0 491.232086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345358 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 304.1678 Da; putative annotation: N/A; putative formula: C18H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ68_neg_1:scan:2930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345358 SCANS=23819 57.0336 586.0 59.012901 863.0 71.012802 193.0 71.049301 166.0 72.992302 337.0 73.028503 347.0 75.0075 144.0 79.956497 220.0 80.9161 164.0 80.964401 204.0 83.0494 193.0 85.028503 305.0 87.007698 463.0 87.043999 172.0 95.0494 187.0 96.959 668.0 97.028503 188.0 97.065498 167.0 99.044197 268.0 109.065201 174.0 111.044403 144.0 113.0597 301.0 116.927803 286.0 121.065399 156.0 123.080704 222.0 125.023201 168.0 125.059898 173.0 126.904503 308.0 135.080795 155.0 137.059494 186.0 139.038696 187.0 139.075104 237.0 149.096298 232.0 151.112 149.0 153.091293 187.0 160.841003 200.0 175.1129 159.0 191.105698 153.0 217.158905 193.0 220.283005 544.0 269.193207 143.0 303.159393 283.0 331.189087 160.0 331.229187 277.0 375.217102 250.0 393.2323 190.0 419.208313 172.0 437.21579 454.0 463.195404 272.0 481.201294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345359 PEPMASS=378.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 49.0246 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:8041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345359 SCANS=23820 57.033699 10.0 59.013 13.0 85.028801 17.0 86.032501 15.0 91.912498 12.0 99.044899 22.0 101.0242 14.0 121.029404 46.0 122.037399 16.0 132.022095 14.0 135.044998 58.0 136.048401 39.0 146.960999 20.0 149.018204 21.0 149.024307 531.0 150.027405 44.0 150.032394 214.0 151.0354 46.0 163.039993 28.0 164.048004 347.0 165.055695 655.0 166.058701 128.0 167.071304 13.0 167.138794 10.0 174.955902 110.0 180.042892 34.0 181.087402 30.0 187.097305 18.0 195.066101 188.0 196.070007 40.0 207.066406 16.0 209.072296 19.0 221.082001 10.0 259.024597 11.0 259.996002 13.0 267.687103 10.0 283.097198 13.0 284.101013 17.0 314.097107 12.0 314.115906 400.0 315.119385 170.0 316.121796 27.0 327.114197 16.0 329.139587 999.0 330.142914 481.0 331.144714 87.0 335.0401 15.0 343.119293 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345360 PEPMASS=438.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 263.9297 Da; putative annotation: N/A; putative formula: C6HO10P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:5786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345360 SCANS=23821 59.012501 224.0 71.012497 61.0 72.9916 51.0 74.023201 158.0 75.006897 60.0 78.957497 83.0 85.028099 267.0 87.007698 49.0 89.022697 97.0 90.931801 84.0 95.012398 133.0 96.967903 51.0 99.006699 167.0 103.002296 51.0 106.926804 45.0 110.973999 85.0 111.007202 57.0 112.936501 145.0 112.983902 77.0 113.022797 999.0 114.054901 47.0 114.933197 77.0 120.897598 130.0 124.0056 58.0 127.871803 118.0 144.942001 220.0 148.908005 259.0 148.936798 97.0 150.905304 153.0 156.957001 83.0 158.957596 62.0 162.839706 211.0 172.951599 103.0 175.023193 369.0 176.902603 232.0 178.900696 66.0 184.952393 104.0 192.064896 107.0 192.957199 124.0 193.068497 119.0 200.946198 206.0 202.947601 187.0 220.560501 47.0 233.622192 47.0 288.966797 356.0 290.963013 202.0 326.9422 714.0 394.896088 92.0 438.887604 681.0 438.95401 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345361 PEPMASS=465.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 96.0487 Da; putative annotation: N/A; putative formula: C6H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345361 SCANS=23822 57.0336 379.0 59.012798 875.0 71.012802 352.0 72.992104 848.0 73.028503 259.0 80.964302 415.0 83.049202 256.0 85.028397 445.0 87.007797 999.0 89.023102 227.0 95.049202 311.0 96.959198 293.0 99.007797 285.0 99.044098 281.0 101.023399 330.0 109.028397 249.0 111.007599 405.0 111.044296 422.0 113.0233 362.0 115.0392 321.0 116.927696 447.0 123.044197 384.0 123.080498 221.0 125.023499 359.0 125.059898 250.0 139.039307 243.0 147.0811 280.0 149.060196 242.0 150.890594 221.0 159.080902 272.0 161.096298 218.0 163.075806 291.0 173.096695 304.0 175.075394 218.0 187.112396 294.0 189.091904 305.0 203.070801 231.0 209.706802 297.0 211.162903 244.0 215.107605 316.0 229.123093 404.0 231.139694 217.0 255.138107 233.0 303.503387 264.0 361.12851 292.0 379.105194 230.0 405.118713 367.0 423.095703 279.0 423.132507 320.0 449.109009 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345362 PEPMASS=742.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 549.2446 Da; putative annotation: N/A; putative formula: C26H31N9O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345362 SCANS=23823 71.012199 146.0 71.012802 267.0 71.013397 375.0 71.013901 321.0 71.014503 194.0 72.992599 203.0 72.993103 196.0 85.027603 150.0 85.028297 304.0 85.029099 464.0 85.0298 449.0 85.030502 286.0 85.031303 134.0 95.013702 144.0 113.0215 298.0 113.022697 622.0 113.023804 967.0 113.025002 969.0 113.0261 626.0 113.027199 305.0 175.021698 197.0 175.023895 300.0 175.026093 288.0 175.028305 182.0 193.033096 161.0 193.035706 187.0 198.087708 178.0 198.090393 294.0 198.093002 340.0 198.095703 241.0 213.111404 161.0 213.114395 253.0 213.117294 258.0 213.1203 167.0 228.133301 339.0 228.136505 574.0 228.139801 713.0 228.143097 533.0 228.146301 305.0 258.141693 172.0 258.145599 301.0 258.149506 402.0 258.153503 322.0 258.15741 191.0 302.127014 274.0 302.131989 599.0 302.136993 950.0 302.141907 999.0 302.146912 666.0 302.151886 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345363 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmol Hydrochloride (delta mass: 78.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S001:scan:9675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345363 SCANS=23824 121.029602 186.0 122.036003 373.0 182.062103 680.0 183.058197 171.0 197.0802 999.0 231.965897 514.0 233.987595 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345364 PEPMASS=555.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 212.0455 Da; putative annotation: N/A; putative formula: C2H4N12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345364 SCANS=23825 51.251801 56.0 59.012299 182.0 69.029297 62.0 71.012299 154.0 74.204697 64.0 89.023102 73.0 91.901703 103.0 95.670998 66.0 101.023201 98.0 116.801903 71.0 149.059799 299.0 157.085297 112.0 161.059601 141.0 165.054703 525.0 167.034897 89.0 175.096603 122.0 179.070404 999.0 181.050598 100.0 182.0578 212.0 195.065796 457.0 196.073593 105.0 197.045197 294.0 197.081406 724.0 213.076599 120.0 241.107697 96.0 249.077301 104.0 311.076813 88.0 341.089203 206.0 343.11969 374.0 368.876892 79.0 393.156311 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345365 PEPMASS=224.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 54.982 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC17:scan:7840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345365 SCANS=23826 123.0467 815.0 133.588806 95.0 151.041107 999.0 208.980896 804.0 223.026398 329.0 223.026398 558.0 223.028793 234.0 223.028793 513.0 223.028793 904.0 223.035904 95.0 223.076202 212.0 224.019394 737.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345366 PEPMASS=601.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 408.3895 Da; putative annotation: N/A; putative formula: C26H52N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray004_MX746019_negLIPIDS_39-039:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345366 SCANS=23827 54.472599 116.0 59.013699 343.0 71.013298 216.0 72.995102 149.0 75.009102 346.0 85.029404 441.0 85.0345 206.0 99.005501 95.0 111.008698 161.0 113.024498 999.0 113.030403 132.0 117.008904 146.0 149.935898 95.0 175.020996 186.0 175.027405 256.0 184.878601 105.0 186.882095 109.0 186.885895 107.0 192.562103 110.0 214.047302 303.0 214.059006 101.0 272.802704 99.0 277.218597 105.0 285.040588 180.0 313.845398 110.0 313.852112 108.0 325.238892 135.0 363.220001 96.0 417.312897 164.0 429.372589 380.0 464.893799 115.0 465.303009 298.0 466.307098 93.0 493.444885 93.0 505.868988 205.0 513.914978 93.0 528.397827 152.0 533.777283 140.0 565.443176 145.0 565.454224 112.0 582.321777 146.0 583.233093 153.0 583.250671 163.0 583.401672 119.0 584.229797 95.0 584.247375 92.0 587.391174 183.0 587.401489 177.0 601.239197 157.0 601.423096 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345367 PEPMASS=194.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 29.8695 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:5799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345367 SCANS=23828 53.961899 83.0 56.3358 89.0 67.878197 94.0 75.007599 169.0 83.697701 96.0 87.0075 235.0 105.017899 535.0 125.195702 107.0 129.018097 508.0 146.495697 101.0 146.882095 121.0 147.029007 268.0 186.547607 97.0 194.905502 999.0 195.050903 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345368 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 190.1365 Da; putative annotation: N/A; putative formula: C13H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_102:scan:3582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345368 SCANS=23829 51.471001 173.0 57.033199 934.0 59.0126 999.0 61.921101 200.0 71.012604 190.0 72.991898 358.0 73.028099 604.0 75.008102 179.0 80.964203 260.0 85.028 359.0 87.007401 448.0 87.043602 424.0 97.064003 269.0 99.006798 258.0 99.043198 415.0 111.078903 230.0 113.021004 214.0 113.058403 210.0 121.064796 212.0 123.078796 294.0 126.903198 251.0 127.074799 255.0 140.912903 194.0 149.098099 284.0 155.8134 196.0 189.125595 241.0 203.141296 265.0 217.161499 263.0 231.175201 295.0 275.200409 339.0 280.136688 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345369 PEPMASS=809.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 614.25 Da; putative annotation: N/A; putative formula: C33H38N6O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0_Control_2_NEG:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345369 SCANS=23830 367.124512 27.0 368.125702 28.0 387.143402 56.0 403.142487 25.0 416.151398 19.0 417.153992 185.0 421.149994 10.0 471.166809 23.0 535.200684 23.0 564.201904 24.0 565.211426 608.0 577.208191 21.0 581.203796 18.0 583.227112 42.0 595.215576 310.0 599.211914 28.0 611.209473 55.0 612.220825 66.0 613.233521 662.0 619.218079 64.0 649.230225 27.0 667.234192 155.0 713.254395 188.0 725.269287 30.0 732.30603 18.0 743.26593 406.0 743.401428 10.0 755.263916 36.0 760.263489 42.0 761.288879 999.0 773.272705 250.0 778.280518 17.0 779.294312 61.0 790.27002 22.0 791.300171 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345370 PEPMASS=709.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 232.1071 Da; putative annotation: N/A; putative formula: C10H12N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345370 SCANS=23831 52.497898 38.0 55.454399 35.0 56.367599 35.0 74.845703 41.0 75.904198 40.0 75.972504 41.0 79.560402 38.0 83.049896 256.0 84.919601 43.0 87.542198 52.0 89.247002 39.0 91.914101 62.0 100.618896 42.0 108.563599 40.0 119.027702 46.0 121.029503 102.0 128.797195 39.0 134.639999 47.0 139.871201 43.0 143.421906 45.0 147.635101 39.0 169.014099 77.0 205.087006 374.0 206.089996 50.0 223.131699 191.0 227.068893 578.0 228.072098 85.0 245.191299 46.0 249.110794 308.0 263.126312 999.0 264.129608 83.0 291.121399 192.0 294.695892 48.0 327.123993 618.0 327.21759 66.0 328.127106 129.0 349.105896 939.0 350.1091 241.0 351.109406 64.0 413.200195 47.0 417.453705 47.0 459.561401 53.0 486.682404 47.0 617.277222 50.0 622.184204 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345371 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 219.0739 Da; putative annotation: N/A; putative formula: C8H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RM_BESC-904-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run914:scan:4104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345371 SCANS=23832 54.319199 11.0 59.013199 92.0 71.013298 103.0 72.9925 13.0 79.495796 12.0 84.8815 12.0 89.0242 293.0 92.391602 11.0 101.024399 138.0 113.024399 46.0 119.035103 96.0 128.035294 999.0 131.034897 71.0 149.045593 545.0 166.039597 14.0 166.054306 293.0 179.055893 44.0 221.067001 21.0 239.077301 301.0 248.057693 107.0 286.077698 35.0 368.121399 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345372 PEPMASS=1047.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4825 Da; putative annotation: N/A; putative formula: C45H72O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:4457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345372 SCANS=23833 72.799698 62.0 75.565498 57.0 85.028603 230.0 89.023499 582.0 95.012299 104.0 97.028503 80.0 101.023399 348.0 113.023399 830.0 119.034401 109.0 125.023697 81.0 142.026398 91.0 143.0345 213.0 161.044998 192.0 162.141495 68.0 172.307007 60.0 179.054504 142.0 214.789001 64.0 223.207001 74.0 225.159302 133.0 240.712601 70.0 276.540192 66.0 379.645905 66.0 411.328308 104.0 429.338287 556.0 506.938995 70.0 525.359314 107.0 555.372986 258.0 573.378601 477.0 591.387207 79.0 705.422119 198.0 723.440125 156.0 735.432617 176.0 885.489319 999.0 1047.546143 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345373 PEPMASS=1153.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 974.5017 Da; putative annotation: N/A; putative formula: C52H66N10O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345373 SCANS=23834 85.028503 164.0 88.9002 62.0 89.023399 544.0 95.012901 118.0 101.023499 389.0 106.169601 77.0 113.023499 511.0 114.202698 71.0 119.033897 111.0 125.022903 70.0 126.904297 112.0 142.026794 90.0 143.034302 95.0 161.0448 445.0 179.056396 132.0 220.507904 267.0 416.797394 80.0 455.387787 68.0 463.206512 70.0 465.665314 79.0 506.755402 71.0 793.473022 126.0 955.528687 999.0 1117.575317 276.0 1153.513794 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345374 PEPMASS=1159.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 978.6117 Da; putative annotation: N/A; putative formula: C55H86N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345374 SCANS=23835 53.249699 13.0 53.2519 25.0 57.033798 21.0 58.005001 15.0 59.0103 24.0 59.0131 367.0 69.033897 49.0 71.013298 153.0 72.156403 22.0 72.992302 32.0 73.0289 189.0 81.0336 12.0 83.013397 13.0 85.028999 166.0 86.000397 92.0 87.0084 161.0 87.044601 68.0 89.024002 80.0 99.045197 28.0 101.0242 70.0 103.039703 66.0 109.029503 18.0 110.520401 13.0 113.0242 22.0 115.039902 157.0 119.035004 36.0 127.040001 57.0 131.035004 215.0 143.034897 284.0 145.0504 92.0 161.045807 13.0 163.061203 241.0 169.108307 29.0 169.123398 999.0 169.138199 29.0 178.049393 13.0 178.757202 12.0 187.133606 33.0 203.498505 12.0 205.071899 302.0 231.033798 12.0 247.083405 63.0 258.731506 13.0 309.119598 14.0 339.254486 50.0 431.087891 15.0 479.249298 628.0 544.601318 13.0 607.255676 15.0 649.379883 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345375 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 68.0255 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345375 SCANS=23836 59.012299 292.0 61.986801 139.0 68.996696 63.0 71.0121 130.0 72.991402 140.0 73.027802 149.0 75.007301 69.0 83.012299 67.0 83.0485 73.0 85.027702 233.0 87.007103 118.0 87.043602 333.0 89.022797 67.0 99.043602 225.0 101.023003 79.0 107.085197 65.0 111.043404 89.0 111.079498 62.0 113.022697 137.0 115.038597 163.0 125.022797 124.0 125.059402 219.0 127.038803 72.0 131.034607 68.0 139.038895 70.0 139.075104 382.0 141.054703 61.0 142.979095 75.0 144.998199 61.0 151.075302 85.0 157.016296 71.0 157.034805 99.0 159.031494 77.0 163.059799 344.0 169.049393 69.0 169.0858 115.0 171.028198 74.0 172.992706 110.0 184.948898 130.0 184.976395 106.0 185.011703 204.0 185.0298 259.0 186.968796 196.0 187.096405 128.0 201.0755 75.0 213.041 84.0 213.075699 170.0 230.981293 135.0 231.0513 324.0 231.086899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345376 PEPMASS=443.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 84.0974 Da; putative annotation: N/A; putative formula: C6H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC104:scan:4352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345376 SCANS=23837 53.301998 74.0 54.712601 79.0 56.005199 77.0 57.679298 87.0 59.376099 78.0 62.963501 85.0 64.130501 81.0 64.6642 88.0 70.3638 101.0 91.906601 797.0 94.251801 107.0 100.757599 105.0 102.949402 106.0 112.9842 152.0 122.251602 94.0 359.154114 999.0 397.234497 171.0 410.999115 115.0 421.941895 110.0 427.217285 232.0 442.247192 124.0 443.239502 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345377 PEPMASS=835.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 674.3004 Da; putative annotation: N/A; putative formula: C42H38N6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345377 SCANS=23838 59.012901 521.0 62.441002 313.0 70.233498 301.0 71.012703 780.0 73.028297 513.0 75.456703 417.0 79.018097 453.0 79.363602 289.0 83.012901 999.0 89.138397 350.0 99.007401 827.0 101.023399 707.0 113.022903 548.0 115.038803 359.0 117.055 554.0 125.0233 693.0 139.038605 535.0 149.702194 448.0 161.044098 360.0 303.139099 620.0 303.180603 829.0 365.134003 350.0 367.770508 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345378 PEPMASS=215.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 50.8295 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345378 SCANS=23839 52.367401 18.0 54.657001 16.0 55.358299 15.0 59.0135 22.0 59.0882 18.0 67.116699 20.0 71.135002 17.0 73.364799 16.0 78.959198 84.0 80.731903 17.0 85.029602 170.0 86.032799 19.0 98.4888 21.0 100.615799 17.0 101.024902 116.0 103.040298 114.0 103.920601 38.0 104.044098 31.0 118.1418 21.0 122.8936 94.0 123.005798 116.0 124.009003 29.0 125.872902 31.0 126.880798 158.0 126.912804 26.0 128.877396 25.0 129.019104 999.0 129.102905 27.0 130.0224 329.0 131.025604 104.0 131.082397 138.0 140.685593 19.0 141.066696 74.0 142.371506 21.0 147.029602 415.0 148.033096 166.0 149.036301 33.0 157.862503 720.0 159.859604 402.0 169.011093 289.0 170.014603 85.0 170.869995 23.0 171.242905 19.0 172.866196 23.0 173.105194 23.0 195.007996 21.0 196.010803 38.0 215.009094 134.0 216.012695 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345379 PEPMASS=711.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 534.3202 Da; putative annotation: N/A; putative formula: C31H50O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345379 SCANS=23840 57.0336 251.0 59.012901 305.0 69.0336 189.0 71.012901 293.0 72.992104 331.0 73.028603 322.0 75.007896 176.0 83.049202 219.0 85.028503 467.0 87.007698 354.0 87.044296 360.0 97.028603 176.0 99.007599 997.0 99.043999 360.0 101.023499 159.0 109.065002 123.0 111.007599 115.0 111.044098 143.0 112.984596 257.0 113.0233 507.0 121.064903 116.0 125.059601 124.0 137.059998 125.0 141.018402 999.0 159.029099 237.0 163.0392 204.0 217.391006 616.0 275.164886 122.0 289.1427 112.0 303.290588 149.0 315.196594 133.0 317.175995 145.0 319.193604 111.0 329.176697 225.0 331.192413 321.0 333.17099 122.0 345.1698 213.0 347.18689 267.0 349.20459 138.0 361.16571 117.0 363.179993 204.0 367.212708 199.0 381.194794 132.0 445.330292 201.0 489.324585 287.0 533.309875 387.0 535.327087 311.0 675.337585 258.0 677.356323 120.0 711.360718 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345380 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 122.0735 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345380 SCANS=23841 57.033699 129.0 59.012901 423.0 69.033798 95.0 71.012901 183.0 72.992104 521.0 73.028503 313.0 75.007797 314.0 83.013 96.0 83.0495 117.0 85.028503 311.0 87.007797 342.0 87.044296 153.0 97.028503 188.0 99.007896 90.0 99.044403 160.0 101.023598 141.0 109.028702 109.0 109.065399 92.0 111.044403 169.0 113.023598 114.0 113.060097 116.0 115.039299 118.0 121.065102 109.0 123.044601 170.0 125.059998 151.0 127.039398 91.0 135.080505 105.0 137.059906 153.0 139.039795 101.0 139.075897 103.0 149.060394 120.0 151.075394 187.0 153.054703 97.0 163.075607 109.0 165.055298 102.0 165.091599 137.0 169.050095 89.0 177.092102 103.0 179.070404 110.0 193.087006 115.0 219.030106 92.0 219.055603 358.0 221.083099 89.0 303.155701 103.0 323.115692 131.0 327.10791 128.0 341.123993 132.0 359.095612 118.0 359.132599 999.0 359.173096 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345381 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 102.0473 Da; putative annotation: N/A; putative formula: C8H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ156_neg_1:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345381 SCANS=23842 57.0336 424.0 59.013 859.0 59.537102 220.0 71.012901 379.0 72.992104 999.0 73.028503 483.0 75.007896 268.0 79.373398 231.0 80.490997 231.0 83.049103 296.0 85.028397 723.0 87.007896 705.0 96.959099 500.0 97.028503 278.0 99.044098 293.0 101.023598 376.0 111.0084 241.0 113.0233 227.0 115.039497 237.0 116.928101 316.0 119.0495 240.0 121.064903 282.0 123.043701 264.0 123.080597 371.0 125.060303 267.0 133.065399 228.0 135.080093 315.0 137.060196 276.0 149.059906 326.0 149.096695 240.0 163.075195 314.0 175.076294 294.0 177.091599 239.0 189.092194 426.0 191.1064 230.0 203.108002 241.0 205.086304 246.0 215.143707 251.0 225.076904 318.0 259.134003 414.0 277.10791 265.0 277.143799 300.0 285.111298 238.0 303.124115 341.0 321.133789 348.0 365.121704 296.0 409.115814 224.0 427.164398 262.0 471.11319 799.0 471.15509 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345382 PEPMASS=267.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 102.1066 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:15_b3t1__double_KO:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345382 SCANS=23843 78.958 215.0 81.044899 108.0 85.028099 81.0 90.987 71.0 93.0448 100.0 96.958801 84.0 101.023399 80.0 101.422501 75.0 103.038696 77.0 105.728203 72.0 110.071404 583.0 112.051102 82.0 122.024101 135.0 129.018295 999.0 129.102493 149.0 130.086502 232.0 147.0289 822.0 154.060806 178.0 169.097794 222.0 198.918793 135.0 205.1465 96.0 223.155899 325.0 267.146698 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345383 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 298.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345383 SCANS=23844 59.012501 861.0 61.987 170.0 68.994102 99.0 71.012398 412.0 72.991699 284.0 75.007301 283.0 85.028099 999.0 87.007301 136.0 89.023003 163.0 92.994499 118.0 95.012497 141.0 99.007401 250.0 101.023102 104.0 111.007401 271.0 113.023201 753.0 114.026398 96.0 129.018097 216.0 131.033905 113.0 135.028595 183.0 149.044601 452.0 151.000305 295.0 165.016098 211.0 193.0345 110.0 228.989197 106.0 240.989197 113.0 248.996506 130.0 254.906906 452.0 264.9888 118.0 266.984894 147.0 274.881012 152.0 276.889008 200.0 290.986389 120.0 292.983704 127.0 294.899414 482.0 302.9841 102.0 314.872803 184.0 314.987488 103.0 328.98111 107.0 336.855804 129.0 340.979889 122.0 346.993408 100.0 354.864807 105.0 358.889404 104.0 364.983185 140.0 370.8685 371.0 392.851593 638.0 393.848694 147.0 394.848602 150.0 400.985596 97.0 412.825012 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345384 PEPMASS=505.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 336.2294 Da; putative annotation: N/A; putative formula: C14H33N4O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345384 SCANS=23845 50.870899 15.0 57.033001 31.0 65.276497 18.0 72.987602 39.0 72.991699 688.0 75.007202 116.0 75.139999 20.0 87.043602 98.0 91.798798 131.0 95.049004 20.0 107.965797 19.0 109.027901 32.0 121.028198 650.0 122.032898 21.0 123.0438 999.0 124.0466 27.0 134.035995 26.0 135.0439 442.0 137.023102 27.0 150.032104 21.0 151.038803 598.0 151.051102 24.0 156.246002 20.0 161.023102 117.0 179.033997 730.0 181.064697 44.0 193.049301 46.0 197.044601 548.0 197.060196 34.0 203.355392 20.0 205.159302 33.0 206.057098 24.0 211.060501 59.0 216.988693 24.0 218.928406 25.0 267.064392 26.0 300.617096 24.0 503.340912 29.0 503.412201 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345385 PEPMASS=354.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GalacturonicAcid (delta mass: 161.0683 Da; putative annotation: N/A; putative formula: C6H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345385 SCANS=23846 83.445602 77.0 85.029198 301.0 89.024498 83.0 101.024399 173.0 112.040298 133.0 113.024696 816.0 127.039902 76.0 129.019699 138.0 131.035294 529.0 133.014404 110.0 157.014603 96.0 174.040695 479.0 175.024902 425.0 177.614502 75.0 183.913605 515.0 192.051804 999.0 193.0354 98.0 201.924896 81.0 239.904602 108.0 253.790207 78.0 257.914215 156.0 261.292389 84.0 276.074585 102.0 354.104187 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345386 PEPMASS=367.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 188.068 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run166:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345386 SCANS=23847 59.013199 103.0 71.013298 102.0 85.029099 17.0 87.008598 12.0 89.0242 178.0 101.0243 60.0 113.024399 114.0 115.020798 87.0 119.035004 81.0 125.024498 13.0 127.040001 23.0 143.034805 35.0 157.031403 49.0 161.045502 37.0 169.031403 22.0 179.056198 277.0 187.041794 170.0 205.052704 63.0 277.073395 167.0 277.102814 11.0 289.092712 23.0 307.105408 18.0 323.5849 11.0 367.105194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345387 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 150.0318 Da; putative annotation: Phloroacetophenone; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:6222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345387 SCANS=23848 53.397598 104.0 56.3703 95.0 59.0131 432.0 60.376499 112.0 66.2612 94.0 68.027702 110.0 71.0131 227.0 84.620003 115.0 89.0242 380.0 103.651901 100.0 113.024498 145.0 123.044899 856.0 125.0243 309.0 147.289795 111.0 167.034805 999.0 169.014404 528.0 209.046097 394.0 305.317688 114.0 310.005707 113.0 316.122314 129.0 329.088196 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345388 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 324.1049 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:BP_906_NEG:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345388 SCANS=23849 177.186203 111.0 206.268204 125.0 232.610001 122.0 251.081207 122.0 341.111694 329.0 383.116608 562.0 386.233185 125.0 413.649414 119.0 443.148285 220.0 485.157288 127.0 503.157501 999.0 545.170471 705.0 566.352295 124.0 574.971985 131.0 599.588501 141.0 605.205383 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345389 PEPMASS=250.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 101.0485 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345389 SCANS=23850 57.033501 156.0 58.028801 73.0 59.012798 213.0 69.033699 56.0 71.012802 405.0 72.992104 120.0 73.028503 145.0 75.007797 140.0 78.9179 161.0 80.964104 112.0 83.012901 76.0 85.028503 300.0 87.007698 529.0 87.044197 48.0 89.023399 229.0 96.959 124.0 97.028702 108.0 98.023804 54.0 99.007797 87.0 100.039398 999.0 101.023399 352.0 103.919403 61.0 111.007797 183.0 111.044197 70.0 112.984703 275.0 113.023499 168.0 115.039101 52.0 115.9198 101.0 116.034401 140.0 125.023499 75.0 127.0392 60.0 128.0345 76.0 129.018494 843.0 130.049896 134.0 131.034195 51.0 139.039505 68.0 143.034103 172.0 160.061005 51.0 168.889297 248.0 170.890106 85.0 180.912094 401.0 204.087601 82.0 207.0448 70.0 248.899902 98.0 249.019699 69.0 249.061996 157.0 249.098404 188.0 249.834 111.0 250.093201 122.0 250.144897 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345390 PEPMASS=422.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 257.0904 Da; putative annotation: N/A; putative formula: C12H19NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345390 SCANS=23851 59.0131 156.0 64.5644 96.0 71.012802 918.0 72.992203 261.0 75.007698 301.0 80.645401 102.0 80.963799 121.0 85.029099 187.0 87.008202 187.0 89.023598 102.0 90.219704 111.0 110.024101 168.0 112.039902 103.0 115.0028 999.0 124.039803 141.0 126.055199 139.0 129.018494 891.0 147.029007 799.0 152.034805 160.0 152.071594 133.0 154.0504 525.0 184.060806 820.0 205.851105 103.0 212.057693 161.0 221.8936 279.0 296.230896 107.0 422.1138 326.0 422.157593 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345391 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_066:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345391 SCANS=23852 57.033501 999.0 59.0126 849.0 69.033302 224.0 71.012703 260.0 72.991898 388.0 73.028702 251.0 81.033401 246.0 83.049202 364.0 85.028 288.0 87.008598 208.0 95.048698 242.0 97.027802 307.0 97.064499 332.0 109.063904 515.0 111.043098 515.0 123.080101 628.0 125.059898 294.0 125.095398 582.0 135.079697 191.0 138.962601 211.0 151.075195 749.0 151.110703 195.0 158.706497 169.0 169.086105 444.0 182.955307 297.0 195.065796 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345392 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 200.1206 Da; putative annotation: N/A; putative formula: C7H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_017:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345392 SCANS=23853 57.033401 687.0 59.012798 999.0 60.785198 141.0 63.835098 157.0 69.808701 140.0 71.012802 248.0 71.0495 237.0 72.991798 503.0 73.028397 694.0 75.007698 177.0 83.049202 196.0 85.028397 331.0 87.007202 592.0 87.043999 289.0 96.958603 283.0 97.028603 250.0 97.065498 194.0 99.006599 194.0 99.043404 324.0 101.023499 233.0 109.064301 265.0 111.006203 144.0 111.043297 377.0 111.803398 149.0 116.927299 322.0 121.064598 163.0 123.044098 186.0 123.079597 282.0 125.023804 227.0 125.059898 288.0 127.037003 199.0 135.081406 181.0 137.096603 281.0 139.076004 295.0 151.075104 239.0 153.090698 223.0 159.257004 164.0 161.096207 251.0 165.0923 205.0 173.093796 212.0 177.124802 185.0 217.123093 211.0 277.181213 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345393 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 116.063 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345393 SCANS=23854 57.033501 345.0 59.012901 728.0 71.012604 352.0 72.992104 984.0 73.028297 651.0 75.0075 669.0 81.033401 231.0 83.048698 221.0 85.028198 397.0 87.007797 851.0 95.048897 275.0 97.028297 495.0 99.0075 362.0 99.0438 323.0 101.0233 454.0 107.048798 292.0 109.028 268.0 109.064598 273.0 111.007698 237.0 111.043999 400.0 113.023102 387.0 113.059601 245.0 115.0392 194.0 123.043999 593.0 125.023399 413.0 125.059799 236.0 127.038902 280.0 129.019196 230.0 133.065002 241.0 135.080597 241.0 137.0242 212.0 137.059799 292.0 139.038696 347.0 141.055496 192.0 149.059204 306.0 151.076004 256.0 153.055206 200.0 160.8414 241.0 163.037903 186.0 163.076401 270.0 165.054596 416.0 167.035095 233.0 183.065201 192.0 187.074097 221.0 191.070404 189.0 201.093094 192.0 219.101303 194.0 222.238007 358.0 303.126404 216.0 473.159485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345394 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345394 SCANS=23855 59.012798 591.0 71.012703 248.0 72.991898 106.0 75.007797 367.0 85.028702 187.0 87.007797 924.0 89.023399 362.0 94.028801 499.0 101.0233 109.0 104.274498 90.0 111.007599 390.0 113.023697 296.0 117.018402 134.0 122.346802 104.0 131.033997 105.0 159.029099 438.0 161.030502 126.0 161.044601 999.0 181.070206 194.0 182.574493 89.0 189.039703 156.0 204.295898 94.0 205.097198 242.0 207.050995 139.0 221.205902 127.0 221.227798 111.0 249.005997 108.0 249.059799 341.0 249.093399 516.0 249.1241 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345395 PEPMASS=331.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345395 SCANS=23856 71.024597 167.0 71.024902 229.0 71.025101 190.0 72.008499 162.0 72.008797 247.0 72.009102 241.0 72.009399 153.0 73.040001 186.0 73.040298 325.0 73.040604 434.0 73.040901 348.0 73.0411 205.0 74.023903 366.0 74.0242 689.0 74.024498 999.0 74.024803 901.0 74.025101 556.0 74.025398 237.0 87.056099 167.0 87.056503 203.0 87.0569 150.0 96.009102 149.0 110.0242 174.0 110.024696 234.0 110.025299 189.0 113.034103 167.0 113.034698 372.0 113.035301 594.0 113.035896 639.0 113.0364 431.0 113.037003 221.0 116.0709 142.0 116.071503 214.0 116.072098 205.0 119.049103 157.0 119.049698 263.0 119.050301 316.0 119.050903 231.0 126.043098 184.0 126.043701 203.0 129.103104 191.0 129.103897 185.0 163.0401 147.0 180.064301 210.0 180.065506 380.0 180.066605 525.0 180.067795 439.0 180.068893 263.0 277.08139 165.0 277.083588 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345396 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 96.0206 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345396 SCANS=23857 50.259701 66.0 55.570499 71.0 56.687698 63.0 59.012299 296.0 59.875999 66.0 61.9869 103.0 62.351101 85.0 70.295303 86.0 71.012299 259.0 72.991302 181.0 73.028 315.0 80.963699 115.0 83.048302 80.0 85.028198 126.0 87.007202 91.0 87.974602 72.0 96.9589 96.0 99.007401 175.0 101.023201 148.0 107.049301 98.0 113.023003 226.0 114.189697 76.0 115.002098 101.0 117.017899 999.0 123.043999 99.0 125.023201 195.0 130.981903 125.0 133.0495 248.0 137.022995 114.0 143.033997 195.0 144.998093 93.0 147.028503 225.0 147.065002 89.0 151.038193 121.0 156.998001 517.0 171.013702 140.0 174.955307 146.0 178.645004 89.0 187.008804 135.0 197.093094 105.0 202.071701 589.0 211.059494 142.0 212.9729 91.0 215.004593 112.0 221.119995 82.0 229.019196 88.0 241.020294 191.0 251.077805 113.0 287.078308 810.0 287.123901 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345397 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 320.1266 Da; putative annotation: N/A; putative formula: C10H20N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345397 SCANS=23858 50.035999 224.0 51.667 193.0 59.012798 722.0 66.369301 224.0 71.012901 284.0 72.992203 660.0 73.028503 609.0 74.576797 217.0 75.007797 551.0 79.956299 361.0 80.963997 379.0 81.033501 270.0 85.0289 311.0 87.007698 417.0 87.043999 224.0 95.049004 226.0 97.028397 406.0 99.007401 353.0 107.048798 239.0 109.028198 242.0 111.007896 349.0 111.0438 334.0 112.930397 211.0 113.023201 365.0 113.059799 325.0 121.065102 239.0 125.060204 226.0 127.038498 285.0 133.065094 239.0 137.060898 254.0 139.076706 292.0 145.100601 198.0 147.0439 249.0 149.060104 356.0 149.095993 268.0 149.832596 232.0 153.054596 235.0 162.382202 241.0 175.075195 420.0 177.0569 241.0 203.069901 230.0 219.459396 999.0 219.485901 796.0 229.085297 280.0 231.102402 252.0 258.747314 260.0 303.1604 403.0 319.114502 224.0 513.16687 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345398 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 276.1004 Da; putative annotation: N/A; putative formula: C8H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345398 SCANS=23859 57.0336 232.0 59.012798 534.0 69.033401 206.0 71.012703 310.0 72.992104 830.0 73.028503 999.0 75.007797 510.0 81.033401 225.0 83.012802 229.0 85.028297 326.0 87.007698 542.0 87.043999 284.0 95.049004 253.0 97.028503 442.0 99.007698 356.0 99.044296 405.0 101.023201 409.0 107.049202 264.0 109.028503 245.0 111.007401 299.0 111.044098 272.0 113.023499 337.0 113.059402 267.0 115.038902 196.0 121.064697 228.0 123.044098 296.0 125.023499 269.0 125.0597 242.0 127.039001 183.0 135.044006 296.0 137.059906 306.0 139.038895 354.0 141.054993 180.0 149.059799 216.0 151.0392 191.0 151.075607 199.0 153.054901 330.0 165.054993 323.0 179.070496 264.0 181.0495 218.0 191.070801 194.0 195.065506 197.0 203.107407 165.0 219.053604 521.0 219.079605 172.0 221.080597 188.0 243.100998 190.0 277.107697 174.0 303.135712 165.0 513.177917 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345399 PEPMASS=306.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 93.0936 Da; putative annotation: N/A; putative formula: C7H11NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345399 SCANS=23860 59.012299 26.0 71.012199 36.0 74.023201 76.0 75.007103 44.0 78.957497 999.0 79.955803 145.0 80.9636 276.0 87.007103 245.0 90.000198 25.0 93.9711 32.0 96.967903 441.0 99.006798 38.0 103.918098 30.0 110.034203 169.0 112.0383 36.0 112.986 83.0 114.054199 136.0 115.001999 57.0 122.997498 28.0 124.0056 453.0 126.001198 25.0 126.902901 36.0 128.033096 30.0 132.010696 226.0 133.012497 274.0 134.016006 90.0 142.049103 23.0 142.996704 198.0 143.043594 27.0 154.048904 21.0 171.004501 97.0 173.007401 74.0 174.014893 26.0 176.994003 94.0 177.031906 23.0 186.038895 240.0 187.070908 52.0 194.914505 75.0 195.004501 358.0 216.104904 22.0 218.120102 27.0 225.097504 27.0 234.116104 21.0 243.078796 23.0 245.095001 334.0 261.89209 35.0 262.121399 145.0 263.041412 36.0 306.049408 477.0 306.110199 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345400 PEPMASS=388.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 79.9538 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH2-0803-NEG:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345400 SCANS=23861 87.007599 257.0 96.958702 999.0 170.044403 180.0 290.09079 313.0 308.046906 81.0 308.08609 322.0 370.045593 88.0 388.039398 181.0 388.06781 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345401 PEPMASS=675.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 514.2643 Da; putative annotation: N/A; putative formula: C23H38N4O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345401 SCANS=23862 55.017899 97.0 58.005402 78.0 59.012798 426.0 61.0285 110.0 69.033501 86.0 71.012802 141.0 71.241302 54.0 72.992104 139.0 73.028503 217.0 75.007896 295.0 79.017899 117.0 79.813301 54.0 80.964401 73.0 81.0336 69.0 83.012901 357.0 84.020798 89.0 85.0289 134.0 95.013397 63.0 96.9589 71.0 97.028801 272.0 99.007698 540.0 99.014099 71.0 99.044296 126.0 101.023598 320.0 105.054802 202.0 109.028801 226.0 113.023697 251.0 114.0317 177.0 115.039299 120.0 125.023804 122.0 127.039703 79.0 128.010696 118.0 137.024704 68.0 139.039001 71.0 141.054794 140.0 143.034103 270.0 143.069901 54.0 163.060196 61.0 172.0737 164.0 187.061401 125.0 213.575104 53.0 303.165894 83.0 307.14151 66.0 397.720703 68.0 563.572876 56.0 573.277283 183.0 617.304321 686.0 618.305786 91.0 632.336914 64.0 675.309509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345402 PEPMASS=311.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 82.2668 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:3728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345402 SCANS=23863 155.048004 360.0 169.361496 259.0 229.038696 999.0 230.001404 229.0 237.3573 635.0 252.241699 860.0 253.143005 387.0 267.303101 760.0 268.112 181.0 293.422302 590.0 294.34079 476.0 311.486298 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345403 PEPMASS=337.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 144.0943 Da; putative annotation: N/A; putative formula: C11H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_065:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345403 SCANS=23864 54.3195 188.0 57.033401 858.0 59.0126 888.0 63.4076 212.0 71.013199 276.0 72.992104 363.0 73.028198 441.0 83.048897 301.0 85.028099 507.0 95.048698 202.0 97.028099 416.0 97.063797 269.0 111.043602 240.0 121.063103 380.0 123.080803 288.0 125.060097 379.0 127.037697 252.0 135.079605 510.0 136.074997 638.0 147.081406 257.0 149.096497 276.0 152.071899 375.0 161.095398 358.0 163.076004 254.0 163.113098 280.0 177.091507 222.0 177.125397 248.0 178.291702 223.0 187.110794 712.0 189.090698 332.0 200.035995 290.0 205.121506 457.0 231.097504 319.0 249.151398 291.0 275.131805 217.0 293.136993 440.0 337.126709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345404 PEPMASS=320.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 118.0271 Da; putative annotation: N/A; putative formula: C5H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:31_b1t3_wt:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345404 SCANS=23865 82.485603 40.0 103.947701 42.0 125.2444 35.0 130.086899 42.0 131.9048 33.0 143.057602 38.0 153.492096 34.0 198.560303 37.0 200.072098 100.0 202.087006 999.0 246.077194 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345405 PEPMASS=850.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 542.4639 Da; putative annotation: N/A; putative formula: C35H62N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-GM_n:scan:4563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345405 SCANS=23866 75.036102 78.0 78.958 101.0 87.003098 86.0 87.008003 981.0 89.023499 179.0 89.270798 74.0 97.028801 80.0 100.039597 156.0 101.023399 212.0 109.441704 75.0 113.024101 87.0 142.050507 126.0 152.994995 118.0 157.043503 96.0 161.0448 111.0 170.045395 156.0 215.798492 174.0 241.0121 92.0 255.233307 449.0 290.088287 999.0 305.024902 106.0 327.233612 237.0 520.823608 97.0 581.186218 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345406 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 164.1199 Da; putative annotation: N/A; putative formula: C11H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-88:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345406 SCANS=23867 59.0135 491.0 59.906898 87.0 61.9879 42.0 71.013603 142.0 72.992897 999.0 74.0243 34.0 75.008598 788.0 83.050201 128.0 86.000801 31.0 87.008598 998.0 103.003601 332.0 103.920097 32.0 115.920097 31.0 125.096703 43.0 127.075798 61.0 132.042801 30.0 153.090302 30.0 163.112396 82.0 171.102005 39.0 175.112198 33.0 179.107407 410.0 181.123001 200.0 185.118393 37.0 189.128296 33.0 191.107498 95.0 193.123001 95.0 201.112793 32.0 205.123306 126.0 209.117996 258.0 217.122894 222.0 221.118195 166.0 223.134506 43.0 226.120605 900.0 227.127899 445.0 228.1315 33.0 235.133194 150.0 253.143494 80.0 254.986099 195.0 269.138885 39.0 274.047913 132.0 280.859894 108.0 291.141388 36.0 297.133911 618.0 298.136902 96.0 302.995514 34.0 311.037109 34.0 329.046906 72.0 330.991486 111.0 357.175201 79.0 359.170502 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345407 PEPMASS=566.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 376.1382 Da; putative annotation: N/A; putative formula: C17H20N4O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345407 SCANS=23868 52.5112 26.0 59.0131 39.0 61.8055 29.0 71.013199 45.0 72.992599 34.0 73.589203 28.0 76.405899 26.0 79.078201 26.0 82.6717 29.0 84.924698 32.0 86.184898 30.0 87.0084 32.0 91.9132 58.0 96.008598 48.0 96.959801 32.0 98.024696 52.0 109.029503 33.0 111.008797 36.0 113.024399 35.0 114.056099 69.0 115.076599 57.0 127.040497 36.0 128.035202 84.0 129.056 32.0 130.087204 74.0 135.045303 62.0 137.229004 30.0 140.117096 30.0 144.045303 147.0 145.098602 37.0 146.045593 48.0 146.061096 501.0 146.066803 35.0 159.066101 307.0 176.7202 30.0 187.007095 93.0 190.050903 999.0 191.054794 160.0 207.287796 33.0 220.108902 45.0 229.098495 36.0 240.952805 29.0 244.130798 34.0 255.089294 37.0 325.493103 34.0 343.271698 34.0 345.698212 31.0 376.501892 36.0 477.748505 34.0 485.54129 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345408 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Asn (delta mass: 97.0163 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_07:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345408 SCANS=23869 78.959297 517.0 109.042198 203.0 113.035698 825.0 114.0205 621.0 127.052902 437.0 128.032898 219.0 131.045898 999.0 242.080399 603.0 321.084412 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345409 PEPMASS=250.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C2:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345409 SCANS=23870 54.2729 145.0 54.699402 143.0 59.0131 729.0 61.7869 145.0 71.013298 265.0 85.029198 265.0 88.0401 455.0 89.024002 409.0 94.029297 194.0 101.0243 354.0 112.040298 901.0 119.035004 358.0 142.050903 999.0 160.061707 363.0 234.722595 180.0 250.145401 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345410 PEPMASS=355.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 96.0196 Da; putative annotation: N/A; putative formula: CN6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345410 SCANS=23871 59.016399 31.0 71.009399 62.0 72.988899 31.0 75.007797 26.0 78.958199 194.0 85.0299 31.0 96.969902 93.0 105.017197 26.0 113.026398 31.0 118.946899 31.0 120.954002 26.0 125.0186 26.0 126.776802 26.0 133.049103 26.0 150.982193 31.0 152.522995 31.0 152.992004 843.0 154.3526 26.0 154.593704 26.0 161.042694 31.0 171.006607 93.0 174.973297 62.0 186.982803 31.0 190.981903 31.0 192.983704 316.0 195.830795 26.0 204.988007 26.0 207.409698 26.0 210.989197 26.0 226.970901 26.0 235.0103 26.0 241.011597 999.0 242.968307 26.0 243.845306 26.0 244.985596 26.0 259.019287 62.0 262.99939 31.0 281.003998 31.0 293.041412 26.0 332.036987 26.0 332.664703 26.0 332.782593 26.0 333.059601 586.0 333.541901 26.0 334.109406 26.0 334.266113 26.0 334.551392 26.0 336.07489 26.0 354.992004 31.0 355.280701 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345411 PEPMASS=744.562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 485.5392 Da; putative annotation: N/A; putative formula: C35H67NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090013:080_MSmeg_WT1:scan:3300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345411 SCANS=23872 78.958397 653.0 85.030502 19.0 96.970001 89.0 109.976601 22.0 118.9935 17.0 120.9692 45.0 138.979401 100.0 168.988495 20.0 178.036697 21.0 206.0345 15.0 223.000504 23.0 241.010895 474.0 242.016403 52.0 581.471313 161.0 582.447998 25.0 582.474121 769.0 623.480774 180.0 624.486084 999.0 625.481079 64.0 726.515198 451.0 726.553284 69.0 744.531921 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345412 PEPMASS=604.872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 384.7893 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ144_neg_1:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345412 SCANS=23873 59.012699 454.0 68.6353 190.0 71.012703 210.0 72.672997 196.0 78.401901 162.0 80.100304 208.0 82.385902 180.0 92.926804 455.0 94.924103 223.0 96.8703 186.0 100.0392 528.0 101.0233 352.0 102.956001 202.0 112.984596 336.0 119.033897 753.0 148.949707 374.0 220.084106 254.0 298.209015 202.0 303.152191 706.0 306.407593 196.0 450.447906 213.0 498.391602 236.0 532.757812 342.0 550.76593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345413 PEPMASS=679.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 502.3312 Da; putative annotation: N/A; putative formula: C31H42N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345413 SCANS=23874 57.0336 202.0 59.012798 607.0 69.033401 150.0 71.012802 568.0 71.049004 75.0 72.992104 315.0 73.028297 172.0 83.012802 82.0 83.049004 132.0 85.028503 576.0 87.007896 273.0 87.044296 253.0 89.023399 259.0 95.012497 166.0 97.028503 222.0 99.007797 625.0 99.044197 367.0 101.023499 328.0 112.984497 99.0 113.023399 552.0 119.033798 90.0 123.007797 98.0 141.018494 999.0 142.021606 79.0 159.028793 168.0 163.038605 93.0 193.084305 109.0 303.304993 78.0 315.160004 81.0 315.197815 107.0 329.174713 188.0 331.191498 451.0 332.195007 77.0 333.205505 138.0 347.186798 198.0 349.2034 382.0 350.205688 90.0 351.217102 85.0 365.199585 186.0 455.316315 147.0 475.342407 310.0 476.346405 112.0 489.322601 80.0 499.305389 118.0 501.320587 112.0 519.331299 686.0 520.334229 154.0 561.345886 110.0 661.356506 115.0 679.371216 680.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345414 PEPMASS=240.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 38.8234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep4:scan:6327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345414 SCANS=23875 104.953796 25.0 110.977203 10.0 125.764397 11.0 150.915802 63.0 168.9263 39.0 194.904907 20.0 201.072296 11.0 202.061707 15.0 202.078705 999.0 203.082596 140.0 212.915298 75.0 241.107498 17.0 241.145706 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345415 PEPMASS=1121.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 780.2622 Da; putative annotation: N/A; putative formula: C53H36N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345415 SCANS=23876 161.044907 105.0 290.089386 49.0 311.096497 56.0 473.145111 56.0 557.166199 136.0 575.170227 77.0 635.197693 161.0 677.215515 133.0 719.237427 120.0 737.218506 69.0 737.244385 43.0 797.258972 271.0 839.275818 176.0 881.269714 95.0 899.292297 230.0 959.313782 495.0 1001.317993 273.0 1023.996216 245.0 1024.317383 225.0 1024.359497 123.0 1024.670166 215.0 1043.319946 237.0 1043.350952 41.0 1061.335571 344.0 1080.426025 84.0 1115.346436 64.0 1121.045288 203.0 1121.361328 999.0 1121.450562 150.0 1121.489014 96.0 1121.519043 64.0 1121.682983 96.0 1121.728638 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345416 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-ethanamine, .alpha.-methyl- (delta mass: 43.8949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_OHSU075_L_156_NEG_20Mar17_Lola-WCSH7906:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345416 SCANS=23877 109.087799 392.0 115.127502 401.0 129.079193 640.0 159.221207 330.0 172.096893 999.0 173.114502 988.0 185.265198 355.0 199.180695 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345417 PEPMASS=651.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 310.0668 Da; putative annotation: N/A; putative formula: C11H14N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345417 SCANS=23878 71.012299 107.0 73.027802 26.0 79.955597 13.0 87.007103 493.0 89.022797 225.0 99.0438 84.0 101.022797 137.0 109.227203 15.0 113.023102 104.0 119.0336 83.0 125.023201 47.0 126.999802 214.0 128.033997 20.0 131.0345 15.0 141.015793 93.0 143.033798 48.0 153.015793 29.0 161.044693 37.0 165.015793 388.0 169.010803 50.0 170.9897 26.0 175.753006 16.0 179.055099 111.0 181.011307 20.0 183.026505 999.0 197.042603 28.0 201.037903 19.0 209.042603 14.0 225.036896 34.0 323.096008 34.0 341.10849 287.0 363.091614 154.0 407.08139 20.0 451.107086 81.0 463.143494 31.0 485.15451 24.0 507.132812 348.0 541.183472 17.0 651.176514 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345418 PEPMASS=591.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 250.1846 Da; putative annotation: N/A; putative formula: C16H27P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345418 SCANS=23879 51.820099 55.0 57.033501 101.0 59.012901 284.0 71.012901 123.0 72.991997 127.0 73.028603 819.0 75.044197 755.0 78.9179 146.0 79.956299 242.0 80.915901 146.0 80.964203 313.0 85.028503 101.0 87.0075 95.0 89.023499 86.0 91.039101 350.0 95.049301 91.0 96.959 201.0 97.028603 84.0 107.007004 51.0 108.656303 50.0 111.008202 100.0 111.044502 92.0 113.023697 80.0 115.039001 88.0 116.927597 202.0 121.065697 66.0 121.341301 50.0 123.044098 71.0 125.168602 59.0 126.904198 206.0 133.0858 73.0 153.053802 56.0 181.068695 58.0 191.107803 86.0 191.127899 168.0 205.078201 77.0 220.069107 55.0 225.143295 150.0 249.0672 999.0 249.171402 377.0 291.097412 54.0 302.676697 56.0 591.231812 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345419 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 162.0311 Da; putative annotation: Massbank:PR307117 trans-Caffeic acid; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:3557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345419 SCANS=23880 52.9688 13.0 59.013199 49.0 66.027901 16.0 68.487503 19.0 71.013397 96.0 84.894699 16.0 85.029404 32.0 89.0242 58.0 89.748398 16.0 98.6213 19.0 101.0242 30.0 113.024498 24.0 133.029404 172.0 134.037292 22.0 135.045197 999.0 137.0242 39.0 137.757996 20.0 148.052795 17.0 149.060806 101.0 161.024399 801.0 177.055695 362.0 178.028198 19.0 179.034897 819.0 179.050705 40.0 203.036606 29.0 208.5401 17.0 221.0457 262.0 239.019302 19.0 251.056 211.0 265.623291 18.0 281.066803 373.0 323.076904 36.0 341.087494 966.0 383.097687 24.0 413.108704 68.0 501.329498 20.0 503.137604 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345420 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.1315 Da; putative annotation: PSEUDO-ANISATIN; putative formula: C15H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345420 SCANS=23881 57.0336 455.0 59.012798 798.0 69.0336 292.0 71.012802 407.0 72.991997 852.0 73.028297 999.0 75.007698 657.0 81.033699 328.0 83.049103 344.0 85.028397 628.0 87.007797 986.0 87.044197 333.0 95.048798 227.0 97.028603 510.0 99.008003 369.0 99.044098 453.0 101.023499 306.0 109.028297 287.0 109.065102 321.0 111.008102 248.0 111.044403 448.0 113.023399 332.0 113.060097 254.0 121.065002 255.0 123.044197 308.0 125.023003 346.0 125.060204 267.0 127.039001 380.0 135.044296 247.0 137.059799 401.0 139.039307 296.0 139.075607 296.0 149.060303 245.0 151.0392 313.0 151.075897 307.0 153.055405 444.0 161.060501 238.0 163.0755 335.0 165.055099 338.0 189.091705 236.0 191.107697 247.0 205.087006 389.0 220.061798 897.0 220.088394 347.0 221.082108 238.0 231.103195 252.0 279.121094 231.0 411.160309 228.0 421.148804 291.0 457.170685 983.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345421 PEPMASS=1191.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1028.4694 Da; putative annotation: N/A; putative formula: C53H72N8O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345421 SCANS=23882 84.028503 24.0 101.021698 167.0 112.012497 33.0 113.022301 339.0 113.064903 16.0 124.0177 62.0 143.037704 199.0 143.125793 11.0 145.047897 46.0 161.037292 19.0 163.060303 570.0 164.832397 12.0 165.002396 54.0 205.068802 99.0 206.070801 33.0 207.0047 36.0 247.084595 70.0 315.199585 30.0 545.2948 16.0 561.288696 100.0 571.304016 15.0 602.400818 23.0 609.319824 11.0 625.310913 12.0 626.32782 12.0 653.39502 43.0 673.357422 54.0 691.357422 25.0 707.356995 68.0 749.419617 19.0 771.374878 23.0 853.499512 41.0 854.423889 26.0 995.483521 19.0 999.464172 178.0 1000.493774 25.0 1143.281006 14.0 1145.521362 999.0 1146.526978 349.0 1147.540649 85.0 1148.538208 12.0 1169.451904 24.0 1189.447754 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345422 PEPMASS=1515.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1336.4506 Da; putative annotation: N/A; putative formula: C81H68N4O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_BC7_01_3261:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345422 SCANS=23883 71.015503 102.0 84.0242 81.0 89.025703 411.0 101.023499 392.0 113.023903 210.0 119.033897 314.0 145.418106 109.0 150.064896 92.0 161.045395 381.0 179.059692 397.0 181.052307 84.0 189.053802 64.0 199.074997 64.0 220.973602 121.0 225.078705 68.0 234.061203 91.0 240.2005 66.0 261.042908 115.0 313.111389 99.0 331.079498 51.0 331.127197 90.0 345.0961 71.0 354.090607 24.0 361.122101 146.0 367.097687 45.0 397.993713 64.0 405.118713 32.0 493.166687 189.0 501.170013 62.0 523.204285 35.0 525.162109 999.0 578.197021 154.0 595.203979 87.0 596.202271 197.0 680.178711 35.0 755.366821 21.0 757.233582 223.0 757.324585 146.0 758.301086 91.0 1048.45459 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345423 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBITOL (delta mass: 310.1778 Da; putative annotation: N/A; putative formula: C17H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345423 SCANS=23884 52.670799 240.0 59.013199 999.0 59.072701 248.0 59.6833 244.0 65.766502 244.0 70.493401 378.0 71.013298 688.0 85.029297 284.0 87.571899 329.0 88.0373 297.0 89.0242 896.0 91.913498 876.0 99.008698 447.0 100.7061 280.0 100.710297 343.0 100.898399 284.0 101.0242 682.0 113.024498 726.0 119.035103 635.0 146.939102 380.0 150.022003 314.0 151.076706 419.0 161.045395 353.0 169.014297 647.0 174.9561 696.0 176.328293 283.0 195.287704 345.0 209.118896 387.0 263.850189 327.0 271.024689 453.0 272.2258 344.0 299.056091 417.0 300.028412 799.0 309.172607 375.0 309.599396 304.0 314.044495 497.0 315.049103 570.0 325.19989 383.0 405.954315 372.0 415.234711 994.0 461.1091 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345424 PEPMASS=435.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 224.0112 Da; putative annotation: N/A; putative formula: C6H12N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345424 SCANS=23885 56.033298 38.0 57.739399 40.0 59.013199 63.0 60.4627 40.0 65.994102 44.0 67.246696 41.0 70.476799 42.0 71.013199 129.0 72.016602 53.0 73.0289 74.0 75.556503 43.0 85.029099 69.0 89.023903 251.0 91.914803 162.0 99.008202 50.0 101.0242 174.0 113.0243 114.0 114.312798 53.0 119.035004 58.0 125.0242 105.0 135.029694 266.0 136.033096 104.0 137.024506 63.0 150.496399 52.0 159.658005 57.0 161.045502 62.0 163.039795 114.0 164.043503 66.0 165.055496 85.0 169.014099 211.0 170.016998 95.0 171.036194 53.0 179.055603 51.0 187.097305 69.0 209.061005 87.0 211.076294 783.0 223.431702 52.0 225.113403 59.0 227.034698 123.0 229.0504 96.0 243.123596 109.0 255.066193 161.0 273.076813 194.0 299.056091 119.0 317.066315 999.0 318.070404 197.0 367.296387 57.0 394.581787 58.0 410.872314 60.0 435.090088 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345425 PEPMASS=917.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 609.8775 Da; putative annotation: N/A; putative formula: C18H26O-1S12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-GM_n:scan:4243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345425 SCANS=23886 83.013298 146.0 87.007896 999.0 99.869598 144.0 101.023499 227.0 126.055397 145.0 132.7883 138.0 140.577698 138.0 153.446106 132.0 154.050995 220.0 170.045303 191.0 236.946198 157.0 247.080704 133.0 254.958496 160.0 280.362213 130.0 290.088287 958.0 295.984192 276.0 305.023102 194.0 305.057007 234.0 372.903198 141.0 545.273499 149.0 603.33667 164.0 856.445984 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345426 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345426 SCANS=23887 151.040207 16.0 161.045593 12.0 181.050705 58.0 190.063705 16.0 202.078796 27.0 205.087006 47.0 208.074203 73.0 222.089905 32.0 341.139587 21.0 344.126709 24.0 359.149994 999.0 359.190887 11.0 389.160614 615.0 435.108795 11.0 551.213379 702.0 597.163208 18.0 597.218506 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345427 PEPMASS=753.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 574.1754 Da; putative annotation: N/A; putative formula: C22H38O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345427 SCANS=23888 59.012901 315.0 60.558201 161.0 73.028397 373.0 89.023003 279.0 98.380699 184.0 101.023399 999.0 111.728401 198.0 113.023201 300.0 128.033997 333.0 143.033905 179.0 161.044403 505.0 169.247696 182.0 169.692993 195.0 179.055099 248.0 221.065399 314.0 240.890701 182.0 245.819595 164.0 247.691498 167.0 263.075195 296.0 383.116791 202.0 425.124115 231.0 483.06369 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345428 PEPMASS=527.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 186.0685 Da; putative annotation: N/A; putative formula: C5H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_8:scan:2038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345428 SCANS=23889 57.033501 235.0 59.012699 419.0 71.012802 265.0 72.992104 310.0 73.028503 880.0 75.007698 311.0 79.956299 473.0 80.964203 999.0 85.028397 282.0 87.007896 478.0 87.044197 203.0 97.028397 372.0 99.007698 306.0 99.0439 229.0 101.0233 329.0 107.049202 227.0 109.028397 220.0 109.064796 208.0 111.007698 273.0 111.044197 237.0 113.023697 369.0 113.059998 184.0 116.927902 373.0 121.065102 232.0 123.044403 329.0 125.023903 366.0 125.059898 217.0 127.039299 188.0 137.059799 278.0 139.039001 294.0 141.018402 186.0 149.060196 281.0 151.039001 205.0 151.075699 205.0 161.059998 181.0 165.054596 257.0 175.075195 178.0 179.070099 195.0 187.076096 190.0 191.071106 218.0 201.091599 191.0 203.070908 201.0 220.167297 245.0 220.193604 182.0 229.087204 215.0 243.102997 209.0 287.129211 246.0 303.125397 228.0 483.178406 221.0 527.145081 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345429 PEPMASS=298.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 133.012 Da; putative annotation: N/A; putative formula: C2H3N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345429 SCANS=23890 71.012299 22.0 78.957497 251.0 80.963799 11.0 85.027901 27.0 96.968002 77.0 101.022903 29.0 102.054604 12.0 103.038498 21.0 115.002098 27.0 120.011002 11.0 124.005501 89.0 128.0336 239.0 129.017593 423.0 129.036896 41.0 145.012604 37.0 146.0159 32.0 146.044098 74.0 147.028107 999.0 147.046997 67.0 148.031296 14.0 148.042404 13.0 169.010101 179.0 210.908295 123.0 221.0578 15.0 253.927994 16.0 254.033707 25.0 261.919098 12.0 280.039398 14.0 297.242493 11.0 298.070496 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345430 PEPMASS=441.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345430 SCANS=23891 57.033501 316.0 59.012798 641.0 69.033501 235.0 71.012703 401.0 72.992203 941.0 73.028503 944.0 75.007797 648.0 83.049103 257.0 85.028503 321.0 87.007698 611.0 87.043999 279.0 93.033699 205.0 95.049599 245.0 97.028503 475.0 97.064903 211.0 99.007896 332.0 99.043999 403.0 101.023499 332.0 107.049301 311.0 111.007698 271.0 111.044296 347.0 113.0233 278.0 115.039299 228.0 121.064697 232.0 123.044197 481.0 125.0233 245.0 127.039497 279.0 135.044403 250.0 135.080795 268.0 137.059906 364.0 139.039307 213.0 141.054901 258.0 147.080795 204.0 149.059402 263.0 151.076202 278.0 163.075394 236.0 165.055099 243.0 177.091293 210.0 179.070496 276.0 189.091293 231.0 203.106796 246.0 205.086899 240.0 215.106796 222.0 217.086594 278.0 217.123306 241.0 219.1595 796.0 261.114288 209.0 289.14389 236.0 441.135712 691.0 441.187195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345431 PEPMASS=431.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 74.0439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345431 SCANS=23892 57.033699 179.0 59.012798 375.0 69.033897 137.0 71.012901 234.0 72.992104 185.0 73.028503 319.0 75.007698 298.0 75.850304 134.0 78.597198 102.0 81.033699 143.0 82.376602 102.0 83.049301 168.0 85.028702 253.0 87.007896 347.0 92.924698 104.0 95.0495 132.0 97.028702 130.0 99.043999 151.0 101.023499 190.0 105.018402 183.0 111.044701 170.0 113.023399 168.0 115.039497 148.0 123.044601 221.0 125.0233 167.0 127.655602 109.0 137.059402 250.0 139.039001 186.0 151.039307 150.0 153.054794 106.0 163.075104 148.0 193.049393 137.0 207.102905 190.0 218.9758 999.0 303.157013 173.0 395.173706 139.0 431.147797 147.0 431.186188 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345432 PEPMASS=711.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 560.195 Da; putative annotation: N/A; putative formula: C29H25N10OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345432 SCANS=23893 59.013199 64.0 71.013298 111.0 72.992699 12.0 73.0289 13.0 85.029099 39.0 87.008499 13.0 87.044899 79.0 89.024101 88.0 101.024399 59.0 113.0243 45.0 115.0401 105.0 119.034798 36.0 133.050705 307.0 244.794907 13.0 295.103394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345433 PEPMASS=1151.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 972.3225 Da; putative annotation: N/A; putative formula: C47H54N6O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B6:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345433 SCANS=23894 59.014 47.0 71.014099 196.0 85.0299 103.0 87.009102 24.0 89.024696 168.0 95.014297 97.0 96.960403 66.0 101.024902 46.0 113.016296 15.0 113.024902 999.0 119.035301 44.0 131.035599 20.0 136.427002 10.0 143.035797 82.0 161.046295 540.0 179.056793 216.0 341.110596 151.0 503.162689 48.0 665.214417 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345434 PEPMASS=432.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 203.0783 Da; putative annotation: N/A; putative formula: C5H5N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_29:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345434 SCANS=23895 229.027802 546.0 279.032104 572.0 328.062195 414.0 342.108887 647.0 342.114807 391.0 342.114807 999.0 342.123596 291.0 358.098694 669.0 358.104706 521.0 358.110687 339.0 370.103699 359.0 370.106689 792.0 370.112793 369.0 386.096588 521.0 386.099701 381.0 386.102814 559.0 386.105896 543.0 387.102509 356.0 387.111908 323.0 388.109711 207.0 388.109711 236.0 391.195709 314.0 412.804504 304.0 414.090302 197.0 414.093506 369.0 414.099915 689.0 414.106415 220.0 432.340515 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345435 PEPMASS=341.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 86.0386 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345435 SCANS=23896 51.179001 39.0 56.779598 43.0 59.0135 204.0 66.5494 44.0 67.168701 49.0 71.013603 69.0 75.008499 244.0 76.011902 57.0 79.957199 52.0 85.029198 388.0 86.0327 106.0 87.008698 78.0 89.024002 75.0 95.013397 138.0 99.008698 214.0 103.0037 94.0 113.024399 999.0 114.027802 382.0 115.003403 63.0 117.019203 90.0 119.258003 51.0 129.019302 79.0 136.262695 48.0 153.615906 55.0 161.045395 51.0 164.917099 335.0 165.092407 246.0 166.095306 404.0 175.024506 103.0 176.028 130.0 192.359802 50.0 212.003494 286.0 342.126495 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345436 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 269.2603 Da; putative annotation: N/A; putative formula: C14H31N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RM_BESC-845-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run871:scan:3747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345436 SCANS=23897 202.078796 999.0 202.095901 172.0 202.100403 115.0 411.354706 161.0 425.335205 534.0 427.350494 843.0 429.367615 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345437 PEPMASS=357.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345437 SCANS=23898 63.328899 18.0 65.001701 34.0 76.713097 19.0 85.867401 23.0 109.028198 27.0 121.028297 170.0 126.168999 20.0 135.043594 33.0 138.086105 20.0 139.038803 67.0 161.0233 24.0 163.039093 498.0 165.018295 999.0 166.026398 32.0 167.0336 55.0 174.954803 22.0 176.275101 21.0 178.997604 106.0 183.029694 26.0 189.018295 46.0 191.033798 63.0 193.013504 403.0 207.028107 26.0 245.117706 50.0 266.986115 44.0 287.056396 33.0 289.145386 143.0 299.019501 121.0 300.027313 113.0 314.042786 172.0 315.050903 975.0 316.980896 120.0 329.06601 105.0 336.986786 37.0 357.061401 450.0 357.102692 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345438 PEPMASS=515.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 335.9439 Da; putative annotation: N/A; putative formula: C11H12O2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345438 SCANS=23899 59.012501 126.0 71.012398 55.0 72.991699 29.0 75.007301 46.0 78.957603 48.0 83.012398 17.0 85.028 182.0 87.007301 101.0 89.022903 84.0 92.926598 177.0 94.028397 111.0 94.923599 116.0 95.012398 29.0 96.9207 18.0 96.958603 209.0 96.968201 75.0 97.028 18.0 99.007301 43.0 101.023003 32.0 103.002197 26.0 108.900497 17.0 113.023003 211.0 117.017998 20.0 124.006104 21.0 127.038803 20.0 129.018005 26.0 131.0336 45.0 132.028793 21.0 135.028702 28.0 149.044403 120.0 154.927994 21.0 161.044495 125.0 175.023895 60.0 176.899307 21.0 179.055206 370.0 180.058899 25.0 191.055298 999.0 192.058701 82.0 193.036194 22.0 195.050705 26.0 207.003601 17.0 216.942307 16.0 237.014496 24.0 249.015106 31.0 260.878906 19.0 267.072815 17.0 270.062286 85.0 276.963989 16.0 300.039398 16.0 484.106689 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345439 PEPMASS=617.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 438.2614 Da; putative annotation: N/A; putative formula: C24H38O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:12333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345439 SCANS=23900 53.142799 207.0 56.251701 195.0 57.915901 215.0 58.9417 182.0 58.943199 204.0 59.013199 669.0 59.3074 207.0 59.5783 183.0 60.269199 211.0 63.1008 198.0 64.266602 207.0 70.617401 217.0 71.013298 334.0 87.008499 676.0 89.0243 935.0 91.914703 253.0 92.040001 228.0 101.0243 588.0 111.273102 268.0 112.985802 908.0 113.024399 541.0 129.236893 275.0 140.027496 228.0 179.055603 270.0 199.173798 220.0 224.084595 251.0 275.202087 450.0 291.833191 268.0 293.212585 999.0 307.212311 240.0 326.986511 253.0 327.004395 306.0 341.109711 508.0 367.468597 258.0 514.365906 250.0 542.281616 252.0 598.767029 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345440 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F7:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345440 SCANS=23901 57.033901 289.0 59.013199 999.0 69.033997 124.0 71.013298 302.0 71.049698 186.0 72.992699 280.0 73.028999 296.0 75.008301 592.0 81.034203 159.0 81.070602 112.0 83.049896 171.0 85.029099 378.0 87.008301 428.0 87.0448 739.0 97.029503 160.0 97.065804 164.0 99.008698 123.0 99.045097 409.0 101.0242 174.0 101.060699 120.0 109.066101 82.0 111.008797 95.0 111.045403 101.0 111.081596 198.0 113.0242 187.0 113.060898 116.0 115.039902 292.0 115.076698 135.0 125.024399 151.0 125.060699 480.0 125.097 242.0 127.040398 83.0 127.0765 92.0 139.076508 107.0 141.055801 99.0 145.098099 152.0 151.077103 107.0 159.102707 399.0 169.050507 191.0 169.087494 179.0 171.066605 112.0 171.1185 89.0 173.082001 533.0 185.118698 110.0 187.097504 238.0 187.134003 499.0 213.077896 166.0 213.113495 126.0 231.087997 782.0 231.123993 843.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345441 PEPMASS=589.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 396.1299 Da; putative annotation: N/A; putative formula: C14H25N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:5258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345441 SCANS=23902 53.590401 14.0 61.987 231.0 62.5933 15.0 92.656898 62.0 92.6632 42.0 119.049202 175.0 134.036407 239.0 145.028397 132.0 149.060104 174.0 163.039398 595.0 175.040207 121.0 178.328293 16.0 193.0504 999.0 230.059006 69.0 243.677994 17.0 249.077606 19.0 324.098785 18.0 425.124512 26.0 492.544586 17.0 579.257812 17.0 589.366516 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345442 PEPMASS=199.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 38.0156 Da; putative annotation: N/A; putative formula: C3H2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345442 SCANS=23903 55.019299 558.0 59.013401 386.0 73.030296 286.0 83.014099 152.0 85.014 154.0 95.047203 489.0 99.0466 999.0 109.045197 349.0 110.990303 705.0 111.010803 176.0 111.992798 531.0 122.037201 739.0 125.023003 748.0 127.041603 189.0 137.060806 588.0 139.040298 888.0 199.166397 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345443 PEPMASS=432.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 271.9362 Da; putative annotation: N/A; putative formula: C13H5O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T6_neg_1:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345443 SCANS=23904 56.7952 60.0 56.812099 44.0 59.012901 124.0 65.683502 58.0 71.013 118.0 72.992203 68.0 73.028397 110.0 77.409103 68.0 80.915802 64.0 83.013199 62.0 85.028503 88.0 87.007896 146.0 95.487 58.0 97.028397 128.0 99.044502 62.0 101.023804 123.0 110.128998 53.0 110.942802 63.0 113.0233 293.0 123.044998 70.0 125.023598 62.0 126.903801 81.0 129.839294 59.0 139.038605 73.0 143.034302 555.0 144.868896 77.0 190.951599 60.0 202.242294 73.0 220.132401 234.0 303.161713 88.0 359.030487 285.0 361.030792 351.0 395.010315 312.0 397.005493 999.0 425.009094 63.0 432.982086 198.0 433.156311 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345444 PEPMASS=734.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 571.4458 Da; putative annotation: N/A; putative formula: C33H57N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096909_n:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345444 SCANS=23905 54.884102 124.0 55.905499 127.0 56.580898 126.0 59.012299 493.0 71.0121 322.0 73.027901 195.0 79.520302 163.0 80.963898 201.0 81.522903 141.0 81.759399 141.0 89.022903 446.0 97.640297 152.0 101.023003 288.0 101.560799 167.0 115.038597 999.0 116.758301 165.0 119.033401 234.0 145.049301 779.0 157.083694 164.0 188.092194 197.0 209.292099 172.0 337.349396 462.0 343.230194 202.0 356.601013 193.0 438.39621 438.0 462.161011 220.0 495.219513 172.0 554.446411 792.0 716.489624 204.0 734.503601 746.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345445 PEPMASS=166.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 58.0163 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345445 SCANS=23906 58.028801 266.0 59.462502 180.0 61.9874 400.0 65.013496 715.0 65.997498 408.0 67.029099 465.0 67.467003 179.0 68.0131 267.0 69.101196 166.0 75.584999 180.0 81.044899 997.0 82.040001 287.0 87.178497 180.0 88.469902 186.0 91.029198 224.0 95.024101 428.0 97.039803 567.0 97.354301 177.0 98.023903 999.0 99.018799 174.0 101.985397 169.0 103.839897 175.0 103.971703 176.0 108.044502 216.0 109.039902 430.0 109.561302 184.0 117.6017 186.0 120.055801 487.0 120.565697 186.0 121.763702 208.0 122.023903 188.0 122.060204 338.0 123.018997 252.0 124.050697 499.0 124.598801 187.0 124.6548 185.0 125.035004 400.0 126.382103 183.0 137.944107 320.0 138.055099 176.0 139.013901 313.0 139.050598 614.0 139.961502 172.0 143.612198 191.0 148.050598 192.0 159.528702 185.0 166.014008 210.0 166.025101 457.0 166.050293 651.0 166.061401 647.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345446 PEPMASS=178.884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.8388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:66 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345446 SCANS=23907 59.013699 93.0 62.683701 51.0 71.013702 286.0 73.029404 58.0 85.029602 226.0 87.008797 999.0 97.029503 95.0 99.008797 214.0 101.024498 85.0 103.920403 98.0 117.019798 96.0 122.886703 54.0 122.894302 426.0 130.992706 252.0 141.7836 53.0 161.045898 588.0 178.870407 59.0 178.884506 477.0 179.057098 549.0 179.070694 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345447 PEPMASS=277.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 58.006 Da; putative annotation: N/A; putative formula: C2H2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:4224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345447 SCANS=23908 111.082298 81.0 161.025101 123.0 162.036804 123.0 174.027405 51.0 175.038696 420.0 176.047897 397.0 177.0513 540.0 188.050797 106.0 218.062698 86.0 219.064301 999.0 233.093399 177.0 241.120102 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345448 PEPMASS=356.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 163.064 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345448 SCANS=23909 55.018101 17.0 57.033699 35.0 59.013 155.0 61.987598 77.0 67.018204 15.0 68.994797 13.0 71.0131 190.0 72.992599 67.0 75.008102 50.0 79.956703 29.0 85.029099 162.0 87.008301 57.0 91.0186 15.0 92.084297 25.0 93.034203 16.0 95.013702 33.0 96.959999 55.0 99.008499 61.0 103.003799 15.0 107.037598 173.0 108.045502 999.0 109.042297 11.0 109.048698 73.0 113.024399 270.0 115.003403 31.0 117.019203 13.0 118.0299 102.0 121.029701 25.0 122.024803 293.0 123.0336 58.0 133.014099 10.0 135.045303 31.0 137.060898 12.0 138.056 106.0 139.059998 10.0 173.954803 34.0 175.024796 51.0 179.071304 10.0 180.066605 200.0 181.050293 32.0 181.069794 40.0 356.098389 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345449 PEPMASS=456.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 277.1182 Da; putative annotation: N/A; putative formula: C13H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345449 SCANS=23910 43.018002 108.0 44.012699 126.0 44.9972 108.0 59.014 378.0 60.018002 108.0 61.9893 126.0 71.016296 378.0 72.016998 108.0 72.288002 108.0 73.992203 108.0 85.032303 126.0 87.004303 108.0 88.002098 108.0 89.026802 252.0 90.025398 108.0 97.926903 108.0 101.026001 108.0 113.021698 630.0 114.020401 108.0 115.0009 999.0 115.236198 108.0 115.651398 108.0 116.071999 504.0 116.922897 108.0 119.035599 252.0 128.044006 108.0 130.068405 108.0 131.030197 108.0 141.335999 108.0 149.045395 108.0 159.031693 126.0 161.038895 378.0 174.044693 126.0 179.056595 504.0 190.042694 126.0 225.062698 126.0 276.141296 108.0 281.20639 108.0 290.97821 108.0 299.076691 108.0 310.051788 108.0 325.143188 108.0 356.967102 108.0 372.658508 108.0 378.932709 108.0 395.387909 108.0 430.982605 126.0 437.969086 108.0 455.985687 126.0 456.231812 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345450 PEPMASS=725.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 548.2996 Da; putative annotation: N/A; putative formula: C41H41O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345450 SCANS=23911 57.033501 299.0 59.012699 265.0 61.9869 104.0 68.994301 167.0 69.033401 208.0 71.012703 330.0 71.049301 156.0 72.992104 388.0 73.028397 406.0 75.007896 131.0 83.012703 106.0 83.049004 160.0 85.028297 604.0 87.007599 459.0 87.043999 224.0 94.994301 89.0 95.012802 122.0 96.958504 105.0 97.028397 289.0 97.064301 119.0 99.007797 999.0 99.0438 314.0 109.064796 142.0 111.007698 125.0 112.984398 377.0 113.023399 601.0 121.028099 99.0 123.007896 112.0 123.044502 118.0 125.0597 159.0 131.0354 115.0 139.075806 97.0 141.018402 942.0 149.059006 92.0 153.0905 122.0 158.020996 146.0 159.028793 187.0 163.038498 112.0 168.434402 92.0 217.359802 650.0 270.277008 100.0 303.293396 186.0 503.303406 182.0 505.316406 167.0 521.310913 98.0 547.292786 194.0 549.309326 281.0 565.30249 221.0 691.327271 184.0 725.339478 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345451 PEPMASS=198.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-2-pyridinecarboxylic acid (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345451 SCANS=23912 41.989799 41.0 43.000301 41.0 59.0098 82.0 61.983898 41.0 64.011803 41.0 65.001701 205.0 66.027802 41.0 66.997498 41.0 68.010101 41.0 68.991798 35.0 70.031097 35.0 71.049797 35.0 72.009003 35.0 72.934998 35.0 73.7257 35.0 78.030899 123.0 79.014702 35.0 81.019897 123.0 82.036301 41.0 83.011703 82.0 91.011703 35.0 94.024803 365.0 96.0401 164.0 96.951202 123.0 106.019997 164.0 107.036903 41.0 108.039597 164.0 118.025703 123.0 122.021103 82.0 123.013496 41.0 124.035103 832.0 124.9823 35.0 125.989799 41.0 134.026794 41.0 136.042099 82.0 137.022507 41.0 152.027405 999.0 152.837708 35.0 153.576996 41.0 154.049393 303.0 155.005005 82.0 156.469498 35.0 157.462601 35.0 159.023605 41.0 160.042496 123.0 161.970306 41.0 162.984207 35.0 167.992096 41.0 179.976807 41.0 198.043106 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345452 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345452 SCANS=23913 63.562599 38.0 109.027702 55.0 136.015198 289.0 140.882294 46.0 151.038895 273.0 175.039001 91.0 176.046799 106.0 180.967102 44.0 189.054398 103.0 190.062103 72.0 191.070602 62.0 226.616806 54.0 279.066315 98.0 312.100494 71.0 327.123688 999.0 357.135498 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345453 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 108.0938 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G9:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345453 SCANS=23914 50.196999 128.0 55.6492 149.0 57.033901 347.0 59.013 627.0 71.013199 243.0 75.008202 317.0 82.8088 180.0 83.049698 384.0 85.029099 375.0 95.049896 177.0 97.029503 187.0 99.045097 280.0 103.419296 177.0 115.0755 189.0 125.060402 228.0 125.096901 335.0 137.060593 161.0 139.076401 342.0 140.8517 185.0 142.001404 187.0 151.113007 180.0 153.091797 175.0 162.171005 163.0 167.108307 170.0 169.866501 156.0 177.094299 194.0 177.129196 231.0 197.0298 206.0 221.118195 406.0 221.299698 177.0 225.114304 324.0 239.129303 220.0 242.724792 174.0 265.145691 182.0 283.120087 999.0 283.156006 998.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345454 PEPMASS=629.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 454.1538 Da; putative annotation: N/A; putative formula: C28H26N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_95NEG:scan:4702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345454 SCANS=23915 51.025101 59.0 61.786598 70.0 62.059299 73.0 70.002502 68.0 74.244102 58.0 75.008698 88.0 85.029701 263.0 86.032898 78.0 95.014099 168.0 99.009003 84.0 100.3843 61.0 102.774696 70.0 103.004303 83.0 107.607002 65.0 113.025002 451.0 124.017303 66.0 131.428497 60.0 160.7948 61.0 175.025696 102.0 179.071793 85.0 213.524002 58.0 236.025696 58.0 285.078308 97.0 286.082886 144.0 287.084808 73.0 373.131409 140.0 411.808807 74.0 412.108093 110.0 451.143707 168.0 451.602386 78.0 452.145905 226.0 453.089813 127.0 453.150696 630.0 460.098297 70.0 477.275208 68.0 533.668396 68.0 549.163818 306.0 629.124084 90.0 629.182983 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345455 PEPMASS=489.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040"" (delta mass: 86.1101 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B1:scan:5374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345455 SCANS=23916 54.3573 39.0 54.361401 54.0 55.354801 21.0 57.034801 36.0 59.014099 100.0 66.997597 20.0 71.014198 25.0 72.854897 24.0 72.9935 27.0 73.0298 45.0 78.919403 57.0 80.917297 38.0 87.008904 38.0 111.045403 24.0 111.082199 38.0 112.986198 43.0 113.025398 36.0 116.929604 34.0 123.081596 31.0 125.061996 29.0 126.905502 46.0 137.060898 24.0 137.097504 25.0 142.775208 22.0 160.842194 26.0 207.137604 22.0 214.088303 61.0 215.090195 51.0 229.062698 50.0 230.065506 41.0 257.151886 27.0 339.235504 24.0 357.247589 31.0 385.140015 101.0 387.119598 108.0 401.172485 52.0 401.227386 35.0 402.147095 153.0 403.150208 999.0 427.148193 54.0 427.214203 29.0 427.251892 35.0 445.161407 176.0 445.235687 147.0 447.1409 136.0 471.238495 77.0 489.249695 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345456 PEPMASS=503.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 162.0546 Da; putative annotation: PSICOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_2_HILICneg:scan:12449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345456 SCANS=23917 45.050701 172.0 56.053101 202.0 59.014099 538.0 71.013901 301.0 89.024696 490.0 110.4785 192.0 179.056396 316.0 236.522003 192.0 258.723297 189.0 341.109589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345457 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 162.0548 Da; putative annotation: D-Fructose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:5646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345457 SCANS=23918 59.0131 599.0 61.983898 171.0 71.015297 400.0 72.9972 200.0 73.477097 171.0 78.956902 171.0 81.0308 171.0 85.031097 200.0 87.012299 200.0 87.599297 171.0 89.028297 200.0 97.023804 171.0 99.009201 200.0 99.6297 171.0 101.024696 200.0 102.689796 171.0 103.000504 171.0 104.139 171.0 105.015701 171.0 113.018799 999.0 130.8535 171.0 131.031998 599.0 131.312103 171.0 133.013306 400.0 143.032104 171.0 149.047302 171.0 157.009003 200.0 167.068893 171.0 173.033997 171.0 175.025101 200.0 184.139694 171.0 193.038101 799.0 216.061295 171.0 220.987 171.0 235.048798 400.0 235.180298 171.0 272.958099 171.0 277.062195 400.0 355.0737 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345458 PEPMASS=425.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 232.1313 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345458 SCANS=23919 59.0158 235.0 71.014503 272.0 71.027 229.0 72.999298 58.0 73.031303 29.0 75.010498 382.0 75.021301 59.0 83.012703 124.0 85.0308 999.0 87.009903 458.0 89.0224 240.0 95.020401 99.0 99.008499 236.0 101.0242 444.0 111.009201 72.0 112.020798 144.0 113.023903 593.0 113.037003 72.0 115.004402 73.0 249.134705 214.0 264.077087 165.0 307.140106 208.0 425.156403 140.0 425.172089 140.0 425.181793 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345459 PEPMASS=452.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 259.1246 Da; putative annotation: N/A; putative formula: C12H21NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345459 SCANS=23920 71.013 127.0 71.013199 240.0 71.013496 354.0 71.013802 328.0 71.014099 201.0 72.992401 119.0 72.992699 196.0 72.992996 230.0 72.993301 164.0 85.028603 153.0 85.0289 324.0 85.029297 508.0 85.029701 533.0 85.030098 351.0 85.030403 174.0 95.013496 119.0 95.014 147.0 95.014397 109.0 113.023102 296.0 113.023598 622.0 113.0242 972.0 113.024803 999.0 113.025299 653.0 113.025902 321.0 147.044403 142.0 147.045197 188.0 147.046097 150.0 174.053894 247.0 174.054993 443.0 174.056 610.0 174.057098 510.0 174.058197 306.0 174.059296 117.0 175.024902 141.0 175.026001 115.0 189.077805 176.0 189.078995 281.0 189.0802 305.0 189.081497 206.0 189.082703 106.0 190.100204 125.0 193.034607 134.0 193.035904 156.0 193.037094 110.0 276.118591 116.0 276.120789 276.0 276.122986 449.0 276.125092 504.0 276.127289 350.0 276.129486 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345460 PEPMASS=773.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 610.3691 Da; putative annotation: N/A; putative formula: C29H50N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345460 SCANS=23921 59.012402 91.0 59.7286 24.0 60.288601 27.0 67.617699 25.0 71.012703 207.0 71.044197 26.0 73.028198 61.0 85.028099 67.0 89.023003 121.0 99.0075 52.0 101.0233 244.0 113.023102 108.0 119.033401 33.0 159.028397 42.0 161.044403 68.0 276.087189 27.0 291.309601 24.0 327.796906 26.0 419.550812 29.0 465.322113 404.0 611.379028 42.0 627.375916 400.0 647.177612 29.0 690.267517 27.0 773.432983 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345461 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 67.9963 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_A9_n:scan:20 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345461 SCANS=23922 61.974201 11.0 69.587799 12.0 71.683601 12.0 74.7453 11.0 75.484901 10.0 86.942703 11.0 87.0681 12.0 89.581497 11.0 90.932098 23.0 91.930099 15.0 93.9459 12.0 101.023102 13.0 113.200104 12.0 115.397202 11.0 117.033302 51.0 117.884003 14.0 123.856598 14.0 124.686501 15.0 134.036194 999.0 146.922501 21.0 147.921204 14.0 149.059601 72.0 162.356094 14.0 174.244202 14.0 178.026505 27.0 193.050003 978.0 200.008408 36.0 215.032593 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345462 PEPMASS=357.757 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 161.6958 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345462 SCANS=23923 55.7953 11.0 71.901901 11.0 78.067398 11.0 94.973099 10.0 96.048897 11.0 98.128601 11.0 112.221901 15.0 123.555901 12.0 132.137497 12.0 134.061295 249.0 135.064697 179.0 142.798798 11.0 177.9263 22.0 178.0513 999.0 179.054703 830.0 179.061401 11.0 179.064301 15.0 185.319305 12.0 217.776199 37.0 276.390411 12.0 335.107208 14.0 350.35321 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345463 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345463 SCANS=23924 57.033501 294.0 59.012901 576.0 69.033401 259.0 71.013 510.0 72.992104 889.0 73.028603 499.0 75.0075 298.0 79.9562 417.0 80.964302 795.0 81.033501 238.0 83.012901 249.0 83.049004 361.0 85.028397 594.0 87.007797 999.0 87.044098 260.0 95.049698 445.0 96.9589 239.0 97.028397 465.0 97.064796 270.0 99.043999 407.0 101.023201 366.0 107.049103 257.0 109.028198 254.0 109.064697 256.0 111.007896 254.0 111.044197 404.0 111.080803 244.0 113.023598 495.0 113.059799 483.0 115.038902 390.0 121.065002 450.0 123.044403 451.0 125.023201 296.0 125.060501 400.0 127.0392 350.0 129.018204 340.0 137.059906 388.0 138.055206 227.0 139.039398 549.0 139.075607 991.0 153.054901 229.0 155.070297 250.0 157.064499 248.0 165.055603 553.0 183.065994 545.0 201.054398 230.0 245.094193 335.0 271.045197 377.0 289.053009 577.0 289.090698 920.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345464 PEPMASS=384.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 232.9496 Da; putative annotation: N/A; putative formula: C3H9NO3P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345464 SCANS=23925 55.2202 382.0 55.486198 365.0 59.0131 347.0 61.3297 335.0 61.987301 999.0 71.012703 402.0 74.5214 324.0 89.023499 853.0 92.588501 375.0 93.409103 425.0 100.157898 396.0 101.023499 448.0 101.255096 345.0 133.049896 523.0 212.565598 383.0 223.655304 524.0 269.301605 396.0 301.72641 334.0 338.000488 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345465 PEPMASS=529.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 354.0352 Da; putative annotation: N/A; putative formula: C11H15O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:9633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345465 SCANS=23926 50.685398 140.0 57.050301 186.0 57.757 223.0 59.013199 236.0 60.747299 164.0 61.475498 133.0 63.395599 148.0 64.436302 172.0 64.585602 156.0 71.013298 443.0 76.051399 166.0 80.766296 168.0 84.783501 176.0 85.029198 389.0 86.721001 166.0 91.914398 306.0 101.057297 153.0 103.192802 161.0 105.158798 193.0 113.0243 999.0 114.158203 169.0 119.8545 170.0 127.746696 162.0 134.172302 197.0 134.965607 188.0 136.786301 168.0 141.265305 176.0 175.024704 214.0 196.846207 182.0 276.22229 191.0 284.032806 616.0 285.039398 963.0 301.035614 334.0 307.0224 322.0 483.055908 580.0 528.223999 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345466 PEPMASS=525.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 184.0897 Da; putative annotation: N/A; putative formula: C6H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345466 SCANS=23927 59.012901 790.0 70.525101 193.0 71.012901 386.0 72.991997 782.0 73.028503 616.0 75.007797 536.0 83.012901 281.0 83.0495 207.0 85.028603 741.0 87.007797 487.0 93.0336 218.0 95.049301 255.0 97.028603 510.0 97.0653 191.0 99.007797 493.0 99.044098 457.0 101.023399 514.0 109.028503 319.0 111.044098 179.0 112.984901 209.0 113.023399 562.0 113.060097 208.0 115.039299 182.0 115.919502 225.0 116.927299 456.0 121.065598 221.0 123.044998 236.0 125.023598 269.0 127.038803 375.0 129.0186 228.0 133.065796 279.0 135.044205 274.0 135.080902 232.0 137.059692 406.0 139.039795 203.0 149.059494 203.0 153.054092 227.0 160.841705 289.0 163.038803 194.0 163.0755 201.0 165.054703 227.0 167.070801 228.0 175.075104 202.0 201.092102 271.0 225.759094 377.0 241.086304 195.0 245.116592 195.0 255.105103 183.0 431.889313 197.0 525.194275 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345467 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:1925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345467 SCANS=23928 57.033501 201.0 59.012901 450.0 71.012802 218.0 72.992203 405.0 73.028397 716.0 78.958 191.0 79.956497 386.0 80.964104 612.0 85.028503 273.0 87.007698 425.0 87.043999 175.0 95.049301 221.0 97.028503 339.0 99.007698 328.0 101.023598 281.0 107.049202 160.0 109.028603 210.0 109.065102 165.0 111.007797 227.0 111.044098 196.0 113.0233 239.0 115.039001 196.0 116.927399 298.0 121.065002 161.0 123.044197 285.0 125.023499 294.0 125.060303 229.0 127.0392 192.0 129.018494 195.0 137.059998 301.0 139.039307 259.0 147.081299 170.0 149.059998 231.0 151.039795 160.0 151.075806 221.0 153.054703 224.0 161.059906 192.0 163.075394 176.0 165.055405 184.0 175.075699 215.0 189.0923 175.0 191.070999 225.0 205.086594 166.0 217.086304 160.0 219.102097 178.0 229.087296 159.0 235.098297 174.0 255.104095 164.0 469.165314 285.0 513.150574 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345468 PEPMASS=527.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 346.1077 Da; putative annotation: N/A; putative formula: C20H10N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098480_n:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345468 SCANS=23929 59.012299 412.0 71.012299 328.0 89.022903 547.0 97.999397 999.0 101.023201 237.0 106.872498 145.0 113.022598 179.0 129.208099 166.0 189.614197 149.0 271.098206 306.0 301.739288 171.0 337.097595 363.0 363.114899 211.0 379.1091 377.0 481.141693 496.0 527.180298 450.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345469 PEPMASS=705.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 542.2229 Da; putative annotation: N/A; putative formula: C24H46O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_neg_2:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345469 SCANS=23930 56.572899 189.0 59.012798 718.0 70.5093 204.0 70.6856 196.0 71.012604 279.0 73.028603 336.0 85.028397 429.0 101.0233 727.0 103.403297 238.0 145.050003 999.0 178.678497 261.0 194.755203 227.0 218.953201 653.0 218.979401 510.0 281.762604 226.0 356.371796 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345470 PEPMASS=337.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 160.1255 Da; putative annotation: N/A; putative formula: C12H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:3838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345470 SCANS=23931 57.02 201.0 57.033501 999.0 59.0126 941.0 59.018299 190.0 71.048897 428.0 73.028999 407.0 78.917099 447.0 83.0494 238.0 85.028397 307.0 87.007103 525.0 87.0438 244.0 92.378098 220.0 111.044098 228.0 121.064796 352.0 125.060501 305.0 137.095901 232.0 142.038895 255.0 177.124603 285.0 184.879501 231.0 205.157593 672.0 231.173706 615.0 249.183197 950.0 293.175293 821.0 330.591003 214.0 337.166199 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345471 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Eugenitol (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345471 SCANS=23932 57.0336 13.0 59.012798 83.0 75.007698 12.0 83.049004 11.0 92.994904 16.0 97.065102 10.0 99.007698 16.0 108.020401 20.0 109.0653 10.0 117.033302 39.0 118.041397 21.0 119.049301 999.0 120.052696 86.0 121.028603 77.0 123.044098 45.0 132.057297 46.0 133.065002 237.0 134.068405 22.0 135.0439 11.0 137.096603 21.0 145.028595 642.0 146.031693 74.0 147.044907 12.0 151.075897 19.0 153.091507 13.0 157.086502 69.0 161.059998 719.0 162.031693 31.0 162.063507 77.0 163.039307 294.0 163.054993 10.0 163.112701 10.0 164.043396 34.0 175.038803 11.0 177.055298 25.0 179.070404 33.0 179.106796 36.0 181.086304 14.0 181.122696 21.0 205.050201 305.0 206.053604 37.0 221.175598 13.0 223.060806 208.0 223.097198 75.0 223.133499 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345472 PEPMASS=317.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 104.128 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089784:OMICS_IM102_FM_7d_Lipid_4_024_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:7245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345472 SCANS=23933 143.136597 748.0 173.305206 504.0 213.025406 617.0 230.316299 272.0 239.194504 999.0 273.177307 532.0 299.149689 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345473 PEPMASS=421.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 244.147 Da; putative annotation: N/A; putative formula: C9H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_075:scan:3583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345473 SCANS=23934 56.782398 175.0 57.033401 779.0 59.0126 999.0 71.0494 370.0 72.992599 409.0 73.028503 525.0 73.610603 255.0 83.0485 234.0 85.028702 222.0 87.007797 506.0 87.044098 238.0 89.480003 216.0 93.533096 189.0 97.065102 248.0 99.043297 244.0 100.932297 221.0 109.028999 218.0 113.0224 203.0 116.927597 447.0 139.075806 254.0 159.037399 219.0 175.110107 206.0 178.249893 473.0 333.197693 234.0 421.18869 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345474 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 210.0735 Da; putative annotation: N/A; putative formula: C7H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:4218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345474 SCANS=23935 52.031101 70.0 59.013199 417.0 63.000702 86.0 69.7556 110.0 71.013496 162.0 74.936203 89.0 80.083801 91.0 89.024101 313.0 101.024696 125.0 118.893898 88.0 119.035301 125.0 125.275002 100.0 127.001099 961.0 141.017105 710.0 144.763504 84.0 148.573593 86.0 179.055496 324.0 191.379807 100.0 196.367996 97.0 209.004196 249.0 209.067001 631.0 291.071991 198.0 291.107208 174.0 313.084015 155.0 313.117188 999.0 373.149414 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345475 PEPMASS=635.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 294.0562 Da; putative annotation: N/A; putative formula: C14H14O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345475 SCANS=23936 50.567001 27.0 59.014198 98.0 71.014 37.0 89.024902 45.0 101.025299 36.0 119.037003 14.0 269.044312 16.0 292.957489 15.0 293.046814 999.0 297.041107 15.0 309.038696 62.0 311.055695 94.0 327.052612 147.0 335.058197 14.0 357.061005 66.0 395.080688 30.0 413.09021 15.0 455.100189 543.0 471.094299 32.0 473.105499 48.0 575.142273 49.0 635.15863 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345476 PEPMASS=749.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 436.1374 Da; putative annotation: N/A; putative formula: C24H25N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345476 SCANS=23937 123.043503 10.0 125.023003 37.0 155.105804 13.0 167.033798 310.0 179.034195 25.0 189.090607 15.0 273.076813 999.0 273.171295 29.0 274.080994 13.0 295.133514 22.0 313.144592 992.0 314.147888 19.0 435.129395 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345477 PEPMASS=877.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 698.5712 Da; putative annotation: N/A; putative formula: C42H74N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345477 SCANS=23938 51.518799 108.0 59.012199 333.0 71.012199 157.0 81.232498 109.0 91.038399 211.0 93.034698 126.0 96.879799 116.0 101.022797 335.0 108.716499 114.0 113.022697 245.0 119.0327 115.0 161.043594 253.0 245.533905 113.0 255.233002 999.0 286.193909 121.0 461.821899 131.0 594.315186 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345478 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 152.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S061:scan:14003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345478 SCANS=23939 103.007004 55.0 113.0252 527.0 130.070007 52.0 131.037201 98.0 133.014893 52.0 137.025894 37.0 157.011902 46.0 174.058502 102.0 175.024796 362.0 193.0345 299.0 262.108887 44.0 269.073608 119.0 306.128998 48.0 306.146301 48.0 339.055786 58.0 341.032501 227.0 341.088593 708.0 342.081696 250.0 342.0979 118.0 343.088501 67.0 343.122101 109.0 343.139801 84.0 344.085205 169.0 344.14679 135.0 344.201996 100.0 345.06601 68.0 345.118988 59.0 345.154999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345479 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetic acid, 2-(2,4,6-trichlorophenoxy)-, (2E)-2-(1H-pyrrol-2-ylmethylene)hydrazide (delta mass: 1.5234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S079:scan:4153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345479 SCANS=23940 107.051804 29.0 111.971199 37.0 119.046501 23.0 120.928703 68.0 121.067902 31.0 148.039902 51.0 164.919998 27.0 167.909302 18.0 191.928207 72.0 206.051697 30.0 218.015594 113.0 218.036499 20.0 232.012604 21.0 260.019989 45.0 264.020691 140.0 267.093292 57.0 267.10141 34.0 267.969513 51.0 282.012787 35.0 283.002289 12.0 295.974701 195.0 296.969391 48.0 297.976593 95.0 297.988495 24.0 299.007294 24.0 299.080597 24.0 307.025787 36.0 339.989807 26.0 340.088806 26.0 341.088013 525.0 341.980286 256.0 342.095001 103.0 342.986206 214.0 343.975708 999.0 344.973907 134.0 344.99411 26.0 345.0112 39.0 345.082611 103.0 345.973114 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345480 PEPMASS=351.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 140.0111 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345480 SCANS=23941 55.017601 386.0 59.0126 988.0 63.921501 209.0 69.702003 999.0 71.012497 555.0 89.0233 353.0 91.168503 223.0 96.7771 294.0 96.782204 209.0 101.022797 210.0 103.671402 194.0 111.007401 255.0 115.038399 250.0 139.002396 651.0 143.0336 502.0 143.974503 190.0 153.119202 190.0 329.215607 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345481 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 74.0523 Da; putative annotation: N/A; putative formula: C7H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S64_neg_1:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345481 SCANS=23942 59.012901 526.0 71.012802 307.0 85.028603 346.0 87.007896 397.0 111.044197 354.0 113.022903 292.0 123.0439 215.0 127.3255 214.0 131.612305 247.0 137.059601 542.0 147.655899 291.0 149.060104 412.0 159.982895 233.0 167.070694 370.0 225.031204 286.0 225.054306 342.0 246.568802 219.0 299.073608 819.0 299.112701 999.0 299.148987 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345482 PEPMASS=286.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 129.0546 Da; putative annotation: N/A; putative formula: C4H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-3_neg:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345482 SCANS=23943 116.051003 443.0 125.874397 199.0 131.050003 389.0 132.071396 102.0 142.061295 317.0 148.901306 108.0 154.052399 147.0 155.063095 147.0 156.081497 861.0 157.068695 241.0 162.841202 38.0 167.063797 191.0 169.0784 154.0 183.091797 240.0 185.1064 261.0 242.132706 276.0 286.114288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345483 PEPMASS=493.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin - 40.0 eV (delta mass: 129.0433 Da; putative annotation: N/A; putative formula: C6H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_104NEG:scan:3429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345483 SCANS=23944 82.030197 39.0 93.035103 420.0 99.986801 57.0 109.041298 43.0 118.030296 19.0 120.046204 152.0 123.045799 42.0 127.052101 265.0 128.036102 239.0 131.038406 71.0 132.022507 47.0 133.030304 204.0 144.046295 50.0 145.062698 969.0 146.062195 19.0 148.041199 82.0 162.057098 199.0 163.0233 38.0 165.067902 24.0 169.063004 161.0 171.061203 67.0 172.041595 86.0 188.036697 193.0 189.104599 22.0 192.079407 59.0 198.093994 27.0 200.060806 35.0 203.051193 60.0 206.029602 470.0 206.045898 68.0 215.047806 52.0 225.105103 22.0 242.083694 24.0 243.115494 87.0 258.126801 35.0 269.095215 999.0 277.085388 77.0 286.12149 59.0 303.082703 28.0 311.071289 20.0 318.112091 44.0 334.107513 46.0 352.099701 381.0 371.175293 49.0 378.078003 94.0 389.186096 432.0 415.165405 373.0 431.139801 24.0 449.152893 179.0 493.144104 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345484 PEPMASS=333.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 201.9794 Da; putative annotation: N/A; putative formula: C3H8O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1067_3:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345484 SCANS=23945 63.0462 85.0 78.343002 119.0 86.0672 130.0 88.877403 110.0 89.135101 123.0 90.972 111.0 91.933899 142.0 104.489899 123.0 111.788902 117.0 116.050797 609.0 127.967201 146.0 129.055603 254.0 130.066498 999.0 131.069702 207.0 162.629898 122.0 193.126404 123.0 208.296204 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345485 PEPMASS=259.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 86.0111 Da; putative annotation: N/A; putative formula: C2H2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P5_C1-C12_NEG:scan:4329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345485 SCANS=23946 52.681702 10.0 59.483398 11.0 61.6157 11.0 69.899902 11.0 79.717003 10.0 81.152603 12.0 106.2463 12.0 112.160599 11.0 145.076904 39.0 148.120605 10.0 173.059006 19.0 173.071304 999.0 173.5233 110.0 174.075699 55.0 198.067993 47.0 208.282501 11.0 216.076904 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345486 PEPMASS=238.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 60.8618 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ114:scan:23136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345486 SCANS=23947 71.457603 194.0 71.458397 429.0 71.459099 593.0 71.459801 583.0 71.460503 412.0 107.054497 279.0 107.055901 467.0 107.057198 540.0 107.058502 460.0 107.059898 284.0 132.561401 261.0 132.563293 451.0 132.565094 544.0 132.566895 482.0 132.568802 300.0 163.031601 258.0 163.034103 473.0 163.036606 582.0 163.039093 515.0 163.041595 323.0 168.021896 438.0 168.024506 621.0 168.0271 657.0 168.029694 526.0 168.032303 309.0 177.388901 227.0 177.391693 433.0 177.394501 527.0 177.3974 433.0 177.400208 216.0 178.045898 259.0 178.048798 492.0 178.051605 602.0 178.054504 505.0 178.057297 280.0 194.897202 213.0 194.900497 589.0 194.903702 940.0 194.906998 999.0 194.910294 725.0 194.913498 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345487 PEPMASS=348.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic TAN 1446A (delta mass: 43.8509 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345487 SCANS=23948 193.123795 15.0 203.071304 13.0 207.008606 19.0 217.156906 23.0 219.128693 23.0 225.161697 25.0 229.040497 25.0 231.190704 14.0 233.178604 12.0 237.063599 19.0 239.062302 17.0 243.169098 52.0 245.020798 35.0 247.237503 26.0 257.113098 18.0 259.172394 26.0 261.165497 202.0 262.132996 24.0 263.194214 18.0 264.048889 14.0 267.135895 43.0 269.179596 13.0 273.186615 69.0 275.222412 56.0 276.231506 12.0 277.145691 103.0 279.121185 17.0 281.131897 186.0 283.071899 12.0 287.118713 143.0 289.095215 60.0 290.105713 22.0 291.221985 47.0 293.240906 12.0 302.979706 336.0 304.3078 36.0 305.136597 999.0 305.984009 38.0 313.196014 34.0 317.040497 81.0 318.094391 18.0 319.176208 44.0 320.133911 33.0 321.173187 61.0 326.820404 56.0 329.177399 14.0 330.251007 26.0 331.147888 390.0 334.036194 63.0 348.989807 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345488 PEPMASS=376.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 165.043 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345488 SCANS=23949 59.012501 625.0 66.033699 171.0 68.018303 49.0 68.243401 56.0 71.012604 372.0 89.0233 225.0 92.0495 92.0 94.028702 64.0 95.336304 67.0 101.023201 127.0 113.022697 97.0 113.153503 51.0 119.033798 95.0 120.043999 663.0 138.054596 169.0 164.034195 999.0 201.7397 49.0 223.6642 60.0 255.211304 61.0 331.942596 57.0 344.099915 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345489 PEPMASS=972.735 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 631.6265 Da; putative annotation: N/A; putative formula: C42H81NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlHG-3_Neg_high:scan:11705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345489 SCANS=23950 101.022598 239.0 101.023102 469.0 101.023697 457.0 101.0242 274.0 113.022003 206.0 113.022598 346.0 113.0233 413.0 113.023903 362.0 113.024597 232.0 119.033997 212.0 119.034698 205.0 134.307007 183.0 143.033005 196.0 143.033905 243.0 143.034805 217.0 178.287201 394.0 178.288498 634.0 178.289795 641.0 178.291107 434.0 179.053894 188.0 179.055206 218.0 199.047195 187.0 208.3629 182.0 208.364502 201.0 221.449799 182.0 350.167999 186.0 350.171509 217.0 392.385803 192.0 392.390015 213.0 404.937103 206.0 404.941498 212.0 416.412415 215.0 416.416992 194.0 515.478027 219.0 515.484192 203.0 648.609314 458.0 648.618225 797.0 648.627075 999.0 648.635925 730.0 648.644775 397.0 792.656616 263.0 792.668579 321.0 792.680603 268.0 941.30603 214.0 941.321472 280.0 941.336975 247.0 972.703186 201.0 972.719482 469.0 972.735779 519.0 972.752075 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345490 PEPMASS=544.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 363.1683 Da; putative annotation: N/A; putative formula: C19H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A6:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345490 SCANS=23951 54.921101 57.0 57.970001 56.0 59.013199 300.0 71.013298 321.0 83.180397 67.0 89.0242 481.0 99.008904 82.0 101.024399 288.0 102.027397 69.0 108.109001 66.0 113.024597 151.0 131.034897 138.0 136.439896 79.0 149.0457 198.0 151.040405 234.0 165.053894 81.0 172.650497 77.0 231.485901 69.0 265.701691 94.0 343.157806 90.0 361.166687 311.0 362.170013 999.0 524.221619 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345491 PEPMASS=447.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 279.0888 Da; putative annotation: N/A; putative formula: C17H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345491 SCANS=23952 81.033096 17.0 83.012299 25.0 91.053802 39.0 93.033096 78.0 107.048798 92.0 108.020302 29.0 108.043999 87.0 109.028198 25.0 111.007301 11.0 112.002502 42.0 121.028603 13.0 123.0438 327.0 130.086105 16.0 135.0439 495.0 139.038696 18.0 149.0233 19.0 150.054901 999.0 153.018097 51.0 154.021805 11.0 167.037094 40.0 179.033905 126.0 184.075699 26.0 222.040298 416.0 319.145111 58.0 360.155212 11.0 375.170105 18.0 403.166199 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345492 PEPMASS=347.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 174.0643 Da; putative annotation: N/A; putative formula: C6H10N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345492 SCANS=23953 84.045197 16.0 87.056099 23.0 96.008904 126.0 111.056198 42.0 112.040199 11.0 113.0354 66.0 114.019402 166.0 129.066696 19.0 131.045898 109.0 155.045898 878.0 155.052597 16.0 155.055801 12.0 173.056503 999.0 173.064194 17.0 173.069702 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345493 PEPMASS=879.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 686.3666 Da; putative annotation: N/A; putative formula: C38H54O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345493 SCANS=23954 62.179001 98.0 69.3573 86.0 71.012901 346.0 72.992104 259.0 75.007896 147.0 85.028702 384.0 89.023697 98.0 91.802803 97.0 94.0532 85.0 99.007797 151.0 112.027298 85.0 113.023499 710.0 122.639099 107.0 145.033493 106.0 158.003006 91.0 164.212097 96.0 166.307007 96.0 175.024307 214.0 193.035095 458.0 252.900604 93.0 288.370697 93.0 300.936707 103.0 303.349609 255.0 303.371704 999.0 337.256104 98.0 351.056793 804.0 462.460388 96.0 521.711975 114.0 879.405273 774.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345494 PEPMASS=293.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 114.0432 Da; putative annotation: D-Asparagine; putative formula: C4H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345494 SCANS=23955 70.029999 33.0 71.013802 16.0 95.026001 40.0 98.025803 33.0 101.025497 88.0 110.062202 22.0 111.0214 26.0 111.057602 17.0 112.987198 37.0 113.037003 326.0 114.020798 176.0 131.0466 999.0 153.066406 14.0 155.045303 38.0 173.054794 165.0 203.066101 110.0 206.102295 16.0 274.882812 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345495 PEPMASS=317.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 129.0426 Da; putative annotation: Glutamic acid; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:POOL-_1:scan:4276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345495 SCANS=23956 58.0298 105.0 59.013901 50.0 82.030502 37.0 84.046097 54.0 85.1483 18.0 102.056198 499.0 116.929001 20.0 126.055801 23.0 127.0522 44.0 128.035797 999.0 128.048294 30.0 146.046997 503.0 170.045197 49.0 188.055801 95.0 213.088196 41.0 229.327896 17.0 239.066696 23.0 273.111908 17.0 280.847595 27.0 281.079407 32.0 298.858612 21.0 299.087708 107.0 299.125488 34.0 317.099609 243.0 317.141998 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345496 PEPMASS=293.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Histidine (delta mass: 139.0237 Da; putative annotation: N/A; putative formula: C2HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_E1-E12_NEG:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345496 SCANS=23957 81.0457 19.0 88.039902 30.0 93.045197 47.0 110.065804 31.0 110.067596 42.0 110.0718 999.0 110.077202 13.0 111.075104 39.0 127.050598 74.0 134.072601 18.0 136.051804 18.0 137.035004 60.0 146.072495 14.0 154.051605 30.0 154.054703 39.0 154.061493 931.0 154.070297 11.0 155.065796 46.0 163.098206 90.0 164.083099 15.0 173.517899 17.0 173.527405 26.0 181.110001 22.0 225.098404 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345497 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 188.1207 Da; putative annotation: N/A; putative formula: C6H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_087:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345497 SCANS=23958 57.034401 731.0 59.013599 999.0 71.013901 136.0 71.049599 212.0 72.993301 206.0 73.029099 404.0 83.050102 241.0 85.029701 303.0 87.008904 482.0 87.0457 195.0 97.029404 203.0 99.045303 198.0 99.082298 179.0 101.025597 148.0 109.066498 248.0 111.081596 175.0 113.0242 180.0 121.065498 163.0 123.081703 233.0 135.082001 206.0 149.098206 199.0 151.077805 201.0 151.113007 181.0 153.093597 170.0 161.097504 184.0 177.092499 171.0 203.144394 174.0 205.124496 213.0 215.142899 261.0 233.196106 259.0 259.170685 294.0 277.182587 520.0 321.176605 435.0 365.181885 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345498 PEPMASS=325.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 100.0429 Da; putative annotation: N/A; putative formula: C7H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_009:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345498 SCANS=23959 57.033699 813.0 59.012901 807.0 69.0326 340.0 71.013 376.0 72.991798 732.0 73.028198 485.0 85.028297 640.0 87.0075 480.0 95.047997 529.0 99.045097 423.0 110.0233 352.0 110.059799 574.0 112.038902 848.0 121.063904 700.0 122.0597 384.0 123.0438 544.0 127.0504 819.0 128.033295 999.0 135.0439 380.0 135.079407 676.0 138.054901 487.0 147.078293 692.0 149.095505 743.0 163.074402 409.0 175.074799 760.0 175.110199 686.0 178.257996 926.0 192.102203 372.0 193.086105 822.0 201.090302 360.0 219.106293 860.0 325.098785 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345499 PEPMASS=307.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 146.9399 Da; putative annotation: N/A; putative formula: C2HN3O-1S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345499 SCANS=23960 59.012798 304.0 71.012802 405.0 72.992104 221.0 73.028503 262.0 75.007797 155.0 78.958099 206.0 79.956497 103.0 80.964203 242.0 81.033699 94.0 83.012901 96.0 85.028603 276.0 87.007797 999.0 87.9244 89.0 89.0233 359.0 96.959198 234.0 97.028503 167.0 100.039398 103.0 101.023399 220.0 102.955803 93.0 103.919296 575.0 109.028702 108.0 111.008102 85.0 113.023598 152.0 115.919998 86.0 118.942902 129.0 123.945702 125.0 125.023697 87.0 127.0392 101.0 128.034607 151.0 129.018494 321.0 129.055099 91.0 141.054993 96.0 143.034103 203.0 144.944702 98.0 154.050201 85.0 157.966797 99.0 158.938095 354.0 161.044998 123.0 178.977203 90.0 186.933197 96.0 193.860397 98.0 201.956894 223.0 214.926605 153.0 231.967804 153.0 260.93219 106.0 261.978302 517.0 263.114685 120.0 278.94281 94.0 306.120392 98.0 307.102509 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345500 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 504.169 Da; putative annotation: N/A; putative formula: C18H32O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RM_BESC-351-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run704:scan:5487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345500 SCANS=23961 71.013298 72.0 71.632797 15.0 87.008499 33.0 89.024101 139.0 101.0242 80.0 102.297203 21.0 113.0242 58.0 113.684097 19.0 119.035103 56.0 125.024002 21.0 172.690201 20.0 179.056 160.0 185.594193 18.0 221.066696 115.0 245.004898 21.0 281.44519 21.0 310.26889 19.0 325.81131 20.0 503.161591 999.0 597.466675 20.0 756.895325 26.0 1007.330017 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345501 PEPMASS=303.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 110.0372 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345501 SCANS=23962 57.0336 277.0 59.012798 702.0 69.0336 234.0 71.012901 455.0 72.992203 682.0 73.028397 577.0 75.007698 476.0 78.9179 371.0 80.916 413.0 81.0336 222.0 83.0494 320.0 85.028603 508.0 87.007797 763.0 87.044296 244.0 95.049202 268.0 96.959099 342.0 97.028503 543.0 97.064796 281.0 99.007797 259.0 99.044197 361.0 101.0233 274.0 107.0494 216.0 109.028099 324.0 109.064903 530.0 111.008102 311.0 111.044296 484.0 113.023598 325.0 115.039299 242.0 123.044403 398.0 125.023399 339.0 125.0597 402.0 127.039597 388.0 127.075302 308.0 135.080505 426.0 137.059906 348.0 139.039993 329.0 139.075699 212.0 141.055099 254.0 153.054901 460.0 153.091797 429.0 179.071106 287.0 197.081604 346.0 215.085907 225.0 219.847397 222.0 241.071396 292.0 259.078491 254.0 259.111298 352.0 285.061188 344.0 303.071014 884.0 303.1073 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345502 PEPMASS=262.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345502 SCANS=23963 72.007797 45.0 78.957703 59.0 91.054199 43.0 103.0541 11.0 114.054802 43.0 114.091202 234.0 126.0914 76.0 132.885101 22.0 134.8936 138.0 135.893204 19.0 136.890503 84.0 144.868698 99.0 146.865707 152.0 147.044098 365.0 147.055893 11.0 148.862701 37.0 150.858902 22.0 164.006302 11.0 164.070801 999.0 172.889603 50.0 216.903595 12.0 218.116699 47.0 247.098007 23.0 262.082489 12.0 262.118408 13.0 262.144196 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345503 PEPMASS=1188.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1027.368 Da; putative annotation: N/A; putative formula: C76H45N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B2:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345503 SCANS=23964 53.867802 121.0 55.372601 124.0 61.7141 112.0 71.014099 341.0 74.3517 124.0 80.769402 137.0 81.845901 132.0 85.029602 322.0 87.009598 131.0 89.024902 245.0 94.741898 119.0 101.025299 153.0 113.025002 999.0 143.0354 200.0 161.046494 705.0 179.0569 265.0 230.029007 144.0 273.10379 116.0 341.108887 169.0 909.800598 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345504 PEPMASS=439.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 214.0475 Da; putative annotation: N/A; putative formula: C9H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345504 SCANS=23965 59.013199 144.0 69.033997 69.0 71.013397 275.0 72.992699 171.0 73.029099 264.0 75.008301 278.0 81.034203 48.0 83.013496 84.0 83.049797 41.0 85.028999 86.0 87.008598 190.0 89.024101 54.0 93.034203 41.0 97.029198 66.0 99.008797 115.0 99.045197 51.0 109.029503 202.0 111.008797 75.0 111.045197 59.0 115.003899 196.0 117.019798 44.0 123.045502 44.0 125.024399 79.0 127.003601 41.0 127.040199 67.0 133.014008 56.0 135.029999 183.0 139.003494 150.0 139.040207 66.0 141.019608 65.0 151.040695 62.0 153.019302 45.0 167.034698 42.0 169.014496 46.0 169.050705 49.0 171.029999 234.0 173.009506 53.0 173.045502 999.0 175.024902 435.0 183.029404 49.0 199.025208 55.0 201.040604 58.0 213.040298 222.0 225.040695 61.0 229.035507 51.0 241.035706 57.0 271.046112 50.0 273.06131 48.0 289.055603 69.0 291.071899 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345505 PEPMASS=425.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 97.9729 Da; putative annotation: N/A; putative formula: C4H3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345505 SCANS=23966 78.957703 77.0 96.969101 144.0 127.050499 45.0 137.068497 31.0 145.060104 112.0 164.066498 51.0 165.065506 51.0 169.098206 35.0 181.096298 54.0 181.105103 27.0 197.082108 187.0 200.137207 75.0 229.013794 60.0 284.161011 112.0 309.155304 187.0 327.1297 96.0 327.166901 999.0 381.178406 130.0 394.177887 53.0 425.14859 370.0 425.178406 27.0 425.252197 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345506 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.1156 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N11_neg_1:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345506 SCANS=23967 50.686401 176.0 57.0336 328.0 59.012901 652.0 60.2108 175.0 72.992104 400.0 73.028503 326.0 75.007698 219.0 77.902 215.0 80.916397 213.0 83.0495 211.0 85.028503 593.0 85.065002 170.0 87.007797 631.0 87.044701 204.0 95.049103 233.0 97.028603 313.0 99.044197 368.0 101.023697 241.0 104.029999 215.0 109.028801 220.0 111.044296 544.0 113.0243 297.0 121.065598 271.0 123.0448 294.0 125.060501 267.0 126.904602 200.0 137.060699 381.0 139.039597 215.0 149.060394 416.0 151.075607 320.0 153.054993 198.0 157.193207 170.0 163.076004 220.0 165.055893 239.0 165.092407 186.0 175.112198 191.0 187.076706 208.0 201.929504 169.0 203.107697 239.0 205.086197 227.0 231.104904 226.0 247.101501 178.0 257.120911 253.0 264.929504 256.0 273.114288 197.0 275.129211 231.0 335.108093 190.0 345.135895 228.0 381.110291 930.0 381.157501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345507 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 262.1214 Da; putative annotation: N/A; putative formula: C16H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345507 SCANS=23968 59.013 684.0 69.0336 286.0 71.012901 672.0 72.992203 999.0 73.028503 914.0 75.007797 898.0 81.0336 335.0 83.049202 312.0 85.028603 727.0 87.007797 949.0 87.044197 283.0 89.023399 312.0 97.028603 429.0 99.007797 321.0 99.044197 591.0 101.023598 658.0 109.028603 556.0 109.0653 251.0 111.044197 612.0 113.023697 747.0 113.059998 261.0 115.039101 348.0 117.018204 282.0 121.064796 320.0 123.043999 393.0 123.081001 313.0 125.023697 435.0 125.059799 502.0 127.039497 353.0 129.0186 271.0 135.0439 261.0 137.060104 461.0 139.039703 301.0 139.075104 346.0 151.0401 308.0 151.075607 384.0 153.054794 270.0 160.841202 314.0 162.838593 233.0 163.076096 369.0 165.055099 314.0 173.046097 249.0 177.091599 271.0 189.091995 278.0 219.914795 872.0 219.941101 444.0 279.122009 235.0 487.178711 826.0 487.212189 873.0 487.304413 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345508 PEPMASS=243.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 94.0018 Da; putative annotation: N/A; putative formula: H2N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345508 SCANS=23969 57.033199 27.0 59.012402 36.0 69.032898 10.0 70.028297 12.0 71.012199 21.0 78.957497 253.0 79.955803 15.0 80.9636 17.0 85.027901 17.0 87.043602 63.0 89.022797 373.0 96.007301 13.0 96.958603 21.0 96.968002 29.0 99.924103 30.0 100.038597 16.0 101.022797 20.0 109.039101 28.0 110.023003 11.0 113.022598 52.0 114.054298 395.0 115.0019 13.0 124.0056 83.0 128.033493 123.0 131.033203 999.0 132.010696 11.0 132.036804 24.0 135.054596 19.0 145.012299 46.0 148.005493 14.0 153.028595 55.0 169.044907 10.0 173.9608 19.0 181.096603 14.0 199.106796 32.0 217.027206 113.0 225.036499 11.0 225.086197 35.0 242.873795 18.0 243.024902 69.0 243.046494 122.0 243.098907 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345509 PEPMASS=496.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 100.0164 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345509 SCANS=23970 56.034801 89.0 58.028301 212.0 59.012402 645.0 70.228996 106.0 71.012497 535.0 72.991402 154.0 75.007202 182.0 79.398102 101.0 85.027901 999.0 87.007301 228.0 89.022797 195.0 95.012299 248.0 99.007301 318.0 106.1819 118.0 113.022903 775.0 117.017799 189.0 154.123001 170.0 166.122696 210.0 175.022903 109.0 184.133606 379.0 254.589706 118.0 270.769287 132.0 496.225311 851.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345510 PEPMASS=1307.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1128.3578 Da; putative annotation: N/A; putative formula: C54H56N12O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200428_neg_2:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345510 SCANS=23971 80.211502 134.0 85.027603 180.0 85.377602 131.0 85.429604 150.0 89.022903 315.0 89.1772 138.0 89.634697 139.0 97.028099 398.0 100.539703 171.0 101.023003 999.0 104.814499 137.0 113.023003 499.0 113.745201 149.0 116.5839 145.0 119.007202 163.0 119.0336 250.0 143.0336 496.0 161.044495 973.0 179.053802 323.0 217.485504 141.0 221.066895 406.0 1077.255493 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345511 PEPMASS=783.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 620.3637 Da; putative annotation: N/A; putative formula: C29H56N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345511 SCANS=23972 71.012001 65.0 71.761002 17.0 85.024902 30.0 92.586502 40.0 101.023697 112.0 112.9841 28.0 113.020203 141.0 115.043404 34.0 119.034599 66.0 122.9804 14.0 131.031204 81.0 143.033096 368.0 145.044907 14.0 152.991699 47.0 163.059998 597.0 179.054794 181.0 205.069794 749.0 206.066406 53.0 207.078506 48.0 222.954102 37.0 240.933502 33.0 247.081802 594.0 248.048096 45.0 248.088303 18.0 265.092102 32.0 295.1073 86.0 307.104401 30.0 308.102112 69.0 326.973114 29.0 425.666199 21.0 441.976715 26.0 588.187073 38.0 591.339111 23.0 591.383118 43.0 610.167419 19.0 735.407104 19.0 736.214783 26.0 737.412476 999.0 738.415588 68.0 762.556274 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345512 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A2:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345512 SCANS=23973 58.807899 120.0 59.013199 520.0 64.006798 203.0 69.994598 149.0 71.013397 278.0 75.008202 237.0 89.0242 451.0 93.523399 161.0 106.385498 165.0 119.530701 164.0 123.045502 148.0 137.024399 288.0 187.0979 358.0 190.001801 166.0 275.713287 179.0 277.640808 157.0 312.100586 266.0 327.124786 292.0 344.129486 276.0 359.151215 999.0 491.19101 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345513 PEPMASS=380.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 201.0292 Da; putative annotation: N/A; putative formula: C8H3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_31_10:scan:10638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345513 SCANS=23974 57.849701 164.0 59.0126 252.0 60.6469 181.0 63.872799 157.0 71.012604 320.0 73.028198 208.0 89.0233 443.0 91.291496 198.0 96.922997 464.0 101.0233 999.0 147.009506 200.0 159.646698 175.0 161.045105 264.0 180.058899 200.0 231.456696 240.0 236.393906 213.0 358.998596 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345514 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Nitroso-6-quinolinol (delta mass: 82.1966 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_3HRS_B_LIPID_023_NEG_24Mar16_Legolas_Mclass:scan:3642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345514 SCANS=23975 111.021896 334.0 168.211502 204.0 173.032898 929.0 179.213196 693.0 197.248795 999.0 228.239197 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345515 PEPMASS=535.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 329.32 Da; putative annotation: N/A; putative formula: C22H39N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-09-ESIneg_01_30833:scan:10400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345515 SCANS=23976 206.058105 882.0 415.101288 766.0 472.373505 533.0 489.393707 483.0 491.380615 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345516 PEPMASS=249.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_1:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345516 SCANS=23977 51.2617 13.0 57.0336 15.0 73.028702 11.0 79.956497 27.0 83.049301 15.0 109.065201 11.0 116.994904 27.0 117.069901 10.0 118.9916 11.0 119.0495 17.0 135.080093 13.0 137.059906 54.0 146.036697 27.0 151.075699 12.0 154.991898 12.0 161.060303 65.0 161.096497 26.0 163.039093 17.0 163.111893 17.0 177.091995 20.0 178.992004 20.0 182.987198 29.0 184.001694 25.0 184.502808 62.0 184.999603 39.0 187.148605 13.0 188.996902 20.0 189.127899 20.0 190.006699 12.0 190.026794 550.0 190.046402 19.0 203.144501 33.0 205.050507 999.0 205.066696 30.0 205.086502 75.0 205.123596 54.0 205.159698 181.0 213.019302 10.0 218.071594 55.0 220.984497 16.0 228.989197 176.0 231.138702 24.0 248.582108 66.0 248.975998 39.0 248.996597 68.0 249.040497 293.0 249.079102 83.0 249.115799 45.0 249.149994 622.0 249.182495 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345517 PEPMASS=1257.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 1096.5483 Da; putative annotation: N/A; putative formula: C44H84N6O25)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345517 SCANS=23978 59.0131 546.0 71.013199 247.0 73.0289 209.0 81.042801 68.0 81.998299 67.0 83.013298 86.0 85.029099 195.0 86.000397 73.0 87.0084 148.0 89.024101 222.0 96.203003 58.0 101.024498 155.0 103.039803 75.0 113.024902 111.0 115.039703 162.0 119.034599 183.0 125.034698 65.0 130.906403 69.0 131.034897 163.0 143.034897 297.0 169.125 101.0 182.421097 77.0 205.071594 192.0 251.511597 88.0 369.874298 83.0 448.355804 74.0 479.249115 999.0 662.428406 83.0 713.358826 74.0 766.409973 88.0 777.340515 595.0 1015.823181 83.0 1056.219727 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345518 PEPMASS=649.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 292.207 Da; putative annotation: N/A; putative formula: C17H29N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:5940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345518 SCANS=23979 227.146301 38.0 239.143402 30.0 271.135101 136.0 295.208588 83.0 339.197998 999.0 357.208893 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345519 PEPMASS=517.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 326.1128 Da; putative annotation: N/A; putative formula: C15H14N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8372:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345519 SCANS=23980 70.8536 44.0 105.068703 24.0 119.051201 185.0 121.028503 143.0 145.028198 95.0 147.045303 999.0 150.1595 13.0 161.059601 22.0 163.039597 519.0 165.056702 36.0 179.055099 32.0 190.787903 39.0 191.035904 733.0 201.053406 35.0 204.847595 14.0 311.097107 85.0 371.10611 38.0 517.137512 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345520 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345520 SCANS=23981 55.018002 96.0 57.033798 102.0 58.005199 15.0 59.0103 24.0 59.013 676.0 60.0163 16.0 63.023201 59.0 65.002502 509.0 67.018204 51.0 68.997398 71.0 71.013199 586.0 72.016602 16.0 72.992401 277.0 73.028801 25.0 75.008202 217.0 79.956802 21.0 83.013298 30.0 84.021202 29.0 85.028999 536.0 87.008301 178.0 89.023903 63.0 91.018501 797.0 92.022003 24.0 92.0839 59.0 95.013603 177.0 96.959702 79.0 99.008499 267.0 103.003502 73.0 108.021698 147.0 111.008797 129.0 113.024498 754.0 114.028099 24.0 115.003304 16.0 117.019203 94.0 121.029503 24.0 123.008904 56.0 123.045197 383.0 124.016197 31.0 124.0485 25.0 129.019394 31.0 131.035004 20.0 134.037094 24.0 139.003799 16.0 139.040497 52.0 167.035004 999.0 167.071503 32.0 168.038605 90.0 175.024796 80.0 193.035294 195.0 302.055511 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345521 PEPMASS=542.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 363.156 Da; putative annotation: N/A; putative formula: C14H26N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345521 SCANS=23982 59.011902 999.0 61.986 333.0 72.991096 285.0 85.028397 666.0 89.022903 999.0 90.998802 285.0 101.024597 666.0 113.026199 999.0 119.037201 333.0 125.026199 285.0 131.036697 285.0 141.003799 285.0 143.026901 285.0 159.031693 666.0 161.042496 666.0 179.054794 666.0 187.113205 285.0 194.037201 285.0 201.037094 285.0 202.028702 333.0 205.050201 666.0 207.043304 333.0 213.957306 285.0 230.138504 285.0 232.035599 285.0 260.024292 285.0 273.055695 285.0 279.070709 285.0 334.068115 285.0 339.098389 285.0 361.065399 333.0 362.056793 333.0 421.105713 285.0 422.086792 285.0 437.11969 285.0 464.048889 285.0 469.142914 285.0 479.066498 285.0 479.986694 285.0 497.139313 999.0 542.169312 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345522 PEPMASS=358.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 180.0713 Da; putative annotation: N/A; putative formula: C3H13N6O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106RM_SKWD-24-1-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run935:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345522 SCANS=23983 59.013199 111.0 60.016399 17.0 71.013298 102.0 72.016701 19.0 72.992599 13.0 89.0242 187.0 90.027496 44.0 101.024498 99.0 102.027901 33.0 113.024597 49.0 114.027901 31.0 119.035004 102.0 120.038002 32.0 143.035004 11.0 161.045593 14.0 162.032394 118.0 163.035706 145.0 177.055695 611.0 178.059097 999.0 179.056107 25.0 180.059402 11.0 358.123108 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345523 PEPMASS=199.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 48.0353 Da; putative annotation: N/A; putative formula: C5H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:4647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345523 SCANS=23984 42.997501 999.0 58.028198 856.0 59.007599 999.0 61.801399 856.0 71.011803 856.0 78.967201 856.0 81.028603 856.0 83.029503 999.0 83.790703 856.0 93.997398 856.0 101.031097 856.0 115.045898 856.0 116.922699 856.0 120.975304 856.0 125.018303 856.0 133.057098 856.0 136.010803 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345524 PEPMASS=258.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2G:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345524 SCANS=23985 58.806499 42.0 67.056099 45.0 69.087196 50.0 70.029404 70.0 79.806396 48.0 86.877899 49.0 93.380203 43.0 96.008797 220.0 113.035202 91.0 113.692902 43.0 113.948402 45.0 114.018898 150.0 131.045593 103.0 155.039093 58.0 155.045807 866.0 173.056396 999.0 173.454895 190.0 173.464493 269.0 242.506607 53.0 251.636398 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345525 PEPMASS=521.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MMV020321 (delta mass: 135.9665 Da; putative annotation: N/A; putative formula: C3H6P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE15:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345525 SCANS=23986 112.985497 240.0 180.973099 115.0 248.960403 545.0 316.947906 246.0 317.098206 352.0 384.935089 31.0 385.085785 907.0 453.073212 199.0 521.210815 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345526 PEPMASS=850.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 591.9188 Da; putative annotation: N/A; putative formula: C12H12N14O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ph_neg:scan:10723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345526 SCANS=23987 64.003601 19.0 78.957298 234.0 80.246101 22.0 92.217102 104.0 96.967903 77.0 121.526199 27.0 152.993393 387.0 167.530304 23.0 172.827698 32.0 222.998093 226.0 223.832504 29.0 237.0159 28.0 241.008102 847.0 253.213196 120.0 254.2173 48.0 255.229095 838.0 256.233002 55.0 259.019012 97.0 281.244507 42.0 282.248993 32.0 295.258087 95.0 296.263214 44.0 297.033386 91.0 297.275299 999.0 298.279388 77.0 391.220612 29.0 433.264801 150.0 434.26239 34.0 482.741302 34.0 508.0448 31.0 595.314392 99.0 706.611816 29.0 796.341003 38.0 850.539429 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345527 PEPMASS=323.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 132.1955 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:18226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345527 SCANS=23988 59.0145 18.0 89.0065 44.0 90.011101 22.0 132.977203 179.0 133.976593 50.0 161.012207 20.0 163.027206 228.0 173.043198 31.0 189.042297 166.0 190.039505 38.0 191.055206 999.0 192.055099 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345528 PEPMASS=355.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 126.0081 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ91_neg_1:scan:4310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345528 SCANS=23989 78.577904 90.0 79.798401 93.0 96.959099 999.0 99.633003 98.0 106.880203 107.0 132.529602 91.0 132.990097 150.0 154.991898 206.0 166.726501 109.0 170.987 170.0 190.9935 127.0 198.981705 169.0 204.989899 133.0 206.989594 124.0 210.998993 383.0 215.932693 101.0 216.989899 160.0 225.147293 113.0 225.169296 167.0 228.990097 272.0 231.0047 325.0 256.084503 110.0 265.822388 99.0 266.986908 353.0 270.979614 109.0 294.983704 260.0 314.983795 102.0 355.121399 347.0 355.192993 290.0 355.297699 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345529 PEPMASS=553.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 212.1051 Da; putative annotation: N/A; putative formula: C6H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345529 SCANS=23990 54.858601 81.0 59.0126 541.0 69.7164 425.0 71.012299 376.0 78.957703 163.0 87.007301 129.0 89.023003 159.0 96.778099 142.0 101.022697 210.0 107.012299 108.0 121.027702 111.0 123.043404 90.0 125.022797 244.0 139.074905 256.0 149.022507 170.0 150.0298 218.0 156.449005 87.0 161.044205 209.0 165.054001 178.0 167.069702 169.0 169.011993 114.0 179.054901 140.0 181.049301 176.0 183.102203 438.0 183.117203 104.0 195.065308 142.0 197.118103 140.0 225.111404 172.0 271.061096 114.0 289.159607 100.0 323.097687 254.0 335.437592 115.0 341.108307 999.0 391.140106 345.0 433.111389 307.0 507.207092 365.0 543.362 104.0 549.667419 95.0 553.200317 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345530 PEPMASS=333.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345530 SCANS=23991 57.0336 103.0 59.012901 223.0 69.033401 91.0 71.012703 201.0 72.992104 549.0 73.028397 349.0 75.007797 407.0 83.049202 109.0 85.028297 325.0 87.007698 273.0 87.043999 132.0 95.049202 89.0 97.028198 171.0 97.065102 73.0 99.0075 71.0 99.0439 166.0 101.0233 178.0 109.064499 116.0 111.044197 170.0 113.023201 140.0 113.059799 74.0 115.038696 136.0 117.018303 193.0 123.0439 106.0 125.023201 64.0 125.059799 185.0 127.038803 130.0 127.0755 79.0 135.044296 74.0 135.080902 63.0 137.059601 104.0 139.075607 103.0 141.054703 116.0 143.033798 69.0 153.091507 88.0 155.070099 123.0 165.091003 99.0 177.039993 389.0 211.096298 80.0 220.127396 319.0 245.126999 74.0 246.113007 100.0 261.113403 113.0 289.11731 218.0 297.098297 134.0 303.165192 64.0 315.106293 77.0 315.143188 207.0 333.112213 891.0 333.1539 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345531 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylglutamine (delta mass: 111.0325 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345531 SCANS=23992 73.736504 24.0 74.155403 23.0 82.030296 165.0 84.046303 42.0 86.198601 21.0 98.6138 22.0 112.041702 52.0 127.051697 233.0 128.035995 999.0 128.0457 33.0 139.236404 26.0 145.061707 227.0 149.318893 23.0 151.087296 27.0 158.3629 24.0 171.076096 49.0 185.0923 24.0 187.107407 47.0 194.092102 113.0 212.102997 103.0 229.120102 56.0 238.083496 216.0 239.067398 151.0 256.094299 38.0 259.129303 53.0 273.005096 27.0 339.836212 24.0 340.608887 24.0 349.161102 91.0 367.126007 257.0 378.91571 28.0 385.137695 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345532 PEPMASS=457.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 262.2296 Da; putative annotation: Massbank:EQ331653 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:6263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345532 SCANS=23993 50.646702 65.0 50.822601 72.0 51.845402 82.0 53.611198 66.0 59.012402 178.0 68.343903 72.0 71.012497 149.0 75.007202 207.0 75.624603 81.0 85.027802 304.0 88.397003 72.0 93.146599 63.0 94.137497 85.0 98.322098 73.0 99.9245 78.0 111.007301 77.0 115.919403 132.0 129.0177 144.0 136.0327 77.0 177.038803 194.0 179.033493 185.0 185.192993 69.0 195.413605 91.0 279.232391 999.0 292.216705 82.0 357.327301 83.0 457.286804 238.0 457.346497 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345533 PEPMASS=321.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 172.0553 Da; putative annotation: N/A; putative formula: C10H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345533 SCANS=23994 59.014301 878.0 71.016701 423.0 81.032898 75.0 83.0504 76.0 85.0327 154.0 87.010002 104.0 89.026604 316.0 115.019798 807.0 127.020302 188.0 127.0401 251.0 129.055603 63.0 156.996994 70.0 157.048294 314.0 171.008896 73.0 171.047699 292.0 174.987503 74.0 175.042206 148.0 187.041504 381.0 189.057297 115.0 247.062607 394.0 261.071503 721.0 321.099792 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345534 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345534 SCANS=23995 57.033501 160.0 59.012901 301.0 61.009602 143.0 65.991203 119.0 69.033501 115.0 72.992302 253.0 73.028702 348.0 87.007599 306.0 97.028603 149.0 167.6745 136.0 189.092102 182.0 219.010803 999.0 219.036606 318.0 219.103699 239.0 303.146088 228.0 397.148285 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345535 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345535 SCANS=23996 57.033798 327.0 59.013 521.0 69.033798 218.0 71.012901 360.0 72.992203 999.0 73.028503 771.0 75.007896 584.0 81.033699 212.0 83.0494 213.0 85.028503 433.0 87.007896 549.0 87.044296 232.0 97.028503 495.0 99.007896 268.0 99.044296 471.0 101.023697 443.0 107.0494 292.0 109.028603 314.0 111.007797 318.0 111.044296 243.0 113.023598 374.0 115.039299 257.0 121.064301 205.0 123.044296 401.0 125.0233 305.0 125.060402 246.0 137.060104 342.0 139.039307 226.0 139.074905 219.0 141.055099 227.0 151.038605 180.0 151.074997 187.0 153.054901 295.0 161.060196 274.0 162.838303 205.0 163.075897 369.0 165.055298 263.0 167.070999 219.0 177.091995 213.0 179.070999 180.0 191.070801 195.0 205.085297 214.0 219.103302 211.0 220.607193 195.0 220.633499 436.0 223.097305 184.0 233.082901 251.0 421.152588 184.0 425.150085 206.0 457.175598 995.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345536 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 33.0101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:10543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345536 SCANS=23997 50.017502 404.0 52.873901 360.0 59.013 836.0 71.012604 436.0 89.023598 972.0 101.023201 422.0 116.928101 586.0 119.033798 442.0 163.060898 779.0 165.590698 375.0 180.940704 480.0 207.087204 999.0 209.155396 502.0 253.143906 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345537 PEPMASS=278.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Ser (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345537 SCANS=23998 72.008797 131.0 72.009102 123.0 73.040199 180.0 73.040497 240.0 73.040802 188.0 74.023903 206.0 74.0243 386.0 74.024597 556.0 74.024902 496.0 74.0252 300.0 74.025497 120.0 83.024399 116.0 83.024696 202.0 83.025101 266.0 83.025398 210.0 83.025803 121.0 87.055298 199.0 87.055702 508.0 87.056099 846.0 87.056503 999.0 87.0569 712.0 87.057297 385.0 99.055 125.0 99.055496 379.0 99.055901 647.0 99.056396 834.0 99.0569 645.0 99.057297 374.0 99.0578 119.0 104.034302 163.0 104.034798 289.0 104.035301 388.0 104.035797 310.0 104.036301 182.0 113.034599 142.0 113.035202 232.0 113.035797 254.0 113.036301 171.0 143.046204 129.0 144.077103 115.0 144.078003 161.0 144.078796 134.0 156.077698 129.0 156.078705 116.0 218.075806 119.0 218.077301 204.0 218.078796 247.0 218.080399 176.0 248.088303 135.0 248.090195 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345538 PEPMASS=785.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 282.0165 Da; putative annotation: N/A; putative formula: C15H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:5922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345538 SCANS=23999 101.021896 333.0 113.018898 285.0 143.986694 333.0 172.952805 285.0 179.058701 666.0 182.0233 285.0 183.014404 285.0 194.2155 285.0 195.052704 285.0 202.970703 285.0 226.845901 285.0 227.030106 285.0 239.904404 285.0 255.051407 285.0 259.026001 666.0 281.001495 333.0 293.005188 285.0 300.049896 285.0 301.046387 285.0 302.897491 285.0 303.076111 285.0 323.000488 333.0 346.943298 285.0 347.844391 285.0 353.027191 666.0 360.979889 285.0 362.840698 285.0 366.985809 285.0 371.019104 333.0 377.0802 666.0 378.076996 285.0 382.843994 333.0 383.036499 666.0 395.038696 285.0 402.002014 285.0 425.051392 666.0 443.060303 999.0 460.257202 285.0 503.129608 333.0 503.911713 333.0 605.130188 333.0 623.114502 666.0 665.013123 333.0 665.13269 999.0 671.024597 333.0 707.15332 333.0 724.99762 333.0 725.167908 666.0 785.136292 666.0 785.30957 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345539 PEPMASS=621.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 472.3027 Da; putative annotation: N/A; putative formula: C30H40N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345539 SCANS=24000 59.012501 380.0 61.9869 89.0 71.012299 200.0 72.991699 119.0 73.028 250.0 75.128799 51.0 77.118599 46.0 85.028099 139.0 87.007103 149.0 87.043602 72.0 89.022903 137.0 91.797798 108.0 101.023003 153.0 102.219597 53.0 103.038803 156.0 104.9664 48.0 113.022697 52.0 115.038498 131.0 116.927696 92.0 119.033699 71.0 121.712502 64.0 128.236801 56.0 131.033798 383.0 135.043594 201.0 141.090897 999.0 143.033493 383.0 145.0495 123.0 150.482605 52.0 151.039001 59.0 162.065598 65.0 163.060303 197.0 179.034393 64.0 205.054703 52.0 205.070908 325.0 230.096207 49.0 239.397903 57.0 387.372101 47.0 418.799713 65.0 451.217407 71.0 601.496521 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345540 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 152.0843 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_2:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345540 SCANS=24001 59.012901 518.0 66.040199 168.0 66.4599 147.0 71.012802 354.0 72.282402 151.0 72.991898 265.0 73.028297 333.0 76.957199 196.0 80.964203 232.0 83.012604 148.0 83.049301 173.0 83.187103 178.0 85.028603 419.0 87.007896 470.0 87.044197 199.0 95.118698 157.0 97.028603 261.0 99.007599 337.0 99.0438 221.0 101.022797 180.0 109.028099 192.0 110.327904 167.0 111.044403 397.0 113.023499 294.0 123.044502 221.0 127.039902 236.0 136.9077 153.0 137.060104 354.0 139.075699 190.0 141.054596 185.0 151.075607 212.0 153.055893 234.0 167.070999 168.0 189.0914 196.0 207.481598 172.0 218.4422 999.0 235.095093 190.0 261.078186 214.0 297.098999 329.0 297.134491 378.0 299.10141 166.0 303.163696 273.0 343.100189 529.0 343.139404 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345541 PEPMASS=385.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1619 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345541 SCANS=24002 57.0345 300.0 59.013699 893.0 65.085503 132.0 65.300301 110.0 68.583199 135.0 69.034599 213.0 71.013702 533.0 73.029404 365.0 74.850403 131.0 76.2286 134.0 77.795799 113.0 78.701302 117.0 82.9814 133.0 83.050201 449.0 85.029198 156.0 95.050201 339.0 99.044998 264.0 109.065804 999.0 110.069199 267.0 111.045097 361.0 111.081497 207.0 115.040001 385.0 116.928398 110.0 121.065598 352.0 122.069397 155.0 127.040001 125.0 129.055695 134.0 129.091904 136.0 145.050598 752.0 149.097198 246.0 150.100494 143.0 150.674301 151.0 151.076904 116.0 153.055206 124.0 155.071106 189.0 163.911194 131.0 194.090393 143.0 195.091995 190.0 229.107407 128.0 230.111893 132.0 231.112701 187.0 329.062714 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345542 PEPMASS=549.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 208.0886 Da; putative annotation: N/A; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345542 SCANS=24003 59.012199 654.0 63.399101 155.0 66.098801 175.0 71.0121 497.0 74.486397 177.0 80.079697 167.0 88.917397 173.0 89.023003 999.0 89.566399 195.0 96.924698 192.0 99.244904 204.0 113.023399 220.0 116.847603 243.0 149.966507 191.0 175.096893 574.0 180.608505 220.0 216.687805 197.0 223.126205 182.0 224.148605 187.0 227.210602 216.0 230.633301 219.0 236.482803 208.0 341.101196 334.0 399.145905 319.0 549.194397 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345543 PEPMASS=279.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 168.9925 Da; putative annotation: N/A; putative formula: C6H4NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345543 SCANS=24004 58.4827 595.0 60.491402 414.0 61.9884 803.0 97.281898 454.0 110.025299 512.0 131.569595 471.0 152.862701 486.0 235.003296 999.0 239.224197 519.0 277.230103 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345544 PEPMASS=711.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 532.3538 Da; putative annotation: N/A; putative formula: C29H57O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:7350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345544 SCANS=24005 50.9375 73.0 55.4016 76.0 61.422501 73.0 73.028 999.0 87.007301 406.0 89.023003 180.0 92.217903 267.0 95.731499 89.0 101.023201 218.0 105.873497 91.0 113.022797 255.0 119.033302 180.0 120.383797 95.0 125.022598 96.0 143.032898 314.0 161.042496 224.0 171.705505 138.0 193.751007 90.0 323.094513 459.0 341.301086 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345545 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 224.0685 Da; putative annotation: N/A; putative formula: C11H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345545 SCANS=24006 59.0126 379.0 71.012604 144.0 72.991898 20.0 73.028198 25.0 85.028198 85.0 87.007401 20.0 89.0233 152.0 93.033203 77.0 96.958801 20.0 99.9245 28.0 101.0233 174.0 104.926804 19.0 113.023399 101.0 119.033699 75.0 119.049103 26.0 130.085999 81.0 135.007599 53.0 137.022903 47.0 145.028 56.0 147.043793 109.0 151.002304 60.0 151.038605 24.0 153.018204 46.0 161.044998 23.0 163.002899 157.0 163.0392 27.0 163.075394 28.0 164.070694 22.0 165.055099 96.0 166.025803 76.0 167.033798 52.0 179.106705 27.0 181.049805 123.0 193.050095 999.0 193.068405 46.0 205.050201 127.0 223.061295 308.0 228.980194 140.0 255.066696 187.0 257.045197 28.0 269.045288 21.0 271.062012 91.0 283.06189 26.0 299.092712 745.0 311.091797 61.0 329.103699 246.0 338.197906 206.0 339.199005 27.0 375.015991 47.0 417.212402 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345546 PEPMASS=735.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 584.2336 Da; putative annotation: N/A; putative formula: C36H41OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S67_neg_2:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345546 SCANS=24007 59.0131 917.0 64.833099 159.0 71.013 486.0 74.086304 149.0 74.649399 179.0 83.012703 473.0 85.028397 952.0 87.059799 185.0 89.023903 160.0 101.023804 222.0 109.028503 182.0 115.039597 247.0 133.050201 213.0 173.433807 170.0 220.664505 319.0 220.687195 398.0 261.097504 330.0 303.161102 215.0 330.189606 179.0 362.575714 182.0 511.203613 999.0 675.243774 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345547 PEPMASS=411.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 146.0421 Da; putative annotation: N/A; putative formula: C6H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345547 SCANS=24008 50.359299 21.0 58.005501 25.0 59.013302 168.0 68.104797 24.0 71.013496 195.0 72.992699 66.0 74.708801 25.0 85.029198 264.0 87.008499 40.0 89.024101 267.0 89.504501 28.0 90.777298 21.0 95.309998 25.0 101.024399 167.0 103.0401 382.0 113.024498 122.0 117.0345 151.0 119.035004 96.0 119.050201 413.0 120.936699 24.0 121.029503 52.0 129.973999 26.0 133.065796 97.0 140.862701 24.0 145.029495 787.0 148.052902 50.0 161.024796 39.0 161.046799 48.0 161.060898 201.0 162.032501 37.0 163.040298 325.0 177.056107 66.0 179.056 124.0 180.042999 51.0 193.064301 27.0 205.049805 62.0 235.060394 33.0 246.107803 27.0 259.058594 25.0 265.06601 60.0 265.092896 999.0 357.119812 60.0 411.130096 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345548 PEPMASS=483.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 306.1106 Da; putative annotation: N/A; putative formula: C16H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345548 SCANS=24009 51.3689 185.0 57.0336 324.0 59.012798 796.0 60.673199 175.0 71.012703 292.0 72.992203 809.0 73.028503 573.0 74.341904 201.0 75.007797 263.0 81.033997 270.0 83.049004 201.0 85.028297 314.0 87.007797 612.0 97.028603 337.0 99.044296 325.0 109.028702 189.0 111.044502 292.0 112.984802 286.0 113.023804 248.0 113.059097 201.0 125.060204 248.0 127.039597 181.0 137.059692 221.0 139.038406 248.0 147.080994 233.0 151.075394 238.0 153.054993 244.0 160.840607 284.0 165.054092 269.0 175.075897 223.0 177.054901 268.0 185.096405 262.0 189.054306 204.0 191.070496 265.0 201.054001 207.0 203.070007 188.0 219.907593 448.0 219.933899 999.0 227.107803 223.0 231.103607 197.0 245.119003 292.0 247.059906 205.0 249.076202 191.0 323.112793 224.0 425.090088 210.0 456.055786 200.0 483.173187 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345549 PEPMASS=161.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 27.9578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:4437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345549 SCANS=24010 59.012699 108.0 68.293999 13.0 71.012703 235.0 72.995399 36.0 73.026901 19.0 73.028503 288.0 74.989601 19.0 75.007698 17.0 79.217499 12.0 85.028503 70.0 87.007797 15.0 88.990097 58.0 89.023201 19.0 91.737999 14.0 99.0439 16.0 101.023201 28.0 102.987396 34.0 103.988098 14.0 104.985199 591.0 104.9916 26.0 105.052803 15.0 105.572701 13.0 113.023201 15.0 115.002602 196.0 115.038696 24.0 129.403107 13.0 130.313004 12.0 130.982697 31.0 131.033707 33.0 131.983093 17.0 132.039597 46.0 132.0439 35.0 132.980392 999.0 132.985794 87.0 133.047897 263.0 134.034805 21.0 137.882904 13.0 143.114502 16.0 145.031296 82.0 149.042801 52.0 159.027603 71.0 160.840698 29.0 160.8918 16.0 160.975098 38.0 161.0233 16.0 161.035004 21.0 161.037201 23.0 161.043106 518.0 161.0811 28.0 161.096497 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345550 PEPMASS=271.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 92.0108 Da; putative annotation: N/A; putative formula: C2H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345550 SCANS=24011 56.013901 52.0 59.013599 72.0 68.412903 56.0 71.013199 93.0 72.992302 174.0 73.028999 76.0 74.3591 50.0 74.990196 226.0 85.0289 117.0 87.007896 533.0 96.969002 63.0 99.008102 134.0 123.695099 66.0 151.007004 75.0 161.044296 365.0 165.020706 61.0 173.527496 101.0 173.545105 999.0 179.055099 471.0 271.048615 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345551 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 192.0787 Da; putative annotation: N/A; putative formula: C11H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345551 SCANS=24012 57.033501 553.0 59.012901 471.0 59.602901 206.0 71.012703 383.0 72.992203 938.0 73.028397 999.0 75.007797 449.0 81.033096 255.0 83.0131 218.0 83.048798 213.0 85.028702 476.0 87.007797 557.0 87.043999 332.0 87.542397 196.0 97.028397 426.0 97.064903 193.0 99.007797 226.0 99.044701 253.0 101.023499 415.0 109.028801 265.0 109.064903 250.0 111.008003 358.0 111.044296 453.0 113.023598 267.0 113.059898 262.0 115.039299 233.0 121.064903 205.0 123.044098 418.0 125.059998 339.0 135.080795 229.0 137.059998 365.0 139.039703 228.0 139.075699 313.0 141.055206 298.0 149.059799 216.0 149.096603 223.0 151.038498 251.0 151.075394 230.0 153.054993 289.0 163.721893 193.0 165.054306 326.0 167.070206 250.0 177.090607 197.0 179.070694 263.0 181.0867 244.0 191.071396 267.0 191.1082 246.0 201.882599 193.0 341.126099 341.0 373.154907 906.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345552 PEPMASS=541.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 197.9551 Da; putative annotation: N/A; putative formula: C6H2N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345552 SCANS=24013 52.6689 16.0 59.012501 101.0 61.987 172.0 71.012398 73.0 75.007401 63.0 78.366798 15.0 85.028099 19.0 85.172096 16.0 87.0075 68.0 89.023102 108.0 92.177597 33.0 101.022903 53.0 104.516899 16.0 104.818199 17.0 112.984299 999.0 113.022697 22.0 113.988098 25.0 119.033798 38.0 120.354698 16.0 120.926804 27.0 128.958496 35.0 129.017899 44.0 129.975006 42.0 130.981094 23.0 158.978607 25.0 174.9561 31.0 181.072205 26.0 195.050903 163.0 196.053299 43.0 196.946701 26.0 288.936707 27.0 343.124115 277.0 344.128387 36.0 365.096405 33.0 400.066315 19.0 411.108612 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345553 PEPMASS=296.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoetharine (delta mass: 58.0151 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083533:OMICS_MHAE001_icMERS_24HRS_2_Lipid_047_NEG_14May17_Polaroid_HSST-T3-A923:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345553 SCANS=24014 151.111496 577.0 176.092606 695.0 209.100494 778.0 233.191299 363.0 238.145493 999.0 251.294098 343.0 254.103302 371.0 269.291992 731.0 278.172607 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345554 PEPMASS=359.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 163.0524 Da; putative annotation: N/A; putative formula: C3H9N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345554 SCANS=24015 61.189999 10.0 61.9884 27.0 65.297501 10.0 70.180298 10.0 105.7817 10.0 134.061401 277.0 134.066803 20.0 134.263199 10.0 135.064697 194.0 136.068405 60.0 142.713593 11.0 149.910995 11.0 172.291397 10.0 178.0513 999.0 178.927994 14.0 179.054703 926.0 180.056503 692.0 191.397903 11.0 200.948807 11.0 207.626694 10.0 208.320602 10.0 221.836395 21.0 224.834503 14.0 285.395111 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345555 PEPMASS=885.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 544.305 Da; putative annotation: N/A; putative formula: C32H40N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8254:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345555 SCANS=24016 71.015701 46.0 83.013397 102.0 89.024597 64.0 96.959 28.0 101.024803 283.0 113.024498 275.0 119.035797 107.0 119.3741 26.0 125.024902 158.0 143.035507 163.0 145.051895 52.0 147.079407 24.0 149.045898 53.0 159.029404 87.0 161.046005 791.0 162.049103 56.0 163.040802 29.0 179.0569 77.0 180.057297 30.0 193.065506 27.0 200.942703 31.0 219.137207 24.0 221.072495 161.0 222.066895 44.0 233.059601 38.0 245.066605 54.0 254.750595 27.0 263.074005 215.0 323.098114 246.0 351.191986 46.0 385.699493 24.0 397.115387 27.0 442.015991 28.0 490.047607 24.0 496.277191 28.0 513.2854 89.0 514.290283 55.0 515.299927 145.0 612.305298 34.0 675.34259 258.0 676.347595 254.0 677.355408 359.0 811.327881 29.0 837.389404 889.0 838.397705 857.0 839.40448 999.0 839.518372 37.0 840.410522 200.0 883.418213 35.0 885.41803 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345556 PEPMASS=489.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 160.037 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:10033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345556 SCANS=24017 54.8936 58.0 59.013 330.0 64.129601 60.0 68.949997 62.0 71.013199 183.0 71.7808 62.0 73.028999 65.0 83.049698 177.0 89.024002 176.0 96.881897 59.0 101.024002 95.0 108.855103 59.0 109.741402 63.0 113.024399 72.0 115.624802 69.0 119.049797 67.0 123.500801 69.0 128.9189 63.0 129.518906 73.0 140.026398 68.0 149.024506 91.0 150.031799 477.0 150.673706 68.0 162.865997 63.0 165.055801 206.0 169.014297 196.0 172.774597 60.0 173.756805 82.0 174.4888 68.0 175.473602 73.0 177.019196 82.0 179.990204 58.0 189.091995 262.0 200.313705 64.0 201.055603 152.0 207.1026 164.0 218.059204 118.0 232.370804 81.0 248.725906 66.0 266.247009 69.0 295.134094 196.0 298.524597 84.0 302.7117 83.0 324.100311 713.0 325.104797 186.0 329.139404 347.0 339.123688 999.0 340.127289 278.0 359.312592 69.0 489.175507 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345557 PEPMASS=325.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 164.0321 Da; putative annotation: N/A; putative formula: C5H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345557 SCANS=24018 71.012299 125.0 73.027901 68.0 83.012199 40.0 85.028297 224.0 87.007301 96.0 89.023003 190.0 97.028198 87.0 101.023003 81.0 131.033707 175.0 159.720993 40.0 161.044403 697.0 163.023407 91.0 173.223297 38.0 179.055298 999.0 252.469604 34.0 307.067902 108.0 316.356598 34.0 325.077911 917.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345558 PEPMASS=441.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 278.1117 Da; putative annotation: N/A; putative formula: C13H19N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345558 SCANS=24019 59.013599 16.0 59.0224 25.0 74.996498 11.0 80.964996 18.0 89.0242 12.0 99.925903 37.0 100.9338 380.0 100.937599 11.0 101.933899 42.0 105.019096 44.0 114.055801 14.0 115.920898 999.0 116.920998 120.0 116.928299 227.0 117.929001 15.0 130.019394 21.0 131.016403 61.0 132.923401 12.0 142.943604 24.0 144.066605 20.0 146.050797 65.0 147.046997 14.0 166.054504 35.0 170.939194 16.0 172.954193 12.0 173.026306 13.0 184.954102 30.0 190.117599 17.0 196.954895 35.0 196.984695 27.0 198.056107 28.0 202.039597 19.0 203.036102 115.0 208.089996 17.0 212.522995 27.0 212.534607 14.0 226.964493 87.0 228.032898 11.0 241.038696 22.0 244.975098 152.0 245.976303 21.0 262.059906 54.0 262.07489 51.0 262.144897 12.0 262.985413 88.0 263.058685 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345559 PEPMASS=1299.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1120.7164 Da; putative annotation: N/A; putative formula: C61H92N12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SFG-WM_n:scan:4617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345559 SCANS=24020 85.028297 250.0 89.023499 397.0 100.0392 210.0 101.023003 554.0 113.023697 999.0 119.034203 370.0 143.034393 241.0 161.044403 502.0 179.054993 302.0 271.189514 216.0 305.052307 812.0 403.660797 190.0 564.52832 251.0 714.746704 287.0 747.847717 220.0 932.534302 268.0 969.927612 254.0 1075.32251 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345560 PEPMASS=658.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dobutamine (delta mass: 358.2353 Da; putative annotation: N/A; putative formula: C19H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_12:scan:22567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345560 SCANS=24021 357.224213 728.0 366.216797 636.0 480.293488 195.0 480.293488 319.0 480.296997 356.0 480.296997 416.0 480.296997 626.0 480.296997 999.0 480.300415 508.0 480.300415 663.0 481.094696 54.0 481.293304 810.0 481.300293 713.0 482.576904 130.0 499.304688 464.0 522.346008 340.0 523.344971 237.0 523.348572 200.0 612.388916 459.0 615.648621 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345561 PEPMASS=489.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345561 SCANS=24022 57.033401 237.0 59.012798 418.0 71.012802 268.0 72.992203 625.0 73.028397 351.0 75.007797 177.0 79.956398 450.0 80.964203 749.0 83.049103 156.0 85.028397 313.0 87.007797 633.0 87.044197 221.0 95.049202 166.0 96.959198 349.0 97.028397 266.0 97.064903 157.0 99.007698 279.0 99.044403 217.0 101.023598 174.0 109.065002 210.0 111.007797 261.0 111.044197 286.0 113.023399 402.0 115.002899 150.0 117.0186 146.0 121.065002 282.0 123.044296 252.0 125.023697 243.0 125.059601 331.0 127.038902 234.0 133.064606 145.0 135.044006 145.0 135.080902 248.0 137.059906 212.0 139.039093 165.0 149.059692 238.0 151.039398 152.0 151.075302 149.0 153.054794 145.0 157.0504 160.0 161.095505 150.0 163.0755 164.0 179.069199 156.0 191.069901 151.0 219.502197 203.0 219.528198 411.0 357.139893 198.0 445.123688 209.0 471.091614 189.0 489.103607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345562 PEPMASS=218.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 109.961 Da; putative annotation: N/A; putative formula: H2N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3B:scan:7998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345562 SCANS=24023 65.374298 359.0 69.533096 333.0 74.383598 310.0 78.047501 359.0 83.631203 293.0 96.940598 313.0 104.634102 329.0 106.609001 317.0 108.045799 394.0 134.432404 328.0 145.286804 430.0 149.803802 364.0 149.998199 315.0 173.463806 602.0 174.991898 664.0 175.995407 999.0 218.005997 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345563 PEPMASS=741.675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 573.6081 Da; putative annotation: N/A; putative formula: C37H75N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P65:scan:22240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345563 SCANS=24024 150.054504 999.0 232.903107 116.0 695.617004 116.0 695.629517 418.0 695.637878 848.0 696.489014 453.0 696.509888 488.0 696.656677 488.0 741.524719 279.0 741.69342 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345564 PEPMASS=437.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 276.1937 Da; putative annotation: N/A; putative formula: C14H28O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:9564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345564 SCANS=24025 57.269901 430.0 57.616798 399.0 58.2887 322.0 59.013199 523.0 63.4608 320.0 71.013298 565.0 72.678802 339.0 73.028999 597.0 74.433098 352.0 85.029198 445.0 89.0243 428.0 96.797302 462.0 97.473503 435.0 98.245903 464.0 101.024399 896.0 108.538803 438.0 112.8022 407.0 113.024696 446.0 113.692703 428.0 129.574493 435.0 137.597504 405.0 154.2686 433.0 157.459106 428.0 161.045502 657.0 192.350693 442.0 201.668503 452.0 225.196396 390.0 391.234009 999.0 392.237396 636.0 396.826996 461.0 414.977386 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345565 PEPMASS=531.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 311.0773 Da; putative annotation: N/A; putative formula: C10H18NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345565 SCANS=24026 71.013901 81.0 72.9935 30.0 83.014397 65.0 89.019402 17.0 89.025101 522.0 100.041397 287.0 101.025398 641.0 109.031197 11.0 112.041702 15.0 119.035797 999.0 126.056999 10.0 140.035904 59.0 142.050903 88.0 154.050507 104.0 160.060806 32.0 166.049698 36.0 184.059998 61.0 202.071396 40.0 220.081894 293.0 345.130798 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345566 PEPMASS=231.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.1244 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_Val_1_TP6_3:scan:4423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345566 SCANS=24027 60.888802 28.0 75.7966 29.0 78.151299 25.0 93.5793 27.0 99.925697 999.0 100.933197 32.0 104.0355 136.0 115.920502 729.0 116.920197 39.0 116.928299 327.0 129.9366 39.0 130.662506 26.0 143.951706 203.0 144.923294 231.0 146.858704 26.0 175.9422 207.0 179.397003 29.0 186.934097 85.0 187.941498 630.0 218.923904 97.0 222.440903 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345567 PEPMASS=405.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 226.1679 Da; putative annotation: Leu-Ile; putative formula: C12H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345567 SCANS=24028 130.085602 138.0 199.181 74.0 228.161499 47.0 231.114807 15.0 241.1539 16.0 243.170502 999.0 244.171799 54.0 253.153198 47.0 285.183685 58.0 297.190002 71.0 315.19519 724.0 316.187897 33.0 316.199005 73.0 327.180695 36.0 345.210602 82.0 405.219299 40.0 405.259613 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345568 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ57_neg_1:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345568 SCANS=24029 50.3941 183.0 59.012798 552.0 63.352901 166.0 69.0336 340.0 71.012901 334.0 72.992104 284.0 73.028397 360.0 75.007797 199.0 80.964203 283.0 83.049202 297.0 85.028603 360.0 87.007301 391.0 87.044296 224.0 95.0494 256.0 97.028503 234.0 98.060204 219.0 98.374702 157.0 99.007599 174.0 99.043701 252.0 101.023399 257.0 111.043999 317.0 113.022697 276.0 121.065804 209.0 123.044098 245.0 123.080902 247.0 125.023697 291.0 125.059799 239.0 149.060501 202.0 149.095795 199.0 151.075302 304.0 153.054794 198.0 155.034195 171.0 169.086807 173.0 193.087097 283.0 211.096695 221.0 225.118103 222.0 241.715103 168.0 255.087296 432.0 267.406708 189.0 273.094788 184.0 273.128113 384.0 299.076385 298.0 317.053009 628.0 317.086487 708.0 317.120697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345569 PEPMASS=233.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 40.0305 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345569 SCANS=24030 53.799599 111.0 57.033298 484.0 59.012501 999.0 61.8843 96.0 64.5429 95.0 69.033203 220.0 71.049004 128.0 73.028099 360.0 73.463997 110.0 75.007401 265.0 80.963699 153.0 83.049202 113.0 86.023399 245.0 87.007599 131.0 87.043602 113.0 95.048897 368.0 95.163399 111.0 97.028198 330.0 97.064697 262.0 101.023003 340.0 101.059601 134.0 108.539101 98.0 111.043701 225.0 111.079597 133.0 113.022499 112.0 113.059097 256.0 115.074799 102.0 118.027496 158.0 135.080002 128.0 147.043198 113.0 173.044006 378.0 173.0811 145.0 183.715302 115.0 189.066498 607.0 214.912796 107.0 215.0914 242.0 233.007004 132.0 233.044907 323.0 233.065598 358.0 233.102493 987.0 233.138 492.0 233.154404 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345570 PEPMASS=675.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 526.1541 Da; putative annotation: N/A; putative formula: C34H18N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345570 SCANS=24031 50.634602 356.0 51.861401 360.0 53.158401 356.0 59.012798 514.0 71.012604 482.0 74.879402 415.0 85.096397 375.0 87.371201 397.0 101.023804 667.0 113.0233 545.0 128.034607 999.0 131.034897 643.0 154.310699 440.0 273.352509 406.0 284.359314 383.0 284.816406 446.0 284.858795 427.0 307.102295 423.0 489.421295 574.0 605.947083 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345571 PEPMASS=269.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 88.0789 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345571 SCANS=24032 59.012798 623.0 69.370796 70.0 71.013 122.0 71.099297 66.0 73.028503 165.0 74.023697 245.0 85.028397 84.0 87.007698 309.0 88.039299 204.0 89.023399 999.0 91.227699 68.0 101.023201 76.0 104.4291 65.0 110.023697 76.0 114.635399 66.0 115.0672 63.0 116.070801 122.0 127.986504 60.0 129.0186 147.0 130.085999 196.0 131.033997 134.0 135.0914 193.0 139.037903 82.0 153.065704 90.0 155.082001 438.0 163.060394 257.0 163.075394 121.0 165.102798 150.0 179.082108 616.0 181.097107 108.0 181.673706 74.0 198.969498 83.0 209.092697 87.0 221.094604 112.0 223.082596 98.0 224.947998 161.0 225.124405 165.0 225.162201 85.0 269.067413 274.0 269.113892 664.0 269.150513 200.0 269.210785 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345572 PEPMASS=247.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 54.0046 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345572 SCANS=24033 59.013199 227.0 59.013401 334.0 59.013599 306.0 59.013802 188.0 71.013 270.0 71.013199 526.0 71.013496 788.0 71.013802 745.0 71.014099 463.0 71.014397 204.0 72.992302 119.0 72.992599 209.0 72.992897 280.0 72.993202 228.0 72.9935 134.0 85.040398 149.0 85.040802 166.0 88.039597 165.0 88.040001 306.0 88.040298 430.0 88.040703 365.0 88.0411 217.0 89.023598 131.0 89.024002 252.0 89.024399 373.0 89.024803 340.0 89.0252 207.0 97.040199 173.0 97.040604 249.0 97.0411 221.0 97.041603 133.0 101.022903 143.0 101.023399 428.0 101.023903 748.0 101.0243 999.0 101.024803 803.0 101.025299 472.0 101.025803 161.0 119.033798 271.0 119.034401 463.0 119.035004 589.0 119.035599 448.0 119.036201 256.0 130.085907 205.0 130.086594 348.0 130.087296 436.0 130.087997 330.0 130.088699 189.0 131.089996 140.0 131.090698 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345573 PEPMASS=271.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 92.0439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345573 SCANS=24034 59.0131 137.0 59.013302 274.0 59.0135 269.0 59.013802 134.0 61.9879 94.0 61.988098 95.0 67.499199 70.0 71.013199 124.0 71.013496 169.0 71.013802 166.0 71.014 115.0 72.992897 73.0 72.993202 71.0 79.957001 83.0 79.957397 90.0 80.022499 74.0 80.9646 84.0 80.964897 131.0 80.965202 140.0 80.965599 103.0 89.023499 75.0 89.023903 161.0 89.0243 267.0 89.024696 269.0 89.025101 130.0 91.038902 172.0 91.039299 484.0 91.039703 818.0 91.040199 999.0 91.040604 728.0 91.041 397.0 91.041397 111.0 92.410202 77.0 92.410599 71.0 96.959396 116.0 96.9599 164.0 96.960403 164.0 96.9608 116.0 109.9552 71.0 113.066597 74.0 156.247894 75.0 156.248901 87.0 156.249802 76.0 166.022903 72.0 209.797897 76.0 237.007996 87.0 237.009796 82.0 256.902893 84.0 256.904785 77.0 269.685303 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345574 PEPMASS=517.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304874 Harmine (delta mass: 306.1036 Da; putative annotation: N/A; putative formula: C17H15N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:Swab_blank_NEG:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345574 SCANS=24035 141.595306 15.0 156.337997 15.0 163.040604 94.0 164.525803 15.0 178.062897 101.0 181.052399 52.0 181.513901 16.0 193.087799 105.0 193.623901 19.0 196.074097 133.0 202.781998 18.0 211.070206 51.0 211.080704 48.0 211.096207 999.0 264.321411 16.0 273.833008 16.0 305.093811 29.0 348.936188 16.0 351.877106 18.0 373.147705 64.0 415.1651 39.0 455.194 27.0 459.187408 66.0 473.203491 47.0 497.940399 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345575 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345575 SCANS=24036 57.033501 361.0 59.012402 726.0 69.033501 185.0 70.797401 169.0 71.012199 320.0 72.991501 580.0 73.028397 538.0 83.049301 363.0 85.027802 229.0 87.007301 999.0 89.022903 243.0 97.028 243.0 99.0438 378.0 113.020897 243.0 125.059799 224.0 127.038399 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345576 PEPMASS=801.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 432.0241 Da; putative annotation: N/A; putative formula: C15H20N4OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345576 SCANS=24037 59.014099 32.0 71.014198 29.0 71.993896 16.0 72.993401 84.0 73.0298 123.0 79.501099 23.0 85.0298 86.0 87.009102 390.0 95.347801 17.0 96.9524 37.0 96.960503 999.0 101.025002 32.0 103.040802 39.0 110.976196 80.0 113.025101 171.0 115.004501 113.0 129.020004 24.0 131.035706 224.0 134.866592 17.0 157.014999 167.0 175.005798 27.0 175.009399 15.0 175.025497 771.0 193.036194 182.0 198.063004 17.0 291.0354 32.0 345.877686 16.0 351.058014 411.0 369.06601 25.0 433.197693 19.0 527.091309 365.0 643.101379 24.0 703.122986 349.0 801.181885 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345577 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345577 SCANS=24038 57.0336 134.0 59.012901 221.0 69.0336 200.0 71.012901 148.0 72.992203 360.0 73.028503 179.0 75.007698 283.0 78.917702 73.0 80.915802 171.0 80.963898 78.0 81.033401 77.0 83.0131 87.0 83.049004 72.0 85.028503 309.0 87.007797 999.0 87.044197 440.0 95.012901 84.0 95.049103 147.0 97.028702 127.0 99.008003 111.0 99.044197 130.0 101.023499 159.0 111.044197 80.0 113.023499 290.0 113.059799 261.0 115.039299 112.0 117.018303 58.0 125.023201 79.0 127.002403 81.0 129.018494 179.0 129.054596 101.0 131.034195 650.0 131.060196 279.0 139.002808 103.0 139.0392 425.0 145.013596 62.0 145.050003 95.0 157.013306 62.0 157.050507 175.0 157.076294 136.0 159.029495 97.0 175.049896 232.0 175.088104 164.0 175.124603 90.0 176.070999 59.0 201.0401 174.0 218.777893 90.0 219.051407 803.0 219.084793 217.0 219.113007 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345578 PEPMASS=421.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 242.1516 Da; putative annotation: N/A; putative formula: C13H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345578 SCANS=24039 55.997799 48.0 59.012798 185.0 70.117401 55.0 70.119904 56.0 70.127296 46.0 71.012703 151.0 85.028397 98.0 86.568703 69.0 89.023399 198.0 91.378197 51.0 96.958801 55.0 100.136902 57.0 100.883003 48.0 101.0233 93.0 101.0597 198.0 101.871101 50.0 105.247498 52.0 111.820396 49.0 113.023003 92.0 119.033897 73.0 148.454697 48.0 161.023499 127.0 163.180801 50.0 175.058197 59.0 191.018204 65.0 193.951401 54.0 217.0168 129.0 224.122803 54.0 232.983398 53.0 233.810699 62.0 241.144196 999.0 259.060699 53.0 285.062012 73.0 303.499603 119.0 331.042206 113.0 346.739594 57.0 421.207001 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345579 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 74.0728 Da; putative annotation: N/A; putative formula: H6N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345579 SCANS=24040 58.438301 17.0 58.440498 22.0 58.443699 16.0 58.446201 19.0 58.448898 35.0 58.454102 18.0 58.462002 17.0 59.126099 12.0 62.8535 12.0 62.955299 13.0 75.008797 103.0 78.802299 16.0 85.029404 234.0 89.252403 12.0 89.821404 14.0 95.013901 90.0 97.029503 14.0 100.181602 13.0 102.662003 12.0 107.674698 12.0 111.6007 12.0 113.0243 269.0 114.9589 12.0 128.0354 13.0 128.368805 13.0 129.019196 205.0 131.439301 12.0 131.447403 14.0 131.470596 13.0 131.477203 19.0 131.482803 16.0 131.491806 30.0 131.502106 39.0 131.505798 41.0 131.515198 22.0 131.528503 13.0 131.555298 14.0 131.574203 12.0 151.663406 12.0 157.014008 256.0 170.898102 12.0 175.024704 44.0 175.053406 17.0 175.0625 14.0 187.097305 219.0 189.076401 87.0 192.561798 12.0 198.657196 22.0 231.086899 999.0 247.832001 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345580 PEPMASS=442.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 101.0485 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345580 SCANS=24041 53.2505 204.0 59.012501 317.0 64.418404 216.0 71.012497 238.0 75.667801 216.0 87.007599 244.0 89.023201 459.0 93.256599 215.0 100.039101 524.0 101.023102 687.0 101.653503 197.0 106.247902 219.0 106.904404 233.0 112.039398 365.0 132.672501 198.0 135.180893 231.0 181.306198 221.0 218.487595 207.0 221.024597 208.0 221.065308 999.0 221.078506 944.0 221.896896 245.0 246.171707 198.0 253.567505 248.0 293.4534 260.0 392.935211 251.0 396.151794 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345581 PEPMASS=667.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 462.2469 Da; putative annotation: N/A; putative formula: C22H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24d:scan:7359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345581 SCANS=24042 57.032902 14.0 59.012199 23.0 65.500603 11.0 71.012199 40.0 72.991402 79.0 73.028 12.0 85.027702 58.0 85.9991 17.0 87.007301 33.0 87.128197 11.0 96.958504 52.0 101.022697 24.0 101.615898 11.0 121.064301 21.0 129.017395 14.0 131.0495 15.0 132.056503 32.0 133.054901 26.0 133.064407 339.0 147.043396 14.0 148.051697 31.0 159.028793 26.0 161.059692 20.0 163.075104 25.0 164.046799 81.0 174.030899 19.0 175.039505 41.0 177.054398 13.0 179.070099 14.0 189.054901 53.0 190.026306 130.0 191.018295 28.0 193.050293 20.0 203.034195 81.0 205.049698 999.0 207.065308 172.0 221.045502 17.0 223.060898 64.0 279.087097 47.0 283.862701 11.0 298.585205 12.0 349.095215 20.0 593.302612 25.0 605.300171 146.0 621.292297 213.0 623.3078 113.0 649.28833 97.0 667.299377 176.0 667.3974 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345582 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200206_DOM_IB_SZ_2_neg:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345582 SCANS=24043 51.352299 562.0 52.278801 349.0 58.9897 368.0 61.842602 350.0 66.934502 361.0 70.253197 379.0 81.981697 342.0 89.025497 327.0 96.652496 330.0 100.332298 369.0 113.023399 395.0 115.422798 357.0 116.961899 355.0 122.235603 359.0 127.373199 329.0 136.437607 391.0 161.044098 999.0 184.839096 531.0 198.513901 349.0 254.346603 351.0 341.107391 819.0 356.133606 365.0 405.687286 377.0 491.816895 372.0 503.159912 843.0 506.510406 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345583 PEPMASS=327.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 68.0638 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345583 SCANS=24044 44.013 26.0 50.428501 26.0 57.033798 26.0 57.401699 26.0 59.011002 91.0 61.986198 61.0 72.042297 26.0 73.0298 26.0 74.0215 26.0 78.954498 437.0 79.952904 26.0 80.356796 26.0 81.952003 26.0 82.473198 26.0 85.027397 26.0 92.994102 26.0 96.965797 999.0 99.040199 26.0 101.005096 30.0 105.021599 26.0 113.0205 26.0 115.034401 30.0 116.920197 30.0 120.963402 26.0 123.037201 26.0 131.027405 30.0 137.017502 30.0 138.982101 168.0 139.893204 26.0 140.942398 26.0 146.0448 30.0 147.050293 26.0 150.977097 26.0 152.998993 30.0 157.083206 30.0 161.048203 26.0 164.524902 30.0 165.029999 555.0 179.0457 30.0 183.138199 30.0 185.159805 30.0 207.041595 152.0 241.009598 244.0 242.979401 91.0 259.019501 30.0 265.14859 30.0 267.230591 61.0 309.070709 122.0 327.092804 61.0 327.316498 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345584 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345584 SCANS=24045 56.253799 16.0 57.033199 109.0 57.525501 18.0 60.117298 16.0 64.081902 17.0 79.956001 172.0 80.963699 44.0 83.048798 22.0 96.958397 27.0 98.3713 19.0 101.602997 21.0 109.028 61.0 114.054703 17.0 119.048599 26.0 121.028297 229.0 135.044403 54.0 149.059799 281.0 149.071198 30.0 163.075699 173.0 165.040695 45.0 165.054794 897.0 166.058502 31.0 166.480499 20.0 178.508698 23.0 179.070694 713.0 180.073807 25.0 189.091904 23.0 201.985107 19.0 229.017395 658.0 243.033295 662.0 244.037796 25.0 245.012497 196.0 259.029114 93.0 271.065399 79.0 296.082214 115.0 311.128113 39.0 329.104004 38.0 329.139587 557.0 330.144196 39.0 342.086487 21.0 363.077911 25.0 409.097107 999.0 409.138214 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345585 PEPMASS=307.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 128.0239 Da; putative annotation: N/A; putative formula: C5N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080533:NIST_STD_1_a_neg:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345585 SCANS=24046 85.009903 91.0 87.008797 147.0 101.004898 35.0 101.0243 25.0 113.0242 79.0 115.020699 56.0 119.0345 58.0 125.023598 21.0 127.020302 51.0 143.016602 20.0 145.031494 211.0 157.031799 83.0 169.030502 23.0 185.026794 13.0 187.041306 353.0 189.002502 133.0 205.053497 34.0 217.052505 182.0 231.067703 27.0 246.9617 111.0 247.064606 104.0 248.957794 126.0 275.057404 50.0 277.075592 12.0 307.082886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345586 PEPMASS=1095.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 946.4977 Da; putative annotation: N/A; putative formula: C69H62N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345586 SCANS=24047 52.621899 25.0 52.658401 25.0 53.251999 50.0 54.440601 26.0 57.033699 36.0 59.012901 386.0 69.033897 40.0 71.013 164.0 71.718399 27.0 72.992302 31.0 73.028702 232.0 85.0289 144.0 85.798203 28.0 86.000397 122.0 87.008102 195.0 87.0448 78.0 89.023903 107.0 101.0242 95.0 103.040001 96.0 109.029404 36.0 113.024101 48.0 115.040001 226.0 119.035004 36.0 127.040199 104.0 131.034698 213.0 137.055603 30.0 143.034698 327.0 145.050797 118.0 163.061401 133.0 169.123093 129.0 205.071396 243.0 216.071396 28.0 247.082199 47.0 307.351105 29.0 479.24881 999.0 615.284302 44.0 1023.351318 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345587 PEPMASS=231.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 49.9768 Da; putative annotation: N/A; putative formula: C3H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097005_n:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345587 SCANS=24048 59.012402 368.0 61.986698 224.0 71.012398 175.0 72.991501 115.0 73.027802 85.0 75.007301 299.0 83.012199 75.0 83.048401 108.0 85.027901 185.0 87.007202 164.0 87.0438 92.0 89.022903 357.0 92.958603 69.0 96.958397 167.0 97.027901 72.0 99.007301 110.0 99.043503 156.0 101.022697 149.0 102.987297 78.0 105.017998 79.0 110.974297 139.0 111.043297 108.0 113.023003 145.0 115.038399 124.0 119.033501 999.0 125.023201 109.0 125.059303 114.0 127.002403 79.0 129.002396 82.0 129.018097 74.0 131.0336 68.0 133.049194 887.0 136.938293 180.0 139.038803 91.0 151.0392 84.0 158.995895 142.0 163.059998 608.0 169.049698 85.0 171.013901 154.0 171.027496 126.0 172.9758 199.0 173.044495 148.0 184.975906 252.0 185.029907 105.0 213.039398 70.0 218.943497 89.0 230.942505 119.0 230.981293 321.0 231.051804 562.0 231.0867 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345588 PEPMASS=305.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 114.0313 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345588 SCANS=24049 54.186199 88.0 59.012199 307.0 71.012199 336.0 72.9916 148.0 73.028397 139.0 75.006897 156.0 79.766998 107.0 81.142899 107.0 82.449303 109.0 83.011902 139.0 85.028 238.0 87.007103 147.0 96.958603 381.0 97.027901 227.0 99.043503 247.0 101.022903 282.0 111.043999 111.0 113.023003 261.0 114.156998 102.0 117.017799 352.0 119.033699 132.0 125.022697 157.0 131.033203 187.0 139.000107 484.0 143.033905 366.0 146.959503 227.0 161.0439 146.0 174.955093 307.0 179.054703 157.0 185.0448 129.0 305.088287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345589 PEPMASS=203.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 54.0096 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-1_IR002__388:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345589 SCANS=24050 55.0172 19.0 56.498001 11.0 59.0121 999.0 61.186401 12.0 63.695702 13.0 69.032898 104.0 71.0121 903.0 73.027802 17.0 75.556198 12.0 79.017403 20.0 81.032799 52.0 83.011902 108.0 85.027702 197.0 95.012199 63.0 97.027901 126.0 99.007004 68.0 100.749702 16.0 108.9002 138.0 113.022797 288.0 115.074799 33.0 125.023003 110.0 127.038902 14.0 155.033798 17.0 165.835007 29.0 166.489395 13.0 166.832108 62.0 181.655106 13.0 202.801193 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345590 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 192.1521 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_035:scan:3792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345590 SCANS=24051 57.033501 750.0 59.012798 999.0 69.033699 183.0 71.049004 277.0 72.992302 488.0 73.028397 649.0 78.918198 189.0 83.049599 277.0 85.028297 586.0 87.007401 446.0 87.044701 275.0 97.0653 242.0 99.043999 327.0 99.080299 200.0 109.064903 261.0 111.044601 234.0 111.079002 210.0 113.0214 220.0 121.066101 206.0 123.079597 341.0 127.075104 176.0 134.160995 206.0 137.059601 288.0 137.096497 354.0 139.076004 225.0 149.096695 259.0 175.1129 216.0 191.139999 205.0 201.129196 221.0 247.171997 294.0 261.183685 379.0 279.195709 227.0 367.192108 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345591 PEPMASS=685.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 476.1505 Da; putative annotation: N/A; putative formula: C28H32O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096953_n:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345591 SCANS=24052 54.290501 135.0 59.012299 789.0 64.484497 144.0 71.012299 635.0 80.7696 174.0 85.028198 230.0 85.4282 153.0 89.022903 999.0 92.828903 161.0 99.007202 740.0 101.023003 329.0 113.023201 861.0 119.033997 207.0 125.023102 788.0 131.034607 171.0 138.324997 180.0 145.259003 217.0 191.055496 259.0 208.208099 183.0 223.300095 183.0 306.445587 191.0 558.670288 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345592 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345592 SCANS=24053 71.014099 217.0 73.932198 33.0 75.009003 204.0 79.594002 36.0 85.0299 46.0 87.009598 47.0 89.025299 73.0 99.010002 92.0 101.025398 228.0 112.976196 42.0 113.025902 81.0 117.020401 71.0 130.123398 52.0 135.029999 36.0 135.378403 35.0 146.7211 39.0 159.078201 39.0 191.768799 45.0 237.060501 489.0 261.253113 45.0 297.083191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345593 PEPMASS=426.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 251.08 Da; putative annotation: N/A; putative formula: C13H17NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:3407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345593 SCANS=24054 62.4505 79.0 65.454903 80.0 71.013603 124.0 74.772598 78.0 75.008499 105.0 85.029503 529.0 87.008904 89.0 95.013702 200.0 99.008598 231.0 100.004097 999.0 111.194298 84.0 113.024498 941.0 114.006798 81.0 114.977699 73.0 121.093597 81.0 134.037094 329.0 139.941895 161.0 143.808105 85.0 149.060699 473.0 173.143097 88.0 173.474197 240.0 175.024506 112.0 175.039505 92.0 181.050797 158.0 189.092697 100.0 200.064301 83.0 232.134399 89.0 250.072601 396.0 250.144501 124.0 272.203308 77.0 321.413788 81.0 426.104706 119.0 426.177399 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345594 PEPMASS=551.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 342.1118 Da; putative annotation: N/A; putative formula: C12H28N2OP2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345594 SCANS=24055 87.0075 45.0 117.017899 12.0 129.018097 35.0 207.050201 44.0 208.053406 13.0 209.066101 999.0 210.069397 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345595 PEPMASS=273.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 96.058 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S26_neg_1:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345595 SCANS=24056 52.1511 192.0 54.192001 194.0 56.3326 192.0 57.033501 241.0 59.012798 338.0 66.1315 195.0 71.012604 254.0 73.028702 327.0 75.007797 209.0 85.028503 416.0 87.008003 329.0 99.044701 269.0 101.023201 291.0 109.028801 285.0 111.044098 315.0 113.059898 259.0 123.044502 220.0 125.059998 535.0 219.946701 239.0 220.813507 607.0 229.100098 240.0 273.091492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345596 PEPMASS=458.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 293.0969 Da; putative annotation: N/A; putative formula: C18H16NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345596 SCANS=24057 128.037094 208.0 129.034805 27.0 135.044693 86.0 147.044998 116.0 163.038101 11.0 164.055099 23.0 165.054398 999.0 299.094604 98.0 329.105591 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345597 PEPMASS=417.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 224.157 Da; putative annotation: N/A; putative formula: C17H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_073:scan:3452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345597 SCANS=24058 57.033401 900.0 59.012798 999.0 60.992199 380.0 71.012703 224.0 71.049599 202.0 72.9916 219.0 73.028 468.0 78.918503 169.0 80.915398 206.0 80.963997 187.0 81.775002 189.0 83.049004 274.0 85.028099 248.0 87.007301 489.0 96.958702 210.0 97.028099 451.0 97.064903 171.0 99.0439 206.0 109.064796 242.0 111.043503 316.0 111.0802 180.0 113.022903 158.0 113.058899 191.0 121.063599 173.0 123.079803 193.0 125.060402 211.0 135.080505 163.0 137.059692 205.0 137.094498 283.0 147.081299 208.0 149.094604 173.0 163.075897 198.0 183.120697 152.0 217.119202 162.0 241.160507 200.0 267.173706 190.0 273.96759 161.0 285.183685 334.0 329.172791 199.0 373.190094 252.0 417.18689 456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345598 PEPMASS=803.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 342.095 Da; putative annotation: 1-O-(3-Hydroxy-4,5-dimethoxybenzoyl)hexopyranose; putative formula: C15H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096968_n:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345598 SCANS=24059 50.300499 50.0 51.433498 67.0 56.3629 52.0 58.265598 56.0 59.0121 121.0 79.342003 65.0 93.161102 61.0 95.048599 88.0 95.060898 76.0 101.023102 64.0 104.445801 63.0 109.028999 62.0 121.028397 81.0 153.054001 190.0 182.020798 107.0 197.044907 999.0 299.165405 802.0 315.15921 99.0 338.730713 79.0 341.086792 594.0 440.852692 68.0 528.054016 65.0 641.26239 151.0 747.261597 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345599 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 130.0269 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345599 SCANS=24060 55.017799 27.0 57.0336 91.0 59.012798 217.0 69.033401 41.0 71.012901 172.0 72.991898 33.0 73.028397 122.0 75.007797 64.0 81.033302 36.0 83.013 92.0 85.028503 376.0 87.007797 999.0 89.023499 104.0 95.012802 16.0 97.028503 70.0 98.024002 14.0 99.007797 52.0 99.043999 37.0 101.023499 238.0 103.002502 32.0 106.690201 12.0 109.028503 73.0 110.998901 15.0 111.007797 587.0 111.0439 32.0 112.440697 12.0 113.0233 115.0 115.019699 44.0 115.039398 18.0 119.034103 34.0 125.023003 31.0 127.039001 41.0 129.018402 312.0 131.034393 13.0 139.039001 19.0 141.017899 14.0 143.034195 15.0 145.0495 16.0 153.018494 119.0 161.044098 16.0 164.983398 32.0 182.993698 26.0 213.037003 16.0 221.066193 75.0 223.081299 20.0 225.598007 27.0 249.060898 77.0 281.013611 26.0 281.088013 990.0 281.142395 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345600 PEPMASS=319.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 129.0494 Da; putative annotation: N/A; putative formula: C3H7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD2-0803-NEG:scan:3133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345600 SCANS=24061 46.998402 275.0 128.033203 454.0 172.038803 263.0 190.055099 830.0 190.076508 277.0 241.069107 935.0 275.102814 999.0 319.100311 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345601 PEPMASS=305.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 126.8618 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345601 SCANS=24062 54.2882 161.0 59.012699 226.0 62.6418 159.0 66.551598 166.0 71.012604 365.0 84.170601 183.0 89.023499 262.0 92.382599 156.0 98.476799 170.0 101.023804 187.0 108.359596 145.0 113.0233 293.0 115.057701 157.0 117.0532 155.0 125.022903 176.0 128.034103 230.0 131.260101 160.0 146.959702 259.0 155.430099 148.0 161.044403 252.0 174.955093 609.0 175.958496 999.0 187.146103 162.0 191.945694 233.0 219.635101 160.0 283.482697 177.0 306.00531 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345602 PEPMASS=323.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 190.0741 Da; putative annotation: N/A; putative formula: C10H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345602 SCANS=24063 58.472698 136.0 59.0126 530.0 68.364403 159.0 71.012802 999.0 72.991898 134.0 87.007896 165.0 89.023499 308.0 94.822998 149.0 101.023003 301.0 114.385101 152.0 115.002296 161.0 140.6064 130.0 174.954895 321.0 193.245605 156.0 194.080597 211.0 207.087097 375.0 221.409302 226.0 279.135712 261.0 323.096802 414.0 323.133514 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345603 PEPMASS=529.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 304.1313 Da; putative annotation: N/A; putative formula: C12H17N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345603 SCANS=24064 51.633598 280.0 57.6833 282.0 59.012901 625.0 71.0131 304.0 72.992104 802.0 73.028503 725.0 75.007698 544.0 79.9562 393.0 80.964203 764.0 85.028397 302.0 87.007599 450.0 89.023201 302.0 95.048798 416.0 97.028099 479.0 99.007896 309.0 99.043503 294.0 109.028603 316.0 111.043999 655.0 113.023697 321.0 113.380997 290.0 113.390297 271.0 123.044197 364.0 125.023598 302.0 129.0186 350.0 139.039001 393.0 139.075104 266.0 153.054596 263.0 160.841599 656.0 162.838303 530.0 220.575104 775.0 220.602295 985.0 244.136307 319.0 303.127686 493.0 319.541595 326.0 529.168579 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345604 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 350.1006 Da; putative annotation: N/A; putative formula: C20H19N2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345604 SCANS=24065 51.4179 222.0 59.013 579.0 71.012901 454.0 72.992203 620.0 73.028603 699.0 73.873497 216.0 74.618698 210.0 82.190002 240.0 83.013 340.0 85.028603 288.0 87.044197 242.0 95.0495 286.0 96.850403 212.0 97.028397 576.0 99.008003 303.0 100.710602 237.0 101.023598 334.0 107.049599 318.0 109.028801 310.0 111.045097 249.0 112.985001 239.0 113.023499 272.0 115.919403 213.0 116.927399 339.0 123.043999 298.0 123.0811 355.0 125.0233 272.0 135.043793 226.0 137.059692 266.0 143.034607 239.0 146.712708 234.0 151.039902 220.0 156.655197 253.0 160.841202 218.0 161.503601 266.0 163.076401 219.0 165.054901 233.0 172.717102 205.0 177.091293 233.0 193.086899 284.0 218.946899 999.0 218.973495 880.0 245.118301 239.0 259.13681 262.0 303.158203 424.0 308.059113 237.0 444.400299 281.0 493.183502 222.0 511.191101 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345605 PEPMASS=523.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 154.0787 Da; putative annotation: N/A; putative formula: C12H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345605 SCANS=24066 57.0336 263.0 59.012699 631.0 71.012901 330.0 72.992104 992.0 73.028702 697.0 75.007698 388.0 79.956299 273.0 80.963997 567.0 83.048897 202.0 85.028297 272.0 87.007599 450.0 95.0494 327.0 97.028297 464.0 99.007599 393.0 99.044296 349.0 101.023102 217.0 109.028397 207.0 111.007698 202.0 111.044403 250.0 113.023399 316.0 116.927299 258.0 119.0485 183.0 121.064796 254.0 123.044098 318.0 125.023102 310.0 125.059601 188.0 137.022903 221.0 137.059601 276.0 139.0392 195.0 149.059692 237.0 171.080307 234.0 173.060806 199.0 173.095505 194.0 175.0746 292.0 179.070297 189.0 189.091507 198.0 191.070404 195.0 201.090897 214.0 203.070999 188.0 215.070099 208.0 218.917694 948.0 218.945007 510.0 243.1017 182.0 255.140503 227.0 283.137512 183.0 303.139191 266.0 359.15329 183.0 403.143188 185.0 491.149689 311.0 523.155212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345606 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345606 SCANS=24067 54.889198 202.0 59.012901 932.0 60.959099 198.0 69.548103 214.0 71.013 370.0 72.992302 332.0 73.028603 490.0 75.007301 227.0 80.963997 447.0 80.990997 221.0 85.028397 694.0 87.007698 342.0 87.044197 328.0 87.924202 229.0 99.044098 711.0 101.0233 438.0 109.029198 266.0 111.044502 470.0 113.023399 314.0 115.038803 277.0 123.0439 508.0 125.023804 305.0 125.060204 299.0 127.039001 380.0 135.0439 365.0 137.060104 541.0 141.054901 498.0 147.176804 230.0 151.039597 280.0 151.075699 503.0 165.054398 292.0 167.071701 322.0 179.071304 327.0 179.107803 314.0 181.087204 229.0 187.316101 224.0 217.098099 307.0 220.491898 999.0 299.113708 705.0 299.149414 523.0 340.661407 228.0 345.062805 293.0 345.105896 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345607 PEPMASS=367.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345607 SCANS=24068 57.034 784.0 59.013302 999.0 69.034103 218.0 71.013298 225.0 71.049797 183.0 72.9925 594.0 73.028999 347.0 80.964699 316.0 83.049698 363.0 85.029099 366.0 87.008202 436.0 95.049797 221.0 96.959602 723.0 97.028999 309.0 97.0653 241.0 99.008301 219.0 99.0448 264.0 109.065399 288.0 111.044502 242.0 113.024002 217.0 121.065102 329.0 123.044601 288.0 123.0812 263.0 125.060501 244.0 135.0811 293.0 137.060104 283.0 137.096695 182.0 147.080994 382.0 149.096695 295.0 161.096893 303.0 163.076096 247.0 163.112305 183.0 165.055496 178.0 173.096802 438.0 173.133606 267.0 175.076004 182.0 175.112198 322.0 177.091095 184.0 189.128799 203.0 191.107605 530.0 191.143906 394.0 199.113297 184.0 217.0867 185.0 217.123505 783.0 217.160294 190.0 235.134201 406.0 261.114807 253.0 279.124512 348.0 323.113312 206.0 367.144196 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345608 PEPMASS=499.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 157.9988 Da; putative annotation: N/A; putative formula: C3H3N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:3909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345608 SCANS=24069 57.490601 133.0 69.672401 135.0 73.0289 214.0 90.648102 134.0 94.478798 114.0 97.0289 134.0 101.023804 406.0 114.079803 132.0 119.034302 160.0 131.0345 316.0 135.360199 160.0 137.768097 130.0 137.965195 141.0 138.521103 129.0 143.034302 300.0 156.990707 675.0 161.045303 933.0 165.589798 139.0 173.457794 999.0 179.055405 277.0 187.552094 142.0 221.066696 611.0 234.847 134.0 242.997299 151.0 272.787292 134.0 301.838013 143.0 319.042297 408.0 339.353699 141.0 344.124603 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345609 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 154.063 Da; putative annotation: N/A; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:7157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345609 SCANS=24070 51.3554 107.0 52.295399 81.0 59.0131 336.0 71.013199 364.0 72.8992 98.0 76.129204 97.0 85.029099 124.0 89.024002 681.0 93.581703 94.0 94.2286 97.0 100.093498 92.0 101.0242 311.0 113.0243 285.0 113.755898 110.0 119.034897 351.0 119.050301 192.0 125.024399 206.0 128.0354 136.0 137.060699 999.0 138.056107 123.0 161.045395 147.0 169.014297 330.0 173.0457 149.0 191.055801 696.0 203.509293 127.0 211.510498 114.0 271.511993 111.0 299.078186 122.0 299.11319 203.0 313.832794 114.0 316.032288 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345610 PEPMASS=466.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 157.5666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:3205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345610 SCANS=24071 62.963501 12.0 67.029701 25.0 78.959297 999.0 96.967796 165.0 110.035301 295.0 111.020401 409.0 120.968597 17.0 145.099701 92.0 146.052002 74.0 158.923904 326.0 174.979599 342.0 176.938599 61.0 192.990097 317.0 211.0009 563.0 211.019897 44.0 226.087799 91.0 272.955902 113.0 290.966705 233.0 304.033112 252.0 305.020599 345.0 322.043915 177.0 323.027313 301.0 362.146698 145.0 384.984314 209.0 410.528595 169.0 418.062988 124.0 436.073395 32.0 437.051697 95.0 448.173889 129.0 466.541199 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345611 PEPMASS=224.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 45.0207 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El2243_4:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345611 SCANS=24072 56.826 93.0 59.012798 135.0 59.753201 93.0 71.012703 130.0 87.007698 91.0 89.023499 414.0 92.994499 160.0 97.693398 94.0 99.924202 245.0 101.023201 128.0 102.386703 95.0 104.192299 93.0 109.292702 96.0 112.984596 154.0 115.919403 134.0 124.006104 179.0 140.994705 171.0 141.621094 93.0 151.597504 113.0 161.044296 125.0 179.054901 848.0 181.027893 152.0 204.988907 999.0 219.228607 98.0 219.248993 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345612 PEPMASS=707.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 514.1546 Da; putative annotation: N/A; putative formula: C30H27O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:3675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345612 SCANS=24073 71.012199 138.0 71.012802 266.0 71.013397 390.0 71.013901 358.0 71.014503 221.0 72.992104 169.0 72.992699 264.0 72.993301 259.0 72.993896 160.0 85.027603 188.0 85.028297 395.0 85.029099 613.0 85.0298 603.0 85.030502 382.0 85.031303 177.0 87.008202 125.0 87.009003 137.0 95.013702 161.0 95.014603 135.0 99.008003 124.0 99.008904 152.0 113.0215 264.0 113.022598 592.0 113.023804 947.0 113.024902 999.0 113.0261 662.0 113.027199 334.0 122.023399 142.0 122.024597 191.0 122.025902 153.0 165.039505 173.0 165.041504 296.0 165.043503 378.0 165.045502 291.0 165.047607 168.0 174.052994 183.0 174.055206 287.0 174.057404 280.0 174.059601 176.0 175.021805 149.0 175.024002 231.0 175.026199 223.0 175.028397 142.0 180.067001 145.0 193.028397 175.0 193.030899 447.0 193.033493 742.0 193.035995 874.0 193.038605 628.0 193.041107 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345613 PEPMASS=370.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 221.0345 Da; putative annotation: N/A; putative formula: C4H3N11O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345613 SCANS=24074 59.012798 41.0 59.013199 51.0 59.013699 38.0 65.039101 33.0 71.012802 39.0 71.013397 52.0 71.013901 42.0 72.991898 34.0 72.9925 51.0 72.993103 47.0 85.028397 59.0 85.029099 90.0 85.0299 86.0 85.030602 54.0 93.031303 41.0 93.032097 141.0 93.032997 358.0 93.033798 593.0 93.034698 704.0 93.0355 507.0 93.0364 278.0 93.037201 82.0 113.023804 45.0 113.025002 42.0 131.032593 64.0 131.033997 102.0 131.035507 109.0 131.036896 72.0 131.0383 37.0 149.039001 60.0 149.040695 213.0 149.042404 524.0 149.044098 863.0 149.045898 999.0 149.047607 707.0 149.049301 383.0 149.050995 113.0 149.052795 29.0 150.051895 77.0 150.053696 154.0 150.055405 231.0 150.057205 216.0 150.058899 134.0 150.060699 59.0 194.039398 88.0 194.042007 183.0 194.044601 284.0 194.047104 285.0 194.049698 184.0 194.0522 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345614 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H9:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345614 SCANS=24075 58.276299 119.0 59.013302 999.0 63.6717 101.0 66.635696 114.0 71.013496 302.0 72.992699 144.0 73.029198 223.0 75.008499 152.0 76.261597 138.0 78.984901 198.0 80.9804 327.0 83.013496 233.0 83.050003 201.0 85.029297 265.0 87.0084 140.0 87.0448 141.0 95.337997 129.0 101.024399 195.0 111.009201 165.0 111.081596 323.0 112.735901 134.0 113.156403 176.0 115.040298 221.0 125.060898 238.0 127.0401 162.0 129.056107 179.0 132.996307 247.0 157.087402 220.0 173.082504 240.0 187.098007 391.0 187.618103 134.0 199.025604 290.0 200.084396 164.0 201.113205 192.0 207.356506 157.0 243.123596 150.0 261.135315 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345615 PEPMASS=621.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 401.1092 Da; putative annotation: N/A; putative formula: C17H19N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:5328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345615 SCANS=24076 51.384201 36.0 55.0797 42.0 59.012501 64.0 83.012604 56.0 89.023201 62.0 100.039001 166.0 101.023102 156.0 102.863998 49.0 119.033501 622.0 142.050003 58.0 166.052704 92.0 220.081406 336.0 335.057709 58.0 487.759003 53.0 621.191406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345616 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run818:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345616 SCANS=24077 107.050301 11.0 151.0401 44.0 202.078796 46.0 344.126709 174.0 359.150208 999.0 359.170502 11.0 405.082886 16.0 521.203003 995.0 567.13562 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345617 PEPMASS=236.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 101.0869 Da; putative annotation: N/A; putative formula: C5H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P13:scan:11748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345617 SCANS=24078 135.021393 537.0 153.104401 80.0 165.130707 663.0 169.570694 386.0 177.082596 369.0 177.091095 600.0 177.091095 890.0 177.093201 504.0 177.093201 835.0 191.104706 621.0 192.116501 684.0 192.118698 999.0 192.508804 432.0 224.214401 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345618 PEPMASS=1309.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1130.363 Da; putative annotation: N/A; putative formula: C76H46N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200507_neg_1:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345618 SCANS=24079 83.012001 154.0 89.023003 247.0 97.028 445.0 98.030998 164.0 98.656197 147.0 98.6959 124.0 101.022797 999.0 113.023102 538.0 119.032501 178.0 125.0233 157.0 133.759506 134.0 143.033707 393.0 161.044403 732.0 221.065094 225.0 222.068405 161.0 575.020508 174.0 587.902405 145.0 725.88208 170.0 813.129272 179.0 1030.417969 171.0 1130.699585 166.0 1139.223633 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345619 PEPMASS=633.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 129.9697 Da; putative annotation: N/A; putative formula: H-2N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_19:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345619 SCANS=24080 128.958099 634.0 128.9617 393.0 128.9617 613.0 152.076797 305.0 161.038803 645.0 161.042801 606.0 161.0448 368.0 161.046906 459.0 161.048904 403.0 161.048904 484.0 161.050903 487.0 179.0578 470.0 191.998795 344.0 226.991501 326.0 259.029785 344.0 281.088196 396.0 281.090912 410.0 281.090912 929.0 305.02121 431.0 305.02951 280.0 305.035004 470.0 311.053497 305.0 341.090698 407.0 341.105286 312.0 341.105286 344.0 341.105286 708.0 341.108307 445.0 341.111206 298.0 341.114105 477.0 341.119995 463.0 383.093414 431.0 383.115204 403.0 383.115204 424.0 383.118286 445.0 383.118286 999.0 383.124512 280.0 383.124512 298.0 383.124512 351.0 425.129395 645.0 425.135895 463.0 444.230713 333.0 467.063202 287.0 467.076904 431.0 467.080414 326.0 467.080414 396.0 467.083801 491.0 467.087189 287.0 467.087189 684.0 498.276001 358.0 503.161499 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345620 PEPMASS=455.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 246.1461 Da; putative annotation: N/A; putative formula: C12H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345620 SCANS=24081 59.013699 581.0 60.675098 144.0 64.232697 143.0 71.013603 345.0 73.029297 348.0 82.743698 179.0 83.013702 212.0 83.817703 148.0 91.462402 653.0 101.0243 390.0 112.985199 194.0 194.095596 182.0 218.213104 220.0 263.149414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345621 PEPMASS=704.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 525.1399 Da; putative annotation: N/A; putative formula: C34H23NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345621 SCANS=24082 59.014198 384.0 89.024902 496.0 101.025002 418.0 113.025497 279.0 146.390106 242.0 161.045197 338.0 179.056793 532.0 180.062103 372.0 666.214172 999.0 704.191711 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345622 PEPMASS=366.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 215.9351 Da; putative annotation: N/A; putative formula: HN4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:35352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345622 SCANS=24083 53.364201 61.0 59.014 676.0 59.3815 61.0 59.8825 65.0 61.662899 62.0 62.553799 56.0 64.4161 71.0 71.011703 134.0 80.853104 62.0 84.991096 72.0 85.027397 187.0 90.378403 58.0 93.305298 74.0 94.680603 54.0 99.006798 174.0 103.463402 53.0 109.383202 57.0 113.022202 132.0 118.993202 151.0 121.045303 77.0 123.012299 454.0 127.0019 165.0 137.028305 188.0 141.017395 355.0 151.056107 999.0 168.989807 909.0 171.431 58.0 187.023499 179.0 190.955505 93.0 204.971405 80.0 205.015594 267.0 218.986694 269.0 227.9776 73.0 237.212708 60.0 261.041595 77.0 266.815887 62.0 328.99881 84.0 344.72821 64.0 349.003601 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345623 PEPMASS=906.617 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 745.5714 Da; putative annotation: N/A; putative formula: C42H75N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096858_n:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345623 SCANS=24084 59.012402 919.0 71.012398 707.0 73.027901 100.0 82.197502 64.0 85.027802 116.0 88.760002 55.0 89.022903 999.0 101.023003 828.0 101.962799 68.0 103.2948 63.0 113.016296 81.0 113.023003 457.0 113.380302 58.0 119.0336 316.0 123.527802 60.0 131.033707 73.0 136.221405 56.0 143.033905 210.0 161.044098 143.0 176.779602 63.0 179.055405 187.0 280.263611 145.0 354.220886 67.0 509.118286 81.0 536.504211 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345624 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 11.4126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S028:scan:13277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345624 SCANS=24085 107.012199 205.0 108.0196 206.0 122.036499 999.0 123.045898 371.0 138.092697 464.0 140.110901 623.0 164.034698 675.0 166.085403 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345625 PEPMASS=970.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 629.6054 Da; putative annotation: N/A; putative formula: C38H75N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:785_SFG-GM_n:scan:6224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345625 SCANS=24086 80.936302 122.0 85.028297 189.0 89.023499 999.0 95.012604 143.0 98.778801 141.0 101.0233 910.0 113.023499 635.0 115.919899 175.0 119.034103 357.0 131.033707 143.0 131.420395 125.0 215.780106 208.0 215.800903 199.0 290.40451 138.0 305.031311 135.0 305.075714 147.0 390.373901 187.0 646.61377 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345626 PEPMASS=301.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 120.0182 Da; putative annotation: N/A; putative formula: C3N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345626 SCANS=24087 58.005798 61.0 59.0135 460.0 60.0168 88.0 61.988201 22.0 68.995499 17.0 71.013702 620.0 72.017097 156.0 72.992996 152.0 73.029404 999.0 74.032799 141.0 78.959 130.0 83.013802 17.0 85.029602 131.0 86.032997 38.0 87.009003 45.0 88.040604 164.0 89.024597 926.0 89.0438 22.0 90.028 229.0 91.031303 17.0 93.034897 225.0 94.038101 128.0 95.014198 45.0 96.970001 17.0 99.009201 131.0 101.024696 481.0 102.028099 172.0 112.985603 35.0 113.024399 314.0 114.027603 129.0 115.040298 18.0 119.0345 270.0 120.038002 77.0 122.0327 19.0 128.969894 24.0 135.044296 17.0 136.016495 71.0 137.0242 771.0 138.027405 517.0 139.031097 94.0 149.024002 55.0 150.0271 47.0 164.927094 22.0 171.0056 38.0 175.978607 18.0 179.034302 294.0 180.037704 328.0 181.039398 86.0 211.143906 15.0 239.055603 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345627 PEPMASS=319.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinaldic acid (delta mass: 147.0571 Da; putative annotation: N/A; putative formula: C4H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_D_Nocardioides_sp_URHA0020______Run190:scan:3552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345627 SCANS=24088 60.7164 160.0 61.9235 173.0 102.055099 256.0 128.034103 999.0 146.044601 376.0 190.053207 330.0 241.065903 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345628 PEPMASS=358.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 162.0473 Da; putative annotation: N/A; putative formula: C5H12N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_QC_mix_Neg_MS2:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345628 SCANS=24089 134.059601 266.0 135.063095 181.0 178.048996 999.0 178.901093 16.0 179.052399 961.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345629 PEPMASS=989.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 486.1602 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:3499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345629 SCANS=24090 179.053497 326.0 323.102386 750.0 341.107391 257.0 503.159607 234.0 707.222717 786.0 749.233521 999.0 767.236816 289.0 827.263916 300.0 891.532288 519.0 988.967773 164.0 988.999817 328.0 989.31073 328.0 989.339722 984.0 989.388672 164.0 989.441711 164.0 989.495972 765.0 989.614624 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345630 PEPMASS=959.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 618.207 Da; putative annotation: N/A; putative formula: C30H38N2O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345630 SCANS=24091 161.044006 601.0 515.145508 239.0 575.198975 189.0 617.175781 65.0 635.203674 730.0 677.217529 582.0 677.23938 69.0 719.223328 353.0 737.243896 286.0 797.263123 632.0 839.254028 229.0 899.290527 316.0 941.398987 81.0 959.279419 82.0 959.311279 999.0 959.392029 367.0 959.422791 82.0 959.470581 245.0 959.513977 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345631 PEPMASS=433.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 224.1407 Da; putative annotation: N/A; putative formula: C13H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345631 SCANS=24092 50.782299 31.0 52.491798 29.0 53.016998 30.0 53.328499 26.0 55.1017 26.0 59.012501 781.0 66.338501 28.0 71.012398 569.0 72.991699 192.0 73.027802 46.0 80.9636 34.0 83.0485 37.0 85.027901 131.0 87.007401 34.0 89.022903 999.0 91.8022 73.0 93.032997 84.0 95.012703 42.0 101.016998 42.0 101.023003 389.0 109.027802 51.0 113.023102 315.0 116.927399 39.0 119.033501 389.0 121.927902 29.0 135.043793 330.0 137.022995 75.0 147.043793 76.0 149.023193 100.0 151.0392 34.0 161.022995 106.0 161.043701 38.0 165.090698 36.0 173.044693 100.0 179.033905 117.0 191.055206 310.0 193.012695 57.0 197.044907 56.0 225.1492 41.0 229.013306 79.0 253.146301 37.0 271.047211 34.0 300.029999 33.0 401.530212 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345632 PEPMASS=170.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 20.9545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:6043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345632 SCANS=24093 57.0331 106.0 59.009499 28.0 59.012501 685.0 67.017601 36.0 69.033302 46.0 71.012497 244.0 71.048897 28.0 72.991699 173.0 73.028099 203.0 75.002899 32.0 75.007301 999.0 75.011703 28.0 76.010902 27.0 76.968697 33.0 81.033203 139.0 83.012398 204.0 85.028 775.0 86.031601 40.0 87.007401 115.0 87.0438 27.0 89.023003 701.0 97.028099 110.0 99.007301 68.0 99.0438 101.0 101.023102 122.0 103.039101 30.0 111.007401 770.0 112.010803 44.0 116.070602 27.0 117.054497 49.0 124.014297 34.0 125.023003 41.0 129.018097 77.0 131.033707 376.0 132.037598 26.0 139.039505 29.0 143.0336 67.0 147.028702 48.0 154.946396 859.0 154.997803 103.0 155.946198 83.0 156.941605 63.0 159.028793 35.0 161.031097 28.0 161.044601 804.0 162.018707 24.0 162.047699 86.0 163.060898 62.0 165.039597 247.0 167.019806 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345633 PEPMASS=177.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6573:scan:4061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345633 SCANS=24094 79.9571 10.0 93.034599 13.0 99.925797 70.0 100.926003 11.0 115.055397 40.0 116.928497 10.0 117.928596 13.0 132.972107 11.0 133.029495 12.0 133.065903 16.0 146.898407 25.0 149.060593 21.0 159.045105 399.0 175.039902 158.0 176.860397 11.0 176.9086 10.0 177.019302 20.0 177.055695 999.0 177.091293 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345634 PEPMASS=665.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 486.1606 Da; putative annotation: Melezitose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345634 SCANS=24095 52.2369 118.0 59.012299 270.0 66.641998 132.0 66.802696 130.0 73.028198 146.0 79.907402 143.0 85.547897 140.0 89.022797 384.0 96.958702 999.0 101.023003 311.0 113.022797 321.0 149.929306 159.0 161.044693 167.0 179.054703 221.0 199.962402 177.0 278.403687 167.0 399.993591 177.0 473.897614 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345635 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 88.9882 Da; putative annotation: N/A; putative formula: H-1N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_11:scan:7032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345635 SCANS=24096 225.042099 708.0 226.048996 493.0 231.047195 999.0 271.048615 586.0 315.034393 637.0 315.0401 678.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345636 PEPMASS=1415.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1254.5107 Da; putative annotation: N/A; putative formula: C77H70N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345636 SCANS=24097 85.029198 224.0 89.023697 204.0 99.011101 80.0 101.022301 217.0 112.013199 82.0 113.023399 999.0 119.0345 180.0 124.0168 148.0 125.0243 207.0 127.041199 225.0 131.034103 98.0 137.0224 89.0 139.038193 79.0 143.033295 217.0 145.0504 157.0 149.044907 186.0 155.034103 89.0 161.044998 182.0 163.058701 340.0 179.053406 143.0 205.070602 206.0 247.082306 125.0 527.288879 148.0 561.288086 94.0 693.348572 118.0 707.345825 95.0 803.372009 144.0 821.376221 151.0 935.407898 94.0 949.436279 118.0 967.43927 92.0 1037.435547 92.0 1105.466309 107.0 1123.479614 87.0 1147.481934 103.0 1165.487671 134.0 1166.484009 93.0 1183.487671 89.0 1207.502563 195.0 1208.502319 97.0 1225.515625 222.0 1267.52832 236.0 1268.525024 95.0 1285.536133 91.0 1309.535278 269.0 1310.550537 94.0 1327.539062 233.0 1328.534302 95.0 1369.560181 446.0 1370.553589 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345637 PEPMASS=243.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 93.9725 Da; putative annotation: N/A; putative formula: CH2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345637 SCANS=24098 53.519798 23.0 57.038601 25.0 57.871101 19.0 64.4935 22.0 69.684898 23.0 69.843903 25.0 72.152496 23.0 78.409203 25.0 78.957901 515.0 80.1287 20.0 80.963997 122.0 84.699203 21.0 92.983704 21.0 96.968498 999.0 99.934196 21.0 110.9841 332.0 122.974602 73.0 125.023201 29.0 137.164093 22.0 140.290894 20.0 152.404205 21.0 152.985596 139.0 157.416397 26.0 157.731201 24.0 164.994995 69.0 172.8517 23.0 174.913406 22.0 182.996506 226.0 183.005203 44.0 206.996307 63.0 211.725906 24.0 218.955002 263.0 243.016907 568.0 243.048996 29.0 243.086502 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345638 PEPMASS=339.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 176.1201 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345638 SCANS=24099 57.0336 314.0 59.012798 589.0 71.012703 177.0 72.992104 437.0 73.028503 475.0 75.0075 167.0 83.012802 496.0 83.049202 298.0 85.028297 267.0 85.065102 150.0 87.007599 277.0 87.0439 174.0 95.049202 166.0 97.028198 179.0 99.043999 320.0 101.0233 164.0 109.064796 183.0 111.044098 157.0 111.0802 153.0 113.059799 151.0 115.0392 153.0 121.064499 177.0 123.080299 160.0 125.059402 268.0 127.038597 162.0 137.059799 186.0 191.106903 188.0 193.122192 220.0 217.5233 284.0 221.118103 168.0 233.154602 734.0 234.158997 149.0 235.133606 431.0 237.113297 233.0 249.148193 154.0 251.128494 239.0 251.164795 405.0 265.144287 258.0 273.17099 196.0 277.145111 628.0 278.147614 164.0 279.124786 153.0 279.159698 530.0 281.139404 163.0 295.15451 755.0 296.156586 173.0 297.171295 480.0 323.148895 270.0 339.144012 999.0 339.181488 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345639 PEPMASS=421.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 230.095 Da; putative annotation: N/A; putative formula: C7H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345639 SCANS=24100 57.0336 364.0 59.012901 617.0 71.012802 353.0 72.991997 781.0 73.028397 472.0 75.007599 209.0 85.028397 326.0 87.007698 539.0 95.049301 227.0 97.028503 411.0 99.044098 227.0 101.0233 249.0 109.0289 237.0 109.064697 211.0 111.0439 266.0 113.023598 296.0 121.064796 270.0 123.044098 326.0 125.024002 197.0 135.044403 254.0 135.0802 215.0 137.059799 340.0 147.080704 259.0 159.0802 201.0 161.059799 297.0 163.076294 326.0 173.060593 206.0 173.096802 227.0 177.090698 238.0 189.091202 286.0 201.091599 245.0 213.090897 194.0 215.106995 258.0 219.249893 999.0 225.093094 196.0 229.087601 247.0 231.102295 320.0 231.138596 208.0 241.123398 250.0 243.104202 276.0 259.134399 234.0 285.114288 335.0 303.122711 273.0 303.158112 316.0 317.140015 243.0 319.119293 205.0 335.151093 196.0 347.115692 331.0 361.130615 221.0 379.135803 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345640 PEPMASS=549.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 358.1992 Da; putative annotation: N/A; putative formula: C18H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:8568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345640 SCANS=24101 53.666 74.0 53.981098 78.0 58.4944 91.0 59.0131 326.0 59.633801 73.0 65.014297 82.0 69.474602 91.0 70.087402 81.0 71.013199 394.0 71.493599 84.0 72.271103 76.0 72.675301 90.0 72.741501 82.0 82.698502 82.0 85.028999 90.0 89.024002 607.0 91.913101 213.0 101.0242 245.0 125.024101 107.0 131.034805 328.0 149.045303 496.0 149.876602 98.0 152.988693 109.0 155.296997 85.0 160.532394 104.0 160.583694 84.0 161.024597 111.0 169.014206 174.0 174.412094 96.0 178.073196 89.0 189.6465 90.0 191.056 999.0 195.662003 84.0 249.550797 102.0 251.332596 107.0 281.109985 94.0 288.870605 97.0 300.997803 178.0 378.957214 88.0 407.078888 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345641 PEPMASS=555.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 406.1643 Da; putative annotation: N/A; putative formula: C22H22N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345641 SCANS=24102 57.0336 283.0 59.012901 551.0 63.9655 157.0 71.012703 324.0 72.991997 386.0 73.028397 999.0 81.033997 179.0 85.028198 359.0 87.007797 293.0 87.043999 302.0 92.638702 174.0 97.028397 364.0 99.007698 193.0 99.043999 336.0 101.023804 226.0 102.7687 190.0 109.028503 276.0 111.007797 246.0 111.044197 297.0 113.060303 287.0 115.039597 286.0 116.927399 392.0 121.065102 293.0 123.044403 273.0 123.0811 176.0 125.023499 195.0 125.059601 173.0 126.904198 171.0 131.033997 226.0 131.050201 204.0 135.044205 194.0 135.080505 204.0 137.023804 199.0 137.060104 350.0 139.039001 177.0 139.075302 326.0 149.059296 375.0 153.054901 216.0 160.841095 179.0 162.839203 198.0 163.076508 283.0 177.054092 185.0 179.071594 199.0 191.107803 163.0 193.085602 261.0 221.080902 216.0 303.151215 438.0 509.234894 255.0 555.247375 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345642 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 328.1318 Da; putative annotation: N/A; putative formula: C12H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345642 SCANS=24103 57.033699 342.0 59.012798 728.0 68.994598 214.0 71.012901 423.0 72.992203 572.0 73.028702 999.0 75.008003 403.0 83.013 238.0 85.028503 296.0 87.007797 603.0 95.0495 230.0 97.028801 412.0 99.007797 292.0 99.044197 356.0 101.023399 246.0 107.048798 290.0 109.028503 230.0 109.064697 224.0 111.044403 261.0 112.985199 301.0 113.023201 209.0 113.059601 279.0 115.039398 253.0 116.927498 261.0 121.064697 366.0 123.044403 393.0 125.023003 206.0 135.044601 288.0 135.080597 324.0 137.060394 358.0 139.039505 214.0 149.060104 322.0 151.038101 234.0 151.075897 257.0 153.054993 228.0 163.113403 196.0 165.054993 246.0 165.0914 211.0 179.071594 224.0 225.914307 361.0 259.134888 199.0 269.116608 208.0 271.135101 195.0 285.115112 273.0 299.129486 218.0 313.146088 202.0 327.124298 270.0 343.159088 207.0 355.158813 201.0 475.166687 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345643 PEPMASS=458.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 309.1213 Da; putative annotation: N/A; putative formula: C15H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B11:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345643 SCANS=24104 54.537399 84.0 59.013199 352.0 60.762501 92.0 70.949501 97.0 71.013397 384.0 71.7966 94.0 72.137497 97.0 78.846901 81.0 85.041199 103.0 88.864197 88.0 89.0243 999.0 93.0755 98.0 99.008797 254.0 101.0243 336.0 117.797096 95.0 118.461098 94.0 122.030502 114.0 148.688004 113.0 149.045593 700.0 163.588501 93.0 163.752594 112.0 176.697205 130.0 177.870193 107.0 191.056198 174.0 229.011597 107.0 248.293594 114.0 415.159698 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345644 PEPMASS=437.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 242.0947 Da; putative annotation: N/A; putative formula: C8H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345644 SCANS=24105 57.033501 301.0 59.012901 682.0 71.012802 312.0 72.992104 664.0 73.028503 999.0 75.007698 504.0 85.028397 219.0 87.007599 535.0 87.044701 246.0 97.028297 485.0 99.007797 335.0 99.0439 299.0 101.023201 256.0 111.043999 312.0 113.023201 246.0 115.038696 261.0 123.044296 465.0 137.059906 335.0 151.039902 259.0 159.044296 220.0 159.080994 235.0 161.059692 310.0 161.096802 297.0 163.076096 226.0 165.054199 266.0 165.091202 230.0 173.096497 285.0 175.076904 270.0 187.0755 284.0 189.054794 288.0 191.106201 237.0 201.0923 293.0 203.107193 250.0 215.106705 404.0 217.086304 250.0 221.393402 550.0 231.102707 353.0 243.1026 284.0 257.118103 338.0 259.097809 298.0 275.128998 270.0 277.108002 294.0 287.09259 303.0 289.110504 243.0 289.144196 243.0 301.105988 232.0 319.1185 336.0 363.147491 441.0 395.129211 252.0 407.135498 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345645 PEPMASS=495.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 189.0223 Da; putative annotation: N/A; putative formula: C6H3N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M6-0803-NEG:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345645 SCANS=24106 128.035095 457.0 143.045502 121.0 160.008408 958.0 179.044495 405.0 190.016098 557.0 210.088501 293.0 272.095093 999.0 306.083008 883.0 407.998291 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345646 PEPMASS=589.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 86.0415 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B0:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345646 SCANS=24107 52.0811 19.0 57.035 22.0 59.014099 142.0 71.014099 383.0 72.993401 26.0 73.029999 57.0 75.009201 25.0 85.0299 324.0 86.025497 25.0 87.009201 88.0 89.024902 81.0 91.040497 34.0 95.014297 110.0 100.0411 36.0 101.025002 75.0 113.025002 999.0 115.0411 30.0 125.025597 25.0 127.040703 48.0 131.035995 129.0 139.040695 29.0 142.052002 32.0 161.046204 36.0 162.510895 23.0 171.030701 28.0 175.450897 27.0 190.942001 20.0 223.083099 79.0 287.091888 30.0 343.604614 19.0 351.132599 238.0 395.120605 61.0 545.194885 20.0 553.062927 27.0 561.905212 24.0 571.170471 34.0 589.197083 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345647 PEPMASS=841.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 500.1781 Da; putative annotation: N/A; putative formula: C22H20N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample4_1332_SN_125ML_2NEG2:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345647 SCANS=24108 59.012798 404.0 80.436401 162.0 85.028603 249.0 89.023598 450.0 100.226601 188.0 101.023499 278.0 113.0233 999.0 161.045105 338.0 179.054504 167.0 224.804199 275.0 517.187378 220.0 518.70813 211.0 841.299683 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345648 PEPMASS=245.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 95.9824 Da; putative annotation: N/A; putative formula: C4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:4037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345648 SCANS=24109 52.647598 73.0 59.012402 544.0 66.153397 72.0 70.474998 88.0 72.991798 560.0 83.0121 113.0 96.702301 90.0 113.899498 95.0 131.033798 239.0 149.044495 999.0 163.059296 83.0 193.867599 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345649 PEPMASS=851.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of sucrose CollisionEnergy:102040 (delta mass: 510.2309 Da; putative annotation: N/A; putative formula: C35H30N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:3965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345649 SCANS=24110 59.012798 139.0 68.767899 44.0 71.012802 116.0 77.477798 37.0 83.012703 103.0 83.510597 38.0 84.410103 41.0 87.007698 396.0 89.023201 156.0 95.395203 42.0 101.0233 218.0 101.0597 874.0 109.245903 37.0 110.223198 40.0 112.042099 38.0 113.0233 321.0 115.075401 432.0 116.860298 39.0 119.033798 91.0 119.356201 36.0 124.593002 41.0 125.059502 43.0 129.018494 35.0 133.335098 33.0 139.667007 33.0 143.033997 112.0 143.070297 168.0 158.901505 40.0 161.044495 170.0 164.894302 44.0 179.055298 86.0 263.113098 42.0 294.790588 46.0 303.497314 166.0 323.097595 425.0 341.108093 385.0 363.066895 38.0 407.909088 38.0 425.16571 999.0 429.232086 38.0 585.731018 37.0 694.989929 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345650 PEPMASS=396.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 137.0319 Da; putative annotation: N/A; putative formula: C3H7NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_mid_191102143129:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345650 SCANS=24111 58.024799 43.0 59.008701 46.0 70.351898 94.0 71.008301 59.0 73.035698 106.0 74.019501 260.0 78.954803 999.0 79.952904 190.0 80.961403 212.0 82.025902 39.0 87.005898 46.0 87.053398 58.0 88.037498 113.0 89.021896 46.0 96.959297 456.0 96.968597 730.0 98.024002 44.0 99.055496 38.0 106.979698 53.0 110.984398 216.0 111.018898 37.0 113.034698 50.0 114.055099 102.0 116.016701 117.0 124.006401 656.0 125.0345 43.0 127.050797 131.0 128.0345 467.0 130.061005 96.0 130.0867 49.0 134.046906 45.0 135.030594 195.0 143.045395 322.0 144.077103 112.0 151.025208 271.0 167.020203 95.0 167.045395 98.0 168.026505 37.0 180.065094 50.0 185.092606 352.0 218.983505 43.0 259.021912 331.0 267.073792 108.0 272.087494 181.0 273.037994 107.0 283.068909 105.0 306.076294 318.0 351.131104 114.0 395.157104 247.0 396.147186 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345651 PEPMASS=172.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 10.0319 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345651 SCANS=24112 57.9757 56.0 108.043999 76.0 130.055603 999.0 142.051697 479.0 144.048004 789.0 144.062195 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345652 PEPMASS=244.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 60.0295 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:7576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345652 SCANS=24113 99.925598 999.0 144.047501 206.0 157.059601 859.0 170.063202 633.0 184.045395 697.0 185.054504 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345653 PEPMASS=400.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 221.016 Da; putative annotation: N/A; putative formula: C11H3N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:4355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345653 SCANS=24114 59.007801 359.0 59.9715 77.0 61.986401 999.0 63.392899 77.0 63.8311 77.0 65.036003 77.0 71.011002 180.0 74.032799 77.0 78.916298 77.0 85.024101 180.0 86.027496 90.0 89.022598 702.0 90.023903 180.0 92.449501 77.0 95.0047 77.0 101.015999 90.0 102.025703 180.0 107.031403 77.0 111.993301 77.0 113.024902 359.0 114.019096 180.0 116.690804 77.0 117.014397 77.0 117.174103 77.0 119.0298 449.0 120.033096 180.0 132.033401 90.0 137.017899 90.0 149.042999 180.0 150.043198 90.0 152.732101 77.0 158.084305 77.0 160.030502 77.0 162.040405 77.0 163.000793 77.0 179.052597 270.0 180.052597 90.0 225.052994 90.0 296.080292 90.0 310.081787 90.0 331.2005 77.0 337.117096 77.0 340.083313 77.0 341.042908 77.0 352.004395 77.0 356.27301 77.0 357.095795 77.0 366.491913 77.0 370.00061 77.0 400.163391 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345654 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 128.0467 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345654 SCANS=24115 50.384102 31.0 51.361698 30.0 58.199501 32.0 59.013302 80.0 59.272701 32.0 63.948399 34.0 71.013496 112.0 73.029099 206.0 85.029297 201.0 87.008598 999.0 87.543999 34.0 88.012001 46.0 89.334801 36.0 93.034798 43.0 95.013802 54.0 97.029503 151.0 99.140701 37.0 103.040199 157.0 113.024696 129.0 115.003899 126.0 117.989403 38.0 125.087997 37.0 126.472702 35.0 129.616806 34.0 130.799805 36.0 147.5737 39.0 157.014496 126.0 173.0457 138.0 173.273499 37.0 175.024704 308.0 177.528595 40.0 183.190994 39.0 187.003098 40.0 191.519196 35.0 193.912796 41.0 198.065506 37.0 217.035706 135.0 236.417297 40.0 278.16571 41.0 279.779785 40.0 292.290802 39.0 305.536591 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345655 PEPMASS=885.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.5524 Da; putative annotation: N/A; putative formula: C44H70N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345655 SCANS=24116 59.0135 40.0 61.235199 30.0 68.125504 31.0 78.9589 511.0 96.969704 81.0 122.001404 53.0 152.995804 333.0 178.341705 30.0 197.417297 34.0 223.002197 189.0 239.2397 59.0 241.012405 697.0 259.023499 58.0 259.24469 112.0 283.265015 986.0 297.038513 104.0 303.196106 62.0 303.233887 999.0 304.237 295.0 315.051208 63.0 375.234192 78.0 419.259186 139.0 436.28891 57.0 581.309814 48.0 685.253479 39.0 723.513428 50.0 885.554382 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345656 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 290.116 Da; putative annotation: N/A; putative formula: C9H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_021:scan:3751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345656 SCANS=24117 57.0336 826.0 59.012501 999.0 72.9925 496.0 73.028198 746.0 85.028099 346.0 87.007401 576.0 87.0438 627.0 139.036896 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345657 PEPMASS=456.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 263.0188 Da; putative annotation: N/A; putative formula: C11H9N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_T2:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345657 SCANS=24118 52.341202 28.0 61.723 32.0 72.7873 31.0 79.957703 99.0 84.387703 32.0 96.955597 37.0 96.961098 123.0 103.702103 33.0 106.043198 57.0 112.892799 33.0 133.030701 290.0 134.038696 734.0 137.025299 56.0 148.544907 40.0 149.0616 228.0 170.906097 48.0 178.028305 379.0 193.051407 999.0 273.007904 636.0 299.963593 36.0 408.270111 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345658 PEPMASS=664.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 485.265 Da; putative annotation: N/A; putative formula: C26H31N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:7096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345658 SCANS=24119 127.047997 35.0 130.087097 18.0 211.070908 13.0 217.136993 49.0 222.118393 16.0 225.131302 17.0 240.131805 41.0 243.103104 24.0 261.124512 217.0 387.244202 30.0 403.143188 31.0 432.206207 18.0 454.241791 14.0 458.28241 14.0 487.246185 24.0 502.265015 652.0 544.280823 93.0 548.211304 26.0 548.259277 16.0 574.281921 999.0 574.331482 11.0 579.24939 21.0 586.29541 53.0 596.222229 16.0 604.301575 65.0 610.247375 16.0 618.169983 27.0 618.252502 22.0 618.301575 41.0 620.287781 33.0 628.241577 22.0 628.307983 33.0 646.247986 11.0 646.301819 51.0 664.179626 63.0 664.227112 46.0 664.254272 86.0 664.317078 829.0 664.381409 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345659 PEPMASS=793.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 614.3446 Da; putative annotation: N/A; putative formula: C29H51N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:6244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345659 SCANS=24120 224.104095 12.0 233.124695 24.0 277.1185 87.0 403.240204 12.0 405.184601 39.0 572.281311 26.0 631.342712 728.0 673.353516 76.0 703.363281 813.0 715.371704 73.0 733.362488 74.0 757.375916 27.0 775.400085 46.0 790.836487 16.0 793.34668 16.0 793.39447 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345660 PEPMASS=432.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hypaphorine (delta mass: 187.0643 Da; putative annotation: N/A; putative formula: C11H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person29_RBC_elder_NEG:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345660 SCANS=24121 142.061798 10.0 142.063095 64.0 142.064407 153.0 142.065704 230.0 142.067001 240.0 142.068207 176.0 142.069504 84.0 142.070801 20.0 186.049805 122.0 186.051697 414.0 186.053604 784.0 186.055496 999.0 186.057404 898.0 186.059402 558.0 186.061295 213.0 186.063202 30.0 197.259598 10.0 373.105194 39.0 373.110687 86.0 373.116089 121.0 373.121613 119.0 373.127014 82.0 373.132385 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345661 PEPMASS=276.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 71.9881 Da; putative annotation: N/A; putative formula: CHN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_20_metabolomics_neg:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345661 SCANS=24122 55.420399 77.0 78.306602 86.0 92.784798 86.0 101.573997 85.0 122.059998 131.0 130.595398 93.0 138.055801 112.0 147.286301 84.0 148.042099 387.0 169.191193 83.0 174.133408 76.0 186.059204 382.0 198.023102 163.0 227.774796 89.0 230.048203 999.0 258.043213 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345662 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345662 SCANS=24123 57.033699 313.0 59.012901 538.0 71.013 239.0 72.992203 394.0 73.028603 401.0 75.008003 425.0 79.956398 211.0 80.964302 999.0 83.049301 136.0 85.028603 432.0 87.007896 417.0 87.044098 246.0 96.959396 139.0 97.028603 246.0 99.044601 244.0 101.023499 167.0 101.060204 133.0 109.065201 158.0 111.044197 213.0 113.023399 206.0 113.060204 226.0 115.0392 146.0 123.0448 150.0 123.080704 175.0 125.060204 253.0 127.039299 273.0 135.081406 139.0 137.060196 231.0 139.076202 177.0 141.054504 142.0 147.029602 245.0 149.061096 139.0 151.075699 187.0 153.057205 159.0 153.091599 148.0 165.091705 184.0 167.071304 249.0 167.106796 173.0 177.093399 258.0 189.092102 199.0 201.066406 171.0 207.1035 149.0 220.097397 290.0 228.189606 137.0 269.104309 214.0 271.107391 161.0 315.01889 211.0 315.051514 656.0 315.096008 802.0 315.150391 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345663 PEPMASS=345.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 108.0569 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345663 SCANS=24124 57.0336 126.0 59.013 358.0 69.033699 111.0 71.013 293.0 72.992104 464.0 73.028503 571.0 75.007797 337.0 81.033501 117.0 83.048897 121.0 85.028603 293.0 87.007797 327.0 87.044296 224.0 95.049896 120.0 97.028297 262.0 99.044502 217.0 101.023499 136.0 110.023903 154.0 111.044403 164.0 113.059898 111.0 115.0392 101.0 122.0168 96.0 123.044502 124.0 125.059998 219.0 127.039902 132.0 129.055298 99.0 135.0811 116.0 137.060806 129.0 139.039597 139.0 139.076096 95.0 151.075104 197.0 153.054504 112.0 153.067398 133.0 153.092194 164.0 163.075607 154.0 163.112396 112.0 167.070496 178.0 177.127396 103.0 193.086594 100.0 195.065796 109.0 207.102097 137.0 213.072495 104.0 219.093704 214.0 219.119904 498.0 223.096298 96.0 281.112488 106.0 313.131287 104.0 327.107086 126.0 327.14679 151.0 345.111511 999.0 345.161987 675.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345664 PEPMASS=451.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE10 (delta mass: 258.1988 Da; putative annotation: N/A; putative formula: C18H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ118_neg_1:scan:3649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345664 SCANS=24125 57.033401 458.0 58.4804 220.0 59.012699 894.0 59.382301 236.0 62.963402 301.0 71.012802 294.0 72.991898 263.0 73.028099 385.0 78.9179 424.0 79.955902 335.0 80.964104 351.0 83.048897 263.0 85.028297 369.0 86.351997 242.0 87.007599 485.0 87.0439 311.0 96.9589 846.0 97.609596 275.0 100.083199 224.0 109.064598 313.0 113.023499 343.0 126.903397 503.0 175.111694 231.0 223.096603 851.0 257.193115 324.0 275.2005 311.0 301.219299 339.0 319.227905 400.0 345.243408 327.0 347.220795 319.0 363.177795 287.0 389.234802 511.0 407.200287 318.0 407.25 299.0 451.240509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345665 PEPMASS=447.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 254.0921 Da; putative annotation: N/A; putative formula: C9H19O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345665 SCANS=24126 51.355598 30.0 53.650799 31.0 57.033199 50.0 59.012501 177.0 59.014999 31.0 71.012398 242.0 73.028099 41.0 74.166298 28.0 75.007301 225.0 79.955704 46.0 85.028 397.0 87.007202 119.0 89.023003 66.0 91.794502 38.0 95.0121 67.0 96.958603 65.0 99.007301 102.0 99.7575 30.0 113.023003 513.0 119.048599 86.0 124.750298 31.0 131.640106 32.0 135.043701 674.0 151.002396 294.0 167.307999 34.0 175.024094 48.0 176.992096 36.0 204.114899 86.0 205.121399 44.0 210.863602 40.0 248.104904 94.0 262.107086 34.0 270.089111 54.0 271.061401 296.0 271.095306 554.0 447.128387 999.0 447.22879 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345666 PEPMASS=509.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 168.1159 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345666 SCANS=24127 50.442402 40.0 57.8596 51.0 59.012402 207.0 69.033302 309.0 71.012497 271.0 73.027802 91.0 85.028297 440.0 89.0233 345.0 97.028099 66.0 101.023201 259.0 113.023598 110.0 115.038803 71.0 119.033798 68.0 121.064499 118.0 133.028595 139.0 137.022995 354.0 138.383896 53.0 149.0448 58.0 161.024002 115.0 161.044693 102.0 165.055405 65.0 171.138199 191.0 179.034302 194.0 183.101807 108.0 185.117599 999.0 198.645996 53.0 199.133606 502.0 209.044693 91.0 209.117996 80.0 227.128998 396.0 239.055603 146.0 297.119598 90.0 463.217804 257.0 465.141296 175.0 509.131989 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345667 PEPMASS=343.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 150.0321 Da; putative annotation: Vanillic acid_CID15_170906; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_60_Top10_posneg:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345667 SCANS=24128 65.002701 133.0 65.002998 166.0 65.003197 124.0 71.013 129.0 71.013298 237.0 71.013496 339.0 71.013802 300.0 71.014099 181.0 72.992699 145.0 72.992996 161.0 72.993301 110.0 75.008598 116.0 85.028603 152.0 85.028999 314.0 85.029297 487.0 85.029701 497.0 85.030098 322.0 85.030403 154.0 87.008797 104.0 91.0186 130.0 91.018997 170.0 91.019402 134.0 95.013603 147.0 95.014 179.0 95.014503 132.0 99.008301 112.0 99.008698 161.0 99.009201 142.0 113.023102 241.0 113.023598 492.0 113.0242 761.0 113.024803 759.0 113.025299 488.0 113.025902 233.0 123.0439 113.0 123.044502 201.0 123.045197 273.0 123.045799 224.0 123.046501 132.0 167.031693 97.0 167.0327 335.0 167.033707 663.0 167.034698 999.0 167.035797 952.0 167.036804 601.0 167.037796 276.0 193.033096 92.0 193.034393 153.0 193.035706 177.0 193.037003 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345668 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 108.0218 Da; putative annotation: maltol; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086631:20190730_ZURICH_NEG_AR13_wk40:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345668 SCANS=24129 57.034 184.0 59.013401 506.0 71.013496 439.0 72.992897 351.0 73.029297 316.0 75.008698 322.0 79.957298 999.0 80.964996 417.0 85.029503 380.0 87.008797 628.0 96.960197 937.0 97.029602 182.0 99.044998 226.0 101.024696 609.0 109.029602 246.0 111.045502 200.0 113.024597 322.0 115.0401 169.0 123.045502 382.0 125.024597 433.0 125.061203 258.0 127.040604 173.0 131.035599 298.0 135.045593 170.0 137.025497 196.0 137.061493 218.0 137.097504 303.0 139.040207 245.0 143.035507 328.0 153.055603 177.0 155.035599 208.0 163.042892 430.0 163.076508 464.0 163.113297 178.0 165.055695 212.0 165.068207 173.0 179.0466 296.0 181.087601 244.0 189.059601 465.0 207.032806 732.0 207.067093 184.0 225.059692 393.0 225.113403 201.0 243.033997 340.0 255.018295 173.0 257.048615 578.0 269.047913 202.0 269.102814 179.0 287.052704 847.0 287.0802 766.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345669 PEPMASS=707.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 558.1811 Da; putative annotation: 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside; putative formula: C28H30O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345669 SCANS=24130 59.012402 604.0 66.655602 630.0 68.773499 506.0 71.013496 582.0 73.028297 736.0 89.023697 649.0 92.295097 601.0 95.086304 567.0 96.304199 571.0 99.126801 525.0 101.024101 798.0 108.925903 721.0 111.635101 747.0 131.034698 999.0 161.044601 876.0 174.732193 700.0 221.916702 793.0 301.112213 621.0 395.118591 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345670 PEPMASS=473.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 236.1415 Da; putative annotation: N/A; putative formula: C14H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345670 SCANS=24131 57.033501 260.0 59.012798 627.0 71.012802 432.0 72.992104 865.0 73.028503 746.0 75.007599 653.0 83.012497 238.0 83.048897 174.0 85.028297 498.0 87.007896 562.0 87.044197 183.0 89.023201 202.0 95.049103 287.0 97.028397 468.0 97.064697 162.0 99.007896 269.0 99.0438 281.0 101.023399 370.0 107.0495 199.0 109.028397 223.0 111.043999 426.0 113.023201 338.0 113.059601 244.0 115.038902 315.0 121.064796 174.0 123.044098 318.0 125.023697 196.0 125.059898 328.0 127.039101 228.0 135.044495 211.0 137.023102 173.0 137.059296 370.0 139.038696 233.0 139.075302 187.0 141.054703 233.0 143.034103 158.0 145.049896 177.0 149.059402 251.0 151.038895 291.0 153.055099 277.0 161.061096 163.0 162.839096 157.0 163.075897 243.0 191.070908 219.0 193.085602 192.0 195.065094 184.0 219.0466 999.0 219.067596 249.0 291.123291 238.0 473.159485 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345671 PEPMASS=297.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Benzyloxygramine CollisionEnergy:102040 (delta mass: 18.0897 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project11_P1_A_25662b35-e4c8-4561-9da7-3048b84f42fd_L_025_Neg_24May18_Lola-WCSH7804:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345671 SCANS=24132 153.047104 176.0 171.155304 134.0 187.364105 84.0 210.2173 227.0 211.084793 224.0 239.154099 293.0 253.192001 345.0 279.142914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345672 PEPMASS=1007.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 342.1229 Da; putative annotation: N/A; putative formula: C19H14N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:5904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345672 SCANS=24133 25.165501 172.0 143.028198 201.0 161.040298 602.0 179.054398 172.0 300.052002 172.0 341.106903 402.0 342.11731 172.0 362.998596 172.0 423.031494 172.0 425.126801 402.0 443.1492 402.0 495.010895 172.0 501.589508 172.0 503.180298 999.0 546.346497 172.0 595.276794 172.0 645.12323 201.0 647.170227 172.0 654.833008 172.0 664.651489 172.0 664.945007 172.0 665.158813 201.0 747.073914 201.0 755.405701 172.0 755.606628 172.0 774.494202 172.0 776.584106 172.0 779.151489 172.0 785.082275 172.0 787.162781 172.0 805.55658 172.0 807.160889 172.0 826.165222 172.0 835.965576 172.0 845.292603 172.0 865.428284 172.0 867.045593 172.0 867.215271 172.0 887.144226 172.0 898.05249 172.0 906.169617 172.0 911.469788 172.0 919.106018 172.0 927.000793 172.0 942.956482 172.0 947.091003 172.0 947.346191 201.0 953.047302 172.0 1001.427185 172.0 1007.33313 803.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345673 PEPMASS=317.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_015:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345673 SCANS=24134 55.018101 177.0 57.033699 488.0 59.012699 999.0 61.179001 147.0 64.779999 173.0 69.033302 573.0 70.540901 159.0 71.012604 338.0 72.991997 321.0 73.028603 458.0 83.048798 488.0 85.027901 602.0 87.007202 223.0 93.033302 214.0 95.048599 505.0 96.957397 158.0 97.028603 307.0 98.0354 283.0 99.044701 223.0 101.555099 155.0 107.048599 419.0 109.064697 375.0 111.042999 672.0 115.0383 159.0 121.064201 677.0 123.044502 362.0 123.0802 195.0 125.059303 405.0 137.059692 326.0 139.074005 544.0 149.059799 254.0 151.074997 410.0 163.075699 397.0 301.606689 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345674 PEPMASS=540.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 284.2251 Da; putative annotation: N/A; putative formula: C19H28N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC02:scan:35870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345674 SCANS=24135 242.546799 164.0 255.2285 595.0 255.231094 171.0 256.099915 342.0 256.234711 999.0 481.293304 478.0 483.191315 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345675 PEPMASS=337.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 128.0838 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345675 SCANS=24136 52.639801 49.0 59.013199 760.0 65.173698 49.0 69.906601 45.0 71.013298 348.0 74.0522 44.0 78.436798 57.0 79.365898 43.0 85.029099 197.0 89.024101 765.0 91.9151 74.0 93.034203 54.0 101.024101 439.0 113.024597 146.0 119.035004 337.0 122.7826 58.0 129.019196 80.0 143.035202 62.0 145.029602 50.0 149.945297 53.0 156.618195 54.0 161.0242 93.0 161.308701 51.0 163.039993 129.0 164.816101 57.0 173.008896 89.0 173.045502 119.0 175.040207 58.0 176.011505 85.0 191.035202 258.0 191.056107 999.0 192.059601 80.0 193.050903 73.0 205.013794 89.0 206.993393 124.0 211.310501 51.0 217.804306 55.0 218.993607 188.0 219.029694 141.0 221.008698 59.0 240.111893 56.0 251.056396 219.0 254.991806 52.0 263.019806 164.0 279.015198 124.0 295.045013 121.0 299.761597 65.0 301.579987 60.0 307.010315 167.0 337.149994 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345676 PEPMASS=849.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 656.2912 Da; putative annotation: N/A; putative formula: C30H48N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_1:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345676 SCANS=24137 59.012798 370.0 68.121902 113.0 69.0336 147.0 71.012802 580.0 73.028503 628.0 83.012604 242.0 84.020798 244.0 85.028397 439.0 85.999802 168.0 91.258003 123.0 91.726501 115.0 95.013199 163.0 97.028198 206.0 99.007797 159.0 99.044403 634.0 100.431602 134.0 101.023499 815.0 109.028297 116.0 117.054703 321.0 125.0243 154.0 135.554901 132.0 135.567307 123.0 142.026001 139.0 157.049393 233.0 165.054001 144.0 175.061005 999.0 217.072403 253.0 225.026398 136.0 225.046494 183.0 234.753494 122.0 265.960388 128.0 335.135986 923.0 395.156494 390.0 421.171509 190.0 571.630127 112.0 662.831177 139.0 671.273193 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345677 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 96.0125 Da; putative annotation: N/A; putative formula: C5H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345677 SCANS=24138 52.998199 254.0 57.033501 392.0 59.012798 755.0 61.671299 295.0 64.152 288.0 66.786003 312.0 69.597298 285.0 72.992104 568.0 73.028503 999.0 80.964203 683.0 85.028503 357.0 87.007896 737.0 88.829903 278.0 91.909302 280.0 93.912804 248.0 95.625999 270.0 97.028503 468.0 99.007698 432.0 101.023399 515.0 105.9086 243.0 107.049202 394.0 109.029099 266.0 109.064903 312.0 111.008003 300.0 113.0233 277.0 117.315498 295.0 118.536499 260.0 123.589897 232.0 125.060303 349.0 126.358498 228.0 129.342606 273.0 130.614395 253.0 136.802002 276.0 137.060196 438.0 139.039703 359.0 159.080597 260.0 165.055603 413.0 166.967697 290.0 175.075607 309.0 203.106995 480.0 205.087006 326.0 209.912003 603.0 209.925095 545.0 209.934906 390.0 213.128799 348.0 260.668213 253.0 303.505615 500.0 406.116913 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345678 PEPMASS=479.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 284.179 Da; putative annotation: N/A; putative formula: C12H24N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345678 SCANS=24139 57.034 170.0 71.012497 250.0 71.0131 420.0 71.013603 508.0 71.014198 367.0 71.014801 198.0 72.992104 184.0 72.992599 262.0 72.993202 230.0 72.993797 135.0 75.007103 345.0 75.007698 673.0 75.008301 999.0 75.008904 915.0 75.009598 559.0 75.010201 231.0 79.956596 174.0 79.957298 225.0 79.957901 167.0 81.9515 152.0 81.952202 285.0 81.952904 412.0 81.953697 367.0 81.954399 220.0 85.027802 224.0 85.028503 415.0 85.029297 576.0 85.029999 473.0 85.0308 275.0 87.0084 174.0 87.009201 158.0 96.959099 215.0 96.959999 316.0 96.960899 283.0 96.9618 170.0 113.023102 215.0 113.0242 314.0 113.025398 282.0 113.026497 169.0 195.046005 121.0 195.048599 257.0 195.051193 400.0 195.053802 389.0 195.056396 247.0 195.058899 115.0 479.210602 200.0 479.220612 346.0 479.230499 444.0 479.240387 341.0 479.250397 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345679 PEPMASS=717.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 409.1594 Da; putative annotation: N/A; putative formula: C17H31NO6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345679 SCANS=24140 59.0135 27.0 59.730701 11.0 71.013603 34.0 83.014503 11.0 83.050003 16.0 85.029602 19.0 87.008598 161.0 89.024399 84.0 98.060898 22.0 100.040298 25.0 101.024399 32.0 106.406998 11.0 109.029198 29.0 113.024002 29.0 115.164902 11.0 119.034798 63.0 119.139 10.0 120.002403 11.0 126.056 14.0 127.040001 163.0 131.034805 15.0 142.0504 14.0 143.034805 16.0 145.050598 214.0 146.162292 11.0 161.045593 27.0 168.066299 14.0 170.045807 162.0 179.056 114.0 191.125107 12.0 203.462296 13.0 251.491806 13.0 290.088287 369.0 334.906891 12.0 351.305298 14.0 370.861206 14.0 426.116394 12.0 426.161896 999.0 559.467102 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345680 PEPMASS=349.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 158.1102 Da; putative annotation: N/A; putative formula: C12H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345680 SCANS=24141 57.033501 999.0 59.012798 973.0 71.012901 430.0 73.028503 328.0 80.964104 435.0 83.049004 318.0 85.028297 745.0 86.024597 273.0 86.788696 219.0 87.007698 311.0 93.502098 222.0 96.959602 375.0 97.028198 369.0 107.048897 402.0 109.064903 351.0 111.043503 271.0 123.044998 267.0 135.079895 283.0 151.103897 231.0 175.1129 282.0 178.247406 398.0 199.111603 336.0 243.141098 377.0 261.154205 465.0 305.146912 406.0 349.136292 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345681 PEPMASS=329.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indarubicin (delta mass: 67.9959 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345681 SCANS=24142 59.013699 19.0 106.066299 45.0 134.061401 39.0 139.113098 27.0 150.056198 15.0 151.113007 37.0 163.074493 32.0 169.123505 22.0 171.102997 62.0 178.051498 16.0 211.133896 19.0 213.113907 15.0 217.084793 779.0 218.088303 82.0 223.124496 69.0 229.144699 19.0 241.082504 17.0 261.074585 999.0 262.078003 114.0 267.114105 112.0 268.116913 16.0 285.072815 62.0 311.104614 16.0 311.223694 21.0 328.220795 24.0 329.062897 201.0 329.233887 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345682 PEPMASS=375.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABITOL(D) (delta mass: 223.9997 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345682 SCANS=24143 59.012798 623.0 61.347099 66.0 71.013 143.0 80.964401 75.0 87.007599 186.0 89.023201 198.0 96.958801 999.0 101.023003 230.0 115.038902 176.0 120.896698 64.0 133.049301 424.0 156.815598 76.0 174.237793 62.0 241.002106 129.0 280.476807 75.0 295.101013 181.0 313.054199 100.0 371.1474 70.0 375.0578 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345683 PEPMASS=691.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 498.3181 Da; putative annotation: N/A; putative formula: C32H42N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:5343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345683 SCANS=24144 101.0233 547.0 103.004303 394.0 105.008102 496.0 112.987602 386.0 113.024002 394.0 132.047104 211.0 157.0159 394.0 193.036804 350.0 194.256302 233.0 228.316696 248.0 246.448105 190.0 284.025513 175.0 376.953888 175.0 378.78299 153.0 381.22879 219.0 394.822113 357.0 415.096497 175.0 457.010895 175.0 472.606903 175.0 504.775299 248.0 510.85379 306.0 529.715515 190.0 533.462402 175.0 576.983826 277.0 587.220093 255.0 625.332275 386.0 691.033997 219.0 691.338074 999.0 691.62262 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345684 PEPMASS=405.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 62.0019 Da; putative annotation: N/A; putative formula: C2H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345684 SCANS=24145 59.054401 15.0 65.3479 18.0 71.012398 343.0 74.0233 17.0 80.963799 106.0 92.659798 40.0 97.999603 543.0 116.070396 35.0 117.017998 21.0 117.193001 17.0 121.028198 28.0 123.043999 69.0 135.607101 18.0 160.052505 112.0 164.070999 25.0 175.075699 39.0 199.108597 27.0 219.065399 38.0 228.207306 18.0 229.051697 21.0 233.046005 18.0 243.067093 226.0 243.1353 31.0 244.074493 191.0 257.082794 468.0 258.054413 80.0 258.09079 85.0 259.100708 41.0 269.083313 89.0 271.098694 20.0 272.071014 37.0 273.079193 103.0 283.097992 134.0 284.106689 558.0 293.093597 36.0 297.113892 33.0 299.1315 152.0 299.160095 18.0 302.117096 326.0 313.113708 24.0 315.155792 25.0 317.140411 34.0 329.111206 21.0 331.1203 236.0 343.119904 999.0 357.099213 92.0 361.1297 104.0 375.109406 128.0 405.126099 93.0 405.252014 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345685 PEPMASS=273.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 80.1293 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345685 SCANS=24146 79.958298 16.0 96.960999 18.0 106.043098 14.0 133.030594 85.0 134.037506 977.0 149.060303 173.0 178.027206 578.0 193.050995 999.0 229.0177 14.0 273.008911 67.0 273.17099 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345686 PEPMASS=1197.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1018.491 Da; putative annotation: N/A; putative formula: C51H62N20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345686 SCANS=24147 85.028397 171.0 87.007698 55.0 89.023399 287.0 95.012901 99.0 97.028297 46.0 101.023499 416.0 105.370697 43.0 113.023499 583.0 124.015602 118.0 125.023399 69.0 131.033401 54.0 143.033798 108.0 149.044205 70.0 161.044907 999.0 179.054993 43.0 195.759598 38.0 303.158203 173.0 323.097595 70.0 519.843079 41.0 520.09198 41.0 644.166382 36.0 734.062378 38.0 795.456726 55.0 807.445801 44.0 939.480774 45.0 957.501709 278.0 999.506897 69.0 1101.546021 57.0 1103.820435 49.0 1119.566772 90.0 1161.564331 45.0 1197.550781 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345687 PEPMASS=818.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 477.1582 Da; putative annotation: N/A; putative formula: C23H23N7O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345687 SCANS=24148 73.030602 78.0 87.010597 75.0 101.027298 172.0 143.047195 193.0 161.044998 166.0 179.054596 405.0 221.070908 45.0 323.102112 127.0 341.105988 223.0 468.128113 218.0 503.173096 181.0 545.179077 188.0 596.195129 591.0 677.211487 262.0 707.233521 161.0 737.245728 274.0 758.244629 999.0 758.751221 389.0 818.262573 375.0 818.28717 115.0 818.319275 404.0 818.375488 58.0 818.419617 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345688 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:STD_MIX3_60stepped_1E5_Top5_1:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345688 SCANS=24149 57.033699 72.0 57.033901 109.0 57.0341 103.0 57.034401 64.0 59.012501 64.0 59.012699 204.0 59.012901 497.0 59.0131 817.0 59.013401 958.0 59.013599 684.0 59.013802 372.0 59.014 105.0 71.012901 68.0 71.013199 120.0 71.013496 160.0 71.013802 131.0 71.014 78.0 71.049202 65.0 71.0495 126.0 71.049797 186.0 71.050102 169.0 71.0504 104.0 73.028099 76.0 73.028397 276.0 73.028702 601.0 73.028999 952.0 73.029297 999.0 73.029602 661.0 73.0299 332.0 73.030197 93.0 83.049698 73.0 83.050003 105.0 83.0504 92.0 87.044098 84.0 87.044502 173.0 87.044899 267.0 87.045303 260.0 87.0457 166.0 87.045998 79.0 101.060303 95.0 101.060799 119.0 101.061302 89.0 118.896698 77.0 118.897301 69.0 119.0345 83.0 119.035103 98.0 119.035797 69.0 119.070801 106.0 119.071404 124.0 119.072098 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345689 PEPMASS=665.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 488.315 Da; putative annotation: N/A; putative formula: C30H40N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345689 SCANS=24150 57.033501 213.0 59.012901 296.0 60.592999 75.0 68.994698 259.0 69.0336 195.0 71.012802 257.0 72.992104 453.0 73.028503 243.0 75.007599 83.0 83.012802 104.0 83.049103 193.0 85.028397 866.0 87.007896 417.0 87.0439 278.0 95.012802 211.0 97.028297 244.0 99.007698 949.0 99.043999 326.0 101.023499 140.0 109.028702 79.0 109.065201 87.0 111.008202 103.0 111.080597 80.0 112.984299 336.0 113.0233 638.0 121.064903 89.0 123.007896 145.0 123.044502 71.0 123.080399 155.0 127.038696 89.0 137.022903 66.0 141.018494 999.0 153.056595 76.0 159.029099 195.0 163.038605 139.0 217.084106 71.0 217.123596 93.0 218.586899 298.0 267.160309 74.0 289.145386 87.0 291.15921 95.0 303.275696 93.0 329.180298 74.0 423.876099 74.0 429.700989 72.0 505.321014 393.0 506.320404 133.0 507.299408 464.0 508.293488 129.0 665.358704 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345690 PEPMASS=707.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 530.289 Da; putative annotation: N/A; putative formula: C31H46O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345690 SCANS=24151 57.033501 225.0 59.012699 163.0 69.033501 142.0 71.012802 329.0 71.049103 122.0 72.991997 269.0 73.028503 316.0 75.007698 99.0 83.049103 119.0 85.028503 593.0 87.007599 282.0 87.044098 271.0 95.012604 133.0 95.0494 70.0 97.028603 205.0 99.007698 999.0 99.044197 410.0 101.023003 75.0 109.064697 71.0 111.007599 68.0 111.044098 70.0 112.9842 116.0 113.023499 503.0 121.0644 121.0 123.0075 104.0 123.080704 70.0 125.059799 92.0 137.096207 96.0 140.010406 62.0 141.018494 768.0 151.112198 91.0 153.091202 70.0 158.021301 76.0 159.029099 242.0 218.309494 177.0 443.313385 69.0 459.315002 195.0 461.328888 143.0 487.306396 79.0 503.301514 180.0 505.314087 199.0 531.299072 139.0 547.289673 404.0 548.296387 130.0 549.303772 205.0 589.30011 81.0 689.319824 124.0 690.31543 70.0 691.33783 74.0 707.320312 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345691 PEPMASS=393.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 216.1521 Da; putative annotation: N/A; putative formula: C8H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_078:scan:3409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345691 SCANS=24152 57.033401 847.0 59.0126 999.0 69.033302 142.0 71.048798 311.0 72.991699 448.0 73.028099 480.0 83.048599 270.0 85.028099 344.0 87.007103 531.0 87.0439 221.0 95.049301 170.0 97.028297 220.0 97.064301 280.0 99.008202 169.0 99.044197 251.0 109.064201 198.0 111.043297 238.0 111.079498 186.0 113.023399 271.0 113.059502 162.0 121.064796 284.0 123.079697 222.0 125.0588 238.0 137.057404 179.0 137.096802 244.0 139.040604 156.0 139.074097 287.0 149.093903 186.0 151.1129 130.0 153.091599 162.0 165.0905 173.0 178.254303 246.0 185.134399 160.0 191.106705 231.0 203.105392 160.0 203.143402 178.0 205.121506 187.0 207.140503 133.0 215.142395 200.0 217.118896 170.0 217.159103 224.0 229.161697 193.0 243.173203 383.0 245.252197 130.0 261.184387 412.0 287.165802 196.0 305.177002 254.0 331.191589 165.0 349.1763 262.0 393.169586 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345692 PEPMASS=410.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 321.1388 Da; putative annotation: N/A; putative formula: C19H20N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345692 SCANS=24153 55.0173 87.0 59.012501 999.0 60.0158 170.0 61.016602 220.0 61.940601 78.0 69.516296 376.0 71.012497 747.0 72.0158 246.0 73.016602 110.0 73.027802 89.0 74.019997 77.0 78.957703 136.0 81.391098 67.0 83.012299 101.0 85.028 201.0 86.031502 81.0 89.022903 268.0 91.027199 75.0 96.779297 145.0 96.958702 160.0 101.023102 394.0 102.026398 122.0 109.0644 148.0 113.022697 163.0 119.033203 142.0 120.995697 69.0 122.067398 149.0 134.067703 106.0 146.531204 78.0 151.075394 193.0 152.078201 216.0 174.835007 67.0 174.851807 64.0 207.759903 69.0 315.13559 111.0 316.137695 452.0 360.126099 372.0 378.096191 99.0 378.142212 128.0 380.154785 380.0 392.155487 399.0 410.166687 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345693 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345693 SCANS=24154 130.067398 61.0 163.039703 21.0 173.046295 72.0 173.511597 15.0 174.056 999.0 175.059494 89.0 191.054703 17.0 318.132294 11.0 336.038605 20.0 336.110901 323.0 336.145203 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345694 PEPMASS=585.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 256.0793 Da; putative annotation: N/A; putative formula: C6H4N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345694 SCANS=24155 59.012501 70.0 62.815601 66.0 73.1343 63.0 91.250298 60.0 121.027702 107.0 122.036201 70.0 127.0495 67.0 136.727997 59.0 149.023102 521.0 150.030899 450.0 150.041107 68.0 153.860901 60.0 164.046295 76.0 165.054306 476.0 195.065201 883.0 314.115387 160.0 329.139496 999.0 377.114105 110.0 377.160309 988.0 448.252899 68.0 585.25293 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345695 PEPMASS=715.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val-Phe (delta mass: 323.2222 Da; putative annotation: N/A; putative formula: C18H25N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:3:scan:1802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345695 SCANS=24156 99.299698 103.0 127.0513 130.0 147.0448 160.0 164.071198 786.0 208.109497 369.0 209.092896 266.0 217.279495 88.0 226.120193 135.0 330.182892 161.0 374.1716 999.0 378.098999 98.0 428.619812 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345696 PEPMASS=827.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 486.162 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:6871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345696 SCANS=24157 59.009998 219.0 61.985199 125.0 71.014503 219.0 141.012802 437.0 142.012604 125.0 143.034393 219.0 143.987305 125.0 156.9888 125.0 161.043594 656.0 179.056305 219.0 281.080994 219.0 323.099091 125.0 341.105011 968.0 383.120514 562.0 425.126312 343.0 443.157806 562.0 485.155304 219.0 501.587189 125.0 503.165405 999.0 516.924316 125.0 527.103088 125.0 545.156372 437.0 575.14978 125.0 580.947998 125.0 587.190796 437.0 605.174988 343.0 608.900818 125.0 612.106018 125.0 665.206421 718.0 666.889282 125.0 667.023621 125.0 677.170593 125.0 685.729797 125.0 688.85791 125.0 688.968506 125.0 695.016785 125.0 697.464294 125.0 706.81897 125.0 707.080627 125.0 707.203918 718.0 710.459229 125.0 719.474426 125.0 727.367126 125.0 730.877319 125.0 734.388489 125.0 748.890076 125.0 749.236328 343.0 783.148804 125.0 827.146484 219.0 827.267822 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345697 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 162.0524 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345697 SCANS=24158 75.008499 65.0 83.0495 61.0 85.029099 496.0 87.008797 67.0 88.302002 55.0 89.024101 334.0 95.013603 66.0 101.0243 232.0 105.0196 86.0 107.923698 52.0 113.024399 960.0 119.034897 126.0 120.855797 65.0 127.040001 545.0 131.035294 240.0 133.015106 69.0 133.035507 55.0 143.034302 65.0 145.050995 215.0 157.013107 69.0 163.061203 99.0 175.024506 102.0 177.019608 66.0 191.056503 546.0 193.035202 999.0 249.862793 60.0 337.077911 129.0 355.088989 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345698 PEPMASS=475.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 326.1374 Da; putative annotation: N/A; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345698 SCANS=24159 51.5131 81.0 56.634602 84.0 59.012402 410.0 71.012299 240.0 73.028 205.0 75.257103 97.0 81.348503 90.0 87.656601 105.0 89.023003 999.0 96.967903 122.0 99.007301 238.0 101.022903 414.0 112.984001 127.0 122.474503 106.0 131.033493 207.0 149.044205 636.0 151.039703 157.0 152.994904 218.0 159.101807 295.0 165.019104 129.0 263.055603 107.0 390.890106 114.0 475.174103 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345699 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 188.0841 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345699 SCANS=24160 55.018002 184.0 57.0336 268.0 59.012798 490.0 69.033501 206.0 71.012802 335.0 72.992203 704.0 73.028503 876.0 75.007797 352.0 81.0336 208.0 83.012703 242.0 83.049103 199.0 85.028503 257.0 87.007698 446.0 87.044098 296.0 95.049103 209.0 97.028503 374.0 99.008102 213.0 99.044296 187.0 101.023399 292.0 109.029099 245.0 111.007698 171.0 111.044403 239.0 113.023499 244.0 113.0597 247.0 115.039101 188.0 121.065002 272.0 123.044098 278.0 123.080704 191.0 125.0597 234.0 135.080902 193.0 137.059998 195.0 149.096405 196.0 151.0755 242.0 153.054901 218.0 163.0755 196.0 175.112396 198.0 177.0914 274.0 191.070602 229.0 191.107498 196.0 203.107697 253.0 205.086304 251.0 219.100906 201.0 219.614502 404.0 219.641495 357.0 247.097397 174.0 291.122192 257.0 305.140015 179.0 323.150604 230.0 367.14209 229.0 399.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345700 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 222.0896 Da; putative annotation: N/A; putative formula: C7H11N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345700 SCANS=24161 57.033501 384.0 59.012798 539.0 69.033699 205.0 71.012901 418.0 72.992104 883.0 73.028702 999.0 75.007698 525.0 81.0336 291.0 83.012901 280.0 83.049301 203.0 85.028297 536.0 87.008003 666.0 93.033501 200.0 95.049301 225.0 97.028503 367.0 99.007797 270.0 99.044296 403.0 101.0233 498.0 109.028397 382.0 109.064796 200.0 111.043999 400.0 113.023697 360.0 115.039001 340.0 123.044403 253.0 125.0233 404.0 125.059799 286.0 127.039001 226.0 135.044098 179.0 137.059692 200.0 139.039703 224.0 141.054596 284.0 149.060196 391.0 151.039001 209.0 151.076096 265.0 153.055206 189.0 163.075607 312.0 165.054993 342.0 167.071304 219.0 175.075806 246.0 177.091599 207.0 179.070999 280.0 187.074402 229.0 189.055801 198.0 201.0923 181.0 205.086594 211.0 221.081207 299.0 222.187393 272.0 222.210693 655.0 423.164307 196.0 459.165588 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345701 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALBUTAMOL (delta mass: 25.9431 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345701 SCANS=24162 59.012798 367.0 72.044502 27.0 74.023804 16.0 75.007797 59.0 81.431396 13.0 100.075897 31.0 107.049202 28.0 112.076103 32.0 119.048599 13.0 122.060204 18.0 123.682701 14.0 132.080994 38.0 142.086594 100.0 147.044693 15.0 149.047394 32.0 149.060501 27.0 158.081299 19.0 163.039093 17.0 176.070999 75.0 177.8172 13.0 178.087097 43.0 180.065903 330.0 202.087296 37.0 203.1064 22.0 204.066803 63.0 218.119003 44.0 220.097107 59.0 220.134003 999.0 223.505402 14.0 264.056 27.0 264.088013 102.0 264.121704 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345702 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:6497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345702 SCANS=24163 57.034 44.0 57.034199 46.0 57.034401 36.0 58.005001 33.0 58.005199 93.0 58.005402 159.0 58.005699 202.0 58.005901 151.0 58.0061 84.0 59.012901 48.0 59.0131 94.0 59.013401 140.0 59.013599 130.0 59.013802 78.0 59.014 30.0 71.013 59.0 71.013298 120.0 71.013496 184.0 71.013802 183.0 71.014099 117.0 71.014397 55.0 72.992104 52.0 72.992401 130.0 72.992699 218.0 72.992996 264.0 72.993301 192.0 72.993599 104.0 84.044899 64.0 84.045197 106.0 84.045601 112.0 84.045998 71.0 84.046303 31.0 89.023499 50.0 89.023903 92.0 89.0243 130.0 89.024696 110.0 89.025101 64.0 132.064194 94.0 132.064896 323.0 132.065598 653.0 132.066299 999.0 132.067001 975.0 132.067795 620.0 132.068497 289.0 132.069199 75.0 144.064896 33.0 144.065704 85.0 144.066498 114.0 144.067307 94.0 144.0681 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345703 PEPMASS=275.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 63.9677 Da; putative annotation: N/A; putative formula: HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345703 SCANS=24164 59.013 127.0 59.013199 236.0 59.013401 342.0 59.013599 309.0 59.013802 187.0 71.012901 317.0 71.013199 647.0 71.013496 999.0 71.013802 999.0 71.014099 641.0 71.014397 302.0 72.992302 118.0 72.992599 205.0 72.992897 270.0 72.993202 216.0 72.9935 126.0 79.956703 151.0 79.957001 247.0 79.957397 278.0 79.957703 193.0 80.964203 108.0 80.9646 242.0 80.964897 387.0 80.965302 412.0 80.965599 273.0 80.966003 135.0 85.029297 119.0 85.029602 126.0 87.008698 129.0 89.023499 178.0 89.023903 359.0 89.0243 549.0 89.024696 536.0 89.025101 340.0 89.025497 157.0 94.924103 185.0 94.924599 348.0 94.925003 499.0 94.9254 436.0 94.925903 263.0 101.023399 217.0 101.023804 385.0 101.0243 526.0 101.024803 438.0 101.025299 261.0 113.024399 124.0 149.044205 121.0 149.045105 188.0 149.046005 186.0 149.046799 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345704 PEPMASS=384.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 116.9701 Da; putative annotation: N/A; putative formula: C2H-1NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S3p:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345704 SCANS=24165 59.012199 34.0 61.969501 14.0 61.9725 25.0 61.9869 999.0 61.989601 13.0 62.002701 41.0 71.012199 46.0 75.007103 29.0 85.028099 74.0 87.007401 16.0 89.022797 13.0 91.053802 48.0 99.007103 15.0 113.023003 94.0 135.043701 28.0 191.018906 15.0 249.061005 105.0 267.072205 408.0 383.201813 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345705 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:3463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345705 SCANS=24166 57.0336 137.0 57.034 171.0 57.034401 151.0 59.012501 243.0 59.013 406.0 59.013401 468.0 59.013802 323.0 59.014198 168.0 69.0327 171.0 69.033302 400.0 69.033798 647.0 69.034401 713.0 69.034897 479.0 69.0355 239.0 71.011803 137.0 71.012398 411.0 71.012901 701.0 71.013496 881.0 71.014099 663.0 71.014603 376.0 72.991501 124.0 72.992104 269.0 72.992699 365.0 72.993301 293.0 72.993896 130.0 85.027901 245.0 85.028603 445.0 85.029297 611.0 85.030098 504.0 85.0308 295.0 97.026497 117.0 97.027496 433.0 97.028397 757.0 97.029297 959.0 97.030197 718.0 97.031097 407.0 97.031998 134.0 115.038002 216.0 115.0392 363.0 115.040298 404.0 115.041496 271.0 115.042702 134.0 157.049606 120.0 157.051498 126.0 175.055206 202.0 175.057404 521.0 175.059601 866.0 175.061798 999.0 175.063904 693.0 175.066101 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345706 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 54.011 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345706 SCANS=24167 57.0368 856.0 59.010799 856.0 71.014 999.0 73.029602 856.0 77.038002 856.0 87.003098 999.0 89.022903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345707 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 330.1474 Da; putative annotation: N/A; putative formula: C12H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345707 SCANS=24168 57.033699 228.0 59.012798 529.0 69.0336 151.0 71.012802 319.0 72.992104 573.0 73.028397 999.0 75.007599 441.0 83.012497 208.0 85.028198 418.0 87.007599 498.0 87.0439 163.0 89.023003 181.0 95.049202 252.0 97.028198 375.0 99.007599 365.0 99.044098 319.0 101.0233 300.0 107.049301 186.0 109.028297 300.0 109.065002 156.0 111.007599 195.0 111.044296 266.0 113.023499 274.0 113.059601 255.0 115.039398 164.0 121.064598 194.0 123.044296 268.0 125.023201 196.0 125.0597 173.0 133.065002 151.0 135.044296 146.0 137.059799 295.0 139.039001 246.0 149.059296 155.0 163.074799 184.0 165.055695 201.0 175.074905 171.0 179.069107 185.0 187.075394 150.0 189.054901 147.0 201.0914 173.0 203.070694 166.0 205.085693 153.0 209.080704 155.0 219.762894 800.0 299.128601 145.0 303.161499 236.0 313.144592 163.0 329.140991 210.0 525.203125 660.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345708 PEPMASS=523.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 330.1103 Da; putative annotation: N/A; putative formula: C18H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_4:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345708 SCANS=24169 57.033501 222.0 59.012798 566.0 59.3074 200.0 69.0336 211.0 71.012802 409.0 72.991997 512.0 73.028397 670.0 75.007698 317.0 78.958 440.0 79.9562 463.0 80.964104 868.0 81.033203 227.0 83.013 256.0 83.049301 237.0 85.028503 415.0 87.0075 693.0 95.049301 266.0 96.968597 257.0 97.028503 311.0 99.008102 244.0 99.043999 243.0 101.023201 366.0 107.0494 281.0 109.028603 407.0 110.974899 215.0 111.007698 431.0 111.0439 253.0 113.023598 393.0 115.038803 208.0 116.927101 278.0 123.044403 411.0 124.039597 201.0 125.023499 306.0 125.060097 364.0 127.039101 213.0 129.018204 216.0 135.045197 204.0 137.059998 254.0 139.038696 243.0 147.044098 288.0 149.060501 236.0 151.039093 208.0 175.113098 210.0 181.065796 205.0 225.656296 372.0 303.157715 226.0 329.106201 235.0 403.158691 205.0 479.148804 300.0 523.168823 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345709 PEPMASS=583.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 346.1798 Da; putative annotation: N/A; putative formula: C21H22N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345709 SCANS=24170 50.864201 100.0 59.012798 320.0 71.012901 186.0 72.992104 214.0 73.028503 328.0 75.007896 188.0 85.028603 181.0 87.007896 271.0 87.043701 150.0 93.033203 146.0 95.048897 143.0 97.028198 142.0 99.043999 204.0 101.0243 110.0 109.029198 144.0 111.043999 201.0 112.984596 204.0 113.023804 165.0 116.927002 220.0 123.044197 196.0 125.060501 127.0 127.039902 135.0 135.044403 120.0 137.060593 136.0 139.040802 174.0 141.055801 185.0 148.089203 126.0 149.059998 121.0 161.058807 113.0 189.090393 106.0 207.102402 141.0 219.0504 999.0 269.927094 125.0 303.139404 131.0 583.25293 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345710 PEPMASS=313.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345710 SCANS=24171 50.7799 25.0 55.156502 23.0 58.771599 23.0 58.817001 27.0 59.013199 119.0 60.0093 24.0 67.227501 26.0 70.544197 25.0 71.013298 59.0 73.028999 27.0 75.006302 40.0 75.008301 675.0 78.985497 44.0 89.024101 79.0 91.912697 32.0 93.034302 36.0 101.024399 129.0 103.0037 999.0 103.006302 24.0 105.019302 97.0 109.683502 33.0 110.2873 26.0 110.319099 30.0 116.071701 38.0 119.031601 26.0 119.035103 172.0 124.488297 27.0 132.923996 28.0 133.014297 137.0 135.029999 77.0 137.024597 83.0 140.470596 29.0 158.893295 34.0 171.029694 71.0 173.045502 32.0 176.412003 29.0 190.975403 63.0 192.990997 42.0 208.985107 30.0 211.001404 290.0 230.794998 30.0 245.815598 32.0 275.518402 27.0 301.506012 33.0 313.059692 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345711 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 202.0998 Da; putative annotation: N/A; putative formula: C6H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345711 SCANS=24172 57.033501 274.0 59.012901 807.0 71.012901 405.0 72.992203 785.0 73.028503 593.0 75.007797 496.0 80.915802 226.0 83.049103 249.0 85.028503 590.0 87.007599 767.0 89.023399 230.0 97.028297 301.0 99.007698 307.0 99.0439 352.0 101.023598 239.0 109.028397 287.0 111.044998 284.0 113.024002 394.0 113.059898 194.0 115.039497 251.0 123.044601 387.0 125.023903 215.0 125.059898 272.0 127.039398 271.0 129.018097 249.0 135.045197 229.0 135.080597 301.0 137.059799 336.0 139.039703 212.0 139.0755 236.0 149.060593 191.0 149.096405 238.0 151.039001 265.0 151.074097 205.0 153.055099 360.0 165.055496 248.0 175.075897 361.0 177.091095 319.0 191.072006 219.0 201.092194 220.0 205.086304 246.0 207.066193 278.0 219.103195 228.0 221.277893 573.0 221.304092 250.0 351.10611 191.0 381.158997 367.0 383.130798 233.0 427.112396 906.0 427.174896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345712 PEPMASS=431.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Glu (delta mass: 198.0629 Da; putative annotation: N/A; putative formula: C2H11N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_1:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345712 SCANS=24173 57.033501 13.0 59.012699 13.0 85.028297 214.0 111.007896 31.0 112.984398 23.0 127.039101 20.0 128.034195 102.0 129.018295 92.0 141.065903 138.0 147.029099 21.0 153.066101 102.0 171.076294 56.0 173.008698 19.0 185.055801 491.0 186.058807 17.0 189.038895 14.0 191.018707 14.0 197.042694 40.0 214.083298 13.0 215.066498 999.0 215.117493 14.0 216.070496 34.0 233.0298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345713 PEPMASS=341.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:9293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345713 SCANS=24174 51.223301 59.0 67.989899 62.0 68.627602 73.0 74.271103 62.0 74.862999 58.0 83.049698 999.0 84.053101 76.0 85.0289 527.0 86.830002 83.0 89.905899 69.0 90.022598 70.0 91.082199 69.0 91.914101 135.0 97.0467 74.0 103.834702 68.0 109.029404 95.0 115.079903 66.0 118.758003 66.0 121.029297 662.0 123.044998 86.0 127.354401 70.0 135.045197 663.0 137.0242 506.0 141.306595 75.0 146.938202 79.0 163.136993 74.0 178.494202 75.0 199.221497 64.0 204.069397 76.0 204.078796 148.0 205.0867 332.0 211.076508 164.0 219.102493 531.0 223.076294 411.0 224.079102 86.0 280.070496 95.0 281.1185 134.0 304.671997 71.0 309.113495 442.0 310.115997 97.0 341.139191 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345714 PEPMASS=560.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 381.2474 Da; putative annotation: N/A; putative formula: C16H35N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S2_W1:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345714 SCANS=24175 128.050201 20.0 145.098999 204.0 153.105499 15.0 192.115295 25.0 198.162201 88.0 211.000504 35.0 225.090698 54.0 242.147095 222.0 258.158691 38.0 266.079315 19.0 267.181305 19.0 284.13681 10.0 324.169891 43.0 328.154388 86.0 328.191315 43.0 337.230194 22.0 352.197388 22.0 353.185486 84.0 356.221313 39.0 381.227997 58.0 383.234589 12.0 398.218414 12.0 398.246399 528.0 440.258698 156.0 453.245789 13.0 462.205902 38.0 470.272186 999.0 482.270111 104.0 500.277588 106.0 500.309998 53.0 516.233582 47.0 516.255493 68.0 516.30249 41.0 530.332275 103.0 542.208618 55.0 542.268311 55.0 542.294495 21.0 551.776123 21.0 560.262329 281.0 560.302429 640.0 560.333191 204.0 560.796021 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345715 PEPMASS=355.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 160.0752 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345715 SCANS=24176 57.0336 196.0 59.012798 578.0 71.012802 435.0 72.992104 525.0 73.028503 379.0 75.007698 273.0 78.958099 466.0 79.956497 220.0 80.964104 488.0 85.028503 561.0 86.023697 179.0 87.007599 517.0 89.023399 214.0 96.959198 283.0 97.028603 177.0 99.924797 270.0 101.023399 366.0 103.919197 213.0 111.044197 215.0 112.0392 181.0 113.023399 370.0 121.065201 196.0 127.0392 189.0 129.018494 213.0 135.080902 219.0 137.060104 286.0 149.060394 237.0 151.075699 180.0 161.096405 241.0 163.060898 199.0 177.076508 313.0 179.070999 206.0 179.107407 224.0 183.912796 305.0 205.086395 299.0 210.758194 289.0 224.861206 269.0 257.913513 179.0 267.087585 224.0 268.851105 332.0 309.118805 290.0 310.093109 204.0 311.077911 300.0 311.11319 278.0 312.8414 246.0 354.082001 478.0 354.119598 336.0 355.066803 541.0 355.101013 999.0 355.139893 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345716 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 204.1519 Da; putative annotation: N/A; putative formula: C7H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_032:scan:3643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345716 SCANS=24177 57.033501 808.0 58.4002 221.0 59.012798 999.0 72.991798 281.0 73.028 692.0 83.049004 323.0 85.028198 404.0 87.007103 385.0 97.027496 283.0 98.3321 252.0 109.0644 284.0 121.063797 255.0 123.043999 230.0 127.076103 247.0 136.772598 231.0 177.128799 255.0 203.145294 317.0 215.141602 328.0 259.170898 319.0 273.185394 389.0 317.175293 378.0 335.185303 682.0 379.174713 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345717 PEPMASS=578.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 489.1635 Da; putative annotation: N/A; putative formula: C24H27NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C8:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345717 SCANS=24178 59.013199 706.0 61.221401 140.0 67.043701 129.0 71.013199 405.0 79.301598 145.0 83.6511 164.0 85.365501 154.0 87.008598 169.0 88.9533 134.0 89.023804 846.0 120.289398 176.0 141.462708 139.0 157.177597 161.0 182.859695 161.0 259.664398 167.0 323.093506 180.0 339.087189 199.0 340.093414 231.0 355.081787 184.0 355.119385 418.0 370.106903 239.0 385.126495 999.0 408.851196 171.0 433.126801 162.0 499.471985 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345718 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 288.1364 Da; putative annotation: N/A; putative formula: C17H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345718 SCANS=24179 59.012798 594.0 71.012901 166.0 72.992104 572.0 73.028397 410.0 75.007599 292.0 85.028198 344.0 87.007698 382.0 97.028503 257.0 99.007599 261.0 99.043602 166.0 101.023499 239.0 107.0494 151.0 109.028503 213.0 111.0439 225.0 112.039101 168.0 112.984901 154.0 113.023399 196.0 115.920097 166.0 116.927299 404.0 121.065002 214.0 123.043999 254.0 125.060303 145.0 126.054604 153.0 127.869301 176.0 135.977402 139.0 137.060303 142.0 149.059799 169.0 151.039307 149.0 151.074203 164.0 153.054901 239.0 161.059494 188.0 165.055206 157.0 189.091003 176.0 193.086502 173.0 199.112198 160.0 201.091705 213.0 219.066696 162.0 219.435104 342.0 219.461105 605.0 271.098785 144.0 287.096802 138.0 287.129486 200.0 301.113495 201.0 303.156799 187.0 405.11731 195.0 437.153015 164.0 449.147614 160.0 463.16629 149.0 467.131897 143.0 481.16861 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345719 PEPMASS=403.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 62.068 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:3605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345719 SCANS=24180 57.033501 685.0 59.012798 999.0 64.779701 277.0 71.012299 326.0 72.991898 376.0 73.028397 568.0 78.5504 379.0 79.066101 272.0 80.9161 346.0 85.0261 270.0 87.007202 450.0 96.959198 496.0 106.254997 268.0 111.042297 322.0 116.147697 310.0 127.0401 305.0 220.448593 266.0 231.575104 285.0 359.186615 514.0 361.686401 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345720 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 348.2308 Da; putative annotation: N/A; putative formula: C22H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345720 SCANS=24181 58.986301 76.0 59.012501 229.0 61.0504 72.0 67.020599 73.0 70.4217 78.0 71.012497 332.0 71.665497 72.0 75.0075 171.0 79.932602 78.0 85.028099 359.0 87.007103 148.0 91.528 83.0 96.759399 75.0 99.007004 112.0 103.002098 108.0 105.919098 92.0 110.536301 74.0 112.5159 80.0 113.0233 609.0 117.0187 92.0 161.007904 81.0 236.240097 87.0 347.185699 130.0 347.223785 318.0 523.25647 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345721 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 178.9388 Da; putative annotation: N/A; putative formula: C2H2N3OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345721 SCANS=24182 57.033199 198.0 58.0285 144.0 59.012402 999.0 61.9869 373.0 68.994301 142.0 71.012299 552.0 72.991501 135.0 73.028099 226.0 75.007202 420.0 78.957603 141.0 85.028 901.0 87.007103 367.0 89.022903 254.0 94.028503 264.0 95.012398 206.0 99.0075 325.0 101.023003 124.0 113.022903 958.0 115.002197 168.0 119.033798 405.0 125.070702 347.0 127.049698 425.0 129.0177 143.0 133.049301 311.0 139.000702 126.0 145.060699 400.0 148.039398 300.0 151.006104 152.0 161.022995 166.0 161.044296 133.0 169.061005 203.0 178.993103 134.0 187.071503 827.0 202.992996 117.0 214.993103 111.0 216.988693 186.0 226.993195 123.0 228.989304 259.0 232.925003 113.0 238.993698 161.0 240.989105 189.0 252.989105 178.0 254.907196 501.0 254.986801 172.0 266.987213 230.0 272.997406 136.0 276.98999 128.0 278.986206 194.0 290.986389 113.0 314.874115 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345722 PEPMASS=335.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345722 SCANS=24183 50.029099 62.0 51.250702 54.0 56.6143 59.0 72.345001 56.0 78.957603 999.0 85.275803 78.0 88.596001 73.0 91.042198 63.0 96.9683 114.0 98.817398 73.0 105.293098 76.0 115.075897 84.0 115.099701 70.0 152.241196 72.0 152.9944 141.0 157.606293 78.0 171.005707 683.0 171.019302 99.0 192.302994 68.0 207.827606 89.0 243.026398 589.0 258.71051 73.0 335.075012 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345723 PEPMASS=378.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 229.0861 Da; putative annotation: N/A; putative formula: C10H16NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345723 SCANS=24184 58.029701 169.0 59.013802 673.0 69.034599 137.0 71.014 671.0 72.993202 391.0 73.029602 436.0 75.008904 238.0 78.959198 247.0 79.957497 130.0 80.965302 233.0 83.014 156.0 85.029602 416.0 86.024902 182.0 87.008904 530.0 89.024597 150.0 96.045601 201.0 96.960297 575.0 96.969704 130.0 97.029701 240.0 98.025002 203.0 98.061302 128.0 99.009003 223.0 100.040604 352.0 101.024597 203.0 108.045601 165.0 110.024803 381.0 110.061203 208.0 111.045303 135.0 112.040398 347.0 113.024498 323.0 124.040703 253.0 126.056198 188.0 128.035599 260.0 129.019608 155.0 131.035202 418.0 136.040695 160.0 136.076904 142.0 138.056107 267.0 140.035507 138.0 150.056396 172.0 154.051498 184.0 202.124207 155.0 215.706894 277.0 246.113693 187.0 247.109695 135.0 316.13089 133.0 334.094696 206.0 334.140686 272.0 378.086914 458.0 378.130798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345724 PEPMASS=644.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 483.1952 Da; putative annotation: N/A; putative formula: C19H33NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345724 SCANS=24185 71.011803 193.0 71.012398 260.0 71.013 202.0 73.027199 213.0 73.027802 327.0 73.028397 316.0 73.028999 195.0 87.0056 207.0 87.006401 389.0 87.007202 559.0 87.008003 497.0 87.008698 305.0 97.027298 179.0 97.028198 247.0 97.029099 204.0 101.021004 286.0 101.022003 538.0 101.022903 763.0 101.023903 655.0 101.024803 399.0 101.025803 159.0 143.034607 159.0 161.0401 323.0 161.042099 655.0 161.044006 999.0 161.045898 965.0 161.047897 610.0 161.049805 281.0 216.083206 212.0 216.086197 340.0 216.089294 332.0 216.0923 203.0 242.098404 260.0 242.102005 366.0 242.105606 320.0 242.109207 197.0 246.095505 184.0 246.099197 196.0 260.109802 214.0 260.1138 260.0 260.117798 191.0 362.1297 208.0 362.1362 444.0 362.1427 699.0 362.149292 712.0 362.155792 460.0 362.162415 221.0 524.185913 218.0 524.197327 314.0 524.208618 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345725 PEPMASS=296.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 118.0265 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-6-439-4-S_IR02__294:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345725 SCANS=24186 66.022598 118.0 95.356598 153.0 98.237999 132.0 101.909103 132.0 105.635597 131.0 117.8759 159.0 135.028397 233.0 178.049805 999.0 236.035202 391.0 240.028 195.0 252.066299 331.0 270.077515 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345726 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 18.0113 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC10:scan:6166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345726 SCANS=24187 217.070206 392.0 218.077805 360.0 294.062286 32.0 358.134796 328.0 359.142792 331.0 359.148804 527.0 359.151794 286.0 359.151794 437.0 359.151794 498.0 359.154785 999.0 359.742188 203.0 360.146088 408.0 360.909393 32.0 361.1297 321.0 361.325989 151.0 362.120697 38.0 362.516907 325.0 362.68631 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345727 PEPMASS=857.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 598.5022 Da; putative annotation: N/A; putative formula: C30H58N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_D_2_NEG_C18:scan:14070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345727 SCANS=24188 61.129601 70.0 63.599499 64.0 66.239998 70.0 78.958702 999.0 96.969704 177.0 151.335098 77.0 152.995697 411.0 156.127197 73.0 162.221497 69.0 168.043198 332.0 223.001801 179.0 238.624496 79.0 241.0121 921.0 242.015305 126.0 255.233597 941.0 256.237091 333.0 257.241394 112.0 259.022888 126.0 279.234314 173.0 283.264404 114.0 297.039612 101.0 303.234985 173.0 304.237213 247.0 305.248291 515.0 391.223206 105.0 392.225891 111.0 459.543091 75.0 553.271912 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345728 PEPMASS=439.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060059:scan:2676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345728 SCANS=24189 131.454407 11.0 131.482498 12.0 131.492294 16.0 131.507797 18.0 131.516693 12.0 131.523193 16.0 131.529694 14.0 344.125488 58.0 345.1297 10.0 359.148987 999.0 360.152405 181.0 423.074097 13.0 424.082489 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345729 PEPMASS=373.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305197 Harmol (delta mass: 176.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:5762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345729 SCANS=24190 127.053001 290.0 140.0513 128.0 143.034698 65.0 154.063599 201.0 183.0504 183.0 197.069 999.0 243.009796 128.0 367.038788 52.0 372.029205 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345730 PEPMASS=195.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.8643 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_G:scan:2297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345730 SCANS=24191 57.033001 22.0 59.012402 103.0 71.012299 46.0 71.0718 27.0 72.991501 11.0 75.007301 534.0 76.010597 16.0 85.027901 36.0 87.007202 59.0 89.022903 83.0 99.0075 41.0 101.023003 10.0 111.007401 17.0 116.927299 32.0 119.015503 23.0 129.018204 90.0 130.991394 430.0 131.9944 21.0 134.974197 81.0 141.017899 20.0 159.010803 24.0 159.028397 19.0 176.894501 167.0 176.967697 21.0 177.021698 68.0 177.039703 210.0 177.893402 56.0 178.042801 19.0 178.982895 46.0 194.905197 999.0 195.0504 495.0 195.138702 53.0 195.905197 431.0 196.053696 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345731 PEPMASS=514.708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 321.6724 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC3:scan:7710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345731 SCANS=24192 59.374401 79.0 71.012299 192.0 72.991699 430.0 75.007202 356.0 85.027901 369.0 101.021896 112.0 103.001999 132.0 113.023003 999.0 116.911697 82.0 116.981697 98.0 148.724197 80.0 156.727295 94.0 161.179001 88.0 174.909897 85.0 175.024002 220.0 193.0336 186.0 196.281799 82.0 226.478104 93.0 286.478088 96.0 351.651306 93.0 406.85849 95.0 493.439392 89.0 498.156708 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345732 PEPMASS=385.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 192.1511 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:164_p6_0min_VC_UR_Claudia_r1_DDA_NEG:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345732 SCANS=24193 96.574699 52.0 113.024399 327.0 120.252701 151.0 129.095306 55.0 129.138 100.0 129.145996 83.0 129.161896 98.0 129.176804 78.0 129.189499 72.0 129.197296 52.0 129.201294 50.0 129.2258 107.0 129.234299 52.0 129.268097 85.0 131.035095 120.0 143.110794 118.0 157.014404 72.0 157.064606 68.0 162.837402 52.0 168.294693 83.0 175.024399 250.0 191.871094 136.0 192.893097 71.0 192.907593 142.0 192.940399 86.0 192.960495 104.0 192.9897 88.0 193.0354 999.0 193.097794 49.0 193.117996 110.0 193.194794 75.0 199.731995 74.0 200.601501 151.0 207.770203 91.0 209.1185 51.0 239.674606 114.0 262.961487 120.0 280.962799 51.0 283.851715 250.0 307.846985 58.0 318.835297 58.0 318.912506 57.0 319.020386 107.0 341.365112 74.0 341.421692 341.0 341.467804 85.0 343.457703 133.0 343.645508 58.0 349.131897 65.0 367.176514 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345733 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Xylose - 40.0 eV (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D11:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345733 SCANS=24194 51.744499 93.0 55.898399 103.0 57.033699 169.0 59.0131 948.0 60.451199 94.0 60.667301 108.0 63.823299 112.0 71.013298 193.0 73.028801 205.0 76.927101 114.0 81.045303 178.0 83.013496 167.0 83.049896 216.0 85.029198 367.0 87.044502 145.0 97.029503 200.0 97.066002 208.0 99.044601 151.0 101.0243 159.0 115.524902 117.0 123.081497 121.0 129.055695 202.0 137.024796 245.0 137.096802 224.0 199.134995 116.0 225.113495 185.0 243.123901 254.0 287.118195 217.0 287.151001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345734 PEPMASS=647.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.114 Da; putative annotation: N/A; putative formula: C21H30N2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_166_EF6-RtExud-NH4-Nfree-w5-12h_1__089:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345734 SCANS=24195 57.0336 304.0 59.013 372.0 71.013 94.0 75.968697 46.0 80.674202 44.0 99.044899 395.0 101.0242 301.0 113.023697 94.0 125.024002 497.0 141.520996 55.0 143.034302 73.0 149.803299 48.0 155.178406 42.0 161.044998 637.0 173.171097 50.0 263.076691 194.0 305.088196 371.0 306.050903 49.0 310.370911 51.0 323.0961 410.0 341.059113 71.0 365.10791 237.0 426.421997 54.0 430.476013 50.0 516.825073 50.0 611.181274 76.0 647.158813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345735 PEPMASS=268.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 72.0296 Da; putative annotation: N/A; putative formula: C2H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:8810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345735 SCANS=24196 89.024002 191.0 93.037102 83.0 94.039101 48.0 104.028801 38.0 105.027702 38.0 107.036499 51.0 107.049301 13.0 109.017998 64.0 110.024597 26.0 120.056602 13.0 121.028503 417.0 122.031601 419.0 135.043198 256.0 136.034805 43.0 136.050598 555.0 137.054794 891.0 152.082794 60.0 162.0345 62.0 180.106201 66.0 195.062698 377.0 195.443802 69.0 196.065704 999.0 196.090607 17.0 206.113495 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345736 PEPMASS=367.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 130.0788 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345736 SCANS=24197 51.542301 255.0 57.033699 856.0 59.012699 999.0 60.708401 300.0 71.012299 354.0 72.991798 605.0 73.028702 425.0 79.820396 300.0 83.049698 442.0 85.028 445.0 87.008499 361.0 96.958801 330.0 97.065498 308.0 109.065201 417.0 125.059097 368.0 135.080902 604.0 138.056198 284.0 140.379807 255.0 147.081406 319.0 149.058304 385.0 161.0979 473.0 191.105103 585.0 191.143402 337.0 199.112305 477.0 217.125107 612.0 233.116501 384.0 235.135498 431.0 261.010315 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345737 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 176.0111 Da; putative annotation: N/A; putative formula: C9H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345737 SCANS=24198 57.0336 191.0 59.012901 449.0 71.012901 389.0 72.992104 411.0 73.028397 195.0 75.007698 458.0 80.915901 90.0 81.0336 104.0 83.013 108.0 83.049004 90.0 85.028503 539.0 87.007599 472.0 89.023598 158.0 97.028503 113.0 99.008003 196.0 99.044403 206.0 101.0233 278.0 103.002998 92.0 109.028801 101.0 110.974701 999.0 111.044296 158.0 113.023598 715.0 117.0186 93.0 121.064903 95.0 123.044403 101.0 125.023804 90.0 127.039299 97.0 129.018295 264.0 135.080994 119.0 149.096603 120.0 161.044998 94.0 175.024597 114.0 175.076202 113.0 175.112503 224.0 177.091904 116.0 179.056 279.0 191.108002 140.0 193.071198 294.0 193.123398 93.0 201.091995 105.0 219.102097 244.0 219.6931 307.0 237.113907 167.0 263.094604 158.0 281.102997 187.0 307.122711 90.0 325.094086 360.0 325.131989 132.0 369.089111 565.0 369.116089 667.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345738 PEPMASS=266.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 117.0789 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345738 SCANS=24199 59.012798 240.0 71.012703 26.0 83.012802 44.0 89.0233 42.0 100.0392 23.0 101.023399 144.0 113.0233 44.0 119.033997 22.0 131.033997 53.0 149.044693 999.0 221.8815 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345739 PEPMASS=383.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 88.008 Da; putative annotation: N/A; putative formula: C3H5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:2:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345739 SCANS=24200 55.141399 227.0 55.846001 211.0 59.472698 222.0 63.985298 205.0 74.134903 255.0 80.806503 239.0 83.070099 234.0 88.584099 269.0 146.081497 364.0 207.067505 275.0 246.030807 249.0 277.123505 999.0 371.171295 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345740 PEPMASS=385.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1268 Da; putative annotation: N/A; putative formula: C14H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_B8_528:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345740 SCANS=24201 57.125999 96.0 59.0131 999.0 61.028801 288.0 71.013199 291.0 73.0289 139.0 81.419502 111.0 86.210503 113.0 87.407501 106.0 97.029198 351.0 100.250198 107.0 105.055496 245.0 109.029503 456.0 114.032204 218.0 115.039803 286.0 116.934196 117.0 125.7286 109.0 127.040199 385.0 129.312698 121.0 145.050095 441.0 149.081894 165.0 171.329605 126.0 194.477798 131.0 223.494003 133.0 277.128998 517.0 287.359314 147.0 290.58551 109.0 365.181702 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345741 PEPMASS=250.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALSOLINOL (delta mass: 72.0219 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_19:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345741 SCANS=24202 53.186501 97.0 58.368401 105.0 63.492401 100.0 72.312103 118.0 76.168602 113.0 98.452003 108.0 99.552002 119.0 100.475502 98.0 108.669998 108.0 118.669403 117.0 121.4935 96.0 124.069397 129.0 149.070206 125.0 150.046799 119.0 154.610107 115.0 161.6185 102.0 164.063004 211.0 165.916199 107.0 170.643799 135.0 174.458893 95.0 175.8517 115.0 177.757202 122.0 178.078506 904.0 186.986801 101.0 191.447403 114.0 194.096695 999.0 203.920197 113.0 222.102295 717.0 234.081802 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345742 PEPMASS=413.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2''-O-Methylmitorubrin (delta mass: 17.9957 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345742 SCANS=24203 150.824997 11.0 193.1521 14.0 195.043594 13.0 200.992004 16.0 209.160095 13.0 219.173294 17.0 225.248306 28.0 231.113693 16.0 234.154694 11.0 235.284698 11.0 236.987305 25.0 245.153107 35.0 251.227798 18.0 257.221405 10.0 263.150604 86.0 271.079895 24.0 281.114899 61.0 287.23999 11.0 289.077209 48.0 293.072113 14.0 294.990112 11.0 307.077209 181.0 320.955688 11.0 323.008087 13.0 325.144989 221.0 331.166199 19.0 332.942291 73.0 333.461487 22.0 337.077301 38.0 341.294189 14.0 349.096313 17.0 350.122192 35.0 351.044586 348.0 353.157104 14.0 365.268494 11.0 367.184204 48.0 368.183899 41.0 369.121887 806.0 370.03421 17.0 377.053009 83.0 381.0737 66.0 394.009888 31.0 395.112701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345743 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 88.0165 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345743 SCANS=24204 56.429199 94.0 57.034 106.0 57.379299 84.0 59.013302 243.0 63.132599 78.0 71.013496 229.0 72.992798 202.0 73.029404 101.0 85.0289 321.0 87.008904 200.0 89.023903 999.0 99.008102 100.0 113.023804 509.0 129.018494 186.0 146.454605 142.0 146.476303 174.0 146.486603 176.0 170.710007 92.0 177.509094 91.0 189.7733 99.0 195.050507 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345744 PEPMASS=229.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345744 SCANS=24205 80.916496 26.0 93.034302 20.0 96.959801 24.0 108.021301 74.0 109.029099 999.0 141.070206 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345745 PEPMASS=653.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 312.2322 Da; putative annotation: FA 18:1+3O; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:3667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345745 SCANS=24206 54.224499 35.0 55.9534 37.0 59.012402 75.0 71.012604 97.0 79.0355 39.0 81.410797 48.0 86.865402 38.0 87.735703 41.0 89.0233 62.0 92.660896 355.0 95.012497 49.0 99.043297 55.0 101.022598 170.0 104.060303 39.0 113.023201 440.0 119.033897 49.0 161.0448 104.0 171.102707 209.0 199.134293 66.0 201.113098 52.0 223.814896 53.0 253.144394 76.0 261.416992 49.0 311.222595 51.0 329.235992 999.0 371.244507 94.0 423.272491 92.0 487.239288 241.0 488.240509 84.0 491.283295 174.0 492.421295 45.0 533.304382 406.0 542.674988 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345746 PEPMASS=1077.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 898.4838 Da; putative annotation: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C46H74O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345746 SCANS=24207 80.189102 74.0 82.576401 92.0 85.028503 297.0 89.023499 587.0 95.012604 187.0 96.959602 102.0 101.023499 626.0 113.023399 999.0 114.0271 113.0 119.033401 110.0 124.015701 405.0 125.023499 116.0 125.9618 79.0 137.888794 79.0 143.034195 194.0 161.044998 619.0 164.381104 89.0 172.297806 95.0 179.056305 108.0 209.084503 238.0 259.689514 86.0 303.16571 299.0 415.324097 234.0 416.327911 295.0 417.32901 174.0 501.964813 108.0 523.346191 159.0 524.345581 222.0 525.350281 330.0 541.352783 537.0 542.359985 735.0 543.361572 812.0 561.367493 131.0 620.390198 104.0 620.495728 86.0 705.414917 142.0 711.424072 110.0 867.481384 224.0 869.486572 158.0 872.450989 126.0 873.477417 395.0 1035.51416 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345747 PEPMASS=950.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 789.4302 Da; putative annotation: N/A; putative formula: C42H63NO13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345747 SCANS=24208 67.084297 30.0 70.342697 34.0 71.012398 361.0 72.991501 31.0 73.028099 87.0 77.116798 33.0 85.028198 282.0 87.007103 64.0 89.023102 177.0 97.005997 70.0 98.304802 29.0 99.007202 46.0 99.044098 42.0 101.023003 305.0 101.059303 150.0 103.038597 61.0 113.023201 212.0 115.038803 50.0 119.033501 67.0 119.3424 35.0 124.015297 133.0 125.022903 104.0 127.038803 124.0 143.033707 72.0 145.049393 92.0 159.029099 50.0 161.044403 266.0 163.059692 37.0 191.054901 79.0 218.431 33.0 275.048798 29.0 366.225098 30.0 408.289215 37.0 516.312073 61.0 552.333191 70.0 570.342224 360.0 680.379211 64.0 698.39679 87.0 716.400879 281.0 758.413086 121.0 830.429321 170.0 848.442017 171.0 890.453674 404.0 904.50238 143.0 933.322021 33.0 950.476318 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345748 PEPMASS=221.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:3829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345748 SCANS=24209 71.128197 35.0 108.019798 62.0 119.7071 40.0 132.019897 71.0 135.007202 60.0 141.895004 33.0 147.0439 999.0 148.014404 54.0 177.055603 42.0 191.034698 201.0 221.044693 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345749 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 180.0787 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5E_neg:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345749 SCANS=24210 50.5396 106.0 53.290199 93.0 57.033699 119.0 59.012699 500.0 68.994698 142.0 69.243698 99.0 71.012802 252.0 73.028503 286.0 81.033203 116.0 85.028297 226.0 87.043999 96.0 101.023201 291.0 103.038696 132.0 112.984398 167.0 114.147202 96.0 131.011597 99.0 145.195999 138.0 159.042404 115.0 163.060806 428.0 218.484497 214.0 218.509094 221.0 221.116898 206.0 237.148697 301.0 281.140411 999.0 282.141693 128.0 297.134186 389.0 303.290985 158.0 307.112213 101.0 307.156891 101.0 325.128113 285.0 343.138885 367.0 343.212708 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345750 PEPMASS=919.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 770.25 Da; putative annotation: N/A; putative formula: C54H42O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345750 SCANS=24211 71.012802 607.0 80.038002 427.0 89.023499 808.0 90.255798 468.0 92.129402 412.0 95.299698 447.0 101.023598 671.0 101.714897 473.0 119.034103 468.0 128.034393 999.0 131.034805 478.0 161.044006 586.0 306.194397 724.0 400.412811 524.0 433.131897 483.0 487.862793 519.0 513.796387 533.0 892.613525 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345751 PEPMASS=698.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 357.1308 Da; putative annotation: N/A; putative formula: C12H28N3O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345751 SCANS=24212 59.015301 122.0 89.024399 142.0 96.968498 122.0 99.002403 122.0 105.017197 122.0 113.024902 122.0 119.031197 142.0 141.0224 122.0 161.039093 425.0 179.052994 567.0 248.517593 122.0 265.079712 122.0 277.064697 122.0 296.063507 122.0 311.082214 122.0 337.044098 142.0 341.101807 142.0 354.068207 122.0 355.084412 425.0 356.123291 999.0 358.101898 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345752 PEPMASS=509.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 330.2037 Da; putative annotation: N/A; putative formula: C17H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:11646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345752 SCANS=24213 50.7187 146.0 55.946602 144.0 56.372002 138.0 59.013199 258.0 62.961102 147.0 67.335503 171.0 68.506203 159.0 70.201401 155.0 71.013298 756.0 72.992599 244.0 73.029099 283.0 83.013397 190.0 85.029198 292.0 87.8722 164.0 89.0242 494.0 91.212997 188.0 91.914398 302.0 92.4916 178.0 96.5634 186.0 97.0298 202.0 97.532997 180.0 100.366997 186.0 101.024399 999.0 102.293503 193.0 104.377403 194.0 112.985497 281.0 113.024696 279.0 121.274597 204.0 158.609497 212.0 161.045303 222.0 169.013397 196.0 176.993301 169.0 195.501099 208.0 228.558105 208.0 285.643585 204.0 294.020691 194.0 317.196686 864.0 414.049896 208.0 463.254211 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345753 PEPMASS=389.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 217.0753 Da; putative annotation: N/A; putative formula: C13H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:19_b2t2_wt:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345753 SCANS=24214 65.042198 29.0 72.277702 27.0 73.2453 27.0 145.065002 51.0 157.052704 167.0 171.068604 634.0 171.084396 56.0 172.076294 999.0 172.093002 58.0 173.424698 27.0 184.075897 44.0 186.056 56.0 227.120102 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345754 PEPMASS=495.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 316.2772 Da; putative annotation: N/A; putative formula: C22H36O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345754 SCANS=24215 50.834 211.0 53.0844 208.0 57.033798 414.0 59.0131 999.0 62.074799 235.0 71.013298 560.0 73.028999 746.0 74.487503 261.0 75.044601 262.0 78.958603 545.0 85.029099 493.0 89.0243 403.0 96.9599 923.0 109.029701 359.0 112.985802 376.0 115.039902 409.0 120.1595 253.0 125.024696 266.0 130.087494 303.0 137.024002 276.0 137.593307 275.0 150.369995 318.0 161.045593 614.0 162.590698 270.0 163.377396 271.0 175.038803 271.0 177.591995 272.0 181.123795 515.0 250.486206 279.0 251.206299 267.0 277.006409 269.0 282.963715 300.0 303.625885 282.0 307.005798 253.0 314.450806 283.0 329.772095 287.0 495.259705 441.0 495.332611 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345755 PEPMASS=515.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 174.0158 Da; putative annotation: N/A; putative formula: C10H8O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_51_Col_Amb_6h_5ul_ddms2:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345755 SCANS=24216 50.036598 193.0 50.7855 203.0 52.332802 166.0 53.1007 167.0 55.944 159.0 58.207901 197.0 59.012798 755.0 63.424999 176.0 66.406097 232.0 66.948997 194.0 69.622101 173.0 71.012802 316.0 81.812798 194.0 82.690697 202.0 84.175201 169.0 89.023201 452.0 100.392197 206.0 106.664101 157.0 119.013199 185.0 119.033699 394.0 123.447502 194.0 137.987198 220.0 140.780197 188.0 142.997192 229.0 149.822998 188.0 158.460495 179.0 164.824493 181.0 165.595596 208.0 206.307404 180.0 216.399902 999.0 218.355301 207.0 218.695602 178.0 241.661697 225.0 242.016098 183.0 257.109589 223.0 270.642487 185.0 293.203186 221.0 293.998199 194.0 331.983612 176.0 341.108307 315.0 423.413605 186.0 448.532196 226.0 493.414001 190.0 494.770203 207.0 507.610504 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345756 PEPMASS=519.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 58.0427 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_2:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345756 SCANS=24217 57.0336 551.0 59.012798 981.0 71.012802 263.0 72.992203 710.0 73.028397 440.0 80.963997 403.0 83.049004 309.0 85.028297 624.0 87.007797 717.0 87.044098 312.0 95.049202 362.0 96.959 475.0 97.064301 299.0 99.044197 500.0 107.049103 304.0 109.064796 462.0 111.043999 478.0 113.023102 450.0 116.927399 467.0 121.064903 372.0 123.044098 473.0 123.080803 351.0 125.060303 412.0 126.904099 294.0 127.039398 249.0 135.044296 256.0 135.080597 470.0 137.059998 461.0 139.039307 385.0 139.075302 383.0 147.080093 261.0 149.060394 436.0 151.075302 554.0 153.054901 264.0 153.091507 319.0 161.059998 250.0 161.096695 243.0 163.075897 373.0 165.054901 279.0 165.091599 255.0 167.070496 354.0 177.054993 272.0 177.092407 324.0 179.070694 289.0 179.106995 257.0 189.092102 348.0 191.107498 278.0 203.107605 317.0 249.114502 244.0 519.22522 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345757 PEPMASS=378.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 187.0244 Da; putative annotation: N/A; putative formula: C6HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345757 SCANS=24218 59.013 132.0 71.0131 181.0 73.028801 48.0 75.008102 62.0 78.958397 152.0 85.028999 141.0 87.008102 66.0 89.023903 280.0 95.013496 18.0 96.959801 191.0 96.969299 40.0 99.0084 46.0 101.024101 256.0 102.027496 23.0 102.055702 86.0 103.059097 29.0 110.9851 487.0 111.988297 20.0 112.989502 20.0 113.0243 349.0 118.050797 323.0 119.034698 93.0 129.019196 28.0 131.034698 46.0 143.034897 57.0 149.045502 38.0 152.995895 38.0 161.045395 102.0 165.040207 114.0 167.044693 23.0 175.024597 21.0 179.056 193.0 185.021805 999.0 186.025101 96.0 187.026398 28.0 190.071899 73.0 191.019699 23.0 191.055893 530.0 192.059601 58.0 197.307999 18.0 217.053299 30.0 221.066696 43.0 249.061203 25.0 267.071991 569.0 268.0755 36.0 280.103088 22.0 289.073212 30.0 291.881897 18.0 341.108612 19.0 343.124115 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345758 PEPMASS=481.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 244.111 Da; putative annotation: N/A; putative formula: C16H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345758 SCANS=24219 57.033501 325.0 59.012798 744.0 69.0336 238.0 71.012802 421.0 72.992203 670.0 73.028503 897.0 75.007896 626.0 78.917999 202.0 83.0495 234.0 85.028397 655.0 87.007797 530.0 87.043999 243.0 95.0494 296.0 97.028503 315.0 98.023598 187.0 99.007599 336.0 99.044197 272.0 101.023499 425.0 107.049301 232.0 111.043999 183.0 113.023102 668.0 113.060204 256.0 116.928001 199.0 121.064697 178.0 123.044701 451.0 125.023003 296.0 125.059601 194.0 127.039597 265.0 135.0802 210.0 137.060303 390.0 138.055695 226.0 139.039993 207.0 141.055099 235.0 149.060104 186.0 151.039902 201.0 160.841705 185.0 161.059601 264.0 163.075302 294.0 165.054901 196.0 201.091599 226.0 225.808197 205.0 243.1035 223.0 250.119202 262.0 271.133911 178.0 356.916412 190.0 393.153503 184.0 435.162201 302.0 437.17749 232.0 449.148285 236.0 481.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345759 PEPMASS=495.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 346.1241 Da; putative annotation: N/A; putative formula: C19H22O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:4176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345759 SCANS=24220 59.012501 74.0 64.039398 29.0 66.084198 28.0 66.122803 28.0 66.558899 28.0 66.794701 35.0 68.1679 27.0 71.012299 88.0 89.023003 262.0 101.023102 133.0 104.994598 29.0 113.022903 63.0 119.033798 76.0 149.044403 460.0 323.134888 541.0 345.114502 43.0 495.170013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345760 PEPMASS=699.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 340.1643 Da; putative annotation: N/A; putative formula: C17H28N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345760 SCANS=24221 83.048599 30.0 97.064301 212.0 104.812798 12.0 122.059601 156.0 139.0625 157.0 154.086197 45.0 164.069794 15.0 171.397903 10.0 215.070602 16.0 219.125504 14.0 229.050003 49.0 234.149307 14.0 243.065704 26.0 244.074097 18.0 249.089493 12.0 265.087097 13.0 271.098389 16.0 281.116302 16.0 299.161285 12.0 309.113586 40.0 315.12381 12.0 317.136688 13.0 327.123108 57.0 329.104309 22.0 331.156189 16.0 341.139099 42.0 342.13501 18.0 344.121399 16.0 348.181885 13.0 358.167603 43.0 359.150085 999.0 376.176392 71.0 439.212097 60.0 443.208099 16.0 457.223999 78.0 475.860291 13.0 514.247498 18.0 612.317688 177.0 656.282776 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345761 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G1:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345761 SCANS=24222 50.953899 129.0 56.664001 127.0 59.013199 351.0 71.013298 291.0 76.903503 168.0 78.750099 151.0 89.024101 999.0 98.879097 161.0 101.024696 221.0 125.024696 530.0 131.035904 247.0 199.0625 302.0 293.088409 388.0 298.044708 173.0 364.79599 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345762 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.1726 Da; putative annotation: N/A; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345762 SCANS=24223 55.0182 23.0 57.033901 999.0 58.005299 18.0 59.013199 806.0 71.0093 17.0 71.013298 352.0 72.9925 33.0 73.0289 76.0 81.034103 24.0 83.013702 61.0 85.029099 162.0 86.000702 11.0 87.0084 17.0 89.0242 57.0 95.013603 33.0 99.008797 47.0 99.045097 778.0 101.024399 411.0 107.050301 13.0 110.1045 11.0 113.0243 129.0 117.034203 25.0 123.044998 12.0 125.024399 307.0 132.021698 13.0 133.029404 360.0 135.045197 216.0 143.034805 38.0 145.029297 33.0 149.060806 11.0 151.0616 21.0 161.024399 944.0 161.043503 49.0 177.055603 29.0 179.0354 58.0 198.198303 11.0 221.046204 17.0 243.725296 11.0 251.056305 11.0 281.066711 16.0 309.497192 11.0 331.176086 218.0 373.186493 100.0 377.162811 12.0 413.217102 21.0 415.161713 16.0 431.134186 14.0 439.160889 28.0 475.144409 602.0 475.217804 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345763 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 210.0896 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345763 SCANS=24224 57.0336 302.0 59.012798 688.0 71.012802 350.0 72.992104 791.0 73.028503 749.0 75.007599 431.0 85.028397 503.0 87.0075 786.0 87.0438 255.0 95.049004 356.0 97.028503 449.0 99.007797 226.0 99.044098 318.0 101.0233 467.0 109.028 229.0 111.007401 258.0 111.044098 411.0 113.023399 304.0 113.060303 289.0 115.038902 271.0 121.065002 285.0 123.044098 338.0 125.023499 240.0 125.059799 296.0 127.038597 233.0 135.043701 218.0 135.080505 286.0 137.059601 486.0 139.038803 353.0 141.054993 236.0 149.059799 272.0 149.096405 234.0 151.0392 232.0 151.074997 247.0 153.054901 231.0 163.076096 334.0 165.054596 335.0 165.090897 234.0 175.075394 235.0 177.056198 261.0 207.101303 250.0 209.080902 293.0 219.0979 999.0 219.123795 278.0 303.157715 266.0 343.157898 239.0 351.146606 299.0 369.113495 217.0 387.12381 953.0 387.161987 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345764 PEPMASS=565.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 414.19 Da; putative annotation: N/A; putative formula: C31H27O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345764 SCANS=24225 56.239399 40.0 57.033001 36.0 59.012299 336.0 64.3601 35.0 71.012199 126.0 89.023003 228.0 99.043701 60.0 101.022903 100.0 113.022598 45.0 117.237297 55.0 121.027901 121.0 131.033493 52.0 133.049393 527.0 149.044495 61.0 165.128693 59.0 174.360001 46.0 181.050797 58.0 196.306396 49.0 207.138794 105.0 209.117493 204.0 216.036896 54.0 225.1492 106.0 233.0793 50.0 269.139801 999.0 389.160614 139.0 531.615173 43.0 565.253723 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345765 PEPMASS=653.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 312.2299 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:11365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345765 SCANS=24226 53.728802 144.0 56.913399 132.0 59.0131 502.0 71.013199 653.0 73.103104 170.0 73.189003 139.0 74.121201 155.0 82.393402 137.0 87.489502 162.0 89.024002 484.0 97.028999 189.0 97.0905 150.0 101.024101 591.0 112.985497 510.0 113.0242 436.0 125.024498 317.0 134.501099 165.0 137.929703 151.0 149.0271 211.0 162.565399 173.0 168.7677 163.0 169.014496 205.0 171.102493 999.0 174.955597 189.0 179.904007 171.0 181.123093 347.0 192.283295 193.0 196.226395 192.0 200.162903 189.0 211.134293 388.0 229.144897 281.0 241.705704 182.0 242.910202 172.0 315.962799 182.0 329.233795 744.0 330.23761 254.0 342.849487 215.0 374.481598 175.0 389.8862 173.0 400.8703 176.0 460.779785 206.0 487.256195 179.0 488.226105 192.0 540.124878 199.0 543.15332 207.0 604.908508 208.0 632.615112 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345766 PEPMASS=349.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 156.1148 Da; putative annotation: N/A; putative formula: C9H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:4407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345766 SCANS=24227 59.012798 31.0 61.987099 18.0 71.012703 78.0 72.991898 26.0 75.007599 205.0 80.963997 17.0 85.028397 133.0 87.007698 46.0 87.284897 11.0 89.023003 11.0 95.012604 20.0 99.007698 45.0 103.002296 14.0 111.007301 15.0 112.984497 37.0 113.0233 227.0 115.0019 21.0 117.017998 17.0 129.018402 24.0 155.106705 10.0 157.012894 31.0 173.117203 319.0 174.1203 18.0 175.023499 52.0 215.128006 55.0 269.045288 13.0 287.149506 59.0 289.12851 19.0 305.161713 21.0 331.138397 24.0 349.113586 33.0 349.149597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345767 PEPMASS=496.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 317.1833 Da; putative annotation: N/A; putative formula: C15H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C12:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345767 SCANS=24228 52.292801 666.0 53.2957 647.0 59.013 871.0 60.941502 635.0 63.9011 612.0 68.422501 616.0 71.013496 615.0 89.023903 773.0 91.917702 894.0 101.0243 999.0 101.428703 604.0 113.024498 850.0 161.0457 709.0 175.2556 673.0 189.066406 607.0 220.059799 679.0 241.623795 657.0 247.909393 682.0 302.912415 635.0 329.997009 635.0 432.7966 726.0 453.238892 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345768 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FUCOSE (delta mass: 84.0572 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H11:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345768 SCANS=24229 55.644798 281.0 59.0131 999.0 63.268002 235.0 68.506699 233.0 73.002403 234.0 83.049698 249.0 87.212502 247.0 87.878403 240.0 93.821899 228.0 100.791603 236.0 111.081703 966.0 123.081902 296.0 141.092194 410.0 143.071198 469.0 155.088898 278.0 173.081894 902.0 213.289307 257.0 221.980301 265.0 247.119293 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345769 PEPMASS=413.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 234.0387 Da; putative annotation: N/A; putative formula: C9H6N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:5103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345769 SCANS=24230 59.009899 666.0 71.009399 285.0 72.522598 285.0 72.9925 285.0 74.005798 285.0 81.030899 285.0 83.013901 285.0 86.743896 285.0 89.019096 999.0 97.066803 285.0 98.023102 285.0 101.024803 999.0 111.673798 285.0 119.035797 285.0 128.034698 285.0 128.906097 285.0 143.028793 666.0 152.044296 285.0 159.031998 285.0 161.041 999.0 185.083206 285.0 191.059601 285.0 233.079605 285.0 307.033112 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345770 PEPMASS=346.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) (delta mass: 34.0028 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:6334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345770 SCANS=24231 78.9571 999.0 79.9505 428.0 96.969101 999.0 98.588097 428.0 98.836601 428.0 134.034698 500.0 150.980606 428.0 153.592499 428.0 163.044998 428.0 172.034195 428.0 174.025208 428.0 180.115997 428.0 203.014099 428.0 210.113693 428.0 211.021301 500.0 221.145599 428.0 230.010605 428.0 231.047607 428.0 294.044098 428.0 297.587708 428.0 346.066589 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345771 PEPMASS=303.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 111.0685 Da; putative annotation: N/A; putative formula: C6H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3A:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345771 SCANS=24232 50.051601 27.0 54.587101 30.0 55.923901 32.0 56.115799 30.0 63.0686 27.0 73.148102 29.0 73.693802 28.0 80.461502 32.0 83.898804 29.0 85.618401 34.0 92.050102 47.0 100.564301 28.0 107.355003 28.0 110.060898 397.0 115.093597 31.0 120.451599 27.0 123.276497 28.0 148.033707 50.0 148.039993 999.0 149.047607 44.0 173.456696 67.0 184.504898 30.0 192.029495 116.0 192.884201 30.0 193.037598 116.0 204.912506 68.0 221.679001 31.0 259.108307 143.0 303.098389 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345772 PEPMASS=1247.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1068.5143 Da; putative annotation: N/A; putative formula: C59H72N8O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:4120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345772 SCANS=24233 87.007698 53.0 89.023399 248.0 95.012802 137.0 97.028397 71.0 101.023499 434.0 113.023399 886.0 113.032402 41.0 119.033997 43.0 124.015701 100.0 125.0233 182.0 131.033905 74.0 142.025894 31.0 143.034195 111.0 149.044403 45.0 161.0448 999.0 161.060394 42.0 179.055405 67.0 221.525497 87.0 298.8909 23.0 305.088898 28.0 323.098785 51.0 474.158997 26.0 490.150787 24.0 649.371216 27.0 818.579529 25.0 835.450073 53.0 979.483582 32.0 997.503113 183.0 1159.561768 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345773 PEPMASS=727.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 548.1863 Da; putative annotation: N/A; putative formula: C23H36N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4G:scan:4844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345773 SCANS=24234 54.3797 99.0 56.391998 101.0 59.145699 114.0 63.376099 97.0 63.413799 123.0 64.723 107.0 67.590202 94.0 71.013397 146.0 78.655899 99.0 79.7976 97.0 83.381302 102.0 84.898102 111.0 87.008301 173.0 89.024101 524.0 101.023804 247.0 107.384499 115.0 113.0242 170.0 120.404099 109.0 138.645401 124.0 143.033997 147.0 173.455795 259.0 173.4646 240.0 174.4104 111.0 179.055099 401.0 180.058701 126.0 194.297394 107.0 200.082397 122.0 216.589096 126.0 329.503204 113.0 383.118896 294.0 384.122314 297.0 385.12439 373.0 431.483093 129.0 453.995789 130.0 667.218201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345774 PEPMASS=771.562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 592.5063 Da; putative annotation: N/A; putative formula: C37H68O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096909_n:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345774 SCANS=24235 51.648701 103.0 53.722698 130.0 59.012299 307.0 62.6478 117.0 67.480904 106.0 71.012398 247.0 71.728996 123.0 89.022797 209.0 101.022903 361.0 101.844498 152.0 103.296501 163.0 109.173798 147.0 113.022697 175.0 149.360703 144.0 151.634399 138.0 161.044205 237.0 169.517197 143.0 201.832794 153.0 241.2164 999.0 249.803802 146.0 612.719177 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345775 PEPMASS=654.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 313.2379 Da; putative annotation: N/A; putative formula: C17H27N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:9461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345775 SCANS=24236 101.026802 48.0 171.102707 143.0 172.1064 25.0 181.121704 39.0 199.134201 27.0 229.145096 44.0 235.131699 44.0 241.138504 45.0 253.1371 61.0 253.1492 15.0 254.154404 31.0 271.161285 48.0 301.768585 50.0 313.169586 17.0 329.231812 702.0 330.238312 999.0 371.249512 304.0 372.250702 291.0 402.257812 280.0 431.270111 183.0 432.26709 513.0 491.283386 43.0 491.300293 224.0 492.272186 203.0 492.293091 583.0 533.292725 387.0 534.289185 194.0 534.311829 211.0 534.338989 67.0 576.3078 185.0 576.320618 115.0 594.328796 123.0 594.358093 70.0 608.198608 38.0 654.223877 78.0 654.254578 49.0 654.323975 293.0 654.35022 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345776 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 44.0781 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:1_Palsa_ext2:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345776 SCANS=24237 57.033401 533.0 59.012699 999.0 71.012604 453.0 72.991798 577.0 85.028198 563.0 87.007698 632.0 99.0681 371.0 109.270103 393.0 218.421906 354.0 224.8573 622.0 251.127197 442.0 286.916199 348.0 340.197296 342.0 351.142212 675.0 367.181396 346.0 369.065613 500.0 413.186401 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345777 PEPMASS=868.689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 689.633 Da; putative annotation: N/A; putative formula: C45H79N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345777 SCANS=24238 65.468803 83.0 71.012299 185.0 77.493797 89.0 81.308296 85.0 87.350098 84.0 89.022903 604.0 92.354401 201.0 101.022903 325.0 103.955002 78.0 107.7584 83.0 109.102203 83.0 113.022598 210.0 119.033203 323.0 161.043304 107.0 168.587006 84.0 179.054794 222.0 197.471893 88.0 375.390594 100.0 472.757111 93.0 791.508484 116.0 822.681885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345778 PEPMASS=347.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 172.1624 Da; putative annotation: N/A; putative formula: C14H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_076:scan:3948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345778 SCANS=24239 57.033298 813.0 59.0126 919.0 85.028503 370.0 96.958801 384.0 97.029404 201.0 114.810997 231.0 118.623199 223.0 121.065102 234.0 147.077499 225.0 163.843002 202.0 189.164001 270.0 217.157303 269.0 259.208191 504.0 285.182404 258.0 303.193115 999.0 347.179108 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345779 PEPMASS=401.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 224.0446 Da; putative annotation: N/A; putative formula: C10H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345779 SCANS=24240 55.335098 104.0 57.0331 110.0 58.946301 105.0 59.012501 254.0 60.725399 125.0 62.563202 130.0 63.4688 107.0 71.012398 353.0 75.007301 560.0 85.028 879.0 87.007004 594.0 99.266502 123.0 113.023102 482.0 159.0289 329.0 160.052094 141.0 160.645203 118.0 185.646194 122.0 188.046906 240.0 196.019394 141.0 202.062195 924.0 203.070404 999.0 257.042694 199.0 257.676086 165.0 322.12561 151.0 393.371887 134.0 401.085205 666.0 401.18219 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345780 PEPMASS=203.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 114.1044 Da; putative annotation: N/A; putative formula: C7H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2H_LPool_Neg:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345780 SCANS=24241 57.034302 32.0 59.013699 65.0 71.013802 381.0 71.050201 287.0 73.029404 28.0 73.065804 92.0 75.044998 23.0 85.029503 42.0 87.008698 271.0 89.024399 494.0 117.055801 13.0 129.055801 69.0 159.081802 16.0 203.051605 26.0 203.072495 45.0 203.128799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345781 PEPMASS=1085.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 892.4745 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.,22.beta.)-22-Hydroxy-25-oxoolean-12-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-.beta.-D-xylopyranosyl-(1->2)-.beta.-D-glucopyranosiduronic acid; putative formula: C47H72O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345781 SCANS=24242 103.000801 115.0 112.9841 89.0 113.0252 113.0 113.740898 58.0 114.095596 28.0 131.038101 81.0 132.037796 100.0 149.043503 78.0 193.035507 347.0 193.213898 45.0 193.615906 76.0 194.038193 73.0 339.120789 76.0 340.828491 30.0 341.838715 46.0 451.263092 60.0 533.166077 57.0 636.296997 52.0 650.36908 63.0 673.146423 33.0 711.177124 37.0 747.674683 28.0 768.478882 63.0 795.419189 61.0 795.607483 39.0 848.223572 30.0 909.443115 40.0 926.345886 39.0 954.443176 92.0 957.460999 37.0 970.836609 28.0 971.482605 145.0 972.485107 52.0 972.549072 48.0 973.056519 28.0 973.505188 70.0 974.831909 39.0 1038.019043 40.0 1045.000854 28.0 1047.144531 36.0 1073.515259 36.0 1084.515869 40.0 1084.613647 61.0 1084.924194 34.0 1085.067749 34.0 1085.390015 61.0 1085.482178 999.0 1085.569458 60.0 1085.621338 31.0 1085.785034 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345782 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-2-E008_IR002__161:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345782 SCANS=24243 53.5065 160.0 59.012199 383.0 59.0994 162.0 71.012199 999.0 72.607903 176.0 73.027603 319.0 75.386902 170.0 77.916603 177.0 85.027702 308.0 101.022797 322.0 117.532097 196.0 134.800797 197.0 167.612198 185.0 269.101105 230.0 309.873505 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345783 PEPMASS=203.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABITOL (delta mass: 52.0304 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345783 SCANS=24244 51.8605 94.0 52.1572 108.0 53.5853 96.0 54.1105 115.0 55.017502 438.0 57.0331 167.0 59.012501 614.0 66.4478 107.0 69.033302 227.0 71.012497 269.0 71.049301 105.0 71.465897 131.0 72.991798 261.0 73.028297 177.0 75.007401 157.0 81.033302 165.0 83.012398 295.0 83.048599 97.0 85.028198 327.0 95.049103 195.0 96.778603 113.0 97.028297 200.0 97.064598 311.0 99.007599 320.0 99.0439 488.0 101.022903 258.0 113.022499 111.0 113.059502 200.0 115.038498 484.0 123.043503 296.0 141.054703 227.0 141.090302 106.0 159.065094 243.0 159.101501 118.0 174.916702 183.0 185.044098 312.0 185.080994 266.0 192.927795 475.0 203.037994 129.0 203.054703 669.0 203.074493 180.0 203.091202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345784 PEPMASS=479.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 204.2234 Da; putative annotation: N/A; putative formula: C16H28O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN12b:scan:8723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345784 SCANS=24245 53.245399 41.0 59.0121 32.0 71.0121 36.0 75.007103 28.0 78.957397 50.0 79.955597 24.0 85.027802 17.0 89.022797 22.0 92.192703 38.0 95.950401 20.0 96.958504 772.0 99.079803 11.0 101.022797 25.0 110.983704 61.0 113.095497 15.0 129.017395 17.0 129.090393 51.0 138.969696 18.0 143.0336 12.0 150.968903 15.0 151.110901 13.0 152.994598 88.0 167.010406 48.0 168.980103 28.0 169.122101 23.0 171.1017 42.0 176.984695 12.0 177.0392 241.0 181.121994 43.0 183.137299 21.0 185.020706 99.0 185.118301 13.0 193.123398 15.0 194.996002 14.0 197.117203 115.0 199.132294 30.0 211.133102 152.0 213.007095 49.0 241.001602 18.0 245.042999 21.0 249.186096 13.0 256.996887 267.0 267.196594 251.0 275.201691 13.0 293.175415 115.0 293.211395 200.0 311.186096 117.0 311.221985 660.0 311.260712 14.0 479.194885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345785 PEPMASS=399.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345785 SCANS=24246 54.580601 172.0 57.0336 285.0 59.012798 504.0 67.659698 173.0 69.033501 172.0 71.013 373.0 72.991997 333.0 73.028198 239.0 77.392097 221.0 78.958 671.0 80.963799 222.0 85.028503 519.0 87.007698 349.0 88.653 202.0 89.023102 326.0 96.886398 185.0 96.969002 200.0 97.028099 208.0 101.0233 314.0 110.984703 203.0 111.043404 197.0 113.023399 625.0 115.038696 235.0 121.064903 264.0 125.023598 441.0 125.060699 211.0 127.038696 236.0 160.8405 427.0 162.838196 283.0 183.372604 183.0 213.124207 190.0 221.687897 686.0 237.079605 218.0 341.086792 268.0 353.144714 348.0 361.149811 222.0 363.114807 226.0 385.851196 253.0 399.13501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345786 PEPMASS=353.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 94.0929 Da; putative annotation: N/A; putative formula: C6H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH1-0803-NEG:scan:3643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345786 SCANS=24247 78.959702 102.0 96.9683 337.0 110.979599 40.0 110.983597 81.0 124.007896 53.0 221.057098 114.0 223.003998 286.0 241.020294 294.0 255.016907 31.0 255.029099 321.0 259.021301 185.0 273.035889 32.0 309.06131 101.0 334.996796 280.0 353.002411 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345787 PEPMASS=467.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 274.0846 Da; putative annotation: N/A; putative formula: C8H14N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345787 SCANS=24248 57.033699 240.0 59.012798 321.0 69.0336 186.0 71.012901 226.0 72.991997 658.0 73.028 336.0 75.0075 309.0 80.964302 254.0 83.468903 206.0 84.927002 186.0 85.028503 537.0 87.007599 720.0 89.253403 216.0 95.193703 171.0 96.959099 220.0 99.301399 181.0 101.023499 196.0 107.0494 276.0 109.028297 247.0 109.064598 244.0 111.044098 348.0 113.023399 200.0 124.039299 249.0 125.0243 192.0 137.059799 250.0 164.376801 233.0 196.341003 214.0 225.706299 405.0 259.132904 205.0 264.189392 201.0 291.093811 223.0 337.568695 204.0 423.1362 299.0 467.116608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345788 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 132.0583 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345788 SCANS=24249 50.541401 148.0 57.0336 398.0 59.012798 615.0 65.205902 146.0 68.541199 134.0 69.0336 258.0 70.851501 126.0 71.012901 365.0 72.992203 696.0 73.028503 652.0 75.007797 589.0 81.033699 188.0 83.013 226.0 83.049103 140.0 85.028503 368.0 87.007698 405.0 87.0439 158.0 93.033897 169.0 95.049301 188.0 97.028397 360.0 99.007698 228.0 99.044296 193.0 101.023399 426.0 111.043999 257.0 113.023003 330.0 115.038696 192.0 117.017899 185.0 121.065102 137.0 123.044197 329.0 125.023499 323.0 125.059303 303.0 129.018402 289.0 139.039795 236.0 141.055405 148.0 143.035294 183.0 149.060394 210.0 151.039703 183.0 153.054794 203.0 165.055496 239.0 170.824799 150.0 177.055405 188.0 194.435699 140.0 197.081406 168.0 218.633896 999.0 218.660706 354.0 219.103195 190.0 267.140686 150.0 301.143585 142.0 303.153107 328.0 394.748505 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345789 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 220.1105 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345789 SCANS=24250 57.0336 236.0 59.012901 867.0 71.012901 389.0 72.992203 833.0 73.028603 851.0 75.007698 684.0 81.033699 282.0 83.0494 218.0 85.028503 686.0 87.007698 820.0 87.044098 367.0 89.023598 271.0 95.0495 284.0 97.0289 692.0 99.044197 452.0 101.023804 406.0 107.0495 257.0 109.028801 363.0 111.0084 235.0 111.044601 461.0 113.023598 422.0 113.059998 313.0 115.038803 308.0 121.064003 339.0 123.044403 454.0 123.081001 214.0 125.023697 360.0 125.060097 364.0 127.0392 271.0 129.0186 224.0 135.081604 201.0 137.059799 331.0 139.038696 200.0 139.076004 202.0 149.060394 199.0 151.075897 267.0 153.054596 200.0 155.070694 257.0 163.075302 367.0 165.091904 233.0 191.072006 215.0 205.086807 214.0 209.079803 218.0 217.088104 218.0 219.102402 241.0 219.967606 999.0 259.133698 216.0 303.159485 234.0 335.151886 194.0 457.169312 921.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345790 PEPMASS=333.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 74.0327 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048163TP72_2Philic_P3b8_01_14241:scan:4039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345790 SCANS=24251 46.045601 58.0 55.0182 46.0 59.899101 53.0 74.418701 47.0 78.959198 943.0 96.711403 50.0 96.971199 108.0 99.057404 58.0 113.098801 47.0 120.020599 40.0 135.079605 67.0 136.935898 54.0 137.935699 36.0 139.007706 45.0 150.071503 45.0 152.994995 127.0 153.034698 35.0 154.000504 35.0 154.946594 112.0 155.9478 36.0 170.1073 57.0 171.004395 36.0 186.030807 46.0 198.901199 54.0 214.916794 62.0 216.916794 49.0 237.933395 52.0 240.949905 60.0 241.012299 211.0 244.939407 36.0 254.963898 36.0 256.963715 91.0 258.880615 37.0 259.024902 113.0 260.11499 45.0 260.884186 48.0 272.9552 40.0 283.548309 52.0 289.865997 61.0 292.890808 39.0 294.977203 36.0 314.874298 96.0 314.985199 39.0 316.872986 50.0 316.929504 40.0 330.999298 355.0 331.998291 61.0 332.846405 58.0 332.997986 87.0 333.059204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345791 PEPMASS=515.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 350.158 Da; putative annotation: N/A; putative formula: C18H27N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345791 SCANS=24252 50.413898 99.0 57.0336 157.0 59.012901 565.0 67.745796 99.0 71.013 338.0 72.992302 176.0 73.016098 107.0 73.028702 175.0 75.007896 999.0 85.028702 747.0 85.884003 118.0 87.007896 230.0 89.023598 246.0 96.959396 275.0 99.008102 234.0 99.044197 111.0 101.023697 203.0 107.044403 96.0 113.023399 399.0 115.039299 130.0 127.038696 222.0 129.018204 352.0 129.054901 214.0 157.050293 118.0 165.040207 234.0 177.076508 151.0 200.515198 119.0 209.8069 117.0 225.663605 177.0 289.129211 183.0 310.119507 118.0 425.166687 200.0 515.194397 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345792 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 334.1053 Da; putative annotation: N/A; putative formula: C17H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345792 SCANS=24253 57.033699 213.0 59.012901 490.0 71.012901 303.0 73.028503 488.0 75.007896 335.0 78.958 390.0 79.9561 335.0 80.964302 626.0 83.012802 216.0 85.028603 557.0 87.0075 476.0 87.044098 245.0 96.959198 247.0 97.028397 315.0 99.007896 473.0 99.044502 319.0 101.023697 366.0 107.0494 292.0 109.028297 268.0 110.974503 318.0 111.007896 327.0 111.044098 230.0 113.0233 312.0 113.059998 248.0 115.0392 226.0 116.927696 283.0 123.044403 366.0 129.018402 271.0 135.082001 230.0 139.039505 354.0 149.059799 287.0 161.059402 319.0 171.988602 207.0 179.071304 219.0 187.076904 265.0 191.070404 219.0 201.091904 309.0 213.091293 256.0 220.046295 786.0 220.072098 290.0 229.122894 260.0 259.135406 250.0 303.129486 226.0 347.116211 288.0 351.103394 213.0 423.169708 261.0 449.148987 295.0 467.156799 512.0 511.124115 972.0 511.178802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345793 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 150.0684 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345793 SCANS=24254 57.0336 232.0 59.012798 693.0 71.012703 282.0 72.991997 343.0 73.028503 574.0 75.007797 269.0 80.964104 215.0 83.0494 244.0 85.028503 771.0 87.0075 498.0 87.044098 251.0 95.049301 180.0 97.028297 357.0 97.064796 188.0 99.044403 531.0 101.023102 276.0 107.0495 175.0 109.028503 238.0 111.044197 470.0 113.023598 225.0 113.059303 198.0 121.064903 203.0 123.044403 487.0 123.080498 182.0 125.023903 277.0 125.059799 508.0 127.039001 222.0 137.060196 602.0 139.039307 218.0 139.075195 285.0 141.054596 277.0 149.059494 284.0 151.075302 313.0 153.055603 364.0 163.075897 287.0 165.055298 239.0 165.0914 235.0 167.070999 245.0 179.070999 267.0 193.086807 273.0 219.102402 210.0 220.647202 406.0 235.134903 210.0 237.112793 247.0 279.123688 555.0 297.0979 263.0 297.134613 999.0 343.094696 802.0 343.1427 885.0 343.178589 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345794 PEPMASS=263.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345794 SCANS=24255 54.295399 111.0 57.0336 264.0 59.012798 271.0 63.555401 102.0 64.152603 107.0 67.379601 115.0 71.012802 450.0 71.049202 260.0 72.991997 144.0 73.028397 999.0 75.0075 117.0 81.033897 149.0 83.048897 235.0 85.028801 247.0 87.007599 286.0 93.033203 109.0 95.013 155.0 99.044403 636.0 101.023499 251.0 106.888802 125.0 109.065102 151.0 111.044197 379.0 115.038597 132.0 129.018494 276.0 155.071594 253.0 161.477905 110.0 183.102707 174.0 219.844193 225.0 224.839905 265.0 225.698593 250.0 226.8797 165.0 231.086899 284.0 244.846497 404.0 244.888596 682.0 245.103104 270.0 262.856598 285.0 262.942291 180.0 263.111603 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345795 PEPMASS=425.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 234.1262 Da; putative annotation: N/A; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345795 SCANS=24256 57.0336 333.0 59.012901 576.0 71.012802 340.0 71.0495 208.0 72.992302 619.0 73.028503 632.0 75.007698 260.0 81.033203 194.0 83.013 246.0 83.0494 302.0 85.028702 347.0 87.007797 478.0 87.044098 249.0 95.049103 225.0 97.028603 318.0 99.044197 308.0 101.023598 218.0 107.049599 251.0 109.065102 242.0 111.0438 351.0 113.023598 223.0 115.039398 251.0 121.064796 210.0 123.043999 310.0 125.023003 210.0 125.059402 202.0 135.080399 266.0 137.059494 293.0 139.038895 220.0 151.039398 201.0 153.054993 214.0 177.091095 238.0 201.128006 190.0 203.107605 221.0 215.108002 215.0 218.980301 999.0 229.123093 227.0 233.117599 219.0 245.118393 197.0 259.132507 195.0 261.113098 232.0 273.112915 191.0 275.129395 264.0 277.1073 204.0 291.124115 278.0 303.129089 246.0 303.16449 201.0 393.160004 201.0 425.134613 768.0 425.203796 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345796 PEPMASS=325.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 164.1213 Da; putative annotation: N/A; putative formula: C11H16O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345796 SCANS=24257 51.185501 119.0 53.0658 114.0 59.013 508.0 59.618599 138.0 71.0131 262.0 73.029099 147.0 77.531601 125.0 85.029297 284.0 87.173203 141.0 87.405403 135.0 94.317001 126.0 101.0243 332.0 104.153603 121.0 124.331299 134.0 159.054092 147.0 161.045898 203.0 171.945404 142.0 254.628693 186.0 269.35199 162.0 305.159485 999.0 323.070312 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345797 PEPMASS=388.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 79.9547 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345797 SCANS=24258 87.008698 306.0 96.959 999.0 96.9702 73.0 109.030602 52.0 119.038002 54.0 142.048492 89.0 150.057404 30.0 168.987793 65.0 170.041397 195.0 243.863205 194.0 290.090698 690.0 388.048309 196.0 388.069489 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345798 PEPMASS=625.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 284.2298 Da; putative annotation: N/A; putative formula: C16H32N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_GE12_01_3051:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345798 SCANS=24259 101.025597 392.0 119.035103 225.0 143.028702 157.0 161.047806 288.0 163.062103 208.0 179.046997 199.0 179.065506 187.0 216.506104 47.0 255.230804 999.0 268.647003 65.0 268.855286 118.0 268.931 58.0 297.250793 132.0 323.101196 151.0 341.108307 502.0 481.980194 459.0 579.343018 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345799 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 23.0573 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A3:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345799 SCANS=24260 54.498199 282.0 54.555 308.0 59.013199 999.0 61.744202 290.0 62.750401 331.0 65.713402 326.0 69.945503 372.0 71.013298 802.0 82.284401 309.0 87.010399 416.0 89.0242 750.0 98.286499 341.0 100.566597 360.0 101.024498 447.0 113.024399 574.0 129.631699 355.0 153.092606 563.0 168.042404 374.0 199.170197 361.0 361.999207 458.0 382.134491 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345800 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 145.0816 Da; putative annotation: N/A; putative formula: C4H11N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086620:BIDMC-12-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:4424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345800 SCANS=24261 155.088501 463.0 166.086807 202.0 242.8853 138.0 250.4142 208.0 251.590103 557.0 266.115387 999.0 267.129913 235.0 275.261902 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345801 PEPMASS=1123.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 944.608 Da; putative annotation: N/A; putative formula: C64H76N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:3641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345801 SCANS=24262 83.012299 126.0 85.028 132.0 87.007301 181.0 89.022903 577.0 101.022903 631.0 113.023003 576.0 119.033798 97.0 125.023003 449.0 131.033295 195.0 138.493301 88.0 143.033707 173.0 159.737305 91.0 161.044205 305.0 166.6819 96.0 169.080093 90.0 179.054794 201.0 203.054901 180.0 235.081802 148.0 253.0923 176.0 255.232498 569.0 279.232513 999.0 295.447601 98.0 311.934204 93.0 313.091095 140.0 320.330688 91.0 379.124786 118.0 397.133392 470.0 415.146698 118.0 425.693298 95.0 541.17627 379.0 546.393372 98.0 559.187927 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345802 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 138.9439 Da; putative annotation: N/A; putative formula: CH5NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345802 SCANS=24263 57.0331 121.0 59.012501 756.0 61.987 95.0 69.033302 47.0 71.012398 490.0 72.991699 219.0 73.028198 214.0 75.007401 260.0 82.028397 56.0 83.012299 49.0 85.028099 999.0 85.033203 50.0 86.031403 40.0 87.002197 44.0 87.007301 522.0 87.0438 68.0 89.022903 228.0 95.012497 162.0 97.028198 57.0 99.007401 285.0 101.023102 172.0 103.002296 77.0 113.023102 817.0 115.002502 79.0 115.038803 86.0 117.017998 115.0 119.033798 53.0 124.015198 86.0 125.022797 82.0 126.018402 81.0 129.018005 82.0 133.049301 74.0 142.026093 98.0 143.033997 126.0 147.031204 53.0 148.039307 531.0 149.043396 79.0 151.005493 41.0 155.045105 53.0 159.028793 81.0 167.020096 51.0 191.055099 248.0 216.989105 56.0 232.924805 81.0 254.907104 220.0 255.906296 50.0 274.881195 49.0 314.872803 58.0 319.066986 158.0 324.072906 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345803 PEPMASS=495.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 200.0697 Da; putative annotation: N/A; putative formula: C10H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A3:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345803 SCANS=24264 53.950699 280.0 59.013302 490.0 89.024101 402.0 119.0354 468.0 189.093002 864.0 228.177902 381.0 295.13559 999.0 330.519501 361.0 352.33139 346.0 366.259186 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345804 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 61.0243 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345804 SCANS=24265 59.013199 999.0 60.016499 338.0 71.013298 51.0 72.016403 15.0 77.196899 12.0 82.469398 12.0 85.029297 34.0 86.032501 39.0 87.008499 165.0 88.011902 103.0 89.0242 13.0 91.852501 12.0 99.008797 51.0 100.012001 48.0 101.023804 14.0 102.027397 14.0 114.028198 17.0 117.019501 30.0 118.022697 29.0 126.027802 21.0 142.022507 17.0 161.045395 34.0 162.049103 133.0 179.056 279.0 180.059494 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345805 PEPMASS=283.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 107.9946 Da; putative annotation: N/A; putative formula: C4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060085:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345805 SCANS=24266 85.154099 119.0 95.099899 50.0 99.115799 14.0 103.073898 50.0 113.0131 999.0 156.884201 19.0 175.086502 666.0 196.018097 12.0 222.044296 16.0 238.145401 16.0 239.033798 53.0 240.117096 14.0 265.027588 91.0 266.127014 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345806 PEPMASS=288.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 109.0539 Da; putative annotation: N/A; putative formula: C6H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345806 SCANS=24267 53.6106 47.0 58.5597 44.0 58.649399 52.0 59.012402 251.0 61.133801 54.0 69.1586 49.0 71.012604 101.0 89.0233 114.0 92.661797 113.0 100.152802 55.0 101.023697 461.0 126.055 999.0 144.064896 66.0 151.012405 58.0 154.087601 277.0 174.955505 127.0 188.874695 62.0 198.077698 83.0 288.110901 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345807 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONOLACTONE (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:2906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345807 SCANS=24268 56.9986 190.0 59.016602 48.0 69.034798 105.0 73.030296 161.0 78.959297 280.0 85.028397 58.0 87.0084 264.0 96.9702 279.0 113.027901 268.0 117.027496 511.0 131.0354 468.0 175.024002 999.0 193.034698 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345808 PEPMASS=449.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 256.1837 Da; putative annotation: N/A; putative formula: C11H24N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_neg_1:scan:2729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345808 SCANS=24269 57.0336 465.0 59.012798 999.0 63.961498 198.0 71.013 275.0 71.0495 273.0 72.992203 381.0 73.028702 338.0 78.9179 187.0 79.956596 344.0 80.915802 249.0 80.964302 435.0 83.0494 236.0 85.028603 385.0 87.007698 532.0 87.044296 290.0 95.049103 187.0 96.959297 418.0 97.028801 264.0 97.065002 305.0 99.044296 375.0 99.924896 239.0 109.065102 309.0 111.044601 402.0 111.0811 185.0 113.023499 252.0 113.059402 265.0 115.919601 240.0 116.9282 225.0 121.0653 315.0 123.044403 245.0 125.023598 185.0 125.059998 341.0 137.060104 285.0 139.076004 241.0 149.096695 223.0 163.075806 191.0 177.092499 195.0 205.124207 192.0 219.367493 586.0 240.989899 185.0 260.996887 210.0 273.185486 204.0 299.200287 211.0 317.213104 221.0 387.215302 237.0 405.228912 234.0 449.01181 241.0 449.172913 341.0 449.207703 382.0 449.2565 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345809 PEPMASS=355.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 153.1979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:4113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345809 SCANS=24270 50.9403 14.0 59.013901 17.0 73.029404 27.0 81.513802 15.0 92.927902 12.0 99.096397 12.0 166.226196 12.0 198.354095 13.0 202.061203 20.0 202.078796 999.0 203.082001 165.0 210.255295 11.0 297.153595 30.0 297.243713 110.0 337.275208 58.0 355.250214 38.0 355.285492 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345810 PEPMASS=713.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 346.1413 Da; putative annotation: N/A; putative formula: C19H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G11:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345810 SCANS=24271 50.342602 194.0 53.459801 210.0 55.925499 187.0 58.561001 178.0 78.457298 223.0 113.115997 232.0 129.975494 251.0 134.037598 999.0 135.045502 256.0 160.0168 309.0 175.039795 428.0 179.035202 620.0 191.764404 262.0 193.050598 751.0 204.825806 271.0 349.101288 276.0 459.36969 249.0 612.763916 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345811 PEPMASS=665.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 308.2022 Da; putative annotation: N/A; putative formula: C17H29N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345811 SCANS=24272 55.127998 29.0 175.244293 27.0 227.146805 49.0 271.135986 147.0 295.207703 91.0 295.25 26.0 325.193115 26.0 339.19809 999.0 357.207611 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345812 PEPMASS=463.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 32.019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345812 SCANS=24273 59.012501 12.0 78.957703 36.0 79.956001 48.0 80.963799 30.0 114.054703 35.0 130.085999 20.0 137.056702 11.0 149.056595 584.0 150.053604 11.0 150.060104 20.0 151.072296 51.0 152.994598 21.0 163.035904 51.0 163.072098 14.0 165.087997 72.0 179.0672 15.0 193.063797 29.0 211.0746 19.0 241.216095 17.0 256.060211 13.0 311.121887 20.0 341.132202 574.0 342.135193 58.0 350.235291 29.0 364.250793 12.0 371.142609 328.0 372.145203 44.0 373.158905 24.0 375.158112 93.0 376.161804 14.0 401.153107 203.0 402.154785 23.0 431.1633 999.0 432.165894 141.0 463.173615 26.0 463.306793 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345813 PEPMASS=258.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 93.943 Da; putative annotation: N/A; putative formula: H-1O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345813 SCANS=24274 79.956596 44.0 79.957001 76.0 79.957298 100.0 79.957703 78.0 79.958 46.0 122.022499 20.0 122.023201 74.0 122.023804 172.0 122.024399 279.0 122.025101 309.0 122.025703 212.0 122.026398 113.0 122.027 34.0 123.031502 22.0 123.032204 36.0 123.032799 41.0 123.033501 28.0 135.044205 34.0 135.044998 52.0 135.0457 53.0 135.046494 34.0 137.048599 17.0 137.060806 18.0 150.0186 22.0 150.019394 33.0 150.020294 32.0 150.021194 20.0 150.055206 23.0 150.056107 31.0 150.0569 27.0 163.026993 23.0 163.028 27.0 163.029007 19.0 165.039307 41.0 165.040298 149.0 165.041306 451.0 165.042297 771.0 165.043304 999.0 165.044296 776.0 165.045303 455.0 165.046295 154.0 165.047302 43.0 166.045197 24.0 166.046204 36.0 166.047195 35.0 166.048203 22.0 178.0513 19.0 180.065796 21.0 180.067001 25.0 180.0681 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345814 PEPMASS=415.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 233.0828 Da; putative annotation: N/A; putative formula: C10H12N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G9_GG9_01_8245:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345814 SCANS=24275 72.6119 101.0 149.061996 273.0 161.045898 284.0 164.044907 267.0 164.079803 999.0 165.092697 500.0 169.076797 397.0 193.009293 331.0 207.098297 596.0 210.9646 346.0 369.151703 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345815 PEPMASS=920.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetic acid (IAA) (delta mass: 746.6478 Da; putative annotation: N/A; putative formula: C45H86N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_44:scan:34107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345815 SCANS=24276 742.611023 389.0 742.615295 514.0 745.631775 353.0 759.618713 676.0 874.689026 395.0 874.693726 347.0 874.703125 999.0 874.707825 556.0 875.685425 437.0 875.694885 867.0 875.699585 580.0 875.704285 820.0 875.713684 431.0 876.691895 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345816 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 64.0314 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_098:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345816 SCANS=24277 51.6045 186.0 57.034401 879.0 59.013401 999.0 69.034599 333.0 71.013802 424.0 71.050003 240.0 72.992798 823.0 73.029404 740.0 79.956902 207.0 80.965202 378.0 81.034698 210.0 83.049202 454.0 85.029099 507.0 87.0084 664.0 87.044502 315.0 95.049599 338.0 97.029503 331.0 97.065598 512.0 99.044998 538.0 107.0504 310.0 109.066002 540.0 111.044899 467.0 111.080803 298.0 113.024597 240.0 113.060204 286.0 115.040298 317.0 119.2649 189.0 121.0662 255.0 123.045998 196.0 123.081398 601.0 125.0606 582.0 125.096802 257.0 127.0411 171.0 133.103195 388.0 135.082794 342.0 137.060806 377.0 139.076508 341.0 151.076797 533.0 151.113297 542.0 153.058701 190.0 153.092194 216.0 165.0923 255.0 177.093002 643.0 195.102402 720.0 213.114105 297.0 270.927094 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345817 PEPMASS=1151.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 486.1539 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_30:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345817 SCANS=24278 383.111694 500.0 485.145691 474.0 545.172302 704.0 546.170593 640.0 546.397095 260.0 547.091797 329.0 647.185425 418.0 647.189392 444.0 647.193481 999.0 647.19751 542.0 647.201599 465.0 647.205627 316.0 647.217712 179.0 648.402588 431.0 648.904297 278.0 707.228821 243.0 767.231018 747.0 767.235474 538.0 767.239929 359.0 767.239929 359.0 767.239929 512.0 767.244324 854.0 768.247986 666.0 827.26178 598.0 827.266418 205.0 828.070801 243.0 828.258301 512.0 828.683594 269.0 867.599121 278.0 869.27533 679.0 869.280029 329.0 911.278809 487.0 912.276611 290.0 929.304688 786.0 989.32312 423.0 1031.322144 401.0 1031.332275 359.0 1032.970703 299.0 1073.313843 564.0 1073.319092 427.0 1073.329468 448.0 1073.334717 448.0 1073.339844 231.0 1073.350342 346.0 1073.376343 406.0 1074.339478 359.0 1074.339478 717.0 1074.344727 500.0 1076.256836 384.0 1151.384888 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345818 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 63.9716 Da; putative annotation: N/A; putative formula: HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D119_NEG:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345818 SCANS=24279 55.639801 223.0 67.699402 218.0 71.0131 605.0 73.490799 207.0 89.023499 999.0 99.126099 217.0 101.023399 420.0 113.0233 395.0 122.893097 894.0 133.049698 299.0 149.698105 214.0 153.127396 612.0 173.473801 407.0 186.896301 345.0 199.026505 254.0 215.031601 452.0 215.127396 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345819 PEPMASS=195.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 30.0631 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345819 SCANS=24280 57.034901 77.0 59.014198 114.0 71.013901 36.0 75.009102 106.0 81.034698 13.0 83.050499 17.0 85.0298 22.0 87.009102 325.0 89.024696 85.0 93.071297 16.0 95.050797 50.0 99.009102 51.0 101.024803 12.0 104.929298 15.0 105.019897 520.0 111.009399 26.0 123.045998 19.0 129.020004 228.0 130.992798 31.0 131.035706 12.0 137.061493 219.0 147.015793 12.0 147.030502 221.0 151.077194 18.0 153.093201 36.0 165.041397 24.0 166.967407 14.0 176.896194 12.0 177.041397 177.0 194.906494 14.0 195.052002 414.0 195.1035 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345820 PEPMASS=475.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 281.235 Da; putative annotation: N/A; putative formula: C17H31NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345820 SCANS=24281 53.1418 38.0 53.827801 34.0 59.013 494.0 62.098801 37.0 69.531303 40.0 69.697998 38.0 70.169899 40.0 71.0131 286.0 74.249397 35.0 75.212898 44.0 79.832901 41.0 84.551102 49.0 85.028702 227.0 85.234703 38.0 89.024002 195.0 101.024498 100.0 140.071396 102.0 194.103195 293.0 255.233002 827.0 268.264587 581.0 310.27359 59.0 354.300415 149.0 414.321198 46.0 432.332611 999.0 445.823395 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345821 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 98.0729 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345821 SCANS=24282 59.012798 266.0 65.468102 17.0 71.012703 214.0 71.978203 15.0 73.028297 23.0 75.007698 89.0 78.889999 17.0 78.958 22.0 83.012802 14.0 85.028198 65.0 87.007599 29.0 89.0233 75.0 95.012604 16.0 99.0075 46.0 99.044098 84.0 99.1623 14.0 101.0233 88.0 101.059601 58.0 103.002602 101.0 108.832001 14.0 113.023201 128.0 115.002998 16.0 115.075401 999.0 119.761803 14.0 127.0755 17.0 129.018295 68.0 129.091095 743.0 130.065002 43.0 139.075394 77.0 146.059296 22.0 147.028595 15.0 156.965698 15.0 157.085999 165.0 159.028503 22.0 160.499695 16.0 169.086197 57.0 169.106705 15.0 174.055099 84.0 175.024002 29.0 177.039703 55.0 180.668793 15.0 182.902298 16.0 186.197403 14.0 187.096603 46.0 187.714203 18.0 190.0504 83.0 218.776901 18.0 276.987915 58.0 277.093201 154.0 277.129395 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345822 PEPMASS=1107.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 946.4341 Da; putative annotation: N/A; putative formula: C56H68O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_GG2_01_3232:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345822 SCANS=24283 71.018402 82.0 85.034599 76.0 89.023697 64.0 94.8983 32.0 99.010498 142.0 99.043098 51.0 101.023903 130.0 111.005402 63.0 113.021004 209.0 127.053001 55.0 129.018402 72.0 143.038406 169.0 144.043701 42.0 151.080994 58.0 154.0616 37.0 161.046204 460.0 175.061493 38.0 179.063599 51.0 180.980606 45.0 181.049194 44.0 221.066895 52.0 235.027496 50.0 245.0634 96.0 293.08609 47.0 305.118286 43.0 324.108795 56.0 331.229309 51.0 392.141205 58.0 463.141205 46.0 497.138885 50.0 603.925903 35.0 605.330688 439.0 606.376282 48.0 619.335083 60.0 732.379883 52.0 749.371094 40.0 766.619202 48.0 767.372681 69.0 899.419312 160.0 900.420715 115.0 929.441895 192.0 930.441589 52.0 1059.452881 42.0 1060.494873 34.0 1061.484619 999.0 1062.091187 41.0 1062.503296 292.0 1062.585327 52.0 1063.507568 43.0 1064.689819 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345823 PEPMASS=401.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 176.0839 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345823 SCANS=24284 57.0336 338.0 59.012901 690.0 69.033798 197.0 71.013 421.0 72.992104 714.0 73.028503 749.0 75.007797 634.0 83.049004 179.0 85.028297 501.0 87.008003 730.0 87.043999 229.0 95.049103 214.0 97.028297 444.0 99.008102 187.0 99.044098 479.0 101.023499 328.0 109.028198 177.0 111.044296 358.0 113.0233 321.0 113.059898 191.0 115.039001 282.0 121.064903 260.0 123.043999 195.0 125.023697 209.0 125.0597 344.0 127.039299 234.0 137.060196 335.0 139.038895 322.0 139.076096 218.0 141.054306 187.0 149.060196 292.0 151.0755 371.0 153.054901 182.0 161.060501 180.0 163.075195 197.0 165.091904 236.0 167.070404 226.0 169.049194 196.0 177.091293 310.0 181.048599 194.0 189.091202 229.0 193.086197 206.0 197.080902 168.0 209.081299 186.0 219.376205 943.0 365.120087 201.0 365.166107 273.0 383.131592 203.0 401.135193 999.0 401.184296 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345824 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H2:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345824 SCANS=24285 54.110199 76.0 59.013199 999.0 63.531898 86.0 70.901802 81.0 71.013397 759.0 82.581902 108.0 83.049896 437.0 85.029297 249.0 87.045197 98.0 89.024002 996.0 99.045403 115.0 101.024498 519.0 101.060799 181.0 109.029701 97.0 113.024597 283.0 119.035103 457.0 125.097099 412.0 131.036194 122.0 137.097595 186.0 145.050797 397.0 149.023804 168.0 161.045395 150.0 171.103104 228.0 173.083694 111.0 179.035095 305.0 179.056702 170.0 187.0979 650.0 209.082703 296.0 261.134399 158.0 326.093109 105.0 389.182709 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345825 PEPMASS=449.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 108.0601 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:4197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345825 SCANS=24286 59.012299 34.0 71.012299 47.0 73.013802 54.0 75.029404 74.0 85.027901 31.0 89.022797 37.0 95.012299 25.0 101.022903 33.0 107.052498 999.0 113.022797 164.0 143.033493 11.0 161.043793 66.0 179.055298 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345826 PEPMASS=356.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 175.0747 Da; putative annotation: N/A; putative formula: C9H9N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345826 SCANS=24287 51.811401 109.0 59.012798 390.0 60.731499 108.0 61.987301 840.0 62.514801 114.0 71.012802 187.0 88.039398 114.0 89.023697 222.0 114.055397 189.0 116.928101 125.0 128.034302 999.0 129.038605 135.0 134.229507 116.0 146.044693 216.0 163.060501 424.0 164.064102 365.0 181.060593 512.0 224.067596 149.0 227.1035 397.0 298.855591 112.0 312.158203 126.0 323.413513 113.0 356.146606 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345827 PEPMASS=1370.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 1029.3544 Da; putative annotation: N/A; putative formula: C77H47N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345827 SCANS=24288 85.027702 44.0 89.0327 66.0 113.027901 82.0 119.033798 68.0 122.0326 21.0 125.022499 112.0 131.036499 35.0 137.022095 35.0 149.056 122.0 161.045898 185.0 162.054199 44.0 167.053696 25.0 175.041595 35.0 178.030396 38.0 179.055496 157.0 180.054901 34.0 185.047501 52.0 189.054901 22.0 193.050903 247.0 194.057297 25.0 195.521805 24.0 203.057602 65.0 215.037796 33.0 218.783493 26.0 221.065201 206.0 232.068695 28.0 258.293304 24.0 263.074799 81.0 263.492493 30.0 283.031097 40.0 294.10321 62.0 323.103699 320.0 324.105103 67.0 329.047485 31.0 357.018188 35.0 395.998413 26.0 423.2547 27.0 456.1521 454.0 457.165405 44.0 458.149811 66.0 487.14801 999.0 487.271393 22.0 488.14679 166.0 491.364197 22.0 509.131104 32.0 517.158813 21.0 576.985779 33.0 578.931091 23.0 860.214294 26.0 899.277893 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345828 PEPMASS=1277.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1098.561 Da; putative annotation: N/A; putative formula: C53H74N14O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8496:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345828 SCANS=24289 71.018303 242.0 85.030899 151.0 89.026604 627.0 99.044197 429.0 101.0242 537.0 113.026199 527.0 114.0243 241.0 119.037102 231.0 121.028702 98.0 123.031303 168.0 135.047104 157.0 149.052704 219.0 153.018997 116.0 155.032394 111.0 161.044998 324.0 179.057297 804.0 182.064407 100.0 201.095703 133.0 204.997604 180.0 207.064697 127.0 210.998596 116.0 217.005295 89.0 227.052994 96.0 231.003998 105.0 244.976501 115.0 251.012604 88.0 271.039215 136.0 289.057312 108.0 301.0495 207.0 355.038513 126.0 455.00061 113.0 536.334473 104.0 547.349121 116.0 611.29187 144.0 612.287781 186.0 613.17572 103.0 633.275513 121.0 664.394775 89.0 671.925476 97.0 725.434998 195.0 733.422119 105.0 815.463928 165.0 865.513916 97.0 1037.514893 156.0 1231.587158 999.0 1231.672241 122.0 1232.581055 459.0 1233.586914 90.0 1236.621704 99.0 1275.613525 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345829 PEPMASS=415.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 220.0373 Da; putative annotation: N/A; putative formula: C11H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_28a_NEG:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345829 SCANS=24290 51.390099 244.0 57.033699 259.0 59.012901 696.0 71.013 414.0 71.049301 249.0 72.992104 619.0 73.028702 601.0 74.427002 230.0 75.008003 302.0 75.894402 232.0 80.964302 365.0 93.033798 349.0 96.959503 438.0 96.968697 240.0 97.028397 335.0 113.489899 249.0 125.024101 300.0 177.128098 389.0 195.041199 232.0 203.106796 468.0 225.082504 419.0 225.103699 329.0 309.098389 314.0 309.135498 349.0 327.116608 270.0 415.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345830 PEPMASS=319.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345830 SCANS=24291 59.0107 999.0 78.955399 999.0 101.018799 999.0 128.037506 999.0 131.028503 999.0 138.985001 999.0 154.006699 999.0 156.980606 999.0 164.011002 999.0 166.999603 999.0 180.998596 999.0 182.993103 999.0 210.992798 999.0 215.085098 999.0 241.015503 999.0 245.020294 999.0 276.187714 999.0 283.026093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345831 PEPMASS=244.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 61.9546 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_55NEG:scan:4857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345831 SCANS=24292 50.571701 14.0 57.292301 17.0 64.150597 15.0 79.957497 160.0 86.036003 13.0 91.8311 14.0 96.680603 16.0 105.155899 18.0 109.427101 15.0 116.235603 16.0 144.852493 16.0 148.053406 102.0 149.0504 27.0 149.056793 429.0 160.4496 20.0 160.500793 15.0 163.076996 84.0 164.080307 999.0 190.529999 23.0 232.663895 17.0 244.037704 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345832 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 300.1002 Da; putative annotation: N/A; putative formula: C9H22N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345832 SCANS=24293 57.033501 281.0 59.012798 716.0 71.012703 304.0 72.992104 870.0 73.028503 999.0 75.007599 460.0 81.033501 283.0 83.012604 259.0 85.028397 442.0 87.007698 593.0 95.049103 224.0 97.028397 484.0 99.007599 313.0 99.044098 338.0 101.0233 410.0 107.0495 213.0 109.028297 361.0 109.064697 215.0 111.007797 292.0 111.044296 363.0 113.023598 327.0 115.038902 237.0 115.919601 324.0 116.927696 549.0 121.064903 317.0 123.043999 478.0 125.0233 224.0 125.059799 246.0 127.039299 213.0 135.044205 230.0 135.080505 225.0 137.059906 397.0 139.039398 288.0 151.075699 209.0 153.054901 250.0 160.841095 295.0 161.059799 261.0 165.054398 211.0 181.050598 217.0 201.091095 232.0 207.065903 211.0 219.561096 372.0 219.588593 410.0 227.108307 207.0 243.102203 235.0 255.102005 216.0 271.098206 219.0 285.112488 236.0 299.092407 210.0 511.178314 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345833 PEPMASS=537.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxymorphine (delta mass: 237.1586 Da; putative annotation: N/A; putative formula: C11H19N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_29:scan:44915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345833 SCANS=24294 253.222305 683.0 300.114288 561.0 412.320404 649.0 456.354797 339.0 490.94751 155.0 491.183411 144.0 491.229095 999.0 491.243195 150.0 491.253815 61.0 491.274902 388.0 491.274902 505.0 491.274902 683.0 491.278412 755.0 491.472107 283.0 491.595398 56.0 492.014709 78.0 492.261414 122.0 492.282593 233.0 492.286102 444.0 492.331909 322.0 493.157196 56.0 494.036102 244.0 519.264099 594.0 519.271423 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345834 PEPMASS=427.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 250.0844 Da; putative annotation: N/A; putative formula: C13H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345834 SCANS=24295 57.033501 167.0 59.012798 263.0 71.012802 347.0 72.992203 999.0 73.028397 439.0 75.007599 438.0 83.049004 258.0 85.028297 451.0 87.007599 633.0 87.044197 230.0 97.028099 402.0 99.007401 314.0 99.043701 249.0 101.023399 268.0 109.028 184.0 109.064499 181.0 111.0438 263.0 113.022903 344.0 117.018303 209.0 121.064903 192.0 123.044502 260.0 125.024101 306.0 125.059601 371.0 135.043396 222.0 137.060104 236.0 139.0392 250.0 141.055099 195.0 151.075394 286.0 153.054596 159.0 159.080597 208.0 160.841797 184.0 163.075104 258.0 165.054306 164.0 165.090897 205.0 175.076096 199.0 177.055405 161.0 177.091202 254.0 189.091705 278.0 191.070801 220.0 195.065506 192.0 199.111298 176.0 205.086304 300.0 219.832703 651.0 219.858704 252.0 247.097702 162.0 249.076096 168.0 251.092102 169.0 267.087585 225.0 393.124207 205.0 411.133698 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345835 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 252.1002 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345835 SCANS=24296 57.033501 319.0 59.012699 786.0 71.012802 479.0 72.992203 808.0 73.028503 928.0 75.007698 548.0 80.915901 266.0 81.033203 238.0 83.012604 284.0 83.049103 269.0 85.028503 601.0 87.007599 724.0 87.0439 347.0 89.023598 235.0 97.028603 348.0 99.007599 355.0 99.044296 526.0 101.023399 357.0 109.028099 322.0 111.008301 254.0 111.044197 441.0 113.023598 338.0 113.0597 214.0 123.044197 365.0 125.023499 349.0 125.0597 362.0 127.038803 232.0 137.059998 324.0 139.039505 371.0 139.075806 222.0 147.080795 213.0 149.060898 361.0 151.075897 469.0 153.054306 281.0 163.075699 260.0 165.055695 355.0 179.069305 241.0 189.090103 234.0 191.070297 332.0 191.1064 213.0 207.065796 229.0 217.122696 247.0 219.602005 881.0 219.627899 303.0 251.091797 208.0 261.113312 232.0 273.113007 284.0 303.155792 330.0 407.133392 278.0 443.1474 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345836 PEPMASS=285.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_034:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345836 SCANS=24297 57.033298 390.0 59.0131 410.0 64.728897 304.0 71.013 478.0 72.992302 287.0 81.079498 291.0 97.028297 389.0 99.0438 351.0 107.048798 421.0 109.064499 351.0 111.043098 406.0 111.654701 257.0 123.043198 428.0 123.080299 373.0 135.080093 999.0 137.059296 423.0 179.069901 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345837 PEPMASS=395.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 214.1201 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_43_st2a_Amb_3h_5ul_ddms2:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345837 SCANS=24298 52.208302 269.0 59.0126 939.0 60.436001 281.0 62.181198 241.0 65.586998 305.0 68.368896 250.0 68.632797 237.0 71.012604 343.0 85.742599 277.0 89.023201 604.0 89.07 332.0 89.268303 304.0 99.6464 287.0 101.023201 360.0 103.386299 313.0 103.701103 270.0 113.023201 302.0 113.161102 251.0 119.033699 316.0 146.960098 999.0 173.591095 265.0 174.954895 790.0 182.382904 278.0 192.619293 267.0 212.591095 273.0 213.103607 271.0 217.446106 398.0 217.690399 261.0 241.207001 271.0 241.370407 287.0 268.572601 262.0 331.979095 276.0 347.575989 252.0 375.454895 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345838 PEPMASS=711.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 370.3007 Da; putative annotation: N/A; putative formula: C22H43O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:7273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345838 SCANS=24299 51.869999 68.0 58.334599 71.0 59.012402 83.0 61.021801 72.0 65.490601 68.0 68.609497 73.0 68.883698 80.0 71.012299 191.0 73.027901 999.0 76.783997 77.0 87.007103 420.0 89.022797 239.0 92.219398 222.0 101.022903 283.0 113.023003 251.0 119.033203 98.0 143.032898 320.0 161.043396 100.0 171.551804 80.0 175.359894 113.0 179.054092 125.0 195.604004 101.0 238.215698 81.0 311.556396 79.0 323.093811 691.0 341.302612 366.0 376.327911 94.0 507.486603 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345839 PEPMASS=439.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 260.151 Da; putative annotation: N/A; putative formula: C15H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345839 SCANS=24300 71.014099 24.0 79.957199 32.0 79.963203 38.0 114.056297 30.0 130.086807 185.0 133.031296 16.0 133.052399 16.0 147.043701 26.0 164.070694 18.0 222.044601 190.0 233.166 43.0 243.098999 110.0 262.143188 137.0 277.153992 684.0 277.181091 94.0 319.162689 101.0 349.177887 999.0 357.173309 107.0 361.173401 107.0 379.194214 179.0 403.18689 28.0 403.241913 114.0 439.133392 89.0 439.17511 163.0 439.197906 30.0 439.219299 59.0 439.236908 89.0 439.265015 267.0 439.282715 118.0 439.297913 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345840 PEPMASS=339.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 144.0944 Da; putative annotation: N/A; putative formula: C11H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345840 SCANS=24301 57.033298 924.0 57.0392 243.0 59.012699 999.0 71.049103 273.0 72.9925 411.0 73.028297 416.0 83.049202 332.0 85.028999 272.0 87.007896 320.0 87.043701 282.0 95.0495 415.0 95.2799 202.0 96.957703 219.0 97.028099 346.0 99.043701 284.0 101.023399 281.0 109.064598 345.0 111.043999 328.0 113.022102 283.0 115.038803 304.0 121.065498 350.0 123.080399 250.0 125.058502 476.0 127.038399 239.0 137.059799 357.0 137.095398 246.0 139.0755 301.0 149.095398 275.0 150.495895 208.0 150.824905 211.0 161.095306 330.0 163.0737 255.0 189.126907 665.0 205.119797 347.0 207.139496 312.0 215.104401 330.0 219.101196 274.0 233.112503 443.0 265.660797 218.0 295.118591 319.0 327.156586 229.0 339.106689 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345841 PEPMASS=366.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 155.0604 Da; putative annotation: N/A; putative formula: C8H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345841 SCANS=24302 57.033501 188.0 59.012798 763.0 71.012901 747.0 72.991997 416.0 73.028397 252.0 75.007698 356.0 78.958099 186.0 80.964203 256.0 83.012901 214.0 85.028503 855.0 87.007896 544.0 89.023399 152.0 96.044502 177.0 96.959198 427.0 97.028503 217.0 99.007797 350.0 100.039398 697.0 101.023399 350.0 103.002602 361.0 103.919197 163.0 109.028503 232.0 110.023804 149.0 111.007797 167.0 112.039497 275.0 113.023499 999.0 119.034203 146.0 123.044403 173.0 124.039597 238.0 125.023399 268.0 127.0392 346.0 129.018494 170.0 136.039505 192.0 138.055206 243.0 140.0345 157.0 143.034393 185.0 146.960205 173.0 154.050003 214.0 174.955399 296.0 189.091797 171.0 190.123505 186.0 211.678802 166.0 216.102997 164.0 233.129303 237.0 234.113297 225.0 259.109314 191.0 321.110901 583.0 365.098297 661.0 365.127014 213.0 366.080811 464.0 366.139099 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345842 PEPMASS=269.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 78.0463 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample6_1295_SN_500MLNEG:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345842 SCANS=24303 57.033401 234.0 59.012699 254.0 61.012901 147.0 72.991997 314.0 73.028198 170.0 81.334198 153.0 87.007896 191.0 95.049004 276.0 109.064903 293.0 121.064903 300.0 123.044197 288.0 131.0336 237.0 137.059097 287.0 137.095993 467.0 152.507904 173.0 163.039993 155.0 163.074905 667.0 181.0858 510.0 207.065506 423.0 220.956406 129.0 224.903397 167.0 225.076202 535.0 225.112503 167.0 251.055496 205.0 269.066711 999.0 269.103088 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345843 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 150.0525 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P2:scan:3274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345843 SCANS=24304 101.022003 834.0 102.030701 647.0 113.025703 733.0 113.201401 338.0 119.032997 683.0 161.046005 640.0 191.065308 999.0 207.023895 740.0 221.065903 417.0 250.152496 216.0 251.030396 72.0 251.045502 482.0 251.050507 726.0 251.052994 467.0 251.985504 165.0 253.152206 259.0 253.223007 352.0 267.040588 453.0 267.043213 438.0 267.048401 755.0 267.053589 359.0 267.063995 575.0 268.049103 525.0 295.042511 712.0 295.045197 668.0 295.047913 381.0 295.07251 338.0 296.099701 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345844 PEPMASS=463.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 270.1631 Da; putative annotation: N/A; putative formula: C11H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T6_neg_2:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345844 SCANS=24305 57.033699 483.0 59.012798 999.0 68.994698 243.0 71.012802 277.0 72.992203 626.0 73.028503 469.0 75.007698 314.0 79.956497 261.0 80.915802 363.0 80.964104 419.0 83.0495 267.0 85.028503 686.0 87.007896 806.0 87.044197 358.0 95.049103 318.0 97.028702 326.0 97.065102 377.0 99.0439 239.0 107.049599 305.0 109.064796 469.0 111.044098 386.0 112.984398 298.0 113.023201 256.0 113.059799 315.0 116.9282 252.0 121.065201 385.0 123.044296 573.0 125.060303 419.0 126.904503 502.0 127.039398 244.0 137.060303 471.0 149.059998 339.0 151.039597 390.0 151.075607 350.0 153.055496 393.0 161.097107 244.0 165.055099 238.0 165.090897 250.0 167.070801 302.0 177.091293 251.0 181.050903 273.0 189.091797 323.0 205.087402 248.0 221.082901 318.0 221.118103 268.0 225.101303 284.0 269.15451 251.0 445.186615 545.0 463.155609 548.0 463.204193 842.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345845 PEPMASS=468.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 275.1523 Da; putative annotation: N/A; putative formula: C16H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345845 SCANS=24306 59.0126 170.0 70.895897 88.0 71.012703 139.0 72.992104 86.0 75.007401 153.0 85.028 378.0 86.878601 87.0 99.0075 158.0 113.023003 296.0 116.251602 91.0 135.044205 115.0 292.155701 999.0 364.844208 97.0 468.18869 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345846 PEPMASS=1037.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 858.242 Da; putative annotation: N/A; putative formula: C42H42N4O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345846 SCANS=24307 81.032997 54.0 82.559799 35.0 83.012398 40.0 87.007301 38.0 89.022697 289.0 89.027 27.0 92.926498 77.0 94.923599 55.0 97.027802 231.0 99.8601 27.0 101.022797 566.0 102.308197 26.0 104.295097 29.0 113.022598 167.0 115.038803 51.0 119.0336 144.0 125.023003 64.0 143.033493 353.0 161.044296 999.0 167.394608 30.0 179.055206 448.0 203.054993 170.0 221.065994 481.0 245.065094 41.0 263.076996 88.0 281.087311 81.0 307.345612 36.0 323.098297 60.0 341.109589 173.0 383.120087 465.0 407.118805 69.0 425.132111 62.0 485.150513 41.0 545.166687 46.0 605.54248 34.0 964.133423 35.0 1006.468323 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345847 PEPMASS=358.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 162.4065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345847 SCANS=24308 84.802498 11.0 134.061295 279.0 135.064697 175.0 177.9263 25.0 178.044403 12.0 178.0513 999.0 178.172501 18.0 178.928802 21.0 179.054703 903.0 179.177399 11.0 179.184402 11.0 180.057404 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345848 PEPMASS=660.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 499.1903 Da; putative annotation: N/A; putative formula: C25H25N9OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345848 SCANS=24309 71.011803 120.0 71.012398 166.0 71.013 136.0 73.027397 121.0 73.028 181.0 73.028503 168.0 87.004997 123.0 87.005798 396.0 87.0065 718.0 87.007301 999.0 87.008102 844.0 87.008797 507.0 87.009598 195.0 97.027199 134.0 97.028099 178.0 97.028999 142.0 101.021103 292.0 101.022003 523.0 101.023003 716.0 101.023903 593.0 101.024902 355.0 101.025902 133.0 143.033096 138.0 143.034698 141.0 161.039993 276.0 161.041901 544.0 161.0439 815.0 161.045807 764.0 161.047806 478.0 161.049698 213.0 214.071503 112.0 221.065796 134.0 232.079895 166.0 232.083298 182.0 232.086594 123.0 258.092407 128.0 258.096405 199.0 258.100311 200.0 258.104187 129.0 276.103394 138.0 276.107788 202.0 276.112091 182.0 312.110596 128.0 378.125305 215.0 378.132294 390.0 378.139313 542.0 378.14621 457.0 378.153198 276.0 420.152893 116.0 540.196777 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345849 PEPMASS=392.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 44.0229 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech1-neg:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345849 SCANS=24310 250.013397 34.0 276.044189 16.0 277.139496 10.0 319.101105 51.0 320.106293 50.0 321.103394 585.0 322.1474 15.0 345.427307 11.0 346.130707 30.0 347.155487 114.0 348.097809 999.0 349.036285 127.0 354.513092 13.0 355.472687 21.0 356.215515 26.0 363.045013 31.0 369.778198 41.0 370.730713 13.0 373.248413 15.0 374.137787 66.0 375.109314 15.0 376.379395 12.0 377.533905 26.0 383.27829 12.0 391.188202 252.0 392.225403 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345850 PEPMASS=323.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 60.0226 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:057_p10_360min_VC_UR_Claudia_r1_DDA_NEG:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345850 SCANS=24311 85.326103 53.0 85.329399 78.0 85.337303 47.0 88.482101 44.0 94.868202 70.0 95.901001 54.0 95.907898 63.0 95.916702 69.0 95.9291 78.0 95.936203 60.0 95.947098 41.0 95.960403 68.0 95.994301 60.0 96.021896 41.0 96.040497 40.0 120.067596 63.0 133.938995 44.0 133.956406 44.0 133.977097 47.0 134.005798 48.0 134.024002 45.0 134.042206 45.0 134.085602 43.0 135.030106 525.0 142.889801 53.0 161.026306 485.0 167.849899 53.0 179.056793 48.0 187.042099 104.0 191.037003 66.0 199.083298 61.0 199.880005 81.0 200.057098 55.0 200.082108 64.0 200.128204 47.0 200.137604 61.0 200.177902 82.0 200.244095 79.0 200.268799 41.0 200.324203 65.0 200.405899 47.0 205.051895 158.0 207.222 47.0 233.047195 999.0 262.267212 51.0 263.057709 959.0 270.151215 83.0 283.852692 102.0 293.068207 355.0 305.06781 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345851 PEPMASS=318.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 136.0522 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345851 SCANS=24312 58.029202 55.0 59.013199 93.0 70.029297 22.0 72.008499 24.0 88.792297 11.0 91.054802 98.0 91.9151 20.0 109.065903 20.0 118.066101 16.0 126.092499 27.0 127.967903 10.0 135.044998 11.0 138.092697 41.0 139.906693 10.0 147.045105 251.0 148.048798 34.0 159.759995 11.0 161.452499 11.0 164.065201 19.0 164.071594 999.0 165.074799 82.0 174.092102 14.0 183.139297 34.0 185.118195 64.0 212.144897 35.0 213.879898 10.0 227.128998 11.0 229.444901 10.0 230.155502 14.0 245.140198 26.0 252.557007 10.0 255.408203 11.0 256.134796 58.0 257.138397 10.0 274.144592 189.0 274.158997 12.0 275.148987 30.0 300.123199 45.0 301.127686 13.0 317.162109 16.0 318.134399 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345852 PEPMASS=411.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 250.0485 Da; putative annotation: N/A; putative formula: C5H10N6O4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_025:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345852 SCANS=24313 57.034 335.0 59.013199 689.0 69.033501 329.0 71.013 378.0 72.992401 711.0 73.028503 396.0 75.007797 354.0 83.012398 352.0 85.028603 461.0 87.007301 636.0 94.582298 344.0 95.049301 424.0 97.028297 819.0 101.023499 439.0 111.007004 554.0 113.022102 999.0 115.0 389.0 119.034203 621.0 135.080505 338.0 143.035507 435.0 178.249802 545.0 199.112396 512.0 217.124496 556.0 314.629608 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345853 PEPMASS=442.836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 281.7904 Da; putative annotation: N/A; putative formula: C2H2S8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201905_SW_2673_neg:scan:3662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345853 SCANS=24314 52.212399 55.0 54.250702 55.0 54.265598 58.0 59.013302 211.0 69.813698 60.0 71.013496 196.0 77.556099 58.0 80.453697 62.0 80.680298 80.0 87.008499 695.0 91.715401 55.0 97.029503 89.0 101.024399 988.0 113.024399 111.0 115.039902 102.0 123.129501 55.0 125.0243 95.0 143.034897 999.0 154.012695 51.0 161.045395 117.0 181.585297 54.0 185.993301 57.0 197.022003 93.0 202.4646 64.0 297.263397 60.0 310.951202 61.0 359.030487 257.0 361.028107 465.0 397.003693 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345854 PEPMASS=474.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 293.2146 Da; putative annotation: N/A; putative formula: C21H27N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345854 SCANS=24315 59.013199 758.0 71.013397 598.0 73.028999 576.0 73.032799 51.0 78.958603 406.0 83.050003 61.0 84.009102 43.0 85.029099 44.0 92.040298 84.0 92.995598 37.0 98.024902 67.0 112.031601 36.0 121.014099 62.0 122.009201 51.0 138.040802 37.0 139.997498 79.0 141.029099 45.0 142.037903 57.0 167.047302 219.0 181.063797 332.0 182.070908 36.0 193.066299 98.0 196.029999 83.0 206.870193 33.0 271.170013 42.0 272.173004 36.0 274.180908 55.0 277.21701 999.0 278.220398 101.0 292.156006 55.0 318.206909 41.0 340.227905 33.0 346.202515 74.0 354.24469 72.0 356.221802 64.0 358.237701 185.0 359.241394 33.0 369.242493 353.0 370.24649 78.0 384.255188 202.0 387.253998 67.0 395.22171 84.0 400.248901 894.0 401.253815 119.0 402.264191 456.0 403.266296 53.0 414.266296 32.0 444.272888 34.0 456.275696 126.0 474.28421 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345855 PEPMASS=443.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 86.0377 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345855 SCANS=24316 55.018002 64.0 57.033798 132.0 59.013 97.0 63.961498 10.0 64.951599 64.0 67.018204 14.0 68.997597 27.0 71.0131 109.0 72.992401 56.0 75.008102 445.0 78.958298 13.0 78.985199 39.0 79.956802 173.0 80.964699 35.0 83.013298 50.0 85.029099 372.0 87.008102 89.0 92.084396 10.0 95.013603 64.0 96.959801 688.0 98.955498 34.0 99.0084 35.0 108.0215 12.0 108.045197 13.0 109.029701 28.0 110.024803 16.0 111.008797 75.0 113.024498 131.0 114.951698 27.0 117.019203 12.0 119.050201 10.0 120.044899 14.0 129.018906 29.0 148.040497 84.0 191.019806 42.0 192.981003 86.0 203.056305 34.0 214.0177 28.0 221.066696 999.0 222.0448 26.0 222.070404 78.0 222.992798 10.0 324.07251 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345856 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-hydroxyquinoline (delta mass: 61.9997 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345856 SCANS=24317 61.985901 500.0 65.010498 214.0 70.026199 214.0 85.010696 214.0 89.008904 214.0 90.036697 214.0 92.044098 250.0 107.010597 214.0 113.023003 749.0 115.038498 214.0 116.043098 500.0 118.028702 500.0 119.038597 250.0 120.995499 214.0 126.0261 214.0 134.059402 250.0 136.081497 214.0 143.035904 214.0 143.604507 214.0 144.046097 999.0 146.017899 250.0 160.033798 250.0 162.058105 214.0 178.032806 214.0 206.080093 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345857 PEPMASS=458.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 297.1047 Da; putative annotation: N/A; putative formula: C14H21NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345857 SCANS=24318 57.0429 838.0 59.013599 110.0 61.9925 563.0 71.016296 181.0 85.028297 264.0 89.024101 405.0 99.048203 641.0 113.025703 228.0 159.024704 90.0 161.045898 999.0 164.073196 183.0 251.1129 510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345858 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 16.0313 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:32_EPA_ester_V70_F3:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345858 SCANS=24319 58.3591 126.0 59.013699 225.0 60.876301 118.0 75.451599 144.0 84.902901 115.0 89.356903 129.0 90.158096 135.0 109.065804 181.0 118.766701 113.0 133.065308 147.0 142.811798 134.0 147.081299 203.0 149.060699 436.0 162.068604 137.0 163.076294 289.0 172.485001 119.0 187.076401 250.0 189.092194 161.0 216.079193 250.0 229.613403 146.0 254.969101 126.0 299.165985 277.0 335.913696 130.0 343.155609 999.0 356.410797 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345859 PEPMASS=509.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 168.0215 Da; putative annotation: N/A; putative formula: C3H10N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345859 SCANS=24320 57.0336 345.0 59.012798 642.0 71.012802 291.0 72.992104 599.0 73.028503 643.0 75.007797 221.0 79.956398 622.0 80.964203 999.0 81.033699 197.0 83.049301 352.0 85.028297 468.0 87.007698 607.0 87.044197 215.0 95.049103 260.0 96.959198 585.0 97.028503 332.0 97.064796 290.0 99.007797 403.0 99.044098 292.0 101.023499 236.0 107.049301 266.0 109.028503 304.0 109.065201 221.0 111.043999 433.0 113.023598 291.0 115.039101 210.0 121.064598 409.0 123.044197 405.0 123.080704 311.0 125.023598 329.0 125.059998 248.0 127.039398 254.0 135.080994 335.0 137.059998 309.0 139.039307 224.0 139.075806 211.0 149.060196 274.0 151.076202 286.0 153.054901 200.0 163.0392 196.0 165.055099 318.0 175.075699 216.0 179.070496 254.0 185.027496 407.0 189.092102 196.0 225.007401 233.0 271.170197 201.0 447.168915 197.0 465.176086 296.0 509.162811 861.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345860 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345860 SCANS=24321 57.0336 294.0 59.012699 310.0 66.966797 154.0 71.012802 287.0 72.991997 588.0 73.028397 663.0 75.007797 254.0 81.033302 170.0 83.049004 248.0 85.028603 546.0 87.007797 346.0 95.049004 325.0 97.028503 269.0 99.008202 230.0 99.044197 324.0 101.0233 266.0 109.065201 162.0 111.0438 207.0 113.0233 251.0 113.059799 641.0 115.039597 188.0 123.0438 179.0 125.059898 379.0 127.038498 236.0 135.080902 207.0 137.059601 260.0 139.075394 239.0 141.055298 159.0 145.049606 224.0 149.096298 176.0 151.038803 187.0 151.076202 157.0 153.054398 157.0 167.069901 234.0 193.086502 260.0 194.144806 158.0 198.0849 172.0 207.102005 201.0 221.089005 577.0 237.076202 220.0 255.083893 174.0 255.121506 154.0 269.130798 352.0 276.821014 159.0 295.119995 301.0 295.395599 157.0 299.111786 264.0 313.089386 164.0 331.101288 509.0 331.139313 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345861 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0627 Da; putative annotation: Methyl 4,6-dihydroxy-2,3-dimethylbenzoate; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345861 SCANS=24322 55.018101 80.0 57.033798 90.0 59.0131 78.0 64.301102 17.0 71.013298 233.0 72.992599 51.0 73.028801 17.0 75.008301 34.0 80.663002 19.0 83.013496 178.0 84.021202 26.0 85.029198 565.0 87.0084 47.0 89.024399 27.0 95.323898 21.0 99.008598 48.0 101.024597 31.0 105.448097 17.0 105.919197 20.0 110.958 18.0 111.008904 102.0 115.0037 30.0 119.050102 953.0 129.019302 162.0 129.131897 21.0 133.014404 26.0 135.045395 43.0 135.742996 28.0 143.034698 101.0 145.029495 92.0 147.029999 45.0 156.507599 27.0 160.027603 23.0 163.039902 999.0 173.008606 96.0 191.019806 206.0 215.663101 19.0 223.045502 363.0 223.065796 28.0 231.065796 28.0 253.763702 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345862 PEPMASS=317.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 124.0146 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345862 SCANS=24323 55.017899 160.0 55.018299 183.0 55.0187 150.0 71.011803 113.0 71.012299 373.0 71.012901 658.0 71.013496 868.0 71.014 673.0 71.014603 380.0 71.015198 110.0 72.991402 108.0 72.991997 195.0 72.992599 244.0 72.993202 220.0 72.993797 140.0 85.027702 288.0 85.028503 504.0 85.029198 683.0 85.0299 561.0 85.030701 323.0 95.0121 117.0 95.013 168.0 95.013802 179.0 95.014702 138.0 99.007202 118.0 99.008102 187.0 99.009003 210.0 99.010002 171.0 111.005997 226.0 111.007103 458.0 111.008202 699.0 111.0093 676.0 111.010498 425.0 111.011597 189.0 113.021896 337.0 113.023003 672.0 113.0242 999.0 113.025299 904.0 113.026497 542.0 113.027603 207.0 141.015701 334.0 141.017303 595.0 141.018906 794.0 141.020493 646.0 141.022095 389.0 141.023697 153.0 164.696304 107.0 193.033707 149.0 193.036301 169.0 193.038803 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345863 PEPMASS=379.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 215.0903 Da; putative annotation: Asn-Thr; putative formula: C8H13N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345863 SCANS=24324 52.537498 43.0 54.086201 37.0 73.040604 49.0 78.985603 109.0 88.040497 58.0 93.587196 46.0 113.035599 101.0 119.503799 47.0 133.266006 48.0 134.078995 49.0 134.661896 59.0 150.072205 44.0 164.071503 395.0 169.073807 62.0 170.057297 206.0 177.103302 64.0 186.055801 85.0 221.093307 129.0 231.115097 65.0 257.094391 105.0 273.138611 60.0 301.083191 310.0 318.109497 252.0 335.136414 999.0 349.152405 234.0 379.162598 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345864 PEPMASS=285.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 74.0315 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345864 SCANS=24325 55.020599 47.0 58.0303 24.0 59.015301 280.0 68.999397 79.0 71.016098 160.0 73.031601 339.0 77.041801 111.0 89.024399 210.0 91.055298 999.0 101.024002 510.0 112.989403 135.0 121.030502 70.0 122.035896 263.0 130.088104 109.0 149.0457 77.0 154.077103 236.0 165.056793 82.0 166.070908 164.0 169.093704 206.0 184.175705 215.0 193.079605 176.0 199.178497 179.0 225.106293 143.0 249.133606 150.0 285.192902 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345865 PEPMASS=309.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 141.0789 Da; putative annotation: N/A; putative formula: C7H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345865 SCANS=24326 59.0126 52.0 123.031799 999.0 128.032196 152.0 128.040604 76.0 138.055099 534.0 149.044693 370.0 150.048798 206.0 159.055099 170.0 162.021194 129.0 189.055695 46.0 267.127991 358.0 267.139709 110.0 308.93161 118.0 309.085785 59.0 309.116608 118.0 309.148712 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345866 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 190.0997 Da; putative annotation: N/A; putative formula: C12H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345866 SCANS=24327 57.0336 240.0 59.012901 633.0 71.012802 338.0 72.992104 746.0 73.028603 631.0 75.007797 452.0 81.033798 146.0 83.012802 165.0 83.0494 200.0 85.028099 335.0 87.007599 520.0 87.044197 171.0 89.023399 153.0 95.0495 280.0 97.028397 342.0 97.065201 169.0 99.008202 193.0 99.044296 304.0 101.023598 249.0 107.049698 232.0 109.0289 253.0 111.044502 283.0 113.023499 250.0 113.060402 217.0 115.039398 235.0 121.065804 202.0 123.044502 281.0 125.023697 194.0 125.060303 201.0 127.039497 213.0 133.065308 175.0 135.080704 152.0 137.060699 261.0 139.039093 189.0 149.060501 248.0 151.076202 153.0 153.054993 150.0 163.076096 220.0 165.091507 183.0 175.076401 186.0 177.091995 207.0 189.091293 139.0 191.071396 164.0 193.087296 179.0 205.087006 162.0 207.102402 201.0 220.701096 177.0 220.726807 243.0 235.096695 147.0 415.161011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345867 PEPMASS=547.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 367.9602 Da; putative annotation: N/A; putative formula: C14H12N2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:9417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345867 SCANS=24328 50.243801 190.0 52.2766 177.0 56.600498 194.0 59.013 420.0 60.2131 265.0 61.286499 196.0 70.482803 210.0 71.0131 397.0 78.310097 203.0 89.023903 999.0 91.914001 798.0 92.577499 258.0 96.959801 703.0 98.955498 404.0 101.0242 309.0 103.711601 227.0 125.0243 322.0 127.675697 246.0 131.0345 290.0 131.063995 208.0 140.369904 232.0 149.045303 583.0 161.054794 356.0 167.250198 241.0 173.711197 216.0 177.394897 251.0 177.550995 224.0 178.807098 224.0 179.358002 234.0 181.954193 234.0 204.258896 295.0 207.138596 378.0 218.876694 216.0 269.746307 290.0 277.484711 225.0 301.033813 295.0 301.454407 226.0 356.96991 559.0 372.965393 296.0 376.809387 273.0 413.96521 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345868 PEPMASS=308.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_D2_n:scan:26 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345868 SCANS=24329 53.630501 14.0 57.959301 16.0 59.598 15.0 61.2216 16.0 73.6614 13.0 75.673103 15.0 78.574898 13.0 83.172096 18.0 83.475601 14.0 87.007301 20.0 91.857803 15.0 94.3078 16.0 99.007401 157.0 108.3377 17.0 118.049698 66.0 139.0 707.0 155.999298 20.0 157.716293 17.0 162.014297 41.0 189.476303 18.0 198.422104 19.0 212.138 17.0 230.235596 16.0 240.048706 999.0 246.501907 17.0 269.497589 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345869 PEPMASS=453.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 274.0112 Da; putative annotation: N/A; putative formula: C8H11N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:6789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345869 SCANS=24330 56.396198 39.0 59.013 110.0 59.198002 38.0 59.493698 41.0 59.983601 45.0 63.712502 38.0 67.796997 40.0 71.013199 119.0 73.028801 54.0 84.243599 49.0 85.0289 56.0 87.008202 45.0 89.023903 228.0 91.912903 53.0 101.024101 667.0 101.0606 54.0 108.343697 38.0 112.985603 79.0 113.024498 150.0 119.035004 99.0 123.008797 71.0 125.024101 100.0 131.071304 54.0 131.389404 47.0 154.179504 45.0 169.014206 269.0 178.998993 58.0 212.063507 51.0 245.009003 110.0 247.024506 999.0 248.028198 207.0 249.040207 68.0 255.8629 50.0 261.004303 58.0 273.003998 772.0 274.007904 60.0 275.019409 153.0 289.310791 44.0 291.014496 301.0 292.017395 43.0 300.999603 92.0 310.351105 55.0 327.002899 51.0 333.023712 69.0 347.273712 45.0 348.862305 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345870 PEPMASS=227.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 44.9955 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345870 SCANS=24331 59.012699 51.0 60.016102 15.0 71.012703 32.0 72.016197 14.0 74.023598 17.0 78.958099 15.0 87.007698 27.0 88.039299 115.0 89.023399 70.0 90.026604 35.0 96.959 15.0 99.0075 23.0 101.0233 33.0 102.026901 38.0 113.034798 11.0 114.0186 11.0 114.026604 11.0 115.002296 17.0 116.034203 44.0 119.033699 11.0 120.0373 15.0 128.034103 24.0 131.045303 14.0 132.029007 41.0 154.026505 12.0 156.998901 11.0 164.063507 29.0 168.0327 538.0 174.024704 50.0 181.071106 182.0 182.074402 999.0 183.075699 22.0 184.045502 29.0 200.041 26.0 209.949905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345871 PEPMASS=1265.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 778.4779 Da; putative annotation: N/A; putative formula: C46H70N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_GG6_01_8441:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345871 SCANS=24332 73.029503 28.0 101.022797 302.0 103.0382 39.0 113.0243 102.0 119.032997 173.0 125.022499 86.0 131.035004 97.0 137.034103 32.0 143.036301 239.0 158.009506 23.0 159.024796 21.0 161.043198 332.0 162.043503 47.0 163.058105 201.0 173.0439 24.0 179.052505 47.0 205.067307 152.0 206.052795 27.0 207.062805 22.0 221.0634 42.0 229.069901 30.0 245.069794 28.0 247.078201 225.0 261.033508 25.0 265.095612 34.0 280.982697 25.0 323.095703 142.0 325.103912 23.0 342.019897 24.0 367.127289 202.0 391.121002 22.0 409.129211 77.0 455.349915 56.0 469.155396 844.0 470.160614 62.0 471.170197 25.0 496.812408 22.0 509.355286 48.0 509.402893 23.0 569.383179 77.0 587.397583 538.0 588.389282 23.0 749.449585 999.0 750.455872 375.0 751.442688 36.0 791.481628 24.0 1058.552979 23.0 1219.603882 442.0 1220.611572 208.0 1221.631348 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345872 PEPMASS=989.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 324.0989 Da; putative annotation: N/A; putative formula: C13H17N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_17:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345872 SCANS=24333 341.107605 999.0 341.110504 723.0 341.110504 804.0 342.25589 69.0 443.137085 637.0 503.157104 557.0 503.160706 425.0 503.167786 603.0 504.169708 787.0 545.172302 339.0 545.172302 832.0 546.170593 712.0 587.169128 241.0 587.180603 505.0 587.184509 712.0 587.188293 666.0 591.62793 333.0 605.191772 620.0 605.195679 591.0 665.206421 563.0 665.21051 838.0 665.2146 356.0 667.544189 356.0 707.216125 385.0 707.216125 672.0 750.237976 385.0 750.237976 643.0 768.239197 517.0 771.02478 201.0 828.811707 448.0 869.27063 454.0 869.27533 689.0 870.278076 540.0 870.287415 454.0 871.351685 258.0 871.872375 425.0 875.780029 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345873 PEPMASS=559.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 366.1535 Da; putative annotation: N/A; putative formula: C16H30O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_2:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345873 SCANS=24334 53.311699 255.0 55.017899 299.0 56.151901 231.0 57.033501 342.0 59.013 474.0 60.5089 217.0 61.648602 231.0 64.546898 215.0 71.012604 525.0 73.028503 550.0 83.012802 883.0 85.028503 527.0 97.028603 299.0 101.023499 679.0 112.748199 245.0 113.023499 652.0 117.055 610.0 157.050507 374.0 159.065506 829.0 175.061798 331.0 183.006699 261.0 219.538605 999.0 219.563004 456.0 229.345703 226.0 275.114014 295.0 278.091095 229.0 390.261688 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345874 PEPMASS=553.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Sialylgalactose (delta mass: 83.0298 Da; putative annotation: N/A; putative formula: C4H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345874 SCANS=24335 71.011703 65.0 87.008301 974.0 89.025703 292.0 98.053497 153.0 98.062103 881.0 100.039299 658.0 110.057098 406.0 112.033096 614.0 126.058296 999.0 128.033096 175.0 138.063202 409.0 140.069595 641.0 142.050095 277.0 150.053696 190.0 168.056 100.0 170.040802 303.0 262.098785 376.0 265.136902 945.0 265.151306 378.0 266.152496 252.0 290.093506 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345875 PEPMASS=244.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 35.0005 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:3701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345875 SCANS=24336 52.761799 98.0 59.0131 750.0 71.013397 504.0 72.992699 103.0 73.830399 97.0 78.683899 93.0 85.029297 117.0 87.008202 233.0 87.557899 103.0 89.018997 94.0 89.024101 487.0 89.862701 115.0 97.210503 97.0 101.0242 812.0 108.034599 306.0 109.042503 457.0 119.034798 999.0 121.467796 99.0 137.204407 110.0 156.519897 134.0 171.281296 104.0 174.992401 221.0 182.445496 100.0 209.0672 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345876 PEPMASS=481.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 124.0432 Da; putative annotation: N/A; putative formula: C9H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_10:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345876 SCANS=24337 53.807598 162.0 57.033401 217.0 59.012901 422.0 63.941101 200.0 71.012802 319.0 72.992203 375.0 73.028397 382.0 73.0718 166.0 75.007599 252.0 78.957901 293.0 80.964104 327.0 81.033302 174.0 83.0494 158.0 85.028297 286.0 87.007896 427.0 87.044197 182.0 96.959396 195.0 98.479797 180.0 99.007599 224.0 99.0438 213.0 101.0233 181.0 110.974701 503.0 110.983704 281.0 111.007103 156.0 113.023804 291.0 123.031403 187.0 123.0438 220.0 125.0233 244.0 137.022598 196.0 137.060394 251.0 138.055695 174.0 163.040695 171.0 215.105896 158.0 225.652405 378.0 233.221802 192.0 287.09671 178.0 403.101715 241.0 437.151001 587.0 481.161804 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345877 PEPMASS=385.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 192.0521 Da; putative annotation: N/A; putative formula: C3H9N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345877 SCANS=24338 56.169201 28.0 57.223598 26.0 57.434502 36.0 62.108601 26.0 72.442596 34.0 79.745102 31.0 86.937698 35.0 104.153999 29.0 115.658897 34.0 122.533997 32.0 134.036499 56.0 137.422501 34.0 149.060303 178.0 167.389496 31.0 192.042694 361.0 193.050507 999.0 195.7668 32.0 244.180298 32.0 258.591309 37.0 288.743896 34.0 303.495087 60.0 303.512787 94.0 339.111786 48.0 341.10321 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345878 PEPMASS=388.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fumaritine N-oxide (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345878 SCANS=24339 59.5476 38.0 70.437897 41.0 71.582603 48.0 94.705498 39.0 96.571098 40.0 97.033798 41.0 126.216202 47.0 132.051407 50.0 150.158493 40.0 157.859406 43.0 169.675903 46.0 210.991196 54.0 217.066101 75.0 227.503006 45.0 243.427094 39.0 282.076691 56.0 283.084412 127.0 284.092896 61.0 287.080505 52.0 296.092896 77.0 303.505005 50.0 311.115997 501.0 313.095703 45.0 326.138885 80.0 339.015686 56.0 355.104797 130.0 359.409088 41.0 361.883606 48.0 370.129486 999.0 373.115601 122.0 388.00351 268.0 388.140015 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345879 PEPMASS=333.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:6201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345879 SCANS=24340 116.688698 11.0 125.024101 55.0 137.024307 28.0 138.678207 13.0 148.744507 21.0 165.019104 999.0 166.0224 51.0 167.034698 114.0 173.541397 172.0 183.029694 149.0 184.784607 15.0 206.071899 15.0 207.029907 68.0 266.725494 15.0 274.715302 14.0 289.072693 92.0 315.052307 379.0 316.054199 28.0 318.951813 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345880 PEPMASS=743.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 564.1465 Da; putative annotation: N/A; putative formula: C24H40N2OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_2:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345880 SCANS=24341 88.039597 61.0 89.023003 231.0 92.926697 734.0 92.932098 110.0 94.923798 452.0 96.921097 114.0 96.958702 999.0 97.028099 250.0 101.023003 652.0 103.923897 64.0 113.022903 245.0 115.038803 93.0 119.033699 84.0 125.023399 142.0 127.049896 167.0 128.0336 187.0 143.033707 247.0 145.341095 74.0 161.044495 611.0 179.054596 290.0 203.055405 141.0 221.065994 630.0 260.93399 67.0 263.075104 114.0 274.616486 76.0 291.169708 90.0 323.097595 88.0 383.119995 252.0 425.129791 173.0 743.344482 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345881 PEPMASS=390.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 88.0279 Da; putative annotation: N/A; putative formula: C2H4N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:4814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345881 SCANS=24342 96.010696 140.0 180.067398 576.0 208.109299 620.0 284.124786 483.0 303.115204 499.0 346.174713 999.0 390.160309 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345882 PEPMASS=248.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G2_1-:scan:3956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345882 SCANS=24343 58.436901 33.0 111.992203 26.0 112.499001 23.0 134.0616 243.0 160.041199 213.0 178.049896 999.0 204.028198 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345883 PEPMASS=213.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 52.0309 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S2:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345883 SCANS=24344 55.019402 290.0 57.037701 148.0 59.014 100.0 68.997101 54.0 69.0336 433.0 71.048798 110.0 73.030998 613.0 78.917099 174.0 83.015999 178.0 85.029999 180.0 87.044502 182.0 97.031303 289.0 99.044601 422.0 111.039803 137.0 113.022903 624.0 113.057404 139.0 123.047897 72.0 124.019302 436.0 125.022903 947.0 127.040398 331.0 127.078499 294.0 129.054596 148.0 136.049393 456.0 139.039398 461.0 139.046906 653.0 139.089493 307.0 141.045593 155.0 151.004807 481.0 151.036896 481.0 151.080093 361.0 151.086594 80.0 153.018097 242.0 153.056503 645.0 153.080505 323.0 154.066895 324.0 169.099396 424.0 171.035202 170.0 195.062393 137.0 213.079498 999.0 213.108795 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345884 PEPMASS=447.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:102040"" (delta mass: 67.9976 Da; putative annotation: N/A; putative formula: C2N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_B_NEG:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345884 SCANS=24345 51.536201 64.0 61.038799 58.0 67.356003 52.0 69.179901 57.0 72.760803 58.0 90.034698 55.0 102.295799 54.0 111.378899 57.0 115.919701 107.0 174.955307 85.0 183.1026 103.0 225.178894 156.0 241.589706 61.0 291.196106 212.0 303.161499 57.0 313.186493 58.0 317.177002 102.0 335.186707 792.0 357.167786 163.0 361.166504 166.0 379.174988 999.0 379.2229 67.0 401.157013 222.0 412.901093 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345885 PEPMASS=1155.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 976.4807 Da; putative annotation: N/A; putative formula: C51H64N10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345885 SCANS=24346 83.012901 27.0 85.028397 144.0 87.007401 16.0 89.023399 281.0 95.013 70.0 97.028297 28.0 99.007896 18.0 101.023399 372.0 113.023399 536.0 113.032402 22.0 119.033699 54.0 124.015099 77.0 125.023399 88.0 129.707108 13.0 131.034195 63.0 143.034103 71.0 149.045105 65.0 161.032898 20.0 161.0448 999.0 179.056 61.0 287.074005 19.0 299.383209 15.0 303.1492 57.0 323.098114 76.0 347.094208 16.0 355.599609 16.0 431.24649 14.0 498.496094 16.0 555.370911 21.0 567.367798 18.0 591.168823 21.0 753.446777 56.0 765.434875 27.0 795.455017 16.0 897.485229 68.0 909.48822 16.0 915.494324 290.0 957.513794 96.0 1059.535156 67.0 1077.546753 86.0 1119.562134 74.0 1155.539429 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345886 PEPMASS=1045.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 866.4676 Da; putative annotation: N/A; putative formula: C46H66N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345886 SCANS=24347 83.012703 37.0 85.028503 159.0 87.008003 25.0 89.017502 36.0 89.023399 411.0 95.012497 62.0 95.979401 20.0 97.028297 53.0 98.1633 21.0 101.0233 248.0 101.2528 23.0 113.016296 12.0 113.023399 563.0 116.169197 36.0 119.033897 79.0 125.023598 50.0 126.904099 30.0 129.804398 20.0 131.034195 52.0 142.026093 64.0 143.034103 123.0 149.045105 23.0 161.044693 148.0 161.320908 22.0 179.055893 88.0 303.136505 50.0 409.311188 32.0 427.322388 171.0 506.681213 24.0 523.356384 25.0 553.353821 49.0 571.364319 90.0 703.408325 156.0 721.423584 161.0 733.418579 83.0 751.432312 41.0 883.477722 556.0 968.974915 27.0 1045.524902 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345887 PEPMASS=539.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01048 Hexahydrocurcumin (delta mass: 166.0637 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin2:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345887 SCANS=24348 79.956001 71.0 108.020599 90.0 109.028603 156.0 121.028198 432.0 122.036102 141.0 123.044197 220.0 134.036301 104.0 135.044403 112.0 137.023605 192.0 139.038498 75.0 139.232407 74.0 144.356903 74.0 146.035904 100.0 147.044006 170.0 148.052094 80.0 149.060104 336.0 151.039398 212.0 161.059296 102.0 162.838196 109.0 163.0392 156.0 164.046906 310.0 165.054504 565.0 177.053299 86.0 179.070404 328.0 195.065399 103.0 224.977097 112.0 283.03299 80.0 299.091888 180.0 300.099396 143.0 329.104004 157.0 341.099915 88.0 343.118591 183.0 357.134003 82.0 359.113892 106.0 361.130096 102.0 362.136597 91.0 367.878296 75.0 375.18219 270.0 376.149994 106.0 441.169312 88.0 444.156189 107.0 459.182495 390.0 477.188904 72.0 492.185211 96.0 493.18399 96.0 495.202911 146.0 507.203888 504.0 521.219788 145.0 524.205994 134.0 539.238708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345888 PEPMASS=359.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 17.9671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096877_n:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345888 SCANS=24349 51.840199 109.0 54.119301 100.0 59.012199 193.0 71.012199 247.0 74.815598 126.0 75.006897 176.0 77.416397 126.0 77.550102 115.0 78.957298 164.0 87.007004 167.0 89.023201 247.0 89.804802 121.0 92.926201 131.0 96.958603 999.0 97.027802 171.0 98.153801 124.0 99.007599 177.0 101.022903 438.0 106.603699 138.0 113.022697 411.0 117.017502 308.0 119.033997 196.0 128.034103 361.0 128.364899 128.0 129.037201 195.0 139.0 285.0 143.033798 176.0 159.028595 231.0 161.045105 297.0 178.896194 189.0 179.054794 182.0 201.059998 224.0 233.065796 368.0 238.877396 265.0 245.066803 675.0 260.876709 157.0 260.932404 147.0 300.992004 579.0 323.099091 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345889 PEPMASS=295.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345889 SCANS=24350 57.0331 145.0 59.012402 333.0 71.012398 239.0 71.048599 83.0 72.9916 356.0 73.028 56.0 75.007301 280.0 78.957603 72.0 85.028 100.0 87.007401 251.0 89.023003 255.0 96.958702 999.0 96.968102 58.0 99.007301 120.0 99.0438 245.0 101.022903 137.0 105.017998 87.0 109.028198 71.0 113.023102 112.0 115.002502 275.0 115.038902 256.0 118.940697 55.0 123.0439 198.0 125.0233 97.0 126.903801 207.0 131.033707 77.0 133.049393 96.0 137.023499 61.0 143.033707 54.0 143.049896 68.0 149.008301 106.0 151.0392 78.0 151.060196 80.0 157.013 202.0 161.059601 54.0 163.039398 72.0 163.060196 76.0 171.044205 57.0 175.0242 315.0 175.060593 134.0 179.070206 88.0 189.054901 929.0 207.029007 70.0 207.066193 101.0 233.045502 245.0 251.077698 143.0 295.013885 61.0 295.042389 61.0 295.068909 159.0 295.102112 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345890 PEPMASS=485.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.1627 Da; putative annotation: N/A; putative formula: C10H24N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345890 SCANS=24351 57.033798 193.0 59.013 238.0 68.994797 190.0 69.0336 165.0 71.013 286.0 72.992302 168.0 73.028397 995.0 74.031898 78.0 75.007797 177.0 81.033699 72.0 83.0494 182.0 85.028397 703.0 87.008003 248.0 87.044098 106.0 95.012703 181.0 96.959099 296.0 97.028503 186.0 97.064796 69.0 99.007698 751.0 99.044296 252.0 101.022903 77.0 111.008102 105.0 111.044098 146.0 112.984802 396.0 113.023399 596.0 115.039398 87.0 117.018204 77.0 121.065102 153.0 123.008003 100.0 123.044197 98.0 123.080704 97.0 125.059799 103.0 129.054901 81.0 131.070602 125.0 137.059998 85.0 137.096603 70.0 139.076294 188.0 141.018402 999.0 151.076599 72.0 159.029495 124.0 167.070297 78.0 218.355606 220.0 218.381302 142.0 221.688507 70.0 251.130203 89.0 263.165985 96.0 303.296295 78.0 307.153687 90.0 325.167297 346.0 367.211304 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345891 PEPMASS=701.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benserazide (delta mass: 445.4026 Da; putative annotation: N/A; putative formula: C28H51N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_66:scan:25128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345891 SCANS=24352 255.225998 272.0 255.693298 272.0 256.089813 999.0 256.232208 989.0 282.023193 809.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345892 PEPMASS=348.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 82.0092 Da; putative annotation: N/A; putative formula: C3H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:2-2:scan:3741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345892 SCANS=24353 50.4011 14.0 53.135799 12.0 55.304699 15.0 59.013802 13.0 66.034798 34.0 71.013702 17.0 72.009201 21.0 84.045502 117.0 102.056 16.0 103.7295 14.0 112.040703 17.0 113.476997 15.0 114.056297 17.0 116.035103 23.0 124.037804 16.0 146.046097 999.0 156.770905 14.0 168.028107 209.0 207.927902 69.0 207.948807 18.0 228.048599 55.0 266.088287 224.0 304.980988 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345893 PEPMASS=435.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 255.9884 Da; putative annotation: N/A; putative formula: C8H5N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345893 SCANS=24354 53.756901 13.0 55.181999 11.0 59.012402 80.0 71.012398 205.0 72.9916 33.0 73.028 33.0 75.007301 254.0 78.957497 193.0 79.956299 15.0 80.9636 29.0 85.027901 169.0 87.007301 170.0 89.022903 43.0 94.490196 17.0 95.012497 27.0 96.958603 999.0 96.964104 16.0 99.007004 75.0 101.023003 24.0 103.002296 15.0 106.449799 15.0 109.416397 15.0 113.023003 370.0 115.002296 141.0 117.0177 52.0 125.023102 25.0 134.431793 16.0 141.017502 22.0 150.969696 17.0 152.985107 44.0 157.012604 53.0 161.044403 224.0 161.678101 16.0 175.023804 259.0 179.055099 313.0 252.171295 16.0 253.627197 16.0 254.9814 696.0 259.012207 39.0 337.080414 16.0 349.945587 17.0 355.087494 948.0 434.811798 29.0 434.998413 18.0 435.043915 697.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345894 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of xylitol CollisionEnergy:102040 (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345894 SCANS=24355 54.4562 118.0 57.033699 354.0 58.386002 139.0 59.012901 310.0 69.033798 192.0 71.012802 191.0 71.049301 173.0 72.992203 494.0 73.028397 579.0 75.007896 199.0 83.012604 135.0 83.0494 157.0 85.028503 621.0 87.007797 576.0 87.044296 234.0 97.028702 224.0 97.064796 206.0 99.007698 275.0 99.044296 243.0 101.023804 229.0 103.516998 114.0 109.065002 123.0 111.007698 159.0 111.044601 235.0 113.0233 130.0 115.0392 248.0 124.312599 130.0 125.060303 273.0 129.018707 439.0 131.034103 187.0 137.060501 204.0 139.075897 159.0 145.0504 128.0 151.076401 236.0 159.101807 153.0 161.071701 404.0 163.356705 146.0 165.0914 166.0 189.066299 905.0 195.065094 220.0 213.076797 134.0 217.061905 176.0 225.734894 216.0 227.092697 453.0 236.954407 118.0 261.880798 130.0 271.082794 231.0 271.116791 169.0 289.090515 472.0 289.128296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345895 PEPMASS=907.808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 728.7519 Da; putative annotation: N/A; putative formula: C49H96N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1876:QC_ESTD10000nM_LILY_fiaDIA_posneg_2:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345895 SCANS=24356 64.097397 354.0 71.013802 508.0 71.032898 329.0 71.524399 276.0 89.024498 999.0 101.024498 927.0 112.340698 305.0 113.024399 553.0 119.035004 344.0 124.625702 347.0 151.112595 368.0 161.045807 411.0 182.165298 329.0 199.518005 337.0 211.487701 338.0 537.510925 414.0 692.195374 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345896 PEPMASS=355.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 118.0789 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345896 SCANS=24357 50.082699 169.0 57.033501 734.0 59.012798 999.0 71.013 253.0 71.049004 251.0 72.991898 473.0 73.028297 449.0 83.0495 271.0 85.028099 326.0 87.007401 619.0 87.044197 308.0 95.048599 155.0 96.959 166.0 97.027901 317.0 97.064697 316.0 99.043999 219.0 109.064499 277.0 111.043999 273.0 113.0243 184.0 113.059196 198.0 121.065697 159.0 123.044197 169.0 123.079102 288.0 125.059402 336.0 125.095299 162.0 135.080307 247.0 137.095703 321.0 139.075195 260.0 149.097198 223.0 151.075104 228.0 151.111099 217.0 163.110992 200.0 165.090698 220.0 169.085007 640.0 175.111801 158.0 177.127304 192.0 179.106705 269.0 181.086197 162.0 191.1073 244.0 193.083603 160.0 193.121307 168.0 205.120697 241.0 205.158707 297.0 223.129898 162.0 231.139694 203.0 249.148407 313.0 267.157715 331.0 293.145996 190.0 311.145294 202.0 355.157593 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345897 PEPMASS=432.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 129.0445 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345897 SCANS=24358 102.0569 216.0 128.036499 745.0 146.048492 694.0 182.051498 461.0 257.082886 411.0 311.087799 151.0 355.075989 965.0 414.113892 515.0 414.130615 999.0 432.134888 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345898 PEPMASS=466.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 273.1362 Da; putative annotation: N/A; putative formula: C16H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine05_Top10_NEG:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345898 SCANS=24359 71.012604 190.0 71.013199 325.0 71.013702 423.0 71.014297 325.0 71.0149 184.0 72.992104 188.0 72.992699 290.0 72.993301 275.0 72.993896 168.0 85.027901 204.0 85.028603 387.0 85.029404 556.0 85.030098 482.0 85.030899 289.0 113.022102 382.0 113.0233 708.0 113.024399 999.0 113.025497 857.0 113.026703 515.0 113.027802 200.0 173.043106 212.0 173.045197 429.0 173.047394 640.0 173.0495 583.0 173.051697 362.0 173.053802 158.0 188.065598 202.0 188.0681 451.0 188.070496 719.0 188.072998 733.0 188.075394 473.0 188.077896 228.0 193.032196 145.0 193.034698 226.0 193.037292 216.0 193.039795 131.0 203.091797 210.0 203.094498 324.0 203.097305 308.0 203.100006 192.0 218.115097 123.0 218.118195 203.0 218.121201 198.0 218.124298 123.0 290.128204 134.0 290.132904 322.0 290.137604 526.0 290.142212 559.0 290.146912 369.0 290.151611 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345899 PEPMASS=205.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345899 SCANS=24360 53.2202 30.0 55.017502 80.0 57.033298 218.0 59.0126 233.0 62.818901 27.0 66.834503 35.0 69.033203 265.0 71.009003 52.0 71.012497 667.0 71.049004 62.0 72.991699 344.0 73.028198 315.0 74.816597 33.0 75.007401 213.0 81.033203 206.0 82.875198 33.0 83.012497 900.0 83.048798 49.0 85.028198 310.0 87.007301 225.0 87.0438 640.0 89.023003 63.0 95.012398 63.0 95.049103 52.0 97.028297 152.0 99.0075 264.0 99.0438 252.0 101.023003 263.0 102.818398 28.0 111.007797 30.0 113.022903 243.0 115.002502 42.0 115.038597 49.0 117.018097 31.0 117.054497 40.0 119.073196 33.0 121.992798 26.0 125.023201 243.0 127.002296 164.0 129.017303 52.0 143.033798 195.0 159.029007 79.0 160.800003 32.0 161.044098 260.0 175.060303 216.0 187.024002 305.0 187.061401 38.0 205.0345 999.0 205.049103 24.0 205.070908 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345900 PEPMASS=401.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345900 SCANS=24361 57.033501 253.0 59.012798 863.0 71.013 449.0 72.992302 867.0 73.028397 772.0 75.007797 627.0 81.0336 200.0 83.012703 226.0 83.049103 253.0 85.028702 546.0 87.008102 780.0 87.044296 208.0 95.049004 302.0 97.028702 526.0 99.007797 288.0 99.043999 338.0 101.023399 326.0 109.028198 267.0 111.007896 221.0 111.044098 346.0 113.0233 285.0 115.039497 190.0 121.065002 267.0 123.043999 392.0 125.0233 199.0 125.059799 274.0 133.065308 188.0 135.044006 228.0 135.080704 202.0 137.059601 313.0 139.038605 311.0 139.075806 281.0 141.054993 192.0 149.060501 222.0 151.075394 254.0 153.054596 188.0 163.075806 236.0 165.091797 260.0 167.070602 240.0 177.091705 295.0 179.070099 289.0 191.070694 213.0 195.1017 288.0 205.086304 243.0 218.954895 823.0 219.1026 188.0 325.127502 208.0 369.117706 215.0 401.134186 999.0 401.185791 668.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345901 PEPMASS=577.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 195.1509 Da; putative annotation: N/A; putative formula: C9H17N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:11230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345901 SCANS=24362 50.721001 240.0 51.348 206.0 52.5508 213.0 55.9958 252.0 59.013199 664.0 62.277401 233.0 71.013199 789.0 71.592697 262.0 73.933197 244.0 76.652199 274.0 81.981697 283.0 81.984299 271.0 85.029099 515.0 89.024101 532.0 91.912399 291.0 91.914703 429.0 98.123299 290.0 101.024399 999.0 112.166901 278.0 112.985802 582.0 113.024498 709.0 126.820099 263.0 143.984802 275.0 152.453903 305.0 161.0457 880.0 169.014297 773.0 174.955902 500.0 176.687103 252.0 208.514999 261.0 231.021393 311.0 263.71521 312.0 285.040192 849.0 326.941803 322.0 382.134186 324.0 399.238403 389.0 403.621613 267.0 420.224487 314.0 457.917114 326.0 471.708008 300.0 513.073975 309.0 560.273682 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345902 PEPMASS=228.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01167 Epinephrine (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345902 SCANS=24363 59.0154 921.0 122.061096 442.0 156.101105 999.0 164.070206 768.0 184.131699 271.0 210.114197 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345903 PEPMASS=437.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 258.1831 Da; putative annotation: N/A; putative formula: C14H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:9578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345903 SCANS=24364 50.484901 241.0 51.427399 245.0 52.981499 260.0 53.683998 294.0 56.739201 231.0 59.013199 299.0 59.7673 284.0 60.298 248.0 60.5382 236.0 60.676498 282.0 63.523201 271.0 68.103401 246.0 71.013298 572.0 72.966797 317.0 74.560303 284.0 75.1465 275.0 85.029099 392.0 89.0242 434.0 89.723701 356.0 90.4067 304.0 91.263901 281.0 101.0243 835.0 101.060501 359.0 103.039902 439.0 107.554901 330.0 113.0243 412.0 120.0485 307.0 128.212204 345.0 136.3526 280.0 138.2659 334.0 161.045593 360.0 176.883896 333.0 256.387299 309.0 280.668488 311.0 300.016907 322.0 300.998413 553.0 380.917297 349.0 387.617706 333.0 391.233795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345904 PEPMASS=439.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 262.0486 Da; putative annotation: N/A; putative formula: C14H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_047:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345904 SCANS=24365 51.017101 226.0 57.033298 358.0 58.7113 189.0 59.0126 999.0 69.033798 229.0 71.013 278.0 72.991798 750.0 73.027901 373.0 75.007599 202.0 81.034203 179.0 83.048798 347.0 85.028099 369.0 87.007301 662.0 87.043701 228.0 95.049202 276.0 97.028099 342.0 97.065201 251.0 99.0065 333.0 99.043602 367.0 101.0233 341.0 109.0644 228.0 111.007599 265.0 111.042801 252.0 113.022598 244.0 113.893997 185.0 116.926804 470.0 125.023003 227.0 125.060097 204.0 135.080597 313.0 147.078995 257.0 163.077896 220.0 175.109894 267.0 177.0495 223.0 177.122894 187.0 183.116699 231.0 187.075806 222.0 189.088898 265.0 199.109207 196.0 201.090393 216.0 201.126404 703.0 205.086105 185.0 219.139893 233.0 227.147202 206.0 245.115906 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345905 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-D-Xylobiose (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345905 SCANS=24366 57.0336 294.0 59.012798 509.0 71.012802 285.0 72.992302 556.0 73.028503 640.0 75.007797 379.0 81.033501 217.0 85.028603 250.0 87.007698 597.0 97.028801 308.0 97.0644 201.0 99.007698 273.0 99.044296 308.0 101.023598 192.0 107.0494 210.0 109.028603 264.0 113.023499 349.0 115.039497 290.0 121.064796 274.0 123.044296 313.0 125.023903 242.0 125.060204 267.0 127.039803 195.0 137.060394 222.0 149.060303 219.0 151.039093 239.0 153.054504 262.0 161.059601 225.0 161.096497 232.0 165.055099 196.0 175.076294 250.0 175.111801 201.0 187.076996 218.0 189.091202 202.0 193.086197 220.0 201.091995 202.0 203.107803 203.0 213.092697 201.0 215.107101 215.0 219.676102 372.0 219.702103 493.0 229.123093 285.0 245.118195 196.0 261.113892 208.0 291.12619 218.0 303.154388 193.0 315.125488 215.0 407.171509 439.0 421.150696 250.0 453.151794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345906 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 260.105 Da; putative annotation: N/A; putative formula: C15H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345906 SCANS=24367 57.033699 394.0 59.012901 803.0 69.033699 387.0 71.0131 259.0 72.992104 751.0 73.028503 999.0 75.008003 539.0 83.049301 320.0 85.028503 337.0 87.007797 650.0 95.049599 384.0 97.028603 441.0 99.044197 489.0 101.023201 407.0 107.0495 266.0 109.028603 269.0 110.0242 292.0 111.044197 386.0 113.023499 374.0 115.039001 343.0 116.9272 259.0 121.065102 332.0 123.044296 349.0 125.023697 513.0 127.039101 347.0 137.060104 569.0 149.060104 444.0 151.076096 302.0 153.055695 315.0 157.065704 259.0 161.060699 263.0 165.055099 322.0 173.060501 265.0 175.075897 377.0 179.070602 308.0 201.091995 258.0 213.091599 322.0 215.106995 419.0 220.588394 621.0 220.6147 370.0 227.107605 268.0 235.098404 270.0 245.118896 368.0 257.119202 400.0 259.09671 309.0 315.124115 384.0 333.135315 319.0 377.128815 525.0 409.152008 324.0 421.116089 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345907 PEPMASS=249.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 86.0001 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345907 SCANS=24368 51.206299 83.0 59.012798 248.0 71.013 227.0 85.028603 161.0 97.6632 90.0 100.075104 113.0 101.023598 208.0 113.022903 141.0 130.086304 185.0 130.536896 87.0 131.089996 159.0 147.044205 124.0 149.955002 76.0 163.060501 621.0 164.071198 240.0 165.074707 560.0 177.055496 103.0 189.056198 113.0 205.088593 108.0 234.053894 143.0 234.079407 999.0 248.973694 402.0 249.040405 354.0 249.076996 396.0 249.1026 177.0 249.130493 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345908 PEPMASS=478.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 315.8757 Da; putative annotation: N/A; putative formula: C6H8N2O-1S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-13-Neg_01_5827:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345908 SCANS=24369 101.024399 758.0 103.038101 295.0 113.024002 329.0 113.3657 92.0 115.039597 211.0 118.994202 126.0 119.034897 203.0 119.122902 130.0 125.0979 260.0 131.034607 276.0 143.033905 272.0 143.353394 88.0 145.051895 142.0 152.995697 195.0 163.059097 513.0 179.055893 161.0 183.139404 157.0 186.2099 103.0 196.963699 80.0 205.071106 704.0 243.115906 130.0 247.071793 199.0 260.352295 92.0 287.885193 153.0 290.94751 184.0 335.214996 188.0 384.934113 161.0 435.226196 999.0 436.231506 172.0 437.019989 119.0 437.369293 145.0 437.613892 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345909 PEPMASS=214.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345909 SCANS=24370 98.025002 55.0 103.758904 41.0 108.045799 69.0 108.625702 43.0 109.065697 84.0 115.076103 173.0 116.719902 44.0 122.0606 87.0 124.040604 47.0 124.076698 186.0 126.092499 50.0 128.035202 292.0 131.536804 43.0 140.557693 42.0 152.071594 999.0 152.106995 46.0 168.066803 51.0 170.027893 47.0 170.082199 129.0 170.118103 61.0 171.065994 87.0 196.061707 219.0 206.530304 41.0 214.072098 681.0 214.1091 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345910 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 432.1778 Da; putative annotation: N/A; putative formula: C15H32N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:8340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345910 SCANS=24371 51.655602 112.0 55.8386 119.0 59.010101 107.0 59.013199 819.0 60.345402 114.0 60.490799 130.0 60.518501 110.0 62.686001 113.0 70.041901 153.0 71.013298 504.0 73.028999 338.0 77.191803 142.0 82.926498 146.0 83.013397 145.0 85.029099 178.0 87.026398 166.0 89.024101 262.0 90.700104 129.0 91.096199 127.0 100.734802 147.0 101.0242 508.0 102.846603 135.0 107.050499 130.0 108.002701 122.0 112.283699 121.0 112.985497 324.0 113.024399 206.0 114.318901 151.0 125.0242 425.0 137.024902 145.0 153.426193 157.0 169.014206 999.0 174.325699 136.0 217.086899 276.0 239.190994 143.0 247.023697 162.0 279.229797 154.0 282.089813 154.0 286.974213 156.0 300.99881 179.0 313.456512 145.0 329.140106 189.0 481.701202 146.0 491.191193 384.0 503.191986 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345911 PEPMASS=503.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 146.0657 Da; putative annotation: N/A; putative formula: C10H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345911 SCANS=24372 57.033699 288.0 59.012901 634.0 69.0336 285.0 69.869301 159.0 71.012901 639.0 71.6194 153.0 72.992203 460.0 73.028603 999.0 75.007698 391.0 77.038803 208.0 82.188698 188.0 83.012497 212.0 85.028397 678.0 87.007698 448.0 87.043999 380.0 88.271698 156.0 95.012497 168.0 95.049301 204.0 97.028297 369.0 99.007797 302.0 99.044296 227.0 101.023102 549.0 109.028397 329.0 111.007103 189.0 111.044296 336.0 113.023598 188.0 113.059898 256.0 115.038803 190.0 123.043999 280.0 125.059502 307.0 127.039398 213.0 129.018295 177.0 137.059906 355.0 139.039597 223.0 149.060394 272.0 162.839096 206.0 163.075394 221.0 191.070602 260.0 207.1026 201.0 218.6539 965.0 218.681595 934.0 289.146698 176.0 303.153412 363.0 384.143097 193.0 467.188904 193.0 503.202209 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345912 PEPMASS=315.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 116.9922 Da; putative annotation: N/A; putative formula: H-1N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC02:scan:27506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345912 SCANS=24373 184.017303 166.0 185.007996 143.0 198.035507 210.0 199.029602 299.0 199.031799 359.0 200.185699 71.0 202.026794 159.0 211.030396 238.0 224.002808 149.0 225.0457 180.0 225.052795 145.0 227.054901 349.0 227.061996 125.0 227.061996 178.0 227.064407 149.0 228.054398 190.0 228.068802 159.0 229.029694 155.0 229.041702 121.0 253.043396 127.0 271.030792 101.0 271.030792 198.0 271.043915 180.0 271.046509 165.0 271.049103 97.0 271.051697 163.0 271.051697 196.0 271.051697 266.0 271.051697 404.0 271.054413 123.0 271.054413 172.0 271.054413 252.0 271.693115 61.0 272.059906 109.0 272.059906 155.0 273.15921 63.0 297.010803 210.0 315.012909 184.0 315.0242 289.0 315.027008 236.0 315.0354 206.0 315.0383 176.0 315.041107 117.0 315.041107 168.0 315.041107 228.0 315.041107 299.0 315.041107 999.0 315.043915 353.0 315.043915 430.0 315.046692 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345913 PEPMASS=217.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 128.0556 Da; putative annotation: N/A; putative formula: CH4N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_13_T10_NEG:scan:4894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345913 SCANS=24374 59.012402 169.0 59.012901 222.0 59.013302 216.0 59.013699 153.0 71.012299 208.0 71.012901 365.0 71.013397 488.0 71.014 394.0 71.014603 229.0 72.991997 148.0 72.992599 207.0 72.993202 203.0 72.993797 142.0 75.007004 138.0 75.007599 331.0 75.008202 450.0 75.008797 378.0 75.009399 226.0 88.037903 135.0 88.038696 455.0 88.039497 795.0 88.040298 999.0 88.0411 736.0 88.041801 407.0 89.022301 135.0 89.023102 288.0 89.023903 449.0 89.024696 437.0 89.025497 266.0 111.042503 201.0 111.043602 388.0 111.044701 556.0 111.045799 475.0 111.046898 280.0 116.933197 144.0 116.934402 171.0 116.9356 136.0 128.031296 139.0 128.0327 349.0 128.033997 578.0 128.0354 641.0 128.036804 438.0 128.038193 225.0 129.055496 155.0 199.0728 137.0 217.027206 159.0 217.030197 312.0 217.033203 468.0 217.036301 438.0 217.039307 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345914 PEPMASS=521.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 328.2985 Da; putative annotation: N/A; putative formula: C21H36N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345914 SCANS=24375 55.017502 31.0 57.0331 42.0 57.927299 38.0 59.012501 280.0 63.022598 105.0 64.025803 29.0 65.001999 76.0 71.008499 16.0 71.012398 242.0 72.991501 17.0 73.028099 45.0 78.957603 33.0 81.033203 77.0 82.036301 15.0 83.012299 49.0 85.028198 84.0 87.007401 14.0 89.023102 81.0 95.012299 19.0 101.023003 139.0 105.033096 36.0 106.0364 21.0 107.012199 25.0 108.020203 24.0 109.027901 22.0 111.007301 16.0 113.023003 77.0 119.033501 40.0 119.0485 18.0 123.0438 15.0 147.043793 29.0 149.022995 52.0 150.026398 25.0 152.009506 17.0 161.044296 17.0 163.074997 17.0 191.033798 999.0 191.051804 17.0 192.037201 619.0 192.054901 18.0 193.038895 408.0 193.087601 15.0 201.148407 31.0 205.048904 17.0 233.045197 19.0 359.279999 231.0 477.115814 16.0 477.178894 14.0 521.213928 65.0 521.33313 676.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345915 PEPMASS=1189.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1028.256 Da; putative annotation: N/A; putative formula: C46H53N4O17PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B5:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345915 SCANS=24376 57.283199 200.0 62.621101 222.0 71.014198 832.0 72.9935 304.0 73.029701 236.0 78.959503 265.0 83.014397 314.0 85.029999 594.0 87.009499 611.0 89.025398 242.0 97.0298 201.0 101.024803 263.0 112.040901 218.0 113.024902 999.0 125.025299 642.0 126.056396 241.0 142.0522 256.0 143.035599 226.0 154.051895 386.0 161.046707 449.0 201.952698 173.0 233.518402 194.0 242.869202 186.0 262.095612 192.0 270.526703 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345916 PEPMASS=781.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 618.2757 Da; putative annotation: N/A; putative formula: C27H46N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345916 SCANS=24377 55.017899 236.0 67.285103 170.0 69.880402 160.0 71.012901 407.0 80.932602 180.0 83.012802 883.0 85.028099 170.0 93.041801 166.0 97.027901 176.0 99.008003 211.0 100.789101 163.0 101.023499 686.0 113.023399 454.0 117.054604 649.0 125.023804 429.0 141.055099 468.0 145.050293 323.0 155.199799 190.0 159.065903 999.0 192.082596 209.0 210.752899 209.0 219.0867 249.0 220.493195 636.0 279.106995 545.0 337.149902 607.0 363.453796 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345917 PEPMASS=414.889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 57.7851 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096961_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345917 SCANS=24378 53.3764 57.0 54.401501 68.0 57.41 66.0 59.012299 184.0 59.352901 58.0 61.9869 64.0 67.225098 62.0 71.012199 214.0 71.427696 65.0 72.991402 193.0 75.007202 222.0 82.746101 67.0 85.028297 90.0 85.121201 77.0 87.007401 106.0 89.022903 221.0 92.926598 999.0 94.923599 966.0 96.920601 288.0 96.958397 144.0 101.023102 147.0 105.018204 113.0 113.023003 174.0 119.033798 111.0 119.945602 84.0 129.017899 87.0 131.033997 83.0 150.885406 103.0 152.882294 123.0 162.295395 70.0 167.019897 203.0 176.899994 126.0 178.8974 200.0 179.054993 105.0 195.050598 76.0 210.843201 96.0 212.864197 158.0 214.860901 194.0 222.894196 120.0 228.843506 307.0 230.839798 284.0 236.855896 476.0 238.853302 196.0 260.882904 261.0 272.82251 100.0 288.799103 200.0 294.817291 84.0 296.81311 219.0 320.836487 80.0 357.104401 741.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345918 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345918 SCANS=24379 53.900101 57.0 55.871899 56.0 58.868999 54.0 59.013 443.0 61.0285 84.0 67.017998 60.0 71.013496 111.0 72.992401 999.0 72.996201 99.0 75.008202 106.0 83.013397 95.0 87.0084 136.0 99.008797 87.0 101.024101 104.0 108.021202 160.0 115.003899 158.0 132.842194 72.0 135.029694 192.0 135.045303 120.0 137.024597 81.0 151.039703 347.0 163.039993 149.0 173.311401 70.0 175.024597 344.0 176.047607 74.0 178.063705 154.0 179.0345 119.0 191.071396 96.0 207.029907 82.0 217.071198 503.0 221.0439 82.0 223.025101 161.0 225.040894 164.0 237.076797 106.0 253.035004 92.0 259.523804 80.0 283.267914 69.0 343.0672 158.0 343.140106 688.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345919 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 248.1054 Da; putative annotation: N/A; putative formula: C7H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345919 SCANS=24380 57.0336 256.0 59.013 823.0 69.0336 250.0 71.012901 454.0 72.992104 999.0 73.028603 957.0 75.007797 525.0 81.033501 309.0 83.012604 299.0 83.0494 217.0 85.028603 536.0 87.007896 782.0 87.043999 329.0 95.049004 234.0 97.028603 392.0 99.008003 429.0 99.044197 330.0 101.0233 442.0 103.002502 241.0 107.0494 363.0 109.028397 230.0 111.007797 263.0 111.043999 359.0 113.023499 346.0 115.039398 253.0 115.919701 237.0 123.044296 489.0 125.023598 311.0 125.059998 293.0 127.039101 318.0 129.018402 204.0 137.059906 262.0 143.034103 203.0 149.060303 260.0 151.0755 255.0 153.054794 293.0 160.841507 241.0 161.096695 207.0 165.054993 280.0 177.055496 242.0 177.091202 212.0 179.070694 226.0 191.070602 250.0 218.922195 239.0 218.9478 881.0 231.104202 235.0 247.098694 205.0 263.092896 219.0 273.113495 219.0 485.182495 962.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345920 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 304.1318 Da; putative annotation: N/A; putative formula: C17H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345920 SCANS=24381 55.0182 162.0 57.0336 278.0 59.012901 444.0 71.012901 265.0 72.992203 465.0 73.028603 569.0 75.007896 268.0 81.033798 174.0 83.012802 202.0 85.028503 305.0 87.008003 435.0 87.044296 175.0 97.028297 331.0 99.008202 141.0 99.044197 304.0 101.023598 294.0 107.0494 253.0 109.028702 275.0 109.0653 142.0 113.023399 148.0 121.064903 199.0 123.044502 356.0 125.023399 241.0 125.060402 164.0 135.044403 179.0 135.080994 156.0 137.060104 342.0 139.039703 235.0 139.076599 193.0 149.060196 223.0 151.075897 199.0 153.056107 157.0 161.060303 143.0 167.071396 167.0 173.060196 179.0 179.071198 240.0 183.065704 174.0 187.076202 168.0 218.801193 426.0 218.827194 999.0 227.108093 143.0 245.120499 158.0 257.118713 229.0 275.092712 166.0 275.229401 152.0 287.132202 177.0 303.130096 250.0 303.16449 249.0 449.182404 300.0 495.180695 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345921 PEPMASS=279.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 69.0154 Da; putative annotation: N/A; putative formula: C3H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345921 SCANS=24382 75.008598 999.0 79.9571 276.0 79.958 276.0 135.0457 149.0 135.054001 149.0 135.091995 149.0 136.990295 149.0 138.021698 149.0 138.054092 149.0 138.988495 149.0 141.054398 149.0 145.0784 149.0 147.092407 149.0 148.014603 149.0 148.072906 149.0 149.050507 149.0 149.056702 149.0 149.060501 149.0 149.061707 149.0 149.063004 149.0 149.095398 149.0 149.0979 149.0 149.102798 149.0 151.078003 149.0 155.042007 149.0 155.057205 149.0 156.056305 149.0 158.0383 149.0 159.046997 149.0 159.048203 149.0 159.0495 149.0 160.113007 149.0 161.055603 149.0 161.0634 149.0 161.0802 149.0 161.082794 149.0 162.067307 149.0 192.071594 276.0 199.093903 276.0 217.092102 276.0 217.093597 276.0 217.095093 276.0 219.989899 276.0 235.062607 276.0 235.103302 276.0 235.1064 276.0 279.086792 276.0 279.091888 425.0 279.095306 276.0 279.134491 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345922 PEPMASS=160.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 11.8847 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220913_ACN_6:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345922 SCANS=24383 58.254002 173.0 59.013302 626.0 64.909897 188.0 66.129601 149.0 68.217598 170.0 71.013397 542.0 73.029099 752.0 85.029503 745.0 87.8964 179.0 89.0243 384.0 116.928398 999.0 123.395599 185.0 131.035095 423.0 142.924606 268.0 160.891602 364.0 160.9319 717.0 161.046799 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345923 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B3:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345923 SCANS=24384 52.932899 274.0 57.033798 314.0 57.867699 263.0 59.0131 999.0 71.013397 319.0 71.049599 352.0 73.0289 719.0 85.028999 366.0 85.678596 385.0 97.029602 461.0 97.592003 312.0 99.045097 363.0 111.0811 468.0 125.060898 399.0 153.092194 547.0 172.921997 548.0 215.093704 977.0 215.129303 974.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345924 PEPMASS=344.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Asp (delta mass: 97.0165 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345924 SCANS=24385 70.032997 225.0 71.018402 20.0 88.0411 263.0 96.008003 367.0 113.036102 547.0 114.019699 187.0 115.002701 176.0 124.040497 104.0 131.046204 241.0 132.030106 999.0 141.0634 56.0 142.050797 404.0 168.029907 334.0 185.051193 95.0 193.025299 130.0 210.050995 559.0 210.087402 237.0 212.020706 698.0 230.032501 319.0 326.066193 655.0 326.099396 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345925 PEPMASS=887.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 628.5442 Da; putative annotation: N/A; putative formula: C42H76O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:7132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345925 SCANS=24386 70.704803 31.0 78.957397 313.0 79.281303 28.0 79.7285 36.0 84.707199 34.0 94.923798 44.0 96.9683 50.0 124.829002 37.0 136.1539 48.0 148.421005 34.0 152.995102 479.0 183.609695 35.0 223.001099 192.0 241.011902 700.0 251.201096 51.0 259.022614 70.0 275.201904 36.0 279.232391 999.0 281.248291 273.0 307.264008 368.0 309.27951 714.0 447.077698 33.0 493.865112 37.0 582.940491 35.0 636.911926 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345926 PEPMASS=1075.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 894.5183 Da; putative annotation: N/A; putative formula: C57H70N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345926 SCANS=24387 52.126202 73.0 52.202999 63.0 59.0131 533.0 59.7822 84.0 61.972801 75.0 65.926903 92.0 71.013298 216.0 71.045303 71.0 71.9478 74.0 73.0289 217.0 78.004402 72.0 85.029198 252.0 86.000603 112.0 87.008102 241.0 87.044899 103.0 88.110001 88.0 89.024101 135.0 96.084602 80.0 101.0243 157.0 104.289902 84.0 108.313904 100.0 113.024902 97.0 113.060799 561.0 115.0401 236.0 118.415802 80.0 131.035202 261.0 141.091904 726.0 143.034897 348.0 145.050598 168.0 160.069702 106.0 163.061707 359.0 169.123199 348.0 172.078796 92.0 180.275894 89.0 202.996094 103.0 205.071899 454.0 274.833099 93.0 283.191193 140.0 423.186707 312.0 451.217194 344.0 593.315613 999.0 877.54303 102.0 934.317688 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345927 PEPMASS=687.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 508.2704 Da; putative annotation: N/A; putative formula: C26H41N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:9116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345927 SCANS=24388 115.089401 21.0 141.066193 10.0 163.082703 19.0 180.067093 85.0 235.143906 26.0 279.13739 15.0 295.824707 29.0 316.214691 12.0 334.212097 90.0 416.22879 13.0 419.22229 13.0 481.282593 30.0 481.302002 57.0 510.261688 89.0 523.593811 35.0 525.275818 999.0 537.276184 47.0 537.299683 15.0 567.292419 100.0 597.249512 16.0 597.30127 782.0 609.303528 106.0 627.319519 22.0 643.357422 17.0 651.201477 11.0 651.31427 14.0 669.315308 92.0 687.126099 17.0 687.242615 11.0 687.330872 743.0 687.407288 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345928 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 176.0842 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S13_neg_2:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345928 SCANS=24389 50.252998 273.0 55.6483 274.0 57.033501 483.0 59.012901 912.0 71.012802 673.0 71.048798 328.0 72.992302 621.0 77.524498 306.0 85.028503 800.0 87.007797 999.0 95.049301 591.0 97.028503 512.0 99.044098 724.0 101.023697 408.0 109.1408 344.0 109.5634 313.0 111.044098 542.0 112.219398 302.0 113.023598 670.0 113.059898 416.0 113.765701 324.0 117.307602 273.0 117.519402 303.0 121.0644 346.0 122.864601 338.0 123.044601 730.0 125.023697 432.0 125.060303 699.0 127.039398 455.0 135.080307 316.0 137.059906 557.0 139.039703 702.0 141.055695 408.0 149.060501 466.0 163.075699 579.0 177.091995 481.0 179.069901 503.0 193.086899 441.0 205.087601 485.0 243.104507 462.0 249.112595 389.0 323.115295 716.0 369.115906 977.0 369.157288 937.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345929 PEPMASS=332.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 122.0293 Da; putative annotation: N/A; putative formula: C7H7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345929 SCANS=24390 121.029404 999.0 122.0327 607.0 123.032997 11.0 156.987396 22.0 157.990799 13.0 275.036591 24.0 276.04361 15.0 332.106415 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345930 PEPMASS=432.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345930 SCANS=24391 55.352501 88.0 56.003502 93.0 62.969002 89.0 67.030403 83.0 78.959198 999.0 91.725403 86.0 91.9953 124.0 93.046204 103.0 96.009499 495.0 99.056801 141.0 113.036797 860.0 137.036301 92.0 153.217499 102.0 196.073593 134.0 214.083603 162.0 316.117096 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345931 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 160.0368 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:5497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345931 SCANS=24392 71.008904 333.0 73.022102 333.0 81.0382 285.0 85.032303 285.0 89.027 333.0 95.005203 285.0 96.040802 285.0 99.036102 285.0 101.025002 666.0 108.003899 285.0 112.677498 285.0 113.0224 666.0 118.342903 285.0 119.030296 999.0 119.2267 285.0 125.016197 333.0 129.034607 285.0 131.028198 285.0 133.048492 285.0 143.030106 285.0 146.962906 285.0 149.043701 333.0 157.010803 285.0 159.014099 285.0 161.042694 666.0 164.036697 285.0 171.575195 333.0 177.037506 285.0 179.051605 999.0 181.042999 285.0 184.062195 285.0 220.068207 333.0 221.072205 333.0 243.042496 333.0 329.2789 285.0 330.133789 285.0 341.11969 285.0 343.999207 285.0 345.115814 285.0 349.061493 285.0 367.101898 285.0 394.151886 285.0 438.253601 285.0 441.04129 285.0 458.037292 285.0 460.286896 285.0 465.099609 285.0 468.90509 285.0 500.950989 285.0 501.202698 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345932 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345932 SCANS=24393 50.768398 93.0 53.575699 97.0 57.033501 138.0 59.012798 243.0 64.8311 114.0 71.012703 327.0 71.366501 109.0 72.991997 494.0 73.028702 270.0 81.656502 108.0 85.028198 181.0 87.007599 268.0 87.044197 152.0 95.049004 172.0 97.028099 204.0 97.064903 130.0 99.0438 165.0 109.0289 120.0 109.064499 155.0 111.043999 232.0 111.0802 146.0 113.023598 124.0 115.0392 135.0 121.065201 131.0 123.043999 256.0 123.080299 176.0 125.059898 303.0 135.081299 218.0 139.039902 125.0 141.019196 122.0 151.075195 129.0 153.054703 175.0 157.075897 120.0 163.075699 160.0 165.091202 199.0 177.091003 351.0 181.085907 136.0 195.101807 315.0 197.082794 112.0 219.626999 359.0 219.653702 392.0 231.686203 136.0 239.091599 296.0 257.102509 324.0 264.854401 128.0 283.082214 252.0 283.119385 108.0 301.091888 999.0 301.129486 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345933 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 134.036 Da; putative annotation: 3-Methoxybenzoic acid; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345933 SCANS=24394 52.264999 31.0 52.675999 31.0 59.012501 202.0 71.012299 143.0 72.9916 48.0 85.027901 69.0 89.022903 160.0 91.801399 107.0 93.033096 216.0 101.0168 35.0 101.023003 166.0 113.023102 111.0 116.9272 35.0 119.033798 44.0 121.708397 35.0 123.043999 87.0 137.023193 881.0 146.930206 40.0 147.231995 40.0 149.0242 53.0 151.038803 999.0 161.023102 104.0 175.491898 34.0 179.034103 80.0 184.999496 39.0 197.0448 34.0 198.719299 36.0 240.041 80.0 253.049698 87.0 253.072006 145.0 281.044098 49.0 284.029999 40.0 295.082794 145.0 307.612488 37.0 313.092194 220.0 342.634705 34.0 475.141388 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345934 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 102.0314 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345934 SCANS=24395 55.0191 54.0 57.0331 62.0 59.014801 999.0 71.015503 107.0 85.029099 67.0 86.002098 51.0 87.008797 136.0 92.024597 17.0 97.030098 143.0 101.0233 280.0 113.023102 58.0 126.002296 20.0 131.070602 31.0 145.050201 186.0 155.086502 91.0 161.045502 185.0 205.057693 26.0 235.082901 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345935 PEPMASS=275.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 96.021 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345935 SCANS=24396 50.212002 206.0 58.233601 177.0 59.012798 621.0 59.046299 187.0 61.987202 556.0 63.1008 200.0 64.939697 191.0 71.012703 302.0 72.363998 177.0 84.259201 172.0 84.271301 194.0 87.007599 700.0 89.023399 371.0 95.165802 176.0 99.0075 582.0 113.023399 435.0 125.023598 295.0 160.059494 214.0 171.1716 162.0 173.923096 194.0 179.946701 192.0 182.597794 192.0 187.023499 315.0 275.075287 999.0 275.132385 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345936 PEPMASS=587.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 417.331 Da; putative annotation: N/A; putative formula: C20H43N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345936 SCANS=24397 51.916599 39.0 60.3745 64.0 76.107498 43.0 111.008904 135.0 124.016403 72.0 152.011902 260.0 187.098206 84.0 201.915894 54.0 204.428497 42.0 235.208099 41.0 363.087402 44.0 398.428406 46.0 500.265411 64.0 525.357971 51.0 541.207581 133.0 543.367981 999.0 587.218689 443.0 587.35968 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345937 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 118.0272 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:5051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345937 SCANS=24398 59.016399 999.0 71.011902 856.0 75.001801 999.0 89.021797 999.0 101.020699 999.0 113.022003 856.0 117.017601 856.0 118.991501 999.0 125.095703 856.0 126.903503 856.0 130.990402 856.0 149.016693 856.0 153.117294 856.0 169.883896 856.0 170.026794 856.0 217.025406 856.0 297.019806 856.0 297.153015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345938 PEPMASS=368.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 217.9165 Da; putative annotation: N/A; putative formula: C6H2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:34578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345938 SCANS=24399 50.855301 71.0 50.930199 63.0 55.421501 71.0 59.014 696.0 64.667999 70.0 71.011597 125.0 72.680603 61.0 85.027298 227.0 87.009102 69.0 93.066002 63.0 96.690598 65.0 97.264397 64.0 113.0224 114.0 118.9935 136.0 123.012199 586.0 127.001999 176.0 136.190308 67.0 137.028305 143.0 141.017303 389.0 151.056107 999.0 151.108902 68.0 154.3078 69.0 168.989807 703.0 187.023605 101.0 204.971207 89.0 205.015396 494.0 215.793793 60.0 218.986694 357.0 233.059601 78.0 254.987503 106.0 328.997192 116.0 368.914215 86.0 368.978088 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345939 PEPMASS=311.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 101.0701 Da; putative annotation: N/A; putative formula: C2H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_26:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345939 SCANS=24400 148.053894 944.0 182.964203 414.0 192.114304 684.0 192.116501 999.0 193.157303 376.0 210.123093 976.0 221.046402 338.0 221.152695 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345940 PEPMASS=803.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 326.1155 Da; putative annotation: N/A; putative formula: C19H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345940 SCANS=24401 52.243099 60.0 52.373001 67.0 53.847198 54.0 58.7146 59.0 64.388397 66.0 64.640999 67.0 67.522102 61.0 77.602097 67.0 79.2836 67.0 83.049797 317.0 89.024002 149.0 91.1931 72.0 91.914497 68.0 92.921402 66.0 93.983704 71.0 101.288597 75.0 106.2537 70.0 109.029297 228.0 121.029404 426.0 128.843002 79.0 135.0448 129.0 147.045105 132.0 151.377899 78.0 161.060699 95.0 169.014008 127.0 203.070801 97.0 205.0867 332.0 208.575104 76.0 213.055603 80.0 228.043304 268.0 229.050201 634.0 230.055695 128.0 241.050201 999.0 242.055099 145.0 243.066299 182.0 300.998993 119.0 313.107086 80.0 325.10791 203.0 340.3526 77.0 362.634186 78.0 435.143402 193.0 516.106812 75.0 523.519409 77.0 538.070374 77.0 778.039978 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345941 PEPMASS=351.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 114.0352 Da; putative annotation: N/A; putative formula: C4H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345941 SCANS=24402 55.018002 95.0 57.033501 196.0 59.012798 578.0 71.012802 327.0 72.992104 260.0 73.028503 196.0 75.007797 477.0 78.958099 85.0 80.964203 160.0 81.033699 91.0 85.028503 914.0 87.007797 370.0 89.023598 124.0 95.013 122.0 96.959198 142.0 98.023903 91.0 99.007797 292.0 99.044197 129.0 101.023598 140.0 102.947899 424.0 103.919403 141.0 109.028603 83.0 110.024002 99.0 112.039703 112.0 113.023499 999.0 118.942902 121.0 123.044403 89.0 124.039703 102.0 125.023499 101.0 127.039299 100.0 129.018494 109.0 138.055496 180.0 143.034103 99.0 146.938004 577.0 152.071396 86.0 153.066696 83.0 161.097 83.0 164.071304 92.0 174.878204 147.0 177.076508 274.0 177.091904 101.0 183.912903 135.0 190.928299 118.0 204.102997 113.0 205.087097 104.0 210.656204 132.0 218.868393 169.0 236.879303 101.0 247.109695 90.0 308.11441 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345942 PEPMASS=767.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 618.3649 Da; putative annotation: N/A; putative formula: C49H46O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345942 SCANS=24403 55.788601 125.0 57.0383 113.0 59.012901 405.0 60.092999 118.0 61.254501 129.0 67.910599 132.0 69.0336 570.0 71.012802 293.0 77.480499 178.0 80.964203 209.0 85.028603 169.0 87.044197 179.0 89.023499 367.0 89.744797 126.0 101.023499 286.0 102.034103 131.0 106.388802 139.0 113.023499 335.0 117.810402 129.0 122.266197 151.0 131.034195 510.0 131.067703 131.0 176.281296 163.0 179.055893 166.0 200.242096 172.0 206.886597 143.0 255.233093 999.0 303.506897 411.0 308.375397 147.0 313.784698 127.0 386.435394 142.0 397.136292 321.0 435.707214 151.0 665.593018 152.0 767.406311 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345943 PEPMASS=693.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 514.2782 Da; putative annotation: N/A; putative formula: C21H39N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345943 SCANS=24404 55.1264 129.0 59.012798 463.0 62.311699 115.0 67.3983 107.0 71.012703 205.0 80.125 119.0 89.023399 252.0 101.016296 115.0 101.0233 427.0 108.532997 112.0 113.023499 244.0 117.824303 133.0 121.684898 132.0 145.049698 178.0 161.044998 335.0 182.368896 105.0 204.087997 113.0 209.194305 109.0 227.818405 107.0 235.081696 578.0 249.185806 999.0 303.135101 260.0 303.173187 166.0 397.133087 191.0 406.460693 123.0 415.143311 280.0 672.416504 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345944 PEPMASS=960.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 619.2469 Da; putative annotation: N/A; putative formula: C25H45N7O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345944 SCANS=24405 89.023804 99.0 99.0093 71.0 99.045097 999.0 100.0495 122.0 101.023697 170.0 113.0242 347.0 113.060898 157.0 119.035896 103.0 125.023102 216.0 126.028297 67.0 131.033005 104.0 141.054993 234.0 143.035095 103.0 161.044006 332.0 179.056198 454.0 180.055298 135.0 201.0746 93.0 203.055405 130.0 221.064499 392.0 245.067795 188.0 263.076599 79.0 303.114685 119.0 305.091095 242.0 323.100311 334.0 467.1409 240.0 468.148987 145.0 469.145203 88.0 485.151794 211.0 486.162994 109.0 550.191589 82.0 567.19928 132.0 568.198914 121.0 612.189392 91.0 629.198792 278.0 630.197998 225.0 631.202881 117.0 647.204102 87.0 648.207214 91.0 649.220276 90.0 711.239197 234.0 712.243286 455.0 729.245422 123.0 730.247314 277.0 731.252686 120.0 811.275513 123.0 812.287476 372.0 813.290283 96.0 830.319702 86.0 912.343872 193.0 913.345825 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345945 PEPMASS=594.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 415.1475 Da; putative annotation: N/A; putative formula: C16H21N11O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345945 SCANS=24406 62.357101 36.0 64.974602 37.0 71.013397 45.0 73.029099 105.0 87.445503 36.0 89.0243 999.0 97.029404 57.0 101.024002 277.0 113.0243 96.0 115.039803 46.0 115.527702 37.0 119.0345 44.0 122.089798 42.0 131.034698 145.0 143.034805 95.0 161.045197 612.0 176.093201 42.0 180.066498 78.0 202.444794 38.0 335.101013 67.0 342.295105 42.0 413.064911 116.0 554.684875 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345946 PEPMASS=536.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 357.2579 Da; putative annotation: N/A; putative formula: C23H36NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:9_Lab_33_A_Neg_MS2_1_28_07_2021:scan:3416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345946 SCANS=24407 59.0117 333.0 59.013302 333.0 59.0149 166.0 59.015598 166.0 59.016399 166.0 61.989498 166.0 72.010399 166.0 73.026199 166.0 87.009399 166.0 88.013603 166.0 89.018799 166.0 89.022598 666.0 89.023598 666.0 89.025497 666.0 89.027397 166.0 89.028397 166.0 99.008202 166.0 101.023598 166.0 116.929604 333.0 119.033302 333.0 119.034401 333.0 119.036598 166.0 119.2649 166.0 128.077301 166.0 131.040207 166.0 143.039993 166.0 144.036407 166.0 144.924393 166.0 149.0439 166.0 149.056396 166.0 149.060104 166.0 150.361099 166.0 161.0448 166.0 161.048706 166.0 161.055206 166.0 162.068207 166.0 166.051804 166.0 168.110794 166.0 176.556 166.0 179.052795 500.0 179.0569 333.0 179.059601 166.0 180.063293 166.0 255.231598 500.0 454.201691 333.0 454.205994 333.0 471.209686 333.0 472.20929 999.0 472.213715 999.0 472.220306 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345947 PEPMASS=356.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 163.0843 Da; putative annotation: N/A; putative formula: C6H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345947 SCANS=24408 50.627102 66.0 54.523201 65.0 59.013401 158.0 59.160301 81.0 71.013603 90.0 72.017097 91.0 72.992897 184.0 74.207603 69.0 75.0084 161.0 85.029404 74.0 89.024101 116.0 94.209801 69.0 96.959999 301.0 112.8451 79.0 113.024498 409.0 114.027702 262.0 141.434296 83.0 176.028198 115.0 188.4991 77.0 193.035294 760.0 194.038605 754.0 195.145096 86.0 210.691696 74.0 235.0457 259.0 236.049301 530.0 242.077301 83.0 318.010986 89.0 338.08139 303.0 356.09079 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345948 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 17.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060124:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345948 SCANS=24409 113.035599 24.0 131.475494 11.0 131.484497 16.0 131.505707 14.0 140.071701 11.0 156.102707 12.0 166.087097 37.0 183.113693 101.0 210.076904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345949 PEPMASS=227.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 80.9604 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345949 SCANS=24410 79.957497 356.0 80.965202 142.0 81.953201 13.0 89.024399 10.0 130.9841 12.0 131.037704 35.0 139.113098 30.0 142.992798 47.0 146.061401 664.0 147.064804 62.0 158.978607 17.0 162.998993 35.0 180.912292 36.0 226.018295 999.0 227.021301 114.0 227.128906 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345950 PEPMASS=293.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 54.0762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg5:scan:7343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345950 SCANS=24411 180.060394 999.0 183.000595 599.0 221.072296 430.0 247.137299 461.0 293.160004 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345951 PEPMASS=1353.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1174.8637 Da; putative annotation: N/A; putative formula: C51H37NO2S15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345951 SCANS=24412 81.033501 45.0 83.012299 171.0 85.028099 137.0 87.007301 135.0 89.022903 227.0 89.027603 19.0 95.012299 86.0 97.028 376.0 97.033699 20.0 99.007698 35.0 99.0439 36.0 101.022903 906.0 113.022903 539.0 115.038696 101.0 119.033401 99.0 123.043503 19.0 125.022903 258.0 127.038101 23.0 128.212296 19.0 131.034103 36.0 134.305496 18.0 137.023697 25.0 139.039093 30.0 143.0336 510.0 153.697495 18.0 155.033798 40.0 159.028503 20.0 161.044296 999.0 167.034805 40.0 179.054901 209.0 203.055099 164.0 215.056 37.0 221.066101 443.0 245.067596 37.0 263.077911 73.0 281.089294 22.0 305.087799 29.0 317.088989 61.0 323.099915 48.0 341.108612 18.0 347.099701 22.0 365.109589 112.0 383.1185 159.0 407.120911 41.0 527.166626 44.0 545.17218 45.0 569.172302 28.0 656.36322 20.0 1122.275635 20.0 1307.415527 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345952 PEPMASS=934.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 773.5611 Da; putative annotation: N/A; putative formula: C50H71N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:13412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345952 SCANS=24413 71.012299 398.0 73.028 205.0 75.822197 18.0 78.957298 57.0 83.012398 49.0 85.027802 60.0 87.007202 103.0 89.016602 27.0 89.022797 503.0 95.012398 23.0 97.028099 77.0 101.022797 611.0 101.295601 17.0 110.973999 18.0 113.022797 247.0 115.037903 18.0 119.032997 128.0 125.022598 36.0 131.0336 59.0 141.015106 77.0 143.033707 135.0 152.994797 50.0 161.043594 422.0 179.054306 399.0 183.361893 16.0 191.172394 18.0 221.065002 999.0 222.0681 17.0 225.220901 48.0 255.231903 35.0 263.0755 99.0 270.133514 17.0 271.225311 77.0 278.247589 60.0 279.231995 46.0 281.24411 25.0 283.262085 22.0 296.258209 24.0 302.020691 19.0 424.180786 16.0 452.10141 15.0 532.469482 61.0 550.482483 48.0 712.532776 24.0 824.56012 18.0 874.586304 365.0 875.581482 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345953 PEPMASS=163.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S056:scan:8579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345953 SCANS=24414 116.048401 532.0 117.058098 214.0 157.078506 864.0 158.076996 166.0 160.040298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345954 PEPMASS=411.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 156.0154 Da; putative annotation: N/A; putative formula: C9H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:2781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345954 SCANS=24415 34.969398 428.0 59.0112 428.0 72.991501 428.0 81.229897 428.0 85.027603 999.0 87.004799 428.0 99.005402 428.0 104.031799 428.0 111.015701 500.0 113.022202 500.0 118.9963 428.0 129.013306 428.0 131.030807 428.0 133.068893 428.0 149.998001 428.0 153.018295 428.0 155.004807 500.0 158.608902 428.0 173.045502 428.0 177.990601 428.0 183.968597 428.0 185.944794 428.0 189.041107 428.0 210.960907 428.0 211.968506 428.0 235.953003 428.0 238.956696 428.0 254.973297 999.0 255.148407 428.0 255.957108 999.0 265.370789 428.0 273.962585 428.0 304.980499 500.0 324.092896 428.0 348.980713 999.0 350.963104 428.0 377.839691 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345955 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harman (delta mass: 28.9998 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_66:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345955 SCANS=24416 165.056107 562.0 165.566803 448.0 165.777496 306.0 181.083405 508.0 195.055801 999.0 210.079193 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345956 PEPMASS=258.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 106.9952 Da; putative annotation: N/A; putative formula: C2H6NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345956 SCANS=24417 53.810101 84.0 55.0187 119.0 55.7197 88.0 57.181301 90.0 59.013699 269.0 59.2318 86.0 59.2356 87.0 65.245598 90.0 67.433403 97.0 69.528503 94.0 71.013802 315.0 71.594101 99.0 74.448997 99.0 76.716499 106.0 77.155098 105.0 83.013901 956.0 87.009003 106.0 87.202202 98.0 89.0243 197.0 96.014801 115.0 96.960197 292.0 98.024803 154.0 99.0979 104.0 100.040604 110.0 101.0243 461.0 119.034897 615.0 124.001404 205.0 142.050995 111.0 154.050995 195.0 164.032806 999.0 164.038498 83.0 176.032898 185.0 179.222504 110.0 188.939301 264.0 206.949493 110.0 209.631699 113.0 212.7117 195.0 212.722595 193.0 258.056702 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345957 PEPMASS=885.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 706.394 Da; putative annotation: N/A; putative formula: C39H54N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345957 SCANS=24418 62.826199 119.0 71.013 796.0 72.796898 127.0 72.992104 137.0 88.627296 139.0 89.023399 999.0 101.023499 617.0 112.889503 140.0 113.0233 503.0 118.237801 122.0 143.033203 199.0 161.044296 211.0 171.807205 117.0 179.055206 125.0 221.083099 612.0 297.353485 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345958 PEPMASS=644.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 343.9822 Da; putative annotation: N/A; putative formula: C17H12S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3F:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345958 SCANS=24419 53.829201 52.0 78.958801 727.0 96.969398 332.0 122.152603 57.0 128.890503 46.0 138.979797 75.0 141.380402 49.0 150.991898 52.0 157.215302 53.0 173.417496 50.0 173.457108 174.0 213.543701 49.0 214.891205 143.0 230.545105 57.0 232.901993 96.0 256.902008 224.0 265.678802 53.0 282.0383 306.0 300.048096 350.0 305.920105 60.0 316.923615 76.0 393.071014 66.0 417.970215 345.0 440.953003 68.0 459.980011 117.0 571.523621 58.0 601.02417 153.0 644.029724 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345959 PEPMASS=539.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 378.1825 Da; putative annotation: N/A; putative formula: C16H30N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345959 SCANS=24420 49.815601 36.0 70.226097 33.0 83.322998 33.0 89.045898 39.0 95.012398 38.0 101.025703 233.0 113.025398 251.0 114.053703 35.0 114.769203 37.0 125.020103 121.0 130.766403 35.0 138.075302 36.0 143.035995 67.0 146.871597 38.0 149.043503 51.0 155.029205 38.0 159.026306 99.0 161.044296 365.0 179.059097 56.0 201.021103 38.0 207.013901 167.0 215.016998 38.0 215.108704 33.0 216.053207 36.0 219.0952 48.0 221.071106 38.0 223.025894 44.0 225.037292 42.0 227.059601 70.0 227.114807 33.0 233.075806 59.0 245.066193 104.0 249.131897 44.0 251.107193 37.0 254.287094 33.0 255.022903 81.0 256.028107 57.0 263.077393 116.0 264.087402 56.0 269.148102 46.0 281.075806 35.0 292.0849 38.0 299.086212 34.0 309.042694 37.0 331.076385 43.0 331.172485 999.0 332.175812 217.0 334.899811 33.0 493.252502 50.0 493.346191 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345960 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345960 SCANS=24421 59.012798 345.0 71.012901 130.0 72.992104 205.0 73.028503 255.0 79.956398 282.0 80.964401 174.0 83.049301 140.0 85.028503 356.0 87.007599 269.0 87.044098 203.0 89.0233 183.0 95.049301 219.0 97.028503 184.0 97.064697 153.0 99.044403 228.0 107.049004 110.0 109.028198 149.0 109.065102 190.0 111.044197 256.0 113.023499 207.0 121.064499 135.0 123.044197 357.0 125.024002 111.0 125.0597 264.0 127.039001 148.0 129.055298 142.0 135.080994 168.0 137.059906 276.0 139.039307 184.0 139.076294 132.0 149.059799 226.0 151.075699 179.0 153.055099 223.0 163.075699 192.0 165.054901 163.0 165.091904 153.0 167.070602 113.0 179.107895 129.0 189.091003 201.0 191.071594 163.0 193.086807 157.0 207.102707 111.0 221.100906 271.0 233.118607 202.0 267.087006 155.0 269.133087 157.0 295.120514 155.0 313.048889 176.0 313.090912 853.0 313.129913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345961 PEPMASS=285.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-4-phenyl-1,3-dihydroquinolin-2-one (delta mass: 31.8261 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:6864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345961 SCANS=24422 147.891006 25.0 165.901703 24.0 166.909393 19.0 181.896606 36.0 183.912292 238.0 186.054901 10.0 195.912292 35.0 211.062897 15.0 226.086594 22.0 228.029495 71.0 236.071106 126.0 239.902496 62.0 243.052704 11.0 254.081497 999.0 257.913086 44.0 271.084991 12.0 286.108185 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345962 PEPMASS=426.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 263.0997 Da; putative annotation: N/A; putative formula: C14H19NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345962 SCANS=24423 56.5648 122.0 59.012402 849.0 67.724602 153.0 71.012398 519.0 81.033096 173.0 83.048599 413.0 85.027901 999.0 89.023003 735.0 99.043701 260.0 101.023201 254.0 109.028099 495.0 113.022697 222.0 119.0336 208.0 127.039101 975.0 135.028503 226.0 138.877808 171.0 145.049805 383.0 390.0383 170.0 426.161285 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345963 PEPMASS=445.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 75.9325 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:3705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345963 SCANS=24424 59.012501 665.0 71.012299 464.0 72.9916 186.0 73.028 121.0 75.007202 319.0 79.956001 211.0 85.027901 869.0 87.007301 195.0 89.022903 149.0 95.012199 214.0 96.958603 103.0 99.007401 309.0 103.002098 142.0 113.022903 961.0 115.002296 100.0 117.017899 102.0 125.0233 151.0 132.044205 107.0 134.059799 543.0 135.0439 119.0 160.0392 109.0 175.024002 141.0 178.049896 999.0 179.033997 429.0 179.053207 102.0 181.049896 116.0 191.055206 214.0 192.050705 147.0 193.049896 232.0 205.050095 124.0 212.001495 212.0 218.030106 258.0 224.029602 205.0 234.007904 738.0 236.025208 149.0 242.021698 232.0 243.007706 128.0 246.024704 147.0 251.056595 176.0 257.988892 118.0 262.003387 431.0 266.027893 107.0 268.020813 166.0 309.109589 237.0 337.079102 147.0 351.06601 243.0 379.080414 156.0 381.066803 240.0 395.056091 498.0 441.061188 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345964 PEPMASS=351.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 160.1258 Da; putative annotation: N/A; putative formula: C12H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_086:scan:3363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345964 SCANS=24425 57.034401 760.0 59.013599 999.0 60.992599 168.0 71.013496 273.0 71.050102 268.0 72.992699 258.0 73.029404 312.0 83.050499 377.0 85.0299 203.0 85.066002 250.0 87.008598 389.0 87.045403 207.0 95.050201 155.0 96.960297 145.0 97.029503 158.0 97.066597 272.0 99.045303 175.0 109.065804 241.0 111.045097 197.0 111.0811 199.0 121.065697 170.0 123.081802 218.0 125.060898 323.0 125.096703 144.0 137.097 206.0 149.097397 212.0 151.077499 171.0 151.113907 156.0 161.099701 156.0 161.130798 172.0 163.114197 153.0 165.092499 154.0 175.114395 207.0 175.148102 159.0 177.128204 233.0 191.145905 156.0 193.124893 160.0 201.127808 181.0 201.167404 186.0 203.145996 172.0 205.124405 187.0 207.141205 157.0 217.159698 180.0 219.139099 252.0 219.178101 350.0 245.156998 427.0 263.166901 502.0 289.184509 166.0 307.189697 431.0 351.169098 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345965 PEPMASS=828.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 649.6356 Da; putative annotation: N/A; putative formula: C38H79N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-GM_n:scan:7077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345965 SCANS=24426 78.958199 53.0 83.013 36.0 85.028702 55.0 87.007896 51.0 89.023598 999.0 89.029999 42.0 95.013 60.0 101.023598 836.0 101.031097 37.0 113.023598 386.0 115.919601 27.0 119.034203 242.0 131.034607 44.0 143.034195 75.0 149.045303 43.0 161.0448 31.0 168.042496 86.0 179.055893 28.0 239.236694 28.0 267.411713 22.0 282.279602 222.0 305.022614 40.0 305.059998 47.0 337.3479 212.0 365.339996 37.0 383.35321 51.0 408.382294 38.0 648.629578 376.0 666.635193 81.0 708.873474 34.0 828.706116 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345966 PEPMASS=209.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345966 SCANS=24427 78.958603 146.0 80.100998 23.0 83.013199 49.0 85.029099 418.0 89.024101 999.0 97.029701 37.0 101.024399 724.0 103.039803 274.0 103.920197 44.0 104.995903 48.0 109.029503 37.0 119.035103 120.0 125.002197 177.0 125.024597 27.0 127.040298 66.0 131.035599 29.0 136.932404 50.0 145.008408 303.0 145.050705 61.0 152.504501 29.0 161.024399 64.0 163.061401 569.0 164.927094 212.0 165.490402 26.0 209.007004 54.0 209.065399 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345967 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 78.0468 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C6:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345967 SCANS=24428 59.0131 693.0 62.675098 382.0 74.603203 309.0 75.008202 999.0 84.913498 356.0 87.008499 662.0 89.024002 332.0 89.778801 407.0 97.3218 350.0 120.3172 371.0 142.975494 856.0 173.686996 407.0 195.051498 452.0 205.501801 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345968 PEPMASS=391.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 212.1507 Da; putative annotation: Val-Ile; putative formula: C11H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345968 SCANS=24429 116.071602 82.0 130.087402 59.0 170.1548 30.0 185.164993 202.0 197.165604 13.0 214.143799 21.0 229.154907 999.0 239.141907 11.0 241.153702 15.0 271.165985 73.0 283.163208 14.0 301.175812 630.0 313.172394 28.0 331.1875 30.0 391.165894 20.0 391.206299 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345969 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 310.1412 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C8:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345969 SCANS=24430 55.326302 108.0 56.5611 107.0 59.013199 343.0 61.8731 108.0 67.792603 110.0 69.254097 117.0 71.013199 396.0 73.028999 152.0 75.008102 139.0 75.593002 122.0 85.0289 254.0 89.0243 212.0 97.652199 111.0 99.008904 142.0 101.0243 392.0 102.981102 126.0 113.0242 210.0 115.040199 185.0 165.092102 961.0 171.103302 444.0 199.135101 139.0 210.835495 168.0 302.896912 156.0 327.145691 704.0 459.187103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345970 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 150.0316 Da; putative annotation: p-Hydroxymandelic acid - 30.0 eV; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run365:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345970 SCANS=24431 59.013802 130.0 61.486 19.0 66.361801 23.0 71.013901 79.0 89.024399 253.0 101.024399 74.0 104.211197 19.0 112.621002 22.0 113.0243 70.0 119.035004 121.0 121.029503 64.0 123.045197 999.0 123.0504 39.0 132.046494 172.0 143.035004 59.0 147.899399 34.0 147.906494 50.0 147.914093 56.0 147.922104 58.0 147.929703 55.0 147.936996 41.0 153.019394 29.0 161.0457 97.0 167.035004 32.0 168.042603 33.0 169.0392 29.0 169.050705 43.0 173.496002 22.0 179.056198 835.0 201.177597 21.0 202.050507 54.0 202.078796 718.0 202.101196 62.0 251.229401 20.0 263.084503 60.0 285.098114 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345971 PEPMASS=365.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 188.1571 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_069:scan:3757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345971 SCANS=24432 57.034199 767.0 59.0135 999.0 60.922901 221.0 71.049797 371.0 73.029198 734.0 83.049896 333.0 84.162102 209.0 85.029602 267.0 87.008499 544.0 87.044601 316.0 95.048798 262.0 99.043999 363.0 125.061096 301.0 135.081497 265.0 137.060898 246.0 137.097794 325.0 205.161407 264.0 233.150696 295.0 233.197601 446.0 277.221313 417.0 321.170288 506.0 365.178192 719.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345972 PEPMASS=346.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 194.0312 Da; putative annotation: N/A; putative formula: C2H7N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345972 SCANS=24433 78.961502 706.0 96.972504 297.0 107.040398 14.0 134.051895 428.0 138.9841 32.0 150.985199 84.0 174.043396 12.0 192.996704 39.0 211.008301 85.0 344.963806 16.0 346.067993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345973 PEPMASS=465.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 124.0426 Da; putative annotation: N/A; putative formula: C9H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_18:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345973 SCANS=24434 57.033501 197.0 59.012798 277.0 69.033302 121.0 71.012604 188.0 72.992104 125.0 73.028397 275.0 75.751297 124.0 78.958298 216.0 79.956299 142.0 80.964203 384.0 83.049202 137.0 87.007797 277.0 96.958603 138.0 97.028397 244.0 98.953903 112.0 99.007599 145.0 99.044197 149.0 101.023102 206.0 110.023697 160.0 110.974503 279.0 111.007599 104.0 113.023003 161.0 123.043999 250.0 135.044495 127.0 137.059601 196.0 163.075699 150.0 165.055206 120.0 175.0755 157.0 201.090805 131.0 203.106598 110.0 211.112396 110.0 213.091995 154.0 220.781494 543.0 220.800201 148.0 229.086395 137.0 229.125504 143.0 257.118896 155.0 258.113312 153.0 301.1138 136.0 303.137695 159.0 315.123291 185.0 333.135315 136.0 345.099915 163.0 377.125214 167.0 377.172485 124.0 389.130707 190.0 403.151886 160.0 421.107086 180.0 421.155609 382.0 465.142395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345974 PEPMASS=707.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345974 SCANS=24435 54.926498 610.0 57.354 514.0 59.012901 749.0 93.886597 609.0 102.700798 523.0 110.086502 555.0 113.023399 895.0 114.820602 682.0 115.408699 526.0 123.180397 593.0 128.907104 578.0 131.034195 751.0 139.601196 603.0 161.044403 999.0 179.054199 566.0 221.681793 695.0 249.279007 637.0 395.117706 643.0 508.443512 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345975 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 684.1921 Da; putative annotation: N/A; putative formula: C23H38N6O14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC55:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345975 SCANS=24436 71.012199 230.0 79.087799 87.0 79.654099 101.0 81.120201 86.0 86.170898 92.0 89.022903 387.0 91.901299 110.0 91.9067 484.0 101.023102 385.0 101.870903 89.0 104.866699 97.0 113.023003 227.0 119.033401 101.0 143.033493 139.0 191.091904 96.0 204.353394 97.0 221.066605 686.0 224.135498 97.0 230.651199 107.0 242.890305 88.0 249.062103 931.0 249.467804 97.0 253.267807 96.0 323.099701 999.0 341.109192 196.0 383.120911 118.0 485.153992 118.0 503.158813 152.0 989.3255 516.0 990.32782 179.0 1025.296021 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345976 PEPMASS=501.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 290.1162 Da; putative annotation: N/A; putative formula: C9H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345976 SCANS=24437 59.012798 724.0 69.033699 300.0 71.012703 335.0 72.992302 954.0 73.028503 999.0 75.007698 522.0 81.033501 285.0 83.012802 320.0 85.028297 295.0 87.007797 454.0 95.049202 258.0 97.028198 373.0 99.007698 256.0 99.0439 418.0 101.023201 510.0 107.048897 313.0 109.029297 273.0 109.0644 262.0 111.007401 331.0 111.044098 388.0 113.023399 255.0 115.038696 355.0 121.0653 320.0 123.044403 403.0 125.023399 282.0 127.038902 332.0 129.0177 237.0 137.059998 351.0 139.039398 332.0 141.018204 256.0 149.059402 372.0 151.038696 251.0 153.055206 279.0 160.8414 427.0 162.838593 406.0 165.054001 371.0 167.071106 270.0 169.050797 232.0 181.048798 232.0 189.091599 252.0 191.070496 296.0 195.065308 252.0 203.1073 254.0 205.0867 242.0 217.085495 240.0 225.692093 305.0 225.713806 308.0 289.105499 285.0 433.148285 253.0 501.190887 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345977 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 328.1317 Da; putative annotation: N/A; putative formula: C11H26N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345977 SCANS=24438 57.033501 332.0 59.012901 834.0 72.992104 683.0 73.028503 999.0 75.007599 361.0 83.012901 305.0 83.049301 245.0 85.028603 395.0 87.007896 390.0 95.0495 203.0 97.028603 542.0 99.008003 405.0 99.044296 311.0 99.925003 247.0 101.023598 289.0 107.0495 223.0 109.028503 189.0 111.007698 267.0 111.044403 419.0 113.023499 352.0 113.059898 279.0 115.9198 361.0 116.928101 487.0 121.065002 298.0 123.043999 306.0 125.023499 238.0 125.872803 187.0 137.059998 247.0 139.039001 322.0 151.038803 187.0 151.076599 192.0 153.054901 260.0 159.081696 203.0 161.059601 230.0 163.075699 260.0 175.077499 226.0 187.075806 280.0 189.093094 187.0 215.108002 194.0 222.170898 448.0 222.196793 262.0 227.109207 234.0 289.107697 216.0 297.114105 229.0 327.123505 217.0 445.152313 279.0 477.217407 198.0 489.190094 192.0 520.877991 184.0 521.178101 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345978 PEPMASS=500.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 335.0885 Da; putative annotation: N/A; putative formula: C11H18N3O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345978 SCANS=24439 57.032398 83.0 87.008904 342.0 89.023903 104.0 99.007004 73.0 119.034302 240.0 129.018204 889.0 147.029495 913.0 170.048004 215.0 191.015503 279.0 308.100403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345979 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 89.0472 Da; putative annotation: N/A; putative formula: C3H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345979 SCANS=24440 56.834202 14.0 59.0131 24.0 59.191101 13.0 71.013298 20.0 73.028999 17.0 75.008202 68.0 75.305298 14.0 76.011597 13.0 78.958504 48.0 87.0084 272.0 88.0401 999.0 89.023903 32.0 89.043404 52.0 94.980499 16.0 96.9599 732.0 96.969398 294.0 96.976402 14.0 98.955704 20.0 100.592598 15.0 101.0242 90.0 105.617203 17.0 106.626701 15.0 110.985298 32.0 115.163803 15.0 117.019501 15.0 127.006203 16.0 127.519203 16.0 128.581894 13.0 129.019302 36.0 129.183304 17.0 130.050995 59.0 135.029999 509.0 136.033203 105.0 137.034103 228.0 138.037506 23.0 147.821396 15.0 152.995697 47.0 160.0616 241.0 161.065002 20.0 165.040405 55.0 166.044296 21.0 172.061493 28.0 175.440598 16.0 177.187897 15.0 190.072098 47.0 195.050598 23.0 202.071503 23.0 211.001099 16.0 237.061798 123.0 250.093201 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345980 PEPMASS=482.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 303.074 Da; putative annotation: N/A; putative formula: C15H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345980 SCANS=24441 71.012604 681.0 72.015999 105.0 73.028099 87.0 85.028198 590.0 87.007599 83.0 89.023201 959.0 90.026497 170.0 99.0075 78.0 99.044197 104.0 99.924698 129.0 101.023201 756.0 102.026604 142.0 109.028297 83.0 111.007301 87.0 113.0233 407.0 114.026604 118.0 115.919403 81.0 116.927299 158.0 119.033897 500.0 119.048897 75.0 120.037201 113.0 125.023399 228.0 126.026497 65.0 129.018204 123.0 137.023605 125.0 145.028397 140.0 152.010498 304.0 153.018494 217.0 155.033798 82.0 161.044495 211.0 163.039001 416.0 175.096893 101.0 179.055298 71.0 191.018707 77.0 201.112503 611.0 202.116104 82.0 209.029999 99.0 209.117798 999.0 210.121506 169.0 227.128601 93.0 253.093201 192.0 285.040405 165.0 289.0737 94.0 290.076385 187.0 300.058899 113.0 315.07251 143.0 321.108612 105.0 327.050812 138.0 339.120911 132.0 481.265289 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345981 PEPMASS=745.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 384.2014 Da; putative annotation: N/A; putative formula: C18H32N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_B_NEG:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345981 SCANS=24442 70.3451 13.0 115.365196 15.0 161.084595 14.0 185.709396 14.0 220.529907 22.0 220.555893 52.0 287.167114 18.0 303.155304 17.0 306.589203 16.0 329.176208 999.0 329.213806 20.0 330.179413 19.0 359.220093 17.0 360.226593 28.0 361.202393 449.0 440.318115 14.0 681.344727 84.0 713.369812 224.0 745.396484 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345982 PEPMASS=1065.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 619.214 Da; putative annotation: N/A; putative formula: C36H33N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3034:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345982 SCANS=24443 127.013298 17.0 147.066101 435.0 160.036606 17.0 173.010193 11.0 188.038193 22.0 206.001907 26.0 219.014694 14.0 220.007797 12.0 221.084702 22.0 236.103806 29.0 248.717896 16.0 252.100998 28.0 252.303497 10.0 261.049408 13.0 262.085205 29.0 269.138794 16.0 270.037506 24.0 280.0979 586.0 281.101501 92.0 283.048706 18.0 286.134613 15.0 290.066406 16.0 293.081512 12.0 296.051086 11.0 296.202209 14.0 298.063202 677.0 299.065796 57.0 300.057404 20.0 309.624786 27.0 314.073212 17.0 316.072388 96.0 317.08371 20.0 358.082306 11.0 360.083588 16.0 384.112396 12.0 441.154694 14.0 444.996704 11.0 446.137909 999.0 446.971588 14.0 447.138702 117.0 448.131287 24.0 532.17572 14.0 610.902771 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345983 PEPMASS=234.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345983 SCANS=24444 51.310799 33.0 52.7514 28.0 53.0312 26.0 53.0434 28.0 53.147099 32.0 54.315701 28.0 59.012501 430.0 60.591499 32.0 61.987 999.0 75.007401 68.0 83.012398 61.0 85.028099 55.0 89.023102 39.0 101.023003 172.0 101.979202 39.0 104.199402 36.0 109.748497 37.0 125.979599 70.0 131.034103 122.0 141.378403 37.0 149.044495 786.0 167.991196 99.0 215.913406 153.0 231.218201 37.0 233.923996 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345984 PEPMASS=405.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 196.0342 Da; putative annotation: N/A; putative formula: C5H12N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:4827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345984 SCANS=24445 59.013199 208.0 59.225399 41.0 59.648499 43.0 60.452801 42.0 61.987701 125.0 64.569702 40.0 71.013199 288.0 83.513496 40.0 84.4515 36.0 85.029099 138.0 87.008202 53.0 89.023903 226.0 95.7183 46.0 98.460701 40.0 99.588997 48.0 101.024498 100.0 113.0243 94.0 119.034401 48.0 191.056396 334.0 239.738693 54.0 244.037994 45.0 244.798294 52.0 262.682709 45.0 268.198486 53.0 277.987091 47.0 295.103088 999.0 311.283295 44.0 405.102203 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345985 PEPMASS=337.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 30.0088 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345985 SCANS=24446 201.076599 16.0 261.089203 20.0 263.105103 190.0 289.085388 13.0 293.116089 15.0 307.095306 624.0 319.094513 11.0 337.105713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345986 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 158.0733 Da; putative annotation: N/A; putative formula: C11H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345986 SCANS=24447 57.0336 390.0 59.012798 999.0 69.033798 205.0 71.012802 491.0 72.992203 999.0 73.028503 888.0 75.007599 760.0 83.012604 269.0 83.0494 520.0 85.028603 941.0 86.023697 272.0 87.007797 788.0 95.049103 418.0 97.028503 427.0 99.0075 308.0 99.043999 501.0 101.023399 391.0 107.0495 205.0 109.065399 216.0 111.044403 361.0 112.039703 302.0 113.023102 532.0 121.065002 416.0 123.044296 393.0 124.0392 232.0 125.023598 371.0 125.060204 242.0 126.707603 245.0 127.038902 322.0 131.033401 206.0 138.055099 367.0 139.0746 226.0 145.064896 236.0 151.075897 348.0 157.065308 207.0 163.075806 224.0 169.051193 220.0 173.096207 231.0 175.076096 218.0 177.091599 345.0 179.071503 225.0 189.091797 374.0 191.070908 216.0 203.107407 421.0 220.6306 569.0 220.656998 543.0 239.216599 234.0 319.100098 227.0 353.123291 469.0 379.101593 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345987 PEPMASS=481.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 392.2944 Da; putative annotation: N/A; putative formula: C25H36N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:4343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345987 SCANS=24448 53.4813 30.0 59.012199 54.0 61.987 38.0 66.070396 33.0 67.830704 24.0 71.012398 191.0 73.028099 41.0 80.9636 37.0 89.023102 355.0 110.974701 33.0 137.505096 27.0 173.236496 29.0 237.190094 30.0 284.268799 47.0 334.585388 30.0 423.274994 68.0 480.344604 46.0 481.236908 318.0 481.318787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345988 PEPMASS=186.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 16.0164 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345988 SCANS=24449 68.998199 265.0 113.032204 170.0 114.091499 85.0 142.086395 999.0 156.085098 997.0 170.070999 416.0 186.045395 218.0 186.103806 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345989 PEPMASS=858.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 599.6539 Da; putative annotation: N/A; putative formula: C41H81N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_B_2_NEG_C18:scan:11523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345989 SCANS=24450 67.4375 57.0 70.485802 43.0 70.630997 46.0 78.9589 901.0 84.524498 45.0 96.969398 206.0 149.321304 59.0 149.342697 84.0 152.996002 437.0 168.043396 264.0 183.501999 58.0 223.001907 179.0 241.012604 895.0 242.015701 96.0 255.233704 999.0 256.237091 581.0 259.024414 66.0 259.24411 62.0 260.247711 71.0 297.040314 97.0 303.2341 558.0 304.237305 441.0 315.047791 57.0 320.7323 55.0 391.227692 193.0 392.230011 141.0 417.296509 55.0 554.284485 99.0 817.227722 60.0 858.525879 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345990 PEPMASS=171.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLPUTRESCINE (delta mass: 41.9667 Da; putative annotation: N/A; putative formula: C26H38N8O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345990 SCANS=24451 58.028 126.0 58.0284 389.0 58.028801 710.0 58.029202 999.0 58.029598 861.0 58.030102 516.0 58.030499 197.0 69.034203 64.0 73.028 163.0 73.028603 280.0 73.029198 339.0 73.0298 247.0 73.030403 135.0 81.045601 62.0 82.994003 69.0 82.994698 200.0 82.995399 340.0 82.996201 406.0 82.996902 286.0 82.997597 148.0 83.049301 67.0 83.050003 86.0 83.050697 81.0 83.051399 57.0 97.027603 83.0 97.028503 151.0 97.029404 204.0 97.030296 160.0 97.031197 89.0 125.0242 62.0 125.025597 57.0 126.985298 61.0 126.986702 65.0 127.073601 58.0 127.074898 138.0 127.076302 172.0 127.077698 127.0 127.079002 58.0 129.100006 57.0 129.101395 139.0 129.102798 228.0 129.104202 234.0 129.105499 148.0 129.106903 65.0 171.113998 60.0 171.135193 58.0 171.137299 96.0 171.139404 172.0 171.141602 131.0 171.143707 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345991 PEPMASS=471.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 278.0434 Da; putative annotation: N/A; putative formula: C6H10N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345991 SCANS=24452 57.033699 295.0 59.012901 642.0 69.033501 241.0 71.013 327.0 72.992203 999.0 73.028603 364.0 79.956299 234.0 80.964401 457.0 83.0494 264.0 85.028503 473.0 87.007797 704.0 95.0495 307.0 96.959198 361.0 97.028603 369.0 99.007797 343.0 99.044197 239.0 101.023903 235.0 107.049301 314.0 109.028603 415.0 109.065002 226.0 111.007797 269.0 111.044296 368.0 113.023598 418.0 115.038902 223.0 121.0653 327.0 123.044502 461.0 125.023598 438.0 135.044495 279.0 137.059998 351.0 139.039703 362.0 147.0811 229.0 149.060104 319.0 151.039398 265.0 153.055405 236.0 161.060104 280.0 161.096497 243.0 163.076096 285.0 165.055206 233.0 167.033905 234.0 175.025101 220.0 175.075806 273.0 177.055298 222.0 187.076797 293.0 189.091797 309.0 189.128296 236.0 201.091797 310.0 203.071899 272.0 321.135986 228.0 427.131012 234.0 471.107605 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345992 PEPMASS=265.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21a_NEG:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345992 SCANS=24453 57.033401 18.0 59.012798 16.0 78.9179 67.0 79.956398 56.0 80.915901 146.0 80.964203 52.0 91.029297 17.0 93.033501 14.0 96.959198 63.0 97.065002 12.0 105.044701 70.0 109.064796 11.0 111.007698 18.0 115.029503 14.0 130.991806 15.0 133.0289 49.0 133.039703 494.0 133.051697 11.0 147.081604 11.0 159.019394 27.0 165.091797 15.0 177.029999 999.0 177.056702 20.0 177.090805 41.0 177.128098 65.0 193.087906 12.0 193.1241 12.0 194.985992 13.0 203.1073 19.0 203.143402 33.0 207.138596 179.0 216.9897 12.0 220.113098 33.0 220.920197 53.0 221.020294 733.0 221.0392 20.0 221.059692 12.0 221.081696 11.0 221.117599 56.0 221.154297 167.0 226.934692 18.0 228.933105 62.0 247.134094 16.0 264.913696 27.0 264.991608 13.0 265.011902 11.0 265.076111 14.0 265.111115 88.0 265.145691 329.0 265.181213 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345993 PEPMASS=584.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 153.0557 Da; putative annotation: N/A; putative formula: C5H8N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345993 SCANS=24454 59.012699 37.0 60.007801 237.0 66.008499 21.0 78.957802 50.0 79.956001 86.0 80.963898 45.0 82.004601 22.0 83.049103 17.0 96.007896 18.0 96.958702 19.0 96.9683 26.0 97.064301 18.0 111.0802 25.0 114.054703 18.0 121.028099 197.0 125.095703 31.0 137.056793 59.0 142.862701 16.0 149.056702 477.0 150.060104 34.0 171.357803 16.0 177.051498 16.0 178.025497 32.0 181.082993 36.0 193.0634 26.0 193.082901 61.0 196.388794 16.0 214.853607 32.0 214.865601 31.0 225.109695 24.0 237.090302 29.0 254.905899 34.0 302.651703 31.0 313.070312 23.0 329.131989 98.0 330.132599 17.0 341.133087 222.0 342.135315 38.0 350.234985 61.0 359.142609 37.0 371.142792 167.0 401.154114 87.0 431.163391 999.0 432.166687 146.0 434.830994 23.0 521.20813 40.0 522.211609 23.0 551.218018 50.0 552.220703 59.0 584.356323 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345994 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Glu (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH1_2:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345994 SCANS=24455 69.564102 14.0 82.028099 19.0 98.777496 14.0 99.9897 17.0 110.023399 19.0 127.050598 355.0 128.034393 999.0 129.037903 37.0 145.0616 15.0 146.044296 27.0 147.043701 36.0 164.070801 81.0 169.097107 18.0 186.396896 18.0 194.093094 22.0 195.076599 19.0 195.721695 17.0 195.862 17.0 209.357605 16.0 214.088104 17.0 231.114807 54.0 239.065796 64.0 275.104797 803.0 276.107086 58.0 342.148987 23.0 422.155212 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345995 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345995 SCANS=24456 53.826 99.0 59.0131 483.0 73.028999 222.0 80.379204 135.0 106.089302 141.0 125.060204 157.0 129.411499 141.0 145.087402 369.0 155.108093 765.0 159.066605 208.0 171.102798 432.0 183.120499 175.0 196.992599 145.0 199.097595 334.0 201.1138 183.0 217.108307 816.0 231.124802 157.0 291.146088 999.0 291.178589 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345996 PEPMASS=233.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 43.9972 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345996 SCANS=24457 79.956299 22.0 96.959 15.0 145.065094 200.0 145.101196 19.0 147.026703 38.0 147.044403 36.0 161.042404 19.0 161.059998 16.0 161.096497 34.0 188.987 15.0 189.037598 999.0 189.051498 40.0 189.070602 11.0 189.0914 347.0 189.126404 50.0 204.989395 13.0 232.986206 19.0 233.026001 22.0 233.062805 14.0 233.083206 94.0 233.119995 109.0 233.154694 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345997 PEPMASS=309.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345997 SCANS=24458 57.033901 24.0 69.033997 25.0 92.994904 16.0 93.033997 57.0 96.184601 11.0 97.029404 72.0 104.953201 14.0 109.029503 11.0 111.0084 24.0 111.046097 12.0 112.985802 13.0 116.995697 13.0 117.034302 113.0 119.049896 672.0 125.097198 16.0 145.029099 999.0 147.045898 17.0 155.070908 14.0 157.386002 12.0 161.060196 940.0 161.071594 13.0 161.075394 15.0 163.075607 16.0 173.002106 14.0 173.019394 12.0 182.986893 12.0 189.055298 97.0 193.065308 15.0 197.117905 12.0 200.996307 47.0 203.072006 239.0 204.990494 314.0 205.009705 20.0 205.029205 12.0 211.077301 52.0 220.985794 24.0 221.001404 28.0 224.997299 101.0 228.989899 67.0 229.009598 19.0 240.988403 71.0 242.987793 40.0 243.066803 41.0 248.996307 72.0 265.18161 18.0 268.983307 74.0 288.993286 57.0 308.997192 48.0 309.115692 707.0 309.172485 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345998 PEPMASS=574.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 411.1386 Da; putative annotation: N/A; putative formula: C16H29NO7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16487_NEG:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345998 SCANS=24459 83.013397 42.0 85.028999 41.0 89.0242 151.0 89.302597 28.0 97.029297 196.0 101.0243 591.0 103.039703 56.0 112.986099 33.0 113.024399 148.0 113.037201 29.0 114.015701 30.0 119.035202 101.0 125.0448 32.0 143.034897 182.0 161.0457 999.0 163.061401 386.0 203.7491 31.0 205.071503 264.0 247.081696 100.0 265.092987 261.0 275.660492 31.0 277.269287 32.0 297.551697 35.0 315.704315 32.0 325.116211 168.0 367.12619 269.0 409.13559 197.0 419.678101 32.0 424.14621 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017345999 PEPMASS=349.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 172.1257 Da; putative annotation: N/A; putative formula: C13H16)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_52:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017345999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017345999 SCANS=24460 54.9426 167.0 57.034 999.0 57.037201 317.0 57.8853 156.0 59.013302 936.0 61.0415 175.0 64.191101 171.0 71.013199 199.0 71.049797 295.0 73.029099 361.0 83.0495 163.0 85.029099 382.0 87.007896 307.0 95.049896 235.0 95.289398 163.0 96.959801 224.0 97.028999 272.0 97.065598 167.0 99.044502 224.0 106.911003 179.0 109.065002 230.0 111.044403 262.0 111.080498 169.0 113.023804 168.0 121.065804 212.0 123.0812 246.0 126.904099 326.0 129.038803 157.0 133.065399 190.0 133.6651 171.0 135.831207 164.0 149.096497 238.0 173.096695 215.0 189.129196 217.0 199.149597 402.0 201.1297 197.0 203.108307 243.0 215.142899 235.0 217.123703 333.0 217.159698 753.0 237.311493 178.0 243.138596 445.0 243.176193 271.0 261.150513 525.0 261.186188 396.0 287.164703 298.0 305.141693 328.0 305.17569 319.0 349.125397 209.0 349.167786 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346000 PEPMASS=196.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-2-pyridinecarboxylic acid (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346000 SCANS=24461 55.131302 36.0 60.845299 35.0 65.689598 34.0 66.0336 157.0 69.384201 36.0 70.704002 105.0 76.871201 39.0 80.049202 396.0 84.721497 37.0 94.028603 464.0 96.683296 37.0 96.780701 44.0 108.044098 999.0 108.055199 44.0 109.015404 46.0 110.023499 71.0 110.059898 48.0 122.023201 75.0 124.038803 96.0 152.0336 381.0 152.079102 80.0 152.852097 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346001 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 86.0365 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S3:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346001 SCANS=24462 83.016296 26.0 96.0448 114.0 107.037498 195.0 107.046501 60.0 108.046204 211.0 110.061401 91.0 123.035797 193.0 136.036606 102.0 137.050903 204.0 138.054703 239.0 150.055405 999.0 151.061096 36.0 151.068405 107.0 152.072693 609.0 158.066299 183.0 179.059204 39.0 194.081406 344.0 194.121002 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346002 PEPMASS=946.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 765.3958 Da; putative annotation: N/A; putative formula: C41H59N5O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_13RF4435_NEG:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346002 SCANS=24463 69.799202 119.0 86.3536 96.0 89.023003 119.0 101.0084 104.0 101.023102 403.0 101.029404 100.0 104.944199 93.0 113.023399 119.0 143.033798 105.0 157.5103 88.0 161.044693 102.0 163.059998 269.0 205.070099 137.0 361.416504 101.0 520.521179 99.0 536.983582 92.0 550.944397 98.0 615.826416 106.0 639.490723 98.0 702.163513 105.0 737.422302 116.0 738.425293 230.0 899.464722 159.0 900.471313 999.0 946.465881 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346003 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346003 SCANS=24464 54.513699 160.0 57.0336 245.0 59.012901 774.0 71.012703 420.0 72.771202 173.0 72.991997 999.0 73.028503 776.0 75.007896 620.0 83.012901 419.0 83.048897 294.0 85.028603 599.0 87.007797 658.0 87.043999 312.0 89.023102 319.0 93.8032 170.0 95.049301 281.0 97.028603 385.0 99.007896 309.0 99.044296 563.0 101.023499 686.0 103.002899 202.0 109.028503 411.0 111.007797 317.0 111.044502 617.0 113.023697 330.0 115.038902 249.0 120.097504 170.0 121.064499 378.0 123.044197 428.0 125.060097 455.0 127.039902 191.0 137.059692 341.0 139.039505 257.0 141.055206 328.0 149.059998 264.0 150.067596 190.0 151.039597 256.0 153.054306 246.0 155.032898 178.0 160.841904 213.0 162.838394 319.0 195.066406 189.0 220.057404 418.0 220.083496 701.0 244.294296 180.0 303.159485 231.0 399.159393 204.0 425.189087 239.0 461.144287 841.0 461.202301 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346004 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C9H14N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346004 SCANS=24465 57.033401 332.0 59.012901 633.0 71.012802 429.0 72.992104 926.0 73.028503 842.0 75.007797 605.0 83.012901 205.0 83.049103 221.0 85.028503 466.0 87.007797 560.0 87.043999 243.0 95.0494 261.0 97.028198 374.0 99.007599 265.0 99.044098 377.0 101.0233 370.0 107.048897 298.0 109.028397 342.0 109.064697 184.0 111.007301 228.0 111.044197 295.0 113.023399 291.0 115.039398 243.0 116.927696 209.0 121.064796 264.0 123.0438 339.0 125.059998 225.0 127.039398 185.0 129.018402 195.0 135.080597 202.0 137.059494 293.0 139.039093 203.0 149.059906 297.0 161.059799 249.0 163.075302 280.0 165.054901 178.0 175.076096 238.0 177.092407 222.0 179.070496 175.0 189.055405 179.0 189.091507 206.0 191.070801 193.0 201.0923 268.0 215.070099 172.0 217.085495 207.0 220.503601 454.0 247.097107 206.0 379.139893 196.0 423.132202 283.0 455.156403 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346005 PEPMASS=428.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346005 SCANS=24466 59.012798 188.0 78.958199 131.0 85.608002 131.0 86.023804 164.0 87.007896 181.0 88.039101 164.0 89.023598 392.0 96.959198 140.0 101.0233 243.0 102.323898 99.0 104.034302 480.0 110.764397 116.0 114.055603 157.0 126.054604 553.0 128.034302 999.0 137.650894 120.0 144.065796 211.0 158.046005 146.0 188.055801 189.0 200.056 528.0 206.215195 119.0 221.887497 153.0 247.982101 364.0 248.075897 569.0 266.087799 247.0 290.088501 240.0 292.914612 142.0 299.0177 349.0 309.450409 115.0 428.08429 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346006 PEPMASS=254.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 59.9254 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346006 SCANS=24467 59.012901 18.0 75.007698 269.0 78.957901 236.0 94.9561 36.0 96.9589 38.0 96.968498 93.0 102.955902 21.0 118.9562 31.0 120.953796 27.0 126.9879 22.0 129.0186 79.0 134.951096 204.0 135.0289 366.0 136.938904 55.0 136.949097 42.0 138.9207 47.0 140.917206 289.0 144.972 35.0 146.951096 89.0 154.983002 22.0 156.912903 126.0 159.0289 19.0 164.944 360.0 164.960602 21.0 167.082001 21.0 170.890594 48.0 170.969604 17.0 180.923096 43.0 186.938797 54.0 188.962097 137.0 190.959503 45.0 192.974792 50.0 194.936905 34.0 195.050507 853.0 197.055405 40.0 198.903198 19.0 206.973999 17.0 208.970596 721.0 216.914993 44.0 218.868393 449.0 226.981293 60.0 236.879196 999.0 236.899597 30.0 236.964203 107.0 236.984299 227.0 254.867798 121.0 254.976303 80.0 255.002106 42.0 255.071304 43.0 255.097397 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346007 PEPMASS=214.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 106.0269 Da; putative annotation: N/A; putative formula: C3H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:6562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346007 SCANS=24468 61.9879 258.0 61.988098 257.0 66.034103 309.0 66.034401 557.0 66.034599 766.0 66.034897 635.0 66.035103 377.0 92.050301 242.0 92.050697 288.0 92.051102 206.0 94.029297 218.0 94.029701 300.0 94.030197 250.0 96.0448 351.0 96.045197 563.0 96.0457 609.0 96.046097 417.0 96.0466 220.0 108.044601 511.0 108.045097 861.0 108.045601 999.0 108.046204 697.0 108.0467 369.0 124.039597 386.0 124.040298 598.0 124.040901 564.0 124.041603 345.0 146.045593 257.0 146.046402 272.0 152.034302 211.0 152.035202 348.0 152.036102 354.0 152.037003 220.0 154.048798 207.0 154.049805 443.0 154.050705 695.0 154.051605 691.0 154.052505 443.0 154.053406 210.0 182.045593 309.0 182.046799 317.0 182.047897 202.0 184.060699 294.0 184.061905 371.0 184.063095 269.0 214.069702 399.0 214.071198 674.0 214.072693 794.0 214.074203 563.0 214.075699 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346008 PEPMASS=541.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 304.1324 Da; putative annotation: N/A; putative formula: C18H16N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346008 SCANS=24469 57.0336 253.0 59.012901 963.0 71.012901 589.0 72.992203 948.0 73.028503 732.0 75.007797 781.0 83.012901 283.0 83.048897 266.0 85.028503 613.0 87.008003 649.0 87.0439 262.0 95.049004 253.0 97.028297 504.0 99.007896 537.0 99.044197 392.0 101.0233 447.0 107.049301 290.0 109.028801 301.0 109.0644 259.0 111.008003 248.0 111.044098 438.0 113.023598 407.0 113.059799 380.0 115.919899 389.0 116.927696 400.0 123.044403 380.0 125.059601 380.0 127.0392 380.0 129.018494 265.0 137.059906 436.0 139.039001 233.0 147.044601 306.0 151.039993 444.0 151.075699 255.0 153.054794 270.0 160.841599 528.0 162.838898 419.0 163.075394 461.0 165.055405 286.0 179.070908 396.0 189.091904 240.0 205.087494 236.0 218.965897 702.0 218.992996 999.0 229.086197 344.0 231.1035 270.0 275.126587 239.0 303.132996 286.0 541.163818 446.0 541.240784 841.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346009 PEPMASS=239.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 86.929 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346009 SCANS=24470 64.768097 72.0 72.009003 103.0 80.180901 84.0 84.9366 133.0 85.944603 269.0 87.406998 81.0 90.369003 82.0 103.931198 178.0 107.049896 197.0 119.049896 117.0 120.314697 90.0 132.045502 98.0 134.061096 999.0 162.983002 81.0 190.980103 93.0 191.986298 215.0 192.994003 290.0 208.990005 144.0 226.999405 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346010 PEPMASS=501.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 338.1362 Da; putative annotation: N/A; putative formula: C17H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346010 SCANS=24471 50.0089 44.0 58.005199 64.0 59.013199 999.0 64.134102 52.0 65.091698 50.0 67.6269 53.0 69.864799 58.0 71.013298 842.0 72.992599 101.0 73.0289 189.0 79.880501 48.0 85.029198 186.0 89.024399 389.0 100.245003 61.0 101.0243 601.0 103.039902 421.0 119.034798 187.0 125.024399 412.0 163.061295 460.0 247.082199 150.0 307.102997 528.0 441.177094 904.0 457.371796 270.0 485.876587 68.0 501.197601 191.0 501.358887 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346011 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 312.0933 Da; putative annotation: N/A; putative formula: C17H16N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1001:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346011 SCANS=24472 121.029602 62.0 123.045197 115.0 133.029602 93.0 134.037399 143.0 135.045197 966.0 137.024506 30.0 161.024399 387.0 178.027206 11.0 179.034897 999.0 202.078796 13.0 285.076813 172.0 447.129211 965.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346012 PEPMASS=678.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 175.0956 Da; putative annotation: N/A; putative formula: C6H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346012 SCANS=24473 101.023102 63.0 131.081299 107.0 161.038696 16.0 161.048996 16.0 174.087906 185.0 179.055893 37.0 214.048203 27.0 341.108612 92.0 383.12149 61.0 425.146088 51.0 426.152313 39.0 480.959198 55.0 502.904602 56.0 503.131409 14.0 503.161896 441.0 678.206177 65.0 678.257629 999.0 678.309814 32.0 678.341492 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346013 PEPMASS=1059.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 880.4686 Da; putative annotation: N/A; putative formula: C46H72O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346013 SCANS=24474 71.016701 44.0 85.029404 50.0 89.027 65.0 95.016602 32.0 101.024597 162.0 113.024696 435.0 119.035896 111.0 131.035294 22.0 139.003601 397.0 140.004501 12.0 143.032593 52.0 149.046906 59.0 157.016403 32.0 161.044205 83.0 162.047897 17.0 179.055603 422.0 180.057999 13.0 289.056396 25.0 491.723694 12.0 529.344971 11.0 569.38501 11.0 589.375916 49.0 590.369385 11.0 601.374023 11.0 633.365295 12.0 643.385315 14.0 656.564209 10.0 657.400879 12.0 703.408508 31.0 729.384888 105.0 730.399414 27.0 775.428284 23.0 776.432617 10.0 835.445007 26.0 836.471619 10.0 879.438477 164.0 880.439514 58.0 880.530029 12.0 881.440186 10.0 1013.517212 10.0 1014.524719 12.0 1015.521484 21.0 1016.548279 14.0 1059.501709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346014 PEPMASS=425.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 251.943 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_G:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346014 SCANS=24475 58.028301 67.0 59.012402 99.0 70.028397 52.0 72.800003 14.0 96.007797 41.0 111.055099 29.0 114.018402 109.0 119.015503 75.0 129.065903 14.0 131.044998 73.0 155.045197 741.0 156.048706 11.0 173.055893 999.0 174.058807 13.0 232.924805 27.0 329.201904 64.0 347.213501 46.0 381.112915 10.0 389.271515 127.0 407.281891 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346015 PEPMASS=369.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 177.99 Da; putative annotation: N/A; putative formula: C8H2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:6050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346015 SCANS=24476 54.0779 64.0 59.013302 117.0 60.314499 82.0 73.0924 94.0 74.9907 277.0 80.539001 75.0 84.587402 87.0 89.0242 163.0 99.7705 90.0 101.042999 110.0 112.203697 86.0 113.024902 112.0 119.035301 99.0 119.485603 76.0 131.553207 91.0 149.064301 145.0 153.432999 94.0 161.024704 143.0 161.045593 131.0 161.060806 116.0 163.040695 268.0 165.055695 115.0 169.014999 118.0 175.040298 104.0 179.035507 152.0 187.040207 175.0 189.020203 93.0 190.027405 109.0 191.035202 142.0 191.056107 999.0 191.063599 116.0 193.014297 180.0 196.715805 86.0 203.035797 266.0 205.0504 453.0 207.031799 130.0 208.259094 94.0 225.361603 84.0 228.556595 99.0 231.0298 416.0 235.025101 91.0 241.566101 99.0 249.040802 107.0 294.391296 89.0 316.395996 109.0 337.020813 231.0 351.036713 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346016 PEPMASS=526.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 185.009 Da; putative annotation: N/A; putative formula: C3H8NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346016 SCANS=24477 148.740997 77.0 148.752701 161.0 173.528305 214.0 173.547104 999.0 184.001007 799.0 286.03241 395.0 304.040588 85.0 341.104614 127.0 346.056305 101.0 364.064392 504.0 406.073914 511.0 436.085693 344.0 466.095886 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346017 PEPMASS=351.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 35.9843 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346017 SCANS=24478 52.6348 161.0 56.002102 182.0 56.701801 156.0 59.013699 156.0 64.176003 149.0 76.9646 146.0 89.024002 175.0 113.0242 230.0 114.447304 160.0 125.035599 196.0 160.841705 872.0 169.097702 207.0 199.006393 158.0 304.277802 165.0 305.088013 367.0 315.167999 999.0 316.101807 210.0 333.127289 310.0 336.006989 175.0 351.02179 222.0 351.171906 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346018 PEPMASS=903.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 740.401 Da; putative annotation: N/A; putative formula: C40H52N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346018 SCANS=24479 71.012901 420.0 73.028702 99.0 77.779099 99.0 81.412003 94.0 83.012901 154.0 85.028397 254.0 89.023399 390.0 89.129601 93.0 97.042297 102.0 99.044197 999.0 101.023499 672.0 111.320999 121.0 113.023598 444.0 119.905899 105.0 124.015602 105.0 125.023598 96.0 143.084503 99.0 161.045395 123.0 187.838806 91.0 192.113495 112.0 218.091293 183.0 229.439301 108.0 295.838013 100.0 303.511108 175.0 403.59671 90.0 467.302002 163.0 527.058472 95.0 530.446228 107.0 611.342773 231.0 629.35553 225.0 757.403992 576.0 775.414673 143.0 857.450195 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346019 PEPMASS=871.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 612.5553 Da; putative annotation: N/A; putative formula: C35H72N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-WM_n:scan:3813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346019 SCANS=24480 78.958099 231.0 88.697403 32.0 96.968597 57.0 100.932503 37.0 115.919098 38.0 152.995102 319.0 167.091293 34.0 190.960007 28.0 217.122498 30.0 223.000793 199.0 241.011505 897.0 259.022308 60.0 259.242615 56.0 269.216187 52.0 269.248505 999.0 297.036987 110.0 303.232391 957.0 305.03949 70.0 315.044891 34.0 405.23941 233.0 510.417206 37.0 567.293091 153.0 585.30011 75.0 590.68573 42.0 871.530212 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346020 PEPMASS=407.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 49.9968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VX3T2:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346020 SCANS=24481 169.087402 72.0 183.013306 75.0 339.143311 136.0 339.200012 999.0 361.199585 849.0 369.225311 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346021 PEPMASS=214.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_O:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346021 SCANS=24482 79.957199 10.0 80.964996 12.0 111.006104 12.0 134.061096 341.0 135.045105 243.0 135.064697 12.0 168.990295 11.0 178.050995 999.0 178.920898 13.0 179.054199 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346022 PEPMASS=324.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 13.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Serum-1:scan:14627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346022 SCANS=24483 146.061203 17.0 147.046402 51.0 148.048004 17.0 163.088104 53.0 164.070404 71.0 175.087997 89.0 217.000793 13.0 250.120193 14.0 255.229401 13.0 267.150604 31.0 283.261505 21.0 288.802002 13.0 305.10199 16.0 305.240112 11.0 305.25 11.0 309.129089 14.0 310.136993 60.0 311.138794 999.0 311.166595 13.0 312.142609 361.0 313.145905 61.0 314.1521 16.0 321.149811 16.0 323.147308 10.0 323.186798 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346023 PEPMASS=582.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosamine (delta mass: 362.1028 Da; putative annotation: N/A; putative formula: C20H10N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346023 SCANS=24484 55.8223 129.0 56.342201 136.0 57.973999 166.0 59.012501 999.0 67.442101 130.0 70.958603 154.0 71.012299 937.0 73.028099 194.0 83.012299 286.0 85.028 336.0 89.023003 599.0 95.495399 151.0 101.023003 970.0 113.0233 289.0 119.033501 283.0 125.094902 161.0 125.699501 144.0 151.075104 474.0 165.054794 317.0 197.740295 184.0 200.6026 154.0 202.063904 227.0 252.412506 189.0 299.118713 178.0 317.125488 326.0 332.150391 994.0 494.867798 204.0 538.193481 884.0 541.850281 177.0 582.183777 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346024 PEPMASS=565.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1438 Da; putative annotation: N/A; putative formula: C20H32O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098479_n:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346024 SCANS=24485 59.012299 395.0 59.579399 110.0 63.1618 119.0 73.027901 316.0 85.028297 156.0 89.022903 246.0 101.023102 392.0 124.987396 133.0 126.242996 123.0 133.1008 459.0 163.060699 401.0 177.091095 999.0 187.220306 164.0 195.102203 211.0 205.071396 339.0 221.081802 366.0 232.121994 169.0 239.092194 285.0 400.229797 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346025 PEPMASS=471.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 278.0464 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346025 SCANS=24486 51.811298 43.0 59.012402 209.0 71.012497 330.0 72.991699 307.0 75.007301 276.0 83.899597 48.0 85.027901 403.0 87.007301 104.0 89.022903 65.0 90.969902 110.0 99.007401 75.0 103.002098 80.0 103.7556 48.0 111.048698 49.0 113.023102 207.0 115.002296 64.0 118.964897 999.0 124.229797 48.0 142.965607 70.0 144.980896 68.0 146.960007 210.0 165.090897 227.0 168.980698 277.0 170.960602 63.0 172.974792 79.0 174.955597 121.0 174.991592 64.0 196.9758 216.0 258.977814 422.0 263.023895 257.0 265.041992 59.0 267.054688 475.0 282.471588 52.0 295.050415 693.0 295.083588 71.0 309.065186 90.0 317.069489 95.0 337.060913 105.0 365.0513 61.0 425.073914 91.0 471.082306 56.0 471.221893 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346026 PEPMASS=252.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 116.011 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:2647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346026 SCANS=24487 88.043999 255.0 106.0429 249.0 107.0485 999.0 119.051102 724.0 122.028503 200.0 136.077499 352.0 149.042496 74.0 163.041199 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346027 PEPMASS=344.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346027 SCANS=24488 43.0154 200.0 44.364101 171.0 44.999199 200.0 46.997799 171.0 52.590801 171.0 53.0392 171.0 55.0173 171.0 56.019402 171.0 59.012001 999.0 59.698399 171.0 60.014801 400.0 61.016201 200.0 61.986099 171.0 69.030197 171.0 71.012901 599.0 72.012299 200.0 73.029602 599.0 74.0298 400.0 75.029602 171.0 76.034798 171.0 78.860703 171.0 79.014297 171.0 83.013802 200.0 84.015503 200.0 85.025902 200.0 89.022903 799.0 90.0242 400.0 91.0271 400.0 97.026497 599.0 98.0355 200.0 101.024597 599.0 102.025803 400.0 103.030403 200.0 104.0271 200.0 113.020302 400.0 114.029503 400.0 115.029701 200.0 116.034203 200.0 120.040604 200.0 121.040398 200.0 131.031906 200.0 132.0345 200.0 161.035294 200.0 164.048996 200.0 180.052795 171.0 222.076706 171.0 255.082504 171.0 281.243896 171.0 283.265015 200.0 284.264008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346028 PEPMASS=386.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 237.0108 Da; putative annotation: N/A; putative formula: C11H3N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346028 SCANS=24489 69.082703 158.0 71.0131 150.0 74.289101 143.0 74.990799 999.0 75.008698 127.0 75.255798 131.0 75.339996 135.0 75.402 89.0 89.024002 528.0 90.026901 204.0 95.952698 251.0 96.862503 147.0 96.960197 239.0 96.969704 239.0 97.074501 154.0 98.9562 166.0 98.969299 89.0 101.466698 81.0 112.987602 162.0 113.002502 77.0 113.0252 517.0 119.034203 208.0 131.035095 208.0 131.054504 93.0 161.0448 112.0 187.151199 123.0 266.097992 177.0 386.064392 162.0 386.1008 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346029 PEPMASS=444.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Noroxymorphone (delta mass: 157.9366 Da; putative annotation: N/A; putative formula: CH6OP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B5:scan:4412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346029 SCANS=24490 79.957603 50.0 80.965401 34.0 120.013 65.0 135.0457 11.0 202.088501 79.0 213.080399 10.0 227.0961 68.0 233.065399 58.0 240.104599 15.0 241.112793 21.0 242.119904 406.0 242.152206 13.0 243.066299 17.0 245.083801 64.0 246.078003 88.0 260.093689 13.0 268.099304 46.0 276.108795 18.0 277.056213 84.0 284.093597 12.0 286.109985 819.0 320.097595 101.0 325.040588 108.0 325.087585 12.0 326.037903 17.0 357.01181 81.0 364.088409 19.0 400.054688 99.0 400.181793 12.0 444.044891 999.0 444.171387 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346030 PEPMASS=383.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 70.0821 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC08:scan:9352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346030 SCANS=24491 312.147797 304.0 313.142212 41.0 313.142212 535.0 313.142212 999.0 313.145111 133.0 313.145111 338.0 313.145111 642.0 313.145111 821.0 313.147888 364.0 313.147888 444.0 313.147888 772.0 313.150696 157.0 313.150696 367.0 313.150696 528.0 313.153503 402.0 313.156311 307.0 313.386902 318.0 313.403809 164.0 314.076385 104.0 314.152405 364.0 314.312897 123.0 314.425598 178.0 314.591888 41.0 365.214203 263.0 365.308289 371.0 383.155212 311.0 383.217407 500.0 383.22049 333.0 383.223602 297.0 383.226715 577.0 383.23291 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346031 PEPMASS=280.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 98.047 Da; putative annotation: N/A; putative formula: C4H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S1_W1:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346031 SCANS=24492 95.062401 57.0 112.050797 123.0 116.069504 125.0 123.056396 999.0 137.069901 408.0 164.073898 223.0 176.073395 385.0 280.1297 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346032 PEPMASS=281.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 71.0061 Da; putative annotation: N/A; putative formula: CH2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346032 SCANS=24493 210.030304 999.0 211.031998 102.0 223.037003 11.0 238.024994 90.0 239.028503 18.0 253.047607 628.0 254.052597 97.0 281.044495 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346033 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 62.0158 Da; putative annotation: N/A; putative formula: C5H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_035:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346033 SCANS=24494 57.033699 589.0 59.012699 879.0 71.013 332.0 72.992302 760.0 73.028198 272.0 87.007301 343.0 107.050201 358.0 121.065102 469.0 123.079803 432.0 131.084595 333.0 135.044098 421.0 137.058395 329.0 149.058105 428.0 149.095505 999.0 165.0896 524.0 193.086594 466.0 237.071396 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346034 PEPMASS=321.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 144.0788 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346034 SCANS=24495 50.018501 28.0 51.007702 38.0 61.455799 29.0 71.013199 33.0 71.070801 29.0 75.007698 35.0 76.5513 35.0 80.361504 30.0 85.028603 49.0 85.292099 31.0 87.007797 179.0 89.023903 29.0 93.736099 36.0 97.028702 57.0 99.007896 97.0 103.162399 27.0 109.541 27.0 111.008202 40.0 113.023804 67.0 115.0756 999.0 122.083397 32.0 129.018799 156.0 141.018494 141.0 148.951996 141.0 154.694901 29.0 159.029205 187.0 160.787796 29.0 169.086807 56.0 174.9561 48.0 177.040207 212.0 197.081696 68.0 215.9534 33.0 217.454193 37.0 217.464493 45.0 222.553802 32.0 233.747696 39.0 254.546402 33.0 257.10321 146.0 275.113892 111.0 283.781494 35.0 303.498993 44.0 320.893402 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346035 PEPMASS=607.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 446.1655 Da; putative annotation: N/A; putative formula: C20H27N6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346035 SCANS=24496 71.012199 333.0 73.028099 303.0 97.027802 279.0 101.023102 823.0 102.955002 249.0 142.614807 125.0 143.0336 165.0 143.708206 136.0 145.060806 129.0 152.518005 160.0 159.065002 244.0 161.044601 999.0 226.299103 144.0 249.979507 138.0 279.106689 157.0 331.987701 156.0 441.162598 161.0 442.903107 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346036 PEPMASS=615.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 256.0816 Da; putative annotation: N/A; putative formula: C10H16N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096991_n:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346036 SCANS=24497 57.030899 36.0 59.012402 58.0 61.2449 34.0 64.016098 35.0 67.349503 39.0 71.012497 71.0 75.007202 142.0 78.191002 40.0 83.012199 82.0 89.022697 85.0 90.582603 42.0 113.022301 52.0 125.022903 49.0 131.969696 41.0 148.224396 45.0 154.997894 131.0 165.054398 108.0 170.021194 232.0 195.065598 362.0 214.743103 41.0 225.076294 249.0 329.103699 61.0 344.126892 137.0 359.150085 999.0 407.169708 358.0 431.426788 55.0 531.559998 52.0 544.097107 46.0 587.77063 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346037 PEPMASS=128.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 18.9094 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:extraction_blank_2:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346037 SCANS=24498 51.516201 407.0 56.476299 388.0 76.589798 465.0 78.720299 474.0 84.943497 999.0 85.453201 492.0 86.413002 425.0 99.926903 663.0 109.178596 554.0 110.023903 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346038 PEPMASS=247.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 54.0064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S1_W1:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346038 SCANS=24499 59.013199 602.0 60.019199 304.0 61.988899 411.0 71.013496 220.0 73.028702 335.0 80.966499 999.0 85.032097 241.0 97.030602 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346039 PEPMASS=435.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 242.0422 Da; putative annotation: N/A; putative formula: C10H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346039 SCANS=24500 51.227402 55.0 55.1703 59.0 59.013199 475.0 59.3442 47.0 64.4953 55.0 65.280197 50.0 71.013397 92.0 83.455704 57.0 86.161598 59.0 89.024002 174.0 91.913498 118.0 93.034302 304.0 101.0242 98.0 103.003502 999.0 111.045197 246.0 123.008698 88.0 124.8088 59.0 125.024101 126.0 126.988899 69.0 137.024094 77.0 139.991592 57.0 146.446503 61.0 151.003693 218.0 155.035004 172.0 169.014206 753.0 170.017807 63.0 171.029694 110.0 173.045395 959.0 191.056305 137.0 211.024796 175.0 241.033203 201.0 271.045685 127.0 331.066986 703.0 332.069489 102.0 369.079315 127.0 388.558594 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346040 PEPMASS=471.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 164.1042 Da; putative annotation: N/A; putative formula: C11H16O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-16-Neg_01_5830:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346040 SCANS=24501 119.035797 805.0 143.038193 895.0 225.873993 954.0 255.007401 328.0 269.048004 999.0 269.687988 343.0 307.098999 999.0 357.133606 582.0 389.105988 522.0 471.18399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346041 PEPMASS=501.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 158.0736 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346041 SCANS=24502 57.033798 342.0 59.012901 851.0 71.013 545.0 72.992104 891.0 73.028503 999.0 75.007896 536.0 81.033798 373.0 83.049103 201.0 85.028503 497.0 87.0075 681.0 87.0439 217.0 89.023697 229.0 93.033699 205.0 97.028397 385.0 99.008202 321.0 99.044296 370.0 101.023598 319.0 103.003098 247.0 109.0289 292.0 109.065002 285.0 111.044502 441.0 112.039803 269.0 113.023399 552.0 113.060204 228.0 114.055 250.0 115.0392 257.0 116.927902 252.0 121.065102 246.0 123.044403 352.0 125.023697 376.0 125.0606 398.0 127.039902 236.0 137.059692 329.0 139.039398 387.0 151.038895 220.0 153.054901 324.0 160.841599 345.0 162.838806 430.0 165.055603 252.0 165.0914 199.0 167.071106 280.0 175.076401 201.0 177.055695 204.0 193.087708 301.0 195.067093 205.0 200.092896 237.0 217.085403 222.0 225.777802 195.0 225.798599 292.0 501.205292 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346042 PEPMASS=248.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:30:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346042 SCANS=24503 50.744598 13.0 52.635201 13.0 68.012901 11.0 78.784698 10.0 91.054298 69.0 99.291 12.0 116.049698 108.0 117.033699 46.0 118.065201 76.0 125.882797 10.0 126.623901 12.0 131.048904 10.0 133.064606 18.0 144.081604 14.0 160.075897 32.0 169.786499 13.0 174.092407 20.0 186.091202 17.0 188.071106 999.0 204.102203 15.0 213.753693 10.0 240.464005 11.0 248.092697 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346043 PEPMASS=347.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 165.0715 Da; putative annotation: N/A; putative formula: C9H12NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346043 SCANS=24504 51.714699 26.0 66.975502 34.0 69.627197 37.0 79.891899 36.0 86.433403 37.0 92.4692 35.0 104.173599 33.0 108.737396 36.0 108.937401 47.0 125.155602 34.0 129.662994 45.0 147.044693 72.0 148.048492 109.0 159.018707 41.0 164.071899 744.0 165.075195 999.0 166.054398 281.0 167.057404 182.0 181.071594 511.0 182.074997 275.0 286.078186 38.0 287.0802 214.0 290.065887 53.0 303.053101 86.0 319.710999 48.0 325.045593 42.0 331.175415 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346044 PEPMASS=601.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 438.2476 Da; putative annotation: N/A; putative formula: C31H35P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_2:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346044 SCANS=24505 51.422001 70.0 56.3297 66.0 57.0336 116.0 59.012901 393.0 61.028599 138.0 69.0336 169.0 71.012604 114.0 71.0494 71.0 72.992104 283.0 73.028702 99.0 75.007698 683.0 75.044296 194.0 78.917801 88.0 78.972702 67.0 79.956398 94.0 80.964203 77.0 83.049202 305.0 85.028702 121.0 87.007896 138.0 95.048798 84.0 96.959198 186.0 97.028603 708.0 99.0439 111.0 101.0233 457.0 109.028503 111.0 111.044701 167.0 113.023102 346.0 113.059998 82.0 119.033997 899.0 125.059402 101.0 131.087097 75.0 149.060898 104.0 153.089294 81.0 163.060699 573.0 179.072098 120.0 182.047806 73.0 220.299301 125.0 220.322906 123.0 227.041 81.0 270.0896 79.0 303.1698 80.0 362.753906 71.0 499.274994 269.0 509.381989 77.0 543.304016 307.0 544.3125 80.0 557.315491 159.0 563.53363 78.0 601.313171 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346045 PEPMASS=437.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 68.018 Da; putative annotation: N/A; putative formula: C4H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346045 SCANS=24506 57.0336 228.0 59.012699 553.0 68.2938 152.0 69.033501 180.0 71.012802 331.0 72.992104 479.0 73.028603 217.0 73.378899 138.0 74.328102 150.0 75.007797 142.0 78.958099 189.0 79.956398 153.0 85.028397 554.0 87.007797 701.0 89.023499 189.0 95.012802 255.0 96.959099 999.0 97.028503 230.0 99.007797 196.0 99.044197 234.0 100.039497 418.0 101.023399 295.0 110.023697 134.0 112.039299 610.0 113.023598 737.0 116.927597 319.0 121.064598 145.0 125.0233 195.0 127.0392 136.0 128.0345 220.0 129.018295 142.0 136.039505 577.0 137.059998 152.0 138.055206 156.0 139.039398 160.0 144.090698 138.0 154.050201 205.0 163.076004 158.0 168.066299 353.0 175.113007 162.0 187.074799 147.0 201.127304 157.0 209.900101 192.0 209.911804 186.0 234.098404 358.0 307.118713 169.0 351.10849 211.0 394.1185 137.0 395.098114 272.0 421.078186 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346046 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 42.9905 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC11:scan:34361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346046 SCANS=24507 107.387901 91.0 116.066399 935.0 153.0672 999.0 159.055801 590.0 198.485306 91.0 202.058395 91.0 218.085007 763.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346047 PEPMASS=857.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.9614 Da; putative annotation: N/A; putative formula: C11H17N5O16P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SPC-GM_n:scan:3420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346047 SCANS=24508 78.958199 179.0 96.968697 71.0 111.803802 23.0 152.995193 336.0 172.651199 25.0 205.195007 29.0 215.475204 50.0 223.001099 216.0 240.9888 19.0 241.011703 926.0 255.233093 999.0 256.236603 66.0 259.02301 83.0 259.243011 94.0 297.036987 137.0 303.173401 28.0 303.233002 955.0 304.235809 76.0 305.022003 41.0 315.047485 65.0 391.224396 224.0 392.232513 35.0 405.654602 25.0 553.278381 155.0 571.289185 36.0 621.056885 25.0 857.513916 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346048 PEPMASS=453.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 108.0614 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_VAC3T2:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346048 SCANS=24509 112.986397 39.0 125.060898 552.0 151.075699 17.0 165.092896 154.0 166.100601 13.0 180.972702 14.0 195.103302 15.0 229.090393 999.0 248.960999 55.0 300.130005 18.0 316.948914 37.0 355.157593 493.0 385.178986 34.0 407.280396 134.0 407.296295 14.0 453.187714 22.0 453.213409 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346049 PEPMASS=277.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HORDENINE (delta mass: 112.9683 Da; putative annotation: N/A; putative formula: C2H-1N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346049 SCANS=24510 55.654099 579.0 59.014198 726.0 78.605202 530.0 106.041603 999.0 122.072899 799.0 148.399597 607.0 164.107803 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346050 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 204.1157 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_053:scan:3456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346050 SCANS=24511 57.033501 742.0 59.012798 999.0 71.0495 300.0 72.991699 447.0 73.028198 676.0 83.049103 325.0 85.028297 296.0 85.064903 160.0 87.007301 521.0 87.0439 520.0 95.048698 205.0 96.959198 321.0 97.028397 328.0 97.064697 338.0 99.007301 192.0 99.043999 259.0 109.064598 261.0 111.043503 237.0 111.080498 223.0 113.022797 241.0 113.059998 192.0 115.039597 171.0 121.063698 179.0 123.080299 201.0 125.0233 171.0 125.060204 253.0 126.903503 201.0 127.0392 165.0 127.074799 177.0 137.060394 212.0 137.0952 340.0 139.075104 246.0 147.081604 182.0 151.112396 162.0 153.051102 173.0 161.095505 221.0 175.111206 232.0 177.126801 189.0 189.126099 170.0 191.105194 258.0 191.141998 184.0 203.103897 250.0 203.142502 185.0 207.138794 190.0 217.119598 205.0 217.160904 201.0 231.175507 302.0 249.186096 320.0 293.172699 233.0 381.181885 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346051 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 156.0067 Da; putative annotation: N/A; putative formula: C7H8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346051 SCANS=24512 44.995399 250.0 55.0173 214.0 58.035801 214.0 58.8405 214.0 59.0131 749.0 59.496601 214.0 61.985001 214.0 66.000298 214.0 69.039497 214.0 71.011703 500.0 72.992401 214.0 73.4916 214.0 75.012604 214.0 85.027199 749.0 86.090599 214.0 87.004501 999.0 89.023003 500.0 96.727798 214.0 96.956001 214.0 97.998001 214.0 101.0233 500.0 109.029701 250.0 109.972298 214.0 111.009399 250.0 113.024803 749.0 119.942101 500.0 125.015297 250.0 129.016006 749.0 148.964905 214.0 151.033798 214.0 155.906799 214.0 159.029999 250.0 170.8815 214.0 177.038895 214.0 180.955399 214.0 181.078293 214.0 189.152603 214.0 199.045395 214.0 206.158493 214.0 216.946304 214.0 232.980606 214.0 236.127304 214.0 236.920502 214.0 255.008606 214.0 255.221802 749.0 257.1203 214.0 261.067688 214.0 268.041687 214.0 277.029388 214.0 283.014404 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346052 PEPMASS=401.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.9308 Da; putative annotation: N/A; putative formula: CN5O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346052 SCANS=24513 40.999802 73.0 44.994499 147.0 59.015301 147.0 60.015999 73.0 61.9851 73.0 69.030296 73.0 70.793999 73.0 71.011803 367.0 72.0112 73.0 73.027298 572.0 74.032402 147.0 78.955704 147.0 81.036003 147.0 82.037201 147.0 83.013901 147.0 84.015602 73.0 85.028603 73.0 89.023102 999.0 90.027 220.0 97.032204 147.0 98.031502 147.0 99.0373 73.0 101.023399 808.0 102.025902 294.0 113.018898 220.0 114.031197 73.0 115.041901 73.0 116.043404 147.0 119.035797 220.0 120.034599 220.0 125.020103 73.0 131.030502 73.0 138.972107 73.0 143.042206 147.0 144.035706 147.0 150.054504 73.0 161.044495 367.0 162.048294 534.0 178.878204 367.0 179.052994 367.0 179.877701 294.0 180.056793 294.0 180.887497 555.0 182.898499 73.0 198.896896 73.0 286.003906 73.0 300.052307 147.0 383.969513 73.0 399.9758 73.0 401.988007 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346053 PEPMASS=943.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 764.4359 Da; putative annotation: N/A; putative formula: C42H60N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346053 SCANS=24514 71.012901 614.0 75.5914 256.0 89.0233 999.0 96.958298 271.0 101.0233 715.0 109.837196 310.0 110.176598 296.0 113.023102 494.0 119.034103 374.0 154.034302 289.0 161.044403 393.0 182.420303 287.0 220.037598 993.0 492.095215 287.0 587.381714 271.0 740.426697 305.0 763.417603 293.0 892.624023 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346054 PEPMASS=219.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 70.0534 Da; putative annotation: N/A; putative formula: C3H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_26_HILICneg:scan:12344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346054 SCANS=24515 59.013901 658.0 70.139099 136.0 71.014 175.0 74.024902 452.0 79.908302 112.0 85.029404 139.0 87.057098 201.0 101.024902 443.0 113.0252 173.0 131.0466 854.0 132.050598 999.0 154.992599 145.0 175.072693 148.0 176.077499 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346055 PEPMASS=314.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 151.0292 Da; putative annotation: N/A; putative formula: C6H6N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:8723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346055 SCANS=24516 51.017799 63.0 59.013199 815.0 66.282303 96.0 71.013397 428.0 71.508202 85.0 79.880402 84.0 80.846603 84.0 83.049896 490.0 86.182999 76.0 89.0242 673.0 93.0345 106.0 109.029602 129.0 109.971497 78.0 121.029404 514.0 123.008904 456.0 125.024696 111.0 147.044998 165.0 151.003601 734.0 163.058701 213.0 191.071198 83.0 193.904297 91.0 205.086899 761.0 206.090302 140.0 206.1548 91.0 220.536301 85.0 224.628799 88.0 239.063797 999.0 239.565903 316.0 240.065796 142.0 257.191193 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346056 PEPMASS=479.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 286.1571 Da; putative annotation: N/A; putative formula: C18H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346056 SCANS=24517 57.033699 466.0 59.012798 997.0 71.012901 356.0 71.049301 297.0 72.992104 820.0 73.028503 713.0 75.007896 265.0 79.956398 914.0 80.916 312.0 80.964203 999.0 83.049301 462.0 85.028503 585.0 87.007797 757.0 87.044296 299.0 95.049202 313.0 96.959 774.0 97.028397 427.0 97.065102 279.0 99.044296 348.0 109.028503 353.0 109.065102 419.0 111.008003 241.0 111.0439 442.0 113.023598 296.0 115.0392 246.0 116.927597 250.0 121.064796 260.0 123.044296 397.0 123.080803 288.0 125.023804 277.0 125.060303 462.0 137.059601 474.0 139.039307 274.0 139.075699 335.0 151.076004 264.0 163.075699 277.0 165.091705 238.0 175.112305 266.0 203.108093 321.0 218.248093 365.0 218.275101 303.0 285.186707 350.0 303.160309 382.0 347.186005 265.0 373.203186 264.0 391.174896 313.0 391.216888 282.0 417.192688 308.0 435.211487 496.0 479.158508 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346057 PEPMASS=645.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 452.1895 Da; putative annotation: N/A; putative formula: C25H24N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346057 SCANS=24518 55.017899 203.0 55.969501 169.0 56.269001 168.0 59.012901 679.0 71.012802 750.0 73.028503 498.0 74.223396 172.0 79.0177 291.0 83.012604 773.0 86.0 228.0 89.023201 196.0 97.028 244.0 99.007896 384.0 101.023598 685.0 113.022697 164.0 115.038803 345.0 117.054703 999.0 125.023102 368.0 139.039307 221.0 159.065903 228.0 175.059494 381.0 224.450607 292.0 351.130096 357.0 409.171906 692.0 465.99881 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346058 PEPMASS=357.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_2:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346058 SCANS=24519 57.033699 165.0 59.012901 488.0 71.012901 271.0 72.992203 253.0 73.028603 285.0 75.008003 228.0 78.9179 159.0 79.956497 154.0 80.915802 202.0 80.964302 711.0 83.0494 139.0 85.028801 379.0 87.007896 384.0 87.044197 150.0 95.0494 139.0 97.028702 168.0 97.065102 151.0 99.044296 377.0 101.023598 177.0 109.028603 135.0 109.0653 139.0 111.044296 264.0 113.023697 175.0 113.059502 141.0 123.044701 251.0 125.060402 257.0 127.039299 141.0 137.059998 255.0 139.076096 209.0 149.061203 151.0 151.076294 258.0 153.055099 163.0 155.082596 154.0 163.076004 145.0 165.091599 207.0 175.076706 129.0 177.091904 222.0 179.070602 140.0 193.087006 137.0 209.082397 144.0 220.461304 282.0 233.118103 134.0 277.118408 182.0 277.148712 133.0 311.113586 261.0 311.147614 208.0 313.114685 131.0 357.06781 283.0 357.111603 999.0 357.161011 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346059 PEPMASS=277.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 74.9843 Da; putative annotation: N/A; putative formula: CH2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346059 SCANS=24520 51.192299 14.0 60.944401 12.0 63.3325 12.0 64.933197 13.0 74.987999 12.0 77.132896 14.0 79.5485 12.0 79.957603 24.0 80.964996 87.0 122.060799 12.0 152.299698 12.0 152.400208 15.0 166.028 14.0 167.034103 23.0 172.810898 13.0 189.055893 25.0 189.091797 34.0 190.0867 22.0 190.124496 19.0 194.793793 13.0 202.078705 999.0 203.082199 117.0 205.086197 16.0 215.108093 16.0 217.050705 46.0 219.029495 16.0 230.698105 13.0 233.046204 28.0 233.059006 14.0 233.082504 47.0 233.095306 19.0 233.129501 44.0 234.113205 21.0 235.061798 96.0 259.059509 17.0 277.037201 41.0 277.073212 322.0 277.087006 77.0 277.106415 45.0 277.120209 193.0 277.139587 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346060 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 222.1989 Da; putative annotation: N/A; putative formula: C15H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:47:scan:4433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346060 SCANS=24521 71.014 279.0 71.6492 27.0 72.993401 51.0 75.009102 205.0 78.546303 30.0 81.146599 29.0 82.954803 128.0 85.030197 339.0 87.009499 76.0 88.703697 33.0 89.025398 39.0 95.014603 51.0 99.010101 79.0 113.025803 516.0 117.020599 40.0 119.344299 31.0 132.552307 31.0 141.593307 31.0 199.223495 33.0 239.201797 654.0 249.062393 187.0 267.072815 999.0 299.421692 34.0 344.761292 40.0 486.7034 39.0 489.272614 781.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346061 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 188.0802 Da; putative annotation: N/A; putative formula: C8H16N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346061 SCANS=24522 112.054604 55.0 113.033798 110.0 130.060501 457.0 147.041397 157.0 162.828506 99.0 164.073105 381.0 308.124115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346062 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346062 SCANS=24523 57.0336 121.0 59.012699 483.0 69.0336 114.0 71.012901 318.0 72.992203 251.0 73.028603 250.0 75.007797 201.0 81.033699 139.0 83.012802 156.0 85.028503 588.0 86.023499 91.0 87.007896 467.0 89.023697 133.0 97.028603 160.0 99.008003 82.0 99.044296 113.0 101.023399 256.0 103.039001 130.0 108.045097 74.0 109.028397 87.0 110.023697 92.0 111.007797 82.0 111.044601 74.0 112.039703 82.0 113.023903 283.0 115.039101 199.0 124.039398 82.0 125.760902 72.0 127.038902 89.0 138.055603 108.0 140.071503 139.0 141.018799 150.0 143.034195 383.0 145.014099 95.0 150.055298 94.0 152.071503 77.0 163.060593 163.0 168.065201 82.0 173.0448 208.0 204.102402 115.0 207.075394 74.0 222.115295 70.0 222.288101 225.0 247.108902 250.0 263.113708 112.0 265.11969 279.0 291.099487 123.0 291.138 70.0 309.108704 999.0 309.140503 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346063 PEPMASS=217.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tryptamine (delta mass: 57.9108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_OHSU042_L_094_NEG_18Mar17_Lola-WCSH7906:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346063 SCANS=24524 103.024101 579.0 127.091698 308.0 129.074707 233.0 157.126297 339.0 159.094101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346064 PEPMASS=251.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1h_Benzo_g_indole_3_carboxyaldehyde (delta mass: 57.0327 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:042_p10_120min_VC_UR_Claudia_r1_DDA_NEG:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346064 SCANS=24525 56.0173 435.0 56.02 741.0 56.022202 518.0 56.028198 300.0 56.032902 999.0 56.036598 655.0 56.041 557.0 56.0434 502.0 56.045799 498.0 56.048199 920.0 56.051102 738.0 56.055099 587.0 56.063801 359.0 56.0681 639.0 56.072701 348.0 56.0756 547.0 56.080502 386.0 56.084301 399.0 56.087299 397.0 56.089298 431.0 56.093102 361.0 56.096298 468.0 56.1017 361.0 56.105499 301.0 56.108299 371.0 71.952202 374.0 71.968903 775.0 71.9786 381.0 71.986198 507.0 71.989899 438.0 72.000801 387.0 72.018799 352.0 72.031998 338.0 72.042198 319.0 85.355904 492.0 85.3573 480.0 95.810997 552.0 95.836899 455.0 95.8582 312.0 133.807907 334.0 133.8181 347.0 133.851196 360.0 133.886002 336.0 133.909302 326.0 142.897003 367.0 199.880096 295.0 199.914307 393.0 199.9487 324.0 200.005005 296.0 200.045898 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346065 PEPMASS=467.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A8:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346065 SCANS=24526 53.4468 129.0 59.013199 360.0 71.0131 218.0 73.028999 649.0 82.492104 123.0 89.0243 262.0 101.024399 233.0 104.817802 127.0 125.097603 235.0 161.019394 154.0 169.087402 344.0 181.123993 532.0 218.004303 146.0 225.111206 256.0 243.123093 185.0 249.377197 150.0 255.702103 150.0 265.006195 139.0 265.198212 154.0 287.148804 999.0 310.895905 157.0 327.458801 142.0 429.679291 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346066 PEPMASS=890.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 711.6394 Da; putative annotation: N/A; putative formula: C44H81N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_mid_191102221842:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346066 SCANS=24527 67.571098 56.0 71.0084 877.0 71.798203 49.0 78.954803 999.0 85.026398 82.0 86.593498 45.0 89.021698 679.0 96.968697 101.0 101.023697 505.0 112.984497 57.0 113.023598 338.0 115.919701 909.0 116.920403 80.0 116.927597 588.0 119.033897 256.0 131.034195 48.0 134.821899 57.0 143.033798 65.0 144.922195 92.0 152.994904 277.0 161.045395 75.0 179.055496 237.0 219.919403 55.0 241.011307 212.0 251.476501 54.0 268.657288 57.0 281.249908 72.0 283.264496 115.0 285.273193 61.0 302.682404 57.0 305.248199 68.0 306.249603 64.0 325.18399 112.0 337.347809 128.0 438.397614 481.0 439.401215 74.0 759.956421 66.0 844.690918 860.0 845.68988 335.0 846.700073 108.0 889.566284 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346067 PEPMASS=170.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 17.9283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346067 SCANS=24528 56.0126 23.0 57.033001 16.0 59.012199 48.0 60.0527 12.0 65.539703 15.0 74.023003 40.0 76.620903 15.0 79.951302 20.0 79.955803 389.0 80.963501 60.0 81.032898 85.0 82.9944 56.0 83.0233 20.0 85.028 19.0 88.038902 21.0 92.994202 22.0 93.032898 39.0 94.508904 19.0 94.979301 32.0 96.7873 15.0 99.924301 108.0 102.054497 42.0 104.994003 15.0 106.979202 145.0 113.023598 23.0 114.947701 85.0 115.918602 39.0 116.927101 352.0 117.926498 37.0 120.043999 18.0 121.027702 47.0 124.006302 39.0 127.038803 21.0 132.044006 44.0 134.049103 26.0 134.059799 999.0 135.0634 101.0 136.075195 52.0 138.054993 26.0 138.091202 51.0 154.945999 57.0 158.9384 26.0 162.018204 19.0 166.002502 24.0 166.016907 879.0 167.020203 50.0 168.011795 20.0 169.016098 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346068 PEPMASS=196.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Aminosalicylic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:2273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346068 SCANS=24529 50.359402 19.0 54.837299 20.0 60.722801 20.0 66.0336 999.0 67.0177 39.0 71.365997 25.0 71.369499 41.0 81.0205 63.0 81.0252 20.0 81.033302 33.0 82.028397 107.0 90.373901 20.0 96.0989 20.0 104.863297 22.0 108.044197 664.0 108.051498 45.0 109.015503 81.0 124.039001 27.0 127.9711 21.0 136.038605 24.0 152.033997 575.0 152.106796 149.0 153.090302 23.0 156.504395 19.0 185.681305 18.0 196.023697 99.0 196.060394 86.0 196.097504 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346069 PEPMASS=285.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 108.0215 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346069 SCANS=24530 59.012402 246.0 67.3489 130.0 71.012299 152.0 72.991699 154.0 75.007301 189.0 77.988701 119.0 81.033096 142.0 85.028397 203.0 96.958504 456.0 97.649597 128.0 99.007401 333.0 109.028397 194.0 109.064697 209.0 111.044403 152.0 113.022797 134.0 123.0438 408.0 125.023399 226.0 129.017899 181.0 143.033798 307.0 152.916901 239.0 153.018097 234.0 155.033707 186.0 165.039703 564.0 179.035202 256.0 180.911804 199.0 198.124207 375.0 225.006699 167.0 238.954605 203.0 242.114807 999.0 279.526001 149.0 285.029602 280.0 285.06369 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346070 PEPMASS=461.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 250.0848 Da; putative annotation: N/A; putative formula: C6H14N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346070 SCANS=24531 54.046799 233.0 59.012299 980.0 67.151604 359.0 70.6651 261.0 71.012299 911.0 82.4729 278.0 89.023003 999.0 101.022903 571.0 113.0233 324.0 119.237099 285.0 137.022507 616.0 146.777496 291.0 179.070297 375.0 225.076599 559.0 266.507599 308.0 267.086609 339.0 289.070709 517.0 461.168304 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346071 PEPMASS=906.616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 727.5603 Da; putative annotation: N/A; putative formula: C41H77NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:4057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346071 SCANS=24532 85.028397 467.0 89.023697 920.0 101.023499 999.0 113.023399 555.0 115.330902 376.0 143.034805 519.0 161.0466 415.0 305.02179 546.0 305.057892 839.0 529.765015 398.0 709.42627 611.0 787.242493 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346072 PEPMASS=347.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 186.0283 Da; putative annotation: N/A; putative formula: C8H13O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_07:scan:4389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346072 SCANS=24533 59.012299 456.0 71.012199 573.0 72.896698 107.0 87.006897 249.0 89.022903 641.0 101.022797 999.0 113.022903 431.0 123.693298 105.0 125.022598 173.0 129.018402 107.0 131.033295 133.0 143.033707 238.0 149.0439 144.0 161.043503 158.0 166.685196 114.0 169.707993 121.0 200.632996 234.0 221.068497 123.0 233.065506 151.0 249.468597 108.0 251.076401 155.0 310.360107 123.0 311.097412 683.0 347.073792 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346073 PEPMASS=463.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 270.126 Da; putative annotation: N/A; putative formula: C10H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346073 SCANS=24534 57.033401 456.0 59.012699 574.0 69.033302 214.0 72.991997 394.0 73.028702 999.0 75.007797 697.0 81.0336 213.0 85.028198 282.0 87.0075 330.0 95.049103 278.0 97.028503 389.0 99.008202 204.0 99.044197 319.0 101.023399 267.0 111.007797 211.0 111.043999 349.0 113.023102 317.0 116.927597 214.0 121.0644 255.0 123.043701 352.0 125.022903 296.0 125.0597 304.0 137.059906 226.0 139.039093 215.0 149.059906 280.0 173.060501 236.0 175.075394 332.0 199.112503 214.0 201.091293 251.0 213.091003 210.0 217.085098 197.0 219.101395 224.0 225.0923 300.0 225.128906 242.0 225.6931 331.0 227.108902 218.0 241.124695 227.0 243.103195 261.0 257.117798 244.0 269.115692 282.0 271.098785 302.0 283.132294 254.0 285.112701 298.0 301.143005 350.0 313.107208 263.0 317.139801 252.0 345.132996 308.0 389.118988 360.0 389.167908 200.0 433.154205 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346074 PEPMASS=324.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 145.0735 Da; putative annotation: N/A; putative formula: C6H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:3885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346074 SCANS=24535 50.906799 14.0 50.909199 12.0 52.615101 11.0 54.686001 12.0 56.804298 12.0 59.0131 73.0 61.364399 13.0 63.757702 12.0 71.013298 98.0 71.285301 13.0 72.992599 18.0 85.029404 19.0 87.401604 14.0 87.961197 14.0 89.024101 120.0 101.0243 108.0 113.0242 57.0 119.034897 66.0 132.066605 134.0 143.523407 16.0 144.066803 81.0 144.871902 16.0 156.104599 19.0 161.0457 27.0 162.077301 232.0 173.172699 19.0 193.510193 15.0 242.145599 19.0 294.120087 90.0 306.11969 60.0 324.129913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346075 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 274.1211 Da; putative annotation: N/A; putative formula: C9H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346075 SCANS=24536 57.033501 275.0 59.012798 584.0 69.0336 177.0 71.012703 370.0 72.992104 712.0 73.028503 739.0 75.007599 427.0 81.033302 219.0 83.012703 251.0 83.049103 234.0 85.028397 302.0 87.007698 577.0 87.044197 187.0 95.049004 162.0 97.028099 391.0 99.0075 391.0 99.0438 301.0 101.0233 245.0 107.049202 244.0 109.028603 231.0 109.064697 224.0 111.007401 189.0 111.044098 287.0 113.023399 377.0 115.039398 296.0 115.919502 196.0 116.927696 263.0 121.064598 167.0 123.044098 455.0 125.059799 239.0 135.043701 217.0 137.059799 277.0 139.039307 212.0 141.054306 234.0 149.059906 242.0 153.054596 166.0 160.841202 169.0 167.070099 182.0 177.091599 180.0 179.070007 172.0 181.050095 172.0 187.076202 165.0 217.087799 165.0 220.155197 745.0 227.107498 173.0 231.102203 177.0 273.115295 215.0 435.166809 190.0 479.152191 198.0 511.1745 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346076 PEPMASS=395.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 230.0213 Da; putative annotation: N/A; putative formula: C12H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:6923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346076 SCANS=24537 50.111198 55.0 52.5518 66.0 52.588902 56.0 52.668499 64.0 53.129601 56.0 59.7244 53.0 62.654999 55.0 64.428398 61.0 76.428299 65.0 83.597397 65.0 85.271797 69.0 91.030701 65.0 91.914001 119.0 103.733597 69.0 116.478401 70.0 119.051201 72.0 123.008904 90.0 125.0242 77.0 137.999695 71.0 169.014496 173.0 171.050995 79.0 191.035706 116.0 223.024399 88.0 239.193802 73.0 246.016693 269.0 247.024506 470.0 259.024109 159.0 275.019409 446.0 276.022614 130.0 284.837189 105.0 305.029999 999.0 306.0336 139.0 316.03299 116.0 317.030701 102.0 319.04599 79.0 320.210602 72.0 349.302307 90.0 359.041504 122.0 377.050995 86.0 384.7453 81.0 395.062103 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346077 PEPMASS=527.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 51.9794 Da; putative annotation: N/A; putative formula: C3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346077 SCANS=24538 51.186699 240.0 54.817001 267.0 59.012299 540.0 64.312302 244.0 68.987396 233.0 71.012398 237.0 89.022797 999.0 93.669502 300.0 106.824203 280.0 119.033401 339.0 125.417702 276.0 146.992004 296.0 256.072205 338.0 271.097198 319.0 438.321106 341.0 499.204193 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346078 PEPMASS=465.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 206.0008 Da; putative annotation: N/A; putative formula: C6H10N2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH6-0803-NEG:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346078 SCANS=24539 78.958099 320.0 96.968903 203.0 158.919907 65.0 168.988495 134.0 204.981094 637.0 222.996597 384.0 241.006805 80.0 241.018799 248.0 259.017609 468.0 273.032715 697.0 367.045105 764.0 465.0177 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346079 PEPMASS=991.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 798.1054 Da; putative annotation: N/A; putative formula: C45H26N4O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346079 SCANS=24540 50.8643 44.0 58.066002 39.0 59.014301 60.0 59.203602 40.0 72.9935 109.0 73.029701 229.0 85.0298 152.0 86.023399 39.0 87.009003 532.0 96.960503 580.0 96.967796 53.0 97.7472 41.0 101.025002 58.0 103.040604 69.0 110.976303 295.0 113.024696 308.0 115.004501 110.0 129.020096 40.0 131.035507 287.0 141.294601 40.0 157.015198 179.0 175.025406 999.0 193.036301 289.0 273.027313 41.0 351.0578 449.0 527.09198 310.0 541.1073 68.0 703.124329 210.0 879.155212 187.0 893.180176 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346080 PEPMASS=371.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 194.0957 Da; putative annotation: N/A; putative formula: C12H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346080 SCANS=24541 57.033501 534.0 59.012798 972.0 72.992203 663.0 73.028503 931.0 78.9179 312.0 78.958 254.0 79.956299 355.0 80.916 247.0 80.964203 407.0 83.049202 198.0 85.028702 258.0 87.007797 652.0 97.028603 251.0 99.044197 289.0 101.023598 248.0 109.0653 265.0 111.044403 294.0 113.023598 285.0 113.059898 278.0 115.039398 250.0 125.023598 258.0 127.075699 207.0 135.044495 265.0 135.080597 312.0 137.060303 248.0 141.054901 196.0 151.075897 332.0 153.091293 216.0 163.076096 194.0 167.070404 210.0 175.112396 221.0 193.086899 311.0 198.675598 216.0 207.139496 216.0 210.595093 372.0 233.119003 205.0 249.150208 250.0 281.176514 255.0 286.1203 196.0 295.118103 258.0 327.124207 202.0 327.162201 314.0 327.181488 195.0 328.150085 195.0 369.157013 762.0 370.161896 842.0 370.193909 208.0 371.114807 679.0 371.134613 790.0 371.171997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346081 PEPMASS=715.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 546.2202 Da; putative annotation: N/A; putative formula: C32H30N6OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3201:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346081 SCANS=24542 79.026299 22.0 92.030098 12.0 115.0522 16.0 122.035599 28.0 136.017303 274.0 137.023499 44.0 149.057205 14.0 151.0401 999.0 152.012604 17.0 163.042099 13.0 165.017105 12.0 285.073792 13.0 311.1297 13.0 342.110107 79.0 357.135986 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346082 PEPMASS=827.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 648.3314 Da; putative annotation: N/A; putative formula: C32H52N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346082 SCANS=24543 59.013 447.0 64.686302 258.0 68.925903 283.0 71.013 451.0 74.860703 273.0 89.023598 299.0 91.754501 282.0 101.023499 500.0 114.381599 242.0 119.033798 261.0 144.7453 271.0 161.045105 340.0 161.596298 271.0 191.608307 276.0 205.213104 283.0 241.1604 325.0 251.3311 266.0 317.887909 298.0 363.23999 340.0 367.614685 306.0 728.609375 297.0 791.409424 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346083 PEPMASS=316.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 44.9805 Da; putative annotation: N/A; putative formula: NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_31:scan:6998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346083 SCANS=24544 115.132401 92.0 229.040604 647.0 271.058289 999.0 286.605591 92.0 315.042786 944.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346084 PEPMASS=1221.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1060.3327 Da; putative annotation: N/A; putative formula: C52H56N2O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200428_neg_2:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346084 SCANS=24545 81.033401 43.0 83.012398 123.0 85.028 72.0 87.007004 85.0 89.022697 127.0 91.058502 36.0 95.011902 53.0 97.027901 347.0 101.022797 994.0 113.022697 425.0 115.039001 78.0 119.033897 72.0 125.022797 191.0 143.033295 290.0 161.044296 999.0 179.055099 133.0 203.054901 155.0 220.072601 41.0 221.065598 297.0 245.067093 69.0 250.676605 43.0 263.077393 60.0 323.1008 79.0 365.108795 192.0 383.121094 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346085 PEPMASS=1308.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1147.3717 Da; putative annotation: N/A; putative formula: C43H72N7O21P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200507_neg_1:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346085 SCANS=24546 80.390198 104.0 83.012497 158.0 85.028397 140.0 87.007797 131.0 89.023102 368.0 97.028198 298.0 101.023003 978.0 113.022797 649.0 118.9534 117.0 125.022797 243.0 143.0336 547.0 161.044296 999.0 179.055298 295.0 199.509903 133.0 221.065903 407.0 322.335114 122.0 365.111206 134.0 554.312317 138.0 815.086182 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346086 PEPMASS=347.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 122.0672 Da; putative annotation: N/A; putative formula: C8H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346086 SCANS=24547 73.042099 89.0 96.008698 85.0 103.0504 123.0 109.016998 235.0 110.027397 73.0 116.071602 130.0 124.039101 19.0 145.097 125.0 172.116898 91.0 181.093597 396.0 218.117096 77.0 223.111404 168.0 225.087402 999.0 267.091003 57.0 267.097992 127.0 329.150391 282.0 347.16629 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346087 PEPMASS=497.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 318.2043 Da; putative annotation: N/A; putative formula: C16H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346087 SCANS=24548 57.756699 223.0 59.0131 765.0 66.099098 230.0 69.153099 235.0 71.013298 928.0 72.016403 209.0 73.0289 441.0 85.029099 321.0 89.024101 570.0 92.446899 226.0 101.0242 887.0 102.019501 258.0 112.985703 645.0 113.0243 405.0 125.253899 231.0 128.122803 206.0 140.620193 206.0 143.637604 278.0 144.578598 205.0 147.817902 216.0 153.896301 241.0 158.978394 467.0 161.045502 591.0 165.128601 327.0 169.014099 379.0 179.611496 262.0 186.551895 212.0 261.005615 277.0 291.196991 615.0 319.212799 999.0 320.216187 233.0 333.205597 239.0 350.678406 262.0 394.862 277.0 451.255188 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346088 PEPMASS=399.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 58.2011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346088 SCANS=24549 59.012501 999.0 60.0158 59.0 61.016701 83.0 61.9869 801.0 61.9883 11.0 71.012398 27.0 89.022903 98.0 94.923698 13.0 97.714996 27.0 101.023003 29.0 113.022797 31.0 115.038902 150.0 116.971001 75.0 119.0336 56.0 121.028 51.0 128.9711 70.0 143.033295 28.0 143.106293 17.0 146.982193 14.0 161.044006 41.0 176.993195 78.0 179.054703 214.0 213.033997 16.0 255.2323 75.0 281.247986 36.0 283.263 40.0 303.232788 54.0 337.310211 32.0 339.304901 11.0 339.325989 437.0 341.108704 915.0 363.124115 10.0 399.065887 251.0 399.224396 69.0 399.2547 318.0 399.277405 19.0 399.307587 11.0 399.326599 16.0 399.349304 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346089 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 374.1363 Da; putative annotation: N/A; putative formula: C15H27N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G6:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346089 SCANS=24550 54.837898 149.0 59.0107 137.0 59.0131 984.0 71.013397 763.0 82.626198 185.0 84.778099 154.0 85.028999 200.0 89.024002 550.0 92.221603 175.0 101.024696 250.0 109.6371 179.0 127.246597 200.0 138.031799 269.0 153.056396 368.0 235.606293 217.0 257.747406 194.0 373.129211 304.0 419.172302 623.0 545.675171 215.0 551.214783 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346090 PEPMASS=533.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Undulatoside A (delta mass: 180.0622 Da; putative annotation: N/A; putative formula: C10H14O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346090 SCANS=24551 177.014297 613.0 252.461304 272.0 298.099304 488.0 353.092896 341.0 371.101196 999.0 371.433197 272.0 371.531097 409.0 421.21579 238.0 532.971008 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346091 PEPMASS=463.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 282.0514 Da; putative annotation: N/A; putative formula: C10H19O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346091 SCANS=24552 59.013599 48.0 63.7761 20.0 70.334999 94.0 71.013901 357.0 73.029602 38.0 79.185402 23.0 79.9571 25.0 85.029503 109.0 89.024498 129.0 89.348701 22.0 93.959099 24.0 101.0243 43.0 113.024498 59.0 131.035004 151.0 135.031494 56.0 160.514404 22.0 163.061798 250.0 267.072815 45.0 270.017303 25.0 271.323608 26.0 277.094696 34.0 295.0737 48.0 295.104095 597.0 427.088196 37.0 427.14679 999.0 463.123108 526.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346092 PEPMASS=804.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vincamine (delta mass: 451.3859 Da; putative annotation: N/A; putative formula: C28H53NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_34:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346092 SCANS=24553 280.23819 491.0 353.190704 431.0 744.538879 577.0 744.556213 999.0 744.829407 215.0 745.553711 215.0 746.556091 921.0 750.237488 362.0 786.546997 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346093 PEPMASS=369.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_18:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346093 SCANS=24554 54.449699 182.0 56.667099 176.0 59.012901 860.0 71.012901 333.0 73.028702 371.0 74.163803 182.0 78.958 377.0 80.964203 352.0 85.028603 457.0 87.008003 350.0 89.023598 353.0 96.959297 311.0 97.0289 284.0 101.023499 571.0 112.0159 207.0 113.023102 363.0 177.076401 597.0 206.085297 249.0 220.457993 863.0 220.485107 290.0 331.147888 443.0 369.122803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346094 PEPMASS=289.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 124.0246 Da; putative annotation: N/A; putative formula: CN8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0290_3:scan:4865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346094 SCANS=24555 51.1973 19.0 54.334599 17.0 57.031799 23.0 57.033199 98.0 57.1408 18.0 59.0126 25.0 59.646301 21.0 65.348099 22.0 71.4701 22.0 72.418999 21.0 74.023499 29.0 85.028099 141.0 87.007401 93.0 96.9683 125.0 99.007301 53.0 105.102203 20.0 111.007401 401.0 112.984001 47.0 114.018303 29.0 118.049599 251.0 120.011299 25.0 129.018005 591.0 142.996994 27.0 145.968796 20.0 147.028702 825.0 148.031998 28.0 173.007904 43.0 187.954407 21.0 189.934006 22.0 190.035004 103.0 191.018799 999.0 191.996307 23.0 192.021301 34.0 201.351105 19.0 208.9608 22.0 216.614304 29.0 243.863098 98.0 247.048096 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346095 PEPMASS=287.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 117.9642 Da; putative annotation: N/A; putative formula: C3H3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346095 SCANS=24556 106.042503 13.0 107.050301 525.0 112.985703 35.0 113.0028 37.0 151.0401 999.0 151.046997 19.0 151.050598 14.0 173.022095 201.0 173.503296 15.0 191.020096 11.0 193.027695 11.0 202.078796 181.0 202.095901 35.0 202.100693 25.0 219.015793 47.0 219.027496 575.0 241.009506 119.0 241.083099 27.0 287.014893 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346096 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 212.1208 Da; putative annotation: N/A; putative formula: C8H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S19_neg_1:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346096 SCANS=24557 57.0336 562.0 59.012901 999.0 71.013 336.0 71.0494 310.0 72.992302 563.0 73.028503 360.0 80.964302 561.0 83.049202 404.0 85.028503 524.0 87.007896 660.0 95.049301 357.0 96.959099 645.0 97.028503 354.0 97.065002 305.0 99.044502 377.0 109.028397 290.0 109.065002 418.0 111.044296 641.0 113.023804 381.0 113.059998 253.0 121.064796 403.0 123.044403 483.0 123.080704 339.0 125.059898 492.0 126.904099 277.0 135.080994 356.0 137.059998 527.0 139.039505 298.0 139.075394 359.0 149.059998 311.0 151.075897 451.0 163.075195 316.0 175.076096 265.0 177.091095 334.0 189.091995 276.0 191.107101 273.0 203.107498 252.0 229.123993 265.0 257.118805 263.0 257.155304 358.0 273.150085 355.0 275.166199 253.0 283.172089 339.0 301.144501 541.0 301.181488 367.0 319.155914 453.0 345.129303 302.0 345.174011 532.0 363.140411 727.0 363.189606 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346097 PEPMASS=402.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 61.0248 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D152_NEG:scan:4222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346097 SCANS=24558 56.7262 130.0 63.0168 128.0 63.578899 146.0 66.1362 128.0 66.494904 153.0 71.013496 188.0 73.0289 192.0 83.5774 137.0 89.023804 362.0 97.028801 191.0 101.023697 430.0 102.059097 136.0 113.023903 225.0 143.035004 149.0 148.759003 199.0 148.766296 192.0 148.7742 242.0 148.781403 146.0 148.796997 253.0 148.804398 200.0 161.045197 196.0 162.048798 203.0 246.406799 136.0 254.010101 146.0 341.107513 203.0 342.112305 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346098 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 68.0266 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346098 SCANS=24559 52.104401 67.0 59.012901 266.0 62.1539 61.0 66.7799 58.0 68.3993 60.0 71.012901 280.0 72.992104 179.0 73.028503 215.0 75.007797 81.0 80.238701 71.0 81.033203 99.0 83.049004 107.0 85.028503 563.0 87.007698 999.0 95.012901 176.0 96.959503 77.0 99.0084 134.0 99.044197 176.0 101.023804 188.0 106.559898 65.0 111.043999 91.0 112.0158 195.0 113.023399 532.0 115.0392 104.0 115.9198 62.0 123.044098 88.0 125.058998 74.0 138.055298 67.0 139.039001 96.0 143.033798 103.0 145.0495 78.0 178.175903 60.0 199.060699 65.0 224.658997 66.0 225.664902 173.0 230.291702 69.0 273.095001 67.0 299.117889 69.0 303.14801 91.0 335.090698 191.0 335.128906 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346099 PEPMASS=533.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.2023 Da; putative annotation: Cannabidiolic acid; putative formula: C22H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097074_n:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346099 SCANS=24560 57.057499 44.0 59.012402 128.0 65.803101 51.0 68.252098 48.0 72.9916 81.0 85.027901 91.0 87.0065 54.0 87.499199 48.0 92.565102 49.0 99.007103 67.0 113.022797 301.0 115.4217 49.0 121.028 73.0 131.033005 52.0 193.034698 433.0 206.645401 62.0 245.154495 115.0 265.149689 118.0 265.410706 56.0 279.23349 58.0 311.204987 111.0 313.216492 71.0 317.321991 57.0 339.197601 180.0 349.009491 74.0 357.208313 999.0 397.190613 82.0 399.349091 60.0 448.227814 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346100 PEPMASS=653.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 504.199 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346100 SCANS=24561 59.0131 298.0 71.013397 265.0 73.028801 51.0 74.320198 35.0 75.156502 30.0 81.356697 32.0 85.0289 50.0 89.0187 66.0 89.024101 999.0 91.297798 30.0 92.977798 31.0 99.008904 169.0 101.0242 505.0 113.024399 103.0 116.879997 35.0 117.888603 33.0 119.035301 46.0 125.024399 45.0 131.034805 239.0 136.7173 35.0 149.045502 874.0 161.046494 84.0 189.0923 83.0 191.056107 219.0 209.757599 38.0 221.068207 55.0 251.075897 48.0 254.517899 38.0 295.133789 51.0 311.099609 43.0 347.409393 38.0 441.287689 41.0 454.665192 46.0 531.595276 44.0 542.466187 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346101 PEPMASS=443.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 102.0312 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:3834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346101 SCANS=24562 44.996498 200.0 58.026299 200.0 59.009998 999.0 59.594398 171.0 60.011799 171.0 60.187199 171.0 61.981899 200.0 71.010696 599.0 73.027496 400.0 75.005501 171.0 77.496597 171.0 81.0336 171.0 83.012802 200.0 89.020599 799.0 90.027199 171.0 95.018997 171.0 97.026802 200.0 101.025002 599.0 102.011902 400.0 103.002296 999.0 104.8936 171.0 105.015999 200.0 107.847504 171.0 113.022102 400.0 115.040604 200.0 115.916496 171.0 119.032997 400.0 125.031403 200.0 131.030807 200.0 141.002594 200.0 143.035797 799.0 158.113693 200.0 159.120804 200.0 159.298203 171.0 161.0448 799.0 162.048599 171.0 179.049606 599.0 184.985901 171.0 185.990799 171.0 195.019699 171.0 203.049194 200.0 205.008499 200.0 221.062805 400.0 222.016602 171.0 223.014496 171.0 235.001999 200.0 245.063004 171.0 279.071198 171.0 305.088715 200.0 380.151794 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346102 PEPMASS=463.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 122.0378 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096959_n:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346102 SCANS=24563 53.1423 58.0 62.238899 53.0 66.148697 71.0 71.012199 198.0 72.2733 63.0 73.028 72.0 78.0075 71.0 83.170799 67.0 89.022903 999.0 91.905403 81.0 101.022903 82.0 110.988998 73.0 113.022903 94.0 133.049393 159.0 138.031403 155.0 139.038803 273.0 161.044495 411.0 254.421097 72.0 301.093506 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346103 PEPMASS=266.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1G:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346103 SCANS=24564 56.937199 34.0 58.381599 30.0 63.6693 32.0 76.203796 26.0 78.926804 30.0 102.798203 28.0 104.262703 37.0 107.036903 89.0 107.223701 28.0 108.044899 129.0 108.448799 29.0 114.901497 219.0 121.052696 77.0 122.060799 502.0 125.415497 29.0 134.0466 56.0 135.032303 53.0 138.055496 152.0 138.772095 31.0 150.055695 902.0 166.050797 260.0 168.058197 36.0 168.066299 999.0 169.833496 36.0 171.357101 32.0 173.461304 72.0 216.892807 30.0 250.111099 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346104 PEPMASS=799.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 638.3312 Da; putative annotation: N/A; putative formula: C34H54O7S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346104 SCANS=24565 59.012501 999.0 63.899899 29.0 67.240601 26.0 69.773499 36.0 71.012398 265.0 72.991997 39.0 73.028 121.0 75.007401 104.0 80.855301 26.0 85.028198 320.0 87.007401 254.0 89.023003 342.0 97.028099 46.0 98.970497 30.0 101.023102 541.0 103.038597 62.0 113.023201 156.0 115.038399 28.0 119.033997 147.0 122.959396 26.0 124.015602 131.0 125.023399 49.0 127.038803 34.0 143.033905 215.0 145.049393 52.0 161.044296 112.0 163.060104 112.0 179.055496 75.0 205.070801 87.0 240.383194 26.0 247.082397 62.0 343.226807 39.0 451.247986 59.0 462.896606 29.0 633.332886 135.0 651.342712 181.0 693.349426 959.0 753.371521 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346105 PEPMASS=391.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 302.1129 Da; putative annotation: N/A; putative formula: C21H18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346105 SCANS=24566 59.012699 356.0 63.592899 47.0 71.012703 150.0 75.007202 47.0 79.304199 45.0 87.007599 64.0 88.039299 65.0 89.023499 402.0 101.0233 59.0 113.023102 70.0 115.9198 49.0 116.070602 158.0 123.055199 60.0 128.034195 193.0 131.7556 49.0 165.065903 187.0 177.065994 157.0 189.265594 59.0 190.794907 53.0 195.077805 57.0 210.121506 52.0 217.061096 54.0 221.609299 77.0 229.063095 54.0 232.997696 60.0 245.092606 54.0 303.071991 96.0 340.369507 52.0 365.007111 55.0 373.201294 228.0 391.124908 81.0 391.285309 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346106 PEPMASS=903.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LNnT (delta mass: 197.0736 Da; putative annotation: N/A; putative formula: C7H11N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346106 SCANS=24567 71.012604 592.0 89.023399 760.0 101.023102 891.0 113.023399 659.0 125.0233 837.0 134.208694 441.0 161.044601 999.0 179.054901 562.0 196.061096 454.0 221.065399 672.0 245.066299 618.0 247.496307 473.0 337.611511 415.0 411.134094 441.0 478.3125 404.0 526.101929 602.0 552.358582 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346107 PEPMASS=383.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 174.0001 Da; putative annotation: N/A; putative formula: C7H2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346107 SCANS=24568 58.331902 86.0 59.013901 231.0 61.683701 83.0 61.897701 88.0 62.666401 75.0 67.356598 82.0 71.014 274.0 85.0298 268.0 89.024696 103.0 98.898102 79.0 101.024597 93.0 112.866203 80.0 114.056297 87.0 116.051498 133.0 164.7659 87.0 174.191605 89.0 189.738602 94.0 191.047394 999.0 203.070801 168.0 214.3405 99.0 214.359604 165.0 303.473999 93.0 304.832397 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346108 PEPMASS=501.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 144.0582 Da; putative annotation: N/A; putative formula: C3H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346108 SCANS=24569 55.018002 210.0 57.033401 326.0 59.012699 519.0 71.012802 491.0 72.992203 771.0 73.028603 811.0 75.007599 629.0 83.012604 310.0 83.048798 259.0 85.028297 519.0 87.007698 635.0 87.043999 222.0 95.048897 328.0 97.028503 465.0 99.0075 403.0 99.043999 320.0 101.0233 360.0 107.049103 232.0 109.028297 389.0 109.064697 238.0 111.007698 195.0 111.043999 242.0 113.023499 271.0 113.059799 220.0 115.039398 297.0 116.927299 288.0 121.064903 295.0 123.0438 374.0 125.023499 421.0 125.059898 296.0 131.034103 302.0 137.060104 359.0 139.039505 359.0 141.054703 196.0 149.059601 266.0 151.039597 217.0 153.054794 258.0 160.841202 230.0 161.060501 220.0 162.838501 339.0 163.076004 263.0 165.055206 282.0 179.071701 269.0 189.055298 192.0 189.091995 197.0 191.071198 211.0 225.9039 304.0 273.11441 186.0 465.177185 327.0 501.186798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346109 PEPMASS=569.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 387.2517 Da; putative annotation: N/A; putative formula: C22H33N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P65:scan:19875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346109 SCANS=24570 103.502899 68.0 134.982605 68.0 164.072601 999.0 176.520599 68.0 192.343506 68.0 235.042007 688.0 270.207306 371.0 388.245911 68.0 391.200897 155.0 391.229187 196.0 391.235413 736.0 391.235413 864.0 429.277588 74.0 429.494995 358.0 431.252014 371.0 432.774597 284.0 492.338104 68.0 509.27121 790.0 523.31958 621.0 523.323181 310.0 524.159607 81.0 524.629028 317.0 552.318481 952.0 552.322205 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346110 PEPMASS=1007.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 828.3757 Da; putative annotation: N/A; putative formula: C65H48) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_GA5_01_8202:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346110 SCANS=24571 71.013702 38.0 73.031303 27.0 79.054497 11.0 81.035103 17.0 83.015404 31.0 85.0298 41.0 86.0327 13.0 89.024696 169.0 95.013496 12.0 97.065903 19.0 99.044701 334.0 101.024002 371.0 113.023804 276.0 113.061203 38.0 119.0345 155.0 123.045197 132.0 124.051498 19.0 125.024696 999.0 126.0289 34.0 131.032593 42.0 141.056198 163.0 143.035004 57.0 149.046005 186.0 153.054794 64.0 155.035599 39.0 161.045197 304.0 164.0793 14.0 165.057907 13.0 179.055801 213.0 179.108795 130.0 189.074493 28.0 191.056503 21.0 197.125702 11.0 201.077301 59.0 203.063705 12.0 205.125595 11.0 221.065506 41.0 261.091095 22.0 327.144989 76.0 359.171814 25.0 369.158112 23.0 401.180389 28.0 402.164001 11.0 483.161102 10.0 503.215088 429.0 504.221893 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346111 PEPMASS=1003.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 812.4127 Da; putative annotation: N/A; putative formula: C32H60N8O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_BC2_01_3256:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346111 SCANS=24572 73.032402 16.0 89.025497 122.0 95.028702 10.0 99.008904 216.0 101.026001 40.0 113.024597 291.0 131.033997 112.0 133.882095 12.0 139.196594 10.0 149.045303 760.0 150.050003 25.0 161.045303 350.0 191.056396 999.0 192.058594 36.0 233.067703 794.0 234.069901 38.0 293.088196 433.0 294.095886 37.0 311.099915 224.0 312.106689 31.0 501.246887 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346112 PEPMASS=232.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 62.9514 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_P:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346112 SCANS=24573 59.013199 11.0 79.9571 32.0 80.964897 25.0 95.952202 35.0 96.959999 59.0 99.925697 13.0 106.042397 16.0 107.0504 149.0 108.045502 45.0 108.053596 20.0 115.9207 11.0 121.029503 11.0 136.932205 10.0 151.0401 999.0 152.035004 146.0 152.043701 132.0 153.019699 19.0 153.055801 15.0 156.955505 11.0 164.925995 26.0 184.950195 41.0 186.930496 17.0 187.007095 35.0 187.097504 20.0 187.941406 10.0 230.996902 420.0 231.998505 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346113 PEPMASS=279.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 88.1405 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37b_NEG:scan:3122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346113 SCANS=24574 57.033501 37.0 59.012798 47.0 73.028397 20.0 78.917801 165.0 79.9562 62.0 80.915802 267.0 80.963898 61.0 83.049202 28.0 96.959 194.0 121.028503 22.0 125.060402 19.0 175.076202 25.0 175.111801 40.0 177.090805 24.0 179.1082 25.0 190.996796 21.0 191.026505 972.0 191.046799 25.0 191.106506 41.0 191.143005 108.0 192.988205 32.0 202.916397 23.0 203.107895 26.0 204.919495 21.0 206.902496 34.0 207.138794 29.0 207.174301 45.0 217.123001 34.0 217.159805 113.0 218.987305 35.0 219.101593 20.0 220.028503 83.0 221.154099 91.0 232.914597 204.0 235.016693 159.0 235.134995 119.0 235.170197 531.0 235.200302 21.0 238.993103 37.0 247.135803 19.0 258.981415 29.0 261.149292 51.0 278.850311 19.0 278.907196 64.0 278.935913 21.0 278.986115 28.0 279.092804 23.0 279.124512 231.0 279.160797 999.0 279.195801 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346114 PEPMASS=943.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 196.0598 Da; putative annotation: N/A; putative formula: C7H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8497:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346114 SCANS=24575 99.044296 142.0 101.023697 92.0 112.986702 750.0 113.024803 173.0 113.063599 85.0 123.008797 84.0 131.030807 57.0 141.052994 135.0 143.0354 422.0 146.628601 99.0 161.046005 187.0 167.031799 490.0 179.054794 235.0 189.072495 65.0 193.039307 57.0 203.055603 224.0 221.072601 316.0 222.077805 61.0 243.054001 70.0 271.039398 66.0 276.128387 71.0 303.115906 273.0 305.089691 115.0 305.121307 59.0 323.100311 291.0 341.105713 129.0 345.12381 75.0 350.00119 61.0 405.141296 143.0 411.132599 58.0 420.34259 57.0 425.137909 92.0 485.146698 551.0 545.216309 58.0 567.189514 189.0 629.193298 808.0 630.190308 182.0 635.157227 59.0 647.198425 414.0 648.216492 127.0 668.230286 60.0 729.244812 999.0 730.259888 262.0 747.263672 435.0 751.238281 155.0 829.299072 683.0 830.306274 285.0 851.277222 164.0 852.303711 101.0 897.290588 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346115 PEPMASS=587.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 408.1292 Da; putative annotation: N/A; putative formula: C18H24N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_28_HILICneg:scan:14240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346115 SCANS=24576 50.661701 266.0 59.014 391.0 63.9375 255.0 89.024399 549.0 92.954201 287.0 95.922096 311.0 101.024597 314.0 113.024597 999.0 119.034203 284.0 125.862396 357.0 128.766907 269.0 161.045502 502.0 179.057404 391.0 246.300507 274.0 383.116486 493.0 425.127899 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346116 PEPMASS=583.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 242.0806 Da; putative annotation: N/A; putative formula: C12H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346116 SCANS=24577 51.629601 144.0 51.7495 163.0 55.3708 151.0 57.790199 147.0 59.012501 301.0 60.4622 160.0 60.583698 152.0 64.312698 161.0 71.012398 502.0 73.028099 443.0 89.023102 535.0 89.587799 182.0 90.191299 225.0 90.594398 166.0 91.406197 166.0 91.863098 198.0 95.038597 185.0 101.023102 920.0 101.071297 165.0 111.0075 298.0 124.880699 173.0 125.504402 198.0 131.033096 195.0 135.054596 173.0 174.955307 390.0 179.055496 371.0 186.119202 213.0 242.943207 257.0 246.130005 181.0 259.080994 999.0 267.420685 183.0 408.404297 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346117 PEPMASS=298.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 67.9957 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_13NEG:scan:5254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346117 SCANS=24578 70.388298 12.0 76.715897 13.0 78.447601 12.0 79.536598 13.0 79.957298 138.0 81.800697 12.0 91.350998 13.0 97.706596 12.0 102.297699 14.0 102.474098 14.0 119.439003 14.0 120.522102 11.0 124.655403 12.0 149.097305 144.0 150.100693 723.0 165.282806 16.0 165.4832 13.0 167.621307 14.0 173.4729 25.0 183.012207 19.0 203.456497 16.0 229.054596 114.0 230.057999 999.0 254.141006 13.0 298.157104 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346118 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 4.4711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S069:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346118 SCANS=24579 121.0299 209.0 151.037399 117.0 195.002106 262.0 196.990906 266.0 213.087006 277.0 229.011093 214.0 229.029007 641.0 229.108597 999.0 230.029297 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346119 PEPMASS=499.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Undulatoside A (delta mass: 146.0372 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060091:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346119 SCANS=24580 131.483002 17.0 131.487595 28.0 131.491806 15.0 131.496994 14.0 163.039307 11.0 191.055695 14.0 335.075897 29.0 337.092285 417.0 338.095612 21.0 353.087097 999.0 354.091309 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346120 PEPMASS=629.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 272.0542 Da; putative annotation: N/A; putative formula: C12H16O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346120 SCANS=24581 76.028297 49.0 91.389503 48.0 127.0019 56.0 313.218109 999.0 339.197601 48.0 357.208893 848.0 629.228088 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346121 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346121 SCANS=24582 51.7817 57.0 57.0345 217.0 59.013802 154.0 62.251598 54.0 67.018898 296.0 69.034798 129.0 69.146797 65.0 71.013802 340.0 73.740501 85.0 78.959 241.0 80.963303 177.0 83.014 82.0 83.0504 101.0 85.029503 246.0 87.008797 89.0 89.024399 79.0 93.034599 999.0 96.426399 73.0 97.0299 89.0 98.9562 91.0 98.974602 71.0 99.009003 218.0 111.009102 166.0 129.019394 574.0 137.288193 72.0 173.0457 555.0 187.805695 76.0 191.056503 156.0 219.051697 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346122 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scoulerine (delta mass: 5.3602 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S029:scan:24396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346122 SCANS=24583 134.080399 85.0 147.120407 149.0 285.205505 395.0 325.13739 89.0 325.2005 134.0 325.233002 133.0 326.143311 999.0 327.142792 89.0 329.164612 180.0 329.233795 90.0 330.178497 358.0 331.143799 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346123 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 30.0046 Da; putative annotation: N/A; putative formula: CH3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:3603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346123 SCANS=24584 52.243401 87.0 72.021797 103.0 81.033302 159.0 119.048698 180.0 121.027496 135.0 125.059196 185.0 147.0439 442.0 148.051102 151.0 161.060303 135.0 165.090805 251.0 191.033798 387.0 191.069702 278.0 206.058105 108.0 209.081299 999.0 235.059204 170.0 251.069901 103.0 251.092194 262.0 267.066589 129.0 327.125885 92.0 338.07901 124.0 341.10141 327.0 353.10321 389.0 371.113312 462.0 371.166687 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346124 PEPMASS=643.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.1511 Da; putative annotation: N/A; putative formula: C12H23N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346124 SCANS=24585 59.012402 526.0 61.9869 53.0 65.998299 91.0 66.0 438.0 71.012398 89.0 78.957603 91.0 81.176804 43.0 82.880898 45.0 84.989098 763.0 89.022903 390.0 101.023003 233.0 110.073502 38.0 113.0233 83.0 119.033501 223.0 152.9944 386.0 161.0448 44.0 179.055603 170.0 212.320404 39.0 241.216995 67.0 255.231796 238.0 256.236511 58.0 279.232605 434.0 280.237213 41.0 281.247498 385.0 282.252594 56.0 283.265289 418.0 284.26709 184.0 301.218689 65.0 303.232391 426.0 304.236206 156.0 305.216492 305.0 305.249512 269.0 311.22229 57.0 325.203308 38.0 327.234802 73.0 339.200897 999.0 341.108398 563.0 358.131897 46.0 359.295105 49.0 386.291595 65.0 400.985291 41.0 401.03479 44.0 480.306488 40.0 480.441315 195.0 481.446014 263.0 512.655518 40.0 561.40979 65.0 582.541687 56.0 642.490112 38.0 643.131714 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346125 PEPMASS=519.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 5-phosphate (delta mass: 290.3785 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21a_NEG:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346125 SCANS=24586 57.033699 133.0 59.012798 361.0 71.013 121.0 71.049004 99.0 72.992203 159.0 73.028397 164.0 78.9179 388.0 78.958099 681.0 79.956299 296.0 80.915802 374.0 80.964302 449.0 83.049301 90.0 85.0289 108.0 87.007797 182.0 87.257103 76.0 94.339401 71.0 95.0495 82.0 96.959 431.0 96.968597 216.0 97.028702 109.0 97.265602 72.0 99.043602 74.0 107.049599 80.0 116.9272 82.0 123.044296 84.0 123.080498 111.0 125.0597 71.0 126.904404 393.0 133.063293 86.0 135.080399 82.0 157.105499 85.0 163.013306 81.0 176.478394 82.0 181.084396 83.0 211.0009 999.0 225.132706 125.0 225.154907 133.0 248.855301 142.0 259.191711 246.0 304.878113 103.0 325.21759 76.0 439.115906 348.0 459.237213 86.0 475.273193 96.0 493.380493 92.0 500.944885 113.0 519.226929 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346126 PEPMASS=608.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGALACTOSAMINE (delta mass: 388.2469 Da; putative annotation: N/A; putative formula: C21H40O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_27b_NEG:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346126 SCANS=24587 54.111 35.0 56.582802 31.0 57.033501 48.0 59.012798 364.0 71.012802 376.0 72.991997 40.0 73.028503 48.0 75.007698 68.0 78.917801 35.0 83.012901 57.0 85.028503 508.0 87.007599 199.0 89.0233 49.0 90.621498 34.0 95.012299 37.0 99.0075 74.0 100.039299 812.0 101.022903 54.0 101.4944 32.0 103.002197 42.0 112.039299 296.0 113.023399 999.0 113.032204 22.0 126.301399 31.0 126.904297 45.0 128.034302 66.0 160.841293 69.0 162.838196 38.0 175.024094 153.0 202.071594 455.0 211.205505 140.0 223.573807 78.0 223.597397 67.0 312.253998 185.0 511.26239 35.0 590.322021 78.0 608.32843 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346127 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_047:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346127 SCANS=24588 57.033298 628.0 59.0126 999.0 69.034103 152.0 71.0495 263.0 72.991501 411.0 73.027901 411.0 80.963799 221.0 83.048798 250.0 85.028297 197.0 85.065399 193.0 87.007202 471.0 87.044098 203.0 96.958603 586.0 97.064201 220.0 99.005798 136.0 99.043404 266.0 109.064003 202.0 111.042999 273.0 111.0802 167.0 113.023598 284.0 113.059601 249.0 121.063698 158.0 123.080299 264.0 125.059601 258.0 127.0373 130.0 137.095398 194.0 139.074905 183.0 147.078903 152.0 149.096298 192.0 151.074905 156.0 153.091293 147.0 165.091293 147.0 175.110901 151.0 177.089706 151.0 187.111603 211.0 189.125397 190.0 201.126602 137.0 203.143295 153.0 217.158997 246.0 229.161194 169.0 243.174606 294.0 261.182312 455.0 344.327515 139.0 349.185608 217.0 393.187988 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346128 PEPMASS=481.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 330.2566 Da; putative annotation: N/A; putative formula: C15H34N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:6084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346128 SCANS=24589 53.4809 58.0 55.017601 50.0 57.033298 74.0 59.012402 114.0 69.535797 127.0 69.539902 135.0 71.012497 161.0 85.5158 42.0 89.023399 74.0 95.012604 43.0 96.778999 84.0 101.022903 63.0 125.095497 76.0 147.200806 39.0 151.060104 246.0 168.904999 39.0 171.1017 103.0 187.0961 64.0 198.542297 50.0 207.140396 47.0 230.786499 42.0 245.046402 53.0 309.207214 74.0 311.219391 51.0 320.092285 44.0 321.02121 47.0 347.293915 80.0 391.284607 82.0 437.326599 96.0 463.310791 340.0 481.252289 97.0 481.317291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346129 PEPMASS=989.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 648.2127 Da; putative annotation: N/A; putative formula: C39H40N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346129 SCANS=24590 323.100586 285.0 503.159088 204.0 545.166687 318.0 737.237488 185.0 749.234375 559.0 767.267273 251.0 815.328918 259.0 827.259583 261.0 869.281616 334.0 869.322876 201.0 989.346375 749.0 989.490417 999.0 989.613281 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346130 PEPMASS=251.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannitol (delta mass: 70.0628 Da; putative annotation: N/A; putative formula: C2H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346130 SCANS=24591 59.0172 999.0 71.013802 351.0 85.028198 96.0 87.059303 582.0 101.0243 784.0 113.023804 332.0 113.035301 111.0 124.052002 348.0 126.075401 467.0 207.112106 150.0 251.1315 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346131 PEPMASS=407.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 76.0542 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346131 SCANS=24592 57.034801 28.0 106.889999 21.0 144.2798 20.0 165.416595 22.0 191.1091 27.0 217.125 128.0 229.124893 51.0 247.099106 72.0 269.155914 41.0 287.165985 244.0 313.147614 33.0 331.156708 999.0 331.196991 20.0 332.160706 22.0 339.955597 19.0 353.180695 33.0 371.185394 47.0 389.198212 157.0 407.205292 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346132 PEPMASS=379.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 183.0325 Da; putative annotation: N/A; putative formula: C3H11N3O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:6484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346132 SCANS=24593 59.4119 46.0 66.882301 44.0 67.124802 45.0 116.928299 612.0 134.061005 457.0 135.064301 341.0 151.617798 51.0 153.927307 58.0 166.920898 51.0 178.035995 59.0 178.050903 999.0 179.054199 857.0 200.880905 89.0 252.116302 45.0 310.111511 65.0 333.937714 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346133 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 136.0529 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346133 SCANS=24594 52.433498 207.0 55.020802 206.0 57.0336 410.0 59.012901 999.0 65.932602 197.0 71.012703 378.0 73.028503 465.0 80.963997 426.0 83.049004 351.0 85.028503 713.0 87.007797 249.0 87.044197 256.0 95.049202 298.0 97.028 289.0 99.044296 466.0 106.067703 198.0 107.048798 217.0 108.187202 189.0 111.044296 207.0 113.059898 298.0 115.039703 215.0 123.044601 223.0 123.0811 265.0 125.059998 421.0 139.075195 338.0 144.845001 201.0 151.076599 279.0 153.054596 267.0 167.071701 214.0 179.070908 237.0 187.574097 207.0 199.087006 242.0 207.103302 220.0 225.039597 427.0 242.997192 372.0 286.958008 358.0 287.05661 241.0 287.109711 646.0 287.150299 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346134 PEPMASS=1035.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 370.103 Da; putative annotation: N/A; putative formula: C17H26N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_75:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346134 SCANS=24595 263.072693 417.0 341.098785 452.0 341.107605 449.0 371.018188 343.0 372.034912 411.0 383.117889 405.0 425.126312 544.0 500.146606 402.0 503.164215 999.0 503.167786 254.0 545.179688 597.0 547.407776 245.0 587.180603 310.0 588.178223 423.0 605.179993 786.0 605.199585 355.0 606.196716 325.0 606.204529 251.0 613.159912 405.0 665.202271 301.0 665.206421 532.0 665.21051 508.0 665.21051 597.0 665.2146 278.0 665.218689 337.0 666.210693 251.0 666.210693 437.0 666.214783 476.0 707.216125 390.0 707.220276 476.0 749.228699 635.0 749.232971 369.0 750.224915 299.0 751.513611 290.0 753.169617 266.0 767.239929 544.0 825.106323 366.0 827.229797 423.0 827.26178 464.0 827.26178 807.0 827.270996 411.0 828.514404 399.0 869.256592 284.0 869.27533 313.0 869.284729 263.0 869.546997 257.0 989.308105 426.0 989.318115 727.0 990.322815 384.0 999.066711 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346135 PEPMASS=335.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 158.0218 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346135 SCANS=24596 55.0182 30.0 57.0341 40.0 59.013302 164.0 69.034103 36.0 71.013496 223.0 72.992699 109.0 73.029099 91.0 75.0084 53.0 81.034401 41.0 83.013603 49.0 85.029297 183.0 87.008598 413.0 89.0242 63.0 97.029503 56.0 99.008598 58.0 99.045197 46.0 101.024498 43.0 109.029602 81.0 111.008797 41.0 111.045403 46.0 113.024696 77.0 113.060699 26.0 115.003799 287.0 115.040001 25.0 117.019302 29.0 121.029503 42.0 125.024498 57.0 127.040298 43.0 135.029694 66.0 137.024704 39.0 139.0401 148.0 141.019608 27.0 145.014297 54.0 151.039993 51.0 155.035095 40.0 157.014404 28.0 157.050705 68.0 165.019196 225.0 169.050705 101.0 171.029495 31.0 173.045197 50.0 175.024796 999.0 183.029602 65.0 199.025299 38.0 213.041504 31.0 217.035294 31.0 229.035507 44.0 255.051407 28.0 335.062286 653.0 335.097504 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346136 PEPMASS=1087.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 908.4988 Da; putative annotation: Saikosaponin C; putative formula: C48H76O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346136 SCANS=24597 71.0159 46.0 76.3937 40.0 76.995003 29.0 85.030502 158.0 87.045898 322.0 88.709702 26.0 89.025497 371.0 95.012497 72.0 97.793404 36.0 101.026497 315.0 113.023903 697.0 114.027603 33.0 119.034798 401.0 131.034607 49.0 137.024002 27.0 139.003494 686.0 140.005295 37.0 140.856705 24.0 143.036499 22.0 149.045593 66.0 161.0439 121.0 179.056396 514.0 180.059204 37.0 181.018997 64.0 191.072693 34.0 289.060486 33.0 501.157715 23.0 504.240601 33.0 590.591003 26.0 617.390625 26.0 644.385071 22.0 653.432129 25.0 685.432617 58.0 685.498718 23.0 728.418701 29.0 731.449219 32.0 732.436523 30.0 757.375916 64.0 776.425171 23.0 863.484985 68.0 864.410889 32.0 907.49823 184.0 908.478088 78.0 941.492798 25.0 999.656128 35.0 1044.561157 25.0 1081.324585 27.0 1085.535645 31.0 1086.501465 24.0 1087.530518 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346137 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 486.1587 Da; putative annotation: MALTOTRIOSE; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:6507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346137 SCANS=24598 59.010101 318.0 61.987598 318.0 101.027603 182.0 141.016602 500.0 142.026398 182.0 143.019699 182.0 161.042297 999.0 177.012894 182.0 179.056793 318.0 263.078888 182.0 281.098389 182.0 323.105286 182.0 341.10611 636.0 383.118988 318.0 425.130615 318.0 443.12381 500.0 485.048615 182.0 485.150696 318.0 503.167114 636.0 545.168091 636.0 587.185974 636.0 605.190918 500.0 646.958008 182.0 647.097412 182.0 647.866272 182.0 659.317017 182.0 663.086182 182.0 664.838928 182.0 665.215881 817.0 666.793579 182.0 666.931519 182.0 672.846008 182.0 675.674316 182.0 678.783081 182.0 680.362122 182.0 684.878479 182.0 687.772522 182.0 688.834412 182.0 688.97821 182.0 689.243896 182.0 689.727295 182.0 703.794373 182.0 704.849976 182.0 704.973083 182.0 707.015686 182.0 707.232483 636.0 709.345825 182.0 710.255615 182.0 731.750183 182.0 827.290771 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346138 PEPMASS=757.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 84.6731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_30.75:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346138 SCANS=24599 71.015198 20.0 85.029701 19.0 87.007896 46.0 101.024101 28.0 113.024902 141.0 119.035202 22.0 126.058601 26.0 142.048904 36.0 153.000198 21.0 154.0513 19.0 161.043594 70.0 168.065796 28.0 170.045502 23.0 179.056 27.0 220.086197 26.0 237.220993 29.0 253.215302 51.0 255.233093 82.0 256.239594 20.0 265.220001 39.0 267.231415 145.0 279.232513 231.0 280.263489 98.0 281.248596 246.0 290.086914 606.0 293.248108 51.0 295.224701 64.0 296.243713 21.0 297.242401 84.0 299.256714 37.0 408.14389 29.0 438.141998 92.0 470.156403 30.0 506.489014 28.0 536.162903 21.0 536.505676 172.0 537.498291 20.0 572.184387 64.0 655.189575 28.0 655.206116 33.0 655.233582 63.0 670.442017 53.0 673.228271 637.0 674.218872 29.0 680.531982 39.0 680.556824 57.0 683.50177 211.0 698.547485 80.0 757.498413 535.0 757.910217 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346139 PEPMASS=683.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 356.1496 Da; putative annotation: N/A; putative formula: C19H16N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_33:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346139 SCANS=24600 171.101593 664.0 189.091904 999.0 211.537201 194.0 211.775299 124.0 255.195602 681.0 276.2789 428.0 327.162201 886.0 427.169586 447.0 638.72937 59.0 651.290283 422.0 683.375122 205.0 683.437378 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346140 PEPMASS=467.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 124.0439 Da; putative annotation: N/A; putative formula: C7H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346140 SCANS=24601 57.0336 159.0 58.017899 130.0 59.012798 519.0 71.012901 195.0 72.992104 415.0 73.028297 556.0 75.007797 183.0 83.012703 142.0 85.028503 553.0 87.007896 315.0 89.023499 179.0 95.048897 176.0 97.028702 235.0 97.049698 110.0 99.007896 112.0 99.0439 121.0 101.0233 150.0 109.027901 168.0 110.023804 148.0 111.044098 252.0 112.039497 139.0 112.984497 250.0 113.023399 346.0 115.039398 148.0 116.927902 182.0 121.064796 142.0 123.044296 204.0 125.023804 132.0 127.039299 131.0 135.044601 117.0 135.0811 149.0 137.059799 121.0 139.038696 164.0 151.075607 162.0 157.274399 123.0 165.055801 144.0 168.066101 113.0 175.075607 199.0 175.113495 138.0 197.153198 115.0 219.025604 999.0 227.107498 160.0 287.092987 145.0 301.108612 120.0 303.160889 262.0 390.517395 106.0 467.151794 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346141 PEPMASS=294.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HORDENINE (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:8186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346141 SCANS=24602 52.8111 29.0 54.450802 24.0 76.465302 29.0 88.354202 25.0 103.965698 23.0 108.0448 111.0 109.610901 23.0 164.107407 999.0 164.122696 54.0 208.0979 100.0 222.087006 43.0 250.146896 36.0 294.077515 37.0 294.136688 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346142 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 53.9888 Da; putative annotation: N/A; putative formula: C6H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:4625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346142 SCANS=24603 53.796299 354.0 53.7967 378.0 55.3269 391.0 55.327301 417.0 59.012501 610.0 59.012901 914.0 59.013302 999.0 59.013802 798.0 59.014198 450.0 64.547096 335.0 64.5476 377.0 71.012901 574.0 71.013496 678.0 71.014 558.0 71.910103 372.0 71.910698 448.0 71.911201 336.0 75.007599 484.0 75.008202 640.0 75.008797 580.0 75.009499 350.0 82.989799 430.0 82.990501 465.0 82.991203 352.0 86.879997 423.0 86.880699 512.0 86.8815 443.0 89.671898 349.0 89.672699 411.0 89.6735 363.0 111.043701 605.0 111.0448 856.0 111.045898 849.0 111.046997 602.0 126.648201 425.0 126.649498 496.0 126.650902 407.0 127.038399 612.0 127.039703 780.0 127.0411 701.0 127.042397 440.0 127.058701 370.0 127.060097 473.0 127.061501 392.0 145.048798 396.0 145.050507 470.0 145.052094 385.0 155.032806 511.0 155.034607 604.0 155.036499 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346143 PEPMASS=583.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 226.1011 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346143 SCANS=24604 57.033401 218.0 59.013 591.0 69.033401 212.0 71.012604 327.0 72.991997 756.0 73.028198 999.0 73.366501 213.0 75.007698 528.0 78.917702 215.0 81.033401 226.0 83.049202 172.0 85.028099 280.0 87.007797 451.0 87.0448 230.0 89.0233 176.0 95.048897 342.0 95.305199 176.0 97.028397 252.0 99.007797 422.0 99.0438 214.0 101.023499 252.0 109.029297 249.0 112.984802 317.0 113.023499 248.0 113.059898 251.0 116.927696 283.0 121.0653 242.0 123.044403 332.0 125.023598 277.0 125.0597 230.0 127.039398 303.0 135.127899 195.0 137.059494 194.0 139.038696 288.0 139.075302 235.0 153.055099 509.0 160.8414 461.0 163.075394 190.0 209.430206 214.0 225.090897 220.0 225.761703 497.0 290.642792 197.0 583.248779 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346144 PEPMASS=511.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 170.1101 Da; putative annotation: N/A; putative formula: C13H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ85_neg_1:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346144 SCANS=24605 57.033401 355.0 59.012798 576.0 71.012703 246.0 71.049103 222.0 72.991997 419.0 73.028397 466.0 78.917801 161.0 78.958 157.0 79.956398 264.0 80.963997 323.0 83.049004 316.0 85.028297 473.0 87.007401 550.0 87.044098 167.0 95.049004 205.0 96.958801 460.0 97.028603 211.0 97.064499 244.0 99.007698 213.0 99.0439 269.0 101.023201 322.0 111.0075 212.0 111.044098 299.0 111.080299 165.0 113.023598 312.0 113.059502 157.0 115.038902 245.0 116.927399 373.0 121.064903 245.0 123.080498 393.0 125.0597 278.0 126.903999 198.0 129.0186 161.0 135.080704 339.0 139.0755 299.0 147.080795 159.0 149.060196 164.0 149.096893 184.0 161.0952 160.0 179.069702 158.0 187.112595 200.0 191.107803 186.0 225.205002 216.0 225.227905 290.0 361.20401 175.0 405.187286 197.0 431.203888 170.0 449.180511 198.0 493.207092 180.0 511.176514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346145 PEPMASS=426.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 207.916 Da; putative annotation: N/A; putative formula: O11S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:5429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346145 SCANS=24606 154.141602 123.0 162.482895 114.0 174.0504 116.0 219.057693 999.0 245.785095 141.0 303.144714 190.0 316.983398 141.0 318.981415 122.0 326.985413 188.0 340.981812 132.0 342.981506 454.0 346.994507 132.0 366.984192 172.0 386.994995 170.0 426.983002 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346146 PEPMASS=487.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1578 Da; putative annotation: N/A; putative formula: C13H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346146 SCANS=24607 50.330101 41.0 55.017601 110.0 67.403099 44.0 68.178101 126.0 68.181602 85.0 71.008797 43.0 71.012398 292.0 73.028198 68.0 75.105797 37.0 83.012497 336.0 85.028198 394.0 95.012604 79.0 96.910896 49.0 97.028099 45.0 99.007301 254.0 101.023201 120.0 113.0233 778.0 115.038902 122.0 125.023399 109.0 143.033997 708.0 157.050293 108.0 159.065796 80.0 175.061096 69.0 233.102493 85.0 259.083405 53.0 291.108398 191.0 293.014313 45.0 293.124512 148.0 301.093903 52.0 305.123901 122.0 349.151001 535.0 363.165192 78.0 372.723785 42.0 380.5849 48.0 439.152588 50.0 441.196503 104.0 447.698212 51.0 487.137604 94.0 487.202789 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346147 PEPMASS=405.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 130.136 Da; putative annotation: N/A; putative formula: C4H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346147 SCANS=24608 59.012699 301.0 69.033501 226.0 71.0131 235.0 72.991997 607.0 74.178001 272.0 78.958 600.0 79.956398 346.0 80.964104 603.0 85.028503 439.0 86.154701 214.0 87.007698 723.0 96.959198 999.0 99.007797 339.0 99.924599 223.0 100.039398 560.0 101.023598 247.0 110.023804 406.0 112.039398 485.0 112.984596 226.0 113.023499 254.0 115.9198 221.0 116.927597 460.0 124.039497 419.0 128.0345 309.0 129.019196 278.0 129.128601 241.0 130.049896 231.0 136.0392 323.0 136.076202 231.0 138.054794 480.0 149.059402 275.0 165.054993 204.0 170.045105 244.0 175.406097 218.0 180.066406 244.0 205.061493 309.0 210.980194 297.0 210.989594 458.0 230.117706 248.0 265.082886 236.0 297.109497 246.0 317.115387 362.0 351.002106 216.0 361.104889 356.0 362.136108 236.0 404.061615 285.0 404.100403 411.0 404.146515 359.0 405.089813 786.0 405.124207 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346148 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 206.0791 Da; putative annotation: N/A; putative formula: C8H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346148 SCANS=24609 80.2155 34.0 136.015396 63.0 151.039093 132.0 173.534302 366.0 173.553604 198.0 229.049393 70.0 255.067505 46.0 297.109985 48.0 299.089386 59.0 300.099609 90.0 312.100311 133.0 314.116089 165.0 315.122589 999.0 316.125885 90.0 319.560303 47.0 327.122498 325.0 329.140411 77.0 345.133514 72.0 353.102905 120.0 371.111511 97.0 475.196808 161.0 505.206604 678.0 506.212708 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346149 PEPMASS=653.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 340.1011 Da; putative annotation: N/A; putative formula: C15H21N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3019:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346149 SCANS=24610 131.034698 172.0 143.034805 67.0 149.044098 999.0 189.084702 226.0 191.056305 462.0 221.070496 345.0 251.0793 482.0 281.084412 150.0 293.086304 78.0 295.133087 231.0 311.096313 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346150 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 274.1214 Da; putative annotation: N/A; putative formula: C17H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346150 SCANS=24611 57.0336 523.0 59.012798 713.0 71.012901 476.0 72.991898 791.0 73.028503 888.0 75.007797 814.0 78.918098 280.0 80.915802 306.0 81.0336 321.0 83.012497 243.0 83.049202 292.0 85.028503 693.0 87.0075 999.0 89.023201 292.0 95.048798 241.0 97.028397 739.0 99.007599 320.0 99.044098 485.0 101.0233 381.0 107.049004 287.0 109.028397 350.0 111.044296 497.0 113.023399 406.0 116.927803 297.0 121.064598 258.0 123.044197 468.0 125.023804 335.0 125.059998 222.0 127.0392 384.0 135.043701 249.0 137.060104 440.0 139.075607 385.0 141.054703 279.0 149.059998 313.0 151.075699 241.0 153.055405 373.0 160.841293 514.0 162.838699 298.0 163.076599 231.0 165.054901 397.0 177.055206 333.0 179.071198 235.0 191.070007 261.0 203.105896 245.0 217.086594 233.0 222.140503 600.0 273.112701 248.0 453.177185 510.0 499.156799 600.0 499.214813 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346151 PEPMASS=241.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.0635 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_O:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346151 SCANS=24612 79.956703 17.0 85.003799 16.0 104.953796 11.0 150.915802 18.0 157.007904 12.0 162.056 999.0 198.113602 260.0 199.116898 27.0 241.119598 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346152 PEPMASS=457.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 264.171 Da; putative annotation: N/A; putative formula: C10H25N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346152 SCANS=24613 59.012501 204.0 63.5476 121.0 71.012299 252.0 72.9916 297.0 84.087997 149.0 85.028 452.0 87.007301 170.0 91.971497 147.0 113.022903 553.0 118.8741 128.0 135.396301 154.0 137.021393 202.0 148.034302 145.0 154.994995 265.0 174.953705 168.0 209.963394 166.0 212.108704 171.0 255.270996 136.0 263.164795 834.0 274.732788 165.0 279.159088 138.0 288.714905 152.0 331.175201 211.0 439.193604 656.0 457.205505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346153 PEPMASS=373.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 180.015 Da; putative annotation: N/A; putative formula: C11H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_7:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346153 SCANS=24614 112.984398 21.0 117.0336 11.0 117.054497 68.0 134.036301 171.0 149.059601 56.0 160.015594 21.0 175.039001 476.0 176.042694 24.0 179.881104 14.0 193.049698 999.0 193.0923 11.0 194.052902 64.0 197.011902 14.0 228.988602 23.0 248.9944 40.0 269.001709 14.0 289.009308 10.0 293.102509 323.0 294.104401 25.0 373.003387 21.0 373.059509 199.0 373.115295 12.0 373.258392 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346154 PEPMASS=381.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 188.1572 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_074:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346154 SCANS=24615 57.033798 495.0 59.012798 999.0 69.033699 192.0 71.013199 177.0 71.0494 198.0 72.991898 529.0 73.028503 513.0 80.9646 154.0 83.049103 268.0 85.028198 285.0 87.007401 354.0 87.044601 326.0 95.049103 166.0 96.959297 193.0 97.028297 235.0 97.064697 203.0 99.008102 193.0 99.043503 323.0 101.022499 156.0 109.065598 179.0 111.044403 299.0 111.079903 233.0 113.022499 230.0 113.061096 153.0 121.064201 167.0 123.080498 379.0 125.058701 199.0 135.080597 188.0 137.059692 203.0 137.095306 158.0 139.074997 156.0 139.112595 158.0 149.096298 276.0 163.110992 155.0 167.071304 146.0 175.111298 195.0 177.092606 132.0 177.126404 199.0 179.102097 146.0 191.106903 215.0 205.160004 228.0 207.136993 173.0 217.160004 169.0 231.176407 269.0 249.187698 241.0 261.148193 150.0 293.214905 178.0 319.184296 192.0 337.200714 153.0 381.17691 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346155 PEPMASS=421.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 80.0279 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346155 SCANS=24616 59.012501 322.0 62.127602 117.0 64.884399 118.0 71.012299 283.0 79.735298 116.0 79.955704 135.0 80.963997 126.0 85.028198 320.0 86.549698 139.0 89.023201 221.0 96.9589 311.0 97.028099 215.0 99.007401 314.0 101.023102 263.0 109.370003 124.0 111.044197 151.0 112.075104 127.0 113.0233 884.0 113.277702 118.0 122.611801 154.0 126.627502 142.0 128.034393 312.0 139.0392 214.0 139.8013 129.0 143.033493 220.0 158.432602 152.0 289.310089 151.0 350.667389 180.0 398.045807 151.0 403.12561 504.0 421.135193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346156 PEPMASS=755.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 90.0274 Da; putative annotation: N/A; putative formula: C2H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346156 SCANS=24617 59.012501 716.0 71.012398 670.0 85.028297 290.0 88.831902 153.0 89.023102 981.0 91.862801 279.0 101.023399 999.0 113.0233 522.0 115.448303 191.0 119.033401 430.0 125.0233 570.0 154.534607 174.0 154.702698 192.0 221.067001 326.0 228.327805 203.0 240.8508 189.0 253.825806 178.0 278.32431 201.0 284.717102 198.0 312.622986 207.0 370.103607 244.0 385.128815 564.0 458.231598 238.0 494.520813 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346157 PEPMASS=387.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 222.0573 Da; putative annotation: N/A; putative formula: C8H16O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002432:YW_20201206_264:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346157 SCANS=24618 66.294296 35.0 68.995598 42.0 71.013603 36.0 74.990501 247.0 78.582298 40.0 79.957298 47.0 84.1791 38.0 89.0243 49.0 89.805 37.0 91.021896 66.0 92.995598 76.0 93.001099 144.0 108.9907 82.0 112.985497 52.0 116.995796 65.0 119.034698 46.0 126.616096 35.0 142.992798 43.0 149.009201 940.0 165.040497 999.0 216.989105 126.0 218.460098 39.0 230.985703 84.0 254.987 43.0 282.980286 144.0 302.985687 52.0 319.229614 76.0 322.991913 45.0 341.107605 145.0 342.978394 50.0 366.979614 79.0 386.968811 600.0 387.239014 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346158 PEPMASS=441.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 204.043 Da; putative annotation: N/A; putative formula: C4H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346158 SCANS=24619 57.033798 678.0 59.012699 999.0 64.6147 316.0 65.987801 301.0 71.012199 457.0 72.992203 833.0 73.028702 364.0 83.049599 522.0 85.028 384.0 87.007301 568.0 97.027603 594.0 99.043503 340.0 101.0233 346.0 105.758301 350.0 113.022903 350.0 116.927299 401.0 123.080498 588.0 135.080994 372.0 137.057495 432.0 139.0746 388.0 189.090393 464.0 219.054596 400.0 258.928314 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346159 PEPMASS=687.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 336.0988 Da; putative annotation: N/A; putative formula: C14H17N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346159 SCANS=24620 325.089508 250.0 329.047913 250.0 329.153412 250.0 331.036987 250.0 331.088989 250.0 331.122406 250.0 333.106598 250.0 335.09671 250.0 335.115387 250.0 335.11731 250.0 335.141602 250.0 336.057587 250.0 336.102386 250.0 336.119293 250.0 337.06839 250.0 338.133392 250.0 339.154907 250.0 340.117706 250.0 341.16861 250.0 343.072998 250.0 343.082489 250.0 345.071808 250.0 345.11731 250.0 345.160889 250.0 345.289795 250.0 346.156891 250.0 347.220886 250.0 349.107788 250.0 349.126801 250.0 349.151611 250.0 351.143097 250.0 352.141998 250.0 359.134888 500.0 643.190125 500.0 643.26001 500.0 643.291077 500.0 687.147278 500.0 687.15802 500.0 687.174011 500.0 687.200684 999.0 687.211426 500.0 687.216797 999.0 687.222229 500.0 687.224915 500.0 687.235474 500.0 687.246216 749.0 687.257019 749.0 687.270325 500.0 687.299683 500.0 687.401428 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346160 PEPMASS=259.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 108.0498 Da; putative annotation: N/A; putative formula: C7H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346160 SCANS=24621 55.019901 34.0 59.014198 391.0 68.998497 64.0 70.030502 77.0 82.030502 69.0 82.997704 49.0 85.040703 92.0 87.0093 57.0 98.024803 45.0 108.040001 79.0 110.0243 56.0 112.039803 97.0 124.041702 17.0 125.036797 68.0 141.066895 73.0 151.052597 376.0 153.0681 218.0 155.056595 171.0 155.991196 38.0 167.0448 20.0 169.061096 999.0 169.104004 20.0 199.047806 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346161 PEPMASS=1179.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1018.536 Da; putative annotation: N/A; putative formula: C61H79O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346161 SCANS=24622 83.013 120.0 85.028503 320.0 89.023499 547.0 95.012703 113.0 101.023499 463.0 102.955803 781.0 109.909897 105.0 113.023697 800.0 116.927498 110.0 124.0159 139.0 130.636597 97.0 131.033493 104.0 143.034393 117.0 161.044907 999.0 191.7453 120.0 213.765198 99.0 219.846405 385.0 219.872101 284.0 227.164795 108.0 254.517197 108.0 929.519897 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346162 PEPMASS=909.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 730.4069 Da; putative annotation: N/A; putative formula: C49H54N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346162 SCANS=24623 71.012703 446.0 85.028198 146.0 89.023399 999.0 101.023201 660.0 113.023201 365.0 119.0336 247.0 161.044601 243.0 303.133087 317.0 303.173187 340.0 720.321777 177.0 821.822205 168.0 873.485718 520.0 909.464417 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346163 PEPMASS=488.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 294.0917 Da; putative annotation: N/A; putative formula: C17H15N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346163 SCANS=24624 50.9062 26.0 54.355499 36.0 59.008301 26.0 59.014099 621.0 67.0532 28.0 69.034798 33.0 70.702301 23.0 71.014198 529.0 71.255402 28.0 73.030098 74.0 75.0093 36.0 78.046898 25.0 81.035004 41.0 85.0298 51.0 89.024803 967.0 97.030098 122.0 99.009399 144.0 101.024902 217.0 103.519402 29.0 112.986198 50.0 113.025299 127.0 115.041 56.0 119.035599 56.0 125.025002 352.0 131.035995 92.0 137.0616 65.0 143.035202 49.0 149.0466 104.0 161.025299 194.0 161.0439 24.0 162.028793 106.0 165.827805 24.0 172.955307 35.0 191.057495 74.0 195.103897 999.0 195.1259 56.0 200.846893 28.0 233.0681 369.0 250.940704 30.0 281.140594 47.0 293.089111 267.0 443.127686 92.0 443.198792 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346164 PEPMASS=837.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.322 Da; putative annotation: N/A; putative formula: C37H48N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:7865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346164 SCANS=24625 62.123001 102.0 71.012001 228.0 72.991402 331.0 73.750603 107.0 78.089699 132.0 80.9636 620.0 85.027901 394.0 92.105103 167.0 92.110603 210.0 102.658203 117.0 105.0186 201.0 113.023003 999.0 124.122498 136.0 142.879501 122.0 164.985397 211.0 175.0242 365.0 191.338898 139.0 193.034805 144.0 206.994598 149.0 225.007401 340.0 236.611298 150.0 261.463409 144.0 310.822815 170.0 329.368713 147.0 614.337585 153.0 656.12323 141.0 837.476379 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346165 PEPMASS=998.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 819.571 Da; putative annotation: N/A; putative formula: C44H77N5O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SPC-WM_n:scan:6473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346165 SCANS=24626 85.0289 164.0 89.023598 806.0 97.028702 116.0 101.023598 642.0 112.984703 999.0 113.023399 453.0 119.033897 229.0 136.755905 120.0 143.033203 244.0 161.044296 234.0 163.949402 118.0 166.866302 141.0 178.114807 149.0 253.903503 133.0 269.133087 136.0 305.032013 247.0 445.0383 161.0 674.643982 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346166 PEPMASS=220.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 32.0267 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B11:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346166 SCANS=24627 79.957298 14.0 132.045807 47.0 144.0457 372.0 147.033005 25.0 160.040604 472.0 162.056396 494.0 178.051102 23.0 188.035797 999.0 220.061996 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346167 PEPMASS=669.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 328.0714 Da; putative annotation: N/A; putative formula: C14H17O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346167 SCANS=24628 57.033298 136.0 59.0126 167.0 63.236198 12.0 71.012703 108.0 73.028198 28.0 88.666199 13.0 89.023102 113.0 99.044197 161.0 101.023598 165.0 107.2295 13.0 113.023399 90.0 119.033699 27.0 123.044197 65.0 125.023003 75.0 131.032898 20.0 139.036301 93.0 140.4086 14.0 141.014999 20.0 143.033707 19.0 149.045303 16.0 153.051804 150.0 161.0439 486.0 163.191605 13.0 179.054596 70.0 181.046799 98.0 183.025208 26.0 225.035904 999.0 233.064697 17.0 255.047302 57.0 263.074707 187.0 285.055603 57.0 302.470795 16.0 323.095306 840.0 323.133392 31.0 345.077393 26.0 347.07959 16.0 361.404205 15.0 414.271515 15.0 669.179871 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346168 PEPMASS=486.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 311.1459 Da; putative annotation: N/A; putative formula: C18H21N3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_117NEG:scan:4900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346168 SCANS=24629 50.158901 51.0 58.817501 53.0 69.106003 61.0 71.014198 150.0 75.009102 120.0 76.161598 55.0 85.029999 520.0 86.033401 92.0 91.513496 58.0 95.014503 278.0 99.009499 166.0 113.021103 77.0 113.025299 999.0 114.028801 274.0 175.025894 231.0 182.059494 85.0 202.097504 78.0 213.826508 66.0 218.097 152.0 219.099594 143.0 219.783707 79.0 233.120407 125.0 234.123398 321.0 235.099197 136.0 236.102905 146.0 250.123001 156.0 251.126907 322.0 251.924103 59.0 256.483612 69.0 265.146698 68.0 266.149902 167.0 309.136292 85.0 310.1409 282.0 442.07019 74.0 486.1745 948.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346169 PEPMASS=819.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 626.3472 Da; putative annotation: N/A; putative formula: C38H58O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep2:scan:2176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346169 SCANS=24630 59.013699 87.0 64.893898 66.0 68.418198 44.0 68.774803 47.0 71.013901 129.0 72.992996 97.0 73.0298 59.0 75.008598 152.0 80.965401 110.0 85.029404 94.0 90.353699 42.0 99.008698 109.0 103.003601 67.0 113.024399 324.0 141.813507 45.0 164.986404 60.0 170.1129 45.0 182.064194 47.0 193.035706 264.0 220.396606 45.0 223.473495 46.0 225.007706 109.0 284.339813 43.0 351.056488 371.0 416.799896 60.0 601.844421 52.0 819.378418 999.0 819.530029 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346170 PEPMASS=423.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 54.0264 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_021:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346170 SCANS=24631 51.058102 244.0 51.923698 267.0 57.033699 590.0 59.012798 999.0 71.021103 287.0 71.280701 244.0 72.991798 736.0 80.963501 337.0 85.028297 525.0 87.0075 781.0 96.958504 398.0 97.029404 330.0 99.007103 390.0 99.041496 314.0 107.0467 318.0 109.0644 372.0 113.023102 364.0 116.925797 432.0 121.064003 350.0 123.043404 438.0 124.039001 618.0 138.054306 371.0 149.059799 341.0 159.081497 421.0 159.113495 385.0 163.075394 281.0 185.095901 656.0 185.131805 408.0 187.075394 330.0 201.127808 365.0 203.105392 425.0 203.144501 439.0 211.110504 316.0 229.124893 664.0 246.107101 312.0 247.138702 380.0 291.121887 300.0 394.690308 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346171 PEPMASS=224.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 45.9009 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Sept_m4:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346171 SCANS=24632 57.029499 19.0 59.008801 109.0 71.008301 106.0 72.9879 24.0 78.954803 999.0 79.953102 55.0 80.961403 58.0 82.026001 49.0 83.010101 25.0 83.046501 51.0 85.026299 110.0 87.005997 205.0 89.021599 197.0 92.993896 20.0 96.0439 20.0 96.959396 38.0 96.968697 266.0 99.007896 104.0 101.0233 20.0 111.044403 23.0 112.987099 66.0 113.023697 24.0 114.055099 77.0 116.070702 48.0 117.018402 26.0 124.006104 21.0 125.023499 20.0 129.018402 48.0 130.982895 28.0 136.931503 362.0 139.0392 22.0 142.991699 54.0 150.018799 20.0 152.916794 169.0 153.016998 16.0 158.081299 81.0 158.977997 24.0 161.044907 139.0 164.926498 408.0 168.028397 34.0 168.042206 107.0 179.055496 668.0 180.059006 72.0 180.910095 97.0 180.921707 192.0 183.028793 24.0 208.108002 19.0 208.916504 21.0 225.060898 44.0 225.088394 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346172 PEPMASS=441.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.1577 Da; putative annotation: N/A; putative formula: C17H18N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:74:scan:3716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346172 SCANS=24633 71.014099 696.0 89.0252 999.0 89.338997 145.0 101.025497 330.0 103.697998 168.0 111.820602 156.0 112.987099 334.0 113.026199 335.0 119.0355 588.0 142.4245 180.0 143.034897 243.0 154.660202 163.0 165.304794 164.0 175.638596 172.0 179.054794 373.0 267.881012 155.0 316.984192 174.0 355.076111 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346173 PEPMASS=423.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 80.0775 Da; putative annotation: N/A; putative formula: C5H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346173 SCANS=24634 57.033298 138.0 59.0126 523.0 69.552399 82.0 71.012398 405.0 72.9916 262.0 73.028 110.0 75.007401 280.0 80.521698 91.0 83.012199 161.0 85.028099 780.0 87.007401 183.0 89.023201 175.0 91.806999 137.0 95.012398 178.0 97.594101 93.0 99.007301 216.0 109.027603 144.0 113.023003 645.0 113.409698 108.0 135.044693 119.0 137.060196 155.0 155.891602 100.0 173.739304 98.0 175.024307 124.0 195.904404 111.0 203.070297 299.0 203.105698 98.0 209.706406 102.0 225.631897 102.0 243.253693 99.0 247.061493 290.0 247.096893 999.0 287.164612 617.0 317.175812 959.0 329.174896 146.0 343.117889 329.0 423.078705 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346174 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346174 SCANS=24635 57.0336 244.0 59.012798 504.0 71.012703 339.0 72.991898 494.0 73.028397 445.0 75.007599 144.0 78.917702 107.0 78.984596 144.0 80.915604 133.0 83.049202 204.0 85.028503 352.0 87.007797 448.0 87.044098 278.0 89.0233 116.0 95.049103 218.0 97.028397 194.0 97.064903 136.0 99.007401 151.0 99.0439 305.0 101.023598 139.0 109.065201 232.0 111.044197 294.0 113.023399 168.0 115.039001 453.0 121.065002 195.0 123.0438 228.0 123.080399 220.0 125.023399 149.0 125.059799 208.0 127.0392 235.0 129.055603 143.0 137.059799 121.0 139.038895 202.0 139.075897 177.0 141.054504 143.0 147.029602 112.0 151.075806 153.0 153.054596 154.0 155.070496 161.0 165.054504 196.0 165.091202 166.0 179.107697 117.0 199.038696 235.0 209.081604 141.0 219.254105 857.0 225.074493 131.0 241.107895 133.0 285.097595 239.0 303.106995 999.0 303.143005 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346175 PEPMASS=349.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 188.0496 Da; putative annotation: N/A; putative formula: C10H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098423_n:scan:114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346175 SCANS=24636 59.012501 152.0 71.012398 467.0 72.991501 93.0 73.028 171.0 75.007202 94.0 78.957497 84.0 83.012299 63.0 85.008797 68.0 85.028099 160.0 87.007202 121.0 89.023003 187.0 92.926399 74.0 94.923599 64.0 95.012199 40.0 96.958702 297.0 96.968102 55.0 97.027901 112.0 99.007202 86.0 101.023102 521.0 111.007103 76.0 113.023201 566.0 115.019402 355.0 115.0382 40.0 125.023102 250.0 126.903603 58.0 127.019501 211.0 131.033798 102.0 133.013107 52.0 143.033493 136.0 145.030396 69.0 149.044601 159.0 154.926407 42.0 157.030197 264.0 161.044403 80.0 167.020096 73.0 169.030502 253.0 180.911606 39.0 187.041199 999.0 199.041702 107.0 205.051804 345.0 214.924393 38.0 229.033096 56.0 229.053101 107.0 238.879501 53.0 247.0634 153.0 254.855606 55.0 259.063599 660.0 289.074402 144.0 313.114014 75.0 349.095612 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346176 PEPMASS=334.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adenosine CollisionEnergy:102040 (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346176 SCANS=24637 55.489399 22.0 77.873802 26.0 82.238602 23.0 133.039703 30.0 134.047195 999.0 134.060196 40.0 202.109695 681.0 266.089203 548.0 305.820404 130.0 334.15271 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346177 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 42.0206 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:2076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346177 SCANS=24638 175.208893 15.0 179.158493 11.0 181.219299 16.0 203.237503 10.0 217.242599 20.0 221.059296 21.0 227.087799 13.0 229.192505 13.0 230.9328 11.0 233.065704 18.0 235.096207 10.0 243.169693 17.0 245.161697 35.0 247.084198 19.0 248.860901 11.0 261.194 22.0 263.141205 51.0 271.247192 15.0 273.318207 16.0 275.128204 48.0 277.173615 14.0 286.944 13.0 289.18869 72.0 291.198303 15.0 293.121796 15.0 305.264313 18.0 307.240509 157.0 309.270203 15.0 315.206696 12.0 319.118408 64.0 321.224792 25.0 322.825012 14.0 333.120392 232.0 335.110107 26.0 341.607788 10.0 349.111298 91.0 351.130707 999.0 359.209991 53.0 363.095306 137.0 367.042786 10.0 372.526489 11.0 377.076111 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346178 PEPMASS=686.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 345.1103 Da; putative annotation: N/A; putative formula: C14H16N7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_3_1:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346178 SCANS=24639 59.0149 21.0 67.366798 44.0 71.014 57.0 73.030197 34.0 82.787697 24.0 89.023201 133.0 89.029198 25.0 119.033699 37.0 131.037003 92.0 143.039597 48.0 161.044296 188.0 173.974106 71.0 179.055405 512.0 221.066605 999.0 281.091309 45.0 302.349609 47.0 305.083405 117.0 341.107697 422.0 383.119598 710.0 384.119202 53.0 485.157288 59.0 503.153687 121.0 515.156677 290.0 541.343323 63.0 545.171082 941.0 545.18927 31.0 546.175903 63.0 563.180725 64.0 566.158203 64.0 566.179993 96.0 575.17981 97.0 583.125 97.0 596.124512 66.0 596.191772 558.0 596.692688 394.0 626.148804 101.0 665.20459 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346179 PEPMASS=603.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 410.1949 Da; putative annotation: N/A; putative formula: C22H34O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097026_n:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346179 SCANS=24640 51.666 54.0 57.0331 136.0 57.974201 73.0 59.012402 999.0 63.129501 65.0 71.0121 98.0 72.991997 81.0 73.027901 124.0 75.007103 254.0 78.957603 74.0 85.028 171.0 87.043602 211.0 99.043503 138.0 101.023598 128.0 107.420403 65.0 113.023201 173.0 113.059303 82.0 132.491501 76.0 138.739105 67.0 139.038803 218.0 139.075195 120.0 151.074707 113.0 152.083496 128.0 153.090897 683.0 157.085999 328.0 161.044495 67.0 164.561203 74.0 173.081299 118.0 183.121796 83.0 205.123093 225.0 223.133804 177.0 367.176086 279.0 427.196411 227.0 508.406708 77.0 557.36908 288.0 603.333984 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346180 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 162.0535 Da; putative annotation: SORBOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_8_HILICneg:scan:14294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346180 SCANS=24641 43.964401 406.0 59.014099 999.0 71.014297 589.0 73.029999 593.0 101.024498 555.0 161.0466 611.0 166.594101 391.0 267.828613 431.0 331.961487 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346181 PEPMASS=317.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RZM_BESC-470-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run473:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346181 SCANS=24642 61.987598 125.0 71.013397 331.0 83.049896 242.0 85.029198 92.0 93.0345 221.0 95.050201 286.0 101.024498 759.0 107.050301 100.0 109.029297 518.0 111.045097 999.0 113.0243 525.0 129.056595 87.0 135.045197 474.0 153.056 274.0 155.035095 548.0 161.044998 243.0 165.055603 323.0 179.034897 352.0 195.065704 179.0 197.045197 319.0 227.056 221.0 317.087494 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346182 PEPMASS=369.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346182 SCANS=24643 64.174797 92.0 64.713303 89.0 71.013603 239.0 79.957497 201.0 88.0401 117.0 89.0243 148.0 89.358299 93.0 101.024399 366.0 113.0243 395.0 125.023903 119.0 143.035797 131.0 159.031097 107.0 161.045593 855.0 176.047104 114.0 233.066803 345.0 240.146103 110.0 242.115601 582.0 253.1297 131.0 309.029694 381.0 323.097595 999.0 369.049988 764.0 369.178406 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346183 PEPMASS=228.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_8RF4423_NEG:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346183 SCANS=24644 52.904301 13.0 67.870399 11.0 69.083702 16.0 96.007797 70.0 109.015701 395.0 114.018303 42.0 118.065002 25.0 130.086105 80.0 138.090897 20.0 140.106796 29.0 142.086105 32.0 156.101501 22.0 166.086502 369.0 168.065506 39.0 182.953796 15.0 184.096497 24.0 210.076599 999.0 228.0867 42.0 228.132904 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346184 PEPMASS=473.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 130.0786 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346184 SCANS=24645 57.033501 217.0 59.012901 708.0 69.033699 266.0 71.013 695.0 72.991997 879.0 73.028503 999.0 75.007797 659.0 83.013 334.0 83.049202 370.0 85.028603 811.0 87.007797 787.0 87.044296 394.0 95.049202 248.0 97.028503 597.0 97.064499 239.0 97.284203 252.0 99.008102 355.0 99.044296 398.0 101.023598 341.0 107.048798 237.0 109.028297 291.0 111.044197 442.0 113.024002 515.0 113.059799 299.0 115.039101 410.0 123.044296 362.0 125.023697 293.0 125.059601 309.0 127.039497 407.0 137.060104 482.0 139.039398 227.0 139.075699 275.0 147.080505 211.0 151.076004 349.0 153.054703 216.0 160.840805 374.0 165.055603 328.0 165.090897 309.0 167.071198 256.0 189.055496 255.0 191.070694 264.0 219.101593 260.0 219.231201 650.0 219.258606 798.0 221.081696 258.0 303.150604 313.0 344.042114 216.0 427.197998 325.0 437.188812 313.0 473.166107 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346185 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 276.1365 Da; putative annotation: N/A; putative formula: C9H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346185 SCANS=24646 57.033501 326.0 59.012798 701.0 71.012901 285.0 72.992302 653.0 73.028503 999.0 75.007797 326.0 83.0494 243.0 85.028503 595.0 87.007896 717.0 87.044502 254.0 97.028603 481.0 99.008003 407.0 99.044098 366.0 101.023598 365.0 109.028397 288.0 109.065201 247.0 111.044403 318.0 113.023399 278.0 121.065201 290.0 123.044701 556.0 125.024002 287.0 135.080704 243.0 137.060303 421.0 139.039795 254.0 141.054901 237.0 149.059402 315.0 163.075897 304.0 165.055496 324.0 175.076401 318.0 179.070999 237.0 189.093399 251.0 201.092499 253.0 203.071198 285.0 205.086594 312.0 225.915695 234.0 225.937698 291.0 227.1082 274.0 229.086807 248.0 257.119812 267.0 259.135101 324.0 275.130096 240.0 287.129791 267.0 289.109589 260.0 289.143707 353.0 301.109985 245.0 301.144989 265.0 317.138885 289.0 375.148102 271.0 407.172699 669.0 453.179993 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346186 PEPMASS=563.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 402.335 Da; putative annotation: N/A; putative formula: C23H46O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:9M.N9:scan:10928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346186 SCANS=24647 59.013401 396.0 59.016602 198.0 71.012001 227.0 71.013802 270.0 73.028702 191.0 101.0233 986.0 113.023399 297.0 161.044601 999.0 267.268311 184.0 267.271606 200.0 503.361298 359.0 503.365906 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346187 PEPMASS=315.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 145.0593 Da; putative annotation: N/A; putative formula: C3H7N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:3044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346187 SCANS=24648 124.016602 42.0 139.0401 21.0 152.011505 346.0 165.019302 33.0 173.060806 39.0 202.078796 64.0 202.095901 17.0 210.068604 39.0 229.087097 13.0 238.063599 115.0 253.087006 103.0 256.074097 30.0 271.097595 818.0 271.113495 12.0 297.076996 45.0 315.087402 999.0 315.107391 21.0 315.121185 11.0 315.254089 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346188 PEPMASS=1062.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 901.8067 Da; putative annotation: N/A; putative formula: C53H103N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230823_NEG_B1:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346188 SCANS=24649 59.014099 440.0 67.770897 294.0 71.014 518.0 72.439301 269.0 72.993401 547.0 73.029999 485.0 78.959297 363.0 83.014297 601.0 85.029602 708.0 87.009399 897.0 97.030296 481.0 100.040901 600.0 101.024597 414.0 113.0252 999.0 115.004402 303.0 115.040802 363.0 120.243599 313.0 125.024597 510.0 126.055801 484.0 127.040298 318.0 129.020401 324.0 142.051895 511.0 143.036194 346.0 145.051697 335.0 170.045303 308.0 243.057602 364.0 287.086487 446.0 677.049622 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346189 PEPMASS=244.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 45.0075 Da; putative annotation: N/A; putative formula: CH3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10272018-2:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346189 SCANS=24650 70.999199 500.0 72.859703 500.0 86.996201 500.0 89.277 500.0 89.985397 500.0 110.980499 500.0 112.733299 500.0 114.995796 999.0 117.445999 500.0 125.521797 500.0 130.985901 500.0 131.971695 500.0 149.138397 500.0 151.641693 500.0 154.967896 999.0 155.974701 999.0 157.039703 500.0 158.996994 500.0 167.827805 500.0 198.959106 500.0 199.953903 999.0 200.973297 999.0 205.040207 500.0 227.863693 500.0 244.951706 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346190 PEPMASS=244.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 79.0895 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346190 SCANS=24651 57.033901 148.0 71.012901 213.0 71.013397 301.0 71.014 262.0 71.014603 158.0 72.9925 169.0 72.993103 172.0 75.006897 259.0 75.0075 584.0 75.008102 937.0 75.008698 999.0 75.009399 665.0 75.010002 333.0 79.957397 167.0 85.027603 150.0 85.028397 299.0 85.029099 451.0 85.0299 431.0 85.030602 272.0 87.008003 196.0 87.008797 213.0 87.009598 143.0 99.007896 140.0 99.008904 172.0 108.044899 210.0 108.045998 209.0 108.047096 134.0 113.023804 170.0 113.024902 180.0 147.030106 178.0 147.031799 270.0 147.033493 254.0 147.035202 160.0 162.021194 148.0 162.023193 284.0 162.025101 418.0 162.0271 381.0 162.029007 234.0 162.052307 252.0 162.054306 432.0 162.056198 551.0 162.058197 420.0 162.060104 242.0 201.109497 158.0 201.112198 239.0 201.114899 222.0 201.117706 138.0 244.0112 137.0 244.130203 160.0 244.133896 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346191 PEPMASS=775.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 109.7854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:8635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346191 SCANS=24652 142.049896 200.0 161.044693 246.0 171.039993 236.0 174.946198 272.0 176.935196 182.0 179.055893 619.0 198.917404 258.0 211.034195 214.0 216.927902 250.0 221.066406 402.0 229.046204 184.0 234.913498 374.0 236.903305 164.0 247.082199 170.0 258.884491 233.0 266.985107 189.0 276.869904 265.0 290.088989 285.0 294.880188 196.0 318.849915 270.0 326.982208 184.0 340.97821 182.0 341.106995 244.0 350.987 160.0 364.984192 169.0 376.979309 218.0 383.118805 892.0 388.980713 177.0 400.978088 189.0 412.97641 187.0 414.984985 226.0 424.977997 184.0 426.983185 202.0 438.9776 197.0 450.977203 236.0 469.166595 245.0 472.995514 171.0 476.986206 167.0 488.986694 174.0 500.987396 183.0 506.986115 200.0 512.782776 169.0 526.985413 167.0 532.756226 166.0 545.173889 197.0 552.767578 209.0 665.216614 772.0 666.219788 235.0 763.191772 999.0 764.19519 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346192 PEPMASS=639.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 446.2192 Da; putative annotation: N/A; putative formula: C21H31N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346192 SCANS=24653 59.012501 500.0 65.841599 186.0 69.530296 197.0 72.991699 243.0 85.028198 999.0 89.023003 305.0 89.589203 203.0 91.794098 423.0 93.2967 231.0 95.944901 209.0 99.007103 259.0 103.002296 266.0 109.580704 222.0 110.786598 229.0 113.023201 876.0 128.743607 205.0 130.6772 183.0 174.370895 256.0 177.504196 196.0 184.719193 208.0 185.187302 228.0 191.757599 229.0 193.035004 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346193 PEPMASS=527.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 334.1787 Da; putative annotation: N/A; putative formula: C12H26N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:6018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346193 SCANS=24654 55.175701 171.0 57.814301 181.0 59.012402 445.0 59.832802 177.0 71.012398 589.0 72.9916 195.0 75.007301 411.0 85.028 999.0 99.007401 321.0 113.023201 964.0 151.039001 384.0 167.033997 289.0 173.514404 248.0 182.058502 279.0 260.141998 354.0 270.401306 237.0 351.177612 270.0 354.609802 274.0 379.355499 219.0 470.544708 231.0 527.21228 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346194 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 157.0377 Da; putative annotation: N/A; putative formula: C6H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346194 SCANS=24655 51.2257 131.0 51.363201 127.0 57.0331 198.0 57.6996 144.0 59.012501 622.0 65.685402 140.0 71.012703 348.0 71.364601 138.0 75.007401 934.0 82.9468 154.0 85.028198 992.0 86.031502 440.0 87.007301 245.0 90.425499 155.0 90.782402 145.0 106.762901 174.0 113.023003 317.0 114.026497 399.0 146.474792 181.0 155.025894 822.0 156.029099 999.0 203.110107 330.0 245.012695 186.0 251.034897 168.0 332.180206 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346195 PEPMASS=559.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 366.1929 Da; putative annotation: N/A; putative formula: C16H35N2OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:7247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346195 SCANS=24656 59.0135 179.0 71.013702 234.0 72.992996 193.0 75.008301 525.0 85.029602 187.0 95.966003 158.0 101.023903 149.0 105.796997 156.0 113.024399 327.0 114.028 167.0 155.266495 137.0 158.557205 136.0 175.024399 153.0 178.2854 352.0 181.722504 175.0 245.439407 152.0 383.192993 308.0 384.197205 999.0 426.201691 141.0 489.349304 149.0 498.226013 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346196 PEPMASS=397.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 58.017 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:8891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346196 SCANS=24657 107.049698 106.0 111.041801 27.0 146.020996 52.0 163.074295 44.0 169.068497 184.0 175.1129 34.0 177.134903 57.0 185.115097 35.0 189.127106 47.0 189.137604 12.0 195.131699 24.0 201.101105 49.0 207.139206 12.0 217.124802 38.0 218.127396 51.0 221.159302 13.0 231.173904 156.0 247.179993 121.0 249.183304 108.0 259.173889 83.0 277.179596 284.0 321.169891 999.0 329.232605 16.0 351.177795 695.0 351.227997 48.0 353.145599 48.0 361.225311 98.0 397.14679 17.0 397.184814 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346197 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 68.0645 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:3628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346197 SCANS=24658 59.013302 115.0 60.983601 99.0 61.988602 231.0 69.004799 99.0 72.043701 99.0 78.955902 736.0 79.788597 99.0 96.968803 999.0 103.028 99.0 113.022202 115.0 116.929497 99.0 125.020401 99.0 131.035599 99.0 138.979004 346.0 146.043198 99.0 153.002594 99.0 160.360596 99.0 163.114807 99.0 165.031998 346.0 183.143997 99.0 185.012604 99.0 192.981903 99.0 207.035599 461.0 225.685593 99.0 227.606705 99.0 241.011795 346.0 242.972794 115.0 259.017212 231.0 281.251587 99.0 299.2547 99.0 309.07309 115.0 326.079407 99.0 326.978394 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346198 PEPMASS=1254.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1075.7162 Da; putative annotation: N/A; putative formula: C73H93N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SFG-WM_n:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346198 SCANS=24659 82.178902 146.0 89.0233 314.0 95.012901 179.0 100.0392 272.0 101.023102 493.0 113.023499 999.0 119.0336 291.0 143.033905 258.0 146.221298 161.0 161.044495 271.0 215.820404 176.0 215.841797 318.0 215.865097 193.0 261.36731 155.0 289.859985 160.0 302.181488 162.0 305.020996 242.0 305.06839 138.0 315.69281 157.0 534.926208 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346199 PEPMASS=665.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 162.0465 Da; putative annotation: N/A; putative formula: C5H10N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_17:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346199 SCANS=24660 161.041504 537.0 161.043594 413.0 179.054306 770.0 179.056396 484.0 221.058197 244.0 221.058197 409.0 221.063004 567.0 221.063004 894.0 221.065308 451.0 221.065308 815.0 282.541107 278.0 323.091309 631.0 383.108612 650.0 383.117889 886.0 383.121002 214.0 383.494293 229.0 384.674408 308.0 425.132812 650.0 545.161194 259.0 545.161194 582.0 545.164917 330.0 545.164917 563.0 545.168579 541.0 545.168579 759.0 545.176025 999.0 545.621216 458.0 546.16687 428.0 587.180603 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346200 PEPMASS=873.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 370.1113 Da; putative annotation: N/A; putative formula: C19H14N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346200 SCANS=24661 97.5718 99.0 101.024597 462.0 112.824097 98.0 113.024498 135.0 121.000801 113.0 161.045593 191.0 179.056503 327.0 212.789703 99.0 221.067093 217.0 227.422104 233.0 319.561615 99.0 323.098389 192.0 341.108795 273.0 354.740295 98.0 378.864014 103.0 383.118805 687.0 390.792511 122.0 443.138489 254.0 503.163605 329.0 545.170898 272.0 569.403625 126.0 587.18158 147.0 665.211792 169.0 691.79657 109.0 707.226013 449.0 827.265991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346201 PEPMASS=777.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 616.2582 Da; putative annotation: N/A; putative formula: C39H40N2OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346201 SCANS=24662 59.012798 756.0 71.012802 999.0 73.028297 279.0 79.018204 191.0 81.928398 187.0 83.012901 652.0 87.0075 222.0 96.551498 200.0 99.007698 383.0 101.023598 547.0 113.023697 319.0 115.038803 417.0 125.023399 486.0 161.044205 559.0 171.064804 279.0 175.060394 495.0 217.039597 830.0 217.066498 756.0 303.168915 364.0 351.130615 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346202 PEPMASS=447.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 150.022 Da; putative annotation: N/A; putative formula: C10H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8360:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346202 SCANS=24663 152.009796 175.0 172.048203 172.0 173.097198 113.0 174.956497 114.0 178.472305 49.0 183.121094 70.0 187.080093 138.0 189.092804 156.0 207.930099 27.0 212.123596 87.0 223.115494 141.0 225.095398 108.0 225.137802 127.0 237.126495 61.0 239.106506 185.0 241.118607 121.0 249.117096 124.0 250.304199 31.0 251.143799 82.0 264.11441 133.0 265.120209 79.0 267.136292 67.0 275.943695 108.0 276.514313 75.0 279.142212 406.0 280.11319 112.0 282.122192 76.0 297.154785 531.0 323.122803 142.0 341.137787 999.0 401.158508 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346203 PEPMASS=457.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 277.9764 Da; putative annotation: N/A; putative formula: C7H7N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:3499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346203 SCANS=24664 47.337799 42.0 57.035099 42.0 59.013401 198.0 59.6488 42.0 71.0215 99.0 73.024002 42.0 81.031097 42.0 83.011597 49.0 84.018501 42.0 85.030098 148.0 87.014 49.0 87.360397 42.0 88.001297 42.0 88.752998 42.0 89.022003 607.0 91.295799 42.0 95.012199 42.0 99.008202 42.0 99.9235 49.0 101.020798 99.0 102.0177 42.0 102.958099 49.0 107.034698 42.0 113.0252 999.0 115.009003 49.0 116.615196 42.0 116.928001 377.0 117.661697 42.0 117.927101 42.0 119.031502 198.0 119.570297 42.0 128.9702 49.0 131.027603 49.0 141.024307 49.0 143.027405 49.0 149.037399 49.0 161.050095 99.0 179.055298 383.0 217.006897 49.0 235.068695 42.0 240.131195 42.0 280.987793 49.0 288.068604 42.0 293.089813 42.0 307.008698 42.0 318.530701 42.0 330.988098 410.0 332.037292 42.0 360.070404 42.0 457.301605 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346204 PEPMASS=238.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 35.9731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person04_RBC_youth_NEG:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346204 SCANS=24665 109.913002 17.0 109.913902 22.0 109.914803 19.0 109.915703 11.0 130.058899 16.0 130.060104 63.0 130.061203 125.0 130.062302 165.0 130.0634 152.0 130.064499 96.0 130.065704 37.0 166.037292 15.0 166.038895 19.0 166.040604 17.0 184.068604 11.0 184.070496 21.0 184.072403 27.0 184.074295 24.0 184.076202 14.0 197.326508 21.0 197.328598 29.0 197.330704 28.0 197.332794 18.0 202.072601 15.0 202.074799 23.0 202.076996 194.0 202.079102 530.0 202.081299 877.0 202.083496 999.0 202.085602 804.0 202.087799 438.0 202.089996 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346205 PEPMASS=818.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 637.4914 Da; putative annotation: N/A; putative formula: C37H67NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:4540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346205 SCANS=24666 71.014099 232.0 72.993202 35.0 73.0298 51.0 85.030098 177.0 89.0252 243.0 93.006599 21.0 94.844398 24.0 101.025497 315.0 103.041199 159.0 119.035599 115.0 127.040604 36.0 148.287796 26.0 153.430801 24.0 163.060196 254.0 169.121902 999.0 242.898193 22.0 270.512299 28.0 283.747101 27.0 283.779205 25.0 333.191986 853.0 346.82959 23.0 541.082703 26.0 676.814819 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346206 PEPMASS=250.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 88.0527 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:27_b3t2_wt:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346206 SCANS=24667 85.028503 177.0 117.997398 10.0 118.0653 479.0 134.060593 18.0 148.039703 18.0 161.945999 17.0 162.055405 999.0 250.108902 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346207 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 230.0554 Da; putative annotation: N/A; putative formula: C17H10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346207 SCANS=24668 59.012501 392.0 60.374298 74.0 68.235397 66.0 69.663498 213.0 69.667397 144.0 71.012398 309.0 73.028 172.0 78.957703 497.0 79.956299 66.0 83.012398 71.0 85.028198 164.0 87.0075 999.0 89.023003 73.0 91.683403 90.0 94.593399 69.0 94.979401 165.0 95.012001 95.0 96.779404 135.0 96.958702 130.0 96.968201 364.0 97.028198 96.0 98.9543 112.0 99.0075 179.0 101.022903 311.0 108.047501 65.0 113.022499 151.0 117.017799 200.0 119.033798 89.0 141.017807 205.0 150.714905 66.0 152.994202 93.0 159.028702 174.0 161.044296 109.0 177.039307 276.0 179.054993 156.0 198.988403 76.0 219.050797 71.0 289.811493 76.0 321.083405 153.0 335.987793 68.0 339.093292 207.0 407.081512 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346208 PEPMASS=395.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 226.0446 Da; putative annotation: N/A; putative formula: C6H14N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346208 SCANS=24669 51.109501 11.0 56.620499 11.0 59.012299 28.0 59.776699 11.0 60.770901 11.0 65.446602 12.0 68.435699 12.0 70.114502 12.0 72.9916 26.0 73.028 21.0 74.980698 12.0 83.844101 12.0 85.028198 69.0 89.023102 21.0 91.798599 29.0 98.870598 13.0 101.022797 24.0 113.022903 24.0 123.043999 82.0 135.044006 15.0 150.031097 91.0 151.038803 863.0 154.882797 13.0 186.096893 12.0 191.018295 15.0 197.045502 22.0 205.010895 142.0 300.016815 14.0 327.068115 25.0 327.108002 999.0 327.147888 25.0 349.089996 399.0 363.62149 14.0 367.087585 53.0 381.065399 14.0 395.081299 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346209 PEPMASS=503.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 203.226 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301349_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_3_Neg:scan:3341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346209 SCANS=24670 57.033401 216.0 59.013 450.0 69.033699 335.0 71.012901 388.0 71.049301 169.0 72.991997 222.0 73.028603 590.0 74.190399 117.0 78.917702 901.0 79.956398 825.0 80.915703 803.0 80.964104 999.0 83.0494 202.0 85.028801 252.0 87.007599 153.0 96.959 963.0 97.028503 212.0 98.036102 117.0 99.043999 185.0 100.754097 117.0 107.155502 122.0 109.028198 119.0 109.064598 179.0 111.043602 161.0 113.023399 374.0 116.927696 301.0 123.080597 242.0 124.0158 171.0 125.060204 175.0 126.904198 866.0 129.018402 367.0 135.044403 128.0 137.059998 184.0 137.096207 176.0 208.547806 117.0 220.229507 339.0 301.178894 133.0 415.292786 149.0 427.252014 159.0 459.277893 401.0 485.241486 118.0 503.190887 179.0 503.30719 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346210 PEPMASS=342.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.0669 Da; putative annotation: N/A; putative formula: C8H11N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF72_NEG:scan:4155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346210 SCANS=24671 58.141701 167.0 60.407398 191.0 71.0131 618.0 72.016602 193.0 72.294296 171.0 73.028702 828.0 74.032097 264.0 83.0131 251.0 89.023598 591.0 97.028801 898.0 98.031998 533.0 101.023697 999.0 102.026901 494.0 109.613098 196.0 111.620903 204.0 113.023499 251.0 114.026901 330.0 114.6819 191.0 131.081604 431.0 145.060501 316.0 152.922394 165.0 161.044495 416.0 162.048004 234.0 189.776199 199.0 207.672699 200.0 241.498093 187.0 267.214905 185.0 327.053101 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346211 PEPMASS=485.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 320.2369 Da; putative annotation: N/A; putative formula: C13H34N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:5846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346211 SCANS=24672 53.9174 72.0 57.034901 122.0 59.014099 377.0 71.014198 135.0 72.993401 132.0 73.0298 116.0 75.009102 575.0 78.919098 512.0 79.958 82.0 80.917099 538.0 83.050598 72.0 87.009003 361.0 87.045197 77.0 89.024696 103.0 96.960602 174.0 99.009201 533.0 101.061302 302.0 105.019699 162.0 109.067001 93.0 116.929001 145.0 126.905502 248.0 129.020004 194.0 129.056702 100.0 147.030899 126.0 153.056503 614.0 165.041107 999.0 165.057602 84.0 180.080505 151.0 241.181793 229.0 251.203796 76.0 267.197388 98.0 293.177612 683.0 295.192902 364.0 319.229187 682.0 321.244598 311.0 337.240112 260.0 339.252289 96.0 353.247009 90.0 359.222992 252.0 365.234497 378.0 377.234802 102.0 395.24469 468.0 397.236786 122.0 407.249512 73.0 425.254486 77.0 441.219696 162.0 441.267792 184.0 467.262909 151.0 485.221588 852.0 485.271698 958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346212 PEPMASS=463.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 284.1962 Da; putative annotation: Arg-Lys; putative formula: C12H24N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:3558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346212 SCANS=24673 78.960899 27.0 111.009003 108.0 130.993805 11.0 131.082504 69.0 145.098495 169.0 156.078903 44.0 173.103699 72.0 191.020599 276.0 200.176895 11.0 203.085297 18.0 212.101501 22.0 215.1884 202.0 227.186096 38.0 241.160904 54.0 259.177185 221.0 267.162903 33.0 276.835999 25.0 281.17511 17.0 284.169708 211.0 286.190399 13.0 301.201385 841.0 313.198212 27.0 318.157806 36.0 331.19931 100.0 343.197205 32.0 343.215302 125.0 356.190308 28.0 373.21991 999.0 385.223206 103.0 403.224609 70.0 445.238586 42.0 463.10199 32.0 463.251587 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346213 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.0477 Da; putative annotation: Monoethyl phthalate; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_30NEG:scan:4206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346213 SCANS=24674 50.2938 76.0 54.179798 65.0 68.091797 61.0 71.014 171.0 72.993301 160.0 73.029701 62.0 85.0298 276.0 85.742104 64.0 95.014297 204.0 101.025002 82.0 105.035797 74.0 113.021103 65.0 113.0252 894.0 115.004097 94.0 149.061996 467.0 163.130493 71.0 164.928406 85.0 175.025604 132.0 181.119202 73.0 187.243607 68.0 193.036896 999.0 193.0522 73.0 204.829102 81.0 221.936401 62.0 240.257004 62.0 278.803589 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346214 PEPMASS=231.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_EinspuelQC_1:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346214 SCANS=24675 59.013901 538.0 61.987801 486.0 71.0158 208.0 73.030098 282.0 87.009903 999.0 99.045898 82.0 113.0364 175.0 115.021103 133.0 125.061798 138.0 139.052704 340.0 143.070908 99.0 151.036301 101.0 171.139999 162.0 187.053696 676.0 231.067307 626.0 231.091797 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346215 PEPMASS=360.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 191.9802 Da; putative annotation: N/A; putative formula: C9H5OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:8705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346215 SCANS=24676 78.960197 284.0 96.970398 642.0 150.981506 295.0 168.992706 30.0 198.918304 903.0 216.924194 67.0 240.919998 302.0 258.930115 184.0 342.962799 381.0 360.973511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346216 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346216 SCANS=24677 57.0336 261.0 59.012798 476.0 71.012703 185.0 72.992104 400.0 73.028603 581.0 75.007698 196.0 85.028503 303.0 87.007698 424.0 97.028503 242.0 99.007698 164.0 99.043999 290.0 101.023804 172.0 109.028503 172.0 109.064697 192.0 111.007797 157.0 111.0439 168.0 113.023697 227.0 113.059601 219.0 123.044403 269.0 125.023598 184.0 135.080704 184.0 137.059906 231.0 139.075195 177.0 147.080902 152.0 149.059998 223.0 151.075104 156.0 153.054504 193.0 165.054901 183.0 175.076004 203.0 179.070404 156.0 189.090897 193.0 191.071106 193.0 201.091599 204.0 215.107697 214.0 217.086502 189.0 219.362396 687.0 229.122803 192.0 231.102203 218.0 255.101807 161.0 259.099487 168.0 259.134399 183.0 273.117188 166.0 287.128998 199.0 301.143585 154.0 303.121002 166.0 303.156891 174.0 375.150208 230.0 407.177094 518.0 435.167694 155.0 453.177612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346217 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 274.121 Da; putative annotation: N/A; putative formula: C9H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346217 SCANS=24678 57.0336 345.0 59.012699 645.0 71.013 318.0 72.992104 534.0 73.028297 999.0 75.007896 437.0 83.049301 273.0 85.028503 396.0 87.007698 534.0 87.044197 278.0 95.049202 269.0 97.028603 389.0 99.044197 348.0 101.023499 302.0 107.0495 203.0 109.028801 216.0 109.064598 359.0 111.007599 224.0 111.044296 402.0 113.0233 335.0 113.0597 263.0 115.039299 270.0 121.064499 209.0 123.044701 240.0 125.023201 245.0 137.060501 345.0 139.0392 224.0 141.054794 270.0 149.060806 235.0 153.055298 216.0 163.0755 212.0 165.055206 238.0 165.091599 294.0 177.054993 233.0 179.070999 269.0 187.076401 202.0 189.092804 273.0 218.895096 396.0 218.921906 782.0 219.065994 215.0 219.102005 216.0 229.1241 213.0 231.101395 245.0 233.081894 215.0 245.119705 216.0 273.114014 306.0 347.152496 254.0 391.135986 209.0 423.16629 297.0 469.170685 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346218 PEPMASS=367.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 188.0985 Da; putative annotation: N/A; putative formula: C8H16N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346218 SCANS=24679 59.014 768.0 71.013802 103.0 73.027901 70.0 87.007896 285.0 89.024498 154.0 94.029297 39.0 99.004898 40.0 119.036102 44.0 121.026703 134.0 125.038597 136.0 129.017899 92.0 137.058304 95.0 139.036896 144.0 151.056595 200.0 153.055801 50.0 153.070297 226.0 161.048706 77.0 169.047302 53.0 173.071304 999.0 175.042801 161.0 187.067093 278.0 187.089996 334.0 203.058701 232.0 203.093903 406.0 209.108994 235.0 217.063095 300.0 217.076904 180.0 287.080414 414.0 307.12561 285.0 367.10849 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346219 PEPMASS=295.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 100.0424 Da; putative annotation: N/A; putative formula: C7H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346219 SCANS=24680 53.185799 18.0 59.012798 443.0 68.539703 15.0 71.012802 241.0 72.992599 16.0 73.028603 24.0 75.007599 61.0 85.028503 19.0 87.007797 38.0 88.0392 24.0 89.023399 470.0 94.0289 102.0 99.0075 47.0 101.0233 253.0 101.503304 16.0 101.723602 20.0 113.0233 141.0 114.833504 18.0 115.002502 28.0 115.039101 33.0 117.018303 119.0 119.024902 25.0 119.033997 312.0 122.060097 34.0 128.034302 59.0 129.0186 97.0 131.033798 83.0 138.055206 26.0 143.033798 41.0 145.049393 24.0 149.044403 26.0 156.855606 17.0 159.029099 18.0 160.254105 17.0 161.044998 32.0 163.060898 17.0 167.046295 18.0 177.039398 57.0 179.055695 27.0 179.082504 48.0 179.908798 16.0 180.065399 50.0 195.050598 598.0 195.066605 18.0 245.565506 17.0 251.077606 21.0 251.102798 79.0 259.074097 16.0 263.418488 16.0 295.102997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346220 PEPMASS=312.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 223.0482 Da; putative annotation: N/A; putative formula: C11H7F2NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346220 SCANS=24681 59.012798 379.0 69.270798 75.0 71.013 177.0 72.991898 93.0 74.990196 190.0 87.007401 85.0 88.039597 186.0 89.023399 999.0 90.026901 265.0 100.528297 72.0 109.055901 70.0 114.055099 74.0 115.002899 183.0 120.996101 150.0 127.0504 105.0 128.034302 674.0 129.037598 148.0 139.0392 144.0 144.078293 77.0 146.026703 72.0 150.041901 84.0 152.968201 283.0 166.0504 91.0 178.087204 172.0 192.0336 124.0 196.061203 103.0 197.045303 434.0 206.081406 109.0 211.950302 124.0 221.047501 116.0 224.058304 106.0 224.091797 100.0 226.034393 106.0 240.032898 93.0 250.070999 119.0 268.081207 87.0 294.080994 382.0 306.198395 95.0 312.074585 241.0 312.11499 158.0 312.155304 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346221 PEPMASS=321.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2-(hydroxymethyl)pyridine (delta mass: 197.067 Da; putative annotation: N/A; putative formula: C13H11NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:6992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346221 SCANS=24682 64.018799 26.0 64.019096 24.0 66.034302 19.0 66.034599 29.0 66.034798 26.0 94.028397 51.0 94.028801 184.0 94.029297 368.0 94.029701 559.0 94.030098 536.0 94.030602 339.0 94.030998 157.0 94.031403 45.0 96.0439 21.0 96.044296 78.0 96.0448 194.0 96.045197 320.0 96.045601 372.0 96.046097 265.0 96.046501 144.0 96.046997 43.0 106.028801 19.0 106.029297 32.0 106.0298 39.0 106.030296 29.0 116.928299 27.0 116.928902 27.0 116.929497 17.0 122.024498 24.0 122.025101 24.0 124.036797 22.0 124.037498 30.0 124.0382 92.0 124.038803 319.0 124.039497 650.0 124.0401 999.0 124.040802 987.0 124.041397 634.0 124.042099 303.0 124.042702 85.0 124.043404 25.0 124.044098 20.0 128.071503 24.0 128.072205 22.0 253.114304 19.0 253.116196 48.0 253.118103 80.0 253.119995 93.0 253.121902 66.0 253.123795 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346222 PEPMASS=515.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 172.0899 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346222 SCANS=24683 55.018101 247.0 57.0336 281.0 59.012901 662.0 69.033501 262.0 71.012703 629.0 72.991997 658.0 73.028397 999.0 73.944099 223.0 75.007698 550.0 81.033203 270.0 83.0494 298.0 85.028503 753.0 87.007797 714.0 87.044197 484.0 89.0233 278.0 93.034103 277.0 97.028503 477.0 99.007202 261.0 99.044098 450.0 101.023399 577.0 107.048897 281.0 109.0289 245.0 111.007896 344.0 111.0439 461.0 112.985497 220.0 113.023804 363.0 123.044701 484.0 125.023598 537.0 137.059906 287.0 139.039597 358.0 139.075897 406.0 141.054901 342.0 149.059601 332.0 151.076401 351.0 153.054993 283.0 153.0914 279.0 155.0345 292.0 162.838699 297.0 167.071304 263.0 175.076202 253.0 181.084503 285.0 183.067001 267.0 189.092804 252.0 219.064499 324.0 225.961899 456.0 225.985397 328.0 234.038803 260.0 249.844696 267.0 515.202576 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346223 PEPMASS=329.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 138.0685 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346223 SCANS=24684 57.0336 285.0 59.013 388.0 71.012901 350.0 72.992203 317.0 73.028397 406.0 75.007797 322.0 79.956398 158.0 80.964203 571.0 83.049301 256.0 85.028603 519.0 87.0075 460.0 87.044098 301.0 95.049301 198.0 97.028397 351.0 99.043999 380.0 101.023399 246.0 109.028603 230.0 111.044296 424.0 113.023399 340.0 113.059998 230.0 115.039299 215.0 117.018501 155.0 123.044502 339.0 125.059998 328.0 127.039398 222.0 137.060303 267.0 139.039795 246.0 139.076096 225.0 149.060303 242.0 151.076294 312.0 153.091599 192.0 155.034393 215.0 163.076508 183.0 165.054901 188.0 165.091202 181.0 167.070801 182.0 179.070908 206.0 181.0867 177.0 203.107498 183.0 205.086899 158.0 207.103104 175.0 209.081497 192.0 213.067902 193.0 221.1194 257.0 265.109406 280.0 283.119293 444.0 283.153503 159.0 329.072601 350.0 329.122711 999.0 329.161285 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346224 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 238.0843 Da; putative annotation: N/A; putative formula: C12H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346224 SCANS=24685 57.0336 341.0 59.012901 588.0 71.012802 461.0 72.992104 789.0 73.028503 799.0 75.007599 492.0 83.012802 366.0 83.049301 238.0 85.028397 530.0 87.007797 999.0 87.043999 257.0 95.049004 236.0 97.028503 520.0 99.0438 288.0 101.023499 340.0 109.028503 264.0 111.044502 460.0 113.023201 433.0 115.038696 235.0 121.064598 304.0 123.044098 359.0 125.023903 359.0 125.059799 441.0 135.080505 313.0 137.060394 491.0 139.039398 335.0 143.033295 238.0 149.096497 237.0 153.054794 241.0 161.059692 296.0 161.0961 296.0 163.074997 393.0 165.054901 439.0 173.0961 267.0 175.075699 310.0 177.0914 276.0 179.071198 365.0 189.091599 362.0 191.072098 263.0 193.086807 255.0 203.106705 248.0 217.0858 283.0 220.376099 948.0 221.082199 334.0 237.075607 250.0 249.111801 269.0 277.108093 276.0 291.123291 322.0 429.125397 737.0 429.1875 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346225 PEPMASS=209.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenanthridin-6-ol (delta mass: 15.0206 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_03:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346225 SCANS=24686 164.045395 578.0 165.039993 950.0 165.046097 543.0 166.049805 550.0 193.046906 540.0 194.059204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346226 PEPMASS=575.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 234.0756 Da; putative annotation: N/A; putative formula: C10H10N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346226 SCANS=24687 59.013901 150.0 73.028198 120.0 89.023804 61.0 101.024101 131.0 113.0224 161.0 119.034203 89.0 143.034607 130.0 161.026398 151.0 161.042099 82.0 179.054504 420.0 221.070206 443.0 263.075287 35.0 311.077515 229.0 323.100586 555.0 341.132111 160.0 383.102203 85.0 383.118103 572.0 434.131409 45.0 434.147491 395.0 485.135712 84.0 503.162903 146.0 515.161682 922.0 545.175476 999.0 557.208008 205.0 557.271423 537.0 575.145996 104.0 575.166077 390.0 575.18457 351.0 575.219971 468.0 575.249695 195.0 575.281006 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346227 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_C1:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346227 SCANS=24688 53.320599 228.0 59.013199 999.0 71.013199 364.0 85.0289 398.0 87.044899 547.0 97.065697 249.0 99.008102 288.0 99.045097 316.0 125.060799 367.0 153.092606 465.0 213.112305 246.0 215.129395 383.0 241.108994 487.0 259.119904 498.0 259.155609 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346228 PEPMASS=489.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346228 SCANS=24689 57.033501 321.0 59.012901 612.0 60.475601 162.0 69.0336 216.0 71.013 500.0 72.992203 624.0 73.028603 604.0 75.007896 572.0 83.012398 236.0 85.028603 462.0 87.007797 395.0 89.907898 180.0 97.028702 344.0 99.007698 481.0 99.044098 254.0 101.023499 472.0 103.054802 181.0 109.028503 333.0 111.043999 367.0 113.023697 237.0 115.039101 221.0 121.028801 204.0 123.044098 262.0 125.0233 400.0 125.059998 205.0 127.0392 316.0 135.914398 194.0 137.060501 373.0 139.039398 205.0 141.055298 234.0 149.059906 401.0 151.039398 243.0 151.075699 188.0 153.055099 448.0 155.034698 197.0 162.837906 326.0 165.055206 220.0 167.070496 250.0 177.055298 214.0 177.093307 181.0 181.051102 313.0 207.063599 214.0 220.1922 922.0 303.1427 203.0 445.206085 201.0 453.175598 236.0 489.131592 239.0 489.194702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346229 PEPMASS=523.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 182.0579 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F11:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346229 SCANS=24690 59.013199 496.0 61.157001 134.0 63.888599 120.0 70.960197 134.0 71.013199 479.0 87.891701 135.0 89.024101 999.0 113.024399 179.0 125.0242 364.0 131.611801 145.0 136.6418 185.0 149.046005 152.0 168.042892 292.0 171.365799 166.0 184.038101 355.0 199.0616 430.0 221.832001 174.0 223.977707 176.0 233.067398 300.0 254.316101 152.0 280.848206 165.0 293.088409 351.0 379.503906 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346230 PEPMASS=172.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 9.9305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346230 SCANS=24691 57.9767 999.0 58.996799 378.0 59.013302 168.0 86.008598 101.0 87.998001 103.0 101.008003 659.0 112.051201 231.0 130.050705 623.0 134.045197 253.0 142.048904 586.0 144.048706 131.0 144.057999 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346231 PEPMASS=316.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 120.0536 Da; putative annotation: N/A; putative formula: C3H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D97_NEG:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346231 SCANS=24692 53.613098 176.0 53.880299 203.0 55.192902 175.0 57.021099 155.0 59.287399 161.0 64.193398 170.0 72.745201 186.0 77.404503 205.0 82.044197 161.0 84.328796 158.0 107.7314 153.0 130.550293 202.0 134.071396 265.0 152.081299 270.0 173.462296 192.0 196.071396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346232 PEPMASS=308.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 159.0321 Da; putative annotation: N/A; putative formula: C9H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346232 SCANS=24693 59.012501 582.0 60.905701 115.0 71.012299 372.0 75.007401 603.0 85.028 648.0 87.007202 340.0 89.023102 179.0 90.584 124.0 91.384102 118.0 92.049202 317.0 99.007202 294.0 113.023201 289.0 117.018204 225.0 130.060898 175.0 131.036102 263.0 132.044296 999.0 144.044205 282.0 148.764496 125.0 240.596802 147.0 262.004211 175.0 303.808502 112.0 308.078796 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346233 PEPMASS=659.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 450.2609 Da; putative annotation: N/A; putative formula: C22H30N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:11841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346233 SCANS=24694 51.212799 120.0 52.399601 114.0 56.591499 113.0 57.438999 126.0 57.6548 115.0 59.013199 785.0 60.667301 131.0 61.471901 126.0 62.943298 137.0 67.0037 143.0 67.940201 122.0 71.013298 961.0 73.028999 178.0 83.049896 152.0 89.024101 999.0 101.0242 640.0 102.196297 145.0 112.985802 280.0 113.024399 532.0 113.392197 157.0 119.034798 366.0 125.0242 146.0 129.878006 146.0 131.034897 437.0 140.645905 145.0 149.0457 243.0 161.078598 138.0 174.956299 158.0 191.055893 395.0 205.088303 153.0 207.103607 140.0 220.575302 149.0 221.820404 173.0 233.528793 151.0 289.729401 172.0 296.880707 131.0 305.761414 177.0 327.123505 153.0 334.138397 153.0 392.551392 163.0 486.044586 221.0 521.061096 154.0 534.226501 158.0 627.411072 204.0 654.296875 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346234 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 200.1207 Da; putative annotation: N/A; putative formula: C7H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_032:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346234 SCANS=24695 50.3139 184.0 57.033798 999.0 59.012901 876.0 71.0494 381.0 72.991997 322.0 73.028801 560.0 83.048698 325.0 85.028297 305.0 87.007896 498.0 95.050201 233.0 97.028297 344.0 97.064796 319.0 99.043999 295.0 109.064903 227.0 113.021896 212.0 125.0597 275.0 135.079895 222.0 137.059998 274.0 143.610992 217.0 158.074005 196.0 177.090805 238.0 179.727203 176.0 189.128006 305.0 203.143906 228.0 217.121704 251.0 234.748505 220.0 245.194794 397.0 271.167999 457.0 289.177307 565.0 333.196991 188.0 377.173706 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346235 PEPMASS=831.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 572.4808 Da; putative annotation: N/A; putative formula: C37H64O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_85_04:scan:6348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346235 SCANS=24696 59.0126 45.0 59.333401 27.0 60.924599 26.0 65.011803 26.0 70.186699 32.0 78.957901 759.0 80.107201 28.0 81.979698 26.0 83.3974 26.0 90.050903 31.0 92.926804 53.0 96.968399 164.0 102.208702 36.0 111.490601 29.0 130.045807 28.0 132.604706 30.0 134.469604 27.0 134.792801 32.0 141.313095 44.0 152.995102 390.0 156.565903 27.0 164.085693 31.0 179.762497 29.0 181.947693 30.0 223.000793 48.0 236.584198 47.0 241.011902 837.0 242.015106 66.0 255.232895 999.0 255.245697 49.0 259.022186 123.0 277.216797 797.0 295.422302 30.0 297.036499 49.0 302.715607 31.0 400.404907 31.0 435.374786 33.0 484.470306 32.0 492.493195 38.0 501.274292 36.0 527.032715 31.0 696.637817 35.0 714.76062 30.0 716.56189 35.0 822.951904 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346236 PEPMASS=213.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 38.017 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346236 SCANS=24697 55.020599 402.0 57.034801 164.0 59.013599 749.0 67.022102 266.0 69.032997 270.0 71.053497 183.0 80.9655 293.0 83.015297 198.0 85.029297 800.0 87.044296 152.0 111.005096 114.0 123.0448 601.0 125.0261 364.0 127.039902 244.0 151.0392 999.0 156.994598 815.0 213.080093 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346237 PEPMASS=354.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 189.0069 Da; putative annotation: N/A; putative formula: C2H3N7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346237 SCANS=24698 54.426399 16.0 56.996601 26.0 59.012501 48.0 71.012398 172.0 72.991699 62.0 73.028 71.0 74.005501 60.0 75.007103 20.0 76.578499 16.0 77.140404 16.0 78.957397 172.0 78.961098 16.0 86.0233 40.0 87.007202 36.0 87.923599 17.0 89.0224 22.0 96.958801 85.0 96.968002 614.0 99.007202 47.0 101.022499 133.0 102.054497 37.0 103.038696 31.0 103.9189 23.0 115.001999 137.0 124.005898 53.0 128.0336 150.0 129.017502 374.0 134.878601 19.0 145.012405 576.0 146.026199 36.0 146.030197 31.0 146.0439 264.0 147.028 999.0 151.983505 55.0 173.0914 75.0 189.002701 40.0 203.101501 170.0 209.985504 26.0 223.509903 25.0 226.003098 20.0 236.022598 25.0 263.957611 71.0 280.96109 35.0 295.024597 57.0 310.970886 51.0 324.952515 26.0 335.972504 21.0 354.009888 28.0 354.128693 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346238 PEPMASS=161.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 12.7945 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346238 SCANS=24699 71.014 484.0 73.029701 373.0 85.030098 595.0 89.0252 337.0 101.025398 726.0 113.025703 999.0 129.019806 146.0 131.034805 213.0 161.044403 127.0 161.841599 552.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346239 PEPMASS=256.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 87.0677 Da; putative annotation: N/A; putative formula: C4H9NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346239 SCANS=24700 59.014301 110.0 61.990398 262.0 71.011703 80.0 85.029701 110.0 85.065002 132.0 96.011902 140.0 100.019798 95.0 108.044998 247.0 111.049896 200.0 121.0522 157.0 125.048103 213.0 131.071503 218.0 136.036804 444.0 136.076096 222.0 137.049805 612.0 148.076401 260.0 149.069702 58.0 151.049393 467.0 154.038895 295.0 164.106995 183.0 168.102203 185.0 176.108002 126.0 180.067001 64.0 194.118301 762.0 210.0896 999.0 239.876801 294.0 240.106506 147.0 240.317505 295.0 240.431702 74.0 240.666702 221.0 240.720001 147.0 240.939301 111.0 241.710403 369.0 242.497406 296.0 242.735596 148.0 242.759705 296.0 242.930801 667.0 243.158798 74.0 243.451996 222.0 244.651001 223.0 256.058899 456.0 256.085693 228.0 256.130615 76.0 256.234314 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346240 PEPMASS=807.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 438.3497 Da; putative annotation: N/A; putative formula: C30H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F7_684:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346240 SCANS=24701 51.342899 218.0 59.013199 392.0 71.013298 553.0 72.992599 844.0 75.008202 542.0 79.829399 233.0 81.495102 239.0 83.578003 275.0 85.028999 426.0 99.008301 450.0 113.024696 695.0 181.262299 275.0 219.586395 302.0 233.686996 284.0 351.056213 391.0 396.919006 300.0 500.346588 294.0 645.361877 516.0 649.653687 299.0 659.346985 326.0 807.406372 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346241 PEPMASS=267.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 65.0728 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346241 SCANS=24702 62.4883 11.0 65.320602 13.0 74.3256 12.0 80.9403 11.0 81.645897 11.0 99.081497 19.0 115.872704 13.0 125.689903 11.0 132.967194 14.0 160.766296 10.0 195.119003 32.0 202.078705 791.0 203.082397 105.0 223.133194 39.0 223.155197 14.0 223.171005 999.0 266.987701 29.0 267.087189 13.0 267.102905 18.0 267.123901 44.0 267.142212 19.0 267.160309 273.0 267.1763 13.0 267.196899 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346242 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 83.4126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S038:scan:8492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346242 SCANS=24703 147.039093 478.0 149.065308 971.0 178.084503 472.0 179.092697 591.0 258.040192 845.0 261.017487 999.0 261.990692 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346243 PEPMASS=405.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 214.0444 Da; putative annotation: N/A; putative formula: C7H11N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_161-EF1_RtExud-NO3-Nfree-w5-12h_1__125:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346243 SCANS=24704 57.033798 27.0 59.012901 39.0 85.0289 17.0 91.532303 16.0 99.044899 16.0 101.024002 35.0 125.0242 14.0 135.029694 35.0 139.037094 109.0 141.016205 45.0 143.034302 12.0 153.052902 131.0 161.044998 16.0 181.047897 85.0 183.026703 40.0 191.055695 913.0 225.037598 999.0 240.988098 21.0 255.048492 117.0 260.994293 22.0 281.000885 39.0 285.059692 73.0 323.0979 42.0 345.079987 89.0 384.019897 11.0 405.100098 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346244 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 312.1728 Da; putative annotation: N/A; putative formula: C20H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:4737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346244 SCANS=24705 53.2733 190.0 56.510101 203.0 59.012299 281.0 68.367897 201.0 69.033401 180.0 69.252197 599.0 69.256401 999.0 71.012604 208.0 72.9916 545.0 75.007301 500.0 96.779602 591.0 134.087097 187.0 139.075806 226.0 180.059601 213.0 184.387497 186.0 229.128998 256.0 271.001892 252.0 329.174805 527.0 507.189514 403.0 507.29541 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346245 PEPMASS=445.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 88.0211 Da; putative annotation: N/A; putative formula: CH4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346245 SCANS=24706 53.962502 94.0 59.012501 617.0 62.948399 87.0 62.951801 89.0 71.012299 511.0 72.9916 214.0 75.007301 704.0 79.955803 150.0 80.963699 99.0 85.028 819.0 87.007103 237.0 91.803703 182.0 96.958801 288.0 99.007202 140.0 103.002197 149.0 104.848999 92.0 113.022903 722.0 116.141296 117.0 211.133102 261.0 243.574799 121.0 280.223785 113.0 305.888702 106.0 309.874512 105.0 333.946198 106.0 387.165894 934.0 400.86969 98.0 445.127014 240.0 445.1922 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346246 PEPMASS=270.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 75.0471 Da; putative annotation: N/A; putative formula: C6H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:2326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346246 SCANS=24707 59.012501 220.0 60.7006 52.0 71.012497 389.0 72.8255 44.0 81.675102 46.0 84.980904 48.0 92.049202 626.0 132.080093 127.0 134.059799 138.0 160.075302 87.0 176.070602 83.0 222.507202 48.0 270.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346247 PEPMASS=601.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 162.0566 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346247 SCANS=24708 110.973 16.0 132.021301 18.0 133.0233 143.0 133.6138 36.0 134.038406 448.0 135.048203 72.0 146.036697 56.0 149.059601 536.0 157.013901 19.0 160.006805 20.0 160.018799 59.0 161.047104 157.0 162.059296 39.0 165.057098 20.0 167.038696 20.0 175.040497 807.0 176.041794 92.0 178.027405 454.0 188.033401 64.0 191.065399 43.0 193.048294 849.0 193.071396 43.0 195.060593 130.0 204.064407 177.0 206.040695 89.0 248.057999 110.0 263.135315 451.0 273.088409 51.0 274.101288 307.0 289.121002 999.0 337.100708 227.0 439.190094 664.0 470.094604 168.0 535.210571 36.0 541.163879 108.0 583.386475 75.0 601.218506 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346248 PEPMASS=401.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 238.1568 Da; putative annotation: N/A; putative formula: C14H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_SEP_05917_neg:scan:5383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346248 SCANS=24709 57.0341 61.0 59.013401 221.0 61.029099 44.0 72.992798 115.0 73.029297 49.0 75.008499 84.0 78.918701 45.0 80.916603 46.0 80.964996 104.0 85.029404 164.0 87.008598 45.0 93.0709 116.0 96.959999 82.0 101.024399 505.0 109.065804 51.0 111.081398 251.0 119.034897 283.0 123.081596 56.0 127.076302 43.0 129.055603 47.0 137.060806 690.0 137.096603 41.0 155.071503 284.0 161.045502 82.0 163.061203 999.0 199.097305 60.0 243.123398 109.0 265.144012 84.0 271.170502 69.0 283.118713 63.0 289.180786 102.0 295.205902 59.0 301.129211 839.0 313.180511 106.0 313.21701 79.0 333.078094 281.0 333.133514 83.0 333.171112 294.0 333.207001 321.0 339.196289 157.0 339.232697 69.0 355.152313 53.0 357.171387 147.0 357.207214 293.0 357.244202 143.0 383.221802 101.0 401.126801 91.0 401.162109 495.0 401.19751 724.0 401.23291 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346249 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 144.043 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:3491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346249 SCANS=24710 57.033199 334.0 58.316502 144.0 59.012501 260.0 59.7071 146.0 66.721703 153.0 67.083702 150.0 71.012604 250.0 72.0429 166.0 75.672302 160.0 89.023201 787.0 94.556801 164.0 96.693001 189.0 99.044296 352.0 99.718399 174.0 101.023003 747.0 111.616798 213.0 119.033798 240.0 161.044907 999.0 195.143799 181.0 224.312195 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346250 PEPMASS=553.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 210.1264 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096832_n:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346250 SCANS=24711 59.012402 302.0 71.012398 155.0 73.028099 109.0 83.012299 15.0 85.028099 69.0 87.007301 25.0 89.023003 185.0 101.023102 223.0 103.038696 87.0 113.023102 24.0 115.038696 43.0 119.033897 39.0 125.023102 30.0 131.033905 53.0 137.0233 62.0 138.031403 40.0 139.039093 24.0 143.033798 94.0 145.049606 19.0 145.085999 47.0 151.038895 20.0 152.046799 38.0 153.054703 43.0 163.039902 23.0 163.060196 146.0 165.127502 114.0 166.062607 17.0 177.054901 26.0 181.013794 30.0 181.049805 92.0 182.0215 65.0 183.0289 20.0 183.138306 733.0 195.065704 141.0 196.036896 19.0 196.073502 84.0 197.044907 143.0 205.071106 129.0 209.082306 21.0 211.097 105.0 227.128693 999.0 341.088409 74.0 358.143097 19.0 373.169708 27.0 388.152191 28.0 391.140686 20.0 403.177795 40.0 406.163788 79.0 421.187592 315.0 553.235229 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346251 PEPMASS=250.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 71.0371 Da; putative annotation: BETA-ALANINE; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346251 SCANS=24712 59.012798 337.0 71.012802 520.0 73.581902 220.0 77.211403 205.0 77.715698 193.0 79.005997 199.0 88.0392 856.0 89.023399 999.0 90.721001 230.0 114.054901 377.0 160.060593 246.0 176.395599 211.0 250.071701 680.0 250.148102 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346252 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 112.0523 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_040:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346252 SCANS=24713 57.0336 486.0 59.012798 994.0 59.3288 383.0 71.012802 322.0 72.992302 632.0 73.029099 661.0 83.048897 598.0 85.028297 535.0 87.007103 999.0 97.027603 385.0 99.044296 379.0 111.044296 426.0 127.0382 734.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346253 PEPMASS=236.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 66.0777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_Blank02:scan:28367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346253 SCANS=24714 148.047607 425.0 170.037598 939.0 177.073105 261.0 177.083694 388.0 177.089996 373.0 177.092102 529.0 177.092102 731.0 177.092102 775.0 177.092102 813.0 177.096405 596.0 177.519501 321.0 178.481995 171.0 190.125198 239.0 192.115494 492.0 192.115494 492.0 192.115494 850.0 192.117706 783.0 192.117706 999.0 192.342407 283.0 192.445999 358.0 192.765793 201.0 192.820908 179.0 194.153702 805.0 217.087708 403.0 217.087708 693.0 217.089996 388.0 218.090897 634.0 218.360794 164.0 218.626205 253.0 236.094604 492.0 236.104401 507.0 236.106796 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346254 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 198.0685 Da; putative annotation: N/A; putative formula: C6H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_17:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346254 SCANS=24715 57.0336 281.0 59.012699 428.0 72.992203 416.0 73.028603 999.0 75.007797 297.0 79.956497 490.0 80.964104 773.0 81.033699 192.0 83.012901 224.0 85.028397 201.0 87.007797 375.0 87.043999 275.0 95.049301 261.0 97.028603 370.0 99.007698 453.0 99.044098 254.0 101.023499 324.0 109.028702 251.0 109.065102 213.0 111.007797 262.0 111.044098 204.0 113.023598 265.0 115.9198 197.0 116.927498 427.0 121.064697 254.0 123.044502 286.0 125.023598 369.0 135.0439 199.0 137.059998 339.0 139.0392 327.0 147.080902 209.0 149.059998 330.0 151.039505 249.0 161.059494 223.0 163.076004 289.0 171.0811 189.0 173.096497 192.0 175.075897 198.0 179.070999 211.0 187.0755 218.0 189.091904 193.0 201.092606 197.0 215.072495 204.0 217.086304 191.0 229.125 184.0 257.11911 213.0 269.119202 250.0 299.128693 295.0 495.147888 253.0 539.149414 951.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346255 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 265.0543 Da; putative annotation: N/A; putative formula: C7H11N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346255 SCANS=24716 59.013802 231.0 61.453201 56.0 71.014 462.0 74.9645 66.0 83.014 52.0 83.923798 50.0 85.029602 357.0 89.024597 317.0 95.013901 183.0 101.024597 117.0 113.024498 999.0 113.108498 54.0 119.034897 86.0 131.447296 60.0 161.045395 233.0 179.050293 130.0 203.709396 52.0 251.365295 62.0 276.826508 68.0 304.816498 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346256 PEPMASS=521.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 344.1635 Da; putative annotation: N/A; putative formula: C21H20N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346256 SCANS=24717 57.033501 357.0 59.012699 634.0 63.937401 175.0 71.012604 228.0 72.991898 407.0 73.028397 999.0 75.007698 425.0 81.033401 206.0 83.049004 201.0 85.028397 505.0 87.0075 579.0 87.044403 227.0 95.049301 268.0 97.028198 470.0 99.007401 323.0 99.043999 298.0 101.023399 246.0 107.049202 210.0 111.044296 394.0 112.984596 242.0 113.0233 329.0 121.065201 369.0 123.044197 468.0 123.080704 202.0 125.023697 243.0 125.060204 474.0 137.059799 285.0 147.080597 275.0 149.059692 273.0 151.039093 267.0 151.076508 289.0 153.091202 246.0 161.059799 301.0 163.075699 365.0 187.976593 214.0 189.090103 199.0 193.087601 264.0 225.933197 187.0 225.955795 406.0 227.108307 247.0 262.06311 234.0 269.115906 266.0 281.116913 218.0 297.153107 277.0 343.158112 255.0 371.150299 217.0 427.774689 217.0 445.195007 197.0 475.233093 416.0 521.204773 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346257 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 240.0791 Da; putative annotation: N/A; putative formula: C7H18N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:2608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346257 SCANS=24718 57.033699 354.0 59.013 293.0 71.049103 186.0 72.992203 532.0 73.028503 999.0 75.007599 269.0 78.957901 255.0 79.956703 425.0 80.964203 706.0 81.033302 271.0 83.013 316.0 83.048897 172.0 85.028503 326.0 87.008003 428.0 96.992401 196.0 97.028503 367.0 99.007401 277.0 99.044403 244.0 99.924698 191.0 101.023697 420.0 104.493599 198.0 107.049202 294.0 109.028801 353.0 111.007896 393.0 113.023499 280.0 115.919899 347.0 116.927696 671.0 121.064903 253.0 123.044403 305.0 125.0243 282.0 137.060104 223.0 139.076202 180.0 146.862 182.0 147.080902 196.0 160.841507 212.0 161.060196 194.0 161.096893 169.0 175.076797 319.0 183.063995 202.0 203.073196 171.0 221.1492 761.0 221.174896 307.0 233.1185 177.0 257.082489 207.0 327.125214 211.0 347.543396 188.0 419.833099 170.0 485.870697 185.0 537.196594 208.0 581.228516 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346258 PEPMASS=551.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 386.1307 Da; putative annotation: N/A; putative formula: C28H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346258 SCANS=24719 59.012501 36.0 71.012199 28.0 72.9916 20.0 89.022903 40.0 101.022903 19.0 119.048798 15.0 123.0438 19.0 128.034302 12.0 138.031097 27.0 147.044006 205.0 153.054504 44.0 165.054703 999.0 191.033798 17.0 202.026794 14.0 217.050201 216.0 269.017609 15.0 343.082489 47.0 355.083405 19.0 356.092804 14.0 359.113708 14.0 371.11499 27.0 375.109009 16.0 506.142914 21.0 521.166626 125.0 533.163513 32.0 551.178223 103.0 551.254578 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346259 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 216.1151 Da; putative annotation: N/A; putative formula: C14H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346259 SCANS=24720 53.201599 232.0 57.0336 332.0 59.012901 667.0 60.055801 250.0 70.894897 224.0 71.012398 305.0 72.992104 660.0 73.028397 999.0 79.464996 245.0 83.049103 300.0 83.378502 234.0 85.028503 490.0 87.008003 428.0 99.008102 361.0 99.044296 542.0 101.022903 304.0 113.023499 284.0 123.0439 323.0 135.079803 278.0 137.059998 314.0 139.039993 315.0 165.218399 268.0 167.072403 385.0 215.068695 298.0 222.036896 674.0 222.062195 413.0 233.119293 277.0 291.127411 268.0 333.139496 364.0 427.159088 882.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346260 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 55.9843 Da; putative annotation: N/A; putative formula: CN2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF13_NEG:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346260 SCANS=24721 56.385399 145.0 71.013298 999.0 85.0289 166.0 87.007797 144.0 89.023804 954.0 101.023697 331.0 111.625099 153.0 113.023598 348.0 114.2314 149.0 126.582298 171.0 130.086197 197.0 143.033707 211.0 152.501907 149.0 173.472504 441.0 174.991104 421.0 178.553101 170.0 179.054504 217.0 187.107407 304.0 205.266693 196.0 206.743805 165.0 217.001495 287.0 217.028503 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346261 PEPMASS=373.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 212.008 Da; putative annotation: N/A; putative formula: C8H8N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346261 SCANS=24722 68.9086 119.0 71.012398 356.0 72.991798 128.0 73.143898 56.0 77.747101 49.0 81.660103 67.0 86.718597 53.0 89.023003 214.0 101.022797 127.0 108.5261 58.0 111.007103 109.0 113.023003 738.0 115.919197 111.0 116.927101 211.0 129.018295 465.0 142.942795 999.0 143.034195 100.0 145.630997 54.0 147.376907 49.0 148.825607 50.0 153.0578 53.0 161.044296 777.0 174.932693 769.0 186.882202 283.0 197.020706 68.0 205.526901 52.0 219.049805 690.0 372.865601 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346262 PEPMASS=435.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 242.0425 Da; putative annotation: N/A; putative formula: C10H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346262 SCANS=24723 55.018101 77.0 57.033699 92.0 59.013 226.0 69.033897 93.0 71.0131 361.0 72.9925 252.0 73.0289 133.0 75.008102 130.0 83.013397 97.0 85.028999 135.0 87.008202 456.0 93.034203 72.0 95.013702 127.0 97.029404 85.0 99.0084 201.0 101.0242 229.0 103.003502 80.0 109.029503 134.0 111.008698 207.0 112.988098 119.0 113.024498 194.0 115.003601 422.0 123.008698 113.0 125.024002 185.0 127.0037 152.0 127.039902 92.0 129.019394 104.0 135.029999 137.0 137.024902 94.0 139.003998 72.0 139.039703 94.0 141.018906 201.0 142.998398 180.0 145.014099 77.0 153.019501 133.0 167.035599 79.0 169.014297 131.0 171.0298 496.0 173.008896 88.0 175.024796 999.0 181.014603 88.0 183.0298 232.0 187.025208 120.0 201.040604 353.0 213.040298 112.0 243.0513 125.0 261.061493 337.0 273.025909 110.0 315.0354 116.0 435.077087 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346263 PEPMASS=608.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 105.0416 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346263 SCANS=24724 101.023399 58.0 104.031898 310.0 104.043098 59.0 161.044693 404.0 179.056198 310.0 281.091797 388.0 341.106903 374.0 383.118988 396.0 443.148193 244.0 503.165009 584.0 608.204773 999.0 608.239685 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346264 PEPMASS=238.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 61.9495 Da; putative annotation: N/A; putative formula: P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_67_Top10_NEG:scan:3882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346264 SCANS=24725 59.0131 129.0 59.013302 194.0 59.013599 185.0 59.013802 111.0 71.013199 180.0 71.013496 272.0 71.013802 258.0 71.014 159.0 73.029099 143.0 73.029404 163.0 73.029701 110.0 75.008301 145.0 75.008598 195.0 75.008904 159.0 85.0289 167.0 85.029198 268.0 85.029602 292.0 85.029999 197.0 87.008102 169.0 87.008499 290.0 87.008797 372.0 87.009201 282.0 87.009598 160.0 96.959396 214.0 96.959801 348.0 96.960297 387.0 96.960701 262.0 96.961197 133.0 101.023697 133.0 101.0242 203.0 101.024696 188.0 101.0252 117.0 108.021202 120.0 108.021698 151.0 108.022301 114.0 113.024696 118.0 115.002899 150.0 115.003502 221.0 115.004097 201.0 115.0047 124.0 159.027298 214.0 159.028305 529.0 159.029205 870.0 159.030197 999.0 159.031097 702.0 159.032104 376.0 238.984695 157.0 238.986404 249.0 238.988205 258.0 238.989899 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346265 PEPMASS=279.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 88.089 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_9NEG:scan:5595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346265 SCANS=24726 54.1105 24.0 58.770199 23.0 60.9795 26.0 63.671398 25.0 65.521301 23.0 67.501297 25.0 72.504997 26.0 73.575798 22.0 85.573997 25.0 94.418602 24.0 96.960503 50.0 112.033401 25.0 115.940002 23.0 126.495102 24.0 131.014496 47.0 149.025208 176.0 151.113602 39.0 156.445099 27.0 162.499207 22.0 175.004501 93.0 191.036301 439.0 191.144897 35.0 235.026703 177.0 235.135803 999.0 261.152008 26.0 279.126007 565.0 279.162506 37.0 279.234985 40.0 279.616791 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346266 PEPMASS=209.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norharmane (delta mass: 42.0222 Da; putative annotation: N/A; putative formula: CH2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P74:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346266 SCANS=24727 148.731995 86.0 151.183701 82.0 165.042999 800.0 165.045105 311.0 165.341202 394.0 166.0448 826.0 166.054993 657.0 167.061996 696.0 181.046097 657.0 181.065399 497.0 182.071701 999.0 182.073807 705.0 193.038406 519.0 193.053802 640.0 209.003998 82.0 209.072906 592.0 209.072906 722.0 209.077499 199.0 209.082108 714.0 209.132599 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346267 PEPMASS=609.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 268.0798 Da; putative annotation: N/A; putative formula: C12H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346267 SCANS=24728 57.033199 22.0 59.012402 95.0 71.012398 148.0 72.991699 20.0 75.007301 72.0 85.028099 152.0 87.007401 68.0 89.023003 56.0 95.012398 24.0 99.007401 41.0 101.023003 12.0 103.002403 18.0 112.984398 42.0 113.023102 256.0 114.026299 11.0 117.018097 14.0 129.018005 16.0 175.023804 14.0 184.001007 31.0 207.050507 11.0 249.061295 24.0 267.072205 999.0 267.964111 15.0 268.075806 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346268 PEPMASS=375.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 198.1412 Da; putative annotation: N/A; putative formula: C15H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_030:scan:3749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346268 SCANS=24729 57.033501 728.0 59.012501 999.0 69.0336 193.0 72.991699 236.0 73.028099 361.0 80.915001 391.0 83.049004 251.0 85.027496 224.0 87.007797 430.0 95.048698 234.0 96.957901 237.0 97.065598 214.0 99.043701 273.0 109.064003 331.0 111.043297 427.0 121.064697 231.0 189.125595 235.0 215.143799 247.0 243.173599 485.0 245.156296 246.0 261.142303 271.0 269.192688 407.0 287.158386 303.0 287.205292 398.0 313.184601 260.0 331.188599 707.0 375.174988 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346269 PEPMASS=1411.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1103.7501 Da; putative annotation: N/A; putative formula: C63H101N5O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SFG-WM_n:scan:4718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346269 SCANS=24730 83.012604 102.0 87.002998 85.0 87.007896 842.0 89.0233 132.0 95.013298 70.0 97.028503 77.0 100.039299 115.0 101.0233 222.0 113.023201 115.0 119.033897 82.0 126.055397 118.0 142.049896 149.0 143.034393 69.0 161.043701 84.0 262.093811 83.0 290.087494 999.0 291.090393 205.0 305.039093 234.0 370.295593 85.0 675.408081 79.0 708.768372 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346270 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 10.0201 Da; putative annotation: N/A; putative formula: C2H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m11:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346270 SCANS=24731 57.029499 64.0 57.970699 116.0 59.008701 485.0 61.9832 42.0 68.989799 38.0 69.028801 47.0 71.0084 257.0 73.024399 837.0 73.028099 47.0 74.019699 902.0 75.004303 125.0 83.010101 58.0 83.046303 48.0 85.0261 246.0 86.021698 39.0 86.991096 110.0 87.005997 64.0 88.037598 123.0 89.0214 401.0 90.025497 706.0 91.026497 149.0 95.048599 71.0 97.028702 37.0 97.065102 493.0 101.023499 161.0 102.9879 327.0 113.023804 218.0 113.059998 171.0 113.096199 55.0 114.055199 115.0 114.0914 411.0 115.075699 215.0 116.0494 40.0 116.070702 524.0 128.034302 64.0 130.086395 50.0 130.982803 535.0 131.035995 216.0 131.9832 55.0 132.0448 131.0 132.979996 63.0 157.870895 38.0 158.046005 50.0 158.081406 999.0 158.891907 313.0 159.031799 41.0 159.054001 48.0 159.065506 700.0 159.076706 91.0 159.100998 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346271 PEPMASS=203.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ala (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:2934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346271 SCANS=24732 70.029701 60.0 71.013298 88.0 87.057198 999.0 88.0411 440.0 113.071503 81.0 115.005501 128.0 115.093498 92.0 141.064301 57.0 159.077805 374.0 185.055206 26.0 203.066498 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346272 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 270.1624 Da; putative annotation: N/A; putative formula: C11H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_012:scan:3573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346272 SCANS=24733 57.0336 673.0 59.012699 999.0 61.131401 228.0 72.992599 359.0 73.028 590.0 83.048897 376.0 85.028397 348.0 87.008499 485.0 87.385399 188.0 96.958702 412.0 99.043503 281.0 109.065804 218.0 111.044098 322.0 116.927597 316.0 121.064301 276.0 126.903702 442.0 165.090897 217.0 175.110596 256.0 178.292801 414.0 269.156708 216.0 296.421112 194.0 447.223785 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346273 PEPMASS=307.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6H-Indolo[2,3-b]quinoline (delta mass: 90.0373 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:4644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346273 SCANS=24734 55.463299 75.0 55.659302 66.0 62.702099 78.0 66.563599 82.0 68.8983 79.0 74.714104 76.0 75.490898 91.0 76.006203 88.0 85.175003 75.0 104.122803 76.0 137.066406 88.0 141.065399 266.0 156.378693 94.0 163.039993 79.0 167.045105 116.0 185.055099 117.0 201.826706 104.0 204.740997 97.0 213.087204 246.0 217.082001 999.0 298.82251 89.0 304.909698 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346274 PEPMASS=190.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:19_b2t2_wt:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346274 SCANS=24735 54.312199 39.0 59.2645 41.0 66.182999 37.0 67.028999 84.0 69.839401 49.0 87.994797 43.0 88.5299 48.0 93.044899 111.0 99.250099 56.0 100.463402 45.0 102.948303 112.0 118.039803 49.0 121.040199 63.0 127.485199 68.0 134.071594 72.0 146.071701 941.0 147.042999 112.0 150.134995 42.0 156.361496 41.0 156.395401 45.0 160.051193 90.0 161.059601 99.0 162.066803 999.0 175.038696 79.0 190.061905 487.0 190.097794 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346275 PEPMASS=253.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 51.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346275 SCANS=24736 52.181801 12.0 77.6063 10.0 84.8899 10.0 89.530197 11.0 139.225006 10.0 156.055496 12.0 166.802399 10.0 181.102997 45.0 202.078598 858.0 203.082504 76.0 209.143402 20.0 209.154099 999.0 219.169601 11.0 252.989197 19.0 253.047195 15.0 253.088303 22.0 253.110001 17.0 253.126999 21.0 253.143997 172.0 253.180099 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346276 PEPMASS=626.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 367.0303 Da; putative annotation: N/A; putative formula: C6H19N5O5P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3B:scan:4314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346276 SCANS=24737 52.496799 56.0 58.557899 52.0 62.723202 47.0 68.8144 49.0 74.663498 49.0 78.958801 893.0 92.927597 53.0 96.969101 122.0 108.030899 47.0 109.147697 47.0 131.234604 49.0 150.041504 172.0 156.974899 59.0 165.748703 50.0 173.455399 95.0 173.464096 114.0 180.906799 146.0 186.632507 61.0 206.882599 55.0 211.001205 282.0 240.927307 78.0 241.011703 456.0 294.937408 77.0 312.948486 259.0 342.960114 469.0 344.040009 78.0 362.049988 254.0 366.021393 100.0 384.03299 239.0 384.905914 51.0 445.987701 166.0 449.923187 51.0 456.846405 51.0 463.998413 225.0 501.904297 58.0 506.009308 98.0 626.051514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346277 PEPMASS=160.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 11.7956 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_21:scan:3563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346277 SCANS=24738 57.0336 45.0 59.012798 265.0 61.987301 66.0 67.956398 28.0 71.012703 275.0 73.028397 419.0 81.033401 87.0 83.012604 92.0 85.028297 463.0 89.023102 165.0 97.028198 63.0 99.043701 55.0 101.023499 44.0 111.015404 27.0 120.989304 78.0 125.155098 33.0 131.033798 350.0 140.995895 43.0 160.039597 72.0 160.841202 999.0 161.044998 294.0 161.081497 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346278 PEPMASS=718.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 282.0742 Da; putative annotation: N/A; putative formula: C16H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346278 SCANS=24739 119.0495 27.0 137.026093 62.0 145.024704 79.0 206.039597 59.0 252.977295 26.0 281.067413 562.0 290.190704 21.0 316.161896 656.0 317.169312 44.0 436.224915 999.0 436.245514 371.0 437.240814 35.0 452.226288 70.0 472.153107 45.0 598.242371 361.0 718.305786 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346279 PEPMASS=892.628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 713.5721 Da; putative annotation: N/A; putative formula: C41H80NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346279 SCANS=24740 59.013901 447.0 71.013901 291.0 78.9589 212.0 89.024597 562.0 101.0242 284.0 119.0355 280.0 152.995804 535.0 171.0625 161.0 179.055603 243.0 189.0952 150.0 253.217102 999.0 254.222397 172.0 281.248901 218.0 311.750397 132.0 337.349487 216.0 438.39621 839.0 661.335876 129.0 676.588684 171.0 816.112915 132.0 856.651978 845.0 892.601624 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346280 PEPMASS=497.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 182.0552 Da; putative annotation: N/A; putative formula: C5H6N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:3169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346280 SCANS=24741 229.204193 11.0 230.960007 16.0 244.237595 34.0 253.066696 10.0 272.992889 14.0 297.272186 33.0 315.161407 999.0 335.164001 14.0 345.156006 51.0 365.183105 37.0 367.459686 17.0 374.304413 17.0 377.468811 14.0 383.325195 50.0 384.188385 16.0 387.027893 16.0 398.973206 21.0 409.292603 26.0 409.824097 18.0 411.109589 14.0 415.156311 14.0 417.221405 51.0 421.167114 20.0 423.114502 23.0 425.7052 11.0 429.112213 496.0 435.217102 35.0 438.69339 19.0 439.237213 12.0 440.184601 17.0 444.565613 13.0 447.147095 12.0 450.773499 40.0 451.346405 16.0 452.526398 16.0 453.204102 291.0 454.382202 19.0 459.194611 45.0 459.767792 61.0 460.991302 168.0 465.190308 76.0 469.930695 19.0 475.224487 95.0 479.178314 168.0 481.915497 41.0 488.196198 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346281 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 135.0266 Da; putative annotation: N/A; putative formula: C4H10NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346281 SCANS=24742 68.837799 21.0 71.013901 52.0 84.9291 20.0 89.024399 48.0 94.175102 22.0 101.024498 32.0 108.769699 26.0 109.029602 44.0 119.035004 40.0 129.055695 75.0 138.3237 21.0 161.045593 104.0 173.4991 68.0 202.078796 999.0 202.089493 13.0 202.095901 257.0 202.100601 153.0 202.132996 23.0 215.720596 22.0 218.781693 21.0 267.576813 20.0 291.109009 110.0 306.243713 21.0 322.320099 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346282 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 118.0785 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346282 SCANS=24743 57.034199 859.0 59.0135 999.0 71.050102 268.0 72.992798 440.0 73.029198 382.0 79.957298 174.0 83.049797 364.0 85.029404 333.0 87.008499 391.0 87.0448 175.0 95.050003 245.0 96.960197 156.0 97.029404 191.0 97.065903 254.0 99.044899 348.0 109.065498 414.0 111.045097 346.0 113.024101 197.0 121.0653 212.0 123.0812 391.0 125.060997 305.0 135.081604 301.0 137.096603 318.0 146.453003 302.0 146.462997 288.0 146.484802 219.0 147.080994 195.0 149.097702 195.0 151.076294 187.0 151.1129 237.0 153.091995 221.0 161.097595 246.0 161.133408 199.0 163.076797 196.0 163.113205 342.0 165.056305 172.0 165.092697 236.0 177.092194 232.0 177.128098 218.0 179.107407 364.0 179.144104 276.0 187.113205 191.0 189.092407 172.0 193.123703 215.0 205.123398 739.0 207.103104 209.0 223.134094 529.0 267.124786 452.0 311.115814 303.0 311.151215 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346283 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_013:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346283 SCANS=24744 55.033199 316.0 57.0336 506.0 59.012901 999.0 71.2108 357.0 72.992302 913.0 83.049797 434.0 85.028801 648.0 95.049599 469.0 111.043198 523.0 118.7351 404.0 130.437195 356.0 135.079895 504.0 149.061905 563.0 163.110397 413.0 165.053406 443.0 165.091797 355.0 189.089905 635.0 272.262085 360.0 313.0177 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346284 PEPMASS=327.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 102.0313 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346284 SCANS=24745 51.521702 21.0 57.0331 34.0 59.009399 33.0 59.012501 999.0 69.033203 30.0 70.820297 49.0 71.012497 644.0 72.991699 47.0 73.028099 63.0 75.007401 255.0 83.012398 36.0 85.028 149.0 87.007401 55.0 89.023003 343.0 95.012299 46.0 97.027802 28.0 99.007202 31.0 101.022903 283.0 113.022797 152.0 119.033501 187.0 120.105301 20.0 129.0177 33.0 143.033096 42.0 147.064499 30.0 154.337601 21.0 161.044098 42.0 165.0755 287.0 176.882599 25.0 179.055099 83.0 239.501007 23.0 327.035706 74.0 327.091888 644.0 327.129486 547.0 327.216309 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346285 PEPMASS=713.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 548.1662 Da; putative annotation: N/A; putative formula: C27H28N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_96_Top10_posneg:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346285 SCANS=24746 71.013298 171.0 71.013496 253.0 71.013802 236.0 71.014099 145.0 75.008598 124.0 85.028603 112.0 85.0289 240.0 85.029297 378.0 85.029701 397.0 85.030098 262.0 85.030403 130.0 87.008904 111.0 94.029602 137.0 94.030098 148.0 95.013901 139.0 99.008301 127.0 99.008797 183.0 99.009201 162.0 113.023102 299.0 113.023697 624.0 113.0242 975.0 113.024803 999.0 113.025398 651.0 113.025902 317.0 122.023102 153.0 122.023804 358.0 122.024399 581.0 122.025002 649.0 122.025703 448.0 122.026299 236.0 165.040207 127.0 165.041199 400.0 165.042206 703.0 165.043198 944.0 165.044205 762.0 165.045197 451.0 165.046204 161.0 175.023697 195.0 175.024796 264.0 175.025894 215.0 175.026993 128.0 180.064606 186.0 180.065704 320.0 180.066895 415.0 180.067993 321.0 180.069199 187.0 356.09491 199.0 356.098114 308.0 356.101288 301.0 356.104492 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346286 PEPMASS=1408.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 1227.624 Da; putative annotation: N/A; putative formula: C69H97N9O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_RC9_01_8272:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346286 SCANS=24747 71.015404 52.0 72.994904 28.0 83.013702 28.0 85.029297 75.0 87.008499 35.0 87.049103 24.0 89.024902 123.0 95.013901 117.0 96.994499 55.0 99.008202 112.0 99.0466 115.0 101.023804 198.0 111.009598 26.0 112.017197 70.0 113.023903 525.0 115.040703 147.0 119.034203 212.0 125.023804 34.0 129.020294 41.0 131.035294 226.0 139.001907 60.0 143.035202 230.0 144.038895 54.0 147.080505 410.0 157.015198 84.0 161.0448 74.0 163.061996 208.0 165.093994 69.0 179.054596 25.0 205.070694 555.0 206.070206 43.0 233.069 29.0 247.083206 59.0 301.057892 26.0 325.120209 35.0 383.122192 39.0 469.332397 25.0 471.343414 30.0 489.356812 51.0 531.366394 39.0 567.357971 47.0 585.40332 28.0 603.391418 23.0 611.398682 32.0 613.428223 40.0 747.444519 22.0 1227.626709 39.0 1228.655273 34.0 1407.696533 999.0 1408.703125 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346287 PEPMASS=482.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cysteine-glutathione disulfide (delta mass: 57.0219 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:7469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346287 SCANS=24748 58.029099 217.0 58.029301 356.0 58.029499 415.0 58.029701 290.0 58.0299 150.0 74.023598 101.0 74.023903 360.0 74.0242 686.0 74.024498 999.0 74.024803 899.0 74.025101 554.0 74.025398 239.0 82.029297 120.0 82.029602 186.0 82.029999 176.0 82.030296 106.0 86.0243 126.0 86.024696 204.0 86.025101 212.0 86.025398 139.0 87.055603 168.0 87.056 293.0 87.056396 371.0 87.056801 279.0 87.057198 160.0 97.039597 99.0 97.0401 176.0 97.040604 237.0 97.041 189.0 97.041496 109.0 99.055901 183.0 99.056396 252.0 99.0569 207.0 99.057297 122.0 128.033798 296.0 128.034393 585.0 128.035095 881.0 128.035797 837.0 128.036499 525.0 128.037201 237.0 143.044495 228.0 143.045303 413.0 143.046097 568.0 143.046906 465.0 143.047699 274.0 143.048492 99.0 160.005997 106.0 160.006897 180.0 160.007904 206.0 160.008896 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346288 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 420.1797 Da; putative annotation: N/A; putative formula: C23H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346288 SCANS=24749 57.033501 253.0 59.012798 692.0 69.033501 334.0 71.012802 543.0 72.992104 897.0 73.028603 999.0 75.007698 494.0 81.033401 290.0 83.0131 329.0 83.049301 231.0 85.028603 727.0 87.007599 681.0 87.044098 241.0 93.033501 290.0 95.049004 296.0 97.028397 635.0 99.007599 375.0 99.044098 499.0 101.0233 552.0 107.0494 390.0 109.028297 424.0 111.007797 247.0 111.043999 447.0 112.983902 246.0 113.022797 246.0 115.038498 351.0 115.919601 483.0 116.927101 881.0 123.043701 518.0 125.023201 646.0 125.0597 354.0 127.038696 345.0 131.034195 259.0 135.044495 267.0 137.023804 254.0 137.059692 426.0 139.039398 337.0 149.059799 428.0 151.0392 322.0 153.055206 378.0 160.841599 895.0 162.837708 470.0 163.075806 248.0 165.054596 255.0 175.075195 363.0 179.070908 437.0 189.091599 273.0 222.2099 294.0 222.235794 622.0 569.228394 799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346289 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 41.0259 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_A1-A12_NEG:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346289 SCANS=24750 53.414299 34.0 77.479202 50.0 77.547302 33.0 79.4347 37.0 80.4067 35.0 98.220001 38.0 100.303101 37.0 116.050598 35.0 130.065399 282.0 131.037003 387.0 144.0448 999.0 145.048401 63.0 146.594894 51.0 150.362503 40.0 157.052505 359.0 158.060501 839.0 173.517303 166.0 173.526306 585.0 177.287003 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346290 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 105.0102 Da; putative annotation: N/A; putative formula: CH4N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346290 SCANS=24751 59.013699 887.0 59.015598 68.0 59.016399 31.0 71.013802 339.0 71.016098 20.0 71.017303 11.0 72.993103 16.0 73.029503 15.0 83.014 14.0 85.029404 100.0 87.008698 18.0 89.024399 441.0 89.027802 20.0 95.013802 41.0 96.960098 60.0 101.024399 217.0 109.029503 13.0 113.024498 195.0 118.942101 143.0 119.035004 236.0 119.0401 11.0 119.0504 28.0 121.0298 17.0 131.035004 32.0 136.952698 22.0 143.035004 28.0 145.029495 25.0 146.033096 15.0 147.045197 999.0 147.052094 26.0 147.055206 16.0 149.045593 24.0 161.045502 34.0 165.055695 98.0 173.503693 32.0 179.056198 58.0 202.078796 322.0 202.095901 95.0 202.1008 37.0 267.030914 57.0 281.125 11.0 289.072296 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346291 PEPMASS=287.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 135.0777 Da; putative annotation: N/A; putative formula: C7H9N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:4440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346291 SCANS=24752 57.033199 428.0 59.010399 428.0 61.982399 500.0 71.006798 428.0 85.028603 500.0 87.004601 428.0 92.982101 428.0 96.9758 428.0 106.035599 999.0 107.040901 999.0 108.046501 428.0 109.062698 428.0 113.021202 428.0 115.042702 428.0 116.9925 500.0 123.039703 428.0 125.029099 428.0 127.040802 428.0 134.068802 999.0 135.668304 428.0 137.951599 428.0 140.016098 500.0 145.018997 500.0 147.011002 428.0 153.080902 428.0 157.009506 428.0 162.054199 500.0 169.121399 428.0 171.073395 500.0 178.015503 428.0 181.121002 500.0 189.121201 428.0 194.995193 428.0 197.112595 500.0 199.066895 428.0 205.086197 428.0 211.129807 428.0 214.996704 428.0 223.133804 500.0 225.143204 428.0 227.193405 999.0 241.101501 500.0 242.128296 428.0 243.130905 999.0 251.012695 428.0 257.044891 428.0 266.999603 428.0 269.111908 500.0 269.227203 428.0 287.157196 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346292 PEPMASS=359.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 148.0313 Da; putative annotation: N/A; putative formula: C12H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C5:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346292 SCANS=24753 57.033798 147.0 59.0131 796.0 71.013199 529.0 73.0289 207.0 75.008003 121.0 83.013397 184.0 83.050003 135.0 85.0289 345.0 87.008301 137.0 87.044701 216.0 95.049698 118.0 97.029404 142.0 99.044998 219.0 101.023598 155.0 101.060699 142.0 111.009003 105.0 111.081596 244.0 112.016502 154.0 113.024002 485.0 115.040199 223.0 115.076302 219.0 125.0243 217.0 125.060799 220.0 125.097504 247.0 127.076302 211.0 129.092896 121.0 139.076706 202.0 153.093094 117.0 155.108002 111.0 157.086594 106.0 171.103195 265.0 173.081604 581.0 187.097595 722.0 201.077393 107.0 201.113693 385.0 203.092804 110.0 209.119705 138.0 211.076599 214.0 217.108597 139.0 227.129807 153.0 239.071106 208.0 257.081787 176.0 269.081696 570.0 271.098511 115.0 299.093292 353.0 329.102386 130.0 359.113312 999.0 359.162292 110.0 359.169708 112.0 359.207611 872.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346293 PEPMASS=658.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 479.1772 Da; putative annotation: N/A; putative formula: C20H29N7O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346293 SCANS=24754 59.013599 503.0 68.350601 49.0 69.594597 42.0 71.013802 300.0 73.028999 68.0 78.953796 62.0 78.9589 999.0 83.013603 49.0 89.0242 74.0 96.031097 47.0 97.029297 114.0 101.024002 215.0 143.034103 131.0 152.995102 83.0 161.045303 526.0 168.042603 147.0 179.055206 209.0 217.268402 106.0 217.2892 56.0 221.066696 172.0 242.0793 737.0 250.615601 47.0 263.077393 83.0 274.19989 46.0 304.884399 64.0 315.351501 55.0 471.521912 49.0 606.776917 53.0 625.811584 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346294 PEPMASS=426.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 79.9706 Da; putative annotation: N/A; putative formula: C4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11132018-2:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346294 SCANS=24755 78.958603 999.0 79.482597 192.0 86.117302 192.0 96.953903 192.0 107.036201 192.0 124.043999 192.0 124.900803 192.0 129.804092 192.0 134.047302 384.0 136.820404 192.0 150.974899 192.0 158.929306 384.0 199.974106 192.0 214.000198 192.0 233.856903 192.0 243.073395 192.0 255.843796 192.0 272.956512 192.0 283.788086 192.0 286.7901 192.0 287.874115 192.0 290.969788 192.0 298.828888 192.0 301.879791 192.0 310.816589 192.0 328.047485 192.0 337.200104 192.0 344.350891 192.0 346.058289 192.0 351.965912 192.0 361.843994 192.0 369.209412 192.0 408.021515 192.0 425.583893 192.0 426.032501 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346295 PEPMASS=262.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 84.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346295 SCANS=24756 59.012402 25.0 71.238197 10.0 79.955803 287.0 79.960297 20.0 80.9636 64.0 81.951698 18.0 83.012299 28.0 85.999603 14.0 96.958603 90.0 99.007202 10.0 115.038597 13.0 117.054298 40.0 121.027802 46.0 127.892502 10.0 134.059692 163.0 135.062607 20.0 150.031097 687.0 150.055099 45.0 151.035797 56.0 153.054398 39.0 154.025803 20.0 163.026505 39.0 165.043396 13.0 165.054703 375.0 166.057693 28.0 168.041794 66.0 174.6716 11.0 176.0345 50.0 178.050003 999.0 179.053406 114.0 182.057297 23.0 183.065399 184.0 184.067993 19.0 189.039505 49.0 197.0103 12.0 197.081207 35.0 203.0009 24.0 240.329605 11.0 248.095596 14.0 258.00769 350.0 259.009094 49.0 260.003906 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346296 PEPMASS=311.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346296 SCANS=24757 59.013599 106.0 68.4804 82.0 71.013802 121.0 81.562798 68.0 85.029297 73.0 88.3302 64.0 89.0243 127.0 96.960197 389.0 100.959396 68.0 113.024399 764.0 131.034897 111.0 149.045197 490.0 160.113297 89.0 166.606094 79.0 174.803696 92.0 180.595596 84.0 191.056107 999.0 198.179001 91.0 311.006714 216.0 311.098999 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346297 PEPMASS=171.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carbonitrile (delta mass: 30.0318 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346297 SCANS=24758 65.015999 72.0 83.026802 40.0 96.961899 29.0 116.049103 64.0 127.051003 467.0 141.046204 999.0 143.060501 336.0 144.043793 178.0 171.053299 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346298 PEPMASS=210.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P64:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346298 SCANS=24759 123.037804 730.0 150.5513 96.0 164.078796 903.0 165.053101 875.0 165.666107 276.0 180.074493 827.0 180.074493 999.0 196.067993 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346299 PEPMASS=531.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 190.0371 Da; putative annotation: N/A; putative formula: C11H11O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0070_MX746106_negBA_19-019:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346299 SCANS=24760 59.013401 73.0 61.9856 37.0 73.026199 30.0 89.021301 34.0 97.025803 70.0 119.034599 52.0 125.018097 450.0 127.037903 80.0 143.0242 142.0 143.040695 340.0 155.031296 89.0 161.039398 999.0 179.049606 507.0 221.060196 387.0 263.076813 39.0 275.080688 79.0 287.081207 121.0 298.143311 41.0 305.083191 747.0 323.081909 43.0 323.103302 385.0 341.101196 263.0 347.094696 354.0 389.09729 188.0 389.112915 141.0 407.104401 168.0 407.123291 144.0 408.177399 144.0 416.23111 194.0 425.114014 196.0 452.171997 253.0 466.173798 51.0 467.127106 514.0 467.151611 257.0 469.178497 309.0 485.126312 262.0 485.136414 209.0 513.230774 619.0 531.22168 657.0 531.244995 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346300 PEPMASS=453.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 262.0449 Da; putative annotation: N/A; putative formula: C9H6N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_2:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346300 SCANS=24761 57.033501 64.0 59.012901 151.0 61.893799 46.0 63.961498 49.0 71.012802 54.0 71.0494 51.0 72.991898 78.0 73.028503 136.0 75.008102 70.0 78.9179 165.0 79.956398 399.0 80.915901 93.0 80.964104 577.0 83.049301 77.0 85.028297 111.0 87.007698 116.0 87.0438 47.0 96.959099 284.0 97.028603 54.0 99.043999 60.0 109.064796 66.0 111.043999 59.0 116.927902 47.0 123.043198 54.0 123.081299 60.0 125.060097 49.0 126.904099 53.0 129.055496 50.0 135.0811 51.0 137.060501 56.0 139.039398 49.0 139.075699 65.0 151.075607 73.0 153.014801 139.0 153.091293 56.0 155.070206 48.0 173.021606 231.0 191.054504 999.0 197.020996 66.0 205.034607 85.0 219.1371 44.0 220.126495 181.0 233.065903 382.0 381.240509 69.0 385.166199 87.0 389.087097 107.0 409.214111 50.0 435.26709 59.0 453.002014 198.0 453.153107 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346301 PEPMASS=1137.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 958.5149 Da; putative annotation: N/A; putative formula: C59H75O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346301 SCANS=24762 79.171303 152.0 85.028603 368.0 89.0233 658.0 95.012703 246.0 101.023499 390.0 113.023399 753.0 143.033707 255.0 161.044693 458.0 165.014297 181.0 225.139893 276.0 225.161804 195.0 231.318893 162.0 341.268402 174.0 697.043884 172.0 929.519104 999.0 1091.552979 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346302 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 300.1367 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ66_neg_1:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346302 SCANS=24763 57.0336 285.0 59.012901 486.0 69.0336 235.0 71.012901 207.0 71.049202 167.0 72.992104 413.0 73.028397 421.0 79.956299 172.0 83.049202 166.0 85.028503 320.0 87.007797 413.0 87.044197 196.0 95.049301 138.0 96.959099 366.0 97.028702 188.0 97.064697 139.0 99.0438 160.0 101.023697 161.0 107.0495 123.0 109.065002 254.0 111.044098 247.0 113.023399 148.0 113.059898 136.0 116.927803 288.0 121.064499 210.0 123.044403 175.0 123.080902 246.0 125.023804 206.0 125.0597 223.0 126.904198 159.0 134.501801 120.0 135.080505 117.0 137.059998 171.0 137.095901 132.0 139.076202 159.0 145.065094 177.0 149.060699 133.0 149.096405 122.0 151.075806 194.0 153.0905 157.0 161.097397 130.0 165.091507 117.0 191.107101 142.0 219.053299 607.0 299.201111 176.0 303.160614 257.0 449.222809 196.0 493.226715 411.0 519.200684 217.0 537.22113 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346303 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 248.0691 Da; putative annotation: N/A; putative formula: C6H12N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_066:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346303 SCANS=24764 57.0336 563.0 59.012699 986.0 69.879501 217.0 71.012703 360.0 72.991699 999.0 73.028603 424.0 75.0084 244.0 83.0494 307.0 85.028099 517.0 87.007401 709.0 87.343697 205.0 97.027702 248.0 99.007401 265.0 99.043999 262.0 107.048401 227.0 109.063797 307.0 111.043098 329.0 113.023399 441.0 115.0383 430.0 116.926804 433.0 121.063599 265.0 123.043602 269.0 123.080597 341.0 124.038002 284.0 125.059502 304.0 135.080093 255.0 137.059601 267.0 139.037598 314.0 147.080704 266.0 149.320206 199.0 151.075104 206.0 161.060501 243.0 161.095093 292.0 163.0755 207.0 173.095596 250.0 175.076706 277.0 175.109299 307.0 177.090607 277.0 187.075394 329.0 187.110901 975.0 189.092407 283.0 203.104599 325.0 205.121506 502.0 213.126801 435.0 231.095795 261.0 231.141403 309.0 265.066498 205.0 275.127686 213.0 319.124512 309.0 337.130493 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346304 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 205.0378 Da; putative annotation: N/A; putative formula: C10H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:CSF_Frag_neg_NEG:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346304 SCANS=24765 61.987099 61.0 61.987301 174.0 61.987598 468.0 61.987801 789.0 61.987999 999.0 61.9883 756.0 61.988499 432.0 61.988701 123.0 68.994904 42.0 68.995201 77.0 68.995399 108.0 68.995697 91.0 68.996002 54.0 74.024399 59.0 74.024696 67.0 93.033699 78.0 93.034203 151.0 93.034599 223.0 93.035004 200.0 93.0354 121.0 93.035896 49.0 107.049599 61.0 107.050102 98.0 107.050598 104.0 107.051102 72.0 132.044205 39.0 132.044907 80.0 132.045593 116.0 132.046402 99.0 132.047104 59.0 134.058502 38.0 134.059204 157.0 134.059998 434.0 134.060699 729.0 134.061401 886.0 134.062195 650.0 134.062897 365.0 134.063705 117.0 162.837997 80.0 162.838898 130.0 162.839905 141.0 162.840897 96.0 162.841904 49.0 177.902893 44.0 177.904007 41.0 178.049301 74.0 178.050507 124.0 178.051605 147.0 178.052704 103.0 178.053802 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346305 PEPMASS=986.749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 645.64 Da; putative annotation: N/A; putative formula: C43H83NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:7031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346305 SCANS=24766 85.028999 203.0 89.023598 999.0 100.932999 268.0 101.023598 755.0 113.023697 642.0 115.919998 378.0 119.034302 299.0 121.115097 185.0 141.285599 235.0 158.974396 249.0 174.955597 574.0 305.03299 388.0 342.19101 195.0 498.857086 250.0 662.64447 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346306 PEPMASS=373.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 209.0685 Da; putative annotation: N/A; putative formula: C10H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346306 SCANS=24767 53.062401 27.0 56.189499 25.0 57.419998 31.0 57.608501 34.0 66.0336 68.0 72.007797 123.0 76.884697 27.0 80.048798 41.0 82.237701 27.0 94.028603 291.0 94.034103 50.0 99.288002 27.0 101.267998 33.0 107.036499 41.0 108.044098 392.0 120.0439 105.0 124.039597 31.0 134.059906 394.0 136.038803 53.0 138.054398 173.0 147.044006 247.0 152.070801 167.0 164.070496 999.0 166.049606 42.0 168.065903 126.0 196.059998 38.0 208.060699 671.0 208.079102 55.0 262.351715 32.0 299.139587 155.0 373.140106 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346307 PEPMASS=240.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01852 3,4-Dihydroxy-L-phenylalanine (delta mass: 44.0085 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081288:EcoliB2_Nissle1917_SN_cT10_NEG:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346307 SCANS=24768 108.019699 182.0 108.020798 301.0 108.021896 352.0 108.022903 248.0 108.024002 129.0 109.026604 196.0 109.027603 510.0 109.028702 853.0 109.0298 992.0 109.030899 685.0 109.031998 349.0 113.033302 225.0 113.0345 380.0 113.035599 486.0 113.036797 377.0 113.037903 216.0 114.017502 223.0 114.0187 384.0 114.019798 463.0 114.021004 328.0 114.022102 170.0 125.043297 181.0 125.044601 489.0 125.045898 825.0 125.047203 999.0 125.048599 722.0 125.049896 393.0 126.030296 126.0 131.043106 137.0 131.044601 246.0 131.046005 330.0 131.047394 264.0 131.048798 151.0 153.017303 154.0 153.019104 174.0 153.020905 144.0 166.048096 118.0 166.050201 159.0 166.0522 148.0 178.045395 268.0 178.047699 573.0 178.049896 884.0 178.0522 840.0 178.054398 522.0 178.056702 228.0 196.058304 115.0 196.060898 143.0 196.063507 132.0 240.049393 143.0 240.052994 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346308 PEPMASS=617.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 454.2548 Da; putative annotation: N/A; putative formula: C20H44N2O3P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346308 SCANS=24769 57.033798 241.0 57.034199 396.0 57.034599 472.0 57.035 344.0 59.012699 242.0 59.013199 498.0 59.013599 770.0 59.014 790.0 59.0144 510.0 59.0149 240.0 61.9874 272.0 61.9879 461.0 61.9883 597.0 61.9888 475.0 61.9893 277.0 73.028702 247.0 73.029297 314.0 73.0299 237.0 85.029099 268.0 87.006897 350.0 87.007599 675.0 87.0084 999.0 87.009201 917.0 87.009903 560.0 87.010696 232.0 89.023903 261.0 89.024696 246.0 97.064003 251.0 97.064903 413.0 97.065903 469.0 97.066803 328.0 99.0439 345.0 99.0448 500.0 99.045799 445.0 99.0467 267.0 113.059799 333.0 113.060997 371.0 113.062103 255.0 116.926697 291.0 116.927902 431.0 116.9291 408.0 116.930298 253.0 127.038902 318.0 127.040199 321.0 143.068802 245.0 143.070404 350.0 143.072006 303.0 145.049698 229.0 173.044296 292.0 173.046402 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346309 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 134.0737 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S26_neg_1:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346309 SCANS=24770 57.0336 187.0 59.012798 377.0 71.012901 240.0 72.992104 205.0 73.028397 188.0 75.0075 128.0 83.049202 195.0 85.028603 252.0 87.007599 252.0 89.023399 119.0 95.049004 120.0 97.028603 138.0 99.043999 267.0 101.0233 119.0 109.064598 127.0 111.044098 176.0 113.0597 123.0 121.064796 193.0 123.043999 182.0 125.059799 264.0 127.039597 141.0 137.060394 342.0 139.0392 155.0 149.060303 193.0 151.075806 256.0 153.054901 208.0 163.076096 199.0 165.055099 156.0 165.090897 189.0 175.076096 149.0 177.0923 174.0 179.070999 145.0 189.091095 170.0 191.071503 238.0 191.107895 126.0 193.086502 257.0 205.084793 116.0 207.1026 125.0 209.081894 166.0 219.673798 226.0 219.698502 172.0 233.118805 163.0 251.0914 206.0 267.124603 156.0 269.135803 113.0 295.118713 194.0 295.1539 117.0 313.091003 611.0 313.128998 999.0 313.167206 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346310 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 168.0202 Da; putative annotation: N/A; putative formula: C5H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346310 SCANS=24771 59.014099 222.0 67.623901 18.0 69.077103 16.0 71.014198 230.0 73.0298 153.0 83.014297 57.0 85.0299 124.0 87.009399 23.0 89.024902 36.0 90.677399 19.0 95.014397 23.0 99.009499 32.0 100.1698 16.0 101.024902 406.0 112.986099 38.0 113.025002 194.0 119.050797 217.0 126.989403 48.0 127.001404 37.0 133.066605 22.0 145.030701 66.0 159.030899 32.0 159.045898 71.0 161.046204 141.0 161.061996 202.0 163.041107 58.0 169.000397 25.0 185.005096 14.0 185.022797 999.0 198.876694 23.0 205.051605 516.0 227.033401 61.0 241.050507 33.0 244.881699 32.0 245.044403 43.0 249.135895 274.0 255.115997 27.0 289.114105 84.0 317.065399 295.0 317.11261 209.0 317.19931 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346311 PEPMASS=521.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 162.1979 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346311 SCANS=24772 71.013397 18.0 85.029404 10.0 109.029503 237.0 123.044998 18.0 137.0242 12.0 159.044998 90.0 173.060699 78.0 189.055893 79.0 190.0634 15.0 191.056198 10.0 191.071106 48.0 203.070908 34.0 213.056198 15.0 240.042694 28.0 241.050797 224.0 255.066498 145.0 265.087585 16.0 267.066406 16.0 269.081787 43.0 281.082214 25.0 283.098297 14.0 295.096802 17.0 298.08429 19.0 299.092499 190.0 313.108398 169.0 327.124207 20.0 329.102814 81.0 343.118103 40.0 344.126495 185.0 359.150085 999.0 360.151703 11.0 521.205688 28.0 521.348572 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346312 PEPMASS=160.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 11.015 Da; putative annotation: N/A; putative formula: CHNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_21:scan:5635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346312 SCANS=24773 57.033501 21.0 59.012699 223.0 69.0336 12.0 71.012703 215.0 72.992104 32.0 73.028397 734.0 81.033401 53.0 83.012802 64.0 85.022499 10.0 85.028297 342.0 87.007797 31.0 88.0252 17.0 88.0392 999.0 88.056396 11.0 89.0233 118.0 89.042297 31.0 97.028603 29.0 99.0439 26.0 101.023201 56.0 103.038902 14.0 113.023399 70.0 116.070396 13.0 116.927498 23.0 131.033798 243.0 133.049606 14.0 143.0345 12.0 159.028702 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346313 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 226.1726 Da; putative annotation: N/A; putative formula: C17H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_008:scan:3861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346313 SCANS=24774 57.034 532.0 59.012798 999.0 59.318802 282.0 72.992302 272.0 73.028099 724.0 83.0494 288.0 85.027702 272.0 87.007698 332.0 87.043999 355.0 96.959297 487.0 113.021797 303.0 121.065002 275.0 126.902 340.0 139.076004 455.0 175.110703 384.0 178.294998 420.0 243.174606 354.0 245.115494 309.0 269.184509 273.0 287.207611 322.0 375.215912 524.0 419.194 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346314 PEPMASS=519.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 356.1837 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-3-E126_IR02_17:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346314 SCANS=24775 50.016399 149.0 54.916901 153.0 56.702599 170.0 59.012199 999.0 71.0121 479.0 73.027603 198.0 77.794601 186.0 83.412697 162.0 85.028 376.0 87.007202 234.0 89.022903 257.0 98.478996 202.0 99.567802 179.0 101.023003 398.0 104.491501 204.0 116.105698 182.0 163.060699 266.0 180.044693 200.0 180.734894 196.0 200.729797 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346315 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 286.0843 Da; putative annotation: Hesperetin dihydrochalcone; putative formula: C16H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346315 SCANS=24776 59.012199 173.0 71.012199 185.0 72.374496 42.0 80.099998 36.0 85.028099 47.0 89.023003 202.0 90.0942 38.0 100.134399 52.0 101.022797 141.0 113.0233 69.0 119.033798 44.0 125.023499 82.0 137.0233 381.0 144.587204 44.0 148.967606 46.0 151.039307 67.0 161.044693 93.0 165.055206 76.0 166.026199 65.0 167.033493 63.0 244.073807 89.0 285.076813 44.0 303.087494 999.0 333.155487 89.0 465.199188 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346316 PEPMASS=615.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 422.1851 Da; putative annotation: Massbank:PR309331 Diferuloyl putrescine; putative formula: C24H26N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:9804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346316 SCANS=24777 59.014099 321.0 63.517101 150.0 71.014397 212.0 73.030602 143.0 75.009003 165.0 85.029503 408.0 96.960999 151.0 113.024597 999.0 134.037796 452.0 135.044907 179.0 149.061096 308.0 175.025208 450.0 177.995407 162.0 182.501007 173.0 274.096191 411.0 289.11911 320.0 392.855103 179.0 439.190796 750.0 615.20813 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346317 PEPMASS=507.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 326.1357 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346317 SCANS=24778 54.932499 73.0 58.2108 86.0 59.012798 100.0 63.643299 79.0 71.012802 89.0 73.028503 289.0 79.223099 76.0 96.959099 99.0 97.028297 121.0 101.0233 999.0 115.038902 110.0 123.334801 82.0 139.048004 86.0 143.033905 247.0 158.270203 81.0 161.044098 429.0 163.060501 246.0 205.070801 113.0 215.939301 174.0 220.274704 84.0 247.082108 140.0 303.509186 221.0 303.532806 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346318 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 174.1414 Da; putative annotation: N/A; putative formula: C13H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_053:scan:3635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346318 SCANS=24779 52.7085 181.0 55.0014 201.0 57.034 930.0 59.013401 999.0 59.860699 225.0 71.049896 414.0 72.992401 380.0 73.028999 601.0 77.079803 210.0 83.050102 244.0 85.0289 312.0 85.065598 244.0 86.976097 187.0 87.007896 205.0 97.030197 263.0 99.044502 330.0 109.066101 347.0 111.0439 241.0 111.0802 267.0 123.082497 267.0 130.607101 203.0 139.108597 222.0 151.077103 298.0 160.704407 194.0 191.143295 293.0 233.195007 284.0 259.165985 418.0 321.199005 429.0 365.1763 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346319 PEPMASS=827.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 486.1571 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_43:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346319 SCANS=24780 161.043594 586.0 161.043594 999.0 179.054306 750.0 341.110504 54.0 383.114807 765.0 384.122986 445.0 385.117004 625.0 425.129486 598.0 443.137085 760.0 503.153503 721.0 545.15741 413.0 587.169128 450.0 587.180603 593.0 707.224487 489.0 708.594177 130.0 708.890198 283.0 789.125 352.0 789.160706 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346320 PEPMASS=290.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 124.0001 Da; putative annotation: N/A; putative formula: C6H6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346320 SCANS=24781 67.0196 19.0 69.036598 15.0 84.048401 15.0 94.029701 116.0 96.045502 80.0 97.031303 13.0 110.028801 27.0 111.008797 68.0 114.0942 19.0 116.073402 44.0 120.0849 18.0 123.032097 555.0 128.036697 42.0 138.093201 63.0 140.068405 15.0 140.109497 66.0 142.087006 716.0 148.0784 36.0 166.087296 999.0 173.007797 13.0 184.097794 42.0 186.077301 199.0 200.057907 18.0 200.093597 35.0 202.108093 23.0 210.076401 797.0 212.055206 14.0 228.089005 17.0 254.064896 55.0 272.0802 86.0 290.089386 33.0 290.10199 11.0 290.123596 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346321 PEPMASS=581.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 356.1417 Da; putative annotation: N/A; putative formula: C16H26N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:10342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346321 SCANS=24782 51.527401 75.0 59.013199 286.0 71.013397 116.0 72.755501 80.0 72.760002 71.0 77.204803 71.0 83.049896 207.0 85.650803 77.0 89.024101 207.0 90.525497 71.0 91.912498 159.0 91.914902 86.0 98.029297 90.0 106.544098 81.0 107.033501 71.0 109.0299 121.0 121.029602 84.0 125.024399 178.0 125.153099 71.0 129.661407 71.0 133.502594 84.0 138.253098 70.0 138.456299 75.0 147.045593 81.0 147.9953 88.0 163.188095 76.0 165.055801 149.0 166.047195 77.0 169.014603 279.0 174.956207 132.0 177.054993 81.0 187.076706 178.0 195.066406 129.0 213.056 342.0 223.076401 429.0 225.056396 268.0 236.187302 90.0 248.151093 81.0 266.088898 82.0 283.097992 92.0 291.10321 173.0 309.113403 462.0 310.117706 187.0 354.961395 81.0 431.149811 999.0 432.153198 352.0 538.526001 79.0 545.586304 88.0 579.661926 96.0 581.202393 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346322 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 242.0949 Da; putative annotation: N/A; putative formula: C8H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346322 SCANS=24783 57.0336 336.0 59.013 496.0 69.905701 175.0 70.450302 158.0 71.0131 279.0 72.992203 594.0 73.028603 462.0 75.007797 391.0 83.0495 191.0 85.022598 165.0 85.028603 442.0 87.007797 295.0 95.0495 188.0 97.028702 258.0 99.007698 196.0 101.023697 190.0 101.446297 208.0 109.028702 200.0 109.065399 209.0 111.044296 305.0 113.023399 237.0 121.065498 247.0 123.043999 240.0 125.023598 185.0 135.080795 196.0 137.059906 189.0 149.060501 293.0 151.076004 215.0 161.060806 242.0 165.056305 202.0 203.071594 342.0 203.106796 198.0 207.103699 207.0 215.108704 285.0 225.816406 357.0 243.101395 239.0 259.100098 261.0 269.121704 232.0 303.128296 316.0 331.120789 283.0 382.689301 179.0 437.074707 263.0 467.161011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346323 PEPMASS=467.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346323 SCANS=24784 57.0336 236.0 59.012901 597.0 71.012802 231.0 72.991997 562.0 73.028503 789.0 75.007797 475.0 83.012901 265.0 83.049202 183.0 85.028297 218.0 87.007698 497.0 87.044098 190.0 95.048798 179.0 97.028397 333.0 99.007599 226.0 99.044502 372.0 101.023399 283.0 109.028503 284.0 109.065102 214.0 111.007599 222.0 111.044197 335.0 113.023499 451.0 121.065002 324.0 123.0439 330.0 125.023903 195.0 125.059601 215.0 127.039299 243.0 135.080307 254.0 137.060196 232.0 147.080399 234.0 151.075897 188.0 161.059097 198.0 163.076004 261.0 165.091705 192.0 179.070297 184.0 193.087296 225.0 201.091797 181.0 205.087204 203.0 225.796494 254.0 227.108002 241.0 231.102997 182.0 245.119507 291.0 261.113892 187.0 273.115692 253.0 285.149994 205.0 329.139587 208.0 389.164703 198.0 421.194214 274.0 435.167297 241.0 449.18161 182.0 467.161713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346324 PEPMASS=370.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 111.0025 Da; putative annotation: N/A; putative formula: C2HN5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:3826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346324 SCANS=24785 82.030197 72.0 102.056099 191.0 128.0354 999.0 145.179703 56.0 146.046204 220.0 223.087601 108.0 241.092407 505.0 326.12561 116.0 370.111694 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346325 PEPMASS=305.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 169.0741 Da; putative annotation: N/A; putative formula: C8H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_100787_neg:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346325 SCANS=24786 51.9174 23.0 59.013 117.0 78.260101 72.0 78.267502 32.0 93.034203 45.0 95.037903 34.0 97.016197 32.0 108.045303 78.0 118.966103 32.0 124.076797 351.0 133.515305 28.0 136.076706 999.0 167.060898 62.0 168.066605 310.0 180.066895 119.0 234.092194 118.0 261.103485 150.0 289.299896 26.0 305.151306 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346326 PEPMASS=239.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,4,9-Tetrahydro-1H-carbazole-6-carbonitrile (delta mass: 44.065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_2-neg:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346326 SCANS=24787 97.039703 14.0 157.027496 10.0 158.892395 15.0 159.903793 19.0 167.026306 11.0 177.045593 11.0 178.919296 78.0 193.086395 24.0 194.104401 227.0 195.083206 999.0 196.008194 29.0 197.020294 14.0 209.128906 11.0 211.061905 15.0 217.265594 12.0 220.959595 224.0 221.829697 46.0 222.947495 61.0 223.964996 16.0 238.274506 14.0 239.056503 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346327 PEPMASS=478.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 249.0858 Da; putative annotation: N/A; putative formula: C10H19NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD1-0803-NEG:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346327 SCANS=24788 78.958603 40.0 168.990799 17.0 210.998398 316.0 346.055298 999.0 388.082611 76.0 460.080505 55.0 460.104706 138.0 478.095886 645.0 478.114197 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346328 PEPMASS=639.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curine (delta mass: 46.1047 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_12_33_EMR_04_12_JG_Ascentis_neg-EMR_04_12_JG:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346328 SCANS=24789 147.055496 191.0 149.076004 54.0 175.053497 125.0 269.134003 21.0 295.121796 238.0 296.120392 315.0 297.13501 218.0 322.100189 23.0 323.110199 113.0 443.174286 27.0 544.337097 44.0 544.352478 88.0 593.262329 999.0 639.379578 957.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346329 PEPMASS=429.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 252.1011 Da; putative annotation: N/A; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346329 SCANS=24790 57.0336 459.0 59.012798 937.0 72.992104 758.0 73.028503 888.0 75.007698 338.0 79.956398 438.0 80.964104 999.0 83.0494 301.0 85.028503 368.0 87.007797 890.0 97.065002 237.0 99.007896 232.0 101.023804 233.0 103.0821 217.0 109.064697 209.0 113.023598 219.0 115.0392 224.0 116.3722 227.0 123.080399 285.0 125.059898 264.0 129.018906 248.0 135.044693 304.0 139.039093 234.0 139.075302 223.0 149.095993 256.0 153.054993 344.0 163.076096 309.0 165.055206 222.0 177.091599 243.0 179.070801 212.0 203.107407 264.0 210.000107 296.0 210.011505 519.0 211.701294 227.0 219.065002 224.0 219.102295 238.0 244.693695 215.0 251.093201 215.0 275.30011 246.0 291.123505 232.0 303.503815 352.0 309.989105 211.0 373.247986 224.0 385.148285 302.0 427.125488 329.0 427.160309 592.0 428.12619 471.0 428.161804 444.0 429.140106 856.0 429.172607 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346330 PEPMASS=688.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 599.4789 Da; putative annotation: N/A; putative formula: C36H57N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346330 SCANS=24791 57.033401 79.0 58.028801 771.0 58.0854 58.0 59.012901 504.0 60.877602 64.0 62.683102 61.0 67.546799 76.0 71.012802 733.0 72.992104 135.0 74.031898 82.0 74.036201 82.0 74.038498 78.0 75.007698 259.0 76.474297 64.0 77.306702 80.0 78.0009 61.0 85.028503 515.0 87.007698 275.0 89.023499 98.0 99.007599 115.0 103.074303 95.0 113.023499 999.0 116.2341 77.0 166.138199 68.0 175.024307 76.0 183.174194 89.0 270.24411 140.0 271.247498 74.0 282.200806 79.0 303.497009 109.0 304.59549 74.0 407.464813 74.0 688.502014 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346331 PEPMASS=224.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 45.0207 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_23:scan:5313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346331 SCANS=24792 54.819401 128.0 59.0126 320.0 68.836403 154.0 71.012802 287.0 73.015602 124.0 75.803299 147.0 87.500504 137.0 89.023003 594.0 92.994202 245.0 99.924797 209.0 104.917099 201.0 121.523804 149.0 130.352798 140.0 140.996201 253.0 157.328094 156.0 179.054993 319.0 204.988205 999.0 216.624298 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346332 PEPMASS=617.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 113.9942 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_65:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346332 SCANS=24793 112.9823 344.0 112.985703 424.0 112.985703 955.0 112.987396 999.0 128.007004 508.0 161.0448 474.0 165.017303 602.0 179.059799 486.0 179.061996 717.0 181.012802 513.0 211.024597 447.0 229.033401 385.0 257.051514 500.0 281.088104 522.0 289.042694 424.0 328.035187 358.0 341.108185 354.0 383.127502 464.0 383.127502 641.0 384.114105 421.0 405.077698 474.0 405.077698 508.0 405.087311 482.0 405.087311 482.0 405.087311 517.0 405.093689 411.0 405.093689 729.0 405.096893 411.0 405.096893 703.0 406.069702 522.0 406.088898 729.0 406.092102 393.0 406.095306 474.0 451.092407 474.0 451.102509 455.0 451.105896 366.0 451.105896 611.0 451.105896 818.0 451.109314 366.0 451.109314 482.0 451.109314 739.0 451.115997 698.0 451.115997 920.0 451.119385 323.0 452.112213 337.0 465.114502 390.0 465.117889 344.0 465.117889 566.0 466.105408 349.0 525.135193 332.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346333 PEPMASS=300.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:5525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346333 SCANS=24794 71.013496 40.0 79.955101 71.0 79.955803 234.0 79.956497 405.0 79.9571 528.0 79.957802 411.0 79.958504 242.0 79.959198 85.0 80.963303 125.0 80.963997 257.0 80.964699 393.0 80.965401 379.0 80.966103 242.0 80.966797 114.0 80.967499 34.0 96.956902 79.0 96.957802 318.0 96.958702 652.0 96.959602 999.0 96.960503 970.0 96.961403 620.0 96.962303 295.0 96.963303 92.0 96.964203 36.0 100.039497 43.0 100.040398 63.0 100.041397 57.0 138.966095 118.0 138.967697 335.0 138.969193 566.0 138.970795 688.0 138.972305 506.0 138.973907 286.0 138.975403 96.0 180.980499 53.0 180.982803 56.0 180.985107 35.0 198.984604 108.0 198.987305 263.0 198.989899 431.0 198.992599 481.0 198.995193 332.0 198.997894 176.0 199.000595 56.0 300.026093 48.0 300.031097 116.0 300.036011 189.0 300.040894 210.0 300.045807 145.0 300.050812 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346334 PEPMASS=796.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 621.2546 Da; putative annotation: N/A; putative formula: C30H35N7O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346334 SCANS=24795 71.012802 199.0 71.013397 289.0 71.014 258.0 71.014503 158.0 75.008102 150.0 75.008698 163.0 75.009399 110.0 85.027603 131.0 85.028397 272.0 85.029099 422.0 85.0298 420.0 85.030602 271.0 85.031303 130.0 87.008301 121.0 87.009102 133.0 95.013702 123.0 95.014603 105.0 99.007896 174.0 99.008797 218.0 99.009804 163.0 107.034897 253.0 107.036003 576.0 107.037003 925.0 107.038101 999.0 107.039101 675.0 107.040199 349.0 107.041199 105.0 113.0215 253.0 113.022697 555.0 113.023804 881.0 113.024902 917.0 113.0261 607.0 113.027199 306.0 150.051697 284.0 150.053497 596.0 150.055206 929.0 150.057007 929.0 150.058701 600.0 150.060501 292.0 175.021606 220.0 175.023804 346.0 175.026001 351.0 175.028198 228.0 175.030396 112.0 326.073914 191.0 326.079498 432.0 326.085114 693.0 326.090698 746.0 326.096313 504.0 326.101898 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346335 PEPMASS=290.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 138.9388 Da; putative annotation: N/A; putative formula: C3H-2N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346335 SCANS=24796 57.033199 78.0 59.012501 999.0 59.0154 21.0 59.2085 29.0 63.960999 31.0 67.017403 34.0 67.286797 30.0 71.012497 183.0 72.9916 86.0 73.010399 55.0 73.028 56.0 75.007301 166.0 85.028198 293.0 87.007301 123.0 87.0438 185.0 88.773804 31.0 89.023003 79.0 91.499603 36.0 95.012497 75.0 97.028297 92.0 99.0075 124.0 101.023003 52.0 111.006302 31.0 111.018898 67.0 113.023003 192.0 115.001801 36.0 117.018303 79.0 118.289299 31.0 119.033699 846.0 121.315903 29.0 124.006401 33.0 125.023201 295.0 128.033997 912.0 128.041504 27.0 129.018402 41.0 129.037292 49.0 133.0495 711.0 141.015701 151.0 145.049194 46.0 148.061493 44.0 158.044998 460.0 161.044403 87.0 163.059906 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346336 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE10 (delta mass: 246.1621 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ65_neg_1:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346336 SCANS=24797 56.831299 253.0 57.0336 535.0 59.013 999.0 63.690601 220.0 66.025497 218.0 69.033798 369.0 72.992203 635.0 73.028397 345.0 78.918198 805.0 79.956703 251.0 80.964302 457.0 83.049301 264.0 85.028297 504.0 87.007896 650.0 89.023598 273.0 91.040298 220.0 96.959099 819.0 97.028503 273.0 97.065002 220.0 99.044197 357.0 101.023499 277.0 109.064796 317.0 111.044296 382.0 113.022903 275.0 113.059998 239.0 123.044502 233.0 123.080597 285.0 126.903999 459.0 151.075806 263.0 155.070404 254.0 165.053696 227.0 218.714905 783.0 218.741592 757.0 245.153702 292.0 247.173492 252.0 263.166687 252.0 289.179993 265.0 289.218597 233.0 291.161285 304.0 303.159485 485.0 307.192688 351.0 315.196289 368.0 333.170685 312.0 333.208588 427.0 351.220001 319.0 377.196808 386.0 395.205811 706.0 403.172913 283.0 439.189209 927.0 439.237305 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346337 PEPMASS=323.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 94.2121 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DG1-3-neg:scan:4262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346337 SCANS=24798 58.801899 71.0 58.8564 67.0 65.208702 68.0 71.750603 73.0 78.854401 67.0 78.959198 999.0 79.997299 66.0 85.132797 70.0 92.928001 238.0 94.925201 184.0 96.922302 77.0 96.969704 795.0 96.971298 68.0 102.161499 69.0 102.9571 92.0 111.020302 126.0 120.697403 68.0 137.580002 71.0 146.983398 93.0 161.166397 67.0 177.941605 76.0 190.516907 76.0 191.761597 71.0 192.991104 107.0 193.358597 80.0 193.363693 67.0 199.407898 66.0 211.001404 216.0 211.648193 445.0 239.771103 70.0 247.170395 77.0 255.233398 794.0 256.053314 75.0 264.091614 82.0 265.148712 264.0 277.21701 71.0 279.02951 96.0 280.02301 109.0 281.434387 71.0 285.016296 67.0 305.213196 129.0 323.019592 135.0 323.028809 752.0 323.150513 161.0 323.169312 649.0 323.185486 528.0 323.201996 286.0 323.22171 447.0 323.259705 200.0 323.295593 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346338 PEPMASS=368.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kenpaullone (delta mass: 43.9942 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346338 SCANS=24799 71.012398 30.0 120.938202 11.0 152.429901 11.0 164.927094 27.0 199.881393 11.0 265.146515 12.0 267.029999 12.0 297.008087 609.0 300.555511 12.0 311.995209 34.0 325.003113 999.0 340.998505 44.0 343.014587 26.0 368.946198 11.0 368.99231 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346339 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 168.0058 Da; putative annotation: N/A; putative formula: C7H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346339 SCANS=24800 55.017502 401.0 57.407902 292.0 59.012501 841.0 69.033203 608.0 69.8153 530.0 69.819199 999.0 71.012497 506.0 96.780998 452.0 101.023003 317.0 103.648598 305.0 111.007103 774.0 113.023003 865.0 133.049301 387.0 139.002502 934.0 207.528793 387.0 234.552597 335.0 235.080704 401.0 319.063904 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346340 PEPMASS=350.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Ser (delta mass: 117.0251 Da; putative annotation: N/A; putative formula: C4H7NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC2:scan:3248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346340 SCANS=24801 74.026199 76.0 78.958199 118.0 96.971603 43.0 127.086304 348.0 128.035202 999.0 128.046494 100.0 134.026398 204.0 153.065002 300.0 171.074402 520.0 215.066895 65.0 221.060501 755.0 350.091187 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346341 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 182.079 Da; putative annotation: N/A; putative formula: C10H16O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346341 SCANS=24802 50.8255 39.0 51.314201 49.0 51.858799 47.0 55.949001 42.0 59.0131 176.0 68.185097 50.0 69.455498 48.0 71.0131 60.0 80.297798 53.0 81.611504 45.0 81.991997 62.0 83.049896 83.0 86.839897 54.0 87.4664 60.0 89.024002 118.0 91.914299 60.0 109.029404 497.0 113.024902 63.0 123.156303 57.0 128.461197 52.0 130.398895 47.0 131.684906 59.0 135.045105 468.0 136.048401 64.0 143.2061 56.0 153.091904 176.0 154.095993 58.0 169.014297 112.0 184.380295 58.0 189.092606 116.0 199.913803 57.0 268.769012 58.0 311.128601 999.0 312.132111 201.0 315.050995 365.0 322.981689 67.0 331.154999 402.0 332.157593 125.0 362.024414 61.0 378.702911 61.0 396.679504 62.0 404.428802 59.0 409.788788 60.0 416.932404 62.0 493.207886 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346342 PEPMASS=421.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 242.0352 Da; putative annotation: N/A; putative formula: C11H15PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346342 SCANS=24803 59.011902 464.0 61.987202 59.0 66.002502 51.0 71.011597 118.0 73.027199 51.0 80.914398 396.0 82.442398 51.0 83.013702 51.0 85.027199 296.0 87.004402 118.0 89.021599 774.0 89.615303 51.0 89.9189 51.0 91.296799 51.0 95.0187 51.0 97.027901 59.0 99.002197 118.0 101.023201 178.0 101.362503 51.0 110.972298 51.0 112.676903 51.0 113.023201 999.0 114.3088 51.0 117.021797 51.0 118.672501 51.0 119.029503 435.0 127.001404 237.0 127.998001 51.0 131.028702 118.0 141.012207 118.0 143.038696 59.0 147.024399 59.0 149.036896 59.0 153.000397 59.0 159.031693 59.0 161.044296 628.0 165.035095 59.0 179.050995 345.0 180.998795 59.0 183.0047 59.0 201.019104 59.0 213.0271 118.0 241.011307 59.0 243.029297 59.0 271.011108 59.0 273.046204 178.0 315.060608 59.0 361.070496 59.0 420.984314 59.0 421.140015 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346343 PEPMASS=455.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 262.0482 Da; putative annotation: N/A; putative formula: C6H10N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21b_NEG:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346343 SCANS=24804 57.0336 290.0 59.012798 557.0 69.033302 189.0 71.012901 244.0 72.991898 580.0 73.028503 249.0 75.007797 221.0 83.049301 238.0 85.028397 282.0 87.007896 492.0 96.959198 524.0 97.028397 225.0 99.007599 303.0 99.044296 200.0 101.023499 198.0 107.049004 172.0 111.0075 188.0 111.044197 240.0 113.023201 188.0 121.064796 225.0 123.043999 222.0 135.080399 196.0 137.059692 224.0 149.060303 256.0 151.075806 166.0 161.097198 197.0 163.075699 184.0 173.095993 251.0 175.024796 251.0 187.111801 201.0 191.071106 166.0 199.112595 168.0 201.092697 168.0 217.086395 186.0 217.1241 311.0 220.147507 437.0 243.139297 202.0 261.11441 262.0 287.093994 167.0 287.129395 202.0 305.104706 180.0 305.142914 214.0 323.151215 177.0 349.089294 197.0 367.097992 187.0 367.143494 205.0 393.120911 348.0 411.132812 421.0 437.110504 167.0 455.121704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346344 PEPMASS=1115.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 936.486 Da; putative annotation: N/A; putative formula: C57H68N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346344 SCANS=24805 89.0233 484.0 92.377098 155.0 101.023201 361.0 113.0233 504.0 121.267998 129.0 143.034103 175.0 161.044403 366.0 218.924301 707.0 218.950897 242.0 303.158295 235.0 533.716797 111.0 533.900879 110.0 585.796875 119.0 607.248779 133.0 755.46051 165.0 917.514099 999.0 1079.552124 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346345 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 18.0624 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_3a_NEG:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346345 SCANS=24806 57.033501 215.0 59.012798 450.0 59.068001 181.0 71.012604 204.0 72.991898 616.0 73.028603 260.0 83.013802 202.0 85.028397 438.0 87.007698 400.0 87.726097 195.0 95.049301 301.0 97.028603 234.0 99.0438 221.0 116.382202 211.0 121.433197 172.0 151.077194 197.0 153.091003 232.0 193.121902 244.0 224.952606 426.0 237.113998 254.0 263.09259 301.0 285.124512 213.0 325.129608 346.0 343.139587 340.0 369.077301 349.0 387.087402 612.0 387.13681 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346346 PEPMASS=213.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346346 SCANS=24807 60.975201 79.0 68.014297 26.0 70.288101 18.0 72.975403 999.0 78.959099 386.0 100.970299 96.0 134.007202 23.0 140.011993 213.0 141.996994 884.0 152.995697 65.0 169.992401 18.0 213.981903 23.0 214.048798 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346347 PEPMASS=563.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 181.0748 Da; putative annotation: N/A; putative formula: C10H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_07_Pool_Hilic_neg-Pool:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346347 SCANS=24808 89.022301 129.0 119.031097 224.0 143.040298 98.0 161.046295 52.0 179.056 843.0 180.065903 460.0 214.911499 40.0 214.920197 121.0 221.068604 224.0 232.924698 544.0 263.071594 422.0 263.086395 200.0 281.089294 574.0 311.110107 242.0 311.166199 999.0 352.981201 103.0 381.183807 107.0 381.821686 161.0 382.134491 161.0 383.350494 107.0 388.996399 162.0 389.207001 54.0 563.235229 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346348 PEPMASS=207.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEPROPIONIC ACID (delta mass: 19.8614 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-p5h-3_IR002__240:scan:4830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346348 SCANS=24809 59.012001 961.0 94.345703 177.0 100.473396 215.0 100.720398 227.0 156.534103 199.0 163.942902 999.0 175.812805 171.0 187.042099 208.0 188.075699 250.0 208.167297 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346349 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_34_EMR_04_N-10_LH_Hilic_neg-EMR_04_N-10_LH:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346349 SCANS=24810 59.013699 264.0 89.022102 649.0 120.993103 95.0 125.055901 96.0 125.094101 336.0 127.041199 97.0 138.927704 203.0 151.063293 422.0 187.029297 235.0 187.042694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346350 PEPMASS=244.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.9984 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:2500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346350 SCANS=24811 18.554501 19.0 33.117401 21.0 35.160702 44.0 41.998299 131.0 42.834099 21.0 56.997501 142.0 57.9758 27.0 58.981899 21.0 59.016998 114.0 63.171001 21.0 69.008202 89.0 74.9851 19.0 75.9776 84.0 76.0812 21.0 80.386398 19.0 82.030197 80.0 84.950996 76.0 86.266197 32.0 92.189102 21.0 93.257103 42.0 97.381798 21.0 100.933502 122.0 116.034103 63.0 129.0681 70.0 136.040604 118.0 137.528397 25.0 138.931396 40.0 140.036194 142.0 146.798599 21.0 156.140503 89.0 164.038605 131.0 164.6073 72.0 170.028305 999.0 170.331802 49.0 171.029999 78.0 187.634003 32.0 190.371094 63.0 199.1698 74.0 202.092407 72.0 203.848007 42.0 205.459305 30.0 208.127594 72.0 225.627701 23.0 225.690308 42.0 225.729797 23.0 242.184097 84.0 242.875198 110.0 243.020798 173.0 243.284897 36.0 244.167404 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346351 PEPMASS=699.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 522.3198 Da; putative annotation: N/A; putative formula: C30H50O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346351 SCANS=24812 57.033501 443.0 59.012901 560.0 69.0336 272.0 71.012703 513.0 72.992104 474.0 73.028503 391.0 75.007797 191.0 83.049103 195.0 85.028503 634.0 85.065002 195.0 87.007797 486.0 87.043999 281.0 89.023201 197.0 95.013298 197.0 95.048897 291.0 97.028503 261.0 97.064796 249.0 99.007797 999.0 99.044098 697.0 101.0233 267.0 109.064598 195.0 111.044098 206.0 112.984802 272.0 113.023598 690.0 119.049103 554.0 121.028397 257.0 123.044197 340.0 135.0439 199.0 141.018494 962.0 151.039597 254.0 163.039093 652.0 179.0345 212.0 218.529495 530.0 218.554794 241.0 249.147797 261.0 273.149597 261.0 275.165009 258.0 291.161896 294.0 292.162415 193.0 293.139709 199.0 319.1922 222.0 331.192505 411.0 333.209198 265.0 349.203796 873.0 351.217102 627.0 365.197693 350.0 367.213409 319.0 521.312073 609.0 663.3396 211.0 699.410706 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346352 PEPMASS=999.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 658.5911 Da; putative annotation: N/A; putative formula: C44H82O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_18_neg:scan:4815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346352 SCANS=24813 71.012901 67.0 73.028503 35.0 79.104698 22.0 87.002197 24.0 87.007797 342.0 89.023499 145.0 90.888603 19.0 101.023499 228.0 112.984497 56.0 113.023399 56.0 119.034103 48.0 125.023804 27.0 143.033707 63.0 161.0448 33.0 174.627197 25.0 179.054993 53.0 303.282104 70.0 305.087708 223.0 318.373108 22.0 323.098297 456.0 323.295685 999.0 324.103394 60.0 324.298615 232.0 341.109192 194.0 342.114197 28.0 378.484894 27.0 437.243195 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346353 PEPMASS=425.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,7,8-Trimethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman (delta mass: 162.0208 Da; putative annotation: N/A; putative formula: C3H6N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346353 SCANS=24814 59.012501 21.0 71.012497 46.0 73.028198 21.0 85.028099 47.0 95.012497 10.0 96.958603 11.0 99.043999 12.0 101.023102 24.0 113.023003 34.0 123.043701 17.0 136.051804 59.0 149.059692 160.0 150.067596 44.0 151.075195 50.0 153.091095 16.0 204.114594 46.0 205.122803 37.0 218.130798 138.0 219.138504 999.0 233.117996 34.0 251.128693 11.0 262.121185 50.0 263.129089 523.0 425.181793 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346354 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 101.0362 Da; putative annotation: N/A; putative formula: C6H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346354 SCANS=24815 56.540001 164.0 58.924 176.0 59.012501 509.0 62.861099 174.0 66.523499 171.0 71.012299 507.0 75.007202 558.0 77.751404 186.0 85.028 899.0 85.0327 209.0 89.023201 282.0 99.007599 372.0 100.030899 205.0 106.909203 204.0 113.022903 928.0 163.587799 192.0 190.118393 201.0 198.5401 214.0 200.195801 205.0 243.956894 198.0 253.107895 688.0 253.143799 249.0 429.145813 999.0 429.210602 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346355 PEPMASS=269.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 73.0248 Da; putative annotation: N/A; putative formula: CH3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346355 SCANS=24816 80.6026 20.0 86.002296 21.0 88.9739 19.0 98.098396 27.0 111.0214 50.0 113.037201 28.0 116.051804 378.0 117.0476 35.0 117.055099 559.0 117.709297 23.0 120.782501 24.0 134.0616 42.0 135.064697 84.0 136.040298 34.0 137.044296 33.0 164.635605 23.0 164.995605 50.0 175.469193 21.0 178.048996 336.0 179.052505 999.0 182.081497 33.0 185.002502 27.0 198.563293 25.0 199.107605 85.0 250.121002 52.0 269.132812 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346356 PEPMASS=258.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 48.0247 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12849_NEG:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346356 SCANS=24817 137.024399 15.0 145.941696 15.0 165.019302 126.0 178.014496 42.0 180.043106 66.0 186.125305 13.0 190.116592 66.0 195.017303 478.0 210.040802 999.0 225.028 54.0 240.052002 12.0 258.060211 10.0 258.135315 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346357 PEPMASS=591.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 250.0683 Da; putative annotation: N/A; putative formula: C14H10N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346357 SCANS=24818 78.958397 101.0 85.0289 378.0 89.024101 957.0 100.040497 113.0 101.024101 433.0 113.024597 949.0 119.035004 999.0 130.817001 114.0 131.034897 905.0 133.050903 150.0 142.051193 141.0 145.051498 166.0 149.045502 641.0 154.050797 104.0 161.045593 157.0 179.056107 102.0 191.056702 153.0 191.987503 106.0 233.066696 127.0 233.503006 103.0 256.539215 103.0 263.076813 142.0 323.098907 236.0 413.052887 115.0 421.861115 107.0 455.141815 895.0 489.106506 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346358 PEPMASS=403.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 228.043 Da; putative annotation: N/A; putative formula: C6H8N6O2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346358 SCANS=24819 56.025002 15.0 56.996101 16.0 71.014 38.0 75.009003 51.0 84.336899 22.0 85.029999 161.0 87.0093 23.0 95.014198 78.0 95.017197 18.0 95.417 20.0 99.0093 42.0 103.004303 21.0 113.025101 327.0 113.2892 19.0 121.134399 16.0 128.058701 18.0 163.055801 17.0 175.026093 69.0 179.805099 18.0 192.046402 18.0 198.4487 20.0 221.231796 17.0 224.085297 17.0 224.352005 18.0 227.036896 999.0 227.131104 49.0 228.437393 18.0 403.07019 43.0 403.164612 257.0 403.199402 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346359 PEPMASS=269.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 40.2197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_48hr_4_PLipid_007_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:4278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346359 SCANS=24820 105.007797 350.0 151.053299 853.0 159.930603 339.0 207.228104 999.0 208.760498 473.0 229.024994 973.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346360 PEPMASS=999.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 806.4319 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:4043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346360 SCANS=24821 103.572899 50.0 103.611504 55.0 113.024002 185.0 113.440598 48.0 116.250999 55.0 131.035202 109.0 132.038406 128.0 133.016998 123.0 161.044495 151.0 193.036102 700.0 193.5802 94.0 194.281403 73.0 211.515305 55.0 272.947205 139.0 280.718201 55.0 289.390198 55.0 346.502991 62.0 376.709015 55.0 407.291595 123.0 437.315002 75.0 453.105103 55.0 455.312805 299.0 455.393707 84.0 455.420593 80.0 512.223999 55.0 649.745972 52.0 692.331421 82.0 693.345581 84.0 763.374695 89.0 855.374084 64.0 855.410828 130.0 856.364075 105.0 856.408691 103.0 874.315125 73.0 897.411926 80.0 899.410217 91.0 923.395691 73.0 939.42218 105.0 946.918518 52.0 957.466187 249.0 958.043823 64.0 958.363586 109.0 983.728821 80.0 984.780701 78.0 987.087891 55.0 998.848328 78.0 998.956482 52.0 999.441406 999.0 999.515625 121.0 999.578491 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346361 PEPMASS=469.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 260.2139 Da; putative annotation: Pinolenic acid; putative formula: C18H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:13000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346361 SCANS=24822 52.443401 70.0 54.745201 84.0 55.351501 76.0 56.5686 94.0 59.0131 305.0 62.050701 84.0 62.584801 71.0 65.287102 69.0 67.718102 78.0 69.583 73.0 70.967598 74.0 71.013298 277.0 73.028999 144.0 73.154198 81.0 77.508499 76.0 82.179497 75.0 83.013397 109.0 83.4953 74.0 85.028999 100.0 85.454002 77.0 86.839798 74.0 89.024101 261.0 91.913399 258.0 92.879501 93.0 101.0243 326.0 113.024597 93.0 121.934998 84.0 132.644608 88.0 133.401703 101.0 147.251205 91.0 169.002396 83.0 169.014404 101.0 225.8535 87.0 244.584793 87.0 265.1474 204.0 273.22229 207.0 277.217102 999.0 278.220398 146.0 281.575989 84.0 291.233002 738.0 292.236298 117.0 301.217712 128.0 318.085114 90.0 320.231812 116.0 331.226898 93.0 412.631409 87.0 447.5336 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346362 PEPMASS=229.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 92.0277 Da; putative annotation: Pyrocatechol; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346362 SCANS=24823 44.996399 214.0 55.0173 214.0 59.0131 500.0 60.993198 214.0 61.986099 250.0 68.995201 214.0 76.999901 250.0 84.010399 214.0 84.997398 214.0 86.0215 214.0 87.007103 250.0 89.0243 214.0 92.992599 250.0 94.037697 214.0 94.989998 214.0 96.004898 214.0 99.005096 214.0 100.925903 214.0 108.018097 749.0 109.028198 999.0 110.472603 214.0 111.010902 214.0 112.988998 214.0 116.927696 214.0 119.008202 214.0 125.005898 214.0 127.106003 214.0 129.097504 214.0 130.991806 214.0 140.918793 214.0 142.988403 250.0 157.026596 214.0 159.037201 214.0 167.050797 214.0 167.998505 214.0 169.058502 214.0 185.060104 749.0 229.0121 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346363 PEPMASS=429.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 250.0331 Da; putative annotation: N/A; putative formula: C11H11N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346363 SCANS=24824 57.810398 24.0 59.0135 101.0 60.992901 53.0 71.013702 119.0 87.008598 515.0 88.9879 519.0 89.019402 39.0 89.0243 460.0 97.586998 28.0 101.024399 114.0 113.024399 82.0 119.035103 134.0 119.343002 26.0 125.035004 41.0 131.034805 59.0 142.050705 31.0 143.035004 76.0 143.046295 42.0 161.0457 120.0 162.318802 27.0 179.056107 999.0 179.3797 26.0 201.940994 29.0 202.000504 25.0 221.066803 106.0 429.089996 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346364 PEPMASS=235.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 86.0731 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346364 SCANS=24825 57.035702 264.0 59.013699 603.0 71.013496 147.0 73.032402 298.0 86.062202 162.0 101.0252 614.0 113.020401 742.0 131.035202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346365 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 58.0057 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:7087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346365 SCANS=24826 54.974499 257.0 59.013302 297.0 59.013599 287.0 71.012901 280.0 71.013199 519.0 71.013496 999.0 71.013802 925.0 71.014099 463.0 72.993202 259.0 73.028999 321.0 73.029297 394.0 73.029602 323.0 75.008499 292.0 75.008797 284.0 84.990303 271.0 84.990601 389.0 84.990997 367.0 85.029297 363.0 85.029701 392.0 85.029999 297.0 94.028801 290.0 94.029297 526.0 94.029701 662.0 94.030098 597.0 94.030602 381.0 94.732803 255.0 100.631104 260.0 112.039497 424.0 112.0401 536.0 112.040604 480.0 112.041199 294.0 114.382301 288.0 124.039497 364.0 124.0401 478.0 124.040802 463.0 124.041496 327.0 135.029907 294.0 142.759399 261.0 150.494904 290.0 150.495804 274.0 155.945602 329.0 155.946503 459.0 155.947495 439.0 155.948395 287.0 157.968002 257.0 162.660599 270.0 169.738007 279.0 179.735992 259.0 179.737106 296.0 207.229507 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346366 PEPMASS=539.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 198.106 Da; putative annotation: N/A; putative formula: C7H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346366 SCANS=24827 57.033501 487.0 59.001099 259.0 59.012798 812.0 71.012604 339.0 72.991997 658.0 73.028503 986.0 75.0075 607.0 85.028503 999.0 87.007797 972.0 93.595596 226.0 95.049004 456.0 97.028603 766.0 99.044098 348.0 101.023399 540.0 102.161003 265.0 109.028503 299.0 111.044197 710.0 112.984703 412.0 113.023598 325.0 115.039299 384.0 116.927902 497.0 123.044197 446.0 125.024002 287.0 137.059998 478.0 139.039093 400.0 139.074905 277.0 147.079697 234.0 149.059906 546.0 151.039093 301.0 151.075195 356.0 153.054092 299.0 160.840698 495.0 161.059998 411.0 163.075607 446.0 165.054504 327.0 215.105301 260.0 217.121399 273.0 225.974106 278.0 225.994507 427.0 328.1586 266.0 493.176392 408.0 539.188904 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346367 PEPMASS=185.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 36.0345 Da; putative annotation: N/A; putative formula: C4H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346367 SCANS=24828 56.994701 136.0 56.995098 208.0 56.995499 195.0 56.995899 118.0 59.012402 265.0 59.012798 468.0 59.013302 630.0 59.013699 510.0 59.014099 298.0 59.0145 101.0 60.9921 160.0 60.9925 216.0 60.993 173.0 60.993401 100.0 71.012703 107.0 71.013298 162.0 71.013901 148.0 72.9925 112.0 72.992996 115.0 101.0224 112.0 101.023399 189.0 101.024399 227.0 101.025299 167.0 122.967003 117.0 122.9683 123.0 123.0783 112.0 123.079597 240.0 123.080902 377.0 123.082199 378.0 123.083504 242.0 123.084801 114.0 141.087402 133.0 141.089005 394.0 141.090607 672.0 141.092194 845.0 141.093796 636.0 141.095306 365.0 141.096893 116.0 149.040497 179.0 149.042206 490.0 149.0439 824.0 149.0457 999.0 149.047394 732.0 149.049103 410.0 149.050797 129.0 185.077103 278.0 185.079498 477.0 185.081894 580.0 185.084305 422.0 185.0867 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346368 PEPMASS=275.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 55.031 Da; putative annotation: N/A; putative formula: HN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run24:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346368 SCANS=24829 59.013699 270.0 71.013702 183.0 77.735901 32.0 82.146797 37.0 82.926102 28.0 83.013901 35.0 83.2229 33.0 83.872498 30.0 84.445702 35.0 85.029503 61.0 86.420502 40.0 89.0243 365.0 89.407097 31.0 91.150597 32.0 99.008904 43.0 101.0243 181.0 112.985603 47.0 113.024399 179.0 119.034897 213.0 121.029602 89.0 143.035004 42.0 147.897995 49.0 147.907394 65.0 147.917099 120.0 147.926804 72.0 147.936401 45.0 161.0457 133.0 173.499298 76.0 179.056107 166.0 192.0047 38.0 196.728302 32.0 202.078796 999.0 202.101196 103.0 216.541901 37.0 250.480698 38.0 275.1138 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346369 PEPMASS=217.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 37.9728 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:53:scan:3076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346369 SCANS=24830 71.014099 503.0 72.9935 41.0 73.0298 36.0 81.367302 30.0 82.4338 33.0 83.014397 35.0 84.022202 179.0 85.030197 44.0 87.0093 62.0 89.0252 634.0 101.025497 543.0 106.881798 32.0 113.025902 75.0 119.036102 153.0 127.113503 74.0 131.036606 70.0 137.097305 538.0 143.034897 51.0 146.061203 121.0 147.045197 36.0 152.996201 246.0 155.107407 999.0 168.408707 38.0 174.054199 217.0 176.994904 41.0 179.054703 216.0 216.991196 52.0 217.011505 33.0 217.030304 250.0 217.050598 119.0 217.106995 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346370 PEPMASS=925.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 746.1865 Da; putative annotation: N/A; putative formula: C31H36N6O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346370 SCANS=24831 65.448303 70.0 66.819099 87.0 71.012299 305.0 78.957802 594.0 80.282997 69.0 89.022903 494.0 91.802101 288.0 94.923302 92.0 96.958702 125.0 96.968201 999.0 101.022903 484.0 102.276604 98.0 109.634102 78.0 113.022697 454.0 119.033501 219.0 121.529701 96.0 121.664299 82.0 125.022697 166.0 134.734802 82.0 145.981796 89.0 161.044296 180.0 176.405304 75.0 179.054993 345.0 221.066498 299.0 230.043106 79.0 237.351593 79.0 383.118408 103.0 514.104675 101.0 650.152588 92.0 650.515381 86.0 670.125916 146.0 680.06781 89.0 737.035217 175.0 918.82373 87.0 919.724426 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346371 PEPMASS=459.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H2:scan:80 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346371 SCANS=24832 55.0182 28.0 57.033901 47.0 59.013199 379.0 68.995201 371.0 71.013298 421.0 72.992599 58.0 73.028999 208.0 75.008202 57.0 83.013496 119.0 85.029198 199.0 87.008301 52.0 87.044998 27.0 89.024101 252.0 95.013199 34.0 97.029602 33.0 99.008499 122.0 99.044899 57.0 101.0243 513.0 109.029503 37.0 111.008499 105.0 112.985603 999.0 113.024498 251.0 115.0401 82.0 117.056 42.0 119.035202 55.0 123.0457 26.0 125.024597 63.0 125.097198 28.0 127.076698 31.0 131.035202 35.0 131.071396 79.0 145.050705 88.0 145.087296 40.0 152.011703 77.0 153.019897 67.0 153.056 43.0 155.072098 36.0 159.030304 44.0 165.092102 919.0 173.045898 52.0 175.098206 60.0 187.098099 27.0 199.024994 82.0 215.093796 38.0 217.035904 27.0 233.067902 39.0 327.144897 499.0 327.182007 30.0 370.682007 26.0 459.188293 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346372 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346372 SCANS=24833 57.033501 82.0 58.0051 11.0 73.028397 39.0 81.033203 42.0 83.049202 11.0 87.0075 21.0 96.968803 15.0 113.059502 16.0 115.039101 34.0 116.046799 999.0 131.070297 982.0 143.070099 22.0 148.036301 10.0 159.064896 11.0 214.913803 19.0 224.218506 12.0 232.924393 37.0 233.102707 79.0 233.155106 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346373 PEPMASS=545.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 352.1789 Da; putative annotation: N/A; putative formula: C21H24N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346373 SCANS=24834 71.012299 206.0 71.012802 370.0 71.013397 510.0 71.014 425.0 71.014503 253.0 72.992401 165.0 72.992996 164.0 75.008202 154.0 75.008797 163.0 85.027702 203.0 85.028397 399.0 85.029198 596.0 85.0299 561.0 85.030602 350.0 85.031403 155.0 87.008202 119.0 95.013702 122.0 99.008202 133.0 99.009201 156.0 107.0485 125.0 107.049599 200.0 107.050598 206.0 107.051697 133.0 113.021599 317.0 113.022797 649.0 113.023903 999.0 113.025002 986.0 113.026199 631.0 113.027298 300.0 124.0382 132.0 124.039497 213.0 124.040802 223.0 124.042099 147.0 175.024002 155.0 175.026199 146.0 187.004898 148.0 187.007294 164.0 192.098404 167.0 192.100906 284.0 192.103394 354.0 192.106003 262.0 192.108505 146.0 193.033905 126.0 193.036407 140.0 369.163513 158.0 369.170197 406.0 369.177002 677.0 369.183685 799.0 369.190399 572.0 369.197113 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346374 PEPMASS=384.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 189.129 Da; putative annotation: N/A; putative formula: C9H20NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346374 SCANS=24835 57.033901 65.0 57.034302 63.0 71.012299 141.0 71.012802 253.0 71.013397 338.0 71.014 266.0 71.014503 150.0 72.017097 64.0 72.9925 74.0 72.993103 64.0 75.006897 74.0 75.0075 191.0 75.008102 317.0 75.008797 341.0 75.009399 225.0 75.010002 110.0 79.955803 110.0 79.956497 195.0 79.957199 248.0 79.957802 188.0 79.958504 105.0 85.028397 59.0 85.029099 73.0 85.0299 63.0 87.0075 83.0 87.008301 124.0 87.009003 174.0 87.009804 94.0 96.957001 100.0 96.958 328.0 96.9589 659.0 96.959801 999.0 96.960701 963.0 96.961601 604.0 96.962502 270.0 130.498093 63.0 169.826294 58.0 177.035004 222.0 177.037292 439.0 177.039505 655.0 177.041702 607.0 177.044006 377.0 177.046204 164.0 178.037994 59.0 178.040298 156.0 178.042496 261.0 178.0448 286.0 178.046997 191.0 178.049301 96.0 332.891815 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346375 PEPMASS=231.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 62.9408 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_X:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346375 SCANS=24836 79.956902 81.0 80.9646 17.0 93.034401 13.0 95.952003 34.0 96.9599 152.0 99.925697 22.0 107.050301 213.0 108.045601 190.0 108.053398 34.0 115.920799 27.0 116.928703 15.0 136.932007 23.0 140.960602 20.0 150.019608 19.0 151.0401 999.0 152.034698 833.0 152.917892 17.0 153.019302 21.0 153.037796 46.0 156.9552 28.0 164.9272 24.0 172.991699 43.0 175.941803 24.0 184.950302 103.0 185.949707 13.0 186.930206 35.0 187.007202 84.0 230.996902 391.0 231.992096 319.0 232.119202 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346376 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 300.1005 Da; putative annotation: N/A; putative formula: C10H16N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346376 SCANS=24837 56.609001 158.0 57.033501 176.0 59.012798 484.0 69.0336 180.0 71.012802 442.0 72.991997 508.0 73.028603 892.0 75.007599 347.0 75.506104 163.0 78.984497 168.0 83.0121 165.0 83.049103 259.0 85.028503 320.0 87.007599 376.0 87.044098 179.0 93.033501 225.0 95.049004 267.0 97.028702 429.0 99.007202 197.0 99.044197 347.0 101.023598 189.0 109.028503 333.0 109.065002 182.0 111.0075 201.0 111.0439 221.0 113.0233 486.0 113.059799 192.0 116.663399 171.0 116.927597 187.0 123.044197 327.0 125.023598 197.0 125.872398 216.0 133.065201 183.0 137.059799 331.0 139.039398 179.0 151.074493 165.0 153.054703 178.0 155.0354 223.0 161.059906 181.0 163.075897 233.0 169.655594 169.0 220.354401 590.0 220.380402 251.0 229.084595 286.0 231.103195 176.0 285.148987 211.0 303.1604 216.0 317.101105 204.0 435.165314 336.0 481.172211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346377 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 302.189 Da; putative annotation: N/A; putative formula: C12H26N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_1:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346377 SCANS=24838 57.033699 66.0 59.012901 152.0 69.033699 121.0 71.013 128.0 72.992699 65.0 73.028702 123.0 75.007896 67.0 79.956802 52.0 80.915901 56.0 80.964302 446.0 83.049301 50.0 85.028503 232.0 87.007896 475.0 95.012802 64.0 95.049301 72.0 96.959099 111.0 97.028801 119.0 97.064903 50.0 99.007896 999.0 99.044098 55.0 101.023598 106.0 109.028702 72.0 109.064796 50.0 111.008003 68.0 111.0438 78.0 112.984703 105.0 113.023598 248.0 116.927902 71.0 123.007599 51.0 123.044197 49.0 124.0065 792.0 125.023201 49.0 125.059799 53.0 126.903999 76.0 129.018494 63.0 135.044693 58.0 137.060196 50.0 139.075394 81.0 141.0186 450.0 151.0392 77.0 151.075699 64.0 153.055206 60.0 159.029602 159.0 163.076401 87.0 165.054901 53.0 165.0914 52.0 222.603302 96.0 319.191895 212.0 479.121704 209.0 479.207794 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346378 PEPMASS=547.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 384.1276 Da; putative annotation: N/A; putative formula: C15H28O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF74_NEG:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346378 SCANS=24839 56.596802 36.0 60.086201 35.0 71.013397 293.0 73.028801 61.0 83.535004 40.0 85.028999 87.0 87.534897 40.0 89.024101 804.0 92.051804 40.0 97.867401 54.0 101.023804 179.0 103.039398 145.0 104.4496 42.0 108.049797 39.0 110.061096 39.0 117.775597 42.0 119.034203 122.0 127.039299 147.0 129.271606 43.0 145.050003 276.0 154.393707 37.0 163.060699 940.0 164.200699 41.0 191.486893 40.0 192.709396 45.0 247.081802 999.0 252.278397 43.0 297.95929 40.0 307.100494 48.0 322.956299 41.0 415.968506 46.0 495.446503 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346379 PEPMASS=293.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 111.0314 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346379 SCANS=24840 59.013901 75.0 68.995201 40.0 72.009903 41.0 103.055397 99.0 109.038696 382.0 122.048401 54.0 127.052002 275.0 128.0345 221.0 147.041306 325.0 164.070801 999.0 231.112198 371.0 275.104614 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346380 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 228.1521 Da; putative annotation: N/A; putative formula: C13H24OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_012:scan:3615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346380 SCANS=24841 57.033501 856.0 59.012798 999.0 71.049301 398.0 72.992302 300.0 73.028198 554.0 83.048599 262.0 85.028503 313.0 87.007202 480.0 87.043404 222.0 96.958702 287.0 97.027901 235.0 97.064201 191.0 99.043999 226.0 107.048897 209.0 109.064598 237.0 111.044601 218.0 113.023003 272.0 123.079903 251.0 123.713799 187.0 125.024101 221.0 125.0588 213.0 127.038002 207.0 135.080704 204.0 137.059204 208.0 149.095596 367.0 151.077698 196.0 161.096802 243.0 165.088303 240.0 167.072205 154.0 179.072906 205.0 189.129303 221.0 215.143204 209.0 245.155807 274.0 273.186493 259.0 285.138306 169.0 299.162598 200.0 317.189789 199.0 361.191711 263.0 405.177185 498.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346381 PEPMASS=350.861 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 155.8096 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:3591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346381 SCANS=24842 55.3311 13.0 58.0284 27.0 59.012402 143.0 61.986698 24.0 64.585297 15.0 67.254799 13.0 72.319099 12.0 74.0233 126.0 94.979202 16.0 96.958702 35.0 99.055 168.0 100.002602 16.0 110.302399 13.0 116.9272 903.0 117.927399 319.0 118.925003 128.0 119.015602 334.0 119.023499 26.0 131.044098 13.0 143.045105 629.0 158.8918 66.0 159.892105 14.0 175.017105 90.0 175.042496 66.0 177.033096 999.0 177.901199 19.0 195.904999 18.0 196.993698 30.0 204.988205 58.0 224.9953 102.0 237.869202 88.0 238.869507 29.0 245.096207 31.0 255.880295 172.0 256.881104 124.0 275.107605 215.0 298.8508 19.0 333.8508 21.0 334.848694 24.0 335.076904 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346382 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346382 SCANS=24843 57.033699 359.0 59.012798 732.0 69.0336 224.0 71.013 446.0 71.0494 245.0 72.992203 886.0 73.028397 975.0 75.007896 657.0 83.0494 304.0 85.028702 335.0 87.007896 438.0 87.044098 401.0 95.049202 398.0 97.028503 561.0 97.064903 222.0 99.007797 341.0 99.044403 314.0 101.023697 375.0 107.049202 462.0 109.065102 387.0 111.044197 497.0 113.023598 480.0 121.065002 349.0 123.044403 445.0 125.023499 411.0 125.059998 314.0 127.0392 256.0 135.080399 252.0 137.059799 327.0 139.075104 238.0 141.054596 221.0 147.080704 264.0 149.059692 273.0 151.076004 358.0 153.055206 369.0 161.060699 264.0 165.054901 287.0 167.070694 333.0 177.091797 358.0 191.106995 239.0 193.086395 338.0 203.1082 219.0 220.377304 995.0 221.0811 222.0 223.097305 275.0 237.113907 242.0 265.106689 230.0 337.130005 253.0 341.123108 293.0 373.1521 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346383 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 366.1168 Da; putative annotation: N/A; putative formula: C17H23N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346383 SCANS=24844 71.011299 103.0 71.011902 185.0 71.012497 253.0 71.013 209.0 71.013603 123.0 85.027901 94.0 89.021599 190.0 89.0224 324.0 89.023201 411.0 89.024002 314.0 89.024803 181.0 101.023003 93.0 113.019501 101.0 113.020599 353.0 113.021698 679.0 113.022903 999.0 113.024002 912.0 113.0252 564.0 113.026299 244.0 119.031799 100.0 119.032997 163.0 119.034203 176.0 119.0355 118.0 139.037704 128.0 139.0392 152.0 139.040802 109.0 143.034607 85.0 157.044907 103.0 157.046799 215.0 157.048706 333.0 157.050507 327.0 157.052399 210.0 157.054306 101.0 161.039902 185.0 161.041901 376.0 161.043793 574.0 161.045807 548.0 161.047699 345.0 161.049606 156.0 179.049896 100.0 179.0522 195.0 179.054504 287.0 179.056702 256.0 179.059006 157.0 499.143402 218.0 499.153992 404.0 499.164612 574.0 499.175201 501.0 499.185699 305.0 499.196289 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346384 PEPMASS=496.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 303.1845 Da; putative annotation: N/A; putative formula: C19H21N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346384 SCANS=24845 59.012402 140.0 68.9944 178.0 68.994904 137.0 71.012398 163.0 72.9907 163.0 72.991302 269.0 72.991898 317.0 72.9925 226.0 75.0065 232.0 75.007103 360.0 75.007698 364.0 75.008301 234.0 85.028099 172.0 85.028801 151.0 89.0224 151.0 89.023201 189.0 89.024002 141.0 101.057701 299.0 101.058701 504.0 101.059601 622.0 101.0606 460.0 101.0616 258.0 103.000999 150.0 103.001999 232.0 103.002998 230.0 103.003998 147.0 112.981903 404.0 112.983101 725.0 112.9842 999.0 112.985298 834.0 112.986504 499.0 112.987602 187.0 113.020699 218.0 113.021797 401.0 113.022903 570.0 113.024101 498.0 113.0252 302.0 193.029297 184.0 193.031799 328.0 193.034393 449.0 193.036896 370.0 193.039398 220.0 394.149109 156.0 394.156494 136.0 496.195007 330.0 496.205505 615.0 496.215912 885.0 496.22641 792.0 496.236908 490.0 496.247406 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346385 PEPMASS=471.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 292.0232 Da; putative annotation: N/A; putative formula: C14H4N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:6804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346385 SCANS=24846 51.5485 135.0 51.7257 138.0 54.876499 148.0 57.599998 121.0 59.013 629.0 59.2593 134.0 60.8993 148.0 70.2742 161.0 71.0131 355.0 85.665802 149.0 89.023903 911.0 91.912498 173.0 98.000702 199.0 98.685699 162.0 101.0242 617.0 109.029297 195.0 113.0243 350.0 119.034798 276.0 123.008499 191.0 125.024399 765.0 131.034805 211.0 136.671097 163.0 140.889801 179.0 152.011398 667.0 153.019302 214.0 153.055695 254.0 157.876495 186.0 163.004105 202.0 169.014206 625.0 176.1008 195.0 179.056198 337.0 207.094299 180.0 209.008698 221.0 233.009399 591.0 234.012802 216.0 246.808807 182.0 256.205414 185.0 265.035309 999.0 266.039612 228.0 275.019806 227.0 291.014404 377.0 299.383514 170.0 300.998505 528.0 347.885895 196.0 380.202515 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346386 PEPMASS=847.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 656.3822 Da; putative annotation: N/A; putative formula: C40H52N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:3413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346386 SCANS=24847 59.0121 560.0 59.556198 78.0 66.906799 999.0 71.0121 353.0 75.551804 80.0 75.927101 73.0 85.027901 152.0 87.238503 78.0 89.022797 457.0 97.782303 68.0 98.278999 79.0 101.023003 187.0 103.181099 79.0 106.275597 82.0 107.134102 76.0 113.023003 356.0 125.023399 115.0 146.060303 126.0 150.041199 116.0 161.942093 75.0 178.072693 103.0 188.860504 81.0 191.055603 845.0 194.066803 85.0 197.695007 82.0 229.666199 92.0 237.580902 72.0 253.2173 723.0 254.093307 77.0 323.162201 384.0 358.29541 90.0 398.676514 95.0 426.292694 82.0 470.135193 91.0 471.110199 76.0 482.911011 79.0 532.457214 77.0 709.320984 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346387 PEPMASS=281.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 171.9552 Da; putative annotation: N/A; putative formula: C8N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB15_B_Pseudomonas_sp_URHB0015______Run73:scan:8112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346387 SCANS=24848 68.778999 609.0 70.493103 573.0 81.103699 680.0 83.497704 670.0 103.385498 755.0 110.032799 756.0 130.598495 739.0 177.059906 733.0 215.909805 693.0 237.992798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346388 PEPMASS=248.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346388 SCANS=24849 75.008698 53.0 76.0121 15.0 88.456398 14.0 107.2808 13.0 111.081703 23.0 112.0849 56.0 138.000595 12.0 152.373001 12.0 152.413696 14.0 161.520004 13.0 168.994797 13.0 169.759506 11.0 173.072998 13.0 173.082504 56.0 174.085907 110.0 177.074097 13.0 199.219803 12.0 202.078705 999.0 203.082108 156.0 215.837006 11.0 221.487793 12.0 248.121094 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346389 PEPMASS=236.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 58.0543 Da; putative annotation: N/A; putative formula: C2H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_23b_NEG:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346389 SCANS=24850 57.0336 31.0 59.025299 16.0 59.2533 10.0 78.958199 11.0 79.956398 19.0 85.028503 25.0 96.958801 17.0 103.919098 21.0 110.662102 10.0 138.018906 42.0 148.052597 12.0 177.0914 264.0 177.108902 15.0 178.013107 14.0 178.050293 999.0 179.058304 12.0 184.503006 30.0 184.999603 59.0 185.501694 27.0 185.999405 19.0 190.100098 16.0 192.115295 461.0 192.146301 28.0 207.052002 13.0 211.047607 14.0 217.086807 19.0 218.095993 123.0 219.521896 13.0 220.334305 18.0 220.360596 37.0 224.950394 11.0 235.539703 39.0 236.002808 11.0 236.037704 24.0 236.1035 739.0 236.171005 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346390 PEPMASS=433.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6602:scan:4298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346390 SCANS=24851 53.616501 62.0 59.013302 142.0 61.029999 68.0 69.052597 60.0 71.431999 67.0 72.992798 135.0 77.495796 67.0 79.9571 110.0 80.964897 178.0 84.978897 68.0 85.029297 65.0 87.008698 138.0 89.136902 62.0 91.173798 62.0 96.959999 164.0 109.029602 79.0 115.920898 154.0 116.928398 180.0 126.904999 103.0 132.536499 70.0 138.937393 73.0 153.055695 77.0 161.096497 59.0 166.889404 62.0 166.926895 75.0 189.055405 80.0 190.565094 73.0 196.961899 69.0 207.848404 197.0 256.981506 242.0 296.5513 75.0 329.102692 276.0 336.233398 74.0 341.10199 148.0 343.118591 999.0 344.127197 155.0 355.115906 85.0 357.134186 81.0 359.114502 433.0 359.149292 259.0 365.160492 97.0 373.1297 70.0 374.137695 347.0 389.128815 76.0 389.158813 90.0 415.049988 74.0 432.988312 102.0 433.116486 184.0 433.151489 867.0 433.187988 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346391 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H12:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346391 SCANS=24852 55.308498 81.0 57.033901 143.0 58.678398 75.0 59.013199 782.0 66.025803 98.0 67.059303 87.0 71.049797 151.0 71.365402 90.0 73.029198 156.0 74.320801 76.0 74.894203 87.0 83.050102 185.0 83.5784 93.0 84.6744 104.0 85.029297 194.0 87.044899 206.0 89.689003 85.0 93.370499 103.0 97.065697 209.0 99.044701 200.0 109.066399 129.0 111.045502 89.0 115.040199 377.0 116.087196 88.0 125.061203 284.0 128.894196 93.0 137.365494 88.0 153.092102 119.0 155.108093 103.0 159.065903 122.0 163.113495 151.0 181.124603 124.0 191.322906 104.0 198.898193 96.0 225.149002 152.0 227.128403 133.0 243.126495 116.0 258.8396 103.0 287.149902 999.0 287.56311 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346392 PEPMASS=493.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 324.1016 Da; putative annotation: N/A; putative formula: C13H12N10O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_RE11_01_8385:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346392 SCANS=24853 123.046997 999.0 137.027603 375.0 151.034195 205.0 167.071198 147.0 179.030304 136.0 281.06601 171.0 355.106598 216.0 385.012787 96.0 493.140808 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346393 PEPMASS=337.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 172.054 Da; putative annotation: N/A; putative formula: C4H8N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346393 SCANS=24854 50.1269 45.0 57.033298 80.0 57.974098 49.0 59.012501 58.0 67.974197 43.0 71.012497 53.0 78.958 48.0 85.028099 220.0 101.023102 206.0 103.891197 44.0 129.017807 395.0 147.028793 319.0 163.753403 43.0 337.093994 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346394 PEPMASS=273.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 44.0317 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346394 SCANS=24855 85.0298 119.0 88.042503 81.0 95.012703 84.0 97.028397 339.0 101.0728 86.0 115.079201 92.0 123.083 191.0 127.0429 388.0 142.104797 205.0 151.041504 475.0 185.050797 468.0 193.062103 119.0 200.136505 122.0 211.061005 999.0 229.029404 390.0 273.040894 284.0 273.054688 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346395 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Anhydrobrazilic Acid (delta mass: 70.0043 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346395 SCANS=24856 115.052399 35.0 117.031998 14.0 131.055099 23.0 133.028702 403.0 141.035202 16.0 143.045303 71.0 145.0289 40.0 158.036407 54.0 159.0457 207.0 171.039795 52.0 182.043198 13.0 184.949799 18.0 187.038406 211.0 188.0466 153.0 197.020401 41.0 198.034103 124.0 199.037292 65.0 214.027496 38.0 215.034805 546.0 216.042206 778.0 226.030807 168.0 227.035797 502.0 231.068207 249.0 243.029297 413.0 244.037506 999.0 259.060211 312.0 288.029114 217.0 303.053192 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346396 PEPMASS=307.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 114.0794 Da; putative annotation: N/A; putative formula: C5H10N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346396 SCANS=24857 52.0186 30.0 58.005699 28.0 58.029202 138.0 59.013199 369.0 66.034302 55.0 68.050102 326.0 69.562202 27.0 70.029404 154.0 71.013298 260.0 73.029198 68.0 74.459198 31.0 74.9618 48.0 76.327499 29.0 82.029503 712.0 84.045303 374.0 86.0242 43.0 86.060898 105.0 88.040199 64.0 89.024498 74.0 92.042198 42.0 98.510101 32.0 100.040604 79.0 101.021797 159.0 112.031799 197.0 113.063599 223.0 125.0569 103.0 125.547897 32.0 128.019806 46.0 130.036499 443.0 130.045593 39.0 143.032593 48.0 143.069107 307.0 145.048294 325.0 170.033905 106.0 180.076996 408.0 187.062698 999.0 187.079407 71.0 188.000198 197.0 241.411606 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346397 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 36.1854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:6012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346397 SCANS=24858 53.1898 289.0 59.013199 596.0 71.013298 655.0 73.029198 620.0 78.365898 401.0 85.029297 560.0 87.2267 376.0 101.0243 999.0 109.141296 388.0 127.111298 374.0 137.784897 392.0 284.829895 353.0 288.247986 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346398 PEPMASS=367.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 25.9587 Da; putative annotation: N/A; putative formula: C6H10N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_071:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346398 SCANS=24859 57.0341 592.0 59.013599 999.0 65.538902 252.0 71.013199 437.0 72.992897 555.0 75.0084 391.0 83.049797 484.0 85.028801 607.0 87.008301 654.0 94.974899 243.0 97.028999 463.0 101.026001 287.0 108.3274 312.0 111.044998 341.0 119.033096 371.0 137.061905 317.0 147.080505 553.0 154.663406 290.0 161.099304 317.0 173.097397 702.0 191.109299 539.0 217.085007 577.0 217.128006 413.0 279.125488 379.0 323.090912 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346399 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346399 SCANS=24860 59.012501 536.0 65.0383 86.0 67.017502 152.0 68.996803 226.0 69.033203 175.0 70.487 132.0 71.012497 418.0 71.048897 74.0 73.028198 129.0 81.033096 94.0 83.048798 277.0 85.028099 113.0 93.032997 118.0 95.012497 72.0 95.048897 379.0 97.028099 547.0 97.064903 112.0 101.023003 140.0 107.048798 182.0 109.027901 185.0 109.064301 113.0 111.007401 339.0 111.043701 258.0 113.022903 72.0 115.0383 80.0 121.064301 92.0 123.043503 123.0 125.059196 140.0 127.038399 163.0 127.075203 79.0 135.043701 89.0 137.022995 90.0 137.059204 157.0 139.038193 262.0 153.054398 135.0 153.090805 211.0 155.070007 71.0 165.054703 124.0 171.028503 732.0 179.069504 96.0 183.065201 134.0 197.080795 182.0 199.060196 282.0 215.018997 514.0 215.091293 142.0 227.055298 164.0 241.070602 203.0 259.009399 125.0 259.081696 999.0 259.118286 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346400 PEPMASS=245.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 52.0309 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346400 SCANS=24861 59.0126 168.0 61.077801 57.0 61.366901 65.0 69.033302 217.0 69.684303 55.0 71.012299 137.0 72.991898 124.0 73.028 60.0 74.933197 59.0 79.9562 79.0 81.033401 84.0 83.012497 141.0 83.048897 229.0 85.028198 150.0 85.064796 71.0 89.509598 54.0 93.033501 192.0 95.012398 62.0 95.048897 295.0 97.028198 177.0 97.064796 95.0 97.766602 57.0 99.007599 99.0 106.313904 67.0 109.028198 173.0 109.064201 137.0 111.007301 92.0 111.043701 214.0 113.023201 178.0 113.059601 146.0 121.064499 89.0 125.022797 107.0 125.059097 74.0 127.038498 56.0 139.038696 999.0 139.074905 233.0 141.017593 71.0 153.054199 220.0 165.018204 75.0 183.029099 62.0 183.065506 74.0 183.152695 69.0 199.059692 78.0 201.039398 95.0 201.075302 136.0 203.102203 59.0 215.055298 139.0 227.056 148.0 245.029404 417.0 245.066406 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346401 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 108.0579 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_2:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346401 SCANS=24862 57.0336 276.0 59.012798 566.0 71.012802 297.0 72.991997 287.0 73.028603 310.0 75.007797 140.0 80.964104 215.0 83.049103 166.0 85.028603 464.0 87.007896 271.0 87.044502 199.0 95.049698 148.0 97.028503 386.0 99.044296 317.0 101.023499 426.0 109.064796 166.0 111.044502 274.0 123.044701 353.0 123.080902 143.0 125.034798 185.0 125.060402 408.0 127.039398 209.0 135.044907 242.0 135.080994 220.0 137.059998 258.0 139.039703 278.0 139.075195 255.0 141.054901 144.0 149.023804 314.0 149.060104 193.0 151.076202 281.0 153.055405 241.0 153.091797 186.0 155.070297 151.0 161.096207 139.0 163.076797 144.0 165.055099 163.0 165.091995 207.0 179.070602 216.0 179.106506 199.0 205.085907 208.0 207.065903 339.0 221.891602 332.0 223.098099 270.0 241.108994 268.0 241.136398 398.0 267.086395 216.0 284.959198 210.0 285.098785 999.0 285.129486 897.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346402 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 276.1111 Da; putative annotation: Glu-Phe; putative formula: C14H16N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346402 SCANS=24863 63.249802 17.0 92.064697 16.0 109.040199 10.0 125.512398 10.0 127.0513 165.0 128.035294 989.0 128.042603 19.0 147.044601 17.0 158.082397 20.0 161.078094 11.0 164.071396 79.0 214.087906 47.0 231.1138 32.0 239.067596 95.0 245.588394 13.0 249.124496 14.0 264.456696 11.0 270.759003 11.0 273.088409 17.0 274.11969 16.0 275.07959 13.0 275.103912 999.0 280.965088 13.0 292.132294 19.0 293.115204 58.0 347.908997 11.0 422.169006 13.0 518.40802 15.0 551.215088 63.0 569.226318 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346403 PEPMASS=379.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 38.064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_20_HILICneg:scan:11846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346403 SCANS=24864 44.705601 201.0 50.5154 203.0 59.014 299.0 60.278599 196.0 71.014503 198.0 89.024696 429.0 113.025002 606.0 161.045898 336.0 173.654205 204.0 179.056793 396.0 181.073105 494.0 187.109207 616.0 212.121399 216.0 217.027206 204.0 217.120804 296.0 289.140594 999.0 331.140198 210.0 338.986389 226.0 341.110199 618.0 379.005188 193.0 379.086212 976.0 379.165894 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346404 PEPMASS=270.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 107.0008 Da; putative annotation: N/A; putative formula: C5HNO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346404 SCANS=24865 54.002399 62.0 59.012798 999.0 60.0163 214.0 60.164001 66.0 71.012802 74.0 78.901901 63.0 88.039597 61.0 88.709099 54.0 89.023598 507.0 90.026604 169.0 92.076202 58.0 99.007401 70.0 101.023598 161.0 102.026802 69.0 108.774696 69.0 110.023804 121.0 110.855598 56.0 112.0401 69.0 117.018501 137.0 128.034607 255.0 132.038895 68.0 140.034103 91.0 154.050095 114.0 156.029495 136.0 163.061005 588.0 164.063293 894.0 167.045502 704.0 180.063507 69.0 182.082001 254.0 208.061295 85.0 224.086304 130.0 226.071594 139.0 270.059113 490.0 270.1091 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346405 PEPMASS=370.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 208.0855 Da; putative annotation: N/A; putative formula: C11H8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:19_b2t2_wt:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346405 SCANS=24866 59.5005 132.0 70.577599 120.0 92.862396 124.0 102.3424 132.0 137.1073 157.0 160.051193 685.0 161.058807 999.0 162.067001 247.0 175.564697 132.0 286.835999 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346406 PEPMASS=351.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:2818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346406 SCANS=24867 57.034 970.0 59.013302 999.0 69.034103 173.0 71.013603 168.0 71.049599 309.0 72.992599 343.0 73.028999 462.0 78.918297 343.0 80.916298 444.0 80.9645 157.0 83.049698 274.0 85.0289 333.0 87.008202 477.0 87.0448 183.0 95.049599 262.0 96.959702 244.0 97.029099 159.0 97.0653 244.0 99.0448 221.0 109.0653 263.0 111.044601 188.0 113.024101 176.0 119.086197 253.0 121.065201 221.0 123.0811 202.0 125.060204 349.0 135.0811 215.0 137.096497 292.0 149.097198 159.0 161.097397 154.0 163.076508 156.0 175.1129 235.0 177.128601 173.0 187.112503 176.0 189.128006 177.0 191.107498 228.0 201.128799 185.0 201.165405 169.0 203.143997 255.0 205.123703 214.0 217.159302 152.0 219.139099 397.0 219.175797 328.0 245.154694 525.0 263.129303 199.0 263.165588 470.0 289.145111 172.0 307.155792 348.0 351.145813 329.0 351.18631 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346407 PEPMASS=605.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 442.2575 Da; putative annotation: N/A; putative formula: C24H42O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E3_13:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346407 SCANS=24868 57.0494 69.0 59.010601 91.0 59.013199 999.0 61.028801 404.0 63.8396 67.0 71.013397 146.0 73.028801 172.0 77.507103 65.0 77.511703 88.0 81.034103 82.0 94.601196 95.0 97.029198 175.0 105.055702 535.0 109.029404 493.0 112.010902 70.0 115.040298 110.0 132.753494 73.0 145.050705 218.0 145.061798 78.0 149.081604 86.0 205.856293 85.0 207.838196 84.0 277.128204 113.0 281.160309 136.0 395.627502 99.0 453.235596 88.0 497.259888 139.0 548.413818 96.0 585.306519 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346408 PEPMASS=428.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 267.0033 Da; putative annotation: N/A; putative formula: C12H5N5O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:7694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346408 SCANS=24869 59.013199 218.0 71.013298 250.0 73.028999 96.0 75.008301 70.0 85.029099 155.0 89.024101 217.0 95.013702 110.0 99.008598 78.0 101.0243 415.0 113.024498 176.0 119.035301 55.0 123.008797 270.0 124.016701 50.0 125.024399 396.0 131.034897 495.0 161.045502 205.0 163.003693 54.0 166.998703 74.0 169.014206 877.0 170.0177 61.0 173.045395 79.0 175.040604 94.0 179.056396 53.0 201.113495 52.0 203.107697 815.0 209.009399 137.0 217.014099 53.0 219.029694 58.0 221.118393 51.0 229.014496 59.0 231.030396 53.0 247.024902 61.0 249.040695 114.0 249.134293 999.0 250.137894 188.0 257.010193 87.0 274.011688 55.0 275.019714 284.0 275.991486 61.0 287.020294 62.0 291.014801 84.0 300.998901 459.0 302.002197 84.0 336.030212 178.0 374.028992 72.0 381.176697 128.0 390.041412 80.0 412.035706 199.0 412.537292 84.0 413.039703 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346409 PEPMASS=441.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 264.1002 Da; putative annotation: N/A; putative formula: C15H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346409 SCANS=24870 57.0336 341.0 59.012901 707.0 71.012802 257.0 72.992203 551.0 73.028503 999.0 75.007797 316.0 78.958 319.0 85.028503 339.0 87.007896 591.0 87.044197 275.0 95.0495 256.0 97.028503 395.0 99.007599 345.0 107.0494 322.0 111.044098 290.0 113.023598 255.0 121.065002 290.0 123.044403 328.0 125.023499 321.0 125.059898 260.0 137.060196 350.0 149.060501 302.0 151.075699 271.0 163.076096 287.0 173.096497 300.0 175.076202 340.0 177.091904 331.0 179.070999 316.0 189.091507 456.0 191.070694 285.0 191.108597 254.0 201.092102 304.0 203.107193 343.0 205.086807 258.0 217.085999 347.0 217.122498 256.0 219.017593 745.0 233.080307 255.0 233.118301 323.0 245.118301 299.0 247.097504 277.0 259.132996 245.0 261.113312 323.0 263.093811 268.0 303.122314 252.0 303.156189 246.0 365.122101 250.0 397.149109 383.0 441.127289 552.0 441.191895 831.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346410 PEPMASS=386.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutathione, reduced (delta mass: 79.9596 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346410 SCANS=24871 128.035904 817.0 143.046799 152.0 160.007401 401.0 179.050903 722.0 272.087494 419.0 304.068695 332.0 306.081512 999.0 386.0289 436.0 386.041687 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346411 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 162.1772 Da; putative annotation: N/A; putative formula: C13H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346411 SCANS=24872 50.3587 84.0 59.013 477.0 64.812599 97.0 66.281403 85.0 67.218697 103.0 68.762802 104.0 72.917099 103.0 73.680199 97.0 74.607101 96.0 78.398804 114.0 82.953499 95.0 89.764397 105.0 97.065697 107.0 100.797699 108.0 140.6492 119.0 143.587799 131.0 148.956696 129.0 171.102798 215.0 173.045807 127.0 180.609406 116.0 191.056 999.0 233.191406 300.0 265.951508 117.0 279.195587 133.0 307.190796 126.0 353.233795 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346412 PEPMASS=248.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 25.979 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep3:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346412 SCANS=24873 58.029301 188.0 59.013302 334.0 70.029297 68.0 71.013298 999.0 72.9925 96.0 73.0289 76.0 75.008102 282.0 80.9646 92.0 82.029198 103.0 84.044701 98.0 85.028603 131.0 86.000298 95.0 87.008003 149.0 88.039803 46.0 94.029099 62.0 95.013 418.0 98.060303 55.0 99.007896 94.0 100.039497 873.0 101.023499 211.0 108.044701 228.0 110.024002 84.0 112.039497 282.0 114.055298 135.0 124.039703 76.0 126.055298 186.0 128.034607 143.0 136.039703 543.0 140.0345 117.0 142.0504 70.0 144.065903 80.0 154.050293 107.0 160.076202 67.0 166.0504 44.0 176.091904 129.0 178.269501 64.0 178.278595 70.0 186.076004 127.0 202.071198 42.0 204.065796 59.0 204.076706 58.0 204.086502 358.0 204.101807 66.0 216.086105 65.0 218.102203 51.0 248.021896 45.0 248.054901 56.0 248.075897 707.0 248.112701 161.0 248.127106 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346413 PEPMASS=815.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 446.0406 Da; putative annotation: N/A; putative formula: C10H14N4O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346413 SCANS=24874 50.688702 12.0 57.6464 12.0 59.014099 31.0 71.014 18.0 72.9935 54.0 73.0299 96.0 73.986603 13.0 78.125504 13.0 85.0298 92.0 87.009102 341.0 95.013802 13.0 96.960503 999.0 101.024803 35.0 103.040604 25.0 110.976196 243.0 113.025002 146.0 115.004204 98.0 129.020294 19.0 131.035599 184.0 147.5793 13.0 157.014999 132.0 158.919205 12.0 165.487106 12.0 175.005905 16.0 175.011597 13.0 175.025497 612.0 178.122803 14.0 193.036102 151.0 200.503204 14.0 217.037292 33.0 237.757095 14.0 273.027588 14.0 291.036591 21.0 307.069611 23.0 333.048615 17.0 351.058014 308.0 467.071411 14.0 527.091003 245.0 597.132812 17.0 699.165527 22.0 703.120605 186.0 717.169128 35.0 771.186096 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346414 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:8141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346414 SCANS=24875 50.427399 156.0 51.0275 147.0 56.8284 141.0 57.7785 182.0 61.3871 149.0 62.9091 148.0 71.013199 205.0 74.176903 173.0 75.140602 166.0 91.912201 258.0 91.914803 401.0 93.641602 165.0 97.956497 173.0 107.000504 174.0 107.128304 164.0 107.894798 218.0 109.029404 999.0 109.858002 168.0 121.029297 414.0 125.446899 171.0 129.316895 188.0 137.024399 266.0 141.052902 158.0 141.669693 166.0 143.867294 180.0 152.080093 229.0 155.611099 194.0 161.061493 172.0 162.032196 178.0 163.2939 211.0 166.944107 168.0 169.014099 219.0 170.182297 179.0 174.956696 178.0 181.787292 165.0 184.954102 164.0 187.039795 227.0 189.055801 212.0 191.035004 649.0 205.086807 428.0 214.825104 223.0 223.061798 252.0 258.633301 215.0 321.075989 223.0 327.124298 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346415 PEPMASS=421.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 52.0226 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346415 SCANS=24876 59.012798 999.0 67.5466 249.0 69.033401 309.0 71.012802 396.0 72.992104 844.0 73.028503 256.0 75.008003 253.0 78.1493 243.0 85.028503 451.0 87.007797 858.0 94.129898 285.0 95.049202 236.0 96.959099 303.0 98.023697 244.0 99.007896 268.0 100.039398 412.0 101.023598 319.0 103.072502 226.0 107.049301 240.0 109.065201 278.0 110.023804 456.0 111.044296 246.0 112.039597 371.0 113.023499 267.0 116.927803 402.0 122.059998 268.0 123.044502 310.0 125.023399 245.0 125.059898 254.0 132.391098 242.0 137.060104 243.0 149.096603 260.0 151.0755 266.0 154.050598 220.0 161.096497 307.0 163.039093 311.0 187.1129 363.0 191.071701 223.0 201.0914 249.0 205.122498 401.0 209.702103 688.0 222.076996 249.0 229.123199 385.0 230.118607 343.0 260.932495 237.0 273.114105 391.0 303.513092 229.0 335.11319 514.0 379.104614 373.0 379.139313 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346416 PEPMASS=553.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 360.0827 Da; putative annotation: N/A; putative formula: C15H16N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346416 SCANS=24877 57.908798 109.0 59.013 362.0 59.868301 102.0 71.013 355.0 72.359398 110.0 85.028503 209.0 89.023499 473.0 96.959099 999.0 98.937202 112.0 101.023499 443.0 113.023598 570.0 119.034302 234.0 193.072098 387.0 199.698395 103.0 203.561203 96.0 217.627304 245.0 217.652298 750.0 289.095612 131.0 289.420013 135.0 303.152008 192.0 355.125793 513.0 473.07309 102.0 507.610504 113.0 517.177002 936.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346417 PEPMASS=465.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 272.1773 Da; putative annotation: N/A; putative formula: C18H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346417 SCANS=24878 71.012299 163.0 72.9916 125.0 75.007301 549.0 82.952599 64.0 83.012299 20.0 84.9496 12.0 85.028 399.0 87.007202 116.0 89.023102 18.0 95.012398 72.0 99.007301 97.0 103.002296 30.0 111.0075 40.0 113.023003 386.0 115.002296 46.0 116.010201 83.0 117.017899 35.0 125.095703 41.0 129.018097 38.0 139.002502 25.0 141.127197 67.0 145.064499 34.0 153.126801 11.0 157.012894 60.0 175.023804 82.0 271.1698 39.0 273.186493 46.0 289.180786 952.0 347.185791 14.0 403.213013 46.0 447.202301 45.0 465.212311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346418 PEPMASS=274.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 111.0569 Da; putative annotation: N/A; putative formula: C3H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:5002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346418 SCANS=24879 51.176399 15.0 58.028301 16.0 58.947201 17.0 59.012299 551.0 59.015701 30.0 61.986698 23.0 66.126198 19.0 71.012299 75.0 71.691399 18.0 72.213097 21.0 74.023201 123.0 78.957603 31.0 79.867203 18.0 84.0438 22.0 86.5765 17.0 87.054802 253.0 89.022697 183.0 89.923897 20.0 90.931503 31.0 96.967697 36.0 99.054703 30.0 101.022697 317.0 101.070297 237.0 106.927299 22.0 110.973801 47.0 114.544502 21.0 116.048698 76.0 116.918198 19.0 116.926804 292.0 119.033302 297.0 127.049599 56.0 134.997803 22.0 142.064194 23.0 145.059998 819.0 149.485794 19.0 150.946701 36.0 163.169601 18.0 177.901505 44.0 181.894897 65.0 192.957001 277.0 193.0336 26.0 203.080399 80.0 213.074997 18.0 214.894608 58.0 223.134705 31.0 227.066605 25.0 230.128204 89.0 238.944504 46.0 274.022614 60.0 274.117889 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346419 PEPMASS=299.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:4055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346419 SCANS=24880 50.008999 52.0 50.064301 66.0 51.638599 58.0 56.1763 58.0 57.0285 53.0 60.343498 54.0 60.376499 56.0 79.956001 274.0 80.963699 104.0 81.035202 64.0 90.5998 66.0 93.062103 69.0 147.807205 73.0 153.481094 68.0 160.051498 96.0 175.075699 652.0 191.070099 77.0 201.055695 75.0 204.042603 265.0 219.066498 999.0 219.085098 106.0 219.102295 78.0 292.161285 79.0 299.023407 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346420 PEPMASS=597.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 255.9011 Da; putative annotation: N/A; putative formula: C6H8O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346420 SCANS=24881 59.012501 631.0 61.9869 13.0 71.012398 30.0 89.022903 69.0 101.0196 12.0 101.023102 398.0 115.038696 40.0 119.033501 38.0 143.033997 23.0 152.988907 12.0 152.994293 170.0 161.0448 29.0 179.055603 83.0 180.989304 22.0 196.037094 13.0 224.068207 33.0 237.221802 48.0 254.248505 28.0 255.231995 145.0 256.236511 10.0 263.238007 44.0 271.210785 154.0 279.232086 15.0 280.264191 149.0 281.248199 329.0 282.252899 227.0 283.266602 123.0 284.267212 30.0 296.260101 15.0 297.278595 461.0 298.283386 65.0 312.297913 13.0 341.10849 355.0 358.241302 13.0 417.240387 31.0 480.306702 47.0 504.475708 34.0 506.491089 56.0 522.353516 368.0 523.357971 56.0 536.506287 999.0 537.510376 79.0 597.119812 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346421 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 253.1103 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_B9:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346421 SCANS=24882 59.013 521.0 67.798599 402.0 71.0131 493.0 79.025803 408.0 89.024002 999.0 119.035103 398.0 290.916412 509.0 341.100586 525.0 371.150391 943.0 573.986816 458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346422 PEPMASS=399.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 236.1777 Da; putative annotation: N/A; putative formula: C15H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346422 SCANS=24883 57.033501 468.0 59.012798 999.0 69.033501 198.0 71.012802 229.0 71.048798 203.0 72.991997 388.0 73.028397 490.0 75.007698 288.0 81.033401 168.0 83.049103 624.0 85.028397 433.0 85.065201 185.0 87.007797 467.0 87.044197 226.0 95.048798 200.0 97.028503 277.0 97.064796 181.0 99.0439 512.0 101.023201 217.0 101.059601 329.0 109.064796 444.0 111.044098 252.0 112.9842 287.0 113.023102 169.0 113.059196 242.0 115.038902 264.0 121.064697 207.0 123.044296 174.0 125.060097 368.0 137.059906 307.0 139.076202 190.0 141.054001 176.0 145.049698 210.0 153.091095 192.0 191.106293 259.0 201.055298 179.0 218.886505 374.0 218.912201 257.0 221.116302 193.0 269.154114 209.0 277.180511 190.0 311.128601 193.0 323.152313 166.0 333.134888 200.0 337.202209 208.0 341.157593 178.0 355.210388 170.0 357.172791 227.0 381.194794 231.0 399.200714 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346423 PEPMASS=507.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 248.1247 Da; putative annotation: N/A; putative formula: C8H12N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Da.gl._1-A,8_01_16802:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346423 SCANS=24884 63.439201 76.0 94.017998 70.0 94.976898 74.0 96.960701 298.0 101.025803 73.0 123.0662 79.0 138.965607 162.0 157.106003 108.0 167.104599 65.0 174.028198 83.0 182.049393 81.0 185.138306 198.0 186.005005 70.0 186.141602 68.0 193.051605 246.0 195.061996 70.0 195.123795 68.0 198.990601 369.0 201.061707 74.0 202.068893 102.0 203.026703 71.0 203.074402 73.0 205.094604 79.0 209.0858 134.0 210.055496 173.0 211.070297 89.0 212.074799 78.0 215.137894 76.0 217.110901 193.0 226.123306 71.0 227.0849 83.0 230.115097 151.0 233.135605 65.0 235.968307 81.0 240.999207 233.0 241.088699 99.0 245.171204 78.0 247.134201 999.0 248.136795 346.0 259.014099 823.0 262.019714 70.0 262.121002 126.0 287.121704 89.0 292.242615 79.0 296.455597 71.0 314.008514 70.0 317.113007 74.0 342.274994 87.0 399.285889 81.0 507.157593 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346424 PEPMASS=233.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346424 SCANS=24885 55.018002 51.0 57.0336 289.0 59.009899 26.0 59.013 999.0 62.954399 19.0 67.017998 36.0 68.997398 60.0 69.033798 45.0 71.0131 709.0 72.992401 88.0 73.028702 173.0 75.008102 90.0 81.034103 33.0 83.008598 32.0 83.013 160.0 83.049698 26.0 85.0289 356.0 87.008102 142.0 89.023903 53.0 97.029404 41.0 99.0084 531.0 99.044998 125.0 101.024002 146.0 109.029701 21.0 111.0009 27.0 111.008598 566.0 111.045403 74.0 112.988098 26.0 113.024399 67.0 115.0037 78.0 124.548599 19.0 125.0243 139.0 127.039597 22.0 129.019196 640.0 129.055801 26.0 131.034607 54.0 132.930099 24.0 141.019196 73.0 143.035004 91.0 152.9814 25.0 153.019501 66.0 155.034805 44.0 159.030502 25.0 159.066605 29.0 171.029205 41.0 173.008698 121.0 173.046494 36.0 226.719803 22.0 233.030807 69.0 233.066299 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346425 PEPMASS=301.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 140.0843 Da; putative annotation: N/A; putative formula: C8H12O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N7_neg_1:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346425 SCANS=24886 52.733398 111.0 57.0336 194.0 59.012798 241.0 71.012901 195.0 73.028702 257.0 79.956497 711.0 80.964401 163.0 85.028397 259.0 87.008003 132.0 99.044098 188.0 101.023499 999.0 115.038399 102.0 116.308899 104.0 120.256699 102.0 121.029404 115.0 124.953201 126.0 125.060303 251.0 125.523499 111.0 137.060303 132.0 139.075195 208.0 172.317703 118.0 181.087601 156.0 221.082596 129.0 248.803894 99.0 255.124496 404.0 257.098694 129.0 301.041199 147.0 301.083588 364.0 301.122498 149.0 301.169495 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346426 PEPMASS=301.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S26_neg_2:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346426 SCANS=24887 58.688202 164.0 59.013 475.0 68.444801 160.0 71.013 401.0 73.028603 605.0 79.956703 222.0 80.075302 161.0 80.915398 178.0 80.964401 468.0 83.0494 256.0 83.056999 162.0 85.028603 607.0 87.008003 410.0 95.0495 165.0 97.028503 247.0 99.044296 198.0 101.023903 165.0 109.027901 206.0 109.065201 260.0 111.044502 301.0 121.065697 200.0 123.044197 377.0 125.059502 394.0 127.038696 182.0 135.079895 195.0 137.060699 303.0 139.039993 166.0 139.075806 292.0 145.049896 219.0 149.060196 185.0 151.075607 336.0 161.060699 213.0 163.076294 240.0 175.076096 241.0 179.070496 220.0 193.085693 220.0 207.065704 213.0 218.895401 156.0 225.249298 362.0 283.423798 166.0 301.087189 550.0 301.129211 999.0 301.164307 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346427 PEPMASS=212.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 65.9693 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346427 SCANS=24888 61.985001 999.0 62.896702 285.0 63.9589 333.0 64.964302 285.0 66.029999 285.0 78.918503 285.0 84.041702 285.0 87.003601 285.0 89.018204 285.0 95.046799 285.0 110.055901 285.0 112.039001 285.0 116.049103 285.0 118.0653 285.0 124.075699 285.0 127.006104 285.0 128.058304 285.0 131.038406 666.0 133.042496 285.0 135.997696 285.0 138.0112 285.0 144.047607 999.0 145.606995 285.0 146.068604 666.0 147.996002 285.0 149.013306 285.0 151.053207 285.0 152.0047 285.0 153.053101 285.0 168.106705 285.0 184.0168 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346428 PEPMASS=451.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 282.2181 Da; putative annotation: N/A; putative formula: C13H26N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_75:scan:2567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346428 SCANS=24889 151.0401 615.0 192.114304 618.0 231.175201 359.0 249.180801 308.0 275.165588 518.0 276.165314 381.0 279.842194 183.0 293.585693 202.0 345.113007 443.0 405.237488 523.0 405.256714 329.0 405.256714 923.0 405.259888 321.0 405.259888 348.0 405.263092 321.0 405.263092 564.0 405.263092 725.0 405.733398 42.0 406.264801 556.0 406.264801 999.0 406.34491 114.0 407.165192 49.0 407.280609 351.0 407.293396 359.0 407.832306 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346429 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 152.0109 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346429 SCANS=24890 54.864899 26.0 59.013199 268.0 65.001099 30.0 67.300201 24.0 69.507202 30.0 71.013298 133.0 76.238602 27.0 82.958199 32.0 88.987701 42.0 89.024002 219.0 91.916801 30.0 95.195999 28.0 97.029099 34.0 99.341003 29.0 101.0242 106.0 105.2444 31.0 105.546402 34.0 113.024399 82.0 119.034897 40.0 123.008698 224.0 125.024399 186.0 132.744995 30.0 135.279694 32.0 139.003494 46.0 151.003403 401.0 168.006805 68.0 169.014099 999.0 170.017593 112.0 197.007004 54.0 202.121506 33.0 211.024597 293.0 271.045502 147.0 286.7276 30.0 298.281097 36.0 308.724701 36.0 316.002014 33.0 331.0672 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346430 PEPMASS=281.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.0285 Da; putative annotation: Threonic acid; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346430 SCANS=24891 57.034698 47.0 59.013302 308.0 71.014198 105.0 73.030701 187.0 85.030602 29.0 92.049896 60.0 108.020897 276.0 135.031494 999.0 193.097107 87.0 201.043701 133.0 281.0914 210.0 281.117188 105.0 281.247986 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346431 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346431 SCANS=24892 57.0336 999.0 59.012798 881.0 69.0336 158.0 71.0131 184.0 71.049103 213.0 72.992401 241.0 73.0289 338.0 83.049004 336.0 85.028397 355.0 87.007401 446.0 87.044701 282.0 90.984497 357.0 95.0485 190.0 97.027901 177.0 97.065102 368.0 99.044296 417.0 109.064598 400.0 111.044403 309.0 111.079002 188.0 113.023399 232.0 113.870598 155.0 121.065598 200.0 123.080399 332.0 125.060303 246.0 127.036797 194.0 128.927994 164.0 135.080307 402.0 137.059601 237.0 139.076797 313.0 149.095795 345.0 151.074402 241.0 151.112305 191.0 161.096695 313.0 163.075104 290.0 163.111603 220.0 165.090698 295.0 175.111801 619.0 177.0896 254.0 179.107498 198.0 191.106796 197.0 191.144196 255.0 193.123199 305.0 201.127197 312.0 219.137894 677.0 237.151703 369.0 245.111603 212.0 263.129486 309.0 281.137787 571.0 325.131592 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346432 PEPMASS=287.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 106.0639 Da; putative annotation: N/A; putative formula: C5H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346432 SCANS=24893 58.029999 68.0 59.012402 28.0 69.045998 30.0 99.045197 71.0 108.044296 75.0 110.0243 824.0 113.034698 305.0 114.019203 19.0 114.054398 77.0 129.101898 81.0 131.081497 614.0 137.070404 84.0 141.065201 21.0 163.0457 137.0 165.057495 46.0 165.070999 23.0 171.112701 117.0 173.093506 259.0 180.0802 108.0 181.062103 999.0 198.093094 126.0 201.130997 216.0 225.052704 134.0 225.134293 81.0 243.146606 112.0 269.114594 88.0 270.104095 147.0 287.060211 30.0 287.099396 213.0 287.134796 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346433 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 204.0426 Da; putative annotation: N/A; putative formula: C6H5N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346433 SCANS=24894 51.277802 167.0 59.012798 483.0 64.226601 171.0 66.751701 158.0 67.404297 199.0 69.033699 232.0 70.242699 169.0 70.299698 184.0 71.012802 286.0 72.992203 574.0 73.028503 550.0 73.702599 183.0 73.919502 195.0 74.418098 183.0 75.007599 462.0 81.033798 214.0 83.012703 226.0 85.028297 426.0 86.5271 174.0 87.007698 440.0 89.023499 454.0 95.049004 210.0 97.028198 276.0 99.007797 394.0 99.044296 414.0 101.023399 348.0 111.044098 370.0 113.023499 376.0 115.038902 187.0 123.044701 238.0 127.039597 199.0 127.751503 162.0 137.060699 270.0 154.0495 203.0 160.841507 326.0 193.071304 290.0 221.126602 854.0 229.087296 213.0 264.091309 231.0 328.420502 195.0 379.114197 220.0 397.112396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346434 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 173.0691 Da; putative annotation: N/A; putative formula: C7H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346434 SCANS=24895 59.012798 947.0 59.1861 351.0 61.987202 396.0 71.012703 361.0 73.028397 423.0 76.832603 304.0 87.377197 380.0 89.022903 339.0 91.459503 367.0 93.680397 345.0 101.023201 980.0 112.039001 424.0 121.6241 320.0 142.050293 999.0 154.050095 665.0 172.060501 570.0 206.392593 325.0 219.9543 397.0 225.182495 330.0 291.971405 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346435 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 282.1254 Da; putative annotation: N/A; putative formula: C18H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346435 SCANS=24896 56.601299 224.0 57.0336 232.0 59.012798 660.0 63.954899 195.0 67.049599 206.0 68.134399 251.0 69.033401 342.0 71.012802 376.0 72.320801 205.0 72.991997 856.0 73.028397 999.0 75.007599 528.0 77.111198 254.0 83.049103 304.0 85.028603 564.0 87.007698 409.0 87.044197 248.0 93.033302 254.0 95.287697 236.0 97.028397 401.0 99.007599 347.0 99.043602 402.0 101.023102 262.0 111.007401 236.0 111.044098 380.0 112.984299 516.0 113.023598 325.0 114.392799 225.0 115.038902 274.0 123.044502 494.0 129.518204 272.0 135.044403 245.0 137.022202 219.0 139.075302 380.0 153.054794 318.0 165.054504 315.0 175.039795 296.0 213.126801 272.0 225.822693 523.0 285.627686 249.0 299.12851 280.0 431.179413 247.0 433.153107 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346436 PEPMASS=461.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylglutamine (delta mass: 187.085 Da; putative annotation: N/A; putative formula: C9H17NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:27:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346436 SCANS=24897 82.030197 96.0 84.045998 45.0 86.025299 62.0 87.0093 140.0 97.041603 10.0 101.072998 21.0 109.041901 47.0 110.025902 24.0 112.041702 18.0 124.077202 52.0 125.036201 24.0 126.020103 45.0 126.056503 11.0 127.051804 422.0 128.035904 999.0 141.0672 24.0 142.087204 47.0 145.061493 451.0 151.087296 20.0 165.1017 18.0 166.0858 26.0 167.081406 26.0 168.065094 568.0 168.113007 27.0 171.076202 19.0 176.0811 11.0 186.075195 33.0 194.092102 276.0 195.076096 26.0 197.055099 31.0 209.092194 18.0 212.103104 212.0 215.066299 19.0 227.102798 23.0 238.083099 398.0 256.094208 780.0 259.075897 25.0 296.125305 21.0 297.109192 22.0 425.168213 235.0 443.178589 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346437 PEPMASS=627.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 286.2664 Da; putative annotation: N/A; putative formula: C21H34) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A4_693:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346437 SCANS=24898 50.672298 263.0 59.0131 890.0 71.013199 443.0 74.076103 258.0 89.024101 785.0 113.391998 344.0 119.034897 469.0 139.721497 348.0 143.033997 411.0 283.263611 999.0 341.109589 806.0 374.592285 416.0 416.015198 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346438 PEPMASS=757.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 596.1735 Da; putative annotation: N/A; putative formula: C33H40S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346438 SCANS=24899 59.012901 113.0 59.396301 88.0 71.012703 300.0 72.992104 272.0 83.012703 79.0 85.028297 274.0 89.023399 120.0 95.012703 146.0 96.9589 99.0 101.023903 86.0 111.411499 85.0 113.023499 999.0 119.446503 99.0 153.176697 85.0 153.192703 101.0 161.044693 249.0 164.816299 77.0 225.651703 177.0 553.871826 81.0 689.22052 117.0 708.907471 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346439 PEPMASS=527.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 364.1007 Da; putative annotation: N/A; putative formula: C14H20O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346439 SCANS=24900 55.017799 86.0 59.012501 999.0 65.638802 85.0 69.033501 104.0 71.012497 328.0 73.028 150.0 78.957497 115.0 81.033203 138.0 83.012497 278.0 83.682404 81.0 85.028099 970.0 87.007202 165.0 91.572601 80.0 95.012703 455.0 96.958801 113.0 99.0438 126.0 104.327003 85.0 109.028297 124.0 111.007401 681.0 113.023201 487.0 127.0382 521.0 139.001999 508.0 145.049194 312.0 155.033493 172.0 157.013107 171.0 180.263504 88.0 199.025208 89.0 236.962097 98.0 303.069702 97.0 345.080414 157.0 423.113007 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346440 PEPMASS=561.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 382.3085 Da; putative annotation: N/A; putative formula: C23H42O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:9M.N13:scan:9936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346440 SCANS=24901 59.013401 713.0 59.015701 307.0 71.012802 313.0 101.023201 999.0 113.024399 403.0 161.0457 964.0 235.080399 304.0 235.085098 254.0 265.25 335.0 501.336487 267.0 501.341095 508.0 501.345612 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346441 PEPMASS=513.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 156.043 Da; putative annotation: N/A; putative formula: C8H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098485_n:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346441 SCANS=24902 51.614399 137.0 59.012299 644.0 61.041801 125.0 71.012497 312.0 75.007301 496.0 81.332703 127.0 89.023102 274.0 96.958801 999.0 101.022903 191.0 111.9842 166.0 113.022697 211.0 153.0215 396.0 173.044403 242.0 513.145874 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346442 PEPMASS=281.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 131.9825 Da; putative annotation: N/A; putative formula: C3H4N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301321_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_1_Neg:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346442 SCANS=24903 51.881401 99.0 55.294399 104.0 57.0336 182.0 59.012798 615.0 71.012802 664.0 72.991997 217.0 73.028702 209.0 75.007599 134.0 75.388397 104.0 80.9161 523.0 80.964302 337.0 85.028397 603.0 87.007797 999.0 89.023499 338.0 99.0084 143.0 99.044601 133.0 101.023399 362.0 112.038399 156.0 113.023697 374.0 115.038002 119.0 122.060204 128.0 123.044197 165.0 124.039398 144.0 129.018799 198.0 131.0345 233.0 136.039505 102.0 138.054901 139.0 148.728806 118.0 149.060196 116.0 149.107895 174.0 175.087494 114.0 176.106995 146.0 191.032898 195.0 193.098099 307.0 193.133804 147.0 207.078796 129.0 209.055893 125.0 219.114197 262.0 219.190094 385.0 219.216904 335.0 235.021805 201.0 237.125793 605.0 237.164703 116.0 249.682602 106.0 263.107788 139.0 280.989594 125.0 281.085785 195.0 281.115112 719.0 281.14801 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346443 PEPMASS=387.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 238.0485 Da; putative annotation: N/A; putative formula: C4H10N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_045:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346443 SCANS=24904 57.0336 518.0 59.012699 999.0 69.033798 245.0 69.972702 246.0 71.013 302.0 71.049599 284.0 72.991798 833.0 73.028801 485.0 73.716499 223.0 85.028198 572.0 87.007401 779.0 87.043602 351.0 95.050003 287.0 95.288101 238.0 97.028397 284.0 99.007698 340.0 99.043503 372.0 111.043602 362.0 113.023697 329.0 113.971603 250.0 121.065201 267.0 123.044403 303.0 123.081497 385.0 125.059502 430.0 131.032394 274.0 135.079102 280.0 137.058304 465.0 139.037903 357.0 149.059906 490.0 149.095093 334.0 151.074997 344.0 163.074402 300.0 175.076202 305.0 175.111496 293.0 177.091507 290.0 191.107697 304.0 272.533508 240.0 277.596191 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346444 PEPMASS=575.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 382.02 Da; putative annotation: N/A; putative formula: C17H10N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346444 SCANS=24905 52.638 26.0 56.552502 24.0 57.430199 33.0 59.0135 62.0 71.013901 74.0 72.266602 33.0 72.992897 73.0 78.959 182.0 85.029503 138.0 89.024002 60.0 92.062401 40.0 95.014198 50.0 103.003899 80.0 112.985703 49.0 113.024399 839.0 131.034302 33.0 133.014008 144.0 152.996307 64.0 153.017197 59.0 154.996094 236.0 175.024796 447.0 192.972305 77.0 193.035294 999.0 204.034805 42.0 215.017197 389.0 219.058197 708.0 219.684799 38.0 236.0242 60.0 263.049011 64.0 331.035309 241.0 357.8703 42.0 377.210693 102.0 378.214386 238.0 439.0802 110.0 461.060486 186.0 507.069794 48.0 575.259705 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346445 PEPMASS=445.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 252.1738 Da; putative annotation: N/A; putative formula: C16H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_posneg_neg:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346445 SCANS=24906 71.0131 219.0 71.013298 366.0 71.013603 451.0 71.013901 332.0 71.014198 183.0 72.992798 159.0 72.993103 146.0 75.0084 189.0 75.008698 204.0 75.009003 135.0 85.028702 228.0 85.029099 407.0 85.029404 562.0 85.0298 474.0 85.030197 281.0 87.044403 169.0 87.0448 295.0 87.045197 394.0 87.045502 317.0 87.045898 185.0 95.014099 135.0 96.959602 176.0 96.959999 253.0 96.960503 225.0 96.960899 135.0 99.0084 136.0 99.008797 172.0 107.049698 133.0 107.050201 193.0 107.050697 171.0 113.022598 133.0 113.023201 397.0 113.023804 717.0 113.024399 999.0 113.024902 852.0 113.025497 511.0 113.0261 194.0 175.022797 140.0 175.023895 235.0 175.024994 284.0 175.026093 205.0 187.006897 139.0 193.035095 133.0 269.171112 245.0 269.173187 490.0 269.175293 744.0 269.177399 718.0 269.179504 456.0 269.18161 211.0 445.185699 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346446 PEPMASS=246.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 86.0014 Da; putative annotation: N/A; putative formula: C4H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:6912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346446 SCANS=24907 116.050903 175.0 128.048401 257.0 130.068207 999.0 142.062698 213.0 142.071106 387.0 168.041901 126.0 172.071396 448.0 184.075302 882.0 228.064407 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346447 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 318.1471 Da; putative annotation: N/A; putative formula: C11H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346447 SCANS=24908 57.0336 221.0 59.012901 724.0 69.033897 121.0 71.0131 304.0 72.992302 692.0 73.028702 419.0 75.007896 492.0 78.918098 284.0 83.0495 150.0 85.028603 402.0 87.007797 432.0 95.049301 220.0 97.028397 442.0 99.0075 161.0 99.044296 196.0 101.023804 247.0 103.003098 124.0 107.049202 125.0 109.028397 149.0 109.064903 153.0 110.024101 120.0 111.0075 154.0 111.044296 162.0 113.023499 266.0 115.039101 172.0 115.919601 165.0 116.927597 241.0 121.064796 151.0 123.044296 265.0 125.0233 170.0 125.059799 168.0 127.039299 126.0 129.019104 119.0 133.065002 124.0 135.080795 138.0 137.059998 260.0 138.055695 118.0 139.039597 142.0 151.074707 123.0 153.054199 118.0 159.030106 209.0 163.075607 174.0 165.053894 131.0 175.076004 143.0 189.091705 118.0 219.653595 633.0 271.118591 132.0 367.138306 172.0 385.151093 999.0 495.178986 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346448 PEPMASS=329.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CINCHONIDINE (delta mass: 35.9497 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346448 SCANS=24909 58.028801 31.0 59.3358 18.0 65.026398 19.0 65.662102 17.0 65.664597 21.0 65.666702 20.0 67.017403 18.0 71.012703 60.0 73.646797 22.0 74.011597 19.0 77.695099 22.0 78.958 560.0 83.060204 27.0 85.604103 19.0 96.958702 23.0 96.968498 287.0 96.982002 20.0 118.857903 20.0 125.0709 61.0 130.330399 23.0 186.678207 22.0 190.007599 22.0 206.4216 21.0 216.720703 69.0 217.236404 20.0 220.146301 198.0 221.154099 644.0 231.138504 49.0 236.105103 999.0 253.593201 21.0 260.998505 23.0 293.175812 799.0 303.498596 41.0 303.515015 23.0 312.733398 23.0 329.006012 23.0 329.115692 289.0 329.233185 65.0 329.259094 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346449 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 18.083 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346449 SCANS=24910 126.869202 13.0 144.935898 24.0 151.305893 14.0 156.923004 15.0 191.245697 16.0 195.074295 20.0 199.390106 15.0 219.549896 17.0 221.099594 12.0 226.974594 14.0 231.256393 14.0 235.107101 169.0 256.892395 26.0 268.866211 158.0 269.428986 30.0 269.987213 21.0 288.931396 25.0 294.787415 219.0 301.042694 18.0 313.235901 134.0 317.123505 27.0 319.020996 117.0 327.139893 59.0 345.140808 999.0 362.195312 27.0 363.124115 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346450 PEPMASS=549.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 374.174 Da; putative annotation: N/A; putative formula: C22H30OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_39NEG:scan:5392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346450 SCANS=24911 51.0951 34.0 51.3008 34.0 53.327801 33.0 63.527901 35.0 65.408897 35.0 71.013901 103.0 75.008698 143.0 76.2621 41.0 76.681 37.0 81.359398 35.0 85.0299 440.0 87.008904 44.0 89.336304 38.0 95.014198 207.0 99.009201 186.0 99.3629 43.0 101.989098 37.0 113.024902 999.0 114.7397 36.0 117.019501 60.0 120.023499 35.0 143.105698 41.0 148.780701 71.0 148.8004 70.0 148.808197 39.0 148.819107 40.0 148.835693 45.0 152.142303 35.0 164.048706 349.0 173.472794 83.0 175.025696 206.0 178.064301 138.0 179.072098 381.0 193.087708 212.0 261.9375 41.0 301.864014 34.0 372.185791 58.0 373.167908 98.0 373.26001 48.0 388.988495 47.0 429.782806 46.0 481.246185 358.0 549.198914 842.0 549.237488 94.0 549.292725 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346451 PEPMASS=258.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 63.1243 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0065_MX746106_negBA_71-071:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346451 SCANS=24912 44.995998 233.0 47.012901 40.0 59.0131 156.0 63.992401 69.0 75.006401 150.0 99.090599 58.0 129.0961 33.0 145.096497 766.0 159.026901 182.0 177.033493 577.0 195.045898 834.0 197.163498 162.0 212.067505 211.0 214.184097 466.0 214.207596 85.0 258.174103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346452 PEPMASS=262.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 80.0623 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:11526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346452 SCANS=24913 50.7812 19.0 52.0415 15.0 64.414001 19.0 67.2155 18.0 72.008598 25.0 82.737396 20.0 90.165703 19.0 91.055 98.0 114.092201 238.0 115.6931 18.0 119.517403 21.0 125.624802 21.0 126.092201 82.0 126.8554 19.0 133.543396 19.0 136.533493 19.0 145.029404 47.0 147.044907 278.0 148.048599 33.0 164.066193 14.0 164.071503 999.0 165.074402 111.0 245.118103 65.0 262.144287 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346453 PEPMASS=402.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 223.0316 Da; putative annotation: N/A; putative formula: C10H11NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:5360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346453 SCANS=24914 43.019501 35.0 44.996899 71.0 58.832699 35.0 59.008598 230.0 60.017899 35.0 61.984901 999.0 63.9869 30.0 71.009399 396.0 72.008904 35.0 73.024902 334.0 74.027603 106.0 80.017097 30.0 81.027298 71.0 81.786797 30.0 82.034798 35.0 83.014099 71.0 85.026299 35.0 87.002197 35.0 88.005302 35.0 88.751801 35.0 89.019402 215.0 90.028702 142.0 95.009697 35.0 97.025803 206.0 98.033401 71.0 99.037903 35.0 101.018303 744.0 102.026497 249.0 102.310699 35.0 113.021301 142.0 114.0215 106.0 115.036797 71.0 116.041298 71.0 119.030701 188.0 120.035599 142.0 125.022797 35.0 126.025803 35.0 131.031799 35.0 132.0327 35.0 143.032104 106.0 144.035599 71.0 149.040604 71.0 161.044693 257.0 162.043198 142.0 179.051804 177.0 180.053604 142.0 221.055603 321.0 222.067993 311.0 227.112305 30.0 402.061707 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346454 PEPMASS=359.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 178.1335 Da; putative annotation: N/A; putative formula: C8H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:10422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346454 SCANS=24915 55.017502 24.0 57.0331 80.0 59.012402 596.0 68.993896 19.0 69.032898 37.0 71.008102 20.0 71.012299 295.0 72.9916 47.0 73.027901 23.0 75.007202 802.0 83.012199 19.0 83.0485 23.0 85.027901 438.0 87.007004 115.0 89.023003 23.0 95.0121 41.0 99.004898 132.0 100.901802 15.0 101.000298 59.0 101.022202 13.0 109.064201 14.0 112.014702 14.0 112.983902 230.0 113.022697 348.0 115.001602 31.0 116.970703 30.0 117.017601 37.0 121.027397 30.0 124.005699 154.0 126.999397 63.0 129.0177 52.0 141.015106 317.0 142.994904 16.0 149.131302 60.0 157.011703 35.0 175.023102 15.0 194.986603 89.0 195.061295 13.0 195.137299 362.0 277.140686 515.0 277.177795 56.0 277.211395 18.0 278.143311 35.0 297.218903 20.0 299.184906 19.0 341.200104 47.0 342.960999 18.0 358.991486 45.0 359.160614 165.0 359.205597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346455 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 272.1419 Da; putative annotation: N/A; putative formula: C10H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N5_neg_2:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346455 SCANS=24916 57.033501 439.0 59.012901 867.0 71.0131 236.0 72.992302 427.0 73.028702 395.0 78.917999 217.0 80.964401 420.0 83.0495 271.0 85.028603 457.0 87.007698 624.0 87.044403 204.0 96.959198 268.0 97.028702 241.0 99.044403 295.0 99.925102 186.0 109.0653 251.0 111.044403 402.0 113.023804 194.0 113.060303 210.0 115.919899 222.0 116.928101 337.0 121.065498 251.0 123.044403 271.0 123.080299 237.0 125.023804 184.0 125.059898 295.0 126.904404 195.0 127.039497 218.0 135.081299 258.0 137.060196 300.0 139.076096 253.0 149.097 289.0 151.076202 245.0 163.076294 272.0 165.092194 256.0 173.097504 177.0 177.092194 250.0 191.107697 234.0 203.108902 249.0 207.102997 197.0 222.118607 226.0 229.997604 198.0 271.135803 211.0 299.164001 197.0 301.144501 219.0 377.161194 187.0 381.194794 256.0 387.182312 222.0 405.193115 190.0 449.183502 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346456 PEPMASS=225.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 4.9577 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1022:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346456 SCANS=24917 53.188202 16.0 59.013802 655.0 67.018799 28.0 71.013802 378.0 75.793098 19.0 78.011101 34.0 85.029404 35.0 89.003304 84.0 89.024399 570.0 90.523003 17.0 91.019096 17.0 95.013901 142.0 101.024498 126.0 106.006104 57.0 113.024597 144.0 119.035202 100.0 121.029602 203.0 123.001297 21.0 123.008904 999.0 129.879593 15.0 137.018906 210.0 137.024506 33.0 138.032394 366.0 149.045303 23.0 151.003799 160.0 153.055801 807.0 161.0457 19.0 166.0271 38.0 173.496307 51.0 179.056305 120.0 181.008896 67.0 197.320694 14.0 202.078796 521.0 202.101105 53.0 224.998993 40.0 225.039795 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346457 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 218.1313 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_062:scan:3494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346457 SCANS=24918 57.0341 700.0 59.0135 999.0 71.013397 194.0 71.049797 291.0 72.992798 304.0 73.029198 619.0 78.919296 225.0 85.028198 214.0 85.066101 208.0 87.008499 612.0 87.044197 198.0 95.049896 216.0 97.029701 322.0 99.045601 226.0 101.025101 187.0 109.065804 240.0 111.044403 302.0 121.0662 281.0 123.081299 226.0 125.060501 297.0 151.076294 275.0 175.114502 199.0 178.287201 377.0 217.123398 236.0 231.175598 484.0 275.163605 216.0 351.183197 273.0 395.1875 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346458 PEPMASS=477.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 219.1849 Da; putative annotation: N/A; putative formula: C12H21N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346458 SCANS=24919 57.033501 266.0 59.012798 448.0 71.012901 161.0 72.991997 218.0 73.028503 480.0 78.918098 323.0 79.956398 510.0 80.9161 369.0 80.964104 999.0 83.049004 148.0 85.028397 258.0 87.007599 278.0 87.044098 97.0 95.049202 163.0 96.959 561.0 97.028603 175.0 97.065102 136.0 99.044197 117.0 107.049103 126.0 109.0653 144.0 111.008102 114.0 111.044296 151.0 113.023598 147.0 116.927498 147.0 121.065002 148.0 123.080704 104.0 125.023697 97.0 125.0597 179.0 126.904099 221.0 135.0802 152.0 137.059799 139.0 139.075806 129.0 147.080902 103.0 149.059998 105.0 151.074905 102.0 161.0961 131.0 163.075699 105.0 165.091705 112.0 189.091599 107.0 191.106705 111.0 193.086899 100.0 218.1754 339.0 218.202698 225.0 303.152588 120.0 313.180511 142.0 329.1763 97.0 389.234406 109.0 433.223999 280.0 477.138 179.0 477.208099 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346459 PEPMASS=508.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one (delta mass: 44.9904 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_75:scan:41895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346459 SCANS=24920 387.215088 182.0 416.243103 329.0 417.2453 338.0 418.258514 230.0 418.593292 35.0 419.250092 393.0 445.243286 373.0 447.230194 399.0 447.253815 357.0 448.2388 284.0 448.242096 405.0 449.224915 300.0 462.238708 249.0 463.246887 405.0 463.250305 217.0 463.250305 297.0 463.250305 999.0 463.253693 306.0 463.27771 709.0 463.284485 233.0 463.284485 431.0 463.578613 348.0 508.244812 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346460 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 26.9523 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_24HRS_C_LIPID_016_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346460 SCANS=24921 109.013603 249.0 113.254898 193.0 132.035004 321.0 158.105194 348.0 158.999893 314.0 173.008606 292.0 175.143707 192.0 190.044495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346461 PEPMASS=387.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 194.0437 Da; putative annotation: N/A; putative formula: C7H14O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346461 SCANS=24922 50.321701 166.0 52.349499 147.0 56.878502 150.0 59.013599 999.0 71.013802 914.0 72.993202 977.0 78.959 403.0 81.143997 204.0 84.9356 173.0 103.004402 293.0 113.025101 210.0 153.032196 165.0 182.801605 190.0 193.035797 774.0 248.036102 172.0 268.787201 193.0 377.640991 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346462 PEPMASS=477.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 136.0378 Da; putative annotation: N/A; putative formula: C4H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:5185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346462 SCANS=24923 44.997398 77.0 59.0154 231.0 60.014999 77.0 61.988499 154.0 63.195999 66.0 71.014297 231.0 72.016098 154.0 73.027397 384.0 74.032501 231.0 75.424698 66.0 83.014 77.0 87.008598 77.0 89.024498 582.0 90.0298 231.0 95.010696 77.0 97.028198 231.0 98.034401 154.0 101.022102 999.0 102.027496 154.0 103.958603 66.0 113.026604 307.0 114.026802 77.0 115.004402 231.0 116.045097 77.0 119.032898 154.0 120.039299 154.0 125.021896 154.0 126.0233 154.0 131.029099 154.0 132.036407 154.0 133.018494 77.0 134.023697 77.0 134.895493 77.0 135.031006 231.0 143.027298 231.0 144.037506 154.0 149.040695 77.0 150.049606 154.0 161.041107 384.0 162.046799 757.0 163.396698 66.0 179.055206 509.0 180.058899 231.0 180.230499 66.0 182.057693 66.0 221.077301 154.0 222.070908 154.0 246.978394 66.0 254.966507 66.0 263.063507 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346463 PEPMASS=575.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 412.2482 Da; putative annotation: N/A; putative formula: C24H28N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:4316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346463 SCANS=24924 57.034199 363.0 57.034599 390.0 59.012798 333.0 59.013302 608.0 59.013699 883.0 59.014099 829.0 59.0145 512.0 61.987499 339.0 61.9879 548.0 61.9884 626.0 61.988899 433.0 66.123596 346.0 66.124199 616.0 66.124702 928.0 66.125198 889.0 66.125702 449.0 66.1287 357.0 66.129303 300.0 71.013702 332.0 71.014297 286.0 73.029404 312.0 87.007004 393.0 87.007797 712.0 87.008598 999.0 87.0093 858.0 87.010101 512.0 89.023903 270.0 97.065002 386.0 97.065903 402.0 97.066803 265.0 99.044296 293.0 99.045197 382.0 99.046097 297.0 113.060097 380.0 113.061203 417.0 113.062401 278.0 116.927002 429.0 116.9282 633.0 116.929398 587.0 116.930603 354.0 127.039299 364.0 127.040703 355.0 143.069397 353.0 143.070999 486.0 143.072693 408.0 145.0504 296.0 173.044907 325.0 173.047104 291.0 185.082199 284.0 529.297607 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346464 PEPMASS=667.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 488.3493 Da; putative annotation: N/A; putative formula: C24H49N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097055_n:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346464 SCANS=24925 59.012402 696.0 71.012001 318.0 72.991699 375.0 89.022797 999.0 91.075302 326.0 101.023102 642.0 109.415199 302.0 109.758202 335.0 112.984398 428.0 125.096397 460.0 146.982101 287.0 157.086502 394.0 179.054398 413.0 307.23111 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346465 PEPMASS=659.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 466.132 Da; putative annotation: N/A; putative formula: C24H26N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346465 SCANS=24926 59.012699 307.0 71.0131 417.0 85.0289 378.0 89.0233 411.0 93.934196 272.0 96.959503 490.0 96.968803 271.0 97.366203 276.0 103.002899 285.0 113.023598 691.0 127.039001 282.0 129.800201 295.0 151.148697 342.0 157.603699 282.0 193.034805 999.0 199.315506 300.0 222.876495 634.0 303.367493 844.0 331.065796 450.0 388.506409 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346466 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 70.0043 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346466 SCANS=24927 63.3853 53.0 65.5084 68.0 70.617996 114.0 70.621498 121.0 82.028397 78.0 82.523201 63.0 90.997002 116.0 93.033096 75.0 94.028503 243.0 108.044197 748.0 122.023003 141.0 124.038399 105.0 134.022903 141.0 134.059402 452.0 134.986298 197.0 136.038803 642.0 137.059402 63.0 146.059402 63.0 150.054199 263.0 152.070099 92.0 178.049606 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346467 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 228.1519 Da; putative annotation: N/A; putative formula: C13H24OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_089:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346467 SCANS=24928 57.033501 614.0 59.012901 999.0 66.995796 183.0 71.013298 236.0 73.028801 393.0 78.917702 352.0 85.028099 278.0 91.210999 200.0 95.049103 250.0 96.958504 293.0 97.064102 244.0 99.043503 287.0 111.0439 296.0 113.022797 240.0 137.059906 281.0 139.077301 219.0 178.249695 447.0 245.158401 292.0 269.188385 286.0 287.203094 314.0 375.192688 279.0 377.748291 230.0 419.204193 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346468 PEPMASS=391.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 212.1514 Da; putative annotation: DL-Leu-DL-Val; putative formula: C11H20N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:7810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346468 SCANS=24929 101.0271 11.0 111.010498 32.0 116.071701 66.0 129.107101 19.0 130.082703 19.0 136.045197 13.0 179.035995 37.0 185.167999 110.0 199.1129 16.0 214.143707 16.0 229.156906 999.0 230.160507 47.0 237.053497 17.0 239.148193 26.0 241.153595 26.0 257.150604 36.0 271.166412 97.0 276.167786 19.0 281.185791 14.0 301.178894 941.0 302.184509 170.0 304.131104 126.0 305.135895 156.0 313.179901 30.0 331.184906 41.0 347.150604 73.0 374.209503 32.0 391.140594 44.0 391.159698 66.0 391.220093 33.0 391.246002 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346469 PEPMASS=665.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 324.11 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:6824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346469 SCANS=24930 44.997799 36.0 59.0098 73.0 73.026398 73.0 81.030197 36.0 83.018402 36.0 89.022598 73.0 97.025002 36.0 101.020401 146.0 119.028503 36.0 141.014999 109.0 143.033295 182.0 160.548904 36.0 161.046097 999.0 179.047806 395.0 221.066193 109.0 223.018005 73.0 231.958603 36.0 263.063995 109.0 281.094788 109.0 305.023987 36.0 341.105194 234.0 358.957397 36.0 362.919708 36.0 383.115509 905.0 404.929199 36.0 422.846802 36.0 422.9711 73.0 423.104095 36.0 425.138794 562.0 440.830597 36.0 440.951599 73.0 443.141113 73.0 444.9151 36.0 458.95401 36.0 461.870087 36.0 462.879486 73.0 484.927704 36.0 485.128906 36.0 503.154388 73.0 522.941101 109.0 526.914612 36.0 544.8927 36.0 545.168274 614.0 586.927612 36.0 587.203491 109.0 602.097595 36.0 605.201904 36.0 647.184021 73.0 665.234985 109.0 665.430725 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346470 PEPMASS=299.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Lys (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:3369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346470 SCANS=24931 97.074997 47.0 145.100296 912.0 153.066498 117.0 158.131195 446.0 170.128799 185.0 198.160599 999.0 217.009903 70.0 242.145493 589.0 242.161301 110.0 255.185303 680.0 299.169586 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346471 PEPMASS=420.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 241.1431 Da; putative annotation: N/A; putative formula: C11H19N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346471 SCANS=24932 52.6693 138.0 59.012699 650.0 61.987202 173.0 71.012703 481.0 74.023697 385.0 88.0392 146.0 89.023499 845.0 90.026604 241.0 101.023201 268.0 101.712196 114.0 114.055298 127.0 119.0336 291.0 125.034798 241.0 128.034195 387.0 221.887695 194.0 232.133896 120.0 240.852005 107.0 258.145294 865.0 285.102692 119.0 330.166687 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346472 PEPMASS=420.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cefaclor (delta mass: 53.9765 Da; putative annotation: N/A; putative formula: CH-1N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_QC-Mix_Neg_MS2_rep2:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346472 SCANS=24933 150.041794 141.0 150.977997 104.0 152.219193 38.0 152.876205 38.0 152.993393 90.0 158.352203 66.0 163.203094 38.0 164.997192 75.0 166.126205 38.0 170.317505 38.0 177.439499 38.0 181.484604 42.0 186.186295 38.0 190.047806 38.0 192.050797 42.0 192.989807 273.0 195.300797 38.0 195.711304 38.0 197.518906 38.0 198.066803 38.0 201.478394 42.0 210.928406 90.0 211.0 306.0 211.199203 38.0 215.292801 38.0 218.951797 38.0 221.800995 38.0 234.802002 38.0 241.084 38.0 245.047302 104.0 250.961105 118.0 250.989105 71.0 251.9841 52.0 267.221405 38.0 269.998993 85.0 282.084686 85.0 284.008606 47.0 293.796906 113.0 299.887299 66.0 304.705811 85.0 304.94101 75.0 349.99469 90.0 366.022095 434.0 369.309204 42.0 384.030792 999.0 385.034607 57.0 387.509705 38.0 398.591003 38.0 400.925903 108.0 407.750214 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346473 PEPMASS=267.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 118.0776 Da; putative annotation: N/A; putative formula: C3H11N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346473 SCANS=24934 42.000599 333.0 43.0158 333.0 59.012798 999.0 61.985901 999.0 71.008102 666.0 73.029602 333.0 79.956703 333.0 80.966499 666.0 81.949501 666.0 84.014503 333.0 85.0261 999.0 87.003403 333.0 89.019302 666.0 94.024399 333.0 94.9767 333.0 96.956398 999.0 99.039101 285.0 101.0224 333.0 103.039703 285.0 108.0187 333.0 111.017601 999.0 113.015198 333.0 119.027496 333.0 122.033096 333.0 123.072403 333.0 124.004898 333.0 125.025803 333.0 126.999397 333.0 131.031601 333.0 139.023102 333.0 143.055405 333.0 149.048996 333.0 153.078796 333.0 163.116394 333.0 165.048096 333.0 167.114594 333.0 171.096893 666.0 178.966995 333.0 198.998795 333.0 204.058304 333.0 205.151901 666.0 207.080795 666.0 208.062897 285.0 215.158798 285.0 221.0448 333.0 223.076294 333.0 235.078598 333.0 249.151398 333.0 267.039703 333.0 267.163696 666.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346474 PEPMASS=445.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 114.0674 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02469:scan:6973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346474 SCANS=24935 59.013302 117.0 72.992699 78.0 73.029099 45.0 80.916702 45.0 85.029503 44.0 87.0448 62.0 97.065804 39.0 111.081497 38.0 112.985603 220.0 123.044899 38.0 137.060593 43.0 139.076599 44.0 151.076202 68.0 153.056107 43.0 163.112305 49.0 175.076797 53.0 194.048996 46.0 195.1026 53.0 209.154602 97.0 287.164001 53.0 309.152496 87.0 309.171387 85.0 313.141815 182.0 313.179993 49.0 313.216614 57.0 331.152588 999.0 333.207001 66.0 339.195099 63.0 339.233307 61.0 355.228394 39.0 357.169891 53.0 357.207703 86.0 357.242798 107.0 373.239014 70.0 377.162811 38.0 377.196198 139.0 377.23349 167.0 383.2229 97.0 383.258911 78.0 399.214905 49.0 401.198303 116.0 401.232391 247.0 401.268707 131.0 427.213989 47.0 427.248108 47.0 445.1539 91.0 445.18689 140.0 445.222595 661.0 445.259003 673.0 445.295898 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346475 PEPMASS=529.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 292.1326 Da; putative annotation: N/A; putative formula: C17H16N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346475 SCANS=24936 57.0336 373.0 59.012798 655.0 69.033401 279.0 71.012802 486.0 72.991997 697.0 73.028503 999.0 75.0075 556.0 83.012802 273.0 83.049004 322.0 85.028397 437.0 87.007599 420.0 87.043999 290.0 93.033997 249.0 95.049301 234.0 97.028397 329.0 99.007797 218.0 99.044197 474.0 101.023201 307.0 107.049103 296.0 109.028702 372.0 111.007599 196.0 111.044197 360.0 113.023201 428.0 123.043602 299.0 123.079903 244.0 125.060303 318.0 127.039101 302.0 137.059494 311.0 139.039505 294.0 139.075607 263.0 147.0439 238.0 149.059906 254.0 153.054092 279.0 160.841003 460.0 162.838501 364.0 163.076004 226.0 167.071106 269.0 175.075302 206.0 177.091507 229.0 191.070404 254.0 201.165207 212.0 215.071793 208.0 219.056396 806.0 219.083405 603.0 227.108795 254.0 227.993698 189.0 303.153595 408.0 391.595703 189.0 493.193604 189.0 529.215576 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346476 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 170.0737 Da; putative annotation: N/A; putative formula: C5H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346476 SCANS=24937 59.012699 752.0 71.012802 356.0 72.991997 919.0 73.028397 999.0 75.007599 740.0 81.0336 394.0 83.049103 339.0 85.028297 567.0 87.007698 665.0 93.033798 309.0 95.049103 360.0 97.028198 484.0 99.007797 331.0 99.0438 358.0 101.023201 391.0 107.049599 416.0 111.044098 408.0 113.023399 469.0 115.919296 279.0 116.927399 541.0 118.634003 259.0 121.064499 334.0 123.0438 367.0 125.023598 418.0 125.0597 399.0 135.044098 479.0 137.059906 492.0 139.038803 317.0 149.060196 387.0 151.039093 337.0 153.054794 333.0 160.841202 837.0 162.838196 459.0 163.076202 309.0 165.055405 273.0 169.048798 305.0 175.075302 377.0 185.095596 328.0 187.076508 412.0 191.071503 435.0 203.071198 400.0 213.090393 313.0 215.072296 286.0 217.084702 286.0 225.854706 528.0 245.115601 292.0 246.400696 259.0 397.149994 272.0 467.174103 318.0 511.180603 979.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346477 PEPMASS=895.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 732.307 Da; putative annotation: N/A; putative formula: C34H49N6O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_1:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346477 SCANS=24938 68.019203 39.0 69.033401 66.0 70.0895 50.0 71.012802 379.0 73.028397 613.0 81.0336 131.0 81.432297 45.0 83.012802 286.0 83.0494 51.0 84.020599 171.0 85.028603 362.0 85.999901 234.0 87.008102 44.0 95.012802 65.0 96.616898 42.0 97.028397 153.0 97.110802 47.0 99.007797 95.0 99.044197 554.0 101.023499 686.0 109.028503 65.0 113.023499 71.0 115.039001 78.0 117.055199 251.0 123.007896 79.0 125.023697 108.0 127.038902 170.0 131.033798 75.0 139.003006 51.0 140.010498 55.0 141.018204 67.0 142.026306 212.0 145.049896 68.0 155.0345 44.0 157.050705 250.0 165.055206 132.0 173.043701 43.0 175.060593 999.0 177.075699 69.0 185.044693 95.0 210.794403 41.0 217.071899 149.0 224.943405 63.0 335.13559 844.0 343.738312 46.0 395.156403 244.0 421.173615 200.0 451.180298 86.0 671.280273 459.0 731.301025 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346478 PEPMASS=315.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 166.0845 Da; putative annotation: N/A; putative formula: C7H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:4581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346478 SCANS=24939 59.012402 33.0 59.012798 59.0 59.013199 80.0 59.013599 66.0 59.014099 38.0 71.012199 26.0 71.012703 48.0 71.013298 64.0 71.013901 51.0 71.014503 29.0 75.007401 43.0 75.008102 69.0 75.008698 76.0 75.0093 52.0 75.009903 26.0 85.027901 53.0 85.028603 89.0 85.029404 94.0 85.030098 63.0 85.030899 32.0 113.023804 41.0 113.024902 50.0 113.0261 26.0 123.007103 47.0 123.0084 66.0 123.009697 53.0 123.011002 31.0 124.0159 48.0 124.017303 48.0 131.030807 28.0 131.032196 73.0 131.0336 121.0 131.035095 133.0 131.036499 90.0 131.037903 46.0 149.038696 44.0 149.040497 180.0 149.042206 490.0 149.0439 823.0 149.045593 999.0 149.047394 734.0 149.049103 413.0 149.050797 133.0 149.052505 38.0 165.0392 26.0 255.224594 38.0 255.2285 68.0 255.232407 93.0 255.236206 75.0 255.240097 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346479 PEPMASS=547.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 206.0427 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346479 SCANS=24940 59.013302 158.0 72.4767 152.0 73.029297 179.0 75.420898 131.0 100.539497 164.0 101.024101 262.0 103.003502 508.0 119.034897 258.0 121.706299 163.0 124.508797 158.0 137.411896 126.0 141.019501 174.0 143.0345 343.0 161.045807 508.0 179.056595 310.0 179.345596 149.0 205.036301 296.0 221.066803 199.0 278.485992 150.0 385.098602 183.0 476.537201 189.0 505.031006 171.0 547.15332 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346480 PEPMASS=236.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Phenyl-.beta.-alanine (delta mass: 71.9959 Da; putative annotation: N/A; putative formula: CN2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:3364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346480 SCANS=24941 91.054398 32.0 91.062103 13.0 93.035004 77.0 103.055199 574.0 103.068802 20.0 118.067398 33.0 119.049599 44.0 145.030106 16.0 146.570099 36.0 147.045502 999.0 150.057205 25.0 164.071106 973.0 192.069504 47.0 236.046097 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346481 PEPMASS=273.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 110.0734 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:46 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346481 SCANS=24942 57.034801 592.0 59.014099 999.0 69.033699 536.0 71.013199 322.0 71.049599 214.0 73.028999 212.0 80.102501 142.0 83.050102 292.0 85.029602 300.0 87.008698 347.0 87.044998 226.0 95.050499 207.0 97.0298 291.0 97.066299 296.0 99.045403 565.0 109.066299 218.0 111.045403 209.0 126.8993 145.0 141.324203 156.0 157.089005 183.0 168.534195 155.0 175.149704 345.0 193.1595 214.0 209.118393 176.0 211.0979 199.0 213.470306 657.0 227.202499 867.0 229.196594 200.0 237.149307 440.0 255.162201 145.0 255.196198 322.0 272.229706 163.0 273.104614 206.0 273.137085 592.0 273.17749 498.0 273.235413 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346482 PEPMASS=1353.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1174.3642 Da; putative annotation: N/A; putative formula: C84H42N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200506_neg_2:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346482 SCANS=24943 78.434601 176.0 83.012703 265.0 86.669502 154.0 89.023201 248.0 97.028397 408.0 101.0233 999.0 104.834801 167.0 111.349503 126.0 113.023598 523.0 119.0345 148.0 125.0233 187.0 143.034393 447.0 161.044296 990.0 161.378006 143.0 174.682495 152.0 179.055496 231.0 203.055893 244.0 221.065598 283.0 247.712494 142.0 266.764801 153.0 269.5047 149.0 284.300598 178.0 383.118103 326.0 543.536377 153.0 718.70343 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346483 PEPMASS=943.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 196.0488 Da; putative annotation: N/A; putative formula: C8H8N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_RC5_01_8366:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346483 SCANS=24944 84.991997 101.0 89.025803 79.0 95.048599 66.0 99.043503 296.0 101.023598 211.0 112.987 999.0 113.024002 118.0 119.032303 195.0 120.038498 77.0 143.031998 65.0 155.035507 84.0 161.048706 221.0 167.031494 540.0 173.043198 57.0 179.055099 516.0 201.032898 59.0 203.052002 221.0 203.773697 81.0 221.067703 497.0 225.036804 62.0 245.060196 71.0 263.067413 111.0 263.096985 210.0 287.075287 67.0 301.086212 62.0 305.08429 142.0 323.102203 160.0 339.026489 57.0 341.105194 106.0 345.103607 58.0 468.144989 60.0 473.162109 63.0 485.14801 132.0 486.177399 64.0 488.065704 60.0 489.118408 84.0 543.963013 108.0 629.183472 623.0 630.190674 101.0 647.195618 246.0 651.177185 98.0 729.254028 632.0 730.209778 86.0 730.25238 187.0 751.216492 122.0 797.213501 60.0 815.282471 64.0 829.298401 417.0 830.306885 95.0 851.305115 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346484 PEPMASS=359.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnusone (delta mass: 66.0533 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346484 SCANS=24945 59.013 18.0 78.9179 56.0 79.956497 25.0 80.915901 55.0 80.964302 42.0 81.033699 122.0 83.049301 999.0 96.959099 21.0 126.903503 15.0 127.039398 53.0 145.050201 68.0 159.065704 93.0 217.107803 70.0 225.058701 10.0 227.144104 12.0 243.176407 11.0 253.159698 11.0 254.987793 11.0 271.135712 22.0 271.1716 49.0 297.151703 11.0 297.187012 13.0 314.957092 14.0 315.089813 14.0 315.125305 19.0 315.160706 61.0 315.198395 29.0 327.134705 11.0 359.075989 13.0 359.113586 19.0 359.149109 88.0 359.189087 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346485 PEPMASS=361.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 212.0937 Da; putative annotation: N/A; putative formula: C13H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346485 SCANS=24946 34.965599 999.0 59.008999 666.0 61.9832 666.0 71.0075 333.0 75.003502 666.0 94.0252 333.0 96.961403 333.0 99.037201 333.0 101.061401 666.0 108.0401 666.0 110.0345 333.0 111.005203 333.0 135.031601 333.0 136.011597 333.0 145.021606 333.0 149.053604 666.0 151.038498 333.0 155.070496 333.0 160.032593 333.0 161.051193 666.0 162.060501 666.0 163.033401 333.0 187.055893 333.0 189.040894 666.0 190.010193 333.0 193.0112 333.0 195.078598 333.0 197.107605 333.0 199.105499 333.0 201.017807 333.0 206.060394 333.0 208.056396 666.0 213.136703 333.0 217.104706 333.0 219.055603 333.0 221.059097 999.0 223.138901 333.0 227.092606 333.0 229.089905 333.0 231.055405 333.0 233.022797 333.0 234.983505 333.0 255.109406 666.0 283.102295 666.0 301.129913 666.0 307.193695 666.0 325.205292 999.0 331.114288 666.0 343.133606 999.0 361.134186 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346486 PEPMASS=398.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 219.0751 Da; putative annotation: N/A; putative formula: C9H17NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346486 SCANS=24947 44.9944 126.0 45.991501 66.0 57.9725 191.0 59.014 191.0 61.986 520.0 71.010399 251.0 73.031898 191.0 75.0075 191.0 83.012299 126.0 85.027 251.0 86.019997 66.0 87.004303 562.0 88.0364 126.0 89.020203 419.0 95.006203 66.0 97.026398 191.0 97.829498 54.0 99.003502 66.0 100.036697 54.0 101.021698 999.0 111.010597 126.0 112.040604 251.0 113.024597 191.0 115.038498 126.0 119.030899 251.0 124.038002 66.0 125.021301 126.0 129.022202 66.0 130.050705 126.0 131.041397 66.0 138.052094 66.0 142.050201 66.0 143.036804 317.0 145.0457 66.0 161.044006 508.0 164.030807 66.0 170.051804 66.0 176.816101 66.0 177.040497 66.0 179.052597 191.0 188.059906 66.0 206.045197 54.0 212.057602 66.0 218.104706 191.0 250.094803 126.0 255.944901 66.0 277.927887 66.0 292.110413 54.0 310.108185 191.0 398.113586 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346487 PEPMASS=1411.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 1103.7498 Da; putative annotation: N/A; putative formula: C63H101N5O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:5733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346487 SCANS=24948 83.013199 111.0 87.007896 762.0 89.023399 161.0 97.028503 60.0 100.039597 128.0 101.023598 203.0 108.544502 55.0 112.039497 63.0 113.023399 117.0 119.0345 85.0 125.678001 57.0 126.054802 90.0 130.156494 59.0 142.050293 102.0 143.033905 103.0 161.045593 58.0 168.065399 63.0 179.054596 62.0 213.4319 236.0 290.087585 999.0 291.091614 203.0 443.637207 59.0 448.341888 60.0 593.566711 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346488 PEPMASS=699.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 520.1583 Da; putative annotation: N/A; putative formula: C25H28O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346488 SCANS=24949 57.0331 110.0 59.012501 221.0 67.017403 47.0 68.996803 80.0 69.033203 39.0 69.0644 33.0 69.609596 128.0 69.613701 72.0 71.012497 380.0 83.012398 35.0 85.028198 490.0 89.023003 119.0 95.012398 211.0 95.048897 73.0 96.776901 47.0 96.781998 54.0 101.023003 98.0 108.251999 40.0 111.007103 40.0 113.022903 999.0 119.033302 54.0 119.048798 46.0 121.027901 46.0 123.043503 132.0 139.002304 59.0 143.033798 98.0 150.030701 84.0 151.038406 120.0 161.044495 399.0 179.054703 101.0 189.164902 38.0 197.080704 79.0 203.5177 34.0 204.023407 36.0 222.654907 38.0 223.059296 64.0 224.649796 37.0 295.151215 41.0 367.847198 38.0 565.176819 505.0 699.213928 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346489 PEPMASS=226.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 1.9348 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346489 SCANS=24950 57.033901 160.0 60.657501 50.0 62.197701 59.0 63.881001 51.0 68.997803 132.0 71.013496 294.0 73.028801 57.0 75.136497 61.0 83.013298 126.0 85.029297 301.0 90.818199 58.0 99.008698 249.0 111.008797 788.0 112.988098 999.0 113.024597 82.0 115.004501 80.0 129.019394 642.0 139.111404 55.0 142.998306 130.0 165.090897 64.0 168.3694 64.0 173.008896 705.0 177.038193 129.0 191.019394 175.0 197.044998 158.0 207.047897 318.0 208.985107 100.0 215.964706 64.0 226.997406 419.0 227.056107 205.0 227.092606 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346490 PEPMASS=681.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 324.197 Da; putative annotation: N/A; putative formula: C17H29N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:5199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346490 SCANS=24951 209.118805 25.0 227.145798 49.0 235.097107 14.0 239.145401 36.0 259.134705 11.0 271.13501 191.0 287.129913 11.0 295.208405 87.0 311.201996 15.0 313.146606 18.0 313.218414 10.0 327.198212 56.0 329.213806 14.0 339.197906 999.0 355.193298 51.0 356.200287 12.0 357.20929 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346491 PEPMASS=888.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 547.5295 Da; putative annotation: N/A; putative formula: C32H65N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SFG-WM_n:scan:5186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346491 SCANS=24952 85.028297 169.0 89.023201 715.0 101.023499 859.0 113.023201 476.0 115.865799 137.0 119.034103 244.0 132.893295 168.0 138.5401 150.0 212.921097 999.0 281.248291 180.0 283.264404 225.0 305.040985 296.0 495.389404 172.0 538.544189 193.0 564.540588 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346492 PEPMASS=240.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305188 Harmol (delta mass: 43.908 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_12HRS_E_LIPID_044_NEG_24April17_Polaroid_HSST-T3-A923:scan:19149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346492 SCANS=24953 146.028702 247.0 151.108994 288.0 154.746399 246.0 182.031403 298.0 196.115799 221.0 197.0811 999.0 223.149704 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346493 PEPMASS=208.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 41.9858 Da; putative annotation: N/A; putative formula: H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_12HRS_A_LIPID_020_NEG_24Jun16_Legolas_HSS-T3_A925:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346493 SCANS=24954 110.071297 127.0 150.018707 181.0 164.048096 326.0 166.093903 999.0 178.236801 162.0 181.139496 742.0 190.115906 233.0 190.950607 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346494 PEPMASS=702.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 320.344 Da; putative annotation: N/A; putative formula: C23H44) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096845_n:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346494 SCANS=24955 52.271 206.0 53.8484 164.0 59.012299 999.0 71.012199 448.0 89.022903 949.0 93.501099 234.0 101.022797 672.0 112.984001 752.0 119.033401 501.0 146.279404 208.0 171.680099 211.0 184.060593 333.0 197.185699 209.0 337.350006 299.0 438.396393 320.0 528.777527 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346495 PEPMASS=773.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 334.2139 Da; putative annotation: N/A; putative formula: C20H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346495 SCANS=24956 134.038895 25.0 135.044098 21.0 143.037292 11.0 149.060699 78.0 175.036102 39.0 191.070404 16.0 193.050095 29.0 209.076797 13.0 223.061798 31.0 235.057205 26.0 263.15329 22.0 274.095001 51.0 289.118103 432.0 295.083191 39.0 316.16861 85.0 333.143402 33.0 337.093506 119.0 436.226501 277.0 436.261597 52.0 439.187988 999.0 440.192108 24.0 466.242493 25.0 598.264282 11.0 598.280823 31.0 628.290283 86.0 773.352478 25.0 773.487915 19.0 773.5271 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346496 PEPMASS=303.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 78.0391 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346496 SCANS=24957 57.0336 110.0 59.012901 229.0 69.033798 91.0 71.013 157.0 72.992302 323.0 73.028503 259.0 75.007797 290.0 83.0494 103.0 85.028397 283.0 87.008003 273.0 87.044197 183.0 95.049202 121.0 97.028503 105.0 97.065002 83.0 99.044197 149.0 101.023399 111.0 111.044098 117.0 113.023499 157.0 113.060097 73.0 115.039101 108.0 121.065201 85.0 123.0439 132.0 123.080704 114.0 125.059502 91.0 139.075607 100.0 141.054794 85.0 141.091599 99.0 143.070602 83.0 147.028702 70.0 151.076294 111.0 153.055496 107.0 153.091705 81.0 155.071396 104.0 167.071793 82.0 169.085907 96.0 181.086105 74.0 209.080505 94.0 210.055603 146.0 216.102905 76.0 220.269806 330.0 225.067001 344.0 228.067902 87.0 241.107101 99.0 242.084 263.0 253.060303 252.0 259.113007 85.0 285.095215 198.0 285.131287 126.0 303.106201 999.0 303.144012 722.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346497 PEPMASS=444.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 264.2447 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:6900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346497 SCANS=24958 58.028301 38.0 58.194599 15.0 60.0121 14.0 66.190201 14.0 71.380798 14.0 72.007698 26.0 74.023201 16.0 91.800499 56.0 93.033096 41.0 107.048897 114.0 116.926399 23.0 119.049004 118.0 125.094902 17.0 127.565903 17.0 136.076202 18.0 163.038696 176.0 168.140701 17.0 180.065598 999.0 280.266296 28.0 292.265686 30.0 362.491486 19.0 400.321411 120.0 444.313599 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346498 PEPMASS=703.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 542.1842 Da; putative annotation: N/A; putative formula: C34H26N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2110167_neg:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346498 SCANS=24959 52.695999 45.0 53.103699 46.0 56.985901 47.0 59.013401 600.0 71.013603 498.0 75.156898 52.0 83.013603 77.0 85.029297 90.0 87.008598 71.0 89.024399 999.0 95.013901 83.0 97.029297 57.0 101.024399 503.0 103.719299 50.0 108.521202 52.0 113.024498 696.0 117.735901 47.0 119.034798 272.0 125.024399 122.0 129.802704 50.0 143.034897 606.0 161.045395 153.0 179.055695 151.0 184.603302 50.0 191.069794 53.0 207.6483 51.0 215.000107 54.0 230.449402 53.0 235.082108 283.0 278.364014 46.0 379.12439 136.0 515.802795 52.0 694.822571 55.0 703.228882 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346499 PEPMASS=487.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 26.0374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098335_n:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346499 SCANS=24960 52.0658 55.0 59.009701 91.0 59.012402 999.0 61.226501 61.0 68.945198 57.0 71.012299 108.0 72.928802 58.0 75.007698 84.0 84.490601 57.0 99.043701 72.0 100.721199 63.0 101.022697 99.0 111.080002 153.0 111.315598 60.0 125.0961 316.0 128.944199 71.0 139.075699 85.0 155.311996 79.0 171.101807 94.0 173.081604 155.0 187.096603 425.0 201.113403 98.0 209.118195 141.0 217.748795 79.0 261.134613 157.0 299.166107 536.0 398.610199 72.0 461.221191 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346500 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346500 SCANS=24961 57.0336 102.0 59.013 264.0 69.0336 109.0 71.012802 281.0 72.992104 786.0 73.028503 562.0 75.007797 446.0 83.049202 149.0 85.028503 409.0 87.007698 226.0 87.044098 168.0 89.023499 112.0 97.028503 225.0 97.064697 126.0 99.008003 81.0 99.044296 285.0 101.023598 236.0 109.028397 79.0 109.065201 151.0 111.044296 170.0 113.023598 182.0 113.060204 143.0 115.039299 138.0 117.0186 157.0 123.044403 114.0 125.059898 210.0 127.039497 103.0 127.075798 130.0 129.054504 99.0 131.034897 108.0 135.045105 85.0 137.059906 119.0 139.0392 85.0 139.075806 129.0 141.054001 115.0 151.039398 81.0 151.076401 135.0 155.070694 260.0 177.040298 685.0 211.097198 82.0 219.800095 376.0 246.114807 96.0 271.108185 85.0 289.119507 265.0 297.099915 122.0 297.134308 85.0 315.106506 139.0 315.144012 172.0 333.113586 999.0 333.155212 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346501 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0685 Da; putative annotation: D-Pinitol; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0139:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346501 SCANS=24962 75.008301 78.0 78.958603 46.0 80.964699 32.0 81.034203 49.0 83.013603 116.0 85.029297 509.0 87.008598 316.0 89.0243 215.0 95.013802 49.0 95.050003 42.0 97.029503 113.0 99.008904 112.0 99.044899 47.0 101.018097 36.0 101.024498 666.0 101.060402 32.0 103.040199 62.0 109.029503 87.0 111.008904 91.0 111.045502 54.0 112.040604 42.0 113.024597 498.0 115.039902 46.0 119.034798 70.0 122.061699 36.0 125.024696 66.0 127.0401 47.0 129.019302 69.0 129.055893 124.0 131.034897 66.0 137.061203 38.0 143.035004 54.0 161.045807 400.0 161.058807 41.0 163.061493 133.0 163.076797 52.0 163.113907 46.0 175.061798 32.0 177.077499 194.0 177.091599 37.0 189.092606 65.0 193.072006 297.0 205.071701 48.0 207.087296 65.0 251.102402 39.0 295.088104 125.0 295.121704 48.0 321.112305 30.0 339.088898 405.0 339.129608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346502 PEPMASS=631.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 452.2212 Da; putative annotation: 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C20H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346502 SCANS=24963 89.023102 202.0 95.012299 131.0 97.028297 41.0 99.007797 340.0 101.0233 999.0 103.038902 64.0 111.007797 40.0 112.984398 78.0 113.0233 835.0 119.033699 209.0 125.0233 418.0 128.033905 38.0 129.018204 87.0 131.033798 408.0 137.022797 144.0 139.002594 72.0 143.033798 329.0 145.0495 73.0 151.002502 71.0 157.013107 106.0 159.028793 85.0 161.044693 418.0 163.060196 151.0 167.033798 65.0 171.101807 90.0 178.997803 70.0 179.055603 40.0 191.018906 69.0 205.071396 293.0 209.117798 121.0 221.067001 118.0 235.082108 99.0 253.092896 157.0 259.06189 158.0 269.045013 195.0 287.055786 89.0 297.076996 104.0 327.21759 359.0 328.220398 81.0 329.233002 103.0 350.235504 63.0 437.187012 118.0 455.197113 113.0 469.332489 94.0 485.242096 188.0 485.741699 202.0 487.342896 108.0 569.349304 60.0 601.37677 121.0 602.378418 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346503 PEPMASS=265.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 72.0246 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_posneg:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346503 SCANS=24964 59.013 231.0 59.013199 407.0 59.013401 556.0 59.013699 460.0 59.013901 271.0 68.997101 107.0 68.997398 301.0 68.997704 536.0 68.998001 739.0 68.998199 620.0 68.998497 368.0 68.998802 131.0 71.0131 229.0 71.013397 415.0 71.013603 584.0 71.013901 505.0 71.014198 303.0 71.014503 113.0 72.9925 103.0 72.992798 167.0 72.993103 187.0 72.993401 127.0 73.029099 117.0 73.029404 132.0 73.029701 91.0 87.007896 215.0 87.008301 518.0 87.008598 850.0 87.009003 999.0 87.009399 712.0 87.009804 385.0 87.010201 103.0 101.023499 132.0 101.024002 240.0 101.024498 331.0 101.025002 276.0 101.025497 164.0 112.050697 202.0 112.051201 354.0 112.051804 474.0 112.052299 382.0 112.052902 226.0 112.987396 188.0 112.987999 293.0 112.988503 297.0 112.989098 190.0 161.045593 99.0 265.090515 91.0 265.092499 135.0 265.094604 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346504 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 206.0944 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346504 SCANS=24965 57.0336 434.0 59.012798 647.0 69.033699 209.0 71.012802 310.0 72.992203 681.0 73.028503 931.0 75.007698 500.0 83.012901 200.0 85.028503 200.0 87.007896 770.0 95.0495 330.0 97.028603 344.0 99.044601 199.0 101.023399 263.0 107.049004 278.0 109.028397 334.0 109.065002 224.0 113.0233 288.0 115.038696 218.0 123.044502 358.0 125.060204 233.0 135.080307 212.0 137.060104 284.0 139.075806 201.0 141.054703 204.0 149.060501 260.0 151.075806 225.0 161.096497 216.0 163.075195 221.0 165.055603 307.0 173.095596 272.0 175.112 265.0 177.091797 227.0 187.074203 206.0 193.087204 218.0 201.128098 233.0 203.1082 211.0 205.084702 250.0 217.121506 363.0 218.995605 497.0 219.022507 792.0 219.102097 302.0 233.118896 400.0 247.134506 283.0 277.108398 263.0 277.142792 303.0 303.157013 332.0 365.162109 274.0 397.141693 999.0 397.191803 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346505 PEPMASS=569.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 378.1675 Da; putative annotation: N/A; putative formula: C20H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346505 SCANS=24966 59.0131 244.0 64.716499 68.0 71.013199 198.0 73.0289 170.0 73.9795 70.0 85.029198 184.0 86.5187 75.0 89.024002 138.0 91.914299 227.0 93.034203 90.0 99.0084 149.0 101.0242 584.0 111.008499 100.0 112.985802 129.0 113.024399 192.0 114.912201 78.0 123.008797 72.0 125.024101 360.0 135.045303 179.0 146.8983 72.0 149.024796 76.0 157.402695 83.0 161.024704 73.0 161.046005 84.0 161.060699 149.0 163.0401 99.0 165.019104 199.0 166.998795 99.0 167.1138 78.0 169.014099 938.0 175.793198 76.0 179.034897 443.0 180.043198 508.0 181.087097 270.0 182.090897 86.0 191.056107 315.0 194.058105 134.0 195.065994 999.0 196.069702 91.0 196.385605 76.0 210.053101 84.0 225.076797 186.0 233.009201 206.0 240.227097 73.0 249.041504 84.0 300.999115 350.0 343.140015 112.0 357.182098 79.0 495.950287 88.0 531.887573 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346506 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346506 SCANS=24967 57.033501 279.0 59.012798 539.0 69.033501 195.0 71.012703 353.0 72.992104 773.0 73.028397 711.0 75.007599 576.0 81.0336 195.0 83.012398 230.0 85.028397 582.0 87.007599 570.0 97.028297 466.0 99.0075 311.0 99.0438 411.0 101.0233 340.0 109.028503 303.0 109.064499 239.0 111.008102 200.0 111.0439 466.0 113.023201 270.0 115.038696 305.0 121.064697 226.0 123.0439 314.0 125.023598 270.0 125.059402 203.0 127.039001 189.0 133.064804 195.0 137.059601 329.0 139.039001 199.0 147.080795 210.0 149.060104 218.0 151.039001 213.0 151.074905 226.0 153.054794 334.0 163.074997 243.0 165.054092 264.0 175.075104 243.0 179.070099 220.0 181.049301 218.0 189.0923 237.0 191.071503 276.0 193.050507 207.0 201.091507 214.0 205.087097 189.0 215.107803 195.0 217.086502 263.0 220.712601 676.0 231.1035 201.0 411.166901 242.0 457.176697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346507 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 272.1055 Da; putative annotation: N/A; putative formula: C9H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346507 SCANS=24968 53.583599 243.0 55.549599 213.0 57.033501 293.0 59.012901 594.0 68.994301 311.0 71.012802 393.0 72.992203 642.0 73.028503 999.0 75.007599 396.0 83.012901 402.0 84.309097 222.0 85.028099 318.0 87.007896 509.0 87.044296 276.0 97.028603 682.0 98.717903 244.0 101.023399 417.0 104.550201 228.0 109.028702 364.0 111.044502 482.0 112.984703 418.0 113.023903 373.0 116.928101 415.0 121.029503 256.0 121.064598 308.0 121.172699 239.0 125.023399 414.0 153.055695 349.0 165.055695 317.0 167.071594 216.0 170.072601 240.0 217.087097 281.0 225.677399 448.0 271.099487 386.0 465.213013 275.0 509.169586 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346508 PEPMASS=525.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 319.0843 Da; putative annotation: N/A; putative formula: C19H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:24_b1t2__double_KO:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346508 SCANS=24969 55.778099 16.0 63.8041 18.0 71.718498 21.0 79.467499 24.0 98.4505 17.0 99.261803 18.0 99.634697 17.0 132.055695 380.0 144.055801 179.0 150.878204 19.0 162.066498 312.0 168.080597 23.0 176.057007 36.0 188.0466 27.0 204.052094 169.0 206.056702 999.0 210.028503 21.0 368.347412 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346509 PEPMASS=443.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 294.1842 Da; putative annotation: N/A; putative formula: C18H30O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D5:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346509 SCANS=24970 57.033901 68.0 59.013302 307.0 62.145802 34.0 69.8908 35.0 71.013397 231.0 73.029099 181.0 81.034203 63.0 83.013397 77.0 83.050003 67.0 85.029198 231.0 87.044998 77.0 89.024498 51.0 91.917 46.0 97.029198 75.0 97.065804 51.0 99.008904 57.0 99.045097 49.0 101.024498 574.0 110.184196 38.0 111.081703 120.0 113.024597 281.0 115.076897 43.0 123.081802 43.0 125.060799 85.0 125.097198 951.0 131.035202 393.0 133.781906 50.0 137.061005 58.0 137.097198 93.0 153.091705 43.0 155.071701 60.0 155.107895 667.0 159.030502 68.0 161.046097 171.0 171.103394 107.0 181.087906 83.0 187.097595 672.0 197.1185 47.0 199.098099 127.0 201.1129 97.0 245.060699 40.0 246.394897 44.0 261.134796 181.0 291.181488 999.0 423.224487 143.0 443.223694 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346510 PEPMASS=441.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 72.0367 Da; putative annotation: N/A; putative formula: C7H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_5:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346510 SCANS=24971 51.241798 332.0 59.0126 559.0 71.012703 399.0 72.992203 380.0 73.028297 350.0 80.915802 445.0 80.963699 326.0 83.750603 319.0 85.028503 479.0 87.007698 503.0 89.046799 341.0 111.0448 365.0 113.023598 589.0 160.841599 938.0 162.838699 475.0 225.714294 425.0 335.116913 350.0 441.098114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346511 PEPMASS=841.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.2416 Da; putative annotation: N/A; putative formula: C36H36N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346511 SCANS=24972 59.013599 62.0 71.013901 181.0 78.959099 95.0 82.723503 47.0 83.013802 66.0 85.029503 138.0 87.008698 101.0 89.024597 177.0 95.013901 59.0 96.960098 999.0 99.008698 59.0 100.278603 49.0 101.024696 74.0 110.067398 49.0 110.235397 50.0 113.024498 940.0 125.000999 137.0 126.055603 61.0 137.2827 46.0 139.115005 47.0 156.443604 47.0 161.045807 218.0 171.007294 52.0 216.033707 47.0 221.247498 72.0 340.03009 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346512 PEPMASS=419.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 226.0481 Da; putative annotation: N/A; putative formula: C10H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346512 SCANS=24973 55.168999 91.0 56.563 123.0 59.013199 261.0 65.310799 98.0 71.013199 296.0 72.992599 575.0 87.0084 435.0 115.003799 432.0 135.029907 142.0 167.035202 300.0 172.6129 112.0 175.024902 999.0 223.024399 241.0 270.200989 128.0 301.058014 133.0 313.46521 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346513 PEPMASS=265.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 95.9698 Da; putative annotation: N/A; putative formula: O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:9_VNL:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346513 SCANS=24974 121.028603 58.0 136.015793 546.0 137.018997 24.0 151.039398 999.0 179.019196 12.0 191.992096 11.0 204.998505 17.0 237.025406 125.0 249.996399 12.0 264.889801 15.0 265.020599 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346514 PEPMASS=831.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384571-01!(E)-3-(4-hydroxyphenyl)-N-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide (delta mass: 45.9984 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3218:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346514 SCANS=24975 145.0271 768.0 174.090698 439.0 399.22821 453.0 459.241791 246.0 545.247009 904.0 665.309326 966.0 785.364807 999.0 786.412598 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346515 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 260.1056 Da; putative annotation: N/A; putative formula: C8H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_5:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346515 SCANS=24976 57.033699 362.0 59.012798 644.0 71.012901 333.0 72.992104 384.0 73.028503 999.0 75.007797 266.0 78.958099 307.0 79.956398 280.0 80.964104 643.0 85.028297 367.0 87.007698 537.0 87.044296 305.0 95.049202 353.0 97.028503 300.0 99.007797 321.0 99.043999 250.0 101.023598 269.0 107.049202 301.0 109.028702 328.0 109.064903 245.0 111.007896 270.0 111.044197 344.0 113.023399 411.0 116.927498 257.0 121.065201 277.0 123.044502 364.0 125.0243 420.0 125.059799 361.0 137.060196 459.0 139.0392 338.0 151.039505 261.0 151.076004 276.0 161.060196 300.0 163.076004 252.0 189.092407 295.0 201.091797 301.0 215.106903 352.0 229.088303 311.0 229.123703 263.0 231.102707 338.0 245.1185 244.0 257.118713 322.0 259.098511 297.0 271.134094 296.0 289.145691 248.0 301.109009 241.0 315.123291 338.0 333.135986 255.0 453.134888 313.0 497.155701 936.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346516 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 302.116 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346516 SCANS=24977 57.0336 214.0 59.013 524.0 71.0131 291.0 72.992302 662.0 73.028603 999.0 75.008003 331.0 83.0131 191.0 85.028603 403.0 87.007797 502.0 97.028603 362.0 99.007797 373.0 99.044098 345.0 101.023598 369.0 109.028503 225.0 111.007797 247.0 111.044098 309.0 113.023201 252.0 113.059898 213.0 115.039299 205.0 115.919601 210.0 116.927803 326.0 121.065102 188.0 123.043999 364.0 125.023399 326.0 125.060402 216.0 127.038696 198.0 133.065002 219.0 137.059692 312.0 139.039505 217.0 149.059906 325.0 153.055099 219.0 163.076202 249.0 165.055206 207.0 177.091797 192.0 179.070602 259.0 189.092194 263.0 201.091202 192.0 205.086899 200.0 217.0867 279.0 220.8405 465.0 229.122894 192.0 257.118713 341.0 271.131195 200.0 287.128815 243.0 299.129303 255.0 301.108795 316.0 313.145599 188.0 315.124695 253.0 343.15741 201.0 495.157501 673.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346517 PEPMASS=375.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-[2-(3-quinolinyl)-4-pyridinyl]- (delta mass: 36.0149 Da; putative annotation: N/A; putative formula: C2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_25:scan:3464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346517 SCANS=24978 238.908798 13.0 306.857391 38.0 337.3125 42.0 338.096893 18.0 339.117798 999.0 357.132385 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346518 PEPMASS=1035.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 872.477 Da; putative annotation: N/A; putative formula: C44H72O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346518 SCANS=24979 53.966702 23.0 59.012199 999.0 71.012299 270.0 73.028 226.0 81.033096 48.0 85.028 347.0 85.812599 27.0 87.007202 29.0 87.044098 29.0 89.023201 149.0 91.865303 90.0 95.215302 29.0 97.028 51.0 98.274803 29.0 99.0438 116.0 101.022903 318.0 103.038498 72.0 108.020203 50.0 108.832603 27.0 109.028397 63.0 111.223 29.0 111.281998 32.0 112.984299 52.0 115.038696 58.0 126.031097 143.0 127.038902 82.0 129.3396 30.0 140.924301 30.0 143.033997 38.0 145.0495 352.0 162.951202 30.0 291.030396 30.0 339.737701 31.0 597.363281 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346519 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 358.1413 Da; putative annotation: N/A; putative formula: C20H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346519 SCANS=24980 53.786598 24.0 56.0914 25.0 57.033001 78.0 59.009602 44.0 59.012402 457.0 71.012398 314.0 73.028099 192.0 85.028 127.0 86.972099 28.0 89.022903 363.0 91.955299 29.0 101.023003 360.0 102.319099 26.0 104.289703 29.0 113.023201 184.0 117.4123 29.0 119.033699 74.0 120.080803 32.0 123.0438 29.0 137.023605 35.0 142.144897 30.0 161.0439 41.0 167.070694 35.0 179.055603 33.0 181.050201 65.0 197.045197 86.0 199.133301 70.0 225.075104 38.0 237.218506 31.0 243.123795 167.0 286.221893 33.0 311.091797 56.0 326.116302 66.0 327.088409 49.0 330.112488 113.0 341.140503 90.0 344.127014 137.0 345.134613 999.0 357.136292 215.0 359.150513 772.0 389.161499 117.0 404.142212 40.0 521.203979 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346520 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346520 SCANS=24981 57.033199 133.0 57.0639 36.0 59.012501 613.0 63.303299 31.0 71.012497 549.0 72.991699 93.0 73.028 48.0 75.007401 189.0 79.955704 198.0 85.028099 849.0 85.939301 33.0 87.0028 46.0 87.007301 305.0 89.023003 130.0 89.307999 36.0 91.806999 49.0 95.012299 138.0 97.506897 39.0 99.007401 262.0 106.598503 42.0 109.027802 65.0 111.043503 86.0 113.023102 577.0 115.002098 48.0 117.018097 124.0 121.027802 50.0 122.0355 78.0 129.017899 75.0 134.036102 59.0 135.044098 200.0 136.051697 999.0 151.075302 515.0 185.059296 46.0 188.048401 51.0 203.070694 391.0 203.107193 56.0 232.0737 345.0 245.081894 101.0 247.061295 170.0 247.097198 760.0 247.134094 50.0 302.56601 41.0 327.053589 276.0 327.108093 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346521 PEPMASS=901.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 594.2413 Da; putative annotation: N/A; putative formula: C33H34N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8353:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346521 SCANS=24982 97.029701 14.0 101.024902 43.0 119.050797 626.0 120.052498 14.0 125.0252 125.0 127.040604 18.0 143.035095 26.0 145.047394 26.0 163.061005 307.0 205.073303 22.0 247.082001 35.0 289.095703 19.0 307.104095 999.0 308.108002 44.0 427.161987 115.0 428.160706 10.0 473.167389 194.0 474.171814 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346522 PEPMASS=595.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 226.1645 Da; putative annotation: N/A; putative formula: C8H18N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ159_neg_1:scan:4340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346522 SCANS=24983 50.573502 245.0 59.012901 721.0 59.485901 273.0 62.938599 233.0 71.012901 627.0 72.991997 542.0 75.007797 950.0 79.956703 269.0 85.028603 684.0 87.007896 354.0 88.408501 265.0 96.959503 289.0 104.172997 259.0 112.226898 239.0 113.023499 999.0 174.503494 253.0 225.1474 689.0 225.170502 299.0 287.976715 274.0 330.531006 254.0 367.546692 307.0 551.245117 964.0 595.242676 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346523 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 198.1049 Da; putative annotation: N/A; putative formula: C7H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ60_neg_1:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346523 SCANS=24984 57.033699 461.0 59.012901 870.0 61.855801 201.0 64.204903 227.0 71.012703 267.0 72.992302 485.0 73.028503 392.0 79.956001 237.0 80.964203 370.0 83.0494 320.0 85.028603 655.0 86.408997 204.0 87.007698 505.0 95.049301 213.0 96.959 764.0 97.028603 360.0 99.007896 385.0 99.043701 306.0 101.023598 224.0 109.028999 341.0 109.0644 243.0 111.044502 285.0 113.023697 333.0 115.038902 336.0 116.928101 649.0 121.065201 297.0 123.044403 329.0 123.0802 234.0 125.059998 290.0 126.904404 999.0 135.081802 232.0 151.111496 233.0 215.106705 243.0 225.204803 511.0 346.365112 239.0 523.186523 629.0 549.209106 257.0 567.171692 918.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346524 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 61.0165 Da; putative annotation: N/A; putative formula: CH3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D120_NEG:scan:2655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346524 SCANS=24985 71.013298 999.0 73.028702 309.0 74.032204 160.0 74.514 78.0 77.825203 93.0 84.6903 78.0 85.028603 238.0 89.023697 777.0 95.0131 165.0 101.023804 666.0 109.367401 76.0 113.023903 524.0 119.034401 391.0 119.542702 77.0 122.120102 79.0 134.918106 262.0 139.372406 89.0 145.264099 88.0 148.756607 92.0 148.779297 116.0 148.803802 123.0 161.044403 219.0 162.047897 478.0 173.409897 85.0 173.471405 166.0 182.934692 85.0 201.560303 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346525 PEPMASS=357.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Ile (delta mass: 113.0842 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH1_3:scan:2753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346525 SCANS=24986 72.926598 11.0 96.007401 66.0 98.023003 111.0 109.015701 26.0 129.102097 92.0 130.085693 524.0 131.089096 23.0 155.117905 19.0 165.102295 35.0 166.086502 41.0 183.112503 90.0 210.078094 136.0 226.118698 999.0 227.102097 79.0 314.026611 13.0 340.188507 19.0 357.043304 18.0 357.218506 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346526 PEPMASS=890.684 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 739.6232 Da; putative annotation: N/A; putative formula: C46H81N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SPC-WM_n:scan:7432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346526 SCANS=24987 89.023399 844.0 101.023697 999.0 113.023903 399.0 119.033897 456.0 151.060898 407.0 180.594406 410.0 185.263504 469.0 224.138702 473.0 244.216797 403.0 305.027496 893.0 341.369507 381.0 430.362396 443.0 581.037781 433.0 674.647217 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346527 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxymorphine (delta mass: 157.3759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S009:scan:26065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346527 SCANS=24988 199.041702 19.0 211.065399 15.0 215.094299 23.0 231.093903 15.0 237.046005 26.0 238.054306 29.0 238.087402 26.0 239.059006 69.0 239.088501 29.0 240.059402 31.0 252.068207 19.0 253.079193 22.0 253.1073 101.0 254.114899 46.0 266.084198 16.0 267.085907 16.0 281.097687 34.0 281.116608 43.0 281.241394 18.0 282.084015 23.0 282.113586 999.0 283.116486 204.0 284.128113 29.0 285.109497 17.0 298.105804 34.0 310.149994 15.0 369.170593 19.0 415.184814 14.0 415.239594 17.0 429.789612 46.0 431.151611 428.0 431.193512 30.0 432.153595 112.0 433.133911 14.0 433.156494 35.0 451.215912 14.0 452.300293 18.0 453.165009 23.0 454.229492 18.0 455.187103 49.0 457.230713 22.0 457.266602 42.0 457.735901 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346528 PEPMASS=357.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 180.1155 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_1:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346528 SCANS=24989 57.033699 248.0 59.012901 588.0 71.0131 181.0 72.991997 245.0 73.028503 285.0 80.964401 647.0 81.033699 191.0 83.049301 248.0 85.028702 431.0 87.007698 597.0 87.044098 198.0 95.0494 218.0 97.028603 189.0 99.044098 309.0 111.044098 264.0 113.059898 212.0 121.065102 152.0 123.044296 298.0 125.060303 356.0 127.039703 193.0 137.059906 395.0 139.0392 245.0 139.075897 240.0 141.055801 185.0 149.060806 179.0 151.039993 179.0 151.0755 229.0 153.092194 192.0 161.095993 195.0 163.076401 190.0 165.055405 152.0 165.0914 209.0 169.0513 140.0 177.091705 179.0 179.106598 208.0 183.065994 166.0 189.092407 163.0 191.106003 204.0 205.123505 179.0 207.102493 251.0 210.663895 156.0 221.118607 147.0 223.7509 176.0 225.056702 207.0 267.125305 145.0 311.113892 326.0 311.151703 307.0 357.068298 564.0 357.114502 999.0 357.15799 721.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346529 PEPMASS=286.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Etilefrine (delta mass: 105.9895 Da; putative annotation: N/A; putative formula: C2H2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:6123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346529 SCANS=24990 93.738098 11.0 94.031998 409.0 95.038002 13.0 95.740997 14.0 96.047798 223.0 97.031799 35.0 108.047798 23.0 109.018898 164.0 110.026001 270.0 111.010803 26.0 122.025497 31.0 123.033997 999.0 130.088898 68.0 136.040604 128.0 137.050003 11.0 137.097595 55.0 138.096603 13.0 150.098801 22.0 152.110504 54.0 162.092804 166.0 165.083099 87.0 178.088501 89.0 179.098206 85.0 179.533005 15.0 180.105606 684.0 224.094604 236.0 268.0784 56.0 268.093506 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346530 PEPMASS=507.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 316.2406 Da; putative annotation: N/A; putative formula: C21H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346530 SCANS=24991 57.033901 223.0 59.013199 790.0 68.997704 400.0 69.033997 167.0 71.013298 589.0 71.049698 137.0 72.992599 187.0 73.029099 205.0 81.034401 102.0 83.013603 123.0 85.029297 405.0 87.008499 770.0 92.039398 130.0 95.050102 999.0 97.029297 285.0 101.021698 371.0 107.0448 272.0 111.036697 140.0 121.0504 331.0 123.029297 333.0 125.045601 180.0 135.030304 370.0 137.046997 238.0 147.031601 130.0 148.039398 218.0 149.048004 457.0 151.0271 104.0 153.042999 121.0 161.048599 278.0 163.063797 389.0 173.050507 161.0 175.065903 150.0 179.133408 960.0 187.066406 112.0 191.061203 495.0 227.102005 187.0 231.170807 110.0 259.170197 642.0 283.206909 624.0 317.212585 858.0 325.218811 284.0 335.224792 420.0 343.227203 104.0 383.259003 243.0 385.2388 148.0 387.254211 142.0 401.269989 308.0 411.255005 177.0 429.264099 614.0 507.296997 532.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346531 PEPMASS=311.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 130.0526 Da; putative annotation: N/A; putative formula: C8H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:fumigatus+Cu_WT_pos:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346531 SCANS=24992 54.898102 59.0 55.525101 62.0 55.794399 54.0 59.012501 156.0 61.986801 127.0 69.032898 66.0 71.012299 220.0 73.027901 81.0 75.007202 322.0 85.028 194.0 87.007599 101.0 87.043701 86.0 89.022903 192.0 92.023102 96.0 101.022903 222.0 113.023003 204.0 113.612801 74.0 115.038696 83.0 124.038902 102.0 125.022697 130.0 126.018303 307.0 127.0392 70.0 129.018494 77.0 129.054199 464.0 130.086105 174.0 131.033707 670.0 131.070206 179.0 146.960495 197.0 149.022293 87.0 151.038696 78.0 151.123596 69.0 153.277405 89.0 159.0448 60.0 163.039902 72.0 174.955307 437.0 195.027802 70.0 199.181198 181.0 206.205093 79.0 243.170807 999.0 249.0392 105.0 265.092804 485.0 281.113586 190.0 293.031403 93.0 311.040314 219.0 311.077301 280.0 311.123413 246.0 311.158508 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346532 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 254.1158 Da; putative annotation: N/A; putative formula: C6H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346532 SCANS=24993 57.033699 275.0 57.034199 448.0 57.034599 523.0 57.035 375.0 59.012798 262.0 59.013199 500.0 59.013699 751.0 59.014099 733.0 59.0145 461.0 61.9879 252.0 61.9883 297.0 71.013603 240.0 71.014198 238.0 73.0289 335.0 73.029503 415.0 73.030098 306.0 87.006897 372.0 87.007698 692.0 87.0084 999.0 87.009201 896.0 87.010002 546.0 87.010696 221.0 87.044403 214.0 87.045197 231.0 89.0233 274.0 89.024002 391.0 89.024803 344.0 97.064201 260.0 97.065201 418.0 97.066101 462.0 97.067001 313.0 99.044601 216.0 113.059998 271.0 113.061096 297.0 127.039299 286.0 127.040703 302.0 143.069199 272.0 143.070908 387.0 143.072495 334.0 145.050293 300.0 145.051895 271.0 159.065399 263.0 159.067307 231.0 371.160889 264.0 371.167694 287.0 371.19519 234.0 371.201996 442.0 371.208801 645.0 371.215607 550.0 371.222412 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346533 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346533 SCANS=24994 57.0336 262.0 59.0131 468.0 60.679501 219.0 66.717697 225.0 72.991997 299.0 85.027901 283.0 87.007401 999.0 88.310799 235.0 113.023003 358.0 116.003998 235.0 125.022003 394.0 178.288193 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346534 PEPMASS=705.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 524.3722 Da; putative annotation: N/A; putative formula: C31H56O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346534 SCANS=24995 53.756302 97.0 55.311298 90.0 57.0336 122.0 59.012798 659.0 61.987598 98.0 65.0317 103.0 68.994202 153.0 71.012604 240.0 72.991997 236.0 73.028099 252.0 75.007797 234.0 85.028297 240.0 87.007599 311.0 87.044296 139.0 89.023102 219.0 93.418503 124.0 98.186699 135.0 99.007599 193.0 99.5588 103.0 101.0233 259.0 103.038803 174.0 109.597504 110.0 112.984802 271.0 115.038803 309.0 121.028397 255.0 127.039001 190.0 131.033798 409.0 134.046402 136.0 143.0345 473.0 155.499695 128.0 161.059799 227.0 163.059799 248.0 200.0923 342.0 205.050095 202.0 205.070694 449.0 223.9711 107.0 225.185898 999.0 226.188705 187.0 303.303894 260.0 317.173096 129.0 327.291199 192.0 332.873291 135.0 390.102997 121.0 430.223114 128.0 705.577087 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346535 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 124.0532 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S70_neg_1:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346535 SCANS=24996 57.0336 239.0 59.012798 428.0 71.012901 337.0 72.992203 305.0 73.028397 493.0 75.007797 243.0 78.917702 197.0 78.985199 173.0 79.956596 182.0 80.964203 373.0 83.0495 178.0 85.028397 604.0 87.007797 506.0 87.043999 238.0 89.023499 226.0 89.891502 160.0 95.049103 325.0 97.0289 411.0 99.044197 430.0 111.043602 319.0 113.023499 264.0 113.0597 163.0 115.038902 260.0 123.044601 297.0 125.0597 409.0 127.039902 257.0 137.059799 349.0 139.075394 306.0 145.965607 177.0 151.075195 297.0 153.091705 258.0 163.076096 259.0 163.310196 167.0 167.070007 269.0 177.091599 253.0 179.071304 194.0 189.091003 205.0 191.107407 160.0 193.086594 186.0 218.921799 627.0 219.104202 151.0 233.080399 174.0 251.096298 195.0 251.127899 185.0 269.10321 316.0 303.152893 162.0 315.057312 236.0 315.105103 898.0 315.148712 999.0 315.186096 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346536 PEPMASS=347.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346536 SCANS=24997 52.016701 114.0 57.033501 261.0 59.012699 338.0 61.868599 116.0 63.3018 135.0 71.012703 375.0 72.992203 790.0 73.028603 553.0 75.007896 612.0 80.963799 200.0 83.049004 212.0 85.028503 535.0 87.007896 563.0 87.043999 356.0 88.339203 122.0 97.028297 252.0 99.0084 168.0 99.044098 272.0 101.023102 258.0 109.065399 126.0 110.023697 161.0 111.043404 259.0 113.023499 301.0 113.059898 178.0 115.038803 207.0 117.018303 150.0 121.064201 135.0 123.0802 171.0 125.059799 256.0 127.038597 219.0 131.034195 161.0 133.064606 121.0 137.060104 198.0 139.039001 145.0 139.075699 243.0 140.031799 116.0 141.054703 158.0 151.075394 238.0 153.054001 159.0 155.069504 144.0 157.049606 157.0 165.091095 135.0 220.098297 803.0 271.110107 168.0 303.138214 347.0 311.116211 249.0 315.098907 196.0 329.125488 286.0 347.08551 703.0 347.137512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346537 PEPMASS=279.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 107.0225 Da; putative annotation: N/A; putative formula: C2H5NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346537 SCANS=24998 50.138199 19.0 53.551498 16.0 63.339802 16.0 64.895203 18.0 74.023598 31.0 79.4636 18.0 93.925301 16.0 101.034897 25.0 104.034599 24.0 107.060898 31.0 121.076897 22.0 141.150696 19.0 151.086807 45.0 160.076004 176.0 163.123306 19.0 170.060394 35.0 170.663895 22.0 171.068298 589.0 172.072098 999.0 174.055603 42.0 186.056 31.0 192.065598 27.0 217.096603 23.0 231.305099 29.0 235.145401 38.0 249.088104 89.0 279.101288 36.0 279.132812 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346538 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 278.0789 Da; putative annotation: N/A; putative formula: C14H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346538 SCANS=24999 57.132801 48.0 59.012402 143.0 67.1968 53.0 68.625397 59.0 69.033203 60.0 71.012604 158.0 81.414299 60.0 85.028397 539.0 89.023201 143.0 101.0233 131.0 113.023201 101.0 126.813004 69.0 127.038902 98.0 134.036102 291.0 139.003204 66.0 145.028595 70.0 149.059998 127.0 160.0159 246.0 161.022797 140.0 175.039093 999.0 176.046295 226.0 177.0522 65.0 181.6035 68.0 186.069397 72.0 188.030701 75.0 191.070801 446.0 193.049896 796.0 194.052399 100.0 207.065598 78.0 227.925293 63.0 235.061096 759.0 259.372101 67.0 265.071503 323.0 295.081696 287.0 296.085114 115.0 309.117889 132.0 355.104187 105.0 398.191803 84.0 471.153595 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346539 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-2-propyl-1H-benzimidazole-6-carboxylic acid (delta mass: 64.1502 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081892:OMICS_EHUH002_Mock_48hr_3_lipid_010__NEG_24Oct16_Lola-WCSH8005:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346539 SCANS=25000 87.120399 31.0 97.078102 37.0 125.103401 23.0 127.147598 71.0 135.157303 29.0 141.981903 26.0 165.205597 34.0 185.168793 22.0 199.095993 300.0 207.279602 48.0 209.210205 82.0 221.240204 25.0 223.2603 24.0 235.248001 34.0 237.278198 999.0 239.052704 13.0 245.201096 18.0 253.276199 26.0 263.320404 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346540 PEPMASS=293.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 128.1716 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_03_serum_19_1797:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346540 SCANS=25001 47.734299 21.0 56.252602 20.0 57.0345 111.0 59.013802 282.0 65.387001 22.0 69.034599 54.0 75.008698 617.0 81.0345 26.0 83.050003 26.0 85.029404 153.0 87.008698 311.0 97.029404 48.0 99.045097 45.0 100.933502 49.0 103.039803 34.0 103.905602 19.0 105.055801 25.0 106.563698 22.0 113.0243 77.0 115.040001 31.0 129.019501 31.0 129.092102 41.0 145.050507 65.0 146.417999 27.0 147.029907 573.0 155.071793 39.0 159.030197 31.0 160.197998 20.0 163.061203 999.0 164.367798 20.0 165.9104 22.0 169.104706 21.0 171.066193 90.0 173.045197 45.0 173.472397 47.0 176.075897 23.0 178.346497 21.0 183.485596 18.0 184.3452 19.0 187.097702 93.0 191.213196 21.0 202.078796 161.0 207.087402 80.0 217.071701 37.0 231.087494 69.0 275.077301 565.0 293.088013 36.0 293.211914 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346541 PEPMASS=240.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol; LC-tDDA; CE10 (delta mass: 59.9102 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346541 SCANS=25002 57.033001 82.0 59.008999 50.0 59.012402 866.0 61.986801 66.0 62.7048 27.0 71.012199 39.0 73.027901 28.0 75.007103 37.0 78.957497 999.0 83.012398 27.0 85.028 67.0 88.038803 41.0 89.022797 883.0 96.968002 879.0 99.007202 79.0 101.022797 35.0 111.007202 72.0 112.038498 85.0 124.006401 28.0 128.070297 26.0 129.017593 338.0 130.085693 294.0 133.051605 73.0 134.059402 122.0 146.026703 29.0 152.994202 58.0 156.960602 130.0 168.041199 183.0 173.007294 29.0 180.064896 56.0 180.9608 240.0 181.068893 292.0 196.991898 78.0 198.971405 144.0 205.033493 168.0 221.983704 127.0 222.908905 43.0 222.991898 337.0 223.132507 36.0 225.025696 83.0 240.869598 429.0 240.981003 363.0 241.003601 344.0 241.024902 49.0 241.057999 199.0 241.082306 67.0 241.116104 116.0 241.143906 76.0 241.179596 367.0 241.215897 788.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346542 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:5383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346542 SCANS=25003 51.5909 69.0 53.700298 63.0 54.4953 67.0 59.013802 194.0 68.165298 79.0 68.996002 83.0 70.385597 83.0 71.0131 328.0 73.028099 142.0 75.134499 76.0 85.024597 95.0 89.018402 339.0 92.913696 72.0 101.017799 565.0 101.284897 65.0 112.985603 537.0 113.024498 155.0 115.040298 86.0 116.8974 999.0 119.035004 123.0 123.554001 70.0 131.034698 87.0 131.637604 82.0 166.893997 100.0 170.471405 81.0 183.637604 84.0 184.623199 72.0 193.072006 290.0 200.260193 73.0 203.045197 78.0 205.877304 86.0 210.883896 208.0 211.082306 895.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346543 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 400.1219 Da; putative annotation: N/A; putative formula: C20H16N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:83 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346543 SCANS=25004 55.459599 44.0 59.012501 62.0 68.057701 210.0 68.646202 41.0 68.806602 43.0 71.012497 155.0 75.007301 57.0 85.028297 126.0 87.007599 44.0 89.023201 154.0 96.9589 280.0 96.968399 73.0 101.023003 86.0 113.023399 478.0 127.742401 40.0 131.033997 116.0 136.194107 44.0 149.046494 41.0 151.060699 60.0 173.045197 52.0 175.024994 49.0 179.055496 153.0 191.055603 471.0 212.273407 54.0 236.291 45.0 237.434402 43.0 265.094208 56.0 267.071686 220.0 270.417999 44.0 281.09079 43.0 295.066986 288.0 323.099213 266.0 353.111206 75.0 373.273407 47.0 455.14151 101.0 591.179688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346544 PEPMASS=457.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 294.2301 Da; putative annotation: N/A; putative formula: C17H30N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-ACR24d:scan:6809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346544 SCANS=25005 50.809299 22.0 50.811501 36.0 58.004398 12.0 58.028099 11.0 59.012199 630.0 61.1479 11.0 71.012199 266.0 72.991402 34.0 73.027802 100.0 75.007202 16.0 82.028297 15.0 83.0121 38.0 83.0485 14.0 84.043701 29.0 85.027901 46.0 87.006897 13.0 89.022598 83.0 90.537903 12.0 92.188004 21.0 92.193001 23.0 96.9589 26.0 99.079903 30.0 101.022697 161.0 101.070297 54.0 107.023804 12.0 109.039101 35.0 113.023102 88.0 119.0336 27.0 127.049797 820.0 128.033905 187.0 131.033493 24.0 145.048706 19.0 145.060501 652.0 150.098999 12.0 161.181595 12.0 161.194702 13.0 170.117599 17.0 174.327805 12.0 182.1539 35.0 193.121902 21.0 210.149399 27.0 228.158997 19.0 237.160904 15.0 249.196396 145.0 259.181396 15.0 275.174286 18.0 277.191895 37.0 295.203094 98.0 439.28299 106.0 457.291992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346545 PEPMASS=310.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 131.0442 Da; putative annotation: N/A; putative formula: C2H5N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:4020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346545 SCANS=25006 59.0126 74.0 73.030502 41.0 101.025597 96.0 110.024399 201.0 148.044296 495.0 220.061798 142.0 222.056595 999.0 266.054199 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346546 PEPMASS=271.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 30.0123 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P74:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346546 SCANS=25007 139.054199 816.0 153.043594 276.0 172.052505 259.0 173.054398 390.0 173.054398 647.0 173.841293 267.0 181.067505 123.0 187.069199 237.0 196.074799 295.0 207.058197 202.0 207.485992 96.0 208.946594 221.0 209.240707 90.0 213.071304 409.0 214.079102 262.0 214.079102 434.0 214.081497 368.0 223.0858 202.0 227.059692 303.0 227.062103 442.0 228.071304 377.0 228.095306 46.0 228.109695 156.0 235.051895 554.0 236.063995 292.0 236.068893 360.0 236.0737 308.0 242.088303 237.0 250.087097 161.0 251.085693 497.0 251.093307 276.0 256.072998 611.0 256.078094 246.0 271.080597 500.0 271.091003 147.0 271.091003 311.0 271.093689 153.0 271.096313 508.0 271.098907 300.0 271.098907 401.0 271.098907 442.0 271.098907 516.0 271.098907 999.0 271.101501 292.0 271.101501 524.0 271.101501 671.0 271.104095 49.0 271.104095 333.0 271.104095 360.0 271.104095 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346547 PEPMASS=311.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 74.0357 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346547 SCANS=25008 55.4977 92.0 56.478298 89.0 59.012299 876.0 61.747101 101.0 71.012398 859.0 73.027702 220.0 85.028099 143.0 87.007004 218.0 89.022903 863.0 101.022903 999.0 105.393997 109.0 113.022797 672.0 118.372902 105.0 126.557198 91.0 131.033203 128.0 143.033798 152.0 147.945496 104.0 156.785599 93.0 161.044296 134.0 201.490204 187.0 296.752686 101.0 311.0979 186.0 311.167297 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346548 PEPMASS=471.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 278.1522 Da; putative annotation: N/A; putative formula: C11H19N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_19:scan:3082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346548 SCANS=25009 55.017899 161.0 57.033699 151.0 59.013 248.0 71.012901 204.0 72.992104 160.0 73.028503 999.0 75.007599 182.0 78.958099 158.0 79.956398 705.0 80.964203 850.0 81.0336 138.0 85.028603 143.0 87.007698 239.0 87.044098 229.0 95.049103 175.0 97.028503 219.0 99.007797 217.0 99.044296 144.0 101.023399 175.0 107.049202 184.0 109.064796 141.0 111.007896 210.0 111.044098 169.0 113.023399 172.0 113.059998 172.0 121.064903 169.0 123.044701 249.0 125.0233 250.0 125.059799 176.0 127.039299 179.0 137.060104 170.0 139.0392 193.0 149.059906 138.0 151.075607 157.0 153.055099 155.0 165.054794 155.0 167.070297 141.0 179.070694 144.0 189.091797 140.0 193.086502 151.0 221.117203 168.0 231.103302 167.0 243.103195 157.0 259.132294 141.0 275.128113 170.0 277.144897 237.0 319.117188 147.0 319.157501 198.0 471.126404 486.0 471.179291 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346549 PEPMASS=248.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 85.068 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346549 SCANS=25010 52.936401 78.0 59.012699 260.0 71.012703 181.0 85.028397 300.0 90.697899 65.0 100.039497 102.0 101.023598 97.0 128.070496 254.0 129.196198 75.0 132.556396 64.0 163.060394 999.0 165.0569 84.0 176.071899 121.0 176.106796 195.0 204.065903 79.0 204.102295 477.0 220.094299 67.0 221.335297 124.0 233.067505 154.0 248.057205 194.0 248.093506 457.0 248.126801 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346550 PEPMASS=491.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 298.2875 Da; putative annotation: N/A; putative formula: C19H38O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_C:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346550 SCANS=25011 51.115799 13.0 56.362999 14.0 57.0336 19.0 58.005199 14.0 59.012901 586.0 59.899101 13.0 61.987499 36.0 67.415398 13.0 67.994003 14.0 71.0131 407.0 71.016701 20.0 74.597 13.0 75.008102 27.0 81.824402 15.0 83.013496 16.0 85.028999 166.0 89.024002 264.0 91.927902 19.0 92.927696 38.0 95.013603 114.0 101.024101 311.0 110.580002 14.0 112.985901 22.0 113.0243 999.0 113.031998 34.0 114.027702 22.0 119.034798 127.0 143.035202 70.0 150.492996 16.0 161.0457 111.0 192.992905 16.0 218.951096 21.0 283.264404 998.0 284.265594 111.0 287.886902 16.0 297.28009 492.0 298.285309 39.0 307.263885 27.0 323.551605 16.0 325.274109 306.0 326.27771 32.0 337.275909 92.0 337.747101 17.0 355.285614 27.0 396.3479 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346551 PEPMASS=452.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346551 SCANS=25012 52.058102 84.0 53.453499 85.0 59.012501 252.0 59.1129 102.0 69.033203 266.0 69.182297 474.0 69.186302 192.0 70.028603 117.0 71.012398 87.0 84.044296 162.0 89.023102 150.0 96.775902 141.0 96.781403 195.0 97.028198 124.0 103.142403 90.0 125.022499 118.0 126.054802 103.0 128.033707 644.0 161.893204 167.0 168.065094 284.0 187.107697 90.0 192.065201 139.0 200.055099 103.0 212.055099 270.0 221.3909 93.0 254.066299 251.0 272.077911 519.0 452.141693 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346552 PEPMASS=1925.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1584.7724 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346552 SCANS=25013 72.996597 115.0 82.0299 120.0 85.026199 131.0 89.023598 492.0 90.025398 91.0 99.007202 194.0 100.037201 124.0 101.023499 532.0 108.040398 118.0 110.0215 96.0 113.024399 200.0 119.034599 382.0 124.021797 94.0 125.023804 650.0 129.018799 108.0 131.035095 999.0 140.031097 154.0 143.033401 353.0 145.0513 219.0 149.042007 426.0 161.046295 262.0 166.053696 587.0 169.078995 100.0 173.044693 206.0 179.057404 145.0 183.098297 251.0 184.061295 206.0 191.057404 956.0 202.069702 187.0 205.072601 282.0 233.066895 141.0 234.076401 96.0 235.083603 434.0 263.077911 838.0 264.078308 203.0 281.08609 164.0 323.105499 625.0 337.105896 222.0 337.147095 96.0 348.128906 137.0 383.128296 89.0 391.296509 126.0 580.368286 93.0 610.402527 116.0 628.409424 227.0 761.457214 112.0 906.52301 112.0 1087.570923 119.0 1088.579834 94.0 1116.550537 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346553 PEPMASS=321.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 232.1064 Da; putative annotation: N/A; putative formula: C11H23O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:3843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346553 SCANS=25014 58.028999 197.0 58.0294 228.0 58.0298 190.0 59.0126 219.0 59.0131 341.0 59.0135 384.0 59.013901 314.0 59.0144 181.0 71.012802 130.0 71.013397 195.0 71.014 201.0 71.014503 143.0 72.991898 274.0 72.9925 577.0 72.993103 665.0 72.993698 336.0 72.994301 175.0 89.0233 165.0 89.024101 221.0 89.024902 215.0 89.025703 149.0 90.188797 157.0 90.189598 138.0 100.038101 342.0 100.039101 669.0 100.040001 999.0 100.041 936.0 100.041901 565.0 100.0429 222.0 101.022697 214.0 101.023598 335.0 101.024597 371.0 101.025497 291.0 101.026497 154.0 112.111801 147.0 112.112999 129.0 119.032799 204.0 119.033997 342.0 119.035202 403.0 119.036499 339.0 119.037697 195.0 155.519302 167.0 155.521194 180.0 155.522995 137.0 243.587402 154.0 243.591003 173.0 243.594604 142.0 252.081406 153.0 252.085205 188.0 252.089005 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346554 PEPMASS=347.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 186.1745 Da; putative annotation: N/A; putative formula: C10H22N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:5121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346554 SCANS=25015 99.008301 274.0 100.971497 91.0 101.005096 96.0 101.024696 999.0 101.121201 71.0 101.267899 39.0 101.463997 46.0 101.541496 48.0 102.029099 154.0 112.956001 37.0 113.024399 390.0 114.026703 71.0 118.604897 50.0 125.0242 139.0 128.518402 54.0 131.035507 145.0 141.126999 96.0 149.097397 139.0 151.266006 50.0 161.0448 226.0 161.257202 62.0 161.598099 62.0 240.415695 50.0 252.399094 71.0 257.177612 123.0 273.177185 58.0 278.280792 50.0 293.1185 50.0 299.208313 39.0 299.255188 102.0 305.196289 177.0 306.162811 54.0 306.191895 112.0 307.6716 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346555 PEPMASS=256.869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067755 2,4,5-Trichlorophenol (delta mass: 61.9517 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:6938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346555 SCANS=25016 61.988701 137.0 65.008499 28.0 66.005096 34.0 78.719398 18.0 78.958504 999.0 79.959396 25.0 80.012802 19.0 80.961899 25.0 81.035896 19.0 87.018402 19.0 95.001602 27.0 96.960098 123.0 97.007401 14.0 98.956596 21.0 116.930397 38.0 119.023499 15.0 134.033096 24.0 134.041397 16.0 138.931 61.0 142.9254 25.0 149.050095 17.0 151.004593 43.0 152.940598 17.0 154.957108 69.0 156.945404 647.0 158.925995 945.0 174.957306 41.0 175.071594 37.0 176.047394 28.0 176.934601 175.0 178.881104 56.0 178.916702 28.0 178.931503 37.0 185.033295 38.0 187.065308 38.0 194.941193 87.0 194.954803 77.0 196.932495 195.0 196.940598 44.0 218.900604 67.0 218.924393 15.0 220.904999 46.0 220.913895 170.0 226.857498 52.0 238.869202 48.0 238.8927 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346556 PEPMASS=619.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 440.3505 Da; putative annotation: N/A; putative formula: C26H48O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346556 SCANS=25017 71.0121 380.0 72.991402 22.0 73.027603 13.0 75.670303 12.0 85.027702 77.0 86.180397 14.0 89.022697 489.0 91.943497 22.0 95.012199 40.0 96.507301 15.0 101.022797 299.0 112.408203 12.0 113.022797 221.0 113.030098 22.0 119.033401 167.0 125.095596 17.0 131.0336 34.0 140.160797 12.0 143.033401 31.0 143.107101 22.0 179.054703 48.0 211.132904 19.0 237.222397 23.0 275.561401 14.0 351.326202 16.0 379.322296 123.0 397.331909 70.0 439.34259 999.0 619.404602 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346557 PEPMASS=949.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 622.3104 Da; putative annotation: N/A; putative formula: C31H46N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346557 SCANS=25018 101.248703 30.0 109.5401 32.0 111.080299 130.0 113.4506 32.0 133.064606 59.0 149.095795 262.0 175.111404 61.0 189.127808 69.0 210.126801 77.0 269.138885 360.0 283.157898 43.0 309.171112 192.0 322.202087 73.0 327.181091 999.0 327.220612 50.0 399.241608 67.0 439.271301 135.0 509.317291 57.0 527.324829 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346558 PEPMASS=795.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 620.4294 Da; putative annotation: N/A; putative formula: C36H60O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_20:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346558 SCANS=25019 50.0308 66.0 59.012402 961.0 63.097401 66.0 71.012398 830.0 75.007401 647.0 85.028198 571.0 87.007301 153.0 89.023003 696.0 93.959198 64.0 95.012299 168.0 99.007103 442.0 101.023003 999.0 112.9842 145.0 113.0233 733.0 113.109596 69.0 119.033897 259.0 121.062698 66.0 139.002502 134.0 157.013107 280.0 187.465698 78.0 323.307312 80.0 377.1315 84.0 573.634888 81.0 714.203918 92.0 734.887024 96.0 795.455078 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346559 PEPMASS=593.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 418.3816 Da; putative annotation: N/A; putative formula: C28H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346559 SCANS=25020 54.168301 138.0 57.032902 156.0 58.587601 149.0 58.721298 136.0 59.012299 342.0 63.668098 128.0 72.991501 402.0 74.357697 140.0 85.028297 284.0 104.314102 149.0 113.023102 999.0 121.0196 155.0 121.028099 272.0 143.6987 166.0 151.038696 415.0 159.492203 164.0 175.024094 200.0 200.360001 163.0 255.232498 416.0 281.249908 202.0 283.264709 185.0 297.243805 195.0 409.707489 166.0 417.338501 574.0 575.467529 220.0 593.366516 191.0 593.481995 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346560 PEPMASS=419.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 182.1665 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346560 SCANS=25021 59.013901 570.0 60.164101 260.0 65.705101 217.0 66.468903 275.0 75.008797 844.0 85.024696 255.0 91.458 999.0 92.055496 290.0 101.024002 263.0 103.055702 279.0 111.665398 291.0 147.812805 313.0 218.320404 332.0 228.751099 321.0 237.061707 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346561 PEPMASS=257.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 54.9712 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346561 SCANS=25022 55.119598 16.0 58.434799 16.0 65.335701 19.0 65.741501 18.0 75.809402 19.0 95.966797 19.0 100.836502 23.0 101.875702 17.0 108.536797 20.0 122.970001 19.0 138.965103 65.0 147.081604 20.0 153.326401 18.0 154.960007 26.0 162.685806 18.0 173.499496 61.0 182.955704 21.0 183.058197 650.0 185.037292 32.0 193.101501 19.0 196.252594 19.0 202.078796 611.0 202.089203 10.0 202.095901 148.0 202.100601 90.0 202.107407 31.0 210.9496 31.0 213.057602 24.0 213.068802 999.0 257.059204 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346562 PEPMASS=1574.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 1266.8137 Da; putative annotation: N/A; putative formula: C56H110N14O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:5934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346562 SCANS=25023 78.958199 118.0 83.0131 59.0 87.008003 644.0 89.023697 96.0 89.265099 24.0 96.0448 34.0 96.5951 24.0 96.968803 33.0 99.980202 25.0 100.039803 37.0 101.023399 86.0 112.039703 40.0 113.023697 110.0 117.106499 26.0 119.034401 46.0 126.055199 70.0 138.055496 41.0 142.050507 142.0 143.033997 45.0 152.995804 199.0 154.0504 184.0 161.044495 39.0 168.065903 73.0 170.045898 48.0 179.056503 39.0 202.071198 39.0 243.770706 27.0 267.232605 34.0 281.248505 362.0 282.252594 96.0 283.265015 49.0 290.088196 999.0 295.263 133.0 296.268402 40.0 305.028015 51.0 305.063507 37.0 417.239685 87.0 431.256012 67.0 435.245514 36.0 469.254791 29.0 594.579529 42.0 661.531372 38.0 765.615112 33.0 1163.125244 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346563 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 29.0053 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:6657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346563 SCANS=25024 50.2178 107.0 53.280701 156.0 54.207901 113.0 55.786301 120.0 58.723202 129.0 59.0131 430.0 60.0173 129.0 62.567402 112.0 68.177498 119.0 69.5075 139.0 71.013397 221.0 73.0289 134.0 79.471298 130.0 85.029198 301.0 86.354401 131.0 89.024002 343.0 91.720703 144.0 101.0242 355.0 107.050102 945.0 119.050301 183.0 121.029404 339.0 122.202797 139.0 138.549194 143.0 139.039902 179.0 144.571701 143.0 161.045502 273.0 162.982895 206.0 163.039703 234.0 164.072006 763.0 165.018997 256.0 169.992905 147.0 188.6436 144.0 195.548004 148.0 208.0616 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346564 PEPMASS=307.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citromycetin (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:5664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346564 SCANS=25025 51.643902 107.0 52.949699 123.0 56.414398 128.0 65.875999 131.0 66.82 130.0 74.018501 126.0 76.581001 124.0 87.569702 156.0 94.019699 176.0 105.473 136.0 110.119797 143.0 110.741997 153.0 112.360802 136.0 125.0242 162.0 138.1465 135.0 140.434998 149.0 147.045105 194.0 175.389999 159.0 177.055695 217.0 201.055695 999.0 202.059006 204.0 214.925903 186.0 215.672607 162.0 219.065994 183.0 221.045593 216.0 245.045807 527.0 272.475189 158.0 281.680695 162.0 289.035492 523.0 307.045593 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346565 PEPMASS=1465.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 1108.6955 Da; putative annotation: N/A; putative formula: C57H106O16P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:7474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346565 SCANS=25026 100.9338 52.0 142.993607 16.0 144.924103 10.0 171.082794 11.0 227.145706 46.0 239.145798 42.0 245.918793 11.0 271.135193 182.0 293.19339 12.0 295.207703 101.0 339.197815 999.0 357.208588 16.0 561.39563 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346566 PEPMASS=779.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 470.3054 Da; putative annotation: N/A; putative formula: C22H44N6OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P6:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346566 SCANS=25027 104.684799 69.0 265.148407 999.0 309.115387 525.0 309.12381 474.0 309.126587 348.0 309.126587 445.0 309.126587 577.0 309.132202 371.0 310.119202 337.0 310.133209 354.0 419.653107 69.0 423.280701 74.0 423.293793 451.0 423.293793 617.0 423.296997 696.0 423.300293 400.0 423.310089 74.0 615.670898 69.0 622.451294 69.0 709.435791 69.0 721.220703 69.0 735.440796 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346567 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 56.0421 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_111:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346567 SCANS=25028 54.187801 235.0 57.033798 477.0 59.012699 999.0 64.658401 274.0 66.980904 273.0 71.012901 276.0 72.992104 573.0 85.028999 324.0 87.007401 525.0 97.027802 254.0 99.007896 268.0 115.003502 235.0 116.927299 569.0 135.080505 272.0 147.080399 338.0 161.098007 247.0 175.072006 247.0 187.111603 414.0 213.127396 333.0 351.049408 252.0 425.119385 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346568 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346568 SCANS=25029 54.0951 29.0 55.018002 40.0 57.033901 304.0 57.423302 34.0 58.005199 95.0 59.013199 999.0 64.424202 32.0 69.033997 583.0 71.013298 341.0 72.992699 187.0 73.0289 286.0 75.008301 90.0 83.013603 363.0 85.029099 902.0 85.065498 268.0 85.418404 35.0 87.044899 671.0 87.049797 69.0 89.024002 44.0 95.013901 70.0 101.024101 204.0 108.7658 39.0 109.014099 36.0 113.024399 305.0 128.634003 36.0 131.035004 619.0 131.071106 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346569 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346569 SCANS=25030 57.033501 264.0 59.012798 470.0 71.012802 503.0 72.992203 68.0 73.028503 135.0 74.661102 26.0 75.007797 221.0 80.542198 30.0 83.049103 116.0 85.028603 48.0 87.007698 311.0 87.044296 34.0 89.0233 146.0 95.621201 27.0 97.028397 56.0 97.064796 229.0 99.044502 36.0 101.023499 114.0 102.153198 29.0 104.3573 30.0 109.028297 28.0 109.064598 35.0 111.080399 911.0 113.059799 80.0 115.075302 60.0 123.080704 58.0 125.059998 50.0 131.070099 38.0 141.0923 32.0 143.070099 39.0 157.049606 84.0 159.079803 47.0 167.071198 35.0 169.085693 40.0 171.102097 143.0 173.064102 54.0 173.081207 999.0 185.117599 44.0 186.350601 28.0 187.097198 94.0 189.075607 32.0 197.283005 31.0 203.070206 56.0 203.107803 40.0 211.060196 38.0 219.066605 182.0 229.107697 40.0 247.036606 46.0 247.118607 543.0 247.154404 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346570 PEPMASS=205.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 27.449 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S003:scan:23072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346570 SCANS=25031 118.030701 233.0 133.050598 308.0 134.059006 461.0 134.063904 311.0 135.032104 187.0 135.063599 125.0 164.066696 409.0 178.052597 999.0 191.056503 222.0 201.117996 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346571 PEPMASS=805.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 436.3357 Da; putative annotation: N/A; putative formula: C16H36N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep2:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346571 SCANS=25032 59.013401 109.0 64.290497 186.0 71.013901 180.0 72.993202 126.0 80.641602 78.0 85.029404 236.0 99.0093 86.0 113.024399 381.0 150.900101 71.0 159.588394 92.0 193.034698 112.0 238.686096 100.0 278.308105 82.0 297.886108 86.0 337.234985 81.0 351.059204 470.0 406.044312 90.0 447.3414 87.0 488.279907 86.0 548.708618 90.0 805.403992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346572 PEPMASS=763.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 611.5061 Da; putative annotation: N/A; putative formula: C43H65NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC18:scan:18860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346572 SCANS=25033 132.957703 92.0 264.514801 92.0 314.838104 92.0 321.370514 92.0 344.828705 92.0 360.723389 92.0 387.151001 92.0 405.606201 92.0 413.429688 92.0 562.018127 92.0 588.546387 92.0 627.516113 444.0 628.515625 944.0 629.03363 92.0 645.523987 703.0 645.528015 999.0 717.551086 416.0 717.563904 814.0 717.585083 379.0 718.142883 102.0 718.538879 472.0 718.564514 574.0 718.568726 814.0 718.581482 462.0 720.25647 92.0 745.558899 749.0 756.68573 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346573 PEPMASS=491.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 252.277 Da; putative annotation: N/A; putative formula: C18H36) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC06:scan:15089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346573 SCANS=25034 150.686707 94.0 221.071701 999.0 331.269287 641.0 445.356415 518.0 446.359589 396.0 447.370697 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346574 PEPMASS=403.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 210.0603 Da; putative annotation: N/A; putative formula: C4H10N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346574 SCANS=25035 134.038101 999.0 148.0569 154.0 149.062805 258.0 150.035904 259.0 178.024399 733.0 193.050705 996.0 267.084412 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346575 PEPMASS=621.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 428.054 Da; putative annotation: N/A; putative formula: C25H16O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346575 SCANS=25036 59.015202 164.0 71.016602 30.0 75.008499 31.0 75.013702 92.0 101.022202 54.0 113.024002 302.0 175.035599 94.0 193.030304 420.0 269.044708 437.0 289.054413 121.0 351.054413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346576 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 173.0479 Da; putative annotation: N/A; putative formula: C10H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346576 SCANS=25037 107.0457 17.0 117.0364 12.0 130.064804 17.0 131.034897 12.0 132.0215 11.0 132.0439 12.0 133.029205 54.0 134.036102 171.0 135.043793 174.0 136.0448 37.0 144.045807 41.0 145.028 12.0 145.052902 15.0 147.044907 106.0 147.066605 21.0 148.0522 999.0 148.163803 13.0 149.055893 94.0 157.051407 121.0 158.059097 57.0 160.0159 47.0 160.041504 11.0 161.024506 49.0 162.029205 14.0 162.054306 39.0 172.063202 46.0 174.080307 29.0 175.024094 23.0 175.038605 12.0 175.087006 93.0 176.036804 49.0 176.091705 17.0 177.039993 18.0 178.050201 175.0 179.116592 13.0 189.041306 11.0 189.450897 12.0 190.0495 554.0 190.109802 11.0 191.054001 59.0 278.084198 11.0 289.196106 27.0 292.1073 11.0 351.213409 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346577 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 96.0215 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_14:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346577 SCANS=25038 51.830898 100.0 59.012798 459.0 67.017899 197.0 71.012802 286.0 72.991997 207.0 73.028397 165.0 75.007698 616.0 78.958099 150.0 80.964401 161.0 83.012604 150.0 85.028503 541.0 87.008003 253.0 93.033203 144.0 95.013199 215.0 97.028702 151.0 101.023201 233.0 109.028297 153.0 111.007896 503.0 111.043503 146.0 113.023399 199.0 124.0392 119.0 125.023499 123.0 127.039001 267.0 128.010193 283.0 129.018097 157.0 137.023697 203.0 139.002502 363.0 141.019196 122.0 148.039398 124.0 149.059402 235.0 171.028702 164.0 203.083405 144.0 204.102402 244.0 220.003098 672.0 229.097794 143.0 247.108398 427.0 291.062408 197.0 291.099396 999.0 291.141388 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346578 PEPMASS=340.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-chloro-1H-indole-2-carboxylate (delta mass: 132.0374 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346578 SCANS=25039 113.005203 54.0 116.071404 21.0 131.071304 31.0 168.012604 33.0 196.018204 35.0 199.984604 31.0 208.0186 364.0 269.017212 136.0 281.017303 999.0 340.053986 169.0 340.1875 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346579 PEPMASS=369.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0628 Da; putative annotation: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91LM_GW-4579-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run144:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346579 SCANS=25040 50.267899 10.0 51.378101 14.0 57.033901 16.0 59.013199 29.0 65.460701 12.0 69.915199 14.0 71.013397 43.0 75.5933 14.0 82.9431 13.0 83.013496 58.0 85.029198 262.0 92.667801 14.0 111.008698 87.0 119.050102 240.0 122.0364 14.0 129.019394 142.0 133.014008 16.0 140.153198 15.0 143.035095 76.0 145.015503 15.0 145.029297 42.0 147.029602 30.0 163.039993 999.0 173.009293 142.0 191.019806 258.0 205.034607 19.0 223.046005 430.0 231.065903 47.0 273.659698 16.0 283.181793 17.0 293.06601 20.0 309.155487 43.0 337.055908 118.0 364.513 17.0 369.082611 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346580 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 204.0638 Da; putative annotation: Ethyl .beta.-D-Glucuronide; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346580 SCANS=25041 51.2318 92.0 53.139099 89.0 53.608501 89.0 59.0126 270.0 60.615002 107.0 61.8573 106.0 65.618698 95.0 67.285004 97.0 69.757797 113.0 71.012604 356.0 72.991997 289.0 73.028297 170.0 75.007599 199.0 85.028297 901.0 87.0075 333.0 89.023201 137.0 92.430298 101.0 94.235603 99.0 95.012703 195.0 99.007599 148.0 99.582703 99.0 101.0233 238.0 101.964104 117.0 102.947998 108.0 113.0233 999.0 117.018898 111.0 126.817802 95.0 127.038597 188.0 131.033798 243.0 139.818298 101.0 141.762299 111.0 142.171402 111.0 182.735794 98.0 189.039703 210.0 200.552505 108.0 207.050201 254.0 212.890106 120.0 217.443695 856.0 217.457199 690.0 257.234589 115.0 275.077606 269.0 327.245605 120.0 353.1091 735.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346581 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 85.0374 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine61_Top10_NEG:scan:2935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346581 SCANS=25042 99.007401 163.0 99.008301 224.0 99.0093 220.0 99.010201 155.0 113.034599 247.0 113.035698 318.0 113.036903 291.0 113.038002 189.0 116.069 208.0 116.070198 475.0 116.071404 755.0 116.072601 769.0 116.0737 502.0 116.074898 246.0 128.031799 188.0 128.033203 452.0 128.0345 741.0 128.035904 805.0 128.037292 545.0 128.038696 282.0 130.084198 311.0 130.085602 643.0 130.087006 996.0 130.088394 999.0 130.089798 640.0 130.091202 303.0 142.062698 138.0 142.064301 219.0 142.065903 257.0 142.067505 224.0 142.069107 141.0 183.110397 155.0 183.112701 221.0 183.115097 220.0 183.117401 153.0 210.0746 156.0 210.077499 194.0 210.080399 174.0 227.096298 185.0 227.099594 409.0 227.102798 642.0 227.106003 626.0 227.109299 386.0 227.112503 158.0 234.660706 135.0 234.664093 149.0 245.134094 155.0 245.137802 224.0 245.141403 234.0 245.145096 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346582 PEPMASS=615.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Bromo-5-chloroquinolin-8-ol (delta mass: 359.5013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_06:scan:11468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346582 SCANS=25043 255.228607 588.0 255.231094 604.0 255.233704 940.0 255.919495 999.0 256.214386 227.0 522.295288 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346583 PEPMASS=547.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 354.1459 Da; putative annotation: N/A; putative formula: C13H26N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:8095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346583 SCANS=25044 55.663601 110.0 59.0131 281.0 63.9814 106.0 67.859398 113.0 71.013298 383.0 71.240303 103.0 76.400497 130.0 83.050003 149.0 89.024101 635.0 90.699898 112.0 91.9142 238.0 96.4897 111.0 99.583099 112.0 101.014297 134.0 101.024498 180.0 105.010201 154.0 112.356003 131.0 113.0242 184.0 114.176598 132.0 115.0037 391.0 119.035004 189.0 123.536201 143.0 124.005096 146.0 125.0242 322.0 125.807701 144.0 131.035095 181.0 131.522705 137.0 149.045593 402.0 166.469406 124.0 169.014206 634.0 175.024597 999.0 180.413101 124.0 189.767807 139.0 191.056396 341.0 205.0867 254.0 223.098495 146.0 227.069107 411.0 228.072495 255.0 307.026794 151.0 349.106201 197.0 350.109985 718.0 351.111511 215.0 433.382812 150.0 479.192596 199.0 502.177307 162.0 517.654785 143.0 524.67218 160.0 534.327698 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346584 PEPMASS=441.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 292.0218 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:7277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346584 SCANS=25045 59.012901 441.0 71.008598 74.0 71.0131 415.0 88.9338 69.0 89.023903 971.0 91.912697 215.0 91.915398 84.0 101.0242 215.0 101.060501 393.0 113.0243 155.0 123.423599 66.0 125.024101 353.0 131.034897 124.0 135.029099 82.0 135.045105 156.0 147.045395 73.0 149.039902 78.0 149.044998 343.0 163.039902 621.0 169.014297 457.0 177.019196 154.0 184.772507 73.0 190.027206 120.0 191.034607 588.0 191.056 173.0 195.066299 288.0 207.029907 232.0 221.008896 123.0 230.334 66.0 233.009293 188.0 233.021698 95.0 235.024597 347.0 245.009903 117.0 246.989105 145.0 269.189392 70.0 275.019714 190.0 276.242493 68.0 276.402588 71.0 279.015198 230.0 293.087799 294.0 300.998688 162.0 321.024994 515.0 322.029114 115.0 334.4664 69.0 337.055695 101.0 343.863495 76.0 373.122711 92.0 381.046387 999.0 382.049805 217.0 441.068909 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346585 PEPMASS=317.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 154.0995 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H10:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346585 SCANS=25046 51.6595 74.0 57.476799 79.0 58.043598 95.0 58.0467 103.0 59.0131 482.0 59.3274 85.0 60.734299 89.0 75.008102 386.0 83.013298 504.0 83.049896 115.0 85.028603 155.0 87.044998 179.0 99.0084 563.0 101.024101 493.0 111.081398 212.0 115.0037 153.0 125.097099 265.0 150.333206 103.0 163.113907 123.0 164.639099 104.0 171.102493 582.0 171.908905 110.0 173.082001 282.0 174.805496 112.0 181.123199 239.0 187.098099 242.0 199.133301 170.0 207.102997 231.0 211.134796 204.0 211.153198 235.0 225.113693 999.0 225.511002 114.0 243.124207 651.0 255.144196 231.0 257.141907 126.0 273.208588 304.0 317.1604 437.0 317.197388 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346586 PEPMASS=295.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Ritodrine (delta mass: 8.9373 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G6:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346586 SCANS=25047 70.435898 190.0 70.986198 196.0 76.572098 195.0 97.066101 229.0 135.081497 204.0 142.030701 227.0 143.821198 230.0 164.672394 231.0 172.022003 229.0 175.847 225.0 211.135605 295.0 262.048798 729.0 277.072113 998.0 280.058502 412.0 286.149902 243.0 295.051697 240.0 295.083313 999.0 295.156189 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346587 PEPMASS=513.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 364.1528 Da; putative annotation: N/A; putative formula: C19H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346587 SCANS=25048 57.033699 209.0 59.012798 558.0 69.0336 184.0 71.012604 270.0 72.992104 673.0 73.028503 950.0 75.007698 344.0 81.0336 176.0 83.012802 242.0 85.028397 427.0 87.007599 379.0 87.0438 199.0 95.049301 160.0 97.028503 476.0 99.007599 268.0 99.044197 351.0 101.0233 391.0 109.028397 248.0 109.064697 168.0 111.007698 237.0 111.0439 334.0 113.023499 254.0 115.0392 158.0 116.926903 189.0 123.044403 268.0 125.023102 207.0 125.059998 246.0 127.038803 223.0 131.0345 210.0 135.043701 182.0 137.060104 291.0 149.059799 209.0 151.039001 186.0 151.075699 183.0 153.054794 150.0 155.0336 152.0 159.080505 157.0 160.841507 194.0 161.059998 159.0 163.0755 191.0 165.054794 184.0 167.070908 199.0 177.091293 146.0 191.071304 156.0 205.085007 162.0 218.741394 999.0 227.106705 148.0 243.101303 206.0 259.095795 180.0 513.188721 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346588 PEPMASS=511.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 318.2559 Da; putative annotation: N/A; putative formula: C21H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_U:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346588 SCANS=25049 58.665699 14.0 59.012901 371.0 61.987499 17.0 63.135899 20.0 68.994904 15.0 71.0131 296.0 73.028702 88.0 75.008102 67.0 80.2519 15.0 83.013397 21.0 85.0289 28.0 89.024002 125.0 95.013603 36.0 101.024101 236.0 102.956596 320.0 112.985703 126.0 113.024399 437.0 113.060898 74.0 119.034897 65.0 127.076103 64.0 140.125305 20.0 143.035095 23.0 161.045502 28.0 177.164795 64.0 191.180893 35.0 205.198395 18.0 233.194397 16.0 238.932098 63.0 255.233002 21.0 258.1745 17.0 259.243713 67.0 277.151093 16.0 280.515106 18.0 281.227112 139.0 285.220886 184.0 299.238007 309.0 303.233002 999.0 304.238495 96.0 306.999786 19.0 317.248413 396.0 327.233704 80.0 345.242706 220.0 346.248199 33.0 357.245087 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346589 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346589 SCANS=25050 56.223202 49.0 57.034599 132.0 58.7355 58.0 59.013699 187.0 59.234901 50.0 67.018898 305.0 69.0345 129.0 71.013802 271.0 73.0298 80.0 73.820503 58.0 78.959198 176.0 79.1632 60.0 80.963303 86.0 83.050301 114.0 85.029503 283.0 87.008904 136.0 88.986801 62.0 91.461899 83.0 93.034698 999.0 97.029503 122.0 98.1605 60.0 98.405296 66.0 98.955704 129.0 99.008904 210.0 100.7211 72.0 111.008598 123.0 111.045097 112.0 111.157303 75.0 128.678604 72.0 129.019806 321.0 164.502701 79.0 165.940796 100.0 173.045502 647.0 179.041504 69.0 191.056702 135.0 205.195999 75.0 219.051498 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346590 PEPMASS=281.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 70.004 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:20_Lab_33_A5M_Neg_MS2_3_28_07_2021:scan:56 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346590 SCANS=25051 57.0331 222.0 57.034698 222.0 71.0131 222.0 71.015701 222.0 72.9925 111.0 73.003799 111.0 78.956703 111.0 79.026497 111.0 79.957199 111.0 85.0299 333.0 87.008797 999.0 89.022003 111.0 95.952904 111.0 96.958099 222.0 96.961098 333.0 97.028397 111.0 98.034203 111.0 101.025002 111.0 101.044502 111.0 101.0476 111.0 108.014603 111.0 108.018799 111.0 110.972198 111.0 110.976501 111.0 110.979698 111.0 110.983002 111.0 111.007698 222.0 111.009804 333.0 111.042099 111.0 113.064102 111.0 115.093498 111.0 116.069801 111.0 117.013901 111.0 118.940102 111.0 119.034798 111.0 120.962898 111.0 123.007301 111.0 123.045799 111.0 124.055298 111.0 127.106102 111.0 129.011398 111.0 129.017197 222.0 129.018295 222.0 129.021805 444.0 149.071701 222.0 153.016998 222.0 281.088104 444.0 281.091492 333.0 281.098389 333.0 281.115387 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346591 PEPMASS=419.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 254.0286 Da; putative annotation: N/A; putative formula: C8H6N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346591 SCANS=25052 57.034199 99.0 87.011299 143.0 99.009804 218.0 129.019104 373.0 147.031403 478.0 191.023895 999.0 209.034698 792.0 223.007294 262.0 320.985413 78.0 401.101288 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346592 PEPMASS=354.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 163.0049 Da; putative annotation: N/A; putative formula: C5H2N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346592 SCANS=25053 59.0131 123.0 68.997597 25.0 71.013199 203.0 72.9925 89.0 73.0289 90.0 74.024101 44.0 75.008301 29.0 80.964699 76.0 85.028999 84.0 87.008301 42.0 88.039902 29.0 89.023903 142.0 93.034203 71.0 99.0084 662.0 99.011597 40.0 100.011902 70.0 101.0242 102.0 105.019096 38.0 111.008598 80.0 111.044998 49.0 113.0243 157.0 117.019096 58.0 128.035294 39.0 129.019196 33.0 131.034897 67.0 135.029694 290.0 143.045807 124.0 151.781494 28.0 155.034698 25.0 157.014297 40.0 161.009003 999.0 161.015701 45.0 162.012405 125.0 162.041107 37.0 163.013397 40.0 163.024307 142.0 173.045303 205.0 174.048904 36.0 175.024902 89.0 176.331802 27.0 179.046295 70.0 179.056198 24.0 182.354095 26.0 191.055893 234.0 193.035202 37.0 210.089005 28.0 225.018997 73.0 235.046097 25.0 272.0896 33.0 354.061493 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346593 PEPMASS=367.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 278.1012 Da; putative annotation: N/A; putative formula: C12H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346593 SCANS=25054 57.033501 200.0 58.028801 148.0 59.012699 406.0 71.012802 326.0 72.991997 317.0 73.028397 208.0 75.007698 666.0 79.956398 146.0 80.964203 212.0 85.028503 999.0 86.024002 143.0 87.007698 403.0 97.028603 136.0 97.064903 133.0 99.007698 300.0 99.044098 125.0 101.023499 199.0 109.028603 137.0 110.023697 125.0 111.043999 209.0 112.039398 133.0 113.023399 597.0 121.064796 116.0 124.039497 182.0 125.023598 125.0 137.059998 163.0 138.055206 116.0 139.039307 117.0 147.080704 134.0 154.0504 131.0 175.076004 134.0 175.112503 201.0 177.076004 124.0 177.091599 176.0 190.123596 137.0 191.106796 142.0 214.251205 123.0 217.087006 169.0 217.123093 170.0 218.118103 142.0 235.097305 151.0 279.122711 163.0 323.077789 121.0 323.112488 139.0 324.109589 144.0 366.084503 319.0 366.122711 348.0 367.0672 338.0 367.099792 834.0 367.126404 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346594 PEPMASS=261.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 73.02 Da; putative annotation: N/A; putative formula: CH4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC06:scan:31777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346594 SCANS=25055 129.060196 999.0 129.103607 225.0 171.076294 578.0 187.073502 979.0 188.063705 695.0 215.068298 813.0 215.068298 911.0 231.670502 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346595 PEPMASS=527.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:5227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346595 SCANS=25056 143.033707 44.0 148.749603 56.0 152.325394 17.0 155.991898 20.0 161.044403 120.0 165.054901 27.0 169.013 33.0 173.541199 253.0 179.054993 999.0 196.110199 20.0 271.097504 83.0 285.061707 36.0 301.108185 23.0 313.054993 42.0 327.1073 47.0 385.076385 42.0 389.922791 23.0 442.524506 26.0 443.0224 48.0 451.159393 907.0 452.165497 61.0 466.033386 30.0 479.118011 437.0 480.12439 47.0 481.168915 84.0 481.229095 71.0 505.534393 32.0 509.128601 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346596 PEPMASS=222.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 70.0483 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346596 SCANS=25057 71.012802 130.0 71.013397 206.0 71.013901 200.0 71.014503 127.0 72.993103 91.0 74.024101 91.0 74.024696 92.0 75.0075 94.0 75.008102 163.0 75.008698 189.0 75.0093 128.0 79.955002 99.0 79.955597 376.0 79.956299 704.0 79.957001 999.0 79.957703 862.0 79.958397 525.0 79.959 216.0 80.9646 91.0 80.965302 94.0 118.073402 118.0 118.0746 152.0 123.899498 103.0 123.900803 191.0 123.9021 258.0 123.903397 202.0 123.904701 116.0 133.062698 178.0 133.064194 319.0 133.065598 430.0 133.067093 347.0 133.068497 206.0 134.065704 256.0 134.067093 529.0 134.068604 809.0 134.070099 772.0 134.071503 490.0 134.072998 230.0 158.1035 161.0 158.105392 226.0 158.1073 182.0 158.109207 104.0 160.121094 144.0 160.123001 133.0 222.0737 201.0 222.076797 376.0 222.079895 534.0 222.083099 448.0 222.086197 264.0 222.089401 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346597 PEPMASS=175.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 67.0163 Da; putative annotation: N/A; putative formula: C2HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D002d0:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346597 SCANS=25058 65.013199 640.0 65.997101 121.0 66.0084 303.0 67.028801 81.0 68.012802 103.0 69.008102 73.0 79.028999 70.0 80.049202 99.0 81.044403 158.0 82.039703 234.0 83.023598 96.0 91.0289 139.0 92.0243 145.0 93.008202 842.0 95.023903 84.0 105.044601 134.0 106.028603 66.0 106.039902 484.0 107.0243 203.0 107.035202 122.0 107.0429 69.0 108.055397 81.0 109.039597 71.0 109.050598 76.0 116.0243 64.0 119.0476 134.0 120.019096 204.0 120.055496 127.0 121.039703 84.0 121.050797 220.0 122.034798 63.0 129.019501 208.0 131.035599 101.0 132.055405 119.0 133.015106 61.0 133.039902 385.0 133.050995 999.0 133.059204 59.0 133.076096 67.0 134.035095 433.0 134.044907 69.0 134.071304 342.0 147.030396 120.0 147.066498 277.0 148.050797 407.0 148.061401 126.0 154.991806 87.0 175.025696 85.0 175.0616 651.0 175.098099 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346598 PEPMASS=567.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 226.1202 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346598 SCANS=25059 54.843498 120.0 57.587898 126.0 59.012699 173.0 59.7477 137.0 62.418598 130.0 63.287998 144.0 71.012901 354.0 73.028503 152.0 77.133102 136.0 89.023399 204.0 99.044098 999.0 101.023399 180.0 113.0233 208.0 115.075401 611.0 129.090805 305.0 143.033905 160.0 149.901993 186.0 161.044601 383.0 211.112595 150.0 219.303696 220.0 323.097198 374.0 341.1073 388.0 357.193512 152.0 422.635712 141.0 439.181305 640.0 503.249512 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346599 PEPMASS=342.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 85.9831 Da; putative annotation: N/A; putative formula: C3H2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P74:scan:29094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346599 SCANS=25060 147.120193 101.0 168.965103 979.0 224.233597 101.0 225.985901 575.0 256.009491 727.0 298.008514 484.0 298.008514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346600 PEPMASS=129.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 19.0138 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF55_NEG:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346600 SCANS=25061 54.473499 301.0 55.546398 333.0 59.678001 353.0 62.886902 292.0 78.737396 321.0 83.032204 539.0 85.028702 730.0 87.306297 330.0 107.9496 301.0 110.015099 310.0 124.646599 334.0 129.018097 482.0 129.037598 999.0 129.054794 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346601 PEPMASS=659.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 314.0632 Da; putative annotation: N/A; putative formula: C13H14O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346601 SCANS=25062 53.084999 163.0 53.8494 150.0 56.7645 147.0 57.033798 173.0 60.294201 181.0 61.962898 188.0 61.978199 147.0 69.483002 173.0 89.024101 263.0 89.793404 163.0 105.443901 185.0 109.0298 177.0 112.985603 450.0 119.826599 192.0 121.029602 526.0 125.950996 175.0 127.4646 178.0 137.263702 189.0 149.061005 202.0 151.003799 201.0 165.055893 302.0 169.014496 508.0 178.143097 198.0 179.070801 999.0 186.517197 232.0 198.468704 175.0 199.598602 200.0 203.071594 445.0 205.087402 551.0 234.363495 190.0 300.99939 321.0 325.107086 872.0 326.111908 246.0 327.125092 373.0 329.140686 302.0 384.916412 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346602 PEPMASS=490.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 329.1839 Da; putative annotation: N/A; putative formula: C16H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H4:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346602 SCANS=25063 50.306099 283.0 55.1115 284.0 59.013401 354.0 60.0326 305.0 61.987701 487.0 69.621002 311.0 70.841797 321.0 71.013298 314.0 84.630402 365.0 101.024498 999.0 113.0242 434.0 125.097198 536.0 159.868301 396.0 161.045898 496.0 187.098404 500.0 286.133209 538.0 315.181 492.0 447.222107 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346603 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_026:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346603 SCANS=25064 50.9515 127.0 57.033401 782.0 59.0126 999.0 69.033501 139.0 71.049103 258.0 72.991699 615.0 73.028 443.0 80.915703 183.0 80.963997 227.0 83.0495 324.0 85.028297 259.0 85.064796 253.0 86.950798 162.0 87.007698 455.0 87.043701 229.0 95.0485 201.0 97.028099 177.0 97.065002 231.0 99.044296 211.0 101.022301 187.0 109.064697 237.0 109.212196 133.0 111.044296 274.0 111.080597 202.0 113.0224 247.0 121.064102 182.0 125.022797 164.0 125.058998 280.0 125.096298 178.0 137.060104 150.0 137.095093 223.0 139.073807 164.0 151.111496 146.0 163.106506 136.0 179.1082 169.0 191.105194 178.0 205.156693 244.0 207.135101 195.0 231.174103 320.0 275.202789 218.0 337.199188 156.0 381.183594 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346604 PEPMASS=384.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 43.8245 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346604 SCANS=25065 69.304001 106.0 71.0131 999.0 71.045601 48.0 71.557198 140.0 72.030403 112.0 72.569504 92.0 85.028297 154.0 87.007004 168.0 89.024498 694.0 89.039001 109.0 89.285599 101.0 89.308998 90.0 89.575996 90.0 95.002998 62.0 107.0336 160.0 112.959297 50.0 112.985802 655.0 113.042 53.0 113.122299 98.0 113.191498 76.0 113.273804 67.0 113.414902 56.0 113.988503 118.0 114.704697 112.0 119.0354 498.0 119.288597 53.0 119.512299 50.0 120.0364 143.0 161.045303 90.0 178.950394 90.0 179.057098 560.0 179.100693 73.0 180.356598 50.0 180.973206 118.0 341.108795 367.0 342.111908 243.0 342.535004 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346605 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 14.014 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_186_EF26-RtExud-NH4NO3-Norig-w5-12h_1__528:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346605 SCANS=25066 61.9869 14.0 123.0439 772.0 150.054398 999.0 167.056702 16.0 182.080505 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346606 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 204.1521 Da; putative annotation: N/A; putative formula: C7H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_034:scan:3661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346606 SCANS=25067 57.0336 570.0 59.012798 999.0 66.001602 175.0 71.0131 229.0 72.992302 198.0 73.028801 537.0 75.008202 171.0 76.6632 186.0 80.9646 304.0 83.049004 197.0 85.028297 270.0 87.007698 448.0 95.935097 226.0 96.958801 413.0 97.064697 215.0 99.044296 306.0 116.926804 220.0 126.902802 433.0 137.096802 240.0 193.124298 218.0 203.143204 240.0 209.305496 183.0 395.181091 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346607 PEPMASS=663.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 123.0526 Da; putative annotation: N/A; putative formula: C7H9NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S3-0803-NEG:scan:3906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346607 SCANS=25068 272.964996 195.0 328.054596 95.0 328.068787 71.0 426.035614 107.0 540.0625 999.0 540.083618 273.0 663.1073 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346608 PEPMASS=427.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 264.0275 Da; putative annotation: N/A; putative formula: C15H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346608 SCANS=25069 57.033501 603.0 59.012798 999.0 61.596001 220.0 69.033401 290.0 71.0131 428.0 72.991898 949.0 73.027901 321.0 75.007797 292.0 83.049202 216.0 85.028198 328.0 87.0075 742.0 96.9589 273.0 97.027901 324.0 99.007301 291.0 99.0439 315.0 101.0243 300.0 107.048203 325.0 109.0644 273.0 111.008202 217.0 111.043999 229.0 113.023102 425.0 121.063904 410.0 125.0214 332.0 125.058701 270.0 133.064697 227.0 137.059799 387.0 147.079407 245.0 161.094696 236.0 163.070908 203.0 171.117599 236.0 175.076508 218.0 177.088699 335.0 178.271393 680.0 189.090393 369.0 189.126495 550.0 215.105896 466.0 233.117599 410.0 247.0952 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346609 PEPMASS=469.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 128.0919 Da; putative annotation: N/A; putative formula: C2H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:3584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346609 SCANS=25070 71.014603 83.0 73.028603 127.0 76.019402 58.0 78.960602 44.0 96.968201 130.0 112.0448 35.0 116.071899 71.0 140.105499 78.0 143.0858 276.0 145.097595 676.0 167.118301 256.0 173.091995 478.0 179.119598 66.0 187.106293 406.0 217.117599 146.0 227.151794 199.0 229.1185 999.0 253.118698 578.0 271.128998 435.0 289.138611 449.0 318.869904 412.0 323.144806 59.0 469.202606 643.0 469.254303 71.0 469.288086 894.0 469.305511 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346610 PEPMASS=314.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 168.0558 Da; putative annotation: N/A; putative formula: C6H9N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D61_NEG:scan:3952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346610 SCANS=25071 50.125599 93.0 59.5009 76.0 59.7687 76.0 72.893204 67.0 72.963997 82.0 83.746201 83.0 87.806297 73.0 100.277298 78.0 118.057899 86.0 127.050499 200.0 128.0345 90.0 128.053696 245.0 130.304199 68.0 130.476898 73.0 131.215302 70.0 131.7005 74.0 139.058197 93.0 142.219406 74.0 145.061005 999.0 146.058304 147.0 146.064301 811.0 171.827805 85.0 182.965607 78.0 192.440903 77.0 196.822098 77.0 203.740402 74.0 204.482803 74.0 275.854614 79.0 305.628113 77.0 314.114288 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346611 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-2,3-dimethyl-1H-indole (delta mass: 162.0608 Da; putative annotation: N/A; putative formula: C9H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:4533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346611 SCANS=25072 57.352901 100.0 58.1749 98.0 97.7547 131.0 99.908302 115.0 100.974701 120.0 108.0327 124.0 123.689301 119.0 178.050095 999.0 220.060593 316.0 236.985992 124.0 335.556702 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346612 PEPMASS=497.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 346.1648 Da; putative annotation: N/A; putative formula: C18H26N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346612 SCANS=25073 55.0187 44.0 57.034302 79.0 57.517502 36.0 59.013599 171.0 71.013901 463.0 72.993103 64.0 73.525101 39.0 75.008904 420.0 75.972298 34.0 85.029999 386.0 87.0093 83.0 88.956299 49.0 90.594902 40.0 96.942299 39.0 109.927002 45.0 113.025597 172.0 153.596298 47.0 177.427002 37.0 345.155487 999.0 346.158997 80.0 444.26651 47.0 497.277313 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346613 PEPMASS=561.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 220.0575 Da; putative annotation: N/A; putative formula: C12H14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:5536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346613 SCANS=25074 59.0056 134.0 71.0121 134.0 73.030098 115.0 85.025398 115.0 85.985703 115.0 89.018501 134.0 89.455299 115.0 96.731598 115.0 97.023399 134.0 101.020203 267.0 113.020302 134.0 115.0448 115.0 118.914703 115.0 119.034302 115.0 131.035599 115.0 141.014496 115.0 142.012604 115.0 142.607803 115.0 143.042801 134.0 143.434692 115.0 161.041794 999.0 162.546997 115.0 162.867905 115.0 163.318405 115.0 163.924194 115.0 179.050598 668.0 179.694397 115.0 179.984604 115.0 189.036499 115.0 221.073105 401.0 263.0849 134.0 281.083405 401.0 337.8992 134.0 341.115387 401.0 342.037506 115.0 352.938202 115.0 365.131592 115.0 367.137695 115.0 387.114105 115.0 389.129791 115.0 392.92041 134.0 457.96579 115.0 471.932587 115.0 479.153107 115.0 501.345001 115.0 517.080872 115.0 529.994873 115.0 538.962402 115.0 545.244995 115.0 561.164185 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346614 PEPMASS=1143.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 964.5762 Da; putative annotation: N/A; putative formula: C58H76N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:7990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346614 SCANS=25075 87.008499 233.0 87.0093 207.0 89.022499 189.0 89.0233 341.0 89.024101 480.0 89.024902 418.0 89.025703 251.0 101.022202 206.0 101.023102 362.0 101.024101 496.0 101.025101 414.0 101.026001 246.0 113.022301 229.0 113.023499 372.0 113.024597 423.0 113.025803 293.0 125.022499 219.0 125.023804 322.0 125.0252 297.0 125.026497 182.0 143.033401 182.0 143.035095 217.0 161.043503 228.0 161.045502 288.0 161.047394 218.0 179.051697 171.0 179.054001 287.0 179.056305 351.0 179.058502 257.0 235.079498 196.0 235.082993 226.0 277.204193 165.0 277.208588 463.0 277.213013 784.0 277.217285 999.0 277.22171 764.0 277.226105 442.0 379.11731 168.0 379.124298 219.0 379.131287 169.0 397.124695 228.0 397.132202 345.0 397.139709 330.0 397.147186 209.0 559.170471 291.0 559.182983 441.0 559.195618 424.0 559.20813 268.0 577.18689 167.0 577.200012 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346615 PEPMASS=545.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 336.1937 Da; putative annotation: N/A; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E9:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346615 SCANS=25076 50.103001 141.0 50.497299 173.0 54.005299 183.0 57.033901 180.0 59.013199 852.0 59.061001 189.0 65.573097 194.0 69.870697 200.0 70.274101 206.0 71.013397 692.0 73.028999 396.0 79.9478 186.0 83.049797 274.0 84.718903 204.0 85.029404 238.0 87.983299 172.0 89.0243 786.0 93.015602 219.0 101.0243 823.0 113.024696 417.0 118.924698 264.0 119.035202 327.0 125.097504 720.0 134.662094 214.0 146.083405 205.0 147.179306 225.0 173.081696 229.0 187.096802 412.0 191.057602 299.0 545.257019 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346616 PEPMASS=563.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 372.1807 Da; putative annotation: N/A; putative formula: C20H28N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346616 SCANS=25077 59.0163 85.0 71.027496 56.0 101.0243 45.0 113.017303 24.0 117.022903 48.0 131.0354 152.0 173.047501 73.0 191.055801 230.0 223.060303 66.0 307.105011 39.0 563.232178 999.0 563.258789 526.0 563.286804 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346617 PEPMASS=324.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 161.0788 Da; putative annotation: N/A; putative formula: C7H16NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346617 SCANS=25078 57.0411 22.0 59.017399 999.0 61.025799 45.0 71.016602 377.0 85.032204 106.0 89.022598 231.0 101.025101 246.0 113.024696 92.0 163.059296 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346618 PEPMASS=631.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norisoboldine (delta mass: 319.1863 Da; putative annotation: N/A; putative formula: C13H29N5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_111:scan:4006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346618 SCANS=25079 183.114105 26.0 183.970993 50.0 197.033096 14.0 198.2742 13.0 267.199799 11.0 297.120789 679.0 298.190094 253.0 311.153412 999.0 312.133087 764.0 313.090607 32.0 614.335327 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346619 PEPMASS=377.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 46.0997 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_129NEG:scan:5642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346619 SCANS=25080 55.096298 40.0 60.668301 41.0 61.504299 39.0 62.842899 32.0 63.8452 32.0 68.338997 31.0 71.0728 34.0 74.630203 32.0 88.335197 38.0 93.759499 37.0 148.766907 52.0 148.775497 62.0 148.783493 68.0 148.800995 77.0 148.809494 55.0 151.077393 50.0 152.085693 349.0 157.313797 40.0 209.156906 269.0 221.157898 39.0 242.469498 38.0 247.413895 33.0 263.026093 95.0 263.168793 72.0 265.184601 56.0 285.150513 88.0 287.166199 195.0 309.174103 206.0 313.145294 387.0 331.156494 999.0 333.210785 68.0 338.150909 37.0 377.163086 85.0 377.200714 116.0 377.235809 152.0 377.258606 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346620 PEPMASS=383.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 42.0012 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346620 SCANS=25081 57.034401 459.0 59.013599 965.0 60.743401 293.0 71.013702 685.0 72.992897 999.0 80.965103 426.0 85.029503 482.0 87.008797 559.0 95.0504 490.0 97.029404 430.0 109.065804 522.0 112.0401 422.0 112.985199 438.0 113.0242 530.0 121.0662 538.0 125.0243 545.0 138.093399 373.0 145.102798 363.0 147.081299 595.0 149.060806 506.0 151.076202 568.0 161.096802 459.0 163.113403 644.0 165.056305 454.0 165.091904 423.0 175.076508 411.0 177.054901 386.0 189.092102 874.0 189.128601 557.0 233.118393 397.0 346.660889 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346621 PEPMASS=375.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.1222 Da; putative annotation: Val-Pro; putative formula: C10H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346621 SCANS=25082 52.884998 28.0 53.656502 29.0 59.012699 123.0 61.987301 100.0 71.012802 81.0 74.023499 49.0 85.028603 34.0 85.765999 28.0 87.007797 28.0 87.044502 29.0 88.038803 32.0 89.023399 657.0 100.7733 29.0 101.023102 82.0 110.023399 57.0 114.054901 60.0 116.070602 62.0 117.866501 26.0 128.033707 49.0 129.037094 26.0 177.039505 36.0 197.0448 114.0 213.123901 999.0 222.403793 35.0 223.821594 29.0 235.785797 29.0 243.098404 111.0 255.134705 29.0 277.156006 76.0 285.069794 57.0 285.146393 283.0 287.125397 101.0 293.940887 33.0 331.17041 43.0 339.15799 41.0 375.114807 32.0 375.202209 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346622 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 72.0213 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346622 SCANS=25083 57.034 56.0 57.034199 65.0 57.034401 45.0 59.013401 57.0 59.013599 52.0 61.9879 55.0 61.988098 57.0 71.012901 75.0 71.013199 154.0 71.013496 238.0 71.013802 241.0 71.014099 156.0 71.014397 74.0 79.956398 44.0 79.956703 110.0 79.9571 181.0 79.957397 210.0 79.957703 148.0 79.958099 79.0 80.964302 65.0 80.9646 149.0 80.964996 240.0 80.965302 266.0 80.965599 182.0 80.966003 94.0 85.028503 56.0 85.0289 135.0 85.029297 221.0 85.029602 251.0 85.029999 175.0 85.030403 93.0 87.008301 54.0 87.008698 76.0 87.009102 64.0 89.023102 94.0 89.023499 316.0 89.023903 647.0 89.0243 999.0 89.024696 993.0 89.025101 638.0 89.025497 305.0 89.025902 83.0 95.013603 60.0 95.014099 61.0 105.019302 52.0 113.0233 121.0 113.023903 205.0 113.024399 262.0 113.025002 200.0 113.025597 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346623 PEPMASS=234.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid CollisionEnergy:205060 (delta mass: 32.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346623 SCANS=25084 51.9426 11.0 69.904198 10.0 75.008698 29.0 84.662697 12.0 100.040802 18.0 101.202698 11.0 109.378601 12.0 112.040802 14.0 116.035301 19.0 142.050797 26.0 148.257706 11.0 148.856506 11.0 155.201401 11.0 176.092499 18.0 202.0616 17.0 202.078705 999.0 203.082306 131.0 208.480606 10.0 234.098099 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346624 PEPMASS=463.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 270.2562 Da; putative annotation: N/A; putative formula: C17H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:13303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346624 SCANS=25085 55.349499 68.0 59.0131 291.0 61.6777 70.0 71.013298 319.0 72.6539 89.0 72.863899 76.0 78.073997 73.0 78.958702 108.0 83.235298 79.0 85.029099 103.0 89.0242 221.0 90.461197 81.0 101.024399 199.0 113.024498 671.0 115.198097 69.0 116.439003 82.0 118.230904 68.0 118.744499 70.0 118.864304 71.0 119.035004 85.0 119.064301 77.0 120.013603 67.0 120.309799 71.0 123.561302 98.0 143.035095 81.0 144.964294 78.0 146.923004 92.0 154.482498 74.0 161.045303 104.0 187.097397 130.0 197.445602 85.0 242.1091 87.0 255.233002 999.0 256.235901 184.0 269.248413 254.0 297.243713 271.0 359.193298 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346625 PEPMASS=331.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 102.0294 Da; putative annotation: N/A; putative formula: H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346625 SCANS=25086 78.960403 112.0 96.968201 908.0 96.982201 50.0 150.984497 93.0 199.003296 302.0 211.000702 999.0 229.013199 456.0 229.031097 38.0 313.042786 134.0 331.033112 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346626 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346626 SCANS=25087 41.996498 354.0 59.011398 708.0 79.952599 354.0 84.002502 177.0 85.069901 177.0 87.042397 354.0 93.029198 354.0 95.043503 177.0 96.954697 885.0 99.040199 177.0 107.0522 177.0 108.009697 177.0 109.030098 708.0 111.041 354.0 113.095596 177.0 115.042397 177.0 119.053299 177.0 120.015198 177.0 121.027298 531.0 122.037498 531.0 123.039398 999.0 124.0187 354.0 125.056999 354.0 127.002403 177.0 133.095398 354.0 134.032593 354.0 136.997101 177.0 143.075394 177.0 146.029007 177.0 149.019608 354.0 150.052505 177.0 151.033707 177.0 154.972794 177.0 155.112793 177.0 156.061203 177.0 162.050095 177.0 171.067398 177.0 176.040298 354.0 177.091705 354.0 185.052994 354.0 187.077393 354.0 201.093903 354.0 207.052597 354.0 213.007904 354.0 229.094604 354.0 237.074005 177.0 243.064301 531.0 245.099701 177.0 255.073898 177.0 273.102692 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346627 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 154.0792 Da; putative annotation: N/A; putative formula: C12H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346627 SCANS=25088 57.0336 299.0 59.012901 837.0 69.0336 213.0 71.012802 461.0 72.992104 999.0 73.028503 799.0 75.007599 590.0 81.033401 239.0 83.013 340.0 85.028503 359.0 87.0075 562.0 87.044098 241.0 93.033401 244.0 95.049103 251.0 97.028297 485.0 99.007401 398.0 99.043701 411.0 101.023201 500.0 107.049004 280.0 109.028198 272.0 109.065002 198.0 111.007599 197.0 111.044197 393.0 113.023499 399.0 113.059601 211.0 115.038498 290.0 115.919403 303.0 116.927803 408.0 123.044098 336.0 125.023201 360.0 125.060204 216.0 127.038902 196.0 135.044098 229.0 137.024307 250.0 137.059906 351.0 139.039001 359.0 149.060501 192.0 149.097107 190.0 151.0392 205.0 153.054703 245.0 160.841003 331.0 171.080505 208.0 175.076401 242.0 177.054901 201.0 191.070999 205.0 205.0849 206.0 207.064301 214.0 225.765305 332.0 417.156891 254.0 511.180206 938.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346628 PEPMASS=445.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 282.1111 Da; putative annotation: N/A; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346628 SCANS=25089 57.0336 335.0 59.012901 681.0 67.775299 188.0 71.013 436.0 72.991997 782.0 73.028503 769.0 75.007698 679.0 78.354797 189.0 81.033699 278.0 83.012802 277.0 83.049202 207.0 85.028503 412.0 87.007797 999.0 87.044296 402.0 97.028801 492.0 99.044098 281.0 101.023598 559.0 109.028702 229.0 111.043999 364.0 113.023499 398.0 113.060402 191.0 121.064903 230.0 123.044502 313.0 125.023697 413.0 125.059799 204.0 127.0392 365.0 135.080597 244.0 137.060303 253.0 139.0392 324.0 141.054703 228.0 145.050598 202.0 153.054703 319.0 161.059204 260.0 165.054901 363.0 167.069305 355.0 181.048203 224.0 189.297104 191.0 191.701294 230.0 193.051193 241.0 194.432495 196.0 205.457306 178.0 219.103394 235.0 219.169205 707.0 219.196396 877.0 303.137787 255.0 365.160706 213.0 409.146698 239.0 445.1651 961.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346629 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 234.0892 Da; putative annotation: N/A; putative formula: C13H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346629 SCANS=25090 55.027699 213.0 57.0336 269.0 59.012798 830.0 71.012901 318.0 72.992203 639.0 73.028397 945.0 75.007797 288.0 83.012703 236.0 85.028702 598.0 87.007698 666.0 87.044197 378.0 97.028603 295.0 107.049599 211.0 111.044403 387.0 113.023697 222.0 123.044197 281.0 125.023804 326.0 125.059898 347.0 127.0392 341.0 135.044998 285.0 137.060501 218.0 139.039307 339.0 139.076004 347.0 149.060303 366.0 149.095001 209.0 151.040405 243.0 151.076096 302.0 163.076202 252.0 165.055405 348.0 165.091705 218.0 177.055695 243.0 177.092102 311.0 179.071503 309.0 193.085495 253.0 203.107803 284.0 205.086197 377.0 209.082703 235.0 217.087799 212.0 219.102295 245.0 220.260803 356.0 220.287598 708.0 223.060806 231.0 233.081696 235.0 247.098801 219.0 275.127411 227.0 291.085297 220.0 381.153198 519.0 381.198914 303.0 427.156311 999.0 427.214386 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346630 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 69.0103 Da; putative annotation: N/A; putative formula: H-1N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_73:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346630 SCANS=25091 153.833405 707.0 165.044098 816.0 165.044098 999.0 165.046097 858.0 168.066406 932.0 193.049103 623.0 193.049103 858.0 194.081406 630.0 207.066803 647.0 209.081207 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346631 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 192.0419 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:6792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346631 SCANS=25092 50.029202 78.0 52.342098 67.0 54.0075 78.0 56.2132 87.0 59.013 256.0 71.0131 159.0 74.603996 80.0 85.028999 155.0 87.0355 93.0 88.160698 92.0 95.581398 79.0 101.024101 258.0 119.034798 180.0 119.050003 694.0 119.962502 82.0 145.029205 841.0 149.060501 96.0 159.503006 95.0 161.060699 255.0 163.039902 999.0 164.043594 114.0 169.014206 97.0 173.045502 184.0 175.039795 170.0 176.011597 101.0 191.034805 388.0 191.071198 304.0 193.050705 146.0 200.224197 88.0 205.050705 106.0 217.0504 519.0 218.053802 109.0 235.024902 341.0 235.061493 237.0 265.071686 155.0 327.986115 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346632 PEPMASS=321.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 175.0234 Da; putative annotation: N/A; putative formula: C6H12NO-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346632 SCANS=25093 115.006203 343.0 115.034798 199.0 144.046097 999.0 145.046799 367.0 146.066498 229.0 187.050095 379.0 208.931702 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346633 PEPMASS=925.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 732.3277 Da; putative annotation: N/A; putative formula: C28H52N4O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346633 SCANS=25094 71.012199 78.0 71.012802 147.0 71.013397 212.0 71.013901 185.0 71.014503 113.0 72.9925 114.0 72.993103 113.0 85.027603 125.0 85.028297 254.0 85.029099 390.0 85.0298 380.0 85.030602 243.0 85.031303 115.0 95.013802 100.0 95.014702 84.0 113.021599 235.0 113.022697 501.0 113.023804 786.0 113.025002 803.0 113.0261 524.0 113.027199 258.0 175.019501 112.0 175.021698 229.0 175.023895 351.0 175.026093 346.0 175.028305 222.0 175.030502 107.0 193.033295 110.0 193.035797 131.0 193.038406 94.0 212.1353 106.0 212.138306 354.0 212.141205 644.0 212.144104 894.0 212.147095 754.0 212.149994 455.0 212.152893 180.0 242.145905 92.0 242.149506 206.0 242.153107 330.0 242.156601 355.0 242.160202 238.0 242.163803 123.0 286.131897 192.0 286.136505 503.0 286.141113 838.0 286.145691 999.0 286.150299 725.0 286.154785 405.0 286.159485 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346634 PEPMASS=681.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_RA10_01_3156:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346634 SCANS=25095 70.001801 141.0 70.042297 424.0 101.025497 640.0 136.017105 436.0 161.048706 999.0 179.057205 369.0 263.0737 409.0 323.097504 678.0 357.141815 279.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346635 PEPMASS=331.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 60.1522 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-038605358_L_114_NEG_11Oct16_Lola-WCSH8005:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346635 SCANS=25096 97.197502 48.0 101.183098 29.0 103.413101 36.0 113.194199 49.0 115.226303 21.0 125.161697 35.0 127.1418 67.0 129.0858 36.0 137.231903 27.0 143.127701 46.0 145.225906 51.0 155.110199 36.0 157.173203 24.0 161.215302 29.0 167.077499 31.0 169.257797 30.0 171.186005 31.0 185.210297 45.0 195.102798 27.0 199.196396 45.0 201.214706 50.0 215.192398 72.0 217.220596 39.0 227.160995 88.0 229.170303 46.0 231.077301 62.0 233.163406 66.0 239.332993 40.0 243.167007 141.0 247.250198 32.0 249.137695 39.0 256.292206 23.0 257.22699 69.0 259.17099 45.0 267.434692 21.0 269.278412 109.0 271.111786 756.0 273.233002 205.0 285.185699 47.0 287.21701 590.0 289.213409 101.0 293.177185 51.0 295.225189 57.0 297.266693 67.0 301.395691 52.0 303.281189 36.0 309.875305 36.0 313.256989 999.0 314.252808 44.0 331.395599 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346636 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 324.1056 Da; putative annotation: N/A; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_94:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346636 SCANS=25097 155.315308 89.0 161.048798 845.0 161.050797 999.0 161.514999 193.0 161.652298 112.0 162.327805 243.0 179.040695 625.0 179.053497 181.0 179.053497 860.0 281.077515 764.0 281.082794 112.0 281.088104 991.0 281.09079 521.0 341.108185 729.0 341.519196 285.0 383.105713 729.0 383.118103 409.0 383.121185 636.0 383.12439 216.0 383.12439 660.0 383.12439 964.0 384.129608 775.0 425.122711 532.0 425.125885 729.0 425.391388 96.0 500.047302 791.0 503.19339 660.0 544.919678 181.0 545.134827 89.0 545.153381 714.0 545.157104 347.0 545.16449 976.0 545.186829 498.0 545.201599 382.0 545.528198 89.0 545.866028 297.0 587.155884 347.0 587.190613 513.0 588.180603 104.0 619.822021 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346637 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 252.1369 Da; putative annotation: N/A; putative formula: C15H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346637 SCANS=25098 57.033001 136.0 59.012501 999.0 68.996696 131.0 71.012398 348.0 73.027802 141.0 83.0485 118.0 85.027802 181.0 87.007698 139.0 89.022903 568.0 99.007103 186.0 101.022903 238.0 107.048798 586.0 113.022903 135.0 121.064499 372.0 125.6035 145.0 127.038597 244.0 142.686905 119.0 145.050095 230.0 147.0802 288.0 148.955902 180.0 149.096497 395.0 152.321701 131.0 152.334793 125.0 163.075699 904.0 164.083405 805.0 164.925507 191.0 165.090805 987.0 189.091705 370.0 197.619095 123.0 207.101898 311.0 246.338196 157.0 263.899597 121.0 278.914703 390.0 311.149902 200.0 316.412109 138.0 415.149414 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346638 PEPMASS=239.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 25.9855 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:5996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346638 SCANS=25099 53.086201 76.0 54.579899 82.0 56.498402 80.0 59.187099 65.0 62.2094 78.0 63.9286 68.0 69.838097 69.0 73.629303 76.0 75.673698 84.0 78.453697 71.0 79.024902 75.0 79.300697 75.0 90.276604 74.0 91.933601 91.0 103.678001 85.0 114.270599 94.0 117.517502 79.0 120.610397 78.0 123.045097 502.0 150.915298 220.0 151.039703 582.0 152.035294 146.0 166.050705 147.0 169.500397 78.0 171.630707 78.0 195.029495 999.0 196.033096 232.0 210.040497 159.0 212.916107 133.0 217.080399 94.0 235.964996 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346639 PEPMASS=1059.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 898.281 Da; putative annotation: N/A; putative formula: C40H50N8O10S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200507_neg_2:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346639 SCANS=25100 85.028 295.0 87.007202 253.0 97.027802 386.0 101.022697 999.0 102.728302 193.0 109.755402 219.0 113.022903 490.0 125.355003 201.0 143.033401 358.0 148.639206 221.0 161.044296 638.0 205.447296 208.0 207.748703 210.0 211.643402 245.0 211.816895 228.0 216.784607 197.0 221.066498 341.0 223.279694 204.0 299.281586 211.0 357.22879 219.0 442.449585 224.0 512.498718 285.0 588.952271 266.0 593.145325 239.0 911.863403 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346640 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 124.0524 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_34b_NEG:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346640 SCANS=25101 57.033699 237.0 59.012798 393.0 69.033699 129.0 71.012802 201.0 72.992104 448.0 73.028503 421.0 75.007599 179.0 80.964104 165.0 83.049301 168.0 85.028603 216.0 87.007599 418.0 87.044296 159.0 96.959297 203.0 97.028297 194.0 97.064796 168.0 99.044296 273.0 109.028198 126.0 109.0653 179.0 111.044403 200.0 113.023399 185.0 113.059898 128.0 115.0392 196.0 123.044098 208.0 123.0802 193.0 125.024002 185.0 125.060204 310.0 127.039703 140.0 135.080704 154.0 137.060196 170.0 139.039001 184.0 139.076004 136.0 141.055298 158.0 149.096497 261.0 165.091003 152.0 167.071106 219.0 167.107407 211.0 169.050705 124.0 193.087097 130.0 211.061005 132.0 211.096893 250.0 225.1465 169.0 229.100906 127.0 255.0867 149.0 273.097504 181.0 273.129211 185.0 299.077606 305.0 299.112915 163.0 317.042297 154.0 317.084991 999.0 317.123688 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346641 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H1:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346641 SCANS=25102 57.033798 294.0 59.0131 999.0 60.741501 168.0 66.127502 232.0 71.013199 302.0 71.049698 187.0 73.0289 263.0 75.008102 213.0 83.049896 224.0 85.029198 415.0 87.044899 327.0 88.992996 180.0 89.0242 452.0 96.969498 335.0 97.029503 325.0 99.063698 214.0 103.039299 189.0 113.061302 294.0 115.0401 530.0 123.008598 234.0 125.061096 588.0 127.038101 250.0 132.632706 226.0 139.039902 383.0 274.906189 218.0 275.720612 229.0 301.131104 645.0 301.167908 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346642 PEPMASS=227.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 75.0216 Da; putative annotation: N/A; putative formula: C4HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346642 SCANS=25103 107.053497 187.0 108.020302 564.0 122.035896 999.0 138.067795 213.0 139.072495 427.0 152.080002 223.0 153.097 168.0 154.057602 337.0 227.0858 818.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346643 PEPMASS=849.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 658.3977 Da; putative annotation: N/A; putative formula: C32H58N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:3685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346643 SCANS=25104 59.0126 399.0 62.530701 41.0 65.459396 41.0 66.792397 264.0 66.794403 399.0 71.012604 405.0 74.415604 51.0 85.028198 291.0 87.3172 43.0 89.023201 529.0 97.028397 64.0 99.007401 84.0 100.802696 45.0 101.023201 425.0 104.690102 40.0 105.347702 50.0 113.023399 228.0 146.060303 192.0 149.033707 65.0 150.041199 69.0 166.073303 46.0 173.082397 68.0 178.072693 191.0 191.055603 999.0 199.716599 50.0 206.104095 207.0 212.282806 48.0 218.775696 49.0 254.0914 54.0 255.233002 953.0 322.648499 59.0 323.162292 397.0 334.314514 52.0 365.172211 88.0 431.439789 53.0 475.342987 45.0 514.895691 57.0 824.930176 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346644 PEPMASS=212.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.0287 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346644 SCANS=25105 59.016701 115.0 87.011703 303.0 98.031403 693.0 111.055199 53.0 122.062599 497.0 124.064102 891.0 134.060699 999.0 138.052902 59.0 141.005402 238.0 142.050201 119.0 142.062805 179.0 146.096207 60.0 168.048203 584.0 168.1017 340.0 212.075195 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346645 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 194.0942 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346645 SCANS=25106 59.013199 999.0 63.9618 15.0 65.399902 10.0 66.924797 12.0 71.013397 88.0 73.029099 24.0 79.9571 37.0 80.964798 18.0 85.028999 23.0 87.008301 13.0 88.643402 12.0 89.023903 19.0 92.125801 14.0 101.0242 72.0 113.024399 63.0 119.034302 22.0 120.481499 13.0 125.024902 18.0 137.023804 23.0 143.035294 18.0 151.076401 335.0 159.029907 24.0 161.045502 265.0 189.058899 33.0 222.461594 15.0 313.09491 21.0 313.129913 322.0 341.117706 26.0 373.095703 25.0 373.175995 93.0 373.259094 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346646 PEPMASS=1293.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 1112.631 Da; putative annotation: N/A; putative formula: C63H84N8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346646 SCANS=25107 52.935902 67.0 59.013199 657.0 64.968399 78.0 71.013199 372.0 72.992798 94.0 73.028801 221.0 77.879097 78.0 85.029198 396.0 86.000397 129.0 87.0084 204.0 87.181999 74.0 89.024101 105.0 101.0243 143.0 103.040199 150.0 115.040001 277.0 120.4879 78.0 127.039398 91.0 131.034698 152.0 141.091995 999.0 143.035004 353.0 163.060898 269.0 169.123093 413.0 174.754593 88.0 180.0439 80.0 188.373199 98.0 205.071396 410.0 256.566101 93.0 299.53949 90.0 311.223297 179.0 313.610596 97.0 451.218414 486.0 470.370697 91.0 479.247406 296.0 572.212524 107.0 621.349915 955.0 1291.069824 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346647 PEPMASS=748.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 366.3513 Da; putative annotation: N/A; putative formula: C24H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:2722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346647 SCANS=25108 57.976501 177.0 58.981701 175.0 59.012199 828.0 65.074799 166.0 71.0121 711.0 80.898903 189.0 89.022797 869.0 100.058701 190.0 101.022797 999.0 112.984703 219.0 119.033302 363.0 120.017899 224.0 153.700607 204.0 188.499893 213.0 303.695709 226.0 383.354187 325.0 407.146393 218.0 702.480591 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346648 PEPMASS=429.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.0431 Da; putative annotation: N/A; putative formula: C15H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_064:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346648 SCANS=25109 57.033401 538.0 59.012798 925.0 71.013199 379.0 72.991898 859.0 73.028297 604.0 75.007401 310.0 80.964302 249.0 83.049599 266.0 85.028297 479.0 87.0075 999.0 87.044197 272.0 95.0494 216.0 96.959503 196.0 97.064697 266.0 99.008003 213.0 99.044098 337.0 101.023102 329.0 107.0495 188.0 109.065002 249.0 111.0439 405.0 113.022797 438.0 113.058998 198.0 115.039101 310.0 116.929199 209.0 121.065201 186.0 123.042999 284.0 123.080002 197.0 125.024101 195.0 125.060303 288.0 129.056 242.0 135.082306 210.0 137.060699 355.0 141.052704 203.0 145.043594 210.0 149.060196 219.0 149.095596 284.0 161.095703 261.0 163.075195 244.0 165.090393 208.0 177.091797 301.0 191.070404 236.0 191.105896 239.0 193.087097 235.0 195.064102 179.0 205.123306 206.0 217.122803 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346649 PEPMASS=1344.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 962.7024 Da; putative annotation: N/A; putative formula: C62H95N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:7851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346649 SCANS=25110 94.028702 42.0 97.028198 166.0 101.023003 458.0 108.0439 49.0 112.039001 217.0 113.023102 385.0 119.033699 124.0 123.531097 43.0 125.022903 65.0 126.054703 84.0 131.033493 105.0 142.049805 57.0 143.0336 140.0 154.0495 999.0 155.052902 58.0 161.044006 419.0 166.049805 47.0 167.9505 40.0 179.054703 469.0 184.060196 47.0 191.818405 48.0 202.071198 69.0 211.668793 42.0 216.6185 126.0 216.629501 44.0 221.065399 80.0 281.614014 41.0 302.647095 40.0 309.314697 250.0 350.234589 74.0 355.319885 153.0 356.323303 57.0 364.122711 54.0 364.250305 59.0 410.361908 563.0 411.364685 186.0 654.60083 49.0 655.603577 65.0 799.648987 46.0 828.472778 44.0 909.350586 46.0 978.705383 369.0 979.708801 399.0 980.708618 83.0 1074.744751 58.0 1115.750488 62.0 1116.750244 77.0 1164.765747 60.0 1343.828369 44.0 1344.833252 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346650 PEPMASS=581.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE30 (delta mass: 273.0864 Da; putative annotation: N/A; putative formula: C12H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346650 SCANS=25111 53.105099 26.0 54.241699 24.0 55.0186 29.0 58.029701 295.0 59.013699 77.0 67.338501 34.0 71.013802 337.0 71.470001 29.0 76.042801 28.0 80.050598 50.0 81.034698 35.0 82.030197 38.0 83.014198 45.0 84.0457 27.0 85.030098 31.0 87.009201 602.0 91.562103 28.0 94.030098 42.0 96.046097 72.0 98.061699 57.0 108.0467 119.0 110.061897 35.0 112.041603 154.0 122.061996 40.0 126.057198 114.0 128.036606 57.0 136.838303 30.0 138.057098 56.0 142.051697 44.0 168.586304 33.0 184.682602 29.0 188.458206 38.0 290.088501 999.0 291.092285 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346651 PEPMASS=443.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 101.9617 Da; putative annotation: N/A; putative formula: CH-1N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:3396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346651 SCANS=25112 44.997101 285.0 59.013901 999.0 61.985901 999.0 71.013901 333.0 87.005699 333.0 89.022903 666.0 95.010399 285.0 99.004997 285.0 101.021797 333.0 102.9991 999.0 107.031403 285.0 111.0093 285.0 113.032303 666.0 115.0373 285.0 115.916199 285.0 116.072098 285.0 119.0327 666.0 121.215302 285.0 123.730103 285.0 125.018501 285.0 131.033707 285.0 138.983704 333.0 141.015701 285.0 143.035507 333.0 149.037094 285.0 158.1241 285.0 161.048096 285.0 179.053207 999.0 201.023605 285.0 202.985001 285.0 213.033707 285.0 217.006897 333.0 218.984406 285.0 263.06369 333.0 265.020813 285.0 283.036591 666.0 291.077393 285.0 323.089813 285.0 361.013092 285.0 379.057098 285.0 389.035095 285.0 407.057404 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346652 PEPMASS=673.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-triphosphate (delta mass: 167.9885 Da; putative annotation: N/A; putative formula: C7H4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS267:Person06_RBC_elder_NEG:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346652 SCANS=25113 197.245605 61.0 228.925903 59.0 228.928497 94.0 228.931107 102.0 228.933701 78.0 246.9375 95.0 246.940506 118.0 246.943405 103.0 246.946304 60.0 308.894287 75.0 308.898407 80.0 308.902496 60.0 326.893311 97.0 326.897705 302.0 326.902191 551.0 326.906708 682.0 326.911102 597.0 326.915588 358.0 326.920105 128.0 328.040009 87.0 328.044495 108.0 328.049011 94.0 407.99411 87.0 408.000305 226.0 408.0065 354.0 408.012787 383.0 408.019012 290.0 408.025208 145.0 425.999512 100.0 426.006195 376.0 426.012787 752.0 426.019501 999.0 426.026093 934.0 426.032806 607.0 426.039398 249.0 487.962891 90.0 487.9711 138.0 487.979187 148.0 487.987396 111.0 505.964905 104.0 505.973511 246.0 505.982086 369.0 505.990692 386.0 505.999298 284.0 506.007904 138.0 575.97467 101.0 575.985229 160.0 575.995605 175.0 576.006104 134.0 576.016479 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346653 PEPMASS=405.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 180.0849 Da; putative annotation: N/A; putative formula: C4H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Al.pr._1-F,6_01_16834:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346653 SCANS=25114 47.996601 96.0 72.799103 131.0 97.030403 128.0 103.320503 84.0 109.025497 134.0 110.064598 115.0 113.029404 112.0 114.165497 93.0 132.060898 115.0 136.016098 140.0 148.053696 345.0 149.0625 224.0 163.003204 134.0 175.423798 100.0 181.125595 115.0 193.039993 261.0 194.065506 106.0 196.0569 106.0 197.126999 128.0 201.111694 93.0 201.172195 84.0 202.001602 124.0 202.893204 115.0 203.147202 103.0 205.118103 96.0 207.080795 252.0 208.076401 159.0 211.062103 128.0 216.030304 93.0 218.316895 103.0 219.940308 109.0 221.712799 112.0 223.081696 109.0 225.111206 999.0 226.116898 115.0 227.168396 140.0 228.4086 106.0 232.576294 131.0 235.996994 118.0 242.091995 109.0 252.142197 90.0 254.045807 103.0 257.050415 106.0 263.805511 115.0 285.484497 143.0 329.087097 96.0 329.151398 121.0 332.914886 75.0 364.621704 106.0 379.090912 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346654 PEPMASS=334.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 141.1154 Da; putative annotation: N/A; putative formula: C8H15NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C5:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346654 SCANS=25115 59.013302 508.0 62.494999 240.0 62.4991 252.0 71.469101 233.0 73.029099 314.0 83.135498 265.0 85.029198 274.0 101.024399 999.0 124.920403 288.0 130.194901 262.0 141.492004 375.0 193.065399 303.0 241.179001 289.0 262.2388 332.0 291.180786 367.0 334.209595 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346655 PEPMASS=471.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 280.0582 Da; putative annotation: N/A; putative formula: C13H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346655 SCANS=25116 52.664101 10.0 57.732101 11.0 73.027802 23.0 78.604202 11.0 91.587097 12.0 93.032898 23.0 116.926804 58.0 117.017899 42.0 126.1866 11.0 126.821098 11.0 135.043701 134.0 152.915497 13.0 161.023193 13.0 164.618301 12.0 173.044601 244.0 179.033707 165.0 183.104294 12.0 191.055206 999.0 316.678986 13.0 353.087097 253.0 373.882812 14.0 380.160095 12.0 411.364014 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346656 PEPMASS=489.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoeugenitol (delta mass: 284.1101 Da; putative annotation: N/A; putative formula: C15H16N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346656 SCANS=25117 59.012501 138.0 71.012398 130.0 72.991699 34.0 73.027802 30.0 83.0121 23.0 85.027901 61.0 87.007301 27.0 89.023003 137.0 91.800903 20.0 99.007004 26.0 101.023003 108.0 113.023201 85.0 115.919098 22.0 116.926804 23.0 119.0336 50.0 121.028099 16.0 121.0495 37.0 128.0336 15.0 131.069794 19.0 134.035797 26.0 135.044098 50.0 143.0336 14.0 147.043594 21.0 149.022995 97.0 149.059906 14.0 151.038803 22.0 152.009903 15.0 160.016006 20.0 161.044205 30.0 163.038895 14.0 164.046707 184.0 164.083206 23.0 165.090698 31.0 175.002594 83.0 175.038803 62.0 179.0336 16.0 179.070404 62.0 190.026199 606.0 190.051605 12.0 191.033707 24.0 193.050003 52.0 197.043793 12.0 205.049698 999.0 208.036499 17.0 209.045303 12.0 221.082001 19.0 223.060303 320.0 235.060501 19.0 265.071198 37.0 489.159485 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346657 PEPMASS=349.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 170.0392 Da; putative annotation: N/A; putative formula: C10H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096929_n:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346657 SCANS=25118 59.012501 178.0 71.012497 494.0 72.991501 89.0 73.027901 132.0 75.007301 78.0 85.008698 90.0 85.028099 173.0 87.007301 157.0 89.023003 277.0 92.926697 561.0 94.923698 840.0 96.920799 184.0 96.958702 102.0 96.9683 71.0 97.028 139.0 101.023102 581.0 111.007599 58.0 113.023102 473.0 115.019501 435.0 125.0233 229.0 127.019501 236.0 131.033798 114.0 143.033798 179.0 145.030304 72.0 146.865707 89.0 149.0448 232.0 154.879395 56.0 154.8974 96.0 154.927597 78.0 157.030396 300.0 161.044601 84.0 167.020798 86.0 169.030502 238.0 176.899399 65.0 179.056 58.0 187.041306 999.0 199.041702 82.0 205.052094 349.0 212.865601 57.0 214.870895 112.0 222.893402 118.0 229.052994 109.0 230.842499 130.0 236.865997 69.0 247.064102 132.0 259.063293 685.0 280.851807 65.0 289.074493 116.0 313.113312 65.0 349.096497 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346658 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 90.0473 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346658 SCANS=25119 57.033501 283.0 59.012798 336.0 71.012703 236.0 72.992302 152.0 73.028397 318.0 83.049004 192.0 85.028801 425.0 87.007698 225.0 95.049202 265.0 97.028503 195.0 99.044098 230.0 107.0494 256.0 109.028702 214.0 109.064796 154.0 111.044098 297.0 113.023697 148.0 113.059799 150.0 121.065002 237.0 123.044197 395.0 125.059898 297.0 133.065704 145.0 135.044205 223.0 135.080597 208.0 137.060196 607.0 139.039001 263.0 139.075607 195.0 149.059998 217.0 149.096695 173.0 151.075897 276.0 153.054703 168.0 161.059998 181.0 163.074997 251.0 165.055206 310.0 165.091293 379.0 167.070602 202.0 177.091507 262.0 179.070801 238.0 189.055603 172.0 191.070908 999.0 193.0858 196.0 203.106506 350.0 207.065704 297.0 209.082001 399.0 220.171707 185.0 221.081497 183.0 221.116898 219.0 235.061203 256.0 265.109192 197.0 283.082397 516.0 283.118286 987.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346659 PEPMASS=519.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Glu (delta mass: 226.1689 Da; putative annotation: N/A; putative formula: C12H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:13:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346659 SCANS=25120 54.701698 23.0 57.8396 24.0 58.277802 21.0 69.599503 19.0 70.230301 24.0 71.074799 18.0 72.008003 38.0 74.910797 19.0 82.794296 22.0 109.039902 87.0 112.039597 29.0 127.050499 831.0 128.034607 999.0 129.102493 74.0 130.086395 115.0 139.878601 19.0 147.044495 149.0 164.070999 343.0 186.604706 22.0 205.134796 22.0 214.086502 52.0 223.109207 78.0 225.161194 61.0 231.114502 45.0 232.538895 21.0 242.186905 24.0 243.172607 50.0 275.104401 912.0 370.981903 26.0 519.287109 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346660 PEPMASS=162.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 73.0232 Da; putative annotation: N/A; putative formula: CH4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346660 SCANS=25121 57.033199 187.0 59.0126 999.0 60.137199 144.0 71.012497 367.0 71.048698 155.0 72.052002 230.0 85.028099 690.0 86.534302 186.0 89.023399 138.0 92.9953 159.0 101.023201 444.0 116.041496 188.0 118.057899 404.0 132.047897 150.0 137.714294 144.0 143.863495 269.0 144.037201 450.0 146.655304 149.0 161.841202 431.0 161.892899 495.0 162.047897 621.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346661 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_105:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346661 SCANS=25122 57.033501 781.0 59.012798 999.0 69.0336 242.0 71.012398 236.0 71.049004 416.0 72.991898 759.0 73.028297 548.0 75.007599 182.0 83.048798 298.0 85.028297 359.0 87.007202 608.0 87.0438 182.0 95.048897 284.0 97.028099 356.0 97.064598 227.0 99.007301 219.0 99.043503 287.0 107.0494 193.0 109.064499 386.0 111.0438 340.0 113.0233 280.0 121.064499 347.0 123.043198 231.0 123.079697 335.0 125.059402 354.0 135.080093 436.0 137.059402 330.0 137.095001 252.0 139.038696 195.0 139.074203 239.0 147.079697 255.0 149.095703 306.0 151.075607 219.0 151.113098 189.0 153.091705 180.0 161.095795 722.0 161.127396 190.0 163.074402 358.0 163.111603 411.0 165.091507 280.0 177.0905 362.0 179.070404 195.0 179.106003 483.0 187.111099 499.0 205.085297 317.0 205.121902 940.0 223.134399 271.0 249.112106 443.0 267.120789 280.0 293.102814 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346662 PEPMASS=230.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 43.0061 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_74:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346662 SCANS=25123 132.048401 12.0 158.048492 13.0 159.056198 40.0 160.040298 15.0 186.043503 17.0 187.051193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346663 PEPMASS=215.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 49.9777 Da; putative annotation: N/A; putative formula: C3H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346663 SCANS=25124 57.033501 19.0 59.012798 22.0 71.012802 267.0 72.992104 94.0 79.956299 14.0 80.964203 18.0 83.012901 13.0 83.049202 23.0 85.028397 37.0 87.007797 79.0 88.987 28.0 95.012901 13.0 96.959198 241.0 96.992104 17.0 97.028397 22.0 99.007797 20.0 99.924797 28.0 103.919296 128.0 109.065002 13.0 111.044296 24.0 115.0028 64.0 115.9198 19.0 116.927803 31.0 125.8722 54.0 127.039299 16.0 128.049393 34.0 129.018494 999.0 130.022003 43.0 143.0345 23.0 147.0224 15.0 147.029205 545.0 147.065704 25.0 148.032394 32.0 153.054993 15.0 157.862396 78.0 169.8974 21.0 170.882996 18.0 171.0298 14.0 171.065796 15.0 172.039902 30.0 173.092697 13.0 177.902695 65.0 199.8508 33.0 214.072006 24.0 215.010193 13.0 215.056198 43.0 215.070908 14.0 215.092407 20.0 215.104095 17.0 215.128906 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346664 PEPMASS=433.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 222.1248 Da; putative annotation: N/A; putative formula: C7H19N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346664 SCANS=25125 59.013 520.0 68.807198 170.0 71.0131 290.0 84.263 231.0 89.023903 451.0 97.501801 201.0 101.0243 582.0 113.024101 247.0 136.594803 233.0 167.0289 211.0 190.329498 216.0 225.113297 387.0 239.128494 232.0 243.123306 415.0 247.642197 241.0 267.123291 392.0 299.991486 312.0 300.027405 311.0 300.998688 999.0 301.034607 358.0 345.730103 233.0 433.042786 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346665 PEPMASS=334.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 74.98 Da; putative annotation: N/A; putative formula: CH3NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346665 SCANS=25126 78.962601 210.0 80.961899 177.0 96.9702 39.0 138.990097 93.0 152.998596 324.0 153.996307 146.0 163.899994 101.0 218.024506 39.0 236.029999 201.0 241.015594 386.0 242.0168 304.0 334.066711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346666 PEPMASS=353.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 94.4068 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346666 SCANS=25127 78.957802 510.0 79.956497 385.0 96.967903 353.0 110.985802 227.0 124.004898 999.0 179.039505 576.0 221.059692 356.0 222.994995 143.0 223.004501 214.0 241.007507 223.0 255.026596 382.0 259.021393 539.0 272.078186 316.0 334.990204 263.0 335.009613 175.0 353.002106 584.0 353.048615 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346667 PEPMASS=910.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 651.5828 Da; putative annotation: N/A; putative formula: C41H73N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:4281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346667 SCANS=25128 78.958199 244.0 84.198097 15.0 89.288803 17.0 96.968803 53.0 152.981598 28.0 152.994995 380.0 153.998596 26.0 223.001099 225.0 224.004395 35.0 229.195297 46.0 241.011505 999.0 242.015594 119.0 259.022095 89.0 283.266602 768.0 284.270905 450.0 297.038208 119.0 298.040985 35.0 305.045288 61.0 315.047699 64.0 327.23291 288.0 328.236603 242.0 419.257202 161.0 420.262207 109.0 464.235199 26.0 534.80542 18.0 581.311401 101.0 582.311218 132.0 599.318481 27.0 600.318298 30.0 910.552124 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346668 PEPMASS=386.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 223.096 Da; putative annotation: N/A; putative formula: C10H13N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346668 SCANS=25129 59.012699 232.0 61.987301 248.0 62.9403 93.0 71.012703 188.0 74.023697 203.0 85.868401 92.0 89.0233 273.0 114.619499 107.0 124.039299 121.0 127.050201 277.0 128.034302 999.0 140.769302 96.0 144.466202 110.0 145.060501 400.0 145.414993 106.0 174.095398 95.0 176.479202 94.0 221.277802 201.0 224.140594 146.0 239.067703 169.0 240.134506 269.0 284.126007 240.0 324.119904 446.0 342.09671 132.0 386.081787 211.0 386.204987 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346669 PEPMASS=380.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 178.059 Da; putative annotation: N/A; putative formula: C5H10N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:6852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346669 SCANS=25130 59.0126 111.0 61.987499 128.0 67.362 44.0 71.0131 57.0 71.5158 39.0 74.023804 62.0 78.291702 42.0 82.581703 45.0 89.023804 69.0 110.023697 52.0 121.142303 48.0 130.086502 92.0 130.645798 52.0 180.067902 51.0 202.082703 999.0 220.766403 117.0 232.109802 49.0 290.269409 48.0 299.621796 41.0 336.156006 113.0 380.140106 58.0 380.229797 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346670 PEPMASS=569.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 212.0846 Da; putative annotation: N/A; putative formula: C7H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346670 SCANS=25131 57.0336 312.0 59.012798 641.0 61.927502 198.0 63.908901 170.0 69.0336 190.0 71.012604 256.0 72.991898 742.0 73.028702 999.0 75.002701 203.0 75.007797 490.0 79.9562 316.0 80.964104 503.0 81.033203 215.0 83.012398 296.0 85.028503 298.0 87.007599 640.0 95.049202 286.0 97.028198 248.0 99.007698 477.0 99.044098 264.0 101.023598 216.0 107.048798 234.0 111.007698 398.0 111.043999 349.0 113.0233 250.0 116.9272 373.0 121.064796 216.0 123.0438 344.0 125.0233 285.0 133.527603 216.0 135.043701 198.0 137.060196 397.0 139.039307 249.0 141.054993 194.0 143.034195 283.0 149.059692 314.0 149.0961 205.0 151.075104 224.0 152.069397 187.0 153.055298 389.0 163.0755 353.0 179.033203 185.0 187.076096 239.0 226.031998 192.0 229.085693 257.0 245.052902 224.0 514.172974 196.0 525.187378 195.0 537.158875 179.0 569.205627 814.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346671 PEPMASS=706.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 203.0873 Da; putative annotation: N/A; putative formula: C3H9N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:6121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346671 SCANS=25132 89.021202 194.0 95.012703 111.0 101.0242 305.0 113.022797 500.0 119.036697 194.0 141.016693 194.0 142.050003 500.0 161.045593 888.0 168.990295 111.0 179.050507 999.0 191.018097 194.0 202.076096 666.0 220.085007 194.0 243.042099 111.0 244.055405 194.0 263.092194 388.0 281.083496 305.0 282.043304 111.0 300.037201 111.0 304.086914 111.0 308.983398 111.0 364.019196 111.0 382.145508 388.0 474.904114 194.0 508.046387 111.0 514.047791 305.0 524.027588 111.0 525.972595 111.0 526.172424 111.0 537.988525 111.0 542.938293 111.0 544.186707 305.0 547.914001 111.0 549.916016 111.0 554.086182 111.0 563.928223 111.0 568.027283 111.0 580.968811 194.0 585.97937 111.0 586.095093 194.0 586.227783 194.0 586.36731 111.0 587.824829 111.0 597.407471 111.0 599.979614 194.0 628.21167 500.0 645.979492 111.0 646.247498 111.0 669.867493 111.0 706.208313 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346672 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 82.0055 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346672 SCANS=25133 59.012402 90.0 71.012299 122.0 72.991699 208.0 73.028 117.0 75.007301 94.0 78.957497 66.0 82.533302 62.0 83.012497 81.0 83.048599 61.0 85.027901 128.0 87.007202 114.0 88.926102 60.0 93.0327 70.0 95.012398 65.0 96.953003 94.0 96.958702 999.0 96.9683 98.0 99.007401 231.0 99.043503 80.0 101.023102 106.0 105.264397 56.0 111.007202 142.0 111.0439 120.0 113.023003 201.0 114.331001 64.0 115.038803 112.0 125.023201 118.0 129.018402 182.0 133.013596 79.0 137.494003 62.0 139.038895 68.0 141.019302 73.0 143.0336 69.0 152.916504 89.0 155.033997 124.0 157.014008 97.0 159.0289 150.0 210.877594 82.0 236.552094 78.0 247.838806 70.0 256.901001 114.0 301.05719 74.0 319.070312 149.0 319.102692 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346673 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 102.0831 Da; putative annotation: N/A; putative formula: C9H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A3:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346673 SCANS=25134 56.3811 270.0 58.998901 284.0 59.013302 375.0 60.020302 293.0 64.811501 338.0 67.375504 343.0 71.0131 755.0 89.0242 776.0 91.053802 352.0 93.432297 334.0 101.024597 419.0 112.131104 361.0 115.482399 353.0 116.483299 345.0 120.702599 357.0 141.5755 356.0 145.085907 353.0 205.012497 378.0 209.6875 365.0 323.097107 367.0 393.501099 380.0 443.191406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346674 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 61.0569 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D12:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346674 SCANS=25135 50.662102 288.0 59.013199 758.0 60.051201 280.0 62.007702 277.0 63.265999 274.0 63.542 278.0 70.397102 298.0 71.013397 479.0 78.935204 291.0 86.670998 320.0 89.024002 634.0 101.0243 556.0 113.978996 332.0 119.035004 401.0 390.573395 384.0 443.191589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346675 PEPMASS=533.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 354.2765 Da; putative annotation: N/A; putative formula: C21H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:5448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346675 SCANS=25136 59.012402 317.0 61.223701 239.0 65.501099 225.0 68.796997 236.0 69.818298 958.0 71.012497 946.0 78.957603 480.0 89.023201 272.0 96.7799 522.0 100.905502 240.0 101.022903 250.0 113.022903 370.0 161.043503 551.0 167.172394 256.0 256.797913 250.0 267.227112 245.0 323.369385 280.0 465.231689 330.0 487.327515 999.0 533.314026 927.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346676 PEPMASS=575.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 233.9298 Da; putative annotation: N/A; putative formula: C7H6OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346676 SCANS=25137 55.0396 202.0 59.012199 232.0 73.236397 226.0 80.258904 219.0 89.022903 471.0 113.023201 288.0 150.041107 249.0 156.054092 198.0 157.018204 195.0 164.884796 237.0 179.055099 219.0 180.925705 201.0 232.924194 524.0 280.979187 486.0 298.989197 330.0 340.942993 350.0 341.108704 968.0 443.031799 351.0 461.042694 999.0 521.008179 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346677 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_068:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346677 SCANS=25138 57.0341 550.0 59.012798 999.0 71.136101 204.0 72.991699 820.0 73.028702 315.0 85.028603 352.0 87.007401 583.0 95.049103 251.0 97.029602 366.0 135.080399 234.0 137.060501 307.0 147.080307 377.0 149.059692 229.0 151.076508 231.0 163.110306 297.0 171.115707 242.0 189.089905 640.0 189.127502 665.0 215.107895 359.0 219.060806 282.0 233.121796 395.0 277.104095 304.0 331.608704 299.0 339.9216 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346678 PEPMASS=574.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 393.1272 Da; putative annotation: N/A; putative formula: C15H23NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346678 SCANS=25139 55.0186 33.0 58.0294 49.0 59.013599 131.0 71.013702 49.0 83.013802 299.0 86.506203 27.0 89.024399 172.0 99.542 26.0 100.893402 26.0 101.0243 237.0 102.387299 26.0 111.517403 26.0 119.034897 114.0 140.035095 187.0 140.865097 27.0 142.050903 942.0 145.050797 48.0 153.584305 25.0 158.581406 24.0 163.061005 237.0 180.180801 32.0 202.072495 75.0 205.072006 999.0 228.546402 29.0 234.527802 28.0 247.083099 188.0 253.036194 29.0 325.11441 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346679 PEPMASS=561.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CINCHONIDINE (delta mass: 268.1776 Da; putative annotation: N/A; putative formula: C16H29O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H8_neg2_BR1:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346679 SCANS=25140 59.012299 42.0 71.012199 27.0 101.059196 27.0 220.146698 17.0 221.154205 196.0 223.169907 294.0 236.105103 398.0 267.160492 311.0 293.175995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346680 PEPMASS=913.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 693.2599 Da; putative annotation: N/A; putative formula: C42H31N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346680 SCANS=25141 71.012703 94.0 76.233002 36.0 82.028603 93.0 83.013 43.0 85.914597 34.0 89.023003 306.0 94.028603 35.0 96.043999 39.0 100.039101 322.0 101.023102 604.0 103.231903 25.0 110.023399 801.0 110.030502 42.0 112.039497 67.0 114.055397 39.0 116.070297 36.0 119.033699 999.0 124.039597 44.0 124.455002 34.0 127.0504 72.0 128.034103 169.0 140.033997 383.0 142.050201 126.0 154.0504 51.0 156.065903 49.0 160.059601 30.0 166.0513 45.0 170.045105 78.0 184.060501 248.0 202.071594 78.0 213.123795 58.0 214.071503 734.0 214.090302 48.0 220.082108 387.0 250.226395 33.0 375.14389 47.0 435.162994 214.0 477.173798 42.0 831.366211 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346681 PEPMASS=1081.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 918.4803 Da; putative annotation: N/A; putative formula: C70H62O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346681 SCANS=25142 59.012402 999.0 60.5061 144.0 64.332497 147.0 66.240303 181.0 67.273697 149.0 71.012497 368.0 73.028198 329.0 82.640999 156.0 85.028198 419.0 101.022797 265.0 126.0494 159.0 129.2621 183.0 138.451599 156.0 145.049606 326.0 175.281998 185.0 245.366394 180.0 295.021912 189.0 332.313507 184.0 462.019409 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346682 PEPMASS=387.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-beta-galactopyranoside (delta mass: 194.0945 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346682 SCANS=25143 57.0336 195.0 59.012798 393.0 69.033699 165.0 71.012901 348.0 72.992203 652.0 73.028603 999.0 75.007698 466.0 83.012802 302.0 85.028297 248.0 87.007797 421.0 87.044098 348.0 95.049202 176.0 97.028503 417.0 99.007599 191.0 101.023499 227.0 107.0494 222.0 109.0289 163.0 111.044098 269.0 113.023598 246.0 113.059402 206.0 113.724503 161.0 115.039001 174.0 121.065102 202.0 123.044197 300.0 123.0811 177.0 125.023804 301.0 125.059898 188.0 127.039001 206.0 133.065002 166.0 137.059799 286.0 139.039505 291.0 147.080902 182.0 149.060394 309.0 153.055298 238.0 159.080795 181.0 161.060699 241.0 163.076294 242.0 165.054993 196.0 173.058395 209.0 175.075897 223.0 179.070404 271.0 181.0867 178.0 191.070404 248.0 193.087402 253.0 199.0755 195.0 203.070999 202.0 220.212402 888.0 235.099503 194.0 355.140198 205.0 387.169891 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346683 PEPMASS=1343.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1182.3447 Da; putative annotation: N/A; putative formula: C50H68N6O19P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346683 SCANS=25144 85.028503 154.0 87.007599 165.0 89.023697 183.0 97.028297 407.0 99.8228 142.0 101.022797 795.0 104.119598 140.0 108.297203 154.0 113.023102 597.0 122.280701 166.0 125.023399 237.0 143.033798 431.0 161.044495 999.0 177.653793 155.0 185.154694 164.0 221.066605 377.0 245.070007 182.0 252.025497 159.0 277.337891 149.0 1266.94397 184.0 1311.727783 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346684 PEPMASS=661.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 452.2766 Da; putative annotation: N/A; putative formula: C29H42P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:11971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346684 SCANS=25145 51.321098 162.0 53.760899 127.0 59.0131 541.0 64.774597 153.0 70.272697 141.0 71.013199 999.0 85.028999 244.0 89.024101 607.0 89.6884 163.0 91.913399 320.0 93.033997 188.0 99.0084 235.0 101.0242 558.0 112.985603 304.0 113.024399 393.0 113.945602 169.0 114.361702 165.0 114.416397 161.0 120.293999 161.0 131.034607 383.0 150.048798 166.0 162.528503 170.0 174.955994 205.0 191.056107 264.0 226.382904 172.0 240.071899 189.0 483.296692 226.0 500.181396 243.0 611.67572 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346685 PEPMASS=767.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 588.2571 Da; putative annotation: N/A; putative formula: C31H40O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_RC10_01_8484:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346685 SCANS=25146 74.280899 30.0 89.023201 52.0 101.025497 167.0 101.062599 82.0 111.002403 23.0 113.024399 170.0 115.041901 20.0 115.075104 97.0 119.032501 114.0 125.024803 41.0 127.076897 31.0 135.014297 45.0 137.066895 19.0 143.0327 77.0 144.994995 18.0 145.047806 24.0 149.0439 72.0 159.029999 25.0 161.045303 351.0 162.042999 28.0 163.041107 66.0 164.631607 22.0 165.056503 32.0 173.083405 19.0 175.042206 70.0 177.057495 26.0 177.350693 18.0 178.898895 42.0 179.055206 999.0 179.692596 28.0 180.060104 63.0 189.003601 18.0 191.094193 46.0 203.094193 22.0 205.039001 22.0 217.052399 33.0 217.109406 33.0 221.067001 425.0 223.715195 20.0 262.073395 35.0 263.116089 144.0 281.0961 50.0 281.251404 17.0 305.097198 24.0 305.129486 71.0 309.041687 21.0 323.099915 18.0 341.105896 81.0 517.164001 31.0 518.251282 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346686 PEPMASS=831.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-671,667 (delta mass: 444.2082 Da; putative annotation: N/A; putative formula: C24H32N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346686 SCANS=25147 107.047096 23.0 143.067993 11.0 151.039597 167.0 179.032104 213.0 180.042297 110.0 202.094894 26.0 249.0336 12.0 277.039612 20.0 282.999115 10.0 370.091187 20.0 371.182312 23.0 380.008392 11.0 386.209106 20.0 387.217896 999.0 388.222809 132.0 442.998688 10.0 443.172089 45.0 443.206085 30.0 445.220612 13.0 449.044098 15.0 467.219086 12.0 478.149109 13.0 490.010498 13.0 510.992096 21.0 690.316711 16.0 721.063904 11.0 793.076477 21.0 798.295715 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346687 PEPMASS=326.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 131.04 Da; putative annotation: N/A; putative formula: C5H9NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346687 SCANS=25148 56.048698 22.0 57.035301 111.0 59.016701 191.0 71.014801 49.0 83.015701 27.0 114.055901 313.0 115.040703 141.0 129.0224 133.0 148.043106 374.0 150.050903 144.0 158.046295 442.0 162.098495 112.0 163.061905 187.0 164.061295 188.0 167.0457 170.0 174.059601 116.0 177.044693 78.0 181.070908 335.0 182.074097 158.0 188.039398 161.0 206.049301 999.0 282.100586 394.0 326.091309 979.0 326.133392 159.0 326.149902 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346688 PEPMASS=388.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine - 30.0 eV (delta mass: 145.0044 Da; putative annotation: N/A; putative formula: C3H4N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346688 SCANS=25149 34.969398 200.0 41.995899 171.0 59.0145 200.0 61.985401 200.0 72.9916 200.0 78.033501 171.0 81.031303 171.0 82.029999 400.0 83.010399 200.0 85.027702 171.0 86.0233 171.0 87.004898 400.0 89.9701 171.0 93.033699 171.0 99.0084 171.0 101.0196 200.0 110.027397 799.0 111.018799 999.0 112.014702 200.0 113.026901 200.0 117.017899 171.0 118.228104 171.0 124.0373 400.0 125.023804 200.0 129.019897 200.0 132.006104 171.0 132.881104 171.0 138.061295 171.0 140.033295 599.0 143.036102 171.0 152.041397 400.0 153.030807 200.0 164.035507 171.0 164.963699 171.0 171.034805 171.0 182.048706 171.0 196.102997 171.0 200.054794 799.0 219.047195 171.0 231.046494 171.0 243.061096 400.0 249.168106 171.0 257.276886 171.0 298.803406 171.0 303.221497 171.0 325.0 200.0 327.263885 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346689 PEPMASS=388.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 44.9116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346689 SCANS=25150 71.013397 837.0 73.028999 313.0 74.010201 140.0 74.989899 368.0 75.138397 324.0 75.899696 156.0 79.956802 608.0 89.025002 999.0 89.1511 206.0 95.952599 899.0 96.959503 642.0 114.027802 290.0 119.034302 670.0 135.974701 206.0 149.039505 240.0 179.0578 374.0 181.059006 273.0 190.015106 251.0 291.343597 357.0 319.885895 195.0 341.109802 508.0 341.917908 156.0 343.115997 759.0 346.756012 201.0 388.032501 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346690 PEPMASS=717.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 538.3001 Da; putative annotation: N/A; putative formula: C36H43O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ1_neg_1:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346690 SCANS=25151 59.012798 636.0 75.293198 360.0 89.023399 669.0 101.0233 553.0 119.035103 368.0 148.574005 304.0 177.867401 287.0 179.055603 297.0 221.425995 999.0 328.53241 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346691 PEPMASS=433.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305076 Mitragynine (delta mass: 35.9719 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-4_neg:scan:7999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346691 SCANS=25152 109.040901 31.0 112.043701 10.0 127.051804 175.0 130.090195 22.0 137.029099 17.0 140.071701 23.0 179.118393 46.0 180.099792 39.0 222.106094 51.0 222.124405 11.0 223.1026 146.0 223.117599 69.0 236.136093 15.0 237.128296 15.0 238.084793 64.0 271.066895 12.0 280.131012 119.0 280.165588 33.0 286.087097 25.0 290.151306 33.0 300.093109 25.0 301.102509 17.0 307.179993 129.0 351.15979 101.0 389.190887 39.0 395.915985 19.0 397.210999 999.0 397.244507 29.0 433.105408 10.0 433.153809 20.0 433.174408 20.0 433.194489 61.0 433.222595 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346692 PEPMASS=550.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 371.1827 Da; putative annotation: N/A; putative formula: C24H25N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:7811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346692 SCANS=25153 103.054001 39.0 127.051003 109.0 130.094101 11.0 135.661194 34.0 140.074203 11.0 147.046799 23.0 164.070404 118.0 164.081406 37.0 165.058197 50.0 180.107498 39.0 222.121094 339.0 223.109406 145.0 240.137299 67.0 241.123993 15.0 243.147797 60.0 255.118698 31.0 277.15921 161.0 287.127686 16.0 299.106201 151.0 343.138489 72.0 344.200989 368.0 388.186005 949.0 430.196198 462.0 460.210388 673.0 460.237305 93.0 472.218292 189.0 490.217194 214.0 532.228271 89.0 532.253418 45.0 550.24353 999.0 550.289673 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346693 PEPMASS=258.916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 56.8286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346693 SCANS=25154 102.948898 26.0 128.0354 999.0 130.087494 583.0 146.938293 54.0 179.119293 24.0 190.929596 20.0 197.130096 89.0 202.078903 444.0 203.082504 67.0 215.140396 11.0 223.109207 133.0 241.118698 133.0 259.112213 11.0 259.1297 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346694 PEPMASS=343.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 140.021 Da; putative annotation: N/A; putative formula: C7H9O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346694 SCANS=25155 119.049202 993.0 120.050102 267.0 146.034302 294.0 169.0625 634.0 183.042007 494.0 185.058395 663.0 240.038498 377.0 241.0439 189.0 241.064697 378.0 269.040497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346695 PEPMASS=814.597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 487.4255 Da; putative annotation: N/A; putative formula: C29H53N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094477:A_castellanii_ves_T4_L_2_Neg_05Sep18_Brandi-WCSH7803:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346695 SCANS=25156 171.060394 23.0 193.063599 22.0 209.070999 14.0 247.119202 22.0 263.138611 16.0 265.152588 21.0 273.198486 10.0 281.178894 14.0 291.154297 380.0 293.229889 31.0 295.2854 11.0 309.153412 999.0 367.315887 82.0 368.328705 68.0 409.376495 15.0 461.324402 19.0 475.405914 10.0 492.399689 12.0 504.37439 94.0 520.398071 19.0 522.392517 771.0 676.488281 57.0 726.486023 59.0 727.575989 43.0 754.593628 16.0 755.524292 11.0 770.58551 11.0 795.616699 25.0 796.589905 311.0 813.608582 42.0 814.682007 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346696 PEPMASS=313.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0212 Da; putative annotation: Massbank: 3-hydroxybenzoic acid; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346696 SCANS=25157 52.1647 108.0 63.9659 98.0 71.014099 170.0 76.657799 105.0 79.087601 130.0 81.6082 103.0 83.954903 106.0 85.029999 583.0 86.910797 156.0 88.709999 109.0 90.177696 116.0 93.035103 612.0 95.014397 318.0 95.487198 103.0 98.511101 154.0 99.009003 127.0 101.025101 134.0 113.025299 865.0 116.9291 316.0 137.025497 999.0 155.374207 115.0 172.992294 480.0 179.912704 109.0 193.036697 412.0 257.054504 115.0 263.107788 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346697 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0475 Da; putative annotation: p-Hydroxyphenyllactic acid; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346697 SCANS=25158 57.033501 133.0 59.012798 253.0 71.012901 72.0 72.992104 111.0 73.028603 155.0 83.049202 107.0 85.028397 194.0 87.007797 159.0 87.043999 117.0 93.0336 99.0 97.028503 90.0 97.064903 82.0 99.044098 108.0 109.065201 85.0 111.044296 118.0 113.023399 101.0 113.059799 89.0 115.039001 89.0 119.049202 867.0 120.052299 85.0 121.064903 80.0 123.044197 84.0 123.080803 96.0 125.059799 131.0 134.036301 139.0 135.080902 77.0 137.060104 103.0 139.075897 83.0 151.075897 89.0 153.0914 80.0 162.838394 93.0 163.039307 999.0 164.042694 98.0 164.835297 423.0 165.091507 86.0 168.065201 71.0 177.128098 113.0 179.106995 75.0 212.128906 80.0 221.117798 125.0 239.106705 93.0 239.130707 91.0 265.108612 90.0 265.144012 122.0 283.097687 146.0 283.15509 97.0 327.088806 88.0 327.106506 126.0 327.144714 294.0 327.182312 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346698 PEPMASS=1241.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1062.5286 Da; putative annotation: N/A; putative formula: C54H70N12O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C4_GC4_01_3307:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346698 SCANS=25159 85.030502 31.0 87.006599 38.0 87.053703 32.0 89.026398 49.0 95.014603 54.0 101.022697 82.0 104.499397 18.0 111.0112 44.0 113.024803 460.0 119.036598 55.0 125.026703 56.0 141.026199 36.0 143.033203 99.0 149.045197 28.0 155.037094 21.0 161.046494 299.0 179.035095 29.0 180.063507 27.0 195.066605 21.0 203.059402 51.0 215.058105 26.0 241.073807 23.0 293.099701 68.0 377.099915 25.0 419.131287 21.0 455.157104 22.0 511.332886 34.0 557.138489 23.0 560.807983 15.0 577.376221 453.0 578.385071 74.0 617.199707 15.0 655.316223 26.0 671.394226 18.0 673.398926 42.0 739.431519 17.0 740.416321 21.0 901.484985 165.0 902.464172 26.0 1033.506958 19.0 1034.47998 31.0 1075.501831 18.0 1168.995117 16.0 1192.632202 24.0 1193.559082 71.0 1194.539673 55.0 1194.652954 37.0 1195.587646 999.0 1196.584351 367.0 1197.585693 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346699 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 94.0414 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-02:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346699 SCANS=25160 59.013199 342.0 71.013199 177.0 72.992599 150.0 73.028999 113.0 75.008301 83.0 83.049896 91.0 85.029099 147.0 87.0084 332.0 88.040001 127.0 89.024101 209.0 93.034302 144.0 95.049896 90.0 96.969299 310.0 97.029297 112.0 99.044998 125.0 101.0243 86.0 109.029503 110.0 110.024696 83.0 111.045097 281.0 113.024399 133.0 113.035599 93.0 114.055901 531.0 116.071602 133.0 121.065697 94.0 123.044998 95.0 125.024597 106.0 126.055901 212.0 127.039902 140.0 128.035294 108.0 137.060806 91.0 139.039902 267.0 141.103607 103.0 151.0401 115.0 155.035202 79.0 155.082596 99.0 156.066803 108.0 157.014297 129.0 157.0504 86.0 165.055801 108.0 167.071396 123.0 169.061707 546.0 173.045593 111.0 181.050598 93.0 183.066605 106.0 187.108795 87.0 197.0457 107.0 209.081802 102.0 211.061295 84.0 227.140793 115.0 271.082092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346700 PEPMASS=280.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 147.0692 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346700 SCANS=25161 52.884499 57.0 59.012798 297.0 71.013 342.0 71.290001 60.0 72.008102 257.0 72.991997 169.0 73.484299 59.0 86.0243 97.0 86.030602 63.0 87.279999 70.0 88.039597 106.0 93.033501 345.0 95.048897 98.0 100.040001 80.0 114.018898 504.0 115.002502 525.0 123.044502 357.0 125.059998 212.0 128.033997 166.0 129.649796 57.0 130.086197 116.0 130.642899 65.0 146.059799 494.0 147.044495 80.0 149.023499 73.0 151.0401 191.0 156.119995 66.0 164.070801 710.0 164.108002 68.0 165.054993 535.0 174.089706 75.0 176.071503 85.0 178.123306 255.0 180.106094 74.0 192.066193 91.0 192.102493 85.0 206.082306 179.0 208.062302 104.0 218.081696 173.0 218.118301 110.0 220.061401 398.0 220.882706 113.0 236.093796 348.0 236.129196 154.0 280.083191 999.0 280.119385 539.0 280.166595 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346701 PEPMASS=463.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 120.042 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:5559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346701 SCANS=25162 50.609699 16.0 51.465302 15.0 51.4673 61.0 53.694 17.0 54.9501 15.0 61.044399 17.0 62.859001 16.0 63.059101 15.0 64.3554 15.0 70.659302 38.0 71.012398 17.0 78.957703 219.0 96.778 21.0 98.795197 15.0 105.032402 17.0 124.014297 25.0 145.027206 19.0 152.994797 106.0 161.021805 18.0 173.058899 25.0 175.037903 46.0 189.016998 61.0 189.053604 21.0 201.526093 17.0 214.145096 22.0 217.049896 182.0 217.084702 33.0 229.049698 253.0 257.078186 24.0 259.093811 18.0 260.103485 66.0 271.095703 67.0 272.103485 41.0 292.092499 44.0 313.143585 24.0 315.160187 290.0 325.142487 40.0 343.154694 693.0 355.153015 30.0 391.188385 23.0 419.236694 33.0 463.193787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346702 PEPMASS=227.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 45.119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_7HRS_A_LIPID_035_NEG_24Mar16_Legolas_Mclass:scan:4116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346702 SCANS=25163 126.016998 661.0 151.128204 359.0 154.1026 337.0 165.278198 440.0 169.137802 339.0 182.080902 498.0 199.198105 435.0 209.201004 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346703 PEPMASS=501.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 14.0321 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346703 SCANS=25164 59.012699 455.0 71.012901 363.0 72.991898 668.0 73.028503 999.0 75.007698 311.0 80.964104 294.0 83.344803 225.0 85.028297 301.0 87.007797 605.0 95.048897 271.0 97.028603 356.0 99.044296 483.0 101.0233 469.0 109.029297 340.0 111.043999 381.0 113.024002 239.0 125.023804 268.0 129.017303 308.0 136.662201 248.0 141.055496 340.0 225.814896 387.0 225.8367 451.0 303.160614 249.0 330.068604 251.0 469.150909 258.0 501.191498 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346704 PEPMASS=349.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 168.079 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346704 SCANS=25165 57.0336 262.0 59.012901 636.0 71.012703 377.0 72.992104 282.0 73.028503 338.0 80.964203 546.0 81.033401 268.0 85.028801 538.0 87.0075 293.0 95.049103 351.0 97.028297 431.0 99.007896 341.0 99.044098 517.0 107.049698 289.0 109.028702 274.0 111.044296 664.0 113.023903 297.0 115.039299 284.0 121.065201 252.0 123.044502 497.0 125.023804 227.0 125.060303 366.0 135.044601 228.0 137.060196 450.0 138.054993 307.0 139.075699 254.0 153.054398 297.0 163.076004 246.0 165.054993 309.0 167.071198 235.0 175.076401 258.0 177.055405 251.0 193.052399 235.0 205.049805 257.0 205.087494 370.0 220.056503 674.0 243.101395 227.0 257.080811 227.0 259.099213 290.0 261.115295 322.0 269.119507 334.0 287.096313 255.0 287.1315 431.0 295.133392 231.0 331.119598 296.0 331.158386 375.0 349.05249 412.0 349.095703 999.0 349.131012 909.0 349.167786 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346705 PEPMASS=593.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 373.0771 Da; putative annotation: N/A; putative formula: C14H11N7O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346705 SCANS=25166 71.012398 51.0 83.012299 49.0 89.023003 367.0 96.958603 98.0 100.039101 259.0 101.023003 643.0 109.028 39.0 119.033699 999.0 125.754601 22.0 140.033493 31.0 142.050003 149.0 154.049896 100.0 166.049194 32.0 184.061798 57.0 202.071106 52.0 218.422394 34.0 220.081894 485.0 296.117889 27.0 304.10321 33.0 345.131714 112.0 358.6185 25.0 436.012299 27.0 493.296387 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346706 PEPMASS=537.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 178.0487 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097047_n:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346706 SCANS=25167 53.492599 20.0 57.227798 19.0 59.009602 22.0 59.012402 341.0 62.790798 23.0 63.166599 20.0 71.012299 213.0 75.448502 21.0 77.683998 26.0 79.736298 23.0 85.028 80.0 89.023102 236.0 91.558403 23.0 94.4254 20.0 99.080002 23.0 101.0233 42.0 104.709702 27.0 109.028297 48.0 113.023102 36.0 121.027702 40.0 122.023598 55.0 127.882599 24.0 130.729004 24.0 131.033798 26.0 145.085907 235.0 151.038895 53.0 153.055099 52.0 165.054993 68.0 177.054703 122.0 180.042297 125.0 182.021698 38.0 187.074905 31.0 195.065399 530.0 197.044403 180.0 209.080994 46.0 295.097504 34.0 312.101288 72.0 326.066986 31.0 326.114594 44.0 327.122314 161.0 341.090302 115.0 341.13739 150.0 344.126801 202.0 357.137299 53.0 359.150299 999.0 387.147003 30.0 463.9216 27.0 491.192993 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346707 PEPMASS=307.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 128.0837 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:8318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346707 SCANS=25168 52.148499 31.0 57.430401 34.0 57.4328 31.0 57.828098 29.0 58.417801 29.0 59.013302 316.0 63.327999 34.0 71.013298 197.0 74.309601 29.0 78.258003 31.0 86.591698 42.0 87.008598 41.0 89.024101 433.0 99.081497 74.0 101.0243 261.0 101.0606 80.0 110.6632 38.0 112.865097 38.0 113.024399 136.0 114.736504 40.0 114.893097 34.0 115.076103 42.0 119.034897 193.0 129.315903 40.0 132.082001 123.0 139.529297 39.0 145.087006 776.0 146.090302 76.0 147.045395 58.0 160.076797 171.0 161.024399 103.0 161.080505 41.0 163.003494 53.0 171.428207 44.0 175.0401 89.0 184.695099 37.0 193.014496 78.0 219.029694 492.0 220.033295 134.0 233.009201 154.0 235.025406 51.0 236.093307 42.0 259.996307 190.0 263.019409 240.0 265.035797 166.0 307.009796 120.0 307.029694 38.0 307.046112 227.0 307.139709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346708 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 3.4605 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S096:scan:2608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346708 SCANS=25169 124.003403 36.0 126.8993 73.0 126.907402 144.0 138.975494 76.0 145.105896 78.0 165.041306 83.0 179.055496 86.0 180.982407 43.0 191.051804 199.0 195.046906 739.0 198.993301 272.0 208.017899 93.0 219.006805 143.0 236.865005 148.0 237.022797 348.0 242.017807 50.0 246.007294 355.0 297.054413 167.0 298.081604 279.0 299.097198 112.0 300.041504 999.0 300.074097 168.0 300.745087 56.0 302.84549 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346709 PEPMASS=559.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 396.164 Da; putative annotation: N/A; putative formula: C17H32O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_2:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346709 SCANS=25170 55.018002 341.0 71.012802 479.0 73.028603 594.0 83.012901 769.0 85.028503 463.0 87.044502 258.0 90.942902 176.0 97.028503 261.0 101.023201 306.0 113.023697 237.0 117.055099 491.0 126.903999 206.0 145.049698 295.0 157.050201 528.0 159.065994 687.0 218.922607 999.0 260.772888 174.0 279.071411 167.0 322.748901 172.0 335.136993 599.0 337.313293 201.0 362.176514 180.0 454.687195 199.0 455.019012 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346710 PEPMASS=381.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 40.0226 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346710 SCANS=25171 57.033501 205.0 59.012798 472.0 71.012802 286.0 72.992104 328.0 73.028503 197.0 75.007698 155.0 80.964203 295.0 83.049301 139.0 85.028297 216.0 86.023598 185.0 87.007698 418.0 97.028503 183.0 99.007797 141.0 99.044296 187.0 101.023499 208.0 103.0793 147.0 111.044197 190.0 112.039497 233.0 113.023499 267.0 123.044197 167.0 124.039597 182.0 125.023598 138.0 125.059898 168.0 127.0392 285.0 138.055298 168.0 161.096497 140.0 163.111801 174.0 187.112305 189.0 189.091904 151.0 192.066696 155.0 205.123306 230.0 210.451401 148.0 210.462708 184.0 217.087097 162.0 231.102493 186.0 231.139206 139.0 232.097504 148.0 233.118607 160.0 248.129303 136.0 249.113403 201.0 293.139709 160.0 319.082397 147.0 337.092285 211.0 337.130402 298.0 380.073914 135.0 380.102295 433.0 380.137695 190.0 381.081787 752.0 381.120697 999.0 381.157806 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346711 PEPMASS=509.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 346.1439 Da; putative annotation: N/A; putative formula: C20H28O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:3515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346711 SCANS=25172 55.0177 294.0 56.312199 289.0 57.033501 347.0 59.012798 738.0 61.2999 203.0 64.051498 222.0 64.112801 252.0 70.466904 227.0 71.013 301.0 72.357201 230.0 72.991997 429.0 73.028503 999.0 74.470299 325.0 80.915901 268.0 82.515701 246.0 83.012703 296.0 87.007797 249.0 87.044098 262.0 88.318298 285.0 95.049202 280.0 97.028603 305.0 99.007797 343.0 109.028297 247.0 113.0233 388.0 113.060204 400.0 125.023399 253.0 125.060204 368.0 127.039101 244.0 128.430695 264.0 129.1754 235.0 145.052002 239.0 169.571198 241.0 209.439102 307.0 209.452499 648.0 209.652405 447.0 243.996704 294.0 271.096802 281.0 297.94281 259.0 340.130798 269.0 355.689087 244.0 395.049988 245.0 445.527405 261.0 507.226501 324.0 509.165497 422.0 509.202301 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346712 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 152.0475 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_078:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346712 SCANS=25173 54.2612 325.0 57.0336 999.0 59.012699 940.0 67.551697 283.0 69.033203 407.0 70.801498 336.0 71.012703 412.0 72.992302 872.0 73.028702 566.0 87.007202 950.0 109.065102 360.0 111.044296 539.0 113.022301 466.0 115.039299 383.0 121.064697 432.0 135.080307 898.0 151.037994 414.0 151.074493 408.0 161.097 839.0 163.076797 395.0 179.105392 728.0 227.937897 385.0 271.746094 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346713 PEPMASS=515.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 323.9439 Da; putative annotation: N/A; putative formula: C10H12O2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:3651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346713 SCANS=25174 57.033298 99.0 59.0126 500.0 71.012497 420.0 72.991798 212.0 73.028099 72.0 75.007401 318.0 79.956001 127.0 85.028099 704.0 87.007401 223.0 89.022903 162.0 93.033302 67.0 95.012497 191.0 96.958702 168.0 97.028 63.0 99.007401 278.0 103.002197 112.0 113.023003 999.0 114.026703 57.0 115.002296 93.0 117.017899 120.0 118.964699 118.0 125.0233 74.0 129.018295 76.0 131.034607 58.0 132.044296 104.0 134.035995 161.0 135.0439 157.0 137.023407 60.0 139.039001 84.0 146.960205 89.0 149.059692 80.0 161.023697 80.0 163.039093 55.0 165.054596 66.0 168.981003 58.0 173.0448 256.0 174.955505 114.0 175.024094 179.0 178.026199 123.0 179.034103 159.0 181.050095 108.0 191.055298 377.0 193.034698 73.0 193.050003 773.0 194.054504 81.0 196.976395 76.0 212.001907 305.0 264.995514 63.0 367.104889 63.0 369.083191 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346714 PEPMASS=437.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 96.0187 Da; putative annotation: N/A; putative formula: CN6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346714 SCANS=25175 52.015202 30.0 53.3918 28.0 53.794701 32.0 58.341 30.0 58.507702 28.0 60.5145 33.0 68.208 35.0 71.013496 233.0 75.957298 33.0 85.029297 86.0 87.7276 32.0 88.233704 31.0 89.0243 227.0 93.907402 34.0 101.0243 77.0 113.024597 300.0 116.741302 31.0 118.752098 32.0 129.748993 31.0 143.034805 66.0 153.0168 45.0 161.0457 153.0 165.017303 54.0 193.072205 49.0 250.467804 36.0 314.487396 34.0 334.964508 41.0 355.124298 999.0 377.106812 524.0 409.792297 42.0 421.09729 118.0 437.127686 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346715 PEPMASS=213.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 63.9583 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0050_MX746106_negBA_40-040:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346715 SCANS=25176 73.025299 95.0 79.958603 99.0 80.962402 999.0 85.0298 280.0 101.024597 556.0 106.978699 57.0 113.0224 441.0 131.030396 253.0 152.984207 855.0 182.977203 75.0 213.002594 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346716 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 164.9595 Da; putative annotation: N/A; putative formula: H-1N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:4551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346716 SCANS=25177 57.0331 85.0 59.012501 475.0 61.987 382.0 71.012398 363.0 72.991699 166.0 75.007401 264.0 78.957603 580.0 83.012299 54.0 85.028099 648.0 87.007301 201.0 89.023003 148.0 94.028603 52.0 95.012497 178.0 96.968102 56.0 99.007301 267.0 101.023102 63.0 103.002296 63.0 108.044098 61.0 113.023201 581.0 115.002296 72.0 117.018204 91.0 123.0439 190.0 124.039101 129.0 125.059502 58.0 129.018097 60.0 136.075607 76.0 137.059494 76.0 138.021805 115.0 138.055405 97.0 149.024094 96.0 151.039001 69.0 152.994705 186.0 161.023407 319.0 165.041 999.0 165.054596 64.0 167.033905 199.0 167.070602 57.0 171.005402 215.0 175.023895 70.0 214.912903 127.0 216.988907 54.0 232.925003 143.0 254.906601 331.0 274.881104 314.0 275.880493 54.0 288.883514 52.0 292.891998 72.0 314.872803 206.0 319.191711 113.0 322.068604 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346717 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 27.0209 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083533:OMICS_MHAE001_MOCK_0HRS_5_Lipid_011_NEG_14May17_Polaroid_HSST-T3-A923:scan:24 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346717 SCANS=25178 131.049103 428.0 144.917603 291.0 145.785797 326.0 176.078705 999.0 185.106705 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346718 PEPMASS=423.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 81.9227 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:5364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346718 SCANS=25179 44.995899 71.0 59.008598 61.0 71.010597 212.0 73.029701 71.0 78.913399 71.0 80.912201 999.0 81.031097 61.0 85.0224 71.0 87.004799 61.0 88.391998 61.0 89.020699 71.0 93.041901 61.0 97.025803 142.0 100.071297 61.0 101.021103 212.0 109.024696 61.0 110.994003 61.0 113.0243 71.0 115.033798 71.0 119.035301 142.0 125.003998 71.0 137.063293 61.0 140.001007 61.0 141.015503 142.0 143.028702 283.0 153.007706 71.0 155.030899 71.0 161.039398 283.0 165.005005 71.0 179.053696 142.0 195.004593 71.0 198.947495 71.0 201.030396 71.0 203.048004 61.0 221.059692 979.0 243.046906 212.0 256.0401 61.0 258.928894 61.0 281.044586 61.0 290.092896 61.0 301.020599 61.0 303.069794 408.0 317.173615 71.0 339.193512 61.0 345.016113 61.0 361.094391 61.0 363.148407 61.0 373.068298 61.0 405.071289 71.0 423.347412 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346719 PEPMASS=729.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 554.2903 Da; putative annotation: N/A; putative formula: C34H42N4O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC146:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346719 SCANS=25180 50.941601 44.0 51.969002 44.0 55.532501 45.0 59.012501 193.0 60.541698 43.0 68.994202 60.0 69.158401 40.0 71.012398 97.0 71.148903 41.0 75.007301 82.0 85.028198 312.0 85.825996 48.0 87.007599 75.0 91.902802 75.0 91.9076 69.0 95.012604 78.0 99.007103 111.0 100.938904 54.0 103.002296 70.0 105.076202 50.0 112.983803 223.0 113.023102 580.0 115.919296 429.0 127.433601 53.0 130.561295 53.0 134.8936 202.0 136.587006 57.0 147.540298 50.0 158.975098 327.0 163.111694 83.0 175.024307 215.0 177.127594 885.0 178.131104 112.0 191.1483 50.0 254.973602 56.0 269.264404 51.0 353.119202 71.0 353.160492 999.0 354.163513 451.0 355.165497 75.0 430.86441 53.0 541.286377 49.0 649.722412 59.0 729.311279 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346720 PEPMASS=310.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 147.032 Da; putative annotation: N/A; putative formula: C8H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346720 SCANS=25181 85.028 202.0 88.986504 49.0 89.023003 47.0 93.033096 51.0 94.028503 63.0 107.048798 67.0 108.044098 209.0 115.038696 99.0 119.048897 122.0 120.044197 160.0 121.028198 48.0 124.039101 275.0 134.059799 380.0 135.043793 95.0 136.0392 365.0 137.023193 61.0 147.044006 93.0 150.054901 213.0 160.039307 237.0 161.0233 41.0 162.018707 47.0 162.054901 999.0 163.038895 58.0 164.034103 405.0 164.070496 54.0 174.055099 70.0 176.070801 260.0 178.050003 880.0 186.055496 57.0 188.034302 72.0 190.050095 236.0 192.065704 146.0 202.0495 46.0 204.065903 773.0 205.050095 111.0 206.045105 650.0 208.061005 223.0 218.045105 146.0 218.080795 42.0 220.061203 275.0 232.061005 195.0 234.076599 59.0 236.055206 96.0 238.071701 42.0 248.056198 876.0 250.070908 100.0 260.056396 81.0 264.086609 58.0 278.066498 395.0 310.093506 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346721 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 92.041 Da; putative annotation: N/A; putative formula: C5H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C11:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346721 SCANS=25182 55.982498 276.0 58.130699 269.0 59.0131 999.0 71.0131 507.0 74.796501 248.0 75.176003 278.0 85.007401 361.0 89.0242 674.0 89.324303 328.0 91.041 261.0 101.024498 386.0 121.689301 370.0 166.026901 341.0 181.051407 543.0 183.482697 340.0 221.694504 307.0 233.121399 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346722 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 90.0471 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346722 SCANS=25183 54.054199 259.0 57.033501 586.0 59.012901 859.0 61.466599 294.0 71.012703 616.0 72.992104 453.0 73.028503 761.0 83.048698 409.0 85.028397 556.0 87.007797 823.0 87.044296 440.0 99.008102 322.0 99.044296 495.0 107.048897 275.0 109.064697 313.0 113.059898 509.0 125.0597 606.0 125.095398 315.0 129.055603 289.0 135.978897 412.0 139.075806 501.0 191.035599 379.0 224.030807 702.0 229.9422 321.0 301.094391 636.0 301.129608 999.0 301.164307 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346723 PEPMASS=435.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 78.0352 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:12276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346723 SCANS=25184 79.957603 101.0 80.967499 20.0 119.985397 25.0 156.957504 21.0 171.097595 15.0 175.082199 105.0 185.114807 31.0 191.074707 867.0 201.115402 72.0 213.0569 33.0 245.137802 18.0 252.686096 18.0 277.216614 127.0 293.211792 232.0 295.223602 73.0 295.238708 58.0 357.174011 262.0 375.186401 999.0 397.169586 11.0 435.085785 35.0 435.213409 934.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346724 PEPMASS=297.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Nitro-2,4-quinolinediol (delta mass: 92.0148 Da; putative annotation: N/A; putative formula: H4N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:ResuspMix1_neg_3restart:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346724 SCANS=25185 55.205002 16.0 65.735397 16.0 89.888 15.0 90.289902 14.0 116.158302 14.0 120.860603 13.0 146.752106 14.0 147.470398 15.0 179.031906 50.0 182.953903 27.0 189.0336 51.0 205.028793 999.0 207.026306 78.0 207.044403 341.0 224.861099 18.0 233.024307 44.0 235.0215 27.0 251.035095 311.0 251.960602 18.0 252.964203 17.0 253.033997 40.0 269.045502 285.0 270.8479 17.0 284.827209 22.0 297.15271 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346725 PEPMASS=994.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 454.1489 Da; putative annotation: N/A; putative formula: C22H22N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF7-07232018-3:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346725 SCANS=25186 134.0354 54.0 150.492798 54.0 208.045593 54.0 210.994202 54.0 272.0979 54.0 272.953186 54.0 273.950012 54.0 276.897308 54.0 305.67569 54.0 312.792908 54.0 328.052399 282.0 329.06311 54.0 332.11499 54.0 346.047791 109.0 346.765106 54.0 355.257599 54.0 365.929291 54.0 374.406006 54.0 375.472107 54.0 408.016602 109.0 412.990509 54.0 426.01889 54.0 433.716614 54.0 434.637299 54.0 443.96051 54.0 463.675598 54.0 518.266785 54.0 522.040283 54.0 540.062378 999.0 541.056885 163.0 542.04248 54.0 543.081482 54.0 662.053772 54.0 662.155518 54.0 663.100281 54.0 666.747925 54.0 695.755493 54.0 734.978516 54.0 753.591797 54.0 776.421326 54.0 848.783081 54.0 852.884521 54.0 872.004578 54.0 932.606018 54.0 933.101929 54.0 933.593628 54.0 993.640381 54.0 994.130005 54.0 994.241272 54.0 994.682007 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346726 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 69.9942 Da; putative annotation: N/A; putative formula: C5H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346726 SCANS=25187 50.112701 123.0 51.536301 134.0 55.3736 142.0 59.012402 600.0 59.5653 123.0 60.9412 135.0 64.7118 136.0 71.012497 376.0 72.981003 164.0 75.007401 182.0 75.099403 171.0 85.028099 549.0 87.007202 298.0 89.023102 205.0 95.012497 167.0 99.007401 162.0 113.023102 713.0 130.114899 166.0 135.045395 164.0 136.618301 160.0 145.522903 169.0 151.558304 171.0 161.231705 148.0 180.770493 145.0 196.634003 166.0 199.075302 429.0 228.041199 291.0 243.066101 354.0 261.076904 999.0 371.931091 184.0 437.10791 378.0 437.164612 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346727 PEPMASS=399.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 58.013 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346727 SCANS=25188 57.034199 18.0 59.013599 188.0 68.995499 49.0 69.034599 16.0 71.013802 221.0 72.992996 142.0 73.029404 58.0 75.008698 607.0 85.029404 299.0 87.008698 279.0 89.0243 101.0 92.928902 12.0 95.014 75.0 97.029404 36.0 99.008797 113.0 101.0242 53.0 103.003601 45.0 111.008797 16.0 111.045303 31.0 112.016403 17.0 112.985603 158.0 113.024399 526.0 115.003601 47.0 116.010902 13.0 117.019302 56.0 129.019302 48.0 131.034698 15.0 148.918793 12.0 157.014206 17.0 172.976395 16.0 175.024902 41.0 193.035202 143.0 194.923599 12.0 203.082199 44.0 212.069107 40.0 218.983505 61.0 223.053604 121.0 225.064606 34.0 231.114197 60.0 251.014893 12.0 254.987 12.0 263.008606 102.0 269.128906 43.0 277.096191 15.0 287.139709 14.0 313.118408 37.0 331.129303 49.0 335.101288 146.0 353.112305 112.0 399.08551 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346728 PEPMASS=303.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346728 SCANS=25189 74.024902 35.0 88.040901 26.0 100.0411 11.0 127.051804 188.0 128.035904 19.0 128.072403 13.0 130.087601 999.0 146.045898 15.0 172.060501 33.0 197.128006 17.0 241.1194 219.0 241.155807 75.0 259.130402 19.0 285.14621 60.0 303.157196 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346729 PEPMASS=202.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 41.0268 Da; putative annotation: N/A; putative formula: C2H3N)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346729 SCANS=25190 81.545403 30.0 82.055801 30.0 83.013397 999.0 85.148399 32.0 86.0979 32.0 89.0242 36.0 98.024597 37.0 98.060799 210.0 99.0084 65.0 100.040298 72.0 112.040703 322.0 113.024498 402.0 125.024498 211.0 140.071899 44.0 142.051102 507.0 143.035202 214.0 154.051102 37.0 157.942703 49.0 178.264496 38.0 191.144302 36.0 202.072998 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346730 PEPMASS=605.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 257.1023 Da; putative annotation: N/A; putative formula: C11H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_2-neg:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346730 SCANS=25191 175.999496 27.0 200.009003 21.0 273.038208 41.0 274.076904 92.0 275.064697 296.0 276.053406 115.0 277.048492 107.0 313.215088 17.0 314.062592 19.0 327.088409 25.0 328.100586 379.0 329.069305 328.0 330.087006 999.0 331.097809 281.0 332.082794 155.0 370.170898 21.0 371.224396 30.0 372.178497 40.0 373.184906 49.0 374.237091 23.0 375.227905 19.0 376.296204 20.0 391.133392 64.0 392.199005 27.0 408.176514 15.0 410.077606 47.0 412.133301 26.0 429.24411 16.0 434.253998 24.0 508.14389 28.0 509.223602 232.0 510.519287 17.0 518.251587 42.0 543.541077 15.0 545.395813 25.0 546.454712 20.0 550.616516 19.0 551.539185 37.0 561.447876 22.0 562.314819 64.0 564.606812 47.0 565.253723 37.0 565.858887 29.0 568.861389 25.0 579.031921 15.0 584.889587 37.0 587.336487 83.0 588.429688 113.0 596.941772 17.0 605.635925 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346731 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.11 Da; putative annotation: Sebacic acid - 30.0 eV; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060080:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346731 SCANS=25192 86.959602 42.0 95.013496 74.0 96.683098 43.0 102.195602 44.0 113.024498 642.0 119.8731 50.0 122.081703 44.0 127.092598 47.0 127.132599 42.0 129.162201 42.0 131.034897 77.0 131.418106 49.0 131.436905 56.0 131.443695 47.0 131.447601 45.0 131.452805 57.0 131.467194 60.0 131.472198 79.0 131.485596 148.0 131.490707 181.0 131.496994 172.0 131.509201 160.0 131.520401 50.0 147.528107 41.0 157.014206 124.0 163.912994 47.0 165.093002 62.0 170.1828 43.0 172.380203 45.0 175.024902 411.0 183.1026 999.0 193.035202 522.0 195.570496 50.0 203.038895 50.0 206.179703 48.0 228.976593 46.0 231.059006 45.0 244.447296 52.0 267.162201 44.0 278.139404 513.0 279.142395 77.0 294.526886 54.0 294.718292 52.0 297.134308 312.0 300.672791 44.0 302.226898 45.0 309.50769 43.0 315.145111 103.0 321.178986 55.0 341.123901 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346732 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 28.0312 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346732 SCANS=25193 51.6633 28.0 53.9007 26.0 57.033501 70.0 59.012901 250.0 68.997299 27.0 71.012901 380.0 72.992104 113.0 73.028397 112.0 75.007797 260.0 75.6036 29.0 78.917603 25.0 80.916199 25.0 83.007202 40.0 83.012802 770.0 85.028503 361.0 87.007401 83.0 89.023499 35.0 92.927101 192.0 94.924202 364.0 95.012901 285.0 97.028603 43.0 98.9561 25.0 99.007599 26.0 99.044197 63.0 101.023499 189.0 103.002403 28.0 109.029701 25.0 112.015602 42.0 113.023598 286.0 115.0392 48.0 127.039497 43.0 129.018295 73.0 145.049698 48.0 155.465103 25.0 159.029694 119.0 163.059906 43.0 168.2229 24.0 171.0289 34.0 174.999405 170.0 175.019806 244.0 176.996506 57.0 177.844696 39.0 184.878296 141.0 185.873306 55.0 189.038406 28.0 199.192902 24.0 220.845901 80.0 221.030304 279.0 221.066193 999.0 221.090302 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346733 PEPMASS=454.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346733 SCANS=25194 59.012798 246.0 66.611099 51.0 71.009201 51.0 71.012604 257.0 73.028397 386.0 84.044601 78.0 85.028503 104.0 89.023499 225.0 101.023499 204.0 110.847 50.0 113.023598 94.0 114.056099 53.0 119.033798 95.0 128.034698 274.0 128.708893 45.0 130.086502 437.0 140.107407 165.0 143.034897 55.0 152.1073 999.0 154.061798 67.0 156.065903 47.0 164.107697 151.0 169.846802 50.0 170.118103 634.0 179.055695 83.0 180.066696 90.0 180.1017 61.0 182.118805 96.0 194.118301 166.0 198.087296 80.0 214.107803 399.0 216.727203 46.0 220.986496 70.0 221.068298 50.0 256.118988 82.0 274.130005 184.0 292.168915 74.0 318.121002 72.0 367.113586 87.0 424.186188 60.0 454.148407 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346734 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 216.079 Da; putative annotation: N/A; putative formula: C6H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346734 SCANS=25195 57.0336 249.0 59.012699 507.0 67.018097 138.0 69.033699 159.0 71.012802 344.0 72.992203 449.0 73.028297 380.0 75.007599 296.0 83.049103 127.0 85.028198 317.0 87.007401 368.0 87.0439 141.0 95.048897 142.0 97.028297 263.0 99.0075 191.0 99.043701 251.0 101.023201 277.0 109.0289 127.0 111.0439 192.0 113.023102 223.0 115.039101 263.0 116.927696 165.0 121.065002 228.0 123.043999 254.0 124.0392 170.0 125.059898 188.0 137.059692 226.0 139.039093 164.0 153.054993 148.0 163.074997 137.0 164.070908 136.0 177.054504 127.0 191.069397 158.0 199.111298 128.0 201.091003 154.0 205.085602 125.0 215.107605 128.0 217.086899 143.0 219.017303 384.0 219.044403 519.0 229.088303 148.0 229.121597 155.0 233.081802 143.0 243.103195 126.0 271.135101 159.0 303.134796 140.0 377.127808 204.0 417.178497 244.0 453.14151 999.0 453.186493 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346735 PEPMASS=502.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 161.0687 Da; putative annotation: N/A; putative formula: C6H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346735 SCANS=25196 59.013 255.0 71.013 236.0 87.008003 204.0 88.039597 349.0 89.0233 566.0 100.039703 253.0 101.023399 592.0 105.017998 138.0 112.039597 469.0 113.023697 119.0 119.034203 335.0 124.039299 139.0 128.034103 628.0 130.0504 98.0 131.034805 95.0 142.049805 697.0 143.034302 95.0 154.0504 226.0 158.044998 114.0 160.060699 733.0 161.044601 160.0 172.061203 367.0 173.104095 225.0 179.055496 303.0 184.060303 563.0 190.071793 292.0 196.060898 176.0 200.056305 408.0 202.072205 324.0 208.059906 99.0 214.071701 499.0 220.080505 93.0 220.938705 92.0 221.066895 154.0 226.069794 96.0 232.082703 237.0 244.081207 120.0 250.093994 142.0 251.077606 219.0 262.094788 179.0 268.668091 92.0 279.046112 657.0 290.089111 195.0 301.030701 293.0 322.115814 126.0 340.127197 563.0 351.066895 118.0 373.133392 99.0 430.059296 108.0 502.149597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346736 PEPMASS=422.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamyltyrosine (delta mass: 113.0843 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:2_b2t1_blank:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346736 SCANS=25197 54.173698 97.0 119.049004 192.0 127.050102 377.0 128.034302 406.0 130.086105 218.0 146.373199 112.0 163.039307 171.0 180.065704 999.0 193.6315 128.0 241.118805 226.0 247.107407 206.0 291.098907 216.0 404.182312 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346737 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 344.1633 Da; putative annotation: N/A; putative formula: C21H28S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346737 SCANS=25198 55.017899 244.0 57.033501 177.0 59.012699 490.0 67.017998 205.0 69.034203 161.0 71.012802 404.0 72.008797 175.0 72.992104 443.0 73.028397 719.0 75.007599 341.0 81.033302 277.0 83.013 196.0 83.049202 188.0 85.028297 261.0 87.007698 359.0 93.032997 228.0 95.048897 239.0 97.028397 360.0 99.007599 353.0 99.044502 216.0 101.023102 343.0 109.028503 299.0 111.007698 187.0 111.044403 209.0 112.984299 178.0 115.919701 205.0 116.927803 270.0 123.043999 430.0 125.059601 297.0 131.033295 190.0 135.080597 264.0 137.060104 221.0 147.079407 190.0 149.061203 171.0 151.039307 194.0 153.055603 212.0 160.841293 201.0 162.837997 246.0 189.091095 240.0 191.070404 206.0 199.026398 176.0 201.092697 188.0 220.102997 999.0 231.063293 188.0 303.161591 199.0 343.1586 241.0 399.176514 183.0 581.238281 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346738 PEPMASS=577.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 74.0314 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346738 SCANS=25199 55.018101 261.0 55.488899 230.0 56.7864 252.0 59.013 564.0 60.4077 225.0 71.013 233.0 72.992104 514.0 73.028503 999.0 75.007797 354.0 83.013397 222.0 87.008102 294.0 94.026901 245.0 97.028603 259.0 99.007599 290.0 101.023598 378.0 109.064903 223.0 111.043503 314.0 113.023399 254.0 116.927902 411.0 118.7463 226.0 123.043999 230.0 137.058899 274.0 139.6185 255.0 141.268799 242.0 149.060196 231.0 155.0345 292.0 225.936905 394.0 225.958603 328.0 501.213409 246.0 553.224915 241.0 577.234314 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346739 PEPMASS=464.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 106.9844 Da; putative annotation: N/A; putative formula: CHNO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346739 SCANS=25200 61.9884 39.0 92.050903 15.0 94.066498 34.0 95.069702 15.0 100.022797 12.0 120.046097 118.0 120.082397 13.0 121.0495 75.0 121.0858 14.0 127.0467 15.0 138.056793 367.0 139.054092 16.0 139.060104 213.0 148.768295 11.0 148.779404 16.0 148.788696 16.0 148.808701 12.0 165.076202 10.0 173.076508 236.0 174.080093 147.0 215.0634 46.0 216.067001 49.0 223.0923 10.0 249.108505 27.0 250.111893 44.0 268.122406 18.0 269.152405 13.0 312.113007 12.0 312.119995 11.0 312.140686 89.0 313.144104 327.0 350.813385 10.0 356.167511 94.0 357.170502 999.0 392.127197 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346740 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346740 SCANS=25201 54.757599 219.0 57.033699 359.0 59.012901 734.0 71.013 393.0 72.992104 952.0 73.028503 999.0 75.007896 323.0 83.049103 257.0 85.028503 574.0 87.007698 787.0 87.044098 424.0 95.049004 378.0 97.0289 504.0 99.007698 299.0 99.044296 574.0 101.023598 277.0 109.028397 313.0 109.064697 225.0 111.007599 218.0 111.044296 324.0 113.023499 441.0 113.059799 247.0 115.039398 351.0 123.045097 418.0 125.023903 212.0 125.060501 352.0 127.039398 305.0 137.059998 316.0 148.877808 201.0 163.076096 335.0 165.055893 209.0 165.090897 222.0 177.091705 253.0 179.069901 220.0 181.086304 221.0 189.091293 387.0 191.108093 221.0 193.087708 223.0 207.101898 243.0 217.087296 261.0 219.103394 206.0 223.097 255.0 225.804199 407.0 225.826706 232.0 291.122986 265.0 385.15509 210.0 393.157593 386.0 411.166412 252.0 429.133606 696.0 429.182495 798.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346741 PEPMASS=1221.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 1028.4825 Da; putative annotation: N/A; putative formula: C63H68N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346741 SCANS=25202 85.029602 154.0 87.008904 42.0 87.764999 21.0 89.024597 33.0 91.019096 36.0 93.035004 11.0 95.014 37.0 99.008904 90.0 101.024597 37.0 103.003899 72.0 113.024597 477.0 115.003799 38.0 117.019699 23.0 119.050301 79.0 129.019302 23.0 131.035004 54.0 133.014206 18.0 135.009003 104.0 135.725006 26.0 153.019501 76.0 157.014404 41.0 163.025696 11.0 175.025208 197.0 193.035599 330.0 216.248993 39.0 235.046204 41.0 255.0513 15.0 255.066605 380.0 263.040985 13.0 275.042786 11.0 289.057495 60.0 304.126007 18.0 307.067108 14.0 333.047211 28.0 350.706604 12.0 351.057587 999.0 351.396698 11.0 869.450806 12.0 1045.4823 22.0 1221.353516 15.0 1221.518188 476.0 1221.682983 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346742 PEPMASS=195.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 87.0211 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-03:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346742 SCANS=25203 59.013 146.0 66.034203 999.0 71.013298 47.0 78.958504 79.0 80.050102 64.0 80.964699 54.0 89.024002 92.0 91.911797 55.0 93.034103 41.0 94.026703 39.0 94.029503 166.0 96.045197 102.0 96.969299 290.0 107.050003 88.0 108.045303 265.0 109.029404 88.0 109.065804 76.0 110.024399 41.0 122.061203 61.0 123.008797 49.0 123.045097 149.0 123.081703 50.0 124.040497 61.0 132.045593 72.0 133.065994 100.0 134.061493 42.0 135.045303 90.0 136.016495 403.0 138.032303 59.0 149.060593 74.0 150.056198 75.0 151.039993 273.0 151.076508 290.0 152.017807 83.0 152.034897 130.0 152.071701 637.0 152.904602 60.0 153.055695 48.0 153.066895 43.0 153.0923 74.0 165.055695 39.0 166.998306 128.0 168.102798 52.0 177.055695 85.0 179.071396 44.0 180.006302 39.0 182.022095 261.0 193.050095 56.0 195.030106 222.0 195.066406 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346743 PEPMASS=351.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 172.1097 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:8350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346743 SCANS=25204 67.056297 246.0 71.0131 497.0 73.0289 400.0 78.364799 278.0 79.399902 234.0 89.023903 536.0 91.912399 293.0 91.914803 419.0 96.361397 316.0 101.0242 899.0 102.773499 288.0 113.0242 514.0 115.594398 265.0 116.5933 270.0 119.029503 279.0 119.034302 305.0 119.579803 278.0 125.528801 343.0 129.129898 278.0 152.315903 280.0 161.045502 501.0 184.036697 281.0 191.056107 999.0 193.050705 701.0 195.063599 363.0 210.130203 310.0 277.035614 474.0 305.161285 381.0 309.061188 313.0 320.068909 547.0 337.268585 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346744 PEPMASS=471.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine (delta mass: 257.103 Da; putative annotation: N/A; putative formula: C11H11N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346744 SCANS=25205 74.005402 22.0 78.957397 68.0 87.007202 41.0 96.967903 41.0 116.033401 43.0 124.0056 105.0 139.982697 11.0 140.009903 171.0 146.044296 11.0 151.982697 23.0 152.993805 67.0 160.023193 15.0 166.016296 23.0 186.038406 14.0 214.0466 999.0 215.049698 13.0 242.077606 15.0 286.057892 13.0 324.092102 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346745 PEPMASS=404.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam A (delta mass: 140.038 Da; putative annotation: N/A; putative formula: C9H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_65:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346745 SCANS=25206 132.965805 93.0 199.014893 877.0 215.657104 93.0 232.0298 669.0 249.038895 964.0 257.831696 291.0 264.061401 973.0 289.110199 999.0 291.267609 208.0 291.424896 339.0 337.326996 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346746 PEPMASS=253.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 44.1085 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_2-neg:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346746 SCANS=25207 96.999496 15.0 151.042404 15.0 154.962402 12.0 162.011703 19.0 165.108002 15.0 171.079498 13.0 172.829102 39.0 180.951797 20.0 191.096802 37.0 192.328903 15.0 193.068695 45.0 193.947006 14.0 195.000793 27.0 206.175598 12.0 207.078598 77.0 208.095505 94.0 209.070007 999.0 210.031006 25.0 210.981598 10.0 216.991592 24.0 225.048798 20.0 231.102203 11.0 233.001602 10.0 233.996399 20.0 234.9366 178.0 235.844193 20.0 238.086105 14.0 252.103394 52.0 253.049606 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346747 PEPMASS=338.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosamine (delta mass: 117.9361 Da; putative annotation: N/A; putative formula: C2H-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_B:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346747 SCANS=25208 53.564201 22.0 59.012402 860.0 69.033203 35.0 71.012398 921.0 73.028099 764.0 74.2929 22.0 81.033096 36.0 83.012703 124.0 85.028099 98.0 87.007401 43.0 89.018097 48.0 89.023102 809.0 94.9795 30.0 95.012398 31.0 97.028198 466.0 99.9244 48.0 101.023102 999.0 113.023201 408.0 115.038803 56.0 115.919701 30.0 116.927299 513.0 117.927597 446.0 118.925003 260.0 118.932999 43.0 119.015701 129.0 119.0336 311.0 125.023499 54.0 130.086197 38.0 131.033905 36.0 136.210495 24.0 143.033905 100.0 150.342407 25.0 154.946198 62.0 161.044495 154.0 166.049698 24.0 169.847198 27.0 172.957001 30.0 175.042801 100.0 176.0448 25.0 179.055893 45.0 193.941299 26.0 195.095596 28.0 199.850494 39.0 200.851395 110.0 221.066605 417.0 244.027802 25.0 261.128113 34.0 262.074402 36.0 268.28949 25.0 332.055786 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346748 PEPMASS=1307.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1146.3681 Da; putative annotation: N/A; putative formula: C82H46N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346748 SCANS=25209 77.292503 111.0 81.190903 126.0 85.028503 160.0 89.022903 225.0 97.028 351.0 101.022697 999.0 113.023102 557.0 129.989594 123.0 143.033905 470.0 161.043793 832.0 200.619598 131.0 201.955704 129.0 206.200897 138.0 221.066299 255.0 239.0513 140.0 365.110199 141.0 383.118286 191.0 673.937988 147.0 695.833374 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346749 PEPMASS=657.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 508.3408 Da; putative annotation: N/A; putative formula: C30H52O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:11437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346749 SCANS=25210 53.7463 209.0 56.059799 159.0 56.202999 178.0 57.426498 160.0 58.6446 152.0 59.0131 327.0 60.013199 159.0 63.333199 179.0 67.803497 174.0 71.013298 385.0 80.554001 193.0 83.797401 183.0 89.024101 892.0 101.0243 428.0 112.985703 999.0 113.024399 299.0 118.379898 190.0 120.252701 211.0 131.035004 534.0 149.045502 313.0 169.061493 199.0 186.768906 223.0 191.056198 256.0 216.098801 245.0 223.1315 320.0 227.129303 268.0 249.111404 492.0 322.585297 220.0 328.221893 484.0 427.253296 226.0 495.333801 399.0 657.382385 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346750 PEPMASS=400.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GLUCOSAMINE (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:5977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346750 SCANS=25211 59.007999 466.0 59.785702 133.0 61.9865 777.0 70.025703 622.0 70.317703 133.0 72.044098 133.0 73.026802 155.0 74.547897 133.0 85.027 133.0 88.042999 155.0 89.017502 466.0 93.026398 133.0 94.374496 133.0 95.006401 133.0 96.0448 133.0 98.018898 133.0 100.037003 466.0 101.013496 155.0 112.036797 999.0 119.034698 311.0 123.657303 133.0 124.042099 155.0 128.030594 155.0 130.048492 777.0 131.032898 311.0 141.013397 133.0 141.611496 133.0 142.048294 777.0 142.182297 133.0 142.682205 133.0 149.041794 311.0 154.046799 155.0 160.064804 155.0 166.040497 155.0 172.070496 155.0 190.070496 155.0 193.0466 155.0 194.041794 155.0 202.073502 311.0 250.081802 155.0 304.081085 133.0 310.040802 133.0 312.1875 133.0 313.039795 133.0 337.996185 133.0 340.076691 155.0 340.284088 133.0 353.061096 133.0 356.101807 155.0 375.597198 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346751 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 198.1052 Da; putative annotation: N/A; putative formula: C7H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_2:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346751 SCANS=25212 57.0336 464.0 59.012798 944.0 71.012802 433.0 72.992203 564.0 73.028702 315.0 75.007698 517.0 79.956299 494.0 80.964203 798.0 83.049301 298.0 85.028503 626.0 87.007698 708.0 95.049301 320.0 99.007698 247.0 99.043999 352.0 101.0233 309.0 109.028603 522.0 109.064796 351.0 111.044197 645.0 113.023499 479.0 115.038803 242.0 123.0439 508.0 125.023804 316.0 125.059799 469.0 126.904099 552.0 127.0392 293.0 135.080795 316.0 137.060196 403.0 139.039597 556.0 139.076004 307.0 147.080704 245.0 149.060593 260.0 151.038498 275.0 151.075104 473.0 163.076096 305.0 165.054993 326.0 177.091599 362.0 189.091705 347.0 191.070099 286.0 193.086395 336.0 202.016693 234.0 205.086502 243.0 225.055801 296.0 233.118805 280.0 259.133698 293.0 331.151611 267.0 361.12851 295.0 377.16391 355.0 379.136597 295.0 423.117004 945.0 423.179688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346752 PEPMASS=308.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 117.9355 Da; putative annotation: N/A; putative formula: C2H-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:rice_01mgmL_neg:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346752 SCANS=25213 81.231102 21.0 90.980003 23.0 99.909897 23.0 102.947899 45.0 103.919296 21.0 115.863503 22.0 116.927597 70.0 119.0485 21.0 123.044296 46.0 135.0448 29.0 145.028503 29.0 146.938293 44.0 147.044601 33.0 148.983795 22.0 150.814697 21.0 163.038803 27.0 165.055099 159.0 174.878006 38.0 191.034103 461.0 192.006104 44.0 194.974197 54.0 196.989899 38.0 204.907303 22.0 207.028793 26.0 218.975296 74.0 220.173203 75.0 220.990204 172.0 222.244202 30.0 222.969299 75.0 225.957001 58.0 234.970901 44.0 236.985504 212.0 239.000198 43.0 246.969696 884.0 246.998993 33.0 249.956802 29.0 254.997101 43.0 262.964508 175.0 263.936798 54.0 264.950806 66.0 264.980286 999.0 273.318787 20.0 280.974609 55.0 290.959991 25.0 294.953888 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346753 PEPMASS=453.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 96.0121 Da; putative annotation: N/A; putative formula: C7N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301333_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_3_Neg:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346753 SCANS=25214 57.0336 213.0 59.013 604.0 71.012703 460.0 72.992104 404.0 73.028397 417.0 75.007797 189.0 83.049103 200.0 85.028702 570.0 86.023804 193.0 87.007698 367.0 95.049202 233.0 97.028297 237.0 98.023903 206.0 99.007698 262.0 99.0439 246.0 101.0233 204.0 109.028603 189.0 109.065201 207.0 110.023399 221.0 111.007797 222.0 111.044098 269.0 112.039299 295.0 113.023399 269.0 121.064903 214.0 124.039703 293.0 125.023201 265.0 135.080505 190.0 147.080902 205.0 161.059998 171.0 173.096802 212.0 175.075699 184.0 197.097107 200.0 199.112503 226.0 201.091202 185.0 213.091293 178.0 215.1073 251.0 215.143494 248.0 241.123901 360.0 259.135193 369.0 285.116089 184.0 303.124908 399.0 303.164215 371.0 329.107208 255.0 347.110687 398.0 365.127411 346.0 391.104797 314.0 409.118805 521.0 435.090302 565.0 453.106995 910.0 453.157104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346754 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346754 SCANS=25215 57.0336 115.0 59.012798 252.0 68.994698 238.0 69.033501 47.0 71.012901 246.0 71.049202 49.0 72.991997 105.0 73.028297 184.0 83.049103 120.0 85.028297 179.0 87.007599 114.0 87.044601 48.0 89.022903 53.0 96.959297 54.0 97.028297 65.0 97.064301 67.0 99.007599 149.0 99.044197 135.0 101.023399 223.0 101.0597 64.0 109.028297 51.0 109.064697 97.0 111.044601 60.0 112.984596 463.0 113.023003 102.0 115.038902 109.0 121.064796 65.0 123.043999 70.0 123.080597 59.0 125.022797 51.0 125.059998 64.0 131.0336 86.0 137.059799 67.0 139.075699 56.0 149.095505 61.0 151.076202 67.0 161.044601 141.0 167.033493 53.0 177.091599 47.0 189.090805 55.0 222.498795 83.0 273.150513 112.0 313.181793 59.0 315.18161 380.0 331.191589 999.0 331.233002 83.0 332.196198 240.0 339.645813 54.0 447.226715 255.0 458.864014 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346755 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 150.0687 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:R1_neg_2:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346755 SCANS=25216 55.857498 254.0 59.012699 543.0 71.012703 253.0 72.992203 357.0 83.048897 239.0 85.028603 425.0 87.0075 331.0 109.899696 250.0 149.059494 249.0 220.371994 293.0 224.130493 328.0 313.129211 999.0 313.167114 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346756 PEPMASS=347.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 125.0479 Da; putative annotation: N/A; putative formula: C6H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346756 SCANS=25217 50.599098 82.0 52.232399 85.0 57.033501 133.0 58.028702 464.0 59.012901 638.0 62.481899 86.0 71.012802 200.0 72.992203 136.0 77.318901 89.0 84.044197 120.0 85.028603 193.0 87.007797 543.0 95.984497 87.0 96.2789 96.0 96.959396 345.0 98.060204 200.0 99.007797 140.0 100.039398 669.0 101.023499 195.0 108.045097 114.0 115.038902 89.0 124.039398 327.0 126.055298 472.0 129.018097 508.0 150.055206 207.0 152.071106 104.0 160.840607 99.0 161.879501 85.0 167.081802 116.0 168.890198 434.0 172.050293 101.0 173.024307 137.0 181.633896 94.0 183.077896 205.0 193.061401 131.0 220.266006 520.0 229.050003 108.0 240.682205 108.0 248.845901 375.0 279.108185 102.0 287.127014 458.0 347.147888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346757 PEPMASS=653.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 442.3468 Da; putative annotation: N/A; putative formula: C30H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096833_n:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346757 SCANS=25218 50.189201 175.0 56.614399 173.0 59.012199 999.0 71.012199 792.0 89.022903 900.0 89.430099 195.0 92.792 220.0 101.022903 682.0 101.579002 222.0 104.716003 278.0 119.033798 283.0 125.096001 513.0 132.589996 209.0 174.567001 203.0 175.447403 256.0 187.097107 465.0 193.066803 264.0 193.815308 227.0 390.463287 254.0 419.800415 268.0 517.231812 267.0 534.730225 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346758 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.0424 Da; putative annotation: N/A; putative formula: C6H5N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346758 SCANS=25219 54.216099 91.0 56.5424 125.0 59.012402 452.0 65.580101 106.0 71.012497 369.0 75.007301 305.0 82.7313 112.0 85.027901 503.0 85.603996 107.0 85.917297 115.0 86.063904 120.0 89.023399 149.0 91.806 142.0 95.216499 127.0 99.007401 283.0 107.049202 177.0 107.8974 123.0 108.824699 120.0 113.023102 346.0 140.791504 115.0 148.647003 121.0 149.059402 282.0 176.0112 184.0 177.018005 171.0 177.039902 760.0 177.054199 252.0 203.055603 615.0 205.050293 999.0 205.086197 239.0 219.050797 520.0 231.049698 227.0 245.068298 153.0 259.060303 197.0 301.071594 434.0 301.10611 242.0 335.059601 342.0 352.141296 140.0 381.071808 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346759 PEPMASS=677.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 498.1743 Da; putative annotation: N/A; putative formula: C26H31N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:8074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346759 SCANS=25220 151.039703 17.0 179.034103 84.0 251.113297 33.0 331.195801 13.0 338.195709 141.0 338.2146 115.0 374.164612 27.0 413.112213 424.0 414.12439 14.0 425.181702 14.0 427.123413 43.0 431.129089 87.0 431.147095 29.0 455.123413 342.0 473.122711 297.0 515.140381 32.0 515.179199 759.0 516.151123 32.0 516.177673 16.0 516.195984 79.0 557.18811 999.0 557.229004 33.0 558.187927 49.0 587.194885 101.0 617.227295 312.0 633.268677 53.0 677.159119 73.0 677.223816 145.0 677.249878 36.0 677.275574 190.0 677.300293 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346760 PEPMASS=472.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 284.1107 Da; putative annotation: N/A; putative formula: C8H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346760 SCANS=25221 59.016499 13.0 131.035004 16.0 132.0466 84.0 134.060394 22.0 144.044296 385.0 147.025497 13.0 159.030502 31.0 160.039993 430.0 161.043701 47.0 162.055206 547.0 162.080902 23.0 163.058594 27.0 188.034607 999.0 189.040604 10.0 206.044495 261.0 248.059402 16.0 472.152008 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346761 PEPMASS=727.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 224.1068 Da; putative annotation: N/A; putative formula: C13H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346761 SCANS=25222 167.037399 137.0 179.109406 106.0 193.0504 110.0 209.116806 76.0 223.096893 552.0 241.108994 123.0 253.108002 252.0 265.101196 430.0 295.116699 227.0 325.126312 999.0 385.148804 700.0 403.159088 371.0 445.178894 390.0 505.190399 828.0 505.208893 119.0 505.2258 178.0 547.185425 185.0 547.205627 463.0 565.219421 722.0 565.273682 251.0 727.202087 71.0 727.226929 71.0 727.242981 214.0 727.269104 926.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346762 PEPMASS=372.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Acetylmorphine (delta mass: 46.1087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-1_neg:scan:11874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346762 SCANS=25223 87.924698 66.0 127.113503 159.0 166.538193 182.0 259.955811 456.0 312.227386 999.0 326.135315 511.0 326.965515 128.0 330.239105 642.0 372.24231 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346763 PEPMASS=587.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 294.1221 Da; putative annotation: N/A; putative formula: C16H25O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346763 SCANS=25224 67.869598 27.0 72.008904 46.0 85.7425 29.0 87.451103 28.0 93.598099 34.0 96.959801 138.0 108.498299 25.0 110.123703 26.0 123.256699 28.0 124.0075 40.0 127.051102 220.0 128.035294 999.0 147.045197 145.0 154.911407 24.0 158.506805 32.0 163.863998 28.0 164.071899 507.0 174.771896 26.0 185.457199 25.0 257.092285 61.0 275.104004 214.0 293.114197 558.0 363.18219 29.0 399.481903 33.0 587.268799 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346764 PEPMASS=503.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Glu (delta mass: 210.1012 Da; putative annotation: N/A; putative formula: C11H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:18:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346764 SCANS=25225 55.000702 12.0 96.988602 13.0 97.039597 13.0 109.039902 48.0 110.011398 14.0 118.065598 16.0 127.050499 712.0 128.0345 840.0 129.102097 13.0 138.054901 17.0 139.086899 14.0 147.044403 98.0 155.081497 18.0 164.071198 177.0 165.103195 16.0 166.086899 76.0 167.081696 98.0 183.114105 69.0 193.098495 29.0 207.040802 16.0 209.093002 33.0 214.087906 33.0 226.121506 17.0 227.103607 184.0 231.115005 50.0 232.719193 13.0 257.094696 15.0 267.112 12.0 275.104187 999.0 290.913605 12.0 338.137787 12.0 478.094788 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346765 PEPMASS=232.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346765 SCANS=25226 116.050499 26.0 117.034599 12.0 118.0298 11.0 120.045403 12.0 132.045395 45.0 134.024704 63.0 145.029297 17.0 158.024597 21.0 160.040298 517.0 170.024704 22.0 171.032501 15.0 186.019608 16.0 187.027603 11.0 188.035202 999.0 232.024994 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346766 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 33.9954 Da; putative annotation: N/A; putative formula: C2H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1709_Ld1s_plus_ABX_gut_P80_20200815045946:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346766 SCANS=25227 54.0886 32.0 55.014099 25.0 58.0009 39.0 59.008701 999.0 59.0116 48.0 70.964699 50.0 71.0084 426.0 72.988197 39.0 73.024399 46.0 73.8228 32.0 75.563004 27.0 78.954803 689.0 83.010101 27.0 87.005203 30.0 89.021599 375.0 92.926201 53.0 94.923698 56.0 96.9692 67.0 98.6716 29.0 100.321297 28.0 101.023499 927.0 102.9561 63.0 110.9841 154.0 113.023697 38.0 119.033997 740.0 125.010101 98.0 129.102493 36.0 143.034195 42.0 147.048096 31.0 149.044205 34.0 152.994904 331.0 159.456696 32.0 170.487305 32.0 171.006195 141.0 176.909698 40.0 185.0215 131.0 209.066498 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346767 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346767 SCANS=25228 57.033501 281.0 59.012699 563.0 69.033501 166.0 71.012703 275.0 72.992203 713.0 73.028503 646.0 75.007599 253.0 81.033302 171.0 85.028297 391.0 87.007599 585.0 87.043999 260.0 95.048897 230.0 97.028397 486.0 97.064796 278.0 99.007698 243.0 99.043999 387.0 101.0233 264.0 109.064796 235.0 111.044197 240.0 113.023102 221.0 113.0597 194.0 115.039101 152.0 117.017899 157.0 121.064598 205.0 123.044098 302.0 123.080803 212.0 125.023697 150.0 125.059799 376.0 127.038902 188.0 133.065796 192.0 135.080399 324.0 137.060303 175.0 139.038696 162.0 139.075607 329.0 141.054504 221.0 151.075607 430.0 161.096298 227.0 163.076294 165.0 165.055099 176.0 165.091599 194.0 167.070404 187.0 171.065704 167.0 179.070999 311.0 181.086304 274.0 193.086807 248.0 225.741898 258.0 255.122803 148.0 299.113312 191.0 331.098206 234.0 331.143707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346768 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 242.1675 Da; putative annotation: N/A; putative formula: C10H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_016:scan:3607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346768 SCANS=25229 57.033298 647.0 59.0126 999.0 71.012199 322.0 72.991997 293.0 73.028603 479.0 85.027496 283.0 87.007301 476.0 87.043198 231.0 109.065002 226.0 110.442802 217.0 113.059196 225.0 116.926804 320.0 123.078796 412.0 125.059601 217.0 129.052902 251.0 159.0345 260.0 178.276703 239.0 331.195587 256.0 375.204987 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346769 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 272.0688 Da; putative annotation: CATECHIN; putative formula: C15H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E6_Bell_pepper:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346769 SCANS=25230 59.013302 119.0 71.0131 156.0 73.029099 17.0 81.034401 12.0 83.013496 17.0 85.028801 59.0 87.009003 13.0 89.0242 126.0 95.050301 15.0 97.029404 37.0 99.008301 13.0 101.0243 150.0 109.029404 171.0 113.024803 86.0 119.034798 53.0 121.029297 36.0 123.0457 87.0 125.0243 149.0 131.035202 20.0 137.024902 172.0 138.033096 12.0 139.039993 13.0 143.035095 11.0 149.024002 78.0 151.040604 95.0 159.045197 15.0 161.025101 15.0 161.046402 74.0 161.061905 53.0 162.033707 18.0 164.011993 17.0 165.018707 38.0 167.035599 14.0 175.040207 33.0 179.034302 71.0 179.055405 51.0 187.039795 44.0 188.048401 17.0 203.071594 131.0 205.050995 104.0 221.066803 45.0 221.085602 15.0 245.0811 208.0 247.062195 12.0 271.06131 11.0 289.071899 999.0 289.12851 46.0 451.129089 55.0 451.183685 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346770 PEPMASS=653.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 312.2329 Da; putative annotation: (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346770 SCANS=25231 59.012402 38.0 59.147999 14.0 59.9473 15.0 71.012497 79.0 73.027802 94.0 80.963997 18.0 89.053497 16.0 92.661797 39.0 97.028198 24.0 99.043297 35.0 101.023499 293.0 113.023102 102.0 125.023804 70.0 131.593399 17.0 138.701004 16.0 161.044907 151.0 169.976807 19.0 171.1026 103.0 181.123199 28.0 199.134201 37.0 229.145004 204.0 253.144302 23.0 329.235504 999.0 371.244385 86.0 431.26239 32.0 533.301208 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346771 PEPMASS=493.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 324.1055 Da; putative annotation: Melibiose; putative formula: C12H20O10)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346771 SCANS=25232 59.012402 535.0 61.619499 319.0 71.012398 579.0 77.587997 335.0 113.022797 887.0 123.043503 575.0 151.037796 999.0 211.4729 348.0 475.145386 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346772 PEPMASS=903.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 722.3545 Da; putative annotation: N/A; putative formula: C34H58O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346772 SCANS=25233 71.012604 222.0 72.709702 140.0 75.685204 123.0 83.012802 140.0 89.0233 431.0 97.006897 268.0 101.023399 571.0 118.7668 134.0 119.033897 247.0 143.034393 159.0 163.060501 298.0 191.740997 126.0 204.098694 142.0 205.071899 168.0 231.2509 145.0 293.167694 133.0 651.343018 307.0 772.469482 145.0 787.295227 174.0 797.398682 999.0 857.427979 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346773 PEPMASS=1823.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 1076.4355 Da; putative annotation: N/A; putative formula: C49H69N6O19P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346773 SCANS=25234 71.012802 47.0 87.012497 56.0 89.026703 68.0 97.029999 51.0 99.0103 101.0 99.0457 999.0 101.025002 187.0 113.024002 96.0 119.037102 109.0 125.026901 146.0 131.036194 131.0 137.028702 49.0 141.054199 148.0 143.036407 229.0 161.044907 331.0 167.032898 73.0 179.054596 433.0 185.044006 52.0 203.055099 164.0 221.067902 221.0 243.091797 56.0 249.0672 45.0 263.07309 157.0 305.097504 133.0 306.096497 58.0 323.096985 187.0 324.096008 47.0 405.139313 66.0 449.140106 75.0 467.138092 238.0 468.156403 51.0 485.150909 174.0 531.187683 47.0 549.20813 56.0 567.197021 85.0 611.182983 171.0 629.189819 176.0 647.200806 166.0 649.239319 53.0 711.233826 377.0 712.245911 167.0 729.249084 371.0 730.254395 99.0 811.29303 684.0 812.291077 188.0 813.30957 79.0 829.303223 134.0 911.33728 880.0 912.341675 306.0 913.363892 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346774 PEPMASS=1265.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 922.3514 Da; putative annotation: N/A; putative formula: C48H50N12O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E12_RE12_01_3182:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346774 SCANS=25235 109.030998 13.0 193.087601 61.0 201.090195 15.0 219.066696 25.0 227.073395 16.0 243.101807 25.0 281.150696 12.0 283.029388 16.0 284.042389 11.0 297.040894 36.0 299.130096 336.0 299.162811 161.0 300.135712 52.0 300.172791 13.0 309.039093 92.0 311.132294 20.0 343.15509 777.0 344.162994 105.0 352.097107 30.0 421.166687 999.0 422.170807 167.0 423.181 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346775 PEPMASS=242.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 80.1205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346775 SCANS=25236 79.958099 65.0 125.023003 16.0 132.042694 33.0 134.061401 76.0 147.031494 689.0 160.039505 138.0 162.039902 18.0 162.056396 999.0 181.155106 39.0 224.103394 65.0 225.151001 33.0 242.014099 45.0 242.026596 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346776 PEPMASS=579.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 427.2594 Da; putative annotation: N/A; putative formula: C24H29N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_08:scan:43729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346776 SCANS=25237 363.125092 269.0 444.268188 305.0 489.666901 318.0 490.053711 54.0 506.340912 224.0 533.318176 305.0 533.321899 363.0 534.246887 703.0 534.327698 999.0 534.338684 385.0 535.253601 63.0 537.494385 367.0 561.326782 726.0 562.328491 403.0 579.295593 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346777 PEPMASS=1203.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1054.5633 Da; putative annotation: N/A; putative formula: C50H78N12O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8434:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346777 SCANS=25238 83.012001 21.0 85.029198 117.0 89.021103 90.0 95.014 42.0 99.043297 345.0 100.036797 38.0 101.024101 170.0 113.021698 362.0 119.034798 103.0 125.020798 28.0 131.033493 426.0 143.036804 27.0 149.042694 96.0 153.017303 29.0 161.045105 33.0 167.0233 45.0 168.056198 21.0 175.0177 20.0 178.166 30.0 191.055099 645.0 219.045807 21.0 223.092804 24.0 233.070694 24.0 247.076996 25.0 268.055115 24.0 271.128113 20.0 275.077911 20.0 279.225189 24.0 369.295288 21.0 411.348785 27.0 487.321594 28.0 552.374023 23.0 565.028076 35.0 566.642212 40.0 569.390503 29.0 570.392273 25.0 571.384277 45.0 573.389771 23.0 580.641724 26.0 703.95752 21.0 704.289429 23.0 805.980713 34.0 933.107422 21.0 1023.522095 36.0 1023.575012 42.0 1025.592285 19.0 1201.553345 64.0 1202.588989 30.0 1203.583374 999.0 1203.70874 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346778 PEPMASS=985.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 644.3343 Da; putative annotation: N/A; putative formula: C44H44N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346778 SCANS=25239 73.029999 173.0 89.0242 468.0 101.020599 193.0 113.023201 873.0 125.0242 437.0 129.019394 164.0 131.034103 307.0 132.038696 343.0 139.113098 177.0 156.066803 225.0 161.045593 228.0 173.040802 141.0 179.053604 490.0 182.576996 114.0 183.101303 989.0 191.054306 375.0 205.066299 167.0 209.047501 177.0 235.081497 166.0 246.066803 186.0 247.429001 109.0 263.079712 999.0 275.077301 110.0 287.081512 167.0 323.103699 617.0 337.114899 195.0 377.117798 216.0 420.15741 163.0 429.176086 145.0 476.517487 302.0 539.16217 257.0 563.142395 163.0 563.184875 116.0 581.192871 307.0 599.192871 125.0 631.096497 118.0 746.849976 177.0 760.42981 134.0 760.471924 178.0 892.50708 462.0 922.515686 110.0 941.401306 104.0 954.505798 113.0 961.913879 169.0 962.426514 157.0 962.94812 159.0 974.481873 122.0 984.007019 184.0 984.513977 144.0 985.004395 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346779 PEPMASS=759.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 566.1512 Da; putative annotation: N/A; putative formula: C32H26N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346779 SCANS=25240 59.014 79.0 69.035004 51.0 71.014198 57.0 72.993698 28.0 73.029701 238.0 80.827003 12.0 83.014397 25.0 85.0298 356.0 87.003799 16.0 87.009102 999.0 95.014297 51.0 96.9608 44.0 97.029701 122.0 98.001701 13.0 99.046402 15.0 101.025101 49.0 103.040398 151.0 111.009399 28.0 113.024902 341.0 115.004402 147.0 115.040802 15.0 125.025497 16.0 129.019897 51.0 131.035599 98.0 133.549805 14.0 139.004196 16.0 157.014694 208.0 173.046295 55.0 175.005493 26.0 175.0103 13.0 175.025497 738.0 175.045303 19.0 217.036301 312.0 258.190094 12.0 357.219604 12.0 361.078308 53.0 379.085907 20.0 477.095398 23.0 537.112915 130.0 555.120728 57.0 597.128174 77.0 741.175415 68.0 759.185425 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346780 PEPMASS=375.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 210.0672 Da; putative annotation: N/A; putative formula: C8H11N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346780 SCANS=25241 59.012901 15.0 71.0131 11.0 75.008102 87.0 78.958397 13.0 85.028999 18.0 87.008301 20.0 89.023903 22.0 96.045097 11.0 96.9692 16.0 99.0084 13.0 101.024101 20.0 105.019096 17.0 110.9851 60.0 116.071602 15.0 129.019196 59.0 135.0298 43.0 147.029694 26.0 165.040298 999.0 166.043503 65.0 179.056 20.0 185.021896 192.0 191.056 93.0 192.059296 13.0 194.993301 14.0 195.050797 73.0 209.066605 11.0 341.108795 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346781 PEPMASS=246.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC1p:scan:3490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346781 SCANS=25242 59.012402 94.0 61.9837 15.0 61.9869 432.0 62.0033 11.0 78.957397 12.0 116.048897 11.0 142.012894 12.0 142.065094 971.0 143.068497 40.0 158.059799 66.0 162.837708 59.0 164.834702 12.0 181.991898 52.0 186.055298 685.0 186.069794 14.0 186.119507 11.0 187.058502 21.0 199.901001 143.0 203.128403 39.0 203.977005 15.0 204.065994 999.0 204.080902 22.0 204.164001 12.0 205.069794 66.0 245.139008 11.0 245.753693 11.0 245.894897 237.0 246.076508 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346782 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 316.1315 Da; putative annotation: N/A; putative formula: C11H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346782 SCANS=25243 57.0336 241.0 59.012901 613.0 71.012703 413.0 72.992104 656.0 73.028503 922.0 75.007599 357.0 81.033699 194.0 83.012604 226.0 83.049004 220.0 85.028397 340.0 87.007698 599.0 95.049202 256.0 97.028297 406.0 99.0075 330.0 99.043999 323.0 101.023201 278.0 109.028397 202.0 111.007698 195.0 111.0439 333.0 113.023399 279.0 115.038803 221.0 116.927299 327.0 121.064903 188.0 123.044502 261.0 125.023102 255.0 125.059601 181.0 135.044205 225.0 137.059601 389.0 149.059998 200.0 151.075699 304.0 153.054993 244.0 161.060303 220.0 161.096405 202.0 163.075394 212.0 165.054794 226.0 175.075806 266.0 179.070297 227.0 203.070801 202.0 219.337204 177.0 219.362701 653.0 229.123993 176.0 255.136993 200.0 283.097198 198.0 299.128815 236.0 315.125092 262.0 331.154114 183.0 343.116486 180.0 343.157501 186.0 451.193512 187.0 495.194214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346783 PEPMASS=261.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXY-TRYPTOPHAN (delta mass: 42.0065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0048_MX746106_negBA_24-024:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346783 SCANS=25244 41.997101 62.0 46.993999 15.0 59.014801 65.0 72.043999 81.0 73.8041 18.0 74.022499 754.0 98.020897 210.0 116.032997 542.0 132.041702 999.0 144.042999 229.0 219.072098 220.0 261.090088 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346784 PEPMASS=529.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 350.1212 Da; putative annotation: N/A; putative formula: C14H22O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346784 SCANS=25245 59.012699 39.0 71.0112 69.0 71.011803 128.0 71.012398 179.0 71.012901 152.0 71.013496 92.0 89.020699 44.0 89.0215 130.0 89.022301 221.0 89.023102 283.0 89.023903 216.0 89.024696 125.0 89.025497 40.0 101.023003 46.0 101.023903 39.0 113.019501 109.0 113.020599 363.0 113.021698 688.0 113.022903 999.0 113.024002 899.0 113.0252 554.0 113.026299 237.0 113.027397 64.0 119.031898 54.0 119.033096 86.0 119.034302 92.0 119.035599 60.0 143.031097 42.0 143.032806 69.0 143.034393 74.0 143.035995 49.0 161.037994 75.0 161.039993 266.0 161.041901 530.0 161.043793 800.0 161.045807 763.0 161.047699 483.0 161.049698 223.0 161.051605 63.0 179.050095 103.0 179.052399 197.0 179.054703 286.0 179.057007 256.0 179.059204 157.0 179.061493 67.0 483.153595 53.0 483.163605 89.0 483.173706 104.0 483.183807 74.0 483.193909 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346785 PEPMASS=345.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 171.0543 Da; putative annotation: N/A; putative formula: C8H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346785 SCANS=25246 59.012402 20.0 80.963799 108.0 88.0392 11.0 92.658096 17.0 92.663399 11.0 114.956703 14.0 116.070702 16.0 130.085693 17.0 147.272797 11.0 167.747803 10.0 171.102005 12.0 174.039993 23.0 174.055405 999.0 187.108505 13.0 194.632599 12.0 206.964798 10.0 245.129105 13.0 273.124695 37.0 300.184204 54.0 301.120392 474.0 317.11441 40.0 327.181091 14.0 345.109711 433.0 345.192505 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346786 PEPMASS=1059.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 898.4571 Da; putative annotation: N/A; putative formula: C59H58N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346786 SCANS=25247 83.012802 150.0 85.028603 298.0 87.008102 163.0 89.0233 872.0 97.028801 149.0 101.023598 845.0 107.493103 152.0 113.023598 999.0 116.927498 262.0 124.0158 344.0 125.023201 210.0 161.0448 750.0 167.639801 147.0 225.123093 288.0 283.097107 147.0 421.832794 161.0 437.252197 167.0 450.894592 154.0 690.508911 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346787 PEPMASS=371.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 208.219 Da; putative annotation: N/A; putative formula: C15H28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_8b_NEG:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346787 SCANS=25248 57.033501 23.0 59.012798 134.0 71.012604 40.0 72.992104 13.0 73.028297 45.0 78.9179 116.0 78.957901 33.0 79.956299 35.0 80.915703 77.0 80.963898 35.0 81.0336 143.0 83.049202 999.0 83.054001 14.0 87.007401 18.0 96.959 55.0 101.059601 117.0 127.038902 43.0 129.017105 16.0 139.112793 16.0 145.049698 285.0 199.005997 18.0 209.191498 15.0 216.987503 26.0 225.137604 21.0 241.181396 25.0 243.196198 407.0 254.986298 25.0 266.985687 129.0 267.231598 16.0 283.227509 45.0 286.992004 37.0 290.986908 47.0 295.065887 18.0 297.204193 15.0 297.2435 276.0 302.987305 14.0 304.98291 113.0 309.241608 27.0 309.279297 73.0 310.992096 20.0 311.170013 13.0 311.218292 23.0 311.259094 406.0 327.194305 16.0 353.230804 26.0 370.976105 40.0 371.142914 27.0 371.187714 197.0 371.242004 181.0 371.280609 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346788 PEPMASS=799.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 296.2393 Da; putative annotation: N/A; putative formula: C16H32N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:10785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346788 SCANS=25249 101.026901 43.0 215.135101 12.0 313.239807 274.0 319.222595 14.0 355.25061 262.0 385.263611 63.0 415.270996 218.0 421.265289 24.0 475.29129 426.0 517.302917 293.0 559.319275 37.0 577.311218 29.0 577.332275 113.0 637.32959 80.0 637.354675 251.0 637.399292 40.0 679.361023 349.0 721.348328 11.0 721.365784 249.0 739.34613 21.0 739.38623 220.0 739.420288 11.0 799.414978 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346789 PEPMASS=1343.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 961.6971 Da; putative annotation: N/A; putative formula: C54H95N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346789 SCANS=25250 94.028503 75.0 95.012398 39.0 97.028198 126.0 101.023102 439.0 107.942497 35.0 108.044403 41.0 112.039001 132.0 113.023003 356.0 119.033501 114.0 124.767799 37.0 131.033798 95.0 136.039001 86.0 142.0495 46.0 143.033798 165.0 151.454605 42.0 151.904007 45.0 154.049606 999.0 161.044296 408.0 162.863098 36.0 166.049698 80.0 179.054703 421.0 202.070602 51.0 215.930496 82.0 215.941696 83.0 221.065506 150.0 262.320007 35.0 309.314392 237.0 349.790314 38.0 350.234406 53.0 355.320007 142.0 378.266205 50.0 410.362091 724.0 411.365997 51.0 424.143494 89.0 494.475586 39.0 577.080078 43.0 654.601074 82.0 736.871582 43.0 798.641296 96.0 897.752625 49.0 978.707825 610.0 979.708679 171.0 1115.751099 59.0 1343.832153 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346790 PEPMASS=317.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 106.0425 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346790 SCANS=25251 57.034401 314.0 59.013802 641.0 69.034698 124.0 71.013901 236.0 71.050301 158.0 72.993202 458.0 73.029602 458.0 75.008797 186.0 78.959297 376.0 79.957603 603.0 80.965401 999.0 83.013901 166.0 83.050301 183.0 85.029701 391.0 87.009003 848.0 95.050499 182.0 96.960197 124.0 96.970001 144.0 97.029602 273.0 97.066101 142.0 99.008797 165.0 99.045403 303.0 101.024498 191.0 107.050499 152.0 109.066002 246.0 111.009003 145.0 111.045303 252.0 113.024696 176.0 115.040199 143.0 123.045403 200.0 123.081802 145.0 125.024597 184.0 125.060997 262.0 127.040398 135.0 135.081696 142.0 137.061096 148.0 139.040497 161.0 139.077103 140.0 143.035202 140.0 151.076706 140.0 153.056107 148.0 153.092102 171.0 167.108093 159.0 211.097794 133.0 229.087296 198.0 229.098602 194.0 255.114594 177.0 271.118896 169.0 317.070496 367.0 317.121399 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346791 PEPMASS=507.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 164.1244 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_15:scan:32583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346791 SCANS=25252 180.046906 647.0 343.173401 887.0 418.258301 508.0 446.296387 586.0 447.230011 603.0 447.233398 614.0 448.248596 61.0 461.285889 832.0 461.289307 670.0 461.289307 753.0 461.289307 999.0 462.286194 474.0 462.504913 89.0 465.588593 290.0 468.806396 536.0 489.262512 798.0 489.28009 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346792 PEPMASS=213.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 47.9759 Da; putative annotation: N/A; putative formula: HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-4d-2_IR002__165:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346792 SCANS=25253 50.916 45.0 57.032799 120.0 59.012199 89.0 68.996201 59.0 71.012199 143.0 73.258301 59.0 83.011902 71.0 85.027802 95.0 111.007004 266.0 129.018005 716.0 147.028198 812.0 177.039505 999.0 213.016907 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346793 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 173.048 Da; putative annotation: N/A; putative formula: C3H7N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_74NEG:scan:3358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346793 SCANS=25254 50.177101 73.0 56.695499 88.0 71.013802 104.0 75.009003 124.0 81.122803 77.0 85.029701 496.0 87.009003 140.0 91.912399 191.0 95.013901 329.0 99.008904 306.0 112.054398 75.0 113.024902 999.0 117.019699 113.0 129.020203 105.0 135.902298 195.0 147.033096 514.0 148.765198 78.0 148.773697 144.0 148.782104 153.0 148.799805 150.0 148.807907 118.0 148.817093 139.0 162.056198 353.0 173.474197 128.0 194.053604 83.0 196.999695 86.0 198.101105 76.0 201.296005 74.0 202.546295 73.0 334.930206 89.0 338.089813 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346794 PEPMASS=205.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:5797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346794 SCANS=25255 44.9944 214.0 57.025501 250.0 58.836399 214.0 59.012299 999.0 59.167801 214.0 59.390701 214.0 81.025398 214.0 83.050598 250.0 84.0075 214.0 85.025597 500.0 87.006798 214.0 92.023201 214.0 97.0653 250.0 101.019096 214.0 106.024902 214.0 113.055 214.0 120.989899 214.0 129.015106 214.0 143.075104 214.0 161.065506 214.0 175.0233 214.0 177.087601 214.0 187.040497 214.0 205.046906 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346795 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346795 SCANS=25256 57.033699 125.0 59.012798 319.0 69.0336 135.0 71.012802 195.0 72.991997 371.0 73.028397 292.0 75.007698 290.0 81.033501 102.0 83.012604 85.0 83.0495 122.0 85.028503 311.0 87.007698 334.0 87.044098 182.0 95.049103 163.0 97.028397 176.0 99.0075 96.0 99.044403 249.0 101.0233 147.0 109.065002 130.0 111.044296 203.0 113.023598 150.0 113.059799 90.0 115.039299 114.0 121.065201 137.0 123.044296 143.0 125.023598 127.0 125.060097 139.0 127.039398 145.0 129.054794 113.0 137.060394 137.0 139.039093 81.0 151.075699 215.0 153.054703 156.0 165.055206 108.0 165.091797 125.0 167.071396 128.0 177.091995 152.0 179.070602 135.0 179.107101 107.0 191.106903 81.0 193.087204 95.0 221.039001 175.0 283.118011 113.0 315.141113 105.0 323.117798 211.0 327.1073 111.0 341.123413 155.0 359.093994 117.0 359.131195 999.0 359.172699 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346796 PEPMASS=305.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Asp (delta mass: 25.9809 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346796 SCANS=25257 53.762798 10.0 59.014099 12.0 71.014099 158.0 87.078903 11.0 88.040703 590.0 93.411598 10.0 98.025299 17.0 101.255302 11.0 110.025597 13.0 114.020103 55.0 114.995697 10.0 115.004204 500.0 128.051804 17.0 130.066498 17.0 132.030899 500.0 132.045105 32.0 144.045807 68.0 146.061905 503.0 146.962296 17.0 158.978897 17.0 162.056793 16.0 171.057297 89.0 172.041306 253.0 174.957306 39.0 189.045303 23.0 189.067795 999.0 190.051895 214.0 199.088501 44.0 243.078796 29.0 261.089294 227.0 276.969208 15.0 286.884491 15.0 286.919006 21.0 287.067993 28.0 305.03479 23.0 305.07901 483.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346797 PEPMASS=455.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 117.9421 Da; putative annotation: N/A; putative formula: H-2N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P4_A12_368:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346797 SCANS=25258 56.841599 248.0 61.6689 283.0 66.963799 239.0 88.574799 253.0 99.926201 264.0 115.9207 926.0 116.928497 999.0 121.511703 261.0 164.895203 634.0 177.995499 293.0 257.520111 348.0 337.203308 307.0 373.079407 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346798 PEPMASS=245.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 52.0312 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346798 SCANS=25259 57.034 300.0 59.012901 352.0 69.033897 211.0 71.013 185.0 72.992203 344.0 73.028702 334.0 83.049202 176.0 85.065201 231.0 87.007301 231.0 87.043999 782.0 95.048897 249.0 97.0289 171.0 111.079903 416.0 111.801598 167.0 113.023102 235.0 121.0625 200.0 133.028503 439.0 139.074905 999.0 141.054993 201.0 157.086197 285.0 169.818695 185.0 221.496796 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346799 PEPMASS=1612.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1433.7873 Da; putative annotation: N/A; putative formula: C80H107N9O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346799 SCANS=25260 71.013802 36.0 83.014397 29.0 85.0299 56.0 89.024399 84.0 95.013298 23.0 98.031303 20.0 99.0084 24.0 99.045403 335.0 101.024803 338.0 111.0494 32.0 113.025002 340.0 119.034599 177.0 125.024399 187.0 126.027298 24.0 129.019196 20.0 131.034302 45.0 143.034393 106.0 149.045807 28.0 159.029404 56.0 161.045197 528.0 162.043198 32.0 167.033295 27.0 173.045898 31.0 179.056198 260.0 203.055496 24.0 221.066895 85.0 222.070007 18.0 233.060806 26.0 235.081406 48.0 245.066406 56.0 263.080109 62.0 264.080505 21.0 305.09021 43.0 323.1008 130.0 501.433594 18.0 511.071411 20.0 637.39917 19.0 881.480591 48.0 882.481079 41.0 943.49469 176.0 944.50293 131.0 945.521118 20.0 961.492981 67.0 962.500183 34.0 1043.544189 999.0 1044.548706 546.0 1045.542603 161.0 1046.549561 33.0 1089.554199 106.0 1090.550537 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346800 PEPMASS=1249.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 1058.5589 Da; putative annotation: N/A; putative formula: C57H74N10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E11_GE11_01_8434:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346800 SCANS=25261 71.015404 86.0 85.027901 40.0 86.002899 25.0 89.025002 65.0 95.012802 42.0 96.957298 37.0 99.042603 176.0 101.022697 69.0 105.031601 34.0 112.011703 96.0 113.022499 125.0 116.9263 54.0 119.034798 38.0 125.022003 44.0 131.031403 263.0 139.032196 44.0 143.035995 33.0 145.052597 37.0 147.041107 48.0 149.045502 54.0 151.041 69.0 155.0289 24.0 190.130402 37.0 191.054596 801.0 205.069199 27.0 233.065201 151.0 247.030701 28.0 277.075287 24.0 289.993591 25.0 293.084686 40.0 305.174591 30.0 412.137085 53.0 465.278687 26.0 529.010498 27.0 561.288513 25.0 569.384216 99.0 571.401672 89.0 628.406311 28.0 647.388428 55.0 772.446228 24.0 873.468872 27.0 1023.522705 108.0 1203.578857 999.0 1204.578613 412.0 1205.580811 59.0 1245.621704 38.0 1245.692627 41.0 1246.605225 47.0 1247.598145 96.0 1248.580566 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346801 PEPMASS=567.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 210.1058 Da; putative annotation: N/A; putative formula: C8H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346801 SCANS=25262 54.752499 216.0 59.013 772.0 63.7244 221.0 71.012802 289.0 72.992302 999.0 73.028503 614.0 75.007896 519.0 78.917999 297.0 85.0289 397.0 87.007698 442.0 87.044502 287.0 97.028297 453.0 99.008003 512.0 99.044098 441.0 101.023598 375.0 103.003403 237.0 107.049004 264.0 109.028099 413.0 111.044601 411.0 113.023499 265.0 113.060402 262.0 115.920097 314.0 116.928001 499.0 123.044098 429.0 125.023102 324.0 125.872498 355.0 127.039597 246.0 136.404694 262.0 137.060501 326.0 140.044098 300.0 160.841293 231.0 164.479004 236.0 165.054901 290.0 219.679794 251.0 225.763306 579.0 227.108093 255.0 567.20697 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346802 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 316.1314 Da; putative annotation: N/A; putative formula: C18H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346802 SCANS=25263 57.033501 289.0 59.012901 435.0 69.033401 160.0 71.012901 232.0 72.992104 636.0 73.028603 999.0 75.007896 355.0 81.033401 191.0 83.012703 265.0 85.028503 245.0 87.007599 396.0 87.044098 214.0 93.033501 167.0 95.049103 252.0 97.028297 405.0 99.007797 330.0 99.043999 254.0 101.023399 279.0 107.049202 172.0 111.007599 220.0 111.044296 299.0 113.023003 258.0 113.060402 158.0 115.0392 161.0 115.919899 162.0 116.927696 312.0 121.064903 260.0 123.044502 315.0 125.023399 275.0 125.060204 169.0 127.039101 187.0 135.044296 169.0 137.059692 248.0 139.039307 231.0 149.059998 212.0 151.039398 183.0 151.0755 179.0 153.054901 198.0 163.076004 244.0 165.054703 247.0 177.091507 185.0 179.070496 190.0 187.0755 195.0 191.070404 202.0 205.086502 189.0 207.065399 174.0 229.087402 183.0 315.123108 218.0 479.153992 187.0 511.185486 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346803 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 26.0158 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep1:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346803 SCANS=25264 59.013802 116.0 69.0345 90.0 71.013802 256.0 72.992996 148.0 73.029503 211.0 75.008698 63.0 78.959 724.0 80.965103 143.0 83.013802 92.0 85.029404 287.0 87.008698 722.0 89.0243 143.0 96.969498 390.0 97.029404 100.0 99.008698 96.0 99.044998 71.0 101.024399 123.0 109.029503 75.0 111.008698 135.0 111.045097 63.0 113.0243 132.0 114.056 79.0 115.0037 62.0 127.040001 92.0 129.019302 178.0 139.039993 94.0 141.019196 76.0 143.034805 62.0 153.055603 71.0 155.034805 63.0 201.070908 384.0 202.078796 929.0 203.056 505.0 203.081406 102.0 203.087097 139.0 205.066406 147.0 205.098206 86.0 217.029495 76.0 247.040298 68.0 249.056 455.0 249.087906 175.0 249.124496 57.0 261.019592 89.0 261.06131 150.0 293.0336 81.0 293.045685 999.0 293.078796 821.0 293.087799 617.0 293.114014 215.0 293.124115 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346804 PEPMASS=617.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 436.2319 Da; putative annotation: N/A; putative formula: C31H33P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_2:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346804 SCANS=25265 54.328201 16.0 55.018002 63.0 57.0336 21.0 59.012798 225.0 61.0284 98.0 65.119301 15.0 71.012703 90.0 72.991997 236.0 75.007698 243.0 75.044098 109.0 75.173302 17.0 76.1064 18.0 78.281799 17.0 80.964203 20.0 85.028702 25.0 87.007797 32.0 91.897797 18.0 93.0336 19.0 95.013496 20.0 96.959801 18.0 97.028503 39.0 98.000099 77.0 99.007698 719.0 99.0439 19.0 101.023399 576.0 105.054802 165.0 113.023598 23.0 115.002998 31.0 119.033997 744.0 125.023804 21.0 163.044601 28.0 163.047104 18.0 163.060501 999.0 163.076202 43.0 164.063904 32.0 207.087097 450.0 208.0905 27.0 219.426407 42.0 219.452698 43.0 251.114807 28.0 255.031006 21.0 303.163605 19.0 365.183685 52.0 409.164886 188.0 409.922913 18.0 453.196594 227.0 454.202209 47.0 515.271423 60.0 559.296387 76.0 617.306702 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346805 PEPMASS=432.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 280.0401 Da; putative annotation: N/A; putative formula: C15H9N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC02:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346805 SCANS=25266 272.544189 87.0 279.024109 624.0 342.100006 706.0 342.108887 567.0 342.111786 309.0 342.111786 315.0 342.111786 584.0 342.114685 999.0 344.682098 163.0 359.106598 918.0 359.609497 204.0 370.103607 223.0 386.096588 736.0 386.102814 806.0 386.536896 71.0 386.883698 76.0 387.099304 141.0 387.102509 766.0 414.09671 676.0 414.099915 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346806 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 522.1363 Da; putative annotation: N/A; putative formula: C18H27N4O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC63:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346806 SCANS=25267 61.141701 114.0 71.012199 255.0 74.7687 105.0 89.022697 599.0 91.903198 999.0 91.9095 229.0 101.022797 255.0 106.977997 106.0 113.023102 224.0 119.033798 113.0 119.697197 108.0 142.169006 115.0 145.155701 127.0 159.662003 113.0 221.065506 502.0 249.060593 571.0 253.492401 115.0 323.098694 619.0 337.918304 142.0 337.964294 140.0 386.556793 126.0 827.259827 214.0 863.239685 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346807 PEPMASS=985.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 806.3388 Da; putative annotation: N/A; putative formula: C42H46N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346807 SCANS=25268 71.0131 578.0 74.894501 96.0 83.013199 100.0 85.028801 224.0 87.008202 179.0 87.702797 103.0 89.023697 320.0 97.0289 128.0 99.008102 95.0 101.023804 594.0 104.817398 94.0 113.023598 771.0 116.683601 100.0 116.928101 128.0 119.034103 104.0 124.015999 222.0 125.023804 344.0 127.191002 102.0 137.024094 98.0 141.016296 584.0 143.035004 225.0 153.016403 178.0 161.045502 219.0 234.601593 98.0 243.048996 233.0 335.015503 101.0 336.307098 124.0 489.286713 176.0 507.199707 131.0 524.802979 109.0 575.323181 261.0 611.345581 527.0 629.354614 124.0 633.328308 212.0 638.885315 111.0 651.33783 299.0 655.493103 142.0 727.530396 96.0 755.386719 295.0 773.398682 999.0 795.378784 270.0 813.389709 418.0 815.409729 957.0 837.383118 113.0 855.398071 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346808 PEPMASS=603.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Blood Group B Trisaccharide (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346808 SCANS=25269 51.753502 104.0 56.788898 104.0 59.012798 168.0 63.165298 103.0 68.2164 100.0 68.6782 102.0 71.012703 342.0 72.992104 902.0 80.751297 106.0 83.260696 99.0 84.752098 100.0 85.028397 244.0 89.023201 320.0 97.644897 95.0 97.755699 99.0 99.007599 390.0 104.601303 96.0 106.992104 113.0 111.134201 98.0 113.0233 917.0 122.806297 109.0 127.039001 396.0 133.013 244.0 139.002502 134.0 143.624405 121.0 143.648407 105.0 145.049805 664.0 147.362396 117.0 166.016296 108.0 173.044403 291.0 175.024399 123.0 217.054398 224.0 217.065994 123.0 303.503906 261.0 319.102203 105.0 338.559296 118.0 453.124603 681.0 471.1362 626.0 507.134094 140.0 513.145203 999.0 525.145325 838.0 543.156128 873.0 551.070923 107.0 603.176697 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346809 PEPMASS=860.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 681.5497 Da; putative annotation: N/A; putative formula: C32H67N13O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:4207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346809 SCANS=25270 78.958 333.0 89.0233 878.0 101.0233 648.0 112.1996 218.0 113.0233 339.0 143.033401 210.0 152.994705 862.0 161.044601 221.0 241.0112 349.0 281.248901 208.0 283.266815 232.0 293.379395 191.0 305.047791 664.0 309.281189 999.0 536.504822 430.0 665.498779 269.0 730.359985 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346810 PEPMASS=457.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 278.1521 Da; putative annotation: N/A; putative formula: C11H19N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346810 SCANS=25271 69.594398 41.0 71.0131 239.0 85.0289 55.0 89.023598 339.0 101.023697 216.0 113.0233 122.0 113.766403 45.0 119.0345 114.0 127.076897 46.0 137.1978 41.0 138.561493 44.0 161.044998 77.0 173.546204 649.0 179.054794 228.0 223.123093 46.0 411.201691 149.0 457.206696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346811 PEPMASS=355.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 166.027 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:11_CA_FE:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346811 SCANS=25272 54.9384 70.0 66.113602 71.0 86.788902 68.0 88.084396 68.0 107.219002 70.0 109.028397 92.0 133.190506 81.0 136.013702 79.0 137.023407 384.0 161.0242 149.0 187.039902 131.0 189.018707 586.0 224.949402 182.0 279.217102 76.0 283.057007 80.0 293.046112 101.0 311.056702 999.0 355.044098 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346812 PEPMASS=274.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyhippuric acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346812 SCANS=25273 74.0243 58.0 93.033997 460.0 96.959198 14.0 100.003403 451.0 132.044495 13.0 150.055206 742.0 153.980804 14.0 173.470901 27.0 194.044907 999.0 230.011597 61.0 273.607605 25.0 274.001587 511.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346813 PEPMASS=331.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 18.0168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346813 SCANS=25274 87.0578 75.0 109.016403 42.0 124.043701 225.0 127.047501 182.0 131.085297 139.0 145.098694 291.0 151.053207 50.0 181.096207 217.0 184.074005 109.0 216.1362 356.0 225.087097 726.0 313.131714 214.0 313.145599 999.0 331.069885 147.0 331.159302 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346814 PEPMASS=882.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 623.5086 Da; putative annotation: N/A; putative formula: C33H65N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_33_HILICneg:scan:7928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346814 SCANS=25275 78.959198 768.0 96.969803 258.0 98.285698 142.0 98.398201 91.0 152.996201 443.0 223.001602 175.0 241.012299 999.0 242.013901 76.0 259.02359 102.0 259.244385 84.0 281.248993 735.0 282.252411 373.0 283.264587 752.0 297.037109 55.0 303.233704 653.0 304.237213 200.0 315.049194 60.0 417.242615 60.0 418.250397 32.0 419.259491 49.0 579.292114 67.0 580.298584 56.0 581.309326 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346815 PEPMASS=204.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 41.0267 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346815 SCANS=25276 58.028099 123.0 58.0285 368.0 58.0289 648.0 58.0294 853.0 58.0298 660.0 58.030201 371.0 59.012501 288.0 59.012901 473.0 59.013401 513.0 59.013802 338.0 59.014198 165.0 71.013496 146.0 71.014099 124.0 73.028702 165.0 73.029297 190.0 73.0299 160.0 96.044601 124.0 96.045502 148.0 98.060097 151.0 98.061096 170.0 98.061996 141.0 100.0392 133.0 100.0401 180.0 100.0411 167.0 114.055496 167.0 114.056602 174.0 114.0578 126.0 114.936203 130.0 114.937401 138.0 123.899696 140.0 123.9011 190.0 123.902397 189.0 123.903702 136.0 126.055496 166.0 126.0569 161.0 138.054306 167.0 138.055801 210.0 138.057297 182.0 162.076096 158.0 162.078094 165.0 186.072998 123.0 186.075394 207.0 186.077896 227.0 186.080307 167.0 204.080093 175.0 204.082901 489.0 204.085602 826.0 204.088394 999.0 204.091202 721.0 204.093903 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346816 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 11.999 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346816 SCANS=25277 66.037003 87.0 80.050003 168.0 92.049599 95.0 105.057999 18.0 106.064301 18.0 107.0382 158.0 108.045601 345.0 121.0271 20.0 121.052002 286.0 122.032799 89.0 122.037598 40.0 122.060898 578.0 134.060806 145.0 136.040894 21.0 148.073395 44.0 148.113403 240.0 150.055801 406.0 150.089005 22.0 152.068893 22.0 161.052094 91.0 163.063004 23.0 164.070404 999.0 176.070206 478.0 176.107697 286.0 194.026505 150.0 194.082794 375.0 194.119904 75.0 194.139893 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346817 PEPMASS=1253.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1092.7242 Da; putative annotation: N/A; putative formula: C64H96N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:4744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346817 SCANS=25278 85.028603 125.0 89.023697 345.0 94.649498 61.0 97.029099 79.0 100.039703 231.0 101.023598 392.0 113.023598 999.0 119.034599 169.0 143.034302 182.0 161.044998 317.0 179.056305 152.0 196.157806 65.0 221.065994 146.0 249.777603 69.0 305.037903 184.0 424.144989 101.0 431.030396 76.0 564.533325 155.0 705.95813 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346818 PEPMASS=1544.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 1236.7711 Da; putative annotation: N/A; putative formula: C62H112N2O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:785_SPC-WM_n:scan:3840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346818 SCANS=25279 83.012901 92.0 84.045403 76.0 84.456802 56.0 87.008003 694.0 89.023598 111.0 89.167198 64.0 109.780502 63.0 112.039803 59.0 113.023399 121.0 126.055199 99.0 142.050095 118.0 149.465607 54.0 154.050507 239.0 168.066193 71.0 170.044907 75.0 212.341003 120.0 212.365707 353.0 290.088287 999.0 305.047607 123.0 393.670288 65.0 644.464294 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346819 PEPMASS=1213.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 1032.6585 Da; putative annotation: N/A; putative formula: C59H92N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346819 SCANS=25280 59.013199 428.0 65.947098 49.0 71.013199 162.0 73.028999 209.0 85.029198 169.0 86.000603 91.0 87.008301 240.0 89.023804 111.0 91.8918 130.0 101.0243 128.0 103.039902 72.0 108.3797 50.0 115.0401 123.0 121.392403 62.0 127.039902 85.0 131.035202 295.0 143.035095 390.0 145.0504 164.0 149.134003 71.0 163.061493 287.0 169.123398 999.0 205.070801 384.0 258.542694 62.0 326.344788 63.0 438.631287 66.0 479.24939 680.0 675.07373 73.0 675.395874 466.0 1177.423462 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346820 PEPMASS=225.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 43.1044 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_48HRS_E_LIPID_053_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346820 SCANS=25281 98.031502 131.0 124.824203 219.0 140.2323 77.0 167.268707 100.0 181.181702 999.0 182.0793 255.0 183.238297 130.0 197.123398 534.0 198.286896 52.0 199.350204 332.0 207.169693 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346821 PEPMASS=281.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346821 SCANS=25282 96.960503 320.0 108.023399 56.0 122.038696 60.0 124.009598 121.0 125.024696 30.0 136.019501 142.0 148.052902 165.0 159.044998 393.0 160.052902 137.0 175.075104 430.0 219.064896 999.0 237.081604 188.0 280.176514 91.0 281.044189 182.0 281.062805 273.0 281.091492 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346822 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346822 SCANS=25283 57.033699 546.0 59.012501 999.0 71.012398 423.0 72.992104 563.0 73.028397 563.0 83.048897 473.0 85.028297 340.0 87.008003 730.0 87.043701 603.0 90.538399 321.0 97.064598 332.0 99.0448 350.0 102.9319 481.0 109.064301 339.0 118.248596 267.0 123.042702 317.0 123.080101 347.0 125.059502 359.0 135.078003 324.0 137.060501 357.0 151.074997 380.0 161.476395 293.0 163.076797 326.0 207.098602 276.0 217.123505 427.0 341.124115 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346823 PEPMASS=467.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 274.157 Da; putative annotation: N/A; putative formula: C17H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ168_neg_1:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346823 SCANS=25284 57.033501 532.0 59.012699 768.0 71.012901 410.0 71.049103 307.0 72.069603 197.0 72.992104 430.0 73.028603 515.0 78.917702 426.0 79.956299 476.0 80.915901 363.0 80.964104 354.0 83.049103 246.0 85.028397 358.0 87.007698 499.0 95.049599 223.0 96.9589 608.0 97.064301 346.0 99.044197 209.0 104.868103 204.0 111.043999 430.0 111.081001 226.0 112.984497 243.0 113.023598 371.0 113.059303 269.0 123.079498 283.0 124.623802 210.0 125.059601 350.0 126.903397 220.0 139.075302 227.0 151.075195 323.0 153.090805 227.0 165.090805 257.0 189.128403 225.0 225.187103 438.0 246.419296 198.0 261.083191 222.0 273.149689 244.0 296.794189 220.0 317.211792 225.0 335.18399 256.0 356.560303 227.0 359.730988 225.0 361.203308 496.0 379.211304 440.0 405.1875 252.0 423.197296 619.0 431.167511 346.0 449.175903 451.0 467.187897 960.0 467.22229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346824 PEPMASS=300.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 117.9641 Da; putative annotation: N/A; putative formula: C3H3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346824 SCANS=25285 51.521 71.0 59.013 225.0 59.898899 72.0 60.992599 87.0 61.3722 68.0 62.061699 74.0 62.589199 67.0 67.460197 84.0 73.2836 84.0 73.43 77.0 77.762604 69.0 79.580002 82.0 91.628304 80.0 91.999702 91.0 101.024002 129.0 103.169296 76.0 112.985497 104.0 119.254898 82.0 123.008598 200.0 125.0243 256.0 138.032196 330.0 139.039902 713.0 149.045303 557.0 164.071594 999.0 166.252701 93.0 169.014008 816.0 194.114899 87.0 232.059006 256.0 280.178497 85.0 291.4422 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346825 PEPMASS=300.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0295_2:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346825 SCANS=25286 61.8269 15.0 63.884899 15.0 67.000999 17.0 69.020401 15.0 71.012497 18.0 74.650703 15.0 75.007599 31.0 87.007202 19.0 130.086197 445.0 131.089294 37.0 135.052597 17.0 138.054504 17.0 142.684402 16.0 152.070694 268.0 157.746002 17.0 162.055099 43.0 164.070206 21.0 180.065903 223.0 181.068802 21.0 192.065903 340.0 207.025299 17.0 210.076599 999.0 210.085907 12.0 210.088501 23.0 211.079605 50.0 222.065094 20.0 222.076004 85.0 230.616699 19.0 240.087402 30.0 253.965698 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346826 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C5:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346826 SCANS=25287 57.259998 190.0 58.155899 187.0 59.0131 211.0 63.4296 202.0 71.013397 236.0 78.416801 218.0 83.050003 303.0 93.4244 275.0 95.3097 244.0 119.035202 289.0 124.709503 270.0 155.896896 260.0 189.092407 502.0 295.135101 664.0 313.147095 312.0 467.015991 261.0 475.195099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346827 PEPMASS=340.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 165.0871 Da; putative annotation: N/A; putative formula: C4H7N9O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_95NEG:scan:5005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346827 SCANS=25288 52.852798 148.0 53.287102 131.0 54.4939 150.0 56.028301 148.0 71.013901 192.0 73.2033 148.0 75.008797 238.0 80.739197 145.0 85.029701 661.0 86.033096 303.0 95.014297 288.0 96.017197 158.0 99.009102 248.0 113.025101 999.0 114.028 592.0 115.003502 159.0 117.019897 190.0 128.531204 164.0 148.053604 434.0 149.057007 637.0 163.077301 409.0 164.080505 612.0 242.786804 164.0 340.114014 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346828 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 147.0684 Da; putative annotation: 3-Phenyl-.beta.-alanine; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346828 SCANS=25289 59.012402 268.0 62.380699 62.0 69.235497 60.0 71.012299 197.0 72.991699 134.0 73.028297 72.0 75.007401 461.0 80.049103 299.0 82.397499 58.0 85.028198 224.0 85.427696 57.0 87.007202 119.0 98.001801 63.0 99.007004 155.0 113.023201 180.0 117.017998 104.0 119.037804 71.0 148.076096 74.0 152.183701 72.0 164.070602 999.0 164.1064 136.0 251.765198 70.0 260.093414 177.0 329.455505 75.0 340.102692 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346829 PEPMASS=1443.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1280.5352 Da; putative annotation: N/A; putative formula: C90H68N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C7_GC7_01_3117:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346829 SCANS=25290 85.030701 265.0 87.009598 351.0 101.024399 355.0 103.037903 241.0 109.030197 218.0 111.0439 114.0 113.0252 917.0 115.0392 116.0 119.036697 148.0 125.023804 193.0 127.040901 514.0 143.036102 505.0 145.050995 134.0 151.037994 143.0 155.032806 191.0 161.0448 253.0 163.0616 999.0 164.062897 115.0 167.033401 146.0 205.074005 183.0 229.080002 139.0 231.087494 135.0 247.080795 115.0 289.093994 150.0 689.344116 240.0 707.365784 129.0 835.406128 253.0 853.400024 208.0 859.396729 112.0 963.446106 155.0 981.468323 198.0 1005.461487 134.0 1023.455322 194.0 1065.469971 252.0 1066.481445 114.0 1107.469849 158.0 1125.48877 148.0 1167.51001 134.0 1193.502563 214.0 1235.540771 139.0 1253.491821 128.0 1253.55896 222.0 1254.553223 240.0 1295.571045 125.0 1313.573242 167.0 1337.548828 163.0 1355.585327 317.0 1356.587036 142.0 1397.598389 268.0 1398.614502 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346830 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_094:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346830 SCANS=25291 57.033401 811.0 59.012699 950.0 69.033798 196.0 71.049797 234.0 72.991898 315.0 73.028198 387.0 83.049301 192.0 85.027802 355.0 87.007103 397.0 87.044296 185.0 95.0495 213.0 97.028198 205.0 97.064499 282.0 99.043602 330.0 107.048798 219.0 109.064903 196.0 111.043503 281.0 111.080902 147.0 113.022797 147.0 113.0597 168.0 121.065002 246.0 123.043999 152.0 123.080101 231.0 125.059196 210.0 135.079605 365.0 137.059799 196.0 137.096298 233.0 139.075806 213.0 147.079605 234.0 149.095398 404.0 151.074707 211.0 161.095505 238.0 163.110703 145.0 165.126205 212.0 175.078796 185.0 175.111206 999.0 175.145004 166.0 177.091797 217.0 177.123993 161.0 191.106995 262.0 193.121994 890.0 193.1577 144.0 219.100204 432.0 219.139297 283.0 237.110397 334.0 237.154907 175.0 263.132996 162.0 281.092102 173.0 281.143707 211.0 325.131989 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346831 PEPMASS=742.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 563.5262 Da; putative annotation: N/A; putative formula: C36H69NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_13:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346831 SCANS=25292 71.012299 517.0 85.027802 52.0 89.022797 684.0 96.897598 57.0 97.297401 51.0 101.022697 714.0 109.7733 46.0 113.022797 302.0 114.660202 62.0 118.2491 49.0 119.033302 494.0 143.0327 60.0 167.085693 49.0 179.052902 60.0 212.723404 57.0 253.252808 211.0 562.517883 756.0 580.528503 339.0 742.580505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346832 PEPMASS=92.0434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 3.019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346832 SCANS=25293 58.005501 951.0 59.008999 32.0 59.013302 982.0 60.016602 38.0 60.992599 21.0 61.017601 12.0 65.039299 10.0 71.013496 330.0 72.016899 18.0 72.992798 999.0 73.996101 33.0 74.990501 12.0 75.008499 17.0 87.008698 11.0 89.024399 295.0 90.027802 14.0 91.040001 163.0 92.050697 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346833 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 314.116 Da; putative annotation: N/A; putative formula: C10H24N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346833 SCANS=25294 57.033501 254.0 59.012901 619.0 71.012802 359.0 72.991997 778.0 73.028503 986.0 75.007698 478.0 81.0336 267.0 83.0131 227.0 85.028603 320.0 87.007797 545.0 97.028198 325.0 99.007797 367.0 99.044403 301.0 101.023598 222.0 107.049301 276.0 109.028603 275.0 109.064903 214.0 111.0075 324.0 111.044296 444.0 112.984596 222.0 113.023399 267.0 115.038803 269.0 115.919899 327.0 116.927498 440.0 121.064903 279.0 123.043602 422.0 133.065704 214.0 135.044296 279.0 137.059097 414.0 139.0392 266.0 149.059692 373.0 151.0392 341.0 160.840195 215.0 161.060699 219.0 165.054504 382.0 177.091904 222.0 179.070908 216.0 215.071396 208.0 221.036804 651.0 221.062698 316.0 227.107803 239.0 229.086105 218.0 241.088196 229.0 243.102798 260.0 285.112488 215.0 297.112488 215.0 313.108093 288.0 345.129303 215.0 433.153687 263.0 509.195099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346834 PEPMASS=583.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 290.1091 Da; putative annotation: N/A; putative formula: C15H18N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:28:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346834 SCANS=25295 107.0261 19.0 109.041801 60.0 127.051903 665.0 147.0448 42.0 164.070602 21.0 229.134506 19.0 231.113098 20.0 275.104004 999.0 307.112213 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346835 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346835 SCANS=25296 57.0345 162.0 59.013699 307.0 71.014 98.0 72.993103 134.0 75.008797 648.0 78.959198 93.0 79.957397 136.0 80.965302 111.0 81.0345 70.0 83.050301 487.0 85.029602 162.0 87.008797 157.0 97.029503 93.0 99.045303 110.0 113.024803 93.0 116.928596 84.0 125.061096 166.0 127.040497 138.0 127.076302 71.0 135.081696 74.0 137.061005 111.0 137.097305 81.0 138.056305 420.0 139.059494 528.0 139.076599 96.0 145.942001 142.0 151.076706 120.0 151.113205 153.0 153.055893 111.0 153.067093 72.0 153.092102 346.0 155.107803 72.0 165.039001 232.0 168.0672 90.0 181.050903 111.0 183.913803 217.0 195.102997 141.0 197.082397 109.0 211.098099 175.0 213.077301 98.0 213.113602 155.0 219.861206 97.0 229.108902 131.0 257.023712 94.0 257.067596 135.0 257.088501 150.0 257.103394 999.0 257.116089 102.0 257.138885 118.0 257.23819 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346836 PEPMASS=246.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 77.9734 Da; putative annotation: N/A; putative formula: C4H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_2_T10_NEG:scan:4810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346836 SCANS=25297 68.049301 83.0 68.049797 111.0 68.0504 107.0 68.050903 74.0 73.982498 89.0 73.983101 100.0 73.983704 77.0 96.043503 139.0 96.044403 246.0 96.045303 320.0 96.046204 255.0 96.047096 152.0 114.055298 84.0 114.056396 82.0 124.0737 74.0 124.074997 134.0 124.076302 250.0 124.077599 204.0 124.078903 102.0 130.865005 70.0 139.003403 68.0 142.047501 69.0 142.049103 127.0 142.050705 240.0 142.052307 149.0 142.053894 97.0 156.062805 73.0 156.064697 125.0 156.066498 152.0 156.068405 131.0 156.070206 76.0 158.061996 66.0 158.063904 94.0 158.065796 90.0 168.059998 127.0 168.062103 422.0 168.064194 749.0 168.066193 999.0 168.068298 795.0 168.070404 464.0 168.072403 157.0 202.054504 74.0 212.056305 71.0 216.769394 66.0 216.7724 77.0 246.037292 93.0 246.040894 204.0 246.044601 259.0 246.048294 135.0 246.051895 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346837 PEPMASS=449.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 108.0494 Da; putative annotation: N/A; putative formula: C7H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346837 SCANS=25298 57.033501 231.0 59.012699 412.0 71.012703 413.0 72.992203 618.0 73.028503 478.0 75.007797 469.0 85.028503 514.0 87.007599 543.0 87.044098 246.0 89.023598 238.0 89.306999 174.0 95.049301 312.0 97.028198 333.0 99.044197 277.0 101.0233 381.0 109.028999 267.0 109.0653 181.0 111.008003 216.0 111.044098 434.0 113.023499 350.0 113.058601 192.0 115.0392 194.0 115.976196 194.0 123.043602 218.0 125.060501 260.0 128.647293 199.0 137.059998 268.0 139.038803 220.0 141.054596 237.0 151.075806 189.0 153.789001 183.0 163.0755 230.0 167.002701 205.0 225.768494 307.0 252.482605 189.0 261.115112 259.0 413.137512 238.0 449.151703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346838 PEPMASS=665.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 162.0574 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_26_neg_29:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346838 SCANS=25299 187.097595 40.0 196.9272 168.0 275.077209 93.0 277.915802 34.0 287.078003 131.0 305.088593 607.0 355.368805 46.0 357.687286 42.0 365.108795 153.0 458.058289 32.0 483.700104 80.0 485.153198 999.0 503.165894 51.0 587.700378 41.0 633.575195 38.0 656.279175 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346839 PEPMASS=621.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 428.0997 Da; putative annotation: N/A; putative formula: C18H17N6O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346839 SCANS=25300 50.829201 28.0 54.4809 28.0 59.0135 33.0 72.992897 48.0 85.029404 48.0 92.062798 83.0 113.0243 215.0 116.737198 39.0 164.970001 35.0 169.425903 38.0 169.7677 41.0 175.025299 64.0 185.466797 36.0 193.035507 298.0 226.521194 39.0 329.131897 55.0 333.614685 38.0 357.124695 999.0 377.403503 47.0 401.115692 68.0 503.149994 39.0 548.156189 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346840 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 62.0522 Da; putative annotation: N/A; putative formula: C6H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ52_neg_1:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346840 SCANS=25301 57.0336 343.0 59.012699 695.0 69.033302 237.0 71.012703 371.0 72.992104 870.0 73.028297 332.0 75.007797 314.0 79.956398 208.0 80.964302 241.0 83.049004 340.0 85.028297 597.0 87.007599 620.0 87.044098 227.0 95.049202 278.0 96.9589 413.0 97.028503 448.0 99.043999 296.0 101.0233 257.0 109.064903 250.0 111.043701 373.0 111.965797 195.0 113.023598 354.0 113.059601 222.0 115.039101 314.0 121.064499 181.0 123.044296 256.0 123.081001 218.0 125.022903 234.0 125.0597 310.0 126.903801 374.0 127.039703 220.0 135.044403 185.0 135.080902 369.0 149.096298 369.0 151.0755 227.0 153.054703 230.0 153.091202 184.0 163.075302 219.0 181.084 214.0 189.092194 214.0 193.123505 241.0 219.138199 209.0 220.041107 745.0 221.081696 208.0 281.499786 202.0 303.161407 202.0 369.075897 268.0 387.125 336.0 413.106201 312.0 431.112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346841 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 284.1054 Da; putative annotation: N/A; putative formula: C10H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346841 SCANS=25302 51.057999 248.0 57.033501 377.0 57.8797 225.0 59.012901 720.0 63.653 234.0 71.012703 296.0 72.992104 564.0 73.028297 972.0 75.007797 525.0 83.012901 262.0 85.028297 417.0 87.007401 644.0 95.049301 296.0 97.028397 566.0 99.044296 283.0 107.049301 261.0 108.278603 238.0 111.0438 354.0 116.927299 468.0 123.043503 286.0 151.039307 296.0 163.076004 344.0 191.071106 377.0 201.091599 287.0 203.107193 267.0 211.110901 325.0 219.065308 250.0 225.670303 419.0 241.085297 286.0 257.083588 269.0 259.09729 271.0 283.098206 349.0 327.123993 370.0 479.1604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346842 PEPMASS=485.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C17H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346842 SCANS=25303 57.033298 279.0 59.012901 566.0 71.012802 380.0 72.992104 788.0 73.028603 999.0 75.007797 409.0 81.033501 224.0 83.049004 274.0 85.028503 505.0 87.007896 848.0 87.044098 227.0 95.049103 379.0 97.028297 708.0 99.007698 274.0 99.044197 332.0 101.023003 383.0 107.0495 225.0 109.028099 301.0 111.044098 393.0 113.023399 334.0 113.059601 286.0 115.039101 246.0 121.064697 239.0 123.043999 362.0 125.023499 445.0 125.059799 380.0 135.080902 225.0 137.059906 565.0 139.038895 279.0 151.039795 223.0 151.075699 395.0 153.055206 382.0 155.033997 259.0 163.076294 332.0 169.049606 282.0 175.0746 257.0 179.070999 297.0 199.113403 240.0 203.106903 216.0 205.086197 467.0 209.079605 281.0 217.087601 276.0 225.928299 332.0 245.117706 283.0 287.129791 249.0 303.122589 216.0 331.116913 237.0 407.177612 268.0 439.197601 296.0 485.169403 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346843 PEPMASS=919.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 578.2189 Da; putative annotation: N/A; putative formula: C32H39N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346843 SCANS=25304 67.313301 62.0 73.690697 66.0 83.012604 81.0 86.702202 56.0 87.007698 365.0 89.0233 145.0 94.452103 56.0 101.023499 140.0 101.0597 604.0 109.966003 56.0 113.0233 215.0 115.075302 272.0 119.033897 75.0 132.477097 55.0 143.070206 74.0 148.319702 58.0 160.4646 68.0 161.044601 175.0 166.200104 57.0 169.047806 321.0 169.054596 68.0 179.055496 112.0 221.908401 81.0 237.380402 62.0 243.035797 132.0 256.702698 66.0 287.658386 63.0 323.097809 298.0 341.107605 519.0 343.921692 57.0 425.166107 999.0 493.154602 279.0 533.905823 66.0 576.57959 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346844 PEPMASS=329.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 17.9046 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346844 SCANS=25305 59.013199 333.0 67.017899 333.0 85.028603 333.0 87.0084 333.0 93.032402 333.0 93.0354 333.0 95.050102 333.0 121.0289 666.0 121.031097 333.0 121.032204 333.0 121.039001 333.0 121.0625 333.0 123.082901 333.0 133.065399 500.0 152.063995 333.0 153.055893 333.0 163.078094 333.0 165.016296 333.0 165.018906 666.0 165.020203 666.0 165.093597 500.0 191.1082 500.0 197.060196 832.0 197.063095 333.0 197.064499 333.0 205.087494 333.0 205.125504 333.0 223.042404 333.0 241.037292 333.0 241.048294 666.0 241.051498 999.0 241.054703 666.0 247.093307 333.0 267.088104 333.0 285.040405 333.0 285.085205 333.0 285.143799 333.0 311.11319 333.0 311.118591 333.0 311.120392 333.0 329.071991 333.0 329.086792 666.0 329.094208 832.0 329.0979 333.0 329.105286 333.0 329.116486 500.0 329.122009 333.0 329.125702 500.0 329.127502 500.0 329.134888 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346845 PEPMASS=220.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060137:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346845 SCANS=25306 119.050102 20.0 131.049805 11.0 131.476105 10.0 131.505493 14.0 133.065704 46.0 147.0448 73.0 148.076508 159.0 176.071396 999.0 177.074402 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346846 PEPMASS=605.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 246.1094 Da; putative annotation: N/A; putative formula: C15H20O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346846 SCANS=25307 53.0616 41.0 55.7356 42.0 56.133801 40.0 59.013199 116.0 68.426102 39.0 70.046898 47.0 71.346497 42.0 73.728203 39.0 79.957001 44.0 80.964897 179.0 83.050003 724.0 83.275703 38.0 84.240303 39.0 85.029198 45.0 89.024002 66.0 94.793503 41.0 94.980797 54.0 95.279404 46.0 101.060699 72.0 109.029602 104.0 113.024498 74.0 115.076599 125.0 121.029503 415.0 126.121002 47.0 136.656006 46.0 147.045395 58.0 148.991699 46.0 151.331207 42.0 164.986496 56.0 169.013794 101.0 171.1026 85.0 178.649399 47.0 189.092102 82.0 193.073303 50.0 197.312195 44.0 204.079193 96.0 205.087204 249.0 219.102707 613.0 220.1064 148.0 238.252899 43.0 268.286499 44.0 285.284393 51.0 341.139496 999.0 342.142609 243.0 359.264587 55.0 412.713104 50.0 448.085999 48.0 578.474487 59.0 581.500793 49.0 605.223877 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346847 PEPMASS=532.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 296.2351 Da; putative annotation: N/A; putative formula: C18H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-27:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346847 SCANS=25308 60.577099 66.0 62.998901 18.0 70.800797 17.0 108.2061 16.0 116.9282 74.0 141.3685 17.0 192.065903 29.0 202.738205 16.0 206.989594 17.0 236.071304 999.0 236.255295 17.0 237.075104 121.0 318.333008 18.0 320.576202 17.0 327.183014 18.0 349.007812 21.0 364.845306 24.0 368.977203 22.0 401.218903 31.0 402.2211 20.0 457.329407 42.0 492.999115 25.0 530.307922 310.0 531.305298 222.0 532.3078 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346848 PEPMASS=567.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 64.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ141_neg_1:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346848 SCANS=25309 57.0336 431.0 59.012901 893.0 63.012001 207.0 66.923302 208.0 69.033798 246.0 71.012901 373.0 71.048698 259.0 71.908203 202.0 72.072998 209.0 72.4104 213.0 72.992203 514.0 73.028603 286.0 85.028503 262.0 87.007797 457.0 96.959198 867.0 99.008003 302.0 101.023003 282.0 107.048698 258.0 109.028999 244.0 111.044502 371.0 116.927902 572.0 121.3498 232.0 125.024399 262.0 135.080994 298.0 136.018204 237.0 137.059692 307.0 149.761093 232.0 168.873993 230.0 177.091202 321.0 203.106796 266.0 225.126801 447.0 225.149796 269.0 523.180176 328.0 549.185303 266.0 567.184875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346849 PEPMASS=957.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 794.4467 Da; putative annotation: N/A; putative formula: C43H62N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool1_20230523050905:scan:3190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346849 SCANS=25310 71.012604 567.0 71.5103 225.0 71.722702 204.0 73.028297 203.0 85.028297 526.0 95.711601 183.0 99.007599 203.0 101.023102 368.0 105.211403 194.0 113.023201 457.0 113.7537 214.0 123.2799 207.0 126.718697 240.0 141.917892 221.0 163.060196 280.0 220.483002 951.0 812.720581 205.0 936.571777 241.0 957.503418 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346850 PEPMASS=741.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroquinidine (delta mass: 416.3072 Da; putative annotation: N/A; putative formula: C22H44N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090267:Blank_30mg_LC_neg_Direct:scan:9364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346850 SCANS=25311 53.8461 94.0 76.183899 103.0 77.854698 84.0 79.957397 285.0 81.911797 93.0 119.0513 113.0 138.674393 116.0 154.661804 107.0 183.012299 629.0 189.799194 101.0 219.591599 237.0 219.613693 142.0 271.335114 111.0 325.184998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346851 PEPMASS=236.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 83.9383 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346851 SCANS=25312 66.0336 94.0 66.033897 193.0 66.034203 286.0 66.034401 252.0 66.034698 153.0 72.008499 70.0 73.028503 140.0 73.028801 226.0 73.028999 231.0 73.029297 152.0 73.029602 77.0 74.0233 140.0 74.023598 325.0 74.023903 524.0 74.0242 559.0 74.024498 374.0 74.024803 190.0 79.956703 133.0 79.957001 134.0 80.963898 70.0 80.964203 147.0 80.9645 229.0 80.964897 223.0 80.965202 139.0 93.033401 92.0 93.033897 162.0 93.034302 195.0 93.034698 135.0 132.044296 69.0 132.044998 136.0 132.045807 128.0 134.058701 106.0 134.059494 367.0 134.060196 692.0 134.060898 999.0 134.061707 890.0 134.062393 545.0 134.063095 227.0 134.864594 120.0 134.865295 145.0 134.866104 105.0 136.861206 77.0 136.862 136.0 136.862701 176.0 136.863495 138.0 136.864304 82.0 178.049606 111.0 178.050705 151.0 178.051895 121.0 178.052994 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346852 PEPMASS=990.708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 811.6523 Da; putative annotation: N/A; putative formula: C51H89NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346852 SCANS=25313 89.023499 999.0 101.023499 949.0 113.023804 790.0 113.299301 148.0 114.993896 151.0 119.033897 331.0 143.033905 450.0 179.054901 325.0 305.047699 308.0 547.039612 188.0 620.594177 226.0 683.83313 209.0 893.273193 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346853 PEPMASS=489.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 132.004 Da; putative annotation: N/A; putative formula: C8H4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346853 SCANS=25314 53.847 40.0 55.077999 46.0 58.521801 39.0 80.761902 42.0 83.263901 39.0 83.3032 43.0 89.024803 53.0 91.973099 37.0 93.608101 45.0 94.066498 91.0 101.768898 43.0 105.019798 107.0 108.090202 43.0 120.045898 154.0 120.082397 46.0 121.049301 52.0 138.0569 534.0 139.060104 268.0 140.072098 67.0 149.490799 48.0 163.7901 38.0 173.076599 312.0 174.079407 165.0 182.083603 50.0 215.063293 42.0 312.140686 102.0 313.144196 252.0 331.435913 40.0 338.156586 48.0 340.934113 43.0 356.167511 200.0 357.170685 999.0 373.164886 65.0 445.187286 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346854 PEPMASS=207.837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 5.7494 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:6409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346854 SCANS=25315 47.413101 13.0 50.5201 14.0 51.541599 14.0 54.326801 13.0 59.493301 15.0 59.565498 16.0 61.374401 12.0 61.988499 38.0 63.737099 13.0 69.145699 15.0 69.5662 14.0 74.211899 13.0 79.000397 13.0 101.941101 100.0 117.936096 58.0 125.873596 44.0 127.870201 113.0 142.275696 13.0 145.931 82.0 148.807495 20.0 152.337006 13.0 154.156494 13.0 161.109406 14.0 162.839096 31.0 163.847702 53.0 163.928299 32.0 163.986298 24.0 179.936996 36.0 201.070602 19.0 202.078705 999.0 203.082504 134.0 204.118393 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346855 PEPMASS=484.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 143.0604 Da; putative annotation: N/A; putative formula: C7H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:4918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346855 SCANS=25316 57.033798 107.0 59.014198 107.0 61.1031 92.0 73.0261 322.0 81.030899 92.0 87.005898 107.0 89.021797 215.0 95.014702 92.0 97.026703 322.0 97.753403 92.0 100.039902 107.0 101.022003 999.0 103.000702 92.0 112.036499 92.0 113.029404 92.0 115.035896 107.0 119.032799 429.0 121.604103 92.0 126.9953 92.0 141.017395 92.0 142.050705 107.0 143.039001 107.0 147.0298 92.0 155.034302 92.0 160.057999 537.0 161.049896 429.0 164.9776 92.0 179.058807 92.0 192.987595 92.0 202.070908 429.0 203.052902 92.0 220.085693 322.0 221.072906 92.0 221.938904 92.0 226.968796 92.0 241.024704 92.0 256.96521 107.0 262.086304 782.0 262.953888 92.0 264.240814 92.0 264.562988 92.0 274.989105 107.0 287.005493 92.0 296.959106 92.0 303.068909 92.0 304.112091 322.0 310.005096 215.0 322.119812 107.0 329.935303 92.0 483.99469 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346856 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 42.9946 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:6209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346856 SCANS=25317 55.7467 56.0 55.759102 50.0 56.8881 56.0 64.306198 58.0 74.592903 58.0 74.990402 105.0 76.496696 59.0 88.611504 56.0 94.735001 51.0 95.237602 56.0 103.315804 65.0 111.974701 61.0 119.050102 61.0 136.991196 134.0 156.360504 80.0 163.039993 391.0 173.024399 72.0 180.821503 61.0 191.035004 999.0 192.038498 212.0 222.621796 72.0 228.431305 68.0 235.024796 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346857 PEPMASS=874.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 635.6125 Da; putative annotation: N/A; putative formula: C43H77N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_64:scan:33386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346857 SCANS=25318 239.090103 999.0 796.178589 49.0 814.642578 396.0 815.663208 628.0 815.817505 217.0 828.687683 563.0 829.689697 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346858 PEPMASS=337.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 144.0217 Da; putative annotation: Umbelliferone - 20eV; putative formula: C9H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346858 SCANS=25319 55.018002 18.0 57.033699 32.0 59.013 156.0 65.002502 80.0 71.013199 120.0 72.992401 12.0 74.024101 10.0 75.008003 58.0 77.038902 12.0 79.956596 31.0 85.029099 129.0 87.008202 40.0 89.023697 10.0 89.039299 92.0 92.084 32.0 95.013298 31.0 95.049896 107.0 99.0084 66.0 105.034698 11.0 113.024498 174.0 117.0345 61.0 119.050301 18.0 123.045097 151.0 133.029495 361.0 134.0327 43.0 161.024506 999.0 162.027893 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346859 PEPMASS=545.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 176.0325 Da; putative annotation: D-Glucuronic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346859 SCANS=25320 56.826401 253.0 61.752102 244.0 70.3414 240.0 87.007797 383.0 105.004097 312.0 106.974998 281.0 108.227798 334.0 113.023102 432.0 115.002403 465.0 131.033997 552.0 157.013107 361.0 175.0242 999.0 193.034698 912.0 221.550201 363.0 306.200806 289.0 340.045502 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346860 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 290.1156 Da; putative annotation: N/A; putative formula: C11H15N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346860 SCANS=25321 57.033401 362.0 59.012699 537.0 71.012703 195.0 72.992104 456.0 73.028297 586.0 75.007599 241.0 78.957802 171.0 80.964104 246.0 81.033401 187.0 83.012703 173.0 85.028198 362.0 87.0075 621.0 97.028503 370.0 99.007797 250.0 99.044098 268.0 101.023201 196.0 109.028503 174.0 109.064201 199.0 111.044098 191.0 113.0233 243.0 115.039001 170.0 115.919701 171.0 116.927498 334.0 123.0439 216.0 125.023399 180.0 149.059692 222.0 157.099106 177.0 160.841095 332.0 165.054398 195.0 173.097107 181.0 175.074997 184.0 187.075302 168.0 189.091599 237.0 215.1082 219.0 217.086395 198.0 218.894394 999.0 229.086899 224.0 241.121994 169.0 243.103806 175.0 245.117096 167.0 257.11911 232.0 259.097809 204.0 259.133209 291.0 273.11319 184.0 289.108002 217.0 303.152802 240.0 347.152802 278.0 391.141907 337.0 423.168396 309.0 467.150513 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346861 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346861 SCANS=25322 57.033699 332.0 59.012901 471.0 71.013 441.0 72.992104 729.0 73.028603 609.0 75.008003 597.0 81.033897 225.0 83.0131 253.0 83.0494 194.0 85.028397 555.0 87.007698 727.0 87.044296 243.0 95.049797 187.0 97.028603 356.0 99.044098 216.0 101.023598 492.0 107.049599 192.0 109.028099 305.0 109.065201 266.0 111.007797 195.0 111.044197 292.0 113.023201 375.0 113.059799 261.0 115.039703 229.0 121.064697 304.0 123.044701 259.0 125.023499 348.0 125.0597 305.0 127.039703 189.0 129.019196 183.0 135.044998 231.0 137.060593 318.0 139.039398 345.0 149.059998 278.0 153.055099 232.0 155.033707 215.0 161.061203 250.0 163.076096 186.0 165.055099 231.0 165.092606 190.0 179.071396 313.0 181.048599 202.0 191.070999 221.0 195.066101 213.0 203.072296 203.0 225.919403 318.0 245.897507 196.0 247.097107 206.0 303.126495 184.0 473.179291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346862 PEPMASS=521.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 312.1262 Da; putative annotation: N/A; putative formula: C21H16N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E2_swab_blank:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346862 SCANS=25323 61.9879 12.0 68.994904 11.0 112.985901 62.0 125.097198 38.0 141.091904 37.0 181.0858 69.0 183.102005 11.0 187.098007 35.0 209.0811 999.0 225.073807 13.0 453.208008 418.0 475.190613 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346863 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 268.131 Da; putative annotation: N/A; putative formula: C14H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:8342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346863 SCANS=25324 50.4785 120.0 52.237801 154.0 57.7108 184.0 59.0131 343.0 61.024399 136.0 71.013199 635.0 72.545601 134.0 79.523598 132.0 80.662003 142.0 81.181099 147.0 85.028999 162.0 87.068298 130.0 89.024002 950.0 90.345398 150.0 91.914101 256.0 101.0243 488.0 106.824097 152.0 109.029602 186.0 113.024399 228.0 119.035103 220.0 119.050201 164.0 145.050507 201.0 161.045395 183.0 205.123093 376.0 211.770096 180.0 216.722595 153.0 223.787796 162.0 230.945801 169.0 236.421906 164.0 283.061615 469.0 299.990814 431.0 300.998993 665.0 311.056 999.0 341.066803 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346864 PEPMASS=447.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 210.0819 Da; putative annotation: N/A; putative formula: C10H14N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346864 SCANS=25325 57.033501 222.0 59.012901 369.0 71.013 197.0 72.992302 282.0 73.028397 368.0 75.007797 377.0 85.028099 258.0 87.0075 177.0 87.043999 138.0 97.028503 295.0 99.044098 153.0 100.389 133.0 111.043701 256.0 113.022903 180.0 119.213699 174.0 121.065399 182.0 127.038902 201.0 137.059799 138.0 147.080093 146.0 163.041397 171.0 187.113205 140.0 219.042404 999.0 251.856003 131.0 303.150787 249.0 447.163391 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346865 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF42_NEG:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346865 SCANS=25326 57.0592 27.0 59.2332 28.0 62.753899 30.0 69.033798 64.0 71.013199 959.0 73.028801 28.0 77.444702 28.0 85.028503 115.0 87.008102 999.0 89.023804 837.0 95.013 80.0 96.560204 40.0 101.023697 252.0 104.882202 29.0 104.886299 32.0 109.633301 38.0 111.080498 86.0 113.023598 295.0 129.054901 650.0 130.935699 27.0 131.033798 61.0 135.044098 42.0 143.0336 94.0 143.117599 32.0 143.5457 28.0 149.044098 49.0 155.070404 75.0 161.044403 44.0 174.991196 75.0 179.055206 174.0 188.674698 33.0 217.028702 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346866 PEPMASS=264.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 117.9654 Da; putative annotation: N/A; putative formula: C3H5O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_57NEG:scan:3891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346866 SCANS=25327 60.6241 10.0 73.522797 11.0 79.957497 75.0 84.045502 22.0 101.072197 14.0 101.880699 10.0 102.460503 10.0 104.624298 11.0 109.041199 50.0 110.044197 31.0 110.412804 12.0 118.1511 12.0 127.0467 19.0 127.051697 281.0 128.035706 89.0 128.048706 26.0 128.054901 173.0 129.039001 49.0 130.7453 10.0 134.396805 10.0 145.062302 999.0 146.059402 64.0 146.065598 630.0 148.769897 11.0 148.778595 13.0 148.788895 20.0 148.806702 19.0 148.816406 12.0 153.019699 19.0 154.022995 37.0 169.046799 52.0 173.474304 23.0 184.025696 15.0 217.850906 54.0 246.097305 13.0 249.004303 17.0 264.0271 45.0 264.108612 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346867 PEPMASS=491.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 326.1205 Da; putative annotation: N/A; putative formula: C25H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0086_1:scan:4702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346867 SCANS=25328 85.028198 20.0 101.023102 13.0 102.054703 50.0 103.038696 16.0 128.034103 81.0 129.018097 345.0 146.044693 461.0 147.028702 999.0 147.047394 38.0 148.032196 25.0 148.057297 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346868 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 234.0378 Da; putative annotation: N/A; putative formula: C11H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346868 SCANS=25329 83.012604 60.0 85.028297 270.0 87.007599 20.0 89.023102 45.0 99.0439 26.0 101.0233 200.0 111.007599 69.0 113.0233 101.0 115.002502 19.0 116.927299 22.0 119.034103 23.0 125.0233 27.0 127.038902 38.0 129.018295 72.0 131.033707 24.0 147.028793 25.0 149.023499 86.0 150.031296 204.0 151.002594 22.0 153.054398 26.0 161.0448 31.0 163.039505 25.0 164.046997 79.0 165.054901 999.0 166.058197 93.0 167.034103 116.0 175.024597 54.0 177.054993 37.0 179.070496 38.0 180.042206 64.0 191.019104 53.0 193.050201 27.0 195.065704 301.0 196.069 39.0 197.044998 105.0 209.029602 100.0 223.061295 50.0 265.071503 31.0 268.0383 32.0 269.044708 46.0 271.061615 108.0 272.065186 20.0 285.041199 25.0 285.077209 54.0 299.092987 22.0 312.101105 63.0 327.124298 397.0 328.127411 97.0 343.212494 27.0 387.145599 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346869 PEPMASS=435.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 266.0286 Da; putative annotation: N/A; putative formula: C9H6N4O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P2:scan:32232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346869 SCANS=25330 151.041199 999.0 202.189499 49.0 331.120087 257.0 343.063599 119.0 343.063599 297.0 343.107788 54.0 376.14679 524.0 389.063812 282.0 389.066895 638.0 389.073212 138.0 389.073212 208.0 389.073212 297.0 435.071991 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346870 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 25.9742 Da; putative annotation: N/A; putative formula: C14H19N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_A45M_NEG_MS2_rep1:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346870 SCANS=25331 59.013599 203.0 69.034599 89.0 71.013901 254.0 72.993202 263.0 73.029503 106.0 79.957497 142.0 80.965202 271.0 83.013901 77.0 83.050301 173.0 85.029602 194.0 87.008797 571.0 89.024696 57.0 93.034599 130.0 96.960197 999.0 97.029602 110.0 99.008904 140.0 99.045303 91.0 100.040497 125.0 101.024498 72.0 109.029602 58.0 111.008904 278.0 111.045303 479.0 113.0047 68.0 113.024498 229.0 115.003799 73.0 117.019501 183.0 125.024498 67.0 127.040199 207.0 127.870399 56.0 128.035599 93.0 129.019608 141.0 129.055893 305.0 133.010803 129.0 137.024704 178.0 140.035202 56.0 141.019608 63.0 143.035294 103.0 145.050797 391.0 153.017303 84.0 155.035202 263.0 159.860306 68.0 161.009796 78.0 170.883804 66.0 173.046707 213.0 174.019806 71.0 199.025101 147.0 216.991699 146.0 217.0159 160.0 217.035904 866.0 217.068298 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346871 PEPMASS=204.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 41.9188 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:5402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346871 SCANS=25332 56.994701 173.0 56.995098 259.0 56.995499 239.0 56.995899 150.0 59.012001 130.0 59.012402 420.0 59.012798 744.0 59.013302 999.0 59.013699 805.0 59.014099 474.0 59.0145 163.0 59.023701 126.0 59.024101 229.0 59.024601 322.0 59.025002 276.0 59.025398 160.0 71.012802 160.0 71.013397 237.0 71.013901 206.0 71.014503 120.0 73.029198 118.0 83.049896 114.0 85.028297 119.0 85.029099 190.0 85.0298 191.0 85.030602 122.0 101.022598 150.0 101.023598 261.0 101.024498 314.0 101.025497 225.0 101.026497 120.0 115.0494 191.0 115.050598 311.0 115.051804 338.0 115.052902 227.0 115.0541 114.0 125.061203 110.0 143.070999 177.0 143.072601 137.0 145.048599 149.0 145.050201 207.0 145.051895 167.0 204.9785 201.0 204.981293 294.0 204.9841 259.0 204.986893 157.0 205.067596 161.0 205.070404 266.0 205.073196 286.0 205.076004 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346872 PEPMASS=180.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346872 SCANS=25333 59.013699 33.0 66.035202 349.0 82.030296 156.0 93.024803 166.0 94.032303 42.0 95.013802 84.0 107.0354 133.0 108.039101 178.0 108.047203 67.0 108.065697 134.0 120.044296 141.0 134.059601 99.0 136.040497 375.0 138.060898 303.0 147.032501 130.0 150.056702 999.0 162.058197 164.0 180.069199 547.0 180.099701 490.0 180.113495 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346873 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_C_Caulobacter_sp_URHA0033______Run141:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346873 SCANS=25334 53.213699 68.0 59.396 75.0 63.263802 68.0 73.706802 70.0 74.414101 67.0 92.0495 90.0 93.033401 339.0 118.298103 94.0 120.0429 75.0 134.059799 317.0 144.044693 999.0 146.050598 81.0 146.060196 681.0 147.0439 298.0 162.055603 408.0 190.0504 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346874 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 60.0318 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S2_W1:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346874 SCANS=25335 61.988201 291.0 87.007896 57.0 109.031601 64.0 113.035797 393.0 119.053703 470.0 129.103195 70.0 137.026001 396.0 143.042099 295.0 197.093201 173.0 219.077103 866.0 219.086807 273.0 265.084198 501.0 325.092499 333.0 325.121704 999.0 325.138885 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346875 PEPMASS=398.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 236.9616 Da; putative annotation: N/A; putative formula: C6H11NO-1P4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2039_neg:scan:4363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346875 SCANS=25336 50.924099 110.0 52.7346 134.0 59.013401 427.0 59.179298 131.0 60.016701 111.0 70.304001 117.0 71.013496 294.0 87.008598 746.0 88.011803 305.0 93.476097 126.0 94.650902 128.0 99.0448 158.0 101.024399 999.0 102.027702 425.0 106.877602 115.0 113.024101 149.0 125.024101 159.0 125.552399 117.0 143.034698 542.0 144.038406 601.0 148.248901 123.0 161.965103 120.0 166.048996 134.0 174.6633 140.0 176.136993 126.0 182.531006 148.0 185.214203 134.0 207.708694 163.0 207.718796 266.0 235.615005 129.0 301.53421 229.0 307.59671 130.0 360.03299 187.0 398.007202 298.0 398.154694 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346876 PEPMASS=855.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 662.3909 Da; putative annotation: N/A; putative formula: C43H54N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346876 SCANS=25337 95.015602 177.0 103.002998 236.0 104.005402 253.0 105.215302 105.0 113.026802 287.0 128.034393 228.0 131.034195 303.0 133.015594 253.0 133.3508 93.0 154.975494 219.0 163.026199 190.0 193.037201 670.0 193.094101 89.0 195.4422 110.0 196.796997 126.0 208.149994 236.0 269.989594 143.0 275.964111 101.0 379.420197 152.0 389.479004 202.0 413.104309 152.0 431.230286 143.0 438.019012 101.0 451.343201 84.0 463.905914 152.0 468.166199 114.0 480.033905 202.0 483.090515 164.0 492.185608 105.0 536.933716 105.0 538.097229 160.0 666.931274 173.0 695.200928 266.0 724.053589 118.0 774.139526 135.0 810.196228 143.0 816.114807 110.0 834.226929 194.0 851.25238 89.0 854.009888 135.0 854.056519 84.0 854.387207 135.0 855.116028 139.0 855.216797 101.0 855.252991 131.0 855.402893 999.0 855.548401 143.0 855.650208 118.0 855.805176 101.0 855.906372 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346877 PEPMASS=563.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 204.0804 Da; putative annotation: N/A; putative formula: C5H14N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346877 SCANS=25338 109.043503 130.0 112.986801 443.0 130.945801 201.0 136.017105 264.0 137.024994 257.0 150.035706 162.0 161.048004 225.0 162.093094 179.0 178.098694 134.0 201.056503 190.0 205.132401 106.0 227.072693 197.0 241.052505 201.0 242.098206 179.0 250.055405 197.0 253.054001 155.0 256.041107 186.0 265.102509 144.0 269.0755 134.0 272.047302 190.0 278.051514 225.0 297.043304 179.0 310.082489 169.0 313.110199 141.0 314.082611 172.0 317.099915 183.0 334.917389 176.0 343.116699 137.0 344.128906 313.0 344.756195 144.0 345.130707 236.0 350.92981 120.0 351.049896 137.0 359.151489 999.0 360.153107 405.0 383.075409 141.0 403.117889 148.0 413.087891 201.0 448.006805 190.0 451.059387 134.0 468.096405 106.0 483.184387 165.0 493.095703 239.0 516.053284 232.0 545.939697 183.0 561.146301 218.0 561.216309 176.0 563.066528 144.0 563.140625 120.0 563.210205 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346878 PEPMASS=461.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 203.1531 Da; putative annotation: N/A; putative formula: C11H17N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301353_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_3_Neg:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346878 SCANS=25339 57.0336 338.0 59.012798 647.0 69.0336 167.0 71.012802 164.0 71.049202 164.0 72.991997 309.0 73.028503 599.0 78.917801 219.0 79.956398 606.0 80.915901 253.0 80.964203 999.0 83.049004 295.0 85.028297 216.0 87.007896 328.0 95.049301 180.0 96.959 652.0 97.028603 157.0 97.064697 218.0 99.007698 230.0 99.044098 273.0 109.028503 155.0 109.065002 244.0 111.0439 194.0 113.023697 222.0 116.927299 211.0 121.065102 187.0 123.043999 219.0 123.080101 172.0 125.023201 211.0 125.0597 190.0 127.039001 158.0 135.080597 296.0 137.059906 195.0 137.096695 165.0 139.075699 210.0 149.096603 163.0 175.075699 180.0 220.150894 258.0 287.165314 204.0 299.165009 188.0 299.200989 156.0 313.180298 223.0 313.217804 164.0 325.181396 169.0 331.191589 195.0 331.228088 175.0 357.206787 223.0 375.179993 258.0 375.218811 267.0 419.209595 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346879 PEPMASS=702.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 343.1716 Da; putative annotation: N/A; putative formula: C19H25N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:3996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346879 SCANS=25340 128.042694 18.0 141.066101 21.0 148.0448 57.0 149.040894 28.0 167.043304 98.0 209.091995 63.0 215.0811 45.0 216.092407 14.0 224.110992 82.0 237.140198 25.0 242.118896 43.0 248.139801 25.0 254.1492 57.0 255.150604 52.0 266.15271 21.0 267.149506 16.0 276.138611 40.0 283.178406 33.0 298.1409 404.0 299.145111 299.0 300.149292 22.0 312.062195 17.0 314.157013 46.0 315.146393 17.0 315.160889 63.0 328.202606 18.0 341.068207 18.0 342.168488 247.0 343.175201 257.0 344.167206 30.0 344.198608 30.0 356.075989 18.0 358.144714 716.0 358.198792 25.0 359.079895 12.0 359.146698 999.0 366.094299 12.0 372.193604 118.0 412.135895 20.0 448.232513 14.0 524.261475 22.0 548.261475 30.0 654.30719 16.0 654.333313 25.0 672.339722 839.0 684.330627 63.0 702.210815 68.0 702.273376 120.0 702.311584 111.0 702.353821 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346880 PEPMASS=320.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 80.0152 Da; putative annotation: N/A; putative formula: C5H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer4_plasma_1h_NEG:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346880 SCANS=25341 109.9161 15.0 109.916901 16.0 109.917801 11.0 110.024101 15.0 110.025002 18.0 110.025902 15.0 111.008698 11.0 111.009598 10.0 128.031693 13.0 128.032806 66.0 128.033905 147.0 128.035004 210.0 128.036102 209.0 128.037201 145.0 128.0383 65.0 128.039398 14.0 197.848907 17.0 197.850998 23.0 197.853104 21.0 197.855194 13.0 240.040802 72.0 240.043701 325.0 240.046494 707.0 240.049301 999.0 240.052094 989.0 240.054901 685.0 240.057693 307.0 240.060501 66.0 284.031097 32.0 284.03479 74.0 284.038391 107.0 284.041992 106.0 284.045593 73.0 284.049194 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346881 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 26.0679 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T4_neg_2:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346881 SCANS=25342 57.0336 347.0 59.012798 595.0 71.012703 136.0 71.049004 197.0 72.991997 222.0 73.028503 300.0 79.956299 214.0 80.964104 278.0 83.049202 264.0 85.028702 391.0 85.065002 139.0 87.008003 361.0 87.044197 251.0 96.9589 211.0 97.028297 180.0 97.064697 210.0 99.044403 261.0 109.064903 179.0 111.044098 192.0 113.023499 164.0 113.0597 157.0 115.038803 177.0 123.080597 191.0 125.059799 227.0 135.080505 147.0 137.059998 196.0 139.075806 216.0 151.075394 155.0 163.112106 140.0 165.0914 190.0 191.107101 166.0 198.997406 141.0 203.106796 145.0 217.159393 142.0 221.087296 192.0 235.089096 158.0 235.134705 160.0 261.149689 193.0 263.083191 226.0 279.160187 199.0 287.953308 160.0 291.078003 672.0 305.140411 135.0 305.174805 160.0 323.103088 565.0 323.148712 188.0 323.189789 299.0 367.127808 999.0 367.174591 678.0 367.214508 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346882 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 198.0297 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346882 SCANS=25343 59.012699 374.0 70.1418 690.0 70.148003 174.0 70.883003 174.0 71.012299 283.0 80.963898 174.0 85.027901 266.0 93.033203 256.0 96.778702 211.0 96.9589 280.0 97.028099 211.0 99.924202 288.0 101.0233 419.0 111.007202 178.0 115.919098 187.0 116.927002 733.0 137.023193 265.0 145.654602 172.0 163.060303 387.0 208.452194 164.0 212.656693 171.0 233.916794 170.0 262.490601 203.0 361.044006 228.0 361.092896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346883 PEPMASS=225.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 56.0981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep1:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346883 SCANS=25344 151.038406 999.0 151.934204 555.0 163.841202 962.0 179.143494 444.0 181.123901 296.0 184.921097 296.0 207.108505 925.0 207.605606 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346884 PEPMASS=566.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 346.14 Da; putative annotation: N/A; putative formula: C16H22N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346884 SCANS=25345 50.3465 18.0 50.573502 30.0 51.2313 19.0 51.563099 18.0 55.173 21.0 55.300201 17.0 59.013302 78.0 62.913799 29.0 62.915401 17.0 71.773499 17.0 85.737 18.0 85.740402 17.0 88.040199 33.0 89.024101 139.0 91.895798 19.0 93.169502 27.0 100.040398 130.0 101.024498 339.0 107.391998 24.0 107.396599 18.0 113.9151 16.0 116.072304 30.0 118.735397 20.0 119.031898 20.0 119.0355 841.0 120.795601 23.0 123.889397 21.0 123.894897 20.0 126.792603 22.0 135.093903 21.0 137.799393 17.0 142.051498 100.0 154.051697 73.0 155.081604 21.0 160.062302 999.0 166.051193 20.0 184.062195 50.0 202.073303 67.0 211.884903 18.0 220.083694 396.0 229.117996 24.0 256.689301 20.0 285.109894 30.0 314.414307 20.0 345.131714 151.0 387.142395 19.0 405.153687 106.0 528.37561 18.0 566.171692 42.0 566.222473 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346885 PEPMASS=629.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 460.1519 Da; putative annotation: N/A; putative formula: C19H28N2O9S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run288:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346885 SCANS=25346 93.034599 167.0 106.042297 17.0 119.050301 65.0 121.029602 32.0 123.045197 21.0 133.029495 17.0 133.065903 30.0 134.037506 14.0 135.045197 47.0 137.024597 21.0 139.040298 12.0 147.044998 14.0 149.024506 114.0 149.060699 19.0 150.032303 207.0 151.040207 303.0 161.061005 18.0 165.019394 19.0 166.0271 26.0 173.060699 16.0 173.495605 17.0 173.503601 17.0 177.055603 16.0 178.027206 36.0 181.050797 138.0 188.048004 16.0 189.055801 45.0 193.050705 205.0 202.078796 377.0 202.096603 19.0 202.101105 35.0 223.076904 14.0 237.092194 14.0 253.087296 13.0 255.103699 16.0 265.087006 73.0 269.082092 16.0 283.097595 128.0 285.076813 17.0 287.092499 35.0 295.097412 24.0 297.077301 12.0 297.113586 16.0 299.092712 44.0 325.109894 11.0 419.147797 17.0 435.145691 20.0 565.186096 35.0 583.197083 999.0 629.200989 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346886 PEPMASS=361.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 30.0094 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:7995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346886 SCANS=25347 109.0298 33.0 118.065102 35.0 121.0317 199.0 122.039597 124.0 135.044296 272.0 147.040802 78.0 149.065506 104.0 157.084793 27.0 161.064499 54.0 162.835098 109.0 165.052399 171.0 167.063004 28.0 171.103607 56.0 173.069794 63.0 179.073105 164.0 180.079193 399.0 190.065796 59.0 191.084793 29.0 192.077393 236.0 193.089401 104.0 199.179504 30.0 201.113297 121.0 207.097595 46.0 209.080505 69.0 225.029694 32.0 237.0672 131.0 253.023193 51.0 254.053604 68.0 268.072388 70.0 269.062286 70.0 271.097595 53.0 283.099396 54.0 295.105011 82.0 313.103912 179.0 313.121613 208.0 315.118713 123.0 315.222504 38.0 316.123505 171.0 317.23291 76.0 328.132202 415.0 331.149902 571.0 341.015411 79.0 341.0383 118.0 343.145905 59.0 343.165802 119.0 343.208099 257.0 346.135101 179.0 361.131104 81.0 361.162415 999.0 361.223907 587.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346887 PEPMASS=279.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:205060 (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346887 SCANS=25348 65.0382 22.0 69.033203 10.0 69.260002 54.0 91.053802 18.0 93.033203 27.0 96.779099 24.0 101.038002 23.0 102.045998 39.0 103.054001 92.0 108.020203 151.0 117.0327 21.0 119.048599 102.0 121.028 53.0 145.028 41.0 146.035706 87.0 147.043701 630.0 161.023407 22.0 163.038696 22.0 177.995895 11.0 178.998001 15.0 179.033905 138.0 191.033798 999.0 191.052002 19.0 235.024094 88.0 279.014191 535.0 279.086487 112.0 279.120392 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346888 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 350.1363 Da; putative annotation: N/A; putative formula: C18H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346888 SCANS=25349 59.012299 66.0 59.163601 70.0 59.5984 60.0 73.594498 72.0 76.7491 70.0 92.638802 72.0 108.019699 621.0 116.9272 168.0 123.043503 464.0 136.015305 326.0 151.038696 999.0 357.133698 438.0 403.004608 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346889 PEPMASS=631.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 411.1355 Da; putative annotation: N/A; putative formula: C19H25NO7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346889 SCANS=25350 80.357903 46.0 81.997803 56.0 85.144203 50.0 89.024101 110.0 95.593498 50.0 100.040298 533.0 101.024399 757.0 105.197304 55.0 109.176498 46.0 112.040298 64.0 113.024498 86.0 113.075897 49.0 119.035004 900.0 132.867401 91.0 133.051102 111.0 142.0513 70.0 146.962006 61.0 154.050507 73.0 161.045303 337.0 174.374893 53.0 174.955597 62.0 175.709793 54.0 177.2034 59.0 179.056595 218.0 180.606506 54.0 202.072601 206.0 220.083206 300.0 236.532104 68.0 252.510605 51.0 262.093201 585.0 294.120087 75.0 304.103912 306.0 322.114685 294.0 325.188385 54.0 352.67041 59.0 364.127686 189.0 405.147308 57.0 414.914398 55.0 424.146912 247.0 497.19809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346890 PEPMASS=349.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 200.0491 Da; putative annotation: N/A; putative formula: C13H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098374_n:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346890 SCANS=25351 59.012199 292.0 69.033203 89.0 71.012497 402.0 72.9916 166.0 73.027901 179.0 73.2173 87.0 75.007202 169.0 78.957497 156.0 85.028 247.0 85.726997 76.0 87.007301 441.0 89.022903 486.0 96.958801 999.0 96.9683 107.0 98.4832 78.0 101.0233 399.0 103.002296 96.0 111.007401 213.0 113.022903 524.0 115.019501 156.0 117.566101 74.0 125.0233 383.0 128.034302 340.0 129.017593 107.0 131.033707 219.0 136.939194 129.0 143.033997 191.0 149.044693 277.0 152.916199 94.0 157.029907 109.0 159.028595 124.0 161.044601 178.0 163.023804 106.0 169.011795 89.0 169.031494 129.0 179.056107 99.0 187.041199 579.0 191.018402 109.0 205.052704 94.0 216.897797 163.0 229.033203 188.0 229.053497 160.0 229.083298 117.0 244.909805 110.0 251.966797 147.0 254.855606 143.0 259.062714 691.0 313.11441 205.0 321.53299 92.0 349.096497 906.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346891 PEPMASS=337.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 158.0693 Da; putative annotation: Gly-Thr; putative formula: C6H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346891 SCANS=25352 63.903099 66.0 84.296501 79.0 91.917503 69.0 109.259399 73.0 120.457001 67.0 131.046295 236.0 145.061996 557.0 175.072296 999.0 191.037704 83.0 193.589798 80.0 199.807999 73.0 203.067596 167.0 211.2491 272.0 217.083405 280.0 247.093597 839.0 260.399689 70.0 277.074493 109.0 282.153687 80.0 337.094513 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346892 PEPMASS=737.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 396.1226 Da; putative annotation: N/A; putative formula: C16H24N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_1:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346892 SCANS=25353 59.012798 14.0 89.021301 126.0 119.032799 19.0 128.032501 242.0 161.045898 85.0 179.055801 257.0 221.066895 518.0 237.939499 41.0 238.177597 14.0 238.200394 28.0 238.388397 62.0 238.594696 103.0 238.854797 55.0 239.007599 41.0 239.224106 41.0 239.424393 111.0 239.839203 41.0 240.551407 28.0 240.833298 14.0 241.101196 42.0 241.514999 62.0 242.966507 56.0 263.078705 29.0 305.087708 109.0 323.093994 40.0 341.113007 214.0 383.116089 114.0 485.160309 79.0 494.155304 288.0 515.161682 415.0 515.660522 41.0 545.170898 146.0 591.320679 22.0 596.182312 98.0 596.684509 87.0 612.910828 22.0 615.176025 44.0 647.20813 238.0 656.231079 23.0 677.214172 999.0 677.703918 46.0 677.722229 232.0 680.468506 70.0 689.22229 23.0 707.184998 71.0 707.223389 392.0 708.228271 119.0 737.22998 73.0 737.252808 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346893 PEPMASS=995.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 804.4883 Da; putative annotation: N/A; putative formula: C52H69O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346893 SCANS=25354 71.012497 261.0 73.028099 25.0 83.012802 16.0 85.028198 178.0 87.0075 24.0 89.023102 236.0 95.012802 27.0 97.005997 19.0 99.007599 49.0 101.023102 108.0 101.059502 999.0 113.023201 786.0 119.033997 14.0 125.023399 43.0 131.033798 930.0 143.069901 24.0 149.032806 17.0 149.044495 313.0 161.044403 28.0 191.055405 982.0 197.080902 12.0 215.091995 30.0 218.767197 14.0 233.042099 13.0 233.066406 382.0 233.101593 56.0 245.066605 41.0 253.217407 216.0 263.077301 680.0 275.077911 54.0 275.111603 64.0 293.087708 60.0 293.124115 43.0 308.188995 11.0 317.124207 37.0 347.134094 38.0 347.171692 19.0 365.144897 197.0 377.144989 62.0 395.157715 28.0 395.814789 11.0 461.209198 22.0 479.213409 181.0 479.278687 17.0 613.357971 62.0 631.371582 23.0 685.449707 18.0 715.428101 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346894 PEPMASS=433.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 238.0826 Da; putative annotation: N/A; putative formula: C9H6N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346894 SCANS=25355 59.013199 29.0 71.013199 13.0 72.063904 10.0 72.992599 14.0 73.387199 11.0 75.008301 58.0 78.958603 176.0 85.029198 20.0 87.0084 15.0 89.024002 29.0 91.914299 12.0 92.927696 25.0 96.959801 68.0 96.969299 999.0 99.008598 24.0 101.0242 79.0 103.003502 27.0 110.985199 83.0 111.008598 18.0 129.019302 84.0 131.082397 160.0 141.019699 10.0 149.045593 12.0 151.068695 10.0 158.925201 22.0 159.029602 62.0 165.040298 28.0 173.104095 468.0 174.100998 16.0 174.107803 29.0 176.935699 300.0 177.040298 21.0 193.035095 47.0 194.946198 216.0 195.041397 20.0 195.042801 13.0 195.050705 738.0 215.1147 15.0 245.125198 116.0 246.128098 14.0 275.135498 12.0 326.292389 11.0 335.157593 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346895 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346895 SCANS=25356 59.012501 556.0 71.012398 470.0 71.080597 177.0 71.084 245.0 72.991699 249.0 75.007401 193.0 85.028198 301.0 87.007599 175.0 89.023201 154.0 93.608902 143.0 95.442703 138.0 99.007202 154.0 109.028702 126.0 121.064697 461.0 165.054596 223.0 168.689407 133.0 175.165894 156.0 191.082703 162.0 195.064896 323.0 207.077301 156.0 239.055801 137.0 282.4758 178.0 297.085205 266.0 359.086609 337.0 403.126007 750.0 421.134705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346896 PEPMASS=1883.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1542.765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346896 SCANS=25357 85.029701 148.0 89.024803 305.0 100.039597 84.0 101.025002 185.0 113.024399 650.0 114.026604 77.0 119.0355 178.0 124.018501 116.0 124.039398 75.0 125.024902 446.0 131.034897 999.0 140.032593 79.0 142.054199 81.0 143.033295 253.0 145.050598 132.0 149.046997 349.0 156.067703 110.0 161.047607 138.0 166.050095 366.0 173.042404 85.0 179.057404 98.0 184.059906 171.0 191.055298 793.0 202.069794 122.0 205.071701 237.0 225.111694 63.0 233.065399 189.0 235.081604 227.0 263.077087 699.0 281.088287 109.0 316.093811 58.0 323.098785 463.0 334.112701 210.0 337.115692 139.0 426.35791 64.0 610.408386 100.0 628.423279 178.0 760.46991 334.0 761.474182 99.0 892.50177 156.0 893.499207 63.0 922.51123 58.0 1054.553101 115.0 1116.560059 247.0 1117.559448 111.0 1698.759033 162.0 1699.743408 108.0 1716.742676 118.0 1882.84436 346.0 1883.856934 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346897 PEPMASS=847.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 668.1808 Da; putative annotation: N/A; putative formula: C40H24N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346897 SCANS=25358 61.988499 333.0 71.015503 333.0 72.022102 285.0 73.0299 666.0 74.0289 333.0 81.031097 285.0 83.015297 285.0 86.032097 285.0 87.0047 285.0 89.021896 666.0 90.0299 285.0 97.030998 333.0 98.024696 285.0 101.022202 666.0 102.0261 999.0 103.326302 285.0 110.972702 285.0 113.026604 333.0 114.023903 285.0 119.0345 666.0 120.034798 333.0 132.036499 285.0 144.037598 285.0 149.037399 333.0 150.046204 285.0 161.041199 666.0 162.0504 666.0 179.059006 999.0 180.064606 666.0 222.075195 285.0 325.045013 666.0 337.047302 333.0 342.102386 333.0 385.064087 333.0 427.088501 333.0 445.113403 666.0 473.907196 285.0 485.065491 285.0 505.112 666.0 529.056091 285.0 547.142212 333.0 565.041016 333.0 589.134827 666.0 607.148193 999.0 665.133606 285.0 667.164917 999.0 679.695923 285.0 709.15509 333.0 727.17981 999.0 847.19342 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346898 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 216.1151 Da; putative annotation: N/A; putative formula: C14H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:07_EPA_ester_V70_F2:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346898 SCANS=25359 57.034401 238.0 59.013699 999.0 69.034401 288.0 71.013603 293.0 71.050102 187.0 73.029404 266.0 78.958801 268.0 81.034302 247.0 83.050003 536.0 84.0215 294.0 85.029297 367.0 87.045097 150.0 95.050102 401.0 96.969398 691.0 97.029297 244.0 97.065903 201.0 99.044899 298.0 101.0243 479.0 109.065697 486.0 111.044998 344.0 111.081497 158.0 115.039803 362.0 121.066002 190.0 123.044701 165.0 123.081299 186.0 129.055496 270.0 131.034897 221.0 133.065704 223.0 135.081299 256.0 137.060593 235.0 139.076294 158.0 145.050705 253.0 147.0448 223.0 147.081299 172.0 149.061005 152.0 149.096893 184.0 151.076508 290.0 155.071304 361.0 161.097198 316.0 163.112793 275.0 167.107697 218.0 169.087006 150.0 189.128693 169.0 191.107407 233.0 207.103104 152.0 225.113495 176.0 239.128403 158.0 247.134201 166.0 273.149994 153.0 283.155304 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346899 PEPMASS=351.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 158.0323 Da; putative annotation: N/A; putative formula: C7H11PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:6273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346899 SCANS=25360 59.012402 360.0 65.943298 38.0 71.012299 69.0 72.991501 48.0 73.028 55.0 74.0233 140.0 75.007202 228.0 78.957397 66.0 80.776199 42.0 85.028 347.0 87.007004 58.0 89.022797 75.0 95.012199 124.0 96.958298 169.0 96.968002 121.0 99.007004 173.0 101.059196 51.0 103.0019 97.0 104.952301 57.0 107.048897 235.0 110.973999 99.0 113.022697 854.0 113.907204 40.0 115.002296 53.0 115.049301 41.0 117.0177 123.0 118.9674 52.0 129.018204 65.0 156.043396 39.0 166.908707 43.0 175.022903 224.0 187.007294 106.0 187.096298 169.0 188.073303 225.0 192.957108 147.0 201.0233 48.0 208.919693 157.0 226.929993 142.0 231.076004 105.0 253.059692 190.0 263.10141 71.0 268.940002 75.0 269.032501 362.0 269.099915 113.0 269.211212 62.0 270.076111 216.0 283.0802 999.0 291.030701 47.0 293.110809 48.0 351.028198 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346900 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 244.1102 Da; putative annotation: N/A; putative formula: C15H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346900 SCANS=25361 57.0336 217.0 59.012901 350.0 69.0336 254.0 71.012802 204.0 72.992203 620.0 73.028603 391.0 75.007797 332.0 83.013199 165.0 83.0494 188.0 85.028397 231.0 87.007797 342.0 97.028397 190.0 99.008202 133.0 99.043999 208.0 101.023804 189.0 109.028503 177.0 111.044403 246.0 113.023499 227.0 115.039299 147.0 116.928101 133.0 121.0653 179.0 123.044701 221.0 127.039299 195.0 135.081299 153.0 137.059601 169.0 139.039703 130.0 149.059799 167.0 153.054794 191.0 161.060699 131.0 163.076096 204.0 165.055206 203.0 175.076096 183.0 194.081497 138.0 199.112305 175.0 215.070908 130.0 215.107498 157.0 222.862106 366.0 231.103104 147.0 233.080902 162.0 243.103394 207.0 245.118195 174.0 257.11969 178.0 259.098389 153.0 273.114014 234.0 287.094513 132.0 303.123688 190.0 363.104187 142.0 363.148712 198.0 395.134491 144.0 439.169312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346901 PEPMASS=369.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 139.9906 Da; putative annotation: N/A; putative formula: C2N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:4039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346901 SCANS=25362 78.959 310.0 96.970001 999.0 138.980392 279.0 150.977295 63.0 158.927307 300.0 173.043503 109.0 176.937607 137.0 180.992798 56.0 199.006607 452.0 271.0224 541.0 278.963196 35.0 368.997498 574.0 369.013214 179.0 369.226013 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346902 PEPMASS=493.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 264.0813 Da; putative annotation: N/A; putative formula: C16H13N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346902 SCANS=25363 96.970299 202.0 138.979294 242.0 211.0009 739.0 229.015594 233.0 306.079987 359.0 343.050415 999.0 361.052704 927.0 493.084991 171.0 493.111603 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346903 PEPMASS=776.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 597.4809 Da; putative annotation: N/A; putative formula: C35H69NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:15M.N14:scan:12778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346903 SCANS=25364 59.013302 194.0 61.9884 225.0 89.024002 368.0 89.026901 160.0 101.024101 166.0 119.033501 200.0 119.035698 195.0 179.056305 265.0 504.356415 909.0 504.360901 564.0 698.552429 164.0 698.5578 220.0 698.563171 198.0 716.570923 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346904 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 304.1679 Da; putative annotation: N/A; putative formula: C19H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ63_neg_1:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346904 SCANS=25365 50.079399 264.0 51.878899 239.0 57.0336 595.0 59.012901 895.0 71.012901 658.0 72.992104 530.0 73.028503 703.0 78.918098 318.0 80.915604 436.0 80.964302 289.0 83.049103 379.0 85.028503 609.0 87.007599 516.0 96.959099 677.0 99.007797 347.0 99.044296 252.0 101.023697 598.0 103.722198 262.0 113.023804 385.0 123.080704 382.0 137.095505 294.0 151.074799 313.0 180.438293 276.0 221.258301 511.0 221.284302 823.0 299.202393 270.0 303.155487 392.0 331.189087 274.0 437.213806 404.0 455.656311 280.0 467.914215 304.0 481.186401 777.0 481.245911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346905 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 178.1877 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Nov_m24:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346905 SCANS=25366 52.245701 50.0 59.008701 249.0 70.439499 123.0 70.443199 132.0 71.008698 77.0 78.954803 999.0 79.953003 103.0 80.961403 234.0 89.0215 224.0 96.968697 641.0 101.140503 58.0 102.947701 309.0 114.055099 89.0 124.006798 205.0 128.016998 96.0 136.930801 67.0 140.010605 86.0 142.049896 62.0 146.936905 64.0 146.960297 101.0 149.046097 340.0 160.961594 103.0 167.034302 91.0 174.955505 245.0 190.053802 334.0 214.048096 118.0 229.046005 56.0 254.867004 64.0 259.021912 231.0 283.242615 139.0 284.12561 80.0 327.23111 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346906 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 128.026 Da; putative annotation: N/A; putative formula: C9H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run205:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346906 SCANS=25367 117.034698 27.0 119.0504 52.0 123.045303 61.0 135.045303 255.0 145.029602 999.0 147.045303 51.0 161.024506 316.0 161.060898 30.0 163.040207 210.0 177.055893 45.0 179.035095 935.0 187.0401 70.0 202.078796 155.0 205.050598 44.0 221.045593 64.0 235.061295 45.0 265.071899 90.0 281.066803 23.0 307.082306 240.0 323.077209 875.0 325.092804 39.0 411.108185 56.0 425.135315 79.0 425.172791 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346907 PEPMASS=264.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metanephrine (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-35:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346907 SCANS=25368 95.050102 133.0 100.076599 111.0 112.9851 13.0 113.024101 18.0 135.044907 14.0 137.060394 77.0 138.055603 66.0 162.055496 15.0 163.039795 68.0 177.127808 21.0 178.122696 28.0 180.066299 414.0 181.069901 35.0 189.018799 16.0 191.070999 17.0 196.097504 999.0 197.101105 104.0 204.042603 59.0 219.066101 149.0 219.099396 67.0 220.036301 12.0 220.069901 21.0 220.133698 49.0 221.118103 11.0 221.137497 11.0 222.113205 125.0 223.117401 12.0 242.986603 15.0 244.983093 12.0 263.055786 76.0 263.090088 28.0 263.128113 61.0 264.123901 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346908 PEPMASS=275.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346908 SCANS=25369 79.957497 98.0 137.024704 43.0 164.005997 94.0 180.046494 196.0 185.065308 50.0 187.040298 50.0 187.077698 250.0 188.045593 125.0 195.047501 331.0 203.072205 728.0 231.067307 999.0 275.056213 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346909 PEPMASS=1237.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1058.4853 Da; putative annotation: N/A; putative formula: C41H78N4O27) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346909 SCANS=25370 89.023499 226.0 95.012802 92.0 97.028801 36.0 99.007301 21.0 101.0233 358.0 113.0149 42.0 113.023399 705.0 119.033699 45.0 124.016197 122.0 125.023499 121.0 131.034302 61.0 137.817307 20.0 143.033798 84.0 149.045303 47.0 152.792496 22.0 161.0448 999.0 161.060394 38.0 169.557297 20.0 179.054794 80.0 219.3741 136.0 276.279114 24.0 279.053802 20.0 287.077515 28.0 303.149414 31.0 305.087097 46.0 323.098206 93.0 326.089905 23.0 373.187103 21.0 486.974487 25.0 649.374817 29.0 776.960083 26.0 835.441223 42.0 979.476196 33.0 997.504089 265.0 1039.516479 31.0 1068.895752 23.0 1141.543945 41.0 1159.534912 38.0 1201.546021 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346910 PEPMASS=503.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 342.2795 Da; putative annotation: N/A; putative formula: C19H39N2OP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346910 SCANS=25371 55.924999 43.0 59.014099 286.0 64.503403 29.0 65.779999 27.0 71.014198 332.0 73.029701 38.0 81.607498 35.0 83.014198 36.0 85.0299 192.0 85.553001 33.0 87.009499 47.0 89.024803 98.0 95.014603 55.0 97.0298 37.0 97.397598 34.0 101.024902 168.0 101.192101 31.0 103.0411 40.0 107.934502 29.0 113.024902 392.0 125.025299 35.0 127.002197 61.0 143.035599 46.0 146.678207 28.0 155.109207 57.0 157.124893 36.0 161.046402 70.0 201.151199 179.0 230.153793 102.0 283.027313 41.0 284.032806 115.0 299.057587 174.0 311.806305 34.0 319.271301 31.0 332.597198 39.0 341.26889 42.0 359.281586 643.0 374.196808 42.0 388.321411 31.0 438.059906 34.0 488.1008 38.0 503.123413 145.0 503.3255 999.0 503.420288 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346911 PEPMASS=469.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GLUCOSE (delta mass: 290.1736 Da; putative annotation: N/A; putative formula: C15H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12a-SA3-CC:scan:6524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346911 SCANS=25372 59.012402 301.0 66.070602 143.0 71.012199 356.0 85.027702 235.0 89.022903 273.0 92.1082 458.0 96.958702 999.0 101.023003 740.0 102.067703 190.0 112.935799 171.0 151.003799 174.0 154.099701 179.0 161.044998 246.0 189.251999 192.0 251.300797 176.0 291.181885 760.0 423.223694 578.0 469.175995 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346912 PEPMASS=845.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salbutamol - 30.0 eV (delta mass: 607.335 Da; putative annotation: N/A; putative formula: C45H41N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_43:scan:8136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346912 SCANS=25373 220.1427 999.0 221.150406 480.0 263.167999 567.0 711.422119 327.0 782.493408 615.0 827.481201 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346913 PEPMASS=397.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 195.2813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346913 SCANS=25374 70.086304 20.0 73.853798 22.0 77.070801 20.0 79.089203 23.0 81.356003 20.0 82.254898 24.0 145.113403 24.0 173.502197 42.0 181.455307 28.0 202.078796 999.0 202.0961 213.0 202.100494 125.0 202.107803 77.0 203.529602 23.0 349.347412 37.0 351.363495 685.0 353.379089 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346914 PEPMASS=205.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLOSE (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346914 SCANS=25375 42.997501 999.0 46.160198 856.0 58.0271 856.0 58.538898 856.0 59.011902 999.0 71.009499 856.0 75.006699 856.0 76.965599 856.0 78.912201 856.0 79.0159 856.0 82.969398 856.0 84.004402 856.0 85.001701 856.0 95.356697 856.0 105.028099 856.0 115.021797 856.0 117.030701 856.0 118.021004 856.0 119.021599 856.0 134.029907 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346915 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 132.0581 Da; putative annotation: N/A; putative formula: C2H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_2:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346915 SCANS=25376 50.514099 256.0 54.266602 304.0 57.0336 531.0 59.012798 484.0 71.012604 452.0 72.991997 341.0 82.524902 286.0 85.028397 879.0 87.007896 436.0 97.028801 442.0 111.043701 439.0 123.043701 445.0 125.059601 393.0 138.054901 311.0 139.039993 358.0 149.059799 430.0 203.104904 352.0 207.064697 369.0 221.305496 973.0 327.070099 574.0 327.109711 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346916 PEPMASS=315.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346916 SCANS=25377 50.765301 236.0 57.0336 372.0 59.012798 999.0 65.151604 250.0 69.094704 267.0 69.293503 245.0 71.012901 335.0 72.992104 356.0 73.028702 326.0 79.956398 271.0 80.964401 302.0 83.013199 326.0 83.0494 321.0 85.028603 573.0 87.008003 526.0 95.049004 277.0 97.028702 403.0 97.065002 265.0 99.044197 651.0 101.023804 308.0 109.028297 235.0 109.064903 484.0 111.044502 512.0 113.023903 287.0 115.039001 339.0 123.044098 548.0 123.080399 253.0 125.060204 681.0 129.439697 312.0 137.060898 287.0 139.075394 289.0 148.6586 236.0 225.039398 448.0 246.968002 233.0 315.107208 713.0 315.147888 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346917 PEPMASS=500.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 207.0522 Da; putative annotation: N/A; putative formula: C4H10N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346917 SCANS=25378 54.540001 21.0 71.608498 28.0 72.009003 24.0 74.024597 38.0 96.960197 157.0 99.974503 20.0 111.403 19.0 120.333298 19.0 127.0513 204.0 128.0354 999.0 128.0448 45.0 147.045303 156.0 154.906799 21.0 162.0569 69.0 164.071701 471.0 206.046204 41.0 212.410599 20.0 257.093811 86.0 275.104889 228.0 293.11441 527.0 345.088806 28.0 500.237915 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346918 PEPMASS=651.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:4652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346918 SCANS=25379 51.581699 138.0 52.597801 131.0 54.681301 130.0 58.230499 144.0 58.391602 135.0 59.012402 359.0 71.012398 267.0 76.643799 143.0 78.957497 190.0 83.049202 144.0 85.027901 283.0 101.023003 212.0 118.003799 154.0 125.023201 147.0 149.964996 150.0 171.101395 404.0 188.292496 147.0 209.117203 781.0 220.587402 164.0 327.2164 999.0 429.247711 273.0 489.269989 578.0 531.284424 409.0 591.298706 258.0 651.320923 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346919 PEPMASS=247.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GalacturonicAcid (delta mass: 54.005 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1691_Ld1s_plus_ABX_gut_P79_20200814210351:scan:82 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346919 SCANS=25380 50.661598 75.0 51.740898 83.0 53.450298 84.0 59.008701 347.0 68.421501 79.0 71.008904 544.0 74.0196 114.0 76.922798 79.0 76.933502 80.0 78.954803 999.0 86.429398 89.0 87.053497 128.0 88.037498 136.0 89.021599 260.0 92.926399 247.0 94.9235 107.0 96.5392 101.0 96.968697 589.0 101.004303 438.0 101.023399 272.0 110.897797 206.0 110.984398 302.0 113.0345 421.0 115.002296 183.0 115.019997 683.0 119.033997 285.0 128.034698 171.0 131.014999 865.0 131.045303 126.0 131.081802 205.0 132.029602 103.0 157.030197 140.0 159.746597 81.0 173.103394 186.0 174.860397 153.0 185.056503 162.0 187.041306 657.0 247.026001 546.0 247.063202 708.0 247.089203 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346920 PEPMASS=331.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 94.0422 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346920 SCANS=25381 57.033699 99.0 59.012699 287.0 69.033501 120.0 71.012604 219.0 71.049103 89.0 72.992104 433.0 73.028198 282.0 75.007599 240.0 81.033401 115.0 83.049004 95.0 85.028397 237.0 87.0075 214.0 87.044098 170.0 89.023102 148.0 95.049103 89.0 97.028397 172.0 99.007401 98.0 99.043999 174.0 101.023499 165.0 109.028198 98.0 109.064903 128.0 111.0075 102.0 111.044098 226.0 113.023201 126.0 115.038696 201.0 121.064796 100.0 123.080101 93.0 125.023598 100.0 125.059898 165.0 127.038597 86.0 131.034393 93.0 135.080795 102.0 137.059998 175.0 139.075394 95.0 141.018402 163.0 141.054703 105.0 149.060394 100.0 149.095703 240.0 151.075699 102.0 153.0914 104.0 193.086502 163.0 220.475693 439.0 251.091705 100.0 269.102997 272.0 269.136292 175.0 287.111511 90.0 313.091705 216.0 313.129089 107.0 331.101593 832.0 331.139404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346921 PEPMASS=441.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 232.1307 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:8308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346921 SCANS=25382 59.012901 259.0 62.3466 55.0 69.956398 62.0 71.0131 272.0 73.028702 107.0 76.037498 52.0 83.013199 80.0 85.0289 77.0 89.023903 151.0 91.913498 191.0 100.743202 57.0 101.024101 427.0 106.813698 70.0 111.051598 72.0 113.024498 163.0 116.821297 54.0 120.662201 61.0 122.350601 56.0 123.0084 62.0 125.0242 136.0 130.062698 58.0 149.585098 71.0 161.045898 140.0 169.014404 127.0 169.748199 66.0 179.096405 69.0 179.104095 58.0 191.741592 56.0 193.050598 105.0 216.085098 60.0 245.694305 61.0 249.134293 999.0 250.136307 87.0 278.40979 60.0 289.070892 133.0 299.031891 71.0 299.991211 74.0 300.999207 327.0 302.003387 82.0 311.524902 59.0 312.240906 60.0 332.159698 67.0 343.457886 58.0 351.967285 62.0 353.2258 54.0 366.091492 72.0 390.820587 65.0 395.192108 526.0 401.815308 63.0 439.05899 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346922 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Glu (delta mass: 129.0428 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346922 SCANS=25383 82.029602 16.0 112.040001 12.0 127.0513 287.0 128.035202 998.0 145.061996 24.0 146.0457 42.0 147.045105 25.0 164.071304 87.0 180.066498 24.0 194.093506 14.0 195.078598 21.0 213.086899 17.0 214.086502 20.0 231.114197 54.0 238.083206 19.0 239.067093 76.0 257.077209 50.0 259.262512 10.0 275.10379 999.0 293.114197 19.0 316.166107 12.0 342.10849 10.0 342.147614 39.0 360.156403 16.0 386.135101 54.0 404.143311 45.0 422.155304 251.0 422.246094 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346923 PEPMASS=827.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 324.1061 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:6130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346923 SCANS=25384 59.011799 171.0 101.009903 97.0 141.012299 268.0 143.983398 97.0 161.041306 999.0 179.059402 171.0 281.080109 171.0 323.090607 171.0 341.104004 658.0 383.149597 171.0 425.136688 268.0 443.147705 439.0 485.178711 97.0 503.151398 853.0 545.181213 268.0 587.195984 439.0 605.194214 268.0 663.165527 97.0 665.222778 512.0 685.941528 97.0 688.103821 97.0 688.760193 97.0 688.863525 97.0 689.15863 97.0 689.822815 97.0 699.286072 97.0 704.935303 171.0 706.877014 97.0 707.220825 439.0 707.774109 97.0 708.840088 97.0 719.253906 97.0 719.378296 171.0 723.190491 97.0 725.346375 97.0 726.7854 97.0 730.932495 97.0 731.217529 97.0 742.823792 97.0 743.655212 97.0 748.765076 97.0 749.018921 97.0 749.23053 341.0 749.742188 97.0 758.804993 97.0 767.240784 171.0 796.417297 171.0 809.263611 97.0 827.281921 341.0 827.520386 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346924 PEPMASS=572.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 329.0524 Da; putative annotation: Adenosine 5'-monophosphate; putative formula: C10H12N5O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_17:scan:6677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346924 SCANS=25385 78.9123 12.0 78.957901 999.0 96.968498 207.0 110.984299 36.0 121.1007 10.0 134.046097 68.0 150.979294 19.0 156.957703 10.0 158.924393 157.0 174.979294 65.0 192.9897 19.0 207.005707 32.0 211.000595 33.0 225.016403 31.0 226.741806 13.0 243.026993 77.0 272.956787 310.0 304.98291 934.0 328.044891 240.0 346.055389 513.0 408.011292 578.0 492.116608 12.0 572.079712 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346925 PEPMASS=376.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 183.1734 Da; putative annotation: N/A; putative formula: C10H21N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:13093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346925 SCANS=25386 44.370399 107.0 55.589199 104.0 59.014198 349.0 65.616898 115.0 71.014 132.0 71.693703 111.0 73.029701 137.0 85.030403 115.0 88.924004 153.0 89.024902 329.0 92.100601 109.0 101.024002 226.0 113.024902 203.0 119.035004 222.0 145.099396 385.0 161.045395 166.0 179.056396 723.0 200.176498 266.0 221.067703 341.0 244.166397 999.0 283.328003 119.0 286.1745 112.0 316.191986 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346926 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:9044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346926 SCANS=25387 59.0131 638.0 60.203701 22.0 71.013298 137.0 79.228203 24.0 83.040001 25.0 85.029099 42.0 89.023903 175.0 91.9142 53.0 92.182503 31.0 96.7295 25.0 99.044998 76.0 101.0242 73.0 109.029503 93.0 112.286301 28.0 113.024399 68.0 119.035103 82.0 135.008606 308.0 135.044998 128.0 151.003494 499.0 152.006897 61.0 153.019196 502.0 153.024902 30.0 165.056 121.0 165.128601 62.0 172.428894 27.0 177.019302 29.0 195.066406 68.0 196.744797 25.0 198.746704 29.0 207.138702 131.0 209.118195 284.0 210.122406 67.0 211.814407 30.0 225.150101 98.0 240.942398 28.0 242.058899 78.0 243.066696 76.0 251.129501 76.0 252.2603 27.0 256.237701 26.0 261.126495 30.0 269.139404 999.0 270.142914 172.0 287.056488 207.0 288.060486 32.0 297.062195 75.0 405.119598 75.0 449.108093 30.0 449.203186 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346927 PEPMASS=229.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 60.0942 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_24HRS_E_LIPID_067_NEG_24Mar16_Legolas_Mclass:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346927 SCANS=25388 105.933197 305.0 125.146004 109.0 126.185402 258.0 151.048706 464.0 169.065399 999.0 183.248901 338.0 185.236496 317.0 186.077194 139.0 201.349304 788.0 211.134094 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346928 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346928 SCANS=25389 146.319901 68.0 148.052902 398.0 149.059097 999.0 149.072006 93.0 149.097702 169.0 149.571198 68.0 153.360794 68.0 156.520493 68.0 157.053406 203.0 158.060196 169.0 159.067993 93.0 160.040298 237.0 160.847397 466.0 161.0009 68.0 161.048294 279.0 162.057007 254.0 162.069794 68.0 162.227203 68.0 162.239594 119.0 163.578094 68.0 164.046204 135.0 164.081894 161.0 167.153107 68.0 168.889893 68.0 172.231003 68.0 175.362 68.0 176.069199 237.0 176.420303 68.0 176.767899 68.0 178.338501 68.0 178.940399 68.0 179.421997 68.0 180.924194 68.0 181.961899 68.0 182.241898 68.0 183.304199 68.0 189.758408 68.0 191.770599 68.0 194.081894 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346929 PEPMASS=533.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 358.1453 Da; putative annotation: N/A; putative formula: C17H26O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC29:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346929 SCANS=25390 56.209301 39.0 71.012199 209.0 75.007301 101.0 78.903999 42.0 79.154503 51.0 83.012398 408.0 85.027901 332.0 87.007103 66.0 91.9049 201.0 95.012398 104.0 97.028198 46.0 99.007401 113.0 113.023201 640.0 115.658798 48.0 120.144501 64.0 121.028397 248.0 136.051804 80.0 140.150299 54.0 164.835907 49.0 167.1147 60.0 175.024704 254.0 209.738297 58.0 242.383896 51.0 278.088593 51.0 357.135406 590.0 358.140106 67.0 533.168213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346930 PEPMASS=365.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 140.0393 Da; putative annotation: N/A; putative formula: C7H9OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346930 SCANS=25391 57.0336 224.0 59.012798 894.0 71.012802 832.0 72.991997 733.0 73.028397 384.0 75.007698 357.0 78.958 309.0 80.964203 526.0 83.012703 289.0 85.028397 795.0 87.007698 846.0 89.0233 282.0 96.959099 451.0 97.028503 408.0 99.007698 423.0 99.924698 264.0 100.039299 348.0 101.0233 487.0 103.919296 579.0 109.028603 232.0 110.023697 231.0 111.007797 295.0 112.039398 410.0 113.023499 764.0 115.002602 268.0 116.927399 304.0 124.039398 424.0 127.0392 265.0 129.018204 375.0 136.039505 277.0 139.0392 238.0 143.034195 224.0 146.960403 254.0 150.055099 325.0 170.045105 241.0 174.091797 261.0 174.955704 657.0 190.087402 234.0 190.123398 228.0 210.648102 225.0 232.097595 217.0 233.129105 236.0 234.113403 269.0 235.925705 283.0 277.119293 380.0 321.108795 515.0 364.07019 314.0 364.117004 513.0 365.062592 266.0 365.097992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346931 PEPMASS=819.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 450.3167 Da; putative annotation: N/A; putative formula: C27H46O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346931 SCANS=25392 59.012798 329.0 59.708302 216.0 60.169102 229.0 64.709602 204.0 67.306602 222.0 70.106598 231.0 71.012901 629.0 71.823898 222.0 72.992104 614.0 73.328003 233.0 74.043999 197.0 75.007698 471.0 76.460999 223.0 82.522301 219.0 83.256798 271.0 85.028603 289.0 90.583 286.0 113.023499 999.0 122.298401 232.0 148.235901 219.0 174.6474 229.0 182.0513 237.0 186.472504 217.0 213.829193 344.0 243.176605 235.0 351.057495 476.0 364.495789 224.0 444.540985 259.0 525.745728 229.0 598.935913 287.0 598.995728 223.0 622.163086 297.0 766.870728 290.0 800.750183 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346932 PEPMASS=459.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346932 SCANS=25393 71.013802 91.0 73.029404 13.0 85.029404 24.0 87.008698 12.0 89.024399 707.0 89.027702 29.0 89.029198 20.0 95.013802 11.0 101.024399 107.0 113.024498 74.0 117.055702 12.0 119.035004 71.0 133.050705 342.0 135.066406 92.0 143.035004 12.0 147.916504 11.0 161.045502 16.0 179.056198 24.0 202.078796 127.0 202.095901 30.0 202.100601 16.0 297.119202 999.0 297.136993 13.0 297.149689 12.0 369.140289 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346933 PEPMASS=552.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 293.3478 Da; putative annotation: N/A; putative formula: C21H43NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:11704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346933 SCANS=25394 78.958702 922.0 96.960403 175.0 96.969398 252.0 130.789307 167.0 152.995697 437.0 164.498703 175.0 178.279907 330.0 180.689407 178.0 194.923004 161.0 211.110504 167.0 223.001007 777.0 224.072601 254.0 238.376495 160.0 241.0121 448.0 255.2332 999.0 259.023712 228.0 297.036285 214.0 315.258606 166.0 367.536804 168.0 378.233398 666.0 493.350494 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346934 PEPMASS=233.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ63_neg_1:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346934 SCANS=25395 51.1381 189.0 51.5868 163.0 56.518902 158.0 59.012699 409.0 60.849602 197.0 65.170898 161.0 69.033699 186.0 71.012901 292.0 72.991699 244.0 73.028397 303.0 73.286797 160.0 75.007698 240.0 75.666298 174.0 83.049301 301.0 85.028397 429.0 87.007797 898.0 87.044197 215.0 90.499702 197.0 97.028397 357.0 99.044403 304.0 101.023399 293.0 109.028999 211.0 127.075302 185.0 128.891907 226.0 131.034698 268.0 171.065506 346.0 189.140503 486.0 225.135895 334.0 225.157806 251.0 232.924606 195.0 233.068405 837.0 233.098404 321.0 233.129395 340.0 233.154495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346935 PEPMASS=495.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 152.0052 Da; putative annotation: N/A; putative formula: C14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346935 SCANS=25396 50.070301 70.0 52.064499 68.0 57.982101 76.0 58.085499 65.0 59.013199 184.0 59.768902 76.0 60.2579 81.0 60.469101 68.0 63.952801 65.0 64.8591 69.0 68.464401 78.0 68.878304 79.0 71.013199 164.0 73.6922 80.0 80.738098 67.0 82.307404 79.0 84.108704 81.0 89.0242 176.0 101.0243 139.0 101.6092 74.0 107.596703 80.0 113.024498 108.0 114.466599 75.0 125.024696 96.0 147.266495 80.0 161.808594 91.0 169.014206 211.0 211.460205 81.0 222.316696 84.0 233.345398 89.0 238.604797 86.0 256.8508 82.0 271.108704 999.0 272.112213 182.0 278.351898 81.0 315.051208 443.0 316.054901 103.0 319.975006 109.0 327.124298 184.0 375.419891 88.0 380.718597 95.0 390.085785 100.0 433.542786 87.0 455.764587 93.0 495.129486 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346936 PEPMASS=532.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 225.9208 Da; putative annotation: N/A; putative formula: H-2N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346936 SCANS=25397 51.777 52.0 58.052799 51.0 59.012501 74.0 71.012604 212.0 73.244301 53.0 75.792503 56.0 82.313797 66.0 85.028099 151.0 89.023201 98.0 101.023003 198.0 113.0233 630.0 124.006104 92.0 130.982697 136.0 143.033997 83.0 146.960098 164.0 158.977203 332.0 161.044296 141.0 164.926498 100.0 174.708801 77.0 174.955307 999.0 183.636002 64.0 183.758408 62.0 191.055695 95.0 198.831604 67.0 288.937408 323.0 304.914886 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346937 PEPMASS=1131.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 950.5802 Da; putative annotation: N/A; putative formula: C53H82N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346937 SCANS=25398 50.1371 33.0 59.0131 281.0 67.478798 21.0 69.041397 28.0 71.013199 141.0 72.992699 32.0 73.028801 166.0 85.029198 148.0 86.000504 47.0 87.008301 112.0 87.044601 79.0 89.023903 52.0 91.893303 33.0 93.075401 25.0 99.008003 25.0 101.024399 91.0 103.0401 78.0 104.823196 26.0 110.745201 28.0 113.024399 35.0 115.039902 131.0 127.040497 55.0 131.034897 246.0 141.092102 999.0 143.034698 307.0 145.0504 128.0 163.061005 245.0 169.123306 111.0 187.134903 35.0 205.071701 348.0 208.670197 28.0 247.081604 80.0 272.868591 27.0 291.107391 33.0 311.222412 97.0 451.218689 668.0 479.247009 74.0 621.34967 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346938 PEPMASS=255.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-methoxy-9,10-dihydrophenanthrene-2,7-diol (delta mass: 14.0283 Da; putative annotation: N/A; putative formula: H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346938 SCANS=25399 52.974998 150.0 61.600399 159.0 73.705597 142.0 101.760399 151.0 116.928299 811.0 120.911697 169.0 136.045502 162.0 147.5961 191.0 178.292206 285.0 198.087708 176.0 213.111694 751.0 226.070297 184.0 227.077606 229.0 240.087204 243.0 241.094696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346939 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tegaserod (delta mass: 60.0092 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project03_P1_A_75d3a213-5843-44bf-8cad-7badc8ecffdf_L_006_NEG_12Oct17_Lola-WCSH5805:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346939 SCANS=25400 236.425095 196.0 285.153107 166.0 300.192505 999.0 332.3367 207.0 343.157104 249.0 344.035095 243.0 344.991913 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346940 PEPMASS=506.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 165.0393 Da; putative annotation: N/A; putative formula: C4H11N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:5636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346940 SCANS=25401 59.009102 147.0 61.983299 685.0 62.989799 147.0 63.962799 147.0 73.024399 147.0 81.035599 147.0 84.012802 147.0 87.0056 147.0 89.0215 514.0 101.020599 343.0 138.010498 147.0 141.020096 147.0 161.042496 514.0 163.019302 147.0 164.034698 999.0 165.031601 147.0 179.053299 171.0 191.991699 147.0 196.028107 147.0 200.942398 147.0 205.6091 147.0 210.080704 147.0 221.057404 171.0 222.072006 147.0 224.0177 147.0 236.010498 147.0 244.040298 147.0 263.079315 147.0 284.05661 147.0 287.013214 147.0 304.08371 171.0 310.934906 147.0 316.028503 147.0 326.055511 147.0 327.221313 147.0 337.133911 147.0 339.071991 147.0 348.116699 147.0 355.113495 147.0 363.901611 147.0 368.174194 147.0 383.130493 147.0 421.063812 147.0 443.985687 147.0 445.022797 147.0 446.105591 147.0 474.108002 147.0 474.977509 147.0 488.220795 147.0 506.170288 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346941 PEPMASS=548.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 348.1026 Da; putative annotation: N/A; putative formula: C20H17N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:4812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346941 SCANS=25402 59.380501 16.0 61.925499 14.0 65.039299 28.0 66.486702 14.0 66.9524 14.0 80.6007 15.0 93.034599 42.0 107.037598 605.0 108.045403 105.0 109.0672 15.0 110.411598 14.0 130.210907 14.0 131.992096 16.0 154.065903 35.0 156.081497 37.0 166.066193 29.0 173.180695 15.0 182.060898 217.0 183.069 41.0 184.076706 999.0 184.289001 19.0 196.524506 14.0 263.461395 17.0 349.9151 18.0 354.354614 17.0 476.871307 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346942 PEPMASS=955.636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 696.6132 Da; putative annotation: N/A; putative formula: C40H80N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_6gi_neg:scan:9801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346942 SCANS=25403 67.361397 112.0 78.957901 563.0 86.550499 137.0 92.219101 999.0 96.9683 160.0 103.683998 113.0 111.042297 133.0 123.258499 121.0 173.845703 159.0 194.447906 153.0 236.405807 134.0 241.010101 414.0 491.917908 158.0 793.57843 370.0 835.582275 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346943 PEPMASS=445.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 223.0771 Da; putative annotation: N/A; putative formula: C10H13N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:26:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346943 SCANS=25404 62.893799 36.0 63.776901 38.0 87.118698 41.0 106.027603 64.0 114.055199 149.0 133.014801 113.0 135.066803 178.0 149.034393 93.0 150.041794 93.0 154.061707 142.0 158.0457 66.0 162.517105 48.0 178.072998 909.0 222.063095 999.0 244.047302 47.0 361.017487 46.0 361.128693 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346944 PEPMASS=831.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 572.4818 Da; putative annotation: N/A; putative formula: C38H60N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:3947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346944 SCANS=25405 59.540699 45.0 67.787903 44.0 70.650299 39.0 75.092598 47.0 76.295502 41.0 78.955902 274.0 89.812401 42.0 92.293404 41.0 96.959999 56.0 98.950203 52.0 106.159897 46.0 147.294296 43.0 152.995804 476.0 169.432098 54.0 171.884094 46.0 200.171295 45.0 213.298004 59.0 223.001297 259.0 241.011902 999.0 253.217194 409.0 255.232895 854.0 259.0224 146.0 277.217194 687.0 279.23291 392.0 297.037506 126.0 303.227386 139.0 391.225006 75.0 434.972595 48.0 517.205872 47.0 645.982422 51.0 648.734009 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346945 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346945 SCANS=25406 55.017899 115.0 57.033501 169.0 59.012901 348.0 67.597 105.0 69.033699 146.0 69.797401 110.0 71.012802 195.0 71.049599 143.0 71.8759 111.0 72.991997 491.0 73.028503 274.0 75.007698 321.0 83.0494 183.0 85.028603 320.0 87.007797 399.0 95.049004 196.0 97.028099 187.0 97.144203 119.0 99.008499 125.0 99.044197 201.0 100.039803 140.0 101.023804 216.0 109.029099 120.0 109.064598 175.0 111.612 112.0 113.023201 121.0 113.059898 140.0 121.065201 108.0 123.043999 244.0 125.059898 134.0 127.039299 238.0 137.059998 182.0 139.075699 194.0 151.076096 152.0 165.056503 111.0 169.086105 157.0 207.102203 127.0 219.287903 468.0 219.314697 323.0 269.102905 241.0 285.134491 183.0 287.111511 196.0 291.404602 118.0 295.081207 125.0 295.124298 105.0 303.155304 219.0 313.093414 275.0 313.129913 193.0 331.099792 999.0 331.142914 971.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346946 PEPMASS=653.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 326.1141 Da; putative annotation: 6a,7,8,12a-Tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione; putative formula: C19H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:BP_905_NEG:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346946 SCANS=25407 169.660995 14.0 176.8255 15.0 178.965302 13.0 192.688995 14.0 195.928894 14.0 199.829895 15.0 206.270706 27.0 241.091797 15.0 256.878387 13.0 325.107208 999.0 326.116089 50.0 327.122711 533.0 341.824402 15.0 381.076508 13.0 382.058685 14.0 537.187317 17.0 538.198608 59.0 539.206421 16.0 634.208984 24.0 635.221619 46.0 652.220581 62.0 653.239624 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346947 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 88.0163 Da; putative annotation: D-(+)-Glyceric acid - 30.0 eV; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_69:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346947 SCANS=25408 54.7169 157.0 57.0354 263.0 59.014301 742.0 71.011299 310.0 71.0159 491.0 72.377098 179.0 75.010201 678.0 85.029297 999.0 87.007401 336.0 89.039597 180.0 113.024002 947.0 249.177399 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346948 PEPMASS=457.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 324.194 Da; putative annotation: N/A; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096960_n:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346948 SCANS=25409 57.032902 334.0 59.012199 895.0 69.126404 246.0 71.0121 234.0 73.028 369.0 79.0438 240.0 83.0485 364.0 85.027901 648.0 87.043503 463.0 95.271202 263.0 96.958298 287.0 99.043602 999.0 111.714401 246.0 113.059303 358.0 115.0383 548.0 123.080498 492.0 131.135696 264.0 397.215698 322.0 411.243103 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346949 PEPMASS=597.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 256.0734 Da; putative annotation: N/A; putative formula: C15H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346949 SCANS=25410 83.013802 52.0 85.029503 175.0 87.008698 46.0 89.024399 197.0 92.026703 45.0 93.034599 483.0 95.013802 42.0 97.029503 40.0 99.008797 98.0 101.024399 272.0 109.029503 43.0 113.024498 266.0 119.035103 145.0 119.050301 54.0 121.029602 747.0 125.024399 152.0 133.029602 38.0 135.045197 177.0 136.048492 58.0 137.024506 791.0 139.040207 74.0 143.035004 157.0 145.029602 141.0 151.003693 197.0 151.0401 43.0 152.007095 62.0 153.019501 38.0 161.024506 121.0 161.045593 318.0 163.0401 80.0 173.497192 72.0 176.048096 45.0 179.035202 64.0 179.056107 227.0 197.060898 181.0 199.076401 58.0 202.078796 394.0 202.095901 100.0 202.100601 58.0 221.066696 188.0 227.071396 640.0 245.066803 155.0 263.077301 196.0 281.066711 141.0 287.056 39.0 305.087799 80.0 323.098511 714.0 443.119812 999.0 551.25 48.0 597.151794 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346950 PEPMASS=353.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 140.308 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_36HRS_3_Lipid_012_NEG_23Nov16_Precious_HSS-T3_A924:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346950 SCANS=25411 95.037903 22.0 111.102097 81.0 155.119797 102.0 157.305099 337.0 169.249207 74.0 183.535904 93.0 201.379501 162.0 207.536606 90.0 225.376297 75.0 233.030197 53.0 241.200394 85.0 243.104202 41.0 253.359604 99.0 255.188004 99.0 256.054413 89.0 257.501312 111.0 264.166412 232.0 271.174286 71.0 272.276794 49.0 276.384491 19.0 278.91391 64.0 283.927399 48.0 291.458405 159.0 293.217499 191.0 295.354004 96.0 298.942596 129.0 307.468506 50.0 308.282715 112.0 309.344086 944.0 310.355988 61.0 311.428589 185.0 313.310486 78.0 315.03479 52.0 317.185089 42.0 325.417786 197.0 326.273987 164.0 335.346802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346951 PEPMASS=521.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 192.0264 Da; putative annotation: N/A; putative formula: C10H10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:8728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346951 SCANS=25412 50.9174 147.0 54.604698 161.0 59.0131 467.0 61.307999 127.0 61.872799 136.0 65.942497 155.0 71.104401 150.0 73.0289 221.0 76.252899 174.0 77.683998 141.0 83.049698 259.0 101.0243 259.0 104.316803 182.0 106.447998 157.0 112.985298 222.0 116.190697 154.0 120.469597 159.0 121.029297 658.0 125.0242 204.0 128.169998 137.0 129.296707 161.0 133.029602 181.0 150.031906 386.0 162.428696 159.0 164.047806 252.0 165.055603 999.0 178.812393 171.0 195.065903 449.0 199.129303 186.0 205.087006 286.0 240.253906 167.0 264.759186 176.0 305.517609 181.0 327.124298 331.0 327.14389 231.0 329.140106 248.0 329.502289 187.0 339.12381 204.0 340.129608 185.0 354.106903 188.0 362.781006 177.0 371.113586 262.0 457.400208 201.0 467.493286 199.0 475.197113 924.0 521.162476 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346952 PEPMASS=537.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 195.1149 Da; putative annotation: N/A; putative formula: C13H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC01:scan:43979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346952 SCANS=25413 342.164703 829.0 463.281006 494.0 491.253815 386.0 491.274902 196.0 491.274902 340.0 491.274902 458.0 491.278412 628.0 491.281891 618.0 491.975891 170.0 492.134491 335.0 492.272003 319.0 492.282593 191.0 492.289612 608.0 492.412994 206.0 492.84671 118.0 493.298309 608.0 493.573608 160.0 519.2677 695.0 519.271301 479.0 519.274902 299.0 519.274902 999.0 520.270996 309.0 537.365601 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346953 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 248.1053 Da; putative annotation: N/A; putative formula: C7H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346953 SCANS=25414 57.033501 189.0 59.012798 672.0 69.033401 201.0 71.012703 207.0 72.992104 499.0 73.028503 601.0 75.007698 174.0 81.033203 184.0 83.049103 196.0 85.028999 275.0 87.007698 447.0 87.043999 165.0 95.0494 223.0 97.028397 324.0 99.008202 225.0 101.023697 286.0 109.028297 206.0 109.064903 209.0 111.043503 316.0 113.023102 224.0 123.043999 271.0 125.059799 216.0 137.059998 216.0 137.096298 178.0 139.038696 282.0 149.060104 192.0 151.076202 294.0 163.075897 193.0 177.091202 271.0 187.112701 183.0 189.091797 260.0 193.088104 174.0 203.107193 184.0 205.085602 177.0 215.072601 169.0 215.106995 233.0 218.819702 784.0 218.846893 572.0 243.103302 197.0 247.066406 177.0 247.097107 201.0 273.115387 176.0 275.131409 177.0 287.128815 181.0 289.141113 182.0 331.121094 181.0 377.161194 226.0 393.157104 228.0 395.173889 173.0 439.161713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346954 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 320.1264 Da; putative annotation: N/A; putative formula: C12H17N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346954 SCANS=25415 57.0336 251.0 59.012901 559.0 69.033699 155.0 71.013 219.0 72.665199 156.0 72.992104 473.0 73.028603 941.0 75.007797 280.0 83.0131 175.0 83.049301 209.0 85.028397 257.0 87.007797 447.0 87.043999 247.0 97.028503 385.0 97.0653 194.0 99.007797 201.0 99.044098 180.0 101.023697 203.0 109.028702 202.0 109.065002 156.0 113.023102 214.0 123.044098 268.0 125.023903 227.0 127.039299 159.0 135.0448 171.0 137.059998 248.0 139.076401 154.0 143.034393 205.0 147.080597 199.0 149.060699 236.0 149.096695 156.0 151.076202 151.0 153.055801 158.0 163.075394 259.0 165.056198 149.0 173.096405 162.0 175.041 160.0 180.249298 151.0 205.088196 175.0 215.107407 166.0 218.715698 391.0 218.742905 999.0 245.115997 192.0 269.12149 234.0 287.633514 147.0 301.144897 179.0 303.140015 229.0 317.142212 144.0 343.157196 171.0 481.163513 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346955 PEPMASS=221.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 60.0769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D163_NEG:scan:3712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346955 SCANS=25416 52.6675 69.0 64.404404 79.0 65.092697 63.0 68.525002 66.0 71.013298 97.0 71.434601 68.0 72.3992 68.0 73.029099 999.0 75.432297 70.0 85.028999 271.0 101.023804 93.0 101.486702 73.0 112.3881 68.0 113.023697 118.0 114.929604 80.0 120.203697 69.0 131.034195 93.0 144.117996 76.0 145.9879 67.0 146.081604 136.0 147.084702 283.0 161.045105 985.0 178.983307 354.0 221.030106 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346956 PEPMASS=391.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 228.0992 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:9_Schmitt_Kopplin_A_Neg_MS2_1_28_07_2021:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346956 SCANS=25417 59.014099 493.0 59.0172 136.0 59.019501 53.0 69.0327 82.0 71.015404 53.0 75.0075 111.0 79.054298 82.0 79.055199 82.0 81.0317 53.0 81.035301 53.0 81.036301 53.0 84.022003 53.0 85.027702 82.0 85.029602 53.0 89.019699 53.0 89.022598 164.0 89.024498 111.0 89.027397 53.0 89.028397 53.0 95.086899 53.0 97.0653 999.0 97.069298 169.0 97.072304 82.0 99.043701 111.0 101.025597 111.0 103.038597 271.0 103.040703 247.0 119.030998 53.0 119.032097 53.0 121.065804 53.0 123.044197 53.0 127.041199 53.0 137.096207 53.0 139.077103 136.0 145.049698 329.0 145.054596 53.0 145.057007 53.0 155.107605 53.0 163.075104 53.0 163.077698 82.0 181.077896 53.0 181.080597 82.0 181.083405 329.0 181.086105 818.0 181.099899 53.0 243.124298 82.0 287.105286 82.0 287.114014 354.0 287.120911 193.0 287.12439 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346957 PEPMASS=317.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 136.4282 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S007:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346957 SCANS=25418 101.023399 46.0 102.056396 23.0 119.034103 62.0 128.032394 52.0 129.037704 26.0 131.031403 72.0 132.063599 80.0 133.051102 592.0 134.053299 67.0 135.015305 13.0 136.015198 40.0 138.0233 40.0 143.070602 454.0 144.033096 138.0 144.066605 170.0 145.068405 14.0 161.047104 43.0 163.061493 101.0 173.051407 60.0 179.056503 289.0 179.066803 62.0 181.071304 999.0 311.118713 471.0 312.054504 80.0 312.105713 60.0 312.120697 30.0 313.001099 81.0 313.117188 362.0 314.039307 40.0 314.110809 60.0 315.091797 182.0 315.127289 532.0 316.067993 40.0 316.089386 61.0 316.110687 223.0 316.147095 61.0 317.072205 122.0 317.102386 162.0 317.132599 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346958 PEPMASS=547.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 206.0798 Da; putative annotation: N/A; putative formula: C9H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346958 SCANS=25419 50.0242 13.0 61.938702 14.0 71.013298 93.0 71.802498 13.0 73.028999 122.0 80.266403 12.0 83.013199 38.0 84.955002 13.0 85.028801 50.0 87.007896 13.0 88.2379 15.0 89.023804 102.0 91.0896 12.0 96.2267 12.0 97.0289 125.0 97.240799 15.0 101.023804 324.0 103.0392 21.0 113.023804 40.0 114.519699 12.0 115.0392 38.0 116.903603 12.0 119.034103 47.0 125.023399 20.0 143.034302 28.0 145.049606 40.0 149.595306 14.0 161.044693 215.0 163.060303 144.0 173.463699 19.0 196.078506 14.0 197.089203 14.0 205.070694 999.0 233.066101 15.0 247.081406 120.0 250.153702 15.0 307.101715 22.0 310.037292 14.0 324.059906 15.0 325.11261 175.0 332.428589 14.0 367.122986 115.0 367.146393 24.0 409.133209 497.0 427.144012 42.0 487.164886 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346959 PEPMASS=287.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 151.1097 Da; putative annotation: N/A; putative formula: C8H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_5a_NEG:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346959 SCANS=25420 57.033501 16.0 59.0126 22.0 72.991898 11.0 75.007698 14.0 78.917397 14.0 78.957901 13.0 79.956299 33.0 80.0495 281.0 80.915802 15.0 80.963997 17.0 81.033401 28.0 83.049103 215.0 87.007797 14.0 96.958801 36.0 97.064697 13.0 99.080704 13.0 106.028702 70.0 108.0811 14.0 116.994698 14.0 124.039398 185.0 125.095703 15.0 127.039803 13.0 133.064804 14.0 135.080902 13.0 136.075897 999.0 136.084793 18.0 150.018906 209.0 154.991592 14.0 179.143097 22.0 182.986603 20.0 185.152496 12.0 207.102097 17.0 215.118607 54.0 220.300797 54.0 220.983398 25.0 225.186096 26.0 226.992401 13.0 227.034805 23.0 227.166504 11.0 229.144394 22.0 243.1129 183.0 243.139801 46.0 246.999695 11.0 255.159195 20.0 266.985413 25.0 286.976501 23.0 287.040985 18.0 287.102905 393.0 287.186707 167.0 287.223206 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346960 PEPMASS=1301.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1122.3255 Da; putative annotation: N/A; putative formula: C78H42N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_2:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346960 SCANS=25421 83.012398 187.0 84.373497 61.0 85.028 94.0 85.562599 63.0 87.007599 78.0 89.023102 160.0 92.926598 101.0 96.958801 150.0 97.028198 322.0 101.023003 967.0 110.973999 177.0 113.023102 312.0 113.801598 64.0 115.039001 93.0 119.0336 106.0 125.0224 85.0 143.0336 341.0 161.044495 999.0 163.2845 68.0 179.054993 245.0 203.054993 124.0 221.066193 267.0 320.559906 95.0 383.121399 118.0 419.793793 79.0 495.236603 87.0 727.486328 91.0 890.507812 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346961 PEPMASS=310.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 161.9239 Da; putative annotation: N/A; putative formula: H-2N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F3:scan:67 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346961 SCANS=25422 59.013199 36.0 69.034103 120.0 71.013397 26.0 72.992699 44.0 73.029099 11.0 85.029099 15.0 87.0084 26.0 87.044899 739.0 89.0242 68.0 99.008598 24.0 101.024399 28.0 113.024597 926.0 129.019394 20.0 130.050903 12.0 131.035095 999.0 149.0457 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346962 PEPMASS=289.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346962 SCANS=25423 55.0182 47.0 57.033901 48.0 59.013199 140.0 69.034103 66.0 71.013397 471.0 72.992699 132.0 75.008598 59.0 81.034302 61.0 83.013397 54.0 83.049896 59.0 85.029297 276.0 87.008598 227.0 93.034401 49.0 95.013702 86.0 95.0504 55.0 97.029404 151.0 99.008598 162.0 99.044998 93.0 109.029404 120.0 111.008698 43.0 111.045197 94.0 113.024597 202.0 115.003799 401.0 117.019302 38.0 123.045197 124.0 125.024399 126.0 127.0037 45.0 127.0401 53.0 129.019501 62.0 131.034897 125.0 135.030197 55.0 137.024597 47.0 139.0401 59.0 141.019806 128.0 151.039398 45.0 153.019501 128.0 155.035095 52.0 157.014206 127.0 167.034698 124.0 169.013794 60.0 171.030197 199.0 174.016907 999.0 175.024704 857.0 185.045395 59.0 197.045593 45.0 199.024796 77.0 201.040405 67.0 229.035294 78.0 289.056488 597.0 289.092712 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346963 PEPMASS=416.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 267.0718 Da; putative annotation: N/A; putative formula: C16H13NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346963 SCANS=25424 59.019001 500.0 61.984402 999.0 71.012299 500.0 87.003799 428.0 89.023598 999.0 101.024002 999.0 107.030701 428.0 112.035698 428.0 113.0271 428.0 114.027397 428.0 119.031898 999.0 128.032303 500.0 131.040894 999.0 149.053406 500.0 161.045395 428.0 179.052094 999.0 219.001801 428.0 221.069794 999.0 271.890198 428.0 296.014191 428.0 301.936096 428.0 334.14679 428.0 356.111786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346964 PEPMASS=421.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 162.0554 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:5827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346964 SCANS=25425 59.0144 64.0 60.9935 64.0 61.987499 64.0 70.305603 55.0 78.958504 744.0 80.9161 64.0 85.027603 55.0 96.9674 422.0 100.979897 55.0 119.031502 55.0 125.031403 55.0 138.977402 64.0 141.039398 55.0 143.037506 55.0 156.991806 55.0 159.009201 64.0 160.962799 55.0 174.990295 55.0 196.969498 64.0 199.0103 55.0 206.997299 55.0 216.996597 55.0 225.989899 55.0 226.956406 55.0 238.947998 55.0 240.207504 55.0 241.007599 319.0 246.936493 55.0 259.026398 255.0 292.979187 64.0 300.900513 55.0 301.044403 64.0 314.879303 55.0 316.952515 55.0 325.006989 55.0 327.113312 55.0 338.915192 55.0 343.044006 191.0 346.054413 55.0 355.063812 55.0 358.110413 55.0 358.924713 55.0 361.047211 504.0 362.249786 55.0 365.088013 55.0 378.02829 55.0 393.075195 55.0 401.830688 55.0 419.77771 55.0 421.077301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346965 PEPMASS=398.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 219.0755 Da; putative annotation: N/A; putative formula: C9H9N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:3358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346965 SCANS=25426 44.996601 343.0 57.973999 656.0 59.013401 999.0 61.988602 656.0 71.014397 343.0 73.032402 343.0 83.0103 343.0 85.0289 343.0 87.007401 343.0 88.010498 343.0 89.027298 656.0 90.0233 281.0 90.166 281.0 94.919098 343.0 95.977699 281.0 97.031097 656.0 100.002197 281.0 101.025101 999.0 105.986099 281.0 108.733902 281.0 110.999397 343.0 112.036797 656.0 113.0252 656.0 114.024002 281.0 115.037697 343.0 117.010201 343.0 119.034599 343.0 143.034195 343.0 149.037506 343.0 155.003204 343.0 160.029907 343.0 161.046707 656.0 170.050797 343.0 176.811401 343.0 177.005798 343.0 179.055405 656.0 188.058899 343.0 218.0746 343.0 277.922211 281.0 279.999512 343.0 289.915588 281.0 292.102112 281.0 298.149902 281.0 300.055389 281.0 301.971893 281.0 310.119507 281.0 313.14621 281.0 313.96991 281.0 332.004303 343.0 398.224701 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346966 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_033:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346966 SCANS=25427 50.0812 313.0 53.903198 261.0 57.034401 572.0 59.0135 968.0 69.0345 258.0 71.013603 340.0 72.992599 999.0 73.029404 490.0 80.479301 250.0 83.0495 392.0 85.029198 522.0 87.008598 681.0 87.044601 415.0 95.050201 473.0 99.0439 308.0 101.024101 340.0 108.558701 270.0 109.029602 328.0 109.065598 555.0 111.044601 383.0 121.065399 404.0 123.081398 453.0 125.061302 391.0 130.086395 237.0 131.038803 270.0 135.082794 849.0 137.059998 501.0 149.064499 280.0 156.225693 296.0 161.098206 625.0 163.077606 426.0 165.056793 296.0 167.070694 370.0 178.287994 316.0 179.072601 292.0 179.106796 492.0 223.097198 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346967 PEPMASS=977.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 798.433 Da; putative annotation: N/A; putative formula: C45H54N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346967 SCANS=25428 71.012901 641.0 75.566902 115.0 89.0233 999.0 97.029099 107.0 101.023499 712.0 113.023499 415.0 119.034103 199.0 132.672897 153.0 161.0448 258.0 179.054993 189.0 217.676804 125.0 225.115906 165.0 225.137299 228.0 248.037506 133.0 941.509521 275.0 977.491699 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346968 PEPMASS=288.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 109.8923 Da; putative annotation: N/A; putative formula: H-2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:5188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346968 SCANS=25429 24.8272 95.0 46.550701 95.0 59.013599 457.0 60.813301 95.0 72.448097 95.0 73.574402 86.0 75.814499 86.0 78.958199 457.0 96.966103 714.0 98.436401 95.0 106.987701 352.0 113.263397 95.0 115.567596 86.0 119.016502 162.0 119.421204 105.0 123.471497 95.0 149.058304 457.0 161.038605 428.0 162.091995 495.0 173.503601 95.0 175.043503 428.0 179.055405 504.0 180.912903 637.0 191.341797 95.0 191.969803 95.0 196.902206 676.0 197.907898 419.0 198.902695 875.0 199.920807 390.0 205.7061 114.0 207.133194 95.0 207.537292 143.0 214.961105 114.0 216.917297 285.0 219.860703 143.0 222.229294 95.0 232.922806 714.0 233.918198 695.0 234.923004 362.0 236.882507 409.0 244.218597 152.0 244.805695 152.0 245.0448 400.0 245.118301 381.0 247.171204 409.0 247.373306 285.0 270.940308 228.0 274.88501 999.0 287.518585 228.0 288.954102 476.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346969 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 202.1364 Da; putative annotation: N/A; putative formula: C7H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_044:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346969 SCANS=25430 57.033501 599.0 59.012699 999.0 69.033501 141.0 71.012703 139.0 71.049004 265.0 72.991798 497.0 73.028198 484.0 83.048897 236.0 85.028198 318.0 87.007401 532.0 87.043404 272.0 97.027802 193.0 97.064102 258.0 99.007103 145.0 99.043602 270.0 109.064201 233.0 111.043404 308.0 113.022499 196.0 113.0588 164.0 115.0382 149.0 121.064102 180.0 123.0439 140.0 123.079697 219.0 125.022797 155.0 125.058899 253.0 135.079498 204.0 137.058594 162.0 137.095093 169.0 139.074997 217.0 149.0952 183.0 151.074997 185.0 161.0961 186.0 163.075195 151.0 163.112 166.0 175.110992 201.0 177.126694 172.0 189.126602 169.0 191.105301 209.0 201.126801 210.0 203.104599 151.0 203.143799 195.0 217.158707 147.0 219.136993 160.0 245.152802 352.0 263.164703 243.0 289.143311 167.0 307.156799 219.0 333.165802 157.0 351.168213 244.0 395.160492 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346970 PEPMASS=406.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scoulerine (delta mass: 79.9208 Da; putative annotation: N/A; putative formula: O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:10080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346970 SCANS=25431 294.118591 130.0 295.084503 15.0 324.123413 217.0 325.110504 38.0 326.148712 999.0 327.132111 167.0 328.196106 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346971 PEPMASS=389.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 146.0489 Da; putative annotation: N/A; putative formula: C6H11O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346971 SCANS=25432 52.803699 17.0 59.012901 30.0 71.013199 17.0 72.982101 15.0 72.992104 28.0 74.7799 17.0 75.007698 20.0 75.021301 14.0 78.9179 129.0 78.958 25.0 79.9561 25.0 80.915901 97.0 80.964104 63.0 85.028603 19.0 87.008003 24.0 96.959099 657.0 110.9748 106.0 126.8936 28.0 126.904198 588.0 126.9123 10.0 138.439804 20.0 138.969498 48.0 145.012207 19.0 218.776199 56.0 219.576599 87.0 225.007294 366.0 230.775803 28.0 230.810196 30.0 235.377106 16.0 243.018097 44.0 262.769104 18.0 285.028687 55.0 303.160004 24.0 309.693787 37.0 309.731689 55.0 388.663391 304.0 389.076691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346972 PEPMASS=212.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 45.9866 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_3-neg:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346972 SCANS=25433 65.1054 94.0 68.2369 19.0 77.443398 17.0 78.9897 21.0 82.292999 39.0 92.152702 51.0 97.027496 46.0 97.987503 19.0 108.204803 32.0 111.123299 25.0 124.033501 19.0 125.392899 27.0 129.130905 62.0 130.0159 101.0 139.074005 17.0 139.983002 49.0 144.085907 61.0 146.111603 196.0 147.133606 22.0 148.0728 617.0 149.169296 72.0 151.958694 47.0 153.091599 164.0 154.089294 78.0 155.060303 27.0 157.241699 17.0 159.872604 999.0 167.029007 308.0 168.020599 945.0 169.033707 355.0 169.933105 142.0 170.975296 39.0 179.060501 22.0 180.071899 35.0 181.147995 37.0 182.218002 59.0 183.052094 52.0 184.102707 234.0 185.037094 135.0 190.200394 152.0 192.154694 45.0 193.177902 108.0 194.043793 362.0 195.106796 84.0 196.020294 127.0 197.080795 189.0 197.977905 62.0 203.117294 46.0 211.096298 430.0 212.149994 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346973 PEPMASS=427.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 190.0272 Da; putative annotation: N/A; putative formula: C3H6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_007:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346973 SCANS=25434 57.0341 336.0 59.012901 648.0 63.7346 299.0 69.286003 313.0 72.992302 423.0 75.007599 999.0 85.0289 338.0 87.007896 501.0 98.647797 308.0 104.702202 361.0 113.023003 386.0 124.799599 334.0 188.145004 286.0 191.8965 296.0 237.060806 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346974 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 230.0586 Da; putative annotation: N/A; putative formula: C6H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_105:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346974 SCANS=25435 57.0345 693.0 57.9981 234.0 59.013699 999.0 64.341202 240.0 71.013496 314.0 72.993202 697.0 73.029404 259.0 75.008003 253.0 83.049896 410.0 85.029297 367.0 87.008598 676.0 97.0289 290.0 111.0457 337.0 112.041 287.0 116.927696 632.0 161.097305 326.0 163.077301 307.0 175.0793 269.0 175.113403 288.0 187.078903 367.0 187.115204 740.0 189.093506 313.0 213.1306 397.0 229.043106 347.0 231.102707 369.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346975 PEPMASS=267.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 48.021 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_H9:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346975 SCANS=25436 53.3242 56.0 54.7672 64.0 55.661499 55.0 59.0131 77.0 74.884499 63.0 80.557899 68.0 81.529404 71.0 85.034103 71.0 94.934303 72.0 96.6175 75.0 103.051399 68.0 121.0299 126.0 125.097099 165.0 166.117996 74.0 169.087006 310.0 193.0858 96.0 204.043304 310.0 207.066696 150.0 208.074203 248.0 208.801193 85.0 219.066101 999.0 223.097702 228.0 234.781799 79.0 249.076996 150.0 252.064606 125.0 267.087799 378.0 267.123505 105.0 267.1716 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346976 PEPMASS=1086.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 791.6111 Da; putative annotation: N/A; putative formula: C56H77N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank01:scan:28096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346976 SCANS=25437 295.12851 999.0 473.2789 358.0 640.316406 467.0 908.633118 320.0 908.647522 206.0 908.647522 299.0 908.647522 456.0 909.212708 282.0 909.629517 76.0 909.643921 565.0 909.667908 451.0 910.099182 119.0 910.540222 136.0 910.650513 380.0 953.458496 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346977 PEPMASS=431.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 94.0817 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8955:TQC17_MS2_DDA_x2_NEG_117:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346977 SCANS=25438 67.678802 222.0 87.456398 320.0 92.356598 512.0 93.076897 284.0 99.924202 906.0 115.919296 363.0 116.9272 371.0 171.416794 308.0 174.927597 289.0 431.189911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346978 PEPMASS=962.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 781.6072 Da; putative annotation: N/A; putative formula: C46H87NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346978 SCANS=25439 68.994598 629.0 71.012703 480.0 73.028397 254.0 85.028503 433.0 87.007599 372.0 89.0233 543.0 101.023102 449.0 103.039001 381.0 110.692101 168.0 112.984703 999.0 115.0392 370.0 115.919502 225.0 117.374603 145.0 126.327599 162.0 127.038696 188.0 131.0336 333.0 143.034195 486.0 145.0495 251.0 162.176697 166.0 163.060806 774.0 203.259903 151.0 205.071106 590.0 226.976105 184.0 247.082993 198.0 255.232407 189.0 279.233002 248.0 303.295197 369.0 529.426208 245.0 869.11908 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346979 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304696 Gardnerine (delta mass: 44.0006 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:10772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346979 SCANS=25440 245.151596 55.0 261.194092 86.0 291.197205 30.0 305.174988 417.0 313.172913 63.0 321.150696 238.0 323.189301 999.0 349.162598 33.0 367.180115 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346980 PEPMASS=436.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Glu (delta mass: 203.0808 Da; putative annotation: N/A; putative formula: C9H9N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346980 SCANS=25441 128.035004 32.0 141.067093 50.0 153.067001 46.0 171.078094 24.0 185.057205 261.0 215.068893 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346981 PEPMASS=597.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 416.1486 Da; putative annotation: N/A; putative formula: C15H34N2O3P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096944_n:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346981 SCANS=25442 55.419498 334.0 59.012402 999.0 60.5196 320.0 61.313702 261.0 65.352501 362.0 66.781403 281.0 71.012398 445.0 73.486702 289.0 82.474503 272.0 87.007202 925.0 89.023003 819.0 94.942001 284.0 112.797997 325.0 113.023903 313.0 119.033798 432.0 126.750702 306.0 145.752396 285.0 181.067993 307.0 181.777695 293.0 183.154404 295.0 267.2659 329.0 369.132599 780.0 547.593201 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346982 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 148.0528 Da; putative annotation: 3-PHENYLLACTIC ACID; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_22_Top10_posneg:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346982 SCANS=25443 71.013 120.0 71.013298 215.0 71.013496 297.0 71.013802 249.0 71.014099 147.0 72.992699 136.0 72.992996 143.0 75.008598 98.0 85.028603 151.0 85.028999 297.0 85.029404 449.0 85.0298 436.0 85.030098 273.0 85.030502 122.0 95.013496 127.0 95.013901 149.0 95.014397 106.0 99.008301 97.0 99.008797 138.0 99.009201 120.0 113.022499 102.0 113.023102 337.0 113.023697 662.0 113.0243 999.0 113.024803 961.0 113.025398 608.0 113.026001 280.0 119.049004 137.0 119.049599 246.0 119.050201 335.0 119.050797 269.0 119.051399 156.0 121.0289 95.0 121.029602 119.0 121.064301 99.0 121.065002 206.0 121.065598 321.0 121.0662 328.0 121.066902 213.0 121.067497 104.0 165.053299 247.0 165.054306 517.0 165.055298 806.0 165.056305 814.0 165.057297 526.0 165.058304 255.0 175.023605 102.0 175.024704 137.0 175.025803 105.0 193.035995 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346983 PEPMASS=193.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 104.0456 Da; putative annotation: ERYTHRITOL; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346983 SCANS=25444 55.018398 43.0 55.0186 38.0 57.033798 71.0 57.034 119.0 57.034199 142.0 57.034401 103.0 57.034599 57.0 58.005402 32.0 58.0056 46.0 58.005798 40.0 59.012901 49.0 59.0131 98.0 59.013401 149.0 59.013599 144.0 59.013802 91.0 59.014 43.0 71.012604 81.0 71.012901 277.0 71.013199 574.0 71.013496 890.0 71.013802 895.0 71.014099 579.0 71.014397 282.0 71.014603 78.0 72.992599 53.0 72.992897 72.0 72.993202 60.0 72.9935 35.0 73.028999 51.0 73.029297 70.0 73.029602 58.0 73.0299 35.0 85.028198 77.0 85.028603 268.0 85.0289 589.0 85.029297 937.0 85.029701 999.0 85.029999 669.0 85.030403 342.0 85.0308 98.0 87.0084 43.0 87.008797 56.0 87.009201 44.0 89.024002 60.0 89.024399 90.0 89.024696 83.0 89.025101 51.0 97.029297 33.0 103.039703 42.0 103.040199 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346984 PEPMASS=530.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 189.0398 Da; putative annotation: 3,4-Dihydro-3-oxo-2H-(1,4)-benzoxazin-2-ylacetic acid; putative formula: C10H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346984 SCANS=25445 161.052994 39.0 162.053497 137.0 178.029602 55.0 188.0354 113.0 206.046204 999.0 224.062698 31.0 248.0569 395.0 248.069397 57.0 278.062592 180.0 308.079315 225.0 350.090088 115.0 368.099792 843.0 410.095398 42.0 410.112793 270.0 410.138214 83.0 470.131714 44.0 530.156921 507.0 530.176514 83.0 530.223877 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346985 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0267 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346985 SCANS=25446 71.014 785.0 72.993202 46.0 82.426903 45.0 85.0298 238.0 89.025002 951.0 92.690002 45.0 92.957298 45.0 101.025299 803.0 113.025803 354.0 119.035896 218.0 129.019806 999.0 129.056503 51.0 131.035294 70.0 143.035507 61.0 146.606796 46.0 158.198502 44.0 179.053802 59.0 190.163605 47.0 257.366913 55.0 309.082886 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346986 PEPMASS=469.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 249.085 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346986 SCANS=25447 58.028702 56.0 59.0126 144.0 62.261002 33.0 71.012604 88.0 73.028397 40.0 79.754204 32.0 81.482101 38.0 83.012604 200.0 85.028 42.0 87.007698 58.0 88.986801 71.0 89.0233 158.0 97.028397 43.0 100.039398 87.0 101.0233 187.0 105.053001 38.0 112.984596 462.0 113.023201 126.0 115.837097 36.0 119.033997 249.0 125.023499 126.0 129.018097 75.0 135.086197 38.0 140.034393 89.0 142.050003 440.0 143.059998 42.0 144.948196 32.0 147.122299 38.0 159.033997 38.0 184.060898 105.0 184.954498 34.0 200.329697 38.0 202.071701 230.0 214.734497 999.0 214.747696 188.0 220.082199 50.0 262.093201 242.0 326.560486 39.0 468.818512 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346987 PEPMASS=201.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 26.0148 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346987 SCANS=25448 54.8736 129.0 57.033199 229.0 59.012501 242.0 63.732201 131.0 69.033203 483.0 71.639297 223.0 73.028198 143.0 79.956001 219.0 81.033401 190.0 83.012604 162.0 83.048897 683.0 85.028198 898.0 88.039299 262.0 93.032997 171.0 93.5 135.0 95.012604 867.0 95.048897 840.0 97.027901 193.0 97.712799 135.0 99.007202 146.0 99.0438 324.0 109.028297 464.0 111.043404 236.0 111.080299 135.0 113.022903 200.0 113.059303 359.0 115.879402 135.0 127.038597 260.0 128.033401 659.0 129.037704 999.0 130.121704 126.0 139.038803 479.0 139.111099 332.0 157.012894 270.0 157.049805 211.0 164.834595 567.0 166.831802 158.0 201.039795 880.0 201.075394 299.0 201.112305 562.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346988 PEPMASS=205.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 56.0619 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346988 SCANS=25449 57.033199 152.0 57.197399 79.0 59.012699 378.0 59.015202 86.0 60.415001 67.0 61.6422 68.0 65.9972 98.0 71.012497 122.0 71.049004 93.0 72.991798 309.0 73.028198 302.0 75.0075 145.0 79.956001 107.0 85.064796 103.0 85.812401 73.0 87.0439 166.0 99.123497 81.0 106.028702 107.0 106.183403 73.0 108.008202 94.0 118.0289 142.0 129.054596 135.0 134.059494 85.0 145.0858 537.0 149.009995 90.0 149.046997 255.0 157.084595 88.0 161.0233 119.0 161.060394 86.0 162.018494 158.0 170.761307 74.0 178.086395 126.0 187.096802 149.0 198.651001 77.0 205.059906 749.0 205.106995 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346989 PEPMASS=233.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 63.9615 Da; putative annotation: N/A; putative formula: O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346989 SCANS=25450 71.063004 111.0 80.964897 521.0 81.035004 30.0 83.021698 60.0 87.008499 62.0 87.045799 31.0 91.056099 95.0 107.054802 68.0 108.021698 206.0 123.042603 128.0 127.050697 503.0 151.040298 999.0 233.150604 379.0 233.1586 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346990 PEPMASS=812.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 139.7336 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_38.183:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346990 SCANS=25451 87.007401 32.0 113.0243 91.0 126.055397 16.0 142.052399 22.0 161.044403 44.0 168.063904 16.0 203.071198 19.0 255.229004 34.0 277.219391 18.0 279.237915 16.0 281.247986 159.0 282.253815 45.0 282.371613 16.0 283.25769 65.0 290.088501 455.0 305.242004 20.0 305.252106 39.0 364.117096 23.0 365.328796 34.0 365.344513 52.0 390.367706 40.0 390.381897 31.0 405.275787 24.0 408.145691 42.0 432.39621 21.0 438.141602 50.0 438.166107 21.0 470.167511 25.0 572.19458 19.0 610.587219 26.0 628.598572 23.0 646.609985 174.0 647.663818 31.0 655.205383 143.0 673.229126 507.0 674.212585 17.0 716.488403 18.0 716.506287 29.0 716.531616 18.0 725.513123 27.0 725.538574 22.0 744.538574 120.0 752.571472 37.0 755.567993 18.0 790.650085 103.0 808.652283 57.0 812.513916 120.0 812.556702 25.0 812.583923 61.0 812.965027 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346991 PEPMASS=1091.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 912.4832 Da; putative annotation: N/A; putative formula: C43H60N16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346991 SCANS=25452 89.0243 148.0 95.016296 75.0 97.0299 59.0 99.008598 39.0 101.025597 429.0 111.049103 37.0 113.024101 216.0 119.036301 316.0 120.038101 32.0 123.049103 40.0 124.0187 50.0 125.024002 343.0 130.933807 42.0 131.037704 73.0 137.026505 54.0 141.020096 58.0 143.031693 58.0 145.051102 46.0 149.022293 37.0 159.3367 36.0 161.045395 785.0 164.9841 30.0 167.073593 32.0 169.012497 42.0 173.047501 32.0 179.055893 556.0 203.056595 41.0 221.065704 507.0 233.070602 101.0 245.063904 181.0 263.077393 324.0 289.052307 37.0 323.100494 179.0 324.100403 39.0 383.110809 66.0 425.131195 156.0 464.89151 38.0 485.157104 45.0 545.556274 39.0 721.413513 58.0 883.479126 174.0 884.470093 71.0 885.489075 36.0 945.489014 37.0 963.50592 42.0 1045.414307 40.0 1045.522095 999.0 1046.516602 405.0 1047.50354 66.0 1091.46521 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346992 PEPMASS=235.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 73.0139 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:4084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346992 SCANS=25453 71.013496 43.0 71.013702 49.0 72.008499 77.0 72.008797 123.0 72.009102 127.0 72.0093 82.0 79.957001 51.0 79.957397 63.0 79.957703 44.0 80.964798 53.0 80.965202 63.0 80.9655 47.0 86.024597 60.0 86.024902 61.0 92.0494 149.0 92.049797 454.0 92.050201 776.0 92.050598 999.0 92.051003 769.0 92.051498 449.0 92.051903 149.0 118.066002 48.0 118.066597 49.0 120.044998 68.0 120.0457 76.0 120.046303 52.0 131.035995 45.0 131.036697 96.0 131.037399 150.0 131.038101 148.0 131.038895 94.0 144.043396 70.0 144.044205 160.0 144.044998 257.0 144.045898 276.0 144.046707 185.0 144.047501 95.0 146.022903 81.0 146.023697 162.0 146.024597 245.0 146.025406 233.0 146.026199 148.0 146.0271 68.0 146.059692 46.0 146.060501 77.0 146.061401 93.0 146.062195 68.0 173.071503 46.0 173.072495 53.0 190.0513 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346993 PEPMASS=192.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 103.027 Da; putative annotation: N/A; putative formula: C3H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346993 SCANS=25454 59.013699 543.0 71.013802 543.0 72.993103 999.0 86.024101 68.0 88.0401 127.0 89.0243 538.0 94.286797 58.0 100.0401 121.0 102.055901 117.0 103.003502 263.0 103.056999 70.0 103.136101 63.0 112.040199 246.0 118.051102 212.0 124.007401 207.0 130.050598 219.0 132.029999 451.0 133.014404 117.0 137.447296 74.0 142.266006 76.0 158.820206 79.0 174.040604 167.0 192.051498 364.0 192.087997 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346994 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 324.1577 Da; putative annotation: N/A; putative formula: C18H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098335_n:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346994 SCANS=25455 50.924198 121.0 50.941799 110.0 52.768398 111.0 57.726002 132.0 59.012299 599.0 65.9953 147.0 71.012398 315.0 73.028 135.0 81.701797 149.0 89.022797 294.0 113.023201 342.0 127.827797 134.0 128.420593 145.0 167.594604 136.0 214.993896 189.0 222.030304 159.0 291.172089 183.0 323.150696 247.0 367.141113 269.0 433.662903 172.0 517.190918 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346995 PEPMASS=435.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 94.0329 Da; putative annotation: N/A; putative formula: C6H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346995 SCANS=25456 57.0336 196.0 59.012699 394.0 69.0336 145.0 71.012703 259.0 72.991997 445.0 73.028397 592.0 75.007599 295.0 79.006599 163.0 80.963799 209.0 85.028397 431.0 87.007698 400.0 97.028198 383.0 99.043999 262.0 101.023499 250.0 109.028099 313.0 111.044098 262.0 113.023399 276.0 125.059502 220.0 127.039803 174.0 139.0383 232.0 149.060501 194.0 153.053604 291.0 163.076599 196.0 202.150803 181.0 225.130096 165.0 244.917496 153.0 267.644897 155.0 303.131805 251.0 303.1651 284.0 315.131592 268.0 375.566101 153.0 404.647705 158.0 411.885498 149.0 413.872589 191.0 435.135498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346996 PEPMASS=435.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 78.0382 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346996 SCANS=25457 57.0336 237.0 59.012798 827.0 65.038597 203.0 69.033401 634.0 71.012703 527.0 72.991997 601.0 73.028297 538.0 75.007698 638.0 85.028503 540.0 87.007896 521.0 87.044197 350.0 89.023201 235.0 95.0494 216.0 97.028297 378.0 99.043999 806.0 100.8731 204.0 101.023102 386.0 109.028397 245.0 110.023903 208.0 111.007698 252.0 111.0439 214.0 112.039398 232.0 112.984497 230.0 113.023499 365.0 115.039497 267.0 123.043999 603.0 124.039101 205.0 125.0233 253.0 125.059601 229.0 127.038803 345.0 135.044693 236.0 137.059601 326.0 138.054794 290.0 139.039001 251.0 139.076004 270.0 151.0755 393.0 176.071594 265.0 179.070496 240.0 217.087402 289.0 225.743607 258.0 225.765594 278.0 227.1073 244.0 277.108398 279.0 359.121796 241.0 391.144592 329.0 397.156189 263.0 399.209412 319.0 417.127411 267.0 435.118805 999.0 435.188293 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346997 PEPMASS=234.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-02:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346997 SCANS=25458 52.4408 17.0 54.007801 17.0 61.092201 18.0 62.340199 18.0 63.050499 20.0 66.939796 20.0 67.909103 19.0 69.083099 18.0 72.008499 27.0 79.956703 23.0 86.060799 194.0 91.054901 170.0 91.913002 29.0 93.9851 21.0 96.9599 49.0 98.060997 120.0 107.067902 20.0 120.120003 22.0 134.061203 24.0 135.045105 31.0 147.045105 318.0 148.048706 32.0 152.050201 26.0 164.071701 999.0 165.074799 113.0 191.071503 45.0 233.0672 44.0 233.085297 135.0 234.087906 51.0 234.113693 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346998 PEPMASS=433.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 137.9447 Da; putative annotation: N/A; putative formula: C2H2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P6:scan:10658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346998 SCANS=25459 120.3106 63.0 120.736298 63.0 155.774307 63.0 197.063995 63.0 211.018906 496.0 256.979004 999.0 295.132507 646.0 327.012512 615.0 327.015411 626.0 341.062195 570.0 342.140015 63.0 360.267792 63.0 369.064392 682.0 370.07251 143.0 371.173798 130.0 384.990387 63.0 387.050995 509.0 387.060303 354.0 387.060303 590.0 387.066589 528.0 387.075989 422.0 387.554413 143.0 389.389709 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017346999 PEPMASS=379.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 36.0726 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:9307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017346999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017346999 SCANS=25460 50.3951 49.0 52.3834 47.0 52.687901 47.0 53.668201 50.0 56.833302 49.0 59.013 109.0 59.308498 49.0 68.346298 53.0 69.161598 59.0 71.0131 264.0 72.926201 58.0 73.028702 107.0 76.315598 58.0 85.028999 132.0 91.914101 130.0 101.024101 313.0 111.431801 67.0 113.0243 155.0 114.272697 60.0 123.614403 60.0 125.0243 100.0 126.628899 60.0 129.529907 60.0 137.024094 615.0 139.197296 59.0 146.961105 236.0 147.644104 71.0 156.179703 58.0 161.045593 179.0 163.039993 92.0 166.7621 63.0 174.955795 999.0 175.959 110.0 178.389603 72.0 218.087708 67.0 221.082199 169.0 227.307297 67.0 227.503601 65.0 245.078598 64.0 318.478912 66.0 333.192505 567.0 343.118988 471.0 344.122406 130.0 366.039612 67.0 367.621094 77.0 367.729614 75.0 379.19519 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347000 PEPMASS=324.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 95.0819 Da; putative annotation: N/A; putative formula: C5H9N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m33:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347000 SCANS=25461 59.008701 194.0 70.020203 64.0 71.0084 197.0 72.0037 57.0 74.001999 98.0 74.019798 56.0 75.004204 89.0 78.914497 74.0 78.954803 999.0 79.953003 161.0 80.913101 79.0 80.961403 85.0 85.026199 90.0 87.005997 566.0 88.037498 245.0 89.021599 425.0 92.926598 91.0 96.959396 117.0 96.968697 377.0 100.039497 55.0 101.023499 71.0 104.034698 135.0 105.0187 99.0 110.984398 62.0 111.007896 282.0 111.019096 149.0 114.055199 89.0 115.003098 80.0 116.0345 434.0 124.0065 828.0 128.0345 85.0 130.061203 67.0 133.013306 97.0 135.030304 518.0 145.061096 105.0 146.044907 118.0 151.025497 243.0 154.927795 55.0 167.020294 72.0 168.026901 73.0 173.009293 70.0 183.011398 59.0 186.040405 76.0 188.020401 74.0 191.018997 198.0 211.001099 399.0 267.073486 283.0 305.910889 54.0 322.115997 79.0 323.080902 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347001 PEPMASS=387.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 194.1535 Da; putative annotation: N/A; putative formula: C10H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0016_MX746106_negBA_25-025:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347001 SCANS=25462 59.014999 36.0 74.988503 20.0 88.039001 65.0 89.022499 164.0 96.044502 68.0 103.001602 47.0 113.023804 469.0 119.039398 127.0 124.040604 52.0 127.047203 131.0 138.055801 82.0 147.030106 56.0 154.051804 58.0 155.118805 29.0 175.022903 61.0 179.057297 171.0 193.035202 565.0 199.076508 66.0 239.068207 999.0 241.120102 252.0 324.076904 167.0 325.189514 84.0 341.096008 86.0 341.123993 472.0 369.173096 45.0 369.186615 89.0 387.057098 206.0 387.184113 777.0 387.200287 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347002 PEPMASS=1007.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 828.2743 Da; putative annotation: N/A; putative formula: C43H44N2O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_13_HILICneg:scan:13993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347002 SCANS=25463 71.014 277.0 75.128403 183.0 89.024498 284.0 97.0299 369.0 101.024803 748.0 106.927498 210.0 113.025002 233.0 143.034302 232.0 161.045395 999.0 162.049103 341.0 179.056503 550.0 221.065796 384.0 245.4198 204.0 383.124786 320.0 749.803406 207.0 1002.47937 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347003 PEPMASS=367.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 60.0097 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:3862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347003 SCANS=25464 42.9991 368.0 44.9967 158.0 53.037498 158.0 59.010201 552.0 61.9865 368.0 68.995598 158.0 71.012199 184.0 72.990501 368.0 85.027702 368.0 98.020798 158.0 101.025299 158.0 105.020599 158.0 111.017403 158.0 113.021004 736.0 115.013802 184.0 119.033302 158.0 123.0065 158.0 123.976303 158.0 124.642303 158.0 125.025398 184.0 126.907097 184.0 127.016403 184.0 143.031097 158.0 145.024704 552.0 149.037796 158.0 157.036194 368.0 158.972397 158.0 160.972107 158.0 169.035507 368.0 181.022507 158.0 187.0392 920.0 194.083206 158.0 205.053207 368.0 207.048401 158.0 217.055099 368.0 229.053604 158.0 246.067795 158.0 247.063004 368.0 251.211105 158.0 264.989288 158.0 271.079498 158.0 276.221985 158.0 277.075195 552.0 285.019501 158.0 304.059204 158.0 306.913391 158.0 307.0784 736.0 323.039612 158.0 367.108398 999.0 367.358795 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347004 PEPMASS=277.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 67.9948 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347004 SCANS=25465 141.091995 530.0 155.070496 17.0 181.084503 171.0 183.100296 26.0 195.063705 34.0 197.0793 18.0 209.0793 999.0 225.074203 42.0 233.076904 27.0 277.068207 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347005 PEPMASS=1370.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 988.7203 Da; putative annotation: N/A; putative formula: C55H92N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:6861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347005 SCANS=25466 95.012604 55.0 97.028198 153.0 101.023102 476.0 108.044197 32.0 112.039001 224.0 113.023003 305.0 115.038803 39.0 119.0336 90.0 125.023102 39.0 126.054802 62.0 131.033401 152.0 136.038895 48.0 142.0495 72.0 143.0336 161.0 154.049606 999.0 155.053101 56.0 161.044205 446.0 162.047806 30.0 166.049896 41.0 179.054794 439.0 184.060196 60.0 202.070908 54.0 221.065094 154.0 335.330688 170.0 336.334595 34.0 337.346802 30.0 363.325195 31.0 364.122986 61.0 381.335114 125.0 382.337799 32.0 424.144714 80.0 436.377686 475.0 437.381409 137.0 438.392487 85.0 680.616821 62.0 681.62323 42.0 682.63208 35.0 824.656982 36.0 825.658386 32.0 826.666077 29.0 842.667114 31.0 861.162903 28.0 1004.721313 276.0 1005.727173 330.0 1006.731873 147.0 1100.764282 45.0 1142.778198 40.0 1143.777588 36.0 1207.800415 33.0 1370.844482 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347006 PEPMASS=357.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S08_neg_2:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347006 SCANS=25467 57.033699 365.0 59.013 441.0 71.013 581.0 72.992302 382.0 73.028503 304.0 78.917801 221.0 79.956497 344.0 80.916 319.0 80.964401 999.0 85.028503 811.0 87.007896 508.0 87.044403 357.0 91.279701 212.0 96.959198 524.0 97.028603 373.0 99.044197 486.0 101.023598 352.0 111.044296 365.0 113.023804 504.0 113.580704 239.0 115.0392 282.0 121.065697 343.0 123.044197 327.0 125.059998 368.0 127.039497 310.0 129.054504 285.0 137.059799 516.0 139.039993 285.0 147.080902 277.0 149.061203 240.0 151.075699 457.0 153.055099 232.0 155.070297 248.0 179.071899 268.0 181.087204 234.0 189.091995 208.0 193.086105 443.0 205.122604 287.0 219.101501 279.0 224.861206 546.0 225.078201 229.0 225.100098 272.0 268.852112 272.0 277.144714 253.0 311.114014 300.0 311.150909 467.0 357.067993 954.0 357.116394 981.0 357.154205 824.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347007 PEPMASS=610.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 351.035 Da; putative annotation: N/A; putative formula: C14H13N3O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:3998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347007 SCANS=25468 57.088902 50.0 68.046402 64.0 78.958801 818.0 81.024597 57.0 85.9645 52.0 96.969002 178.0 98.189697 56.0 112.549797 51.0 123.142799 65.0 134.046707 101.0 173.4599 421.0 180.906799 93.0 210.255096 62.0 211.000595 172.0 224.1586 73.0 241.011597 512.0 294.938812 96.0 312.949585 349.0 321.860413 66.0 346.056091 549.0 385.290894 71.0 429.992889 177.0 448.00351 263.0 490.014313 159.0 610.056824 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347008 PEPMASS=443.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 101.9013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347008 SCANS=25469 57.033001 371.0 57.784 98.0 59.012402 999.0 71.012299 130.0 71.7127 108.0 72.218498 107.0 72.9916 137.0 87.0075 180.0 96.9589 141.0 96.968002 138.0 99.043503 436.0 101.023003 242.0 109.070801 102.0 111.080399 127.0 113.022903 118.0 119.033798 117.0 125.023399 218.0 137.023102 808.0 137.059601 487.0 263.060211 123.0 263.087311 133.0 301.106506 178.0 323.081604 245.0 341.100494 375.0 383.104492 225.0 385.087585 122.0 395.074188 332.0 397.004211 287.0 432.078705 124.0 443.127686 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347009 PEPMASS=618.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 383.1327 Da; putative annotation: N/A; putative formula: C16H21N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347009 SCANS=25470 59.344799 67.0 61.987099 157.0 73.028297 79.0 85.032303 67.0 101.0289 79.0 103.000504 79.0 103.988403 67.0 113.0233 236.0 114.326897 67.0 115.0056 157.0 115.307297 67.0 116.967201 67.0 119.029602 67.0 124.0149 67.0 131.032104 393.0 140.597107 67.0 143.011993 79.0 143.983398 67.0 147.028 67.0 157.012695 157.0 158.985901 79.0 161.046402 67.0 175.025497 999.0 175.794205 67.0 179.051407 79.0 198.998306 67.0 218.049606 67.0 218.988602 67.0 235.051605 853.0 238.097305 67.0 238.201401 67.0 249.130096 67.0 263.077515 67.0 276.948486 67.0 280.004303 67.0 280.952789 67.0 290.0354 67.0 299.853607 67.0 308.937805 67.0 331.963593 67.0 378.09201 79.0 434.888092 79.0 493.884613 79.0 496.013794 79.0 512.168701 67.0 555.296875 79.0 573.179626 79.0 600.178589 157.0 618.00238 79.0 618.254028 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347010 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 210.095 Da; putative annotation: N/A; putative formula: C9H14N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run131:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347010 SCANS=25471 71.013802 60.0 73.029503 23.0 81.034599 11.0 85.029503 21.0 89.024399 74.0 97.029503 22.0 101.024498 115.0 103.0401 116.0 119.035103 64.0 125.024498 151.0 127.040199 15.0 143.035202 19.0 145.050705 37.0 145.087097 15.0 148.052994 33.0 163.061295 264.0 163.076599 67.0 173.501999 13.0 202.078796 69.0 205.071899 13.0 247.082397 45.0 289.092987 22.0 307.103394 884.0 449.108612 14.0 471.186798 131.0 517.100281 12.0 517.192017 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347011 PEPMASS=503.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 162.0324 Da; putative annotation: N/A; putative formula: C2H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347011 SCANS=25472 56.574902 21.0 56.575298 26.0 161.014008 20.0 161.0159 29.0 161.017899 102.0 161.019806 354.0 161.021805 680.0 161.023697 999.0 161.025604 912.0 161.027603 567.0 161.029495 249.0 161.031403 72.0 161.033401 26.0 161.035294 21.0 162.026093 31.0 162.028107 36.0 162.029999 25.0 179.026093 24.0 179.028397 92.0 179.030594 247.0 179.032898 413.0 179.035202 499.0 179.037506 365.0 179.039703 204.0 179.042007 65.0 203.030594 39.0 203.033401 62.0 203.036102 67.0 203.038895 45.0 203.041595 23.0 221.042099 28.0 221.045197 39.0 221.048294 32.0 281.056885 19.0 281.06131 35.0 281.065796 49.0 281.070312 42.0 281.074707 25.0 341.060211 21.0 341.066193 45.0 341.072205 129.0 341.078186 269.0 341.084106 419.0 341.090088 437.0 341.0961 286.0 341.102112 139.0 341.108002 31.0 342.084808 21.0 342.09079 29.0 342.096802 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347012 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 25.9953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_029:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347012 SCANS=25473 57.033401 633.0 59.012699 999.0 72.991798 636.0 73.028198 293.0 80.963501 306.0 81.0336 262.0 83.048698 308.0 85.027901 474.0 87.007401 828.0 93.0327 242.0 95.048599 229.0 97.027901 477.0 99.007103 307.0 99.043404 340.0 101.0233 235.0 107.049004 252.0 109.064598 470.0 111.044098 248.0 112.039497 320.0 113.022697 296.0 121.063904 553.0 123.0448 260.0 124.037399 337.0 125.0588 284.0 133.063293 247.0 135.080307 294.0 137.060501 330.0 138.054993 399.0 147.079498 365.0 149.058395 294.0 149.095993 387.0 161.095901 289.0 163.076004 376.0 163.110397 312.0 164.072601 226.0 173.095505 897.0 175.073807 426.0 175.110397 229.0 177.090607 248.0 189.091507 408.0 191.106598 785.0 199.112701 306.0 217.085602 577.0 217.124298 500.0 218.119904 255.0 235.096298 422.0 261.119385 411.0 279.133514 309.0 323.108185 380.0 367.102386 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347013 PEPMASS=455.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_30:scan:23325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347013 SCANS=25474 112.985703 496.0 112.985703 738.0 112.985703 999.0 112.987396 336.0 113.044899 39.0 113.244301 180.0 113.254501 62.0 113.322098 55.0 113.504898 207.0 179.964706 234.0 245.013397 195.0 254.801895 39.0 257.03891 273.0 293.04129 238.0 341.108307 351.0 341.111206 226.0 341.111206 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347014 PEPMASS=287.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 121.9981 Da; putative annotation: N/A; putative formula: C2H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:29:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347014 SCANS=25475 73.0298 147.0 75.656601 16.0 75.898598 14.0 85.0299 103.0 99.009598 22.0 101.025299 85.0 103.041199 88.0 116.929604 33.0 117.0205 624.0 123.007401 61.0 129.020004 941.0 130.283096 14.0 147.029602 999.0 151.001602 18.0 167.145493 18.0 169.010803 257.0 212.014297 16.0 232.0065 17.0 259.94931 16.0 269.017303 26.0 287.039307 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347015 PEPMASS=468.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 109.0373 Da; putative annotation: N/A; putative formula: C3H3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347015 SCANS=25476 82.952499 12.0 87.007202 15.0 93.032997 478.0 95.012299 19.0 98.023201 13.0 108.020103 230.0 114.018097 10.0 118.028397 13.0 119.048698 66.0 120.020302 10.0 121.028 367.0 136.015198 11.0 137.0233 19.0 148.039307 14.0 149.023193 999.0 164.070496 16.0 174.031601 14.0 174.054993 20.0 175.026398 16.0 190.050201 67.0 192.065903 45.0 193.013397 14.0 209.129501 16.0 217.037399 18.0 218.045395 25.0 347.150085 18.0 450.177399 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347016 PEPMASS=455.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 276.2085 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:12536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347016 SCANS=25477 58.992599 69.0 59.013 154.0 70.280701 70.0 71.0131 491.0 73.028999 228.0 73.723999 77.0 74.975304 72.0 75.068298 80.0 75.797401 71.0 78.035797 73.0 78.261497 75.0 79.436798 67.0 82.873703 86.0 87.008499 129.0 89.0242 184.0 90.1381 78.0 91.911903 107.0 91.914497 188.0 101.024002 606.0 106.0522 84.0 112.985802 331.0 113.0243 170.0 118.886002 89.0 132.896103 116.0 157.763107 77.0 174.955902 684.0 175.488998 79.0 175.627197 84.0 185.349304 88.0 193.167404 89.0 212.435699 89.0 229.196396 89.0 233.155594 88.0 255.380005 87.0 267.582489 83.0 275.202301 343.0 285.497406 86.0 293.212006 999.0 294.216797 260.0 302.545013 95.0 403.5513 82.0 405.328705 104.0 440.765289 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347017 PEPMASS=218.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:3525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347017 SCANS=25478 64.988602 47.0 69.560303 175.0 69.5644 85.0 70.028297 50.0 71.048897 102.0 82.028503 81.0 88.0392 344.0 91.054298 60.0 96.777397 109.0 96.782898 54.0 99.0075 765.0 100.599998 48.0 116.0494 115.0 118.064796 999.0 146.080902 139.0 147.079895 74.0 174.091095 275.0 182.880295 80.0 217.849594 222.0 217.932297 53.0 218.082001 131.0 218.102295 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347018 PEPMASS=354.771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 161.6996 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347018 SCANS=25479 59.013699 245.0 71.013901 231.0 72.993202 117.0 73.029602 122.0 78.959198 64.0 83.014099 53.0 85.029602 168.0 87.008904 99.0 89.024597 185.0 92.928101 318.0 94.925201 580.0 96.922302 116.0 96.960197 451.0 97.029701 32.0 99.008904 55.0 101.024498 368.0 103.003799 67.0 113.024597 323.0 118.942299 48.0 119.035202 50.0 129.019699 64.0 131.035294 52.0 143.035095 31.0 161.046204 107.0 175.025497 50.0 176.901001 634.0 178.897903 252.0 179.0569 37.0 193.035797 251.0 193.072205 352.0 219.490601 34.0 228.842606 116.0 234.859604 266.0 235.047104 53.0 236.856598 999.0 238.853394 294.0 238.879105 779.0 260.872009 427.0 277.05719 49.0 286.801086 35.0 294.815308 221.0 295.066895 62.0 296.8125 252.0 296.837891 891.0 318.833313 89.0 354.796112 50.0 355.066406 74.0 355.087402 101.0 355.108307 38.0 355.125793 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347019 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 152.0956 Da; putative annotation: N/A; putative formula: C8H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:6375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347019 SCANS=25480 54.580799 123.0 59.012901 537.0 61.987301 139.0 71.012802 382.0 75.690102 120.0 89.023201 162.0 94.028702 157.0 113.023697 134.0 128.034698 158.0 150.700394 130.0 169.097794 886.0 170.459106 122.0 241.117798 159.0 243.123306 180.0 259.111511 193.0 264.698608 114.0 285.109985 999.0 287.103485 152.0 331.08429 274.0 331.127411 218.0 331.185913 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347020 PEPMASS=240.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 132.0045 Da; putative annotation: N/A; putative formula: C8H4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347020 SCANS=25481 66.033897 124.0 66.034103 360.0 66.034401 618.0 66.034599 808.0 66.034897 632.0 66.035103 368.0 66.0354 115.0 71.013603 138.0 71.013802 125.0 79.956802 130.0 79.9571 208.0 79.957497 221.0 79.957802 146.0 80.964699 158.0 80.964996 244.0 80.965401 243.0 80.965698 155.0 93.033401 118.0 93.033798 292.0 93.034302 483.0 93.034698 567.0 93.035103 405.0 93.0355 221.0 94.028503 131.0 94.0289 402.0 94.029404 721.0 94.0298 999.0 94.030197 843.0 94.030701 505.0 94.031097 192.0 96.960098 114.0 96.960503 97.0 107.0373 131.0 107.037804 154.0 107.038399 108.0 108.044701 128.0 108.045197 205.0 108.0457 223.0 108.046303 150.0 115.003502 100.0 115.004097 101.0 118.029701 127.0 118.030296 110.0 124.0383 97.0 124.039001 303.0 124.039597 565.0 124.040298 810.0 124.040901 717.0 124.041603 436.0 124.042198 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347021 PEPMASS=427.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 258.1975 Da; putative annotation: N/A; putative formula: C12H27N4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:8247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347021 SCANS=25482 61.986801 47.0 74.023201 96.0 82.612801 36.0 102.119698 38.0 116.927597 65.0 123.0439 191.0 135.043701 58.0 146.973907 43.0 147.222595 53.0 150.030701 134.0 151.038803 999.0 377.673615 42.0 380.799591 56.0 392.22641 45.0 412.105591 47.0 427.246887 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347022 PEPMASS=491.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 250.1758 Da; putative annotation: N/A; putative formula: C16H26S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_Blank03:scan:28574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347022 SCANS=25483 203.846695 493.0 223.072998 490.0 374.247711 355.0 375.250305 283.0 375.253387 241.0 401.246185 229.0 402.249298 185.0 403.24411 297.0 417.255005 98.0 417.255005 274.0 418.248688 308.0 419.237091 196.0 419.243591 313.0 445.236603 590.0 445.253296 31.0 445.263397 213.0 445.263397 221.0 445.806702 28.0 446.236206 221.0 446.840515 36.0 447.216705 389.0 447.226807 347.0 447.230194 204.0 447.23349 204.0 447.23349 705.0 447.236908 308.0 447.236908 504.0 447.236908 999.0 447.250305 288.0 447.273804 255.0 447.273804 409.0 448.71991 154.0 449.002594 132.0 452.622192 227.0 458.869904 109.0 475.230286 341.0 491.232697 291.0 491.232697 313.0 491.236206 313.0 491.236206 330.0 491.243195 456.0 491.246704 341.0 491.250305 204.0 491.257294 232.0 491.260803 95.0 491.264404 400.0 491.267914 344.0 491.271393 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347023 PEPMASS=409.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 40.0 eV (delta mass: 102.0525 Da; putative annotation: N/A; putative formula: C2H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:10758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347023 SCANS=25484 78.958603 12.0 96.960098 15.0 96.969398 79.0 108.021698 21.0 109.029503 44.0 119.050201 616.0 120.053596 58.0 145.029495 15.0 152.011505 73.0 153.019394 30.0 163.0401 999.0 164.043396 111.0 315.071411 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347024 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 214.0999 Da; putative annotation: N/A; putative formula: C7H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347024 SCANS=25485 57.0336 225.0 59.012901 510.0 71.012703 248.0 72.991997 528.0 73.028503 573.0 75.007797 308.0 83.049004 211.0 85.028503 207.0 87.007698 340.0 87.043999 226.0 97.028603 252.0 99.007599 237.0 99.044296 219.0 101.023499 197.0 107.049301 186.0 109.029099 185.0 111.044296 265.0 113.023399 174.0 113.059799 135.0 121.064796 190.0 123.044403 254.0 124.0392 161.0 125.023499 171.0 125.0597 161.0 127.038803 184.0 135.044296 149.0 137.060196 281.0 139.0392 181.0 149.060104 242.0 161.060196 149.0 175.075607 171.0 179.070908 165.0 189.092804 135.0 191.070602 136.0 193.086304 198.0 203.106598 160.0 205.086594 186.0 215.1073 170.0 219.733398 497.0 231.102097 227.0 245.084 148.0 245.117599 196.0 275.13089 190.0 287.13031 185.0 317.139404 157.0 361.134094 141.0 363.146515 136.0 393.158203 265.0 395.173615 143.0 439.16571 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347025 PEPMASS=341.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 76.0129 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:6654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347025 SCANS=25486 58.853901 78.0 59.925098 93.0 91.912903 342.0 103.288399 110.0 135.045502 130.0 140.992401 97.0 151.039505 102.0 155.162003 99.0 161.024506 259.0 166.052002 119.0 177.019196 163.0 181.087204 135.0 189.019608 201.0 193.050995 117.0 205.014404 999.0 205.035004 114.0 206.022598 236.0 233.009003 999.0 265.036285 306.0 268.545898 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347026 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347026 SCANS=25487 57.0336 439.0 59.012798 904.0 69.033401 162.0 71.012802 282.0 71.049103 227.0 72.991997 296.0 73.028503 384.0 83.049301 314.0 85.028503 390.0 87.007797 444.0 87.044197 371.0 95.049103 150.0 97.028099 161.0 97.064903 323.0 99.0075 176.0 99.0438 294.0 109.065002 240.0 111.0438 233.0 111.0802 162.0 113.059799 401.0 115.038696 236.0 121.0644 150.0 123.043999 186.0 123.080597 201.0 125.059998 332.0 127.075401 250.0 136.016006 212.0 137.059601 197.0 137.0961 148.0 139.075699 293.0 141.054504 177.0 151.039307 429.0 151.075394 175.0 153.091003 185.0 165.091599 192.0 179.106995 411.0 197.117294 414.0 199.075302 159.0 223.097504 262.0 223.134003 213.0 225.112396 198.0 241.108795 353.0 241.144501 217.0 243.066299 146.0 243.1017 191.0 267.087097 152.0 267.123199 165.0 285.097687 561.0 285.133789 999.0 285.170288 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347027 PEPMASS=347.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gramine (delta mass: 174.1351 Da; putative annotation: N/A; putative formula: C8H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_B7_246:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347027 SCANS=25488 56.243698 35.0 63.122002 35.0 70.552399 35.0 73.930603 35.0 127.1129 217.0 129.128601 45.0 155.107605 115.0 166.396698 36.0 171.104401 47.0 173.117996 999.0 248.049301 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347028 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 204.0868 Da; putative annotation: N/A; putative formula: C7H16N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3137:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347028 SCANS=25489 119.050301 999.0 119.1035 42.0 143.068695 153.0 145.024002 91.0 203.067001 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347029 PEPMASS=359.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 15.9413 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079542:OMICS_IM102_FM_2d_Lipid_3_019_NEG_150mm_NC_11May15_Polaroid_14-12-16:scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347029 SCANS=25490 98.9543 74.0 225.241806 51.0 227.018494 85.0 269.070709 535.0 277.024109 243.0 282.909607 202.0 283.662415 62.0 289.356598 123.0 299.139709 109.0 314.958313 170.0 326.396393 62.0 341.848114 530.0 343.117188 717.0 344.073914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347030 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347030 SCANS=25491 57.033501 312.0 59.012901 552.0 71.012802 232.0 72.992104 815.0 73.028503 999.0 75.007599 364.0 83.012901 373.0 85.028397 310.0 87.007797 528.0 87.0439 246.0 95.049202 263.0 97.028198 409.0 99.007797 266.0 99.0439 416.0 101.023399 287.0 107.049103 309.0 109.028198 363.0 109.064598 229.0 111.007401 290.0 111.0438 283.0 113.023399 288.0 113.059303 221.0 115.919899 231.0 116.927399 359.0 121.064796 286.0 123.044098 360.0 125.023804 238.0 125.059898 287.0 137.060104 221.0 139.038803 386.0 149.060303 249.0 151.076004 252.0 163.075897 274.0 165.054993 294.0 173.097 224.0 175.075607 226.0 189.091599 277.0 191.070297 239.0 203.072296 241.0 215.107193 286.0 227.106796 235.0 231.102203 248.0 239.108307 229.0 243.102707 259.0 255.137604 244.0 257.117493 228.0 259.097504 288.0 285.113495 318.0 301.106689 281.0 405.15741 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347031 PEPMASS=315.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sotalol (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_33:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347031 SCANS=25492 107.164703 20.0 111.064903 20.0 121.042198 15.0 137.200302 10.0 148.932693 11.0 156.9384 10.0 165.015594 41.0 171.126404 10.0 173.141495 11.0 175.021393 11.0 177.238297 13.0 183.160599 14.0 185.116806 23.0 188.994095 11.0 191.084503 36.0 197.075806 15.0 201.083694 16.0 203.058502 115.0 209.120102 13.0 215.181107 38.0 217.238205 58.0 219.190796 34.0 221.172897 58.0 227.103897 44.0 229.247604 16.0 233.291504 13.0 237.165894 30.0 243.179794 57.0 246.912598 45.0 253.280502 44.0 269.158691 34.0 271.105286 999.0 273.155701 19.0 279.309692 23.0 287.210205 27.0 297.153687 411.0 315.062897 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347032 PEPMASS=537.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01047 Hexahydrocurcumin (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F4_neg:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347032 SCANS=25493 59.012901 105.0 61.987301 82.0 68.994698 600.0 83.049103 77.0 85.028198 118.0 99.0439 70.0 111.0439 80.0 112.984497 999.0 119.049103 536.0 121.028503 146.0 123.044098 214.0 135.043396 121.0 136.015701 170.0 137.023407 76.0 145.028702 557.0 146.036194 336.0 149.059601 131.0 150.031097 262.0 151.039398 340.0 161.059799 248.0 162.030899 143.0 162.0672 120.0 163.024506 100.0 163.039093 890.0 164.046799 396.0 165.055206 801.0 165.091797 74.0 166.058395 92.0 177.054901 234.0 179.034103 135.0 179.070602 627.0 180.074493 71.0 191.070496 87.0 217.051605 143.0 217.078201 354.0 255.067093 95.0 270.088409 132.0 271.096802 114.0 295.096313 246.0 296.105194 105.0 309.115814 75.0 310.085114 73.0 310.121002 274.0 311.090607 73.0 313.104401 69.0 325.108795 124.0 327.123108 204.0 357.13739 81.0 489.194214 363.0 490.19339 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347033 PEPMASS=285.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 92.0625 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347033 SCANS=25494 57.0331 410.0 59.012501 999.0 69.033302 263.0 70.406799 282.0 71.012497 558.0 71.048897 318.0 72.991997 213.0 73.028198 309.0 81.033302 216.0 83.012604 100.0 83.049004 462.0 85.028397 506.0 85.0644 138.0 87.0439 196.0 93.033401 118.0 95.049103 208.0 96.780403 103.0 97.028198 181.0 97.064796 327.0 99.043701 193.0 101.059898 138.0 105.202103 98.0 107.048798 114.0 109.064499 382.0 111.043701 192.0 111.080399 175.0 113.059402 195.0 115.038902 222.0 121.065002 109.0 123.0802 313.0 127.074997 141.0 130.086105 269.0 137.022598 109.0 137.058899 113.0 137.095993 105.0 139.075699 168.0 141.090805 98.0 145.048996 98.0 153.090607 94.0 155.0811 141.0 163.111404 139.0 167.070602 156.0 183.1017 134.0 207.137802 248.0 225.112396 205.0 225.149307 111.0 243.124207 400.0 243.1604 130.0 269.104187 184.0 269.139893 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347034 PEPMASS=281.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 71.1728 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083533:OMICS_MHAE001_MOCK_0HRS_5_Lipid_011_NEG_14May17_Polaroid_HSST-T3-A923:scan:16817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347034 SCANS=25495 139.125107 380.0 141.272995 320.0 193.062805 999.0 206.202194 362.0 209.149704 734.0 210.078903 515.0 221.204803 462.0 237.1241 474.0 263.131195 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347035 PEPMASS=642.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 301.7711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347035 SCANS=25496 59.012402 999.0 61.9869 223.0 65.244003 49.0 66.045303 608.0 71.012398 370.0 72.433998 56.0 78.917397 77.0 78.957603 386.0 84.989098 532.0 89.022903 669.0 91.670601 50.0 92.926697 64.0 97.715401 53.0 101.023003 589.0 113.023102 311.0 115.038696 61.0 118.9683 60.0 119.033501 292.0 121.403297 51.0 143.034103 105.0 152.995102 694.0 179.055695 92.0 255.231903 239.0 256.236603 73.0 258.126099 46.0 279.232208 478.0 281.247894 444.0 282.250488 69.0 283.242615 99.0 283.265289 719.0 284.267212 293.0 303.232513 460.0 304.236298 221.0 305.215088 683.0 305.25 417.0 325.18399 78.0 325.203491 70.0 327.232086 100.0 328.236694 49.0 337.204407 84.0 339.201385 506.0 341.109009 531.0 342.111389 106.0 386.291687 416.0 480.441803 750.0 512.573181 58.0 560.407776 450.0 582.542114 184.0 642.382324 96.0 642.490479 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347036 PEPMASS=404.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 239.0943 Da; putative annotation: N/A; putative formula: C15H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:4777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347036 SCANS=25497 61.986801 369.0 63.992199 54.0 73.025597 54.0 85.026802 190.0 88.750999 54.0 89.022598 63.0 97.030296 54.0 101.0215 127.0 103.038696 127.0 120.040199 54.0 129.017303 349.0 131.985703 54.0 138.038803 54.0 143.031693 54.0 146.042496 63.0 146.581406 54.0 147.030899 999.0 160.066406 54.0 164.030807 63.0 194.985596 54.0 202.070404 63.0 222.066101 54.0 242.039902 63.0 256.095886 54.0 262.095001 54.0 284.079407 63.0 300.074097 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347037 PEPMASS=282.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 (delta mass: 51.9949 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347037 SCANS=25498 81.033096 13.0 82.028297 144.0 93.033401 14.0 94.028503 23.0 98.0233 403.0 101.059402 53.0 107.012398 36.0 108.044098 30.0 111.031197 290.0 112.038902 28.0 112.075401 34.0 123.0075 88.0 124.038696 14.0 125.023102 25.0 130.086105 383.0 134.059906 20.0 138.054596 15.0 140.070404 284.0 140.106705 20.0 148.075104 17.0 150.000702 35.0 150.091507 25.0 151.002594 371.0 152.070206 23.0 152.106995 13.0 153.000397 21.0 153.0186 22.0 155.011993 16.0 156.019104 15.0 164.070496 64.0 166.026001 24.0 166.049393 17.0 166.061996 13.0 166.086502 13.0 168.042206 13.0 168.102005 620.0 181.049698 29.0 191.070496 58.0 193.048706 20.0 194.117706 20.0 202.049606 19.0 206.082108 21.0 208.0737 196.0 212.0923 999.0 223.097 110.0 238.110703 15.0 267.087402 53.0 282.044006 33.0 282.06839 15.0 282.101593 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347038 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 212.1208 Da; putative annotation: N/A; putative formula: C8H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N12_neg_2:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347038 SCANS=25499 57.033501 381.0 59.012901 999.0 71.012703 247.0 71.049301 260.0 72.991997 423.0 73.028397 314.0 80.963997 283.0 83.049202 373.0 85.028603 483.0 87.007896 728.0 87.044098 335.0 95.049202 236.0 96.959 372.0 97.028702 213.0 97.064796 350.0 99.044098 373.0 107.049103 214.0 109.065102 400.0 111.044197 479.0 113.023102 259.0 115.039001 220.0 116.927498 275.0 121.065201 245.0 123.044899 408.0 123.080704 259.0 125.059799 346.0 126.903801 234.0 127.038902 235.0 135.080597 310.0 137.060806 456.0 139.075607 395.0 145.039597 270.0 147.080399 241.0 149.059998 237.0 151.075699 313.0 153.055099 250.0 163.075806 269.0 165.091904 249.0 175.076202 253.0 179.070999 261.0 191.070206 257.0 191.107498 242.0 205.086304 261.0 205.123398 225.0 219.489502 386.0 229.123306 220.0 271.134491 215.0 343.1922 252.0 449.173187 703.0 449.220306 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347039 PEPMASS=257.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 47.9016 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-1d-2_IR002_rerun_337:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347039 SCANS=25500 61.986698 17.0 71.509003 11.0 118.429604 11.0 134.023193 13.0 137.022797 51.0 165.018204 141.0 167.022202 10.0 177.0056 19.0 178.013397 54.0 180.042007 85.0 181.012894 18.0 192.629196 10.0 195.016296 380.0 202.957001 11.0 210.039993 999.0 221.841599 40.0 223.574707 12.0 225.027298 45.0 257.939514 99.0 258.061188 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347040 PEPMASS=188.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 41.9744 Da; putative annotation: N/A; putative formula: CH-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060055:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347040 SCANS=25501 76.022697 14.0 144.045502 180.0 145.042297 31.0 145.048798 678.0 146.052704 31.0 146.061005 999.0 172.040207 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347041 PEPMASS=818.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 477.1555 Da; putative annotation: N/A; putative formula: C23H28NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347041 SCANS=25502 101.0252 145.0 125.023499 121.0 161.0448 320.0 173.1082 95.0 179.057495 579.0 341.107391 999.0 619.295288 179.0 656.206482 277.0 665.229919 279.0 666.24707 279.0 731.339478 488.0 737.228821 294.0 818.270691 670.0 818.310791 413.0 818.379883 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347042 PEPMASS=553.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 388.2463 Da; putative annotation: N/A; putative formula: C20H36O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0158:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347042 SCANS=25503 75.008499 293.0 77.383202 42.0 78.918503 124.0 78.958603 210.0 80.916397 66.0 83.013496 133.0 85.029297 157.0 87.0084 131.0 87.491203 43.0 89.255798 41.0 91.918297 62.0 92.993896 50.0 95.013802 63.0 95.050102 67.0 95.4487 42.0 96.959999 145.0 96.969498 86.0 97.029404 54.0 99.008797 854.0 101.024399 57.0 111.009003 384.0 112.986198 64.0 113.024696 226.0 115.003799 55.0 129.019501 610.0 137.060806 48.0 139.003998 646.0 142.130493 55.0 143.035797 239.0 147.030106 262.0 157.014297 477.0 171.029907 378.0 189.039307 60.0 215.166 58.0 248.498199 50.0 249.090393 49.0 285.207214 999.0 324.033691 57.0 334.821411 60.0 399.048309 52.0 399.239197 62.0 443.228699 132.0 457.243286 268.0 475.2565 56.0 509.231812 64.0 553.21991 262.0 553.299988 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347043 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347043 SCANS=25504 57.033699 537.0 59.012901 893.0 69.033699 243.0 71.013 286.0 72.992104 584.0 73.028603 685.0 78.918098 421.0 79.956596 671.0 80.915802 676.0 80.964104 691.0 83.049301 420.0 85.028603 434.0 87.007698 417.0 87.0439 260.0 95.049202 354.0 96.959099 999.0 97.028702 377.0 97.065102 273.0 99.044197 435.0 101.023399 280.0 109.064903 219.0 111.007896 277.0 111.044403 406.0 113.059998 227.0 115.9198 244.0 116.927803 619.0 123.0438 219.0 125.060501 208.0 126.904404 447.0 135.080597 237.0 137.060806 277.0 137.096603 224.0 149.059998 302.0 151.111801 210.0 163.112793 212.0 165.091202 201.0 191.108307 226.0 219.330505 951.0 255.140396 194.0 273.185608 221.0 301.180695 195.0 315.196808 258.0 347.184998 196.0 391.20871 285.0 391.255707 271.0 435.195496 445.0 435.243408 581.0 461.215607 274.0 479.1828 662.0 479.245789 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347044 PEPMASS=1001.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 808.3876 Da; putative annotation: N/A; putative formula: C54H52N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:QC1:scan:9647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347044 SCANS=25505 72.9916 365.0 80.095398 154.0 80.286697 136.0 85.027901 219.0 92.107697 205.0 101.023399 143.0 103.002197 259.0 105.0177 163.0 112.045502 173.0 113.023201 999.0 151.753296 136.0 158.881699 138.0 161.008301 209.0 168.213394 139.0 193.033905 702.0 262.087006 155.0 391.082092 185.0 416.035095 176.0 419.485992 182.0 421.698303 188.0 657.853027 207.0 659.310791 204.0 785.27887 178.0 839.409119 370.0 964.796875 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347045 PEPMASS=288.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 93.9361 Da; putative annotation: N/A; putative formula: H-2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C5:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347045 SCANS=25506 57.906898 27.0 59.013199 124.0 60.526299 24.0 65.939903 25.0 71.013199 381.0 71.7183 27.0 72.992599 96.0 75.008202 107.0 78.958603 30.0 82.255798 28.0 85.029297 64.0 87.008499 138.0 89.024002 458.0 92.927902 138.0 94.925003 87.0 96.992996 50.0 99.008598 42.0 100.596397 29.0 101.024597 38.0 102.401901 27.0 105.019302 42.0 108.901802 184.0 108.996399 999.0 109.003601 64.0 111.009003 75.0 113.024498 54.0 113.239403 29.0 115.0037 132.0 117.019203 43.0 119.0354 47.0 129.019196 54.0 141.785706 29.0 143.034698 33.0 146.983002 254.0 159.029694 321.0 174.173004 31.0 176.901001 116.0 176.994705 53.0 177.040695 247.0 177.076797 45.0 183.027695 42.0 184.9776 39.0 185.007904 54.0 191.020294 54.0 195.050507 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347046 PEPMASS=447.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 135.9431 Da; putative annotation: N/A; putative formula: CN2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:10823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347046 SCANS=25507 59.013 81.0 72.414803 72.0 78.237503 76.0 83.049797 999.0 88.920799 81.0 89.024002 106.0 95.431 79.0 111.2379 70.0 112.033997 77.0 121.029503 384.0 123.045097 135.0 135.0298 79.0 146.961105 124.0 151.003601 78.0 152.008896 70.0 156.156799 79.0 169.014008 89.0 170.208603 77.0 174.955994 752.0 189.092102 760.0 190.095398 143.0 227.069 438.0 228.072006 100.0 236.563507 77.0 242.943497 107.0 262.306793 96.0 283.026611 76.0 295.024414 680.0 296.031097 150.0 300.028107 122.0 301.034912 143.0 307.825195 84.0 311.128998 486.0 312.132202 165.0 333.110992 466.0 357.283997 79.0 447.071411 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347047 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D92_NEG:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347047 SCANS=25508 52.384899 168.0 61.6315 195.0 71.0131 394.0 73.028801 212.0 75.008003 284.0 80.010399 243.0 81.540604 197.0 82.556503 218.0 83.229301 177.0 85.028801 304.0 87.007797 317.0 92.952904 208.0 99.007797 398.0 101.023499 393.0 103.717499 188.0 106.603401 180.0 129.018295 331.0 147.029007 406.0 148.758804 166.0 148.767593 228.0 148.777695 289.0 148.797897 279.0 148.806503 290.0 148.814499 199.0 160.2659 232.0 161.0448 999.0 173.533905 220.0 177.045898 224.0 184.158203 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347048 PEPMASS=667.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 447.1141 Da; putative annotation: N/A; putative formula: C14H26NO13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347048 SCANS=25509 71.012398 80.0 78.957802 233.0 83.012703 82.0 89.022903 418.0 100.038902 326.0 101.022797 648.0 107.214104 47.0 119.033401 999.0 131.724197 55.0 134.076004 51.0 142.050201 172.0 150.703796 50.0 154.050201 151.0 171.005798 192.0 202.070908 47.0 220.082306 403.0 271.136993 57.0 286.21521 53.0 345.130798 74.0 544.135803 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347049 PEPMASS=865.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 200.0256 Da; putative annotation: N/A; putative formula: C7H8N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_24:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347049 SCANS=25510 163.051895 356.0 221.067703 904.0 341.107605 617.0 342.108887 585.0 342.111908 637.0 383.117889 522.0 443.133789 662.0 443.133789 718.0 443.133789 783.0 446.477905 502.0 503.153503 337.0 503.816589 560.0 545.176025 617.0 587.180603 540.0 589.18811 585.0 605.735107 210.0 606.008911 76.0 665.206421 254.0 665.259705 560.0 665.88269 63.0 666.06311 299.0 667.21582 871.0 707.207581 337.0 707.216125 630.0 707.216125 999.0 707.220276 713.0 707.220276 738.0 827.257202 394.0 829.273682 484.0 865.213989 216.0 865.228088 337.0 865.242126 241.0 865.246826 630.0 865.246826 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347050 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 242.1313 Da; putative annotation: N/A; putative formula: C9H18N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_085:scan:3565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347050 SCANS=25511 54.513699 178.0 55.284199 241.0 57.033501 554.0 59.012798 999.0 71.0131 210.0 71.049301 239.0 72.9925 333.0 73.028397 494.0 85.028702 252.0 87.007797 378.0 87.043701 271.0 97.064499 334.0 97.113602 197.0 99.044197 328.0 100.932098 221.0 109.063499 226.0 116.927498 360.0 123.078598 241.0 125.059303 319.0 163.108704 222.0 241.126495 204.0 419.2005 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347051 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 324.1058 Da; putative annotation: Galactinol; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347051 SCANS=25512 210.968994 100.0 314.345795 138.0 341.109589 468.0 354.451904 122.0 383.118591 841.0 401.281708 105.0 443.141296 402.0 485.152008 309.0 503.160706 673.0 545.172974 262.0 575.181824 178.0 605.191223 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347052 PEPMASS=849.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 686.3309 Da; putative annotation: N/A; putative formula: C38H54O7S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347052 SCANS=25513 67.736298 474.0 71.012299 263.0 73.028 241.0 83.012398 126.0 90.911903 86.0 97.028099 101.0 101.023102 999.0 143.033905 205.0 161.044403 947.0 163.060104 248.0 205.071793 138.0 217.793106 83.0 247.083694 452.0 325.113495 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347053 PEPMASS=304.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 127.0647 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347053 SCANS=25514 58.028801 214.0 59.012798 377.0 71.012802 715.0 72.992104 547.0 75.007896 232.0 79.956398 465.0 80.964302 366.0 83.012703 239.0 85.028603 492.0 87.007698 579.0 89.023598 295.0 97.028503 284.0 99.007797 309.0 99.044197 233.0 99.924797 238.0 100.039497 379.0 101.023499 339.0 103.919197 821.0 109.028603 203.0 113.023399 254.0 115.919899 336.0 116.927498 330.0 123.044197 275.0 124.039497 245.0 126.055099 214.0 129.0186 290.0 139.039307 283.0 145.013596 214.0 146.960602 330.0 158.977905 234.0 168.065903 467.0 174.955704 999.0 176.035004 236.0 180.066193 213.0 184.061203 286.0 193.897705 205.0 208.061203 525.0 215.082397 435.0 217.0979 237.0 226.072098 361.0 235.925797 475.0 240.088196 266.0 258.098785 275.0 259.108612 313.0 261.020294 297.0 261.088287 433.0 261.124908 395.0 303.054413 251.0 303.074493 513.0 303.098389 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347054 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 246.1261 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347054 SCANS=25515 57.033501 248.0 59.012901 512.0 71.013199 204.0 73.028603 999.0 75.007896 238.0 81.034203 215.0 85.028702 296.0 87.007698 358.0 99.008301 233.0 113.023697 277.0 113.059799 237.0 123.044601 251.0 135.044601 229.0 149.060196 178.0 151.076294 226.0 161.097198 177.0 189.092804 179.0 215.143906 194.0 220.408096 347.0 220.433594 834.0 241.123993 223.0 245.117905 200.0 275.1297 226.0 275.163391 202.0 285.152496 209.0 287.128601 300.0 292.373505 217.0 303.128113 390.0 303.162506 237.0 329.139893 276.0 347.149994 381.0 361.164215 224.0 379.175903 187.0 391.137085 243.0 423.156097 939.0 423.214508 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347055 PEPMASS=360.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 101.9462 Da; putative annotation: N/A; putative formula: H-2N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:9012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347055 SCANS=25516 78.958298 179.0 96.967796 293.0 198.918396 396.0 216.9263 103.0 223.005203 275.0 241.011002 272.0 259.019012 480.0 270.941895 130.0 324.941193 95.0 342.96051 844.0 360.962494 999.0 360.983185 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347056 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 418.1625 Da; putative annotation: N/A; putative formula: C22H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347056 SCANS=25517 50.962799 34.0 59.0131 327.0 64.163597 36.0 71.013397 387.0 72.992897 37.0 85.029503 40.0 87.353897 40.0 89.0242 783.0 101.024597 242.0 113.024597 178.0 119.034798 322.0 129.853104 36.0 136.016403 93.0 139.039505 34.0 143.035095 85.0 144.429703 39.0 151.039993 593.0 158.2901 45.0 161.045303 73.0 165.056595 44.0 166.027405 190.0 175.076401 47.0 177.452698 43.0 179.056198 473.0 181.050598 999.0 190.063507 102.0 205.086502 187.0 236.324402 39.0 309.113098 78.0 324.099487 61.0 324.912292 47.0 327.124512 189.0 339.124695 161.0 357.132904 62.0 369.093811 46.0 369.135193 98.0 375.146301 47.0 387.145203 371.0 399.145111 259.0 417.15741 96.0 537.197205 957.0 579.203979 54.0 597.217773 752.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347057 PEPMASS=725.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 384.1419 Da; putative annotation: N/A; putative formula: C16H12N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:5205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347057 SCANS=25518 59.014599 171.0 71.013496 171.0 73.028999 171.0 89.027702 171.0 101.021202 400.0 113.015198 200.0 115.018501 171.0 142.053207 171.0 143.031403 400.0 159.987793 171.0 161.047195 599.0 172.992599 171.0 179.057907 999.0 180.056 171.0 203.062103 171.0 237.008698 171.0 263.078308 400.0 279.046509 171.0 282.978485 171.0 295.021515 171.0 323.037689 200.0 340.123291 171.0 341.101196 171.0 345.073486 171.0 366.113403 171.0 380.103912 171.0 383.132111 799.0 387.009613 171.0 423.00769 171.0 425.062408 171.0 440.979614 171.0 442.876404 171.0 457.096313 171.0 491.00351 171.0 502.029602 171.0 529.187378 171.0 544.9505 200.0 546.122375 171.0 573.018616 171.0 602.991821 171.0 605.026123 171.0 628.958313 200.0 640.966919 200.0 663.060913 171.0 665.146973 200.0 705.020813 171.0 707.186829 200.0 725.020081 171.0 725.209412 400.0 725.356995 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347058 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lincomycin CollisionEnergy:102040 (delta mass: 119.7935 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_019:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347058 SCANS=25519 79.958 35.0 127.039902 74.0 150.031403 54.0 165.055099 43.0 169.134094 843.0 170.118607 186.0 170.136703 75.0 171.011398 999.0 172.014496 82.0 173.008499 40.0 188.940308 104.0 193.0495 144.0 195.149002 33.0 197.127197 39.0 209.165894 112.0 211.060394 477.0 211.144608 38.0 212.063995 55.0 223.144302 79.0 225.160095 75.0 233.164597 39.0 235.144501 63.0 237.160004 124.0 241.155899 64.0 249.159302 31.0 253.154999 232.0 254.158401 35.0 259.144196 144.0 267.170105 54.0 277.155396 230.0 278.159088 41.0 295.007812 34.0 297.18161 39.0 314.048309 86.0 315.053589 53.0 325.158905 118.0 326.072601 34.0 343.051392 50.0 359.082092 130.0 361.079193 41.0 405.206207 465.0 406.209015 115.0 407.205414 37.0 441.183502 35.0 447.096191 63.0 451.211609 106.0 477.136414 40.0 494.093903 145.0 495.098602 41.0 496.0914 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347059 PEPMASS=214.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 35.051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347059 SCANS=25520 71.014099 774.0 78.959297 125.0 83.8209 66.0 84.045799 70.0 85.0298 72.0 86.025497 80.0 86.8843 70.0 88.040901 70.0 89.025101 999.0 96.970398 121.0 98.025902 323.0 101.025497 870.0 110.026398 104.0 113.0261 224.0 113.126297 62.0 119.0355 271.0 131.035706 85.0 142.051498 70.0 151.772095 78.0 153.066498 87.0 154.014496 72.0 161.044205 90.0 171.075897 268.0 179.054001 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347060 PEPMASS=529.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 304.1684 Da; putative annotation: N/A; putative formula: C19H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347060 SCANS=25521 57.033501 302.0 59.013 482.0 71.012802 661.0 72.992203 709.0 73.028503 953.0 75.007797 640.0 81.033501 253.0 83.012901 319.0 85.028503 397.0 87.007698 661.0 87.044403 230.0 95.049202 286.0 97.0289 452.0 99.007698 291.0 99.044197 517.0 101.023598 373.0 107.049301 231.0 109.028503 321.0 110.024101 186.0 111.044098 407.0 113.0233 331.0 116.927399 289.0 123.044098 310.0 125.0233 346.0 125.0597 244.0 127.039101 303.0 137.060394 435.0 139.038803 279.0 141.054901 278.0 142.349792 189.0 149.060394 213.0 153.055405 270.0 160.841202 411.0 161.060196 260.0 162.839706 472.0 165.092102 209.0 167.277298 190.0 177.056396 216.0 179.069397 204.0 181.050903 217.0 189.092194 219.0 191.070908 227.0 195.065002 208.0 217.694199 187.0 219.395996 999.0 261.114288 192.0 271.139099 213.0 274.082306 183.0 303.153992 311.0 529.200989 536.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347061 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 332.0902 Da; putative annotation: N/A; putative formula: C9H22N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347061 SCANS=25522 55.018002 291.0 59.012798 465.0 69.033798 284.0 71.012901 325.0 72.992203 742.0 73.028503 853.0 83.012901 373.0 85.028603 358.0 87.0075 381.0 89.454201 223.0 95.0494 374.0 97.028397 300.0 99.0075 375.0 101.023697 325.0 109.0289 300.0 116.927498 524.0 119.049202 237.0 121.064796 265.0 123.564598 240.0 160.842102 503.0 194.9841 246.0 201.092804 286.0 219.105606 365.0 222.015793 999.0 231.553604 225.0 242.813202 279.0 246.481201 241.0 349.093414 255.0 359.219696 272.0 525.17157 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347062 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 78.0471 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_064:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347062 SCANS=25523 57.033699 801.0 59.0131 999.0 69.033699 244.0 71.0131 288.0 71.049202 403.0 72.991997 758.0 73.028397 630.0 83.049202 268.0 85.028503 509.0 87.007698 651.0 87.043999 417.0 95.048897 522.0 97.028297 355.0 97.064796 360.0 99.044403 316.0 101.023697 258.0 107.049698 329.0 109.064598 431.0 111.0438 504.0 111.0812 252.0 113.023201 279.0 113.060402 262.0 121.0653 341.0 123.044296 256.0 123.080704 413.0 125.022797 293.0 125.059799 333.0 127.039299 250.0 133.065506 225.0 135.080902 287.0 137.059601 342.0 137.095901 531.0 139.039093 219.0 139.075104 624.0 139.111298 265.0 141.054703 224.0 147.081894 395.0 149.058502 250.0 151.0755 397.0 165.091202 930.0 165.124603 307.0 167.070999 229.0 178.278397 461.0 181.087708 309.0 183.102005 389.0 191.107605 310.0 209.079498 339.0 209.119507 326.0 227.130707 266.0 271.117706 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347063 PEPMASS=249.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347063 SCANS=25524 57.033699 110.0 59.012798 299.0 67.017899 80.0 69.0336 125.0 71.012901 209.0 72.992203 253.0 73.028702 332.0 75.007896 159.0 81.033699 132.0 83.049103 326.0 85.028503 255.0 87.007698 704.0 87.043999 154.0 89.023499 92.0 93.033401 143.0 95.013 180.0 96.959297 228.0 97.028503 145.0 99.007797 202.0 99.044296 224.0 101.023697 198.0 111.008003 120.0 111.0439 286.0 113.023201 138.0 115.038597 325.0 125.059799 96.0 127.038902 147.0 129.018402 154.0 129.055298 140.0 131.034103 118.0 137.023697 121.0 141.018494 78.0 143.034393 112.0 145.049805 114.0 155.0345 205.0 168.889099 216.0 173.044907 156.0 180.912003 175.0 187.060806 95.0 189.076294 81.0 191.056305 129.0 217.036301 114.0 217.071396 140.0 225.658997 103.0 231.0513 89.0 231.087006 337.0 248.839005 95.0 248.973495 353.0 249.062607 307.0 249.098206 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347064 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 286.1206 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347064 SCANS=25525 59.012901 715.0 71.012802 315.0 72.991997 392.0 73.028397 999.0 75.008102 228.0 81.033897 281.0 85.028801 436.0 87.008003 546.0 95.048897 307.0 97.028702 472.0 100.016502 269.0 101.0233 425.0 123.044502 251.0 123.081299 330.0 127.038498 290.0 129.141006 224.0 137.059799 271.0 165.054794 264.0 225.764099 413.0 229.122803 334.0 231.102005 298.0 241.123993 356.0 245.119095 272.0 247.098297 338.0 273.149506 303.0 275.130798 270.0 285.114685 261.0 317.141113 366.0 329.140015 309.0 343.157806 326.0 370.31839 286.0 405.151306 273.0 437.183594 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347065 PEPMASS=479.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 109.961 Da; putative annotation: N/A; putative formula: H2N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:2556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347065 SCANS=25526 97.043602 96.0 114.055702 35.0 123.052498 271.0 128.041107 258.0 143.048706 117.0 254.083206 52.0 351.126709 489.0 369.139801 783.0 401.122803 849.0 435.100189 408.0 461.105713 140.0 479.100708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347066 PEPMASS=807.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 646.3071 Da; putative annotation: N/A; putative formula: C29H42N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347066 SCANS=25527 57.033401 71.0 58.005001 85.0 59.012901 264.0 69.033501 62.0 71.012802 311.0 72.991997 113.0 73.028503 141.0 79.017899 362.0 81.033501 81.0 83.012802 270.0 84.020699 64.0 85.028503 125.0 86.000099 70.0 87.044601 50.0 89.023399 500.0 95.012703 238.0 97.028397 229.0 99.007797 700.0 99.044296 92.0 100.496399 41.0 101.023598 58.0 107.012802 38.0 109.028702 83.0 111.007896 76.0 111.044296 129.0 113.023499 999.0 113.0326 45.0 114.031403 304.0 115.039001 128.0 124.015602 95.0 125.0233 238.0 127.0392 98.0 128.010605 212.0 128.046799 42.0 129.018707 224.0 139.039505 161.0 143.034302 718.0 143.070007 66.0 146.642197 39.0 159.029297 47.0 160.175095 42.0 173.044907 89.0 187.060898 93.0 219.746506 58.0 219.771805 71.0 263.114899 41.0 305.125 103.0 509.218414 46.0 749.384216 61.0 807.37262 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347067 PEPMASS=528.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 96.0144 Da; putative annotation: N/A; putative formula: C4H4N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF19_NEG:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347067 SCANS=25528 54.360001 74.0 56.4282 72.0 65.444 79.0 65.597298 75.0 75.0084 88.0 76.910698 100.0 85.0289 340.0 86.032204 93.0 95.013298 143.0 96.016602 107.0 102.910202 77.0 113.020302 72.0 113.024002 780.0 114.026802 111.0 132.938202 70.0 151.038895 96.0 160.503098 71.0 175.024094 145.0 178.966003 81.0 185.670898 77.0 261.144409 172.0 276.167999 147.0 319.154114 93.0 320.157501 288.0 340.123901 77.0 345.462402 88.0 352.183289 243.0 365.47229 110.0 459.790314 81.0 471.591614 79.0 491.721191 74.0 499.454498 94.0 504.154388 77.0 528.216614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347068 PEPMASS=533.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 352.1003 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347068 SCANS=25529 57.601398 174.0 62.717602 187.0 73.029503 309.0 89.024399 477.0 101.024002 474.0 119.034599 256.0 120.266296 206.0 125.484398 205.0 138.680099 266.0 161.045502 627.0 163.061707 999.0 187.133896 223.0 188.476196 282.0 205.072601 343.0 397.857086 281.0 465.694092 284.0 500.8685 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347069 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 286.1208 Da; putative annotation: N/A; putative formula: C17H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347069 SCANS=25530 57.0336 199.0 59.012699 394.0 71.012802 204.0 72.992302 413.0 73.028503 999.0 75.007698 293.0 83.012802 127.0 87.007599 294.0 87.043999 131.0 95.048897 166.0 97.028198 290.0 99.007599 198.0 99.043701 311.0 101.023399 139.0 107.048897 144.0 109.028603 176.0 111.007599 187.0 111.043701 148.0 113.023201 217.0 113.059799 135.0 121.064598 141.0 123.044403 177.0 125.060097 148.0 127.039101 159.0 135.081207 128.0 137.059204 197.0 139.038803 143.0 151.074905 133.0 161.060394 129.0 163.075104 161.0 165.054703 155.0 171.080795 142.0 189.055695 140.0 215.1064 137.0 217.086395 151.0 220.119598 478.0 229.086395 149.0 241.123199 147.0 243.102097 139.0 257.116913 138.0 269.119812 132.0 275.129791 129.0 285.112793 214.0 285.148987 173.0 287.128387 139.0 299.127106 150.0 317.139191 194.0 329.140106 184.0 361.167603 159.0 405.154205 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347070 PEPMASS=365.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 136.0073 Da; putative annotation: N/A; putative formula: C7H5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:8688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347070 SCANS=25531 50.964401 72.0 56.9748 72.0 60.992401 78.0 78.958298 166.0 96.959297 488.0 102.096497 89.0 140.755707 71.0 142.965195 82.0 150.970306 93.0 153.019104 244.0 158.407898 79.0 192.742401 87.0 210.991699 999.0 218.423096 79.0 219.262604 101.0 250.935699 102.0 264.316101 83.0 270.885315 93.0 285.062408 114.0 303.502502 148.0 347.008514 496.0 365.019012 824.0 365.23349 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347071 PEPMASS=375.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 180.019 Da; putative annotation: N/A; putative formula: C5H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347071 SCANS=25532 71.012299 568.0 71.664299 104.0 80.1838 134.0 87.007202 567.0 89.023003 999.0 99.007301 591.0 101.022903 534.0 111.007301 399.0 113.022903 274.0 117.017799 137.0 123.007103 173.0 129.018005 686.0 141.018295 529.0 143.033798 164.0 154.123795 145.0 159.028793 452.0 166.028 369.0 177.039398 309.0 179.055206 808.0 208.064499 641.0 213.016098 380.0 321.082794 306.0 339.092896 228.0 375.068298 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347072 PEPMASS=795.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Phe (delta mass: 502.2167 Da; putative annotation: N/A; putative formula: C25H35N4O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347072 SCANS=25533 82.028397 11.0 109.039299 117.0 112.038696 12.0 127.049896 595.0 147.044006 42.0 164.070297 14.0 231.113297 14.0 275.10379 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347073 PEPMASS=174.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 66.0208 Da; putative annotation: N/A; putative formula: C3H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1093M_20210327_8wk_FBG:scan:9163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347073 SCANS=25534 65.013397 208.0 65.997398 103.0 66.008598 104.0 67.029099 59.0 68.013 35.0 81.044601 59.0 82.039902 88.0 91.028999 187.0 92.0242 49.0 104.024101 34.0 105.044601 170.0 106.040001 183.0 108.019302 36.0 108.055603 53.0 117.631302 45.0 119.023903 58.0 120.019096 56.0 120.055496 42.0 121.039703 48.0 130.039902 55.0 131.035004 77.0 131.060196 40.0 132.055603 626.0 133.039505 248.0 133.050705 219.0 133.059006 77.0 134.034897 67.0 134.047394 51.0 134.058594 100.0 144.055603 55.0 145.050705 42.0 146.034897 51.0 146.071304 145.0 147.018906 74.0 147.030197 125.0 147.038193 107.0 147.055298 354.0 147.066498 289.0 147.0746 56.0 148.050797 55.0 155.945999 319.0 156.055603 73.0 156.9431 57.0 173.956299 82.0 174.0298 113.0 174.041 105.0 174.049194 89.0 174.066193 999.0 174.077499 317.0 174.085495 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347074 PEPMASS=234.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 145.0385 Da; putative annotation: N/A; putative formula: C6H11NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347074 SCANS=25535 57.975498 16.0 57.98 49.0 58.028999 74.0 59.013901 206.0 68.9953 169.0 71.014702 999.0 72.9925 472.0 73.000198 41.0 80.050797 77.0 83.021698 176.0 85.028801 59.0 89.027603 288.0 100.041 107.0 112.983101 23.0 113.023399 23.0 115.003304 431.0 133.013794 241.0 134.045502 441.0 137.937897 88.0 197.903793 181.0 234.155807 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347075 PEPMASS=395.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 43.9993 Da; putative annotation: N/A; putative formula: N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347075 SCANS=25536 50.537498 51.0 59.012402 60.0 60.8591 45.0 71.002998 45.0 92.597198 58.0 102.947403 292.0 124.200897 66.0 124.742302 64.0 146.937302 687.0 154.298004 57.0 163.038605 79.0 174.955597 69.0 175.392395 53.0 178.627197 55.0 190.927597 677.0 195.066193 90.0 198.515305 64.0 245.081894 151.0 247.062195 74.0 261.077087 167.0 263.092987 126.0 276.761688 55.0 278.07901 363.0 279.086914 97.0 287.091888 105.0 289.071411 436.0 293.103088 877.0 299.351501 58.0 304.0961 122.0 321.097687 999.0 336.121185 530.0 351.144989 727.0 363.109497 153.0 382.233398 69.0 395.134399 747.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347076 PEPMASS=473.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347076 SCANS=25537 59.012199 89.0 87.142601 13.0 91.863297 17.0 91.867996 13.0 146.925598 12.0 153.524994 13.0 182.563202 11.0 193.104095 10.0 266.154388 15.0 268.13559 16.0 282.149597 19.0 308.165009 47.0 310.145386 124.0 324.160492 46.0 326.131195 30.0 327.104492 22.0 328.110687 960.0 328.984009 16.0 329.116913 22.0 334.179688 26.0 342.125397 38.0 344.143402 21.0 346.120697 85.0 352.160706 13.0 354.126312 35.0 368.177612 37.0 370.121094 247.0 370.159607 105.0 377.185394 16.0 388.132111 999.0 413.163391 213.0 455.174805 18.0 473.182709 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347077 PEPMASS=274.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 113.0223 Da; putative annotation: N/A; putative formula: C3H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347077 SCANS=25538 78.254501 22.0 85.073799 23.0 92.049103 47.0 92.8498 24.0 117.044296 872.0 117.052299 49.0 118.028397 52.0 118.064903 39.0 126.654198 24.0 128.902496 23.0 136.038895 162.0 138.0271 30.0 161.034393 984.0 162.018204 246.0 187.061493 292.0 188.045395 137.0 218.676697 24.0 230.117599 28.0 230.154495 66.0 231.051697 999.0 246.739105 26.0 274.0802 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347078 PEPMASS=805.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 612.1942 Da; putative annotation: N/A; putative formula: C34H34N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347078 SCANS=25539 59.012402 71.0 71.012398 112.0 73.027802 39.0 85.028397 253.0 87.007599 543.0 89.023399 148.0 95.012497 43.0 97.028 181.0 99.007797 20.0 101.023499 88.0 103.038803 89.0 109.028503 14.0 113.023102 614.0 113.031097 24.0 115.001999 73.0 115.039398 18.0 119.033897 48.0 125.023804 20.0 127.0392 26.0 129.018997 15.0 131.033997 21.0 139.002106 57.0 157.013 295.0 161.044693 50.0 171.005005 18.0 173.044296 55.0 175.008194 16.0 175.023605 596.0 179.055801 18.0 199.022293 12.0 217.034302 999.0 221.067993 13.0 223.060898 12.0 241.036804 21.0 247.082397 15.0 285.064789 50.0 302.650299 12.0 303.075195 63.0 321.083801 12.0 374.082703 16.0 381.103699 53.0 421.100098 440.0 423.462311 12.0 447.111786 188.0 458.468597 13.0 465.122711 356.0 479.110596 24.0 483.137787 82.0 539.128906 160.0 805.242188 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347079 PEPMASS=306.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichloro-2-methyl-1H-indole (delta mass: 108.9643 Da; putative annotation: N/A; putative formula: CH3NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-1d-3_IR002__261:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347079 SCANS=25540 59.7188 105.0 83.051598 98.0 93.025497 101.0 106.015099 127.0 112.400497 110.0 158.9832 144.0 167.040298 111.0 168.979095 226.0 197.981598 280.0 270.976593 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347080 PEPMASS=1369.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 987.7184 Da; putative annotation: N/A; putative formula: C63H89N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:5675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347080 SCANS=25541 97.028297 85.0 101.023102 473.0 103.618401 29.0 109.208504 34.0 112.039001 271.0 113.023102 349.0 114.647697 31.0 115.039001 33.0 116.321198 27.0 119.033699 86.0 125.023003 59.0 126.054298 70.0 128.448105 29.0 131.033798 136.0 142.049805 72.0 143.033905 148.0 154.049606 999.0 161.044098 403.0 164.034103 31.0 166.049698 57.0 179.054794 430.0 184.060394 55.0 195.456406 33.0 202.071106 76.0 221.065704 132.0 238.891403 43.0 258.809387 31.0 283.349609 34.0 335.330292 245.0 364.124695 49.0 381.335297 173.0 424.145203 84.0 436.377686 700.0 437.381287 115.0 439.737701 36.0 662.608704 48.0 680.616028 56.0 824.661011 84.0 842.670227 45.0 1004.72113 554.0 1005.721313 243.0 1099.76062 64.0 1141.766724 80.0 1369.848022 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347081 PEPMASS=298.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 133.0739 Da; putative annotation: N/A; putative formula: C5H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098494_n:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347081 SCANS=25542 53.262501 62.0 53.789799 60.0 59.012299 172.0 64.938103 56.0 71.012398 123.0 72.007599 73.0 72.0158 59.0 72.991798 129.0 73.028 282.0 74.023499 63.0 75.007202 218.0 78.957603 432.0 83.0121 74.0 85.027901 324.0 86.995399 55.0 87.007004 95.0 89.022903 223.0 96.958801 531.0 96.968498 67.0 97.7435 54.0 99.007103 91.0 101.022598 74.0 103.038902 80.0 104.033798 75.0 115.002296 67.0 118.049698 999.0 128.034103 647.0 129.018097 306.0 146.044693 79.0 147.028702 547.0 150.016495 129.0 152.917099 109.0 154.011505 92.0 157.013306 167.0 170.882294 291.0 171.029007 111.0 180.911804 102.0 234.123703 62.0 236.322998 63.0 238.066101 58.0 238.880203 99.0 240.876099 73.0 254.845093 123.0 259.974701 61.0 266.282196 67.0 267.896912 72.0 297.90799 139.0 297.942413 80.0 298.057007 131.0 298.087585 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347082 PEPMASS=313.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_05284:scan:5502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347082 SCANS=25543 78.918503 17.0 79.9571 14.0 80.964897 14.0 85.029198 11.0 96.960098 36.0 134.061203 280.0 136.076797 75.0 148.040497 229.0 150.055893 15.0 160.040298 76.0 164.071594 23.0 176.0354 160.0 201.092499 10.0 208.845093 16.0 233.081604 11.0 233.118393 27.0 251.143997 12.0 265.06131 12.0 267.114197 72.0 269.118591 33.0 269.154999 78.0 295.109009 999.0 298.048309 10.0 313.07431 30.0 313.090912 16.0 313.110992 145.0 313.144989 156.0 313.164307 14.0 313.180908 44.0 313.201691 17.0 313.219696 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347083 PEPMASS=972.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 631.6253 Da; putative annotation: N/A; putative formula: C42H81NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SPC-WM_n:scan:6638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347083 SCANS=25544 77.610397 163.0 85.028801 155.0 89.023499 717.0 89.783997 160.0 92.567902 147.0 101.023201 999.0 109.613701 145.0 109.908501 148.0 113.023598 713.0 115.919296 144.0 117.084198 162.0 119.034302 186.0 263.269287 147.0 305.040802 595.0 349.042786 170.0 405.014191 156.0 648.627686 242.0 727.924927 170.0 761.96759 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347084 PEPMASS=539.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 388.0781 Da; putative annotation: N/A; putative formula: C16H8N10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_35:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347084 SCANS=25545 50.089298 874.0 50.091702 572.0 53.7691 288.0 59.014 520.0 59.592999 290.0 73.026802 400.0 73.030899 603.0 87.103996 277.0 89.022598 686.0 101.026604 623.0 113.024399 482.0 151.062302 280.0 161.047607 999.0 179.054092 553.0 219.383698 344.0 221.054306 356.0 221.075394 573.0 230.697205 327.0 276.203186 326.0 279.149597 306.0 324.923187 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347085 PEPMASS=443.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Desmethylverapamil (delta mass: 4.2398 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S091:scan:28630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347085 SCANS=25546 159.036407 12.0 172.039703 12.0 173.046997 50.0 203.101395 40.0 381.184906 220.0 383.186615 55.0 391.278107 75.0 391.303192 37.0 397.233612 94.0 439.258301 999.0 439.308899 59.0 440.268799 199.0 441.261688 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347086 PEPMASS=497.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 318.0379 Da; putative annotation: N/A; putative formula: C18H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:4182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347086 SCANS=25547 44.999298 47.0 58.831902 47.0 59.011002 663.0 59.307201 47.0 71.008202 141.0 75.005402 94.0 85.027298 94.0 87.005898 47.0 89.023102 549.0 95.009201 47.0 99.006599 47.0 101.020599 94.0 111.008003 424.0 113.018898 302.0 119.032799 294.0 123.010597 94.0 131.032104 141.0 141.017395 656.0 142.973404 235.0 149.042297 94.0 156.988007 657.0 159.031906 188.0 161.044495 418.0 166.969193 94.0 168.989105 235.0 174.995499 47.0 177.035294 47.0 178.509995 47.0 179.053101 984.0 186.998093 94.0 201.0233 94.0 208.9832 348.0 211.001404 141.0 217.012802 47.0 220.985107 47.0 225.058701 47.0 229.010101 141.0 231.052094 47.0 236.860199 141.0 238.8629 94.0 239.008499 47.0 241.011505 47.0 256.994293 47.0 269.009186 47.0 292.832092 47.0 321.081207 94.0 334.836609 141.0 336.832611 47.0 339.088104 999.0 377.050201 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347087 PEPMASS=1092.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 919.9901 Da; putative annotation: N/A; putative formula: C64H125N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_84:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347087 SCANS=25548 126.044197 67.0 127.075699 425.0 127.075699 715.0 127.079201 999.0 171.050201 527.0 171.062698 175.0 171.062698 182.0 171.066803 466.0 171.066803 750.0 171.068893 398.0 171.068893 486.0 172.072098 972.0 836.091919 67.0 969.836121 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347088 PEPMASS=690.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 470.3614 Da; putative annotation: N/A; putative formula: C28H54OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097002_n:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347088 SCANS=25549 52.369099 129.0 59.012402 684.0 60.499001 110.0 71.012199 619.0 81.268204 125.0 82.378799 139.0 89.022903 999.0 89.306702 122.0 93.033096 135.0 100.489601 125.0 101.023003 515.0 112.742104 134.0 113.023102 252.0 119.033798 483.0 125.0961 328.0 147.385696 131.0 173.543793 130.0 192.082306 148.0 220.075195 200.0 281.249908 174.0 293.719604 126.0 312.906494 153.0 326.306488 188.0 539.885498 149.0 644.438904 500.0 678.627625 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347089 PEPMASS=337.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 100.0891 Da; putative annotation: N/A; putative formula: C6H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347089 SCANS=25550 57.033001 20.0 59.012402 210.0 71.008797 11.0 71.012398 149.0 72.991501 22.0 73.028 43.0 75.007301 243.0 83.012299 26.0 85.028 53.0 87.007202 11.0 89.023003 118.0 96.958504 14.0 101.016403 11.0 101.023003 201.0 113.004097 36.0 113.023102 85.0 113.095901 65.0 117.0177 25.0 119.033699 65.0 129.018097 49.0 143.034302 13.0 157.085907 258.0 161.044006 12.0 163.038605 13.0 165.054001 11.0 173.044601 76.0 175.081406 12.0 175.096603 260.0 179.055405 15.0 187.9832 15.0 196.017899 155.0 217.107803 16.0 219.050903 47.0 237.061401 499.0 269.017487 345.0 270.019714 15.0 319.141907 12.0 337.150909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347090 PEPMASS=553.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 244.0846 Da; putative annotation: N/A; putative formula: C13H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347090 SCANS=25551 82.028397 13.0 109.039299 124.0 111.0075 10.0 112.039398 11.0 119.048897 84.0 127.050003 576.0 128.053802 27.0 141.065903 54.0 163.039093 19.0 180.065796 24.0 185.056198 50.0 247.108307 97.0 261.088898 20.0 291.098907 999.0 292.101898 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347091 PEPMASS=284.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060"" (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6604:scan:5494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347091 SCANS=25552 55.449001 29.0 66.496201 31.0 66.754601 35.0 67.931801 33.0 71.876297 32.0 77.275703 29.0 78.809502 29.0 78.988602 30.0 79.957298 62.0 80.964996 40.0 91.686203 31.0 96.960197 31.0 117.160301 35.0 127.605797 29.0 157.356705 32.0 172.113205 505.0 210.275894 65.0 216.102905 999.0 216.114304 66.0 222.157501 32.0 240.101501 181.0 284.10379 32.0 284.122589 43.0 284.140411 131.0 284.158813 100.0 284.194489 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347092 PEPMASS=331.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 113.1273 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:HLB_aH2O_NEG_3:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347092 SCANS=25553 50.652599 106.0 57.033798 127.0 59.0126 109.0 69.444099 110.0 70.173698 97.0 80.963997 163.0 84.397202 106.0 95.631897 102.0 96.9589 368.0 110.4561 116.0 111.044098 158.0 145.602798 129.0 173.096695 114.0 199.074097 110.0 207.897705 120.0 218.000504 223.0 218.026505 453.0 230.412704 124.0 243.103699 114.0 243.138794 347.0 243.174606 279.0 269.154907 261.0 269.189209 197.0 287.129303 421.0 287.165314 866.0 287.200012 194.0 303.284485 147.0 313.144592 138.0 331.082703 187.0 331.119385 999.0 331.15799 832.0 331.184692 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347093 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 120.0209 Da; putative annotation: 3-hydroxybenzoic acid; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347093 SCANS=25554 50.940899 21.0 53.918701 18.0 57.033699 37.0 59.013302 140.0 66.247803 21.0 71.013397 183.0 72.992699 56.0 80.000603 22.0 83.5112 21.0 85.0289 56.0 87.008202 30.0 89.0242 117.0 93.034401 187.0 95.013802 29.0 96.551201 27.0 97.065903 39.0 101.024597 67.0 108.021202 24.0 113.024399 59.0 119.035004 32.0 121.029503 24.0 129.839294 25.0 136.016693 167.0 137.024399 999.0 149.024704 23.0 151.039597 24.0 179.035095 336.0 185.007996 46.0 209.0457 87.0 229.764008 23.0 239.056198 227.0 239.0784 30.0 299.078705 302.0 299.112213 47.0 299.149414 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347094 PEPMASS=293.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0107 Da; putative annotation: L-(?)-Malic acid - 40.0 eV; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C5:scan:59 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347094 SCANS=25555 59.013 18.0 65.671097 15.0 71.013397 999.0 72.992699 78.0 75.0084 30.0 85.029099 43.0 87.008499 79.0 92.612198 15.0 96.9599 361.0 96.992798 44.0 101.0243 20.0 111.008797 28.0 113.024597 34.0 115.0037 543.0 129.019196 31.0 133.014099 230.0 152.354507 13.0 159.029999 446.0 166.774902 15.0 177.024796 29.0 177.040405 531.0 195.051193 46.0 202.063599 14.0 230.609299 14.0 235.016098 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347095 PEPMASS=1007.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 342.0729 Da; putative annotation: Rosmarinic acid; putative formula: C18H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347095 SCANS=25556 71.012497 34.0 72.991699 62.0 85.028099 15.0 89.022903 47.0 91.7976 14.0 99.007401 11.0 101.023102 44.0 109.027901 28.0 113.023201 50.0 119.033798 20.0 123.043602 25.0 125.023102 22.0 133.028198 61.0 134.035995 18.0 135.043793 524.0 136.047394 12.0 151.0383 12.0 159.044006 12.0 161.0233 999.0 161.037506 14.0 161.044998 19.0 162.027298 30.0 175.039398 22.0 177.054504 27.0 179.033905 815.0 179.053802 17.0 180.037506 31.0 191.033905 19.0 197.044601 241.0 219.029297 89.0 221.044601 42.0 221.066193 28.0 233.044998 11.0 255.066299 19.0 297.076385 10.0 341.066193 389.0 342.071106 16.0 359.076385 147.0 360.080109 13.0 401.086914 118.0 431.098694 53.0 461.109589 37.0 549.080627 11.0 563.138977 27.0 670.06073 14.0 670.167419 16.0 725.193726 26.0 736.844971 21.0 887.245911 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347096 PEPMASS=685.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 596.3211 Da; putative annotation: N/A; putative formula: C32H44N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347096 SCANS=25557 56.4333 37.0 59.0126 449.0 61.987 38.0 71.012497 437.0 72.992104 58.0 85.028702 59.0 87.007599 49.0 89.023102 718.0 101.023201 450.0 101.546997 40.0 109.7304 37.0 113.023102 338.0 119.033798 354.0 133.903198 44.0 143.033798 89.0 152.008698 38.0 161.044495 143.0 179.055603 140.0 198.212204 39.0 218.223206 42.0 233.067093 54.0 315.072388 43.0 371.042206 39.0 441.272308 45.0 459.275787 95.0 477.286011 238.0 621.332825 74.0 638.816284 39.0 639.339722 999.0 639.442627 76.0 667.352905 469.0 685.35437 853.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347097 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 276.1001 Da; putative annotation: N/A; putative formula: C10H13N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347097 SCANS=25558 57.0336 262.0 59.012699 287.0 71.012604 277.0 72.992104 706.0 73.028397 999.0 75.007599 376.0 78.957901 187.0 79.9562 452.0 80.964203 662.0 83.049004 275.0 85.028198 268.0 87.007599 413.0 87.0439 281.0 93.033501 193.0 95.049004 224.0 97.028397 245.0 99.007797 331.0 99.043999 184.0 101.023201 267.0 109.027603 211.0 109.064796 206.0 111.0075 196.0 111.044098 366.0 113.023003 377.0 121.064499 229.0 123.044296 200.0 125.022598 245.0 127.0392 222.0 129.018402 266.0 135.080399 198.0 137.059799 246.0 139.039093 235.0 149.060303 234.0 151.0392 209.0 151.076096 199.0 153.055099 258.0 161.096298 185.0 163.075806 287.0 179.070801 245.0 193.086395 227.0 201.092102 194.0 215.107193 197.0 217.123306 233.0 219.099899 254.0 225.8237 193.0 225.845505 188.0 231.139801 187.0 275.093689 204.0 439.159912 183.0 471.123291 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347098 PEPMASS=459.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 310.1423 Da; putative annotation: N/A; putative formula: C17H26OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347098 SCANS=25559 59.012798 784.0 69.033203 187.0 71.012802 572.0 72.992104 999.0 73.028503 783.0 75.007797 920.0 81.033699 241.0 83.012901 230.0 83.049103 281.0 85.028503 773.0 87.007698 597.0 87.043701 268.0 89.023201 305.0 93.033302 185.0 97.028397 531.0 99.007698 330.0 99.044098 500.0 101.0233 449.0 107.0495 293.0 109.028702 197.0 109.065399 191.0 111.044197 394.0 113.0233 468.0 113.059799 238.0 115.039101 290.0 121.064697 293.0 123.044502 344.0 125.022797 234.0 125.059402 395.0 127.039001 268.0 131.033707 231.0 137.060104 318.0 139.038895 261.0 139.076294 225.0 141.054596 218.0 149.059692 219.0 151.039307 299.0 151.0755 252.0 153.054993 227.0 163.075699 276.0 165.054092 231.0 175.075897 252.0 181.049805 179.0 219.102295 187.0 220.728195 245.0 220.753998 512.0 413.178802 191.0 423.161407 206.0 459.144714 555.0 459.197113 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347099 PEPMASS=1175.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 996.4024 Da; putative annotation: N/A; putative formula: C69H56O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_GC3_01_8316:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347099 SCANS=25560 87.008797 142.0 89.026001 126.0 96.957397 53.0 101.025497 178.0 112.983299 763.0 113.023102 215.0 119.034897 202.0 125.021797 203.0 127.0392 42.0 131.039001 81.0 141.011597 71.0 143.034805 487.0 149.057693 43.0 161.002701 64.0 161.043396 323.0 164.2341 49.0 178.032196 49.0 179.055206 74.0 181.044296 113.0 193.007401 72.0 209.004807 71.0 215.294693 54.0 227.047302 58.0 275.069885 70.0 293.075104 69.0 355.216309 68.0 493.257507 42.0 494.61969 66.0 507.025787 44.0 511.087189 44.0 513.284729 48.0 558.552124 74.0 605.332886 708.0 606.335388 80.0 701.356812 77.0 713.346619 47.0 767.37262 60.0 772.364075 49.0 899.431885 298.0 900.428772 68.0 929.432922 96.0 930.418579 77.0 1061.495605 999.0 1062.421631 67.0 1062.483276 352.0 1063.497314 74.0 1083.464233 243.0 1084.397705 52.0 1129.464111 290.0 1130.446533 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347100 PEPMASS=557.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 54.0638 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347100 SCANS=25561 56.768299 208.0 56.837101 178.0 59.013 447.0 61.5532 188.0 69.033501 195.0 71.012901 594.0 71.067596 221.0 71.245399 190.0 72.992203 499.0 73.028397 999.0 75.007599 465.0 78.917503 240.0 81.033501 330.0 83.0494 221.0 85.028603 543.0 87.007599 475.0 87.043701 302.0 97.028801 475.0 99.044296 362.0 101.023697 350.0 109.065399 399.0 111.0448 441.0 111.623497 210.0 113.023598 297.0 113.060097 228.0 116.927299 291.0 123.044296 317.0 125.0597 398.0 137.060104 275.0 139.038803 286.0 139.077301 262.0 151.039307 231.0 157.0504 295.0 160.841797 602.0 162.839203 428.0 181.0495 219.0 193.088394 244.0 198.768799 197.0 223.120895 493.0 224.560104 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347101 PEPMASS=515.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 352.1169 Da; putative annotation: N/A; putative formula: C18H24O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347101 SCANS=25562 57.033401 288.0 59.012798 533.0 69.033699 300.0 71.012703 666.0 72.992203 999.0 73.028503 934.0 75.007698 553.0 81.0336 340.0 83.012802 204.0 85.028397 625.0 87.007698 508.0 95.049202 401.0 97.028297 495.0 99.007896 404.0 99.043701 396.0 101.0233 510.0 107.049004 302.0 109.0644 211.0 111.007698 311.0 111.043999 423.0 113.023399 334.0 116.927399 406.0 121.065002 313.0 123.0439 466.0 125.0233 392.0 125.8722 213.0 126.904099 219.0 127.038803 224.0 135.044098 273.0 137.060104 437.0 139.038803 280.0 145.049805 238.0 147.044907 200.0 149.059402 274.0 151.039505 227.0 153.054504 279.0 160.841003 649.0 162.838501 580.0 163.075195 293.0 179.071396 218.0 189.090698 291.0 193.0849 219.0 203.1064 213.0 205.085999 213.0 219.102997 210.0 221.080002 233.0 223.096497 253.0 225.759506 425.0 515.179382 606.0 515.20697 596.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347102 PEPMASS=513.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 288.1373 Da; putative annotation: N/A; putative formula: C18H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347102 SCANS=25563 57.033699 339.0 59.012901 819.0 71.012703 348.0 72.991997 705.0 73.028397 999.0 75.007698 537.0 83.013 340.0 85.028702 473.0 87.007698 707.0 87.044197 350.0 95.0495 386.0 97.028702 480.0 99.007896 372.0 99.044098 359.0 101.023201 241.0 107.0494 238.0 109.028801 449.0 111.044502 469.0 113.023598 403.0 115.039299 241.0 116.927803 369.0 121.064903 235.0 123.044502 466.0 125.023598 276.0 125.059799 361.0 127.038902 244.0 129.018402 203.0 137.059998 426.0 139.039505 405.0 139.075607 278.0 147.080597 228.0 149.059692 219.0 151.039307 199.0 151.075897 333.0 153.055298 472.0 160.841797 391.0 161.059799 214.0 162.838501 400.0 163.076004 319.0 165.055405 209.0 167.034302 202.0 175.076096 203.0 191.071396 273.0 205.086395 221.0 225.923706 236.0 229.087601 275.0 275.128998 278.0 287.09549 221.0 305.140106 243.0 513.201416 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347103 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 312.1369 Da; putative annotation: N/A; putative formula: C12H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347103 SCANS=25564 57.0336 373.0 59.012699 830.0 71.012901 279.0 72.992203 789.0 73.028503 999.0 75.007797 331.0 81.033401 229.0 83.012802 281.0 83.048897 235.0 85.028503 257.0 87.007599 419.0 95.048897 224.0 97.028297 459.0 97.064697 223.0 99.008301 329.0 99.044098 376.0 101.023499 266.0 107.0494 205.0 109.028503 242.0 111.008102 270.0 111.043999 329.0 113.023804 250.0 115.919899 323.0 116.927597 488.0 121.065002 313.0 123.044197 273.0 125.023399 273.0 137.059692 271.0 139.039597 226.0 149.060104 294.0 151.039307 236.0 161.060303 209.0 163.075897 271.0 165.054993 238.0 167.070801 212.0 175.076202 246.0 177.054199 212.0 189.092194 224.0 199.076294 233.0 201.091705 231.0 225.898499 347.0 267.139099 258.0 269.118896 285.0 273.115814 271.0 285.11441 294.0 311.128296 212.0 355.118011 332.0 387.139404 280.0 387.187714 218.0 463.191986 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347104 PEPMASS=366.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 187.0539 Da; putative annotation: N/A; putative formula: C13H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347104 SCANS=25565 71.011902 118.0 71.012497 331.0 71.0131 566.0 71.013603 702.0 71.014198 515.0 71.014801 281.0 84.011597 77.0 84.012299 244.0 84.013 424.0 84.013802 531.0 84.014503 399.0 84.015198 226.0 85.028503 83.0 85.029297 93.0 85.029999 74.0 101.024696 77.0 103.178101 84.0 109.4095 77.0 110.4711 76.0 113.023003 121.0 113.024101 159.0 113.0252 146.0 113.026398 95.0 114.021103 133.0 114.022202 432.0 114.023399 758.0 114.024498 999.0 114.025703 778.0 114.026802 453.0 114.028 138.0 114.031303 114.0 114.032402 96.0 120.747704 76.0 156.031799 97.0 156.0336 145.0 156.035507 147.0 156.037292 101.0 186.041794 183.0 186.044205 321.0 186.0466 369.0 186.048996 251.0 186.051407 94.0 276.068909 187.0 276.073212 327.0 276.077606 415.0 276.081909 315.0 276.086304 176.0 366.109009 98.0 366.115601 104.0 366.122314 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347105 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylquinolin-4-ol (delta mass: 138.9949 Da; putative annotation: N/A; putative formula: C2H7NO2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix502_neg_CE45:scan:4590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347105 SCANS=25566 157.016693 10.0 158.060898 792.0 183.011993 15.0 218.061203 14.0 227.026596 22.0 252.022202 18.0 253.029907 242.0 254.037704 92.0 268.053314 21.0 280.016693 18.0 281.024811 135.0 282.032593 999.0 297.153015 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347106 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_1:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347106 SCANS=25567 52.528099 33.0 57.033501 41.0 58.375198 27.0 58.432999 26.0 59.012798 201.0 61.713299 32.0 71.012901 113.0 73.028503 67.0 75.007797 78.0 78.9179 58.0 83.012802 51.0 85.028397 246.0 87.001701 59.0 87.007698 938.0 89.023499 53.0 90.9328 27.0 91.065002 27.0 96.959099 77.0 97.028397 120.0 101.0233 220.0 105.018303 43.0 109.028503 44.0 111.007797 142.0 113.023697 71.0 125.023499 35.0 129.018295 269.0 131.033493 41.0 141.018707 56.0 157.049194 44.0 170.889801 999.0 178.8582 85.0 219.050797 106.0 222.195099 88.0 250.7397 87.0 250.845093 121.0 251.077301 878.0 251.105301 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347107 PEPMASS=442.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 229.1561 Da; putative annotation: N/A; putative formula: C14H19N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_17:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347107 SCANS=25568 125.137497 25.0 168.519104 13.0 169.054596 999.0 170.005997 85.0 213.033493 289.0 214.039398 30.0 227.005203 123.0 228.057907 15.0 281.188385 12.0 304.847687 26.0 372.822693 27.0 394.857788 20.0 396.97229 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347108 PEPMASS=362.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 150.0533 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347108 SCANS=25569 78.960701 72.0 96.971001 227.0 168.985107 106.0 211.002396 552.0 212.006393 999.0 229.009705 41.0 230.0177 41.0 344.039703 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347109 PEPMASS=711.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 368.0957 Da; putative annotation: N/A; putative formula: C19H12N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347109 SCANS=25570 207.066605 20.0 241.050201 146.0 256.073486 132.0 268.072906 25.0 271.096893 757.0 272.101288 58.0 284.104095 101.0 299.128113 475.0 343.118103 999.0 344.121613 67.0 387.106506 46.0 433.148499 40.0 457.413605 29.0 505.172913 31.0 549.160889 146.0 689.059082 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347110 PEPMASS=617.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 129.9667 Da; putative annotation: N/A; putative formula: C3H2N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347110 SCANS=25571 55.5951 82.0 56.896198 97.0 60.6992 89.0 64.260399 82.0 75.987801 92.0 76.614998 98.0 80.792801 109.0 86.050003 96.0 92.062302 271.0 94.329803 105.0 101.0243 208.0 128.959305 639.0 161.045593 333.0 163.060394 135.0 196.976395 307.0 198.564606 120.0 205.071198 533.0 219.780197 111.0 247.082504 142.0 289.026886 369.0 325.11441 191.0 335.933105 120.0 340.118011 120.0 355.701904 116.0 356.106293 133.0 367.123596 999.0 385.777588 114.0 409.137085 251.0 451.075897 615.0 598.639221 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347111 PEPMASS=379.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 120.0705 Da; putative annotation: N/A; putative formula: C7H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347111 SCANS=25572 52.455101 48.0 52.932301 43.0 53.077599 40.0 53.230801 45.0 54.846802 39.0 56.6297 40.0 58.948101 51.0 67.655403 44.0 67.837196 47.0 70.7108 42.0 74.023697 202.0 78.958 251.0 85.5849 47.0 88.562798 47.0 96.968597 999.0 101.0709 147.0 128.034195 108.0 138.979095 58.0 143.045303 72.0 143.118393 43.0 145.061096 66.0 149.041702 49.0 168.9897 58.0 198.917404 241.0 199.001007 77.0 207.451996 46.0 217.066101 47.0 217.078995 63.0 219.936707 45.0 259.022186 967.0 269.125214 139.0 271.140411 141.0 313.115204 127.0 335.103699 68.0 337.080994 52.0 378.979187 74.0 379.092499 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347112 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of adrenaline - 40.0 eV (delta mass: 39.0109 Da; putative annotation: N/A; putative formula: C2HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D171_NEG:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347112 SCANS=25573 51.364799 134.0 61.434299 138.0 62.438099 156.0 63.7967 139.0 67.957497 137.0 73.029099 809.0 73.040298 832.0 78.066803 145.0 79.592102 144.0 80.058403 169.0 82.242302 133.0 83.453102 140.0 86.863403 138.0 90.209801 159.0 94.655701 156.0 113.906998 156.0 147.044495 336.0 152.192505 172.0 161.044998 999.0 164.071106 489.0 173.4729 297.0 195.597794 180.0 211.977203 159.0 221.092102 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347113 PEPMASS=389.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 32.0332 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347113 SCANS=25574 57.0336 268.0 59.013 441.0 69.033699 168.0 71.012901 320.0 72.992104 803.0 73.028503 646.0 75.007698 341.0 78.522003 167.0 81.033302 191.0 85.028297 463.0 87.007797 840.0 87.0439 194.0 89.023598 156.0 95.0495 208.0 97.028702 321.0 97.065002 229.0 97.123398 160.0 99.007103 178.0 99.044098 427.0 101.023499 323.0 111.044502 269.0 113.023102 381.0 113.059601 182.0 115.039497 182.0 121.065102 255.0 123.044502 325.0 125.023903 203.0 127.039299 219.0 128.119202 170.0 135.0811 160.0 137.023193 157.0 137.060303 517.0 138.055893 250.0 139.076004 267.0 149.059402 155.0 151.076096 224.0 153.054794 242.0 161.059601 191.0 163.075607 216.0 165.055801 222.0 167.070404 169.0 168.901703 177.0 191.070694 163.0 215.1073 196.0 220.620697 842.0 235.0979 212.0 353.125214 530.0 353.161285 536.0 357.109894 236.0 389.138 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347114 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 156.0217 Da; putative annotation: N/A; putative formula: C3H4N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_027:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347114 SCANS=25575 57.033699 373.0 58.0289 358.0 59.012798 999.0 71.012802 417.0 72.992302 771.0 75.007797 475.0 85.028702 697.0 86.023399 418.0 87.008202 689.0 97.028297 512.0 99.008301 303.0 112.040802 492.0 113.022301 319.0 124.038803 386.0 125.023003 336.0 136.075195 423.0 137.060501 355.0 149.059494 331.0 159.081604 617.0 161.094406 514.0 178.2939 510.0 187.111496 728.0 189.091995 368.0 205.123505 377.0 207.061005 358.0 231.101395 513.0 233.082703 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347115 PEPMASS=600.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 437.2048 Da; putative annotation: N/A; putative formula: C22H31NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D5:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347115 SCANS=25576 57.033798 101.0 59.013199 454.0 71.013199 89.0 73.8825 51.0 83.013496 494.0 98.832603 49.0 101.024498 157.0 113.024902 81.0 122.07 47.0 145.050705 999.0 154.050705 49.0 163.609802 51.0 410.850403 58.0 466.874207 67.0 499.701691 66.0 571.178284 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347116 PEPMASS=500.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 351.0945 Da; putative annotation: N/A; putative formula: C10H18N5O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347116 SCANS=25577 71.014702 742.0 89.023598 367.0 89.603897 247.0 113.023697 394.0 131.035995 697.0 175.025101 467.0 175.9328 321.0 177.037094 458.0 202.049301 220.0 338.087799 999.0 338.783997 284.0 379.956696 477.0 380.944214 330.0 440.123505 348.0 500.141296 962.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347117 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-76_NEG:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347117 SCANS=25578 62.1217 16.0 62.7724 17.0 63.459702 17.0 73.936401 16.0 75.008698 82.0 87.008598 17.0 89.024101 215.0 101.024101 20.0 101.495796 16.0 104.923302 17.0 106.321999 17.0 111.684502 28.0 113.024498 54.0 117.539398 18.0 119.034897 91.0 119.088699 16.0 125.024002 19.0 128.641296 18.0 131.034897 17.0 134.9664 17.0 141.645706 17.0 143.035095 88.0 143.532303 19.0 144.073898 18.0 144.9897 16.0 149.046494 41.0 161.044601 138.0 179.055298 999.0 179.847305 26.0 206.278305 16.0 207.0383 56.0 225.047897 91.0 248.3965 17.0 255.233994 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347118 PEPMASS=263.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 88.0438 Da; putative annotation: N/A; putative formula: C4H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347118 SCANS=25579 55.0177 110.0 59.014301 171.0 79.957397 165.0 80.963097 999.0 85.030098 410.0 87.045303 242.0 107.047897 153.0 111.0187 156.0 113.0205 79.0 113.035698 866.0 119.047203 242.0 129.054993 168.0 143.033295 89.0 143.069901 133.0 175.049896 196.0 181.045105 299.0 191.079498 409.0 219.075897 657.0 263.018188 360.0 263.07019 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347119 PEPMASS=263.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 60.0319 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S1_W1:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347119 SCANS=25580 68.9963 322.0 80.964798 380.0 83.023903 64.0 89.005501 465.0 111.026802 297.0 113.033997 599.0 119.019699 231.0 119.049599 999.0 203.072403 502.0 219.078201 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347120 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 13.9785 Da; putative annotation: N/A; putative formula: H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:76 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347120 SCANS=25581 52.709599 268.0 56.5508 293.0 57.033501 282.0 58.0098 267.0 59.012699 999.0 60.290901 279.0 69.710403 246.0 71.012703 983.0 83.269302 259.0 85.028297 518.0 87.007599 672.0 94.991798 290.0 99.0075 603.0 118.965103 443.0 129.018204 540.0 129.208206 311.0 130.965103 961.0 131.070206 337.0 145.043793 266.0 148.975601 374.0 149.671402 281.0 158.9599 478.0 176.970596 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347121 PEPMASS=545.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 380.074 Da; putative annotation: N/A; putative formula: C12H21N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347121 SCANS=25582 52.7439 12.0 54.0779 13.0 57.034 21.0 57.0681 15.0 71.013298 20.0 83.013496 15.0 85.029198 160.0 86.174896 16.0 89.0243 18.0 101.024399 42.0 104.5746 15.0 111.009003 29.0 119.035202 48.0 129.019302 132.0 129.378296 18.0 147.029999 324.0 179.035797 33.0 179.864807 17.0 191.019897 999.0 191.055496 139.0 213.934998 20.0 257.375702 20.0 263.107605 17.0 353.0867 190.0 406.074188 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347122 PEPMASS=862.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 683.6125 Da; putative annotation: N/A; putative formula: C47H77N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347122 SCANS=25583 62.753601 38.0 71.013802 999.0 72.992897 75.0 78.9589 43.0 85.029503 159.0 89.024498 825.0 101.024399 386.0 113.024399 245.0 119.035301 372.0 143.034897 71.0 179.056198 272.0 255.230606 37.0 262.478912 41.0 309.317902 293.0 314.676788 36.0 325.184814 224.0 355.323303 165.0 410.365387 553.0 523.7146 42.0 816.663696 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347123 PEPMASS=441.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 100.0348 Da; putative annotation: N/A; putative formula: C5H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_58:scan:15953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347123 SCANS=25584 149.044907 768.0 261.077209 677.0 261.079712 256.0 261.079712 900.0 262.084595 528.0 264.464386 173.0 279.080292 999.0 279.085602 462.0 279.090912 710.0 323.023804 636.0 323.026611 421.0 323.097992 446.0 324.046997 594.0 367.709412 165.0 381.002991 694.0 381.98999 413.0 441.104614 867.0 441.131287 751.0 441.138 479.0 441.141296 215.0 441.144592 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347124 PEPMASS=479.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Cyano-4-fluoroindole (delta mass: 320.118 Da; putative annotation: N/A; putative formula: C17H21O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:3611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347124 SCANS=25585 44.998199 139.0 59.015099 139.0 68.996201 119.0 80.910599 119.0 85.028397 139.0 89.020203 417.0 95.010399 139.0 96.954498 119.0 101.021698 139.0 101.736298 119.0 113.024696 278.0 113.841904 119.0 116.921402 119.0 119.035599 278.0 120.287003 119.0 124.011497 278.0 125.513802 119.0 126.018097 119.0 135.966293 119.0 138.627396 119.0 139.046402 999.0 140.977005 119.0 159.028107 278.0 161.0495 139.0 169.027206 119.0 174.945007 119.0 177.042496 119.0 179.062103 139.0 180.994904 139.0 183.031204 119.0 216.995804 139.0 246.9953 119.0 249.064804 119.0 265.019806 119.0 268.974213 119.0 273.027405 119.0 371.026611 119.0 379.047211 119.0 392.979401 139.0 394.9823 119.0 407.055389 119.0 409.986786 119.0 419.258514 119.0 425.059509 119.0 458.958008 119.0 479.222595 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347125 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347125 SCANS=25586 58.382999 66.0 59.012199 301.0 71.012199 148.0 72.991501 129.0 73.027901 226.0 73.417801 69.0 75.007103 121.0 78.047203 79.0 78.957603 440.0 81.032898 79.0 85.027802 294.0 87.007301 130.0 87.043602 83.0 90.320999 111.0 96.958603 999.0 97.027702 193.0 97.064301 80.0 99.007797 84.0 99.043701 177.0 100.145401 74.0 101.023201 96.0 102.939301 81.0 105.017403 84.0 111.007401 150.0 111.0438 170.0 113.0224 116.0 114.791397 83.0 115.038498 124.0 117.0177 462.0 125.059502 128.0 127.039299 121.0 129.017593 77.0 137.059204 102.0 153.054398 88.0 191.055603 136.0 191.091904 247.0 197.512405 75.0 198.991699 112.0 212.970795 155.0 231.051697 105.0 240.966293 113.0 241.072906 178.0 259.044006 170.0 259.081604 569.0 259.119507 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347126 PEPMASS=173.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALA-GLY (delta mass: 27.9881 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347126 SCANS=25587 70.0299 11.0 71.014 20.0 72.0457 30.0 73.041 17.0 82.030296 12.0 84.046097 35.0 86.061798 27.0 87.056999 37.0 93.035202 12.0 96.010101 21.0 98.025597 12.0 100.041298 19.0 101.073097 354.0 107.026299 20.0 109.042 65.0 111.0578 23.0 112.041702 30.0 113.037003 11.0 114.020897 26.0 117.067902 26.0 127.052002 999.0 128.035995 120.0 128.055496 28.0 129.067596 39.0 129.104095 14.0 130.0513 47.0 130.087906 13.0 131.091797 15.0 145.061707 60.0 155.045593 167.0 156.029907 15.0 173.054901 38.0 173.0905 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347127 PEPMASS=363.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 152.0843 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347127 SCANS=25588 55.017601 78.0 58.004601 52.0 59.0126 117.0 65.1661 12.0 68.996803 65.0 71.008797 20.0 71.012497 217.0 72.991898 100.0 73.028297 17.0 73.357201 13.0 76.876701 14.0 77.0382 13.0 79.0541 69.0 83.008499 15.0 83.012703 154.0 85.028099 34.0 85.999603 140.0 87.007301 35.0 88.497704 16.0 89.023102 177.0 97.064301 16.0 99.0075 413.0 99.9245 89.0 101.023102 399.0 109.065201 14.0 109.329002 13.0 113.023102 90.0 113.994904 41.0 114.031097 62.0 115.038902 127.0 115.919197 53.0 116.926697 23.0 117.827499 14.0 119.033699 160.0 125.0233 28.0 143.033997 43.0 144.922104 18.0 158.9375 19.0 169.086197 692.0 202.928604 23.0 266.201385 16.0 294.397095 15.0 354.008789 17.0 363.166412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347128 PEPMASS=307.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 105.1041 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_03_serum_19_1797:scan:3592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347128 SCANS=25589 49.287102 50.0 50.107101 58.0 50.925098 50.0 54.555401 54.0 57.466801 56.0 57.485901 46.0 62.684601 51.0 63.6245 62.0 64.172897 53.0 65.916 54.0 67.981796 61.0 78.122101 52.0 101.440102 56.0 102.313599 50.0 109.065804 69.0 158.702805 57.0 162.104706 156.0 163.112198 60.0 173.474792 66.0 186.405807 55.0 187.635895 62.0 198.817596 54.0 202.078796 572.0 245.191193 442.0 263.201813 999.0 267.514313 66.0 271.170502 109.0 289.181091 520.0 289.195587 58.0 307.191315 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347129 PEPMASS=301.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 110.037 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347129 SCANS=25590 57.0336 133.0 59.012798 147.0 59.2948 157.0 69.033897 176.0 71.012802 221.0 72.992104 198.0 73.028603 292.0 75.007797 194.0 85.028702 306.0 87.007698 323.0 97.028397 225.0 99.007401 164.0 99.0438 190.0 101.0233 176.0 111.044296 164.0 115.039497 190.0 123.0812 152.0 125.060303 134.0 125.872803 208.0 127.038902 217.0 135.081207 177.0 137.060394 177.0 151.075806 150.0 165.089996 161.0 219.458298 999.0 233.065598 159.0 242.115799 142.0 257.103088 154.0 283.083099 237.0 301.056885 280.0 301.091187 890.0 301.130188 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347130 PEPMASS=422.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CINCHONIDINE (delta mass: 129.1608 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_30_EMR_04_44_DTA_Hilic_neg-EMR_04_44_DTA:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347130 SCANS=25591 59.013699 896.0 89.020798 87.0 96.9589 121.0 128.033997 278.0 142.053802 146.0 257.923401 49.0 293.175415 999.0 293.200592 53.0 422.281006 126.0 422.310089 568.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347131 PEPMASS=615.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 390.1692 Da; putative annotation: N/A; putative formula: C22H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096856_n:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347131 SCANS=25592 50.954601 54.0 55.7523 53.0 57.033001 92.0 59.012299 136.0 75.007202 999.0 89.022797 172.0 96.958504 317.0 105.976997 67.0 106.341103 71.0 113.022903 94.0 152.755402 61.0 164.047195 72.0 165.054703 389.0 168.034897 69.0 172.190994 70.0 184.388397 69.0 190.139297 71.0 190.996994 77.0 194.345001 68.0 194.438507 74.0 195.065308 400.0 199.264297 70.0 211.096893 178.0 246.427399 67.0 258.030914 64.0 296.959412 66.0 300.450012 67.0 304.294586 69.0 359.151398 387.0 372.197693 79.0 407.171814 229.0 487.50531 67.0 573.828125 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347132 PEPMASS=413.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 106.1183 Da; putative annotation: N/A; putative formula: C9H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_020:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347132 SCANS=25593 57.033501 625.0 59.0126 999.0 69.033401 382.0 71.012398 222.0 72.991798 972.0 73.028297 427.0 75.007301 271.0 79.219704 207.0 81.033897 292.0 83.049599 350.0 85.028099 562.0 87.0075 494.0 96.959099 297.0 97.028297 355.0 99.0075 441.0 99.0438 262.0 101.023499 310.0 111.043297 317.0 113.022202 417.0 116.926697 478.0 121.064598 424.0 123.044197 247.0 123.112801 238.0 125.058296 277.0 130.101593 234.0 133.067703 248.0 135.079407 407.0 137.057999 227.0 149.060303 341.0 149.095398 342.0 151.074203 286.0 161.060699 269.0 161.094101 236.0 173.097 214.0 175.110794 614.0 179.067993 296.0 191.108093 343.0 201.089798 378.0 201.128601 411.0 219.100998 479.0 307.117096 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347133 PEPMASS=473.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 280.1111 Da; putative annotation: Enterolactone; putative formula: C18H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347133 SCANS=25594 50.229301 64.0 51.533901 62.0 56.314201 61.0 58.203899 60.0 59.013802 778.0 65.039597 135.0 71.013901 595.0 75.008797 182.0 82.243301 64.0 85.0298 388.0 87.0093 146.0 95.014503 132.0 98.378197 68.0 99.009697 166.0 107.051498 999.0 108.789101 70.0 113.025299 573.0 115.353996 80.0 115.362 75.0 119.051498 371.0 121.030403 407.0 121.066902 173.0 130.043503 79.0 131.050903 90.0 133.066895 106.0 143.050705 92.0 145.066696 170.0 175.025894 113.0 189.056793 94.0 253.123901 96.0 297.114807 830.0 298.117096 124.0 473.146301 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347134 PEPMASS=299.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 108.0577 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_049:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347134 SCANS=25595 52.803001 305.0 57.0336 983.0 59.0131 632.0 71.012901 366.0 71.049896 318.0 72.992104 374.0 83.049004 349.0 87.007797 373.0 107.0485 394.0 109.026901 414.0 109.064499 365.0 123.043602 401.0 125.059502 414.0 137.059402 411.0 149.096207 999.0 193.087006 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347135 PEPMASS=319.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 156.0941 Da; putative annotation: N/A; putative formula: C12H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_064:scan:3582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347135 SCANS=25596 55.018398 230.0 57.0345 851.0 59.013699 598.0 71.012398 270.0 78.9188 839.0 85.029404 331.0 87.007896 222.0 105.018204 279.0 121.066704 261.0 123.081596 322.0 173.098602 255.0 231.178802 618.0 257.157593 473.0 275.168213 915.0 319.160187 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347136 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU057153 Chloralose (delta mass: 162.1807 Da; putative annotation: N/A; putative formula: C13H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347136 SCANS=25597 57.033501 363.0 59.012699 682.0 71.012802 343.0 72.992302 451.0 73.028503 562.0 75.007698 311.0 78.958199 349.0 79.956596 252.0 80.964203 427.0 85.028503 398.0 87.007797 588.0 87.044296 208.0 97.028702 463.0 99.008102 389.0 99.0438 259.0 101.023102 223.0 107.049797 278.0 109.028999 266.0 109.065002 228.0 110.974899 263.0 111.044197 408.0 113.023399 263.0 116.927101 222.0 121.065102 342.0 123.043999 346.0 125.023804 286.0 126.904198 490.0 135.044601 240.0 137.059601 366.0 139.039001 371.0 147.080902 243.0 151.039993 204.0 151.076004 240.0 163.075607 213.0 173.096603 270.0 175.076508 199.0 177.055801 224.0 187.076401 253.0 199.111496 233.0 201.091599 304.0 217.085602 223.0 219.744705 929.0 243.103104 324.0 288.936096 234.0 303.157898 261.0 331.119293 261.0 349.132202 295.0 381.156799 277.0 425.145599 492.0 469.138702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347137 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 260.1054 Da; putative annotation: N/A; putative formula: C8H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347137 SCANS=25598 57.0336 301.0 59.012798 589.0 71.013 257.0 72.992104 707.0 73.028503 999.0 75.007797 497.0 81.0336 240.0 83.012802 236.0 85.028503 279.0 87.007896 488.0 87.044098 195.0 95.0494 310.0 97.028603 449.0 99.007698 267.0 99.044197 452.0 101.0233 236.0 107.049301 234.0 111.043701 353.0 113.023499 244.0 113.060097 258.0 115.039299 293.0 121.065201 286.0 123.044296 316.0 125.023399 244.0 125.059998 226.0 127.039299 207.0 137.059998 323.0 139.039398 320.0 149.060303 206.0 153.054901 269.0 163.076004 244.0 165.055206 213.0 167.070908 202.0 177.091705 218.0 189.091095 209.0 191.070297 189.0 215.1073 232.0 219.101898 254.0 220.269699 382.0 243.102203 214.0 247.097504 204.0 259.097504 284.0 259.134003 239.0 273.113098 196.0 275.129608 207.0 303.124603 254.0 379.135498 374.0 423.127991 229.0 455.155396 904.0 455.192505 694.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347138 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 218.1304 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347138 SCANS=25599 53.952202 102.0 59.012901 588.0 61.987202 237.0 67.122704 106.0 71.012901 304.0 84.707497 106.0 89.023697 710.0 101.023499 164.0 107.220299 107.0 109.526001 109.0 117.559601 109.0 130.086502 135.0 130.635406 158.0 131.034195 142.0 149.044296 126.0 163.060593 827.0 221.245895 222.0 249.133698 999.0 275.154602 117.0 277.694397 113.0 289.180786 203.0 291.586792 111.0 313.1026 114.0 351.18219 130.0 381.188599 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347139 PEPMASS=319.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 139.9871 Da; putative annotation: N/A; putative formula: C2H5O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:5011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347139 SCANS=25600 59.011398 333.0 71.009903 285.0 78.956299 666.0 83.050301 285.0 96.9692 285.0 101.022697 285.0 120.971802 285.0 138.981293 999.0 152.992996 285.0 156.9767 285.0 161.091904 285.0 162.981003 333.0 171.005905 285.0 180.992706 666.0 182.994705 285.0 211.092606 285.0 228.996704 333.0 231.0215 285.0 241.019608 666.0 259.124908 285.0 283.02829 666.0 301.021393 333.0 302.024414 285.0 319.086792 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347140 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 208.141 Da; putative annotation: N/A; putative formula: C12H20N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:9738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347140 SCANS=25601 51.337502 13.0 59.013 38.0 71.0131 40.0 73.028801 29.0 82.242401 15.0 85.0289 41.0 89.024002 22.0 91.913498 17.0 101.024002 50.0 109.029297 17.0 113.024498 26.0 120.406403 16.0 121.029404 27.0 125.096901 18.0 137.024399 19.0 138.078094 16.0 141.213806 17.0 141.2995 14.0 142.980606 17.0 151.039597 27.0 161.024399 92.0 161.045303 32.0 175.039902 21.0 176.047806 73.0 180.369705 17.0 181.0849 31.0 187.097504 66.0 191.071304 72.0 203.874496 18.0 207.750305 15.0 209.0793 999.0 209.089401 34.0 284.03299 45.0 355.118988 24.0 371.207306 32.0 395.065613 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347141 PEPMASS=428.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 275.9644 Da; putative annotation: N/A; putative formula: C12H5O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S4-0803-NEG:scan:3658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347141 SCANS=25602 78.958504 153.0 134.0522 999.0 152.005905 213.0 274.958588 572.0 410.007996 175.0 428.020111 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347142 PEPMASS=299.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 89.0498 Da; putative annotation: N/A; putative formula: C2H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-3:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347142 SCANS=25603 78.716499 122.0 82.028397 122.0 88.0392 621.0 89.5998 122.0 89.905998 122.0 91.0084 122.0 96.016701 122.0 98.027298 244.0 109.018799 122.0 113.078499 244.0 127.335098 122.0 139.079697 122.0 141.069595 122.0 167.075104 122.0 168.032593 122.0 170.434692 122.0 177.575897 122.0 180.073502 122.0 185.0345 122.0 198.925903 122.0 207.996902 122.0 210.093094 999.0 210.357101 122.0 211.098999 244.0 213.066498 122.0 236.872803 122.0 282.09491 122.0 299.146393 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347143 PEPMASS=487.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 130.079 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347143 SCANS=25604 57.033501 368.0 59.012798 836.0 69.033501 303.0 71.012802 470.0 72.992104 999.0 73.028603 986.0 75.007797 787.0 78.917702 691.0 80.915497 214.0 81.033401 227.0 83.012901 367.0 85.028297 534.0 87.007599 675.0 87.044098 463.0 95.049103 307.0 97.028397 660.0 99.007698 356.0 99.044098 456.0 101.023598 402.0 103.002602 210.0 109.028503 257.0 109.065102 321.0 111.043999 577.0 113.023598 541.0 113.059898 429.0 115.039001 442.0 121.064697 297.0 123.044197 540.0 125.023499 366.0 125.060097 242.0 126.903999 216.0 127.038902 298.0 135.044601 211.0 137.059692 435.0 139.039307 307.0 141.018295 203.0 147.080597 235.0 149.060593 221.0 151.075897 241.0 153.054504 333.0 160.8405 212.0 161.0616 202.0 163.075806 284.0 169.049606 222.0 175.0755 201.0 179.070099 214.0 225.778198 341.0 441.17981 235.0 451.156494 254.0 487.198395 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347144 PEPMASS=233.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 64.9447 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_22:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347144 SCANS=25605 81.952301 17.0 82.960098 22.0 97.946999 33.0 107.049202 120.0 108.052803 25.0 140.010406 12.0 151.008301 11.0 151.039001 999.0 152.042404 323.0 153.044098 210.0 154.047302 41.0 155.034103 22.0 189.000198 22.0 190.052399 20.0 194.986603 11.0 214.992096 13.0 232.992096 495.0 233.995697 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347145 PEPMASS=418.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 116.0005 Da; putative annotation: N/A; putative formula: C6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:13_Schmitt_Kopplin_A5M_Neg_MS2_2_28_07_2021:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347145 SCANS=25606 80.965103 375.0 96.961304 250.0 187.076202 250.0 235.107101 250.0 242.164093 250.0 284.128815 250.0 286.144806 250.0 314.070892 250.0 330.138092 250.0 336.122009 250.0 338.175507 250.0 356.164001 250.0 372.110596 250.0 372.1362 250.0 372.14801 250.0 374.11911 250.0 374.125 250.0 374.128906 375.0 374.13089 375.0 374.134888 500.0 374.140808 250.0 374.158508 500.0 374.166412 250.0 374.168396 250.0 374.172394 375.0 400.115112 250.0 400.139587 375.0 418.071991 250.0 418.082397 749.0 418.086487 749.0 418.092804 624.0 418.096985 375.0 418.105286 250.0 418.109497 375.0 418.117889 874.0 418.124115 999.0 418.128296 749.0 418.132385 874.0 418.136597 500.0 418.140808 500.0 418.144989 749.0 418.149109 749.0 418.15329 749.0 418.165802 749.0 418.170013 375.0 418.1763 375.0 418.186707 500.0 418.190887 250.0 418.192993 250.0 418.226288 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347146 PEPMASS=591.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.3192 Da; putative annotation: N/A; putative formula: C24H44O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347146 SCANS=25607 70.514297 12.0 71.012299 345.0 71.016098 23.0 72.991203 15.0 78.446404 14.0 80.915298 27.0 82.952599 48.0 83.011803 19.0 84.949699 23.0 85.028 63.0 89.022797 532.0 90.493301 13.0 91.942596 16.0 95.012199 33.0 97.064301 55.0 101.022797 287.0 113.022697 191.0 113.035896 14.0 119.033501 193.0 126.903503 22.0 131.033493 27.0 133.749496 13.0 143.033798 36.0 147.0802 14.0 149.044205 14.0 149.603104 15.0 155.399704 14.0 158.441498 16.0 161.044403 27.0 178.296295 15.0 179.054794 60.0 184.822906 14.0 209.190094 32.0 266.103912 48.0 267.106812 85.0 268.109589 48.0 310.13269 25.0 311.134308 39.0 312.137695 20.0 346.167694 16.0 347.171387 29.0 347.379211 15.0 348.172394 40.0 351.28949 123.0 369.30249 89.0 411.31131 999.0 486.246002 15.0 548.276184 21.0 591.373718 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347147 PEPMASS=627.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 402.3159 Da; putative annotation: N/A; putative formula: C25H43N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:10563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347147 SCANS=25608 50.240002 205.0 59.013802 236.0 69.818703 314.0 69.822304 240.0 71.013397 308.0 75.008301 999.0 78.280998 206.0 85.029198 574.0 90.419197 195.0 93.109802 193.0 96.959801 330.0 113.023903 684.0 121.051697 180.0 147.642807 184.0 213.191101 205.0 224.062195 554.0 224.563293 414.0 225.060593 633.0 230.8992 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347148 PEPMASS=414.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 73.1046 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E9:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347148 SCANS=25609 53.200298 278.0 59.013302 646.0 68.205704 296.0 69.347702 317.0 71.013397 999.0 72.101196 326.0 73.029198 576.0 75.465698 285.0 75.906502 306.0 90.396797 324.0 101.024498 709.0 113.024597 541.0 120.569099 327.0 147.022705 394.0 199.1138 329.0 290.548187 363.0 371.210297 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347149 PEPMASS=650.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 309.1928 Da; putative annotation: N/A; putative formula: C17H27NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E8_GE8_01_8333:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347149 SCANS=25610 83.013397 163.0 84.017097 173.0 85.029602 220.0 100.609497 108.0 101.024902 748.0 104.153702 32.0 113.028297 385.0 119.036201 172.0 131.036102 999.0 139.036606 106.0 143.035995 146.0 144.198502 78.0 149.045502 222.0 151.138397 123.0 153.910599 43.0 159.028595 112.0 161.046097 948.0 162.059799 363.0 174.951599 94.0 179.053696 82.0 188.043701 118.0 191.059296 698.0 221.059402 132.0 233.0755 186.0 249.121597 168.0 281.087097 86.0 293.088806 102.0 309.194092 78.0 323.099213 484.0 329.142792 98.0 392.153412 53.0 459.379211 47.0 471.054413 90.0 472.112305 61.0 472.762512 61.0 538.28833 104.0 538.7854 157.0 601.427612 74.0 604.310486 191.0 604.378723 177.0 604.814697 412.0 621.426697 241.0 650.29187 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347150 PEPMASS=486.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 177.076 Da; putative annotation: N/A; putative formula: C6H15N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:3193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347150 SCANS=25611 78.959 671.0 96.970802 147.0 110.0271 94.0 110.0382 125.0 111.019997 347.0 127.047401 67.0 128.033997 152.0 133.018295 138.0 145.095795 72.0 146.042999 108.0 150.041107 919.0 158.923492 245.0 174.979294 218.0 176.934906 179.0 181.096298 80.0 192.991196 249.0 194.096497 125.0 210.999603 999.0 238.082306 138.0 242.114304 93.0 243.097107 70.0 251.061905 95.0 255.102097 96.0 262.017303 194.0 272.958496 198.0 290.969208 332.0 305.016388 313.0 313.115906 53.0 322.047485 161.0 323.031494 376.0 344.033386 416.0 362.054901 256.0 383.997314 59.0 388.194 88.0 388.21701 118.0 397.249908 60.0 402.99939 240.0 437.0578 125.0 442.25351 314.0 458.068512 64.0 486.056213 132.0 486.218689 198.0 486.237793 363.0 486.300598 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347151 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347151 SCANS=25612 54.605801 250.0 57.033699 317.0 57.073898 268.0 59.013 999.0 71.012901 518.0 71.049301 295.0 72.991997 359.0 73.028503 794.0 75.007896 380.0 80.963898 413.0 81.033699 364.0 85.028603 602.0 87.008003 598.0 87.044098 578.0 97.028503 448.0 99.044403 546.0 101.0233 309.0 109.028801 333.0 111.044197 672.0 113.024002 493.0 113.059998 256.0 115.039497 384.0 121.130402 250.0 123.044601 598.0 125.023697 464.0 125.059898 778.0 137.059998 366.0 139.039597 272.0 139.075104 357.0 141.054398 236.0 144.958801 295.0 149.059494 372.0 153.054993 378.0 163.076401 309.0 165.054504 297.0 167.070206 402.0 219.590805 516.0 219.616104 676.0 269.419189 285.0 313.129211 885.0 313.166992 368.0 315.126404 316.0 359.076904 396.0 359.120392 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347152 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 134.0732 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347152 SCANS=25613 57.033401 999.0 59.012501 872.0 71.012604 181.0 71.049103 302.0 72.991699 469.0 73.028 509.0 79.9561 182.0 80.9151 542.0 80.964203 243.0 81.033203 192.0 83.048897 313.0 85.028801 305.0 87.0075 423.0 87.043198 403.0 95.049103 290.0 97.027603 264.0 97.064697 292.0 99.0438 210.0 107.048203 195.0 109.028999 188.0 111.043098 360.0 111.079597 261.0 113.0588 194.0 115.038696 270.0 121.064796 276.0 123.078796 477.0 125.059601 191.0 133.064804 292.0 135.079498 436.0 137.0952 288.0 139.0746 315.0 149.060104 183.0 149.095398 402.0 151.113007 232.0 153.0905 243.0 161.095901 301.0 163.111099 354.0 165.0905 323.0 177.091995 209.0 177.125305 289.0 178.247696 340.0 179.105606 364.0 179.140594 227.0 187.109604 311.0 193.121796 195.0 205.120697 807.0 223.131104 567.0 249.109406 186.0 267.122009 541.0 311.107086 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347153 PEPMASS=454.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 72.0233 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:3785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347153 SCANS=25614 59.011299 400.0 61.984402 200.0 68.988701 171.0 79.9646 171.0 85.0317 200.0 87.007698 200.0 89.020897 799.0 95.948997 200.0 98.058502 171.0 98.954002 171.0 100.923698 171.0 105.016403 200.0 106.021103 400.0 113.024002 999.0 114.057297 799.0 114.574203 200.0 115.003304 200.0 116.050102 171.0 119.036499 400.0 127.037102 171.0 131.037598 599.0 141.021393 200.0 142.024597 200.0 149.0327 200.0 153.020493 171.0 158.540405 171.0 159.025604 200.0 161.050598 200.0 165.547501 171.0 175.016907 171.0 179.053894 799.0 179.991699 171.0 185.036194 171.0 187.022095 171.0 205.065399 171.0 208.951706 171.0 213.0345 171.0 218.075104 171.0 261.064606 171.0 263.979187 171.0 294.029907 171.0 302.075195 171.0 306.020599 171.0 348.076691 200.0 373.002197 171.0 409.079102 171.0 419.053802 171.0 423.9617 171.0 454.117096 400.0 454.401611 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347154 PEPMASS=653.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 460.3194 Da; putative annotation: N/A; putative formula: C29H48S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347154 SCANS=25615 57.033699 232.0 59.0126 417.0 68.9944 163.0 69.033501 197.0 71.012703 485.0 72.991997 743.0 73.028503 277.0 83.049004 221.0 85.028297 645.0 87.007401 404.0 95.012703 233.0 97.028198 319.0 99.007797 999.0 99.044098 242.0 107.049004 161.0 109.028297 219.0 111.007301 166.0 111.0439 187.0 112.9842 220.0 113.023598 689.0 123.080002 194.0 141.018295 970.0 159.029205 174.0 163.0392 155.0 224.392502 162.0 245.154404 214.0 249.150101 187.0 261.149414 162.0 273.150787 254.0 275.127686 177.0 277.144409 179.0 289.144501 579.0 291.15979 436.0 304.131287 189.0 305.139191 279.0 307.155914 619.0 313.178192 203.0 321.133301 243.0 321.206207 263.0 331.191406 376.0 333.206696 212.0 345.174286 171.0 347.184906 235.0 349.201385 280.0 365.197205 665.0 461.29129 571.0 462.293915 167.0 477.320709 367.0 609.346313 207.0 653.423584 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347155 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 168.0788 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347155 SCANS=25616 55.018002 149.0 57.033699 161.0 59.013 381.0 62.491501 143.0 68.997398 157.0 69.033699 187.0 71.012901 239.0 72.992203 402.0 73.028603 549.0 75.007797 368.0 81.033699 153.0 83.013199 152.0 85.028397 280.0 87.007698 200.0 95.049202 177.0 97.028397 292.0 99.0438 290.0 101.023697 149.0 109.028397 237.0 109.0644 169.0 111.044403 327.0 113.023598 169.0 113.060402 228.0 115.039101 255.0 121.0653 233.0 125.023804 145.0 125.060501 166.0 127.039398 216.0 135.044495 297.0 135.080597 241.0 137.060303 173.0 137.096497 150.0 139.039993 217.0 139.0755 219.0 141.055206 172.0 147.080597 152.0 149.096603 173.0 151.076202 261.0 153.053802 158.0 163.076508 158.0 165.091705 307.0 167.072006 226.0 177.091507 197.0 193.087006 175.0 209.080795 175.0 219.625397 923.0 269.104187 200.0 301.144501 161.0 303.138214 152.0 345.162598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347156 PEPMASS=477.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 325.2242 Da; putative annotation: N/A; putative formula: C18H31NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC08:scan:16290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347156 SCANS=25617 101.075203 85.0 106.294502 77.0 134.060104 999.0 277.815491 77.0 431.0867 77.0 431.287903 178.0 431.287903 697.0 431.301086 651.0 431.304413 519.0 434.24649 108.0 476.846008 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347157 PEPMASS=555.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 376.1866 Da; putative annotation: N/A; putative formula: C18H28N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:9228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347157 SCANS=25618 57.034801 60.0 57.041801 40.0 59.0158 266.0 71.015503 314.0 83.013702 49.0 99.044998 27.0 101.0252 294.0 113.022202 142.0 119.033501 58.0 125.027702 30.0 143.030197 111.0 161.045807 321.0 201.117401 38.0 201.132401 76.0 217.122604 78.0 219.139496 79.0 231.141205 405.0 245.118301 459.0 325.035614 240.0 325.050903 48.0 411.191193 648.0 411.214386 999.0 453.210205 425.0 555.277222 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347158 PEPMASS=442.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylalanine (delta mass: 262.2289 Da; putative annotation: N/A; putative formula: C18H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:6450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347158 SCANS=25619 56.541401 29.0 58.0284 45.0 68.400902 30.0 72.007698 58.0 78.582497 34.0 86.978699 44.0 87.112801 36.0 92.912498 35.0 93.033302 49.0 102.955299 50.0 107.048698 146.0 116.926903 95.0 119.048698 94.0 146.983597 34.0 163.038895 162.0 172.125 34.0 180.065506 999.0 180.081406 43.0 181.747803 42.0 265.204803 34.0 285.579895 34.0 290.249115 43.0 300.136505 41.0 353.207214 39.0 378.207397 41.0 398.305389 171.0 442.294891 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347159 PEPMASS=409.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 67.9847 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:12024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347159 SCANS=25620 66.087799 319.0 68.331802 310.0 72.307899 302.0 82.200996 322.0 84.881104 272.0 89.023399 628.0 101.023102 300.0 113.0243 372.0 118.452698 285.0 119.033501 731.0 147.357407 311.0 160.240601 340.0 217.9104 355.0 226.171707 288.0 304.981812 999.0 341.10379 665.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347160 PEPMASS=393.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 198.0311 Da; putative annotation: N/A; putative formula: C4H10N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347160 SCANS=25621 59.014099 999.0 71.014198 513.0 75.0093 55.0 85.030502 135.0 89.024803 946.0 89.0373 99.0 99.009201 120.0 101.025101 500.0 113.025002 281.0 119.0354 370.0 142.072006 57.0 143.035706 59.0 161.047394 181.0 175.040298 185.0 176.0495 87.0 177.044403 71.0 179.057907 141.0 189.058395 135.0 191.072296 136.0 193.052902 388.0 200.007706 65.0 201.019699 103.0 215.033203 220.0 221.037796 66.0 229.0513 97.0 235.063599 333.0 249.063797 233.0 257.043915 570.0 265.073486 374.0 286.943115 65.0 303.055786 78.0 304.803894 290.0 320.801605 75.0 322.814087 388.0 338.811005 311.0 347.172302 186.0 348.791809 270.0 375.076294 102.0 393.091888 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347161 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 406.127 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301331_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_1_Neg:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347161 SCANS=25622 57.033501 427.0 59.012901 582.0 71.012802 226.0 72.992104 577.0 73.028503 419.0 75.007797 185.0 79.956299 218.0 80.964302 383.0 83.049301 240.0 85.028503 312.0 87.007698 472.0 95.049202 208.0 96.959099 288.0 97.028702 177.0 99.007698 205.0 99.044403 237.0 107.049698 162.0 109.064796 191.0 111.007896 225.0 111.044197 263.0 121.065002 277.0 123.044098 251.0 125.023499 257.0 125.059998 212.0 126.904297 163.0 135.044205 172.0 135.080795 189.0 137.060104 215.0 139.039398 186.0 147.080399 180.0 149.059998 233.0 151.076004 186.0 161.096405 168.0 163.076096 237.0 173.059906 185.0 175.075195 176.0 185.096603 167.0 199.113098 183.0 213.092194 174.0 213.128098 176.0 215.106995 170.0 218.685593 464.0 257.118286 251.0 257.154694 220.0 301.145905 212.0 363.145386 217.0 451.122711 255.0 451.172089 336.0 477.144409 284.0 495.12561 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347162 PEPMASS=352.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347162 SCANS=25623 58.420898 91.0 59.936401 93.0 60.020699 88.0 61.271099 98.0 61.846901 86.0 63.047298 94.0 77.802597 83.0 92.123398 117.0 105.044998 104.0 130.077103 106.0 156.960602 111.0 173.474701 101.0 221.188095 110.0 245.294495 97.0 262.017395 999.0 263.025208 789.0 280.026794 231.0 293.043793 95.0 294.487915 102.0 307.015106 469.0 308.023193 457.0 352.013214 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347163 PEPMASS=463.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 284.1989 Da; putative annotation: Arg-Lys; putative formula: C12H24N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:3616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347163 SCANS=25624 70.028503 31.0 78.958397 33.0 88.044502 17.0 96.967697 50.0 101.023697 19.0 114.0588 39.0 131.084198 53.0 145.102798 195.0 147.048904 45.0 169.097107 12.0 173.104706 30.0 185.056305 13.0 200.177597 39.0 203.083298 132.0 206.056305 13.0 209.103699 53.0 215.188004 312.0 225.170303 42.0 226.158798 14.0 227.115707 14.0 242.198303 29.0 244.167007 43.0 259.180695 305.0 262.857086 90.0 264.116302 15.0 269.154205 15.0 275.109406 15.0 276.841705 38.0 284.167389 31.0 284.180389 156.0 294.8349 32.0 294.856598 87.0 301.200897 954.0 303.135406 16.0 312.86261 33.0 317.14209 115.0 331.200409 84.0 343.208405 308.0 347.116089 34.0 355.174286 35.0 365.180695 35.0 373.220795 999.0 385.219391 36.0 403.234985 102.0 445.241486 107.0 463.110199 258.0 463.177704 79.0 463.223511 79.0 463.251801 397.0 463.27829 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347164 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GLUCOSE (delta mass: 166.0266 Da; putative annotation: 5-Hydroxyisovanillic acid; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:6114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347164 SCANS=25625 50.2141 122.0 50.405102 124.0 51.313202 120.0 53.1763 128.0 53.900101 130.0 59.0005 146.0 59.013199 227.0 64.892303 125.0 65.730698 123.0 65.894699 118.0 66.400002 116.0 71.013298 397.0 82.619202 125.0 85.029297 178.0 89.024101 201.0 91.258598 130.0 91.912201 205.0 91.914703 189.0 98.945396 147.0 100.739098 137.0 101.024399 204.0 103.055199 315.0 109.284203 134.0 110.452599 168.0 113.024399 505.0 121.065598 312.0 125.024597 147.0 131.293396 140.0 142.623398 142.0 168.006302 293.0 169.014099 577.0 180.567993 127.0 183.029602 999.0 193.919495 176.0 220.714996 142.0 279.851898 140.0 296.476196 148.0 327.072113 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347165 PEPMASS=235.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347165 SCANS=25626 57.0331 29.0 59.012402 71.0 63.940899 25.0 63.9608 25.0 65.0019 27.0 72.991898 42.0 75.0075 160.0 79.9561 162.0 80.963799 39.0 82.841904 27.0 85.438301 27.0 90.977097 25.0 91.017303 26.0 93.033401 59.0 96.9589 257.0 103.054199 48.0 103.999802 23.0 107.236298 23.0 119.012398 69.0 119.048698 124.0 120.044197 36.0 121.028397 63.0 147.044006 999.0 147.053497 17.0 147.0802 43.0 148.015396 47.0 161.022003 31.0 161.060303 41.0 163.0392 62.0 164.6754 26.0 165.056396 39.0 176.0103 32.0 190.997604 38.0 191.0177 49.0 191.034103 504.0 191.070099 80.0 191.106796 39.0 206.243805 25.0 207.029099 37.0 220.037201 52.0 229.596802 28.0 235.025406 338.0 235.062805 350.0 235.097107 42.0 235.117401 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347166 PEPMASS=339.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 44.0994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_12HRS_2_Lipid_028_NEG_23Nov16_Precious_HSS-T3_A924:scan:7521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347166 SCANS=25627 100.159897 110.0 109.128098 71.0 115.149399 109.0 135.078506 64.0 143.126099 38.0 154.232895 161.0 163.169098 130.0 168.138306 131.0 173.1008 62.0 189.133301 73.0 194.166702 124.0 197.208496 91.0 200.222198 71.0 211.291 43.0 221.2341 171.0 222.200394 54.0 233.190796 71.0 235.421295 94.0 236.253998 151.0 238.225006 153.0 241.2285 91.0 243.269302 108.0 245.191895 116.0 247.406403 35.0 250.366104 29.0 251.505096 41.0 252.169403 121.0 254.270004 84.0 255.200897 52.0 263.261688 58.0 265.250885 111.0 268.390686 102.0 275.326813 39.0 276.246002 32.0 277.229614 182.0 278.326385 280.0 279.256012 263.0 281.257996 180.0 282.275085 48.0 284.962311 32.0 293.223389 122.0 295.129089 999.0 296.358093 90.0 297.285706 76.0 306.307709 64.0 309.161591 150.0 311.388397 154.0 312.219513 247.0 321.229187 892.0 322.257812 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347167 PEPMASS=463.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 226.0999 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347167 SCANS=25628 55.017899 241.0 57.033401 396.0 59.012901 997.0 69.033401 232.0 71.012901 336.0 72.991997 854.0 73.028503 999.0 75.007599 406.0 81.033501 340.0 83.012802 268.0 83.049103 248.0 85.028297 355.0 87.007698 709.0 95.049103 359.0 97.028297 414.0 99.0075 397.0 99.043999 575.0 101.023102 297.0 111.007698 329.0 111.044098 380.0 113.0233 378.0 116.927299 452.0 121.065002 441.0 123.044197 363.0 125.023399 290.0 125.059898 275.0 127.038902 261.0 137.059998 277.0 139.039093 234.0 151.038696 233.0 163.075104 252.0 165.054504 394.0 187.075699 265.0 199.077103 304.0 201.091202 286.0 213.091995 259.0 215.105804 289.0 219.123596 667.0 219.151001 667.0 243.1026 243.0 257.118011 385.0 259.132202 254.0 269.119385 255.0 273.112305 283.0 283.134308 256.0 285.112488 246.0 303.1362 268.0 327.123199 244.0 345.132385 234.0 389.127411 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347168 PEPMASS=99.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 9.9856 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_49_T10_NEG:scan:5739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347168 SCANS=25629 53.002399 57.0 53.0028 53.0 58.005199 68.0 58.0056 69.0 59.012001 53.0 59.012402 183.0 59.012798 334.0 59.013302 465.0 59.013699 396.0 59.014099 239.0 59.0145 92.0 59.061798 53.0 60.9916 145.0 60.9921 261.0 60.9925 355.0 60.993 291.0 60.993401 167.0 68.997704 79.0 68.998199 75.0 71.011597 92.0 71.012199 356.0 71.012703 686.0 71.013298 999.0 71.013901 890.0 71.014503 545.0 71.014999 225.0 71.015602 55.0 72.991898 69.0 72.9925 99.0 72.993103 98.0 72.993698 67.0 80.962502 62.0 80.963203 75.0 80.963898 62.0 99.005798 83.0 99.006699 290.0 99.007698 501.0 99.008598 635.0 99.009499 471.0 99.010498 261.0 99.011398 81.0 99.018204 90.0 99.019096 132.0 99.020103 139.0 99.021004 107.0 99.021896 59.0 99.044403 60.0 99.045303 87.0 99.046204 85.0 99.047203 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347169 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside B (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:8782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347169 SCANS=25630 51.545601 39.0 53.019001 54.0 58.0588 46.0 59.0131 180.0 59.638901 39.0 60.111698 46.0 61.111301 41.0 61.668499 46.0 70.623199 46.0 71.0131 151.0 71.511803 43.0 71.829803 43.0 76.164101 46.0 77.762497 48.0 89.024101 203.0 91.912102 105.0 92.261803 54.0 98.158401 48.0 101.0242 60.0 112.985603 999.0 120.857101 55.0 147.0457 68.0 147.896301 53.0 159.620102 55.0 163.076294 82.0 169.014297 220.0 209.118393 58.0 229.144196 113.0 232.921204 57.0 235.7686 51.0 275.020508 56.0 285.412415 55.0 313.145203 145.0 321.595703 55.0 331.15451 416.0 332.158691 121.0 449.641113 56.0 463.197296 993.0 464.200897 290.0 478.309814 60.0 484.338898 51.0 506.581085 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347170 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 124.0156 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347170 SCANS=25631 55.014301 856.0 59.013199 856.0 71.011902 999.0 73.027397 856.0 78.9533 856.0 83.049797 856.0 87.004601 999.0 89.028503 856.0 101.023499 856.0 101.187401 856.0 111.002197 856.0 111.210999 856.0 113.023499 856.0 116.927803 856.0 123.002899 856.0 141.009094 856.0 161.048096 856.0 175.101593 856.0 190.993607 856.0 199.134903 856.0 201.029404 856.0 213.035507 856.0 225.0103 856.0 230.988007 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347171 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 300.1369 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347171 SCANS=25632 57.033699 213.0 59.013 533.0 69.033401 167.0 71.013 251.0 71.0494 177.0 72.992104 690.0 73.028503 847.0 75.007896 490.0 83.0131 237.0 83.049004 246.0 85.028702 274.0 87.007896 416.0 97.028801 408.0 97.064903 170.0 99.007896 446.0 99.044296 294.0 101.023697 328.0 109.028801 269.0 109.064903 257.0 111.008301 174.0 111.044701 284.0 112.985001 325.0 113.023598 200.0 115.039398 177.0 116.927696 230.0 123.044296 313.0 125.023697 224.0 125.060303 224.0 129.018997 198.0 135.044403 265.0 137.059799 337.0 139.076096 215.0 141.054901 172.0 147.080399 185.0 151.075607 296.0 153.055206 194.0 163.076508 200.0 165.055099 233.0 167.070404 203.0 179.070694 178.0 189.092499 222.0 215.071899 178.0 218.733307 999.0 218.759201 270.0 221.083099 168.0 259.133301 176.0 261.151489 209.0 299.129303 247.0 303.156586 304.0 525.190186 731.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347172 PEPMASS=385.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 204.0443 Da; putative annotation: N/A; putative formula: C12H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No2_EtOH_63_1_741_sub:scan:4588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347172 SCANS=25633 45.030899 257.0 98.953201 348.0 112.986504 999.0 180.983505 378.0 181.080002 356.0 249.035995 272.0 316.136993 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347173 PEPMASS=586.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 245.0915 Da; putative annotation: N/A; putative formula: C11H11N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_14_HILICneg:scan:14132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347173 SCANS=25634 45.167301 195.0 59.014099 320.0 89.026001 218.0 101.024696 318.0 113.024902 231.0 123.6166 181.0 156.873901 212.0 164.974701 172.0 211.919403 180.0 221.067703 593.0 262.095215 323.0 383.121094 422.0 586.196777 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347174 PEPMASS=645.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 482.2018 Da; putative annotation: N/A; putative formula: C22H42O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347174 SCANS=25635 55.018002 56.0 59.0131 114.0 60.4758 48.0 69.033997 76.0 71.012901 999.0 71.020599 48.0 73.028801 127.0 74.801804 52.0 75.007896 92.0 75.044197 62.0 76.157898 45.0 79.018501 50.0 81.519402 46.0 83.013 218.0 84.020897 151.0 84.044998 67.0 85.028702 214.0 89.023598 99.0 93.033897 50.0 95.012802 382.0 99.007698 387.0 99.044502 89.0 112.015701 675.0 113.023804 285.0 114.031303 96.0 115.039398 100.0 115.203903 54.0 117.054497 77.0 124.015999 67.0 125.023598 74.0 127.039398 350.0 139.039795 79.0 141.054596 63.0 145.0504 440.0 149.060196 68.0 167.481796 44.0 169.050797 65.0 171.066101 76.0 179.029404 54.0 220.125198 213.0 289.077301 45.0 511.260315 62.0 645.269226 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347175 PEPMASS=553.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 310.2444 Da; putative annotation: N/A; putative formula: C18H34N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:5187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347175 SCANS=25636 59.012901 286.0 60.268902 104.0 62.216499 127.0 71.012802 192.0 71.038696 121.0 73.028397 197.0 74.169899 120.0 78.917801 474.0 78.958099 637.0 78.984901 127.0 80.832703 135.0 80.915802 481.0 80.964203 876.0 87.007896 179.0 94.979698 232.0 96.968399 150.0 101.0597 222.0 103.074097 167.0 105.409103 120.0 114.026497 128.0 126.904099 494.0 146.714005 124.0 152.985397 253.0 164.985703 332.0 174.570801 110.0 184.880997 117.0 188.932205 110.0 206.995804 131.0 211.018295 400.0 225.007507 612.0 263.13031 137.0 283.460907 129.0 299.044098 126.0 321.422211 128.0 372.661102 113.0 373.635986 115.0 388.856293 118.0 399.736115 125.0 432.094086 114.0 476.803589 125.0 490.137787 119.0 553.269714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347176 PEPMASS=957.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 764.3172 Da; putative annotation: N/A; putative formula: C34H52N8O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347176 SCANS=25637 71.012802 114.0 71.013397 166.0 71.014 148.0 72.9925 105.0 72.993103 106.0 85.028297 172.0 85.029099 265.0 85.0298 262.0 85.030602 168.0 113.0215 187.0 113.022697 393.0 113.023804 614.0 113.025002 624.0 113.0261 406.0 113.027199 199.0 175.019501 96.0 175.021698 193.0 175.023895 295.0 175.026093 286.0 175.028305 182.0 184.109604 183.0 184.111893 287.0 184.114304 292.0 184.116699 190.0 184.119003 94.0 193.033401 122.0 193.035904 142.0 193.038498 101.0 198.090607 125.0 198.093201 144.0 198.095901 101.0 213.114594 105.0 213.117493 106.0 228.133408 186.0 228.136597 314.0 228.139893 389.0 228.143204 289.0 228.146393 165.0 258.141815 194.0 258.145813 340.0 258.149689 454.0 258.153595 365.0 258.157501 216.0 302.127106 273.0 302.131989 597.0 302.137085 946.0 302.141998 999.0 302.147003 666.0 302.152008 339.0 302.157013 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347177 PEPMASS=969.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 749.2848 Da; putative annotation: N/A; putative formula: C54H40NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347177 SCANS=25638 71.012497 125.0 72.053497 77.0 80.540001 92.0 83.012604 109.0 89.023399 931.0 96.959198 133.0 99.079102 86.0 100.039299 999.0 101.023499 463.0 112.039497 256.0 115.919998 84.0 119.034103 202.0 126.054703 96.0 126.064903 87.0 129.962799 91.0 136.039001 146.0 141.5392 82.0 142.050201 169.0 154.050201 801.0 160.8246 83.0 166.050598 220.0 175.060501 126.0 184.060699 459.0 199.567093 86.0 202.070999 404.0 220.674393 395.0 256.082092 354.0 274.092194 167.0 477.174103 189.0 491.186707 175.0 820.043823 97.0 953.871399 86.0 969.374817 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347178 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347178 SCANS=25639 54.433998 115.0 55.6731 104.0 59.013199 802.0 71.049301 158.0 73.028801 212.0 83.381203 145.0 85.029099 249.0 87.008598 135.0 87.0448 225.0 87.086998 145.0 99.008698 194.0 107.009903 129.0 115.040199 609.0 154.983994 211.0 197.118805 397.0 214.560699 169.0 215.128799 201.0 241.108902 411.0 259.118195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347179 PEPMASS=533.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 58.0425 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:C18_RH2O_NEG_3:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347179 SCANS=25640 57.033298 803.0 59.012798 958.0 65.305801 649.0 76.6325 595.0 83.048897 756.0 128.079605 615.0 224.453903 878.0 533.250793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347180 PEPMASS=647.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 144.0475 Da; putative annotation: N/A; putative formula: C4H8N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347180 SCANS=25641 59.014301 205.0 89.025002 407.0 101.025398 277.0 111.020302 302.0 151.682999 165.0 161.045197 215.0 179.056107 753.0 254.078293 216.0 647.205383 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347181 PEPMASS=331.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 182.0725 Da; putative annotation: N/A; putative formula: C7H11N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347181 SCANS=25642 59.008701 212.0 61.985001 469.0 81.032501 161.0 84.040604 106.0 85.0252 161.0 87.044403 106.0 89.0196 838.0 93.0299 106.0 99.045097 106.0 100.001297 106.0 105.071503 161.0 110.056099 106.0 123.038498 419.0 135.040802 106.0 137.029099 212.0 147.045395 161.0 149.054703 646.0 153.020203 161.0 159.039597 212.0 160.031906 161.0 163.0345 212.0 165.039703 161.0 171.047897 500.0 175.070908 161.0 191.066696 161.0 201.134506 106.0 213.059906 348.0 214.054001 106.0 215.103897 106.0 221.156403 161.0 227.0345 106.0 228.056305 106.0 229.091095 161.0 231.075806 106.0 239.108795 106.0 241.064301 752.0 243.071594 106.0 245.100403 106.0 255.079102 212.0 258.920502 610.0 269.084015 161.0 283.094086 161.0 285.102814 161.0 287.099701 161.0 301.106689 550.0 313.105286 348.0 313.247009 323.0 330.969788 999.0 331.113007 994.0 331.240814 848.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347182 PEPMASS=709.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 206.0551 Da; putative annotation: N/A; putative formula: C7H6N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347182 SCANS=25643 71.012901 337.0 73.029099 210.0 83.011597 122.0 87.0065 157.0 89.024803 337.0 89.087997 145.0 89.254898 97.0 89.338402 117.0 101.025002 145.0 113.024597 187.0 119.032303 152.0 149.025101 217.0 149.062195 290.0 164.198807 105.0 179.056702 422.0 179.441299 110.0 180.063004 165.0 190.031906 100.0 202.019196 120.0 205.048706 105.0 207.740799 170.0 223.061203 999.0 224.069305 150.0 224.5858 125.0 227.055893 102.0 248.069794 190.0 251.076401 160.0 263.070587 110.0 265.071198 380.0 279.111298 197.0 281.089508 172.0 294.135895 942.0 295.139313 172.0 295.255005 145.0 305.160614 285.0 318.141907 107.0 325.250305 197.0 355.103394 205.0 396.174408 125.0 407.121796 215.0 415.12561 100.0 449.136108 110.0 485.150513 120.0 607.211609 102.0 649.202271 125.0 663.288208 227.0 664.308899 105.0 669.107483 125.0 671.268616 102.0 709.225403 744.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347183 PEPMASS=447.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 265.0967 Da; putative annotation: N/A; putative formula: C14H11N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347183 SCANS=25644 61.865601 41.0 80.963303 119.0 83.7136 41.0 92.659203 57.0 108.044403 280.0 115.039398 38.0 122.059998 46.0 147.199997 36.0 162.055603 533.0 164.071793 999.0 208.061295 918.0 300.756714 43.0 395.893707 53.0 447.174103 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347184 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 230.1676 Da; putative annotation: N/A; putative formula: C9H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_102:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347184 SCANS=25645 57.033699 855.0 59.012798 999.0 71.013496 183.0 71.049599 224.0 72.992599 302.0 73.028503 735.0 83.0494 230.0 85.028801 318.0 85.065002 168.0 87.008003 378.0 87.043999 299.0 93.7248 191.0 95.049004 307.0 97.028397 298.0 97.065399 291.0 99.044403 212.0 101.023697 234.0 109.064903 182.0 111.044098 235.0 113.058701 264.0 121.067001 165.0 123.045403 186.0 123.080399 187.0 125.059402 352.0 126.9049 170.0 133.929199 167.0 135.080597 284.0 137.061798 236.0 137.094894 269.0 229.160004 217.0 301.182495 215.0 315.194397 190.0 377.191711 276.0 421.18811 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347185 PEPMASS=696.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 485.2995 Da; putative annotation: N/A; putative formula: C26H47NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G10:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347185 SCANS=25646 57.304798 230.0 59.0131 408.0 71.013199 358.0 87.885696 230.0 87.913498 263.0 89.0242 608.0 101.0242 651.0 113.024803 336.0 113.292999 245.0 123.182503 244.0 142.441895 272.0 167.092697 289.0 193.080795 271.0 255.233398 999.0 302.135712 269.0 370.699585 344.0 397.13501 581.0 402.661102 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347186 PEPMASS=883.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 624.1851 Da; putative annotation: N/A; putative formula: C35H33N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SFG-WM_n:scan:3674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347186 SCANS=25647 78.958 117.0 88.1576 17.0 96.968697 56.0 100.027199 19.0 152.994797 271.0 205.193604 27.0 223.000504 203.0 241.011398 828.0 259.022186 77.0 259.242493 81.0 281.247986 999.0 297.037598 101.0 303.232391 815.0 305.018585 25.0 305.052704 35.0 315.047913 55.0 417.23999 222.0 439.227386 20.0 579.295288 131.0 597.305908 40.0 601.279175 31.0 883.52771 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347187 PEPMASS=821.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.2905 Da; putative annotation: N/A; putative formula: C36H44N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:7952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347187 SCANS=25648 61.8484 110.0 68.656898 84.0 71.012001 135.0 72.991501 265.0 75.007103 161.0 85.027802 545.0 88.092796 91.0 92.105797 201.0 92.112 305.0 101.119598 100.0 113.023201 999.0 116.620499 96.0 138.251007 99.0 139.162003 101.0 175.023895 252.0 191.019196 145.0 193.034607 226.0 200.047806 112.0 209.029907 629.0 255.102997 112.0 299.771912 110.0 339.721985 110.0 514.976013 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347188 PEPMASS=549.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 347.2559 Da; putative annotation: N/A; putative formula: C20H33N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run803:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347188 SCANS=25649 173.499603 111.0 202.078796 649.0 489.322906 348.0 505.347809 999.0 507.333496 862.0 533.312988 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347189 PEPMASS=1016.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 837.6653 Da; putative annotation: N/A; putative formula: C42H79N17O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347189 SCANS=25650 89.023201 999.0 101.023399 994.0 113.023399 959.0 124.892197 281.0 143.0336 386.0 161.046402 341.0 216.745193 289.0 283.739502 291.0 305.017609 450.0 305.053497 570.0 420.294586 308.0 547.222595 297.0 646.625488 335.0 748.975586 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347190 PEPMASS=367.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 40.1186 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083534:OMICS_MHAE002_MOCK_48HRS_1_Lipid_028_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347190 SCANS=25651 149.034103 529.0 158.145996 130.0 253.238007 177.0 272.147797 136.0 273.31311 140.0 281.092987 296.0 285.204407 138.0 293.237091 363.0 309.162109 999.0 322.250702 258.0 323.071289 190.0 327.174194 206.0 329.408508 499.0 351.319 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347191 PEPMASS=487.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 310.1782 Da; putative annotation: N/A; putative formula: C17H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347191 SCANS=25652 57.033501 168.0 59.012798 279.0 61.162399 90.0 68.994598 320.0 69.033401 196.0 71.012703 211.0 71.049301 131.0 72.991997 185.0 73.028297 217.0 75.0075 125.0 81.0336 98.0 83.049004 190.0 85.028297 504.0 87.007599 613.0 87.044197 151.0 95.012703 136.0 95.048897 145.0 96.959297 138.0 97.028503 214.0 97.0644 113.0 99.007698 976.0 99.0439 202.0 101.023201 239.0 101.059998 116.0 109.064903 206.0 111.007797 158.0 112.984398 597.0 113.023499 514.0 117.018402 145.0 123.007401 119.0 123.044296 151.0 123.0802 152.0 131.033997 138.0 141.018494 999.0 141.054504 118.0 153.018494 119.0 159.028793 368.0 220.132904 353.0 229.123001 129.0 265.181 114.0 270.374207 106.0 309.171204 333.0 313.106598 527.0 325.105408 129.0 327.181885 752.0 328.185791 223.0 369.191193 124.0 403.790009 101.0 421.187012 98.0 459.337097 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347192 PEPMASS=187.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 54.0811 Da; putative annotation: N/A; putative formula: C5H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347192 SCANS=25653 41.004101 46.0 43.020199 12.0 57.034199 41.0 59.016701 28.0 85.064796 50.0 87.047798 17.0 89.0233 17.0 95.054398 71.0 97.062302 107.0 97.069504 54.0 113.098 77.0 115.039703 233.0 123.078102 171.0 125.059402 81.0 125.094902 999.0 141.127106 578.0 143.102997 119.0 169.0867 189.0 187.096497 829.0 187.122498 50.0 187.131607 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347193 PEPMASS=304.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 61.9463 Da; putative annotation: N/A; putative formula: H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_delta_20_metabolomics_neg:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347193 SCANS=25654 66.992798 77.0 68.8498 85.0 78.958 803.0 80.964104 358.0 82.875 74.0 89.650703 78.0 96.959198 218.0 96.968498 999.0 103.287399 80.0 114.127098 85.0 118.869598 77.0 122.974297 108.0 125.023399 208.0 138.979797 179.0 184.985397 164.0 188.996002 158.0 189.468399 93.0 206.995499 797.0 217.295105 795.0 225.006805 141.0 303.297485 121.0 304.973999 886.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347194 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 30.0 eV (delta mass: 94.0054 Da; putative annotation: N/A; putative formula: C5H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:5822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347194 SCANS=25655 63.954102 219.0 67.240402 166.0 67.5224 179.0 68.300903 203.0 70.191902 207.0 70.535004 173.0 70.590302 210.0 73.028801 583.0 73.337097 173.0 73.495499 202.0 75.008003 346.0 75.820999 202.0 80.739799 237.0 83.013199 463.0 84.292801 193.0 84.695503 217.0 85.0289 372.0 87.008301 230.0 89.0383 202.0 90.699303 217.0 97.029198 225.0 107.050102 413.0 109.029404 923.0 111.008698 568.0 114.6605 205.0 118.996696 219.0 120.955101 216.0 125.060501 308.0 129.018799 269.0 149.025101 237.0 151.039902 376.0 158.341599 208.0 159.029602 999.0 173.045197 236.0 196.751907 259.0 200.001801 281.0 213.040298 262.0 233.896896 229.0 247.025101 728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347195 PEPMASS=266.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 101.011 Da; putative annotation: N/A; putative formula: C3H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_3:scan:4426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347195 SCANS=25656 51.111801 87.0 52.229698 101.0 55.177601 83.0 57.033199 177.0 59.012501 132.0 59.826199 97.0 61.1152 90.0 71.307404 85.0 74.989601 183.0 78.867203 95.0 85.028 131.0 87.007401 999.0 90.932098 90.0 96.958801 216.0 99.086197 103.0 99.233597 97.0 101.023102 107.0 110.119598 95.0 111.007301 154.0 118.049599 946.0 129.018005 690.0 136.075394 147.0 139.567596 94.0 144.080597 256.0 147.028503 556.0 149.059402 120.0 151.645493 91.0 164.070297 333.0 174.091507 122.0 180.065094 311.0 180.853195 95.0 191.019196 487.0 206.081802 446.0 212.369202 211.0 212.380997 167.0 214.8423 92.0 253.899002 108.0 265.148102 617.0 266.150513 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347196 PEPMASS=215.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 35.9461 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D98_NEG:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347196 SCANS=25657 50.952499 27.0 57.5098 29.0 63.046299 28.0 64.5037 28.0 66.158096 30.0 69.018501 28.0 71.013496 768.0 82.901604 37.0 85.028801 98.0 87.008102 41.0 89.024002 697.0 95.0131 40.0 100.487396 29.0 101.024101 212.0 107.049896 219.0 113.024002 385.0 119.605904 31.0 122.412697 31.0 130.963898 37.0 131.034195 53.0 135.044693 999.0 136.559692 31.0 143.034302 86.0 146.455994 30.0 148.766495 38.0 148.776398 42.0 148.794693 64.0 148.803696 57.0 148.813705 35.0 161.044998 81.0 168.173798 30.0 173.463303 41.0 179.055496 218.0 211.6064 30.0 213.888596 31.0 215.001404 304.0 215.032303 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347197 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cinchonine (delta mass: 45.9638 Da; putative annotation: N/A; putative formula: H-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-2_neg:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347197 SCANS=25658 78.961998 646.0 96.970001 477.0 130.086502 230.0 187.104401 166.0 241.015503 188.0 251.097107 192.0 251.106506 64.0 293.137512 138.0 293.157806 999.0 338.994202 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347198 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 204.0793 Da; putative annotation: N/A; putative formula: C5H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N3_neg_1:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347198 SCANS=25659 52.791199 252.0 55.879601 233.0 57.847599 216.0 59.012798 508.0 71.012802 250.0 72.801804 217.0 73.028397 255.0 73.276199 217.0 80.9161 275.0 82.876801 236.0 83.012802 261.0 85.028702 441.0 86.000099 506.0 87.007896 428.0 97.028397 290.0 99.007797 546.0 99.043999 440.0 101.023804 246.0 113.023903 379.0 115.039001 403.0 123.044197 428.0 125.023697 238.0 125.060303 297.0 137.060394 262.0 139.039307 372.0 141.514008 226.0 151.075806 318.0 177.092804 289.0 220.2556 999.0 221.080902 272.0 303.174286 248.0 351.145508 470.0 397.1026 307.0 397.153412 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347199 PEPMASS=679.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 176.0703 Da; putative annotation: N/A; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep2:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347199 SCANS=25660 57.9034 250.0 59.013 381.0 60.849998 256.0 71.012802 456.0 77.371902 319.0 78.958 481.0 89.023804 511.0 96.959099 704.0 98.305397 245.0 98.719498 290.0 101.023598 598.0 108.059898 300.0 112.0242 254.0 113.023697 821.0 128.699997 294.0 143.034195 273.0 146.579803 274.0 179.055099 364.0 193.070908 444.0 219.238907 999.0 229.496796 277.0 303.353485 395.0 303.373413 844.0 355.124512 536.0 467.686493 262.0 604.170105 260.0 679.233582 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347200 PEPMASS=322.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 143.039 Da; putative annotation: N/A; putative formula: C2H5N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:6410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347200 SCANS=25661 71.016998 416.0 89.0243 786.0 101.024696 558.0 160.039993 585.0 160.0513 312.0 179.035904 330.0 202.050903 702.0 235.222595 284.0 261.200195 499.0 262.077606 999.0 263.078888 300.0 305.182495 539.0 305.197113 323.0 322.09201 443.0 322.167694 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347201 PEPMASS=443.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 234.1099 Da; putative annotation: N/A; putative formula: C10H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347201 SCANS=25662 54.193199 60.0 56.5606 56.0 59.012199 575.0 71.012199 999.0 73.027702 290.0 84.827698 78.0 85.028 363.0 89.022697 156.0 92.805603 69.0 98.620903 64.0 101.022797 867.0 113.022903 341.0 117.634804 69.0 119.952202 71.0 121.480301 64.0 135.774597 67.0 161.044205 154.0 167.205399 67.0 173.478806 61.0 251.113495 843.0 297.269104 82.0 383.156189 831.0 406.777191 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347202 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 158.0211 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:5184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347202 SCANS=25663 57.034 37.0 60.775101 27.0 63.750401 24.0 69.034103 38.0 71.013298 234.0 72.124901 28.0 73.029099 57.0 84.328003 29.0 85.029099 320.0 87.008499 999.0 87.819199 27.0 95.013496 58.0 97.029198 216.0 101.798103 30.0 103.040001 82.0 104.915199 28.0 113.024101 49.0 115.0037 128.0 141.018402 35.0 156.754196 37.0 157.013794 46.0 175.024796 513.0 217.035202 203.0 234.761307 30.0 303.073303 68.0 305.566986 35.0 321.082886 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347203 PEPMASS=327.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 164.0681 Da; putative annotation: Massbank:RP022913 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347203 SCANS=25664 51.599098 111.0 59.0126 999.0 70.432198 365.0 71.012497 376.0 71.707497 126.0 85.028 288.0 89.023102 258.0 95.956299 108.0 101.023102 480.0 103.038498 144.0 142.049896 150.0 163.059998 645.0 168.529602 117.0 230.680801 119.0 270.555908 107.0 274.510986 129.0 294.282715 129.0 327.129913 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347204 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 342.1463 Da; putative annotation: 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one; putative formula: C20H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347204 SCANS=25665 56.7155 50.0 59.013199 388.0 61.184799 52.0 62.290199 52.0 71.013199 294.0 72.254799 57.0 73.028603 57.0 75.008003 92.0 79.637703 64.0 80.007599 55.0 85.0075 161.0 85.028999 77.0 87.536903 62.0 89.0242 320.0 91.796097 65.0 92.556801 63.0 99.045197 73.0 101.024002 64.0 101.201599 60.0 106.6436 59.0 116.2183 67.0 121.698502 62.0 131.035797 69.0 138.032104 111.0 139.039703 105.0 142.794296 87.0 153.055603 150.0 190.065506 73.0 194.154999 70.0 203.071304 79.0 205.087097 112.0 208.0746 179.0 233.081207 72.0 269.108887 70.0 290.987 76.0 359.150604 999.0 401.160309 102.0 404.148193 121.0 419.171112 207.0 551.208191 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347205 PEPMASS=445.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 252.1016 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347205 SCANS=25666 59.0126 137.0 66.545502 27.0 67.892601 133.0 71.012604 167.0 76.6567 28.0 85.028198 44.0 89.0233 160.0 95.012703 61.0 101.023399 212.0 106.100601 28.0 112.984497 261.0 113.023399 538.0 119.033897 230.0 143.033798 37.0 161.044601 185.0 180.283203 28.0 219.261002 27.0 235.097 63.0 236.070297 60.0 237.076996 999.0 251.092102 217.0 279.088196 367.0 291.09021 37.0 309.096893 33.0 399.204193 56.0 445.210297 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347206 PEPMASS=551.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 386.1125 Da; putative annotation: N/A; putative formula: C20H14N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_96_Top10_posneg:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347206 SCANS=25667 71.013199 176.0 71.013496 262.0 71.013802 244.0 71.014099 151.0 75.008598 121.0 85.0289 231.0 85.029297 365.0 85.029701 386.0 85.030098 257.0 85.030403 129.0 87.008904 121.0 94.029503 150.0 94.029999 173.0 94.030403 123.0 95.013496 115.0 95.014 144.0 99.008202 137.0 99.008698 202.0 99.009201 185.0 113.023003 277.0 113.023598 602.0 113.0242 953.0 113.024696 999.0 113.025299 663.0 113.025902 335.0 122.023102 134.0 122.023697 333.0 122.024399 549.0 122.025002 631.0 122.025597 445.0 122.026299 241.0 165.041107 331.0 165.042099 606.0 165.043106 848.0 165.044098 722.0 165.045105 439.0 165.046097 179.0 175.023697 162.0 175.024796 229.0 175.025894 198.0 175.026993 121.0 180.064407 168.0 180.065598 300.0 180.066696 407.0 180.067902 332.0 180.069 198.0 356.094513 117.0 356.097687 186.0 356.100891 195.0 356.104095 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347207 PEPMASS=316.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 156.0884 Da; putative annotation: N/A; putative formula: C3H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347207 SCANS=25668 116.0756 361.0 130.086197 574.0 142.071198 999.0 143.119202 201.0 316.163605 894.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347208 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347208 SCANS=25669 57.033901 298.0 59.013 758.0 71.012802 298.0 72.992104 732.0 73.028198 909.0 75.007797 390.0 83.049202 240.0 85.028603 491.0 87.007797 574.0 95.048897 355.0 97.028503 450.0 99.007599 267.0 99.0439 259.0 101.023697 255.0 107.049004 241.0 109.028702 230.0 111.008301 219.0 111.0439 424.0 113.023804 325.0 115.0392 330.0 121.064903 242.0 123.044296 312.0 125.059799 339.0 135.044907 231.0 135.080505 276.0 137.060196 386.0 149.059799 224.0 149.095993 222.0 151.075897 262.0 153.054901 210.0 161.0961 215.0 163.0755 250.0 165.090897 211.0 177.091599 330.0 179.071304 293.0 187.112503 257.0 189.091904 296.0 191.070099 228.0 191.107101 245.0 203.107697 314.0 205.086807 227.0 215.107803 335.0 219.102203 257.0 219.384201 912.0 219.410202 376.0 245.118698 209.0 349.166809 228.0 367.137207 319.0 411.127197 999.0 411.179199 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347209 PEPMASS=899.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 478.4247 Da; putative annotation: N/A; putative formula: C28H54N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S087:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347209 SCANS=25670 162.981201 31.0 180.991806 44.0 199.002396 30.0 204.987305 55.0 223.001297 242.0 224.009094 28.0 241.010895 999.0 242.016602 62.0 259.022186 60.0 260.028198 19.0 283.040588 45.0 300.04599 183.0 301.047302 21.0 358.926605 23.0 396.121399 24.0 403.062012 219.0 404.058014 18.0 483.029114 334.0 484.038208 46.0 520.989624 78.0 538.996521 35.0 542.064209 122.0 542.0849 21.0 580.026611 68.0 645.086182 64.0 646.09552 45.0 683.041321 47.0 725.051575 56.0 726.050293 24.0 747.037415 25.0 806.084229 34.0 811.404785 42.0 835.585571 90.0 835.617371 155.0 836.06958 26.0 836.099976 107.0 836.615295 26.0 841.077271 26.0 846.57782 26.0 853.03772 35.0 854.588074 78.0 855.044312 35.0 855.576599 61.0 857.10083 26.0 857.555786 26.0 879.411804 18.0 879.439087 27.0 887.101685 58.0 888.128723 27.0 892.739014 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347210 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 366.2044 Da; putative annotation: N/A; putative formula: C20H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:10561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347210 SCANS=25671 52.811699 76.0 59.013302 700.0 60.0881 88.0 60.520802 83.0 69.305 81.0 71.013397 651.0 73.029099 118.0 74.6856 93.0 85.137398 105.0 85.702797 99.0 89.0242 999.0 91.914101 103.0 99.008797 113.0 101.0243 603.0 102.548401 95.0 113.024597 291.0 119.034897 232.0 120.966797 91.0 125.024399 184.0 127.8405 104.0 131.035004 724.0 143.035004 111.0 149.045593 349.0 161.045807 178.0 169.014404 192.0 191.056305 398.0 301.000305 169.0 446.353302 120.0 500.915009 109.0 561.306091 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347211 PEPMASS=770.613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 591.557 Da; putative annotation: N/A; putative formula: C34H69N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_13:scan:4105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347211 SCANS=25672 71.012299 618.0 85.027901 67.0 89.022797 664.0 95.011597 33.0 101.022903 596.0 107.242401 32.0 113.022598 344.0 119.033401 412.0 143.033401 63.0 176.194199 28.0 179.054596 154.0 182.598801 27.0 199.434494 31.0 199.453201 114.0 280.263885 104.0 281.283813 247.0 309.280396 33.0 327.290497 60.0 505.351105 28.0 590.55072 857.0 600.822571 35.0 608.562988 484.0 770.612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347212 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 246.0892 Da; putative annotation: N/A; putative formula: C14H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347212 SCANS=25673 57.033699 255.0 59.012798 485.0 69.0336 215.0 71.0131 382.0 72.992104 915.0 73.028503 973.0 75.007797 539.0 83.013 261.0 83.049103 269.0 85.028603 416.0 87.007797 752.0 95.0494 304.0 97.028503 529.0 99.007896 394.0 99.044098 330.0 101.023499 373.0 109.028702 264.0 111.008102 265.0 111.044296 448.0 113.023804 402.0 113.060097 325.0 115.039299 381.0 121.065002 227.0 123.044197 403.0 125.023598 274.0 125.060097 319.0 127.039101 212.0 129.0186 258.0 133.065002 232.0 137.059906 300.0 139.039505 317.0 149.059998 297.0 151.0392 282.0 155.034195 227.0 163.076401 324.0 165.055695 291.0 169.050095 217.0 173.060699 213.0 175.076706 248.0 177.055405 218.0 179.071503 287.0 181.049896 220.0 187.076508 210.0 195.066406 285.0 207.066101 259.0 218.893402 999.0 245.082199 217.0 303.155212 243.0 471.152313 614.0 471.199585 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347213 PEPMASS=541.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 184.0908 Da; putative annotation: N/A; putative formula: C6H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347213 SCANS=25674 57.0336 354.0 59.012798 512.0 69.033302 212.0 71.012802 375.0 72.991997 539.0 73.028297 700.0 75.0075 442.0 78.917999 183.0 83.012398 189.0 83.049004 185.0 85.028603 462.0 87.0075 651.0 97.028397 510.0 99.007401 225.0 99.044197 306.0 101.023003 259.0 107.049301 188.0 109.028603 194.0 111.043999 397.0 112.039803 174.0 112.984802 211.0 113.023697 353.0 115.039001 186.0 116.9282 201.0 121.064796 178.0 123.0438 269.0 125.023399 367.0 125.059303 311.0 127.039101 341.0 127.8694 260.0 129.019196 230.0 135.080795 221.0 137.060196 343.0 149.060104 190.0 151.075394 261.0 160.841995 400.0 162.838104 209.0 163.039902 179.0 163.073807 196.0 165.055405 285.0 173.059494 199.0 193.087097 240.0 201.091507 228.0 218.590607 999.0 218.617599 602.0 303.130188 306.0 303.165802 247.0 495.212006 206.0 541.026794 176.0 541.201599 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347214 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 104.0472 Da; putative annotation: N/A; putative formula: C4H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-2-E010_IR002_211:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347214 SCANS=25675 57.032902 16.0 57.973999 17.0 59.012199 245.0 71.012199 12.0 85.028 20.0 99.007004 30.0 103.038498 999.0 129.017899 205.0 159.028702 17.0 177.039307 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347215 PEPMASS=705.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 364.1038 Da; putative annotation: N/A; putative formula: C16H30O-1P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347215 SCANS=25676 71.008598 38.0 89.007599 38.0 102.025002 38.0 103.025398 77.0 111.986397 38.0 137.027893 33.0 143.034393 77.0 145.048294 38.0 153.003006 38.0 161.043304 498.0 162.050797 153.0 163.050598 77.0 164.040894 38.0 165.016098 38.0 179.059402 191.0 180.057495 77.0 181.054596 77.0 195.018097 38.0 201.042007 38.0 207.029999 38.0 225.034195 77.0 237.047104 38.0 243.050095 999.0 255.065796 38.0 263.061798 38.0 264.074799 38.0 273.063599 77.0 285.054901 393.0 303.072205 463.0 327.078308 38.0 341.102997 77.0 342.110809 38.0 343.117493 77.0 345.083099 115.0 363.090912 788.0 381.106506 38.0 387.091614 38.0 405.094604 77.0 423.110687 77.0 447.120605 38.0 465.122498 277.0 507.136108 77.0 525.155884 191.0 543.182312 77.0 567.14502 77.0 585.171692 602.0 627.174622 219.0 643.194519 33.0 645.242004 38.0 705.235474 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347216 PEPMASS=661.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 54.016 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347216 SCANS=25677 55.018002 32.0 57.033699 38.0 58.005199 14.0 59.013 674.0 59.016102 20.0 63.107201 11.0 68.368301 47.0 71.0131 420.0 72.9925 14.0 73.028702 71.0 75.9188 12.0 83.0131 59.0 85.028801 158.0 87.008102 30.0 89.023903 380.0 95.013397 37.0 97.0289 31.0 99.008698 34.0 101.018898 10.0 101.024002 429.0 101.030899 16.0 113.0243 229.0 113.031799 19.0 115.888397 16.0 119.034798 163.0 125.0243 56.0 131.035507 24.0 143.034897 54.0 150.244797 12.0 161.045395 96.0 179.056198 98.0 183.672302 15.0 185.045197 21.0 217.837997 12.0 221.066696 135.0 245.190399 12.0 263.078705 28.0 275.312988 17.0 291.181305 76.0 453.174896 25.0 453.233795 328.0 615.286377 999.0 615.372375 14.0 615.391174 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347217 PEPMASS=525.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gramine (delta mass: 352.233 Da; putative annotation: N/A; putative formula: C15H28N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347217 SCANS=25678 57.0331 14.0 59.012402 16.0 83.048599 17.0 85.027901 20.0 87.043701 19.0 99.043701 20.0 125.0597 19.0 125.095703 24.0 127.111603 133.0 139.111603 29.0 171.102005 63.0 173.117401 999.0 193.083893 103.0 209.080505 17.0 233.115799 48.0 251.126999 25.0 329.23349 237.0 329.270813 15.0 351.21579 51.0 525.344971 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347218 PEPMASS=517.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 292.1305 Da; putative annotation: N/A; putative formula: C10H21N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347218 SCANS=25679 59.012402 553.0 59.1539 120.0 70.575401 130.0 71.012299 405.0 71.93 133.0 82.389297 136.0 85.027802 184.0 89.022903 401.0 91.902199 233.0 99.409698 157.0 113.0233 202.0 255.412506 147.0 261.789795 159.0 291.123688 275.0 308.128296 229.0 365.929901 167.0 367.139801 317.0 517.192322 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347219 PEPMASS=244.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2,8-Dihydroxyquinolin-5-yl)ethan-1-one (delta mass: 42.0411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech2-neg:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347219 SCANS=25680 153.046097 10.0 154.073593 24.0 173.082001 18.0 199.237305 32.0 200.089294 130.0 201.076996 861.0 202.042297 999.0 202.969101 39.0 213.206207 12.0 216.048004 24.0 223.468201 14.0 224.978897 10.0 226.208298 25.0 227.077393 31.0 228.240494 14.0 230.010406 26.0 234.380203 18.0 244.088501 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347220 PEPMASS=518.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 353.1077 Da; putative annotation: N/A; putative formula: C12H23N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347220 SCANS=25681 57.0354 131.0 85.032303 119.0 87.009399 260.0 111.010902 30.0 119.038101 20.0 129.023697 358.0 147.033798 534.0 170.054703 187.0 191.0242 999.0 209.033203 409.0 209.043198 56.0 308.106598 941.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347221 PEPMASS=647.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 454.1192 Da; putative annotation: N/A; putative formula: C15H26N4O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347221 SCANS=25682 51.406898 42.0 59.013401 53.0 68.781197 46.0 72.992897 63.0 75.008301 51.0 85.029297 210.0 92.063301 84.0 99.008904 53.0 103.003502 87.0 104.580399 52.0 112.985397 185.0 113.024399 849.0 121.319801 47.0 128.096802 53.0 129.019394 63.0 148.209793 55.0 159.118103 158.0 175.024704 327.0 193.035004 999.0 205.123596 282.0 246.980392 54.0 264.992096 123.0 298.284698 50.0 338.129089 52.0 381.15741 237.0 429.100586 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347222 PEPMASS=417.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 238.0943 Da; putative annotation: N/A; putative formula: C13H19PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347222 SCANS=25683 71.013 204.0 72.992401 81.0 75.008003 485.0 75.439003 62.0 80.3395 62.0 89.023499 335.0 101.023697 307.0 113.023598 95.0 119.033997 99.0 128.034393 85.0 143.034302 72.0 146.044693 307.0 146.911896 76.0 147.048706 108.0 154.011002 195.0 161.044907 86.0 162.452301 74.0 173.544296 999.0 173.558395 74.0 179.055206 332.0 188.605698 71.0 237.971802 149.0 365.340515 70.0 371.114014 82.0 417.149811 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347223 PEPMASS=473.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.2509 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:7486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347223 SCANS=25684 50.376801 124.0 57.033199 126.0 58.1091 136.0 59.012501 179.0 60.979801 127.0 66.776802 116.0 71.012398 161.0 75.007401 816.0 85.028 704.0 95.012398 136.0 98.5634 154.0 105.702698 138.0 113.023003 552.0 118.668503 154.0 135.120407 140.0 146.0811 427.0 147.316498 126.0 171.414795 138.0 217.117905 171.0 265.740601 159.0 297.243988 657.0 316.070801 178.0 411.278198 254.0 453.536896 166.0 473.213104 222.0 473.27301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347224 PEPMASS=919.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 740.388 Da; putative annotation: N/A; putative formula: C53H48N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347224 SCANS=25685 71.012703 67.0 85.028999 114.0 87.009399 118.0 87.045998 41.0 89.0243 35.0 94.573303 45.0 97.0289 33.0 99.0084 231.0 101.023499 415.0 109.032097 71.0 112.987999 31.0 113.024498 372.0 119.035202 323.0 125.026901 101.0 125.942703 31.0 127.041 159.0 132.023407 35.0 141.021103 39.0 141.055801 78.0 143.035004 186.0 145.051697 116.0 149.042099 46.0 151.040604 41.0 159.027802 60.0 161.046494 303.0 162.0495 42.0 179.056 827.0 180.057999 45.0 203.052002 46.0 221.073898 135.0 251.083603 35.0 263.075592 281.0 323.1008 142.0 387.148285 33.0 418.164001 32.0 440.944397 33.0 450.240112 41.0 547.283875 132.0 549.313721 109.0 587.172974 34.0 626.961609 47.0 709.349426 114.0 710.364197 36.0 711.357178 217.0 712.37561 77.0 843.407471 43.0 871.401184 520.0 872.403503 161.0 873.411499 999.0 874.416992 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347225 PEPMASS=274.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 61.0019 Da; putative annotation: N/A; putative formula: CH3NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_E5_288:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347225 SCANS=25686 57.798901 115.0 87.970497 137.0 127.730904 115.0 128.946793 131.0 132.478302 123.0 154.013702 308.0 183.045303 156.0 200.048599 307.0 213.042892 512.0 229.778397 148.0 230.046097 335.0 274.036591 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347226 PEPMASS=859.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 600.6729 Da; putative annotation: N/A; putative formula: C42H84N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:14629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347226 SCANS=25687 76.977097 81.0 78.958801 999.0 96.969299 129.0 115.604599 71.0 152.995697 564.0 168.043106 718.0 178.286301 101.0 223.001602 167.0 233.264297 71.0 241.012207 847.0 255.2332 537.0 261.453796 78.0 279.233307 812.0 281.248993 932.0 297.037811 115.0 305.248505 419.0 417.243805 171.0 432.133209 98.0 542.11908 88.0 799.672119 281.0 830.367004 112.0 858.400391 97.0 859.534302 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347227 PEPMASS=491.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 282.1492 Da; putative annotation: N/A; putative formula: C9H18N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347227 SCANS=25688 59.014 682.0 59.8577 101.0 65.229401 122.0 68.001701 137.0 71.014397 454.0 73.030296 149.0 89.024803 999.0 90.973099 95.0 101.025101 383.0 113.0252 246.0 124.077301 226.0 129.176193 103.0 131.035507 314.0 134.604904 130.0 139.534897 112.0 149.046402 479.0 191.056305 211.0 250.3396 102.0 271.06131 192.0 272.069092 328.0 285.147614 179.0 286.085297 194.0 287.094299 587.0 287.141113 687.0 307.156494 245.0 351.095093 252.0 447.180389 205.0 487.546387 105.0 491.166687 137.0 491.285309 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347228 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 82.0057 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_30a_NEG:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347228 SCANS=25689 57.0336 241.0 59.012798 791.0 71.012802 281.0 72.991997 425.0 73.028198 172.0 75.007797 213.0 78.917702 155.0 78.957901 346.0 80.963997 291.0 81.033501 180.0 83.012901 319.0 83.049202 281.0 85.028397 367.0 87.007896 638.0 87.043999 147.0 95.048897 296.0 96.959 859.0 97.028397 357.0 97.064697 364.0 99.008003 248.0 99.0438 191.0 99.0812 173.0 101.023697 183.0 109.065102 236.0 111.044296 295.0 111.080803 185.0 113.023499 160.0 113.059799 144.0 121.064697 200.0 123.044403 361.0 123.080704 550.0 125.059502 190.0 129.091202 444.0 139.039093 206.0 139.074905 187.0 141.054794 217.0 141.091797 171.0 149.059601 290.0 155.033707 264.0 167.070099 250.0 194.518799 146.0 197.043304 144.0 211.061203 227.0 211.096603 178.0 218.568695 999.0 255.052399 157.0 273.028687 255.0 273.062286 519.0 273.097687 639.0 273.171906 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347229 PEPMASS=1358.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 976.7202 Da; putative annotation: N/A; putative formula: C54H92N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:6487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347229 SCANS=25690 94.3713 78.0 95.623901 79.0 97.028198 264.0 101.023102 435.0 112.038902 208.0 113.023201 293.0 119.0336 160.0 122.984001 88.0 125.022903 90.0 126.517899 78.0 131.033798 129.0 143.033798 103.0 151.209595 103.0 152.994598 127.0 154.049698 999.0 154.416794 81.0 158.904495 82.0 159.051804 79.0 161.044403 433.0 170.186798 92.0 172.958206 88.0 179.054703 407.0 202.070694 118.0 221.065201 175.0 238.890396 142.0 255.644302 86.0 323.330688 183.0 324.334686 115.0 353.875397 91.0 369.33551 162.0 382.3927 87.0 424.1427 83.0 424.377106 511.0 425.381714 148.0 449.148987 79.0 543.875427 91.0 950.418701 99.0 992.721191 317.0 993.723694 457.0 1358.873169 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347230 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 128.0476 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347230 SCANS=25691 55.428299 107.0 59.012299 421.0 71.012398 320.0 72.9916 418.0 75.007202 165.0 78.957497 151.0 83.011902 123.0 85.027901 143.0 87.007202 181.0 89.0233 143.0 96.958801 942.0 96.964302 174.0 97.028 191.0 99.007301 240.0 99.0439 238.0 101.023003 329.0 101.236397 149.0 111.007103 133.0 111.0439 180.0 113.023102 241.0 115.039101 156.0 125.0233 259.0 127.039101 243.0 139.002808 238.0 139.039703 206.0 146.960205 413.0 159.0298 160.0 174.9552 999.0 185.045807 160.0 201.040405 227.0 201.873993 153.0 204.927307 137.0 305.090088 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347231 PEPMASS=351.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 158.1106 Da; putative annotation: N/A; putative formula: C12H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347231 SCANS=25692 57.0345 876.0 59.013802 999.0 69.034698 417.0 71.014 295.0 72.993202 605.0 73.029602 555.0 79.957497 331.0 80.965302 667.0 83.0504 417.0 85.029602 453.0 87.009003 367.0 95.0504 342.0 97.029602 512.0 97.066002 271.0 99.008904 236.0 99.045303 315.0 107.0504 293.0 109.029602 310.0 109.065903 312.0 110.025002 240.0 111.045403 445.0 113.024597 309.0 121.0662 399.0 123.045502 348.0 133.066193 233.0 135.081802 316.0 137.061096 286.0 147.081894 299.0 149.061096 260.0 149.097702 327.0 159.081604 336.0 161.097702 256.0 163.076904 306.0 175.076904 322.0 175.113297 686.0 177.092606 287.0 189.092499 236.0 191.1082 248.0 201.092194 242.0 201.128906 775.0 203.107895 312.0 217.124207 250.0 219.103394 349.0 219.139496 642.0 245.118195 417.0 263.128998 647.0 307.1185 526.0 307.15509 309.0 351.108795 582.0 351.145508 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347232 PEPMASS=306.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 139.9712 Da; putative annotation: N/A; putative formula: CH4N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347232 SCANS=25693 55.6492 45.0 59.258099 44.0 61.987801 999.0 70.421501 44.0 72.206299 40.0 74.2939 38.0 138.038101 50.0 142.753998 40.0 148.076004 369.0 160.039001 40.0 166.086395 84.0 172.1548 44.0 199.360504 57.0 246.043106 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347233 PEPMASS=327.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Tyr (delta mass: 17.9653 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347233 SCANS=25694 82.032799 23.0 93.038498 18.0 96.959503 26.0 107.030296 14.0 109.040802 233.0 112.043404 19.0 113.033997 10.0 119.050201 92.0 127.051697 433.0 141.067902 29.0 163.041107 39.0 180.070694 47.0 185.058105 85.0 229.158295 29.0 247.108994 230.0 290.15979 15.0 291.098389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347234 PEPMASS=1117.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 938.5621 Da; putative annotation: N/A; putative formula: C44H78N10O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:8009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347234 SCANS=25695 83.013397 210.0 87.0084 247.0 87.009201 218.0 89.0233 335.0 89.024101 495.0 89.024902 460.0 89.025703 284.0 101.022102 229.0 101.023102 412.0 101.024002 576.0 101.025002 496.0 101.026001 299.0 113.022202 258.0 113.023399 426.0 113.024498 499.0 113.025597 353.0 125.022499 283.0 125.023804 420.0 125.0252 395.0 125.026497 243.0 143.035004 210.0 161.043396 317.0 161.045303 412.0 161.047302 321.0 179.053802 279.0 179.056 357.0 179.058304 272.0 235.079895 215.0 235.083298 263.0 249.182693 298.0 249.186401 363.0 249.190094 267.0 277.217407 238.0 279.223785 272.0 279.228302 468.0 279.232697 603.0 279.237091 466.0 279.241486 273.0 397.116211 313.0 397.123688 647.0 397.131195 999.0 397.138702 990.0 397.14621 635.0 397.153687 303.0 415.143402 280.0 415.151398 266.0 559.169312 397.0 559.181824 615.0 559.194275 609.0 559.206909 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347235 PEPMASS=356.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 41.0968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6083:QExHF_NM_MSC_D7_FSG_00633:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347235 SCANS=25696 154.880493 68.0 156.019302 51.0 159.719299 54.0 159.854401 58.0 179.107407 105.0 180.110992 147.0 188.893204 61.0 191.107498 67.0 200.659393 80.0 204.111694 62.0 208.767197 62.0 214.8367 74.0 214.933304 127.0 214.939301 202.0 274.600189 62.0 283.302887 65.0 297.140106 229.0 298.156708 184.0 299.160614 439.0 312.163605 107.0 312.253906 64.0 338.220795 311.0 341.207489 684.0 344.913513 59.0 356.15329 228.0 356.199188 64.0 356.231415 999.0 356.250793 128.0 356.288696 111.0 356.325714 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347236 PEPMASS=317.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 168.079 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S72_neg_2:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347236 SCANS=25697 53.862999 143.0 54.701599 144.0 57.033699 225.0 59.0131 458.0 70.848 161.0 71.0131 286.0 72.992401 180.0 73.028702 271.0 79.956398 207.0 80.9161 173.0 80.964203 479.0 85.028603 479.0 87.007896 245.0 87.044197 183.0 97.028297 152.0 99.044197 309.0 104.459702 172.0 110.024803 176.0 110.433701 142.0 111.044601 177.0 111.555199 141.0 112.984802 489.0 113.0242 232.0 113.059502 174.0 115.039497 187.0 125.059601 256.0 139.075897 179.0 149.059494 172.0 167.071396 239.0 220.176407 630.0 271.119995 300.0 273.122314 248.0 299.101501 194.0 317.070007 703.0 317.113495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347237 PEPMASS=459.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 234.0535 Da; putative annotation: N/A; putative formula: C5H10N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ165_neg_1:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347237 SCANS=25698 57.033501 378.0 59.012699 803.0 71.012901 394.0 72.991997 520.0 73.028397 552.0 74.738403 279.0 75.007698 379.0 75.066399 208.0 75.169296 230.0 79.189697 248.0 82.8964 225.0 83.0494 341.0 85.028198 316.0 87.007698 826.0 96.959396 305.0 98.703697 249.0 99.044296 249.0 101.023903 289.0 115.038399 276.0 116.928001 525.0 123.043999 296.0 123.080597 355.0 127.039101 335.0 135.080399 361.0 137.060699 308.0 153.055099 231.0 163.076202 307.0 179.071396 286.0 203.106903 300.0 225.058197 583.0 247.136093 287.0 276.573608 241.0 415.154602 269.0 459.092712 320.0 459.149689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347238 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 148.0465 Da; putative annotation: N/A; putative formula: C8H8N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:4047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347238 SCANS=25699 89.041901 47.0 94.0242 12.0 96.960403 31.0 99.011902 74.0 114.057098 33.0 116.076401 20.0 117.034103 98.0 122.028198 10.0 129.018997 43.0 130.090195 36.0 134.037796 999.0 143.859604 22.0 147.029694 159.0 149.060196 88.0 165.039795 288.0 169.135605 65.0 193.049606 815.0 195.065399 17.0 249.897293 69.0 297.23999 65.0 341.087189 12.0 341.130188 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347239 PEPMASS=212.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347239 SCANS=25700 54.2528 14.0 56.804901 15.0 65.405701 15.0 85.9244 14.0 92.927101 79.0 104.234299 18.0 112.039299 31.0 121.052696 70.0 122.060501 192.0 123.031898 29.0 136.075699 109.0 138.055496 45.0 141.612793 18.0 148.076096 33.0 149.047607 35.0 149.286804 14.0 150.054794 26.0 164.071198 750.0 166.050705 63.0 176.071198 26.0 184.944397 16.0 186.102997 20.0 192.066299 999.0 194.082001 426.0 197.095901 23.0 210.077499 24.0 212.092194 294.0 212.116104 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347240 PEPMASS=380.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methylthioadenosine; LC-tDDA; CE10 (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:4329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347240 SCANS=25701 53.411098 10.0 61.220402 11.0 86.545601 10.0 107.131897 11.0 119.859398 11.0 134.047302 122.0 156.251801 11.0 165.011703 22.0 179.027695 42.0 180.018295 16.0 180.035004 999.0 202.109802 113.0 248.064407 19.0 248.097504 545.0 287.128998 15.0 312.030487 24.0 312.043488 17.0 312.077301 881.0 312.124115 24.0 380.140289 420.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347241 PEPMASS=665.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 324.1071 Da; putative annotation: Massbank:RP023213 Gentiobiose|(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol; putative formula: C12H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_41_P-SW-Ms-Inc_1__155:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347241 SCANS=25702 50.078201 109.0 54.2351 111.0 55.638302 137.0 71.013496 307.0 85.029602 230.0 89.024399 188.0 94.217796 145.0 113.024696 999.0 119.215797 134.0 132.603897 156.0 161.0457 354.0 203.1875 144.0 226.872299 150.0 341.110291 259.0 453.029297 143.0 480.873901 151.0 503.164398 210.0 649.324585 161.0 654.183228 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347242 PEPMASS=490.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 294.2697 Da; putative annotation: N/A; putative formula: C23H34O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_24hr_3_PLipid_018_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347242 SCANS=25703 139.930695 73.0 196.0522 923.0 237.094696 38.0 255.109894 196.0 283.243011 109.0 293.213409 336.0 294.356903 41.0 310.325592 74.0 325.443909 41.0 326.398499 75.0 345.981995 52.0 350.362213 249.0 368.27301 50.0 408.050812 117.0 415.217804 71.0 427.599792 99.0 429.311798 999.0 430.378998 362.0 432.242188 209.0 446.069611 269.0 448.558014 56.0 457.115814 119.0 471.296814 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347243 PEPMASS=417.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 74.0305 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C7:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347243 SCANS=25704 59.0131 222.0 65.588402 59.0 71.013397 359.0 73.0289 211.0 78.609001 58.0 85.029099 197.0 89.023499 64.0 99.008202 86.0 101.0243 526.0 106.787102 56.0 113.0242 232.0 137.024307 61.0 137.3452 65.0 161.045502 144.0 166.026703 435.0 181.050507 999.0 185.120102 62.0 197.979294 69.0 212.261505 65.0 371.208008 450.0 376.134094 65.0 417.157288 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347244 PEPMASS=250.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 87.0587 Da; putative annotation: N/A; putative formula: C4H10NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:7336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347244 SCANS=25705 50.1003 104.0 59.012699 478.0 67.009499 82.0 71.012901 144.0 73.028702 200.0 85.028503 194.0 94.0289 96.0 99.044197 553.0 107.060402 415.0 132.266693 84.0 158.227493 85.0 163.061005 271.0 164.064102 266.0 188.071304 296.0 206.081894 100.0 206.1306 999.0 250.072403 182.0 250.110397 326.0 250.141006 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347245 PEPMASS=291.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 142.0271 Da; putative annotation: N/A; putative formula: C7H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347245 SCANS=25706 56.143902 131.0 59.012901 497.0 69.033699 382.0 69.041199 119.0 71.013 502.0 73.1147 146.0 85.028397 327.0 89.0233 983.0 91.293297 121.0 97.028503 999.0 101.0233 278.0 113.023399 150.0 116.163002 129.0 128.034302 947.0 129.018402 321.0 129.038406 387.0 141.0186 293.0 200.055801 207.0 201.0233 131.0 201.059494 590.0 201.095093 152.0 222.187897 178.0 245.077194 289.0 261.062103 183.0 291.069 387.0 291.096313 275.0 291.128998 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347246 PEPMASS=315.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 113.1091 Da; putative annotation: N/A; putative formula: C4H11N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:4015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347246 SCANS=25707 56.521599 46.0 57.087601 53.0 59.0135 69.0 61.782501 48.0 74.024597 114.0 83.050003 65.0 88.952904 49.0 91.342003 53.0 116.035301 52.0 173.475098 93.0 183.142502 53.0 202.078796 535.0 203.144501 83.0 227.905899 50.0 244.227798 51.0 256.042694 54.0 271.206909 999.0 297.243286 51.0 315.197296 229.0 315.254303 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347247 PEPMASS=434.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 240.995 Da; putative annotation: N/A; putative formula: C19H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_X:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347247 SCANS=25708 50.522499 31.0 57.385201 28.0 58.576199 39.0 59.013199 69.0 61.881401 35.0 61.987801 40.0 62.459999 28.0 71.013496 44.0 72.992699 73.0 75.0084 39.0 80.965302 45.0 81.760002 43.0 85.0289 128.0 89.823601 36.0 96.960098 46.0 103.003403 53.0 113.024696 350.0 117.065201 36.0 117.931 42.0 121.0662 40.0 146.961105 46.0 174.956299 83.0 193.036102 221.0 283.08139 53.0 349.053986 999.0 349.094788 66.0 350.055206 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347248 PEPMASS=411.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:102040"" (delta mass: 85.065 Da; putative annotation: N/A; putative formula: C3H7N3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347248 SCANS=25709 53.731602 222.0 62.546501 298.0 80.319298 265.0 101.403099 330.0 116.070396 298.0 121.660301 302.0 130.086395 613.0 130.767105 300.0 293.155212 454.0 311.115112 854.0 326.139404 999.0 360.961304 305.0 411.205811 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347249 PEPMASS=415.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 236.2138 Da; putative annotation: N/A; putative formula: C16H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:13494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347249 SCANS=25710 59.013199 465.0 68.8508 233.0 71.013298 600.0 75.008301 196.0 80.948502 195.0 85.029198 243.0 89.024101 480.0 91.9142 354.0 93.599602 218.0 93.968697 221.0 95.013496 247.0 95.747803 194.0 97.953201 213.0 113.024498 501.0 120.840202 202.0 134.717407 237.0 145.029495 294.0 205.423294 272.0 253.217194 604.0 263.23761 999.0 277.217194 972.0 278.221893 253.0 307.228088 712.0 329.434296 228.0 384.013214 217.0 412.686096 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347250 PEPMASS=224.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 87.9793 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347250 SCANS=25711 87.007103 32.0 94.028198 367.0 96.0439 35.0 108.043999 105.0 109.015602 18.0 110.023399 13.0 123.031097 96.0 124.038803 12.0 132.044098 25.0 134.059799 242.0 136.075394 999.0 138.054794 20.0 152.070496 29.0 162.091095 16.0 180.065598 739.0 224.056595 10.0 224.092194 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347251 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 237.089 Da; putative annotation: N/A; putative formula: C6H15N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096953_n:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347251 SCANS=25712 51.3568 54.0 58.645 65.0 59.012299 409.0 62.936199 66.0 67.445396 73.0 71.012299 465.0 72.9916 147.0 73.027901 88.0 75.007401 158.0 77.169296 82.0 85.028 161.0 87.0075 88.0 87.044197 71.0 89.022903 634.0 93.306702 73.0 101.022903 313.0 105.113998 78.0 105.739403 66.0 113.023003 256.0 118.965103 88.0 119.033897 174.0 125.022903 116.0 126.781403 73.0 127.260902 67.0 160.846497 88.0 165.055206 85.0 171.102005 84.0 175.096695 999.0 176.100296 342.0 177.102203 214.0 179.055695 118.0 205.123505 121.0 227.059204 128.0 233.067398 112.0 348.879211 97.0 371.163208 141.0 385.1539 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347252 PEPMASS=480.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 173.024 Da; putative annotation: N/A; putative formula: C6H8NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD6-0803-NEG:scan:3655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347252 SCANS=25713 143.052094 218.0 254.088196 73.0 255.084396 218.0 306.083313 319.0 307.088898 799.0 480.182587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347253 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_06-03:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347253 SCANS=25714 57.033798 131.0 58.028999 97.0 59.013 337.0 69.033997 98.0 71.0131 346.0 72.992401 228.0 73.0289 108.0 74.990303 175.0 75.008102 585.0 80.9646 206.0 81.034203 91.0 84.044998 335.0 85.028999 451.0 86.024498 124.0 87.008301 836.0 87.044701 477.0 88.0401 114.0 89.024101 111.0 95.050102 90.0 97.029404 94.0 99.044998 111.0 100.040398 101.0 101.0242 329.0 105.001602 91.0 113.024399 292.0 113.060699 285.0 115.040298 122.0 118.051201 152.0 121.077202 139.0 125.0243 269.0 128.035599 152.0 129.019196 165.0 129.055695 296.0 131.034897 999.0 139.039993 991.0 140.043793 87.0 145.014099 255.0 145.050903 95.0 157.050705 199.0 157.076904 192.0 171.077606 160.0 174.077499 135.0 175.061493 102.0 176.072098 146.0 190.108398 179.0 201.040695 455.0 203.001999 379.0 218.103394 395.0 219.051102 745.0 219.089096 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347254 PEPMASS=595.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 404.1082 Da; putative annotation: N/A; putative formula: C24H20O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347254 SCANS=25715 57.035198 69.0 85.029602 781.0 111.008301 90.0 121.029602 37.0 129.019608 600.0 138.032394 51.0 145.013901 20.0 147.030197 261.0 149.024002 85.0 153.056305 120.0 164.049301 102.0 166.029495 33.0 173.009201 301.0 179.072205 24.0 182.0233 31.0 190.027298 33.0 191.020905 298.0 196.036499 37.0 197.046204 658.0 205.048294 98.0 208.0448 35.0 209.030106 64.0 211.060593 25.0 221.079193 19.0 222.053696 50.0 223.061401 450.0 237.075394 54.0 259.0625 51.0 265.072388 221.0 269.04361 54.0 291.087311 155.0 309.078308 33.0 327.073212 306.0 353.090302 137.0 371.063293 791.0 389.072601 242.0 397.078491 399.0 397.095795 124.0 415.087189 107.0 415.11499 21.0 514.29187 29.0 515.294312 124.0 533.34613 85.0 551.36261 89.0 565.226013 25.0 595.133301 999.0 595.195984 28.0 595.244202 108.0 595.282776 26.0 595.3479 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347255 PEPMASS=179.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 43.0235 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347255 SCANS=25716 59.0103 47.0 62.955601 41.0 66.810501 35.0 68.991699 43.0 70.654503 39.0 72.094803 43.0 76.933998 45.0 92.9907 202.0 103.914703 395.0 104.9226 78.0 108.040298 51.0 115.707802 48.0 123.940201 56.0 129.745102 44.0 135.038605 53.0 136.034195 303.0 136.070206 999.0 144.865204 91.0 150.805405 37.0 158.981094 52.0 160.561493 42.0 170.721497 40.0 178.987396 160.0 179.064697 53.0 179.099304 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347256 PEPMASS=851.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 688.2813 Da; putative annotation: N/A; putative formula: C50H42O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347256 SCANS=25717 59.012798 850.0 61.5439 180.0 70.369698 171.0 73.028603 387.0 85.028603 264.0 101.023697 689.0 103.039803 199.0 105.170403 197.0 127.039101 490.0 145.050095 769.0 163.061096 357.0 196.1633 193.0 217.593094 726.0 217.619705 999.0 274.174805 190.0 303.149414 257.0 303.183014 212.0 438.834991 232.0 459.137787 205.0 525.888916 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347257 PEPMASS=659.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 496.2172 Da; putative annotation: N/A; putative formula: C22H32N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T3_neg_1:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347257 SCANS=25718 59.012798 591.0 62.688301 146.0 63.632801 154.0 71.012901 266.0 73.028503 809.0 75.887398 155.0 83.2061 133.0 85.028603 300.0 97.546997 155.0 101.0233 999.0 106.738701 167.0 127.039398 426.0 133.113495 157.0 136.218094 145.0 145.050003 527.0 174.400208 162.0 223.233002 187.0 391.463104 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347258 PEPMASS=269.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 76.0327 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347258 SCANS=25719 57.034302 148.0 59.0135 441.0 62.846401 132.0 71.013802 240.0 75.008499 168.0 78.2584 138.0 85.029198 257.0 89.0242 336.0 93.034103 557.0 113.024498 252.0 149.333603 272.0 149.344193 271.0 172.885895 999.0 200.880905 657.0 269.212097 800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347259 PEPMASS=691.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 188.0991 Da; putative annotation: N/A; putative formula: C16H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347259 SCANS=25720 57.033401 107.0 59.012798 355.0 61.987301 45.0 71.012802 884.0 72.016296 44.0 72.992104 315.0 73.028503 62.0 75.007698 276.0 78.917801 55.0 80.915703 65.0 80.964203 191.0 81.033501 53.0 85.028503 705.0 87.007698 311.0 89.0233 152.0 94.979599 66.0 95.012901 64.0 97.064903 54.0 99.007599 110.0 101.023399 47.0 111.080597 156.0 113.023399 999.0 114.026604 116.0 116.355598 44.0 116.927399 104.0 125.023399 52.0 125.096298 176.0 134.975098 48.0 147.0289 82.0 155.107101 89.0 164.985107 106.0 171.102005 169.0 173.081497 224.0 175.024307 53.0 187.097305 200.0 188.100601 47.0 201.1129 62.0 217.107803 54.0 225.007599 224.0 253.093002 51.0 255.233002 526.0 256.236511 99.0 299.044403 246.0 303.508911 65.0 555.285217 833.0 556.289673 258.0 689.468872 111.0 690.480713 410.0 691.424927 69.0 691.484314 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347260 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF67_NEG:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347260 SCANS=25721 53.9865 140.0 56.360001 148.0 56.4795 148.0 59.345299 145.0 59.876202 150.0 59.898102 142.0 61.953499 154.0 62.001301 187.0 71.013199 528.0 73.642998 141.0 74.153198 155.0 85.0289 206.0 87.817398 143.0 89.023804 293.0 101.023804 184.0 128.616898 156.0 139.4673 171.0 149.911194 185.0 163.060898 999.0 163.116302 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347261 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 288.1366 Da; putative annotation: N/A; putative formula: C10H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347261 SCANS=25722 57.033699 255.0 59.012798 996.0 71.012802 443.0 72.992203 846.0 73.028603 662.0 75.007896 493.0 81.033997 295.0 85.028503 514.0 87.008003 489.0 87.044098 357.0 95.048897 252.0 97.028503 356.0 99.044197 463.0 101.023399 449.0 109.028702 301.0 110.023201 216.0 111.0075 240.0 111.080902 523.0 112.984802 343.0 113.0233 352.0 115.039299 308.0 116.927902 310.0 122.789902 218.0 123.044197 490.0 125.023697 335.0 125.060097 358.0 127.039299 317.0 131.034393 236.0 135.080994 231.0 138.054993 241.0 139.039505 299.0 139.076096 599.0 141.054398 250.0 151.076797 253.0 153.054306 388.0 160.841705 371.0 161.059799 242.0 165.090698 252.0 175.076401 308.0 177.055099 217.0 177.092697 253.0 179.070602 283.0 199.113602 300.0 207.064606 224.0 215.071701 276.0 222.056198 744.0 285.12439 230.0 287.130188 238.0 464.801788 224.0 483.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347262 PEPMASS=987.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 808.3665 Da; putative annotation: N/A; putative formula: C57H48N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347262 SCANS=25723 71.012802 368.0 73.028297 164.0 83.456001 133.0 85.766701 121.0 89.0233 387.0 101.023399 863.0 111.1241 123.0 113.023399 500.0 119.033897 289.0 120.446701 148.0 149.981201 154.0 161.044495 203.0 221.066696 132.0 240.059402 138.0 303.493195 362.0 303.516113 271.0 306.762787 135.0 352.73761 142.0 399.515411 138.0 600.176514 158.0 625.323303 171.0 726.642029 177.0 827.803284 160.0 951.445312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347263 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 43.4282 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347263 SCANS=25724 59.013901 138.0 71.013199 85.0 89.0252 191.0 92.928802 108.0 94.925598 78.0 96.967697 144.0 101.029297 166.0 102.9562 73.0 112.987099 79.0 116.0476 79.0 117.019997 76.0 119.036003 281.0 124.007698 120.0 127.052002 178.0 128.0336 85.0 131.041901 76.0 138.023895 127.0 143.046707 113.0 144.067398 729.0 145.062805 435.0 145.099701 99.0 146.080597 129.0 149.045502 286.0 151.007202 357.0 163.0625 77.0 171.042099 85.0 173.058105 83.0 174.003601 85.0 176.907104 75.0 179.057205 324.0 181.072403 999.0 182.077194 113.0 186.049606 80.0 191.065308 89.0 194.991592 171.0 202.025803 163.0 202.119598 123.0 204.023697 76.0 209.068695 266.0 210.999298 79.0 211.028397 129.0 211.083298 73.0 212.024902 136.0 212.056503 107.0 213.002502 136.0 215.032303 266.0 217.048798 535.0 218.051193 102.0 219.051407 162.0 223.045197 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347264 PEPMASS=332.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 183.0523 Da; putative annotation: N/A; putative formula: C2H10N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347264 SCANS=25725 59.013802 197.0 69.0336 213.0 85.029701 590.0 87.005096 418.0 87.013 478.0 94.027702 373.0 112.0383 542.0 121.031097 423.0 125.025803 430.0 131.033005 660.0 149.048096 782.0 154.051697 477.0 169.020599 999.0 182.089905 518.0 188.006393 176.0 244.059097 800.0 244.101807 600.0 272.072815 211.0 290.093689 654.0 332.060211 933.0 332.102386 233.0 332.118195 350.0 332.140686 233.0 332.162506 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347265 PEPMASS=475.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 161.9433 Da; putative annotation: N/A; putative formula: C4H2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:10673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347265 SCANS=25726 56.6068 41.0 59.013199 82.0 71.013298 49.0 85.029297 58.0 89.486504 39.0 91.914001 88.0 93.201202 49.0 95.049301 44.0 109.029701 53.0 113.024597 83.0 114.942902 55.0 121.029503 387.0 122.032799 54.0 125.024399 84.0 126.533997 50.0 135.045105 74.0 140.450699 53.0 151.003601 77.0 167.860992 50.0 169.014297 148.0 178.998505 65.0 191.107697 490.0 201.055695 52.0 201.400803 45.0 255.030106 198.0 255.994003 54.0 276.211212 52.0 278.891907 58.0 284.032288 430.0 285.037598 100.0 299.056 308.0 300.060303 92.0 301.0354 250.0 313.144501 999.0 314.147614 269.0 315.160706 216.0 323.23291 57.0 325.108002 103.0 431.096985 82.0 438.15271 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347266 PEPMASS=585.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 226.0844 Da; putative annotation: N/A; putative formula: C11H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060102:scan:5005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347266 SCANS=25727 165.047897 37.0 195.017197 329.0 196.0186 20.0 339.040985 12.0 344.019501 28.0 345.220001 21.0 356.252808 73.0 357.16449 16.0 359.153015 925.0 360.205994 133.0 371.149506 999.0 372.200897 154.0 375.191193 15.0 389.185394 17.0 423.3508 10.0 499.114105 17.0 500.204987 11.0 508.014801 12.0 509.111511 11.0 510.36441 16.0 537.133179 216.0 538.220886 52.0 539.126221 63.0 547.969727 13.0 552.201111 31.0 555.213684 32.0 556.164185 11.0 560.882324 10.0 566.088623 20.0 567.223022 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347267 PEPMASS=305.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 76.0029 Da; putative annotation: N/A; putative formula: C4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_30:scan:27261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347267 SCANS=25728 118.569504 78.0 146.350998 195.0 175.0448 999.0 175.996399 484.0 184.905304 531.0 229.023804 648.0 240.899399 86.0 243.042404 757.0 243.982193 804.0 244.275208 219.0 247.044601 78.0 261.049011 554.0 305.040588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347268 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 204.1155 Da; putative annotation: N/A; putative formula: C6H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347268 SCANS=25729 57.033401 563.0 59.012798 999.0 71.012604 118.0 72.992302 364.0 73.028397 332.0 85.028297 364.0 85.064903 147.0 87.0075 458.0 87.0439 218.0 95.049103 173.0 99.044197 242.0 107.049004 138.0 111.0439 224.0 112.036201 147.0 113.023697 312.0 115.039001 167.0 121.064499 194.0 125.024399 171.0 125.0597 242.0 127.037003 146.0 137.057999 173.0 139.074402 150.0 149.0616 168.0 149.095596 183.0 153.629395 143.0 177.092102 263.0 203.105804 271.0 272.225494 134.0 283.468109 137.0 351.141693 148.0 359.134186 137.0 395.167511 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347269 PEPMASS=247.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 88.0504 Da; putative annotation: N/A; putative formula: H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ga.ve._1-A,3_01_16795:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347269 SCANS=25730 62.482899 88.0 70.737801 117.0 86.774002 57.0 126.077103 85.0 129.054504 108.0 130.060593 117.0 143.052307 111.0 146.955307 77.0 158.045105 117.0 159.048004 891.0 176.894699 91.0 193.292206 57.0 207.262405 57.0 211.079407 515.0 212.082504 83.0 244.909195 68.0 245.076508 151.0 245.376602 74.0 246.084305 117.0 247.022202 105.0 247.096298 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347270 PEPMASS=231.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 97.976 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347270 SCANS=25731 56.134201 13.0 59.232601 13.0 61.8204 13.0 62.9137 13.0 71.012802 66.0 72.991997 66.0 74.873901 13.0 78.958099 703.0 88.987 28.0 89.023499 19.0 96.968597 680.0 103.951797 13.0 109.771599 14.0 114.018402 17.0 115.002701 154.0 115.016403 12.0 115.019798 137.0 122.905602 48.0 133.013199 999.0 133.024506 51.0 133.029999 21.0 134.260803 13.0 140.916397 81.0 141.015396 23.0 144.228699 11.0 158.943604 14.0 162.514694 14.0 212.953903 27.0 216.138702 16.0 230.676407 16.0 230.854507 33.0 231.027206 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347271 PEPMASS=662.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 159.2541 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097165_n:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347271 SCANS=25732 56.970402 204.0 59.012402 999.0 60.425999 216.0 69.791298 183.0 71.012398 359.0 78.868103 217.0 78.997704 225.0 89.023102 653.0 89.1381 220.0 93.309303 224.0 96.8825 218.0 101.023102 494.0 108.274803 225.0 116.533302 238.0 119.033096 442.0 121.183701 240.0 125.095802 752.0 158.256302 245.0 159.004593 232.0 201.112198 291.0 238.656601 253.0 245.645599 275.0 339.2005 404.0 340.2034 302.0 341.201996 386.0 342.200989 404.0 411.406494 277.0 501.76889 281.0 616.406677 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347272 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 268.0943 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347272 SCANS=25733 57.034 60.0 59.013302 64.0 59.7673 10.0 68.594398 12.0 71.013397 717.0 72.992699 242.0 85.029404 80.0 87.008499 167.0 92.070999 16.0 96.992897 18.0 101.024399 60.0 109.029602 116.0 115.003799 160.0 116.455299 12.0 119.050598 38.0 129.019394 762.0 133.029907 25.0 147.029999 999.0 151.003601 17.0 155.639496 14.0 161.024506 119.0 179.375702 13.0 231.9133 13.0 271.061188 29.0 299.743713 13.0 323.075104 16.0 358.961304 15.0 391.204102 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347273 PEPMASS=177.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347273 SCANS=25734 54.214401 153.0 55.566299 131.0 57.033199 556.0 59.0126 869.0 59.351398 133.0 69.033302 253.0 69.288597 393.0 69.292702 398.0 71.012497 438.0 72.991798 359.0 75.007401 683.0 75.636497 124.0 78.957703 370.0 85.028099 387.0 87.0075 999.0 87.043701 319.0 89.023003 209.0 96.779602 321.0 97.064301 184.0 99.0075 473.0 101.023102 638.0 105.033096 249.0 114.661598 128.0 115.038696 571.0 117.017799 594.0 129.246399 147.0 133.028 508.0 149.697403 141.0 159.028595 375.0 159.065704 195.0 177.018402 374.0 177.039307 877.0 177.075897 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347274 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 116.0996 Da; putative annotation: N/A; putative formula: C10H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_080:scan:3615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347274 SCANS=25735 57.033501 605.0 59.012901 999.0 71.012398 171.0 71.049202 325.0 72.992203 412.0 73.028297 556.0 83.0494 281.0 85.0289 236.0 87.007202 786.0 87.044403 213.0 96.959099 237.0 97.0653 265.0 99.044296 216.0 109.064796 303.0 111.044098 194.0 111.0802 245.0 123.080902 208.0 125.0961 244.0 126.905098 215.0 133.099701 200.0 149.094498 222.0 160.151306 176.0 163.111206 199.0 177.127808 201.0 203.143997 200.0 205.157806 233.0 229.160904 204.0 247.168594 215.0 265.177887 311.0 291.200409 319.0 353.167786 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347275 PEPMASS=947.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 768.4038 Da; putative annotation: 20-Oxopregn-16-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->4)-[.beta.-D-glucopyranosyl-(1->2)]-.beta.-D-glucopyranoside; putative formula: C39H60O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347275 SCANS=25736 71.013603 28.0 85.030602 29.0 87.008102 14.0 89.026802 55.0 99.008698 23.0 99.0457 75.0 101.023598 221.0 111.006203 19.0 113.023903 164.0 119.034401 129.0 125.023499 128.0 131.037201 45.0 141.014496 23.0 143.034302 45.0 145.052094 14.0 158.589996 13.0 159.031296 42.0 161.044907 392.0 179.056793 278.0 185.047104 13.0 185.114502 15.0 203.054001 37.0 221.067001 201.0 233.063995 37.0 245.073898 26.0 263.077606 108.0 281.086304 42.0 305.083008 15.0 323.111206 40.0 341.105713 16.0 383.111908 31.0 407.143188 20.0 415.280792 28.0 425.12851 63.0 485.149597 21.0 504.2052 14.0 577.333923 18.0 597.878479 13.0 639.333191 22.0 668.344971 16.0 739.393616 189.0 740.40271 31.0 800.476807 14.0 802.392029 14.0 899.824829 13.0 901.304993 19.0 901.445312 999.0 902.452271 299.0 903.461975 20.0 911.491028 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347276 PEPMASS=1153.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 974.5345 Da; putative annotation: N/A; putative formula: C64H70N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_BG2_01_3280:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347276 SCANS=25737 71.447701 18.0 83.016197 28.0 89.026901 41.0 101.026497 84.0 113.023399 243.0 119.035004 205.0 125.033096 41.0 127.001404 15.0 130.018097 27.0 131.034103 146.0 143.030106 81.0 159.030899 59.0 161.045807 426.0 179.054199 205.0 179.153107 15.0 197.9944 21.0 221.068298 181.0 341.104401 48.0 348.045105 30.0 375.254486 21.0 448.970398 49.0 459.3909 46.0 503.071014 37.0 513.091492 34.0 551.064087 28.0 621.443115 38.0 698.40448 49.0 765.460693 28.0 783.475586 77.0 927.561279 34.0 944.519104 16.0 945.529297 87.0 946.544189 21.0 1106.028809 20.0 1107.600586 999.0 1107.827271 27.0 1107.892212 14.0 1108.609131 507.0 1109.599609 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347277 PEPMASS=235.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347277 SCANS=25738 50.183601 28.0 51.6703 29.0 59.012501 280.0 67.745697 24.0 70.2789 33.0 70.282303 64.0 71.012497 172.0 72.991798 125.0 73.028099 66.0 75.007401 106.0 78.957703 164.0 79.017502 30.0 79.956001 391.0 80.959099 51.0 80.963799 999.0 80.967598 24.0 83.012299 54.0 85.028 145.0 87.007301 51.0 97.028 45.0 97.047203 27.0 99.0075 67.0 101.023102 151.0 105.017899 105.0 113.023003 98.0 156.151703 27.0 191.037903 26.0 205.512299 29.0 216.910294 189.0 234.915298 90.0 234.991104 56.0 235.026398 578.0 235.044907 79.0 235.082306 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347278 PEPMASS=358.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 176.1566 Da; putative annotation: N/A; putative formula: C13H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3D_neg:scan:4054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347278 SCANS=25739 53.275101 18.0 58.028599 48.0 72.008003 33.0 79.9384 30.0 85.086197 18.0 89.785004 19.0 91.054298 110.0 92.9944 30.0 95.990501 21.0 112.984497 41.0 137.059494 34.0 147.044205 299.0 148.046997 26.0 153.030701 20.0 163.038803 66.0 164.070801 999.0 164.083496 18.0 165.074203 84.0 181.049896 102.0 209.833298 19.0 210.185196 47.0 217.436798 154.0 222.184998 64.0 251.782104 21.0 254.985306 147.0 268.977295 20.0 290.985413 54.0 292.985992 38.0 293.214386 24.0 298.225494 99.0 298.992188 24.0 300.989105 23.0 315.161499 25.0 318.980286 38.0 338.986206 37.0 340.236206 456.0 340.983307 81.0 341.239197 44.0 358.239899 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347279 PEPMASS=304.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 111.0336 Da; putative annotation: N/A; putative formula: C4H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347279 SCANS=25740 59.012798 555.0 71.012901 640.0 72.992104 999.0 73.028397 234.0 75.007797 221.0 79.956299 395.0 80.964104 581.0 85.028503 408.0 87.007698 719.0 89.023399 292.0 97.028397 345.0 99.007599 293.0 99.044197 210.0 99.924797 279.0 100.039299 296.0 101.023399 314.0 103.919197 885.0 110.023697 277.0 111.044098 350.0 113.023399 317.0 115.919701 234.0 116.927498 215.0 123.044197 284.0 124.039299 370.0 126.054901 218.0 127.039101 209.0 129.018204 280.0 138.055206 214.0 139.0392 285.0 145.013397 249.0 146.960205 230.0 166.050201 215.0 168.065994 526.0 174.955399 659.0 180.065903 238.0 184.060898 424.0 208.061096 398.0 215.082001 561.0 217.098099 221.0 218.081406 250.0 226.071793 381.0 235.926102 604.0 240.087799 226.0 259.108704 277.0 261.019592 312.0 261.088196 309.0 261.123993 307.0 303.053986 226.0 303.071686 515.0 303.096985 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347280 PEPMASS=707.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 204.0662 Da; putative annotation: N/A; putative formula: C7H13N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347280 SCANS=25741 57.068001 319.0 69.1689 391.0 71.012703 635.0 72.410896 356.0 77.469803 378.0 78.713402 426.0 89.023399 999.0 101.024002 466.0 103.541199 374.0 113.023102 766.0 114.821602 521.0 120.304497 413.0 139.555206 413.0 146.617599 366.0 149.044403 541.0 162.419998 465.0 199.3302 429.0 221.066299 650.0 326.094696 443.0 329.175415 384.0 337.856201 384.0 382.057709 418.0 409.627197 377.0 426.041595 439.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347281 PEPMASS=383.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347281 SCANS=25742 53.667301 190.0 58.665298 190.0 59.014099 999.0 71.014198 625.0 72.994003 205.0 88.744202 215.0 96.0681 211.0 101.024696 305.0 161.0457 521.0 178.473907 244.0 185.955994 208.0 200.970596 256.0 216.610504 235.0 218.625107 238.0 233.040802 290.0 323.054901 651.0 381.073914 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347282 PEPMASS=501.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 308.1114 Da; putative annotation: N/A; putative formula: C13H24O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347282 SCANS=25743 59.0131 235.0 71.012802 320.0 72.992203 290.0 75.007896 446.0 85.028801 377.0 87.007797 486.0 96.959396 341.0 101.023499 181.0 113.023804 321.0 131.065002 209.0 145.047806 215.0 193.071106 999.0 214.713806 200.0 225.617004 260.0 244.552994 184.0 419.734009 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347283 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 70.0418 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347283 SCANS=25744 51.565498 38.0 57.0336 82.0 59.012901 236.0 67.776497 37.0 69.0336 67.0 71.012901 133.0 72.992302 114.0 73.028702 184.0 75.007896 270.0 76.772797 36.0 81.033302 35.0 83.049103 53.0 85.028397 99.0 87.008102 75.0 87.043999 215.0 95.049103 64.0 97.028503 239.0 98.467697 35.0 99.044296 135.0 99.366501 34.0 101.023201 90.0 101.183998 34.0 109.064796 46.0 111.044701 54.0 113.023499 53.0 113.059898 71.0 115.039001 223.0 125.024002 64.0 125.059898 124.0 127.039497 69.0 129.055099 62.0 134.0466 50.0 135.050003 39.0 138.522293 40.0 139.039597 35.0 141.055695 35.0 169.953293 38.0 175.162201 41.0 215.091904 163.0 225.651199 85.0 233.066406 137.0 233.102493 999.0 233.121597 53.0 233.153702 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347284 PEPMASS=201.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,4-Dimethyl-L-glutamic acid (delta mass: 27.0101 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347284 SCANS=25745 82.064301 15.0 83.0485 13.0 87.006897 13.0 87.043503 23.0 113.059196 63.0 130.0858 999.0 139.038696 11.0 139.086395 19.0 139.111298 57.0 141.981293 23.0 155.081406 30.0 156.065308 417.0 157.096893 441.0 158.080795 21.0 201.011993 36.0 201.087402 263.0 201.111893 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347285 PEPMASS=482.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 321.0846 Da; putative annotation: N/A; putative formula: C15H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347285 SCANS=25746 71.012604 614.0 72.991699 216.0 83.012497 81.0 84.020401 130.0 85.028297 999.0 87.0075 86.0 87.923897 45.0 89.023201 681.0 96.9589 346.0 99.007401 110.0 99.924599 573.0 101.023201 561.0 101.9235 130.0 102.922096 49.0 102.931297 116.0 103.918999 505.0 104.926697 125.0 111.007401 89.0 113.023399 237.0 115.919403 164.0 116.927299 119.0 119.033699 80.0 125.023201 121.0 129.017899 97.0 131.0336 195.0 132.921799 168.0 141.934998 80.0 143.033798 48.0 146.937393 97.0 147.028503 111.0 149.044205 185.0 158.937302 96.0 161.044907 280.0 163.039001 114.0 191.019806 184.0 191.055405 81.0 193.050507 173.0 209.029999 442.0 250.9422 139.0 260.99231 47.0 290.075989 113.0 305.161713 149.0 339.053497 122.0 347.032806 197.0 400.058289 98.0 401.065704 120.0 418.067688 100.0 419.075806 116.0 437.203308 108.0 454.093597 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347286 PEPMASS=701.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 540.3687 Da; putative annotation: N/A; putative formula: C32H52N4O-1S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347286 SCANS=25747 59.012798 999.0 68.599602 117.0 71.012901 614.0 73.028397 195.0 74.473999 129.0 74.783096 141.0 74.785896 126.0 85.028503 155.0 87.007797 168.0 89.023499 545.0 91.942596 222.0 94.076202 135.0 101.023499 563.0 113.023598 276.0 116.3647 164.0 125.023697 171.0 125.096298 824.0 132.718796 114.0 141.283005 114.0 143.034302 212.0 187.097198 436.0 209.509903 403.0 213.753296 147.0 221.219894 122.0 226.092102 134.0 235.082001 207.0 255.233093 975.0 256.236511 321.0 267.700409 137.0 282.847992 121.0 295.228607 342.0 296.232788 142.0 303.503815 206.0 397.13681 660.0 397.160797 138.0 398.139587 350.0 403.753998 151.0 415.147888 134.0 492.821991 111.0 515.907288 151.0 556.096008 132.0 697.294617 172.0 701.409302 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347287 PEPMASS=261.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 45.9916 Da; putative annotation: N/A; putative formula: CH2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P22:scan:33717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347287 SCANS=25748 116.069801 365.0 125.430603 47.0 155.078903 615.0 171.0784 294.0 171.080505 999.0 215.072998 232.0 244.042892 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347288 PEPMASS=989.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 648.3786 Da; putative annotation: N/A; putative formula: C39H48N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G7_BG7_01_3285:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347288 SCANS=25749 89.024002 13.0 101.026001 32.0 113.023804 48.0 119.034203 37.0 125.024803 28.0 131.0354 86.0 143.034805 24.0 161.045303 26.0 179.056107 104.0 221.069504 74.0 263.076996 24.0 323.101013 247.0 324.110291 12.0 619.384827 999.0 620.389526 176.0 943.496277 81.0 944.505676 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347289 PEPMASS=437.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 244.1831 Da; putative annotation: N/A; putative formula: C10H24N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ160_neg_1:scan:3481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347289 SCANS=25750 53.215099 107.0 57.033501 270.0 59.012699 511.0 65.7826 111.0 71.012497 167.0 72.991898 177.0 73.028397 160.0 75.0075 185.0 78.917801 151.0 79.956001 156.0 80.915703 137.0 80.964203 201.0 83.048897 128.0 85.028099 421.0 87.007401 236.0 96.959 360.0 97.064697 126.0 99.008003 174.0 102.723 116.0 103.002502 147.0 109.064903 116.0 111.079803 136.0 113.023399 750.0 115.039001 148.0 117.0177 206.0 126.903702 438.0 131.149902 116.0 147.119507 152.0 155.510193 124.0 219.138794 316.0 219.4216 747.0 219.840805 108.0 227.2948 111.0 261.184906 293.0 287.200714 137.0 303.145111 234.0 303.181 114.0 331.228485 166.0 349.201691 149.0 393.232513 263.0 402.826385 138.0 418.962494 169.0 437.222412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347290 PEPMASS=534.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 175.0478 Da; putative annotation: N/A; putative formula: C6H9NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_E9:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347290 SCANS=25751 57.173401 139.0 58.670898 115.0 59.013199 257.0 62.689301 130.0 69.842903 135.0 71.0131 237.0 85.8255 133.0 86.849701 130.0 89.0242 342.0 105.668701 142.0 108.107101 140.0 145.424301 132.0 205.367599 159.0 268.206604 163.0 327.124512 403.0 344.127106 236.0 359.150696 999.0 491.191895 983.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347291 PEPMASS=567.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 222.0734 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347291 SCANS=25752 50.7966 22.0 51.4575 27.0 56.9473 26.0 57.0331 58.0 59.012402 295.0 66.336304 31.0 66.941803 30.0 67.827904 28.0 71.012299 218.0 73.028 72.0 77.867996 30.0 78.957397 31.0 83.012299 39.0 85.027802 48.0 89.022903 181.0 93.063004 34.0 99.0075 49.0 100.014702 34.0 101.023003 196.0 113.023102 96.0 119.033897 68.0 121.028297 150.0 133.106903 32.0 149.059601 39.0 161.0439 39.0 166.026794 43.0 167.070099 71.0 181.050003 62.0 197.0448 53.0 199.133804 38.0 225.075607 53.0 235.032593 37.0 243.123993 143.0 273.319794 39.0 326.116486 38.0 330.113403 67.0 342.111389 41.0 344.125885 71.0 345.134613 999.0 357.132996 211.0 359.150696 247.0 374.138611 60.0 389.163788 41.0 404.146088 54.0 405.148895 49.0 486.125702 41.0 521.205994 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347292 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347292 SCANS=25753 57.033501 469.0 59.012798 894.0 71.012802 289.0 72.991997 252.0 73.028297 394.0 75.007599 315.0 78.958 523.0 83.049301 120.0 85.028503 178.0 87.007698 999.0 87.043701 150.0 89.023201 189.0 95.049202 142.0 97.028 97.0 97.064796 252.0 99.043999 284.0 101.0233 129.0 109.065102 98.0 111.0075 123.0 111.044098 271.0 111.080101 106.0 113.023499 239.0 113.0597 266.0 116.927498 128.0 118.898399 112.0 123.080803 147.0 125.060402 123.0 127.038597 136.0 134.893707 113.0 137.059799 132.0 139.076096 169.0 139.112106 146.0 143.070206 125.0 145.049103 146.0 155.070602 118.0 155.106705 108.0 160.841797 112.0 165.090897 148.0 167.070404 126.0 181.086105 107.0 183.102798 133.0 197.1185 109.0 199.096802 216.0 224.644608 151.0 241.144104 113.0 243.087097 192.0 243.122406 129.0 303.1073 628.0 303.145905 550.0 303.182098 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347293 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347293 SCANS=25754 53.5611 29.0 57.0331 68.0 59.012501 284.0 71.012398 180.0 74.0233 55.0 75.007301 62.0 79.955704 43.0 83.048698 44.0 85.027901 344.0 87.007103 93.0 89.022903 76.0 89.079498 31.0 93.612198 34.0 95.012398 90.0 99.007401 103.0 100.002502 999.0 101.005798 349.0 113.023003 453.0 134.035904 230.0 135.039307 395.0 149.059601 440.0 150.063004 994.0 155.034103 314.0 176.042801 145.0 193.146606 38.0 216.921402 106.0 236.069107 53.0 251.054092 86.0 251.072906 100.0 251.093201 158.0 282.102295 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347294 PEPMASS=362.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 169.0464 Da; putative annotation: N/A; putative formula: C2H3N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El15644_21:scan:6037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347294 SCANS=25755 71.012901 51.0 88.039299 45.0 95.023804 21.0 96.008003 338.0 110.023399 25.0 111.018997 28.0 113.0345 592.0 113.043602 21.0 114.018402 189.0 114.038498 27.0 115.002602 287.0 123.055702 37.0 130.0616 25.0 131.021606 20.0 131.033798 36.0 131.045197 999.0 131.062302 23.0 131.074493 19.0 132.029404 221.0 132.048401 26.0 141.065598 41.0 145.060593 56.0 154.014206 29.0 154.061203 28.0 165.038101 26.0 167.045105 46.0 168.029205 236.0 185.056396 55.0 193.026001 21.0 195.049896 69.0 198.040802 19.0 204.086899 20.0 210.051804 72.0 211.034393 19.0 212.019302 348.0 218.621704 24.0 227.075699 26.0 228.061905 229.0 229.046204 62.0 233.104004 21.0 281.11441 37.0 282.066895 28.0 317.164093 21.0 326.060699 149.0 327.064606 23.0 343.090088 44.0 344.071411 260.0 361.172211 19.0 362.085205 22.0 362.186707 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347295 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,7-Dihydroxy-2,6,8-trimethylchromone"" (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run178:scan:3411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347295 SCANS=25756 59.0131 35.0 119.0504 13.0 120.996498 16.0 133.065796 44.0 147.045303 14.0 149.097198 596.0 159.045303 12.0 173.061005 41.0 175.076401 623.0 193.086899 160.0 219.066193 999.0 236.972397 15.0 237.077103 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347296 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 64.4494 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S013:scan:10374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347296 SCANS=25757 108.019501 197.0 108.029602 39.0 108.048203 79.0 109.023697 79.0 109.028999 66.0 122.0373 84.0 124.007797 212.0 151.040604 999.0 152.043106 93.0 174.0392 100.0 194.085999 35.0 197.122894 36.0 229.102295 153.0 230.995193 593.0 231.100693 39.0 231.997604 57.0 232.026199 77.0 232.040207 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347297 PEPMASS=725.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 500.1494 Da; putative annotation: N/A; putative formula: C22H28O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8469:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347297 SCANS=25758 70.636703 27.0 72.103203 25.0 85.081902 22.0 93.463799 15.0 101.024803 379.0 105.038399 15.0 107.926804 21.0 111.0448 15.0 122.978897 68.0 123.045403 704.0 124.102997 17.0 131.0504 27.0 132.019897 35.0 134.036407 336.0 147.044998 105.0 149.017502 34.0 149.058807 57.0 160.016205 538.0 167.026901 34.0 175.040802 940.0 177.3116 13.0 183.043594 15.0 193.0513 860.0 202.026596 15.0 205.054993 25.0 207.062607 220.0 208.073898 15.0 211.057205 26.0 225.076996 739.0 226.075302 14.0 235.064102 77.0 265.075409 22.0 295.105194 76.0 337.092987 31.0 355.107513 32.0 367.095093 16.0 397.106903 151.0 401.117889 18.0 427.126404 15.0 430.020386 22.0 439.13089 53.0 499.147614 246.0 517.606018 14.0 549.191284 13.0 569.150085 13.0 649.216003 90.0 665.214417 38.0 693.201294 89.0 710.282227 28.0 725.232483 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347298 PEPMASS=200.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylquinolin-2-ol (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347298 SCANS=25759 116.051804 246.0 130.070496 999.0 157.052002 143.0 158.058395 287.0 172.073105 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347299 PEPMASS=1300.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1121.7201 Da; putative annotation: N/A; putative formula: C63H91N15O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:5818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347299 SCANS=25760 81.586197 141.0 89.023499 246.0 98.194702 153.0 100.039703 180.0 101.023399 453.0 113.023804 999.0 119.034302 261.0 134.993607 168.0 135.097198 139.0 143.033401 177.0 152.270996 144.0 161.044693 357.0 177.949203 168.0 179.055603 161.0 305.02771 543.0 305.069885 302.0 458.757812 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347300 PEPMASS=502.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cephalexin (delta mass: 156.0448 Da; putative annotation: N/A; putative formula: C6H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:4381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347300 SCANS=25761 51.001099 44.0 51.5653 48.0 64.001099 43.0 67.478699 42.0 125.814796 47.0 145.316193 45.0 162.894501 229.0 302.093506 110.0 345.079895 403.0 346.083496 999.0 348.025787 48.0 370.089294 57.0 370.155914 132.0 372.097992 61.0 389.073212 145.0 390.0737 515.0 413.139709 248.0 414.146393 888.0 435.184296 132.0 458.137787 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347301 PEPMASS=803.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 342.0958 Da; putative annotation: N/A; putative formula: C8H18N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098430_n:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347301 SCANS=25762 50.202202 129.0 56.777599 121.0 59.012299 132.0 59.789299 144.0 71.012001 127.0 95.048798 268.0 121.064301 242.0 122.481796 166.0 193.694397 163.0 197.044006 999.0 299.13681 159.0 299.165314 804.0 332.314911 156.0 341.087708 774.0 641.260803 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347302 PEPMASS=243.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 82.0054 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096887_n:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347302 SCANS=25763 59.012402 179.0 69.032997 218.0 71.012299 324.0 72.9916 226.0 78.957703 130.0 81.033096 193.0 83.012398 139.0 83.048698 245.0 93.033203 153.0 95.012497 256.0 95.048599 221.0 96.958603 165.0 97.028 315.0 99.007301 263.0 99.043701 183.0 101.022903 166.0 109.028099 327.0 109.064301 197.0 110.0233 535.0 111.007301 139.0 111.0438 456.0 111.080299 163.0 113.022797 215.0 115.002403 124.0 117.018097 177.0 125.023201 252.0 125.059502 199.0 127.038902 146.0 127.050102 352.0 128.034103 181.0 137.023407 368.0 137.059402 516.0 139.039307 271.0 153.018097 181.0 153.054398 159.0 155.033997 310.0 155.070206 220.0 167.033905 145.0 169.049896 130.0 171.029205 214.0 181.013702 179.0 181.049805 344.0 183.029404 105.0 199.023605 155.0 199.060898 263.0 200.056 133.0 225.004898 120.0 225.040894 261.0 243.014603 464.0 243.049896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347303 PEPMASS=489.571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 180.593 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:3209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347303 SCANS=25764 78.958801 328.0 96.0075 40.0 96.969002 152.0 113.034401 11.0 127.052696 35.0 128.035004 169.0 134.035004 36.0 134.048004 999.0 158.923706 214.0 174.9823 75.0 176.931107 82.0 185.056305 63.0 192.988205 93.0 211.001297 403.0 256.091492 148.0 257.133209 49.0 272.964905 51.0 290.971802 219.0 310.027191 36.0 322.052612 55.0 328.043701 252.0 346.049896 57.0 346.066895 19.0 402.014008 124.0 408.004211 21.0 434.052307 64.0 471.174103 67.0 472.175598 134.0 489.187714 137.0 489.572205 285.0 489.692688 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347304 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,5-ANHYDRO-GLUCITOL"" (delta mass: 198.0295 Da; putative annotation: N/A; putative formula: C5H11O6P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:99 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347304 SCANS=25765 57.567699 82.0 59.012501 239.0 63.771099 78.0 69.033401 137.0 70.871002 155.0 71.012604 180.0 78.957703 195.0 83.012604 95.0 85.028198 83.0 88.039101 92.0 96.908501 80.0 96.959 247.0 96.9683 98.0 99.007599 224.0 101.023102 212.0 139.002594 85.0 155.082199 92.0 163.037994 79.0 163.059692 244.0 204.6465 76.0 271.094391 142.0 332.609589 84.0 361.04361 291.0 361.087799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347305 PEPMASS=949.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 690.5117 Da; putative annotation: N/A; putative formula: C38H76O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2co_neg:scan:10808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347305 SCANS=25766 66.670502 77.0 68.146004 56.0 77.348297 63.0 78.958099 180.0 92.220901 466.0 96.959099 999.0 110.114799 66.0 117.127502 63.0 121.920097 65.0 131.022705 67.0 152.994598 223.0 165.130905 69.0 203.610306 75.0 222.952499 75.0 222.999496 174.0 241.010498 607.0 250.567596 73.0 255.231506 201.0 256.128204 76.0 269.245697 380.0 297.035095 98.0 297.27829 789.0 433.269806 283.0 468.470306 84.0 595.321594 264.0 821.910828 86.0 851.558289 253.0 865.572021 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347306 PEPMASS=471.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 104.0561 Da; putative annotation: N/A; putative formula: C3H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:3183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347306 SCANS=25767 50.228298 57.0 55.574799 72.0 56.9067 67.0 59.0121 428.0 63.857101 63.0 69.684196 63.0 71.0121 999.0 73.027603 106.0 83.0121 72.0 85.027802 163.0 87.006897 91.0 89.022697 183.0 101.0224 344.0 113.022598 127.0 128.185394 74.0 161.043793 168.0 199.121902 84.0 235.081802 321.0 311.4263 90.0 367.123993 898.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347307 PEPMASS=329.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 166.0037 Da; putative annotation: N/A; putative formula: C5H11PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347307 SCANS=25768 56.679199 107.0 57.033501 118.0 57.251099 105.0 58.0289 134.0 59.0131 141.0 71.012802 239.0 72.677498 101.0 72.991997 154.0 73.028603 182.0 78.957802 284.0 80.964104 395.0 85.028297 134.0 87.007797 272.0 99.007401 143.0 106.781097 112.0 113.023499 117.0 122.8116 121.0 146.061203 116.0 151.075806 169.0 163.060303 999.0 179.065994 129.0 187.111404 140.0 219.709 320.0 219.735703 540.0 241.106995 119.0 285.131714 150.0 293.117004 136.0 329.047607 179.0 329.085297 496.0 329.124115 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347308 PEPMASS=1265.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 600.3721 Da; putative annotation: 9-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid; putative formula: C39H52O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_RA2_01_8351:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347308 SCANS=25769 71.015602 20.0 85.029503 32.0 89.025497 90.0 99.009102 28.0 101.023102 38.0 109.029297 14.0 113.024696 147.0 119.0355 90.0 125.024498 49.0 131.0345 65.0 137.024399 39.0 143.033905 39.0 149.044693 32.0 155.031403 13.0 161.0466 205.0 179.058105 126.0 185.076599 11.0 204.561798 10.0 221.066803 323.0 261.024292 10.0 263.074799 117.0 297.239685 10.0 323.098297 13.0 341.005615 13.0 365.109711 32.0 383.120209 331.0 384.128906 45.0 423.326508 329.0 424.325195 40.0 467.144897 32.0 485.151398 50.0 617.371704 999.0 618.372986 228.0 619.370117 12.0 631.390503 14.0 647.206177 301.0 648.208679 41.0 683.353699 10.0 701.398315 44.0 702.375427 15.0 974.760193 13.0 1085.512085 166.0 1086.52063 81.0 1087.526367 11.0 1265.581421 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347309 PEPMASS=333.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 84.021 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060151:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347309 SCANS=25770 80.192802 38.0 87.230202 39.0 109.291298 36.0 118.405098 37.0 121.979698 36.0 131.436096 37.0 131.451599 59.0 131.473297 63.0 131.478607 57.0 131.484497 102.0 131.490906 147.0 131.496597 49.0 131.501404 119.0 131.510193 143.0 131.522705 54.0 131.539902 54.0 135.628998 34.0 137.024307 162.0 138.363297 37.0 139.0401 56.0 144.799301 39.0 164.010498 36.0 164.525299 36.0 165.019104 107.0 166.027298 75.0 179.034195 53.0 193.050201 62.0 198.780106 60.0 199.509399 34.0 205.2267 34.0 223.150208 35.0 231.241501 41.0 232.072998 70.0 234.052307 98.0 247.097 617.0 248.100998 67.0 249.076508 663.0 250.079407 47.0 265.106903 62.0 274.084198 663.0 275.056 64.0 275.087189 56.0 277.703491 36.0 289.107788 999.0 290.111298 138.0 291.087189 233.0 298.39621 37.0 315.0867 575.0 316.089386 53.0 318.0737 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347310 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 162.0551 Da; putative annotation: D-Fructose; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347310 SCANS=25771 43.016701 113.0 45.001499 113.0 57.032101 97.0 59.011398 829.0 62.1483 97.0 62.256901 97.0 69.034203 97.0 71.011101 340.0 72.696701 97.0 73.0326 567.0 73.273003 97.0 78.953697 97.0 81.0327 113.0 83.011902 227.0 84.999298 113.0 89.023598 227.0 95.0084 97.0 97.025902 567.0 99.007202 97.0 100.040497 894.0 101.021202 902.0 103.143997 97.0 105.0121 97.0 108.290604 97.0 112.049103 227.0 113.018097 227.0 115.0411 113.0 119.031898 567.0 125.020897 227.0 128.033905 227.0 136.037903 113.0 140.514603 97.0 142.051407 113.0 143.036407 227.0 160.053497 97.0 161.052505 113.0 168.059692 113.0 196.056107 97.0 202.071899 724.0 214.040894 97.0 262.089905 999.0 263.575409 97.0 265.303192 97.0 304.098785 227.0 330.054413 97.0 382.0242 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347311 PEPMASS=438.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 245.1446 Da; putative annotation: N/A; putative formula: C14H20N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_23_Top10_posneg:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347311 SCANS=25772 71.013199 165.0 71.013496 245.0 71.013702 228.0 71.014 141.0 72.992401 91.0 72.992699 149.0 72.992996 175.0 72.993301 124.0 75.007896 234.0 75.008301 401.0 75.008598 527.0 75.008904 414.0 75.009201 241.0 85.0289 129.0 85.029297 204.0 85.029602 214.0 85.029999 140.0 99.008202 97.0 99.008698 141.0 99.009201 128.0 113.023003 112.0 113.023598 238.0 113.024101 373.0 113.024696 384.0 113.025299 251.0 113.025902 122.0 159.031097 89.0 159.032104 144.0 159.033005 159.0 159.033997 109.0 186.055695 122.0 186.0569 122.0 204.064301 86.0 204.065598 142.0 204.067001 163.0 204.068405 113.0 248.129593 106.0 262.143097 147.0 262.145111 201.0 262.147186 166.0 262.1492 98.0 376.177704 94.0 420.167511 88.0 438.164215 143.0 438.16861 437.0 438.172913 756.0 438.177307 999.0 438.18161 797.0 438.186005 473.0 438.190308 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347312 PEPMASS=323.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 146.1097 Da; putative annotation: N/A; putative formula: C11H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_087:scan:3616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347312 SCANS=25773 57.033501 657.0 59.012699 773.0 71.049202 255.0 73.028702 458.0 78.917702 294.0 80.915901 251.0 83.0495 332.0 85.028 243.0 87.006897 328.0 95.049103 342.0 97.064796 252.0 137.0961 238.0 163.110703 248.0 175.112198 289.0 191.142899 427.0 217.1586 545.0 235.1689 999.0 279.153687 529.0 323.168396 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347313 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347313 SCANS=25774 59.012901 567.0 71.012802 264.0 72.992302 535.0 73.028503 648.0 75.007896 357.0 81.033897 231.0 83.013199 215.0 85.028801 303.0 87.008003 323.0 90.820198 162.0 95.049599 236.0 97.028099 298.0 99.044502 259.0 99.341904 149.0 101.023201 288.0 109.029198 344.0 111.007698 282.0 111.044403 210.0 113.023804 213.0 121.065498 152.0 125.059998 270.0 135.044495 215.0 137.059692 311.0 141.055405 258.0 149.060501 230.0 161.059296 215.0 163.040604 175.0 171.082001 171.0 177.055405 210.0 187.075607 230.0 189.093307 235.0 201.129196 210.0 215.072098 220.0 225.734406 380.0 229.088898 223.0 229.123703 201.0 243.101105 317.0 245.082993 230.0 271.099701 181.0 287.129303 241.0 329.141113 201.0 347.151398 225.0 391.141693 231.0 467.150696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347314 PEPMASS=363.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 228.1335 Da; putative annotation: N/A; putative formula: C8H16N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347314 SCANS=25775 68.997299 654.0 92.024597 252.0 112.987 743.0 134.021103 152.0 135.0298 999.0 183.061005 355.0 279.05249 292.0 283.136902 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347315 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:PB_2023_07_04_NEG:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347315 SCANS=25776 57.0336 12.0 73.028297 10.0 78.7882 11.0 143.049301 16.0 183.080704 15.0 201.091705 19.0 213.128098 23.0 253.159897 133.0 257.1185 26.0 271.170685 90.0 297.149902 187.0 301.180786 13.0 315.160309 999.0 345.171509 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347316 PEPMASS=585.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 360.1219 Da; putative annotation: N/A; putative formula: C20H24O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347316 SCANS=25777 54.795399 187.0 57.033401 257.0 57.9216 161.0 59.013 508.0 69.033501 205.0 71.012802 398.0 72.992104 530.0 73.028603 585.0 75.007599 323.0 78.958 186.0 79.956398 362.0 80.390503 179.0 80.964203 497.0 83.013 222.0 83.049301 211.0 85.028603 317.0 87.007698 447.0 87.043602 206.0 97.028801 280.0 99.007202 196.0 99.0438 395.0 101.023201 271.0 111.044502 246.0 116.927597 218.0 119.853897 227.0 123.044197 372.0 125.023697 256.0 141.652405 209.0 151.038696 220.0 165.054901 216.0 203.072906 181.0 218.956406 999.0 218.983597 690.0 285.440491 201.0 303.138214 427.0 377.115601 201.0 567.163879 221.0 585.22113 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347317 PEPMASS=858.653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Bromo-7-cyanoindole (delta mass: 639.6968 Da; putative annotation: N/A; putative formula: C46H89NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_17:scan:4607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347317 SCANS=25778 78.9179 729.0 79.969597 106.0 80.915901 574.0 80.963898 134.0 90.065201 110.0 119.576302 128.0 190.980896 109.0 193.681702 122.0 218.965393 999.0 303.145203 198.0 316.247803 111.0 370.668304 116.0 525.638428 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347318 PEPMASS=354.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 189.0524 Da; putative annotation: N/A; putative formula: C5H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347318 SCANS=25779 57.033901 80.0 59.013199 185.0 61.009602 83.0 71.013298 186.0 72.9925 97.0 73.0289 175.0 75.008202 129.0 78.958504 64.0 85.009804 49.0 85.029099 279.0 87.0084 89.0 89.023903 159.0 96.969299 212.0 99.008499 80.0 100.0401 561.0 101.0047 42.0 101.0242 134.0 110.9851 55.0 111.008797 45.0 113.0243 470.0 115.020699 141.0 129.019302 528.0 130.022507 71.0 131.034805 142.0 135.0298 598.0 143.015594 77.0 145.031403 42.0 146.045593 320.0 157.014099 60.0 157.031403 56.0 161.026505 74.0 165.040207 808.0 166.043701 60.0 173.026306 87.0 174.076706 43.0 174.088196 56.0 175.024597 135.0 187.042099 55.0 191.036697 656.0 192.040405 81.0 193.035599 90.0 233.047195 41.0 263.057312 328.0 264.060089 43.0 293.069214 47.0 323.079895 94.0 336.162811 45.0 353.054993 48.0 353.0896 999.0 354.092407 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347319 PEPMASS=777.641 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 598.5849 Da; putative annotation: N/A; putative formula: C45H74O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094436:15M.N8:scan:13826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347319 SCANS=25780 59.013401 182.0 89.024101 352.0 89.0289 108.0 119.0336 262.0 161.0457 182.0 179.055099 216.0 504.349792 302.0 504.356689 304.0 504.361298 284.0 504.368195 123.0 505.351715 418.0 505.358612 558.0 505.365387 322.0 505.369995 212.0 505.374603 162.0 699.559082 209.0 699.564514 201.0 699.569885 197.0 716.568726 142.0 717.554993 148.0 717.568726 999.0 717.58783 276.0 717.593323 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347320 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 148.1258 Da; putative annotation: N/A; putative formula: C11H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_061:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347320 SCANS=25781 57.033699 833.0 59.012901 999.0 71.013 234.0 71.0494 382.0 72.992401 273.0 73.028297 604.0 83.0495 239.0 85.065002 232.0 87.007599 527.0 95.048599 263.0 96.959 227.0 97.027603 228.0 97.064796 284.0 99.043999 380.0 111.043602 242.0 113.059601 261.0 121.064201 183.0 123.080299 302.0 139.075699 212.0 149.095795 250.0 153.092499 274.0 163.113007 229.0 165.092407 158.0 165.126099 247.0 177.093002 195.0 179.1064 212.0 207.138702 366.0 219.136993 273.0 233.150497 474.0 251.160095 253.0 277.186615 223.0 295.194092 380.0 339.161987 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347321 PEPMASS=357.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 60.0187 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3209:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347321 SCANS=25782 145.065201 152.0 154.0242 190.0 191.112 697.0 192.117706 247.0 297.148285 853.0 357.172394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347322 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A12:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347322 SCANS=25783 57.033798 259.0 59.0131 999.0 64.815201 123.0 71.013199 258.0 72.5756 144.0 73.0289 485.0 83.013298 202.0 83.049896 380.0 84.428101 161.0 85.029198 522.0 87.0448 854.0 97.065399 285.0 99.008797 337.0 99.044899 313.0 109.066399 220.0 125.061203 462.0 137.061203 242.0 137.097198 166.0 153.092499 696.0 155.107895 577.0 157.087402 279.0 159.102493 239.0 160.580902 159.0 171.102997 244.0 189.113495 568.0 199.097794 253.0 217.110306 262.0 259.118591 550.0 259.155487 719.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347323 PEPMASS=443.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 264.1722 Da; putative annotation: N/A; putative formula: C16H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:6040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347323 SCANS=25784 56.8857 249.0 58.545898 228.0 59.012901 616.0 62.822498 223.0 64.113899 234.0 71.012802 285.0 76.535896 247.0 89.023499 453.0 96.9589 547.0 101.023399 676.0 115.117302 254.0 115.906197 248.0 120.167297 235.0 123.756302 225.0 153.003006 240.0 161.044907 809.0 161.427002 249.0 167.034302 797.0 180.911896 999.0 187.1138 321.0 220.792999 261.0 233.823105 288.0 267.664093 249.0 361.095093 246.0 370.9534 266.0 397.221985 984.0 419.323914 309.0 424.921295 231.0 443.0578 304.0 443.161407 286.0 443.228699 614.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347324 PEPMASS=853.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 672.3648 Da; putative annotation: N/A; putative formula: C38H44N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:3327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347324 SCANS=25785 59.012501 18.0 64.609596 12.0 68.994301 173.0 70.222397 12.0 77.413101 11.0 91.866302 29.0 112.984299 999.0 175.114899 14.0 179.059097 16.0 181.070694 252.0 186.984894 13.0 203.128296 104.0 221.707703 16.0 232.365997 13.0 249.059799 89.0 271.116608 61.0 284.9617 15.0 301.367706 16.0 488.176208 14.0 772.967224 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347325 PEPMASS=120.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 31.9256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_17_T10_NEG:scan:5017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347325 SCANS=25786 58.005199 40.0 58.0056 40.0 59.012501 66.0 59.012901 112.0 59.013302 146.0 59.013802 112.0 59.014198 64.0 60.991699 83.0 60.9921 143.0 60.992599 188.0 60.993 147.0 60.9935 85.0 71.011101 40.0 71.011703 123.0 71.012199 386.0 71.012802 707.0 71.013397 999.0 71.013901 865.0 71.014503 524.0 71.015099 208.0 71.015602 50.0 72.992699 47.0 72.993301 43.0 76.957001 36.0 76.957603 82.0 76.958298 132.0 76.9589 143.0 76.959602 95.0 76.960197 48.0 87.007401 41.0 87.008202 67.0 87.009003 74.0 87.009697 51.0 89.022202 34.0 89.023003 81.0 89.023804 131.0 89.024597 147.0 89.025398 101.0 89.026199 53.0 101.022697 51.0 101.023598 85.0 101.024597 101.0 101.025597 72.0 101.026497 39.0 121.028397 34.0 121.029701 40.0 121.048798 33.0 121.050102 54.0 121.0513 57.0 121.052597 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347326 PEPMASS=397.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 195.0302 Da; putative annotation: N/A; putative formula: C6H14NPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347326 SCANS=25787 128.050995 317.0 130.066498 21.0 144.045898 16.0 158.061401 999.0 172.040802 386.0 176.072098 16.0 200.035904 12.0 202.051498 653.0 286.033295 10.0 353.091888 21.0 397.081085 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347327 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 399.4605 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S052:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347327 SCANS=25788 100.044998 185.0 103.045303 47.0 113.031303 292.0 115.003304 74.0 128.036697 78.0 138.969894 244.0 175.020004 123.0 193.035095 64.0 198.984695 65.0 202.070602 264.0 282.027008 156.0 282.047089 234.0 300.044189 999.0 528.099915 320.0 562.639587 110.0 607.084595 228.0 607.14563 114.0 640.919312 235.0 648.171814 236.0 648.198914 821.0 652.064087 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347328 PEPMASS=643.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 464.5039 Da; putative annotation: N/A; putative formula: C31H64N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000790:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347328 SCANS=25789 59.012501 561.0 66.1017 83.0 71.012497 237.0 78.450401 64.0 78.957703 105.0 84.989197 999.0 89.023003 326.0 97.715103 191.0 101.023102 134.0 103.743202 62.0 113.022903 121.0 119.033699 99.0 122.743401 65.0 123.167 65.0 124.904297 59.0 149.880997 64.0 151.112 94.0 152.994507 589.0 156.196701 61.0 157.470093 66.0 179.054794 272.0 213.203903 127.0 241.217407 68.0 255.232498 493.0 279.141815 69.0 279.232513 331.0 280.237701 75.0 281.248291 565.0 282.250793 87.0 283.265503 364.0 284.269806 87.0 301.219086 83.0 303.232513 352.0 305.215515 287.0 327.215607 168.0 327.235291 92.0 328.231415 69.0 339.201508 347.0 341.108887 752.0 345.226898 92.0 359.295685 84.0 386.292206 59.0 387.295197 90.0 450.96701 59.0 461.49411 61.0 481.44751 369.0 561.410583 129.0 607.460022 66.0 643.287415 127.0 643.411316 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347329 PEPMASS=582.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 421.2338 Da; putative annotation: N/A; putative formula: C21H27N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:3631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347329 SCANS=25790 101.023903 305.0 112.987396 59.0 113.0242 165.0 115.037697 79.0 143.035202 79.0 155.023499 59.0 159.029602 90.0 161.045593 305.0 161.727005 32.0 162.048294 60.0 168.537399 42.0 247.621506 53.0 277.090698 68.0 281.092285 61.0 291.018494 32.0 309.107086 31.0 327.355408 31.0 341.110199 59.0 353.859711 32.0 375.301605 86.0 385.991699 31.0 390.968292 65.0 391.241394 53.0 393.315399 55.0 394.321198 41.0 420.054291 31.0 420.098999 37.0 420.208191 999.0 420.382904 51.0 420.479309 38.0 420.607697 40.0 420.707306 146.0 420.917389 53.0 421.200714 70.0 421.288788 41.0 421.838806 33.0 422.208588 92.0 422.279694 38.0 422.795105 44.0 422.85611 58.0 455.318207 274.0 456.093109 42.0 456.316589 92.0 457.32251 41.0 478.250702 90.0 478.752106 58.0 479.211609 67.0 513.948975 72.0 554.339478 31.0 559.766418 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347330 PEPMASS=469.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 (delta mass: 46.0169 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:3155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347330 SCANS=25791 54.039398 42.0 59.012299 39.0 67.0429 38.0 67.542801 41.0 73.9478 43.0 80.963699 321.0 81.911102 41.0 92.659103 139.0 100.957901 78.0 118.968597 170.0 138.519501 42.0 146.099701 45.0 148.683105 38.0 163.075897 239.0 259.154114 54.0 273.080994 51.0 387.221191 74.0 405.228912 80.0 409.26181 84.0 423.234192 999.0 423.287415 108.0 469.216888 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347331 PEPMASS=260.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 85.0619 Da; putative annotation: N/A; putative formula: C3H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347331 SCANS=25792 57.034302 140.0 70.0298 52.0 71.012398 157.0 78.958504 385.0 84.047302 227.0 85.029503 956.0 88.038597 639.0 92.051804 59.0 96.0093 61.0 100.039703 929.0 101.025101 62.0 126.056198 556.0 128.030502 70.0 128.068604 70.0 132.029007 996.0 145.064896 373.0 154.050705 999.0 172.062698 650.0 216.052307 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347332 PEPMASS=1187.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VIII (delta mass: 594.2673 Da; putative annotation: N/A; putative formula: C43H34N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347332 SCANS=25793 50.502201 88.0 53.401501 98.0 57.218899 104.0 59.012299 496.0 67.385803 124.0 69.032997 300.0 69.500603 113.0 71.0121 102.0 75.236504 128.0 83.642303 133.0 91.899101 148.0 95.048897 999.0 101.022903 115.0 121.064598 473.0 142.713898 119.0 150.899704 132.0 177.516602 122.0 299.166107 478.0 314.133911 119.0 338.68399 138.0 380.726013 126.0 414.140594 146.0 461.219788 222.0 593.258301 421.0 620.47113 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347333 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 41.4232 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S025:scan:10823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347333 SCANS=25794 107.047699 71.0 108.044998 186.0 131.093796 78.0 132.044693 200.0 134.061905 622.0 135.0672 101.0 136.077393 999.0 137.083496 200.0 138.056503 409.0 172.092194 112.0 172.102097 248.0 177.043198 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347334 PEPMASS=463.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 270.2565 Da; putative annotation: N/A; putative formula: C17H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:4421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347334 SCANS=25795 53.6315 120.0 59.013302 810.0 68.995201 155.0 71.013397 780.0 78.958603 294.0 85.029099 433.0 92.038902 539.0 92.045403 466.0 92.995697 325.0 94.812302 141.0 95.013603 174.0 101.021698 211.0 108.982399 151.0 113.016098 999.0 113.022499 215.0 117.857597 155.0 126.3302 156.0 130.977905 165.0 163.027298 161.0 166.981003 192.0 180.500504 146.0 185.219406 154.0 202.984604 159.0 216.983307 228.0 240.985001 296.0 255.230698 858.0 266.985596 191.0 269.247192 393.0 280.235199 212.0 281.247803 406.0 290.986786 363.0 297.244202 268.0 336.234802 184.0 356.979004 287.0 374.326996 168.0 376.229187 386.0 377.229401 158.0 389.093994 158.0 402.981598 423.0 422.985504 191.0 442.975891 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347335 PEPMASS=541.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347335 SCANS=25796 61.985199 250.0 73.0252 250.0 87.005203 214.0 89.0224 250.0 101.027199 749.0 113.024696 250.0 119.031097 500.0 143.032593 250.0 156.978104 214.0 160.076508 214.0 161.039902 999.0 162.042007 214.0 177.030899 214.0 179.056198 500.0 180.056198 214.0 191.076599 214.0 196.970795 214.0 214.990707 214.0 221.0625 250.0 225.0 214.0 238.989502 214.0 255.056793 214.0 257.053894 214.0 263.071106 250.0 265.076294 214.0 270.039398 214.0 281.069 250.0 318.9617 214.0 341.109985 500.0 376.917603 250.0 383.12851 749.0 392.964691 250.0 396.843994 214.0 398.817413 214.0 421.064514 250.0 423.802795 214.0 425.126007 749.0 427.122009 250.0 427.543304 214.0 434.973907 214.0 443.125 214.0 444.851501 214.0 465.870087 214.0 481.379608 214.0 485.158112 214.0 498.180786 214.0 523.266907 214.0 532.252075 214.0 539.128479 250.0 541.120911 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347336 PEPMASS=317.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 126.0686 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S73_neg_1:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347336 SCANS=25797 57.033401 224.0 59.012798 428.0 71.012703 205.0 73.028603 301.0 79.9561 309.0 80.964302 958.0 85.028702 538.0 87.007698 272.0 87.044197 271.0 97.028603 330.0 99.044296 505.0 101.0233 333.0 112.984802 869.0 113.746002 185.0 117.018402 336.0 123.044197 255.0 125.059898 278.0 127.039299 304.0 137.059998 381.0 145.300995 173.0 146.871994 184.0 151.074997 206.0 181.085602 224.0 218.766006 545.0 218.792694 646.0 245.0923 189.0 303.144897 214.0 307.678192 195.0 317.07251 999.0 317.111694 986.0 317.161987 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347337 PEPMASS=682.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 356.1325 Da; putative annotation: N/A; putative formula: C16H25N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11152018-3:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347337 SCANS=25798 171.104401 333.0 295.381409 333.0 301.054108 333.0 307.183899 333.0 315.054596 333.0 331.616302 333.0 332.825592 333.0 335.206909 333.0 354.916687 333.0 355.126801 333.0 376.686615 333.0 376.790802 333.0 378.928406 333.0 385.172607 333.0 399.231506 333.0 477.939392 333.0 484.156494 333.0 496.129395 333.0 503.175507 333.0 510.131104 333.0 511.142303 333.0 512.180115 333.0 513.167725 333.0 525.203979 666.0 526.181519 333.0 528.528503 333.0 566.133118 333.0 570.184387 666.0 577.1427 333.0 592.178284 999.0 594.165588 666.0 594.674927 333.0 604.901428 333.0 606.534302 333.0 606.659485 333.0 612.612671 333.0 614.700378 333.0 636.153687 999.0 637.147522 333.0 644.544922 333.0 646.316589 333.0 681.858887 333.0 682.142822 666.0 682.419312 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347338 PEPMASS=736.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 395.1463 Da; putative annotation: N/A; putative formula: C18H13N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347338 SCANS=25799 97.364998 234.0 101.0242 561.0 113.024696 283.0 146.892593 253.0 161.045105 346.0 179.056107 999.0 186.935593 268.0 194.893707 292.0 323.099609 372.0 396.863098 286.0 409.131897 288.0 430.558411 238.0 457.300293 267.0 540.957214 256.0 628.20929 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347339 PEPMASS=508.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 347.3042 Da; putative annotation: N/A; putative formula: C20H37N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:3840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347339 SCANS=25800 77.294197 112.0 85.029099 143.0 94.980698 147.0 101.024399 686.0 113.024696 448.0 116.928596 186.0 145.0867 194.0 159.028198 112.0 161.045807 489.0 174.956406 869.0 284.39389 137.0 304.913696 999.0 398.927612 126.0 462.347687 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347340 PEPMASS=213.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.9392 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347340 SCANS=25801 61.988098 261.0 79.9571 568.0 84.946404 999.0 92.050697 166.0 107.037399 191.0 127.897598 141.0 134.061005 972.0 150.056305 272.0 171.0 347.0 178.280807 221.0 195.930893 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347341 PEPMASS=523.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 86.7196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:WB_SERUM_PLASMA_TargetedDDMSC18_NEG11:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347341 SCANS=25802 78.957603 358.0 96.968399 42.0 150.979507 16.0 152.994797 999.0 171.005997 26.0 283.265015 37.0 437.267395 108.0 524.299927 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347342 PEPMASS=524.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 87.3509 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:WB_SERUM_PLASMA_TargetedDDMSC18_NEG11:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347342 SCANS=25803 78.952904 10.0 78.957603 374.0 78.962303 10.0 96.968498 30.0 150.978699 11.0 152.994797 999.0 171.005493 24.0 283.265015 37.0 437.267395 101.0 524.30072 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347343 PEPMASS=393.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2Z)-2-(.beta.-D-Glucopyranosyloxy)-3-phenyl-2-propenoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_25:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347343 SCANS=25804 71.012398 38.0 73.028099 19.0 85.027901 16.0 91.053902 16.0 99.0075 15.0 101.023102 42.0 113.023003 33.0 119.048897 999.0 159.028198 10.0 161.044403 49.0 163.0392 110.0 325.092804 187.0 325.128113 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347344 PEPMASS=664.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-1 (delta mass: 203.9533 Da; putative annotation: N/A; putative formula: C10H4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:6933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347344 SCANS=25805 68.995796 54.0 78.959099 97.0 84.990898 39.0 112.985703 35.0 123.476898 10.0 134.987 46.0 149.308594 10.0 152.995102 41.0 156.004898 30.0 184.983505 133.0 200.954193 999.0 201.957108 17.0 202.951004 195.0 250.975098 12.0 366.936798 12.0 493.345886 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347345 PEPMASS=1187.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[(2E,6E,10E)-14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (delta mass: 594.3158 Da; putative annotation: N/A; putative formula: C23H46N8O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3023:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347345 SCANS=25806 163.670303 11.0 243.027298 12.0 257.043488 20.0 285.040192 29.0 286.046997 999.0 287.049805 55.0 593.311829 125.0 594.314575 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347346 PEPMASS=245.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 59.0736 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF88_NEG:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347346 SCANS=25807 116.049599 12.0 141.127396 10.0 142.065399 999.0 173.472504 13.0 186.055099 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347347 PEPMASS=533.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine - 40.0 eV (delta mass: 267.0966 Da; putative annotation: N/A; putative formula: C10H13N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_C9_245:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347347 SCANS=25808 57.725601 23.0 64.541397 24.0 73.498596 26.0 92.024597 42.0 107.036102 82.0 129.955399 27.0 134.046997 999.0 227.948807 36.0 244.746704 32.0 266.089386 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347348 PEPMASS=520.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.1108 Da; putative annotation: N/A; putative formula: C15H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A10:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347348 SCANS=25809 54.615898 45.0 59.013199 548.0 68.652298 52.0 69.995201 47.0 71.013298 592.0 73.029099 56.0 83.013702 69.0 89.0242 999.0 97.029297 94.0 99.008598 211.0 101.0243 168.0 113.024399 98.0 119.034897 57.0 121.017502 59.0 125.024399 556.0 131.035294 144.0 149.0457 94.0 151.0504 60.0 161.046097 67.0 168.043304 176.0 183.065796 73.0 194.079605 56.0 233.066803 502.0 269.312408 63.0 290.218903 68.0 292.89389 62.0 293.087494 429.0 298.188293 60.0 359.664886 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347349 PEPMASS=301.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ330852 Etodolac|2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (delta mass: 15.0222 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_7hr_2_PLipid_059_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347349 SCANS=25810 217.065201 143.0 219.034607 167.0 227.166504 444.0 257.168488 999.0 286.135193 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347350 PEPMASS=460.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 95.987 Da; putative annotation: N/A; putative formula: C3HN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347350 SCANS=25811 93.034897 50.0 129.011902 166.0 133.031601 15.0 148.040207 11.0 172.038895 23.0 189.065598 32.0 206.028305 416.0 207.052994 32.0 208.053802 42.0 222.363007 24.0 223.055405 999.0 226.067505 29.0 232.928497 39.0 284.159912 19.0 285.989197 12.0 286.178986 30.0 303.079315 51.0 320.104095 174.0 364.096191 193.0 364.121887 10.0 364.247894 10.0 460.217499 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347351 PEPMASS=583.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5'-Methylthioinosine (delta mass: 286.0639 Da; putative annotation: N/A; putative formula: C9H19O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:6636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347351 SCANS=25812 75.008202 45.0 89.0242 14.0 91.913696 15.0 125.024399 11.0 135.029907 999.0 136.033295 49.0 152.011307 15.0 153.019501 26.0 161.024307 15.0 179.034805 30.0 275.019409 10.0 285.060699 38.0 297.061615 61.0 298.065094 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347352 PEPMASS=245.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 58.9566 Da; putative annotation: N/A; putative formula: H-2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF8_NEG:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347352 SCANS=25813 116.0495 10.0 121.064903 16.0 142.065308 999.0 165.054703 28.0 186.054993 74.0 245.011002 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347353 PEPMASS=356.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYLTHIOADENOSINE (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_3:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347353 SCANS=25814 59.0144 57.0 61.988701 12.0 107.037498 23.0 134.046906 999.0 296.085999 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347354 PEPMASS=386.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 45.0139 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347354 SCANS=25815 55.646801 30.0 59.013199 445.0 64.3573 39.0 71.013298 301.0 85.028999 65.0 88.039803 45.0 89.0243 286.0 92.038902 69.0 92.044502 79.0 96.710701 34.0 98.113403 45.0 100.076599 53.0 101.021698 182.0 102.053398 72.0 113.0159 105.0 115.655098 40.0 116.059799 112.0 119.019798 145.0 127.072502 42.0 130.071594 38.0 130.946793 36.0 139.0737 35.0 144.052994 999.0 145.0578 40.0 146.948898 43.0 163.048798 59.0 171.065994 78.0 179.044998 86.0 230.280807 38.0 308.611206 42.0 317.273895 42.0 331.763611 38.0 341.108185 109.0 365.142395 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347355 PEPMASS=717.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A6 (delta mass: 170.059 Da; putative annotation: N/A; putative formula: C9H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347355 SCANS=25816 89.023102 18.0 89.023903 28.0 89.024696 27.0 89.025497 18.0 125.0606 20.0 169.049896 19.0 169.052002 18.0 179.0513 16.0 179.053604 28.0 179.055801 38.0 179.058105 31.0 179.060394 18.0 190.026398 18.0 205.036804 18.0 205.039597 53.0 205.042404 191.0 205.045197 499.0 205.048004 832.0 205.050797 999.0 205.053497 728.0 205.056305 406.0 205.059097 128.0 205.061905 37.0 205.064697 18.0 206.048599 31.0 206.051407 52.0 206.054199 63.0 206.057007 47.0 206.059799 26.0 223.053299 36.0 223.056503 73.0 223.059601 111.0 223.062805 108.0 223.065994 69.0 223.069107 33.0 341.094208 26.0 341.100189 52.0 341.106201 78.0 341.112213 75.0 341.118195 47.0 341.124115 22.0 367.095612 23.0 367.102203 33.0 367.108887 28.0 367.115601 17.0 547.140503 21.0 547.152588 39.0 547.164795 55.0 547.17688 48.0 547.189087 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347356 PEPMASS=749.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 408.3248 Da; putative annotation: N/A; putative formula: C26H48O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5D_neg:scan:4262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347356 SCANS=25817 55.017899 11.0 58.005001 12.0 59.012798 999.0 60.016201 31.0 61.987202 17.0 68.994698 466.0 71.012802 400.0 72.016098 13.0 72.992104 24.0 73.028198 24.0 83.012703 17.0 85.028397 60.0 87.007698 144.0 89.0233 665.0 90.026604 28.0 95.012604 22.0 99.007698 113.0 101.023399 494.0 102.026703 15.0 112.984497 764.0 113.023399 161.0 113.987701 15.0 117.018204 12.0 119.033897 459.0 120.0373 25.0 125.023102 12.0 131.034103 24.0 134.0466 37.0 143.034302 61.0 149.045105 21.0 161.044693 42.0 167.106903 44.0 169.122498 37.0 179.055405 169.0 180.059006 15.0 185.117493 18.0 187.133301 305.0 188.137207 37.0 227.128601 95.0 228.1315 17.0 275.069489 30.0 315.197388 12.0 323.098602 139.0 324.101807 15.0 331.191711 13.0 337.23819 30.0 355.249512 25.0 361.071289 41.0 381.337585 560.0 382.340393 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347357 PEPMASS=713.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 372.1562 Da; putative annotation: N/A; putative formula: C15H25N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347357 SCANS=25818 52.493401 93.0 53.2644 98.0 59.012402 999.0 65.476196 100.0 71.012604 584.0 71.2034 112.0 85.162598 116.0 89.023003 623.0 101.023003 415.0 113.023102 259.0 117.051102 110.0 119.033699 263.0 131.069794 311.0 145.6996 108.0 161.023895 115.0 301.285889 137.0 343.115906 143.0 371.150787 160.0 373.304504 143.0 374.1828 129.0 419.171692 325.0 435.335388 140.0 577.086792 142.0 713.264282 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347358 PEPMASS=405.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087809:Interlab-LC-MS_Lab2_A5M_Neg_MS2_Rep3:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347358 SCANS=25819 59.0126 11.0 72.992104 100.0 123.046097 24.0 133.028702 16.0 135.045502 59.0 161.024704 999.0 179.035995 141.0 197.044495 371.0 273.150909 11.0 317.138397 21.0 317.175903 17.0 359.081207 161.0 359.146088 15.0 361.129395 39.0 361.168396 36.0 405.114288 66.0 405.153015 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347359 PEPMASS=817.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 458.0613 Da; putative annotation: N/A; putative formula: C18H19O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347359 SCANS=25820 72.991798 82.0 96.9589 73.0 123.044197 17.0 133.028397 27.0 135.044205 56.0 161.023499 999.0 162.027206 18.0 179.034195 123.0 197.044907 294.0 359.077606 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347360 PEPMASS=444.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 135.9326 Da; putative annotation: N/A; putative formula: CHN2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347360 SCANS=25821 77.897499 12.0 87.008598 999.0 87.012802 17.0 92.063797 26.0 96.959999 17.0 98.060898 23.0 100.040298 10.0 101.024101 18.0 117.456001 11.0 119.035004 80.0 170.0457 208.0 220.083206 29.0 290.088593 21.0 308.099304 159.0 387.599213 11.0 430.930786 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347361 PEPMASS=693.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 210.1995 Da; putative annotation: N/A; putative formula: C14H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347361 SCANS=25822 78.959099 999.0 96.969902 80.0 150.980499 13.0 152.996307 218.0 171.006897 21.0 227.202499 146.0 228.205704 19.0 255.233704 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347362 PEPMASS=573.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cylindrol A4 (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_7:scan:5206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347362 SCANS=25823 52.230999 12.0 60.551701 13.0 63.443699 15.0 71.551201 14.0 86.417099 15.0 99.544502 12.0 101.059303 311.0 155.130493 14.0 178.458099 16.0 190.492599 16.0 191.242294 15.0 209.0 36.0 228.080002 15.0 230.873901 16.0 264.055389 57.0 265.062714 41.0 403.167999 999.0 505.236389 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347363 PEPMASS=387.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 46.7816 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347363 SCANS=25824 55.018101 13.0 58.005501 25.0 59.013199 408.0 71.013298 353.0 71.017097 22.0 72.016502 19.0 72.992599 48.0 73.029099 16.0 77.8293 10.0 83.013397 15.0 85.029198 54.0 87.008904 24.0 89.0242 350.0 89.029503 22.0 90.027496 18.0 92.040604 15.0 95.013397 19.0 99.008797 12.0 101.021797 225.0 102.026001 11.0 103.917397 25.0 108.783997 10.0 111.011299 78.0 113.015701 112.0 119.019501 169.0 120.738297 10.0 125.858299 14.0 127.855003 30.0 131.020294 25.0 142.862396 34.0 143.0215 26.0 144.859497 52.0 149.032898 19.0 157.8508 53.0 159.847794 124.0 160.829697 63.0 161.032593 21.0 161.830002 15.0 162.816696 20.0 162.826508 999.0 169.856003 21.0 179.045395 113.0 239.881607 14.0 341.108612 110.0 342.113892 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347364 PEPMASS=705.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A6 (delta mass: 158.0595 Da; putative annotation: N/A; putative formula: C8H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347364 SCANS=25825 89.023903 26.0 89.024696 26.0 157.046799 32.0 157.048706 54.0 157.050598 67.0 157.052399 50.0 157.054306 29.0 179.053604 26.0 179.055801 36.0 179.058105 30.0 179.060394 18.0 190.024307 19.0 190.026794 25.0 190.029297 20.0 205.036804 19.0 205.039597 53.0 205.042404 191.0 205.045197 499.0 205.048004 831.0 205.050797 999.0 205.053497 729.0 205.056305 407.0 205.059097 128.0 205.061905 36.0 205.064697 17.0 206.048492 31.0 206.0513 53.0 206.054199 64.0 206.0569 47.0 206.059799 27.0 223.053406 36.0 223.056503 73.0 223.059692 111.0 223.062805 108.0 223.065994 69.0 223.069199 33.0 341.094513 23.0 341.100403 45.0 341.106415 68.0 341.112396 65.0 341.118408 41.0 341.124298 19.0 367.095398 20.0 367.102112 28.0 367.108795 24.0 547.14093 18.0 547.153076 33.0 547.165222 47.0 547.177429 40.0 547.189514 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347365 PEPMASS=458.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 111.9928 Da; putative annotation: N/A; putative formula: C2HN4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347365 SCANS=25826 78.959099 999.0 96.969597 215.0 107.036301 18.0 134.047302 133.0 138.980301 13.0 150.980194 28.0 211.001801 19.0 346.056488 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347366 PEPMASS=565.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 242.021 Da; putative annotation: D-Mannose 6-phosphate; putative formula: C6H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:5311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347366 SCANS=25827 62.962601 11.0 62.9631 19.0 62.9636 26.0 62.9641 23.0 62.9645 13.0 78.954399 14.0 78.955101 41.0 78.955803 70.0 78.956398 121.0 78.9571 278.0 78.957802 577.0 78.958397 909.0 78.959099 999.0 78.959801 670.0 78.960403 330.0 78.961098 51.0 96.966301 14.0 96.967201 36.0 96.968102 73.0 96.969002 114.0 96.969902 118.0 96.970802 76.0 96.971703 35.0 111.017899 19.0 111.018997 32.0 111.020103 38.0 111.021301 27.0 111.0224 14.0 120.968399 14.0 120.969704 15.0 158.921204 29.0 158.923096 53.0 158.925003 73.0 158.926895 61.0 158.928802 36.0 158.930695 13.0 241.010406 12.0 241.013901 12.0 323.012512 20.0 323.018005 58.0 323.023499 99.0 323.028992 127.0 323.034485 98.0 323.040009 57.0 323.045502 18.0 384.981201 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347367 PEPMASS=733.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 250.2302 Da; putative annotation: N/A; putative formula: C17H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347367 SCANS=25828 78.959099 999.0 96.969902 74.0 150.980499 12.0 152.996307 204.0 171.006897 16.0 255.233704 55.0 267.233704 79.0 268.237091 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347368 PEPMASS=287.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 75.9459 Da; putative annotation: N/A; putative formula: CS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F2E_neg:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347368 SCANS=25829 52.495499 50.0 66.299202 49.0 68.740303 50.0 87.948898 56.0 92.9543 52.0 102.147202 54.0 102.894302 48.0 116.994598 77.0 132.726105 61.0 182.987503 63.0 224.333099 81.0 241.015106 103.0 243.032501 999.0 243.880402 55.0 244.0345 105.0 245.117706 267.0 261.889496 80.0 286.9953 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347369 PEPMASS=371.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 30.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:8044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347369 SCANS=25830 53.141102 83.0 54.308498 91.0 54.5522 86.0 56.542301 102.0 59.013199 999.0 61.987701 89.0 62.9529 108.0 64.0839 117.0 68.958801 116.0 69.657402 109.0 71.013298 527.0 75.593498 101.0 78.685204 99.0 89.024002 763.0 96.8806 119.0 101.0243 596.0 113.024399 321.0 118.873703 113.0 119.035004 405.0 128.996094 96.0 130.151993 96.0 135.044998 230.0 146.961304 147.0 149.522507 126.0 161.024506 342.0 161.060806 365.0 174.955902 441.0 193.050598 124.0 211.302094 115.0 216.853897 108.0 249.956497 101.0 289.923187 113.0 341.102509 137.0 371.135101 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347370 PEPMASS=517.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 356.257 Da; putative annotation: N/A; putative formula: C21H40S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:4441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347370 SCANS=25831 57.030102 21.0 57.033001 999.0 57.0354 11.0 57.036201 11.0 59.012402 297.0 92.6576 17.0 92.662598 16.0 99.036797 13.0 99.044296 946.0 99.050797 19.0 101.023499 243.0 125.022499 46.0 161.0448 14.0 269.211487 12.0 313.237 15.0 373.260986 86.0 469.298187 11.0 473.325409 10.0 499.31189 16.0 517.251282 47.0 517.319519 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347371 PEPMASS=1181.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 840.5438 Da; putative annotation: N/A; putative formula: C36H76N16O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347371 SCANS=25832 55.018002 34.0 57.033699 23.0 58.3936 25.0 59.0131 480.0 60.924999 23.0 61.895699 20.0 62.070301 23.0 66.088097 19.0 67.255699 22.0 71.013199 384.0 71.298798 21.0 73.028702 80.0 74.528702 21.0 74.594101 25.0 74.597702 54.0 82.172501 22.0 83.013 33.0 85.0289 133.0 89.024002 339.0 91.8927 35.0 101.0243 312.0 104.885696 33.0 108.543602 25.0 113.0243 202.0 119.035103 141.0 131.034607 36.0 143.035202 36.0 147.092804 27.0 161.045105 71.0 179.056305 113.0 218.553497 26.0 221.066498 132.0 249.0625 51.0 320.046112 30.0 323.100586 66.0 347.246002 33.0 363.004303 30.0 375.19101 30.0 387.463715 28.0 509.295105 163.0 671.348877 999.0 815.559021 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347372 PEPMASS=649.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 308.0726 Da; putative annotation: N/A; putative formula: C8H16N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347372 SCANS=25833 59.014198 999.0 71.014297 387.0 79.697701 55.0 89.024597 570.0 98.987801 62.0 101.025703 374.0 113.025803 215.0 114.354599 63.0 119.035896 313.0 213.3396 72.0 307.058899 153.0 325.077301 138.0 649.179077 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347373 PEPMASS=320.911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 125.9932 Da; putative annotation: N/A; putative formula: C9H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:8065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347373 SCANS=25834 50.270199 12.0 51.368999 12.0 55.1171 11.0 60.136501 11.0 63.210701 13.0 68.474503 13.0 89.694702 12.0 94.969101 37.0 96.960098 25.0 122.964401 89.0 123.946503 13.0 132.961807 44.0 158.941101 999.0 194.917496 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347374 PEPMASS=245.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid CollisionEnergy:205060 (delta mass: 59.8388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_27NEG:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347374 SCANS=25835 116.050598 18.0 130.087402 11.0 142.066498 999.0 143.064606 11.0 143.069794 244.0 186.056595 60.0 187.059799 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347375 PEPMASS=783.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ROSMARINIC ACID (delta mass: 424.1362 Da; putative annotation: N/A; putative formula: C33H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347375 SCANS=25836 72.991699 89.0 123.043701 21.0 133.028198 25.0 135.0439 73.0 161.0233 999.0 162.026901 30.0 179.033997 135.0 197.044693 286.0 359.077209 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347376 PEPMASS=565.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 224.2142 Da; putative annotation: N/A; putative formula: C15H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:4220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347376 SCANS=25837 50.101002 75.0 58.858501 75.0 59.012699 999.0 60.065201 99.0 70.195702 83.0 70.2388 93.0 71.012703 620.0 82.750801 82.0 85.028297 86.0 89.0233 607.0 95.525497 83.0 97.6576 85.0 98.670403 94.0 98.878799 105.0 101.0233 529.0 110.3983 85.0 111.260803 81.0 113.0233 452.0 114.4589 78.0 119.033897 322.0 199.787796 93.0 216.257904 394.0 216.265396 158.0 217.722595 115.0 231.353607 92.0 237.116501 80.0 280.332886 94.0 341.101013 99.0 357.264313 380.0 415.716492 94.0 417.602112 93.0 441.806396 108.0 528.371826 90.0 536.698914 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347377 PEPMASS=941.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quercetin 3-O-glucuronide (delta mass: 464.0976 Da; putative annotation: N/A; putative formula: C22H26O5P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347377 SCANS=25838 59.013 20.0 71.0131 30.0 85.0289 27.0 103.003304 11.0 113.0243 41.0 121.029297 13.0 151.003403 114.0 175.024506 20.0 178.998306 92.0 273.040588 11.0 283.024902 10.0 301.035187 999.0 302.038513 151.0 477.066986 148.0 478.070587 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347378 PEPMASS=420.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 36.9757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_E:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347378 SCANS=25839 71.012299 25.0 74.989502 31.0 86.989502 43.0 116.927399 10.0 119.0159 18.0 129.000397 12.0 134.046097 999.0 135.050293 87.0 171.952301 11.0 176.037399 29.0 188.037903 47.0 248.059998 30.0 285.984497 10.0 383.114807 79.0 384.116394 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347379 PEPMASS=291.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 80.0085 Da; putative annotation: N/A; putative formula: C5H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ga.ve._1-B,5_01_16801:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347379 SCANS=25840 48.7771 17.0 51.904099 18.0 55.788101 21.0 55.818501 16.0 67.198799 12.0 73.585602 22.0 80.971703 28.0 102.6045 20.0 106.191498 15.0 110.238297 16.0 115.717796 19.0 123.3377 15.0 123.939796 19.0 124.243401 20.0 128.073196 18.0 135.076904 21.0 144.992401 27.0 154.238297 19.0 157.019897 37.0 158.031799 24.0 159.041 167.0 171.049698 17.0 172.278595 30.0 173.236694 19.0 187.966202 39.0 190.037506 12.0 194.193893 17.0 200.997406 16.0 201.052902 39.0 202.983795 43.0 211.081406 180.0 211.400101 12.0 214.061096 21.0 217.395905 16.0 228.766296 11.0 229.012802 16.0 229.086594 52.0 230.134094 19.0 238.284607 13.0 240.514999 20.0 244.126999 13.0 245.085602 68.0 246.210999 20.0 246.978607 28.0 247.1008 999.0 248.005707 17.0 248.101807 266.0 258.134796 11.0 290.167114 21.0 291.039093 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347380 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-omega-Acetylhistamine (delta mass: 42.9675 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_26:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347380 SCANS=25841 58.028599 10.0 59.012699 77.0 67.029099 13.0 75.007599 47.0 80.964104 30.0 81.044701 18.0 87.007698 10.0 93.044701 21.0 98.023499 25.0 110.053101 18.0 110.071198 999.0 110.094398 16.0 129.018204 34.0 130.991501 42.0 132.055603 37.0 134.071304 88.0 137.0345 26.0 152.081802 62.0 154.031296 11.0 154.0504 12.0 154.061096 673.0 178.061005 26.0 194.905106 18.0 195.050201 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347381 PEPMASS=843.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-arabinofuranoside (delta mass: 422.122 Da; putative annotation: N/A; putative formula: C21H26O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347381 SCANS=25842 109.028099 19.0 123.0438 13.0 125.023102 48.0 137.013397 10.0 137.0233 133.0 151.039398 15.0 165.018402 24.0 179.034103 26.0 203.070404 33.0 205.050003 42.0 245.082001 130.0 269.066711 31.0 289.072205 999.0 421.114594 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347382 PEPMASS=188.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 77.9776 Da; putative annotation: N/A; putative formula: CH2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer1_RBC_1h_NEG:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347382 SCANS=25843 64.485497 10.0 109.909103 11.0 109.910004 21.0 109.910797 28.0 109.911697 26.0 109.912598 16.0 110.0224 15.0 110.0233 49.0 110.024101 89.0 110.025002 109.0 110.025902 93.0 110.026802 53.0 110.027603 17.0 116.016197 16.0 116.017097 26.0 116.017998 28.0 116.018997 22.0 116.019897 11.0 127.980301 13.0 127.9814 16.0 127.982498 12.0 144.007599 27.0 144.008896 199.0 144.010193 537.0 144.011505 884.0 144.012802 999.0 144.014099 793.0 144.015396 422.0 144.016693 124.0 160.0056 12.0 160.007095 14.0 160.008606 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347383 PEPMASS=546.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Inosine 5'-monophosphate (delta mass: 199.0609 Da; putative annotation: N/A; putative formula: C8H5N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347383 SCANS=25844 66.826401 13.0 78.959 999.0 91.865898 35.0 92.025398 94.0 96.969704 148.0 121.273003 15.0 121.600098 15.0 134.046997 33.0 135.031601 89.0 156.735504 15.0 253.874496 17.0 323.920685 16.0 346.056091 33.0 347.04071 67.0 545.86792 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347384 PEPMASS=1231.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2''-Galloylhyperin (delta mass: 616.0977 Da; putative annotation: N/A; putative formula: C31H24N2O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_GE4_01_3043:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347384 SCANS=25845 121.028198 15.0 151.000595 91.0 169.012604 24.0 178.996704 56.0 273.033997 14.0 301.034607 999.0 302.036591 63.0 313.059387 41.0 615.098877 183.0 616.103088 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347385 PEPMASS=565.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 224.2142 Da; putative annotation: N/A; putative formula: C15H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:4220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347385 SCANS=25846 50.101101 75.0 58.858601 75.0 59.012699 999.0 60.065201 95.0 70.195602 82.0 70.2388 92.0 71.012703 617.0 82.750801 82.0 85.028397 85.0 89.023201 596.0 95.525398 83.0 97.6577 84.0 98.670303 92.0 98.878998 101.0 101.0233 527.0 110.3983 85.0 111.260597 80.0 113.023201 442.0 114.4589 78.0 119.033997 314.0 199.787506 92.0 216.257996 393.0 216.264801 121.0 217.722305 112.0 231.353394 91.0 237.116394 80.0 280.332611 94.0 341.101593 97.0 357.263794 373.0 415.717285 93.0 417.601501 92.0 441.805695 107.0 528.37262 89.0 536.698486 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347386 PEPMASS=972.742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 631.6329 Da; putative annotation: N/A; putative formula: C37H77N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347386 SCANS=25847 53.238201 115.0 59.013599 999.0 59.774101 105.0 60.3269 112.0 71.013496 429.0 73.028999 148.0 89.0242 747.0 101.0243 522.0 113.0243 455.0 119.034698 345.0 141.761993 115.0 145.116104 125.0 178.284195 211.0 179.056396 192.0 279.497986 126.0 339.255402 128.0 351.904297 116.0 392.391907 145.0 648.635193 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347387 PEPMASS=995.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 654.3457 Da; putative annotation: N/A; putative formula: C43H46N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347387 SCANS=25848 50.2229 34.0 54.254501 34.0 55.0182 63.0 57.033699 44.0 59.010201 74.0 59.0131 999.0 59.6563 35.0 69.034103 53.0 71.013298 644.0 72.992699 68.0 73.028999 112.0 83.013397 60.0 85.029198 271.0 87.0084 96.0 89.024101 615.0 95.013702 71.0 97.029404 90.0 99.008499 69.0 101.0242 496.0 113.024399 402.0 119.035004 222.0 125.024498 111.0 131.034805 73.0 143.034698 118.0 161.045502 107.0 179.055893 197.0 193.9505 45.0 215.485596 41.0 221.067001 236.0 379.495392 41.0 383.120911 86.0 509.493591 48.0 671.34613 109.0 890.497681 54.0 995.450684 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347388 PEPMASS=357.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE45:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347388 SCANS=25849 57.0341 15.0 73.065598 57.0 84.990402 48.0 94.297897 10.0 101.196899 10.0 112.985603 31.0 121.004402 14.0 121.029404 999.0 128.207306 10.0 141.053207 68.0 147.008606 218.0 165.019302 91.0 190.998505 17.0 198.924805 10.0 207.888702 43.0 221.081802 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347389 PEPMASS=492.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA280954 Bicalutamide|(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide (delta mass: 62.9957 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:7346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347389 SCANS=25850 61.9879 56.0 63.961899 34.0 78.985703 26.0 95.0298 12.0 111.025398 12.0 158.992294 54.0 173.007996 99.0 184.038101 383.0 185.033401 999.0 227.044006 21.0 255.038895 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347390 PEPMASS=256.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 107.0737 Da; putative annotation: N/A; putative formula: C7H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347390 SCANS=25851 59.010101 10.0 59.012798 715.0 71.012802 347.0 85.028603 33.0 87.007599 10.0 89.023399 883.0 94.028702 35.0 101.023499 31.0 113.023399 57.0 119.034103 15.0 124.039597 11.0 128.070694 119.0 130.086395 999.0 131.033905 55.0 144.044403 50.0 146.060394 33.0 149.0448 76.0 166.050598 27.0 214.156403 16.0 256.094391 59.0 256.124115 55.0 256.166107 14.0 256.198395 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347391 PEPMASS=941.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hyperin (delta mass: 478.0924 Da; putative annotation: N/A; putative formula: C27H18N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:10313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347391 SCANS=25852 53.8591 29.0 56.673302 32.0 56.702499 29.0 60.556301 32.0 64.732697 30.0 70.445999 35.0 91.777397 32.0 91.913101 59.0 97.651001 32.0 99.100502 35.0 99.5811 36.0 104.7061 36.0 114.715302 30.0 118.581001 37.0 120.036598 33.0 123.141502 35.0 151.003693 67.0 154.167892 39.0 163.113495 47.0 175.039703 54.0 178.998596 52.0 255.030396 49.0 271.025085 137.0 272.032501 45.0 288.417206 42.0 296.979401 45.0 300.027405 999.0 300.998413 237.0 301.034698 614.0 302.002502 79.0 302.038605 60.0 388.029297 41.0 400.709015 40.0 463.088715 144.0 466.524597 39.0 496.407288 41.0 503.411285 38.0 534.10321 37.0 639.132812 115.0 706.815186 40.0 784.168884 38.0 822.42749 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347392 PEPMASS=441.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 57.9557 Da; putative annotation: N/A; putative formula: CO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_E:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347392 SCANS=25853 71.012299 18.0 74.989502 21.0 86.989601 29.0 113.023201 11.0 129.0009 12.0 134.046097 999.0 135.050705 14.0 156.008896 32.0 175.042206 11.0 176.037796 28.0 188.037994 35.0 198.019897 27.0 226.015198 23.0 242.046707 18.0 248.059906 24.0 270.041992 16.0 383.114594 88.0 405.096497 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347393 PEPMASS=619.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hyperin (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:8501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347393 SCANS=25854 50.054901 36.0 51.615898 33.0 55.364399 32.0 56.441101 34.0 58.473499 39.0 60.916801 48.0 65.526497 38.0 75.642601 46.0 79.934799 43.0 88.964302 41.0 91.912399 63.0 91.914803 57.0 95.825302 53.0 121.029602 65.0 123.332397 49.0 126.905403 75.0 129.019394 53.0 139.165802 46.0 139.325699 50.0 151.003494 100.0 154.434296 44.0 165.055603 52.0 168.320999 48.0 169.014206 68.0 178.998199 127.0 182.647797 44.0 189.0401 45.0 213.056503 47.0 220.754395 48.0 255.030701 69.0 268.239105 50.0 271.024506 119.0 300.027313 999.0 301.034302 514.0 359.388702 53.0 362.09079 60.0 386.388397 67.0 395.081207 60.0 395.375092 62.0 463.088287 139.0 464.090912 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347394 PEPMASS=218.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 38.9776 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347394 SCANS=25855 56.210999 43.0 58.005798 68.0 59.013699 567.0 59.846298 44.0 65.358299 50.0 71.013901 530.0 75.008797 462.0 76.655998 47.0 79.957497 177.0 80.9655 48.0 81.9533 56.0 87.009003 61.0 89.024498 999.0 99.0065 50.0 101.024696 121.0 107.672096 45.0 108.878799 49.0 112.985603 68.0 113.024696 148.0 119.944901 41.0 136.076706 429.0 137.0802 610.0 141.016907 261.0 143.900497 48.0 151.001495 184.0 153.017197 93.0 155.108002 46.0 157.011902 201.0 161.046295 63.0 179.056305 117.0 217.036896 995.0 217.108002 267.0 218.010895 49.0 218.029495 459.0 218.039001 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347395 PEPMASS=675.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Coumaroylquinic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:6815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347395 SCANS=25856 119.050003 138.0 155.034698 17.0 163.039902 999.0 164.043198 86.0 169.014008 12.0 173.045395 33.0 191.055801 75.0 300.99881 12.0 337.092896 94.0 338.096985 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347396 PEPMASS=833.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 492.2921 Da; putative annotation: N/A; putative formula: C21H36N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347396 SCANS=25857 54.6451 42.0 55.003899 45.0 55.018101 46.0 59.012901 999.0 63.268398 37.0 71.013 686.0 72.992401 53.0 73.028603 102.0 82.643402 53.0 83.013199 47.0 85.024399 43.0 85.028801 240.0 87.008301 96.0 87.402702 56.0 87.408096 48.0 89.023804 406.0 90.172401 46.0 99.008797 64.0 101.024002 495.0 113.0243 287.0 113.045998 54.0 119.034798 186.0 119.907097 46.0 123.783501 47.0 125.0243 145.0 131.034897 85.0 143.034897 99.0 153.294098 50.0 161.045807 97.0 179.056198 120.0 185.585098 48.0 221.066498 246.0 339.737091 56.0 347.242096 59.0 383.116608 53.0 398.650696 53.0 509.291901 70.0 671.344482 115.0 735.530823 57.0 833.405518 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347397 PEPMASS=901.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[6-deoxy-.alpha.-L-mannopyranosyl-(1->6)]-.beta.-D-galactopyranoside (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347397 SCANS=25858 151.002701 32.0 178.997192 27.0 243.029907 23.0 254.022598 19.0 255.0298 99.0 256.0336 16.0 271.024902 250.0 272.030487 39.0 299.018707 17.0 300.027588 999.0 301.032288 198.0 302.036194 15.0 755.202698 79.0 756.210083 26.0 901.241882 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347398 PEPMASS=1067.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (delta mass: 534.2765 Da; putative annotation: N/A; putative formula: C28H42N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_RE10_01_8286:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347398 SCANS=25859 151.112198 12.0 173.133194 392.0 174.137497 15.0 191.144394 22.0 205.122894 31.0 223.134003 22.0 235.134003 68.0 253.144394 999.0 254.148102 67.0 489.287415 11.0 533.276428 149.0 534.280518 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347399 PEPMASS=1258.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Coumaroylquinic acid (delta mass: 920.9723 Da; putative annotation: N/A; putative formula: C64H124N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8338:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347399 SCANS=25860 111.045799 10.0 119.049698 176.0 155.036499 24.0 163.040405 999.0 164.044098 70.0 173.045303 64.0 191.054199 71.0 337.092712 195.0 338.094696 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347400 PEPMASS=371.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 30.0254 Da; putative annotation: N/A; putative formula: H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:8462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347400 SCANS=25861 53.0592 33.0 59.0131 999.0 60.947201 33.0 62.260601 37.0 64.236702 42.0 65.471199 42.0 71.013199 464.0 71.438103 37.0 72.191399 42.0 78.585197 39.0 83.013199 61.0 85.029099 78.0 87.0084 41.0 89.024002 871.0 91.913803 58.0 93.995201 35.0 97.205002 38.0 97.950897 37.0 101.024101 521.0 109.029198 92.0 113.0243 312.0 119.034698 330.0 120.396103 41.0 125.024002 47.0 135.045105 181.0 155.473801 50.0 161.024094 317.0 161.060699 247.0 162.032104 42.0 163.039993 116.0 164.559799 46.0 174.955795 92.0 175.040207 59.0 177.055801 109.0 179.055496 54.0 191.071198 45.0 192.042999 53.0 193.050598 79.0 205.050598 86.0 315.014893 54.0 315.173706 48.0 341.104187 79.0 371.134491 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347401 PEPMASS=661.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitexin 4-O-glucoside (delta mass: 67.9892 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347401 SCANS=25862 59.012199 46.0 71.012299 43.0 89.023003 39.0 96.958702 119.0 99.379799 11.0 101.023201 34.0 108.277901 11.0 112.984398 14.0 113.023003 18.0 119.033501 16.0 141.731293 14.0 155.002304 11.0 162.124695 11.0 200.274307 11.0 213.4384 14.0 293.04541 999.0 305.043488 17.0 310.644806 13.0 311.055603 112.0 333.038605 44.0 413.087585 430.0 427.163086 13.0 593.150696 157.0 615.122498 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347402 PEPMASS=637.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 296.1905 Da; putative annotation: N/A; putative formula: C17H29O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:13234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347402 SCANS=25863 56.249199 73.0 59.013 859.0 60.520401 75.0 70.382797 81.0 71.0131 408.0 74.485603 106.0 87.008499 115.0 89.023903 999.0 91.913902 313.0 101.024101 342.0 112.985703 142.0 113.0243 366.0 119.034897 408.0 130.394608 101.0 159.915207 92.0 179.055298 112.0 188.998398 95.0 277.21759 285.0 341.109406 161.0 410.329987 131.0 425.0047 115.0 510.601593 100.0 568.460022 106.0 585.913086 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347403 PEPMASS=365.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ302152 Flufenamic acid|Arlef|2-[3-(trifluoromethyl)anilino]benzoic acid (delta mass: 84.9781 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:8571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347403 SCANS=25864 61.987801 93.0 176.050903 23.0 196.057205 15.0 216.063202 56.0 234.053406 21.0 236.0448 18.0 236.069504 999.0 237.072495 17.0 280.059296 73.0 297.152893 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347404 PEPMASS=422.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347404 SCANS=25865 61.987 146.0 72.991699 147.0 123.0438 45.0 133.028198 46.0 135.0439 111.0 161.0233 999.0 179.033997 167.0 197.044601 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347405 PEPMASS=322.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 63.0234 Da; putative annotation: N/A; putative formula: C3HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:6032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347405 SCANS=25866 57.0336 59.0 59.011799 48.0 61.987099 59.0 63.991402 48.0 68.022598 48.0 71.564499 48.0 78.956703 999.0 82.029297 48.0 86.021301 48.0 96.964104 478.0 97.375603 48.0 97.769798 48.0 103.034599 48.0 110.034103 48.0 112.298203 48.0 113.0261 48.0 115.013 48.0 118.949699 48.0 124.036598 48.0 125.032402 48.0 128.031296 48.0 129.020706 48.0 136.025406 59.0 138.983398 113.0 147.026001 59.0 148.997406 48.0 150.975006 59.0 154.041702 48.0 154.967499 48.0 156.934906 48.0 159.038696 48.0 160.956802 59.0 168.992493 59.0 177.990005 48.0 181.072495 48.0 188.002304 48.0 192.985306 48.0 196.107895 48.0 199.005707 48.0 201.980606 48.0 203.994904 48.0 208.021103 48.0 211.001205 59.0 241.015701 113.0 258.246002 48.0 259.028015 113.0 273.02301 48.0 275.807404 48.0 276.192596 48.0 322.041199 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347406 PEPMASS=493.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 147.0545 Da; putative annotation: N/A; putative formula: C6H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347406 SCANS=25867 78.959099 999.0 92.025398 19.0 96.969597 87.0 107.036301 42.0 134.047394 95.0 346.056091 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347407 PEPMASS=662.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.5505 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_cell_15_MSMS:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347407 SCANS=25868 62.964001 16.0 78.959099 999.0 96.969597 84.0 107.036598 14.0 134.047195 131.0 158.9254 161.0 174.979904 16.0 272.957611 28.0 328.047394 14.0 540.053528 75.0 541.0578 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347408 PEPMASS=577.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 402.3496 Da; putative annotation: N/A; putative formula: C27H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_75_03:scan:3368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347408 SCANS=25869 55.017799 11.0 57.033401 49.0 59.0126 53.0 67.370102 75.0 67.371902 17.0 69.033302 10.0 71.012604 88.0 72.991898 49.0 75.007599 999.0 83.012703 36.0 85.028297 650.0 87.007599 49.0 95.012703 102.0 99.007599 56.0 103.002403 33.0 112.015701 38.0 113.023399 698.0 115.002602 15.0 116.010498 35.0 117.018402 44.0 129.018295 84.0 130.997696 35.0 149.247299 12.0 157.013397 132.0 157.833603 11.0 175.0242 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347409 PEPMASS=917.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[6-deoxy-.alpha.-L-mannopyranosyl-(1->6)]-.beta.-D-galactopyranoside (delta mass: 162.0327 Da; putative annotation: N/A; putative formula: C2H6N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347409 SCANS=25870 151.002502 37.0 161.0233 20.0 178.998093 40.0 243.029404 19.0 255.029694 93.0 256.034302 12.0 271.024811 194.0 272.029694 38.0 299.020111 24.0 300.027496 999.0 301.032196 196.0 755.20343 139.0 756.209717 54.0 917.235596 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347410 PEPMASS=681.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-p-Coumaroylquinic acid (delta mass: 344.1254 Da; putative annotation: N/A; putative formula: C11H24N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:7537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347410 SCANS=25871 87.008499 21.0 93.0345 88.0 111.045197 18.0 163.039993 53.0 173.045303 95.0 191.056107 999.0 192.059494 72.0 337.092987 158.0 338.096313 21.0 345.133911 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347411 PEPMASS=235.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 45.0101 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347411 SCANS=25872 59.8988 12.0 87.925201 52.0 103.920097 101.0 106.943398 23.0 123.945999 12.0 145.930298 23.0 146.9384 48.0 148.052704 11.0 161.024307 41.0 174.031799 32.0 175.039795 54.0 176.047607 293.0 177.050903 31.0 189.055405 999.0 190.058701 125.0 190.928299 18.0 191.071106 886.0 192.076004 87.0 208.037292 12.0 216.989395 13.0 217.084 22.0 235.060806 380.0 235.094604 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347412 PEPMASS=919.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Wogonoside (delta mass: 460.105 Da; putative annotation: N/A; putative formula: C30H21OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347412 SCANS=25873 52.758598 13.0 59.014599 38.0 71.014297 41.0 75.009399 32.0 85.029999 159.0 95.014503 60.0 99.009399 54.0 103.004898 25.0 113.005302 25.0 113.0252 375.0 115.005096 20.0 117.0205 41.0 129.018097 20.0 147.368896 13.0 175.025208 128.0 268.039001 101.0 283.0625 999.0 283.143799 30.0 459.094086 107.0 607.916016 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347413 PEPMASS=361.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8,16-dihydroxyserrulat-19-oic acid (delta mass: 28.172 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347413 SCANS=25874 143.050598 12.0 145.067993 25.0 159.081207 183.0 160.086594 96.0 161.090393 46.0 173.068405 18.0 174.067703 33.0 175.075394 145.0 176.082199 23.0 177.062302 12.0 187.090805 25.0 188.086899 16.0 189.055206 14.0 190.065994 13.0 192.078003 14.0 203.070496 16.0 215.104996 12.0 271.209595 17.0 272.192413 13.0 273.182587 13.0 274.187988 11.0 285.184906 18.0 287.194092 92.0 288.210297 33.0 289.214813 999.0 290.219604 243.0 291.212311 28.0 315.194885 20.0 317.205688 37.0 318.207397 26.0 333.203491 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347414 PEPMASS=498.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 175.0488 Da; putative annotation: N/A; putative formula: C7H13NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd_20211214104940:scan:3259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347414 SCANS=25875 50.736099 26.0 53.4893 28.0 60.2547 23.0 78.959099 999.0 79.279297 29.0 82.6595 27.0 96.969597 414.0 111.019897 91.0 116.087502 29.0 138.980103 32.0 140.683807 26.0 143.576996 26.0 150.980301 28.0 152.531601 25.0 154.471405 26.0 184.1315 27.0 211.001694 56.0 252.358597 27.0 303.222809 31.0 323.029114 198.0 340.105011 28.0 423.08551 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347415 PEPMASS=351.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 5-phosphate (delta mass: 122.0297 Da; putative annotation: N/A; putative formula: C6H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347415 SCANS=25876 59.013 18.0 71.012802 11.0 72.992798 11.0 78.957802 999.0 78.968597 41.0 78.973602 29.0 85.028999 14.0 87.007301 29.0 96.968102 335.0 138.979202 18.0 139.031006 150.0 150.979599 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347416 PEPMASS=188.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 11.0017 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:4619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347416 SCANS=25877 59.012501 14.0 68.871002 13.0 72.973198 13.0 85.928596 53.0 87.007401 49.0 87.924004 78.0 88.932098 12.0 89.023102 15.0 100.912903 20.0 100.952202 264.0 100.9589 11.0 101.923599 62.0 101.950699 28.0 102.922203 11.0 103.918999 515.0 104.920197 10.0 104.926804 108.0 105.934601 16.0 106.942101 26.0 115.919601 350.0 116.963203 105.0 121.949898 22.0 123.945602 36.0 126.099503 11.0 142.982193 11.0 144.896698 23.0 144.930603 10.0 144.9422 122.0 144.958405 999.0 145.940796 19.0 160.892197 37.0 177.956299 64.0 188.100693 10.0 188.9207 12.0 188.9487 52.0 189.055603 10.0 189.076202 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347417 PEPMASS=367.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Prostaglandin E1 (delta mass: 14.0163 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:PTG_T2_2:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347417 SCANS=25878 109.066101 43.0 113.097504 82.0 123.081802 23.0 137.097504 60.0 161.097305 10.0 163.113205 18.0 177.128906 29.0 185.118607 13.0 191.144608 120.0 209.118805 70.0 217.123901 40.0 219.175903 79.0 221.118805 63.0 223.134293 86.0 235.134506 392.0 245.191406 11.0 255.212906 14.0 271.207489 12.0 273.222992 406.0 275.202301 13.0 299.202087 20.0 317.213013 999.0 335.223602 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347418 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetylglutamine (delta mass: 291.8963 Da; putative annotation: N/A; putative formula: C12H4O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347418 SCANS=25879 109.039299 25.0 125.034302 20.0 127.050003 151.0 128.033997 52.0 145.060699 999.0 146.064606 55.0 263.104004 152.0 264.107391 24.0 281.060486 12.0 549.197693 42.0 550.200378 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347419 PEPMASS=213.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 88.1508 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347419 SCANS=25880 82.962997 55.0 97.122902 136.0 102.618301 82.0 103.6091 43.0 109.112099 182.0 110.2006 28.0 111.201599 28.0 112.1502 33.0 124.020103 37.0 125.037498 60.0 128.107498 71.0 131.057098 127.0 132.237595 131.0 136.942795 52.0 139.100906 76.0 145.278503 38.0 151.193207 323.0 153.082108 70.0 154.138504 110.0 155.179901 586.0 156.141205 46.0 158.243805 34.0 169.190399 999.0 170.252106 107.0 171.150101 215.0 183.194595 47.0 186.165497 211.0 195.103607 801.0 196.147903 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347420 PEPMASS=661.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A6 (delta mass: 113.9944 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347420 SCANS=25881 112.933502 31.0 112.9347 90.0 112.935799 164.0 112.936897 230.0 112.938103 196.0 112.939201 117.0 112.940399 42.0 112.983299 17.0 112.984398 28.0 112.985603 32.0 112.986702 22.0 112.999298 16.0 179.053497 22.0 179.055695 31.0 179.057999 25.0 205.034607 26.0 205.037399 40.0 205.040207 91.0 205.042892 271.0 205.0457 586.0 205.048492 929.0 205.0513 999.0 205.054092 669.0 205.0569 338.0 205.059601 82.0 206.049194 29.0 206.052002 47.0 206.054794 50.0 206.057602 32.0 223.054306 49.0 223.057495 90.0 223.060593 127.0 223.063797 110.0 223.066895 65.0 223.070099 24.0 341.096497 28.0 341.102509 51.0 341.10849 70.0 341.11441 58.0 341.120392 34.0 367.095795 24.0 367.102509 31.0 367.109192 25.0 547.129028 22.0 547.141113 70.0 547.15332 122.0 547.165405 162.0 547.177612 129.0 547.189697 76.0 547.201782 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347421 PEPMASS=1288.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 921.0271 Da; putative annotation: N/A; putative formula: C35H23N9O14S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347421 SCANS=25882 93.035698 30.0 111.044701 15.0 134.037506 75.0 137.0242 27.0 155.033707 47.0 173.045807 999.0 174.049393 38.0 193.050705 184.0 367.105286 180.0 368.111206 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347422 PEPMASS=773.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 264.2464 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347422 SCANS=25883 78.959 999.0 96.969803 78.0 150.980804 10.0 152.996201 203.0 171.006897 10.0 267.233612 23.0 281.249207 51.0 738.508118 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347423 PEPMASS=197.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gentisic acid - 40.0 eV (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347423 SCANS=25884 65.003304 13.0 81.0345 27.0 91.018898 45.0 99.045403 12.0 108.021698 309.0 109.029503 999.0 109.033997 33.0 109.036003 27.0 147.898499 13.0 147.907394 17.0 147.916794 24.0 147.9263 22.0 147.936005 16.0 151.061096 37.0 153.019196 69.0 153.056198 10.0 173.499298 15.0 197.009201 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347424 PEPMASS=579.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 238.1217 Da; putative annotation: N/A; putative formula: C14H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347424 SCANS=25885 53.822701 21.0 55.0173 33.0 57.033001 26.0 59.012402 993.0 59.131901 22.0 64.8032 24.0 69.239098 30.0 71.012398 706.0 71.204697 24.0 72.991699 38.0 73.027901 75.0 83.012299 67.0 85.028 127.0 85.577301 24.0 87.007202 159.0 89.023003 999.0 95.012398 69.0 99.007301 40.0 101.023003 744.0 110.036598 29.0 113.023201 512.0 119.033798 535.0 125.023003 97.0 131.033997 53.0 137.023605 36.0 143.033905 113.0 149.045197 41.0 161.044403 174.0 166.062393 349.0 179.055603 134.0 181.086304 749.0 221.0672 39.0 235.082306 66.0 241.824097 29.0 245.066605 36.0 289.070587 56.0 289.931885 32.0 323.098999 67.0 338.552612 33.0 397.136505 211.0 417.178192 77.0 579.228027 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347425 PEPMASS=595.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5'-Methylthioinosine (delta mass: 298.0638 Da; putative annotation: N/A; putative formula: C13H10N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:6376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347425 SCANS=25886 75.008102 28.0 89.023903 12.0 135.0298 999.0 135.044296 29.0 136.033096 44.0 161.0242 18.0 177.019302 19.0 179.034698 68.0 180.0383 11.0 221.009003 33.0 264.998901 24.0 297.061615 98.0 298.065002 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347426 PEPMASS=753.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 386.1958 Da; putative annotation: N/A; putative formula: C21H30N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:7699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347426 SCANS=25887 71.013298 11.0 93.034401 39.0 111.045097 11.0 125.024399 12.0 134.037399 39.0 137.024506 27.0 149.060699 10.0 155.035004 33.0 169.014404 11.0 173.045502 999.0 174.048798 71.0 193.050598 148.0 194.053894 23.0 300.998413 14.0 367.10321 123.0 368.105804 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347427 PEPMASS=498.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 267.2592 Da; putative annotation: N/A; putative formula: C17H33NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347427 SCANS=25888 202.026596 999.0 203.030502 120.0 204.0289 17.0 213.055099 65.0 214.056702 11.0 225.156601 36.0 267.071503 13.0 268.076691 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347428 PEPMASS=335.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8,17-dihydroxyserrulat-14-en-19-oic acid (delta mass: 4.1666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347428 SCANS=25889 143.050903 83.0 144.058395 15.0 145.065704 80.0 146.078094 14.0 147.0401 12.0 157.065308 84.0 159.081299 859.0 160.088303 286.0 161.096802 526.0 162.097305 62.0 163.092407 18.0 173.093307 48.0 174.071701 37.0 175.075806 417.0 176.082108 36.0 177.058502 38.0 187.111603 209.0 188.118301 33.0 189.113297 12.0 191.067001 21.0 193.082199 12.0 203.072403 20.0 213.123596 15.0 227.146805 11.0 241.166199 13.0 245.159607 24.0 253.158707 27.0 255.164993 28.0 257.188385 145.0 269.189392 550.0 270.192505 113.0 271.172485 42.0 272.173004 11.0 273.184906 26.0 275.166901 10.0 285.18399 109.0 286.188385 26.0 287.200012 999.0 288.201294 177.0 289.200714 31.0 291.192108 101.0 292.197113 17.0 331.191193 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347429 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 102.1663 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_214_NEG_17Oct16_Lola-WCSH8005:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347429 SCANS=25890 57.0546 15.0 59.057899 17.0 86.949898 29.0 97.141098 13.0 99.176201 21.0 101.186302 21.0 113.318802 13.0 115.198601 64.0 121.363403 11.0 123.198196 31.0 125.041397 137.0 127.182198 169.0 129.130005 65.0 137.196503 30.0 139.240295 120.0 141.166504 62.0 145.184601 217.0 153.330399 77.0 155.106903 25.0 165.314301 197.0 167.193497 316.0 169.216599 291.0 183.204193 999.0 184.292007 46.0 185.096893 67.0 191.332703 11.0 197.214706 52.0 199.459793 21.0 204.326294 36.0 207.239899 14.0 209.220505 689.0 227.5103 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347430 PEPMASS=273.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 14.1234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347430 SCANS=25891 59.0126 211.0 60.7981 23.0 67.723396 25.0 70.903999 25.0 71.012398 41.0 71.504097 24.0 72.991798 47.0 77.904404 23.0 78.957802 409.0 83.048698 28.0 85.028198 49.0 88.029099 26.0 96.9589 903.0 96.9683 100.0 99.0439 29.0 101.023201 43.0 101.949402 24.0 111.043602 35.0 121.064598 44.0 123.080299 31.0 130.086197 297.0 130.933594 26.0 138.969498 64.0 153.065796 24.0 197.128403 96.0 198.991806 26.0 218.383804 104.0 218.397095 213.0 241.001907 56.0 241.118607 87.0 260.961487 28.0 273.028412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347431 PEPMASS=375.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347431 SCANS=25892 57.231602 10.0 65.759903 12.0 73.195297 11.0 98.334702 13.0 102.955498 71.0 105.325699 15.0 105.700996 12.0 112.9842 24.0 119.049004 999.0 119.299103 13.0 143.049103 656.0 148.307907 14.0 158.208206 13.0 187.0392 509.0 200.179993 13.0 200.594894 14.0 209.081497 24.0 221.082901 13.0 228.860001 16.0 252.852295 14.0 266.989014 17.0 307.09729 106.0 354.979187 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347432 PEPMASS=687.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 376.1891 Da; putative annotation: N/A; putative formula: C14H28N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347432 SCANS=25893 52.464802 17.0 63.790699 17.0 71.047096 16.0 76.413902 21.0 77.769501 19.0 83.049797 415.0 93.034302 111.0 108.649902 18.0 109.029404 46.0 110.8647 18.0 110.998199 17.0 111.172401 20.0 112.985703 20.0 113.777298 20.0 121.029404 237.0 122.0326 20.0 123.4543 22.0 125.0243 23.0 127.345901 20.0 150.811996 19.0 169.014099 32.0 180.641998 19.0 189.091904 152.0 190.095505 34.0 201.113403 24.0 205.086807 114.0 208.479004 22.0 219.261597 21.0 221.1185 100.0 243.566696 19.0 246.009003 18.0 252.0065 20.0 261.389099 20.0 311.128387 151.0 312.132294 26.0 327.123108 28.0 343.154694 999.0 343.213013 36.0 344.158203 227.0 404.970215 22.0 529.442505 23.0 578.231995 22.0 684.47522 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347433 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 115.9743 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:5870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347433 SCANS=25894 54.9081 43.0 56.523499 33.0 56.619202 36.0 59.000301 35.0 63.812599 42.0 71.679398 42.0 72.391403 40.0 87.0084 53.0 91.914001 98.0 99.803001 42.0 112.322601 46.0 116.026901 41.0 125.126602 46.0 130.055405 46.0 140.564499 50.0 154.062103 46.0 163.039505 52.0 173.882004 55.0 174.335205 44.0 180.138794 43.0 191.034805 76.0 214.925903 61.0 219.029999 59.0 235.024902 134.0 251.661194 41.0 263.019501 999.0 263.032898 84.0 264.02301 154.0 276.390686 46.0 287.478912 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347434 PEPMASS=571.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 342.1152 Da; putative annotation: N/A; putative formula: C17H18N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_G1-G12_NEG:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347434 SCANS=25895 54.445202 19.0 55.878399 19.0 55.879902 18.0 68.780296 20.0 71.301498 19.0 72.920799 18.0 78.958603 175.0 84.362099 22.0 96.142601 20.0 96.969101 999.0 108.603302 20.0 110.417503 25.0 124.264397 21.0 138.980499 116.0 139.046997 20.0 145.316406 18.0 145.796295 18.0 166.877197 19.0 173.516907 41.0 173.525696 151.0 175.6203 21.0 192.991104 36.0 229.010803 170.0 521.073486 22.0 565.445496 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347435 PEPMASS=495.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 154.1351 Da; putative annotation: N/A; putative formula: C10H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347435 SCANS=25896 59.012501 260.0 71.012604 223.0 73.028198 66.0 80.673203 34.0 85.028297 95.0 89.0233 273.0 101.023399 232.0 110.113899 45.0 113.0233 115.0 119.033897 151.0 119.592102 42.0 126.570801 36.0 141.127594 46.0 144.941101 41.0 147.065598 54.0 161.023697 81.0 165.075897 302.0 171.138504 106.0 185.117493 999.0 186.120895 87.0 194.2686 38.0 199.133606 199.0 201.4552 40.0 218.484802 41.0 227.128906 184.0 309.120789 238.0 327.130615 200.0 495.245789 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347436 PEPMASS=248.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 42.0532 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347436 SCANS=25897 119.035599 107.0 120.0196 15.0 162.041595 999.0 164.058197 12.0 204.052399 54.0 205.060196 226.0 206.032303 78.0 206.067993 64.0 248.078903 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347437 PEPMASS=194.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 45.0573 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347437 SCANS=25898 57.033501 34.0 59.012798 784.0 71.012802 422.0 72.992104 24.0 75.007698 499.0 80.964203 18.0 85.028397 77.0 87.007698 236.0 89.023399 999.0 99.007698 176.0 101.023399 72.0 113.0233 79.0 119.033798 23.0 129.018295 594.0 131.033798 67.0 148.032104 34.0 149.044403 82.0 150.054993 42.0 159.029007 63.0 177.039597 108.0 194.045197 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347438 PEPMASS=462.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 283.1045 Da; putative annotation: N/A; putative formula: C17H19NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347438 SCANS=25899 53.120998 90.0 53.284 90.0 59.012901 489.0 59.533798 89.0 71.012802 420.0 72.450798 107.0 74.355904 98.0 79.135803 107.0 89.023499 999.0 89.239899 99.0 93.698502 101.0 101.023903 137.0 113.023102 156.0 114.054703 127.0 114.824303 115.0 118.636803 109.0 119.033997 188.0 128.034393 423.0 149.044601 174.0 156.433594 106.0 165.054398 155.0 179.055496 145.0 196.015503 93.0 218.091599 162.0 233.524796 96.0 262.028198 97.0 270.144592 160.0 300.155792 335.0 300.189911 129.0 306.231903 99.0 342.167603 175.0 372.175201 601.0 462.207886 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347439 PEPMASS=276.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 141.83 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_05:scan:3052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347439 SCANS=25900 78.964699 30.0 121.119904 42.0 127.148499 101.0 133.985794 173.0 135.022903 78.0 146.854095 49.0 148.199799 10.0 165.046402 17.0 174.934906 39.0 189.179993 10.0 194.996994 29.0 201.253601 11.0 204.001205 18.0 205.077499 126.0 207.919907 434.0 208.892807 206.0 212.773895 22.0 213.281494 14.0 214.180099 31.0 215.128494 49.0 229.810303 522.0 230.914703 112.0 232.0047 240.0 232.844604 999.0 233.864197 53.0 276.202911 26.0 276.783691 12.0 277.316406 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347440 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 36.0828 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_04:scan:3896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347440 SCANS=25901 59.012299 824.0 59.014999 16.0 59.015701 21.0 61.177502 18.0 71.012299 689.0 75.712898 19.0 85.028 35.0 87.007103 25.0 89.022797 897.0 101.022903 134.0 113.022697 222.0 116.070099 248.0 119.032997 32.0 124.127602 18.0 125.023499 18.0 143.033401 66.0 171.148804 375.0 179.055099 179.0 193.343002 20.0 200.972305 23.0 215.008606 252.0 215.031601 120.0 215.051407 18.0 215.138794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347441 PEPMASS=603.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 262.3168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347441 SCANS=25902 59.013 456.0 61.9874 78.0 66.007004 57.0 66.146202 62.0 71.013 423.0 72.640297 72.0 87.008301 242.0 89.023903 746.0 89.258698 57.0 91.914497 94.0 101.024101 349.0 112.985397 136.0 113.0243 320.0 119.034599 352.0 125.0243 80.0 136.924698 75.0 143.034302 101.0 145.029099 76.0 161.045593 75.0 171.102707 192.0 179.056107 194.0 183.138901 122.0 197.118103 156.0 211.134399 113.0 249.573807 85.0 275.201202 131.0 279.232605 999.0 280.235809 300.0 291.196411 151.0 293.2117 523.0 294.2146 137.0 309.206909 341.0 310.210297 130.0 319.497894 64.0 341.108612 171.0 450.161102 76.0 490.46759 75.0 492.497711 76.0 513.745972 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347442 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 254.0946 Da; putative annotation: N/A; putative formula: C16H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F10:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347442 SCANS=25903 59.013199 811.0 65.464104 78.0 65.876404 98.0 66.182098 80.0 69.336502 100.0 71.013397 413.0 88.174896 103.0 89.0242 999.0 91.217201 106.0 101.024597 384.0 105.925301 94.0 113.024597 322.0 119.035004 249.0 153.019806 234.0 153.825897 116.0 157.697098 114.0 161.045502 124.0 166.028305 173.0 179.056793 191.0 181.051605 311.0 186.478302 110.0 233.081894 119.0 257.087708 114.0 341.103394 174.0 342.107208 254.0 357.131195 196.0 372.152893 518.0 561.604126 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347443 PEPMASS=497.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 266.0543 Da; putative annotation: N/A; putative formula: C13H17P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347443 SCANS=25904 158.038101 15.0 202.026505 999.0 203.028702 132.0 204.0336 16.0 213.053696 55.0 267.069 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347444 PEPMASS=308.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine; LC-tDDA; CE20 (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_16:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347444 SCANS=25905 59.012699 70.0 61.987202 98.0 124.006203 25.0 134.046204 999.0 143.990402 18.0 226.881699 14.0 248.078705 40.0 307.852386 21.0 308.116913 71.0 308.135101 18.0 308.15271 49.0 308.266815 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347445 PEPMASS=329.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Iodo-1H-indole-2-carboxylic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P5_A1-A12_NEG:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347445 SCANS=25906 126.899399 50.0 126.904404 999.0 159.032501 14.0 173.522507 106.0 285.936401 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347446 PEPMASS=477.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 302.1352 Da; putative annotation: Valproic acid .beta.-D-glucuronide; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347446 SCANS=25907 57.033798 161.0 57.034199 148.0 59.013302 118.0 71.012199 228.0 71.012802 432.0 71.013298 625.0 71.013901 554.0 71.014503 340.0 71.014999 143.0 72.991898 209.0 72.9925 329.0 72.992996 333.0 72.993599 216.0 75.007401 166.0 75.008102 267.0 75.008698 281.0 75.0093 186.0 85.027603 259.0 85.028297 536.0 85.029099 829.0 85.0298 818.0 85.030502 525.0 85.031303 251.0 87.008102 135.0 87.008904 150.0 95.012802 157.0 95.013603 223.0 95.014503 192.0 95.015404 116.0 99.007797 138.0 99.008698 174.0 99.009697 130.0 107.048401 123.0 107.0495 197.0 107.050499 206.0 107.051598 136.0 113.0215 285.0 113.022598 617.0 113.023804 974.0 113.024902 999.0 113.026001 653.0 113.027199 323.0 175.023804 130.0 175.026001 128.0 279.133514 125.0 279.137909 131.0 301.122589 111.0 301.127594 182.0 301.132507 199.0 301.137512 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347447 PEPMASS=189.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 20.0298 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_1:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347447 SCANS=25908 72.004799 19.0 74.020401 70.0 82.0252 139.0 84.040802 44.0 86.019897 16.0 98.055901 10.0 100.035004 75.0 112.034401 33.0 126.050201 12.0 127.045403 41.0 128.029205 164.0 141.060303 43.0 143.075806 54.0 145.091202 18.0 153.059998 309.0 154.064301 18.0 169.054504 80.0 171.070099 999.0 172.053894 17.0 172.0737 39.0 189.080002 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347448 PEPMASS=857.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillide (delta mass: 486.2514 Da; putative annotation: N/A; putative formula: C22H38N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8420:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347448 SCANS=25909 107.048897 45.0 135.043594 999.0 136.047897 18.0 253.046997 12.0 271.058899 16.0 282.051514 33.0 309.150787 35.0 327.15921 65.0 371.149414 192.0 372.150696 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347449 PEPMASS=467.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 236.0518 Da; putative annotation: N/A; putative formula: C5H4N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ga.mo._SPIL_dRT_1-A,4_01_18259:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347449 SCANS=25910 158.037094 18.0 202.027405 999.0 203.031006 135.0 204.032898 15.0 213.055405 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347450 PEPMASS=832.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 491.4755 Da; putative annotation: N/A; putative formula: C27H57N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:12821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347450 SCANS=25911 59.013599 999.0 59.017101 48.0 67.0177 31.0 71.013603 525.0 73.029297 112.0 83.014198 37.0 85.029602 91.0 86.681602 33.0 89.0242 846.0 101.0242 545.0 113.017899 30.0 113.024399 334.0 119.034897 197.0 131.0354 59.0 143.034698 110.0 149.046295 43.0 161.045395 129.0 178.279205 69.0 178.294495 44.0 179.056107 198.0 237.288696 36.0 244.798294 31.0 255.233994 48.0 264.931793 38.0 280.265686 50.0 307.175903 42.0 508.475586 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347451 PEPMASS=331.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylacetyl-L-glutamine (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:2389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347451 SCANS=25912 74.024399 17.0 84.045303 51.0 97.040604 12.0 98.024399 12.0 99.055901 12.0 101.071899 36.0 107.024902 26.0 109.040497 71.0 125.0354 66.0 127.051003 331.0 128.035095 136.0 145.0616 999.0 184.043304 37.0 263.102997 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347452 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 184.0735 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347452 SCANS=25913 57.033199 14.0 59.012501 590.0 71.008499 15.0 71.012497 305.0 72.991699 24.0 85.028099 32.0 89.023102 196.0 95.085297 16.0 101.023102 18.0 113.023003 16.0 131.033798 22.0 132.0439 12.0 139.074799 83.0 149.0439 16.0 157.085693 26.0 160.039001 31.0 183.065094 57.0 204.0289 11.0 289.129303 124.0 333.118896 999.0 333.149597 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347453 PEPMASS=542.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 196.0591 Da; putative annotation: N/A; putative formula: C9H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347453 SCANS=25914 64.645599 16.0 65.303703 17.0 78.959099 999.0 78.963699 32.0 83.096298 18.0 87.578003 17.0 88.142601 15.0 91.204697 16.0 91.865799 32.0 96.969803 148.0 107.036301 25.0 134.047104 133.0 142.854294 17.0 299.116608 17.0 346.05661 149.0 364.27359 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347454 PEPMASS=687.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 341.1344 Da; putative annotation: N/A; putative formula: C14H23N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347454 SCANS=25915 78.959 999.0 91.865303 12.0 96.969597 191.0 134.047302 147.0 140.011902 10.0 150.980103 15.0 214.0495 11.0 346.055389 127.0 347.057404 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347455 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 162.062 Da; putative annotation: N/A; putative formula: C9H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347455 SCANS=25916 68.229797 19.0 135.044205 999.0 161.023499 33.0 167.034103 19.0 179.0345 89.0 203.034698 30.0 297.099487 15.0 341.088989 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347456 PEPMASS=459.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 230.018 Da; putative annotation: N/A; putative formula: C9H13OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_G1-G12_NEG:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347456 SCANS=25917 78.958603 215.0 96.964203 31.0 96.965797 53.0 96.969101 999.0 99.925903 28.0 116.923599 14.0 116.927902 303.0 117.928802 28.0 138.979599 156.0 173.520706 71.0 173.529907 12.0 192.991592 20.0 229.011093 142.0 318.773193 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347457 PEPMASS=501.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347457 SCANS=25918 52.0597 51.0 56.589401 55.0 58.6605 53.0 59.011299 65.0 59.013901 999.0 60.3923 50.0 68.366798 53.0 71.013901 312.0 73.029404 263.0 78.959099 151.0 83.013603 116.0 83.917999 55.0 85.0298 141.0 89.024498 158.0 91.460899 468.0 96.969803 72.0 101.024597 226.0 113.0243 126.0 119.035103 107.0 125.0243 79.0 133.180298 70.0 134.044006 68.0 135.066605 187.0 153.568604 58.0 157.034393 58.0 177.077194 109.0 198.7005 70.0 204.669296 78.0 279.108307 214.0 297.118988 222.0 337.6539 64.0 399.376312 73.0 462.215515 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347458 PEPMASS=831.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Luteolin 7-glucuronide (delta mass: 370.1991 Da; putative annotation: N/A; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:9542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347458 SCANS=25919 57.033699 13.0 59.013 55.0 71.0131 63.0 75.008202 22.0 85.0289 127.0 87.008202 12.0 95.013496 41.0 99.0084 32.0 103.003403 21.0 111.008598 11.0 113.0243 270.0 114.027702 13.0 115.003601 25.0 117.019096 21.0 129.019302 14.0 175.024704 49.0 197.060898 10.0 229.050598 24.0 257.046204 23.0 285.040405 999.0 286.043701 161.0 461.071991 111.0 462.076813 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347459 PEPMASS=601.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Carbamimidoyl-N2-((4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl)lysine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:3309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347459 SCANS=25920 70.028801 12.0 143.117401 35.0 145.097 222.0 155.117706 104.0 168.113693 22.0 170.092606 115.0 180.113297 18.0 185.140701 18.0 187.119598 979.0 197.140396 21.0 199.108002 122.0 212.103897 52.0 217.118896 104.0 224.103607 72.0 229.130203 245.0 241.130295 623.0 242.114899 46.0 246.085007 28.0 259.1409 999.0 263.112213 20.0 485.347992 10.0 533.370911 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347460 PEPMASS=647.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Narirutin (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347460 SCANS=25921 93.033203 16.0 96.958603 23.0 119.048798 45.0 150.990906 19.0 151.002502 230.0 165.018097 11.0 175.002197 13.0 177.018402 23.0 193.013397 19.0 271.061096 999.0 293.043213 147.0 295.060913 24.0 313.071198 21.0 579.170471 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347461 PEPMASS=772.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 593.5029 Da; putative annotation: N/A; putative formula: C37H71NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:9163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347461 SCANS=25922 55.077301 44.0 59.012501 796.0 60.928398 46.0 61.349701 45.0 65.433296 43.0 70.624603 43.0 70.951202 116.0 70.954803 66.0 71.012497 450.0 72.991898 63.0 78.957603 81.0 80.730003 45.0 83.367401 48.0 89.023102 272.0 96.778702 53.0 101.023003 113.0 102.794502 55.0 104.004997 47.0 113.023201 142.0 119.033203 152.0 142.673904 52.0 143.0345 61.0 179.054092 83.0 195.118301 51.0 242.020294 50.0 271.228302 90.0 301.479401 56.0 325.315887 52.0 546.490479 264.0 564.497803 162.0 726.553223 999.0 752.460022 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347462 PEPMASS=619.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitexin-2''-O-rhamnoside (delta mass: 42.0135 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347462 SCANS=25923 50.566799 23.0 59.014099 105.0 71.014198 13.0 89.024803 13.0 101.024696 14.0 269.046204 21.0 281.0466 13.0 282.052704 22.0 283.061707 20.0 293.046692 999.0 311.057312 176.0 323.057709 29.0 335.056091 23.0 341.06781 36.0 377.066986 10.0 395.077606 36.0 413.089111 20.0 455.099792 473.0 457.114685 34.0 559.1474 109.0 619.169128 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347463 PEPMASS=242.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IAN - 40.0 eV (delta mass: 87.9166 Da; putative annotation: N/A; putative formula: CH-1O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347463 SCANS=25924 57.033501 55.0 59.012798 83.0 67.017899 881.0 69.0336 16.0 71.012703 25.0 71.049004 32.0 72.992104 56.0 73.028503 40.0 75.007896 17.0 81.033501 20.0 83.012802 31.0 83.049103 64.0 85.028603 29.0 87.007797 43.0 95.049004 29.0 97.028503 21.0 97.064796 34.0 99.044098 22.0 109.065102 35.0 111.007797 999.0 111.044296 27.0 111.080498 113.0 113.0233 23.0 113.059799 24.0 115.039001 21.0 123.044098 26.0 123.080399 18.0 125.0597 29.0 127.038902 22.0 127.075302 17.0 137.059494 51.0 137.096298 100.0 139.075302 43.0 141.054901 48.0 151.075806 16.0 153.091599 17.0 154.997894 177.0 155.070496 120.0 155.106705 43.0 181.086502 125.0 198.987503 16.0 199.006393 91.0 199.062195 45.0 199.097397 100.0 225.076996 31.0 242.998093 18.0 243.030106 19.0 243.052002 35.0 243.087601 253.0 243.122498 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347464 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 156.0424 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347464 SCANS=25925 59.012501 515.0 71.008499 11.0 71.012497 240.0 72.9916 19.0 85.028099 44.0 89.023102 126.0 95.012703 15.0 101.023102 84.0 113.023003 60.0 119.033302 50.0 140.010193 104.0 155.033707 151.0 179.054703 16.0 320.074707 217.0 320.113098 10.0 335.098389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347465 PEPMASS=561.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 215.0565 Da; putative annotation: N/A; putative formula: C6H10N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347465 SCANS=25926 78.959099 999.0 91.865898 19.0 96.969704 132.0 107.0364 29.0 134.047394 130.0 346.05661 137.0 347.059509 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347466 PEPMASS=185.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_40_Pool_Hilic_neg-Pool:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347466 SCANS=25927 41.998798 84.0 58.032902 40.0 70.030899 74.0 74.024902 106.0 82.029198 196.0 84.048103 81.0 85.038498 146.0 86.063797 54.0 110.025398 123.0 111.057198 68.0 112.025902 168.0 112.040199 56.0 113.033798 256.0 113.070999 150.0 139.051895 28.0 141.065796 999.0 184.992706 48.0 185.054199 367.0 185.067505 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347467 PEPMASS=681.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 422.0827 Da; putative annotation: N/A; putative formula: C16H26N2O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347467 SCANS=25928 78.959396 999.0 78.963898 42.0 85.998596 21.0 96.960899 108.0 96.970398 509.0 113.390701 23.0 118.2481 21.0 128.502396 23.0 133.260193 24.0 135.761307 24.0 138.980392 44.0 241.012405 49.0 243.990295 23.0 259.02301 40.0 420.409485 29.0 421.0755 112.0 583.130493 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347468 PEPMASS=385.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 210.198 Da; putative annotation: N/A; putative formula: C14H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_12:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347468 SCANS=25929 55.017799 29.0 57.033401 102.0 59.012699 56.0 69.033401 12.0 71.012703 93.0 72.991997 25.0 73.028297 21.0 74.965599 14.0 75.007599 999.0 83.012703 46.0 84.977303 12.0 85.028397 825.0 87.007698 32.0 95.012703 98.0 99.007698 47.0 101.0233 11.0 113.0233 489.0 115.002602 28.0 117.018303 19.0 129.018204 63.0 130.997604 12.0 157.013306 60.0 175.024307 14.0 325.201508 70.0 367.212097 54.0 385.2229 921.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347469 PEPMASS=385.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 254.0937 Da; putative annotation: 2-Hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid; putative formula: C16H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:Swab_blank_NEG:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347469 SCANS=25930 211.0755 15.0 235.097595 13.0 271.095886 146.0 283.094513 113.0 285.110992 51.0 313.109406 17.0 316.090912 32.0 339.086487 293.0 341.137085 999.0 353.064514 41.0 367.116486 106.0 385.129608 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347470 PEPMASS=279.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 116.0377 Da; putative annotation: N/A; putative formula: C7H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347470 SCANS=25931 52.7896 27.0 59.012798 999.0 61.9062 29.0 71.013 45.0 71.024101 60.0 73.028503 62.0 75.007599 41.0 83.013 133.0 85.028503 122.0 87.007698 86.0 89.023201 54.0 91.978996 27.0 101.023003 31.0 108.3517 27.0 113.024101 40.0 115.002403 76.0 115.038696 88.0 127.0392 689.0 129.018295 71.0 141.018295 42.0 152.994095 26.0 159.0289 81.0 163.086899 100.0 164.070602 73.0 177.039597 53.0 219.050003 34.0 235.108597 100.0 237.061401 120.0 279.102386 87.0 279.232788 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347471 PEPMASS=564.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.2828 Da; putative annotation: N/A; putative formula: C21H39NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:5451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347471 SCANS=25932 52.016399 74.0 59.013802 905.0 59.0168 79.0 68.516602 91.0 71.013901 602.0 89.024399 999.0 101.024696 298.0 107.550697 75.0 110.649902 83.0 113.024597 262.0 119.035004 409.0 135.918793 74.0 152.997192 107.0 179.056198 169.0 270.226105 74.0 305.805786 73.0 306.730896 79.0 428.735809 69.0 485.375488 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347472 PEPMASS=519.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 260.0286 Da; putative annotation: N/A; putative formula: C11H9N4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_H1-H12_NEG:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347472 SCANS=25933 78.958504 149.0 96.964104 13.0 96.965797 51.0 96.969101 999.0 138.979599 85.0 168.991302 37.0 173.525208 119.0 199.000397 78.0 242.022003 10.0 259.021515 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347473 PEPMASS=271.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 72.0132 Da; putative annotation: N/A; putative formula: C3H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC68:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347473 SCANS=25934 54.296902 13.0 55.795399 17.0 57.300598 13.0 59.012199 65.0 60.6693 13.0 62.962399 38.0 74.996002 16.0 91.902901 86.0 98.714302 14.0 99.924202 224.0 100.923698 16.0 115.919601 22.0 122.892403 32.0 125.871696 40.0 126.432999 16.0 129.054001 18.0 139.030701 16.0 157.861496 88.0 173.9617 20.0 192.0215 69.0 199.966507 90.0 201.992706 62.0 216.0271 19.0 226.984695 60.0 227.164703 72.0 227.945007 17.0 227.979706 999.0 228.002304 34.0 228.982895 64.0 235.953995 75.0 236.011505 69.0 236.961395 16.0 256.556793 17.0 270.977509 21.0 271.154907 92.0 271.191803 76.0 271.227203 71.0 271.967285 349.0 271.996887 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347474 PEPMASS=405.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Griseophenone B (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347474 SCANS=25935 123.0439 12.0 149.0233 27.0 187.016098 16.0 198.979706 160.0 239.034698 34.0 289.998688 197.0 305.022186 999.0 337.048492 161.0 359.030396 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347475 PEPMASS=531.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloronectrin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:4257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347475 SCANS=25936 55.7243 12.0 59.012402 122.0 60.596901 12.0 84.4338 11.0 136.659805 12.0 142.598694 12.0 169.873093 11.0 174.955399 15.0 188.3284 12.0 190.927002 18.0 190.943802 14.0 207.156601 11.0 209.000702 42.0 228.079605 18.0 237.069504 24.0 258.933502 15.0 264.055511 84.0 265.06311 51.0 289.716003 13.0 403.167999 999.0 463.186798 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347476 PEPMASS=515.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 169.0362 Da; putative annotation: N/A; putative formula: CH8N5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347476 SCANS=25937 78.959099 999.0 96.969498 102.0 98.024498 11.0 107.036499 55.0 128.035599 12.0 134.047302 144.0 346.057098 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347477 PEPMASS=480.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 134.0572 Da; putative annotation: N/A; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347477 SCANS=25938 78.959099 999.0 87.008904 135.0 92.025299 13.0 96.969704 84.0 98.060898 29.0 107.036301 19.0 134.047104 78.0 170.046402 12.0 192.140594 11.0 346.057892 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347478 PEPMASS=799.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 400.1562 Da; putative annotation: N/A; putative formula: C12H28N6O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347478 SCANS=25939 107.049896 28.0 122.0373 15.0 135.044403 166.0 137.060303 66.0 149.060196 50.0 161.059799 12.0 163.076004 22.0 173.095901 14.0 174.068695 15.0 175.075897 87.0 180.041794 151.0 181.050003 167.0 189.091003 30.0 202.064194 13.0 217.0867 999.0 218.089798 34.0 235.095306 11.0 399.14621 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347479 PEPMASS=480.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 28.0565 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347479 SCANS=25940 61.9869 43.0 73.028198 23.0 78.957703 11.0 140.010803 21.0 196.037598 98.0 214.047897 20.0 283.265289 999.0 434.264313 97.0 452.273987 20.0 480.340302 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347480 PEPMASS=669.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hyperin (delta mass: 206.057 Da; putative annotation: N/A; putative formula: C5H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:10159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347480 SCANS=25941 91.913696 20.0 121.029297 20.0 125.024399 12.0 151.003601 83.0 163.003998 11.0 169.014297 28.0 178.998398 66.0 190.027496 11.0 191.034897 47.0 205.086899 20.0 255.029694 85.0 271.024414 149.0 272.028687 21.0 300.009003 12.0 300.013 11.0 300.027313 999.0 301.03421 400.0 302.038605 55.0 314.043793 11.0 315.050812 40.0 327.12381 18.0 341.103088 18.0 463.087311 115.0 464.091095 32.0 465.042786 11.0 669.146179 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347481 PEPMASS=217.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 81.9823 Da; putative annotation: N/A; putative formula: CH-1N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_3_neg:scan:5759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347481 SCANS=25942 83.187599 105.0 97.068001 540.0 111.110901 22.0 125.269501 19.0 127.084602 59.0 128.1138 11.0 133.087906 14.0 135.024902 118.0 137.015198 70.0 138.936707 252.0 139.606598 11.0 153.1091 16.0 154.128799 19.0 155.104904 31.0 155.738297 13.0 157.064407 39.0 169.133804 11.0 171.1409 16.0 173.018997 999.0 174.017502 52.0 175.006607 66.0 176.124603 19.0 187.216599 16.0 189.123093 32.0 198.158707 25.0 199.041595 269.0 201.068802 23.0 216.190796 36.0 217.096802 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347482 PEPMASS=214.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 34.9929 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:56 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347482 SCANS=25943 51.252701 79.0 53.992401 82.0 55.648201 78.0 59.013699 999.0 61.5667 77.0 71.013901 857.0 78.959297 745.0 87.008698 87.0 89.024498 875.0 94.925201 910.0 96.970001 92.0 101.024399 133.0 102.697098 78.0 112.536697 79.0 113.024498 88.0 118.622803 75.0 123.692596 79.0 147.725296 76.0 179.055801 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347483 PEPMASS=154.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 29.9343 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347483 SCANS=25944 64.998901 14.0 66.994301 244.0 66.997498 11.0 67.0187 268.0 74.999802 368.0 77.015503 42.0 78.959198 15.0 82.030098 12.0 83.014099 12.0 83.050301 11.0 89.024498 11.0 95.044098 60.0 96.047096 71.0 108.988701 87.0 110.984398 999.0 111.008797 140.0 111.045197 32.0 111.986298 65.0 112.012604 12.0 112.059898 12.0 112.989601 10.0 113.060898 16.0 119.024498 29.0 123.0383 13.0 124.041298 163.0 125.044899 107.0 126.0728 15.0 127.076897 18.0 153.074707 15.0 153.085999 172.0 154.069794 34.0 154.973694 79.0 155.0728 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347484 PEPMASS=375.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 226.1107 Da; putative annotation: N/A; putative formula: C14H14N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347484 SCANS=25945 58.004902 22.0 59.009399 24.0 59.012798 605.0 61.987301 47.0 63.915699 23.0 66.7742 18.0 71.008499 28.0 71.012802 424.0 79.528397 19.0 80.076401 20.0 85.028603 37.0 89.016998 35.0 89.023399 999.0 95.806099 21.0 101.023399 50.0 106.891098 20.0 113.023201 84.0 114.054298 20.0 131.0336 88.0 149.044296 81.0 193.0504 27.0 196.054092 21.0 197.059601 139.0 225.055099 295.0 375.201691 39.0 375.275696 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347485 PEPMASS=281.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:8_CMA:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347485 SCANS=25946 59.271999 11.0 93.033501 128.0 94.924301 12.0 130.041702 13.0 131.049393 48.0 134.036407 14.0 143.0495 24.0 175.040207 13.0 209.097305 13.0 211.076096 154.0 219.082001 21.0 222.067093 12.0 235.076797 18.0 236.084503 40.0 237.091995 999.0 263.071808 36.0 281.082092 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347486 PEPMASS=515.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 336.1341 Da; putative annotation: N/A; putative formula: C14H25O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347486 SCANS=25947 59.010101 351.0 71.009598 245.0 88.409401 15.0 89.0196 364.0 92.294502 58.0 99.0037 18.0 101.019096 116.0 106.854401 15.0 112.982399 74.0 113.0187 103.0 116.715797 16.0 119.029297 118.0 131.076508 23.0 142.992096 76.0 143.028107 21.0 161.038803 31.0 172.065704 28.0 173.001297 77.0 173.084198 20.0 173.097397 23.0 179.048706 162.0 258.276886 20.0 341.0961 999.0 341.137604 36.0 342.100311 43.0 515.1073 21.0 515.215698 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347487 PEPMASS=345.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 139.0588 Da; putative annotation: N/A; putative formula: C3H5N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:30_b3t2_double_KO:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347487 SCANS=25948 66.882698 23.0 97.747498 21.0 99.2575 24.0 102.135597 22.0 108.447403 22.0 160.051498 41.0 162.066498 999.0 206.055603 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347488 PEPMASS=774.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 595.5545 Da; putative annotation: N/A; putative formula: C37H73NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:11665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347488 SCANS=25949 55.650902 118.0 59.012501 999.0 70.216904 382.0 71.012398 477.0 74.017097 114.0 78.957703 203.0 85.027901 140.0 88.767998 112.0 89.022903 423.0 96.779701 229.0 101.023201 183.0 110.971703 126.0 113.022797 158.0 113.100601 129.0 119.033302 236.0 161.043304 130.0 224.600098 136.0 241.569397 143.0 308.294403 205.0 365.579407 168.0 367.694 133.0 566.554077 961.0 728.603821 956.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347489 PEPMASS=423.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307215 4-Methylthiobutyl glucosinolate (delta mass: 2.9981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347489 SCANS=25950 64.970299 19.0 74.990898 546.0 75.995903 13.0 76.085297 19.0 76.986801 64.0 77.064301 18.0 79.957199 120.0 80.474403 10.0 80.508797 15.0 80.667603 14.0 82.099297 12.0 82.794098 16.0 85.030701 35.0 95.952003 628.0 96.157997 13.0 96.263603 12.0 96.399902 11.0 96.959602 999.0 97.083504 12.0 97.3722 16.0 97.391701 15.0 97.405502 10.0 97.500397 15.0 97.596199 11.0 97.654404 13.0 97.707497 11.0 97.7444 18.0 97.923897 18.0 97.947998 39.0 97.960999 11.0 98.122299 11.0 98.432999 18.0 98.957298 75.0 101.024803 11.0 117.0196 12.0 119.035004 17.0 119.511299 10.0 129.918793 12.0 259.009491 11.0 274.992401 22.0 276.001495 13.0 420.04599 78.0 420.302399 11.0 420.899811 14.0 421.048798 134.0 421.459595 12.0 422.043915 68.0 422.673401 14.0 423.049011 22.0 423.325409 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347490 PEPMASS=213.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 33.9932 Da; putative annotation: N/A; putative formula: C2H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002432:YW_20201206_032:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347490 SCANS=25951 55.4547 44.0 57.269199 50.0 58.613201 50.0 59.0135 999.0 60.241699 50.0 71.013496 447.0 78.958801 62.0 85.029297 80.0 87.008499 134.0 89.021599 49.0 89.024101 429.0 89.675797 57.0 92.927803 62.0 94.924797 958.0 96.921799 774.0 96.9599 54.0 99.008499 64.0 99.458099 49.0 101.024101 167.0 113.024101 138.0 115.003601 48.0 119.0345 156.0 120.027 46.0 146.866302 139.0 152.981293 48.0 156.895096 95.0 166.018005 47.0 179.055298 57.0 180.159393 46.0 202.505905 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347491 PEPMASS=860.608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 519.499 Da; putative annotation: N/A; putative formula: C30H61N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098427_n:scan:2950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347491 SCANS=25952 51.703701 53.0 57.2388 59.0 59.009899 69.0 59.012299 865.0 71.012398 682.0 82.404297 71.0 85.027702 139.0 87.2071 69.0 89.022903 999.0 97.027901 63.0 99.007103 85.0 101.022903 815.0 113.022797 352.0 119.0336 304.0 131.033707 66.0 143.033096 193.0 147.660995 75.0 161.044006 162.0 168.569397 73.0 179.055405 161.0 192.140106 68.0 192.180099 82.0 255.233398 82.0 292.7276 72.0 387.522308 86.0 536.505676 100.0 547.247925 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347492 PEPMASS=335.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8,17-dihydroxyserrulat-14-en-19-oic acid (delta mass: 4.1479 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347492 SCANS=25953 48.2173 11.0 143.050507 109.0 144.055405 20.0 145.063599 54.0 146.077103 13.0 147.042694 19.0 150.028305 25.0 157.064194 112.0 159.080597 833.0 160.087494 246.0 161.096298 563.0 161.616699 10.0 162.097504 83.0 163.078598 18.0 171.080795 33.0 172.088806 11.0 173.092606 59.0 174.071594 54.0 175.076706 448.0 176.081207 19.0 177.056702 22.0 178.061905 14.0 187.112595 258.0 188.117401 49.0 189.090302 22.0 191.058899 32.0 192.080093 31.0 204.087006 23.0 218.164307 10.0 241.160004 11.0 243.171097 13.0 245.159805 19.0 253.1586 26.0 255.174194 32.0 257.190796 132.0 258.187805 27.0 269.189697 558.0 270.19339 90.0 271.173492 45.0 272.174805 10.0 273.185089 22.0 285.180206 108.0 286.183594 28.0 287.19989 999.0 288.201202 180.0 289.212494 20.0 291.193512 122.0 292.200409 16.0 331.188507 112.0 332.190399 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347493 PEPMASS=367.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-QUINOLINECARBOXYLIC ACID (delta mass: 195.0286 Da; putative annotation: N/A; putative formula: C8H9N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_C1-C12_NEG:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347493 SCANS=25954 128.042496 34.0 128.044998 46.0 128.050003 999.0 129.053299 65.0 172.039703 99.0 173.519196 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347494 PEPMASS=138.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 28.0052 Da; putative annotation: N/A; putative formula: N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_50_Col_Amb_6h_5ul_ddms2:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347494 SCANS=25955 51.7616 20.0 52.217899 20.0 53.231602 23.0 56.1903 18.0 65.367203 21.0 65.997398 41.0 66.008598 73.0 68.013 76.0 74.2351 23.0 78.566902 23.0 83.946503 20.0 92.768097 23.0 94.028702 999.0 94.036697 95.0 95.023804 47.0 96.007896 30.0 96.044296 39.0 108.020798 105.0 110.034698 61.0 111.018799 200.0 113.198601 22.0 117.045898 22.0 120.019203 137.0 136.003006 33.0 138.018494 483.0 138.0298 188.0 138.037796 38.0 138.054794 34.0 138.066299 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347495 PEPMASS=755.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Torasemidecarboxylic acid (delta mass: 378.1013 Da; putative annotation: N/A; putative formula: C17H14N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_75NEG:scan:4547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347495 SCANS=25956 54.1222 10.0 66.733902 11.0 77.882698 11.0 113.585297 11.0 119.875397 11.0 134.146103 11.0 142.891205 11.0 148.367599 12.0 154.643906 11.0 173.475494 42.0 175.063797 11.0 181.065399 28.0 181.512802 10.0 182.073303 39.0 189.199905 11.0 193.925995 11.0 230.039795 12.0 231.024902 20.0 233.237595 11.0 248.0513 187.0 249.535797 10.0 275.82489 13.0 292.041412 999.0 318.020691 64.0 342.679199 12.0 362.929413 11.0 377.09491 176.0 653.813721 11.0 754.807617 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347496 PEPMASS=217.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-3-E249_IR002__383:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347496 SCANS=25957 59.012199 931.0 61.412201 70.0 71.012299 999.0 78.917198 252.0 85.028 80.0 89.022797 778.0 95.012604 103.0 101.022499 128.0 103.5709 55.0 113.023003 160.0 143.0336 77.0 179.054901 128.0 217.029602 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347497 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 42.9939 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_E:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347497 SCANS=25958 59.012299 54.0 159.031403 23.0 159.055496 24.0 160.039398 999.0 161.042892 59.0 161.071198 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347498 PEPMASS=514.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 173.069 Da; putative annotation: N/A; putative formula: C7H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347498 SCANS=25959 59.013199 146.0 66.034401 11.0 71.013397 89.0 72.992401 13.0 85.029297 16.0 89.0243 95.0 92.039101 10.0 92.043999 12.0 100.076797 58.0 101.021797 73.0 113.0158 37.0 116.059898 24.0 119.019798 38.0 126.041 117.0 143.021698 15.0 144.053101 999.0 145.056198 50.0 179.045593 48.0 341.108398 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347499 PEPMASS=527.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 296.0666 Da; putative annotation: N/A; putative formula: C11H21O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347499 SCANS=25960 96.961998 14.0 158.037201 21.0 184.053802 13.0 202.027405 999.0 203.032806 152.0 204.037201 22.0 213.055298 114.0 214.058105 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347500 PEPMASS=382.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oxfendazole (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:3751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347500 SCANS=25961 51.612999 32.0 53.899601 31.0 62.097599 29.0 65.3946 31.0 69.274902 32.0 74.1297 31.0 74.686203 29.0 92.532204 31.0 171.650208 35.0 179.959793 38.0 190.288193 38.0 202.975204 34.0 204.994904 172.0 282.034088 999.0 304.891296 39.0 314.059998 119.0 375.497589 35.0 376.074707 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347501 PEPMASS=627.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU075654 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 320.0795 Da; putative annotation: N/A; putative formula: C18H12N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:5450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347501 SCANS=25962 90.034798 20.0 107.037598 56.0 115.055 28.0 133.0168 12.0 134.024704 37.0 137.035599 376.0 138.019501 23.0 143.050095 999.0 163.014694 24.0 168.045593 28.0 231.069305 11.0 233.060898 13.0 248.071899 25.0 249.0802 11.0 260.071686 16.0 276.066589 13.0 293.069611 85.0 307.07251 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347502 PEPMASS=418.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 239.2249 Da; putative annotation: N/A; putative formula: C15H29NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347502 SCANS=25963 55.0839 67.0 59.012501 483.0 61.715 56.0 66.133301 62.0 68.232101 65.0 69.287003 500.0 70.842903 53.0 71.012604 322.0 72.186096 66.0 74.023399 102.0 80.963898 180.0 88.039299 85.0 89.023102 999.0 90.026398 139.0 96.779297 187.0 101.022903 165.0 113.023003 101.0 130.468704 77.0 139.111893 86.0 157.122101 112.0 161.042999 65.0 214.144104 437.0 328.220612 147.0 329.678314 75.0 336.257507 65.0 354.26181 96.0 372.274902 732.0 388.265808 71.0 418.236389 259.0 418.278198 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347503 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 152.0208 Da; putative annotation: 2-Methyl-1H-imidazole-4,5-dicarboxylic acid; putative formula: C6H4N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:6693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347503 SCANS=25964 50.5858 41.0 56.648201 49.0 59.013 61.0 61.480701 49.0 63.354401 45.0 63.872799 44.0 80.304802 58.0 93.678902 50.0 124.040802 58.0 125.024399 62.0 129.782593 66.0 145.029602 73.0 146.669006 55.0 150.032303 53.0 161.024399 406.0 169.014496 121.0 171.130005 57.0 173.544006 51.0 178.027405 57.0 193.050095 56.0 197.941101 57.0 205.013794 64.0 210.053406 117.0 215.830597 70.0 223.025101 175.0 229.945496 61.0 237.040802 187.0 248.337204 69.0 269.066498 999.0 270.069397 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347504 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 88.0533 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347504 SCANS=25965 52.8074 70.0 59.012699 398.0 65.317802 76.0 68.947197 79.0 71.012802 285.0 89.0233 362.0 91.658897 86.0 101.023201 389.0 113.0233 214.0 119.0336 121.0 128.034195 642.0 143.034698 114.0 161.044205 198.0 197.056107 127.0 221.065994 554.0 231.349304 80.0 242.1138 999.0 323.096588 96.0 429.161011 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347505 PEPMASS=286.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 107.0374 Da; putative annotation: N/A; putative formula: C6H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347505 SCANS=25966 58.028801 35.0 59.012798 656.0 71.008598 25.0 71.012802 466.0 74.023598 102.0 85.028297 40.0 87.007698 31.0 88.039597 104.0 89.016998 26.0 89.023399 999.0 89.0299 33.0 95.012604 28.0 96.008499 25.0 98.023399 35.0 101.023499 242.0 113.023598 253.0 114.054802 33.0 116.070702 295.0 119.033997 362.0 124.039497 31.0 127.049797 41.0 130.086395 288.0 131.033493 23.0 138.054001 24.0 143.033905 36.0 143.117294 43.0 145.060806 40.0 149.045593 28.0 152.070694 72.0 153.030197 24.0 155.045502 373.0 161.044296 24.0 166.049698 33.0 169.097794 43.0 179.055603 53.0 183.112503 29.0 196.097702 34.0 197.091599 36.0 200.139893 139.0 206.092804 35.0 210.076004 68.0 214.155594 36.0 222.919006 30.0 227.100098 23.0 242.102707 41.0 242.150696 50.0 242.186707 146.0 286.093903 152.0 286.137787 249.0 286.176392 321.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347506 PEPMASS=1031.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 672.1673 Da; putative annotation: N/A; putative formula: C29H32N6O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347506 SCANS=25967 72.991699 70.0 85.027901 16.0 91.797302 18.0 109.028099 25.0 113.022903 23.0 123.043602 20.0 133.027893 27.0 135.0439 193.0 161.0233 999.0 162.026703 37.0 179.033997 156.0 187.038605 10.0 197.044693 289.0 219.065903 34.0 255.065994 35.0 261.112701 31.0 269.045593 117.0 269.080902 15.0 270.049713 14.0 285.112701 11.0 311.091095 16.0 355.082489 33.0 359.077087 122.0 360.080292 11.0 373.092896 25.0 423.166901 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347507 PEPMASS=432.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 173.9654 Da; putative annotation: N/A; putative formula: C4H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_G:scan:3592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347507 SCANS=25968 55.017502 11.0 59.012402 14.0 78.957603 145.0 94.979401 41.0 96.968201 999.0 116.927399 25.0 119.015701 317.0 119.0242 10.0 138.979095 70.0 168.989899 43.0 192.070206 11.0 199.001007 101.0 256.213989 13.0 259.022797 162.0 397.276093 37.0 413.268799 11.0 414.258698 15.0 414.82431 83.0 415.286804 581.0 433.297607 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347508 PEPMASS=571.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 422.174 Da; putative annotation: N/A; putative formula: C26H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G7:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347508 SCANS=25969 57.637901 37.0 59.0103 47.0 59.0131 668.0 59.9076 33.0 68.019897 39.0 68.134804 42.0 71.013199 420.0 75.188797 44.0 85.0289 38.0 89.023903 999.0 101.0242 73.0 113.0243 94.0 130.634201 46.0 131.034805 108.0 144.617706 46.0 146.346497 49.0 149.060394 74.0 165.056107 79.0 167.072098 80.0 175.040802 53.0 179.071793 100.0 220.074203 121.0 235.098297 61.0 341.103302 134.0 356.127197 163.0 371.149902 843.0 401.160614 244.0 538.006104 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347509 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Coumaroylquinic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347509 SCANS=25970 59.013901 17.0 61.2952 11.0 69.034401 12.0 71.763496 10.0 78.959099 90.0 81.0345 17.0 83.050201 26.0 85.029602 79.0 87.008698 19.0 91.460297 23.0 93.034599 116.0 96.960297 56.0 96.969704 35.0 109.029404 22.0 111.045502 56.0 119.041702 28.0 119.050301 786.0 127.039902 11.0 139.154907 11.0 143.1259 10.0 149.024704 20.0 155.035294 28.0 163.040298 999.0 169.930695 12.0 173.045593 48.0 191.056396 296.0 197.940796 11.0 201.164597 12.0 239.109406 13.0 329.067505 14.0 337.093689 77.0 408.108887 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347510 PEPMASS=361.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 182.0221 Da; putative annotation: N/A; putative formula: CH6N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347510 SCANS=25971 51.870701 74.0 59.010201 97.0 59.0126 999.0 68.776299 85.0 70.090302 369.0 71.012604 578.0 88.172997 96.0 89.023003 520.0 89.097 87.0 89.236198 86.0 96.777901 86.0 101.023003 186.0 113.022903 187.0 119.033203 154.0 129.087204 96.0 137.022903 347.0 154.556396 81.0 179.055801 101.0 215.718994 94.0 234.780396 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347511 PEPMASS=598.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-diphosphate (delta mass: 172.0152 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347511 SCANS=25972 78.954498 15.0 78.955101 43.0 78.955803 71.0 78.956497 121.0 78.9571 279.0 78.957802 580.0 78.958397 912.0 78.959099 999.0 78.959801 668.0 78.960403 327.0 78.961098 50.0 134.042892 21.0 134.044403 52.0 134.045898 86.0 134.047302 101.0 134.048798 72.0 134.050293 38.0 158.919296 16.0 158.921204 50.0 158.923096 92.0 158.925003 128.0 158.926895 108.0 158.928802 64.0 158.930695 23.0 328.041504 11.0 328.047089 12.0 425.996185 15.0 426.004486 49.0 426.012787 88.0 426.02121 120.0 426.02951 96.0 426.037811 56.0 426.046204 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347512 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 223.0994 Da; putative annotation: N/A; putative formula: C7H17N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F12:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347512 SCANS=25973 50.517799 113.0 55.2957 126.0 57.012699 112.0 58.896301 126.0 59.013302 842.0 60.765598 132.0 66.0205 122.0 71.013397 507.0 72.986603 128.0 73.488098 117.0 82.854301 138.0 89.0242 999.0 101.024399 524.0 112.4403 138.0 113.0243 218.0 113.401604 141.0 116.698196 130.0 117.598801 148.0 119.035004 339.0 119.289497 136.0 139.004303 148.0 179.552307 137.0 185.668503 146.0 199.231003 144.0 266.894897 169.0 311.129791 200.0 341.10379 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347513 PEPMASS=440.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Torasemidecarboxylic acid (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_45NEG:scan:4534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347513 SCANS=25974 181.065308 32.0 182.073196 39.0 231.024506 18.0 248.051193 198.0 292.04129 999.0 318.020599 62.0 377.094391 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347514 PEPMASS=999.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Butyrolactone I (delta mass: 576.2533 Da; putative annotation: N/A; putative formula: C31H32N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_GA3_01_8200:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347514 SCANS=25975 133.028397 28.0 145.029404 57.0 189.017593 55.0 203.035599 14.0 204.041794 146.0 205.013596 23.0 205.049606 58.0 249.039902 262.0 250.042892 12.0 263.070496 10.0 264.074585 17.0 291.136292 19.0 319.135712 46.0 351.158386 20.0 362.115814 65.0 363.125092 107.0 364.132294 999.0 365.135101 74.0 379.156189 17.0 396.122406 34.0 423.14389 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347515 PEPMASS=805.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cnidioside B (delta mass: 408.1368 Da; putative annotation: N/A; putative formula: C19H26N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8282:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347515 SCANS=25976 176.047104 248.0 191.071396 110.0 202.029907 19.0 217.052597 51.0 220.036499 59.0 235.060303 999.0 236.067902 22.0 397.117493 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347516 PEPMASS=305.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-kynurenine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2D:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347516 SCANS=25977 60.639999 51.0 72.008499 100.0 83.055298 51.0 91.111397 55.0 118.065498 119.0 128.034897 59.0 128.050003 197.0 128.205093 51.0 131.037598 67.0 140.100204 52.0 141.917099 55.0 144.039795 57.0 144.045105 708.0 146.060806 531.0 148.753693 52.0 148.763702 81.0 148.772507 98.0 148.783798 108.0 148.792404 99.0 148.801895 97.0 172.0401 86.0 173.457504 168.0 190.050797 999.0 195.519394 61.0 198.247604 60.0 207.077194 124.0 252.000793 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347517 PEPMASS=254.824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 59.7731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347517 SCANS=25978 79.957397 11.0 80.964996 11.0 96.960297 32.0 152.996002 16.0 165.978806 32.0 209.668304 23.0 277.216797 20.0 278.22229 14.0 279.231598 99.0 280.235901 17.0 281.248505 35.0 462.270508 18.0 478.262695 13.0 480.278687 114.0 481.281311 16.0 496.462189 57.0 497.473297 163.0 498.475311 43.0 515.4823 13.0 540.453674 92.0 541.459717 262.0 542.468201 77.0 558.319092 16.0 558.459595 321.0 559.33197 18.0 559.473877 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347518 PEPMASS=294.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam A (delta mass: 29.9928 Da; putative annotation: N/A; putative formula: CH2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_AQ_CY:scan:3558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347518 SCANS=25979 56.979401 25.0 57.974499 51.0 216.855301 32.0 216.882401 31.0 218.060699 31.0 235.022507 14.0 238.032501 22.0 246.056198 63.0 250.033005 102.0 251.039597 14.0 262.001007 10.0 262.032898 212.0 266.994507 15.0 279.035706 999.0 294.004486 993.0 294.062897 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347519 PEPMASS=396.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA260059 Furosemide|Frusemide|4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347519 SCANS=25980 77.965202 13.0 204.984207 320.0 206.037506 16.0 249.0336 20.0 285.010498 999.0 329.000305 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347520 PEPMASS=286.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 107.1215 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347520 SCANS=25981 58.028801 65.0 59.0093 23.0 59.012798 747.0 71.012802 454.0 72.991997 17.0 74.018799 19.0 74.023697 482.0 85.028702 25.0 87.007599 35.0 88.039398 172.0 89.023399 999.0 89.028397 17.0 89.0298 22.0 95.013 16.0 101.023499 264.0 113.023399 248.0 114.018799 17.0 119.033897 341.0 124.039101 57.0 127.050003 18.0 128.034195 22.0 129.1026 56.0 130.086395 132.0 131.033997 25.0 138.054901 49.0 143.033905 40.0 145.061707 56.0 149.044098 17.0 152.070694 31.0 154.031693 19.0 155.045105 53.0 161.044907 31.0 166.050293 29.0 169.097107 16.0 171.113297 27.0 179.054901 81.0 187.108704 32.0 196.024994 21.0 197.093201 67.0 200.139893 276.0 211.145905 75.0 214.155594 19.0 221.034698 24.0 242.150894 76.0 242.186798 241.0 254.113205 17.0 268.128815 16.0 286.097107 68.0 286.140106 537.0 286.177094 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347521 PEPMASS=378.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 189.0794 Da; putative annotation: N/A; putative formula: C11H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347521 SCANS=25982 58.0289 54.0 58.029099 121.0 58.029301 194.0 58.029499 215.0 58.029701 146.0 58.0299 75.0 59.0326 26.0 59.032799 37.0 59.033001 32.0 61.988098 22.0 103.050102 37.0 103.050598 80.0 103.051102 125.0 103.051598 128.0 103.052101 83.0 103.052597 40.0 104.054398 26.0 104.054901 28.0 117.044197 23.0 117.0448 66.0 117.045403 112.0 117.045998 141.0 117.0466 106.0 117.047203 60.0 145.037399 31.0 145.038193 107.0 145.039001 358.0 145.039795 683.0 145.040695 999.0 145.041504 912.0 145.042297 567.0 145.043198 249.0 145.044006 69.0 145.0448 22.0 145.059692 32.0 145.060501 81.0 145.061401 134.0 145.062195 158.0 145.063004 115.0 145.063797 63.0 146.063797 43.0 146.064697 70.0 146.065506 80.0 146.066299 56.0 146.0672 30.0 189.028107 32.0 189.029297 62.0 189.030594 90.0 189.031799 80.0 189.033005 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347522 PEPMASS=529.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 350.1376 Da; putative annotation: N/A; putative formula: C19H26O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096848_n:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347522 SCANS=25983 58.5994 39.0 59.009602 75.0 59.012402 999.0 61.245098 43.0 68.2686 42.0 70.142403 50.0 71.012398 523.0 72.041199 41.0 82.123001 45.0 83.011803 49.0 85.028 99.0 89.022903 743.0 97.999397 173.0 101.022903 139.0 113.023003 111.0 123.043999 54.0 123.079803 55.0 128.285202 47.0 135.296997 49.0 137.327698 49.0 138.547806 44.0 143.782898 53.0 151.038498 69.0 153.054398 107.0 179.056107 73.0 197.044907 154.0 259.13501 67.0 292.131805 62.0 303.124603 286.0 320.128113 59.0 321.134094 138.0 331.979095 52.0 333.134705 151.0 349.134888 89.0 351.144196 184.0 392.267487 58.0 453.17749 182.0 483.187195 255.0 529.166687 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347523 PEPMASS=809.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aloeresin A (delta mass: 270.0772 Da; putative annotation: N/A; putative formula: C9H18O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3212:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347523 SCANS=25984 119.050903 36.0 120.052498 14.0 141.648605 15.0 163.039993 694.0 165.198898 11.0 215.072495 16.0 217.046707 25.0 231.062897 24.0 243.071701 22.0 272.077698 15.0 273.079803 24.0 285.0802 22.0 297.085602 13.0 303.089996 14.0 308.947296 15.0 315.085602 54.0 327.088287 23.0 333.106995 19.0 375.108307 999.0 376.114288 65.0 393.135315 70.0 396.229797 16.0 538.572876 17.0 539.161926 94.0 540.157898 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347524 PEPMASS=467.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347524 SCANS=25985 91.863998 15.0 195.065506 11.0 205.050003 15.0 205.984894 45.0 220.038101 26.0 221.008804 561.0 222.016403 20.0 223.060806 33.0 235.025208 20.0 235.061096 43.0 236.032394 999.0 237.039795 55.0 265.071899 12.0 399.092896 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347525 PEPMASS=460.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 113.9938 Da; putative annotation: N/A; putative formula: C8H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347525 SCANS=25986 68.995598 12.0 78.959099 999.0 96.969498 85.0 107.036201 42.0 134.046997 77.0 346.056091 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347526 PEPMASS=420.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE MONOPHOSPHATE (delta mass: 58.0061 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347526 SCANS=25987 50.128502 28.0 61.962799 27.0 61.9883 961.0 62.757301 19.0 64.416603 19.0 64.466301 18.0 71.886101 20.0 78.959297 25.0 80.8927 16.0 81.726799 21.0 85.349602 20.0 99.926102 41.0 103.920403 547.0 104.928101 379.0 106.7985 18.0 113.687897 19.0 113.82 16.0 115.920998 27.0 116.928802 479.0 120.316101 25.0 121.214104 16.0 145.006805 18.0 146.590607 18.0 146.966293 34.0 149.913406 210.0 150.921295 53.0 152.578903 17.0 167.924194 21.0 168.9319 999.0 169.594299 20.0 169.9785 19.0 179.713593 18.0 180.919495 73.0 184.913696 20.0 190.959 40.0 195.906296 188.0 196.914093 93.0 198.855606 20.0 199.121307 20.0 200.229401 17.0 201.906799 78.0 213.917099 375.0 218.4673 40.0 224.909302 37.0 225.904602 84.0 241.899307 329.0 269.203491 21.0 286.781311 74.0 286.896912 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347527 PEPMASS=171.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 61.0164 Da; putative annotation: N/A; putative formula: CH3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347527 SCANS=25988 41.998501 61.0 58.0299 14.0 70.0299 13.0 72.045502 13.0 82.0299 60.0 83.025101 22.0 84.009201 732.0 85.040802 179.0 96.960197 19.0 97.040604 39.0 98.024803 71.0 99.056503 13.0 100.040497 75.0 109.040802 46.0 110.024803 114.0 113.035599 44.0 125.0355 37.0 127.051399 999.0 154.0065 13.0 154.014694 404.0 170.997101 43.0 171.041199 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347528 PEPMASS=348.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PHENYLACETYL-GLUTAMINE (delta mass: 84.9806 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:6650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347528 SCANS=25989 61.988098 224.0 70.331497 11.0 109.040901 21.0 127.051201 165.0 128.035202 32.0 145.061905 999.0 145.076706 10.0 149.341705 19.0 178.291504 10.0 211.989395 17.0 212.992798 12.0 263.104492 151.0 302.012299 16.0 324.914886 11.0 330.053101 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347529 PEPMASS=465.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 290.2251 Da; putative annotation: N/A; putative formula: C19H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_42:scan:4181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347529 SCANS=25990 57.0355 110.0 57.919701 32.0 59.014301 88.0 71.011398 65.0 71.015999 85.0 75.004799 255.0 75.010201 999.0 83.013298 44.0 85.029297 888.0 87.007401 42.0 93.903603 34.0 95.010101 87.0 95.017502 79.0 99.011002 52.0 112.016502 52.0 113.0242 931.0 115.002998 43.0 116.011101 45.0 129.015503 88.0 157.017502 117.0 175.023193 62.0 222.538101 33.0 447.257507 34.0 465.186615 55.0 465.266113 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347530 PEPMASS=565.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 242.0208 Da; putative annotation: D-myo-Inositol-4-phosphate; putative formula: C6H11O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347530 SCANS=25991 62.9627 10.0 62.9632 22.0 62.963699 26.0 62.964199 19.0 78.954803 19.0 78.955399 26.0 78.9561 38.0 78.956802 114.0 78.957397 370.0 78.958099 694.0 78.958801 999.0 78.959396 884.0 78.960098 540.0 78.9608 222.0 78.961403 56.0 78.962097 18.0 78.9627 19.0 78.963402 13.0 78.964104 13.0 96.967003 20.0 96.967903 54.0 96.968803 90.0 96.969704 110.0 96.970596 80.0 96.971497 44.0 96.972397 12.0 111.0177 15.0 111.018799 26.0 111.019897 32.0 111.021004 24.0 111.022102 13.0 158.921494 21.0 158.923401 37.0 158.925293 49.0 158.9272 41.0 158.929092 25.0 241.008408 12.0 241.011993 15.0 241.015503 13.0 320.976288 11.0 320.981812 11.0 323.009308 11.0 323.014801 44.0 323.020386 93.0 323.025909 146.0 323.031403 148.0 323.036896 96.0 323.042389 45.0 323.047913 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347531 PEPMASS=1199.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 800.3396 Da; putative annotation: N/A; putative formula: C49H54O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8505:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347531 SCANS=25992 106.046799 11.0 112.985802 18.0 122.039497 19.0 127.000504 33.0 133.067993 13.0 135.044601 197.0 137.020706 16.0 137.062805 50.0 147.0849 14.0 149.061707 66.0 151.037796 58.0 160.050507 11.0 163.073807 10.0 173.093399 23.0 174.063904 12.0 175.076401 68.0 177.054794 10.0 180.042603 149.0 181.0504 167.0 189.091904 45.0 191.068604 19.0 207.110794 12.0 217.087006 999.0 218.091507 55.0 235.098495 19.0 399.146088 81.0 400.148102 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347532 PEPMASS=643.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.2265 Da; putative annotation: N/A; putative formula: C20H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347532 SCANS=25993 56.3181 18.0 57.281799 20.0 59.012901 290.0 71.012901 173.0 73.028603 52.0 75.008003 27.0 83.013 31.0 85.028503 96.0 89.023697 98.0 91.527397 18.0 94.512703 20.0 101.023598 213.0 103.039101 29.0 111.007896 62.0 113.023598 110.0 116.822899 16.0 118.980598 21.0 119.034103 56.0 141.018707 44.0 143.034195 45.0 161.044998 57.0 205.071106 31.0 209.791702 19.0 216.228607 46.0 303.504089 63.0 308.167694 17.0 317.213013 23.0 319.228302 157.0 323.799591 22.0 335.223389 37.0 412.709198 22.0 497.276306 72.0 643.334473 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347533 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 198.0991 Da; putative annotation: N/A; putative formula: C11H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:3527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347533 SCANS=25994 148.752899 13.0 161.044693 52.0 173.544693 103.0 315.144196 999.0 316.147491 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347534 PEPMASS=824.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 81.9984 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:11154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347534 SCANS=25995 59.012402 23.0 78.957497 59.0 140.009995 50.0 152.994095 19.0 196.036102 37.0 279.230713 999.0 280.234589 40.0 281.245514 12.0 283.262085 359.0 284.267487 13.0 303.230896 13.0 480.307404 18.0 742.534424 137.0 743.53418 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347535 PEPMASS=359.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.1506 Da; putative annotation: N/A; putative formula: C12H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:4379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347535 SCANS=25996 59.009701 727.0 61.984901 106.0 66.032204 53.0 71.010597 350.0 85.026299 106.0 87.010101 53.0 89.022102 999.0 99.021103 53.0 101.025398 211.0 105.014999 159.0 109.029099 53.0 111.026604 53.0 113.021301 159.0 119.0261 211.0 131.030197 45.0 133.039093 45.0 134.060699 53.0 135.040497 53.0 137.086395 45.0 138.054001 53.0 139.028305 45.0 141.003906 53.0 143.035507 45.0 161.042999 53.0 171.098999 53.0 179.031204 53.0 186.048798 53.0 187.095001 106.0 197.108307 53.0 207.008301 53.0 216.987396 53.0 223.126999 106.0 225.108902 53.0 227.129303 106.0 241.144501 106.0 243.093002 53.0 255.080795 53.0 263.156891 159.0 265.054901 53.0 269.058014 106.0 271.192291 53.0 279.193512 106.0 288.052307 45.0 297.202209 53.0 301.166992 106.0 315.084686 53.0 323.196594 53.0 341.194702 106.0 359.043701 53.0 359.1716 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347536 PEPMASS=755.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 414.0952 Da; putative annotation: N/A; putative formula: C21H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347536 SCANS=25997 59.012501 188.0 71.012497 180.0 73.028 17.0 81.033096 14.0 83.012398 11.0 85.027901 21.0 87.007301 18.0 89.023102 235.0 95.012398 14.0 97.028 14.0 101.023102 186.0 101.029701 10.0 108.020302 73.0 109.028198 102.0 113.023201 96.0 119.033699 141.0 125.023201 100.0 131.033798 40.0 137.0233 999.0 138.026794 24.0 143.033997 58.0 161.044495 41.0 165.018295 91.0 179.054993 67.0 221.066299 82.0 245.066895 12.0 247.060104 10.0 263.076111 32.0 323.098511 95.0 385.093201 169.0 386.097687 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347537 PEPMASS=790.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 611.5136 Da; putative annotation: N/A; putative formula: C37H65N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:7576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347537 SCANS=25998 56.358101 68.0 58.929901 63.0 59.012501 843.0 60.473 61.0 70.929901 137.0 71.012398 373.0 78.957703 425.0 89.023003 181.0 96.777702 79.0 101.0233 96.0 113.022797 135.0 119.032997 113.0 152.994797 125.0 161.0448 87.0 179.054596 70.0 185.977203 81.0 213.535995 66.0 230.531601 75.0 255.232605 224.0 564.499023 244.0 703.453918 199.0 744.562378 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347538 PEPMASS=392.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indomethacin (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project05_P2_A_19617216-4ad6-42af-9423-fad72c6a2f8d_L_011_NEG_14Oct17_Lola-WCSH5805:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347538 SCANS=25999 270.068909 25.0 297.056396 13.0 312.079712 999.0 356.016693 16.0 356.069489 169.0 391.992004 75.0 392.04599 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347539 PEPMASS=561.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 302.1233 Da; putative annotation: N/A; putative formula: C12H22N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_C1-C12_NEG:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347539 SCANS=26000 56.918999 17.0 61.276501 19.0 78.956596 18.0 78.959 114.0 95.012299 17.0 96.921204 14.0 96.969101 999.0 124.873299 16.0 138.980499 72.0 157.176605 19.0 168.991196 23.0 173.522202 117.0 182.150604 17.0 252.718704 17.0 259.021606 120.0 379.275513 18.0 472.113495 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347540 PEPMASS=846.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 667.6172 Da; putative annotation: N/A; putative formula: C47H77N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_750_850:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347540 SCANS=26001 59.0103 41.0 59.013 811.0 61.987499 32.0 63.377899 22.0 67.161102 23.0 71.009499 38.0 71.0131 610.0 71.275597 23.0 78.958504 246.0 85.029099 46.0 89.0186 43.0 89.024002 999.0 101.0242 424.0 107.016403 27.0 109.059799 24.0 112.985802 29.0 113.024498 274.0 119.035004 508.0 131.033997 35.0 146.637695 30.0 149.046997 27.0 155.228195 27.0 161.046005 101.0 168.043304 104.0 179.056107 168.0 267.23349 115.0 267.603485 25.0 279.232697 323.0 280.237213 230.0 281.24881 237.0 282.253815 115.0 283.264893 127.0 284.268585 44.0 293.249115 179.0 294.252014 182.0 295.264008 142.0 296.269104 117.0 297.279785 155.0 298.2836 127.0 305.250702 43.0 339.328705 39.0 382.368286 90.0 394.369812 288.0 395.37381 53.0 518.037903 29.0 638.610291 232.0 639.610474 52.0 785.602173 36.0 800.664001 112.0 801.667725 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347541 PEPMASS=192.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 15.0127 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347541 SCANS=26002 77.0411 74.0 105.0355 276.0 106.042801 28.0 132.020599 49.0 133.029495 999.0 133.053604 11.0 134.033905 114.0 149.024796 56.0 164.049393 36.0 177.020798 86.0 178.024094 42.0 192.043701 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347542 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzyl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 62.0729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A10:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347542 SCANS=26003 53.063499 49.0 57.0313 58.0 57.033901 884.0 57.234299 36.0 59.013199 660.0 61.462601 41.0 66.690102 40.0 71.013199 102.0 75.772301 46.0 78.248802 40.0 81.034599 43.0 82.398003 41.0 85.028999 51.0 89.024101 46.0 99.044998 999.0 101.0243 345.0 103.661598 42.0 113.024803 99.0 125.024597 224.0 125.097198 87.0 125.991402 58.0 150.693802 46.0 161.045593 133.0 171.1026 55.0 187.098007 46.0 189.373398 50.0 223.208496 44.0 275.71701 43.0 287.709106 54.0 331.176605 160.0 354.828888 53.0 413.153015 53.0 465.241913 53.0 475.218994 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347543 PEPMASS=449.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.2855 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347543 SCANS=26004 59.013401 17.0 71.013901 23.0 72.992996 32.0 74.024696 105.0 85.029404 57.0 89.024101 15.0 95.014 22.0 103.003403 18.0 113.024399 359.0 113.0326 11.0 115.003403 11.0 129.018997 10.0 131.034805 10.0 133.014297 39.0 154.996094 15.0 159.118103 44.0 175.024796 175.0 193.035294 67.0 205.123505 41.0 273.112091 21.0 381.154999 54.0 449.310486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347544 PEPMASS=273.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 14.0066 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347544 SCANS=26005 71.012497 15.0 78.957901 283.0 80.963898 21.0 85.028 10.0 94.979599 15.0 96.959 469.0 96.968399 35.0 101.023201 21.0 138.969604 23.0 161.044601 10.0 182.996002 12.0 198.991501 11.0 221.097 42.0 241.002197 60.0 273.028595 999.0 273.06189 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347545 PEPMASS=713.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 533.9668 Da; putative annotation: N/A; putative formula: C13H17N2O13P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:28124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347545 SCANS=26006 50.860901 28.0 59.012199 56.0 59.014 856.0 59.0158 49.0 64.5905 29.0 67.604202 34.0 71.014099 225.0 78.292999 28.0 85.029701 49.0 85.936401 26.0 89.024696 289.0 99.006699 37.0 101.024597 153.0 113.022598 24.0 113.025101 54.0 115.365799 30.0 116.972801 79.0 119.035103 142.0 127.002098 58.0 141.017303 999.0 161.0457 54.0 179.0569 47.0 218.928604 36.0 223.020599 170.0 225.223206 64.0 227.426498 34.0 235.017197 27.0 253.218002 645.0 267.233887 48.0 280.265289 72.0 281.249298 194.0 296.259094 57.0 297.586487 28.0 305.024902 242.0 387.027008 144.0 469.032104 27.0 523.252625 33.0 534.490784 224.0 552.501282 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347546 PEPMASS=639.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 334.2927 Da; putative annotation: N/A; putative formula: C21H39N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347546 SCANS=26007 57.9743 63.0 66.318901 34.0 67.026398 39.0 68.994499 33.0 70.252602 81.0 70.2565 61.0 71.012398 55.0 71.024399 54.0 78.984596 43.0 79.955597 40.0 80.963799 228.0 85.027901 38.0 94.979103 64.0 97.297798 82.0 112.9842 104.0 125.023399 33.0 129.894501 34.0 137.759399 32.0 148.990707 44.0 152.985596 39.0 158.977295 31.0 164.985397 102.0 174.954895 89.0 225.007004 264.0 299.043396 59.0 304.914886 132.0 416.635712 35.0 434.872803 62.0 567.247925 472.0 571.264404 124.0 603.225281 572.0 629.142029 41.0 639.201782 999.0 639.300903 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347547 PEPMASS=376.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine - 30.0 eV (delta mass: 93.9817 Da; putative annotation: N/A; putative formula: CH3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:4917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347547 SCANS=26008 56.7631 20.0 65.1772 22.0 66.177101 23.0 76.1166 26.0 77.022202 22.0 78.958397 28.0 79.233398 27.0 86.1847 25.0 87.637199 21.0 91.912903 29.0 110.9851 74.0 112.467499 25.0 125.259201 27.0 133.015305 126.0 141.761398 24.0 150.041901 999.0 151.045502 48.0 165.055496 29.0 169.157303 23.0 197.620499 25.0 225.017395 75.0 296.482086 26.0 337.110413 28.0 345.054993 26.0 370.733002 27.0 376.066895 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347548 PEPMASS=579.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 238.0998 Da; putative annotation: N/A; putative formula: C16H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F10:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347548 SCANS=26009 51.380501 58.0 53.405899 63.0 56.2393 58.0 58.664398 59.0 59.013199 689.0 67.359001 69.0 71.013298 458.0 75.5243 58.0 87.0084 75.0 89.019402 90.0 89.0243 786.0 91.920197 97.0 101.024399 468.0 113.024498 351.0 119.034897 185.0 139.003799 160.0 153.019699 265.0 154.026993 781.0 168.043304 266.0 168.968506 79.0 169.050705 999.0 179.057098 86.0 201.055405 104.0 214.064194 214.0 216.080307 123.0 229.086197 74.0 232.074493 86.0 247.098099 165.0 263.719604 87.0 282.484711 75.0 324.972412 63.0 341.098999 80.0 438.744812 76.0 569.141724 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347549 PEPMASS=546.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 200.0094 Da; putative annotation: N/A; putative formula: C5H5N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347549 SCANS=26010 62.964001 16.0 78.959099 999.0 96.969597 181.0 107.036201 28.0 134.047302 89.0 136.910095 24.0 161.905396 39.0 279.933289 19.0 346.056213 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347550 PEPMASS=597.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 448.1739 Da; putative annotation: N/A; putative formula: C26H29N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_E12:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347550 SCANS=26011 59.013199 809.0 62.625801 70.0 71.013397 499.0 76.482697 55.0 88.620003 68.0 89.024101 999.0 89.028801 75.0 96.715698 62.0 101.024696 99.0 102.535797 64.0 104.8983 62.0 113.024902 137.0 131.035202 90.0 149.045898 102.0 162.815308 68.0 220.0737 108.0 235.0979 99.0 341.104095 101.0 356.127991 242.0 371.149902 890.0 371.19281 87.0 401.162415 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347551 PEPMASS=755.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 414.0966 Da; putative annotation: N/A; putative formula: C15H22N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347551 SCANS=26012 50.9729 23.0 56.75 24.0 57.9911 22.0 59.012299 151.0 59.721001 22.0 65.839104 25.0 70.548698 30.0 71.012199 152.0 78.9767 24.0 89.023201 207.0 89.5112 25.0 96.561302 27.0 101.022903 168.0 101.950104 26.0 108.020203 51.0 109.028198 62.0 113.023003 111.0 113.872597 31.0 119.0336 123.0 125.023102 76.0 125.095703 40.0 137.0233 999.0 143.0345 48.0 148.446899 29.0 161.0448 69.0 165.018799 119.0 179.055603 113.0 187.096695 70.0 221.066498 108.0 323.097687 159.0 385.094391 203.0 451.253387 30.0 558.058289 34.0 711.02533 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347552 PEPMASS=295.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 115.983 Da; putative annotation: N/A; putative formula: C6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:7489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347552 SCANS=26013 59.013199 11.0 75.008202 75.0 89.024002 31.0 117.019203 18.0 135.029907 999.0 135.044998 107.0 145.029404 22.0 149.024399 12.0 161.0242 29.0 163.039993 183.0 164.043198 24.0 165.055496 37.0 179.034805 181.0 180.038101 14.0 194.993195 26.0 207.0298 132.0 208.033096 18.0 209.045303 64.0 221.009003 12.0 250.032593 18.0 251.019699 28.0 295.009399 60.0 295.044891 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347553 PEPMASS=481.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 244.1827 Da; putative annotation: N/A; putative formula: C17H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:4909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347553 SCANS=26014 51.868599 15.0 53.470299 33.0 53.473 56.0 57.033501 25.0 59.012501 97.0 65.982803 16.0 67.028503 16.0 71.012497 115.0 72.991898 24.0 78.957802 502.0 78.962402 24.0 85.028397 78.0 89.915001 18.0 92.652298 18.0 96.958801 23.0 96.968597 26.0 114.822197 17.0 152.994598 161.0 171.006104 78.0 189.128204 41.0 253.196793 78.0 261.186615 70.0 269.191803 56.0 271.207611 52.0 287.201599 234.0 309.111786 35.0 331.191589 967.0 333.207397 36.0 436.862091 18.0 444.028198 19.0 463.225891 22.0 481.244812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347554 PEPMASS=707.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 348.0422 Da; putative annotation: N/A; putative formula: C23H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347554 SCANS=26015 50.828201 15.0 50.914902 14.0 57.394501 15.0 61.0676 14.0 72.991798 88.0 78.957603 71.0 83.277298 16.0 87.508202 18.0 96.9589 40.0 96.968201 64.0 107.030197 20.0 109.028397 33.0 113.483597 18.0 121.554001 19.0 121.623497 21.0 128.399796 17.0 133.028397 45.0 135.044296 116.0 147.133804 19.0 149.0233 45.0 150.031296 53.0 161.023499 999.0 161.037094 35.0 167.670105 18.0 173.022705 18.0 179.033905 129.0 197.044907 254.0 267.065887 36.0 284.034088 30.0 311.057007 61.0 359.077087 83.0 473.087494 29.0 483.595886 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347555 PEPMASS=865.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tunicamycin V (delta mass: 35.9777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347555 SCANS=26016 71.0121 70.0 82.028397 21.0 83.012398 47.0 84.0075 15.0 84.0438 19.0 85.027802 203.0 86.023003 28.0 87.007103 22.0 89.022797 65.0 91.944702 45.0 97.027901 41.0 99.007004 16.0 99.043999 20.0 100.038696 233.0 100.044601 17.0 101.022697 191.0 109.028099 25.0 110.0233 57.0 111.018402 999.0 113.022797 406.0 113.0308 20.0 115.038803 19.0 119.033401 152.0 124.038597 19.0 125.023003 40.0 127.038696 65.0 128.0336 15.0 136.258698 16.0 137.022797 28.0 139.038895 25.0 140.033798 30.0 142.049698 59.0 143.033707 28.0 145.049393 16.0 152.033905 182.0 155.0336 46.0 173.044403 55.0 181.024094 50.0 195.127106 18.0 212.056 98.0 215.121201 16.0 220.081207 16.0 262.218414 36.0 280.229187 119.0 308.223206 315.0 313.103699 28.0 415.452209 14.0 608.319824 22.0 717.383728 32.0 829.405823 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347556 PEPMASS=837.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 192.0638 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347556 SCANS=26017 59.012798 999.0 68.965103 12.0 71.012703 523.0 71.065903 13.0 72.991997 18.0 73.028397 153.0 75.0075 20.0 83.012703 58.0 85.028397 163.0 86.644203 12.0 87.007599 38.0 89.023399 625.0 95.012802 30.0 95.575798 14.0 97.028397 51.0 99.007698 34.0 101.0233 718.0 103.038902 65.0 106.5093 14.0 108.040802 14.0 111.007599 24.0 113.0233 393.0 114.914398 12.0 115.039001 45.0 119.033997 313.0 125.023201 18.0 127.039299 13.0 129.018005 21.0 131.033798 51.0 139.708603 12.0 141.018097 16.0 143.033905 126.0 149.044296 27.0 153.507004 12.0 159.028793 17.0 161.044693 140.0 163.060196 23.0 175.954407 14.0 179.055298 56.0 197.441696 15.0 205.070694 44.0 219.007004 25.0 247.082001 33.0 303.501801 25.0 483.29541 83.0 605.55249 14.0 627.335571 27.0 643.018616 14.0 645.348328 144.0 791.406982 757.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347557 PEPMASS=647.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347557 SCANS=26018 71.012199 47.0 73.027802 29.0 83.012199 29.0 85.027901 14.0 87.007103 36.0 89.022598 21.0 97.027702 11.0 101.022797 68.0 107.0485 20.0 113.022797 48.0 117.032997 19.0 132.020294 39.0 133.027496 15.0 134.035797 537.0 137.022797 21.0 149.059402 124.0 151.038803 25.0 160.015305 465.0 175.038895 999.0 176.046097 11.0 178.026199 58.0 179.034103 13.0 179.069199 11.0 193.049698 693.0 217.048904 10.0 235.060104 14.0 247.059006 11.0 265.071686 46.0 285.040314 11.0 307.082214 11.0 319.081909 19.0 337.093292 67.0 341.110107 20.0 379.101013 16.0 383.122589 13.0 499.148407 17.0 517.161621 17.0 541.154175 47.0 559.166687 193.0 601.177124 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347558 PEPMASS=475.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Glucosyliriflophenone (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347558 SCANS=26019 93.033203 15.0 96.958603 20.0 97.028297 11.0 117.033203 17.0 125.0233 49.0 149.023193 11.0 151.002594 17.0 161.023407 16.0 165.018494 17.0 167.033707 38.0 193.013504 81.0 201.055206 14.0 215.070908 15.0 223.024307 21.0 243.066299 16.0 245.045502 100.0 257.0448 23.0 259.060486 11.0 287.056 999.0 299.057312 26.0 309.037994 20.0 317.066406 230.0 389.086212 13.0 407.098785 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347559 PEPMASS=370.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 175.8727 Da; putative annotation: N/A; putative formula: O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347559 SCANS=26020 96.960297 347.0 98.955902 22.0 396.193909 251.0 397.203796 999.0 397.330597 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347560 PEPMASS=326.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 147.0682 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:8348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347560 SCANS=26021 53.960899 71.0 54.498299 65.0 59.013199 778.0 59.4254 66.0 61.648899 74.0 64.662697 60.0 68.783302 69.0 71.013199 379.0 72.5308 79.0 74.206802 62.0 74.248299 68.0 80.347702 75.0 83.049797 376.0 84.189697 79.0 85.029198 97.0 89.024002 999.0 101.0243 305.0 109.029602 102.0 113.024597 166.0 114.129898 81.0 119.034897 202.0 121.029602 233.0 127.693398 76.0 128.681793 78.0 132.3703 85.0 145.062103 99.0 147.045197 112.0 157.937805 79.0 164.071899 123.0 183.982498 83.0 205.086807 490.0 216.7733 83.0 302.670807 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347561 PEPMASS=340.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 161.1677 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E6_NEG:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347561 SCANS=26022 59.012501 482.0 70.195503 94.0 70.199402 102.0 71.012398 294.0 74.009697 39.0 83.813004 44.0 89.023003 237.0 101.023003 129.0 105.071198 44.0 113.023102 79.0 119.033203 97.0 129.101395 47.0 130.085907 222.0 143.033905 54.0 155.117706 107.0 161.044296 54.0 167.094498 44.0 179.054901 84.0 183.148499 268.0 227.139603 76.0 247.125702 43.0 268.974915 45.0 340.223694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347562 PEPMASS=613.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 354.0653 Da; putative annotation: N/A; putative formula: C11H19N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_H1-H12_NEG:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347562 SCANS=26023 65.525101 30.0 78.9589 140.0 80.363899 35.0 84.666298 32.0 91.2304 31.0 94.0494 29.0 96.969002 999.0 99.056503 31.0 138.980194 44.0 143.045593 280.0 173.518005 36.0 173.525299 67.0 175.018295 56.0 177.033203 865.0 199.001694 67.0 212.522507 35.0 240.800797 33.0 259.022797 76.0 570.561218 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347563 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 32.0512 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_Valencia_Ac1_2_TP6i:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347563 SCANS=26024 57.975399 25.0 103.037903 12.0 123.053703 11.0 123.081398 999.0 123.103104 18.0 124.084396 15.0 125.0606 71.0 134.007004 35.0 135.010498 103.0 136.002808 17.0 166.981903 721.0 167.015503 11.0 167.071198 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347564 PEPMASS=947.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ROSMARINIC ACID (delta mass: 588.0665 Da; putative annotation: N/A; putative formula: C22H20N8O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347564 SCANS=26025 72.991798 61.0 96.9589 206.0 123.044098 20.0 133.028397 55.0 135.044098 158.0 161.023499 999.0 162.027802 14.0 179.034302 133.0 197.044998 218.0 359.077209 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347565 PEPMASS=485.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aesculin - 40.0 eV (delta mass: 146.0364 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347565 SCANS=26026 89.039299 21.0 105.034599 47.0 119.0504 14.0 133.029602 125.0 145.030197 13.0 149.024002 12.0 163.040497 11.0 176.011902 15.0 177.019394 999.0 339.071594 53.0 485.109314 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347566 PEPMASS=468.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 289.0951 Da; putative annotation: N/A; putative formula: C15H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347566 SCANS=26027 58.004902 47.0 59.012798 999.0 69.033501 99.0 71.012802 585.0 72.992104 45.0 73.028503 24.0 83.012703 32.0 85.028198 91.0 86.567902 14.0 87.007797 43.0 89.023499 519.0 95.012901 45.0 96.020599 13.0 97.028503 121.0 99.0075 40.0 101.023201 261.0 113.023102 215.0 116.0495 907.0 119.033997 221.0 128.049393 88.0 130.065201 146.0 131.034195 30.0 141.018204 16.0 142.064896 76.0 143.034195 44.0 146.059998 21.0 153.057495 14.0 154.065506 33.0 157.052704 44.0 158.059799 296.0 161.044495 39.0 170.060196 53.0 172.075607 101.0 175.126694 15.0 179.054993 91.0 182.060501 37.0 184.0755 14.0 186.054703 72.0 188.070404 388.0 200.070206 57.0 204.065506 381.0 208.075897 27.0 210.055801 130.0 216.065704 23.0 218.081497 31.0 226.087097 76.0 242.081894 15.0 246.076294 56.0 252.066406 27.0 394.55481 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347567 PEPMASS=1471.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 784.5814 Da; putative annotation: N/A; putative formula: C43H80N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_LINE_NEG:scan:5675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347567 SCANS=26028 78.959297 13.0 140.011307 29.0 196.037704 18.0 253.2173 999.0 254.220901 111.0 255.223999 13.0 281.248993 10.0 450.263397 24.0 686.475281 134.0 687.482178 29.0 688.483887 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347568 PEPMASS=357.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 128.1306 Da; putative annotation: N/A; putative formula: C7H16N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:32:scan:4130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347568 SCANS=26029 99.009598 13.0 99.082497 12.0 111.083 45.0 113.098701 38.0 123.082298 21.0 125.0979 44.0 127.113503 15.0 129.093002 12.0 141.092102 40.0 145.0867 40.0 155.106995 12.0 155.1436 28.0 157.085999 101.0 167.106094 18.0 171.101501 107.0 171.137695 32.0 183.137299 24.0 185.080002 20.0 185.116898 18.0 187.095993 25.0 197.116898 16.0 201.111496 18.0 203.091507 33.0 211.096603 29.0 211.132599 11.0 217.107605 11.0 229.107895 79.0 277.217194 17.0 283.227386 12.0 293.212189 44.0 295.226501 32.0 311.223389 196.0 313.239014 999.0 357.191193 25.0 357.227814 69.0 357.265594 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347569 PEPMASS=762.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 583.4734 Da; putative annotation: N/A; putative formula: C34H66NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:7231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347569 SCANS=26030 54.700298 12.0 59.012501 348.0 61.788101 15.0 66.062698 15.0 71.012497 190.0 80.730598 53.0 85.028198 31.0 86.677399 16.0 89.023102 177.0 95.012398 26.0 96.142303 14.0 96.776299 39.0 96.782898 28.0 101.023102 94.0 113.022797 66.0 119.0336 116.0 143.033295 26.0 149.043503 17.0 161.044296 16.0 179.054901 74.0 198.512604 13.0 225.221802 50.0 255.366699 15.0 271.229797 17.0 546.488525 229.0 564.499512 92.0 624.206787 19.0 657.221619 17.0 726.420715 23.0 726.553284 999.0 726.686829 19.0 727.552979 41.0 762.526978 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347570 PEPMASS=716.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 537.4402 Da; putative annotation: N/A; putative formula: C33H63NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:7484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347570 SCANS=26031 59.012501 848.0 60.2178 45.0 61.986801 48.0 69.078598 234.0 69.082901 179.0 71.012604 432.0 74.501099 58.0 78.957703 51.0 81.608299 52.0 85.028397 56.0 86.732803 43.0 89.023003 262.0 96.0541 45.0 96.777496 149.0 96.783501 47.0 98.108002 48.0 101.023003 203.0 113.022797 96.0 119.033501 205.0 169.158707 53.0 176.362396 44.0 179.054993 65.0 215.166306 53.0 286.713409 48.0 295.227814 113.0 299.16449 101.0 302.286987 50.0 452.413208 56.0 490.42569 343.0 508.433289 116.0 670.48999 999.0 716.393677 95.0 716.506775 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347571 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 43.087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347571 SCANS=26032 49.8265 36.0 50.332699 38.0 53.3629 54.0 56.647701 56.0 58.525101 49.0 59.270199 36.0 60.638401 69.0 80.242302 38.0 93.500801 49.0 102.158302 51.0 116.101997 38.0 117.703003 36.0 141.850494 51.0 143.458694 54.0 154.921494 65.0 155.221893 43.0 157.647705 60.0 159.392105 38.0 162.500702 42.0 165.162994 110.0 180.059494 42.0 184.840195 42.0 197.154404 63.0 208.989105 38.0 209.153702 999.0 209.833206 36.0 210.049606 98.0 210.147797 138.0 217.775894 72.0 223.132004 69.0 235.856094 65.0 236.080307 49.0 252.110596 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347572 PEPMASS=676.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 335.321 Da; putative annotation: N/A; putative formula: C22H41NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096938_n:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347572 SCANS=26033 51.101898 145.0 59.012402 795.0 61.755402 118.0 71.012398 407.0 86.661797 136.0 89.023102 999.0 97.698799 146.0 101.023003 722.0 105.696297 161.0 112.9841 273.0 113.0233 214.0 115.038498 192.0 119.0336 556.0 125.095802 363.0 143.033997 169.0 157.549606 148.0 172.864105 138.0 187.096695 241.0 191.359604 172.0 224.759293 158.0 249.283401 141.0 260.210388 166.0 276.150909 139.0 281.285187 172.0 324.15451 180.0 352.318512 172.0 382.334412 764.0 676.425903 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347573 PEPMASS=718.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 539.4564 Da; putative annotation: N/A; putative formula: C33H57N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097021_n:scan:2749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347573 SCANS=26034 59.012402 959.0 71.012299 609.0 74.343597 175.0 74.925797 167.0 78.889999 176.0 89.023102 999.0 101.022903 449.0 104.989998 200.0 106.3769 175.0 107.3283 206.0 108.101196 213.0 112.984398 202.0 113.023102 257.0 119.033699 541.0 141.396194 192.0 148.033798 219.0 152.144196 175.0 179.055801 197.0 337.352112 202.0 396.245697 212.0 438.395996 759.0 466.718201 208.0 520.695679 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347574 PEPMASS=807.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347574 SCANS=26035 63.111801 23.0 65.198097 26.0 69.378601 32.0 111.229797 31.0 116.936302 32.0 120.0784 30.0 121.098602 30.0 124.077202 32.0 178.0186 32.0 187.411194 34.0 198.333206 33.0 203.596893 33.0 205.550507 30.0 227.034393 92.0 243.262604 38.0 249.033203 31.0 255.029495 238.0 256.034607 55.0 284.032593 999.0 285.039398 307.0 307.02359 60.0 739.208984 188.0 740.20929 92.0 761.193481 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347575 PEPMASS=465.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 124.0445 Da; putative annotation: N/A; putative formula: C7H9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347575 SCANS=26036 51.024601 37.0 56.553799 47.0 59.012699 999.0 71.012604 369.0 72.007698 60.0 72.991699 112.0 74.023399 76.0 74.985802 60.0 74.9897 911.0 78.957603 162.0 85.028198 143.0 87.055199 77.0 88.0392 236.0 89.023102 837.0 91.797501 102.0 91.802902 71.0 96.007599 62.0 96.959 72.0 96.968201 204.0 99.0439 111.0 99.454803 45.0 101.0233 345.0 113.023102 238.0 114.008904 47.0 114.054802 87.0 116.070396 122.0 119.033997 243.0 119.049301 242.0 128.034805 96.0 130.086197 131.0 133.341599 48.0 135.043793 50.0 135.628006 50.0 136.990402 631.0 141.055206 61.0 161.132797 196.0 163.039093 203.0 164.070694 48.0 166.086594 53.0 178.026398 66.0 205.122604 404.0 224.692993 56.0 249.113098 433.0 322.19809 57.0 381.978699 56.0 408.767487 64.0 410.760498 65.0 465.272491 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347576 PEPMASS=295.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 122.0744 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347576 SCANS=26037 67.019302 18.0 72.993401 27.0 83.014 12.0 85.0299 223.0 101.025002 18.0 111.0093 999.0 111.040604 11.0 129.020096 51.0 154.999298 181.0 173.009903 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347577 PEPMASS=348.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metoprolol acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D3_NEG:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347577 SCANS=26038 52.1068 23.0 58.2575 24.0 59.1521 22.0 62.278702 21.0 68.272003 21.0 76.136002 20.0 95.049202 41.0 98.442001 21.0 102.055099 92.0 106.041801 353.0 107.049599 191.0 108.5839 18.0 109.649597 25.0 114.091904 23.0 121.065201 217.0 123.044403 36.0 132.366104 20.0 135.644699 24.0 146.275696 23.0 173.020996 131.0 183.9077 22.0 184.058594 31.0 199.3526 22.0 219.630493 23.0 222.148895 999.0 241.906998 20.0 266.139313 67.0 285.588806 26.0 288.120087 116.0 348.141815 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347578 PEPMASS=521.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 372.105 Da; putative annotation: Secologanoside; putative formula: C16H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347578 SCANS=26039 50.558201 45.0 51.142502 50.0 59.012501 999.0 68.996902 135.0 69.033203 470.0 71.012497 565.0 72.991898 69.0 73.028099 94.0 75.007103 88.0 78.957603 67.0 85.028099 128.0 89.023003 405.0 95.048897 133.0 101.023201 277.0 103.181 50.0 109.028099 130.0 113.022903 143.0 114.203796 53.0 115.919296 112.0 116.927101 115.0 119.033501 156.0 121.027901 171.0 121.064598 89.0 131.033203 106.0 135.028793 133.0 145.992706 54.0 149.0439 77.0 159.044006 97.0 161.044205 64.0 179.055298 115.0 209.044998 90.0 223.060593 246.0 241.050797 71.0 255.064896 95.0 313.104095 54.0 344.124115 109.0 359.149689 830.0 371.099213 87.0 403.126099 54.0 477.159485 176.0 521.149719 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347579 PEPMASS=498.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 319.1062 Da; putative annotation: N/A; putative formula: C9H17N7O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_31_st2a_FR_1h_5ul_ddms2:scan:3372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347579 SCANS=26040 58.004902 28.0 59.012798 999.0 69.033501 138.0 71.012802 590.0 73.028503 47.0 83.012802 29.0 83.136803 27.0 84.542297 27.0 85.028397 69.0 87.007599 62.0 89.0233 515.0 92.914398 30.0 95.012802 32.0 97.028297 140.0 99.007797 41.0 101.0233 282.0 113.0233 213.0 119.033897 217.0 131.036606 801.0 132.044296 33.0 141.018295 82.0 143.033798 27.0 144.044403 75.0 145.052307 89.0 146.060104 739.0 160.075699 31.0 171.830597 29.0 177.541901 29.0 179.055206 51.0 185.047104 28.0 187.062698 42.0 188.070694 77.0 202.086197 55.0 203.058304 37.0 216.065704 30.0 218.081604 312.0 222.055801 31.0 222.737 38.0 222.744598 36.0 230.082108 29.0 234.076599 240.0 240.065994 68.0 241.073502 41.0 248.091995 44.0 256.096893 56.0 276.087402 34.0 303.468994 44.0 371.312988 28.0 481.826813 29.0 497.506989 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347580 PEPMASS=577.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylglutarylcarnitine (delta mass: 289.153 Da; putative annotation: N/A; putative formula: C14H27NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347580 SCANS=26041 51.792801 13.0 66.193703 16.0 72.132301 15.0 72.155998 13.0 84.910698 17.0 92.060799 20.0 92.065697 36.0 100.815102 16.0 101.060402 84.0 105.0839 13.0 116.180801 15.0 127.039902 38.0 134.901505 15.0 145.050705 999.0 152.339294 17.0 154.682999 16.0 159.067001 26.0 288.145599 182.0 343.741302 16.0 411.557495 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347581 PEPMASS=412.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 71.0888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G11:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347581 SCANS=26042 51.767399 77.0 56.536701 87.0 56.850899 91.0 58.877499 87.0 59.0131 458.0 70.078201 95.0 71.013298 497.0 72.992401 89.0 73.028603 98.0 77.6819 90.0 89.024101 999.0 92.4562 91.0 101.024399 245.0 113.024597 324.0 117.495796 101.0 119.034798 366.0 122.223297 111.0 143.034897 146.0 153.019196 149.0 153.182007 96.0 164.139008 95.0 165.055603 143.0 178.094894 100.0 179.055695 146.0 205.014694 149.0 267.889313 106.0 360.601898 105.0 385.188507 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347582 PEPMASS=567.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 226.1565 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347582 SCANS=26043 57.034599 18.0 59.013901 999.0 68.995796 63.0 69.034897 12.0 71.013901 225.0 73.029602 162.0 78.959198 10.0 81.034897 20.0 83.014 41.0 85.029602 114.0 87.008797 10.0 89.024498 87.0 95.014099 15.0 99.045403 27.0 99.925903 10.0 100.933899 50.0 101.024498 94.0 112.985901 30.0 113.024498 59.0 115.920898 19.0 116.928802 18.0 117.056198 13.0 119.035103 31.0 130.944794 13.0 135.066299 82.0 143.0354 12.0 161.025299 11.0 161.046097 24.0 177.076904 20.0 179.034698 13.0 179.056595 24.0 201.077896 20.0 205.072098 11.0 207.139099 30.0 209.082199 19.0 209.118301 67.0 225.149796 99.0 227.129196 449.0 269.140015 38.0 279.10849 88.0 287.149811 37.0 297.119293 172.0 339.13031 22.0 531.245178 18.0 549.255981 89.0 567.266479 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347583 PEPMASS=698.631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 519.5752 Da; putative annotation: N/A; putative formula: C36H73N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:8188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347583 SCANS=26044 57.6078 29.0 59.009499 26.0 59.012501 925.0 69.585503 58.0 69.5896 25.0 70.028503 68.0 71.012497 516.0 72.044098 43.0 72.991699 57.0 73.028198 45.0 74.023499 92.0 75.007401 286.0 77.6278 34.0 78.957703 194.0 83.012398 30.0 85.028099 104.0 88.039299 33.0 89.023201 317.0 96.779099 32.0 100.0392 119.0 101.023201 250.0 113.023102 189.0 116.033897 57.0 118.0495 234.0 119.033501 211.0 130.049606 134.0 143.034103 42.0 152.994705 50.0 161.044098 33.0 179.055496 86.0 197.190704 79.0 225.185806 33.0 225.221298 38.0 243.196793 29.0 253.216705 25.0 255.233093 47.0 267.23291 66.0 268.228699 27.0 279.233307 45.0 280.236511 71.0 338.266907 24.0 374.242615 33.0 374.291199 999.0 375.294098 33.0 399.349487 25.0 518.458618 452.0 519.46167 35.0 536.468628 198.0 698.518616 331.0 698.63208 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347584 PEPMASS=427.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 266.0559 Da; putative annotation: N/A; putative formula: C12H16N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081163:pool_51_MSMS2neg:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347584 SCANS=26045 59.012798 78.0 59.013199 145.0 59.013699 208.0 59.014099 187.0 59.0145 114.0 59.0149 46.0 66.217796 29.0 66.221802 32.0 71.013298 43.0 71.013901 52.0 71.014397 39.0 73.028503 53.0 73.029099 83.0 73.029701 85.0 73.030296 56.0 83.012398 28.0 83.013199 48.0 83.013901 59.0 83.014603 44.0 101.021698 57.0 101.022598 129.0 101.023598 207.0 101.024597 230.0 101.025497 158.0 101.026497 82.0 161.041199 33.0 161.043106 60.0 161.044998 84.0 161.046997 72.0 161.048904 43.0 249.093704 37.0 249.097397 52.0 249.101105 45.0 249.104904 27.0 341.090515 32.0 383.070312 31.0 383.077393 95.0 383.084503 328.0 383.091614 657.0 383.098694 999.0 383.105804 966.0 383.112915 614.0 383.120087 287.0 383.127197 81.0 383.134308 27.0 384.089294 40.0 384.096497 75.0 384.103607 107.0 384.110687 94.0 384.117889 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347585 PEPMASS=543.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""Arbutin, 98+% CollisionEnergy:205060"" (delta mass: 272.0891 Da; putative annotation: N/A; putative formula: C6H17N4O6P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347585 SCANS=26046 71.013199 93.0 73.0289 16.0 85.029099 60.0 95.013802 37.0 99.008499 16.0 101.024399 41.0 108.021698 999.0 109.029701 37.0 113.0243 42.0 121.029404 14.0 123.008698 33.0 133.029404 15.0 143.035004 12.0 151.039993 33.0 159.029495 19.0 161.045593 200.0 163.040298 14.0 271.082306 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347586 PEPMASS=559.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 384.2518 Da; putative annotation: N/A; putative formula: C22H40OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:7442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347586 SCANS=26047 55.017502 19.0 57.0331 89.0 58.004299 22.0 59.012402 111.0 62.1436 34.0 68.996696 17.0 69.0326 18.0 70.140503 15.0 71.012299 517.0 72.9916 95.0 73.028 76.0 75.007202 582.0 83.012299 59.0 85.028 738.0 86.287598 16.0 87.007202 167.0 89.023003 64.0 92.106201 31.0 92.112198 45.0 95.012497 106.0 95.9673 15.0 96.9589 27.0 99.007301 274.0 101.023003 167.0 103.002502 37.0 111.007401 149.0 113.023102 999.0 113.031303 30.0 115.002296 68.0 117.017998 41.0 125.023003 17.0 129.017807 76.0 141.018494 19.0 146.678894 19.0 157.013397 36.0 159.029205 39.0 159.237396 14.0 161.044907 75.0 167.369202 14.0 175.024094 126.0 178.084 15.0 195.069504 55.0 335.061401 70.0 436.765686 21.0 479.196594 35.0 499.249115 16.0 502.15329 17.0 541.263916 23.0 559.276978 868.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347587 PEPMASS=314.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 111.9772 Da; putative annotation: N/A; putative formula: C8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347587 SCANS=26048 51.230301 24.0 59.7733 21.0 64.871498 22.0 68.934502 26.0 83.049896 103.0 92.050499 478.0 98.744698 25.0 99.785797 25.0 109.025101 51.0 109.029404 999.0 127.6754 27.0 136.798096 20.0 156.081894 29.0 158.060806 46.0 176.992096 23.0 202.087402 114.0 224.873901 25.0 308.081909 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347588 PEPMASS=447.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 106.0776 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347588 SCANS=26049 55.993801 69.0 57.5144 79.0 59.012501 497.0 60.548199 67.0 64.015999 75.0 65.516197 66.0 66.447998 75.0 71.012497 699.0 73.028 170.0 74.023399 79.0 85.027901 219.0 85.038696 84.0 89.023003 742.0 91.274101 91.0 91.800003 177.0 96.968201 149.0 99.007004 85.0 101.022903 379.0 102.284599 90.0 105.078697 67.0 109.027496 86.0 113.022797 225.0 116.070099 97.0 119.0336 235.0 123.043503 556.0 137.0233 268.0 139.075195 140.0 151.074997 304.0 152.0103 134.0 153.054504 999.0 161.044601 138.0 163.075302 539.0 167.034698 138.0 168.078796 144.0 179.106705 220.0 181.882507 108.0 203.106598 165.0 221.117294 587.0 224.429398 87.0 239.129196 94.0 337.154602 78.0 343.896698 84.0 372.723907 80.0 409.046204 93.0 409.260315 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347589 PEPMASS=693.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:10714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347589 SCANS=26050 71.013199 16.0 101.0242 16.0 113.024399 29.0 123.008797 52.0 124.016602 12.0 125.024399 216.0 126.028 14.0 151.003601 44.0 165.128601 38.0 166.998398 13.0 168.006302 66.0 169.014297 999.0 170.0177 64.0 183.138794 56.0 193.014206 21.0 197.154694 11.0 207.030106 11.0 209.118607 12.0 211.024902 517.0 211.035294 12.0 212.028198 48.0 221.044998 13.0 223.024994 11.0 227.128998 79.0 228.132294 13.0 241.035599 41.0 271.04599 587.0 272.049286 62.0 295.04541 38.0 313.05661 134.0 465.067688 49.0 466.071198 12.0 541.191711 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347590 PEPMASS=337.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 171.0888 Da; putative annotation: N/A; putative formula: C8H13NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347590 SCANS=26051 92.050499 30.0 107.037697 44.0 108.045502 338.0 109.048698 24.0 110.061203 51.0 120.045403 44.0 121.053299 103.0 122.024696 46.0 122.061203 999.0 123.0644 88.0 135.032593 63.0 136.040405 30.0 138.056107 334.0 139.027496 24.0 139.059296 18.0 148.040604 18.0 150.056107 678.0 151.059296 60.0 153.043106 115.0 166.050995 149.0 167.054703 16.0 168.066696 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347591 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 223.0993 Da; putative annotation: N/A; putative formula: C7H17N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B1:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347591 SCANS=26052 55.086601 76.0 59.013199 735.0 65.045601 69.0 71.013397 437.0 75.858597 66.0 81.502197 94.0 86.992599 70.0 88.538498 80.0 89.0242 999.0 89.5383 80.0 101.024498 401.0 105.881302 90.0 113.024597 239.0 117.082802 89.0 119.035301 303.0 153.018204 109.0 215.071503 161.0 296.105408 106.0 311.1297 424.0 322.72821 92.0 341.104797 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347592 PEPMASS=655.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 309.1076 Da; putative annotation: N/A; putative formula: C13H27NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347592 SCANS=26053 78.959099 999.0 87.008797 98.0 91.8638 11.0 96.969597 196.0 98.060997 31.0 107.036301 12.0 134.047195 159.0 150.980194 11.0 346.056488 111.0 543.948425 10.0 604.763184 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347593 PEPMASS=332.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 153.4439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:5783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347593 SCANS=26054 57.033199 35.0 59.012501 992.0 60.0158 20.0 61.987 23.0 71.012398 544.0 72.015701 20.0 72.991699 64.0 73.028198 32.0 75.007301 156.0 79.956001 19.0 82.028397 31.0 83.012398 41.0 85.028099 135.0 87.007301 109.0 89.022903 999.0 90.026497 35.0 95.012497 34.0 99.007401 41.0 99.924301 27.0 101.023102 325.0 113.023003 309.0 113.995003 52.0 114.025902 21.0 117.017799 20.0 119.0336 280.0 126.0187 27.0 129.018402 26.0 131.033798 40.0 132.0289 19.0 135.019104 18.0 135.028702 265.0 136.031799 21.0 143.033798 37.0 149.044296 99.0 160.039398 29.0 161.044296 34.0 165.039703 79.0 174.015793 72.0 179.054901 104.0 214.913193 22.0 216.987701 23.0 232.922897 25.0 240.989197 19.0 252.988907 22.0 254.906097 139.0 255.906403 24.0 256.90451 20.0 261.061707 43.0 314.873199 39.0 321.081909 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347594 PEPMASS=818.637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 639.5811 Da; putative annotation: N/A; putative formula: C40H73N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:13243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347594 SCANS=26055 58.9729 109.0 59.012501 606.0 71.012398 492.0 82.263702 106.0 89.023003 225.0 96.7808 415.0 99.082001 103.0 101.022903 132.0 113.022903 138.0 177.429398 139.0 179.054901 135.0 185.070801 111.0 201.893005 124.0 272.423004 113.0 281.285004 121.0 307.562714 109.0 592.567078 189.0 772.63208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347595 PEPMASS=723.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 386.1937 Da; putative annotation: N/A; putative formula: C19H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:7616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347595 SCANS=26056 93.034203 38.0 111.044998 18.0 119.050102 30.0 125.0242 13.0 137.0242 30.0 155.034897 43.0 163.039993 160.0 164.043396 17.0 169.014099 20.0 173.045395 999.0 174.048706 68.0 191.056107 56.0 337.093109 129.0 338.09671 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347596 PEPMASS=775.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 686.3146 Da; putative annotation: N/A; putative formula: C39H50N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347596 SCANS=26057 58.005402 11.0 59.013199 399.0 71.013397 101.0 72.9925 25.0 85.029198 30.0 89.0242 74.0 101.024498 63.0 113.024498 36.0 119.035004 25.0 163.1129 28.0 207.103195 22.0 387.166199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347597 PEPMASS=469.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 320.1217 Da; putative annotation: N/A; putative formula: C12H20N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-3-E066_IR002__275:scan:4548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347597 SCANS=26058 51.995201 19.0 55.295399 16.0 55.554001 24.0 55.769199 17.0 58.028198 173.0 59.012199 427.0 70.064301 26.0 71.0121 270.0 85.027702 35.0 89.022697 221.0 90.724998 24.0 95.908501 23.0 101.022903 264.0 108.976303 26.0 113.023102 96.0 113.070503 159.0 114.054298 206.0 120.611 26.0 131.033401 119.0 141.015793 207.0 149.044098 35.0 157.060593 999.0 191.055603 25.0 207.450897 27.0 210.351196 25.0 246.794495 25.0 337.157715 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347598 PEPMASS=894.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 714.9814 Da; putative annotation: N/A; putative formula: C22H17N7O13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:4172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347598 SCANS=26059 53.6945 49.0 59.013199 999.0 61.987499 132.0 62.791901 53.0 71.013 653.0 77.203499 50.0 89.024002 856.0 90.999702 126.0 100.960899 371.0 101.0243 482.0 101.060898 457.0 112.985901 103.0 113.024696 151.0 119.034897 285.0 148.040497 73.0 179.055496 195.0 255.230698 64.0 281.939392 371.0 302.661407 59.0 315.943787 77.0 337.348694 280.0 438.397186 473.0 443.121185 63.0 543.963684 125.0 805.988098 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347599 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 206.0953 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347599 SCANS=26060 56.6675 52.0 58.645699 49.0 59.012798 465.0 64.089302 55.0 64.312599 51.0 64.314102 48.0 67.222801 51.0 68.580597 64.0 70.571198 48.0 71.012901 313.0 71.525803 50.0 73.4189 48.0 81.477898 48.0 85.028503 60.0 89.023499 165.0 89.025597 53.0 93.7314 51.0 101.023399 117.0 102.8246 56.0 107.136398 60.0 109.566902 55.0 113.023499 127.0 113.881203 58.0 119.033798 58.0 135.117203 237.0 149.023697 110.0 156.132294 61.0 159.117294 63.0 161.096497 261.0 164.047501 75.0 168.701004 65.0 170.055801 60.0 179.1073 999.0 184.545593 53.0 190.098099 57.0 203.019302 76.0 219.982803 82.0 223.097107 106.0 284.297699 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347600 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.047 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347600 SCANS=26061 59.0131 447.0 69.878998 86.0 71.013298 855.0 72.9925 95.0 85.028999 182.0 87.008202 94.0 89.024101 584.0 99.008797 90.0 99.795799 91.0 101.024498 195.0 113.024498 170.0 115.003799 450.0 119.034798 226.0 133.014603 549.0 179.055801 144.0 192.766998 98.0 207.575699 97.0 232.954498 93.0 290.292999 88.0 295.102905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347601 PEPMASS=412.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 249.1219 Da; putative annotation: N/A; putative formula: C11H23NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_7_HILICneg:scan:12732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347601 SCANS=26062 45.799099 57.0 59.014 954.0 60.930401 27.0 70.030296 31.0 71.014 72.0 73.029297 43.0 85.029503 94.0 89.024696 184.0 91.0401 39.0 101.024597 121.0 103.040199 160.0 110.061501 24.0 114.056396 45.0 119.0355 70.0 126.056198 169.0 145.051804 32.0 151.206696 26.0 163.061905 99.0 167.782593 28.0 266.125214 67.0 412.182709 999.0 412.249603 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347602 PEPMASS=403.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.9439 Da; putative annotation: N/A; putative formula: C5H4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-013:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347602 SCANS=26063 58.029701 18.0 59.013699 232.0 61.9883 999.0 71.013901 183.0 72.017303 33.0 72.993103 47.0 75.008797 50.0 82.954201 17.0 85.029503 17.0 87.008797 32.0 89.024399 289.0 90.027702 58.0 101.024399 134.0 102.027802 38.0 113.024399 89.0 114.027702 38.0 115.076401 23.0 119.016998 16.0 119.035004 121.0 120.0383 35.0 129.092102 23.0 131.035004 15.0 141.128601 18.0 143.035004 17.0 143.107803 63.0 145.087006 16.0 155.107803 36.0 156.102997 37.0 157.123398 52.0 161.045593 20.0 169.123398 20.0 170.118698 102.0 171.139206 22.0 173.118393 60.0 179.056305 54.0 180.059601 31.0 182.118698 30.0 184.134293 36.0 186.113602 70.0 198.149994 20.0 200.129303 115.0 214.145004 63.0 216.124207 27.0 228.160599 24.0 294.243988 19.0 328.249695 25.0 330.265503 22.0 342.11261 48.0 401.306793 19.0 402.309998 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347603 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 40.031 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347603 SCANS=26064 57.0341 70.0 58.029202 51.0 59.013401 132.0 64.8386 45.0 68.995201 65.0 69.034103 49.0 71.013397 127.0 72.992599 82.0 73.028999 58.0 75.008102 57.0 79.956703 47.0 80.9645 132.0 83.0494 51.0 85.0289 87.0 87.005501 70.0 87.008003 999.0 97.0289 60.0 109.028801 57.0 111.007797 63.0 111.044403 56.0 112.985001 87.0 113.023804 61.0 121.0289 136.0 123.044502 59.0 125.024002 51.0 129.019104 57.0 134.893906 289.0 134.899307 48.0 146.414398 68.0 146.421799 124.0 146.430206 191.0 146.439499 183.0 146.4478 125.0 146.455902 64.0 154.507904 50.0 176.8582 55.0 178.271698 135.0 178.280899 71.0 188.997894 106.0 189.033798 61.0 189.090805 49.0 190.085693 49.0 233.023605 46.0 233.091995 89.0 233.116699 73.0 241.791702 167.0 245.065094 217.0 277.013 55.0 277.091187 659.0 277.118195 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347604 PEPMASS=690.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 344.0294 Da; putative annotation: N/A; putative formula: C16H4N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347604 SCANS=26065 57.403599 10.0 78.959 999.0 96.969704 198.0 117.701698 13.0 118.634903 15.0 134.047195 154.0 150.980194 19.0 171.007004 14.0 231.729004 19.0 263.1586 17.0 272.18219 18.0 346.055786 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347605 PEPMASS=795.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cnidioside B (delta mass: 398.138 Da; putative annotation: N/A; putative formula: C23H18N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8492:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347605 SCANS=26066 176.048401 263.0 191.072495 93.0 202.026199 12.0 217.051895 30.0 220.035599 52.0 235.061905 999.0 236.066101 22.0 397.114105 189.0 398.117798 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347606 PEPMASS=491.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00586 Quercitrin (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:9523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347606 SCANS=26067 59.0131 12.0 95.013397 10.0 107.013702 12.0 113.024399 15.0 121.029297 10.0 151.003494 95.0 163.003403 11.0 169.013901 17.0 178.998398 55.0 243.029999 19.0 255.029907 77.0 256.033386 10.0 271.024597 160.0 272.0289 29.0 300.027405 999.0 301.034393 489.0 302.038788 69.0 315.050995 87.0 316.054291 22.0 447.092804 78.0 491.082611 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347607 PEPMASS=245.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 28.0317 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347607 SCANS=26068 53.0639 16.0 53.983799 15.0 55.663898 14.0 57.799702 15.0 71.012001 17.0 80.022102 14.0 85.028297 18.0 92.662598 17.0 108.170998 16.0 113.022903 24.0 116.070602 618.0 128.024597 29.0 128.034195 999.0 128.041794 21.0 129.102402 18.0 130.086502 24.0 130.982697 32.0 133.432098 17.0 149.712997 16.0 158.978104 28.0 165.104202 22.0 180.502106 19.0 183.113098 107.0 209.093597 121.0 216.968597 171.0 217.0737 75.0 227.103699 110.0 240.802505 17.0 244.129303 25.0 245.068405 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347608 PEPMASS=747.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 568.3616 Da; putative annotation: N/A; putative formula: C32H56O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347608 SCANS=26069 55.972801 140.0 57.499599 138.0 57.669399 146.0 59.013 898.0 66.241203 143.0 71.012901 425.0 71.104401 139.0 85.029099 254.0 89.023903 394.0 90.567497 164.0 94.352402 174.0 101.0243 260.0 102.005302 149.0 113.024002 172.0 115.884598 142.0 119.035103 205.0 151.458893 165.0 179.055603 196.0 727.409912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347609 PEPMASS=589.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 248.1078 Da; putative annotation: N/A; putative formula: C13H17N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347609 SCANS=26070 63.2966 60.0 96.007103 70.0 100.933998 89.0 116.929001 999.0 189.828506 66.0 209.048004 135.0 245.810806 56.0 265.110504 113.0 286.888214 95.0 291.119507 84.0 307.120392 495.0 319.120911 169.0 337.133087 302.0 349.130798 120.0 367.141113 93.0 409.149902 107.0 439.161407 90.0 469.172089 75.0 503.061401 69.0 503.146301 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347610 PEPMASS=535.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 304.0397 Da; putative annotation: N/A; putative formula: C9H13N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347610 SCANS=26071 117.788696 12.0 128.270294 10.0 159.0495 12.0 194.051804 13.0 195.051605 12.0 202.025604 999.0 203.029297 192.0 204.027802 21.0 213.053802 112.0 217.0858 14.0 222.133194 10.0 225.004501 10.0 225.051895 12.0 227.032303 13.0 230.088699 12.0 236.040497 10.0 244.1465 10.0 247.073196 11.0 259.0914 11.0 267.007599 12.0 281.038696 16.0 286.008514 48.0 286.125305 12.0 287.015991 36.0 311.085785 13.0 317.04361 11.0 318.266815 10.0 329.012512 12.0 341.093689 12.0 345.023987 10.0 370.158813 12.0 467.122803 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347611 PEPMASS=287.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-2-carboxylic acid (delta mass: 127.0672 Da; putative annotation: N/A; putative formula: C5H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:35_b2t3_Pbt:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347611 SCANS=26072 59.250099 23.0 64.2845 27.0 69.132797 23.0 116.016998 120.0 116.070801 999.0 126.055298 72.0 134.972794 27.0 136.200897 24.0 140.379196 29.0 151.087204 27.0 160.043198 169.0 207.113495 30.0 243.124695 35.0 287.1073 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347612 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347612 SCANS=26073 51.360901 13.0 54.161098 15.0 56.920101 13.0 57.033298 31.0 59.012402 62.0 71.012398 46.0 74.305801 16.0 79.955704 19.0 85.028099 89.0 95.012299 36.0 97.028198 18.0 99.007103 27.0 101.3358 16.0 111.0438 60.0 113.023102 74.0 134.036102 19.0 135.0439 293.0 153.055298 21.0 160.841202 50.0 175.111404 19.0 178.025604 20.0 179.018097 40.0 179.034103 999.0 179.070007 62.0 186.068497 34.0 198.068405 20.0 214.062897 24.0 226.062897 58.0 242.058304 30.0 257.081787 64.0 275.092499 29.0 355.0578 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347613 PEPMASS=243.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 105.9789 Da; putative annotation: N/A; putative formula: C4H-2N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347613 SCANS=26074 51.301399 38.0 51.810101 42.0 60.035198 48.0 70.791397 112.0 71.012398 71.0 79.955902 66.0 80.963898 387.0 83.012398 38.0 83.048798 127.0 90.033798 39.0 93.069901 82.0 95.012299 59.0 97.028198 48.0 97.064598 43.0 99.392197 41.0 107.049004 79.0 109.028297 50.0 109.064102 52.0 110.023399 78.0 111.043701 154.0 111.079903 162.0 122.035896 187.0 122.974098 112.0 125.059196 223.0 127.0504 101.0 137.059601 999.0 139.038406 42.0 152.984497 111.0 182.995499 135.0 195.5215 61.0 199.024002 59.0 206.996002 47.0 231.898605 44.0 243.017197 330.0 243.050003 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347614 PEPMASS=989.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Apigenin 7-glucuronide (delta mass: 544.0615 Da; putative annotation: N/A; putative formula: C24H12N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347614 SCANS=26075 71.012604 28.0 75.0075 24.0 85.028297 114.0 87.0075 12.0 95.012604 34.0 96.9589 46.0 96.968399 23.0 99.007599 40.0 103.002502 25.0 113.0233 265.0 115.002602 12.0 117.018303 20.0 129.018295 13.0 175.024002 78.0 269.045685 999.0 270.049103 24.0 445.078003 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347615 PEPMASS=489.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-apioside (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096877_n:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347615 SCANS=26076 52.458599 25.0 57.463001 25.0 67.797798 29.0 69.701698 26.0 73.055199 27.0 74.182297 28.0 75.076103 25.0 76.1222 24.0 78.079498 28.0 84.9832 24.0 92.8041 28.0 125.023003 73.0 136.981293 28.0 137.023193 228.0 139.061493 33.0 151.0392 49.0 179.033997 40.0 203.070908 47.0 216.943802 40.0 220.777206 30.0 245.082596 114.0 289.071808 999.0 311.053009 270.0 421.115387 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347616 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347616 SCANS=26077 57.033798 29.0 59.012901 58.0 71.012703 40.0 73.028099 53.0 75.008003 28.0 81.034302 17.0 85.028099 47.0 87.0075 999.0 87.019699 32.0 113.022499 17.0 115.039001 17.0 129.017899 38.0 172.459305 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347617 PEPMASS=452.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 273.0852 Da; putative annotation: N/A; putative formula: C14H16N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347617 SCANS=26078 59.012501 999.0 71.012604 568.0 81.537598 102.0 85.028198 216.0 89.023102 408.0 96.007896 100.0 96.6353 105.0 101.023201 307.0 105.736603 93.0 108.044701 126.0 112.039299 174.0 113.022903 208.0 113.872597 105.0 127.161301 110.0 134.023804 164.0 136.039398 326.0 139.026306 150.0 154.049896 127.0 162.018494 230.0 179.054398 152.0 194.045197 459.0 195.052597 239.0 210.076706 385.0 248.906799 109.0 252.088501 214.0 358.117188 112.0 372.129303 253.0 390.140198 217.0 452.141998 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347618 PEPMASS=688.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 236.2146 Da; putative annotation: N/A; putative formula: C16H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347618 SCANS=26079 62.963902 33.0 78.959099 999.0 96.969902 18.0 122.001602 70.0 140.012299 118.0 152.996399 12.0 196.038605 18.0 253.218094 107.0 254.222107 17.0 255.233994 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347619 PEPMASS=599.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methylglutarylcarnitine (delta mass: 311.1238 Da; putative annotation: N/A; putative formula: C13H21N5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347619 SCANS=26080 83.0504 12.0 101.060799 125.0 127.039902 64.0 145.050598 999.0 159.066406 29.0 288.145599 128.0 310.116394 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347620 PEPMASS=211.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 101.0478 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347620 SCANS=26081 81.033699 54.0 93.0345 144.0 93.045601 115.0 96.048698 234.0 97.024399 39.0 106.067001 20.0 108.0186 83.0 110.022003 63.0 111.012398 147.0 121.029099 219.0 122.0289 165.0 122.062798 66.0 124.020103 44.0 138.056595 257.0 139.045395 141.0 139.088303 94.0 147.045593 97.0 153.044296 98.0 167.041199 103.0 167.083206 999.0 195.927505 84.0 211.072403 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347621 PEPMASS=240.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 130.9454 Da; putative annotation: N/A; putative formula: C3H2NO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_0HRS_C_LIPID_058_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347621 SCANS=26082 59.168598 43.0 99.068199 15.0 110.0233 80.0 114.061203 19.0 115.172302 14.0 117.095299 23.0 121.110901 12.0 138.035797 18.0 140.094498 20.0 144.936493 58.0 147.053894 23.0 151.151993 23.0 153.121796 43.0 154.0625 43.0 155.104294 35.0 156.115204 60.0 157.163101 12.0 159.0858 87.0 159.871994 13.0 165.161499 66.0 166.071106 26.0 167.191696 40.0 168.101593 75.0 170.130203 26.0 172.439407 31.0 173.120697 90.0 173.937393 21.0 177.100204 34.0 179.085007 16.0 181.032104 87.0 182.135696 181.0 183.151199 260.0 194.490295 66.0 195.207993 54.0 196.127701 26.0 196.970093 999.0 197.976501 80.0 199.037796 172.0 201.176102 37.0 210.194504 16.0 211.107193 48.0 212.0858 88.0 213.369507 111.0 214.218399 116.0 217.052795 18.0 222.162003 14.0 223.200607 208.0 223.994705 16.0 226.261093 29.0 240.183701 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347622 PEPMASS=762.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 583.4821 Da; putative annotation: N/A; putative formula: C35H61N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:6980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347622 SCANS=26083 55.048302 27.0 55.4478 24.0 59.012501 654.0 69.312302 50.0 69.316299 127.0 71.012497 315.0 79.616898 57.0 84.3507 31.0 85.028198 63.0 89.023003 213.0 95.012703 33.0 96.778 57.0 99.8806 26.0 101.023102 151.0 113.022797 76.0 119.033798 68.0 179.054504 75.0 183.134705 24.0 197.190704 92.0 243.197098 56.0 307.923492 35.0 324.331512 30.0 536.468323 292.0 543.591675 28.0 554.479187 73.0 716.532471 999.0 717.54187 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347623 PEPMASS=762.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 583.4832 Da; putative annotation: N/A; putative formula: C28H61N11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:7132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347623 SCANS=26084 53.111 34.0 56.012501 35.0 58.004902 46.0 59.0098 47.0 59.0126 585.0 66.475998 38.0 69.072304 213.0 69.076599 213.0 69.729202 45.0 71.012604 352.0 71.032204 36.0 72.991699 52.0 75.003998 34.0 78.957603 62.0 79.616898 56.0 85.028 54.0 89.023399 117.0 90.046997 37.0 96.778 153.0 101.023102 144.0 113.022903 72.0 119.033699 86.0 158.554993 51.0 179.054901 57.0 183.879593 40.0 190.071396 43.0 197.189606 62.0 208.628601 41.0 211.208496 44.0 225.183899 48.0 243.195602 41.0 304.177795 38.0 327.820496 47.0 497.740814 44.0 536.467773 191.0 716.532898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347624 PEPMASS=985.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 822.5324 Da; putative annotation: N/A; putative formula: C37H58N24O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347624 SCANS=26085 55.661098 36.0 57.033901 37.0 59.010201 80.0 59.0131 999.0 62.056801 44.0 69.255898 38.0 71.013199 121.0 73.028603 58.0 85.028999 129.0 89.024002 162.0 101.0243 137.0 103.039902 121.0 119.034698 61.0 141.091904 859.0 141.101898 77.0 163.061005 172.0 169.123199 632.0 231.775604 44.0 305.159302 318.0 311.222107 169.0 333.192596 143.0 436.200409 50.0 475.288788 197.0 548.87561 55.0 637.072998 52.0 900.748779 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347625 PEPMASS=955.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 478.173 Da; putative annotation: N/A; putative formula: C20H27N6O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347625 SCANS=26086 50.074402 20.0 51.457199 21.0 52.942902 25.0 54.450001 25.0 59.012402 418.0 59.137402 23.0 62.072498 27.0 63.311001 33.0 71.008698 40.0 71.012398 543.0 73.028 53.0 79.105904 26.0 81.033096 41.0 82.8395 26.0 83.012199 27.0 89.023003 987.0 95.702904 23.0 97.028099 57.0 99.0075 165.0 101.023003 152.0 113.023003 102.0 115.038902 48.0 119.033401 32.0 125.023201 527.0 131.033798 93.0 143.033401 60.0 149.044205 176.0 157.042999 30.0 161.044098 35.0 168.041595 66.0 183.066406 42.0 191.055603 111.0 233.066299 565.0 241.273193 25.0 293.088196 999.0 477.1633 87.0 554.265686 33.0 579.28418 33.0 816.59552 32.0 947.763184 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347626 PEPMASS=387.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 44.0778 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347626 SCANS=26087 55.017502 34.0 57.0331 38.0 58.004601 16.0 59.012501 999.0 70.164299 25.0 70.168098 23.0 71.008499 25.0 71.012497 638.0 72.991699 38.0 73.028198 84.0 75.007301 23.0 83.012398 35.0 85.028099 184.0 87.007401 31.0 89.017899 25.0 89.023102 396.0 89.038399 38.0 93.033302 49.0 95.012604 45.0 99.0075 38.0 101.023102 372.0 109.027901 33.0 113.022903 233.0 117.032997 28.0 119.033501 167.0 119.047897 15.0 121.027802 29.0 127.348503 16.0 130.0858 21.0 131.033203 28.0 134.025803 24.0 134.035904 414.0 137.022598 36.0 143.033401 48.0 147.043594 35.0 149.059402 29.0 152.082794 45.0 153.018494 17.0 159.028595 25.0 159.044403 20.0 161.044601 123.0 178.025696 15.0 179.054703 40.0 193.049606 279.0 225.148895 99.0 299.127808 19.0 343.1185 185.0 357.212891 37.0 387.108093 269.0 387.202209 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347627 PEPMASS=361.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 102.0688 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347627 SCANS=26088 50.570999 19.0 52.644901 20.0 53.214001 17.0 58.028702 27.0 59.012699 48.0 63.8563 20.0 71.012802 34.0 72.992104 35.0 78.958199 119.0 79.585403 19.0 79.956299 46.0 80.964302 127.0 81.318604 19.0 87.007599 60.0 96.959297 627.0 96.968803 44.0 99.008102 23.0 100.039398 33.0 101.023598 26.0 107.973701 22.0 110.974403 66.0 111.044098 20.0 113.023598 42.0 114.893799 21.0 126.903801 37.0 138.969604 41.0 159.860107 21.0 168.980698 37.0 198.991104 66.0 210.991196 43.0 224.749298 18.0 259.013794 105.0 303.356201 31.0 303.373199 40.0 317.111298 27.0 317.150696 21.0 328.925995 33.0 343.032013 178.0 360.957306 47.0 361.016205 38.0 361.041992 999.0 361.06781 145.0 361.104614 130.0 361.159912 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347628 PEPMASS=650.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 304.0455 Da; putative annotation: Thymidine 5'-monophosphate; putative formula: C10H13N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347628 SCANS=26089 50.978298 21.0 52.175201 20.0 52.7029 22.0 58.1422 26.0 78.953102 37.0 78.957703 999.0 82.1856 21.0 96.968102 199.0 102.274399 22.0 117.083397 26.0 125.034203 174.0 150.041199 68.0 155.0047 24.0 158.924194 106.0 168.058807 23.0 176.995407 78.0 195.005707 96.0 303.038605 59.0 346.053986 56.0 503.321198 25.0 588.57428 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347629 PEPMASS=814.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-2 (delta mass: 187.1102 Da; putative annotation: N/A; putative formula: C11H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087690:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep2:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347629 SCANS=26090 165.581406 15.0 173.417099 78.0 184.983795 164.0 186.1035 67.0 196.5952 16.0 200.9543 843.0 200.963699 12.0 230.292206 15.0 248.854401 14.0 255.233307 20.0 267.196289 26.0 269.212006 20.0 287.529297 15.0 292.040405 14.0 295.581909 16.0 304.290314 13.0 313.241302 15.0 314.502411 15.0 366.939514 999.0 366.966797 20.0 411.278015 16.0 423.364594 14.0 486.816193 17.0 494.548004 15.0 495.5289 16.0 532.87738 26.0 532.924805 980.0 532.973328 24.0 543.21991 15.0 620.164612 16.0 621.802795 15.0 764.979004 15.0 791.690186 15.0 814.391418 18.0 814.481079 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347630 PEPMASS=485.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 396.1184 Da; putative annotation: N/A; putative formula: C26H20O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347630 SCANS=26091 58.005299 19.0 59.013199 453.0 71.013397 114.0 72.9925 18.0 83.013298 13.0 85.029198 30.0 89.0242 72.0 95.013702 11.0 101.0243 50.0 113.024399 41.0 119.034798 17.0 163.113205 39.0 179.0112 37.0 207.1026 50.0 263.069092 14.0 305.079712 23.0 387.165985 999.0 425.122314 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347631 PEPMASS=452.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 111.0326 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347631 SCANS=26092 59.0126 999.0 61.3097 73.0 63.623299 72.0 68.961304 81.0 69.292999 345.0 69.296997 174.0 71.012604 594.0 85.028099 168.0 85.7043 84.0 89.023201 477.0 96.0075 79.0 96.776398 175.0 96.782402 156.0 97.403297 92.0 97.909599 87.0 101.022903 178.0 106.926804 77.0 113.023102 242.0 119.033501 129.0 120.858101 77.0 128.033997 146.0 134.0233 126.0 136.038696 255.0 139.026596 115.0 150.634598 78.0 154.050201 161.0 162.0186 145.0 166.049896 105.0 167.021103 77.0 192.065002 98.0 194.045197 358.0 195.052704 172.0 196.061005 103.0 210.076294 281.0 229.388504 99.0 252.087906 168.0 261.937286 84.0 335.019501 83.0 372.128998 319.0 390.138092 191.0 452.139496 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347632 PEPMASS=667.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 334.0904 Da; putative annotation: N/A; putative formula: C16H19N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048173blank_3Philic_P3c6_01_14257:scan:4216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347632 SCANS=26093 74.007004 190.0 117.034302 272.0 117.147301 53.0 119.0158 61.0 120.995102 58.0 158.061905 298.0 158.134903 39.0 160.8974 68.0 171.059204 115.0 192.048401 999.0 192.352005 33.0 192.704605 35.0 193.049606 68.0 193.874603 33.0 195.175507 31.0 201.065506 83.0 227.120102 55.0 230.042297 35.0 236.040207 743.0 236.774597 63.0 237.040207 46.0 237.115707 41.0 250.942001 44.0 257.08371 49.0 272.145294 60.0 289.086487 55.0 299.009003 50.0 307.083405 82.0 307.111694 58.0 312.108002 60.0 313.10849 71.0 313.351898 33.0 314.652191 35.0 315.080597 119.0 371.183014 79.0 395.354309 83.0 401.962097 66.0 414.253998 58.0 421.052704 42.0 421.22171 39.0 422.251404 47.0 422.568787 35.0 430.146606 102.0 450.143494 94.0 479.175598 33.0 534.070007 49.0 549.854614 79.0 560.18811 46.0 568.223999 82.0 621.307129 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347633 PEPMASS=539.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 376.2379 Da; putative annotation: N/A; putative formula: C19H37O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347633 SCANS=26094 59.013 567.0 71.013 68.0 72.992203 16.0 73.028702 51.0 85.028801 61.0 89.023903 126.0 101.024002 100.0 103.039597 113.0 119.034599 53.0 127.039497 10.0 145.050507 14.0 163.061005 89.0 169.123199 999.0 187.133698 32.0 333.191895 271.0 339.253296 74.0 503.321503 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347634 PEPMASS=416.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347634 SCANS=26095 59.013 115.0 71.0131 104.0 72.992401 14.0 73.028702 17.0 75.004898 13.0 75.008102 999.0 75.0112 15.0 85.028999 15.0 87.008102 15.0 89.023903 279.0 90.027901 10.0 97.479401 10.0 101.024101 184.0 105.018997 210.0 113.0243 113.0 119.034698 104.0 124.776497 12.0 131.035004 32.0 135.0298 24.0 143.034805 35.0 161.045395 59.0 178.3871 11.0 179.056 156.0 191.055801 109.0 192.059402 15.0 205.034607 11.0 213.924606 11.0 221.066605 22.0 341.109314 74.0 363.925598 12.0 367.358612 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347635 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 90.0831 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347635 SCANS=26096 53.2141 73.0 58.127998 76.0 59.013199 572.0 60.910999 86.0 71.013298 572.0 74.268799 86.0 89.024002 999.0 91.562103 78.0 91.915001 87.0 96.015503 92.0 97.315399 84.0 100.709602 87.0 101.024101 454.0 102.028198 121.0 107.083702 87.0 107.153801 98.0 113.0243 206.0 118.190498 84.0 119.034798 348.0 123.368401 101.0 125.0242 101.0 151.003494 238.0 151.526703 99.0 158.978699 331.0 161.045898 138.0 179.056305 177.0 205.122696 93.0 223.134003 146.0 226.965607 116.0 271.025085 357.0 272.030914 100.0 299.019806 299.0 300.0271 287.0 331.045593 679.0 365.182495 160.0 385.185486 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347636 PEPMASS=290.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 126.9388 Da; putative annotation: N/A; putative formula: C2H-2N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:5276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347636 SCANS=26097 57.0331 37.0 57.159801 17.0 59.009499 37.0 59.012501 999.0 60.0158 22.0 63.199799 18.0 63.9613 22.0 71.012299 82.0 72.991699 40.0 73.0103 68.0 73.027901 34.0 75.007301 80.0 79.2164 19.0 85.027901 175.0 87.007599 52.0 87.043602 95.0 89.023102 79.0 95.012497 48.0 97.028198 46.0 99.007301 87.0 100.038399 21.0 101.0233 21.0 108.043999 32.0 111.018501 33.0 113.022797 114.0 117.017899 24.0 119.0336 411.0 120.036797 25.0 125.023201 130.0 128.033798 226.0 129.0177 25.0 133.032593 21.0 133.049301 405.0 134.052307 35.0 141.015701 208.0 144.065399 41.0 148.061493 96.0 149.045303 32.0 158.044907 187.0 161.044601 35.0 163.060196 66.0 173.539307 23.0 178.990707 27.0 189.139893 19.0 192.804001 20.0 202.993195 21.0 209.918304 19.0 217.072098 29.0 282.007202 23.0 285.135803 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347637 PEPMASS=315.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxy-2-oxo-6-((1E)-prop-1-en-1-yl)-2H-pyran-3-yl)butane-1,2-dione (delta mass: 79.9931 Da; putative annotation: N/A; putative formula: C3HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347637 SCANS=26098 78.984497 31.0 81.032997 17.0 97.028099 112.0 109.027901 13.0 125.023102 999.0 147.010803 17.0 167.033997 17.0 189.022003 20.0 191.070602 11.0 235.061005 50.0 271.065613 10.0 315.054199 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347638 PEPMASS=779.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 630.2886 Da; putative annotation: N/A; putative formula: C30H46O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB12d:scan:6499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347638 SCANS=26099 58.004398 10.0 59.012199 999.0 71.006203 12.0 71.012199 520.0 72.991501 23.0 73.027802 312.0 75.007004 10.0 83.012199 165.0 85.027901 144.0 87.007103 12.0 89.022697 120.0 89.028 10.0 92.192802 18.0 95.012398 26.0 96.958397 21.0 99.007401 11.0 101.022797 526.0 113.022903 208.0 119.033501 46.0 125.023201 29.0 131.0336 59.0 136.038895 16.0 143.033798 41.0 147.028305 15.0 149.0439 41.0 155.033905 23.0 161.044205 101.0 191.018707 140.0 209.029404 411.0 277.1651 70.0 409.208801 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347639 PEPMASS=720.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 541.4268 Da; putative annotation: N/A; putative formula: C31H60NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:7953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347639 SCANS=26100 51.9543 48.0 59.012501 303.0 71.012398 186.0 73.526299 42.0 76.058296 84.0 85.289497 45.0 89.023102 179.0 89.209198 41.0 92.324402 39.0 95.649002 38.0 100.644699 42.0 101.023201 90.0 113.023499 65.0 119.033501 75.0 129.038101 40.0 139.277603 50.0 139.290695 40.0 169.945404 41.0 179.054092 79.0 213.248505 43.0 355.450897 46.0 504.442993 210.0 522.453125 70.0 684.505371 999.0 720.476929 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347640 PEPMASS=594.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 431.1219 Da; putative annotation: N/A; putative formula: C24H22N3OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347640 SCANS=26101 59.014099 999.0 60.017502 169.0 61.018398 139.0 71.014297 154.0 73.029701 93.0 85.0299 107.0 86.0336 39.0 89.024696 157.0 90.028397 24.0 101.025002 118.0 102.028397 40.0 103.040604 98.0 111.009598 37.0 119.035698 41.0 136.988602 36.0 183.068893 22.0 227.056702 126.0 228.061295 67.0 282.053009 28.0 283.059814 32.0 284.065399 58.0 285.069305 31.0 293.047607 77.0 294.050507 118.0 297.078491 29.0 298.080902 27.0 307.063202 53.0 308.065704 144.0 309.074799 100.0 310.037811 27.0 310.0755 65.0 313.0625 24.0 325.071899 77.0 326.076385 128.0 327.046997 35.0 327.0849 31.0 328.056885 95.0 338.076385 64.0 339.079407 46.0 340.082794 53.0 358.067291 54.0 368.087189 42.0 369.089386 48.0 370.092102 35.0 414.095306 79.0 428.109802 30.0 429.110199 45.0 430.112915 52.0 474.123291 43.0 594.182312 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347641 PEPMASS=828.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 350.2357 Da; putative annotation: N/A; putative formula: C23H30N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_11_NEG_fotoquimica_escuro_MB1_10min:scan:3758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347641 SCANS=26102 78.958199 16.0 140.010803 49.0 140.028198 12.0 161.993103 18.0 196.036102 130.0 214.048203 52.0 236.026596 38.0 242.040207 36.0 281.245087 999.0 478.2901 58.0 478.316101 10.0 496.824402 11.0 506.270111 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347642 PEPMASS=806.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 627.5488 Da; putative annotation: N/A; putative formula: C43H69N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_D6:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347642 SCANS=26103 59.013699 999.0 71.013901 619.0 72.993202 35.0 81.854698 28.0 85.029602 49.0 87.008904 41.0 89.024498 452.0 95.014198 43.0 101.0243 328.0 111.997498 29.0 113.024597 199.0 119.035004 190.0 143.0354 50.0 149.046097 34.0 161.046005 36.0 179.0569 127.0 225.223801 30.0 253.254501 201.0 299.260406 54.0 354.301697 322.0 760.601013 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347643 PEPMASS=223.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-caffeic acid - 40.0 eV (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_19_Col_Amb_1h_5ul_ddms2:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347643 SCANS=26104 89.038696 10.0 107.049202 38.0 117.0336 12.0 129.018402 17.0 134.036407 132.0 135.044205 999.0 151.039307 15.0 179.034302 77.0 223.024399 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347644 PEPMASS=770.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 591.4871 Da; putative annotation: N/A; putative formula: C37H61N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347644 SCANS=26105 58.0051 26.0 59.012798 999.0 60.016201 39.0 64.234901 21.0 71.012901 574.0 72.6185 20.0 72.992104 46.0 73.028603 21.0 75.181702 19.0 81.324303 20.0 83.012802 25.0 85.028503 68.0 89.016998 28.0 89.0233 810.0 90.026703 29.0 95.012802 38.0 101.023399 508.0 101.089897 22.0 112.985001 34.0 113.023399 257.0 119.033997 407.0 119.768501 24.0 131.0336 30.0 143.0336 47.0 161.045197 32.0 174.675995 22.0 179.055496 56.0 218.891098 78.0 223.206207 83.0 269.213409 38.0 294.243591 259.0 295.246307 64.0 306.0289 21.0 306.109314 21.0 544.472778 160.0 545.476379 84.0 562.483582 72.0 724.537781 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347645 PEPMASS=786.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 607.5188 Da; putative annotation: N/A; putative formula: C38H65N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347645 SCANS=26106 59.012798 999.0 61.9874 41.0 68.994797 78.0 71.012901 485.0 72.992401 33.0 73.028702 22.0 85.028603 56.0 89.023499 773.0 95.013397 34.0 101.0233 420.0 112.076103 25.0 112.984703 119.0 113.023399 221.0 119.034103 421.0 120.036697 23.0 123.2201 21.0 131.034103 38.0 143.0345 50.0 161.045197 27.0 179.055801 61.0 225.224503 28.0 237.226196 27.0 239.237701 46.0 253.254898 81.0 268.062286 25.0 278.249298 34.0 299.259186 42.0 301.995789 26.0 303.277313 58.0 324.290497 44.0 364.764587 21.0 560.503479 188.0 561.510315 101.0 578.517212 118.0 579.516907 64.0 740.568176 85.0 741.572876 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347646 PEPMASS=513.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 334.2501 Da; putative annotation: N/A; putative formula: C15H35N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:5871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347646 SCANS=26107 51.4692 53.0 57.443298 68.0 59.012501 415.0 70.794403 149.0 71.012497 242.0 73.027901 70.0 78.957703 91.0 89.023201 224.0 97.064499 68.0 101.023102 129.0 111.006699 67.0 113.022903 85.0 125.095596 147.0 149.044601 100.0 161.044693 64.0 178.662903 67.0 331.248291 85.0 469.314514 247.0 513.30188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347647 PEPMASS=378.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 199.0922 Da; putative annotation: N/A; putative formula: C13H14NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347647 SCANS=26108 55.017601 16.0 57.033199 23.0 58.004601 21.0 59.012501 999.0 59.015701 17.0 60.0159 150.0 71.012497 526.0 72.0158 107.0 72.991699 51.0 73.028 21.0 83.012604 31.0 85.028099 89.0 86.031403 28.0 89.023102 292.0 90.026497 66.0 93.033401 21.0 95.012604 43.0 97.064499 47.0 98.067802 25.0 101.023003 236.0 102.026299 91.0 106.040901 32.0 107.044098 17.0 109.064499 17.0 111.007202 42.0 112.010399 23.0 113.023003 128.0 114.026001 60.0 119.033501 163.0 120.037102 52.0 121.028397 18.0 121.0644 322.0 122.067802 298.0 140.078293 24.0 143.033493 23.0 161.044907 20.0 164.0784 25.0 165.054504 71.0 166.057693 80.0 179.054398 21.0 183.065399 78.0 184.068298 87.0 197.080902 133.0 198.084305 171.0 208.069107 21.0 225.076004 15.0 226.080093 22.0 346.123413 72.0 378.107513 34.0 378.148804 912.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347648 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 110.0427 Da; putative annotation: N/A; putative formula: CH2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347648 SCANS=26109 81.033302 146.0 83.048897 999.0 84.0522 44.0 101.059998 21.0 105.054802 16.0 127.039101 122.0 145.048996 63.0 189.076202 159.0 190.080399 12.0 233.103699 17.0 367.984192 12.0 405.175903 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347649 PEPMASS=487.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 3'-monophosphate (delta mass: 165.056 Da; putative annotation: N/A; putative formula: C5H12NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:4853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347649 SCANS=26110 67.028702 12.0 67.029297 18.0 67.0298 26.0 67.030296 16.0 78.955002 28.0 78.955704 50.0 78.956398 91.0 78.957001 214.0 78.957703 503.0 78.958397 827.0 78.959 999.0 78.959702 724.0 78.960403 392.0 78.960999 90.0 96.9673 14.0 96.968201 32.0 96.969101 51.0 96.970001 57.0 96.970901 38.0 96.971802 18.0 110.033501 29.0 110.034599 49.0 110.035698 62.0 110.036797 46.0 110.037903 26.0 122.980598 11.0 122.981903 42.0 122.9832 86.0 122.984497 134.0 122.985802 132.0 122.987099 84.0 122.988403 39.0 158.924805 11.0 304.022797 28.0 304.027802 55.0 304.032898 82.0 304.037903 74.0 304.042908 45.0 304.047913 18.0 428.012085 18.0 428.020508 31.0 428.0289 36.0 428.037292 24.0 428.045685 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347650 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tectoridin (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:7103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347650 SCANS=26111 148.749207 20.0 173.536606 83.0 173.555298 19.0 300.062714 17.0 301.035004 47.0 315.013397 20.0 328.060486 23.0 329.029602 999.0 330.036713 465.0 331.040802 37.0 343.08139 20.0 344.053314 737.0 345.060486 893.0 345.111115 12.0 345.894897 10.0 346.064697 77.0 359.076508 18.0 363.142609 22.0 372.047791 63.0 385.113708 16.0 387.071686 131.0 402.05661 14.0 417.081604 13.0 461.108887 95.0 461.185791 19.0 462.112701 17.0 479.119385 217.0 480.122498 32.0 489.176086 46.0 492.090607 181.0 493.095398 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347651 PEPMASS=180.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 29.0149 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_67.181:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347651 SCANS=26112 52.9991 13.0 55.018902 133.0 56.998299 16.0 57.035801 41.0 58.003399 37.0 59.0131 999.0 60.018398 51.0 61.019798 16.0 63.960098 24.0 69.034599 43.0 69.991302 10.0 71.013496 675.0 71.787804 15.0 72.008904 254.0 72.990997 20.0 73.012901 15.0 73.029099 179.0 78.917801 119.0 78.959 33.0 79.956596 948.0 80.915604 522.0 80.962303 16.0 82.038597 11.0 83.015297 76.0 85.029999 64.0 86.030502 11.0 88.012398 11.0 89.021698 58.0 89.029503 51.0 93.032997 306.0 95.020699 18.0 95.954201 18.0 96.958099 410.0 97.023003 12.0 99.924103 30.0 100.014397 12.0 101.022102 96.0 107.052399 19.0 117.038902 68.0 119.0504 674.0 120.052101 120.0 132.020798 28.0 133.052307 76.0 134.037506 76.0 134.072403 52.0 135.031998 14.0 135.044601 56.0 163.043701 184.0 180.066605 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347652 PEPMASS=447.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naringenin (delta mass: 176.0336 Da; putative annotation: N/A; putative formula: C7H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347652 SCANS=26113 53.7897 26.0 55.006599 24.0 59.013599 60.0 63.023701 170.0 65.003197 527.0 68.840897 25.0 71.013603 49.0 83.013802 123.0 84.610397 35.0 85.029099 47.0 91.8666 65.0 93.034599 137.0 105.887604 29.0 107.013702 202.0 108.166702 26.0 113.024101 31.0 117.0345 118.0 118.117897 30.0 119.050201 999.0 120.053497 41.0 122.806602 28.0 137.581406 30.0 151.003693 218.0 231.801804 30.0 271.061615 183.0 284.850586 31.0 314.095612 31.0 445.849609 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347653 PEPMASS=1103.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-Bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 378.2147 Da; putative annotation: N/A; putative formula: C22H35OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:3915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347653 SCANS=26114 112.1343 37.0 131.033997 100.0 149.471695 37.0 154.875107 37.0 158.048798 39.0 163.024094 100.0 184.670898 37.0 193.034195 446.0 226.237198 37.0 233.263397 52.0 239.0504 37.0 241.551498 37.0 244.75 41.0 251.636993 39.0 311.483185 41.0 323.431702 42.0 359.560913 44.0 382.086395 37.0 395.213104 50.0 399.953613 37.0 408.82431 37.0 421.63089 50.0 448.913696 37.0 479.603699 37.0 484.352509 41.0 493.522705 55.0 534.848877 47.0 585.200989 94.0 592.692383 52.0 799.767395 55.0 800.856506 67.0 813.286621 72.0 829.309998 98.0 950.23938 37.0 962.243103 55.0 971.454407 128.0 972.466492 72.0 975.463196 52.0 1035.641846 37.0 1093.539551 37.0 1101.267334 47.0 1101.47644 425.0 1102.484497 400.0 1102.564087 45.0 1102.702759 64.0 1102.971313 39.0 1103.087402 61.0 1103.490234 999.0 1103.672852 41.0 1103.918457 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347654 PEPMASS=641.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 454.3467 Da; putative annotation: N/A; putative formula: C31H42N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F2_swab_blank:scan:3618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347654 SCANS=26115 57.0341 38.0 83.050201 12.0 97.065903 154.0 111.081802 18.0 112.986 21.0 123.082298 80.0 125.097397 999.0 143.108398 17.0 187.098206 125.0 255.234802 12.0 389.233398 69.0 623.428894 85.0 641.441406 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347655 PEPMASS=406.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1A:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347655 SCANS=26116 55.761002 32.0 58.5947 35.0 59.180199 36.0 87.008499 999.0 98.060501 133.0 100.039803 40.0 119.034203 48.0 136.555298 33.0 139.102798 38.0 141.027298 32.0 145.992294 29.0 160.028107 32.0 170.045593 220.0 173.4617 86.0 184.985901 41.0 225.753006 33.0 226.011993 66.0 258.269196 34.0 290.087799 41.0 308.098999 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347656 PEPMASS=514.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 321.0976 Da; putative annotation: N/A; putative formula: C23H15NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1042_3:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347656 SCANS=26117 55.018799 120.0 57.034401 111.0 59.0107 27.0 59.013699 897.0 67.018799 21.0 71.014 614.0 72.993301 815.0 73.029602 102.0 75.008904 29.0 85.030098 248.0 87.762703 16.0 89.024803 38.0 90.971802 191.0 95.014603 20.0 95.707397 17.0 96.960701 71.0 99.194702 14.0 101.024902 24.0 103.004097 65.0 113.024696 201.0 118.9599 23.0 118.9664 999.0 118.974998 22.0 126.0177 17.0 129.019394 23.0 131.035706 31.0 146.961304 146.0 166.0392 15.0 172.479202 17.0 174.956497 190.0 193.035797 158.0 242.944107 21.0 249.901001 16.0 281.696899 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347657 PEPMASS=584.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 238.0698 Da; putative annotation: N/A; putative formula: C9H18O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12C13_1_neg_dd_20211215191155:scan:3003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347657 SCANS=26118 50.720402 13.0 62.042198 13.0 78.956299 15.0 78.959099 999.0 78.9618 31.0 79.280602 14.0 80.359001 12.0 82.258301 16.0 82.601196 13.0 85.692802 15.0 87.008698 45.0 96.969597 223.0 97.226196 14.0 107.035896 15.0 126.806 14.0 134.047302 118.0 162.090698 13.0 173.389496 13.0 211.002106 21.0 232.186707 15.0 292.58139 16.0 342.948303 14.0 346.056213 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347658 PEPMASS=695.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cis-Melilotoside (delta mass: 370.1623 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347658 SCANS=26119 59.012501 72.0 71.012398 27.0 72.991699 12.0 85.028099 11.0 89.023003 34.0 91.7985 12.0 101.023003 23.0 113.022903 20.0 119.0345 21.0 119.048897 952.0 120.052299 23.0 135.043793 37.0 161.023102 31.0 163.038895 999.0 163.111893 11.0 164.042099 21.0 175.039001 11.0 179.033707 13.0 207.101898 30.0 335.019287 14.0 369.154907 23.0 387.166107 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347659 PEPMASS=603.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 255.0911 Da; putative annotation: N/A; putative formula: C16H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_100_3-neg:scan:3650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347659 SCANS=26120 199.908798 42.0 265.108612 41.0 272.090088 93.0 273.148987 186.0 274.055695 258.0 275.039398 229.0 283.098511 66.0 297.105713 707.0 319.156586 54.0 326.084808 83.0 327.075409 560.0 328.073792 919.0 329.094513 646.0 330.066986 351.0 331.133698 48.0 371.298706 36.0 374.875305 50.0 390.210693 39.0 403.336914 39.0 407.135101 49.0 408.063599 44.0 431.23291 57.0 432.262207 36.0 433.367706 62.0 467.240509 79.0 473.367096 37.0 482.450409 89.0 483.331085 177.0 486.869202 90.0 505.031403 999.0 505.884186 57.0 515.368103 59.0 520.520325 48.0 521.270996 86.0 543.255371 134.0 553.622986 45.0 554.376709 38.0 558.519775 83.0 559.275574 109.0 564.866211 73.0 566.877319 55.0 569.67218 79.0 570.71637 41.0 575.405823 49.0 584.322571 137.0 585.133911 546.0 586.116882 59.0 593.502319 52.0 602.739014 118.0 603.484375 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347660 PEPMASS=425.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.0399 Da; putative annotation: N/A; putative formula: C12H11O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347660 SCANS=26121 50.7024 13.0 57.193802 15.0 59.013599 51.0 71.013802 107.0 72.989799 15.0 72.992996 160.0 75.0084 16.0 79.957497 19.0 85.029404 271.0 87.008598 20.0 89.024498 96.0 95.013496 41.0 103.003601 46.0 113.016197 23.0 113.024399 999.0 113.032501 31.0 115.003502 70.0 120.776901 15.0 129.019196 24.0 131.035294 34.0 133.014496 96.0 157.013901 51.0 169.065002 42.0 170.8134 20.0 175.024597 170.0 184.687393 19.0 193.007797 35.0 193.035294 82.0 203.026993 40.0 205.042603 55.0 214.281906 19.0 219.022003 37.0 249.032898 50.0 249.111099 28.0 280.007294 20.0 387.240814 70.0 425.053101 30.0 425.188385 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347661 PEPMASS=364.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metoprolol acid (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D4_NEG:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347661 SCANS=26122 95.049301 19.0 106.041702 347.0 107.0495 244.0 121.065102 218.0 123.044403 44.0 188.994904 29.0 222.148804 999.0 246.112 11.0 266.138306 73.0 304.094086 16.0 364.115692 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347662 PEPMASS=781.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 602.051 Da; putative annotation: N/A; putative formula: C16H33N2O10P3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347662 SCANS=26123 59.013901 211.0 71.014 181.0 72.993301 33.0 73.392097 25.0 76.623802 24.0 89.024803 84.0 101.024498 58.0 113.024803 46.0 116.216904 25.0 119.035202 26.0 179.050598 123.0 209.388504 23.0 212.244095 24.0 341.062286 999.0 373.433014 25.0 379.015686 29.0 506.554688 28.0 539.824219 23.0 596.906494 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347663 PEPMASS=537.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Grevillic acid (delta mass: 358.1044 Da; putative annotation: N/A; putative formula: C13H19N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347663 SCANS=26124 72.991699 10.0 107.048897 10.0 133.028198 47.0 134.036194 27.0 135.0439 999.0 136.047302 18.0 161.0233 133.0 177.018295 27.0 178.026199 15.0 179.033905 162.0 197.044495 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347664 PEPMASS=661.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 320.0766 Da; putative annotation: N/A; putative formula: C14H16N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:12116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347664 SCANS=26125 51.3755 79.0 57.518799 76.0 58.054401 85.0 58.9496 85.0 59.0131 322.0 59.151402 74.0 60.028702 69.0 60.301601 81.0 64.111397 76.0 71.0131 319.0 74.112999 76.0 87.008301 126.0 88.962799 78.0 89.023903 468.0 91.914497 108.0 96.335602 84.0 101.024002 238.0 112.985603 218.0 113.0242 171.0 119.034798 204.0 129.019104 104.0 129.824203 87.0 152.996094 94.0 179.055496 117.0 182.322006 94.0 196.764297 103.0 219.081497 98.0 220.676407 90.0 247.206894 120.0 267.775085 99.0 273.186188 118.0 291.196106 999.0 341.109497 136.0 445.270111 100.0 456.245697 106.0 608.276672 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347665 PEPMASS=911.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-Cinnamoyl-6-O-p-coumaroyl-.beta.-D-glucopyranose (delta mass: 456.1236 Da; putative annotation: N/A; putative formula: C16H28N2O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8323:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347665 SCANS=26126 112.985497 52.0 117.0345 54.0 119.049896 23.0 145.029205 999.0 146.031006 17.0 147.045593 14.0 161.059998 45.0 163.039093 94.0 187.039093 42.0 189.053207 15.0 455.135986 102.0 456.137695 14.0 797.465881 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347666 PEPMASS=921.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 522.2878 Da; putative annotation: N/A; putative formula: C26H42N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347666 SCANS=26127 106.0411 15.0 107.049797 35.0 109.029297 13.0 122.036797 23.0 135.0448 209.0 137.059906 95.0 147.080307 21.0 149.060196 71.0 161.059296 24.0 163.075699 28.0 173.097305 22.0 174.068298 20.0 175.075897 124.0 180.042206 150.0 181.049606 172.0 189.091797 44.0 202.060806 14.0 217.086594 999.0 218.0896 53.0 399.144104 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347667 PEPMASS=709.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 368.0893 Da; putative annotation: N/A; putative formula: C15H21N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347667 SCANS=26128 56.697102 19.0 59.012501 274.0 65.762703 23.0 71.008904 32.0 71.012497 276.0 73.146301 20.0 74.2444 23.0 75.8069 25.0 77.357903 22.0 82.895401 22.0 82.947998 22.0 85.027802 26.0 85.306801 25.0 89.023102 452.0 90.743202 22.0 92.107101 25.0 101.023102 268.0 108.020203 120.0 109.028397 121.0 109.287804 23.0 113.0233 125.0 114.836403 23.0 119.033798 109.0 125.0233 127.0 131.033997 81.0 137.023407 999.0 143.034103 43.0 149.044403 30.0 153.644196 25.0 161.045105 57.0 164.709793 29.0 165.018707 71.0 170.805695 23.0 176.375397 27.0 179.055893 150.0 221.066605 84.0 263.077911 44.0 293.088013 48.0 323.100891 42.0 369.098511 217.0 385.092987 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347668 PEPMASS=843.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-apioside (delta mass: 422.1249 Da; putative annotation: N/A; putative formula: C17H26O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096818_n:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347668 SCANS=26129 110.412498 32.0 112.984398 49.0 125.023102 115.0 137.0233 190.0 149.024399 29.0 151.039398 40.0 161.023407 54.0 179.034302 60.0 203.071106 51.0 205.050598 47.0 245.082596 111.0 289.072113 999.0 421.115814 67.0 449.110413 33.0 451.105408 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347669 PEPMASS=143.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 18.0043 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:2614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347669 SCANS=26130 56.979198 91.0 56.979599 149.0 56.98 163.0 56.9804 124.0 57.033501 146.0 57.033901 197.0 57.034302 186.0 57.034698 121.0 59.012901 95.0 59.013302 120.0 59.013699 100.0 69.5952 82.0 71.012299 98.0 71.012802 174.0 71.013397 214.0 71.014 189.0 71.014503 118.0 85.027702 119.0 85.028397 266.0 85.029099 412.0 85.0299 379.0 85.030602 225.0 85.031403 86.0 86.148003 84.0 87.009102 98.0 87.009804 81.0 99.042397 141.0 99.043404 461.0 99.044296 794.0 99.045197 999.0 99.046204 744.0 99.047096 415.0 99.047997 127.0 99.938599 88.0 113.023903 98.0 113.025101 113.0 113.026199 94.0 125.036102 98.0 128.010696 103.0 128.011993 108.0 143.069504 122.0 143.071106 158.0 143.072693 141.0 143.074295 85.0 143.103302 152.0 143.104904 379.0 143.106598 625.0 143.1082 660.0 143.109802 434.0 143.111404 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347670 PEPMASS=615.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cortisone (delta mass: 256.2418 Da; putative annotation: N/A; putative formula: C15H33N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P7_G1_G4:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347670 SCANS=26131 109.065498 25.0 123.081299 20.0 125.060402 22.0 136.052597 15.0 137.060501 115.0 149.059998 11.0 156.990097 11.0 171.138702 106.0 172.141602 11.0 173.458694 17.0 253.141693 15.0 255.232697 78.0 257.154388 23.0 269.115814 27.0 301.180511 206.0 311.164886 100.0 329.175507 999.0 329.19281 10.0 341.175293 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347671 PEPMASS=649.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 308.1105 Da; putative annotation: N/A; putative formula: C10H8N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347671 SCANS=26132 57.4175 44.0 57.503201 47.0 59.012501 475.0 60.081402 43.0 67.338402 44.0 71.012497 445.0 73.027901 130.0 73.241203 42.0 83.012299 56.0 85.027901 200.0 86.114998 42.0 87.007301 76.0 89.023003 999.0 91.800003 93.0 95.012398 55.0 97.027603 55.0 99.007004 150.0 101.023003 634.0 113.023003 535.0 116.927101 66.0 119.033501 326.0 121.686798 55.0 125.022598 96.0 131.033401 109.0 142.5905 50.0 143.033401 106.0 149.044693 143.0 152.962204 46.0 161.044296 69.0 169.213898 49.0 179.055496 171.0 180.704498 41.0 191.056198 76.0 193.070206 74.0 208.577393 44.0 221.066803 237.0 299.891388 55.0 300.378906 74.0 325.11319 89.0 339.326904 46.0 385.785797 49.0 408.661285 56.0 491.612396 53.0 588.499512 97.0 588.83551 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347672 PEPMASS=814.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 635.5487 Da; putative annotation: N/A; putative formula: C39H73NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A8_Peach_Peach1:scan:4268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347672 SCANS=26133 59.013302 999.0 71.013199 611.0 72.9925 39.0 73.028603 25.0 83.013496 24.0 85.028999 106.0 86.060799 14.0 87.008301 32.0 89.0243 762.0 89.028999 12.0 94.995003 12.0 95.013397 42.0 98.0243 10.0 100.9608 31.0 101.024399 602.0 112.076698 11.0 113.024696 321.0 119.034897 349.0 131.035202 37.0 143.035004 52.0 149.044907 28.0 161.025101 33.0 161.046402 37.0 179.055405 104.0 219.029602 15.0 237.222107 12.0 278.249207 96.0 281.284607 200.0 309.281097 44.0 326.307587 10.0 327.287811 74.0 352.322815 84.0 588.539429 175.0 606.549072 78.0 768.599426 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347673 PEPMASS=573.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 398.143 Da; putative annotation: N/A; putative formula: C18H27N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347673 SCANS=26134 57.034 26.0 59.013302 61.0 71.013496 21.0 73.0289 75.0 75.008301 16.0 83.013397 14.0 85.028999 261.0 87.007896 14.0 89.023903 475.0 95.013298 121.0 97.0289 24.0 99.008301 81.0 101.023903 63.0 103.003502 18.0 111.008499 11.0 113.023804 999.0 129.018997 14.0 131.034195 23.0 139.003204 12.0 143.034897 16.0 157.013702 11.0 161.045303 52.0 173.045303 17.0 175.024399 120.0 191.056198 23.0 233.067505 21.0 251.077393 10.0 293.090912 11.0 409.100403 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347674 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.1255 Da; putative annotation: 2-Hexylpentanedioic acid; putative formula: C11H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A8_Peach_Peach1:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347674 SCANS=26135 50.721802 62.0 53.310299 62.0 59.013302 999.0 71.013199 728.0 73.029198 119.0 75.0084 174.0 80.046501 79.0 83.0494 76.0 85.0289 97.0 87.044502 85.0 89.0243 672.0 101.024399 387.0 111.0084 114.0 111.512703 86.0 113.024696 158.0 119.034897 144.0 123.045898 111.0 127.978203 100.0 132.990402 109.0 143.070908 360.0 155.107605 167.0 161.046402 116.0 173.084305 84.0 175.097397 146.0 217.108398 119.0 377.216705 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347675 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 92.099 Da; putative annotation: N/A; putative formula: C8H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:8215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347675 SCANS=26136 59.0131 288.0 61.4958 97.0 71.013298 363.0 79.905296 118.0 80.426903 118.0 88.987602 360.0 89.024101 999.0 89.065903 115.0 91.086403 102.0 91.911697 148.0 91.914101 215.0 93.640198 110.0 100.088203 118.0 101.0242 239.0 113.024498 223.0 113.514801 124.0 117.877197 153.0 119.034698 415.0 121.029297 196.0 122.453499 128.0 128.543396 156.0 137.650406 138.0 161.045502 142.0 165.055405 266.0 169.014603 132.0 175.623199 132.0 179.056198 156.0 179.071304 243.0 189.898605 146.0 193.6819 142.0 223.167404 119.0 276.619598 130.0 300.999207 144.0 328.34549 143.0 367.116089 324.0 409.321106 147.0 409.925507 137.0 433.209686 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347676 PEPMASS=399.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 201.1364 Da; putative annotation: N/A; putative formula: C10H19NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347676 SCANS=26137 78.957603 76.0 80.049004 15.0 81.033203 73.0 82.028397 390.0 82.952698 456.0 83.031601 16.0 84.044098 46.0 84.949799 22.0 85.028099 56.0 92.049103 54.0 94.028397 110.0 95.012299 13.0 96.968102 16.0 98.059601 20.0 107.036201 44.0 108.044098 885.0 109.028 19.0 109.047501 36.0 110.023399 40.0 110.049599 13.0 110.059502 32.0 111.043701 12.0 112.039001 240.0 113.042297 14.0 114.054703 16.0 116.070297 13.0 124.039101 66.0 126.054604 54.0 130.086105 10.0 134.023193 12.0 136.039093 999.0 137.042496 42.0 138.044601 31.0 171.005096 21.0 198.039902 116.0 200.0448 11.0 315.156006 31.0 357.091003 11.0 399.227203 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347677 PEPMASS=193.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 42.9934 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347677 SCANS=26138 93.033203 80.0 121.028198 61.0 134.035904 43.0 139.038895 60.0 147.007401 22.0 149.023193 999.0 149.059296 13.0 150.026703 51.0 193.013199 198.0 193.048904 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347678 PEPMASS=750.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 571.4778 Da; putative annotation: N/A; putative formula: C37H65NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347678 SCANS=26139 59.013599 687.0 71.013802 410.0 78.959 999.0 86.200203 36.0 89.024498 276.0 90.556702 37.0 101.0242 233.0 109.332397 38.0 110.984299 43.0 113.024101 150.0 119.0345 187.0 143.034897 45.0 168.042801 177.0 179.056305 62.0 225.223007 66.0 255.231796 58.0 269.900391 43.0 280.263489 57.0 283.264313 47.0 298.3992 38.0 307.814087 46.0 314.903687 36.0 318.944092 36.0 361.235687 43.0 407.259308 48.0 534.483582 82.0 563.205627 43.0 613.12793 43.0 690.560181 147.0 714.554382 820.0 750.533081 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347679 PEPMASS=616.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 303.1221 Da; putative annotation: N/A; putative formula: C15H17N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347679 SCANS=26140 59.0135 16.0 85.029297 43.0 93.034302 39.0 95.013603 16.0 99.008698 18.0 103.0037 13.0 113.024399 258.0 137.024399 999.0 145.061798 60.0 175.024597 198.0 302.114807 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347680 PEPMASS=182.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 57.0208 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:27_st2a_1h:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347680 SCANS=26141 56.2696 24.0 58.028801 25.0 59.012699 29.0 61.987301 42.0 63.475101 28.0 63.623001 23.0 64.801201 23.0 65.013496 45.0 65.997498 26.0 67.029198 194.0 67.173302 23.0 68.0131 37.0 72.992104 26.0 73.011902 24.0 78.107101 27.0 78.745201 25.0 82.028603 80.0 92.0495 33.0 94.103996 25.0 95.023804 65.0 96.959198 30.0 98.023804 31.0 98.7015 27.0 105.382301 24.0 108.044502 285.0 109.039703 999.0 117.034798 30.0 120.044403 32.0 125.0345 51.0 126.539597 27.0 131.503098 25.0 136.050507 63.0 137.034393 47.0 137.986099 65.0 138.055206 616.0 155.035095 40.0 155.045502 42.0 166.069504 26.0 166.343994 25.0 182.021805 36.0 182.045303 234.0 182.055206 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347681 PEPMASS=759.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 584.2245 Da; putative annotation: N/A; putative formula: C28H28N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347681 SCANS=26142 57.033199 54.0 59.012402 143.0 71.012497 263.0 72.9916 172.0 75.007202 49.0 77.4188 47.0 85.028 678.0 87.007103 54.0 89.022903 129.0 89.539597 44.0 91.793999 89.0 95.012398 123.0 103.0028 55.0 113.023102 999.0 115.002403 47.0 129.915405 48.0 133.012802 85.0 148.052307 115.0 159.116501 161.0 174.385193 70.0 175.023193 127.0 178.840393 55.0 214.987305 48.0 248.676605 49.0 339.109711 48.0 397.150085 156.0 537.126282 65.0 652.624512 43.0 759.247925 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347682 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 2.8854 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347682 SCANS=26143 59.012501 21.0 71.012299 13.0 72.991501 10.0 74.023201 12.0 75.007301 12.0 79.956001 42.0 80.963799 11.0 82.028297 10.0 84.044098 50.0 85.028099 19.0 93.033096 17.0 101.070602 38.0 109.039398 82.0 113.023201 11.0 123.0439 27.0 124.005898 12.0 125.0345 61.0 127.040398 11.0 127.050003 297.0 128.033997 109.0 128.053894 12.0 130.065094 29.0 130.086105 17.0 133.028305 12.0 145.060699 999.0 146.063797 58.0 146.960098 35.0 151.038803 13.0 156.044403 59.0 196.037094 10.0 240.113693 13.0 258.124603 23.0 282.022003 13.0 302.114807 81.0 303.117615 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347683 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Dimethyluric acid (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 30 eV:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347683 SCANS=26144 110.034897 54.0 118.0289 17.0 123.005699 16.0 125.023598 12.0 136.037704 41.0 137.022003 556.0 138.001297 38.0 138.026001 55.0 160.840805 61.0 162.838303 38.0 164.987701 11.0 165.996201 30.0 180.027893 999.0 181.026901 137.0 182.029907 12.0 195.052002 160.0 196.054092 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347684 PEPMASS=253.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 118.2 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_24HRS_3_Lipid_033_NEG_23Nov16_Precious_HSS-T3_A924:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347684 SCANS=26145 107.220802 14.0 124.775299 51.0 135.010101 62.0 142.1698 57.0 145.108597 114.0 151.165604 87.0 152.072601 45.0 165.327103 87.0 168.203201 65.0 169.3703 56.0 170.088898 113.0 171.143402 26.0 177.132095 73.0 180.108994 52.0 181.242096 61.0 185.048096 26.0 189.556702 118.0 193.136902 261.0 195.150894 225.0 207.221497 31.0 209.243103 999.0 210.223404 44.0 211.094803 109.0 223.252594 66.0 225.256699 70.0 226.367096 519.0 235.1147 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347685 PEPMASS=633.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 478.0205 Da; putative annotation: N/A; putative formula: C14H25O8P3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347685 SCANS=26146 64.006203 68.0 64.173798 32.0 65.014099 56.0 65.9981 999.0 70.153503 28.0 79.0299 196.0 80.689499 32.0 91.018898 39.0 97.016998 38.0 109.004402 45.0 110.012398 31.0 121.299301 29.0 125.035797 67.0 140.022995 63.0 155.046295 124.0 173.783493 31.0 207.705505 96.0 207.718002 45.0 212.196701 26.0 232.386093 29.0 281.280914 30.0 290.297699 28.0 291.715698 29.0 301.571899 87.0 316.464905 34.0 431.506104 29.0 469.115112 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347686 PEPMASS=303.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 118.1568 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347686 SCANS=26147 146.940399 43.0 157.070602 35.0 169.053101 15.0 171.049896 27.0 185.054504 145.0 187.018997 42.0 189.001602 15.0 199.090897 43.0 201.108093 10.0 203.103394 13.0 211.218201 15.0 213.140701 12.0 215.098206 233.0 221.126099 11.0 227.177597 17.0 229.185699 25.0 231.138397 14.0 235.079605 71.0 241.237503 59.0 243.170502 41.0 245.066895 25.0 249.235504 57.0 255.259705 13.0 257.119904 82.0 259.130615 263.0 260.161987 31.0 267.200012 126.0 271.095001 24.0 273.164612 18.0 275.072693 60.0 283.240814 123.0 285.225189 999.0 286.271515 10.0 288.066101 259.0 303.124115 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347687 PEPMASS=627.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl pentopyranoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347687 SCANS=26148 55.534901 23.0 62.2351 21.0 80.242996 24.0 81.033302 22.0 95.049301 30.0 96.7463 23.0 97.028397 41.0 105.595299 21.0 109.028297 200.0 110.0326 21.0 120.5467 21.0 121.028297 32.0 123.0439 114.0 125.0233 220.0 135.044006 33.0 137.023102 271.0 149.023697 63.0 151.039093 110.0 155.093796 24.0 159.057404 23.0 160.015594 41.0 161.023697 121.0 161.059097 43.0 163.039703 35.0 164.010696 35.0 165.0186 122.0 167.034195 25.0 175.038406 159.0 179.034103 166.0 187.039505 74.0 188.047302 27.0 189.017502 30.0 193.050903 39.0 203.034897 23.0 203.070602 229.0 204.052505 23.0 204.072906 43.0 205.049805 161.0 206.054901 25.0 221.081802 32.0 227.071594 36.0 245.082001 321.0 246.084198 46.0 285.039215 25.0 289.071899 999.0 289.265808 26.0 290.074585 187.0 337.09201 68.0 451.125 34.0 627.173401 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347688 PEPMASS=1587.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-(3-((6-Deoxyhexopyranosyl)oxy)-27-hydroxy-27,28-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 794.4429 Da; putative annotation: N/A; putative formula: C35H71O17P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347688 SCANS=26149 455.352997 15.0 587.395386 999.0 588.398621 389.0 589.401794 57.0 629.405823 11.0 749.446777 24.0 750.452881 12.0 793.437683 77.0 794.441589 32.0 1587.88501 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347689 PEPMASS=468.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 127.0418 Da; putative annotation: N/A; putative formula: C9H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347689 SCANS=26150 50.8834 64.0 55.6208 68.0 56.962898 67.0 57.441299 74.0 59.012501 715.0 65.452202 62.0 71.012497 414.0 89.022903 999.0 91.796898 236.0 91.8032 126.0 101.022903 243.0 102.255798 76.0 113.023003 123.0 114.054398 111.0 115.392502 77.0 118.064697 84.0 119.033501 138.0 121.283203 67.0 121.578598 71.0 122.0849 77.0 126.030998 148.0 130.086594 80.0 141.018402 116.0 151.976593 66.0 176.118103 78.0 181.898804 104.0 183.189896 80.0 212.946701 179.0 227.139603 196.0 244.098206 130.0 248.272202 77.0 306.790894 83.0 433.417206 81.0 468.277893 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347690 PEPMASS=1079.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 720.1678 Da; putative annotation: N/A; putative formula: C40H34O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347690 SCANS=26151 123.043999 25.0 133.028397 44.0 135.044098 71.0 161.023499 999.0 162.026901 20.0 179.034195 137.0 197.044907 305.0 359.077301 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347691 PEPMASS=1439.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305746 Rosmarinic acid (delta mass: 1080.2507 Da; putative annotation: N/A; putative formula: C64H32N12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347691 SCANS=26152 109.028 15.0 123.043701 18.0 133.028198 78.0 135.043793 124.0 161.023193 999.0 162.026505 32.0 179.033798 141.0 187.038895 17.0 197.044495 228.0 255.065796 19.0 297.076111 12.0 341.066193 40.0 359.076813 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347692 PEPMASS=353.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 166.0995 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D2:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347692 SCANS=26153 57.033901 26.0 97.065804 81.0 123.081802 36.0 125.097298 999.0 139.1129 12.0 169.086594 10.0 183.102707 12.0 187.097595 63.0 353.197296 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347693 PEPMASS=450.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 271.1501 Da; putative annotation: N/A; putative formula: C8H17N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:7429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347693 SCANS=26154 59.013302 536.0 60.016701 20.0 71.013397 473.0 71.015198 33.0 72.0168 23.0 83.013496 23.0 85.029404 55.0 87.008598 27.0 89.0242 999.0 90.027702 52.0 93.034401 96.0 101.024399 382.0 102.027702 24.0 113.024498 282.0 114.027802 26.0 119.035103 358.0 119.330498 20.0 120.038696 23.0 123.008904 43.0 125.024597 169.0 126.028099 20.0 127.544098 19.0 131.035004 33.0 137.024399 226.0 139.076599 44.0 143.035095 84.0 149.0457 33.0 161.045502 87.0 165.0923 27.0 169.014206 507.0 170.018005 32.0 179.035004 20.0 179.056198 143.0 180.059906 22.0 185.024704 23.0 223.134293 27.0 226.892502 19.0 241.144501 90.0 253.6996 21.0 287.750214 21.0 300.998901 29.0 312.428314 19.0 313.056488 227.0 341.50531 18.0 348.473602 21.0 403.198212 112.0 403.221497 19.0 404.200287 40.0 418.037994 19.0 429.905609 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347694 PEPMASS=217.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 38.0629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:SF_12C_WT1_NEG:scan:4172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347694 SCANS=26155 50.394501 95.0 59.0135 274.0 71.013603 274.0 89.024498 809.0 96.970001 125.0 101.024101 153.0 113.024101 150.0 116.0718 352.0 119.034897 258.0 122.184303 93.0 124.781403 94.0 129.1035 156.0 143.035599 113.0 173.092804 999.0 173.127304 105.0 179.055206 115.0 214.044296 102.0 217.028595 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347695 PEPMASS=379.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347695 SCANS=26156 59.012402 18.0 65.451599 10.0 71.012398 17.0 73.027901 28.0 73.039299 23.0 74.023201 11.0 75.094803 11.0 78.957298 16.0 91.800499 13.0 101.022903 21.0 114.090797 18.0 116.070297 399.0 116.078796 13.0 121.275299 11.0 121.7369 14.0 126.905602 10.0 127.085999 18.0 129.102005 171.0 141.102203 15.0 157.918793 10.0 158.081497 12.0 171.077103 19.0 173.092102 999.0 181.766296 14.0 181.825806 12.0 185.092499 16.0 215.103607 25.0 217.118896 139.0 222.065308 12.0 245.113602 220.0 289.139893 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347696 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 44.0473 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F3:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347696 SCANS=26157 52.0783 24.0 54.823299 28.0 57.033798 50.0 57.1936 25.0 59.013199 182.0 62.590801 37.0 67.061699 31.0 73.028801 40.0 75.008003 75.0 80.456299 30.0 83.049797 30.0 85.028702 48.0 87.986 33.0 88.045502 32.0 90.138199 34.0 95.049599 35.0 97.065598 32.0 100.977798 34.0 121.0298 43.0 125.097298 160.0 145.086807 74.0 149.060699 999.0 155.108002 60.0 157.087402 99.0 163.076508 99.0 171.103195 113.0 185.118103 76.0 187.097794 249.0 199.098694 55.0 201.113297 198.0 207.103806 58.0 215.128998 116.0 217.107697 158.0 224.181503 37.0 225.1138 60.0 229.109406 62.0 279.197388 39.0 283.582397 34.0 287.2229 49.0 313.113708 35.0 313.142609 161.0 332.277802 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347697 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 178.0365 Da; putative annotation: N/A; putative formula: C10H11O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:6652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347697 SCANS=26158 50.120602 43.0 51.028702 52.0 51.474499 41.0 54.246201 42.0 54.257301 43.0 60.229801 50.0 61.868 45.0 69.946297 49.0 78.299004 44.0 83.631104 48.0 85.500603 50.0 87.628899 47.0 88.819702 50.0 91.600197 47.0 91.912804 85.0 92.151497 51.0 99.008598 58.0 100.736504 53.0 104.700401 47.0 109.429001 52.0 128.625793 63.0 133.029999 77.0 135.029907 124.0 137.024506 67.0 150.032394 102.0 161.024399 478.0 162.027603 81.0 178.027496 126.0 179.034698 63.0 181.050507 83.0 187.663605 50.0 205.014694 123.0 207.030304 97.0 210.053406 109.0 219.1017 57.0 223.025696 111.0 237.040894 229.0 237.771103 59.0 269.066589 999.0 269.080688 102.0 270.070312 146.0 276.998901 84.0 313.056885 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347698 PEPMASS=923.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-[(6,8-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one (delta mass: 462.1142 Da; putative annotation: N/A; putative formula: C13H33N6P3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C9_RC9_01_3167:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347698 SCANS=26159 151.041397 24.0 162.998703 11.0 178.997406 13.0 180.005905 12.0 180.041702 12.0 193.051193 18.0 205.013397 12.0 206.022095 808.0 207.027893 18.0 221.045502 831.0 222.050095 46.0 224.032806 538.0 225.035995 14.0 239.056793 999.0 240.058701 40.0 461.107513 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347699 PEPMASS=341.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.2669 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347699 SCANS=26160 59.012402 722.0 71.012398 530.0 73.028 13.0 83.012398 11.0 85.028 28.0 87.007301 38.0 89.023003 999.0 95.012398 28.0 101.023003 406.0 113.023003 336.0 119.0336 408.0 125.022797 11.0 131.0336 63.0 143.033707 87.0 149.044403 36.0 161.044296 73.0 179.055099 162.0 341.108398 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347700 PEPMASS=726.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 547.4367 Da; putative annotation: N/A; putative formula: C30H62NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347700 SCANS=26161 59.013901 488.0 65.389198 52.0 65.977303 45.0 71.013702 305.0 89.0243 559.0 101.024597 238.0 113.024803 187.0 119.035202 324.0 143.034897 59.0 149.009995 46.0 179.056503 127.0 197.191193 85.0 243.197403 62.0 253.217697 174.0 259.345093 48.0 281.247894 54.0 298.238892 671.0 386.167786 45.0 472.132996 56.0 510.450592 78.0 516.072021 47.0 528.461182 134.0 639.26532 49.0 690.514709 999.0 726.359009 237.0 726.497681 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347701 PEPMASS=358.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 160.064 Da; putative annotation: N/A; putative formula: C9H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347701 SCANS=26162 80.049004 15.0 81.033096 84.0 82.028297 399.0 83.048798 10.0 84.0075 15.0 84.043999 33.0 85.027901 52.0 92.049004 46.0 94.028297 121.0 95.012299 16.0 96.0439 14.0 98.0597 21.0 107.036102 54.0 108.043999 950.0 109.027901 26.0 110.023201 34.0 110.0597 34.0 111.043602 15.0 112.038902 247.0 116.070198 11.0 124.039001 80.0 126.054703 49.0 134.023499 14.0 136.039001 999.0 141.044495 23.0 159.055099 139.0 198.039902 104.0 242.187698 12.0 271.174011 21.0 328.187897 16.0 358.202393 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347702 PEPMASS=870.709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 691.6527 Da; putative annotation: N/A; putative formula: C45H89NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:Lilian_Hemp_Blank_NEG:scan:6235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347702 SCANS=26163 57.4795 115.0 59.014099 965.0 71.014099 635.0 88.315903 104.0 89.024597 999.0 101.0252 498.0 102.198303 113.0 113.0252 331.0 119.036003 349.0 168.352005 112.0 279.702789 128.0 365.381409 455.0 411.384705 210.0 466.427612 871.0 504.220703 195.0 505.223694 224.0 708.653381 136.0 870.523926 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347703 PEPMASS=1588.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-(3-((6-Deoxyhexopyranosyl)oxy)-27-hydroxy-27,28-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 795.4455 Da; putative annotation: N/A; putative formula: C47H61N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347703 SCANS=26164 455.353699 16.0 587.39563 999.0 588.398926 377.0 589.401428 55.0 629.406921 10.0 749.446472 22.0 750.449585 11.0 793.437683 73.0 794.441284 35.0 1587.887451 89.0 1588.88623 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347704 PEPMASS=639.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 464.1098 Da; putative annotation: N/A; putative formula: C19H21N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347704 SCANS=26165 57.033001 68.0 59.012501 316.0 68.996597 24.0 71.012398 133.0 72.9916 104.0 73.028 36.0 75.007202 147.0 85.028099 999.0 86.031403 23.0 87.007202 102.0 89.023003 156.0 95.012497 252.0 96.958504 23.0 99.007401 246.0 101.023003 32.0 103.002296 55.0 109.015701 28.0 109.028198 48.0 111.007599 27.0 113.023003 931.0 115.002296 49.0 117.017799 94.0 123.043297 29.0 129.017899 64.0 135.0439 217.0 136.047501 36.0 136.987 23.0 137.023102 57.0 145.060501 26.0 146.045197 34.0 147.026901 26.0 159.043701 26.0 161.023102 142.0 163.002396 47.0 175.023697 110.0 175.038605 42.0 179.033997 75.0 197.044403 88.0 229.823502 26.0 255.028503 142.0 267.030212 31.0 269.04599 42.0 283.024811 365.0 284.032104 741.0 285.039886 483.0 301.034607 72.0 417.060608 57.0 440.573486 24.0 463.105804 36.0 588.444824 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347705 PEPMASS=497.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 182.0934 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347705 SCANS=26166 59.012402 38.0 71.012497 43.0 72.991699 125.0 78.957603 95.0 85.028198 85.0 89.022903 26.0 91.799004 25.0 93.032898 41.0 95.012497 42.0 96.958702 40.0 99.007103 25.0 101.023102 41.0 102.249702 27.0 108.020302 367.0 109.028198 458.0 111.043701 23.0 113.023003 37.0 119.048698 22.0 121.028503 21.0 123.007401 36.0 123.0439 41.0 133.028198 52.0 135.0439 365.0 136.047699 25.0 137.022705 55.0 137.0961 95.0 149.023605 23.0 151.039093 40.0 152.0103 999.0 152.994507 26.0 153.018204 400.0 155.106598 195.0 160.0159 46.0 161.023102 310.0 163.038605 49.0 175.039307 105.0 179.033707 83.0 181.459702 23.0 184.249893 25.0 193.0495 40.0 197.044998 46.0 199.095993 23.0 203.069901 26.0 217.050003 49.0 229.0495 28.0 273.040985 23.0 315.072601 82.0 335.222107 70.0 479.156189 64.0 497.166504 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347706 PEPMASS=318.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 139.0195 Da; putative annotation: N/A; putative formula: C6H6NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347706 SCANS=26167 52.671799 16.0 55.018902 22.0 59.013901 999.0 65.144897 15.0 67.000198 13.0 71.013901 204.0 73.029503 64.0 73.218697 14.0 78.401802 15.0 83.013901 15.0 85.029404 77.0 89.024498 18.0 98.958099 15.0 99.008598 27.0 101.024498 80.0 113.024399 74.0 114.056396 19.0 143.0354 72.0 159.012405 15.0 159.028702 29.0 161.045593 183.0 192.024597 35.0 205.814896 16.0 210.1297 17.0 213.825302 29.0 213.845398 22.0 215.900406 15.0 304.810608 44.0 308.874512 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347707 PEPMASS=702.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 250.2303 Da; putative annotation: N/A; putative formula: C17H30O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347707 SCANS=26168 62.963902 36.0 78.959099 999.0 96.969803 13.0 122.001602 74.0 140.012207 129.0 152.996201 16.0 255.233597 77.0 256.236786 14.0 267.233612 123.0 268.237213 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347708 PEPMASS=627.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 452.0955 Da; putative annotation: N/A; putative formula: C20H20O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347708 SCANS=26169 59.013599 13.0 85.029404 38.0 93.0345 36.0 95.013802 14.0 99.008904 15.0 103.0037 18.0 113.024399 259.0 137.024307 999.0 175.024597 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347709 PEPMASS=597.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 422.2888 Da; putative annotation: N/A; putative formula: C22H38N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SIR12b:scan:8152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347709 SCANS=26170 55.0173 19.0 57.032902 52.0 59.012299 89.0 66.370399 45.0 68.996696 16.0 69.0326 19.0 71.012199 411.0 72.991402 82.0 73.027901 52.0 73.660301 14.0 75.007103 550.0 75.011398 24.0 78.957703 22.0 83.012299 57.0 85.027802 591.0 87.007103 182.0 89.022797 51.0 92.191498 45.0 95.012199 67.0 96.958298 35.0 97.027702 18.0 99.007202 208.0 101.022903 161.0 103.002098 16.0 111.007301 31.0 113.014603 22.0 113.022903 824.0 113.030998 26.0 115.001999 83.0 117.0177 47.0 125.0233 22.0 129.017502 32.0 150.2966 15.0 152.994598 79.0 156.961395 20.0 157.013 47.0 159.028503 22.0 161.044403 34.0 173.044998 18.0 175.023697 114.0 218.034805 24.0 241.011093 33.0 281.246887 41.0 315.050415 21.0 351.010498 38.0 381.057495 34.0 387.871002 16.0 421.282715 18.0 597.094727 22.0 597.31311 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347710 PEPMASS=445.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 233.33 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:AZ_38_AZ_Serum_HILIC_NEG_2:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347710 SCANS=26171 58.197701 17.0 61.987999 105.0 62.787601 20.0 79.903801 19.0 79.957397 999.0 80.965202 187.0 96.257103 23.0 99.926102 43.0 102.076401 23.0 126.9048 29.0 132.045502 39.0 142.606796 20.0 150.388199 26.0 160.842102 29.0 162.839203 117.0 164.836304 90.0 175.172302 31.0 192.620804 29.0 212.002304 128.0 251.046097 27.0 326.08371 25.0 401.342804 42.0 413.28241 26.0 445.333496 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347711 PEPMASS=859.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 680.3082 Da; putative annotation: N/A; putative formula: C37H36N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347711 SCANS=26172 59.014099 465.0 64.846199 32.0 71.014099 343.0 76.359497 33.0 85.029602 61.0 89.024803 681.0 97.611801 38.0 99.045898 39.0 101.025002 272.0 113.025002 223.0 119.035599 304.0 161.134399 296.0 179.057007 134.0 187.112198 44.0 205.124207 747.0 249.114594 999.0 252.689896 34.0 272.728699 33.0 286.879303 49.0 429.178101 313.0 439.991211 37.0 445.554291 43.0 474.057495 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347712 PEPMASS=200.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-QUINOLINECARBOXYLIC ACID (delta mass: 28.0524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347712 SCANS=26173 48.209 42.0 49.615101 40.0 51.265301 41.0 64.650299 45.0 66.286797 40.0 67.928101 41.0 128.108398 67.0 154.020996 101.0 156.103104 999.0 170.714005 45.0 172.031403 84.0 200.026093 77.0 200.092804 74.0 200.129395 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347713 PEPMASS=759.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 569.157 Da; putative annotation: N/A; putative formula: C38H25N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347713 SCANS=26174 74.007301 173.0 76.022903 26.0 86.061699 691.0 126.038597 15.0 144.048599 999.0 146.064301 541.0 190.052704 178.0 335.111389 20.0 379.100311 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347714 PEPMASS=895.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 716.3846 Da; putative annotation: N/A; putative formula: C33H56N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:5908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347714 SCANS=26175 53.6749 131.0 59.013901 999.0 64.7127 117.0 71.014 492.0 88.505203 128.0 89.024498 798.0 101.024803 327.0 113.025398 228.0 119.035301 402.0 119.589401 131.0 121.251404 117.0 164.098801 130.0 179.059006 118.0 210.828506 125.0 221.118805 141.0 253.2173 211.0 337.349487 181.0 438.395203 818.0 439.395691 449.0 677.590576 135.0 801.54303 142.0 857.653687 212.0 858.662476 165.0 859.666504 442.0 895.615906 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347715 PEPMASS=834.633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 655.5771 Da; putative annotation: N/A; putative formula: C40H73N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_mid_191102221842:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347715 SCANS=26176 58.0009 36.0 59.008701 999.0 71.0084 697.0 72.011803 27.0 72.0401 33.0 72.988098 54.0 73.024498 30.0 78.954803 613.0 83.010201 34.0 85.026199 124.0 89.021599 542.0 95.012398 46.0 96.968597 55.0 99.924797 36.0 101.023499 357.0 113.023598 230.0 116.927597 75.0 119.034103 209.0 131.034195 32.0 143.034302 85.0 152.995102 147.0 161.044693 58.0 179.055405 150.0 183.011093 72.0 241.011703 78.0 253.217606 46.0 255.232895 197.0 256.235809 29.0 279.233398 32.0 281.248901 163.0 281.285004 242.0 282.288788 34.0 283.264496 128.0 297.152802 38.0 301.217407 27.0 303.233002 248.0 304.237488 52.0 305.248413 82.0 309.279999 30.0 325.184509 298.0 326.187988 61.0 327.289886 100.0 382.333008 494.0 383.335999 117.0 419.256409 34.0 608.56427 53.0 626.574524 43.0 788.627197 552.0 789.631226 240.0 790.631409 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347716 PEPMASS=777.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 688.3302 Da; putative annotation: 4-((1E,3E)-5-((6-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl)oxy)-3-methylpenta-1,3-dien-1-yl)-3,5,5-trimethylcyclohex-3-en-1-yl .beta.-D-glucopyranoside; putative formula: C33H52O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347716 SCANS=26177 58.005299 16.0 59.013199 763.0 71.013298 162.0 72.992599 23.0 73.0289 23.0 83.013397 25.0 85.029297 51.0 89.0242 108.0 95.013702 19.0 101.024498 115.0 113.024498 62.0 119.034897 22.0 163.112701 27.0 207.102402 26.0 341.06601 13.0 387.166107 999.0 388.169189 62.0 389.181488 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347717 PEPMASS=397.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 222.1256 Da; putative annotation: 3-(Hepta-1,3-dienyl)hexanedioic acid; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347717 SCANS=26178 55.018101 81.0 57.033798 112.0 59.0131 162.0 61.987499 17.0 65.038803 37.0 69.033798 20.0 71.013199 175.0 72.9925 82.0 73.011002 34.0 73.0289 49.0 74.023903 11.0 75.008202 17.0 79.956703 83.0 83.0131 16.0 84.021202 39.0 85.029099 608.0 86.032501 34.0 87.0084 10.0 92.084702 20.0 93.034203 999.0 94.037697 74.0 95.013603 111.0 96.959396 26.0 98.060997 12.0 99.008698 29.0 103.003601 13.0 113.024498 742.0 114.027901 18.0 116.050797 12.0 121.029099 17.0 121.065903 15.0 131.034698 34.0 133.065903 33.0 148.053101 15.0 150.056107 206.0 175.024704 132.0 193.035706 11.0 194.045898 324.0 195.048706 33.0 202.108704 12.0 316.156311 10.0 318.174011 12.0 396.110901 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347718 PEPMASS=697.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 338.1 Da; putative annotation: N/A; putative formula: C16H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347718 SCANS=26179 72.991699 68.0 117.033203 12.0 123.0438 20.0 133.028305 62.0 134.036194 33.0 135.0439 236.0 149.059296 10.0 160.015396 30.0 161.0233 999.0 162.026596 31.0 175.039093 93.0 179.033997 204.0 193.049698 46.0 197.044601 122.0 285.040009 15.0 323.076904 26.0 337.092804 55.0 359.075714 12.0 499.124786 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347719 PEPMASS=543.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 364.1166 Da; putative annotation: N/A; putative formula: C11H20N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347719 SCANS=26180 59.012402 970.0 71.012398 699.0 72.991699 58.0 83.048401 57.0 85.028 119.0 87.007401 85.0 89.023003 980.0 96.958603 59.0 101.023201 242.0 109.064499 138.0 113.022797 136.0 131.033905 118.0 137.023605 69.0 151.038895 194.0 153.054596 174.0 157.086105 68.0 179.071198 77.0 181.049606 159.0 182.053207 132.0 183.065796 173.0 188.365997 54.0 195.065201 129.0 227.092697 88.0 235.0961 64.0 245.082108 107.0 245.118896 62.0 246.127106 130.0 248.105194 188.0 260.105194 299.0 263.128906 999.0 275.129303 831.0 277.108093 107.0 278.116913 69.0 287.1297 77.0 293.108398 57.0 293.139313 209.0 295.154694 121.0 305.140289 133.0 307.118988 259.0 308.126007 98.0 313.143402 111.0 323.152008 229.0 337.128693 170.0 349.130402 196.0 367.140411 101.0 381.122803 57.0 425.181885 108.0 425.2341 53.0 499.18219 712.0 543.172424 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347720 PEPMASS=198.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IAN - 40.0 eV (delta mass: 43.9269 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A45M_Neg_MS2_rep1:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347720 SCANS=26181 55.018398 12.0 57.0341 14.0 59.013401 20.0 67.018501 999.0 73.0289 11.0 95.049301 14.0 98.955803 25.0 109.065102 55.0 111.008003 599.0 111.080704 93.0 114.950699 35.0 122.036499 11.0 125.023697 14.0 127.0756 11.0 137.060104 30.0 137.096405 23.0 142.945694 40.0 146.437805 12.0 154.997894 135.0 155.070602 192.0 155.106995 24.0 198.987305 30.0 199.060104 83.0 199.075699 15.0 199.096497 63.0 199.111801 16.0 199.132904 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347721 PEPMASS=835.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385196-01![(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate (delta mass: 372.2223 Da; putative annotation: N/A; putative formula: C23H33O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_BE8_01_3274:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347721 SCANS=26182 137.094894 22.0 151.128098 16.0 181.001495 19.0 183.990097 18.0 199.078201 13.0 208.993301 57.0 213.058594 76.0 213.782501 47.0 222.542099 22.0 228.080902 21.0 238.035904 15.0 246.044495 11.0 263.29071 10.0 263.347992 16.0 264.054108 102.0 264.942596 16.0 403.167694 999.0 404.170013 109.0 404.350311 16.0 405.170685 15.0 444.122711 40.0 460.988312 19.0 463.187286 193.0 463.264587 13.0 689.165527 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347722 PEPMASS=341.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromotryptamine (delta mass: 104.0007 Da; putative annotation: N/A; putative formula: C5N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:3925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347722 SCANS=26183 73.805099 14.0 78.9179 999.0 80.915703 42.0 84.500099 12.0 108.989799 14.0 184.186798 14.0 197.028793 11.0 204.988495 17.0 216.988998 92.0 219.478394 25.0 219.505096 38.0 236.994904 63.0 240.990402 14.0 254.985992 95.0 257.005188 14.0 260.996796 11.0 262.986389 12.0 269.081787 23.0 280.983887 21.0 285.114288 12.0 290.985901 19.0 298.156494 36.0 300.991913 32.0 303.159393 19.0 320.978607 29.0 340.9823 111.0 341.052887 63.0 341.135101 20.0 341.176086 152.0 341.272308 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347723 PEPMASS=406.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 296.2078 Da; putative annotation: N/A; putative formula: C12H24N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:12145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347723 SCANS=26184 109.023697 78.0 110.022903 131.0 114.053398 281.0 160.840195 143.0 195.114197 805.0 210.073105 109.0 263.173096 41.0 362.242004 999.0 370.2146 48.0 406.231415 932.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347724 PEPMASS=341.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.8604 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347724 SCANS=26185 59.012402 689.0 60.0158 158.0 68.646103 11.0 71.012398 511.0 72.0158 163.0 85.028 19.0 86.031502 10.0 87.007202 40.0 88.010696 12.0 89.023003 999.0 90.026299 325.0 95.012497 17.0 101.023003 371.0 102.026398 185.0 113.023003 256.0 114.026398 201.0 119.0336 362.0 120.037003 204.0 131.033707 57.0 132.037003 27.0 143.033798 64.0 144.037201 64.0 149.044601 28.0 161.0448 55.0 162.048096 49.0 179.054993 119.0 180.058502 122.0 239.884796 132.0 245.876694 37.0 255.916199 134.0 257.895813 102.0 261.890198 18.0 263.886993 38.0 271.874695 27.0 281.895691 631.0 299.906311 795.0 341.794708 58.0 342.111115 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347725 PEPMASS=578.869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 237.76 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347725 SCANS=26186 53.494801 77.0 58.302299 68.0 59.012402 220.0 61.986801 92.0 63.170101 66.0 67.861801 83.0 70.656898 73.0 71.012299 210.0 71.121201 63.0 89.023003 387.0 101.022903 366.0 102.955498 999.0 112.984299 587.0 113.0233 91.0 119.033798 166.0 125.023102 187.0 133.704498 89.0 137.875 88.0 169.015198 85.0 170.943802 119.0 179.055298 123.0 194.058395 142.0 209.081497 308.0 238.931198 421.0 248.961807 87.0 306.917206 191.0 323.098389 180.0 343.140808 135.0 546.813171 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347726 PEPMASS=597.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 256.2761 Da; putative annotation: N/A; putative formula: C13H32N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:2385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347726 SCANS=26187 51.7113 25.0 53.336201 30.0 59.012402 352.0 60.596802 23.0 71.012398 329.0 76.091499 24.0 85.028099 54.0 87.007301 474.0 87.043701 179.0 89.023003 385.0 97.399101 25.0 100.596397 28.0 101.023003 556.0 101.059402 54.0 103.002602 37.0 113.023003 189.0 115.075104 924.0 118.701897 26.0 119.033897 254.0 122.269501 26.0 125.023102 73.0 129.090897 999.0 143.0336 94.0 143.105194 29.0 157.123093 81.0 179.055298 65.0 239.985001 31.0 254.285599 28.0 305.087891 490.0 323.098785 78.0 354.706207 32.0 389.326813 82.0 416.030701 39.0 421.169891 47.0 435.189606 43.0 551.381226 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347727 PEPMASS=199.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IAN - 40.0 eV (delta mass: 44.0358 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089688:DOM_Interlab_LCMS_Lab13_A15M_Neg_MS2_rep3_raw:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347727 SCANS=26188 52.2701 22.0 52.990101 25.0 57.034199 43.0 57.187901 23.0 67.0186 999.0 71.235802 22.0 72.992897 68.0 73.061203 21.0 76.549103 27.0 77.586899 21.0 77.695297 21.0 78.898003 25.0 83.049797 37.0 84.795898 22.0 86.867401 23.0 94.279198 22.0 96.871696 22.0 97.869499 26.0 98.9562 63.0 109.065498 31.0 111.003998 22.0 111.0084 530.0 111.081299 97.0 114.951401 93.0 115.039497 25.0 137.060501 46.0 137.096603 65.0 142.946396 56.0 153.091293 43.0 154.997696 135.0 155.071198 93.0 173.361496 25.0 173.367599 44.0 173.376205 127.0 186.211304 27.0 199.061401 66.0 199.097595 304.0 199.535797 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347728 PEPMASS=757.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 390.1088 Da; putative annotation: N/A; putative formula: C17H27O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347728 SCANS=26189 81.0336 14.0 93.038803 30.0 111.050201 11.0 127.039398 10.0 134.037903 112.0 135.042496 26.0 137.0233 27.0 149.0634 29.0 155.034302 37.0 173.046097 999.0 174.044205 21.0 193.050293 192.0 211.076294 14.0 215.027802 26.0 233.044296 10.0 249.039993 11.0 257.046906 12.0 367.107391 192.0 368.111603 20.0 387.132904 11.0 389.086914 72.0 563.145874 34.0 583.117004 11.0 583.149902 15.0 757.19812 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347729 PEPMASS=758.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 579.4863 Da; putative annotation: N/A; putative formula: C35H65NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:7049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347729 SCANS=26190 55.017502 24.0 55.990799 13.0 56.2407 11.0 56.781399 11.0 57.033298 15.0 58.0047 17.0 58.996899 11.0 59.012501 956.0 59.165199 21.0 71.012398 467.0 72.991699 26.0 76.144501 13.0 78.903099 13.0 79.173302 48.0 83.012497 25.0 85.028099 74.0 87.007202 14.0 89.023003 268.0 95.012604 29.0 96.779701 61.0 101.023003 209.0 103.083702 11.0 113.023102 101.0 119.033203 182.0 129.847702 14.0 143.0336 35.0 153.042099 11.0 161.0448 34.0 164.117096 13.0 179.054901 98.0 211.205597 79.0 228.673004 17.0 245.0634 13.0 257.212311 40.0 355.986694 12.0 450.696991 17.0 532.473083 366.0 533.469421 15.0 550.482605 122.0 591.907776 13.0 712.536316 999.0 713.539185 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347730 PEPMASS=361.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 149.9253 Da; putative annotation: N/A; putative formula: C2H-2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347730 SCANS=26191 79.957603 518.0 80.9655 433.0 82.961197 73.0 88.0952 69.0 89.583801 65.0 96.960197 77.0 110.118202 57.0 111.181 60.0 116.799698 61.0 171.000198 145.0 193.990799 105.0 197.875107 71.0 201.857803 65.0 212.000702 102.0 212.665604 61.0 217.817093 68.0 237.979904 240.0 256.608185 61.0 281.969788 999.0 290.836487 70.0 361.496796 77.0 361.926392 200.0 361.969299 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347731 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 41.0365 Da; putative annotation: N/A; putative formula: CH3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:Wash_post_sample36_Neg:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347731 SCANS=26192 72.455902 20.0 76.045898 21.0 77.853897 20.0 79.028397 21.0 81.044403 68.0 82.028503 48.0 82.039597 159.0 82.047302 22.0 83.023499 254.0 85.039299 44.0 92.926903 91.0 94.039597 41.0 107.048798 999.0 108.043503 21.0 109.039497 267.0 109.047401 28.0 109.050499 36.0 110.0233 49.0 110.034599 79.0 121.050499 21.0 123.044098 45.0 123.054802 27.0 124.0504 58.0 133.039001 33.0 136.015594 41.0 147.706604 21.0 151.039597 149.0 151.050201 53.0 151.061096 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347732 PEPMASS=368.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 189.0422 Da; putative annotation: N/A; putative formula: C10H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347732 SCANS=26193 50.4216 18.0 50.878101 22.0 53.558102 20.0 59.012402 429.0 71.012398 283.0 78.957703 62.0 85.028 50.0 85.725899 24.0 89.023003 468.0 96.958801 185.0 96.968102 99.0 101.023003 266.0 113.023003 132.0 113.275803 24.0 119.033798 151.0 126.903099 26.0 144.044296 999.0 146.059601 56.0 188.034805 51.0 229.820404 24.0 232.887405 27.0 270.834015 43.0 274.470398 27.0 302.936707 34.0 332.7995 48.0 350.803589 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347733 PEPMASS=791.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 62.9936 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_31_NEG_fotoquimica_escuro_controle3_0min:scan:4020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347733 SCANS=26194 61.991299 16.0 267.273804 32.0 280.356995 22.0 280.387512 11.0 281.25119 999.0 282.255096 97.0 446.303314 120.0 447.311798 10.0 464.315613 198.0 465.318695 22.0 599.481323 27.0 655.553711 16.0 728.526184 38.0 728.562622 116.0 728.597717 51.0 729.54657 16.0 731.578003 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347734 PEPMASS=398.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HIAA - 40.0 eV (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347734 SCANS=26195 116.050598 16.0 118.066299 14.0 128.050705 223.0 131.037704 41.0 144.045502 757.0 146.061203 999.0 146.066498 13.0 156.045395 22.0 172.040497 99.0 173.496506 13.0 174.056107 145.0 202.050095 17.0 202.078796 158.0 202.096603 15.0 202.100906 19.0 218.045898 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347735 PEPMASS=295.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 159.9894 Da; putative annotation: N/A; putative formula: CHN6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:6881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347735 SCANS=26196 51.262299 30.0 53.461899 30.0 54.501598 30.0 57.188202 33.0 71.486702 31.0 73.634804 32.0 80.434402 28.0 91.914597 51.0 100.933601 32.0 101.0242 95.0 119.050102 96.0 122.395897 30.0 125.024498 53.0 133.361099 45.0 135.029907 181.0 135.044998 72.0 136.311295 35.0 145.029495 37.0 149.009293 115.0 149.024094 65.0 151.039902 59.0 163.0401 124.0 169.013794 84.0 173.024307 37.0 177.019196 153.0 181.051102 37.0 182.3974 35.0 183.030197 41.0 187.130707 43.0 189.092606 55.0 191.034698 202.0 192.006195 171.0 201.018707 57.0 218.993195 227.0 221.008896 168.0 227.188797 40.0 251.019608 999.0 252.022598 161.0 253.035004 51.0 264.998505 40.0 284.535614 38.0 286.190491 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347736 PEPMASS=778.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 599.5173 Da; putative annotation: N/A; putative formula: C41H65N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347736 SCANS=26197 57.5131 20.0 59.013699 999.0 62.2887 20.0 71.013802 507.0 72.993301 22.0 77.750504 22.0 78.959 21.0 85.029404 45.0 86.454597 22.0 87.008904 31.0 89.024399 464.0 101.024498 354.0 113.024498 160.0 119.035103 217.0 123.636497 22.0 161.045502 26.0 171.130905 20.0 179.056503 182.0 205.236603 22.0 225.222305 267.0 253.217804 33.0 255.233398 92.0 271.229187 85.0 292.812286 24.0 301.334808 20.0 314.268585 34.0 326.27121 426.0 329.441803 26.0 377.204712 22.0 732.567383 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347737 PEPMASS=639.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 298.1053 Da; putative annotation: N/A; putative formula: C14H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347737 SCANS=26198 50.5243 38.0 52.464802 37.0 56.009499 39.0 58.941502 35.0 59.012402 225.0 66.734497 46.0 71.012398 232.0 81.876503 43.0 85.027702 41.0 85.064201 98.0 89.023003 345.0 101.022903 170.0 104.460899 52.0 105.852203 56.0 113.022903 220.0 119.0336 140.0 121.829002 47.0 125.023201 166.0 131.070099 999.0 143.033493 81.0 155.176498 60.0 158.487701 46.0 161.044098 59.0 179.055801 98.0 244.972107 48.0 251.515305 48.0 273.105194 54.0 323.100098 95.0 325.880798 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347738 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6C:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347738 SCANS=26199 116.050301 71.0 128.050507 42.0 132.0448 20.0 144.045197 65.0 146.060806 999.0 146.066696 12.0 162.055801 33.0 172.040207 104.0 204.066101 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347739 PEPMASS=421.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-(5'-ADENOSYL)-L-HOMOCYSTEINE (delta mass: 37.9757 Da; putative annotation: N/A; putative formula: C2H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_E:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347739 SCANS=26200 59.012299 14.0 71.012604 23.0 74.989601 27.0 86.989502 35.0 99.924202 18.0 115.919403 37.0 116.9272 38.0 119.015701 25.0 134.046097 999.0 135.0504 71.0 171.951904 16.0 176.037704 22.0 188.037704 40.0 217.977905 12.0 248.059799 22.0 285.985413 29.0 383.114502 78.0 384.118286 25.0 385.114105 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347740 PEPMASS=1379.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1204.4167 Da; putative annotation: N/A; putative formula: C50H68N12O19S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B3:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347740 SCANS=26201 71.014099 189.0 73.029999 77.0 85.0298 327.0 87.009003 114.0 89.025002 40.0 95.014 112.0 101.024803 52.0 103.040802 18.0 113.024902 999.0 115.004303 33.0 120.284203 17.0 131.035904 59.0 141.046799 20.0 143.037399 16.0 157.014801 86.0 161.046295 51.0 173.046295 57.0 175.025497 94.0 186.187897 18.0 275.079407 19.0 301.886902 19.0 335.099792 40.0 361.113312 20.0 391.126495 19.0 465.13031 24.0 539.161194 102.0 701.21582 107.0 719.238281 43.0 879.300171 33.0 881.27887 46.0 1041.361816 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347741 PEPMASS=483.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 304.0365 Da; putative annotation: N/A; putative formula: C10H12N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347741 SCANS=26202 50.8279 40.0 52.030201 33.0 59.009602 75.0 59.012402 999.0 63.6409 43.0 65.518799 41.0 71.012398 741.0 72.991699 63.0 78.362198 45.0 83.516296 43.0 85.028198 84.0 89.023003 926.0 95.012703 62.0 101.023003 614.0 113.023003 351.0 119.0336 388.0 172.935898 41.0 177.999496 46.0 179.055405 63.0 189.055099 98.0 220.398102 43.0 267.066803 91.0 275.611908 45.0 277.051392 55.0 278.91391 120.0 289.071503 49.0 295.059906 216.0 303.027191 89.0 306.788208 47.0 321.041809 129.0 415.101807 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347742 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 208.085 Da; putative annotation: N/A; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347742 SCANS=26203 72.007401 28.0 81.032898 47.0 82.028099 270.0 82.952301 22.0 84.0438 29.0 85.027802 33.0 92.048897 35.0 94.028099 83.0 98.059799 13.0 107.036003 36.0 108.0438 629.0 109.027901 14.0 110.023102 34.0 110.059502 29.0 111.043503 11.0 112.038696 167.0 124.038696 53.0 126.017998 14.0 126.054497 38.0 136.038895 704.0 147.043701 174.0 164.070404 999.0 198.039795 90.0 207.076797 98.0 220.022202 24.0 264.01239 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347743 PEPMASS=543.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 197.0794 Da; putative annotation: N/A; putative formula: C10H16NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347743 SCANS=26204 61.663799 25.0 66.586899 24.0 66.7005 26.0 78.954803 38.0 78.959099 999.0 82.029602 38.0 86.358498 26.0 91.869499 33.0 96.969704 124.0 98.024597 49.0 104.928497 34.0 107.036102 31.0 108.600403 28.0 113.287201 27.0 134.047699 122.0 183.969604 41.0 199.964798 35.0 248.508194 32.0 322.164886 30.0 346.056305 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347744 PEPMASS=698.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-2 (delta mass: 71.9999 Da; putative annotation: N/A; putative formula: C6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087735:DOM_Interlab-LCMS_Lab04_QC_mix_Neg_MS2_rep1:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347744 SCANS=26205 50.4137 75.0 50.853901 56.0 55.178501 52.0 57.7262 61.0 59.364399 64.0 67.370598 56.0 69.5336 61.0 71.045502 63.0 82.439301 67.0 85.602501 78.0 86.437599 59.0 88.999001 72.0 100.615601 62.0 104.715698 73.0 109.337303 61.0 130.846695 66.0 133.514297 61.0 147.7052 65.0 148.345901 68.0 159.104706 72.0 171.752808 72.0 173.569397 68.0 200.954193 108.0 220.218201 64.0 236.457703 73.0 240.949905 71.0 249.116196 67.0 260.006012 64.0 293.961304 73.0 295.886414 67.0 366.941315 570.0 385.110107 73.0 386.445007 72.0 451.485901 77.0 471.10849 65.0 490.269196 79.0 492.593903 72.0 532.926514 999.0 678.655579 74.0 698.913818 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347745 PEPMASS=342.723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.6667 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347745 SCANS=26206 41.001701 94.0 43.018299 118.0 44.020401 47.0 44.994598 148.0 45.998402 47.0 55.017399 47.0 59.011002 781.0 60.013901 216.0 61.019699 47.0 69.033798 47.0 70.801201 47.0 71.011803 797.0 72.016098 118.0 73.027397 999.0 74.031197 156.0 75.032097 94.0 79.016899 71.0 81.034698 47.0 83.012604 186.0 84.020798 47.0 85.028603 118.0 86.030701 47.0 87.005898 94.0 88.755402 47.0 89.021797 818.0 90.028397 256.0 91.025902 176.0 95.012001 47.0 97.028 393.0 98.034302 118.0 99.0345 118.0 101.024803 631.0 102.024498 94.0 103.026299 118.0 113.026398 151.0 114.023697 138.0 115.040398 144.0 117.0448 47.0 119.034302 118.0 120.036102 71.0 121.040604 47.0 125.018501 47.0 127.026901 47.0 132.037796 47.0 143.037201 47.0 144.037292 47.0 161.042603 71.0 162.042892 47.0 163.053497 47.0 222.072601 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347746 PEPMASS=735.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 556.3986 Da; putative annotation: N/A; putative formula: C32H60O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347746 SCANS=26207 59.012798 549.0 71.012802 319.0 75.060501 85.0 82.985703 91.0 89.0233 527.0 89.766296 90.0 101.023201 306.0 113.023598 132.0 116.396301 99.0 116.406998 101.0 119.033897 196.0 179.055695 111.0 217.706604 999.0 257.305115 97.0 303.148285 201.0 538.870422 94.0 621.484314 103.0 623.287415 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347747 PEPMASS=639.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiraeoside (delta mass: 176.047 Da; putative annotation: N/A; putative formula: C10H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347747 SCANS=26208 65.001801 14.0 72.991501 15.0 83.012299 11.0 91.798203 22.0 107.012497 37.0 109.028099 19.0 121.028397 32.0 133.028107 12.0 134.036301 21.0 135.0439 77.0 137.0233 11.0 151.002502 349.0 160.015396 49.0 161.023499 55.0 165.018097 11.0 175.002701 46.0 175.038895 55.0 178.997604 62.0 179.034103 34.0 193.013397 12.0 193.049606 13.0 197.045197 13.0 255.0298 13.0 299.019501 10.0 300.027191 170.0 301.034912 999.0 302.038086 47.0 315.050598 73.0 323.076508 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347748 PEPMASS=529.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 366.2415 Da; putative annotation: N/A; putative formula: C22H38S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:3362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347748 SCANS=26209 54.212002 52.0 58.0051 53.0 59.012798 999.0 71.012703 154.0 73.028297 122.0 80.963997 140.0 85.028397 119.0 87.512802 70.0 89.023399 269.0 101.023399 188.0 102.475899 55.0 103.038902 210.0 119.034302 90.0 127.039299 63.0 129.129196 57.0 131.078094 49.0 163.060806 66.0 222.3694 128.0 225.007797 131.0 229.178696 60.0 261.765015 72.0 529.231506 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347749 PEPMASS=566.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 387.1685 Da; putative annotation: N/A; putative formula: C21H25NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F10:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347749 SCANS=26210 50.404499 51.0 52.662701 48.0 59.013302 590.0 64.842201 57.0 71.013496 448.0 71.016701 67.0 73.028999 123.0 83.013901 85.0 85.029297 96.0 86.1185 69.0 87.008301 91.0 89.0242 696.0 101.024498 428.0 113.024399 198.0 119.034798 127.0 122.0383 81.0 138.303207 71.0 165.055298 174.0 175.378296 64.0 179.056793 83.0 203.831207 76.0 209.316406 62.0 218.805801 63.0 225.214401 65.0 263.624603 70.0 311.908813 66.0 326.11319 82.0 327.712708 67.0 341.135712 79.0 343.148987 85.0 346.142487 135.0 361.165985 999.0 523.217529 731.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347750 PEPMASS=733.519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 554.4625 Da; putative annotation: N/A; putative formula: C28H58N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m15:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347750 SCANS=26211 58.000999 37.0 59.008701 919.0 60.012001 18.0 71.0084 582.0 72.988098 51.0 73.024696 14.0 78.954803 999.0 85.0261 82.0 87.006203 56.0 89.021599 500.0 95.012299 35.0 96.968597 14.0 101.023499 349.0 113.023598 195.0 119.034103 259.0 124.999901 68.0 131.033997 43.0 143.034103 58.0 149.044205 12.0 152.9953 59.0 161.045105 46.0 168.042297 149.0 179.055695 127.0 225.222 185.0 226.2258 37.0 241.216599 14.0 253.2173 33.0 255.2332 303.0 256.236298 54.0 257.228912 12.0 271.22821 81.0 281.248596 56.0 282.252106 41.0 283.240692 84.0 301.217102 181.0 302.221313 35.0 303.232697 239.0 304.235992 52.0 326.270111 558.0 327.233185 271.0 327.273102 102.0 328.238098 62.0 423.286102 58.0 447.289795 15.0 552.500183 36.0 570.51178 36.0 673.52948 164.0 674.533875 37.0 732.568298 150.0 733.559082 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347751 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 30.0316 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060149:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347751 SCANS=26212 99.084702 40.0 111.160698 20.0 135.057999 61.0 139.031799 11.0 141.073105 22.0 153.154999 639.0 154.078003 18.0 155.059097 242.0 167.127502 24.0 171.057999 459.0 172.123901 13.0 173.082993 11.0 179.129807 16.0 185.060898 198.0 186.103699 17.0 197.070007 999.0 198.069901 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347752 PEPMASS=754.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 563.1503 Da; putative annotation: N/A; putative formula: C23H25N5O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12a:scan:4962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347752 SCANS=26213 57.033001 16.0 85.027901 258.0 92.191902 27.0 129.017899 27.0 134.0457 16.0 147.028397 28.0 156.965805 11.0 179.033707 20.0 191.018707 178.0 206.067596 22.0 209.029404 999.0 371.061798 20.0 382.100891 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347753 PEPMASS=704.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 525.4759 Da; putative annotation: N/A; putative formula: C32H63NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_B1_NEG:scan:6475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347753 SCANS=26214 59.013901 758.0 63.583698 59.0 71.013901 491.0 80.211403 53.0 83.030502 52.0 83.611 58.0 89.0243 772.0 101.024399 395.0 104.781403 49.0 113.0243 272.0 115.264297 49.0 119.034798 397.0 138.979797 68.0 179.057098 78.0 211.206497 278.0 253.217102 715.0 254.220398 497.0 257.213501 146.0 287.114807 65.0 306.997589 60.0 312.254913 999.0 328.808502 54.0 542.47821 160.0 686.455383 151.0 704.528015 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347754 PEPMASS=435.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 120.0207 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347754 SCANS=26215 71.013199 18.0 85.029198 19.0 93.0345 34.0 101.024101 21.0 108.021698 97.0 109.029404 63.0 113.0243 18.0 136.016296 14.0 137.024307 128.0 152.011398 369.0 152.996002 14.0 153.019196 97.0 163.039398 11.0 281.066589 33.0 315.072388 37.0 435.093109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347755 PEPMASS=700.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 521.1691 Da; putative annotation: N/A; putative formula: C21H27N7O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347755 SCANS=26216 59.009499 37.0 59.012501 999.0 67.017601 103.0 68.996803 293.0 69.033203 218.0 69.638298 87.0 71.012497 460.0 72.991798 51.0 85.028 92.0 89.023003 271.0 93.0336 32.0 95.012299 67.0 95.048897 320.0 96.780701 42.0 99.007599 37.0 101.023102 319.0 111.007202 142.0 113.023201 139.0 119.0336 118.0 119.048599 34.0 121.027802 231.0 121.064003 24.0 123.043503 38.0 127.038498 68.0 131.033295 24.0 137.059494 31.0 139.001999 93.0 139.038605 80.0 143.033203 37.0 147.043503 92.0 149.023102 366.0 153.054001 36.0 161.0439 53.0 179.055603 111.0 179.331497 23.0 209.044403 46.0 223.060303 304.0 296.092102 200.0 314.103302 40.0 356.11319 53.0 359.13559 27.0 371.097412 37.0 403.12439 184.0 436.143799 288.0 468.128387 257.0 488.136292 46.0 506.145111 91.0 538.173828 102.0 691.705872 27.0 700.223816 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347756 PEPMASS=331.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 156.1519 Da; putative annotation: N/A; putative formula: C10H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_111:scan:3940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347756 SCANS=26217 57.0354 166.0 57.090698 46.0 59.014 74.0 67.781303 40.0 71.011101 92.0 71.015602 109.0 72.994301 63.0 75.004601 194.0 75.010002 999.0 77.699898 41.0 83.013496 54.0 85.029099 912.0 86.683296 50.0 87.007401 55.0 95.011002 80.0 95.016899 95.0 109.186096 50.0 112.016403 90.0 113.024101 452.0 116.011101 62.0 131.118896 48.0 136.888596 82.0 136.900497 99.0 137.887604 48.0 137.897095 80.0 146.402298 72.0 146.412598 62.0 155.145996 78.0 160.518204 46.0 170.035599 45.0 331.165009 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347757 PEPMASS=699.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 524.2977 Da; putative annotation: N/A; putative formula: C33H40N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347757 SCANS=26218 55.017899 14.0 57.033798 114.0 59.013 264.0 68.997498 15.0 71.0131 225.0 72.9925 87.0 73.028702 36.0 75.008102 436.0 83.013298 34.0 85.028999 782.0 86.032402 19.0 87.008202 83.0 89.023903 62.0 92.081001 51.0 95.013298 193.0 96.959801 93.0 99.0084 188.0 101.024399 14.0 103.003601 75.0 113.024399 888.0 114.028 34.0 115.0037 42.0 117.0196 70.0 129.019196 57.0 147.118103 119.0 153.127808 15.0 157.014404 21.0 175.024796 189.0 191.107697 391.0 192.110992 58.0 193.034897 12.0 313.165588 15.0 331.176392 734.0 332.179688 127.0 367.139099 999.0 368.141907 168.0 399.16449 14.0 699.318176 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347758 PEPMASS=508.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 329.1917 Da; putative annotation: N/A; putative formula: C20H28NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347758 SCANS=26219 52.420799 43.0 56.159901 43.0 59.0121 939.0 61.232899 49.0 61.9865 334.0 71.012199 999.0 72.015503 100.0 73.027702 175.0 76.530899 44.0 79.286903 43.0 85.027702 182.0 89.022697 580.0 90.026703 52.0 94.695 44.0 97.027901 111.0 99.006897 190.0 101.0224 235.0 101.417 41.0 102.0261 46.0 113.023201 96.0 125.022697 259.0 126.0261 102.0 138.030807 193.0 154.0578 48.0 154.223404 42.0 161.043594 63.0 233.065201 89.0 248.010605 48.0 249.490707 54.0 293.087585 84.0 294.089905 72.0 305.696991 53.0 316.184601 77.0 322.303589 51.0 430.058807 63.0 500.854492 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347759 PEPMASS=904.674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 725.6177 Da; putative annotation: N/A; putative formula: C43H83NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347759 SCANS=26220 59.013901 778.0 61.003601 71.0 61.9883 92.0 71.014 519.0 72.045403 85.0 86.2901 62.0 89.024498 867.0 101.024498 480.0 113.024803 266.0 119.0354 280.0 134.895096 113.0 137.402695 75.0 158.024994 63.0 179.055298 89.0 237.871796 65.0 253.217499 104.0 337.3479 334.0 383.354187 132.0 397.301697 68.0 438.395111 999.0 601.004517 67.0 678.61438 91.0 696.613525 129.0 858.662476 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347760 PEPMASS=301.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 165.0682 Da; putative annotation: N/A; putative formula: C11H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-03:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347760 SCANS=26221 57.033901 71.0 59.013199 202.0 72.992599 110.0 73.028999 102.0 76.022102 64.0 85.029297 66.0 87.0084 69.0 97.065697 81.0 107.050201 81.0 109.029404 74.0 115.040199 79.0 123.045403 74.0 125.097099 99.0 130.087601 83.0 135.045395 135.0 136.076996 125.0 147.044998 83.0 149.060806 148.0 150.032394 110.0 165.019302 95.0 171.102798 119.0 185.1185 98.0 193.050797 110.0 195.139297 122.0 197.118301 214.0 197.1548 74.0 198.092606 90.0 198.150101 68.0 214.087494 103.0 221.155304 91.0 239.129395 76.0 239.165298 63.0 241.144806 113.0 243.160202 82.0 253.1241 63.0 257.082214 222.0 257.1409 68.0 257.176208 155.0 258.085297 75.0 259.145203 67.0 259.181702 86.0 271.134186 999.0 272.137909 216.0 283.155487 112.0 300.263214 90.0 301.072113 153.0 301.107697 133.0 301.145386 115.0 301.165985 537.0 301.201996 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347761 PEPMASS=387.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 212.1775 Da; putative annotation: N/A; putative formula: C13H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347761 SCANS=26222 57.033699 122.0 59.013 250.0 71.013199 267.0 72.992401 125.0 73.028801 73.0 75.008102 655.0 78.985397 80.0 79.956703 184.0 80.964798 124.0 85.028999 776.0 86.032402 31.0 87.008301 88.0 89.024101 64.0 95.013496 179.0 96.959702 32.0 99.0084 73.0 101.0242 37.0 103.003502 32.0 112.985603 68.0 113.024399 999.0 114.028 74.0 115.040001 38.0 124.006897 145.0 128.035202 29.0 129.019699 63.0 131.035294 31.0 143.089706 219.0 152.084702 57.0 157.014496 32.0 166.000305 184.0 173.100296 125.0 175.024796 119.0 191.111099 735.0 193.035706 38.0 203.0186 70.0 205.978897 105.0 210.121597 32.0 211.097397 179.0 211.133698 176.0 216.990799 31.0 244.984497 36.0 250.112701 80.0 251.114899 33.0 255.159698 32.0 318.137085 30.0 320.153687 400.0 386.16391 141.0 387.161499 191.0 387.202911 882.0 387.242188 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347762 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347762 SCANS=26223 59.012501 999.0 71.012398 168.0 72.991798 18.0 85.028099 31.0 89.023003 395.0 101.022903 27.0 109.028099 47.0 113.023102 19.0 131.033997 15.0 135.044098 18.0 149.044296 11.0 159.044205 17.0 161.0233 14.0 163.0755 15.0 163.111496 71.0 194.094101 45.0 207.101898 172.0 227.034805 12.0 269.081299 16.0 313.070801 16.0 357.155212 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347763 PEPMASS=712.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 533.5921 Da; putative annotation: N/A; putative formula: C37H75N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m33:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347763 SCANS=26224 58.0009 27.0 59.008701 999.0 61.983101 455.0 71.008499 593.0 72.988197 30.0 78.954903 290.0 83.010101 31.0 85.026199 82.0 87.005997 22.0 89.021599 607.0 89.0271 27.0 101.023598 365.0 113.023598 241.0 119.033997 214.0 131.033997 30.0 143.034302 67.0 152.995605 51.0 161.045303 61.0 179.055801 103.0 225.222305 187.0 239.237595 46.0 253.216995 86.0 255.233398 106.0 267.2341 121.0 271.227386 52.0 279.232788 217.0 280.236694 26.0 280.265015 66.0 281.24881 729.0 282.252411 143.0 283.263306 29.0 295.263214 20.0 296.259491 30.0 307.263885 50.0 337.346985 24.0 367.359314 24.0 408.384888 62.0 410.401489 28.0 422.3992 51.0 447.2901 19.0 534.490479 389.0 552.502502 111.0 665.62439 24.0 666.642517 297.0 667.645874 148.0 668.641907 26.0 710.672119 18.0 711.548584 26.0 711.672607 19.0 712.546509 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347764 PEPMASS=491.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetic acid, 2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- (delta mass: 18.0254 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060115:scan:6280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347764 SCANS=26225 165.191406 190.0 168.919403 10.0 183.107803 152.0 205.012802 21.0 209.182999 57.0 227.098999 69.0 231.149094 33.0 241.362 10.0 249.088104 303.0 250.109604 10.0 267.109192 79.0 301.121185 19.0 305.103607 10.0 311.363312 17.0 325.478607 15.0 328.141602 14.0 329.231812 91.0 392.178009 20.0 401.139709 11.0 403.839691 11.0 405.3125 22.0 415.1604 999.0 416.190399 39.0 431.104004 22.0 441.088013 55.0 441.907715 12.0 444.126404 24.0 445.222412 31.0 447.179291 38.0 449.238708 23.0 455.17569 35.0 457.989807 16.0 459.249695 274.0 460.242004 27.0 472.427795 13.0 473.193909 152.0 474.21051 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347765 PEPMASS=772.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 593.5031 Da; putative annotation: N/A; putative formula: C37H63N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E9_NEG:scan:7431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347765 SCANS=26226 53.757599 71.0 57.097198 58.0 59.012501 983.0 62.603901 56.0 63.582001 51.0 71.012497 485.0 74.934601 56.0 80.730499 68.0 83.744797 63.0 85.028297 88.0 89.023201 351.0 90.963898 62.0 96.776199 183.0 96.7827 101.0 101.023102 141.0 113.023003 147.0 115.919098 83.0 116.919701 79.0 117.917801 59.0 119.033501 183.0 179.054703 177.0 179.069794 62.0 186.1604 66.0 207.177795 67.0 228.628601 124.0 229.3535 70.0 444.131195 65.0 546.487122 405.0 564.499512 174.0 726.552185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347766 PEPMASS=816.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 637.5659 Da; putative annotation: N/A; putative formula: C40H71N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:11335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347766 SCANS=26227 59.012501 999.0 64.218498 76.0 69.170601 425.0 69.174797 263.0 71.012398 500.0 73.934303 71.0 85.028099 106.0 88.991203 71.0 89.023003 298.0 96.775398 156.0 96.781403 181.0 99.030197 75.0 101.022903 178.0 113.023003 171.0 113.030197 70.0 119.033096 97.0 161.042999 114.0 161.537903 65.0 175.109406 77.0 251.160294 78.0 392.201385 82.0 417.040009 91.0 590.547974 342.0 770.61377 873.0 780.033875 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347767 PEPMASS=772.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 593.5029 Da; putative annotation: N/A; putative formula: C37H71NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:8712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347767 SCANS=26228 59.0126 999.0 63.5998 42.0 68.555603 44.0 69.713203 54.0 71.008797 69.0 71.012497 540.0 71.291801 53.0 72.511803 40.0 75.1576 42.0 78.957603 123.0 80.7304 47.0 85.028099 82.0 89.023201 248.0 101.023003 194.0 113.023003 93.0 113.856697 43.0 119.033501 122.0 119.579399 54.0 126.426804 53.0 144.959106 47.0 161.043701 51.0 169.024094 47.0 178.303299 48.0 179.054504 110.0 225.220795 105.0 259.608612 43.0 335.0495 47.0 341.736206 50.0 546.489075 376.0 564.500122 122.0 726.553284 952.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347768 PEPMASS=767.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-Adenosyl-homocysteine (delta mass: 384.12 Da; putative annotation: N/A; putative formula: C15H21N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_E1-E12_NEG:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347768 SCANS=26229 86.990997 24.0 129.001602 21.0 134.038498 28.0 134.041107 44.0 134.0466 999.0 135.0448 11.0 135.050903 24.0 173.520599 69.0 173.529694 12.0 176.038101 37.0 188.037994 61.0 248.058502 37.0 383.11319 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347769 PEPMASS=713.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indomethacin (delta mass: 357.0759 Da; putative annotation: N/A; putative formula: C21H15N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project03_P3_A_01ac30b2-8665-45f7-9597-76e753fddae5_L_017_NEG_12Oct17_Lola-WCSH5805:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347769 SCANS=26230 270.071198 12.0 312.079987 999.0 356.070007 129.0 564.496277 10.0 713.326721 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347770 PEPMASS=226.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 77.0193 Da; putative annotation: N/A; putative formula: H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347770 SCANS=26231 59.013 999.0 60.016399 18.0 61.792599 13.0 65.272797 12.0 66.906097 12.0 71.009201 18.0 71.0131 449.0 72.992302 68.0 73.601898 13.0 75.7994 14.0 79.956497 31.0 85.028999 61.0 89.023903 581.0 90.027199 18.0 92.083397 25.0 96.959396 14.0 101.0242 134.0 113.024101 107.0 114.028 15.0 119.035103 61.0 131.037598 69.0 146.061005 62.0 156.384003 17.0 162.707108 17.0 167.020905 33.0 183.994003 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347771 PEPMASS=778.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 603.2699 Da; putative annotation: N/A; putative formula: C34H44N3OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347771 SCANS=26232 57.0336 42.0 59.013 91.0 71.013199 204.0 72.992302 106.0 73.028801 22.0 75.008102 142.0 79.956703 13.0 83.013298 11.0 85.028999 438.0 85.034302 16.0 87.008301 72.0 89.023903 58.0 92.081299 64.0 92.0877 18.0 95.013603 91.0 96.959702 116.0 99.008301 46.0 101.0243 16.0 103.003403 40.0 113.024399 999.0 114.027603 45.0 115.0037 55.0 131.035202 38.0 133.014099 71.0 134.600601 10.0 157.014801 16.0 174.056198 50.0 175.024704 188.0 177.128494 18.0 179.071503 11.0 187.006699 23.0 193.035095 49.0 321.468201 10.0 339.003906 11.0 350.088593 512.0 351.0914 97.0 385.17099 65.0 427.197906 572.0 428.200195 145.0 535.175415 12.0 639.573914 10.0 664.895325 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347772 PEPMASS=866.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 687.5575 Da; putative annotation: N/A; putative formula: C39H78NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347772 SCANS=26233 59.013901 522.0 71.013901 430.0 72.045502 77.0 75.263 55.0 89.0243 623.0 99.024101 50.0 101.024597 406.0 103.256897 57.0 113.024696 173.0 119.035004 336.0 152.995895 162.0 161.045898 74.0 179.056503 105.0 241.0784 55.0 253.217499 203.0 309.316986 201.0 325.184692 94.0 355.319885 106.0 410.364014 999.0 412.306305 61.0 668.585083 86.0 747.980286 67.0 830.638977 734.0 866.596008 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347773 PEPMASS=447.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 284.1983 Da; putative annotation: N/A; putative formula: C16H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347773 SCANS=26234 57.0336 12.0 58.0051 17.0 59.009899 31.0 59.013 999.0 59.015999 28.0 59.017399 17.0 69.033897 11.0 71.013 136.0 72.992401 41.0 73.028603 108.0 78.585899 10.0 85.028801 108.0 89.023804 221.0 89.029297 15.0 90.341202 12.0 91.086403 11.0 96.636703 10.0 101.024002 151.0 103.039703 220.0 113.0606 885.0 119.034599 101.0 126.837303 12.0 127.040001 17.0 138.791595 12.0 141.091904 98.0 145.050598 27.0 163.061005 161.0 169.123199 260.0 169.136703 22.0 187.133606 32.0 208.776001 11.0 277.129211 198.0 283.191803 25.0 308.453308 13.0 333.191315 46.0 376.804413 13.0 432.552307 15.0 443.91391 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347774 PEPMASS=503.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 340.2612 Da; putative annotation: N/A; putative formula: C20H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347774 SCANS=26235 58.005299 11.0 59.0131 609.0 71.013199 99.0 72.9925 18.0 73.0289 81.0 85.029099 88.0 89.024002 145.0 101.0242 107.0 103.039902 127.0 119.034798 63.0 127.040199 11.0 145.050797 19.0 163.061203 102.0 169.123306 999.0 187.133606 29.0 333.191589 177.0 339.253998 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347775 PEPMASS=465.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347775 SCANS=26236 56.280399 53.0 59.012798 707.0 59.7304 50.0 71.012802 449.0 87.0075 102.0 89.0177 92.0 89.023399 999.0 101.0233 275.0 113.023697 274.0 114.8134 49.0 119.033997 315.0 123.055496 84.0 128.034607 569.0 131.0345 73.0 146.044907 66.0 155.974304 50.0 161.044693 70.0 177.066299 116.0 179.055206 163.0 185.056198 172.0 186.059204 79.0 187.301804 70.0 195.050598 73.0 198.075394 66.0 201.382401 61.0 213.087906 67.0 215.105392 76.0 222.979095 69.0 223.157196 96.0 224.661102 52.0 302.13501 106.0 303.138214 214.0 353.769409 51.0 375.160187 182.0 405.68811 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347776 PEPMASS=420.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 241.0593 Da; putative annotation: N/A; putative formula: C3H11N7O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347776 SCANS=26237 52.127899 51.0 59.0126 999.0 61.420898 48.0 64.198502 52.0 65.247803 53.0 66.946404 52.0 69.883797 196.0 71.012604 527.0 71.198502 56.0 72.957802 55.0 81.125504 54.0 85.028099 81.0 89.023003 299.0 95.012802 63.0 96.7798 80.0 100.614601 55.0 101.023201 256.0 113.022499 92.0 119.0336 159.0 124.038803 64.0 147.344696 65.0 150.409897 49.0 151.578293 50.0 163.069199 52.0 165.808197 73.0 179.055496 104.0 266.966888 71.0 391.096191 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347777 PEPMASS=702.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 523.4987 Da; putative annotation: N/A; putative formula: C34H61N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347777 SCANS=26238 50.1441 57.0 53.8368 57.0 59.014 999.0 59.105801 58.0 71.014 335.0 89.024597 483.0 101.024803 285.0 105.338402 70.0 113.024902 180.0 119.0355 175.0 124.007896 117.0 127.001701 138.0 141.017593 288.0 142.020493 70.0 147.763596 63.0 179.056595 128.0 204.727493 85.0 240.555405 57.0 253.218094 117.0 269.213593 108.0 270.251801 63.0 393.467499 72.0 406.298004 87.0 490.339508 171.0 504.355286 209.0 684.546326 86.0 702.477722 89.0 702.55011 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347778 PEPMASS=715.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 535.9842 Da; putative annotation: N/A; putative formula: C20H12N2O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347778 SCANS=26239 59.014 999.0 61.166199 37.0 71.014 305.0 73.030098 43.0 78.590599 27.0 78.959297 32.0 82.415398 29.0 85.0299 95.0 89.024696 441.0 93.468903 28.0 101.024696 262.0 110.303497 36.0 113.024902 107.0 116.973198 46.0 119.0354 193.0 127.001297 46.0 127.401398 29.0 130.944305 40.0 133.400894 31.0 141.017395 883.0 161.045898 34.0 168.043701 29.0 177.248398 31.0 179.0569 85.0 183.006302 33.0 188.350601 30.0 219.438095 30.0 223.020905 117.0 225.223206 116.0 227.423798 34.0 241.217499 70.0 253.218201 746.0 254.221405 43.0 268.786804 32.0 271.229004 56.0 280.265015 54.0 290.250702 30.0 296.260406 63.0 305.024292 182.0 350.797607 36.0 360.850311 30.0 377.332214 28.0 387.0271 122.0 534.491028 334.0 552.502075 115.0 617.630188 32.0 654.575684 82.0 714.554871 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347779 PEPMASS=673.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 493.9738 Da; putative annotation: N/A; putative formula: C20H18N2OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:27854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347779 SCANS=26240 59.014 828.0 59.0158 45.0 64.986801 21.0 69.909798 27.0 71.014 272.0 71.984901 23.0 72.237198 24.0 85.029701 51.0 89.024597 341.0 91.410004 23.0 92.383301 24.0 95.014198 37.0 99.006599 45.0 100.933998 43.0 101.002197 32.0 101.024696 242.0 102.956802 24.0 112.985703 25.0 113.024803 100.0 119.035301 155.0 127.001602 412.0 130.944901 46.0 141.017303 999.0 143.035202 29.0 161.0466 32.0 179.057007 58.0 181.010498 51.0 209.005295 55.0 209.191101 28.0 223.020493 102.0 227.202393 53.0 248.997696 79.0 252.234406 114.0 262.993286 31.0 263.013702 128.0 291.008301 63.0 305.0242 74.0 331.000885 85.0 345.016113 126.0 387.031403 31.0 462.468109 42.0 478.463989 52.0 510.490601 355.0 641.540527 135.0 672.543518 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347780 PEPMASS=529.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 380.1481 Da; putative annotation: N/A; putative formula: C20H28O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098405_n:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347780 SCANS=26241 55.2743 37.0 59.009701 58.0 59.012402 999.0 60.479099 40.0 68.656197 48.0 71.012497 362.0 72.991798 55.0 74.185997 41.0 75.007599 51.0 85.028 75.0 85.777397 41.0 89.023003 612.0 91.163696 44.0 97.999603 546.0 101.023102 101.0 108.020699 71.0 111.043503 45.0 112.984398 91.0 113.023003 130.0 123.044098 268.0 131.261002 51.0 147.230896 49.0 149.044205 62.0 151.039001 60.0 153.054596 46.0 157.086197 206.0 167.070801 57.0 186.411697 49.0 197.045395 94.0 209.045807 73.0 214.7854 47.0 238.377701 50.0 248.027298 51.0 303.124512 167.0 305.103302 54.0 320.126495 159.0 333.135986 316.0 351.145111 77.0 483.187012 156.0 497.169891 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347781 PEPMASS=242.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 64.0766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:5560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347781 SCANS=26242 59.014 16.0 79.957603 228.0 80.965401 101.0 93.997002 20.0 105.046303 18.0 114.926697 15.0 123.045502 53.0 146.048798 20.0 147.033005 31.0 147.0569 12.0 148.035904 103.0 149.044205 65.0 156.022598 25.0 161.970306 16.0 162.056702 39.0 162.064697 11.0 163.028107 24.0 164.031494 13.0 177.941406 62.0 177.964996 39.0 197.996597 18.0 198.033401 755.0 198.067902 12.0 200.039505 14.0 226.989899 56.0 241.904907 62.0 241.9272 999.0 241.981598 20.0 242.013107 112.0 242.023102 124.0 242.033707 163.0 242.0504 93.0 242.080307 17.0 242.094498 32.0 242.112595 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347782 PEPMASS=732.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 553.5123 Da; putative annotation: N/A; putative formula: C32H67N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:13197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347782 SCANS=26243 57.061798 101.0 59.013599 999.0 67.415703 90.0 71.013603 486.0 75.789703 82.0 77.7155 89.0 86.341698 82.0 89.0242 765.0 101.0242 305.0 113.0242 258.0 119.034798 313.0 121.560303 87.0 161.044998 106.0 178.276505 179.0 178.292694 227.0 179.056 131.0 192.434296 98.0 210.196396 105.0 225.2229 172.0 255.233002 188.0 271.228088 103.0 307.584015 95.0 326.271088 805.0 421.919312 99.0 432.050995 98.0 434.124786 96.0 560.803894 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347783 PEPMASS=387.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoferulic acid 3-O-glucuronide (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060126:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347783 SCANS=26244 95.013802 51.0 103.0037 27.0 113.0243 733.0 131.461395 13.0 131.4655 11.0 131.471802 11.0 131.482803 16.0 131.492294 15.0 131.498398 19.0 131.508408 16.0 131.520401 14.0 157.014099 23.0 169.014008 11.0 175.024506 999.0 196.037399 109.0 197.045197 325.0 211.060806 397.0 327.070709 11.0 355.065399 26.0 369.081604 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347784 PEPMASS=547.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 200.9726 Da; putative annotation: N/A; putative formula: C6H3NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347784 SCANS=26245 78.959 999.0 96.969597 227.0 107.036201 27.0 134.047195 97.0 136.909897 15.0 161.904602 26.0 199.002106 13.0 279.933197 16.0 346.055908 60.0 347.059601 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347785 PEPMASS=875.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine diphosphate - 40.0 eV (delta mass: 449.0138 Da; putative annotation: N/A; putative formula: C21H11N3O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347785 SCANS=26246 67.529404 31.0 74.728401 36.0 78.959099 999.0 90.544197 30.0 97.596199 28.0 134.047195 311.0 158.9254 459.0 180.909302 38.0 211.681702 33.0 242.031006 31.0 271.730591 34.0 298.036285 35.0 311.466492 36.0 345.263611 34.0 426.022491 50.0 429.997498 51.0 741.014282 44.0 829.46637 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347786 PEPMASS=259.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 123.0202 Da; putative annotation: N/A; putative formula: CH6N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347786 SCANS=26247 62.416901 60.0 71.793297 60.0 102.947701 75.0 107.049103 316.0 119.3936 57.0 121.028503 103.0 122.036598 89.0 123.043999 92.0 134.096207 172.0 136.075699 116.0 137.023102 59.0 146.937698 150.0 151.038803 142.0 192.478104 64.0 216.067398 72.0 229.087006 999.0 257.763397 70.0 259.06189 107.0 259.097992 575.0 259.157104 85.0 259.18219 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347787 PEPMASS=788.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 609.4976 Da; putative annotation: N/A; putative formula: C37H71NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:7925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347787 SCANS=26248 59.0126 963.0 67.657402 66.0 71.012497 425.0 72.991699 98.0 79.069702 59.0 85.028099 81.0 89.023102 271.0 90.3452 62.0 96.775101 112.0 96.781898 189.0 101.023102 110.0 113.023003 73.0 119.033302 227.0 134.798004 69.0 145.514801 63.0 167.591293 76.0 179.055298 150.0 225.222305 120.0 228.849594 89.0 271.229401 105.0 374.289612 86.0 562.484009 223.0 580.493225 99.0 597.010925 85.0 698.632629 147.0 713.121887 69.0 742.546387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347788 PEPMASS=730.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 551.4552 Da; putative annotation: N/A; putative formula: C33H61NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:7693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347788 SCANS=26249 55.017601 57.0 56.467602 51.0 59.012501 803.0 69.044098 405.0 69.048103 113.0 69.974899 44.0 71.012497 342.0 78.957703 126.0 85.028297 78.0 89.023201 159.0 93.880402 50.0 96.780701 145.0 101.023102 218.0 113.022797 75.0 119.0336 220.0 129.793701 50.0 175.285797 52.0 179.055298 82.0 183.1754 63.0 208.673492 58.0 254.977905 51.0 255.232498 144.0 295.227814 187.0 399.438995 54.0 504.444305 358.0 509.162689 59.0 522.4552 134.0 684.505127 999.0 730.503906 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347789 PEPMASS=625.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.1591 Da; putative annotation: N/A; putative formula: C24H22N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D11:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347789 SCANS=26250 51.9627 81.0 53.240799 97.0 59.013199 571.0 60.810799 88.0 71.013298 458.0 89.0243 822.0 101.024399 446.0 108.2649 85.0 113.024696 246.0 117.191299 93.0 119.035301 388.0 139.004105 101.0 143.035599 96.0 153.019897 213.0 154.027802 520.0 158.945206 85.0 168.043503 221.0 169.050797 999.0 170.268906 91.0 170.697098 93.0 176.783997 99.0 179.057297 124.0 183.066101 105.0 201.057404 152.0 214.064697 168.0 216.079407 114.0 223.7061 105.0 240.067398 90.0 247.098602 217.0 289.109192 102.0 295.769287 124.0 363.601807 102.0 369.099396 137.0 384.352692 112.0 399.148407 113.0 409.152313 316.0 579.208923 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347790 PEPMASS=830.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 651.5461 Da; putative annotation: N/A; putative formula: C40H69N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347790 SCANS=26251 59.012402 821.0 60.168098 102.0 60.186901 125.0 67.036201 111.0 71.012299 535.0 89.023003 999.0 90.0728 107.0 101.022903 602.0 113.023201 232.0 116.927399 162.0 119.033501 455.0 151.104706 116.0 162.210205 121.0 179.055801 159.0 181.318298 151.0 281.28479 223.0 304.856812 157.0 350.813202 135.0 375.58609 133.0 604.530518 168.0 784.597107 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347791 PEPMASS=344.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Hydroxymorphine (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:QC_4_neg:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347791 SCANS=26252 54.034302 46.0 77.5998 43.0 92.296204 42.0 101.961998 46.0 159.391998 44.0 222.488495 53.0 222.510895 131.0 226.087006 58.0 252.066696 110.0 254.083405 63.0 270.077209 57.0 298.107208 99.0 300.123413 89.0 325.096191 90.0 326.104004 999.0 335.098389 49.0 344.115295 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347792 PEPMASS=551.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU075653 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 244.0844 Da; putative annotation: N/A; putative formula: C13H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:5846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347792 SCANS=26253 51.2099 30.0 51.436501 28.0 54.595901 29.0 56.149601 29.0 63.892502 34.0 65.998199 71.0 67.040001 38.0 68.751999 35.0 85.982498 31.0 91.949303 34.0 95.919701 34.0 107.037399 40.0 111.117302 31.0 116.050598 64.0 117.045799 87.0 120.3116 33.0 134.024597 38.0 137.035507 356.0 143.050003 999.0 157.040497 141.0 168.045898 43.0 197.939804 31.0 231.077896 39.0 243.621597 32.0 260.071808 47.0 267.682892 33.0 293.068909 95.0 307.071991 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347793 PEPMASS=524.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 375.1161 Da; putative annotation: N/A; putative formula: C13H17N11O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B5:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347793 SCANS=26254 59.013302 459.0 66.182297 20.0 69.034401 16.0 71.009598 32.0 71.013397 483.0 71.017303 32.0 72.016403 18.0 73.029099 61.0 81.034302 35.0 83.013496 35.0 85.029099 54.0 89.0242 999.0 90.027397 26.0 97.029404 92.0 99.008797 206.0 101.0242 124.0 111.009102 17.0 113.0243 104.0 115.040604 52.0 125.024597 478.0 126.028702 28.0 127.039902 17.0 131.035095 120.0 139.475098 17.0 143.035294 49.0 149.0457 127.0 153.019501 22.0 161.0457 28.0 168.042694 139.0 183.066193 39.0 191.056702 83.0 233.066895 360.0 234.070496 29.0 261.599487 19.0 269.112915 20.0 293.088196 383.0 293.116791 15.0 294.091797 31.0 482.183594 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347794 PEPMASS=553.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 194.0582 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347794 SCANS=26255 51.334801 12.0 56.227001 12.0 57.435699 12.0 58.721401 12.0 72.991898 205.0 73.165703 13.0 78.957901 74.0 80.854103 13.0 92.926498 15.0 94.923302 14.0 96.958702 35.0 96.968201 65.0 97.4245 13.0 98.959396 15.0 112.926399 16.0 115.086998 15.0 116.050003 18.0 116.070198 16.0 121.404297 13.0 123.044296 67.0 124.437897 15.0 133.028305 59.0 134.036407 44.0 135.034302 10.0 135.044098 398.0 137.022995 34.0 149.059906 43.0 151.039307 42.0 160.014496 21.0 161.023499 999.0 161.037399 32.0 179.034195 286.0 179.813797 16.0 191.034897 17.0 193.050003 67.0 197.044907 299.0 226.980103 15.0 297.341705 16.0 353.298187 18.0 373.093201 24.0 391.099915 16.0 408.582092 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347795 PEPMASS=679.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 500.3348 Da; putative annotation: N/A; putative formula: C27H48O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:6505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347795 SCANS=26256 55.017502 14.0 58.004398 18.0 59.012501 499.0 69.033203 33.0 71.012497 397.0 72.991699 19.0 73.028198 66.0 73.553101 18.0 78.154404 14.0 78.523399 12.0 79.415497 14.0 83.012497 45.0 85.028099 67.0 87.007401 80.0 89.022903 169.0 95.012802 34.0 97.028099 64.0 99.007797 22.0 99.924202 12.0 101.023102 219.0 113.023003 142.0 114.252502 12.0 119.033501 60.0 125.022797 104.0 126.706398 13.0 131.033401 14.0 143.033295 47.0 161.044403 51.0 179.054703 60.0 197.708099 12.0 221.066696 25.0 235.082108 122.0 253.093506 58.0 257.087799 12.0 281.248199 949.0 287.076904 28.0 305.087006 33.0 323.098114 14.0 397.134491 999.0 415.145386 427.0 425.895813 12.0 454.436493 15.0 615.419189 13.0 654.692383 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347796 PEPMASS=387.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0941 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347796 SCANS=26257 50.949501 16.0 55.017399 24.0 55.246201 13.0 57.033199 23.0 58.004501 25.0 59.009499 23.0 59.012501 836.0 61.9841 13.0 61.987 164.0 65.432701 14.0 71.008499 32.0 71.012398 576.0 72.991501 72.0 73.027901 60.0 75.007401 16.0 75.116898 18.0 83.012299 53.0 85.028099 145.0 87.007004 44.0 87.1222 17.0 87.4832 15.0 89.023003 999.0 92.172203 16.0 95.012604 26.0 96.914001 16.0 99.007202 29.0 101.023003 565.0 101.028801 10.0 101.0299 21.0 102.252899 18.0 109.028 19.0 113.015701 27.0 113.023003 316.0 119.033699 372.0 121.697998 18.0 131.033798 31.0 138.094299 14.0 143.034103 39.0 147.047806 18.0 161.044601 46.0 163.039093 24.0 165.0186 32.0 179.055099 54.0 181.596497 20.0 181.7173 21.0 193.071106 62.0 225.096497 111.0 300.158203 21.0 387.150299 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347797 PEPMASS=151.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 2.5089 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347797 SCANS=26258 55.0186 19.0 57.0345 10.0 58.005901 11.0 59.011902 14.0 59.013699 663.0 60.017101 20.0 71.0131 999.0 72.016502 43.0 72.9916 14.0 73.028 150.0 83.009697 62.0 85.024498 138.0 87.0028 46.0 89.018303 942.0 90.020699 46.0 91.032799 20.0 97.019897 14.0 101.017799 925.0 102.021004 62.0 103.033302 27.0 113.024399 84.0 114.027702 13.0 119.034897 68.0 131.034897 69.0 133.050797 65.0 149.045593 18.0 151.061096 998.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347798 PEPMASS=881.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 522.1369 Da; putative annotation: N/A; putative formula: C22H22N10O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347798 SCANS=26259 72.991798 104.0 91.800797 12.0 109.028297 51.0 121.028099 23.0 123.043701 29.0 133.028397 43.0 135.0439 370.0 135.054596 11.0 136.047302 21.0 137.023407 12.0 145.028397 11.0 147.0439 12.0 149.059692 14.0 151.038803 12.0 153.017899 17.0 159.044403 13.0 161.0233 999.0 161.059097 15.0 162.026794 34.0 178.025803 11.0 179.033997 315.0 179.050003 15.0 180.038498 16.0 187.038895 18.0 191.054504 12.0 197.0448 318.0 197.063293 13.0 198.048706 20.0 203.034393 22.0 219.029495 16.0 221.044601 23.0 229.014099 24.0 255.065598 27.0 267.067413 11.0 269.082306 17.0 271.097809 22.0 297.07431 28.0 313.071198 14.0 339.049988 16.0 341.063995 72.0 359.07901 48.0 737.027771 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347799 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_G:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347799 SCANS=26260 59.012402 50.0 73.028099 32.0 101.023102 46.0 103.002403 999.0 104.005699 16.0 116.927299 45.0 131.033905 15.0 193.034805 64.0 205.053604 15.0 223.028 228.0 223.0466 41.0 223.133301 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347800 PEPMASS=923.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kaempferol 3-glucuronide (delta mass: 462.0764 Da; putative annotation: N/A; putative formula: C19H19N4O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:9507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347800 SCANS=26261 53.203602 31.0 54.751701 27.0 57.340698 31.0 58.4021 26.0 58.5704 26.0 59.0131 70.0 60.0849 26.0 66.002502 31.0 69.4897 31.0 70.473198 28.0 71.013298 56.0 72.268204 29.0 75.443703 31.0 76.187302 33.0 80.505798 30.0 80.9627 34.0 85.028999 116.0 91.912201 56.0 91.914597 42.0 95.013496 44.0 97.898102 31.0 99.008301 50.0 113.0242 259.0 113.275497 32.0 147.254898 41.0 151.005997 33.0 175.024506 77.0 207.984802 38.0 229.050095 52.0 240.283203 36.0 245.326096 36.0 285.040314 999.0 286.044098 178.0 298.197998 38.0 300.0271 46.0 301.034912 59.0 334.75 40.0 336.650085 43.0 427.713013 39.0 461.071899 110.0 478.827606 44.0 689.026611 40.0 716.548584 44.0 875.172729 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347801 PEPMASS=677.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 336.2264 Da; putative annotation: N/A; putative formula: C15H32N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347801 SCANS=26262 54.9827 39.0 55.172699 35.0 65.634697 44.0 73.029198 79.0 80.295502 46.0 83.154297 44.0 86.633904 41.0 89.024002 84.0 93.911102 41.0 97.029198 77.0 101.0243 290.0 106.072403 44.0 107.019203 39.0 113.993202 41.0 115.039703 54.0 137.828506 45.0 143.035095 118.0 144.029907 47.0 161.045502 999.0 176.650696 51.0 179.055893 347.0 232.910797 49.0 249.085907 45.0 263.078308 125.0 341.10849 183.0 352.570404 46.0 382.602509 52.0 635.554016 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347802 PEPMASS=319.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.1665 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347802 SCANS=26263 57.034302 11.0 59.013599 59.0 71.013702 87.0 72.992897 80.0 75.008499 25.0 85.029404 251.0 87.008499 19.0 89.0243 72.0 95.013802 85.0 96.9692 19.0 99.008499 39.0 101.0243 14.0 103.003601 44.0 113.024399 861.0 113.030899 13.0 113.032501 17.0 115.003304 33.0 117.018997 16.0 129.019104 27.0 131.035004 22.0 133.014099 93.0 143.107697 205.0 145.062393 15.0 157.013901 16.0 162.930695 11.0 175.024399 76.0 193.036606 22.0 275.201691 18.0 318.981415 15.0 319.15921 30.0 319.191406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347803 PEPMASS=795.623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 616.5665 Da; putative annotation: N/A; putative formula: C38H72N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_13_HILICneg:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347803 SCANS=26264 59.013901 999.0 59.177799 68.0 71.013901 517.0 85.030098 98.0 88.517197 109.0 89.024498 961.0 101.024399 519.0 113.024803 267.0 119.0355 251.0 119.115898 72.0 161.047897 83.0 179.056 196.0 307.300415 74.0 309.315399 86.0 402.648285 82.0 616.570007 694.0 617.55957 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347804 PEPMASS=814.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 635.5494 Da; putative annotation: N/A; putative formula: C40H77NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:11366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347804 SCANS=26265 57.033199 17.0 59.012501 952.0 64.845901 13.0 65.394402 24.0 71.012497 469.0 72.991798 42.0 73.028198 13.0 78.957603 22.0 83.012199 17.0 85.028099 87.0 85.402901 64.0 89.017799 21.0 89.023102 298.0 95.012398 41.0 101.023102 222.0 113.023003 151.0 119.033501 179.0 138.719193 12.0 143.0336 45.0 161.044205 31.0 179.054993 105.0 194.788605 13.0 278.248688 16.0 281.28479 98.0 309.279388 17.0 327.290497 38.0 331.197388 15.0 352.317413 17.0 398.636688 15.0 518.264404 15.0 588.535278 399.0 589.536072 19.0 595.955322 18.0 606.544922 157.0 768.453186 23.0 768.599304 999.0 768.743286 28.0 769.603516 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347805 PEPMASS=744.637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 565.5805 Da; putative annotation: N/A; putative formula: C37H75NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:7791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347805 SCANS=26266 59.0126 999.0 59.450298 27.0 61.9869 39.0 62.723801 23.0 67.836899 24.0 70.4767 20.0 71.012497 488.0 72.991699 41.0 75.0075 32.0 78.957603 74.0 82.7314 28.0 85.028198 108.0 89.023102 257.0 90.802803 26.0 95.012299 31.0 101.023102 216.0 113.022797 111.0 119.033699 164.0 128.839203 22.0 133.8078 29.0 143.033905 28.0 161.044006 37.0 179.055099 65.0 225.221497 74.0 271.228394 70.0 281.603485 23.0 307.305695 23.0 316.332703 26.0 374.291107 48.0 380.315796 34.0 564.498718 331.0 582.509583 133.0 597.136902 33.0 698.633911 189.0 744.563721 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347806 PEPMASS=606.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 427.3292 Da; putative annotation: N/A; putative formula: C24H45NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347806 SCANS=26267 52.0896 20.0 59.010101 32.0 59.013199 999.0 60.094601 22.0 61.4146 21.0 61.9874 114.0 68.995399 48.0 71.013 625.0 71.016899 47.0 71.602402 23.0 72.044701 36.0 72.992401 24.0 73.029099 26.0 73.445801 20.0 80.129997 23.0 83.2118 22.0 85.028801 44.0 87.008202 35.0 89.024101 782.0 101.0242 532.0 112.985802 122.0 113.024696 205.0 113.031403 22.0 119.034401 274.0 122.778198 21.0 131.035004 39.0 131.070602 28.0 143.035004 38.0 161.024902 49.0 161.145203 25.0 179.055298 145.0 219.029404 26.0 225.222702 257.0 253.215698 41.0 271.226288 45.0 326.272491 639.0 326.307312 29.0 426.325287 31.0 437.000214 26.0 490.814606 27.0 606.397522 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347807 PEPMASS=323.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 188.2391 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:13761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347807 SCANS=26268 51.688801 72.0 59.013 145.0 61.463001 97.0 67.317398 77.0 69.012703 83.0 69.532501 76.0 70.214897 76.0 85.065201 139.0 90.303596 88.0 96.959801 93.0 101.590599 96.0 118.853798 93.0 119.653297 91.0 126.020897 82.0 135.029694 99.0 142.570801 93.0 147.371902 98.0 261.75119 125.0 279.269287 999.0 280.271912 175.0 281.284698 114.0 281.8078 113.0 323.190491 282.0 323.259399 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347808 PEPMASS=820.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 641.5235 Da; putative annotation: N/A; putative formula: C37H71NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347808 SCANS=26269 54.815102 53.0 55.7575 65.0 59.012299 803.0 59.058201 58.0 59.477699 67.0 68.091599 85.0 68.365402 64.0 71.012299 596.0 74.398804 62.0 78.934601 67.0 87.793503 75.0 88.806198 66.0 89.022903 999.0 97.193199 72.0 101.022903 549.0 103.515999 70.0 113.022797 342.0 119.0336 353.0 131.033707 91.0 143.033707 114.0 179.055405 127.0 253.252701 126.0 277.217499 88.0 298.275909 99.0 299.259613 101.0 309.289307 73.0 355.321686 88.0 584.299072 86.0 594.497986 87.0 774.567871 298.0 792.167419 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347809 PEPMASS=677.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 502.3158 Da; putative annotation: N/A; putative formula: C28H54O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347809 SCANS=26270 51.4744 44.0 57.033501 69.0 57.057899 43.0 59.012901 245.0 65.293503 50.0 71.0131 231.0 72.992302 123.0 75.008102 653.0 85.0289 791.0 87.008301 66.0 92.083298 405.0 95.013496 130.0 99.008003 73.0 113.024498 934.0 121.057503 52.0 169.123398 509.0 175.025101 82.0 230.960495 55.0 331.176392 999.0 332.179688 271.0 345.153992 717.0 346.159912 102.0 367.141388 70.0 597.268188 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347810 PEPMASS=613.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Farglitazar (delta mass: 67.9896 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_506:scan:8890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347810 SCANS=26271 66.108398 42.0 66.471397 39.0 69.0914 37.0 92.050797 41.0 93.035301 44.0 94.459297 40.0 106.042297 210.0 106.740196 39.0 107.050201 426.0 108.022301 62.0 113.6548 45.0 130.944794 49.0 131.038101 172.0 138.032898 41.0 154.210907 46.0 185.491699 37.0 196.077606 131.0 208.076904 999.0 208.095901 52.0 209.085007 67.0 259.048187 36.0 292.134308 402.0 315.125702 403.0 316.134308 325.0 320.130005 43.0 356.906494 39.0 371.365204 47.0 410.445007 41.0 423.173706 72.0 442.508789 42.0 483.208313 396.0 501.217804 700.0 545.20929 74.0 552.981628 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347811 PEPMASS=570.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ergothioneine (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347811 SCANS=26272 57.9743 192.0 64.017899 12.0 70.876503 20.0 71.9897 15.0 88.926201 11.0 96.777603 10.0 96.997902 25.0 98.005699 999.0 98.037003 11.0 101.319504 11.0 125.016296 688.0 125.0298 14.0 169.006104 125.0 228.080505 136.0 291.748199 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347812 PEPMASS=1431.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 744.587 Da; putative annotation: N/A; putative formula: C41H80N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347812 SCANS=26273 54.632099 13.0 56.461399 11.0 62.081902 11.0 64.579697 12.0 64.854797 11.0 78.958801 19.0 140.011902 39.0 253.183304 30.0 253.217499 999.0 253.251907 20.0 254.191406 13.0 254.220795 549.0 255.223694 128.0 325.188507 12.0 450.257904 19.0 452.26889 11.0 686.476379 64.0 687.480408 120.0 688.47937 81.0 689.486572 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347813 PEPMASS=748.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 569.4615 Da; putative annotation: N/A; putative formula: C29H59N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:3981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347813 SCANS=26274 58.0051 11.0 59.0135 999.0 61.987598 39.0 69.034302 11.0 71.013397 638.0 72.992699 39.0 73.028801 14.0 83.013702 14.0 85.029297 81.0 87.008499 20.0 88.039902 14.0 89.024597 846.0 89.029198 13.0 95.013702 50.0 98.025497 12.0 100.961197 385.0 101.024696 637.0 113.016899 14.0 113.025002 307.0 119.035301 420.0 131.035507 34.0 143.035904 72.0 149.045303 15.0 161.025497 49.0 161.046494 67.0 179.055801 151.0 225.221497 172.0 237.222702 37.0 253.216599 45.0 255.235107 19.0 270.246887 18.0 271.227112 106.0 278.249695 118.0 296.262604 98.0 306.244812 16.0 312.259308 13.0 324.255096 11.0 532.477478 397.0 550.485474 181.0 712.545776 786.0 712.652527 16.0 748.513428 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347814 PEPMASS=557.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 382.2355 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-NEB12a:scan:7667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347814 SCANS=26275 57.0331 68.0 58.004398 26.0 59.012299 152.0 61.919601 34.0 63.586102 14.0 68.996498 22.0 71.012199 454.0 72.991402 100.0 73.027802 40.0 75.007103 620.0 83.012199 53.0 85.027802 663.0 85.033096 27.0 87.007103 170.0 89.022697 174.0 92.187798 35.0 92.193901 24.0 95.0121 95.0 96.958603 162.0 97.027702 17.0 99.007004 235.0 101.022903 160.0 103.0019 42.0 106.304298 15.0 111.007202 108.0 112.015404 24.0 113.014702 29.0 113.022903 999.0 115.002098 67.0 117.0177 50.0 119.0336 72.0 125.023003 17.0 129.017807 56.0 131.033798 33.0 157.012802 39.0 159.027893 23.0 161.044601 19.0 173.044006 43.0 175.023407 104.0 267.150513 15.0 335.063293 64.0 355.798706 19.0 384.909485 16.0 391.045197 20.0 395.149994 17.0 427.549896 14.0 467.057587 23.0 524.764709 15.0 557.087585 44.0 557.260376 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347815 PEPMASS=296.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 97.998 Da; putative annotation: N/A; putative formula: H-2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_G10_n:scan:19 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347815 SCANS=26276 51.3745 12.0 60.5009 11.0 64.300598 10.0 69.033203 12.0 71.012398 14.0 73.922897 11.0 75.007401 45.0 78.957603 566.0 87.007401 36.0 96.968201 999.0 97.028198 31.0 99.007401 26.0 112.755203 11.0 118.950203 38.0 129.018097 40.0 136.961197 36.0 138.979004 138.0 158.981903 20.0 159.028702 12.0 160.961105 315.0 161.9832 12.0 165.526199 12.0 166.506699 12.0 172.961594 85.0 176.956299 19.0 177.039703 30.0 180.989807 25.0 183.011002 12.0 186.977203 28.0 188.992798 22.0 190.972 382.0 194.966995 32.0 195.050293 103.0 198.976501 18.0 199.000793 50.0 200.956604 25.0 206.967606 17.0 220.982803 27.0 222.150497 12.0 232.983093 51.0 250.994095 26.0 260.978088 86.0 278.988892 679.0 296.99939 332.0 297.153107 358.0 297.243988 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347816 PEPMASS=448.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.9718 Da; putative annotation: N/A; putative formula: C12H3N3OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:7085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347816 SCANS=26277 52.555 70.0 57.333302 67.0 57.9175 77.0 59.013199 736.0 62.1861 78.0 63.4813 71.0 67.276604 72.0 67.341904 71.0 71.013397 617.0 72.460503 81.0 72.992699 135.0 73.029099 95.0 74.335098 80.0 75.287498 74.0 77.343399 72.0 80.042198 72.0 80.118698 82.0 87.635201 84.0 89.0242 999.0 91.1175 80.0 96.016998 81.0 100.685303 108.0 101.0243 626.0 107.013802 104.0 110.000999 100.0 113.024399 289.0 119.034897 453.0 123.008698 260.0 125.024399 519.0 134.622192 82.0 143.035294 114.0 157.7276 94.0 161.045502 126.0 163.858795 102.0 169.014206 996.0 174.980606 93.0 179.034897 101.0 179.056 129.0 191.0354 114.0 214.837708 88.0 216.110992 88.0 221.118301 106.0 221.414307 93.0 253.985992 92.0 275.018494 133.0 300.999512 269.0 302.003296 89.0 333.317108 87.0 385.784607 91.0 424.170288 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347817 PEPMASS=328.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 69.095 Da; putative annotation: N/A; putative formula: C5H11NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m33:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347817 SCANS=26278 57.029499 24.0 59.008701 94.0 61.983002 52.0 71.0084 93.0 74.019699 46.0 78.954803 999.0 79.952904 119.0 80.961403 104.0 85.026199 119.0 87.005997 126.0 88.037598 66.0 89.0215 75.0 96.959503 204.0 96.968697 729.0 101.023399 50.0 110.984398 62.0 111.007896 319.0 113.023499 56.0 114.055199 37.0 115.0028 41.0 124.0065 621.0 124.014503 23.0 126.0019 36.0 128.034805 86.0 130.086502 544.0 133.013199 43.0 134.046494 77.0 135.030396 506.0 138.978897 45.0 142.997604 60.0 147.065308 41.0 149.045898 81.0 151.025101 58.0 154.927902 23.0 154.997604 112.0 160.960999 77.0 167.020004 40.0 173.008499 104.0 191.019394 325.0 191.994797 24.0 195.006104 55.0 198.916901 49.0 202.108002 80.0 204.980896 39.0 207.044006 58.0 259.022888 115.0 267.073486 220.0 283.243103 25.0 327.23291 39.0 328.033905 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347818 PEPMASS=188.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 43.9953 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:3993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347818 SCANS=26279 90.0345 21.0 115.038002 18.0 116.050499 999.0 126.040604 32.0 144.046997 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347819 PEPMASS=786.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 607.5177 Da; putative annotation: N/A; putative formula: C37H69NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E6_NEG:scan:7930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347819 SCANS=26280 59.009499 32.0 59.012501 815.0 67.366898 24.0 69.316399 69.0 69.320503 67.0 71.012497 389.0 72.991898 41.0 73.028198 25.0 78.953003 33.0 78.957703 999.0 82.287903 48.0 85.028099 85.0 87.007698 26.0 89.022903 236.0 95.012299 37.0 96.779503 63.0 96.9683 28.0 99.9245 402.0 101.023102 146.0 113.022697 144.0 114.947701 70.0 115.919296 172.0 116.926697 76.0 119.0336 113.0 141.958603 62.0 143.033707 33.0 152.994598 82.0 179.054901 87.0 179.890396 134.0 180.898407 34.0 196.893997 226.0 225.220901 31.0 227.200699 140.0 239.238205 46.0 279.232391 173.0 363.194 34.0 434.329315 24.0 505.573486 29.0 560.505005 279.0 578.514771 114.0 626.133911 26.0 626.955383 30.0 637.460815 28.0 673.160583 29.0 684.453003 37.0 726.356018 144.0 740.569214 844.0 741.571106 31.0 768.390381 50.0 786.402771 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347820 PEPMASS=1232.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 921.0025 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A11_GA11_01_3302:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347820 SCANS=26281 89.024101 50.0 135.044907 98.0 149.045898 999.0 161.025497 38.0 179.034805 172.0 227.163101 16.0 277.015106 15.0 311.073792 118.0 312.0802 14.0 327.085693 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347821 PEPMASS=575.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 400.2469 Da; putative annotation: N/A; putative formula: C22H40O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347821 SCANS=26282 57.032902 56.0 58.735001 21.0 59.012199 114.0 63.920898 41.0 64.5214 23.0 71.012199 385.0 72.991501 71.0 73.027901 63.0 75.007202 540.0 81.025299 22.0 83.012199 31.0 84.939903 25.0 85.028 526.0 87.007103 153.0 89.022697 75.0 92.105698 58.0 92.111801 97.0 94.118103 28.0 95.012299 73.0 99.007401 186.0 101.023201 136.0 113.014999 40.0 113.023003 812.0 115.002403 36.0 117.017998 49.0 157.013306 62.0 161.045395 42.0 175.023697 83.0 176.629501 23.0 221.925995 35.0 335.060089 59.0 353.107513 41.0 422.180206 27.0 464.975586 30.0 495.514191 26.0 517.67572 30.0 519.465698 26.0 549.180481 25.0 575.272278 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347822 PEPMASS=577.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:6940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347822 SCANS=26283 61.987801 17.0 61.988201 22.0 61.988701 17.0 68.881104 21.0 68.881699 25.0 68.882202 18.0 87.0075 19.0 87.008301 30.0 87.009003 31.0 87.009804 20.0 135.969696 21.0 135.971207 22.0 135.972702 14.0 152.991196 32.0 152.992996 68.0 152.994797 107.0 152.996597 111.0 152.998398 72.0 153.000107 35.0 227.0298 20.0 227.033096 26.0 227.036301 19.0 245.041504 17.0 245.045197 18.0 281.221313 14.0 281.2258 17.0 281.230286 37.0 281.234711 132.0 281.239197 416.0 281.243713 737.0 281.248108 999.0 281.252594 818.0 281.257111 487.0 281.261597 180.0 281.265991 49.0 281.270508 17.0 281.274994 14.0 282.239502 17.0 282.243988 45.0 282.248505 75.0 282.252991 89.0 282.257507 64.0 282.261993 35.0 509.25769 21.0 509.268585 57.0 509.279388 96.0 509.290314 114.0 509.301208 82.0 509.312103 45.0 509.32309 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347823 PEPMASS=589.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU042753 Thalidomide (delta mass: 332.0294 Da; putative annotation: N/A; putative formula: C8H12N8OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347823 SCANS=26284 54.601501 51.0 56.556599 52.0 57.889 58.0 62.9035 61.0 63.339699 53.0 66.531898 73.0 72.974503 53.0 91.908798 71.0 94.029701 673.0 107.038101 314.0 108.045303 460.0 118.0299 665.0 119.025299 94.0 134.024902 510.0 136.040497 358.0 175.489899 60.0 185.072495 111.0 211.051605 999.0 214.892502 61.0 228.054306 312.0 229.0625 404.0 239.045807 105.0 250.0354 112.0 251.043701 102.0 257.056488 149.0 492.067108 62.0 551.426025 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347824 PEPMASS=365.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 137.083 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347824 SCANS=26285 54.5453 15.0 59.014198 51.0 71.014397 32.0 83.050903 21.0 89.024803 33.0 93.5951 16.0 100.934097 29.0 101.025299 22.0 113.025101 22.0 137.965393 19.0 183.953903 16.0 183.9711 999.0 227.9608 117.0 252.553802 16.0 273.036102 15.0 286.696808 17.0 320.797791 29.0 321.054504 50.0 338.806793 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347825 PEPMASS=892.629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 713.5726 Da; putative annotation: N/A; putative formula: C41H80NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:5803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347825 SCANS=26286 56.551399 60.0 59.014 438.0 71.014 314.0 89.0242 577.0 101.024696 234.0 113.024696 233.0 119.034698 346.0 152.995605 132.0 159.728699 62.0 179.056702 106.0 231.047104 63.0 253.217606 208.0 337.347687 230.0 383.352814 68.0 438.395294 999.0 676.592285 150.0 856.650513 750.0 892.619629 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347826 PEPMASS=151.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 2.0511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:4699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347826 SCANS=26287 55.0187 19.0 57.034401 15.0 59.013699 663.0 71.0131 999.0 73.028099 144.0 75.006699 11.0 83.009804 72.0 85.024498 137.0 87.0028 48.0 89.0159 16.0 89.018303 823.0 91.032898 12.0 97.020103 12.0 101.014702 13.0 101.017799 911.0 103.033302 20.0 113.024399 70.0 119.035004 67.0 131.035004 56.0 133.050705 51.0 149.045502 20.0 151.061203 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347827 PEPMASS=443.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 294.2669 Da; putative annotation: N/A; putative formula: C18H34N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:4282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347827 SCANS=26288 54.772202 24.0 59.009499 44.0 59.012501 999.0 65.862396 23.0 68.996902 28.0 69.033203 131.0 69.249702 161.0 69.253799 48.0 71.012497 812.0 73.028099 105.0 75.007301 36.0 78.957603 56.0 81.033501 38.0 83.012703 60.0 85.028099 89.0 89.023003 616.0 95.012299 24.0 96.776398 53.0 96.781898 35.0 97.028198 185.0 99.0075 141.0 101.023102 128.0 113.022903 110.0 115.038498 62.0 116.926598 38.0 125.023003 477.0 131.0336 102.0 143.033096 28.0 149.0439 109.0 149.0578 19.0 149.095901 930.0 151.038895 30.0 151.690308 26.0 153.126694 23.0 160.978195 27.0 161.043106 27.0 163.074905 38.0 177.0186 37.0 179.0345 37.0 191.055099 78.0 215.128799 81.0 233.066101 412.0 237.113403 92.0 271.870789 28.0 293.088104 469.0 369.621399 27.0 376.171814 27.0 443.156586 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347828 PEPMASS=265.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 112.1288 Da; putative annotation: N/A; putative formula: C8H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347828 SCANS=26289 41.000401 33.0 59.012001 13.0 65.037003 380.0 67.015999 327.0 79.955803 21.0 91.0158 342.0 96.956902 999.0 107.012199 13.0 109.025002 874.0 135.0065 115.0 153.015106 134.0 265.149292 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347829 PEPMASS=739.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 560.5383 Da; putative annotation: N/A; putative formula: C35H68N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347829 SCANS=26290 57.034901 13.0 59.014 999.0 70.030197 13.0 71.011497 21.0 71.014 389.0 72.104401 11.0 72.561798 10.0 73.0299 11.0 81.9711 10.0 83.014198 32.0 85.029602 64.0 86.061401 15.0 87.008904 14.0 89.024597 547.0 95.014198 34.0 100.933899 30.0 101.024696 336.0 113.024803 170.0 119.035301 233.0 119.794701 11.0 127.000999 12.0 130.944504 20.0 131.035507 24.0 141.017395 34.0 143.0354 27.0 149.046494 17.0 161.045898 35.0 162.116196 11.0 179.056396 97.0 198.835205 11.0 205.1604 32.0 237.222702 28.0 241.217804 47.0 253.218399 47.0 253.254593 146.0 265.356201 11.0 267.233887 23.0 280.264893 73.0 281.249115 46.0 298.276093 23.0 299.259888 45.0 324.292511 38.0 547.474487 11.0 562.521729 341.0 580.532227 204.0 623.488586 11.0 641.501099 32.0 661.440125 18.0 668.548889 11.0 683.505615 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347830 PEPMASS=787.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 608.5039 Da; putative annotation: N/A; putative formula: C36H69N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347830 SCANS=26291 53.361198 32.0 54.429798 30.0 57.3083 32.0 57.998699 35.0 59.014 999.0 59.0158 63.0 64.425903 30.0 71.014099 123.0 73.810303 31.0 74.498001 34.0 89.024597 184.0 90.620903 31.0 92.9198 29.0 100.943497 31.0 101.024696 127.0 110.168404 33.0 113.025101 45.0 117.181702 31.0 119.035301 68.0 120.142799 30.0 130.087906 97.0 137.397202 35.0 140.072906 40.0 141.017593 90.0 151.088501 49.0 168.114899 154.0 179.056107 53.0 186.125504 72.0 187.011902 30.0 196.986496 33.0 227.202805 50.0 239.203003 99.0 241.595795 32.0 253.192398 30.0 253.218307 473.0 255.233597 423.0 269.249512 127.0 281.249786 138.0 289.723694 37.0 306.552795 31.0 312.266815 41.0 328.981995 33.0 382.33371 86.0 383.338104 118.0 516.455688 318.0 534.465515 515.0 578.492615 55.0 618.92218 33.0 655.555481 61.0 787.625793 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347831 PEPMASS=1421.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1246.43 Da; putative annotation: N/A; putative formula: C64H70N4O20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B4:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347831 SCANS=26292 50.995998 17.0 59.0144 25.0 59.088001 18.0 62.045101 18.0 70.122299 16.0 71.014099 292.0 72.993301 19.0 73.029999 66.0 83.014297 24.0 84.776497 19.0 85.0298 358.0 85.036102 26.0 87.009102 153.0 89.025002 22.0 95.014198 148.0 97.0299 25.0 101.024902 83.0 101.445702 17.0 113.024902 999.0 115.003998 34.0 119.162102 18.0 125.025398 51.0 131.035797 67.0 143.036606 27.0 155.036102 39.0 157.014801 96.0 161.045807 84.0 168.641006 18.0 173.046799 51.0 175.025803 147.0 275.079102 25.0 328.468201 17.0 332.39859 20.0 335.101898 49.0 361.115906 33.0 363.963715 18.0 391.127686 31.0 465.125 37.0 479.139801 24.0 497.152313 31.0 521.148682 20.0 539.165283 97.0 660.811829 19.0 701.221497 82.0 719.229797 44.0 777.801575 21.0 859.227295 23.0 881.282471 56.0 921.309204 42.0 1083.367188 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347832 PEPMASS=716.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 537.4402 Da; putative annotation: N/A; putative formula: C33H63NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:7693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347832 SCANS=26293 55.381802 35.0 59.012501 734.0 61.987 132.0 71.012497 388.0 74.5009 50.0 78.957497 52.0 79.226997 32.0 85.028297 85.0 89.022903 221.0 96.781403 93.0 101.023201 189.0 113.022903 73.0 115.9189 40.0 118.452904 33.0 119.033096 143.0 122.627899 32.0 124.980698 34.0 143.0336 45.0 164.8862 40.0 169.158997 80.0 179.054596 82.0 241.216995 61.0 295.228485 109.0 299.165405 41.0 490.427307 341.0 508.435791 123.0 670.490173 999.0 671.496216 94.0 716.38562 48.0 716.499023 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347833 PEPMASS=451.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 137.9594 Da; putative annotation: N/A; putative formula: C6H2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060102:scan:3715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347833 SCANS=26294 137.024704 73.0 160.907806 12.0 163.059296 98.0 164.992401 43.0 187.115601 25.0 229.081406 32.0 269.098206 400.0 281.116608 26.0 285.050293 103.0 287.01651 999.0 289.052795 16.0 305.0914 645.0 313.153687 72.0 319.104492 20.0 325.134399 151.0 326.167114 30.0 331.101013 15.0 357.126801 42.0 369.177704 17.0 405.220215 28.0 407.006012 57.0 408.240387 12.0 433.031799 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347834 PEPMASS=424.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 226.1205 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347834 SCANS=26295 80.049202 14.0 81.032997 68.0 82.028297 364.0 83.048698 10.0 84.0075 13.0 84.043999 40.0 85.027901 50.0 92.049004 52.0 94.028297 116.0 95.012497 14.0 98.059601 17.0 107.036201 47.0 108.043999 914.0 109.028099 24.0 110.0233 35.0 110.059601 40.0 111.043999 15.0 111.080002 693.0 112.038902 246.0 124.039001 68.0 126.054703 54.0 134.0233 12.0 136.039001 999.0 181.122498 21.0 198.039795 127.0 225.112595 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347835 PEPMASS=563.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 199.2483 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D132_NEG:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347835 SCANS=26296 51.535099 54.0 52.884201 52.0 62.6525 50.0 64.058601 54.0 75.281998 50.0 79.8283 57.0 82.029198 66.0 93.033897 186.0 96.740601 57.0 108.045197 266.0 112.039703 86.0 129.012497 435.0 136.039902 317.0 206.027603 550.0 223.054398 999.0 303.079895 81.0 320.105988 213.0 331.690887 53.0 364.096191 135.0 371.108398 57.0 406.964813 67.0 470.402588 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347836 PEPMASS=1724.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:0 (delta mass: 1033.6096 Da; putative annotation: N/A; putative formula: C65H84N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:11364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347836 SCANS=26297 140.009903 11.0 196.035507 10.0 253.214493 15.0 255.229797 999.0 256.233612 15.0 434.262604 20.0 452.27179 46.0 690.499817 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347837 PEPMASS=446.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salsolinol (delta mass: 268.1018 Da; putative annotation: N/A; putative formula: C17H17OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Samples_NSC_neg_rep_1:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347837 SCANS=26298 51.097198 27.0 59.013802 433.0 61.9883 53.0 80.916397 56.0 87.008102 71.0 89.042297 35.0 105.070503 76.0 121.399696 33.0 138.627899 29.0 143.070908 54.0 146.865097 33.0 149.060303 999.0 150.063995 445.0 162.068405 157.0 163.071503 62.0 177.091705 218.0 178.095795 124.0 191.996201 31.0 207.878799 31.0 261.955505 32.0 313.360901 33.0 356.170685 45.0 362.153015 41.0 369.522888 37.0 421.423096 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347838 PEPMASS=922.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 743.62 Da; putative annotation: N/A; putative formula: C43H86NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:7291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347838 SCANS=26299 59.014 487.0 61.694 106.0 71.013802 395.0 89.0243 695.0 100.9338 366.0 101.024498 415.0 113.024498 195.0 119.034897 203.0 151.370804 124.0 179.057297 191.0 198.2621 105.0 253.218307 438.0 348.855988 114.0 365.378906 267.0 411.384796 147.0 436.41449 130.0 460.196289 107.0 466.427185 999.0 611.503174 113.0 718.476074 162.0 886.701477 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347839 PEPMASS=444.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 295.1058 Da; putative annotation: (2R)-2-(.beta.-D-Glucopyranosyloxy)-2-phenylacetamide; putative formula: C14H17NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H5:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347839 SCANS=26300 51.774101 24.0 54.490601 24.0 59.0103 40.0 59.013199 487.0 66.013 28.0 69.033798 25.0 71.013298 479.0 73.028801 66.0 81.033997 51.0 85.028999 54.0 89.024002 999.0 94.3255 28.0 97.029198 82.0 98.816704 28.0 99.008301 154.0 101.024101 156.0 107.050003 241.0 111.508003 25.0 113.0243 126.0 115.039803 81.0 125.0242 480.0 131.035004 118.0 143.034195 42.0 149.046005 108.0 161.045395 31.0 164.645401 33.0 191.057007 92.0 233.066498 339.0 282.723785 31.0 293.087799 520.0 399.315613 35.0 401.146301 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347840 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 58.0414 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347840 SCANS=26301 57.0383 93.0 59.015099 63.0 71.013802 379.0 73.029404 35.0 84.0214 56.0 85.030098 434.0 87.0084 38.0 95.014603 319.0 97.0317 81.0 112.986 87.0 113.024696 826.0 119.049797 223.0 127.049698 92.0 143.033997 73.0 203.084595 117.0 233.088806 312.0 233.155197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347841 PEPMASS=462.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.119 Da; putative annotation: N/A; putative formula: C13H21NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347841 SCANS=26302 57.033798 26.0 59.013199 62.0 63.9618 107.0 64.969704 134.0 65.957703 46.0 66.9655 40.0 71.013397 72.0 72.992599 78.0 73.028999 100.0 75.008301 17.0 85.029198 385.0 86.032501 73.0 87.008499 16.0 95.013702 111.0 96.017097 24.0 99.008698 21.0 101.024399 52.0 103.0037 23.0 113.024597 999.0 114.027802 231.0 115.003899 45.0 115.028702 45.0 129.019806 34.0 131.035004 87.0 132.038498 16.0 139.993896 65.0 141.001801 400.0 141.990097 27.0 142.005402 114.0 142.997192 137.0 143.006699 15.0 157.014099 35.0 164.074997 107.0 165.0793 35.0 166.070694 54.0 175.024704 157.0 176.028 43.0 177.041397 32.0 198.059494 322.0 199.062897 162.0 200.054199 143.0 240.106201 40.0 241.108704 36.0 242.104797 21.0 284.096191 428.0 285.099304 439.0 286.092499 282.0 287.0979 20.0 337.039001 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347842 PEPMASS=458.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 283.0882 Da; putative annotation: N/A; putative formula: C13H17NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347842 SCANS=26303 57.033901 171.0 59.013302 53.0 66.315598 21.0 71.013496 469.0 77.841499 26.0 83.013397 26.0 84.953598 24.0 85.024498 51.0 85.029297 999.0 87.0084 180.0 95.013702 52.0 96.9599 34.0 113.024696 633.0 119.625397 26.0 124.0075 34.0 128.901993 25.0 129.019501 34.0 141.001495 241.0 141.410202 25.0 150.525803 25.0 157.014404 66.0 174.956299 43.0 178.018402 38.0 198.059906 401.0 268.72171 27.0 300.091492 134.0 322.039093 33.0 333.155304 30.0 414.123901 172.0 458.114014 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347843 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 308.126 Da; putative annotation: N/A; putative formula: C16H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:3641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347843 SCANS=26304 55.315399 46.0 59.012501 999.0 62.479198 55.0 62.4823 47.0 69.033096 119.0 71.012497 971.0 73.028099 64.0 83.012604 51.0 85.028099 105.0 89.023102 544.0 97.028099 76.0 99.007202 111.0 101.022903 111.0 108.019302 53.0 113.023003 78.0 121.027901 79.0 125.023003 463.0 131.033493 72.0 148.051605 821.0 149.044296 105.0 163.074493 151.0 191.053802 84.0 225.088593 50.0 233.065796 457.0 293.087585 342.0 457.175507 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347844 PEPMASS=660.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 236.2148 Da; putative annotation: N/A; putative formula: C16H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegf:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347844 SCANS=26305 62.963902 29.0 78.959099 999.0 96.969902 20.0 122.001602 76.0 140.012207 162.0 152.996201 11.0 196.038696 11.0 225.186905 19.0 227.202103 109.0 253.217804 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347845 PEPMASS=957.616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 778.5601 Da; putative annotation: N/A; putative formula: C45H78O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:17124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347845 SCANS=26306 50.2132 15.0 53.149799 18.0 55.0173 19.0 57.032902 20.0 58.004398 23.0 59.0126 999.0 59.015301 54.0 71.012497 499.0 72.991402 41.0 73.028198 25.0 74.651802 18.0 83.012398 28.0 85.028198 107.0 89.023201 824.0 97.952301 17.0 101.023201 406.0 110.974403 20.0 113.0233 287.0 119.033897 413.0 126.711304 19.0 131.034302 30.0 143.033905 29.0 149.044006 33.0 161.044403 54.0 179.055298 183.0 238.550201 18.0 281.24881 180.0 563.065613 23.0 672.220825 25.0 700.825989 23.0 777.552979 91.0 957.614685 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347846 PEPMASS=693.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 514.3659 Da; putative annotation: N/A; putative formula: C32H50O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347846 SCANS=26307 55.018299 11.0 59.013199 999.0 71.013397 101.0 73.029099 25.0 83.013702 13.0 85.029297 51.0 99.008797 12.0 101.0243 59.0 113.024399 36.0 159.030304 11.0 161.045593 133.0 633.400879 101.0 693.419312 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347847 PEPMASS=678.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 314.1426 Da; putative annotation: N/A; putative formula: C14H18N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_132NEG:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347847 SCANS=26308 50.226898 27.0 55.8368 34.0 69.687202 26.0 74.288002 30.0 78.975098 28.0 83.025597 42.0 91.854103 30.0 93.0355 230.0 108.098701 32.0 114.372002 31.0 122.524696 35.0 124.185501 32.0 126.942902 27.0 127.294601 27.0 129.009293 37.0 129.014099 399.0 133.030396 52.0 155.356506 29.0 163.023895 33.0 172.041901 57.0 173.474792 72.0 206.030396 639.0 223.057007 999.0 303.083191 61.0 320.111206 230.0 343.519897 34.0 359.323792 32.0 364.100891 77.0 419.133606 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347848 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 150.9439 Da; putative annotation: N/A; putative formula: HN5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:5387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347848 SCANS=26309 59.012501 388.0 61.9869 44.0 71.012398 168.0 72.9916 56.0 73.027901 54.0 75.007301 103.0 79.955902 33.0 83.012299 36.0 85.028 148.0 87.007301 75.0 89.022903 175.0 92.994202 38.0 95.012398 26.0 96.958504 37.0 99.007004 45.0 101.023003 123.0 108.989197 25.0 113.022903 128.0 119.033401 47.0 124.013802 162.0 127.050201 24.0 133.049103 38.0 139.039001 25.0 141.0159 25.0 143.034103 24.0 148.039505 27.0 154.991806 33.0 161.008194 24.0 161.044693 50.0 163.060501 76.0 167.020004 999.0 167.031204 58.0 168.023499 49.0 173.021103 36.0 178.992599 28.0 184.004105 30.0 187.071396 35.0 189.001694 81.0 190.992599 24.0 216.988907 50.0 228.988495 39.0 240.989197 28.0 254.986298 26.0 256.986206 29.0 264.989197 29.0 266.985687 32.0 268.983887 23.0 278.987091 58.0 290.986206 25.0 325.113495 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347849 PEPMASS=745.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-((3R,4S)-4-Hydroxy-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 208.0653 Da; putative annotation: N/A; putative formula: C11H13O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347849 SCANS=26310 72.422897 10.0 72.720901 12.0 95.737999 23.0 103.039101 26.0 122.034599 45.0 125.024101 26.0 142.019699 25.0 143.036194 17.0 146.036301 27.0 151.037506 15.0 161.062698 71.0 163.0383 24.0 179.071198 608.0 180.0439 63.0 189.065201 28.0 191.065903 83.0 195.066101 333.0 207.068497 55.0 213.061401 29.0 257.081604 14.0 297.128693 13.0 309.114807 21.0 327.122314 43.0 331.087097 13.0 342.107513 21.0 345.135193 174.0 357.123291 54.0 360.117889 40.0 370.490601 13.0 375.144501 999.0 446.463806 11.0 463.065186 12.0 537.192017 179.0 563.06012 15.0 699.176697 17.0 699.24707 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347850 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 126.1043 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:5874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347850 SCANS=26311 51.3409 68.0 53.563599 69.0 55.7052 82.0 58.960499 72.0 59.013 320.0 71.0131 380.0 71.632103 81.0 72.419998 89.0 73.0289 124.0 74.138397 76.0 79.686302 88.0 85.018997 79.0 89.023903 686.0 91.912498 171.0 91.915001 122.0 101.0243 284.0 113.0243 148.0 119.034798 156.0 119.3965 92.0 125.024101 156.0 125.096802 137.0 125.172096 82.0 142.326096 127.0 148.597 98.0 149.097107 266.0 150.384003 86.0 153.468506 93.0 167.107498 999.0 169.014008 128.0 179.056198 167.0 188.3358 93.0 191.034897 192.0 205.123199 126.0 230.379807 102.0 230.487396 104.0 259.155792 169.0 268.816803 93.0 275.020386 231.0 300.999603 282.0 316.622009 101.0 347.204193 114.0 421.207306 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347851 PEPMASS=773.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 594.1956 Da; putative annotation: N/A; putative formula: C42H22N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347851 SCANS=26312 59.012501 999.0 59.0312 34.0 61.184601 34.0 68.180801 33.0 68.996902 306.0 69.033302 235.0 70.180397 97.0 70.184196 74.0 70.892502 37.0 71.012497 478.0 73.028099 217.0 83.012703 41.0 85.028099 119.0 89.023003 127.0 93.033501 41.0 93.426804 38.0 95.012802 61.0 96.777802 43.0 99.007301 84.0 101.023102 339.0 113.023003 158.0 119.033501 68.0 119.048698 456.0 121.028099 213.0 137.059204 38.0 140.929398 37.0 149.023499 44.0 161.0448 97.0 165.542206 34.0 179.054703 41.0 223.060303 741.0 281.1026 562.0 299.113098 451.0 341.123688 607.0 495.148895 64.0 539.973999 45.0 633.554077 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347852 PEPMASS=856.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 677.6364 Da; putative annotation: N/A; putative formula: C34H75N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:6270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347852 SCANS=26313 50.134998 62.0 50.448601 74.0 59.014 759.0 61.813999 53.0 71.014099 423.0 72.046204 64.0 77.716301 67.0 89.024803 768.0 95.443398 54.0 98.168602 66.0 101.024803 442.0 113.025299 228.0 119.035797 345.0 143.036194 60.0 277.21701 464.0 311.296814 208.0 351.365601 409.0 397.369293 141.0 422.403015 66.0 452.412415 999.0 694.638672 112.0 796.597595 99.0 856.518127 187.0 856.701416 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347853 PEPMASS=719.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 540.4035 Da; putative annotation: N/A; putative formula: C32H60O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347853 SCANS=26314 59.012798 999.0 62.362598 70.0 71.012901 528.0 73.726097 64.0 74.241997 68.0 89.023499 919.0 101.023499 506.0 113.0233 293.0 119.033997 706.0 129.4086 72.0 145.278198 79.0 179.055893 171.0 217.528107 832.0 252.193405 82.0 264.614502 79.0 303.151215 201.0 304.234802 87.0 502.875397 88.0 547.911072 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347854 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 15.0109 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF60_NEG:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347854 SCANS=26315 51.091999 80.0 53.946201 78.0 58.647202 87.0 64.665604 83.0 74.023903 317.0 88.889999 78.0 92.118103 83.0 98.5298 99.0 103.648399 90.0 116.049797 999.0 142.064896 202.0 152.8564 83.0 159.092194 212.0 174.114594 87.0 188.066605 82.0 193.603302 92.0 193.839294 84.0 203.081299 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347855 PEPMASS=446.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 271.2698 Da; putative annotation: N/A; putative formula: C20H33NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347855 SCANS=26316 50.1325 45.0 51.204399 45.0 55.0187 51.0 57.034401 159.0 59.013699 259.0 71.013603 401.0 72.992996 107.0 73.029297 59.0 74.024803 116.0 75.008598 988.0 75.013702 114.0 85.029297 931.0 87.008598 208.0 91.851402 51.0 95.013702 124.0 96.959801 149.0 99.008598 120.0 100.9338 102.0 109.329903 57.0 111.009201 77.0 113.0243 789.0 115.003403 72.0 117.019302 66.0 129.018997 91.0 130.936996 44.0 157.014694 153.0 175.024994 96.0 178.2901 137.0 203.290802 48.0 271.22879 999.0 313.240112 140.0 385.259613 154.0 429.251007 108.0 442.058594 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347856 PEPMASS=371.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 192.1123 Da; putative annotation: (.+/-.)7-epi-Jasmonic acid; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:8034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347856 SCANS=26317 56.217701 29.0 59.012299 999.0 70.313103 35.0 71.012299 403.0 72.898697 32.0 72.991898 42.0 75.710899 35.0 80.963699 57.0 83.012001 46.0 85.028099 50.0 85.963501 36.0 89.022797 538.0 101.022499 358.0 105.136497 39.0 108.526001 42.0 112.9841 67.0 113.022797 217.0 118.491302 38.0 119.032997 185.0 125.041702 52.0 130.941193 43.0 141.015396 74.0 147.115997 379.0 170.070602 54.0 207.060699 50.0 207.922501 39.0 209.079102 41.0 209.115204 170.0 213.191696 37.0 221.077194 42.0 241.276199 56.0 289.064087 49.0 339.03949 55.0 357.049408 61.0 371.123688 265.0 371.169708 944.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347857 PEPMASS=461.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.0476 Da; putative annotation: N/A; putative formula: C15H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Aa:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347857 SCANS=26318 57.033798 43.0 59.013199 163.0 71.013397 89.0 75.0084 90.0 75.798698 32.0 85.029198 473.0 89.023697 53.0 95.013603 171.0 96.742203 37.0 99.008598 217.0 113.024597 999.0 117.019501 66.0 125.2658 34.0 128.716202 39.0 133.662903 36.0 171.2901 34.0 175.025803 56.0 176.086197 37.0 176.220093 50.0 178.212906 37.0 197.060699 65.0 241.050507 928.0 242.054504 61.0 315.933502 43.0 459.836395 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347858 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 31.9278 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run610:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347858 SCANS=26319 55.018799 153.0 57.0345 36.0 58.005901 16.0 59.013699 755.0 59.015598 51.0 59.016399 27.0 69.0345 23.0 71.013802 707.0 71.016197 37.0 71.017197 23.0 72.992996 23.0 73.029404 117.0 83.013802 51.0 85.029503 115.0 89.024399 439.0 89.029198 12.0 92.919998 42.0 96.960197 10.0 97.029503 34.0 101.024399 577.0 101.028397 22.0 101.030197 18.0 103.040001 13.0 112.985703 115.0 113.024498 61.0 115.0401 30.0 119.035004 113.0 131.035004 62.0 136.909897 23.0 143.034897 15.0 149.045593 33.0 161.0457 13.0 163.061203 192.0 179.056305 12.0 181.071793 999.0 181.080994 16.0 181.086197 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347859 PEPMASS=519.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETATE (delta mass: 345.3127 Da; putative annotation: N/A; putative formula: C22H39N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:13481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347859 SCANS=26320 54.458599 79.0 70.006302 117.0 74.954803 110.0 78.958504 138.0 84.110901 98.0 91.911797 93.0 91.914299 223.0 95.611 84.0 96.059303 111.0 98.308098 109.0 102.147301 98.0 104.584801 114.0 112.889397 97.0 115.9207 99.0 121.825401 101.0 133.587097 103.0 149.5271 94.0 152.014694 103.0 152.995697 168.0 156.048203 92.0 162.123993 103.0 166.177994 100.0 171.4048 102.0 180.784302 100.0 186.9655 98.0 207.577194 116.0 215.156494 92.0 215.315002 86.0 221.461197 95.0 228.523697 95.0 241.321503 93.0 264.014496 105.0 275.624695 88.0 277.949585 99.0 281.247711 109.0 330.948486 111.0 437.244812 116.0 473.362091 999.0 474.36911 537.0 475.378906 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347860 PEPMASS=267.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 68.1456 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_0HRS_E_LIPID_168_NEG_19Apr16_Legolas_HSS-T3_A925:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347860 SCANS=26321 83.170197 24.0 109.191399 108.0 151.110397 36.0 199.054001 143.0 207.203201 59.0 209.179199 94.0 210.271301 35.0 222.520004 47.0 223.223801 999.0 240.306107 36.0 249.219894 147.0 250.223007 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347861 PEPMASS=451.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 276.1842 Da; putative annotation: N/A; putative formula: C9H24N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347861 SCANS=26322 59.013302 83.0 71.012199 149.0 71.012802 270.0 71.013298 375.0 71.013901 315.0 71.014503 188.0 71.015099 72.0 72.9925 110.0 72.993103 106.0 75.007401 113.0 75.008003 180.0 75.008598 189.0 75.0093 126.0 85.027603 169.0 85.028397 334.0 85.029099 501.0 85.0298 472.0 85.030602 296.0 85.031303 134.0 87.007401 96.0 87.008202 153.0 87.009003 161.0 87.009697 107.0 95.012802 127.0 95.013702 171.0 95.014603 138.0 95.015404 81.0 99.007004 128.0 99.007896 214.0 99.008904 255.0 99.009804 183.0 99.010696 101.0 113.020401 86.0 113.0215 313.0 113.022697 646.0 113.023804 999.0 113.025002 991.0 113.0261 637.0 113.027199 306.0 113.028397 88.0 117.019402 81.0 159.031204 102.0 159.033096 106.0 175.021805 72.0 175.024002 109.0 175.026199 104.0 275.169708 106.0 275.174103 166.0 275.178406 171.0 275.182709 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347862 PEPMASS=194.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 36.045 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:3664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347862 SCANS=26323 79.957603 98.0 80.965401 12.0 91.042999 16.0 106.017502 13.0 116.014397 16.0 118.030197 54.0 122.061501 32.0 135.033005 63.0 136.040802 66.0 143.984497 11.0 150.003006 13.0 150.056503 999.0 150.093002 12.0 157.992203 56.0 158.001694 12.0 163.999207 13.0 166.051605 13.0 193.934494 13.0 193.960403 19.0 193.969193 57.0 193.981293 62.0 193.992401 15.0 194.002396 12.0 194.011505 13.0 194.021103 130.0 194.046402 301.0 194.082794 46.0 194.093307 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347863 PEPMASS=850.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 671.4982 Da; putative annotation: N/A; putative formula: C48H66NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347863 SCANS=26324 59.012299 680.0 61.9869 162.0 62.4902 16.0 68.210197 16.0 71.008698 25.0 71.012398 815.0 72.991402 88.0 73.028 104.0 78.957397 22.0 83.012299 106.0 85.028 142.0 87.007004 89.0 89.023003 908.0 89.397301 38.0 91.924004 94.0 95.012398 39.0 97.027901 33.0 100.448502 18.0 101.023003 547.0 102.026299 20.0 112.9841 35.0 113.023003 392.0 119.033897 221.0 129.974701 19.0 131.033997 83.0 143.034103 73.0 144.084702 18.0 149.044907 25.0 161.044601 115.0 174.954803 24.0 179.055206 100.0 181.158798 41.0 198.186005 28.0 199.169907 83.0 218.727005 20.0 221.066193 30.0 224.201599 167.0 240.196503 27.0 290.060791 23.0 480.442596 202.0 481.44989 27.0 642.494812 29.0 804.548218 999.0 805.552612 376.0 806.550415 37.0 850.56012 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347864 PEPMASS=579.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 238.0994 Da; putative annotation: N/A; putative formula: C16H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B3:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347864 SCANS=26325 50.1152 49.0 51.339401 58.0 59.013199 587.0 71.013397 469.0 78.227402 75.0 85.007896 291.0 85.029503 156.0 87.008598 101.0 89.024101 970.0 101.024498 364.0 113.024498 492.0 114.934799 68.0 119.035698 247.0 121.854103 51.0 125.024597 62.0 133.953506 61.0 139.004395 185.0 153.019897 126.0 154.027298 533.0 168.043701 229.0 169.050598 999.0 193.923004 59.0 201.056198 121.0 214.064697 149.0 229.087906 81.0 247.098297 100.0 289.105988 63.0 341.101288 100.0 386.134308 137.0 409.151215 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347865 PEPMASS=686.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 345.106 Da; putative annotation: N/A; putative formula: C12H7N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347865 SCANS=26326 71.012398 68.0 71.013 56.0 73.027901 61.0 73.028503 56.0 89.022301 79.0 89.023102 100.0 89.023903 75.0 97.028099 70.0 101.021103 121.0 101.022003 215.0 101.023003 294.0 101.024002 243.0 101.024902 145.0 119.032997 55.0 119.034203 57.0 143.031296 76.0 143.033005 121.0 143.034607 126.0 143.036194 83.0 161.038101 102.0 161.039993 344.0 161.042007 670.0 161.0439 999.0 161.045807 935.0 161.047806 586.0 161.049698 264.0 161.051697 73.0 179.050201 149.0 179.052505 275.0 179.054794 390.0 179.057098 339.0 179.059296 206.0 179.0616 84.0 221.059692 63.0 221.062897 110.0 221.065994 145.0 221.069107 115.0 221.072205 68.0 263.0755 75.0 263.07959 73.0 281.082306 57.0 281.086792 81.0 281.091187 71.0 341.096985 55.0 341.102997 95.0 341.108887 122.0 341.114899 94.0 341.120911 55.0 503.154785 56.0 503.165497 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347866 PEPMASS=744.637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 565.5805 Da; putative annotation: N/A; putative formula: C37H75NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:7797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347866 SCANS=26327 59.012501 999.0 61.987 113.0 62.133999 49.0 62.590599 42.0 71.012497 610.0 74.0233 60.0 75.007401 106.0 85.028198 79.0 89.023003 346.0 95.012802 50.0 96.778801 262.0 101.023102 287.0 113.023201 159.0 115.919197 95.0 118.0495 122.0 119.033401 183.0 123.867996 53.0 130.049606 57.0 143.033997 86.0 179.055099 85.0 217.372299 52.0 225.221802 152.0 249.905304 51.0 271.22699 93.0 312.247009 54.0 374.291809 343.0 444.301392 51.0 564.499084 478.0 582.509583 204.0 606.900024 58.0 698.631287 603.0 744.564575 585.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347867 PEPMASS=550.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.2052 Da; putative annotation: N/A; putative formula: C17H29N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347867 SCANS=26328 54.814201 51.0 58.831402 50.0 59.014099 999.0 60.017399 86.0 71.014099 519.0 72.017601 76.0 72.604301 49.0 73.0299 110.0 84.004997 49.0 85.029999 123.0 89.024803 767.0 89.031303 79.0 90.028297 147.0 101.024902 380.0 102.028397 55.0 113.025002 292.0 116.651497 52.0 119.035301 343.0 143.036194 78.0 143.1875 51.0 161.0466 89.0 179.056702 75.0 282.075104 46.0 286.891907 71.0 388.207794 106.0 459.131195 110.0 460.144989 115.0 474.123413 55.0 504.132812 145.0 505.147614 74.0 550.129578 228.0 550.26178 491.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347868 PEPMASS=802.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 623.5585 Da; putative annotation: N/A; putative formula: C41H73N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347868 SCANS=26329 56.909698 93.0 59.012402 999.0 59.638599 149.0 71.012299 554.0 85.028503 124.0 89.023102 951.0 101.022903 569.0 112.983902 148.0 113.022697 294.0 119.033401 451.0 170.720306 123.0 179.056198 186.0 218.358704 136.0 255.235001 171.0 279.232697 350.0 281.284607 164.0 442.867889 154.0 775.407227 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347869 PEPMASS=503.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 203.0705 Da; putative annotation: N/A; putative formula: C8H14NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_11b_NEG:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347869 SCANS=26330 55.901699 34.0 59.625099 15.0 62.191502 20.0 79.9562 22.0 96.564301 22.0 96.959099 999.0 96.9664 38.0 110.9748 299.0 120.124001 19.0 130.757401 18.0 134.080093 18.0 138.969696 37.0 142.050201 51.0 152.985306 60.0 180.980606 92.0 198.990997 84.0 223.547195 52.0 227.854797 17.0 271.455597 20.0 282.028809 114.0 300.039612 163.0 385.690002 20.0 388.091309 41.0 443.097687 123.0 503.118805 738.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347870 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092754 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 101.0 Da; putative annotation: N/A; putative formula: C5H-1N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run468:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347870 SCANS=26331 108.021698 14.0 109.029503 226.0 121.029701 18.0 147.912704 11.0 147.9216 13.0 150.032303 23.0 165.019302 33.0 166.027298 32.0 177.019501 33.0 178.027206 106.0 181.050705 163.0 193.050598 999.0 202.078796 173.0 202.0961 32.0 202.100494 21.0 303.087494 111.0 303.217896 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347871 PEPMASS=719.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 544.3403 Da; putative annotation: N/A; putative formula: C32H48O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-5-449-3b-R_IR02_rerun_219:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347871 SCANS=26332 59.012402 12.0 71.012199 17.0 85.028099 231.0 95.012299 76.0 103.002098 19.0 113.023003 631.0 116.399803 11.0 116.543297 10.0 161.508606 11.0 166.052399 19.0 175.023895 118.0 235.044296 52.0 350.361115 12.0 719.365906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347872 PEPMASS=343.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 194.1312 Da; putative annotation: Dihydrojasmonic Acid; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347872 SCANS=26333 55.021702 10.0 57.0 19.0 58.835602 13.0 59.0163 999.0 59.056499 26.0 60.0168 20.0 71.0158 406.0 85.0308 55.0 89.0252 341.0 89.051399 13.0 89.0634 12.0 90.026901 12.0 101.024696 24.0 113.023804 27.0 119.035004 12.0 171.104004 42.0 193.123596 75.0 197.116592 18.0 199.138199 13.0 209.115799 13.0 209.127701 13.0 211.128693 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347873 PEPMASS=1368.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 921.0069 Da; putative annotation: N/A; putative formula: C43H27N3O9S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347873 SCANS=26334 93.850197 11.0 99.0149 10.0 109.031403 117.0 117.038002 11.0 121.029701 41.0 121.600502 11.0 122.0401 23.0 123.045898 129.0 128.984299 15.0 134.036301 31.0 135.046906 11.0 145.027695 11.0 147.0439 37.0 151.042206 32.0 163.040497 52.0 165.056702 252.0 173.025803 50.0 177.024307 14.0 178.0289 18.0 179.037094 54.0 181.051804 752.0 182.058502 38.0 189.021103 47.0 190.026596 15.0 191.036499 585.0 192.040207 35.0 193.050598 59.0 209.046906 93.0 217.014603 10.0 225.046204 18.0 231.023193 12.0 235.024704 143.0 253.036102 999.0 254.041901 109.0 255.039505 11.0 271.046509 101.0 447.096313 107.0 448.096802 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347874 PEPMASS=1199.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-3-(1-propen-1-yl)-1H-2-benzopyran-6-yl ester (delta mass: 800.3081 Da; putative annotation: N/A; putative formula: C47H44N8OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_GE5_01_8228:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347874 SCANS=26335 96.775597 27.0 107.050598 18.0 109.029701 32.0 112.978203 11.0 122.037201 38.0 133.063507 10.0 135.044907 248.0 135.081299 24.0 137.060104 110.0 148.009705 22.0 149.058304 111.0 161.060699 16.0 163.076401 30.0 173.055206 19.0 174.0681 22.0 175.034302 24.0 175.076096 143.0 176.051407 15.0 180.039993 100.0 181.047302 196.0 182.051697 16.0 184.046005 16.0 190.100601 35.0 191.049301 11.0 192.988693 41.0 215.070908 22.0 217.086304 999.0 218.090698 142.0 285.118713 20.0 303.058899 13.0 323.123291 20.0 355.151001 18.0 366.982697 20.0 399.144897 91.0 400.146301 20.0 401.117401 15.0 501.03891 10.0 503.091095 11.0 517.231873 11.0 640.440796 20.0 663.237671 14.0 673.00769 13.0 677.216675 12.0 795.303528 15.0 841.844788 10.0 965.40918 12.0 1087.646606 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347875 PEPMASS=565.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 402.2973 Da; putative annotation: N/A; putative formula: C26H44O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02472:scan:7996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347875 SCANS=26336 53.003101 42.0 58.892101 42.0 59.013401 999.0 62.5401 34.0 62.912601 44.0 66.393097 44.0 68.279198 41.0 70.121399 36.0 71.013702 85.0 73.029297 87.0 85.029404 115.0 89.024399 343.0 93.732498 43.0 101.024399 233.0 103.039803 322.0 107.825897 42.0 112.985802 94.0 119.034698 77.0 137.657501 37.0 145.050705 41.0 162.5737 42.0 163.061295 65.0 170.249603 39.0 181.561203 42.0 207.400696 39.0 243.524597 42.0 265.14801 53.0 496.109589 46.0 564.814575 45.0 565.285583 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347876 PEPMASS=427.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 229.1671 Da; putative annotation: N/A; putative formula: C12H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347876 SCANS=26337 80.049103 11.0 81.032997 61.0 82.028297 327.0 82.952599 91.0 83.048698 13.0 84.0075 14.0 84.043999 39.0 84.949699 40.0 85.028099 44.0 92.049103 46.0 94.028397 111.0 96.0438 10.0 98.023499 11.0 98.0597 16.0 107.036301 37.0 107.048599 12.0 108.043999 904.0 109.015602 15.0 109.027901 21.0 110.023399 41.0 110.059601 41.0 111.043503 15.0 112.039001 253.0 114.054604 43.0 124.039101 81.0 126.054604 56.0 136.039093 999.0 137.095795 16.0 196.060501 11.0 198.0401 149.0 198.112503 77.0 212.103607 10.0 409.174011 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347877 PEPMASS=363.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of americanin D (delta mass: 35.9735 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347877 SCANS=26338 129.027695 17.0 135.044006 86.0 147.047699 31.0 162.031693 523.0 163.039001 999.0 165.054199 273.0 297.076599 44.0 297.086395 35.0 309.070587 40.0 309.078705 18.0 317.050995 18.0 327.08609 170.0 363.253693 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347878 PEPMASS=329.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 168.0782 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_21:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347878 SCANS=26339 160.060806 40.0 161.040695 56.0 162.037003 63.0 268.001892 14.0 269.031189 49.0 282.976501 17.0 285.108185 999.0 286.069489 79.0 293.039093 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347879 PEPMASS=1057.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 529.2626 Da; putative annotation: N/A; putative formula: C26H44NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347879 SCANS=26340 177.0065 34.0 178.014099 29.0 178.9991 12.0 191.021805 27.0 192.030197 364.0 193.033997 18.0 205.038803 103.0 206.045807 87.0 207.052795 79.0 220.0616 824.0 221.065994 32.0 235.085007 182.0 239.079193 47.0 249.065002 14.0 264.052094 15.0 267.07489 171.0 279.075012 999.0 280.077606 70.0 283.067902 13.0 311.064789 114.0 324.071198 17.0 528.260803 104.0 529.264221 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347880 PEPMASS=568.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 339.1317 Da; putative annotation: N/A; putative formula: C16H21NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347880 SCANS=26341 63.125198 16.0 63.128502 27.0 69.304298 15.0 78.957703 999.0 96.968399 201.0 99.924896 13.0 116.927498 29.0 138.978897 42.0 150.979507 25.0 151.025803 16.0 192.990601 31.0 208.985001 66.0 211.000793 76.0 438.117188 186.0 568.143982 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347881 PEPMASS=413.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 250.1541 Da; putative annotation: N/A; putative formula: C11H18N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:9689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347881 SCANS=26342 51.733601 47.0 59.012402 999.0 61.986599 57.0 64.162598 54.0 66.827202 52.0 69.032898 80.0 71.012299 130.0 73.027901 155.0 78.957397 58.0 85.028099 96.0 89.022797 75.0 95.2174 55.0 100.334801 55.0 101.058899 109.0 113.059196 95.0 115.0746 83.0 127.074699 108.0 139.073898 71.0 141.015594 88.0 143.069504 95.0 152.9944 150.0 200.744797 57.0 205.106293 347.0 230.533905 55.0 249.109894 102.0 249.1465 177.0 309.066986 57.0 331.189301 117.0 331.245605 241.0 332.99469 102.0 353.189087 306.0 353.234497 136.0 372.984985 62.0 412.988586 108.0 413.254913 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347882 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 448.1008 Da; putative annotation: N/A; putative formula: C14H28N2O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347882 SCANS=26343 109.030602 151.0 121.030098 24.0 122.037804 15.0 123.045197 159.0 134.037598 40.0 135.046799 12.0 145.028595 17.0 151.041595 62.0 163.040802 55.0 165.056503 249.0 173.026703 15.0 177.021896 26.0 178.028 39.0 179.0354 56.0 181.0513 809.0 182.055496 23.0 189.019699 82.0 191.035797 534.0 192.040802 10.0 193.051102 76.0 209.048004 80.0 217.016998 10.0 225.043503 12.0 235.027206 81.0 253.036697 999.0 254.037796 50.0 271.048096 57.0 447.092712 98.0 448.101501 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347883 PEPMASS=905.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 362.1287 Da; putative annotation: N/A; putative formula: C9H22N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347883 SCANS=26344 93.034203 53.0 117.030701 18.0 134.035599 211.0 137.023193 308.0 149.062805 33.0 155.033401 63.0 160.0168 20.0 161.020996 10.0 173.043304 999.0 175.039001 37.0 178.026596 15.0 189.014297 11.0 191.059097 54.0 193.048904 365.0 194.052399 16.0 257.081512 15.0 341.091614 17.0 349.092285 153.0 350.094696 24.0 359.118896 20.0 367.10199 545.0 368.111389 44.0 543.159729 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347884 PEPMASS=524.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 349.1437 Da; putative annotation: N/A; putative formula: C21H15N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347884 SCANS=26345 59.013699 30.0 71.013702 10.0 75.008698 24.0 85.029404 66.0 95.013802 28.0 99.008698 36.0 103.0037 32.0 113.024399 418.0 117.019203 21.0 129.019501 14.0 150.055893 105.0 154.049698 10.0 157.014297 15.0 175.024796 158.0 197.067993 999.0 326.088501 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347885 PEPMASS=242.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 132.098 Da; putative annotation: N/A; putative formula: H8N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347885 SCANS=26346 82.030998 58.0 83.035599 46.0 110.041901 10.0 111.0317 32.0 112.040604 68.0 113.043701 53.0 115.0933 16.0 127.0504 20.0 128.054398 16.0 130.086304 49.0 131.088699 55.0 141.103104 110.0 142.106201 185.0 155.129196 29.0 168.090805 14.0 169.096497 36.0 170.100494 33.0 170.143295 21.0 180.123093 11.0 196.117203 22.0 197.129395 119.0 198.132095 999.0 242.122696 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347886 PEPMASS=443.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 245.1988 Da; putative annotation: N/A; putative formula: C13H27NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347886 SCANS=26347 80.049103 11.0 81.033096 62.0 82.028297 360.0 82.952599 151.0 83.048798 10.0 84.007599 12.0 84.043999 35.0 84.949799 11.0 85.027901 41.0 88.038902 36.0 92.049004 48.0 94.028297 111.0 95.012199 12.0 98.059898 15.0 107.036201 41.0 108.043999 873.0 109.028099 24.0 110.0233 41.0 110.059601 41.0 111.043602 12.0 112.038902 266.0 124.039001 74.0 126.054703 56.0 129.102005 11.0 130.085999 19.0 134.023407 12.0 136.039093 999.0 137.042603 11.0 171.1129 33.0 198.039902 176.0 399.224701 42.0 443.252686 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347887 PEPMASS=545.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 199.9125 Da; putative annotation: N/A; putative formula: C3H4O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347887 SCANS=26348 57.9109 49.0 61.859798 47.0 65.635696 49.0 71.667801 50.0 78.959099 999.0 83.326202 49.0 96.960098 72.0 102.517097 55.0 134.047501 117.0 155.402695 52.0 198.905502 115.0 202.191101 55.0 405.839203 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347888 PEPMASS=817.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid (delta mass: 420.1638 Da; putative annotation: N/A; putative formula: C21H29N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8478:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347888 SCANS=26349 101.025597 46.0 119.037102 58.0 128.033401 20.0 130.992996 12.0 163.060806 999.0 215.077194 27.0 233.090195 29.0 251.105698 99.0 255.075699 15.0 273.085693 25.0 349.120087 17.0 357.110504 44.0 397.1633 119.0 539.184875 18.0 583.210571 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347889 PEPMASS=411.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P6_D1-D12_NEG:scan:4586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347889 SCANS=26350 125.060097 112.0 173.522705 12.0 206.897202 20.0 283.168915 11.0 299.163391 25.0 301.179993 630.0 302.183594 85.0 305.210999 12.0 319.190399 157.0 320.193909 25.0 333.206604 22.0 335.22171 999.0 336.225006 171.0 347.221802 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347890 PEPMASS=601.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 260.181 Da; putative annotation: N/A; putative formula: C14H28O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347890 SCANS=26351 59.014099 999.0 71.014397 240.0 73.0299 90.0 89.025002 274.0 101.025398 280.0 113.0243 201.0 116.929398 132.0 119.036003 99.0 272.643585 77.0 338.088593 78.0 341.102203 115.0 353.102112 190.0 387.764313 86.0 393.093201 125.0 541.270386 220.0 555.170227 130.0 559.264404 123.0 601.208984 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347891 PEPMASS=483.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose (delta mass: 117.078 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:2728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347891 SCANS=26352 55.019402 68.0 58.0299 122.0 59.014599 41.0 79.957703 21.0 83.013901 280.0 84.016998 16.0 116.0718 76.0 124.006699 415.0 137.033203 14.0 142.050598 999.0 143.055801 21.0 144.057404 32.0 154.0616 135.0 156.990601 33.0 202.072296 497.0 204.080795 17.0 221.9841 26.0 279.17511 20.0 286.977203 205.0 323.163513 21.0 358.192688 45.0 366.137207 68.0 367.126709 34.0 483.134613 52.0 483.156799 26.0 483.192505 78.0 483.218903 266.0 483.245605 110.0 483.280212 26.0 483.297913 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347892 PEPMASS=894.645 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 715.5892 Da; putative annotation: N/A; putative formula: C40H81N3O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347892 SCANS=26353 59.013901 517.0 61.988602 50.0 71.013901 347.0 89.024399 730.0 99.070099 47.0 101.024597 399.0 113.0243 208.0 116.928398 60.0 118.754204 42.0 119.034897 382.0 161.045502 50.0 179.056107 139.0 253.217804 85.0 337.348694 249.0 365.342804 73.0 383.352997 137.0 408.387787 54.0 438.394989 999.0 626.886597 45.0 678.611511 123.0 696.614624 84.0 858.666077 777.0 894.633728 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347893 PEPMASS=675.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 496.3044 Da; putative annotation: Massbank:PR309164 MGMG 18:3; putative formula: C27H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:8442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347893 SCANS=26354 55.0187 36.0 59.011002 38.0 59.013802 562.0 59.018398 20.0 61.9883 31.0 69.478996 47.0 69.4832 76.0 71.013802 397.0 72.992897 43.0 73.029404 77.0 80.516899 18.0 81.034798 18.0 83.013702 47.0 85.029602 110.0 87.008499 108.0 89.019302 36.0 89.024399 428.0 95.014 28.0 97.029404 80.0 99.008797 31.0 101.0243 310.0 104.301598 18.0 108.538399 21.0 111.480301 21.0 113.024597 159.0 119.034897 170.0 125.024399 154.0 128.955307 18.0 130.401794 19.0 135.413101 18.0 143.035202 77.0 155.123093 18.0 161.045807 76.0 163.404495 20.0 169.361206 19.0 179.056198 89.0 217.071594 28.0 221.066803 26.0 235.082504 180.0 253.093506 41.0 277.216705 999.0 278.2211 171.0 287.078705 27.0 305.087891 32.0 323.098297 21.0 354.363892 20.0 397.135315 986.0 398.139191 156.0 415.145813 471.0 416.150513 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347894 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 194.0786 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347894 SCANS=26355 56.346901 54.0 59.0103 75.0 59.013199 999.0 61.761799 50.0 71.013397 293.0 82.291298 52.0 85.029198 77.0 85.128601 50.0 87.5625 65.0 89.024101 353.0 101.024399 130.0 113.024597 112.0 119.035301 103.0 127.001404 650.0 141.017303 345.0 151.061798 92.0 179.056107 175.0 193.134293 58.0 313.113586 694.0 355.927612 58.0 366.851196 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347895 PEPMASS=687.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 508.3048 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347895 SCANS=26356 55.8591 32.0 56.604698 37.0 59.012501 265.0 64.246803 32.0 71.012497 310.0 76.3489 33.0 87.007599 36.0 89.023102 490.0 101.0233 252.0 113.0233 180.0 119.033699 256.0 131.034607 39.0 141.636703 35.0 160.797699 37.0 161.045303 53.0 179.055099 46.0 196.565994 30.0 207.572296 32.0 275.664215 33.0 350.100403 33.0 425.195709 30.0 479.300598 80.0 641.354614 999.0 687.359985 834.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347896 PEPMASS=457.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347896 SCANS=26357 51.0159 13.0 59.012501 58.0 67.950104 45.0 71.012604 50.0 72.991699 27.0 75.003502 12.0 75.007401 124.0 85.028198 78.0 87.007301 28.0 89.022697 21.0 95.012497 30.0 99.007599 52.0 103.002098 16.0 113.023201 228.0 117.017998 11.0 129.018494 14.0 161.313202 10.0 175.023697 19.0 193.050201 15.0 207.065704 684.0 231.050201 60.0 249.0616 359.0 439.126892 14.0 457.135712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347897 PEPMASS=553.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 378.2616 Da; putative annotation: N/A; putative formula: C19H38O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-NEB24a:scan:8064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347897 SCANS=26358 55.0173 22.0 57.033001 59.0 59.012199 140.0 61.478298 40.0 71.012199 445.0 72.991501 96.0 73.027802 77.0 75.007103 572.0 75.011398 24.0 78.957397 34.0 81.021004 11.0 83.012199 53.0 85.027802 614.0 85.033096 18.0 87.007202 149.0 89.022903 65.0 92.188797 29.0 92.193604 13.0 95.012299 63.0 96.958603 17.0 97.028 33.0 98.085899 12.0 99.007202 223.0 101.022797 198.0 112.014999 23.0 113.014702 30.0 113.022903 856.0 113.031197 19.0 115.002197 45.0 117.017799 38.0 117.166 12.0 125.022797 26.0 126.999496 34.0 129.0177 28.0 131.033295 19.0 143.033096 15.0 145.012497 14.0 157.013107 46.0 159.028503 24.0 161.044495 61.0 172.762405 13.0 173.044006 13.0 175.023499 102.0 214.991806 12.0 348.985901 14.0 377.253815 27.0 379.043915 17.0 405.657013 13.0 493.264801 13.0 553.287109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347898 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 120.1302 Da; putative annotation: N/A; putative formula: C10H16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347898 SCANS=26359 51.5 46.0 54.294102 45.0 59.013 284.0 62.455399 56.0 62.745602 49.0 64.9776 58.0 71.0131 339.0 72.694397 57.0 73.028801 88.0 73.288803 48.0 80.338898 56.0 83.013397 64.0 83.111298 53.0 85.0289 127.0 85.186897 53.0 89.024002 516.0 89.563301 57.0 91.912697 59.0 99.0084 101.0 101.024101 432.0 113.024399 190.0 119.035004 118.0 121.0298 72.0 121.058502 53.0 137.126801 64.0 139.002304 62.0 141.773605 62.0 144.925293 57.0 146.938705 93.0 165.128403 200.0 169.014099 109.0 174.955902 133.0 179.056198 157.0 183.138794 635.0 197.980499 58.0 205.087097 97.0 215.997192 60.0 227.128998 230.0 262.941803 59.0 288.442413 65.0 299.165314 999.0 299.181305 95.0 300.168793 195.0 311.128693 67.0 318.755615 62.0 433.091003 68.0 451.6008 56.0 461.218109 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347899 PEPMASS=823.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 648.3503 Da; putative annotation: N/A; putative formula: C48H44N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347899 SCANS=26360 59.012501 47.0 71.012398 40.0 72.991699 174.0 73.027702 13.0 75.007202 14.0 83.012199 12.0 85.023003 19.0 85.028099 374.0 89.023201 13.0 91.7976 28.0 95.012497 92.0 99.007301 18.0 103.002197 50.0 113.023003 999.0 113.031303 19.0 115.038902 18.0 131.034195 14.0 133.027802 14.0 135.043793 76.0 151.0392 14.0 161.022903 51.0 162.026306 11.0 175.009903 16.0 175.024002 162.0 175.038406 18.0 179.033997 40.0 193.034103 43.0 197.045502 13.0 210.743393 10.0 300.099091 15.0 300.347687 10.0 376.1362 12.0 408.395813 12.0 414.7854 10.0 439.323914 12.0 505.778015 10.0 660.294983 12.0 670.030396 17.0 737.111023 22.0 758.20282 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347900 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 96.9479 Da; putative annotation: N/A; putative formula: C3H-1NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ110:scan:3536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347900 SCANS=26361 61.870399 50.0 62.6502 44.0 62.650799 51.0 62.651402 43.0 70.205803 45.0 70.206497 49.0 70.207199 45.0 73.320099 48.0 73.320801 53.0 73.321602 45.0 79.897903 43.0 79.898697 53.0 79.899597 46.0 103.246597 49.0 103.247902 58.0 103.2491 47.0 110.016296 50.0 110.0177 58.0 110.019096 45.0 118.990097 102.0 118.9916 180.0 118.993202 239.0 118.994797 195.0 118.9963 116.0 118.997902 43.0 144.030502 48.0 144.032593 58.0 144.034607 50.0 161.077194 42.0 161.079697 50.0 161.082108 43.0 162.889099 43.0 162.891602 61.0 162.893997 61.0 162.8965 43.0 162.973694 51.0 162.976196 220.0 162.978699 543.0 162.981201 890.0 162.983704 999.0 162.986206 688.0 162.988693 360.0 162.991196 105.0 206.960999 57.0 206.9646 231.0 206.968094 445.0 206.971695 650.0 206.975296 583.0 206.978897 358.0 206.982407 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347901 PEPMASS=939.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 304.022 Da; putative annotation: N/A; putative formula: C14H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:7108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347901 SCANS=26362 447.054688 16.0 463.086212 59.0 475.123108 23.0 477.138702 28.0 599.06543 33.0 601.081421 19.0 617.076172 83.0 635.08783 28.0 725.09729 12.0 769.087402 999.0 770.090027 126.0 787.097717 286.0 788.100403 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347902 PEPMASS=238.892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 43.9744 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC04_Hilic_neg:scan:5701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347902 SCANS=26363 61.9874 199.0 61.994801 13.0 65.013901 41.0 91.021202 64.0 98.952202 67.0 116.932404 18.0 123.058701 37.0 130.043396 19.0 136.945404 20.0 138.934998 79.0 139.001999 60.0 149.008698 123.0 154.942902 105.0 156.942703 116.0 158.915405 85.0 158.9272 999.0 160.972397 43.0 170.067596 110.0 176.928604 67.0 194.909607 94.0 200.950104 72.0 202.901398 24.0 218.907104 25.0 220.861298 175.0 220.881897 50.0 221.028595 100.0 223.029694 528.0 238.888397 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347903 PEPMASS=741.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.4562 Da; putative annotation: N/A; putative formula: C30H62N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_A_NEG:scan:6364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347903 SCANS=26364 59.013901 459.0 68.645599 49.0 71.013802 229.0 71.277603 43.0 89.0243 485.0 101.024399 268.0 113.024498 133.0 119.035004 253.0 143.035599 40.0 150.049698 43.0 179.056107 123.0 211.207703 82.0 233.042007 42.0 253.216202 44.0 258.213501 52.0 281.249207 56.0 282.249207 58.0 312.255005 388.0 313.257385 334.0 366.490692 46.0 374.698486 40.0 459.16391 40.0 525.476929 77.0 543.486877 70.0 600.373413 46.0 705.533813 999.0 741.511719 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347904 PEPMASS=541.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 366.2444 Da; putative annotation: N/A; putative formula: C11H30N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347904 SCANS=26365 57.034302 163.0 59.013599 222.0 60.362999 107.0 60.3666 79.0 71.013496 295.0 72.992798 160.0 73.029404 87.0 75.008499 999.0 85.029198 674.0 87.008698 109.0 89.0243 101.0 95.013702 160.0 96.960098 165.0 99.0084 78.0 100.933403 104.0 113.0242 939.0 114.027901 138.0 116.928497 126.0 175.024902 125.0 185.258698 70.0 190.650497 75.0 214.325607 73.0 224.062698 319.0 227.038605 91.0 253.323395 79.0 293.181213 155.0 351.164886 145.0 389.179413 92.0 446.907593 83.0 471.116089 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347905 PEPMASS=613.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hyperoside (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347905 SCANS=26366 59.013802 28.0 65.003197 57.0 68.995697 23.0 79.957497 19.0 83.013802 22.0 91.019501 19.0 107.014099 57.0 108.021698 53.0 109.029602 44.0 110.975899 45.0 116.928398 20.0 125.024399 20.0 143.050797 28.0 148.0168 39.0 151.003799 93.0 153.019394 23.0 159.045105 31.0 163.003799 40.0 169.029007 19.0 171.0457 45.0 175.039505 18.0 178.998993 38.0 182.038406 18.0 183.045197 26.0 187.039795 36.0 198.033005 27.0 199.039993 93.0 201.019196 45.0 203.035004 29.0 211.040497 33.0 213.019806 18.0 215.035202 63.0 226.027893 38.0 227.035294 105.0 229.013596 34.0 243.029999 200.0 245.044495 26.0 254.023605 21.0 255.030106 313.0 271.002899 19.0 271.024994 684.0 272.032013 18.0 299.019012 18.0 299.992615 31.0 300.027588 999.0 301.035614 406.0 314.045105 18.0 315.051697 51.0 463.089386 103.0 613.121582 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347906 PEPMASS=356.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 177.9415 Da; putative annotation: N/A; putative formula: C5H-2N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:6165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347906 SCANS=26367 42.998901 47.0 57.034901 40.0 59.0121 818.0 59.446899 40.0 61.986301 188.0 69.037399 47.0 71.010696 141.0 73.033401 47.0 75.005402 717.0 75.2929 40.0 77.2752 40.0 78.713699 40.0 78.955803 275.0 79.955498 40.0 81.034798 40.0 83.012703 40.0 85.029999 94.0 87.008598 47.0 89.023201 355.0 95.010696 40.0 96.967201 235.0 99.012199 47.0 101.022102 141.0 113.022003 94.0 116.933899 40.0 119.032898 141.0 121.032898 40.0 129.020996 235.0 131.030594 47.0 131.434692 40.0 138.965607 47.0 141.015793 94.0 143.033997 40.0 159.030304 188.0 161.046402 47.0 174.977097 47.0 177.0392 94.0 179.053207 94.0 194.940994 94.0 221.068802 94.0 230.988098 409.0 236.942505 94.0 241.013901 47.0 242.939896 47.0 259.028412 235.0 269.016296 47.0 297.041504 47.0 297.242493 141.0 339.111603 47.0 357.102905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347907 PEPMASS=772.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 593.5025 Da; putative annotation: N/A; putative formula: C37H71NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:7628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347907 SCANS=26368 59.0126 755.0 69.334999 220.0 71.012497 394.0 72.991402 36.0 73.466301 34.0 80.730103 72.0 83.012497 50.0 85.028099 67.0 89.023102 260.0 95.012299 59.0 96.231201 31.0 96.781197 57.0 97.642403 35.0 97.875198 36.0 101.023201 186.0 113.022697 123.0 115.919197 86.0 116.919502 45.0 119.033501 149.0 120.489601 37.0 133.032104 37.0 179.054901 76.0 225.222107 77.0 229.563599 37.0 247.427094 39.0 360.969086 38.0 475.340302 44.0 514.102173 39.0 546.48938 310.0 564.501282 120.0 681.026672 37.0 726.552185 999.0 727.555725 51.0 738.7677 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347908 PEPMASS=928.597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 162.0579 Da; putative annotation: N/A; putative formula: C12H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:12265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347908 SCANS=26369 59.013599 24.0 78.958801 82.0 96.969498 11.0 122.001099 35.0 140.011703 80.0 152.995804 94.0 178.287399 10.0 196.038193 55.0 205.196396 20.0 259.243805 86.0 283.265015 744.0 284.268494 11.0 303.233887 999.0 304.237488 16.0 419.258392 43.0 462.302002 21.0 480.311401 51.0 766.54187 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347909 PEPMASS=655.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.2258 Da; putative annotation: N/A; putative formula: C22H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G1:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347909 SCANS=26370 59.013199 348.0 62.590599 16.0 71.013298 220.0 71.804001 22.0 85.029297 40.0 89.0242 489.0 89.029404 29.0 95.821899 21.0 99.044998 137.0 101.0243 258.0 101.029602 18.0 107.086998 60.0 111.806602 16.0 113.024597 140.0 115.057899 22.0 119.035004 171.0 131.035294 28.0 143.034805 23.0 161.046494 21.0 162.601105 18.0 171.1185 52.0 172.807999 17.0 179.056198 51.0 189.128601 999.0 202.757401 18.0 207.139206 42.0 233.118805 124.0 251.129395 66.0 295.154785 441.0 475.217712 108.0 655.284973 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347910 PEPMASS=969.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NAD (delta mass: 307.084 Da; putative annotation: N/A; putative formula: C10H17N3O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_1:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347910 SCANS=26371 78.957199 100.0 96.968201 52.0 128.034302 54.0 134.046204 43.0 143.044495 74.0 158.924606 77.0 160.005707 32.0 174.979706 19.0 177.032898 16.0 179.0448 26.0 192.989594 18.0 210.089203 29.0 211.001999 48.0 254.077393 58.0 272.087494 67.0 272.957886 287.0 288.065704 18.0 306.078491 178.0 307.082306 15.0 328.044006 465.0 329.0495 24.0 346.054199 159.0 408.008209 241.0 409.010803 16.0 426.02359 254.0 427.026703 15.0 442.076599 14.0 540.054321 999.0 541.055481 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347911 PEPMASS=379.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 230.1514 Da; putative annotation: N/A; putative formula: C12H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347911 SCANS=26372 50.115299 87.0 59.012501 999.0 70.453796 108.0 70.4571 235.0 71.012604 497.0 71.015701 86.0 73.028099 141.0 81.242996 86.0 85.028099 199.0 89.022903 346.0 101.022797 366.0 113.023003 142.0 149.043396 111.0 161.416306 104.0 179.054504 174.0 217.107498 174.0 247.117401 347.0 266.956299 109.0 379.106598 130.0 379.159912 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347912 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.034 Da; putative annotation: 2-Keto-L-gulonic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347912 SCANS=26373 44.9977 215.0 55.0177 60.0 57.0331 121.0 59.011299 999.0 61.986599 155.0 67.017403 60.0 71.012199 336.0 72.989304 121.0 83.010498 60.0 85.026497 155.0 87.004997 121.0 89.022202 749.0 95.0056 34.0 96.950996 34.0 99.0056 60.0 101.021103 241.0 107.021896 34.0 111.011497 164.0 113.021004 164.0 119.030296 250.0 124.4039 34.0 128.624405 34.0 129.015198 491.0 129.452896 34.0 131.040802 60.0 141.019699 60.0 143.032806 95.0 147.026901 60.0 149.049805 60.0 157.011597 95.0 159.018402 34.0 161.045197 60.0 166.946304 60.0 174.9888 121.0 179.050003 95.0 188.935303 379.0 191.060303 34.0 195.047607 121.0 228.932297 241.0 230.986801 60.0 246.919403 60.0 270.931396 60.0 272.910492 60.0 274.871185 34.0 294.909912 34.0 295.218903 60.0 309.081299 34.0 311.043793 34.0 355.106995 34.0 355.287109 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347913 PEPMASS=422.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 247.0817 Da; putative annotation: N/A; putative formula: C9H9N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347913 SCANS=26374 54.767502 21.0 59.0131 45.0 71.0131 48.0 75.008202 101.0 85.028999 244.0 87.0084 25.0 95.013496 103.0 96.9599 999.0 99.008598 51.0 103.003899 33.0 109.029297 24.0 111.5662 25.0 113.024399 680.0 129.020203 24.0 152.917999 33.0 175.0242 168.0 178.087402 278.0 188.985992 128.0 217.017593 144.0 238.917496 26.0 302.9487 29.0 324.904297 25.0 354.119293 353.0 376.100494 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347914 PEPMASS=453.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 274.084 Da; putative annotation: N/A; putative formula: C15H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:4009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347914 SCANS=26375 56.725201 32.0 59.012501 999.0 65.0019 219.0 67.017403 51.0 68.843498 29.0 68.996696 83.0 71.012398 534.0 83.012299 101.0 85.028099 101.0 86.565498 31.0 89.023003 409.0 92.996597 104.0 95.012001 56.0 101.023003 365.0 111.007202 86.0 113.022903 131.0 119.033897 232.0 119.048599 436.0 125.023003 253.0 137.058899 79.0 139.002106 110.0 140.179001 35.0 153.017899 412.0 159.408905 31.0 161.043701 32.0 179.053604 54.0 200.3806 30.0 234.150894 34.0 235.959106 32.0 299.112915 287.0 348.201599 36.0 421.109894 50.0 453.139496 792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347915 PEPMASS=491.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 176.0488 Da; putative annotation: N/A; putative formula: C11H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347915 SCANS=26376 71.013802 10.0 93.034599 22.0 101.024399 10.0 108.021698 255.0 109.029503 320.0 117.034698 102.0 119.050301 44.0 121.029602 13.0 123.045197 30.0 125.024498 13.0 132.021698 21.0 133.029602 23.0 134.037399 139.0 135.045197 22.0 137.024506 66.0 145.029495 716.0 145.036194 12.0 145.039703 12.0 149.060806 13.0 151.0401 11.0 152.011505 509.0 153.019394 332.0 160.016693 202.0 161.024506 87.0 163.040207 33.0 167.035004 37.0 175.0401 155.0 179.035004 43.0 187.040207 12.0 193.050598 34.0 202.078796 51.0 239.056198 14.0 281.066803 25.0 315.072296 83.0 323.077393 20.0 423.165985 38.0 445.114014 259.0 445.150696 118.0 491.119598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347916 PEPMASS=931.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 752.5467 Da; putative annotation: N/A; putative formula: C53H72N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347916 SCANS=26377 54.844002 12.0 59.014 999.0 61.988602 11.0 68.480301 12.0 71.014 474.0 71.469101 11.0 72.055099 14.0 78.9515 10.0 81.111504 11.0 81.636703 11.0 83.014397 14.0 85.029701 88.0 86.480301 11.0 87.009102 26.0 88.9701 12.0 89.024597 626.0 95.014099 39.0 95.7882 12.0 96.038597 12.0 101.024696 384.0 113.024696 258.0 119.035301 324.0 119.251099 10.0 127.001701 17.0 130.614197 11.0 131.0354 26.0 141.017197 53.0 143.035599 38.0 144.793198 12.0 149.046402 29.0 149.466797 12.0 161.046005 32.0 179.056595 124.0 241.218002 12.0 253.218506 13.0 255.233994 80.0 263.535492 12.0 281.249512 159.0 284.856293 11.0 392.573486 12.0 447.213806 12.0 491.05069 11.0 572.314514 11.0 608.906616 13.0 751.538574 99.0 754.43457 13.0 783.556091 12.0 826.677429 14.0 931.602173 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347917 PEPMASS=498.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 157.0525 Da; putative annotation: N/A; putative formula: C10H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347917 SCANS=26378 52.443802 84.0 52.724201 86.0 59.0126 768.0 65.599998 84.0 71.012604 551.0 73.303596 74.0 73.4561 78.0 77.199997 94.0 77.596199 103.0 83.141602 80.0 84.1511 76.0 85.028297 129.0 87.0075 190.0 89.023102 387.0 99.0075 151.0 101.023102 311.0 101.994499 290.0 113.022903 198.0 115.002502 192.0 116.049202 999.0 119.0336 99.0 130.065002 242.0 133.398102 76.0 140.049301 180.0 142.065002 213.0 156.044006 93.0 157.0522 92.0 158.059906 249.0 166.422195 103.0 168.044693 100.0 170.059906 166.0 171.5103 83.0 182.059998 208.0 185.047394 142.0 185.719894 96.0 186.054901 818.0 188.070099 196.0 204.065796 125.0 206.103104 81.0 221.065399 104.0 222.548798 88.0 222.920807 100.0 225.858093 81.0 226.049896 367.0 252.435394 79.0 288.275696 82.0 293.932495 91.0 423.179901 94.0 448.123688 115.0 478.594299 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347918 PEPMASS=1035.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381154-01_C27H35ClN2O6_6-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}norleucine (delta mass: 518.221 Da; putative annotation: N/A; putative formula: C20H38O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A7_RA7_01_8257:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347918 SCANS=26379 112.9841 382.0 127.064903 44.0 144.043396 30.0 165.477295 20.0 199.087601 29.0 206.098801 20.0 208.019699 55.0 236.149994 35.0 241.092102 27.0 266.082214 17.0 269.093994 34.0 283.153992 25.0 284.04541 19.0 289.952789 19.0 292.131012 89.0 295.136902 30.0 299.073395 43.0 310.141205 90.0 325.811188 36.0 326.138092 26.0 326.403412 16.0 328.112305 999.0 329.114594 79.0 330.109894 17.0 331.254089 18.0 346.115601 34.0 348.115601 36.0 388.132812 364.0 389.13501 34.0 390.134003 49.0 392.17041 19.0 421.218201 31.0 457.191406 308.0 495.330688 18.0 505.221893 16.0 515.158508 20.0 517.210999 171.0 518.216125 67.0 519.210693 20.0 648.172791 14.0 649.344604 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347919 PEPMASS=400.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 59.0288 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:8636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347919 SCANS=26380 59.012402 614.0 59.047501 25.0 71.012398 173.0 71.3134 26.0 72.9916 58.0 78.957703 50.0 80.845497 30.0 85.027496 31.0 89.022903 261.0 89.716499 27.0 101.022697 132.0 107.685097 36.0 113.022598 120.0 119.032997 129.0 124.0056 704.0 141.014893 99.0 149.984695 861.0 154.988098 339.0 179.054092 83.0 194.980804 42.0 221.153 116.0 221.791901 46.0 235.975098 71.0 236.968597 100.0 236.991806 277.0 341.105499 158.0 400.138397 999.0 400.193207 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347920 PEPMASS=760.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 581.5032 Da; putative annotation: N/A; putative formula: C36H63N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Nov_m3:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347920 SCANS=26381 57.029598 19.0 58.000999 38.0 59.008701 999.0 60.012001 19.0 71.008499 584.0 72.011703 17.0 72.988098 49.0 73.024498 19.0 78.954903 75.0 83.010002 28.0 85.026199 91.0 87.006203 25.0 89.021599 393.0 95.012398 48.0 101.023499 313.0 113.023499 166.0 119.033997 172.0 131.034302 19.0 143.034393 52.0 161.044998 41.0 179.055603 103.0 225.222107 153.0 226.225998 16.0 239.237396 49.0 253.217697 51.0 255.232101 37.0 271.227814 54.0 278.249115 10.0 280.264496 85.0 281.246796 17.0 283.265106 21.0 296.259705 56.0 534.48877 207.0 535.492188 69.0 552.50177 78.0 553.50531 29.0 714.553894 532.0 715.5578 230.0 716.561829 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347921 PEPMASS=402.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 61.3611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347921 SCANS=26382 59.012402 93.0 65.762901 13.0 71.012398 48.0 72.015602 11.0 89.022903 170.0 90.026299 46.0 101.023003 43.0 102.026199 20.0 113.022797 38.0 114.026604 18.0 119.033501 89.0 120.036903 33.0 131.033401 11.0 143.033997 29.0 144.037094 22.0 161.0448 43.0 162.047806 29.0 179.055695 190.0 180.058594 155.0 341.108185 183.0 342.111298 999.0 343.112488 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347922 PEPMASS=342.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.284 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347922 SCANS=26383 41.001598 85.0 43.0182 75.0 44.997299 158.0 55.0173 25.0 57.0327 25.0 58.002602 25.0 59.0131 788.0 60.016998 245.0 69.032501 44.0 70.0392 25.0 71.014099 791.0 72.0159 350.0 73.029602 999.0 74.032303 309.0 79.018097 31.0 80.020699 31.0 81.032097 93.0 82.035896 42.0 83.012497 153.0 84.015602 104.0 85.027199 113.0 86.030602 31.0 87.0084 100.0 88.0075 25.0 89.023003 984.0 90.026901 343.0 95.013199 64.0 96.0186 25.0 97.027901 414.0 98.029999 350.0 101.0233 730.0 102.028702 389.0 113.024803 324.0 114.026497 125.0 115.040298 100.0 116.041801 67.0 119.0326 162.0 120.037498 101.0 125.026299 37.0 126.027702 37.0 131.031998 75.0 132.036102 76.0 143.037094 31.0 144.035507 50.0 161.044296 82.0 162.053497 57.0 179.054794 31.0 180.064102 25.0 221.070496 25.0 222.068405 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347923 PEPMASS=386.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 188.105 Da; putative annotation: N/A; putative formula: C9H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:1:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347923 SCANS=26384 81.034897 46.0 82.030296 271.0 84.009499 16.0 84.045898 37.0 85.029999 42.0 92.051399 46.0 94.030602 111.0 98.062103 26.0 107.0392 31.0 108.0466 895.0 109.030602 25.0 110.026001 30.0 110.0625 29.0 112.041603 233.0 124.040802 77.0 125.0979 41.0 126.056702 49.0 136.040405 999.0 187.095795 101.0 198.039398 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347924 PEPMASS=727.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 548.1897 Da; putative annotation: N/A; putative formula: C22H29N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347924 SCANS=26385 55.017601 14.0 57.033199 14.0 58.0047 15.0 59.012501 999.0 67.017601 23.0 68.996803 288.0 69.033203 223.0 71.012497 485.0 72.991798 22.0 73.028099 217.0 83.012398 78.0 85.028099 118.0 87.007599 13.0 89.023003 181.0 93.033203 55.0 95.012497 58.0 95.049103 13.0 96.780403 17.0 99.0075 55.0 101.016098 11.0 101.023003 382.0 113.022903 190.0 119.034401 83.0 119.048698 430.0 121.028 175.0 123.043602 28.0 125.023201 14.0 127.038696 20.0 131.033905 17.0 137.059296 35.0 143.0336 37.0 147.0439 19.0 149.022995 31.0 149.044296 22.0 153.054596 25.0 161.044601 57.0 163.0383 22.0 177.054993 13.0 179.055298 37.0 179.070801 24.0 181.050095 29.0 191.034607 17.0 205.050201 28.0 223.060394 585.0 281.102814 504.0 299.113312 397.0 341.123901 255.0 453.142303 31.0 463.1633 15.0 495.150085 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347925 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 206.0943 Da; putative annotation: N/A; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347925 SCANS=26386 50.074902 17.0 59.013199 17.0 59.913601 16.0 60.438999 15.0 62.3871 18.0 71.013298 34.0 72.146896 18.0 79.741699 15.0 89.024101 21.0 111.900902 18.0 113.024597 21.0 116.354103 18.0 123.008698 72.0 124.016098 19.0 125.024399 214.0 126.027702 21.0 133.578506 18.0 139.003799 23.0 151.003601 51.0 168.006393 69.0 169.006805 20.0 169.014206 999.0 169.021606 29.0 170.017197 81.0 179.034302 20.0 205.087494 29.0 211.024704 379.0 212.028305 41.0 222.007706 20.0 223.126007 18.0 230.805206 16.0 241.035797 29.0 271.045593 444.0 271.249786 18.0 272.048889 50.0 295.046692 46.0 295.34491 16.0 296.447205 18.0 300.999115 24.0 313.056488 232.0 314.059814 56.0 319.637085 21.0 327.123291 21.0 403.443298 18.0 415.292114 20.0 458.417999 20.0 465.066711 104.0 466.069214 33.0 678.798584 20.0 689.170288 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347926 PEPMASS=862.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 683.501 Da; putative annotation: N/A; putative formula: C37H70N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:13650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347926 SCANS=26387 59.013599 999.0 60.0172 53.0 71.013496 435.0 72.016998 72.0 73.029297 68.0 75.9011 44.0 78.958801 263.0 83.013397 47.0 85.029404 116.0 89.024101 774.0 90.027702 87.0 91.522903 58.0 92.691902 49.0 101.024101 437.0 113.0243 201.0 119.034698 229.0 131.035095 92.0 143.035294 91.0 152.995605 151.0 155.793396 59.0 161.045105 97.0 178.278198 118.0 179.055893 111.0 223.000702 76.0 241.011993 353.0 242.016403 52.0 272.040405 53.0 279.233887 314.0 280.236511 221.0 280.2677 65.0 281.267609 64.0 283.264587 516.0 284.268188 300.0 323.794495 52.0 338.41391 48.0 409.266113 58.0 419.257294 60.0 540.823975 48.0 862.564697 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347927 PEPMASS=714.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 535.3566 Da; putative annotation: N/A; putative formula: C36H45N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:6665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347927 SCANS=26388 59.014099 999.0 59.017799 33.0 60.169399 39.0 71.014198 535.0 75.394997 31.0 85.029999 74.0 89.018898 19.0 89.024696 798.0 95.014297 36.0 101.024902 480.0 113.024803 280.0 119.0354 392.0 131.035202 44.0 143.035995 43.0 149.394806 30.0 152.278305 31.0 179.057297 87.0 179.108704 61.0 205.087708 98.0 223.098206 76.0 225.222794 155.0 271.230804 41.0 280.265503 116.0 296.259705 60.0 313.218994 45.0 314.2211 50.0 337.187012 38.0 339.199707 141.0 340.202087 196.0 355.193909 57.0 357.210205 184.0 358.210114 182.0 368.056305 36.0 490.309509 93.0 534.490112 609.0 552.501892 366.0 626.445007 40.0 652.41748 161.0 670.425781 107.0 696.405396 182.0 714.404785 83.0 714.558472 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347928 PEPMASS=435.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 130.1898 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC31:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347928 SCANS=26389 51.3867 50.0 51.577702 56.0 52.287601 50.0 52.290298 54.0 53.5686 46.0 54.0089 53.0 58.594101 57.0 59.2229 64.0 75.835503 59.0 85.343201 59.0 91.907097 242.0 102.087402 64.0 141.159302 80.0 159.858307 85.0 162.838593 437.0 174.9552 87.0 304.914398 96.0 397.124786 251.0 398.129608 128.0 399.121613 999.0 400.127502 100.0 434.933594 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347929 PEPMASS=1374.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:0 (delta mass: 684.2142 Da; putative annotation: N/A; putative formula: C37H36N2O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2go_neg:scan:11299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347929 SCANS=26390 140.009598 17.0 196.0354 10.0 255.229904 999.0 434.262787 16.0 452.272888 48.0 690.500183 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347930 PEPMASS=402.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 61.4011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000787:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347930 SCANS=26391 59.012501 126.0 60.0158 14.0 71.012398 56.0 72.0158 11.0 87.007401 10.0 89.022903 164.0 90.026398 45.0 101.023102 46.0 102.026398 17.0 113.0233 41.0 114.026604 19.0 119.0336 79.0 120.036903 30.0 131.033707 16.0 143.033997 27.0 144.037201 25.0 149.044495 11.0 161.044907 41.0 162.047897 31.0 179.055695 195.0 180.058701 150.0 280.227203 16.0 310.238495 11.0 341.108307 182.0 342.111389 999.0 343.112793 47.0 402.176392 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347931 PEPMASS=283.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00127 Harmine (delta mass: 71.9726 Da; putative annotation: N/A; putative formula: C2HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347931 SCANS=26392 60.729198 29.0 66.065903 40.0 66.150398 41.0 73.734398 38.0 74.153397 41.0 74.435799 60.0 82.297302 29.0 97.967903 35.0 99.566902 43.0 115.144501 32.0 123.330101 55.0 129.625305 59.0 131.316101 49.0 132.646301 29.0 154.681198 40.0 160.9897 57.0 163.050797 32.0 172.759796 72.0 178.930496 29.0 180.794907 43.0 184.044495 60.0 191.419693 57.0 192.521194 38.0 196.078293 52.0 197.125198 62.0 210.067703 93.0 211.024902 63.0 211.081894 63.0 211.173401 57.0 212.074707 49.0 215.077896 53.0 221.097107 87.0 223.060303 38.0 224.059494 47.0 226.501495 57.0 231.955704 75.0 240.041 124.0 241.0634 65.0 254.059601 130.0 268.034302 999.0 269.043396 146.0 270.037415 81.0 283.06189 287.0 283.264313 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347932 PEPMASS=413.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 238.0163 Da; putative annotation: N/A; putative formula: C8H6N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347932 SCANS=26393 53.597198 44.0 57.033001 114.0 59.012501 262.0 71.012398 524.0 71.075897 43.0 72.9916 421.0 73.027901 200.0 83.363602 40.0 85.027901 743.0 87.007401 67.0 89.022903 141.0 91.474098 40.0 95.012199 146.0 98.690697 47.0 99.007202 54.0 100.767502 40.0 101.023003 46.0 109.029099 42.0 113.023003 999.0 115.002403 115.0 118.964699 606.0 129.018204 49.0 133.012894 136.0 137.462402 36.0 144.981201 56.0 146.960007 261.0 151.039001 146.0 156.980103 62.0 168.981201 340.0 170.960205 115.0 174.955307 106.0 174.991592 71.0 175.024094 118.0 184.977005 55.0 196.975998 342.0 200.9711 109.0 230.996399 223.0 258.977112 124.0 287.464508 45.0 315.087097 52.0 367.033997 175.0 395.042999 61.0 413.144714 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347933 PEPMASS=593.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 444.2145 Da; putative annotation: Aceroside VII; putative formula: C25H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F8:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347933 SCANS=26394 59.0131 394.0 71.013298 429.0 73.028702 86.0 80.369797 37.0 81.0345 46.0 85.028801 64.0 89.024002 999.0 89.414001 36.0 97.029198 60.0 99.008598 130.0 101.0243 84.0 113.024498 116.0 125.0243 381.0 131.035202 122.0 149.045395 81.0 191.057693 50.0 219.506897 55.0 228.190994 49.0 233.067093 317.0 293.085785 223.0 299.1651 382.0 451.126099 48.0 493.921997 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347934 PEPMASS=811.681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 632.6247 Da; putative annotation: N/A; putative formula: C46H80) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347934 SCANS=26395 59.012699 999.0 60.016102 110.0 61.016998 90.0 71.012802 563.0 72.016098 96.0 72.992203 11.0 73.017097 37.0 73.028397 28.0 83.012901 24.0 85.028397 51.0 87.007896 30.0 89.023499 759.0 90.026802 137.0 91.027603 102.0 95.0131 32.0 101.023598 534.0 102.027 133.0 103.027603 57.0 113.023697 244.0 114.0271 69.0 115.028503 22.0 119.034401 154.0 120.037399 50.0 121.038902 30.0 131.034698 27.0 143.034805 24.0 149.045502 12.0 152.996201 11.0 161.045303 34.0 179.056503 10.0 183.029694 38.0 283.264801 25.0 366.346588 12.0 367.349915 21.0 390.373505 12.0 391.376801 24.0 392.377594 18.0 647.614929 10.0 648.619507 21.0 649.627014 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347935 PEPMASS=541.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-apioside (delta mass: 119.9528 Da; putative annotation: N/A; putative formula: C3H4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096858_n:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347935 SCANS=26396 52.9991 45.0 53.889801 43.0 54.278 44.0 56.016701 56.0 63.357601 51.0 95.057999 50.0 96.968102 89.0 99.751404 58.0 104.665199 64.0 121.981598 54.0 125.022797 78.0 137.022995 142.0 151.038895 70.0 179.0336 64.0 179.096497 55.0 216.346497 66.0 229.670395 66.0 245.082397 150.0 289.071991 999.0 331.115295 64.0 421.113098 97.0 447.000793 64.0 494.073303 58.0 523.659424 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347936 PEPMASS=692.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 351.1539 Da; putative annotation: N/A; putative formula: C15H29NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347936 SCANS=26397 71.013496 41.0 73.015404 42.0 73.029404 118.0 84.3097 45.0 88.106201 40.0 88.961304 38.0 89.0242 113.0 97.029503 85.0 98.816399 40.0 101.024399 253.0 107.400299 44.0 113.0242 49.0 119.034698 90.0 143.035004 134.0 145.098206 98.0 161.045593 999.0 166.580002 39.0 179.056107 360.0 188.104202 185.0 221.066498 119.0 263.077911 92.0 281.088715 95.0 297.076996 54.0 341.109406 161.0 383.117798 226.0 425.131714 82.0 572.218506 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347937 PEPMASS=256.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 146.1051 Da; putative annotation: N/A; putative formula: C6H14N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_10_EMR_04_N-16_PP_Hilic_neg-EMR_04_N-16_PP:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347937 SCANS=26398 78.958801 54.0 80.973396 36.0 82.0271 60.0 84.046204 19.0 110.029099 11.0 127.047997 28.0 127.055397 34.0 131.081696 203.0 145.096893 67.0 156.109299 25.0 156.117004 69.0 160.076904 38.0 174.089203 60.0 210.120605 29.0 212.076599 44.0 212.140305 999.0 256.082001 121.0 256.129791 976.0 256.231689 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347938 PEPMASS=817.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.6042 Da; putative annotation: N/A; putative formula: C34H74N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_B2_NEG:scan:7063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347938 SCANS=26399 59.013802 999.0 71.013901 541.0 75.840401 154.0 77.667 166.0 78.958504 218.0 89.0242 999.0 94.840302 166.0 101.024399 371.0 113.024696 456.0 116.929001 243.0 119.034897 643.0 120.950996 146.0 129.867996 150.0 135.578705 145.0 175.976501 156.0 179.056793 187.0 227.284607 155.0 253.216797 626.0 282.251495 153.0 323.332611 190.0 324.335999 255.0 401.118286 243.0 424.380005 525.0 425.3815 583.0 464.635193 157.0 726.35553 233.0 817.401978 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347939 PEPMASS=690.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 511.4603 Da; putative annotation: N/A; putative formula: C31H61NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347939 SCANS=26400 59.009998 34.0 59.0107 19.0 59.013802 999.0 71.013802 490.0 72.045403 61.0 78.959099 39.0 89.024399 857.0 101.024399 524.0 113.0242 255.0 116.106598 33.0 119.035004 401.0 131.034897 49.0 143.0345 40.0 161.046005 47.0 179.056503 67.0 197.191406 249.0 225.186203 31.0 227.201904 227.0 228.205704 90.0 243.196899 150.0 251.202393 83.0 252.204498 44.0 253.217407 61.0 254.2211 48.0 255.2276 36.0 268.227295 53.0 286.237488 63.0 298.238586 928.0 310.125885 30.0 510.454803 64.0 528.463928 118.0 690.531128 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347940 PEPMASS=822.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 36:3 (delta mass: 81.9982 Da; putative annotation: N/A; putative formula: C3H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:13475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347940 SCANS=26401 59.012402 23.0 78.957497 46.0 140.009903 54.0 196.036194 30.0 255.2314 62.0 256.234802 43.0 257.238098 11.0 279.230804 999.0 280.234192 30.0 281.24649 410.0 282.249207 15.0 283.263 27.0 284.265594 20.0 478.291412 19.0 740.51947 140.0 741.523315 13.0 748.577515 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347941 PEPMASS=816.572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 637.5163 Da; putative annotation: N/A; putative formula: C40H67N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:12407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347941 SCANS=26402 58.004501 16.0 59.012402 917.0 59.019798 22.0 71.012299 377.0 72.0439 19.0 78.957497 109.0 83.012199 17.0 85.027901 44.0 87.007103 20.0 89.022797 599.0 95.012199 27.0 101.022697 338.0 113.022697 194.0 119.033203 292.0 131.033096 26.0 140.009705 14.0 141.014893 11.0 143.033295 57.0 149.043701 12.0 152.994095 79.0 161.043594 44.0 168.041794 47.0 179.054199 106.0 220.011795 21.0 224.066803 29.0 229.193893 15.0 253.215698 246.0 255.231201 354.0 269.246887 12.0 279.230713 999.0 280.233612 17.0 281.246613 386.0 282.249603 15.0 283.236389 65.0 303.230804 101.0 309.314087 116.0 311.293915 17.0 327.231415 194.0 337.311615 14.0 355.321014 60.0 380.354309 14.0 410.360687 350.0 411.361603 15.0 636.589478 14.0 654.595886 20.0 742.534485 117.0 743.533386 13.0 766.52832 20.0 816.509521 17.0 816.646912 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347942 PEPMASS=343.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.3263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:5304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347942 SCANS=26403 43.0173 139.0 44.996399 131.0 46.002201 22.0 47.000801 33.0 55.0205 22.0 58.002701 22.0 59.0131 620.0 60.015999 44.0 61.017399 172.0 69.034897 55.0 71.014099 590.0 72.015999 44.0 73.028503 999.0 74.032402 82.0 75.032097 68.0 81.035896 68.0 83.010002 133.0 84.019501 33.0 85.026001 100.0 87.005798 135.0 89.023102 679.0 90.028297 55.0 91.025803 170.0 95.010597 44.0 97.028 533.0 98.030098 88.0 99.033096 121.0 101.021896 589.0 102.027298 125.0 103.027702 276.0 113.020401 140.0 114.025101 33.0 115.028297 107.0 117.047798 33.0 119.0327 147.0 120.0392 44.0 121.039001 44.0 125.024803 64.0 126.029404 33.0 127.026901 33.0 131.033707 55.0 133.045807 33.0 143.035507 44.0 145.034195 55.0 161.046204 101.0 162.050095 33.0 163.048096 44.0 221.064407 44.0 223.079102 44.0 283.263 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347943 PEPMASS=342.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.2159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:5009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347943 SCANS=26404 41.004299 36.0 43.0182 100.0 44.996399 195.0 55.019402 40.0 57.034801 15.0 59.0131 749.0 60.0149 211.0 69.033699 45.0 70.035698 27.0 71.012901 746.0 72.015999 321.0 73.028503 999.0 74.033501 258.0 79.020599 20.0 80.020699 20.0 81.034698 95.0 82.035896 49.0 83.012604 184.0 84.015602 82.0 85.0299 67.0 86.031998 20.0 87.007103 66.0 88.011497 25.0 89.023003 882.0 90.029701 226.0 95.013298 32.0 96.017303 25.0 97.028 384.0 98.034203 346.0 101.023399 734.0 102.025902 326.0 113.021896 215.0 114.026703 259.0 115.038902 66.0 116.043404 79.0 119.034302 163.0 120.036102 70.0 125.026398 45.0 126.027802 58.0 131.036896 71.0 132.042694 42.0 143.037201 51.0 144.044098 25.0 150.047699 32.0 161.048096 53.0 162.048401 98.0 179.051193 25.0 180.0681 20.0 221.068695 72.0 222.0728 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347944 PEPMASS=293.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 128.9797 Da; putative annotation: N/A; putative formula: C4H4NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347944 SCANS=26405 85.029503 23.0 92.025497 11.0 119.035202 109.0 124.991302 16.0 127.051498 21.0 128.035507 89.0 135.031006 999.0 136.028595 12.0 136.0345 47.0 164.071793 58.0 175.113297 41.0 193.160599 11.0 221.1539 28.0 236.106003 37.0 275.102905 12.0 292.191315 54.0 293.194092 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347945 PEPMASS=499.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 292.0944 Da; putative annotation: N/A; putative formula: C15H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347945 SCANS=26406 50.584599 40.0 87.007599 76.0 93.033203 306.0 135.0439 505.0 137.023407 999.0 145.904495 51.0 158.977203 48.0 163.0392 80.0 164.572098 53.0 179.034103 448.0 207.029007 107.0 219.619003 205.0 219.645294 101.0 307.623199 50.0 499.194305 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347946 PEPMASS=457.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 308.1283 Da; putative annotation: N/A; putative formula: C17H26O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347946 SCANS=26407 53.133701 33.0 54.0219 39.0 59.014099 999.0 59.351799 39.0 59.448502 39.0 71.014099 375.0 73.0299 77.0 85.0298 47.0 89.024803 695.0 97.029999 79.0 97.222702 34.0 99.009598 92.0 101.025299 137.0 112.777702 41.0 113.0252 67.0 115.041 72.0 116.929604 94.0 125.025002 223.0 125.873398 37.0 131.036102 56.0 146.435303 32.0 148.054001 131.0 149.046204 68.0 161.046494 36.0 163.077896 195.0 191.057693 43.0 207.103607 320.0 225.524307 39.0 233.067993 213.0 235.134399 88.0 259.134399 93.0 277.145691 338.0 286.895386 58.0 293.088409 81.0 295.156403 149.0 396.728607 39.0 457.041412 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347947 PEPMASS=727.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 548.4087 Da; putative annotation: N/A; putative formula: C34H60OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:PDA_1mgmL_neg:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347947 SCANS=26408 58.0051 17.0 59.012798 999.0 71.012802 345.0 71.017197 18.0 72.992104 18.0 73.028397 31.0 83.012703 23.0 85.028503 77.0 87.007401 19.0 89.023399 652.0 89.028198 14.0 95.012604 16.0 101.023399 515.0 113.023499 178.0 119.033997 531.0 119.043999 17.0 131.033997 30.0 143.033905 45.0 149.044907 15.0 161.044693 42.0 179.055496 163.0 219.870102 18.0 219.895004 22.0 621.435425 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347948 PEPMASS=435.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 130.1894 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC59:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347948 SCANS=26409 53.383801 121.0 91.907097 176.0 99.805702 126.0 121.163498 106.0 121.314499 133.0 127.869003 183.0 134.892899 116.0 153.899399 126.0 162.838898 558.0 173.232407 102.0 195.010803 117.0 206.236206 153.0 231.670898 109.0 304.916504 135.0 397.125214 630.0 398.126709 128.0 399.121613 999.0 400.121613 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347949 PEPMASS=332.922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 73.8996 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C1:scan:118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347949 SCANS=26410 57.330898 11.0 67.613503 11.0 78.959 999.0 92.927902 739.0 94.925003 420.0 96.922203 105.0 96.969597 661.0 106.321098 11.0 110.985199 158.0 112.985397 28.0 119.896202 11.0 124.007202 53.0 136.917694 71.0 138.921097 12.0 138.980194 17.0 145.062103 54.0 152.996201 100.0 154.927994 165.0 201.554993 11.0 201.6082 12.0 241.012497 103.0 259.023193 87.0 259.046509 12.0 260.891815 19.0 273.038086 246.0 278.859009 104.0 290.67041 11.0 296.869507 13.0 298.781006 12.0 322.901794 13.0 333.059814 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347950 PEPMASS=203.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 70.0413 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347950 SCANS=26411 57.034199 107.0 59.0135 999.0 60.017101 13.0 60.02 19.0 69.034401 18.0 71.013702 171.0 71.050301 39.0 72.993103 14.0 73.029404 60.0 79.957397 97.0 80.965302 53.0 81.034798 19.0 83.0504 16.0 85.029602 213.0 87.009003 17.0 87.045303 106.0 87.056503 20.0 96.960602 49.0 97.029999 41.0 97.066299 126.0 99.0457 57.0 99.926201 14.0 101.024803 16.0 101.061096 43.0 114.056198 27.0 115.040001 31.0 115.058899 14.0 115.076302 121.0 121.029297 45.0 123.044899 153.0 123.081299 45.0 125.0242 13.0 125.060402 172.0 130.087097 57.0 131.090393 17.0 141.055496 48.0 141.091797 19.0 145.050507 15.0 157.134201 45.0 158.137604 32.0 158.950302 118.0 159.140701 17.0 160.144501 61.0 185.044998 48.0 185.081604 14.0 187.978394 13.0 201.981094 103.0 202.127899 15.0 203.000504 19.0 203.091904 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347951 PEPMASS=423.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 112.05 Da; putative annotation: N/A; putative formula: C2H4N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347951 SCANS=26412 71.013199 21.0 81.034203 134.0 83.049896 999.0 85.029099 13.0 93.034401 107.0 107.050301 15.0 109.029503 162.0 111.045197 81.0 117.034599 36.0 119.050201 11.0 121.029503 369.0 123.045197 636.0 137.024399 260.0 138.027405 16.0 145.029495 112.0 155.035004 362.0 161.045105 13.0 423.129608 146.0 423.171112 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347952 PEPMASS=1087.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 544.1499 Da; putative annotation: N/A; putative formula: C31H32N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347952 SCANS=26413 93.032997 21.0 111.048897 10.0 117.0326 12.0 134.036407 256.0 137.023804 303.0 138.024704 14.0 149.057007 30.0 155.0336 110.0 173.044693 999.0 174.047699 41.0 175.038498 60.0 178.028397 16.0 191.052307 40.0 193.049896 565.0 194.052002 29.0 349.092804 220.0 350.098602 17.0 367.1026 671.0 368.109802 81.0 543.151611 156.0 544.155823 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347953 PEPMASS=667.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 308.0893 Da; putative annotation: N/A; putative formula: C15H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347953 SCANS=26414 72.991699 56.0 117.033501 12.0 119.048897 23.0 123.0438 21.0 133.028198 51.0 135.0439 189.0 145.028305 116.0 160.015396 13.0 161.0233 999.0 162.026703 32.0 163.038895 43.0 179.033997 150.0 197.044693 93.0 307.082214 61.0 323.076813 25.0 359.075897 11.0 469.113007 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347954 PEPMASS=943.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 764.5466 Da; putative annotation: N/A; putative formula: C46H68N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347954 SCANS=26415 51.0797 27.0 55.9202 29.0 59.014 999.0 64.961197 28.0 68.2743 27.0 71.014 591.0 80.318398 26.0 81.292702 31.0 85.0298 61.0 86.278099 30.0 89.024597 708.0 95.014297 49.0 101.024696 429.0 113.024696 304.0 113.028603 31.0 115.474197 26.0 119.035301 384.0 127.001602 40.0 131.035797 63.0 140.936905 25.0 141.017395 72.0 143.035599 41.0 146.375702 28.0 149.046295 27.0 161.045807 64.0 179.056793 131.0 227.425995 30.0 239.272995 28.0 253.218201 90.0 281.249786 38.0 295.265015 176.0 346.367493 28.0 405.298798 28.0 586.822327 29.0 755.047913 30.0 763.538818 119.0 902.834778 30.0 943.59967 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347955 PEPMASS=529.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 366.2771 Da; putative annotation: N/A; putative formula: C22H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347955 SCANS=26416 51.1735 50.0 51.556301 48.0 55.6493 50.0 59.012901 999.0 65.608704 59.0 65.745499 50.0 71.013 83.0 71.219498 57.0 72.992401 117.0 73.028702 121.0 76.8564 54.0 85.028999 135.0 89.023903 163.0 103.039803 153.0 119.035202 81.0 123.627098 58.0 163.061493 102.0 169.123398 875.0 195.138397 72.0 294.144012 78.0 333.191406 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347956 PEPMASS=371.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0058 Da; putative annotation: N/A; putative formula: C10H5FOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347956 SCANS=26417 59.012798 513.0 59.4939 24.0 59.736401 24.0 62.724201 24.0 63.016602 25.0 71.012802 304.0 74.472 24.0 78.367203 25.0 85.028397 708.0 89.023399 557.0 95.012703 29.0 101.0233 288.0 106.067299 30.0 113.0233 226.0 119.033897 305.0 129.482407 29.0 133.012695 28.0 143.034103 40.0 147.029297 35.0 161.045197 29.0 163.039307 95.0 165.971603 28.0 179.055298 97.0 191.018799 322.0 191.070602 363.0 197.439499 33.0 201.108398 29.0 206.042496 41.0 209.029495 999.0 213.123505 73.0 214.127396 104.0 217.252502 76.0 268.951111 33.0 303.496796 38.0 371.13501 37.0 371.193115 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347957 PEPMASS=298.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 119.0659 Da; putative annotation: N/A; putative formula: C3H9N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:4362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347957 SCANS=26418 54.264 10.0 58.005402 13.0 59.013199 157.0 60.016399 36.0 71.013397 221.0 71.4076 11.0 72.016701 88.0 72.992699 25.0 73.028801 30.0 85.029198 44.0 86.032501 20.0 87.008499 20.0 87.372299 12.0 89.024101 392.0 90.027496 128.0 97.029198 11.0 101.0243 191.0 102.027802 108.0 113.0243 114.0 114.027702 103.0 118.059303 16.0 119.035004 206.0 120.038399 105.0 131.034607 16.0 132.0383 16.0 135.066299 105.0 136.069199 92.0 143.034698 22.0 144.037994 26.0 145.985001 12.0 146.1306 11.0 150.049103 15.0 161.045502 86.0 162.049103 101.0 178.432404 11.0 178.538803 11.0 179.055893 65.0 180.059296 63.0 212.283203 15.0 298.122406 999.0 298.151215 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347958 PEPMASS=264.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ergothioneine (delta mass: 35.9752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347958 SCANS=26419 59.012402 269.0 71.012299 48.0 72.991501 80.0 75.007103 30.0 78.957603 263.0 79.955704 47.0 80.9636 123.0 88.039101 26.0 90.9842 68.0 96.958504 35.0 96.967796 128.0 98.005402 348.0 100.038597 28.0 101.022697 29.0 103.0019 63.0 103.918503 47.0 112.038399 133.0 115.001801 30.0 116.069801 181.0 116.926903 343.0 117.017799 33.0 124.0056 703.0 124.9897 42.0 125.016403 999.0 126.001297 73.0 126.018097 71.0 128.033203 60.0 132.028 53.0 144.028503 47.0 144.064499 50.0 145.0121 50.0 145.060196 153.0 148.005096 54.0 150.020996 68.0 166.0159 277.0 169.005997 255.0 170.072906 43.0 186.038803 35.0 214.063202 37.0 221.023499 59.0 222.640503 37.0 228.079605 104.0 230.029694 46.0 245.821793 56.0 245.887207 43.0 263.831085 32.0 264.016113 33.0 264.069305 85.0 264.102905 31.0 264.158905 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347959 PEPMASS=551.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100731 Xanthosine|Xanthine Riboside|9-beta-D-Ribofuranosylxanthine (delta mass: 268.0816 Da; putative annotation: N/A; putative formula: C11H16N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:3221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347959 SCANS=26420 65.998199 18.0 78.957901 19.0 78.958298 57.0 78.958603 99.0 78.9589 129.0 78.959297 99.0 78.959602 57.0 78.9599 17.0 92.025101 20.0 92.025497 20.0 108.017899 22.0 108.018501 70.0 108.018997 232.0 108.019501 446.0 108.020103 658.0 108.020599 608.0 108.021103 379.0 108.021698 167.0 108.022202 45.0 126.028801 15.0 126.029503 39.0 126.030197 65.0 126.0308 76.0 126.031502 53.0 126.032204 28.0 135.029999 24.0 135.030701 39.0 135.031494 45.0 135.032196 31.0 135.032898 17.0 151.020599 16.0 151.0215 20.0 151.0224 34.0 151.0233 117.0 151.0242 383.0 151.024994 706.0 151.025894 999.0 151.026794 867.0 151.027695 528.0 151.028503 216.0 151.029404 59.0 151.030304 20.0 151.031204 16.0 283.06189 31.0 283.064087 85.0 283.066406 143.0 283.068604 173.0 283.070892 127.0 283.073212 71.0 283.075409 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347960 PEPMASS=761.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 582.1745 Da; putative annotation: N/A; putative formula: C23H30N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347960 SCANS=26421 59.012501 999.0 67.017601 83.0 68.996803 292.0 69.033203 149.0 71.012497 488.0 72.991798 40.0 85.028198 84.0 89.023003 323.0 93.033401 34.0 95.049004 120.0 96.778503 50.0 99.007599 42.0 101.023102 314.0 111.0075 84.0 113.023003 140.0 119.033501 129.0 121.027901 223.0 123.043602 55.0 127.038498 51.0 139.002502 103.0 143.033707 58.0 147.043701 36.0 149.023102 151.0 161.044601 50.0 179.054993 172.0 193.065094 100.0 195.065002 37.0 208.052399 40.0 209.060394 57.0 211.075394 48.0 223.059998 270.0 225.0914 52.0 237.054596 102.0 240.042496 36.0 253.086304 34.0 255.066299 39.0 313.10791 52.0 325.107391 39.0 329.10321 82.0 343.119507 73.0 371.100311 34.0 387.143311 44.0 403.124298 316.0 409.127899 38.0 479.134186 36.0 511.160614 43.0 673.213928 447.0 715.226074 78.0 733.233887 96.0 761.224609 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347961 PEPMASS=364.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 135.0327 Da; putative annotation: N/A; putative formula: C7H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347961 SCANS=26422 59.012402 64.0 66.033203 18.0 71.012299 28.0 74.989403 175.0 78.957497 247.0 79.955803 17.0 80.915199 35.0 84.0439 284.0 89.022697 52.0 92.926399 11.0 96.968002 694.0 110.983498 13.0 113.023102 15.0 120.010803 16.0 124.0056 999.0 124.989799 14.0 138.9785 22.0 152.994003 40.0 154.926102 11.0 162.021103 54.0 171.0047 98.0 174.074799 16.0 179.037201 16.0 193.033295 52.0 198.915604 55.0 210.999405 59.0 214.889893 14.0 216.926498 38.0 221.533203 12.0 228.964096 12.0 229.010498 107.0 232.901001 28.0 243.964996 164.0 244.029602 12.0 245.041397 50.0 247.856796 11.0 252.053101 126.0 266.068115 159.0 345.912811 24.0 364.128113 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347962 PEPMASS=752.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 573.5115 Da; putative annotation: N/A; putative formula: C37H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:3387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347962 SCANS=26423 59.012798 999.0 71.012802 521.0 89.0233 762.0 90.886703 102.0 94.321098 92.0 101.0233 471.0 106.212097 91.0 113.023399 269.0 119.034203 238.0 251.239304 189.0 291.2229 128.0 303.1427 231.0 322.274597 352.0 359.512695 110.0 572.501892 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347963 PEPMASS=470.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 306.0925 Da; putative annotation: N/A; putative formula: C16H18O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347963 SCANS=26424 68.994797 40.0 112.984299 146.0 126.001503 100.0 128.015503 58.0 130.087997 110.0 133.015106 28.0 135.030701 999.0 136.031906 48.0 147.041397 33.0 153.074997 17.0 156.046494 34.0 164.070694 62.0 183.111404 37.0 200.1297 39.0 220.106705 61.0 227.138199 41.0 271.166504 85.0 279.139313 40.0 289.9823 70.0 297.160797 202.0 333.136108 100.0 333.989685 258.0 426.279694 199.0 470.274292 30.0 470.312408 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347964 PEPMASS=263.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 71.1007 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347964 SCANS=26425 47.795101 42.0 60.0728 39.0 70.085297 65.0 79.258598 58.0 95.933197 65.0 101.317596 41.0 109.045403 61.0 117.626198 59.0 137.742401 41.0 139.074295 61.0 149.241806 54.0 153.213303 58.0 159.849792 37.0 173.063599 59.0 186.894196 48.0 189.088394 39.0 190.132401 56.0 190.397797 37.0 201.128693 58.0 202.620499 63.0 217.050598 41.0 217.147995 83.0 218.131393 66.0 218.824905 63.0 219.137894 999.0 220.122894 58.0 235.020905 51.0 245.114502 291.0 245.197205 73.0 246.130707 37.0 255.918793 42.0 263.03949 53.0 263.125793 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347965 PEPMASS=804.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.5206 Da; putative annotation: N/A; putative formula: C37H72NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347965 SCANS=26426 59.013901 412.0 70.741501 65.0 71.013901 262.0 89.024399 415.0 101.024597 280.0 110.551498 62.0 113.024498 140.0 119.035202 251.0 123.0979 72.0 134.370804 60.0 134.895401 58.0 179.056 76.0 253.217407 194.0 253.821503 66.0 255.369202 72.0 278.247498 72.0 588.536194 465.0 606.547485 236.0 768.599182 999.0 804.58313 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347966 PEPMASS=837.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.3325 Da; putative annotation: Dipyridamole mono-O-.beta.-D-glucuronide; putative formula: C30H46N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:7819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347966 SCANS=26427 59.012299 85.0 71.012199 80.0 72.9916 200.0 80.963402 41.0 84.407799 32.0 85.027901 297.0 89.022598 79.0 92.111198 38.0 95.012398 69.0 101.022697 59.0 103.002296 51.0 105.0177 178.0 112.805 35.0 113.023102 999.0 122.362503 37.0 160.427597 43.0 161.0439 40.0 173.007904 40.0 173.964096 40.0 175.024506 199.0 193.0354 74.0 225.008102 42.0 249.118607 34.0 722.175415 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347967 PEPMASS=703.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.2999 Da; putative annotation: N/A; putative formula: C29H40N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347967 SCANS=26428 50.537601 28.0 55.642899 25.0 57.367901 29.0 59.0126 327.0 59.131699 25.0 63.980999 27.0 71.012497 309.0 72.991898 29.0 85.028099 30.0 89.023102 534.0 94.795502 24.0 101.023201 306.0 113.023399 191.0 118.185097 28.0 119.033897 284.0 131.033203 40.0 143.033997 85.0 149.0448 27.0 161.0448 82.0 179.055206 144.0 184.005997 26.0 235.759796 26.0 263.383606 31.0 279.759186 26.0 293.12381 96.0 304.062714 25.0 407.242615 26.0 477.286011 87.0 490.774414 27.0 639.336426 236.0 657.349976 999.0 703.357117 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347968 PEPMASS=549.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl malonic acid - 30.0 eV (delta mass: 418.2361 Da; putative annotation: N/A; putative formula: C17H34N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347968 SCANS=26429 96.960297 37.0 101.025299 56.0 101.375603 13.0 109.040398 37.0 111.007599 40.0 113.025299 70.0 113.416298 16.0 128.013107 20.0 131.034195 27.0 143.050995 19.0 146.041504 25.0 149.024902 27.0 161.045395 19.0 166.981201 33.0 191.036804 20.0 193.049301 26.0 195.067596 32.0 205.071503 26.0 209.156906 30.0 215.057999 22.0 219.0961 25.0 234.0681 27.0 247.076202 17.0 272.091614 45.0 293.090515 27.0 302.075287 24.0 338.111115 20.0 354.042511 17.0 371.209595 67.0 372.212585 36.0 395.191315 22.0 464.187103 15.0 465.236511 22.0 467.243713 43.0 491.112793 25.0 501.235687 14.0 502.519104 16.0 503.01059 14.0 503.097412 21.0 503.251801 999.0 503.493286 16.0 504.171112 17.0 504.252991 187.0 504.590302 14.0 505.258514 49.0 506.141815 21.0 507.436798 14.0 509.26181 40.0 549.119629 23.0 549.251892 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347969 PEPMASS=487.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 308.1984 Da; putative annotation: N/A; putative formula: C18H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR24a:scan:7904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347969 SCANS=26430 57.033001 210.0 58.873901 86.0 59.012199 999.0 63.2906 94.0 71.012299 388.0 72.9916 94.0 73.027802 243.0 85.9263 85.0 87.007103 433.0 89.023003 215.0 92.188004 232.0 96.958298 178.0 101.022697 334.0 109.064201 105.0 113.022598 143.0 113.692101 88.0 132.017303 98.0 161.043396 103.0 167.716095 93.0 210.485794 110.0 210.942703 109.0 215.495605 102.0 309.94751 97.0 389.129486 109.0 487.257812 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347970 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 210.1618 Da; putative annotation: N/A; putative formula: C13H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347970 SCANS=26431 57.033699 50.0 59.013 149.0 71.0131 119.0 72.992401 87.0 73.028801 18.0 75.008102 193.0 85.028999 504.0 87.008202 32.0 89.023804 39.0 95.013603 118.0 99.008499 23.0 101.024101 18.0 103.003304 23.0 112.985603 101.0 113.024399 999.0 114.027802 39.0 115.003502 40.0 126.904999 32.0 129.019196 21.0 131.034897 19.0 133.014099 42.0 141.092194 20.0 157.014008 34.0 175.024902 102.0 193.035507 15.0 209.082001 18.0 209.118698 75.0 209.155304 21.0 385.187195 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347971 PEPMASS=519.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 368.1463 Da; putative annotation: N/A; putative formula: C23H20N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347971 SCANS=26432 58.004601 41.0 59.012501 999.0 69.033096 44.0 71.012398 621.0 72.991798 61.0 73.028099 193.0 81.033203 67.0 83.012299 61.0 85.028099 221.0 87.007301 41.0 89.023003 559.0 95.012299 40.0 97.028198 101.0 99.007202 89.0 101.023003 522.0 103.038696 301.0 109.028198 101.0 113.023003 197.0 119.033699 181.0 125.023102 335.0 130.0858 54.0 131.033707 54.0 143.0336 63.0 149.023407 125.0 151.060104 66.0 159.044098 37.0 161.044403 41.0 163.060394 60.0 164.046799 279.0 164.083298 39.0 165.090897 217.0 175.002899 50.0 175.039505 38.0 179.070496 95.0 190.026199 622.0 191.055496 100.0 193.049805 75.0 205.049896 955.0 206.056702 58.0 207.102707 40.0 221.081696 86.0 223.060593 502.0 237.076004 40.0 247.082199 75.0 265.071411 265.0 269.081696 54.0 283.09729 40.0 325.092987 37.0 327.087494 38.0 519.205872 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347972 PEPMASS=596.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 417.3084 Da; putative annotation: N/A; putative formula: C26H45NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347972 SCANS=26433 50.391399 38.0 52.283901 45.0 53.726002 41.0 55.591702 40.0 57.033199 49.0 58.9067 47.0 59.012402 720.0 60.047798 45.0 67.219498 48.0 67.223602 50.0 71.012398 619.0 72.991699 84.0 73.028099 71.0 75.017799 48.0 83.012299 48.0 85.028099 247.0 87.007202 78.0 89.023003 999.0 91.800797 76.0 97.027702 63.0 97.134598 49.0 99.007202 71.0 101.023003 689.0 102.159103 61.0 102.437103 55.0 113.022903 307.0 119.033401 421.0 143.034393 52.0 147.349304 65.0 161.044296 75.0 265.024109 51.0 300.824585 62.0 503.475708 58.0 571.718689 57.0 588.879883 64.0 589.556885 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347973 PEPMASS=700.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 521.4285 Da; putative annotation: N/A; putative formula: C32H61NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347973 SCANS=26434 59.014 568.0 71.014 319.0 81.010201 13.0 85.0298 53.0 87.269302 14.0 89.024597 379.0 90.503098 14.0 95.014099 22.0 100.933899 999.0 101.024696 248.0 113.024902 143.0 115.921097 47.0 119.035301 190.0 127.001503 18.0 130.944595 796.0 131.035202 22.0 141.017303 38.0 142.020996 19.0 143.035095 13.0 144.982803 14.0 145.562698 12.0 149.045898 19.0 158.152496 13.0 161.046097 48.0 179.056793 61.0 209.192093 18.0 227.202103 24.0 237.223099 59.0 239.239197 16.0 241.217194 18.0 250.680801 14.0 252.234207 56.0 253.217804 16.0 254.249603 16.0 255.233505 37.0 257.455688 13.0 266.250305 17.0 280.265594 162.0 333.256592 13.0 380.468994 15.0 490.50119 44.0 506.495605 55.0 522.126221 13.0 536.505676 115.0 538.52179 398.0 550.516785 17.0 601.47467 14.0 602.867004 15.0 689.817627 15.0 700.573425 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347974 PEPMASS=337.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 94.0149 Da; putative annotation: N/A; putative formula: H-2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347974 SCANS=26435 50.625 31.0 50.824501 27.0 57.560001 30.0 59.012402 84.0 59.193802 24.0 59.559601 30.0 66.259102 28.0 66.481598 30.0 73.617401 36.0 75.117599 30.0 78.957497 999.0 89.021896 38.0 92.973503 46.0 96.967903 414.0 97.072899 32.0 110.034203 130.0 110.983498 362.0 111.018303 164.0 111.037697 100.0 111.987 56.0 120.958603 42.0 124.005798 83.0 135.029694 39.0 138.979202 33.0 149.246994 29.0 151.766602 30.0 152.994293 66.0 153.997696 37.0 157.010498 45.0 164.994202 32.0 173.006302 386.0 191.017593 36.0 194.936005 85.0 207.004303 62.0 222.447006 46.0 225.014801 77.0 235.006302 34.0 254.905701 47.0 255.009293 361.0 255.231903 55.0 276.940002 81.0 294.036713 67.0 324.159912 39.0 337.053589 313.0 337.159698 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347975 PEPMASS=516.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 318.1214 Da; putative annotation: N/A; putative formula: C16H18N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347975 SCANS=26436 80.049004 12.0 81.033096 65.0 82.028297 329.0 83.048599 21.0 84.0439 36.0 85.028 50.0 92.049004 49.0 94.028297 112.0 95.048798 15.0 98.0597 15.0 99.080002 21.0 101.059303 19.0 107.036201 41.0 108.043999 814.0 109.028198 23.0 109.064201 23.0 110.023201 37.0 110.059601 42.0 112.038902 222.0 122.059601 18.0 123.031097 24.0 124.039001 69.0 126.054604 44.0 127.111397 20.0 134.023193 15.0 134.059799 40.0 136.039001 999.0 136.075195 130.0 137.047806 18.0 137.095901 19.0 138.054703 80.0 139.075104 12.0 139.111496 50.0 150.054504 12.0 152.070206 17.0 157.122192 56.0 159.054794 22.0 197.083206 13.0 198.039902 148.0 201.0793 25.0 212.107605 62.0 226.074097 23.0 230.118301 51.0 240.089996 54.0 255.113693 504.0 273.124603 306.0 299.104004 18.0 299.18631 20.0 317.115509 187.0 317.196503 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347976 PEPMASS=534.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100655 Eriodictyol-7-O-glucoside|Erid-7-Glc|Miscanthoside|Pyracanthoside|((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347976 SCANS=26437 51.0755 18.0 61.9869 172.0 65.001801 75.0 66.905502 20.0 73.1036 20.0 75.866302 17.0 81.182999 19.0 83.012398 43.0 92.1744 41.0 99.740601 22.0 102.380096 23.0 107.012604 188.0 112.984901 30.0 122.838203 24.0 125.023201 127.0 135.0336 39.0 135.0439 687.0 135.053802 45.0 136.047104 48.0 151.002594 999.0 152.005905 48.0 161.022705 42.0 167.031296 22.0 169.013199 43.0 174.955704 30.0 176.960999 29.0 182.608093 23.0 183.179901 23.0 191.945404 65.0 218.997604 26.0 259.933014 34.0 287.056305 582.0 288.059204 94.0 313.056305 46.0 377.01709 24.0 417.468201 26.0 429.48941 25.0 449.108704 189.0 450.114197 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347977 PEPMASS=353.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 3',5'-cyclic monophosphate (delta mass: 9.0059 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:3179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347977 SCANS=26438 66.009102 32.0 78.013901 11.0 78.959396 511.0 80.026703 14.0 96.9702 54.0 107.0355 31.0 108.020699 79.0 113.033997 10.0 120.969002 14.0 128.033997 14.0 133.015793 584.0 150.042892 999.0 158.9254 42.0 174.982193 33.0 192.991699 64.0 211.000793 250.0 272.971985 47.0 277.525909 13.0 290.968506 16.0 344.042511 97.0 353.200989 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347978 PEPMASS=197.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Formyl-2-hydroxy-3-methylbenzoic acid (delta mass: 17.9747 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347978 SCANS=26439 81.037498 14.0 89.040703 76.0 91.020599 57.0 91.057701 14.0 93.035698 83.0 95.0186 14.0 95.051399 53.0 105.0355 53.0 106.043297 52.0 107.0522 81.0 108.020401 185.0 108.686501 26.0 109.029999 290.0 117.033501 60.0 121.026901 82.0 122.037697 263.0 122.657097 26.0 123.0467 849.0 134.037598 416.0 134.621201 17.0 135.046005 999.0 137.022797 15.0 149.022598 15.0 150.0336 87.0 151.039795 36.0 153.018906 21.0 179.036499 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347979 PEPMASS=803.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 624.3718 Da; putative annotation: N/A; putative formula: C43H48N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347979 SCANS=26440 58.105499 65.0 59.0131 999.0 59.035 91.0 59.598 78.0 62.005199 71.0 71.013199 215.0 75.194901 78.0 85.230698 88.0 89.0243 174.0 101.0243 144.0 108.574699 80.0 110.700699 85.0 113.024696 126.0 119.035202 117.0 179.054596 105.0 187.133698 624.0 196.6642 85.0 200.588806 95.0 229.661804 89.0 615.281494 420.0 644.130981 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347980 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 68.0472 Da; putative annotation: N/A; putative formula: C2H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097009_n:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347980 SCANS=26441 58.064899 35.0 59.012402 72.0 61.901699 33.0 72.9916 54.0 83.0485 47.0 85.027901 48.0 86.308197 41.0 92.072197 40.0 99.007401 49.0 107.5755 46.0 149.059799 999.0 150.238403 45.0 163.076096 120.0 185.057404 478.0 193.043304 38.0 204.756805 43.0 229.085098 144.0 279.157806 44.0 306.137512 63.0 313.144989 136.0 313.205994 52.0 321.135101 98.0 331.21051 48.0 335.126404 555.0 338.162903 133.0 381.11969 61.0 381.193604 82.0 381.23291 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347981 PEPMASS=343.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 194.1318 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347981 SCANS=26442 57.034401 31.0 58.005901 38.0 59.013699 999.0 69.034698 21.0 71.013901 770.0 71.050301 25.0 72.993202 44.0 79.957497 897.0 80.965302 931.0 82.961197 27.0 83.050301 45.0 85.029602 87.0 89.024498 687.0 95.050301 20.0 96.960098 97.0 97.065903 32.0 101.024498 83.0 106.981201 22.0 113.024597 110.0 121.029701 31.0 123.081902 20.0 124.0075 66.0 131.035294 120.0 132.996796 20.0 135.082108 20.0 149.025894 28.0 149.045807 139.0 150.032501 66.0 159.012497 24.0 171.102905 81.0 193.123596 101.0 197.118698 27.0 201.113098 38.0 209.118805 41.0 211.134598 46.0 217.090393 37.0 217.123795 45.0 229.144699 42.0 243.102798 28.0 261.114105 82.0 283.098694 27.0 299.096985 95.0 299.131287 25.0 300.092987 23.0 311.092987 57.0 325.202606 40.0 343.086792 761.0 343.125793 165.0 343.177307 147.0 343.214294 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347982 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 150.0678 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347982 SCANS=26443 59.009499 25.0 59.012501 999.0 69.354599 143.0 71.012497 640.0 71.016502 31.0 72.991798 62.0 73.028 30.0 78.966797 21.0 81.033096 61.0 83.012398 86.0 85.028 104.0 87.007401 23.0 89.023102 414.0 93.033203 25.0 95.012604 48.0 95.048897 96.0 96.776398 32.0 96.781601 30.0 99.044098 33.0 99.924797 25.0 101.023102 290.0 109.028198 32.0 113.023003 161.0 119.0336 190.0 121.027802 28.0 122.0355 39.0 123.007103 25.0 123.0438 178.0 125.022697 114.0 134.036102 200.0 137.022598 46.0 137.059006 74.0 143.0336 34.0 149.059402 185.0 152.046906 31.0 165.054596 23.0 167.033798 224.0 167.069107 31.0 179.034103 48.0 181.049103 34.0 195.066101 23.0 209.044601 570.0 239.055099 146.0 257.068512 23.0 263.917603 21.0 269.050903 22.0 297.92041 22.0 329.089386 243.0 329.125305 44.0 329.231415 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347983 PEPMASS=403.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 254.1536 Da; putative annotation: N/A; putative formula: C15H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347983 SCANS=26444 59.014099 999.0 64.958099 32.0 71.014198 440.0 73.029602 47.0 85.030197 53.0 87.008797 40.0 89.024696 729.0 101.024902 438.0 113.024696 246.0 116.796402 34.0 119.035599 290.0 149.046402 91.0 151.040604 43.0 161.046494 63.0 179.056107 50.0 179.073395 41.0 198.937393 123.0 205.124603 130.0 286.876312 37.0 286.929688 33.0 385.192505 35.0 403.037201 50.0 403.162292 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347984 PEPMASS=367.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 149.1846 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347984 SCANS=26445 57.033501 199.0 59.012798 128.0 69.033302 22.0 71.012802 523.0 71.049004 51.0 72.991798 50.0 73.028397 21.0 74.023598 31.0 75.007599 24.0 83.048897 43.0 85.064697 26.0 89.023399 88.0 99.007301 26.0 119.049202 22.0 162.030899 23.0 163.038605 40.0 164.010895 26.0 195.173599 25.0 207.175705 66.0 209.190796 94.0 216.988602 28.0 218.0271 82.0 244.983795 27.0 248.047501 24.0 254.987 22.0 261.222809 107.0 262.224701 26.0 263.200989 80.0 264.98999 37.0 278.985901 29.0 279.23291 539.0 279.267792 28.0 280.237091 114.0 282.980194 21.0 291.1604 25.0 295.059692 23.0 305.211487 87.0 306.979706 41.0 309.207886 24.0 310.083405 32.0 323.222992 999.0 323.269012 22.0 324.226013 242.0 325.082214 22.0 325.228302 36.0 326.986511 27.0 328.9823 151.0 348.989105 64.0 366.979187 46.0 367.211395 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347985 PEPMASS=150.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 1.5249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347985 SCANS=26446 55.0186 13.0 59.013699 529.0 71.0131 836.0 71.0149 10.0 73.028 114.0 83.009804 47.0 85.024498 121.0 87.002701 38.0 89.018303 830.0 89.020599 16.0 91.032799 13.0 97.019798 11.0 101.0177 855.0 103.033203 16.0 113.024399 73.0 119.034897 76.0 131.034897 74.0 133.050507 74.0 149.045502 27.0 151.061096 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347986 PEPMASS=412.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 97.0609 Da; putative annotation: N/A; putative formula: C4H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:10710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347986 SCANS=26447 59.0131 22.0 71.013397 84.0 73.029099 26.0 85.029198 33.0 89.024101 11.0 89.411102 11.0 91.914398 24.0 95.013702 20.0 97.498199 10.0 99.008598 18.0 101.024399 45.0 108.021698 347.0 109.025703 18.0 109.029602 540.0 110.032898 91.0 113.024498 44.0 113.060898 39.0 119.050301 72.0 120.053596 40.0 121.029701 13.0 123.008598 14.0 123.045303 11.0 145.999893 10.0 146.005905 11.0 151.039795 15.0 152.011597 999.0 153.014603 90.0 153.019501 359.0 154.016602 17.0 154.022797 58.0 155.023895 19.0 161.045898 27.0 163.0401 105.0 164.043396 55.0 165.019501 30.0 165.0457 33.0 168.523697 11.0 205.086807 21.0 212.787201 12.0 219.908997 11.0 288.584015 11.0 295.512207 10.0 315.071686 100.0 316.075989 34.0 343.212494 13.0 365.194397 11.0 411.129395 198.0 411.154907 13.0 412.132996 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347987 PEPMASS=511.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 332.1465 Da; putative annotation: N/A; putative formula: C20H20N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347987 SCANS=26448 56.8018 54.0 57.033199 20.0 59.009499 15.0 59.012501 432.0 69.619698 50.0 71.012497 225.0 72.991501 21.0 73.028198 30.0 78.957497 11.0 83.012299 19.0 85.028099 52.0 87.007401 18.0 89.023003 100.0 95.012703 12.0 96.775299 11.0 101.023003 130.0 113.023003 75.0 117.017502 14.0 119.033401 55.0 131.033493 15.0 131.732193 11.0 161.044403 15.0 179.054703 26.0 221.064896 21.0 271.060089 20.0 286.083405 14.0 301.107086 28.0 331.140106 114.0 388.120514 11.0 511.202789 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347988 PEPMASS=789.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alternarian acid (delta mass: 470.1739 Da; putative annotation: N/A; putative formula: C30H30OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_2974:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347988 SCANS=26449 172.051804 62.0 187.0755 150.0 188.048706 61.0 203.070602 92.0 231.065796 328.0 247.061493 999.0 248.063995 33.0 275.05661 60.0 319.048004 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347989 PEPMASS=971.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169448-03!5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione (delta mass: 486.1418 Da; putative annotation: N/A; putative formula: C18H32O11P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C10_GC10_01_3120:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347989 SCANS=26450 116.6866 11.0 173.058395 14.0 187.035202 14.0 190.030701 11.0 199.038605 10.0 201.059494 54.0 203.035904 22.0 217.050003 143.0 229.051407 999.0 230.053497 43.0 231.064804 65.0 261.076996 927.0 261.739685 14.0 262.083893 72.0 273.041595 439.0 274.041199 35.0 305.068207 819.0 306.070312 46.0 485.127686 101.0 486.140411 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347990 PEPMASS=410.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 217.0565 Da; putative annotation: N/A; putative formula: C5H11N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347990 SCANS=26451 55.018799 14.0 56.6087 13.0 57.034401 42.0 59.012199 17.0 59.013802 273.0 67.018898 12.0 68.998299 16.0 70.986603 12.0 71.013901 420.0 71.016197 17.0 72.990898 11.0 72.993202 312.0 73.029602 54.0 75.008904 560.0 81.027 14.0 83.014 33.0 83.358902 11.0 85.026802 24.0 85.029701 467.0 87.008904 134.0 89.024597 86.0 95.014 113.0 99.009003 225.0 100.330803 11.0 101.024597 78.0 103.003899 104.0 111.008904 12.0 113.024597 722.0 115.003799 80.0 116.011703 15.0 116.928703 552.0 116.933502 17.0 117.019302 73.0 129.019699 25.0 131.035202 43.0 133.014496 28.0 157.014603 21.0 164.357498 13.0 175.025299 85.0 193.035706 161.0 221.181595 11.0 235.046997 22.0 304.133911 17.0 306.350098 11.0 322.179108 18.0 351.057709 55.0 360.68399 11.0 379.195496 32.0 388.199799 71.0 410.195496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347991 PEPMASS=871.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 368.0904 Da; putative annotation: N/A; putative formula: C21H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347991 SCANS=26452 59.012501 213.0 61.914902 12.0 67.314796 13.0 71.012497 221.0 73.028198 28.0 81.033096 14.0 83.3909 12.0 85.028397 38.0 87.0075 39.0 89.023102 263.0 91.059998 12.0 101.023201 201.0 108.020401 95.0 109.028297 118.0 113.023102 124.0 119.033699 121.0 125.023003 91.0 131.033798 58.0 137.023407 999.0 138.027206 23.0 143.034103 58.0 144.432098 13.0 145.324997 16.0 148.970398 13.0 161.044693 72.0 165.018402 117.0 167.032898 19.0 172.559204 14.0 175.598801 14.0 179.055405 85.0 221.066299 87.0 247.059692 17.0 263.080109 18.0 283.177887 15.0 304.174988 15.0 323.097992 25.0 369.098511 60.0 369.928406 16.0 385.092499 81.0 443.910492 16.0 506.445007 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347992 PEPMASS=812.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 633.5691 Da; putative annotation: N/A; putative formula: C40H75NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:10844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347992 SCANS=26453 58.004601 41.0 59.012501 999.0 65.880798 28.0 71.012497 660.0 72.991798 67.0 79.253799 33.0 85.028099 117.0 89.022903 401.0 95.012703 66.0 101.023003 345.0 110.633904 38.0 113.023003 176.0 119.033401 206.0 143.033493 48.0 152.242996 30.0 161.044403 37.0 179.054703 123.0 214.757797 31.0 240.323502 36.0 307.300415 136.0 353.305389 122.0 406.230011 37.0 408.347687 793.0 414.359009 38.0 543.342102 36.0 630.931885 39.0 650.572815 94.0 812.624878 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347993 PEPMASS=776.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 597.4977 Da; putative annotation: N/A; putative formula: C36H63N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:7339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347993 SCANS=26454 57.4977 29.0 59.0126 796.0 69.438904 175.0 69.660103 27.0 71.012604 401.0 78.957901 49.0 81.169701 27.0 81.1744 62.0 85.027901 62.0 86.060097 33.0 89.023102 225.0 96.776398 32.0 96.781303 36.0 101.023102 159.0 113.023201 115.0 119.033699 146.0 179.055603 99.0 211.206299 95.0 225.198395 29.0 257.212006 40.0 295.960907 36.0 445.862396 33.0 550.485413 240.0 568.495728 91.0 730.547729 999.0 731.550476 96.0 757.25177 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347994 PEPMASS=622.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 443.1581 Da; putative annotation: N/A; putative formula: C23H25NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_D9:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347994 SCANS=26455 59.013199 606.0 71.013397 336.0 73.029099 34.0 83.013603 38.0 85.007797 18.0 85.029198 76.0 87.008598 60.0 89.0242 630.0 89.029602 35.0 95.013603 36.0 99.008499 37.0 101.0243 353.0 111.434898 16.0 113.024399 240.0 119.035004 252.0 131.034698 25.0 139.003601 132.0 143.034698 25.0 150.399399 17.0 153.019608 169.0 153.056702 25.0 154.014801 34.0 154.027206 629.0 161.046204 21.0 168.042892 194.0 169.050598 999.0 170.643097 16.0 179.056 63.0 179.533005 18.0 199.0401 35.0 201.055405 72.0 214.063599 158.0 216.078796 76.0 229.087997 42.0 231.067596 31.0 231.103897 36.0 232.073593 74.0 247.097595 139.0 254.958603 19.0 274.084412 27.0 289.109985 30.0 349.130188 16.0 369.097992 27.0 384.122406 28.0 394.126007 19.0 399.147705 37.0 409.152191 94.0 417.1586 24.0 478.095001 18.0 579.209473 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347995 PEPMASS=725.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 546.34 Da; putative annotation: N/A; putative formula: C26H46N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:13377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347995 SCANS=26456 50.280399 81.0 52.832298 79.0 52.8843 80.0 53.331001 86.0 55.3964 88.0 59.013 510.0 61.2038 86.0 65.790398 108.0 71.0131 469.0 76.838898 102.0 86.892303 117.0 87.008202 178.0 89.023804 751.0 89.336601 100.0 99.872498 101.0 101.024101 519.0 104.432602 115.0 113.024101 230.0 119.034698 118.0 125.024696 128.0 131.782394 109.0 148.683502 99.0 148.691605 96.0 148.951004 109.0 161.045395 135.0 166.152603 107.0 171.239899 96.0 188.713394 117.0 194.880096 95.0 235.081894 115.0 266.055786 107.0 281.247986 999.0 282.252014 274.0 293.212402 151.0 397.13559 371.0 403.2146 130.0 422.805786 111.0 511.701599 107.0 526.898682 124.0 545.166626 125.0 655.568115 107.0 680.744385 134.0 689.590881 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347996 PEPMASS=928.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 749.5444 Da; putative annotation: N/A; putative formula: C43H75NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_1_NEG_C18:scan:13662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347996 SCANS=26457 50.109501 144.0 53.491402 159.0 54.931301 162.0 57.996601 148.0 59.0135 903.0 59.192402 139.0 65.992798 138.0 71.013397 489.0 89.024101 999.0 101.024002 571.0 106.3601 168.0 113.0243 334.0 119.035004 300.0 178.290894 316.0 179.055893 196.0 243.047501 283.0 249.113098 159.0 264.134186 217.0 280.265503 257.0 317.161407 168.0 358.312012 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347997 PEPMASS=209.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305067 Ethylbeta-carboline (delta mass: 13.9753 Da; putative annotation: N/A; putative formula: H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347997 SCANS=26458 124.1119 44.0 125.033798 15.0 136.845093 13.0 152.057602 14.0 164.242599 18.0 165.119202 28.0 167.041901 11.0 190.203506 13.0 193.178894 30.0 194.054001 999.0 195.082794 75.0 209.042099 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347998 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 36.1521 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060079:scan:6662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347998 SCANS=26459 157.061401 42.0 175.017502 90.0 185.280502 16.0 197.091202 11.0 201.176804 69.0 202.370193 13.0 213.117798 19.0 215.1315 16.0 252.205994 25.0 257.096588 12.0 273.306091 10.0 277.254486 21.0 295.221008 36.0 302.233612 13.0 313.255493 999.0 314.291199 204.0 315.374908 31.0 327.009003 17.0 337.306396 16.0 353.348297 35.0 355.461792 24.0 402.190491 42.0 405.091492 17.0 406.577209 21.0 409.091797 32.0 410.336304 10.0 413.404114 20.0 427.287903 133.0 428.275391 17.0 429.377899 16.0 443.150787 22.0 445.329895 146.0 447.270111 16.0 453.11911 55.0 454.201904 21.0 455.256195 14.0 459.343811 22.0 471.32959 200.0 472.348694 71.0 473.32489 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017347999 PEPMASS=722.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 543.4649 Da; putative annotation: N/A; putative formula: C35H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:589_1mgmL_neg:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017347999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017347999 SCANS=26460 59.012798 999.0 67.249001 89.0 71.013 515.0 73.371803 93.0 89.023499 633.0 100.759598 101.0 101.023598 447.0 113.023499 158.0 113.132896 92.0 119.034302 294.0 144.112106 104.0 173.200806 104.0 176.6978 112.0 205.698196 94.0 207.386398 104.0 222.218704 288.0 294.210907 102.0 294.24469 388.0 385.777496 102.0 410.196411 104.0 431.294312 115.0 440.502502 99.0 542.459717 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348000 PEPMASS=421.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 222.0742 Da; putative annotation: N/A; putative formula: C8H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348000 SCANS=26461 61.7421 27.0 78.957901 651.0 87.0075 36.0 88.987 51.0 91.348099 29.0 96.968399 999.0 100.039398 40.0 104.208099 30.0 109.928398 32.0 113.023598 44.0 114.799202 29.0 117.394203 30.0 135.9991 36.0 138.979294 65.0 154.217102 32.0 154.662903 28.0 158.045197 28.0 168.989594 34.0 176.906998 26.0 199.001099 89.0 217.388504 403.0 232.892899 32.0 241.011993 65.0 259.0224 185.0 299.058807 27.0 301.033508 51.0 315.707489 27.0 359.060791 39.0 372.109894 31.0 380.858887 32.0 388.286591 35.0 421.074585 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348001 PEPMASS=241.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 63.1951 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000poole_4_01_14270:scan:4626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348001 SCANS=26462 29.7444 13.0 30.555799 24.0 30.610901 13.0 34.290901 13.0 38.838902 13.0 41.998798 249.0 42.1619 28.0 44.341999 13.0 49.646702 12.0 49.7915 13.0 56.110699 13.0 59.985199 76.0 69.254402 15.0 69.384804 13.0 69.532799 24.0 81.469902 13.0 95.958397 63.0 97.069901 84.0 106.987503 116.0 108.996201 56.0 135.096603 24.0 152.826294 13.0 153.090103 76.0 158.993393 45.0 159.236206 13.0 161.893997 68.0 169.064407 45.0 173.081406 19.0 177.946198 63.0 188.071701 95.0 195.046997 55.0 197.155396 999.0 197.193405 51.0 197.454102 17.0 197.565704 13.0 197.659805 35.0 198.158295 84.0 198.8629 23.0 198.968796 21.0 199.028793 68.0 199.622299 20.0 199.821304 23.0 206.848007 13.0 215.051605 65.0 222.954102 88.0 237.779694 13.0 240.074203 59.0 241.037506 59.0 241.067398 65.0 241.165695 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348002 PEPMASS=413.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.2666 Da; putative annotation: N/A; putative formula: C17H34) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D112_NEG:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348002 SCANS=26463 52.320999 10.0 60.132702 11.0 68.782997 12.0 71.013 31.0 72.992302 23.0 73.028801 16.0 75.007797 31.0 85.0289 204.0 87.008102 13.0 95.013298 64.0 96.959396 226.0 98.023804 20.0 113.023697 407.0 113.525597 11.0 115.002502 13.0 121.738403 11.0 129.054993 62.0 133.012802 15.0 159.101303 14.0 170.307007 12.0 175.024002 62.0 193.158005 17.0 195.784302 11.0 204.053101 12.0 215.163895 13.0 237.148102 70.0 237.184799 15.0 248.336105 12.0 251.406296 12.0 305.636688 12.0 369.276794 18.0 395.312408 20.0 413.162201 88.0 413.197388 999.0 413.262207 75.0 413.289093 73.0 413.324188 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348003 PEPMASS=613.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 270.0902 Da; putative annotation: N/A; putative formula: C17H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096863_n:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348003 SCANS=26464 58.004398 37.0 59.012402 999.0 71.012398 946.0 73.027901 52.0 82.919998 33.0 83.012299 82.0 85.028 137.0 85.999901 29.0 87.007301 32.0 89.022903 614.0 95.012299 57.0 99.001099 29.0 99.007301 70.0 101.023003 529.0 113.023102 322.0 115.038902 38.0 119.033699 215.0 121.028198 169.0 162.054306 32.0 189.016403 35.0 189.646393 31.0 197.045395 37.0 253.072006 111.0 257.118286 42.0 259.061096 87.0 272.106812 87.0 281.084808 44.0 287.098694 37.0 287.128815 151.0 297.074402 29.0 299.130798 61.0 311.09201 35.0 327.087799 50.0 342.110199 69.0 343.118591 65.0 357.134186 192.0 361.130188 46.0 366.731995 33.0 374.136292 43.0 375.143707 47.0 389.162689 34.0 399.143494 45.0 403.179291 32.0 407.173889 52.0 411.167389 31.0 451.430695 31.0 493.206787 47.0 537.199707 48.0 610.12207 31.0 613.207886 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348004 PEPMASS=634.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 455.3265 Da; putative annotation: N/A; putative formula: C26H41N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097055_n:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348004 SCANS=26465 57.933601 103.0 59.012501 999.0 71.012497 589.0 89.023102 655.0 97.524803 118.0 101.022903 436.0 113.023102 320.0 117.923302 107.0 119.033798 472.0 121.643402 104.0 179.055099 133.0 205.216202 113.0 213.575104 117.0 218.397598 109.0 226.703293 111.0 232.633301 117.0 257.239014 127.0 270.247192 146.0 278.561096 112.0 278.595001 141.0 286.745514 123.0 311.169098 136.0 351.591309 127.0 408.314087 287.0 449.344299 133.0 469.542786 136.0 482.294708 148.0 487.267212 143.0 492.538605 148.0 580.094482 161.0 588.378174 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348005 PEPMASS=357.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Azelaic acid (delta mass: 170.095 Da; putative annotation: Azelaic acid; putative formula: C9H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:32:scan:4818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348005 SCANS=26466 72.993401 30.0 97.066704 95.0 113.098701 29.0 115.077698 48.0 123.082703 68.0 125.097801 999.0 137.097397 10.0 141.091995 12.0 155.107193 84.0 169.085495 49.0 171.101501 11.0 185.116394 17.0 187.095993 79.0 197.117798 31.0 199.095398 10.0 232.983505 10.0 311.222992 18.0 313.202301 117.0 316.984497 12.0 357.192688 40.0 357.230103 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348006 PEPMASS=829.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.6044 Da; putative annotation: N/A; putative formula: C42H82O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348006 SCANS=26467 59.012699 969.0 60.015999 38.0 71.012802 614.0 72.016197 34.0 73.028397 19.0 80.0187 16.0 81.077797 15.0 82.037804 18.0 84.0327 14.0 85.028503 17.0 87.0075 19.0 89.023499 999.0 90.026901 86.0 101.023598 734.0 101.029999 33.0 102.027 43.0 105.330101 20.0 109.654297 16.0 111.819801 16.0 113.023697 293.0 114.0271 37.0 119.034302 308.0 120.037598 25.0 131.034302 31.0 142.391693 17.0 143.034698 75.0 149.0448 33.0 161.045593 91.0 161.837601 17.0 179.056107 25.0 249.960602 20.0 249.983307 18.0 410.660187 18.0 540.824707 18.0 621.601624 91.0 629.751892 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348007 PEPMASS=865.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 686.2945 Da; putative annotation: N/A; putative formula: C29H46N6O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348007 SCANS=26468 54.834599 63.0 56.9944 70.0 59.013302 458.0 61.2369 76.0 71.013397 463.0 71.081497 67.0 80.331902 74.0 83.050003 365.0 87.058701 70.0 89.0242 999.0 91.912003 166.0 91.914902 178.0 101.0243 410.0 106.725197 72.0 113.024399 356.0 119.034798 267.0 121.029503 271.0 135.019806 87.0 135.117798 123.0 152.989807 80.0 179.055801 89.0 179.107605 826.0 180.110703 76.0 189.092102 664.0 190.095306 98.0 223.097504 985.0 224.100693 127.0 298.155304 84.0 298.688995 85.0 311.129089 565.0 312.131195 133.0 344.974213 88.0 358.960388 80.0 423.054901 91.0 561.465515 98.0 674.114929 90.0 723.831421 92.0 800.363525 89.0 863.46759 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348008 PEPMASS=235.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 58.9421 Da; putative annotation: N/A; putative formula: C12H18N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_3-neg:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348008 SCANS=26469 163.092804 11.0 174.997604 23.0 175.990906 12.0 177.021896 153.0 178.123001 11.0 190.996902 94.0 191.965302 999.0 192.940399 66.0 195.156204 10.0 203.953506 21.0 212.987595 11.0 213.858505 17.0 214.601395 11.0 216.049103 11.0 216.967407 65.0 218.009003 24.0 218.894302 91.0 235.114105 23.0 236.070297 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348009 PEPMASS=873.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.4407 Da; putative annotation: N/A; putative formula: C39H68O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348009 SCANS=26470 69.0336 11.0 71.012901 553.0 73.028603 169.0 75.007896 11.0 81.033897 17.0 83.0131 68.0 85.028702 289.0 86.0 18.0 87.007896 102.0 89.023598 376.0 95.0131 57.0 97.028801 45.0 99.007896 66.0 101.023598 568.0 103.0392 75.0 111.008003 39.0 112.015701 21.0 113.023598 538.0 115.039398 31.0 115.075699 999.0 119.034302 172.0 124.0158 75.0 125.023697 91.0 127.039299 71.0 129.018799 39.0 129.0914 40.0 131.034302 25.0 141.0186 35.0 142.026596 30.0 143.034302 158.0 145.050003 21.0 159.029099 47.0 161.044998 168.0 163.060394 50.0 179.055801 24.0 205.072601 12.0 217.697006 21.0 247.082993 25.0 252.381805 11.0 303.50119 16.0 449.29129 28.0 467.301086 143.0 509.319092 11.0 593.333679 11.0 611.344482 236.0 613.360474 25.0 629.35498 257.0 757.40332 507.0 775.414185 309.0 873.486511 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348010 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 458.1215 Da; putative annotation: N/A; putative formula: C28H20N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348010 SCANS=26471 59.012402 533.0 69.032997 30.0 71.012398 631.0 73.028 69.0 75.007401 18.0 81.032997 26.0 83.012299 29.0 83.434601 12.0 85.028198 70.0 85.327904 13.0 87.007599 16.0 89.023003 999.0 97.028297 87.0 99.007401 184.0 99.043999 22.0 101.023003 166.0 111.007896 30.0 113.023003 80.0 115.038696 64.0 121.6661 15.0 125.023201 505.0 125.032501 30.0 131.033707 124.0 140.037796 13.0 143.033798 46.0 149.044403 109.0 153.715607 15.0 161.044998 25.0 191.055405 82.0 215.055298 16.0 231.713394 14.0 233.066299 326.0 283.024689 43.0 293.088013 155.0 298.048096 539.0 298.081696 33.0 302.382111 16.0 313.071899 543.0 326.819397 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348011 PEPMASS=687.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 512.2621 Da; putative annotation: N/A; putative formula: C26H40O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348011 SCANS=26472 55.017502 11.0 57.033199 37.0 59.012501 179.0 71.012398 110.0 72.991798 25.0 73.028 12.0 75.007202 69.0 85.028 416.0 87.007301 48.0 89.022903 44.0 95.012299 119.0 99.007202 113.0 103.002197 52.0 113.022903 536.0 115.001999 29.0 117.017899 54.0 129.018005 28.0 157.012802 11.0 167.106705 999.0 175.024002 106.0 193.035004 11.0 343.139496 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348012 PEPMASS=747.583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 568.5268 Da; putative annotation: N/A; putative formula: C36H74P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:7280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348012 SCANS=26473 53.8405 55.0 59.013802 999.0 71.013702 541.0 89.024399 690.0 101.024399 486.0 112.986198 62.0 113.024399 234.0 119.035202 420.0 128.766495 59.0 134.895004 61.0 144.923203 76.0 152.995804 69.0 179.055695 127.0 227.201508 119.0 253.2173 585.0 253.253296 220.0 254.220596 413.0 254.2565 148.0 255.225494 116.0 271.247498 59.0 281.248413 86.0 282.25 68.0 299.256897 107.0 331.117188 61.0 354.300995 559.0 355.304413 479.0 585.52887 94.0 679.461121 73.0 747.573608 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348013 PEPMASS=636.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 457.3398 Da; putative annotation: N/A; putative formula: C25H47NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:13122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348013 SCANS=26474 59.0117 37.0 59.013199 768.0 65.770401 26.0 65.963997 24.0 71.011299 32.0 71.013298 541.0 73.729698 25.0 75.652 28.0 85.029099 62.0 87.0084 26.0 89.024101 999.0 90.027397 31.0 91.527 25.0 91.914299 43.0 98.050797 27.0 101.0242 599.0 101.662598 27.0 103.1633 28.0 108.081703 48.0 108.972099 28.0 113.024399 367.0 119.034897 425.0 119.038902 35.0 120.038597 26.0 121.029602 62.0 129.143906 28.0 130.187393 25.0 131.034805 58.0 138.0923 46.0 143.034897 45.0 160.277298 31.0 161.045898 27.0 166.087006 33.0 178.532501 28.0 179.055893 54.0 192.348099 29.0 193.913803 25.0 225.222397 118.0 266.254303 27.0 271.227905 49.0 296.258392 32.0 356.992615 30.0 392.317596 50.0 410.327087 112.0 411.330292 38.0 420.259705 30.0 428.338013 51.0 521.59198 31.0 590.390381 193.0 591.392212 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348014 PEPMASS=947.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381214-01_C21H30O12_beta-D-Glucopyranoside, 2-hydroxy-4-(2-propen-1-yl)phenyl 6-O-beta-D-glucopyranosyl- (delta mass: 474.1737 Da; putative annotation: N/A; putative formula: C21H30O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_RA12_01_8262:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348014 SCANS=26475 149.060699 999.0 150.063904 28.0 161.045807 10.0 179.056702 15.0 221.066696 11.0 323.100403 43.0 473.167389 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348015 PEPMASS=402.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 61.3411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:3153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348015 SCANS=26476 59.012501 98.0 60.015701 13.0 71.012398 46.0 72.015701 13.0 87.007401 13.0 89.022903 161.0 90.026299 39.0 101.023003 41.0 102.026398 15.0 113.0233 37.0 114.026604 20.0 119.033501 78.0 120.037003 36.0 131.0336 15.0 143.034103 29.0 144.037201 17.0 161.044907 44.0 162.047806 34.0 179.055695 192.0 180.058701 153.0 281.247711 16.0 341.108185 176.0 342.111389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348016 PEPMASS=371.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 46.0025 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC5_neg:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348016 SCANS=26477 93.0345 50.0 101.041397 12.0 119.030502 13.0 119.050301 635.0 120.052803 61.0 147.045395 100.0 163.040497 999.0 164.043503 102.0 165.055099 41.0 180.006699 17.0 325.093201 75.0 326.100098 29.0 327.107697 43.0 371.267303 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348017 PEPMASS=1043.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 702.2516 Da; putative annotation: N/A; putative formula: C27H46N2O17S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348017 SCANS=26478 59.012402 312.0 69.032898 73.0 70.785202 15.0 71.012299 180.0 72.991402 20.0 73.027901 34.0 79.6315 15.0 84.242599 20.0 85.027802 26.0 85.718803 17.0 87.007202 158.0 89.022903 350.0 95.048698 181.0 96.051697 25.0 97.028297 25.0 99.080002 74.0 100.858398 15.0 101.022903 228.0 101.275497 16.0 113.023201 83.0 113.095802 22.0 119.0336 171.0 121.064598 137.0 125.0233 117.0 125.095802 399.0 131.033798 66.0 136.015503 18.0 137.022797 17.0 143.0336 41.0 143.106506 999.0 147.080002 46.0 161.044403 106.0 163.313202 22.0 169.086105 126.0 179.054993 121.0 187.096695 471.0 191.070496 24.0 219.065994 64.0 221.065704 94.0 295.855499 20.0 323.099304 82.0 339.087708 21.0 340.098999 26.0 341.342407 20.0 369.098114 513.0 369.144104 30.0 485.14621 31.0 519.660889 19.0 789.251404 20.0 913.516418 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348018 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 8.0216 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:2780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348018 SCANS=26479 17.6623 17.0 41.3008 30.0 41.9981 111.0 44.997799 42.0 50.0023 84.0 55.018501 78.0 59.013802 53.0 60.856098 22.0 65.998497 38.0 72.991997 90.0 78.028702 80.0 78.986298 143.0 79.424103 29.0 79.958702 46.0 82.9617 77.0 87.008698 57.0 92.051102 88.0 92.302902 17.0 93.054703 37.0 101.93 59.0 126.009903 585.0 126.174103 14.0 126.237099 18.0 134.044006 25.0 134.061295 999.0 134.207199 15.0 134.277405 14.0 134.320496 14.0 134.368896 16.0 134.458298 16.0 134.572601 14.0 134.865906 15.0 135.063507 64.0 135.429092 20.0 137.039597 48.0 138.134293 14.0 140.012207 36.0 140.932007 40.0 152.014297 50.0 153.021896 89.0 159.8927 52.0 177.0448 48.0 177.340607 14.0 177.408798 23.0 177.7379 23.0 177.780807 13.0 177.901901 57.0 178.057602 63.0 178.260498 32.0 178.3367 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348019 PEPMASS=878.649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 699.5925 Da; putative annotation: N/A; putative formula: C44H73N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:4199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348019 SCANS=26480 50.577202 19.0 59.010201 29.0 59.013302 999.0 61.587601 21.0 63.775101 23.0 65.666397 21.0 71.013199 626.0 72.9925 27.0 73.028603 23.0 78.938599 22.0 80.599602 22.0 83.013496 25.0 85.029602 81.0 86.980598 24.0 87.008301 31.0 89.024399 857.0 93.7808 23.0 100.960899 88.0 101.024498 617.0 113.025002 317.0 119.034897 383.0 125.400398 26.0 131.035202 35.0 143.035202 107.0 161.025208 34.0 161.046494 37.0 179.057602 173.0 217.1539 25.0 219.029694 33.0 335.942596 25.0 337.347504 257.0 356.818695 29.0 362.309204 24.0 365.343292 31.0 383.350403 81.0 384.585114 27.0 408.384888 29.0 438.399506 652.0 680.622681 29.0 842.690186 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348020 PEPMASS=207.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.9422 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Ctrl_F5_2:scan:4896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348020 SCANS=26481 75.007401 295.0 89.023003 45.0 90.784302 47.0 103.891197 48.0 104.138298 50.0 105.017998 68.0 108.0541 44.0 113.768303 48.0 118.544197 46.0 121.800598 41.0 135.023499 62.0 135.028793 999.0 136.031799 54.0 145.812698 43.0 157.903503 51.0 164.070908 63.0 172.397003 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348021 PEPMASS=843.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DAMP (delta mass: 513.1284 Da; putative annotation: N/A; putative formula: C26H19N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Nov_m15:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348021 SCANS=26482 69.674698 23.0 69.678802 43.0 78.954803 999.0 96.9589 29.0 96.968697 177.0 110.034897 42.0 125.034698 106.0 127.050102 11.0 128.034607 13.0 134.046494 182.0 145.097305 13.0 158.924698 15.0 176.994797 69.0 195.005997 169.0 256.961487 14.0 306.050201 35.0 321.05011 13.0 330.061096 135.0 601.092224 11.0 619.105896 12.0 717.153625 15.0 843.188477 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348022 PEPMASS=515.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 336.1942 Da; putative annotation: (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348022 SCANS=26483 57.0336 422.0 59.009399 33.0 59.012798 999.0 67.054298 38.0 69.033501 68.0 71.012802 327.0 73.028397 63.0 81.0336 68.0 83.012703 28.0 83.049202 573.0 85.028198 71.0 87.007599 47.0 89.023399 366.0 93.033401 27.0 93.069702 44.0 95.049103 192.0 97.064796 58.0 101.0233 402.0 107.085701 41.0 109.064796 105.0 111.043999 46.0 111.080803 28.0 113.023598 177.0 119.034302 107.0 119.085503 96.0 121.065002 46.0 121.101402 258.0 123.080399 37.0 129.054794 107.0 133.101501 270.0 137.0961 50.0 141.055099 32.0 143.033798 27.0 147.117096 62.0 161.044693 147.0 161.0961 44.0 163.096405 33.0 163.112106 987.0 176.1194 36.0 179.055603 42.0 189.127701 50.0 199.149307 56.0 201.164505 198.0 217.159698 345.0 219.512604 75.0 243.138901 58.0 245.154404 142.0 253.092896 347.0 261.149414 294.0 279.159607 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348023 PEPMASS=535.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carprofen (delta mass: 263.3366 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:14477 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348023 SCANS=26484 51.948799 141.0 54.091702 154.0 54.9076 128.0 60.4356 142.0 64.555702 150.0 65.8619 156.0 94.980301 365.0 101.241997 161.0 112.370903 141.0 119.479797 173.0 121.632599 154.0 145.8797 158.0 201.236603 190.0 201.832199 174.0 237.977905 155.0 245.761597 173.0 267.978485 173.0 280.341797 187.0 284.932312 187.0 303.319885 241.0 342.061615 190.0 420.905609 171.0 430.766815 171.0 445.682007 186.0 446.234711 171.0 446.395508 163.0 447.474792 157.0 489.379608 505.0 490.38031 253.0 491.375305 999.0 502.049286 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348024 PEPMASS=670.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 491.4722 Da; putative annotation: N/A; putative formula: C32H61NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348024 SCANS=26485 59.014 999.0 62.748699 16.0 70.210999 16.0 71.014 436.0 71.016296 31.0 73.0298 38.0 79.957603 547.0 80.965401 69.0 83.014198 33.0 85.0298 34.0 89.024597 618.0 100.933899 95.0 101.024696 417.0 113.024803 230.0 119.035301 230.0 127.001701 47.0 130.944702 76.0 131.035706 22.0 141.017395 117.0 143.0354 46.0 161.046204 53.0 165.131699 17.0 179.056595 131.0 204.695297 18.0 212.609695 16.0 223.021301 20.0 223.207703 21.0 237.142899 16.0 241.216995 19.0 266.250092 85.0 282.244598 23.0 462.469391 22.0 478.463196 23.0 510.490204 203.0 636.476074 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348025 PEPMASS=878.712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 699.656 Da; putative annotation: N/A; putative formula: C32H77N17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:31026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348025 SCANS=26486 55.5154 62.0 59.014 931.0 61.9487 55.0 67.202797 65.0 70.8172 57.0 71.014 334.0 76.821999 61.0 83.014099 82.0 83.297897 64.0 86.061401 118.0 89.024696 367.0 99.009003 437.0 100.016899 999.0 100.385803 62.0 101.024696 344.0 110.190498 56.0 113.024696 75.0 115.275101 62.0 119.0354 158.0 125.061203 97.0 127.077003 85.0 141.017197 319.0 151.077103 248.0 157.087006 96.0 163.349792 58.0 165.126297 59.0 169.087494 250.0 178.048996 268.0 179.056396 62.0 189.546494 59.0 223.762405 61.0 224.645203 60.0 265.255188 107.0 267.269287 64.0 630.584717 956.0 810.647827 180.0 827.549805 70.0 878.615417 94.0 878.712524 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348026 PEPMASS=633.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.1545 Da; putative annotation: N/A; putative formula: C25H27O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F7_103:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348026 SCANS=26487 52.7981 30.0 57.033699 36.0 59.012901 355.0 60.275501 27.0 60.564899 32.0 61.921902 26.0 65.763603 30.0 67.182404 29.0 71.0131 273.0 71.0242 46.0 72.521301 31.0 73.028702 45.0 80.296501 30.0 84.752197 33.0 85.028801 53.0 87.480301 36.0 89.024002 378.0 95.013298 30.0 96.650902 30.0 97.003899 296.0 101.024101 225.0 113.0243 185.0 114.030701 166.0 119.035004 108.0 126.952904 37.0 131.035797 42.0 133.050507 39.0 143.034805 83.0 151.061295 61.0 157.036407 530.0 161.045807 62.0 179.055603 143.0 182.649506 32.0 193.756699 32.0 202.611603 31.0 203.992599 39.0 221.066696 82.0 222.025208 75.0 313.114288 97.0 337.062714 80.0 475.166595 999.0 625.108215 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348027 PEPMASS=289.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val (delta mass: 71.9851 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348027 SCANS=26488 55.3339 13.0 56.5144 15.0 57.4436 14.0 73.039497 87.0 74.023499 95.0 75.058197 15.0 78.957603 69.0 84.007599 26.0 87.054901 24.0 88.039101 52.0 91.797501 24.0 91.803101 34.0 96.044296 20.0 96.289597 16.0 100.002602 17.0 100.0392 21.0 100.485199 14.0 102.9842 15.0 114.018204 24.0 116.070602 635.0 116.078796 31.0 128.033707 25.0 129.102295 637.0 130.896103 27.0 132.044296 25.0 157.097702 24.0 157.123596 14.0 158.891495 35.0 168.027496 16.0 169.097198 20.0 170.881393 20.0 170.8927 197.0 172.889404 107.0 173.0923 999.0 183.077301 32.0 188.902695 19.0 199.998993 32.0 200.139404 21.0 201.087799 68.0 217.119095 82.0 228.851898 36.0 230.849503 84.0 244.130005 24.0 252.944199 19.0 253.082199 23.0 254.086304 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348028 PEPMASS=223.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Grevillic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348028 SCANS=26489 107.048798 10.0 134.036102 26.0 135.043793 999.0 136.047104 40.0 179.033905 84.0 223.024094 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348029 PEPMASS=422.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 38.9757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_E:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348029 SCANS=26490 59.012299 14.0 71.012299 21.0 71.695297 18.0 74.989403 19.0 86.989502 36.0 99.9244 17.0 115.919296 37.0 116.9272 49.0 134.046097 999.0 135.0504 102.0 171.952393 22.0 176.037704 28.0 188.037796 47.0 248.059692 24.0 285.984497 21.0 383.114899 76.0 384.116913 31.0 385.112396 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348030 PEPMASS=462.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.0287 Da; putative annotation: N/A; putative formula: C11H13NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348030 SCANS=26491 71.013901 18.0 75.008698 37.0 85.0299 175.0 86.417603 11.0 87.008698 29.0 95.014397 102.0 97.040802 33.0 99.009201 72.0 103.0037 27.0 110.036301 14.0 113.025002 504.0 115.003799 13.0 117.019501 36.0 122.036301 11.0 126.031502 46.0 129.019699 30.0 175.025803 118.0 182.058304 123.0 358.091492 999.0 394.06839 604.0 462.057312 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348031 PEPMASS=234.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 76.06 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_2243_1_TP1_1_R3:scan:4045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348031 SCANS=26492 57.428299 20.0 72.992203 49.0 74.023697 56.0 86.023598 215.0 86.0429 23.0 96.007797 42.0 100.002899 84.0 108.989601 25.0 112.039597 37.0 114.011398 17.0 114.0186 999.0 118.049797 95.0 130.013596 306.0 131.0896 38.0 133.013306 35.0 140.033493 34.0 148.040298 26.0 158.008408 113.0 158.044693 70.0 166.993607 25.0 172.023697 25.0 189.384598 22.0 190.035095 46.0 193.9897 24.0 194.345901 27.0 194.987305 49.0 214.992996 73.0 233.153595 51.0 234.059906 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348032 PEPMASS=456.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 258.147 Da; putative annotation: N/A; putative formula: C13H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348032 SCANS=26493 73.028099 31.0 80.049202 11.0 81.033096 73.0 82.028397 371.0 83.048897 29.0 84.007599 12.0 84.044098 40.0 85.028099 57.0 87.043701 19.0 92.049103 45.0 94.028397 106.0 95.012398 13.0 98.059799 16.0 107.036201 38.0 108.044098 848.0 109.028198 22.0 110.0233 37.0 110.059799 42.0 111.043999 18.0 112.039001 244.0 123.080299 17.0 124.039001 69.0 126.054604 53.0 129.054199 15.0 136.039093 999.0 139.111099 14.0 153.127304 33.0 165.127396 10.0 177.127502 13.0 181.122894 13.0 183.138397 23.0 195.137695 16.0 197.117493 144.0 198.039902 159.0 227.128296 35.0 239.128799 17.0 257.114685 11.0 257.139099 188.0 368.214294 13.0 413.21521 31.0 456.269409 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348033 PEPMASS=731.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 552.4688 Da; putative annotation: N/A; putative formula: C33H64N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_B_Nov_m35:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348033 SCANS=26494 59.008701 689.0 69.802498 51.0 71.0084 413.0 72.987999 30.0 78.954803 621.0 85.026199 70.0 87.005898 31.0 89.021599 335.0 95.012398 28.0 96.968697 29.0 99.924896 14.0 101.023499 232.0 113.023399 135.0 119.034103 142.0 131.034103 16.0 140.011002 43.0 143.034103 43.0 152.995102 194.0 161.044296 28.0 171.005203 16.0 179.055893 73.0 225.222305 163.0 227.201294 26.0 253.217407 111.0 254.219604 14.0 255.232803 999.0 256.236206 151.0 271.227386 65.0 279.232513 16.0 281.248596 741.0 282.251801 279.0 283.264008 104.0 293.211395 16.0 295.22641 15.0 301.217102 16.0 303.233002 45.0 309.279999 151.0 310.283691 63.0 311.294586 47.0 325.184998 27.0 326.232697 14.0 326.270111 369.0 327.231598 36.0 327.272491 50.0 401.246094 24.0 552.501282 15.0 570.508728 39.0 729.562622 44.0 730.585327 65.0 731.518372 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348034 PEPMASS=550.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 324.1317 Da; putative annotation: N/A; putative formula: C15H20N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_0_tech2-neg:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348034 SCANS=26495 280.124207 18.0 321.120697 22.0 322.172699 13.0 323.125092 56.0 324.162689 19.0 349.083496 120.0 350.089813 97.0 351.119995 16.0 478.19809 56.0 479.227905 30.0 504.180695 160.0 505.197601 173.0 506.199188 999.0 507.22879 107.0 521.277893 10.0 527.851624 10.0 531.44928 19.0 532.487427 22.0 549.417419 296.0 550.315125 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348035 PEPMASS=566.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Migrastatin (delta mass: 78.032 Da; putative annotation: N/A; putative formula: C3H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348035 SCANS=26496 58.028301 183.0 59.967098 73.0 61.987 82.0 71.6521 64.0 76.113503 72.0 79.788902 57.0 81.287697 88.0 85.028198 206.0 97.064697 111.0 121.064598 123.0 158.977402 90.0 176.315002 97.0 180.066101 202.0 194.627197 74.0 210.113403 334.0 231.138397 100.0 255.702896 76.0 278.962006 80.0 290.1763 999.0 302.954895 87.0 327.614288 84.0 406.150604 78.0 488.265594 132.0 520.29248 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348036 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348036 SCANS=26497 57.0331 24.0 59.012501 171.0 63.9254 11.0 67.0177 12.0 69.033096 25.0 71.012497 103.0 71.072899 11.0 72.991898 23.0 73.028099 16.0 75.007202 92.0 79.237198 10.0 85.028099 221.0 85.469704 12.0 87.007401 74.0 89.023003 25.0 89.222298 10.0 95.012398 63.0 96.958702 45.0 97.028099 58.0 99.007103 89.0 109.028397 16.0 113.023003 153.0 115.002502 38.0 117.018204 29.0 135.0439 48.0 145.028305 39.0 146.036499 27.0 159.044205 93.0 161.022903 36.0 162.031403 27.0 163.039001 999.0 169.065094 18.0 171.044296 20.0 172.052002 84.0 175.024307 29.0 186.067703 35.0 187.075394 78.0 189.054398 61.0 197.060303 39.0 200.047394 170.0 213.055405 16.0 215.054092 13.0 215.070801 719.0 259.061401 857.0 259.096405 80.0 339.018311 65.0 339.071289 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348037 PEPMASS=342.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.4579 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348037 SCANS=26498 41.003601 44.0 43.017399 88.0 44.998402 121.0 59.013302 732.0 60.016102 270.0 69.0327 44.0 71.014297 908.0 71.798103 22.0 72.013802 177.0 72.880997 22.0 73.0298 837.0 74.031303 303.0 74.989601 22.0 79.0233 22.0 80.022102 22.0 81.033501 88.0 82.0411 44.0 83.012703 156.0 84.014503 66.0 85.0326 66.0 86.0373 22.0 87.007301 171.0 88.010399 44.0 89.025803 999.0 89.7593 22.0 90.025803 348.0 95.010696 44.0 96.020203 44.0 97.028099 464.0 98.032997 233.0 101.023499 852.0 102.026001 279.0 113.025002 269.0 114.028297 268.0 115.042 44.0 116.043503 88.0 119.032799 123.0 120.036201 88.0 125.028099 88.0 126.027901 88.0 131.0354 66.0 132.041199 66.0 143.040604 88.0 144.042496 22.0 161.053406 66.0 162.0466 44.0 179.060593 44.0 180.0625 66.0 221.074905 66.0 222.078995 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348038 PEPMASS=329.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 150.0614 Da; putative annotation: N/A; putative formula: C8H10N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:6064 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348038 SCANS=26499 52.7551 16.0 56.937199 19.0 66.669899 18.0 69.5522 19.0 75.008202 46.0 105.099403 26.0 108.0214 36.0 114.482903 20.0 115.003799 19.0 123.045097 84.0 135.002899 20.0 135.0298 999.0 135.044907 109.0 136.033203 76.0 138.011398 20.0 145.393799 24.0 152.0112 28.0 161.024506 30.0 163.1073 23.0 167.034698 220.0 169.013901 51.0 174.873596 24.0 179.035004 70.0 192.514496 22.0 213.868896 24.0 269.533386 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348039 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 140.0837 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348039 SCANS=26500 59.013699 450.0 59.015598 29.0 59.016399 15.0 71.013802 164.0 83.013802 18.0 85.029503 56.0 89.024399 134.0 95.013901 19.0 101.024399 109.0 113.024498 67.0 119.035004 91.0 125.024498 35.0 139.076508 101.0 157.087204 16.0 161.045593 21.0 173.501099 14.0 202.078796 76.0 202.095795 20.0 202.100693 11.0 277.129303 35.0 319.139801 999.0 319.159698 13.0 319.173615 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348040 PEPMASS=161.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Hexanetriol (delta mass: 28.0312 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C6:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348040 SCANS=26501 54.0238 12.0 57.033501 11.0 58.005299 32.0 59.0103 20.0 59.0131 286.0 61.759499 11.0 68.029999 11.0 69.0849 12.0 71.013199 41.0 72.992599 16.0 73.028801 88.0 85.028999 58.0 89.024002 22.0 89.067398 11.0 99.0084 18.0 99.080902 20.0 113.097 115.0 114.495102 14.0 115.076401 55.0 125.096802 22.0 127.076302 74.0 129.091904 999.0 131.034805 30.0 141.091797 98.0 143.1073 22.0 157.430603 15.0 160.8918 24.0 161.045807 21.0 161.096893 18.0 161.1185 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348041 PEPMASS=528.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 349.1452 Da; putative annotation: N/A; putative formula: C19H20N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348041 SCANS=26502 59.014198 999.0 60.5779 47.0 71.014297 371.0 73.029999 231.0 83.013802 89.0 85.029999 140.0 89.024803 324.0 101.024803 401.0 113.025299 171.0 116.929497 216.0 119.036102 151.0 125.0252 55.0 126.989899 60.0 128.098007 57.0 161.046799 118.0 237.150497 64.0 243.002197 75.0 281.178711 146.0 285.04129 786.0 325.021912 517.0 352.970703 79.0 353.016998 307.0 367.032715 302.0 370.235901 53.0 379.033508 123.0 381.012085 180.0 395.030212 62.0 399.204407 65.0 423.025604 100.0 453.189911 101.0 483.056793 615.0 483.219604 87.0 485.207214 225.0 497.172699 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348042 PEPMASS=255.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 97.2324 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project02_P_A_QC_NIST_L_012_NEG_29Mar17_Lola-WCSH7906:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348042 SCANS=26503 87.114403 131.0 97.189697 29.0 112.958397 49.0 135.147202 31.0 139.079697 53.0 141.050903 23.0 149.126404 56.0 153.1306 36.0 154.141907 38.0 155.167206 41.0 157.093704 98.0 157.996902 142.0 167.240204 367.0 169.427902 17.0 172.985001 257.0 179.231201 37.0 181.263199 21.0 184.012207 51.0 185.337601 74.0 193.188507 227.0 194.731598 65.0 195.331604 205.0 197.218903 86.0 209.3405 43.0 211.237701 999.0 211.995193 48.0 213.081207 71.0 225.112595 122.0 237.220398 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348043 PEPMASS=236.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 46.0545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.ve._2-A,5_01_16862:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348043 SCANS=26504 53.0275 106.0 53.691601 75.0 56.910999 62.0 61.206501 128.0 64.499702 81.0 69.644096 84.0 69.9272 97.0 73.681396 169.0 74.026604 84.0 78.732697 116.0 92.003998 119.0 92.949699 91.0 99.077103 66.0 100.138496 94.0 101.957001 119.0 125.193604 62.0 135.240204 112.0 143.671707 72.0 149.056503 109.0 151.707397 62.0 160.288895 97.0 172.690201 75.0 173.534897 125.0 177.088593 493.0 190.045593 140.0 190.095993 153.0 191.102005 265.0 192.113693 999.0 192.995193 75.0 193.116394 112.0 194.000107 125.0 201.0867 128.0 204.841507 62.0 208.0522 75.0 210.561203 78.0 217.082397 490.0 218.050705 103.0 218.105103 100.0 219.095795 100.0 220.925507 131.0 235.043106 75.0 235.992798 125.0 236.110703 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348044 PEPMASS=455.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 279.9752 Da; putative annotation: N/A; putative formula: C4H10O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:9963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348044 SCANS=26505 57.0331 118.0 59.012501 363.0 61.987 107.0 62.9627 329.0 71.012497 393.0 72.991699 218.0 73.028198 60.0 74.0233 77.0 75.007401 448.0 78.957703 695.0 80.973297 481.0 85.028099 878.0 87.007401 158.0 89.023003 130.0 91.792999 55.0 94.979103 43.0 95.012497 182.0 96.958702 90.0 99.007301 228.0 101.023201 62.0 103.002296 144.0 113.023102 966.0 113.030602 64.0 114.026398 83.0 115.002899 45.0 117.018097 62.0 129.0177 68.0 133.013107 103.0 148.999802 105.0 154.995605 51.0 157.012405 72.0 159.117096 174.0 175.023804 142.0 193.0345 131.0 218.989197 42.0 238.994797 103.0 242.981506 108.0 264.99469 99.0 273.112396 63.0 287.221985 105.0 339.667603 40.0 355.167114 368.0 356.171112 52.0 381.157501 45.0 385.177887 469.0 386.183685 91.0 397.210297 58.0 449.150299 999.0 450.153198 206.0 455.226898 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348045 PEPMASS=385.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 234.0488 Da; putative annotation: N/A; putative formula: C7H10N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348045 SCANS=26506 57.193199 30.0 59.012699 285.0 61.983601 41.0 61.987301 999.0 68.467499 31.0 71.012802 225.0 73.028503 32.0 85.028397 50.0 87.007401 40.0 89.0233 513.0 91.038902 33.0 93.943497 37.0 94.0289 168.0 101.0233 290.0 113.023499 171.0 119.033897 117.0 128.035202 41.0 131.033798 126.0 133.049805 66.0 143.034805 36.0 149.044296 80.0 159.025894 36.0 161.045395 168.0 179.054794 51.0 222.569199 29.0 223.080994 117.0 223.108307 242.0 223.459702 33.0 237.027298 35.0 253.092697 604.0 293.95929 33.0 339.114685 44.0 385.133209 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348046 PEPMASS=477.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 328.1163 Da; putative annotation: N/A; putative formula: C18H21N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B5p:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348046 SCANS=26507 53.019299 11.0 58.004601 11.0 58.9977 10.0 59.012402 283.0 69.033096 19.0 71.012299 293.0 73.028 41.0 75.007103 10.0 81.033096 18.0 83.012299 13.0 85.028 28.0 88.996101 13.0 89.022903 430.0 97.028 45.0 99.007301 88.0 101.023003 93.0 113.023102 47.0 115.038803 35.0 119.033798 10.0 125.023102 269.0 126.026604 10.0 127.038803 10.0 131.033798 76.0 143.033905 18.0 149.044403 96.0 153.018204 34.0 161.044601 16.0 168.041794 95.0 183.065201 28.0 191.055405 75.0 233.066406 262.0 234.069901 13.0 292.927612 16.0 293.088196 999.0 294.091797 60.0 307.104095 18.0 477.161804 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348047 PEPMASS=829.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.5489 Da; putative annotation: N/A; putative formula: C40H74O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348047 SCANS=26508 59.012699 935.0 70.926399 17.0 70.930603 42.0 71.012703 571.0 73.028397 16.0 78.957901 18.0 83.012802 18.0 85.028603 34.0 87.007896 30.0 89.023499 999.0 95.013 23.0 101.023598 718.0 113.023697 293.0 119.034401 321.0 131.0345 44.0 143.034607 64.0 149.045502 28.0 152.995407 42.0 161.045395 59.0 179.055893 59.0 235.080704 15.0 239.238205 38.0 253.093399 62.0 253.216095 22.0 254.096603 16.0 254.221497 13.0 255.233093 151.0 256.236603 74.0 280.264496 77.0 281.248108 281.0 282.251587 119.0 283.264099 299.0 284.267792 183.0 295.299896 56.0 308.257904 21.0 309.279785 184.0 310.283112 164.0 311.29541 33.0 312.299286 26.0 325.310486 73.0 327.231689 17.0 328.235992 24.0 341.304504 46.0 359.295685 12.0 366.337311 81.0 461.302002 19.0 576.565918 16.0 604.56842 425.0 622.580872 80.0 784.630981 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348048 PEPMASS=813.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.5543 Da; putative annotation: N/A; putative formula: C40H74O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348048 SCANS=26509 59.0126 499.0 62.658798 23.0 71.012703 321.0 73.028397 44.0 73.349503 35.0 84.454803 27.0 89.023499 515.0 90.026802 27.0 101.023598 349.0 113.023598 199.0 113.319504 27.0 119.034401 66.0 146.981003 27.0 152.995499 32.0 161.045502 96.0 164.654999 27.0 165.494797 25.0 170.320099 24.0 213.005096 26.0 217.264801 25.0 217.312698 31.0 235.082199 105.0 239.236694 43.0 255.728699 28.0 259.39389 32.0 265.341095 32.0 281.247101 54.0 283.263794 114.0 284.267792 38.0 302.966705 25.0 309.279388 999.0 592.23761 33.0 606.691711 30.0 633.60083 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348049 PEPMASS=831.665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.6092 Da; putative annotation: N/A; putative formula: C36H76N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348049 SCANS=26510 59.012699 914.0 60.016102 108.0 61.016998 74.0 71.012802 609.0 72.016098 99.0 72.992104 15.0 73.0168 44.0 73.028503 34.0 78.957901 178.0 83.012901 21.0 85.028503 58.0 86.032303 14.0 87.007797 39.0 89.023499 932.0 90.026802 157.0 91.027603 108.0 95.013 29.0 101.023598 704.0 102.027 149.0 103.027702 84.0 113.023697 302.0 114.027199 80.0 115.027901 37.0 119.034401 240.0 120.037804 60.0 121.038902 33.0 122.984802 19.0 131.0345 38.0 143.034698 58.0 144.038193 22.0 145.039505 17.0 149.044998 17.0 161.045303 57.0 162.048904 22.0 163.050095 16.0 168.042999 633.0 179.055801 45.0 340.330292 17.0 365.360413 21.0 621.602783 37.0 622.603577 39.0 623.607971 81.0 771.640503 999.0 785.661499 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348050 PEPMASS=467.659 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.6341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:3687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348050 SCANS=26511 71.013397 53.0 72.992699 46.0 73.028702 23.0 83.0131 11.0 85.028999 493.0 86.032204 22.0 89.023598 10.0 95.013298 162.0 96.016502 10.0 99.008102 17.0 101.023598 27.0 113.023804 999.0 114.027199 71.0 115.002899 21.0 122.060303 32.0 131.034103 48.0 133.013397 31.0 141.016098 57.0 142.019501 18.0 157.013596 13.0 160.063202 12.0 175.024002 179.0 176.027496 11.0 213.102295 89.0 227.117798 11.0 239.1185 11.0 241.133698 65.0 242.136703 22.0 253.133698 75.0 254.136795 15.0 267.113892 14.0 285.123413 454.0 286.126892 96.0 327.133514 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348051 PEPMASS=388.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.15 Da; putative annotation: N/A; putative formula: C7H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096953_n:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348051 SCANS=26512 54.842999 68.0 56.297298 75.0 59.012402 982.0 59.614899 64.0 59.987701 69.0 60.015701 91.0 62.513699 69.0 71.012299 759.0 72.015602 130.0 73.028 160.0 75.498802 76.0 78.328796 73.0 83.011902 75.0 85.027901 163.0 89.022903 999.0 96.958504 202.0 101.022903 790.0 101.958 80.0 102.026398 226.0 113.023003 364.0 114.026703 92.0 114.120399 81.0 119.0336 310.0 152.082397 103.0 159.857498 78.0 161.044998 111.0 162.048203 93.0 164.136597 82.0 169.151306 86.0 171.348297 94.0 215.909103 86.0 221.201996 90.0 226.1539 87.0 269.017395 244.0 285.730804 87.0 388.207703 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348052 PEPMASS=549.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid (delta mass: 275.1101 Da; putative annotation: N/A; putative formula: C22H13NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3061:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348052 SCANS=26513 120.043999 217.0 144.046494 17.0 159.079697 44.0 171.082596 18.0 189.091293 14.0 200.105194 225.0 212.104797 93.0 214.086594 22.0 230.117706 999.0 230.161407 18.0 274.106903 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348053 PEPMASS=503.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 328.1681 Da; putative annotation: N/A; putative formula: C13H24N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348053 SCANS=26514 55.0177 58.0 55.9091 12.0 55.912102 30.0 57.033298 188.0 59.0126 94.0 67.017601 14.0 68.996696 13.0 69.033096 10.0 71.012497 145.0 72.991798 63.0 73.028099 37.0 75.007401 831.0 83.012398 63.0 85.028099 776.0 87.007401 53.0 89.023003 16.0 95.012497 108.0 97.028198 17.0 99.007401 67.0 112.015297 26.0 113.023102 351.0 115.002502 32.0 116.010101 27.0 117.017998 29.0 129.018204 26.0 157.013306 23.0 175.023697 18.0 283.134705 33.0 309.150085 14.0 327.160004 87.0 381.17041 11.0 443.170685 16.0 485.18219 19.0 503.19281 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348054 PEPMASS=998.643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 819.5866 Da; putative annotation: N/A; putative formula: C47H81NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:6813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348054 SCANS=26515 59.013802 158.0 71.014 142.0 89.0243 377.0 101.024696 142.0 113.024696 114.0 119.035599 166.0 119.251503 52.0 141.611404 48.0 151.149597 184.0 169.123596 143.0 179.055298 115.0 195.139206 999.0 201.428406 55.0 253.217896 104.0 261.588806 56.0 311.171295 77.0 375.200012 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348055 PEPMASS=450.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 271.1505 Da; putative annotation: N/A; putative formula: C8H17N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:12644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348055 SCANS=26516 55.017601 11.0 57.0331 29.0 58.004501 29.0 59.012402 999.0 59.014801 13.0 60.015701 22.0 61.9869 62.0 71.012398 261.0 72.015602 12.0 72.991501 29.0 83.012398 16.0 85.028 50.0 89.023003 252.0 95.012497 27.0 99.043701 102.0 101.023003 135.0 112.984299 26.0 113.023003 67.0 119.033798 79.0 149.043198 12.0 150.953094 17.0 165.127808 46.0 174.955002 13.0 176.9617 21.0 178.976593 19.0 207.138306 100.0 208.141205 22.0 209.117599 296.0 210.120895 50.0 225.149094 98.0 246.943497 27.0 251.129593 56.0 258.790314 11.0 261.229614 11.0 269.139587 792.0 269.170105 13.0 270.143188 165.0 271.144989 15.0 278.444885 10.0 283.187988 12.0 287.151611 19.0 444.908813 11.0 449.203094 881.0 450.206512 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348056 PEPMASS=842.672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 663.6163 Da; putative annotation: N/A; putative formula: C42H81NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:7326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348056 SCANS=26517 59.012501 999.0 69.3918 30.0 71.012497 657.0 72.044296 20.0 72.991798 64.0 73.028198 25.0 83.012604 17.0 85.028099 122.0 87.0075 29.0 89.023102 442.0 95.012604 46.0 96.7817 13.0 101.023102 340.0 113.023003 185.0 119.024803 11.0 119.033501 241.0 131.033401 33.0 143.033493 65.0 149.044495 22.0 161.044495 43.0 179.054901 130.0 335.331207 13.0 337.347504 161.0 383.353394 77.0 408.384186 10.0 438.394989 749.0 439.399506 24.0 588.447571 10.0 662.609924 35.0 680.619019 80.0 842.673706 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348057 PEPMASS=320.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 141.0868 Da; putative annotation: N/A; putative formula: C2H7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348057 SCANS=26518 50.216202 17.0 55.0182 17.0 58.005402 24.0 59.013199 164.0 60.016399 33.0 71.013397 226.0 72.016701 58.0 72.992599 43.0 83.0131 24.0 83.466103 20.0 85.029099 52.0 86.0326 23.0 89.024101 120.0 90.027603 21.0 90.821602 18.0 101.024498 83.0 102.027802 29.0 113.0242 59.0 114.027702 33.0 119.035004 32.0 120.038399 37.0 125.024597 58.0 126.028198 30.0 139.076797 37.0 140.079697 68.0 150.049896 21.0 157.087997 20.0 193.013901 54.0 193.328506 20.0 194.0177 106.0 201.808594 24.0 209.935303 19.0 320.143188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348058 PEPMASS=906.612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 162.0567 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348058 SCANS=26519 78.958702 38.0 122.000999 16.0 140.011597 36.0 152.995697 53.0 178.285202 16.0 196.037903 29.0 281.249207 999.0 282.252808 13.0 283.264893 444.0 309.280701 18.0 419.258209 21.0 462.298187 12.0 480.312103 27.0 744.55957 70.0 906.612976 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348059 PEPMASS=970.726 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 791.6699 Da; putative annotation: N/A; putative formula: C54H85N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348059 SCANS=26520 51.659599 83.0 55.002499 76.0 59.013599 999.0 71.013603 469.0 84.467697 87.0 85.029198 118.0 89.0242 743.0 101.024399 457.0 113.0242 266.0 116.507004 80.0 119.035004 171.0 152.929596 96.0 155.970306 70.0 158.178696 78.0 161.0448 83.0 167.539993 81.0 178.285095 295.0 179.056 110.0 226.895004 83.0 324.259186 86.0 328.780914 87.0 390.377686 116.0 625.980225 97.0 789.426514 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348060 PEPMASS=675.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 496.4497 Da; putative annotation: N/A; putative formula: C32H64O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348060 SCANS=26521 59.012798 780.0 70.441002 46.0 71.012802 688.0 73.028397 94.0 74.091698 45.0 78.016296 39.0 85.028198 80.0 89.023399 611.0 98.723396 46.0 99.008003 57.0 101.0233 465.0 105.946503 47.0 113.0233 313.0 119.033997 274.0 119.838997 40.0 121.571198 45.0 133.199203 45.0 143.033905 56.0 161.044601 168.0 175.039093 140.0 237.222198 145.0 269.248596 150.0 303.278198 92.0 381.032288 46.0 431.42569 999.0 432.428497 418.0 433.432892 69.0 437.437195 161.0 438.440094 68.0 449.436798 326.0 450.439514 114.0 467.446106 80.0 468.453308 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348061 PEPMASS=723.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of THYROTROPIN RELEASING HORMONE (delta mass: 362.1715 Da; putative annotation: [Glu1] TRH; putative formula: C16H22N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_F:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348061 SCANS=26522 58.028198 36.0 67.028702 53.0 108.055496 101.0 113.070702 18.0 127.050201 42.0 132.055603 167.0 135.055298 14.0 167.045395 194.0 179.045502 48.0 189.114304 26.0 203.093399 999.0 204.076996 20.0 204.0961 30.0 219.087494 21.0 233.104202 41.0 247.083801 304.0 248.087494 15.0 263.115112 133.0 343.152802 56.0 361.163391 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348062 PEPMASS=274.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 99.0677 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_18:scan:4208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348062 SCANS=26523 50.793999 19.0 56.0182 19.0 57.033401 24.0 58.941601 19.0 59.012798 119.0 71.012703 273.0 71.232498 19.0 72.991798 41.0 74.0233 25.0 75.007599 400.0 77.572098 19.0 80.013 71.0 80.963402 34.0 85.028397 470.0 87.007698 155.0 89.0233 53.0 95.012604 83.0 99.007599 194.0 103.002403 74.0 113.023201 848.0 114.026497 27.0 115.002502 47.0 116.0103 36.0 116.034302 26.0 117.018402 102.0 129.018097 66.0 130.085999 195.0 156.065201 21.0 157.014206 28.0 172.097198 163.0 175.023499 129.0 254.985992 81.0 256.081909 97.0 258.961304 40.0 274.005096 34.0 274.092804 999.0 274.125488 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348063 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 199.013 Da; putative annotation: N/A; putative formula: C8HN5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348063 SCANS=26524 73.028 11.0 78.957497 449.0 80.048897 13.0 81.033096 56.0 82.028297 305.0 83.048698 11.0 84.0438 32.0 85.028099 37.0 92.049004 46.0 94.028297 85.0 95.012199 12.0 98.059601 11.0 101.022903 268.0 107.036201 36.0 108.043999 723.0 109.027901 13.0 110.023399 29.0 110.059799 25.0 110.983803 999.0 111.043701 10.0 112.038902 190.0 124.039001 67.0 126.054497 39.0 134.024002 12.0 136.039001 776.0 145.012894 328.0 198.039795 117.0 207.042496 23.0 251.032501 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348064 PEPMASS=559.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sibiricose A5 (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348064 SCANS=26525 59.013901 71.0 71.014 13.0 73.029503 32.0 87.008797 25.0 89.024498 29.0 101.0243 33.0 113.024498 21.0 132.021698 46.0 134.037506 47.0 160.0168 439.0 161.020599 10.0 175.040298 999.0 176.043198 25.0 193.051193 86.0 323.098114 11.0 337.090607 34.0 341.111298 20.0 383.119598 29.0 559.16803 116.0 559.299194 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348065 PEPMASS=607.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.1271 Da; putative annotation: N/A; putative formula: C24H16N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348065 SCANS=26526 50.1091 15.0 58.987301 15.0 59.0135 29.0 65.426201 17.0 75.008499 33.0 82.537498 17.0 85.029404 70.0 86.9795 18.0 87.008698 26.0 95.013496 36.0 99.008698 59.0 103.003304 38.0 113.016502 12.0 113.024399 379.0 117.018898 23.0 127.040001 34.0 129.019394 24.0 139.225098 22.0 156.801804 25.0 175.024597 131.0 195.051804 23.0 202.369003 22.0 226.568604 21.0 251.842194 21.0 260.024109 33.0 303.043304 17.0 303.072388 999.0 506.98761 24.0 580.343872 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348066 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-arabinofuranoside (delta mass: 160.1101 Da; putative annotation: N/A; putative formula: C8H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A10:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348066 SCANS=26527 58.696701 36.0 58.724602 30.0 76.736504 38.0 79.794998 39.0 99.120903 40.0 109.0299 77.0 125.024597 81.0 137.024704 149.0 179.035599 72.0 203.072205 69.0 205.051407 86.0 225.948502 47.0 244.046204 39.0 245.080704 195.0 269.068787 50.0 289.071686 999.0 313.887787 38.0 343.798187 38.0 389.753601 40.0 406.127197 45.0 411.397888 36.0 421.113708 78.0 532.146179 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348067 PEPMASS=361.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 102.07 Da; putative annotation: N/A; putative formula: C4H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348067 SCANS=26528 52.255501 50.0 52.374699 54.0 57.594898 52.0 62.080101 65.0 69.033096 57.0 71.012802 130.0 78.9179 256.0 78.957901 307.0 80.915901 158.0 80.964302 69.0 85.028702 107.0 87.007698 177.0 89.023598 84.0 91.815498 230.0 92.9272 148.0 94.924301 91.0 96.959099 999.0 96.968803 132.0 98.060204 82.0 98.955101 121.0 101.023697 129.0 110.975098 267.0 113.024399 86.0 127.774902 62.0 138.970093 92.0 152.996002 64.0 158.934402 70.0 162.839096 82.0 170.046097 75.0 190.283295 71.0 206.790497 94.0 215.353897 66.0 216.086899 63.0 218.867905 194.0 240.877594 128.0 241.005798 69.0 250.740707 96.0 253.5513 79.0 259.016602 74.0 281.758606 107.0 287.927399 212.0 289.9245 103.0 325.115997 105.0 361.044189 422.0 361.087402 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348068 PEPMASS=169.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CREATININE (delta mass: 57.0313 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348068 SCANS=26529 56.016102 169.0 56.981701 68.0 66.036301 92.0 83.025101 62.0 97.042099 134.0 97.064301 134.0 110.025101 47.0 112.027702 598.0 112.040298 48.0 125.035103 202.0 125.071999 152.0 134.956894 210.0 169.099701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348069 PEPMASS=569.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 420.1426 Da; putative annotation: N/A; putative formula: C24H25N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348069 SCANS=26530 59.009701 33.0 59.012402 501.0 71.012398 377.0 73.028099 191.0 80.350304 20.0 85.027901 32.0 86.918098 23.0 87.007202 75.0 89.017799 37.0 89.023003 482.0 96.968102 27.0 101.022903 100.0 113.023102 66.0 125.096397 52.0 131.034195 58.0 135.044006 297.0 137.059799 39.0 139.039001 44.0 143.033493 29.0 149.044601 37.0 165.054596 123.0 169.085907 58.0 175.039001 37.0 181.049301 198.0 183.067703 22.0 188.443893 24.0 189.054092 45.0 195.065399 72.0 199.133301 71.0 209.081299 33.0 235.060806 28.0 243.123901 362.0 311.144501 27.0 328.094788 56.0 341.104309 103.0 343.120209 186.0 356.125885 234.0 371.150208 999.0 407.135406 43.0 493.174286 45.0 550.689392 28.0 569.249817 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348070 PEPMASS=267.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TYRAMINE (delta mass: 131.0206 Da; putative annotation: N/A; putative formula: C4H5NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348070 SCANS=26531 74.025597 41.0 107.047501 423.0 119.046097 105.0 131.045105 165.0 136.079697 84.0 180.065704 290.0 193.097397 334.0 237.0896 999.0 267.093292 509.0 267.102905 216.0 267.139709 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348071 PEPMASS=735.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 556.4899 Da; putative annotation: N/A; putative formula: C27H60N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348071 SCANS=26532 59.013901 918.0 71.013802 402.0 76.978897 160.0 85.029701 160.0 89.024498 872.0 101.024803 379.0 113.024696 354.0 119.0355 584.0 130.050995 999.0 134.021301 178.0 134.451202 165.0 179.055496 162.0 253.217804 402.0 338.350586 190.0 342.265808 385.0 343.2677 243.0 459.029205 189.0 462.611115 193.0 527.683777 168.0 721.182129 173.0 735.274414 671.0 735.543213 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348072 PEPMASS=743.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 564.4528 Da; putative annotation: N/A; putative formula: C34H56N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348072 SCANS=26533 59.013802 626.0 60.0172 46.0 71.013901 302.0 75.870796 38.0 78.392899 40.0 81.133797 34.0 89.0243 524.0 90.028 62.0 96.334503 33.0 101.024498 356.0 101.454002 34.0 113.0242 161.0 114.028297 51.0 119.034798 345.0 120.038399 62.0 120.526299 36.0 131.035202 41.0 143.035599 63.0 178.884003 82.0 179.056396 80.0 196.895294 371.0 211.206894 106.0 212.211197 52.0 219.3573 34.0 253.217102 77.0 257.212006 53.0 281.249786 45.0 288.056396 35.0 312.253815 443.0 313.257294 367.0 314.26059 42.0 405.933197 41.0 413.206909 39.0 525.473022 72.0 543.481018 113.0 705.534973 999.0 707.544495 125.0 743.361511 48.0 743.513428 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348073 PEPMASS=585.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100655 Eriodictyol-7-O-glucoside|Erid-7-Glc|Miscanthoside|Pyracanthoside|((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348073 SCANS=26534 61.9869 61.0 65.001801 79.0 73.245499 14.0 75.175499 11.0 83.012398 47.0 85.770897 12.0 92.173203 28.0 92.179497 50.0 107.012398 169.0 125.023201 92.0 132.427399 11.0 135.033493 27.0 135.0439 567.0 136.047195 38.0 146.960098 49.0 151.002594 999.0 152.0056 61.0 161.022995 37.0 162.545197 12.0 169.013107 43.0 174.955399 100.0 175.958405 33.0 176.9608 21.0 193.787903 12.0 243.946793 16.0 255.7603 13.0 283.026886 15.0 287.056396 499.0 288.059906 79.0 309.0383 151.0 310.041992 35.0 313.056885 25.0 377.027496 22.0 449.109497 158.0 450.110596 35.0 471.091187 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348074 PEPMASS=725.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 546.3549 Da; putative annotation: N/A; putative formula: C26H51N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run601:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348074 SCANS=26535 57.0336 16.0 59.0131 999.0 71.013298 180.0 72.9925 16.0 73.028999 37.0 82.354797 15.0 82.939903 13.0 83.014 27.0 85.029099 80.0 99.008797 14.0 101.0242 115.0 113.024101 55.0 161.046005 69.0 171.939804 16.0 311.403809 17.0 422.736786 16.0 467.31601 25.0 631.388428 31.0 643.252686 16.0 665.388977 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348075 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.0171 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088899:Ard-Ada-20190927-09:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348075 SCANS=26536 59.013599 37.0 59.6367 13.0 59.935799 12.0 61.104099 14.0 61.988201 35.0 67.687897 14.0 72.992897 30.0 79.957199 22.0 114.3424 15.0 115.888199 16.0 130.087296 36.0 144.110901 31.0 162.056 88.0 171.121704 23.0 180.1474 46.0 198.066895 136.0 198.115906 23.0 198.132202 91.0 198.1577 55.0 199.070694 999.0 224.028503 29.0 224.137894 37.0 226.025894 25.0 231.749802 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348076 PEPMASS=828.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 649.6014 Da; putative annotation: N/A; putative formula: C41H79NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:13349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348076 SCANS=26537 59.012501 999.0 61.626301 37.0 71.012497 612.0 71.016098 48.0 72.991699 49.0 83.012703 36.0 85.028099 137.0 87.007301 40.0 87.703003 33.0 89.023102 379.0 95.012703 52.0 101.023102 320.0 113.023003 175.0 115.919098 285.0 119.033501 281.0 125.848099 41.0 130.941803 53.0 143.033707 67.0 161.0439 71.0 179.054794 88.0 196.578995 41.0 320.036804 37.0 323.331085 116.0 369.336304 73.0 395.998688 37.0 424.379395 751.0 428.346405 36.0 433.010406 36.0 455.800903 39.0 648.593628 51.0 666.606628 107.0 828.660828 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348077 PEPMASS=540.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 311.0423 Da; putative annotation: N/A; putative formula: C10H10N5O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348077 SCANS=26538 78.958397 999.0 96.968803 230.0 96.983498 11.0 134.046295 380.0 138.979599 11.0 158.924698 499.0 174.979401 109.0 176.934494 20.0 192.990295 37.0 210.999893 41.0 272.955994 211.0 328.04361 86.0 346.053711 25.0 408.007599 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348078 PEPMASS=860.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 681.4866 Da; putative annotation: N/A; putative formula: C30H70N9O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:13705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348078 SCANS=26539 51.801701 81.0 55.427601 75.0 59.013599 999.0 60.980598 80.0 61.130901 84.0 71.013603 521.0 78.958801 478.0 82.4002 70.0 85.029198 88.0 89.0242 782.0 96.969704 144.0 101.0242 423.0 105.517799 101.0 106.439903 95.0 113.024399 363.0 119.034599 211.0 131.035599 121.0 133.683304 97.0 143.035095 152.0 152.996094 382.0 178.292007 285.0 179.056595 192.0 223.001801 172.0 241.0121 824.0 255.233704 536.0 256.236389 283.0 259.022888 99.0 279.233612 427.0 280.236298 103.0 281.249207 255.0 282.251587 170.0 283.266113 137.0 297.041809 139.0 305.24939 400.0 306.253113 246.0 307.608093 79.0 324.218414 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348079 PEPMASS=660.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 481.3784 Da; putative annotation: N/A; putative formula: C29H47N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A10:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348079 SCANS=26540 59.0131 999.0 67.463799 153.0 71.013199 363.0 74.226196 148.0 77.017502 146.0 86.301598 179.0 88.971497 154.0 89.024002 555.0 91.847 163.0 101.024399 392.0 101.837997 146.0 113.024498 249.0 119.034599 323.0 145.271393 174.0 161.042801 167.0 243.019104 171.0 524.242126 174.0 603.784912 259.0 660.43689 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348080 PEPMASS=918.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 335.117 Da; putative annotation: N/A; putative formula: C21H13N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:2484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348080 SCANS=26541 59.012299 13.0 122.059898 52.0 213.102097 55.0 239.118607 35.0 241.134506 107.0 253.134201 114.0 254.142899 30.0 267.148712 14.0 285.124512 999.0 299.141113 33.0 325.274597 26.0 368.193909 11.0 429.068115 12.0 455.352905 12.0 461.36261 12.0 494.268402 13.0 583.25769 59.0 746.676819 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348081 PEPMASS=848.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 669.5544 Da; putative annotation: N/A; putative formula: C39H75NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348081 SCANS=26542 54.3904 78.0 59.012402 738.0 61.9869 105.0 67.072998 81.0 71.012299 501.0 89.022903 999.0 101.023201 597.0 113.023003 356.0 119.0336 417.0 135.070099 92.0 179.056107 128.0 231.331894 108.0 327.292511 198.0 348.473114 107.0 521.123718 104.0 593.869324 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348082 PEPMASS=686.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 507.448 Da; putative annotation: N/A; putative formula: C25H53N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:6784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348082 SCANS=26543 59.0126 531.0 61.987202 45.0 67.657204 39.0 71.012604 401.0 73.028297 108.0 78.957802 213.0 83.012703 63.0 85.028198 73.0 89.023102 492.0 90.5112 36.0 95.012802 46.0 97.027901 72.0 100.039299 38.0 101.023102 364.0 102.026497 44.0 112.0392 64.0 113.023003 219.0 119.033699 124.0 131.033905 45.0 134.9841 41.0 136.038895 50.0 142.049393 48.0 145.122696 40.0 152.994705 114.0 154.0495 282.0 155.052902 50.0 161.044205 127.0 166.049896 46.0 179.055298 79.0 211.802795 36.0 227.200607 39.0 241.2164 76.0 255.231903 999.0 256.234985 166.0 265.253113 106.0 267.268097 56.0 269.247711 49.0 281.247314 197.0 283.262695 173.0 337.346893 51.0 364.120789 40.0 373.288605 39.0 375.228088 36.0 401.243805 206.0 402.249786 71.0 403.259399 102.0 417.392792 37.0 424.143585 50.0 438.39389 84.0 439.396088 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348083 PEPMASS=255.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-4-oxo-4H-chromene-2-carboxylic acid (delta mass: 32.0342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:5259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348083 SCANS=26544 56.135201 33.0 60.570702 31.0 60.728901 30.0 64.999802 36.0 71.049896 33.0 72.964699 30.0 74.735199 31.0 75.5037 26.0 89.841202 35.0 94.029503 63.0 120.536003 30.0 148.904907 37.0 151.003799 68.0 165.019501 77.0 178.998596 999.0 179.006393 63.0 180.002197 69.0 194.993698 45.0 196.001297 93.0 211.024399 67.0 222.988693 51.0 228.960907 53.0 255.014496 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348084 PEPMASS=745.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 566.5899 Da; putative annotation: N/A; putative formula: C40H74N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1876:QC_ESTD1000nM_LILY_fiaDIA_posneg_2:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348084 SCANS=26545 54.215801 82.0 55.6143 85.0 59.013699 853.0 62.8004 81.0 64.716003 89.0 66.431 92.0 66.641296 108.0 69.584099 88.0 71.013802 556.0 76.837898 82.0 85.029701 122.0 89.024498 999.0 90.494102 80.0 101.024498 748.0 113.024498 246.0 119.035004 386.0 143.035095 110.0 150.557404 79.0 173.903793 84.0 179.056305 141.0 180.948807 88.0 217.052505 87.0 222.243896 102.0 246.0634 86.0 255.232193 103.0 266.178009 87.0 272.298309 87.0 351.293091 87.0 433.259186 96.0 447.187805 88.0 536.506592 151.0 537.509277 259.0 540.180908 120.0 552.864014 92.0 693.818909 99.0 699.275879 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348085 PEPMASS=457.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 116.0122 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348085 SCANS=26546 52.088699 35.0 59.0126 243.0 60.4823 31.0 71.012497 305.0 72.199898 37.0 73.028099 59.0 75.0075 999.0 85.028099 66.0 87.1847 38.0 89.0233 284.0 97.028 77.0 101.023399 263.0 108.489502 41.0 110.870903 34.0 113.023201 308.0 115.002602 146.0 117.018501 116.0 118.237999 36.0 119.033897 82.0 125.023399 161.0 127.334503 37.0 131.034195 49.0 143.033997 104.0 151.025604 81.0 161.044693 100.0 179.055695 84.0 203.331604 46.0 219.0513 63.0 221.066498 81.0 280.440887 40.0 348.888794 42.0 393.364807 37.0 457.162811 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348086 PEPMASS=821.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 642.3286 Da; putative annotation: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348086 SCANS=26547 54.957901 107.0 59.014099 999.0 60.9594 121.0 63.383701 102.0 70.338898 128.0 71.014397 322.0 73.029999 265.0 83.014503 121.0 87.009697 95.0 89.025002 459.0 101.025101 413.0 113.025002 157.0 119.036102 274.0 148.060196 92.0 150.9505 106.0 161.045593 132.0 165.936401 108.0 187.135101 250.0 310.995392 101.0 331.178192 577.0 349.188385 831.0 370.013611 95.0 391.19809 610.0 495.141113 153.0 530.673279 99.0 707.437683 117.0 743.592896 111.0 821.316589 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348087 PEPMASS=416.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 73.0251 Da; putative annotation: N/A; putative formula: CH3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:13357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348087 SCANS=26548 41.591099 25.0 46.239799 44.0 48.596199 29.0 54.056702 29.0 59.009102 48.0 59.014 690.0 60.017601 125.0 60.021702 25.0 71.014099 238.0 72.0177 40.0 85.029404 64.0 89.024498 365.0 90.027496 136.0 97.817299 26.0 101.024498 241.0 102.027901 56.0 108.1064 30.0 113.025002 93.0 114.027901 49.0 119.035004 131.0 120.038803 34.0 125.023903 65.0 126.028198 28.0 143.035004 29.0 161.047897 35.0 162.050003 29.0 171.393799 26.0 179.056198 101.0 180.058594 57.0 231.470795 28.0 236.086105 64.0 254.095993 48.0 416.149811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348088 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 76.0678 Da; putative annotation: N/A; putative formula: C7H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F2:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348088 SCANS=26549 50.892799 77.0 55.356602 90.0 59.013 129.0 71.013199 132.0 71.1231 86.0 75.051201 93.0 89.024002 266.0 90.779198 109.0 101.0243 85.0 113.024902 103.0 113.488098 110.0 137.097794 104.0 151.368805 115.0 163.113693 156.0 170.631897 110.0 181.123993 490.0 183.644196 100.0 207.1026 676.0 207.139099 101.0 223.202698 114.0 224.725296 117.0 224.835907 104.0 225.113602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348089 PEPMASS=285.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Ile (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:29:scan:2031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348089 SCANS=26550 58.028702 23.0 82.065102 27.0 126.091499 20.0 129.1026 16.0 130.007797 20.0 130.086395 999.0 154.086594 191.0 182.154602 37.0 199.032196 12.0 199.181107 744.0 241.1922 52.0 243.171402 56.0 285.18219 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348090 PEPMASS=836.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 657.5837 Da; putative annotation: N/A; putative formula: C46H75NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348090 SCANS=26551 59.012699 819.0 70.936798 55.0 71.012802 548.0 72.991898 15.0 73.028397 17.0 78.958 32.0 85.028503 39.0 87.007797 41.0 89.023499 999.0 95.012802 25.0 101.023598 719.0 113.023804 293.0 119.034401 344.0 131.034607 50.0 143.034805 81.0 149.045303 28.0 152.995804 68.0 161.0457 44.0 179.056 85.0 255.231903 18.0 282.280212 77.0 283.264404 108.0 284.267395 50.0 285.269287 17.0 309.315704 74.0 355.321899 37.0 380.350891 23.0 620.60022 404.0 638.610901 109.0 800.664429 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348091 PEPMASS=893.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid (delta mass: 447.15 Da; putative annotation: N/A; putative formula: C28H22N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_RA2_01_2964:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348091 SCANS=26552 100.005096 175.0 105.035202 17.0 133.066406 53.0 144.029205 129.0 149.023804 166.0 151.075607 113.0 162.090698 16.0 167.034607 136.0 177.055801 115.0 190.083603 12.0 195.065399 60.0 208.096802 18.0 234.077301 37.0 234.114304 39.0 252.088593 224.0 253.092804 13.0 296.11441 999.0 297.118286 107.0 446.146515 153.0 447.152496 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348092 PEPMASS=865.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 418.0898 Da; putative annotation: N/A; putative formula: C15H23N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C3_GC3_01_3306:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348092 SCANS=26553 99.512398 15.0 103.007103 13.0 109.030998 165.0 118.9599 13.0 123.046501 159.0 134.036301 44.0 137.0681 12.0 147.047806 33.0 151.041107 43.0 161.019699 17.0 163.041306 96.0 165.055099 234.0 173.024597 36.0 174.039703 15.0 175.041702 17.0 177.021698 30.0 178.025803 25.0 179.0354 36.0 181.051697 791.0 182.055496 38.0 189.023193 68.0 191.035599 569.0 193.053299 64.0 193.125595 18.0 195.035797 28.0 209.0439 45.0 210.053101 16.0 217.057205 13.0 235.025894 75.0 236.027603 12.0 253.037704 999.0 253.105301 11.0 254.041397 44.0 255.025894 12.0 271.045898 51.0 284.030396 18.0 285.05069 13.0 447.0914 106.0 448.104492 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348093 PEPMASS=579.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 400.283 Da; putative annotation: N/A; putative formula: C23H44OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348093 SCANS=26554 59.011799 46.0 59.013302 603.0 59.706902 10.0 68.652397 29.0 68.654297 100.0 71.013496 43.0 73.029198 33.0 78.918602 17.0 89.024498 253.0 96.874199 15.0 101.024696 90.0 113.024597 87.0 116.928596 31.0 119.035103 52.0 133.050705 15.0 143.035202 14.0 148.909607 11.0 157.050705 20.0 161.0457 64.0 179.056396 21.0 235.082596 284.0 235.094406 10.0 253.079498 17.0 253.093201 999.0 253.106903 18.0 255.233597 69.0 269.249207 35.0 279.233307 188.0 295.103912 253.0 297.243896 437.0 502.256287 10.0 579.197815 11.0 579.282593 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348094 PEPMASS=228.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 9.9859 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_D6_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348094 SCANS=26555 52.1828 24.0 57.431702 26.0 62.826599 29.0 63.7094 26.0 65.9972 45.0 71.007301 30.0 72.883598 30.0 76.4599 31.0 86.1241 30.0 90.005501 33.0 90.008598 103.0 110.827103 36.0 116.043999 35.0 133.014297 39.0 135.030197 149.0 144.030807 31.0 154.996704 95.0 156.106201 30.0 159.203506 31.0 184.023605 999.0 189.011093 39.0 200.018799 51.0 202.034302 193.0 210.003403 310.0 228.014008 960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348095 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE30 (delta mass: 69.0316 Da; putative annotation: N/A; putative formula: C2H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:3857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348095 SCANS=26556 70.028603 46.0 71.012199 144.0 81.044502 80.0 82.039597 229.0 83.023598 238.0 84.043999 62.0 89.023102 65.0 90.996803 328.0 91.028503 95.0 95.023697 162.0 96.007797 136.0 96.055099 58.0 97.039398 110.0 106.039803 157.0 107.024002 50.0 107.049202 56.0 108.055397 125.0 109.039299 443.0 110.023399 56.0 110.034599 100.0 111.0186 82.0 118.028503 88.0 118.039902 237.0 119.023804 61.0 119.031403 94.0 121.0504 60.0 122.035004 90.0 122.957901 127.0 124.050499 46.0 125.034401 62.0 134.034607 126.0 134.966705 143.0 134.986603 505.0 135.043594 104.0 135.0802 999.0 136.050705 197.0 137.034805 90.0 137.045303 90.0 149.045303 81.0 150.952805 236.0 152.045502 172.0 161.045395 63.0 164.009995 81.0 175.187195 45.0 178.814194 55.0 178.957108 53.0 178.977295 65.0 179.034103 70.0 179.056702 86.0 179.070099 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348096 PEPMASS=723.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00586 Quercitrin (delta mass: 276.2086 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:12332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348096 SCANS=26557 59.013199 42.0 71.013199 21.0 89.024101 32.0 91.913696 22.0 101.0242 20.0 113.0243 17.0 119.0354 14.0 142.2677 10.0 151.003693 74.0 152.007202 13.0 152.995804 11.0 163.003799 12.0 171.102905 19.0 178.998993 50.0 181.048294 15.0 216.755005 10.0 226.027496 11.0 243.029602 25.0 254.022202 22.0 255.0298 74.0 271.024689 214.0 272.029694 35.0 275.201813 14.0 279.233002 61.0 293.212494 79.0 294.216003 11.0 300.027405 999.0 301.033813 289.0 302.037689 33.0 327.216187 21.0 397.135315 20.0 463.086212 13.0 637.630493 11.0 657.190186 11.0 704.203491 10.0 723.305725 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348097 PEPMASS=944.711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 765.6544 Da; putative annotation: N/A; putative formula: C52H83N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348097 SCANS=26558 52.007 99.0 59.013599 999.0 60.2402 83.0 60.317902 95.0 63.235802 99.0 71.013603 591.0 73.029297 112.0 85.029602 132.0 89.0242 766.0 101.024101 494.0 113.024597 361.0 119.035004 261.0 125.326202 105.0 161.045395 123.0 178.284805 113.0 179.057007 198.0 239.8685 107.0 364.359589 137.0 556.328186 110.0 599.592529 91.0 805.183472 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348098 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- (delta mass: 32.0266 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep3:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348098 SCANS=26559 59.013302 18.0 68.352898 12.0 68.355003 11.0 73.029198 33.0 95.0867 14.0 97.066002 20.0 99.009003 12.0 139.076599 13.0 149.097305 27.0 151.1129 999.0 163.076599 17.0 166.992706 25.0 167.107895 23.0 186.998703 19.0 191.071396 11.0 193.086502 11.0 195.102798 395.0 195.138702 14.0 209.155106 20.0 227.072205 14.0 227.1082 30.0 227.129303 14.0 227.144699 10.0 227.165695 45.0 235.134598 17.0 239.092697 52.0 253.144897 48.0 270.981903 11.0 271.0625 16.0 271.099304 39.0 271.118988 37.0 271.134308 34.0 271.155304 137.0 271.170593 29.0 271.191711 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348099 PEPMASS=539.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 360.4744 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348099 SCANS=26560 58.004601 105.0 59.012501 793.0 67.017502 43.0 68.996803 172.0 69.033302 314.0 71.012497 593.0 72.9916 78.0 85.028297 102.0 87.007401 39.0 89.023102 912.0 95.012497 83.0 95.049004 999.0 96.052299 41.0 99.007301 64.0 101.023201 803.0 111.007599 551.0 113.023201 349.0 119.025597 36.0 119.033798 339.0 121.028503 275.0 123.043701 71.0 127.039001 225.0 139.002808 380.0 139.038895 594.0 143.033905 70.0 147.044098 124.0 149.023407 817.0 150.026306 51.0 153.054504 110.0 161.044601 48.0 165.054794 103.0 179.055603 146.0 179.069504 37.0 181.050095 37.0 191.033997 107.0 195.066193 56.0 223.060898 268.0 275.056702 238.0 275.092712 860.0 275.122711 46.0 276.060913 42.0 276.096313 101.0 307.082397 850.0 308.085114 94.0 327.087097 93.0 345.098114 148.0 377.123993 557.0 378.127808 94.0 403.122314 109.0 539.177917 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348100 PEPMASS=243.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348100 SCANS=26561 44.207401 11.0 44.225101 12.0 44.7033 11.0 44.8382 14.0 50.409901 12.0 55.763302 12.0 57.034401 31.0 58.005798 44.0 59.013599 999.0 59.0154 33.0 60.7967 12.0 64.095497 13.0 71.013702 256.0 73.029297 45.0 73.602203 12.0 75.513901 16.0 105.309196 14.0 105.738403 13.0 108.959198 13.0 111.077698 14.0 111.081299 181.0 114.031998 140.0 121.102097 19.0 125.096802 20.0 129.026703 13.0 138.447205 12.0 139.112595 26.0 145.102097 45.0 153.091995 46.0 163.112793 77.0 173.467499 18.0 181.123306 155.0 183.1026 208.0 191.327606 13.0 205.999603 14.0 207.101303 17.0 215.092606 18.0 225.113098 68.0 225.729599 16.0 230.620804 12.0 243.123993 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348101 PEPMASS=630.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 432.1056 Da; putative annotation: N/A; putative formula: C21H20O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348101 SCANS=26562 71.012398 70.0 81.032997 54.0 82.028198 330.0 84.0075 25.0 84.0439 34.0 85.028 62.0 89.022903 57.0 89.776604 16.0 90.026001 16.0 92.049103 51.0 94.028397 97.0 101.022499 25.0 107.036102 39.0 108.0439 891.0 109.027901 37.0 110.023003 43.0 110.059601 62.0 111.043602 18.0 112.038803 254.0 113.022499 26.0 124.0149 21.0 124.038696 84.0 126.054802 55.0 128.033707 28.0 130.086502 22.0 136.039001 999.0 145.592606 16.0 175.039902 26.0 178.369293 16.0 180.101898 22.0 198.040207 178.0 267.341095 16.0 325.093292 68.0 422.209198 24.0 541.483521 24.0 584.262512 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348102 PEPMASS=788.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 609.4685 Da; putative annotation: N/A; putative formula: C30H59N9O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m16:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348102 SCANS=26563 59.008701 738.0 69.514297 106.0 71.0084 407.0 72.988197 22.0 73.024498 17.0 78.954803 999.0 85.026199 59.0 87.005997 16.0 87.042503 16.0 89.021599 357.0 95.012604 16.0 96.968697 73.0 101.023499 231.0 113.023598 138.0 119.034103 164.0 131.034195 17.0 140.010803 101.0 143.034103 49.0 152.995193 374.0 161.0448 21.0 179.056107 90.0 196.037994 48.0 214.047699 16.0 229.195999 18.0 253.2164 13.0 255.233093 113.0 279.233398 77.0 281.249115 620.0 281.283997 96.0 282.251312 101.0 283.266296 596.0 284.270508 101.0 303.233002 56.0 327.233398 480.0 327.29129 54.0 328.236389 80.0 329.247894 46.0 382.333191 277.0 383.335907 62.0 417.242615 40.0 419.256897 171.0 420.260986 50.0 437.267487 60.0 478.296295 36.0 524.278381 61.0 525.283875 12.0 701.51532 155.0 702.520813 54.0 788.523315 50.0 788.637085 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348103 PEPMASS=480.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 331.1247 Da; putative annotation: N/A; putative formula: C11H21N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098400_n:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348103 SCANS=26564 59.012402 529.0 60.015701 105.0 61.016602 104.0 61.799198 31.0 63.659 33.0 71.012398 621.0 72.015701 113.0 73.016602 82.0 73.028 67.0 79.333801 32.0 89.023003 999.0 90.026398 199.0 91.027199 164.0 92.030502 59.0 97.028198 108.0 98.031601 51.0 99.007401 161.0 100.010696 62.0 101.011299 64.0 101.023003 120.0 113.023201 101.0 114.026497 50.0 114.895401 37.0 115.038902 52.0 125.023102 312.0 126.026497 219.0 127.028397 96.0 131.033707 109.0 133.0383 33.0 149.044601 60.0 153.018295 48.0 154.022003 42.0 155.022903 39.0 168.042206 116.0 169.044907 109.0 170.047394 50.0 183.065598 66.0 184.068497 55.0 206.876907 37.0 210.283096 39.0 233.066696 152.0 234.069794 161.0 235.070694 190.0 236.074707 118.0 241.197693 40.0 294.091797 59.0 295.092712 138.0 296.09671 100.0 314.839294 45.0 327.467194 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348104 PEPMASS=700.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 521.3191 Da; putative annotation: N/A; putative formula: C30H43N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348104 SCANS=26565 52.3414 39.0 58.3652 42.0 59.012798 470.0 60.015999 54.0 71.012703 387.0 72.016098 48.0 73.017303 47.0 73.028503 53.0 85.028397 57.0 87.007599 45.0 87.5849 38.0 89.023399 539.0 90.026802 101.0 91.027603 82.0 101.023399 462.0 102.027 110.0 103.027702 63.0 113.023499 150.0 119.033997 126.0 123.724297 39.0 125.023499 111.0 125.9533 46.0 129.517899 41.0 132.724197 43.0 143.034393 57.0 155.292999 47.0 161.045197 82.0 218.360001 43.0 235.082397 76.0 236.0858 68.0 253.217499 619.0 254.220505 999.0 255.223999 379.0 256.22641 143.0 262.500702 45.0 303.162292 99.0 305.0914 46.0 397.135315 142.0 398.137787 205.0 399.140503 332.0 400.142487 234.0 416.147095 92.0 417.151886 126.0 418.1539 111.0 546.812073 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348105 PEPMASS=337.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 162.972 Da; putative annotation: N/A; putative formula: C7HNO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_W:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348105 SCANS=26566 57.033798 32.0 59.013199 146.0 71.013298 85.0 73.0289 11.0 75.008202 77.0 85.029099 417.0 87.0084 43.0 89.024101 27.0 95.013603 144.0 99.008499 165.0 103.003304 63.0 113.024399 733.0 115.003899 26.0 117.019203 70.0 129.018997 48.0 162.056198 999.0 163.060196 27.0 175.025101 115.0 248.001495 12.0 337.149109 12.0 338.088409 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348106 PEPMASS=689.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 356.0727 Da; putative annotation: N/A; putative formula: C20H20S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348106 SCANS=26567 32.980099 16.0 74.006798 95.0 76.003304 32.0 94.980797 12.0 117.036697 16.0 127.086899 16.0 129.054306 17.0 139.977295 16.0 158.057404 13.0 166.016205 16.0 170.9832 14.0 171.040894 10.0 171.060303 83.0 172.065002 11.0 174.034103 23.0 192.049103 999.0 192.160095 11.0 192.372696 14.0 192.390594 12.0 192.636993 12.0 192.664703 21.0 192.765701 11.0 192.970093 14.0 193.051193 137.0 193.597107 10.0 194.045502 40.0 195.049393 12.0 255.1129 27.0 289.103394 94.0 290.108795 17.0 291.111603 12.0 294.079407 13.0 333.092194 53.0 334.097504 11.0 335.895508 13.0 354.180603 10.0 355.071899 17.0 530.140015 11.0 548.125305 21.0 604.995117 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348107 PEPMASS=691.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 516.3439 Da; putative annotation: N/A; putative formula: C35H50O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348107 SCANS=26568 57.033199 74.0 59.012501 272.0 61.9869 35.0 70.867996 27.0 71.012199 64.0 72.991501 82.0 73.028 35.0 75.126999 31.0 75.147301 32.0 85.028 686.0 87.007202 91.0 89.023003 31.0 95.012398 125.0 99.0075 36.0 103.002296 51.0 111.007301 62.0 113.023102 999.0 113.0289 16.0 114.026604 51.0 115.002403 49.0 116.927002 34.0 117.018097 115.0 121.529404 28.0 133.028198 57.0 135.0439 489.0 135.832306 30.0 161.023102 327.0 169.813904 32.0 175.0233 52.0 179.033997 201.0 193.049393 44.0 197.045593 66.0 233.350403 36.0 435.743408 34.0 439.320892 585.0 440.320709 43.0 588.738281 43.0 589.053528 32.0 630.5 34.0 647.15387 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348108 PEPMASS=721.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 542.3098 Da; putative annotation: N/A; putative formula: C29H50O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:5877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348108 SCANS=26569 53.085602 65.0 57.033501 71.0 59.012699 886.0 59.273499 59.0 62.085999 67.0 67.223396 59.0 71.012802 526.0 73.028397 75.0 80.760002 59.0 83.012604 73.0 85.028397 81.0 87.007797 76.0 89.0233 384.0 97.028397 101.0 99.917297 61.0 101.0233 385.0 112.555496 66.0 113.0233 178.0 119.033897 129.0 125.023201 122.0 126.783096 65.0 132.157104 61.0 138.786804 61.0 143.118103 64.0 153.313202 65.0 157.447296 58.0 163.399597 70.0 165.623596 61.0 179.055405 90.0 184.592194 59.0 193.024399 80.0 221.066193 67.0 226.923599 71.0 235.082397 66.0 277.21701 999.0 317.276001 61.0 342.708405 64.0 365.165192 72.0 375.360809 75.0 397.134613 218.0 415.145294 90.0 454.56311 65.0 464.352203 72.0 512.931702 65.0 533.792114 64.0 538.291199 73.0 570.623718 66.0 576.531921 69.0 588.337219 80.0 669.154175 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348109 PEPMASS=461.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-Glu-Cys (delta mass: 212.1412 Da; putative annotation: N/A; putative formula: C12H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348109 SCANS=26570 59.012699 18.0 85.028297 15.0 86.023697 126.0 96.959099 14.0 109.0644 15.0 120.011597 188.0 127.050903 16.0 127.086601 162.0 128.034393 999.0 128.042801 18.0 136.459 14.0 153.065704 63.0 171.076996 520.0 179.045197 16.0 200.414093 13.0 215.067001 37.0 221.514496 43.0 231.043503 68.0 249.054993 181.0 282.454407 14.0 373.205994 13.0 417.193207 14.0 429.016693 13.0 431.480408 12.0 461.154785 16.0 461.211914 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348110 PEPMASS=278.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU067755 2,4,5-Trichlorophenol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089688:DOM_Interlab_LCMS_Lab13_A15M_Neg_MS2_rep2_raw:scan:3580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348110 SCANS=26571 59.195499 79.0 63.101799 78.0 68.900002 78.0 87.204102 74.0 89.319099 84.0 95.495499 92.0 96.847397 87.0 101.021202 85.0 107.407097 79.0 130.991898 145.0 173.376602 370.0 178.990295 134.0 192.988998 155.0 206.985306 431.0 218.986893 101.0 230.986496 98.0 238.9935 150.0 242.704498 83.0 242.961807 999.0 259.000793 91.0 278.987213 346.0 279.004395 172.0 279.162811 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348111 PEPMASS=705.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 526.4791 Da; putative annotation: N/A; putative formula: C26H58N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:POOLED_QC_NEG_2:scan:6507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348111 SCANS=26572 50.597599 111.0 59.013802 999.0 59.301899 95.0 59.569901 95.0 71.013901 482.0 78.959297 142.0 86.4888 84.0 89.0242 917.0 90.027802 101.0 101.024498 611.0 101.641098 91.0 102.027702 96.0 113.024696 284.0 119.034897 473.0 140.866501 95.0 152.995697 129.0 154.712204 106.0 192.695999 96.0 211.205994 256.0 212.210907 98.0 227.201508 115.0 239.201797 402.0 240.205307 447.0 241.2164 191.0 253.2173 666.0 254.220795 413.0 255.227905 219.0 312.254913 470.0 313.256195 447.0 543.479614 112.0 617.493286 105.0 624.989319 110.0 705.4375 153.0 705.562012 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348112 PEPMASS=403.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 62.7011 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348112 SCANS=26573 59.012501 246.0 61.016701 10.0 61.9869 97.0 66.173897 12.0 71.012398 63.0 87.0075 11.0 89.022903 183.0 90.026398 28.0 91.027199 39.0 101.023102 69.0 102.026299 10.0 103.0271 12.0 113.023399 48.0 114.026703 14.0 119.0336 86.0 120.037102 20.0 121.028099 116.0 121.037903 29.0 123.0439 69.0 131.0336 14.0 143.034103 37.0 144.037292 10.0 145.038101 16.0 149.044601 12.0 161.044907 39.0 162.047806 15.0 163.049194 21.0 179.055801 174.0 180.058807 77.0 181.059601 141.0 182.0634 12.0 267.233002 15.0 279.232208 68.0 281.247986 55.0 282.243896 23.0 282.252899 12.0 283.265411 63.0 312.253998 16.0 341.108398 134.0 342.111511 133.0 343.113098 999.0 344.115997 124.0 359.259888 13.0 403.192413 13.0 403.246613 40.0 403.357086 33.0 404.25 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348113 PEPMASS=321.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Iodo-7-methoxy-1H-pyrrolo[2,3-c]pyridine (delta mass: 48.0601 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:14:scan:3393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348113 SCANS=26574 77.5196 18.0 78.959702 22.0 112.987198 117.0 121.402496 27.0 126.9058 880.0 146.961197 107.0 174.9543 105.0 195.336502 20.0 218.930298 138.0 219.963501 26.0 220.458893 22.0 220.972107 97.0 230.998199 20.0 262.983704 48.0 263.978394 305.0 270.720093 25.0 272.943115 120.0 279.0 28.0 290.964294 25.0 305.989197 999.0 320.963715 530.0 321.012604 444.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348114 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 50.0003 Da; putative annotation: N/A; putative formula: CH-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-84_NEG:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348114 SCANS=26575 167.070206 20.0 183.102005 13.0 206.260498 13.0 247.168396 19.0 251.128799 15.0 287.198914 22.0 291.158295 12.0 325.185486 69.0 331.189789 65.0 347.180389 12.0 349.199402 999.0 357.188904 12.0 375.183685 29.0 375.218811 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348115 PEPMASS=840.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 661.6002 Da; putative annotation: N/A; putative formula: C42H79NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:12561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348115 SCANS=26576 58.997601 12.0 59.012501 999.0 59.0149 11.0 59.015701 12.0 69.080902 44.0 69.085197 37.0 71.012497 657.0 72.043999 10.0 72.991699 63.0 73.028198 23.0 83.012703 16.0 84.020302 16.0 85.028099 115.0 87.007301 19.0 89.023102 407.0 89.028603 17.0 93.4086 11.0 95.012398 42.0 96.776497 13.0 96.7826 18.0 101.023102 342.0 113.023003 194.0 119.033401 280.0 131.033493 33.0 143.033798 57.0 149.044006 16.0 161.044296 48.0 179.055099 129.0 335.331909 91.0 363.326691 13.0 381.335907 78.0 406.367493 16.0 436.379211 811.0 437.381714 19.0 660.599426 41.0 678.602783 96.0 840.657288 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348116 PEPMASS=199.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 29.0699 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060079:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348116 SCANS=26577 74.196404 29.0 88.316597 13.0 95.115303 13.0 109.295601 10.0 118.976898 46.0 125.156601 15.0 128.019501 72.0 129.238297 29.0 130.794907 13.0 137.150696 999.0 138.158707 65.0 139.073502 24.0 140.122604 16.0 140.979706 10.0 143.138 11.0 146.156204 12.0 153.4133 44.0 154.143707 147.0 155.093094 956.0 156.106903 99.0 157.1492 31.0 158.137695 44.0 158.938904 23.0 169.073502 15.0 170.028702 66.0 171.091507 113.0 172.007401 65.0 173.041901 40.0 180.093307 14.0 181.000504 269.0 182.173492 28.0 199.139099 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348117 PEPMASS=629.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kaempferol-7-O-hexosyl(1-2)deoxyhexoside (delta mass: 33.9543 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS3_neg:scan:4336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348117 SCANS=26578 145.029907 46.0 151.002899 13.0 163.040298 19.0 227.034698 32.0 255.028 40.0 256.036987 12.0 257.0448 25.0 283.0242 16.0 284.033508 408.0 285.0401 303.0 286.044098 48.0 300.027191 20.0 317.023407 11.0 447.094086 31.0 593.130493 999.0 593.935425 11.0 594.131592 300.0 595.137695 75.0 596.138489 13.0 609.127808 20.0 613.105774 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348118 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 123.2472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_24HRS_2_Lipid_030_NEG_23Nov16_Precious_HSS-T3_A924:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348118 SCANS=26579 100.167503 15.0 139.194199 33.0 149.278702 23.0 154.157501 200.0 158.003403 57.0 163.089996 17.0 166.129303 20.0 167.237396 42.0 168.072296 13.0 177.204498 47.0 179.2509 16.0 181.008194 19.0 183.0961 39.0 193.292892 13.0 194.252594 21.0 196.110107 22.0 197.329193 70.0 199.110901 28.0 209.3815 33.0 218.372696 10.0 221.215607 156.0 222.171295 11.0 223.2379 83.0 224.071899 107.0 235.187805 23.0 236.254395 19.0 237.254501 999.0 237.874802 44.0 251.100204 22.0 254.340897 124.0 263.348694 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348119 PEPMASS=842.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 663.4691 Da; putative annotation: N/A; putative formula: C42H65NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:Blank_NEG_1:scan:7274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348119 SCANS=26580 55.921001 47.0 59.013901 610.0 63.8018 49.0 67.483299 45.0 71.013802 340.0 89.024498 452.0 99.952698 44.0 101.024399 314.0 113.024696 195.0 119.035301 302.0 134.955505 51.0 150.475098 48.0 152.996002 109.0 158.917297 54.0 173.817795 52.0 176.7798 45.0 179.056793 70.0 214.272995 44.0 253.217407 65.0 278.249512 106.0 281.248596 999.0 282.251801 559.0 287.114685 54.0 309.316498 118.0 380.354614 73.0 438.395294 88.0 616.565491 374.0 634.578125 261.0 774.536926 393.0 796.636719 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348120 PEPMASS=607.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.2078 Da; putative annotation: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid; putative formula: C21H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348120 SCANS=26581 59.014099 551.0 59.878399 38.0 66.631798 36.0 71.014198 236.0 85.030098 60.0 89.024803 374.0 101.024803 251.0 113.025101 110.0 119.035797 144.0 138.044098 34.0 179.056396 53.0 209.118698 539.0 212.545502 36.0 279.032196 169.0 306.981201 44.0 307.025787 999.0 308.034485 112.0 309.042786 268.0 327.054901 51.0 397.135986 99.0 415.14389 75.0 428.074005 102.0 429.083801 99.0 607.137512 400.0 607.255188 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348121 PEPMASS=456.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 277.117 Da; putative annotation: N/A; putative formula: C12H23NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348121 SCANS=26582 51.275299 133.0 51.577499 119.0 54.480999 114.0 59.012901 319.0 71.012901 281.0 74.818001 101.0 89.0233 757.0 101.0233 314.0 109.948402 142.0 111.272697 118.0 113.023201 226.0 114.054802 164.0 116.070702 999.0 125.304901 105.0 128.034103 234.0 174.076599 694.0 179.054703 127.0 188.092102 259.0 191.055893 207.0 192.059296 283.0 221.691605 123.0 332.081696 126.0 396.700897 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348122 PEPMASS=545.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0265 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096993_n:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348122 SCANS=26583 50.020302 24.0 58.6917 20.0 59.009602 33.0 59.012402 520.0 62.3507 26.0 71.008698 33.0 71.012398 631.0 72.9916 43.0 73.028099 58.0 83.012299 37.0 85.028099 71.0 89.023003 999.0 95.012199 27.0 97.028099 80.0 97.999702 452.0 99.007401 201.0 101.023003 208.0 101.865898 26.0 111.0075 38.0 113.022903 104.0 115.038803 72.0 119.0336 57.0 121.971001 27.0 125.023201 494.0 131.033798 146.0 131.070404 48.0 139.000198 41.0 141.016006 33.0 143.033401 47.0 146.123703 26.0 149.044006 95.0 153.017303 39.0 168.041702 126.0 183.065704 85.0 191.056 98.0 203.071594 42.0 217.085098 31.0 233.066299 357.0 247.098206 31.0 262.122192 96.0 293.088104 490.0 315.067108 36.0 340.6026 31.0 447.453308 32.0 527.181274 75.0 545.186279 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348123 PEPMASS=554.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 213.1153 Da; putative annotation: N/A; putative formula: C14H15NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:4059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348123 SCANS=26584 59.014599 138.0 71.018303 10.0 73.029503 87.0 89.025902 117.0 97.028999 85.0 101.024002 386.0 112.037399 39.0 115.041199 23.0 119.0326 14.0 125.022499 42.0 127.0513 14.0 143.035797 44.0 145.094498 60.0 149.046997 30.0 161.046799 880.0 171.078201 36.0 179.050201 50.0 179.062607 83.0 187.109604 34.0 221.068298 92.0 263.071289 60.0 323.097992 145.0 341.105713 69.0 383.122803 224.0 443.134186 52.0 466.231812 54.0 494.157898 110.0 510.271698 385.0 536.218323 136.0 536.23877 86.0 545.169922 535.0 554.171387 87.0 554.216675 999.0 554.27478 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348124 PEPMASS=674.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 499.463 Da; putative annotation: N/A; putative formula: C31H57N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348124 SCANS=26585 50.781601 52.0 51.8116 61.0 57.033501 111.0 58.256901 56.0 59.012798 224.0 65.167 60.0 65.169403 53.0 65.263802 58.0 65.432899 56.0 70.898499 68.0 71.012703 681.0 72.991997 171.0 74.122597 63.0 75.007797 177.0 77.382202 64.0 77.384598 75.0 80.945503 64.0 85.028503 656.0 87.007797 175.0 87.293404 61.0 89.023399 111.0 95.012901 95.0 98.093002 68.0 99.007896 143.0 111.007896 126.0 112.984703 203.0 113.023399 999.0 116.367203 60.0 129.018707 126.0 135.080093 64.0 139.002701 90.0 145.019699 61.0 169.159103 86.0 175.024307 77.0 209.794601 234.0 217.029007 68.0 262.2547 71.0 263.815887 73.0 282.280487 73.0 298.734894 67.0 303.494293 67.0 303.511108 81.0 607.304016 59.0 628.325989 66.0 674.486511 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348125 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_13RZM_BESC-198-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run470:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348125 SCANS=26586 59.013199 999.0 71.013298 70.0 81.034401 21.0 83.013603 14.0 87.008598 12.0 95.013901 20.0 97.029404 126.0 99.045197 15.0 113.024498 20.0 115.040001 47.0 125.024597 15.0 143.034897 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348126 PEPMASS=643.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.0531 Da; putative annotation: N/A; putative formula: C27H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348126 SCANS=26587 59.009602 76.0 59.012402 999.0 71.012398 573.0 85.028 99.0 89.023003 725.0 101.023102 571.0 113.023102 269.0 119.033798 346.0 127.590897 44.0 129.118698 46.0 161.0233 554.0 233.679703 55.0 393.079895 75.0 437.065399 132.0 481.058289 167.0 552.61853 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348127 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 379.9752 Da; putative annotation: N/A; putative formula: C10H22OP2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348127 SCANS=26588 55.017399 28.0 56.587898 32.0 57.033199 133.0 59.012501 253.0 61.9869 41.0 71.012398 303.0 72.991699 208.0 73.028 61.0 74.023201 99.0 75.007301 731.0 76.968399 23.0 78.957497 23.0 79.955803 38.0 83.012299 37.0 85.028 780.0 86.031403 37.0 87.007202 111.0 89.022903 74.0 94.978897 37.0 95.012299 89.0 96.958603 83.0 99.007301 115.0 101.022797 36.0 103.0019 46.0 112.014999 33.0 113.022903 639.0 114.026299 38.0 115.002098 33.0 117.017998 40.0 118.964798 24.0 129.018005 34.0 133.012894 32.0 154.994095 38.0 157.012497 38.0 175.023804 68.0 193.034897 36.0 197.006699 55.0 372.275909 34.0 389.270203 27.0 391.288391 28.0 413.218201 37.0 487.229706 30.0 509.275604 999.0 510.279694 284.0 511.283295 72.0 531.257019 267.0 532.259216 91.0 533.245728 23.0 535.253479 34.0 548.309998 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348128 PEPMASS=903.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 452.2052 Da; putative annotation: N/A; putative formula: C26H33N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A3_RA3_01_8253:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348128 SCANS=26589 122.038696 10.0 145.068497 20.0 161.023605 49.0 162.031601 138.0 183.082794 84.0 190.028503 19.0 211.076401 17.0 227.144608 14.0 243.134201 17.0 271.137695 50.0 281.118286 15.0 299.129211 999.0 300.132202 50.0 317.137787 71.0 329.138397 107.0 331.155609 97.0 332.154114 11.0 361.168396 14.0 419.17099 737.0 420.17511 91.0 451.196991 118.0 452.201599 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348129 PEPMASS=397.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 199.1892 Da; putative annotation: N/A; putative formula: C8H21N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348129 SCANS=26590 80.051003 11.0 81.034897 55.0 82.030197 305.0 84.009499 11.0 84.045898 36.0 85.0299 44.0 92.051201 46.0 94.030502 109.0 95.014503 14.0 98.061996 16.0 107.038803 36.0 108.0466 879.0 109.030502 20.0 109.050003 12.0 110.025902 32.0 110.062302 43.0 111.046303 14.0 112.041603 240.0 124.040802 71.0 126.056503 52.0 134.024902 12.0 136.040298 999.0 137.044098 15.0 137.097 36.0 198.039505 146.0 198.112198 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348130 PEPMASS=446.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 267.0247 Da; putative annotation: N/A; putative formula: C9H9N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348130 SCANS=26591 57.0341 14.0 58.005402 17.0 59.013199 999.0 60.016602 97.0 71.013397 257.0 72.016602 47.0 72.992798 17.0 73.029099 42.0 83.013702 17.0 85.029198 67.0 86.0326 19.0 89.0243 114.0 97.029503 22.0 101.024399 115.0 102.028198 26.0 113.024399 73.0 114.027901 22.0 119.034798 44.0 138.069107 61.0 139.071106 35.0 143.035706 15.0 151.004105 23.0 151.076294 52.0 152.084503 81.0 153.092194 196.0 154.095596 146.0 159.030197 18.0 161.025299 17.0 161.045593 175.0 162.049393 61.0 163.113403 15.0 179.056793 22.0 180.059402 16.0 205.123505 81.0 206.126694 104.0 223.133896 96.0 224.137695 170.0 244.033798 22.0 255.030396 25.0 256.034088 33.0 271.025391 39.0 272.02829 96.0 300.028687 30.0 301.033112 102.0 302.039093 108.0 385.186493 65.0 386.190399 514.0 446.082886 87.0 446.15271 21.0 446.211304 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348131 PEPMASS=736.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 557.4647 Da; putative annotation: N/A; putative formula: C32H63NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348131 SCANS=26592 59.012402 802.0 61.419899 139.0 71.012299 393.0 89.022903 999.0 92.2714 168.0 101.022797 612.0 103.535202 168.0 113.0233 243.0 119.0336 329.0 136.394394 141.0 163.958694 163.0 179.056305 189.0 220.635101 177.0 246.408905 165.0 257.32309 164.0 283.263489 350.0 438.393799 311.0 533.293518 184.0 736.523682 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348132 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 85.0528 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092330:BLANK:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348132 SCANS=26593 51.418701 35.0 55.017799 53.0 57.033298 59.0 58.028599 329.0 59.012402 255.0 60.786301 41.0 64.967499 45.0 67.391998 44.0 69.033302 165.0 71.012901 74.0 81.033203 109.0 83.012703 157.0 84.044296 98.0 85.028198 197.0 87.0075 999.0 92.430298 80.0 96.044197 108.0 97.028297 246.0 98.059799 70.0 99.851303 44.0 100.039398 104.0 108.044502 116.0 109.028397 95.0 110.059502 45.0 112.039398 177.0 116.133202 44.0 122.060097 66.0 126.054703 98.0 127.9823 46.0 138.054794 83.0 150.055405 69.0 212.496506 50.0 258.154297 50.0 322.115509 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348133 PEPMASS=527.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 103.9257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348133 SCANS=26594 78.918503 429.0 80.916496 14.0 81.034203 71.0 83.049896 474.0 93.034401 70.0 107.050201 11.0 108.021599 12.0 109.029503 138.0 111.045197 23.0 121.029503 999.0 123.045197 259.0 133.029404 57.0 135.045303 53.0 137.024506 203.0 155.035095 199.0 161.024506 155.0 179.035202 25.0 323.077515 14.0 405.118988 149.0 447.1297 161.0 527.155884 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348134 PEPMASS=625.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.2148 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:10270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348134 SCANS=26595 50.3507 58.0 50.809898 63.0 53.1362 64.0 58.706001 64.0 59.0131 314.0 63.6516 70.0 64.871399 58.0 68.319397 58.0 68.395103 66.0 71.013199 267.0 71.473396 68.0 71.840599 60.0 72.8451 58.0 85.028999 78.0 85.352501 64.0 86.283096 69.0 89.024002 317.0 89.307503 74.0 89.978401 70.0 91.912201 197.0 96.147003 68.0 101.0242 224.0 103.382401 71.0 113.024498 167.0 127.725197 64.0 130.944199 64.0 141.2146 68.0 146.509506 71.0 161.045105 86.0 165.128494 281.0 169.014099 105.0 180.973801 80.0 183.138901 999.0 184.142502 143.0 195.441101 66.0 221.800598 78.0 223.0625 72.0 227.129303 164.0 227.829193 76.0 235.082703 79.0 296.057007 110.0 316.821686 74.0 331.153992 136.0 375.872986 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348135 PEPMASS=1315.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179919-03!3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid (delta mass: 658.1476 Da; putative annotation: N/A; putative formula: C38H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_RG3_01_3185:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348135 SCANS=26596 99.045502 30.0 101.0252 15.0 125.023499 62.0 161.023697 21.0 163.0009 17.0 191.000198 62.0 203.055298 23.0 206.021698 14.0 305.0896 88.0 323.054413 16.0 336.028015 245.0 337.031403 16.0 351.051208 999.0 352.055908 107.0 393.06369 40.0 657.146301 134.0 658.150818 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348136 PEPMASS=151.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 40.9885 Da; putative annotation: N/A; putative formula: CH-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348136 SCANS=26597 15.8363 31.0 16.283501 28.0 16.366501 28.0 16.662001 28.0 16.681299 28.0 17.111401 28.0 17.2687 28.0 17.5509 28.0 19.826599 28.0 25.627899 31.0 30.851601 31.0 38.1035 68.0 38.266998 47.0 39.550098 28.0 40.013599 28.0 40.055599 28.0 41.270802 81.0 41.626202 28.0 41.645599 28.0 41.9981 804.0 42.021 248.0 42.126801 43.0 42.233101 31.0 42.522202 28.0 44.438702 28.0 44.458698 28.0 45.323799 28.0 52.864201 31.0 55.4874 171.0 71.554497 31.0 79.957497 143.0 80.965797 121.0 81.032997 186.0 92.0243 137.0 95.549103 65.0 95.689102 56.0 96.161797 102.0 98.085098 31.0 108.020599 267.0 108.356697 81.0 109.022499 192.0 109.0952 65.0 118.004204 239.0 118.018097 56.0 126.009903 168.0 132.217407 31.0 136.292099 78.0 138.603394 37.0 151.026093 999.0 151.156006 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348137 PEPMASS=244.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 65.0203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348137 SCANS=26598 59.014 999.0 60.017899 289.0 82.029701 20.0 87.009399 61.0 96.008698 192.0 97.039299 107.0 98.023697 108.0 111.018204 138.0 125.035896 256.0 126.037498 453.0 135.054001 51.0 136.041901 115.0 137.034302 396.0 138.054001 77.0 142.067093 104.0 151.050995 80.0 153.065796 567.0 154.069702 743.0 156.080902 82.0 156.1035 545.0 168.065094 57.0 178.067902 233.0 179.052795 88.0 183.060898 74.0 184.056793 178.0 184.108398 44.0 196.072495 306.0 200.092804 123.0 226.063293 66.0 226.075394 66.0 226.089096 98.0 227.055298 132.0 228.057495 99.0 244.077393 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348138 PEPMASS=313.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4687 - 40.0 eV (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_C_FrNEG:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348138 SCANS=26599 61.9879 51.0 61.988098 54.0 61.9883 35.0 65.014 45.0 65.014198 55.0 65.014503 41.0 65.998199 40.0 75.008102 60.0 75.0084 94.0 75.008698 97.0 75.009003 64.0 79.957001 40.0 79.957298 47.0 92.0243 71.0 92.024696 186.0 92.025101 311.0 92.025497 374.0 92.025902 273.0 92.026398 152.0 92.026802 47.0 94.980598 39.0 94.981003 37.0 96.959396 39.0 96.9599 59.0 96.960297 57.0 96.9608 36.0 108.019501 49.0 108.019997 78.0 108.020599 80.0 108.021103 53.0 126.029602 78.0 126.030296 133.0 126.030998 170.0 126.031601 130.0 126.032303 75.0 135.028397 46.0 135.029099 165.0 135.029907 469.0 135.030594 794.0 135.031403 999.0 135.032104 755.0 135.032806 435.0 135.0336 140.0 135.034302 38.0 267.069 64.0 267.071106 123.0 267.073212 178.0 267.075195 158.0 267.077301 97.0 267.079315 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348139 PEPMASS=274.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_NQ_CY:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348139 SCANS=26600 76.573196 31.0 98.229897 37.0 100.727402 33.0 110.350899 31.0 172.0392 37.0 176.686401 38.0 189.000793 44.0 190.008698 69.0 194.121796 34.0 196.039703 300.0 200.016495 82.0 202.031097 54.0 215.003601 304.0 224.212708 61.0 229.019897 109.0 230.002701 74.0 230.027603 999.0 256.006195 164.0 273.965088 50.0 274.016602 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348140 PEPMASS=721.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 542.3086 Da; putative annotation: N/A; putative formula: C41H38N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:4409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348140 SCANS=26601 57.034599 17.0 59.013901 862.0 69.034698 35.0 71.013901 516.0 72.993202 13.0 73.029503 92.0 81.034698 17.0 83.013901 52.0 85.029602 100.0 87.008797 91.0 89.024498 395.0 91.4599 38.0 95.013802 30.0 97.029602 88.0 99.009003 29.0 101.024498 421.0 111.045601 10.0 113.024498 171.0 119.035004 138.0 125.024498 112.0 131.0354 15.0 133.051102 19.0 141.019806 11.0 143.035095 69.0 149.045807 13.0 161.045395 89.0 179.056198 65.0 185.0457 19.0 203.412598 10.0 217.071701 17.0 221.067001 33.0 235.082397 123.0 245.066895 12.0 253.093506 30.0 263.076294 23.0 277.217407 999.0 287.077209 15.0 305.087585 11.0 397.135315 216.0 415.145691 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348141 PEPMASS=458.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 219.0449 Da; putative annotation: N/A; putative formula: C11H10NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:13_Lab_33_A5M_Neg_MS2_2_28_07_2021:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348141 SCANS=26602 236.057602 175.0 238.084305 175.0 238.092194 175.0 239.070999 175.0 239.982193 175.0 240.056503 175.0 241.067902 175.0 242.0242 175.0 243.071396 175.0 245.092896 175.0 246.071503 175.0 250.074997 175.0 251.091003 175.0 262.153687 325.0 327.148285 325.0 362.135193 325.0 368.146606 325.0 396.1362 325.0 412.102814 325.0 412.115295 325.0 412.131805 325.0 412.140106 325.0 412.160889 325.0 414.08139 325.0 414.089691 325.0 414.093811 325.0 414.114594 325.0 414.118805 500.0 414.129211 500.0 414.141602 500.0 440.111786 325.0 440.115997 325.0 458.035004 325.0 458.056793 325.0 458.072113 325.0 458.07431 325.0 458.085205 325.0 458.087402 325.0 458.093903 325.0 458.098297 674.0 458.102692 674.0 458.113586 500.0 458.118011 325.0 458.120087 325.0 458.124512 999.0 458.128906 500.0 458.137604 674.0 458.144196 500.0 458.15509 500.0 458.17691 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348142 PEPMASS=437.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Undulatoside A (delta mass: 83.9846 Da; putative annotation: N/A; putative formula: C3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348142 SCANS=26603 119.373497 19.0 148.749496 74.0 173.531403 304.0 173.550705 451.0 274.01181 326.0 275.019287 999.0 275.054596 42.0 276.022491 85.0 337.093597 140.0 353.088287 91.0 369.081909 48.0 391.013092 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348143 PEPMASS=661.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.1297 Da; putative annotation: N/A; putative formula: C21H38S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:12042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348143 SCANS=26604 59.013302 332.0 71.013397 506.0 75.236702 138.0 79.546898 140.0 79.639 145.0 86.4944 138.0 89.0242 626.0 101.0243 333.0 112.986099 210.0 113.024498 306.0 145.537094 144.0 145.830399 139.0 169.014801 161.0 179.056198 181.0 207.765594 151.0 291.196686 999.0 341.109009 194.0 398.329712 159.0 410.276703 178.0 421.722107 146.0 459.971985 182.0 525.124023 164.0 580.490723 181.0 588.609924 181.0 608.360901 168.0 622.378418 182.0 651.448792 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348144 PEPMASS=665.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 182.0928 Da; putative annotation: N/A; putative formula: C6H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:9718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348144 SCANS=26605 53.0457 33.0 57.934101 38.0 59.013199 69.0 66.414803 35.0 69.003304 38.0 71.551903 39.0 72.3815 43.0 75.406898 40.0 77.493896 36.0 77.525002 37.0 86.186096 45.0 91.9142 89.0 109.1483 43.0 122.032799 49.0 123.838097 44.0 124.0168 44.0 125.024399 236.0 132.176407 47.0 141.020096 42.0 151.003799 55.0 155.107605 113.0 166.122101 46.0 168.006104 75.0 169.014099 999.0 190.127304 45.0 190.767105 45.0 199.097595 79.0 205.086899 320.0 207.744003 47.0 211.024796 477.0 212.028397 58.0 213.521393 48.0 228.716705 47.0 241.035202 89.0 271.045807 510.0 272.049194 61.0 300.997314 50.0 301.056091 70.0 313.056702 151.0 327.123688 530.0 328.127014 123.0 436.553406 55.0 448.588287 64.0 454.09079 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348145 PEPMASS=230.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 60.1119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_0HRS_2_Lipid_049_NEG_23Nov16_Precious_HSS-T3_A924:scan:8115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348145 SCANS=26606 59.097698 91.0 87.1698 54.0 93.097702 56.0 94.2173 66.0 102.074097 43.0 111.155502 71.0 112.232201 572.0 115.126503 41.0 116.193497 181.0 117.138199 45.0 125.3507 162.0 128.180206 461.0 130.108704 50.0 147.063904 47.0 148.100098 37.0 151.190994 69.0 154.063004 67.0 158.095901 280.0 163.173599 131.0 168.109299 79.0 170.0383 999.0 172.1978 255.0 173.227005 82.0 186.149399 919.0 187.269806 104.0 188.126205 177.0 189.252899 250.0 203.111603 105.0 212.261307 627.0 213.015701 98.0 215.141098 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348146 PEPMASS=1487.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate (delta mass: 744.2503 Da; putative annotation: N/A; putative formula: C35H36N8O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_BA10_01_3252:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348146 SCANS=26607 134.036194 13.0 145.070602 16.0 163.047607 13.0 163.076599 852.0 164.077805 12.0 181.053207 21.0 207.066101 55.0 225.079697 61.0 267.088013 999.0 268.091888 101.0 475.163513 165.0 476.165314 32.0 743.249878 124.0 744.256226 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348147 PEPMASS=207.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 58.0583 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348147 SCANS=26608 59.013699 400.0 61.9883 45.0 71.013603 345.0 73.029297 999.0 85.029297 50.0 87.008598 61.0 89.0243 115.0 96.960197 24.0 99.925697 59.0 112.607399 24.0 131.034805 51.0 133.050598 48.0 134.570908 20.0 161.045593 234.0 179.073303 21.0 206.825104 26.0 207.102402 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348148 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.1826 Da; putative annotation: N/A; putative formula: C13H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_01:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348148 SCANS=26609 55.017799 33.0 57.033501 92.0 59.012798 66.0 69.033501 11.0 71.012802 87.0 72.991997 26.0 73.028397 18.0 74.965401 14.0 75.007698 999.0 83.012802 41.0 85.028503 740.0 87.007797 45.0 89.023399 12.0 95.012802 80.0 99.007797 44.0 113.023399 457.0 115.002502 19.0 116.010399 19.0 117.018204 21.0 129.018402 62.0 130.997604 43.0 157.013504 59.0 175.024094 11.0 274.880493 13.0 292.891602 14.0 311.185791 36.0 352.85791 206.0 353.196411 52.0 353.858612 17.0 370.868591 933.0 371.207397 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348149 PEPMASS=841.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 662.9065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D9_Hand_swab_pre_Tomato:scan:4110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348149 SCANS=26610 51.807301 22.0 54.5289 23.0 59.013302 999.0 60.8106 27.0 61.987499 66.0 65.4132 24.0 68.994904 135.0 71.009598 33.0 71.013199 601.0 71.0494 52.0 85.0289 52.0 87.008301 26.0 87.474403 25.0 89.0186 33.0 89.0243 809.0 90.999702 121.0 96.990501 122.0 100.960899 56.0 100.992599 30.0 101.024498 640.0 103.274597 30.0 103.995102 63.0 112.985901 34.0 113.024696 309.0 116.995697 29.0 119.034798 405.0 124.986198 232.0 131.035202 42.0 137.002197 54.0 143.035202 39.0 146.988403 754.0 157.008408 68.0 161.025101 52.0 161.044495 28.0 179.0578 116.0 183.929794 29.0 206.212296 29.0 221.004593 57.0 221.082397 208.0 228.907898 28.0 337.347809 233.0 359.959198 36.0 383.357513 104.0 409.459412 34.0 438.39859 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348150 PEPMASS=735.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 560.1959 Da; putative annotation: N/A; putative formula: C35H24N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348150 SCANS=26611 54.4548 16.0 55.869202 17.0 59.0135 64.0 71.013496 87.0 71.017799 24.0 71.466797 15.0 72.992996 29.0 73.029198 113.0 73.891296 17.0 85.029198 107.0 87.0084 103.0 89.024101 999.0 89.030602 35.0 95.013496 73.0 97.029198 22.0 101.023804 28.0 103.040001 25.0 113.023903 490.0 115.003998 20.0 115.612297 16.0 116.665802 16.0 126.004303 17.0 131.034302 47.0 133.963196 19.0 143.034897 37.0 161.045807 53.0 166.832108 16.0 175.024704 68.0 178.260193 21.0 210.393799 17.0 243.050797 50.0 251.077499 25.0 293.088806 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348151 PEPMASS=348.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 173.0327 Da; putative annotation: N/A; putative formula: C6H7NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF88_NEG:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348151 SCANS=26612 61.987801 149.0 71.013199 37.0 72.992401 13.0 75.008202 45.0 85.0289 232.0 87.007896 31.0 89.023697 21.0 95.013298 112.0 99.008102 99.0 103.002899 20.0 109.0289 277.0 113.023697 546.0 115.0028 21.0 117.018799 38.0 129.018402 31.0 175.024002 136.0 183.028702 13.0 285.060303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348152 PEPMASS=385.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 206.0956 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:1_Col_0h:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348152 SCANS=26613 57.076401 27.0 59.012901 649.0 63.553902 27.0 70.101196 25.0 70.461197 27.0 71.012901 335.0 72.991997 26.0 73.028397 56.0 75.948799 26.0 77.4608 25.0 85.028603 55.0 89.023399 160.0 89.164001 29.0 93.031998 25.0 101.023598 130.0 102.604202 28.0 111.623497 28.0 112.984802 28.0 113.023598 200.0 119.033897 67.0 119.566498 26.0 120.057404 52.0 121.441704 28.0 133.102005 35.0 135.117599 261.0 142.501007 28.0 146.073105 57.0 149.023605 42.0 159.117493 73.0 161.097 399.0 179.1073 999.0 193.123199 36.0 203.107605 98.0 203.281799 29.0 217.605698 27.0 221.118393 41.0 221.430603 34.0 223.061096 52.0 223.097702 120.0 232.428406 28.0 235.547607 27.0 261.339111 25.0 263.131012 29.0 264.56369 31.0 265.108185 26.0 269.801208 28.0 281.771912 26.0 284.513794 27.0 302.718506 28.0 309.203796 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348153 PEPMASS=442.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 267.0559 Da; putative annotation: N/A; putative formula: C14H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348153 SCANS=26614 54.070099 43.0 57.294498 38.0 59.0135 73.0 60.334999 48.0 71.013702 133.0 72.992897 187.0 84.638199 56.0 85.029297 319.0 86.0327 66.0 89.0243 141.0 90.027199 50.0 92.060402 67.0 94.185402 41.0 95.013901 64.0 103.003601 85.0 113.024399 999.0 114.027802 298.0 130.087402 71.0 133.013794 95.0 142.024506 50.0 146.156906 42.0 152.996094 55.0 153.866196 47.0 157.013901 65.0 175.025208 58.0 176.028702 45.0 187.395798 46.0 188.768402 47.0 193.035706 160.0 221.054993 77.0 222.058807 114.0 239.026703 50.0 312.857391 47.0 370.233704 59.0 406.189911 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348154 PEPMASS=335.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 156.0795 Da; putative annotation: N/A; putative formula: C9H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348154 SCANS=26615 59.012699 594.0 61.9874 249.0 71.012802 660.0 72.991699 96.0 89.023201 519.0 89.834503 91.0 101.022903 190.0 113.022903 132.0 114.054901 103.0 119.0336 194.0 122.023697 344.0 128.034302 155.0 130.820206 100.0 131.034698 116.0 131.071198 151.0 137.118607 93.0 139.039307 182.0 155.069595 195.0 162.333099 117.0 164.070694 128.0 176.082504 787.0 180.066101 249.0 273.126495 147.0 291.14621 516.0 317.07901 111.0 317.117004 184.0 335.089508 141.0 335.134705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348155 PEPMASS=1258.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 920.9945 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8288:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348155 SCANS=26616 84.716599 13.0 88.657799 14.0 93.0326 15.0 111.0448 49.0 113.025299 13.0 119.0476 63.0 137.025406 12.0 155.033707 52.0 163.0383 255.0 173.044601 999.0 174.048706 36.0 337.095306 180.0 338.096985 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348156 PEPMASS=362.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 183.9117 Da; putative annotation: N/A; putative formula: C2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:6485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348156 SCANS=26617 55.0173 11.0 57.0331 126.0 59.012402 740.0 70.0121 11.0 71.012299 341.0 71.0485 16.0 72.902901 12.0 73.027802 25.0 81.069 24.0 83.012199 16.0 83.048302 38.0 85.027802 53.0 87.007103 20.0 89.022797 496.0 95.011902 22.0 96.258102 11.0 100.906197 15.0 101.022697 365.0 112.439903 10.0 113.022697 206.0 113.911301 11.0 116.926903 86.0 116.970703 747.0 119.033203 257.0 121.100502 215.0 128.270004 11.0 131.0336 24.0 137.095398 50.0 137.553604 11.0 139.099197 21.0 139.110992 287.0 141.015503 65.0 143.033005 39.0 161.0439 29.0 179.054794 57.0 179.916595 15.0 183.1008 521.0 193.033203 13.0 198.937698 113.0 198.973495 19.0 199.058594 11.0 201.111206 20.0 214.968903 37.0 216.947601 24.0 220.911804 12.0 243.878601 16.0 258.959503 116.0 261.887909 13.0 302.948486 16.0 363.16391 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348157 PEPMASS=543.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.1163 Da; putative annotation: N/A; putative formula: C21H21N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348157 SCANS=26618 55.135799 97.0 59.012501 999.0 71.012398 582.0 74.110901 111.0 81.349297 108.0 89.023003 682.0 101.022903 551.0 107.5215 116.0 113.023102 277.0 119.0336 192.0 162.249298 122.0 183.627396 125.0 242.059494 134.0 245.083206 221.0 260.105804 297.0 289.108887 156.0 293.140686 288.0 315.088501 334.0 319.118805 581.0 337.130188 193.0 345.098694 493.0 381.120392 131.0 455.197113 204.0 468.851807 121.0 499.183502 293.0 525.161011 360.0 543.171021 817.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348158 PEPMASS=541.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol (delta mass: 119.9565 Da; putative annotation: N/A; putative formula: N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348158 SCANS=26619 59.012299 14.0 59.455799 12.0 63.2048 11.0 71.012199 13.0 77.365196 11.0 79.707901 12.0 89.022797 15.0 92.913002 13.0 96.958702 23.0 96.968102 61.0 109.028 41.0 123.0439 14.0 125.023201 78.0 137.0233 156.0 137.087601 13.0 151.039001 122.0 161.059204 15.0 165.018799 28.0 167.034393 13.0 179.034103 31.0 203.071106 34.0 205.050201 45.0 245.081299 152.0 256.981903 41.0 270.99649 33.0 289.071899 999.0 301.07251 15.0 308.162201 14.0 316.096191 29.0 331.11969 60.0 421.11499 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348159 PEPMASS=435.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 205.9985 Da; putative annotation: N/A; putative formula: C7H11OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348159 SCANS=26620 78.957603 373.0 80.963699 201.0 96.968201 285.0 110.974403 559.0 111.018402 26.0 138.978806 30.0 150.979095 33.0 192.990097 22.0 211.000504 146.0 280.022308 94.0 323.02829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348160 PEPMASS=588.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 439.3322 Da; putative annotation: N/A; putative formula: C19H41N11O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096903_n:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348160 SCANS=26621 52.733101 60.0 59.012402 999.0 71.012398 663.0 77.977402 53.0 85.027901 100.0 89.023003 900.0 93.032997 167.0 99.790199 64.0 101.023003 803.0 111.786301 72.0 112.984398 343.0 113.023201 367.0 119.033401 436.0 143.0345 74.0 149.044205 78.0 180.972 80.0 225.222198 190.0 248.960098 121.0 270.244598 97.0 271.228485 110.0 296.262085 124.0 311.17041 75.0 390.301086 92.0 408.312897 149.0 588.377686 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348161 PEPMASS=683.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 508.231 Da; putative annotation: N/A; putative formula: C26H36O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348161 SCANS=26622 57.0331 45.0 59.012501 199.0 63.792301 13.0 63.7967 12.0 71.012398 118.0 72.9916 40.0 73.028198 20.0 75.007202 65.0 83.664101 16.0 85.028 406.0 87.007301 32.0 89.023003 52.0 93.891296 14.0 95.012299 128.0 99.007202 138.0 103.0019 40.0 112.302299 16.0 113.022903 516.0 113.030403 32.0 115.002296 22.0 117.018204 60.0 129.017395 38.0 165.076797 36.0 165.091003 999.0 175.023804 113.0 193.033997 21.0 205.739502 19.0 341.123505 170.0 410.555511 18.0 583.421387 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348162 PEPMASS=823.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 11b,13-Dihydrolactucopicrin (delta mass: 412.1751 Da; putative annotation: N/A; putative formula: C22H36O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8378:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348162 SCANS=26623 106.044296 12.0 107.050797 40.0 115.185501 12.0 117.0672 13.0 121.0681 23.0 128.869797 12.0 133.032501 12.0 133.063293 30.0 142.083405 12.0 151.039505 519.0 151.071503 26.0 152.044296 11.0 152.061996 11.0 156.843994 14.0 157.067001 32.0 161.061295 16.0 163.073105 13.0 167.082199 13.0 169.104904 14.0 170.074997 12.0 171.086197 19.0 171.125107 13.0 173.060394 11.0 174.055496 13.0 185.065704 10.0 185.100296 30.0 186.053802 19.0 187.082397 13.0 187.113602 31.0 197.096298 25.0 199.076599 50.0 200.083405 72.0 203.121399 11.0 213.093796 87.0 214.067902 13.0 214.096298 29.0 215.107895 999.0 216.111893 36.0 229.086304 13.0 232.0793 35.0 233.115402 10.0 257.079102 26.0 258.087585 33.0 259.098297 160.0 260.092407 13.0 277.108398 54.0 402.906006 12.0 411.14209 71.0 412.142303 12.0 655.26593 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348163 PEPMASS=403.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 62.3511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348163 SCANS=26624 59.012402 204.0 61.016602 12.0 61.9869 33.0 66.201401 12.0 71.012398 58.0 89.022903 171.0 90.026398 30.0 91.0271 34.0 101.023003 59.0 102.026199 10.0 103.027199 13.0 113.022797 49.0 119.033501 79.0 120.036903 14.0 121.028 85.0 121.037804 21.0 123.0438 60.0 131.033493 14.0 143.034103 29.0 144.037094 11.0 145.037903 12.0 161.0448 42.0 162.047806 15.0 163.048096 22.0 179.055695 172.0 180.058594 74.0 181.059494 142.0 267.231903 12.0 279.2323 62.0 281.232208 10.0 281.247803 44.0 299.200714 13.0 341.108093 148.0 342.111206 116.0 343.112793 999.0 344.115509 16.0 359.260406 13.0 403.191803 16.0 403.247711 41.0 403.323395 11.0 403.356293 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348164 PEPMASS=668.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 489.167 Da; putative annotation: N/A; putative formula: C21H31NO10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_29_HILICneg:scan:14322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348164 SCANS=26625 50.376099 20.0 59.014 339.0 60.017502 37.0 61.018299 33.0 71.013901 222.0 72.017502 50.0 73.018402 23.0 73.0299 28.0 74.2491 43.0 85.029602 26.0 87.008904 60.0 89.024498 286.0 90.027901 60.0 91.028999 52.0 101.024597 250.0 102.028198 61.0 103.0289 29.0 113.024101 97.0 114.027901 46.0 119.035301 67.0 120.0383 21.0 131.035294 29.0 143.035507 64.0 144.038803 32.0 161.045105 56.0 162.049194 36.0 163.049805 32.0 179.056198 196.0 180.060104 78.0 181.061203 61.0 221.067703 71.0 222.068695 28.0 223.071594 27.0 224.0737 31.0 341.110107 22.0 342.113098 71.0 343.11499 73.0 344.11911 47.0 383.119507 150.0 384.123413 242.0 385.12619 292.0 386.128815 247.0 445.143005 45.0 446.150299 43.0 475.7724 25.0 486.156189 48.0 487.154205 46.0 488.161102 82.0 668.223206 999.0 668.419678 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348165 PEPMASS=753.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 574.3508 Da; putative annotation: N/A; putative formula: C33H50O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:6604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348165 SCANS=26626 59.0126 984.0 71.012497 701.0 72.991699 66.0 85.028099 120.0 89.023003 469.0 90.503403 52.0 91.184303 54.0 95.012604 60.0 101.023003 363.0 101.106499 57.0 113.022903 251.0 119.033699 169.0 143.033798 114.0 179.054901 160.0 195.0569 55.0 210.318893 65.0 216.203995 56.0 258.101013 59.0 263.077393 999.0 281.088409 73.0 297.238495 63.0 518.744995 66.0 551.7995 69.0 616.030212 75.0 651.911621 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348166 PEPMASS=1393.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1214.5756 Da; putative annotation: N/A; putative formula: C62H86N8O13S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348166 SCANS=26627 52.558601 85.0 58.738499 85.0 59.012901 999.0 59.699501 95.0 63.0117 110.0 71.013199 650.0 73.028999 242.0 73.090302 98.0 83.013397 138.0 85.029198 185.0 89.023903 727.0 101.024002 495.0 104.388199 131.0 104.530296 121.0 113.024399 394.0 117.979301 101.0 118.977097 97.0 119.007004 101.0 119.035004 158.0 161.0457 179.0 179.056396 120.0 188.368195 108.0 221.067398 325.0 270.901703 118.0 339.125305 128.0 404.879486 133.0 572.093872 129.0 615.286804 254.0 711.101624 148.0 777.338623 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348167 PEPMASS=559.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 380.2592 Da; putative annotation: N/A; putative formula: C21H37N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-2_NEG:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348167 SCANS=26628 51.986301 57.0 52.545502 62.0 59.014099 999.0 59.516899 63.0 71.014198 491.0 73.0299 309.0 74.399498 59.0 82.676697 59.0 83.014297 65.0 85.0299 63.0 89.024803 344.0 90.420197 67.0 95.015198 79.0 99.951302 60.0 101.024902 455.0 112.986198 86.0 113.024696 319.0 116.9291 98.0 119.035896 171.0 125.981796 64.0 134.207108 56.0 143.035995 77.0 155.904404 60.0 161.047302 139.0 161.142197 54.0 165.127594 53.0 175.923294 60.0 183.292603 56.0 189.438095 57.0 271.061615 132.0 286.0867 183.0 287.095703 236.0 292.897003 67.0 382.850708 65.0 383.5354 61.0 397.223999 117.0 482.676086 61.0 497.637787 62.0 557.977173 75.0 559.192078 120.0 559.295471 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348168 PEPMASS=464.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 285.1215 Da; putative annotation: N/A; putative formula: C13H19NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348168 SCANS=26629 59.0131 999.0 61.150002 48.0 70.029503 49.0 71.013298 756.0 72.302101 49.0 72.992599 177.0 73.024597 44.0 73.029099 54.0 75.008598 61.0 83.013298 78.0 85.029297 164.0 87.925102 223.0 89.0242 417.0 92.043404 57.0 99.008904 405.0 99.925797 85.0 101.021797 414.0 103.917503 672.0 104.9226 525.0 105.930496 90.0 108.075897 79.0 109.365601 48.0 113.015701 142.0 114.937401 70.0 119.019798 154.0 120.603203 52.0 123.931503 368.0 133.036499 62.0 138.914703 51.0 153.029907 123.0 157.167496 50.0 164.058502 50.0 167.083893 66.0 178.0401 353.0 182.109604 156.0 188.0616 54.0 192.056793 161.0 205.067596 58.0 207.082993 682.0 222.107407 748.0 234.072998 74.0 235.077393 56.0 240.118393 64.0 266.10321 623.0 284.1138 70.0 336.678589 54.0 345.053101 97.0 364.1604 100.0 428.160492 78.0 446.165588 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348169 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 388.1158 Da; putative annotation: N/A; putative formula: C20H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348169 SCANS=26630 59.009399 28.0 59.012501 999.0 63.0205 28.0 67.017601 59.0 68.996803 209.0 69.033302 143.0 69.838799 27.0 69.842499 57.0 71.012497 441.0 72.991699 39.0 85.028099 86.0 89.023102 303.0 93.033401 41.0 95.012703 33.0 95.048798 109.0 96.778397 26.0 99.007698 28.0 101.023102 309.0 111.007301 52.0 113.023003 142.0 119.0336 160.0 119.048897 23.0 121.028 179.0 123.0438 34.0 127.038696 51.0 135.043701 69.0 139.002396 47.0 139.038605 24.0 143.033905 54.0 147.044006 49.0 149.022903 98.0 153.054092 20.0 161.044403 47.0 163.038696 103.0 165.054092 25.0 179.055405 117.0 179.069901 28.0 181.0495 50.0 191.034302 30.0 209.045303 29.0 223.060501 312.0 241.072098 25.0 303.0867 26.0 359.135193 29.0 371.099213 43.0 373.092407 114.0 403.124695 132.0 405.117096 40.0 506.050507 20.0 567.171082 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348170 PEPMASS=889.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 710.6243 Da; putative annotation: N/A; putative formula: C46H83N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:4111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348170 SCANS=26631 51.473301 38.0 59.013199 983.0 61.9879 283.0 68.886902 40.0 71.013 547.0 73.959 52.0 79.937202 52.0 83.0494 48.0 85.029602 63.0 89.0242 999.0 100.9608 79.0 101.024399 666.0 112.985901 91.0 113.017799 45.0 113.0243 389.0 119.027496 46.0 119.035004 417.0 137.079803 51.0 143.036804 53.0 146.988495 265.0 149.079407 48.0 156.160904 50.0 164.996597 64.0 179.055405 73.0 187.098099 91.0 236.848206 47.0 269.124603 62.0 271.171387 51.0 337.348602 216.0 438.398987 314.0 439.402008 241.0 526.157288 60.0 843.680298 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348171 PEPMASS=784.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 438.0986 Da; putative annotation: N/A; putative formula: C20H22O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS868:FRAG_NEG:scan:3906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348171 SCANS=26632 78.9543 22.0 78.955002 32.0 78.955704 55.0 78.956299 95.0 78.957001 214.0 78.957603 501.0 78.958298 824.0 78.959 999.0 78.959602 724.0 78.960297 391.0 78.960999 85.0 96.966003 17.0 96.966904 49.0 96.967796 112.0 96.968803 182.0 96.969704 206.0 96.970596 142.0 96.971497 72.0 96.972397 16.0 134.044006 14.0 134.045502 36.0 134.046997 46.0 134.048401 34.0 134.049896 16.0 158.922699 20.0 158.924606 41.0 158.926498 45.0 158.928406 30.0 180.988403 17.0 180.990707 21.0 180.993103 20.0 180.995407 13.0 198.067902 14.0 212.083496 14.0 346.042511 25.0 346.048615 48.0 346.054688 68.0 346.060913 59.0 346.066986 35.0 437.071289 23.0 437.079987 40.0 437.088715 47.0 437.09729 33.0 437.105988 16.0 599.310913 13.0 613.602905 14.0 672.260193 13.0 740.343323 16.0 740.362427 18.0 740.38147 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348172 PEPMASS=341.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.1702 Da; putative annotation: N/A; putative formula: C12H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:5235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348172 SCANS=26633 52.004799 19.0 71.014099 82.0 72.993301 32.0 73.029503 41.0 75.009003 30.0 85.027 22.0 85.0298 412.0 89.024597 23.0 95.014198 143.0 99.009102 56.0 101.024696 24.0 110.092598 19.0 112.930702 16.0 113.0205 29.0 113.024902 579.0 113.097397 22.0 130.984406 27.0 131.035507 34.0 133.014801 32.0 141.945694 18.0 145.0 115.0 149.097702 72.0 153.090805 20.0 157.015396 19.0 159.103394 999.0 160.695602 20.0 165.093002 410.0 166.041 20.0 167.071304 19.0 169.5103 17.0 170.744293 18.0 174.077698 17.0 175.025894 82.0 181.085602 26.0 186.819901 18.0 199.095993 30.0 202.264801 21.0 209.119095 20.0 220.382599 18.0 223.096298 123.0 227.078705 126.0 229.054794 106.0 241.107407 37.0 273.172302 23.0 341.196686 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348173 PEPMASS=625.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.1422 Da; putative annotation: Diderroside; putative formula: C19H26O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348173 SCANS=26634 58.005299 11.0 59.013199 123.0 68.997704 12.0 69.034103 38.0 71.013298 138.0 72.992699 10.0 87.008499 12.0 89.0242 284.0 101.0243 162.0 113.024399 82.0 119.034897 121.0 121.029503 36.0 131.035004 16.0 143.034805 30.0 161.045303 32.0 162.027802 10.0 179.056198 190.0 181.050903 11.0 197.081894 13.0 223.061096 169.0 403.124512 999.0 565.177185 63.0 625.207825 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348174 PEPMASS=661.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 486.2457 Da; putative annotation: Docynicaside A; putative formula: C24H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348174 SCANS=26635 55.017899 14.0 57.033699 73.0 59.013 306.0 67.018097 15.0 68.997498 15.0 71.0131 324.0 72.992401 75.0 73.028801 29.0 75.008102 115.0 83.013 19.0 84.021202 15.0 85.028999 640.0 86.032303 26.0 87.008301 92.0 89.023903 73.0 95.013496 164.0 99.008499 208.0 101.0243 12.0 103.003502 88.0 111.008499 18.0 113.024399 798.0 114.027802 43.0 115.003502 51.0 117.019302 69.0 129.019302 43.0 133.014008 24.0 139.003693 12.0 143.107697 999.0 144.111099 70.0 153.017395 12.0 154.996201 11.0 157.014297 14.0 163.076599 10.0 165.091995 182.0 166.095398 14.0 175.024597 191.0 176.028503 13.0 193.035294 25.0 309.205902 20.0 319.139709 329.0 320.143097 55.0 341.123901 145.0 342.127502 23.0 485.236603 112.0 486.239502 29.0 517.152588 33.0 661.269226 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348175 PEPMASS=475.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 326.177 Da; putative annotation: N/A; putative formula: C15H26N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348175 SCANS=26636 59.012402 546.0 60.015701 60.0 61.016602 50.0 71.012398 568.0 72.015602 83.0 73.016602 35.0 73.027901 86.0 78.957497 37.0 81.033096 42.0 85.028099 96.0 87.0075 36.0 87.0439 28.0 89.022903 999.0 90.026199 174.0 91.027298 125.0 97.028099 91.0 99.007401 145.0 99.043198 42.0 99.0802 44.0 101.023102 193.0 113.022797 154.0 115.038498 50.0 119.033997 47.0 125.023102 388.0 125.059502 46.0 126.026497 158.0 127.027603 47.0 131.033707 145.0 132.037094 58.0 133.064102 129.0 134.0681 47.0 143.033798 47.0 145.085907 451.0 149.044403 109.0 150.048096 39.0 151.049103 46.0 161.044205 47.0 219.054794 47.0 233.066895 204.0 234.069901 183.0 235.071304 170.0 293.088104 193.0 294.090912 283.0 295.09259 338.0 327.113403 36.0 345.123688 66.0 347.139099 77.0 429.167297 68.0 429.247498 29.0 475.22229 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348176 PEPMASS=739.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 560.4095 Da; putative annotation: N/A; putative formula: C35H52N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:2383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348176 SCANS=26637 51.334702 42.0 53.243301 45.0 59.0126 287.0 59.0368 47.0 61.987099 59.0 65.5541 47.0 71.012703 240.0 84.007797 53.0 89.023399 466.0 101.023201 340.0 113.023003 112.0 119.034203 306.0 124.000702 43.0 131.033493 50.0 137.609604 44.0 143.034393 105.0 159.749405 44.0 161.0457 96.0 163.060806 72.0 179.056595 73.0 205.0728 92.0 693.460205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348177 PEPMASS=677.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 336.1949 Da; putative annotation: N/A; putative formula: C20H24N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:11238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348177 SCANS=26638 54.4188 96.0 59.013199 434.0 71.013298 500.0 77.703796 99.0 81.529198 100.0 82.703697 130.0 87.0084 183.0 89.024002 999.0 91.912903 266.0 91.915497 147.0 93.856003 111.0 100.426903 124.0 101.0242 421.0 109.754997 122.0 111.400002 117.0 112.985703 444.0 113.024498 451.0 116.9282 153.0 119.035004 450.0 121.066002 474.0 125.097298 140.0 125.4095 119.0 131.740204 129.0 169.014603 155.0 185.118301 496.0 198.521194 137.0 205.087402 160.0 209.118698 164.0 211.134293 134.0 235.134399 303.0 236.879593 122.0 307.191986 388.0 341.110596 165.0 389.18631 123.0 654.243774 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348178 PEPMASS=309.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 43.9866 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:7756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348178 SCANS=26639 117.034698 12.0 133.029495 18.0 145.029404 132.0 146.032898 13.0 161.024307 106.0 162.027405 12.0 177.019196 33.0 189.019196 85.0 190.022797 11.0 205.014099 38.0 214.998505 16.0 221.045395 13.0 233.009094 999.0 234.012497 142.0 235.013504 10.0 265.035187 132.0 266.038605 22.0 309.025085 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348179 PEPMASS=190.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 17.2723 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0115_3:scan:5845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348179 SCANS=26640 57.033199 17.0 72.991798 31.0 73.028198 20.0 85.028198 218.0 87.007401 205.0 111.003998 13.0 111.0075 999.0 111.028503 12.0 117.017998 70.0 129.018097 106.0 154.997406 83.0 173.008102 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348180 PEPMASS=344.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 169.9546 Da; putative annotation: N/A; putative formula: C3H8P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348180 SCANS=26641 57.034302 22.0 59.013599 121.0 71.013802 69.0 72.992897 24.0 75.008698 86.0 85.029404 350.0 87.008598 33.0 89.0243 34.0 95.013702 121.0 99.008698 127.0 103.003601 87.0 113.024399 999.0 115.003601 41.0 117.019302 78.0 129.019196 53.0 133.014206 10.0 157.014099 16.0 169.123199 969.0 175.024506 169.0 193.035202 21.0 280.984009 18.0 344.979401 12.0 345.155304 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348181 PEPMASS=730.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 366.1088 Da; putative annotation: N/A; putative formula: C15H27O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_132NEG:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348181 SCANS=26642 83.025803 25.0 86.007797 19.0 93.0354 274.0 94.038803 48.0 99.987099 29.0 120.046501 14.0 129.014099 480.0 130.012405 12.0 130.017502 56.0 133.030807 50.0 134.034103 16.0 146.062393 24.0 162.057693 10.0 163.023895 24.0 172.042206 49.0 173.045395 23.0 173.473404 12.0 189.068893 31.0 190.072205 12.0 206.030304 667.0 207.033905 242.0 223.057098 999.0 224.060593 412.0 303.084198 39.0 304.087189 28.0 320.110901 178.0 321.114105 149.0 364.101288 101.0 365.104309 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348182 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 240.9756 Da; putative annotation: N/A; putative formula: C10H-1N3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348182 SCANS=26643 58.0284 80.0 59.009499 36.0 59.012501 999.0 68.994202 37.0 71.012299 130.0 72.991798 76.0 73.028 53.0 75.007301 229.0 85.028099 137.0 86.023399 37.0 87.007301 74.0 89.023201 165.0 92.994499 46.0 98.023201 39.0 99.007301 63.0 101.000603 56.0 101.022797 56.0 113.023102 166.0 119.033302 76.0 124.039001 83.0 128.995605 36.0 140.031403 54.0 141.015701 251.0 143.118393 39.0 145.097107 222.0 148.061401 65.0 154.991592 60.0 170.987595 41.0 171.076706 36.0 178.991898 50.0 179.030701 35.0 180.988403 36.0 181.047394 234.0 184.004898 57.0 187.108307 196.0 192.988495 42.0 204.9888 36.0 213.087708 119.0 216.989304 114.0 228.989105 46.0 231.097702 34.0 232.983307 41.0 240.989197 98.0 242.986603 36.0 254.986298 53.0 256.984711 79.0 262.993896 58.0 266.985504 52.0 272.996887 51.0 278.984711 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348183 PEPMASS=401.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 203.152 Da; putative annotation: N/A; putative formula: C10H21NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348183 SCANS=26644 78.959396 25.0 81.035103 52.0 82.030296 293.0 82.954697 102.0 84.009804 15.0 84.045998 30.0 85.030197 31.0 92.051201 46.0 94.030602 106.0 107.038803 40.0 108.0467 849.0 109.0308 28.0 110.0261 28.0 110.062401 34.0 110.976799 11.0 112.041702 229.0 124.041 73.0 126.056503 55.0 131.082901 31.0 136.040405 999.0 198.0392 150.0 401.219208 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348184 PEPMASS=472.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 274.1778 Da; putative annotation: N/A; putative formula: C14H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348184 SCANS=26645 78.957397 87.0 81.032799 64.0 82.023201 13.0 82.028198 342.0 84.0075 12.0 84.0438 34.0 85.028 43.0 92.049004 49.0 94.028099 87.0 98.059601 21.0 107.036201 28.0 108.036102 15.0 108.038399 12.0 108.0438 785.0 109.027901 19.0 110.023201 30.0 110.059601 45.0 110.983597 120.0 111.043297 21.0 112.038803 216.0 115.038696 15.0 124.038803 75.0 126.054199 44.0 129.0914 12.0 130.085999 12.0 136.030701 11.0 136.038895 999.0 136.960602 10.0 139.038696 36.0 150.975998 20.0 162.297699 11.0 198.039795 193.0 273.014709 144.0 273.094513 11.0 273.171112 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348185 PEPMASS=391.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307267 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 2.9991 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348185 SCANS=26646 64.9701 14.0 71.013397 36.0 74.990799 802.0 75.992996 76.0 76.986603 126.0 79.957298 166.0 80.965698 26.0 81.952797 27.0 85.0298 20.0 90.001503 19.0 95.952103 648.0 96.959801 999.0 97.9487 85.0 97.959503 53.0 98.955704 139.0 101.024902 20.0 119.0354 15.0 128.932999 13.0 195.035706 17.0 259.011902 17.0 260.018005 10.0 261.011505 22.0 274.988403 13.0 334.002197 12.0 388.037994 106.0 389.040588 83.0 390.037811 41.0 391.045013 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348186 PEPMASS=254.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl-sulfate; LC-tDDA; CE30 (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_2:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348186 SCANS=26647 59.0103 14.0 59.012901 128.0 61.4342 13.0 79.956398 999.0 80.915703 27.0 80.963997 72.0 87.007698 132.0 96.959 23.0 102.0336 20.0 105.959396 30.0 119.0495 17.0 121.028603 80.0 146.060806 67.0 174.055206 178.0 184.470596 15.0 192.147293 85.0 210.093094 12.0 210.157898 30.0 221.936203 35.0 233.987305 16.0 254.013702 136.0 254.089706 42.0 254.147095 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348187 PEPMASS=315.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 36.1336 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C4:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348187 SCANS=26648 57.975399 35.0 59.013599 114.0 59.942902 31.0 66.8797 28.0 71.638397 29.0 75.435303 23.0 79.957397 107.0 80.179901 24.0 80.965202 111.0 90.035004 59.0 95.320099 27.0 121.029602 204.0 135.0448 97.0 147.044693 29.0 149.060898 160.0 150.002594 226.0 155.968399 25.0 160.908401 24.0 169.123093 43.0 174.997299 999.0 191.013702 32.0 197.117401 42.0 227.696594 26.0 235.000595 562.0 241.123703 595.0 267.102112 37.0 278.990387 179.0 302.559509 26.0 315.122314 462.0 315.180511 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348188 PEPMASS=673.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 498.369 Da; putative annotation: N/A; putative formula: C36H50O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098467_n:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348188 SCANS=26649 55.017399 12.0 57.033001 47.0 59.009701 15.0 59.012402 235.0 64.918404 10.0 66.076599 10.0 66.296204 11.0 71.012398 187.0 72.991501 29.0 73.027702 15.0 75.007301 291.0 76.4207 12.0 85.028 541.0 87.007401 122.0 89.023003 79.0 95.012398 192.0 99.007301 223.0 103.002296 87.0 111.0065 10.0 112.984001 12.0 113.023003 999.0 115.0019 64.0 116.9272 22.0 117.017899 141.0 119.796402 11.0 129.017807 96.0 153.389603 14.0 157.013 48.0 163.075394 640.0 175.023697 196.0 256.149414 12.0 429.373993 106.0 605.406311 795.0 673.390015 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348189 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 128.0837 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348189 SCANS=26650 59.012501 654.0 60.216499 34.0 67.130798 32.0 69.024902 32.0 71.012497 295.0 85.028397 58.0 89.023003 183.0 91.054001 55.0 99.080101 36.0 100.456001 30.0 101.022903 52.0 110.282204 36.0 127.074997 133.0 129.101807 247.0 145.085297 102.0 147.043396 109.0 159.571106 43.0 160.334503 41.0 164.069504 55.0 217.1185 48.0 233.117294 90.0 277.072815 41.0 277.128387 999.0 277.156494 582.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348190 PEPMASS=392.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Odoratin (delta mass: 79.1115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348190 SCANS=26651 61.990501 48.0 96.960098 61.0 118.049896 13.0 187.142593 19.0 249.108994 20.0 255.027405 276.0 270.05661 79.0 283.024109 274.0 297.046814 22.0 298.047394 999.0 313.0737 152.0 333.213989 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348191 PEPMASS=240.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 61.0247 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF32_NEG:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348191 SCANS=26652 56.177898 125.0 59.470402 122.0 61.987701 176.0 65.228104 124.0 67.294502 118.0 71.013199 920.0 72.016701 585.0 72.018501 124.0 85.028801 212.0 86.032097 172.0 89.023804 999.0 90.027 563.0 96.016403 167.0 101.023697 614.0 102.026901 525.0 113.023598 196.0 113.847702 121.0 114.026802 548.0 119.033798 339.0 120.0373 318.0 133.719894 136.0 135.566895 131.0 139.025101 219.0 179.054794 133.0 230.868195 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348192 PEPMASS=752.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 573.3304 Da; putative annotation: N/A; putative formula: C32H47NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348192 SCANS=26653 54.446499 47.0 56.694599 46.0 57.810902 41.0 59.0126 294.0 71.012604 301.0 82.255402 44.0 86.918098 49.0 89.023003 494.0 101.023201 341.0 113.023003 179.0 119.033897 355.0 130.119202 50.0 131.939804 48.0 143.034195 64.0 161.044006 84.0 178.5392 51.0 179.055496 176.0 289.997314 52.0 564.796875 53.0 596.508118 53.0 663.37738 128.0 701.372314 54.0 706.381714 343.0 752.38739 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348193 PEPMASS=1436.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (delta mass: 719.1581 Da; putative annotation: N/A; putative formula: C46H25NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_GA3_01_3018:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348193 SCANS=26654 109.028702 99.0 133.029297 21.0 159.047897 25.0 164.999207 15.0 169.104996 17.0 170.087494 18.0 173.019104 20.0 177.3181 17.0 179.032898 34.0 185.024002 63.0 186.029999 28.0 196.011795 12.0 197.047699 72.0 267.065308 15.0 277.050201 15.0 279.029999 63.0 280.034485 63.0 281.699097 17.0 293.0401 119.0 295.060486 360.0 296.072388 51.0 311.057892 20.0 321.042114 999.0 322.040314 171.0 323.044495 30.0 332.406799 22.0 339.050903 342.0 340.053101 37.0 475.100494 19.0 493.097809 17.0 495.098785 12.0 519.094116 608.0 519.24823 25.0 520.096375 249.0 521.097717 33.0 522.634827 15.0 537.122681 31.0 695.127991 21.0 717.152588 108.0 718.14447 29.0 719.155579 19.0 807.298523 18.0 879.213013 34.0 894.103577 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348194 PEPMASS=160.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 50.9106 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_113:scan:6015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348194 SCANS=26655 53.733398 94.0 57.307999 96.0 59.194901 90.0 64.690002 87.0 65.757797 84.0 66.769402 98.0 88.658096 78.0 89.463203 120.0 101.7099 80.0 110.025703 85.0 116.928299 999.0 132.872894 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348195 PEPMASS=259.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 63.0585 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_20_Top10_posneg_neg:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348195 SCANS=26656 79.956596 129.0 79.957001 220.0 79.957298 282.0 79.957603 216.0 79.958 125.0 134.060501 61.0 134.061203 82.0 134.061905 67.0 135.062607 82.0 135.0634 185.0 135.064102 297.0 135.064896 315.0 135.065598 210.0 135.066299 108.0 146.024796 71.0 151.057907 84.0 151.058807 139.0 151.059692 159.0 151.060501 112.0 151.061401 61.0 164.030106 72.0 164.031097 86.0 164.032104 61.0 177.038101 71.0 177.0392 78.0 178.051193 74.0 179.051193 145.0 179.052399 419.0 179.053497 708.0 179.054596 877.0 179.055801 654.0 179.0569 373.0 179.058105 124.0 215.1259 128.0 215.127396 229.0 215.128906 312.0 215.130402 257.0 215.131897 155.0 259.005707 170.0 259.00769 470.0 259.009705 792.0 259.011597 999.0 259.013611 770.0 259.015594 455.0 259.017609 158.0 259.114288 62.0 259.116302 128.0 259.118286 197.0 259.1203 190.0 259.122192 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348196 PEPMASS=693.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 514.1176 Da; putative annotation: N/A; putative formula: C21H27N2O9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348196 SCANS=26657 58.004501 35.0 59.012199 322.0 71.0121 202.0 72.991402 42.0 87.007004 20.0 89.022697 999.0 89.028503 13.0 92.192703 11.0 101.022499 26.0 113.023003 11.0 117.0177 530.0 135.028305 42.0 161.007599 102.0 179.055206 50.0 189.002701 77.0 221.065506 27.0 503.162201 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348197 PEPMASS=345.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 96.0208 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348197 SCANS=26658 55.018902 47.0 55.987999 12.0 57.034599 43.0 59.010799 17.0 59.013901 999.0 69.034798 11.0 71.008202 11.0 71.009804 14.0 71.013901 568.0 71.018097 12.0 72.993202 17.0 73.029503 142.0 83.013901 91.0 85.029503 237.0 86.001198 16.0 87.009003 18.0 89.024498 192.0 89.029701 12.0 91.4589 20.0 91.4646 14.0 95.013901 51.0 99.008904 34.0 101.024498 388.0 101.031197 15.0 113.024498 180.0 119.034897 97.0 121.102501 40.0 139.113297 11.0 159.029907 15.0 161.045303 38.0 183.103607 23.0 345.155609 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348198 PEPMASS=266.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 55.9936 Da; putative annotation: N/A; putative formula: CHN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ144_neg_1:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348198 SCANS=26659 55.509201 11.0 109.028603 22.0 124.0065 15.0 135.007996 26.0 137.023697 57.0 148.039505 15.0 148.076294 11.0 163.003098 43.0 165.018402 25.0 166.050095 12.0 176.034698 15.0 178.124207 20.0 190.998398 18.0 192.029999 124.0 194.0457 187.0 204.029694 15.0 208.024506 17.0 210.040802 17.0 220.0 13.0 220.024994 537.0 220.050201 15.0 222.040604 999.0 222.118896 21.0 225.053101 15.0 266.030914 302.0 266.109192 36.0 266.146088 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348199 PEPMASS=814.605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 635.5493 Da; putative annotation: N/A; putative formula: C39H73NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:11541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348199 SCANS=26660 59.012501 809.0 63.150299 55.0 67.790001 58.0 69.095703 126.0 69.099899 434.0 71.012497 413.0 72.338402 59.0 85.028198 137.0 85.402199 51.0 89.022903 249.0 96.781403 133.0 101.022903 213.0 113.022903 103.0 115.919296 430.0 119.033302 189.0 130.9431 80.0 155.229401 63.0 179.054901 62.0 226.245407 55.0 229.359604 57.0 281.284088 106.0 320.304108 56.0 327.287994 59.0 588.531372 408.0 606.546082 161.0 768.597778 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348200 PEPMASS=559.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 380.1035 Da; putative annotation: N/A; putative formula: C19H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348200 SCANS=26661 51.4296 89.0 59.014099 999.0 59.017399 94.0 59.605 85.0 71.014198 683.0 85.030098 96.0 89.024803 815.0 101.025002 594.0 113.0252 432.0 119.035599 376.0 122.061798 213.0 131.035706 90.0 131.429596 89.0 134.061295 344.0 149.048492 86.0 160.041306 479.0 161.046204 123.0 162.057205 91.0 176.072098 88.0 178.052307 486.0 179.054901 93.0 202.088593 139.0 204.031693 144.0 214.124298 162.0 226.088501 87.0 230.120193 242.0 246.078705 129.0 257.09491 160.0 268.099915 104.0 274.111206 231.0 292.119598 119.0 295.110413 152.0 301.085999 134.0 302.089813 133.0 321.124603 165.0 336.108612 104.0 351.221588 177.0 365.116608 157.0 383.127289 137.0 391.16571 229.0 409.178802 292.0 417.14859 122.0 435.157501 301.0 453.169312 330.0 471.182404 109.0 479.146912 169.0 497.158997 377.0 515.166504 411.0 559.168579 117.0 559.277222 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348201 PEPMASS=1151.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 972.8158 Da; putative annotation: N/A; putative formula: C64H108O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348201 SCANS=26662 59.012299 899.0 60.578499 28.0 71.012299 625.0 75.340698 35.0 75.8853 32.0 84.399696 32.0 85.027901 99.0 87.007004 38.0 89.022903 999.0 97.384499 31.0 101.022903 632.0 105.304497 34.0 113.022903 490.0 119.0336 490.0 131.0336 64.0 143.0336 148.0 149.044601 50.0 161.044296 109.0 179.055603 128.0 197.632294 38.0 200.777298 33.0 403.53891 37.0 436.828888 44.0 540.85083 41.0 546.211487 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348202 PEPMASS=189.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_9_st2a_Amb_0h_5ul_ddms2:scan:2427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348202 SCANS=26663 57.033501 53.0 59.012901 999.0 61.9874 22.0 71.049301 22.0 72.992203 22.0 75.007797 10.0 81.0336 11.0 83.0242 24.0 83.049301 24.0 85.028503 52.0 85.929001 10.0 99.044296 41.0 100.952599 53.0 101.023598 17.0 103.0028 12.0 103.0392 175.0 109.064796 10.0 111.044296 25.0 114.987801 40.0 127.0756 186.0 129.054901 303.0 142.982803 39.0 144.942398 12.0 147.065598 104.0 148.050995 10.0 160.891998 13.0 162.030304 17.0 171.065903 29.0 173.0634 18.0 189.076706 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348203 PEPMASS=674.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.4532 Da; putative annotation: N/A; putative formula: C29H61N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep2:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348203 SCANS=26664 75.0075 119.0 80.8806 16.0 85.028198 489.0 85.033203 31.0 87.0075 199.0 89.023102 100.0 89.426697 21.0 95.012604 48.0 99.007599 81.0 101.023201 43.0 103.002296 19.0 113.023102 762.0 115.002403 27.0 117.018097 23.0 117.374901 20.0 131.033798 30.0 149.560898 19.0 157.012299 25.0 160.424103 16.0 169.158493 85.0 175.023102 50.0 193.033997 25.0 215.164597 31.0 240.193802 20.0 282.276703 40.0 358.728912 20.0 480.439789 37.0 498.445587 97.0 656.470581 31.0 674.477722 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348204 PEPMASS=397.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 222.8666 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348204 SCANS=26665 57.034302 68.0 59.0135 203.0 71.013496 199.0 71.810898 44.0 72.992798 234.0 73.029099 195.0 73.844299 47.0 74.0075 43.0 81.164902 41.0 85.029099 547.0 86.032501 56.0 89.0242 77.0 89.263603 45.0 89.9618 46.0 95.013802 110.0 101.024696 81.0 103.931099 133.0 113.024101 999.0 114.027199 148.0 115.003197 77.0 131.034897 139.0 147.921204 270.0 149.927094 36.0 149.936493 372.0 157.014297 51.0 175.024902 162.0 177.128693 177.0 178.131897 81.0 185.302795 49.0 185.807007 44.0 188.119995 45.0 193.035995 61.0 193.926804 287.0 266.752411 43.0 280.545288 40.0 281.480408 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348205 PEPMASS=165.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 54.9682 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348205 SCANS=26666 61.987499 66.0 65.014801 97.0 65.999702 152.0 67.0037 39.0 67.0158 30.0 68.010201 50.0 69.001801 40.0 72.992897 62.0 75.006699 42.0 75.012604 16.0 77.0149 32.0 77.038803 472.0 80.0149 22.0 82.041199 16.0 83.025597 192.0 92.021202 69.0 94.024597 23.0 95.022003 18.0 95.034103 35.0 97.039299 95.0 98.027496 36.0 108.020401 63.0 110.0308 114.0 120.0131 79.0 121.031799 113.0 121.0429 26.0 121.997803 999.0 122.029503 27.0 123.018402 20.0 124.018204 27.0 125.026398 13.0 137.031403 56.0 138.020203 14.0 149.007202 59.0 165.000595 147.0 165.041901 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348206 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 14.0511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348206 SCANS=26667 51.737701 50.0 57.0331 77.0 59.012402 216.0 65.001999 999.0 67.017601 85.0 69.033203 112.0 69.210197 44.0 70.304802 146.0 71.048798 45.0 79.017502 239.0 80.001198 45.0 81.033501 47.0 82.927803 53.0 83.048599 73.0 95.012604 104.0 95.048897 137.0 95.085403 141.0 97.028198 76.0 97.064697 67.0 100.316803 45.0 102.869301 52.0 107.048599 83.0 109.028702 42.0 109.064598 159.0 111.007401 52.0 111.043701 114.0 111.079597 68.0 121.0644 150.0 123.007202 123.0 123.043999 86.0 124.015404 81.0 137.869003 42.0 138.962494 86.0 139.038605 79.0 139.075195 642.0 148.632904 54.0 151.002197 100.0 151.039001 67.0 154.8302 49.0 154.959305 102.0 155.070694 58.0 165.054596 122.0 167.059097 48.0 167.097107 53.0 168.005005 113.0 183.029205 306.0 183.065201 444.0 183.101395 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348207 PEPMASS=632.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 453.3456 Da; putative annotation: N/A; putative formula: C26H47NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097031_n:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348207 SCANS=26668 51.317902 40.0 59.009602 59.0 59.012402 945.0 65.1064 45.0 67.118797 49.0 70.028099 67.0 70.306198 52.0 71.012398 578.0 77.869102 50.0 83.049004 74.0 85.028099 97.0 89.023003 716.0 91.311699 50.0 91.676804 50.0 99.007599 58.0 101.023102 627.0 101.947899 56.0 104.5681 47.0 109.064598 49.0 113.022598 255.0 119.033401 317.0 123.750999 49.0 126.091202 108.0 155.456696 51.0 161.044998 55.0 207.5439 54.0 253.254303 232.0 293.181213 67.0 299.259308 77.0 339.203705 72.0 340.284607 66.0 344.262299 55.0 361.167114 78.0 408.346893 126.0 426.359894 68.0 632.402222 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348208 PEPMASS=771.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.3606 Da; putative annotation: N/A; putative formula: C33H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348208 SCANS=26669 58.004601 32.0 59.0126 334.0 71.012604 355.0 72.991798 24.0 73.028099 25.0 75.007004 16.0 76.465897 13.0 83.012199 15.0 85.028 62.0 87.0075 29.0 89.023102 566.0 95.0121 25.0 101.023201 364.0 110.014503 14.0 113.0233 238.0 119.033897 310.0 131.033707 36.0 143.033798 80.0 149.044403 25.0 149.819 13.0 161.044601 54.0 179.055099 97.0 270.420898 16.0 347.095612 14.0 455.774994 16.0 463.306793 142.0 609.357971 14.0 625.35791 77.0 771.41803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348209 PEPMASS=419.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348209 SCANS=26670 59.0131 36.0 71.013298 13.0 77.892998 11.0 83.049698 12.0 85.029198 20.0 89.024002 13.0 93.034103 34.0 95.013397 14.0 97.065498 38.0 107.050201 28.0 108.0215 822.0 109.029404 187.0 111.081299 49.0 113.060501 12.0 115.076302 10.0 121.029404 81.0 123.045097 16.0 125.024696 11.0 125.097603 11.0 127.076302 64.0 129.055496 17.0 133.029404 20.0 141.092499 27.0 143.071503 40.0 145.050507 17.0 151.039795 48.0 152.011505 999.0 153.019394 478.0 153.032303 14.0 155.107697 22.0 159.066696 55.0 163.040298 42.0 165.019302 20.0 167.034393 11.0 171.066498 14.0 173.081894 68.0 187.097305 13.0 188.583206 12.0 189.077499 12.0 213.092194 736.0 217.108002 16.0 231.087097 13.0 233.103699 23.0 247.118698 28.0 257.082001 496.0 291.145813 14.0 297.060699 12.0 359.015808 11.0 419.098602 531.0 419.185394 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348210 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 226.1567 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:10521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348210 SCANS=26671 52.5616 46.0 56.0839 46.0 57.033901 929.0 59.013199 999.0 61.987499 90.0 62.289501 52.0 64.435402 54.0 71.013298 420.0 73.0289 80.0 76.289803 55.0 76.665901 52.0 78.958397 54.0 82.395302 55.0 85.029297 65.0 87.318703 52.0 89.024002 252.0 98.686798 51.0 99.008598 96.0 99.044899 988.0 100.965202 66.0 101.024101 597.0 101.514297 56.0 108.243401 72.0 113.024399 211.0 116.588402 60.0 119.035004 90.0 125.024498 200.0 134.962402 61.0 160.001694 61.0 161.045395 105.0 161.7556 58.0 263.149902 229.0 303.951508 57.0 350.215515 68.0 405.213409 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348211 PEPMASS=744.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 565.4419 Da; putative annotation: N/A; putative formula: C27H59N5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Sept_m1:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348211 SCANS=26672 59.008701 910.0 60.011902 32.0 71.0084 497.0 72.988197 28.0 78.954803 999.0 78.959099 37.0 83.010002 32.0 85.026299 121.0 89.021599 423.0 90.108002 26.0 94.993401 35.0 95.012604 30.0 101.023399 330.0 113.023598 221.0 119.033897 201.0 140.011002 158.0 143.034103 34.0 152.995102 115.0 161.044907 42.0 168.042603 36.0 179.055695 76.0 196.038101 33.0 237.221802 150.0 239.2379 38.0 253.217804 41.0 254.248306 37.0 255.232803 190.0 257.22699 102.0 263.237 25.0 279.232788 138.0 280.237305 38.0 280.265015 179.0 281.248413 956.0 282.252106 169.0 283.266205 233.0 284.267212 76.0 301.21759 539.0 302.220886 110.0 303.23291 287.0 304.235413 37.0 327.232391 180.0 436.279205 26.0 460.283997 73.0 536.503479 436.0 537.505188 148.0 698.556885 592.0 699.566284 198.0 700.554382 26.0 743.537476 33.0 744.497986 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348212 PEPMASS=376.851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 68.7526 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m12:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348212 SCANS=26673 58.9538 17.0 71.833603 20.0 74.949203 26.0 76.944901 31.0 78.954803 20.0 79.953102 26.0 87.005997 999.0 87.922302 130.0 88.0093 25.0 89.021797 18.0 92.918602 68.0 98.060303 148.0 99.925003 97.0 102.947899 383.0 103.919197 144.0 108.410599 18.0 112.984802 25.0 115.882698 18.0 118.942703 69.0 119.033997 35.0 120.938599 22.0 127.616898 17.0 130.887894 122.0 134.913498 19.0 136.909393 61.0 146.937805 224.0 146.960297 279.0 154.994095 19.0 162.877304 25.0 164.927505 75.0 170.045303 107.0 174.877502 258.0 174.955307 527.0 175.849396 21.0 178.919998 63.0 190.927994 105.0 193.860703 18.0 210.0383 35.0 218.867905 245.0 236.880203 25.0 242.943405 75.0 243.861404 18.0 258.822113 30.0 262.858093 414.0 280.86911 112.0 308.098511 179.0 319.89209 26.0 369.643799 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348213 PEPMASS=697.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 518.3817 Da; putative annotation: N/A; putative formula: C28H54O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348213 SCANS=26674 55.017502 16.0 57.0331 12.0 58.004601 15.0 59.012402 918.0 71.012398 660.0 72.991699 27.0 73.028099 58.0 83.012398 39.0 85.028099 105.0 87.007301 39.0 89.023003 999.0 95.012497 38.0 99.007401 16.0 101.023102 818.0 113.023102 358.0 119.033699 424.0 125.023102 11.0 131.033707 53.0 143.033798 67.0 149.044601 25.0 161.044403 37.0 179.055206 69.0 373.331787 12.0 535.385193 21.0 697.437683 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348214 PEPMASS=403.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 224.6239 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348214 SCANS=26675 59.012501 878.0 60.0158 28.0 61.9869 163.0 66.137604 55.0 66.139603 12.0 71.012398 62.0 72.015701 11.0 73.028198 11.0 86.0233 14.0 89.022903 211.0 90.026398 21.0 91.027298 53.0 101.023102 61.0 113.022797 48.0 114.067101 13.0 119.033501 101.0 121.028 285.0 121.038101 30.0 123.0438 169.0 143.034103 27.0 144.037201 12.0 161.044998 56.0 162.047897 11.0 179.055801 187.0 180.058899 60.0 181.059692 133.0 245.190399 34.0 255.231995 11.0 259.098511 10.0 267.232513 54.0 279.232605 190.0 281.2323 12.0 281.248108 155.0 282.243805 26.0 283.263 12.0 293.179504 10.0 299.201202 56.0 312.253601 24.0 341.108704 133.0 342.111694 108.0 343.11319 999.0 344.116089 73.0 357.188995 33.0 359.259796 53.0 367.264313 26.0 403.195709 31.0 403.248108 170.0 403.322388 20.0 403.357513 169.0 404.149597 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348215 PEPMASS=637.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 458.3765 Da; putative annotation: N/A; putative formula: C30H50O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B10_Apple_Apple1:scan:3374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348215 SCANS=26676 57.865501 97.0 59.013 999.0 65.440102 108.0 68.994698 514.0 71.013397 552.0 85.029297 109.0 89.023697 929.0 90.675102 109.0 91.011002 120.0 94.994698 182.0 101.024101 234.0 105.019302 111.0 112.985497 485.0 113.025398 192.0 119.0345 248.0 125.096901 482.0 146.950897 113.0 179.057205 174.0 187.097504 154.0 256.542206 127.0 428.377197 154.0 435.297211 130.0 493.881012 151.0 547.092224 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348216 PEPMASS=1367.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid (delta mass: 921.0004 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_RA2_01_2964:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348216 SCANS=26677 100.004303 195.0 105.034798 30.0 133.063904 31.0 133.534607 14.0 144.029099 159.0 149.023804 139.0 150.026901 15.0 151.075699 125.0 152.079407 10.0 162.095901 23.0 167.034607 186.0 177.055603 110.0 178.059097 11.0 190.087006 45.0 195.068298 30.0 208.093704 28.0 234.072601 13.0 234.113907 60.0 252.045303 13.0 252.087402 215.0 253.092606 18.0 296.06131 10.0 296.114807 999.0 297.116089 88.0 298.108398 10.0 446.144501 179.0 447.151611 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348217 PEPMASS=625.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 310.2138 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348217 SCANS=26678 59.012299 24.0 69.033096 13.0 71.012398 47.0 72.991699 52.0 81.032799 13.0 85.028099 67.0 91.797401 12.0 91.802101 14.0 93.032997 12.0 95.012398 42.0 101.022797 21.0 108.012901 15.0 108.020302 423.0 109.028099 431.0 113.022903 17.0 116.927002 35.0 119.048798 19.0 121.028099 33.0 123.007401 29.0 123.043404 17.0 133.028 23.0 134.036102 16.0 135.0439 257.0 136.046799 14.0 137.023193 16.0 145.028198 67.0 149.059601 12.0 151.039001 27.0 152.0103 999.0 153.018204 309.0 161.023499 111.0 163.038498 66.0 163.075607 12.0 165.018402 17.0 171.101593 36.0 175.039398 12.0 178.026199 12.0 179.033997 73.0 180.038696 12.0 193.048798 18.0 197.044098 46.0 211.132996 34.0 229.144302 29.0 240.355103 12.0 241.011795 14.0 301.109192 17.0 317.195892 18.0 327.217987 124.0 463.235596 13.0 625.284973 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348218 PEPMASS=653.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.2114 Da; putative annotation: Jasminoside Q; putative formula: C22H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:11372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348218 SCANS=26679 50.338902 90.0 52.2384 90.0 52.6828 80.0 54.169701 75.0 56.981998 84.0 57.660099 79.0 59.013199 499.0 60.223202 82.0 69.714104 100.0 71.013199 343.0 73.681999 86.0 83.050003 110.0 89.024002 626.0 101.0242 521.0 112.985901 128.0 113.0242 137.0 119.035004 107.0 125.0243 260.0 140.273697 92.0 141.736496 126.0 143.034805 100.0 149.984695 98.0 150.701401 92.0 169.014206 154.0 171.102493 156.0 179.057098 107.0 181.974304 95.0 205.087097 136.0 209.118103 999.0 234.207993 122.0 254.509995 97.0 327.123688 217.0 397.134796 315.0 463.843689 120.0 499.833008 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348219 PEPMASS=411.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 262.1698 Da; putative annotation: N/A; putative formula: C13H27O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348219 SCANS=26680 54.7822 14.0 59.012501 197.0 61.987 17.0 64.9021 14.0 67.842499 34.0 67.846199 39.0 71.012497 238.0 72.991501 18.0 89.023003 542.0 96.9991 18.0 101.023003 38.0 109.5392 19.0 113.023003 44.0 116.4002 14.0 120.819702 16.0 128.185303 15.0 131.0336 97.0 137.327896 14.0 149.044495 144.0 218.713394 13.0 225.185501 503.0 225.429901 16.0 243.195694 16.0 375.2388 999.0 411.221313 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348220 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348220 SCANS=26681 59.013 164.0 71.012398 364.0 71.0177 99.0 73.0299 85.0 75.008698 101.0 85.028801 263.0 87.005501 166.0 87.011497 117.0 89.024101 999.0 93.034401 162.0 97.029602 101.0 99.008797 115.0 99.046204 56.0 101.022697 385.0 101.029099 103.0 102.9981 115.0 103.004501 320.0 108.022003 137.0 108.043602 68.0 109.030602 175.0 110.027298 58.0 111.009201 340.0 111.045799 56.0 113.023399 313.0 113.032501 59.0 115.003502 93.0 119.0345 310.0 121.028999 65.0 123.010803 58.0 125.017601 59.0 125.025803 97.0 129.021103 180.0 131.037003 89.0 135.047806 71.0 137.024704 198.0 141.018005 88.0 147.030701 57.0 152.008102 68.0 153.022202 88.0 155.037506 57.0 159.033707 63.0 161.047501 73.0 167.035294 85.0 173.0457 92.0 179.057999 149.0 191.018097 71.0 191.056198 277.0 193.032806 60.0 195.049805 131.0 341.110687 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348221 PEPMASS=357.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 62.0916 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_F2:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348221 SCANS=26682 53.8489 53.0 63.005402 230.0 83.049797 644.0 93.0345 73.0 115.6745 56.0 125.097702 103.0 171.103302 138.0 179.035797 83.0 180.349106 74.0 187.098297 136.0 189.091995 599.0 293.213287 207.0 295.134796 129.0 314.020508 60.0 317.739807 62.0 337.221802 100.0 357.130707 106.0 357.22641 999.0 357.266602 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348222 PEPMASS=543.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.9911 Da; putative annotation: N/A; putative formula: C8H18O8P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348222 SCANS=26683 51.2509 39.0 59.013 188.0 75.008202 173.0 77.278801 39.0 85.029099 559.0 87.008202 44.0 93.749603 39.0 95.013702 177.0 99.008499 103.0 112.985603 42.0 113.024498 999.0 126.905197 254.0 151.462402 45.0 157.432404 46.0 165.676498 54.0 173.700806 48.0 175.025208 57.0 182.9384 50.0 200.979599 103.0 229.4776 50.0 300.022705 53.0 527.921875 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348223 PEPMASS=606.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-diphosphate (delta mass: 203.0807 Da; putative annotation: N/A; putative formula: C9H9N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348223 SCANS=26684 62.9632 19.0 62.963699 26.0 62.964199 23.0 78.954697 16.0 78.955299 17.0 78.956001 18.0 78.956703 80.0 78.957298 316.0 78.958 650.0 78.958702 999.0 78.959297 974.0 78.959999 624.0 78.960701 299.0 78.961304 94.0 78.961998 37.0 78.9627 26.0 78.963303 12.0 96.967796 26.0 96.968697 46.0 96.969597 59.0 96.970497 44.0 96.971397 24.0 111.018799 22.0 111.019897 32.0 111.021004 27.0 111.022202 16.0 119.985497 12.0 158.919403 14.0 158.921295 50.0 158.923203 91.0 158.925095 124.0 158.927002 102.0 158.928894 61.0 158.930801 23.0 176.934692 12.0 176.936905 11.0 272.955811 21.0 272.960114 20.0 282.029785 20.0 282.034302 35.0 282.038788 48.0 282.043304 39.0 282.047791 23.0 300.047791 12.0 362.004913 12.0 384.96991 27.0 384.977112 47.0 384.984192 60.0 384.991394 45.0 384.998596 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348224 PEPMASS=617.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.2452 Da; putative annotation: N/A; putative formula: C22H26N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348224 SCANS=26685 71.012299 142.0 71.012802 258.0 71.013397 360.0 71.014 306.0 71.014503 181.0 71.015099 67.0 72.9925 64.0 72.993103 63.0 75.0075 95.0 75.008102 161.0 75.008698 181.0 75.0093 119.0 85.027603 153.0 85.028297 319.0 85.029099 491.0 85.0298 473.0 85.030602 296.0 85.031303 132.0 87.0075 95.0 87.008202 161.0 87.009003 178.0 87.009804 120.0 87.010597 60.0 95.012001 78.0 95.012802 143.0 95.013702 198.0 95.014603 164.0 95.015503 96.0 99.006798 149.0 99.007698 251.0 99.008698 290.0 99.009598 206.0 99.010498 113.0 103.004204 60.0 107.049599 72.0 107.050697 73.0 113.020401 77.0 113.021599 303.0 113.022697 635.0 113.023903 991.0 113.025002 999.0 113.0261 649.0 113.027298 318.0 113.028397 88.0 175.021805 95.0 175.024002 148.0 175.026199 146.0 175.028397 91.0 384.212494 64.0 384.219696 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348225 PEPMASS=581.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 269.0924 Da; putative annotation: N/A; putative formula: C11H16N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G8_GG8_01_3059:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348225 SCANS=26686 257.089996 77.0 268.087494 96.0 324.168488 76.0 329.07309 66.0 389.168213 53.0 461.162109 94.0 535.194214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348226 PEPMASS=281.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 116.0419 Da; putative annotation: N/A; putative formula: C4H8N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060132:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348226 SCANS=26687 70.879601 29.0 73.6036 23.0 79.213699 22.0 96.909103 23.0 98.109802 21.0 100.9431 24.0 126.010002 26.0 131.442902 40.0 131.470993 22.0 131.478607 50.0 131.485001 28.0 131.494202 87.0 131.500504 63.0 131.504395 49.0 131.509995 71.0 131.518707 40.0 131.525803 31.0 131.534805 27.0 131.5448 23.0 131.548904 29.0 133.875 25.0 135.031097 999.0 136.034393 48.0 136.779099 31.0 139.717499 21.0 139.916107 27.0 154.861603 20.0 155.327499 26.0 165.039093 63.0 167.789505 27.0 181.9888 24.0 191.057404 72.0 191.526505 26.0 195.385193 21.0 239.530304 28.0 256.546112 24.0 257.505005 26.0 263.076599 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348227 PEPMASS=443.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 186.09 Da; putative annotation: N/A; putative formula: C10H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:15432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348227 SCANS=26688 54.2104 12.0 56.7481 13.0 57.832001 13.0 59.013802 75.0 61.988201 27.0 69.202904 76.0 69.2071 44.0 81.034599 260.0 83.050201 999.0 83.055397 31.0 84.053497 27.0 102.161003 14.0 127.039902 80.0 136.080597 15.0 136.151398 16.0 145.050903 56.0 160.294907 17.0 162.839493 19.0 181.369293 15.0 203.092499 169.0 204.095505 32.0 257.177704 26.0 290.9841 16.0 392.853699 19.0 441.72699 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348228 PEPMASS=476.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 161.2056 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:2817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348228 SCANS=26689 59.013302 23.0 63.128799 12.0 63.911701 14.0 71.013496 46.0 72.437698 11.0 75.508003 11.0 77.244102 12.0 78.958702 107.0 85.029099 34.0 89.0242 27.0 91.044601 12.0 95.013802 32.0 108.021698 375.0 109.029503 85.0 121.029297 19.0 123.008904 22.0 133.029495 172.0 135.045395 70.0 137.024399 17.0 140.012299 33.0 151.039993 51.0 152.011505 341.0 152.043396 32.0 153.019608 60.0 161.024506 364.0 179.035599 23.0 214.048904 22.0 231.835907 12.0 279.232788 999.0 315.072815 96.0 425.576294 13.0 476.278809 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348229 PEPMASS=507.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 328.2977 Da; putative annotation: N/A; putative formula: C20H40O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348229 SCANS=26690 55.017502 17.0 57.0331 19.0 58.004501 16.0 59.012402 944.0 71.012398 679.0 72.991798 24.0 73.028099 114.0 83.012497 65.0 85.028099 153.0 87.007401 52.0 89.023003 999.0 95.012497 40.0 99.0075 33.0 101.023102 982.0 113.023102 384.0 119.033699 440.0 131.033798 50.0 143.033798 80.0 149.044495 34.0 161.044601 57.0 179.055206 115.0 343.284912 31.0 345.30069 124.0 507.35321 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348230 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 329.9752 Da; putative annotation: N/A; putative formula: C7H11N2O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348230 SCANS=26691 55.017399 54.0 57.033199 230.0 59.012501 302.0 71.012497 425.0 72.991699 250.0 73.028099 44.0 74.0233 427.0 75.007401 863.0 78.957497 33.0 83.012299 46.0 85.028099 999.0 86.031197 34.0 87.007301 301.0 89.023003 85.0 95.012497 104.0 96.958801 70.0 99.007301 191.0 103.002098 58.0 111.007202 40.0 112.015099 52.0 113.023003 812.0 114.026299 44.0 115.002403 70.0 116.010002 37.0 117.017899 70.0 125.095596 31.0 127.111504 29.0 129.018097 69.0 157.012802 64.0 171.102005 81.0 175.0233 68.0 193.085007 29.0 201.112305 350.0 202.115494 40.0 215.128006 28.0 223.093903 57.0 277.217407 65.0 285.184906 71.0 295.228607 70.0 313.238098 275.0 314.243103 73.0 315.196899 28.0 331.190613 27.0 432.313507 107.0 446.289703 154.0 447.292603 57.0 448.304413 66.0 489.270203 571.0 490.271301 127.0 495.297791 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348231 PEPMASS=607.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 414.2023 Da; putative annotation: N/A; putative formula: C21H30N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348231 SCANS=26692 53.328999 18.0 54.0037 20.0 54.0387 21.0 57.0331 46.0 59.012501 179.0 59.9184 26.0 71.012398 269.0 72.991699 494.0 73.028 55.0 75.007301 177.0 85.028099 228.0 86.5494 21.0 87.007301 120.0 89.023003 209.0 99.007301 77.0 101.023102 64.0 103.002296 62.0 110.4002 23.0 112.015404 23.0 112.581703 27.0 113.023201 377.0 115.002403 33.0 122.406403 21.0 122.605202 28.0 129.017395 31.0 131.033401 44.0 133.013 457.0 134.191299 25.0 153.015793 75.0 154.984604 23.0 154.995193 821.0 157.012497 31.0 165.016098 74.0 166.994904 34.0 193.034393 178.0 215.0168 226.0 247.1707 79.0 257.028107 67.0 333.205688 149.0 373.18689 45.0 396.817505 30.0 405.176514 54.0 431.190887 62.0 473.053101 32.0 539.182617 19.0 539.24939 999.0 561.229675 989.0 607.230774 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348232 PEPMASS=526.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ (delta mass: 67.984 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix3_neg:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348232 SCANS=26693 84.990402 55.0 93.014397 15.0 94.994904 18.0 96.9907 45.0 110.041199 16.0 113.021103 59.0 116.997101 19.0 156.026794 47.0 174.960007 999.0 185.951904 89.0 186.929993 26.0 199.955093 31.0 201.947006 19.0 215.942307 14.0 254.917404 25.0 255.955093 95.0 258.000305 24.0 264.989685 15.0 275.961304 632.0 284.987915 34.0 293.977386 14.0 300.95639 89.0 301.990387 77.0 305.014587 56.0 332.987488 15.0 380.977692 12.0 391.235107 13.0 395.962097 16.0 402.991791 141.0 422.998291 36.0 427.0 12.0 438.969513 743.0 458.975494 68.0 470.997986 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348233 PEPMASS=645.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.3827 Da; putative annotation: N/A; putative formula: C31H51N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E12:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348233 SCANS=26694 52.592999 112.0 52.700298 100.0 59.0131 480.0 60.604301 114.0 60.840698 115.0 62.198002 118.0 66.732803 130.0 71.013298 298.0 71.074799 116.0 85.629097 131.0 89.0242 999.0 92.4142 133.0 101.024101 413.0 113.024498 288.0 114.350098 129.0 119.035202 274.0 143.035004 219.0 173.304901 142.0 179.056702 184.0 193.640793 160.0 349.621704 192.0 457.185913 170.0 589.812378 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348234 PEPMASS=878.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 162.0562 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:11679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348234 SCANS=26695 78.9589 34.0 122.001099 15.0 140.011795 41.0 152.996002 46.0 196.038406 25.0 253.218307 27.0 255.233597 431.0 281.249207 999.0 282.252808 19.0 283.265503 17.0 391.226288 22.0 452.279694 24.0 716.525085 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348235 PEPMASS=603.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 424.249 Da; putative annotation: N/A; putative formula: C22H37N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348235 SCANS=26696 54.674301 120.0 54.9151 122.0 59.014198 999.0 71.014397 233.0 89.024803 286.0 101.025002 287.0 109.1856 119.0 113.025299 268.0 144.066101 117.0 161.046997 114.0 245.257004 131.0 543.285217 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348236 PEPMASS=687.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 512.1154 Da; putative annotation: N/A; putative formula: C26H26O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348236 SCANS=26697 57.0336 61.0 59.010201 20.0 59.013 311.0 63.566799 11.0 67.017799 12.0 71.013199 276.0 72.992401 159.0 73.028702 47.0 75.008202 122.0 81.364899 12.0 83.013199 21.0 85.028999 629.0 86.032501 17.0 87.008202 68.0 89.024101 96.0 91.0186 103.0 92.083397 81.0 95.013496 172.0 96.959801 12.0 99.0084 234.0 101.023903 39.0 103.003304 104.0 108.0215 48.0 111.009102 17.0 113.024399 865.0 114.027802 40.0 115.0037 67.0 117.019302 83.0 123.045097 426.0 129.019104 23.0 131.034698 49.0 133.014099 20.0 150.055893 13.0 152.011597 46.0 157.014404 17.0 167.034897 999.0 168.038193 82.0 175.024902 198.0 175.738907 11.0 193.035507 189.0 193.940308 12.0 218.997498 18.0 230.011597 18.0 261.007294 12.0 269.066101 12.0 324.071198 37.0 343.0672 979.0 344.070496 115.0 361.150208 49.0 376.561707 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348237 PEPMASS=429.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 254.0475 Da; putative annotation: N/A; putative formula: C9H10N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348237 SCANS=26698 57.033199 66.0 59.0075 54.0 59.012501 410.0 71.012398 429.0 72.9916 168.0 73.028 109.0 75.007301 195.0 82.028999 60.0 85.028099 854.0 87.007202 119.0 89.022903 153.0 91.8041 79.0 93.036301 62.0 95.012604 203.0 96.958702 287.0 99.007401 151.0 103.002403 80.0 104.669601 58.0 113.023102 999.0 117.017899 120.0 126.423798 70.0 160.362503 79.0 175.024902 71.0 184.171097 68.0 185.118393 99.0 193.034103 144.0 198.892593 75.0 253.144608 125.0 254.605606 92.0 307.670685 70.0 331.058594 74.0 429.208588 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348238 PEPMASS=610.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 435.1669 Da; putative annotation: N/A; putative formula: C22H17N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348238 SCANS=26699 71.013802 37.0 75.008698 31.0 85.0299 267.0 87.008904 31.0 95.014397 164.0 99.009201 106.0 103.004402 44.0 113.025002 685.0 115.004204 22.0 117.0196 32.0 129.019699 25.0 157.015305 11.0 173.876099 10.0 175.025894 155.0 280.06311 24.0 294.07901 58.0 309.102509 44.0 337.134186 80.0 338.141998 656.0 366.173309 502.0 542.206787 999.0 610.194885 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348239 PEPMASS=431.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.1015 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348239 SCANS=26700 59.014099 626.0 62.8764 66.0 64.075699 67.0 71.014297 363.0 73.029701 119.0 83.014099 87.0 85.0298 105.0 89.024803 513.0 101.024902 437.0 108.022797 111.0 109.0299 160.0 113.025299 193.0 119.035698 172.0 122.486 66.0 143.105301 60.0 152.0121 871.0 161.046707 144.0 163.039703 98.0 193.051895 208.0 255.836807 67.0 269.103912 134.0 277.182587 71.0 329.441895 62.0 340.889587 80.0 385.15271 79.0 431.117798 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348240 PEPMASS=429.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 250.1574 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G11:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348240 SCANS=26701 50.433201 40.0 50.505001 50.0 57.0341 54.0 59.013302 999.0 59.015999 57.0 71.013496 191.0 75.008301 52.0 75.118202 44.0 85.008003 68.0 85.029602 151.0 89.0242 355.0 91.916199 66.0 97.066002 77.0 99.009003 72.0 99.045601 100.0 101.024597 147.0 111.010101 51.0 113.024498 119.0 115.040497 66.0 119.0355 82.0 123.0821 119.0 125.097702 219.0 127.113297 63.0 131.072006 146.0 141.092499 69.0 144.509399 62.0 145.087799 110.0 151.076706 98.0 159.1035 223.0 167.108093 59.0 169.087997 199.0 171.103195 332.0 179.056702 105.0 179.108795 57.0 187.097794 459.0 197.119003 133.0 217.109802 69.0 241.108704 83.0 261.772095 61.0 289.073486 70.0 322.469513 64.0 379.650696 58.0 380.013794 74.0 429.207611 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348241 PEPMASS=531.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 190.0848 Da; putative annotation: N/A; putative formula: C9H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:4977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348241 SCANS=26702 58.726501 24.0 59.012798 206.0 71.012901 201.0 73.028297 41.0 82.5158 31.0 85.028297 45.0 89.023399 999.0 89.0298 44.0 101.023499 200.0 113.023598 216.0 113.031097 42.0 119.033897 108.0 125.022202 26.0 128.0345 201.0 129.037796 32.0 130.086197 31.0 131.033493 64.0 139.774796 33.0 143.033997 51.0 145.061096 38.0 160.246994 30.0 161.044601 53.0 207.087097 105.0 228.2939 28.0 309.118286 35.0 369.133911 163.0 369.182495 69.0 531.195374 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348242 PEPMASS=521.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 262.1462 Da; putative annotation: N/A; putative formula: C10H22N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:5109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348242 SCANS=26703 51.467899 49.0 59.014 13.0 78.959 330.0 78.964699 20.0 96.969597 196.0 96.976898 11.0 112.985802 19.0 138.921097 26.0 138.980301 105.0 241.012207 141.0 249.113403 28.0 259.022705 21.0 301.157104 248.0 301.198212 19.0 343.167694 210.0 445.199097 78.0 463.2099 999.0 503.200806 11.0 521.155701 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348243 PEPMASS=690.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 349.109 Da; putative annotation: N/A; putative formula: C18H16N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:4906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348243 SCANS=26704 73.027397 34.0 89.023201 32.0 97.026703 23.0 101.022102 120.0 113.0205 23.0 115.039001 13.0 119.031303 15.0 143.032303 88.0 161.044601 999.0 179.055099 395.0 263.077087 85.0 281.088989 14.0 341.109985 72.0 690.22583 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348244 PEPMASS=310.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.9458 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:4399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348244 SCANS=26705 57.602901 68.0 58.773201 65.0 59.013199 917.0 59.576099 63.0 63.195801 68.0 65.147697 78.0 69.204002 93.0 70.648102 74.0 71.013298 571.0 71.0149 76.0 73.010101 98.0 73.029099 75.0 74.502403 72.0 77.985497 72.0 78.140999 85.0 84.0 80.0 85.029099 95.0 87.349602 95.0 89.013298 75.0 89.024101 815.0 90.027702 83.0 101.0243 767.0 111.519501 93.0 113.024498 193.0 119.035004 283.0 127.944099 144.0 129.055496 397.0 161.045197 98.0 164.071701 89.0 171.933594 117.0 174.955795 411.0 177.019302 163.0 179.034897 151.0 193.923706 87.0 201.042206 87.0 205.013901 125.0 205.050995 252.0 207.108002 93.0 220.006302 946.0 221.009705 157.0 223.024094 128.0 238.017197 233.0 263.997009 107.0 264.998688 116.0 282.006195 474.0 309.11911 999.0 310.122803 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348245 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 104.2077 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:5378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348245 SCANS=26706 55.0186 15.0 58.005501 15.0 59.013599 178.0 71.013603 163.0 72.992798 28.0 73.029198 14.0 76.575699 11.0 84.283501 11.0 85.029198 34.0 89.024101 123.0 101.0242 105.0 113.024101 60.0 119.034897 70.0 121.050499 61.0 122.368797 14.0 123.447197 12.0 143.035294 22.0 161.045593 67.0 179.056107 30.0 195.785904 14.0 212.945694 86.0 248.201599 12.0 270.202393 12.0 283.102295 121.0 283.263702 999.0 283.299988 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348246 PEPMASS=778.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 599.5138 Da; putative annotation: N/A; putative formula: C36H65N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348246 SCANS=26707 58.005699 16.0 59.013599 834.0 61.222 10.0 63.503799 10.0 71.013802 470.0 72.993103 24.0 78.959099 117.0 83.014297 12.0 85.029503 98.0 87.008598 17.0 89.024399 376.0 95.013496 16.0 101.024498 259.0 113.024498 138.0 115.302399 11.0 119.035004 160.0 131.034607 15.0 131.326294 11.0 134.299805 11.0 143.035004 58.0 160.694794 12.0 161.045502 43.0 168.042694 12.0 179.056305 147.0 225.223007 210.0 253.217102 21.0 255.233002 999.0 267.232605 12.0 271.228088 80.0 296.262207 20.0 312.035095 15.0 314.272614 13.0 326.270508 434.0 429.947388 11.0 480.309296 14.0 551.175171 11.0 552.50061 23.0 570.509888 24.0 718.542175 92.0 732.56543 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348247 PEPMASS=500.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 324.9752 Da; putative annotation: N/A; putative formula: C9H11NO6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:4421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348247 SCANS=26708 55.017502 41.0 57.033298 173.0 59.0126 397.0 61.987099 44.0 71.012497 483.0 72.991798 248.0 73.028198 133.0 75.007401 962.0 79.9561 72.0 83.012398 46.0 85.028099 999.0 86.0317 39.0 87.0075 245.0 88.039001 56.0 89.005402 49.0 89.022903 179.0 95.012299 131.0 96.958801 58.0 99.007401 196.0 99.9245 75.0 100.932297 62.0 101.023201 50.0 103.002197 58.0 113.023102 959.0 114.026398 47.0 115.002403 76.0 115.919502 64.0 116.927299 301.0 117.018402 98.0 117.926598 36.0 129.018204 59.0 131.033203 34.0 149.059906 62.0 150.067993 36.0 157.013199 73.0 163.074905 34.0 175.024307 113.0 201.112701 71.0 231.100296 48.0 235.039597 34.0 257.079712 66.0 269.045502 103.0 313.239502 62.0 333.207703 60.0 473.283905 56.0 481.241608 35.0 483.259308 74.0 489.270813 107.0 490.273285 34.0 495.221802 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348248 PEPMASS=437.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoberteroin (delta mass: 2.9971 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348248 SCANS=26709 69.033699 10.0 71.013397 35.0 74.990898 262.0 75.994102 32.0 76.987 56.0 79.957298 127.0 81.953499 14.0 85.028801 18.0 95.952003 488.0 96.115799 12.0 96.9599 999.0 97.188797 12.0 97.304298 10.0 97.383598 12.0 97.455498 10.0 97.948898 40.0 97.959 32.0 98.9561 78.0 101.025002 13.0 192.054596 10.0 233.832703 37.0 255.087708 10.0 259.013702 30.0 274.987793 17.0 434.061401 118.0 435.063385 111.0 436.064606 21.0 437.060394 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348249 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_12wk_1_of_4_MeOHExt__Run20:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348249 SCANS=26710 52.233501 18.0 59.012402 105.0 61.987 199.0 65.341202 19.0 89.264198 22.0 91.386902 21.0 97.002502 26.0 107.049103 46.0 135.0439 999.0 136.047195 36.0 141.015503 60.0 157.035706 148.0 159.515793 28.0 173.800705 28.0 179.921707 51.0 224.095795 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348250 PEPMASS=696.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 517.3259 Da; putative annotation: N/A; putative formula: C27H51NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B6:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348250 SCANS=26711 52.269501 72.0 59.013199 301.0 71.013496 183.0 72.306999 89.0 73.439903 96.0 83.509598 83.0 85.224098 99.0 87.008598 124.0 89.0242 400.0 97.029099 98.0 99.720497 95.0 101.024597 275.0 113.024803 124.0 125.024803 127.0 129.254898 108.0 161.046204 100.0 165.028198 95.0 176.480194 87.0 179.054504 92.0 186.7724 101.0 193.912598 103.0 235.083206 225.0 255.233093 999.0 397.13559 456.0 415.147095 146.0 630.639771 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348251 PEPMASS=405.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 229.9752 Da; putative annotation: N/A; putative formula: C6H6N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348251 SCANS=26712 55.017502 42.0 57.033199 162.0 58.028301 39.0 59.012501 437.0 71.008698 34.0 71.012398 511.0 72.9916 368.0 73.028099 280.0 75.007301 427.0 79.955803 538.0 80.963699 54.0 85.027901 999.0 87.007301 157.0 89.022903 209.0 91.793503 48.0 95.012299 176.0 96.958603 300.0 99.007103 91.0 101.022903 82.0 103.002296 83.0 113.022903 982.0 114.026703 54.0 115.002296 124.0 128.106598 43.0 133.013 107.0 149.059402 56.0 152.106903 71.0 154.121902 55.0 157.013199 46.0 168.138199 233.0 169.122604 57.0 170.117905 105.0 175.024506 115.0 186.149002 926.0 187.152603 88.0 191.107193 72.0 193.034302 58.0 211.132599 73.0 243.033096 38.0 283.134491 40.0 290.177399 68.0 317.175995 44.0 347.184906 43.0 349.201904 40.0 385.166687 126.0 386.171387 48.0 400.1427 85.0 402.158813 410.0 403.160889 82.0 404.161987 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348252 PEPMASS=410.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 217.0954 Da; putative annotation: N/A; putative formula: C9H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348252 SCANS=26713 56.208801 35.0 59.012901 393.0 71.012703 215.0 72.992104 81.0 73.028099 54.0 75.007896 88.0 83.012703 107.0 84.5933 37.0 85.028503 73.0 87.0075 77.0 89.023201 149.0 96.959198 266.0 100.039497 97.0 101.023697 41.0 103.002701 999.0 104.016602 40.0 105.931702 43.0 112.0392 54.0 113.0233 93.0 127.039497 38.0 134.330902 37.0 154.050705 200.0 216.088394 63.0 222.745102 85.0 222.770599 85.0 287.168091 38.0 388.062408 45.0 409.798798 48.0 410.128296 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348253 PEPMASS=188.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 78.9254 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2li_neg:scan:3557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348253 SCANS=26714 68.787498 88.0 71.129402 94.0 77.772697 101.0 78.994698 105.0 84.886703 121.0 92.221001 128.0 107.760101 120.0 110.019203 117.0 116.247902 108.0 116.938904 313.0 127.038803 159.0 128.936096 122.0 144.960602 999.0 168.192993 116.0 171.029404 113.0 189.038696 200.0 189.075394 206.0 189.110397 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348254 PEPMASS=830.672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 651.6154 Da; putative annotation: N/A; putative formula: C41H81NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348254 SCANS=26715 59.0126 92.0 71.012604 63.0 89.023201 159.0 101.023201 89.0 113.0233 56.0 119.033997 74.0 131.034103 13.0 143.034103 35.0 149.044693 14.0 161.0448 58.0 179.055496 99.0 622.61377 48.0 784.666382 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348255 PEPMASS=479.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 300.1361 Da; putative annotation: N/A; putative formula: C18H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348255 SCANS=26716 52.755199 65.0 55.019001 96.0 59.013901 988.0 62.493301 67.0 66.6754 67.0 71.013901 537.0 73.029602 144.0 82.241798 72.0 85.029404 163.0 89.024498 288.0 91.459396 73.0 101.024498 224.0 107.0504 999.0 107.550797 80.0 110.974602 83.0 113.0242 178.0 118.561996 90.0 119.0354 174.0 119.0504 561.0 135.081497 118.0 152.652496 86.0 152.664398 86.0 153.092407 732.0 161.045395 125.0 167.108093 131.0 183.103394 250.0 190.029694 85.0 283.218109 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348256 PEPMASS=251.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 40.9792 Da; putative annotation: N/A; putative formula: CNO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-02:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348256 SCANS=26717 59.013 49.0 66.034103 21.0 69.033897 17.0 71.0131 24.0 72.992401 23.0 80.049896 26.0 85.028999 18.0 94.029404 284.0 95.0327 18.0 96.044998 14.0 96.9692 14.0 97.028999 17.0 108.045303 33.0 109.029297 14.0 113.0243 15.0 115.003601 19.0 121.029503 15.0 121.065697 21.0 122.060997 14.0 123.045097 18.0 123.056099 72.0 124.040199 999.0 125.0243 18.0 125.0438 32.0 128.035095 15.0 137.060699 22.0 138.055801 42.0 139.039902 21.0 142.033203 26.0 149.060699 51.0 151.039597 14.0 152.035202 19.0 165.055496 24.0 165.092407 14.0 166.050903 19.0 167.071503 25.0 179.034698 13.0 181.050903 23.0 190.087402 27.0 191.035202 16.0 191.071503 28.0 192.066406 17.0 193.050293 16.0 208.097794 29.0 209.045303 14.0 209.082108 21.0 209.093201 43.0 210.077301 65.0 211.061401 19.0 235.061401 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348257 PEPMASS=670.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 441.078 Da; putative annotation: N/A; putative formula: C24H15N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_Mix_marco_Phosp_Meta_Conc_220517_Neg-448:scan:4300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348257 SCANS=26718 78.957603 372.0 96.968102 219.0 111.018097 19.0 138.978806 20.0 150.978806 24.0 192.989594 18.0 211.000305 124.0 280.022186 67.0 323.02829 999.0 346.055115 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348258 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 25.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348258 SCANS=26719 57.0354 34.0 58.003799 49.0 59.013401 759.0 59.024601 74.0 71.014099 738.0 73.017799 38.0 73.030098 38.0 78.957001 86.0 78.986702 50.0 83.013298 41.0 85.028 79.0 87.005699 72.0 89.023903 999.0 90.0261 47.0 95.013199 33.0 96.9692 107.0 97.0028 235.0 100.038597 45.0 101.023003 105.0 107.016197 31.0 112.9879 48.0 113.022102 278.0 113.033699 32.0 114.030403 263.0 119.033897 159.0 123.032501 33.0 128.034302 499.0 128.995499 115.0 129.020599 51.0 130.048294 115.0 130.966797 184.0 131.036606 47.0 131.082001 642.0 132.082993 103.0 137.036697 105.0 144.058395 81.0 146.938995 63.0 146.966705 72.0 149.047501 100.0 151.063797 101.0 151.998199 37.0 154.062393 125.0 155.0569 84.0 157.033401 112.0 161.045105 33.0 162.075607 52.0 163.059692 62.0 164.037994 215.0 173.104599 206.0 174.954803 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348259 PEPMASS=562.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 321.1002 Da; putative annotation: N/A; putative formula: C19H15NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348259 SCANS=26720 51.869099 26.0 53.115398 27.0 53.303299 29.0 59.012402 47.0 62.890099 31.0 70.381699 32.0 73.994499 30.0 78.635101 35.0 78.957603 35.0 95.252998 30.0 117.1222 36.0 119.543198 31.0 123.648903 30.0 142.485504 40.0 161.578995 30.0 162.673004 34.0 162.882004 33.0 163.301605 38.0 169.820297 32.0 194.380005 30.0 197.060501 74.0 198.068207 189.0 203.467697 31.0 225.055801 152.0 226.063004 964.0 226.894608 33.0 227.070999 999.0 241.087204 122.0 274.409698 39.0 327.894287 36.0 442.201202 38.0 562.198181 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348260 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 284.1618 Da; putative annotation: N/A; putative formula: C15H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348260 SCANS=26721 51.089699 47.0 54.100601 52.0 55.5695 54.0 57.0331 257.0 59.012402 297.0 60.855301 54.0 71.012299 299.0 72.9916 167.0 75.007202 733.0 85.028 999.0 87.0075 84.0 89.022598 135.0 91.792 89.0 95.012398 126.0 96.958504 732.0 99.007401 80.0 101.022903 65.0 106.2995 76.0 113.022903 727.0 167.730194 62.0 171.820297 81.0 175.022903 76.0 178.331406 72.0 223.132797 69.0 239.128494 154.0 239.1642 117.0 244.380005 68.0 288.617615 64.0 377.533997 77.0 415.182007 435.0 459.184113 947.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348261 PEPMASS=489.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 314.0341 Da; putative annotation: N/A; putative formula: C16H11O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348261 SCANS=26722 57.033298 60.0 59.012402 211.0 71.012398 115.0 74.835098 43.0 75.007202 142.0 78.250801 46.0 78.3414 44.0 79.145103 51.0 79.955803 58.0 82.323502 47.0 85.027901 402.0 87.007301 94.0 89.023003 67.0 91.790703 52.0 92.606796 46.0 95.012299 135.0 99.007103 178.0 103.0019 120.0 107.035698 66.0 113.023102 533.0 114.578102 51.0 117.0177 99.0 124.006104 999.0 129.018494 52.0 140.087296 48.0 143.792999 52.0 150.054993 714.0 163.101501 53.0 165.7061 53.0 175.023499 87.0 182.700195 54.0 326.088898 208.0 489.058289 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348262 PEPMASS=369.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Glutarylcarnitine (delta mass: 95.0377 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D002d-14:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348262 SCANS=26723 55.376301 30.0 57.033298 65.0 59.012299 34.0 69.033302 43.0 73.028 49.0 73.482597 34.0 77.028603 35.0 85.028198 143.0 86.384499 33.0 87.0438 133.0 112.039001 64.0 113.0233 147.0 124.075798 55.0 131.033905 999.0 131.043106 81.0 138.091003 61.0 145.049606 107.0 146.495895 37.0 157.441498 41.0 164.928497 77.0 269.151886 80.0 305.173889 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348263 PEPMASS=398.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 200.0492 Da; putative annotation: N/A; putative formula: C13H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348263 SCANS=26724 72.0457 10.0 73.029701 35.0 80.051003 14.0 81.034897 60.0 82.030296 371.0 82.0383 15.0 82.954498 18.0 83.0336 64.0 83.050697 11.0 84.009399 12.0 84.045898 40.0 85.029999 55.0 86.033401 12.0 92.0513 56.0 93.054802 16.0 94.030602 126.0 95.014397 17.0 95.033897 27.0 98.061798 18.0 107.038902 39.0 108.0467 906.0 109.030602 23.0 109.0439 12.0 109.050003 274.0 110.026001 28.0 110.062401 43.0 111.046402 17.0 111.065697 12.0 112.041603 268.0 112.077797 21.0 113.045097 65.0 124.040901 77.0 125.044502 24.0 126.056602 57.0 127.060097 19.0 134.024902 12.0 135.081802 14.0 136.040298 999.0 137.0439 391.0 137.097107 256.0 138.100601 45.0 154.123199 21.0 181.085007 48.0 198.039505 134.0 198.112106 824.0 199.042999 71.0 199.096695 17.0 199.115402 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348264 PEPMASS=378.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 180.064 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348264 SCANS=26725 81.035202 50.0 82.030403 299.0 84.046204 28.0 85.030098 32.0 92.051598 52.0 94.0308 102.0 107.039101 25.0 108.046799 808.0 109.030701 25.0 110.026199 25.0 110.062698 41.0 111.046501 22.0 112.041901 236.0 124.040703 66.0 126.0569 52.0 136.040497 999.0 198.039703 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348265 PEPMASS=243.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 100.0344 Da; putative annotation: N/A; putative formula: C5H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348265 SCANS=26726 70.028198 11.0 70.994598 105.0 74.989601 12.0 86.989601 55.0 87.026001 13.0 96.007698 17.0 97.028099 18.0 99.026001 194.0 109.028099 19.0 114.018402 46.0 114.984497 17.0 115.021004 224.0 127.9925 15.0 128.070496 38.0 130.085999 13.0 141.000397 111.0 143.016098 999.0 157.133606 17.0 158.003296 15.0 243.069794 25.0 243.137497 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348266 PEPMASS=770.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 621.5341 Da; putative annotation: N/A; putative formula: C39H67N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348266 SCANS=26727 51.921001 41.0 59.009701 67.0 59.012299 999.0 67.3722 50.0 71.012299 684.0 73.027802 81.0 85.027901 132.0 89.0177 79.0 89.022903 938.0 101.022903 868.0 113.0159 48.0 113.022598 326.0 119.033401 510.0 128.030594 56.0 136.031906 60.0 143.034393 60.0 148.516403 55.0 149.044403 67.0 161.044601 77.0 176.515198 56.0 179.055099 92.0 235.206604 105.0 239.336197 51.0 261.220215 83.0 282.279114 105.0 283.264587 81.0 308.296997 228.0 324.2901 69.0 532.508484 80.0 562.520081 543.0 691.927429 67.0 724.572876 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348267 PEPMASS=385.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Zearalenone (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348267 SCANS=26728 51.0354 14.0 57.031601 18.0 57.034 203.0 60.200298 15.0 60.283901 16.0 61.779099 14.0 61.987999 16.0 62.858601 17.0 69.034103 20.0 77.988403 19.0 81.034599 17.0 83.049797 16.0 93.0345 15.0 102.047699 26.0 103.055397 96.0 105.034599 47.0 105.070801 14.0 107.050499 98.0 111.081299 18.0 112.985703 78.0 119.0504 73.0 123.045197 22.0 129.092499 106.0 130.042496 280.0 131.0504 999.0 131.058197 18.0 132.021896 79.0 133.029602 60.0 133.065903 33.0 139.341797 16.0 143.0504 114.0 146.037506 18.0 147.045502 213.0 149.025101 38.0 149.060898 100.0 159.044693 22.0 159.081604 58.0 160.016602 328.0 161.060699 78.0 168.989502 547.0 173.403595 15.0 174.032196 62.0 175.040207 465.0 175.075806 25.0 187.040497 180.0 188.048004 27.0 192.404999 15.0 193.087601 33.0 273.149811 25.0 317.138794 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348268 PEPMASS=725.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 410.1573 Da; putative annotation: N/A; putative formula: C20H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-3-436-4-S_IR02_rerun_240:scan:3527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348268 SCANS=26729 59.012402 17.0 71.012398 22.0 83.012398 23.0 85.028 14.0 95.012299 13.0 101.0233 15.0 108.020203 91.0 109.028099 44.0 113.022903 10.0 123.007301 10.0 125.022697 14.0 152.010406 245.0 153.018204 113.0 165.018005 10.0 217.049896 13.0 315.072601 184.0 357.083191 52.0 397.11261 12.0 399.095001 11.0 725.230896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348269 PEPMASS=543.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tagatose (delta mass: 364.1521 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348269 SCANS=26730 55.017502 73.0 58.0047 43.0 59.009499 38.0 59.012501 950.0 69.1129 95.0 71.012497 792.0 72.991798 47.0 73.028198 128.0 83.012497 70.0 85.028099 226.0 89.023003 217.0 95.012497 66.0 96.780602 49.0 99.0075 33.0 101.023003 339.0 106.041 36.0 109.0644 159.0 113.022903 155.0 119.0336 112.0 121.028 42.0 121.0644 399.0 123.043701 68.0 133.064697 141.0 135.080704 39.0 143.0336 34.0 149.022903 54.0 150.030899 98.0 151.074997 316.0 161.043793 80.0 165.054398 143.0 165.090302 81.0 169.085999 53.0 179.054901 51.0 183.065308 34.0 183.101395 38.0 195.065308 64.0 197.081604 89.0 313.128998 499.0 317.102997 58.0 345.116791 106.0 357.118713 274.0 375.127991 48.0 377.0961 31.0 377.144897 999.0 389.144806 759.0 407.155609 226.0 495.165802 31.0 513.197815 533.0 525.197876 547.0 543.208923 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348270 PEPMASS=523.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 388.2349 Da; putative annotation: N/A; putative formula: C16H33N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348270 SCANS=26731 99.008102 127.0 101.003403 100.0 101.0233 107.0 112.0159 80.0 112.984901 186.0 113.023201 86.0 117.017998 54.0 125.2295 36.0 129.020096 87.0 133.014297 115.0 152.983093 66.0 168.980392 54.0 183.136002 34.0 184.975204 67.0 185.044296 37.0 185.156006 62.0 193.076996 32.0 231.725204 34.0 285.147308 32.0 297.522614 31.0 305.197388 199.0 305.681885 46.0 307.200897 87.0 308.924805 41.0 348.21521 57.0 389.151093 54.0 391.793915 37.0 391.973511 35.0 403.08609 80.0 419.230286 87.0 436.886993 32.0 437.23999 558.0 438.24411 135.0 438.730896 32.0 441.174591 42.0 478.747192 40.0 478.858795 37.0 478.934601 41.0 478.963501 36.0 479.248688 999.0 479.332489 34.0 479.475098 40.0 479.609894 31.0 479.929504 41.0 480.252014 111.0 480.38089 35.0 480.486603 70.0 481.253296 37.0 481.297394 36.0 481.358704 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348271 PEPMASS=246.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 85.0447 Da; putative annotation: N/A; putative formula: C4H8NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348271 SCANS=26732 84.045303 90.0 116.071602 12.0 117.019997 11.0 117.037903 999.0 117.055397 46.0 128.035202 97.0 146.0457 11.0 166.0504 25.0 202.108398 36.0 228.087204 16.0 246.006897 12.0 246.080399 91.0 246.099594 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348272 PEPMASS=709.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 530.3846 Da; putative annotation: N/A; putative formula: C31H46N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:6370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348272 SCANS=26733 54.6525 21.0 54.914501 20.0 56.025101 16.0 59.014 387.0 59.017399 27.0 63.375301 19.0 71.014099 256.0 73.029701 27.0 78.9142 19.0 78.919197 999.0 80.911003 40.0 80.917099 829.0 85.029999 42.0 87.0093 57.0 89.024696 331.0 95.0149 21.0 96.960503 36.0 97.029701 26.0 99.0093 32.0 101.024696 293.0 113.024803 139.0 116.929497 35.0 119.0354 107.0 125.025299 60.0 126.905602 69.0 130.614304 20.0 143.035599 59.0 152.998001 17.0 161.045898 43.0 174.951599 19.0 179.056702 88.0 221.067993 56.0 235.083496 39.0 263.077606 24.0 286.965698 20.0 287.689087 20.0 328.582397 19.0 709.297913 64.0 709.438171 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348273 PEPMASS=656.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 350.2111 Da; putative annotation: N/A; putative formula: C21H26N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:2488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348273 SCANS=26734 53.3148 26.0 58.028801 64.0 63.4543 25.0 64.956299 27.0 74.023697 272.0 76.645897 27.0 86.023598 81.0 97.040001 43.0 99.055397 133.0 101.0709 43.0 102.054802 30.0 115.039001 111.0 120.762497 29.0 125.034798 31.0 128.0345 717.0 129.538498 34.0 131.699005 28.0 135.055405 79.0 141.065598 38.0 143.034302 20.0 143.045303 999.0 145.060593 46.0 146.044998 95.0 153.066193 86.0 160.006699 65.0 166.096802 49.0 167.045303 51.0 167.081802 60.0 177.033096 57.0 179.0457 321.0 181.059998 43.0 210.088501 349.0 217.951004 26.0 224.933395 41.0 228.0979 61.0 230.466095 27.0 254.078094 434.0 272.089111 619.0 281.103699 34.0 306.076691 82.0 656.28479 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348274 PEPMASS=466.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348274 SCANS=26735 167.033905 76.0 181.049698 22.0 193.013397 70.0 204.981995 20.0 216.945908 583.0 259.016907 15.0 315.977386 17.0 322.988708 14.0 331.001495 109.0 334.952209 25.0 366.977997 999.0 388.960297 33.0 399.004089 177.0 420.986389 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348275 PEPMASS=486.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 311.0119 Da; putative annotation: N/A; putative formula: C13H5N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348275 SCANS=26736 52.2537 51.0 53.7799 65.0 57.033298 90.0 59.0126 434.0 71.012604 288.0 72.991699 375.0 73.028198 173.0 75.007401 123.0 85.028198 973.0 87.0075 73.0 89.023003 177.0 91.792801 115.0 95.012604 147.0 97.6231 70.0 101.023003 80.0 103.0028 80.0 113.023003 999.0 115.002403 101.0 124.990799 80.0 129.016907 87.0 131.033997 75.0 133.013199 65.0 162.953506 65.0 175.025101 88.0 192.044693 71.0 193.034897 155.0 198.998199 68.0 223.348495 64.0 230.018997 66.0 266.014587 262.0 287.00531 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348276 PEPMASS=705.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 530.213 Da; putative annotation: N/A; putative formula: C21H39O13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348276 SCANS=26737 55.017502 22.0 57.033298 48.0 59.012501 184.0 71.012398 161.0 72.991798 29.0 73.368401 20.0 74.123398 20.0 75.007103 42.0 85.028099 370.0 87.007401 59.0 89.023201 27.0 95.012299 101.0 99.007401 80.0 103.002296 63.0 111.006897 24.0 113.023102 595.0 117.017899 62.0 129.017807 31.0 137.671097 26.0 154.9953 28.0 165.091202 999.0 165.101395 24.0 169.974503 23.0 173.328003 26.0 175.023895 147.0 181.786194 24.0 193.034393 49.0 215.016403 37.0 341.122803 43.0 353.173309 66.0 529.20697 101.0 705.236816 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348277 PEPMASS=709.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 534.244 Da; putative annotation: N/A; putative formula: C32H38O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:5781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348277 SCANS=26738 55.017502 10.0 57.033298 38.0 59.012501 190.0 71.012398 180.0 72.9916 42.0 73.028 17.0 75.007202 54.0 78.810204 10.0 83.0121 11.0 85.022797 10.0 85.028 380.0 87.007202 44.0 89.022797 28.0 95.012398 112.0 99.007401 91.0 103.002296 71.0 113.023003 624.0 115.002296 27.0 117.017899 40.0 129.017899 37.0 133.012802 13.0 153.016006 14.0 154.995499 26.0 157.013397 13.0 166.995499 12.0 167.106705 999.0 175.023697 192.0 193.034302 25.0 215.016998 10.0 249.111893 16.0 343.138489 54.0 357.204102 86.0 365.118805 12.0 533.237183 100.0 541.153198 24.0 709.269592 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348278 PEPMASS=360.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348278 SCANS=26739 74.159798 11.0 75.148399 11.0 81.035004 24.0 82.025902 15.0 82.030403 277.0 82.264999 10.0 84.046097 17.0 85.030098 24.0 92.051201 61.0 94.0308 87.0 94.647202 11.0 95.0149 12.0 98.062698 12.0 107.038803 50.0 108.046799 840.0 109.018303 12.0 109.031097 12.0 110.026299 26.0 110.062401 62.0 112.041901 237.0 124.040703 89.0 126.056801 58.0 136.040497 999.0 139.249802 10.0 198.039597 192.0 329.577087 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348279 PEPMASS=816.623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 637.5668 Da; putative annotation: N/A; putative formula: C40H71N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:11666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348279 SCANS=26740 59.012501 999.0 70.972504 72.0 71.012398 452.0 72.070801 130.0 77.466202 71.0 81.3554 89.0 85.028397 98.0 89.022903 430.0 100.931999 94.0 101.022797 286.0 113.023003 219.0 115.919197 980.0 116.919197 388.0 117.917297 240.0 119.033302 199.0 130.942703 199.0 131.9431 132.0 135.394104 75.0 155.372406 88.0 161.044006 89.0 179.054794 155.0 222.276505 78.0 229.184601 91.0 281.286102 127.0 330.112488 77.0 394.918091 86.0 474.534912 83.0 590.551575 329.0 608.562622 194.0 636.860229 92.0 645.143677 95.0 705.166626 95.0 770.615601 993.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348280 PEPMASS=737.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 558.3036 Da; putative annotation: N/A; putative formula: C41H38N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:12035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348280 SCANS=26741 59.011799 16.0 59.013199 244.0 65.569702 12.0 71.013397 186.0 73.028999 34.0 83.013496 27.0 85.029099 31.0 87.008499 45.0 89.0242 318.0 91.911903 22.0 91.914703 25.0 97.029297 44.0 101.024399 249.0 112.985497 15.0 113.024498 115.0 114.590202 12.0 119.035103 83.0 121.102303 41.0 122.105698 14.0 125.024597 74.0 131.035004 17.0 143.035004 38.0 161.045395 52.0 171.102707 138.0 172.106201 20.0 179.056107 43.0 183.138901 110.0 210.637695 12.0 211.134094 61.0 221.066803 21.0 223.1707 20.0 231.211899 33.0 235.082001 74.0 235.170502 69.0 253.093094 14.0 275.201508 303.0 276.204712 70.0 291.197113 26.0 292.201599 14.0 293.212097 999.0 293.229614 16.0 294.215607 216.0 306.387787 12.0 355.012207 13.0 391.987488 14.0 397.135406 181.0 398.138092 44.0 415.145111 142.0 416.149811 23.0 489.487213 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348281 PEPMASS=282.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 107.9098 Da; putative annotation: N/A; putative formula: H-1OP3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_9NEG:scan:4375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348281 SCANS=26742 62.080799 15.0 62.711201 13.0 64.471901 15.0 71.014198 125.0 72.993401 20.0 75.009201 160.0 83.014099 16.0 85.029999 493.0 86.610001 14.0 87.0093 108.0 88.740601 14.0 89.024696 64.0 95.014397 213.0 99.009399 239.0 103.004501 31.0 107.051003 999.0 111.0093 22.0 113.003799 18.0 113.0252 824.0 114.933296 14.0 115.004402 73.0 116.057602 14.0 117.0159 14.0 117.019997 98.0 124.447899 15.0 126.001503 13.0 129.020203 89.0 157.015396 33.0 175.026001 106.0 177.955902 16.0 199.076508 15.0 204.339706 16.0 219.847107 138.0 237.938004 84.0 238.945801 112.0 265.073792 21.0 283.084686 215.0 283.193909 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348282 PEPMASS=312.823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.7984 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D113_NEG:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348282 SCANS=26743 68.1063 11.0 71.013397 134.0 72.992599 24.0 75.008202 187.0 79.116798 10.0 83.013199 12.0 85.0289 463.0 86.032097 44.0 87.008202 112.0 89.023903 49.0 93.033798 13.0 95.010101 12.0 95.013298 177.0 96.016403 19.0 97.8274 13.0 99.008202 230.0 100.011398 23.0 103.002899 33.0 111.007896 25.0 113.023804 669.0 114.0271 68.0 115.003197 50.0 117.0187 100.0 126.904297 300.0 129.0186 53.0 130.021896 14.0 134.059906 14.0 136.076004 999.0 137.023407 36.0 137.073593 12.0 137.0793 163.0 138.946198 10.0 157.013397 25.0 160.060501 25.0 173.472595 26.0 175.023804 82.0 211.1539 11.0 223.313293 11.0 244.063202 10.0 292.868103 10.0 294.096985 30.0 312.088104 20.0 312.107513 274.0 313.110992 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348283 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 36.9872 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348283 SCANS=26744 62.717999 122.0 77.0429 137.0 83.039497 116.0 86.639702 107.0 87.919296 118.0 92.919899 379.0 92.993698 962.0 101.023697 127.0 112.985497 354.0 136.983505 999.0 143.979294 121.0 149.462601 130.0 163.230896 149.0 163.444901 131.0 181.087006 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348284 PEPMASS=507.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 358.0329 Da; putative annotation: N/A; putative formula: C20H11N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348284 SCANS=26745 55.195599 25.0 59.0121 745.0 69.032898 49.0 71.012199 999.0 73.027702 53.0 73.129303 29.0 79.017502 32.0 80.9505 31.0 82.058701 27.0 83.011803 32.0 85.027901 163.0 89.022797 396.0 96.958397 491.0 97.027901 60.0 101.022797 187.0 113.023102 136.0 118.9403 32.0 123.007103 49.0 125.022903 314.0 131.032806 130.0 138.030899 226.0 149.044296 52.0 169.012695 168.0 180.856995 29.0 184.035706 58.0 189.505203 33.0 192.876999 30.0 199.061905 40.0 203.466003 28.0 208.181396 31.0 220.896606 34.0 240.999207 37.0 293.086304 134.0 425.077911 42.0 490.000397 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348285 PEPMASS=472.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 293.0927 Da; putative annotation: N/A; putative formula: C13H16N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348285 SCANS=26746 53.014 27.0 59.012501 213.0 65.567497 29.0 71.012497 244.0 73.028099 102.0 74.999702 22.0 78.395897 27.0 82.806099 29.0 83.012497 32.0 85.028198 213.0 88.039001 110.0 89.023102 346.0 89.8955 34.0 91.801498 83.0 96.0075 56.0 97.027802 99.0 97.906197 30.0 98.0233 41.0 101.023003 296.0 102.228996 29.0 102.264397 29.0 102.916 28.0 111.186501 30.0 113.023102 99.0 113.034401 50.0 119.034302 48.0 128.033997 122.0 130.049698 192.0 130.086197 470.0 133.031601 75.0 142.049698 55.0 143.0336 51.0 161.044693 113.0 179.055099 72.0 190.040298 19.0 190.053406 999.0 230.033203 33.0 325.95929 29.0 363.488403 28.0 471.240814 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348286 PEPMASS=801.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 622.3747 Da; putative annotation: N/A; putative formula: C33H55N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348286 SCANS=26747 59.012501 252.0 61.7015 56.0 69.006104 55.0 71.012604 479.0 72.991699 63.0 85.028297 69.0 87.006897 55.0 89.023102 563.0 101.023201 319.0 104.292503 49.0 113.023399 271.0 119.0336 246.0 128.387894 55.0 143.033493 79.0 161.044907 107.0 175.5858 56.0 335.083801 55.0 386.592407 53.0 489.26239 63.0 601.362488 51.0 718.610474 57.0 722.292114 59.0 738.335388 66.0 750.213623 74.0 755.421082 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348287 PEPMASS=742.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 567.5239 Da; putative annotation: N/A; putative formula: C36H65N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348287 SCANS=26748 59.012501 66.0 61.986801 62.0 62.4062 12.0 62.8731 14.0 67.734703 79.0 71.012497 380.0 72.991699 53.0 75.007599 97.0 85.028198 197.0 87.007401 103.0 89.023102 84.0 95.012497 26.0 95.6353 13.0 96.999397 25.0 99.007301 54.0 101.022797 14.0 103.484802 15.0 111.825897 12.0 113.023201 617.0 115.002296 19.0 117.017799 30.0 119.826202 15.0 124.599899 12.0 131.033401 18.0 147.856003 13.0 157.013504 15.0 175.023697 46.0 193.033798 25.0 220.152603 13.0 268.228088 18.0 386.426086 13.0 519.488098 14.0 548.503723 21.0 566.514282 72.0 742.548279 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348288 PEPMASS=699.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 524.1397 Da; putative annotation: N/A; putative formula: C22H36O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ia:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348288 SCANS=26749 57.033798 10.0 59.013302 59.0 71.013496 36.0 75.0084 31.0 85.029297 159.0 87.008499 22.0 95.013802 64.0 99.008797 62.0 103.003799 36.0 113.024597 487.0 114.027802 12.0 115.003899 13.0 117.019897 20.0 129.019501 20.0 162.056198 478.0 163.059799 20.0 175.024796 137.0 184.037994 64.0 202.049698 18.0 300.048615 21.0 338.088409 222.0 339.09079 14.0 342.058807 11.0 360.070312 999.0 361.073792 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348289 PEPMASS=563.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 384.1577 Da; putative annotation: N/A; putative formula: C14H30N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F3_Cucumber:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348289 SCANS=26750 59.013302 999.0 59.2248 13.0 66.1735 12.0 71.0131 591.0 72.9925 18.0 73.029198 630.0 78.008904 16.0 83.013603 227.0 85.028999 111.0 87.008301 19.0 89.024101 199.0 95.013397 25.0 101.024399 650.0 112.985901 31.0 113.024696 336.0 119.034897 76.0 121.030602 16.0 123.045898 30.0 124.743599 15.0 131.035202 32.0 137.024994 69.0 143.035202 68.0 149.0466 28.0 152.996597 19.0 155.036102 17.0 159.045303 22.0 160.052399 96.0 161.046402 71.0 168.043594 14.0 172.0522 70.0 173.060501 24.0 175.040298 13.0 175.077606 56.0 179.055405 17.0 187.076202 32.0 189.055298 74.0 190.0625 136.0 198.694504 14.0 205.087494 199.0 215.101501 15.0 265.165314 14.0 269.045013 21.0 296.107086 103.0 311.131104 137.0 323.419586 14.0 341.140686 554.0 401.261688 14.0 448.811493 15.0 503.194214 104.0 548.614319 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348290 PEPMASS=806.608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 627.5515 Da; putative annotation: N/A; putative formula: C41H74NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348290 SCANS=26751 58.004902 15.0 59.012699 999.0 71.012703 805.0 72.991997 22.0 73.028397 47.0 83.012802 40.0 85.028503 80.0 87.007797 46.0 89.023399 959.0 95.012901 49.0 99.008003 12.0 101.023598 915.0 113.023697 380.0 119.034302 199.0 125.023903 12.0 131.034393 38.0 143.034607 45.0 149.045303 19.0 161.045303 56.0 179.056 19.0 237.222504 20.0 263.238403 21.0 347.330811 13.0 364.358185 22.0 365.341888 55.0 390.373688 65.0 406.368408 15.0 616.604797 17.0 646.616028 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348291 PEPMASS=975.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381043-01_C21H28O13_Hexopyranose, 2-O-hexopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 488.1475 Da; putative annotation: N/A; putative formula: C31H25N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_RC11_01_8274:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348291 SCANS=26752 71.0149 12.0 85.029297 52.0 95.012802 12.0 113.024002 353.0 119.049698 67.0 143.035095 11.0 145.029297 259.0 161.046295 267.0 163.039398 348.0 164.043198 16.0 177.053802 54.0 179.036301 20.0 187.039902 24.0 205.0504 406.0 206.054306 22.0 235.060806 356.0 236.064499 25.0 265.071594 999.0 266.074799 59.0 307.079803 24.0 325.093597 966.0 326.096497 92.0 487.146606 129.0 488.149689 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348292 PEPMASS=536.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 361.1618 Da; putative annotation: N/A; putative formula: C22H23N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:4553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348292 SCANS=26753 58.2225 29.0 71.013901 67.0 75.008797 66.0 76.916496 32.0 80.720802 24.0 85.0299 355.0 86.032997 96.0 87.008904 58.0 87.111603 26.0 93.035004 46.0 95.014397 178.0 96.017502 37.0 96.632103 25.0 99.0093 193.0 103.004097 48.0 113.025002 800.0 114.028297 218.0 115.003998 40.0 117.019897 60.0 119.647598 22.0 129.019897 46.0 163.979401 27.0 175.026001 184.0 176.029099 44.0 185.707703 24.0 186.595795 31.0 188.145401 26.0 207.078598 55.0 226.928696 25.0 284.0625 25.0 299.093597 35.0 311.09491 31.0 312.097412 56.0 314.117889 70.0 315.121887 167.0 326.1185 59.0 327.122101 136.0 329.141113 167.0 330.145203 485.0 341.142212 67.0 342.144806 254.0 358.242493 31.0 373.689087 30.0 376.185791 29.0 421.507385 27.0 466.133087 43.0 469.302795 29.0 515.946777 30.0 536.189087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348293 PEPMASS=513.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 334.1783 Da; putative annotation: N/A; putative formula: C19H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:7703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348293 SCANS=26754 57.034599 816.0 58.038101 32.0 59.011002 56.0 59.013901 999.0 69.723503 131.0 69.727501 68.0 71.013802 255.0 73.029297 115.0 81.034897 37.0 83.014 39.0 84.4505 35.0 85.029503 49.0 87.812302 46.0 89.024597 228.0 99.045097 877.0 100.048599 54.0 101.0243 416.0 113.024498 101.0 119.035004 82.0 125.0243 341.0 137.097397 69.0 143.034607 71.0 161.045807 120.0 179.055893 71.0 247.834106 42.0 258.268188 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348294 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E7_NEG:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348294 SCANS=26755 53.503799 44.0 54.086498 44.0 59.012501 487.0 60.155701 46.0 69.800102 93.0 69.804199 152.0 71.012398 253.0 72.991402 54.0 74.989403 86.0 85.028 103.0 89.022903 105.0 96.780502 81.0 119.048599 128.0 129.102097 298.0 136.990204 62.0 143.069504 66.0 163.039505 71.0 180.064896 127.0 249.161499 87.0 293.122803 999.0 293.151215 907.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348295 PEPMASS=503.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 328.3003 Da; putative annotation: N/A; putative formula: C19H41N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:10549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348295 SCANS=26756 57.034199 176.0 59.013401 245.0 71.013496 271.0 72.993103 140.0 75.0084 999.0 85.029099 777.0 86.0327 87.0 87.008499 150.0 95.013603 75.0 99.008698 64.0 101.024803 50.0 103.003098 52.0 113.024002 628.0 114.027397 153.0 129.018707 81.0 175.025604 65.0 178.274704 117.0 178.292999 107.0 279.233185 123.0 313.267303 57.0 486.31311 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348296 PEPMASS=635.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 292.1286 Da; putative annotation: N/A; putative formula: C20H20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348296 SCANS=26757 57.034401 23.0 57.327099 18.0 59.013901 999.0 59.016998 33.0 68.995796 139.0 71.011101 20.0 71.014 217.0 73.029503 120.0 75.489998 17.0 78.959 123.0 83.013802 41.0 85.029503 87.0 89.024399 79.0 93.025597 25.0 96.969704 73.0 97.029503 23.0 101.024696 120.0 102.110497 21.0 112.985901 62.0 113.024498 77.0 119.0355 26.0 123.444801 21.0 125.306099 22.0 129.256897 22.0 135.066498 77.0 142.476395 22.0 150.127701 22.0 156.583496 21.0 161.046097 28.0 189.090103 106.0 189.411804 21.0 209.119797 22.0 225.150497 49.0 227.128906 447.0 231.099899 29.0 249.111496 225.0 279.109009 131.0 291.121094 35.0 297.119202 169.0 309.132996 144.0 325.243286 26.0 339.126312 27.0 469.341095 27.0 537.258118 35.0 567.26532 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348297 PEPMASS=711.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 532.2893 Da; putative annotation: N/A; putative formula: C27H48O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A_Neg_MS2_rep1:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348297 SCANS=26758 50.129902 37.0 51.177601 39.0 53.334999 39.0 53.808102 34.0 56.459999 38.0 59.0126 281.0 71.012604 241.0 73.028198 50.0 73.0914 38.0 77.067001 34.0 81.482903 44.0 82.797699 39.0 87.007599 83.0 89.023201 410.0 101.023201 328.0 101.9459 36.0 105.016403 37.0 108.316498 38.0 110.828796 35.0 111.080399 46.0 113.023201 134.0 119.033897 118.0 124.0839 39.0 124.534401 39.0 125.023499 86.0 143.034103 55.0 161.0448 88.0 168.088593 36.0 179.055695 43.0 220.983505 81.0 221.0065 185.0 221.018799 147.0 235.711594 49.0 267.196686 999.0 280.084198 41.0 283.317902 39.0 397.134705 307.0 415.145905 52.0 427.829193 40.0 506.648499 42.0 556.124573 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348298 PEPMASS=827.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 648.3715 Da; putative annotation: N/A; putative formula: C45H48N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348298 SCANS=26759 52.224602 19.0 55.017899 25.0 57.033798 25.0 59.012901 999.0 68.364601 24.0 68.367798 37.0 68.785896 19.0 71.013 326.0 73.028801 65.0 77.551804 18.0 83.013397 47.0 85.028702 100.0 89.023903 332.0 101.024101 304.0 113.024399 195.0 119.034698 150.0 125.023697 28.0 161.0457 55.0 179.056107 62.0 211.133804 320.0 291.180695 100.0 413.02301 21.0 453.233002 210.0 489.275513 21.0 509.996094 22.0 615.183228 30.0 615.286499 829.0 783.002686 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348299 PEPMASS=841.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 338.1857 Da; putative annotation: N/A; putative formula: C15H31O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348299 SCANS=26760 59.013302 596.0 64.4132 70.0 71.013199 331.0 77.833099 84.0 85.029099 109.0 89.024101 311.0 101.0242 254.0 108.508797 117.0 110.472298 76.0 113.024399 359.0 113.341499 77.0 117.412399 82.0 119.0354 97.0 125.024399 125.0 169.967896 86.0 179.055405 139.0 199.255402 94.0 221.067993 166.0 223.938705 92.0 240.528793 80.0 263.318604 95.0 307.612915 87.0 485.145905 98.0 805.371277 999.0 841.33429 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348300 PEPMASS=380.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 151.9756 Da; putative annotation: N/A; putative formula: C7H4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH2_2:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348300 SCANS=26761 57.446098 11.0 58.841702 10.0 69.358803 10.0 78.957397 375.0 83.891403 10.0 86.9151 11.0 87.539497 13.0 88.758499 11.0 92.926598 71.0 94.923599 39.0 96.9683 400.0 102.955101 12.0 110.023399 21.0 111.018501 48.0 112.039597 16.0 113.793297 11.0 138.978806 58.0 140.033997 17.0 142.3638 10.0 146.044601 67.0 150.978699 30.0 160.960297 21.0 164.035004 20.0 190.971405 48.0 192.989807 19.0 204.003403 26.0 205.297394 12.0 208.384094 10.0 211.002197 152.0 212.954605 24.0 229.982605 31.0 242.886993 13.0 244.899307 24.0 280.021698 97.0 282.036499 33.0 302.005493 413.0 303.008606 16.0 323.029785 999.0 324.030792 64.0 345.011597 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348301 PEPMASS=245.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 41.0154 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC18_MSMS_200_400:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348301 SCANS=26762 64.632797 51.0 67.291397 52.0 91.231003 142.0 91.236 57.0 96.155899 57.0 143.050201 177.0 145.029602 804.0 146.034103 46.0 158.037506 95.0 158.929703 42.0 173.024307 88.0 173.111298 45.0 185.060699 999.0 186.064606 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348302 PEPMASS=239.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 47.095 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pools_4_01_14329:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348302 SCANS=26763 94.713699 87.0 97.064301 62.0 99.081802 64.0 101.062698 65.0 102.956497 49.0 105.017197 65.0 110.817703 58.0 111.083603 86.0 115.753197 34.0 122.040703 76.0 125.455902 30.0 127.075104 83.0 133.048004 40.0 134.046295 104.0 134.500397 31.0 137.099304 56.0 147.890594 83.0 148.041107 62.0 149.048203 61.0 150.053207 105.0 153.130096 84.0 154.066406 102.0 155.072098 62.0 161.102798 50.0 162.020996 50.0 162.897003 73.0 167.107803 74.0 167.142303 99.0 168.1129 76.0 171.067795 59.0 173.996994 163.0 176.034302 79.0 177.388702 34.0 179.138306 65.0 180.1129 61.0 181.059998 64.0 182.060593 55.0 188.0634 70.0 192.029205 108.0 194.093704 73.0 195.138702 999.0 196.082199 65.0 196.692902 55.0 197.153503 233.0 198.066406 44.0 207.040497 82.0 239.018707 79.0 239.079895 50.0 239.128906 86.0 239.5215 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348303 PEPMASS=249.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 139.1207 Da; putative annotation: N/A; putative formula: C6H13N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048292blank_2Lneg_P2d2_01_14346:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348303 SCANS=26764 45.4109 15.0 64.019203 108.0 68.959297 15.0 87.643799 15.0 88.949203 15.0 89.730499 15.0 99.922699 40.0 106.199898 15.0 108.547501 30.0 110.024498 103.0 112.986 349.0 113.159203 25.0 113.329002 22.0 113.990097 213.0 114.599403 18.0 126.906097 63.0 129.913406 15.0 136.653397 45.0 144.051605 40.0 166.097305 78.0 167.622192 30.0 189.089401 105.0 189.128204 58.0 191.104904 83.0 205.159195 999.0 205.296402 27.0 205.851395 20.0 206.057098 75.0 206.161407 42.0 206.843796 27.0 207.003601 30.0 207.169098 35.0 230.010803 120.0 248.732407 15.0 248.940201 100.0 249.107605 27.0 249.147598 607.0 249.182495 15.0 249.305099 35.0 249.4319 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348304 PEPMASS=522.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 324.1181 Da; putative annotation: N/A; putative formula: C22H17N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348304 SCANS=26765 81.035103 20.0 82.030296 269.0 82.035004 18.0 82.954597 12.0 83.050598 12.0 84.045998 21.0 85.029999 40.0 92.0513 59.0 94.030602 79.0 98.025597 11.0 107.039101 12.0 108.0467 788.0 109.031097 16.0 110.0261 14.0 110.062599 47.0 112.041702 242.0 116.602097 10.0 122.4049 11.0 124.040802 74.0 126.0569 54.0 136.040405 999.0 146.082306 15.0 198.039398 192.0 198.112305 23.0 275.105804 14.0 277.123688 15.0 277.415314 12.0 365.150299 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348305 PEPMASS=655.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 296.0673 Da; putative annotation: N/A; putative formula: C14H4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348305 SCANS=26766 59.012402 34.0 72.9916 178.0 73.692802 21.0 78.957603 27.0 79.1465 28.0 86.990997 25.0 87.132004 28.0 91.799202 29.0 102.129303 25.0 109.028099 41.0 116.927101 38.0 121.464699 22.0 121.7202 24.0 133.028198 33.0 135.043793 382.0 136.046906 25.0 151.038605 43.0 161.023193 999.0 162.026001 53.0 165.018097 65.0 179.034393 156.0 181.050003 30.0 197.044403 200.0 295.061096 57.0 311.055695 26.0 323.157898 24.0 350.130493 25.0 448.729309 27.0 512.341675 30.0 524.046997 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348306 PEPMASS=392.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 237.9467 Da; putative annotation: N/A; putative formula: C3H2N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348306 SCANS=26767 50.0224 12.0 51.803299 12.0 56.98 14.0 57.975201 20.0 60.932999 12.0 63.199299 13.0 64.006302 34.0 65.014099 29.0 65.9981 999.0 67.945999 12.0 74.961601 46.0 79.0299 190.0 86.803101 11.0 94.936096 23.0 96.7705 13.0 97.0168 18.0 98.024597 35.0 102.956703 59.0 103.033203 16.0 106.996002 24.0 109.004097 16.0 110.012001 51.0 112.993698 14.0 123.998703 20.0 124.0616 12.0 125.035599 86.0 127.5466 11.0 140.022705 58.0 142.972702 46.0 144.998795 14.0 155.046097 154.0 155.999695 24.0 156.033005 16.0 171.022797 19.0 172.009903 44.0 176.042007 14.0 183.011993 52.0 199.536697 13.0 200.0056 14.0 201.012695 24.0 207.738403 38.0 207.750397 20.0 216.068497 13.0 237.416306 13.0 301.560486 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348307 PEPMASS=412.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Omeprazole (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348307 SCANS=26768 147.020905 17.0 173.474503 12.0 178.993393 272.0 194.016998 999.0 262.005188 84.0 344.110199 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348308 PEPMASS=278.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 66.972 Da; putative annotation: N/A; putative formula: CH-2N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348308 SCANS=26769 54.367199 24.0 55.629002 26.0 57.974998 94.0 61.9701 999.0 62.969601 68.0 63.962002 794.0 63.965801 124.0 64.961304 61.0 65.957901 116.0 66.545197 25.0 77.965302 401.0 78.9646 34.0 78.973198 169.0 79.961304 40.0 79.981003 157.0 93.0345 30.0 93.960503 107.0 116.561401 26.0 199.635803 29.0 234.643097 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348309 PEPMASS=657.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 478.3809 Da; putative annotation: N/A; putative formula: C33H50O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348309 SCANS=26770 57.034801 12.0 57.552299 12.0 59.014 999.0 61.029301 11.0 62.614201 14.0 71.014 443.0 72.837799 11.0 73.029701 28.0 83.014099 19.0 84.519798 11.0 85.0298 76.0 87.009003 14.0 87.578903 12.0 89.024696 496.0 95.014099 28.0 99.006599 38.0 101.024696 339.0 113.025101 209.0 119.0354 260.0 127.0019 63.0 131.035095 14.0 141.017395 417.0 143.035507 33.0 151.811493 12.0 153.017197 66.0 159.360596 12.0 161.046097 58.0 175.164597 11.0 179.056702 75.0 201.038895 44.0 217.149597 11.0 221.003204 13.0 243.048599 14.0 248.996094 11.0 260.993988 19.0 263.014801 14.0 264.076996 11.0 264.094299 12.0 275.779785 12.0 303.006409 16.0 309.175812 12.0 315.178101 11.0 331.934998 13.0 462.264313 12.0 538.454224 15.0 575.429016 55.0 625.503479 15.0 657.362793 68.0 657.435974 893.0 657.563171 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348310 PEPMASS=673.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 493.9742 Da; putative annotation: N/A; putative formula: C20H18N2OS6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348310 SCANS=26771 59.014 999.0 71.011497 23.0 71.014 354.0 72.993202 19.0 73.029701 30.0 83.014099 29.0 85.029602 58.0 87.009102 20.0 89.024696 466.0 95.014 23.0 99.006599 17.0 100.933899 88.0 101.024696 316.0 113.025101 175.0 116.9729 14.0 119.035301 218.0 127.001602 143.0 130.944504 53.0 138.067093 14.0 141.0103 21.0 141.017303 383.0 143.0354 31.0 149.045502 18.0 161.046204 38.0 179.056702 74.0 180.078094 23.0 181.009903 22.0 209.005203 23.0 209.191498 47.0 223.020401 61.0 225.222198 20.0 226.2173 25.0 227.201996 58.0 239.238205 28.0 248.997192 27.0 252.233994 229.0 263.013489 55.0 268.229095 49.0 291.007996 20.0 305.023987 50.0 331.001312 24.0 345.016113 44.0 462.469513 83.0 478.465393 69.0 492.481506 22.0 508.475586 37.0 510.490509 640.0 511.492188 51.0 641.537415 43.0 672.54303 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348311 PEPMASS=345.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 116.9486 Da; putative annotation: N/A; putative formula: CH-1N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348311 SCANS=26772 59.012199 18.0 78.957497 754.0 78.971199 13.0 87.923698 21.0 89.022797 999.0 89.039497 19.0 96.968002 350.0 103.918404 62.0 104.926498 15.0 106.942001 15.0 115.9552 13.0 116.070099 11.0 123.944397 13.0 124.0056 135.0 125.000198 10.0 128.009293 10.0 128.033493 24.0 135.029297 97.0 138.978607 26.0 143.949707 67.0 146.044907 17.0 150.978394 36.0 166.016296 15.0 171.076004 24.0 171.999603 120.0 173.964401 12.0 192.989899 16.0 199.036407 27.0 211.000198 65.0 214.047104 12.0 214.928101 20.0 227.934799 21.0 242.0784 116.0 244.937805 26.0 245.077103 10.0 255.929504 288.0 345.963013 27.0 346.055603 23.0 346.122803 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348312 PEPMASS=419.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 190.0043 Da; putative annotation: N/A; putative formula: C7H3N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348312 SCANS=26773 78.957603 396.0 96.968201 276.0 111.018402 27.0 138.978806 22.0 150.979095 33.0 192.989594 19.0 211.000504 138.0 280.0224 89.0 323.02829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348313 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 176.097 Da; putative annotation: N/A; putative formula: C8H17O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348313 SCANS=26774 56.3116 78.0 57.033501 101.0 59.012798 472.0 69.033699 81.0 71.012802 448.0 72.992104 204.0 73.028503 182.0 74.472801 116.0 75.007797 512.0 79.956497 93.0 80.964203 125.0 83.012901 84.0 85.028503 999.0 87.007797 438.0 89.0233 82.0 91.9422 76.0 95.012901 178.0 98.023697 91.0 99.007797 259.0 99.044098 83.0 101.023499 108.0 102.947701 219.0 103.002602 83.0 103.919296 102.0 110.024002 73.0 111.007797 93.0 113.023499 975.0 118.942802 106.0 124.039597 110.0 129.018402 75.0 138.055496 82.0 146.938004 414.0 154.0504 79.0 159.045807 73.0 174.878006 144.0 175.024902 88.0 176.107803 126.0 177.076599 235.0 190.928406 81.0 202.087097 136.0 210.811493 121.0 263.104095 92.0 265.120789 75.0 275.86499 74.0 303.510986 75.0 341.182709 79.0 350.087006 81.0 351.072388 86.0 351.086212 73.0 351.122009 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348314 PEPMASS=435.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348314 SCANS=26775 86.024902 12.0 134.036102 335.0 149.059601 999.0 158.035995 133.0 173.059799 590.0 202.026199 47.0 217.050095 594.0 367.118195 62.0 435.142303 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348315 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348315 SCANS=26776 55.017399 27.0 55.988201 15.0 59.012402 35.0 69.062798 115.0 69.066803 24.0 78.705498 15.0 83.012604 65.0 96.778 53.0 104.719704 15.0 109.028 18.0 159.043793 156.0 171.079102 20.0 173.059097 32.0 181.064301 36.0 183.0439 127.0 185.059204 61.0 185.455704 14.0 195.044296 41.0 196.051102 22.0 197.059296 47.0 199.0755 94.0 209.059906 68.0 211.039093 87.0 212.047104 93.0 213.055298 83.0 225.054596 53.0 226.062607 32.0 227.070206 163.0 237.054596 29.0 239.071198 22.0 253.052505 24.0 255.065903 999.0 260.002991 16.0 299.055603 314.0 299.091888 140.0 299.1492 28.0 299.257812 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348316 PEPMASS=765.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 130.0314 Da; putative annotation: N/A; putative formula: C3H6N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A12_GA12_01_8313:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348316 SCANS=26777 111.006104 13.0 121.999001 12.0 123.006401 36.0 124.0168 42.0 125.022697 284.0 135.042801 14.0 139.000107 49.0 140.008606 12.0 141.016693 37.0 147.044205 107.0 151.003403 97.0 161.020905 26.0 165.019501 17.0 166.995193 50.0 168.005203 72.0 169.013 999.0 170.020294 14.0 177.0215 14.0 179.032303 51.0 191.034698 32.0 193.008408 22.0 207.029602 15.0 221.012894 20.0 243.062698 11.0 251.048203 10.0 287.054993 15.0 295.039001 17.0 399.120087 14.0 425.084595 76.0 443.097809 387.0 444.097595 19.0 551.111877 42.0 595.109497 315.0 596.114014 38.0 613.117188 50.0 765.132812 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348317 PEPMASS=685.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 510.1493 Da; putative annotation: N/A; putative formula: C23H30N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348317 SCANS=26778 59.012299 20.0 59.012699 19.0 75.006798 19.0 75.007401 31.0 75.008003 31.0 75.008598 20.0 85.027199 27.0 85.028 39.0 85.028702 33.0 85.029404 20.0 95.012199 23.0 95.0131 21.0 99.006302 22.0 99.007202 34.0 99.008102 32.0 99.009102 20.0 103.0019 22.0 103.002899 22.0 113.019501 35.0 113.020699 113.0 113.021797 209.0 113.022903 297.0 113.024101 258.0 113.0252 157.0 113.026398 62.0 117.017899 24.0 117.019096 20.0 165.042297 18.0 166.046402 38.0 166.048401 65.0 166.0504 79.0 166.052505 58.0 166.054504 32.0 175.017593 19.0 175.019806 52.0 175.022003 88.0 175.0242 107.0 175.026398 79.0 175.028595 45.0 342.049011 21.0 342.054993 24.0 342.061005 70.0 342.066986 254.0 342.072998 575.0 342.07901 922.0 342.084991 999.0 342.091003 676.0 342.096985 350.0 342.102997 102.0 342.109009 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348318 PEPMASS=403.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 62.5511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000794:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348318 SCANS=26779 59.012402 247.0 60.015701 11.0 61.9869 79.0 71.012299 60.0 72.015602 10.0 87.007401 14.0 89.022903 191.0 90.026299 30.0 91.027199 39.0 101.023003 61.0 102.026299 13.0 103.027199 18.0 113.022797 48.0 114.026703 12.0 115.027298 14.0 119.0336 87.0 120.037003 15.0 121.028 68.0 121.037903 27.0 123.043701 50.0 131.0336 20.0 143.033997 37.0 144.037201 12.0 145.0383 13.0 161.044907 49.0 162.047607 15.0 163.048996 28.0 179.055695 184.0 180.058701 74.0 181.059494 139.0 279.231995 45.0 281.247986 30.0 282.252686 10.0 299.201202 13.0 341.108307 156.0 342.111298 106.0 343.112915 999.0 344.115601 80.0 359.258911 12.0 403.193909 12.0 403.245605 30.0 403.3237 26.0 403.356812 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348319 PEPMASS=398.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 200.1292 Da; putative annotation: N/A; putative formula: C8H16N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348319 SCANS=26780 73.029701 19.0 80.051201 14.0 81.035004 63.0 82.030296 411.0 82.038399 25.0 82.954697 16.0 83.027603 11.0 83.033699 106.0 84.009697 17.0 84.046097 46.0 85.029999 58.0 85.049301 12.0 86.033501 17.0 92.0513 47.0 93.054604 25.0 94.030701 142.0 95.014503 17.0 95.033997 50.0 98.061897 21.0 107.038902 38.0 108.046799 999.0 109.018501 12.0 109.030899 21.0 109.043999 23.0 109.050102 476.0 110.025902 34.0 110.033997 14.0 110.062401 43.0 111.029404 11.0 111.046501 17.0 111.065804 17.0 112.041702 298.0 112.048698 10.0 113.045097 111.0 122.025497 10.0 124.040901 79.0 125.044502 37.0 126.056602 53.0 127.060204 27.0 134.024796 12.0 135.028595 11.0 136.040405 992.0 137.0439 594.0 137.097107 95.0 138.100494 41.0 181.085007 22.0 198.039505 129.0 198.112198 347.0 199.042892 115.0 199.115601 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348320 PEPMASS=427.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 162.0374 Da; putative annotation: N/A; putative formula: C5H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348320 SCANS=26781 71.013397 17.0 101.0242 11.0 117.034599 17.0 119.050301 32.0 135.044998 22.0 145.029602 508.0 161.024399 104.0 163.0401 92.0 179.035095 57.0 181.050598 11.0 206.057495 26.0 220.037704 177.0 221.045303 20.0 221.082001 18.0 235.061203 250.0 250.047699 45.0 251.056198 46.0 265.071808 999.0 281.066986 73.0 341.088593 42.0 427.119507 336.0 427.161285 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348321 PEPMASS=576.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 401.1498 Da; putative annotation: N/A; putative formula: C23H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348321 SCANS=26782 53.5783 60.0 65.1297 61.0 71.014 59.0 75.009102 108.0 75.444 64.0 82.981903 55.0 84.676498 56.0 85.030098 476.0 86.033203 100.0 88.018501 55.0 95.014198 209.0 99.0093 170.0 103.004303 78.0 113.021103 80.0 113.0252 999.0 114.028503 139.0 114.830299 59.0 115.025398 55.0 131.758301 57.0 134.037994 103.0 169.536102 60.0 173.476898 102.0 175.025894 157.0 177.0569 125.0 207.2827 55.0 221.801498 56.0 308.151093 72.0 339.120697 134.0 340.12381 404.0 369.347412 63.0 387.252411 61.0 538.105713 80.0 540.105286 118.0 540.933289 60.0 576.179016 723.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348322 PEPMASS=1209.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1030.6276 Da; putative annotation: N/A; putative formula: C55H90N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348322 SCANS=26783 54.514301 30.0 56.426701 35.0 57.515301 32.0 59.013199 409.0 60.378601 32.0 63.287399 34.0 65.147598 36.0 66.844299 34.0 69.410797 31.0 71.013199 302.0 73.029099 58.0 78.378098 39.0 79.2575 40.0 80.354599 40.0 83.796997 34.0 85.029099 172.0 89.024101 238.0 91.889297 52.0 101.024498 265.0 113.024498 74.0 119.035004 131.0 121.189697 45.0 176.952499 41.0 179.057098 71.0 215.677002 40.0 220.963501 42.0 268.716095 51.0 352.479889 48.0 447.54541 42.0 509.293488 96.0 537.326477 114.0 574.213013 40.0 699.379578 999.0 854.007629 54.0 992.380188 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348323 PEPMASS=789.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.2489 Da; putative annotation: N/A; putative formula: C32H34N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348323 SCANS=26784 57.0336 32.0 59.013 123.0 71.0131 171.0 72.992401 105.0 73.028702 33.0 75.007896 58.0 84.021301 10.0 85.028999 401.0 87.0084 12.0 89.024101 81.0 92.080803 43.0 92.086899 20.0 95.013397 115.0 96.959702 46.0 99.0084 31.0 101.023903 11.0 103.003304 43.0 111.009399 10.0 113.024399 999.0 114.027603 33.0 115.003799 42.0 129.019196 18.0 130.066193 48.0 133.014496 57.0 157.014099 13.0 159.081497 46.0 174.056107 45.0 175.024704 179.0 187.006699 14.0 193.034805 75.0 278.671692 10.0 350.088593 514.0 351.091309 82.0 438.178009 151.0 439.178101 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348324 PEPMASS=675.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 500.3483 Da; putative annotation: N/A; putative formula: C28H40N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348324 SCANS=26785 53.3727 47.0 57.033001 53.0 59.012299 184.0 63.983002 41.0 71.012299 154.0 72.991402 71.0 75.007103 277.0 79.139297 43.0 83.023399 49.0 85.028099 435.0 87.007401 55.0 94.978996 44.0 95.012497 200.0 99.007301 219.0 112.984398 149.0 113.023201 999.0 115.002502 57.0 117.017799 68.0 117.039597 45.0 125.095901 67.0 129.017593 91.0 149.059494 525.0 175.023895 189.0 176.083603 123.0 187.096298 60.0 229.269501 50.0 241.885895 51.0 430.343903 71.0 433.384888 65.0 607.386414 554.0 629.373413 96.0 641.236511 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348325 PEPMASS=369.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 220.0594 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348325 SCANS=26786 55.017799 36.0 57.033501 39.0 58.005001 14.0 59.012798 848.0 71.012802 609.0 72.992104 18.0 73.028503 165.0 83.012802 75.0 85.028397 186.0 87.007698 41.0 89.023399 755.0 95.012901 29.0 97.028503 38.0 99.007797 108.0 101.023399 999.0 111.007797 10.0 113.023399 413.0 115.0392 11.0 119.033997 448.0 125.023399 52.0 129.018204 12.0 131.033997 51.0 143.034103 128.0 149.045197 27.0 159.029007 27.0 161.044693 139.0 179.055298 73.0 185.044907 86.0 191.056 14.0 207.086899 546.0 221.066605 11.0 245.066895 19.0 369.140015 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348326 PEPMASS=403.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 254.0788 Da; putative annotation: Massbank:PR307321 Arbutin; putative formula: C12H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run710:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348326 SCANS=26787 59.0131 300.0 66.273102 46.0 71.013298 434.0 73.029198 56.0 85.029198 64.0 89.0242 734.0 93.996201 50.0 97.029297 94.0 99.008499 136.0 101.024597 100.0 104.097397 43.0 108.0214 48.0 109.029602 133.0 113.0242 75.0 114.482803 44.0 115.040398 67.0 124.240601 48.0 125.024399 383.0 131.034805 133.0 134.296005 50.0 149.045593 173.0 160.503098 50.0 191.056793 93.0 207.489304 52.0 223.242294 66.0 233.066498 309.0 293.087708 999.0 299.600311 52.0 318.944305 55.0 403.125214 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348327 PEPMASS=268.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 99.0319 Da; putative annotation: N/A; putative formula: C4H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348327 SCANS=26788 72.0448 21.0 82.029503 55.0 83.013496 45.0 97.029198 23.0 98.024696 96.0 98.060898 13.0 100.040298 12.0 120.0821 11.0 122.061096 37.0 124.040398 16.0 125.047798 13.0 127.003601 68.0 140.071793 206.0 160.076996 13.0 162.092896 55.0 178.087296 108.0 206.081802 109.0 222.077103 999.0 224.092697 20.0 250.072098 666.0 268.082703 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348328 PEPMASS=831.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.3466 Da; putative annotation: N/A; putative formula: C27H52N6O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348328 SCANS=26789 57.9743 111.0 59.0126 275.0 63.5979 53.0 71.012604 324.0 77.518501 50.0 89.023201 334.0 96.998901 120.0 101.023102 268.0 113.023102 187.0 119.033699 177.0 154.878693 47.0 161.045197 62.0 192.269196 54.0 197.639297 50.0 382.905487 70.0 485.80249 57.0 623.342224 145.0 785.396973 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348329 PEPMASS=796.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 617.3594 Da; putative annotation: N/A; putative formula: C33H52N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348329 SCANS=26790 55.3396 80.0 59.0126 266.0 60.6717 79.0 71.012604 317.0 89.023399 548.0 101.023399 345.0 103.039001 124.0 113.0233 218.0 115.654404 89.0 119.034103 362.0 133.570404 70.0 143.034607 97.0 163.060501 142.0 173.794907 76.0 179.055496 105.0 205.071503 133.0 218.439194 94.0 470.624115 85.0 536.457214 80.0 750.40387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348330 PEPMASS=567.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 387.9787 Da; putative annotation: N/A; putative formula: C12H20O2S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:8189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348330 SCANS=26791 50.450199 37.0 54.143398 37.0 55.036701 42.0 57.590302 43.0 59.013199 413.0 60.500999 42.0 61.746201 40.0 63.5093 48.0 66.149399 45.0 66.826599 38.0 71.013298 330.0 75.711197 38.0 85.029099 83.0 89.024002 999.0 101.0242 244.0 106.409599 43.0 107.759598 45.0 113.0243 399.0 119.035004 225.0 125.024399 101.0 133.486496 43.0 148.560303 53.0 151.003403 132.0 161.045593 89.0 164.297806 44.0 164.458405 47.0 167.221893 46.0 169.014404 98.0 178.998596 130.0 179.055893 185.0 264.994812 56.0 300.02771 84.0 301.0354 668.0 302.038696 151.0 311.092987 50.0 323.017303 202.0 325.352203 53.0 326.115997 104.0 341.139191 401.0 342.143311 54.0 346.479309 57.0 470.9505 55.0 499.048309 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348331 PEPMASS=394.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl (delta mass: 56.0329 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095842:Prestation-Frendo-MS-12-Neg_01_5826:scan:11210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348331 SCANS=26792 102.972702 274.0 112.985199 999.0 116.929703 263.0 206.9142 505.0 257.291107 192.0 298.906189 263.0 302.903687 999.0 303.504211 154.0 303.900909 110.0 306.822113 192.0 338.874908 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348332 PEPMASS=687.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 346.4566 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348332 SCANS=26793 71.013 14.0 73.028603 24.0 89.021896 39.0 97.028198 22.0 101.022102 119.0 119.032898 20.0 143.033997 125.0 161.042892 999.0 179.055206 399.0 263.077209 81.0 341.110107 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348333 PEPMASS=737.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 562.1802 Da; putative annotation: N/A; putative formula: C32H22N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348333 SCANS=26794 51.970402 13.0 57.033901 20.0 59.013 149.0 71.013 119.0 72.992599 27.0 75.008102 134.0 85.028999 426.0 85.033798 20.0 87.008202 56.0 89.024101 18.0 95.013603 165.0 96.960098 22.0 97.662697 17.0 99.008598 136.0 103.003601 33.0 105.210602 13.0 112.0168 24.0 113.0243 999.0 113.031898 36.0 114.027802 22.0 115.0037 55.0 117.0196 80.0 119.050697 28.0 121.029404 215.0 121.066399 78.0 129.019699 35.0 132.088501 14.0 134.342896 19.0 135.045593 20.0 139.001907 57.0 166.419006 15.0 166.997101 30.0 170.928894 16.0 175.024994 194.0 201.023605 61.0 214.994095 17.0 239.002197 25.0 241.087006 232.0 263.070404 57.0 297.09729 131.0 318.137604 139.0 319.138489 27.0 320.154694 123.0 380.55899 16.0 417.120514 147.0 418.126801 22.0 439.100891 582.0 439.161804 20.0 440.105713 36.0 539.595276 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348334 PEPMASS=825.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 646.3126 Da; putative annotation: N/A; putative formula: C43H50O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348334 SCANS=26795 59.012699 999.0 62.571701 130.0 65.358299 143.0 67.599403 130.0 71.012703 522.0 75.556198 123.0 85.028297 155.0 87.628601 131.0 89.0233 983.0 90.652 120.0 91.488899 131.0 92.066399 133.0 101.0233 731.0 113.023201 388.0 117.347504 150.0 119.033699 374.0 125.096001 135.0 161.044693 184.0 221.589401 133.0 303.508698 190.0 344.256989 135.0 463.5177 134.0 480.161804 159.0 491.464813 134.0 583.129578 141.0 789.390503 745.0 825.368774 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348335 PEPMASS=325.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.9104 Da; putative annotation: N/A; putative formula: H-2N3OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348335 SCANS=26796 57.034401 20.0 59.013699 162.0 71.013802 61.0 72.993103 21.0 73.029503 13.0 75.008598 103.0 85.029404 339.0 87.008598 50.0 89.024399 44.0 95.013802 112.0 99.008698 158.0 103.0037 72.0 107.037498 15.0 111.008797 14.0 113.024399 999.0 115.003799 41.0 117.019302 95.0 129.019302 69.0 150.056 588.0 157.014099 28.0 175.024704 166.0 326.088196 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348336 PEPMASS=465.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 286.0265 Da; putative annotation: N/A; putative formula: C18H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348336 SCANS=26797 59.013199 999.0 71.013397 52.0 89.0242 136.0 101.024399 51.0 109.029602 29.0 113.024597 38.0 119.034897 82.0 125.024498 16.0 137.0242 12.0 139.039597 22.0 143.035004 13.0 161.045593 30.0 167.107407 11.0 177.019104 103.0 179.056 93.0 189.019104 17.0 217.014496 11.0 219.029907 34.0 243.029694 16.0 245.045303 77.0 283.024292 51.0 285.040802 26.0 287.055511 21.0 297.040192 40.0 325.035706 55.0 327.050598 12.0 355.045105 19.0 405.213013 240.0 423.072815 104.0 447.071899 21.0 449.201691 12.0 465.082703 447.0 465.233398 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348337 PEPMASS=517.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl hexopyranoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348337 SCANS=26798 52.9725 12.0 56.552299 14.0 59.0126 14.0 62.5858 14.0 71.012398 29.0 88.207397 15.0 89.023102 56.0 103.918297 15.0 125.023102 214.0 145.598801 19.0 149.043701 20.0 151.002502 60.0 153.018997 32.0 165.0186 35.0 175.001801 22.0 178.997696 139.0 199.075699 18.0 200.979996 51.0 201.055405 27.0 215.071106 33.0 232.386795 17.0 243.066193 112.0 259.061005 939.0 283.060608 140.0 287.056091 999.0 301.070892 101.0 309.039795 27.0 329.069305 24.0 399.882599 19.0 421.115387 74.0 449.110199 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348338 PEPMASS=463.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 284.126 Da; putative annotation: N/A; putative formula: C14H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348338 SCANS=26799 55.018799 55.0 57.0345 26.0 59.013901 577.0 59.016899 29.0 68.992699 19.0 68.995796 153.0 69.0345 17.0 71.009903 24.0 71.013901 515.0 73.029503 150.0 75.008598 17.0 79.055298 31.0 82.476303 16.0 83.013802 58.0 85.029503 143.0 87.045097 38.0 89.024597 233.0 90.943001 16.0 91.460098 82.0 95.013496 19.0 99.008698 39.0 99.925903 25.0 101.024498 283.0 112.985802 66.0 113.0177 17.0 113.0242 88.0 119.035202 87.0 120.058403 22.0 121.050598 231.0 133.029297 26.0 135.081299 93.0 137.024704 17.0 137.971497 16.0 143.035095 28.0 148.032898 18.0 149.117798 20.0 151.003204 34.0 153.0923 999.0 153.105103 31.0 161.024597 17.0 161.045502 165.0 167.107605 80.0 179.056503 51.0 179.071594 49.0 195.1026 75.0 197.082703 46.0 283.103699 251.0 301.035889 67.0 331.176788 24.0 463.179504 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348339 PEPMASS=487.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epicatechin gallate (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:7871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348339 SCANS=26800 54.684299 13.0 54.7617 11.0 65.447098 12.0 66.742401 12.0 71.0131 18.0 77.219704 12.0 80.840202 12.0 91.914597 45.0 96.698097 14.0 106.937302 14.0 109.029404 22.0 112.985603 43.0 113.588997 12.0 123.008698 23.0 124.016403 23.0 125.0243 257.0 126.027802 16.0 136.880402 12.0 137.024307 48.0 138.491501 13.0 145.029297 24.0 151.039902 17.0 160.354507 14.0 166.998596 23.0 168.0065 27.0 169.007996 17.0 169.014008 999.0 170.017303 67.0 179.034302 14.0 193.014099 43.0 223.258896 14.0 235.209106 18.0 239.2603 16.0 245.081802 44.0 253.138702 15.0 253.643997 15.0 274.973511 15.0 275.019012 26.0 289.071503 182.0 290.07489 26.0 300.998901 57.0 316.144104 15.0 321.059998 14.0 441.082611 50.0 442.655487 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348340 PEPMASS=774.612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 595.5556 Da; putative annotation: N/A; putative formula: C38H69N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:11832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348340 SCANS=26801 59.012501 817.0 62.352299 47.0 71.012497 450.0 72.9916 50.0 78.957703 226.0 85.028198 91.0 89.0233 288.0 96.7752 89.0 96.7817 191.0 101.023201 267.0 104.643898 48.0 113.023201 190.0 119.033401 220.0 179.055496 97.0 183.138107 63.0 210.665207 50.0 225.451904 53.0 228.915802 70.0 265.253906 53.0 268.591187 60.0 283.262909 68.0 308.296387 172.0 372.729187 54.0 566.552429 693.0 671.288025 54.0 728.604126 999.0 744.61377 74.0 745.98407 67.0 748.578003 58.0 766.136414 56.0 774.5177 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348341 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methoxybenzoic acid (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348341 SCANS=26802 58.005001 92.0 81.033501 15.0 93.0336 18.0 98.0364 11.0 108.020699 57.0 109.028503 49.0 121.028503 18.0 122.0364 245.0 123.044197 30.0 124.015701 30.0 125.023598 53.0 126.031502 76.0 136.015701 42.0 137.023804 83.0 137.059906 999.0 138.031296 14.0 151.0392 100.0 154.026398 78.0 161.024002 18.0 162.031494 105.0 163.039505 34.0 165.054901 27.0 177.0186 12.0 177.055405 53.0 181.049805 29.0 191.034103 14.0 193.049698 38.0 195.065796 980.0 221.045303 95.0 222.214005 20.0 223.026596 11.0 239.056 618.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348342 PEPMASS=629.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of kaempferol-7-O-hexosyl(1-2)deoxyhexoside (delta mass: 33.9296 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC1_neg:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348342 SCANS=26803 145.030899 33.0 227.035507 15.0 255.030899 36.0 256.035889 19.0 284.032593 386.0 285.039398 253.0 286.041199 31.0 593.13031 999.0 594.133911 284.0 594.256104 10.0 595.134583 60.0 596.134521 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348343 PEPMASS=822.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 624.3066 Da; putative annotation: N/A; putative formula: C36H52N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348343 SCANS=26804 81.035202 60.0 82.030403 345.0 84.046097 51.0 85.030197 58.0 92.051498 55.0 94.030701 142.0 95.015099 13.0 107.038803 41.0 108.046799 909.0 109.018501 14.0 109.031097 12.0 110.026299 38.0 110.062599 48.0 112.041801 248.0 124.040703 78.0 126.056702 58.0 134.025208 13.0 136.040497 999.0 140.940399 10.0 198.039398 190.0 320.130707 12.0 455.678711 10.0 776.21521 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348344 PEPMASS=1208.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 520.3355 Da; putative annotation: N/A; putative formula: C27H53O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348344 SCANS=26805 54.522202 16.0 63.181 18.0 78.958801 37.0 110.723503 13.0 130.556107 14.0 133.086105 14.0 134.181793 16.0 139.3004 14.0 145.515793 17.0 152.995895 53.0 196.038193 22.0 253.217194 999.0 254.220596 150.0 255.2332 223.0 281.249207 56.0 309.52179 16.0 452.28009 23.0 481.257507 43.0 561.099182 16.0 687.471313 25.0 688.490601 199.0 1007.758484 17.0 1182.229492 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348345 PEPMASS=831.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.4134 Da; putative annotation: N/A; putative formula: C36H56N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348345 SCANS=26806 59.013901 999.0 59.555099 48.0 71.013901 549.0 78.9589 53.0 81.520203 42.0 85.029701 44.0 89.024399 741.0 95.014397 56.0 101.024498 626.0 113.024902 327.0 119.035202 414.0 179.056396 64.0 186.750107 48.0 187.416794 40.0 205.1604 41.0 221.118393 365.0 253.217499 109.0 274.722992 38.0 277.181885 153.0 281.248688 352.0 282.250793 144.0 285.728607 43.0 291.159698 65.0 309.317596 274.0 310.321808 103.0 333.173004 95.0 355.322998 131.0 410.363495 756.0 411.368011 485.0 495.277191 119.0 551.335876 144.0 585.306213 62.0 669.586426 100.0 803.474915 254.0 831.646484 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348346 PEPMASS=701.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 551.9937 Da; putative annotation: N/A; putative formula: C24H4N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C2_Mango_Mango1:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348346 SCANS=26807 59.013302 734.0 70.319901 54.0 70.861099 61.0 70.968201 56.0 71.013199 760.0 74.112503 56.0 81.034302 101.0 85.028801 117.0 89.024399 999.0 91.926399 74.0 97.029404 106.0 99.008301 126.0 101.0243 251.0 101.614403 64.0 105.587402 64.0 112.541702 65.0 113.024597 150.0 115.039902 79.0 116.283501 68.0 125.024002 615.0 131.035095 109.0 149.0466 97.0 153.019806 70.0 182.023499 89.0 191.055801 96.0 197.046997 159.0 209.081497 119.0 223.018906 347.0 223.059998 379.0 233.066406 532.0 238.425705 77.0 239.055496 68.0 241.009705 69.0 241.1091 287.0 283.146698 77.0 293.088989 840.0 477.161804 105.0 513.135681 98.0 673.553223 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348347 PEPMASS=473.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 324.1212 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096895_n:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348347 SCANS=26808 53.808399 29.0 55.7061 49.0 57.0331 111.0 57.1478 31.0 59.012402 396.0 59.117199 33.0 60.180401 38.0 70.505501 34.0 71.012398 253.0 72.9916 57.0 75.007301 46.0 75.534302 34.0 81.033203 50.0 83.048798 48.0 85.028099 81.0 87.007301 63.0 89.023003 315.0 96.832703 39.0 97.028297 71.0 99.007202 57.0 99.0438 189.0 99.080002 64.0 101.023201 127.0 109.063499 52.0 111.007896 54.0 111.043701 55.0 113.023102 118.0 113.059998 67.0 113.726799 39.0 125.0233 171.0 125.060204 77.0 131.033905 97.0 133.065506 45.0 135.250595 39.0 145.085907 999.0 149.0448 68.0 153.054596 45.0 167.034103 230.0 171.065598 46.0 172.198105 44.0 191.035095 63.0 293.089691 73.0 305.160004 102.0 313.146393 110.0 387.640411 63.0 400.246002 43.0 409.89801 47.0 443.9664 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348348 PEPMASS=403.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 254.0582 Da; putative annotation: N/A; putative formula: C8H18N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:7110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348348 SCANS=26809 57.583698 119.0 59.012699 999.0 61.9874 382.0 71.012703 645.0 74.023804 281.0 78.501602 140.0 85.028503 200.0 88.039703 508.0 89.023399 814.0 101.023201 252.0 119.497498 136.0 128.034393 382.0 130.086502 403.0 149.044403 124.0 161.044098 191.0 182.080505 128.0 183.081299 181.0 206.125397 147.0 221.470505 162.0 222.8797 125.0 268.204102 189.0 329.151703 168.0 358.197113 150.0 359.158905 137.0 372.212799 818.0 373.217896 638.0 403.149994 377.0 403.233612 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348349 PEPMASS=846.667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 667.6114 Da; putative annotation: N/A; putative formula: C41H81NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348349 SCANS=26810 59.012501 68.0 61.987 15.0 71.012497 51.0 89.023201 156.0 101.0233 73.0 113.023399 36.0 119.033997 71.0 131.034195 12.0 143.034195 29.0 149.0448 11.0 161.044907 36.0 179.055405 114.0 620.597595 93.0 638.6073 14.0 800.661621 999.0 846.643982 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348350 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 228.0396 Da; putative annotation: N/A; putative formula: C9H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348350 SCANS=26811 51.111599 34.0 53.319698 30.0 55.3773 37.0 59.0126 999.0 71.012604 431.0 71.437202 33.0 74.860397 42.0 76.6782 37.0 83.012604 46.0 85.028297 86.0 89.023102 431.0 90.970001 135.0 95.012703 47.0 101.023201 294.0 103.3629 33.0 113.023102 195.0 117.263199 32.0 118.964996 596.0 119.033699 221.0 122.088501 34.0 124.326698 34.0 124.408501 31.0 127.205597 33.0 132.256104 34.0 142.964798 56.0 146.959793 157.0 156.980698 99.0 161.080795 38.0 168.980606 66.0 170.996399 65.0 177.986893 40.0 184.975601 49.0 197.011703 38.0 198.992401 41.0 199.027496 59.0 212.970596 64.0 217.039001 58.0 221.630096 46.0 245.033203 119.0 256.405487 47.0 259.049194 49.0 266.01239 35.0 271.049408 81.0 272.144897 40.0 287.431885 39.0 307.66861 46.0 323.133789 926.0 325.976715 36.0 361.080597 162.0 407.085297 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348351 PEPMASS=510.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 335.1002 Da; putative annotation: N/A; putative formula: C16H17NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348351 SCANS=26812 56.065498 32.0 57.916401 46.0 59.013401 139.0 66.426804 37.0 70.7463 36.0 71.013603 57.0 72.316002 37.0 75.0084 59.0 85.029297 191.0 87.008904 44.0 92.062302 41.0 95.013901 61.0 99.008797 94.0 103.003502 69.0 113.0243 852.0 129.018799 50.0 131.055496 43.0 138.809601 38.0 139.039902 302.0 162.305893 37.0 175.024597 151.0 194.045807 125.0 310.945404 51.0 315.072388 999.0 315.108612 57.0 440.765411 41.0 442.979889 51.0 493.7771 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348352 PEPMASS=475.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846) (delta mass: 119.9486 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:4084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348352 SCANS=26813 64.173698 78.0 71.030998 71.0 79.207298 83.0 85.028297 621.0 96.959198 374.0 104.745697 79.0 117.856102 81.0 124.4729 82.0 142.150208 98.0 147.029007 205.0 151.733505 90.0 155.422806 79.0 168.6548 94.0 191.018799 915.0 192.720596 94.0 198.132904 79.0 204.520996 93.0 209.029602 999.0 216.252396 105.0 269.804688 84.0 278.064697 90.0 355.066711 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348353 PEPMASS=383.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl (delta mass: 44.309 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:3141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348353 SCANS=26814 247.012207 56.0 259.445709 24.0 268.472992 26.0 288.828613 36.0 304.359802 21.0 311.211914 152.0 314.682098 90.0 315.208588 350.0 321.059601 22.0 325.314911 30.0 337.21521 334.0 338.869507 114.0 339.415192 14.0 344.712891 10.0 347.210602 999.0 363.155609 17.0 382.964386 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348354 PEPMASS=588.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 3',5'-cyclic monophosphate (delta mass: 244.0704 Da; putative annotation: N/A; putative formula: C10H16N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m17:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348354 SCANS=26815 59.820202 20.0 60.307301 17.0 70.618301 84.0 73.0952 18.0 77.496696 17.0 78.950203 32.0 78.954803 766.0 79.953201 41.0 82.025703 19.0 88.037697 21.0 96.959 127.0 96.968597 279.0 98.165199 18.0 107.0355 21.0 108.019402 38.0 110.984596 18.0 111.018898 108.0 113.034698 20.0 121.220001 18.0 123.697197 16.0 124.006401 164.0 128.034103 80.0 130.061401 25.0 132.855392 18.0 133.014694 535.0 134.046494 101.0 143.046005 18.0 150.041397 999.0 151.044601 34.0 186.169601 18.0 192.990097 37.0 211.001602 160.0 273.037903 22.0 334.5466 18.0 344.040009 144.0 587.125671 106.0 588.111694 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348355 PEPMASS=275.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-kynurenine CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_58NEG:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348355 SCANS=26816 50.181198 17.0 51.157902 16.0 55.667999 16.0 57.755699 16.0 66.866997 15.0 72.009102 32.0 73.245201 13.0 73.471497 15.0 82.671097 15.0 87.619598 15.0 98.316597 14.0 99.491898 16.0 102.503998 17.0 116.051102 20.0 116.483101 17.0 118.066597 140.0 128.050995 287.0 129.568695 13.0 131.038101 134.0 134.658401 19.0 144.046005 940.0 146.0616 597.0 172.041107 61.0 172.998901 15.0 190.051697 999.0 207.078201 55.0 258.039703 153.0 264.990112 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348356 PEPMASS=609.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 146.036 Da; putative annotation: N/A; putative formula: C3H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:10210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348356 SCANS=26817 62.105999 35.0 67.009399 31.0 68.504898 35.0 76.755402 37.0 81.297798 33.0 90.544502 42.0 91.912598 59.0 130.335999 40.0 133.220093 38.0 151.003601 88.0 156.862198 36.0 163.0047 48.0 169.014694 136.0 176.9953 36.0 179.462906 37.0 182.438004 37.0 227.518997 38.0 235.074799 40.0 255.029099 48.0 271.024994 79.0 300.027496 999.0 301.03479 480.0 302.039001 85.0 327.219513 81.0 441.94281 43.0 453.816711 41.0 457.483398 45.0 463.087189 198.0 464.09201 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348357 PEPMASS=395.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 197.1054 Da; putative annotation: N/A; putative formula: C10H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348357 SCANS=26818 77.632797 12.0 78.094704 11.0 79.582497 11.0 80.051201 11.0 80.695 11.0 81.035103 71.0 82.030296 318.0 82.954697 25.0 84.951698 18.0 85.0298 61.0 90.234596 13.0 92.0513 79.0 94.030602 87.0 107.039001 16.0 108.0467 799.0 110.026497 15.0 110.062599 55.0 110.976303 15.0 112.041801 296.0 112.474899 15.0 119.139503 12.0 120.765602 13.0 124.041 69.0 126.056702 81.0 136.040405 999.0 198.039001 141.0 251.056503 17.0 267.129211 13.0 274.477997 14.0 282.601013 13.0 333.378296 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348358 PEPMASS=362.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 157.9869 Da; putative annotation: N/A; putative formula: C6H8O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348358 SCANS=26819 59.012299 15.0 78.957603 70.0 116.970703 97.0 117.069603 20.0 130.064407 34.0 155.105698 20.0 156.109299 18.0 160.074905 125.0 186.055099 11.0 187.985794 20.0 198.006805 26.0 198.9375 15.0 199.095001 21.0 200.099197 31.0 204.064499 118.0 211.985794 20.0 219.935104 16.0 256.027893 31.0 258.959198 18.0 260.022003 23.0 274.037811 105.0 276.053589 28.0 288.017303 46.0 302.032501 999.0 303.0354 36.0 362.052002 69.0 362.126892 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348359 PEPMASS=881.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 702.3834 Da; putative annotation: N/A; putative formula: C49H46N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348359 SCANS=26820 50.234299 79.0 59.010101 171.0 59.012798 999.0 65.735397 91.0 71.0131 536.0 83.014099 144.0 84.110001 94.0 85.028801 256.0 89.023697 752.0 101.024101 669.0 103.0905 115.0 113.0243 290.0 119.034798 271.0 138.023605 126.0 161.044998 142.0 167.651901 126.0 179.055893 175.0 218.473907 113.0 221.066498 327.0 237.424805 114.0 252.414398 138.0 828.17041 152.0 861.426819 365.0 865.77832 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348360 PEPMASS=140.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 30.0152 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_15_T10_NEG:scan:4800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348360 SCANS=26821 68.952599 65.0 68.953201 87.0 68.953697 82.0 68.9543 52.0 68.9972 72.0 68.997704 101.0 68.998299 95.0 68.998802 60.0 70.515999 79.0 70.516602 93.0 70.517097 74.0 78.445099 85.0 78.445801 104.0 78.446503 90.0 78.447098 51.0 78.917702 66.0 78.918404 107.0 78.919098 121.0 78.919701 96.0 78.920403 51.0 79.0056 72.0 79.006203 99.0 79.006897 94.0 79.007599 61.0 94.028099 77.0 94.0289 112.0 94.0298 110.0 94.030701 71.0 96.042603 92.0 96.043503 378.0 96.044403 713.0 96.045303 999.0 96.046097 829.0 96.046997 487.0 96.047897 176.0 107.914101 53.0 107.915199 85.0 107.916298 95.0 107.917297 75.0 110.023003 82.0 110.024101 122.0 110.0252 126.0 110.026299 93.0 110.027397 47.0 140.031906 90.0 140.033493 176.0 140.035004 232.0 140.036606 216.0 140.038193 142.0 140.039703 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348361 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 104.0686 Da; putative annotation: N/A; putative formula: C2H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_052_NEG_09Oct16_Lola-WCSH8005:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348361 SCANS=26822 83.115898 22.0 85.139503 25.0 87.050903 64.0 95.174797 20.0 97.126801 230.0 99.156601 46.0 101.140198 27.0 109.106102 21.0 111.144302 50.0 113.249001 70.0 115.2136 41.0 125.042702 17.0 129.227402 59.0 131.093506 52.0 137.076599 25.0 139.1091 48.0 141.064697 39.0 143.117706 34.0 145.134598 25.0 147.081497 23.0 153.230103 38.0 157.065308 149.0 159.124603 71.0 169.0952 26.0 179.165405 22.0 183.266998 24.0 185.069397 81.0 189.132202 28.0 199.229904 50.0 201.203705 78.0 211.292496 21.0 215.193604 78.0 225.181 21.0 227.093201 87.0 229.161804 272.0 231.259201 81.0 233.171494 15.0 241.371201 16.0 243.211502 30.0 245.203201 95.0 245.835495 17.0 247.134598 32.0 247.977295 24.0 251.233994 49.0 257.177612 19.0 259.23291 17.0 261.387512 26.0 269.1492 26.0 271.110504 999.0 271.990814 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348362 PEPMASS=784.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 609.317 Da; putative annotation: N/A; putative formula: C25H43N11O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348362 SCANS=26823 57.0336 40.0 59.010601 11.0 59.013 206.0 71.0131 207.0 72.992401 56.0 73.028801 15.0 75.008102 227.0 83.013 12.0 84.045097 20.0 85.028999 484.0 86.032204 11.0 87.008003 68.0 89.023804 55.0 92.083397 74.0 95.013496 135.0 96.959602 41.0 99.008598 126.0 100.741997 10.0 103.003403 85.0 103.327202 11.0 113.024399 999.0 113.8284 12.0 114.027496 39.0 115.003403 22.0 117.019096 80.0 129.019302 61.0 157.014206 38.0 159.081604 374.0 160.084595 20.0 175.024902 165.0 187.0065 21.0 193.035797 15.0 244.134506 99.0 262.145203 148.0 263.148285 20.0 289.491791 11.0 345.155701 423.0 346.158813 48.0 438.177002 992.0 439.180115 208.0 476.11969 12.0 626.469727 14.0 712.677795 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348363 PEPMASS=688.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 481.2443 Da; putative annotation: N/A; putative formula: C17H31N13O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:3085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348363 SCANS=26824 87.0093 102.0 93.035301 515.0 135.034698 11.0 135.045502 593.0 137.024399 999.0 143.061096 12.0 145.041199 12.0 159.055695 12.0 161.070999 68.0 162.074295 28.0 163.0392 40.0 179.033005 512.0 205.060501 137.0 206.063995 55.0 207.0289 181.0 207.067596 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348364 PEPMASS=726.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE (delta mass: 119.9507 Da; putative annotation: N/A; putative formula: C2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348364 SCANS=26825 55.886501 62.0 63.474899 69.0 69.769897 106.0 74.461998 61.0 78.958397 999.0 96.969101 241.0 111.019302 104.0 158.924606 621.0 176.935303 378.0 181.718399 63.0 272.956696 714.0 280.080811 58.0 282.038696 832.0 300.048798 111.0 305.018005 79.0 323.028687 66.0 362.004608 239.0 384.98291 890.0 402.996094 265.0 467.689606 63.0 606.074829 104.0 619.484192 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348365 PEPMASS=252.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 73.0833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348365 SCANS=26826 55.020802 82.0 57.042801 21.0 58.042301 64.0 59.0168 999.0 60.021801 375.0 61.0186 108.0 71.016197 465.0 72.018898 188.0 72.028099 23.0 73.031601 154.0 74.035599 155.0 75.010696 120.0 83.014 126.0 85.030098 624.0 86.032303 128.0 87.039597 77.0 88.7491 104.0 89.023102 235.0 90.027603 79.0 95.012901 296.0 96.017998 27.0 101.0243 389.0 102.028297 321.0 113.027901 397.0 114.026703 118.0 114.034698 59.0 159.028305 70.0 160.025299 105.0 161.035706 140.0 161.046005 105.0 162.0522 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348366 PEPMASS=335.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 156.0803 Da; putative annotation: N/A; putative formula: C9H8N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348366 SCANS=26827 54.576599 23.0 59.0084 28.0 59.014099 999.0 69.035202 24.0 71.014198 342.0 72.993301 21.0 73.0298 779.0 73.035004 40.0 74.247704 22.0 83.014099 102.0 85.029999 69.0 89.024803 324.0 96.9608 26.0 97.030296 31.0 101.024803 599.0 101.033096 39.0 101.281303 23.0 103.040497 53.0 113.024803 147.0 116.929199 100.0 119.035202 148.0 128.878601 51.0 129.866501 24.0 131.035599 353.0 143.035599 32.0 154.999298 35.0 155.071594 138.0 157.774506 22.0 161.046402 45.0 167.998306 22.0 173.083298 26.0 179.056702 28.0 195.161407 25.0 198.936493 21.0 203.074295 22.0 204.893204 27.0 210.0923 23.0 242.628296 22.0 286.897003 34.0 298.957306 36.0 334.962311 131.0 335.098907 256.0 335.136414 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348367 PEPMASS=607.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 266.1377 Da; putative annotation: N/A; putative formula: C12H18N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run156:scan:4728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348367 SCANS=26828 59.013199 62.0 71.013397 78.0 85.029198 52.0 89.0242 183.0 101.024399 79.0 107.037697 10.0 108.045799 18.0 113.024498 60.0 119.035103 96.0 143.034607 11.0 161.044693 16.0 179.056396 45.0 179.119095 106.0 204.113495 26.0 205.098495 30.0 221.140305 10.0 223.1091 82.0 265.09259 999.0 265.130005 877.0 341.108887 70.0 607.208679 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348368 PEPMASS=593.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1519 Da; putative annotation: Osmanthuside H; putative formula: C19H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348368 SCANS=26829 59.012501 712.0 61.185501 53.0 61.986698 89.0 71.012299 714.0 73.027901 87.0 82.552902 55.0 83.012604 71.0 85.028099 323.0 87.007103 162.0 88.986504 130.0 89.022903 999.0 95.012398 58.0 96.968102 97.0 99.007004 92.0 101.022903 846.0 102.260101 78.0 113.023102 414.0 116.9272 371.0 119.033699 435.0 125.022697 69.0 126.289803 57.0 135.044098 100.0 137.022598 108.0 142.207199 54.0 143.034195 139.0 161.023102 92.0 161.0448 106.0 179.035004 62.0 221.066498 191.0 300.299988 72.0 334.977692 68.0 408.332397 84.0 461.581512 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348369 PEPMASS=503.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 324.1931 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348369 SCANS=26830 52.320801 36.0 55.917801 49.0 59.012501 638.0 69.337196 316.0 71.012398 511.0 73.028099 136.0 85.028099 133.0 89.022903 294.0 96.7771 79.0 97.617302 39.0 99.007599 120.0 101.023003 366.0 113.022903 116.0 119.033302 68.0 131.033707 60.0 149.044205 185.0 161.044495 53.0 179.054504 53.0 217.843094 44.0 218.713104 45.0 245.3918 43.0 293.090302 66.0 327.519287 45.0 347.652496 50.0 361.879791 47.0 371.205902 187.0 503.180908 37.0 503.249115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348370 PEPMASS=967.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 806.4332 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348370 SCANS=26831 69.033699 11.0 71.012901 392.0 72.992203 10.0 73.028603 156.0 83.013 62.0 85.028603 172.0 87.007896 33.0 89.023598 379.0 95.013 37.0 97.028702 41.0 99.007896 47.0 101.023598 621.0 103.039299 59.0 111.008003 51.0 113.023598 339.0 115.039299 42.0 119.034203 183.0 124.0158 12.0 125.023697 63.0 127.039398 18.0 129.0186 52.0 131.034302 44.0 141.0186 39.0 143.034393 142.0 145.050201 16.0 159.029495 43.0 161.045105 146.0 163.060806 43.0 179.055893 33.0 205.071701 26.0 247.082596 29.0 303.499512 17.0 467.301788 170.0 611.344971 146.0 613.360107 48.0 629.355286 505.0 757.404114 41.0 775.414001 400.0 921.472229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348371 PEPMASS=392.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.1313 Da; putative annotation: N/A; putative formula: C10H19NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348371 SCANS=26832 50.426498 34.0 50.680599 43.0 51.256302 33.0 57.284302 39.0 59.013599 119.0 69.020103 37.0 70.057404 44.0 71.013702 77.0 72.992798 41.0 75.0084 46.0 77.704498 46.0 85.029404 254.0 95.013496 82.0 99.008698 87.0 103.003197 43.0 113.024399 782.0 129.018997 61.0 130.088104 48.0 152.995605 129.0 175.025101 141.0 193.035599 366.0 255.233002 245.0 256.236511 999.0 324.218994 70.0 392.120087 75.0 392.208893 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348372 PEPMASS=637.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pheophorbide a (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348372 SCANS=26833 50.458302 86.0 61.555698 79.0 65.024597 83.0 74.572304 81.0 79.846397 87.0 82.429001 85.0 95.691101 80.0 97.006897 84.0 97.393997 89.0 104.121101 80.0 279.283813 88.0 359.44519 97.0 390.93689 94.0 515.245605 999.0 559.226379 135.0 591.260681 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348373 PEPMASS=529.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 158.2014 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_13:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348373 SCANS=26834 50.249401 12.0 50.994099 13.0 51.7677 11.0 57.033001 15.0 58.8106 14.0 59.012299 92.0 66.0336 16.0 67.2714 13.0 69.806297 21.0 71.012001 80.0 75.007103 137.0 85.028 115.0 87.007004 32.0 95.012001 50.0 99.007103 63.0 113.022697 300.0 117.0177 23.0 129.018097 13.0 140.851807 15.0 173.044098 147.0 179.0336 32.0 191.054504 51.0 193.048996 19.0 224.112595 15.0 231.049698 17.0 249.060303 246.0 267.071198 27.0 279.231903 999.0 353.086395 56.0 367.102112 18.0 411.571503 15.0 413.797913 16.0 529.300476 668.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348374 PEPMASS=1449.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 920.9949 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348374 SCANS=26835 177.007507 21.0 178.012207 15.0 191.023697 32.0 192.030594 345.0 193.0345 22.0 205.037094 53.0 206.047195 41.0 207.054794 40.0 220.061401 775.0 221.033295 11.0 221.066193 50.0 235.085007 95.0 238.075195 11.0 239.080704 44.0 249.063904 29.0 253.023804 32.0 264.049011 14.0 267.075012 269.0 279.074707 999.0 280.076691 94.0 283.063385 18.0 293.054993 14.0 294.062103 10.0 311.065002 195.0 312.067413 29.0 324.074799 25.0 452.246399 25.0 528.261414 178.0 529.269714 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348375 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348375 SCANS=26836 59.012402 30.0 71.012299 17.0 72.991699 226.0 75.007401 28.0 85.028099 23.0 101.023003 12.0 109.028099 16.0 123.0439 52.0 129.018005 36.0 133.028397 50.0 135.0439 322.0 147.028595 60.0 161.0233 999.0 162.026901 15.0 165.039597 45.0 179.033997 350.0 197.044693 517.0 219.030106 18.0 341.066101 41.0 345.081909 87.0 359.075592 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348376 PEPMASS=997.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 818.5191 Da; putative annotation: N/A; putative formula: C57H71O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:13692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348376 SCANS=26837 52.410599 43.0 55.223099 46.0 56.344898 45.0 58.1931 41.0 59.013199 191.0 59.569302 46.0 62.372002 53.0 71.013199 267.0 73.029099 65.0 74.303001 53.0 77.419701 47.0 89.024002 320.0 91.175499 49.0 91.913902 114.0 101.024101 260.0 113.024399 138.0 116.632896 59.0 119.034897 73.0 125.024498 100.0 125.8946 49.0 165.2565 58.0 171.102493 122.0 179.057205 61.0 180.555695 54.0 183.138794 134.0 201.342697 52.0 243.048096 68.0 255.147507 61.0 262.1138 65.0 275.202087 160.0 277.21701 583.0 278.2211 84.0 284.925812 60.0 293.212097 999.0 294.216003 176.0 353.890198 71.0 362.920105 72.0 410.845612 63.0 420.808014 68.0 472.752289 64.0 530.242126 67.0 615.842712 61.0 768.04718 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348377 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 164.1568 Da; putative annotation: N/A; putative formula: C12H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348377 SCANS=26838 57.033798 122.0 59.013199 999.0 71.0131 560.0 72.992401 106.0 73.029099 129.0 83.050003 59.0 85.028801 163.0 89.0242 724.0 92.995697 57.0 97.065598 94.0 99.0812 102.0 101.024498 254.0 113.024803 188.0 113.097504 54.0 115.076202 100.0 123.080704 61.0 125.097099 880.0 127.113197 58.0 129.092194 62.0 137.098007 240.0 139.113098 54.0 141.091705 363.0 153.091507 169.0 155.1073 368.0 157.0867 153.0 161.046295 53.0 165.093002 55.0 171.103104 263.0 179.055405 183.0 181.072098 100.0 183.102493 208.0 185.118393 61.0 187.098297 304.0 195.101593 93.0 199.098801 111.0 201.112305 414.0 209.118698 117.0 213.1129 557.0 214.993805 124.0 215.128204 166.0 225.115295 53.0 262.995392 155.0 283.002014 122.0 289.179596 56.0 302.986115 106.0 307.191101 371.0 325.203094 92.0 343.120911 240.0 343.212311 634.0 343.248505 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348378 PEPMASS=439.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 2.0031 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m19:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348378 SCANS=26839 78.954803 882.0 79.953102 12.0 80.959396 13.0 96.968597 55.0 110.984299 19.0 140.011002 29.0 142.997498 10.0 150.979294 14.0 152.994995 999.0 153.998505 76.0 154.998596 44.0 171.005798 27.0 173.008499 26.0 196.037598 16.0 240.241104 14.0 283.264008 15.0 437.26889 100.0 438.266602 76.0 439.269287 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348379 PEPMASS=877.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 426.1255 Da; putative annotation: N/A; putative formula: C30H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_GE2_01_3220:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348379 SCANS=26840 81.198097 16.0 104.025497 25.0 122.032204 29.0 125.023804 22.0 133.025101 21.0 137.245804 11.0 149.022293 15.0 161.020996 84.0 161.062195 24.0 161.0952 34.0 162.033997 148.0 162.076508 13.0 172.289001 17.0 177.013107 24.0 183.080597 18.0 184.094498 31.0 189.057602 27.0 190.019501 36.0 191.029099 34.0 203.254593 25.0 211.078293 27.0 217.055603 27.0 227.143204 76.0 243.143906 15.0 253.158401 22.0 255.136093 34.0 271.130005 44.0 285.154205 31.0 299.13031 999.0 299.183197 30.0 300.129486 48.0 311.140991 22.0 317.13681 90.0 329.129913 51.0 331.156708 142.0 332.151001 18.0 359.150604 26.0 361.013 20.0 361.153992 25.0 401.166504 53.0 418.778412 19.0 419.102112 17.0 419.1698 930.0 419.242798 16.0 420.178589 15.0 435.073486 16.0 451.192505 117.0 452.203491 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348380 PEPMASS=588.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 247.0693 Da; putative annotation: N/A; putative formula: C9H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:5156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348380 SCANS=26841 59.013599 47.0 71.013702 77.0 82.9543 57.0 84.009003 105.0 89.024399 162.0 101.024902 59.0 113.025101 48.0 119.0355 56.0 126.133499 17.0 131.035294 18.0 143.035995 22.0 154.001205 19.0 161.045807 17.0 179.057602 29.0 196.860001 20.0 215.178802 16.0 266.099701 18.0 319.513885 18.0 341.109314 162.0 380.866913 24.0 461.819092 18.0 503.162201 999.0 588.181213 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348381 PEPMASS=473.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 294.2201 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:10919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348381 SCANS=26842 54.5574 28.0 59.013901 432.0 60.4259 32.0 69.536903 56.0 69.541 147.0 71.013901 236.0 85.029503 60.0 89.024399 204.0 101.0243 145.0 113.024498 82.0 119.035103 99.0 275.201904 63.0 293.211792 76.0 309.208008 38.0 311.22229 66.0 473.275909 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348382 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 310.2149 Da; putative annotation: N/A; putative formula: C18H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:8566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348382 SCANS=26843 54.366001 34.0 56.250801 23.0 56.295101 23.0 59.011398 23.0 59.013901 306.0 61.988098 47.0 63.565701 25.0 63.6894 26.0 68.820099 260.0 71.013702 136.0 71.269798 23.0 73.029297 25.0 75.430298 24.0 78.650101 24.0 85.029297 67.0 89.024399 91.0 101.0243 75.0 103.921204 25.0 104.482201 27.0 113.024696 45.0 119.035202 51.0 137.097198 36.0 147.081207 28.0 150.124496 26.0 155.107697 34.0 157.718002 24.0 163.247101 26.0 169.555099 24.0 170.859497 23.0 171.102707 159.0 201.113403 38.0 211.133606 35.0 309.207306 36.0 327.218109 187.0 489.212708 23.0 489.270996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348383 PEPMASS=821.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR307335 Geniposide (delta mass: 434.1676 Da; putative annotation: N/A; putative formula: C26H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8413:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348383 SCANS=26844 101.023499 183.0 123.043297 266.0 124.042999 12.0 147.044098 20.0 178.996094 12.0 195.0625 14.0 207.062103 55.0 225.074905 999.0 226.073502 24.0 347.055695 13.0 387.132812 75.0 431.099091 28.0 433.132507 238.0 434.133514 14.0 574.138123 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348384 PEPMASS=326.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 151.9188 Da; putative annotation: N/A; putative formula: CN2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348384 SCANS=26845 57.034401 38.0 59.013599 214.0 71.013901 78.0 72.993301 34.0 73.029404 31.0 74.024696 22.0 75.008698 122.0 79.957397 25.0 85.029503 468.0 86.0327 54.0 87.008499 31.0 89.0242 34.0 95.014 171.0 96.017097 20.0 96.960197 112.0 99.008904 175.0 100.0121 15.0 103.0037 83.0 104.035301 28.0 106.066002 22.0 110.940903 16.0 112.938301 276.0 113.024597 999.0 113.941498 29.0 114.027702 150.0 114.935097 109.0 115.003899 47.0 117.019302 83.0 127.0513 20.0 129.019394 52.0 151.040298 245.0 152.043594 16.0 157.013794 31.0 175.025208 119.0 176.028595 23.0 186.092194 15.0 211.442795 40.0 211.455994 29.0 223.108704 40.0 246.0737 17.0 254.151306 29.0 265.180695 40.0 266.152313 20.0 284.164886 16.0 288.968994 27.0 298.142395 60.0 326.186707 134.0 327.102295 150.0 327.127686 50.0 327.216705 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348385 PEPMASS=952.598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 162.0584 Da; putative annotation: N/A; putative formula: C12H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:12004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348385 SCANS=26846 53.845001 18.0 56.626099 15.0 59.013699 42.0 61.889 17.0 78.958801 152.0 96.969299 18.0 100.128998 18.0 122.001297 40.0 139.202103 16.0 140.011703 113.0 152.995895 156.0 178.281006 49.0 196.038605 91.0 229.1978 57.0 283.234985 25.0 283.265106 999.0 327.2341 764.0 373.8255 19.0 416.918793 19.0 419.260498 64.0 462.299103 25.0 480.309387 73.0 587.978577 20.0 790.54248 99.0 891.953491 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348386 PEPMASS=608.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 429.2474 Da; putative annotation: N/A; putative formula: C20H35N3O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348386 SCANS=26847 51.1665 47.0 59.014099 479.0 70.019699 43.0 71.014 258.0 77.198799 47.0 89.024696 346.0 101.024902 287.0 113.025398 165.0 119.035797 284.0 164.539505 48.0 179.057205 65.0 447.099213 64.0 562.297424 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348387 PEPMASS=643.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 384.1237 Da; putative annotation: N/A; putative formula: C23H12N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348387 SCANS=26848 78.959396 93.0 79.9562 15.0 89.026703 11.0 96.9646 582.0 101.024101 12.0 113.022102 14.0 161.045197 49.0 179.055801 32.0 203.053299 35.0 221.065094 104.0 237.058395 29.0 239.065201 12.0 240.130096 15.0 258.141907 35.0 259.022308 117.0 259.152008 32.0 263.076294 59.0 365.104095 13.0 383.115204 106.0 399.106995 13.0 399.116913 24.0 407.11499 14.0 421.075897 11.0 425.127594 102.0 467.144012 98.0 481.088013 15.0 485.149109 29.0 527.178101 10.0 545.235474 11.0 625.115784 11.0 625.154907 13.0 643.070312 14.0 643.148193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348388 PEPMASS=403.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.3711 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000786:scan:3140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348388 SCANS=26849 59.012402 168.0 61.9869 33.0 65.886002 10.0 71.012299 53.0 87.007301 10.0 89.022797 167.0 90.026299 29.0 91.0271 38.0 101.022903 56.0 103.027199 13.0 113.0233 45.0 114.026497 12.0 115.027199 10.0 119.033401 75.0 120.036903 14.0 121.028503 38.0 121.037804 30.0 123.043701 38.0 131.033401 14.0 143.033997 35.0 144.037094 12.0 145.037994 11.0 161.044693 42.0 163.048798 22.0 179.055603 192.0 180.058594 55.0 181.059494 134.0 279.232086 35.0 281.247498 20.0 341.108093 137.0 342.111115 109.0 343.112701 999.0 344.115509 14.0 403.245392 20.0 403.322113 22.0 403.356598 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348389 PEPMASS=639.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 331.0898 Da; putative annotation: N/A; putative formula: C13H17NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348389 SCANS=26850 59.013599 55.0 59.1227 19.0 66.326698 21.0 71.050201 28.0 87.009201 999.0 98.061897 285.0 100.040901 41.0 112.344002 26.0 122.433899 27.0 146.582199 27.0 152.656006 28.0 170.047104 115.0 201.1138 28.0 278.560303 26.0 279.475708 30.0 290.088501 29.0 308.100006 137.0 418.096405 103.0 560.041687 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348390 PEPMASS=171.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 18.0002 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348390 SCANS=26851 41.000702 33.0 49.0047 16.0 65.0364 459.0 67.016502 693.0 74.003098 20.0 75.003799 12.0 88.016899 12.0 89.009903 89.0 91.016602 403.0 108.700401 12.0 109.027397 999.0 115.027496 96.0 116.010902 16.0 117.010597 12.0 135.002808 167.0 143.020203 413.0 153.012894 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348391 PEPMASS=351.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PharmaGSID_47263 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:6773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348391 SCANS=26852 50.384899 39.0 52.373402 46.0 52.7915 42.0 56.2813 39.0 65.437302 42.0 68.364998 43.0 69.732399 43.0 76.497597 44.0 78.232903 44.0 85.139198 45.0 93.034401 126.0 106.041298 61.0 120.020401 92.0 131.037796 342.0 131.382294 45.0 155.2099 58.0 175.062897 44.0 192.724106 48.0 194.041107 49.0 199.074799 55.0 225.067505 294.0 245.156204 42.0 253.072998 999.0 253.0979 87.0 254.080597 59.0 255.087296 73.0 266.356903 46.0 283.121613 86.0 347.832886 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348392 PEPMASS=519.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 338.1368 Da; putative annotation: N/A; putative formula: C20H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348392 SCANS=26853 58.004601 42.0 59.012501 999.0 61.9869 88.0 71.012497 679.0 72.991501 72.0 73.028198 197.0 81.033096 60.0 83.012497 60.0 85.028099 239.0 87.007103 68.0 89.023003 580.0 91.7995 103.0 95.012497 51.0 97.028 139.0 99.007401 55.0 101.023102 644.0 103.038696 338.0 109.028 78.0 113.022903 184.0 119.0336 231.0 121.028099 152.0 123.044098 68.0 125.022903 395.0 131.034393 42.0 134.035995 46.0 135.043198 125.0 137.059692 169.0 143.033203 50.0 149.023193 53.0 160.015396 47.0 161.023102 322.0 161.044403 53.0 162.026596 135.0 163.026993 52.0 163.039703 61.0 163.060699 91.0 164.046997 94.0 165.090698 220.0 175.039093 110.0 179.034103 74.0 179.070007 88.0 181.049698 373.0 190.025604 174.0 193.050003 137.0 195.065399 89.0 205.050095 306.0 223.060593 156.0 235.059998 68.0 247.082596 74.0 265.071411 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348393 PEPMASS=223.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-tert-Butyl-2-(hydroxymethyl)phenol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:3155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348393 SCANS=26854 62.731998 12.0 85.029297 11.0 89.577301 12.0 106.042297 19.0 133.065506 31.0 146.451904 22.0 146.462494 23.0 146.493393 18.0 149.024094 12.0 149.0849 18.0 149.096893 260.0 161.096893 42.0 177.091904 999.0 179.107605 120.0 223.097504 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348394 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 302.116 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098462_n:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348394 SCANS=26855 53.112499 48.0 53.779999 56.0 53.869099 54.0 54.894699 56.0 57.030899 53.0 57.0331 601.0 59.012402 999.0 71.012398 501.0 78.089699 63.0 78.878601 57.0 83.012299 98.0 84.048302 58.0 85.028099 81.0 89.023003 439.0 99.0438 829.0 101.023102 438.0 113.023003 188.0 125.023102 299.0 139.038803 57.0 139.997101 56.0 153.448807 64.0 161.044098 84.0 167.033905 104.0 183.029099 76.0 257.083008 130.0 287.129211 88.0 301.072693 90.0 331.120605 226.0 337.187103 237.0 349.129913 67.0 437.952301 75.0 478.242096 70.0 481.173706 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348395 PEPMASS=800.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.3904 Da; putative annotation: N/A; putative formula: C36H47N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348395 SCANS=26856 59.0103 25.0 59.012699 258.0 61.987202 270.0 64.538101 27.0 67.819397 44.0 67.823303 111.0 70.686897 22.0 71.012703 337.0 73.028397 51.0 73.524101 24.0 85.028099 38.0 89.0233 505.0 97.006401 27.0 101.023399 348.0 103.039001 45.0 113.023399 218.0 119.034103 326.0 129.526794 23.0 131.034103 37.0 143.034195 100.0 161.044907 114.0 163.060303 77.0 179.056198 135.0 192.040695 21.0 201.817596 24.0 205.072205 48.0 538.20282 27.0 608.381592 69.0 754.439087 999.0 800.442627 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348396 PEPMASS=365.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 24.0006 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348396 SCANS=26857 59.012798 900.0 61.987499 112.0 71.012703 211.0 73.028397 302.0 73.999397 94.0 83.012703 88.0 85.028503 143.0 87.007797 999.0 89.0233 387.0 89.643799 84.0 97.028297 78.0 101.0233 411.0 113.0233 314.0 128.034302 272.0 129.0177 116.0 131.034393 101.0 131.070206 255.0 143.034805 152.0 155.166306 85.0 161.045197 104.0 180.066299 129.0 221.314804 173.0 235.071594 165.0 289.645813 83.0 317.708008 88.0 321.146515 114.0 323.102203 111.0 365.105713 641.0 365.154694 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348397 PEPMASS=603.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.108 Da; putative annotation: N/A; putative formula: C18H16N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_H:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348397 SCANS=26858 57.033699 31.0 59.013 46.0 71.013199 66.0 72.992401 19.0 75.008102 254.0 83.013199 24.0 85.028999 300.0 87.0084 19.0 95.013496 59.0 99.008499 34.0 103.003502 30.0 113.024399 444.0 114.027702 11.0 115.0037 11.0 116.011497 15.0 117.019402 17.0 121.029503 220.0 129.019394 28.0 130.998596 13.0 157.014099 23.0 162.056107 11.0 175.024796 105.0 197.006699 52.0 242.013199 20.0 265.071686 44.0 283.082306 999.0 284.085693 58.0 297.061615 10.0 305.064301 11.0 365.085693 11.0 427.100708 97.0 428.107513 11.0 481.097198 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348398 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 458.1184 Da; putative annotation: N/A; putative formula: C29H19N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_V:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348398 SCANS=26859 59.012798 47.0 59.304699 30.0 71.013199 35.0 72.9925 31.0 85.028999 146.0 85.201599 30.0 92.505798 34.0 95.013496 40.0 112.892403 32.0 113.024597 404.0 150.167206 40.0 175.024704 140.0 229.258499 35.0 253.050903 358.0 349.053101 999.0 350.054504 60.0 358.448212 35.0 429.082794 67.0 578.244202 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348399 PEPMASS=311.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 132.069 Da; putative annotation: N/A; putative formula: C8H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348399 SCANS=26860 54.152302 15.0 58.006001 21.0 59.010899 25.0 59.013901 318.0 71.014 292.0 72.992996 27.0 79.957298 131.0 83.013397 18.0 85.029503 52.0 89.024498 279.0 101.024696 141.0 102.056099 25.0 113.0243 72.0 119.0354 103.0 119.050301 255.0 131.034897 36.0 149.045898 22.0 152.801605 18.0 170.001297 25.0 179.050705 72.0 182.985001 34.0 183.003799 999.0 183.023193 21.0 184.010605 28.0 197.015793 55.0 215.991699 25.0 225.038406 18.0 253.298294 21.0 271.636993 16.0 274.841888 97.0 292.847107 24.0 296.944794 17.0 311.055786 59.0 311.125 919.0 311.248596 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348400 PEPMASS=277.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 102.0335 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348400 SCANS=26861 44.997299 99.0 51.0219 28.0 55.015202 99.0 57.033699 165.0 58.132099 28.0 58.4272 28.0 59.011902 207.0 61.987202 28.0 67.017998 33.0 68.820099 28.0 69.030098 28.0 71.014 66.0 72.989998 99.0 75.005203 28.0 83.008598 33.0 84.019302 33.0 85.0271 999.0 85.5476 28.0 85.7062 28.0 89.968201 28.0 94.729797 28.0 95.010399 488.0 97.0597 28.0 99.004997 28.0 99.3871 28.0 101.024597 66.0 111.670601 28.0 113.021698 410.0 114.317802 28.0 114.963303 28.0 116.897102 28.0 120.779198 28.0 121.024902 28.0 127.034599 28.0 135.120499 28.0 144.871506 28.0 155.000702 28.0 161.113693 28.0 186.9823 28.0 197.158203 28.0 222.982193 33.0 240.906403 33.0 258.919189 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348401 PEPMASS=238.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOXYL SULFATE (delta mass: 26.0142 Da; putative annotation: N/A; putative formula: C2H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348401 SCANS=26862 58.028599 52.0 61.986599 121.0 63.9594 52.0 65.032799 60.0 77.961899 52.0 79.713898 52.0 79.951202 999.0 80.959702 645.0 81.069801 52.0 81.425697 52.0 81.813004 52.0 81.952904 60.0 83.009697 52.0 86.023903 60.0 89.990898 60.0 94.0009 60.0 95.0215 52.0 96.029701 60.0 96.661499 52.0 96.9561 506.0 97.960602 52.0 98.197197 52.0 98.957603 52.0 104.988602 52.0 108.015503 52.0 109.0242 60.0 109.934402 52.0 124.034302 60.0 128.048203 241.0 130.059799 241.0 134.011398 60.0 135.002396 60.0 136.036407 60.0 137.998993 60.0 150.047302 60.0 151.995407 60.0 153.016006 121.0 158.056702 852.0 158.967896 60.0 166.049698 121.0 167.110794 60.0 177.026199 60.0 178.013 60.0 178.970596 60.0 182.0616 60.0 193.994904 60.0 195.022003 60.0 208.0 60.0 209.010696 60.0 238.016205 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348402 PEPMASS=848.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 669.3931 Da; putative annotation: N/A; putative formula: C44H51N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348402 SCANS=26863 59.012501 524.0 65.8022 33.0 70.047897 33.0 71.012398 582.0 72.991501 34.0 73.011902 39.0 73.028 104.0 75.0467 34.0 83.012497 57.0 85.028 159.0 87.007202 131.0 89.023003 999.0 91.796898 90.0 91.802803 95.0 99.007301 53.0 101.023003 713.0 113.023102 372.0 119.033501 385.0 125.023003 44.0 131.0336 63.0 143.033493 113.0 147.253998 41.0 161.044907 93.0 179.055099 185.0 181.990601 37.0 221.065994 167.0 293.429108 43.0 407.940613 40.0 408.514709 47.0 408.910797 42.0 461.769501 46.0 630.246521 40.0 736.963013 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348403 PEPMASS=655.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 476.3655 Da; putative annotation: N/A; putative formula: C33H48O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348403 SCANS=26864 56.146 38.0 59.014 990.0 65.817703 39.0 71.014 375.0 76.587997 38.0 79.664597 36.0 83.014198 76.0 85.0299 81.0 85.695801 39.0 89.024696 461.0 92.264503 38.0 93.017502 35.0 93.312401 42.0 96.149399 42.0 101.024696 309.0 109.0131 86.0 112.986 50.0 113.024902 184.0 119.035599 177.0 127.001198 51.0 127.166496 43.0 131.035294 48.0 138.070007 50.0 141.017395 306.0 155.014694 54.0 161.046494 50.0 187.041702 95.0 220.974106 43.0 235.414307 56.0 252.943604 38.0 277.181702 83.0 347.223602 55.0 437.256409 59.0 655.353394 50.0 655.420288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348404 PEPMASS=515.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 336.0161 Da; putative annotation: N/A; putative formula: C12H16O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:3192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348404 SCANS=26865 59.012798 835.0 60.016102 71.0 69.0336 99.0 71.012703 609.0 72.016098 71.0 72.991898 66.0 85.028397 81.0 89.0233 524.0 90.026497 71.0 97.028397 67.0 101.023399 248.0 105.671303 64.0 107.535698 65.0 113.0233 243.0 116.0495 516.0 117.052696 315.0 118.965202 385.0 119.012604 123.0 119.033699 234.0 128.049393 79.0 130.065094 79.0 140.303101 69.0 142.965302 66.0 146.960098 214.0 149.023102 75.0 158.060196 123.0 159.063202 140.0 161.044907 66.0 175.002594 239.0 179.055099 179.0 188.070801 371.0 188.970795 999.0 189.074005 224.0 190.026306 354.0 200.970795 227.0 204.065598 274.0 205.049896 459.0 205.069 174.0 215.906906 62.0 216.812302 196.0 218.996704 125.0 223.060303 91.0 223.703796 62.0 227.090393 83.0 246.992493 89.0 247.0802 111.0 291.989807 186.0 303.458893 73.0 307.013092 325.0 469.151489 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348405 PEPMASS=901.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 722.4255 Da; putative annotation: N/A; putative formula: C40H58N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:12954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348405 SCANS=26866 59.013 360.0 60.450199 76.0 70.477699 102.0 71.0131 249.0 73.8339 87.0 74.685699 92.0 79.705299 94.0 80.345001 95.0 82.969597 95.0 85.623398 82.0 89.023903 445.0 89.344398 101.0 90.383797 95.0 101.0242 297.0 104.869698 100.0 112.985497 134.0 113.024399 222.0 136.395493 112.0 161.038605 100.0 161.527298 111.0 165.128601 178.0 181.732803 108.0 183.138702 999.0 211.292892 100.0 215.000198 105.0 245.199997 102.0 249.592407 105.0 293.213013 198.0 296.857513 115.0 341.162109 108.0 358.992493 114.0 446.681396 112.0 459.13559 131.0 514.989685 123.0 592.123108 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348406 PEPMASS=689.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 374.1575 Da; putative annotation: N/A; putative formula: C15H14N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:3689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348406 SCANS=26867 59.012299 13.0 71.012398 25.0 83.012299 32.0 85.028099 19.0 89.022797 12.0 91.871597 14.0 95.012299 22.0 101.022697 14.0 108.020302 99.0 109.028099 37.0 123.007301 12.0 125.023499 12.0 151.039093 11.0 152.010406 271.0 153.018204 122.0 217.049698 13.0 315.072906 182.0 357.083099 53.0 397.115692 14.0 399.093109 13.0 689.230713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348407 PEPMASS=314.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 135.0321 Da; putative annotation: N/A; putative formula: C7H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348407 SCANS=26868 59.0131 184.0 71.0131 94.0 81.033798 15.0 85.028702 15.0 89.023598 112.0 101.023598 74.0 106.029099 11.0 108.020798 15.0 108.044601 28.0 113.023499 47.0 119.034103 44.0 123.044197 16.0 125.023499 999.0 125.034302 16.0 125.0401 22.0 126.026901 25.0 134.023697 23.0 152.010498 13.0 152.034302 111.0 161.044403 11.0 173.546204 22.0 179.054596 12.0 314.087006 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348408 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 192.1518 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_3:scan:3903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348408 SCANS=26869 57.033401 15.0 59.012699 97.0 68.994499 18.0 71.012703 169.0 72.991997 131.0 73.028397 17.0 75.007599 392.0 75.020302 11.0 80.963898 26.0 83.012398 11.0 85.028297 233.0 87.007599 139.0 89.023201 80.0 95.012703 20.0 96.2938 19.0 96.300301 16.0 99.007698 26.0 101.022697 46.0 103.002403 82.0 112.935997 13.0 112.984299 82.0 113.0233 342.0 115.002296 24.0 117.017899 22.0 124.006401 13.0 129.018204 29.0 130.086395 14.0 131.033798 39.0 133.013 33.0 135.030304 35.0 153.102402 15.0 157.013199 32.0 166.0168 16.0 175.023499 37.0 193.034607 144.0 215.992798 30.0 216.988602 18.0 225.123306 14.0 227.139297 20.0 238.089401 27.0 251.077698 12.0 271.129913 30.0 302.600006 16.0 303.103394 24.0 305.116913 28.0 367.173401 12.0 384.99881 13.0 385.015991 15.0 385.071991 60.0 385.186401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348409 PEPMASS=418.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 283.1674 Da; putative annotation: N/A; putative formula: C17H21N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348409 SCANS=26870 59.0135 54.0 60.1544 48.0 72.992996 84.0 73.029404 192.0 83.013901 34.0 88.003799 58.0 98.024597 119.0 100.003899 152.0 100.040298 84.0 112.003998 20.0 112.985497 40.0 117.019203 54.0 118.051102 23.0 127.9991 48.0 144.029999 220.0 171.102798 39.0 196.098602 51.0 229.159195 62.0 231.139099 52.0 243.138107 22.0 245.154907 37.0 248.995407 22.0 255.005203 68.0 257.15451 36.0 259.17041 158.0 266.985291 58.0 272.995697 45.0 275.0112 67.0 282.134613 55.0 285.186096 53.0 286.18399 43.0 290.140411 19.0 292.999786 33.0 294.981293 71.0 301.143188 107.0 303.197388 46.0 312.225098 24.0 314.986603 37.0 328.156311 22.0 330.171997 49.0 330.207611 48.0 347.185303 75.0 356.188293 67.0 374.196808 999.0 375.201813 170.0 390.101288 47.0 400.213013 234.0 401.2164 77.0 418.181702 62.0 418.230103 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348410 PEPMASS=274.875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,5-Trichlorophenol (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348410 SCANS=26871 58.868698 33.0 63.927898 26.0 75.442802 34.0 79.9561 213.0 80.963699 70.0 83.127098 33.0 105.934402 38.0 107.411201 41.0 110.962898 88.0 114.918602 31.0 114.925102 396.0 135.054703 128.0 148.118301 45.0 158.927704 58.0 158.940094 999.0 161.034195 105.0 194.917099 134.0 210.912598 42.0 231.003693 87.0 231.115402 75.0 257.014099 51.0 274.874908 567.0 274.992401 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348411 PEPMASS=174.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 32.0261 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_24_exudate-9d_4_IR02_NA_146:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348411 SCANS=26872 57.975201 40.0 58.995499 81.0 64.0187 36.0 82.029602 30.0 92.598999 19.0 98.007004 999.0 98.024399 29.0 98.990997 55.0 108.0093 242.0 111.772697 20.0 114.001701 39.0 125.011803 158.0 131.017502 32.0 139.492905 21.0 140.0354 417.0 141.996902 87.0 174.022903 404.0 174.054993 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348412 PEPMASS=741.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 566.3575 Da; putative annotation: N/A; putative formula: C31H46N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348412 SCANS=26873 50.2304 88.0 51.555302 77.0 52.5644 91.0 54.0746 101.0 57.0331 113.0 58.0396 87.0 59.012299 197.0 71.012299 138.0 75.007202 281.0 81.290901 115.0 85.027802 449.0 95.012398 162.0 99.007202 262.0 113.022903 999.0 116.927399 198.0 143.128494 111.0 160.158905 101.0 163.075302 524.0 167.745605 128.0 175.023697 149.0 183.885498 97.0 219.423599 104.0 238.380096 103.0 283.264801 210.0 294.303192 119.0 575.1521 126.0 605.40509 900.0 673.387512 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348413 PEPMASS=727.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 552.3401 Da; putative annotation: N/A; putative formula: C31H53O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:2817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348413 SCANS=26874 51.233101 14.0 57.033001 47.0 58.685299 15.0 59.012299 220.0 61.619499 15.0 64.056602 16.0 69.794601 17.0 71.012199 66.0 72.991699 24.0 73.028099 25.0 74.023003 45.0 75.007301 286.0 80.2285 18.0 85.028 481.0 87.007202 84.0 89.023003 39.0 95.012199 145.0 95.488403 20.0 96.862099 20.0 99.007401 200.0 101.022697 26.0 103.001999 69.0 111.008003 19.0 112.983902 53.0 113.023003 999.0 115.002098 51.0 117.017799 104.0 129.017807 70.0 149.059494 369.0 149.070908 27.0 157.012802 41.0 175.023697 183.0 204.390106 18.0 283.265991 28.0 400.33429 79.0 415.358704 114.0 591.390198 833.0 659.376526 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348414 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348414 SCANS=26875 56.997299 12.0 59.6348 12.0 64.043098 13.0 70.910301 25.0 71.050301 28.0 78.959099 75.0 80.965599 12.0 83.0131 12.0 87.008797 999.0 96.969902 20.0 98.061203 599.0 100.040199 23.0 106.096199 13.0 109.441902 13.0 124.051697 30.0 126.056297 33.0 130.087708 14.0 133.015594 25.0 148.901505 14.0 150.042404 101.0 162.239395 15.0 170.046097 633.0 188.572495 13.0 282.084808 68.0 290.088715 60.0 350.108185 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348415 PEPMASS=375.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 210.0746 Da; putative annotation: N/A; putative formula: C10H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348415 SCANS=26876 55.018002 13.0 57.033798 38.0 59.013 304.0 62.5373 12.0 71.013199 122.0 72.9925 173.0 74.023903 16.0 75.008102 999.0 76.011703 14.0 76.280998 10.0 78.958504 218.0 79.956703 26.0 82.833 12.0 83.013199 10.0 85.0289 63.0 87.0084 128.0 88.039902 16.0 89.024002 45.0 92.081902 19.0 95.628403 10.0 96.959801 66.0 96.969299 78.0 99.008499 56.0 103.003502 21.0 109.040398 18.0 111.920998 10.0 129.019501 91.0 135.029907 233.0 155.046097 14.0 165.040298 74.0 177.0401 15.0 179.056595 43.0 193.034607 15.0 195.050903 792.0 196.054306 71.0 196.070694 13.0 223.666306 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348416 PEPMASS=540.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 193.9965 Da; putative annotation: N/A; putative formula: C7H2N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348416 SCANS=26877 67.601501 19.0 76.351997 23.0 78.959099 999.0 80.482498 23.0 91.868599 41.0 95.655701 21.0 96.969704 100.0 104.363503 22.0 107.036201 22.0 120.858398 24.0 134.047501 39.0 166.462006 24.0 166.678207 22.0 346.055603 54.0 488.401489 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348417 PEPMASS=331.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 118.048 Da; putative annotation: N/A; putative formula: C2H6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:7478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348417 SCANS=26878 91.042603 111.0 92.052101 48.0 93.035301 152.0 117.033798 144.0 137.024704 39.0 148.037292 40.0 149.044495 20.0 169.065308 173.0 183.040405 202.0 184.046295 214.0 184.066299 23.0 185.055206 450.0 185.066696 247.0 195.039993 23.0 199.151398 70.0 211.035004 72.0 213.055893 999.0 217.083099 73.0 227.081497 75.0 228.116302 75.0 287.099609 28.0 287.131897 112.0 287.173798 28.0 295.131104 86.0 331.058594 121.0 331.125397 60.0 331.165192 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348418 PEPMASS=431.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.0443 Da; putative annotation: N/A; putative formula: C8H10N6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348418 SCANS=26879 50.736599 39.0 59.014301 266.0 71.014 217.0 73.029297 50.0 89.025101 187.0 101.025002 168.0 113.025803 119.0 119.033798 47.0 151.004303 292.0 161.044495 61.0 255.051804 39.0 271.062286 999.0 271.178802 40.0 285.066895 47.0 286.921387 42.0 312.055786 75.0 313.065308 188.0 316.817505 38.0 358.627411 47.0 387.096008 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348419 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 194.0785 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:4253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348419 SCANS=26880 52.1549 75.0 55.965199 82.0 59.013199 999.0 71.013397 280.0 72.992699 128.0 73.655502 79.0 76.278198 77.0 85.0289 106.0 89.0243 239.0 113.024902 94.0 121.029503 243.0 127.001099 498.0 136.748703 86.0 141.016998 387.0 163.039902 128.0 179.056396 197.0 181.050598 114.0 209.100494 104.0 213.124802 106.0 265.524292 93.0 313.115997 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348420 PEPMASS=307.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 164.0039 Da; putative annotation: 4-Chlorocinnamic acid; putative formula: C9H5ClO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:12468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348420 SCANS=26881 79.957603 86.0 80.965401 65.0 111.000999 36.0 127.985199 74.0 141.983307 22.0 143.980194 121.0 151.991302 32.0 162.082397 17.0 168.091705 11.0 188.097504 12.0 191.947098 190.0 192.045898 26.0 208.104401 13.0 228.000397 64.0 228.022797 174.0 246.033493 50.0 249.150497 36.0 250.153793 272.0 261.865692 14.0 263.941589 12.0 263.999695 999.0 264.0271 220.0 264.170013 17.0 307.859497 44.0 307.929993 32.0 307.955811 59.0 307.98999 389.0 308.01889 266.0 308.068115 410.0 308.098389 12.0 308.159485 238.0 308.193909 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348421 PEPMASS=782.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 603.3797 Da; putative annotation: N/A; putative formula: C36H45N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348421 SCANS=26882 57.616199 21.0 58.004601 26.0 59.0126 260.0 63.541199 17.0 71.012703 247.0 72.991898 36.0 73.028397 41.0 85.028297 31.0 87.007797 21.0 87.862801 18.0 89.0233 458.0 97.8937 18.0 101.023399 335.0 103.038902 65.0 113.023499 167.0 119.033997 255.0 121.726303 18.0 124.522003 18.0 127.5616 25.0 131.033997 72.0 132.475693 19.0 143.034393 100.0 145.050003 35.0 161.044601 68.0 163.060898 116.0 167.850601 20.0 179.055496 56.0 185.006302 17.0 205.071701 127.0 247.082108 26.0 276.784485 23.0 311.237915 21.0 736.429382 999.0 782.441223 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348422 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 110.1094 Da; putative annotation: N/A; putative formula: C8H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:6286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348422 SCANS=26883 50.837399 162.0 53.304001 145.0 57.572201 139.0 59.013302 409.0 59.330799 152.0 60.791199 147.0 63.5564 133.0 64.770103 163.0 65.151604 156.0 71.013397 381.0 74.540901 181.0 75.585098 176.0 77.471497 166.0 88.416801 175.0 89.0242 999.0 91.914597 653.0 94.948997 206.0 101.024399 397.0 112.222198 182.0 114.244797 157.0 119.035103 275.0 127.107697 179.0 133.869598 192.0 139.078201 169.0 163.649506 200.0 201.474899 209.0 248.6745 197.0 270.538696 168.0 311.218292 173.0 321.16629 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348423 PEPMASS=281.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 103.9526 Da; putative annotation: N/A; putative formula: CN2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-2-E117_IR002_099:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348423 SCANS=26884 56.1954 107.0 59.012199 132.0 60.345001 134.0 72.164101 146.0 108.583 145.0 116.296204 142.0 128.004898 136.0 178.021896 152.0 237.993607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348424 PEPMASS=713.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 533.9667 Da; putative annotation: N/A; putative formula: C13H17N2O13P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348424 SCANS=26885 51.066299 19.0 59.0121 46.0 59.014 880.0 71.014099 360.0 71.016403 26.0 73.0299 24.0 83.014198 24.0 85.0299 66.0 89.024696 438.0 100.933899 999.0 101.024696 346.0 101.028503 30.0 113.025101 109.0 115.921204 27.0 116.9729 43.0 119.0354 213.0 127.001701 30.0 130.944595 625.0 131.0354 31.0 140.482498 19.0 141.010406 26.0 141.017395 519.0 143.011795 19.0 143.0354 36.0 149.046402 20.0 160.662003 20.0 161.045898 23.0 172.289001 19.0 179.057007 73.0 181.011002 20.0 181.720001 20.0 185.329193 19.0 189.554901 20.0 223.020599 47.0 223.208206 34.0 241.217697 43.0 253.218094 41.0 255.233902 34.0 266.249603 92.0 269.24939 32.0 280.264893 29.0 282.245789 20.0 294.281494 34.0 305.024689 78.0 344.108185 22.0 387.027405 47.0 504.518494 45.0 520.513977 26.0 552.538208 337.0 623.334229 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348425 PEPMASS=933.742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 770.681 Da; putative annotation: N/A; putative formula: C51H86N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:25466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348425 SCANS=26886 54.573002 35.0 54.743 37.0 59.014 999.0 71.014 303.0 73.029701 53.0 74.536201 33.0 75.759102 32.0 81.792099 33.0 85.029999 74.0 89.024696 313.0 101.024803 138.0 103.040398 89.0 108.573898 35.0 112.985901 57.0 122.821899 36.0 127.001701 164.0 141.017395 349.0 142.020401 47.0 145.050903 55.0 158.591095 35.0 163.062103 42.0 175.281006 35.0 215.206802 34.0 243.124298 34.0 284.586212 38.0 291.008698 40.0 305.023987 79.0 345.018311 67.0 373.011902 60.0 523.702087 39.0 769.672974 74.0 933.738525 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348426 PEPMASS=686.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 511.4997 Da; putative annotation: N/A; putative formula: C33H61N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:5718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348426 SCANS=26887 52.825401 70.0 53.702801 75.0 55.359402 55.0 57.0336 140.0 58.059601 60.0 59.012798 325.0 59.730801 57.0 60.3512 64.0 60.366699 59.0 62.807598 61.0 64.940697 54.0 65.380203 59.0 71.012802 679.0 72.992203 132.0 75.007797 666.0 78.917999 77.0 80.964203 83.0 85.028503 695.0 87.007896 183.0 91.938499 62.0 92.926804 75.0 94.946602 61.0 95.012802 120.0 97.278503 63.0 99.008003 161.0 103.0755 72.0 103.985802 59.0 112.984901 195.0 113.023499 705.0 116.927399 103.0 129.167496 56.0 137.247696 59.0 157.013794 59.0 164.541504 60.0 175.024399 82.0 227.201706 999.0 228.205093 121.0 285.892914 59.0 291.531799 66.0 303.507996 105.0 381.684601 63.0 399.022186 66.0 443.240387 69.0 458.314392 258.0 680.796997 61.0 686.523926 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348427 PEPMASS=244.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 17.0028 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_24HRS_E_LIPID_067_NEG_24Mar16_Legolas_Mclass:scan:7943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348427 SCANS=26888 71.128304 70.0 87.110001 129.0 101.067001 73.0 115.228996 140.0 129.091599 234.0 139.247101 182.0 163.037292 59.0 170.205994 104.0 174.210999 121.0 183.184799 347.0 184.013397 152.0 185.291702 158.0 187.136795 46.0 199.9711 248.0 200.993607 999.0 202.175003 59.0 209.022507 133.0 226.292404 131.0 227.350906 51.0 227.968994 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348428 PEPMASS=919.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 744.169 Da; putative annotation: N/A; putative formula: C38H32O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348428 SCANS=26889 57.0331 16.0 59.012402 75.0 71.012398 59.0 72.991798 11.0 75.007202 44.0 85.028 225.0 87.0075 22.0 89.023003 16.0 91.8657 17.0 95.012497 67.0 99.007401 67.0 103.002502 40.0 113.023102 626.0 115.002296 16.0 117.017998 30.0 129.017899 21.0 175.024002 190.0 268.037506 566.0 283.061096 999.0 459.093903 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348429 PEPMASS=617.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 114.0385 Da; putative annotation: N/A; putative formula: C3H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B8_Apple_Apple1:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348429 SCANS=26890 51.004501 66.0 54.4627 60.0 58.243599 60.0 59.0131 560.0 71.013397 373.0 72.992897 159.0 73.028999 109.0 75.008202 82.0 75.972504 66.0 85.029404 150.0 87.008904 65.0 89.024002 129.0 97.029198 89.0 101.024101 179.0 101.372704 87.0 112.985603 94.0 113.024399 98.0 119.035797 91.0 125.024002 143.0 138.032898 145.0 141.091599 104.0 153.055496 303.0 165.020401 81.0 165.056503 95.0 167.035294 127.0 175.096802 712.0 195.065094 456.0 233.083099 123.0 305.588501 86.0 373.135193 88.0 389.160095 97.0 410.884613 82.0 419.176788 131.0 485.443604 89.0 500.559296 82.0 574.649414 80.0 580.36261 83.0 581.223572 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348430 PEPMASS=180.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 31.0145 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_G:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348430 SCANS=26891 55.017399 13.0 57.0331 19.0 59.012402 614.0 71.012398 841.0 72.9916 17.0 73.028 244.0 83.012398 51.0 85.028 194.0 87.007301 29.0 89.022903 698.0 91.038597 16.0 97.028 56.0 101.023003 999.0 103.038597 15.0 113.023003 123.0 115.038696 47.0 119.0336 118.0 121.049202 13.0 131.033707 72.0 137.034393 18.0 143.033798 17.0 149.044403 32.0 161.044403 17.0 163.060196 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348431 PEPMASS=837.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.4588 Da; putative annotation: N/A; putative formula: C32H58N10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12b-B-CC:scan:8128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348431 SCANS=26892 59.199001 88.0 62.853001 86.0 63.076401 82.0 63.766998 95.0 64.804604 88.0 71.012398 138.0 72.991402 216.0 75.007401 114.0 75.751099 81.0 80.963799 461.0 85.027901 320.0 92.110802 217.0 95.012299 135.0 103.002197 137.0 113.023003 999.0 148.989395 121.0 164.984497 125.0 172.738098 91.0 175.023804 183.0 193.034302 161.0 223.757401 96.0 225.007401 239.0 376.457886 95.0 499.804199 114.0 837.486084 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348432 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 104.0685 Da; putative annotation: N/A; putative formula: C2H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_Blank_L_042_NEG_14Oct16_Lola-WCSH8005:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348432 SCANS=26893 87.213501 27.0 89.144997 23.0 95.292999 14.0 97.088699 97.0 99.187103 46.0 101.1073 52.0 111.104698 28.0 113.1558 13.0 115.066101 41.0 116.146202 34.0 119.243301 14.0 129.154404 114.0 133.094498 35.0 137.204498 49.0 139.277496 38.0 141.119705 33.0 143.244095 29.0 145.013504 19.0 153.152298 23.0 155.281693 16.0 157.132904 86.0 159.128296 93.0 169.0746 39.0 171.124207 22.0 175.165802 29.0 183.126602 18.0 185.064804 145.0 187.173904 29.0 199.196793 21.0 201.280502 101.0 207.186798 22.0 215.209198 128.0 227.207199 73.0 228.153503 13.0 229.211899 147.0 231.1819 56.0 245.227295 90.0 247.3638 11.0 259.160004 50.0 271.142792 999.0 272.232605 21.0 288.354309 62.0 289.23111 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348433 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 84.057 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348433 SCANS=26894 56.784 76.0 59.012501 118.0 64.078598 63.0 64.498901 65.0 71.012497 165.0 72.991798 123.0 73.028099 112.0 75.007401 923.0 77.145302 66.0 78.989799 75.0 79.540398 87.0 83.048897 92.0 87.007202 94.0 88.038803 98.0 96.778603 70.0 97.595802 74.0 99.007202 93.0 113.059097 84.0 120.994797 107.0 162.780106 85.0 190.552795 75.0 203.568604 82.0 213.075607 80.0 220.297104 80.0 231.087402 188.0 231.122299 106.0 249.0504 97.0 249.097595 999.0 249.133499 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348434 PEPMASS=980.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-3 (delta mass: 187.109 Da; putative annotation: N/A; putative formula: C11H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep1:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348434 SCANS=26895 149.059601 25.0 172.132599 19.0 173.412796 130.0 181.004898 20.0 182.927704 10.0 184.984299 190.0 186.102097 64.0 187.095596 19.0 199.158005 14.0 200.954102 675.0 208.656601 19.0 209.344498 19.0 250.974396 25.0 255.231094 62.0 286.233093 19.0 297.206696 35.0 312.741913 19.0 314.456299 17.0 316.187805 19.0 355.157715 70.0 356.158813 25.0 366.938995 999.0 366.961395 28.0 411.514313 20.0 423.81311 18.0 438.149811 20.0 444.134186 20.0 485.938599 25.0 488.415405 20.0 518.816895 19.0 532.922913 667.0 572.865784 23.0 581.343689 19.0 587.701904 20.0 635.736389 22.0 645.195679 20.0 661.960876 19.0 689.210022 21.0 698.908325 633.0 828.306213 20.0 831.052002 21.0 862.28772 18.0 880.51709 18.0 936.669678 21.0 970.236694 19.0 979.585022 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348435 PEPMASS=246.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Theophyline (delta mass: 67.9238 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:4874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348435 SCANS=26896 51.2421 70.0 57.991299 77.0 58.737301 71.0 63.806599 65.0 65.9981 188.0 79.017303 326.0 82.9608 100.0 94.041 470.0 99.9254 72.0 122.036003 799.0 135.007401 388.0 135.031204 230.0 142.363998 67.0 164.034103 999.0 179.057404 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348436 PEPMASS=769.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 426.2761 Da; putative annotation: N/A; putative formula: C21H39N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348436 SCANS=26897 58.0047 22.0 59.012501 279.0 65.165604 15.0 71.012497 284.0 72.991402 24.0 73.028198 29.0 85.028099 44.0 89.023102 490.0 91.848198 17.0 101.023201 368.0 109.028099 36.0 113.0233 201.0 119.033897 296.0 131.0336 26.0 143.0336 53.0 149.044205 17.0 161.044693 46.0 179.055099 89.0 184.992401 17.0 204.073898 16.0 376.308014 18.0 443.280792 85.0 461.290497 136.0 623.346802 64.0 628.377197 19.0 686.463318 19.0 769.402222 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348437 PEPMASS=447.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348437 SCANS=26898 59.012901 159.0 61.987499 44.0 71.012901 103.0 73.028099 35.0 74.023499 48.0 75.007698 108.0 85.028503 122.0 87.007797 57.0 89.023598 63.0 95.013298 33.0 95.064102 30.0 99.007698 81.0 103.003197 31.0 113.023499 299.0 114.055099 99.0 127.050301 103.0 128.034195 168.0 129.018799 32.0 153.055298 46.0 164.047699 64.0 175.601303 30.0 180.065598 74.0 183.029099 144.0 197.024399 50.0 197.044998 999.0 222.048599 52.0 223.061005 225.0 231.050598 67.0 249.061295 665.0 257.0672 74.0 267.071808 223.0 271.082703 83.0 276.523407 32.0 284.162109 167.0 285.165985 50.0 301.118713 33.0 322.180786 34.0 331.140411 47.0 332.120392 34.0 354.169006 64.0 356.181213 84.0 357.186798 41.0 384.177612 72.0 385.114594 54.0 387.092102 57.0 403.140015 61.0 403.200409 71.0 429.105194 69.0 447.116089 169.0 447.188293 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348438 PEPMASS=507.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 192.115 Da; putative annotation: N/A; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:11023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348438 SCANS=26899 52.716801 54.0 55.931 50.0 59.013302 180.0 65.2276 63.0 69.803596 62.0 70.524902 57.0 72.146202 61.0 80.874496 59.0 85.029297 87.0 89.0243 156.0 91.912598 100.0 95.042999 61.0 101.024399 77.0 108.021599 258.0 109.029701 596.0 112.985703 87.0 113.024597 77.0 122.712097 66.0 124.2257 62.0 125.2444 57.0 128.999802 75.0 135.045105 85.0 138.591599 68.0 152.011505 999.0 153.014404 59.0 153.019608 423.0 160.445496 63.0 163.040497 95.0 169.014297 110.0 169.123505 117.0 225.734299 66.0 231.758896 72.0 234.622696 72.0 240.902298 68.0 295.013885 70.0 304.842987 62.0 315.072205 115.0 330.970306 69.0 452.224091 67.0 464.452087 69.0 478.212006 81.0 502.802002 67.0 507.187286 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348439 PEPMASS=455.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 140.0472 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:3351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348439 SCANS=26900 71.013397 22.0 85.028999 13.0 95.013397 12.0 101.0243 10.0 108.021797 46.0 109.029404 46.0 139.039993 13.0 152.011597 201.0 153.019302 115.0 157.050797 20.0 161.024902 20.0 179.034805 11.0 293.101593 13.0 297.060394 24.0 315.072388 123.0 455.117889 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348440 PEPMASS=419.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.0328 Da; putative annotation: N/A; putative formula: C8H8N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348440 SCANS=26901 57.034302 23.0 59.013699 102.0 71.013702 31.0 75.008904 74.0 79.957497 10.0 85.029602 181.0 87.008904 15.0 89.024498 32.0 95.014 77.0 99.008797 63.0 103.003799 33.0 103.920097 25.0 107.050201 155.0 112.985603 28.0 113.024498 601.0 114.028099 25.0 117.019501 30.0 129.019806 28.0 157.014297 25.0 175.025406 127.0 187.007401 383.0 188.0112 10.0 265.071991 15.0 283.082794 999.0 284.08609 117.0 351.070801 243.0 352.075409 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348441 PEPMASS=585.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 436.1741 Da; putative annotation: N/A; putative formula: C15H28N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098485_n:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348441 SCANS=26902 57.0331 25.0 58.004299 18.0 59.012501 927.0 71.012398 801.0 72.991699 32.0 73.028099 39.0 85.028099 92.0 89.023003 999.0 89.184196 16.0 98.493797 19.0 101.022903 91.0 113.0233 122.0 123.080299 17.0 131.033905 61.0 131.048904 27.0 139.039505 22.0 143.049103 76.0 148.0522 31.0 149.044693 44.0 149.060196 17.0 151.039398 73.0 153.054306 24.0 154.722397 15.0 161.059799 28.0 163.0755 281.0 175.075897 109.0 175.096802 39.0 181.050003 17.0 181.086105 18.0 184.800598 16.0 193.086395 26.0 195.066299 33.0 282.091614 19.0 297.1138 22.0 309.867615 18.0 312.099701 18.0 314.115204 21.0 327.124298 49.0 329.139709 72.0 331.11911 27.0 341.09021 28.0 345.135406 21.0 346.144196 23.0 347.151794 34.0 359.152191 46.0 361.166809 68.0 391.177094 64.0 448.211609 16.0 550.493286 19.0 561.606628 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348442 PEPMASS=841.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(.beta.-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate (delta mass: 228.1004 Da; putative annotation: N/A; putative formula: C12H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8261:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348442 SCANS=26903 113.0224 22.0 121.029404 14.0 123.0093 81.0 124.016197 85.0 137.023102 16.0 138.031998 338.0 139.039505 255.0 149.023499 22.0 153.091202 11.0 161.0448 38.0 165.095093 21.0 166.026901 11.0 168.004898 21.0 181.0504 99.0 183.030502 595.0 183.100906 10.0 193.052307 25.0 227.092896 82.0 301.092987 142.0 313.054199 12.0 345.082611 999.0 346.087585 82.0 435.092194 20.0 450.123199 11.0 451.126587 175.0 452.122803 22.0 613.17511 57.0 614.18457 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348443 PEPMASS=517.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 338.1722 Da; putative annotation: N/A; putative formula: C12H27N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348443 SCANS=26904 51.0938 20.0 55.0187 35.0 56.3195 22.0 57.0345 25.0 59.013901 999.0 59.016899 33.0 62.376598 21.0 71.013901 363.0 73.029503 185.0 83.013901 81.0 85.029701 170.0 85.0662 68.0 87.009102 24.0 89.024498 85.0 89.700203 24.0 91.459297 53.0 92.898804 23.0 95.014 43.0 98.511101 26.0 101.024399 272.0 113.0243 133.0 113.060799 36.0 115.040497 34.0 119.0355 31.0 121.102798 48.0 139.040802 68.0 143.034607 34.0 145.714005 27.0 161.0457 102.0 169.622192 26.0 180.0383 27.0 301.165497 77.0 327.145599 107.0 345.156311 210.0 387.167389 155.0 482.432587 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348444 PEPMASS=797.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 456.1594 Da; putative annotation: N/A; putative formula: C22H20N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348444 SCANS=26905 73.027901 72.0 89.023102 102.0 89.023903 89.0 101.021004 126.0 101.021896 240.0 101.022903 347.0 101.023903 308.0 101.024803 188.0 101.025803 78.0 143.033005 84.0 143.034607 106.0 143.036301 78.0 161.037994 89.0 161.039993 324.0 161.041901 654.0 161.043793 999.0 161.045807 973.0 161.047699 621.0 161.049698 293.0 161.051605 77.0 179.050598 154.0 179.052795 290.0 179.055099 418.0 179.057404 369.0 179.059601 223.0 179.061905 89.0 221.059906 75.0 221.063004 130.0 221.066193 166.0 221.069305 123.0 263.071411 72.0 263.0755 108.0 263.079498 96.0 281.086792 80.0 281.091309 76.0 341.102997 122.0 341.109009 159.0 341.11499 119.0 383.104797 115.0 383.111908 205.0 383.118988 278.0 383.126099 229.0 383.133209 135.0 425.121307 92.0 425.129608 123.0 425.137909 94.0 665.189697 115.0 665.205994 175.0 665.22229 161.0 665.238586 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348445 PEPMASS=375.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gluconapin (delta mass: 2.9991 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348445 SCANS=26906 71.013802 35.0 74.990501 904.0 75.993599 75.0 76.986298 142.0 79.956902 210.0 80.965401 22.0 81.952599 32.0 85.028198 24.0 89.023903 24.0 95.951897 725.0 96.959702 999.0 97.029198 18.0 97.948303 137.0 98.955803 185.0 119.0354 15.0 130.0327 21.0 195.033401 15.0 259.013885 29.0 274.991699 13.0 275.991089 13.0 276.983612 10.0 372.041504 81.0 373.045593 72.0 374.039215 32.0 375.042908 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348446 PEPMASS=588.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 413.232 Da; putative annotation: N/A; putative formula: C24H35N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_42NEG:scan:4389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348446 SCANS=26907 71.014297 32.0 75.009201 24.0 85.030098 251.0 87.009399 34.0 89.025002 14.0 95.014503 128.0 97.030197 19.0 99.009499 104.0 103.004402 27.0 109.030296 631.0 111.009499 10.0 113.0252 506.0 115.004601 23.0 117.020203 36.0 129.020401 30.0 157.015396 15.0 175.026199 108.0 223.063004 23.0 302.189911 18.0 412.227692 66.0 588.261414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348447 PEPMASS=733.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 374.0996 Da; putative annotation: N/A; putative formula: C13H19N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348447 SCANS=26908 71.012398 12.0 72.991699 86.0 109.028198 49.0 115.002197 31.0 123.043602 32.0 133.028305 58.0 135.0439 480.0 136.046997 16.0 137.023605 19.0 149.059204 25.0 161.0233 999.0 161.059097 44.0 162.026901 24.0 175.039093 13.0 179.033997 534.0 180.037399 22.0 187.038406 12.0 193.050095 23.0 197.044693 202.0 205.050293 12.0 240.042297 19.0 242.058105 17.0 243.066406 21.0 255.065903 60.0 271.096985 36.0 279.066406 27.0 297.076508 59.0 311.055389 11.0 341.066315 91.0 359.078186 24.0 373.092987 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348448 PEPMASS=412.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 237.0254 Da; putative annotation: N/A; putative formula: C7H7N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_98NEG:scan:3962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348448 SCANS=26909 54.430401 45.0 56.746498 51.0 60.653301 52.0 81.769897 51.0 85.030098 415.0 94.401199 54.0 95.014297 266.0 96.373299 54.0 99.009102 113.0 100.182701 50.0 103.004402 77.0 103.234398 51.0 106.636497 56.0 109.850502 56.0 113.0252 999.0 114.881699 56.0 143.517197 59.0 151.041107 880.0 152.747696 57.0 161.043503 51.0 175.025803 193.0 183.916397 51.0 195.187698 55.0 202.0103 63.0 208.000397 53.0 295.08429 66.0 296.360291 49.0 306.961487 55.0 326.646393 54.0 327.074707 550.0 338.124298 51.0 338.829315 70.0 342.462799 62.0 412.054108 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348449 PEPMASS=795.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 616.3992 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_C_Nov_m35:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348449 SCANS=26910 59.008701 727.0 63.565601 43.0 70.238701 295.0 71.008499 743.0 72.988098 57.0 73.024696 77.0 75.004204 352.0 78.954803 819.0 79.888496 46.0 79.953102 90.0 85.026299 526.0 87.005898 72.0 89.021698 300.0 95.012299 85.0 96.959198 295.0 99.008003 313.0 101.023804 368.0 113.023598 378.0 124.007103 61.0 132.400406 45.0 135.277206 44.0 152.9953 179.0 161.045593 62.0 170.273804 44.0 171.006195 51.0 179.975494 40.0 238.424698 46.0 281.248505 80.0 296.617615 445.0 297.118591 87.0 297.617096 66.0 428.75351 47.0 659.232422 53.0 751.463379 104.0 795.456116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348450 PEPMASS=181.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 31.9924 Da; putative annotation: N/A; putative formula: O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_10uM_NEG_02:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348450 SCANS=26911 55.017601 29.0 57.033199 23.0 58.004601 19.0 59.0126 466.0 69.033302 13.0 69.062798 11.0 71.012604 577.0 72.991699 21.0 73.028297 106.0 79.956001 10.0 83.012802 56.0 84.044296 18.0 85.028297 136.0 87.007698 37.0 89.023201 476.0 97.028397 26.0 101.0233 672.0 101.070801 13.0 102.054802 22.0 103.038696 11.0 109.039497 30.0 113.023201 56.0 115.0392 16.0 119.033997 92.0 124.0065 227.0 125.034798 32.0 127.050102 95.0 128.0345 55.0 131.034103 50.0 143.0345 12.0 143.864304 25.0 145.061005 733.0 146.044998 31.0 146.064301 10.0 149.044601 23.0 152.880402 23.0 163.060394 168.0 179.054596 11.0 180.858597 456.0 181.071198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348451 PEPMASS=234.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:53:scan:2734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348451 SCANS=26912 81.035103 56.0 82.030403 324.0 84.046204 37.0 85.030197 55.0 92.051498 53.0 94.030602 129.0 95.014503 10.0 98.062401 14.0 107.039001 12.0 108.046799 978.0 109.030602 19.0 110.026299 16.0 110.062599 43.0 112.041801 265.0 124.041 87.0 126.056801 36.0 136.040497 999.0 164.071396 16.0 168.029205 12.0 190.085403 14.0 198.039703 101.0 198.112793 11.0 234.077606 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348452 PEPMASS=347.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 68.1957 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348452 SCANS=26913 50.581799 41.0 50.7883 34.0 50.8778 36.0 50.8978 35.0 53.199799 32.0 53.958401 35.0 54.101501 38.0 70.821602 38.0 87.1688 56.0 91.798698 47.0 152.596298 50.0 156.277496 39.0 165.091095 93.0 243.175003 923.0 257.19101 139.0 259.206787 814.0 278.985504 61.0 303.196014 999.0 306.980591 99.0 334.190491 51.0 347.186096 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348453 PEPMASS=658.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 483.4656 Da; putative annotation: N/A; putative formula: C30H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:3633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348453 SCANS=26914 71.013802 573.0 72.017197 49.0 72.993103 77.0 73.277496 190.0 75.008698 196.0 85.029503 487.0 86.032799 63.0 87.008698 243.0 89.024399 171.0 95.013802 39.0 97.065903 83.0 99.008797 90.0 103.0037 44.0 112.985603 105.0 113.024399 999.0 113.060799 44.0 114.027802 160.0 117.019302 51.0 175.024796 66.0 202.078796 105.0 224.201797 48.0 483.461395 90.0 599.471497 40.0 641.482788 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348454 PEPMASS=181.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 32.0779 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348454 SCANS=26915 55.0182 29.0 57.033699 35.0 59.013 675.0 59.015598 14.0 59.016399 10.0 68.995201 70.0 69.033798 31.0 71.013397 999.0 72.992897 39.0 73.028999 330.0 83.013298 74.0 85.029404 177.0 87.008102 31.0 89.024002 604.0 91.039803 23.0 92.993401 68.0 94.993599 33.0 95.014099 18.0 97.029099 69.0 99.009003 10.0 101.024101 815.0 104.995903 16.0 108.990303 23.0 111.008102 19.0 112.985603 10.0 113.0243 122.0 115.040802 34.0 119.0345 99.0 123.009399 37.0 124.016998 20.0 130.992203 17.0 131.034805 55.0 132.991302 79.0 136.983398 109.0 137.024704 16.0 137.097702 20.0 138.055893 17.0 140.995697 44.0 151.003403 62.0 160.986496 73.0 161.002197 49.0 161.024094 54.0 163.061493 75.0 166.028397 92.0 180.974792 16.0 180.990906 269.0 181.011703 44.0 181.071793 920.0 181.087997 165.0 181.124405 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348455 PEPMASS=409.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 102.0527 Da; putative annotation: N/A; putative formula: C2H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348455 SCANS=26916 71.013298 22.0 101.024803 11.0 101.060799 114.0 113.024399 12.0 117.034698 30.0 119.050201 111.0 145.029495 999.0 161.060806 27.0 163.0401 199.0 187.040405 22.0 205.050507 35.0 235.061005 46.0 247.097702 21.0 265.071808 129.0 307.082306 981.0 349.129211 12.0 409.149811 539.0 409.188385 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348456 PEPMASS=555.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 263.1368 Da; putative annotation: N/A; putative formula: C11H21NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348456 SCANS=26917 51.217701 28.0 56.6875 28.0 58.2495 29.0 61.005199 37.0 61.835499 29.0 68.237396 34.0 69.639198 31.0 76.4552 39.0 83.013702 56.0 88.320702 35.0 89.024399 999.0 90.642502 32.0 92.060303 40.0 92.065102 72.0 110.965698 35.0 140.035599 39.0 142.050705 304.0 202.0728 99.0 229.931595 37.0 292.105499 70.0 506.769501 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348457 PEPMASS=222.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-o-Tyrosine (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:3226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348457 SCANS=26918 93.0355 53.0 98.024803 14.0 98.033203 14.0 106.041801 37.0 107.052002 270.0 117.031403 24.0 117.040001 24.0 119.051102 999.0 134.060394 63.0 136.077805 574.0 150.067001 36.0 168.862106 14.0 168.869995 28.0 178.072601 29.0 178.086105 44.0 178.091797 19.0 180.071304 102.0 203.830902 31.0 203.8396 104.0 222.075104 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348458 PEPMASS=550.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.3405 Da; putative annotation: N/A; putative formula: C22H45NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:2038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348458 SCANS=26919 52.493999 22.0 55.017601 25.0 59.012501 793.0 59.015499 44.0 60.839298 18.0 63.134602 21.0 64.058098 19.0 71.012497 562.0 72.992104 29.0 73.028198 87.0 83.012497 56.0 85.028198 95.0 87.007401 33.0 89.023003 999.0 95.012703 28.0 101.023102 874.0 113.023201 326.0 118.339897 27.0 119.033798 482.0 120.559303 21.0 131.033707 51.0 143.034302 84.0 148.956604 28.0 161.044495 52.0 163.052399 24.0 179.055206 132.0 278.914612 78.0 388.343994 127.0 418.62851 26.0 440.183411 26.0 550.396301 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348459 PEPMASS=622.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 316.2031 Da; putative annotation: N/A; putative formula: C14H29N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_85_04:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348459 SCANS=26920 50.999401 36.0 52.576 37.0 53.369701 43.0 54.185101 38.0 54.2826 35.0 59.023998 42.0 61.523998 39.0 67.3992 311.0 69.446098 36.0 74.023003 77.0 74.085503 44.0 80.480003 35.0 80.913101 43.0 83.441002 41.0 86.023102 68.0 92.926498 54.0 99.055 66.0 109.779602 40.0 122.344597 38.0 128.034195 657.0 143.045197 999.0 146.0448 74.0 153.628906 46.0 158.321304 41.0 160.006393 317.0 167.045303 56.0 177.033203 57.0 179.045502 238.0 184.656494 41.0 210.087799 210.0 221.186401 40.0 224.184097 39.0 241.108505 40.0 249.834595 45.0 254.078293 198.0 272.089203 180.0 306.075287 52.0 326.231415 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348460 PEPMASS=237.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040"" (delta mass: 56.0988 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096965_n:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348460 SCANS=26921 54.944401 42.0 57.033001 133.0 59.012199 64.0 60.560699 49.0 62.147701 44.0 70.1586 54.0 71.244102 50.0 72.324997 48.0 95.049103 65.0 106.347198 55.0 109.027802 95.0 123.006897 88.0 123.080002 189.0 138.030594 60.0 149.095795 90.0 151.002396 273.0 153.090393 77.0 163.002808 189.0 163.038605 66.0 165.053101 72.0 166.026093 891.0 169.085098 104.0 169.220398 68.0 171.116806 195.0 178.997299 280.0 179.033798 224.0 181.049896 190.0 189.128098 92.0 191.068298 62.0 193.049896 97.0 193.086197 161.0 194.020996 365.0 197.002396 73.0 198.405807 56.0 207.065399 121.0 207.1371 103.0 209.045898 89.0 217.4189 68.0 219.063202 84.0 222.015793 387.0 222.052002 87.0 237.040405 641.0 237.076401 999.0 237.112701 110.0 237.1492 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348461 PEPMASS=412.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 219.1679 Da; putative annotation: N/A; putative formula: C8H21N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348461 SCANS=26922 55.017502 29.0 57.033199 155.0 58.036201 35.0 59.009602 38.0 59.012402 564.0 59.0154 37.0 60.0158 71.0 67.017403 30.0 71.008698 37.0 71.012398 518.0 72.015701 108.0 72.9916 343.0 73.028 834.0 73.994904 35.0 74.031303 175.0 75.007202 581.0 76.010696 37.0 83.012497 51.0 85.023903 26.0 85.028 999.0 86.031303 228.0 87.007301 209.0 89.022697 186.0 90.026299 56.0 95.012299 207.0 96.015602 60.0 99.007401 149.0 100.010597 48.0 101.022903 57.0 103.0019 107.0 113.022903 799.0 114.026199 329.0 115.002197 86.0 117.017799 63.0 129.017502 31.0 131.033997 40.0 133.013107 96.0 157.012802 30.0 174.128006 26.0 175.024094 88.0 176.026505 29.0 191.1073 117.0 192.111298 206.0 193.034698 68.0 194.037994 53.0 231.328003 27.0 236.097794 34.0 304.435303 28.0 412.133209 90.0 412.205414 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348462 PEPMASS=359.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 210.1263 Da; putative annotation: N/A; putative formula: C12H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348462 SCANS=26923 57.040699 15.0 58.837799 14.0 59.016499 999.0 60.819302 15.0 71.015404 363.0 71.035698 32.0 72.019096 11.0 85.030502 85.0 88.747803 17.0 89.024696 507.0 89.0783 21.0 101.022202 31.0 113.025497 40.0 121.102402 10.0 146.063599 11.0 147.079407 19.0 147.118195 19.0 149.094696 15.0 157.068802 16.0 163.119904 16.0 165.130402 94.0 173.094101 31.0 191.104095 32.0 192.113693 17.0 209.115707 54.0 243.120102 15.0 255.108902 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348463 PEPMASS=858.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphoserine (delta mass: 98.1906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085865:QExHF03_HPLC_0000550:scan:6138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348463 SCANS=26924 65.710503 12.0 65.733498 13.0 65.853401 11.0 68.5896 15.0 74.564697 12.0 78.1866 13.0 78.310699 12.0 78.9589 88.0 80.871803 12.0 81.760597 12.0 83.3405 12.0 85.078796 12.0 86.566498 14.0 96.969803 14.0 99.187302 12.0 131.108994 12.0 143.209396 13.0 152.995895 118.0 211.973907 18.0 211.985901 137.0 212.002304 193.0 212.014496 74.0 212.025696 100.0 212.034897 113.0 212.044403 72.0 255.232803 253.0 281.248901 167.0 285.182709 15.0 295.400696 12.0 344.261414 15.0 391.2258 583.0 409.236389 230.0 414.54071 12.0 417.241608 142.0 529.755188 13.0 534.698792 12.0 553.138916 13.0 591.650818 13.0 641.557007 13.0 673.481873 999.0 687.981201 13.0 760.512512 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348464 PEPMASS=542.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 313.0547 Da; putative annotation: 2'-Deoxyadenosine 5'-monophosphate; putative formula: C10H12N5O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348464 SCANS=26925 78.957497 999.0 78.971199 20.0 96.967903 354.0 134.045593 89.0 135.029099 34.0 138.9785 21.0 150.978699 32.0 158.923492 163.0 174.978394 12.0 176.934204 121.0 176.994507 13.0 192.988998 14.0 195.004898 43.0 200.934097 36.0 210.999298 60.0 272.955688 56.0 274.970703 64.0 328.044495 33.0 346.053711 842.0 347.056793 28.0 406.014893 12.0 408.008392 70.0 468.030304 25.0 542.065918 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348465 PEPMASS=674.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 454.3834 Da; putative annotation: N/A; putative formula: C30H51N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:28016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348465 SCANS=26926 53.5961 23.0 59.014 999.0 70.356697 24.0 71.014099 45.0 74.469597 26.0 75.737 24.0 77.270599 22.0 79.883797 27.0 79.957703 50.0 83.498596 23.0 86.685303 23.0 89.024803 107.0 100.040703 247.0 101.024696 166.0 106.478996 30.0 112.0411 54.0 113.328697 28.0 119.035301 246.0 134.031601 29.0 141.017197 128.0 142.020996 31.0 142.051804 44.0 158.183701 26.0 168.653 25.0 202.073593 57.0 220.082703 38.0 256.056213 23.0 291.340302 24.0 291.774292 29.0 456.183807 23.0 548.929626 28.0 581.054626 30.0 610.513977 38.0 614.444214 262.0 642.541626 382.0 674.451721 32.0 674.566589 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348466 PEPMASS=517.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 368.2161 Da; putative annotation: N/A; putative formula: C15H32N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348466 SCANS=26927 54.101601 58.0 57.0331 107.0 57.974098 56.0 59.009602 69.0 59.012402 999.0 59.428799 61.0 61.027901 113.0 71.012299 597.0 72.988403 82.0 72.991699 839.0 73.027901 75.0 75.007103 102.0 85.028 340.0 85.064301 113.0 87.007103 85.0 89.023003 592.0 91.718102 67.0 101.022903 232.0 105.0541 103.0 109.064003 85.0 112.983902 83.0 113.0233 99.0 115.038803 96.0 120.931198 71.0 131.034103 91.0 133.733505 68.0 149.045303 73.0 149.396301 68.0 157.085907 201.0 160.143295 71.0 165.056 97.0 167.069901 164.0 170.595596 77.0 184.465897 72.0 197.045807 113.0 205.123703 130.0 234.085098 84.0 239.406097 79.0 259.064209 91.0 289.072296 93.0 293.133698 98.0 305.140015 127.0 308.127289 80.0 321.137085 155.0 322.138092 129.0 323.142303 129.0 349.129486 90.0 411.224609 186.0 499.182312 246.0 517.18158 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348467 PEPMASS=455.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 280.1288 Da; putative annotation: N/A; putative formula: C19H20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348467 SCANS=26928 57.033199 64.0 59.012501 296.0 71.012398 202.0 72.9916 148.0 73.028 66.0 75.007202 101.0 79.955803 50.0 85.028 505.0 87.007202 77.0 88.054604 20.0 89.022903 81.0 91.794701 26.0 95.012398 149.0 96.958603 49.0 99.007202 132.0 101.023003 39.0 101.2995 19.0 103.002403 92.0 104.113701 22.0 110.4692 26.0 113.023003 677.0 115.002197 32.0 117.018402 70.0 129.018005 53.0 131.033905 29.0 133.013 52.0 141.502701 22.0 167.1427 26.0 173.005997 27.0 175.023697 137.0 179.070496 37.0 193.034805 154.0 193.122498 37.0 211.133194 999.0 240.753693 22.0 279.122986 37.0 279.162109 35.0 384.793793 23.0 387.164093 157.0 435.087891 38.0 436.226715 25.0 446.014801 26.0 455.192291 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348468 PEPMASS=301.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348468 SCANS=26929 51.6968 58.0 57.033501 396.0 59.012798 999.0 59.6936 47.0 59.9842 58.0 71.012604 82.0 72.991898 80.0 73.028397 186.0 75.0075 132.0 78.917801 151.0 78.957901 167.0 85.028603 80.0 87.007698 251.0 88.801399 57.0 89.023399 107.0 94.994003 48.0 96.958801 66.0 97.028198 55.0 97.064903 88.0 99.080902 54.0 101.0597 63.0 111.079697 68.0 115.075401 58.0 137.096207 65.0 170.888107 89.0 171.101593 64.0 183.138702 106.0 185.117294 92.0 195.174301 87.0 197.002899 64.0 197.118103 74.0 197.154099 167.0 199.133408 125.0 213.148697 143.0 223.486404 119.0 225.147705 122.0 229.144501 86.0 232.981094 69.0 239.164993 256.0 241.144196 302.0 243.159103 109.0 257.117004 75.0 257.175293 166.0 265.075012 203.0 283.154785 167.0 300.982788 57.0 301.077606 87.0 301.109314 338.0 301.165009 758.0 301.202087 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348469 PEPMASS=525.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 316.1509 Da; putative annotation: N/A; putative formula: C19H26P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348469 SCANS=26930 57.0345 30.0 59.010899 31.0 59.013901 999.0 68.995697 55.0 71.013901 240.0 73.029503 43.0 83.013702 45.0 85.029404 55.0 89.024399 219.0 90.207298 32.0 91.457603 59.0 91.463097 67.0 96.942299 31.0 98.174599 29.0 101.024498 109.0 111.138 30.0 125.024498 72.0 125.3601 31.0 131.034698 162.0 149.045807 50.0 153.020096 38.0 181.051407 36.0 185.118195 702.0 191.056702 66.0 234.885101 37.0 255.3311 41.0 357.546204 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348470 PEPMASS=439.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 268.0779 Da; putative annotation: N/A; putative formula: C14H20O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348470 SCANS=26931 58.952599 17.0 69.426697 15.0 71.013298 83.0 76.736504 16.0 79.956902 149.0 81.033997 34.0 83.049896 324.0 85.028999 19.0 90.878502 16.0 93.034401 67.0 94.015404 17.0 95.952003 39.0 96.959999 349.0 101.0242 41.0 109.029404 429.0 110.975601 19.0 111.045197 797.0 113.0243 29.0 121.0299 82.0 122.037102 32.0 123.045097 91.0 127.0401 999.0 131.190201 17.0 139.039703 64.0 153.019196 101.0 155.0354 191.0 161.023895 18.0 161.045502 153.0 193.668396 18.0 195.045303 17.0 215.070496 25.0 233.081406 50.0 283.081787 33.0 289.093506 93.0 301.092194 37.0 395.135406 41.0 439.111298 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348471 PEPMASS=342.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 163.0314 Da; putative annotation: N/A; putative formula: C5H11NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E3_NEG:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348471 SCANS=26932 51.3993 92.0 59.012501 814.0 60.0158 171.0 64.253502 103.0 69.023399 794.0 71.012398 456.0 72.0159 225.0 76.392502 100.0 79.209503 111.0 85.027802 95.0 89.023102 455.0 89.983902 86.0 96.777802 262.0 96.783302 109.0 101.023003 213.0 107.034698 148.0 119.033096 189.0 134.045807 999.0 145.898605 92.0 146.059402 89.0 179.054001 155.0 180.058395 149.0 233.740997 95.0 296.084412 109.0 318.836395 105.0 342.112488 487.0 342.178894 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348472 PEPMASS=545.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-monophosphate (delta mass: 199.0618 Da; putative annotation: N/A; putative formula: C6H10N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC26_MSMS_400_1000:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348472 SCANS=26933 52.153099 15.0 54.174702 15.0 62.7971 14.0 74.497299 16.0 78.959099 999.0 91.868797 20.0 92.0252 32.0 96.969704 143.0 107.036003 16.0 122.282501 15.0 134.047195 36.0 135.031296 26.0 203.726196 18.0 217.909698 16.0 346.05661 69.0 347.040405 28.0 351.64621 18.0 379.608002 17.0 407.600098 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348473 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 103.0017 Da; putative annotation: N/A; putative formula: CHN3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Da.gl._1-F,8_01_16851:scan:156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348473 SCANS=26934 56.9007 75.0 62.227299 43.0 64.978401 121.0 68.617996 67.0 76.358002 54.0 92.084503 80.0 96.961502 86.0 100.3004 58.0 103.780403 52.0 117.021797 67.0 120.9804 93.0 132.502899 69.0 133.497406 54.0 134.975006 144.0 135.030701 999.0 136.033295 99.0 150.039398 166.0 164.069702 60.0 188.093002 45.0 225.048599 67.0 228.238693 50.0 230.104904 75.0 231.062195 82.0 260.131012 58.0 265.972198 56.0 266.374298 45.0 266.502808 54.0 267.080109 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348474 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU059354 Octyl gallate|octyl 3,4,5-trihydroxybenzoate (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348474 SCANS=26935 55.213799 16.0 60.986 14.0 64.457802 19.0 64.697601 14.0 65.002701 41.0 67.018501 38.0 68.997803 18.0 69.034203 20.0 71.013496 34.0 72.992897 37.0 73.397903 17.0 83.013603 34.0 90.681396 17.0 110.000801 51.0 111.008598 265.0 117.184898 17.0 123.008698 116.0 124.012001 23.0 124.016502 101.0 125.0243 999.0 127.003601 108.0 136.9879 212.0 137.931198 16.0 139.003601 373.0 140.011398 430.0 145.755096 15.0 151.004105 23.0 154.998596 43.0 165.004395 90.0 166.983398 16.0 168.0065 105.0 169.014099 329.0 178.983398 30.0 207.546204 37.0 207.558105 61.0 208.993896 43.0 251.112793 16.0 281.139313 175.0 281.156311 21.0 290.051208 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348475 PEPMASS=693.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 514.221 Da; putative annotation: N/A; putative formula: C21H34N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348475 SCANS=26936 57.5158 20.0 59.012402 999.0 71.008598 36.0 71.012299 434.0 73.028 131.0 80.963699 54.0 83.012299 46.0 83.048698 30.0 85.028 166.0 87.007301 53.0 89.022903 411.0 95.012497 53.0 99.007599 58.0 99.598396 23.0 101.023003 407.0 113.023003 279.0 119.033798 153.0 123.628502 23.0 129.054504 75.0 141.090897 38.0 143.034103 31.0 144.162399 29.0 159.029495 26.0 161.044205 87.0 165.054596 47.0 169.086105 27.0 179.054794 48.0 197.044296 32.0 213.126907 26.0 221.080902 36.0 271.169891 33.0 319.192596 41.0 550.094116 24.0 565.270325 36.0 693.279724 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348476 PEPMASS=414.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 239.0847 Da; putative annotation: N/A; putative formula: C17H9N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348476 SCANS=26937 55.017502 38.0 57.033298 154.0 58.036598 38.0 58.8283 17.0 58.912399 18.0 59.012501 258.0 60.0159 28.0 62.567799 17.0 71.008698 26.0 71.012497 429.0 71.282097 22.0 72.0158 57.0 72.991798 121.0 73.028198 51.0 75.007401 966.0 75.011703 34.0 75.981796 18.0 76.010696 86.0 83.012398 39.0 85.028099 822.0 86.031403 175.0 87.007401 180.0 88.010696 35.0 89.022797 67.0 95.012398 78.0 96.0158 40.0 99.007202 97.0 100.010696 34.0 101.0233 30.0 107.256203 18.0 112.015099 63.0 113.023201 489.0 114.026299 123.0 115.002098 62.0 116.009903 29.0 117.018402 34.0 129.018204 31.0 130.020996 30.0 171.370804 25.0 237.075699 40.0 238.079407 89.0 311.209412 23.0 414.220886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348477 PEPMASS=377.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.029 Da; putative annotation: N/A; putative formula: C7H2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348477 SCANS=26938 57.033199 97.0 59.012501 127.0 65.848 38.0 71.012604 86.0 72.991798 142.0 84.0205 105.0 84.209702 46.0 85.028198 999.0 87.007599 77.0 89.023003 113.0 99.007599 108.0 99.034897 49.0 115.002899 48.0 119.049202 168.0 141.016006 504.0 146.960098 144.0 147.029099 141.0 154.995605 237.0 163.039307 86.0 169.0112 58.0 174.9552 107.0 185.020599 116.0 190.839203 48.0 191.019104 108.0 194.989807 91.0 213.000397 153.0 219.169403 60.0 231.011993 588.0 377.048706 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348478 PEPMASS=813.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 472.1577 Da; putative annotation: N/A; putative formula: C19H24N10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348478 SCANS=26939 59.012501 216.0 66.446701 42.0 71.012497 394.0 73.028 129.0 85.028 124.0 89.023102 386.0 91.799797 132.0 96.952797 50.0 101.022903 284.0 102.170601 43.0 113.023102 388.0 116.244598 49.0 119.0336 128.0 121.704697 43.0 123.043701 73.0 123.632698 52.0 123.655998 44.0 125.022903 85.0 131.033295 55.0 135.044006 172.0 143.033905 54.0 147.0466 43.0 147.292297 52.0 149.023499 119.0 150.031006 148.0 151.038696 870.0 161.022995 100.0 161.044098 59.0 161.1642 43.0 175.037903 48.0 179.034195 64.0 179.054901 110.0 199.140396 46.0 205.049194 62.0 221.066101 111.0 241.223495 47.0 253.071106 999.0 327.107697 78.0 334.691895 45.0 355.102203 220.0 416.173492 52.0 444.335205 49.0 489.160187 85.0 503.5047 56.0 566.838379 47.0 618.130981 51.0 647.585571 50.0 726.577026 49.0 736.792114 82.0 736.899414 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348479 PEPMASS=1328.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 642.4344 Da; putative annotation: N/A; putative formula: C35H62O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348479 SCANS=26940 78.959 15.0 140.011902 24.0 152.995499 11.0 196.038193 18.0 253.2173 999.0 254.221405 56.0 255.232407 75.0 450.264801 20.0 639.41217 14.0 686.477478 133.0 687.483887 14.0 688.490906 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348480 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 112.0525 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348480 SCANS=26941 57.0345 12.0 59.013699 454.0 59.015499 20.0 59.0163 12.0 71.013802 167.0 72.993103 10.0 73.029404 19.0 83.013802 16.0 83.050201 18.0 85.029503 66.0 89.024399 139.0 95.013802 20.0 101.024399 120.0 111.045197 30.0 113.024498 59.0 113.060799 14.0 115.0765 25.0 119.035004 88.0 129.055801 76.0 147.916702 13.0 147.926407 10.0 161.045593 18.0 202.078796 164.0 202.095795 26.0 202.100906 20.0 247.118607 19.0 291.108612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348481 PEPMASS=729.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 566.3097 Da; putative annotation: N/A; putative formula: C33H47N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348481 SCANS=26942 55.696098 25.0 58.722301 26.0 59.012501 828.0 71.012497 163.0 73.028099 84.0 75.007301 89.0 79.557297 24.0 85.023499 31.0 85.028099 287.0 89.023003 56.0 91.070999 25.0 101.023201 144.0 103.038696 66.0 113.022903 68.0 124.015404 129.0 125.023201 59.0 143.034103 60.0 145.0495 44.0 147.509506 27.0 161.044403 157.0 163.060196 58.0 215.534805 27.0 297.155304 29.0 333.243103 50.0 379.459808 26.0 403.248688 56.0 441.262299 55.0 443.754608 30.0 477.283813 75.0 495.2966 274.0 623.344116 103.0 641.354614 149.0 683.364807 999.0 729.370728 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348482 PEPMASS=799.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.3204 Da; putative annotation: N/A; putative formula: C26H48N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348482 SCANS=26943 56.6134 24.0 58.305199 25.0 59.012402 237.0 71.012703 168.0 73.028 42.0 85.028099 39.0 89.023003 282.0 90.124298 27.0 91.031403 22.0 101.023201 263.0 103.038696 45.0 113.023102 91.0 119.033501 154.0 127.039001 34.0 131.034103 42.0 143.034302 64.0 149.044998 29.0 161.044495 87.0 163.059799 79.0 179.054993 56.0 191.055405 49.0 205.071503 34.0 218.272705 30.0 247.082703 38.0 341.228088 24.0 404.6138 23.0 475.271698 49.0 580.784424 26.0 621.330505 200.0 646.321228 29.0 655.413025 26.0 656.509583 28.0 753.370972 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348483 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 157.1244 Da; putative annotation: N/A; putative formula: C12H15NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089784:OMICS_IM102_AH1_2d_Lipid_1_066_NEG_150mm_NC_11May15_Polaroid_14-12-16:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348483 SCANS=26944 182.075394 71.0 279.174896 304.0 281.252411 442.0 295.368988 196.0 321.189789 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348484 PEPMASS=348.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 169.1181 Da; putative annotation: N/A; putative formula: C4H11N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348484 SCANS=26945 58.005402 14.0 59.013199 112.0 60.016602 21.0 71.013298 126.0 72.016602 27.0 72.992599 19.0 85.0289 14.0 89.0242 219.0 90.027496 49.0 101.024399 120.0 102.027702 47.0 113.024597 56.0 114.027702 33.0 119.035004 123.0 120.038101 43.0 167.107697 80.0 168.110992 134.0 179.056 25.0 180.059296 21.0 348.1745 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348485 PEPMASS=585.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 293.1115 Da; putative annotation: N/A; putative formula: C14H20N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348485 SCANS=26946 83.013802 47.0 89.024399 999.0 140.0354 57.0 142.050903 276.0 202.072296 100.0 292.104614 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348486 PEPMASS=343.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.1513 Da; putative annotation: N/A; putative formula: C11H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348486 SCANS=26947 52.265701 24.0 54.8396 25.0 59.013699 152.0 71.013702 219.0 72.992996 33.0 75.008598 564.0 85.029404 510.0 87.008598 117.0 89.024399 60.0 95.013603 87.0 99.008698 111.0 103.003403 42.0 113.0243 790.0 113.030197 18.0 115.003601 71.0 117.019302 46.0 120.011497 28.0 125.643402 27.0 129.019394 74.0 129.630798 29.0 145.061005 34.0 157.014404 46.0 167.107803 466.0 168.989395 33.0 175.024597 82.0 186.982697 88.0 192.990204 35.0 196.176804 34.0 241.934906 33.0 271.191193 32.0 283.155212 46.0 299.174713 36.0 302.97049 68.0 315.063812 31.0 322.974701 36.0 325.202515 48.0 335.344391 30.0 342.980591 336.0 343.130402 56.0 343.176392 999.0 343.213806 325.0 343.248108 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348487 PEPMASS=313.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 161.0687 Da; putative annotation: N/A; putative formula: C6H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060147:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348487 SCANS=26948 109.040703 34.0 109.065804 24.0 127.051201 279.0 128.035202 46.0 131.482803 10.0 131.4888 18.0 145.061707 336.0 152.071396 51.0 153.055496 55.0 281.113708 163.0 295.129303 999.0 296.113586 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348488 PEPMASS=493.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 318.1303 Da; putative annotation: N/A; putative formula: C19H18N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_1_NEG_C18:scan:10420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348488 SCANS=26949 51.459999 109.0 57.034401 135.0 59.013401 324.0 71.013496 197.0 73.029297 124.0 75.008301 550.0 76.383698 109.0 85.029099 619.0 87.008598 120.0 88.402298 100.0 95.013901 137.0 99.008202 147.0 100.933197 289.0 102.732597 115.0 113.017601 88.0 113.024002 999.0 113.060303 103.0 127.736298 103.0 130.943802 162.0 169.022293 93.0 175.024307 191.0 186.996902 129.0 273.185913 105.0 317.1745 364.0 374.432495 124.0 493.244812 757.0 493.316315 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348489 PEPMASS=702.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 527.492 Da; putative annotation: N/A; putative formula: C32H65NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:3644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348489 SCANS=26950 54.343498 36.0 57.033401 54.0 57.137001 35.0 59.0126 229.0 71.012604 662.0 72.991898 137.0 75.007599 161.0 85.028297 582.0 87.004997 46.0 87.0075 245.0 89.0233 214.0 92.500702 37.0 95.012604 66.0 99.007599 106.0 103.002502 64.0 113.018898 50.0 113.0233 999.0 115.002602 54.0 117.018501 74.0 124.177803 37.0 127.959602 39.0 131.034302 44.0 160.207199 44.0 167.195694 41.0 167.921906 43.0 169.902802 36.0 175.0242 82.0 181.110992 38.0 182.711395 50.0 195.434998 37.0 197.482697 46.0 218.487305 52.0 218.497604 504.0 301.761993 37.0 348.030914 43.0 363.304291 46.0 384.349609 42.0 529.454407 41.0 529.504395 39.0 557.453979 43.0 649.875427 49.0 702.516174 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348490 PEPMASS=208.838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.8182 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:QC_mix_NEG_3:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348490 SCANS=26951 52.578098 41.0 57.034801 111.0 59.014198 109.0 59.126499 42.0 71.014198 91.0 81.225998 44.0 85.023399 65.0 85.0298 999.0 89.024803 153.0 92.928299 81.0 101.941704 106.0 102.943901 50.0 125.873802 87.0 126.8741 203.0 127.870903 295.0 128.871399 530.0 129.019501 52.0 133.014999 121.0 146.933594 116.0 162.839706 67.0 163.841507 176.0 164.849106 179.0 164.987396 46.0 165.033798 54.0 191.020096 93.0 208.824402 204.0 208.900101 77.0 209.029205 276.0 209.081207 198.0 209.122299 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348491 PEPMASS=257.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 147.0906 Da; putative annotation: N/A; putative formula: C7H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348491 SCANS=26952 67.0336 73.0 81.032204 80.0 84.044296 82.0 110.031898 187.0 112.052299 47.0 128.039307 201.0 131.090195 153.0 142.061905 159.0 178.083298 119.0 196.100296 156.0 213.128494 845.0 239.114395 378.0 257.11441 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348492 PEPMASS=327.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:11134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348492 SCANS=26953 56.006199 41.0 57.359001 43.0 57.6157 44.0 60.9128 61.0 62.2481 44.0 64.856499 52.0 65.033096 45.0 65.116501 44.0 71.443398 62.0 82.141296 47.0 83.050003 999.0 84.053398 72.0 89.660301 51.0 91.9133 93.0 93.0345 319.0 97.057999 59.0 102.9487 181.0 104.959702 57.0 106.265503 48.0 107.101402 56.0 109.029404 93.0 119.137901 63.0 121.029503 233.0 134.045105 54.0 146.774506 61.0 146.938705 398.0 165.055603 59.0 170.602402 58.0 174.807907 54.0 189.091904 213.0 190.928497 84.0 205.087097 339.0 209.118195 186.0 217.322205 56.0 221.117996 157.0 295.135315 60.0 297.075806 54.0 327.124115 218.0 327.160004 88.0 327.217499 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348493 PEPMASS=215.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 46.0409 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_1_neg:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348493 SCANS=26954 73.497002 35.0 87.137901 26.0 97.0392 82.0 99.176697 11.0 101.159698 30.0 109.117104 14.0 110.117996 19.0 111.173203 10.0 113.095398 32.0 115.004601 10.0 125.119598 59.0 125.874298 37.0 127.029999 99.0 131.090103 66.0 133.057693 26.0 135.088699 77.0 137.066406 25.0 139.108795 18.0 143.130707 30.0 146.259796 11.0 147.857407 12.0 153.115402 507.0 154.086502 30.0 155.067703 138.0 156.001099 13.0 157.131607 63.0 169.057907 94.0 170.175507 18.0 171.048798 560.0 172.072006 21.0 173.059601 20.0 179.0569 29.0 183.109894 26.0 186.097794 12.0 187.093704 13.0 188.852707 13.0 195.041397 44.0 196.355698 39.0 197.060104 999.0 214.087494 133.0 215.119598 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348494 PEPMASS=853.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 494.1196 Da; putative annotation: N/A; putative formula: C23H22N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348494 SCANS=26955 71.012001 12.0 72.991699 96.0 109.027901 38.0 123.043701 22.0 133.028305 65.0 135.0439 434.0 135.054398 14.0 136.047302 20.0 137.022797 13.0 145.028305 21.0 149.023102 34.0 149.059494 27.0 151.038406 21.0 160.015396 25.0 161.023193 999.0 161.059402 14.0 162.026703 37.0 163.0392 17.0 175.038696 17.0 177.0186 17.0 178.026794 13.0 179.033798 239.0 180.038696 22.0 187.039001 25.0 193.049301 16.0 197.044601 235.0 197.062805 12.0 198.048096 19.0 229.719894 11.0 241.049896 24.0 243.064896 51.0 255.065399 28.0 255.102707 12.0 267.066406 17.0 271.098511 23.0 293.046295 11.0 295.059509 53.0 297.077087 38.0 311.057007 16.0 323.057312 13.0 341.065796 33.0 359.077606 56.0 409.070709 11.0 736.562195 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348495 PEPMASS=413.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(3-Methoxyphenyl)propionic acid (delta mass: 234.0531 Da; putative annotation: N/A; putative formula: C12H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_32a_NEG:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348495 SCANS=26956 78.9179 18.0 79.9562 18.0 80.915703 22.0 80.964104 20.0 93.0336 18.0 96.959099 19.0 99.924896 35.0 119.049103 62.0 120.056999 999.0 121.064903 125.0 133.065002 251.0 135.080597 929.0 161.060104 158.0 162.067001 14.0 179.070694 129.0 221.663803 17.0 253.159897 215.0 328.883209 32.0 349.074585 42.0 384.872009 13.0 412.866699 15.0 413.034698 16.0 413.151794 18.0 413.202393 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348496 PEPMASS=1028.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 687.2785 Da; putative annotation: N/A; putative formula: C28H51NO14P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348496 SCANS=26957 59.0116 18.0 71.011299 12.0 72.014397 12.0 73.028099 52.0 83.010902 12.0 89.021301 105.0 97.026199 45.0 98.029602 23.0 101.022903 163.0 102.022598 34.0 113.0215 18.0 115.041397 12.0 119.029198 58.0 125.019699 12.0 143.033401 116.0 144.036896 49.0 149.046997 12.0 161.044098 999.0 162.047897 291.0 163.046005 43.0 179.054596 548.0 180.058304 112.0 181.064896 12.0 221.068405 12.0 263.072113 77.0 264.078308 138.0 281.091003 23.0 282.090912 18.0 283.08551 12.0 323.098999 12.0 324.107697 12.0 341.109711 176.0 342.109711 160.0 343.108612 74.0 344.111603 29.0 623.203125 12.0 625.225586 12.0 626.216919 18.0 683.22168 43.0 684.243286 77.0 685.243591 82.0 686.240906 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348497 PEPMASS=535.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Robustaside A (delta mass: 118.0423 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:15548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348497 SCANS=26958 117.033401 195.0 118.036598 17.0 119.049103 157.0 120.052299 14.0 143.049194 17.0 145.028503 999.0 146.031799 100.0 163.0392 150.0 164.042603 15.0 185.060196 30.0 187.039703 17.0 227.071106 150.0 228.075104 23.0 269.046295 10.0 307.082703 272.0 308.08609 43.0 535.162476 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348498 PEPMASS=219.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 50.0361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348498 SCANS=26959 72.9916 21.0 73.028 152.0 81.033096 46.0 83.012299 40.0 87.007301 999.0 97.028099 138.0 99.007301 120.0 99.043701 100.0 101.023102 38.0 111.007401 126.0 112.986603 27.0 115.038696 84.0 125.023102 864.0 127.002403 11.0 129.054306 37.0 131.0336 11.0 143.033798 99.0 145.013107 45.0 157.049606 26.0 159.0289 30.0 169.013199 91.0 187.024002 157.0 219.050507 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348499 PEPMASS=456.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 236.1379 Da; putative annotation: N/A; putative formula: C10H16N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:8996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348499 SCANS=26960 55.017502 33.0 59.012299 378.0 61.986698 25.0 67.1493 22.0 71.012199 52.0 74.023102 27.0 78.957603 197.0 83.012199 56.0 89.022797 75.0 96.967903 67.0 98.793297 25.0 100.038696 527.0 101.023003 124.0 101.783096 22.0 112.0383 45.0 113.022102 23.0 119.033501 113.0 120.776901 24.0 124.005402 31.0 126.999702 109.0 141.015396 255.0 142.018402 63.0 152.993698 100.0 166.6754 24.0 191.142303 72.0 210.110596 24.0 210.929001 49.0 211.094193 31.0 216.2939 27.0 217.001495 72.0 220.442093 22.0 224.128006 32.0 235.132202 93.0 253.142807 142.0 414.211914 35.0 456.157501 67.0 456.220886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348500 PEPMASS=397.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.0418 Da; putative annotation: N/A; putative formula: C7H15N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348500 SCANS=26961 52.2267 24.0 53.5378 24.0 67.085602 25.0 67.2304 32.0 70.953201 25.0 71.013298 178.0 72.016602 36.0 72.992302 37.0 75.008003 111.0 85.028999 408.0 86.032097 117.0 87.008003 76.0 87.3181 27.0 89.023903 32.0 95.013397 176.0 95.843201 30.0 96.016403 76.0 97.0401 57.0 98.043198 40.0 99.008003 174.0 100.011398 86.0 103.002998 54.0 110.035103 50.0 111.038696 26.0 113.023804 756.0 114.027199 445.0 115.0028 39.0 117.018402 56.0 126.030197 125.0 127.033401 38.0 129.018402 43.0 158.219101 24.0 175.023804 152.0 176.027298 130.0 182.056396 123.0 183.059296 93.0 194.934097 28.0 359.091003 999.0 361.096802 59.0 397.064789 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348501 PEPMASS=691.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348501 SCANS=26962 55.693802 23.0 60.629601 21.0 73.827904 23.0 77.882401 22.0 79.131104 22.0 89.457199 28.0 113.0233 33.0 116.973701 20.0 255.027405 36.0 283.024994 266.0 284.031708 45.0 298.047913 999.0 298.082214 50.0 299.055603 375.0 314.042297 55.0 321.038086 155.0 385.104492 25.0 623.161011 191.0 664.171814 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348502 PEPMASS=589.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 414.3498 Da; putative annotation: N/A; putative formula: C28H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:2731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348502 SCANS=26963 51.028 30.0 57.033001 49.0 59.012299 293.0 67.007599 30.0 70.2966 32.0 71.012199 160.0 72.9916 182.0 73.027901 40.0 75.007301 353.0 77.434196 30.0 85.028 524.0 87.007401 95.0 88.334 36.0 89.022697 57.0 90.060997 42.0 95.012604 184.0 99.007401 197.0 103.002197 103.0 105.017799 363.0 112.9842 165.0 113.023003 999.0 115.002403 71.0 115.790604 43.0 117.017799 135.0 127.047302 33.0 128.0681 35.0 128.956696 35.0 129.018097 64.0 149.059402 557.0 156.096893 41.0 165.850494 34.0 175.023895 137.0 202.955002 38.0 220.844894 41.0 243.702194 41.0 310.937805 38.0 350.320892 36.0 398.317108 71.0 413.341705 137.0 589.369995 438.0 589.456482 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348503 PEPMASS=723.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 544.3243 Da; putative annotation: N/A; putative formula: C41H40N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:4553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348503 SCANS=26964 52.481602 17.0 54.953999 16.0 58.203701 16.0 58.856899 16.0 59.013901 675.0 67.461998 17.0 69.034698 22.0 70.430298 17.0 71.0103 37.0 71.013901 404.0 73.029503 71.0 83.013802 27.0 85.029503 71.0 87.008904 77.0 89.024498 396.0 91.459702 26.0 97.029503 59.0 99.008904 34.0 101.024498 310.0 104.878601 23.0 113.024597 177.0 119.035202 135.0 125.024597 80.0 131.0345 28.0 143.035599 57.0 143.487106 20.0 149.0448 23.0 161.045197 63.0 179.056595 29.0 221.067398 26.0 235.082901 87.0 244.659103 27.0 263.0784 26.0 279.233185 999.0 397.135315 222.0 415.146912 125.0 645.783386 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348504 PEPMASS=497.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 318.1114 Da; putative annotation: N/A; putative formula: C18H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D2:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348504 SCANS=26965 59.0131 794.0 71.013397 807.0 71.016602 124.0 76.515503 119.0 85.029404 172.0 89.0242 999.0 89.1717 107.0 91.905701 112.0 94.828598 110.0 101.024101 137.0 113.024101 111.0 125.024498 582.0 131.035095 154.0 142.963303 111.0 143.033905 149.0 149.045502 148.0 161.045807 149.0 168.042801 316.0 183.066193 169.0 222.481705 121.0 248.520401 110.0 293.089386 183.0 355.468994 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348505 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 166.0832 Da; putative annotation: N/A; putative formula: C3H6N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:6510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348505 SCANS=26966 59.010399 131.0 61.983501 65.0 68.822197 56.0 69.031097 999.0 71.011497 261.0 71.457497 56.0 73.0271 65.0 73.8992 56.0 81.192902 65.0 85.020897 65.0 86.776703 56.0 87.041298 839.0 89.024498 65.0 97.0215 56.0 112.671898 56.0 113.018204 131.0 116.0746 56.0 116.722 56.0 116.9925 56.0 117.206902 56.0 119.036797 65.0 120.567398 56.0 121.038498 56.0 123.041298 56.0 125.026001 65.0 129.030197 56.0 131.026993 56.0 149.018402 56.0 157.005905 196.0 165.061096 56.0 167.027893 56.0 172.959106 56.0 175.042801 56.0 176.931503 56.0 187.101105 56.0 197.077103 56.0 203.034393 56.0 209.088593 56.0 219.000595 56.0 221.062393 65.0 237.139694 56.0 240.994598 56.0 248.981598 56.0 253.076508 65.0 258.902588 65.0 260.120605 56.0 280.892395 56.0 281.252899 196.0 289.701508 56.0 341.123291 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348506 PEPMASS=419.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 270.0866 Da; putative annotation: N/A; putative formula: C12H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348506 SCANS=26967 58.284 20.0 59.012402 175.0 71.012604 212.0 73.641899 25.0 80.963997 27.0 89.023201 808.0 92.661797 40.0 95.664001 26.0 101.023499 45.0 113.023102 33.0 125.034401 999.0 131.033997 121.0 149.044693 127.0 158.212097 26.0 223.073807 191.0 241.082993 149.0 265.492615 23.0 314.412689 27.0 385.724792 32.0 419.205414 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348507 PEPMASS=328.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 136.9636 Da; putative annotation: N/A; putative formula: N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Final:scan:9573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348507 SCANS=26968 50.4533 43.0 51.340302 46.0 60.126202 49.0 62.814499 54.0 65.467499 52.0 70.824997 50.0 78.817703 51.0 91.774803 55.0 91.914001 167.0 96.231499 54.0 100.1502 53.0 100.606201 48.0 105.080498 55.0 119.3451 57.0 120.092598 53.0 122.952202 59.0 150.720093 60.0 171.056198 58.0 172.103302 51.0 174.019302 64.0 192.029999 74.0 220.3564 60.0 285.003815 999.0 286.007904 119.0 306.062988 63.0 328.993286 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348508 PEPMASS=551.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Caffeoylquinic acid (delta mass: 198.0082 Da; putative annotation: N/A; putative formula: C8H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348508 SCANS=26969 71.012299 23.0 93.032997 98.0 111.043404 31.0 135.043793 376.0 137.022903 57.0 155.0336 41.0 161.023407 45.0 173.044403 999.0 179.033905 648.0 191.055099 265.0 191.072205 12.0 203.034195 34.0 353.087708 141.0 515.120117 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348509 PEPMASS=494.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 343.1267 Da; putative annotation: N/A; putative formula: C15H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-3-E047_IR002__176:scan:4095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348509 SCANS=26970 59.0121 573.0 64.462196 66.0 71.012199 376.0 89.022797 141.0 101.022797 237.0 113.023003 113.0 119.048897 70.0 133.695999 57.0 151.060806 102.0 163.038895 322.0 180.065704 999.0 233.514404 75.0 313.113708 498.0 418.675903 70.0 469.746887 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348510 PEPMASS=417.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1932 Da; putative annotation: 5-oxopentadecanoic acid CollisionEnergy:205060; putative formula: C15H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348510 SCANS=26971 53.363201 15.0 54.7509 15.0 55.017502 26.0 57.033001 21.0 59.012501 684.0 70.812401 33.0 71.012398 494.0 72.016602 13.0 72.048798 15.0 72.9916 35.0 73.027802 70.0 74.023102 65.0 78.060303 15.0 79.955704 22.0 83.012199 30.0 85.023804 13.0 85.028198 121.0 88.127701 14.0 89.023003 999.0 89.028702 34.0 95.012497 27.0 96.492401 16.0 99.007103 17.0 101.017303 18.0 101.023003 240.0 111.0793 16.0 111.4916 15.0 113.023003 153.0 119.033501 138.0 125.095703 19.0 141.090607 18.0 143.033295 26.0 159.028305 19.0 161.044601 86.0 161.055496 16.0 171.100403 22.0 179.053299 46.0 181.017395 15.0 185.116501 21.0 201.111603 21.0 220.741302 16.0 236.503098 17.0 255.195602 109.0 325.200989 41.0 327.217102 199.0 343.212891 105.0 345.225189 32.0 387.255005 46.0 417.19101 23.0 417.248688 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348511 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acuminoside (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Ctrl1:scan:6898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348511 SCANS=26972 52.5798 10.0 57.033001 14.0 59.012199 999.0 66.843903 10.0 71.0121 197.0 73.027702 52.0 75.007004 29.0 83.012299 24.0 84.949997 11.0 85.027901 67.0 87.007103 61.0 87.043701 14.0 89.022598 83.0 92.190697 35.0 95.012199 16.0 96.857201 10.0 96.958702 26.0 97.027901 12.0 97.827904 12.0 99.007202 30.0 99.043503 11.0 101.022797 148.0 101.059402 12.0 111.0438 11.0 113.022903 151.0 119.033798 44.0 119.048203 26.0 120.012703 11.0 120.0513 12.0 125.022797 18.0 143.033707 19.0 160.015305 23.0 161.022507 14.0 161.044296 61.0 163.038803 20.0 164.042801 19.0 165.054306 16.0 175.039001 40.0 179.1073 17.0 193.048904 23.0 241.5914 12.0 249.061996 12.0 297.116791 13.0 327.095215 15.0 341.140503 17.0 399.239502 41.0 417.25 64.0 503.212891 26.0 503.281189 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348512 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 129.0867 Da; putative annotation: N/A; putative formula: CH7N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project10_P_A_QC_NIST_L_007_Neg_24May18_Lola-WCSH7804:scan:5184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348512 SCANS=26973 182.088593 59.0 209.196701 51.0 224.103195 340.0 229.091293 754.0 240.495407 67.0 248.100403 61.0 249.309006 117.0 251.102493 307.0 252.253998 161.0 265.331909 125.0 266.106812 152.0 269.0578 121.0 275.058014 93.0 293.172089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348513 PEPMASS=508.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 329.1344 Da; putative annotation: N/A; putative formula: C13H23N5OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D6_Tomato:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348513 SCANS=26974 57.033501 11.0 59.013302 326.0 60.016499 26.0 61.987499 35.0 71.013199 341.0 72.016296 40.0 73.028603 29.0 85.029198 57.0 89.024399 107.0 89.028999 11.0 93.034103 16.0 97.029404 37.0 101.0243 89.0 113.024597 33.0 115.0401 77.0 116.043701 15.0 119.034897 13.0 131.070801 37.0 163.075699 33.0 174.956802 11.0 199.077606 33.0 200.080505 24.0 211.076904 132.0 212.080795 132.0 213.089798 58.0 214.096695 40.0 220.1129 16.0 221.119904 11.0 241.086594 78.0 242.091797 92.0 244.072906 12.0 245.077896 16.0 251.108002 10.0 252.111206 12.0 268.105713 15.0 271.098389 81.0 272.100891 102.0 327.124512 46.0 328.126312 142.0 346.138214 41.0 507.191101 85.0 508.188385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348514 PEPMASS=529.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 350.1416 Da; putative annotation: N/A; putative formula: C18H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348514 SCANS=26975 57.0331 193.0 59.012402 928.0 71.012299 264.0 75.922401 87.0 85.028 178.0 89.022903 209.0 91.903198 160.0 97.999603 128.0 99.0438 292.0 101.023201 174.0 102.7677 100.0 113.023598 137.0 119.033302 114.0 123.044098 110.0 125.0233 188.0 125.059502 138.0 130.649796 86.0 133.678101 98.0 143.070801 167.0 151.038406 127.0 155.019806 80.0 157.085999 999.0 161.044296 154.0 165.056107 109.0 167.034607 165.0 175.097 184.0 202.215302 86.0 221.359894 98.0 278.010895 87.0 299.150513 98.0 333.217407 104.0 469.144714 113.0 492.097687 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348515 PEPMASS=315.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 150.0253 Da; putative annotation: N/A; putative formula: C7H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:4291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348515 SCANS=26976 51.154701 19.0 57.161098 18.0 65.271202 19.0 68.459 20.0 68.570297 20.0 83.291199 19.0 87.436699 20.0 92.059998 21.0 95.263496 21.0 100.366501 20.0 112.985703 92.0 123.045197 98.0 126.434502 22.0 129.321701 22.0 135.030106 182.0 135.041397 21.0 135.045197 999.0 135.0504 35.0 136.048599 93.0 153.019196 30.0 153.055603 71.0 153.132904 21.0 164.071793 34.0 165.040604 32.0 167.035004 101.0 168.038498 22.0 197.045303 129.0 262.669312 24.0 290.333313 22.0 315.071808 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348516 PEPMASS=299.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 124.1613 Da; putative annotation: N/A; putative formula: C10H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Fa:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348516 SCANS=26977 57.034 92.0 58.0373 24.0 59.013302 488.0 60.016701 83.0 61.017502 33.0 71.013397 209.0 72.0168 56.0 72.992699 52.0 73.029099 40.0 75.0084 344.0 76.011703 57.0 77.012497 35.0 83.013397 24.0 85.029198 818.0 86.032501 289.0 87.008499 152.0 87.033096 59.0 88.011803 42.0 89.0242 113.0 90.027496 32.0 95.013702 237.0 96.017097 116.0 99.008698 316.0 100.0121 122.0 101.013 34.0 103.003601 86.0 104.007004 20.0 105.008003 17.0 111.009102 19.0 113.024498 999.0 114.027802 525.0 115.003899 66.0 115.028702 159.0 116.007103 26.0 117.019402 148.0 118.022797 61.0 119.0233 20.0 121.066002 579.0 122.069298 558.0 123.072098 61.0 129.019394 85.0 130.022797 46.0 157.014404 21.0 175.024796 69.0 176.028 65.0 177.029099 36.0 201.022903 94.0 298.101288 102.0 299.10321 54.0 299.186096 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348517 PEPMASS=369.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.1673 Da; putative annotation: N/A; putative formula: C13H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_L:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348517 SCANS=26978 55.018299 19.0 57.033901 120.0 59.013199 12.0 71.013298 67.0 83.013603 46.0 85.029099 999.0 86.032303 11.0 87.008598 15.0 93.0345 13.0 95.013496 85.0 97.028999 12.0 112.986198 11.0 113.024498 454.0 113.032097 20.0 129.019608 70.0 141.001495 133.0 142.005005 19.0 142.997406 45.0 157.014008 75.0 164.927307 103.0 174.957199 39.0 178.9935 21.0 198.059402 91.0 198.998306 12.0 199.062607 11.0 205.008499 64.0 211.171402 12.0 216.990402 59.0 225.015198 12.0 232.915405 13.0 236.997101 16.0 244.984299 109.0 245.023499 15.0 264.990204 74.0 284.997894 13.0 300.092896 65.0 301.094696 39.0 301.201385 10.0 369.190613 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348518 PEPMASS=591.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 416.1528 Da; putative annotation: N/A; putative formula: C21H28N4O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348518 SCANS=26979 57.033501 15.0 59.012699 101.0 71.012802 184.0 72.991997 16.0 73.028297 14.0 75.007599 51.0 83.012703 10.0 85.028397 207.0 87.007698 61.0 89.0233 68.0 95.012802 67.0 99.007698 55.0 101.0233 34.0 103.002502 14.0 113.0233 553.0 115.002403 17.0 117.018204 15.0 129.018097 20.0 131.033905 58.0 149.044495 19.0 151.060196 261.0 157.013199 20.0 173.044601 86.0 175.023895 92.0 191.055603 42.0 203.054993 17.0 215.055496 10.0 217.059402 14.0 221.065903 11.0 245.065903 16.0 263.076202 16.0 265.09259 51.0 283.103088 62.0 317.0867 26.0 415.145813 28.0 573.165771 13.0 591.177124 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348519 PEPMASS=777.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(.beta.-D-Glucopyranosyloxy)benzyl 3-(.beta.-D-glucopyranosyloxy)-2-(((2Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-3-methylbutanoate (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348519 SCANS=26980 51.0257 31.0 58.388901 39.0 59.012501 265.0 66.198799 44.0 71.012497 87.0 89.023102 224.0 101.023003 196.0 113.0233 53.0 119.033699 129.0 140.5121 49.0 145.028397 999.0 150.370102 58.0 153.904205 46.0 163.039001 164.0 185.022705 65.0 186.730103 44.0 189.091293 190.0 217.086502 862.0 283.0578 120.0 295.103699 575.0 296.237091 46.0 441.140686 314.0 709.232422 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348520 PEPMASS=493.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloridzin - 40.0 eV (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:15810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348520 SCANS=26981 55.741402 10.0 57.974201 38.0 61.9869 70.0 63.0317 10.0 77.134697 10.0 81.033096 76.0 83.012299 25.0 93.033203 78.0 119.048798 90.0 123.0438 294.0 125.023201 154.0 125.768402 12.0 126.026497 15.0 146.964905 28.0 149.0233 22.0 151.002396 21.0 167.033997 864.0 167.048599 26.0 168.037598 37.0 179.034195 87.0 189.055801 22.0 191.131104 15.0 203.838593 14.0 248.050797 16.0 273.046387 23.0 273.076904 999.0 273.107391 33.0 274.080505 194.0 331.035889 153.0 332.037994 21.0 347.250793 13.0 435.1297 119.0 436.131805 19.0 493.088104 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348521 PEPMASS=377.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cyclopenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-27:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348521 SCANS=26982 59.931099 45.0 102.035004 15.0 103.919998 49.0 121.029297 999.0 122.032799 67.0 133.029404 74.0 136.910004 13.0 137.0242 76.0 146.938293 43.0 159.056 284.0 159.068893 13.0 160.059097 15.0 161.870499 47.0 174.955597 155.0 175.050903 739.0 175.849792 27.0 176.054306 63.0 177.066696 180.0 177.091904 27.0 178.070297 12.0 183.912796 30.0 187.051804 34.0 189.865707 13.0 190.929306 10.0 193.860794 45.0 203.045807 39.0 217.860199 111.0 218.867996 47.0 221.082306 26.0 223.063293 73.0 224.071594 90.0 235.871597 15.0 236.879303 11.0 238.086899 265.0 239.091095 30.0 252.066406 140.0 253.069397 16.0 263.081787 11.0 263.865509 25.0 265.098907 30.0 266.081787 166.0 267.085907 16.0 274.048004 40.0 281.093109 25.0 309.087311 154.0 310.091492 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348522 PEPMASS=417.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 238.1203 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348522 SCANS=26983 50.160999 22.0 51.104099 22.0 57.034401 103.0 59.0112 36.0 59.013901 573.0 59.283798 22.0 67.018898 30.0 70.631699 24.0 71.013901 441.0 73.029503 86.0 74.976799 27.0 78.959099 64.0 83.013901 45.0 85.029602 194.0 89.024498 763.0 90.450302 28.0 91.4618 35.0 96.969704 35.0 99.008904 29.0 99.025902 25.0 101.024399 193.0 113.024696 125.0 119.034698 34.0 122.089897 26.0 125.060303 29.0 130.443695 27.0 139.076706 113.0 161.045105 54.0 167.071396 32.0 170.539703 27.0 179.706604 27.0 182.037201 77.0 183.045502 138.0 183.102707 167.0 185.024796 50.0 211.039398 47.0 225.113403 74.0 227.035294 999.0 233.066895 51.0 251.077393 658.0 255.003693 24.0 255.030106 762.0 255.4207 34.0 284.03299 709.0 285.042389 143.0 287.150909 41.0 417.0849 257.0 417.176392 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348523 PEPMASS=342.612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.5563 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348523 SCANS=26984 41.002602 59.0 43.018299 89.0 44.0196 30.0 44.995602 119.0 55.016499 30.0 56.0238 30.0 56.996799 59.0 59.011101 999.0 60.014 119.0 69.032799 59.0 71.013199 569.0 71.8041 30.0 72.017403 419.0 72.809097 30.0 73.026299 714.0 74.0326 148.0 75.031097 30.0 80.019699 30.0 81.032402 89.0 82.036201 59.0 83.012802 148.0 84.0159 89.0 85.028801 89.0 86.030899 30.0 87.007401 89.0 89.0233 599.0 90.025902 172.0 95.012199 30.0 97.028297 373.0 98.030403 180.0 101.022301 687.0 102.026199 409.0 113.023697 187.0 114.025497 119.0 115.043701 59.0 116.037697 59.0 119.034599 89.0 120.0411 30.0 125.017403 30.0 126.026604 30.0 131.035706 119.0 132.036606 59.0 144.036102 59.0 149.041 30.0 161.046707 59.0 162.046997 59.0 179.057404 30.0 180.061096 30.0 221.058899 59.0 222.071396 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348524 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 14.0146 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348524 SCANS=26985 59.012402 445.0 83.023598 31.0 92.992401 48.0 93.032997 12.0 93.069702 12.0 95.048798 20.0 107.048798 12.0 109.028099 128.0 109.064598 80.0 112.984299 74.0 119.048897 80.0 121.028198 117.0 122.036102 59.0 123.0438 14.0 135.044006 73.0 136.015503 12.0 136.982498 124.0 137.022995 20.0 137.059601 634.0 138.053497 27.0 138.063797 32.0 148.015305 15.0 152.916397 27.0 166.026093 999.0 167.029495 52.0 180.923798 11.0 180.973007 20.0 181.013901 13.0 181.049805 685.0 181.084793 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348525 PEPMASS=866.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Bis(3,4-dihydroxyphenyl)-4-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol (delta mass: 2.9896 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090891:PF5_ESI_R-2-A_MS2_AC8-22_M1_1-10_01_4322:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348525 SCANS=26986 125.027 94.0 137.026703 80.0 149.025696 25.0 161.027496 131.0 245.082199 31.0 272.234802 26.0 279.246613 33.0 285.046997 256.0 286.047089 62.0 287.058014 158.0 288.053802 55.0 289.076202 999.0 290.083008 159.0 298.703613 28.0 299.059113 251.0 300.063507 31.0 304.665985 33.0 323.447601 30.0 341.554291 35.0 346.386414 24.0 380.735107 29.0 382.005188 25.0 405.083893 28.0 407.079407 132.0 411.077301 896.0 412.081787 286.0 413.084412 47.0 425.097198 71.0 447.080688 107.0 448.073303 29.0 450.094696 26.0 451.103607 241.0 452.111115 82.0 541.084778 49.0 554.134216 33.0 559.096924 131.0 560.088318 78.0 573.106201 239.0 574.105774 55.0 575.119202 74.0 577.142029 36.0 595.928406 31.0 693.125488 81.0 694.137878 43.0 695.123413 31.0 711.138489 205.0 712.151001 93.0 863.183899 128.0 864.185913 34.0 865.182007 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348526 PEPMASS=435.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 67.8906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348526 SCANS=26987 51.597 11.0 56.339298 11.0 57.9478 12.0 59.012199 59.0 65.0047 13.0 66.148003 12.0 81.128899 12.0 96.958397 65.0 115.041702 14.0 121.027901 42.0 126.903603 999.0 133.028305 20.0 134.035995 152.0 149.059494 514.0 152.994202 16.0 158.036301 64.0 173.044403 15.0 173.059494 310.0 177.967697 14.0 198.413605 14.0 202.026001 24.0 217.049896 254.0 218.930603 192.0 220.672195 14.0 277.202698 15.0 292.104004 21.0 301.145111 29.0 315.255493 18.0 367.118805 55.0 374.991089 21.0 375.185913 31.0 376.968506 63.0 389.26889 20.0 435.009705 733.0 435.207703 51.0 435.319702 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348527 PEPMASS=845.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 670.539 Da; putative annotation: N/A; putative formula: C40H78O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348527 SCANS=26988 59.012798 213.0 59.927299 20.0 68.994499 35.0 71.012802 162.0 72.991997 23.0 75.007797 62.0 81.976097 21.0 83.012604 24.0 83.992798 20.0 84.818001 23.0 85.028503 687.0 86.032097 38.0 87.007698 42.0 89.023499 26.0 95.013 173.0 99.007797 98.0 100.932899 23.0 103.0028 70.0 109.318398 19.0 112.984802 56.0 113.014099 33.0 113.023399 999.0 114.026901 68.0 115.003502 25.0 115.919998 45.0 125.0242 25.0 143.033997 22.0 175.024002 105.0 221.721603 55.0 241.188599 33.0 241.217194 999.0 242.220596 157.0 255.233002 113.0 272.035309 29.0 281.937988 22.0 283.264404 793.0 284.267792 154.0 297.279388 114.0 333.857086 22.0 455.022095 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348528 PEPMASS=655.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU024954 5,5-Dimethylbarbituric acid|5,5-dimethyl-1,3-diazinane-2,4,6-trione (delta mass: 500.0725 Da; putative annotation: N/A; putative formula: C24H16N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348528 SCANS=26989 57.975201 32.0 64.006203 49.0 65.014 19.0 65.9981 999.0 66.729698 14.0 76.944504 16.0 79.0299 174.0 82.807701 15.0 88.249901 15.0 97.016701 19.0 98.024696 24.0 109.004402 24.0 110.0121 65.0 115.134102 15.0 121.029297 110.0 125.035599 79.0 128.6203 14.0 140.022598 62.0 142.972595 61.0 155.046097 135.0 164.950394 26.0 171.023193 24.0 172.010696 20.0 176.227203 17.0 201.012299 19.0 207.358902 107.0 218.183594 17.0 221.261993 18.0 424.57489 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348529 PEPMASS=268.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:3918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348529 SCANS=26990 57.570202 41.0 63.155701 43.0 65.651199 45.0 66.030296 60.0 66.0336 999.0 66.241699 47.0 67.624001 49.0 69.930099 201.0 81.3993 49.0 86.063904 39.0 96.778603 91.0 110.023201 170.0 157.101196 51.0 180.101898 828.0 197.022507 61.0 224.092499 100.0 268.085114 62.0 268.162598 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348530 PEPMASS=611.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Luteolin 7-glucuronide (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348530 SCANS=26991 57.033199 27.0 59.012501 91.0 71.012398 51.0 72.991699 21.0 75.007401 46.0 85.028 269.0 87.007301 29.0 89.023003 39.0 95.012398 80.0 99.007401 87.0 103.002197 23.0 113.023003 321.0 115.001999 14.0 117.017998 38.0 129.017899 21.0 135.043701 15.0 139.002594 11.0 149.023193 124.0 152.010193 14.0 175.023697 33.0 213.054703 10.0 239.034393 16.0 267.029785 16.0 285.040009 999.0 286.043488 48.0 435.072296 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348531 PEPMASS=335.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 147.9938 Da; putative annotation: N/A; putative formula: C5HN4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348531 SCANS=26992 59.0144 61.0 62.292301 17.0 71.014603 45.0 72.6092 18.0 83.014198 28.0 96.993401 19.0 98.917702 18.0 99.009499 23.0 100.040398 31.0 111.009697 29.0 114.949699 56.0 126.950996 32.0 129.020096 132.0 130.944794 56.0 135.205505 19.0 142.947296 23.0 144.045807 33.0 144.961304 99.0 146.940796 25.0 154.946106 32.0 156.960297 102.0 164.873505 16.0 170.942505 44.0 171.945999 25.0 173.082993 33.0 184.953903 44.0 187.052994 63.0 188.949799 44.0 198.935898 35.0 216.982407 29.0 229.018997 64.0 241.063599 49.0 243.114105 19.0 289.03949 168.0 291.055511 999.0 291.118103 21.0 291.140289 30.0 335.0513 45.0 335.174713 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348532 PEPMASS=637.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 462.3706 Da; putative annotation: N/A; putative formula: C29H50O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098339_n:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348532 SCANS=26993 57.032902 48.0 59.009499 23.0 59.012299 323.0 71.009201 15.0 71.012299 200.0 72.991402 31.0 73.027802 24.0 75.007202 304.0 76.852402 12.0 79.955902 13.0 85.028 561.0 87.007202 102.0 89.022903 79.0 95.012299 187.0 96.958702 20.0 99.007301 237.0 101.022903 24.0 103.002197 80.0 111.006599 14.0 112.983704 12.0 113.022903 999.0 115.002197 62.0 116.263496 13.0 117.017998 96.0 121.027603 15.0 125.095802 53.0 126.903503 20.0 129.0177 82.0 149.097 14.0 157.013306 38.0 163.075195 779.0 171.101105 21.0 175.023697 150.0 187.097107 30.0 194.164001 12.0 209.078201 65.0 209.117905 14.0 223.096207 23.0 224.248596 15.0 225.113007 17.0 265.148102 39.0 347.188995 16.0 349.116486 14.0 446.343109 16.0 461.364105 111.0 491.911194 15.0 503.751404 15.0 545.446472 15.0 619.389221 21.0 637.396606 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348533 PEPMASS=239.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200510_neg_1:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348533 SCANS=26994 81.032997 35.0 83.048599 91.0 85.027802 45.0 87.043602 35.0 95.048599 96.0 96.958504 999.0 97.027901 55.0 97.064301 53.0 99.007301 32.0 107.048599 50.0 109.028 43.0 109.064301 106.0 111.043602 66.0 113.022903 34.0 113.059303 33.0 121.064499 45.0 123.043602 56.0 123.080101 117.0 125.059196 83.0 127.075203 51.0 133.064697 48.0 133.101105 40.0 135.080093 110.0 137.059296 87.0 138.999802 219.0 139.075104 40.0 149.096207 43.0 151.039001 43.0 151.075104 217.0 151.111496 376.0 153.015701 138.0 153.091202 53.0 159.101196 76.0 163.075195 41.0 167.031403 74.0 167.069901 58.0 167.106598 48.0 171.065094 136.0 177.055893 34.0 177.091003 253.0 177.126099 37.0 179.069199 95.0 181.047806 65.0 195.065399 136.0 195.101807 610.0 195.137802 44.0 221.081207 88.0 239.057205 391.0 239.092194 843.0 239.126907 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348534 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348534 SCANS=26995 59.012501 999.0 67.017502 166.0 68.996803 100.0 69.033096 182.0 69.7733 398.0 71.012398 537.0 73.028297 101.0 85.028503 96.0 89.023102 186.0 93.033302 132.0 95.012299 180.0 96.780502 124.0 97.028198 92.0 101.023003 277.0 113.023201 133.0 115.699799 87.0 121.028099 121.0 121.064301 135.0 123.043503 136.0 124.579002 84.0 127.038498 691.0 135.043503 110.0 137.023193 188.0 138.016693 82.0 139.001694 101.0 153.054092 148.0 165.018295 312.0 165.054199 270.0 179.033005 89.0 181.070694 176.0 188.931198 88.0 195.065002 552.0 199.089401 81.0 239.054993 194.0 250.335007 79.0 255.278793 84.0 258.63739 100.0 271.063293 101.0 388.516815 106.0 389.108795 198.0 421.131287 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348535 PEPMASS=688.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 347.1325 Da; putative annotation: N/A; putative formula: C13H21N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348535 SCANS=26996 59.0131 11.0 71.011703 18.0 73.027199 11.0 89.021599 25.0 97.027901 46.0 101.021797 128.0 102.027199 14.0 113.024803 11.0 115.035698 11.0 119.0326 14.0 143.033707 121.0 144.037201 25.0 160.548798 11.0 161.044296 999.0 162.046295 235.0 163.046097 11.0 179.054703 311.0 180.060303 84.0 263.076508 41.0 264.080414 29.0 265.079407 11.0 281.088409 11.0 282.095398 11.0 341.106689 81.0 342.114502 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348536 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 72.032 Da; putative annotation: N/A; putative formula: C2H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC02_Hilic_neg:scan:5375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348536 SCANS=26997 61.986599 35.0 71.014999 85.0 82.030602 122.0 84.046204 21.0 88.039803 58.0 99.052399 67.0 107.025597 81.0 109.038902 211.0 111.029503 24.0 114.053902 12.0 115.003799 180.0 126.051201 63.0 127.049202 999.0 128.035507 133.0 138.037399 40.0 146.958801 54.0 147.892197 41.0 153.065704 21.0 155.084396 223.0 156.949295 28.0 174.058197 59.0 178.919998 15.0 180.947495 106.0 183.135498 114.0 199.066193 95.0 199.083206 32.0 207.033905 121.0 224.867493 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348537 PEPMASS=605.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 442.2001 Da; putative annotation: N/A; putative formula: C26H34O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348537 SCANS=26998 59.012299 808.0 63.054001 22.0 69.033203 48.0 71.012299 186.0 72.991699 43.0 73.028 142.0 81.033203 34.0 85.028198 146.0 89.022903 211.0 91.862801 22.0 91.867302 27.0 94.753899 22.0 95.012497 351.0 95.049004 95.0 101.023003 243.0 103.038696 155.0 112.984497 29.0 113.023399 50.0 119.033798 79.0 122.879303 23.0 127.039497 40.0 137.060196 28.0 145.049103 33.0 147.080795 79.0 153.402405 22.0 159.080902 37.0 163.060394 50.0 177.090897 171.0 191.070694 687.0 203.1073 59.0 204.078995 34.0 219.064697 38.0 221.081894 112.0 229.349899 22.0 255.138306 33.0 299.129303 27.0 323.201111 29.0 333.185486 44.0 341.216492 23.0 351.197205 87.0 351.24469 26.0 367.175598 476.0 377.17511 48.0 395.186707 150.0 419.207001 68.0 463.198303 219.0 497.25769 47.0 515.263184 174.0 541.24469 102.0 559.254822 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348538 PEPMASS=269.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 127.105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348538 SCANS=26999 57.4151 60.0 62.222198 52.0 74.708298 63.0 81.158203 71.0 93.279999 76.0 123.080399 233.0 140.350906 86.0 141.990997 177.0 143.578506 76.0 146.144806 67.0 151.068405 76.0 153.163895 63.0 156.990494 65.0 157.057999 63.0 163.1129 270.0 164.050293 78.0 169.507996 69.0 169.879105 45.0 174.7686 58.0 179.104797 47.0 179.783905 65.0 185.945694 63.0 188.0755 80.0 195.007004 73.0 199.876007 80.0 201.004807 60.0 204.182007 69.0 205.093094 153.0 207.110199 263.0 207.613297 65.0 208.102402 67.0 211.029694 63.0 215.408005 71.0 216.053894 58.0 218.061401 73.0 225.115204 999.0 226.119797 121.0 227.0383 65.0 241.077896 63.0 244.7034 43.0 259.050812 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348539 PEPMASS=311.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 167.0222 Da; putative annotation: N/A; putative formula: C2H2N9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348539 SCANS=27000 50.962101 10.0 78.919502 47.0 80.917503 64.0 146.962204 15.0 156.930695 40.0 158.928802 24.0 166.067398 16.0 167.071198 101.0 174.957397 28.0 183.013901 190.0 184.022003 66.0 184.925903 24.0 186.923599 26.0 193.055298 13.0 195.066696 105.0 197.029205 12.0 215.053299 11.0 216.019699 15.0 223.172195 10.0 229.030899 14.0 230.035294 51.0 231.043503 148.0 266.017303 87.0 266.85141 110.0 267.020813 999.0 267.19989 17.0 292.831085 15.0 310.841614 145.0 311.010712 21.0 311.171814 971.0 311.189392 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348540 PEPMASS=337.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 168.188 Da; putative annotation: N/A; putative formula: C12H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:5702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348540 SCANS=27001 57.5173 16.0 64.779404 15.0 65.002899 58.0 66.955002 15.0 67.018501 83.0 68.997902 31.0 69.034302 91.0 71.013603 33.0 72.992798 44.0 77.729797 17.0 78.011002 55.0 79.0186 24.0 79.9571 78.0 81.0345 26.0 82.005699 17.0 83.013802 70.0 91.468597 14.0 95.013802 58.0 95.952202 32.0 96.583298 17.0 96.960098 292.0 96.993301 14.0 97.029404 79.0 106.005898 116.0 107.013901 24.0 110.000999 67.0 111.008698 418.0 111.013 28.0 123.008698 226.0 124.016502 345.0 125.0243 999.0 127.0037 185.0 136.9879 259.0 139.003601 455.0 140.011398 650.0 153.4272 15.0 154.998596 32.0 169.014099 51.0 177.943405 15.0 212.607193 14.0 221.472504 16.0 232.026993 17.0 232.730103 16.0 292.651001 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348541 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 6.3755 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S047:scan:12105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348541 SCANS=27002 119.048599 50.0 120.019897 60.0 124.040802 122.0 135.044601 349.0 137.097595 130.0 151.114304 146.0 153.127304 45.0 163.113403 233.0 169.122803 320.0 170.131699 191.0 173.056305 72.0 181.0914 173.0 181.125 319.0 182.039902 50.0 182.124695 25.0 195.1073 77.0 213.078598 121.0 213.090805 108.0 213.113205 999.0 213.128799 55.0 213.1586 80.0 213.995895 54.0 214.117096 200.0 215.004898 295.0 215.128296 639.0 216.120193 215.0 216.998001 27.0 217.102005 80.0 218.088104 228.0 219.068497 54.0 219.125702 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348542 PEPMASS=629.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 288.1566 Da; putative annotation: N/A; putative formula: C18H26O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348542 SCANS=27003 59.0168 37.0 71.0131 14.0 73.033401 26.0 83.014603 107.0 101.025703 46.0 113.0243 21.0 130.090607 12.0 132.020203 14.0 133.029007 91.0 134.0354 12.0 135.042892 20.0 143.029495 12.0 159.026398 40.0 160.540604 14.0 161.023407 999.0 161.043594 147.0 161.074097 17.0 162.025208 38.0 179.035294 46.0 206.050095 16.0 221.060593 10.0 233.102798 58.0 248.052307 12.0 250.259094 12.0 250.360992 20.0 251.112396 795.0 251.165298 26.0 252.113007 14.0 255.316406 11.0 293.122009 17.0 317.124603 14.0 323.095612 67.0 335.134613 268.0 336.140015 19.0 341.112305 44.0 367.081787 34.0 383.124115 104.0 384.133209 17.0 425.146515 10.0 468.245789 15.0 527.134827 29.0 587.166626 147.0 629.154297 17.0 629.180115 102.0 629.283203 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348543 PEPMASS=239.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,5E)-3,5,7-Trimethylocta-2,5-dienedioic acid (delta mass: 27.9933 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:3213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348543 SCANS=27004 99.081497 38.0 123.118103 33.0 139.112701 37.0 151.076294 18.0 151.113098 32.0 154.992798 15.0 167.107803 999.0 177.092194 19.0 178.993896 17.0 193.087006 66.0 195.066299 15.0 195.101593 45.0 211.097595 157.0 238.998596 21.0 239.057404 30.0 239.092499 78.0 239.129196 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348544 PEPMASS=361.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 102.07 Da; putative annotation: N/A; putative formula: C4H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348544 SCANS=27005 52.255501 50.0 52.374699 54.0 57.594898 52.0 62.080101 65.0 69.033096 57.0 71.012802 130.0 78.9179 256.0 78.957901 307.0 80.915901 158.0 80.964302 69.0 85.028702 107.0 87.007698 177.0 89.023598 84.0 92.9272 148.0 94.924301 91.0 96.959099 999.0 96.968803 132.0 98.060204 82.0 98.955101 121.0 101.023697 129.0 110.975098 267.0 113.024399 86.0 127.774902 62.0 138.970093 92.0 152.996002 64.0 158.934402 70.0 162.839096 82.0 170.046097 75.0 190.283295 71.0 206.790497 94.0 215.353897 66.0 216.086899 63.0 218.867905 194.0 240.877594 128.0 241.005798 69.0 250.740707 96.0 253.5513 79.0 259.016602 74.0 281.758606 107.0 287.927399 212.0 289.9245 103.0 325.115997 105.0 361.044189 422.0 361.087402 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348545 PEPMASS=400.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 202.1396 Da; putative annotation: N/A; putative formula: C11H22OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348545 SCANS=27006 74.0233 13.0 80.049103 18.0 81.033096 88.0 82.028397 488.0 82.036499 30.0 82.952599 122.0 83.0317 134.0 84.007797 14.0 84.043999 46.0 84.949699 191.0 85.028099 64.0 85.047501 14.0 86.023399 13.0 86.031403 14.0 88.039101 16.0 92.049103 53.0 93.052498 23.0 94.028397 144.0 95.031799 52.0 98.0233 37.0 98.059502 25.0 107.0364 51.0 108.044197 999.0 109.028198 24.0 109.041199 25.0 109.047501 483.0 110.023499 40.0 110.0597 41.0 111.026802 16.0 111.043701 13.0 111.063103 20.0 112.039001 291.0 113.042397 95.0 114.054497 18.0 116.070396 13.0 124.039101 69.0 125.042397 39.0 126.054703 59.0 127.058296 23.0 128.033997 14.0 136.039093 995.0 137.042603 603.0 139.087006 15.0 198.039902 115.0 199.043396 77.0 209.117294 20.0 217.123398 26.0 244.156296 14.0 251.128601 19.0 400.232391 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348546 PEPMASS=651.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 305.0409 Da; putative annotation: Cytidine 5'-monophosphate; putative formula: C9H12N3O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348546 SCANS=27007 78.957603 999.0 96.968201 914.0 110.0345 34.0 134.046005 715.0 135.049103 11.0 158.924301 69.0 174.979095 26.0 192.989899 35.0 211.000504 283.0 214.012604 33.0 272.95639 28.0 304.03479 19.0 322.044098 58.0 328.044006 24.0 346.054901 21.0 384.00061 17.0 571.134888 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348547 PEPMASS=813.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.2598 Da; putative annotation: Crocin 3; putative formula: C32H42O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348547 SCANS=27008 57.033798 30.0 59.0131 393.0 61.9655 20.0 64.412697 22.0 71.013199 324.0 71.057701 27.0 72.992203 22.0 73.028801 57.0 75.450699 25.0 83.013397 27.0 85.029099 106.0 86.374802 54.0 87.008102 33.0 89.024002 312.0 91.888496 36.0 91.893204 32.0 95.013603 40.0 101.0243 275.0 104.389297 27.0 107.357903 27.0 113.024498 223.0 119.035103 115.0 125.0242 76.0 143.035004 66.0 149.045593 27.0 161.045898 54.0 174.850601 29.0 179.0569 125.0 193.952393 28.0 221.066406 138.0 406.693695 29.0 562.875671 28.0 615.281372 87.0 676.694824 28.0 775.794922 31.0 777.339905 999.0 813.316101 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348548 PEPMASS=443.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 294.1467 Da; putative annotation: Thymol-beta-D-glucoside; putative formula: C16H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:3979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348548 SCANS=27009 51.5788 77.0 51.989899 72.0 52.710999 78.0 55.0327 67.0 59.012501 888.0 69.033302 92.0 70.501503 132.0 70.504799 160.0 71.012497 999.0 71.878502 82.0 73.028 116.0 75.007401 79.0 85.028099 115.0 85.219498 81.0 89.023003 789.0 89.288002 82.0 99.924698 119.0 101.023003 242.0 107.311897 69.0 111.447899 73.0 113.022903 97.0 116.927101 121.0 125.022697 322.0 131.033203 138.0 149.0439 161.0 149.095596 976.0 158.679398 90.0 163.0755 207.0 191.054199 134.0 216.184906 76.0 229.004898 89.0 233.065598 304.0 286.252899 90.0 293.088013 290.0 311.149811 111.0 351.025208 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348549 PEPMASS=374.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.1939 Da; putative annotation: N/A; putative formula: C12H25NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348549 SCANS=27010 52.5536 57.0 59.0135 143.0 62.479 65.0 71.013702 155.0 85.029297 393.0 90.382896 63.0 92.065498 100.0 94.687798 66.0 95.013901 89.0 98.268204 75.0 103.003998 80.0 113.024399 999.0 114.027603 296.0 144.077393 79.0 175.024994 177.0 193.034897 204.0 193.963501 73.0 194.037903 134.0 197.118393 499.0 198.122406 753.0 318.479095 79.0 357.971497 108.0 366.53891 94.0 374.163696 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348550 PEPMASS=1099.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Jasminoside (delta mass: 550.1604 Da; putative annotation: N/A; putative formula: C26H31O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E2_BE2_01_3268:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348550 SCANS=27011 89.025299 12.0 101.021797 15.0 113.0243 28.0 117.034897 39.0 119.050003 22.0 121.029297 29.0 135.043503 11.0 145.029099 264.0 147.044601 172.0 149.060394 20.0 151.075302 12.0 161.0242 23.0 161.048203 14.0 163.040497 34.0 165.019394 66.0 177.055893 999.0 178.058395 28.0 179.058105 51.0 195.067001 170.0 221.046097 657.0 222.048904 69.0 237.075104 16.0 401.110687 69.0 549.161377 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348551 PEPMASS=1273.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 652.2366 Da; putative annotation: N/A; putative formula: C31H40O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3062:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348551 SCANS=27012 101.019302 27.0 119.049599 128.0 134.039505 32.0 138.332108 26.0 145.028198 415.0 147.051895 31.0 149.072601 19.0 161.067505 56.0 163.039902 383.0 164.043594 23.0 175.035797 157.0 177.060699 113.0 178.060303 24.0 178.993301 30.0 181.319305 19.0 189.093002 234.0 190.097 37.0 191.068298 50.0 193.050003 175.0 195.061493 41.0 205.048599 376.0 206.058197 38.0 207.060394 53.0 235.061493 662.0 236.070496 17.0 238.068893 20.0 248.991898 22.0 249.012604 29.0 253.043304 25.0 259.032013 25.0 265.069885 999.0 278.110901 27.0 281.063904 16.0 295.083099 268.0 295.142395 112.0 299.028107 64.0 307.077087 48.0 307.098999 51.0 324.7052 25.0 325.091888 627.0 350.977386 28.0 355.107086 224.0 356.110687 25.0 541.237183 32.0 621.237793 174.0 622.23999 69.0 638.774719 14.0 651.214722 36.0 652.264587 20.0 1112.970825 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348552 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 93.1414 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project02_P1_A_2950a9b9-04c0-475f-9843-eac6a7f21c65_L_026_NEG_29Mar17_Lola-WCSH7906:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348552 SCANS=27013 86.991501 33.0 111.121201 72.0 112.972 28.0 129.195404 18.0 139.052399 48.0 149.228302 54.0 154.999405 24.0 170.677399 24.0 183.074905 36.0 185.0392 25.0 188.0401 41.0 193.095398 58.0 193.719299 35.0 197.119003 33.0 205.148697 62.0 213.1465 50.0 215.117096 58.0 218.026993 82.0 222.990402 62.0 226.167404 91.0 229.142593 28.0 237.297607 119.0 239.256195 38.0 241.107101 31.0 248.255707 36.0 249.314407 121.0 251.101898 37.0 253.325897 48.0 255.095901 21.0 265.079498 70.0 266.294891 23.0 267.158295 999.0 268.125885 30.0 269.249115 100.0 273.049896 78.0 275.180298 194.0 279.227295 66.0 281.355408 41.0 283.239502 279.0 293.373505 836.0 301.10611 21.0 311.154297 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348553 PEPMASS=358.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 207.0534 Da; putative annotation: N/A; putative formula: C10H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348553 SCANS=27014 59.012798 661.0 61.987301 278.0 66.033897 58.0 71.012802 745.0 73.028397 249.0 74.023697 479.0 83.012901 78.0 85.028503 295.0 87.007797 233.0 88.039398 235.0 89.023499 313.0 99.007797 114.0 101.023399 823.0 113.023399 351.0 115.002701 215.0 116.070602 58.0 124.039497 65.0 127.050797 132.0 128.034393 381.0 132.029495 96.0 138.054901 62.0 146.0448 67.0 151.063202 90.0 152.070801 999.0 159.029602 58.0 161.044998 141.0 164.070908 122.0 166.087296 93.0 172.097305 94.0 178.086594 199.0 185.056396 174.0 187.108597 60.0 188.071198 62.0 196.062103 136.0 206.082001 539.0 224.093506 105.0 229.119995 69.0 240.135605 69.0 242.151199 290.0 243.133301 146.0 286.093811 86.0 286.140198 86.0 314.124908 384.0 314.1698 98.0 340.106598 231.0 340.148712 72.0 340.187012 195.0 358.113708 602.0 358.158112 202.0 358.201385 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348554 PEPMASS=787.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 608.2684 Da; putative annotation: N/A; putative formula: C41H40N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:10431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348554 SCANS=27015 52.854599 40.0 59.013199 374.0 60.124401 44.0 60.226799 45.0 60.2747 45.0 64.669403 43.0 67.142899 48.0 71.013397 297.0 72.889503 49.0 74.512604 41.0 78.127197 48.0 83.212097 42.0 84.980797 43.0 85.029198 70.0 85.553902 43.0 87.008698 93.0 87.576202 47.0 89.024101 361.0 101.0242 330.0 108.575996 44.0 110.759201 57.0 113.024597 210.0 117.970596 55.0 119.035004 82.0 119.390297 47.0 125.024399 124.0 131.035004 50.0 135.045303 60.0 161.0457 87.0 165.128693 208.0 169.014404 94.0 180.545593 51.0 183.138901 999.0 184.142593 149.0 203.143997 50.0 221.067093 81.0 224.251099 55.0 227.128296 235.0 228.043594 164.0 235.082397 49.0 300.999207 107.0 311.88559 54.0 378.906891 58.0 390.803101 61.0 408.462311 53.0 451.388 56.0 456.811005 53.0 472.86319 68.0 642.734314 53.0 718.207275 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348555 PEPMASS=727.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 548.53 Da; putative annotation: N/A; putative formula: C34H69N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348555 SCANS=27016 59.0126 375.0 60.0158 10.0 71.012604 254.0 72.016098 16.0 87.007401 32.0 89.023201 569.0 90.026703 41.0 101.0233 425.0 102.026398 38.0 113.023399 209.0 114.027 17.0 119.033997 294.0 120.037804 22.0 131.034195 51.0 143.034195 100.0 144.038101 22.0 149.045197 29.0 161.0448 142.0 162.049103 24.0 179.055405 196.0 180.058807 33.0 279.231293 53.0 280.235809 30.0 281.247803 26.0 282.251007 19.0 283.261993 27.0 284.266693 22.0 305.248596 19.0 306.248993 33.0 307.254608 23.0 564.530823 34.0 565.537598 158.0 727.594116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348556 PEPMASS=839.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 660.4116 Da; putative annotation: N/A; putative formula: C44H56N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348556 SCANS=27017 59.012798 518.0 61.117802 42.0 61.120998 41.0 61.196701 50.0 62.777699 46.0 69.033699 71.0 71.012802 323.0 73.028603 57.0 80.964203 60.0 82.519501 45.0 85.028603 85.0 87.007896 83.0 89.023499 309.0 97.064796 46.0 97.222099 43.0 101.023499 269.0 113.023499 187.0 116.363602 45.0 116.367599 44.0 119.033997 118.0 123.080597 198.0 125.023598 130.0 125.059799 75.0 141.0914 299.0 143.034393 56.0 143.070602 999.0 145.783203 44.0 158.081802 58.0 161.044998 98.0 176.270493 56.0 179.055603 77.0 179.179306 44.0 185.081604 158.0 187.097397 82.0 201.112396 56.0 202.108505 299.0 203.091995 104.0 221.066803 53.0 235.082504 94.0 255.233093 736.0 256.236389 77.0 267.197998 43.0 271.227295 44.0 276.836914 41.0 303.499298 78.0 303.517487 43.0 397.135712 184.0 415.146393 62.0 573.219971 41.0 839.466003 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348557 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 141.9232 Da; putative annotation: N/A; putative formula: O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348557 SCANS=27018 57.034401 19.0 59.013599 147.0 70.521599 14.0 70.537903 13.0 71.013802 81.0 72.992996 30.0 75.008698 93.0 85.029404 402.0 87.008598 32.0 89.0243 54.0 95.013702 125.0 99.008904 112.0 103.003799 100.0 112.985603 319.0 113.016296 41.0 113.024399 999.0 115.003502 26.0 117.019402 65.0 129.019104 64.0 138.414001 16.0 141.092194 865.0 145.871506 17.0 157.014099 21.0 175.024704 161.0 180.972504 18.0 193.035904 146.0 299.254913 16.0 316.985809 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348558 PEPMASS=800.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.533 Da; putative annotation: N/A; putative formula: C38H71NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090006:Yeast_dd_neg_2_lipid_2D_RP_HILIC:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348558 SCANS=27019 59.013599 217.0 71.013702 279.0 73.959198 146.0 89.0242 999.0 101.0243 238.0 113.0243 258.0 119.034401 573.0 179.055695 191.0 189.743103 144.0 215.249496 237.0 226.166306 145.0 231.896896 157.0 304.352814 858.0 305.95871 151.0 357.014404 149.0 574.520081 847.0 671.805176 203.0 754.584473 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348559 PEPMASS=515.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 340.2244 Da; putative annotation: N/A; putative formula: C19H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348559 SCANS=27020 71.012199 79.0 72.991501 33.0 73.028 28.0 75.007103 115.0 75.215897 18.0 85.027802 376.0 87.007202 64.0 87.043404 207.0 89.022697 37.0 95.012299 105.0 99.007301 80.0 101.023201 23.0 103.001999 46.0 113.022797 588.0 113.059303 51.0 115.002296 33.0 115.038498 804.0 117.017899 64.0 129.0177 35.0 175.024307 104.0 193.0345 58.0 205.160004 19.0 291.072113 999.0 321.207703 74.0 499.232697 21.0 515.242981 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348560 PEPMASS=247.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 18.0801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348560 SCANS=27021 59.012402 69.0 71.012299 30.0 72.007599 13.0 73.0392 26.0 74.023201 107.0 78.957497 392.0 84.043701 12.0 88.039001 22.0 89.022797 58.0 96.967903 999.0 101.022797 118.0 102.054298 110.0 110.983498 46.0 113.033798 49.0 115.0019 19.0 115.085899 55.0 118.049202 231.0 119.033302 153.0 128.033493 334.0 132.028305 42.0 135.028 21.0 141.065094 112.0 144.065002 17.0 145.096405 29.0 146.044006 106.0 149.0439 19.0 150.054306 13.0 152.993607 36.0 154.998306 58.0 159.075699 180.0 170.043396 34.0 171.004807 58.0 173.008408 35.0 185.054993 257.0 185.092499 22.0 188.054703 40.0 189.085999 14.0 203.066803 76.0 203.1017 197.0 209.064697 64.0 210.999405 148.0 211.078201 24.0 218.020203 10.0 219.716904 12.0 229.044495 31.0 229.081497 101.0 230.020905 161.0 247.046906 183.0 247.091705 544.0 247.126297 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348561 PEPMASS=291.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 126.05 Da; putative annotation: N/A; putative formula: C7H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348561 SCANS=27022 57.0331 70.0 59.012402 121.0 63.961102 126.0 69.033096 74.0 71.012398 75.0 71.031898 62.0 72.991699 81.0 73.705704 34.0 73.981697 58.0 74.989601 999.0 79.767097 39.0 80.963501 45.0 87.007103 52.0 89.005203 124.0 93.033203 55.0 97.2146 35.0 109.027901 75.0 111.007004 61.0 119.048599 274.0 121.027496 66.0 125.033997 91.0 133.027496 45.0 135.981903 76.0 136.979904 60.0 136.989899 670.0 141.065903 56.0 149.023193 63.0 159.043594 35.0 173.059906 106.0 185.060196 54.0 203.071304 52.0 206.019806 60.0 217.048996 159.0 247.061096 83.0 273.080811 69.0 291.0177 54.0 291.050507 742.0 291.095398 590.0 291.14389 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348562 PEPMASS=721.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 542.3101 Da; putative annotation: N/A; putative formula: C29H50O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348562 SCANS=27023 59.0116 24.0 59.013302 215.0 69.229599 23.0 71.0112 15.0 71.013496 142.0 73.029198 20.0 83.013802 22.0 85.029404 28.0 87.008797 59.0 89.024399 285.0 95.013802 10.0 97.029701 33.0 101.024597 245.0 113.024597 132.0 116.928596 16.0 119.035202 109.0 125.024597 104.0 131.035004 16.0 133.050598 11.0 139.0401 11.0 143.035004 62.0 149.045395 16.0 161.0457 65.0 179.056396 71.0 217.072098 10.0 221.066895 26.0 235.082596 151.0 253.093201 31.0 263.077515 15.0 277.217499 999.0 287.077515 29.0 305.088287 32.0 323.099213 10.0 397.13559 827.0 415.14621 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348563 PEPMASS=695.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 60.0129 Da; putative annotation: N/A; putative formula: C2H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:8114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348563 SCANS=27024 51.977901 40.0 53.8246 38.0 57.824501 42.0 58.1441 44.0 59.012901 66.0 61.797699 55.0 62.227402 45.0 65.256401 42.0 65.279404 37.0 65.300697 41.0 84.090202 46.0 85.0653 190.0 95.904503 42.0 97.965599 54.0 101.546402 50.0 125.024399 293.0 134.036804 54.0 161.024094 77.0 168.006195 62.0 169.014008 999.0 179.034393 62.0 193.014206 76.0 193.050598 76.0 211.024994 196.0 219.489197 52.0 251.858398 51.0 256.098907 47.0 271.045593 156.0 271.059601 66.0 279.439392 51.0 295.047211 80.0 300.998993 103.0 302.747711 59.0 313.05661 290.0 358.514008 53.0 415.958405 55.0 416.779907 51.0 465.067413 145.0 659.12262 80.0 681.293518 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348564 PEPMASS=655.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 314.0998 Da; putative annotation: N/A; putative formula: C14H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run563:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348564 SCANS=27025 89.0215 11.0 89.024399 195.0 101.024399 101.0 113.024498 73.0 119.035103 134.0 123.045197 21.0 125.024597 14.0 131.035095 32.0 143.035004 47.0 147.909103 10.0 147.918304 18.0 147.927795 15.0 149.045593 27.0 161.0457 84.0 179.056198 420.0 202.078796 222.0 202.096497 15.0 202.101105 25.0 221.066696 71.0 263.077301 60.0 285.098114 699.0 313.057404 13.0 323.098389 49.0 341.108887 110.0 447.150787 324.0 485.151093 29.0 609.203003 999.0 655.208496 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348565 PEPMASS=333.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-hydroxy-16-oxoserrulat-14-en-19-oic acid (delta mass: 3.9829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348565 SCANS=27026 89.261002 29.0 103.023697 21.0 143.051605 119.0 145.070007 62.0 147.073502 23.0 157.071304 36.0 159.080994 999.0 160.089996 229.0 161.096298 346.0 162.097 28.0 163.031006 20.0 171.053101 17.0 173.067505 92.0 174.069199 101.0 175.076599 419.0 176.083405 84.0 177.052399 43.0 178.066696 22.0 187.083694 181.0 188.095001 61.0 189.062302 19.0 189.123993 41.0 191.071396 44.0 192.086502 26.0 201.094299 31.0 203.074707 81.0 204.075699 27.0 215.101395 25.0 227.143799 62.0 251.1418 25.0 255.139801 27.0 257.19281 251.0 258.196686 60.0 267.181396 56.0 268.185608 21.0 269.156311 40.0 270.150513 27.0 271.144104 18.0 283.144806 21.0 285.185303 562.0 286.188599 154.0 287.200195 201.0 288.210999 25.0 289.2146 538.0 290.217407 100.0 329.167999 50.0 331.196594 31.0 332.189392 19.0 333.204895 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348566 PEPMASS=631.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 452.1879 Da; putative annotation: N/A; putative formula: C26H25N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348566 SCANS=27027 52.134499 42.0 59.012501 379.0 61.9869 48.0 71.012398 447.0 74.196098 51.0 77.091499 46.0 77.253601 48.0 77.971497 44.0 85.027802 114.0 87.007301 53.0 88.145203 54.0 89.023003 590.0 101.023003 475.0 102.129097 56.0 102.279198 56.0 108.020203 69.0 109.028099 257.0 112.173599 54.0 113.023399 312.0 119.0336 265.0 120.735497 57.0 121.5662 57.0 138.504395 56.0 143.034103 59.0 152.234604 51.0 153.018204 999.0 161.044403 83.0 179.055496 124.0 181.810898 62.0 221.066101 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348567 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100597 Piperacillin|Pentcillin|Pipracil|Pipril (delta mass: 8.8442 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095323:UNIFAL_T_ESIn_030:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348567 SCANS=27028 96.960098 30.0 173.035004 27.0 175.050201 19.0 190.032394 62.0 192.974197 67.0 225.067795 28.0 233.038605 999.0 233.080307 48.0 234.041107 133.0 235.035706 54.0 238.075394 48.0 239.082901 45.0 270.124115 175.0 271.126801 29.0 287.084808 46.0 287.610596 34.0 288.617706 51.0 314.11441 17.0 330.091095 681.0 330.140503 17.0 331.093811 134.0 332.090088 47.0 349.048615 26.0 353.177887 22.0 374.080902 27.0 375.111603 30.0 379.194305 18.0 381.20929 20.0 386.134888 44.0 387.184113 33.0 396.062714 24.0 411.183197 67.0 415.214386 21.0 427.178314 56.0 464.112 105.0 465.114899 20.0 472.163513 16.0 478.262299 21.0 480.277893 38.0 486.092194 26.0 496.273285 17.0 498.287415 18.0 511.290192 66.0 512.294312 18.0 516.154419 160.0 517.156921 41.0 518.226379 67.0 518.7276 33.0 519.314026 31.0 523.253418 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348568 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 118.0414 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348568 SCANS=27029 71.013496 26.0 85.029404 26.0 89.024101 11.0 95.014 16.0 101.024696 25.0 108.0215 103.0 109.029503 106.0 113.025002 16.0 117.034798 19.0 123.009003 18.0 152.011398 317.0 153.019394 161.0 161.045898 12.0 300.028412 42.0 301.035889 11.0 315.072205 167.0 407.662292 11.0 433.115204 999.0 433.24411 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348569 PEPMASS=613.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 434.1187 Da; putative annotation: N/A; putative formula: C17H18N6O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348569 SCANS=27030 51.245201 27.0 52.776901 25.0 59.013 100.0 61.080002 27.0 61.1092 24.0 62.737 26.0 62.780201 25.0 64.133003 39.0 71.012802 78.0 72.716103 27.0 87.008102 67.0 89.0233 239.0 91.838799 28.0 101.023399 141.0 113.023697 93.0 119.034401 102.0 120.417603 31.0 122.857903 32.0 125.023499 42.0 143.034195 80.0 161.044998 103.0 179.055206 109.0 221.066101 78.0 253.0923 73.0 263.078491 61.0 273.0271 34.0 302.43399 35.0 303.362213 43.0 317.053986 103.0 340.447205 29.0 397.136108 112.0 415.144196 69.0 494.151794 31.0 577.198975 999.0 613.173279 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348570 PEPMASS=295.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 86.0379 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348570 SCANS=27031 51.028 16.0 55.023998 32.0 57.001499 32.0 57.035801 28.0 58.839901 22.0 59.0168 999.0 59.0424 31.0 60.019501 47.0 71.014999 265.0 73.0299 13.0 75.0093 24.0 83.015404 47.0 85.029503 149.0 87.012398 19.0 89.0252 193.0 95.015198 56.0 97.025703 15.0 101.021797 28.0 102.027 11.0 113.024803 57.0 114.028397 12.0 115.058899 16.0 119.032204 44.0 133.050095 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348571 PEPMASS=318.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 136.0476 Da; putative annotation: N/A; putative formula: C3H8N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348571 SCANS=27032 59.014099 64.0 74.025299 27.0 82.0299 38.0 89.024399 88.0 98.025497 124.0 99.055702 21.0 100.041901 10.0 109.013397 33.0 115.004898 33.0 124.039398 70.0 128.032394 71.0 129.0392 12.0 131.049606 48.0 131.083694 48.0 132.029205 36.0 141.066101 37.0 145.061401 50.0 146.046494 50.0 149.072296 83.0 152.0755 38.0 152.083496 19.0 164.082306 60.0 166.047699 148.0 166.100494 121.0 172.005905 14.0 172.108902 82.0 173.094193 27.0 182.090805 105.0 190.099396 14.0 196.059601 87.0 200.101196 74.0 202.123703 30.0 211.035004 60.0 212.080307 15.0 212.102798 15.0 220.108994 69.0 239.105392 48.0 246.111496 49.0 256.132599 75.0 264.055695 17.0 270.072113 17.0 274.103699 52.0 282.071289 35.0 282.087799 70.0 300.080292 45.0 300.118286 999.0 318.08609 74.0 318.105591 56.0 318.131805 19.0 318.144287 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348572 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 298.0478 Da; putative annotation: N/A; putative formula: C16H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348572 SCANS=27033 57.0326 27.0 59.011799 605.0 61.9865 25.0 71.011803 398.0 71.016403 76.0 72.991203 23.0 73.027298 48.0 83.012001 61.0 83.048599 32.0 85.027298 129.0 85.033203 21.0 87.006699 20.0 89.022499 307.0 89.0289 35.0 93.033203 46.0 95.012497 34.0 99.007301 23.0 101.0224 367.0 101.030098 35.0 106.040604 78.0 113.023399 161.0 119.033501 133.0 121.064598 36.0 147.046097 32.0 147.081207 125.0 149.059998 275.0 151.002106 28.0 161.024307 31.0 163.076599 45.0 189.092102 23.0 190.095001 21.0 242.020706 23.0 243.031494 199.0 257.047485 66.0 270.019196 32.0 271.02359 213.0 285.041199 151.0 286.047913 47.0 295.133514 35.0 296.136993 66.0 297.150299 142.0 299.018799 83.0 300.027496 57.0 314.045288 386.0 314.145111 38.0 315.051788 99.0 315.162109 999.0 476.201599 84.0 477.102295 410.0 477.208099 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348573 PEPMASS=182.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 72.9677 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:3917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348573 SCANS=27034 80.197701 79.0 80.963699 295.0 94.915497 706.0 101.023102 76.0 108.898102 154.0 110.034302 102.0 112.493797 75.0 112.9842 202.0 113.0345 76.0 115.919403 359.0 124.894096 92.0 125.042099 75.0 125.301498 76.0 130.360001 92.0 136.893204 216.0 138.905594 311.0 139.002396 999.0 156.054703 98.0 182.995804 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348574 PEPMASS=945.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 766.5619 Da; putative annotation: N/A; putative formula: C46H70N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348574 SCANS=27035 59.014 999.0 59.023701 31.0 59.825699 29.0 61.2645 31.0 66.148201 30.0 67.622902 27.0 69.197601 30.0 71.014099 498.0 74.066803 36.0 78.657898 31.0 85.0299 54.0 89.024597 550.0 101.024597 416.0 113.024902 270.0 118.206001 33.0 119.035301 253.0 127.001801 81.0 141.017807 104.0 143.035294 50.0 160.197205 32.0 161.046097 39.0 179.056198 148.0 179.259903 35.0 241.218094 42.0 255.233902 86.0 295.265411 134.0 316.536896 34.0 345.017212 31.0 361.753296 28.0 637.276123 38.0 765.552002 103.0 945.615112 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348575 PEPMASS=343.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 32.0835 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:10455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348575 SCANS=27036 59.012901 44.0 62.026001 30.0 83.049599 999.0 83.770103 30.0 84.053101 71.0 85.028999 29.0 91.3843 32.0 91.698898 28.0 91.9133 67.0 93.034103 225.0 93.4636 28.0 94.037399 41.0 95.049797 66.0 105.812202 33.0 107.441597 28.0 109.029297 71.0 113.060501 31.0 121.029297 395.0 121.065903 32.0 121.323097 31.0 123.081497 155.0 125.097198 38.0 141.091904 66.0 147.045197 96.0 153.877197 28.0 154.458099 28.0 169.014099 107.0 171.102493 323.0 176.035202 39.0 179.107605 63.0 189.091904 433.0 190.095398 60.0 195.877502 28.0 201.113098 902.0 202.116394 107.0 205.086807 235.0 206.090897 39.0 209.118103 45.0 211.134293 52.0 217.087601 47.0 225.149307 69.0 225.975006 37.0 237.113007 203.0 255.158997 44.0 307.191986 31.0 311.129211 123.0 322.087585 83.0 326.976593 41.0 343.154785 417.0 343.212189 604.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348576 PEPMASS=261.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 18.9886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P44:scan:4320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348576 SCANS=27037 129.723602 185.0 141.070099 944.0 201.041 999.0 217.086502 980.0 242.088303 185.0 249.7229 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348577 PEPMASS=961.684 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 782.6277 Da; putative annotation: N/A; putative formula: C46H86O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:2827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348577 SCANS=27038 56.1343 25.0 58.2061 26.0 58.3894 29.0 59.012501 999.0 71.012398 537.0 72.399101 30.0 87.007797 43.0 87.473999 31.0 88.480202 32.0 89.023003 974.0 97.742798 31.0 101.023201 975.0 113.023102 229.0 119.033699 765.0 130.6082 31.0 131.033493 50.0 131.635696 34.0 143.034393 61.0 179.054993 131.0 188.004395 30.0 249.429993 34.0 577.760315 32.0 623.059204 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348578 PEPMASS=477.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.2536 Da; putative annotation: N/A; putative formula: C21H35O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1062M_20210325_8wk_RBG:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348578 SCANS=27039 57.033501 12.0 59.012798 61.0 71.012703 35.0 75.007698 29.0 78.957901 14.0 85.028397 150.0 87.007599 11.0 95.012703 57.0 99.007599 50.0 103.002502 31.0 113.023201 418.0 115.002502 13.0 117.018204 26.0 129.018097 18.0 140.010696 14.0 157.013306 11.0 175.023804 143.0 196.037094 38.0 197.040298 14.0 214.527298 16.0 279.2323 131.0 280.235596 430.0 300.20401 11.0 301.216492 999.0 477.24939 41.0 477.280304 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348579 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:8:scan:4767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348579 SCANS=27040 71.014198 18.0 72.3554 15.0 87.009399 107.0 93.0354 417.0 108.992104 21.0 113.026199 18.0 135.045593 531.0 137.024506 999.0 138.157806 13.0 152.575897 13.0 179.033096 392.0 192.988098 17.0 205.008102 19.0 207.029099 194.0 208.371506 15.0 216.989304 18.0 225.013596 17.0 244.984497 35.0 264.990295 32.0 317.767609 16.0 323.100494 59.0 344.134094 15.0 368.979401 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348580 PEPMASS=766.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 587.4687 Da; putative annotation: N/A; putative formula: C33H66NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P4_NEG:scan:7573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348580 SCANS=27041 56.332199 24.0 59.0126 315.0 69.1922 22.0 71.012497 157.0 71.044197 45.0 72.991699 26.0 74.995399 22.0 78.957802 66.0 79.956001 25.0 81.174103 48.0 87.960503 22.0 89.023102 104.0 91.270699 22.0 101.023102 79.0 105.545898 23.0 110.974297 95.0 113.0233 61.0 119.033302 46.0 179.055405 58.0 211.205704 37.0 341.573914 28.0 508.5401 27.0 527.216187 28.0 550.486206 134.0 568.495422 52.0 730.547119 999.0 730.678284 44.0 731.552185 75.0 766.523987 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348581 PEPMASS=559.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 384.3409 Da; putative annotation: N/A; putative formula: C27H44O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348581 SCANS=27042 57.0331 87.0 59.012402 30.0 61.987 139.0 69.033203 21.0 71.012497 74.0 75.007401 31.0 75.872299 14.0 77.331001 15.0 78.353203 19.0 80.963799 20.0 81.552902 17.0 83.012703 27.0 85.028099 849.0 85.999397 20.0 86.5485 17.0 87.007401 43.0 92.661598 90.0 95.012604 257.0 97.028 20.0 112.015297 397.0 113.023201 719.0 128.4991 17.0 129.018295 101.0 142.978394 18.0 152.994202 24.0 157.013504 157.0 277.217712 80.0 279.234009 999.0 283.266907 28.0 284.268707 103.0 306.009003 17.0 356.011414 17.0 443.352692 27.0 457.89209 18.0 474.335602 24.0 497.475098 41.0 499.303497 22.0 541.465088 28.0 559.365112 392.0 559.474426 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348582 PEPMASS=483.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 276.0999 Da; putative annotation: N/A; putative formula: C15H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool5_20230523061637:scan:3860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348582 SCANS=27043 53.5994 51.0 58.568901 38.0 62.652302 49.0 69.715698 39.0 71.427002 41.0 74.857597 39.0 77.616798 44.0 85.841103 41.0 87.007797 50.0 93.033501 411.0 131.327393 44.0 135.044205 685.0 137.023407 999.0 137.0354 53.0 138.026306 53.0 144.885696 43.0 163.038193 59.0 179.034607 375.0 183.055695 52.0 207.029297 96.0 220.103104 281.0 265.3974 54.0 272.569794 47.0 285.218994 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348583 PEPMASS=797.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 69.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_20_NEG_fotoquimica_escuro_controle2_30min:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348583 SCANS=27044 140.012894 14.0 196.038498 17.0 267.271301 17.0 280.356506 17.0 281.249786 999.0 282.253204 618.0 446.304993 73.0 447.308197 62.0 464.312988 144.0 465.31839 132.0 728.560974 54.0 729.561279 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348584 PEPMASS=365.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 186.1252 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348584 SCANS=27045 57.033199 33.0 59.012501 953.0 61.658699 27.0 63.655701 29.0 70.161003 95.0 71.012497 284.0 73.028 81.0 75.007301 79.0 85.027901 48.0 89.023003 194.0 93.033203 57.0 96.780502 32.0 96.9589 45.0 97.579903 33.0 101.023201 163.0 113.022797 108.0 119.033302 88.0 119.0485 98.0 125.094498 32.0 131.035995 41.0 132.044205 46.0 143.0327 38.0 161.043594 57.0 179.054306 39.0 179.925293 31.0 199.050201 77.0 203.127197 57.0 237.061005 61.0 271.073212 54.0 305.160004 75.0 365.13559 56.0 365.181702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348585 PEPMASS=365.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348585 SCANS=27046 55.017899 11.0 57.033699 13.0 59.012901 50.0 71.012802 34.0 72.991997 26.0 73.028503 41.0 75.007698 27.0 81.0336 15.0 81.255798 12.0 83.012802 31.0 83.0494 18.0 85.028503 81.0 87.007698 999.0 87.012703 17.0 87.044098 27.0 89.023201 16.0 89.059601 23.0 95.013 13.0 97.028503 54.0 99.007797 27.0 99.043999 22.0 101.023499 69.0 101.059402 15.0 109.028503 24.0 111.007301 17.0 111.044296 28.0 112.039398 11.0 113.0233 37.0 113.0597 15.0 115.039101 25.0 123.044296 24.0 125.0242 19.0 127.039101 30.0 129.018707 21.0 139.0392 18.0 143.033493 20.0 157.050201 15.0 160.841507 283.0 162.837906 16.0 164.835098 30.0 205.660797 12.0 209.917496 45.0 220.681702 19.0 220.708099 40.0 321.147888 17.0 328.9534 21.0 329.12439 20.0 347.128204 12.0 365.107513 92.0 365.1362 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348586 PEPMASS=300.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 71.0403 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_11:scan:7156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348586 SCANS=27047 59.012699 51.0 71.012703 60.0 78.958 803.0 85.028397 70.0 95.012802 29.0 96.968498 93.0 99.007599 15.0 103.002701 12.0 110.023598 16.0 111.018997 999.0 112.022301 11.0 113.0233 137.0 117.018204 12.0 120.968597 21.0 138.979202 25.0 150.979004 11.0 160.961594 15.0 164.0345 21.0 175.024002 15.0 176.935104 11.0 180.906693 44.0 190.972397 14.0 192.990097 42.0 198.917297 263.0 207.976501 35.0 211.000793 60.0 214.972397 18.0 216.927704 14.0 229.983505 12.0 240.927994 73.0 252.928101 37.0 254.990799 51.0 262.011688 20.0 276.972809 95.0 280.0224 11.0 283.994202 32.0 290.968414 19.0 294.938995 18.0 294.983398 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348587 PEPMASS=949.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 770.4087 Da; putative annotation: N/A; putative formula: C39H62O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348587 SCANS=27048 53.200401 17.0 55.017899 32.0 57.033901 32.0 59.010101 33.0 59.013199 999.0 66.2967 20.0 71.0131 837.0 73.029297 133.0 73.051003 18.0 73.435097 17.0 78.901299 18.0 82.943901 16.0 83.013496 106.0 85.0289 245.0 87.008499 141.0 89.0242 489.0 95.013397 39.0 99.0093 38.0 99.0448 24.0 101.0243 530.0 113.024597 386.0 113.621803 20.0 117.323997 21.0 119.034798 92.0 124.799103 20.0 131.035095 121.0 140.131897 21.0 161.046097 154.0 221.066803 41.0 337.325012 21.0 371.548004 22.0 462.925598 23.0 472.529297 22.0 605.373596 21.0 616.385925 24.0 668.656006 24.0 949.457214 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348588 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 124.089 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_E3:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348588 SCANS=27049 50.380001 62.0 59.013199 999.0 67.067398 72.0 71.013298 134.0 71.9813 67.0 72.992401 108.0 73.028801 116.0 74.647697 63.0 83.783302 68.0 85.029198 95.0 87.007797 86.0 87.0448 245.0 93.128502 79.0 95.049797 79.0 97.065498 91.0 99.044899 168.0 101.061096 88.0 111.044998 101.0 112.423401 84.0 115.040199 199.0 119.271698 82.0 119.789001 90.0 123.081802 107.0 125.060898 120.0 128.827393 112.0 137.060394 99.0 141.092499 143.0 149.097 91.0 167.071396 94.0 167.107697 185.0 171.102097 401.0 185.117798 90.0 193.123795 100.0 211.098404 112.0 211.134201 99.0 213.113998 102.0 229.143997 264.0 231.123199 135.0 237.114197 284.0 255.123703 136.0 273.134888 566.0 273.166595 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348589 PEPMASS=641.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 326.0984 Da; putative annotation: N/A; putative formula: C12H18N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096826_n:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348589 SCANS=27050 59.012299 43.0 71.012497 37.0 73.027397 26.0 75.007103 48.0 79.671097 34.0 87.007103 35.0 89.022903 833.0 95.048103 32.0 108.020401 162.0 109.028099 180.0 121.028297 55.0 125.022797 36.0 135.007904 33.0 139.694397 31.0 151.0392 46.0 152.0103 917.0 153.018204 428.0 153.054703 49.0 163.0401 32.0 167.033905 90.0 175.096405 581.0 175.110703 45.0 182.020493 44.0 183.029007 276.0 197.044998 192.0 207.819595 35.0 288.262695 37.0 304.123199 37.0 315.073395 62.0 327.073395 186.0 341.088715 146.0 373.130493 96.0 418.122101 40.0 433.151489 284.0 451.124207 91.0 495.114502 999.0 530.004822 35.0 595.187073 40.0 609.634216 37.0 641.172791 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348590 PEPMASS=481.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 302.1393 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348590 SCANS=27051 57.033001 209.0 59.009701 68.0 59.012402 999.0 65.016998 52.0 67.840897 58.0 71.012398 331.0 73.028099 61.0 85.027802 106.0 85.277298 68.0 85.4739 51.0 89.023102 312.0 99.043701 76.0 101.022903 174.0 121.310799 53.0 122.831902 52.0 128.375793 65.0 139.751205 53.0 149.514603 69.0 157.113495 52.0 161.045395 56.0 239.179092 58.0 255.404297 56.0 272.108795 71.0 277.130707 80.0 301.072998 87.0 306.919403 59.0 331.119598 103.0 337.150787 577.0 374.979187 58.0 379.163788 286.0 381.339996 56.0 434.719086 61.0 481.19101 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348591 PEPMASS=456.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 113.0483 Da; putative annotation: L-Hydroxyproline - 30.0 eV; putative formula: C5H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:10187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348591 SCANS=27052 44.998402 92.0 59.014 430.0 71.014099 153.0 85.0299 77.0 89.024597 228.0 101.024803 196.0 107.095802 46.0 112.040298 63.0 113.024696 72.0 119.0354 76.0 136.040298 127.0 161.045898 75.0 182.082993 48.0 248.115204 185.0 410.167297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348592 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ357852 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 300.0849 Da; putative annotation: N/A; putative formula: C16H17N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348592 SCANS=27053 53.9604 21.0 56.627602 20.0 59.012299 66.0 67.887901 23.0 71.012199 73.0 72.991501 24.0 73.027802 46.0 75.361 24.0 78.952301 24.0 78.957397 30.0 85.027901 34.0 89.022797 73.0 92.666397 25.0 93.032898 179.0 94.623001 26.0 96.795799 26.0 99.007004 35.0 100.1399 22.0 101.023102 57.0 113.023201 51.0 121.028397 59.0 123.044197 33.0 136.0159 48.0 137.023102 930.0 138.030807 77.0 151.039001 54.0 153.017593 41.0 153.054596 118.0 163.893494 24.0 165.055206 51.0 167.034103 209.0 179.033707 71.0 181.049698 34.0 182.020798 396.0 191.034103 36.0 195.065796 72.0 197.044495 999.0 208.970703 24.0 209.0448 77.0 209.954803 26.0 239.057297 38.0 281.066315 457.0 331.078308 34.0 479.110901 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348593 PEPMASS=377.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP023712 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1702_Naive_spleen_P79_2_20200815070458:scan:88 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348593 SCANS=27054 52.513302 76.0 59.6507 79.0 69.709396 397.0 71.0084 250.0 73.024803 92.0 78.954803 999.0 87.005898 442.0 89.0215 82.0 92.926201 136.0 94.923599 108.0 96.537201 160.0 96.968597 858.0 108.9011 270.0 115.002701 240.0 124.006699 392.0 133.013596 643.0 135.030304 157.0 147.028595 146.0 161.044296 162.0 167.020401 532.0 168.989395 93.0 179.056198 170.0 184.984604 145.0 191.019608 206.0 209.888306 84.0 221.065796 122.0 241.012802 132.0 252.322495 86.0 339.325897 87.0 372.094696 91.0 377.086487 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348594 PEPMASS=353.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 185.0259 Da; putative annotation: N/A; putative formula: C6H7N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_27_HILICneg:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348594 SCANS=27055 66.010002 116.0 100.454002 23.0 122.0364 60.0 144.057495 73.0 149.001999 82.0 154.062897 99.0 168.057693 75.0 200.047699 40.0 205.160507 99.0 209.019806 29.0 227.056702 110.0 229.070404 48.0 241.075195 60.0 242.0793 33.0 257.105988 80.0 267.114014 26.0 293.288788 33.0 297.158112 35.0 310.059204 28.0 321.069885 26.0 322.070007 52.0 323.065704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348595 PEPMASS=526.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 305.9431 Da; putative annotation: N/A; putative formula: C15H-2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:6022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348595 SCANS=27056 55.017399 34.0 57.032902 23.0 58.004501 13.0 58.028301 22.0 59.012299 920.0 71.012299 135.0 78.957298 37.0 82.028198 17.0 83.012199 56.0 85.027802 102.0 89.022697 287.0 95.011902 16.0 100.038696 999.0 100.901398 11.0 101.022697 607.0 101.041496 16.0 110.914803 11.0 110.939201 382.0 113.022697 254.0 116.970497 23.0 119.023598 21.0 119.033203 420.0 119.055199 11.0 141.015503 10.0 142.048904 73.0 152.994202 11.0 157.0121 108.0 160.059494 97.0 179.387802 11.0 220.080902 48.0 220.941498 19.0 262.091797 12.0 268.960785 505.0 304.93631 52.0 374.614807 10.0 490.047089 23.0 526.025024 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348596 PEPMASS=581.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 238.0645 Da; putative annotation: N/A; putative formula: C16H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14026:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348596 SCANS=27057 50.489899 48.0 51.811298 46.0 58.953499 51.0 59.010502 47.0 59.012798 630.0 71.012703 254.0 71.339104 54.0 77.010902 65.0 85.019203 63.0 86.608597 60.0 89.023598 368.0 91.650703 117.0 95.5158 58.0 101.023399 189.0 113.023399 105.0 119.033997 162.0 136.016006 72.0 148.016205 171.0 151.039001 173.0 153.055206 185.0 161.045807 67.0 163.027206 100.0 163.039703 999.0 167.083298 71.0 170.350906 94.0 172.111801 63.0 179.055695 146.0 179.070496 83.0 181.0504 156.0 191.341995 67.0 193.050797 356.0 209.060501 72.0 211.061493 303.0 218.513702 68.0 235.392807 77.0 244.186798 74.0 249.057907 82.0 269.081787 116.0 275.504608 83.0 280.076202 146.0 295.098694 108.0 343.120087 156.0 355.118713 343.0 373.129913 612.0 535.184021 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348597 PEPMASS=519.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1521 Da; putative annotation: N/A; putative formula: C12H28N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348597 SCANS=27058 57.033199 91.0 59.010201 50.0 59.012501 540.0 62.910999 47.0 71.012398 511.0 72.9916 334.0 73.028 102.0 75.007301 466.0 85.028099 688.0 87.007202 226.0 89.023003 177.0 95.0121 69.0 99.007599 117.0 101.023003 113.0 103.002296 82.0 112.997704 57.0 113.023003 770.0 114.798401 57.0 131.033493 156.0 143.847595 62.0 152.824203 66.0 167.070999 94.0 193.034393 115.0 253.795502 66.0 256.453613 74.0 339.850494 68.0 341.954712 55.0 488.276306 64.0 519.187622 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348598 PEPMASS=255.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 90.0522 Da; putative annotation: N/A; putative formula: CH6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S2_W1:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348598 SCANS=27059 59.0149 139.0 68.012398 30.0 108.033997 75.0 135.0569 504.0 147.041702 88.0 165.067795 999.0 165.102997 46.0 255.135193 116.0 255.233795 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348599 PEPMASS=270.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 59.9677 Da; putative annotation: N/A; putative formula: CH2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_03:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348599 SCANS=27060 58.030499 38.0 59.014599 147.0 61.988701 14.0 79.957901 14.0 96.008904 55.0 98.025597 29.0 107.061699 15.0 113.073303 90.0 122.0606 23.0 123.020599 38.0 124.040298 15.0 124.076302 21.0 131.035095 13.0 139.087997 11.0 141.031097 12.0 149.071701 77.0 150.056396 50.0 151.051193 601.0 152.056793 47.0 165.067596 85.0 167.081299 104.0 180.117401 13.0 192.076508 68.0 210.024002 20.0 210.088196 999.0 270.042694 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348600 PEPMASS=261.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 67.9901 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:629182 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348600 SCANS=27061 76.606796 18.0 106.535103 60.0 109.027 16.0 109.262001 11.0 119.050598 82.0 121.032204 71.0 122.033501 67.0 122.068199 29.0 125.051903 30.0 133.025497 14.0 137.0242 63.0 140.259506 19.0 145.066299 151.0 146.064194 23.0 147.040604 16.0 148.239807 14.0 160.054306 13.0 162.064499 27.0 165.0177 65.0 165.054504 14.0 173.064804 10.0 174.033401 83.0 175.039902 140.0 189.056503 123.0 190.058502 15.0 193.007706 15.0 202.0271 88.0 206.054092 27.0 217.050903 999.0 217.106796 10.0 217.478699 23.0 218.055405 141.0 219.026001 10.0 233.046494 31.0 246.019806 57.0 261.041504 70.0 261.108795 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348601 PEPMASS=403.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dehydrodicaffeic acid dilactone (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348601 SCANS=27062 69.0345 22.0 96.960098 32.0 97.029503 16.0 107.013901 13.0 108.021698 31.0 109.029503 626.0 109.033997 22.0 109.036003 18.0 119.050301 21.0 121.029602 32.0 123.045197 33.0 125.024399 51.0 129.034607 37.0 131.050293 14.0 135.008804 15.0 135.045197 21.0 137.024506 17.0 146.037399 36.0 147.045197 363.0 151.003693 13.0 152.011597 32.0 158.037399 41.0 159.029694 14.0 159.045197 999.0 159.052795 18.0 159.057007 20.0 161.060806 13.0 175.039993 19.0 202.078796 64.0 202.095901 16.0 202.100693 10.0 242.058395 13.0 243.066299 54.0 251.071503 12.0 252.0793 41.0 268.074188 24.0 269.082001 391.0 357.061707 80.0 403.17981 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348602 PEPMASS=227.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sebacic acid (delta mass: 25.9774 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A5M_rep2:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348602 SCANS=27063 68.995598 14.0 111.0812 11.0 112.985397 12.0 137.097397 16.0 139.113098 999.0 139.118393 20.0 139.122803 13.0 139.125397 10.0 142.992401 15.0 165.0923 35.0 183.102402 74.0 209.082199 21.0 227.092499 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348603 PEPMASS=278.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 88.8795 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:Blank_Post_03-03:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348603 SCANS=27064 56.312599 58.0 57.601398 58.0 60.5672 51.0 68.416801 49.0 84.568703 65.0 86.183098 69.0 87.881203 58.0 91.913498 98.0 91.9692 59.0 92.778397 58.0 106.217201 58.0 107.638702 57.0 115.920799 135.0 120.662201 66.0 123.7845 60.0 150.113998 72.0 157.087097 64.0 165.708801 59.0 174.478394 63.0 213.007401 58.0 214.914505 147.0 226.872696 67.0 232.924805 999.0 233.924698 161.0 234.920395 378.0 237.345703 61.0 253.762299 55.0 253.848907 74.0 278.82251 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348604 PEPMASS=543.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 368.2556 Da; putative annotation: N/A; putative formula: C18H28N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348604 SCANS=27065 57.033699 67.0 57.246498 66.0 59.013 364.0 61.378502 70.0 62.961102 81.0 67.4916 95.0 71.0131 277.0 75.008102 474.0 85.028999 615.0 87.008202 91.0 89.024002 125.0 91.912697 257.0 95.013496 146.0 99.008499 198.0 103.003403 110.0 106.267998 106.0 106.426804 102.0 108.876602 82.0 110.422203 83.0 111.991997 86.0 112.985603 129.0 113.0242 999.0 130.071396 89.0 169.014008 141.0 175.024796 155.0 195.139404 132.0 249.060593 114.0 267.07251 196.0 275.201691 211.0 286.202606 104.0 293.211914 536.0 473.634003 108.0 533.478271 96.0 543.280029 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348605 PEPMASS=531.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 272.175 Da; putative annotation: N/A; putative formula: C14H20N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:5107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348605 SCANS=27066 51.467899 48.0 78.959 369.0 96.969597 205.0 96.977097 13.0 138.980194 108.0 148.949799 30.0 241.011795 138.0 259.02179 28.0 287.104401 10.0 301.15741 257.0 343.167511 228.0 369.132111 19.0 411.140289 12.0 445.198608 65.0 463.209991 999.0 521.268494 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348606 PEPMASS=279.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 59.8484 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348606 SCANS=27067 41.997501 74.0 58.007999 63.0 58.8395 63.0 59.011002 999.0 61.990601 74.0 69.07 63.0 75.007797 63.0 83.011299 63.0 89.021797 221.0 96.018799 63.0 96.9589 63.0 100.034203 368.0 101.024803 221.0 105.030197 63.0 119.031303 221.0 123.900703 147.0 140.107697 63.0 140.620499 63.0 140.917297 63.0 182.029099 63.0 195.025299 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348607 PEPMASS=1151.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanicoside B (delta mass: 196.0758 Da; putative annotation: N/A; putative formula: C9H13N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:18221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348607 SCANS=27068 92.926697 42.0 94.923798 18.0 102.955803 26.0 104.953003 11.0 110.974701 42.0 112.984596 19.0 117.033401 451.0 118.037003 24.0 119.049103 99.0 119.945702 13.0 121.027802 12.0 129.974899 15.0 134.036102 18.0 145.028503 999.0 146.032303 65.0 150.031296 31.0 160.015594 27.0 161.023697 18.0 163.039597 82.0 165.054199 20.0 175.039093 35.0 187.038696 11.0 193.0504 17.0 335.816589 10.0 809.227112 58.0 810.234619 31.0 955.266907 58.0 956.268188 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348608 PEPMASS=561.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348608 SCANS=27069 71.013298 23.0 81.034302 30.0 83.049896 471.0 85.029297 11.0 93.034401 45.0 101.024498 19.0 109.029503 319.0 111.045197 215.0 113.024399 24.0 121.029602 49.0 123.045197 451.0 127.040001 20.0 134.037399 73.0 137.024506 329.0 145.029602 13.0 149.060898 19.0 155.035095 507.0 160.016693 138.0 161.0457 30.0 173.045593 17.0 175.039993 459.0 191.072098 13.0 193.050598 210.0 205.123306 17.0 235.061005 40.0 285.099304 19.0 299.076691 32.0 317.088013 19.0 405.118591 69.0 423.128693 107.0 455.119995 15.0 561.160278 615.0 561.236328 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348609 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:3669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348609 SCANS=27070 59.013 20.0 79.054802 110.0 81.034203 65.0 105.034302 25.0 122.037399 17.0 123.045097 999.0 149.024094 135.0 165.055603 16.0 167.034805 105.0 329.087585 572.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348610 PEPMASS=487.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-monophosphate (delta mass: 165.0557 Da; putative annotation: N/A; putative formula: C5H12NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_cell_15_MSMS:scan:2265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348610 SCANS=27071 60.605598 32.0 77.466698 30.0 78.959 999.0 96.969498 38.0 110.0355 44.0 117.774002 32.0 122.9851 121.0 265.678192 36.0 304.035492 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348611 PEPMASS=593.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one (delta mass: 146.0366 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:11114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348611 SCANS=27072 51.460499 18.0 53.450699 16.0 56.422699 21.0 60.174599 21.0 64.374199 21.0 65.584602 18.0 71.463997 18.0 72.983803 24.0 74.315804 18.0 85.6716 19.0 91.914001 36.0 98.028 21.0 105.983902 22.0 106.205101 24.0 112.985603 43.0 119.050201 40.0 125.396202 21.0 129.847794 23.0 132.847794 25.0 136.771896 22.0 145.029404 57.0 145.752304 24.0 151.003403 144.0 163.040298 34.0 178.998596 96.0 207.565399 22.0 221.598007 22.0 223.070694 21.0 228.740204 24.0 255.030304 74.0 271.024414 191.0 283.351196 24.0 288.269196 24.0 300.027313 999.0 301.034698 721.0 302.038086 134.0 333.924591 23.0 447.09259 153.0 448.097412 37.0 531.437378 25.0 542.655823 24.0 559.510925 24.0 593.128479 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348612 PEPMASS=499.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 320.1475 Da; putative annotation: N/A; putative formula: C17H25N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348612 SCANS=27073 50.5299 22.0 51.003399 23.0 57.701698 20.0 59.013901 999.0 66.575996 22.0 68.995796 79.0 70.733498 22.0 71.013901 265.0 73.029602 165.0 76.043602 23.0 78.9589 23.0 83.013802 37.0 84.958603 26.0 85.029602 101.0 87.044998 35.0 89.024498 74.0 91.457603 21.0 95.013802 42.0 101.0242 177.0 112.985603 32.0 113.024597 93.0 118.389603 27.0 119.071602 77.0 124.016602 43.0 125.024498 26.0 139.039902 68.0 143.035202 31.0 143.190506 31.0 161.045898 129.0 205.404404 29.0 263.11441 257.0 281.124512 687.0 289.758789 31.0 300.03009 35.0 335.553497 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348613 PEPMASS=594.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Iodo-1H-pyrazolo[3,4-c]pyridine (delta mass: 350.2322 Da; putative annotation: N/A; putative formula: C18H30N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200222_DOM_IB_OW_1_neg:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348613 SCANS=27074 53.0336 55.0 53.500099 46.0 57.170502 58.0 60.6068 53.0 68.337502 53.0 70.294197 54.0 70.465698 51.0 72.350403 48.0 73.687202 61.0 82.722298 54.0 96.995598 48.0 101.6483 53.0 106.574501 50.0 115.990997 52.0 126.896698 58.0 126.9048 999.0 127.963303 52.0 149.828201 57.0 150.835495 88.0 156.807693 56.0 209.742798 51.0 225.906693 52.0 236.517197 57.0 243.938004 65.0 272.126495 53.0 406.963409 57.0 412.231598 59.0 441.254089 53.0 466.25769 273.0 485.530487 64.0 594.280518 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348614 PEPMASS=728.533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 549.4772 Da; putative annotation: N/A; putative formula: C35H59N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:8476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348614 SCANS=27075 51.708801 96.0 52.3722 91.0 53.7668 93.0 58.140301 95.0 59.0126 790.0 70.993797 226.0 71.012497 612.0 78.957802 128.0 85.028198 197.0 89.022903 324.0 101.023201 349.0 102.576103 99.0 113.023003 187.0 115.919296 101.0 119.033401 263.0 144.550598 108.0 179.055603 161.0 306.214813 122.0 412.031189 104.0 428.798615 129.0 520.472412 910.0 546.487 104.0 584.99231 121.0 658.715088 125.0 682.523193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348615 PEPMASS=596.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 417.1786 Da; putative annotation: N/A; putative formula: C22H27NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F11:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348615 SCANS=27076 50.306499 55.0 59.013199 543.0 71.013298 403.0 72.204002 67.0 75.094398 59.0 77.833504 64.0 79.364799 83.0 85.029099 103.0 89.024101 559.0 91.916298 85.0 95.144699 66.0 101.0242 162.0 103.502998 81.0 119.035004 137.0 123.419502 80.0 137.024399 121.0 152.048004 123.0 155.707993 83.0 165.057098 75.0 166.063904 321.0 179.055801 89.0 181.0504 219.0 181.087097 485.0 184.539597 82.0 189.491898 76.0 195.066406 390.0 204.512207 76.0 259.019287 73.0 326.163788 83.0 388.154205 81.0 403.172913 82.0 403.66571 76.0 406.163513 207.0 421.186493 999.0 553.230286 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348616 PEPMASS=601.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 422.2329 Da; putative annotation: N/A; putative formula: C25H26N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348616 SCANS=27077 59.014198 999.0 63.516102 24.0 71.014297 343.0 73.030098 140.0 83.014503 47.0 85.030098 64.0 89.025002 442.0 101.024803 277.0 113.025299 260.0 116.929298 91.0 119.035599 225.0 161.046799 51.0 179.056396 40.0 248.186096 23.0 315.039093 40.0 333.044708 32.0 343.025909 60.0 361.0401 604.0 379.049408 58.0 391.047302 115.0 421.058594 277.0 481.083099 52.0 515.160217 30.0 541.264099 164.0 559.285278 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348617 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 98.2037 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project01_P1_A_a298e905-8aa0-4d76-812d-13deac791670_L_015_NEG_09Dec16_Brandi-WCSH8002:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348617 SCANS=27078 113.101997 45.0 119.052399 476.0 127.0755 78.0 139.082703 83.0 141.116501 38.0 165.300903 121.0 185.067902 89.0 189.304703 98.0 201.088806 135.0 239.101196 193.0 240.089203 163.0 241.063293 143.0 265.23999 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348618 PEPMASS=702.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 527.484 Da; putative annotation: N/A; putative formula: C32H66NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep3:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348618 SCANS=27079 75.007202 166.0 77.111198 21.0 78.230698 25.0 85.028 651.0 87.007202 199.0 89.023201 138.0 89.028099 29.0 95.012199 52.0 99.007202 93.0 99.896599 29.0 103.0028 52.0 113.023102 903.0 115.002502 32.0 117.018204 43.0 118.730103 25.0 131.033401 33.0 157.013794 42.0 175.022095 38.0 197.189194 127.0 225.184494 39.0 268.224487 35.0 276.177185 31.0 282.276093 37.0 467.387512 30.0 526.477417 116.0 589.539185 31.0 702.508484 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348619 PEPMASS=301.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 168.115 Da; putative annotation: N/A; putative formula: C10H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:19_AA_ester_V70_F3_phosphite:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348619 SCANS=27080 55.018902 20.0 57.034401 85.0 59.013699 999.0 59.015499 38.0 69.0345 38.0 71.013702 31.0 73.029404 102.0 81.034401 51.0 83.013702 115.0 83.050102 124.0 85.029404 94.0 87.008698 24.0 93.034599 20.0 95.050201 37.0 97.029404 58.0 97.065697 17.0 99.081398 70.0 100.933701 25.0 101.0243 224.0 106.042397 22.0 107.050201 22.0 109.029503 23.0 109.065697 51.0 110.0373 17.0 111.045097 27.0 113.097099 74.0 115.039902 77.0 116.9282 14.0 121.066101 22.0 123.044998 51.0 125.097298 17.0 127.112801 33.0 139.076401 26.0 139.112793 71.0 147.117493 16.0 151.112701 37.0 153.056198 18.0 163.1129 18.0 165.128403 79.0 169.123306 13.0 177.128494 115.0 181.123398 140.0 195.138901 20.0 203.144104 30.0 205.123505 40.0 221.154694 35.0 223.134003 60.0 239.165207 14.0 283.155304 52.0 301.165894 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348620 PEPMASS=652.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 306.0246 Da; putative annotation: Uridine 5'-monophosphate; putative formula: C9H11N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348620 SCANS=27081 78.957603 979.0 91.802101 19.0 96.968201 999.0 111.0187 150.0 134.046005 782.0 158.924194 89.0 174.978806 32.0 192.989807 65.0 211.000595 448.0 214.012802 36.0 272.957092 42.0 305.017609 37.0 323.028015 67.0 328.0448 38.0 346.054901 18.0 384.984009 15.0 437.057007 15.0 572.114075 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348621 PEPMASS=487.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 146.0586 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF84_NEG:scan:4520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348621 SCANS=27082 71.013298 141.0 73.0289 132.0 75.007896 11.0 81.033798 12.0 83.013199 69.0 85.0289 56.0 87.008102 23.0 89.023804 138.0 97.025902 15.0 97.0289 200.0 99.044296 18.0 101.023804 340.0 103.039001 17.0 113.023598 57.0 115.039101 30.0 119.034302 49.0 125.023499 25.0 127.039101 30.0 131.033905 22.0 138.142899 11.0 143.033997 38.0 145.049606 39.0 161.044601 148.0 163.060303 113.0 173.472107 34.0 205.070694 999.0 247.080795 90.0 325.112701 76.0 367.122711 129.0 409.133087 195.0 409.698608 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348622 PEPMASS=683.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.1672 Da; putative annotation: Linearoside (Gentiana); putative formula: C25H28O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348622 SCANS=27083 59.013401 161.0 71.013702 364.0 72.992996 41.0 85.029999 25.0 87.009003 41.0 89.024597 999.0 90.028198 30.0 101.024696 284.0 113.024399 232.0 119.034599 339.0 131.034897 35.0 143.034393 26.0 149.044998 12.0 161.045395 47.0 179.055496 125.0 341.106812 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348623 PEPMASS=1270.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 885.2738 Da; putative annotation: N/A; putative formula: C61H35N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3061:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348623 SCANS=27084 113.0224 16.0 121.029404 37.0 197.212708 19.0 202.883804 14.0 205.031006 13.0 223.074402 19.0 223.953003 13.0 237.057007 15.0 239.071701 39.0 251.067398 11.0 252.078903 153.0 253.913803 17.0 267.06369 198.0 267.098297 130.0 268.039703 14.0 268.100891 31.0 269.042999 23.0 281.099091 21.0 282.089813 43.0 283.031586 11.0 283.061005 49.0 297.11731 14.0 311.053589 547.0 312.060089 46.0 318.383514 17.0 326.080292 91.0 335.705688 17.0 341.103088 999.0 342.1073 94.0 343.110413 42.0 353.116608 11.0 385.089111 144.0 386.102295 52.0 388.273499 17.0 631.187805 14.0 663.381897 36.0 664.388123 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348624 PEPMASS=573.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 112.0527 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:9993 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348624 SCANS=27085 52.5611 48.0 57.837502 56.0 58.125198 50.0 59.013199 106.0 59.659801 52.0 60.361198 50.0 64.387802 50.0 68.118797 60.0 71.013199 79.0 83.049896 510.0 83.950401 52.0 85.007401 57.0 89.024002 91.0 93.801598 60.0 109.029503 145.0 112.985802 140.0 116.511002 66.0 120.644699 58.0 121.029602 324.0 125.024399 72.0 129.051804 62.0 135.045105 98.0 147.045105 107.0 169.014099 171.0 176.047195 72.0 187.076599 223.0 188.048096 196.0 199.077194 83.0 205.087097 799.0 206.090195 75.0 217.087006 396.0 263.488892 65.0 300.998901 98.0 301.144409 317.0 376.168396 70.0 423.181305 999.0 424.184601 261.0 430.512787 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348625 PEPMASS=290.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 91.0492 Da; putative annotation: N/A; putative formula: H5N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH5-0803-NEG:scan:1930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348625 SCANS=27086 78.9599 329.0 96.970299 999.0 97.973099 44.0 138.982101 84.0 139.983902 17.0 199.002899 93.0 200.006607 230.0 229.018494 22.0 230.010406 43.0 290.040588 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348626 PEPMASS=911.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 552.1257 Da; putative annotation: N/A; putative formula: C33H20N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348626 SCANS=27087 72.991699 69.0 109.028099 65.0 123.0438 28.0 133.028198 90.0 135.043793 427.0 136.047104 13.0 137.0233 12.0 147.043793 18.0 149.059494 27.0 151.038803 25.0 159.044006 28.0 160.015594 13.0 161.023193 999.0 161.058502 18.0 162.026505 32.0 177.018097 28.0 178.025803 13.0 179.033905 299.0 187.039093 29.0 193.049698 196.0 197.044601 201.0 203.033905 11.0 221.044693 15.0 231.029205 11.0 241.050201 37.0 243.066101 32.0 255.065903 31.0 267.066406 11.0 269.081696 23.0 271.097107 15.0 277.0495 11.0 295.060486 50.0 297.076385 30.0 321.0401 13.0 339.050507 54.0 341.066315 44.0 359.077209 64.0 373.091614 21.0 457.093994 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348627 PEPMASS=530.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 351.2405 Da; putative annotation: N/A; putative formula: C20H33NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098478_n:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348627 SCANS=27088 56.446701 44.0 59.012299 522.0 67.988197 45.0 71.012299 408.0 83.157303 42.0 85.027901 87.0 86.5438 47.0 89.022797 581.0 101.022903 565.0 113.022903 275.0 119.033302 290.0 143.867798 48.0 161.043701 55.0 179.055695 65.0 189.898895 55.0 200.134796 49.0 200.153793 50.0 259.790588 56.0 292.228485 80.0 322.238007 72.0 325.184998 225.0 326.187286 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348628 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:7688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348628 SCANS=27089 59.0131 176.0 71.0131 126.0 73.028702 11.0 85.028999 18.0 89.023903 140.0 91.9133 11.0 95.013496 11.0 101.024101 90.0 112.985497 10.0 113.0243 63.0 119.034798 43.0 125.0243 22.0 134.031906 11.0 134.037201 343.0 135.040604 31.0 141.019501 13.0 147.044907 59.0 148.052795 25.0 149.060501 227.0 150.063904 29.0 151.0401 16.0 160.016296 116.0 173.060394 21.0 175.039795 563.0 176.048599 145.0 176.071594 11.0 177.019104 13.0 178.026901 56.0 191.071198 463.0 192.043106 11.0 192.0746 59.0 193.0504 999.0 194.044998 11.0 194.053696 138.0 195.065598 16.0 202.026901 10.0 207.065903 96.0 208.069305 12.0 217.0504 74.0 219.029694 13.0 220.037704 25.0 220.061203 54.0 235.061096 647.0 236.064407 78.0 265.071503 199.0 266.075195 48.0 295.082214 383.0 296.085785 68.0 323.040588 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348629 PEPMASS=975.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 694.1788 Da; putative annotation: N/A; putative formula: C42H26N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_RG6_01_3009:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348629 SCANS=27090 93.033997 32.0 130.043106 25.0 131.050201 78.0 143.051605 21.0 144.029007 12.0 145.030594 12.0 219.085907 13.0 236.085999 24.0 237.091904 999.0 238.094406 64.0 281.083099 78.0 443.136993 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348630 PEPMASS=243.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 57.0739 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348630 SCANS=27091 74.023102 34.0 74.023697 71.0 74.0243 111.0 74.024902 113.0 74.025497 74.0 74.0261 36.0 82.029701 36.0 82.030403 34.0 100.001503 73.0 100.002403 203.0 100.003403 342.0 100.004303 424.0 100.005302 317.0 100.006203 180.0 100.007202 57.0 116.0476 75.0 116.048798 166.0 116.050003 265.0 116.051201 283.0 116.052399 189.0 116.053596 96.0 116.054802 28.0 140.048203 34.0 140.049698 56.0 140.0513 60.0 140.052902 40.0 142.059494 34.0 142.061096 111.0 142.062698 367.0 142.064407 691.0 142.065994 999.0 142.067596 892.0 142.069199 549.0 142.070801 232.0 142.072403 63.0 156.081894 31.0 168.042603 46.0 168.044693 70.0 168.046707 69.0 168.048798 44.0 199.082199 86.0 199.084793 157.0 199.087494 220.0 199.090195 190.0 199.092804 115.0 199.095505 45.0 243.072998 31.0 243.076599 47.0 243.0802 46.0 243.083801 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348631 PEPMASS=563.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 384.2133 Da; putative annotation: N/A; putative formula: C17H24N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348631 SCANS=27092 57.568699 86.0 58.742901 83.0 59.012699 579.0 61.8144 78.0 63.764 74.0 71.012802 124.0 80.029701 73.0 80.500999 75.0 86.555702 92.0 89.023102 165.0 101.0233 238.0 110.989502 75.0 113.0233 115.0 113.994202 88.0 123.703102 79.0 141.682404 80.0 148.478806 75.0 161.044693 164.0 179.958206 104.0 215.625397 135.0 215.638702 167.0 234.370102 93.0 246.813797 96.0 247.042496 96.0 303.499908 229.0 305.264099 107.0 517.300171 88.0 545.26178 110.0 563.270813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348632 PEPMASS=539.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 388.1727 Da; putative annotation: N/A; putative formula: C18H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348632 SCANS=27093 50.500999 68.0 51.634102 71.0 56.722401 83.0 57.0345 140.0 57.048401 69.0 59.013901 999.0 65.227501 84.0 68.995796 537.0 71.013802 362.0 73.029404 157.0 85.029701 93.0 89.024498 171.0 91.458199 253.0 91.463501 216.0 101.024498 343.0 112.985802 294.0 113.024498 224.0 119.034798 99.0 139.112793 263.0 151.060806 181.0 167.072006 308.0 180.079498 124.0 183.102493 863.0 185.119995 126.0 225.113098 427.0 243.124298 128.0 268.180511 108.0 284.302887 113.0 307.967987 121.0 377.158691 194.0 472.911804 124.0 506.927094 120.0 521.2276 194.0 539.238525 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348633 PEPMASS=815.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE (delta mass: 636.2639 Da; putative annotation: N/A; putative formula: C42H32N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348633 SCANS=27094 58.0047 18.0 59.012501 582.0 62.890202 11.0 70.4011 37.0 71.012497 521.0 71.016602 13.0 72.991699 20.0 73.028099 67.0 79.053802 10.0 83.012398 41.0 85.028099 142.0 87.007103 24.0 89.023102 114.0 95.012604 26.0 96.778801 12.0 99.007301 43.0 101.023003 169.0 106.041397 15.0 109.064301 141.0 113.022903 98.0 119.0336 51.0 121.064301 137.0 122.567398 10.0 125.094704 10.0 129.757599 11.0 133.064407 79.0 135.079895 27.0 139.074799 17.0 143.033005 12.0 151.075104 273.0 159.865906 11.0 161.044601 54.0 165.054199 31.0 169.085495 31.0 177.054001 15.0 179.053802 11.0 183.064301 14.0 183.101196 22.0 203.715607 10.0 313.128998 464.0 331.140503 11.0 345.118988 65.0 357.118286 337.0 375.129395 153.0 377.145294 311.0 389.144897 853.0 407.155212 999.0 407.23349 14.0 408.161804 15.0 477.644196 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348634 PEPMASS=995.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 816.3979 Da; putative annotation: N/A; putative formula: C40H66O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348634 SCANS=27095 51.1581 93.0 53.7201 122.0 59.012901 999.0 62.5723 141.0 65.084702 109.0 71.0131 607.0 71.709099 125.0 72.153198 111.0 80.140701 111.0 85.028999 182.0 89.023804 599.0 94.438103 112.0 95.013199 144.0 95.476097 127.0 95.693298 110.0 101.0242 424.0 110.718498 134.0 113.024597 352.0 119.035301 232.0 179.054794 166.0 184.740204 181.0 193.826508 140.0 221.067093 275.0 223.418106 177.0 258.585693 125.0 308.576904 131.0 379.11499 165.0 400.884491 144.0 458.954498 151.0 857.152283 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348635 PEPMASS=578.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 399.2364 Da; putative annotation: N/A; putative formula: C21H38NO2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348635 SCANS=27096 59.014099 999.0 59.345798 29.0 60.017502 79.0 70.491501 25.0 71.014099 366.0 72.017601 24.0 73.0299 117.0 74.033501 28.0 85.029999 66.0 89.024803 447.0 101.024803 311.0 102.029099 34.0 113.024902 235.0 114.028801 48.0 119.035698 188.0 120.038902 55.0 127.040703 39.0 131.037003 31.0 143.035797 38.0 145.051407 39.0 161.046295 66.0 179.056702 75.0 245.441605 27.0 293.046906 73.0 294.050995 129.0 312.063507 34.0 413.094788 35.0 414.09201 73.0 468.149506 30.0 518.270813 188.0 536.280518 98.0 578.165588 26.0 578.2901 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348636 PEPMASS=305.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 87.0207 Da; putative annotation: N/A; putative formula: C5HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV1_2:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348636 SCANS=27097 54.756001 58.0 62.890701 58.0 72.961998 55.0 84.754303 53.0 114.096802 57.0 130.016602 107.0 131.012299 174.0 132.262894 54.0 143.870804 53.0 144.129807 52.0 150.664307 51.0 154.991501 56.0 170.212204 54.0 173.026901 378.0 174.024002 999.0 175.019806 418.0 181.008408 96.0 218.031006 86.0 220.983002 132.0 244.025604 80.0 258.159393 62.0 261.039612 100.0 262.038605 129.0 281.082092 61.0 286.041199 123.0 287.0383 387.0 288.033295 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348637 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR306630 Apigenin (delta mass: 270.0525 Da; putative annotation: N/A; putative formula: C15H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_501:scan:6751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348637 SCANS=27098 53.688499 29.0 58.569801 31.0 63.023399 111.0 65.002701 154.0 66.198303 31.0 66.593399 35.0 70.216698 35.0 72.470001 41.0 76.234299 33.0 83.013496 86.0 91.797302 38.0 105.034698 40.0 107.013901 233.0 117.034698 999.0 121.029198 55.0 149.024002 179.0 151.003906 260.0 159.044693 72.0 196.705902 30.0 225.057007 50.0 269.045197 134.0 479.805695 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348638 PEPMASS=229.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-2-ol (delta mass: 85.0277 Da; putative annotation: N/A; putative formula: C2H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_179NEG:scan:4181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348638 SCANS=27099 50.111099 13.0 79.957901 33.0 81.790901 13.0 85.984703 13.0 92.928902 27.0 95.466301 12.0 102.035896 147.0 107.956802 14.0 114.035797 13.0 116.051697 102.0 116.732697 13.0 116.929802 16.0 132.982407 19.0 139.037598 14.0 144.058105 999.0 157.078705 489.0 189.059296 20.0 224.534393 14.0 225.803696 13.0 229.075806 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348639 PEPMASS=281.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 89.0004 Da; putative annotation: N/A; putative formula: C4H-1N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-01:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348639 SCANS=27100 71.049698 11.0 73.028999 999.0 74.032402 32.0 123.045197 19.0 191.107895 717.0 192.111298 113.0 195.066299 10.0 235.097504 12.0 237.113495 46.0 237.149704 21.0 239.129196 21.0 281.140015 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348640 PEPMASS=1227.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00169372-02_C27H34O16_2-(beta-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate (delta mass: 614.1853 Da; putative annotation: N/A; putative formula: C30H35N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A11_RA11_01_8261:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348640 SCANS=27101 109.027702 11.0 121.030403 16.0 123.008003 148.0 124.016602 78.0 125.022598 12.0 137.023605 53.0 138.031601 361.0 139.040405 267.0 161.043503 37.0 166.025101 29.0 181.049103 66.0 183.029907 639.0 184.033096 27.0 193.050797 58.0 211.063293 11.0 301.091492 135.0 313.062592 16.0 345.082886 999.0 346.085999 94.0 435.102509 14.0 450.117004 12.0 451.124908 213.0 452.128296 28.0 613.179871 147.0 614.179871 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348641 PEPMASS=1117.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxypinoresinol 4'-O-.beta.-D-glucopyranoside (delta mass: 582.1831 Da; putative annotation: N/A; putative formula: C41H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8310:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348641 SCANS=27102 148.015396 25.0 150.031204 11.0 151.038101 14.0 153.054504 19.0 163.039001 292.0 164.046402 16.0 165.053604 14.0 178.026993 13.0 179.070801 29.0 181.050797 43.0 192.043106 10.0 193.0495 130.0 211.060593 197.0 212.064606 13.0 269.08139 46.0 270.090088 13.0 284.10321 25.0 313.107697 43.0 328.093506 22.0 343.118195 401.0 344.121887 33.0 373.128387 999.0 374.132507 128.0 375.134186 11.0 535.181885 114.0 536.184082 20.0 581.189514 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348642 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 61.0192 Da; putative annotation: N/A; putative formula: H4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:2559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348642 SCANS=27103 60.0154 91.0 61.9893 103.0 71.0131 254.0 71.022102 22.0 72.017998 67.0 73.035301 202.0 85.028702 73.0 88.0392 999.0 89.023598 994.0 90.0242 212.0 101.023499 185.0 102.027901 159.0 109.0383 27.0 113.020103 112.0 114.029099 84.0 119.034302 458.0 120.034103 86.0 131.0271 60.0 141.0168 93.0 161.045898 100.0 170.050598 342.0 253.168106 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348643 PEPMASS=969.581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 790.5253 Da; putative annotation: N/A; putative formula: C46H80O4P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:12767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348643 SCANS=27104 59.013 432.0 71.0131 346.0 72.9925 21.0 73.028801 45.0 81.033897 24.0 83.013298 55.0 85.029099 52.0 87.0084 78.0 89.023903 535.0 89.026604 30.0 90.027397 23.0 91.914398 36.0 97.029297 63.0 99.008598 24.0 101.024101 511.0 113.0242 235.0 114.027298 20.0 115.040199 22.0 119.034798 134.0 125.0242 219.0 131.035202 30.0 143.034805 82.0 161.045303 104.0 179.056305 68.0 185.045303 26.0 185.118195 51.0 217.072205 24.0 221.067001 38.0 235.082108 209.0 235.092102 21.0 236.085693 26.0 253.093399 52.0 277.217194 977.0 278.220612 165.0 287.077911 26.0 293.195587 43.0 293.212189 999.0 294.215607 156.0 301.172089 23.0 305.088715 38.0 397.134888 488.0 397.160889 20.0 398.138489 81.0 415.145294 174.0 416.148499 37.0 436.133209 21.0 501.158997 20.0 520.02948 20.0 751.693481 20.0 793.440308 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348644 PEPMASS=700.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 525.4781 Da; putative annotation: N/A; putative formula: C33H59N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348644 SCANS=27105 55.017899 13.0 57.0336 55.0 59.012798 228.0 69.0336 12.0 71.012901 597.0 72.992104 115.0 73.028503 18.0 75.007797 153.0 78.057297 18.0 78.060204 10.0 83.012901 18.0 85.028503 504.0 87.007797 225.0 89.023399 123.0 95.012901 56.0 99.007797 107.0 101.023399 31.0 103.002701 34.0 111.007896 36.0 113.023499 999.0 115.002701 27.0 117.018402 40.0 129.018494 63.0 131.034103 31.0 133.013397 11.0 139.002899 39.0 143.034393 12.0 157.013596 28.0 171.029297 20.0 175.024307 72.0 193.035004 51.0 197.190796 86.0 225.185806 24.0 239.238007 14.0 243.196899 27.0 266.249115 14.0 268.228699 35.0 282.280701 33.0 300.291199 16.0 508.474609 23.0 526.484985 66.0 527.486023 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348645 PEPMASS=676.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 384.1253 Da; putative annotation: N/A; putative formula: C21H17N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348645 SCANS=27106 50.7733 17.0 53.674599 16.0 54.354 18.0 62.555901 17.0 69.691399 22.0 70.039001 18.0 83.013802 54.0 89.0243 999.0 92.0653 35.0 95.415703 18.0 140.035202 54.0 142.050797 284.0 168.539001 20.0 202.072601 113.0 292.105103 84.0 413.130493 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348646 PEPMASS=955.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 748.4756 Da; putative annotation: N/A; putative formula: C55H60N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348646 SCANS=27107 81.650101 12.0 86.2201 13.0 87.0075 17.0 93.032997 110.0 102.0905 15.0 108.287804 13.0 119.048798 57.0 121.028099 41.0 133.028397 16.0 135.043503 171.0 137.022903 283.0 143.504898 13.0 159.004898 48.0 161.022995 44.0 163.038803 45.0 177.0159 90.0 179.033905 291.0 185.021103 222.0 203.031693 274.0 207.028793 187.0 221.007004 15.0 229.011307 999.0 247.022003 99.0 427.554199 15.0 439.023102 14.0 717.865723 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348647 PEPMASS=767.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 606.3773 Da; putative annotation: N/A; putative formula: C35H58O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348647 SCANS=27108 71.012398 749.0 72.9916 56.0 73.028 159.0 83.012299 65.0 85.028 292.0 87.007301 115.0 87.043503 53.0 89.022903 999.0 95.012497 70.0 97.028 17.0 99.007202 35.0 99.043602 13.0 101.023003 866.0 103.038597 104.0 113.023003 481.0 115.038597 88.0 119.0336 370.0 125.022797 30.0 125.096001 21.0 127.039101 13.0 131.033707 129.0 143.033798 189.0 145.049393 42.0 149.044296 20.0 161.044296 55.0 163.060104 169.0 179.055298 59.0 205.071198 126.0 247.082703 33.0 575.359924 22.0 721.417419 904.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348648 PEPMASS=444.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmuramic Acid (delta mass: 152.0606 Da; putative annotation: N/A; putative formula: C6H9N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_B_cer_1_2:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348648 SCANS=27109 55.0196 75.0 58.028801 26.0 59.014099 52.0 89.024597 965.0 90.026604 64.0 101.028801 68.0 124.036102 19.0 136.038696 39.0 142.051193 90.0 154.049606 104.0 166.054398 65.0 184.057907 68.0 274.087891 111.0 274.1008 167.0 275.091614 84.0 334.112701 999.0 335.113892 31.0 354.628601 190.0 363.62381 32.0 384.633698 231.0 385.131714 99.0 394.130493 367.0 394.145905 50.0 435.15509 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348649 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Citramalic acid (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348649 SCANS=27110 57.034401 91.0 59.013699 50.0 61.4104 34.0 61.417999 28.0 64.686302 25.0 68.025597 57.0 73.029701 30.0 79.957397 27.0 80.391403 27.0 85.029602 480.0 87.008797 999.0 92.156303 26.0 99.009003 60.0 99.104301 27.0 117.018898 28.0 129.019501 193.0 147.030106 73.0 147.0495 40.0 173.045502 39.0 191.019699 42.0 191.0569 64.0 191.068298 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348650 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 79.0271 Da; putative annotation: N/A; putative formula: C2HN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:3499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348650 SCANS=27111 96.992401 17.0 127.093903 15.0 128.052597 43.0 145.031296 275.0 146.092499 114.0 164.173004 130.0 181.046494 13.0 185.068298 53.0 215.194199 24.0 219.201202 14.0 220.154404 16.0 222.183594 15.0 245.2491 79.0 246.070908 999.0 247.202194 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348651 PEPMASS=621.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 442.2233 Da; putative annotation: N/A; putative formula: C21H35N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348651 SCANS=27112 59.014099 999.0 71.014198 393.0 73.029602 144.0 78.405899 57.0 85.0299 82.0 89.024597 331.0 101.025398 259.0 113.024498 354.0 119.036102 160.0 161.046494 74.0 205.089096 74.0 255.036194 75.0 283.025787 71.0 293.048492 134.0 377.641693 56.0 517.26947 421.0 535.274902 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348652 PEPMASS=826.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 97.9764 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_26_NEG_fotoquimica_escuro_MB2_20min:scan:4034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348652 SCANS=27113 281.247314 999.0 282.252808 441.0 283.25 171.0 446.303589 117.0 464.305786 83.0 464.323608 217.0 465.307892 18.0 466.313995 144.0 728.544189 148.0 728.565002 171.0 729.536011 75.0 729.575806 30.0 730.567871 74.0 730.595825 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348653 PEPMASS=254.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 105.0426 Da; putative annotation: N/A; putative formula: C3H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348653 SCANS=27114 59.013199 128.0 71.013298 82.0 74.0242 32.0 75.008202 999.0 75.010002 14.0 75.011398 13.0 76.011703 18.0 82.029404 12.0 88.040001 12.0 89.024002 246.0 89.026901 14.0 91.912003 22.0 91.914803 20.0 98.024498 120.0 100.040199 276.0 101.0243 36.0 101.0438 17.0 104.035202 96.0 109.899597 10.0 112.040497 44.0 113.024399 23.0 118.050697 14.0 119.034897 25.0 131.035004 39.0 149.045303 128.0 150.048996 16.0 169.985992 23.0 172.022705 30.0 186.939301 16.0 190.072296 34.0 226.516006 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348654 PEPMASS=351.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348654 SCANS=27115 57.033501 39.0 59.012798 119.0 66.433098 35.0 69.0336 72.0 71.012901 81.0 72.991997 101.0 73.028397 83.0 75.007797 999.0 77.010002 39.0 83.012802 105.0 85.028297 72.0 87.007698 118.0 89.023499 67.0 95.0494 59.0 97.028397 570.0 101.023499 179.0 109.028503 53.0 111.044502 39.0 113.023598 63.0 115.039703 49.0 121.065102 41.0 122.060097 62.0 123.044197 104.0 123.0802 44.0 124.039497 36.0 129.018097 44.0 138.055405 57.0 141.018799 164.0 149.023407 79.0 181.049805 53.0 205.086807 55.0 220.838196 90.0 220.864502 149.0 263.13269 41.0 289.113708 53.0 293.088898 217.0 293.980286 40.0 303.155212 50.0 307.126892 82.0 346.303802 40.0 351.089691 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348655 PEPMASS=667.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 488.354 Da; putative annotation: N/A; putative formula: C27H52O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096992_n:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348655 SCANS=27116 59.009899 94.0 59.012501 999.0 71.012299 220.0 83.0485 79.0 85.028099 101.0 89.022797 153.0 101.023399 109.0 109.064499 86.0 112.9841 126.0 113.023102 145.0 125.096199 182.0 149.095398 85.0 161.046997 94.0 171.101395 132.0 202.404694 93.0 209.079102 95.0 230.098999 91.0 289.178101 89.0 307.190796 134.0 325.150391 193.0 325.202789 597.0 336.76709 106.0 629.928528 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348656 PEPMASS=333.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AU108454 Ethopabate|methyl 4-acetamido-2-ethoxybenzoate (delta mass: 97.0586 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:7679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348656 SCANS=27117 108.0187 25.0 109.029099 17.0 114.056702 187.0 126.8834 18.0 139.092102 56.0 162.8284 41.0 167.062698 206.0 171.105606 260.0 181.080093 64.0 200.075699 23.0 204.0672 45.0 205.076401 262.0 205.087204 34.0 217.071396 23.0 217.0802 70.0 218.084198 165.0 229.078201 301.0 230.080902 193.0 231.094604 999.0 233.097504 49.0 233.117401 73.0 241.081802 321.0 243.090897 360.0 257.074707 293.0 259.079987 38.0 259.095215 179.0 271.083313 92.0 271.100311 26.0 289.0979 582.0 333.097504 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348657 PEPMASS=285.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of AICA-riboside; LC-tDDA; CE10 (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348657 SCANS=27118 82.041603 13.0 107.037598 12.0 110.037399 56.0 125.0476 999.0 126.031502 18.0 153.041306 101.0 257.089813 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348658 PEPMASS=388.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 209.1512 Da; putative annotation: N/A; putative formula: C7H15N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-3_NEG:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348658 SCANS=27119 59.014099 999.0 60.017502 121.0 67.846199 14.0 71.014198 338.0 72.017403 93.0 73.0299 80.0 74.033302 16.0 81.658997 16.0 83.014503 30.0 85.029999 63.0 86.033203 31.0 89.024803 445.0 90.028099 89.0 101.016602 17.0 101.024902 373.0 101.032799 24.0 102.028297 101.0 106.705704 17.0 113.025002 197.0 114.028603 60.0 119.0355 181.0 120.039101 55.0 121.039398 17.0 135.040298 16.0 152.085297 26.0 153.089294 18.0 159.031799 21.0 161.046799 62.0 162.049301 24.0 163.114807 16.0 164.116898 26.0 180.059998 15.0 207.103897 44.0 208.1073 110.0 226.155396 43.0 316.805786 15.0 342.072693 43.0 388.163513 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348659 PEPMASS=690.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 511.3863 Da; putative annotation: N/A; putative formula: C26H45N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:3205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348659 SCANS=27120 55.729301 42.0 57.033901 47.0 57.2174 50.0 59.010601 67.0 59.013302 999.0 60.852501 51.0 61.987999 118.0 62.424999 52.0 68.995499 58.0 71.0131 598.0 72.9925 57.0 75.687103 56.0 85.0289 65.0 87.813004 54.0 89.0242 559.0 93.034203 227.0 97.065804 84.0 100.401299 53.0 100.960899 73.0 101.024597 581.0 111.081802 51.0 112.986 85.0 113.024696 236.0 119.035004 322.0 125.097198 715.0 147.251007 54.0 151.112595 539.0 179.055603 79.0 187.098206 365.0 199.617096 60.0 247.560501 55.0 255.234695 310.0 274.846802 67.0 281.285095 72.0 296.310486 71.0 327.288513 100.0 352.894104 57.0 464.374695 101.0 482.38559 95.0 593.953186 68.0 644.438904 357.0 649.606201 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348660 PEPMASS=224.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-dihydroxyphenylacetic acid - 40.0 eV (delta mass: 57.0209 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348660 SCANS=27121 58.969398 24.0 66.033501 57.0 67.017502 44.0 69.033203 151.0 70.0075 95.0 72.007698 51.0 74.023499 70.0 82.028503 71.0 84.044403 201.0 93.033302 147.0 94.028603 39.0 95.004997 22.0 95.012199 36.0 96.044098 65.0 96.777603 23.0 104.1483 22.0 108.0438 28.0 110.023399 34.0 112.038902 72.0 119.048698 381.0 122.059898 39.0 124.0392 29.0 134.060196 52.0 136.075607 92.0 138.054901 25.0 140.844498 22.0 150.031601 38.0 152.070297 95.0 163.038803 214.0 180.065704 984.0 182.0186 23.0 213.714493 24.0 224.032898 30.0 224.055801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348661 PEPMASS=180.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 31.3546 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_05:scan:4417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348661 SCANS=27122 55.0173 16.0 57.033001 17.0 59.012299 681.0 69.033096 21.0 71.012299 999.0 72.991501 21.0 73.027901 362.0 83.012299 57.0 85.027901 165.0 87.007202 27.0 89.022797 522.0 91.038399 25.0 95.012299 18.0 97.027901 73.0 101.022797 927.0 113.022797 136.0 115.038399 54.0 119.033401 61.0 121.049004 20.0 131.033401 52.0 143.033401 16.0 149.044098 15.0 161.044205 15.0 163.059692 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348662 PEPMASS=169.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 3.019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082782:ISDnegc:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348662 SCANS=27123 80.0504 21.0 92.050598 56.0 94.0298 19.0 94.0662 21.0 107.037697 121.0 108.045502 651.0 109.048798 55.0 110.024696 12.0 110.061096 63.0 120.045502 59.0 121.053299 223.0 122.024803 86.0 122.061096 999.0 123.028099 10.0 123.0326 30.0 123.064499 100.0 135.032593 61.0 136.040405 33.0 138.056107 251.0 139.027496 21.0 139.059494 24.0 148.040497 20.0 150.056107 183.0 151.059402 21.0 153.043198 116.0 154.046494 11.0 166.050995 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348663 PEPMASS=317.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 88.0063 Da; putative annotation: N/A; putative formula: C5N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:3599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348663 SCANS=27124 59.012402 127.0 74.023102 56.0 78.957397 483.0 85.028297 25.0 88.039001 85.0 96.967903 999.0 98.059502 32.0 103.918297 139.0 110.034103 274.0 111.018204 71.0 111.037697 50.0 113.022797 38.0 119.048203 42.0 119.122704 26.0 124.005798 174.0 124.038498 66.0 125.033897 313.0 128.033493 59.0 128.949707 28.0 129.036804 25.0 130.060806 30.0 130.085403 93.0 131.032196 26.0 134.045395 367.0 135.048706 88.0 138.978806 38.0 141.017502 32.0 141.054092 34.0 143.117203 29.0 144.064804 43.0 145.096405 422.0 147.043594 60.0 151.024094 115.0 164.069901 253.0 167.044495 107.0 172.041702 36.0 172.541306 28.0 174.978394 32.0 211.000107 85.0 221.477203 32.0 221.498505 46.0 226.154297 57.0 234.974503 32.0 257.076385 491.0 273.029999 53.0 299.157715 50.0 300.051208 26.0 316.914307 104.0 317.075714 44.0 317.166199 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348664 PEPMASS=221.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 15.0196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C4:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348664 SCANS=27125 53.489399 45.0 56.129902 48.0 57.6325 42.0 58.759201 44.0 59.013199 77.0 64.762398 49.0 70.318703 50.0 109.797997 51.0 136.752502 50.0 155.793396 52.0 161.060699 51.0 162.031998 999.0 172.542801 62.0 177.056396 88.0 206.022202 92.0 221.0448 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348665 PEPMASS=379.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 79.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:12112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348665 SCANS=27126 71.013397 105.0 71.013702 112.0 71.014 75.0 79.956398 100.0 79.956703 264.0 79.957001 440.0 79.957397 525.0 79.957703 380.0 79.958099 210.0 80.9645 157.0 80.964897 260.0 80.965202 305.0 80.965599 218.0 80.965897 120.0 96.958504 86.0 96.959 318.0 96.959396 650.0 96.9599 999.0 96.960297 981.0 96.9608 628.0 96.961197 300.0 96.9617 88.0 100.039703 88.0 100.040199 138.0 100.040703 139.0 100.0411 90.0 118.965302 105.0 118.966003 164.0 118.966599 165.0 118.967201 106.0 138.968796 69.0 138.969604 146.0 138.970398 230.0 138.9711 234.0 138.971893 152.0 138.972702 74.0 146.960297 93.0 146.961105 131.0 146.962006 112.0 146.962799 68.0 152.986298 78.0 174.954407 116.0 174.955505 188.0 174.956604 205.0 174.957703 139.0 174.958801 73.0 198.991699 71.0 300.037292 81.0 300.039795 110.0 300.042206 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348666 PEPMASS=279.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Naphthoresorcinol (delta mass: 119.9976 Da; putative annotation: N/A; putative formula: C3H5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348666 SCANS=27127 85.027802 24.0 120.960403 15.0 131.048996 10.0 145.064896 11.0 148.955597 39.0 155.997498 13.0 157.064896 68.0 158.035995 30.0 159.044098 51.0 171.043793 27.0 171.080307 13.0 172.051498 36.0 173.060104 62.0 178.018097 24.0 183.992905 31.0 185.024307 12.0 186.031296 25.0 191.026306 12.0 192.033203 14.0 193.041595 33.0 199.039001 25.0 199.075806 92.0 200.047394 164.0 201.055099 191.0 215.071198 56.0 221.000397 13.0 222.008194 33.0 225.054901 12.0 227.034302 72.0 228.042496 74.0 235.052994 999.0 236.023697 13.0 237.032303 258.0 243.066193 412.0 250.920395 12.0 251.048004 38.0 264.019501 714.0 279.042999 705.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348667 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 364.1889 Da; putative annotation: N/A; putative formula: C20H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348667 SCANS=27128 57.032902 150.0 59.012402 570.0 71.012299 473.0 75.007202 354.0 85.027901 999.0 87.007202 183.0 91.791901 151.0 95.012497 205.0 99.007401 435.0 113.023003 966.0 117.018204 220.0 124.721802 129.0 129.017807 155.0 135.043701 314.0 175.023499 194.0 192.775208 170.0 263.666992 133.0 280.168213 420.0 295.191986 580.0 413.200806 149.0 471.223694 534.0 493.1987 178.0 539.209229 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348668 PEPMASS=267.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxybenzoic acid (delta mass: 115.9743 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:7263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348668 SCANS=27129 88.495697 12.0 91.914299 23.0 93.034302 40.0 105.0345 42.0 108.750504 11.0 121.029503 109.0 122.032799 12.0 125.024101 12.0 133.029602 110.0 135.045105 23.0 137.024597 25.0 137.700104 12.0 139.0401 36.0 149.024399 150.0 150.027802 18.0 151.040207 22.0 161.024307 51.0 165.019394 31.0 167.034897 88.0 169.014404 11.0 175.305496 11.0 176.982895 23.0 177.019302 999.0 178.022598 97.0 178.738495 11.0 179.023895 16.0 179.035202 33.0 193.014496 79.0 205.014206 180.0 206.017502 14.0 219.389496 14.0 221.009094 38.0 222.012405 15.0 223.015701 11.0 223.024796 963.0 224.028198 140.0 225.040604 29.0 267.014709 42.0 267.050598 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348669 PEPMASS=162.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 2.9419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D10_18:scan:4416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348669 SCANS=27130 59.854698 52.0 67.481796 58.0 107.929398 59.0 111.472099 63.0 118.992401 999.0 119.986702 62.0 124.857201 59.0 140.303101 77.0 141.903397 76.0 152.8862 64.0 160.038605 68.0 160.646194 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348670 PEPMASS=669.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C11H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:10219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348670 SCANS=27131 50.282902 36.0 53.448799 41.0 53.463501 39.0 55.574299 37.0 55.7831 40.0 56.1656 36.0 60.622299 37.0 61.2169 38.0 64.708603 38.0 69.677902 38.0 70.385399 40.0 71.0131 44.0 83.359596 42.0 88.797997 38.0 89.905701 40.0 91.598701 39.0 102.920799 45.0 109.029503 61.0 109.317001 50.0 110.200401 42.0 118.216599 49.0 121.029404 80.0 125.0242 46.0 125.2425 39.0 133.811203 47.0 135.418106 46.0 146.408905 41.0 151.003494 132.0 164.607697 43.0 169.013901 73.0 178.998795 91.0 199.990402 46.0 241.301193 55.0 255.030304 116.0 271.024994 116.0 285.0401 53.0 300.027588 999.0 301.034393 553.0 302.037811 68.0 315.051605 48.0 327.124207 97.0 346.502686 50.0 357.194489 43.0 411.041809 49.0 436.266602 44.0 463.088715 131.0 513.744202 48.0 591.932373 52.0 618.570618 50.0 622.013428 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348671 PEPMASS=325.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 121.9851 Da; putative annotation: N/A; putative formula: C2H2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:8055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348671 SCANS=27132 59.013 37.0 83.049698 38.0 85.028702 41.0 85.821999 38.0 93.034103 38.0 109.029503 39.0 119.050102 999.0 120.053299 103.0 121.029297 95.0 125.024399 55.0 129.019501 37.0 135.044907 81.0 145.029404 454.0 146.938507 68.0 149.024307 56.0 161.024399 109.0 161.060806 105.0 163.003601 61.0 163.039703 256.0 177.019196 69.0 189.019302 106.0 189.055496 50.0 190.026794 40.0 191.034607 64.0 203.071304 72.0 204.006393 45.0 205.014496 98.0 206.021896 48.0 206.992905 163.0 207.030197 82.0 209.0457 46.0 221.009094 156.0 222.0168 103.0 233.009201 274.0 234.013306 42.0 235.060699 38.0 247.996597 54.0 249.040207 112.0 256.042297 39.0 261.004395 39.0 264.999603 40.0 266.006805 66.0 276.668793 40.0 293.029999 337.0 293.066101 46.0 294.034485 41.0 295.04599 75.0 320.709808 38.0 325.056702 108.0 325.092499 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348672 PEPMASS=954.718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-indole-2-carbaldehyde (delta mass: 732.7623 Da; putative annotation: N/A; putative formula: C52H96N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087006:20200226_DOM_BF_SZ_2_neg:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348672 SCANS=27133 52.366299 61.0 52.580399 50.0 53.726898 45.0 59.214802 64.0 63.6329 47.0 64.4235 51.0 66.393501 58.0 74.853996 56.0 75.557503 61.0 75.995903 57.0 78.620796 47.0 78.9188 865.0 78.9963 53.0 80.916801 999.0 86.014397 69.0 88.365898 55.0 89.901497 52.0 92.730904 52.0 96.145897 60.0 98.527199 48.0 102.002296 49.0 103.5401 48.0 103.718102 53.0 105.3825 58.0 110.762398 60.0 118.610703 48.0 119.207397 52.0 120.976303 54.0 133.308594 56.0 146.120697 59.0 149.831497 61.0 174.360001 59.0 193.354904 61.0 197.789993 58.0 221.163605 56.0 221.952194 84.0 222.729797 56.0 495.391815 54.0 570.193176 65.0 604.51062 59.0 648.003113 55.0 918.758972 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348673 PEPMASS=733.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 558.3055 Da; putative annotation: N/A; putative formula: C29H42N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348673 SCANS=27134 57.033699 58.0 59.0131 178.0 71.013199 213.0 72.9925 117.0 73.028801 45.0 75.003998 14.0 75.008102 293.0 85.028999 501.0 86.032303 17.0 87.008202 81.0 89.024002 79.0 92.083199 68.0 95.013496 95.0 96.959999 115.0 98.955498 15.0 99.008499 127.0 101.023804 17.0 103.003502 58.0 111.0084 16.0 113.024498 771.0 114.027702 49.0 115.003899 40.0 117.019302 45.0 129.019394 35.0 131.034897 16.0 133.014496 21.0 152.933395 10.0 157.014206 23.0 169.086594 37.0 175.024796 127.0 186.077606 11.0 193.035202 168.0 211.039993 18.0 211.133896 490.0 212.137405 63.0 251.137405 10.0 345.114014 18.0 345.155701 449.0 346.158386 112.0 383.150909 13.0 385.167908 82.0 386.1716 84.0 387.165894 999.0 388.170502 165.0 733.27948 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348674 PEPMASS=400.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 224.9752 Da; putative annotation: N/A; putative formula: C2H-1N11O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:4420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348674 SCANS=27135 55.017502 37.0 57.033298 163.0 59.012501 532.0 71.012497 528.0 72.991699 217.0 73.028099 159.0 75.007301 580.0 78.957497 79.0 79.955902 64.0 83.012398 45.0 85.028 933.0 87.007301 199.0 88.038902 38.0 89.022903 195.0 95.012398 174.0 96.958603 64.0 97.028099 38.0 99.007401 227.0 99.924301 165.0 100.932198 107.0 101.023003 77.0 103.002296 100.0 113.023102 999.0 114.0261 59.0 115.002296 83.0 115.0196 91.0 115.919296 125.0 116.9272 534.0 117.018097 71.0 117.927101 57.0 124.006302 57.0 129.017899 92.0 131.033997 57.0 133.012802 45.0 138.054794 104.0 148.075806 72.0 154.946198 45.0 157.013199 47.0 175.0242 88.0 187.040695 72.0 193.033997 63.0 198.039703 45.0 198.953201 62.0 223.133102 44.0 232.923401 39.0 262.144287 39.0 274.881409 41.0 363.1651 92.0 367.106598 37.0 370.870392 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348675 PEPMASS=653.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 460.0791 Da; putative annotation: N/A; putative formula: C20H21N4O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348675 SCANS=27136 59.012501 267.0 60.991699 119.0 71.012398 233.0 72.991699 409.0 73.028 73.0 85.028 212.0 88.986603 848.0 89.023003 194.0 91.798401 56.0 93.032898 33.0 95.0121 37.0 99.007103 38.0 101.023102 182.0 103.002296 136.0 109.028 37.0 113.023102 418.0 117.033203 34.0 119.048798 32.0 129.018402 31.0 131.033707 58.0 133.028397 38.0 134.035599 41.0 135.0439 288.0 137.023102 62.0 149.059402 52.0 160.015106 43.0 161.023193 221.0 163.003006 32.0 163.038193 43.0 165.9897 33.0 175.039001 65.0 179.033798 121.0 180.065903 43.0 193.034195 84.0 193.049896 36.0 197.044403 65.0 241.013901 31.0 255.029099 159.0 256.036102 38.0 267.066589 30.0 269.008789 76.0 269.047089 31.0 283.024414 566.0 284.032288 999.0 285.039886 618.0 311.019501 35.0 403.044312 41.0 431.039703 92.0 433.093689 125.0 459.072388 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348676 PEPMASS=631.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:1 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348676 SCANS=27137 56.0569 22.0 61.7785 26.0 69.286201 22.0 88.653702 24.0 120.796501 28.0 125.655998 28.0 146.894302 25.0 158.532898 26.0 197.402206 28.0 198.416504 30.0 220.502899 26.0 225.178604 25.0 250.005798 29.0 281.248291 999.0 299.258514 175.0 563.502502 106.0 631.491028 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348677 PEPMASS=345.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 170.2039 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_78NEG:scan:5525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348677 SCANS=27138 71.014198 139.0 72.839203 10.0 72.9935 46.0 73.0298 11.0 75.009102 41.0 83.014397 16.0 85.029999 543.0 87.009399 45.0 88.129601 13.0 89.025002 18.0 95.014503 199.0 96.9608 67.0 99.009499 86.0 101.0252 24.0 103.004501 27.0 108.732101 13.0 111.009201 15.0 111.354599 14.0 113.0252 900.0 115.004402 46.0 115.111504 13.0 116.119301 14.0 116.929298 66.0 117.019997 18.0 117.936501 11.0 129.020294 35.0 133.015198 38.0 133.414307 13.0 157.015305 13.0 165.074097 14.0 169.124603 691.0 175.026093 103.0 197.494904 14.0 247.208801 86.0 253.146698 20.0 265.219208 56.0 283.230408 18.0 285.209595 21.0 291.199707 36.0 309.209686 92.0 322.108612 13.0 324.079102 12.0 327.220306 178.0 344.661407 152.0 345.06781 12.0 345.1586 73.0 345.23111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348678 PEPMASS=346.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.9162 Da; putative annotation: N/A; putative formula: C2H-2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M3-0803-NEG:scan:3668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348678 SCANS=27139 78.958504 454.0 92.025703 28.0 96.968903 291.0 135.030396 373.0 138.979904 41.0 150.980499 75.0 192.989197 44.0 211.000702 160.0 345.928711 23.0 347.039215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348679 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 58.0407 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:6824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348679 SCANS=27140 41.0014 40.0 55.015301 17.0 56.309101 17.0 59.011101 61.0 61.985199 20.0 63.538399 17.0 68.826401 20.0 69.0317 647.0 69.513702 17.0 69.751701 17.0 69.963203 17.0 70.874802 17.0 71.009804 81.0 75.0009 20.0 76.960899 17.0 79.014999 17.0 79.957199 40.0 85.029297 40.0 86.770798 20.0 87.042 999.0 87.2519 17.0 87.559402 17.0 88.281502 17.0 97.065002 20.0 99.073303 61.0 113.021797 138.0 114.996597 20.0 125.020302 17.0 127.0746 61.0 129.019608 17.0 130.628906 17.0 131.035599 40.0 136.935593 101.0 145.085602 17.0 154.938904 343.0 156.777603 17.0 157.015305 81.0 157.577606 20.0 158.054306 17.0 159.031097 17.0 160.986603 20.0 171.062897 20.0 172.954102 61.0 175.024704 17.0 190.019501 17.0 190.977707 17.0 196.905899 40.0 214.912598 40.0 232.906403 20.0 233.163803 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348680 PEPMASS=615.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 436.303 Da; putative annotation: N/A; putative formula: C27H40N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348680 SCANS=27141 52.273998 13.0 55.018101 28.0 59.0103 27.0 59.013199 452.0 71.013397 235.0 72.992401 25.0 73.0289 56.0 74.8741 14.0 83.013603 26.0 85.029099 72.0 87.0084 19.0 89.0242 220.0 99.008598 31.0 101.024399 309.0 113.024399 80.0 116.123199 18.0 119.034698 84.0 130.795197 16.0 131.034805 18.0 156.442795 15.0 161.045502 46.0 179.056503 58.0 281.225891 15.0 307.139893 18.0 307.176208 999.0 307.212891 27.0 547.797791 20.0 578.967407 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348681 PEPMASS=711.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 416.128 Da; putative annotation: N/A; putative formula: C19H16N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_RA12_01_2974:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348681 SCANS=27142 83.052299 191.0 83.108002 68.0 189.093399 999.0 189.306396 73.0 205.091293 442.0 207.067505 223.0 221.075195 273.0 295.135498 106.0 307.005188 197.0 472.083008 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348682 PEPMASS=949.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 788.4563 Da; putative annotation: N/A; putative formula: C54H64N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348682 SCANS=27143 71.012703 283.0 73.028397 146.0 83.012802 46.0 85.028397 160.0 87.007698 22.0 89.0233 178.0 95.012703 28.0 97.028297 28.0 99.007599 36.0 101.0233 499.0 103.039001 49.0 111.007599 27.0 113.0233 206.0 115.038902 14.0 119.033997 66.0 125.022903 16.0 127.038696 14.0 129.017899 16.0 131.034103 17.0 141.018295 12.0 143.033707 41.0 159.029007 47.0 161.044693 98.0 163.060104 34.0 205.071198 21.0 247.081299 12.0 247.941193 11.0 433.331512 129.0 577.373474 29.0 595.385315 127.0 652.698792 11.0 739.426697 61.0 741.438171 13.0 757.437683 314.0 903.494812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348683 PEPMASS=881.673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 702.6165 Da; putative annotation: N/A; putative formula: C45H82O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_8:scan:3994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348683 SCANS=27144 56.0336 14.0 57.0331 18.0 58.004501 21.0 59.012299 917.0 59.9771 11.0 63.958302 11.0 71.012299 561.0 71.333801 11.0 72.9916 37.0 73.028198 32.0 83.012497 38.0 85.028198 39.0 87.0075 18.0 89.023003 924.0 95.012703 43.0 101.023003 999.0 103.564697 14.0 108.652 12.0 112.9841 29.0 113.023102 265.0 119.033699 782.0 131.034103 40.0 143.033798 70.0 149.045105 29.0 161.044907 36.0 169.723694 14.0 179.055099 165.0 502.861908 13.0 600.197571 14.0 706.319885 15.0 784.060913 17.0 822.510925 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348684 PEPMASS=364.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 127.0642 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D006d-14:scan:158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348684 SCANS=27145 58.0284 105.0 59.012501 598.0 69.033096 41.0 71.012497 191.0 73.028099 60.0 74.023399 38.0 82.028503 31.0 83.012398 42.0 85.028397 66.0 87.0075 999.0 87.012901 48.0 96.9589 36.0 97.028099 90.0 97.656998 27.0 98.023598 36.0 98.059898 28.0 100.0392 393.0 101.023201 424.0 108.044601 60.0 109.028603 80.0 114.054901 166.0 115.002098 41.0 122.060097 32.0 124.039398 63.0 126.055 90.0 127.039398 36.0 128.033997 44.0 129.018295 142.0 138.055099 155.0 140.070694 74.0 142.049896 67.0 148.041504 27.0 150.055405 80.0 162.055206 47.0 167.020798 33.0 168.065994 77.0 180.067093 34.0 187.108704 43.0 194.046204 46.0 202.071899 39.0 210.076401 49.0 218.102905 47.0 253.013199 30.0 266.087799 30.0 272.078308 216.0 292.887085 28.0 300.118195 31.0 304.104187 334.0 332.100189 37.0 364.125397 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348685 PEPMASS=747.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 404.1609 Da; putative annotation: N/A; putative formula: C19H33O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:8989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348685 SCANS=27146 50.9366 58.0 56.047401 59.0 59.013199 613.0 59.198101 64.0 59.597801 56.0 62.149799 59.0 63.999901 59.0 70.613297 59.0 71.013397 395.0 89.024101 606.0 92.650002 80.0 101.0243 389.0 112.985703 145.0 113.024399 191.0 119.035103 295.0 133.373093 76.0 141.347702 76.0 143.7332 79.0 165.055695 232.0 178.229004 82.0 195.066498 112.0 203.638306 70.0 208.215698 77.0 212.813904 73.0 216.246994 76.0 221.872894 78.0 300.99881 999.0 304.1604 80.0 343.131287 80.0 385.911499 78.0 474.364014 93.0 490.956207 87.0 576.189575 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348686 PEPMASS=1075.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 896.6064 Da; putative annotation: N/A; putative formula: C51H84N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348686 SCANS=27147 50.783298 22.0 52.162701 26.0 53.635101 29.0 55.018002 28.0 59.010201 59.0 59.013 908.0 59.702599 29.0 59.7052 54.0 71.0131 352.0 73.0289 53.0 75.343201 31.0 77.845001 33.0 78.183098 29.0 80.351898 30.0 85.028999 116.0 89.023804 476.0 89.591202 28.0 92.416298 27.0 101.024002 359.0 103.294098 32.0 113.023804 200.0 119.034798 225.0 122.501404 35.0 161.045807 31.0 179.056198 119.0 229.982101 45.0 351.698486 35.0 375.276611 55.0 438.118195 31.0 537.246826 38.0 537.328186 999.0 715.789612 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348687 PEPMASS=471.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 322.1784 Da; putative annotation: N/A; putative formula: C18H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348687 SCANS=27148 54.257301 46.0 56.800098 46.0 57.033001 56.0 59.012299 999.0 67.197899 49.0 68.272598 48.0 70.243202 50.0 71.012299 726.0 72.9916 75.0 73.028 318.0 74.6259 49.0 83.012398 161.0 85.027802 150.0 88.286201 51.0 89.022903 253.0 92.108299 283.0 95.0121 79.0 99.043999 75.0 101.023102 623.0 106.989502 54.0 113.023003 212.0 114.7705 56.0 119.033501 117.0 127.7145 61.0 137.096497 76.0 149.0448 56.0 162.983307 58.0 175.038895 176.0 175.609802 56.0 193.048904 99.0 235.059906 112.0 295.105713 75.0 402.365295 65.0 411.203888 99.0 429.213501 125.0 445.8255 72.0 453.0065 64.0 471.226501 363.0 471.311005 566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348688 PEPMASS=1476.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 759.8524 Da; putative annotation: N/A; putative formula: C50H105N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE3-2:scan:4013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348688 SCANS=27149 253.217499 119.0 254.2211 22.0 255.233398 160.0 281.249115 999.0 282.251801 111.0 283.256409 14.0 283.264099 73.0 309.280487 14.0 452.278412 42.0 478.293091 19.0 664.960327 10.0 698.926025 14.0 716.52478 148.0 742.539673 32.0 743.54541 21.0 744.553589 71.0 773.536682 20.0 1175.255127 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348689 PEPMASS=361.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8,16-dihydroxyserrulat-19-oic acid (delta mass: 28.1153 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:2129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348689 SCANS=27150 120.4002 24.0 143.048706 48.0 146.067703 30.0 159.078003 144.0 160.087494 124.0 161.088699 61.0 173.0625 41.0 175.078598 123.0 187.092697 27.0 188.084106 47.0 189.060394 54.0 190.065796 46.0 191.059998 37.0 192.080597 40.0 203.070496 31.0 205.081406 28.0 271.187103 26.0 273.187897 28.0 285.182312 47.0 286.175507 37.0 287.193695 62.0 289.210693 999.0 290.218597 281.0 291.233612 49.0 315.200195 47.0 317.211395 121.0 319.201111 40.0 333.212494 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348690 PEPMASS=386.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 176.0321 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:3192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348690 SCANS=27151 53.5425 34.0 59.012402 147.0 67.405998 38.0 67.481499 36.0 71.012398 151.0 72.991699 91.0 74.039803 41.0 75.007103 41.0 75.214897 41.0 78.039398 36.0 82.083801 40.0 85.028099 198.0 89.022797 55.0 94.028397 175.0 95.012398 60.0 97.158302 48.0 99.007103 91.0 99.225899 46.0 101.426498 41.0 103.002502 43.0 113.023003 188.0 114.931 52.0 121.729103 42.0 124.038902 999.0 129.398407 47.0 130.432999 40.0 140.897507 46.0 148.925598 46.0 209.104904 47.0 210.076599 158.0 236.843704 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348691 PEPMASS=435.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 256.0947 Da; putative annotation: N/A; putative formula: C12H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-1-E159_IR002_030:scan:2844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348691 SCANS=27152 53.940601 12.0 58.004501 61.0 59.012199 999.0 71.012199 773.0 72.991699 17.0 73.027802 33.0 79.055397 12.0 83.012398 16.0 85.027901 157.0 87.007301 101.0 89.022797 606.0 95.012199 64.0 101.022797 381.0 112.305801 15.0 113.023003 280.0 119.033401 130.0 131.0336 16.0 143.0336 92.0 145.028305 499.0 146.036194 62.0 147.043594 139.0 161.023407 260.0 161.0448 17.0 162.031097 490.0 165.540604 14.0 177.054901 144.0 179.055405 137.0 180.042297 34.0 195.065796 114.0 229.422195 14.0 357.118988 86.0 375.129089 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348692 PEPMASS=806.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 627.9276 Da; putative annotation: N/A; putative formula: C28H20OS8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A5_Peach_Peach1:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348692 SCANS=27153 55.140099 78.0 58.625099 87.0 59.013401 999.0 61.987499 378.0 65.997803 89.0 68.995003 152.0 70.993202 115.0 71.0131 637.0 76.6996 88.0 82.244797 97.0 85.029602 104.0 85.856697 103.0 89.0243 472.0 90.999802 542.0 94.995102 175.0 101.024399 376.0 112.986 495.0 113.024696 430.0 119.034897 131.0 159.007294 219.0 179.0578 117.0 202.630905 99.0 224.977997 106.0 281.939087 900.0 282.938995 165.0 283.264313 126.0 494.873291 112.0 523.9552 230.0 543.963928 134.0 583.039124 124.0 628.523682 204.0 629.526306 134.0 805.988403 151.0 806.987671 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348693 PEPMASS=263.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALATE (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_047:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348693 SCANS=27154 57.034801 62.0 59.0135 75.0 71.013702 999.0 72.992996 274.0 80.965103 85.0 87.008698 129.0 97.963997 51.0 104.9282 94.0 115.0037 180.0 133.012894 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348694 PEPMASS=176.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 87.0356 Da; putative annotation: N/A; putative formula: C2H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348694 SCANS=27155 58.028801 103.0 58.029202 131.0 58.029598 119.0 61.987701 99.0 61.988098 95.0 71.012901 128.0 71.013397 155.0 71.014 132.0 72.992599 92.0 72.993202 102.0 72.993797 86.0 75.008202 114.0 75.008797 120.0 75.009399 87.0 84.044403 97.0 84.045097 134.0 84.045799 126.0 89.023903 85.0 89.024696 98.0 100.0382 231.0 100.039101 478.0 100.0401 733.0 100.041 701.0 100.042 438.0 100.0429 193.0 102.054199 156.0 102.055199 271.0 102.056099 325.0 102.057098 233.0 102.058098 97.0 114.054199 153.0 114.055397 262.0 114.056503 303.0 114.057701 211.0 114.0588 89.0 130.049698 109.0 130.051102 130.0 130.052505 112.0 146.041107 151.0 146.042801 459.0 146.044495 789.0 146.046204 999.0 146.047806 758.0 146.0495 436.0 146.051193 141.0 176.052094 182.0 176.054306 347.0 176.056503 497.0 176.058807 421.0 176.061005 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348695 PEPMASS=721.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 380.0826 Da; putative annotation: N/A; putative formula: C12H20N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348695 SCANS=27156 73.027298 32.0 89.021698 49.0 97.027901 26.0 101.0233 146.0 113.018799 20.0 115.038803 25.0 119.040298 18.0 143.033707 167.0 161.046097 999.0 179.054794 510.0 259.025787 12.0 263.081207 95.0 281.08139 34.0 319.044403 16.0 341.117188 145.0 377.085388 22.0 379.0802 142.0 481.085999 12.0 601.136414 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348696 PEPMASS=714.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 535.4441 Da; putative annotation: N/A; putative formula: C33H61NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348696 SCANS=27157 51.830799 22.0 58.142502 22.0 59.014 999.0 64.390503 19.0 66.474197 22.0 71.014 431.0 72.1008 20.0 75.094803 21.0 78.712799 20.0 81.849701 21.0 85.0298 58.0 89.024597 556.0 94.937798 24.0 95.014297 26.0 95.752602 21.0 100.933899 623.0 101.024696 422.0 101.028503 26.0 102.703903 25.0 113.025002 188.0 115.921402 33.0 119.035202 318.0 130.693207 22.0 130.944504 515.0 131.0354 40.0 136.459305 22.0 141.017395 194.0 143.035202 39.0 149.045502 27.0 161.046005 31.0 163.674805 23.0 179.056793 108.0 184.576508 20.0 223.020599 35.0 239.445999 21.0 241.218796 56.0 241.255096 23.0 253.218506 70.0 255.234604 37.0 266.24939 189.0 280.265594 48.0 294.281403 59.0 305.024597 34.0 504.518005 67.0 517.139893 24.0 520.511108 58.0 537.186096 22.0 552.537292 544.0 714.591614 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348697 PEPMASS=321.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 92.1166 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348697 SCANS=27158 59.012402 37.0 78.946602 22.0 78.957397 999.0 80.9636 16.0 89.022697 13.0 96.967903 545.0 100.038696 41.0 101.022797 38.0 110.034203 26.0 112.038696 12.0 119.033203 27.0 124.005699 16.0 138.978302 64.0 150.978195 33.0 160.059494 16.0 181.059601 18.0 185.020004 14.0 192.989197 19.0 210.999207 52.0 279.036285 24.0 321.081299 13.0 321.128204 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348698 PEPMASS=698.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 406.1231 Da; putative annotation: N/A; putative formula: C16H26N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348698 SCANS=27159 50.350899 11.0 52.527599 13.0 55.018501 13.0 58.4067 11.0 58.716999 12.0 69.496803 13.0 71.015701 13.0 71.3825 14.0 83.013603 55.0 89.0243 999.0 90.503998 17.0 140.0354 51.0 142.050903 271.0 180.937393 15.0 202.071793 102.0 203.927902 18.0 292.103699 100.0 405.163208 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348699 PEPMASS=415.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 208.107 Da; putative annotation: N/A; putative formula: C8H12N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348699 SCANS=27160 83.0485 25.0 87.006897 51.0 93.032898 418.0 125.095703 18.0 135.043701 313.0 137.022995 999.0 151.111298 22.0 163.038696 41.0 165.127304 11.0 167.142899 529.0 179.033905 311.0 193.122696 12.0 207.029099 132.0 211.133194 423.0 255.123795 48.0 279.23349 13.0 290.985413 12.0 371.149109 14.0 415.136505 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348700 PEPMASS=597.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vitexin (delta mass: 166.0999 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348700 SCANS=27161 51.660099 14.0 62.803398 19.0 84.780296 17.0 89.7061 21.0 91.751099 18.0 91.866997 25.0 103.667397 17.0 157.320007 19.0 171.162598 21.0 216.785995 21.0 269.045685 52.0 273.649597 20.0 281.045807 40.0 283.061005 225.0 307.681793 20.0 311.056091 999.0 323.055603 136.0 341.066711 327.0 353.068115 22.0 365.216492 24.0 413.0867 110.0 413.540588 20.0 494.196594 19.0 597.200073 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348701 PEPMASS=569.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 390.2979 Da; putative annotation: N/A; putative formula: C21H42O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348701 SCANS=27162 59.013901 999.0 60.857899 101.0 68.995796 357.0 69.998802 98.0 71.013802 483.0 73.029503 168.0 74.229599 106.0 74.498299 95.0 85.0299 228.0 89.024101 238.0 90.959503 116.0 91.460999 289.0 98.606201 117.0 101.024498 272.0 112.985802 133.0 113.024597 258.0 119.035103 195.0 161.046097 150.0 162.032394 249.0 234.314301 121.0 239.093597 206.0 361.296387 505.0 365.673706 137.0 523.352295 822.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348702 PEPMASS=926.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 162.0586 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_2_NEG_C18:scan:10434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348702 SCANS=27163 52.3801 14.0 57.808102 11.0 59.013901 34.0 71.013702 18.0 78.959099 96.0 120.662399 12.0 122.001503 58.0 126.932899 12.0 140.0121 76.0 152.996094 110.0 178.282196 22.0 193.557098 16.0 196.038605 59.0 205.195206 14.0 251.285294 13.0 255.233704 124.0 259.244293 70.0 270.295685 14.0 281.24939 701.0 287.4198 14.0 303.233795 999.0 329.249207 119.0 417.241486 49.0 460.281311 17.0 478.29599 55.0 764.522522 72.0 921.97583 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348703 PEPMASS=959.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 780.4874 Da; putative annotation: N/A; putative formula: C39H72O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348703 SCANS=27164 53.298 78.0 57.0336 72.0 59.012901 867.0 67.920303 76.0 70.083702 64.0 71.013199 417.0 71.432098 67.0 73.029198 79.0 73.557198 71.0 73.906303 80.0 85.028999 140.0 89.024002 413.0 101.023903 400.0 113.024597 258.0 119.034897 152.0 147.363297 80.0 170.431503 83.0 179.056 138.0 181.160202 222.0 211.137299 83.0 215.601807 86.0 221.066605 139.0 225.150696 347.0 243.159607 437.0 262.038208 83.0 287.186096 405.0 343.565887 95.0 509.291687 202.0 671.35083 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348704 PEPMASS=745.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 566.3295 Da; putative annotation: N/A; putative formula: C40H42N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348704 SCANS=27165 54.5835 67.0 59.012901 672.0 63.988499 72.0 71.013 463.0 73.028801 101.0 73.462097 70.0 73.945503 83.0 74.197098 80.0 85.029198 146.0 89.023697 225.0 101.024002 303.0 102.111603 94.0 113.024101 203.0 119.0355 156.0 179.055298 145.0 229.664795 97.0 268.315094 93.0 330.208191 88.0 518.655029 84.0 537.328186 99.0 549.016296 87.0 615.310486 105.0 699.377686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348705 PEPMASS=553.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_69RM_BESC-847-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run770:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348705 SCANS=27166 83.050201 172.0 93.034599 11.0 109.029602 83.0 111.045303 114.0 121.029602 64.0 123.045303 405.0 137.024506 211.0 147.045197 92.0 147.916199 15.0 147.925903 18.0 155.035095 289.0 173.4991 11.0 202.050201 20.0 202.078796 232.0 202.096603 14.0 202.100998 22.0 202.107407 10.0 207.066299 11.0 223.061401 16.0 403.140594 11.0 415.140015 12.0 447.130402 18.0 507.332397 17.0 507.3685 23.0 553.17157 999.0 553.277588 64.0 553.332825 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348706 PEPMASS=312.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 121.0746 Da; putative annotation: N/A; putative formula: C5H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_18:scan:5151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348706 SCANS=27167 57.033501 33.0 59.012699 93.0 71.012703 83.0 72.991997 11.0 84.020599 15.0 85.015999 10.0 85.028397 626.0 89.0233 215.0 101.023201 82.0 103.002403 13.0 106.027298 12.0 111.007401 25.0 113.0233 58.0 119.033699 56.0 121.028297 34.0 121.051003 10.0 129.018204 67.0 131.033905 27.0 133.014099 17.0 137.034393 18.0 145.060593 25.0 147.028702 101.0 149.033005 121.0 149.045395 93.0 150.039398 18.0 151.060196 57.0 163.060196 29.0 164.056595 67.0 173.008102 12.0 175.024597 13.0 179.055099 34.0 191.0186 93.0 192.009399 14.0 192.051697 999.0 192.105499 12.0 193.055206 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348707 PEPMASS=368.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 189.1969 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348707 SCANS=27168 55.018002 99.0 56.0214 28.0 57.033699 39.0 58.0051 11.0 58.036999 10.0 59.013 627.0 60.0163 84.0 71.013 322.0 72.016403 61.0 72.992302 31.0 73.028702 179.0 74.032097 47.0 83.0131 95.0 84.016502 32.0 85.028801 203.0 86.000298 28.0 86.032303 59.0 87.008102 21.0 89.023804 75.0 90.0271 12.0 95.013397 18.0 99.008301 54.0 100.011703 11.0 101.024002 584.0 102.027298 155.0 113.0242 112.0 114.027298 34.0 119.034798 17.0 143.034607 16.0 159.029694 14.0 161.045197 62.0 162.048599 25.0 348.247101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348708 PEPMASS=540.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Raloxifene (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348708 SCANS=27169 55.248402 14.0 61.388 14.0 64.670601 13.0 75.874603 17.0 81.5952 13.0 89.123703 14.0 93.0345 16.0 99.970001 15.0 128.486603 14.0 158.411102 13.0 160.953903 16.0 205.8461 15.0 207.289993 97.0 207.854599 14.0 239.016907 226.0 240.024796 60.0 241.0327 113.0 257.097504 16.0 267.011505 81.0 293.752197 16.0 360.046112 999.0 361.053894 375.0 472.158386 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348709 PEPMASS=828.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-CMP (delta mass: 506.1601 Da; putative annotation: N/A; putative formula: C22H40N2O-1P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348709 SCANS=27170 78.957603 362.0 96.968201 110.0 110.034698 17.0 111.0187 100.0 211.000504 999.0 212.004105 48.0 322.043701 65.0 323.026001 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348710 PEPMASS=629.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 450.3712 Da; putative annotation: N/A; putative formula: C28H50O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_PLUS_NEG:scan:5742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348710 SCANS=27171 59.013901 253.0 67.849297 16.0 69.932404 51.0 71.013901 144.0 71.365601 18.0 72.993103 75.0 75.0084 27.0 83.050102 16.0 85.0289 18.0 89.0243 283.0 101.024399 214.0 111.081299 23.0 113.025002 89.0 119.0354 109.0 125.097603 20.0 131.0345 18.0 143.034805 21.0 152.995499 45.0 161.044205 30.0 169.271301 15.0 179.055496 56.0 219.150803 26.0 219.175507 407.0 253.216599 28.0 305.285889 75.0 310.406799 16.0 319.300598 107.0 321.314209 31.0 349.258789 28.0 349.310913 616.0 405.372009 22.0 409.202515 31.0 449.362488 128.0 629.389282 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348711 PEPMASS=603.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Glucopyranose - 40.0 eV (delta mass: 424.3207 Da; putative annotation: N/A; putative formula: C26H40N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097042_n:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348711 SCANS=27172 53.162102 29.0 53.2299 27.0 59.009701 71.0 59.012402 999.0 71.012299 129.0 73.027901 99.0 73.377502 38.0 75.007599 42.0 75.126999 33.0 83.012604 49.0 85.028 64.0 87.043503 77.0 89.022903 82.0 98.811401 40.0 99.043404 47.0 101.023102 76.0 113.023003 112.0 113.059303 76.0 125.059196 67.0 139.038696 106.0 139.075302 96.0 151.0755 82.0 152.083099 159.0 153.091202 713.0 159.101196 39.0 161.044205 56.0 171.101593 64.0 205.122894 273.0 223.134094 159.0 294.337311 43.0 367.178406 299.0 385.185699 76.0 399.115204 45.0 427.197388 302.0 516.52417 52.0 557.370789 112.0 603.332886 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348712 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 116.0474 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:4291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348712 SCANS=27173 58.859901 22.0 59.009399 35.0 59.009998 19.0 59.012798 999.0 71.012802 169.0 73.028503 47.0 83.0131 29.0 85.028702 58.0 89.023399 358.0 91.038902 31.0 101.0233 168.0 110.999802 19.0 113.023697 111.0 119.034103 35.0 130.086197 31.0 133.049698 22.0 151.026199 35.0 161.045197 126.0 233.130295 26.0 235.083099 42.0 235.875 21.0 249.096802 23.0 253.093094 244.0 295.092407 30.0 295.128601 116.0 295.226715 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348713 PEPMASS=396.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 203.08 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348713 SCANS=27174 57.0341 60.0 57.034302 65.0 58.029301 63.0 58.029499 66.0 59.013 71.0 59.013199 132.0 59.013401 190.0 59.013599 171.0 59.013802 104.0 71.012703 72.0 71.013 225.0 71.013298 446.0 71.013496 676.0 71.013802 657.0 71.014099 416.0 71.014397 191.0 72.992104 148.0 72.992401 435.0 72.992699 754.0 72.992897 999.0 72.993202 795.0 72.9935 467.0 72.993797 158.0 75.008499 59.0 75.008904 57.0 85.028603 92.0 85.028999 205.0 85.029297 327.0 85.029701 352.0 85.030098 236.0 85.030403 120.0 89.0243 86.0 89.024696 80.0 101.023903 77.0 101.024399 105.0 101.024803 87.0 103.002998 73.0 103.003502 111.0 103.003998 108.0 103.004501 68.0 113.023399 144.0 113.023903 241.0 113.024498 292.0 113.025101 214.0 113.025703 119.0 193.032806 60.0 193.034103 108.0 193.0354 148.0 193.036606 121.0 193.037903 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348714 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 220.0742 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348714 SCANS=27175 57.0336 134.0 58.772701 43.0 59.012798 999.0 59.838799 41.0 60.949299 45.0 69.033203 44.0 71.012802 446.0 72.992203 112.0 73.028297 175.0 85.028198 196.0 87.0075 193.0 87.0438 66.0 89.023102 174.0 96.9589 101.0 97.028603 77.0 99.044296 72.0 101.023003 275.0 111.044601 54.0 113.023102 207.0 113.060204 51.0 121.064903 55.0 125.022797 49.0 137.061707 45.0 161.044403 72.0 163.075699 70.0 399.154999 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348715 PEPMASS=633.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 413.3562 Da; putative annotation: N/A; putative formula: C22H47N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348715 SCANS=27176 56.571602 43.0 59.014 999.0 59.0158 67.0 66.607002 44.0 79.784401 46.0 89.024696 75.0 89.067703 41.0 91.462997 40.0 94.899803 50.0 99.4049 42.0 100.040604 284.0 101.024803 132.0 112.040703 79.0 114.873901 44.0 119.035202 261.0 125.003601 46.0 127.711304 48.0 128.167892 38.0 141.017303 608.0 142.020996 160.0 144.885803 43.0 202.072601 91.0 220.084106 51.0 224.024597 63.0 231.176193 53.0 255.235001 63.0 275.167114 47.0 276.169403 52.0 280.265594 45.0 282.25351 49.0 287.633301 47.0 292.707611 45.0 305.024292 90.0 306.026794 68.0 365.675812 40.0 388.030609 48.0 574.502991 159.0 588.428772 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348716 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 64.9759 Da; putative annotation: N/A; putative formula: C3H-1NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ46:scan:7489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348716 SCANS=27177 61.270699 63.0 61.271198 74.0 61.271801 63.0 63.044399 66.0 63.044998 82.0 63.045601 75.0 99.000198 57.0 99.001404 69.0 99.002602 65.0 118.990097 66.0 118.9916 149.0 118.993202 206.0 118.994797 169.0 118.9963 97.0 141.557907 53.0 141.559906 67.0 141.561905 55.0 142.003799 57.0 142.005798 68.0 142.007797 55.0 153.867096 60.0 153.8694 78.0 153.871704 69.0 162.889099 68.0 162.891602 131.0 162.894104 162.0 162.8965 138.0 162.899002 80.0 162.976105 202.0 162.978607 525.0 162.981094 875.0 162.983597 999.0 162.986099 694.0 162.988602 366.0 162.991104 109.0 164.891602 60.0 164.894196 91.0 164.896698 97.0 164.899307 72.0 206.939896 57.0 206.943497 83.0 206.947006 104.0 206.950607 110.0 206.961304 50.0 206.964905 207.0 206.968506 407.0 206.972107 605.0 206.975601 547.0 206.979202 332.0 206.982803 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348717 PEPMASS=672.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 497.4472 Da; putative annotation: N/A; putative formula: C31H55N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348717 SCANS=27178 55.017899 10.0 57.0336 49.0 59.012901 258.0 69.0336 12.0 71.012901 586.0 72.992104 118.0 73.028503 25.0 74.942802 21.0 74.945503 11.0 75.007797 146.0 85.028503 473.0 87.007797 195.0 89.023399 130.0 95.012901 36.0 99.007797 89.0 101.023499 27.0 103.002701 42.0 113.023499 999.0 115.0028 30.0 117.018501 41.0 129.018402 19.0 131.034195 36.0 133.013504 13.0 157.013596 27.0 169.159302 75.0 175.024307 71.0 193.035095 128.0 197.154404 20.0 214.181198 11.0 215.165207 25.0 239.238205 17.0 240.197006 34.0 266.249207 11.0 282.280487 33.0 300.290894 18.0 480.443298 26.0 498.453888 61.0 656.476379 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348718 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097021_n:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348718 SCANS=27179 56.656601 85.0 59.012299 871.0 61.0261 110.0 61.514099 87.0 67.260101 94.0 71.012398 695.0 73.079903 122.0 78.985397 97.0 85.028 194.0 87.007401 131.0 87.043701 132.0 89.022903 999.0 99.0438 202.0 101.022797 464.0 109.064598 114.0 113.022797 382.0 119.033302 344.0 145.085999 299.0 149.023193 133.0 164.047302 162.0 205.050507 189.0 245.081802 142.0 289.072601 378.0 352.056213 175.0 367.079803 347.0 415.139191 188.0 415.186188 176.0 415.234406 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348719 PEPMASS=725.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kaempferol-7-O-neohesperidoside (delta mass: 132.043 Da; putative annotation: N/A; putative formula: C6H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348719 SCANS=27180 208.872101 17.0 227.034393 51.0 255.029099 249.0 257.045593 74.0 264.461792 20.0 282.913513 18.0 283.023712 22.0 283.995514 29.0 284.032104 918.0 285.039612 604.0 286.044403 22.0 309.039703 85.0 326.041687 45.0 327.050415 266.0 337.092194 227.0 339.0513 48.0 351.05249 30.0 357.060913 50.0 393.060913 152.0 445.113892 51.0 454.260315 19.0 473.108795 179.0 561.124207 999.0 561.225281 34.0 562.127625 84.0 579.134094 149.0 593.150513 122.0 679.263489 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348720 PEPMASS=402.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR101003 Sinapoyl malate|Sinapoyl-(S)-malate|2-O-sinapoylmalate (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:3308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348720 SCANS=27181 53.4245 27.0 54.406799 26.0 55.5075 27.0 59.950001 33.0 60.713501 29.0 61.987301 50.0 63.606701 28.0 67.274696 31.0 71.012901 240.0 74.696404 26.0 87.5289 26.0 91.115601 26.0 94.804703 31.0 95.532402 28.0 106.420898 25.0 109.479797 26.0 115.002899 78.0 119.699997 29.0 120.606903 28.0 121.028503 359.0 127.520798 30.0 135.619705 30.0 147.044693 36.0 149.023697 645.0 154.990601 28.0 156.859604 29.0 164.047394 511.0 172.889404 30.0 173.345901 32.0 179.070404 48.0 179.529205 27.0 190.296906 26.0 208.037903 59.0 213.187698 35.0 217.153702 40.0 223.061096 999.0 223.768707 27.0 235.701706 28.0 238.983795 30.0 294.596985 29.0 295.434906 30.0 303.472107 68.0 357.182587 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348721 PEPMASS=487.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 308.2716 Da; putative annotation: N/A; putative formula: C20H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:8843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348721 SCANS=27182 59.012798 152.0 71.012802 83.0 85.028503 15.0 89.023399 96.0 101.023399 101.0 113.023399 58.0 119.033798 42.0 205.4422 10.0 216.146301 13.0 303.506714 12.0 307.264008 74.0 309.279114 18.0 325.273499 47.0 487.327209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348722 PEPMASS=376.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m32:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348722 SCANS=27183 59.008701 57.0 71.008301 31.0 73.035797 146.0 74.019699 42.0 75.166298 32.0 78.954697 300.0 79.953201 114.0 80.9617 48.0 82.0261 28.0 87.005997 999.0 88.037903 44.0 89.021797 129.0 96.959602 39.0 96.968803 480.0 98.060402 51.0 100.039398 60.0 101.8246 34.0 103.050499 35.0 112.984703 32.0 113.023697 31.0 113.035004 63.0 114.055397 43.0 115.003098 28.0 119.033997 33.0 124.005997 32.0 128.034805 64.0 130.086304 205.0 138.055695 41.0 143.118393 145.0 145.061096 28.0 150.040405 27.0 162.055496 123.0 170.045303 151.0 187.107605 50.0 197.128906 112.0 200.139801 145.0 206.045197 52.0 214.048401 102.0 241.119904 148.0 257.161804 33.0 260.106201 30.0 301.152405 187.0 308.099487 121.0 330.982208 31.0 331.164001 189.0 345.176392 53.0 374.171295 35.0 375.132111 50.0 375.182404 58.0 376.062714 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348723 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 26.9994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060116:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348723 SCANS=27184 85.029602 107.0 86.742897 31.0 89.053299 36.0 91.382797 33.0 91.448997 32.0 95.013802 92.0 98.729698 38.0 107.857101 33.0 111.772797 31.0 112.929497 30.0 113.024399 999.0 121.2612 32.0 126.139603 34.0 131.390106 47.0 131.419998 44.0 131.443802 48.0 131.456696 41.0 131.465698 133.0 131.480301 41.0 131.486603 108.0 131.492203 95.0 131.496597 46.0 131.500107 43.0 131.5121 121.0 131.525101 58.0 131.533203 53.0 131.545502 30.0 136.679001 30.0 137.514496 36.0 155.667297 35.0 159.259796 34.0 164.047607 116.0 167.238495 31.0 175.024597 713.0 175.755096 31.0 178.050903 93.0 179.071106 433.0 201.194107 35.0 201.946198 45.0 218.051804 31.0 233.456696 37.0 243.7061 33.0 246.3853 34.0 265.197205 32.0 266.83371 30.0 310.099701 53.0 332.397888 36.0 337.093903 42.0 343.021606 33.0 348.237305 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348724 PEPMASS=368.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 170.0577 Da; putative annotation: N/A; putative formula: C8H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348724 SCANS=27185 75.7771 14.0 81.034897 25.0 82.025803 26.0 82.030296 293.0 85.030296 26.0 92.051399 38.0 94.030502 134.0 107.038696 24.0 108.046799 890.0 109.0308 15.0 110.0634 23.0 112.041901 221.0 124.040703 76.0 125.061501 77.0 126.056396 49.0 136.040497 999.0 179.772003 17.0 198.039307 157.0 245.511703 15.0 351.85141 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348725 PEPMASS=816.621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 637.565 Da; putative annotation: N/A; putative formula: C40H79NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:11814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348725 SCANS=27186 59.012501 999.0 60.552299 100.0 60.972801 99.0 68.125 103.0 69.256203 884.0 71.012398 327.0 71.079201 98.0 76.181503 102.0 79.683098 103.0 85.028297 127.0 89.023399 215.0 96.779701 399.0 101.022797 279.0 113.023201 205.0 119.033699 231.0 155.682602 113.0 179.054001 117.0 180.553406 111.0 203.463898 118.0 207.585495 143.0 293.308594 118.0 449.452698 120.0 585.510986 120.0 590.55072 259.0 608.56488 189.0 662.79657 137.0 770.620483 900.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348726 PEPMASS=169.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 59.0624 Da; putative annotation: N/A; putative formula: H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C10:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348726 SCANS=27187 51.8708 46.0 54.5 52.0 69.034103 339.0 71.049698 215.0 71.907097 51.0 94.229599 70.0 99.869499 80.0 100.967499 461.0 103.980202 77.0 110.024803 74.0 123.081802 139.0 125.097198 999.0 125.373596 64.0 142.383698 67.0 147.716202 66.0 153.1082 58.0 169.087494 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348727 PEPMASS=955.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 792.4319 Da; putative annotation: N/A; putative formula: C42H64O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097142_n:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348727 SCANS=27188 52.537601 56.0 59.012402 999.0 69.033096 441.0 70.366402 62.0 71.012199 248.0 73.028099 109.0 75.007202 127.0 84.281303 60.0 85.027901 247.0 89.022797 171.0 95.012398 90.0 95.048798 920.0 99.007202 116.0 101.022903 268.0 103.038597 98.0 113.022903 198.0 115.038597 120.0 121.064697 540.0 125.095497 91.0 131.033798 74.0 143.033295 152.0 147.080704 223.0 163.060806 90.0 169.086395 222.0 173.097504 66.0 205.071198 132.0 295.108093 72.0 314.869598 62.0 367.116486 77.0 394.311188 67.0 441.476807 84.0 574.399719 89.0 903.481384 76.0 955.495117 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348728 PEPMASS=233.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 68.0224 Da; putative annotation: N/A; putative formula: N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348728 SCANS=27189 54.690899 46.0 59.0131 56.0 65.039101 999.0 67.018204 70.0 80.098297 50.0 89.039497 240.0 91.055199 115.0 92.043098 80.0 92.995598 97.0 93.0345 191.0 103.052803 118.0 116.983902 853.0 117.059196 184.0 119.035202 96.0 119.677299 62.0 128.980896 69.0 130.028305 106.0 143.037201 351.0 144.976593 94.0 145.052399 291.0 147.981598 56.0 159.030502 50.0 162.986694 182.0 166.980896 195.0 172.977203 57.0 176.143494 55.0 182.979004 68.0 192.983795 121.0 204.982407 184.0 212.991592 104.0 232.979996 218.0 233.0009 116.0 233.041306 119.0 233.151001 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348729 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6_methoxy_1H_indole_3_carbaldehyde (delta mass: 15.994 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_E:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348729 SCANS=27190 59.012299 14.0 119.015602 12.0 174.058304 181.0 174.899704 36.0 175.042404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348730 PEPMASS=351.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 158.0584 Da; putative annotation: N/A; putative formula: C8H14O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_046:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348730 SCANS=27191 55.291199 84.0 59.012699 583.0 71.012802 272.0 72.992104 137.0 83.012398 171.0 85.028 140.0 89.022903 213.0 99.044098 96.0 102.990601 89.0 103.002098 999.0 105.405403 78.0 113.023499 118.0 115.003197 86.0 128.738998 78.0 131.112595 99.0 147.117096 89.0 175.021606 105.0 176.014297 80.0 194.139694 80.0 332.168091 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348731 PEPMASS=214.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 35.8229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348731 SCANS=27192 59.012699 284.0 61.987301 106.0 71.012901 241.0 72.3507 10.0 87.008301 12.0 89.023598 408.0 94.440399 12.0 98.393898 10.0 101.023697 78.0 102.060402 14.0 110.051399 10.0 113.023697 111.0 122.893402 854.0 143.034103 50.0 144.991302 46.0 149.0448 14.0 161.044296 50.0 168.886002 418.0 179.054901 192.0 186.896606 999.0 214.878693 58.0 214.991501 20.0 215.009003 200.0 215.031494 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348732 PEPMASS=675.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 496.304 Da; putative annotation: NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-; putative formula: C27H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348732 SCANS=27193 55.017502 11.0 59.012299 302.0 71.012299 268.0 72.9916 19.0 73.028099 42.0 83.012299 37.0 85.028 58.0 87.007202 96.0 89.022903 422.0 97.028198 54.0 99.0075 23.0 101.023003 409.0 113.023003 187.0 119.0336 186.0 125.023102 160.0 131.0336 35.0 133.049896 10.0 141.018204 12.0 143.033707 75.0 149.044693 19.0 161.044601 107.0 167.033798 11.0 179.055099 92.0 217.071793 11.0 221.066605 23.0 235.082199 157.0 253.092606 65.0 263.077606 12.0 277.217285 999.0 287.077606 24.0 305.088104 32.0 323.096588 12.0 397.135193 330.0 415.145813 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348733 PEPMASS=627.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 476.174 Da; putative annotation: N/A; putative formula: C15H20N14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G9_252:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348733 SCANS=27194 59.013199 339.0 69.812897 21.0 70.987 21.0 71.013298 204.0 76.778397 21.0 83.742699 26.0 89.0243 232.0 101.0243 99.0 107.348801 26.0 113.024597 87.0 119.035103 81.0 143.035599 30.0 149.045105 27.0 151.061096 154.0 179.055893 33.0 224.314697 24.0 232.522598 27.0 313.114288 999.0 331.079803 93.0 372.269012 30.0 527.022278 27.0 582.237915 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348734 PEPMASS=411.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 96.0573 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:10752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348734 SCANS=27195 52.662102 75.0 54.942902 67.0 55.6973 88.0 57.2463 66.0 62.3046 72.0 62.384399 76.0 67.031998 80.0 70.3937 76.0 71.013199 98.0 74.639603 82.0 78.977997 80.0 81.5495 75.0 89.3685 81.0 93.3181 86.0 98.1633 80.0 99.3078 80.0 108.0215 316.0 109.029404 569.0 115.409798 86.0 123.896599 95.0 152.011398 999.0 153.019608 456.0 163.039993 235.0 164.043503 166.0 185.247894 98.0 211.528107 95.0 217.113007 91.0 260.019287 89.0 307.506012 95.0 315.073914 140.0 320.831207 91.0 411.13031 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348735 PEPMASS=414.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 80.9573 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348735 SCANS=27196 74.0065 82.0 80.049599 46.0 80.958397 58.0 114.037399 43.0 135.059296 60.0 137.072998 124.0 144.029007 48.0 149.031998 75.0 157.077301 114.0 165.042206 38.0 166.012207 45.0 168.907898 41.0 171.059006 43.0 172.094406 40.0 173.024002 81.0 174.056 163.0 180.0793 55.0 192.048492 999.0 193.052307 73.0 217.982193 58.0 224.997604 36.0 240.945496 41.0 250.025803 65.0 254.940506 71.0 255.111801 175.0 256.119385 71.0 263.041992 33.0 273.00769 64.0 276.905396 40.0 281.050598 135.0 285.112396 39.0 286.140594 66.0 289.099304 89.0 298.022888 40.0 302.040894 48.0 311.084686 81.0 313.019409 45.0 332.999603 39.0 333.089905 103.0 347.143402 38.0 351.064209 48.0 354.242096 69.0 355.073212 375.0 355.501892 32.0 371.048004 63.0 373.03891 80.0 412.116699 37.0 413.095886 60.0 413.362091 72.0 414.028412 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348736 PEPMASS=457.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 278.1149 Da; putative annotation: N/A; putative formula: C16H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348736 SCANS=27197 52.088402 31.0 58.0051 69.0 59.0131 487.0 71.013298 592.0 71.776901 32.0 71.781097 34.0 72.992599 146.0 74.302696 33.0 75.195801 31.0 83.013298 59.0 85.029099 165.0 87.008301 93.0 89.024101 605.0 95.013802 58.0 100.731201 34.0 101.024498 326.0 109.029503 39.0 113.024696 214.0 119.034698 236.0 121.029503 45.0 122.768402 36.0 133.029404 255.0 135.044998 999.0 148.0522 39.0 149.060593 236.0 161.024307 916.0 177.055603 352.0 179.034897 503.0 179.319199 42.0 189.128906 41.0 221.045593 167.0 251.055603 86.0 268.082611 44.0 277.108093 103.0 281.065887 171.0 295.103394 883.0 341.08609 89.0 416.154388 44.0 457.129303 671.0 457.174011 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348737 PEPMASS=446.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080604:Pesticide_Mix3_neg:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348737 SCANS=27198 113.020798 49.0 146.961304 64.0 156.026703 67.0 174.9561 147.0 195.954102 999.0 220.949097 120.0 221.933594 11.0 242.943604 42.0 290.987091 22.0 294.964691 121.0 315.955414 92.0 318.949097 11.0 322.983887 11.0 338.955109 627.0 338.987701 12.0 340.982697 28.0 346.993195 10.0 358.961395 44.0 366.982788 12.0 378.966888 76.0 386.988586 13.0 406.975006 18.0 426.980713 17.0 446.988007 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348738 PEPMASS=431.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 278.0997 Da; putative annotation: N/A; putative formula: C11H18O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348738 SCANS=27199 59.0131 22.0 68.997704 11.0 71.013496 94.0 73.028999 17.0 79.018997 13.0 85.029099 109.0 85.840897 10.0 87.0084 17.0 89.0242 174.0 95.013802 72.0 99.008797 12.0 101.024696 23.0 101.088898 11.0 108.021698 609.0 109.029503 226.0 111.215698 10.0 113.024498 31.0 123.008904 68.0 129.474701 13.0 133.050797 34.0 135.009399 12.0 135.045898 11.0 152.011597 610.0 153.019302 177.0 239.091995 12.0 268.037415 119.0 269.046387 32.0 296.802307 14.0 297.060699 35.0 315.07251 70.0 387.092712 73.0 431.119812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348739 PEPMASS=389.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucobrassicanapin (delta mass: 2.9984 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348739 SCANS=27200 64.969803 19.0 71.013702 56.0 74.990601 763.0 75.992798 37.0 76.986603 126.0 79.956802 191.0 80.965302 40.0 81.9533 26.0 85.029198 38.0 89.023499 18.0 95.951897 712.0 96.959602 999.0 97.139801 12.0 97.9487 120.0 98.955803 174.0 101.024399 10.0 119.034302 48.0 145.050598 11.0 195.0327 16.0 259.013611 15.0 274.986908 17.0 386.057587 61.0 387.061493 80.0 388.056213 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348740 PEPMASS=872.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 36:3 (delta mass: 132.0455 Da; putative annotation: N/A; putative formula: C4H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348740 SCANS=27201 57.819401 13.0 63.5308 13.0 77.745598 14.0 78.958702 60.0 112.986099 16.0 122.000999 18.0 140.011703 47.0 141.838196 15.0 152.995697 71.0 175.671005 13.0 196.0383 24.0 279.233704 999.0 280.235992 17.0 281.249512 473.0 394.697388 15.0 416.592102 16.0 417.244904 27.0 478.296906 26.0 740.531982 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348741 PEPMASS=423.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348741 SCANS=27202 55.018101 16.0 57.0336 67.0 59.013 136.0 71.009499 15.0 71.0131 258.0 72.992302 61.0 75.008102 514.0 79.956596 73.0 84.021103 11.0 84.044899 10.0 85.0243 18.0 85.028999 406.0 87.008202 146.0 89.024002 45.0 92.0858 44.0 95.013397 21.0 96.959801 48.0 99.008499 72.0 101.071503 20.0 106.980202 10.0 107.050201 15.0 112.016602 69.0 113.024399 333.0 115.002998 13.0 116.011398 40.0 117.019402 24.0 123.619003 11.0 127.051102 150.0 128.0354 24.0 133.065903 10.0 140.108093 43.0 145.062103 222.0 153.108002 11.0 164.047806 47.0 175.024902 11.0 179.072098 25.0 179.108398 12.0 207.149994 49.0 269.150787 273.0 270.152893 23.0 271.151794 12.0 355.103912 47.0 355.139893 999.0 356.147308 282.0 455.647888 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348742 PEPMASS=785.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 610.2763 Da; putative annotation: N/A; putative formula: C39H46S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348742 SCANS=27203 57.033699 45.0 59.013 167.0 71.0131 277.0 72.992401 169.0 73.028801 41.0 75.008102 42.0 85.028999 513.0 86.032501 11.0 87.008202 40.0 89.023903 70.0 92.085197 43.0 95.013496 129.0 99.008499 62.0 101.024101 42.0 103.003403 88.0 113.024399 999.0 114.027702 41.0 115.003799 45.0 129.019699 25.0 131.034897 36.0 133.014404 123.0 153.017197 33.0 154.996506 68.0 157.013901 15.0 159.117905 143.0 175.024704 185.0 193.035004 164.0 205.123306 64.0 215.018005 41.0 287.12851 13.0 381.154602 74.0 382.160614 16.0 403.137604 42.0 433.236389 38.0 579.171509 68.0 609.268127 110.0 610.268188 32.0 785.301208 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348743 PEPMASS=629.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 450.1368 Da; putative annotation: N/A; putative formula: C31H18N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:5018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348743 SCANS=27204 58.005299 16.0 59.013199 121.0 71.013298 138.0 72.992599 19.0 85.029198 18.0 89.0242 220.0 101.0243 158.0 113.024399 73.0 119.035004 94.0 131.035095 21.0 149.045395 97.0 153.055496 26.0 179.035202 22.0 179.055893 64.0 209.066605 24.0 269.087708 92.0 359.098297 999.0 629.193481 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348744 PEPMASS=595.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 416.1677 Da; putative annotation: N/A; putative formula: C32H20N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348744 SCANS=27205 50.282101 27.0 58.261902 28.0 59.012501 999.0 61.986801 134.0 71.012398 346.0 72.058899 30.0 73.028198 177.0 75.007599 44.0 83.012299 99.0 85.027901 94.0 87.007301 99.0 89.023003 422.0 91.797997 100.0 96.968399 34.0 97.2742 30.0 99.007004 46.0 101.023003 457.0 102.269798 34.0 113.022903 270.0 114.569901 33.0 119.033401 150.0 121.028099 42.0 137.022598 42.0 143.013199 30.0 150.067093 40.0 161.044098 67.0 165.090897 87.0 175.111496 37.0 176.046707 39.0 179.054993 107.0 207.950104 33.0 219.438599 35.0 221.066101 244.0 225.112396 907.0 229.930496 34.0 249.112396 275.0 267.124908 36.0 323.097412 43.0 333.381805 35.0 341.108887 48.0 408.746704 34.0 523.806519 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348745 PEPMASS=433.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 90.0854 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348745 SCANS=27206 59.0144 407.0 63.280602 65.0 71.014603 243.0 89.024696 452.0 89.780197 64.0 101.0252 207.0 112.529503 65.0 113.025101 164.0 114.934402 66.0 119.035004 133.0 172.954697 67.0 227.072495 999.0 313.075409 152.0 343.125397 69.0 347.0401 93.0 433.098389 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348746 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 95.9975 Da; putative annotation: N/A; putative formula: C3N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-4_IR002__089:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348746 SCANS=27207 55.0172 19.0 58.004501 19.0 59.012199 620.0 71.012199 290.0 73.027901 56.0 83.012199 30.0 83.774002 11.0 87.007202 20.0 89.022697 348.0 96.152901 12.0 101.022797 999.0 104.692902 11.0 113.022903 68.0 119.033401 671.0 131.033798 25.0 143.033203 12.0 149.044296 53.0 158.849304 13.0 167.201797 11.0 191.054901 26.0 198.882996 72.0 209.065994 186.0 212.003693 13.0 245.043701 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348747 PEPMASS=742.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 563.4211 Da; putative annotation: N/A; putative formula: C30H61NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:7604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348747 SCANS=27208 59.012402 108.0 59.389198 26.0 70.790497 31.0 70.7948 11.0 71.012299 80.0 77.3909 14.0 77.395798 52.0 87.007202 14.0 89.022903 229.0 101.023003 142.0 113.023102 82.0 119.0336 189.0 131.033707 24.0 143.033798 52.0 149.044403 19.0 161.044296 53.0 179.055298 125.0 253.217697 17.0 255.2323 44.0 277.217804 20.0 278.220001 18.0 279.231201 12.0 416.22879 17.0 516.481689 17.0 534.48938 471.0 534.572327 14.0 696.54248 999.0 742.507019 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348748 PEPMASS=329.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 150.0333 Da; putative annotation: Homogentisic acid; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348748 SCANS=27209 55.895302 18.0 59.014198 342.0 71.014198 238.0 73.029701 37.0 78.959801 17.0 85.0299 65.0 89.024803 197.0 93.172699 19.0 96.960602 29.0 101.024902 211.0 113.0252 97.0 119.035599 104.0 121.030502 30.0 122.038002 999.0 123.045799 340.0 129.868195 61.0 135.046005 29.0 137.061707 47.0 143.035294 18.0 149.105804 16.0 150.104797 16.0 150.319504 16.0 154.947205 23.0 159.030594 24.0 161.046097 106.0 165.055603 107.0 177.056107 61.0 177.962006 16.0 223.969498 227.0 255.000595 37.0 285.098694 36.0 292.812103 36.0 311.166199 19.0 329.091187 80.0 329.171112 31.0 329.213806 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348749 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348749 SCANS=27210 59.0149 228.0 71.014702 607.0 75.007797 212.0 79.957497 114.0 85.028503 274.0 87.009201 319.0 88.985497 103.0 89.023697 999.0 93.032097 148.0 95.015198 110.0 99.007698 151.0 99.042603 105.0 101.021202 337.0 101.027802 265.0 103.003197 586.0 108.020103 364.0 109.028702 381.0 111.010201 335.0 113.0224 349.0 119.035202 327.0 121.031097 100.0 123.044197 102.0 123.051201 105.0 125.023499 161.0 129.019806 272.0 131.033203 114.0 133.016006 126.0 133.029495 132.0 135.039001 96.0 135.045898 173.0 137.022995 119.0 141.0242 97.0 147.054001 120.0 147.066101 101.0 152.011795 304.0 153.019196 262.0 159.031601 103.0 161.022995 331.0 161.031693 235.0 163.039505 120.0 167.035294 298.0 191.015701 107.0 191.025803 119.0 191.043106 103.0 191.0578 373.0 193.030304 100.0 193.038696 109.0 215.001404 112.0 301.007294 244.0 341.11499 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348750 PEPMASS=237.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 42.0617 Da; putative annotation: N/A; putative formula: C2H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348750 SCANS=27211 41.001598 47.0 43.0173 47.0 44.997398 141.0 57.032001 235.0 59.012402 866.0 61.983299 288.0 71.008904 392.0 73.028099 94.0 75.008598 188.0 77.035301 94.0 78.951599 47.0 80.962303 47.0 83.046898 94.0 84.005096 47.0 85.025803 275.0 87.008301 235.0 89.018997 188.0 94.973602 47.0 96.954697 94.0 99.012199 47.0 101.0532 47.0 107.050697 47.0 109.032997 47.0 116.922203 47.0 121.033501 47.0 123.081398 94.0 129.013794 94.0 130.035904 47.0 131.086105 47.0 133.066299 94.0 143.050201 94.0 149.096802 999.0 150.083496 47.0 159.076096 141.0 160.080902 94.0 165.053406 47.0 175.110992 94.0 177.048706 94.0 193.070206 47.0 195.071106 47.0 197.058701 40.0 201.143707 40.0 203.075806 40.0 210.072601 94.0 221.0616 47.0 222.067902 94.0 235.080902 47.0 236.083893 141.0 236.959305 47.0 237.084793 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348751 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 150.0681 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348751 SCANS=27212 71.013603 189.0 73.029404 42.0 85.029404 44.0 87.008698 25.0 89.0243 207.0 101.0243 220.0 105.019302 41.0 113.0243 141.0 119.035004 112.0 121.029404 941.0 131.034805 52.0 131.071304 74.0 134.037506 27.0 135.045105 86.0 143.034897 45.0 147.903793 27.0 147.914001 45.0 147.923492 46.0 147.932404 32.0 149.045502 28.0 151.0401 30.0 160.016602 64.0 161.024399 155.0 161.045502 128.0 163.0401 29.0 175.0401 63.0 176.047897 148.0 177.019196 45.0 179.035004 238.0 179.056198 427.0 191.055893 31.0 191.071396 61.0 193.050507 29.0 194.058395 387.0 202.050293 56.0 202.078796 730.0 202.096695 39.0 202.100998 72.0 202.1073 31.0 209.070297 23.0 209.082001 999.0 209.093506 32.0 211.076996 41.0 221.066696 69.0 323.098999 188.0 445.1362 171.0 445.172607 579.0 445.205688 30.0 455.156189 36.0 491.172089 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348752 PEPMASS=411.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 262.1936 Da; putative annotation: N/A; putative formula: C17H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348752 SCANS=27213 57.034302 70.0 59.013699 999.0 71.013702 57.0 71.050201 50.0 72.992798 62.0 73.029297 60.0 75.008698 47.0 79.957298 327.0 80.965103 177.0 83.050301 52.0 85.029503 105.0 85.065903 41.0 87.044899 40.0 96.960098 172.0 97.065598 41.0 99.044899 40.0 101.0242 47.0 109.066101 40.0 111.008797 40.0 111.081596 40.0 115.039803 63.0 125.097298 49.0 127.076599 44.0 135.081604 49.0 165.128296 62.0 209.1185 52.0 221.118393 82.0 261.185699 59.0 287.200714 53.0 305.177612 64.0 305.212799 82.0 309.171814 42.0 323.223114 65.0 329.175598 46.0 331.192291 177.0 331.226013 51.0 339.178711 40.0 349.204193 46.0 349.239197 165.0 351.180298 47.0 351.21759 211.0 353.197815 72.0 367.055206 47.0 367.206604 104.0 367.249115 227.0 393.188599 104.0 393.234589 153.0 411.152313 705.0 411.198792 680.0 411.240906 847.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348753 PEPMASS=136.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 26.9618 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348753 SCANS=27214 19.540501 17.0 19.653799 17.0 20.052401 17.0 20.0716 17.0 20.688 17.0 20.874599 17.0 21.2271 17.0 22.647499 18.0 22.7507 17.0 22.8752 17.0 25.547199 17.0 28.941999 18.0 40.019501 179.0 40.027599 18.0 41.0144 78.0 41.998501 999.0 42.009998 18.0 42.571201 30.0 44.3881 17.0 47.4464 17.0 48.971699 17.0 49.010502 18.0 49.2132 17.0 49.246399 17.0 53.555901 18.0 58.0294 118.0 64.006599 170.0 65.014503 170.0 65.750603 18.0 66.010803 83.0 66.117996 48.0 66.1269 43.0 67.019096 98.0 69.2248 18.0 79.957901 296.0 92.027199 185.0 92.039902 18.0 93.033501 78.0 96.960098 96.0 97.539299 39.0 101.5718 50.0 105.961098 139.0 109.0438 65.0 114.009804 314.0 131.870102 70.0 135.972397 83.0 135.989197 26.0 136.867706 52.0 136.891098 35.0 137.1521 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348754 PEPMASS=444.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 269.9563 Da; putative annotation: N/A; putative formula: C5H10N4O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348754 SCANS=27215 57.033199 26.0 59.012402 137.0 71.012299 48.0 72.991501 11.0 74.023102 17.0 75.007202 37.0 85.027802 204.0 87.007103 26.0 89.022903 17.0 90.0 10.0 95.012199 83.0 99.007004 63.0 100.901901 13.0 103.0019 32.0 111.043198 14.0 113.022697 427.0 115.001602 15.0 116.927299 11.0 116.970703 430.0 117.017899 21.0 129.017303 22.0 141.015106 58.0 175.023193 91.0 198.973007 32.0 269.043701 999.0 270.045898 18.0 280.975891 34.0 281.032715 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348755 PEPMASS=1083.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 920.4609 Da; putative annotation: N/A; putative formula: C57H64N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348755 SCANS=27216 55.017601 31.0 57.0331 56.0 59.012402 857.0 71.008698 60.0 71.012398 775.0 72.991798 45.0 73.028099 333.0 79.8965 32.0 83.012497 139.0 85.028198 388.0 87.007401 109.0 87.0439 37.0 89.023003 598.0 95.012398 80.0 97.028198 98.0 99.007301 115.0 101.023003 999.0 103.038696 157.0 111.007202 86.0 112.984398 53.0 113.023201 419.0 115.0382 59.0 119.033699 243.0 121.553398 35.0 124.015198 150.0 125.023102 166.0 129.018204 78.0 131.033905 139.0 141.018402 40.0 142.612 35.0 143.033798 189.0 159.028397 94.0 161.044907 134.0 163.060196 168.0 205.071198 141.0 240.931595 36.0 716.599182 40.0 909.608093 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348756 PEPMASS=211.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 69.0973 Da; putative annotation: N/A; putative formula: C5H11NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pools_4_01_14330:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348756 SCANS=27217 55.275398 15.0 59.0173 32.0 59.047001 24.0 59.117001 33.0 78.1959 95.0 81.034203 39.0 92.025902 52.0 96.959999 208.0 104.168701 21.0 110.036102 195.0 111.0457 49.0 113.176201 29.0 115.027702 46.0 123.118896 175.0 124.072899 42.0 127.0411 68.0 136.017197 68.0 136.207199 17.0 137.071594 61.0 137.097595 61.0 137.341904 17.0 138.100601 48.0 139.076202 110.0 139.112503 98.0 139.531601 19.0 142.002594 60.0 151.838394 56.0 154.063599 43.0 167.107697 999.0 167.210999 17.0 167.304199 20.0 167.410004 20.0 167.442001 27.0 167.545395 30.0 167.657303 24.0 167.740295 30.0 168.057999 32.0 168.106796 63.0 168.734207 31.0 169.302002 17.0 172.629196 15.0 183.102402 57.0 184.107697 75.0 193.086395 62.0 194.092499 79.0 200.499695 21.0 211.036606 117.0 211.097702 232.0 211.1315 121.0 211.485794 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348757 PEPMASS=762.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 583.5182 Da; putative annotation: N/A; putative formula: C35H69NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348757 SCANS=27218 59.012798 999.0 59.016201 35.0 61.987202 48.0 71.012802 439.0 85.028397 88.0 87.008003 29.0 89.0233 720.0 94.077202 25.0 95.0131 26.0 101.0233 440.0 108.659203 26.0 112.984497 50.0 113.023399 245.0 119.033897 340.0 120.037102 29.0 131.033997 35.0 143.034103 63.0 179.055893 58.0 225.222305 112.0 226.225296 38.0 241.549393 26.0 253.216507 37.0 271.227386 44.0 282.279694 80.0 296.260101 64.0 303.296692 81.0 344.227295 37.0 355.405212 27.0 536.504883 237.0 537.507812 60.0 554.513916 119.0 555.516907 52.0 562.381287 30.0 716.57019 83.0 717.569214 54.0 744.64502 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348758 PEPMASS=635.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU021153 Zearalenone|(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (delta mass: 318.1489 Da; putative annotation: N/A; putative formula: C19H18N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348758 SCANS=27219 57.034 187.0 61.155102 23.0 68.457397 21.0 69.033997 28.0 81.034897 32.0 91.908401 30.0 92.032303 24.0 103.055603 92.0 105.0354 26.0 107.050499 110.0 115.953796 24.0 119.050499 71.0 126.351997 26.0 129.092102 120.0 130.042496 229.0 131.0504 999.0 132.021896 84.0 133.029907 44.0 133.066605 27.0 143.050598 96.0 146.037704 29.0 147.045502 218.0 149.024796 46.0 149.061005 123.0 159.045593 50.0 159.081802 53.0 160.016693 371.0 161.025696 43.0 161.061493 82.0 162.250702 23.0 174.032593 59.0 175.0401 535.0 175.076202 23.0 187.039902 253.0 193.087204 138.0 203.071899 33.0 247.133698 26.0 273.150085 60.0 317.140594 97.0 363.212097 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348759 PEPMASS=263.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348759 SCANS=27220 52.989399 20.0 57.0331 78.0 58.0047 28.0 58.0285 20.0 59.009602 36.0 59.012501 667.0 63.670799 18.0 69.685799 86.0 70.028603 28.0 71.012497 316.0 71.048897 26.0 72.991699 34.0 73.028 47.0 83.048698 36.0 85.028 63.0 85.064301 87.0 86.7649 16.0 87.043503 37.0 89.023102 178.0 94.061699 15.0 95.048599 21.0 96.7789 34.0 99.080002 20.0 101.023003 22.0 113.059502 121.0 115.038803 99.0 115.074699 29.0 125.059196 22.0 131.033997 28.0 131.070007 116.0 132.065308 131.0 142.235306 19.0 145.085403 39.0 146.639297 19.0 159.100906 42.0 174.764496 18.0 178.6763 19.0 183.137802 32.0 203.102707 53.0 245.139297 118.0 263.084412 28.0 263.112915 999.0 263.149109 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348760 PEPMASS=145.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 37.8852 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank_neg_02:scan:9507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348760 SCANS=27221 51.901901 128.0 53.030602 145.0 59.468601 143.0 67.878799 131.0 72.008499 139.0 77.879799 108.0 81.237999 129.0 85.030998 118.0 87.925102 526.0 95.896797 144.0 102.948799 160.0 103.920197 999.0 105.935799 159.0 106.943604 201.0 108.053596 135.0 123.946198 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348761 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid; LC-tDDA; CE10 (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348761 SCANS=27222 57.034401 29.0 59.013802 33.0 65.003197 69.0 69.0345 11.0 72.993103 19.0 73.029503 21.0 79.957397 98.0 80.965202 14.0 81.034599 31.0 83.050301 156.0 85.029404 17.0 87.008797 15.0 93.034599 28.0 93.0709 27.0 94.042297 21.0 95.013901 17.0 95.0467 11.0 95.050301 476.0 97.029404 13.0 107.050301 45.0 108.021698 51.0 109.029297 54.0 109.065804 139.0 111.008698 15.0 111.044701 15.0 113.024399 21.0 113.035698 14.0 113.060699 15.0 118.924202 12.0 119.050301 21.0 122.0373 465.0 123.045097 13.0 123.081596 18.0 125.024498 160.0 125.097298 46.0 127.0401 74.0 135.045105 37.0 136.988007 13.0 137.024307 15.0 137.060806 999.0 139.039902 14.0 139.076401 11.0 149.060898 57.0 151.076599 25.0 153.055801 40.0 163.040207 90.0 169.087296 55.0 181.051102 38.0 213.022705 237.0 213.076904 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348762 PEPMASS=253.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 74.0745 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348762 SCANS=27223 55.265598 49.0 59.012798 288.0 63.612999 57.0 66.326698 58.0 71.013 136.0 75.007797 91.0 78.958099 70.0 84.006203 53.0 87.007599 67.0 89.023399 999.0 96.678299 52.0 101.023201 239.0 102.6549 46.0 108.055801 68.0 110.071198 108.0 113.023697 147.0 116.0709 457.0 119.033997 91.0 121.0494 74.0 126.988297 52.0 127.051102 69.0 138.369598 57.0 154.061401 91.0 154.774399 63.0 161.044998 112.0 163.060593 64.0 177.589005 53.0 179.055893 59.0 180.921494 124.0 191.129501 91.0 193.071106 51.0 207.088196 214.0 208.952896 155.0 209.140106 392.0 221.727707 106.0 251.739105 55.0 252.945297 55.0 253.098907 86.0 253.130203 828.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348763 PEPMASS=190.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 23.0257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348763 SCANS=27224 52.327099 72.0 59.013699 408.0 59.0294 72.0 61.0177 210.0 63.673 83.0 91.377296 90.0 100.077003 169.0 102.056099 609.0 103.059601 119.0 104.060204 469.0 128.035294 636.0 129.039001 139.0 130.039993 999.0 143.827194 91.0 144.067001 150.0 146.071198 432.0 148.050201 151.0 167.0392 84.0 172.050507 508.0 190.061096 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348764 PEPMASS=547.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 396.2159 Da; putative annotation: N/A; putative formula: C22H36O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348764 SCANS=27225 50.9221 75.0 55.018002 85.0 55.927101 100.0 58.5877 91.0 59.012901 620.0 61.142601 93.0 71.013 657.0 73.028702 194.0 79.3703 93.0 79.903 95.0 81.9645 101.0 84.960503 108.0 85.028702 193.0 89.023804 231.0 89.747101 102.0 90.343102 103.0 91.039703 186.0 91.890999 156.0 92.927399 175.0 101.024101 387.0 113.0242 309.0 125.023804 130.0 127.655403 116.0 133.0513 141.0 138.049805 97.0 143.236404 104.0 168.073898 107.0 235.082993 297.0 261.907288 154.0 365.217285 173.0 517.040771 143.0 527.271729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348765 PEPMASS=468.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:STD_MIX_80_98_NEG:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348765 SCANS=27226 59.012402 23.0 69.122101 13.0 71.2677 44.0 71.271698 35.0 76.038101 14.0 87.007301 999.0 88.430901 13.0 97.311996 13.0 98.0597 31.0 100.0392 61.0 101.022797 33.0 108.305397 16.0 119.033897 72.0 126.055199 22.0 146.960999 16.0 156.225296 17.0 170.0448 203.0 218.764694 15.0 290.088501 143.0 468.13739 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348766 PEPMASS=421.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309145 N-Fructosyl isoleucine (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348766 SCANS=27227 101.025703 41.0 128.035202 49.0 130.087799 999.0 172.099106 33.0 202.109207 194.0 214.108994 24.0 232.121506 12.0 244.118103 11.0 259.1297 18.0 292.107513 25.0 292.140289 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348767 PEPMASS=575.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 394.1183 Da; putative annotation: N/A; putative formula: C19H23O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098432_n:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348767 SCANS=27228 50.424099 33.0 59.012299 311.0 60.4142 34.0 71.012299 111.0 71.246399 34.0 73.028099 163.0 78.957497 132.0 82.6539 41.0 85.028 71.0 85.530098 41.0 87.0438 62.0 87.432602 37.0 89.022903 176.0 90.468201 40.0 96.958603 82.0 96.968201 999.0 99.0438 88.0 101.023102 308.0 103.038399 93.0 111.043404 39.0 112.829399 40.0 115.038498 106.0 125.059402 42.0 143.033798 116.0 161.133102 105.0 163.060303 195.0 165.054596 87.0 165.849106 43.0 166.026505 65.0 181.050201 158.0 195.065796 217.0 205.071899 137.0 205.123001 272.0 249.113602 216.0 345.172607 63.0 367.152802 70.0 507.225311 70.0 529.202576 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348768 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348768 SCANS=27229 59.012501 70.0 61.986801 64.0 71.012398 95.0 75.007301 973.0 76.310898 25.0 78.4338 31.0 85.027901 38.0 89.023003 68.0 91.897301 31.0 92.178398 65.0 101.023201 89.0 103.002296 999.0 104.005798 56.0 165.039703 49.0 201.872498 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348769 PEPMASS=625.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 282.1464 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348769 SCANS=27230 52.218102 40.0 55.833199 49.0 56.457401 42.0 57.103001 39.0 59.013199 316.0 59.501301 41.0 67.104202 41.0 67.744797 44.0 71.013199 218.0 76.919403 48.0 83.049698 73.0 87.008202 58.0 89.024002 285.0 89.847198 58.0 99.1371 61.0 101.024101 275.0 108.571098 55.0 113.024399 117.0 119.034798 99.0 121.029297 64.0 125.024101 240.0 126.675499 52.0 161.024597 53.0 165.128601 271.0 169.014206 285.0 183.139008 999.0 184.142303 82.0 198.077499 51.0 205.087006 63.0 214.721603 53.0 227.128296 285.0 240.550201 50.0 252.066605 68.0 296.05661 208.0 313.056702 132.0 325.108612 87.0 340.516998 55.0 385.161285 58.0 540.730774 57.0 625.271912 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348770 PEPMASS=243.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348770 SCANS=27231 87.007103 105.0 92.994202 46.0 93.032898 629.0 128.996002 44.0 130.991806 45.0 135.043503 576.0 137.022903 999.0 137.032806 63.0 163.038406 79.0 179.033905 376.0 183.100601 54.0 199.050797 63.0 207.029495 107.0 239.358994 36.0 242.912704 36.0 242.985596 148.0 243.1241 149.0 243.197601 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348771 PEPMASS=697.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 518.3108 Da; putative annotation: N/A; putative formula: C27H42N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348771 SCANS=27232 58.937599 20.0 59.013302 185.0 61.987801 24.0 68.322403 260.0 71.013702 153.0 73.029099 18.0 78.918602 40.0 80.916603 19.0 80.964996 94.0 85.029503 31.0 87.008698 41.0 89.0243 412.0 94.621101 17.0 96.874702 81.0 97.029602 64.0 101.024597 291.0 111.081596 116.0 113.024803 174.0 116.928703 127.0 119.035103 145.0 125.024597 91.0 137.775299 20.0 143.035294 93.0 161.045593 93.0 173.081894 256.0 179.056305 105.0 221.067795 19.0 225.008194 30.0 225.113007 17.0 235.082901 192.0 253.093399 74.0 253.217697 999.0 253.231094 33.0 257.228394 19.0 269.212891 29.0 287.078796 33.0 305.088287 35.0 342.881287 18.0 345.374298 17.0 390.768097 19.0 397.13559 750.0 409.172607 102.0 415.146393 268.0 479.374207 20.0 511.551514 20.0 537.510193 18.0 569.264282 33.0 651.35968 32.0 661.38147 267.0 697.348328 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348772 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 246.1623 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348772 SCANS=27233 51.054001 22.0 55.018002 123.0 57.033699 231.0 58.782398 29.0 59.013 587.0 61.987598 59.0 67.018097 28.0 68.994904 212.0 71.013199 999.0 71.489197 22.0 72.016502 25.0 72.9925 468.0 75.008102 532.0 75.3433 25.0 78.705101 25.0 79.956703 23.0 83.013298 45.0 85.029099 847.0 87.008301 299.0 89.023804 29.0 92.083702 55.0 92.413803 22.0 95.013298 39.0 99.008499 131.0 99.858902 27.0 102.460297 23.0 103.003899 42.0 112.985603 62.0 113.024399 588.0 114.027496 25.0 115.003601 39.0 117.018799 33.0 171.424896 25.0 175.024902 149.0 193.035797 44.0 213.4673 27.0 253.205994 32.0 263.083008 28.0 263.164612 59.0 312.133209 29.0 439.196686 940.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348773 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 112.0523 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:5676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348773 SCANS=27234 50.309898 49.0 53.471401 49.0 55.333401 47.0 57.950001 53.0 59.0117 73.0 59.013199 897.0 59.029701 46.0 62.2761 51.0 68.200401 57.0 71.013298 730.0 72.702599 52.0 73.028999 180.0 73.687202 61.0 83.013397 131.0 85.028999 300.0 89.024101 773.0 91.432404 53.0 99.008499 72.0 101.0242 999.0 101.25 68.0 106.392097 59.0 111.045502 61.0 113.024399 384.0 113.102097 53.0 115.012901 63.0 119.035004 283.0 145.808594 56.0 148.0345 54.0 155.0495 61.0 161.0457 134.0 164.351807 63.0 164.461502 64.0 184.486298 61.0 186.016098 66.0 203.035095 97.0 217.080597 59.0 222.432205 63.0 234.456497 83.0 235.504501 54.0 246.985397 56.0 247.024796 95.0 247.118698 109.0 249.003403 88.0 249.041107 70.0 260.189789 64.0 291.108887 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348774 PEPMASS=501.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 30.0077 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:7040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348774 SCANS=27235 73.6707 34.0 76.154602 34.0 78.957703 97.0 91.017502 35.0 96.777603 81.0 96.783096 35.0 97.064499 52.0 117.032402 48.0 123.9245 34.0 125.059402 37.0 125.095802 91.0 126.099297 51.0 137.022598 44.0 144.062698 36.0 152.994293 133.0 159.165207 36.0 165.018204 111.0 166.025803 67.0 171.428406 34.0 177.018005 64.0 178.9991 32.0 193.013107 96.0 194.020096 54.0 202.998993 53.0 205.013199 692.0 207.028793 999.0 219.065994 42.0 233.0457 40.0 237.076294 45.0 247.060806 55.0 249.076096 170.0 256.233307 39.0 282.075012 36.0 302.631287 34.0 343.434814 38.0 427.211487 43.0 467.243195 50.0 469.258698 603.0 471.274506 87.0 483.240112 125.0 501.248199 990.0 501.287598 944.0 501.367004 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348775 PEPMASS=355.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 176.0348 Da; putative annotation: 5-Keto-D-gluconic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:4626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348775 SCANS=27236 35.971199 75.0 43.016399 61.0 44.995602 143.0 55.0154 61.0 57.033901 75.0 59.011101 999.0 61.989601 75.0 71.013 285.0 72.995003 217.0 83.007599 75.0 85.0261 217.0 87.003304 217.0 89.0205 856.0 95.014801 75.0 101.027702 285.0 107.031601 61.0 110.6707 61.0 111.009499 143.0 113.0205 217.0 117.017502 143.0 119.032799 143.0 129.016205 401.0 157.012695 75.0 175.001099 75.0 179.058701 75.0 188.938293 360.0 195.042892 75.0 204.971893 75.0 206.940308 75.0 228.937805 285.0 240.719193 75.0 240.961304 143.0 241.170807 143.0 241.380402 143.0 241.596603 75.0 241.7845 75.0 243.342896 75.0 243.456894 75.0 243.625793 75.0 243.812302 75.0 244.301895 75.0 245.6194 75.0 246.194595 75.0 270.941895 75.0 272.900085 75.0 295.222504 75.0 309.082611 143.0 327.100006 75.0 354.973206 75.0 355.100311 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348776 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 152.0837 Da; putative annotation: 3-(2-Oxocyclohexyl)propanoic acid; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348776 SCANS=27237 58.004398 38.0 59.012501 999.0 62.172401 41.0 69.033096 53.0 69.126404 346.0 70.907501 37.0 71.012497 876.0 72.9916 64.0 73.028397 205.0 79.956001 79.0 83.012299 120.0 84.7724 39.0 85.028198 293.0 87.007202 57.0 88.038696 52.0 89.023003 284.0 95.012703 53.0 96.775299 52.0 96.780602 75.0 99.007103 134.0 101.017197 44.0 101.023102 591.0 113.023102 245.0 119.033096 171.0 125.022697 73.0 125.095299 173.0 130.343399 40.0 143.032303 40.0 147.180405 46.0 148.051102 41.0 151.075302 59.0 154.449097 39.0 155.309998 42.0 161.044098 162.0 165.757996 46.0 169.012894 49.0 184.569901 42.0 243.024902 198.0 331.004395 178.0 331.072601 63.0 331.140106 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348777 PEPMASS=236.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 67.0165 Da; putative annotation: N/A; putative formula: C2HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348777 SCANS=27238 61.9883 21.0 66.0112 92.0 67.018997 173.0 68.014198 43.0 69.034798 51.0 70.029999 61.0 79.019096 106.0 84.040298 14.0 84.045601 207.0 92.0504 14.0 94.0298 17.0 95.013802 35.0 96.045601 53.0 107.013802 13.0 107.0504 14.0 108.045502 46.0 109.029999 48.0 120.045403 21.0 122.024902 14.0 122.060699 42.0 124.040497 24.0 127.519402 10.0 135.045197 12.0 136.040298 33.0 146.195908 10.0 148.040604 15.0 148.076202 15.0 149.047806 12.0 164.071106 52.0 192.0578 999.0 192.072601 17.0 216.673492 14.0 236.030594 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348778 PEPMASS=517.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 174.0468 Da; putative annotation: N/A; putative formula: C14H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:9149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348778 SCANS=27239 50.756199 120.0 55.269501 123.0 59.0131 749.0 64.921204 131.0 65.341202 131.0 66.599197 136.0 70.440498 115.0 71.013298 538.0 81.569397 146.0 85.385399 134.0 89.023903 999.0 101.024101 470.0 109.402802 140.0 112.985397 209.0 113.024399 278.0 119.034798 325.0 121.029602 187.0 165.055893 147.0 169.014206 322.0 173.045197 160.0 200.335403 166.0 224.248703 132.0 254.370697 161.0 291.102905 383.0 301.036499 170.0 312.509796 152.0 327.123596 224.0 355.751007 154.0 454.70639 162.0 471.165497 308.0 475.80249 173.0 478.893707 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348779 PEPMASS=233.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 64.9475 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348779 SCANS=27240 41.0009 22.0 79.954399 140.0 80.962898 22.0 81.950996 14.0 96.956398 11.0 107.084198 16.0 108.041901 27.0 109.062401 26.0 122.035599 19.0 123.043701 999.0 135.042694 215.0 138.028107 26.0 150.056702 86.0 151.075897 210.0 153.053299 773.0 233.009293 30.0 233.150894 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348780 PEPMASS=393.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348780 SCANS=27241 58.028301 11.0 74.0233 228.0 101.022903 12.0 115.918999 11.0 118.0495 15.0 128.033798 11.0 128.106796 18.0 130.0858 20.0 141.101898 15.0 143.117706 162.0 153.102203 11.0 169.097198 31.0 169.133102 25.0 172.096802 32.0 185.091995 13.0 187.107803 999.0 197.0923 12.0 199.107605 14.0 229.1194 27.0 231.134506 134.0 259.129608 153.0 303.155609 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348781 PEPMASS=371.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:06_AA_ester_V70_NMBHA_F2:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348781 SCANS=27242 53.822498 51.0 57.0345 108.0 59.013699 90.0 59.632702 50.0 63.384201 58.0 71.441902 57.0 72.967499 52.0 100.175797 56.0 104.915001 50.0 108.024803 55.0 108.248497 57.0 113.097 999.0 121.102097 126.0 139.112701 301.0 143.587494 52.0 147.117493 72.0 165.128296 155.0 195.669601 51.0 196.906693 61.0 219.139404 74.0 266.758514 54.0 273.222504 193.0 273.448608 52.0 296.824799 67.0 317.212585 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348782 PEPMASS=660.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 440.3677 Da; putative annotation: N/A; putative formula: C16H40N16O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348782 SCANS=27243 56.775002 50.0 59.014 999.0 59.0158 58.0 60.7388 41.0 74.632698 49.0 80.642998 44.0 81.2267 47.0 89.024696 69.0 96.960403 94.0 100.040703 291.0 101.024696 172.0 112.040497 78.0 119.035301 262.0 127.002098 88.0 132.639297 46.0 141.017303 437.0 142.020798 105.0 142.051407 47.0 202.073898 88.0 223.021103 41.0 253.018295 46.0 524.462585 44.0 600.429626 309.0 610.515686 73.0 628.526123 558.0 642.541992 183.0 660.48468 216.0 660.549683 567.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348783 PEPMASS=533.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine 5'-diphosphocholine (delta mass: 46.0134 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348783 SCANS=27244 110.039299 11.0 122.987099 19.0 192.990799 15.0 230.002304 11.0 272.960907 18.0 304.038391 317.0 336.06311 31.0 384.009186 42.0 384.02829 12.0 416.017609 11.0 416.037689 38.0 428.032104 999.0 433.846313 14.0 473.092285 63.0 487.106812 83.0 533.09259 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348784 PEPMASS=1015.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 508.1203 Da; putative annotation: N/A; putative formula: C20H16N10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3022:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348784 SCANS=27245 125.022797 26.0 168.005798 21.0 169.013 144.0 175.039505 48.0 211.0242 274.0 241.035004 21.0 271.045685 999.0 272.048309 48.0 331.066711 492.0 332.069611 25.0 507.113708 133.0 508.119507 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348785 PEPMASS=363.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.9908 Da; putative annotation: N/A; putative formula: C6N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348785 SCANS=27246 50.357899 22.0 52.025101 21.0 53.366699 21.0 54.4263 22.0 54.899799 29.0 58.9865 25.0 59.0135 101.0 66.470001 27.0 71.013702 96.0 72.993103 30.0 75.008499 125.0 79.956596 30.0 85.029503 259.0 87.008797 37.0 89.024399 63.0 95.013802 72.0 99.008598 105.0 103.0037 83.0 113.024399 999.0 117.018997 49.0 129.018997 67.0 131.034103 32.0 151.434402 32.0 157.014099 63.0 169.066498 44.0 175.024506 188.0 185.1185 77.0 187.134094 825.0 193.035706 139.0 215.071701 105.0 247.357498 27.0 273.020508 57.0 283.061798 57.0 295.028015 305.0 363.165985 572.0 363.204498 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348786 PEPMASS=414.805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 235.7492 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348786 SCANS=27247 59.013802 279.0 71.013901 213.0 73.029503 19.0 83.014 17.0 85.029701 27.0 87.008904 39.0 89.024597 302.0 92.881203 24.0 92.928101 999.0 92.976799 13.0 94.876801 12.0 94.925201 445.0 97.029503 20.0 101.024498 244.0 102.957001 103.0 104.954201 18.0 113.024597 118.0 119.035103 102.0 125.024696 53.0 138.921204 10.0 142.915405 22.0 143.035095 43.0 148.949997 11.0 149.045807 11.0 150.886993 33.0 150.947296 27.0 152.884094 94.0 160.915802 80.0 161.045898 48.0 162.912598 18.0 179.056503 92.0 185.045898 11.0 210.842697 187.0 218.874298 27.0 220.871399 84.0 221.067307 25.0 235.082794 51.0 253.093307 31.0 263.077393 18.0 278.830292 71.0 288.859009 12.0 415.146393 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348787 PEPMASS=403.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 40.0 eV (delta mass: 62.4611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348787 SCANS=27248 59.012402 463.0 60.015701 18.0 61.9869 43.0 71.012299 70.0 87.007004 12.0 89.022797 172.0 90.026299 30.0 91.027 44.0 101.022903 68.0 103.0271 17.0 113.022697 49.0 114.026604 12.0 119.033501 84.0 120.036903 17.0 121.027901 156.0 121.037697 27.0 123.043701 130.0 143.033798 29.0 144.037094 13.0 161.0448 42.0 163.048904 22.0 179.055603 189.0 180.058594 69.0 181.059494 135.0 267.232208 16.0 279.231995 127.0 281.247803 108.0 282.252594 13.0 299.200287 27.0 341.108002 142.0 342.111115 114.0 343.112701 999.0 344.115387 40.0 359.259186 24.0 403.191711 32.0 403.245789 70.0 403.287506 19.0 403.322113 74.0 403.356689 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348788 PEPMASS=297.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 17.1751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:9503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348788 SCANS=27249 184.1194 14.0 185.140305 12.0 186.074799 15.0 213.105194 33.0 237.185104 90.0 238.317001 32.0 252.275803 25.0 253.481506 55.0 254.211197 999.0 255.223999 130.0 256.176605 17.0 265.063385 36.0 279.014191 53.0 280.048401 75.0 281.194489 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348789 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348789 SCANS=27250 59.0126 483.0 59.277901 40.0 62.897999 41.0 69.033203 104.0 70.6213 116.0 71.012497 195.0 73.028099 60.0 79.493797 38.0 85.028297 110.0 86.609001 44.0 89.023201 75.0 96.779404 53.0 97.064201 42.0 99.217003 45.0 101.0233 90.0 107.048698 63.0 110.1772 46.0 113.0233 75.0 119.033699 57.0 137.095993 46.0 139.110794 56.0 153.090805 138.0 165.090195 67.0 169.085602 51.0 195.101898 89.0 211.273193 43.0 213.076401 182.0 255.5401 40.0 359.091614 100.0 359.134888 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348790 PEPMASS=203.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 43.0352 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.HWS2_neg:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348790 SCANS=27251 116.049896 999.0 117.053596 128.0 142.065994 349.0 159.032898 81.0 160.041595 173.0 203.084 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348791 PEPMASS=348.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine (delta mass: 82.0045 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_WNVE218A_6d_2_Lipid_044_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348791 SCANS=27252 134.130295 197.0 192.005096 76.0 216.042099 999.0 266.091187 59.0 288.033813 108.0 321.038788 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348792 PEPMASS=180.813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.7517 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E3_Bell_pepper:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348792 SCANS=27253 55.018299 18.0 57.033901 16.0 59.0131 408.0 69.034103 11.0 71.013603 413.0 73.029099 120.0 78.918602 49.0 80.9161 250.0 80.9645 52.0 83.013397 38.0 85.028801 84.0 87.008301 10.0 89.024101 304.0 96.959602 25.0 97.029404 27.0 101.0243 374.0 113.024498 43.0 115.0401 15.0 119.034798 39.0 131.035095 24.0 136.983902 14.0 152.917404 181.0 163.061707 58.0 180.813599 999.0 180.912796 36.0 181.072205 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348793 PEPMASS=621.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.1912 Da; putative annotation: N/A; putative formula: C30H27N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348793 SCANS=27254 50.7519 55.0 54.063999 56.0 54.472 54.0 59.012798 207.0 71.012703 347.0 75.007797 105.0 85.028702 273.0 89.0233 113.0 90.926598 65.0 95.012703 83.0 99.007797 86.0 101.023399 122.0 101.285599 64.0 101.714401 76.0 102.0196 68.0 110.853996 61.0 113.023399 999.0 120.880096 61.0 128.034103 353.0 131.033707 126.0 173.045502 76.0 175.024597 193.0 191.055603 97.0 222.154495 64.0 317.088287 261.0 335.098297 82.0 353.829712 86.0 502.875885 71.0 561.586792 65.0 621.213928 404.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348794 PEPMASS=462.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 116.012 Da; putative annotation: N/A; putative formula: C5H8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348794 SCANS=27255 56.778099 26.0 78.958 898.0 84.3274 33.0 96.968597 999.0 96.974197 17.0 134.046494 324.0 138.979904 27.0 150.979599 49.0 170.339706 34.0 192.332993 28.0 211.000305 49.0 250.058502 56.0 266.089508 54.0 303.155212 157.0 346.055695 116.0 364.091614 50.0 462.065399 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348795 PEPMASS=343.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.951 Da; putative annotation: N/A; putative formula: C3H7NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_D:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348795 SCANS=27256 54.044899 26.0 55.017899 25.0 57.033798 48.0 59.013401 333.0 68.566803 26.0 71.013298 161.0 75.008102 124.0 78.959099 25.0 84.696503 27.0 85.029297 587.0 87.008698 51.0 88.040001 122.0 89.023903 38.0 95.013702 175.0 96.959999 619.0 96.965897 54.0 99.008698 220.0 103.003502 53.0 113.024597 999.0 114.027802 57.0 115.003899 42.0 123.045303 202.0 124.007599 38.0 125.300301 29.0 135.044907 47.0 146.561401 32.0 152.011597 137.0 157.970901 36.0 163.481293 36.0 167.034698 371.0 167.071396 75.0 173.4646 32.0 175.024994 131.0 177.936203 128.0 177.978806 37.0 195.269394 29.0 197.045807 58.0 218.103394 146.0 270.0065 402.0 271.014099 234.0 272.022308 942.0 273.025787 34.0 276.060211 74.0 304.013397 185.0 306.990509 54.0 307.998993 627.0 308.99411 38.0 326.069 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348796 PEPMASS=827.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.3278 Da; putative annotation: N/A; putative formula: C35H56N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348796 SCANS=27257 59.012798 689.0 68.796997 116.0 71.012703 492.0 85.028397 160.0 85.050201 93.0 89.0233 530.0 90.088097 115.0 101.023201 559.0 113.023399 370.0 119.033997 317.0 124.026604 104.0 143.033493 131.0 154.844299 103.0 161.045395 108.0 167.729294 99.0 195.688293 94.0 203.007996 109.0 217.317703 104.0 303.505188 561.0 425.274414 125.0 645.351196 156.0 761.824524 125.0 791.407288 999.0 827.382385 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348797 PEPMASS=632.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 291.0978 Da; putative annotation: N/A; putative formula: C13H17N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348797 SCANS=27258 55.017502 14.0 57.0331 16.0 59.012402 113.0 71.012398 316.0 73.028 95.0 83.012398 41.0 85.028 155.0 87.007202 33.0 89.023003 140.0 91.867104 11.0 95.012299 12.0 97.027802 15.0 99.007401 37.0 101.023003 202.0 113.023102 150.0 119.033798 45.0 125.022903 21.0 131.033798 93.0 143.0336 57.0 147.044006 999.0 148.047302 393.0 159.029099 15.0 161.044601 143.0 161.058304 11.0 179.055298 47.0 189.054993 19.0 221.065994 153.0 323.098999 61.0 383.119598 75.0 455.354614 13.0 485.151001 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348798 PEPMASS=317.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 168.0435 Da; putative annotation: N/A; putative formula: C9H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_14b_NEG:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348798 SCANS=27259 57.033501 20.0 59.012798 999.0 71.012802 22.0 72.992203 10.0 79.956398 25.0 80.964203 34.0 87.007797 23.0 116.024498 50.0 153.054703 27.0 158.0224 15.0 159.030396 603.0 159.041397 12.0 162.054993 30.0 163.059296 30.0 164.061005 22.0 185.046005 51.0 199.061493 27.0 211.061203 14.0 213.041306 35.0 220.805496 12.0 227.057007 41.0 239.057007 35.0 257.068512 63.0 275.078613 37.0 317.073486 32.0 317.114899 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348799 PEPMASS=403.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 224.8039 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000800:scan:2516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348799 SCANS=27260 59.012501 999.0 60.0158 24.0 61.987 122.0 65.9478 58.0 65.949799 25.0 71.012497 59.0 86.0233 48.0 89.022903 126.0 90.026497 25.0 91.027199 37.0 101.0233 43.0 103.027298 13.0 113.022903 13.0 119.033699 70.0 121.028099 378.0 121.037498 11.0 122.031303 23.0 123.0439 253.0 131.0336 11.0 143.033295 28.0 161.044006 12.0 162.048004 12.0 179.054794 131.0 180.058594 42.0 181.059692 105.0 255.232101 29.0 267.232605 39.0 279.232605 242.0 280.237488 23.0 281.232513 14.0 281.248291 249.0 282.24231 114.0 283.263489 68.0 299.201202 64.0 312.254089 47.0 321.211487 43.0 327.2323 22.0 341.109009 69.0 342.112 90.0 343.113312 572.0 344.116302 126.0 357.189209 33.0 359.26001 27.0 368.318115 11.0 403.249603 105.0 403.265015 53.0 403.32489 43.0 403.357788 126.0 404.149811 23.0 404.25 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348800 PEPMASS=263.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Nitroso-6-quinolinol (delta mass: 90.0138 Da; putative annotation: N/A; putative formula: C3H6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:3620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348800 SCANS=27261 50.003201 25.0 53.6632 13.0 58.637402 13.0 61.993999 15.0 65.981796 14.0 70.061996 14.0 83.991203 178.0 91.920998 16.0 92.928802 29.0 96.960297 71.0 99.9254 19.0 99.986504 44.0 100.925697 20.0 108.751801 16.0 111.835197 14.0 120.254799 14.0 126.904701 20.0 128.371506 16.0 132.279297 14.0 134.894806 41.0 136.891296 20.0 139.553299 16.0 148.918793 16.0 160.8423 20.0 166.027298 23.0 173.035202 126.0 181.825897 14.0 183.045303 39.0 201.785797 15.0 205.062195 999.0 212.421799 43.0 262.571808 20.0 263.049805 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348801 PEPMASS=311.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 141.1404 Da; putative annotation: N/A; putative formula: C6H15N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_OHSU081_L_148_NEG_19Mar17_Lola-WCSH7906:scan:4055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348801 SCANS=27262 93.2435 56.0 105.031601 46.0 109.1492 42.0 113.155296 100.0 117.164001 44.0 125.125 78.0 126.940399 47.0 129.127701 136.0 143.148895 49.0 146.9664 42.0 154.154099 27.0 170.030502 152.0 175.403 31.0 179.148697 30.0 185.108994 28.0 191.063004 31.0 197.001205 106.0 203.085602 19.0 207.401093 38.0 209.365097 19.0 211.4095 46.0 212.122192 22.0 220.102707 59.0 223.3927 34.0 227.162903 45.0 228.920807 635.0 233.048203 18.0 239.146805 119.0 242.908005 106.0 249.142105 164.0 251.099899 325.0 253.344803 156.0 265.047089 59.0 267.166595 999.0 275.287994 42.0 276.155914 45.0 281.326294 38.0 282.610809 49.0 283.38501 64.0 292.640686 246.0 293.258209 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348802 PEPMASS=869.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 690.3229 Da; putative annotation: N/A; putative formula: C35H47N8O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348802 SCANS=27263 59.013 545.0 60.393101 52.0 67.611099 46.0 71.013298 319.0 73.028999 86.0 85.028999 86.0 87.008301 69.0 88.028603 46.0 89.024101 300.0 91.8927 66.0 97.029198 64.0 101.024101 298.0 113.024399 154.0 119.034798 121.0 161.044693 78.0 179.055298 108.0 221.066406 179.0 249.550598 54.0 708.968506 64.0 833.40387 999.0 869.365784 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348803 PEPMASS=449.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)- (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348803 SCANS=27264 58.2701 18.0 98.484596 23.0 137.932098 25.0 220.838593 74.0 260.995911 22.0 266.094391 21.0 306.090515 29.0 309.076691 66.0 321.113586 93.0 338.080994 33.0 347.128387 141.0 361.108185 107.0 365.102112 141.0 373.146393 46.0 375.123199 210.0 388.130615 69.0 389.139313 58.0 390.147797 730.0 403.156006 126.0 405.17099 999.0 420.120087 23.0 434.13681 26.0 449.157288 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348804 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:5618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348804 SCANS=27265 51.163101 36.0 58.192001 34.0 63.248299 33.0 70.7799 36.0 84.217903 42.0 84.384598 35.0 87.560204 34.0 90.272797 35.0 96.612801 34.0 102.987 38.0 109.630096 37.0 111.806396 41.0 119.050003 54.0 120.826302 39.0 121.350304 36.0 135.044998 74.0 138.565704 38.0 145.029404 40.0 163.039993 351.0 164.043701 41.0 165.055801 90.0 189.019196 41.0 191.034897 999.0 191.055496 55.0 192.038193 128.0 192.066696 46.0 235.0242 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348805 PEPMASS=635.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ROSMARINIC ACID (delta mass: 276.0037 Da; putative annotation: N/A; putative formula: C9H9O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348805 SCANS=27266 72.991798 75.0 78.957802 45.0 91.7967 14.0 96.9589 314.0 96.968201 85.0 109.028297 14.0 123.044197 22.0 133.028503 57.0 134.036697 20.0 135.044098 472.0 137.023102 11.0 151.039505 19.0 160.016006 32.0 161.023499 999.0 175.039597 15.0 177.018707 19.0 178.026703 21.0 179.034195 173.0 197.044998 271.0 295.061096 39.0 296.947998 16.0 359.077209 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348806 PEPMASS=736.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 395.0613 Da; putative annotation: N/A; putative formula: C16H9N7O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348806 SCANS=27267 71.0121 450.0 83.012199 139.0 85.028 120.0 87.007103 59.0 89.022697 657.0 95.012199 41.0 99.007301 61.0 101.022797 415.0 113.022697 447.0 114.054199 54.0 119.033699 155.0 125.023003 64.0 126.233101 42.0 140.070206 551.0 143.033905 54.0 161.044495 71.0 162.995499 63.0 164.003494 99.0 166.990997 65.0 171.976196 297.0 179.054596 88.0 182.013901 323.0 184.060593 83.0 186.999405 200.0 195.975906 69.0 197.037994 112.0 198.010101 89.0 210.999207 103.0 213.033401 231.0 213.986404 328.0 221.955994 115.0 229.010498 437.0 236.979797 77.0 238.996094 93.0 249.986694 67.0 253.010193 70.0 274.065308 52.0 286.092987 102.0 293.030792 163.0 308.053497 281.0 309.060913 69.0 328.10141 64.0 341.106506 183.0 346.114288 94.0 382.992615 42.0 508.091187 58.0 508.166809 999.0 579.096191 141.0 597.544128 43.0 672.815125 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348807 PEPMASS=1377.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 32:1 (delta mass: 689.4971 Da; putative annotation: N/A; putative formula: C36H59N13O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348807 SCANS=27268 78.9589 22.0 140.011795 43.0 152.996307 13.0 196.038605 20.0 253.217407 999.0 254.2202 91.0 255.233093 311.0 255.267303 15.0 256.234314 15.0 452.278198 26.0 687.475403 11.0 688.492126 173.0 689.500305 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348808 PEPMASS=695.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 516.3468 Da; putative annotation: N/A; putative formula: C25H44N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348808 SCANS=27269 59.0126 999.0 61.9408 17.0 71.012604 174.0 73.028099 52.0 85.028297 40.0 89.023102 130.0 96.999298 44.0 101.023399 129.0 112.984497 23.0 113.023499 167.0 119.033798 74.0 131.033295 17.0 143.034607 23.0 161.044495 79.0 179.055405 52.0 182.976303 19.0 190.640305 17.0 218.741196 20.0 221.066406 21.0 396.720306 18.0 589.373718 128.0 607.386108 66.0 637.263428 23.0 649.396729 709.0 695.405273 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348809 PEPMASS=201.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Ala (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3G:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348809 SCANS=27270 61.147099 12.0 72.044998 14.0 74.2873 11.0 79.348503 13.0 80.540398 13.0 87.055801 49.0 88.0401 999.0 88.044502 22.0 98.0606 40.0 101.697197 12.0 110.4366 13.0 112.0401 100.0 115.087402 769.0 115.091797 21.0 129.066498 15.0 145.355301 12.0 146.7771 13.0 151.381393 11.0 157.097794 41.0 159.077301 80.0 173.460602 41.0 201.087906 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348810 PEPMASS=511.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chlorogenic acid, methyl ester (delta mass: 144.0207 Da; putative annotation: N/A; putative formula: C9H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348810 SCANS=27271 72.991699 81.0 109.028198 12.0 123.0438 14.0 133.028305 18.0 134.036102 35.0 135.0439 999.0 136.047501 29.0 151.039001 14.0 161.0233 143.0 178.026596 11.0 179.033905 84.0 197.044693 39.0 255.1026 11.0 313.143494 31.0 349.16391 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348811 PEPMASS=248.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 85.0886 Da; putative annotation: N/A; putative formula: C5H11N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348811 SCANS=27272 50.959499 55.0 52.2346 51.0 55.017502 76.0 57.0331 63.0 59.012501 999.0 63.1175 57.0 63.3703 57.0 65.350304 52.0 65.384903 60.0 71.012497 474.0 73.028 273.0 78.957397 234.0 80.9636 281.0 81.032997 147.0 82.028198 82.0 82.064598 146.0 83.640404 65.0 84.0438 101.0 84.080498 155.0 85.028099 109.0 89.023003 531.0 91.800697 147.0 101.022797 108.0 102.138397 67.0 104.685303 57.0 109.028099 290.0 109.051804 84.0 134.0961 112.0 136.930695 217.0 140.106598 335.0 152.106506 452.0 155.942093 64.0 158.921402 78.0 174.917297 182.0 176.933304 72.0 180.921295 189.0 181.645493 88.0 192.927505 533.0 194.117996 106.0 220.922897 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348812 PEPMASS=1351.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1172.6689 Da; putative annotation: N/A; putative formula: C70H84N12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:12788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348812 SCANS=27273 59.013199 437.0 60.016602 19.0 71.013397 299.0 73.028999 59.0 73.1427 16.0 76.256203 15.0 81.201302 17.0 83.013496 36.0 85.029198 35.0 87.008499 110.0 89.0242 529.0 91.912201 25.0 91.915199 32.0 97.029297 96.0 99.008598 34.0 101.0243 514.0 102.027603 18.0 113.024498 238.0 119.035004 157.0 125.024399 149.0 131.035095 43.0 139.039993 17.0 141.639694 18.0 143.035004 99.0 150.070602 15.0 153.544205 16.0 154.302704 16.0 161.045502 108.0 170.857803 17.0 179.056198 63.0 199.061295 16.0 210.577301 17.0 221.067093 28.0 231.187698 16.0 235.082306 227.0 236.0858 27.0 245.067307 34.0 253.093307 33.0 263.077606 17.0 277.217102 999.0 278.220612 158.0 287.077087 32.0 305.088593 27.0 397.134796 487.0 398.138214 60.0 415.145599 167.0 416.148285 19.0 620.74353 17.0 1009.409912 22.0 1336.677368 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348813 PEPMASS=987.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-(3-((6-O-(6-Deoxyhexopyranosyl)hexopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)hexopyranose (delta mass: 46.0351 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_GC2_01_8413:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348813 SCANS=27274 103.040398 13.0 143.0345 27.0 161.047302 53.0 163.061493 17.0 205.072601 11.0 221.064499 24.0 247.078506 25.0 367.123688 44.0 469.155304 110.0 470.1604 20.0 471.349213 999.0 472.351105 162.0 555.370117 11.0 779.476501 14.0 941.513428 78.0 942.521484 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348814 PEPMASS=530.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 309.9366 Da; putative annotation: N/A; putative formula: C11H6N2OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:6045 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348814 SCANS=27275 56.355 32.0 59.012402 922.0 71.012299 141.0 72.991501 40.0 78.957703 60.0 83.012001 40.0 85.027702 81.0 89.022697 281.0 90.003601 42.0 96.193901 33.0 97.869003 40.0 100.038803 999.0 101.022697 561.0 105.694901 33.0 106.804398 30.0 112.936096 258.0 113.022903 275.0 114.933502 118.0 119.033302 410.0 142.049301 44.0 157.012405 85.0 160.059402 119.0 202.025299 45.0 202.985001 64.0 217.001999 35.0 220.080399 44.0 222.630707 64.0 234.3069 32.0 270.958313 307.0 272.954987 182.0 308.931213 66.0 365.912292 34.0 366.158691 51.0 366.998688 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348815 PEPMASS=821.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 642.4012 Da; putative annotation: N/A; putative formula: C29H50N14OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:3934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348815 SCANS=27276 59.012798 469.0 59.360001 61.0 60.0695 60.0 61.987301 64.0 62.0271 59.0 62.540199 58.0 70.712799 59.0 70.781303 79.0 71.012802 243.0 73.028503 65.0 78.917999 68.0 80.964203 86.0 84.439499 64.0 84.493301 54.0 85.028603 90.0 87.007599 116.0 89.023399 273.0 91.338097 52.0 94.760101 52.0 101.023201 173.0 104.688301 51.0 109.601601 55.0 113.0233 186.0 119.034103 92.0 123.080399 94.0 125.0233 121.0 125.096199 122.0 133.096695 58.0 141.091293 999.0 142.094406 71.0 143.034302 66.0 179.055405 59.0 185.081406 106.0 186.113007 67.0 187.097 283.0 209.704803 221.0 221.065903 60.0 235.081497 55.0 253.093002 74.0 255.233093 597.0 256.236206 97.0 275.623413 62.0 311.168396 213.0 313.619995 57.0 392.436401 53.0 397.135101 145.0 461.117004 59.0 655.388428 61.0 694.22522 63.0 821.454285 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348816 PEPMASS=783.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 622.3729 Da; putative annotation: N/A; putative formula: C35H50N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348816 SCANS=27277 71.012299 804.0 72.991699 31.0 73.028 216.0 79.792397 10.0 83.012299 152.0 84.019997 13.0 85.028 328.0 87.007301 39.0 89.023003 623.0 95.012199 77.0 97.028 41.0 99.007301 67.0 101.023003 999.0 113.023102 470.0 113.030998 23.0 115.038902 19.0 118.028297 14.0 119.0336 204.0 125.023399 22.0 129.017899 16.0 131.0336 32.0 143.033707 78.0 149.0448 14.0 159.028503 31.0 161.044296 166.0 164.411102 10.0 179.055099 71.0 575.359985 42.0 737.411621 555.0 763.656372 13.0 775.655884 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348817 PEPMASS=867.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 552.1627 Da; putative annotation: N/A; putative formula: C34H34O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348817 SCANS=27278 108.021698 132.0 109.029503 112.0 117.034599 29.0 119.050301 66.0 125.024498 12.0 145.029495 240.0 152.011505 496.0 153.019302 258.0 161.024506 18.0 163.0401 79.0 202.078796 16.0 285.040497 21.0 297.061615 17.0 315.072113 136.0 461.108185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348818 PEPMASS=503.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.2669 Da; putative annotation: N/A; putative formula: C20H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348818 SCANS=27279 57.033298 15.0 59.009701 31.0 59.012402 521.0 62.693802 15.0 71.012299 329.0 73.027901 67.0 76.245499 16.0 79.020302 17.0 81.540199 18.0 83.012199 56.0 85.028099 66.0 87.007401 24.0 89.017899 23.0 89.023003 330.0 95.012497 33.0 98.6548 16.0 101.023003 425.0 113.023102 144.0 119.033798 175.0 161.044601 27.0 174.955597 21.0 181.681702 18.0 204.723404 19.0 284.151611 21.0 323.256805 59.0 341.269196 129.0 485.307312 24.0 503.077515 21.0 503.322205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348819 PEPMASS=673.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 498.1507 Da; putative annotation: N/A; putative formula: C23H26N6O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348819 SCANS=27280 57.033199 110.0 59.012402 614.0 71.012497 313.0 72.991501 90.0 75.007301 126.0 77.222801 73.0 85.028099 999.0 87.0075 149.0 89.023102 126.0 95.012299 193.0 99.007301 436.0 103.002098 134.0 113.023003 980.0 115.001801 134.0 117.0177 195.0 120.771103 60.0 129.0177 126.0 134.035995 922.0 149.059799 952.0 175.024307 179.0 181.514496 66.0 218.257004 68.0 245.805801 70.0 258.710693 69.0 325.09259 286.0 351.136902 76.0 490.391113 68.0 673.177917 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348820 PEPMASS=263.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348820 SCANS=27281 72.991402 20.0 85.027802 47.0 87.007103 94.0 89.022697 13.0 111.007202 999.0 129.018005 23.0 154.997299 24.0 173.007996 79.0 175.074997 12.0 191.018799 22.0 263.10141 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348821 PEPMASS=415.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 120.0171 Da; putative annotation: N/A; putative formula: C2H4N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P59:scan:9809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348821 SCANS=27282 101.746696 86.0 187.369095 86.0 234.049103 999.0 235.042007 810.0 235.046906 656.0 235.046906 751.0 235.205307 95.0 236.054092 597.0 238.423294 334.0 277.091492 195.0 278.725891 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348822 PEPMASS=742.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 567.5232 Da; putative annotation: N/A; putative formula: C36H73NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E4_Bell_pepper:scan:4009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348822 SCANS=27283 55.018002 22.0 57.034 142.0 58.005402 11.0 59.013302 438.0 61.987499 30.0 69.034103 27.0 71.013199 978.0 72.992599 228.0 73.028801 46.0 75.008499 296.0 83.013496 29.0 85.028999 933.0 87.0084 369.0 89.024399 190.0 95.013603 63.0 97.065697 27.0 99.0084 154.0 100.9608 63.0 101.024696 40.0 103.003304 41.0 111.081703 23.0 113.024696 999.0 115.003601 55.0 117.0196 54.0 125.097397 131.0 126.101196 28.0 129.020004 25.0 131.035202 30.0 133.014999 12.0 157.014008 22.0 161.025101 13.0 175.024902 59.0 187.098007 55.0 193.033997 41.0 197.191101 141.0 225.185501 45.0 243.196304 22.0 255.234406 31.0 256.239105 12.0 268.230103 38.0 279.268799 35.0 283.264313 27.0 306.27951 20.0 311.297607 11.0 322.313385 33.0 548.504517 12.0 566.519714 58.0 696.613098 12.0 724.526611 11.0 742.540527 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348823 PEPMASS=577.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 428.1647 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348823 SCANS=27284 51.5746 21.0 57.034401 38.0 59.013802 341.0 61.365601 22.0 68.992104 50.0 68.995796 999.0 71.013901 209.0 73.029503 83.0 77.243301 25.0 83.046997 29.0 85.029297 55.0 89.024498 279.0 99.008797 86.0 101.024399 104.0 108.922699 28.0 109.949799 32.0 112.985603 714.0 113.024498 50.0 116.093002 27.0 124.597397 32.0 131.035202 62.0 149.045593 124.0 161.045898 43.0 167.036301 29.0 191.056107 44.0 274.728912 28.0 504.605408 34.0 531.280823 68.0 564.515381 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348824 PEPMASS=487.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-D-Glucopyranosyl-p-coumaric acid (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348824 SCANS=27285 59.013199 20.0 117.034698 20.0 119.050201 999.0 135.045197 14.0 145.029602 63.0 161.062393 10.0 163.0401 683.0 205.049103 12.0 325.092712 142.0 387.16571 13.0 389.176392 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348825 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 100.9836 Da; putative annotation: N/A; putative formula: C3H4NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:5936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348825 SCANS=27286 67.334702 43.0 68.264801 35.0 73.693901 36.0 75.541702 39.0 75.8116 35.0 77.286697 37.0 77.449898 37.0 79.450897 35.0 81.950798 34.0 83.988503 42.0 86.861504 38.0 91.913498 49.0 133.294998 45.0 138.233597 40.0 153.670395 42.0 191.035202 124.0 193.013794 50.0 206.0224 53.0 207.8349 55.0 235.024506 96.0 263.019592 999.0 264.023285 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348826 PEPMASS=469.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 294.1828 Da; putative annotation: N/A; putative formula: C17H26O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348826 SCANS=27287 50.313702 59.0 50.734299 59.0 57.0331 114.0 58.164398 55.0 59.012402 588.0 65.385101 57.0 66.906898 64.0 71.012497 452.0 72.991699 108.0 75.007301 467.0 85.028 999.0 87.007599 103.0 89.022903 217.0 91.793999 81.0 95.012299 211.0 99.007301 296.0 103.001999 71.0 113.023102 807.0 113.095901 104.0 115.002602 88.0 117.017899 145.0 123.043297 79.0 123.571999 63.0 129.017807 163.0 139.111694 237.0 149.1147 66.0 164.046906 70.0 165.054993 145.0 175.022995 72.0 179.070496 273.0 215.480103 68.0 261.031311 74.0 297.373688 67.0 343.832397 67.0 411.203003 593.0 469.152313 141.0 469.213287 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348827 PEPMASS=295.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 119.9752 Da; putative annotation: N/A; putative formula: H2N4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA1_C18neg:scan:7497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348827 SCANS=27288 57.033298 103.0 59.012501 446.0 71.012497 230.0 72.991699 136.0 73.028099 49.0 74.0233 30.0 75.007301 139.0 79.955902 122.0 80.963699 34.0 85.028099 684.0 86.031502 30.0 87.007401 114.0 89.023003 144.0 95.012497 200.0 96.958801 52.0 99.007301 237.0 101.023003 43.0 102.054604 84.0 103.002197 96.0 113.023102 654.0 114.026398 39.0 115.002197 32.0 117.017799 107.0 124.006104 63.0 128.033997 47.0 129.017899 64.0 130.085999 69.0 135.044205 43.0 141.091003 999.0 142.094193 88.0 146.960297 40.0 161.059692 38.0 171.084198 54.0 175.023895 54.0 178.049698 64.0 185.099792 225.0 193.034897 110.0 195.912598 34.0 197.063705 200.0 197.908798 45.0 215.070999 262.0 216.073898 34.0 219.102097 32.0 227.070908 30.0 229.086807 50.0 231.066101 38.0 248.128998 69.0 276.127808 34.0 284.097107 42.0 295.029114 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348828 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0837 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348828 SCANS=27289 58.1772 17.0 59.6339 15.0 64.783203 17.0 68.638496 17.0 73.221497 19.0 79.413399 23.0 82.8209 23.0 83.047096 29.0 83.049698 999.0 83.052299 30.0 83.199997 17.0 84.053101 46.0 93.034203 393.0 94.037498 32.0 95.049797 21.0 102.948601 55.0 121.029503 46.0 124.297501 23.0 124.444901 17.0 145.761795 17.0 146.938507 122.0 152.485703 21.0 158.919601 18.0 171.102707 74.0 174.955902 33.0 189.092102 416.0 189.100906 20.0 189.269699 20.0 190.095703 79.0 190.928802 36.0 193.916199 19.0 205.087006 39.0 221.118301 265.0 222.121506 42.0 233.118698 37.0 241.098801 27.0 265.18161 40.0 273.186707 35.0 281.154602 22.0 283.1922 36.0 284.195892 28.0 285.004211 56.0 290.244598 18.0 291.196808 22.0 295.133911 56.0 309.209015 23.0 327.014801 202.0 327.123901 46.0 327.160187 205.0 327.217896 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348829 PEPMASS=528.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 335.1129 Da; putative annotation: N/A; putative formula: C16H13N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1014_1_Neg_RP:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348829 SCANS=27290 50.1311 74.0 55.912201 70.0 57.034401 115.0 59.013802 999.0 71.013901 645.0 72.993103 643.0 85.030098 302.0 91.932503 91.0 105.265503 80.0 113.024498 115.0 143.699203 98.0 189.429794 88.0 193.035599 138.0 248.919006 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348830 PEPMASS=263.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 100.1003 Da; putative annotation: N/A; putative formula: C5H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:2-2:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348830 SCANS=27291 58.005901 50.0 59.014 999.0 63.771801 54.0 71.013901 669.0 72.992996 57.0 73.029602 378.0 80.470299 47.0 81.0345 83.0 89.024597 428.0 97.077202 51.0 99.093102 81.0 101.024498 102.0 109.029503 229.0 123.092598 75.0 125.108299 85.0 141.017395 87.0 141.864395 50.0 149.108505 105.0 153.103607 89.0 155.1194 594.0 165.103104 49.0 167.119095 830.0 180.037903 47.0 185.129501 248.0 209.130096 197.0 209.206802 106.0 209.226303 54.0 263.161285 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348831 PEPMASS=471.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CP-114271 (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348831 SCANS=27292 51.7145 19.0 56.980099 38.0 57.198502 15.0 79.480103 16.0 84.045601 27.0 86.241997 20.0 151.978806 999.0 165.056503 62.0 187.038696 26.0 191.073196 30.0 192.103195 451.0 194.907303 19.0 206.1185 32.0 215.035202 21.0 254.567993 18.0 272.090088 144.0 345.089508 528.0 345.13031 34.0 403.095001 146.0 437.779114 19.0 452.228912 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348832 PEPMASS=728.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 553.5068 Da; putative annotation: N/A; putative formula: C34H67NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B5_Apple_Apple1:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348832 SCANS=27293 55.018299 27.0 57.033901 123.0 59.0131 455.0 61.987801 53.0 68.997498 11.0 69.033997 14.0 71.013496 897.0 72.9888 13.0 72.9925 239.0 73.028999 34.0 75.008301 264.0 83.013397 28.0 85.029503 915.0 87.008202 343.0 89.024101 163.0 95.014198 68.0 99.008301 156.0 100.960701 35.0 101.0242 39.0 103.003197 35.0 111.081497 40.0 113.024399 999.0 115.003502 46.0 117.019501 48.0 125.096901 61.0 131.035004 12.0 133.014801 14.0 157.015594 12.0 175.023895 62.0 187.097794 14.0 193.034607 45.0 197.190796 148.0 225.185593 35.0 243.195999 29.0 255.233994 30.0 265.2547 34.0 268.229889 34.0 308.297211 29.0 534.485229 11.0 552.497681 42.0 710.52478 11.0 728.537598 526.0 728.668274 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348833 PEPMASS=921.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 742.524 Da; putative annotation: N/A; putative formula: C42H78O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F3_Cucumber:scan:3922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348833 SCANS=27294 59.010201 12.0 59.013302 312.0 61.987598 28.0 71.013199 203.0 73.029297 48.0 83.013603 35.0 85.029099 54.0 87.0084 36.0 89.0243 205.0 89.042603 10.0 91.040199 10.0 95.013496 14.0 97.029602 15.0 99.008499 16.0 100.9608 87.0 101.024399 184.0 111.045197 30.0 113.024498 182.0 113.031601 12.0 119.035103 95.0 125.024399 84.0 125.097397 10.0 131.035294 13.0 143.0345 58.0 161.046295 56.0 179.057907 45.0 235.084503 54.0 239.202499 999.0 241.219604 17.0 253.093903 38.0 253.220001 17.0 255.233902 888.0 260.884888 16.0 262.881012 52.0 269.25061 11.0 283.269196 12.0 379.127991 81.0 397.137512 266.0 415.144196 88.0 619.326416 60.0 637.329285 14.0 653.378296 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348834 PEPMASS=515.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348834 SCANS=27295 50.530499 19.0 54.3069 18.0 54.862598 17.0 61.987099 28.0 64.488197 22.0 65.918999 21.0 68.176498 34.0 68.180397 66.0 83.271103 18.0 85.0644 90.0 87.043602 50.0 99.043701 45.0 99.119797 20.0 101.059502 311.0 104.410797 19.0 106.111 18.0 109.804604 19.0 129.054504 181.0 137.424606 21.0 145.0495 42.0 158.515594 22.0 282.090912 37.0 297.114288 26.0 326.079193 62.0 341.10321 999.0 515.155823 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348835 PEPMASS=822.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 643.373 Da; putative annotation: N/A; putative formula: C37H57NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348835 SCANS=27296 59.012501 388.0 71.012497 180.0 73.028099 91.0 83.012497 27.0 85.028198 100.0 89.023102 83.0 99.007599 30.0 101.023201 235.0 103.038597 38.0 108.471497 20.0 113.023003 100.0 114.541397 16.0 119.0336 26.0 130.904999 16.0 150.517395 15.0 159.028793 30.0 161.0439 120.0 207.964096 16.0 212.827103 18.0 218.151001 18.0 408.290985 49.0 426.301086 96.0 468.311005 110.0 510.051208 18.0 527.799927 20.0 552.342224 23.0 570.343079 130.0 588.353882 41.0 630.36377 49.0 716.393188 41.0 734.41272 63.0 776.423218 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348836 PEPMASS=508.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-His (delta mass: 257.138 Da; putative annotation: N/A; putative formula: C12H23N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:7889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348836 SCANS=27297 58.029099 160.0 58.029301 253.0 58.029499 269.0 58.029701 177.0 58.0299 87.0 67.029701 86.0 67.0299 101.0 73.040001 88.0 73.040298 152.0 73.040604 198.0 73.040901 155.0 73.041199 90.0 81.0448 199.0 81.045197 504.0 81.045502 836.0 81.045799 999.0 81.046204 725.0 81.046501 402.0 81.046898 120.0 93.044899 172.0 93.045303 328.0 93.0457 478.0 93.046097 429.0 93.0466 263.0 93.046997 108.0 110.070702 143.0 110.071198 432.0 110.0718 745.0 110.072304 975.0 110.072899 764.0 110.073402 446.0 110.073997 147.0 113.070702 142.0 113.071198 282.0 113.0718 427.0 113.072403 410.0 113.072899 259.0 113.073502 118.0 114.055901 84.0 154.061493 129.0 154.062393 158.0 154.063293 116.0 207.123596 88.0 207.125 133.0 207.126404 129.0 207.127808 82.0 251.112 94.0 251.1138 152.0 251.115707 163.0 251.117599 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348837 PEPMASS=250.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(6-Fluoro-1H-indol-1-yl)propanoic acid (delta mass: 43.9957 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348837 SCANS=27298 71.013702 20.0 115.003601 97.0 134.047104 999.0 162.078293 90.0 188.0578 45.0 206.0681 59.0 232.047394 128.0 250.057999 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348838 PEPMASS=670.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 491.3765 Da; putative annotation: N/A; putative formula: C33H49NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348838 SCANS=27299 59.014 999.0 71.014 423.0 73.029602 26.0 79.957397 26.0 83.013802 40.0 85.029602 80.0 86.113098 13.0 87.008797 14.0 89.024597 529.0 95.014 23.0 100.037003 15.0 100.040604 191.0 100.9338 20.0 101.024696 483.0 112.040497 37.0 113.020401 18.0 113.024696 195.0 119.035301 365.0 131.035095 30.0 141.016998 23.0 142.050797 28.0 143.035202 32.0 161.045303 37.0 179.056595 97.0 202.072403 35.0 209.191406 67.0 225.222 14.0 226.218002 17.0 227.165298 20.0 227.202698 76.0 237.222397 14.0 239.884293 13.0 252.233902 327.0 268.227509 47.0 268.265503 60.0 282.244507 22.0 309.128815 14.0 310.275909 29.0 348.325287 30.0 390.330902 14.0 460.453491 93.0 476.445587 48.0 490.461792 16.0 508.474792 763.0 562.518677 48.0 588.427612 124.0 610.541626 110.0 664.816223 14.0 670.439392 22.0 670.522827 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348839 PEPMASS=358.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348839 SCANS=27300 50.244202 39.0 52.9571 30.0 56.760899 28.0 58.196098 29.0 58.3974 31.0 60.135502 36.0 64.778099 35.0 78.431099 33.0 88.762398 32.0 98.010597 34.0 105.302101 33.0 123.076103 38.0 124.307404 37.0 128.035202 999.0 150.605392 40.0 170.046005 62.0 200.056198 525.0 201.060104 77.0 212.056305 51.0 222.0383 99.0 252.294098 40.0 290.088013 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348840 PEPMASS=711.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 266.1436 Da; putative annotation: N/A; putative formula: C15H23O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3063:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348840 SCANS=27301 77.512497 51.0 113.094101 70.0 165.097107 69.0 170.936493 114.0 179.072098 58.0 181.087997 95.0 182.083893 71.0 195.067307 126.0 209.077896 999.0 210.081207 86.0 220.151703 72.0 257.433502 32.0 263.125305 162.0 264.128815 64.0 290.119507 79.0 305.144409 191.0 315.11441 87.0 332.157013 57.0 350.433197 36.0 359.188293 64.0 427.205414 50.0 430.235199 43.0 472.708405 36.0 475.20459 86.0 475.241791 29.0 528.262817 46.0 529.244873 39.0 709.3255 28.0 710.355225 64.0 711.37262 482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348841 PEPMASS=469.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 320.1468 Da; putative annotation: N/A; putative formula: C14H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-2-434-4-S_IR02__068:scan:4737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348841 SCANS=27302 59.012402 39.0 71.012299 161.0 72.9916 14.0 73.027802 15.0 85.027702 26.0 89.017403 11.0 89.022797 189.0 101.022903 84.0 113.022598 29.0 119.033203 18.0 125.022499 12.0 131.0336 110.0 149.044296 66.0 191.054993 81.0 351.096893 15.0 469.191101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348842 PEPMASS=728.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 553.5056 Da; putative annotation: N/A; putative formula: C38H67NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348842 SCANS=27303 57.0345 48.0 59.013802 305.0 61.499901 24.0 71.013802 700.0 72.017197 58.0 72.993103 177.0 75.008797 182.0 81.059799 128.0 85.029503 640.0 86.0327 57.0 87.008797 292.0 87.409798 25.0 89.024399 195.0 95.013802 39.0 99.008598 121.0 101.0243 30.0 103.003502 35.0 107.589203 24.0 112.698097 24.0 113.014397 33.0 113.024399 999.0 114.027702 154.0 115.003998 40.0 117.019096 72.0 131.034607 40.0 157.013702 29.0 175.024704 66.0 193.033905 31.0 197.191406 87.0 198.192993 27.0 225.185593 24.0 253.2173 313.0 254.220703 249.0 265.251892 28.0 268.229401 51.0 269.230896 39.0 281.249298 106.0 282.252014 80.0 295.285706 32.0 308.29541 27.0 309.299988 25.0 339.918091 25.0 505.485107 24.0 521.477478 27.0 534.487793 25.0 535.492981 89.0 552.501587 64.0 553.50293 247.0 669.504822 26.0 711.520386 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348843 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 154.9752 Da; putative annotation: N/A; putative formula: C2H9NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:4111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348843 SCANS=27304 55.017502 42.0 57.033199 134.0 59.012501 596.0 61.987 235.0 71.012497 509.0 72.991699 137.0 73.028 107.0 75.007401 592.0 85.028099 999.0 86.031197 43.0 87.007301 275.0 89.023003 168.0 95.012497 178.0 96.958702 60.0 99.007401 279.0 99.9244 182.0 100.932297 79.0 103.002296 85.0 108.044197 557.0 109.047401 43.0 113.023102 902.0 114.026703 44.0 114.932899 80.0 115.002296 95.0 115.919601 181.0 116.9272 250.0 117.018097 153.0 118.028503 244.0 129.018097 102.0 148.039398 55.0 150.055099 335.0 151.0392 59.0 153.054703 50.0 161.023697 69.0 161.060196 52.0 163.039307 63.0 165.054901 200.0 166.050003 673.0 167.053299 57.0 174.055099 131.0 175.025101 100.0 214.913895 45.0 216.989304 56.0 232.9245 49.0 240.988907 55.0 254.906204 93.0 274.881195 220.0 275.879913 47.0 292.891205 58.0 314.874298 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348844 PEPMASS=307.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.9485 Da; putative annotation: N/A; putative formula: C3H3NO-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:4902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348844 SCANS=27305 57.033001 42.0 59.009201 18.0 59.012402 317.0 67.017303 12.0 68.996597 16.0 71.012299 140.0 72.9916 42.0 73.027901 21.0 75.007202 319.0 83.011902 19.0 85.027901 416.0 87.007202 120.0 89.022697 63.0 92.048798 82.0 95.012199 141.0 99.007103 205.0 103.0019 64.0 111.006897 18.0 113.022697 999.0 115.0019 49.0 117.017502 126.0 118.027802 29.0 124.0056 467.0 129.017593 86.0 131.035797 48.0 132.043701 392.0 133.046402 10.0 144.043198 13.0 157.012604 44.0 172.9897 11.0 174.054306 41.0 175.022903 173.0 227.138397 35.0 246.074493 11.0 290.065887 28.0 308.076385 780.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348845 PEPMASS=720.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 541.3254 Da; putative annotation: N/A; putative formula: C28H47NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G12:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348845 SCANS=27306 58.685398 89.0 59.013199 257.0 71.013496 201.0 76.601997 79.0 85.0289 81.0 89.0243 515.0 96.055901 83.0 101.0243 318.0 103.946602 96.0 110.5784 94.0 113.024498 241.0 119.034798 153.0 125.097298 94.0 140.955307 96.0 148.777496 101.0 161.046097 120.0 175.780807 90.0 235.081802 116.0 279.232788 999.0 282.457611 86.0 324.341705 100.0 338.484589 103.0 397.135712 464.0 405.065796 114.0 519.624695 122.0 529.827209 102.0 555.586487 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348846 PEPMASS=825.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 646.3205 Da; putative annotation: N/A; putative formula: C34H51N2O6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348846 SCANS=27307 51.441101 19.0 51.8862 20.0 55.018101 38.0 57.002602 18.0 57.033699 34.0 59.0103 38.0 59.0131 610.0 64.110001 23.0 66.780197 19.0 71.013199 471.0 72.992401 32.0 73.0289 80.0 83.013298 46.0 85.029099 160.0 87.008499 45.0 89.024002 321.0 89.484901 32.0 89.489601 54.0 95.013702 52.0 97.029099 45.0 97.542297 23.0 101.0242 386.0 113.024399 182.0 119.034698 137.0 125.024498 44.0 143.034897 79.0 161.045197 65.0 179.056 105.0 221.066299 164.0 244.052094 32.0 261.680389 25.0 263.076996 39.0 481.266998 49.0 516.846924 25.0 565.716797 25.0 643.316711 81.0 805.370483 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348847 PEPMASS=217.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 43.9629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_100_1_neg:scan:5658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348847 SCANS=27308 83.119499 99.0 87.040901 13.0 97.007004 66.0 99.063904 10.0 111.141098 25.0 118.952103 75.0 124.128304 13.0 127.018898 53.0 135.008606 293.0 135.886505 20.0 143.087494 20.0 155.0952 65.0 156.986893 71.0 159.035995 34.0 170.938904 16.0 173.032303 863.0 174.016998 59.0 175.046707 60.0 176.403397 13.0 188.014297 10.0 189.057205 23.0 195.138199 11.0 198.322403 50.0 199.105301 176.0 199.852402 59.0 201.030594 33.0 202.1315 12.0 217.045105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348848 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348848 SCANS=27309 57.033501 249.0 59.012798 999.0 71.012703 306.0 72.992104 120.0 73.028397 297.0 75.007698 81.0 83.049103 87.0 85.028297 97.0 87.007698 704.0 87.044098 725.0 89.023598 46.0 95.0495 76.0 97.028603 117.0 97.064903 169.0 99.043999 419.0 101.023499 51.0 109.065102 76.0 111.044197 192.0 111.0802 102.0 113.023399 43.0 113.059898 217.0 115.039001 97.0 123.080399 89.0 125.059898 141.0 127.038902 106.0 127.075699 65.0 129.054901 120.0 139.075699 78.0 143.070496 122.0 149.0961 41.0 151.075699 51.0 153.091293 43.0 155.070694 74.0 157.0495 41.0 167.070694 39.0 167.106598 95.0 169.086395 66.0 173.044907 78.0 185.081696 49.0 199.061401 81.0 199.0979 52.0 201.076599 50.0 211.097504 86.0 213.077194 68.0 215.091995 170.0 223.448502 42.0 229.107895 306.0 255.087494 110.0 273.098206 501.0 273.134796 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348849 PEPMASS=251.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 38.0026 Da; putative annotation: N/A; putative formula: H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348849 SCANS=27310 73.034302 52.0 76.657501 77.0 89.926399 50.0 96.956596 184.0 123.197701 52.0 125.692497 55.0 129.518097 63.0 131.3423 77.0 133.110001 48.0 138.159698 52.0 141.291595 57.0 164.071594 92.0 172.377502 57.0 183.993896 70.0 194.090897 55.0 195.113602 66.0 207.136795 999.0 207.372101 44.0 208.132004 107.0 231.0793 55.0 236.600601 74.0 239.132904 59.0 248.2565 66.0 251.126694 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348850 PEPMASS=253.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 92.1049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pools_4_01_14329:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348850 SCANS=27311 77.969299 45.0 82.960701 50.0 94.936401 39.0 109.102402 54.0 115.024803 40.0 115.075302 35.0 121.424896 17.0 141.092194 47.0 141.892502 41.0 142.069901 33.0 142.405807 19.0 142.422394 21.0 144.923706 29.0 146.036301 62.0 146.908798 44.0 148.041504 35.0 155.8741 46.0 158.127594 50.0 164.301498 18.0 166.169495 66.0 167.048798 46.0 181.025803 38.0 181.125595 62.0 185.081299 116.0 186.066406 65.0 186.085495 79.0 186.928894 291.0 194.044998 37.0 195.065094 45.0 196.011307 60.0 208.1008 34.0 208.167206 56.0 208.423004 20.0 209.006393 15.0 209.130707 42.0 209.154404 999.0 209.497299 16.0 209.595093 29.0 209.625198 18.0 210.157394 209.0 210.238007 19.0 210.332794 18.0 210.4021 16.0 210.694702 28.0 220.8582 38.0 229.033401 45.0 237.048599 32.0 253.0103 21.0 253.068207 37.0 253.1436 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348851 PEPMASS=691.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 350.2464 Da; putative annotation: N/A; putative formula: C22H38O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348851 SCANS=27312 57.033401 16.0 59.012798 973.0 60.016201 28.0 68.9944 16.0 71.012802 81.0 72.991898 32.0 73.028397 33.0 75.007599 22.0 81.033401 23.0 83.012703 26.0 83.049103 26.0 85.028297 45.0 87.007797 106.0 89.023201 41.0 93.033699 20.0 97.028198 21.0 99.007599 28.0 99.044098 22.0 101.023399 111.0 109.028297 19.0 112.984497 38.0 113.023399 46.0 119.034103 27.0 121.028297 52.0 123.043297 17.0 125.023399 53.0 141.018204 21.0 143.034103 47.0 149.023193 24.0 165.018295 62.0 224.382797 21.0 279.23291 999.0 280.236786 259.0 281.238586 32.0 299.165497 29.0 301.181396 18.0 305.087708 111.0 306.092499 24.0 313.181305 26.0 315.196686 19.0 323.098511 188.0 324.103485 24.0 325.183899 33.0 331.193695 18.0 467.314392 23.0 468.321289 17.0 485.36319 39.0 533.31488 20.0 647.36908 24.0 691.353088 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348852 PEPMASS=611.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 460.2667 Da; putative annotation: N/A; putative formula: C21H28N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348852 SCANS=27313 59.013802 122.0 71.013802 174.0 73.029701 50.0 81.034798 11.0 83.013901 26.0 85.029503 46.0 87.008797 18.0 89.024399 98.0 89.0308 11.0 97.029602 21.0 101.0158 10.0 101.024399 220.0 113.024498 109.0 119.035103 52.0 125.024498 61.0 133.050598 61.0 143.035095 42.0 157.051804 10.0 161.045593 120.0 179.055893 20.0 203.056107 12.0 213.186096 999.0 221.0672 16.0 235.053604 12.0 235.082306 179.0 245.066406 33.0 253.092896 113.0 263.077393 18.0 287.095093 11.0 305.086487 11.0 397.135101 296.0 415.145813 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348853 PEPMASS=341.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:SoilF3C_neg:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348853 SCANS=27314 59.012798 40.0 93.0336 324.0 94.037003 24.0 112.984901 27.0 117.033699 25.0 119.049301 999.0 120.052597 89.0 121.028702 35.0 125.0961 26.0 131.049393 33.0 145.028702 121.0 157.086594 40.0 162.031097 26.0 162.068207 35.0 163.039398 948.0 164.042999 108.0 177.018402 27.0 177.091705 76.0 187.096695 61.0 188.046997 30.0 201.112793 36.0 203.071106 132.0 216.9888 87.0 218.952194 50.0 221.060806 24.0 236.9953 56.0 241.158798 33.0 247.0616 26.0 254.985794 73.0 255.175995 53.0 271.169189 24.0 273.149811 49.0 279.196411 40.0 281.155701 37.0 282.089386 27.0 285.149109 37.0 297.039886 26.0 297.113312 37.0 297.149597 92.0 298.120605 82.0 299.128296 63.0 299.165588 166.0 300.168488 36.0 313.14389 25.0 323.186096 41.0 326.114594 84.0 341.101715 89.0 341.140106 682.0 341.190613 57.0 341.238708 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348854 PEPMASS=350.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE20 (delta mass: 42.0097 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_04-03:scan:140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348854 SCANS=27315 59.0131 58.0 71.013199 84.0 72.992401 45.0 73.0289 41.0 75.008202 42.0 78.958504 197.0 80.9646 40.0 85.028999 64.0 87.008301 705.0 88.040001 34.0 89.024002 87.0 94.029404 90.0 96.9599 46.0 96.969299 999.0 98.060799 101.0 99.008797 33.0 100.0401 38.0 101.024101 50.0 104.035202 32.0 110.985199 57.0 111.0084 41.0 113.024101 84.0 115.003601 107.0 116.071503 37.0 117.019302 137.0 124.040298 39.0 128.035294 89.0 131.035004 35.0 132.030106 77.0 133.014099 92.0 133.050598 63.0 135.031006 39.0 143.035004 41.0 147.0298 54.0 151.026199 171.0 154.050995 33.0 157.014496 78.0 159.029907 47.0 161.045593 63.0 170.045898 140.0 175.024994 61.0 180.066803 49.0 182.046097 32.0 187.108795 32.0 200.056595 47.0 202.072296 38.0 210.088699 40.0 252.052002 46.0 267.074402 59.0 305.088409 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348855 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homogentisic acid (delta mass: 27.0465 Da; putative annotation: N/A; putative formula: C2H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348855 SCANS=27316 80.049202 16.0 90.028801 12.0 90.033401 73.0 92.012802 184.0 93.033096 17.0 93.854301 13.0 95.0121 14.0 95.048798 15.0 99.007401 46.0 100.180801 15.0 106.064102 20.0 107.048897 16.0 108.043999 108.0 109.015701 166.0 118.028099 31.0 122.035896 106.0 122.0597 42.0 123.0439 999.0 124.039101 863.0 127.002502 67.0 134.023499 342.0 135.007507 51.0 135.043701 70.0 137.023102 23.0 150.018799 39.0 150.054306 36.0 152.034897 23.0 152.069595 21.0 158.845703 398.0 162.018204 66.0 166.050507 16.0 167.033905 74.0 193.815002 147.0 194.044098 184.0 194.081604 835.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348856 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GALACTOSE 1-PHOSPHATE (delta mass: 40.0761 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m4:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348856 SCANS=27317 57.970699 27.0 59.008701 198.0 71.0084 129.0 72.003502 33.0 72.988098 42.0 73.024498 67.0 74.019897 41.0 75.004097 29.0 78.954803 999.0 79.953003 88.0 80.961502 79.0 85.026398 45.0 87.005898 37.0 88.037498 62.0 89.021599 426.0 92.926598 55.0 94.923401 32.0 96.0186 27.0 96.959396 96.0 96.968697 658.0 97.028397 22.0 101.023499 174.0 102.055 32.0 108.019501 58.0 113.0233 39.0 115.002701 45.0 118.050003 78.0 119.034203 138.0 124.0065 525.0 124.014503 93.0 125.024002 70.0 126.002502 27.0 128.0345 52.0 130.086395 165.0 131.033707 30.0 133.013397 65.0 135.029999 89.0 138.969803 35.0 146.045197 72.0 146.982407 23.0 151.025299 369.0 167.020401 709.0 168.026505 53.0 175.0242 27.0 180.065994 28.0 199.000198 38.0 241.011902 50.0 298.067902 61.0 299.063507 266.0 299.260315 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348857 PEPMASS=461.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 146.167 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run951:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348857 SCANS=27318 71.013802 13.0 93.034599 90.0 101.024498 12.0 108.021797 236.0 109.029602 404.0 117.034698 83.0 119.050301 67.0 121.029602 179.0 123.045303 42.0 133.029602 32.0 135.045303 28.0 137.024506 255.0 145.029602 352.0 152.011597 404.0 153.019394 387.0 161.024506 109.0 163.0401 35.0 173.500702 10.0 179.035095 13.0 202.078796 77.0 255.030106 29.0 283.024811 23.0 307.082092 11.0 315.072205 178.0 323.077393 69.0 415.233612 75.0 461.108612 999.0 461.137512 33.0 461.239105 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348858 PEPMASS=629.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 480.1024 Da; putative annotation: N/A; putative formula: C12H26N4O12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348858 SCANS=27319 58.0047 86.0 59.012402 860.0 69.033401 69.0 71.012398 999.0 71.0159 79.0 73.028099 156.0 75.007301 57.0 80.054497 48.0 81.033096 95.0 83.632797 50.0 84.020401 97.0 85.028099 227.0 89.023003 973.0 95.012703 59.0 97.028198 148.0 99.007401 230.0 101.023201 259.0 111.816002 50.0 112.984596 76.0 113.023201 365.0 115.038399 89.0 125.023201 899.0 126.031197 73.0 129.910294 52.0 131.033905 56.0 141.015793 860.0 143.034195 119.0 149.044098 69.0 153.016006 513.0 165.016006 374.0 167.031494 216.0 213.038101 223.0 226.961304 61.0 233.066101 233.0 233.336594 52.0 237.0345 53.0 243.7052 54.0 255.049301 85.0 291.780396 51.0 313.073486 58.0 315.069611 243.0 320.029602 342.0 335.053589 681.0 338.042786 78.0 352.018585 117.0 430.507904 56.0 431.908295 54.0 444.59021 62.0 553.437683 54.0 629.148987 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348859 PEPMASS=881.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 706.1292 Da; putative annotation: N/A; putative formula: C26H26N8O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_6:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348859 SCANS=27320 50.8251 13.0 53.2141 14.0 59.012402 70.0 60.434898 14.0 65.778801 13.0 71.012497 50.0 75.007401 26.0 85.028099 176.0 91.864098 24.0 95.012398 74.0 99.007301 37.0 103.002296 37.0 105.142403 17.0 113.023102 399.0 114.537804 17.0 115.001801 17.0 129.017899 20.0 150.974396 15.0 175.023499 116.0 196.419495 19.0 241.519394 18.0 253.050598 999.0 293.045685 23.0 295.059692 17.0 297.293915 16.0 429.082092 35.0 439.422394 18.0 451.064697 321.0 457.535614 16.0 745.305603 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348860 PEPMASS=509.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 334.2507 Da; putative annotation: N/A; putative formula: C21H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:6018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348860 SCANS=27321 56.5877 31.0 57.033298 57.0 57.859501 24.0 59.012501 53.0 71.012604 75.0 72.991798 38.0 75.007301 439.0 75.4422 22.0 85.028 358.0 85.031998 31.0 85.387604 28.0 95.012703 41.0 99.007103 41.0 108.726997 30.0 113.022903 191.0 118.633102 30.0 136.906403 26.0 240.342804 28.0 333.208313 58.0 333.243103 59.0 509.278015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348861 PEPMASS=352.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 177.0404 Da; putative annotation: N/A; putative formula: C5H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:3901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348861 SCANS=27322 52.788502 62.0 56.375801 62.0 57.033199 66.0 59.0126 402.0 67.452202 74.0 69.520897 68.0 71.012398 110.0 75.007301 164.0 78.432899 66.0 85.028099 536.0 87.007301 152.0 89.022903 89.0 94.028397 999.0 95.012703 204.0 99.007401 306.0 113.023102 809.0 116.6586 74.0 117.018204 128.0 175.024094 183.0 203.160706 97.0 270.061798 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348862 PEPMASS=345.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 169.9752 Da; putative annotation: N/A; putative formula: C8H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_C18neg:scan:3846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348862 SCANS=27323 55.017601 44.0 57.033298 148.0 59.009602 39.0 59.012501 608.0 71.012497 450.0 72.991898 117.0 73.028198 103.0 75.007401 364.0 79.9561 75.0 83.012398 37.0 85.028198 999.0 86.0317 46.0 87.007401 242.0 89.023003 165.0 95.012604 229.0 99.007401 284.0 103.002502 74.0 108.044098 55.0 113.023201 830.0 115.002602 76.0 117.017799 122.0 121.028503 37.0 129.018295 75.0 134.036194 367.0 134.045898 67.0 135.044495 168.0 137.059998 46.0 145.060593 57.0 149.059998 346.0 150.031296 75.0 150.054901 80.0 161.023605 161.0 162.054901 38.0 163.0392 222.0 165.055405 88.0 167.034103 169.0 175.024902 85.0 178.026505 444.0 179.034103 205.0 180.065796 50.0 181.049805 37.0 185.060196 43.0 191.034897 55.0 193.050003 656.0 194.053497 44.0 215.001205 38.0 229.050095 51.0 247.061096 42.0 251.055893 110.0 253.108398 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348863 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 14.0524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348863 SCANS=27324 78.959099 163.0 80.965302 11.0 96.960197 211.0 96.969597 19.0 138.970795 12.0 150.970795 14.0 210.992096 56.0 243.017899 999.0 243.087402 16.0 243.216507 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348864 PEPMASS=317.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 138.0137 Da; putative annotation: N/A; putative formula: C7H6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348864 SCANS=27325 58.005299 13.0 59.013199 93.0 71.013298 105.0 89.0242 267.0 101.024399 89.0 113.024498 66.0 119.034897 102.0 120.996498 363.0 131.035004 17.0 137.104507 999.0 143.034897 37.0 149.045898 16.0 161.0457 39.0 179.056 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348865 PEPMASS=525.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 345.965 Da; putative annotation: N/A; putative formula: C12H12O4P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095466:Urine Global pool neg 50 eV:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348865 SCANS=27326 59.013901 36.0 71.014099 77.0 75.007896 45.0 85.028801 176.0 87.008698 80.0 95.013802 65.0 99.007896 111.0 103.004303 31.0 107.048897 68.0 108.022102 52.0 108.056503 26.0 113.022598 108.0 115.000603 66.0 117.0186 54.0 119.049698 241.0 121.028603 92.0 123.0093 57.0 123.0457 41.0 124.017403 27.0 126.881203 38.0 127.076401 54.0 133.027496 41.0 133.067703 27.0 134.037292 385.0 135.043701 999.0 136.050995 911.0 137.056793 76.0 149.060699 242.0 150.062698 25.0 151.038803 62.0 151.076294 356.0 152.080093 31.0 158.648895 34.0 161.024506 34.0 165.016693 30.0 166.998901 32.0 168.037903 35.0 175.026398 68.0 176.031906 45.0 178.028107 43.0 179.028503 87.0 180.040604 35.0 181.042007 28.0 182.024597 25.0 183.911499 25.0 187.006699 36.0 195.065506 310.0 226.997498 27.0 269.074005 31.0 331.775696 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348866 PEPMASS=553.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 404.0773 Da; putative annotation: N/A; putative formula: C18H17N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:3476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348866 SCANS=27327 58.005299 27.0 59.013199 163.0 71.013298 363.0 72.992599 26.0 73.0289 121.0 79.9524 12.0 79.956902 191.0 80.964699 18.0 85.028999 25.0 87.008202 17.0 89.024101 455.0 96.9599 51.0 99.008598 411.0 101.024399 107.0 113.024101 23.0 125.024399 19.0 131.034805 47.0 138.970306 12.0 148.052704 49.0 149.045303 61.0 163.076904 41.0 191.056198 39.0 243.032501 57.0 243.055206 10.0 251.0755 10.0 553.122925 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348867 PEPMASS=587.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 358.0169 Da; putative annotation: N/A; putative formula: C18H16P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348867 SCANS=27328 55.011902 41.0 57.194302 45.0 67.454803 501.0 67.458801 96.0 77.282898 45.0 78.155098 47.0 78.958504 999.0 94.5196 59.0 95.872498 45.0 96.969398 466.0 100.121201 45.0 134.504807 46.0 138.980103 73.0 148.206207 62.0 150.007996 43.0 150.979904 69.0 153.294098 53.0 155.782303 46.0 198.917496 448.0 211.001205 96.0 216.927902 46.0 240.929306 494.0 241.011597 389.0 276.688202 54.0 280.021301 59.0 312.949493 324.0 323.028198 425.0 342.961487 202.0 360.969788 337.0 424.976013 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348868 PEPMASS=597.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 446.2513 Da; putative annotation: N/A; putative formula: C20H26N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348868 SCANS=27329 50.535702 11.0 56.376202 12.0 59.013802 141.0 63.2743 11.0 64.305099 12.0 71.013802 217.0 73.029503 58.0 75.008598 13.0 83.014 31.0 85.029701 52.0 87.008904 30.0 88.117996 11.0 89.024399 111.0 91.0401 11.0 95.013603 12.0 97.029404 16.0 99.008797 17.0 101.024399 253.0 113.024498 143.0 119.035202 47.0 125.024902 51.0 126.949203 11.0 127.363998 12.0 131.035797 10.0 133.050507 74.0 143.021805 10.0 143.035294 40.0 152.996399 16.0 159.0298 13.0 161.045303 117.0 199.170303 999.0 203.055496 23.0 213.187698 18.0 221.066101 17.0 235.082397 150.0 245.065704 40.0 253.093399 111.0 263.078491 14.0 397.134308 260.0 415.145508 78.0 597.27063 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348869 PEPMASS=754.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 579.5226 Da; putative annotation: N/A; putative formula: C36H69NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B5_Apple_Apple1:scan:3863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348869 SCANS=27330 55.018299 28.0 57.033798 141.0 59.0131 458.0 61.987801 45.0 69.033997 38.0 71.013496 999.0 72.992302 241.0 73.028999 39.0 75.008202 269.0 83.013397 29.0 85.029297 955.0 87.008102 351.0 89.023903 198.0 95.013199 62.0 97.065498 29.0 99.008102 158.0 100.960297 44.0 101.024101 51.0 103.004204 41.0 111.081497 24.0 113.0242 983.0 115.003304 49.0 117.019302 54.0 125.096603 130.0 126.100998 15.0 129.019806 15.0 131.035004 16.0 133.014801 15.0 155.1073 15.0 157.015594 13.0 161.024796 15.0 175.023895 69.0 187.097702 41.0 193.037094 31.0 223.206894 100.0 251.2005 44.0 255.233505 64.0 256.238708 32.0 265.2547 24.0 283.263611 11.0 294.244995 26.0 308.297211 29.0 560.503784 12.0 578.523804 40.0 754.543823 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348870 PEPMASS=181.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 18.0884 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348870 SCANS=27331 55.017601 67.0 57.033199 45.0 58.0047 19.0 59.012501 783.0 69.033401 29.0 71.012497 999.0 72.991699 23.0 73.028099 144.0 83.012398 83.0 85.028099 156.0 87.007301 16.0 89.023003 318.0 89.028603 11.0 97.028397 29.0 101.023003 536.0 103.038902 13.0 113.022797 60.0 115.0383 11.0 119.033699 45.0 131.0336 26.0 163.059692 112.0 181.070496 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348871 PEPMASS=515.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 174.0698 Da; putative annotation: N/A; putative formula: C4H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348871 SCANS=27332 57.033699 357.0 59.012901 493.0 71.012802 449.0 72.992203 706.0 73.028503 999.0 75.007896 542.0 81.033401 184.0 83.013 332.0 83.0494 206.0 85.028603 795.0 87.007797 665.0 87.044197 336.0 89.023499 267.0 95.0495 183.0 97.028397 480.0 99.007797 267.0 99.044296 403.0 101.023598 440.0 107.049301 294.0 109.028397 324.0 111.0438 373.0 113.023903 294.0 115.039597 262.0 116.927803 312.0 121.065201 186.0 123.043999 350.0 125.023697 413.0 127.039299 327.0 135.044296 205.0 137.059906 371.0 139.039703 183.0 139.076202 187.0 141.054794 277.0 149.060104 288.0 151.038696 183.0 151.0755 308.0 153.055496 301.0 160.841599 499.0 161.060501 241.0 162.838303 393.0 165.055603 236.0 175.074997 195.0 179.072098 188.0 189.091003 204.0 191.070404 188.0 219.101501 189.0 221.080597 230.0 225.813004 313.0 469.194214 203.0 515.188599 537.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348872 PEPMASS=255.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 27.0485 Da; putative annotation: N/A; putative formula: C2H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_Water_NEG_MS2:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348872 SCANS=27333 51.529598 46.0 54.4431 74.0 57.858398 47.0 60.781898 44.0 61.8186 45.0 63.388199 54.0 65.546303 49.0 79.583504 65.0 79.957497 136.0 84.718498 56.0 89.024597 340.0 95.867599 47.0 99.408997 52.0 99.563797 49.0 100.7612 46.0 104.180901 55.0 114.934196 80.0 116.311302 56.0 116.928596 134.0 165.807098 48.0 211.021194 999.0 217.854202 166.0 227.954697 64.0 254.9366 92.0 255.010803 851.0 255.233398 619.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348873 PEPMASS=648.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 428.3677 Da; putative annotation: N/A; putative formula: C28H49N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:27815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348873 SCANS=27334 57.472801 30.0 58.0299 28.0 59.014 999.0 71.013901 38.0 89.024696 53.0 100.040604 354.0 100.044502 35.0 101.024696 202.0 112.040802 107.0 119.0354 325.0 123.996399 27.0 132.347198 32.0 141.017593 68.0 142.051498 56.0 186.088303 27.0 202.072693 88.0 346.01239 28.0 588.428772 393.0 612.521484 48.0 648.449524 43.0 648.544922 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348874 PEPMASS=331.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid CollisionEnergy:205060 (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A5_Peach_Peach1:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348874 SCANS=27335 59.012798 10.0 69.0336 19.0 85.028999 14.0 97.028702 27.0 123.008499 15.0 123.0448 11.0 124.016296 106.0 125.024696 740.0 125.032402 11.0 130.992706 11.0 149.995605 244.0 151.004196 30.0 167.035904 39.0 168.006805 856.0 169.014404 77.0 313.055511 78.0 331.067291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348875 PEPMASS=282.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 107.9714 Da; putative annotation: N/A; putative formula: C2H6O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:6206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348875 SCANS=27336 55.017502 14.0 57.0331 55.0 59.012299 346.0 67.017303 11.0 68.996597 12.0 71.012299 111.0 72.991402 32.0 73.027901 23.0 75.007202 223.0 83.012299 13.0 85.027901 487.0 87.007202 101.0 89.022797 72.0 95.012199 166.0 99.007103 222.0 103.001999 71.0 107.0485 526.0 111.007103 18.0 113.022697 999.0 115.0019 53.0 117.017502 133.0 129.017502 80.0 157.011795 25.0 175.022797 165.0 201.023407 12.0 265.070587 17.0 283.080109 295.0 283.261292 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348876 PEPMASS=284.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 69.9878 Da; putative annotation: N/A; putative formula: C3H2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_Fa:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348876 SCANS=27337 50.106201 34.0 64.969398 50.0 78.089203 37.0 78.958298 40.0 88.208298 45.0 108.990601 57.0 116.995796 50.0 140.684097 38.0 141.001694 87.0 154.992401 57.0 157.058395 39.0 164.076004 81.0 170.609207 39.0 170.986603 42.0 178.993195 285.0 181.009598 45.0 197.003296 54.0 197.081604 42.0 198.060501 60.0 204.992203 74.0 216.989502 625.0 220.984207 68.0 224.996902 69.0 225.016403 86.0 236.997498 58.0 244.983597 999.0 264.990204 900.0 275.46521 41.0 284.096588 66.0 284.142609 70.0 284.997894 184.0 285.208008 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348877 PEPMASS=575.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 396.2175 Da; putative annotation: N/A; putative formula: C23H24N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348877 SCANS=27338 50.689201 30.0 54.5173 30.0 54.534698 23.0 59.014099 999.0 63.859798 29.0 71.014198 384.0 73.0298 136.0 85.030098 104.0 89.024696 460.0 95.014503 37.0 100.870102 31.0 100.934097 34.0 101.024803 309.0 113.025002 361.0 116.929604 86.0 119.0354 187.0 125.025002 56.0 131.035599 35.0 143.035202 49.0 149.047195 35.0 159.570297 29.0 161.046402 70.0 167.930405 33.0 179.056702 77.0 241.392899 37.0 395.210602 32.0 443.126587 46.0 489.131897 45.0 515.252075 59.0 533.267883 70.0 575.134277 53.0 575.268921 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348878 PEPMASS=298.828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 119.7715 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348878 SCANS=27339 59.013802 85.0 71.014 70.0 85.029602 13.0 87.008904 10.0 89.024498 138.0 94.925102 26.0 101.024498 138.0 113.024498 68.0 119.035004 51.0 143.035202 23.0 149.0457 10.0 161.0457 97.0 162.968399 13.0 179.056396 36.0 217.904495 20.0 252.880997 16.0 253.093201 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348879 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 127.0523 Da; putative annotation: N/A; putative formula: C8H5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348879 SCANS=27340 82.031799 48.0 96.042603 21.0 106.042297 15.0 107.051201 66.0 111.025002 30.0 116.051697 30.0 117.035698 46.0 121.032402 16.0 130.059296 16.0 132.0439 12.0 134.034607 216.0 134.042404 41.0 135.044693 999.0 144.047104 59.0 147.030701 103.0 147.042999 51.0 148.054993 69.0 148.0737 43.0 149.063095 39.0 159.046997 111.0 160.041199 107.0 160.070206 36.0 162.059097 112.0 172.048492 19.0 172.099396 74.0 173.045898 37.0 175.042007 19.0 175.080093 79.0 186.0504 82.0 188.070999 212.0 190.048996 88.0 190.091599 44.0 198.062302 45.0 200.071701 412.0 203.052505 40.0 216.065506 197.0 218.084595 706.0 262.074097 636.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348880 PEPMASS=431.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylcurcumin (delta mass: 124.0329 Da; putative annotation: N/A; putative formula: C10H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348880 SCANS=27341 50.3083 67.0 58.1842 76.0 58.845901 41.0 97.439697 37.0 112.235397 74.0 119.053398 239.0 123.0243 54.0 142.791901 50.0 144.032593 46.0 161.424896 46.0 165.021194 174.0 166.011703 71.0 166.086807 36.0 175.615601 37.0 191.025299 103.0 192.023407 53.0 193.046494 56.0 193.935898 37.0 197.141602 46.0 198.9254 37.0 199.0457 67.0 200.022003 47.0 207.031494 57.0 208.560394 46.0 212.472504 40.0 215.042099 53.0 219.133408 53.0 223.133499 46.0 241.034393 74.0 242.071899 54.0 245.916306 37.0 249.184006 51.0 253.056305 71.0 259.179688 53.0 261.686493 58.0 267.073914 83.0 269.054199 46.0 283.059296 111.0 285.076996 999.0 286.0784 84.0 287.077087 73.0 321.138 57.0 324.102295 47.0 328.046112 37.0 330.881897 57.0 335.173798 37.0 335.234497 43.0 339.129486 113.0 359.809113 51.0 396.288605 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348881 PEPMASS=800.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 621.534 Da; putative annotation: N/A; putative formula: C39H67N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348881 SCANS=27342 59.012798 999.0 59.016102 48.0 64.661102 18.0 68.994698 344.0 71.008301 26.0 71.012802 542.0 72.992401 22.0 73.028297 42.0 83.012802 21.0 84.007698 22.0 85.028397 78.0 86.059998 17.0 87.007301 18.0 89.0233 678.0 89.028397 22.0 90.026604 32.0 95.012802 22.0 101.0233 405.0 112.984596 428.0 113.023499 218.0 115.919502 29.0 119.033997 335.0 125.445099 18.0 129.709198 17.0 143.033905 41.0 143.372696 17.0 149.0448 37.0 161.044495 22.0 179.055405 61.0 180.787094 22.0 185.283295 18.0 204.483994 22.0 220.327896 61.0 251.237396 19.0 253.253799 106.0 265.305389 19.0 281.248199 22.0 292.265198 26.0 299.258789 51.0 311.962402 17.0 320.259094 24.0 324.290985 55.0 337.334106 22.0 447.420288 19.0 574.521179 156.0 575.524475 72.0 576.510376 24.0 592.530823 78.0 754.588684 70.0 755.588074 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348882 PEPMASS=337.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phe-Thr (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348882 SCANS=27343 72.0075 24.0 74.0233 494.0 80.9636 16.0 83.023903 33.0 85.039299 588.0 88.002403 28.0 91.053802 53.0 95.0233 22.0 101.033798 12.0 103.053596 20.0 111.0186 239.0 111.054802 25.0 118.049599 19.0 119.048599 14.0 135.0439 26.0 142.085999 25.0 147.043594 53.0 160.061996 11.0 160.075699 361.0 164.070297 75.0 173.070206 15.0 174.054901 53.0 175.039093 14.0 175.0867 55.0 186.055206 63.0 186.076294 11.0 186.090805 47.0 187.086304 31.0 192.065903 12.0 203.081696 102.0 203.119003 12.0 204.066101 22.0 221.092499 999.0 231.076706 19.0 249.087799 67.0 265.118713 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348883 PEPMASS=529.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.0348 Da; putative annotation: N/A; putative formula: C14H6N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:9451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348883 SCANS=27344 58.202999 69.0 58.5233 73.0 59.0131 165.0 63.058201 65.0 63.064098 72.0 63.497398 72.0 64.438202 70.0 68.148598 67.0 69.513901 81.0 71.013298 466.0 71.864502 71.0 73.539803 73.0 75.093903 73.0 83.488197 67.0 84.106796 70.0 85.029099 329.0 88.755402 80.0 91.912598 236.0 95.013496 96.0 103.003502 145.0 112.695 68.0 113.024399 999.0 115.349098 71.0 117.2528 68.0 129.980392 79.0 134.379303 79.0 139.039902 74.0 142.123001 67.0 151.003693 288.0 156.652206 89.0 169.014496 105.0 175.024307 120.0 217.946503 82.0 243.580505 84.0 284.032715 664.0 285.040314 688.0 295.771606 92.0 300.028412 165.0 301.036591 106.0 307.022095 245.0 350.838989 84.0 370.145203 84.0 404.416687 77.0 483.054901 232.0 484.056213 118.0 484.186615 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348884 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 62.0884 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:10525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348884 SCANS=27345 55.1889 97.0 55.966702 102.0 57.033901 519.0 59.012001 110.0 59.013199 999.0 61.085602 100.0 61.987701 178.0 62.002499 96.0 63.5303 127.0 71.013298 745.0 71.308701 131.0 71.899002 129.0 76.136101 129.0 89.024101 405.0 91.912804 139.0 99.044998 538.0 101.0243 673.0 109.682602 119.0 113.024399 350.0 119.035004 335.0 122.995399 113.0 123.338303 124.0 125.2285 115.0 136.015594 127.0 139.540405 138.0 147.901001 116.0 150.056 772.0 158.357697 125.0 201.356995 138.0 209.583206 117.0 240.284897 133.0 261.782288 133.0 264.514801 124.0 376.668488 139.0 405.216492 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348885 PEPMASS=543.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 202.0628 Da; putative annotation: N/A; putative formula: C12H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348885 SCANS=27346 55.2672 147.0 59.012299 717.0 59.987099 135.0 71.012398 881.0 75.460297 146.0 81.202797 150.0 81.567802 157.0 85.028099 166.0 87.007202 176.0 89.022903 722.0 101.023003 186.0 109.764503 160.0 110.968697 178.0 113.023003 209.0 131.235794 234.0 157.086395 214.0 179.695206 197.0 195.065796 401.0 260.106293 291.0 263.129089 999.0 270.567688 206.0 275.129791 475.0 305.138702 193.0 307.120087 185.0 337.13089 221.0 341.111786 196.0 387.33609 190.0 417.531097 206.0 499.179688 364.0 543.166382 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348886 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dimethoxyphenol (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_H2:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348886 SCANS=27347 59.0131 57.0 67.018204 13.0 71.013199 11.0 75.008301 51.0 89.023903 19.0 96.9692 22.0 109.029503 13.0 123.044998 17.0 124.016701 10.0 129.019394 33.0 135.0121 36.0 137.024399 96.0 150.032303 14.0 151.0401 51.0 151.076202 15.0 152.011398 25.0 165.019196 999.0 165.055893 23.0 180.006699 234.0 180.042694 609.0 195.0298 107.0 195.050201 53.0 195.065903 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348887 PEPMASS=867.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00168846-02!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid (delta mass: 434.0765 Da; putative annotation: N/A; putative formula: C16H18N8OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_BA6_01_3248:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348887 SCANS=27348 109.0299 110.0 123.043602 140.0 135.045593 331.0 149.022095 13.0 151.0392 46.0 163.042297 38.0 165.054901 128.0 179.0345 929.0 180.039307 35.0 181.050598 447.0 189.019806 65.0 191.034698 257.0 192.046402 12.0 195.029297 24.0 209.045303 43.0 235.026093 42.0 253.035202 322.0 254.040298 17.0 271.046509 999.0 272.047607 33.0 272.07251 16.0 433.077515 136.0 434.083191 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348888 PEPMASS=835.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 654.3259 Da; putative annotation: N/A; putative formula: C34H54O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348888 SCANS=27349 59.012901 628.0 71.013 320.0 72.992302 18.0 73.028603 246.0 80.084297 14.0 83.013 82.0 83.374001 15.0 85.028702 114.0 87.008003 18.0 87.044098 20.0 89.023598 414.0 95.013 23.0 97.028801 99.0 101.023598 999.0 103.039497 91.0 111.007797 26.0 113.023598 306.0 115.039398 99.0 119.034302 181.0 125.023499 37.0 127.039398 26.0 131.034302 83.0 141.018997 17.0 143.0345 185.0 145.049896 36.0 161.045105 149.0 163.061096 118.0 179.056107 26.0 186.9487 17.0 205.071701 158.0 219.8862 15.0 247.082504 71.0 276.508209 16.0 303.503906 62.0 475.200714 17.0 481.281891 54.0 481.367615 17.0 555.598816 18.0 625.328125 19.0 629.357788 34.0 643.335388 150.0 789.394104 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348889 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 52.0676 Da; putative annotation: N/A; putative formula: C5H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348889 SCANS=27350 56.223202 43.0 57.002899 34.0 63.023701 146.0 65.002899 192.0 65.0392 185.0 67.0187 125.0 79.9571 43.0 83.166 36.0 83.387802 36.0 84.9907 148.0 85.029404 151.0 91.018799 999.0 92.585197 39.0 93.0345 66.0 99.925797 267.0 106.005997 54.0 107.013603 101.0 107.050003 42.0 108.021698 225.0 109.029404 662.0 109.033401 51.0 119.013496 87.0 119.050003 98.0 121.029404 225.0 123.008904 185.0 123.453499 36.0 124.016701 70.0 131.050507 50.0 133.029602 72.0 134.0009 183.0 135.008804 746.0 135.014008 68.0 147.045105 53.0 149.995697 94.0 153.019104 89.0 158.037201 69.0 159.045105 55.0 161.024597 84.0 176.047501 42.0 177.990799 171.0 178.998505 107.0 179.0354 48.0 180.426697 38.0 181.050797 57.0 207.029694 52.0 211.384995 40.0 211.395493 76.0 213.314697 41.0 214.982101 51.0 227.653397 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348890 PEPMASS=290.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 114.9873 Da; putative annotation: N/A; putative formula: C7HNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:5780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348890 SCANS=27351 55.017601 13.0 57.0331 42.0 58.036499 14.0 59.012402 349.0 60.015701 52.0 71.012299 107.0 72.015701 28.0 72.991501 30.0 73.027901 19.0 75.007202 134.0 76.010498 22.0 76.9599 19.0 85.027901 501.0 86.031197 202.0 87.007103 69.0 88.010597 23.0 89.022797 54.0 90.026199 12.0 92.982201 73.0 95.012199 159.0 96.015503 85.0 99.007103 189.0 100.010399 78.0 103.001999 84.0 104.005501 25.0 112.936401 465.0 112.955299 10.0 113.000504 17.0 113.022697 999.0 113.939697 136.0 114.026001 535.0 114.933296 385.0 115.001999 36.0 115.026901 27.0 116.005402 16.0 117.017601 82.0 118.020897 27.0 126.999702 15.0 129.017502 47.0 130.020798 30.0 157.012894 19.0 158.015594 16.0 175.022995 167.0 176.026398 135.0 207.966003 12.0 222.025299 28.0 289.971588 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348891 PEPMASS=776.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100619 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose (delta mass: 170.1309 Da; putative annotation: N/A; putative formula: C10H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_PLANK_NEG:scan:3192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348891 SCANS=27352 78.959 874.0 86.245102 47.0 96.969597 209.0 111.020103 146.0 125.963799 25.0 133.0103 25.0 154.185898 24.0 158.925293 766.0 174.980103 86.0 176.935593 251.0 187.133896 65.0 246.013901 59.0 264.027496 123.0 272.919098 32.0 272.957092 723.0 282.039093 194.0 305.016998 113.0 323.028015 104.0 325.981995 28.0 343.9935 164.0 384.983612 999.0 385.046509 34.0 402.994385 211.0 452.168488 139.0 470.180115 53.0 532.13208 151.0 566.304016 26.0 588.064575 26.0 612.771423 29.0 776.203674 950.0 776.355774 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348892 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348892 SCANS=27353 57.0336 209.0 59.012798 361.0 69.0336 76.0 71.012901 172.0 72.991997 205.0 73.028503 282.0 75.007599 105.0 83.049103 63.0 85.028603 154.0 87.007698 999.0 87.044296 120.0 97.064903 121.0 98.961403 86.0 99.044098 176.0 101.023499 100.0 109.064598 120.0 111.044296 88.0 113.023399 94.0 113.059898 144.0 115.038902 77.0 116.971497 58.0 125.060303 104.0 127.039101 175.0 137.060104 94.0 143.0345 109.0 143.070999 95.0 145.049896 113.0 153.091904 93.0 155.071106 111.0 157.0495 87.0 161.096497 56.0 173.044907 61.0 183.065796 58.0 185.081497 112.0 198.745605 57.0 199.061005 120.0 199.096695 77.0 201.076202 110.0 201.113907 61.0 215.093506 93.0 224.329895 111.0 241.107605 107.0 243.086197 78.0 245.066605 113.0 245.102905 240.0 259.120209 84.0 285.099213 180.0 303.0737 86.0 303.108795 434.0 303.145111 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348893 PEPMASS=522.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 359.1655 Da; putative annotation: N/A; putative formula: C20H26NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348893 SCANS=27354 54.599098 66.0 59.011501 86.0 59.013901 904.0 60.017101 132.0 60.987202 87.0 68.995697 325.0 71.013802 358.0 73.029503 217.0 83.421898 89.0 85.029602 187.0 85.8992 67.0 88.485001 76.0 89.024597 200.0 91.460503 128.0 101.024498 285.0 102.027397 79.0 103.0401 162.0 112.985397 301.0 114.764702 78.0 115.0401 82.0 117.547699 75.0 119.034897 154.0 125.024597 193.0 137.5896 75.0 142.911499 91.0 154.974396 133.0 163.061707 101.0 167.107895 999.0 168.110992 881.0 198.812393 84.0 274.842407 92.0 347.442688 96.0 418.273712 112.0 427.510101 115.0 468.616302 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348894 PEPMASS=569.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 390.2975 Da; putative annotation: N/A; putative formula: C25H44O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348894 SCANS=27355 52.251999 49.0 53.286701 56.0 56.589199 59.0 57.034599 72.0 59.011299 106.0 59.013901 999.0 71.013901 656.0 73.029404 163.0 78.710197 64.0 83.014 75.0 84.646301 52.0 85.029503 165.0 85.065697 124.0 89.024498 301.0 91.462402 388.0 95.013802 64.0 101.024498 508.0 113.024597 352.0 119.035004 134.0 132.359207 70.0 137.170303 70.0 161.045105 157.0 168.765396 72.0 189.5522 75.0 223.366394 72.0 227.165802 280.0 229.773697 74.0 294.430695 71.0 310.472198 85.0 313.116394 89.0 361.295685 767.0 523.348877 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348895 PEPMASS=435.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 282.0737 Da; putative annotation: N/A; putative formula: C13H14O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348895 SCANS=27356 50.928699 36.0 50.931301 41.0 57.033901 123.0 59.0131 109.0 65.895401 43.0 67.454498 38.0 68.776802 42.0 69.997803 49.0 71.013199 82.0 75.428101 44.0 78.958504 82.0 85.029198 57.0 87.3022 44.0 93.0345 200.0 93.112396 43.0 94.667099 47.0 95.013603 78.0 99.007698 43.0 99.045097 134.0 101.024101 83.0 104.761101 44.0 108.021599 720.0 109.029701 221.0 123.008499 62.0 127.1502 45.0 129.041901 45.0 137.024506 221.0 152.011505 565.0 152.995697 85.0 153.019302 131.0 163.036194 45.0 231.658005 46.0 281.067291 52.0 423.7854 57.0 435.091705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348896 PEPMASS=571.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 228.1905 Da; putative annotation: N/A; putative formula: C14H28S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:3339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348896 SCANS=27357 59.012402 278.0 63.478401 25.0 63.4813 25.0 67.2117 22.0 71.012398 134.0 78.957703 27.0 80.963799 130.0 86.325203 21.0 89.022903 179.0 92.661102 75.0 92.971298 22.0 101.023201 254.0 110.974403 88.0 113.0233 122.0 119.033997 118.0 142.154007 29.0 151.039597 38.0 161.044403 45.0 161.684601 21.0 165.055206 183.0 181.698303 21.0 195.066101 530.0 223.100998 31.0 225.649002 24.0 253.603897 22.0 327.217712 106.0 343.119598 199.0 349.241089 26.0 357.13501 49.0 391.24881 26.0 409.261292 36.0 511.287689 38.0 512.539978 24.0 537.261475 23.0 571.315125 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348897 PEPMASS=1343.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 1164.6514 Da; putative annotation: N/A; putative formula: C53H84N18O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348897 SCANS=27358 55.441502 39.0 59.0131 599.0 70.645798 47.0 71.013 293.0 73.0289 85.0 74.597603 56.0 77.557999 51.0 79.178398 46.0 85.029198 113.0 89.0242 364.0 101.024399 298.0 113.024498 140.0 119.035004 171.0 152.214005 53.0 152.918106 57.0 161.045303 72.0 179.056 101.0 207.697601 58.0 221.067398 78.0 319.113007 59.0 385.441101 62.0 412.503387 55.0 671.35083 999.0 1223.586792 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348898 PEPMASS=851.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 672.3195 Da; putative annotation: N/A; putative formula: C34H48N4O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348898 SCANS=27359 54.0611 66.0 59.012901 727.0 59.984402 84.0 61.416199 67.0 65.237297 71.0 71.013 366.0 73.0289 96.0 85.0289 138.0 89.024101 307.0 101.0243 393.0 113.024597 187.0 117.777901 69.0 119.034698 110.0 155.941803 77.0 161.047104 84.0 171.355301 69.0 221.066498 168.0 227.498703 86.0 260.420807 78.0 452.499512 99.0 643.322083 112.0 805.371216 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348899 PEPMASS=879.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 700.3512 Da; putative annotation: N/A; putative formula: C44H48N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348899 SCANS=27360 53.337601 51.0 59.012901 848.0 67.039001 49.0 68.113197 50.0 71.013 371.0 80.616302 49.0 85.028999 186.0 86.813797 56.0 87.0084 72.0 87.320297 48.0 87.4944 54.0 87.6856 54.0 89.023903 519.0 95.083 47.0 98.9216 53.0 101.024101 422.0 113.0243 242.0 119.034599 129.0 125.0242 74.0 131.035095 68.0 131.091995 52.0 161.0457 107.0 171.820404 66.0 179.056 139.0 221.066696 215.0 422.303497 70.0 667.132874 71.0 671.350891 107.0 833.404297 999.0 864.163208 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348900 PEPMASS=927.654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 748.5974 Da; putative annotation: N/A; putative formula: C45H76N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348900 SCANS=27361 52.8255 20.0 59.012901 657.0 59.702599 26.0 59.7052 39.0 68.871201 24.0 71.0131 292.0 73.0289 57.0 83.012901 41.0 83.301102 28.0 85.0289 105.0 89.023903 252.0 91.889397 38.0 101.024101 335.0 102.056 66.0 103.721001 29.0 110.336304 28.0 113.024399 154.0 114.980103 26.0 119.035004 110.0 119.149101 31.0 132.934601 29.0 161.045593 52.0 375.274811 100.0 450.240814 33.0 537.245178 53.0 537.327515 999.0 766.194824 30.0 864.208191 37.0 903.235229 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348901 PEPMASS=267.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 39.0572 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_4b_NEG:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348901 SCANS=27362 59.0126 13.0 96.959 263.0 98.9552 17.0 125.023499 50.0 153.018295 12.0 165.091797 16.0 167.070404 38.0 179.143402 73.0 195.138702 12.0 206.986298 11.0 207.138504 160.0 210.089096 104.0 221.421204 10.0 223.169998 999.0 226.993301 11.0 239.128693 24.0 266.985809 36.0 267.127289 207.0 267.15921 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348902 PEPMASS=547.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 368.2935 Da; putative annotation: N/A; putative formula: C23H44O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-B-CC:scan:6915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348902 SCANS=27363 52.9109 41.0 53.056499 40.0 59.012299 999.0 71.012299 287.0 79.164299 43.0 85.027702 125.0 89.022903 59.0 92.110001 158.0 101.023003 142.0 113.023003 202.0 161.044998 82.0 343.286011 81.0 347.781586 53.0 487.326904 86.0 505.338287 98.0 527.333923 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348903 PEPMASS=533.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 384.1787 Da; putative annotation: N/A; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348903 SCANS=27364 53.1222 34.0 59.013302 469.0 71.013298 357.0 72.9925 45.0 85.029099 89.0 89.024101 545.0 100.906601 39.0 101.024597 97.0 106.7743 41.0 113.024597 105.0 116.928703 98.0 120.789597 40.0 131.034897 73.0 154.027496 106.0 169.050598 248.0 185.061401 109.0 200.047897 414.0 215.071701 999.0 267.067108 63.0 346.705994 54.0 383.115997 66.0 425.182587 89.0 499.366211 45.0 521.090698 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348904 PEPMASS=397.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALATE (delta mass: 264.1727 Da; putative annotation: N/A; putative formula: C16H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348904 SCANS=27365 71.012199 999.0 72.991501 273.0 82.952599 16.0 83.048698 25.0 87.007103 86.0 89.022697 13.0 115.002197 179.0 127.038696 19.0 133.012802 59.0 189.164093 54.0 219.175095 40.0 263.165314 98.0 379.176697 33.0 397.187805 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348905 PEPMASS=679.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 504.2019 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348905 SCANS=27366 55.017399 23.0 57.033199 122.0 59.012501 643.0 67.017403 23.0 68.996696 29.0 71.012398 352.0 71.016403 16.0 72.150002 11.0 72.9916 73.0 73.027901 45.0 75.007202 281.0 75.011299 23.0 75.747101 12.0 83.012299 30.0 85.024002 16.0 85.028 913.0 87.007202 217.0 87.0121 21.0 89.022797 182.0 89.027901 18.0 91.790398 17.0 91.795601 17.0 95.012299 250.0 95.017998 15.0 98.978798 13.0 99.007202 398.0 99.013901 19.0 99.068199 13.0 103.002197 102.0 111.0075 34.0 113.016502 11.0 113.022903 999.0 115.002098 104.0 117.0177 231.0 129.017899 111.0 139.002594 12.0 148.041504 15.0 148.051605 870.0 157.013 34.0 163.061096 16.0 163.064102 12.0 163.075195 755.0 163.089203 25.0 174.443497 14.0 175.023605 143.0 200.509003 12.0 316.636902 12.0 321.09549 16.0 339.107697 586.0 669.173401 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348906 PEPMASS=513.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 334.2137 Da; putative annotation: 5(S),6(R),15(R)-Lipoxin A4; putative formula: C20H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348906 SCANS=27367 55.018902 63.0 59.0112 71.0 59.013901 999.0 60.778198 59.0 63.419498 53.0 68.995598 112.0 71.013802 306.0 73.029404 217.0 73.591202 57.0 83.014 72.0 84.9991 72.0 85.029503 122.0 86.455299 64.0 89.024597 151.0 91.460602 110.0 101.0242 293.0 113.024399 164.0 136.575699 80.0 161.046097 109.0 180.147293 95.0 244.130997 93.0 279.884094 90.0 345.15741 203.0 387.166107 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348907 PEPMASS=296.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonpregnantSerum:scan:3615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348907 SCANS=27368 55.882 16.0 78.918602 240.0 114.018402 20.0 169.959702 22.0 209.955399 23.0 211.972107 37.0 234.966599 13.0 234.987503 999.0 235.011597 39.0 252.997803 86.0 278.977295 122.0 290.401611 18.0 296.988892 200.0 297.243408 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348908 PEPMASS=366.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.044 Da; putative annotation: N/A; putative formula: C7H13NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348908 SCANS=27369 50.940102 11.0 58.080502 12.0 62.064499 10.0 62.661701 14.0 69.034599 13.0 71.014099 80.0 72.993202 39.0 73.029503 41.0 75.009102 83.0 76.029404 11.0 76.623802 11.0 81.742996 11.0 85.0299 276.0 85.7332 12.0 85.932503 12.0 87.009201 168.0 87.889801 12.0 95.014198 49.0 96.960403 52.0 98.2677 12.0 99.009102 41.0 101.024803 40.0 111.009102 30.0 113.025101 546.0 115.004097 24.0 122.372704 13.0 125.890198 13.0 131.035797 109.0 131.842804 12.0 146.061798 57.0 157.015198 37.0 173.009796 22.0 175.025803 161.0 177.354904 11.0 190.051895 79.0 191.020996 152.0 193.036301 54.0 219.051697 16.0 222.8806 11.0 243.052902 25.0 261.063507 999.0 261.756897 13.0 263.407013 13.0 320.077087 88.0 366.071411 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348909 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid (delta mass: 400.1739 Da; putative annotation: N/A; putative formula: C22H29N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:QC3:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348909 SCANS=27370 57.912701 12.0 59.012501 16.0 61.9869 26.0 63.0168 50.0 68.780602 11.0 69.207001 47.0 89.022797 14.0 96.4832 16.0 108.020203 68.0 109.028 58.0 123.043701 20.0 134.385101 12.0 140.716202 13.0 152.0103 400.0 153.0186 106.0 153.054199 49.0 167.0336 116.0 195.065002 25.0 307.459106 11.0 347.328003 11.0 374.13739 16.0 389.161285 61.0 399.093994 110.0 405.158203 15.0 413.425812 11.0 417.104187 49.0 521.202087 302.0 567.135071 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348910 PEPMASS=157.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0332 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348910 SCANS=27371 70.027802 67.0 70.028297 200.0 70.0289 353.0 70.029404 475.0 70.029999 385.0 70.030502 227.0 70.031097 78.0 71.012802 38.0 71.013298 55.0 71.013901 47.0 71.014503 28.0 71.024101 38.0 71.024696 49.0 71.025299 38.0 71.025803 22.0 113.0308 34.0 113.031898 106.0 113.032997 351.0 113.034203 676.0 113.035301 999.0 113.036499 920.0 113.037598 571.0 113.038696 248.0 113.039902 63.0 113.042099 23.0 113.058098 49.0 113.059303 96.0 113.060402 146.0 113.0616 140.0 113.062698 88.0 113.063797 39.0 114.017097 58.0 114.018303 105.0 114.019402 143.0 114.020599 115.0 114.021698 67.0 114.022903 23.0 141.997498 25.0 141.9991 58.0 142.000793 94.0 142.002396 98.0 142.003998 64.0 142.0056 31.0 157.021606 28.0 157.023499 53.0 157.025299 75.0 157.027206 62.0 157.029099 36.0 157.086502 23.0 157.088394 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348911 PEPMASS=347.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 118.1506 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348911 SCANS=27372 78.944504 19.0 78.957497 999.0 96.967903 433.0 135.029404 143.0 138.9785 24.0 150.978302 50.0 192.989105 19.0 210.999496 84.0 347.036896 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348912 PEPMASS=347.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 118.911 Da; putative annotation: N/A; putative formula: CH-1NP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348912 SCANS=27373 78.957497 999.0 79.9617 11.0 80.961601 14.0 96.968002 457.0 135.029495 94.0 136.033707 48.0 138.977997 20.0 150.9785 43.0 151.981796 14.0 192.988998 14.0 210.999405 65.0 212.002701 30.0 347.037292 162.0 348.040497 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348913 PEPMASS=421.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 191.9913 Da; putative annotation: N/A; putative formula: C6H8O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348913 SCANS=27374 59.012402 11.0 78.049202 10.0 78.957497 474.0 96.951401 18.0 96.958397 279.0 96.967796 327.0 111.018402 55.0 124.005699 101.0 138.978302 31.0 150.9785 32.0 192.9897 15.0 194.897507 13.0 210.999405 104.0 222.761902 12.0 274.031494 11.0 280.021698 43.0 323.026611 999.0 324.029694 19.0 345.008789 25.0 404.110107 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348914 PEPMASS=801.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 166.0271 Da; putative annotation: N/A; putative formula: CH6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348914 SCANS=27375 105.3246 34.0 105.382103 28.0 109.758797 33.0 125.023399 216.0 145.028702 64.0 166.996704 45.0 168.005402 70.0 169.013199 999.0 170.018204 40.0 173.530807 442.0 173.549805 890.0 179.035202 54.0 183.029007 188.0 220.302094 50.0 235.022507 51.0 283.102386 47.0 479.081787 287.0 631.090576 256.0 649.105225 62.0 801.113525 782.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348915 PEPMASS=715.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid (delta mass: 358.0602 Da; putative annotation: N/A; putative formula: C13H28O-1P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_BA10_01_3073:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348915 SCANS=27376 109.028198 168.0 148.419006 22.0 159.043594 199.0 196.047104 32.0 202.704803 14.0 203.031998 216.0 241.088699 46.0 266.612396 29.0 266.860992 16.0 268.220093 24.0 268.346313 11.0 269.080597 987.0 269.486206 28.0 270.689514 20.0 295.058685 36.0 313.071411 999.0 314.078613 90.0 357.061188 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348916 PEPMASS=634.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 13-Hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (delta mass: 95.9983 Da; putative annotation: N/A; putative formula: C2HN4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:3694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348916 SCANS=27377 52.577999 18.0 57.174702 24.0 65.202797 21.0 68.114899 23.0 71.163399 23.0 72.043999 28.0 76.147202 25.0 81.044601 25.0 81.587196 22.0 85.039299 63.0 86.023399 343.0 95.099503 28.0 97.038696 24.0 99.055099 105.0 110.113403 22.0 112.0756 45.0 116.070999 36.0 125.034401 999.0 141.065399 59.0 154.086502 42.0 169.061096 64.0 172.097107 54.0 194.117401 38.0 198.124298 304.0 209.349106 24.0 224.104202 39.0 287.656708 30.0 294.181793 383.0 326.947693 27.0 355.26181 28.0 368.281494 52.0 386.287201 34.0 426.744385 27.0 439.58609 28.0 494.322601 174.0 538.350403 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348917 PEPMASS=333.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348917 SCANS=27378 95.048798 11.0 109.064697 18.0 143.085495 224.0 144.057205 15.0 145.101105 999.0 159.080505 45.0 162.104004 81.0 166.062393 16.0 177.127594 34.0 187.075699 10.0 189.091293 225.0 211.072998 12.0 221.117905 223.0 265.108002 96.0 287.090393 27.0 333.095398 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348918 PEPMASS=548.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 373.2257 Da; putative annotation: N/A; putative formula: C22H31NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348918 SCANS=27379 57.033199 126.0 59.0126 274.0 71.012299 237.0 72.991501 81.0 75.007401 437.0 79.206299 36.0 85.028 538.0 87.007301 174.0 89.023003 75.0 95.0121 51.0 109.093399 35.0 113.023102 526.0 115.002502 45.0 116.009903 126.0 137.677795 42.0 156.435699 42.0 228.322693 43.0 372.216705 60.0 431.308289 47.0 490.63501 46.0 548.250183 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348919 PEPMASS=874.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-((6-Deoxy-4-O-hexopyranosylhexopyranosyl)oxy)olean-12-ene-27,28-dioic acid (delta mass: 81.0355 Da; putative annotation: N/A; putative formula: C3H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A4_RA4_01_8466:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348919 SCANS=27380 89.023399 32.0 101.021797 21.0 113.027298 62.0 119.035004 74.0 125.024002 25.0 143.032898 19.0 149.044601 37.0 161.046997 14.0 179.057602 72.0 379.011597 26.0 442.340393 16.0 481.779297 14.0 553.722412 28.0 585.382874 20.0 587.394775 999.0 588.398682 274.0 588.45343 27.0 589.394714 19.0 601.40802 16.0 605.19397 10.0 629.365784 14.0 629.416321 16.0 630.395203 12.0 672.404114 13.0 673.404175 23.0 674.398071 18.0 749.452209 239.0 750.457886 51.0 787.488708 13.0 793.445679 85.0 794.456909 47.0 873.44397 11.0 874.957397 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348920 PEPMASS=395.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arcyriaflavin A (delta mass: 71.049 Da; putative annotation: N/A; putative formula: C2H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech1-neg:scan:7795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348920 SCANS=27381 176.012894 35.0 191.061096 10.0 219.035599 18.0 247.011795 16.0 279.030487 21.0 280.053589 82.0 280.687103 12.0 321.104004 16.0 322.084198 20.0 323.097687 119.0 324.069702 61.0 338.249786 11.0 347.143005 12.0 349.078308 88.0 350.117889 378.0 351.129486 999.0 352.139313 43.0 362.194702 31.0 364.896912 27.0 365.967987 33.0 368.3479 17.0 372.729401 126.0 373.544586 20.0 376.113892 21.0 377.161285 56.0 379.745087 39.0 380.679413 46.0 382.448395 15.0 383.813385 81.0 385.760712 31.0 386.629211 13.0 394.14679 89.0 395.144501 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348921 PEPMASS=403.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 40.0 eV (delta mass: 62.6511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000797:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348921 SCANS=27382 59.012501 635.0 60.0158 10.0 61.016602 10.0 61.9869 95.0 65.786499 70.0 71.012299 86.0 86.023201 25.0 87.007103 19.0 89.022903 210.0 90.026398 34.0 91.0271 39.0 101.023102 66.0 113.022903 49.0 115.027603 16.0 119.033501 85.0 120.037003 26.0 121.028 270.0 121.037598 30.0 123.0438 228.0 131.033493 18.0 143.034103 34.0 161.0448 61.0 163.049393 26.0 179.055695 198.0 180.058701 74.0 181.059601 160.0 255.233795 20.0 267.232391 17.0 279.232208 220.0 280.235809 31.0 281.232208 13.0 281.247894 184.0 282.240997 57.0 283.265411 58.0 299.200714 48.0 312.254211 38.0 321.210388 16.0 327.232086 22.0 341.108185 163.0 342.111603 119.0 343.112915 999.0 344.115692 105.0 359.259308 29.0 403.195587 25.0 403.247314 115.0 403.287689 16.0 403.322296 119.0 403.356812 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348922 PEPMASS=733.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 250.1196 Da; putative annotation: N/A; putative formula: C14H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:9861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348922 SCANS=27383 52.0117 58.0 52.8223 52.0 53.815201 65.0 57.874298 71.0 59.0131 125.0 63.7561 68.0 91.912201 118.0 91.915001 150.0 125.0242 274.0 134.274399 70.0 135.351501 81.0 143.716705 67.0 153.434799 77.0 168.006104 83.0 169.014099 999.0 170.017303 119.0 177.402893 73.0 180.286697 71.0 202.662796 69.0 211.024796 384.0 251.115204 77.0 268.988312 72.0 271.045593 555.0 313.05719 212.0 463.719696 94.0 465.066711 116.0 482.133209 95.0 482.466187 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348923 PEPMASS=689.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 510.2669 Da; putative annotation: N/A; putative formula: C36H34N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348923 SCANS=27384 52.120399 15.0 52.8904 16.0 54.505901 14.0 55.0182 40.0 59.0103 46.0 59.013199 843.0 65.957703 20.0 69.033997 23.0 71.009804 33.0 71.013298 435.0 71.479202 25.0 71.482903 50.0 72.992699 30.0 73.028999 39.0 81.127899 19.0 83.013397 25.0 85.029297 140.0 87.008301 44.0 88.784698 19.0 89.024101 540.0 91.891502 46.0 97.029701 23.0 99.008698 34.0 101.0243 432.0 113.024498 250.0 119.035004 193.0 125.024597 56.0 131.035599 22.0 143.034698 49.0 161.045197 73.0 165.150299 21.0 179.055893 189.0 194.659302 23.0 221.067398 97.0 243.949203 21.0 263.075989 44.0 304.926788 26.0 319.212891 34.0 405.587402 25.0 411.434692 19.0 463.254608 37.0 481.264893 204.0 634.548889 26.0 643.31781 999.0 656.854675 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348924 PEPMASS=1287.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 1108.5864 Da; putative annotation: N/A; putative formula: C47H84N10O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348924 SCANS=27385 59.013 879.0 71.0131 557.0 73.028999 73.0 74.5224 67.0 85.028999 197.0 89.023804 331.0 101.0242 536.0 113.0243 305.0 119.034698 126.0 129.290695 67.0 148.839905 67.0 151.106995 67.0 172.741898 63.0 179.055893 103.0 301.568298 71.0 319.211487 162.0 390.642487 75.0 481.2677 110.0 512.506226 82.0 595.543274 88.0 643.318176 999.0 731.02417 77.0 844.518494 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348925 PEPMASS=798.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 619.5184 Da; putative annotation: N/A; putative formula: C39H65N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348925 SCANS=27386 59.012798 999.0 59.016201 40.0 68.994698 278.0 71.012802 516.0 72.992203 29.0 73.028702 34.0 84.008102 47.0 84.249702 22.0 85.028702 53.0 87.007797 27.0 87.809998 29.0 89.016998 32.0 89.0233 670.0 95.012802 26.0 98.957802 20.0 101.023399 411.0 107.2658 21.0 112.984497 418.0 113.023697 212.0 119.033997 329.0 131.0336 34.0 161.044907 24.0 179.055893 53.0 211.498901 25.0 222.715103 46.0 222.738907 42.0 251.238602 80.0 291.31189 26.0 308.629608 25.0 322.274689 207.0 323.2789 37.0 499.538391 24.0 572.50708 130.0 573.509094 50.0 590.514771 79.0 741.985718 26.0 752.571594 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348926 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 144.0788 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:7321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348926 SCANS=27387 59.013 544.0 71.0131 187.0 72.992401 25.0 73.0289 54.0 75.008102 37.0 83.013397 36.0 83.049797 23.0 85.029099 64.0 89.023903 259.0 93.034302 45.0 97.029198 54.0 101.024101 421.0 101.060501 999.0 101.2229 24.0 102.064003 57.0 111.044998 27.0 113.0243 96.0 113.061096 26.0 115.076302 397.0 116.079597 28.0 119.034798 214.0 119.050003 170.0 131.035004 77.0 137.0242 96.0 143.035095 61.0 143.071594 64.0 145.0298 57.0 147.008896 46.0 149.045197 183.0 158.979202 22.0 161.024597 84.0 163.039902 524.0 173.081802 36.0 175.039703 30.0 177.019608 29.0 187.039993 32.0 191.035797 22.0 204.006897 29.0 205.014694 45.0 205.050903 30.0 208.226898 21.0 218.993393 43.0 219.030197 91.0 249.003693 100.0 249.041306 50.0 250.007004 23.0 250.044296 23.0 251.020004 38.0 251.056702 60.0 276.998688 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348927 PEPMASS=943.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:12110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348927 SCANS=27388 65.357399 33.0 75.050201 36.0 78.732399 30.0 78.957802 539.0 91.800499 61.0 92.926903 231.0 94.923897 438.0 96.920998 208.0 96.958603 105.0 96.9683 369.0 114.634903 38.0 121.662498 35.0 126.958298 35.0 130.888107 41.0 152.994904 353.0 154.927704 44.0 181.368103 36.0 223.000595 174.0 225.288803 40.0 241.011993 669.0 259.020599 51.0 259.244598 56.0 283.264191 999.0 297.039703 65.0 303.233002 512.0 381.705597 39.0 419.258698 50.0 426.774902 37.0 443.494995 40.0 447.393188 40.0 581.311829 86.0 885.548828 118.0 917.441589 67.0 918.055298 51.0 918.698914 49.0 939.649719 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348928 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55RM_BESC-833-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run832:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348928 SCANS=27389 59.0131 24.0 69.650398 10.0 71.013397 91.0 89.024101 69.0 93.210403 11.0 101.024399 41.0 103.227097 11.0 118.290604 11.0 132.940903 12.0 135.045197 310.0 135.393402 11.0 137.025101 11.0 161.024506 232.0 161.044998 21.0 177.056305 60.0 179.034897 999.0 189.055206 61.0 203.035797 27.0 207.066696 14.0 221.0457 188.0 233.045593 64.0 251.056107 903.0 277.072113 16.0 281.066498 150.0 305.065399 14.0 311.078186 17.0 323.078491 27.0 341.087097 220.0 341.125305 117.0 341.201691 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348929 PEPMASS=621.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 280.1441 Da; putative annotation: N/A; putative formula: C12H25O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097141_n:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348929 SCANS=27390 57.0308 14.0 57.033199 181.0 57.389702 13.0 59.012402 161.0 65.366997 13.0 67.322403 11.0 71.012398 117.0 73.028099 17.0 83.048897 32.0 85.028 32.0 87.0075 18.0 89.023102 179.0 99.043701 33.0 99.0802 90.0 101.023201 158.0 113.022903 69.0 119.033699 54.0 123.044197 16.0 125.022903 19.0 126.903801 99.0 131.033493 16.0 143.033997 31.0 145.085907 999.0 165.018204 19.0 179.055801 34.0 189.091202 133.0 195.064606 17.0 208.732697 15.0 209.094498 38.0 211.721603 14.0 227.092407 18.0 262.324493 18.0 279.139313 63.0 295.133392 187.0 297.150604 31.0 315.160492 18.0 441.193787 51.0 459.203186 127.0 477.214386 23.0 501.211212 25.0 554.948486 17.0 591.268982 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348930 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 440.2044 Da; putative annotation: N/A; putative formula: C22H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:12018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348930 SCANS=27391 59.0131 275.0 71.013298 403.0 72.411102 80.0 76.2798 68.0 80.943199 76.0 80.964798 161.0 83.947899 60.0 89.024002 697.0 90.547897 76.0 91.913002 154.0 93.034203 147.0 99.851997 79.0 101.0242 149.0 105.519302 83.0 107.647102 76.0 112.985497 520.0 113.0243 75.0 118.642097 76.0 125.0243 177.0 131.035202 108.0 137.0242 359.0 149.045303 99.0 181.121307 77.0 205.415405 76.0 248.958801 113.0 249.149597 999.0 250.152893 167.0 259.894806 89.0 293.087585 145.0 440.44931 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348931 PEPMASS=215.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 105.0681 Da; putative annotation: N/A; putative formula: C6H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_Blank_L_009_NEG_08Oct16_Lola-WCSH8005:scan:43 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348931 SCANS=27392 57.210499 190.0 59.252998 55.0 97.158997 23.0 99.1492 56.0 110.023499 109.0 111.186302 291.0 112.992996 81.0 117.005699 33.0 125.177299 69.0 127.163902 31.0 133.255203 53.0 135.060699 133.0 138.974594 54.0 141.103394 224.0 151.416901 22.0 153.344101 430.0 155.078003 182.0 171.108902 999.0 185.018494 89.0 197.1539 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348932 PEPMASS=1268.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose (delta mass: 48.9905 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8321:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348932 SCANS=27393 89.0252 13.0 101.023903 102.0 102.027496 10.0 113.023499 28.0 115.039803 16.0 119.033501 14.0 125.023697 43.0 131.034302 28.0 143.034195 72.0 145.050095 13.0 161.044907 109.0 162.047394 14.0 163.060394 55.0 205.071594 87.0 206.074707 13.0 221.067398 41.0 247.082596 115.0 248.083405 19.0 263.077515 10.0 265.093292 35.0 323.098785 47.0 324.104095 11.0 325.111603 19.0 367.124786 97.0 368.128296 26.0 409.136414 42.0 410.137207 11.0 451.146515 11.0 469.156311 560.0 470.159912 185.0 471.161591 40.0 471.347809 36.0 472.352203 22.0 585.38147 27.0 586.385071 23.0 603.389587 24.0 604.395386 21.0 749.449219 999.0 750.453613 903.0 751.456604 228.0 752.458801 36.0 1219.615234 142.0 1220.616577 224.0 1221.62085 92.0 1222.622314 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348933 PEPMASS=266.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 46.0068 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:3208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348933 SCANS=27394 43.0154 95.0 44.999199 111.0 56.996601 95.0 58.031502 111.0 59.0131 999.0 60.3102 95.0 60.731201 111.0 61.986099 111.0 71.010498 111.0 72.994797 95.0 83.012497 95.0 84.0065 95.0 89.018997 333.0 90.281799 95.0 99.727898 111.0 100.039703 444.0 101.024696 222.0 101.8414 95.0 119.035698 222.0 121.575996 95.0 123.899002 95.0 183.992798 95.0 205.164795 95.0 265.892303 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348934 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060"" (delta mass: 4.4028 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S025:scan:11503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348934 SCANS=27395 109.011497 99.0 112.040802 41.0 118.030701 111.0 135.048401 16.0 146.024399 185.0 146.037903 31.0 147.0298 159.0 148.037796 65.0 151.011398 13.0 152.017197 151.0 162.0242 161.0 165.035904 18.0 179.003601 85.0 180.0121 999.0 181.009903 173.0 181.999603 134.0 217.086395 31.0 221.086304 42.0 223.053802 32.0 223.062698 11.0 225.052704 32.0 225.112595 43.0 243.067596 44.0 253.115295 34.0 261.085602 23.0 263.099701 126.0 263.116211 34.0 264.108398 51.0 291.083405 12.0 299.100586 147.0 299.152405 37.0 300.148407 12.0 301.04129 49.0 301.075806 31.0 301.088715 55.0 302.029907 25.0 302.052002 25.0 302.067993 12.0 302.10849 92.0 302.962494 12.0 303.103912 49.0 303.127197 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348935 PEPMASS=476.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 247.0684 Da; putative annotation: N/A; putative formula: C13H15NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348935 SCANS=27396 78.957497 787.0 80.773804 16.0 96.9608 17.0 96.967903 348.0 101.435501 17.0 121.995102 17.0 124.005501 32.0 128.033096 35.0 135.029602 98.0 138.978104 26.0 150.978699 34.0 192.988297 21.0 210.998703 91.0 215.940796 137.0 220.185303 25.0 255.794693 16.0 323.027008 26.0 324.029907 20.0 325.030212 35.0 328.987396 59.0 347.038086 999.0 348.036499 19.0 386.86499 14.0 389.059387 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348936 PEPMASS=521.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:5562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348936 SCANS=27397 173.549393 25.0 178.997803 36.0 271.024109 25.0 287.019196 10.0 316.02179 999.0 317.0289 412.0 318.03299 19.0 359.04071 15.0 477.177307 15.0 479.083588 95.0 503.083313 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348937 PEPMASS=321.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 154.0998 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500MLNEG:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348937 SCANS=27398 50.931301 87.0 54.636002 115.0 54.693001 130.0 57.0336 233.0 59.012798 151.0 63.7477 123.0 65.230598 116.0 67.302696 95.0 87.007599 302.0 95.049004 115.0 96.959099 132.0 97.064697 95.0 107.049004 116.0 109.065102 115.0 111.043999 137.0 113.892502 94.0 121.027901 109.0 125.0597 335.0 143.515106 110.0 153.0905 129.0 181.928101 97.0 189.127808 287.0 205.123306 136.0 215.143204 261.0 219.718597 431.0 233.117905 219.0 233.154007 338.0 235.132996 168.0 249.1866 153.0 259.133698 244.0 259.169312 106.0 275.126007 173.0 277.110413 227.0 277.14389 838.0 277.178497 202.0 303.121094 405.0 303.156311 222.0 321.096405 276.0 321.133606 999.0 321.170807 937.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348938 PEPMASS=1031.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid (delta mass: 516.1351 Da; putative annotation: N/A; putative formula: C20H20N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348938 SCANS=27399 93.035004 13.0 132.019501 12.0 135.044998 40.0 143.031494 16.0 155.030502 10.0 161.025101 111.0 173.046707 61.0 174.709595 18.0 179.033401 166.0 180.034195 17.0 191.054596 999.0 192.059692 71.0 203.031097 36.0 241.003296 10.0 255.048904 18.0 335.078888 45.0 353.088287 521.0 354.089996 74.0 355.08551 16.0 515.116211 156.0 516.123596 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348939 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 119.0581 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348939 SCANS=27400 55.952099 105.0 58.026299 79.0 58.0285 871.0 59.012402 140.0 68.275002 93.0 71.012497 102.0 74.5672 87.0 83.094398 114.0 84.007599 402.0 86.7994 93.0 98.023201 107.0 99.4067 101.0 100.038803 322.0 100.075203 134.0 110.023102 119.0 112.038696 284.0 124.0756 206.0 126.055099 117.0 128.069595 156.0 139.085999 213.0 141.102005 231.0 155.045303 329.0 181.097504 108.0 185.092407 260.0 201.124893 103.0 203.102997 999.0 245.078003 145.0 245.114502 793.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348940 PEPMASS=785.581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 636.5351 Da; putative annotation: N/A; putative formula: C38H73N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray060_MX746019_negLIPIDS_33-033:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348940 SCANS=27401 59.010399 169.0 59.013802 911.0 59.017799 138.0 61.988201 163.0 71.0084 166.0 71.014603 196.0 89.024101 999.0 101.025497 195.0 113.024101 160.0 131.034805 177.0 230.951797 185.0 241.209 151.0 241.215302 241.0 241.219803 302.0 255.233597 597.0 255.2435 191.0 279.229004 215.0 287.156006 281.0 288.28009 158.0 305.9776 168.0 327.291107 196.0 331.26651 945.0 331.277313 243.0 332.266113 157.0 332.272888 133.0 333.273499 156.0 382.330994 449.0 382.335785 486.0 382.343994 208.0 383.334503 144.0 459.265106 134.0 459.414001 169.0 473.6427 265.0 473.649292 237.0 491.797913 231.0 501.336914 236.0 501.354309 255.0 524.367188 204.0 525.377014 300.0 639.489075 142.0 728.598328 155.0 734.41272 154.0 753.522522 141.0 756.052673 196.0 767.452087 151.0 785.536316 140.0 785.585815 520.0 785.599182 257.0 785.623901 181.0 785.973877 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348941 PEPMASS=471.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 278.2982 Da; putative annotation: N/A; putative formula: C20H38) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray065_MX746019_negLIPIDS_5-005:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348941 SCANS=27402 53.332199 74.0 57.035301 119.0 59.014099 593.0 61.9884 205.0 71.013802 266.0 72.992798 216.0 75.008797 949.0 75.014801 71.0 76.012398 59.0 85.028801 311.0 85.031998 186.0 86.009399 61.0 87.006203 175.0 87.009201 80.0 87.0149 71.0 89.022797 94.0 95.016197 78.0 99.008598 89.0 99.045403 61.0 101.022598 66.0 103.002602 177.0 113.017899 88.0 113.023697 196.0 113.028503 154.0 123.044502 78.0 129.019806 74.0 129.0578 109.0 131.036697 122.0 134.063095 60.0 178.050598 93.0 178.053207 67.0 193.037094 82.0 193.210693 67.0 197.0103 68.0 267.116302 166.0 358.202515 61.0 390.263885 93.0 390.272705 79.0 391.322388 57.0 401.645203 73.0 408.279114 57.0 411.329803 58.0 453.320404 59.0 471.273895 77.0 471.287201 68.0 471.308685 198.0 471.332703 999.0 471.35321 206.0 471.364899 63.0 471.378113 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348942 PEPMASS=595.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 268.0945 Da; putative annotation: N/A; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:10318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348942 SCANS=27403 53.780201 113.0 53.809101 110.0 56.238201 105.0 59.0131 172.0 60.487701 115.0 63.180801 109.0 64.059402 106.0 71.013199 202.0 78.857201 115.0 83.013298 134.0 83.049698 531.0 84.9571 115.0 85.028999 472.0 87.500504 140.0 89.024101 125.0 91.915199 125.0 93.034203 137.0 94.758698 116.0 103.192802 122.0 109.029404 299.0 120.178802 116.0 121.029404 717.0 124.004097 121.0 129.732498 118.0 131.612396 122.0 133.626801 116.0 135.045197 124.0 150.587097 130.0 153.246704 112.0 166.190994 112.0 169.014297 243.0 174.059998 125.0 175.017807 124.0 184.694794 115.0 193.924194 147.0 199.076599 272.0 205.086807 999.0 206.549103 126.0 207.065903 238.0 229.359406 119.0 231.065994 182.0 237.091904 531.0 243.100906 113.0 277.986298 114.0 295.133911 324.0 327.124603 155.0 417.171112 167.0 445.1651 289.0 446.167511 138.0 594.131226 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348943 PEPMASS=251.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 69.9496 Da; putative annotation: N/A; putative formula: C2H-2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S1_W1:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348943 SCANS=27404 55.019402 173.0 57.0355 18.0 59.014 999.0 66.0382 57.0 69.036499 77.0 71.014297 851.0 73.030998 80.0 78.9188 186.0 79.055702 62.0 80.918602 230.0 80.965698 807.0 83.014397 180.0 83.050201 85.0 85.029999 215.0 87.009499 22.0 87.044403 627.0 89.023598 923.0 94.031097 68.0 97.029404 46.0 101.025497 679.0 103.039001 95.0 116.926697 50.0 119.032402 152.0 121.030296 26.0 123.045197 207.0 125.0261 156.0 127.037201 53.0 137.022003 27.0 137.061401 27.0 139.039597 288.0 151.0383 143.0 163.063797 89.0 165.060501 404.0 206.991699 67.0 207.000504 251.0 251.003403 517.0 251.022598 148.0 251.055893 277.0 251.142593 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348944 PEPMASS=1153.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 974.5643 Da; putative annotation: N/A; putative formula: C71H74O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348944 SCANS=27405 55.018002 37.0 57.0336 48.0 57.089401 29.0 58.0019 28.0 58.005001 46.0 59.012901 999.0 60.847401 26.0 70.613098 26.0 71.013 509.0 72.992203 43.0 73.028801 130.0 74.597397 39.0 76.845497 31.0 83.013199 36.0 85.0289 185.0 87.008102 55.0 89.023804 587.0 89.029297 42.0 91.891602 47.0 95.714401 30.0 99.008698 75.0 101.024002 569.0 109.290703 27.0 113.024399 254.0 119.034698 293.0 125.024498 48.0 151.223404 32.0 152.802704 31.0 161.0457 97.0 179.056198 123.0 221.066498 53.0 227.003799 38.0 282.317596 35.0 295.276306 33.0 347.244385 34.0 359.125 33.0 394.38681 51.0 481.26709 203.0 487.727692 32.0 509.297485 160.0 669.262573 39.0 671.348328 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348945 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 36.031 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348945 SCANS=27406 116.066299 11.0 116.071701 475.0 128.035294 999.0 165.103195 15.0 180.989502 14.0 183.1138 70.0 202.078796 413.0 203.082306 48.0 209.093094 111.0 227.103699 157.0 245.114304 376.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348946 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 272.4752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:4322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348946 SCANS=27407 57.033298 115.0 59.012501 619.0 61.987 197.0 71.012497 492.0 72.991699 228.0 73.028099 101.0 75.007401 393.0 79.955902 55.0 85.028099 891.0 87.007301 228.0 89.023003 166.0 95.012398 217.0 96.958801 47.0 97.028099 79.0 99.0075 251.0 99.9244 362.0 100.932297 97.0 101.023003 65.0 103.002296 132.0 111.007301 47.0 113.023102 964.0 114.026604 44.0 114.932999 41.0 115.002296 85.0 115.919403 420.0 116.920097 45.0 116.9272 999.0 117.017998 127.0 117.927498 123.0 124.0392 40.0 127.038902 42.0 129.018005 78.0 131.033707 49.0 135.043503 109.0 142.9431 62.0 151.039307 45.0 170.938095 43.0 173.044998 53.0 175.024399 165.0 177.054703 58.0 179.034103 117.0 191.054794 74.0 193.034607 89.0 193.050293 57.0 194.0439 46.0 290.987488 42.0 370.868713 101.0 392.851196 77.0 412.824707 55.0 427.196991 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348947 PEPMASS=429.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 250.159 Da; putative annotation: N/A; putative formula: C8H24N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348947 SCANS=27408 59.014198 999.0 71.014198 215.0 73.0298 59.0 85.0298 105.0 89.024902 148.0 95.014999 34.0 101.025299 125.0 113.024696 207.0 119.035103 39.0 161.048004 51.0 203.112106 43.0 221.118393 91.0 225.154099 35.0 293.724487 29.0 343.130798 39.0 369.188995 72.0 385.091614 50.0 387.199402 93.0 429.084503 49.0 429.214111 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348948 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_3NEG:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348948 SCANS=27409 71.014198 130.0 72.993401 14.0 75.009201 81.0 83.014198 16.0 85.029999 398.0 87.0093 98.0 89.024803 25.0 94.0383 11.0 95.014397 158.0 99.009399 128.0 101.024803 11.0 103.004303 37.0 110.976501 10.0 111.0093 21.0 113.025101 749.0 115.004402 41.0 117.019997 52.0 121.029999 21.0 122.038101 192.0 123.045898 11.0 129.020203 46.0 134.038406 11.0 136.053802 15.0 137.061707 277.0 150.056793 28.0 151.060196 26.0 157.015198 20.0 159.030594 11.0 173.463806 13.0 175.026001 109.0 181.051895 111.0 194.047806 42.0 195.050903 58.0 313.095306 999.0 357.085205 188.0 357.110504 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348949 PEPMASS=829.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 650.582 Da; putative annotation: N/A; putative formula: C38H70N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348949 SCANS=27410 59.012699 134.0 71.012703 54.0 89.023399 145.0 101.023499 88.0 113.023598 45.0 119.034302 64.0 131.034607 10.0 143.034698 30.0 149.045303 11.0 161.045303 52.0 179.055893 90.0 180.059402 14.0 281.247986 153.0 283.264008 20.0 309.279388 124.0 311.294891 38.0 475.328094 20.0 477.342804 69.0 503.358612 10.0 505.374298 77.0 621.602417 36.0 782.654297 33.0 783.656616 999.0 829.689514 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348950 PEPMASS=911.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 448.0814 Da; putative annotation: N/A; putative formula: C26H24O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:10291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348950 SCANS=27411 50.8727 46.0 56.305401 47.0 56.5173 49.0 59.5285 48.0 61.5439 59.0 70.804199 45.0 76.3834 53.0 91.913498 94.0 100.3097 51.0 143.363602 53.0 151.003601 172.0 172.958893 67.0 173.522003 55.0 178.998596 138.0 197.998901 56.0 203.679993 59.0 244.690094 64.0 256.237305 55.0 261.492706 67.0 271.025391 91.0 300.027588 999.0 300.998596 198.0 301.034607 563.0 302.038696 93.0 371.593811 59.0 435.029205 60.0 436.478699 60.0 463.087494 154.0 464.091095 79.0 467.067291 63.0 546.173279 62.0 622.682678 66.0 641.026672 62.0 757.730774 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348951 PEPMASS=268.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 93.9163 Da; putative annotation: N/A; putative formula: H-2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:4912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348951 SCANS=27412 57.0331 51.0 59.012299 332.0 71.012199 117.0 72.9916 36.0 73.027901 23.0 74.023399 14.0 75.007202 182.0 79.955597 20.0 80.9636 14.0 83.012001 14.0 85.027901 453.0 85.043503 10.0 87.007202 87.0 89.022797 77.0 93.032898 472.0 95.012299 172.0 96.968102 24.0 98.999901 14.0 99.007103 247.0 101.022697 11.0 103.0019 79.0 111.006798 18.0 113.022697 999.0 115.001801 49.0 116.033798 13.0 117.017601 111.0 129.017502 89.0 135.029694 11.0 146.059006 50.0 157.012207 30.0 158.080597 11.0 166.908005 16.0 175.007095 14.0 175.023102 192.0 188.091095 23.0 208.918304 41.0 226.016403 188.0 226.929993 23.0 251.053894 22.0 268.201385 29.0 269.065002 306.0 269.14801 14.0 269.21051 118.0 269.243896 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348952 PEPMASS=282.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 107.0693 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:6150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348952 SCANS=27413 55.017502 10.0 57.0331 52.0 59.012299 331.0 71.012299 113.0 72.9916 31.0 73.028 19.0 74.023201 48.0 75.007202 221.0 78.957497 22.0 80.963699 12.0 83.012299 14.0 85.0158 10.0 85.027901 459.0 87.007103 87.0 89.022797 76.0 95.012199 152.0 99.007103 204.0 103.0019 78.0 107.0485 483.0 111.006897 18.0 113.022697 999.0 115.0019 49.0 117.017502 119.0 118.967201 13.0 124.0056 40.0 126.995003 14.0 129.017502 74.0 157.012299 34.0 170.080307 26.0 175.022995 162.0 200.954803 37.0 201.023605 44.0 234.983093 18.0 265.070099 25.0 282.098389 10.0 282.248993 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348953 PEPMASS=603.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 424.2492 Da; putative annotation: N/A; putative formula: C22H37N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348953 SCANS=27414 55.712898 43.0 59.014099 999.0 71.014099 245.0 73.029701 98.0 85.029999 49.0 89.024597 281.0 95.014297 42.0 101.024803 205.0 113.025002 245.0 119.035896 146.0 123.718903 36.0 143.036301 41.0 159.2621 36.0 161.046097 70.0 179.057907 48.0 194.294403 44.0 233.196106 33.0 286.879211 44.0 305.966888 41.0 393.611206 43.0 543.280823 165.0 561.296509 115.0 603.17157 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348954 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 76.0154 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348954 SCANS=27415 50.5196 55.0 51.910801 55.0 52.993698 69.0 54.434502 60.0 54.944302 56.0 55.017799 109.0 57.033501 193.0 59.012699 999.0 61.987301 283.0 63.961399 55.0 71.012703 206.0 72.338203 56.0 72.991898 107.0 73.028503 114.0 75.007599 132.0 79.606697 64.0 85.028297 593.0 87.007599 150.0 87.980301 64.0 89.023201 179.0 94.905701 57.0 96.9589 302.0 120.362396 59.0 129.018097 184.0 129.134995 62.0 142.997406 83.0 153.703796 66.0 169.615402 61.0 208.241806 63.0 209.065704 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348955 PEPMASS=199.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 64.0692 Da; putative annotation: N/A; putative formula: C6H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348955 SCANS=27416 54.145401 62.0 57.157299 55.0 66.998596 85.0 68.9953 123.0 69.233902 65.0 71.640701 64.0 92.040703 352.0 92.839996 63.0 92.995697 166.0 94.162598 65.0 99.925301 88.0 103.115402 67.0 104.990303 275.0 114.939903 190.0 128.980698 226.0 132.975998 372.0 135.0298 81.0 142.9328 109.0 142.978699 126.0 155.094498 999.0 162.826508 154.0 164.824905 189.0 170.975998 197.0 173.021301 72.0 178.981598 499.0 179.985901 70.0 190.659103 66.0 198.974304 177.0 198.991104 160.0 199.125595 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348956 PEPMASS=740.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 565.3259 Da; putative annotation: N/A; putative formula: C31H51NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348956 SCANS=27417 57.0336 32.0 59.013 137.0 71.0131 131.0 72.992401 35.0 73.028603 26.0 75.008202 76.0 85.028999 336.0 87.008202 35.0 89.024101 42.0 92.083199 48.0 95.013603 102.0 99.008499 84.0 103.003403 51.0 107.050102 247.0 108.053596 12.0 113.024399 676.0 114.028 22.0 115.003601 33.0 117.019302 45.0 129.018997 33.0 133.014496 23.0 151.039993 999.0 152.043503 76.0 165.055695 81.0 175.024597 173.0 191.071304 14.0 279.123688 193.0 293.140015 10.0 411.201813 64.0 455.156006 662.0 456.159302 156.0 554.262573 87.0 555.263672 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348957 PEPMASS=465.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 106.0408 Da; putative annotation: N/A; putative formula: CH7N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348957 SCANS=27418 72.991699 413.0 88.986603 48.0 89.022797 11.0 93.032898 18.0 109.028099 13.0 122.036201 18.0 123.0439 55.0 133.028198 127.0 135.043793 190.0 137.023407 11.0 147.044098 30.0 154.025696 11.0 161.023193 999.0 165.054092 13.0 179.033905 242.0 197.044495 268.0 215.070908 12.0 229.049698 33.0 229.085297 35.0 241.049698 40.0 241.086105 31.0 285.039703 23.0 285.076813 31.0 303.050812 32.0 303.087189 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348958 PEPMASS=337.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 158.0942 Da; putative annotation: N/A; putative formula: C8H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:3828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348958 SCANS=27419 52.556 51.0 59.013302 999.0 71.013397 308.0 72.992798 60.0 78.160599 52.0 85.029198 73.0 89.0243 200.0 94.391098 52.0 101.024498 217.0 113.024597 174.0 119.034897 140.0 152.010101 74.0 153.017593 55.0 161.045502 67.0 161.786606 60.0 227.404694 63.0 277.129089 257.0 298.169189 61.0 324.206696 69.0 337.150604 788.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348959 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348959 SCANS=27420 57.033699 132.0 59.012901 472.0 69.033501 96.0 71.012802 242.0 72.992203 532.0 73.028503 480.0 75.007698 479.0 81.033203 93.0 83.049202 98.0 85.028603 383.0 87.007797 292.0 87.043999 135.0 89.023399 136.0 95.049103 139.0 97.028397 204.0 97.064598 90.0 99.044296 351.0 101.023399 297.0 111.044296 207.0 111.0811 98.0 113.023499 171.0 113.059799 160.0 115.039001 158.0 117.018402 143.0 123.044701 120.0 125.023598 103.0 125.059799 163.0 127.039101 151.0 131.034302 131.0 137.059692 132.0 139.038803 114.0 139.075607 149.0 141.054901 96.0 151.074997 81.0 153.054794 86.0 153.091095 85.0 155.071106 92.0 161.045593 90.0 167.070297 84.0 177.039398 98.0 221.180298 283.0 245.129898 114.0 257.099701 99.0 271.113098 96.0 289.118988 421.0 297.098785 193.0 315.106812 105.0 315.145599 147.0 333.11499 923.0 333.153412 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348960 PEPMASS=411.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 248.1387 Da; putative annotation: N/A; putative formula: C11H16N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_6_HILICneg:scan:12671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348960 SCANS=27421 41.588902 81.0 45.799 77.0 59.014 999.0 73.029503 85.0 85.029602 133.0 87.244202 73.0 89.024696 198.0 91.040199 130.0 101.024498 225.0 103.040398 172.0 119.0354 136.0 126.056297 183.0 163.0625 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348961 PEPMASS=281.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 35.9757 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348961 SCANS=27422 71.013199 29.0 71.013496 44.0 71.013802 42.0 71.014099 26.0 82.028999 22.0 82.029297 44.0 82.029701 67.0 82.029999 63.0 82.030403 39.0 84.045601 23.0 96.9599 27.0 96.960403 24.0 116.069099 30.0 116.069702 105.0 116.070297 354.0 116.0709 680.0 116.071503 999.0 116.072098 916.0 116.072701 570.0 116.073303 251.0 116.073799 70.0 116.074402 24.0 128.033798 33.0 128.034393 65.0 128.035095 97.0 128.035797 89.0 128.036499 55.0 128.037201 24.0 130.0867 25.0 130.087402 34.0 130.088104 28.0 157.133301 22.0 157.134201 35.0 157.135193 33.0 183.111206 22.0 183.112396 46.0 183.113602 70.0 183.1147 69.0 183.115906 43.0 227.100906 46.0 227.102493 79.0 227.104095 97.0 227.105698 72.0 227.1073 41.0 245.109802 41.0 245.111603 88.0 245.113403 139.0 245.115295 141.0 245.117096 92.0 245.118896 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348962 PEPMASS=371.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Avocadyne Acetate (delta mass: 46.0418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_34_55_Pool_Ascentis_neg-Pool:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348962 SCANS=27423 183.011307 542.0 197.027695 23.0 198.030502 39.0 253.084106 18.0 297.243286 110.0 303.189514 19.0 324.175903 30.0 325.181488 999.0 325.242706 70.0 371.015198 53.0 371.259491 75.0 371.281311 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348963 PEPMASS=357.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 178.0451 Da; putative annotation: N/A; putative formula: C2H6N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B5_Hilic_neg:scan:3916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348963 SCANS=27424 61.988701 102.0 69.030899 13.0 71.013901 145.0 73.028297 20.0 73.043297 26.0 75.008797 228.0 83.012299 76.0 85.028297 179.0 87.009201 11.0 89.023804 288.0 96.954597 30.0 97.030296 98.0 99.008102 159.0 101.024498 176.0 113.021797 93.0 115.037598 33.0 117.019897 62.0 119.029701 75.0 119.038101 83.0 121.028198 25.0 124.054497 38.0 127.039398 34.0 129.015396 43.0 141.022705 36.0 153.014893 85.0 161.047897 87.0 166.054596 34.0 168.046402 94.0 179.063705 51.0 219.051498 56.0 237.061203 999.0 257.920807 24.0 257.933197 18.0 261.061188 37.0 272.065094 50.0 274.884796 114.0 276.867706 19.0 276.885101 57.0 320.842194 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348964 PEPMASS=448.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 237.089 Da; putative annotation: N/A; putative formula: C6H15N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348964 SCANS=27425 110.033302 276.0 228.104599 276.0 244.169998 276.0 252.139496 149.0 254.082703 149.0 254.084396 149.0 254.087601 149.0 254.112 149.0 254.123398 149.0 256.108612 149.0 272.1297 276.0 273.125488 276.0 360.157013 276.0 372.109894 276.0 402.113098 276.0 402.123413 276.0 402.131592 276.0 402.149994 276.0 402.158112 276.0 402.168396 425.0 402.201111 276.0 404.120911 276.0 404.133209 276.0 404.139404 425.0 404.143494 425.0 404.1763 425.0 404.178406 425.0 404.188599 276.0 405.155487 276.0 448.041992 276.0 448.074402 276.0 448.083008 276.0 448.100311 574.0 448.106812 276.0 448.128387 574.0 448.134796 999.0 448.139191 701.0 448.147797 701.0 448.156403 574.0 448.1586 574.0 448.1651 574.0 448.173706 701.0 448.178009 574.0 448.186707 574.0 448.193207 276.0 448.19751 425.0 448.201813 276.0 448.206085 276.0 448.210388 276.0 448.225586 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348965 PEPMASS=448.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 219.0283 Da; putative annotation: N/A; putative formula: C9H5N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348965 SCANS=27426 78.957497 479.0 96.967903 338.0 111.018402 42.0 124.0056 58.0 138.978302 33.0 150.978104 31.0 166.016403 11.0 186.863495 14.0 192.9888 21.0 210.999207 101.0 280.020294 45.0 323.026489 999.0 324.0289 19.0 448.104095 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348966 PEPMASS=507.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 232.2062 Da; putative annotation: N/A; putative formula: C14H24N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m31:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348966 SCANS=27427 59.008701 100.0 68.989799 60.0 69.617203 178.0 71.008499 98.0 72.988197 77.0 78.954803 999.0 79.953102 169.0 80.961502 105.0 89.021896 171.0 94.993401 82.0 96.959297 541.0 96.968697 555.0 99.007797 107.0 109.064796 80.0 112.985199 141.0 118.940804 87.0 123.080299 102.0 124.006699 41.0 135.029907 92.0 140.011398 46.0 142.997696 242.0 152.995193 309.0 154.998001 44.0 171.005402 36.0 173.008499 76.0 175.112595 38.0 177.128006 37.0 189.127808 33.0 221.002502 34.0 221.117798 101.0 223.170593 33.0 233.002502 39.0 236.996597 41.0 257.002808 75.0 274.993713 41.0 279.232391 333.0 280.235992 41.0 281.0224 33.0 281.249298 167.0 283.264008 189.0 291.196289 68.0 296.617493 144.0 311.295197 37.0 333.206604 46.0 477.213593 758.0 478.219208 195.0 479.224396 44.0 505.331207 122.0 507.209106 143.0 507.280792 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348967 PEPMASS=639.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 288.0665 Da; putative annotation: N/A; putative formula: C14H13N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_RG11_01_3014:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348967 SCANS=27428 149.023407 17.0 213.053406 121.0 215.034103 78.0 217.046005 12.0 217.064301 14.0 227.035294 85.0 228.046707 23.0 255.028595 146.0 257.042786 16.0 272.030792 12.0 273.035889 30.0 287.058197 136.0 288.062592 40.0 289.07251 129.0 319.080505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348968 PEPMASS=735.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Acetyl-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)hexopyranose (delta mass: 368.1027 Da; putative annotation: N/A; putative formula: C17H21O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_BG5_01_3283:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348968 SCANS=27429 96.164299 11.0 113.025101 35.0 117.033501 21.0 119.049202 55.0 145.029007 999.0 159.044098 12.0 161.051895 16.0 163.038895 136.0 185.060394 33.0 187.039001 142.0 201.056198 43.0 205.049301 15.0 217.040802 15.0 229.051605 317.0 259.070801 19.0 265.069305 12.0 271.070099 14.0 289.073792 64.0 307.083496 53.0 349.088501 35.0 353.79541 14.0 367.102997 190.0 368.102112 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348969 PEPMASS=227.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 48.0092 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Pre:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348969 SCANS=27430 59.0131 277.0 60.016499 68.0 61.0173 30.0 71.013199 152.0 72.016602 74.0 72.9925 24.0 73.017601 10.0 78.958504 126.0 85.029099 30.0 87.008202 36.0 88.011703 15.0 88.987503 40.0 89.024002 341.0 90.027298 132.0 91.028198 67.0 91.914299 13.0 92.927597 20.0 96.969299 999.0 101.024101 106.0 102.027496 57.0 103.003403 14.0 103.028397 19.0 113.0242 93.0 114.027496 69.0 115.028503 12.0 118.022697 12.0 119.034599 80.0 120.038002 49.0 121.039101 23.0 131.034897 24.0 131.045898 57.0 161.045395 26.0 162.048798 60.0 164.927002 23.0 179.055801 124.0 180.059296 332.0 181.060196 140.0 181.071396 73.0 193.035095 74.0 226.065201 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348970 PEPMASS=481.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Purpactin A (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:3800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348970 SCANS=27431 50.570801 11.0 59.012402 273.0 75.686203 16.0 77.597603 14.0 104.3069 15.0 107.048798 18.0 126.999802 98.0 135.044006 999.0 150.359299 15.0 172.542206 17.0 185.190094 16.0 191.107697 52.0 203.032104 51.0 216.6418 19.0 260.99649 18.0 276.908112 45.0 294.127899 23.0 309.149902 296.0 321.112488 23.0 323.128387 24.0 344.896606 38.0 353.140106 36.0 413.161194 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348971 PEPMASS=717.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 538.2043 Da; putative annotation: N/A; putative formula: C39H26N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12b:scan:6589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348971 SCANS=27432 58.0042 11.0 59.012199 999.0 71.012199 359.0 72.991402 18.0 73.027802 229.0 83.012398 90.0 85.027802 35.0 87.007004 20.0 88.986603 14.0 89.022697 101.0 95.012199 11.0 96.958702 21.0 97.027901 12.0 101.022797 380.0 101.029503 17.0 113.022903 136.0 116.316498 10.0 119.033302 44.0 119.5355 10.0 125.022598 21.0 131.033798 49.0 141.015305 30.0 143.033401 44.0 147.782593 10.0 149.0439 28.0 155.033096 15.0 156.950394 12.0 160.943298 10.0 161.044205 74.0 189.016296 10.0 363.07251 17.0 534.225525 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348972 PEPMASS=343.661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.6049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348972 SCANS=27433 40.9991 27.0 43.016602 40.0 44.017799 13.0 44.998501 54.0 55.0228 13.0 58.002899 13.0 59.0112 301.0 60.018398 13.0 61.015499 13.0 69.035202 13.0 70.797798 40.0 71.010803 533.0 72.016296 13.0 73.027603 999.0 74.035004 13.0 75.034798 13.0 79.027199 27.0 81.032402 54.0 83.0103 213.0 85.027603 40.0 87.008698 54.0 89.0233 647.0 90.026001 13.0 90.2808 13.0 91.0261 40.0 95.008102 54.0 97.028297 376.0 98.033203 13.0 99.044601 27.0 101.022202 689.0 101.968002 13.0 103.026604 27.0 112.675903 13.0 113.023697 236.0 115.0392 91.0 117.048103 13.0 119.031502 171.0 121.043999 13.0 122.514198 13.0 125.025101 40.0 131.033997 54.0 133.034805 13.0 143.032501 54.0 145.0345 13.0 149.047699 27.0 155.031097 12.0 161.0466 81.0 179.057205 40.0 221.069 54.0 283.277588 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348973 PEPMASS=347.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 118.387 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348973 SCANS=27434 78.957497 999.0 96.967903 426.0 135.029404 157.0 138.977997 23.0 150.9785 55.0 192.988998 25.0 210.999405 85.0 347.037506 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348974 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-LYXOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348974 SCANS=27435 52.224098 79.0 57.264198 84.0 59.012001 86.0 59.013199 999.0 64.805702 81.0 65.4132 106.0 69.529099 79.0 71.013298 476.0 73.550697 90.0 75.008301 581.0 75.871498 88.0 78.958603 108.0 80.964699 170.0 81.702698 90.0 84.370796 89.0 85.029099 125.0 87.0084 155.0 89.024101 914.0 91.914299 85.0 95.628403 100.0 96.960403 110.0 96.969498 113.0 99.008202 92.0 101.0242 80.0 106.631798 87.0 109.029404 100.0 109.5 100.0 111.345596 91.0 112.992798 91.0 113.024399 114.0 117.959297 100.0 125.0242 700.0 129.019196 314.0 136.469604 94.0 140.951294 141.0 145.0159 99.0 149.045197 93.0 149.180405 101.0 151.060806 108.0 151.376999 108.0 152.895004 313.0 153.019302 171.0 159.030304 93.0 163.695099 92.0 164.741806 96.0 169.238205 85.0 171.592804 97.0 177.750793 91.0 184.676498 95.0 195.051102 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348975 PEPMASS=363.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 184.0373 Da; putative annotation: N/A; putative formula: C8H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348975 SCANS=27436 58.982498 31.0 59.012501 746.0 69.661697 49.0 69.665901 132.0 71.012497 473.0 73.027901 48.0 83.012604 36.0 85.028099 155.0 85.064598 27.0 87.007301 45.0 89.023102 371.0 95.048798 50.0 96.779999 40.0 101.023102 258.0 113.022903 131.0 113.059097 155.0 116.502197 28.0 119.033501 136.0 125.058998 32.0 139.038498 52.0 143.033905 66.0 155.070206 73.0 161.044403 148.0 179.054398 84.0 182.875595 34.0 227.997803 30.0 317.123901 999.0 319.104614 65.0 319.139801 128.0 363.092407 546.0 363.130707 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348976 PEPMASS=752.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 577.3627 Da; putative annotation: N/A; putative formula: C33H47N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348976 SCANS=27437 57.0336 37.0 59.013 179.0 71.0131 145.0 72.992401 44.0 73.028702 27.0 75.008003 205.0 85.028999 364.0 87.008301 66.0 87.044701 10.0 89.024002 58.0 92.079201 14.0 92.085403 34.0 95.013496 91.0 96.959801 82.0 99.008499 162.0 103.003403 60.0 112.985497 22.0 113.024399 724.0 114.027603 32.0 115.003502 41.0 117.019302 73.0 122.037201 133.0 129.019302 54.0 135.045105 156.0 139.003296 10.0 157.014496 12.0 175.024704 164.0 247.169998 113.0 290.152405 98.0 291.160004 406.0 292.163391 46.0 305.174805 23.0 367.158691 78.0 405.191986 27.0 467.1922 999.0 468.194611 252.0 481.207214 43.0 482.211212 19.0 566.296997 125.0 567.300903 33.0 610.286926 33.0 752.391418 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348977 PEPMASS=179.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 4.0305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348977 SCANS=27438 39.021801 27.0 59.009998 212.0 60.2668 27.0 63.017399 31.0 65.996002 27.0 68.820602 31.0 69.031799 999.0 70.192596 27.0 70.474297 27.0 71.011002 156.0 83.009399 27.0 85.030602 31.0 85.933701 27.0 86.778702 27.0 87.042 668.0 87.777802 27.0 88.615898 27.0 90.969101 27.0 92.017601 27.0 92.955597 27.0 96.961197 27.0 97.992203 31.0 101.006104 27.0 108.013603 27.0 111.991798 27.0 113.021896 156.0 119.012901 27.0 131.035706 62.0 134.737503 27.0 135.042694 62.0 151.000198 27.0 157.015305 125.0 160.972397 27.0 178.802597 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348978 PEPMASS=309.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.0483 Da; putative annotation: N/A; putative formula: C8H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_6:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348978 SCANS=27439 57.0336 129.0 59.012901 834.0 69.033897 138.0 71.012703 534.0 73.028503 194.0 75.007698 79.0 78.958099 132.0 80.964203 154.0 81.033699 133.0 83.013 209.0 83.048897 83.0 85.028503 463.0 87.007797 185.0 89.023499 505.0 91.745399 69.0 97.028397 191.0 99.044403 139.0 101.023399 430.0 109.028297 96.0 110.023201 77.0 111.007698 121.0 111.044098 119.0 112.039299 149.0 113.023697 249.0 113.652603 73.0 123.044098 128.0 124.039001 86.0 125.0233 169.0 125.060303 145.0 127.038902 158.0 131.033905 130.0 136.039795 248.0 138.055099 97.0 139.039505 73.0 141.457397 77.0 150.055099 79.0 163.060699 89.0 177.076508 99.0 178.085297 88.0 188.073395 76.0 221.129303 105.0 225.609802 152.0 247.108795 202.0 258.408112 78.0 265.119904 446.0 280.95929 79.0 290.135406 93.0 296.708191 79.0 309.067291 122.0 309.107086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348979 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 58.0049 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084495:GNPS00006_E4_n:scan:25 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348979 SCANS=27440 75.007301 52.0 144.044403 123.0 145.0522 250.0 146.023804 30.0 148.039597 35.0 158.950104 452.0 158.960602 36.0 159.031799 27.0 160.039505 59.0 160.075806 10.0 161.047104 162.0 161.052902 10.0 162.050903 12.0 176.970901 55.0 188.034897 38.0 189.042404 999.0 190.045593 49.0 204.066101 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348980 PEPMASS=348.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 119.4258 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-S5-0803-NEG:scan:3958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348980 SCANS=27441 78.959602 440.0 78.970596 63.0 96.969902 369.0 135.031204 319.0 136.033005 373.0 138.976898 101.0 150.979202 87.0 151.987503 93.0 210.998093 154.0 348.043488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348981 PEPMASS=323.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 174.9365 Da; putative annotation: N/A; putative formula: H2NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348981 SCANS=27442 58.0051 25.0 59.012798 956.0 60.016201 28.0 61.987301 39.0 71.012802 587.0 73.028397 46.0 85.028603 62.0 87.007599 42.0 89.023399 999.0 90.026802 30.0 99.924698 45.0 100.932503 36.0 101.023399 563.0 102.026497 24.0 111.031303 45.0 113.023499 288.0 115.039001 40.0 115.919601 85.0 116.928001 28.0 119.024902 29.0 119.034103 498.0 120.037598 25.0 131.033997 54.0 143.034897 40.0 146.059601 28.0 149.044693 22.0 161.045105 31.0 164.071701 77.0 169.0737 67.0 174.955093 29.0 176.034302 25.0 179.056107 24.0 180.065903 73.0 202.086594 30.0 208.097 82.0 209.950195 32.0 221.829895 33.0 222.076996 26.0 238.072693 45.0 244.094604 25.0 259.965912 55.0 261.979797 49.0 277.977112 37.0 280.118805 33.0 305.969696 49.0 323.134888 614.0 323.98349 115.0 324.021912 27.0 324.104309 277.0 324.141815 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348982 PEPMASS=281.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 111.9772 Da; putative annotation: N/A; putative formula: C8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348982 SCANS=27443 52.598202 15.0 55.1427 16.0 57.081902 15.0 60.421902 14.0 65.002998 16.0 67.163696 14.0 76.593803 17.0 76.698196 14.0 83.510597 15.0 86.841301 17.0 86.940903 15.0 91.018898 762.0 91.022102 37.0 93.0345 999.0 97.616302 17.0 104.771896 15.0 128.936493 15.0 135.008804 184.0 141.071304 25.0 143.050293 22.0 153.019104 68.0 169.065704 105.0 191.991302 18.0 211.9646 21.0 211.976593 19.0 213.055695 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348983 PEPMASS=332.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 162.0502 Da; putative annotation: N/A; putative formula: C2H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_2:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348983 SCANS=27444 51.085701 10.0 55.993401 11.0 58.946301 14.0 61.987099 19.0 64.305702 11.0 68.994499 74.0 70.028603 115.0 72.43 10.0 78.037903 10.0 82.028503 41.0 82.0457 12.0 84.007896 24.0 101.676102 11.0 104.030296 11.0 112.984398 247.0 114.018501 180.0 125.0392 762.0 125.044701 20.0 126.014297 10.0 126.018501 369.0 126.035599 999.0 126.041298 22.0 126.043602 20.0 126.061302 13.0 140.034195 18.0 143.050003 49.0 144.029007 210.0 144.046097 74.0 144.926804 11.0 145.030304 42.0 151.0186 27.0 152.015198 19.0 169.029404 110.0 170.025696 164.0 172.7789 11.0 179.361404 11.0 184.666901 10.0 187.039993 98.0 188.036301 128.0 216.382004 15.0 230.645401 11.0 249.699005 13.0 251.820694 12.0 270.421112 11.0 296.056488 79.0 297.053314 101.0 302.716888 14.0 314.06781 79.0 315.064514 100.0 332.078186 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348984 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 122.0941 Da; putative annotation: N/A; putative formula: C6H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:2215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348984 SCANS=27445 57.0336 52.0 59.012699 64.0 73.028603 42.0 92.994904 54.0 95.049202 202.0 99.007797 634.0 117.0186 58.0 123.044296 47.0 151.039307 53.0 161.060501 47.0 173.117599 595.0 174.120895 74.0 185.096802 46.0 187.0755 58.0 187.112396 143.0 189.092102 43.0 189.127396 46.0 201.091705 45.0 203.071198 45.0 203.107605 77.0 203.1436 112.0 205.123398 58.0 213.128098 71.0 213.149994 55.0 215.107498 62.0 229.086395 170.0 229.123199 209.0 229.160095 84.0 231.067093 105.0 231.102707 300.0 231.139008 999.0 231.176498 54.0 232.038406 60.0 232.0746 45.0 232.141602 132.0 232.984207 57.0 245.118896 41.0 254.986206 261.0 257.082397 40.0 257.118286 52.0 257.155914 43.0 258.0177 47.0 258.053802 42.0 258.089691 144.0 259.089996 45.0 273.040985 98.0 273.077515 150.0 273.113495 408.0 273.149506 584.0 273.184601 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348985 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 48.0212 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:6006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348985 SCANS=27446 148.750595 24.0 166.062302 15.0 173.530304 35.0 173.550507 69.0 179.070496 18.0 181.0858 52.0 306.731812 10.0 343.042389 12.0 343.061798 11.0 343.139008 999.0 344.142212 68.0 357.156097 51.0 360.049988 21.0 361.055511 19.0 361.166199 15.0 475.195892 117.0 476.200897 25.0 477.233002 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348986 PEPMASS=209.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 58.0415 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348986 SCANS=27447 57.033401 94.0 59.012699 216.0 69.4067 53.0 72.917297 64.0 92.995102 92.0 93.033401 636.0 95.0494 69.0 96.527603 78.0 97.028198 139.0 109.028 130.0 111.664597 58.0 119.049103 83.0 121.028603 728.0 121.065102 139.0 121.100998 103.0 122.036697 60.0 123.043999 121.0 123.080101 147.0 135.079803 54.0 136.051804 104.0 137.023407 233.0 137.059998 101.0 137.095993 112.0 139.075699 95.0 147.079895 170.0 150.031296 160.0 151.039307 104.0 165.019104 483.0 165.055405 402.0 165.091095 929.0 165.126999 80.0 191.069595 82.0 209.009399 325.0 209.044693 258.0 209.081802 999.0 209.117706 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348987 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE40 (delta mass: 94.0781 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348987 SCANS=27448 57.0336 23.0 59.012901 248.0 61.546001 19.0 69.033798 23.0 71.013 80.0 85.0289 18.0 89.023697 36.0 95.0495 40.0 109.065804 29.0 111.081299 54.0 121.065903 25.0 123.081001 30.0 125.097 55.0 132.688202 18.0 137.097 211.0 147.081406 29.0 149.097107 263.0 155.107697 54.0 155.662994 16.0 161.108505 21.0 165.091705 27.0 167.107498 254.0 173.096603 37.0 179.108093 34.0 183.102707 44.0 185.118103 59.0 191.107498 60.0 225.007294 22.0 245.139206 999.0 245.176498 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348988 PEPMASS=577.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 402.3535 Da; putative annotation: N/A; putative formula: C26H47N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_2_NEG_C18:scan:12204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348988 SCANS=27449 53.389999 36.0 57.034302 97.0 59.013599 350.0 71.014 95.0 75.008499 314.0 85.029198 498.0 86.0326 67.0 87.008598 123.0 89.0243 81.0 95.013496 118.0 99.0084 257.0 103.003601 89.0 105.135498 44.0 113.0242 999.0 114.027702 163.0 115.003998 80.0 117.018997 129.0 129.019302 63.0 135.044907 465.0 136.048492 158.0 167.701508 43.0 175.024704 167.0 176.027893 69.0 176.246094 41.0 178.287292 111.0 211.299896 44.0 253.304092 44.0 279.23291 39.0 387.324402 153.0 402.347687 222.0 406.381714 48.0 498.47879 46.0 542.471008 72.0 560.478271 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348989 PEPMASS=143.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 9.9843 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B5:scan:74 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348989 SCANS=27450 55.018299 12.0 57.033901 57.0 59.013199 999.0 60.016602 21.0 60.9865 33.0 69.034103 49.0 71.013298 145.0 71.049698 127.0 72.992599 20.0 73.028999 31.0 75.0084 21.0 81.034103 26.0 83.013603 15.0 83.049896 27.0 85.029198 143.0 87.0084 80.0 87.044899 47.0 95.050003 14.0 96.992996 14.0 97.029297 53.0 97.065697 87.0 99.044998 484.0 99.081299 73.0 101.001999 22.0 101.0242 44.0 113.024803 16.0 115.040199 62.0 125.024597 30.0 125.060799 88.0 143.035095 162.0 143.071304 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348990 PEPMASS=501.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ROSMARINIC ACID (delta mass: 142.0269 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348990 SCANS=27451 99.0075 30.0 133.028107 27.0 135.0439 191.0 159.029007 161.0 161.023407 999.0 179.034103 247.0 219.028702 18.0 251.056305 25.0 339.072205 141.0 501.102295 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348991 PEPMASS=257.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 78.0479 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348991 SCANS=27452 52.492599 13.0 55.018299 18.0 56.863201 12.0 59.0103 26.0 59.013302 531.0 66.541702 15.0 71.009804 26.0 71.013397 297.0 71.684097 14.0 73.028999 30.0 77.002998 14.0 83.013199 26.0 85.029198 82.0 89.0242 352.0 91.891502 16.0 101.0243 311.0 105.029198 13.0 113.024597 107.0 117.647202 13.0 119.034897 190.0 138.888901 13.0 143.034897 45.0 161.045593 46.0 179.055405 82.0 237.0979 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348992 PEPMASS=703.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 524.2828 Da; putative annotation: N/A; putative formula: C37H36N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348992 SCANS=27453 52.9333 25.0 59.012901 835.0 71.0131 393.0 71.479301 30.0 71.482597 41.0 72.9925 40.0 73.028999 52.0 77.8759 25.0 83.013298 33.0 85.028999 102.0 87.008301 28.0 89.024002 427.0 99.008202 32.0 101.024101 374.0 112.951202 26.0 113.0242 225.0 119.034897 182.0 121.903702 31.0 125.024696 46.0 133.211395 27.0 143.035095 96.0 161.045593 57.0 179.055603 159.0 221.067596 46.0 238.252396 30.0 319.213013 69.0 463.256012 35.0 481.266113 285.0 544.648621 41.0 643.317688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348993 PEPMASS=367.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 188.1939 Da; putative annotation: N/A; putative formula: C15H24O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348993 SCANS=27454 55.0182 77.0 57.033798 39.0 58.005299 11.0 59.010101 20.0 59.0131 525.0 71.013298 346.0 72.992599 31.0 73.0289 196.0 83.013397 112.0 85.029099 215.0 86.000397 16.0 87.008301 26.0 89.024002 79.0 95.013702 17.0 99.008598 66.0 101.0243 695.0 101.029602 11.0 109.594498 11.0 113.024399 137.0 119.034897 24.0 135.382706 10.0 143.035095 18.0 159.029907 23.0 161.045502 96.0 222.646393 11.0 227.201904 11.0 347.243988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348994 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 74.0572 Da; putative annotation: N/A; putative formula: CH6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_505:scan:7810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348994 SCANS=27455 50.608101 36.0 66.526604 44.0 67.018501 82.0 67.7519 46.0 79.9571 999.0 85.617302 43.0 86.9245 46.0 91.055199 167.0 91.911499 53.0 93.034302 96.0 93.5541 46.0 96.959999 63.0 109.215897 56.0 112.059799 44.0 116.581802 40.0 117.0345 144.0 119.050301 847.0 121.029602 541.0 126.592598 54.0 133.066101 89.0 135.044998 165.0 136.016098 60.0 145.028793 44.0 161.025299 50.0 163.040207 407.0 177.055496 70.0 183.012207 326.0 220.152496 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348995 PEPMASS=386.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 211.0844 Da; putative annotation: N/A; putative formula: C10H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4386 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348995 SCANS=27456 57.0331 58.0 59.012501 349.0 71.012497 116.0 72.991699 63.0 75.007401 93.0 80.049103 999.0 85.028 470.0 87.007202 64.0 89.023003 97.0 91.804497 50.0 95.012299 147.0 96.699303 52.0 99.007202 148.0 103.002403 69.0 113.023102 536.0 124.039101 181.0 166.086395 698.0 175.023102 57.0 177.6427 60.0 198.252396 55.0 210.077194 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348996 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 100.0158 Da; putative annotation: N/A; putative formula: C4H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348996 SCANS=27457 59.012402 88.0 59.253799 91.0 70.887001 85.0 71.012604 142.0 72.992104 96.0 75.007401 999.0 78.957901 123.0 79.9561 167.0 80.963699 362.0 85.028099 129.0 87.007698 109.0 96.058197 99.0 96.958397 116.0 99.007301 118.0 113.022697 159.0 140.672501 104.0 147.986496 124.0 265.054199 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348997 PEPMASS=935.595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 756.5389 Da; putative annotation: N/A; putative formula: C42H76O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:4101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348997 SCANS=27458 55.018398 11.0 59.013302 314.0 71.013199 245.0 72.9925 16.0 73.0289 36.0 75.008499 14.0 83.013702 38.0 85.029099 69.0 87.008499 40.0 89.024399 230.0 95.013603 24.0 97.029503 16.0 99.008499 22.0 100.960899 13.0 101.024597 223.0 111.044701 25.0 113.024803 204.0 119.035202 97.0 124.016098 20.0 125.024498 98.0 131.035294 14.0 143.0354 80.0 161.046707 53.0 179.056 42.0 235.081497 48.0 239.203201 999.0 247.080994 20.0 253.094498 38.0 253.220001 22.0 255.236099 25.0 269.250488 899.0 379.122192 68.0 397.131989 259.0 415.146393 80.0 619.335388 36.0 637.344421 22.0 667.398682 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348998 PEPMASS=639.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.2005 Da; putative annotation: N/A; putative formula: C20H28N8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348998 SCANS=27459 53.369999 83.0 59.012299 154.0 63.935902 79.0 65.154602 68.0 67.280296 86.0 71.012398 250.0 79.553497 80.0 89.023003 203.0 101.023003 180.0 113.023102 176.0 128.061996 80.0 129.641006 90.0 131.070297 999.0 135.494293 108.0 161.080902 93.0 163.404495 85.0 179.055893 109.0 219.1745 80.0 260.633087 83.0 284.587189 110.0 363.153412 117.0 395.4935 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017348999 PEPMASS=517.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 176.0688 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep1:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017348999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017348999 SCANS=27460 59.013802 180.0 61.755402 36.0 71.013802 262.0 72.993103 40.0 73.029503 106.0 74.589302 37.0 75.008797 37.0 78.959 179.0 83.013802 53.0 85.029404 142.0 87.008797 60.0 88.988098 73.0 89.024399 340.0 95.013802 38.0 96.960098 319.0 96.969597 79.0 97.029503 42.0 99.008904 51.0 101.024399 311.0 110.9758 119.0 113.024498 346.0 115.0401 42.0 116.928596 66.0 119.035004 170.0 125.024498 48.0 127.0401 42.0 129.019302 39.0 131.034897 51.0 143.035004 73.0 145.050705 40.0 149.045807 52.0 161.045502 136.0 163.061096 52.0 177.076904 54.0 179.056305 78.0 193.071701 142.0 201.070908 381.0 202.074005 51.0 202.078796 999.0 203.082108 92.0 203.087097 146.0 228.574707 88.0 230.103394 45.0 309.119385 50.0 337.113312 37.0 339.1297 48.0 355.124603 193.0 471.171906 275.0 517.137329 58.0 517.179016 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349000 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 92.1201 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_502:scan:6310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349000 SCANS=27461 65.0028 15.0 65.0392 150.0 67.018402 61.0 81.034401 29.0 83.050003 37.0 91.018799 630.0 109.029503 999.0 135.008896 175.0 153.019501 101.0 159.045303 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349001 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 280.1675 Da; putative annotation: N/A; putative formula: C16H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24b:scan:6810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349001 SCANS=27462 59.012199 999.0 71.012199 189.0 73.027901 73.0 83.012199 28.0 85.027901 47.0 87.007202 12.0 87.043602 18.0 89.022797 58.0 92.190399 11.0 95.012604 12.0 99.007103 24.0 101.022797 161.0 113.022903 108.0 119.033401 23.0 134.036301 10.0 143.034103 11.0 160.015701 13.0 161.044205 54.0 175.038895 45.0 193.049805 19.0 399.239899 34.0 417.24939 54.0 459.151611 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349002 PEPMASS=309.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-4-(2-methylpropoxy)benzoic acid (delta mass: 86.0777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:5163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349002 SCANS=27463 44.9995 20.0 67.019798 27.0 106.043999 51.0 115.075897 17.0 122.038803 51.0 123.042999 87.0 136.055206 28.0 136.087601 29.0 136.093399 63.0 151.0811 140.0 151.1147 149.0 161.101196 547.0 162.107803 220.0 165.059097 48.0 166.030594 97.0 167.111496 42.0 179.073898 90.0 179.110901 999.0 180.082596 350.0 183.141205 84.0 190.098694 84.0 193.091995 70.0 195.098907 53.0 208.113602 59.0 209.1521 65.0 217.161804 36.0 219.143799 36.0 219.176804 217.0 223.0979 150.0 237.162003 25.0 247.174805 78.0 265.182587 40.0 265.194092 26.0 281.185303 42.0 309.168213 132.0 309.180115 126.0 309.283112 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349003 PEPMASS=383.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349003 SCANS=27464 55.018902 44.0 59.013901 478.0 63.902802 28.0 71.013901 284.0 72.993401 30.0 73.029602 42.0 83.013702 48.0 85.029602 125.0 87.008904 114.0 89.024696 139.0 94.980797 46.0 101.024597 256.0 113.024597 158.0 114.056396 34.0 119.035004 96.0 123.277298 34.0 137.594406 29.0 143.035004 36.0 154.171204 35.0 161.045807 177.0 179.050995 72.0 198.357803 29.0 251.081604 49.0 263.041901 34.0 278.71579 39.0 304.834808 33.0 309.540314 34.0 323.053711 999.0 358.676697 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349004 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RHAMNOSE (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349004 SCANS=27465 57.0331 68.0 57.462002 21.0 59.009499 34.0 59.012501 999.0 71.048798 44.0 72.9916 62.0 73.027901 23.0 79.841301 22.0 83.048798 33.0 85.028 238.0 87.007698 22.0 95.0485 51.0 97.028 22.0 99.0438 26.0 105.102203 23.0 108.987396 22.0 109.0644 28.0 111.044098 31.0 115.038696 25.0 118.894203 22.0 123.080399 34.0 125.059502 32.0 125.0961 108.0 127.0392 54.0 136.335007 22.0 138.067703 78.0 140.896194 22.0 141.091202 39.0 141.893707 44.0 144.990494 47.0 145.049698 53.0 145.085999 39.0 151.075607 131.0 151.111893 55.0 153.054993 61.0 153.091095 155.0 154.949799 21.0 166.224106 21.0 169.086197 321.0 169.122894 72.0 181.0495 27.0 184.879196 22.0 192.989807 23.0 195.101501 25.0 196.642395 21.0 212.957108 47.0 213.0186 22.0 213.076797 218.0 213.112701 414.0 213.147705 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349005 PEPMASS=255.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Methylgallic acid (delta mass: 72.0579 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_02-03:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349005 SCANS=27466 57.033901 133.0 59.013199 186.0 71.049698 97.0 72.992699 135.0 73.028999 190.0 83.049797 98.0 85.029198 172.0 87.008598 274.0 89.099098 82.0 94.946297 73.0 95.050301 73.0 97.029297 103.0 99.045197 85.0 101.0242 77.0 107.0504 82.0 108.045197 85.0 109.066002 144.0 110.037498 77.0 111.045197 87.0 115.040497 88.0 123.045403 112.0 123.081596 143.0 124.040398 233.0 126.056099 105.0 137.060898 131.0 137.096802 79.0 138.056107 97.0 139.076599 91.0 149.097397 204.0 151.076706 215.0 151.113205 172.0 151.192093 83.0 153.055695 109.0 166.050293 74.0 167.071396 999.0 167.107697 78.0 168.066895 98.0 168.0746 130.0 169.087006 118.0 193.086899 106.0 193.916702 85.0 195.066101 105.0 195.150497 274.0 210.059906 122.0 210.949707 249.0 211.061798 181.0 211.098404 124.0 213.077499 86.0 255.087708 664.0 255.123901 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349006 PEPMASS=933.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 299.991 Da; putative annotation: N/A; putative formula: C7H12N2O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349006 SCANS=27467 103.672798 26.0 173.536697 121.0 203.033798 25.0 229.014008 31.0 231.029205 69.0 245.008408 41.0 249.039902 123.0 257.008698 26.0 273.00351 91.0 274.010315 56.0 275.019287 145.0 287.019012 28.0 288.027405 43.0 297.002289 24.0 298.010986 28.0 298.980804 56.0 299.016998 27.0 299.989899 63.0 300.998413 635.0 302.002686 62.0 315.014313 36.0 327.014099 49.0 353.030609 23.0 379.007202 35.0 381.023804 35.0 393.023285 30.0 405.0271 24.0 407.002502 26.0 420.01181 24.0 421.019104 27.0 425.015015 237.0 427.030609 24.0 438.018585 27.0 441.045807 42.0 443.035187 26.0 449.0159 63.0 450.994995 70.0 467.025513 108.0 489.046295 34.0 493.004791 127.0 507.057312 23.0 569.055115 72.0 587.068176 34.0 613.049683 38.0 631.057129 388.0 632.059326 47.0 871.076416 28.0 915.055786 62.0 916.052429 29.0 933.062927 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349007 PEPMASS=750.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 589.3979 Da; putative annotation: N/A; putative formula: C34H55NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349007 SCANS=27468 71.0121 708.0 72.991699 46.0 73.027802 150.0 80.186203 13.0 83.012199 63.0 85.027702 282.0 87.007103 63.0 87.043503 21.0 89.022697 999.0 95.012604 55.0 97.028099 15.0 99.007401 21.0 101.022697 891.0 103.038498 87.0 105.153503 12.0 111.218498 12.0 113.022797 481.0 115.038902 46.0 119.033302 340.0 125.023102 31.0 127.039101 19.0 131.025299 14.0 131.033493 86.0 143.033707 156.0 145.049606 34.0 161.044601 104.0 163.059906 137.0 165.354996 14.0 179.054901 80.0 181.268707 13.0 205.071106 103.0 247.082397 30.0 279.621185 15.0 319.290192 16.0 490.749786 15.0 529.196411 13.0 544.542297 14.0 558.380371 57.0 704.438171 702.0 736.043701 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349008 PEPMASS=399.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 86.0376 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_3NEG:scan:3844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349008 SCANS=27469 50.327999 14.0 56.5527 16.0 67.613701 14.0 71.013901 50.0 75.009003 23.0 85.029999 192.0 91.820297 14.0 95.014198 62.0 99.009399 73.0 99.153999 14.0 103.004402 19.0 113.025101 274.0 123.1409 14.0 126.610397 14.0 129.020294 23.0 129.056396 35.0 145.057404 15.0 145.062897 172.0 149.025604 107.0 163.041 34.0 164.049194 232.0 165.628601 15.0 173.473297 45.0 175.025696 49.0 179.072495 64.0 193.015594 61.0 208.028595 24.0 208.039398 494.0 213.569305 14.0 219.847107 178.0 220.633102 15.0 223.063004 999.0 263.105988 128.0 308.987091 14.0 331.095306 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349009 PEPMASS=719.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349009 SCANS=27470 50.421501 12.0 59.012299 31.0 62.074501 10.0 71.012299 22.0 81.7267 12.0 85.028 23.0 89.022903 29.0 100.620499 11.0 101.023102 20.0 113.023201 109.0 134.035995 45.0 149.059494 21.0 160.015701 134.0 161.0233 46.0 167.070404 31.0 174.955795 21.0 175.039001 999.0 193.049606 139.0 197.045303 11.0 221.041397 13.0 242.941696 14.0 272.846497 12.0 341.493195 15.0 351.105194 21.0 359.077393 14.0 587.147705 13.0 651.227417 75.0 673.211487 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349010 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NL3680000 - 40.0 eV (delta mass: 17.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349010 SCANS=27471 74.112297 14.0 113.112701 10.0 116.063698 419.0 116.985199 15.0 130.1082 14.0 142.011505 180.0 159.082108 999.0 160.162003 56.0 173.045395 14.0 186.065094 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349011 PEPMASS=251.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349011 SCANS=27472 57.033001 22.0 59.012501 80.0 69.032898 22.0 70.333298 23.0 71.012299 68.0 73.027901 38.0 78.917503 94.0 78.957603 73.0 79.955803 38.0 80.915298 76.0 80.963699 107.0 85.028 92.0 87.007301 999.0 89.023102 47.0 92.926697 114.0 94.923599 24.0 96.9589 77.0 96.968201 42.0 97.028099 51.0 101.023102 81.0 103.002296 33.0 110.974403 32.0 111.0075 67.0 113.022903 39.0 118.940697 33.0 125.023102 24.0 126.903801 427.0 127.0392 24.0 129.018204 207.0 131.033707 28.0 143.033905 45.0 163.005493 26.0 163.039398 34.0 170.954102 41.0 171.006393 42.0 176.898605 22.0 182.907806 27.0 191.055603 37.0 201.040207 31.0 206.997101 63.0 207.0298 40.0 214.970795 92.0 219.050705 59.0 250.739105 356.0 250.782104 40.0 250.884796 131.0 250.948303 29.0 250.988907 41.0 251.022003 98.0 251.077393 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349012 PEPMASS=181.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Xylose - 40.0 eV (delta mass: 32.0241 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349012 SCANS=27473 20.6821 73.0 31.5739 60.0 38.2859 71.0 41.003399 117.0 43.019199 57.0 45.003101 119.0 45.065399 35.0 55.020699 95.0 58.004002 72.0 59.013699 757.0 61.812599 36.0 65.997704 125.0 67.8041 52.0 71.013702 301.0 71.032997 51.0 73.029404 224.0 74.005402 65.0 80.915604 52.0 85.030701 91.0 89.0243 164.0 90.011398 79.0 90.027298 69.0 97.028702 99.0 101.024002 365.0 103.016602 56.0 103.042503 60.0 113.024597 64.0 115.920898 63.0 117.927101 49.0 119.0354 49.0 122.9991 59.0 126.010201 999.0 126.208298 35.0 127.014 55.0 128.026398 108.0 131.0354 59.0 135.019699 56.0 136.864197 60.0 145.892593 43.0 153.020096 136.0 155.038498 43.0 163.347397 49.0 163.656296 36.0 179.025101 140.0 180.0327 137.0 180.251999 33.0 180.842697 139.0 181.017502 103.0 181.0513 79.0 181.071198 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349013 PEPMASS=1221.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethanox 310 (delta mass: 45.9982 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2Ra_neg:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349013 SCANS=27474 92.220001 98.0 106.3992 24.0 106.405701 38.0 177.9879 16.0 205.1586 538.0 213.074707 25.0 248.015594 17.0 259.169708 45.0 277.17981 96.0 303.107391 135.0 306.188293 19.0 347.217896 20.0 389.231415 54.0 411.52829 20.0 479.261993 169.0 521.273071 939.0 533.272217 78.0 607.396179 73.0 611.275024 20.0 697.43103 116.0 739.302917 32.0 739.43927 999.0 739.577881 31.0 750.967712 21.0 751.438171 116.0 915.589783 71.0 957.603882 585.0 969.59668 63.0 981.026611 21.0 1036.297119 23.0 1175.770752 171.0 1194.544678 22.0 1212.005249 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349014 PEPMASS=182.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 33.0286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El15644_22:scan:4582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349014 SCANS=27475 57.033501 13.0 58.004902 18.0 59.012699 400.0 60.016102 28.0 69.0336 12.0 71.003403 11.0 71.012703 605.0 71.023903 11.0 72.016098 54.0 72.991898 26.0 73.028397 234.0 74.0317 28.0 83.012703 46.0 85.028297 133.0 86.0317 17.0 87.007599 33.0 89.010201 13.0 89.0233 818.0 89.039001 13.0 90.026604 87.0 91.027702 12.0 91.038803 20.0 97.028397 52.0 101.0075 13.0 101.023201 800.0 101.043404 13.0 102.026604 116.0 103.027603 13.0 103.038902 16.0 112.984398 12.0 113.0233 111.0 114.026299 19.0 115.039001 50.0 119.033798 150.0 120.037003 25.0 121.0495 15.0 131.033905 57.0 132.037598 10.0 143.033997 11.0 149.044495 33.0 161.044495 14.0 163.060196 124.0 164.063507 25.0 179.054504 11.0 181.033005 13.0 181.070694 999.0 181.1194 13.0 182.074097 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349015 PEPMASS=337.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 142.027 Da; putative annotation: 2-Oxohexanedioic acid; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349015 SCANS=27476 57.033298 324.0 59.0126 999.0 64.989799 142.0 69.033203 379.0 69.980003 340.0 69.983902 312.0 71.012398 563.0 72.093903 127.0 72.874603 123.0 75.385201 134.0 89.023003 432.0 93.947502 137.0 98.248398 142.0 101.023102 347.0 103.578697 142.0 104.890198 155.0 106.541603 163.0 113.022903 255.0 119.033798 215.0 131.044907 138.0 141.0121 161.0 171.596603 164.0 223.910904 151.0 300.849792 145.0 319.058289 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349016 PEPMASS=306.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 111.0682 Da; putative annotation: N/A; putative formula: C6H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:2329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349016 SCANS=27477 56.631699 39.0 59.012699 999.0 61.987301 96.0 62.909401 40.0 66.951797 43.0 67.393898 42.0 68.772499 46.0 68.825798 40.0 70.465302 41.0 71.012703 502.0 72.414703 45.0 74.023499 61.0 74.948997 44.0 76.1175 49.0 77.989098 46.0 81.1959 42.0 85.028397 83.0 88.086502 44.0 89.023201 391.0 90.7313 42.0 92.092201 43.0 95.496803 47.0 101.023201 132.0 109.013802 41.0 113.023201 235.0 113.025803 52.0 119.033699 142.0 122.023499 390.0 122.3181 46.0 127.0606 41.0 128.033905 160.0 129.931198 42.0 138.780899 42.0 143.044998 196.0 160.006104 103.0 177.033203 53.0 201.8853 44.0 209.828705 44.0 215.944794 51.0 218.459702 151.0 252.382507 48.0 270.1315 50.0 296.939789 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349017 PEPMASS=287.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 117.1002 Da; putative annotation: N/A; putative formula: C3H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:6127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349017 SCANS=27478 50.8619 50.0 57.435799 48.0 69.383598 55.0 91.800301 66.0 96.230698 55.0 105.703598 55.0 106.851997 63.0 116.049103 126.0 170.0233 101.0 173.096207 80.0 178.992096 81.0 215.143204 587.0 216.988297 98.0 226.991196 88.0 227.143204 84.0 229.779297 67.0 243.138596 999.0 266.984589 353.0 286.990295 72.0 287.128296 313.0 287.223907 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349018 PEPMASS=691.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-O-Methylsulochrin (delta mass: 346.0986 Da; putative annotation: N/A; putative formula: C9H14N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_BE8_01_3274:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349018 SCANS=27479 136.009705 17.0 171.502106 12.0 173.309799 10.0 193.058304 11.0 221.974106 13.0 225.054398 50.0 227.066895 31.0 253.048904 67.0 267.030914 36.0 281.062897 14.0 283.06369 54.0 284.069 101.0 285.078888 45.0 285.111694 17.0 286.043488 12.0 298.048492 121.0 299.057495 11.0 301.069794 25.0 313.072296 999.0 316.073303 12.0 327.052887 20.0 330.041107 20.0 345.098907 76.0 346.100311 15.0 357.054199 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349019 PEPMASS=1081.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 920.6798 Da; putative annotation: N/A; putative formula: C56H88N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349019 SCANS=27480 71.0121 865.0 72.991402 52.0 73.027702 341.0 81.0326 29.0 83.0121 185.0 85.027702 522.0 85.999397 49.0 87.007004 32.0 89.022598 359.0 90.460999 27.0 95.012299 114.0 97.028099 56.0 97.064102 28.0 99.006897 164.0 99.079903 30.0 101.022697 999.0 107.435699 28.0 111.007103 61.0 113.022797 561.0 113.095703 42.0 119.033501 103.0 123.080002 28.0 125.022797 55.0 141.090698 53.0 143.033905 40.0 143.106003 348.0 157.121902 34.0 158.702805 29.0 159.0289 60.0 161.044495 134.0 192.300903 28.0 209.190903 151.0 223.206802 47.0 307.264313 35.0 308.322296 28.0 321.280792 84.0 323.295013 290.0 325.310608 31.0 327.290405 84.0 334.717285 30.0 367.212006 137.0 369.300812 760.0 489.341492 94.0 531.353821 389.0 537.996277 29.0 549.364685 853.0 717.443298 29.0 727.229187 31.0 901.662292 519.0 1081.720093 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349020 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 204.048 Da; putative annotation: N/A; putative formula: C7H13N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_37LM_BESC-351-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run116:scan:2082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349020 SCANS=27481 71.013802 12.0 83.050201 29.0 101.024498 13.0 109.029503 16.0 111.045197 69.0 112.048599 21.0 113.024498 17.0 123.045197 110.0 124.048599 34.0 133.029694 13.0 135.045197 127.0 137.024506 40.0 138.028 13.0 145.029602 133.0 147.045303 39.0 155.035095 90.0 156.038406 36.0 157.039703 32.0 161.024506 398.0 161.045593 62.0 161.060699 12.0 162.048996 28.0 163.040207 35.0 163.050095 21.0 173.498596 12.0 177.055801 46.0 179.035004 351.0 187.040405 11.0 202.078796 151.0 202.095795 25.0 202.100494 19.0 203.035004 21.0 221.045593 78.0 251.056 30.0 263.056213 13.0 265.072388 12.0 280.05899 11.0 281.066711 23.0 285.098114 12.0 287.102905 18.0 307.082703 29.0 318.0914 11.0 319.093689 24.0 323.077301 999.0 411.109192 22.0 423.129913 42.0 424.133392 29.0 425.135498 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349021 PEPMASS=753.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 578.1304 Da; putative annotation: N/A; putative formula: C20H24N10O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:6054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349021 SCANS=27482 59.012402 252.0 64.4645 32.0 66.442101 36.0 71.012497 78.0 75.007301 131.0 75.024803 31.0 85.027802 349.0 87.007698 50.0 89.022797 55.0 95.012199 126.0 99.007301 132.0 100.900597 46.0 103.001503 39.0 107.048401 201.0 113.022697 999.0 115.002296 39.0 117.017899 36.0 122.4813 40.0 129.017502 70.0 141.015305 58.0 147.002197 35.0 159.614899 32.0 175.022507 189.0 190.124405 33.0 220.8685 100.0 222.259003 38.0 283.079803 947.0 365.084808 96.0 589.150818 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349022 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 57.9257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1692_Ld1s_gut_P79_20200815102514:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349022 SCANS=27483 71.296898 179.0 78.954803 785.0 92.918198 140.0 96.968597 465.0 111.019096 125.0 112.984703 999.0 115.090401 149.0 136.639297 124.0 136.930801 357.0 144.088104 136.0 180.921494 550.0 196.893494 208.0 248.908401 616.0 259.022095 175.0 303.9198 163.0 312.440186 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349023 PEPMASS=213.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_17_NEG:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349023 SCANS=27484 59.012699 22.0 62.3857 17.0 74.086197 15.0 78.917999 167.0 79.736603 17.0 80.915497 19.0 84.297798 16.0 93.026497 28.0 93.028603 16.0 93.033501 999.0 93.040298 27.0 94.924202 47.0 96.699501 16.0 117.724701 20.0 118.923203 68.0 142.992096 22.0 151.113098 19.0 162.0186 16.0 168.988403 22.0 169.064804 80.0 169.122803 59.0 172.985596 24.0 173.001495 30.0 185.036697 42.0 192.9888 512.0 193.003494 25.0 197.989502 25.0 212.910797 34.0 212.996094 63.0 213.031998 75.0 213.055496 212.0 213.076904 36.0 213.113403 76.0 213.149399 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349024 PEPMASS=353.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E41_NEG:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349024 SCANS=27485 54.454102 74.0 56.0788 90.0 57.033298 86.0 59.0126 724.0 68.997002 87.0 69.970901 80.0 70.719704 140.0 71.012497 433.0 72.266998 76.0 72.991798 650.0 73.028099 128.0 75.007301 207.0 78.957497 103.0 79.955803 136.0 80.963799 202.0 82.233902 73.0 83.012398 121.0 85.028297 403.0 87.007301 346.0 89.023201 142.0 93.033401 136.0 94.979401 104.0 95.774399 72.0 99.007599 107.0 101.023003 368.0 111.007202 158.0 113.022903 259.0 115.002296 90.0 129.017807 199.0 173.043701 124.0 175.024002 81.0 212.948593 85.0 218.587097 80.0 261.061188 168.0 324.002594 98.0 344.995789 78.0 353.067688 259.0 353.109009 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349025 PEPMASS=697.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349025 SCANS=27486 52.335701 22.0 58.800201 19.0 59.012501 175.0 71.012398 184.0 72.529404 20.0 72.991501 46.0 73.028099 50.0 85.027901 67.0 87.0075 35.0 88.986298 20.0 89.023003 344.0 91.800102 53.0 99.007202 42.0 101.023102 248.0 109.028099 58.0 113.023003 136.0 119.033501 119.0 121.028099 270.0 123.008301 32.0 123.043701 43.0 125.023201 63.0 131.033707 28.0 134.035706 46.0 135.043701 68.0 137.022507 49.0 143.033798 60.0 149.044998 26.0 149.059204 25.0 151.038193 29.0 153.054504 343.0 160.015503 57.0 161.023102 80.0 161.044296 34.0 167.034607 25.0 175.039307 141.0 175.326294 20.0 179.033905 48.0 179.054794 77.0 182.021393 29.0 193.0504 142.0 197.044601 999.0 197.063004 50.0 211.060104 30.0 221.066406 81.0 235.059906 51.0 239.056107 81.0 243.065903 68.0 255.066406 87.0 295.081787 41.0 670.108521 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349026 PEPMASS=923.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 744.5425 Da; putative annotation: N/A; putative formula: C40H77N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:4122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349026 SCANS=27487 59.013401 269.0 71.013298 206.0 72.992699 10.0 73.029404 31.0 83.013802 43.0 85.029099 78.0 87.008598 53.0 89.024498 212.0 95.013702 21.0 97.029701 22.0 99.008598 22.0 100.961197 32.0 101.024597 182.0 111.044998 31.0 112.986603 30.0 113.025002 184.0 119.035202 87.0 125.024498 73.0 143.035202 62.0 161.046906 62.0 179.056198 43.0 235.082199 39.0 241.216507 999.0 247.085098 22.0 253.093903 34.0 255.235107 825.0 379.123505 65.0 397.133087 295.0 415.147491 65.0 621.356689 50.0 653.379883 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349027 PEPMASS=651.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 472.3039 Da; putative annotation: N/A; putative formula: C25H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep3:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349027 SCANS=27488 59.012901 178.0 71.012901 195.0 72.992203 14.0 73.028603 30.0 81.033798 13.0 83.013 26.0 85.028503 33.0 87.007896 67.0 89.023598 283.0 95.012901 10.0 97.028702 43.0 99.008003 15.0 101.023598 263.0 113.023697 118.0 119.034203 108.0 125.023697 110.0 131.034195 20.0 139.039001 11.0 143.034393 59.0 149.045105 16.0 161.045105 75.0 179.055603 73.0 219.127701 23.0 221.066101 18.0 235.082108 124.0 253.092896 39.0 253.2173 999.0 263.076904 13.0 287.077209 29.0 303.372986 18.0 305.088287 30.0 323.098999 14.0 397.135101 574.0 415.145996 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349028 PEPMASS=278.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 134.998 Da; putative annotation: N/A; putative formula: C5H2N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349028 SCANS=27489 50.835098 11.0 55.7957 11.0 56.817402 11.0 75.729401 11.0 120.560898 17.0 125.016197 14.0 126.019203 21.0 127.0131 19.0 128.016602 17.0 130.014893 18.0 131.007904 18.0 132.011902 22.0 139.549606 13.0 151.998596 51.0 153.995804 33.0 161.043503 60.0 165.075195 17.0 171.460999 13.0 175.960693 23.0 176.964706 38.0 189.9729 39.0 197.020294 243.0 198.014893 34.0 199.017502 249.0 208.954697 26.0 232.959702 52.0 233.030807 39.0 233.962402 310.0 233.990601 106.0 234.994003 999.0 278.984192 743.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349029 PEPMASS=503.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 324.1936 Da; putative annotation: N/A; putative formula: C18H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-ACR24d:scan:6981 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349029 SCANS=27490 59.012199 999.0 71.012199 148.0 73.027802 34.0 83.012398 13.0 85.027802 48.0 87.007004 15.0 89.022697 67.0 92.190697 15.0 99.007202 14.0 101.022797 122.0 101.059097 15.0 113.022903 84.0 119.033401 28.0 143.032593 10.0 161.044205 52.0 255.195801 10.0 399.239899 22.0 417.248505 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349030 PEPMASS=333.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 169.0746 Da; putative annotation: N/A; putative formula: C9H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349030 SCANS=27491 59.012901 87.0 61.9874 94.0 70.064598 41.0 71.201401 34.0 88.877098 39.0 93.108498 46.0 94.232399 45.0 105.392303 40.0 113.070999 85.0 114.055 135.0 114.830704 46.0 130.086304 86.0 164.070297 72.0 170.019699 44.0 261.125793 999.0 264.954498 40.0 276.694397 41.0 289.120514 85.0 333.104095 79.0 333.150696 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349031 PEPMASS=179.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 30.0621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RM_SKWA-24-3-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run753:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349031 SCANS=27492 55.0182 13.0 57.033798 17.0 59.013199 195.0 71.013397 288.0 73.028999 127.0 83.013496 32.0 85.029198 93.0 87.008598 23.0 89.0242 136.0 101.024399 999.0 107.086601 33.0 113.024597 57.0 117.019402 29.0 119.035004 84.0 131.034897 71.0 135.045395 25.0 135.117996 31.0 149.0457 11.0 164.011993 12.0 179.035995 18.0 179.107803 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349032 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 62.999 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349032 SCANS=27493 57.033798 40.0 57.973801 40.0 59.011002 158.0 61.9874 79.0 65.002998 40.0 71.049896 79.0 72.990402 79.0 74.991096 79.0 79.952103 198.0 80.960602 119.0 82.960602 40.0 93.0327 198.0 96.955597 79.0 107.050102 396.0 108.023697 79.0 109.028 198.0 110.001701 40.0 121.031197 198.0 122.033699 999.0 123.051102 623.0 123.697403 40.0 134.041595 79.0 136.0177 119.0 137.030899 79.0 139.038696 40.0 139.991501 40.0 141.020996 40.0 142.022507 40.0 143.003998 40.0 147.040405 40.0 149.056503 79.0 150.036194 40.0 152.999496 40.0 155.103195 40.0 157.073196 40.0 160.016098 40.0 161.034607 40.0 167.044601 40.0 169.048599 40.0 171.042496 79.0 183.086105 119.0 185.052002 79.0 193.092499 79.0 196.058594 79.0 210.065399 79.0 211.078995 412.0 227.0728 79.0 229.093399 839.0 255.092697 79.0 273.087189 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349033 PEPMASS=353.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 204.1853 Da; putative annotation: N/A; putative formula: C15H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:9717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349033 SCANS=27494 57.0331 39.0 58.004501 36.0 59.012402 999.0 69.032898 56.0 71.012299 308.0 71.048599 40.0 73.028 461.0 84.020103 32.0 85.027901 219.0 85.064201 43.0 89.022797 292.0 96.958298 41.0 97.027702 90.0 97.064102 57.0 99.043198 35.0 99.079803 53.0 101.022697 267.0 101.059097 588.0 109.064102 58.0 113.022598 54.0 113.058998 297.0 115.0746 279.0 121.028 47.0 124.005699 41.0 125.058998 47.0 127.074699 344.0 129.089996 48.0 131.032898 64.0 139.074493 182.0 139.110992 58.0 143.069504 275.0 147.079605 35.0 153.090302 64.0 155.069901 53.0 157.085098 147.0 169.085403 50.0 177.090897 32.0 179.105301 40.0 183.101303 55.0 193.121506 44.0 195.100693 107.0 205.106003 660.0 207.098495 54.0 237.108902 57.0 267.195007 36.0 271.095612 195.0 335.220795 53.0 352.980591 81.0 353.194092 312.0 353.230591 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349034 PEPMASS=463.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Antibiotic LL-D253.alpha. (delta mass: 212.0041 Da; putative annotation: N/A; putative formula: C3N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC2-0803-NEG:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349034 SCANS=27495 78.959999 58.0 96.971497 240.0 134.051102 112.0 135.048904 29.0 138.979706 13.0 206.069702 41.0 207.0737 10.0 211.003403 58.0 232.057007 32.0 248.985199 22.0 250.063995 67.0 251.060699 88.0 267.092194 69.0 346.058197 73.0 347.0672 133.0 365.085602 27.0 365.094299 77.0 365.103485 14.0 383.096405 14.0 401.068787 43.0 419.079315 116.0 445.05481 15.0 445.067596 162.0 463.071594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349035 PEPMASS=360.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 85.0543 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_C_Nov_m31:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349035 SCANS=27496 59.008701 99.0 70.024399 35.0 70.392097 35.0 71.0084 125.0 73.035698 59.0 74.0196 78.0 78.954803 999.0 79.953201 115.0 80.961403 136.0 85.0261 100.0 87.005997 61.0 87.053596 84.0 88.037598 166.0 89.021599 89.0 96.0075 73.0 96.959198 830.0 96.968597 345.0 98.023697 35.0 98.955002 136.0 101.023499 33.0 102.055 57.0 110.984299 257.0 113.034698 64.0 114.0186 35.0 115.0028 73.0 115.050499 35.0 124.0065 193.0 124.0392 33.0 125.023499 61.0 128.0345 309.0 129.065704 101.0 129.102203 57.0 130.086395 194.0 133.014404 154.0 134.046295 431.0 135.030304 34.0 145.060501 116.0 146.044907 35.0 150.041306 334.0 152.904007 61.0 154.997894 35.0 164.070801 126.0 183.1129 33.0 227.103394 63.0 241.010696 63.0 315.968201 34.0 329.147888 99.0 342.130615 33.0 359.158813 117.0 360.071198 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349036 PEPMASS=282.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 107.9489 Da; putative annotation: N/A; putative formula: CO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:6127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349036 SCANS=27497 55.017399 14.0 57.033001 55.0 59.012299 387.0 68.996498 10.0 71.012299 119.0 72.991402 31.0 73.027901 22.0 75.007103 233.0 78.957397 10.0 83.012398 15.0 85.027901 498.0 87.007103 99.0 89.022697 77.0 95.012199 165.0 99.007004 220.0 103.001999 74.0 107.0485 537.0 111.007004 16.0 113.022598 999.0 115.001999 53.0 117.017502 125.0 129.017502 84.0 157.0121 33.0 175.022903 164.0 200.954498 19.0 201.024002 25.0 265.069489 26.0 282.987091 23.0 283.080109 315.0 283.261902 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349037 PEPMASS=186.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349037 SCANS=27498 66.035797 56.0 115.041298 41.0 116.051003 999.0 144.047394 66.0 186.054504 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349038 PEPMASS=841.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 662.2906 Da; putative annotation: N/A; putative formula: C43H34N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349038 SCANS=27499 51.025002 40.0 59.0131 433.0 71.013199 286.0 73.028702 49.0 85.028702 74.0 89.023804 273.0 93.399803 41.0 97.008003 44.0 99.065598 44.0 101.023903 229.0 113.0243 229.0 119.034897 91.0 119.3041 40.0 133.398102 44.0 134.040298 45.0 138.596207 44.0 142.061707 48.0 179.055893 93.0 221.066101 60.0 643.313782 67.0 726.004211 61.0 777.440186 55.0 805.369629 999.0 841.348816 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349039 PEPMASS=1315.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 1136.6188 Da; putative annotation: N/A; putative formula: C50H84N14O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349039 SCANS=27500 53.056301 51.0 59.013 999.0 65.637604 53.0 71.0131 458.0 74.273499 56.0 79.087997 70.0 85.0289 216.0 89.023804 529.0 91.891197 192.0 101.023804 468.0 113.0243 288.0 117.751602 60.0 119.035004 271.0 130.458298 57.0 143.035095 88.0 179.055801 183.0 193.947098 70.0 220.781601 69.0 221.066605 215.0 231.619598 67.0 495.472412 71.0 699.927917 75.0 751.864929 80.0 833.397827 546.0 1091.435547 78.0 1196.684204 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349040 PEPMASS=371.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 220.1467 Da; putative annotation: N/A; putative formula: C14H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097173_n:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349040 SCANS=27501 57.0331 92.0 59.012501 705.0 60.142899 67.0 63.852402 70.0 64.158897 68.0 66.890602 59.0 69.368797 69.0 71.012497 431.0 72.991501 96.0 73.028 227.0 75.785797 72.0 78.6213 65.0 81.219299 65.0 83.048599 134.0 85.028 355.0 85.373299 66.0 87.007301 73.0 87.043701 130.0 89.023003 77.0 95.048897 72.0 97.027901 100.0 99.007301 100.0 99.0438 176.0 101.023102 353.0 104.510696 72.0 109.028297 88.0 113.023102 269.0 115.038101 171.0 119.944298 74.0 125.096298 80.0 126.903503 158.0 129.054596 100.0 133.058304 90.0 136.032593 66.0 141.091095 162.0 143.107193 148.0 151.038406 92.0 152.107101 276.0 161.045593 141.0 165.091003 87.0 170.118103 237.0 187.097305 124.0 193.087799 87.0 201.112 80.0 211.095901 98.0 219.396103 75.0 371.112488 189.0 371.163788 136.0 371.208099 999.0 371.244904 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349041 PEPMASS=233.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C5_105:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349041 SCANS=27502 52.183998 68.0 52.291599 63.0 88.159599 72.0 93.944901 79.0 117.034302 999.0 145.030106 107.0 150.584595 84.0 151.007706 94.0 161.024094 420.0 189.018707 133.0 207.770599 96.0 233.008606 391.0 233.155304 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349042 PEPMASS=441.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 248.1777 Da; putative annotation: N/A; putative formula: C16H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349042 SCANS=27503 55.017899 79.0 57.033798 142.0 58.005001 12.0 59.013 405.0 61.987499 19.0 67.017899 14.0 68.994797 51.0 69.033798 13.0 71.0131 768.0 72.9925 232.0 73.0289 45.0 75.008102 599.0 77.889099 12.0 82.086998 11.0 83.013298 16.0 84.021004 20.0 85.0242 20.0 85.028999 424.0 86.032204 18.0 87.008301 207.0 89.024002 60.0 92.083504 47.0 95.013603 25.0 99.008301 64.0 101.023903 21.0 103.003304 22.0 112.985298 13.0 113.024498 254.0 114.027298 15.0 115.0028 13.0 118.334602 12.0 129.019394 14.0 139.967804 12.0 157.014099 12.0 169.284698 17.0 175.024994 65.0 193.035294 91.0 265.180511 25.0 379.212494 14.0 441.212891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349043 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 268.0946 Da; putative annotation: salicin CollisionEnergy:205060; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349043 SCANS=27504 55.625702 37.0 56.225899 29.0 58.005299 39.0 59.0131 284.0 62.3787 28.0 69.034103 57.0 71.013397 442.0 72.992599 43.0 73.0289 80.0 79.709602 31.0 89.024101 575.0 93.034203 180.0 97.029503 81.0 99.008499 81.0 101.024399 111.0 113.0243 41.0 115.040802 53.0 117.035004 34.0 121.029404 871.0 123.036201 56.0 123.045197 999.0 125.024498 286.0 131.034805 122.0 135.262207 33.0 141.138901 31.0 145.030396 38.0 149.045197 144.0 173.919998 40.0 191.056396 87.0 233.066895 290.0 253.467102 37.0 293.087708 565.0 417.213104 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349044 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 124.089 Da; putative annotation: 2-Propyl-4-pentenoic acid; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349044 SCANS=27505 50.413898 20.0 59.012199 34.0 59.013699 466.0 67.329697 16.0 67.564201 17.0 69.0345 47.0 71.013901 110.0 72.993202 22.0 73.445099 29.0 81.034599 26.0 84.021797 22.0 84.679604 18.0 85.029602 93.0 87.008797 27.0 89.024498 106.0 94.3619 20.0 97.015503 24.0 97.065903 999.0 97.117599 25.0 99.045197 52.0 101.0242 35.0 103.040001 32.0 103.813202 18.0 116.325699 22.0 119.091103 17.0 120.870102 19.0 123.045303 24.0 127.669899 19.0 128.0354 19.0 129.345901 19.0 139.076401 56.0 144.188293 18.0 145.050903 134.0 146.560898 22.0 165.092407 145.0 181.087296 49.0 182.040405 18.0 199.851303 99.0 221.371704 28.0 241.119598 55.0 287.058502 31.0 287.1138 125.0 287.150513 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349045 PEPMASS=467.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040"" (delta mass: 314.1572 Da; putative annotation: N/A; putative formula: C17H22N4S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349045 SCANS=27506 51.898998 75.0 53.411201 41.0 59.012299 162.0 61.860199 33.0 62.454102 36.0 69.033096 53.0 70.820602 70.0 70.823997 63.0 71.012299 155.0 81.918701 34.0 83.011703 37.0 85.028 47.0 95.012199 65.0 101.022903 39.0 107.012199 136.0 108.020203 394.0 109.028 580.0 113.022499 46.0 120.477303 38.0 123.006897 178.0 124.014801 37.0 125.022697 303.0 135.043793 45.0 151.001801 56.0 152.009995 241.0 152.887604 39.0 153.017899 191.0 169.013 241.0 175.2966 42.0 195.067505 39.0 211.023193 74.0 266.454315 38.0 271.045685 158.0 313.055786 61.0 315.072601 299.0 328.601196 44.0 359.136688 59.0 371.134491 360.0 377.413086 41.0 423.092407 192.0 467.075806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349046 PEPMASS=714.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 565.455 Da; putative annotation: N/A; putative formula: C35H59N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349046 SCANS=27507 50.6203 65.0 59.014 873.0 71.014099 222.0 85.029701 67.0 87.3936 59.0 89.024696 400.0 89.111504 57.0 100.933899 566.0 101.024803 230.0 113.024696 119.0 118.992699 94.0 119.035896 134.0 120.013397 64.0 121.436096 62.0 129.019699 89.0 130.944504 353.0 131.035599 67.0 137.835907 62.0 138.800995 83.0 141.017303 304.0 142.021194 115.0 143.035706 84.0 149.046097 123.0 188.811996 67.0 237.223297 80.0 239.2397 71.0 241.2173 99.0 251.239807 81.0 253.218094 162.0 254.248901 118.0 255.233398 72.0 265.72049 59.0 266.24939 81.0 280.265991 376.0 294.280212 120.0 296.297089 72.0 364.073792 61.0 412.264404 65.0 550.521179 716.0 552.535828 251.0 577.091797 64.0 714.51593 94.0 714.592712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349047 PEPMASS=557.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 378.2781 Da; putative annotation: N/A; putative formula: C24H42O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349047 SCANS=27508 55.018002 57.0 59.012901 733.0 59.455502 54.0 59.705101 53.0 61.587101 43.0 71.0131 474.0 72.9925 60.0 73.028702 144.0 74.495003 43.0 79.956802 156.0 83.013199 64.0 85.028999 191.0 85.669502 42.0 89.023804 298.0 96.959702 440.0 99.008598 64.0 101.0242 588.0 107.195801 52.0 113.024002 240.0 119.034897 113.0 132.609604 46.0 161.045303 120.0 179.056198 60.0 277.913696 45.0 310.513092 43.0 312.818909 46.0 375.275391 258.0 400.278992 54.0 454.698608 54.0 537.327271 999.0 557.335388 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349048 PEPMASS=549.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 368.1848 Da; putative annotation: N/A; putative formula: C19H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097173_n:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349048 SCANS=27509 52.7766 54.0 55.132401 69.0 57.0331 74.0 59.012402 408.0 71.012299 290.0 73.027901 234.0 85.028397 104.0 89.022903 291.0 99.044296 81.0 101.022903 482.0 113.163902 73.0 115.038696 131.0 119.033501 103.0 131.0336 112.0 151.0392 99.0 159.028595 77.0 159.545395 79.0 161.045303 173.0 163.060104 182.0 167.0336 157.0 181.050598 139.0 205.070694 91.0 209.045898 121.0 209.078903 999.0 223.134094 146.0 225.112503 96.0 277.068115 155.0 311.0784 116.0 317.068298 298.0 317.162598 142.0 371.207611 231.0 387.145813 106.0 503.250397 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349049 PEPMASS=333.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 154.1723 Da; putative annotation: N/A; putative formula: C11H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349049 SCANS=27510 55.017799 110.0 57.033501 43.0 59.012901 723.0 59.966301 30.0 60.9743 92.0 71.013 465.0 72.992104 27.0 73.028702 253.0 78.964996 74.0 83.013298 145.0 85.0289 268.0 86.000504 53.0 87.007896 31.0 89.023903 117.0 95.013397 23.0 96.975899 59.0 97.028297 24.0 99.008301 145.0 101.017303 24.0 101.024101 999.0 113.024399 188.0 114.159302 21.0 143.035599 24.0 148.352997 23.0 150.360199 23.0 161.045303 100.0 188.035599 23.0 250.660904 24.0 278.960785 27.0 289.737701 24.0 313.257599 83.0 331.267212 48.0 333.2276 237.0 333.263306 890.0 333.325195 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349050 PEPMASS=1037.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380203-01_C26H30ClNO8_2-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}pentanedioic acid (delta mass: 519.1761 Da; putative annotation: N/A; putative formula: C27H29N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8243:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349050 SCANS=27511 284.047394 13.0 310.144501 58.0 324.162811 16.0 328.110687 318.0 329.114685 23.0 346.121094 17.0 388.132202 999.0 389.135803 114.0 390.129608 30.0 474.169495 30.0 518.159607 115.0 519.161804 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349051 PEPMASS=405.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 194.1148 Da; putative annotation: N/A; putative formula: C5H10N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349051 SCANS=27512 97.029099 333.0 209.040298 166.0 209.1008 166.0 210.068405 166.0 211.076797 166.0 211.078293 166.0 211.115402 166.0 211.150894 166.0 213.133606 166.0 216.070908 166.0 223.069901 166.0 224.067795 166.0 225.084702 166.0 227.068497 166.0 229.124405 166.0 229.158295 166.0 229.164505 333.0 230.081497 166.0 231.099503 166.0 231.138306 166.0 234.054703 166.0 255.180206 333.0 257.153107 333.0 343.160187 500.0 359.158386 333.0 359.187408 333.0 361.158813 333.0 361.164612 333.0 361.166595 333.0 361.17041 500.0 361.174286 666.0 361.197601 666.0 361.2034 333.0 373.132202 500.0 373.167694 333.0 405.116394 333.0 405.120514 500.0 405.145111 333.0 405.1492 666.0 405.155396 999.0 405.159485 832.0 405.16571 500.0 405.173889 333.0 405.175903 333.0 405.186188 500.0 405.192413 666.0 405.196503 333.0 405.200592 333.0 405.202606 333.0 405.245789 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349052 PEPMASS=269.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 94.1857 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:4717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349052 SCANS=27513 55.017502 10.0 57.0331 60.0 59.012402 349.0 71.012299 119.0 72.991402 29.0 73.028 21.0 75.007202 201.0 79.955803 38.0 83.012398 11.0 85.027901 447.0 86.031502 11.0 87.007103 105.0 89.022797 107.0 93.032898 493.0 94.0364 13.0 95.012199 163.0 99.007103 225.0 103.001999 75.0 111.007103 19.0 113.022697 999.0 114.026001 22.0 115.0019 49.0 117.017403 114.0 129.0177 79.0 146.059204 55.0 156.065002 18.0 157.012405 34.0 157.068497 31.0 164.929398 18.0 166.9086 42.0 175.023102 165.0 182.026306 11.0 188.091202 11.0 208.918793 84.0 209.959 15.0 221.231506 12.0 224.9823 13.0 226.016006 263.0 226.930695 63.0 251.053802 26.0 269.064789 287.0 269.146301 15.0 269.210388 130.0 269.24649 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349053 PEPMASS=555.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 326.0458 Da; putative annotation: N/A; putative formula: C6H10N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349053 SCANS=27514 62.662701 12.0 64.411598 11.0 71.012497 12.0 72.906502 13.0 78.957497 633.0 96.967903 281.0 96.986099 11.0 100.9077 13.0 106.749603 13.0 121.595802 11.0 124.005997 20.0 129.0177 14.0 135.029297 92.0 138.978806 24.0 145.013 13.0 147.028397 44.0 150.978195 29.0 188.689697 12.0 210.999603 89.0 221.550797 15.0 347.037689 999.0 348.039398 42.0 369.019806 49.0 374.507904 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349054 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 226.1067 Da; putative annotation: N/A; putative formula: C9H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-27:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349054 SCANS=27515 59.6073 22.0 119.049797 39.0 125.034599 15.0 141.065903 12.0 162.054504 13.0 167.082199 11.0 172.108597 34.0 174.954605 21.0 202.050003 18.0 214.155701 38.0 236.104706 25.0 278.150513 60.0 297.156097 69.0 311.171997 521.0 312.174896 91.0 323.17099 21.0 342.145905 14.0 403.196289 21.0 417.213715 999.0 418.216797 229.0 419.218414 17.0 429.2117 14.0 523.255493 747.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349055 PEPMASS=573.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 310.2188 Da; putative annotation: N/A; putative formula: C16H30N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-48_NEG:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349055 SCANS=27516 166.627701 21.0 175.532898 17.0 187.0979 240.0 202.116592 16.0 221.332199 18.0 243.125305 68.0 261.132904 320.0 262.139801 33.0 262.656311 17.0 271.578888 17.0 275.167908 463.0 311.22641 61.0 311.800415 18.0 327.218811 110.0 328.222504 92.0 329.201508 34.0 329.232788 653.0 339.714386 18.0 348.629608 20.0 375.20639 33.0 385.221893 18.0 389.217712 69.0 394.59549 19.0 401.219788 119.0 402.222809 27.0 403.234985 999.0 404.235504 88.0 413.217712 52.0 415.233002 133.0 416.238495 22.0 417.250305 33.0 429.251801 47.0 430.256104 85.0 431.224792 785.0 432.234985 64.0 445.244995 129.0 456.234497 36.0 457.245087 31.0 471.420593 19.0 481.321594 61.0 498.321014 39.0 499.328003 190.0 501.765289 18.0 527.321777 47.0 529.338928 80.0 541.32312 59.0 554.345215 55.0 555.31958 134.0 565.568787 18.0 573.329773 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349056 PEPMASS=495.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 266.0305 Da; putative annotation: N/A; putative formula: C7H11N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G1_4-:scan:5306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349056 SCANS=27517 72.700798 31.0 78.959099 999.0 78.965202 45.0 96.969299 522.0 98.519501 32.0 102.165398 30.0 102.754303 27.0 111.021103 93.0 138.980804 47.0 150.980804 67.0 211.001099 72.0 251.6147 31.0 291.462402 36.0 323.025299 661.0 447.099213 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349057 PEPMASS=448.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 338.283 Da; putative annotation: N/A; putative formula: C22H34N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060045:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349057 SCANS=27518 110.025497 183.0 123.637001 150.0 129.019104 153.0 131.430206 178.0 131.456406 190.0 131.469406 238.0 131.484604 392.0 131.495193 608.0 131.503601 265.0 131.507996 322.0 131.521301 386.0 131.533005 245.0 131.553604 251.0 136.127106 152.0 147.276993 153.0 165.814102 200.0 180.331802 151.0 190.346802 140.0 192.123795 148.0 193.664597 132.0 200.831406 177.0 208.193604 161.0 208.889801 162.0 210.334595 152.0 220.573898 142.0 249.713699 160.0 279.233002 497.0 305.393585 166.0 369.606812 148.0 378.133087 139.0 402.301208 173.0 404.316101 999.0 405.319702 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349058 PEPMASS=741.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 562.3372 Da; putative annotation: N/A; putative formula: C30H50N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349058 SCANS=27519 59.0121 33.0 59.013302 440.0 68.799103 57.0 71.011597 13.0 71.013496 146.0 73.029198 22.0 80.965103 47.0 83.013901 12.0 85.029503 28.0 87.008797 53.0 89.024498 337.0 97.029701 38.0 101.024696 251.0 113.024696 124.0 116.928902 28.0 119.035202 131.0 125.024696 139.0 135.031403 10.0 143.035095 58.0 149.045807 12.0 161.045807 74.0 164.986603 22.0 179.056396 97.0 221.0672 38.0 225.008102 61.0 235.082794 179.0 253.093201 51.0 263.077789 21.0 279.233612 138.0 287.077911 57.0 297.244202 462.0 305.088898 64.0 311.169312 10.0 397.135986 730.0 397.163513 13.0 415.14679 999.0 457.157104 153.0 741.377014 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349059 PEPMASS=745.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 566.4555 Da; putative annotation: N/A; putative formula: C35H66OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096834_n:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349059 SCANS=27520 55.755798 39.0 58.034302 35.0 59.009998 42.0 59.012402 404.0 70.496101 34.0 71.012398 297.0 85.027901 44.0 85.913399 39.0 89.023102 250.0 101.022797 297.0 103.445503 34.0 113.023003 184.0 119.033501 146.0 161.044495 108.0 182.199097 41.0 199.169693 133.0 217.884399 40.0 219.218094 43.0 219.965393 42.0 225.185303 256.0 227.201202 793.0 235.081497 69.0 237.221603 63.0 253.217194 999.0 253.242401 74.0 255.234604 221.0 280.263702 85.0 281.249115 126.0 348.860687 51.0 349.883789 49.0 474.309509 41.0 536.505676 117.0 537.507324 107.0 651.290283 46.0 698.547424 59.0 715.761719 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349060 PEPMASS=264.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 83.037 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349060 SCANS=27521 57.034 44.0 58.029099 34.0 59.010601 34.0 59.013302 432.0 62.566299 26.0 68.3377 28.0 69.034203 62.0 71.013298 525.0 72.992699 83.0 73.029099 90.0 74.0243 42.0 79.956902 28.0 80.964798 43.0 82.029602 54.0 82.065804 36.0 84.045197 68.0 85.029198 95.0 87.008499 117.0 88.040199 88.0 89.023903 197.0 92.039902 65.0 92.045097 44.0 93.349403 33.0 94.029198 29.0 94.409302 31.0 96.045197 51.0 101.021797 133.0 102.053398 563.0 112.031303 43.0 112.068497 31.0 114.044296 40.0 114.991798 115.0 115.908997 95.0 116.909302 66.0 123.029198 44.0 126.041 403.0 128.020493 30.0 130.036499 53.0 144.052994 999.0 145.056503 37.0 174.066803 37.0 264.108704 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349061 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 180.0573 Da; putative annotation: N/A; putative formula: C13H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349061 SCANS=27522 53.6698 20.0 54.011002 19.0 59.012501 999.0 59.180401 21.0 69.089203 103.0 69.093498 75.0 71.012604 116.0 73.027901 25.0 77.051903 26.0 89.023399 23.0 95.049004 28.0 96.778702 71.0 101.023003 66.0 109.063904 38.0 121.028198 29.0 127.0541 29.0 151.075195 51.0 162.891403 29.0 177.0177 36.0 178.026505 22.0 183.044403 26.0 192.041 34.0 193.048996 56.0 193.065002 131.0 201.054703 27.0 208.051804 34.0 209.059494 76.0 211.075806 37.0 223.075394 23.0 225.090195 125.0 235.076004 25.0 237.055496 204.0 241.049393 24.0 242.058197 78.0 253.086395 101.0 255.066193 43.0 269.081512 41.0 285.112793 92.0 313.724213 23.0 327.088989 25.0 329.103607 144.0 341.137787 25.0 345.135712 22.0 359.077789 35.0 371.076691 56.0 389.079315 31.0 389.123505 144.0 389.177399 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349062 PEPMASS=371.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 192.1167 Da; putative annotation: N/A; putative formula: C11H17N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349062 SCANS=27523 55.018799 46.0 59.014198 999.0 71.014099 437.0 73.030197 153.0 80.0942 51.0 83.014603 112.0 85.029602 126.0 89.024803 256.0 97.825798 53.0 98.874702 48.0 101.024803 532.0 113.024498 256.0 119.035202 107.0 127.001801 339.0 161.045807 179.0 165.093506 116.0 167.072098 248.0 209.067902 50.0 224.857895 64.0 297.076904 64.0 356.097809 55.0 371.078705 68.0 371.203888 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349063 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 46.0258 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349063 SCANS=27524 50.1007 94.0 56.230499 104.0 57.974602 117.0 61.2841 96.0 65.013298 246.0 78.957802 286.0 93.044296 114.0 109.039803 151.0 110.047302 131.0 112.993401 101.0 113.331497 108.0 121.028503 166.0 151.049698 131.0 153.065598 999.0 154.050095 101.0 162.838394 225.0 166.514404 100.0 179.044998 607.0 196.893997 151.0 197.056503 619.0 197.093002 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349064 PEPMASS=487.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 308.1989 Da; putative annotation: N/A; putative formula: C18H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-ACR24b:scan:7992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349064 SCANS=27525 54.1987 60.0 57.032799 106.0 59.012199 999.0 61.757301 83.0 71.012199 283.0 73.028 129.0 76.605904 85.0 87.007301 127.0 89.022797 142.0 95.520302 84.0 96.958397 89.0 101.022797 271.0 104.433403 73.0 108.994003 95.0 113.023201 131.0 119.033401 112.0 126.477303 74.0 142.616699 72.0 148.400208 81.0 156.9543 112.0 179.054092 94.0 189.194305 84.0 198.289398 87.0 204.636795 95.0 334.419586 90.0 351.312988 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349065 PEPMASS=576.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 397.2381 Da; putative annotation: N/A; putative formula: C21H36NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:11965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349065 SCANS=27526 53.543999 45.0 59.0131 260.0 61.987598 151.0 67.913696 47.0 71.013199 322.0 73.0289 94.0 77.450798 50.0 78.958504 104.0 85.0289 107.0 89.023903 426.0 89.026398 68.0 91.912399 79.0 91.914803 59.0 91.981102 49.0 99.008499 61.0 101.024101 359.0 112.985497 79.0 113.0243 160.0 125.0243 86.0 131.034897 81.0 143.034897 64.0 149.045502 148.0 161.045395 154.0 161.822601 53.0 165.128204 246.0 169.014206 149.0 174.955704 79.0 197.504593 47.0 202.264099 51.0 204.320801 70.0 215.673706 48.0 216.350906 48.0 224.069305 224.0 225.905701 53.0 247.2061 122.0 254.185898 49.0 262.187286 53.0 273.186493 75.0 291.196411 999.0 292.200104 201.0 298.314209 52.0 357.270905 50.0 382.926392 60.0 385.770905 55.0 386.333496 68.0 395.157898 71.0 399.239594 150.0 454.884186 59.0 516.273804 167.0 569.05719 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349066 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 44.0052 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:7373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349066 SCANS=27527 53.040699 124.0 59.012901 583.0 59.400799 125.0 61.987499 239.0 66.656097 136.0 71.012802 578.0 73.028503 155.0 83.694199 117.0 84.770302 116.0 89.023499 430.0 90.302399 149.0 95.109497 140.0 100.932404 173.0 101.023598 253.0 113.023598 366.0 115.919601 268.0 119.034698 183.0 130.086395 194.0 147.056198 294.0 151.0755 145.0 152.083603 290.0 153.0914 555.0 201.067902 132.0 205.123306 261.0 220.868103 136.0 220.889496 240.0 223.0625 156.0 237.088394 999.0 265.072815 332.0 301.399109 121.0 306.205688 199.0 315.677185 125.0 323.095398 149.0 326.115997 224.0 341.14801 257.0 385.141388 283.0 385.221893 640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349067 PEPMASS=535.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:10372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349067 SCANS=27528 52.6996 46.0 54.289001 50.0 55.327301 42.0 59.013 106.0 61.987598 41.0 62.1152 52.0 71.013199 101.0 74.999001 50.0 82.116898 53.0 83.049599 333.0 89.023903 260.0 91.526802 51.0 91.913696 165.0 98.490196 52.0 109.014 45.0 109.029297 204.0 112.985397 57.0 121.029198 345.0 123.190804 54.0 133.300797 51.0 166.0271 123.0 169.014404 86.0 187.076004 158.0 189.055603 73.0 205.087097 94.0 219.103302 94.0 231.065796 309.0 232.069397 57.0 277.3237 54.0 282.556213 62.0 327.050903 198.0 327.940613 62.0 328.053406 85.0 353.102692 677.0 354.105804 103.0 355.112396 55.0 385.129211 999.0 386.13269 244.0 429.211212 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349068 PEPMASS=397.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 100.0872 Da; putative annotation: N/A; putative formula: C2H8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095746:DNS_G2_neg:scan:16933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349068 SCANS=27529 68.508202 46.0 99.924698 367.0 101.638496 48.0 102.932503 194.0 146.922104 93.0 164.083099 417.0 175.110596 108.0 177.755997 52.0 181.6371 86.0 181.655899 126.0 183.010696 105.0 191.1064 999.0 192.114197 60.0 192.927094 51.0 193.121902 364.0 203.102295 52.0 204.113693 112.0 218.974594 135.0 297.150787 96.0 316.059906 54.0 333.113586 203.0 351.432892 50.0 356.725006 51.0 368.196106 391.0 376.980804 65.0 379.225189 334.0 396.986908 67.0 397.077789 126.0 397.235413 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349069 PEPMASS=742.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 563.4841 Da; putative annotation: N/A; putative formula: C35H66NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:8679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349069 SCANS=27530 52.156898 13.0 55.327599 14.0 59.012699 139.0 59.546501 13.0 71.012703 113.0 81.7752 15.0 83.402397 13.0 89.023399 315.0 96.730797 29.0 101.023697 118.0 101.765999 14.0 112.207603 13.0 113.024101 94.0 119.034401 120.0 131.034805 22.0 143.035004 34.0 149.045807 19.0 161.045395 24.0 179.055801 137.0 249.945099 19.0 281.247986 955.0 293.229889 17.0 478.298889 78.0 562.520691 342.0 580.531128 24.0 724.249329 33.0 742.580688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349070 PEPMASS=316.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 87.8831 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:3660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349070 SCANS=27531 59.012299 30.0 78.957497 250.0 96.967903 999.0 111.018204 586.0 112.021797 21.0 119.048401 14.0 134.045303 232.0 158.923996 20.0 164.069794 18.0 168.988602 23.0 174.978806 30.0 192.988693 25.0 210.999405 75.0 234.975098 14.0 317.076691 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349071 PEPMASS=447.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 294.0947 Da; putative annotation: N/A; putative formula: C11H18O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:4665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349071 SCANS=27532 59.013199 28.0 69.033997 17.0 71.013397 100.0 73.029099 19.0 81.034203 17.0 83.013496 11.0 85.029198 104.0 89.0242 36.0 93.034401 23.0 95.013702 77.0 97.029503 16.0 99.008698 19.0 101.0243 14.0 108.021698 532.0 109.029503 197.0 113.024498 13.0 121.029503 90.0 123.008797 74.0 123.045197 73.0 133.029602 122.0 135.045197 70.0 152.011505 612.0 153.019302 105.0 161.024506 249.0 179.034897 34.0 284.033203 10.0 285.0401 13.0 323.076813 93.0 447.115112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349072 PEPMASS=212.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349072 SCANS=27533 110.024696 999.0 138.056 818.0 140.035294 102.0 168.066406 85.0 182.045898 28.0 212.056396 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349073 PEPMASS=305.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Met-Asp (delta mass: 42.0093 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349073 SCANS=27534 57.974899 129.0 57.975101 191.0 57.975399 177.0 57.975601 109.0 58.029202 163.0 58.0294 198.0 58.029598 144.0 59.013302 145.0 59.0135 143.0 71.012802 259.0 71.0131 575.0 71.013397 916.0 71.013702 976.0 71.013901 651.0 71.014198 331.0 73.029198 156.0 73.029503 141.0 88.039398 362.0 88.039803 687.0 88.040199 999.0 88.040604 901.0 88.041 556.0 88.041397 238.0 96.959297 134.0 96.959801 204.0 96.960197 198.0 96.960701 126.0 99.055298 188.0 99.055801 340.0 99.056198 466.0 99.056702 383.0 99.057198 228.0 115.0019 126.0 115.002502 315.0 115.002998 521.0 115.003601 608.0 115.004204 434.0 115.004799 239.0 132.030197 125.0 141.066193 109.0 141.067001 132.0 189.0672 125.0 189.068405 267.0 189.069595 420.0 189.070908 428.0 189.072098 279.0 189.073303 137.0 190.053497 149.0 190.054794 162.0 190.056 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349074 PEPMASS=408.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6,7-Dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)(3-fluorophenyl)amine (delta mass: 84.0928 Da; putative annotation: N/A; putative formula: C6H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:5129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349074 SCANS=27535 269.060486 14.0 322.104492 12.0 323.111511 79.0 324.114105 178.0 348.150909 11.0 350.130615 34.0 362.165405 26.0 377.158905 145.0 378.161499 999.0 392.182404 25.0 393.185608 273.0 408.208588 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349075 PEPMASS=601.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ357851 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 422.1249 Da; putative annotation: N/A; putative formula: C20H27N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Pl.la._SPIL3_1-B,1_01_18242:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349075 SCANS=27536 93.033203 47.0 107.048401 41.0 108.025803 12.0 109.030098 12.0 113.0242 34.0 125.022903 12.0 135.046005 28.0 136.016693 37.0 136.941498 23.0 137.025604 999.0 138.025497 69.0 151.042496 26.0 152.015701 14.0 153.0383 15.0 161.056198 16.0 163.037903 31.0 179.037704 162.0 180.038406 20.0 181.051407 55.0 189.047607 41.0 191.035797 19.0 193.011902 15.0 195.028595 52.0 199.0578 33.0 205.056 20.0 209.0457 123.0 217.086594 13.0 221.044098 41.0 233.049896 22.0 234.049805 22.0 239.056702 562.0 240.058701 68.0 241.002106 30.0 255.052505 89.0 256.055298 13.0 257.084595 14.0 263.053711 80.0 281.066193 767.0 281.178101 13.0 282.069489 79.0 283.072693 23.0 285.079102 13.0 297.051086 20.0 298.069 15.0 299.072113 34.0 301.075012 26.0 319.077209 17.0 463.123993 44.0 481.135986 85.0 482.127991 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349076 PEPMASS=975.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 796.3128 Da; putative annotation: N/A; putative formula: C42H52O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349076 SCANS=27537 59.013199 999.0 65.285896 153.0 71.013199 533.0 89.024101 703.0 90.160103 160.0 91.890404 316.0 97.788101 160.0 101.0242 710.0 102.978302 185.0 111.273003 161.0 113.024597 616.0 119.034698 589.0 135.579697 185.0 158.553207 161.0 159.481094 156.0 161.0457 169.0 221.066696 359.0 375.184906 173.0 750.367493 233.0 939.382996 591.0 957.611328 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349077 PEPMASS=478.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7E)-11,12-Dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione (delta mass: 46.0204 Da; putative annotation: N/A; putative formula: C5H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8509:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349077 SCANS=27538 221.1465 100.0 222.111694 43.0 272.209595 156.0 316.2323 677.0 356.249115 76.0 382.247711 39.0 400.250885 999.0 432.277802 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349078 PEPMASS=477.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 312.0481 Da; putative annotation: N/A; putative formula: C13H12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349078 SCANS=27539 53.430401 25.0 54.357399 27.0 59.013599 141.0 62.281601 25.0 71.013901 156.0 72.993202 155.0 75.004898 57.0 75.008904 999.0 80.705299 36.0 81.185097 26.0 84.451401 33.0 85.0298 32.0 91.989899 46.0 135.030807 509.0 165.041199 141.0 224.924606 33.0 281.583405 36.0 364.899597 36.0 397.636688 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349079 PEPMASS=333.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-hydroxy-16-oxoserrulat-14-en-19-oic acid (delta mass: 4.1444 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349079 SCANS=27540 51.167099 17.0 143.050598 104.0 144.057602 33.0 145.066193 65.0 147.090195 19.0 150.031494 29.0 157.063095 65.0 159.080307 999.0 160.086594 194.0 161.096207 438.0 162.098602 86.0 171.057907 27.0 173.067398 98.0 174.069504 92.0 175.075897 377.0 176.075302 43.0 177.054199 59.0 187.104202 273.0 188.090302 31.0 189.091904 29.0 190.133499 17.0 191.064407 48.0 192.049698 17.0 201.091797 48.0 202.094406 49.0 203.073303 51.0 204.078598 29.0 213.124496 30.0 216.112305 19.0 217.119598 36.0 227.142395 62.0 228.147095 18.0 257.189514 370.0 258.186401 48.0 267.168793 35.0 268.180603 35.0 269.148895 59.0 270.158905 33.0 283.176086 39.0 284.192902 20.0 285.184601 760.0 286.185089 141.0 287.202515 111.0 288.207306 33.0 289.216095 347.0 290.2146 100.0 329.173401 56.0 330.173615 16.0 331.195709 42.0 333.214691 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349080 PEPMASS=464.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.0958 Da; putative annotation: N/A; putative formula: C8H15N7O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349080 SCANS=27541 57.034599 20.0 59.0135 96.0 71.013603 55.0 75.008598 49.0 85.029198 173.0 89.0242 25.0 95.013496 52.0 96.535301 20.0 99.008499 66.0 103.003304 37.0 113.016602 26.0 113.024101 420.0 114.9338 91.0 115.003502 24.0 115.039803 145.0 117.018997 38.0 149.047897 88.0 150.055893 291.0 153.003693 24.0 164.070602 20.0 172.037399 31.0 175.024994 106.0 190.0513 22.0 192.066696 44.0 315.349091 17.0 326.089111 112.0 348.071289 999.0 348.120209 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349081 PEPMASS=382.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 207.4752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA2_HILICneg:scan:4343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349081 SCANS=27542 57.033298 135.0 59.012501 682.0 61.987099 118.0 71.012497 500.0 72.991798 228.0 73.028198 101.0 75.007401 460.0 78.957703 49.0 79.956001 55.0 85.028099 959.0 87.007401 260.0 89.023102 186.0 93.033203 56.0 95.012497 207.0 96.959 82.0 97.028198 72.0 99.007401 332.0 99.9245 205.0 100.932198 100.0 101.022903 62.0 103.002403 133.0 109.028 69.0 113.023102 999.0 114.026604 60.0 115.002296 108.0 115.919502 306.0 116.927299 665.0 117.018097 148.0 117.927399 64.0 123.044098 64.0 129.018097 95.0 135.043793 74.0 139.039001 106.0 149.060104 94.0 165.054596 51.0 175.023804 131.0 177.054794 191.0 179.033905 53.0 179.070602 78.0 191.070297 113.0 193.035904 74.0 193.048294 72.0 195.065796 59.0 205.049896 62.0 218.995605 77.0 235.060898 87.0 274.882202 66.0 314.873688 47.0 363.165497 60.0 370.868011 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349082 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 116.0836 Da; putative annotation: N/A; putative formula: C6H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349082 SCANS=27543 55.720798 32.0 57.033199 61.0 59.009602 37.0 59.0126 759.0 63.8895 30.0 69.032997 31.0 69.624802 67.0 69.628601 65.0 71.012398 294.0 71.048798 89.0 72.991798 29.0 73.028099 49.0 75.007401 186.0 76.862701 29.0 83.049004 217.0 85.028099 133.0 85.064598 69.0 87.0439 105.0 89.023102 109.0 96.777 33.0 96.7826 37.0 99.0438 242.0 101.023102 138.0 113.022598 74.0 115.0383 128.0 115.075203 74.0 116.187401 32.0 117.054497 219.0 119.032997 56.0 131.033493 64.0 140.604996 34.0 145.0495 67.0 145.085602 32.0 150.054901 58.0 194.082199 32.0 261.134308 372.0 279.108093 999.0 279.143494 769.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349083 PEPMASS=1339.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 980.1749 Da; putative annotation: N/A; putative formula: C43H20N26OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349083 SCANS=27544 123.043701 25.0 133.028198 101.0 134.035599 12.0 135.033005 13.0 135.043793 675.0 136.047302 23.0 161.023193 999.0 162.026703 26.0 177.019104 13.0 178.026794 14.0 179.033905 555.0 180.037704 19.0 197.044601 281.0 197.063004 11.0 198.048096 11.0 267.065613 11.0 309.040405 24.0 311.056091 14.0 327.051086 21.0 359.076508 128.0 360.083099 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349084 PEPMASS=205.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 39.9595 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349084 SCANS=27545 52.5275 22.0 53.8606 24.0 55.0173 30.0 57.033298 55.0 59.012501 443.0 62.9627 45.0 68.554604 29.0 71.012497 198.0 72.991699 85.0 73.028198 32.0 75.007301 999.0 79.9562 36.0 85.028 141.0 87.0075 132.0 89.023003 221.0 92.926598 102.0 94.923798 47.0 96.958702 42.0 96.9683 40.0 99.007401 130.0 101.023003 130.0 113.023102 41.0 117.753601 24.0 122.041298 25.0 124.006104 86.0 129.018097 235.0 133.993607 29.0 135.028397 226.0 135.624802 25.0 138.021194 32.0 138.968201 28.0 146.916702 26.0 154.061493 34.0 165.039795 50.0 168.789703 26.0 177.039902 65.0 181.072006 27.0 195.049896 450.0 199.036896 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349085 PEPMASS=483.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 334.0723 Da; putative annotation: N/A; putative formula: C13H18O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096945_n:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349085 SCANS=27546 50.829399 23.0 58.444302 27.0 59.012402 999.0 62.866699 23.0 64.250801 25.0 71.008698 45.0 71.012299 486.0 85.028 70.0 89.023003 648.0 96.180801 24.0 96.959 130.0 101.023102 73.0 105.069603 57.0 112.556801 25.0 113.023102 80.0 123.080002 27.0 125.215103 27.0 127.0868 28.0 130.676498 25.0 131.033401 56.0 137.059402 37.0 137.817596 36.0 138.432098 32.0 148.915695 29.0 149.044907 35.0 151.038605 61.0 152.046799 41.0 153.054596 64.0 167.070404 70.0 210.002808 27.0 229.087097 54.0 243.033096 57.0 244.110596 89.0 259.135895 59.0 288.101501 98.0 289.071503 29.0 292.131714 45.0 303.122986 205.0 307.157501 47.0 315.125885 47.0 318.110901 33.0 321.13501 55.0 333.134705 354.0 351.145294 46.0 363.076111 56.0 393.888214 28.0 423.098389 54.0 473.860504 31.0 483.120392 68.0 483.185394 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349086 PEPMASS=260.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Carboxybenzeneboronic acid (delta mass: 95.0968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349086 SCANS=27547 75.4618 24.0 79.9571 89.0 79.961601 24.0 82.642502 26.0 88.914101 29.0 128.035202 106.0 129.0383 104.0 130.087204 815.0 131.011307 29.0 131.081802 44.0 131.090698 635.0 152.345505 29.0 159.108795 35.0 165.042999 114.0 171.150208 33.0 172.1539 75.0 180.066498 685.0 181.106598 53.0 197.128998 39.0 198.133408 381.0 206.498596 35.0 216.1427 51.0 242.122498 999.0 260.023407 398.0 260.133514 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349087 PEPMASS=601.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 452.3869 Da; putative annotation: N/A; putative formula: C28H52O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349087 SCANS=27548 53.397999 11.0 59.012501 161.0 59.738998 12.0 67.526398 78.0 71.012497 143.0 73.027901 50.0 82.7603 13.0 83.012604 54.0 85.028 15.0 89.023003 249.0 101.023102 86.0 113.023102 93.0 119.033203 13.0 121.153 13.0 121.563599 12.0 131.033401 67.0 149.044495 59.0 191.055298 17.0 225.185394 999.0 243.196304 164.0 249.184494 14.0 253.2173 63.0 285.207306 38.0 353.103485 12.0 375.2388 236.0 417.249115 52.0 451.379211 48.0 601.432617 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349088 PEPMASS=221.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349088 SCANS=27549 59.012299 69.0 63.022701 125.0 65.0019 106.0 67.017303 64.0 69.292702 206.0 69.296898 165.0 75.007599 52.0 79.9561 153.0 85.325302 57.0 89.038399 351.0 91.017799 125.0 93.033302 87.0 96.776398 109.0 96.781898 90.0 107.012497 105.0 119.0485 65.0 121.028198 95.0 123.0438 111.0 133.028198 187.0 135.007095 134.0 161.022202 71.0 174.886002 58.0 177.003799 92.0 177.018402 999.0 177.055099 82.0 184.875595 69.0 185.874893 106.0 186.872696 89.0 202.886002 101.0 220.844696 296.0 220.988602 78.0 221.008896 907.0 221.045395 144.0 221.082397 137.0 221.117905 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349089 PEPMASS=413.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 70.0795 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:4543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349089 SCANS=27550 59.012798 590.0 71.012802 468.0 73.028702 147.0 74.023697 743.0 74.833199 88.0 85.028397 218.0 87.007896 99.0 88.039497 166.0 89.023399 857.0 101.023399 288.0 113.023399 369.0 114.055099 143.0 119.033997 175.0 124.039398 121.0 126.018799 256.0 127.050301 257.0 128.034393 999.0 130.086594 153.0 131.034195 150.0 145.060898 172.0 149.0448 129.0 171.076996 683.0 185.054993 186.0 189.066498 246.0 222.292801 139.0 223.108902 296.0 230.066803 177.0 241.119293 124.0 242.115204 137.0 251.103104 494.0 267.140198 109.0 289.116913 126.0 298.142212 264.0 323.123901 197.0 325.113495 129.0 395.194397 110.0 413.112091 169.0 413.211792 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349090 PEPMASS=795.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 436.1364 Da; putative annotation: N/A; putative formula: C34H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349090 SCANS=27551 72.991699 112.0 109.028099 10.0 123.0438 44.0 133.028198 22.0 135.0439 757.0 136.047607 22.0 149.059494 12.0 161.0233 999.0 161.059204 33.0 162.026993 29.0 179.034103 247.0 179.070099 126.0 197.044693 364.0 198.048599 11.0 205.049896 251.0 223.059799 98.0 359.077087 50.0 403.101807 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349091 PEPMASS=368.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 193.9458 Da; putative annotation: N/A; putative formula: C3H2N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:7264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349091 SCANS=27552 57.033001 56.0 59.012299 355.0 71.012299 183.0 71.177399 14.0 72.991501 67.0 73.027802 33.0 75.003197 19.0 75.007202 182.0 78.957497 135.0 85.022301 28.0 85.027901 432.0 87.007301 84.0 89.022697 50.0 90.009003 14.0 95.012199 150.0 96.967598 21.0 99.007103 193.0 101.022598 16.0 103.001801 39.0 104.908798 17.0 110.973999 51.0 112.014603 48.0 113.022697 812.0 115.001801 52.0 117.017601 82.0 118.902702 210.0 121.027702 48.0 124.005203 23.0 129.017303 58.0 135.029099 23.0 156.927002 69.0 156.962402 24.0 157.012497 31.0 164.070099 15.0 171.100906 22.0 175.022797 100.0 191.066498 41.0 193.082596 170.0 197.004501 36.0 204.963196 29.0 210.998993 24.0 309.093903 83.0 368.970001 400.0 369.020203 79.0 369.114014 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349092 PEPMASS=515.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 286.0719 Da; putative annotation: N/A; putative formula: C11H15N2O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349092 SCANS=27553 64.950996 34.0 78.946198 16.0 78.957497 706.0 78.971901 13.0 96.967903 299.0 135.029404 77.0 138.978699 18.0 150.978607 39.0 167.019196 82.0 173.9646 123.0 192.989197 19.0 210.999405 84.0 346.05481 27.0 347.037292 999.0 348.040405 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349093 PEPMASS=255.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4-hydroxy-3,5-dimethoxybenzoate (delta mass: 44.0518 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349093 SCANS=27554 54.118 11.0 55.8894 13.0 57.033501 18.0 58.071201 13.0 58.427101 12.0 59.012798 23.0 66.674797 12.0 71.049301 16.0 73.028 18.0 85.064598 21.0 87.043999 30.0 97.590401 14.0 98.954697 24.0 111.080704 22.0 112.394997 13.0 123.080002 14.0 151.112 25.0 153.091599 19.0 154.062607 18.0 155.070694 13.0 167.106796 31.0 167.143295 188.0 174.078201 16.0 182.060501 16.0 183.0672 37.0 185.070099 19.0 193.122696 48.0 197.067596 13.0 197.084595 159.0 211.052597 96.0 211.072601 24.0 211.133804 223.0 211.168106 17.0 212.058594 28.0 212.107803 362.0 213.065704 40.0 220.2771 24.0 220.301697 26.0 225.066605 438.0 226.074493 570.0 227.081299 57.0 227.118301 52.0 237.111801 35.0 239.0811 28.0 240.090393 460.0 254.105194 36.0 255.064896 33.0 255.113907 999.0 255.160995 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349094 PEPMASS=572.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 423.226 Da; putative annotation: N/A; putative formula: C25H34N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D2:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349094 SCANS=27555 51.306702 11.0 51.602501 13.0 59.0131 143.0 60.258202 11.0 71.013199 159.0 75.8508 13.0 85.0289 27.0 89.024002 363.0 101.024101 88.0 113.024597 49.0 119.034798 16.0 125.0243 115.0 125.097099 15.0 131.035202 116.0 148.375504 15.0 149.045502 151.0 152.995499 20.0 187.0979 24.0 191.056198 73.0 235.170502 999.0 261.874786 16.0 280.173187 17.0 293.088287 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349095 PEPMASS=527.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 226.1203 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_C1:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349095 SCANS=27556 50.677799 27.0 58.1236 29.0 59.0131 211.0 59.770599 31.0 69.181999 34.0 71.013397 90.0 73.0289 77.0 74.057297 32.0 83.013397 83.0 84.1399 32.0 85.007401 34.0 88.177803 31.0 92.505203 30.0 97.676003 31.0 98.751801 37.0 101.024002 98.0 123.008904 62.0 124.016502 329.0 125.0243 97.0 138.032303 67.0 139.0401 999.0 139.050797 61.0 139.113297 127.0 165.092407 125.0 181.123795 141.0 183.103104 238.0 225.112198 75.0 243.122406 38.0 244.922394 36.0 252.890793 39.0 517.508301 40.0 527.20813 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349096 PEPMASS=285.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 15.9928 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349096 SCANS=27557 59.012299 341.0 71.012299 109.0 75.007103 164.0 78.957603 100.0 85.027901 357.0 87.007202 56.0 89.022903 59.0 95.0121 120.0 96.007301 224.0 99.006897 199.0 99.924202 93.0 100.902199 63.0 109.027702 346.0 110.023003 59.0 113.022697 770.0 113.033096 80.0 113.042801 64.0 114.017799 94.0 114.054497 189.0 116.926498 110.0 117.017197 88.0 124.0056 438.0 127.049599 143.0 128.033798 410.0 129.017807 83.0 135.029404 951.0 153.065201 147.0 154.012802 121.0 167.020401 62.0 171.040207 292.0 171.075699 999.0 175.022903 133.0 182.024094 69.0 182.044006 52.0 203.0495 56.0 207.911102 111.0 222.010803 72.0 225.087601 50.0 242.015594 54.0 242.111694 61.0 251.065094 156.0 268.091888 308.0 284.267792 190.0 284.934113 293.0 285.016998 66.0 285.059387 273.0 285.104614 52.0 285.1409 332.0 285.205109 172.0 285.268707 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349097 PEPMASS=529.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 176.0324 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349097 SCANS=27558 56.405399 10.0 58.792702 11.0 59.012402 45.0 64.370499 10.0 67.0177 19.0 71.012604 67.0 72.991798 15.0 74.3964 10.0 75.0075 14.0 85.028099 94.0 87.007301 18.0 89.023201 13.0 91.806602 12.0 93.033203 111.0 95.012497 31.0 97.028297 14.0 99.0075 23.0 111.0438 45.0 113.023201 111.0 115.002098 14.0 117.018402 11.0 129.017899 14.0 133.028503 29.0 135.044006 600.0 137.0233 68.0 139.776001 10.0 145.060898 19.0 155.033905 68.0 161.023605 224.0 173.0448 862.0 173.060196 26.0 174.439804 12.0 175.024002 30.0 177.055496 16.0 179.034195 999.0 184.810394 11.0 191.055405 478.0 191.072693 21.0 203.034195 20.0 228.4646 11.0 255.066498 19.0 260.8573 11.0 311.077911 19.0 321.229797 13.0 335.077087 67.0 337.055603 37.0 353.086792 98.0 355.066803 65.0 511.107788 19.0 529.1203 388.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349098 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349098 SCANS=27559 57.033501 387.0 59.012798 334.0 71.012802 116.0 72.991997 179.0 73.028603 226.0 79.956299 72.0 83.012703 154.0 83.049103 712.0 85.028297 150.0 87.007698 999.0 95.049004 93.0 97.028297 107.0 97.065201 187.0 99.007896 101.0 99.044098 157.0 101.023102 85.0 109.028603 97.0 109.064796 97.0 111.0439 130.0 111.080597 83.0 113.023399 87.0 113.0597 116.0 121.064697 118.0 123.043602 112.0 123.080498 123.0 125.059502 115.0 127.039001 549.0 137.059494 105.0 137.096207 138.0 139.075394 153.0 151.075699 97.0 153.054596 84.0 163.0755 97.0 163.112 142.0 167.070602 116.0 179.107101 82.0 181.122696 83.0 207.1026 156.0 219.316101 250.0 225.076508 92.0 225.112793 254.0 251.093002 91.0 255.031693 654.0 255.083801 73.0 269.103088 357.0 269.138397 103.0 295.118988 77.0 313.036987 232.0 313.091888 431.0 313.129486 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349099 PEPMASS=467.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 124.0883 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:5539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349099 SCANS=27560 53.862801 115.0 57.253201 126.0 59.013199 565.0 69.737297 113.0 71.013298 598.0 84.498299 128.0 89.024101 999.0 96.852303 135.0 101.0242 243.0 113.0243 277.0 119.034897 305.0 123.081497 157.0 164.5112 137.0 169.476898 133.0 170.552597 122.0 179.020798 158.0 181.679092 159.0 191.428696 132.0 197.032104 138.0 197.252197 136.0 217.014008 172.0 234.969101 132.0 293.814697 151.0 300.406403 166.0 331.840302 156.0 421.207886 169.0 430.559814 138.0 445.893311 160.0 459.138489 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349100 PEPMASS=1439.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 720.4918 Da; putative annotation: N/A; putative formula: C40H68N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:6445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349100 SCANS=27561 152.9953 65.0 171.005905 22.0 227.032501 10.0 253.217499 999.0 255.233093 394.0 391.2258 24.0 465.262299 18.0 483.273102 34.0 719.487915 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349101 PEPMASS=446.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 79.1723 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349101 SCANS=27562 58.935799 32.0 60.609699 33.0 68.128197 34.0 69.909698 37.0 73.080498 33.0 74.019302 64.0 74.023399 917.0 79.9562 95.0 81.608704 38.0 83.423401 34.0 88.986603 38.0 95.751297 34.0 96.958801 91.0 97.632401 39.0 109.512497 40.0 130.405396 38.0 134.036102 153.0 149.059906 485.0 153.430603 37.0 169.999802 35.0 173.060196 339.0 174.955704 359.0 178.576401 40.0 200.9646 55.0 209.028305 40.0 217.050598 278.0 217.654999 40.0 367.118988 87.0 446.232208 44.0 446.292114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349102 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one (delta mass: 54.4126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:10720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349102 SCANS=27563 108.020897 421.0 109.022499 18.0 113.025497 28.0 134.033905 10.0 162.033997 101.0 163.053299 88.0 165.042206 999.0 166.046005 84.0 167.039001 23.0 167.059097 23.0 175.027695 58.0 177.019302 35.0 177.043701 70.0 178.0504 100.0 179.057007 12.0 213.054703 77.0 217.095993 39.0 261.058685 57.0 262.077087 64.0 273.072113 131.0 332.114594 32.0 335.126007 32.0 339.047913 32.0 339.079102 137.0 340.072601 130.0 341.021912 65.0 341.039886 137.0 341.074799 33.0 342.117706 243.0 343.059814 74.0 343.100311 443.0 344.104614 138.0 344.133087 114.0 345.072296 65.0 345.1073 99.0 345.127686 33.0 345.162506 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349103 PEPMASS=945.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 83.9524 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ma_neg:scan:10833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349103 SCANS=27564 67.946297 14.0 74.407898 16.0 78.958 63.0 88.2472 15.0 94.458199 16.0 96.9683 29.0 100.788597 16.0 100.797096 17.0 135.021896 19.0 152.994095 166.0 193.412201 16.0 222.998901 110.0 241.009796 525.0 259.019592 45.0 281.246002 999.0 297.036407 93.0 365.338806 143.0 417.237396 189.0 579.289978 189.0 597.299805 48.0 861.542114 180.0 945.62677 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349104 PEPMASS=505.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 326.1518 Da; putative annotation: N/A; putative formula: C20H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098496_n:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349104 SCANS=27565 50.176899 24.0 56.5965 28.0 56.9636 21.0 59.009701 34.0 59.012402 419.0 61.532501 23.0 71.012199 122.0 73.027802 62.0 73.822197 27.0 79.9562 38.0 81.400101 24.0 83.048401 30.0 85.027901 84.0 87.007401 64.0 87.043701 30.0 89.022903 66.0 96.958504 111.0 96.968498 29.0 97.028198 29.0 99.043602 40.0 101.022797 117.0 103.9814 26.0 113.023201 70.0 125.095398 30.0 129.702698 26.0 131.746902 28.0 131.843597 26.0 141.054703 27.0 144.488907 27.0 161.044601 157.0 163.060593 52.0 169.520798 28.0 171.100693 31.0 181.049393 42.0 187.096802 31.0 199.640198 32.0 297.149597 999.0 313.167206 71.0 409.184387 35.0 426.911499 28.0 459.223206 155.0 477.200806 64.0 505.225311 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349105 PEPMASS=776.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 597.4976 Da; putative annotation: N/A; putative formula: C36H63N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H6_neg2_BR1:scan:6588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349105 SCANS=27566 59.012199 123.0 69.081497 530.0 69.0858 563.0 71.012497 103.0 73.612999 42.0 77.560097 44.0 81.173698 54.0 89.022903 247.0 97.2659 93.0 101.022903 134.0 113.022598 105.0 119.0336 179.0 119.7854 43.0 121.418404 40.0 143.033905 80.0 161.044403 59.0 179.055801 155.0 222.910004 52.0 247.384003 45.0 251.221695 40.0 290.91449 46.0 326.270111 364.0 437.589691 44.0 568.501587 61.0 730.548279 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349106 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_157NEG:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349106 SCANS=27567 60.1745 75.0 71.014198 127.0 72.227402 83.0 73.915802 69.0 74.154503 80.0 74.363899 88.0 79.459801 82.0 85.030098 155.0 100.837502 92.0 101.024902 247.0 107.051102 558.0 111.312698 87.0 113.025101 199.0 113.807198 84.0 149.723801 80.0 151.041397 999.0 161.046906 198.0 163.615799 92.0 167.924194 90.0 173.466705 92.0 222.949997 91.0 225.131302 86.0 313.096588 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349107 PEPMASS=160.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.8222 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349107 SCANS=27568 61.988201 74.0 65.9991 67.0 91.018997 999.0 92.0224 320.0 92.996101 114.0 123.080704 65.0 134.024994 174.0 135.028503 126.0 142.9935 95.0 158.500504 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349108 PEPMASS=349.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl orsellincarboxylate (delta mass: 168.1277 Da; putative annotation: N/A; putative formula: C9H16N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-01:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349108 SCANS=27569 59.0131 111.0 86.0606 43.0 94.065903 31.0 96.9599 100.0 109.065903 39.0 120.081802 632.0 121.085197 75.0 124.076698 326.0 130.087204 23.0 134.061203 57.0 134.097702 30.0 136.076706 36.0 138.092407 80.0 148.076797 349.0 149.0802 30.0 150.092606 49.0 152.071701 122.0 157.087204 24.0 162.092407 40.0 164.071793 136.0 166.087296 27.0 181.050995 69.0 193.074402 121.0 194.082794 24.0 225.064697 26.0 230.155304 162.0 231.158905 33.0 245.130096 38.0 245.166107 110.0 255.150696 49.0 256.134613 186.0 257.138794 40.0 257.16629 58.0 259.181885 131.0 260.185486 38.0 263.105713 66.0 271.145813 29.0 273.161194 999.0 274.164703 218.0 287.176605 41.0 289.156494 37.0 291.172791 35.0 307.09549 110.0 317.151093 349.0 318.154388 89.0 348.248901 40.0 349.132812 63.0 349.178802 392.0 349.201691 73.0 349.250305 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349109 PEPMASS=517.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309375 Caffeic acid hexoside (delta mass: 176.0467 Da; putative annotation: N/A; putative formula: C4H9N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349109 SCANS=27570 133.028305 12.0 134.036102 72.0 135.0439 984.0 136.047501 15.0 146.023697 10.0 160.015503 43.0 161.023407 73.0 175.039093 120.0 178.026398 21.0 179.033997 999.0 180.037598 24.0 193.049805 67.0 337.092987 37.0 341.08609 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349110 PEPMASS=585.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 406.3093 Da; putative annotation: N/A; putative formula: C26H46O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349110 SCANS=27571 51.750301 85.0 55.018002 98.0 56.565201 83.0 57.033501 70.0 59.012901 917.0 59.039902 88.0 71.013 593.0 73.028702 109.0 76.483398 80.0 83.013397 104.0 85.028999 354.0 89.023903 464.0 92.988297 92.0 93.959396 85.0 99.008797 98.0 101.024002 584.0 102.294998 91.0 113.0243 326.0 119.035004 257.0 143.036301 105.0 179.0569 105.0 232.195694 106.0 255.533905 95.0 287.542389 98.0 342.901215 127.0 403.305206 377.0 565.359924 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349111 PEPMASS=499.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:7332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349111 SCANS=27572 68.218697 49.0 69.183701 433.0 95.048798 109.0 96.779404 174.0 97.064697 195.0 117.033203 133.0 117.323601 42.0 133.109207 50.0 145.027603 122.0 155.692398 53.0 163.001297 51.0 165.018402 98.0 179.033798 58.0 202.997299 69.0 205.013504 279.0 207.029099 762.0 215.091904 57.0 249.076599 183.0 272.344513 53.0 283.264587 121.0 293.690613 44.0 333.790802 48.0 453.265015 102.0 497.255707 53.0 499.273712 999.0 499.344604 67.0 499.415497 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349112 PEPMASS=843.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 210.0172 Da; putative annotation: N/A; putative formula: C10H10OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:7189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349112 SCANS=27573 52.796001 42.0 52.984001 53.0 54.307598 45.0 59.885899 57.0 62.8008 54.0 68.016098 53.0 74.783798 56.0 77.816704 61.0 88.141701 62.0 91.912003 116.0 91.914597 96.0 108.960197 57.0 128.671997 57.0 129.082397 65.0 131.190002 64.0 135.260498 56.0 141.249695 53.0 143.395905 57.0 169.014297 92.0 179.270203 61.0 209.008896 70.0 214.882599 66.0 217.014206 116.0 231.029694 82.0 232.262497 67.0 249.040802 125.0 257.008698 141.0 259.996002 93.0 273.004303 77.0 274.012512 97.0 275.019806 709.0 280.944702 62.0 286.983398 66.0 300.998596 999.0 302.002197 111.0 347.004913 80.0 444.329987 71.0 490.94931 67.0 508.459808 77.0 535.036621 71.0 836.599976 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349113 PEPMASS=243.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 57.0211 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349113 SCANS=27574 56.0126 11.0 64.015297 12.0 74.023399 118.0 80.629303 11.0 82.028297 24.0 91.802803 12.0 95.500999 10.0 100.002602 250.0 115.492302 11.0 116.049301 115.0 142.065002 999.0 146.959503 61.0 156.080597 22.0 163.038803 13.0 163.076004 19.0 168.044296 91.0 199.086807 89.0 243.077698 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349114 PEPMASS=344.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 93.944 Da; putative annotation: N/A; putative formula: H-1O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_B:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349114 SCANS=27575 79.956703 16.0 80.9645 27.0 92.927696 154.0 94.924797 150.0 96.921898 17.0 96.9599 93.0 124.007103 75.0 124.015404 18.0 145.061905 41.0 154.918793 46.0 164.038895 11.0 166.018005 898.0 167.021103 999.0 168.024704 26.0 176.900497 21.0 180.087799 35.0 187.072601 143.0 187.108597 57.0 187.999802 70.0 188.075302 18.0 218.011093 48.0 223.976807 94.0 224.023804 10.0 224.979706 77.0 226.9767 19.0 246.961304 18.0 286.060394 156.0 286.97229 41.0 305.917603 16.0 307.115204 11.0 308.043213 21.0 344.019287 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349115 PEPMASS=715.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 536.3019 Da; putative annotation: N/A; putative formula: C26H48O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349115 SCANS=27576 52.573898 79.0 58.367802 80.0 59.013 999.0 65.340599 85.0 69.875702 81.0 71.0131 484.0 73.028603 87.0 73.481499 76.0 84.361397 87.0 85.028603 176.0 86.924004 78.0 88.068497 79.0 89.023697 413.0 97.669098 77.0 101.023697 389.0 110.758598 99.0 113.023804 518.0 118.9711 77.0 119.034302 111.0 145.029099 116.0 161.045395 96.0 162.031906 224.0 177.056107 158.0 217.377106 84.0 225.798599 87.0 261.346405 93.0 335.719086 106.0 358.936188 92.0 579.84967 91.0 601.684509 107.0 611.343201 510.0 629.358276 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349116 PEPMASS=259.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA285153 Albuterol|Salbutamol|4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol (delta mass: 21.0445 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_3-neg:scan:3220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349116 SCANS=27577 83.068001 23.0 85.094498 11.0 97.117203 40.0 98.050697 15.0 99.139801 26.0 111.112999 13.0 113.105202 25.0 125.028198 18.0 126.070297 14.0 127.137703 20.0 128.088593 17.0 129.029999 23.0 141.214401 27.0 142.201004 24.0 143.017105 60.0 154.101593 12.0 155.127106 21.0 156.127808 14.0 157.125305 11.0 158.0737 15.0 159.138107 14.0 170.115707 13.0 184.256302 11.0 185.097107 56.0 186.122299 14.0 187.118301 31.0 194.183304 20.0 195.168594 37.0 196.168701 61.0 197.153305 93.0 199.146698 29.0 211.1754 17.0 212.169296 81.0 213.134598 132.0 214.153305 82.0 215.164703 129.0 216.109604 26.0 222.169693 17.0 223.115997 27.0 229.296707 25.0 231.342896 19.0 237.369904 27.0 238.153595 122.0 239.168701 152.0 240.152298 370.0 241.157303 999.0 242.219803 22.0 244.257294 28.0 258.195007 156.0 259.183197 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349117 PEPMASS=309.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maclurin (delta mass: 47.9973 Da; putative annotation: N/A; putative formula: C4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349117 SCANS=27578 61.807598 14.0 62.0961 17.0 65.001801 50.0 81.682999 15.0 83.012199 49.0 104.952797 29.0 107.012497 130.0 109.028198 34.0 118.599098 19.0 121.028397 127.0 124.015701 22.0 125.023201 72.0 135.0439 41.0 151.002502 715.0 161.0233 519.0 161.036804 25.0 165.018997 38.0 165.579803 21.0 169.013199 26.0 172.938797 26.0 174.955002 36.0 177.018005 35.0 178.947906 23.0 187.000198 37.0 199.037399 162.0 223.037506 67.0 225.016296 70.0 235.729004 17.0 265.047699 61.0 267.027191 22.0 291.028198 38.0 309.037903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349118 PEPMASS=337.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 8.1376 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349118 SCANS=27579 79.952103 28.0 94.9786 79.0 96.957001 18.0 138.0495 23.0 227.034698 14.0 243.025803 14.0 271.0242 104.0 283.257507 23.0 284.031494 74.0 299.018097 999.0 313.038391 55.0 314.04129 553.0 319.182709 23.0 329.060303 154.0 337.196686 365.0 337.315399 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349119 PEPMASS=699.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 520.3257 Da; putative annotation: N/A; putative formula: C37H45P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349119 SCANS=27580 58.005501 10.0 59.012001 11.0 59.013302 137.0 69.675903 33.0 69.677902 24.0 71.011398 16.0 71.013496 133.0 73.029099 35.0 78.918602 12.0 80.964996 15.0 83.013702 55.0 85.029404 52.0 87.008698 72.0 89.024498 217.0 94.463501 10.0 96.874496 15.0 97.029701 35.0 99.009003 20.0 101.024597 265.0 111.045303 12.0 113.024597 159.0 116.928802 21.0 119.035202 86.0 125.024498 75.0 133.050903 20.0 139.040405 10.0 143.034897 72.0 153.316498 11.0 161.0457 156.0 169.0513 19.0 179.056396 72.0 181.048492 52.0 199.098007 12.0 209.118393 15.0 235.082596 293.0 247.082901 11.0 253.093002 150.0 253.217102 47.0 255.233307 999.0 263.441101 11.0 265.147888 21.0 280.077301 11.0 288.252808 10.0 397.135498 701.0 415.146393 330.0 489.566895 11.0 603.446777 13.0 653.376282 119.0 659.133118 10.0 699.324707 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349120 PEPMASS=403.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.0259 Da; putative annotation: N/A; putative formula: C4H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2A:scan:3874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349120 SCANS=27581 54.615898 55.0 68.630203 60.0 69.483002 56.0 71.013397 98.0 79.275002 56.0 89.024101 366.0 90.0271 74.0 91.028099 124.0 101.023903 184.0 108.899399 74.0 116.971901 86.0 119.034302 203.0 121.038597 79.0 125.901604 64.0 131.555695 63.0 141.016205 201.0 151.502502 61.0 152.024506 61.0 173.226807 62.0 173.462296 653.0 179.055603 79.0 180.058304 80.0 181.060196 94.0 184.296494 60.0 296.542694 72.0 341.107391 119.0 342.111298 87.0 343.113708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349121 PEPMASS=731.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 552.3138 Da; putative annotation: N/A; putative formula: C39H40N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349121 SCANS=27582 55.0186 31.0 59.013302 895.0 60.371201 31.0 64.603798 28.0 71.009697 42.0 71.013397 437.0 71.333298 28.0 73.0289 91.0 74.597397 47.0 83.013603 63.0 85.029198 163.0 85.033401 28.0 87.0084 54.0 89.0242 436.0 101.0243 413.0 112.734398 30.0 113.024498 228.0 119.034698 204.0 143.034897 89.0 161.046005 127.0 179.056 176.0 183.011597 40.0 221.064102 44.0 222.925095 31.0 509.297211 321.0 671.241272 57.0 671.349182 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349122 PEPMASS=921.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 742.462 Da; putative annotation: N/A; putative formula: C38H66N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349122 SCANS=27583 52.295799 37.0 59.012901 395.0 62.027401 40.0 63.0438 35.0 71.0131 226.0 73.116402 39.0 81.3778 49.0 83.594498 39.0 85.0289 70.0 85.818604 41.0 89.023804 173.0 101.024002 265.0 113.0242 139.0 116.581001 41.0 119.0345 106.0 179.054092 61.0 187.799698 62.0 221.066193 49.0 291.18161 52.0 615.285828 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349123 PEPMASS=705.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 554.2205 Da; putative annotation: N/A; putative formula: C36H30N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349123 SCANS=27584 52.875099 72.0 59.014099 999.0 71.014297 626.0 73.029999 189.0 80.063499 90.0 85.0299 130.0 85.4049 86.0 89.024696 655.0 101.024696 531.0 112.986298 93.0 113.024902 436.0 119.035599 259.0 271.110291 347.0 291.116699 125.0 321.359192 91.0 348.899597 93.0 351.098114 92.0 384.137299 129.0 398.151398 305.0 399.160706 445.0 443.150299 221.0 483.300293 95.0 521.226379 142.0 539.231506 210.0 553.212402 117.0 565.213318 178.0 583.222412 437.0 615.252197 177.0 645.354797 237.0 659.228516 155.0 663.357788 437.0 673.236572 105.0 705.271606 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349124 PEPMASS=495.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.2733 Da; putative annotation: N/A; putative formula: C20H37N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349124 SCANS=27585 57.033699 162.0 59.013 188.0 67.018204 33.0 68.994797 124.0 71.0131 243.0 72.9925 116.0 73.028603 20.0 75.008102 678.0 83.013298 47.0 84.021202 29.0 85.028999 645.0 86.032402 48.0 87.0084 75.0 89.023903 26.0 92.050102 52.0 92.081398 11.0 95.013496 94.0 99.008499 96.0 103.003502 26.0 112.985703 74.0 113.024498 300.0 114.027496 42.0 115.003799 23.0 117.019203 37.0 149.072296 18.0 175.024796 88.0 176.028595 24.0 184.876495 18.0 193.062302 29.0 202.886597 17.0 317.211914 134.0 318.215515 363.0 319.219696 66.0 494.245087 67.0 495.297913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349125 PEPMASS=281.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Shikimic acid (delta mass: 108.0944 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:4277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349125 SCANS=27586 69.0336 71.0 71.017502 41.0 71.0513 31.0 85.069504 146.0 95.0532 166.0 110.0355 51.0 111.084198 26.0 113.021202 97.0 121.028801 87.0 121.065903 40.0 123.0457 188.0 123.0774 54.0 125.0653 27.0 125.101097 123.0 135.086594 21.0 139.038696 79.0 139.073898 201.0 147.067093 44.0 152.0849 150.0 163.113998 62.0 164.094803 47.0 165.126495 86.0 167.109406 32.0 175.106094 48.0 181.116898 66.0 183.090103 49.0 183.116898 132.0 189.124603 34.0 189.143097 17.0 191.106796 34.0 199.112106 52.0 200.902802 69.0 201.091797 52.0 201.1297 431.0 202.133102 69.0 207.137405 123.0 219.138702 333.0 222.1241 36.0 233.118393 28.0 235.128799 37.0 235.142899 19.0 237.147003 150.0 238.150803 56.0 245.120102 134.0 251.127304 241.0 261.101288 20.0 263.12619 247.0 264.130096 79.0 281.140808 999.0 281.249908 764.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349126 PEPMASS=528.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 379.163 Da; putative annotation: N/A; putative formula: C19H25NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349126 SCANS=27587 50.5005 37.0 59.012199 999.0 59.543701 38.0 61.9865 74.0 70.779503 34.0 71.012199 620.0 73.027702 202.0 78.624802 39.0 80.103699 39.0 85.027802 104.0 87.007103 266.0 87.043602 51.0 89.022598 329.0 101.022903 428.0 113.022598 161.0 115.0383 50.0 131.033295 95.0 138.645996 39.0 143.0336 82.0 191.492203 39.0 253.249695 45.0 322.132996 50.0 468.18869 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349127 PEPMASS=437.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 256.073 Da; putative annotation: N/A; putative formula: C7H16N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349127 SCANS=27588 57.544102 15.0 61.101898 15.0 67.103302 19.0 92.064499 29.0 105.598801 17.0 110.759399 17.0 114.458801 17.0 114.468102 17.0 125.0243 500.0 152.995407 45.0 163.040695 37.0 164.048203 22.0 181.050903 24.0 227.109695 18.0 255.065506 113.0 265.945099 21.0 271.098297 77.0 291.10141 84.0 307.134003 187.0 309.11261 22.0 311.093292 73.0 349.145508 152.0 351.122314 41.0 369.221497 26.0 393.134705 616.0 437.124207 999.0 437.21051 38.0 437.260406 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349128 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349128 SCANS=27589 59.009899 85.0 59.013802 90.0 71.013496 412.0 72.992897 79.0 75.008202 166.0 85.023102 77.0 85.029602 366.0 87.008301 337.0 89.0233 999.0 93.0326 102.0 95.012703 101.0 97.028099 132.0 99.008797 156.0 101.025101 420.0 102.997704 151.0 103.004799 460.0 108.020699 127.0 109.0271 270.0 109.034401 156.0 110.024399 125.0 111.004799 131.0 111.011497 207.0 113.026001 375.0 119.033699 287.0 123.008301 95.0 123.045403 180.0 125.024902 201.0 129.0186 280.0 135.045395 132.0 137.025101 146.0 150.033295 73.0 151.042892 98.0 153.020004 204.0 161.019699 176.0 161.030396 285.0 161.042603 128.0 163.039703 120.0 167.031006 89.0 173.042603 85.0 175.027802 79.0 179.047607 94.0 179.059296 152.0 183.028595 94.0 191.020203 117.0 191.056793 243.0 193.035004 159.0 195.055405 82.0 215.000198 92.0 301.001312 134.0 341.114899 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349129 PEPMASS=675.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 500.3512 Da; putative annotation: N/A; putative formula: C32H52S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349129 SCANS=27590 57.033001 55.0 59.012501 458.0 71.012299 160.0 72.9916 116.0 73.027901 32.0 83.012497 30.0 85.023003 25.0 85.028099 585.0 87.007202 150.0 89.022903 99.0 91.801598 71.0 95.012398 144.0 99.007698 38.0 101.023003 86.0 103.002098 56.0 103.038002 20.0 111.0075 80.0 111.014198 20.0 113.023003 999.0 113.031197 23.0 115.0019 43.0 115.7136 18.0 117.017899 196.0 119.033401 31.0 123.043503 26.0 125.023201 23.0 129.018005 54.0 133.028107 67.0 134.036102 46.0 135.0439 679.0 135.054199 24.0 139.002701 30.0 147.007507 18.0 147.028198 23.0 151.038605 31.0 161.011093 29.0 161.023407 359.0 175.023697 61.0 179.033905 360.0 197.044403 115.0 237.055603 46.0 277.217102 131.0 307.218903 18.0 309.039093 43.0 327.049591 37.0 423.326599 341.0 424.329712 35.0 467.316193 29.0 636.547974 18.0 675.37323 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349130 PEPMASS=740.525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 179.0366 Da; putative annotation: N/A; putative formula: C4H9N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349130 SCANS=27591 70.058502 12.0 78.957901 19.0 140.011505 74.0 196.037796 53.0 253.217896 23.0 255.233307 107.0 279.232697 999.0 281.248291 999.0 305.248291 84.0 307.264801 41.0 478.295013 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349131 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 108.0936 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A12:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349131 SCANS=27592 57.054901 122.0 59.0131 561.0 59.862202 127.0 60.171902 126.0 71.0131 115.0 83.055603 129.0 89.023804 173.0 107.077202 144.0 113.024002 138.0 123.452698 144.0 139.883194 148.0 149.580795 127.0 207.139999 162.0 209.117996 274.0 248.616394 160.0 269.139587 999.0 336.90451 166.0 344.784607 161.0 350.215698 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349132 PEPMASS=280.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 62.05 Da; putative annotation: N/A; putative formula: C6H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:C18_RH2O_NEG_3:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349132 SCANS=27593 67.077499 85.0 78.262901 86.0 102.033798 125.0 103.649498 94.0 116.049797 126.0 184.038895 135.0 218.024399 105.0 221.064606 304.0 221.414093 116.0 221.436295 224.0 234.072296 233.0 236.088104 999.0 237.843704 91.0 279.856812 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349133 PEPMASS=557.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 54.0028 Da; putative annotation: N/A; putative formula: C3H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096847_n:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349133 SCANS=27594 59.012402 287.0 71.012497 87.0 71.048203 32.0 71.473503 31.0 83.646797 34.0 85.027901 49.0 89.023102 180.0 97.028099 105.0 101.023102 180.0 113.023399 50.0 119.033699 58.0 225.092194 107.0 308.341888 41.0 309.114197 175.0 329.141815 48.0 489.177185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349134 PEPMASS=625.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 332.1399 Da; putative annotation: N/A; putative formula: C16H29OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:48_b3t4_Pbt:scan:3525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349134 SCANS=27595 50.6017 28.0 53.2929 27.0 65.6632 27.0 69.8386 24.0 71.012901 64.0 80.553398 26.0 89.678596 27.0 179.108093 97.0 187.289398 31.0 207.137497 36.0 219.175293 32.0 220.146896 214.0 221.154404 740.0 230.715195 40.0 236.105301 999.0 280.678589 28.0 293.176086 198.0 309.171692 39.0 427.399292 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349135 PEPMASS=266.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 114.0681 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349135 SCANS=27596 78.966904 13.0 80.049103 32.0 94.028397 195.0 96.958801 34.0 107.036301 38.0 108.044098 172.0 110.023102 15.0 122.023399 999.0 122.059799 63.0 124.039001 23.0 124.0756 19.0 133.052002 11.0 134.059692 39.0 140.106995 12.0 147.031403 17.0 152.070801 54.0 164.107697 13.0 176.107193 126.0 178.123001 17.0 190.086899 29.0 193.110199 727.0 208.099106 10.0 222.113205 17.0 266.14209 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349136 PEPMASS=800.591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 621.5344 Da; putative annotation: N/A; putative formula: C39H67N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:9730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349136 SCANS=27597 59.0126 999.0 69.059898 948.0 71.012604 382.0 72.739502 73.0 78.957901 862.0 83.8451 97.0 85.028099 135.0 89.0233 242.0 96.775803 195.0 96.782097 196.0 99.9245 323.0 101.0233 196.0 108.126099 79.0 110.163597 83.0 113.023003 113.0 115.919502 170.0 119.033501 160.0 144.506302 79.0 179.054794 135.0 179.890701 100.0 196.894699 138.0 253.253906 122.0 279.232605 159.0 299.260315 102.0 387.115997 104.0 488.200714 98.0 528.585022 99.0 574.521423 219.0 740.375671 144.0 754.585571 913.0 755.56781 112.0 800.420776 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349137 PEPMASS=346.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 117.1123 Da; putative annotation: N/A; putative formula: C2H11N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349137 SCANS=27598 78.957397 999.0 78.970497 20.0 89.022797 104.0 96.967903 460.0 124.0056 44.0 135.029404 161.0 138.978394 26.0 150.978302 56.0 192.988907 28.0 199.035904 33.0 210.999405 102.0 242.078003 12.0 255.929596 13.0 346.122009 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349138 PEPMASS=1231.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 1052.5233 Da; putative annotation: N/A; putative formula: C56H68N12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349138 SCANS=27599 55.018002 41.0 57.0336 44.0 58.615002 31.0 59.012901 747.0 60.164299 27.0 66.387604 31.0 68.367798 60.0 71.0131 413.0 71.737503 30.0 73.028503 63.0 83.013397 53.0 85.028801 172.0 85.541901 32.0 86.847099 33.0 87.008003 46.0 89.023903 353.0 91.888298 42.0 91.893097 59.0 91.947098 30.0 95.013802 48.0 97.029198 39.0 99.008698 38.0 101.0242 371.0 106.456299 32.0 113.024101 249.0 119.034599 214.0 125.024696 59.0 129.275208 32.0 143.034698 56.0 151.660507 30.0 157.060699 31.0 161.045303 51.0 179.056 57.0 221.067093 113.0 231.870499 37.0 257.146912 40.0 441.661896 38.0 453.23291 110.0 551.389282 40.0 586.962524 44.0 615.286499 999.0 710.964722 39.0 756.830688 42.0 777.337524 181.0 884.313293 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349139 PEPMASS=194.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 42.833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_2_neg:scan:6215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349139 SCANS=27600 88.228699 16.0 97.085701 10.0 99.339401 40.0 107.917999 27.0 109.1035 38.0 115.614799 18.0 120.019699 25.0 123.184196 21.0 124.064598 25.0 125.101601 43.0 129.0345 50.0 131.017197 63.0 134.069504 11.0 135.085495 67.0 136.083801 18.0 136.991501 78.0 138.014893 37.0 139.218796 11.0 146.065796 25.0 149.026306 20.0 150.091293 88.0 151.049103 421.0 152.071793 102.0 153.126205 117.0 156.942307 33.0 160.923904 13.0 164.036194 52.0 165.098694 132.0 167.112305 181.0 176.873398 999.0 177.9888 109.0 179.072998 30.0 179.983505 20.0 194.027405 36.0 195.367798 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349140 PEPMASS=388.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 209.0461 Da; putative annotation: N/A; putative formula: C7H16NPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349140 SCANS=27601 57.041599 33.0 59.017399 999.0 59.0284 22.0 60.021198 66.0 71.014297 311.0 71.023804 48.0 72.016998 97.0 73.032799 24.0 89.024399 838.0 89.034302 364.0 90.031502 270.0 95.009697 28.0 101.025497 86.0 113.024902 467.0 119.0336 589.0 120.036903 156.0 161.048996 108.0 179.048996 152.0 179.069702 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349141 PEPMASS=293.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 156.0589 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS2_neg:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349141 SCANS=27602 77.039299 217.0 92.049698 186.0 94.065201 147.0 100.003998 320.0 113.026703 128.0 114.055801 90.0 119.051399 124.0 121.029099 999.0 122.032898 121.0 131.072601 143.0 136.077393 414.0 137.082001 108.0 148.062607 165.0 173.046494 145.0 232.110199 112.0 233.111496 181.0 245.0961 90.0 251.1026 214.0 293.126007 373.0 293.163513 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349142 PEPMASS=191.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 28.0245 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349142 SCANS=27603 69.636398 24.0 80.049202 38.0 90.033501 16.0 92.049301 52.0 96.778801 12.0 101.038597 12.0 102.033501 21.0 104.049004 18.0 105.020699 16.0 109.028297 35.0 118.028503 60.0 119.036102 12.0 120.007698 19.0 120.044098 47.0 121.015503 22.0 121.028 12.0 123.0438 38.0 132.044601 14.0 134.023499 17.0 134.059692 11.0 135.0439 17.0 137.023102 37.0 144.043594 13.0 145.028397 17.0 147.044098 24.0 148.039093 50.0 149.010895 75.0 150.018799 73.0 150.030807 14.0 151.039307 24.0 160.841705 14.0 162.018402 41.0 162.054901 10.0 163.026505 167.0 163.039001 18.0 164.034302 999.0 165.037292 13.0 173.023499 13.0 174.031296 52.0 175.026306 110.0 175.039398 86.0 176.034302 756.0 177.038101 14.0 189.042099 18.0 190.032593 13.0 190.050201 381.0 191.036606 12.0 191.0578 513.0 191.105606 10.0 191.143295 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349143 PEPMASS=397.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 234.1385 Da; putative annotation: N/A; putative formula: C11H23O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349143 SCANS=27604 52.216499 31.0 54.491001 30.0 55.992901 33.0 59.012501 192.0 61.4468 27.0 68.113602 124.0 71.012299 69.0 73.028099 56.0 89.023201 156.0 97.005402 35.0 101.022903 122.0 101.734398 28.0 103.038597 131.0 105.5541 33.0 112.810204 33.0 119.033401 86.0 145.049103 45.0 157.268204 30.0 163.060303 120.0 184.637894 42.0 197.154099 411.0 197.171295 53.0 263.142914 31.0 288.678314 31.0 306.776489 30.0 351.216492 44.0 361.2229 999.0 397.200592 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349144 PEPMASS=347.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 118.2928 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:3569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349144 SCANS=27605 78.958801 599.0 92.025902 36.0 96.668098 11.0 96.969597 329.0 134.031494 17.0 135.031799 444.0 138.981995 33.0 150.9814 84.0 177.041397 14.0 192.991592 44.0 211.001801 149.0 345.94751 13.0 347.040802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349145 PEPMASS=504.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 355.1391 Da; putative annotation: N/A; putative formula: C16H25N3O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349145 SCANS=27606 55.391499 99.0 71.013 173.0 71.448402 110.0 89.0233 679.0 101.023102 116.0 113.023399 161.0 114.817001 117.0 115.002502 210.0 128.0345 239.0 131.034195 183.0 132.029495 385.0 136.263199 117.0 144.393005 102.0 184.146103 122.0 198.076508 411.0 226.119598 999.0 227.103607 303.0 298.140198 484.0 299.124603 411.0 311.030914 110.0 327.132904 111.0 333.611694 107.0 342.129791 289.0 373.705414 114.0 414.150604 696.0 455.858002 146.0 477.761993 107.0 485.2099 124.0 504.180511 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349146 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 157.0991 Da; putative annotation: N/A; putative formula: C10H11N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:34_ALA_acid_H2O2_phosphite:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349146 SCANS=27607 55.394901 124.0 65.3573 117.0 120.045601 129.0 120.490402 122.0 122.037201 133.0 130.729507 132.0 133.065704 215.0 135.081406 135.0 155.931793 118.0 161.097305 142.0 166.085098 127.0 169.789993 129.0 171.102997 257.0 173.466599 243.0 201.413803 123.0 201.795502 133.0 221.967804 134.0 223.134399 158.0 247.134201 308.0 257.516815 126.0 263.165405 489.0 265.144592 355.0 287.165497 461.0 305.175995 999.0 315.211914 116.0 315.672089 120.0 323.18631 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349147 PEPMASS=257.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0109:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349147 SCANS=27608 78.958504 502.0 80.964699 11.0 96.959801 295.0 96.968803 20.0 110.985298 38.0 138.9711 17.0 225.007202 65.0 228.959793 10.0 257.033997 999.0 257.10321 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349148 PEPMASS=499.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 319.9801 Da; putative annotation: N/A; putative formula: C8H9N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349148 SCANS=27609 59.013901 999.0 70.613899 53.0 71.013901 134.0 85.0298 59.0 89.024399 160.0 101.024498 54.0 104.931396 50.0 129.510895 43.0 156.990494 183.0 179.050705 188.0 187.100006 64.0 188.081894 47.0 213.1539 195.0 226.001099 61.0 304.831909 161.0 339.464508 51.0 341.062897 842.0 452.477997 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349149 PEPMASS=644.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 303.1081 Da; putative annotation: N/A; putative formula: C12H13N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349149 SCANS=27610 55.196301 30.0 57.385601 31.0 59.013599 49.0 65.613701 31.0 71.013603 40.0 89.024399 143.0 91.7985 32.0 113.024399 233.0 119.035004 41.0 161.045807 162.0 162.849899 29.0 168.042801 42.0 173.516602 31.0 179.055893 229.0 221.065994 55.0 242.079803 999.0 302.100403 124.0 309.450714 33.0 338.455292 36.0 349.969391 29.0 562.75061 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349150 PEPMASS=729.598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 550.5419 Da; putative annotation: N/A; putative formula: C35H70N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:8800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349150 SCANS=27611 51.852501 14.0 59.012699 289.0 60.016102 25.0 61.016899 16.0 63.082901 13.0 71.012703 136.0 78.958099 94.0 80.032097 15.0 87.007797 17.0 89.023499 303.0 90.026802 73.0 91.027702 29.0 96.731102 32.0 99.300598 15.0 101.023598 250.0 102.026901 38.0 113.023804 92.0 114.027 22.0 119.034401 165.0 120.037804 24.0 121.038597 36.0 143.034698 53.0 144.038406 16.0 151.091705 14.0 152.995697 66.0 161.045593 38.0 179.056396 92.0 180.059402 26.0 181.059998 25.0 181.971405 14.0 201.241592 15.0 255.233002 28.0 281.248108 69.0 282.251312 33.0 283.264099 102.0 284.26651 17.0 309.279694 66.0 310.281708 20.0 311.295807 29.0 332.707001 16.0 419.255798 320.0 437.264709 113.0 445.271698 64.0 447.288696 33.0 465.299194 20.0 565.54187 19.0 567.544617 90.0 701.519104 59.0 724.215271 25.0 729.604492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349151 PEPMASS=421.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 78.0103 Da; putative annotation: N/A; putative formula: C5H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:4145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349151 SCANS=27612 51.5116 94.0 59.013 292.0 61.712898 68.0 65.517197 82.0 66.518402 81.0 70.032501 81.0 71.0131 401.0 71.567497 80.0 89.024002 578.0 93.794998 79.0 94.026802 90.0 95.013298 91.0 101.024101 167.0 108.171402 130.0 108.175201 85.0 111.008598 78.0 113.0242 137.0 118.832397 83.0 119.034897 213.0 122.425301 86.0 128.246994 86.0 133.132202 96.0 143.0354 97.0 145.029495 167.0 162.031601 143.0 165.055603 999.0 169.014496 89.0 177.055603 249.0 178.843903 106.0 183.836304 93.0 195.066193 431.0 204.923599 94.0 245.537292 100.0 260.37149 119.0 275.524994 96.0 331.067596 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349152 PEPMASS=711.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 356.111 Da; putative annotation: N/A; putative formula: C19H21N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349152 SCANS=27613 134.0383 112.0 148.748703 22.0 149.061798 104.0 173.535904 52.0 178.028595 71.0 193.021393 27.0 193.052307 999.0 194.055893 34.0 355.107513 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349153 PEPMASS=540.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 281.1725 Da; putative annotation: N/A; putative formula: C16H28NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m12:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349153 SCANS=27614 71.3386 141.0 73.035797 208.0 74.019699 104.0 78.954803 999.0 78.959099 47.0 79.953003 109.0 87.005898 184.0 87.053802 56.0 96.959 219.0 96.968803 639.0 99.018898 65.0 102.160896 48.0 113.034798 103.0 116.542198 63.0 119.0495 55.0 123.318398 42.0 124.006599 661.0 124.0392 104.0 125.034698 180.0 126.8918 43.0 127.050301 311.0 128.034607 365.0 130.061295 77.0 131.045502 82.0 134.0466 68.0 135.030197 51.0 141.065796 40.0 153.066193 49.0 166.061096 74.0 167.045105 95.0 180.065994 86.0 184.071701 331.0 185.055298 78.0 193.097107 66.0 237.089706 50.0 259.022491 108.0 273.037811 113.0 309.650787 54.0 314.266998 51.0 469.359406 59.0 492.17511 92.0 504.177795 58.0 522.183472 99.0 540.191772 673.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349154 PEPMASS=530.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 381.1419 Da; putative annotation: N/A; putative formula: C18H23NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E1:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349154 SCANS=27615 59.013199 799.0 71.013397 808.0 85.028999 198.0 89.024101 999.0 89.241501 163.0 101.024399 216.0 111.5271 157.0 125.024597 510.0 128.286407 189.0 131.034393 198.0 133.862701 138.0 142.051605 134.0 149.046204 148.0 151.691605 158.0 293.088104 281.0 349.04599 177.0 408.776611 216.0 448.833588 189.0 503.795685 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349155 PEPMASS=897.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 716.3774 Da; putative annotation: N/A; putative formula: C44H54N4OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_11:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349155 SCANS=27616 57.815102 23.0 59.012402 611.0 60.369801 25.0 71.012398 412.0 73.028 211.0 83.012497 79.0 85.028099 103.0 87.0075 72.0 89.023102 444.0 89.477402 29.0 95.427299 27.0 97.028 72.0 101.023102 999.0 103.038803 82.0 112.9842 41.0 113.023003 292.0 115.038902 86.0 119.033699 219.0 130.7323 30.0 131.033707 94.0 138.444595 34.0 143.034103 198.0 161.044403 64.0 163.061096 52.0 195.703598 27.0 199.679199 31.0 200.5466 27.0 205.070694 141.0 267.067291 28.0 328.360504 28.0 392.447113 38.0 610.209473 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349156 PEPMASS=581.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 239.9873 Da; putative annotation: N/A; putative formula: C7H5N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349156 SCANS=27617 50.8265 92.0 51.5495 114.0 59.012402 567.0 71.012299 509.0 85.028198 138.0 87.0075 164.0 89.022903 654.0 101.022697 335.0 113.023003 270.0 119.033302 218.0 124.503601 108.0 141.0914 584.0 145.804306 125.0 151.038696 127.0 155.068604 139.0 159.600204 118.0 181.085693 239.0 185.081497 999.0 217.049896 197.0 323.10321 144.0 359.029785 278.0 380.529785 126.0 395.006287 401.0 401.123993 154.0 484.456085 140.0 565.980896 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349157 PEPMASS=608.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 281.1936 Da; putative annotation: N/A; putative formula: C15H27N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:13721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349157 SCANS=27618 50.222401 24.0 53.358002 32.0 54.393101 25.0 60.896099 26.0 62.405701 27.0 70.419502 30.0 78.598099 33.0 81.012604 32.0 83.049896 135.0 91.667603 28.0 91.914398 85.0 93.431801 28.0 109.029503 64.0 112.985603 999.0 114.635201 30.0 115.9207 76.0 116.625999 31.0 116.928703 80.0 121.029503 161.0 130.944 116.0 147.044907 97.0 148.049194 28.0 152.480301 32.0 164.991699 36.0 168.380005 32.0 178.691498 31.0 183.442596 35.0 184.447098 33.0 189.598694 33.0 198.081497 31.0 205.0867 212.0 206.090393 52.0 247.957596 37.0 255.232407 60.0 257.132996 37.0 263.843506 36.0 271.227814 106.0 289.509491 34.0 295.22821 48.0 307.789886 38.0 327.125397 54.0 384.809906 39.0 473.894592 43.0 521.39093 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349158 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 302.1728 Da; putative annotation: N/A; putative formula: C15H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349158 SCANS=27619 55.018902 32.0 55.2118 26.0 59.013901 999.0 59.510502 25.0 67.474098 31.0 71.013901 206.0 73.029503 97.0 75.060699 27.0 83.013802 48.0 85.029503 150.0 89.024597 68.0 101.0243 108.0 105.055496 64.0 108.021797 673.0 109.029503 226.0 113.024803 65.0 123.045303 246.0 147.066101 48.0 152.011902 216.0 153.019608 108.0 153.055893 189.0 160.056702 39.0 161.046097 107.0 202.673599 41.0 249.099106 223.0 267.108795 284.0 304.903198 40.0 315.071289 91.0 481.172913 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349159 PEPMASS=395.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 216.225 Da; putative annotation: N/A; putative formula: C17H28O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B1_183:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349159 SCANS=27620 55.018002 76.0 57.033699 32.0 59.012901 608.0 61.9874 12.0 71.0131 293.0 72.992401 18.0 73.028702 174.0 73.032501 12.0 75.008202 12.0 83.013199 94.0 85.028999 202.0 86.000298 33.0 87.0084 26.0 89.023804 70.0 99.008301 73.0 101.0187 12.0 101.024101 659.0 101.033897 11.0 113.0243 133.0 113.031502 12.0 119.035004 31.0 125.024498 14.0 143.034698 21.0 159.030304 21.0 161.045395 88.0 283.227997 12.0 333.263702 22.0 335.258514 133.0 375.275085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349160 PEPMASS=332.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.1552 Da; putative annotation: N/A; putative formula: C8H19N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_127:scan:3941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349160 SCANS=27621 57.0355 236.0 71.0158 65.0 72.9944 71.0 75.0047 242.0 75.010101 999.0 76.008698 72.0 76.0131 133.0 85.029198 919.0 86.031502 296.0 95.016899 66.0 113.0242 429.0 114.027802 156.0 136.900101 69.0 137.886002 117.0 137.898697 112.0 157.0159 58.0 160.4729 60.0 170.396301 70.0 332.167206 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349161 PEPMASS=313.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 160.0138 Da; putative annotation: N/A; putative formula: C5N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_502:scan:6333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349161 SCANS=27622 53.144501 16.0 57.0891 15.0 62.4935 18.0 65.002602 28.0 65.039101 169.0 67.018501 56.0 80.443604 16.0 81.034401 42.0 83.050301 41.0 89.039703 18.0 91.018799 667.0 96.003998 15.0 109.029503 999.0 118.753304 17.0 135.008896 168.0 143.136002 20.0 153.019608 78.0 157.636093 16.0 159.045502 16.0 174.185104 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349162 PEPMASS=277.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 188.1409 Da; putative annotation: N/A; putative formula: C10H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:3865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349162 SCANS=27623 57.033199 38.0 58.0047 30.0 59.012501 578.0 60.991798 24.0 69.033203 37.0 69.4039 15.0 69.610001 72.0 71.012497 120.0 72.991798 20.0 85.028099 48.0 85.064796 27.0 89.023201 167.0 89.213303 14.0 91.038696 478.0 96.779999 34.0 99.080299 79.0 99.167999 16.0 108.783401 18.0 113.0952 17.0 136.039398 19.0 138.462006 16.0 158.499603 17.0 185.117599 140.0 201.052704 17.0 251.663406 15.0 259.15509 50.0 277.070709 18.0 277.106598 26.0 277.141815 26.0 277.165588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349163 PEPMASS=287.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Phe (delta mass: 65.9868 Da; putative annotation: N/A; putative formula: C2H-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349163 SCANS=27624 71.024597 18.0 71.024902 26.0 71.0252 22.0 71.025497 13.0 72.008499 23.0 72.008797 36.0 72.009102 38.0 72.009399 25.0 72.009697 12.0 73.038803 14.0 73.039101 19.0 73.039398 36.0 73.039703 123.0 73.040001 394.0 73.040298 716.0 73.040604 999.0 73.040802 851.0 73.0411 515.0 73.041397 205.0 73.041702 56.0 73.042 18.0 73.042297 14.0 103.051201 17.0 103.051697 18.0 103.0522 12.0 147.043106 14.0 147.0439 34.0 147.0448 56.0 147.045593 60.0 147.046494 41.0 147.047302 21.0 164.069397 15.0 164.070404 34.0 164.071396 55.0 164.072403 58.0 164.073395 39.0 164.074402 20.0 221.090103 33.0 221.091705 62.0 221.093201 88.0 221.094803 76.0 221.096405 46.0 221.0979 20.0 251.098404 13.0 251.100296 44.0 251.102097 76.0 251.104004 99.0 251.105896 78.0 251.107803 46.0 251.109695 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349164 PEPMASS=544.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 365.1117 Da; putative annotation: N/A; putative formula: C20H20N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:3363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349164 SCANS=27625 50.1045 110.0 50.4664 119.0 59.012699 999.0 66.0131 116.0 67.868202 107.0 69.269699 115.0 71.012703 576.0 72.337502 113.0 77.308403 100.0 79.004997 100.0 79.378601 114.0 83.159203 111.0 89.023201 663.0 97.028198 196.0 101.0233 218.0 110.726501 128.0 110.971802 110.0 111.520302 109.0 112.4813 114.0 119.033699 194.0 131.036499 540.0 131.360199 108.0 145.052002 132.0 146.060196 686.0 165.874603 109.0 179.055099 189.0 188.070908 125.0 204.633804 143.0 216.170807 115.0 216.393997 174.0 216.400696 372.0 216.408401 109.0 218.081802 424.0 234.076996 244.0 263.817413 143.0 277.467804 121.0 303.460785 225.0 424.360413 121.0 431.529694 120.0 517.393982 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349165 PEPMASS=363.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 134.0592 Da; putative annotation: N/A; putative formula: C6H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:3125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349165 SCANS=27626 78.958199 387.0 96.968498 168.0 133.013504 51.0 134.018295 34.0 138.979294 23.0 150.039307 36.0 150.979004 30.0 151.041199 60.0 153.4785 24.0 176.026306 20.0 210.999603 78.0 212.003693 163.0 363.049286 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349166 PEPMASS=494.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 265.0209 Da; putative annotation: N/A; putative formula: C8H7N7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349166 SCANS=27627 53.914398 13.0 54.264702 13.0 78.957497 890.0 79.955498 18.0 90.009003 15.0 96.967903 377.0 113.916901 19.0 124.005699 254.0 135.029602 78.0 138.978607 25.0 150.978394 43.0 165.5186 14.0 192.988297 40.0 210.999695 131.0 222.230103 30.0 288.640594 16.0 346.05191 22.0 347.037109 999.0 348.039886 27.0 369.020813 80.0 434.383209 15.0 494.03299 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349167 PEPMASS=369.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 140.0073 Da; putative annotation: N/A; putative formula: C2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:3561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349167 SCANS=27628 59.012199 18.0 71.012001 11.0 78.957497 999.0 79.955803 23.0 85.027802 12.0 96.967903 56.0 99.007301 11.0 113.022499 22.0 114.053101 10.0 114.641197 11.0 119.306503 10.0 124.0056 31.0 125.022003 15.0 127.246902 10.0 134.045395 215.0 135.029404 194.0 138.978302 31.0 192.988693 48.0 210.999405 125.0 222.936798 13.0 233.023407 13.0 236.978897 13.0 237.0905 66.0 267.071198 105.0 279.100891 32.0 287.099304 26.0 290.645996 10.0 301.053986 21.0 351.009613 34.0 369.019287 555.0 369.131805 88.0 369.173492 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349168 PEPMASS=523.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_84NEG:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349168 SCANS=27629 57.2505 75.0 58.850201 76.0 63.156799 75.0 71.014 80.0 72.788803 69.0 86.320396 75.0 89.024597 113.0 92.928299 78.0 94.391998 82.0 96.960297 121.0 97.0298 97.0 101.024696 317.0 112.985802 179.0 113.024597 91.0 119.035301 97.0 145.014893 159.0 161.046295 292.0 163.0616 205.0 177.625504 73.0 179.057007 106.0 183.340897 70.0 205.072998 697.0 208.932297 86.0 227.411499 85.0 233.029495 79.0 247.083801 163.0 272.569489 86.0 274.875488 79.0 325.115692 267.0 377.996613 75.0 409.13739 326.0 487.168488 121.0 523.146729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349169 PEPMASS=271.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 80.0265 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349169 SCANS=27630 53.756001 19.0 59.012299 36.0 67.017502 28.0 71.012497 33.0 72.0075 61.0 74.023201 111.0 74.361198 22.0 79.955902 57.0 80.963699 75.0 83.048897 37.0 85.028 327.0 85.999397 70.0 91.803802 21.0 93.033203 229.0 94.517197 26.0 99.007401 67.0 109.028198 68.0 111.043602 66.0 116.049103 259.0 117.247002 23.0 118.964897 42.0 119.048798 43.0 125.023201 65.0 126.031403 34.0 135.043793 57.0 137.022903 44.0 142.064804 82.0 144.980698 39.0 147.043594 80.0 159.091202 57.0 160.975998 176.0 161.023499 352.0 163.038895 576.0 173.044495 116.0 189.0186 80.0 191.034195 999.0 191.049606 20.0 199.028107 40.0 203.081802 379.0 219.226395 31.0 225.064102 105.0 227.024094 87.0 270.992401 215.0 271.016907 56.0 271.082703 894.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349170 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 225.1156 Da; putative annotation: N/A; putative formula: C15H15NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H1:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349170 SCANS=27631 53.5424 90.0 59.013199 381.0 59.2383 101.0 59.393799 91.0 61.9879 175.0 71.013199 256.0 73.028702 153.0 76.022003 104.0 77.370499 99.0 77.998596 104.0 85.029099 129.0 89.024101 153.0 101.0242 347.0 101.197601 94.0 107.489304 108.0 113.024498 230.0 117.705101 129.0 125.453499 95.0 148.748001 104.0 165.055298 161.0 176.943802 109.0 242.123703 123.0 361.166199 999.0 405.193604 126.0 523.218628 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349171 PEPMASS=471.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 292.2043 Da; putative annotation: N/A; putative formula: C18H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349171 SCANS=27632 50.9217 13.0 51.507198 12.0 52.384499 13.0 52.444801 14.0 52.7006 13.0 55.208698 12.0 59.012901 476.0 59.857201 13.0 67.5103 13.0 67.636497 14.0 68.277702 13.0 71.012901 226.0 76.673897 13.0 80.843201 13.0 83.0131 16.0 84.786499 19.0 85.028603 33.0 89.023499 295.0 96.146599 15.0 101.023598 269.0 107.021698 13.0 113.023598 129.0 119.034203 153.0 131.033997 18.0 143.089996 16.0 149.044601 20.0 195.138199 21.0 223.134399 29.0 250.479507 17.0 259.671387 14.0 263.128906 18.0 273.185791 29.0 291.196686 153.0 303.507812 28.0 309.206787 19.0 354.512604 16.0 431.001099 16.0 471.260101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349172 PEPMASS=451.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 186.0161 Da; putative annotation: N/A; putative formula: C7H6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349172 SCANS=27633 71.0121 73.0 73.674698 12.0 75.692902 10.0 89.123299 11.0 101.022903 20.0 101.037903 17.0 102.689003 11.0 117.033096 24.0 159.0439 18.0 186.032104 15.0 192.510803 13.0 204.9888 13.0 231.081207 50.0 240.9897 26.0 246.999603 13.0 247.075806 65.0 259.076294 29.0 269.248596 16.0 275.071106 72.0 276.078796 29.0 277.087311 128.0 278.986908 23.0 287.011414 26.0 303.065399 68.0 305.081909 999.0 306.981903 19.0 387.278687 14.0 405.288086 18.0 451.34021 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349173 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 204.951 Da; putative annotation: N/A; putative formula: C6H7NO-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349173 SCANS=27634 55.017601 43.0 59.012402 109.0 71.012398 92.0 72.991798 40.0 73.028099 38.0 78.957603 199.0 79.955803 39.0 83.012299 44.0 85.028099 88.0 87.007301 69.0 91.793701 50.0 96.958702 455.0 96.968002 118.0 100.038902 74.0 101.0233 50.0 103.919098 38.0 112.984299 41.0 113.023003 149.0 130.982407 75.0 132.977295 40.0 136.931 41.0 138.969193 114.0 138.979401 44.0 142.049698 60.0 146.960007 373.0 148.955597 99.0 152.985001 86.0 154.897293 56.0 156.893997 36.0 157.012894 48.0 158.977707 65.0 164.926605 250.0 166.924103 63.0 174.939896 54.0 174.955093 999.0 175.024094 49.0 175.958099 45.0 198.991196 97.0 202.940506 38.0 241.0112 64.0 248.921097 37.0 250.919296 37.0 278.9151 60.0 282.030609 155.0 288.935486 39.0 300.038513 162.0 304.914307 98.0 346.90451 35.0 458.061188 61.0 478.343597 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349174 PEPMASS=455.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 127.9601 Da; putative annotation: N/A; putative formula: C3HN2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349174 SCANS=27635 79.956001 53.0 83.048798 207.0 91.869499 44.0 96.959396 79.0 109.028297 181.0 121.028503 153.0 147.044006 52.0 180.011902 57.0 182.007401 50.0 205.086594 357.0 206.281296 44.0 211.987305 53.0 253.090805 82.0 327.122009 99.0 375.127502 999.0 455.082092 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349175 PEPMASS=347.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 72.0197 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:7227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349175 SCANS=27636 57.0331 29.0 59.012402 217.0 71.0121 86.0 72.991501 20.0 75.007103 70.0 78.957497 999.0 83.048698 62.0 85.027901 236.0 87.007103 48.0 89.022697 132.0 95.012199 74.0 96.960701 22.0 96.967903 453.0 99.006897 56.0 101.000298 31.0 101.022598 81.0 103.001701 44.0 112.983597 36.0 113.022697 538.0 117.017197 27.0 121.027702 32.0 124.005302 50.0 129.017899 22.0 130.064697 26.0 135.029297 148.0 141.014694 112.0 145.048706 114.0 150.978302 63.0 160.074997 143.0 171.1008 471.0 175.023102 91.0 182.985992 31.0 183.003693 38.0 183.025604 28.0 192.988495 38.0 194.986496 21.0 204.064804 317.0 205.066895 33.0 210.998901 97.0 219.084702 47.0 219.105499 20.0 220.688904 34.0 220.710007 20.0 258.99231 41.0 264.995087 22.0 265.104401 37.0 287.057312 94.0 347.036987 472.0 347.131409 349.0 347.172211 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349176 PEPMASS=349.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 200.0448 Da; putative annotation: N/A; putative formula: C8H4N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349176 SCANS=27637 59.012402 346.0 69.618301 381.0 71.012398 257.0 72.9916 85.0 85.028198 113.0 87.007401 159.0 89.023102 238.0 96.7799 100.0 99.0075 101.0 101.022697 111.0 147.214294 64.0 149.0439 118.0 181.070297 72.0 203.984207 62.0 221.661606 63.0 274.88031 113.0 296.744507 62.0 298.751099 82.0 313.114014 999.0 331.324493 66.0 349.09259 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349177 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 272.1621 Da; putative annotation: N/A; putative formula: C14H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:6612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349177 SCANS=27638 52.3074 160.0 52.6586 130.0 59.013199 539.0 71.013298 502.0 71.4244 158.0 79.115898 154.0 86.983803 163.0 89.024101 999.0 91.912102 391.0 91.914902 388.0 101.024399 294.0 111.610001 168.0 113.024399 192.0 119.035103 436.0 119.165901 173.0 120.0149 174.0 120.183502 202.0 120.847603 169.0 125.024399 412.0 142.481903 171.0 169.014206 794.0 179.055496 197.0 180.139801 186.0 184.018906 180.0 191.224304 221.0 206.027802 208.0 283.082489 186.0 353.481598 202.0 405.213013 414.0 417.454987 213.0 450.08609 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349178 PEPMASS=369.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 194.0189 Da; putative annotation: N/A; putative formula: C5H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349178 SCANS=27639 57.0331 110.0 57.0728 50.0 59.012402 735.0 68.996803 67.0 70.670601 54.0 71.012398 436.0 73.526604 49.0 75.007202 247.0 76.672798 52.0 85.028 955.0 87.007301 205.0 89.022903 182.0 95.012299 276.0 97.028 221.0 99.007202 432.0 103.002098 105.0 113.023102 979.0 115.002098 126.0 117.017998 149.0 125.022903 999.0 126.987396 130.0 129.017807 126.0 139.609207 54.0 157.407104 72.0 175.0233 110.0 193.048599 107.0 242.999298 80.0 301.055511 477.0 302.015015 62.0 362.026001 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349179 PEPMASS=433.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 301.1529 Da; putative annotation: N/A; putative formula: C14H23NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349179 SCANS=27640 71.012299 34.0 81.032997 22.0 86.023201 56.0 93.032997 24.0 104.033798 165.0 111.018204 14.0 113.033997 27.0 114.018204 218.0 118.028397 34.0 120.043999 21.0 121.028198 28.0 123.043602 15.0 125.022903 36.0 130.028503 62.0 131.036301 999.0 132.044098 170.0 139.038696 19.0 141.029205 10.0 146.023605 25.0 148.075394 13.0 157.052094 56.0 158.023499 22.0 158.059799 29.0 160.039093 14.0 165.054794 11.0 174.055099 21.0 175.026093 23.0 200.058502 128.0 201.067703 61.0 202.050705 15.0 203.047302 12.0 217.060806 11.0 219.076797 11.0 245.056793 47.0 262.059296 57.0 433.117188 15.0 433.198914 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349180 PEPMASS=611.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 462.1528 Da; putative annotation: Methyl (3R,4R,5R)-3,4-dihydroxy-5-((6-O-((2E)-3-phenylprop-2-enoyl)-.beta.-D-glucopyranosyl)oxy)cyclohex-1-ene-1-carboxylate; putative formula: C23H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349180 SCANS=27641 51.1133 12.0 52.740898 10.0 55.018501 14.0 58.005402 52.0 59.013199 293.0 69.034203 135.0 70.3638 12.0 71.013397 748.0 71.093002 13.0 72.992897 71.0 73.029099 100.0 75.008202 34.0 79.0186 41.0 80.408096 12.0 81.034302 39.0 83.013702 39.0 84.0065 14.0 85.029198 84.0 87.008499 48.0 89.0242 735.0 95.013702 97.0 97.029503 154.0 99.008904 119.0 99.045197 39.0 101.0243 147.0 107.014 133.0 111.008598 23.0 113.024399 63.0 115.039703 74.0 121.029198 21.0 123.008904 109.0 125.024399 547.0 131.035004 106.0 133.356293 14.0 143.034805 29.0 145.029694 14.0 149.045502 189.0 151.003693 260.0 161.045303 17.0 166.4431 13.0 183.012802 33.0 191.056107 101.0 233.066803 339.0 242.058807 168.0 257.081787 43.0 293.087799 999.0 325.184204 80.0 330.767212 16.0 454.489014 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349181 PEPMASS=344.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE (delta mass: 61.9556 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_64_Top10_NEG:scan:3591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349181 SCANS=27642 56.336498 35.0 62.3759 35.0 62.3764 35.0 66.008499 56.0 66.009003 131.0 66.009499 154.0 66.010002 106.0 66.010498 48.0 78.957802 34.0 78.958397 57.0 78.959099 64.0 78.959801 50.0 100.9468 36.0 100.9478 38.0 108.020798 38.0 118.3078 36.0 118.308998 34.0 126.0289 35.0 126.030197 54.0 126.031601 58.0 126.032898 42.0 133.011307 111.0 133.012802 355.0 133.014206 621.0 133.015701 829.0 133.017105 663.0 133.0186 388.0 133.020004 132.0 150.036804 114.0 150.038605 381.0 150.040298 707.0 150.042099 999.0 150.043793 858.0 150.045593 516.0 150.047302 200.0 150.048996 48.0 151.026398 34.0 167.020401 57.0 167.022507 67.0 167.024506 55.0 188.080704 41.0 188.083099 37.0 189.334503 38.0 200.849106 36.0 252.804306 36.0 268.149689 38.0 275.194305 38.0 344.036987 37.0 344.042999 47.0 344.049103 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349182 PEPMASS=779.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 616.4548 Da; putative annotation: N/A; putative formula: C32H52N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349182 SCANS=27643 58.004501 21.0 59.012501 304.0 68.459602 10.0 68.462799 11.0 71.012497 105.0 72.991699 20.0 73.028099 46.0 85.028198 58.0 89.023003 163.0 101.023003 145.0 103.038696 148.0 119.033699 55.0 127.038803 20.0 145.049103 23.0 163.060104 106.0 225.185394 524.0 389.254395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349183 PEPMASS=231.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 61.9998 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349183 SCANS=27644 57.033199 177.0 59.012402 236.0 60.888699 161.0 69.032997 174.0 69.605499 515.0 69.609596 265.0 71.012398 204.0 72.806198 166.0 81.032997 296.0 83.012398 277.0 85.028198 318.0 87.007103 258.0 96.781403 223.0 99.007202 251.0 113.022903 294.0 118.278603 162.0 121.080498 142.0 125.023003 508.0 127.002197 999.0 128.033203 288.0 169.013199 181.0 201.458893 170.0 231.098099 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349184 PEPMASS=435.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 92.0991 Da; putative annotation: N/A; putative formula: C8H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Pre:scan:10396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349184 SCANS=27645 51.370399 172.0 54.027901 180.0 59.013199 508.0 63.367298 179.0 69.741203 197.0 70.443604 165.0 71.013397 554.0 74.066002 228.0 75.945 169.0 89.0243 999.0 91.084099 190.0 91.912201 307.0 91.914597 299.0 93.551903 190.0 101.024498 240.0 105.237396 200.0 113.024597 295.0 119.035103 276.0 132.807297 246.0 137.740601 208.0 138.105301 221.0 155.476105 234.0 156.445206 224.0 180.785294 230.0 193.9021 203.0 202.999405 236.0 231.931198 262.0 256.634796 245.0 338.950897 223.0 340.989807 248.0 389.216614 368.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349185 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349185 SCANS=27646 57.033298 11.0 59.012798 458.0 63.719299 14.0 69.033501 356.0 69.925697 13.0 71.008499 26.0 71.012802 367.0 72.0998 12.0 73.028503 21.0 75.007698 145.0 75.532204 12.0 83.012901 16.0 85.028503 74.0 87.007698 97.0 87.044098 19.0 89.016998 24.0 89.023399 601.0 89.0299 13.0 94.028702 15.0 95.012802 80.0 96.020401 19.0 97.028503 999.0 99.007698 149.0 101.0233 95.0 111.044197 15.0 112.159897 14.0 113.023598 100.0 115.039001 36.0 117.017899 14.0 119.033798 28.0 123.007599 24.0 128.033997 34.0 129.017807 38.0 129.055603 14.0 131.034103 138.0 141.018402 439.0 148.042404 14.0 149.044495 92.0 159.028503 17.0 177.039993 25.0 191.055405 46.0 193.098907 15.0 195.049896 26.0 220.885101 27.0 237.062393 21.0 265.083313 16.0 273.060791 30.0 291.072296 164.0 309.081299 199.0 309.118011 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349186 PEPMASS=445.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 250.1561 Da; putative annotation: N/A; putative formula: C9H23N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A12:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349186 SCANS=27647 54.2006 109.0 59.0131 999.0 60.758202 103.0 70.418198 127.0 71.013199 409.0 73.028801 135.0 78.053001 116.0 84.673897 110.0 85.007301 445.0 86.154999 132.0 89.023804 312.0 101.0243 196.0 113.024399 311.0 125.097198 368.0 126.711601 136.0 129.720901 121.0 153.092407 627.0 169.087204 728.0 177.031403 124.0 203.979004 127.0 223.133606 152.0 297.814087 131.0 393.784088 131.0 396.104797 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349187 PEPMASS=476.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 301.3011 Da; putative annotation: N/A; putative formula: C13H35N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:4796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349187 SCANS=27648 50.638699 53.0 55.0177 49.0 57.0336 127.0 59.012798 504.0 59.955399 50.0 65.853699 57.0 68.630898 50.0 68.712898 53.0 71.012802 757.0 71.605103 54.0 74.472397 55.0 74.769501 52.0 74.8302 63.0 74.859703 48.0 75.007797 481.0 81.694603 49.0 81.7948 55.0 82.517601 64.0 85.028503 701.0 87.007896 161.0 89.023399 98.0 95.012802 103.0 99.0075 121.0 101.762802 52.0 105.973503 58.0 111.637497 50.0 113.023499 973.0 175.023697 83.0 209.243195 224.0 229.814606 54.0 251.342407 62.0 303.503296 87.0 325.920105 67.0 339.597107 52.0 357.937012 48.0 398.763611 54.0 410.989014 57.0 476.323486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349188 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m16:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349188 SCANS=27649 50.498501 63.0 59.008598 261.0 69.557999 66.0 70.987602 103.0 70.990997 159.0 75.100403 68.0 78.954803 999.0 80.961502 136.0 87.006104 91.0 87.922302 91.0 89.021797 129.0 96.968498 705.0 102.9478 418.0 103.918701 77.0 112.675598 71.0 112.984596 102.0 113.022697 78.0 124.0065 363.0 125.354797 69.0 138.978607 94.0 140.010803 342.0 146.9375 449.0 146.960495 126.0 149.045807 364.0 152.996201 68.0 160.961395 115.0 168.9617 91.0 174.956207 134.0 190.051102 133.0 190.928299 104.0 196.957993 102.0 198.935501 125.0 208.100098 82.0 214.048203 414.0 217.757797 65.0 226.871399 85.0 258.037415 154.0 259.021912 108.0 283.243286 318.0 298.357391 74.0 300.362488 75.0 327.232208 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349189 PEPMASS=499.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 158.0736 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349189 SCANS=27650 55.017899 160.0 57.033699 181.0 59.012798 398.0 71.012901 241.0 72.992104 605.0 73.028503 999.0 75.007797 418.0 81.0336 159.0 83.013 163.0 85.028603 248.0 87.007698 466.0 87.044197 201.0 95.049103 234.0 97.028603 288.0 99.008003 244.0 99.044197 250.0 101.023499 285.0 107.049301 193.0 109.028603 222.0 111.008003 224.0 111.044403 229.0 113.023598 247.0 113.059799 163.0 115.039101 168.0 121.065002 219.0 123.044098 330.0 125.023499 196.0 125.060204 194.0 127.039703 136.0 137.059998 280.0 139.039597 253.0 141.054993 142.0 151.075897 172.0 153.055298 278.0 161.060394 147.0 163.076096 197.0 165.054993 192.0 167.070694 131.0 169.050095 134.0 175.075195 177.0 177.092194 135.0 179.070007 156.0 189.091797 151.0 191.071304 139.0 195.066101 136.0 218.805603 315.0 218.832504 398.0 247.098404 126.0 467.157196 152.0 499.188599 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349190 PEPMASS=403.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 252.1733 Da; putative annotation: N/A; putative formula: C16H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_080:scan:4201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349190 SCANS=27651 50.081699 134.0 59.012699 999.0 71.012901 247.0 89.023003 235.0 101.023003 205.0 151.069901 127.0 178.292206 223.0 369.785004 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349191 PEPMASS=785.583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 606.5273 Da; putative annotation: N/A; putative formula: C36H70N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:PoolQC006_MX746019_negLIPIDS_postThackray050:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349191 SCANS=27652 59.003601 97.0 59.013901 999.0 59.0201 108.0 68.791 100.0 71.001099 126.0 89.0196 310.0 89.0243 414.0 113.025398 284.0 117.057999 98.0 119.034599 214.0 119.037201 254.0 143.0327 112.0 149.045807 107.0 161.045105 105.0 179.056107 161.0 220.102707 148.0 227.200897 112.0 241.218704 363.0 255.235107 118.0 255.240097 118.0 269.247803 320.0 279.233612 104.0 331.246094 106.0 331.261292 315.0 331.266815 211.0 331.274811 175.0 332.265991 138.0 332.271912 97.0 382.332611 409.0 479.411713 119.0 483.488098 167.0 501.334991 118.0 525.381104 123.0 575.265198 128.0 608.554626 169.0 608.563171 176.0 626.578674 138.0 719.211182 104.0 737.57843 140.0 750.600281 151.0 753.599182 112.0 753.607788 106.0 753.648376 97.0 756.03302 127.0 785.584778 452.0 785.60199 350.0 785.616577 129.0 785.629028 130.0 785.640686 112.0 785.656982 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349192 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 175.0637 Da; putative annotation: N/A; putative formula: C10H9NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:10361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349192 SCANS=27653 52.503201 24.0 55.017502 106.0 57.033199 39.0 58.004799 23.0 59.012402 354.0 59.739399 22.0 61.983799 46.0 61.9869 410.0 63.991199 57.0 71.012398 406.0 72.991501 39.0 73.028099 162.0 83.012199 192.0 85.027901 208.0 89.022797 47.0 92.174896 54.0 92.180298 49.0 95.0121 29.0 98.955498 35.0 99.007202 88.0 101.023003 825.0 106.317101 25.0 112.938698 27.0 113.0233 156.0 113.383003 26.0 129.015503 29.0 129.974396 284.0 130.064896 546.0 130.978699 42.0 131.978806 71.0 137.619995 26.0 142.065598 68.0 154.945404 43.0 161.0448 58.0 163.039398 30.0 172.075394 105.0 198.936203 68.0 200.070908 155.0 231.399994 29.0 251.388504 27.0 266.951996 35.0 277.230499 31.0 292.119293 999.0 293.122498 136.0 336.1091 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349193 PEPMASS=497.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 156.0589 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A5:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349193 SCANS=27654 56.007 90.0 57.027401 81.0 57.226398 73.0 59.0131 747.0 61.743301 78.0 70.160797 84.0 71.0131 656.0 89.023804 999.0 89.028 87.0 89.602303 94.0 99.008499 104.0 101.024101 229.0 113.024101 218.0 114.457497 100.0 125.024399 458.0 127.307899 93.0 131.034607 134.0 153.903503 102.0 155.054703 88.0 168.043396 207.0 173.595398 138.0 233.0672 174.0 246.233093 96.0 273.004791 107.0 293.088196 372.0 351.11969 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349194 PEPMASS=445.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 162.0303 Da; putative annotation: N/A; putative formula: C3H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349194 SCANS=27655 71.013702 77.0 73.029404 253.0 85.029602 31.0 89.0243 99.0 93.0345 57.0 99.044998 35.0 101.024399 71.0 113.024399 65.0 117.0345 30.0 119.035103 47.0 121.029503 32.0 122.0373 49.0 131.071793 22.0 133.029602 20.0 135.045197 141.0 136.991699 20.0 137.024399 156.0 145.029404 110.0 147.910004 35.0 147.920197 53.0 147.929398 33.0 147.938293 20.0 151.0401 20.0 161.024399 78.0 161.045502 30.0 165.128494 89.0 179.035004 84.0 179.056198 40.0 201.070999 18.0 202.078796 624.0 202.095901 35.0 202.101196 68.0 209.118393 133.0 221.154694 134.0 223.134094 39.0 237.113403 234.0 239.165405 20.0 265.144806 254.0 271.025787 26.0 279.121887 18.0 282.052887 22.0 283.155304 999.0 301.036194 47.0 325.166504 36.0 355.175201 19.0 385.187408 18.0 445.114899 64.0 445.151489 28.0 445.208496 553.0 445.243988 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349195 PEPMASS=1119.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 778.4413 Da; putative annotation: N/A; putative formula: C37H62N8O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:3605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349195 SCANS=27656 96.959702 51.0 101.024002 316.0 102.026497 47.0 113.0242 58.0 115.040901 75.0 119.036598 51.0 131.432999 24.0 143.035507 117.0 144.128906 31.0 160.952499 27.0 161.045898 999.0 161.459305 32.0 162.371704 23.0 179.0569 146.0 179.381805 34.0 180.059998 52.0 221.065994 119.0 221.327194 26.0 226.080795 35.0 232.388596 26.0 233.072495 51.0 263.076904 260.0 263.710388 23.0 264.065887 77.0 265.083496 92.0 341.103394 60.0 407.563385 26.0 455.320496 96.0 455.709686 28.0 456.135895 22.0 456.316589 51.0 457.319702 32.0 457.378998 28.0 471.310211 61.0 496.519897 23.0 518.311279 65.0 569.356323 32.0 569.911194 27.0 716.31897 37.0 734.430725 26.0 735.434021 54.0 823.406128 44.0 835.204224 49.0 1116.201904 29.0 1118.964111 23.0 1119.43396 38.0 1119.519043 672.0 1119.642212 53.0 1119.868408 24.0 1120.029541 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349196 PEPMASS=751.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 572.5007 Da; putative annotation: N/A; putative formula: C38H70O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349196 SCANS=27657 55.0182 47.0 57.033901 31.0 59.0131 471.0 71.013298 289.0 72.992599 17.0 73.028999 177.0 83.013496 99.0 85.029099 204.0 86.000702 28.0 87.0084 25.0 89.024101 81.0 95.013603 17.0 99.008598 60.0 101.019203 12.0 101.0243 610.0 113.024498 131.0 119.034798 20.0 143.035095 13.0 159.0298 15.0 161.045502 77.0 375.274811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349197 PEPMASS=170.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 59.974 Da; putative annotation: N/A; putative formula: CHOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349197 SCANS=27658 40.019699 138.0 41.023998 93.0 41.998798 999.0 42.1553 19.0 42.204201 64.0 42.778599 55.0 65.014297 351.0 65.999298 77.0 66.017899 58.0 76.970497 71.0 79.958 69.0 83.894203 27.0 89.013802 29.0 96.960098 45.0 102.007401 27.0 102.369904 40.0 105.997704 95.0 110.027 74.0 114.009697 64.0 115.916496 18.0 117.022202 48.0 125.928001 61.0 126.007698 80.0 126.094299 90.0 127.029602 79.0 127.104599 34.0 127.831703 18.0 129.034607 75.0 130.928299 112.0 136.936707 51.0 142.005707 50.0 142.041504 59.0 143.025803 66.0 143.035202 67.0 152.485199 30.0 152.746201 40.0 152.934402 43.0 153.228897 43.0 154.947601 598.0 155.193497 50.0 155.225296 27.0 155.287994 59.0 155.696701 59.0 169.014206 178.0 169.063904 48.0 169.481598 19.0 169.944794 42.0 170.072998 77.0 170.130295 30.0 170.386093 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349198 PEPMASS=191.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-isopropyl-1,2-benzenediol (delta mass: 40.0325 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:5958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349198 SCANS=27659 133.069595 85.0 134.037994 214.0 149.062897 45.0 157.063202 46.0 161.057007 468.0 161.067505 47.0 162.067307 141.0 175.074997 999.0 176.076599 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349199 PEPMASS=277.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349199 SCANS=27660 47.635502 27.0 51.085701 28.0 51.573002 26.0 51.8965 30.0 54.223 27.0 55.018902 52.0 59.0121 52.0 59.013802 923.0 59.915001 29.0 71.013802 310.0 73.029404 48.0 75.088997 31.0 84.021698 69.0 87.008698 34.0 89.024498 29.0 89.853897 32.0 91.024902 29.0 95.431099 30.0 97.065201 33.0 101.0242 52.0 109.465202 33.0 113.024399 40.0 113.097198 33.0 115.544998 31.0 124.3209 31.0 125.097099 83.0 127.1129 47.0 129.092102 106.0 130.801605 29.0 131.535507 30.0 137.097305 101.0 141.091904 73.0 152.601395 33.0 153.091995 211.0 155.107803 232.0 159.440308 31.0 169.087204 31.0 171.102707 327.0 173.475296 46.0 201.186996 30.0 218.845993 42.0 220.834595 28.0 250.1259 31.0 277.165588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349200 PEPMASS=505.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 344.2924 Da; putative annotation: N/A; putative formula: C20H40O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349200 SCANS=27661 55.017502 86.0 57.0331 82.0 59.012402 475.0 61.233299 26.0 71.008598 30.0 71.012398 723.0 72.991699 220.0 73.028099 389.0 75.007599 30.0 83.012398 231.0 85.028099 495.0 85.999397 26.0 87.007202 56.0 89.023003 151.0 91.7976 38.0 93.069603 95.0 95.012497 83.0 97.064499 30.0 99.007401 181.0 101.023003 999.0 109.028099 63.0 111.007401 114.0 113.023003 421.0 117.033096 29.0 119.033401 48.0 119.048798 37.0 123.0439 59.0 133.028 59.0 134.036102 29.0 135.0439 421.0 137.022903 34.0 159.028503 100.0 160.015594 25.0 161.023499 194.0 161.044205 153.0 163.039398 25.0 171.080994 57.0 175.039001 40.0 179.033997 166.0 197.045105 94.0 202.026505 64.0 213.185303 67.0 234.416397 25.0 266.058105 27.0 281.042206 31.0 282.053589 25.0 300.304993 40.0 343.286102 77.0 375.23761 49.0 505.336609 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349201 PEPMASS=293.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 2.0898 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_34:scan:10992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349201 SCANS=27662 217.973495 134.0 220.146606 682.0 220.148895 560.0 221.156799 518.0 221.159195 792.0 221.771698 61.0 222.152802 755.0 222.162292 573.0 222.425293 219.0 249.184402 999.0 269.240509 67.0 273.071198 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349202 PEPMASS=403.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 18.0837 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349202 SCANS=27663 114.877197 14.0 133.011795 17.0 193.287003 14.0 227.281403 13.0 251.270294 18.0 253.085602 12.0 259.096985 16.0 264.315796 30.0 270.611603 16.0 271.225098 136.0 272.833099 18.0 277.349701 22.0 283.42511 27.0 284.964508 12.0 285.965393 10.0 287.230011 29.0 291.444794 16.0 297.295013 58.0 301.070496 13.0 315.214905 161.0 323.308197 35.0 325.370209 46.0 327.171509 13.0 329.088409 13.0 330.041992 17.0 331.435486 37.0 333.409302 16.0 335.10791 98.0 341.168793 263.0 341.948212 19.0 343.268097 29.0 357.243408 64.0 358.228607 34.0 359.167603 999.0 361.368408 13.0 365.123688 41.0 366.576996 12.0 367.30661 119.0 371.17691 58.0 372.275787 11.0 373.0289 14.0 375.419006 25.0 383.283112 18.0 385.088104 136.0 389.326385 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349203 PEPMASS=489.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Catechin 7-arabinofuranoside (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349203 SCANS=27664 50.750999 31.0 55.3909 31.0 58.844799 30.0 59.492699 25.0 70.800003 27.0 104.034798 33.0 111.558899 29.0 125.0233 56.0 129.829407 35.0 137.023102 375.0 151.039505 57.0 165.494003 28.0 170.547195 32.0 205.0504 56.0 218.187302 28.0 245.083099 156.0 248.434204 28.0 267.823395 33.0 289.072113 999.0 289.103088 60.0 311.053894 360.0 421.115814 60.0 431.179504 31.0 451.314087 34.0 489.12561 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349204 PEPMASS=235.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 72.0571 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349204 SCANS=27665 57.033199 148.0 59.012501 633.0 64.227303 72.0 68.237 79.0 71.012604 119.0 71.048798 123.0 73.027901 144.0 80.768303 79.0 81.033302 103.0 85.028 113.0 87.044098 223.0 89.023201 137.0 99.043999 100.0 101.022903 112.0 101.059502 99.0 113.0224 76.0 113.9076 82.0 115.074997 79.0 145.086395 81.0 175.098297 86.0 182.652405 87.0 198.117401 93.0 217.1073 542.0 233.726395 84.0 235.081604 153.0 235.119003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349205 PEPMASS=232.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 53.9189 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349205 SCANS=27666 59.012798 302.0 71.012901 307.0 79.956596 111.0 85.028801 169.0 87.007698 182.0 89.023399 999.0 90.932701 160.0 101.023598 387.0 102.932198 250.0 106.927498 595.0 108.528297 105.0 113.023598 410.0 130.927307 115.0 143.033997 218.0 143.961304 278.0 144.958694 431.0 158.974197 532.0 160.953598 239.0 161.0448 152.0 172.9767 234.0 173.045593 188.0 186.914597 153.0 186.992493 203.0 187.952499 176.0 188.998596 392.0 190.987396 299.0 230.959198 541.0 232.971298 104.0 232.989807 449.0 233.066193 433.0 233.1548 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349206 PEPMASS=798.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 619.5442 Da; putative annotation: N/A; putative formula: C41H69N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349206 SCANS=27667 59.012501 200.0 71.012497 133.0 73.303902 11.0 89.023201 305.0 101.023201 162.0 113.0233 82.0 119.033997 136.0 131.034698 13.0 143.0345 54.0 149.044601 18.0 161.044998 44.0 179.055496 144.0 253.217804 14.0 279.231201 102.0 281.247314 169.0 283.263092 178.0 307.262787 94.0 309.278595 144.0 311.295197 18.0 335.294006 589.0 337.309692 173.0 339.326508 45.0 355.321594 17.0 480.309906 41.0 618.581726 296.0 636.593323 18.0 724.005188 16.0 798.631775 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349207 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 148.09 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349207 SCANS=27668 59.0103 39.0 59.013199 584.0 68.995003 33.0 71.013298 289.0 73.0289 96.0 74.780602 31.0 77.275597 32.0 85.029198 218.0 85.053902 33.0 89.0242 485.0 97.029701 38.0 101.024399 208.0 101.0606 74.0 113.0243 135.0 113.060898 63.0 123.081802 38.0 127.076897 48.0 131.034897 55.0 141.0923 192.0 149.045593 103.0 158.124893 32.0 169.086899 999.0 179.758408 32.0 221.219101 44.0 277.128906 276.0 297.133209 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349208 PEPMASS=831.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380251-01! (delta mass: 416.1446 Da; putative annotation: N/A; putative formula: C26H24O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_RA2_01_2964:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349208 SCANS=27669 72.993698 13.0 279.064697 55.0 293.117188 23.0 294.092987 13.0 295.094788 132.0 296.106995 128.0 309.114197 999.0 310.120514 27.0 311.121704 23.0 321.116302 20.0 339.124512 669.0 340.127014 32.0 383.115112 232.0 384.122711 23.0 415.143005 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349209 PEPMASS=557.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 296.1987 Da; putative annotation: N/A; putative formula: C17H28O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C1:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349209 SCANS=27670 59.682301 24.0 66.0242 27.0 66.539398 26.0 75.7939 24.0 91.920799 28.0 96.547897 25.0 97.065804 45.0 99.327003 27.0 103.368797 27.0 123.081596 45.0 125.097099 999.0 131.227295 33.0 143.107697 294.0 157.192902 27.0 160.902893 34.0 179.195099 27.0 187.097595 626.0 192.878098 30.0 237.4431 28.0 243.124496 113.0 259.683014 38.0 261.135101 122.0 387.239288 89.0 431.230713 72.0 557.331421 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349210 PEPMASS=512.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 337.1895 Da; putative annotation: N/A; putative formula: C19H31NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349210 SCANS=27671 57.0331 119.0 59.012501 538.0 71.012497 250.0 72.9916 63.0 75.007301 197.0 78.679802 40.0 85.028 712.0 87.007401 182.0 89.023003 134.0 91.793602 44.0 95.012703 203.0 96.766602 42.0 99.007301 352.0 103.002197 63.0 113.022903 685.0 117.0177 106.0 121.028099 300.0 125.520599 38.0 129.018005 96.0 139.111603 579.0 175.024002 121.0 182.117294 80.0 197.958694 43.0 200.128296 999.0 214.145096 55.0 336.182892 174.0 430.054108 52.0 512.206726 311.0 512.278625 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349211 PEPMASS=562.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 139.035 Da; putative annotation: N/A; putative formula: CHN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349211 SCANS=27672 71.013298 24.0 81.034103 33.0 83.049896 505.0 84.0532 96.0 85.029297 13.0 93.034401 48.0 94.037804 10.0 101.024399 18.0 109.029503 319.0 110.032898 92.0 111.045197 256.0 112.0485 61.0 113.024399 28.0 121.029503 53.0 122.033203 12.0 123.045197 466.0 124.0485 158.0 127.040298 14.0 134.037003 21.0 137.024399 360.0 138.027802 127.0 155.035004 454.0 156.038406 164.0 160.016602 31.0 161.020203 13.0 161.0457 30.0 162.048904 11.0 173.045303 29.0 174.048706 11.0 175.039902 121.0 176.043503 72.0 193.050507 54.0 194.053894 31.0 285.098907 14.0 286.102509 10.0 299.077698 21.0 300.0802 23.0 317.088013 15.0 318.091309 11.0 405.11911 25.0 406.122101 69.0 423.129913 40.0 424.132904 114.0 562.16449 999.0 562.240417 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349212 PEPMASS=345.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349212 SCANS=27673 83.013802 29.0 93.034599 14.0 95.014 18.0 104.749901 10.0 106.781197 10.0 107.014 14.0 119.050201 21.0 123.009003 21.0 124.016701 21.0 136.016602 14.0 137.024506 27.0 138.032303 203.0 139.0401 31.0 147.863007 11.0 147.8965 11.0 147.905807 22.0 147.914398 32.0 147.923996 31.0 147.932999 18.0 147.941299 11.0 149.024307 10.0 151.003799 25.0 165.019302 37.0 166.027206 598.0 167.035202 14.0 169.014404 23.0 173.502701 20.0 178.998703 59.0 181.050797 117.0 193.014297 55.0 194.022202 66.0 197.559799 11.0 199.919098 12.0 201.070999 16.0 202.078796 485.0 202.095795 125.0 202.100601 71.0 202.106995 28.0 202.979904 14.0 209.045593 999.0 209.0625 15.0 250.008499 11.0 280.983002 22.0 283.061707 10.0 327.087189 36.0 345.097992 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349213 PEPMASS=624.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 3.0257 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-14-Neg_01_5828:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349213 SCANS=27674 95.012802 41.0 99.008003 78.0 101.023399 16.0 103.002602 46.0 111.010803 11.0 113.023804 223.0 114.025703 14.0 115.003601 23.0 117.017899 26.0 131.0354 16.0 133.011093 18.0 133.029694 11.0 157.013794 10.0 175.024597 27.0 193.034897 110.0 194.0383 13.0 268.036285 13.0 269.044708 289.0 270.048889 80.0 271.050812 18.0 284.063293 11.0 285.037201 12.0 289.056091 33.0 307.066101 22.0 310.0466 11.0 333.047699 17.0 351.055603 999.0 352.059692 220.0 352.254913 11.0 353.061493 76.0 354.067993 16.0 559.107422 13.0 603.098511 14.0 621.107178 129.0 622.110474 68.0 623.114624 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349214 PEPMASS=727.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.3218 Da; putative annotation: N/A; putative formula: C29H48N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep1:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349214 SCANS=27675 59.013302 148.0 69.236397 35.0 71.013603 136.0 73.029297 24.0 80.965103 24.0 83.013901 11.0 85.029602 29.0 87.008797 44.0 89.024498 292.0 97.029701 28.0 101.024696 236.0 113.024696 97.0 116.928902 26.0 119.035301 96.0 125.024696 87.0 125.097298 14.0 143.034897 57.0 161.045898 57.0 179.056595 69.0 187.0979 68.0 225.007599 12.0 235.082794 142.0 251.202194 117.0 253.093704 27.0 283.228485 999.0 283.2453 10.0 287.077789 28.0 305.088715 35.0 397.135986 836.0 415.147095 284.0 423.188812 12.0 681.369873 29.0 691.392395 42.0 727.356995 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349215 PEPMASS=284.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 105.0504 Da; putative annotation: N/A; putative formula: CH7N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:4154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349215 SCANS=27676 58.005199 15.0 59.010399 13.0 59.0131 175.0 60.016602 40.0 71.013298 283.0 72.016701 119.0 72.9925 35.0 73.0289 32.0 74.032402 17.0 83.013397 14.0 84.0168 12.0 85.029198 49.0 86.032402 35.0 87.0084 28.0 89.024101 424.0 90.027496 177.0 95.013901 15.0 99.008698 17.0 101.024399 251.0 102.027802 187.0 113.024399 120.0 114.027603 115.0 119.035004 179.0 120.0382 130.0 121.050598 214.0 122.054001 152.0 131.035095 21.0 132.038696 17.0 143.034805 32.0 144.0383 42.0 149.045395 12.0 150.048706 17.0 161.045502 131.0 162.048996 202.0 179.056198 93.0 180.059601 146.0 284.106689 999.0 284.268188 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349216 PEPMASS=695.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 516.4379 Da; putative annotation: N/A; putative formula: C34H62O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349216 SCANS=27677 55.017899 58.0 57.0336 25.0 59.012901 417.0 71.013 243.0 72.992203 19.0 73.028702 157.0 83.013199 80.0 85.0289 180.0 86.000298 25.0 87.008102 21.0 89.023903 63.0 95.013199 18.0 99.0084 60.0 101.024002 529.0 113.0243 107.0 119.034599 21.0 143.0345 15.0 159.029602 16.0 161.045197 76.0 347.2435 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349217 PEPMASS=378.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 199.0334 Da; putative annotation: N/A; putative formula: C7H10N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_67:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349217 SCANS=27678 50.090801 234.0 59.014301 999.0 60.017399 144.0 66.574699 128.0 71.0112 352.0 71.015999 328.0 72.018898 150.0 73.026299 191.0 73.031197 359.0 74.034302 171.0 83.013496 132.0 85.028503 179.0 89.0224 579.0 97.025803 206.0 97.032303 171.0 98.028999 123.0 98.035301 175.0 101.019203 178.0 101.027298 425.0 102.0298 218.0 107.526299 127.0 112.056999 128.0 113.0242 286.0 114.025398 165.0 161.046906 152.0 174.003998 127.0 185.870193 134.0 186.042603 198.0 281.605988 132.0 329.884705 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349218 PEPMASS=505.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 344.1471 Da; putative annotation: N/A; putative formula: C16H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349218 SCANS=27679 71.013802 115.0 73.029404 54.0 83.013802 31.0 85.029404 77.0 89.024399 33.0 95.013901 17.0 99.008797 26.0 101.024399 177.0 112.985703 15.0 113.024498 92.0 119.035004 13.0 125.024498 11.0 143.035004 11.0 159.029907 16.0 161.045593 85.0 202.078796 51.0 202.095993 10.0 297.134491 107.0 459.187286 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349219 PEPMASS=303.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349219 SCANS=27680 56.509602 26.0 57.580399 29.0 58.0284 34.0 59.012501 66.0 72.007698 39.0 72.991501 42.0 74.0233 476.0 82.740303 28.0 85.028 39.0 87.054802 70.0 87.094398 31.0 91.801102 82.0 93.607201 28.0 109.027901 75.0 115.919403 58.0 116.070297 48.0 130.086197 146.0 140.070602 82.0 140.761307 32.0 141.102005 70.0 143.117798 747.0 157.133499 81.0 169.097305 192.0 169.133194 53.0 171.1129 48.0 187.107895 999.0 197.128998 31.0 198.980301 34.0 206.925797 35.0 215.104507 142.0 231.133896 150.0 299.873108 32.0 300.387299 34.0 302.920898 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349220 PEPMASS=305.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 126.0695 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349220 SCANS=27681 54.516102 100.0 55.476898 93.0 59.014099 999.0 71.014297 354.0 77.649101 111.0 81.071098 206.0 85.029198 221.0 89.024597 594.0 101.0242 452.0 112.985199 136.0 113.024803 256.0 119.035797 238.0 125.061501 146.0 130.9841 476.0 141.129303 95.0 146.938004 228.0 158.978897 347.0 174.957504 190.0 204.930801 109.0 232.851196 118.0 260.834198 152.0 276.968689 706.0 304.977295 113.0 305.129395 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349221 PEPMASS=1375.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 689.4992 Da; putative annotation: N/A; putative formula: C40H63N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:CO_MINUS_NEG:scan:5853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349221 SCANS=27682 78.959099 15.0 140.011703 36.0 196.039398 23.0 253.217407 999.0 254.220993 40.0 255.233002 132.0 450.264008 18.0 452.276398 14.0 686.477905 79.0 687.478271 11.0 688.49231 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349222 PEPMASS=699.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.1954 Da; putative annotation: Neoarctin A; putative formula: C26H32O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098413_n:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349222 SCANS=27683 52.684502 88.0 59.012402 140.0 59.359001 99.0 71.012497 144.0 89.023003 316.0 101.023201 202.0 113.0233 193.0 141.056198 126.0 179.055801 170.0 312.102295 213.0 315.125488 321.0 327.124298 999.0 344.769501 132.0 618.482971 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349223 PEPMASS=808.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 657.3887 Da; putative annotation: N/A; putative formula: C38H51N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349223 SCANS=27684 57.6035 42.0 58.004799 46.0 59.0126 393.0 68.453598 126.0 71.012398 327.0 73.028198 70.0 84.747597 50.0 85.028297 69.0 87.007301 60.0 89.023003 417.0 99.469299 54.0 100.224602 51.0 101.023102 420.0 113.023399 157.0 119.033798 178.0 133.050507 58.0 143.034103 71.0 143.843796 43.0 163.059998 57.0 175.588104 49.0 179.898697 44.0 183.361603 49.0 281.874115 46.0 762.444397 999.0 808.467773 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349224 PEPMASS=281.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 192.0901 Da; putative annotation: N/A; putative formula: C10H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349224 SCANS=27685 58.626202 40.0 59.012798 109.0 71.012703 58.0 87.007698 102.0 94.028702 83.0 96.959 325.0 110.0243 84.0 113.023804 70.0 123.044296 84.0 124.039299 107.0 135.030304 368.0 138.055298 45.0 142.886703 39.0 152.070908 142.0 155.081406 56.0 165.102905 45.0 167.082504 56.0 183.113693 227.0 193.086197 54.0 235.120499 248.0 237.0784 76.0 237.123993 593.0 253.119598 79.0 263.111511 41.0 281.088593 999.0 281.116394 338.0 281.152405 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349225 PEPMASS=438.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 259.0694 Da; putative annotation: N/A; putative formula: C10H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P2_NEG:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349225 SCANS=27686 52.0774 144.0 52.875702 128.0 58.004398 158.0 59.0126 999.0 64.026604 132.0 66.033501 172.0 70.634201 269.0 71.012604 630.0 78.958603 154.0 85.028503 188.0 85.5951 144.0 87.007698 268.0 89.023003 272.0 96.777702 132.0 98.142502 134.0 101.023102 355.0 105.8246 147.0 124.0756 396.0 128.8181 154.0 131.343506 145.0 152.034103 636.0 160.605103 138.0 179.055099 175.0 196.060806 867.0 216.6772 127.0 218.605103 135.0 252.075699 138.0 259.670807 160.0 268.842407 131.0 376.087708 431.0 376.126709 367.0 398.995697 158.0 407.8638 152.0 438.124695 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349226 PEPMASS=1071.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381088-01_C42H54O23_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 146.091 Da; putative annotation: N/A; putative formula: C3H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8401:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349226 SCANS=27687 101.024498 26.0 103.0364 13.0 113.029198 27.0 114.026497 13.0 115.041603 31.0 117.034401 141.0 119.050697 99.0 125.024803 28.0 127.039703 19.0 135.417603 12.0 137.026703 16.0 143.032303 23.0 145.028793 999.0 146.032303 73.0 147.036896 13.0 161.057007 12.0 163.038193 138.0 163.064697 14.0 166.065903 14.0 168.043304 14.0 185.020996 55.0 192.076401 16.0 193.037704 13.0 205.067902 37.0 207.026703 12.0 235.061005 29.0 292.088104 14.0 297.059509 24.0 307.07959 19.0 311.057709 17.0 317.948792 21.0 337.115204 21.0 338.117615 16.0 342.106903 14.0 351.126892 25.0 359.095398 39.0 453.14389 12.0 455.171509 17.0 570.219727 12.0 761.245178 12.0 779.215515 18.0 779.269409 37.0 911.297913 25.0 925.30249 158.0 926.295776 29.0 1057.341431 45.0 1058.270264 25.0 1058.352173 29.0 1059.318848 15.0 1071.345947 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349227 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:32_OS2_M_SAMPLE_Env_C8_Neg:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349227 SCANS=27688 71.012398 41.0 73.525398 17.0 74.4981 19.0 78.917503 25.0 79.193703 18.0 80.601799 17.0 80.915298 26.0 81.734901 22.0 91.017403 34.0 92.025101 77.0 92.994202 50.0 95.012398 105.0 100.355003 22.0 108.020203 513.0 108.026398 20.0 119.012497 34.0 121.028 48.0 127.917198 23.0 134.558502 20.0 135.043793 431.0 135.080002 205.0 136.015305 216.0 144.870102 29.0 148.331406 26.0 151.038696 141.0 158.987305 48.0 178.814301 89.0 178.9953 37.0 179.033905 999.0 179.069504 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349228 PEPMASS=657.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (delta mass: 322.1025 Da; putative annotation: N/A; putative formula: C22H15N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_RA4_01_2966:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349228 SCANS=27689 85.099602 28.0 99.721199 15.0 119.014397 19.0 127.533401 50.0 135.039001 25.0 149.029999 36.0 161.021393 52.0 162.029694 14.0 177.020096 25.0 186.848602 29.0 187.039703 53.0 188.007004 85.0 188.048203 23.0 189.026093 33.0 189.063293 22.0 190.024704 27.0 191.038101 29.0 200.014893 18.0 200.042603 22.0 201.057297 90.0 205.010193 142.0 205.939804 20.0 206.020294 999.0 209.050293 26.0 216.040802 31.0 217.051498 110.0 219.065598 418.0 219.121597 14.0 229.050903 941.0 231.063797 20.0 240.041595 36.0 247.061295 547.0 255.066803 36.0 273.079987 76.0 278.040894 20.0 291.095703 75.0 321.100494 64.0 324.155487 10.0 335.07019 139.0 356.645294 49.0 426.196014 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349229 PEPMASS=993.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 450.1472 Da; putative annotation: N/A; putative formula: C21H28N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349229 SCANS=27690 134.036102 299.0 137.024002 569.0 145.022507 25.0 149.060196 82.0 155.033096 60.0 161.061005 78.0 173.045197 999.0 174.578598 96.0 175.039001 219.0 180.032898 135.0 191.056305 62.0 193.049194 474.0 201.021301 45.0 214.396805 83.0 229.148407 94.0 285.176697 90.0 349.089905 593.0 350.09491 108.0 367.100006 515.0 543.156982 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349230 PEPMASS=421.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 35.9779 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:2_Col_0h:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349230 SCANS=27691 50.818298 32.0 51.181702 36.0 51.297401 32.0 52.456799 33.0 54.806 36.0 56.1768 32.0 56.9841 37.0 59.012901 131.0 59.0769 34.0 60.417801 34.0 66.175697 33.0 70.498398 37.0 71.0131 65.0 73.439598 35.0 80.008904 35.0 91.017899 38.0 119.013 160.0 132.963593 39.0 133.122894 35.0 138.880707 38.0 147.008301 44.0 149.023605 79.0 152.917099 42.0 164.047302 56.0 167.812302 39.0 174.6297 35.0 175.003403 203.0 179.071198 38.0 180.912003 52.0 190.026505 521.0 202.373001 40.0 204.254105 40.0 205.0504 999.0 216.533096 58.0 216.539993 124.0 223.060806 214.0 223.790207 42.0 239.893402 40.0 247.061005 39.0 256.209686 39.0 284.627197 37.0 303.458801 40.0 335.376587 39.0 385.113403 53.0 390.026093 43.0 402.681885 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349231 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 150.068 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349231 SCANS=27692 59.013699 564.0 61.304901 49.0 61.5812 39.0 61.708099 34.0 66.308296 34.0 71.013702 259.0 72.992897 302.0 73.029297 43.0 75.008598 102.0 78.104599 39.0 84.459801 42.0 85.029404 68.0 87.008598 81.0 89.0243 389.0 93.0345 133.0 101.024399 112.0 105.0196 47.0 107.070099 35.0 108.021698 119.0 109.029602 112.0 109.495399 48.0 113.024399 109.0 114.0075 34.0 117.019699 36.0 119.034897 106.0 119.668602 36.0 121.0252 54.0 121.029503 633.0 123.045097 276.0 133.268906 36.0 135.029907 251.0 135.044601 46.0 152.011597 106.0 153.019501 78.0 161.045502 55.0 167.035004 396.0 173.497696 122.0 179.056107 103.0 191.034607 52.0 202.078796 999.0 266.645599 40.0 283.156006 68.0 292.155609 38.0 293.379913 41.0 308.068787 36.0 329.088104 50.0 329.124298 137.0 329.161407 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349232 PEPMASS=379.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349232 SCANS=27693 52.1036 38.0 59.013802 224.0 71.014 320.0 78.959198 37.0 79.587502 36.0 85.029701 87.0 87.008904 139.0 89.024696 374.0 92.9282 736.0 94.925301 562.0 95.014 75.0 96.922401 161.0 97.0298 48.0 101.024597 226.0 102.957001 133.0 113.020203 56.0 113.024597 999.0 119.035103 79.0 128.892395 112.0 130.821304 34.0 130.889496 103.0 132.886505 78.0 138.920898 49.0 140.918304 128.0 142.915497 94.0 143.035202 103.0 144.869904 549.0 146.045898 55.0 146.866898 381.0 150.886795 43.0 150.947098 42.0 152.884094 40.0 154.881104 41.0 155.940598 35.0 161.045807 594.0 167.649002 36.0 179.056503 475.0 221.067001 134.0 252.815598 37.0 252.831497 50.0 260.872009 47.0 262.784088 73.0 310.90329 46.0 319.049805 687.0 321.056488 61.0 323.534607 36.0 341.1091 64.0 364.441803 36.0 378.993713 66.0 379.083191 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349233 PEPMASS=815.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 408.1328 Da; putative annotation: N/A; putative formula: C15H20N8O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349233 SCANS=27694 107.050301 18.0 110.027 16.0 111.020302 999.0 122.036797 148.0 124.038399 10.0 137.061295 348.0 140.035095 11.0 151.039093 10.0 152.035995 15.0 181.050995 516.0 200.059601 18.0 225.053406 19.0 243.060806 22.0 407.109894 81.0 408.108612 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349234 PEPMASS=878.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-((1-(2-Carbamoylanilino)-1-oxopropan-2-yl)amino)-3-oxopropanoic acid (delta mass: 586.1967 Da; putative annotation: N/A; putative formula: C41H30O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8295:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349234 SCANS=27695 117.045403 98.0 135.055099 113.0 145.036804 10.0 188.082397 550.0 206.091705 74.0 230.093002 999.0 231.093399 32.0 248.103699 659.0 249.106598 42.0 292.091095 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349235 PEPMASS=725.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 546.3424 Da; putative annotation: N/A; putative formula: C29H46N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349235 SCANS=27696 59.013302 179.0 71.0112 12.0 71.013496 127.0 73.029099 24.0 83.013702 22.0 85.029404 23.0 87.008797 45.0 89.024498 247.0 97.029701 35.0 99.009003 15.0 101.024597 231.0 113.024696 103.0 116.928902 21.0 119.035202 107.0 125.024597 89.0 126.905197 19.0 131.035202 15.0 133.050797 13.0 143.035202 51.0 161.0457 66.0 179.056396 63.0 209.080399 12.0 221.0672 18.0 225.007904 12.0 235.082703 128.0 253.093002 27.0 263.077606 18.0 277.093292 11.0 281.248993 999.0 287.077789 33.0 305.088104 40.0 323.098999 15.0 394.956696 12.0 397.135712 815.0 415.146515 269.0 679.3927 22.0 725.338928 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349236 PEPMASS=255.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 85.0958 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:741_1mgmL_neg:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349236 SCANS=27697 57.033401 45.0 58.367199 38.0 59.012901 51.0 63.7351 43.0 67.316597 33.0 102.958397 37.0 107.492699 37.0 116.0494 134.0 151.111694 271.0 167.142899 52.0 170.024506 74.0 171.027603 178.0 183.930496 37.0 193.122604 290.0 195.102997 134.0 211.076508 62.0 211.133698 999.0 219.052505 179.0 237.113297 92.0 240.089905 57.0 255.119598 970.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349237 PEPMASS=1531.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 788.8918 Da; putative annotation: N/A; putative formula: C22H19N3O17S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE3-1:scan:4069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349237 SCANS=27698 253.216797 18.0 255.232803 41.0 281.248199 999.0 281.258301 14.0 282.252197 306.0 283.255188 22.0 283.264191 107.0 284.267487 28.0 303.433594 16.0 309.279205 27.0 417.240295 17.0 460.283691 17.0 478.293304 27.0 480.309814 19.0 685.528503 25.0 687.541809 17.0 699.496887 11.0 699.581421 16.0 700.500977 16.0 716.525085 14.0 742.5401 78.0 743.540771 78.0 744.554077 80.0 745.558472 81.0 770.571777 13.0 773.536987 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349238 PEPMASS=327.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Orcinol .beta.-D-glucoside (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D8:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349238 SCANS=27699 59.013199 76.0 61.827301 31.0 63.526798 27.0 71.013397 74.0 73.0289 35.0 85.007599 39.0 85.029602 62.0 93.034401 45.0 97.273499 29.0 101.024399 97.0 106.1894 35.0 109.1213 30.0 113.0243 55.0 121.065697 53.0 142.360397 32.0 149.203293 32.0 165.055801 999.0 165.091797 158.0 167.260193 34.0 278.607513 36.0 327.144897 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349239 PEPMASS=833.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 658.4276 Da; putative annotation: N/A; putative formula: C32H62N6O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349239 SCANS=27700 59.012798 350.0 60.662701 78.0 68.994598 262.0 69.033203 97.0 71.012703 259.0 72.991898 148.0 73.028503 739.0 75.007599 79.0 76.831497 61.0 79.384003 84.0 84.3675 67.0 85.028397 500.0 87.0075 89.0 87.0439 199.0 95.012497 120.0 97.028503 93.0 99.007401 186.0 103.002899 65.0 109.064697 96.0 112.984901 475.0 113.023399 999.0 115.039001 79.0 116.927101 204.0 129.320404 71.0 151.039902 70.0 175.023407 87.0 194.758301 73.0 210.448502 69.0 257.212402 771.0 268.908997 74.0 283.060394 67.0 303.294708 206.0 305.326508 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349240 PEPMASS=402.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 227.9384 Da; putative annotation: N/A; putative formula: C7H2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC150:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349240 SCANS=27701 53.6562 29.0 59.012402 213.0 61.986801 37.0 71.012398 209.0 75.007301 164.0 85.027901 361.0 91.905098 163.0 95.012398 88.0 96.958504 59.0 99.007301 214.0 103.002197 41.0 113.023003 821.0 116.346901 39.0 117.017899 42.0 124.999901 60.0 129.018295 51.0 160.524796 36.0 175.024307 186.0 210.960098 41.0 217.598206 42.0 227.083206 334.0 243.001602 56.0 252.4189 42.0 300.003296 45.0 304.942505 60.0 306.973785 66.0 334.953003 160.0 338.726807 46.0 343.996094 330.0 344.996613 44.0 358.013306 54.0 366.979797 66.0 402.960297 237.0 403.0672 59.0 403.116791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349241 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 130.0534 Da; putative annotation: N/A; putative formula: C8H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349241 SCANS=27702 55.017899 98.0 57.0336 87.0 59.013 355.0 69.0336 183.0 71.012901 287.0 72.992203 418.0 73.028603 397.0 75.003502 113.0 75.007896 999.0 81.033401 154.0 83.012802 244.0 85.028702 451.0 87.007698 309.0 88.591003 70.0 89.023697 123.0 95.0494 103.0 97.028603 146.0 99.007698 374.0 99.044296 380.0 101.023102 190.0 109.028198 95.0 110.023697 108.0 111.007896 109.0 111.044296 133.0 113.023598 393.0 115.038696 227.0 117.069603 83.0 127.038696 112.0 129.054794 121.0 131.033707 133.0 139.038803 305.0 139.050201 86.0 157.993301 82.0 163.075195 124.0 173.095901 95.0 175.059799 111.0 177.075699 125.0 189.039398 113.0 199.112106 115.0 225.633499 139.0 249.096497 132.0 261.112305 83.0 305.106812 78.0 323.118408 223.0 349.100006 91.0 367.108704 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349242 PEPMASS=293.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetylsalicylic acid (delta mass: 113.995 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:8614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349242 SCANS=27703 55.2015 22.0 56.027199 22.0 57.242401 23.0 57.8111 26.0 58.0555 25.0 60.673 24.0 70.274902 24.0 89.804199 25.0 91.913803 68.0 95.050102 34.0 102.032097 27.0 102.074501 25.0 102.525299 26.0 108.705902 31.0 116.599899 30.0 125.7174 27.0 145.029297 35.0 161.0242 94.0 162.031799 35.0 163.039993 86.0 173.023895 48.0 177.018494 34.0 177.434204 27.0 179.034897 61.0 189.019302 242.0 190.027405 194.0 203.035095 185.0 207.029602 100.0 208.146896 26.0 208.322296 27.0 217.014404 76.0 221.045593 144.0 222.048798 30.0 226.811096 30.0 231.029495 185.0 232.033096 54.0 234.0168 66.0 248.028 69.0 249.030701 28.0 249.040298 846.0 250.043793 140.0 275.019196 67.0 293.030212 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349243 PEPMASS=691.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 512.3852 Da; putative annotation: N/A; putative formula: C37H52O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349243 SCANS=27704 54.186298 59.0 59.012299 634.0 71.012299 464.0 77.053902 64.0 78.957397 97.0 89.022903 640.0 90.709396 73.0 101.022903 388.0 101.583603 80.0 112.9841 999.0 113.022797 205.0 115.919296 121.0 116.927101 341.0 119.0336 294.0 124.893501 66.0 125.095703 496.0 140.009995 92.0 142.9431 95.0 179.054398 91.0 180.972702 149.0 194.833496 79.0 209.078598 864.0 243.123306 125.0 248.961304 164.0 255.2332 262.0 283.265015 309.0 292.600189 75.0 337.348297 102.0 338.352814 93.0 351.252686 206.0 375.811707 75.0 384.355591 118.0 438.393494 156.0 439.400787 98.0 521.346313 116.0 592.73822 93.0 691.437378 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349244 PEPMASS=383.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 190.1723 Da; putative annotation: N/A; putative formula: C14H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349244 SCANS=27705 52.759499 43.0 55.017601 67.0 57.0331 69.0 59.012501 460.0 71.012497 263.0 71.049004 52.0 72.991699 230.0 73.028 170.0 75.007202 157.0 79.956001 78.0 80.964302 40.0 85.028 389.0 89.022797 118.0 96.958702 999.0 99.0075 110.0 101.022797 74.0 103.002098 91.0 112.015198 160.0 113.023102 353.0 135.0439 128.0 137.095901 471.0 138.534393 45.0 144.0056 56.0 152.082306 59.0 168.015396 77.0 181.086105 112.0 193.0345 55.0 196.009598 135.0 205.072296 53.0 207.066406 420.0 207.102097 125.0 222.096405 49.0 265.140808 74.0 291.11969 87.0 294.11911 67.0 319.115601 118.0 337.124786 96.0 383.105194 64.0 383.15271 303.0 383.206909 919.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349245 PEPMASS=569.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 406.1109 Da; putative annotation: N/A; putative formula: C16H22O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349245 SCANS=27706 53.283401 34.0 56.3139 39.0 57.0331 70.0 57.1833 35.0 59.012501 999.0 69.033501 38.0 71.012497 115.0 72.991699 54.0 73.028099 64.0 81.033096 61.0 83.193001 37.0 85.028099 315.0 87.007202 49.0 90.022499 42.0 93.032997 44.0 95.012497 198.0 99.007103 39.0 99.0438 47.0 101.023201 45.0 109.027802 97.0 113.022697 45.0 127.038498 209.0 130.7435 37.0 137.023193 49.0 139.001999 206.0 145.048996 87.0 148.457596 36.0 155.033493 91.0 199.0242 379.0 253.228394 47.0 316.174896 38.0 343.6474 41.0 345.081512 135.0 387.092804 93.0 405.102112 71.0 465.121613 98.0 551.165527 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349246 PEPMASS=769.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 620.3698 Da; putative annotation: N/A; putative formula: C35H44N10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349246 SCANS=27707 59.012402 170.0 71.012604 250.0 89.023102 480.0 101.0233 47.0 101.059601 268.0 112.984299 47.0 113.023201 52.0 121.747101 43.0 131.033905 123.0 149.044403 173.0 178.661804 32.0 253.216904 128.0 289.391205 38.0 769.414917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349247 PEPMASS=1866.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 1245.4655 Da; putative annotation: N/A; putative formula: C94H59N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3062:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349247 SCANS=27708 71.010803 28.0 119.043602 25.0 119.0616 47.0 121.028702 52.0 128.571106 17.0 130.400406 19.0 132.498398 19.0 145.028397 289.0 160.244797 13.0 161.052902 15.0 161.072906 19.0 162.061203 24.0 163.040207 377.0 164.043106 54.0 177.051498 101.0 179.046295 11.0 188.050003 20.0 189.090607 77.0 193.040405 12.0 195.055496 21.0 204.896805 30.0 205.051102 553.0 206.052795 18.0 207.098495 31.0 227.072006 15.0 229.053604 15.0 234.241699 16.0 235.0616 388.0 235.586807 11.0 258.044708 25.0 265.071899 999.0 266.078308 123.0 267.072205 26.0 289.073395 35.0 295.128113 41.0 296.131592 35.0 297.146698 26.0 299.307404 14.0 323.094391 25.0 325.092102 694.0 326.097107 63.0 331.168915 14.0 491.152893 18.0 568.275574 15.0 609.272583 18.0 619.215393 23.0 621.22522 181.0 622.238525 167.0 669.248291 25.0 999.362427 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349248 PEPMASS=399.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0001 Da; putative annotation: N/A; putative formula: C4H5N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349248 SCANS=27709 59.012798 203.0 71.012901 101.0 73.028397 58.0 75.007797 388.0 85.028297 38.0 87.007698 128.0 89.017097 35.0 89.023399 999.0 89.028397 19.0 89.0298 33.0 96.958801 28.0 96.968697 121.0 97.003304 78.0 97.028397 77.0 99.007797 50.0 101.023598 121.0 111.007896 28.0 113.023697 101.0 115.039101 28.0 117.018402 26.0 119.033897 51.0 127.039101 22.0 129.018402 107.0 131.033997 48.0 141.018295 84.0 143.034103 31.0 149.044296 32.0 159.029007 79.0 161.0448 78.0 174.075699 48.0 177.039993 67.0 191.056396 24.0 211.047501 28.0 220.951004 37.0 220.971695 36.0 221.065903 133.0 291.071503 41.0 301.079193 21.0 309.083008 98.0 339.092804 75.0 363.098114 22.0 399.114014 654.0 399.177612 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349249 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl3:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349249 SCANS=27710 40.930901 35.0 41.002998 94.0 41.896599 26.0 43.0187 93.0 44.998001 73.0 48.2355 31.0 57.034401 775.0 59.013599 999.0 61.206699 27.0 61.509602 35.0 64.998802 29.0 65.625801 29.0 69.0345 31.0 71.013603 122.0 71.050102 41.0 71.101196 28.0 72.314598 27.0 72.992897 61.0 73.029297 241.0 85.065697 71.0 87.008499 54.0 87.044701 36.0 89.0242 154.0 91.039803 321.0 95.278198 34.0 99.008499 36.0 101.024101 208.0 101.060699 110.0 113.0606 267.0 115.039803 219.0 117.019203 192.0 118.966003 82.0 120.267502 29.0 129.055603 46.0 131.071503 71.0 131.441299 30.0 137.123093 32.0 145.050598 50.0 146.9608 83.0 157.050598 152.0 172.501297 31.0 173.475296 98.0 175.061203 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349250 PEPMASS=208.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxybenzaldehyde (delta mass: 87.9311 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:25708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349250 SCANS=27711 61.987 107.0 78.917603 15.0 79.9561 18.0 80.915604 36.0 89.023003 16.0 92.049301 213.0 92.926697 35.0 94.923698 15.0 96.958801 20.0 112.9217 19.0 117.044601 999.0 118.047798 13.0 118.964302 21.0 121.028397 126.0 122.031601 11.0 123.007401 17.0 134.959503 88.0 135.960098 18.0 136.974701 14.0 140.917007 13.0 148.975403 10.0 152.970093 144.0 153.970901 22.0 154.9673 14.0 160.931595 13.0 162.955307 65.0 163.954803 10.0 178.942307 17.0 180.940094 26.0 180.9655 701.0 181.966003 156.0 182.963394 57.0 194.981705 38.0 196.9189 15.0 207.011795 20.0 207.138702 22.0 208.961304 56.0 209.045197 21.0 209.154602 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349251 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 178.0628 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349251 SCANS=27712 58.005299 150.0 59.013 46.0 71.0131 78.0 72.992302 41.0 73.028999 195.0 73.153603 36.0 80.004204 38.0 83.013 46.0 85.029198 89.0 86.600601 35.0 87.008301 60.0 87.892899 41.0 88.987701 41.0 91.892899 45.0 93.034599 40.0 94.343399 35.0 100.238701 38.0 109.029701 113.0 111.009201 55.0 113.139297 35.0 115.723198 36.0 121.029701 79.0 123.046204 43.0 125.024803 62.0 127.039902 215.0 134.037506 119.0 135.0457 49.0 136.054596 39.0 149.060699 86.0 151.040298 73.0 158.035904 34.0 163.0401 52.0 164.047806 115.0 175.0242 100.0 175.039795 73.0 188.047195 37.0 191.071396 108.0 195.066498 123.0 209.082306 59.0 221.081802 98.0 223.061005 186.0 224.784103 39.0 253.071899 999.0 297.502808 40.0 305.05249 73.0 343.066589 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349252 PEPMASS=311.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 98.1344 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_0HRS_B_LIPID_015_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349252 SCANS=27713 113.248299 68.0 126.188499 57.0 130.144501 40.0 140.904694 53.0 153.120102 101.0 161.026001 71.0 165.153595 171.0 167.990707 43.0 175.041107 50.0 178.082108 63.0 179.263901 134.0 189.057693 47.0 196.113205 80.0 197.095306 172.0 198.0047 65.0 199.368698 129.0 200.1129 56.0 205.157394 40.0 209.1185 44.0 210.051193 72.0 211.180496 261.0 213.037292 155.0 221.515396 91.0 223.120895 150.0 226.206497 189.0 229.073303 741.0 230.180496 94.0 237.166702 71.0 241.077393 121.0 243.201599 310.0 244.104294 71.0 248.281601 68.0 249.257599 157.0 251.112305 263.0 252.341599 173.0 253.186096 179.0 255.175797 65.0 264.957611 123.0 266.112091 68.0 267.184113 999.0 268.161285 675.0 269.098907 109.0 269.987091 79.0 275.087402 103.0 278.113403 149.0 283.173096 99.0 284.196014 44.0 293.150085 686.0 294.301514 130.0 311.175812 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349253 PEPMASS=655.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 312.095 Da; putative annotation: N/A; putative formula: C15H21O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3019:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349253 SCANS=27714 131.033707 373.0 149.046906 55.0 191.056503 140.0 193.060699 90.0 201.035599 79.0 233.084702 79.0 275.069214 110.0 295.260712 85.0 311.091309 63.0 315.158112 144.0 477.213806 43.0 609.256409 999.0 609.326721 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349254 PEPMASS=603.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.1532 Da; putative annotation: N/A; putative formula: C22H20N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349254 SCANS=27715 59.012699 83.0 71.012802 481.0 73.028503 111.0 75.907097 54.0 85.028397 290.0 87.007698 77.0 92.6483 71.0 95.012703 91.0 95.496002 58.0 101.023399 107.0 113.023399 803.0 119.8787 70.0 126.588997 64.0 131.033997 190.0 134.2995 62.0 142.308197 58.0 157.013 65.0 173.044601 395.0 234.929794 62.0 245.066803 119.0 263.077301 166.0 274.579712 70.0 309.623993 64.0 317.088287 74.0 377.109711 75.0 467.112915 68.0 471.132294 79.0 472.285492 75.0 543.155518 222.0 603.176819 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349255 PEPMASS=681.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 502.3651 Da; putative annotation: N/A; putative formula: C25H51N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349255 SCANS=27716 59.012299 380.0 62.870602 45.0 71.012199 357.0 73.027901 870.0 82.301003 50.0 83.872498 44.0 89.022797 309.0 91.865501 137.0 101.022903 470.0 111.459503 57.0 113.022903 217.0 119.033501 131.0 175.386902 64.0 192.418396 53.0 226.979797 65.0 270.051086 64.0 344.596405 62.0 501.360199 64.0 522.77948 78.0 637.39917 127.0 681.421814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349256 PEPMASS=771.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.5036 Da; putative annotation: N/A; putative formula: C33H64N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:3261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349256 SCANS=27717 52.494499 65.0 58.6432 70.0 59.012199 267.0 67.587196 77.0 71.012199 230.0 71.621498 76.0 72.234802 83.0 79.190598 85.0 81.0149 84.0 82.214897 75.0 89.022797 291.0 101.022903 286.0 107.555603 84.0 113.022903 252.0 119.032997 87.0 161.044098 188.0 226.824905 103.0 241.216797 999.0 346.783295 100.0 675.946228 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349257 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Divaric acid (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E35_NEG:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349257 SCANS=27718 57.033199 81.0 70.275497 46.0 70.2789 37.0 71.012497 125.0 73.027901 34.0 75.007401 216.0 79.956001 84.0 80.025299 65.0 81.033203 40.0 83.048897 35.0 93.033203 58.0 95.012604 27.0 95.048798 132.0 96.7789 37.0 96.958801 287.0 97.028198 28.0 107.048698 82.0 109.028099 29.0 109.064102 64.0 116.048798 76.0 117.052498 203.0 119.048798 32.0 121.027603 32.0 122.035797 28.0 123.080002 43.0 135.079895 103.0 137.022797 82.0 137.059296 33.0 137.095795 440.0 138.0672 55.0 145.047806 128.0 152.082703 142.0 153.090698 137.0 163.075104 387.0 163.111694 125.0 165.018097 146.0 180.041 44.0 181.0858 999.0 181.101898 38.0 181.121902 55.0 183.066803 25.0 195.029007 41.0 195.064697 97.0 197.009399 66.0 207.101395 52.0 210.052307 71.0 225.0047 275.0 225.039398 27.0 225.076797 461.0 225.112 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349258 PEPMASS=244.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 65.0205 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349258 SCANS=27719 56.0149 85.0 59.014198 999.0 60.0238 117.0 80.9179 407.0 82.031998 171.0 96.010399 295.0 98.024902 93.0 111.018898 119.0 125.038597 527.0 126.037804 254.0 136.042694 198.0 137.0383 309.0 138.057007 44.0 140.018997 134.0 142.064407 67.0 142.073593 135.0 150.055206 92.0 153.066406 560.0 154.069504 877.0 183.065002 153.0 185.035004 154.0 200.074097 267.0 244.077194 265.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349259 PEPMASS=339.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_2:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349259 SCANS=27720 57.033798 130.0 59.012901 541.0 61.028599 162.0 72.992104 378.0 73.028702 80.0 75.007896 146.0 79.956497 71.0 85.028397 176.0 87.007896 163.0 97.028603 84.0 97.064697 64.0 99.044197 78.0 101.023598 521.0 105.054703 60.0 107.049202 77.0 111.044403 139.0 113.023697 71.0 121.065201 68.0 123.044601 121.0 125.023499 82.0 125.059998 89.0 127.038597 59.0 135.044601 64.0 135.080597 76.0 137.060104 123.0 139.075195 74.0 147.080704 57.0 151.075897 99.0 161.096802 74.0 163.076096 93.0 165.090698 67.0 167.071304 61.0 173.060898 65.0 173.095993 61.0 175.075897 89.0 177.092102 82.0 179.071304 99.0 191.072006 66.0 191.108093 82.0 193.086502 73.0 215.108398 66.0 233.119598 148.0 259.109406 170.0 277.108704 83.0 295.120087 79.0 321.097595 57.0 321.137299 64.0 339.0672 209.0 339.110504 508.0 339.165985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349260 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4,6-dihydroxy-2,3-dimethylbenzoate (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:7647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349260 SCANS=27721 57.033798 19.0 59.013199 61.0 71.013298 48.0 85.029198 40.0 87.0084 32.0 89.024002 40.0 99.008598 20.0 101.0242 16.0 111.008698 24.0 113.0243 17.0 117.034401 29.0 119.050102 443.0 120.053497 48.0 125.024498 12.0 129.019196 118.0 134.037292 79.0 141.019302 28.0 142.0224 11.0 145.029404 999.0 146.0327 98.0 149.060806 50.0 159.029694 70.0 160.016495 22.0 161.060699 53.0 163.039902 829.0 164.043198 106.0 173.060196 13.0 175.039795 109.0 176.048904 33.0 177.040207 36.0 178.026901 12.0 191.056305 14.0 191.071198 93.0 192.0746 16.0 193.050507 246.0 193.059692 15.0 194.053696 28.0 203.070999 20.0 205.050705 40.0 207.065994 24.0 217.050293 21.0 220.0616 21.0 231.066605 11.0 235.061096 136.0 236.064804 13.0 265.071106 69.0 295.082489 74.0 296.085114 13.0 323.077301 80.0 324.08139 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349261 PEPMASS=1349.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 1008.2987 Da; putative annotation: N/A; putative formula: C66H48N4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349261 SCANS=27722 68.699097 95.0 69.968201 88.0 71.014198 256.0 89.024902 326.0 96.9608 366.0 101.025002 407.0 101.472198 95.0 113.025002 326.0 119.0355 187.0 120.436302 117.0 120.840103 108.0 125.025398 161.0 131.035797 133.0 131.881805 88.0 143.035995 189.0 161.046402 295.0 179.057205 466.0 221.067795 588.0 263.078705 188.0 341.109314 137.0 383.120087 999.0 542.17157 102.0 545.175171 635.0 614.619873 105.0 689.215576 175.0 707.232483 532.0 780.688782 106.0 869.278503 430.0 1031.321167 227.0 1141.073853 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349262 PEPMASS=327.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (9H-Purin-6-ylamino)acetic acid (delta mass: 135.0099 Da; putative annotation: N/A; putative formula: C4H2N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1390:FRAG_NEG:scan:4298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349262 SCANS=27723 66.009003 21.0 66.009499 25.0 66.010002 20.0 84.172699 17.0 84.173401 16.0 106.026199 44.0 106.027199 80.0 106.028198 107.0 106.029297 83.0 106.030296 47.0 117.020401 20.0 117.021599 20.0 132.027603 72.0 132.029007 190.0 132.030502 316.0 132.031906 365.0 132.033295 258.0 132.034805 139.0 132.036194 42.0 133.033295 29.0 133.034805 113.0 133.036194 378.0 133.037704 702.0 133.0392 999.0 133.040604 871.0 133.042099 531.0 133.043503 219.0 133.044998 61.0 133.046402 21.0 134.047607 19.0 134.048996 17.0 148.040405 41.0 148.042099 71.0 148.043793 95.0 148.045502 75.0 148.047195 42.0 156.0242 32.0 156.026093 83.0 156.027893 138.0 156.0298 154.0 156.031601 106.0 156.033493 55.0 156.035294 17.0 174.0354 54.0 174.037598 95.0 174.039795 118.0 174.041901 87.0 174.044098 47.0 218.030304 19.0 265.655487 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349263 PEPMASS=1315.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 974.324 Da; putative annotation: N/A; putative formula: C49H55N2O17P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349263 SCANS=27724 95.012802 96.0 96.016197 17.0 96.959297 12.0 101.023499 43.0 113.023399 999.0 114.026802 151.0 115.028198 31.0 119.033897 36.0 125.023598 13.0 131.034393 22.0 143.034393 74.0 144.037506 12.0 161.0448 596.0 162.048203 106.0 163.049103 32.0 167.655502 10.0 179.055603 200.0 180.058701 43.0 181.060104 20.0 208.843399 11.0 249.334198 11.0 303.147797 24.0 335.925201 10.0 341.110107 118.0 342.112305 38.0 343.113586 28.0 476.348511 12.0 503.16449 42.0 504.164795 25.0 665.211975 16.0 666.221375 15.0 1279.741455 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349264 PEPMASS=605.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 426.2252 Da; putative annotation: N/A; putative formula: C22H34O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:11350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349264 SCANS=27725 53.512699 26.0 55.535 37.0 59.0131 999.0 60.7934 30.0 63.125599 29.0 66.167198 32.0 67.554199 28.0 67.990402 31.0 71.013199 178.0 73.0289 62.0 76.750603 36.0 80.191498 42.0 82.224899 34.0 83.049698 126.0 85.029099 95.0 89.024002 182.0 91.913101 124.0 101.024002 252.0 101.060501 125.0 105.959396 33.0 111.0448 55.0 112.985497 108.0 113.024399 138.0 115.076401 147.0 116.079498 34.0 119.034798 38.0 125.594002 34.0 137.0242 37.0 139.039993 37.0 144.961502 32.0 161.045502 70.0 173.045593 74.0 189.091904 306.0 225.149597 45.0 250.861893 33.0 295.134094 181.0 296.136902 59.0 309.37561 42.0 359.354614 35.0 360.529388 47.0 370.406494 36.0 389.535187 36.0 396.506592 41.0 429.213196 46.0 460.139313 43.0 474.438812 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349265 PEPMASS=372.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 174.1007 Da; putative annotation: N/A; putative formula: C7H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:48:scan:2532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349265 SCANS=27726 70.092499 14.0 81.035103 34.0 82.030296 274.0 82.954697 75.0 84.045998 14.0 84.951698 117.0 85.029999 33.0 92.051498 36.0 94.0308 82.0 107.039101 18.0 108.039101 28.0 108.0466 868.0 110.026299 18.0 110.062302 21.0 112.041603 244.0 124.041199 63.0 130.087708 375.0 136.040405 999.0 173.091507 65.0 173.290298 16.0 179.690399 15.0 198.038895 123.0 313.693298 17.0 336.496613 16.0 348.341003 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349266 PEPMASS=255.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 106.0521 Da; putative annotation: N/A; putative formula: H7N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349266 SCANS=27727 61.990898 188.0 80.966499 45.0 83.049599 69.0 85.031303 69.0 87.009903 70.0 89.022797 213.0 91.055099 191.0 93.046204 218.0 95.0242 73.0 108.032997 52.0 121.028801 28.0 122.049004 236.0 123.058502 139.0 135.056595 510.0 137.046707 88.0 137.072098 59.0 139.039993 44.0 139.088501 207.0 162.0522 64.0 165.068207 999.0 165.102798 64.0 177.074707 167.0 193.107101 209.0 195.053802 105.0 255.054199 160.0 255.063202 160.0 255.084702 80.0 255.100601 320.0 255.231598 821.0 255.246597 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349267 PEPMASS=461.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 282.0036 Da; putative annotation: N/A; putative formula: C13H6N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094682:HZ-NEG:scan:2613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349267 SCANS=27728 59.012501 218.0 61.987 104.0 71.012604 176.0 73.7173 26.0 80.086899 24.0 80.507103 24.0 81.070999 24.0 88.986298 30.0 89.023102 273.0 92.926804 36.0 94.923599 35.0 94.980003 25.0 96.958801 999.0 98.530197 30.0 98.954803 34.0 101.023201 42.0 103.456902 28.0 108.936203 60.0 113.023201 89.0 118.049599 36.0 118.9412 157.0 119.0336 53.0 125.0233 30.0 142.965302 31.0 143.034698 30.0 154.946701 92.0 160.990204 40.0 178.948593 68.0 178.962906 103.0 179.054703 62.0 190.961502 26.0 238.901398 30.0 256.909485 92.0 288.882812 100.0 324.89679 37.0 341.110687 174.0 364.831696 53.0 376.518402 33.0 392.825287 51.0 449.009094 30.0 461.048889 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349268 PEPMASS=373.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309390 MBOA (delta mass: 209.0604 Da; putative annotation: N/A; putative formula: C10H12NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:4238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349268 SCANS=27729 59.015701 35.0 96.962799 59.0 121.016899 25.0 122.0215 66.0 123.035797 50.0 124.013496 75.0 139.037003 18.0 149.0103 999.0 150.013596 495.0 164.033401 67.0 165.040604 115.0 167.032196 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349269 PEPMASS=414.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 205.0394 Da; putative annotation: N/A; putative formula: C11H3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349269 SCANS=27730 51.175098 87.0 54.732899 104.0 59.0121 999.0 63.0131 93.0 66.5439 110.0 66.642601 110.0 71.0121 274.0 74.046402 107.0 76.6791 110.0 85.027603 146.0 89.023201 163.0 92.308197 124.0 92.392601 108.0 92.398697 114.0 101.022797 179.0 191.055298 151.0 203.911697 122.0 204.044998 115.0 331.775391 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349270 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349270 SCANS=27731 59.013199 152.0 63.3853 12.0 67.477097 11.0 67.572197 12.0 71.013298 45.0 83.013298 31.0 85.029099 13.0 95.013702 39.0 96.959999 22.0 99.008698 28.0 99.154999 13.0 101.024399 23.0 107.789803 12.0 110.001099 13.0 111.008499 68.0 113.024399 21.0 118.941597 16.0 121.029404 56.0 123.008797 505.0 124.016602 252.0 125.0243 16.0 137.024796 12.0 137.995804 13.0 138.032303 763.0 139.003799 46.0 139.0401 999.0 149.023605 16.0 151.0392 24.0 151.369904 12.0 161.045303 58.0 166.026596 14.0 181.050705 87.0 190.681 13.0 193.050995 29.0 203.056198 31.0 223.060806 27.0 228.493698 11.0 251.057999 11.0 283.081787 52.0 299.022614 21.0 304.876404 12.0 343.01059 126.0 343.103394 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349271 PEPMASS=609.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 268.0937 Da; putative annotation: N/A; putative formula: C7H17N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098424_n:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349271 SCANS=27732 59.012402 440.0 62.617001 71.0 71.012398 454.0 78.957497 131.0 89.023003 734.0 96.041298 75.0 96.9683 999.0 99.007301 102.0 101.022797 175.0 113.023102 184.0 119.033798 77.0 125.022797 391.0 131.033798 239.0 133.049805 74.0 141.054901 130.0 149.044403 501.0 157.348495 75.0 165.055801 87.0 167.070999 107.0 168.041306 89.0 183.066101 96.0 269.016205 83.0 307.457092 87.0 323.099609 111.0 333.415009 85.0 348.750488 81.0 373.152191 84.0 425.131714 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349272 PEPMASS=276.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Theophyline (delta mass: 97.8984 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2011_3:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349272 SCANS=27733 55.0299 102.0 56.807999 74.0 58.585999 70.0 59.397099 75.0 59.4007 84.0 60.1647 88.0 63.025101 87.0 64.936401 88.0 65.014397 361.0 65.998596 999.0 67.030197 129.0 72.633598 76.0 74.1642 81.0 79.017899 172.0 91.932899 167.0 92.026199 144.0 139.750702 90.0 160.6241 97.0 161.069595 85.0 164.202805 103.0 172.691605 97.0 179.057495 166.0 197.606598 90.0 265.214996 85.0 273.628113 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349273 PEPMASS=713.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 534.2076 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349273 SCANS=27734 55.0173 28.0 59.012402 999.0 71.012398 676.0 72.991501 37.0 73.027901 49.0 75.007202 37.0 83.012497 69.0 85.028 181.0 87.007103 54.0 89.022903 696.0 95.012299 36.0 99.0075 71.0 101.023003 631.0 113.023003 419.0 119.0336 377.0 127.039001 33.0 131.0336 80.0 131.069901 52.0 137.0233 23.0 138.031006 107.0 139.038498 29.0 143.033707 23.0 143.070099 42.0 153.054504 192.0 155.033997 44.0 157.085999 25.0 161.044495 46.0 175.061096 29.0 202.062897 74.0 203.070908 67.0 217.087402 31.0 221.066101 45.0 233.082397 39.0 235.082504 48.0 277.092804 22.0 355.119598 37.0 356.127594 25.0 357.136292 21.0 359.114288 30.0 371.114685 45.0 373.130707 117.0 386.137207 46.0 401.160889 46.0 404.1492 88.0 405.157288 38.0 419.170807 179.0 518.178406 24.0 533.201782 77.0 551.212097 59.0 713.266174 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349274 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Cyano-1,3-benzenedicarboxylic acid (delta mass: 32.0255 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349274 SCANS=27735 63.022598 37.0 64.017899 166.0 65.0019 56.0 65.9972 387.0 67.017601 953.0 67.021202 46.0 68.012703 24.0 69.864601 77.0 75.165001 25.0 79.9561 111.0 80.964104 39.0 82.028297 51.0 83.012497 78.0 90.033401 32.0 91.017601 33.0 91.054298 29.0 93.033203 120.0 96.776901 24.0 96.781898 30.0 106.028397 642.0 107.012398 303.0 108.007797 93.0 108.019699 26.0 108.044098 102.0 110.023399 291.0 118.028198 107.0 119.036201 86.0 120.044098 240.0 122.0233 87.0 122.059601 102.0 134.059692 733.0 135.031494 71.0 135.043701 177.0 136.075195 76.0 150.018097 307.0 150.054596 95.0 163.025803 27.0 164.034393 52.0 178.013901 28.0 178.049698 999.0 179.033798 75.0 190.013702 91.0 193.3797 27.0 194.008896 110.0 203.992599 29.0 221.843597 32.0 222.004105 827.0 222.039505 733.0 222.087097 82.0 222.113403 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349275 PEPMASS=531.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 352.1311 Da; putative annotation: N/A; putative formula: C21H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:10772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349275 SCANS=27736 50.395199 58.0 56.283798 56.0 57.667099 61.0 59.013199 507.0 61.701 54.0 63.333698 57.0 64.446297 66.0 65.945297 64.0 68.578102 63.0 69.357803 62.0 71.013199 329.0 71.105202 60.0 72.0438 60.0 75.967499 59.0 76.983704 71.0 81.131798 65.0 83.075699 60.0 85.029198 97.0 85.754997 67.0 85.929901 56.0 86.892799 66.0 89.024101 999.0 89.932098 69.0 91.913803 193.0 101.0243 184.0 101.454803 64.0 112.985497 344.0 113.024498 292.0 119.034897 417.0 129.659607 73.0 131.035294 70.0 140.553406 68.0 143.034805 82.0 146.938507 107.0 165.813004 74.0 174.956406 72.0 179.056107 175.0 180.817993 69.0 281.413788 86.0 350.474792 80.0 352.778992 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349276 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 17.9953 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:6447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349276 SCANS=27737 95.012802 80.0 107.050797 40.0 109.031197 20.0 121.0271 32.0 121.999496 32.0 123.012497 80.0 123.041199 43.0 128.032806 87.0 130.089706 49.0 136.044998 22.0 137.022293 169.0 138.033005 34.0 139.005203 34.0 152.044601 24.0 152.070694 24.0 153.059998 36.0 166.994904 37.0 168.067703 37.0 181.009705 168.0 182.025208 71.0 183.028397 261.0 186.776993 26.0 196.0979 40.0 197.043594 189.0 198.040604 54.0 203.077393 27.0 207.086304 14.0 210.019302 42.0 211.1427 140.0 212.152893 28.0 213.053101 56.0 213.063995 84.0 240.079605 30.0 257.086914 31.0 269.035309 63.0 299.111694 150.0 313.076294 68.0 326.062286 35.0 328.096008 70.0 351.114197 90.0 357.084198 733.0 372.104401 851.0 387.127686 999.0 387.16449 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349277 PEPMASS=250.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU085153 Panthenol (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:4334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349277 SCANS=27738 56.0158 72.0 71.049797 999.0 72.045097 615.0 74.060799 569.0 99.045097 344.0 102.056099 851.0 129.824707 74.0 132.992004 82.0 204.123901 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349278 PEPMASS=891.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 716.9722 Da; putative annotation: N/A; putative formula: C28H19N3O10S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent6:scan:8371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349278 SCANS=27739 63.110298 29.0 68.250801 33.0 71.0121 64.0 72.991302 328.0 75.007004 302.0 78.957199 68.0 85.027702 412.0 87.007202 52.0 88.8983 28.0 92.191399 55.0 94.263702 32.0 95.012199 144.0 100.986198 490.0 101.022903 42.0 103.0019 249.0 105.018097 63.0 113.022697 999.0 114.0261 40.0 116.981201 35.0 157.141998 45.0 175.023193 162.0 176.013107 67.0 185.020706 46.0 193.034805 42.0 200.9991 36.0 232.918396 32.0 234.151596 31.0 277.216614 557.0 278.221802 97.0 279.232086 448.0 280.235992 59.0 283.262695 153.0 338.166412 33.0 439.321899 124.0 719.056213 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349279 PEPMASS=429.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of THYROTROPIN RELEASING HORMONE (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_B9_n:scan:23 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349279 SCANS=27740 50.1432 43.0 51.344101 43.0 56.072399 44.0 56.492802 40.0 56.666599 36.0 58.028599 44.0 67.0289 68.0 70.618103 47.0 86.482803 42.0 87.012001 38.0 87.474998 43.0 89.023102 65.0 90.697304 47.0 99.822899 53.0 108.055702 136.0 127.050301 77.0 130.133698 47.0 132.055603 188.0 135.366898 47.0 137.896896 48.0 157.011307 115.0 159.368805 51.0 167.0457 238.0 179.046204 52.0 182.662994 49.0 197.2034 50.0 203.093796 999.0 247.084305 276.0 257.022186 52.0 263.115601 59.0 269.066315 56.0 285.097992 135.0 296.051605 50.0 361.16449 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349280 PEPMASS=498.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 157.0378 Da; putative annotation: N/A; putative formula: C6H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349280 SCANS=27741 71.012398 81.0 89.022301 88.0 89.023102 105.0 89.023903 75.0 97.028198 76.0 101.021004 95.0 101.022003 177.0 101.023003 247.0 101.023903 207.0 101.024902 123.0 110.0205 120.0 110.021599 280.0 110.022697 456.0 110.023804 509.0 110.024902 351.0 110.025902 185.0 119.033096 81.0 119.034302 85.0 143.031006 103.0 143.0327 168.0 143.034302 178.0 143.035904 117.0 161.038101 98.0 161.039993 344.0 161.042007 673.0 161.0439 999.0 161.045898 923.0 161.047806 574.0 161.049698 251.0 179.048004 84.0 179.050293 270.0 179.052597 488.0 179.054794 679.0 179.057098 578.0 179.059402 347.0 179.0616 135.0 221.062698 105.0 221.065796 139.0 221.068893 107.0 263.067993 105.0 263.072113 205.0 263.076111 306.0 263.0802 285.0 263.084198 176.0 263.088287 75.0 341.102814 113.0 341.108795 141.0 341.114807 105.0 356.094391 85.0 356.100708 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349281 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349281 SCANS=27742 50.2449 16.0 52.974602 16.0 53.988602 16.0 55.6078 18.0 57.325401 15.0 58.6022 16.0 59.013302 100.0 63.346802 20.0 67.458801 19.0 71.013199 69.0 83.049698 42.0 84.543297 20.0 85.008003 19.0 89.024101 98.0 95.050003 169.0 101.024399 49.0 109.029701 47.0 109.322998 20.0 113.0242 34.0 119.035004 28.0 121.029503 999.0 141.713196 21.0 149.111801 22.0 170.414307 19.0 187.077103 64.0 189.091904 38.0 201.091904 187.0 213.092407 43.0 285.960205 21.0 293.118713 235.0 311.096191 28.0 311.12851 133.0 312.101501 41.0 315.124298 83.0 327.087891 30.0 327.124695 72.0 329.142914 54.0 387.84079 22.0 466.348511 23.0 491.19339 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349282 PEPMASS=773.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 594.3979 Da; putative annotation: N/A; putative formula: C30H58O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349282 SCANS=27743 53.143299 37.0 53.4758 38.0 55.018101 44.0 59.013 452.0 62.221699 39.0 66.887299 42.0 71.013199 353.0 73.028801 143.0 73.278999 50.0 83.013496 62.0 85.028999 153.0 89.023903 185.0 90.5737 46.0 99.008499 81.0 101.024101 500.0 104.840401 39.0 113.024498 174.0 119.035301 51.0 125.0243 49.0 161.046204 101.0 187.172302 43.0 224.177399 50.0 227.0802 45.0 319.212708 270.0 481.264893 999.0 587.891602 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349283 PEPMASS=320.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 91.8781 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349283 SCANS=27744 59.3577 10.0 61.988201 21.0 75.032501 12.0 78.959099 757.0 88.206596 15.0 96.963699 19.0 96.9701 567.0 102.949303 146.0 102.955101 16.0 103.920601 46.0 111.019997 159.0 117.978302 11.0 118.965897 56.0 124.983101 16.0 138.979996 58.0 143.798401 11.0 146.938599 122.0 146.9608 999.0 147.964096 22.0 150.979004 19.0 174.955505 369.0 180.393204 12.0 203.022903 12.0 207.936203 14.0 211.000305 52.0 239.986801 13.0 249.307098 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349284 PEPMASS=180.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.4557 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349284 SCANS=27745 41.002701 101.0 43.018501 157.0 44.998402 32.0 55.018398 102.0 56.998299 38.0 57.033901 64.0 58.834801 21.0 59.013699 999.0 71.013496 842.0 73.028702 218.0 83.011597 49.0 85.027199 88.0 85.032204 68.0 88.754303 25.0 89.0233 708.0 91.040497 29.0 97.028999 116.0 101.023399 813.0 103.0373 27.0 113.022903 125.0 115.040703 97.0 119.0327 114.0 119.041801 62.0 121.057503 37.0 131.033005 19.0 134.034393 23.0 143.038101 24.0 163.057404 176.0 179.054993 81.0 180.067902 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349285 PEPMASS=382.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Odoratin (delta mass: 68.9971 Da; putative annotation: N/A; putative formula: CH-1N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349285 SCANS=27746 134.036697 28.0 160.019501 45.0 185.126602 49.0 196.049896 50.0 212.042999 70.0 224.042999 81.0 239.036407 74.0 240.044098 56.0 252.041199 57.0 280.037415 590.0 295.026611 103.0 295.054504 165.0 296.029785 391.0 297.029785 206.0 324.021912 999.0 325.022614 76.0 336.229004 22.0 338.034485 22.0 339.029999 66.0 339.048004 605.0 339.064514 297.0 340.058197 66.0 340.074402 44.0 352.022308 896.0 352.046204 67.0 353.014587 112.0 353.032104 180.0 367.0466 974.0 368.041412 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349286 PEPMASS=447.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 268.1675 Da; putative annotation: N/A; putative formula: C15H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349286 SCANS=27747 56.455101 45.0 59.012199 999.0 62.3638 55.0 65.1633 48.0 65.186798 49.0 69.8694 65.0 71.0121 304.0 75.119904 56.0 79.6231 49.0 85.027702 104.0 89.022697 77.0 93.849197 53.0 101.022903 89.0 113.022697 67.0 161.044693 75.0 196.851196 64.0 197.1539 96.0 202.886993 58.0 207.138901 105.0 225.1483 931.0 233.3741 62.0 345.954803 63.0 434.980804 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349287 PEPMASS=699.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of salviaflaside (delta mass: 178.0258 Da; putative annotation: N/A; putative formula: C3H7N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349287 SCANS=27748 59.012299 19.0 71.012299 19.0 72.991699 108.0 89.022797 15.0 91.802002 13.0 96.958702 25.0 101.022903 16.0 109.028099 32.0 113.023003 19.0 121.028 10.0 123.043701 40.0 130.0858 16.0 133.028107 103.0 134.035995 15.0 135.0439 411.0 136.047394 14.0 137.022903 21.0 149.023193 133.0 150.027802 11.0 151.039093 36.0 160.015198 15.0 161.023193 999.0 162.026794 29.0 175.038803 20.0 177.018494 61.0 177.053802 16.0 178.025696 14.0 179.033997 274.0 185.023895 11.0 197.044601 277.0 197.063202 11.0 198.047607 10.0 221.044998 21.0 295.060608 15.0 297.113098 20.0 311.078796 26.0 319.165588 13.0 323.076813 74.0 359.078308 23.0 409.158813 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349288 PEPMASS=894.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 714.9819 Da; putative annotation: N/A; putative formula: C22H17N7O13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A6_Peach_Peach1:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349288 SCANS=27749 51.953701 88.0 56.926201 82.0 59.013302 999.0 61.987499 528.0 67.4478 100.0 70.993202 112.0 71.0131 681.0 74.722702 82.0 78.942596 90.0 82.332703 86.0 85.0289 102.0 85.141296 89.0 88.255699 100.0 89.024498 940.0 90.999802 230.0 96.935303 91.0 100.960899 521.0 101.024498 542.0 107.802498 103.0 112.986 428.0 113.024696 193.0 119.035004 164.0 126.253304 94.0 179.055603 138.0 255.230804 159.0 281.938385 868.0 315.944 168.0 337.348907 393.0 349.944702 144.0 413.960388 121.0 438.399414 500.0 523.955322 161.0 527.201172 129.0 533.304688 140.0 543.964111 395.0 805.988586 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349289 PEPMASS=655.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 504.2569 Da; putative annotation: 6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-8-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C24H40O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349289 SCANS=27750 59.013802 245.0 61.7174 56.0 71.013802 320.0 73.029503 101.0 78.958801 95.0 85.029701 69.0 89.0242 281.0 101.024399 420.0 113.024399 283.0 119.0355 103.0 125.025002 68.0 133.050995 85.0 143.036102 62.0 152.996201 123.0 161.045502 191.0 179.057098 71.0 211.170303 999.0 235.082108 227.0 253.093796 86.0 313.147614 195.0 397.134705 580.0 409.634003 47.0 415.14389 202.0 475.343292 50.0 587.220581 131.0 655.406982 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349290 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 412.1156 Da; putative annotation: N/A; putative formula: C22H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:8378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349290 SCANS=27751 51.137299 58.0 54.977699 66.0 56.505501 95.0 59.013199 764.0 62.526501 74.0 63.119701 86.0 66.333504 74.0 68.464996 81.0 70.721001 76.0 71.013298 615.0 76.351601 82.0 83.049698 92.0 87.422302 89.0 87.585403 89.0 89.024002 999.0 101.0242 329.0 112.403702 96.0 112.985802 130.0 113.0243 537.0 119.035103 432.0 125.0243 202.0 143.034805 104.0 156.576508 87.0 161.133804 296.0 169.014206 361.0 179.055801 119.0 187.112793 552.0 188.116302 99.0 197.922501 95.0 205.123398 642.0 229.123596 250.0 249.113297 569.0 250.117203 102.0 263.411102 108.0 277.020203 114.0 300.997406 106.0 331.37851 94.0 365.102295 119.0 441.118408 247.0 442.124207 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349291 PEPMASS=474.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 245.0373 Da; putative annotation: N/A; putative formula: C10H7N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349291 SCANS=27752 78.957497 696.0 96.967903 677.0 110.023003 75.0 111.018204 91.0 124.004898 17.0 128.033707 27.0 138.978195 80.0 140.033707 26.0 150.9785 56.0 160.960907 57.0 164.0336 39.0 172.960495 11.0 190.970901 51.0 192.989197 36.0 210.999695 142.0 223.604401 11.0 229.982193 26.0 247.8573 12.0 280.020111 75.0 303.003998 15.0 323.026611 999.0 324.029388 19.0 345.008514 493.0 346.014191 11.0 347.038696 51.0 349.043304 18.0 474.048187 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349292 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 63.0627 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G10:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349292 SCANS=27753 59.013302 412.0 61.9879 76.0 71.013397 360.0 79.110901 55.0 80.071098 56.0 85.029099 112.0 89.0243 201.0 98.902199 54.0 101.0243 370.0 101.618896 50.0 113.024498 92.0 129.502808 57.0 165.055695 111.0 186.033798 57.0 343.156586 79.0 361.165802 999.0 404.140015 72.0 523.217773 626.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349293 PEPMASS=644.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 465.1612 Da; putative annotation: N/A; putative formula: C26H27NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349293 SCANS=27754 53.623901 30.0 53.776699 24.0 54.823799 24.0 58.6661 22.0 59.012798 104.0 63.623901 27.0 63.641602 34.0 63.785599 26.0 71.012802 104.0 74.900398 28.0 78.958 41.0 89.023399 178.0 101.023399 99.0 109.486504 27.0 109.551003 26.0 113.023399 74.0 119.033997 82.0 125.023598 33.0 129.991394 26.0 143.0345 59.0 161.044998 35.0 168.042297 245.0 169.832504 25.0 179.055496 100.0 202.1194 25.0 203.297104 27.0 219.361099 40.0 228.064194 72.0 235.082596 42.0 253.093307 44.0 354.227997 26.0 415.145691 999.0 477.949402 32.0 513.89917 30.0 615.863892 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349294 PEPMASS=699.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 520.3284 Da; putative annotation: N/A; putative formula: C25H49N2O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:5846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349294 SCANS=27755 50.695499 36.0 59.013699 265.0 70.283997 37.0 71.013901 154.0 79.957199 55.0 83.014 49.0 83.147202 49.0 86.227402 34.0 87.008904 63.0 89.024498 389.0 97.029602 71.0 99.398201 39.0 101.024597 254.0 103.0112 38.0 113.024597 137.0 116.645203 37.0 116.928596 64.0 117.4543 37.0 119.035301 104.0 125.024597 138.0 143.035294 67.0 161.045807 62.0 179.056503 64.0 215.211105 296.0 235.082397 123.0 242.680496 38.0 253.092499 50.0 255.2332 948.0 287.31839 38.0 288.140594 39.0 317.154785 40.0 334.029114 38.0 355.424591 43.0 397.135895 999.0 415.145813 391.0 653.378418 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349295 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 106.0414 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:1778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349295 SCANS=27756 54.058399 13.0 54.807899 12.0 57.332298 11.0 59.013199 95.0 71.013397 135.0 72.992599 25.0 83.013603 16.0 85.029198 38.0 87.008003 15.0 87.310997 13.0 88.990501 13.0 89.024101 107.0 95.013702 23.0 101.024498 101.0 108.021698 185.0 109.548599 14.0 111.008698 17.0 113.0242 36.0 119.034897 63.0 121.0298 14.0 122.037102 18.0 123.008904 53.0 123.045097 86.0 124.016403 57.0 125.187202 13.0 133.029099 16.0 136.016403 17.0 137.061401 12.0 147.045303 26.0 149.024399 36.0 150.032303 109.0 157.713303 14.0 165.055496 52.0 177.0186 36.0 178.0271 545.0 193.050507 999.0 230.651596 14.0 319.803192 15.0 373.112701 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349296 PEPMASS=387.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060"" (delta mass: 234.0738 Da; putative annotation: N/A; putative formula: C9H14O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349296 SCANS=27757 58.005501 13.0 59.0103 16.0 59.013199 251.0 71.013397 115.0 73.029297 12.0 85.029198 125.0 89.0243 57.0 95.013702 116.0 99.008598 12.0 101.024399 43.0 108.021797 839.0 109.029503 247.0 113.024696 25.0 119.035103 19.0 122.861 11.0 123.008698 68.0 135.044495 15.0 151.039398 13.0 152.011597 594.0 153.019394 133.0 163.112701 40.0 214.683304 11.0 357.08371 25.0 369.082794 115.0 387.093292 999.0 387.166504 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349297 PEPMASS=985.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gingerglycolipid B (delta mass: 308.2348 Da; putative annotation: N/A; putative formula: C19H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:7616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349297 SCANS=27758 71.012299 21.0 87.007103 14.0 89.022797 38.0 101.023003 38.0 113.023003 31.0 119.033401 19.0 125.023003 41.0 143.033493 24.0 161.044403 31.0 179.055099 41.0 217.071701 17.0 235.081894 65.0 259.081604 13.0 277.217285 34.0 279.232788 999.0 281.248505 27.0 287.078094 29.0 305.087585 32.0 323.098785 21.0 379.124512 237.0 397.134796 628.0 415.145386 114.0 659.364685 74.0 677.375427 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349298 PEPMASS=651.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 472.2097 Da; putative annotation: N/A; putative formula: C26H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349298 SCANS=27759 55.0173 32.0 57.0331 46.0 59.012402 999.0 71.012299 694.0 73.028 169.0 75.007301 42.0 83.012299 71.0 83.048698 102.0 85.028 249.0 87.007202 48.0 89.022903 500.0 95.012398 82.0 97.027802 18.0 99.007202 79.0 101.022903 696.0 111.043701 23.0 113.023003 422.0 119.033501 215.0 123.080101 33.0 125.095802 55.0 129.017899 21.0 129.054398 86.0 131.033493 25.0 141.090698 62.0 143.033493 41.0 159.028702 36.0 161.044403 110.0 165.054306 79.0 169.085602 16.0 177.127502 25.0 179.055099 38.0 187.096802 20.0 193.122696 24.0 205.123596 14.0 209.078705 341.0 212.119797 14.0 213.127304 43.0 221.081604 17.0 231.138901 37.0 249.149796 28.0 271.17041 60.0 289.181793 37.0 307.191711 17.0 309.150909 37.0 327.161499 19.0 419.160492 20.0 441.14801 115.0 565.270081 15.0 591.242676 14.0 651.266113 534.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349299 PEPMASS=649.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 470.1944 Da; putative annotation: N/A; putative formula: C21H27N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096898_n:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349299 SCANS=27760 50.886501 47.0 56.962002 44.0 57.033001 120.0 59.0098 50.0 59.012402 858.0 63.337002 40.0 71.012299 999.0 71.048798 59.0 72.991699 57.0 73.028 355.0 75.589897 48.0 78.957397 123.0 83.0121 119.0 85.027901 510.0 87.007103 103.0 89.022797 467.0 95.012199 185.0 96.968201 523.0 97.027901 68.0 99.0075 88.0 101.023102 933.0 107.0485 71.0 113.023003 530.0 119.033798 102.0 121.028297 107.0 141.090897 64.0 159.028595 85.0 161.044403 146.0 161.096207 66.0 165.0914 166.0 175.096497 401.0 183.1035 56.0 199.111801 201.0 209.081406 297.0 227.144104 361.0 245.155197 106.0 301.109985 71.0 316.418793 52.0 347.191193 77.0 441.267212 65.0 443.207489 309.0 461.219299 70.0 576.193787 60.0 605.259094 137.0 649.252991 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349300 PEPMASS=398.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 205.0934 Da; putative annotation: N/A; putative formula: C5H7N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349300 SCANS=27761 57.033298 103.0 59.0126 353.0 60.0159 59.0 71.012497 206.0 72.0159 79.0 72.991699 207.0 73.028099 76.0 73.995003 22.0 75.007202 110.0 79.956001 248.0 80.963997 41.0 85.023102 39.0 85.028099 524.0 85.033203 29.0 86.031197 152.0 87.007301 69.0 89.023102 142.0 90.0261 28.0 95.012398 110.0 95.048698 114.0 96.0159 50.0 99.007301 127.0 100.010803 38.0 101.023003 67.0 103.002403 88.0 113.023102 516.0 113.030701 39.0 114.026497 173.0 115.002296 42.0 117.017998 57.0 129.018707 28.0 130.513199 22.0 131.033905 46.0 133.012604 26.0 135.044907 23.0 148.052094 55.0 175.024307 75.0 192.110001 33.0 193.034698 121.0 194.038193 54.0 217.0867 122.0 222.119507 30.0 228.994705 21.0 235.097305 23.0 245.761993 21.0 287.079803 20.0 315.736694 21.0 318.137787 21.0 318.170593 999.0 398.125092 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349301 PEPMASS=275.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 123.0687 Da; putative annotation: N/A; putative formula: C7H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N2_neg_1:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349301 SCANS=27762 57.033699 36.0 59.012699 38.0 71.0494 21.0 79.956398 48.0 80.964104 81.0 81.033501 19.0 83.012802 46.0 95.049301 50.0 96.9589 27.0 108.044502 26.0 109.065002 22.0 121.064903 19.0 122.060097 23.0 134.060501 21.0 136.039597 25.0 136.075806 184.0 138.055298 91.0 149.059692 19.0 150.055496 31.0 152.070908 105.0 161.072205 103.0 173.059402 25.0 175.075607 35.0 180.042801 24.0 187.075302 34.0 187.112793 32.0 189.091599 25.0 195.066696 60.0 203.071503 32.0 203.094696 53.0 207.0121 209.0 213.092499 44.0 213.128098 29.0 214.123505 90.0 215.108093 20.0 216.078598 20.0 227.082596 20.0 228.090607 85.0 231.067596 47.0 231.1008 102.0 231.139297 96.0 232.134201 45.0 242.106598 152.0 257.082397 28.0 257.093689 20.0 257.1297 999.0 275.058197 77.0 275.094788 252.0 275.130096 203.0 275.165802 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349302 PEPMASS=287.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 138.1048 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097171_n:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349302 SCANS=27763 57.033001 52.0 59.012501 836.0 71.012199 61.0 73.027901 41.0 83.048897 102.0 85.028 205.0 87.007103 30.0 87.043701 97.0 88.986198 26.0 89.022797 18.0 95.0485 18.0 97.027901 29.0 97.064499 29.0 99.043602 51.0 101.059097 20.0 109.0644 47.0 111.043602 17.0 113.059402 32.0 115.038803 19.0 125.022499 21.0 125.059601 85.0 127.074997 62.0 129.054703 93.0 135.079895 22.0 137.096603 93.0 139.074707 23.0 145.049301 23.0 151.075607 21.0 153.090897 60.0 155.070496 17.0 165.091202 27.0 169.085907 44.0 171.100204 18.0 175.096893 101.0 183.102097 17.0 199.133698 18.0 209.117905 55.0 213.043793 25.0 215.089706 104.0 225.113602 28.0 225.149506 22.0 227.128601 73.0 241.039398 98.0 243.124603 24.0 243.159805 38.0 257.140991 20.0 259.079498 40.0 269.139191 44.0 287.116608 69.0 287.150208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349303 PEPMASS=357.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 178.0625 Da; putative annotation: AH0675000 - 30.0 eV; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060152:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349303 SCANS=27764 90.918098 21.0 95.539001 20.0 98.446404 22.0 121.029297 82.0 123.0448 70.0 129.489807 23.0 131.464005 25.0 131.471298 30.0 131.477005 24.0 131.4897 48.0 131.498398 117.0 131.505798 56.0 131.512894 97.0 131.518097 38.0 131.524307 56.0 131.530396 51.0 131.551605 37.0 131.559006 27.0 131.602005 32.0 136.052704 28.0 139.379303 22.0 146.465897 20.0 147.044907 366.0 148.048401 27.0 149.584702 21.0 161.060593 53.0 169.513199 21.0 184.853897 22.0 191.071198 144.0 195.065002 21.0 198.784302 34.0 199.175201 22.0 202.9272 23.0 206.058594 51.0 209.081604 578.0 210.085602 44.0 221.081497 111.0 266.095215 35.0 281.117401 178.0 283.415894 21.0 295.133087 81.0 298.120392 415.0 299.123901 73.0 299.162506 23.0 311.130005 50.0 313.14389 999.0 314.147491 187.0 342.109985 570.0 343.113098 91.0 350.252289 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349304 PEPMASS=713.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 534.21 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349304 SCANS=27765 51.7514 80.0 53.2738 94.0 59.012299 999.0 66.430099 87.0 70.075104 84.0 71.012299 805.0 81.442398 87.0 83.012299 106.0 85.028099 162.0 89.022903 657.0 94.992996 121.0 99.007103 114.0 101.023003 723.0 106.411797 102.0 113.023003 450.0 115.0905 108.0 119.033798 512.0 153.054199 168.0 159.3349 151.0 194.843002 101.0 304.040894 120.0 362.725494 114.0 390.164215 110.0 419.171509 228.0 522.708374 117.0 551.221924 160.0 626.020874 109.0 641.220215 123.0 654.419128 117.0 713.264771 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349305 PEPMASS=558.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 367.09 Da; putative annotation: N/A; putative formula: C16H17NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-NEB24e:scan:4961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349305 SCANS=27766 68.049797 14.0 71.0121 14.0 73.421097 13.0 83.0121 44.0 83.825203 14.0 84.020103 14.0 85.027702 238.0 86.666 13.0 94.694504 14.0 96.958504 21.0 98.837303 15.0 120.2239 15.0 129.0177 23.0 130.926697 15.0 147.028305 29.0 159.028793 127.0 191.018707 186.0 209.029205 999.0 269.839111 15.0 286.603607 16.0 294.861206 16.0 300.078186 16.0 382.497009 16.0 392.176392 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349306 PEPMASS=345.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1698_Ld1s_spleen_P79_2_20200815065637:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349306 SCANS=27767 59.008801 22.0 71.008202 29.0 78.954803 390.0 87.005898 54.0 91.168602 15.0 95.337502 14.0 96.959396 21.0 96.968697 999.0 96.973503 21.0 101.793297 14.0 108.089203 15.0 115.002998 85.0 124.0065 78.0 134.046494 56.0 135.050293 30.0 168.990005 147.0 173.024002 14.0 175.024506 169.0 181.965393 34.0 219.207108 15.0 223.515396 16.0 232.900696 21.0 247.985901 14.0 311.890686 15.0 345.072601 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349307 PEPMASS=156.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349307 SCANS=27768 58.0061 151.0 59.013699 46.0 69.833 13.0 71.014 193.0 72.045799 13.0 75.648499 14.0 79.957397 50.0 80.965401 19.0 84.0457 999.0 94.030098 24.0 96.045502 27.0 111.009003 27.0 111.020103 75.0 112.023697 286.0 126.056198 52.0 128.071701 28.0 138.056198 14.0 143.598099 16.0 154.050903 18.0 155.979797 21.0 156.051697 28.0 156.066605 597.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349308 PEPMASS=552.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 373.2462 Da; putative annotation: N/A; putative formula: C19H35NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349308 SCANS=27769 55.017899 69.0 56.587799 17.0 56.590801 41.0 57.0336 34.0 59.0098 12.0 59.012901 566.0 59.015999 12.0 71.013 396.0 72.992203 22.0 73.028702 129.0 83.0131 77.0 85.0289 214.0 85.033798 15.0 87.008202 24.0 89.023804 237.0 89.029297 12.0 95.013397 28.0 97.0289 18.0 99.008301 61.0 101.017303 19.0 101.018997 11.0 101.024002 611.0 101.030899 15.0 113.016403 11.0 113.0242 221.0 113.031601 11.0 119.034798 98.0 120.917603 10.0 125.0243 12.0 131.035294 19.0 143.034393 41.0 159.029999 18.0 161.045395 155.0 179.055801 59.0 347.243408 328.0 509.296112 999.0 509.356689 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349309 PEPMASS=851.675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 672.6188 Da; putative annotation: N/A; putative formula: C44H76N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349309 SCANS=27770 59.012798 73.0 71.012604 54.0 73.368797 13.0 89.023499 157.0 101.023598 86.0 113.023598 45.0 119.034103 81.0 143.034393 21.0 161.045197 62.0 179.055801 110.0 612.99353 10.0 646.612488 42.0 671.62207 19.0 724.200012 15.0 808.668884 999.0 851.688293 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349310 PEPMASS=661.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349310 SCANS=27771 65.002197 27.0 83.012703 18.0 91.0177 11.0 93.033302 21.0 100.315399 11.0 100.954002 11.0 107.012604 24.0 117.033203 80.0 141.033203 14.0 143.048798 15.0 146.155807 12.0 146.609299 11.0 151.002502 46.0 154.041107 17.0 155.048996 36.0 155.8004 12.0 159.043594 54.0 161.022995 12.0 163.002594 12.0 165.969498 14.0 171.044006 26.0 173.023407 19.0 181.068695 11.0 182.036407 35.0 183.044006 157.0 185.023407 23.0 187.0392 16.0 199.039093 15.0 211.039307 48.0 213.054596 16.0 227.033997 117.0 250.103104 15.0 255.0289 518.0 257.045105 13.0 271.626709 12.0 272.019012 11.0 277.955688 12.0 283.023987 999.0 284.031586 84.0 285.039795 810.0 307.021912 22.0 325.019287 13.0 352.005707 13.0 373.569702 13.0 430.088989 290.0 431.096893 289.0 447.091888 220.0 593.150574 61.0 626.768494 13.0 656.692505 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349311 PEPMASS=535.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4,6-dihydroxy-2,3-dimethylbenzoate (delta mass: 340.1317 Da; putative annotation: N/A; putative formula: C12H26N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5_neg:scan:2669 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349311 SCANS=27772 52.172901 17.0 55.549999 18.0 57.033401 19.0 57.3018 18.0 59.012901 26.0 60.986099 18.0 61.987598 19.0 66.951698 19.0 68.994904 38.0 73.028397 27.0 74.838699 17.0 87.429703 18.0 95.734001 16.0 112.984398 88.0 117.0327 18.0 119.049202 531.0 119.743202 17.0 120.052803 36.0 121.028801 35.0 136.016495 41.0 136.0513 21.0 145.028702 164.0 146.0354 27.0 151.038803 88.0 161.024399 18.0 163.039307 999.0 164.042999 101.0 177.054001 86.0 204.373703 21.0 208.3311 22.0 217.561096 133.0 294.088409 26.0 303.296906 31.0 309.112915 22.0 318.073486 20.0 333.207794 38.0 351.215912 22.0 357.135712 25.0 406.564911 18.0 503.169495 93.0 504.174194 46.0 507.595306 22.0 523.58667 23.0 535.197021 44.0 535.328674 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349312 PEPMASS=567.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 40.0 eV (delta mass: 386.1382 Da; putative annotation: N/A; putative formula: C21H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096999_n:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349312 SCANS=27773 56.4734 96.0 59.012501 999.0 59.2896 87.0 63.0163 101.0 71.012398 522.0 73.028198 175.0 85.028 240.0 89.023102 661.0 90.1054 117.0 101.022903 368.0 113.023399 194.0 119.033997 158.0 120.747398 115.0 121.028297 871.0 125.0448 124.0 139.185501 102.0 162.488495 112.0 181.050003 390.0 183.028397 126.0 192.041794 103.0 195.065796 132.0 197.045105 545.0 209.046005 197.0 210.052994 320.0 211.9133 127.0 224.069107 201.0 225.076904 489.0 334.331909 134.0 341.090302 402.0 344.126892 199.0 345.135712 402.0 359.151398 730.0 387.14679 268.0 389.163605 188.0 403.139191 137.0 404.145111 326.0 405.147003 342.0 407.253906 122.0 472.843201 131.0 521.21167 584.0 538.973022 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349313 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 448.1373 Da; putative annotation: N/A; putative formula: C17H21N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349313 SCANS=27774 59.012402 169.0 81.106102 65.0 85.028 281.0 86.111099 63.0 87.007301 101.0 91.805603 90.0 95.0121 121.0 99.006897 93.0 113.023003 467.0 126.431999 83.0 135.0439 999.0 173.717407 72.0 175.023407 87.0 311.077087 232.0 353.18631 79.0 432.718811 76.0 619.801514 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349314 PEPMASS=780.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 601.484 Da; putative annotation: N/A; putative formula: C34H68NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:7580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349314 SCANS=27775 59.0126 323.0 60.557499 37.0 62.285 41.0 63.663101 38.0 66.462196 35.0 68.5196 33.0 71.012398 135.0 71.355904 37.0 80.915604 59.0 82.731201 38.0 89.023003 116.0 101.0233 45.0 112.560097 40.0 113.023003 62.0 115.918999 41.0 119.033302 46.0 139.145203 39.0 179.055298 68.0 216.895798 34.0 261.499695 41.0 341.16861 42.0 383.75119 42.0 564.497375 157.0 744.445129 36.0 744.563171 999.0 745.564575 75.0 780.538574 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349315 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 124.1253 Da; putative annotation: N/A; putative formula: C9H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5F_neg:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349315 SCANS=27776 50.676601 46.0 57.0336 152.0 58.028801 45.0 59.012798 96.0 68.994698 77.0 71.012703 63.0 72.991997 67.0 83.049103 84.0 87.007698 88.0 99.007797 136.0 112.984596 162.0 123.043701 66.0 178.992203 77.0 191.143204 53.0 192.988205 52.0 198.998199 176.0 207.902298 49.0 215.142593 63.0 217.1586 61.0 219.005005 104.0 220.076508 129.0 221.115295 44.0 223.132599 199.0 233.154404 615.0 234.156906 91.0 235.133102 81.0 235.170197 214.0 259.132996 99.0 259.165985 47.0 261.14859 164.0 262.155304 43.0 277.144714 999.0 277.1763 61.0 278.147705 136.0 279.127289 71.0 279.159698 380.0 279.194 88.0 300.630188 49.0 305.140106 260.0 306.143005 40.0 321.134003 528.0 321.171997 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349316 PEPMASS=393.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 242.188 Da; putative annotation: N/A; putative formula: C14H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349316 SCANS=27777 50.798302 53.0 53.433102 51.0 55.0182 65.0 56.234001 53.0 59.0131 999.0 71.013199 673.0 73.0289 270.0 82.756699 63.0 83.0131 77.0 85.028999 112.0 86.0009 70.0 86.625397 63.0 89.023903 214.0 91.039597 676.0 92.738899 57.0 99.008301 148.0 100.611801 63.0 101.0242 926.0 113.023804 98.0 115.614899 80.0 125.0242 155.0 133.050903 126.0 151.2267 67.0 157.050903 78.0 162.963104 82.0 175.060898 105.0 211.148102 68.0 250.037201 77.0 319.214111 149.0 333.262695 107.0 349.637909 88.0 393.250214 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349317 PEPMASS=287.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 87.9712 Da; putative annotation: N/A; putative formula: C2HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349317 SCANS=27778 76.961197 14.0 89.051903 13.0 103.918999 22.0 195.0112 41.0 197.0271 31.0 199.042801 53.0 221.474792 60.0 239.000702 23.0 241.016098 101.0 243.008194 21.0 243.032303 999.0 274.149506 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349318 PEPMASS=279.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 51.069 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:9_b1t1_double_KO:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349318 SCANS=27779 50.0639 87.0 51.357201 88.0 94.547798 89.0 112.054298 120.0 113.687103 97.0 154.299194 95.0 211.131607 95.0 213.370697 100.0 235.181702 999.0 235.433899 109.0 279.12851 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349319 PEPMASS=713.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 372.1561 Da; putative annotation: N/A; putative formula: C25H26O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098375_n:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349319 SCANS=27780 59.012402 306.0 69.417099 35.0 71.012299 194.0 73.027901 144.0 79.619003 37.0 85.028 72.0 87.007599 38.0 89.023003 220.0 101.022903 159.0 113.022903 79.0 118.275398 33.0 119.033302 44.0 138.031097 44.0 144.396606 36.0 144.5401 36.0 151.039093 157.0 155.106796 41.0 179.055206 66.0 189.111801 291.0 197.045303 77.0 197.081406 45.0 201.005997 45.0 217.107605 85.0 301.109589 55.0 326.116699 72.0 329.140686 71.0 341.087891 89.0 341.139313 215.0 371.110809 46.0 389.161804 56.0 398.026703 44.0 402.325989 37.0 476.168213 75.0 488.171204 62.0 491.192902 999.0 503.124908 55.0 503.192688 763.0 521.202881 208.0 613.648621 43.0 644.666626 42.0 673.968811 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349320 PEPMASS=170.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349320 SCANS=27781 79.022003 36.0 83.013496 172.0 84.045303 154.0 95.039001 37.0 98.024399 87.0 100.0401 75.0 101.024399 50.0 108.045303 50.0 110.025002 56.0 121.5327 37.0 123.2808 37.0 124.040298 69.0 126.055901 69.0 126.100502 91.0 128.0354 999.0 132.868301 42.0 134.865799 189.0 152.035294 208.0 169.8349 41.0 170.046402 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349321 PEPMASS=496.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 317.1833 Da; putative annotation: N/A; putative formula: C15H27NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F9_714:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349321 SCANS=27782 50.361 90.0 59.012901 867.0 71.013199 402.0 72.326103 92.0 72.7183 95.0 73.135002 100.0 77.9338 103.0 85.007103 98.0 85.0289 198.0 89.023903 595.0 101.023804 590.0 104.276299 117.0 113.024002 276.0 114.446297 111.0 115.723 104.0 119.034897 197.0 136.751694 103.0 179.056 140.0 186.3517 111.0 217.302902 111.0 246.761093 121.0 291.181885 129.0 292.709808 116.0 453.233398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349322 PEPMASS=595.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantethine (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:17:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349322 SCANS=27783 59.012798 126.0 69.029198 14.0 70.028702 59.0 71.012802 17.0 71.049103 55.0 74.005997 46.0 74.501404 13.0 82.028801 15.0 83.524498 11.0 87.055603 15.0 91.063004 12.0 99.044098 17.0 110.006104 20.0 111.055397 23.0 116.016502 78.0 116.070999 35.0 126.001099 11.0 128.016693 568.0 128.070801 147.0 129.055603 17.0 130.032196 212.0 135.854294 13.0 142.729904 12.0 145.043396 81.0 146.081604 999.0 147.059494 54.0 154.473297 13.0 187.054199 16.0 193.529007 12.0 199.1091 20.0 217.119202 213.0 217.951904 11.0 229.1017 14.0 257.097107 94.0 259.112213 54.0 275.107605 650.0 277.123108 621.0 317.118408 195.0 319.133606 35.0 345.369904 14.0 389.250305 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349323 PEPMASS=351.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 172.036 Da; putative annotation: N/A; putative formula: C4N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_13:scan:3084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349323 SCANS=27784 58.962002 168.0 59.012299 999.0 59.653599 148.0 60.934601 162.0 62.769699 152.0 69.172401 135.0 71.012199 566.0 73.1343 146.0 74.539001 134.0 84.269897 151.0 89.022903 961.0 101.022697 320.0 119.033096 195.0 134.614502 152.0 146.667999 153.0 149.001007 149.0 149.194901 156.0 149.582504 171.0 172.383102 149.0 179.055893 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349324 PEPMASS=267.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 72.0951 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349324 SCANS=27785 59.012798 999.0 61.987301 22.0 69.0336 16.0 71.012802 285.0 73.028503 445.0 75.007698 26.0 83.012802 95.0 85.028503 41.0 87.007698 23.0 89.017097 12.0 89.023399 396.0 95.012703 18.0 97.028503 11.0 99.007797 35.0 101.023399 517.0 110.071503 27.0 113.014198 14.0 113.023399 313.0 119.0336 38.0 125.023804 17.0 129.018295 61.0 131.033905 99.0 135.030502 42.0 143.033997 24.0 149.044601 17.0 154.0616 25.0 155.034195 17.0 159.029602 17.0 161.044907 51.0 167.021698 14.0 169.097305 11.0 177.039902 101.0 223.155701 37.0 267.074585 57.0 267.109192 18.0 267.145294 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349325 PEPMASS=368.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 175.0946 Da; putative annotation: N/A; putative formula: C8H18NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:5846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349325 SCANS=27786 58.005501 60.0 59.013 76.0 59.013199 133.0 59.013401 181.0 59.013599 151.0 59.013802 90.0 71.012703 93.0 71.012901 303.0 71.013199 597.0 71.013496 898.0 71.013802 853.0 71.014099 534.0 71.014397 238.0 71.014603 57.0 72.991997 164.0 72.992302 461.0 72.992599 781.0 72.992897 999.0 72.993202 765.0 72.9935 442.0 72.993797 136.0 75.0084 58.0 85.028503 81.0 85.0289 169.0 85.029297 262.0 85.029701 270.0 85.029999 177.0 85.030403 88.0 89.023903 97.0 89.0243 145.0 89.024696 132.0 89.025101 81.0 101.023903 89.0 101.024399 117.0 101.024902 91.0 103.003098 67.0 103.003601 101.0 103.004097 96.0 103.004601 58.0 113.022797 57.0 113.023399 139.0 113.023903 230.0 113.024498 269.0 113.025101 192.0 113.025597 105.0 193.033005 77.0 193.034195 136.0 193.035507 182.0 193.036804 145.0 193.037994 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349326 PEPMASS=629.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:3449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349326 SCANS=27787 59.227402 59.0 65.051399 82.0 67.518303 73.0 67.817902 70.0 70.898201 72.0 73.363197 68.0 76.823196 63.0 80.352303 61.0 84.849197 63.0 98.108002 67.0 106.2537 64.0 120.715897 75.0 123.436302 79.0 125.006699 69.0 127.726097 71.0 128.066101 62.0 134.634003 63.0 146.899902 70.0 152.930099 84.0 153.751404 68.0 154.107605 66.0 157.482101 66.0 157.766205 79.0 183.044098 170.0 211.038895 79.0 216.451797 76.0 216.458801 250.0 227.034195 150.0 255.028793 533.0 283.0242 999.0 284.031403 107.0 285.039703 705.0 321.236786 66.0 340.968414 71.0 430.088898 380.0 431.096588 347.0 447.091187 337.0 479.995605 69.0 566.22522 76.0 593.150696 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349327 PEPMASS=496.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 267.9821 Da; putative annotation: N/A; putative formula: C6H8N2O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:3786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349327 SCANS=27788 59.012299 78.0 61.141499 13.0 61.9869 99.0 78.953003 35.0 78.957497 999.0 88.986603 96.0 96.968102 668.0 97.180099 13.0 103.438599 12.0 111.018402 125.0 119.015701 22.0 138.979294 73.0 150.979599 74.0 158.887207 17.0 169.978806 14.0 192.990005 26.0 211.001007 173.0 280.022003 109.0 299.771088 15.0 323.028595 984.0 324.031097 34.0 358.388306 16.0 370.869904 29.0 400.237915 25.0 401.270905 19.0 419.281006 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349328 PEPMASS=383.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 208.0321 Da; putative annotation: N/A; putative formula: C9H10N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349328 SCANS=27789 57.0331 17.0 59.012402 189.0 68.994102 32.0 71.012299 114.0 72.991501 20.0 74.989304 31.0 75.007103 68.0 78.957497 19.0 85.027901 234.0 86.989098 35.0 87.007004 34.0 89.022697 26.0 90.000099 11.0 92.9263 27.0 95.012497 83.0 97.027802 21.0 99.007004 106.0 103.002098 59.0 112.983803 142.0 113.022697 665.0 115.001801 31.0 117.017799 51.0 120.994797 69.0 125.022697 244.0 128.999207 10.0 129.017197 28.0 134.045395 999.0 135.029297 34.0 144.064804 13.0 157.0121 14.0 175.022995 146.0 176.037003 28.0 188.036896 44.0 217.001099 17.0 219.003296 13.0 223.037201 21.0 242.032806 23.0 248.058197 27.0 261.08429 15.0 267.071991 13.0 301.053314 615.0 322.997986 11.0 323.035095 55.0 339.096497 12.0 348.136414 27.0 383.022491 16.0 383.114197 199.0 383.176208 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349329 PEPMASS=937.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Corilagin (delta mass: 304.0218 Da; putative annotation: N/A; putative formula: C14H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349329 SCANS=27790 275.018799 126.0 283.995392 22.0 293.028595 11.0 295.045013 29.0 299.990387 27.0 300.997986 999.0 302.00119 49.0 313.055603 124.0 419.061005 221.0 421.076904 92.0 445.041107 18.0 447.056885 14.0 463.051788 17.0 465.066498 601.0 466.070496 40.0 483.076904 64.0 553.060303 13.0 571.072327 58.0 589.08252 107.0 590.086487 16.0 597.049316 14.0 599.067322 84.0 615.062317 54.0 617.076721 90.0 635.088013 89.0 723.080872 16.0 741.092773 315.0 742.096619 31.0 749.05957 11.0 767.071716 858.0 768.075073 89.0 769.087097 18.0 785.082581 400.0 786.085022 45.0 893.1026 105.0 894.107727 12.0 919.076172 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349330 PEPMASS=239.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 42.0829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_7:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349330 SCANS=27791 50.040298 22.0 51.2066 21.0 52.6245 20.0 56.216202 21.0 64.548103 21.0 71.049202 30.0 74.023598 245.0 83.049004 68.0 96.958801 58.0 108.989403 38.0 109.934402 20.0 112.984001 37.0 119.9114 24.0 132.989594 56.0 144.8694 24.0 151.111694 524.0 152.115601 35.0 153.376099 21.0 154.992004 111.0 155.010696 31.0 156.658493 21.0 170.986603 146.0 171.000702 28.0 174.997894 61.0 177.091095 47.0 178.991302 87.0 181.897095 48.0 183.911102 55.0 190.992203 98.0 195.1017 999.0 195.117798 17.0 195.134293 28.0 196.104507 88.0 198.980301 107.0 198.998703 122.0 201.921402 25.0 218.985504 108.0 219.008102 42.0 221.079895 42.0 238.992096 227.0 239.065704 89.0 239.091003 456.0 239.164505 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349331 PEPMASS=682.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 341.1238 Da; putative annotation: N/A; putative formula: C23H19NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349331 SCANS=27792 83.3349 64.0 86.197899 69.0 95.527802 76.0 101.0242 197.0 110.8591 66.0 134.569 77.0 143.035294 99.0 161.045502 999.0 179.055496 340.0 281.087494 128.0 300.601501 91.0 325.489014 83.0 341.108704 157.0 367.27121 74.0 383.120605 325.0 425.131104 114.0 443.142487 111.0 539.137329 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349332 PEPMASS=283.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 108.2374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:6251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349332 SCANS=27793 55.017601 12.0 57.0331 47.0 59.012299 434.0 59.021099 12.0 68.996597 12.0 71.012299 116.0 72.9916 38.0 73.027901 16.0 74.023102 37.0 75.007202 226.0 78.957497 36.0 83.012398 16.0 85.027901 493.0 87.007103 97.0 89.022697 75.0 95.012199 153.0 99.007103 201.0 99.014297 11.0 101.022903 13.0 103.002098 69.0 107.0485 492.0 111.007202 17.0 113.022697 999.0 114.026299 22.0 115.002197 49.0 117.017502 108.0 118.967796 35.0 129.017502 87.0 157.012497 35.0 175.022903 154.0 200.9543 59.0 201.023499 106.0 202.026398 15.0 204.028702 20.0 220.133698 27.0 265.070312 23.0 283.080414 287.0 283.189514 27.0 283.262085 371.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349333 PEPMASS=481.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 288.1996 Da; putative annotation: N/A; putative formula: C13H30N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060121:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349333 SCANS=27794 126.674797 20.0 131.066803 22.0 131.400101 25.0 131.4216 34.0 131.470596 51.0 131.478104 76.0 131.484802 131.0 131.496307 58.0 131.501801 83.0 131.511002 43.0 131.514404 38.0 131.524994 33.0 131.600403 26.0 133.156906 22.0 154.719498 26.0 157.013397 27.0 175.023499 30.0 181.540604 21.0 287.201385 62.0 310.402496 22.0 324.498199 23.0 334.468689 21.0 359.222992 31.0 363.216705 73.0 364.219788 20.0 370.596405 28.0 375.216797 44.0 389.152802 23.0 405.228088 64.0 411.50531 22.0 421.222198 139.0 422.222687 31.0 451.23349 151.0 462.731598 25.0 463.233093 999.0 464.236511 217.0 472.509308 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349334 PEPMASS=398.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 256.9844 Da; putative annotation: N/A; putative formula: C9H11NP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:10955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349334 SCANS=27795 61.988098 29.0 70.0998 72.0 71.013901 22.0 73.6408 16.0 81.034302 17.0 89.024399 436.0 95.013901 23.0 121.029404 68.0 130.529495 19.0 165.019302 26.0 171.756607 17.0 217.967499 21.0 227.987198 30.0 229.967407 28.0 245.9608 21.0 255.983398 57.0 269.508514 20.0 269.961395 21.0 273.992889 21.0 311.969513 93.0 313.072113 25.0 315.967102 29.0 326.996307 53.0 338.961395 23.0 339.966095 172.0 340.970093 33.0 345.01001 26.0 352.996613 39.0 353.995789 38.0 354.990692 999.0 355.994293 157.0 373.000885 41.0 386.98291 42.0 397.224304 28.0 398.982788 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349335 PEPMASS=248.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 97.0158 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349335 SCANS=27796 84.0476 396.0 91.018501 71.0 92.050499 228.0 93.0364 158.0 94.028198 87.0 104.044601 30.0 105.030197 31.0 106.030899 231.0 106.065498 77.0 108.042099 224.0 116.070503 64.0 119.015602 65.0 120.0457 303.0 120.081299 25.0 121.033897 33.0 122.063301 140.0 131.051804 17.0 132.0448 94.0 133.029602 69.0 133.067902 52.0 134.022003 104.0 134.040802 35.0 134.064804 164.0 135.034195 35.0 136.035202 35.0 143.049606 18.0 144.043106 36.0 146.026199 27.0 146.061096 189.0 147.039795 91.0 148.038803 82.0 148.051804 73.0 148.077499 145.0 150.056595 55.0 158.063095 56.0 158.078796 84.0 160.039795 113.0 160.079102 38.0 161.049393 114.0 162.052094 95.0 176.070801 505.0 186.054901 92.0 204.066101 999.0 248.084106 47.0 248.094193 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349336 PEPMASS=239.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349336 SCANS=27797 92.026802 11.0 108.021698 166.0 123.045403 12.0 136.016602 999.0 136.022797 20.0 136.025696 20.0 151.0401 73.0 152.011597 60.0 167.035004 587.0 173.5 22.0 180.0065 81.0 195.029907 250.0 202.078796 170.0 202.095901 35.0 202.100601 23.0 239.019806 654.0 239.077301 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349337 PEPMASS=180.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 47.9236 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_B_2_NEG_C18:scan:6271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349337 SCANS=27798 52.596199 51.0 55.0186 93.0 57.0341 67.0 59.013599 999.0 61.9883 136.0 68.0989 59.0 68.995697 67.0 71.013603 785.0 73.029297 210.0 77.403 56.0 81.6903 46.0 83.013702 62.0 85.029297 82.0 89.0242 325.0 92.993599 229.0 96.0215 55.0 101.0243 279.0 113.024498 74.0 115.039398 57.0 136.983704 125.0 137.001999 66.0 152.917603 298.0 161.125107 60.0 181.072098 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349338 PEPMASS=351.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aurantio-obtusin (delta mass: 22.1536 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349338 SCANS=27799 59.009899 11.0 79.952103 29.0 94.9758 110.0 96.956902 11.0 227.034607 41.0 255.229599 11.0 271.026398 81.0 299.015503 999.0 313.033295 38.0 314.046112 449.0 329.062714 156.0 333.205688 14.0 351.215912 488.0 351.331787 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349339 PEPMASS=263.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 85.2171 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349339 SCANS=27800 53.6521 133.0 60.168201 108.0 61.181099 150.0 110.397598 83.0 114.264397 121.0 115.326103 112.0 126.021202 154.0 136.252594 200.0 165.887497 83.0 169.371902 100.0 177.941605 158.0 179.212006 83.0 183.184601 133.0 192.058197 279.0 206.092697 175.0 217.872299 129.0 219.172501 999.0 220.178894 212.0 245.390305 92.0 263.161896 778.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349340 PEPMASS=1089.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 910.4754 Da; putative annotation: N/A; putative formula: C53H58N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349340 SCANS=27801 52.144402 55.0 59.013 582.0 65.109703 65.0 71.009804 62.0 71.013199 370.0 72.9925 67.0 78.075203 70.0 85.028801 133.0 86.761902 66.0 89.024002 301.0 101.0242 458.0 113.0242 192.0 119.034798 156.0 136.470306 71.0 143.034897 80.0 179.056 91.0 194.434204 68.0 205.005203 81.0 214.905304 73.0 225.126007 66.0 270.497406 75.0 303.118408 70.0 588.606079 74.0 615.28717 999.0 730.576294 70.0 775.732422 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349341 PEPMASS=488.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Debromohymenialdisine (delta mass: 244.0978 Da; putative annotation: N/A; putative formula: C10H17N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349341 SCANS=27802 66.035103 45.0 80.966003 25.0 110.025398 214.0 111.019699 39.0 111.023697 20.0 111.033997 20.0 123.0317 41.0 128.071594 21.0 140.033096 121.0 140.056 22.0 141.037903 44.0 152.034103 97.0 153.039505 57.0 154.027802 46.0 154.036499 35.0 156.106506 151.0 172.061707 12.0 198.115097 26.0 199.0625 59.0 199.447403 65.0 200.058197 216.0 200.0755 144.0 200.091995 85.0 201.059296 125.0 211.029999 67.0 226.072998 56.0 229.043503 70.0 234.069199 85.0 243.064697 893.0 244.005997 14.0 244.033096 145.0 244.066895 999.0 244.099899 65.0 244.120804 348.0 244.155899 72.0 488.247498 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349342 PEPMASS=430.867 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 251.8107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097140_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349342 SCANS=27803 59.012402 110.0 71.012299 121.0 72.991302 13.0 73.028 104.0 75.007202 28.0 83.012299 28.0 85.027901 22.0 87.0075 40.0 88.002403 10.0 89.022903 999.0 92.926399 16.0 96.958603 89.0 97.028 71.0 101.023003 198.0 104.033897 34.0 105.017899 23.0 111.007202 11.0 113.023003 102.0 115.0383 19.0 118.049797 23.0 119.0336 118.0 128.034195 13.0 131.033707 18.0 133.011993 11.0 143.033798 39.0 161.044403 173.0 176.899307 12.0 179.055099 111.0 186.928299 11.0 191.0186 13.0 221.065994 128.0 228.926895 13.0 250.921204 15.0 254.854904 21.0 260.875702 18.0 278.912811 12.0 294.893585 31.0 341.110596 24.0 357.10611 11.0 362.985413 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349343 PEPMASS=215.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-HYDROXYHEXANEDIOIC ACID (delta mass: 54.0452 Da; putative annotation: N/A; putative formula: C4H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:4998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349343 SCANS=27804 43.017899 231.0 44.0145 99.0 55.0172 121.0 57.0359 99.0 58.0047 99.0 59.009899 999.0 61.982899 351.0 65.016502 99.0 67.015999 99.0 69.033997 99.0 71.012001 121.0 72.960403 99.0 79.958298 99.0 82.037697 99.0 83.046402 121.0 85.024002 99.0 87.041901 99.0 89.007797 99.0 90.004997 99.0 90.964897 99.0 93.024597 121.0 95.0196 121.0 97.009499 99.0 100.077301 99.0 109.0662 121.0 116.944298 121.0 125.095596 834.0 126.348396 99.0 127.0317 121.0 131.048294 99.0 135.001694 99.0 136.935501 99.0 141.089493 99.0 143.041 99.0 144.012497 99.0 145.109207 99.0 151.036301 99.0 152.041504 99.0 153.091705 351.0 154.944 99.0 159.068207 99.0 161.002502 99.0 167.066406 99.0 168.017807 99.0 169.077896 231.0 171.099503 351.0 179.074997 99.0 188.038803 99.0 197.091202 231.0 215.038193 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349344 PEPMASS=685.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 506.1651 Da; putative annotation: N/A; putative formula: C22H26N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349344 SCANS=27805 59.012299 611.0 71.012299 676.0 71.979301 124.0 89.022903 999.0 99.007401 690.0 101.023201 281.0 113.023003 540.0 115.334702 130.0 119.033501 313.0 124.448601 157.0 125.023201 648.0 131.034195 181.0 161.045105 155.0 411.446411 176.0 417.532288 153.0 435.167908 162.0 528.996582 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349345 PEPMASS=395.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 219.9752 Da; putative annotation: N/A; putative formula: C10H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:3671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349345 SCANS=27806 57.033298 154.0 59.012501 768.0 71.012497 584.0 72.991699 197.0 73.028 77.0 75.007401 438.0 79.955902 119.0 85.028 977.0 87.007301 269.0 89.022903 198.0 95.012398 224.0 99.007301 303.0 101.023003 59.0 103.001999 145.0 109.028198 70.0 113.023003 999.0 114.026604 67.0 115.002197 95.0 117.018204 147.0 123.043602 70.0 124.039299 136.0 125.023003 115.0 129.018005 74.0 132.044296 99.0 134.059799 459.0 135.043701 70.0 135.063507 70.0 137.0233 76.0 137.059692 69.0 139.039093 67.0 149.059402 59.0 165.054504 70.0 175.024506 123.0 178.049896 762.0 179.034393 110.0 179.053299 62.0 179.070404 56.0 180.042007 147.0 191.070496 121.0 193.034393 66.0 194.0578 130.0 195.064804 99.0 197.045303 58.0 205.049896 56.0 207.065704 86.0 212.001694 329.0 216.9216 75.0 221.045105 75.0 223.060394 93.0 235.060699 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349346 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 36.0938 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349346 SCANS=27807 175.038895 12.0 203.201401 17.0 220.946396 15.0 229.199402 21.0 233.098007 38.0 250.036606 27.0 259.282288 64.0 263.031097 17.0 276.918793 23.0 284.200409 28.0 285.281403 34.0 289.219391 74.0 291.124298 18.0 294.948608 48.0 301.292511 32.0 302.976593 24.0 305.481598 21.0 307.129089 14.0 315.316803 145.0 327.087189 35.0 330.98291 92.0 332.420685 34.0 333.190399 251.0 339.095703 58.0 344.294403 45.0 345.187286 100.0 349.248901 18.0 353.195801 97.0 357.195709 22.0 358.19519 12.0 359.120911 100.0 361.201599 13.0 363.156494 66.0 374.205688 31.0 374.917908 107.0 376.326996 17.0 377.19809 999.0 383.267395 61.0 385.083313 148.0 388.036987 17.0 389.219299 200.0 391.200714 15.0 393.086304 32.0 394.282501 61.0 401.741302 36.0 403.151886 260.0 413.124603 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349347 PEPMASS=801.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 638.4364 Da; putative annotation: N/A; putative formula: C32H58N6O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349347 SCANS=27808 59.012501 401.0 60.143902 28.0 71.012398 177.0 72.991501 46.0 73.028 114.0 79.4646 26.0 85.028 110.0 89.022903 192.0 101.023102 240.0 103.038803 184.0 105.1605 26.0 107.482101 25.0 119.0336 84.0 127.038399 27.0 137.290802 27.0 163.060303 72.0 196.531006 29.0 225.185394 887.0 243.196594 69.0 325.199799 52.0 389.253601 69.0 411.236298 999.0 639.81958 36.0 801.498779 916.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349348 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349348 SCANS=27809 58.371899 67.0 59.012699 330.0 59.8396 60.0 65.877899 66.0 66.6549 65.0 69.098999 67.0 71.012802 310.0 71.9869 73.0 74.023903 75.0 85.028198 228.0 85.039597 90.0 88.837402 60.0 89.023102 413.0 94.028999 107.0 99.007401 92.0 101.023499 180.0 101.886497 62.0 107.049797 99.0 109.7267 60.0 112.853897 68.0 113.023102 474.0 124.039597 85.0 129.018097 64.0 131.034103 125.0 131.044907 109.0 138.048401 69.0 147.957001 84.0 151.050201 229.0 162.9702 116.0 175.076096 68.0 179.936493 59.0 193.034195 76.0 193.097794 103.0 235.081406 236.0 237.087906 999.0 281.079102 195.0 281.115601 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349349 PEPMASS=501.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 352.1726 Da; putative annotation: N/A; putative formula: C20H24N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349349 SCANS=27810 59.012901 268.0 71.013 159.0 85.028603 43.0 85.064697 70.0 89.023399 329.0 90.733002 34.0 97.800201 32.0 101.023201 113.0 102.488701 30.0 111.018997 38.0 113.023499 241.0 116.927597 81.0 119.497002 33.0 128.034393 222.0 129.037704 36.0 131.033905 246.0 131.070496 999.0 149.044998 83.0 179.126404 36.0 203.479507 34.0 207.087296 62.0 369.139313 125.0 445.254211 33.0 501.221313 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349350 PEPMASS=370.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 209.1051 Da; putative annotation: N/A; putative formula: C11H15NO3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A4:scan:98 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349350 SCANS=27811 52.163101 65.0 52.706501 54.0 55.695 50.0 58.708698 51.0 59.013199 96.0 59.181999 61.0 67.976303 59.0 71.013397 182.0 73.029099 78.0 83.013298 72.0 85.029099 96.0 101.024399 306.0 112.2565 60.0 113.024902 134.0 128.149994 68.0 152.404907 67.0 161.046799 76.0 165.092499 585.0 327.145203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349351 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL VANILLATE (delta mass: 104.0261 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RZM_BESC-833-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run637:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349351 SCANS=27812 65.002998 92.0 81.034302 317.0 83.013603 112.0 93.034401 54.0 107.013603 167.0 108.0215 38.0 119.050102 425.0 122.037102 149.0 124.016403 193.0 125.0243 138.0 135.045105 66.0 137.024597 51.0 138.032196 65.0 139.039795 76.0 143.050507 38.0 150.997498 34.0 151.003601 608.0 152.011902 42.0 157.065994 41.0 161.061005 54.0 165.019806 34.0 166.0271 472.0 171.045105 43.0 173.494995 56.0 173.503494 42.0 181.050598 99.0 183.045197 38.0 185.060898 207.0 186.068497 104.0 188.048004 152.0 199.076599 68.0 201.091995 49.0 202.0504 84.0 202.078796 999.0 202.096603 64.0 202.101105 124.0 203.071503 44.0 213.055801 56.0 227.071503 99.0 228.0802 51.0 243.102905 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349352 PEPMASS=488.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 103.0592 Da; putative annotation: N/A; putative formula: C3H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349352 SCANS=27813 102.055801 114.0 128.035294 236.0 146.046295 34.0 168.066498 88.0 186.074707 62.0 231.098099 69.0 253.123703 108.0 271.128815 93.0 297.104401 97.0 315.121002 331.0 324.015289 81.0 426.1492 70.0 444.161804 999.0 488.127014 100.0 488.167511 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349353 PEPMASS=476.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 301.9568 Da; putative annotation: N/A; putative formula: C11H10O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:4850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349353 SCANS=27814 54.094601 45.0 57.0336 130.0 59.012798 564.0 71.012901 660.0 71.270897 45.0 72.992104 73.0 73.028503 149.0 74.378502 47.0 74.441597 41.0 74.477402 42.0 75.007797 466.0 75.727898 40.0 77.768898 44.0 77.845596 42.0 78.9179 117.0 78.958099 112.0 80.916 82.0 83.013 56.0 85.028503 709.0 87.007698 239.0 89.0233 179.0 95.013 119.0 96.958801 41.0 96.968498 57.0 99.007896 199.0 101.023598 49.0 113.023499 999.0 115.002899 89.0 121.065002 46.0 126.904503 84.0 132.404099 52.0 149.986496 52.0 175.024307 75.0 192.988907 59.0 211.6521 70.0 211.661804 42.0 211.737701 55.0 242.986694 310.0 263.888306 48.0 323.983185 47.0 392.977203 268.0 431.247498 40.0 475.23291 94.0 475.271515 125.0 476.274109 82.0 476.323486 835.0 477.212311 66.0 477.249115 107.0 477.288605 59.0 477.325714 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349354 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 102.0264 Da; putative annotation: N/A; putative formula: C3H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_X:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349354 SCANS=27815 85.029099 19.0 87.008301 20.0 96.9599 83.0 130.087204 14.0 135.031296 999.0 136.034607 43.0 138.056107 16.0 147.029907 178.0 154.918793 41.0 162.928802 13.0 180.940094 14.0 180.957794 13.0 182.046005 12.0 190.596298 11.0 219.9832 44.0 221.842499 19.0 221.981003 49.0 239.992203 19.0 267.0737 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349355 PEPMASS=580.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 401.2777 Da; putative annotation: N/A; putative formula: C21H39NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B2:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349355 SCANS=27816 56.9207 73.0 58.4104 56.0 59.013302 621.0 61.460602 58.0 61.963501 58.0 62.275299 63.0 63.979599 65.0 68.2276 61.0 71.013397 533.0 73.028999 237.0 75.900597 75.0 76.060997 66.0 78.958603 281.0 79.015198 73.0 83.013496 87.0 85.029297 256.0 89.0242 718.0 101.0243 999.0 113.024399 352.0 119.035103 401.0 137.425293 68.0 140.761597 68.0 141.175705 78.0 143.035507 96.0 161.045593 122.0 375.277588 146.0 537.329407 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349356 PEPMASS=374.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 66.8079 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Nov_m1:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349356 SCANS=27817 59.008598 13.0 68.989998 11.0 78.954697 42.0 79.953201 32.0 80.961502 23.0 87.005898 579.0 98.060204 71.0 100.039803 35.0 102.955902 999.0 104.952904 204.0 104.959198 12.0 112.984703 224.0 115.919899 15.0 116.927902 13.0 119.033997 13.0 152.995102 26.0 154.995102 22.0 170.044998 76.0 170.943604 38.0 180.9729 10.0 210.037903 36.0 228.989395 24.0 238.834702 25.0 238.931305 113.0 239.237793 10.0 240.927902 14.0 248.995697 29.0 308.098114 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349357 PEPMASS=495.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 320.2745 Da; putative annotation: N/A; putative formula: C20H37N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349357 SCANS=27818 50.5527 79.0 51.361301 87.0 57.034302 120.0 59.013599 538.0 71.013496 365.0 72.992798 335.0 74.000603 75.0 75.008499 615.0 85.029198 659.0 87.008499 99.0 89.0243 148.0 95.013603 118.0 96.536102 84.0 96.563103 83.0 99.008202 115.0 100.933701 91.0 101.0242 103.0 103.003601 161.0 113.024101 999.0 116.928497 222.0 129.474899 104.0 164.795105 107.0 175.023697 130.0 178.282806 258.0 193.035706 99.0 247.808197 99.0 305.032288 88.0 317.212006 142.0 319.225006 221.0 433.336304 115.0 451.342102 184.0 477.321686 101.0 495.271698 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349358 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 270.1465 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349358 SCANS=27819 57.0345 40.0 59.0112 60.0 59.013901 914.0 63.023998 58.0 65.003403 260.0 66.434898 32.0 67.072899 33.0 68.995796 41.0 70.766998 36.0 71.013802 286.0 73.029701 101.0 73.762199 40.0 75.839798 39.0 83.014 236.0 85.029701 95.0 89.024803 209.0 91.456703 85.0 91.4627 193.0 93.034698 162.0 98.340302 43.0 101.024498 133.0 107.013802 218.0 110.785202 48.0 119.050301 999.0 119.058197 62.0 125.097504 44.0 132.022202 80.0 145.029404 58.0 151.003693 437.0 160.018906 51.0 161.045593 144.0 172.016495 55.0 172.127899 49.0 187.131805 51.0 225.054703 50.0 225.150208 89.0 227.129395 208.0 251.078506 90.0 256.712311 50.0 269.140594 79.0 271.061188 849.0 281.05719 45.0 287.150787 56.0 299.991486 331.0 301.000214 236.0 305.906586 52.0 338.371887 49.0 361.8172 49.0 390.652893 55.0 433.046295 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349359 PEPMASS=384.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 105.9299 Da; putative annotation: N/A; putative formula: H-2N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301375_JF_TREC_SW_SPE_DOM_RSC_LSI_03_PPL_1_Neg:scan:4357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349359 SCANS=27820 51.953201 73.0 52.719799 77.0 56.545898 77.0 76.909599 81.0 78.917999 334.0 89.205299 81.0 200.793503 88.0 225.098007 121.0 236.919006 131.0 258.183197 79.0 278.985413 124.0 280.909302 999.0 340.930908 439.0 344.978485 226.0 364.985596 152.0 384.981293 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349360 PEPMASS=1143.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 964.5809 Da; putative annotation: N/A; putative formula: C71H72N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:5441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349360 SCANS=27821 59.014198 184.0 62.132198 32.0 64.625 20.0 71.014198 289.0 72.994102 25.0 73.0299 72.0 81.035301 24.0 83.014397 86.0 85.0299 41.0 87.008904 134.0 89.018303 44.0 89.024696 342.0 95.014397 20.0 95.304604 20.0 97.029999 51.0 101.024803 352.0 113.025002 311.0 119.035599 110.0 121.400101 18.0 125.0252 198.0 131.035599 56.0 141.020905 21.0 143.0354 113.0 161.0457 197.0 167.036301 23.0 179.057007 174.0 203.057297 79.0 221.068298 123.0 235.083206 112.0 253.096405 27.0 263.07959 23.0 277.218506 999.0 277.257599 32.0 357.212311 40.0 379.125305 145.0 383.120087 113.0 397.135803 185.0 415.14679 76.0 439.150696 26.0 541.179016 332.0 550.33252 22.0 559.190125 728.0 577.200684 162.0 647.388184 25.0 837.416199 25.0 899.071594 22.0 907.593018 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349361 PEPMASS=244.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 29.9759 Da; putative annotation: N/A; putative formula: H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098414_n:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349361 SCANS=27822 50.237099 103.0 65.0131 140.0 82.039497 260.0 106.040001 144.0 128.994507 121.0 156.9897 143.0 164.080093 110.0 176.996994 272.0 178.991699 138.0 180.990707 127.0 185.001801 143.0 197.003906 159.0 198.731796 111.0 204.990204 999.0 205.008301 324.0 216.990295 277.0 218.047699 140.0 224.997101 772.0 225.015701 146.0 244.983994 337.0 245.004501 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349362 PEPMASS=306.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 162.0742 Da; putative annotation: N/A; putative formula: C6H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349362 SCANS=27823 57.033798 20.0 59.013199 74.0 66.034302 13.0 69.034103 10.0 71.013298 62.0 73.0289 21.0 81.021599 14.0 85.029198 60.0 89.0242 11.0 92.0392 14.0 92.045097 15.0 99.044998 13.0 100.076599 31.0 103.917603 20.0 113.015602 13.0 116.059799 999.0 117.063004 27.0 118.951103 16.0 126.0411 58.0 126.077202 17.0 127.0616 10.0 128.056305 24.0 128.093002 32.0 138.0784 36.0 142.037598 46.0 142.074295 14.0 144.052994 92.0 144.859406 12.0 146.947693 21.0 152.058807 93.0 154.074097 13.0 156.090897 12.0 159.847794 18.0 161.033401 28.0 180.092606 13.0 260.113495 29.0 278.124603 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349363 PEPMASS=583.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 242.0943 Da; putative annotation: N/A; putative formula: C15H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run249:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349363 SCANS=27824 85.029404 87.0 87.008698 37.0 89.024399 591.0 93.034599 203.0 95.013802 53.0 101.024399 298.0 109.029503 56.0 113.024498 286.0 119.035004 389.0 123.008904 43.0 131.035004 61.0 136.016602 41.0 137.024506 890.0 143.035004 116.0 145.029602 98.0 146.037399 524.0 147.045197 37.0 149.045593 51.0 149.995895 130.0 150.032303 64.0 151.003799 41.0 151.0401 106.0 161.024399 69.0 161.045593 169.0 161.060898 173.0 162.032303 999.0 163.0401 37.0 164.047897 349.0 165.055695 81.0 169.014297 40.0 177.055801 820.0 179.056198 747.0 179.071396 443.0 180.042999 49.0 187.039993 44.0 195.066193 79.0 202.078796 226.0 202.095901 43.0 309.077087 52.0 313.056702 37.0 323.092499 61.0 324.100586 126.0 327.124115 37.0 339.123901 522.0 357.119293 189.0 375.144287 42.0 421.114288 116.0 519.187378 171.0 537.197876 559.0 583.166992 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349364 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Populoside (delta mass: 160.0374 Da; putative annotation: N/A; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1004:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349364 SCANS=27825 93.034599 12.0 111.045303 29.0 121.029602 38.0 123.045303 76.0 133.029602 236.0 134.037399 70.0 135.045303 667.0 137.024506 26.0 161.024506 999.0 177.055801 18.0 179.035004 645.0 202.078796 90.0 285.077087 21.0 323.077087 47.0 447.129608 182.0 563.166016 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349365 PEPMASS=315.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 152.1199 Da; putative annotation: (6E)-8-Methyl-6-nonenoic acid; putative formula: C10H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349365 SCANS=27826 57.033501 391.0 59.012699 999.0 71.012497 61.0 72.991898 63.0 73.028503 221.0 75.0075 43.0 79.956398 35.0 83.049103 61.0 85.028503 55.0 87.007599 321.0 87.043999 50.0 97.064598 94.0 99.0439 60.0 111.044197 59.0 111.080902 40.0 113.059502 52.0 125.059196 41.0 125.095901 78.0 127.0392 36.0 129.054901 46.0 137.095993 41.0 139.075302 35.0 139.112396 35.0 155.107101 36.0 157.041794 87.0 159.038696 70.0 169.122406 100.0 171.101807 82.0 185.117294 46.0 195.139206 39.0 201.031998 103.0 203.028397 82.0 211.133408 85.0 220.843399 103.0 225.149597 37.0 241.143997 72.0 253.180695 119.0 255.124298 132.0 255.159897 187.0 257.140106 64.0 257.174011 62.0 273.134491 43.0 279.159485 48.0 297.170807 169.0 303.154114 35.0 315.094391 124.0 315.143402 163.0 315.181213 933.0 315.214691 40.0 315.252411 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349366 PEPMASS=739.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 560.3568 Da; putative annotation: N/A; putative formula: C30H56O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_19RF11832_NEG:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349366 SCANS=27827 59.012501 163.0 66.568199 10.0 68.862701 20.0 71.012497 182.0 72.991699 15.0 73.028099 15.0 83.012497 13.0 85.028198 16.0 87.007103 56.0 89.023003 304.0 97.028099 42.0 101.023102 236.0 113.023102 111.0 119.033798 120.0 125.023201 110.0 143.034103 62.0 149.044693 13.0 151.465195 11.0 161.044907 72.0 179.054993 73.0 221.065094 13.0 232.0215 10.0 235.081894 145.0 253.092896 53.0 263.076508 14.0 287.077789 31.0 295.264313 733.0 305.087891 34.0 323.099487 12.0 397.135193 999.0 415.145905 331.0 693.406921 395.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349367 PEPMASS=245.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 91.9924 Da; putative annotation: N/A; putative formula: C4HN2O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349367 SCANS=27828 59.013802 122.0 72.975403 23.0 73.011902 15.0 81.0364 24.0 83.051804 33.0 89.006302 13.0 93.035004 35.0 97.013603 18.0 103.037903 37.0 109.029602 24.0 111.018997 138.0 111.044502 43.0 115.0215 58.0 115.030998 19.0 119.048897 49.0 121.028999 20.0 121.068703 30.0 123.043503 15.0 127.020401 61.0 135.045502 74.0 138.033905 32.0 139.039398 265.0 145.036499 55.0 153.003204 22.0 153.058701 107.0 154.074905 84.0 155.021393 23.0 157.050095 57.0 163.040405 58.0 163.057297 52.0 169.052399 35.0 175.025208 60.0 176.028305 72.0 185.023895 12.0 185.149902 37.0 193.049805 94.0 200.014206 122.0 201.014999 45.0 201.023499 77.0 202.031998 352.0 203.034897 942.0 211.059006 132.0 211.073898 26.0 212.064697 86.0 215.035095 66.0 227.041306 198.0 229.017105 130.0 230.021698 999.0 245.046707 376.0 245.131699 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349368 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 98.0734 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349368 SCANS=27829 79.955803 40.0 81.032997 25.0 83.0485 37.0 85.028 74.0 87.007301 51.0 88.039001 51.0 95.048897 27.0 96.958397 177.0 97.028 52.0 97.064201 84.0 99.007202 48.0 99.043701 40.0 109.0644 81.0 110.036003 27.0 111.0438 58.0 111.079903 85.0 113.058998 32.0 121.0644 27.0 123.080101 57.0 125.059303 117.0 127.038696 267.0 127.074997 28.0 129.017899 59.0 130.0858 26.0 135.080093 129.0 137.095993 49.0 139.075195 268.0 141.0905 34.0 149.095795 46.0 151.075104 79.0 155.034103 32.0 157.085907 128.0 163.111603 30.0 165.127396 229.0 167.1064 27.0 169.085999 58.0 173.095993 29.0 181.086105 25.0 182.081299 41.0 191.106995 320.0 193.085403 25.0 209.117599 999.0 227.127899 80.0 235.097595 105.0 253.051498 41.0 253.108002 778.0 271.065796 247.0 271.118805 922.0 271.154602 249.0 271.228607 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349369 PEPMASS=242.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 13.9671 Da; putative annotation: N/A; putative formula: C11H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0212:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349369 SCANS=27830 78.958801 475.0 78.965401 10.0 79.956703 14.0 80.9645 17.0 96.960197 364.0 96.969398 27.0 110.975502 11.0 111.009003 413.0 111.0205 12.0 112.971603 13.0 123.081596 10.0 137.096603 11.0 138.9711 40.0 150.970001 21.0 152.985703 12.0 154.987503 10.0 154.998795 136.0 162.839203 35.0 163.060806 11.0 163.839203 15.0 182.996201 24.0 198.9879 16.0 199.132904 10.0 210.992294 58.0 225.148605 10.0 242.976593 16.0 243.0177 999.0 243.085007 25.0 243.122192 12.0 243.1595 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349370 PEPMASS=241.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 71.9854 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:std2_7_21:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349370 SCANS=27831 76.208199 14.0 80.916496 445.0 83.049797 21.0 84.140602 15.0 91.919197 22.0 93.028397 34.0 93.034401 999.0 93.043404 20.0 97.649399 15.0 108.0569 15.0 113.311798 16.0 114.264801 14.0 121.0298 21.0 148.813293 15.0 153.092606 19.0 169.066406 57.0 179.108307 28.0 189.226898 16.0 197.118896 54.0 197.155701 77.0 213.056305 183.0 223.095993 18.0 225.026901 43.0 231.0728 15.0 240.8741 26.0 240.896393 60.0 240.933395 399.0 241.0513 131.0 241.075302 50.0 241.108704 99.0 241.146606 69.0 241.181 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349371 PEPMASS=917.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4,6-Tetragalloylglucose (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:10525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349371 SCANS=27832 51.120899 15.0 52.204899 19.0 55.555698 14.0 61.445202 15.0 69.034103 23.0 91.3965 20.0 91.914299 39.0 95.013802 45.0 97.029503 23.0 111.008904 26.0 118.285698 18.0 123.008904 377.0 123.013 25.0 124.0168 48.0 125.024498 373.0 136.988403 26.0 137.024307 22.0 139.003998 32.0 140.011795 25.0 141.019608 36.0 147.045197 125.0 161.025101 21.0 161.061005 27.0 166.998596 252.0 168.006805 105.0 169.014297 999.0 170.017807 75.0 175.350296 21.0 187.040604 20.0 203.035706 32.0 203.071899 24.0 205.014603 28.0 211.025406 47.0 215.035004 41.0 229.249893 21.0 233.045898 36.0 281.970001 21.0 295.045685 38.0 375.052704 20.0 382.071808 22.0 389.240387 21.0 429.368011 21.0 545.085327 24.0 775.60968 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349372 PEPMASS=458.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 229.0545 Da; putative annotation: N/A; putative formula: C4H11N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349372 SCANS=27833 64.0354 17.0 78.957397 999.0 90.887901 16.0 96.967903 286.0 101.711502 20.0 113.0233 17.0 134.045197 191.0 134.055206 20.0 138.979004 37.0 150.978394 36.0 167.019302 61.0 192.990005 31.0 210.909195 47.0 210.999298 105.0 220.359406 26.0 235.916702 33.0 346.053589 955.0 347.056305 28.0 368.033112 88.0 369.021515 26.0 458.066406 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349373 PEPMASS=259.921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 124.901 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC02_Hilic_neg:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349373 SCANS=27834 60.015598 98.0 61.987701 43.0 80.9673 65.0 87.053101 51.0 106.0438 56.0 130.086807 21.0 135.016602 84.0 168.865295 24.0 171.099503 47.0 197.903702 459.0 198.901703 26.0 199.952606 179.0 202.107498 52.0 203.830704 155.0 205.828705 286.0 215.912399 999.0 216.910706 414.0 221.844299 135.0 241.912399 844.0 259.921509 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349374 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 388.1519 Da; putative annotation: N/A; putative formula: C21H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C8:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349374 SCANS=27835 55.018299 55.0 57.033798 44.0 58.005199 23.0 59.013199 999.0 71.013298 681.0 72.9925 32.0 73.028999 94.0 83.013397 75.0 85.029198 201.0 87.0084 53.0 89.0242 834.0 99.008598 31.0 101.0243 74.0 113.024597 69.0 115.040001 24.0 121.029602 28.0 123.008797 43.0 131.034805 36.0 137.024902 25.0 138.032394 345.0 139.039993 98.0 149.0457 36.0 152.048096 24.0 153.055695 556.0 187.040207 50.0 202.063599 244.0 203.071304 141.0 217.0867 72.0 218.058304 26.0 221.081696 82.0 232.074493 31.0 233.081894 187.0 250.085007 26.0 341.101593 75.0 343.118591 27.0 355.119385 112.0 356.127289 34.0 357.136108 25.0 358.10611 35.0 359.113708 136.0 371.113007 176.0 373.128998 269.0 386.136414 136.0 389.123291 75.0 401.160309 175.0 404.147705 288.0 405.152008 59.0 419.171112 810.0 536.188477 50.0 551.213013 505.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349375 PEPMASS=280.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (delta mass: 75.0448 Da; putative annotation: N/A; putative formula: CH5N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D001d0:scan:4009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349375 SCANS=27836 50.057598 37.0 65.013199 194.0 66.0084 272.0 69.761902 39.0 80.282898 53.0 82.039597 95.0 83.394501 39.0 88.253403 41.0 90.008499 96.0 92.024101 54.0 106.039803 999.0 107.0354 177.0 107.043297 155.0 118.061302 48.0 120.055801 79.0 121.050797 84.0 130.039902 59.0 132.055298 56.0 133.050598 104.0 148.0616 133.0 149.067001 60.0 156.056396 82.0 159.067001 59.0 161.082596 87.0 170.072205 60.0 171.066696 152.0 172.0625 122.0 173.067307 59.0 173.081299 59.0 173.910797 50.0 182.047897 47.0 186.078003 96.0 187.0737 78.0 196.063202 60.0 211.073395 89.0 211.099197 112.0 213.089294 137.0 214.090302 400.0 215.086105 161.0 225.089005 64.0 226.090698 56.0 226.110107 56.0 239.107101 70.0 252.101105 76.0 280.131897 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349376 PEPMASS=289.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349376 SCANS=27837 81.032997 43.0 83.012299 85.0 93.033096 53.0 107.048798 59.0 109.028099 118.0 111.007004 65.0 115.038597 999.0 116.070396 50.0 117.033203 59.0 121.028099 68.0 125.023499 68.0 129.070099 67.0 130.041199 65.0 131.048996 82.0 135.0439 85.0 137.022903 67.0 143.049301 72.0 145.028397 59.0 145.064697 135.0 147.044006 108.0 155.049103 77.0 157.064407 65.0 158.036194 191.0 159.044098 69.0 161.023605 72.0 161.059799 74.0 171.044495 141.0 172.052399 67.0 173.059998 387.0 173.092606 62.0 174.031006 170.0 175.039093 377.0 179.033798 55.0 183.044403 68.0 186.031097 49.0 189.055496 167.0 199.0392 259.0 201.054993 273.0 202.026505 79.0 203.0345 62.0 204.989197 55.0 215.034393 48.0 217.050507 269.0 227.035004 89.0 228.989304 46.0 230.022095 89.0 243.029999 59.0 245.045502 803.0 289.0354 876.0 289.110687 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349377 PEPMASS=214.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 44.0784 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349377 SCANS=27838 57.035999 77.0 59.012699 157.0 85.028297 188.0 101.062698 590.0 112.042603 162.0 130.084595 291.0 130.094406 612.0 152.047195 252.0 168.082397 199.0 169.099899 332.0 170.024307 133.0 170.062698 333.0 170.099792 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349378 PEPMASS=537.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 356.1828 Da; putative annotation: N/A; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90RM_GW-4579-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run734:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349378 SCANS=27839 54.293201 17.0 55.2948 17.0 56.7262 16.0 57.373501 17.0 59.013302 112.0 71.013298 120.0 73.029198 29.0 83.013496 24.0 83.699699 17.0 85.029404 48.0 89.024101 53.0 92.511597 17.0 101.0243 193.0 103.0401 55.0 112.985802 35.0 113.024399 50.0 119.034798 33.0 143.035294 36.0 161.024994 34.0 161.045395 66.0 163.061295 187.0 179.037094 20.0 186.827103 21.0 205.071503 50.0 250.178696 20.0 265.093292 42.0 273.654907 19.0 315.458893 18.0 325.113586 30.0 331.176605 126.0 375.144501 78.0 452.468811 25.0 471.588501 18.0 477.2341 999.0 537.02063 30.0 537.167725 47.0 537.255615 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349379 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool9_20230523074105:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349379 SCANS=27840 62.799999 32.0 69.094704 33.0 71.806099 35.0 77.993599 31.0 83.365601 34.0 90.997002 62.0 92.994698 38.0 107.049202 152.0 109.028397 999.0 134.986694 163.0 135.044403 84.0 137.023193 127.0 150.953201 81.0 179.016602 61.0 179.034103 562.0 179.070602 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349380 PEPMASS=1069.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 890.4711 Da; putative annotation: N/A; putative formula: C45H70N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349380 SCANS=27841 55.018002 23.0 57.033699 27.0 59.0098 17.0 59.012901 542.0 66.023499 11.0 68.368301 44.0 71.013 310.0 72.9925 27.0 73.028702 31.0 76.497002 13.0 83.013397 33.0 85.0289 148.0 87.0084 20.0 89.018501 21.0 89.023903 375.0 91.889702 16.0 95.013496 39.0 97.029198 39.0 99.008499 17.0 101.024101 266.0 113.0242 302.0 116.136002 12.0 119.034698 177.0 125.024101 29.0 131.0345 19.0 143.035004 33.0 161.045502 66.0 179.055603 83.0 221.066605 30.0 291.181793 35.0 323.098206 17.0 453.233612 118.0 522.121887 14.0 615.286194 999.0 961.012817 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349381 PEPMASS=875.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 696.3396 Da; putative annotation: N/A; putative formula: C38H40N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349381 SCANS=27842 59.014099 999.0 71.014198 129.0 73.0298 120.0 76.697701 23.0 85.029701 40.0 89.025002 71.0 101.024696 168.0 108.8004 22.0 113.0252 85.0 119.035599 35.0 161.046707 105.0 266.74231 22.0 284.593292 23.0 331.177307 184.0 353.199585 32.0 371.208008 158.0 373.189209 60.0 413.220886 72.0 680.823914 26.0 726.334473 25.0 760.985413 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349382 PEPMASS=338.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dimethoxy-5-sulfamoylbenzoic acid (delta mass: 78.0274 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_504:scan:7160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349382 SCANS=27843 56.0905 34.0 61.9701 207.0 63.961899 75.0 77.965202 125.0 78.034698 121.0 78.973396 38.0 79.980797 382.0 88.488701 30.0 95.029999 56.0 103.920502 45.0 107.030701 58.0 107.037697 999.0 108.0215 60.0 150.111404 32.0 202.067795 72.0 254.822693 35.0 266.030396 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349383 PEPMASS=471.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 279.1008 Da; putative annotation: N/A; putative formula: C16H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349383 SCANS=27844 55.0187 159.0 66.718803 10.0 73.029602 999.0 74.032799 14.0 79.957603 64.0 96.960701 68.0 107.038803 12.0 120.045898 19.0 123.010201 12.0 148.041306 41.0 150.056793 13.0 191.108597 435.0 192.112106 68.0 307.806793 12.0 427.680908 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349384 PEPMASS=506.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 331.1119 Da; putative annotation: N/A; putative formula: C13H22N3O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:6261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349384 SCANS=27845 59.008999 138.0 61.9842 414.0 69.030701 690.0 71.014603 414.0 85.025497 118.0 87.042099 999.0 87.178497 118.0 113.018997 276.0 116.464897 118.0 131.029404 118.0 157.017303 138.0 161.047501 118.0 162.051407 118.0 163.052994 118.0 168.974197 118.0 181.057495 118.0 196.025696 118.0 242.131195 118.0 283.121094 118.0 324.012512 118.0 327.184998 118.0 330.033203 118.0 343.870514 118.0 346.968414 118.0 359.037811 118.0 386.139496 138.0 388.925507 118.0 424.055786 118.0 445.917603 118.0 468.995087 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349385 PEPMASS=301.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylleucine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349385 SCANS=27846 58.028702 39.0 59.012901 17.0 127.0504 12.0 128.034393 659.0 130.086395 999.0 169.061096 16.0 170.045395 112.0 171.149597 20.0 180.103104 17.0 197.129196 76.0 215.140396 12.0 219.557404 24.0 223.1082 67.0 239.140396 12.0 241.1194 166.0 241.145905 10.0 283.130188 89.0 301.141113 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349386 PEPMASS=932.651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 270.5497 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-3:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349386 SCANS=27847 114.625397 51.0 134.033493 51.0 138.979797 51.0 158.9272 51.0 162.202499 51.0 174.989304 51.0 176.933105 51.0 272.956085 101.0 304.931488 51.0 306.81781 101.0 311.671204 51.0 315.463409 51.0 321.153015 51.0 322.883301 51.0 328.037994 157.0 329.018005 51.0 331.216187 51.0 337.216492 51.0 346.025208 51.0 356.6091 51.0 378.238586 51.0 403.729309 51.0 408.015289 101.0 409.045288 51.0 424.047302 51.0 426.035187 106.0 441.918304 51.0 442.05481 51.0 460.109589 51.0 468.056213 51.0 522.039612 51.0 540.038818 999.0 541.052979 51.0 541.897217 51.0 544.150696 51.0 550.13092 51.0 554.3573 51.0 556.366821 51.0 621.967896 51.0 636.586182 51.0 662.101074 51.0 716.065674 51.0 735.331177 51.0 752.09729 51.0 865.66449 51.0 871.580872 101.0 893.531372 51.0 923.289001 51.0 932.638123 51.0 933.129578 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349387 PEPMASS=573.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 394.357 Da; putative annotation: N/A; putative formula: C24H46N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:22519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349387 SCANS=27848 59.018902 40.0 71.016502 45.0 85.032402 28.0 89.025497 76.0 99.007401 27.0 101.025497 130.0 113.026001 58.0 119.037804 61.0 131.0327 23.0 143.037201 17.0 159.028107 38.0 161.045395 136.0 179.054398 61.0 279.231903 15.0 293.213013 27.0 481.364014 17.0 573.419617 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349388 PEPMASS=347.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 172.1832 Da; putative annotation: N/A; putative formula: C7H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_16NEG:scan:5608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349388 SCANS=27849 50.753899 31.0 62.871498 32.0 71.013702 80.0 72.992897 101.0 73.029297 131.0 74.039803 32.0 75.008598 69.0 83.013702 44.0 85.027 57.0 85.029503 584.0 95.013603 123.0 96.388802 35.0 98.479202 38.0 99.008598 73.0 100.908096 36.0 101.024399 119.0 101.8834 38.0 104.070396 34.0 113.024498 999.0 126.189903 31.0 131.035202 168.0 138.433395 33.0 144.204605 38.0 155.144196 45.0 157.013901 42.0 171.139008 177.0 175.025208 175.0 185.154602 50.0 245.1763 95.0 246.886703 38.0 285.207092 83.0 289.202393 166.0 303.160706 42.0 329.197693 135.0 347.186096 274.0 347.206909 966.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349389 PEPMASS=850.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 671.4044 Da; putative annotation: N/A; putative formula: C39H61NO4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349389 SCANS=27850 59.012501 650.0 71.012497 251.0 72.991699 29.0 73.028198 90.0 74.153198 18.0 75.007401 48.0 85.028198 210.0 87.0075 152.0 89.023102 283.0 91.896599 15.0 97.005997 39.0 97.028 27.0 101.023102 403.0 103.038696 41.0 113.023102 135.0 115.0382 19.0 119.033798 111.0 124.015297 142.0 125.023102 39.0 131.033997 23.0 143.033997 137.0 145.048599 24.0 161.044693 60.0 163.060196 57.0 179.055206 47.0 205.071106 49.0 218.357697 20.0 247.082596 38.0 338.620209 18.0 379.567688 17.0 418.33609 19.0 449.3909 19.0 454.332092 24.0 552.524902 17.0 562.349426 20.0 616.390076 22.0 744.43512 118.0 762.444092 146.0 804.454712 999.0 850.453308 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349390 PEPMASS=287.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyruvic acid (delta mass: 85.0746 Da; putative annotation: N/A; putative formula: C2H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_05-01:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349390 SCANS=27851 53.678101 40.0 59.013199 51.0 61.987801 66.0 62.7873 54.0 63.667702 50.0 68.436501 48.0 71.155403 47.0 77.720901 54.0 78.958702 104.0 80.934402 47.0 81.285698 43.0 87.0084 103.0 87.253403 59.0 87.6194 44.0 89.024399 63.0 91.529602 56.0 91.913101 86.0 96.969498 176.0 99.044998 73.0 110.768898 61.0 110.985497 55.0 111.008698 59.0 111.463799 45.0 113.932999 54.0 116.0718 999.0 117.075104 61.0 128.035507 660.0 129.039001 90.0 129.055603 96.0 130.087402 180.0 136.790497 58.0 136.932098 59.0 138.019104 54.0 157.134201 53.0 170.046204 200.0 172.089294 49.0 189.077301 155.0 202.044998 58.0 215.056396 67.0 218.977097 56.0 227.103699 66.0 244.119797 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349391 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Glucosyloxy-4-methoxycinnamic acid (delta mass: 94.0416 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E10:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349391 SCANS=27852 50.681999 29.0 53.5154 29.0 55.8489 31.0 57.9879 29.0 59.0131 91.0 61.007099 30.0 77.32 31.0 79.331001 28.0 87.551804 34.0 89.0243 55.0 93.034302 79.0 100.360497 29.0 101.0242 44.0 103.169296 37.0 120.303703 32.0 137.061096 39.0 137.761703 32.0 166.502304 37.0 225.149002 37.0 243.102493 999.0 269.081787 95.0 287.093109 227.0 336.330414 34.0 362.772491 40.0 372.731201 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349392 PEPMASS=763.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Haploside C (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349392 SCANS=27853 54.9785 23.0 59.0126 23.0 65.332298 22.0 67.849998 25.0 76.663399 23.0 97.693298 30.0 112.984398 34.0 135.309692 29.0 164.982101 50.0 185.473206 30.0 301.035187 40.0 329.030212 293.0 330.038391 657.0 343.041412 28.0 344.053986 126.0 345.06131 999.0 695.186279 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349393 PEPMASS=707.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 546.3767 Da; putative annotation: N/A; putative formula: C29H54O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349393 SCANS=27854 55.017399 108.0 57.032902 99.0 58.0047 39.0 59.012199 529.0 64.472603 41.0 65.371597 36.0 67.116501 44.0 69.032997 82.0 71.012299 999.0 71.066902 39.0 72.991898 62.0 73.027901 393.0 73.677299 42.0 83.012398 305.0 85.028 712.0 85.999298 93.0 87.007301 152.0 87.339203 40.0 89.023003 161.0 90.693199 44.0 91.865601 88.0 95.012497 171.0 97.028198 111.0 99.007401 155.0 101.022903 939.0 111.007401 228.0 112.015404 146.0 113.023102 562.0 119.033897 94.0 124.015404 185.0 125.023003 173.0 128.406693 36.0 141.018799 56.0 143.0336 156.0 143.106506 55.0 159.0289 56.0 161.044601 74.0 221.655197 46.0 233.918701 46.0 244.717102 48.0 314.105499 49.0 366.36261 44.0 401.798309 41.0 414.891296 39.0 440.357788 46.0 501.047485 55.0 502.191315 42.0 513.342529 153.0 675.396423 619.0 675.50647 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349394 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349394 SCANS=27855 57.033699 156.0 59.012798 343.0 71.012901 152.0 72.992203 193.0 73.028397 202.0 75.007896 82.0 83.0494 65.0 85.028702 143.0 87.007797 999.0 87.044296 113.0 89.023499 79.0 95.049301 78.0 97.065201 78.0 99.044296 148.0 101.023697 74.0 103.002197 53.0 111.044197 124.0 113.0233 74.0 113.059998 134.0 123.079903 50.0 125.059799 64.0 127.039001 144.0 137.059906 97.0 139.0755 79.0 141.055099 68.0 143.034897 76.0 145.050201 113.0 153.091095 72.0 155.070908 63.0 157.0495 55.0 159.066498 72.0 169.086304 60.0 171.065704 54.0 185.0802 67.0 199.061203 106.0 201.075607 51.0 215.092499 85.0 219.427597 114.0 219.453796 137.0 241.107697 95.0 241.468796 48.0 245.067993 50.0 245.101501 98.0 257.104401 52.0 259.118713 74.0 284.975311 116.0 285.098389 196.0 303.070007 68.0 303.108704 515.0 303.145386 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349395 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxybenzoic acid (delta mass: 92.027 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:7582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349395 SCANS=27856 89.0401 112.0 117.034401 418.0 129.033096 67.0 132.025208 273.0 133.023499 137.0 134.037292 138.0 141.028198 35.0 143.047897 107.0 155.047394 259.0 156.056793 907.0 157.063599 409.0 159.040207 75.0 167.056198 115.0 169.063705 999.0 171.043396 194.0 183.045197 643.0 184.055801 786.0 185.060394 828.0 195.046707 332.0 197.059692 271.0 213.053299 347.0 215.076996 131.0 243.069107 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349396 PEPMASS=695.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 516.2955 Da; putative annotation: N/A; putative formula: C28H44N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep1:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349396 SCANS=27857 59.011799 11.0 59.013302 193.0 69.676003 21.0 71.013603 120.0 73.029198 25.0 78.918701 23.0 78.9589 19.0 80.916702 17.0 80.965103 40.0 81.034599 18.0 83.013702 20.0 85.029503 35.0 87.008797 45.0 89.024498 279.0 96.960297 19.0 97.029602 28.0 99.008904 20.0 101.024696 257.0 113.024696 108.0 115.920998 60.0 116.928902 96.0 119.035301 101.0 125.024696 115.0 126.905403 77.0 143.035202 54.0 159.102997 46.0 161.045898 65.0 179.056595 75.0 221.067505 24.0 225.007996 29.0 235.082901 137.0 251.202194 999.0 253.093796 46.0 271.228302 33.0 287.077698 27.0 305.088196 35.0 311.167908 14.0 323.098999 17.0 397.135986 791.0 397.163605 10.0 415.146606 275.0 567.249878 36.0 649.344788 20.0 695.315674 17.0 695.368713 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349397 PEPMASS=814.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 635.5498 Da; putative annotation: N/A; putative formula: C40H77NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:11445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349397 SCANS=27858 59.012501 938.0 69.140701 781.0 71.012604 417.0 73.919296 79.0 89.023003 218.0 89.750397 93.0 96.7799 284.0 101.023399 247.0 115.919296 243.0 119.033401 159.0 130.942398 90.0 133.599701 89.0 171.434204 93.0 179.056 95.0 295.227112 86.0 339.470093 99.0 469.204407 114.0 516.573486 91.0 588.536926 403.0 768.601501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349398 PEPMASS=679.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 500.3864 Da; putative annotation: N/A; putative formula: C32H52O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:4336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349398 SCANS=27859 54.814201 107.0 59.0126 872.0 61.927601 110.0 71.012497 419.0 72.991798 148.0 73.028099 167.0 78.957703 654.0 79.956001 408.0 80.963799 124.0 85.028198 182.0 86.158997 101.0 89.023003 458.0 96.958603 115.0 101.023003 460.0 109.164001 127.0 112.039101 144.0 113.023003 362.0 117.334999 129.0 121.028198 999.0 142.049698 137.0 149.0569 210.0 152.994293 156.0 154.0495 286.0 161.044205 164.0 174.984695 111.0 200.5345 108.0 201.112106 114.0 239.662399 120.0 241.216095 467.0 242.219604 162.0 255.231705 280.0 267.261597 132.0 282.0513 122.0 350.234314 402.0 416.185089 121.0 419.750488 120.0 492.169708 121.0 635.453186 123.0 679.383911 138.0 679.439392 871.0 679.499084 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349399 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:3618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349399 SCANS=27860 67.018303 15.0 72.992599 261.0 73.028999 26.0 83.013496 34.0 85.029099 80.0 99.008598 27.0 99.044998 10.0 101.0243 32.0 111.008797 999.0 112.0121 69.0 115.0401 14.0 118.993103 24.0 125.024399 12.0 129.019394 38.0 143.034897 47.0 154.998505 160.0 156.002106 12.0 161.0457 18.0 162.982697 48.0 173.009003 130.0 174.012802 11.0 205.035202 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349400 PEPMASS=625.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 432.3255 Da; putative annotation: N/A; putative formula: C28H40N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349400 SCANS=27861 55.018101 14.0 57.033699 24.0 59.010201 13.0 59.013 288.0 61.987499 12.0 71.013199 408.0 72.9925 214.0 73.028702 21.0 74.023903 11.0 75.008102 289.0 85.028999 333.0 85.465698 11.0 87.008301 134.0 89.024101 155.0 92.083298 84.0 95.013199 21.0 99.0084 64.0 101.024101 81.0 103.003403 75.0 113.024498 443.0 114.027603 11.0 115.004097 10.0 115.076401 11.0 117.019302 72.0 126.2472 11.0 131.034698 13.0 138.906296 11.0 157.014099 14.0 175.025101 47.0 193.035706 50.0 259.928589 13.0 331.228912 26.0 625.359924 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349401 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349401 SCANS=27862 57.0331 56.0 59.012402 397.0 69.032898 22.0 71.012299 372.0 71.048698 59.0 72.9916 119.0 73.027901 60.0 83.048798 47.0 84.020103 22.0 85.028 81.0 87.007301 61.0 87.043602 107.0 95.048599 19.0 96.991501 46.0 97.064499 98.0 99.043602 31.0 99.0802 17.0 115.002197 29.0 115.074997 22.0 123.080399 25.0 125.059502 99.0 125.095596 32.0 127.074997 18.0 135.080002 49.0 139.075104 22.0 141.054306 27.0 141.090698 80.0 145.0858 50.0 149.0961 27.0 151.111694 94.0 153.090897 51.0 169.122406 95.0 171.065201 999.0 173.080597 49.0 177.091202 27.0 179.070297 17.0 185.117599 19.0 185.165604 22.0 189.076004 292.0 195.1017 172.0 197.080994 420.0 201.113205 25.0 213.112396 164.0 213.147903 71.0 221.1185 19.0 239.092407 138.0 239.128006 30.0 257.005798 21.0 257.103302 797.0 257.139709 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349402 PEPMASS=272.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 13.103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m18:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349402 SCANS=27863 59.008598 48.0 69.028702 26.0 69.833099 17.0 71.008499 35.0 72.987999 16.0 73.024498 19.0 73.035599 49.0 74.0196 87.0 78.954803 999.0 79.953003 130.0 80.961403 299.0 81.030998 26.0 85.0261 48.0 87.005997 25.0 88.037697 59.0 89.0215 33.0 95.048599 121.0 96.959 21.0 96.968597 63.0 97.028603 102.0 98.023697 19.0 99.007797 38.0 99.044296 18.0 102.055 25.0 110.984299 670.0 111.008102 22.0 111.044098 17.0 116.070702 44.0 124.006401 127.0 125.0233 18.0 127.050301 21.0 128.0345 78.0 129.102402 22.0 130.086304 25.0 134.036407 48.0 137.059998 23.0 139.039307 129.0 143.118195 42.0 145.061203 17.0 145.097794 27.0 146.0448 28.0 155.118195 17.0 169.097702 16.0 193.050095 68.0 200.139893 29.0 212.140198 15.0 227.066498 24.0 230.114594 18.0 241.011703 190.0 244.129593 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349403 PEPMASS=309.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 84.0579 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:3928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349403 SCANS=27864 59.013599 27.0 61.029099 24.0 69.0345 33.0 72.992996 33.0 75.008598 72.0 97.029297 24.0 101.0243 101.0 105.055801 40.0 108.0327 11.0 109.040497 12.0 191.082703 128.0 207.087402 125.0 209.093094 462.0 251.113602 844.0 309.061707 16.0 309.119202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349404 PEPMASS=432.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 140.008 Da; putative annotation: N/A; putative formula: C2N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349404 SCANS=27865 83.013702 56.0 89.0243 999.0 117.019203 62.0 128.0354 12.0 130.087296 22.0 140.0354 52.0 142.039597 12.0 142.050903 278.0 157.011703 140.0 170.043793 22.0 171.028198 11.0 198.038696 19.0 201.038193 125.0 202.072098 50.0 229.032806 161.0 292.104187 37.0 432.171906 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349405 PEPMASS=820.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 641.3567 Da; putative annotation: N/A; putative formula: C36H51NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349405 SCANS=27866 59.012501 882.0 62.171902 39.0 64.589104 29.0 69.495399 29.0 71.012497 510.0 72.9916 64.0 73.028198 119.0 83.012398 58.0 85.028099 125.0 87.007202 48.0 89.023102 663.0 93.150597 32.0 97.028099 67.0 101.023102 999.0 103.038498 112.0 113.023102 343.0 118.659798 41.0 119.033699 341.0 131.0336 66.0 143.033905 144.0 147.118393 32.0 161.044601 142.0 163.059998 144.0 179.055405 49.0 205.071198 97.0 218.554306 31.0 247.081604 56.0 248.745804 31.0 391.336304 33.0 568.330872 101.0 714.388184 817.0 774.405212 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349406 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 76.0426 Da; putative annotation: N/A; putative formula: C5H4N2O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349406 SCANS=27867 58.995201 13.0 59.014198 79.0 79.020699 15.0 83.051598 31.0 84.006302 16.0 84.989799 32.0 87.999496 16.0 93.0467 50.0 95.012703 50.0 95.024498 109.0 95.051003 17.0 103.022301 44.0 111.0186 181.0 112.0299 55.0 115.055298 37.0 123.007698 57.0 123.0186 19.0 126.985802 19.0 137.033798 50.0 138.043503 999.0 144.0466 62.0 149.042694 42.0 153.067505 149.0 154.077103 21.0 154.979599 278.0 155.082596 235.0 155.988403 64.0 156.994797 108.0 159.054703 32.0 169.123001 145.0 181.094696 92.0 185.026093 70.0 199.0867 351.0 212.059097 25.0 229.083694 52.0 229.089996 104.0 229.099701 52.0 229.181 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349407 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 100.0987 Da; putative annotation: N/A; putative formula: C5H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:6610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349407 SCANS=27868 69.028297 389.0 69.876297 27.0 71.012199 94.0 85.026802 63.0 86.7761 27.0 87.039497 999.0 88.015099 31.0 89.477997 27.0 97.993599 27.0 99.346397 27.0 101.021698 27.0 113.0205 94.0 115.007301 27.0 116.920303 31.0 125.061302 27.0 126.9655 27.0 128.060501 27.0 130.081894 27.0 131.026093 31.0 145.095901 31.0 150.096695 27.0 154.942505 31.0 157.015396 63.0 161.482895 27.0 169.125702 27.0 171.098007 27.0 178.083694 27.0 178.992599 31.0 196.985001 27.0 203.049103 27.0 212.615601 27.0 213.1241 27.0 213.820206 27.0 216.031006 27.0 220.0215 27.0 238.842194 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349408 PEPMASS=142.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 32.9042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:47_ALA_ester_V70_F3:scan:6650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349408 SCANS=27869 44.147099 173.0 49.9669 160.0 50.3708 154.0 50.448101 162.0 52.3787 204.0 54.116699 227.0 55.789001 159.0 57.842899 173.0 71.918198 185.0 76.3125 182.0 97.931198 301.0 98.939003 999.0 109.340599 188.0 110.020897 190.0 141.825607 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349409 PEPMASS=595.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 358.2718 Da; putative annotation: N/A; putative formula: C20H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349409 SCANS=27870 51.2342 16.0 55.018002 38.0 57.033699 27.0 58.0051 22.0 59.012901 239.0 63.7953 18.0 65.182899 21.0 66.147499 30.0 66.150597 38.0 71.0131 202.0 72.992401 50.0 73.028801 67.0 75.008003 943.0 75.012199 44.0 83.013397 61.0 85.028999 84.0 87.008698 23.0 89.023903 74.0 95.013397 28.0 97.029297 44.0 99.0084 26.0 101.024101 141.0 113.0242 105.0 119.035301 26.0 125.024902 37.0 127.532402 23.0 137.099594 25.0 159.030197 30.0 219.051498 74.0 381.242493 31.0 405.029205 23.0 552.164124 22.0 595.237 34.0 595.333618 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349410 PEPMASS=359.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 139.0367 Da; putative annotation: N/A; putative formula: CHN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A8:scan:77 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349410 SCANS=27871 59.013199 261.0 68.995201 157.0 71.013298 163.0 72.992699 58.0 73.029099 48.0 75.008202 57.0 85.029099 63.0 87.008301 51.0 87.044899 43.0 89.024101 216.0 97.029297 37.0 99.008797 42.0 99.045097 58.0 101.0243 115.0 109.066002 35.0 111.045197 34.0 112.985603 520.0 113.0243 100.0 115.039803 60.0 119.035004 46.0 121.029404 90.0 123.045403 34.0 125.024498 47.0 125.060898 38.0 129.055801 34.0 131.071503 47.0 137.024399 54.0 138.032303 146.0 145.087006 68.0 153.018799 56.0 153.055695 199.0 161.082001 86.0 173.082306 35.0 175.097794 66.0 179.0354 43.0 179.056305 49.0 181.014603 36.0 182.022095 206.0 187.0979 36.0 196.037903 61.0 197.045502 999.0 197.082794 46.0 211.061096 139.0 224.032104 72.0 239.056198 693.0 269.065796 49.0 299.076996 124.0 359.099396 39.0 359.167206 85.0 359.212585 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349411 PEPMASS=799.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 620.5663 Da; putative annotation: N/A; putative formula: C40H77O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9341 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349411 SCANS=27872 59.012699 190.0 71.012802 110.0 71.792503 22.0 87.007698 15.0 89.023399 280.0 90.026901 25.0 101.023598 166.0 113.023598 80.0 119.034302 139.0 131.034607 19.0 143.034805 48.0 161.045502 46.0 179.056 136.0 180.060104 21.0 253.216904 39.0 281.248108 440.0 334.282715 23.0 335.285095 15.0 339.326294 141.0 535.376099 35.0 618.585022 33.0 619.588074 184.0 637.601807 23.0 799.646179 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349412 PEPMASS=493.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 150.0498 Da; putative annotation: N/A; putative formula: C9H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349412 SCANS=27873 55.501999 31.0 59.012798 133.0 66.273598 31.0 71.012703 107.0 72.793503 33.0 74.190498 37.0 74.943604 30.0 75.6334 29.0 78.958 130.0 89.0233 273.0 96.959 172.0 99.812302 28.0 101.0233 114.0 106.570503 30.0 113.023201 86.0 119.033997 115.0 131.034393 30.0 141.302994 32.0 145.014999 36.0 145.194901 31.0 149.044693 133.0 155.637695 30.0 157.454605 29.0 164.656601 32.0 179.054596 48.0 183.612595 42.0 185.158005 31.0 211.207596 28.0 270.612793 33.0 277.242096 33.0 313.237305 43.0 315.179413 35.0 324.433594 32.0 331.248108 55.0 447.224091 173.0 454.737 34.0 480.980103 36.0 493.174988 999.0 493.300995 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349413 PEPMASS=165.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349413 SCANS=27874 55.018398 201.0 57.0355 123.0 59.014599 999.0 69.039803 180.0 71.014 205.0 73.030998 301.0 83.012299 49.0 83.048103 148.0 85.028702 450.0 89.025101 435.0 92.0271 104.0 93.031502 105.0 101.041901 109.0 103.055199 55.0 115.038498 174.0 147.042496 99.0 165.076904 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349414 PEPMASS=287.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Thr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_C_FrNEG:scan:5755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349414 SCANS=27875 58.029099 46.0 58.029301 77.0 58.029499 88.0 58.029701 61.0 74.023598 109.0 74.023903 360.0 74.0242 684.0 74.024498 999.0 74.024803 906.0 74.025101 558.0 74.025398 238.0 74.025703 60.0 79.9571 48.0 79.957397 59.0 79.957802 44.0 85.040497 40.0 85.040802 48.0 87.055298 75.0 87.055702 201.0 87.056099 338.0 87.056503 412.0 87.0569 304.0 87.057198 171.0 87.057602 53.0 96.959503 51.0 96.959999 79.0 96.960403 73.0 96.960899 44.0 118.050301 42.0 118.050903 61.0 118.051498 54.0 131.043793 46.0 131.044495 170.0 131.045197 348.0 131.046005 534.0 131.046707 524.0 131.047394 335.0 131.048096 159.0 131.048798 45.0 175.069901 52.0 175.070999 116.0 175.072098 184.0 175.073196 191.0 175.074295 124.0 175.075394 60.0 219.095993 66.0 219.097595 113.0 219.099106 141.0 219.100601 106.0 219.102203 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349415 PEPMASS=786.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 607.5189 Da; putative annotation: N/A; putative formula: C38H65N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E4_NEG:scan:8105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349415 SCANS=27876 55.849098 103.0 59.012402 851.0 71.012398 410.0 78.957199 131.0 87.1633 117.0 89.022903 200.0 101.022797 131.0 115.9189 211.0 119.033203 151.0 179.054901 150.0 207.915894 127.0 242.644196 121.0 261.608093 111.0 333.631989 121.0 418.387299 128.0 560.501587 325.0 740.566223 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349416 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kanokoside D (delta mass: 76.1614 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:12422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349416 SCANS=27877 52.659698 52.0 57.184799 49.0 59.013 657.0 59.564098 64.0 63.662601 59.0 71.0131 590.0 73.028801 242.0 75.008003 89.0 83.013397 74.0 85.0289 269.0 89.023903 523.0 91.247704 64.0 93.169296 64.0 95.0131 63.0 97.155998 63.0 98.734802 63.0 99.008598 92.0 100.421402 57.0 100.916199 79.0 101.024101 999.0 111.008698 77.0 112.985497 117.0 113.0242 377.0 113.066002 58.0 119.034698 161.0 121.527802 64.0 161.045197 90.0 194.882599 63.0 243.615097 73.0 259.993988 76.0 314.826691 60.0 316.118011 69.0 322.726807 69.0 491.357513 110.0 545.993225 75.0 653.409485 286.0 654.410217 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349417 PEPMASS=525.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 60.0228 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060040:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349417 SCANS=27878 131.516296 11.0 157.014099 15.0 175.024704 13.0 313.216888 14.0 331.227295 64.0 349.237793 130.0 377.232788 22.0 385.237793 29.0 391.247986 43.0 403.248199 45.0 407.243408 86.0 419.243195 43.0 445.258911 32.0 449.253204 20.0 463.269196 28.0 465.248688 111.0 507.259399 999.0 508.262604 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349418 PEPMASS=402.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 223.2297 Da; putative annotation: N/A; putative formula: C15H29N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349418 SCANS=27879 55.018101 48.0 57.033901 36.0 59.0131 562.0 71.013199 419.0 72.992401 50.0 73.0289 243.0 79.904503 25.0 83.013199 143.0 85.029099 286.0 89.0242 155.0 95.013496 50.0 99.008698 99.0 101.017403 35.0 101.0242 960.0 101.030998 39.0 101.5476 23.0 113.024399 177.0 119.034897 40.0 159.029404 36.0 161.045593 176.0 375.237488 19.0 375.274811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349419 PEPMASS=514.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 195.0542 Da; putative annotation: N/A; putative formula: C10H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349419 SCANS=27880 50.993198 29.0 55.0186 60.0 57.034401 77.0 59.013802 474.0 71.014 587.0 72.982201 34.0 72.989197 38.0 72.993103 86.0 75.008904 210.0 75.290298 38.0 79.957901 62.0 85.029999 489.0 87.009102 162.0 89.0252 32.0 93.034897 41.0 95.014603 65.0 96.9608 47.0 99.009499 141.0 103.8899 38.0 104.938698 36.0 113.025597 455.0 117.020699 40.0 143.108795 999.0 175.025604 190.0 241.178299 34.0 319.140686 160.0 453.606995 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349420 PEPMASS=311.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl Orsellinate (delta mass: 130.0421 Da; putative annotation: N/A; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01002-013-2:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349420 SCANS=27881 60.0541 21.0 60.056999 21.0 93.0345 99.0 102.948799 102.0 108.022003 69.0 119.050499 14.0 120.939201 21.0 121.029602 111.0 129.019501 55.0 133.029694 282.0 134.033203 18.0 136.910095 43.0 145.029602 225.0 145.039795 15.0 146.033203 14.0 146.938705 257.0 147.045303 52.0 149.061005 65.0 177.055496 20.0 178.858505 25.0 189.019302 519.0 189.035706 22.0 190.027405 207.0 190.928894 26.0 191.071503 25.0 203.035202 56.0 204.042892 823.0 205.0504 376.0 206.054306 24.0 208.9552 14.0 209.060806 24.0 223.076797 74.0 235.076599 765.0 236.0802 91.0 237.055695 184.0 237.092804 60.0 239.848404 15.0 251.071793 216.0 252.079102 82.0 267.103607 16.0 278.058807 20.0 279.066315 999.0 280.070007 152.0 283.097687 725.0 284.099701 96.0 295.0625 125.0 296.069 351.0 297.073608 48.0 311.058289 17.0 311.092285 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349421 PEPMASS=813.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 310.1052 Da; putative annotation: N/A; putative formula: C15H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349421 SCANS=27882 59.012402 348.0 59.421398 77.0 60.046799 68.0 65.882698 83.0 66.624802 104.0 71.012497 443.0 85.028198 159.0 87.007004 106.0 89.022903 484.0 91.798897 81.0 101.022903 520.0 107.866402 82.0 109.028603 87.0 113.022903 531.0 119.033699 214.0 121.551003 97.0 123.0439 141.0 125.023201 217.0 150.030701 204.0 151.038895 842.0 179.055603 186.0 193.050705 100.0 208.408798 79.0 221.065994 192.0 253.071594 999.0 300.321899 76.0 309.5979 80.0 327.108307 138.0 355.103607 187.0 408.977814 92.0 423.8396 100.0 503.626495 92.0 556.121887 87.0 604.729614 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349422 PEPMASS=251.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 72.0587 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349422 SCANS=27883 53.322201 58.0 55.019199 65.0 59.014099 813.0 61.029701 91.0 62.566399 51.0 71.014099 681.0 72.993896 65.0 73.029701 297.0 74.592201 49.0 81.327797 56.0 82.616203 60.0 83.014503 63.0 85.0298 326.0 87.009399 101.0 89.025002 161.0 99.009697 60.0 101.024803 999.0 102.0289 49.0 112.986099 95.0 113.025002 336.0 114.918404 61.0 120.997597 183.0 129.0569 120.0 159.031296 91.0 161.046799 199.0 163.044098 415.0 168.889297 74.0 177.554993 59.0 188.804398 54.0 194.890701 295.0 194.9254 298.0 203.457199 61.0 206.893295 79.0 207.1035 64.0 222.884995 638.0 222.923004 197.0 222.977097 58.0 251.060104 242.0 251.115707 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349423 PEPMASS=894.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 714.9817 Da; putative annotation: N/A; putative formula: C22H17N7O13S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A4_Peach_Peach1:scan:4317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349423 SCANS=27884 56.889999 82.0 59.013199 999.0 59.200699 82.0 65.998299 152.0 71.0131 820.0 85.0289 147.0 89.0243 950.0 89.028999 86.0 90.999802 224.0 91.224998 107.0 100.960899 217.0 101.024399 644.0 103.097702 115.0 110.425003 102.0 112.985901 177.0 113.024696 168.0 119.034897 177.0 132.1492 108.0 133.782394 102.0 137.640305 101.0 156.437103 106.0 169.736206 100.0 173.004395 109.0 179.0578 125.0 255.234604 141.0 281.937805 870.0 310.829407 105.0 315.943909 160.0 351.102386 96.0 438.390594 483.0 444.673798 131.0 463.058289 127.0 523.955078 134.0 531.161499 126.0 543.963928 180.0 786.971191 139.0 805.988281 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349424 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.042 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349424 SCANS=27885 55.017601 35.0 57.033401 46.0 59.0126 153.0 71.012703 158.0 72.991898 44.0 73.028397 56.0 75.007698 81.0 77.023499 36.0 81.033401 53.0 83.012604 139.0 85.028297 275.0 85.816902 35.0 85.999802 37.0 87.0075 415.0 89.023201 73.0 95.012604 39.0 97.028198 87.0 99.0075 51.0 99.043999 38.0 100.621399 35.0 101.023201 257.0 103.0028 49.0 106.791702 38.0 109.028297 135.0 111.007698 146.0 111.044197 59.0 112.039398 40.0 113.0233 153.0 121.028297 38.0 125.023201 107.0 127.039001 35.0 129.018204 252.0 132.593597 37.0 136.039307 55.0 139.0392 36.0 143.034103 116.0 155.034103 36.0 159.027695 38.0 163.060501 153.0 163.230606 40.0 181.669998 39.0 189.103302 40.0 190.087097 108.0 193.273193 37.0 200.453903 38.0 207.113602 56.0 216.581406 661.0 251.104004 147.0 263.078003 66.0 295.104401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349425 PEPMASS=459.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxytetronic acid - 40.0 eV (delta mass: 340.2247 Da; putative annotation: N/A; putative formula: C19H32O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:7177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349425 SCANS=27886 59.012299 999.0 71.0121 102.0 73.027802 28.0 83.012398 14.0 85.027802 31.0 87.043503 12.0 89.022697 47.0 99.007301 17.0 101.022797 97.0 101.059303 17.0 113.022797 66.0 119.033798 16.0 161.044403 40.0 399.238403 18.0 417.249115 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349426 PEPMASS=159.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYINDOLE (delta mass: 26.9825 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349426 SCANS=27887 21.911501 33.0 24.376801 64.0 32.5336 15.0 35.686699 67.0 39.088799 15.0 41.971199 30.0 41.9986 999.0 42.042198 21.0 42.060699 15.0 42.336899 19.0 44.7939 13.0 49.054199 13.0 50.1059 15.0 51.649101 15.0 58.416 96.0 60.541401 15.0 60.9935 80.0 61.988499 55.0 62.130798 40.0 64.9487 40.0 65.014503 248.0 65.494202 46.0 66.000999 61.0 69.009903 65.0 77.015297 99.0 83.930901 62.0 86.431297 15.0 88.054001 67.0 88.1576 40.0 88.982201 19.0 89.016197 86.0 89.068001 24.0 90.008904 62.0 90.196899 21.0 90.366699 15.0 91.810699 30.0 91.898903 31.0 93.009399 64.0 100.298897 15.0 100.934402 65.0 103.203499 22.0 112.489601 15.0 113.9021 15.0 116.051201 87.0 131.024506 83.0 132.046707 56.0 139.609604 15.0 145.889801 98.0 157.992905 64.0 158.033493 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349427 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 32.0054 Da; putative annotation: N/A; putative formula: C4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349427 SCANS=27888 55.0182 29.0 57.033798 32.0 58.005402 19.0 59.0131 754.0 69.033997 31.0 71.013496 999.0 72.9925 29.0 73.029099 350.0 81.034302 13.0 83.013496 73.0 85.028702 164.0 87.008202 31.0 89.024101 637.0 91.040001 14.0 92.993103 93.0 95.013397 24.0 95.050301 15.0 97.029297 82.0 101.0243 899.0 108.021301 42.0 109.029297 28.0 109.066101 40.0 112.985497 28.0 113.024498 132.0 115.040001 46.0 119.034798 99.0 121.050797 16.0 122.036903 28.0 123.008102 18.0 123.045799 13.0 131.035004 52.0 136.983902 165.0 137.024902 38.0 137.061401 65.0 139.039795 52.0 148.016495 16.0 149.0242 34.0 149.044601 18.0 151.003601 21.0 153.055893 17.0 161.024796 37.0 161.046295 13.0 163.039993 15.0 163.061707 91.0 166.026596 977.0 167.029907 28.0 180.972702 19.0 181.016495 19.0 181.0513 277.0 181.072098 956.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349428 PEPMASS=414.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 235.8342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096920_n:scan:103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349428 SCANS=27889 59.012402 323.0 71.012299 195.0 73.027901 62.0 73.852501 36.0 75.007202 46.0 78.957397 141.0 85.027802 42.0 87.007202 58.0 89.022903 399.0 93.848198 38.0 96.958603 414.0 101.023003 398.0 113.023003 175.0 119.033798 93.0 125.023003 118.0 130.920807 42.0 131.969696 45.0 143.033905 58.0 156.416306 47.0 161.044403 51.0 164.934204 124.0 179.055298 83.0 235.083099 47.0 238.878098 212.0 239.880005 68.0 250.919296 435.0 253.092697 84.0 256.849487 81.0 256.899902 79.0 260.875793 64.0 262.869598 66.0 276.84729 60.0 278.845795 97.0 278.915192 999.0 278.944794 83.0 318.917694 130.0 358.845001 60.0 414.760193 92.0 415.145203 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349429 PEPMASS=273.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 73.9921 Da; putative annotation: N/A; putative formula: C2H3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349429 SCANS=27890 59.012901 26.0 64.981499 18.0 67.1828 19.0 70.399902 19.0 70.500999 17.0 103.919403 21.0 115.919899 35.0 116.928001 61.0 124.18 18.0 133.204895 17.0 143.106903 23.0 171.101593 55.0 197.026901 25.0 199.042297 68.0 220.383301 62.0 225.022003 28.0 227.037903 100.0 229.053101 999.0 229.0746 14.0 229.122803 62.0 273.045013 44.0 273.114288 43.0 273.170685 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349430 PEPMASS=271.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 108.095 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349430 SCANS=27891 57.033298 137.0 57.953201 40.0 58.0047 63.0 59.012501 999.0 66.876198 45.0 69.033203 110.0 71.012398 132.0 71.048698 105.0 73.028099 155.0 79.444702 50.0 79.956001 62.0 83.048897 282.0 85.028 553.0 87.044197 48.0 88.0392 61.0 95.049004 66.0 97.028503 52.0 97.064499 67.0 101.023499 45.0 101.059601 65.0 105.935204 57.0 106.617203 49.0 107.085297 150.0 109.064697 72.0 115.038902 341.0 123.080498 130.0 125.095596 77.0 137.0345 69.0 137.095795 141.0 139.112 75.0 166.037506 305.0 171.639694 49.0 199.050201 82.0 210.999496 60.0 253.143799 123.0 271.154999 912.0 271.22879 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349431 PEPMASS=366.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 97.0157 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349431 SCANS=27892 59.013401 173.0 66.641098 48.0 66.964699 58.0 71.013603 100.0 75.008598 183.0 78.325996 58.0 79.967003 53.0 81.123299 55.0 85.029297 295.0 87.769897 58.0 92.061798 66.0 94.918503 58.0 95.013802 85.0 96.009201 180.0 98.024597 55.0 99.008598 180.0 103.003799 66.0 104.035301 196.0 113.024399 855.0 113.0354 470.0 117.019699 133.0 146.060898 366.0 172.076996 119.0 175.024994 152.0 190.051498 257.0 204.066101 135.0 217.098801 87.0 239.083206 115.0 244.062698 81.0 256.109497 144.0 261.088898 99.0 274.119995 82.0 286.069214 76.0 287.103485 142.0 289.548004 73.0 301.083893 406.0 318.110992 170.0 331.093689 999.0 348.120789 590.0 366.082703 931.0 366.123993 833.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349432 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 251.094 Da; putative annotation: N/A; putative formula: C8H17N3O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_D9:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349432 SCANS=27893 55.527401 105.0 59.0131 414.0 71.013298 268.0 71.884102 123.0 76.946198 123.0 79.432404 104.0 83.616798 109.0 89.023903 248.0 101.024498 363.0 111.300499 108.0 112.343498 123.0 113.0243 198.0 128.510895 114.0 158.7827 122.0 343.119598 143.0 353.660004 151.0 359.151001 187.0 389.157593 603.0 551.213684 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349433 PEPMASS=182.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349433 SCANS=27894 68.014397 16.0 79.958702 86.0 80.051498 69.0 80.966499 17.0 94.029999 75.0 107.039101 100.0 108.0448 999.0 110.023804 20.0 112.040298 102.0 118.030197 84.0 120.043098 307.0 120.053802 32.0 138.032806 68.0 152.040802 167.0 182.044403 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349434 PEPMASS=401.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060"" (delta mass: 5.3864 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S079:scan:7901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349434 SCANS=27895 113.026604 59.0 121.029297 42.0 124.015297 34.0 125.024002 68.0 136.016098 30.0 144.046295 24.0 149.062805 68.0 150.055893 216.0 151.061996 35.0 152.065506 25.0 158.078705 26.0 175.026794 57.0 176.032303 37.0 181.031799 48.0 189.074493 28.0 190.052002 139.0 191.003799 60.0 193.019104 100.0 193.039703 46.0 194.046799 999.0 195.048798 207.0 195.065796 37.0 196.055496 50.0 204.983704 66.0 208.040405 44.0 211.0625 88.0 218.997894 75.0 223.059906 79.0 229.023697 61.0 277.11911 67.0 317.088715 27.0 361.0466 29.0 395.117188 61.0 395.151306 151.0 396.104706 85.0 396.132812 61.0 397.074188 51.0 397.119598 136.0 397.165192 45.0 398.052002 65.0 398.121613 197.0 398.137085 36.0 399.024689 77.0 399.092102 435.0 399.111389 41.0 399.125397 73.0 399.158813 30.0 400.096191 223.0 400.134094 46.0 401.112793 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349435 PEPMASS=829.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 650.4596 Da; putative annotation: N/A; putative formula: C39H62N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349435 SCANS=27896 53.721199 41.0 55.018101 73.0 59.0131 588.0 65.215202 44.0 71.013298 321.0 73.028999 80.0 85.029198 162.0 89.0242 324.0 99.009102 55.0 101.0242 504.0 113.024399 161.0 119.035004 177.0 161.045898 96.0 168.803604 47.0 245.172195 55.0 267.877808 53.0 272.220795 55.0 341.849701 58.0 347.244202 137.0 509.296906 999.0 698.964783 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349436 PEPMASS=1336.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380251-01! (delta mass: 921.0009 Da; putative annotation: N/A; putative formula: C77H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_RA2_01_2964:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349436 SCANS=27897 72.996101 11.0 279.067505 17.0 293.122894 17.0 295.100494 84.0 296.105499 133.0 309.114502 999.0 310.115814 110.0 311.134186 14.0 321.119812 12.0 339.124908 771.0 340.127594 102.0 383.114105 348.0 384.119293 48.0 415.142792 125.0 416.140198 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349437 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 100.0048 Da; putative annotation: N/A; putative formula: C6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:4047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349437 SCANS=27898 52.725899 41.0 53.391102 41.0 55.052898 41.0 55.765999 48.0 58.918201 41.0 59.012901 51.0 62.2841 48.0 65.214203 47.0 71.013298 51.0 73.2369 45.0 78.681396 46.0 88.794998 62.0 101.024101 310.0 102.517998 52.0 103.920097 69.0 117.019302 69.0 117.141197 47.0 117.607201 50.0 135.030106 142.0 135.045105 124.0 155.209305 63.0 163.039993 999.0 164.043701 67.0 165.5242 58.0 191.035004 445.0 192.038605 71.0 215.156296 53.0 220.901596 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349438 PEPMASS=383.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 208.0268 Da; putative annotation: N/A; putative formula: C4H8N4O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349438 SCANS=27899 54.890999 35.0 55.1842 34.0 56.989201 44.0 57.0331 180.0 58.677101 34.0 59.012501 774.0 71.012398 536.0 72.9916 205.0 73.027802 110.0 75.007301 290.0 81.150497 44.0 83.012497 60.0 85.028 999.0 85.032799 81.0 87.0075 254.0 87.011803 43.0 89.022903 243.0 94.319504 45.0 95.012299 240.0 95.048798 54.0 99.007103 458.0 101.023003 49.0 103.002296 146.0 108.019997 58.0 109.027901 51.0 113.022903 884.0 115.002296 111.0 117.017998 178.0 129.017807 102.0 134.035995 433.0 135.044907 71.0 137.059402 81.0 149.059402 382.0 151.075195 103.0 161.047302 47.0 163.075394 87.0 163.112106 154.0 165.054596 69.0 173.590805 61.0 175.0233 98.0 207.065704 555.0 207.1017 166.0 303.086914 64.0 369.778595 46.0 383.053192 86.0 383.097198 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349439 PEPMASS=535.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 356.1843 Da; putative annotation: N/A; putative formula: C18H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349439 SCANS=27900 59.016602 47.0 71.015999 40.0 73.029999 17.0 89.025902 119.0 101.025101 89.0 113.024597 48.0 119.035004 108.0 125.023697 10.0 131.034607 69.0 143.034302 28.0 149.045807 32.0 159.030106 17.0 161.044998 176.0 179.056 137.0 193.124603 16.0 211.134903 51.0 221.066498 294.0 222.068802 12.0 253.077698 11.0 373.185394 26.0 517.226685 12.0 535.244873 999.0 535.330505 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349440 PEPMASS=611.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 432.2355 Da; putative annotation: N/A; putative formula: C19H24N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:3861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349440 SCANS=27901 59.013199 336.0 71.013397 127.0 73.028999 33.0 85.029297 49.0 89.0243 53.0 95.014198 12.0 99.009102 16.0 101.024498 110.0 113.024498 74.0 119.035202 25.0 159.030304 15.0 161.045593 126.0 179.056396 18.0 227.165207 20.0 389.218506 133.0 551.270874 999.0 611.291626 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349441 PEPMASS=529.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 336.1566 Da; putative annotation: Propofol .beta.-D-glucuronide; putative formula: C18H24O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349441 SCANS=27902 52.135799 22.0 57.033001 55.0 58.004601 58.0 58.800499 35.0 59.012501 187.0 66.684998 23.0 71.012398 236.0 72.9916 201.0 75.007301 206.0 85.028 281.0 87.007202 93.0 89.022797 97.0 91.793701 45.0 95.012199 56.0 99.007202 110.0 103.002403 48.0 106.280296 23.0 112.015099 47.0 113.022903 349.0 117.017998 39.0 129.017593 34.0 132.7117 23.0 133.012894 67.0 136.789597 23.0 147.533707 26.0 153.0168 40.0 154.994904 85.0 157.012604 33.0 175.0242 59.0 193.034195 133.0 257.029694 25.0 282.842407 31.0 353.232391 26.0 373.186707 102.0 458.431793 27.0 472.878693 33.0 529.190918 999.0 529.267822 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349442 PEPMASS=298.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 149.0262 Da; putative annotation: N/A; putative formula: C3H7N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:8225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349442 SCANS=27903 50.071201 88.0 59.012798 895.0 61.267899 79.0 61.345798 93.0 71.012703 417.0 75.037804 85.0 81.475601 93.0 89.023399 999.0 106.342598 97.0 110.316498 113.0 131.033997 118.0 137.685699 92.0 149.044998 146.0 150.055298 208.0 163.908401 94.0 166.050095 386.0 190.442993 99.0 221.868698 125.0 238.071793 299.0 252.065903 279.0 280.059906 172.0 298.073212 226.0 298.10849 408.0 298.177887 113.0 298.215088 122.0 298.249786 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349443 PEPMASS=505.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',4',5,7-Tetrahydroxy-3-methoxyflavone (delta mass: 190.0477 Da; putative annotation: N/A; putative formula: C7H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349443 SCANS=27904 51.814899 41.0 56.265301 53.0 69.2453 39.0 72.267403 45.0 73.028999 42.0 97.5681 46.0 98.236603 50.0 101.924896 53.0 102.151901 62.0 104.683502 49.0 104.962303 48.0 105.425697 49.0 107.487198 51.0 109.740601 47.0 113.5783 51.0 120.8908 49.0 125.024101 71.0 151.003204 93.0 169.013901 61.0 178.998596 90.0 182.536804 55.0 190.553497 55.0 237.564194 50.0 245.964905 51.0 247.243607 54.0 271.024811 125.0 282.085205 54.0 282.792206 52.0 287.111511 48.0 300.027588 999.0 301.033813 310.0 302.039001 61.0 315.051788 114.0 318.4198 65.0 319.984802 57.0 323.017914 117.0 332.586792 48.0 337.782715 49.0 365.12439 55.0 391.004913 105.0 403.971191 54.0 416.231506 57.0 451.152191 59.0 502.759888 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349444 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 254.0579 Da; putative annotation: N/A; putative formula: C15H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349444 SCANS=27905 71.012497 21.0 85.028297 55.0 99.044098 22.0 99.924599 35.0 109.028397 54.0 123.043999 61.0 125.0233 18.0 129.018402 19.0 137.023499 40.0 149.023499 57.0 150.031296 18.0 151.039001 156.0 161.023605 73.0 163.0392 80.0 177.018997 18.0 178.026398 72.0 181.049805 99.0 182.021103 19.0 193.050201 20.0 197.045105 44.0 205.013794 89.0 207.029602 29.0 208.036896 35.0 227.071106 47.0 235.024796 37.0 241.087006 84.0 243.066299 93.0 255.066299 29.0 256.037903 56.0 257.081909 80.0 269.082214 88.0 271.061401 96.0 272.064087 20.0 281.082001 42.0 283.061401 29.0 285.077087 999.0 286.080414 188.0 287.083313 18.0 297.077087 157.0 298.080597 32.0 299.092407 24.0 313.072205 989.0 314.0755 197.0 315.087585 417.0 316.09079 93.0 325.072693 44.0 327.087891 30.0 343.082489 483.0 344.085999 114.0 355.082794 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349445 PEPMASS=224.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-9H-carbazole (delta mass: 24.0586 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D140_NEG:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349445 SCANS=27906 52.285301 114.0 52.977501 124.0 65.065102 123.0 68.006401 119.0 71.135101 118.0 71.489998 123.0 73.009804 128.0 89.349701 137.0 92.3937 121.0 96.959503 160.0 104.256897 107.0 114.838097 118.0 149.757401 132.0 163.060501 240.0 164.064102 999.0 180.359497 120.0 200.025497 142.0 209.124802 124.0 220.179794 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349446 PEPMASS=711.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 370.1121 Da; putative annotation: N/A; putative formula: C14H26O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VeganStoolWet:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349446 SCANS=27907 54.533199 15.0 55.894402 15.0 59.013599 65.0 60.577099 17.0 66.492798 15.0 70.739403 17.0 71.013702 67.0 73.029297 29.0 84.367401 20.0 89.024399 223.0 89.631798 20.0 95.732903 18.0 101.024399 179.0 113.024498 70.0 119.034897 120.0 143.034897 77.0 161.0457 268.0 166.238098 20.0 179.056107 999.0 179.291199 22.0 181.421097 19.0 263.077393 867.0 263.105988 35.0 323.098907 168.0 383.1203 104.0 467.337708 21.0 503.160889 26.0 545.172913 438.0 587.185791 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349447 PEPMASS=557.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Allopurinol riboside (delta mass: 290.063 Da; putative annotation: N/A; putative formula: C16H10N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349447 SCANS=27908 92.025497 193.0 108.0205 75.0 126.030899 148.0 135.031296 999.0 136.0345 45.0 267.073792 123.0 268.075592 16.0 557.133911 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349448 PEPMASS=340.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 161.0702 Da; putative annotation: N/A; putative formula: C7H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349448 SCANS=27909 44.996399 75.0 55.017399 64.0 58.835098 64.0 59.0121 999.0 60.010601 75.0 69.0326 64.0 71.011803 226.0 73.029701 75.0 75.007797 64.0 79.013199 64.0 85.026001 226.0 85.979897 64.0 87.007202 150.0 89.020401 976.0 90.025703 64.0 95.005096 75.0 96.040802 64.0 97.032204 150.0 99.002403 75.0 100.037003 75.0 100.719902 64.0 101.022003 150.0 101.830101 64.0 102.018799 75.0 106.032097 64.0 111.004997 64.0 112.031998 75.0 113.018898 376.0 114.029701 64.0 115.035896 150.0 119.034302 226.0 124.038399 64.0 131.033707 75.0 142.015503 150.0 149.0354 75.0 160.061493 150.0 161.042694 150.0 162.050095 64.0 178.5513 64.0 179.045593 64.0 221.079102 75.0 280.229401 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349449 PEPMASS=421.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ferulic acid dilactone (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P5D:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349449 SCANS=27910 60.6129 18.0 62.990002 20.0 63.252201 23.0 80.163498 21.0 80.9646 71.0 86.309799 21.0 100.9263 19.0 108.901398 27.0 109.029198 131.0 116.773804 19.0 117.909798 20.0 123.044998 26.0 145.028793 29.0 146.037201 96.0 148.753906 25.0 148.7686 29.0 148.776199 51.0 148.782898 58.0 148.790298 41.0 148.797897 37.0 148.805298 49.0 148.812103 38.0 148.860901 25.0 151.039307 68.0 161.914307 24.0 173.463303 48.0 174.031906 55.0 176.815002 20.0 189.055496 114.0 233.0448 49.0 239.070908 25.0 267.066101 603.0 267.079102 14.0 282.089386 708.0 297.112793 999.0 341.102905 145.0 385.092407 145.0 421.225403 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349450 PEPMASS=786.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 637.529 Da; putative annotation: N/A; putative formula: C39H75NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E5_NEG:scan:7649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349450 SCANS=27911 59.012501 851.0 71.012497 449.0 71.184303 162.0 78.957703 889.0 85.028 112.0 89.023201 294.0 99.924599 294.0 101.022903 198.0 113.023697 86.0 114.948303 106.0 115.919296 144.0 119.033096 157.0 141.959595 70.0 143.033997 71.0 149.042404 73.0 151.391006 67.0 152.994904 69.0 158.238403 60.0 159.6082 60.0 179.8918 146.0 196.894302 232.0 207.174393 83.0 227.201096 207.0 279.235199 117.0 337.984711 71.0 348.696411 70.0 381.672394 77.0 560.504578 173.0 578.511108 120.0 694.809082 91.0 726.355286 173.0 740.56897 999.0 786.397888 405.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349451 PEPMASS=273.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 94.0183 Da; putative annotation: N/A; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_B12_106:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349451 SCANS=27912 57.144901 57.0 57.977501 65.0 59.013 501.0 59.889099 54.0 61.201099 58.0 71.013 182.0 71.910896 62.0 87.840897 70.0 89.023804 242.0 101.024002 164.0 112.245003 85.0 119.034897 135.0 145.201202 72.0 163.742096 72.0 179.056198 129.0 195.890503 79.0 253.092896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349452 PEPMASS=735.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 556.3007 Da; putative annotation: N/A; putative formula: C28H48N2O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349452 SCANS=27913 55.505901 41.0 56.357101 40.0 59.0131 235.0 71.013199 243.0 76.080902 52.0 77.712097 73.0 85.028801 82.0 89.023903 256.0 93.126602 51.0 101.0243 220.0 113.024399 120.0 119.035301 74.0 120.1455 61.0 124.055901 59.0 126.937698 59.0 179.055603 112.0 270.206604 64.0 317.495514 71.0 537.327881 251.0 643.339172 73.0 646.311218 67.0 699.380005 999.0 735.356628 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349453 PEPMASS=169.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 42.9936 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_44_st2a_Amb_3h_5ul_ddms2:scan:8499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349453 SCANS=27914 52.5807 87.0 52.783001 89.0 53.130798 89.0 61.987202 120.0 64.749702 78.0 65.002197 111.0 65.013397 201.0 65.997398 212.0 66.933403 75.0 68.0131 186.0 69.008301 144.0 71.012802 101.0 72.991997 290.0 74.933403 90.0 77.693398 94.0 78.112198 95.0 82.039902 96.0 82.059097 81.0 83.023903 177.0 84.007896 999.0 84.989502 106.0 88.912201 88.0 89.410301 103.0 95.660301 82.0 96.007896 112.0 97.028397 101.0 97.064697 128.0 98.023598 329.0 98.161301 87.0 101.023201 177.0 111.0187 124.0 117.039001 84.0 125.0597 145.0 125.096001 237.0 126.0298 92.0 130.012604 100.0 142.013397 154.0 169.013504 145.0 169.024399 159.0 169.039597 848.0 169.049103 161.0 169.086197 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349454 PEPMASS=662.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 159.2874 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098343_n:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349454 SCANS=27915 51.036201 132.0 59.012402 999.0 60.747601 162.0 71.012199 702.0 76.579002 161.0 89.022697 878.0 93.213898 162.0 97.931 153.0 101.022797 834.0 112.504898 178.0 113.023003 369.0 113.321899 168.0 119.033798 547.0 124.837799 169.0 136.1548 177.0 158.283997 158.0 176.520004 193.0 196.302704 172.0 281.283905 255.0 382.331787 877.0 535.894409 198.0 540.673096 217.0 662.44397 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349455 PEPMASS=351.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Sulfophthalic acid (delta mass: 106.2054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ130_neg_1:scan:3916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349455 SCANS=27916 53.575401 70.0 59.012901 155.0 61.300098 92.0 73.028503 347.0 78.917801 101.0 79.956398 85.0 80.964104 106.0 87.007698 119.0 87.929497 74.0 89.787697 70.0 91.473 73.0 95.319702 72.0 96.959099 294.0 97.065598 81.0 101.224701 84.0 137.096802 114.0 165.158203 76.0 169.007797 93.0 219.139099 93.0 219.175995 175.0 225.155396 149.0 244.984802 93.0 245.1922 183.0 247.001205 78.0 263.165314 255.0 263.201813 428.0 275.165894 94.0 289.181396 179.0 289.215088 107.0 290.987 99.0 307.15509 206.0 307.191803 795.0 307.228699 262.0 333.172089 141.0 349.473999 77.0 351.141693 599.0 351.181702 999.0 351.219513 875.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349456 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 116.0489 Da; putative annotation: N/A; putative formula: C6H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349456 SCANS=27917 57.035 121.0 58.038502 40.0 59.014301 79.0 68.831497 26.0 69.034698 41.0 70.038399 27.0 71.014198 107.0 72.018402 30.0 72.993401 89.0 83.014 50.0 85.029999 419.0 86.033203 119.0 87.009598 101.0 87.046204 41.0 89.024597 51.0 97.029198 108.0 98.032402 30.0 99.009399 177.0 100.012802 67.0 110.261497 22.0 111.008797 50.0 115.0401 117.0 116.044403 37.0 117.034798 29.0 119.1651 22.0 129.020203 368.0 130.022995 165.0 134.038101 460.0 135.041504 364.0 141.020096 74.0 142.024796 30.0 149.061707 96.0 150.065094 99.0 153.091507 45.0 154.095398 51.0 159.030899 75.0 175.0401 41.0 176.044907 33.0 180.111893 49.0 191.057693 166.0 192.060394 101.0 193.051605 766.0 194.054794 999.0 194.098907 47.0 209.067398 951.0 209.117996 47.0 210.071198 710.0 262.079803 29.0 329.798798 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349457 PEPMASS=192.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 11.4282 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349457 SCANS=27918 57.033199 68.0 58.0284 142.0 59.012402 999.0 62.9627 97.0 71.012299 315.0 72.007698 40.0 73.028 155.0 75.007301 40.0 80.973198 31.0 83.012299 60.0 84.044098 34.0 85.028 111.0 87.0075 54.0 88.002502 48.0 89.022797 356.0 93.032898 41.0 96.958504 42.0 97.039101 35.0 98.023201 31.0 99.007401 77.0 101.022903 224.0 103.038803 33.0 113.022903 62.0 116.994301 35.0 119.033798 128.0 119.048897 73.0 120.044296 110.0 124.005898 161.0 124.0755 48.0 125.096001 36.0 128.033798 137.0 129.018097 38.0 134.059799 136.0 138.018402 34.0 141.065598 85.0 144.065002 64.0 146.023407 74.0 150.018707 72.0 162.076294 53.0 163.039001 64.0 164.034393 55.0 164.070602 31.0 177.018097 40.0 178.0504 56.0 180.065598 60.0 181.070404 73.0 186.076004 102.0 189.029907 55.0 191.009796 31.0 191.106598 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349458 PEPMASS=688.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 509.3083 Da; putative annotation: N/A; putative formula: C38H39N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349458 SCANS=27919 59.012501 160.0 61.987 154.0 71.012497 192.0 81.033501 46.0 85.028 47.0 89.023102 288.0 101.023201 186.0 113.022903 94.0 119.033997 134.0 161.044098 52.0 179.054398 73.0 290.279297 43.0 293.125 94.0 294.010498 42.0 294.12851 112.0 304.731598 46.0 351.341492 41.0 410.441711 46.0 543.821777 47.0 624.348328 78.0 642.359375 515.0 643.377197 71.0 688.362671 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349459 PEPMASS=425.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 262.1699 Da; putative annotation: N/A; putative formula: C13H27O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349459 SCANS=27920 59.012501 242.0 71.012398 69.0 72.991798 17.0 73.028 48.0 85.028099 53.0 89.023003 137.0 95.2174 13.0 101.023003 109.0 103.038803 146.0 118.062698 12.0 119.033699 59.0 127.0392 15.0 129.166702 14.0 129.564407 13.0 145.0495 19.0 163.060196 114.0 201.571304 14.0 225.185394 515.0 389.254486 999.0 393.939514 15.0 425.1922 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349460 PEPMASS=756.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 577.3257 Da; putative annotation: N/A; putative formula: C24H47N7O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349460 SCANS=27921 59.012501 613.0 67.780998 199.0 71.012398 345.0 73.028397 67.0 80.659798 37.0 85.028099 73.0 89.023003 471.0 89.282303 41.0 101.023102 674.0 103.038803 73.0 109.599899 35.0 113.0233 164.0 119.033699 260.0 124.469803 39.0 124.610802 35.0 143.033798 154.0 145.945297 38.0 161.0448 157.0 163.060898 73.0 177.237198 40.0 179.055099 79.0 205.071304 82.0 313.033203 42.0 470.031799 38.0 547.243408 39.0 710.253479 56.0 710.376099 999.0 756.375183 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349461 PEPMASS=186.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 49.0051 Da; putative annotation: N/A; putative formula: C2H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-SIR24e:scan:14459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349461 SCANS=27922 50.7047 26.0 53.9221 29.0 55.385799 31.0 57.5089 34.0 61.793701 39.0 65.012802 88.0 66.007797 53.0 67.643898 30.0 69.191002 36.0 73.079498 33.0 83.0233 42.0 91.028297 53.0 94.492996 35.0 96.460899 33.0 104.491798 33.0 106.039398 89.0 108.115898 33.0 120.055199 113.0 120.960899 35.0 121.0504 999.0 126.7173 38.0 131.035095 43.0 132.055206 122.0 144.0439 57.0 144.054901 311.0 145.050293 59.0 159.0298 65.0 159.066101 320.0 164.538895 37.0 170.070694 102.0 186.040695 70.0 186.077393 382.0 186.102203 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349462 PEPMASS=565.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 386.267 Da; putative annotation: N/A; putative formula: C21H38O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:4138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349462 SCANS=27923 53.569401 165.0 55.8433 148.0 57.033401 176.0 57.121399 158.0 59.012699 999.0 62.670399 159.0 68.313904 182.0 70.125504 182.0 71.012703 858.0 73.028297 182.0 80.1642 159.0 85.028297 280.0 87.007599 377.0 89.0233 288.0 99.0075 225.0 101.023201 643.0 108.218498 176.0 113.023102 296.0 127.370796 203.0 160.493896 207.0 161.044403 193.0 165.018097 261.0 173.787598 222.0 189.447403 161.0 205.878998 171.0 216.131104 180.0 218.192307 399.0 223.060593 166.0 223.080994 168.0 271.654785 179.0 357.263702 677.0 372.743286 241.0 407.334198 163.0 408.185211 187.0 456.75531 178.0 494.195099 201.0 537.610413 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349463 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0214 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:6337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349463 SCANS=27924 56.915501 30.0 58.2244 31.0 59.013 171.0 59.914398 34.0 62.5541 38.0 63.976398 31.0 64.155098 34.0 65.423401 32.0 67.778603 32.0 67.823402 41.0 70.027603 37.0 71.013199 63.0 71.958603 44.0 74.420097 36.0 85.028999 41.0 89.024101 99.0 91.913696 71.0 92.827003 40.0 97.045197 40.0 101.023903 60.0 112.985603 377.0 113.024399 53.0 123.008698 45.0 125.0243 110.0 133.411407 42.0 135.871994 38.0 139.004196 38.0 147.886993 44.0 159.103195 61.0 164.048294 250.0 169.014206 177.0 179.071503 115.0 180.973099 72.0 182.894608 41.0 190.622299 42.0 207.102005 44.0 208.037598 411.0 209.040604 71.0 217.967499 43.0 223.061096 999.0 224.064896 116.0 227.704102 39.0 233.045807 41.0 233.866501 47.0 262.25119 41.0 277.870514 47.0 297.292389 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349464 PEPMASS=402.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 173.1065 Da; putative annotation: N/A; putative formula: C9H11N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep2_5uL:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349464 SCANS=27925 53.821098 63.0 59.012699 106.0 71.012703 126.0 73.028198 77.0 78.917702 406.0 78.957802 466.0 80.915703 241.0 80.963997 211.0 87.007797 146.0 89.0233 120.0 91.8134 165.0 96.959 999.0 96.968498 104.0 100.039299 206.0 101.023399 216.0 110.023598 82.0 110.9748 210.0 112.039398 166.0 113.023697 101.0 119.034103 128.0 126.055901 94.0 127.039001 171.0 163.088196 78.0 190.934998 75.0 202.072098 124.0 208.387299 71.0 211.002106 71.0 260.874207 209.0 262.094513 439.0 264.433105 82.0 317.055511 226.0 402.115997 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349465 PEPMASS=647.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 306.0951 Da; putative annotation: N/A; putative formula: C12H18O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349465 SCANS=27926 59.013199 25.0 71.013397 109.0 72.992599 14.0 85.029297 63.0 87.008598 16.0 89.0243 84.0 95.013802 30.0 99.0084 15.0 101.024498 72.0 113.024498 163.0 119.034897 35.0 125.024498 12.0 143.035004 17.0 161.045502 43.0 179.056198 18.0 323.098297 50.0 485.150696 27.0 647.204285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349466 PEPMASS=813.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 634.2262 Da; putative annotation: N/A; putative formula: C31H38O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349466 SCANS=27927 57.0825 18.0 58.005501 46.0 59.013199 233.0 69.033997 98.0 71.013397 741.0 72.992599 65.0 73.028999 104.0 81.034302 30.0 83.013496 61.0 85.029198 79.0 87.008598 27.0 89.0187 40.0 89.0242 628.0 95.013802 39.0 97.029297 118.0 99.009003 130.0 101.024399 129.0 107.483498 22.0 113.024696 33.0 115.039902 79.0 118.265297 30.0 122.037003 32.0 123.534599 24.0 125.0243 430.0 131.035004 89.0 136.016403 353.0 141.017105 44.0 149.045303 166.0 151.0401 284.0 153.692795 25.0 177.056595 25.0 191.055695 92.0 233.066803 274.0 257.680298 26.0 293.087708 999.0 319.945587 24.0 357.13501 55.0 558.993774 31.0 651.23053 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349467 PEPMASS=259.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Leu (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349467 SCANS=27928 52.9217 12.0 57.033298 32.0 58.0284 39.0 59.012501 53.0 70.982498 18.0 71.048897 26.0 73.028099 34.0 73.039398 88.0 73.698601 10.0 78.957802 15.0 82.028603 12.0 83.048698 13.0 85.0644 13.0 85.737801 11.0 86.397903 12.0 87.007599 14.0 95.048897 11.0 97.064697 11.0 98.023499 89.0 101.022903 72.0 109.064697 12.0 123.080299 22.0 127.9599 12.0 130.085907 773.0 141.101501 14.0 143.117599 789.0 148.123199 11.0 155.117798 63.0 179.106506 15.0 185.080795 19.0 185.128494 77.0 187.1073 17.0 197.117493 40.0 215.127701 41.0 217.118103 13.0 229.118805 999.0 241.118103 34.0 241.141205 13.0 259.120789 253.0 259.155914 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349468 PEPMASS=340.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 161.8895 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098407_n:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349468 SCANS=27929 55.347301 18.0 59.012299 156.0 60.723701 16.0 71.012299 175.0 73.027802 38.0 89.023003 208.0 92.926498 45.0 101.023003 177.0 104.952003 23.0 113.023102 67.0 114.773697 21.0 119.0336 60.0 130.982407 251.0 138.919296 30.0 140.916595 49.0 142.914001 36.0 143.033997 30.0 154.896606 38.0 156.893799 47.0 158.8909 25.0 158.977295 999.0 161.044495 43.0 163.599701 23.0 179.054901 97.0 186.927002 21.0 214.861603 60.0 221.066498 25.0 272.959106 246.0 341.109192 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349469 PEPMASS=575.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 48.0109 Da; putative annotation: N/A; putative formula: C3N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run181:scan:2232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349469 SCANS=27930 83.050201 40.0 84.053497 10.0 109.029503 24.0 111.045197 67.0 112.0485 20.0 121.029503 410.0 121.034599 12.0 122.032898 138.0 123.033997 30.0 123.045197 56.0 124.0485 22.0 127.0401 26.0 137.024506 97.0 138.027802 38.0 139.029099 12.0 155.035004 100.0 156.038406 40.0 157.039597 19.0 157.050705 13.0 389.124298 11.0 405.119202 20.0 406.122711 32.0 407.124908 72.0 423.120392 13.0 527.156006 58.0 528.159485 52.0 529.161194 999.0 543.150879 17.0 575.167786 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349470 PEPMASS=348.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 119.0293 Da; putative annotation: N/A; putative formula: C7H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC6-0803-NEG:scan:3750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349470 SCANS=27931 78.958702 405.0 92.025497 22.0 93.028297 11.0 96.968903 238.0 135.031494 129.0 136.0327 185.0 138.980896 31.0 150.981003 44.0 151.981094 42.0 192.995499 19.0 211.001099 72.0 212.003006 59.0 348.039886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349471 PEPMASS=348.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 119.0723 Da; putative annotation: N/A; putative formula: C2H10N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD5-0803-NEG:scan:3777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349471 SCANS=27932 78.960602 392.0 92.026001 17.0 93.030701 14.0 96.971001 233.0 135.033707 173.0 136.036102 205.0 138.981903 27.0 150.983597 52.0 151.984695 33.0 193.999893 17.0 211.007507 76.0 212.009598 64.0 348.051086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349472 PEPMASS=221.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 72.0203 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-1-E146_IR002_266:scan:3509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349472 SCANS=27933 52.538898 14.0 53.472401 12.0 59.0121 999.0 66.252998 14.0 70.486099 19.0 71.012001 23.0 73.027802 72.0 73.901299 14.0 85.028 25.0 117.250702 18.0 120.734299 18.0 131.033798 87.0 131.546402 18.0 161.044403 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349473 PEPMASS=529.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.2753 Da; putative annotation: N/A; putative formula: C25H38O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:13228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349473 SCANS=27934 51.959499 72.0 52.416401 71.0 55.9818 66.0 59.013199 258.0 59.2677 72.0 59.623699 74.0 67.106697 72.0 69.033997 97.0 69.253098 76.0 71.013298 196.0 72.992599 161.0 73.486 86.0 74.348701 95.0 75.008301 357.0 77.819199 83.0 85.029099 403.0 87.008499 151.0 89.0242 113.0 90.366203 86.0 91.914101 182.0 95.013702 199.0 95.4105 104.0 99.008598 170.0 103.003899 108.0 103.9767 88.0 113.024498 752.0 145.941696 147.0 146.677094 86.0 155.438797 84.0 167.2789 85.0 167.734406 87.0 170.622498 88.0 175.024307 107.0 184.5578 90.0 185.221497 93.0 189.931503 123.0 190.928299 110.0 198.978195 95.0 205.071793 103.0 279.232788 999.0 280.236115 227.0 287.089203 90.0 483.310486 167.0 514.366089 103.0 529.303772 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349474 PEPMASS=442.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 101.8663 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349474 SCANS=27935 71.012604 62.0 72.991997 38.0 75.007599 28.0 78.957901 27.0 87.007599 21.0 88.039299 69.0 89.0233 199.0 96.959 78.0 96.968498 133.0 98.954803 134.0 98.962898 17.0 98.972702 38.0 99.007599 20.0 100.002899 17.0 100.987099 12.0 101.023399 74.0 102.0187 32.0 103.002602 999.0 103.038902 23.0 113.023399 51.0 119.033997 97.0 131.034103 15.0 143.033997 22.0 149.044907 13.0 161.0448 37.0 179.055496 93.0 341.109314 62.0 355.124695 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349475 PEPMASS=559.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 305.0608 Da; putative annotation: N/A; putative formula: C8H11N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B1_Hilic_neg:scan:6983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349475 SCANS=27936 78.960297 15.0 79.9562 56.0 81.9524 49.0 156.943207 17.0 156.954605 12.0 166.053406 999.0 167.056595 190.0 168.050201 743.0 169.050797 51.0 170.043503 13.0 170.054794 24.0 190.087799 23.0 199.166397 14.0 216.905502 39.0 236.039398 10.0 236.050095 15.0 254.055496 87.0 271.216003 16.0 272.059998 505.0 295.13559 17.0 306.993286 23.0 356.837585 31.0 486.840912 29.0 559.349182 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349476 PEPMASS=465.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid (delta mass: 298.1626 Da; putative annotation: N/A; putative formula: C17H22N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349476 SCANS=27937 71.012299 15.0 85.028099 16.0 95.012398 10.0 108.020302 124.0 109.028099 65.0 123.007103 15.0 123.043999 16.0 152.010406 361.0 153.018204 156.0 167.033905 69.0 297.06131 35.0 311.078186 22.0 315.07251 25.0 421.115601 22.0 433.078491 18.0 465.103912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349477 PEPMASS=1233.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1070.5288 Da; putative annotation: N/A; putative formula: C79H66N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349477 SCANS=27938 55.0173 70.0 57.0331 89.0 57.638199 43.0 59.012402 941.0 60.589199 49.0 63.767502 62.0 65.5961 59.0 68.997002 61.0 71.012398 999.0 72.991501 84.0 73.028 316.0 75.007301 457.0 83.012299 156.0 85.028099 757.0 87.0075 120.0 87.043198 61.0 89.023003 500.0 95.012299 223.0 97.027397 85.0 99.007301 831.0 101.023102 892.0 103.038696 57.0 111.227501 60.0 113.023003 720.0 115.038803 136.0 119.033501 147.0 131.033493 196.0 143.0336 183.0 145.049103 89.0 157.013596 110.0 173.098602 65.0 203.897903 56.0 204.509598 62.0 205.071793 87.0 295.5867 60.0 351.128204 100.0 388.69989 71.0 393.839386 70.0 542.343506 75.0 734.056274 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349478 PEPMASS=1139.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 960.2875 Da; putative annotation: N/A; putative formula: C70H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_9:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349478 SCANS=27939 52.6703 92.0 54.854801 83.0 59.012299 560.0 68.996696 186.0 69.032997 242.0 71.012398 413.0 73.744698 98.0 80.277802 88.0 89.022903 784.0 95.0485 187.0 99.007004 125.0 101.022797 999.0 113.023003 306.0 119.033699 318.0 119.049301 148.0 121.028397 502.0 137.059906 256.0 143.033401 186.0 153.018494 110.0 179.055298 185.0 191.033401 162.0 219.063995 323.0 223.060303 880.0 263.052887 166.0 280.651215 130.0 321.095306 815.0 329.435791 118.0 421.153107 145.0 435.129089 140.0 620.676514 110.0 710.221619 129.0 863.845886 139.0 950.196106 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349479 PEPMASS=499.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 320.032 Da; putative annotation: N/A; putative formula: C13H13N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:10690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349479 SCANS=27940 51.769199 76.0 52.190201 95.0 55.448502 83.0 59.013199 449.0 60.1539 75.0 63.859299 76.0 66.902702 89.0 71.013199 252.0 83.049599 108.0 84.4739 74.0 89.024002 672.0 91.911797 100.0 91.914597 104.0 97.747902 94.0 101.024101 250.0 104.496696 94.0 111.045097 113.0 112.074997 76.0 113.0243 292.0 119.034698 272.0 125.0243 310.0 133.080307 108.0 135.303802 111.0 137.024506 122.0 147.045105 162.0 151.003799 226.0 152.083801 124.0 161.045105 106.0 165.019608 189.0 166.085907 105.0 166.956207 91.0 169.014099 944.0 170.016907 113.0 179.056 107.0 187.097595 465.0 229.050598 120.0 259.023987 94.0 262.86911 117.0 299.991211 193.0 315.051086 999.0 316.055115 400.0 321.192291 162.0 333.062805 107.0 436.705292 107.0 471.300598 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349480 PEPMASS=403.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 224.4939 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000795:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349480 SCANS=27941 59.012501 590.0 61.987 57.0 65.801903 18.0 65.803703 48.0 71.012398 70.0 87.0075 13.0 89.022903 185.0 90.026299 30.0 91.027199 45.0 96.920502 17.0 101.023003 58.0 113.022797 48.0 115.027603 21.0 119.0336 83.0 120.037003 16.0 121.028 235.0 121.037804 30.0 123.0439 167.0 141.016098 18.0 143.034195 36.0 161.044907 44.0 162.047897 16.0 163.048492 28.0 179.055801 196.0 180.058594 71.0 181.059692 124.0 245.189896 31.0 259.098511 15.0 267.232513 28.0 279.232391 180.0 281.232391 19.0 281.247986 117.0 283.265289 12.0 299.200897 83.0 321.210999 46.0 341.108612 111.0 342.111389 110.0 343.113007 999.0 344.116211 53.0 359.260101 63.0 403.195709 25.0 403.247589 133.0 403.287903 14.0 403.32251 20.0 403.357086 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349481 PEPMASS=1173.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 994.3468 Da; putative annotation: N/A; putative formula: C46H66N2O14P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349481 SCANS=27942 53.244999 17.0 58.250599 18.0 59.012501 278.0 64.996201 20.0 69.9254 17.0 71.012497 248.0 72.818497 17.0 74.874603 20.0 84.020599 23.0 85.028198 34.0 87.007599 39.0 89.023102 321.0 89.141098 20.0 91.870003 22.0 97.027702 22.0 101.023102 218.0 101.329903 28.0 104.396599 21.0 105.7136 18.0 108.020897 20.0 109.028198 237.0 112.984497 251.0 113.023201 125.0 119.033798 164.0 121.028503 59.0 125.023399 81.0 131.033798 54.0 133.3983 20.0 143.034103 47.0 161.045593 96.0 161.056702 19.0 165.018997 20.0 179.055603 82.0 180.971893 25.0 198.748505 18.0 219.067398 26.0 221.066498 101.0 248.960403 39.0 269.119293 35.0 315.124115 23.0 317.139709 999.0 318.142487 22.0 323.098114 42.0 369.098297 294.0 370.101715 23.0 380.664398 20.0 440.672485 21.0 509.806702 24.0 621.088928 25.0 759.692383 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349482 PEPMASS=550.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 209.2028 Da; putative annotation: N/A; putative formula: C11H23N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_E_Lip_Neg:scan:982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349482 SCANS=27943 73.028999 153.0 77.302101 64.0 77.869003 66.0 89.023697 196.0 96.959396 103.0 97.029099 147.0 101.023804 250.0 102.004097 83.0 113.023903 93.0 118.050003 68.0 120.471497 64.0 123.877296 73.0 135.776901 65.0 136.884903 80.0 146.489304 78.0 148.768494 81.0 161.044693 718.0 162.047897 252.0 173.407394 856.0 179.055298 277.0 180.058395 100.0 221.065308 238.0 222.069 161.0 233.642502 65.0 240.133408 78.0 264.07901 82.0 265.146515 999.0 279.162506 152.0 293.175598 149.0 341.107208 94.0 342.111511 150.0 383.118103 95.0 384.12149 394.0 426.130798 272.0 474.235413 112.0 504.244293 109.0 550.265991 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349483 PEPMASS=423.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 64.0289 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run652:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349483 SCANS=27944 53.876499 129.0 56.724098 102.0 56.953602 114.0 71.063103 120.0 73.842796 133.0 77.727798 115.0 80.9646 134.0 81.033699 110.0 81.4944 108.0 83.049797 999.0 89.641403 118.0 107.000603 129.0 109.029503 239.0 110.542503 114.0 121.029198 416.0 123.045097 712.0 137.024399 207.0 155.034698 254.0 172.518997 118.0 179.567093 138.0 202.822205 131.0 340.644409 132.0 379.904602 126.0 391.947815 125.0 423.178802 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349484 PEPMASS=937.612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 758.5557 Da; putative annotation: N/A; putative formula: C43H74N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F4_Cucumber:scan:4170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349484 SCANS=27945 59.013302 219.0 71.0131 179.0 73.029297 47.0 83.013702 39.0 85.0289 60.0 87.008301 44.0 89.0243 197.0 95.013496 25.0 97.029602 18.0 99.008499 25.0 101.024498 199.0 111.044998 33.0 113.024696 167.0 119.035004 100.0 125.024399 81.0 133.050201 20.0 139.040207 19.0 143.035294 75.0 161.046799 57.0 179.055695 38.0 235.080704 52.0 241.219604 999.0 247.081497 30.0 253.093597 46.0 255.235001 68.0 269.250488 818.0 379.121307 53.0 397.132111 228.0 415.146088 60.0 621.355225 53.0 639.348572 14.0 667.386414 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349485 PEPMASS=519.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 176.197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg29:scan:8283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349485 SCANS=27946 187.858902 95.0 209.327393 126.0 227.945404 126.0 245.082108 131.0 249.106003 141.0 265.126099 151.0 267.125488 126.0 280.143097 105.0 296.978485 120.0 297.12851 241.0 312.147095 110.0 315.15979 201.0 325.152313 186.0 339.171997 126.0 341.250092 166.0 352.179993 115.0 366.170593 136.0 373.122986 85.0 381.195587 251.0 383.277496 166.0 387.08139 176.0 397.19809 95.0 403.764801 85.0 404.240204 131.0 407.364105 90.0 431.293701 156.0 433.213287 241.0 433.562592 90.0 445.096191 291.0 452.235291 115.0 460.841888 166.0 461.047302 146.0 465.265015 166.0 471.392914 105.0 473.363892 999.0 473.785187 90.0 474.18869 126.0 474.3703 281.0 475.366089 95.0 477.42691 95.0 479.419189 211.0 484.312988 166.0 484.359985 110.0 487.303589 136.0 515.190613 151.0 515.278687 156.0 517.31427 126.0 517.340698 266.0 519.097229 105.0 519.432495 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349486 PEPMASS=203.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 59.0596 Da; putative annotation: N/A; putative formula: H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:3845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349486 SCANS=27947 51.275002 61.0 57.033401 64.0 59.012501 72.0 71.018303 95.0 72.405899 60.0 72.991898 120.0 85.028 114.0 86.998398 60.0 100.348396 67.0 103.039001 140.0 116.049103 853.0 129.971802 73.0 141.044098 128.0 141.089798 81.0 143.978302 163.0 159.042496 98.0 159.055099 999.0 175.183807 63.0 203.046005 336.0 203.071701 121.0 203.091003 186.0 203.1091 149.0 203.128006 192.0 203.144302 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349487 PEPMASS=545.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 174.1971 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:12566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349487 SCANS=27948 57.0336 70.0 59.012901 209.0 59.069199 74.0 62.110699 65.0 66.621597 66.0 68.997498 75.0 69.033798 85.0 71.0131 451.0 75.008102 232.0 76.138 72.0 79.165901 70.0 82.283401 77.0 83.013199 101.0 85.028999 386.0 87.008202 132.0 88.444603 76.0 89.024002 79.0 95.013397 183.0 99.0084 509.0 103.003304 96.0 109.853203 74.0 111.008499 194.0 112.985397 144.0 113.0243 999.0 114.027496 86.0 131.034897 241.0 133.749802 78.0 169.013596 104.0 171.102707 322.0 171.330399 75.0 172.105606 98.0 173.198807 76.0 175.024399 84.0 191.821304 82.0 195.138596 153.0 223.082703 99.0 228.0504 100.0 249.061203 609.0 250.063904 108.0 267.072601 185.0 277.21701 403.0 295.2276 948.0 296.231415 252.0 335.767609 87.0 341.008087 93.0 415.195312 82.0 545.295715 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349488 PEPMASS=333.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 77.115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048172blank_2Philic_P3c5_01_14237:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349488 SCANS=27949 61.989399 32.0 73.028503 33.0 80.916298 63.0 93.034798 69.0 119.017403 75.0 126.0196 25.0 129.084702 25.0 136.938004 31.0 143.447998 28.0 154.949005 42.0 155.048004 28.0 155.635406 26.0 155.947296 73.0 156.946793 31.0 158.041 30.0 172.955795 27.0 176.8918 25.0 183.046204 104.0 210.032104 24.0 211.040497 144.0 212.0495 102.0 213.056595 220.0 213.102402 42.0 214.059296 25.0 214.910995 33.0 220.942398 50.0 222.054901 24.0 231.082504 27.0 231.100906 32.0 237.937195 51.0 238.949097 32.0 246.094406 34.0 258.965088 27.0 270.119995 38.0 289.087799 999.0 289.142212 24.0 290.092102 150.0 290.133911 28.0 291.093811 46.0 297.835205 26.0 312.9841 46.0 313.983002 28.0 315.087402 30.0 318.108002 27.0 330.998108 356.0 331.068695 35.0 331.997314 59.0 332.850586 38.0 332.996094 43.0 333.078491 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349489 PEPMASS=178.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 8.9495 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090062:25-01-21_24_nitro_phenol_1ppm:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349489 SCANS=27950 53.265701 89.0 55.423801 69.0 57.457001 76.0 59.758301 79.0 62.0741 81.0 73.158699 79.0 73.503197 97.0 90.387398 86.0 90.997704 456.0 92.4645 121.0 103.416298 83.0 122.959 171.0 129.513901 101.0 134.987793 999.0 148.985504 98.0 150.953903 325.0 156.945099 126.0 170.027695 95.0 178.977798 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349490 PEPMASS=229.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 59.079 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_27:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349490 SCANS=27951 57.033401 15.0 59.0131 14.0 72.1717 15.0 79.956802 19.0 80.963997 42.0 82.053902 16.0 87.424301 15.0 92.994499 169.0 96.9589 130.0 110.0597 24.0 111.889297 16.0 125.095497 36.0 130.991806 21.0 141.127396 33.0 142.050095 44.0 142.991394 108.0 144.029007 61.0 161.001297 21.0 167.107498 23.0 168.032593 999.0 168.048996 35.0 168.988998 18.0 169.035904 187.0 170.027206 172.0 176.088898 17.0 180.989395 46.0 181.006104 22.0 185.117294 832.0 185.132095 20.0 186.075394 18.0 186.120804 72.0 188.996201 53.0 208.983398 111.0 209.002701 53.0 220.611694 20.0 228.988693 227.0 229.010406 48.0 229.106903 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349491 PEPMASS=217.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 46.0413 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349491 SCANS=27952 70.353699 27.0 71.012398 61.0 72.991798 40.0 73.469704 21.0 78.917397 33.0 79.017502 91.0 80.915398 59.0 81.033096 362.0 83.012299 30.0 85.027901 27.0 90.7631 25.0 97.027901 43.0 99.043701 63.0 108.020401 46.0 109.028 999.0 111.007401 53.0 111.043503 54.0 115.038803 43.0 123.007301 32.0 125.023003 71.0 127.002098 26.0 127.038902 136.0 138.828705 24.0 141.018204 56.0 153.018494 57.0 155.033493 105.0 161.104996 29.0 180.432007 27.0 185.044693 67.0 188.744202 32.0 199.024506 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349492 PEPMASS=841.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.4265 Da; putative annotation: N/A; putative formula: C36H62N4O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:13376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349492 SCANS=27953 51.547901 17.0 58.876202 16.0 59.0131 127.0 59.833698 20.0 60.5835 19.0 63.2173 18.0 63.556099 26.0 65.295197 19.0 71.013199 127.0 73.0289 34.0 79.192101 20.0 87.008301 66.0 87.249199 25.0 88.378304 22.0 89.023903 195.0 97.029099 27.0 101.024002 156.0 113.0243 116.0 119.034798 71.0 125.0242 76.0 130.944504 34.0 135.515396 24.0 143.035004 48.0 149.926804 23.0 158.455994 22.0 159.095703 38.0 159.096802 19.0 159.102493 999.0 160.106094 74.0 161.045303 63.0 162.970001 22.0 173.303802 22.0 178.895294 20.0 179.056595 33.0 181.885895 23.0 219.726898 23.0 235.082306 78.0 251.202393 25.0 255.232895 732.0 256.236115 102.0 345.344299 26.0 379.126099 29.0 397.135193 154.0 406.457489 22.0 673.087097 26.0 689.934875 26.0 766.604004 27.0 777.515625 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349493 PEPMASS=426.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 85.8778 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349493 SCANS=27954 71.012604 114.0 72.991898 19.0 78.957802 26.0 83.012703 21.0 85.028397 20.0 86.006104 23.0 87.007599 999.0 89.0233 242.0 101.0233 145.0 103.002701 27.0 103.919098 17.0 111.007797 75.0 113.0233 94.0 115.002701 20.0 119.033997 110.0 129.018097 21.0 131.033997 22.0 133.013306 76.0 134.046707 15.0 143.033798 45.0 145.013199 25.0 149.044907 72.0 158.924606 19.0 161.044601 47.0 179.055603 106.0 188.971405 47.0 189.025101 80.0 190.027802 21.0 191.020004 64.0 195.050797 25.0 217.016098 46.0 228.983597 27.0 254.972595 20.0 257.014496 19.0 260.993408 21.0 303.057404 10.0 341.109497 101.0 342.114014 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349494 PEPMASS=687.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 45.9994 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_BE3_01_3269:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349494 SCANS=27955 191.081894 19.0 234.981796 20.0 246.075897 26.0 262.062012 54.0 288.082001 11.0 289.292603 23.0 290.057495 999.0 291.06781 508.0 305.0849 15.0 315.070099 62.0 317.085114 17.0 335.052399 16.0 345.077789 17.0 347.094604 18.0 357.06781 12.0 359.065094 14.0 419.131897 23.0 493.167999 13.0 597.197571 911.0 598.205383 15.0 641.196289 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349495 PEPMASS=505.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 329.9752 Da; putative annotation: N/A; putative formula: C7H11N2O7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:3364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349495 SCANS=27956 57.033298 88.0 59.012501 421.0 61.987 58.0 71.012497 286.0 72.991699 200.0 73.028099 51.0 75.007401 271.0 79.956001 108.0 85.028099 689.0 87.007301 159.0 89.022903 136.0 93.033302 88.0 95.012398 203.0 96.9589 100.0 99.007301 299.0 103.002403 109.0 113.023102 999.0 115.002403 81.0 117.017998 146.0 118.964699 62.0 125.023003 122.0 128.034195 75.0 129.018097 77.0 133.013397 57.0 137.023102 118.0 144.044205 473.0 146.960007 68.0 151.039001 93.0 162.055099 60.0 165.018494 71.0 167.033997 109.0 168.980804 52.0 174.9552 154.0 175.023895 186.0 179.033493 76.0 182.027802 292.0 188.0345 116.0 196.975906 54.0 209.067001 210.0 238.994797 65.0 242.0121 50.0 248.165405 781.0 249.168701 129.0 264.994812 50.0 265.99881 69.0 305.066315 86.0 424.197815 381.0 425.200714 95.0 481.099396 49.0 488.168701 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349496 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349496 SCANS=27957 59.012199 999.0 71.012199 169.0 73.027901 163.0 83.012299 23.0 85.027702 19.0 87.007599 13.0 89.022598 29.0 95.012398 27.0 101.022598 122.0 112.164101 11.0 113.022903 97.0 142.401505 13.0 193.306595 13.0 196.217697 12.0 205.123505 17.0 264.775513 13.0 309.561798 15.0 358.809998 13.0 367.178406 18.0 375.481415 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349497 PEPMASS=597.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 418.0995 Da; putative annotation: N/A; putative formula: C16H18N8O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-02:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349497 SCANS=27958 72.990898 13.0 72.992699 120.0 73.040199 13.0 88.0401 68.0 100.083603 12.0 109.029602 72.0 123.045303 29.0 128.0354 25.0 130.087402 33.0 134.037201 15.0 135.045303 999.0 136.048492 94.0 145.066101 12.0 150.092606 12.0 151.040497 11.0 151.087799 36.0 157.066193 17.0 166.087097 14.0 168.114105 15.0 169.098297 19.0 179.035004 180.0 180.038193 23.0 182.487701 12.0 186.124603 46.0 197.045593 249.0 198.048798 29.0 201.124695 18.0 208.470993 11.0 229.4104 12.0 248.092194 14.0 249.092407 17.0 267.102509 92.0 268.105804 33.0 269.081512 13.0 285.113403 17.0 293.082306 21.0 301.166687 31.0 311.092712 64.0 312.0961 13.0 329.103607 48.0 338.221588 16.0 356.230591 18.0 378.748199 12.0 406.166992 11.0 406.974396 13.0 415.622192 13.0 493.265411 13.0 539.71698 12.0 553.216492 15.0 553.267273 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349498 PEPMASS=421.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 223.085 Da; putative annotation: N/A; putative formula: C12H17NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:49:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349498 SCANS=27959 79.486801 17.0 81.035004 74.0 82.030403 283.0 82.954498 15.0 84.046204 21.0 85.0299 19.0 88.762398 14.0 92.051201 37.0 92.442299 16.0 93.6745 15.0 94.030602 132.0 94.737099 15.0 104.044701 15.0 107.0392 19.0 108.0467 808.0 110.0625 27.0 112.041603 183.0 120.549103 14.0 124.0411 69.0 126.056702 21.0 136.040497 999.0 155.317505 17.0 178.085403 398.0 182.067001 18.0 198.039398 155.0 199.219299 21.0 220.022003 21.0 220.116898 18.0 221.024399 17.0 222.076996 78.0 275.279114 16.0 366.396698 19.0 397.021912 18.0 420.838409 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349499 PEPMASS=761.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 420.0802 Da; putative annotation: N/A; putative formula: C18H16N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349499 SCANS=27960 57.1362 52.0 58.115101 62.0 59.012402 221.0 60.249199 54.0 60.546398 69.0 69.460297 59.0 71.012398 223.0 71.201797 60.0 73.140999 57.0 79.114098 58.0 81.351601 67.0 86.7444 69.0 89.023102 199.0 89.862701 58.0 90.484802 72.0 101.0233 292.0 101.936401 65.0 113.0233 182.0 131.491394 67.0 140.925903 77.0 161.044907 96.0 201.053604 80.0 219.066299 104.0 221.0672 71.0 323.099701 102.0 369.097992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349500 PEPMASS=700.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 521.3296 Da; putative annotation: N/A; putative formula: C29H51N3O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:3486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349500 SCANS=27961 53.622601 24.0 59.011002 62.0 59.013699 345.0 61.988201 44.0 65.340103 29.0 71.014 342.0 73.077003 26.0 76.639503 30.0 83.014198 52.0 85.0298 59.0 87.008797 83.0 89.024597 430.0 90.028 47.0 93.506203 26.0 97.029602 103.0 99.009003 31.0 101.024498 509.0 102.028198 58.0 113.024498 165.0 114.027702 52.0 116.928299 34.0 119.035004 212.0 125.016701 28.0 125.0243 143.0 126.905296 38.0 143.034897 93.0 161.046097 107.0 179.056107 74.0 188.839493 26.0 235.082703 205.0 236.087204 69.0 255.233093 871.0 256.236603 890.0 263.079102 37.0 287.077789 44.0 396.703186 31.0 397.135193 999.0 398.138702 820.0 415.146088 296.0 416.150299 246.0 421.931885 28.0 654.376099 71.0 664.968384 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349501 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 45.0101 Da; putative annotation: N/A; putative formula: CH4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060082:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349501 SCANS=27962 131.482697 14.0 131.493805 15.0 131.497498 13.0 131.503799 16.0 131.509796 14.0 131.515793 16.0 164.047607 214.0 178.050903 60.0 179.071106 383.0 180.066406 54.0 180.074493 23.0 208.037399 999.0 208.047699 24.0 209.040802 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349502 PEPMASS=306.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 88.0173 Da; putative annotation: N/A; putative formula: C4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_3:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349502 SCANS=27963 54.292801 70.0 79.364197 65.0 108.073898 60.0 131.012299 261.0 143.044601 62.0 158.831696 62.0 173.026993 157.0 174.024002 999.0 175.019196 860.0 218.031006 110.0 244.025696 137.0 245.022995 85.0 262.038605 161.0 287.039612 200.0 288.033112 633.0 289.033295 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349503 PEPMASS=545.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 354.0866 Da; putative annotation: N/A; putative formula: C19H10N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349503 SCANS=27964 54.2845 10.0 59.013302 54.0 70.547699 11.0 71.013397 36.0 89.0242 72.0 100.217201 10.0 101.0243 41.0 113.024597 23.0 119.034798 42.0 119.050102 20.0 121.0662 59.0 137.061401 29.0 139.003998 12.0 147.045197 186.0 165.055206 19.0 191.035095 570.0 208.199493 12.0 279.229004 13.0 333.391388 14.0 345.119293 39.0 353.088898 15.0 371.098694 79.0 389.109314 23.0 421.121613 13.0 509.166412 999.0 545.1427 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349504 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 10.0052 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349504 SCANS=27965 59.013199 33.0 81.034203 25.0 89.039398 92.0 93.034401 26.0 95.050201 13.0 105.0345 158.0 121.029503 30.0 133.029404 323.0 139.039993 11.0 149.0242 53.0 177.019196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349505 PEPMASS=636.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 457.1135 Da; putative annotation: N/A; putative formula: C22H15N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349505 SCANS=27966 50.790901 11.0 59.013199 98.0 71.013298 109.0 72.992401 15.0 77.432999 12.0 89.0242 256.0 101.024399 98.0 113.024597 82.0 119.035004 139.0 123.045197 22.0 129.567398 15.0 131.035202 20.0 134.024796 85.0 138.719803 12.0 143.034698 24.0 152.035202 126.0 161.0457 34.0 179.056 105.0 290.686005 13.0 295.659607 14.0 329.182312 13.0 332.098511 113.0 369.085693 14.0 402.120209 28.0 420.1297 47.0 433.715393 14.0 600.197083 38.0 636.1698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349506 PEPMASS=228.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Acetylamino)hexanoic acid (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349506 SCANS=27967 58.029301 193.0 59.013302 25.0 82.065697 103.0 83.049896 10.0 96.045197 17.0 100.076698 21.0 112.076202 42.0 120.960098 10.0 128.096893 16.0 128.107605 462.0 130.086807 999.0 140.107803 50.0 156.138397 16.0 172.097595 50.0 184.097702 60.0 228.123993 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349507 PEPMASS=226.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 116.0477 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolLyoph:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349507 SCANS=27968 51.056 17.0 53.916801 18.0 59.013401 48.0 67.795799 22.0 70.801399 19.0 71.013603 73.0 72.017197 24.0 79.073799 20.0 110.024803 53.0 112.040298 33.0 113.043701 27.0 113.072098 39.0 114.075798 28.0 125.624603 27.0 126.019302 38.0 138.0914 21.0 142.869293 27.0 153.066895 27.0 166.070694 151.0 168.050293 28.0 181.098495 39.0 182.082199 655.0 182.101303 470.0 195.8797 25.0 208.061096 46.0 208.080505 56.0 208.108994 38.0 215.5616 27.0 217.379105 26.0 218.2267 28.0 221.042999 27.0 226.071793 580.0 226.091705 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349508 PEPMASS=180.813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 31.7673 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT3_NEG:scan:4002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349508 SCANS=27969 55.018501 23.0 57.0341 16.0 59.013401 350.0 71.013603 435.0 73.029198 51.0 80.916603 22.0 83.013702 61.0 85.029404 106.0 87.008598 20.0 89.024399 787.0 97.029701 13.0 101.024399 999.0 112.985497 31.0 113.024498 76.0 119.035004 229.0 131.035095 54.0 149.045502 51.0 161.045502 17.0 163.061203 175.0 179.056107 13.0 180.812897 227.0 181.071594 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349509 PEPMASS=682.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 341.1347 Da; putative annotation: N/A; putative formula: C14H15N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349509 SCANS=27970 73.026001 43.0 83.012497 37.0 85.025902 37.0 87.003098 43.0 88.0075 43.0 89.023003 85.0 97.030701 85.0 101.024696 128.0 102.484901 37.0 102.997704 37.0 103.866699 37.0 107.029999 37.0 113.017303 43.0 115.035797 37.0 119.031097 85.0 129.0177 37.0 131.035202 43.0 141.022293 37.0 143.030396 213.0 143.882095 37.0 151.184204 37.0 159.026505 43.0 160.029404 85.0 160.552505 43.0 161.042603 999.0 162.051804 128.0 163.473602 37.0 178.055801 43.0 179.056702 322.0 180.058594 170.0 263.069885 85.0 264.089813 37.0 277.059998 37.0 280.043488 37.0 281.095795 43.0 282.095703 37.0 291.07431 37.0 293.091797 37.0 295.077698 37.0 304.087402 37.0 309.0802 43.0 310.081604 43.0 311.109497 37.0 339.093201 43.0 339.201904 37.0 340.129211 43.0 341.114807 85.0 342.114899 85.0 369.115814 37.0 388.139008 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349510 PEPMASS=690.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 349.1122 Da; putative annotation: N/A; putative formula: C12H19N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349510 SCANS=27971 44.997601 22.0 59.0144 44.0 71.013199 88.0 73.026398 88.0 74.027802 22.0 81.031197 22.0 89.026001 44.0 91.027496 22.0 97.031097 44.0 98.033096 22.0 101.023598 110.0 101.384201 19.0 102.027603 22.0 102.985199 19.0 113.022202 19.0 115.0392 44.0 119.034599 44.0 121.036201 22.0 127.019302 22.0 131.035599 22.0 143.037506 150.0 144.047806 22.0 145.037903 44.0 149.046005 22.0 161.0448 999.0 162.046906 199.0 163.050293 155.0 163.220795 19.0 178.514099 22.0 179.055298 309.0 180.062805 88.0 181.063599 110.0 223.073196 22.0 263.081787 88.0 264.083405 44.0 265.080109 66.0 281.091492 44.0 338.7211 19.0 339.235992 19.0 341.112701 110.0 342.123108 44.0 343.111603 88.0 348.114899 44.0 354.047607 19.0 366.11441 19.0 390.021698 19.0 408.120392 19.0 630.207275 44.0 688.074829 22.0 690.22937 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349511 PEPMASS=491.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_57LM_BESC-833-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run21:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349511 SCANS=27972 71.013802 45.0 89.024399 163.0 101.024399 73.0 113.024498 62.0 119.035004 102.0 121.029602 13.0 123.045197 95.0 125.024498 19.0 131.035004 19.0 143.035004 32.0 149.045593 15.0 161.045593 55.0 179.056198 259.0 181.050705 16.0 202.078796 18.0 221.066696 13.0 285.097809 999.0 285.115387 14.0 285.12619 12.0 323.098389 194.0 447.150299 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349512 PEPMASS=583.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 404.277 Da; putative annotation: N/A; putative formula: C21H40O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349512 SCANS=27973 50.292702 61.0 51.3806 53.0 55.0182 54.0 59.013 486.0 59.705299 60.0 71.012901 352.0 71.650597 54.0 72.685402 58.0 73.028801 78.0 74.671799 69.0 79.808899 56.0 83.013496 103.0 85.0289 168.0 86.612396 66.0 89.024002 305.0 101.024101 584.0 113.024002 148.0 119.034599 77.0 141.706802 67.0 156.596893 68.0 158.948303 64.0 161.045502 155.0 196.406097 72.0 323.889404 77.0 375.274689 184.0 504.8367 69.0 537.328186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349513 PEPMASS=824.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 645.5622 Da; putative annotation: N/A; putative formula: C41H76NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349513 SCANS=27974 59.012699 151.0 71.012802 105.0 89.023399 287.0 101.023598 160.0 113.023697 87.0 119.034302 126.0 131.034805 19.0 143.0345 52.0 149.045502 19.0 161.045502 34.0 179.056 113.0 255.234207 17.0 279.23291 22.0 281.248505 44.0 283.264008 138.0 295.265106 21.0 307.264801 28.0 309.28009 45.0 311.29599 28.0 333.279388 58.0 335.296814 23.0 337.311707 23.0 361.310791 468.0 363.326996 22.0 383.351807 10.0 480.312012 42.0 644.599487 247.0 662.611511 31.0 742.576782 251.0 772.645203 42.0 774.600403 34.0 824.651794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349514 PEPMASS=598.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 292.2034 Da; putative annotation: N/A; putative formula: C18H28O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:3471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349514 SCANS=27975 51.108898 46.0 55.327 48.0 58.673199 47.0 74.023804 147.0 82.973099 48.0 86.023499 101.0 99.055397 155.0 101.070702 58.0 127.700401 60.0 128.034393 589.0 143.045303 999.0 146.045105 75.0 153.065796 73.0 160.0056 56.0 179.046097 259.0 210.087906 384.0 219.565903 209.0 222.668198 50.0 241.126694 81.0 254.0784 346.0 272.088989 512.0 291.196411 118.0 303.158691 75.0 306.078003 86.0 325.184296 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349515 PEPMASS=1446.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-16:0_ 20:4) - (2-aminoethoxy)[3-[hexadec-1-en-1-yloxy]-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]phosphinic acid (delta mass: 723.5236 Da; putative annotation: N/A; putative formula: C49H65N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002145:210716_shctrlNG-1_Neg_high:scan:6701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349515 SCANS=27976 259.239899 76.0 259.242096 88.0 259.244385 63.0 303.22229 127.0 303.225098 404.0 303.227997 726.0 303.230804 999.0 303.233612 836.0 303.236511 502.0 303.239288 194.0 303.242096 51.0 304.225311 65.0 304.228088 216.0 304.230988 405.0 304.233795 582.0 304.236694 516.0 304.239502 316.0 304.242401 132.0 305.233307 56.0 305.236115 87.0 305.239014 89.0 305.241913 58.0 418.266602 53.0 418.27121 68.0 418.275787 52.0 436.271912 88.0 436.276794 148.0 436.281708 180.0 436.286591 132.0 436.291504 74.0 437.276398 67.0 437.281311 106.0 437.286285 113.0 437.291199 76.0 722.494324 96.0 722.5047 152.0 722.515198 159.0 722.525574 105.0 722.536011 54.0 723.485718 50.0 723.496094 119.0 723.50647 194.0 723.517029 216.0 723.527405 149.0 723.537903 80.0 724.5 84.0 724.510376 133.0 724.520874 139.0 724.531372 92.0 724.54187 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349516 PEPMASS=693.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 518.068 Da; putative annotation: N/A; putative formula: C28H22O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:6087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349516 SCANS=27977 55.126099 42.0 59.012402 201.0 66.124702 60.0 85.028198 134.0 85.766403 52.0 94.614601 40.0 95.012398 57.0 99.781601 42.0 107.048698 49.0 113.022797 610.0 113.908699 45.0 118.967796 101.0 120.389198 50.0 141.015305 292.0 175.0233 130.0 201.024399 86.0 217.007401 162.0 217.442307 40.0 223.661301 73.0 279.5466 50.0 283.0802 999.0 283.112915 78.0 299.008911 58.0 306.395996 41.0 361.012085 64.0 365.083008 614.0 443.01059 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349517 PEPMASS=522.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 343.1706 Da; putative annotation: N/A; putative formula: C20H26NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349517 SCANS=27978 59.013901 999.0 60.017101 101.0 68.995796 142.0 71.013901 452.0 72.017303 80.0 73.029297 189.0 85.029602 244.0 89.024399 258.0 101.024597 382.0 102.028 61.0 103.0401 94.0 112.985901 169.0 113.024597 76.0 119.035103 140.0 125.0242 84.0 126.027397 51.0 157.961899 55.0 163.061203 151.0 164.065094 78.0 167.107803 855.0 168.111404 586.0 179.056198 115.0 180.059998 76.0 223.1185 58.0 325.114197 120.0 326.117706 210.0 344.251892 60.0 391.921387 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349518 PEPMASS=1097.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 918.5758 Da; putative annotation: N/A; putative formula: C57H78N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:5418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349518 SCANS=27979 59.014099 160.0 62.132401 18.0 71.014198 273.0 71.0186 21.0 73.029999 62.0 83.014099 99.0 85.0298 83.0 87.009102 164.0 89.024803 330.0 97.0298 58.0 99.009804 20.0 101.024902 370.0 101.032898 21.0 113.025002 322.0 119.035698 101.0 124.017601 18.0 125.025101 206.0 131.035904 56.0 133.051605 27.0 139.041504 17.0 143.035507 135.0 149.046707 19.0 161.046005 151.0 167.035095 23.0 179.056702 167.0 181.051895 20.0 203.056793 117.0 221.0681 119.0 235.083694 146.0 245.066803 21.0 253.094193 36.0 263.078186 29.0 277.178986 19.0 277.218597 999.0 277.257812 27.0 287.078705 17.0 291.234589 27.0 301.217285 17.0 323.099609 23.0 365.109985 21.0 379.124695 130.0 383.121796 66.0 397.136505 238.0 415.147705 50.0 439.147095 19.0 449.130707 27.0 467.143311 26.0 541.178711 232.0 559.190125 547.0 577.201416 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349519 PEPMASS=1021.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 846.3667 Da; putative annotation: N/A; putative formula: C56H50N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:blank-final:scan:6848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349519 SCANS=27980 72.991501 248.0 75.007004 181.0 84.549599 82.0 85.027603 155.0 89.022903 100.0 92.1063 164.0 92.111603 194.0 95.012199 151.0 113.022903 999.0 122.430397 102.0 122.978302 95.0 154.995193 275.0 160.9785 97.0 175.023804 125.0 193.034897 121.0 226.446304 97.0 253.891403 110.0 307.829407 121.0 345.567505 116.0 394.146088 107.0 408.913086 100.0 558.263611 112.0 861.383789 423.0 915.603699 115.0 917.387817 108.0 977.396912 379.0 1021.401672 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349520 PEPMASS=325.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxy-3,5-dimethoxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 29.0143 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349520 SCANS=27981 87.9179 39.0 93.014801 39.0 109.544098 49.0 112.8424 43.0 116.667397 52.0 141.374802 50.0 141.414307 36.0 153.981003 42.0 188.055603 77.0 191.104507 37.0 194.094696 42.0 195.057907 39.0 195.564804 39.0 201.109604 48.0 204.106094 45.0 205.849396 36.0 210.950699 41.0 223.044907 36.0 228.164093 72.0 229.135696 44.0 229.357193 44.0 232.056107 53.0 234.453796 45.0 237.027298 57.0 238.070694 36.0 239.061005 93.0 245.179794 53.0 247.206894 57.0 248.536697 48.0 249.053894 43.0 251.070908 41.0 253.047699 104.0 263.044006 57.0 265.050598 53.0 265.112091 36.0 266.011597 45.0 267.067413 236.0 268.071808 37.0 273.19519 36.0 279.061096 42.0 283.051086 54.0 293.043304 39.0 294.077606 37.0 295.061615 999.0 296.083801 72.0 304.415588 54.0 310.082886 476.0 310.192993 38.0 311.089386 178.0 325.189789 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349521 PEPMASS=413.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 262.041 Da; putative annotation: N/A; putative formula: C4H6N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349521 SCANS=27982 53.7043 179.0 53.833099 170.0 59.0121 999.0 59.4286 208.0 67.4478 180.0 71.012199 287.0 81.5345 223.0 89.022499 310.0 96.958099 400.0 98.954201 489.0 101.0224 524.0 102.470398 213.0 151.063095 196.0 162.030502 241.0 179.055801 279.0 186.785095 222.0 278.216187 248.0 384.871094 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349522 PEPMASS=380.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Linoleoylglycine (delta mass: 44.026 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:7740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349522 SCANS=27983 72.044098 36.0 74.023399 999.0 118.049896 32.0 290.250305 18.0 292.264313 30.0 312.174896 12.0 318.243988 171.0 318.280212 21.0 336.254486 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349523 PEPMASS=639.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 460.3065 Da; putative annotation: 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid; putative formula: C24H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B6:scan:6139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349523 SCANS=27984 59.014099 224.0 59.017502 21.0 71.014 149.0 72.138603 12.0 73.029701 25.0 78.919296 65.0 80.916801 65.0 83.014099 20.0 83.050598 18.0 84.640198 13.0 85.029999 56.0 87.0093 28.0 89.024597 218.0 89.995796 12.0 91.040604 14.0 97.030296 16.0 99.115303 13.0 101.024803 141.0 103.659302 16.0 107.050903 12.0 111.045998 21.0 112.986504 15.0 113.024902 158.0 116.928398 28.0 119.0354 95.0 124.016701 13.0 125.025002 52.0 126.905899 54.0 132.493805 13.0 143.035995 36.0 149.084396 12.0 153.019897 13.0 161.046204 80.0 179.057098 43.0 235.0849 17.0 240.502808 14.0 241.218201 999.0 247.082001 81.0 253.093796 161.0 287.037415 15.0 310.789612 15.0 363.219696 14.0 397.135803 62.0 415.146912 347.0 426.688293 13.0 473.730804 13.0 525.133179 13.0 544.071228 13.0 595.36261 12.0 639.337402 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349524 PEPMASS=226.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 74.0479 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:6:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349524 SCANS=27985 60.744499 48.0 62.588699 55.0 71.745102 56.0 81.768402 53.0 108.045303 41.0 151.166702 47.0 152.071503 51.0 165.053894 153.0 173.313095 41.0 188.034698 53.0 208.087006 51.0 208.108902 999.0 226.119202 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349525 PEPMASS=303.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 167.9871 Da; putative annotation: N/A; putative formula: C7H4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349525 SCANS=27986 72.007401 24.0 78.957298 19.0 79.955704 60.0 87.007103 20.0 96.007401 53.0 96.967903 86.0 99.923798 24.0 103.918503 19.0 115.001999 18.0 115.918701 32.0 116.927002 20.0 127.049202 16.0 128.0336 104.0 132.028198 15.0 134.021896 15.0 135.029495 147.0 144.043701 22.0 146.044098 38.0 150.021393 38.0 155.044205 19.0 160.038803 28.0 162.054199 257.0 169.059799 19.0 182.043396 17.0 187.070297 21.0 187.106903 17.0 188.033905 63.0 198.937698 41.0 205.034607 21.0 205.059692 23.0 206.044006 408.0 214.968903 20.0 223.070602 91.0 225.979706 26.0 230.010696 54.0 232.006393 146.0 242.011002 21.0 257.020813 15.0 258.95871 31.0 259.017609 999.0 260.019196 23.0 267.990204 17.0 285.070587 40.0 285.137085 29.0 286.000702 166.0 303.005798 145.0 303.026886 318.0 303.086914 15.0 303.133911 20.0 303.231689 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349526 PEPMASS=347.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 179.0317 Da; putative annotation: N/A; putative formula: C9H10NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:4599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349526 SCANS=27987 51.071098 55.0 58.466801 80.0 59.8694 65.0 60.250401 62.0 60.5061 88.0 63.298199 72.0 68.185501 83.0 71.013298 86.0 76.098099 71.0 80.8405 68.0 87.390297 72.0 87.7463 73.0 89.024002 79.0 93.031601 78.0 99.5205 69.0 101.0242 135.0 103.483498 76.0 109.8088 69.0 123.008797 242.0 132.879807 79.0 137.024399 190.0 138.027496 90.0 138.032303 999.0 139.0401 322.0 143.391495 89.0 161.045593 106.0 178.0271 76.0 181.050995 145.0 301.093292 93.0 326.984711 82.0 332.955597 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349527 PEPMASS=531.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 266.1154 Da; putative annotation: N/A; putative formula: C14H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3295:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349527 SCANS=27988 87.8564 11.0 91.448196 15.0 103.049698 15.0 121.134102 13.0 134.944504 11.0 135.045502 10.0 139.044495 16.0 143.087296 204.0 144.310699 11.0 144.953293 16.0 145.1035 999.0 151.037704 10.0 159.077606 38.0 162.108398 53.0 177.131607 101.0 189.093094 68.0 206.100998 11.0 221.118896 433.0 265.109406 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349528 PEPMASS=290.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydro-ferulic acid sulfate (delta mass: 14.9769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349528 SCANS=27989 59.012501 999.0 79.955902 914.0 80.963699 397.0 96.958702 407.0 108.020401 143.0 109.028099 435.0 121.028198 94.0 123.007301 113.0 123.0438 315.0 125.023102 159.0 135.0439 202.0 137.022903 119.0 137.059494 261.0 149.059601 100.0 151.0392 124.0 161.059906 129.0 163.039001 93.0 165.054993 139.0 177.054993 120.0 179.034103 96.0 180.042007 251.0 191.034103 225.0 191.070007 94.0 191.082397 103.0 192.064407 170.0 193.050095 413.0 194.058304 113.0 194.081299 96.0 195.065796 413.0 197.045303 110.0 197.081406 250.0 199.061005 128.0 199.850494 104.0 203.972305 120.0 204.065399 171.0 205.0513 144.0 207.065506 270.0 209.081497 142.0 211.060501 101.0 216.042297 177.0 217.049698 377.0 218.081802 188.0 219.065994 118.0 220.061005 96.0 222.076904 98.0 223.060699 197.0 225.076797 193.0 275.0242 95.0 277.038696 94.0 289.037811 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349529 PEPMASS=258.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 62.0478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060142:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349529 SCANS=27990 65.818802 22.0 66.974403 20.0 67.733902 24.0 70.893898 25.0 81.655197 28.0 102.172997 21.0 103.459396 24.0 126.5755 19.0 128.035507 28.0 129.404602 22.0 131.406906 23.0 131.436707 36.0 131.441498 41.0 131.452301 28.0 131.459793 30.0 131.466003 115.0 131.476105 56.0 131.484695 34.0 131.490097 44.0 131.495697 77.0 131.502106 22.0 131.5159 39.0 131.536896 21.0 131.568298 22.0 131.642105 22.0 132.503799 24.0 133.355392 22.0 144.0298 63.0 149.245499 24.0 152.071396 171.0 167.046005 111.0 167.665298 22.0 168.640305 26.0 182.105392 20.0 186.087997 44.0 196.061295 161.0 197.092896 761.0 200.283997 24.0 215.1035 447.0 217.265503 24.0 229.906403 25.0 230.037903 21.0 239.067093 230.0 240.050903 712.0 241.082397 999.0 241.630707 21.0 255.975494 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349530 PEPMASS=317.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octylparaben (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE60:scan:4989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349530 SCANS=27991 52.7043 24.0 63.806499 26.0 66.786301 27.0 67.483704 25.0 69.792198 26.0 80.3489 33.0 83.224998 28.0 84.990402 106.0 91.823502 27.0 92.026398 27.0 93.034401 625.0 95.013702 243.0 99.925697 77.0 108.0215 291.0 112.985497 999.0 117.374298 31.0 136.016403 409.0 137.024399 266.0 175.289597 30.0 209.076294 63.0 224.673798 33.0 249.149399 165.0 279.663696 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349531 PEPMASS=356.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 193.8934 Da; putative annotation: N/A; putative formula: C3H3P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_506:scan:6387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349531 SCANS=27992 52.694302 54.0 55.018299 134.0 57.0341 185.0 59.013302 457.0 71.013496 999.0 73.029297 287.0 78.034302 79.0 82.946098 84.0 83.013603 107.0 85.029297 595.0 87.007896 67.0 95.013702 114.0 101.024498 278.0 113.024696 108.0 120.901199 209.0 121.029503 595.0 123.874199 56.0 129.741806 62.0 145.058594 54.0 151.027695 311.0 152.036194 274.0 154.399597 64.0 198.821106 56.0 273.078003 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349532 PEPMASS=863.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 682.32 Da; putative annotation: N/A; putative formula: C34H50O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E5_Bell_pepper:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349532 SCANS=27993 50.427101 10.0 52.561798 10.0 57.0989 11.0 59.013302 480.0 64.093697 11.0 69.034203 204.0 71.013199 192.0 71.6847 11.0 72.9925 14.0 73.028702 103.0 83.013496 56.0 85.0289 135.0 86.402496 11.0 87.008301 58.0 89.0243 197.0 89.810997 12.0 91.498299 10.0 93.034897 16.0 94.042297 44.0 98.498199 12.0 101.024498 346.0 103.040001 104.0 109.066299 339.0 111.044998 13.0 113.024696 391.0 115.040001 26.0 119.035004 101.0 124.017303 13.0 125.0242 51.0 127.040001 12.0 131.035202 47.0 135.044693 302.0 136.182999 11.0 143.0354 86.0 145.0504 26.0 153.055695 999.0 163.061996 129.0 205.054306 12.0 205.069901 93.0 212.374802 12.0 313.144806 42.0 491.310486 12.0 517.263123 125.0 663.325378 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349533 PEPMASS=720.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 539.3579 Da; putative annotation: N/A; putative formula: C29H45N7O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349533 SCANS=27994 58.004799 36.0 59.0126 362.0 68.152298 11.0 68.155899 20.0 71.012703 336.0 72.991898 37.0 73.028297 47.0 83.012802 15.0 85.028397 71.0 87.007599 46.0 89.0233 430.0 95.012299 14.0 99.007599 16.0 101.0233 386.0 103.038902 64.0 113.023399 203.0 115.038902 19.0 119.033997 233.0 125.023804 14.0 131.033997 71.0 143.034302 104.0 145.049698 26.0 149.044907 13.0 161.044907 36.0 163.060593 87.0 179.055695 41.0 205.071503 94.0 247.082108 20.0 574.378418 23.0 720.43512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349534 PEPMASS=479.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Guanosine 5'-monophosphate (delta mass: 117.0393 Da; putative annotation: N/A; putative formula: H3N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349534 SCANS=27995 78.956902 12.0 78.957298 16.0 78.957603 37.0 78.957901 132.0 78.958298 415.0 78.958603 737.0 78.9589 999.0 78.959297 819.0 78.959602 489.0 78.9599 182.0 78.960297 50.0 78.960602 18.0 78.960899 15.0 92.025101 11.0 92.025497 12.0 96.968102 11.0 96.968498 40.0 96.969002 77.0 96.969398 114.0 96.969902 106.0 96.970299 66.0 96.970802 30.0 107.035599 16.0 107.036102 24.0 107.036697 21.0 107.037201 13.0 134.0457 22.0 134.046402 40.0 134.047104 54.0 134.047897 44.0 134.048599 26.0 346.052094 15.0 346.055115 23.0 346.058197 24.0 346.061188 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349535 PEPMASS=511.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mongrhoside (delta mass: 66.0681 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:10165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349535 SCANS=27996 59.013199 453.0 59.194698 92.0 65.064598 101.0 69.845001 96.0 71.013496 535.0 85.420601 99.0 88.649002 116.0 89.0242 999.0 101.0243 639.0 102.064003 105.0 104.955399 115.0 123.690498 132.0 127.602097 98.0 128.192596 100.0 131.035004 648.0 145.1297 96.0 146.550995 108.0 149.045593 948.0 158.686707 113.0 168.896805 107.0 170.684296 110.0 188.280899 133.0 191.056198 628.0 194.215103 109.0 206.694504 107.0 220.940201 131.0 251.0681 114.0 346.0289 114.0 405.371094 110.0 429.929199 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349536 PEPMASS=818.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 639.5791 Da; putative annotation: N/A; putative formula: C36H69N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349536 SCANS=27997 59.0126 67.0 71.012604 52.0 89.023201 141.0 101.0233 77.0 113.023399 41.0 119.033997 62.0 131.033997 11.0 143.034195 30.0 161.0448 28.0 179.055405 96.0 592.566772 88.0 610.576721 13.0 656.086792 21.0 731.550781 23.0 772.630188 999.0 818.591919 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349537 PEPMASS=617.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 250.1261 Da; putative annotation: N/A; putative formula: C10H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg20:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349537 SCANS=27998 84.404099 57.0 170.992203 123.0 208.957901 47.0 227.013901 76.0 227.141495 51.0 228.183395 47.0 240.909302 60.0 245.019302 60.0 253.199295 123.0 265.126099 999.0 266.126801 118.0 267.130096 83.0 279.145203 103.0 285.012299 68.0 308.001312 50.0 309.164093 57.0 324.090515 67.0 327.855499 83.0 327.921906 48.0 333.102814 53.0 345.163208 67.0 354.767395 70.0 382.812592 47.0 386.071014 56.0 395.077698 86.0 398.957611 50.0 401.137085 53.0 406.076599 76.0 413.748901 50.0 419.901093 47.0 420.118286 93.0 423.971008 48.0 437.718811 54.0 454.759308 51.0 459.878113 50.0 463.945007 57.0 481.224792 86.0 501.097687 54.0 506.156311 58.0 511.372314 74.0 525.223022 67.0 529.179199 50.0 546.697998 61.0 553.241516 117.0 554.24469 51.0 568.96698 53.0 571.996094 51.0 604.436096 60.0 609.734619 76.0 617.242798 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349538 PEPMASS=941.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4,6-Tetragalloylglucose (delta mass: 154.0197 Da; putative annotation: N/A; putative formula: C6H6N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:7874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349538 SCANS=27999 69.033997 11.0 95.013603 52.0 97.029297 19.0 111.008698 11.0 123.008797 341.0 124.0121 64.0 124.016502 31.0 125.024399 296.0 126.027802 57.0 139.003601 25.0 140.011505 13.0 141.019394 28.0 151.003693 11.0 161.024506 12.0 163.039902 11.0 166.998505 215.0 168.001099 18.0 168.007294 81.0 169.014206 999.0 170.017502 221.0 171.018494 50.0 177.019104 11.0 187.039795 17.0 189.055695 13.0 191.035294 16.0 193.014603 18.0 203.035507 15.0 205.014404 28.0 205.0504 13.0 207.030304 16.0 211.024902 36.0 215.035202 24.0 217.050598 20.0 231.029907 13.0 233.045502 30.0 234.049103 10.0 235.024597 15.0 259.024597 12.0 261.040497 19.0 262.044098 10.0 277.034912 21.0 278.038513 17.0 295.046295 26.0 296.049103 14.0 313.056702 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349539 PEPMASS=843.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.2113 Da; putative annotation: N/A; putative formula: C36H36N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349539 SCANS=28000 59.014099 86.0 71.014099 97.0 72.993401 44.0 73.030098 75.0 75.009003 111.0 83.014 15.0 85.0298 82.0 85.3591 17.0 87.009003 59.0 89.024696 73.0 93.696701 50.0 96.969299 17.0 97.0299 41.0 99.009102 32.0 100.040398 27.0 101.024696 154.0 107.646797 15.0 113.024803 153.0 115.040901 17.0 119.035599 47.0 125.025101 24.0 126.056396 17.0 127.040604 21.0 128.035202 15.0 129.020203 76.0 131.035507 34.0 141.019302 21.0 142.0513 30.0 143.035294 51.0 149.0215 14.0 154.0513 18.0 156.450195 15.0 159.030106 24.0 161.045898 105.0 165.706696 15.0 175.025208 16.0 177.040207 21.0 179.056305 58.0 193.035507 33.0 195.050903 16.0 221.066895 64.0 263.077087 27.0 290.928101 13.0 323.098389 24.0 375.393188 17.0 383.119293 72.0 425.1297 18.0 489.424286 17.0 545.17688 38.0 843.264282 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349540 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m35:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349540 SCANS=28001 59.008801 197.0 70.782402 71.0 78.954803 999.0 79.953201 92.0 80.961197 476.0 89.0215 54.0 96.959297 41.0 96.968697 817.0 102.9478 67.0 102.954597 40.0 106.309097 33.0 107.663902 31.0 113.035103 344.0 114.055099 184.0 124.006599 298.0 138.979904 62.0 140.0112 58.0 146.938797 50.0 149.045898 169.0 160.961304 159.0 161.0952 36.0 174.955002 157.0 198.1241 77.0 203.082504 67.0 214.048203 91.0 240.190903 36.0 246.088593 487.0 247.091293 44.0 259.022705 152.0 261.041412 164.0 283.242401 76.0 284.124908 139.0 327.234009 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349541 PEPMASS=735.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 368.0703 Da; putative annotation: N/A; putative formula: C14H17N4O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3049:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349541 SCANS=28002 70.117996 15.0 82.004799 15.0 89.310097 19.0 93.0336 16.0 99.007301 57.0 108.976196 24.0 113.026398 23.0 115.039703 17.0 119.048798 277.0 125.994904 506.0 127.003197 542.0 129.019699 14.0 130.043396 15.0 135.958298 20.0 141.0177 999.0 142.022095 15.0 142.998505 18.0 143.051102 20.0 145.030396 65.0 147.046707 14.0 157.066498 65.0 157.9814 29.0 159.029099 61.0 161.062805 17.0 163.038498 814.0 170.991898 67.0 173.060806 82.0 174.065506 24.0 177.048996 77.0 180.877502 14.0 185.006805 15.0 185.059799 299.0 189.003403 639.0 189.049301 24.0 190.005905 18.0 201.053604 581.0 202.054596 22.0 203.018204 431.0 203.057404 14.0 219.064499 574.0 220.070099 34.0 221.031097 350.0 229.050003 724.0 245.042297 46.0 247.062698 15.0 273.03949 602.0 274.042206 28.0 291.033112 15.0 335.041901 345.0 367.067505 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349542 PEPMASS=223.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Formyl-2-hydroxy-3-methylbenzoic acid (delta mass: 44.0111 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349542 SCANS=28003 99.007698 10.0 106.041496 10.0 107.049202 86.0 117.033798 13.0 129.018707 26.0 134.036804 124.0 135.044403 999.0 151.039505 91.0 179.034393 82.0 223.0242 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349543 PEPMASS=424.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 57.3813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:24529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349543 SCANS=28004 110.903702 14.0 132.866592 10.0 135.921204 10.0 249.185104 21.0 265.114288 44.0 265.146606 999.0 266.1521 179.0 267.140198 44.0 267.150299 22.0 297.152191 11.0 297.15979 54.0 323.103485 36.0 333.140015 16.0 339.076904 106.0 341.073914 25.0 343.080414 25.0 349.109894 75.0 375.221588 17.0 376.721985 34.0 385.312012 26.0 389.288696 44.0 391.20929 18.0 395.056213 35.0 401.06839 18.0 401.163605 107.0 402.183289 36.0 403.179413 27.0 403.207214 13.0 403.277191 53.0 409.118591 265.0 409.21579 27.0 409.255615 27.0 410.113098 27.0 411.112305 36.0 411.284912 36.0 417.2724 63.0 418.297791 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349544 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349544 SCANS=28005 57.033501 434.0 59.012798 366.0 71.012802 143.0 72.991997 100.0 73.028503 213.0 83.049202 172.0 85.028702 193.0 87.007797 999.0 87.044197 303.0 95.049103 84.0 97.028297 87.0 97.064796 319.0 99.043999 193.0 109.065102 168.0 111.007599 89.0 111.043999 134.0 111.080299 90.0 113.023697 154.0 113.059799 130.0 115.039001 105.0 123.0439 118.0 123.080597 221.0 125.059601 246.0 127.038902 128.0 127.075203 89.0 129.054199 78.0 135.080399 106.0 137.059692 109.0 139.039093 86.0 139.075699 113.0 143.070206 88.0 149.096405 167.0 151.075302 127.0 153.054703 73.0 153.090897 92.0 155.070206 81.0 167.070496 116.0 167.106598 150.0 175.111603 72.0 193.086304 125.0 193.122894 169.0 211.097305 172.0 211.132904 251.0 219.431198 173.0 237.111801 194.0 255.123398 314.0 281.102997 179.0 299.078003 95.0 299.113403 957.0 299.150085 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349545 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU112953 sec-Butylparaben|Sec-Butyl 4-hydroxybenzoate|butan-2-yl 4-hydroxybenzoate (delta mass: 75.0321 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_C1_501:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349545 SCANS=28006 68.049896 14.0 92.026497 59.0 93.034401 203.0 95.013702 58.0 108.021698 71.0 121.029602 25.0 136.016602 133.0 137.024506 325.0 268.11911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349546 PEPMASS=263.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Phe (delta mass: 28.031 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-79_NEG:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349546 SCANS=28007 67.3414 70.0 70.5924 68.0 71.126198 56.0 72.183403 70.0 76.4104 59.0 76.9562 65.0 77.961304 60.0 80.821899 63.0 90.684998 63.0 93.985298 78.0 101.8405 67.0 104.461304 69.0 106.982697 64.0 109.875801 64.0 110.468498 61.0 111.324799 62.0 115.087898 999.0 140.882904 74.0 144.386597 80.0 147.046097 843.0 150.018097 172.0 154.576599 66.0 164.071396 641.0 176.119293 74.0 183.743896 67.0 188.754303 62.0 191.001907 62.0 195.028503 80.0 195.813904 73.0 197.681702 59.0 206.270706 61.0 207.091904 84.0 217.094498 128.0 217.937195 63.0 219.067505 77.0 219.150604 312.0 226.824997 68.0 235.146896 114.0 235.298203 62.0 245.129593 176.0 247.184998 63.0 251.152603 65.0 258.62381 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349547 PEPMASS=214.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 104.0839 Da; putative annotation: N/A; putative formula: CH8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349547 SCANS=28008 52.104198 57.0 53.5061 46.0 53.522701 47.0 56.631001 70.0 57.034801 89.0 58.2729 50.0 63.6222 50.0 64.226898 50.0 77.578697 53.0 84.082001 141.0 85.029602 229.0 94.733498 47.0 107.492401 56.0 110.024803 124.0 130.087402 611.0 134.180603 53.0 142.123795 135.0 152.108505 68.0 154.119705 52.0 167.304306 51.0 168.103302 204.0 168.129807 53.0 170.118607 945.0 170.126907 90.0 172.023804 50.0 196.098007 386.0 214.087799 121.0 214.108398 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349548 PEPMASS=163.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 2.8616 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_036:scan:4567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349548 SCANS=28009 65.614502 67.0 99.924004 88.0 107.971199 73.0 118.900803 95.0 119.536598 68.0 119.905899 999.0 119.9254 154.0 161.028 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349549 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Octylparaben (delta mass: 67.798 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349549 SCANS=28010 51.870399 33.0 60.929501 38.0 74.977699 36.0 76.584503 37.0 79.956902 41.0 81.727402 36.0 84.017097 35.0 84.990402 67.0 87.361801 41.0 89.421501 33.0 91.018898 36.0 93.034401 302.0 95.013702 218.0 96.100197 34.0 99.925598 141.0 100.524902 34.0 102.153 34.0 106.142601 33.0 107.241699 35.0 108.0215 207.0 112.985497 999.0 121.065804 198.0 135.421005 45.0 136.016495 378.0 137.0242 152.0 138.036102 42.0 151.180893 35.0 151.242905 37.0 176.452301 31.0 204.978607 40.0 208.2061 166.0 249.149094 145.0 301.552094 38.0 309.312592 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349550 PEPMASS=291.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETATE (delta mass: 116.9585 Da; putative annotation: N/A; putative formula: H-1N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Final:scan:12314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349550 SCANS=28011 50.201801 34.0 50.9599 32.0 51.276699 32.0 54.455799 35.0 67.082199 38.0 67.772697 40.0 91.036499 36.0 99.061401 38.0 102.4021 46.0 108.286201 42.0 108.527 43.0 109.763 44.0 123.056999 38.0 124.558998 47.0 126.901299 61.0 128.816299 43.0 131.877594 46.0 146.930695 51.0 174.048798 52.0 180.785904 45.0 193.159897 133.0 198.795303 51.0 222.874496 46.0 247.024597 999.0 248.028595 141.0 256.405792 48.0 263.3591 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349551 PEPMASS=144.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Skatole (delta mass: 14.8769 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_OCT_06538_neg:scan:8879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349551 SCANS=28012 56.9631 158.0 65.294502 108.0 66.5653 109.0 70.638802 110.0 74.083397 108.0 75.158302 108.0 77.2547 98.0 77.364899 108.0 77.409401 110.0 77.448196 108.0 85.929802 258.0 87.925201 175.0 88.813698 110.0 100.933502 198.0 100.944298 99.0 100.9534 999.0 103.920097 356.0 115.920502 885.0 116.695396 105.0 116.964302 115.0 118.325798 103.0 119.888496 105.0 120.957603 111.0 130.070099 122.0 130.177704 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349552 PEPMASS=474.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 325.1157 Da; putative annotation: N/A; putative formula: C15H19NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C1:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349552 SCANS=28013 50.866001 75.0 50.868801 77.0 58.0695 86.0 59.013199 632.0 61.100101 87.0 70.392502 94.0 71.013199 563.0 73.028801 104.0 85.029099 117.0 89.0242 999.0 93.405403 101.0 96.634201 112.0 97.028999 160.0 99.008598 189.0 101.024498 294.0 113.024597 123.0 125.024498 585.0 131.034698 117.0 138.548203 112.0 149.046097 120.0 162.906296 103.0 233.066696 323.0 271.786987 112.0 293.088715 389.0 329.259888 128.0 338.238403 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349553 PEPMASS=527.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 104.1562 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349553 SCANS=28014 71.013802 16.0 81.0345 45.0 83.050201 281.0 83.053299 10.0 89.0243 16.0 93.034599 24.0 101.024399 14.0 107.050201 11.0 109.029503 114.0 111.045197 64.0 112.985603 12.0 113.024498 14.0 121.029503 999.0 121.034698 28.0 121.037102 20.0 123.045197 209.0 137.024506 217.0 155.035004 217.0 161.0457 11.0 173.500793 11.0 179.056198 13.0 202.078796 130.0 202.095901 30.0 202.100494 19.0 405.119385 187.0 481.280792 105.0 527.156189 382.0 527.286377 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349554 PEPMASS=805.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 626.3411 Da; putative annotation: (2E,6E,10E,14S)-14-((2-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349554 SCANS=28015 59.012699 266.0 71.012703 216.0 73.028397 58.0 81.004303 22.0 83.012703 50.0 85.028297 71.0 87.0075 31.0 89.0233 152.0 99.007698 93.0 101.0233 293.0 103.038696 22.0 111.007698 27.0 111.027199 19.0 113.0233 141.0 119.033798 74.0 127.002602 999.0 131.033798 23.0 143.033997 46.0 157.013199 319.0 159.028793 22.0 161.044403 112.0 163.247498 19.0 169.123001 17.0 175.024002 36.0 179.054901 28.0 181.493607 20.0 209.497894 17.0 214.666107 18.0 221.065994 44.0 222.761795 19.0 230.395401 17.0 274.482605 17.0 292.998688 19.0 303.49649 66.0 303.5177 36.0 356.28891 25.0 467.299408 36.0 478.325287 22.0 573.964172 19.0 613.357727 54.0 629.615173 24.0 645.34967 27.0 770.627197 19.0 771.378906 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349555 PEPMASS=713.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 534.3427 Da; putative annotation: N/A; putative formula: C29H42N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349555 SCANS=28016 51.6455 20.0 52.4613 21.0 59.012699 163.0 69.502602 22.0 71.012604 164.0 85.378304 20.0 87.0075 50.0 89.023201 215.0 97.028603 35.0 101.0233 258.0 101.5243 22.0 110.302803 20.0 113.0233 95.0 119.033897 96.0 125.0233 87.0 143.034302 48.0 161.0448 57.0 179.055603 50.0 198.101105 21.0 235.082504 119.0 269.221191 42.0 269.249207 652.0 277.731812 22.0 305.088898 34.0 354.446289 23.0 395.613586 23.0 397.135986 999.0 404.867401 21.0 415.146698 285.0 583.665283 25.0 667.392395 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349556 PEPMASS=205.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 32.0619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349556 SCANS=28017 57.033298 13.0 59.012501 55.0 67.017601 54.0 71.012604 34.0 71.048897 22.0 71.058601 24.0 72.991798 485.0 72.996002 18.0 73.028198 73.0 83.012604 65.0 83.048798 39.0 85.028297 110.0 99.007599 50.0 99.044197 12.0 101.023102 79.0 110.996201 15.0 111.007401 999.0 111.013496 15.0 112.227798 10.0 114.895401 10.0 115.038597 38.0 116.787804 10.0 125.059196 19.0 129.017899 38.0 143.033203 56.0 143.070007 33.0 143.656296 11.0 145.049194 81.0 154.997498 133.0 169.050095 15.0 173.007996 133.0 187.059998 40.0 191.841599 11.0 205.015198 11.0 205.0336 19.0 205.070908 48.0 205.087601 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349557 PEPMASS=422.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epigallocatechin (delta mass: 117.0933 Da; putative annotation: N/A; putative formula: C9H11NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:5353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349557 SCANS=28018 55.442299 42.0 56.675301 42.0 74.0242 215.0 80.413399 59.0 85.071198 50.0 86.024399 125.0 87.739998 51.0 91.914299 86.0 97.040604 113.0 99.056198 94.0 100.003899 77.0 105.996696 162.0 111.019997 102.0 125.274902 62.0 128.035294 999.0 130.927704 60.0 131.5056 52.0 141.030594 71.0 143.046097 791.0 146.046204 81.0 153.018402 57.0 153.066895 99.0 157.740906 59.0 160.007599 88.0 169.061493 64.0 175.018005 240.0 179.046204 334.0 185.057007 60.0 197.056702 146.0 203.0345 56.0 210.088501 84.0 231.029907 56.0 242.540604 56.0 254.0784 154.0 269.017914 55.0 272.088715 332.0 272.942291 60.0 283.073608 63.0 304.060699 566.0 305.064514 94.0 321.062592 102.0 322.348511 63.0 346.470001 57.0 371.364502 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349558 PEPMASS=690.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 515.4575 Da; putative annotation: N/A; putative formula: C31H57N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349558 SCANS=28019 50.364101 53.0 51.721401 53.0 54.1931 54.0 59.012798 461.0 60.063301 58.0 61.048 49.0 68.043297 58.0 68.232903 70.0 71.012802 706.0 72.991997 159.0 74.218498 61.0 74.227402 61.0 75.007599 219.0 76.261902 60.0 76.585403 58.0 77.530701 64.0 79.848701 61.0 81.089996 57.0 83.013 72.0 85.028503 530.0 87.007896 293.0 89.023499 178.0 89.095299 74.0 95.012703 127.0 99.007797 144.0 111.080597 147.0 113.023499 999.0 117.379799 58.0 131.034195 78.0 171.102097 78.0 172.097305 878.0 175.023697 75.0 187.096497 65.0 193.034897 53.0 211.623001 148.0 215.092102 149.0 230.924896 64.0 253.092606 156.0 255.233398 712.0 332.850098 55.0 356.08609 66.0 433.2005 53.0 481.773712 59.0 690.480591 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349559 PEPMASS=758.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-demethylbarbatic acid (delta mass: 413.2208 Da; putative annotation: N/A; putative formula: C16H37N3O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3025:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349559 SCANS=28020 89.806602 13.0 118.066498 34.0 119.052696 58.0 128.904907 13.0 137.063293 133.0 138.058395 18.0 161.147003 23.0 163.038696 177.0 181.049896 999.0 182.056 13.0 235.129898 24.0 345.102386 62.0 389.074005 15.0 412.184601 15.0 468.971588 13.0 525.015625 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349560 PEPMASS=165.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349560 SCANS=28021 55.017399 196.0 59.014198 999.0 71.0131 786.0 73.030403 515.0 79.957497 742.0 83.014 103.0 85.029297 330.0 89.022102 320.0 101.024101 341.0 103.039703 153.0 108.046997 39.0 133.049698 87.0 165.022903 266.0 165.076508 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349561 PEPMASS=635.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Skatole (delta mass: 505.2806 Da; putative annotation: N/A; putative formula: C24H44NO8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:14442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349561 SCANS=28022 51.7925 60.0 55.396099 58.0 61.1213 65.0 62.269402 63.0 74.118797 60.0 78.346001 75.0 81.469498 62.0 81.590897 64.0 91.914703 231.0 100.933403 578.0 101.933502 97.0 104.067001 70.0 112.057098 68.0 115.920502 999.0 116.920898 89.0 130.694305 73.0 130.944 699.0 153.176102 87.0 153.5159 65.0 174.834 71.0 186.110596 74.0 279.929993 77.0 393.463013 83.0 413.311188 82.0 518.482788 81.0 522.368225 80.0 550.404785 87.0 553.047424 82.0 563.663879 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349562 PEPMASS=719.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 192.0421 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349562 SCANS=28023 83.050102 174.0 93.0345 81.0 109.029503 81.0 111.045197 219.0 117.034599 220.0 119.050301 126.0 121.029503 378.0 123.045197 147.0 131.071503 19.0 133.029602 10.0 137.024506 64.0 145.029602 999.0 147.921295 12.0 155.035004 120.0 157.065903 18.0 163.040207 85.0 202.078796 126.0 202.096497 10.0 202.100998 14.0 289.072113 18.0 405.118988 37.0 411.108398 78.0 413.124115 127.0 527.155518 107.0 533.14502 10.0 535.160522 185.0 551.155579 225.0 673.191711 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349563 PEPMASS=563.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 282.0894 Da; putative annotation: N/A; putative formula: C10H22N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_RA9_01_8259:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349563 SCANS=28024 93.0336 34.0 115.054901 11.0 143.049698 330.0 145.031204 16.0 159.042206 12.0 207.081802 38.0 209.098495 36.0 218.073105 11.0 219.081406 121.0 222.065598 14.0 235.077499 32.0 237.092804 999.0 253.088303 20.0 255.1035 191.0 281.081604 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349564 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 356.2926 Da; putative annotation: N/A; putative formula: C21H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:12329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349564 SCANS=28025 52.131802 109.0 55.351398 115.0 59.013199 999.0 71.011497 163.0 71.013199 971.0 73.0289 486.0 73.072304 109.0 74.9487 104.0 81.252197 108.0 83.363297 115.0 85.029099 369.0 86.184402 119.0 87.659203 121.0 89.024101 469.0 91.914001 248.0 95.013603 146.0 101.024101 782.0 111.008598 161.0 112.985603 290.0 113.0243 359.0 115.572701 134.0 121.2407 120.0 129.692596 124.0 131.0569 128.0 169.014008 153.0 177.1586 132.0 187.002197 117.0 227.717697 129.0 283.97641 163.0 290.735291 138.0 325.10849 143.0 360.836212 146.0 616.709229 163.0 653.410583 312.0 660.807495 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349565 PEPMASS=907.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 728.4187 Da; putative annotation: N/A; putative formula: C47H56N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349565 SCANS=28026 50.361 49.0 55.0182 22.0 57.048801 26.0 59.0103 42.0 59.0131 471.0 71.013199 236.0 72.9925 29.0 73.028702 59.0 83.013397 58.0 85.028999 121.0 89.024101 268.0 101.024101 345.0 113.017197 23.0 113.023903 140.0 119.035004 165.0 124.711098 31.0 149.460007 27.0 161.045898 34.0 179.055893 66.0 291.181793 112.0 372.735809 31.0 453.233612 999.0 513.984985 31.0 652.698425 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349566 PEPMASS=499.702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 324.6775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-4b-SA3-CC:scan:7602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349566 SCANS=28027 59.0121 132.0 62.8769 98.0 70.543999 103.0 72.991501 474.0 75.007202 669.0 78.3834 95.0 80.285896 92.0 85.028 368.0 92.110199 359.0 95.012299 145.0 100.986603 493.0 101.023399 149.0 103.002296 284.0 113.023003 999.0 116.981598 134.0 174.231598 112.0 175.023605 191.0 294.760712 144.0 338.176086 118.0 404.00061 113.0 424.507294 125.0 439.319885 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349567 PEPMASS=486.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 321.2091 Da; putative annotation: N/A; putative formula: C22H27NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:6123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349567 SCANS=28028 54.028801 25.0 59.012501 57.0 68.996597 11.0 69.135498 68.0 71.012604 11.0 72.991798 45.0 75.007401 999.0 75.011398 13.0 94.028297 18.0 96.779099 31.0 105.069099 12.0 108.043701 17.0 122.022697 20.0 122.059303 12.0 136.038803 13.0 146.022903 12.0 158.059006 12.0 160.038406 13.0 180.065201 13.0 188.069901 20.0 207.029297 18.0 290.118103 21.0 311.200592 18.0 320.200409 25.0 321.184814 28.0 324.233704 13.0 326.1828 17.0 334.14389 23.0 334.215607 15.0 338.212097 63.0 348.196503 192.0 350.209106 11.0 352.228607 14.0 362.212494 23.0 364.191101 111.0 366.205994 46.0 380.221588 39.0 382.237701 11.0 392.173798 16.0 392.223297 274.0 398.168488 75.0 408.219086 12.0 410.233704 251.0 418.294495 17.0 436.209198 18.0 442.259094 11.0 454.221405 14.0 468.235504 34.0 486.247498 462.0 486.328491 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349568 PEPMASS=285.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ile-Ile (delta mass: 41.9904 Da; putative annotation: N/A; putative formula: C5H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:50_b2t4_Nrp:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349568 SCANS=28029 58.0289 33.0 82.065102 22.0 88.039497 54.0 112.076202 12.0 116.070702 35.0 126.091698 17.0 129.102493 12.0 130.086594 999.0 154.050095 48.0 154.086807 173.0 157.133896 39.0 168.065598 16.0 170.083801 18.0 171.092499 84.0 182.154495 32.0 183.150604 14.0 185.165695 18.0 196.134094 13.0 199.181305 795.0 223.145004 11.0 241.192703 70.0 243.171402 54.0 285.147797 22.0 285.182587 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349569 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 224.105 Da; putative annotation: N/A; putative formula: C12H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H3:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349569 SCANS=28030 53.678799 51.0 57.179798 62.0 59.013302 287.0 71.013397 125.0 79.280098 53.0 82.105499 55.0 89.024002 300.0 96.395897 60.0 97.1716 56.0 101.024597 174.0 113.0242 82.0 118.924202 66.0 123.008797 103.0 124.016602 402.0 125.024597 88.0 131.035095 170.0 137.097504 222.0 138.032898 98.0 139.0401 999.0 149.045502 117.0 160.034393 60.0 161.097 92.0 163.076797 152.0 179.108902 93.0 181.049393 65.0 181.087601 174.0 183.029999 61.0 191.056396 72.0 223.098297 69.0 364.681702 60.0 377.577393 64.0 405.97229 74.0 487.039398 59.0 525.198975 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349570 PEPMASS=425.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 124.0882 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349570 SCANS=28031 59.016201 47.0 71.014198 51.0 77.043602 36.0 85.030098 28.0 95.014099 39.0 101.025803 51.0 111.083504 43.0 121.029404 78.0 138.074493 24.0 139.0793 60.0 141.0914 72.0 147.048294 25.0 201.124496 144.0 219.1371 612.0 220.142899 30.0 245.122803 79.0 263.128296 999.0 264.138397 58.0 265.0755 16.0 279.109406 51.0 425.189606 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349571 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 278.0782 Da; putative annotation: N/A; putative formula: C8H15N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349571 SCANS=28032 55.017502 35.0 59.012501 142.0 71.012398 174.0 72.991501 49.0 73.028 33.0 75.007301 999.0 85.028 95.0 87.007401 166.0 89.022903 159.0 101.023003 111.0 111.007401 19.0 113.023102 85.0 117.033096 34.0 119.033798 81.0 129.018402 59.0 134.035995 336.0 134.046295 17.0 135.043594 50.0 147.028793 79.0 148.0513 23.0 149.059692 93.0 160.015198 182.0 161.023102 118.0 161.044495 37.0 173.059906 35.0 175.023499 24.0 175.038895 567.0 176.046402 93.0 177.055099 19.0 178.024902 51.0 179.034195 84.0 191.070404 246.0 193.031601 25.0 193.049606 673.0 194.054306 18.0 205.049393 26.0 207.065598 76.0 217.049103 24.0 220.037506 27.0 221.0448 19.0 235.060501 520.0 251.055603 26.0 265.071289 112.0 281.065704 33.0 291.072601 19.0 295.081604 155.0 309.082306 78.0 327.092712 639.0 397.111389 18.0 503.135986 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349572 PEPMASS=273.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 46.003 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349572 SCANS=28033 51.6875 95.0 54.877899 95.0 55.311798 119.0 84.134399 111.0 98.024696 181.0 103.920502 232.0 115.920502 133.0 116.928398 203.0 139.980804 123.0 183.9702 999.0 227.960098 160.0 229.975006 181.0 245.971298 490.0 259.949799 310.0 273.966797 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349573 PEPMASS=245.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 91.9925 Da; putative annotation: N/A; putative formula: C4HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349573 SCANS=28034 57.976398 44.0 59.0144 126.0 73.012199 85.0 83.0494 46.0 95.0504 118.0 103.022903 44.0 103.034302 44.0 109.066597 104.0 110.037102 45.0 111.047897 105.0 115.020897 176.0 121.030197 47.0 122.040298 47.0 123.006104 71.0 127.0261 48.0 131.063797 65.0 135.045197 100.0 139.042206 472.0 141.000397 127.0 145.031403 112.0 151.040497 61.0 153.060303 106.0 155.017899 71.0 155.067703 62.0 163.039597 64.0 163.060303 91.0 165.056702 165.0 168.055801 139.0 169.046402 214.0 172.0215 94.0 173.026901 132.0 175.015793 57.0 181.053406 125.0 185.029404 117.0 185.154602 136.0 187.045593 59.0 197.026093 60.0 199.171799 81.0 201.019699 101.0 202.022995 102.0 202.038406 91.0 203.036606 519.0 211.058807 311.0 212.068207 52.0 215.033707 147.0 229.020294 216.0 230.023407 999.0 230.065094 87.0 245.048294 600.0 245.084396 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349574 PEPMASS=275.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 58.0379 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2hi_neg:scan:19664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349574 SCANS=28035 53.837898 53.0 59.990002 52.0 61.261002 68.0 66.709503 48.0 125.021698 62.0 128.033401 999.0 146.079895 487.0 149.932297 61.0 161.524506 63.0 199.062698 62.0 213.120605 143.0 239.100296 119.0 257.110199 164.0 258.04071 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349575 PEPMASS=407.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 70.0821 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_14-03:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349575 SCANS=28036 51.639702 63.0 51.6637 63.0 53.184502 66.0 57.2197 57.0 62.032101 68.0 69.067802 67.0 69.919403 67.0 91.911797 148.0 95.120697 81.0 95.5494 81.0 97.491302 91.0 99.925697 705.0 100.933601 191.0 106.452797 81.0 113.834801 75.0 115.158501 64.0 115.920898 145.0 116.928703 999.0 117.928802 93.0 164.646805 74.0 190.922302 75.0 202.136093 76.0 219.223907 80.0 291.789307 81.0 407.190704 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349576 PEPMASS=821.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 246.1519 Da; putative annotation: N/A; putative formula: C18H18N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3122:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349576 SCANS=28037 74.858902 48.0 88.838402 32.0 143.112 77.0 185.114197 172.0 203.128006 999.0 353.237701 67.0 371.234589 56.0 389.252289 29.0 415.066589 31.0 557.370728 51.0 575.370178 51.0 616.982117 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349577 PEPMASS=258.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 62.9294 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ha:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349577 SCANS=28038 59.013 33.0 74.024101 85.0 79.957001 13.0 96.959801 53.0 97.065697 12.0 101.024498 13.0 102.948601 85.0 111.008698 27.0 113.060997 11.0 115.040001 29.0 128.035095 10.0 135.045303 254.0 146.037094 12.0 146.938797 112.0 154.980698 13.0 154.992905 62.0 158.061401 24.0 164.048096 12.0 166.980499 10.0 168.996201 51.0 171.011093 13.0 174.998505 70.0 178.051804 50.0 179.035095 999.0 179.069702 85.0 179.108597 24.0 180.039398 50.0 180.0672 41.0 181.086807 11.0 184.040207 71.0 191.018997 11.0 197.118698 36.0 203.002197 10.0 212.985901 133.0 215.001404 736.0 215.081802 12.0 215.129395 25.0 216.004807 35.0 241.1091 37.0 258.13681 25.0 258.991608 161.0 259.024597 18.0 259.1185 125.0 259.154297 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349578 PEPMASS=286.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.1028 Da; putative annotation: N/A; putative formula: C7H13N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:6302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349578 SCANS=28039 57.0331 29.0 59.012402 352.0 61.9869 33.0 71.012299 83.0 72.991699 23.0 73.027901 83.0 74.023201 752.0 74.962601 24.0 75.007103 105.0 85.0224 27.0 85.028 407.0 87.007004 45.0 89.022797 34.0 95.012199 137.0 96.968002 25.0 99.007103 139.0 101.518501 23.0 103.001999 83.0 110.939301 536.0 111.007797 26.0 113.022697 999.0 115.001503 28.0 116.927696 26.0 117.017502 63.0 124.005798 154.0 129.0177 56.0 131.080399 28.0 148.956604 86.0 167.105698 129.0 175.023193 182.0 183.911606 69.0 194.080307 84.0 203.989105 39.0 204.026794 38.0 207.911407 305.0 208.919205 37.0 211.095703 129.0 212.091003 516.0 212.113098 38.0 221.210098 40.0 224.127594 44.0 225.921997 209.0 227.022003 28.0 228.122604 81.0 241.073303 25.0 243.932297 127.0 267.932495 92.0 285.943604 97.0 286.127686 922.0 286.17041 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349579 PEPMASS=493.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.2559 Da; putative annotation: N/A; putative formula: C21H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349579 SCANS=28040 51.821602 39.0 57.033298 92.0 59.012501 178.0 71.012497 161.0 75.007301 469.0 79.877899 49.0 83.012604 59.0 85.027901 523.0 91.793198 58.0 95.012398 102.0 99.007301 68.0 113.0233 358.0 142.678299 64.0 173.531204 54.0 175.023895 65.0 208.876007 47.0 235.982697 52.0 305.4375 52.0 317.2117 711.0 344.630707 49.0 493.283295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349580 PEPMASS=222.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 73.0134 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000poole_4_01_14268:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349580 SCANS=28041 41.5019 111.0 41.997299 314.0 44.9977 94.0 57.0345 93.0 59.0135 695.0 65.014801 98.0 70.012199 132.0 71.013397 690.0 71.148499 59.0 78.9189 120.0 80.965698 456.0 89.023697 999.0 91.055702 111.0 96.959999 132.0 99.926498 66.0 99.985001 167.0 100.040497 71.0 100.926003 73.0 101.024002 57.0 108.0457 73.0 121.0298 103.0 126.011299 101.0 126.904701 73.0 129.021103 89.0 130.925797 123.0 132.047501 86.0 136.0401 79.0 140.9785 61.0 141.021896 73.0 149.027893 83.0 149.045502 135.0 156.945007 64.0 157.040207 106.0 164.086594 59.0 167.059601 74.0 173.048706 76.0 174.952103 88.0 179.018997 108.0 179.039993 69.0 187.023895 83.0 193.0961 73.0 194.091797 64.0 195.033493 89.0 196.132294 61.0 220.765305 88.0 221.0522 64.0 221.152206 108.0 221.180496 93.0 222.044601 86.0 222.079605 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349581 PEPMASS=427.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 246.1101 Da; putative annotation: N/A; putative formula: C11H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A7_Peach_Peach1:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349581 SCANS=28042 55.018002 20.0 57.033901 26.0 59.010601 14.0 59.013302 302.0 60.0144 15.0 68.995003 33.0 69.044998 20.0 71.013199 379.0 71.677299 13.0 73.028702 192.0 78.958603 23.0 81.949997 16.0 83.013603 84.0 85.028999 219.0 87.0084 36.0 89.0243 91.0 96.9562 20.0 97.029602 25.0 99.008499 40.0 101.024399 533.0 101.060898 262.0 112.986 74.0 113.024498 172.0 113.061203 24.0 115.076401 349.0 119.035004 27.0 125.061501 63.0 125.097298 264.0 126.101402 91.0 129.018707 20.0 131.035294 26.0 143.070999 39.0 159.030197 39.0 161.046494 147.0 163.061996 20.0 181.072006 175.0 199.216507 19.0 201.111801 149.0 202.117599 83.0 249.134003 999.0 249.160706 31.0 297.918488 19.0 325.114807 41.0 343.122589 28.0 381.173492 662.0 427.187195 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349582 PEPMASS=799.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 620.2501 Da; putative annotation: N/A; putative formula: C34H44N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349582 SCANS=28043 50.686401 90.0 51.749699 82.0 53.380901 74.0 54.207298 74.0 59.014099 999.0 71.014099 392.0 73.0299 558.0 83.014297 97.0 89.024902 390.0 99.179497 78.0 101.024902 681.0 110.854897 84.0 113.025299 227.0 114.636902 76.0 119.035896 161.0 161.046997 110.0 179.057602 113.0 205.125107 256.0 249.115097 183.0 271.09491 104.0 276.249115 84.0 286.892914 92.0 451.154999 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349583 PEPMASS=732.534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 553.4776 Da; putative annotation: N/A; putative formula: C37H64NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349583 SCANS=28044 54.439499 127.0 59.012299 999.0 71.0121 531.0 73.145897 130.0 85.027901 220.0 86.312599 143.0 89.022903 959.0 101.022697 548.0 102.208199 150.0 112.9842 372.0 113.022697 354.0 119.033501 619.0 122.498596 153.0 138.835495 142.0 169.621597 165.0 179.054993 174.0 239.810898 143.0 337.348206 442.0 438.396515 718.0 461.924896 176.0 507.008087 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349584 PEPMASS=197.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 27.0211 Da; putative annotation: N/A; putative formula: HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_100_tech2-neg:scan:20938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349584 SCANS=28045 99.052101 31.0 115.172401 106.0 124.9356 76.0 126.346001 16.0 129.053497 56.0 132.5755 34.0 133.181107 28.0 136.995193 20.0 139.029404 19.0 140.001907 73.0 151.116302 68.0 153.056503 999.0 154.076797 93.0 154.775208 49.0 167.044205 41.0 168.990799 39.0 170.035507 160.0 178.082397 58.0 179.127502 169.0 180.052704 28.0 181.123703 145.0 182.107803 153.0 197.179993 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349585 PEPMASS=1477.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(18:1_16:0) - (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphinic acid (delta mass: 760.8534 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DG1-1:scan:4014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349585 SCANS=28046 204.176605 23.0 213.077103 22.0 249.583496 22.0 253.217499 135.0 254.220993 37.0 255.233597 178.0 256.236908 28.0 281.249115 999.0 282.251801 349.0 283.256287 37.0 283.264008 81.0 284.267303 23.0 290.088593 30.0 334.123993 20.0 357.091492 21.0 446.961792 25.0 452.276398 33.0 498.585999 22.0 687.546204 35.0 699.288025 27.0 700.530518 27.0 716.52533 144.0 717.529114 99.0 744.552979 32.0 745.557373 25.0 943.573975 25.0 961.868103 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349586 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:5756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349586 SCANS=28047 55.1031 20.0 57.5186 21.0 80.472099 26.0 84.6623 29.0 87.5495 26.0 96.146004 30.0 119.050003 31.0 135.045197 55.0 144.221405 28.0 146.717102 28.0 163.039795 315.0 164.043503 62.0 165.055603 168.0 173.024506 60.0 179.348999 28.0 191.034698 999.0 192.030197 30.0 192.0383 119.0 209.046005 33.0 226.851395 26.0 235.024796 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349587 PEPMASS=402.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Val-Leu (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349587 SCANS=28048 63.943298 10.0 71.012604 19.0 73.039398 64.0 74.023499 20.0 84.007896 16.0 86.023499 15.0 87.055099 11.0 88.0392 41.0 91.8004 13.0 101.034302 36.0 114.055 16.0 115.002602 11.0 116.070702 24.0 125.070999 17.0 126.055099 16.0 127.0868 23.0 128.034195 38.0 129.102402 22.0 130.086304 999.0 138.054993 51.0 140.070602 14.0 143.045105 10.0 143.118103 19.0 155.081497 87.0 168.089798 16.0 169.097504 11.0 183.076401 26.0 185.165207 305.0 197.128601 10.0 199.108398 16.0 211.144196 23.0 229.155701 105.0 238.156006 21.0 241.1194 11.0 242.187103 192.0 256.167511 11.0 270.181885 19.0 286.177399 188.0 314.171997 106.0 330.20401 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349588 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 106.0992 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_111:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349588 SCANS=28049 199.216797 12.0 221.199203 17.0 282.982605 14.0 285.353088 26.0 289.223297 14.0 309.479889 12.0 311.063202 16.0 315.377014 49.0 320.895905 12.0 323.002106 11.0 325.26001 14.0 327.251892 20.0 331.238892 14.0 340.938385 25.0 343.308411 34.0 345.189301 14.0 358.667908 22.0 359.21521 44.0 361.199493 11.0 363.139191 12.0 371.168701 18.0 373.362091 19.0 375.021912 17.0 377.232605 15.0 385.089386 64.0 386.914215 32.0 393.213196 18.0 401.259399 11.0 403.197296 199.0 411.077515 55.0 415.147797 58.0 417.245697 24.0 419.2258 32.0 429.124207 275.0 431.198212 19.0 432.958008 17.0 445.129486 63.0 447.190002 999.0 448.042511 23.0 453.096313 49.0 455.006012 127.0 459.109192 113.0 468.662415 11.0 473.143402 504.0 474.478912 11.0 482.525299 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349589 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 6.9931 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_retest_neg_Mix_50:scan:7919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349589 SCANS=28050 53.379299 64.0 59.012402 76.0 71.048698 309.0 73.0392 999.0 84.100403 63.0 96.3983 69.0 100.033401 68.0 108.048698 66.0 114.947899 88.0 115.0392 187.0 115.0755 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349590 PEPMASS=827.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.2129 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098397_n:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349590 SCANS=28051 54.435699 59.0 55.785999 59.0 59.012402 86.0 59.810799 68.0 63.390202 60.0 64.488899 65.0 71.012299 157.0 72.875397 70.0 73.028 72.0 87.0075 75.0 89.022903 258.0 96.958702 999.0 99.007202 75.0 101.023201 215.0 103.4916 71.0 107.189903 71.0 113.022797 229.0 118.1651 77.0 119.033897 82.0 139.607498 81.0 143.034393 98.0 159.097595 75.0 161.044601 183.0 179.054901 174.0 210.682999 69.0 235.341904 67.0 330.075287 87.0 623.132812 80.0 661.30719 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349591 PEPMASS=695.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 534.358 Da; putative annotation: N/A; putative formula: C25H46N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349591 SCANS=28052 54.3591 16.0 59.0126 33.0 68.994301 15.0 69.2286 14.0 69.7687 13.0 71.012604 174.0 73.028198 68.0 85.028198 63.0 89.023102 21.0 99.007797 47.0 101.0233 201.0 106.721397 16.0 112.984703 69.0 113.023598 105.0 126.997803 15.0 143.035004 20.0 159.029404 53.0 161.044693 196.0 202.899994 14.0 295.106995 19.0 487.350311 15.0 605.406494 98.0 649.397522 999.0 695.398926 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349592 PEPMASS=395.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 216.0459 Da; putative annotation: N/A; putative formula: C9H12O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349592 SCANS=28053 57.034599 774.0 58.823898 72.0 59.013901 999.0 63.451698 74.0 64.007103 82.0 65.865898 80.0 71.014 222.0 85.029701 87.0 85.231903 97.0 89.0242 180.0 99.045403 581.0 101.024498 227.0 125.024696 323.0 161.046005 137.0 168.942001 77.0 213.026703 97.0 239.583206 88.0 251.081696 339.0 263.116791 88.0 304.819794 125.0 377.149292 96.0 395.150299 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349593 PEPMASS=689.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 514.4257 Da; putative annotation: N/A; putative formula: C31H54N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349593 SCANS=28054 55.341702 31.0 57.789001 29.0 58.067299 34.0 59.012798 239.0 64.9776 33.0 67.083099 34.0 71.012802 243.0 72.992104 66.0 73.825699 36.0 75.007797 302.0 80.712196 39.0 85.028397 301.0 87.007698 89.0 89.0233 41.0 95.012802 76.0 99.007797 103.0 101.023399 35.0 107.421898 33.0 113.023499 581.0 117.018402 40.0 120.889198 40.0 126.037399 31.0 126.978302 35.0 129.018295 50.0 151.987198 32.0 173.117706 999.0 174.121399 58.0 175.0242 75.0 176.265305 47.0 201.903 32.0 211.607407 98.0 249.061493 53.0 255.232895 118.0 283.264587 340.0 284.268097 64.0 325.862488 34.0 423.187012 70.0 494.19339 36.0 517.15979 36.0 568.802612 46.0 612.394226 39.0 636.581116 36.0 689.4505 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349594 PEPMASS=343.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 164.1206 Da; putative annotation: N/A; putative formula: C11H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C1_Peach_Peach2:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349594 SCANS=28055 57.033798 71.0 59.0131 427.0 71.012901 333.0 72.992401 27.0 73.029099 54.0 81.0336 46.0 83.049896 81.0 85.028702 83.0 89.024002 377.0 95.050301 28.0 97.065697 60.0 99.0448 47.0 101.024498 132.0 109.0662 26.0 111.081596 58.0 113.024399 126.0 113.097504 55.0 115.075996 88.0 119.034798 65.0 123.0821 64.0 125.097 131.0 129.092194 27.0 137.098007 60.0 139.1129 467.0 141.091797 105.0 143.035095 56.0 149.096603 27.0 153.091599 52.0 155.107101 87.0 161.046295 27.0 169.087708 27.0 171.102997 226.0 179.054901 92.0 183.101807 146.0 185.118393 53.0 187.097504 236.0 195.103699 240.0 201.112106 999.0 209.118301 200.0 213.113495 65.0 225.115402 63.0 227.131195 50.0 238.995895 42.0 283.002106 54.0 307.191589 27.0 325.203186 47.0 343.121613 111.0 343.1763 180.0 343.212494 570.0 343.2547 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349595 PEPMASS=227.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 47.9978 Da; putative annotation: N/A; putative formula: C4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349595 SCANS=28056 58.004501 29.0 59.009499 31.0 59.012402 999.0 60.015598 71.0 61.016602 16.0 61.986801 52.0 71.008598 21.0 71.012398 514.0 72.015503 66.0 72.586098 13.0 72.9916 23.0 85.028099 173.0 89.023003 656.0 90.026398 63.0 91.026901 15.0 91.927597 17.0 95.012398 82.0 101.023102 180.0 102.026398 31.0 106.014503 60.0 107.010696 284.0 111.978897 13.0 113.023003 272.0 114.0261 25.0 117.015701 16.0 119.0336 216.0 120.037102 25.0 121.276299 14.0 123.007301 20.0 125.023201 61.0 127.0196 59.0 143.033997 26.0 147.026306 79.0 149.059204 19.0 153.006302 23.0 157.030197 26.0 161.044098 19.0 167.020096 26.0 169.030106 30.0 179.055298 65.0 179.737595 15.0 180.057404 15.0 183.004395 137.0 187.041702 84.0 188.454697 16.0 206.051697 19.0 207.047699 240.0 226.056793 20.0 226.994797 29.0 227.054794 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349596 PEPMASS=259.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 49.994 Da; putative annotation: N/A; putative formula: C2H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_26:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349596 SCANS=28057 56.3195 22.0 63.514301 21.0 63.978699 22.0 80.252602 25.0 85.935204 27.0 91.017601 38.0 102.042099 29.0 102.947197 148.0 103.673401 30.0 109.028 999.0 121.028198 79.0 123.0439 117.0 135.007599 43.0 139.038605 76.0 146.937393 258.0 149.022995 933.0 151.038803 118.0 174.998398 35.0 190.927399 53.0 191.055695 88.0 213.164703 26.0 259.030701 37.0 259.060791 696.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349597 PEPMASS=281.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acetylsalicylic acid (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349597 SCANS=28058 57.0331 71.0 59.0126 103.0 70.100998 18.0 70.584503 57.0 71.048798 43.0 75.007401 48.0 79.956001 36.0 93.033302 826.0 96.779297 31.0 96.9589 139.0 97.028397 29.0 122.0355 25.0 125.058701 32.0 129.905197 18.0 133.259399 21.0 134.156799 19.0 135.043701 999.0 135.079895 29.0 136.038498 30.0 137.042297 24.0 139.110596 19.0 145.064499 29.0 161.095306 89.0 165.090302 29.0 175.075394 45.0 179.033493 168.0 179.105804 25.0 194.080795 51.0 195.084503 83.0 208.005707 23.0 217.121597 34.0 223.024307 566.0 235.134293 23.0 237.149399 39.0 263.054901 43.0 263.129211 49.0 281.033203 36.0 281.066986 655.0 281.104004 79.0 281.138702 788.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349598 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 96.0578 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P9_NEG:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349598 SCANS=28059 58.605202 83.0 59.012501 236.0 69.032997 93.0 71.012398 233.0 72.991898 152.0 74.989799 815.0 89.004799 114.0 95.048798 142.0 120.080498 629.0 128.070404 118.0 136.990097 357.0 231.466507 94.0 249.160599 533.0 291.0849 142.0 291.108185 436.0 291.171295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349599 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 57.9256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1690_Ld1s_plus_ABX_spleen_P79_2_20200815040933:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349599 SCANS=28060 55.875 93.0 61.3993 92.0 70.274399 88.0 70.415199 241.0 75.683998 96.0 78.954697 698.0 96.538498 172.0 96.968597 225.0 112.984703 999.0 129.854599 87.0 136.931 283.0 140.957794 100.0 174.238403 94.0 176.893295 91.0 180.922302 631.0 180.973007 102.0 189.206696 87.0 196.894501 175.0 248.9095 536.0 259.021912 163.0 273.250397 103.0 301.510712 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349600 PEPMASS=745.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 584.5021 Da; putative annotation: N/A; putative formula: C36H72OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098355_n:scan:3287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349600 SCANS=28061 59.012299 83.0 71.012398 64.0 73.027901 41.0 83.0121 11.0 85.028099 35.0 89.022797 15.0 95.012199 21.0 99.007103 16.0 101.016403 13.0 101.022903 187.0 113.023003 131.0 161.044296 199.0 235.082108 34.0 239.237701 23.0 241.216904 999.0 255.232605 241.0 269.247314 11.0 461.312195 14.0 475.327789 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349601 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349601 SCANS=28062 57.033699 91.0 59.013 224.0 62.999901 65.0 70.516403 61.0 71.012703 154.0 72.992302 297.0 73.028603 251.0 75.007797 794.0 79.494904 60.0 79.956596 127.0 80.964203 288.0 83.049301 70.0 85.028503 255.0 87.007896 224.0 87.044296 113.0 97.028603 113.0 97.064301 68.0 99.007797 160.0 99.043999 141.0 101.0233 112.0 103.039299 81.0 107.0495 122.0 111.043999 80.0 113.024002 89.0 121.259804 79.0 125.060402 92.0 126.4897 66.0 127.040199 118.0 137.059906 124.0 138.056107 70.0 139.039597 139.0 139.075806 184.0 151.075897 116.0 169.086807 187.0 178.088806 64.0 185.096405 67.0 200.107193 99.0 225.688904 79.0 225.710297 94.0 259.104797 86.0 271.114807 77.0 303.136292 164.0 311.112213 188.0 315.097992 87.0 329.124298 480.0 347.084595 307.0 347.133698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349602 PEPMASS=627.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 448.1787 Da; putative annotation: N/A; putative formula: C29H24N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:4266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349602 SCANS=28063 59.0131 58.0 71.013298 71.0 89.0242 205.0 101.0243 62.0 113.0243 44.0 119.034897 70.0 143.034698 17.0 151.061203 58.0 161.0457 15.0 179.056107 112.0 313.113892 999.0 627.233582 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349603 PEPMASS=395.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citromycetin (delta mass: 106.0635 Da; putative annotation: N/A; putative formula: C5H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349603 SCANS=28064 135.140793 19.0 157.119797 11.0 191.293106 26.0 209.204498 19.0 215.113205 10.0 217.278305 12.0 219.137405 20.0 227.174103 11.0 242.963806 19.0 245.238403 34.0 262.178101 14.0 263.178192 115.0 271.340088 13.0 273.178497 22.0 275.135193 20.0 287.004608 15.0 289.037598 85.0 289.819 10.0 294.342285 14.0 296.765289 26.0 307.119202 205.0 315.037598 21.0 321.169189 26.0 332.228394 11.0 333.080292 225.0 349.140808 67.0 350.138611 54.0 351.110504 999.0 352.343292 13.0 359.233185 59.0 362.995392 25.0 365.237091 12.0 367.208191 12.0 372.639099 21.0 377.016388 611.0 377.740509 14.0 393.183502 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349604 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349604 SCANS=28065 55.017601 264.0 56.503201 68.0 62.382599 63.0 67.017601 83.0 68.189301 61.0 68.996803 412.0 69.376297 95.0 69.380402 312.0 89.347702 69.0 91.017403 59.0 93.033302 236.0 95.048798 123.0 96.7808 142.0 106.041298 125.0 109.027496 85.0 119.048599 150.0 121.027901 730.0 121.0644 999.0 122.035896 222.0 123.043701 260.0 133.027695 127.0 135.043594 98.0 136.931 90.0 137.022705 124.0 137.059006 87.0 147.044006 86.0 149.022705 109.0 150.031006 844.0 164.835007 474.0 164.894394 118.0 165.017593 178.0 165.030396 111.0 165.054398 813.0 165.090607 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349605 PEPMASS=825.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.3823 Da; putative annotation: 2,3,16,20,25-Pentahydroxycucurbita-5-ene-11,22-dione-3-O-glucoside; putative formula: C36H56O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349605 SCANS=28066 71.012398 796.0 72.9916 34.0 73.028099 301.0 75.007301 19.0 81.033203 23.0 83.012398 220.0 85.028099 300.0 87.007401 96.0 89.023003 706.0 95.012398 84.0 97.028099 82.0 99.007401 72.0 99.0438 20.0 101.023003 999.0 107.048897 40.0 111.007202 22.0 113.023102 541.0 115.038597 16.0 119.0336 240.0 119.042198 13.0 125.023201 107.0 131.033707 63.0 143.033798 152.0 149.044403 28.0 151.039001 63.0 155.033798 12.0 159.028397 16.0 161.023804 11.0 161.044403 138.0 179.055206 160.0 203.055405 27.0 221.065994 22.0 575.355896 17.0 719.399719 52.0 737.41217 272.0 779.422913 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349606 PEPMASS=531.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.26 Da; putative annotation: N/A; putative formula: C25H36O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:12479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349606 SCANS=28067 52.693199 84.0 59.0131 365.0 62.705299 97.0 64.676598 86.0 65.465599 89.0 67.4338 83.0 71.013298 278.0 73.028999 205.0 75.008202 139.0 85.028999 183.0 89.024002 341.0 93.415497 119.0 99.008598 140.0 101.0242 626.0 107.197502 97.0 112.985497 190.0 113.024498 227.0 119.034897 211.0 122.9142 112.0 128.406403 127.0 136.034698 107.0 138.406998 127.0 140.218307 106.0 143.035202 134.0 146.938095 116.0 148.874802 101.0 151.141602 105.0 161.045197 149.0 169.014603 149.0 174.955902 261.0 190.928299 211.0 193.246796 119.0 211.019897 123.0 230.320496 124.0 248.6875 113.0 265.181305 168.0 275.202087 117.0 293.212097 999.0 294.215698 415.0 317.211914 205.0 361.559387 128.0 373.028809 126.0 391.869812 125.0 471.802612 118.0 503.792389 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349607 PEPMASS=489.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 296.1231 Da; putative annotation: N/A; putative formula: C11H16N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349607 SCANS=28068 59.013302 62.0 63.815498 10.0 70.827698 11.0 71.013397 178.0 83.014 12.0 85.029198 38.0 89.024101 87.0 95.049797 19.0 101.024399 94.0 113.024597 105.0 119.035004 30.0 121.0662 29.0 133.065598 29.0 135.082199 13.0 139.076706 29.0 143.033997 18.0 151.076508 110.0 159.030197 14.0 161.046005 23.0 161.058197 64.0 169.086899 27.0 183.065399 71.0 189.054092 13.0 197.081497 15.0 205.048096 303.0 215.092804 34.0 217.048096 29.0 219.063507 18.0 223.058502 65.0 237.0746 32.0 240.748398 13.0 297.094513 37.0 313.129089 80.0 357.119598 55.0 367.100891 25.0 375.128601 33.0 377.145508 39.0 389.144409 129.0 399.127014 999.0 407.155304 199.0 411.126801 79.0 429.137604 546.0 443.1185 15.0 489.1586 678.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349608 PEPMASS=784.587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 605.5307 Da; putative annotation: N/A; putative formula: C37H71N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349608 SCANS=28069 59.012699 148.0 71.012703 108.0 87.007797 15.0 89.023399 274.0 101.023598 155.0 113.023697 82.0 119.034302 144.0 131.034805 23.0 143.0345 43.0 149.045105 18.0 161.045197 46.0 179.056 122.0 253.217499 21.0 281.248108 180.0 282.25119 25.0 283.264191 39.0 284.267212 25.0 295.263611 202.0 309.279388 465.0 311.295013 16.0 312.299103 13.0 323.295013 374.0 337.310913 13.0 341.305298 18.0 478.292389 26.0 492.308807 27.0 502.334412 11.0 604.568115 255.0 622.579773 36.0 697.477905 11.0 784.61377 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349609 PEPMASS=305.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 144.1512 Da; putative annotation: N/A; putative formula: C5H16N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349609 SCANS=28070 55.0182 104.0 57.033901 52.0 58.0051 13.0 59.0131 843.0 71.013199 501.0 72.9925 44.0 73.024696 12.0 73.0289 301.0 83.013397 184.0 83.018097 12.0 85.023804 12.0 85.029099 353.0 86.000397 35.0 87.008202 29.0 89.024002 117.0 95.013496 31.0 97.029099 12.0 99.008598 116.0 101.0242 999.0 113.024498 219.0 119.035004 47.0 125.024498 12.0 143.034698 19.0 159.029602 35.0 161.045502 94.0 213.149307 24.0 305.196991 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349610 PEPMASS=385.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 44.0411 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:9956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349610 SCANS=28071 59.013199 306.0 71.013298 279.0 74.2015 53.0 77.723801 47.0 79.507599 57.0 83.049797 96.0 84.009903 45.0 89.0242 227.0 91.912102 51.0 97.632202 47.0 101.024399 204.0 111.045097 72.0 112.985901 204.0 113.024803 169.0 119.035202 71.0 128.278793 51.0 135.117905 247.0 159.117996 138.0 161.097504 213.0 177.128494 102.0 179.107605 999.0 180.111404 127.0 191.769806 63.0 193.123703 125.0 203.107895 531.0 211.074402 115.0 216.092804 58.0 221.118607 207.0 222.104095 54.0 223.097397 350.0 224.1008 77.0 248.367905 54.0 277.001312 55.0 281.755188 51.0 309.346985 52.0 321.078308 52.0 340.095886 70.0 341.111389 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349611 PEPMASS=265.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 54.1043 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg1_BR2:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349611 SCANS=28072 51.461899 74.0 53.193001 73.0 58.530602 73.0 63.580799 72.0 66.763496 72.0 71.105904 78.0 78.503601 82.0 86.731598 73.0 94.782501 85.0 97.267998 274.0 114.6539 89.0 116.656601 75.0 123.6437 72.0 150.845398 74.0 190.847 84.0 219.174896 999.0 219.323593 212.0 221.179398 84.0 265.147705 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349612 PEPMASS=360.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 101.9523 Da; putative annotation: N/A; putative formula: CH-2N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11082018-3:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349612 SCANS=28073 78.959999 999.0 81.644302 59.0 81.775703 59.0 88.0392 59.0 96.973297 333.0 97.188904 59.0 100.941597 59.0 110.030197 59.0 112.038399 59.0 117.880302 59.0 123.969704 59.0 135.649902 59.0 138.989807 59.0 143.108994 59.0 147.365402 59.0 149.023804 59.0 158.928406 59.0 166.084793 59.0 168.997406 59.0 175.954895 59.0 180.902802 59.0 198.177902 59.0 198.9198 274.0 202.974106 59.0 208.936096 59.0 211.012405 59.0 216.9263 196.0 233.723007 59.0 240.925507 137.0 243.586304 59.0 259.030304 137.0 262.08139 59.0 270.877106 59.0 288.954498 59.0 315.033203 59.0 317.951385 59.0 329.164398 59.0 342.946594 137.0 360.972595 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349613 PEPMASS=386.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 45.8305 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098423_n:scan:95 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349613 SCANS=28074 52.710201 32.0 58.2159 38.0 59.012299 143.0 59.8885 36.0 71.012299 167.0 73.028 47.0 89.023003 309.0 91.884903 43.0 92.926697 230.0 96.958801 83.0 101.023201 212.0 113.023201 158.0 119.0336 117.0 136.290894 43.0 150.945496 63.0 158.3936 46.0 158.977707 123.0 161.044907 90.0 164.935196 83.0 166.931503 189.0 174.955795 93.0 176.899399 271.0 179.055206 232.0 182.9077 56.0 184.123703 51.0 221.066498 110.0 232.922607 155.0 234.859207 314.0 234.918198 328.0 248.899002 60.0 250.897903 93.0 254.8573 79.0 260.873199 999.0 268.484711 51.0 302.846588 52.0 318.833496 338.0 341.109711 156.0 358.671295 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349614 PEPMASS=896.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:5 (delta mass: 132.046 Da; putative annotation: N/A; putative formula: C4H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349614 SCANS=28075 52.780499 27.0 60.182301 33.0 66.723297 28.0 73.337799 29.0 78.958702 47.0 79.615097 27.0 134.525101 29.0 140.011703 76.0 152.995605 84.0 169.3965 32.0 178.287201 43.0 185.837296 32.0 196.037598 70.0 255.233704 36.0 259.243408 87.0 281.248993 679.0 303.201996 20.0 303.233398 999.0 527.592773 32.0 764.526428 53.0 787.40387 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349615 PEPMASS=439.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 290.2975 Da; putative annotation: N/A; putative formula: C21H38) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5D_neg:scan:4619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349615 SCANS=28076 57.0336 34.0 57.061001 31.0 59.012901 191.0 65.232002 31.0 68.994797 71.0 71.012901 121.0 75.007698 78.0 108.989799 43.0 112.984497 167.0 141.546097 34.0 142.318497 43.0 146.045105 41.0 160.256302 39.0 180.318604 39.0 266.987091 42.0 286.993713 39.0 302.647491 34.0 303.269012 76.0 303.302887 52.0 307.301514 52.0 316.98349 157.0 367.323303 164.0 377.34079 42.0 378.979187 52.0 379.320587 215.0 380.320709 52.0 381.336914 106.0 395.287292 34.0 397.314697 108.0 403.318787 184.0 404.326996 54.0 421.332611 412.0 422.334686 107.0 438.984406 36.0 439.342896 999.0 439.407715 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349616 PEPMASS=625.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 284.2753 Da; putative annotation: N/A; putative formula: C18H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349616 SCANS=28077 43.014599 53.0 59.009998 53.0 71.0131 62.0 73.033401 125.0 83.017799 62.0 89.021896 125.0 97.022598 62.0 101.017799 249.0 102.023201 53.0 113.022003 53.0 115.042 53.0 119.037399 62.0 120.040802 53.0 126.023201 53.0 143.032196 187.0 144.035706 53.0 161.041 999.0 161.551407 53.0 162.052002 62.0 163.053604 62.0 173.035995 53.0 179.054993 311.0 180.700394 53.0 181.057693 62.0 184.853806 53.0 200.517502 53.0 210.966705 53.0 221.064407 53.0 241.026794 53.0 263.067688 125.0 281.074493 62.0 283.253387 53.0 323.098907 53.0 325.036804 53.0 341.093903 53.0 625.132629 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349617 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 148.0894 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S56_neg_1:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349617 SCANS=28078 53.727901 52.0 57.033699 55.0 59.012798 181.0 71.0131 90.0 72.800903 59.0 73.028503 115.0 79.956802 58.0 80.9645 65.0 83.049202 58.0 85.028801 160.0 87.007896 112.0 87.043999 76.0 97.028603 75.0 99.044098 139.0 100.766502 74.0 101.023201 83.0 109.065201 56.0 111.044701 148.0 113.024101 65.0 121.064499 65.0 123.044403 119.0 124.250801 62.0 127.038902 101.0 129.426193 61.0 135.044403 92.0 135.080902 91.0 137.059799 137.0 139.039505 87.0 149.060104 126.0 151.076202 94.0 153.054993 77.0 155.071396 61.0 165.055099 70.0 165.092407 75.0 177.055603 82.0 179.070297 78.0 181.086502 57.0 207.069 63.0 207.103195 77.0 220.632294 181.0 223.087204 999.0 263.174988 57.0 269.098694 102.0 295.119202 82.0 313.091492 300.0 313.129395 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349618 PEPMASS=690.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 187.2813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097164_n:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349618 SCANS=28079 52.1591 119.0 56.1716 132.0 59.012402 999.0 62.084499 119.0 62.496201 117.0 69.697197 141.0 71.012299 455.0 77.987503 131.0 86.6166 142.0 89.022903 739.0 90.065399 136.0 101.023003 683.0 113.015602 142.0 113.023201 446.0 115.335701 133.0 119.033501 401.0 125.096703 238.0 140.106201 167.0 180.475494 146.0 186.277298 167.0 577.670715 199.0 644.440613 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349619 PEPMASS=428.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 234.054 Da; putative annotation: N/A; putative formula: C13H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349619 SCANS=28080 57.035198 23.0 59.0158 108.0 71.014999 39.0 73.030701 20.0 85.028999 35.0 89.024696 319.0 91.056602 22.0 101.024696 73.0 108.047501 16.0 148.031204 56.0 148.072403 28.0 149.044495 42.0 150.092606 238.0 161.045105 29.0 167.109604 49.0 194.080994 999.0 195.083801 43.0 204.144608 44.0 208.0961 532.0 233.054794 93.0 236.095001 135.0 248.097107 36.0 428.157593 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349620 PEPMASS=248.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-4-(trifluoromethyl)benzoic acid (delta mass: 43.9854 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16489_NEG:scan:6332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349620 SCANS=28081 87.565598 98.0 87.571198 96.0 92.9953 105.0 112.985802 637.0 114.059799 86.0 116.996101 397.0 127.181602 90.0 130.9935 202.0 144.991104 89.0 164.996597 758.0 168.990402 177.0 180.992004 156.0 181.008499 133.0 182.987701 113.0 185.004303 352.0 188.997696 368.0 205.009293 169.0 208.985901 196.0 209.003693 135.0 228.990906 999.0 248.974899 737.0 248.9991 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349621 PEPMASS=249.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 70.0793 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349621 SCANS=28082 55.019199 120.0 57.034901 65.0 57.134899 13.0 58.991798 31.0 59.014099 954.0 68.996101 91.0 69.035301 16.0 71.014198 553.0 73.0298 382.0 83.014099 175.0 85.0298 392.0 85.036301 17.0 86.001503 19.0 87.009102 25.0 87.081802 19.0 89.025002 53.0 95.014397 46.0 95.7239 11.0 99.009399 89.0 101.017799 17.0 101.024803 999.0 111.009399 22.0 112.986099 401.0 113.024902 337.0 113.034599 24.0 119.050797 66.0 129.020294 26.0 143.036301 20.0 144.030701 14.0 145.030396 36.0 152.979401 13.0 154.862503 15.0 154.974503 301.0 158.924103 22.0 159.030899 55.0 161.046097 137.0 163.040497 73.0 174.918701 105.0 176.935104 46.0 192.929794 544.0 192.952301 23.0 202.913895 81.0 220.924606 364.0 249.079895 53.0 249.132095 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349622 PEPMASS=411.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 232.1315 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_3:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349622 SCANS=28083 57.0308 11.0 59.010101 999.0 71.009598 158.0 73.025101 178.0 76.080002 10.0 79.952797 19.0 80.960602 21.0 83.009201 50.0 85.024696 48.0 89.0196 53.0 92.300201 20.0 95.035698 11.0 95.446198 13.0 101.019096 244.0 110.370697 10.0 113.018799 117.0 119.029099 27.0 131.028198 14.0 137.090897 49.0 148.741806 11.0 149.038193 44.0 161.038803 89.0 221.058197 19.0 225.1035 16.0 229.088898 15.0 243.109406 13.0 254.782196 12.0 329.10199 17.0 411.073212 20.0 411.126312 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349623 PEPMASS=1128.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 920.9896 Da; putative annotation: N/A; putative formula: C63H124N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_BG9_01_3287:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349623 SCANS=28084 93.033302 287.0 109.015602 57.0 135.0439 248.0 135.587906 13.0 136.044006 45.0 136.998596 36.0 137.024307 999.0 138.027496 63.0 153.211502 11.0 179.036301 129.0 181.340103 22.0 207.031799 100.0 229.014893 36.0 283.062286 74.0 323.970215 59.0 489.0867 35.0 586.98407 44.0 713.211609 24.0 806.025879 30.0 866.094604 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349624 PEPMASS=484.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 61.0241 Da; putative annotation: N/A; putative formula: H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349624 SCANS=28085 50.225201 14.0 57.161301 17.0 59.013199 238.0 60.016499 22.0 61.987801 140.0 65.289497 15.0 67.060097 17.0 69.647598 19.0 71.013298 118.0 72.016602 17.0 73.028702 27.0 80.916397 639.0 83.049896 276.0 84.0532 62.0 85.029198 30.0 93.034401 48.0 101.024399 80.0 104.0186 17.0 106.966599 17.0 109.029297 247.0 110.033203 82.0 111.045097 345.0 112.048599 128.0 113.024498 68.0 119.989403 17.0 121.029503 37.0 123.045197 684.0 124.048401 304.0 137.024307 214.0 138.027603 82.0 155.035004 494.0 156.038498 195.0 161.045807 275.0 162.048996 87.0 234.390396 17.0 285.098206 57.0 286.101288 69.0 317.087585 47.0 318.091705 80.0 423.128693 86.0 424.133514 999.0 484.073914 46.0 484.156311 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349625 PEPMASS=575.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 230.0397 Da; putative annotation: N/A; putative formula: C5H6N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349625 SCANS=28086 57.033901 90.0 80.788399 48.0 85.996101 48.0 89.023804 60.0 91.912498 92.0 100.167 49.0 101.046097 45.0 101.666199 52.0 112.985497 205.0 113.0243 58.0 121.029503 146.0 123.008797 85.0 124.022301 58.0 125.0243 422.0 126.267799 50.0 130.214294 48.0 143.776398 53.0 150.719696 54.0 165.055496 958.0 166.059097 133.0 168.0065 101.0 169.014099 837.0 170.016907 65.0 179.071198 999.0 180.074799 81.0 187.037796 64.0 190.521301 54.0 201.053497 227.0 216.277405 62.0 233.043198 105.0 276.300995 48.0 280.765808 58.0 285.720215 62.0 300.998688 140.0 307.026489 67.0 336.530304 58.0 345.134491 134.0 349.09021 193.0 363.106293 312.0 364.110504 70.0 367.116486 93.0 495.490997 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349626 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Methyl-3,4,6,10b-tetrahydro-2H-pyrano[3,2-c]isochromene-4a,7,9-triol (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349626 SCANS=28087 89.487396 34.0 103.540001 36.0 111.803299 34.0 122.036003 69.0 135.044296 469.0 136.052597 44.0 137.060196 152.0 165.054901 999.0 179.072601 47.0 181.122803 169.0 193.086304 94.0 223.097504 570.0 233.082596 51.0 257.118713 88.0 301.107605 106.0 306.724091 33.0 347.149689 108.0 359.526794 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349627 PEPMASS=501.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 173.9403 Da; putative annotation: N/A; putative formula: C2H-1N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:9143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349627 SCANS=28088 52.494999 68.0 53.875 63.0 55.7388 72.0 55.8587 70.0 57.660702 65.0 60.1591 63.0 71.005402 71.0 79.380501 70.0 82.192902 74.0 83.049797 280.0 91.913002 85.0 111.8554 71.0 121.029602 333.0 129.955597 71.0 136.796799 79.0 169.590103 76.0 175.456406 83.0 176.558105 84.0 184.394104 76.0 202.858597 87.0 205.086807 377.0 206.0905 135.0 224.017197 91.0 266.705902 94.0 272.028992 81.0 300.027313 999.0 301.03299 292.0 302.036499 115.0 311.128815 141.0 312.131989 455.0 313.135101 144.0 327.124603 120.0 385.997986 76.0 433.077698 318.0 434.080688 119.0 442.53009 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349628 PEPMASS=475.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349628 SCANS=28089 59.012501 41.0 71.012497 31.0 85.028 11.0 89.023003 61.0 101.023102 36.0 113.023102 26.0 119.033699 28.0 133.028305 86.0 135.0439 94.0 137.023102 12.0 151.038895 68.0 151.059494 21.0 161.0233 999.0 179.033997 139.0 221.045395 22.0 251.055801 16.0 253.071594 11.0 281.066498 31.0 313.0896 14.0 475.145386 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349629 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzenemethanol (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349629 SCANS=28090 72.991402 37.0 108.020103 28.0 109.028 24.0 123.043701 63.0 135.043793 93.0 137.023102 69.0 138.030899 999.0 151.038803 26.0 153.054398 14.0 179.033997 35.0 182.021103 16.0 197.044601 57.0 197.0802 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349630 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 61.0465 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H7:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349630 SCANS=28091 57.487099 82.0 59.0131 709.0 59.611 74.0 65.623398 81.0 66.265999 79.0 71.013298 421.0 78.050102 92.0 89.024002 999.0 91.745903 102.0 94.1689 106.0 101.024101 502.0 113.024902 324.0 119.035202 416.0 134.852295 97.0 178.4133 98.0 202.910904 98.0 224.506393 101.0 258.408112 110.0 265.760498 107.0 311.129608 385.0 461.871185 113.0 499.930206 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349631 PEPMASS=503.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B11:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349631 SCANS=28092 56.187698 34.0 57.033901 889.0 59.010399 58.0 59.013199 933.0 69.6492 42.0 71.013298 159.0 73.028801 80.0 85.029198 69.0 99.044998 999.0 101.0242 344.0 113.024696 93.0 116.928497 678.0 125.0243 365.0 130.431793 49.0 137.970703 42.0 161.045898 80.0 174.932007 44.0 178.045303 43.0 226.724594 45.0 315.596985 48.0 357.128296 56.0 359.137299 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349632 PEPMASS=181.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 18.0159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349632 SCANS=28093 59.012299 65.0 71.012199 22.0 83.023499 42.0 92.992302 67.0 93.033096 19.0 93.069298 31.0 95.048599 17.0 108.020203 14.0 109.028 123.0 109.0644 25.0 112.9842 128.0 119.048798 16.0 121.028099 103.0 122.035896 38.0 123.044098 12.0 135.043793 16.0 136.9823 266.0 137.023499 43.0 137.059494 796.0 138.054398 35.0 138.063995 38.0 148.014694 11.0 149.022598 17.0 151.002304 16.0 151.038498 11.0 152.916107 53.0 153.054398 12.0 163.038895 103.0 166.026001 999.0 167.029297 41.0 180.908707 11.0 180.923004 20.0 180.972504 44.0 180.989395 21.0 181.013306 33.0 181.049606 586.0 181.0849 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349633 PEPMASS=365.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 186.1251 Da; putative annotation: N/A; putative formula: C10H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349633 SCANS=28094 52.5368 90.0 59.012501 999.0 61.6483 89.0 66.856598 90.0 70.174698 111.0 70.178001 332.0 71.012398 369.0 73.028 93.0 89.023003 208.0 90.426399 99.0 101.022903 238.0 113.611298 85.0 119.033997 125.0 125.273598 87.0 139.738205 119.0 161.044495 101.0 236.624207 99.0 271.072205 116.0 365.136597 113.0 365.180908 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349634 PEPMASS=557.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 328.0671 Da; putative annotation: N/A; putative formula: C12H26P2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_E1-E12_NEG:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349634 SCANS=28095 78.958603 639.0 96.969101 460.0 134.0466 91.0 138.979507 25.0 150.979507 77.0 158.924698 256.0 173.520004 17.0 174.979507 23.0 176.935303 43.0 192.989899 77.0 211.000595 116.0 230.945694 92.0 272.956299 149.0 290.966797 39.0 328.044312 69.0 346.05481 999.0 408.010406 166.0 426.019897 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349635 PEPMASS=383.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 204.1723 Da; putative annotation: N/A; putative formula: C12H20N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349635 SCANS=28096 53.536701 64.0 55.0182 87.0 59.012901 766.0 59.048 81.0 71.0131 734.0 73.028801 200.0 77.098503 75.0 83.013397 131.0 85.028999 185.0 89.023903 351.0 91.888802 88.0 101.0242 715.0 113.024399 314.0 119.035202 189.0 146.335999 77.0 161.046005 188.0 279.560486 83.0 302.385101 89.0 312.861603 81.0 383.228485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349636 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol-6-phosphate (delta mass: 80.1589 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:03_QC_st_1:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349636 SCANS=28097 59.013699 27.0 64.928703 21.0 69.034599 26.0 70.700104 28.0 72.280403 24.0 78.956902 27.0 78.959 296.0 80.369003 22.0 96.969597 636.0 97.029099 25.0 99.008598 32.0 102.122299 24.0 102.863297 23.0 109.065804 34.0 114.163803 24.0 122.037399 33.0 151.076294 70.0 151.396301 24.0 163.112793 44.0 171.102798 94.0 181.123398 70.0 191.143906 40.0 197.118607 30.0 199.134094 145.0 201.1129 32.0 207.102707 80.0 220.235703 27.0 221.1185 33.0 225.113403 190.0 233.888794 23.0 235.134094 311.0 243.123795 999.0 251.128296 34.0 253.144608 275.0 261.043793 53.0 287.165497 55.0 305.032715 23.0 305.175598 100.0 323.186096 112.0 338.67691 24.0 341.196808 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349637 PEPMASS=447.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 285.2384 Da; putative annotation: N/A; putative formula: C11H27N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_C2_59:scan:3816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349637 SCANS=28098 55.729801 63.0 57.7066 67.0 60.517601 68.0 68.994904 763.0 69.9814 69.0 112.985397 999.0 122.8461 74.0 124.016701 75.0 138.257599 78.0 144.002502 73.0 345.142792 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349638 PEPMASS=827.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.3279 Da; putative annotation: 14,16,17,20-Tetrahydroxy-1,26-dioxo-22,26-epoxyergosta-5,24-dien-3-yl .beta.-D-glucopyranoside; putative formula: C34H48O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349638 SCANS=28099 59.012699 569.0 60.903301 31.0 71.012703 417.0 71.014702 48.0 73.028397 102.0 83.012703 51.0 85.028297 123.0 89.0233 540.0 89.463699 31.0 97.028099 54.0 101.023201 685.0 101.026703 53.0 103.0392 54.0 113.023201 360.0 119.033798 290.0 125.023201 48.0 129.459305 44.0 143.034103 125.0 161.044601 131.0 163.060394 48.0 179.055695 82.0 201.601593 34.0 273.404205 35.0 288.11441 36.0 303.497314 130.0 303.518188 57.0 386.688202 35.0 483.296204 97.0 489.227386 36.0 489.804108 36.0 497.165497 37.0 645.346985 148.0 652.536316 40.0 727.609802 39.0 764.885681 38.0 791.322571 68.0 791.405823 999.0 827.383423 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349639 PEPMASS=559.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 396.3238 Da; putative annotation: N/A; putative formula: C24H44O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349639 SCANS=28100 58.0047 15.0 59.012501 190.0 68.242104 19.0 71.012497 73.0 72.9916 11.0 73.028 59.0 83.012199 27.0 85.028 33.0 89.023102 89.0 101.023003 107.0 103.038696 88.0 119.033501 37.0 127.038803 25.0 145.049194 19.0 163.060196 74.0 187.132904 21.0 197.153793 999.0 215.1651 65.0 225.185196 74.0 257.174988 19.0 361.222992 296.0 389.254486 16.0 395.316406 93.0 559.385925 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349640 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 445.9439 Da; putative annotation: N/A; putative formula: C8H9N4O12P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349640 SCANS=28101 59.0116 121.0 71.0131 508.0 73.025803 113.0 75.005699 94.0 75.0112 115.0 83.012199 79.0 85.0299 368.0 87.008499 220.0 89.024002 999.0 93.033096 147.0 97.0289 113.0 99.007103 194.0 99.044899 87.0 101.024803 424.0 103.003601 368.0 108.017998 151.0 108.025803 97.0 109.030098 337.0 111.007599 234.0 113.017097 117.0 113.0252 441.0 119.032799 251.0 119.040604 121.0 119.047096 99.0 121.031799 82.0 123.042099 87.0 125.019501 121.0 125.026299 85.0 133.015701 84.0 135.041397 112.0 135.048798 113.0 137.025696 165.0 141.019302 112.0 147.070404 147.0 152.007095 87.0 153.020798 271.0 161.023895 571.0 161.043304 102.0 167.039001 167.0 175.037704 85.0 179.055405 100.0 191.0233 114.0 191.058807 334.0 193.035004 145.0 195.053802 88.0 215.000504 92.0 215.011795 83.0 258.994812 97.0 301.000702 250.0 415.029694 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349641 PEPMASS=595.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hovetrichoside C (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:3442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349641 SCANS=28102 73.740196 16.0 101.729698 17.0 107.0149 33.0 119.0513 20.0 121.323997 22.0 121.864403 16.0 125.025101 457.0 137.805496 18.0 143.705994 18.0 145.029297 100.0 148.929794 17.0 149.024399 23.0 151.003098 179.0 153.019196 40.0 163.039505 28.0 167.197693 20.0 173.059204 40.0 178.997192 106.0 200.155304 17.0 215.070801 73.0 241.050598 26.0 253.051193 96.0 259.06131 864.0 269.045807 999.0 269.0737 38.0 287.056 220.0 448.617706 20.0 595.145386 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349642 PEPMASS=613.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pantethine (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A9_669:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349642 SCANS=28103 58.029099 61.0 66.068298 35.0 70.029099 80.0 71.049698 238.0 72.988098 32.0 73.191803 29.0 74.006302 66.0 82.029602 39.0 87.055901 38.0 91.892403 46.0 95.281601 39.0 99.044899 55.0 128.0177 284.0 130.033096 76.0 135.611404 37.0 145.044296 67.0 146.082199 675.0 147.059402 40.0 217.119293 174.0 270.880615 33.0 275.107208 999.0 277.122711 652.0 294.959503 33.0 553.236572 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349643 PEPMASS=559.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 218.1689 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349643 SCANS=28104 53.317699 41.0 57.247299 46.0 59.012901 215.0 61.576302 42.0 61.805698 40.0 66.472298 41.0 69.625999 48.0 71.012901 181.0 73.028801 61.0 82.692902 44.0 83.316101 42.0 85.028603 104.0 89.023499 86.0 101.023804 247.0 101.059998 155.0 103.025703 49.0 111.008003 98.0 113.023598 150.0 115.0755 53.0 117.568604 42.0 138.663895 53.0 141.0186 104.0 161.045502 88.0 168.069595 43.0 235.170807 158.0 251.166 61.0 264.308289 57.0 281.246094 48.0 303.497314 173.0 325.60379 57.0 359.997101 45.0 400.98941 53.0 413.218292 169.0 447.790894 55.0 462.197601 55.0 473.81311 46.0 485.390289 50.0 559.2771 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349644 PEPMASS=269.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Fluorosalicylic acid (delta mass: 114.0387 Da; putative annotation: N/A; putative formula: C3H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_507:scan:7808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349644 SCANS=28105 50.002998 23.0 54.334202 18.0 61.007999 25.0 62.015701 37.0 62.963699 29.0 63.023499 133.0 64.018799 20.0 65.0028 999.0 65.039299 56.0 65.793098 16.0 65.9981 139.0 66.035797 15.0 73.008102 130.0 74.003197 30.0 75.023804 67.0 77.002998 36.0 84.130203 17.0 87.023903 27.0 89.003197 164.0 89.039497 278.0 91.018799 592.0 91.117104 16.0 93.034599 41.0 97.008698 18.0 99.0243 26.0 101.039803 55.0 113.039597 141.0 117.034599 176.0 121.027298 19.0 137.039795 168.0 138.047897 21.0 139.055298 57.0 141.034698 71.0 145.029297 21.0 145.706497 15.0 154.042801 90.0 165.035202 110.0 166.140396 17.0 167.050293 76.0 182.037201 182.0 183.044998 18.0 193.029099 20.0 195.045502 66.0 198.428299 18.0 211.040405 21.0 225.667206 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349645 PEPMASS=253.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 74.1606 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349645 SCANS=28106 58.005402 12.0 59.013302 111.0 63.290001 11.0 71.013496 192.0 71.017197 18.0 72.992699 23.0 73.029198 18.0 83.013702 20.0 85.029404 36.0 87.008598 24.0 89.0243 277.0 95.013603 16.0 99.009003 11.0 101.024498 295.0 113.024399 135.0 119.034798 78.0 125.024498 11.0 143.0354 36.0 161.045593 179.0 179.056 67.0 252.850998 10.0 252.959702 11.0 253.092697 999.0 253.217194 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349646 PEPMASS=635.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 454.0907 Da; putative annotation: N/A; putative formula: C16H18N6O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349646 SCANS=28107 53.207401 28.0 59.012501 307.0 67.880898 30.0 71.012398 231.0 73.028099 81.0 81.033302 45.0 85.028198 55.0 88.6744 31.0 89.023003 163.0 101.023003 254.0 102.3573 27.0 103.038597 184.0 117.033699 36.0 119.0336 65.0 125.023003 194.0 145.049896 38.0 163.060104 162.0 201.486099 32.0 207.352097 30.0 209.059097 30.0 247.082108 59.0 253.050095 80.0 281.04541 999.0 307.104401 129.0 476.215302 35.0 494.508087 30.0 585.422119 30.0 621.672485 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349647 PEPMASS=156.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Blank9:scan:3153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349647 SCANS=28108 54.618599 35.0 58.0289 39.0 59.012798 53.0 63.146801 36.0 65.013397 49.0 66.033798 39.0 67.029099 35.0 68.0131 36.0 69.242897 33.0 71.012901 58.0 74.023697 54.0 83.024002 222.0 84.008102 138.0 84.989601 216.0 85.028397 50.0 85.928299 35.0 86.023697 101.0 88.002899 999.0 88.987 98.0 91.658897 37.0 92.0242 76.0 95.024002 69.0 96.008003 59.0 98.023697 103.0 98.034798 47.0 99.018799 63.0 104.925598 35.0 110.071404 102.0 111.018898 81.0 112.039398 67.0 112.051003 44.0 113.034599 102.0 114.0186 120.0 125.933197 36.0 127.982903 76.0 129.029602 66.0 131.537399 38.0 138.030396 40.0 138.055298 36.0 151.401398 38.0 156.029404 61.0 156.040604 58.0 156.065796 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349648 PEPMASS=407.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 228.0994 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24b:scan:6588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349648 SCANS=28109 58.004299 35.0 59.012199 999.0 67.492599 22.0 70.005898 26.0 71.012199 898.0 72.991402 59.0 73.027802 521.0 75.007103 31.0 79.958702 23.0 83.012199 240.0 85.027802 175.0 87.007103 34.0 89.022903 108.0 92.189598 73.0 96.958397 34.0 101.022797 729.0 111.429703 23.0 113.023003 207.0 119.033897 46.0 125.022797 71.0 131.033295 49.0 141.090698 894.0 143.033203 34.0 155.033798 35.0 161.043793 86.0 183.225494 27.0 194.345505 27.0 202.967499 29.0 239.388 27.0 267.071503 49.0 267.613495 26.0 287.103088 28.0 289.413208 32.0 344.569214 26.0 348.036285 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349649 PEPMASS=800.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 621.5337 Da; putative annotation: N/A; putative formula: C38H71NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:8438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349649 SCANS=28110 59.012402 934.0 71.012398 524.0 71.760002 110.0 77.210403 107.0 78.957703 454.0 87.392403 130.0 89.023102 258.0 91.540398 127.0 99.9244 185.0 100.931702 163.0 101.022903 180.0 115.919197 199.0 119.032997 232.0 178.128006 130.0 179.055801 162.0 253.216995 151.0 279.234802 224.0 290.442688 126.0 403.71991 128.0 478.984497 138.0 574.521118 298.0 744.637817 173.0 754.585876 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349650 PEPMASS=757.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 578.4534 Da; putative annotation: N/A; putative formula: C39H64O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:5840 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349650 SCANS=28111 59.0126 337.0 71.012497 229.0 73.028198 119.0 78.957703 156.0 83.012398 127.0 85.028198 117.0 87.007401 34.0 89.023003 207.0 96.968102 37.0 97.028198 57.0 101.023003 281.0 112.039001 73.0 113.023102 218.0 115.0382 22.0 119.033501 56.0 125.023003 29.0 131.033401 40.0 142.0495 80.0 143.033493 30.0 152.994598 42.0 154.0495 170.0 161.044098 76.0 163.059998 70.0 179.054901 40.0 202.070801 46.0 205.070297 474.0 206.074005 32.0 214.618393 39.0 214.630707 68.0 221.064896 26.0 233.065506 25.0 238.890396 31.0 241.216003 999.0 242.219193 95.0 255.231903 43.0 281.248108 27.0 284.597595 41.0 325.113495 26.0 335.330109 51.0 336.333496 25.0 350.235504 126.0 377.209412 24.0 381.337585 35.0 436.377686 189.0 437.381195 40.0 438.392914 28.0 510.181 99.0 511.184692 24.0 570.200989 76.0 757.511719 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349651 PEPMASS=647.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 468.2372 Da; putative annotation: N/A; putative formula: C25H32N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:6545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349651 SCANS=28112 55.932499 40.0 56.608398 40.0 57.0331 50.0 58.004299 78.0 59.012299 999.0 62.1894 45.0 66.615501 52.0 71.012299 743.0 72.655701 50.0 73.027901 150.0 75.421204 42.0 84.0345 53.0 84.464104 51.0 85.028099 292.0 87.0075 60.0 89.022797 616.0 92.111298 131.0 95.012497 117.0 96.958603 201.0 101.023003 672.0 110.052002 56.0 113.023003 606.0 119.033401 369.0 143.033905 114.0 161.044495 89.0 164.176895 53.0 264.601013 62.0 437.600311 60.0 468.337402 52.0 543.279419 122.0 561.296387 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349652 PEPMASS=295.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:8862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349652 SCANS=28113 53.0429 57.0 54.023701 55.0 58.619999 65.0 60.470299 50.0 66.391502 63.0 69.996803 63.0 70.711899 54.0 71.221497 53.0 71.506897 53.0 76.523102 62.0 83.049698 90.0 110.709 57.0 113.801804 68.0 121.029404 131.0 130.648407 58.0 130.983505 123.0 137.024094 500.0 149.024597 106.0 158.978302 403.0 160.976395 121.0 163.040497 119.0 167.937103 64.0 175.039703 60.0 176.011597 193.0 177.019196 95.0 179.034897 722.0 182.954697 70.0 191.034698 999.0 207.030502 156.0 207.066895 147.0 219.030197 91.0 222.053299 88.0 223.061005 579.0 224.065308 102.0 237.848907 68.0 251.056198 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349653 PEPMASS=286.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 76.0239 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349653 SCANS=28114 52.462799 21.0 53.7985 22.0 56.304001 20.0 57.806801 23.0 59.0131 84.0 59.980701 29.0 62.8573 24.0 66.800003 26.0 79.957001 202.0 87.945702 27.0 93.034401 197.0 94.037804 173.0 121.029503 556.0 122.032898 617.0 123.045197 912.0 124.0485 999.0 166.054398 629.0 181.502304 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349654 PEPMASS=207.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 56.0095 Da; putative annotation: N/A; putative formula: C3H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349654 SCANS=28115 87.058998 21.0 105.035004 35.0 119.029701 50.0 119.049698 50.0 120.044601 75.0 120.051804 50.0 121.050697 63.0 133.031204 131.0 134.066803 26.0 135.065796 139.0 144.0522 27.0 145.049896 82.0 147.035095 124.0 148.035599 490.0 149.032898 14.0 160.039902 43.0 161.043701 152.0 161.053101 29.0 162.056396 362.0 163.057404 999.0 164.062195 226.0 170.930298 30.0 177.017395 68.0 189.036896 94.0 192.045395 212.0 207.062698 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349655 PEPMASS=385.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 234.163 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349655 SCANS=28116 59.0131 205.0 71.013397 388.0 73.028999 146.0 76.515701 33.0 81.445999 29.0 85.029297 55.0 89.024101 93.0 91.039803 165.0 91.690598 35.0 97.029198 45.0 99.0084 58.0 101.024498 311.0 112.112198 36.0 113.024399 45.0 125.024399 57.0 133.050705 114.0 161.045303 57.0 194.980392 40.0 235.082001 72.0 245.066605 36.0 291.181213 72.0 365.217987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349656 PEPMASS=409.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 214.1224 Da; putative annotation: N/A; putative formula: C12H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349656 SCANS=28117 54.647301 42.0 55.019299 33.0 56.902302 36.0 57.035099 42.0 59.014099 914.0 59.017899 45.0 69.9515 34.0 71.014198 469.0 73.0298 173.0 75.009102 41.0 83.014198 97.0 85.0298 304.0 87.009399 57.0 89.024696 579.0 91.733704 35.0 94.014099 37.0 95.014603 58.0 97.8862 33.0 99.009201 53.0 101.024902 828.0 113.025002 310.0 119.035599 231.0 119.051003 209.0 129.020004 77.0 131.035904 51.0 143.035706 73.0 145.030197 123.0 161.046295 194.0 163.040802 999.0 172.042892 42.0 177.041107 115.0 179.057495 129.0 185.023804 135.0 201.114594 148.0 227.033401 47.0 247.119507 36.0 289.080414 41.0 295.027313 55.0 323.085388 128.0 329.028107 43.0 341.095612 223.0 363.069397 262.0 384.249908 37.0 409.104889 390.0 409.177612 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349657 PEPMASS=476.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 327.0951 Da; putative annotation: N/A; putative formula: C14H17NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C9:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349657 SCANS=28118 59.013199 202.0 62.678799 123.0 63.087002 101.0 71.013298 599.0 89.024101 999.0 89.546997 128.0 101.024399 217.0 109.046097 158.0 113.024696 182.0 125.024399 409.0 129.956604 121.0 131.034698 177.0 149.0457 176.0 293.088409 328.0 303.997192 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349658 PEPMASS=274.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 95.0372 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_17-03:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349658 SCANS=28119 59.013302 107.0 71.013496 128.0 72.992699 86.0 74.024399 142.0 78.958702 101.0 83.050102 54.0 85.029297 62.0 87.008698 186.0 88.040298 59.0 89.024399 999.0 96.969704 327.0 100.040497 121.0 101.024597 122.0 108.0457 49.0 110.061302 49.0 110.985397 85.0 111.045303 73.0 112.040604 53.0 113.024696 106.0 114.056198 63.0 115.003899 69.0 115.040199 87.0 116.071999 128.0 125.060898 47.0 128.035706 148.0 128.072006 74.0 139.040298 72.0 141.056 45.0 142.051102 99.0 142.087601 96.0 144.067001 52.0 146.082596 46.0 153.056 140.0 158.045898 45.0 169.051102 48.0 172.098297 83.0 174.077301 53.0 186.077301 76.0 188.093094 92.0 200.1409 51.0 204.088303 148.0 214.108704 47.0 215.056793 59.0 216.088104 60.0 231.078003 84.0 232.083893 91.0 234.098404 46.0 273.062012 66.0 274.093597 517.0 274.129211 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349659 PEPMASS=367.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 206.2044 Da; putative annotation: N/A; putative formula: C15H26)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G10:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349659 SCANS=28120 52.624699 24.0 53.567402 25.0 55.018299 41.0 56.969501 25.0 57.033699 39.0 59.013199 393.0 59.404999 26.0 62.2416 25.0 71.013298 443.0 73.028999 305.0 75.008499 36.0 79.950996 27.0 83.013496 139.0 85.029099 337.0 89.024101 105.0 99.008698 120.0 101.0243 999.0 102.877998 27.0 113.0242 247.0 161.0457 135.0 182.229599 36.0 196.319 36.0 199.907196 30.0 347.243988 796.0 350.700409 35.0 367.231689 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349660 PEPMASS=372.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 184.1832 Da; putative annotation: N/A; putative formula: C12H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:54_b3t4_double_KO_4uL:scan:3724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349660 SCANS=28121 54.074299 34.0 55.540901 27.0 58.0285 31.0 58.972 26.0 59.012699 76.0 71.993896 32.0 78.516899 31.0 79.459999 30.0 100.0756 67.0 102.055099 492.0 128.034302 999.0 144.065994 113.0 146.044601 205.0 170.044998 110.0 188.055298 48.0 218.920395 32.0 243.196701 148.0 290.464691 43.0 372.237701 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349661 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gallic acid (delta mass: 176.1567 Da; putative annotation: N/A; putative formula: C13H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_34a_NEG:scan:3651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349661 SCANS=28122 59.012798 394.0 69.033501 67.0 71.012802 72.0 71.049103 46.0 77.005699 56.0 78.9179 485.0 78.958199 63.0 79.956299 75.0 80.915802 451.0 80.964203 75.0 83.049301 83.0 96.959099 126.0 121.101097 72.0 137.023407 46.0 147.117294 84.0 171.101898 51.0 173.132599 45.0 175.149002 93.0 201.164001 49.0 218.575195 241.0 228.989105 45.0 229.194595 77.0 239.181 93.0 240.988403 51.0 253.161194 46.0 255.175903 219.0 256.985809 71.0 257.191498 280.0 259.207397 78.0 264.989105 130.0 273.185791 124.0 278.986786 76.0 283.170898 215.0 283.207794 82.0 284.995392 115.0 300.976013 66.0 301.143402 80.0 301.181396 999.0 301.217102 126.0 304.987488 199.0 309.15329 129.0 316.985199 49.0 324.990814 82.0 344.758392 128.0 344.979401 136.0 345.055786 47.0 345.133087 141.0 345.17099 364.0 345.209412 268.0 345.264801 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349662 PEPMASS=625.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 388.2454 Da; putative annotation: N/A; putative formula: C24H38P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_F8_727:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349662 SCANS=28123 59.012798 118.0 60.1343 19.0 67.141197 18.0 67.481796 18.0 69.4814 38.0 71.012901 108.0 71.2276 20.0 72.992203 28.0 73.028801 41.0 75.008003 999.0 75.704201 18.0 81.9683 22.0 83.013199 27.0 85.0289 60.0 87.008003 27.0 95.013802 32.0 97.029198 67.0 99.008499 52.0 101.0243 62.0 113.024399 94.0 115.039803 27.0 117.019402 67.0 125.024399 110.0 132.131302 20.0 143.035004 59.0 183.030197 28.0 201.041595 43.0 219.051605 29.0 383.00351 23.0 405.250397 60.0 459.739502 21.0 567.302002 31.0 607.2995 90.0 625.306702 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349663 PEPMASS=435.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 209.1567 Da; putative annotation: N/A; putative formula: C16H19NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-03:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349663 SCANS=28124 58.029202 74.0 82.029404 14.0 88.0401 17.0 96.9599 18.0 96.969398 24.0 114.056099 999.0 115.059402 61.0 127.087502 11.0 128.0354 15.0 137.072006 111.0 138.056107 71.0 155.082703 54.0 181.061798 64.0 195.113998 14.0 213.124603 11.0 226.156204 91.0 227.159805 13.0 241.119598 12.0 270.146088 26.0 276.13501 20.0 391.198914 63.0 392.202301 14.0 435.189514 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349664 PEPMASS=318.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 139.1359 Da; putative annotation: N/A; putative formula: C9H17N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349664 SCANS=28125 55.018101 71.0 57.033699 29.0 59.0131 482.0 71.009201 16.0 71.013199 346.0 72.992401 19.0 73.028801 206.0 83.013298 104.0 85.0289 224.0 86.000397 21.0 87.008202 27.0 89.023903 75.0 95.013496 11.0 97.028999 15.0 99.0084 79.0 101.024101 713.0 101.030998 11.0 113.0242 178.0 119.034698 23.0 129.019302 11.0 129.128403 13.0 143.034302 23.0 159.029907 32.0 161.045395 187.0 205.036697 11.0 291.146606 15.0 291.181213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349665 PEPMASS=196.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 29.0346 Da; putative annotation: N/A; putative formula: H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_B12:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349665 SCANS=28126 57.033798 88.0 59.013199 84.0 81.033997 65.0 97.029297 441.0 99.044899 60.0 108.021599 333.0 109.029404 393.0 109.065697 391.0 111.008698 139.0 123.008598 128.0 123.044998 140.0 124.016296 169.0 135.008301 80.0 135.081299 116.0 137.060196 123.0 138.032501 75.0 152.011307 999.0 153.019196 969.0 153.092102 315.0 166.998306 97.0 167.034607 129.0 182.022095 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349666 PEPMASS=959.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 780.5404 Da; putative annotation: N/A; putative formula: C45H72N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:14359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349666 SCANS=28127 53.438301 99.0 57.4468 98.0 59.0131 310.0 62.8536 118.0 65.069801 96.0 66.189201 103.0 67.469398 106.0 67.524696 88.0 71.013199 153.0 73.402603 114.0 78.3899 104.0 78.463997 130.0 80.777702 95.0 81.534897 110.0 82.584099 128.0 84.1147 120.0 87.008202 156.0 89.024002 470.0 90.600601 122.0 97.029404 146.0 101.0242 507.0 113.024498 174.0 126.075996 107.0 139.379898 118.0 161.044693 109.0 174.391693 122.0 182.478897 114.0 190.602402 139.0 235.083405 145.0 255.232803 968.0 256.236389 197.0 263.510712 115.0 271.072815 124.0 271.496613 116.0 277.217102 999.0 278.220398 246.0 399.056305 129.0 423.731415 124.0 533.654297 145.0 742.635986 155.0 747.229675 144.0 835.510193 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349667 PEPMASS=633.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 458.2778 Da; putative annotation: N/A; putative formula: C26H38N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:8052 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349667 SCANS=28128 55.018799 117.0 57.034401 214.0 59.013699 171.0 71.013603 153.0 75.008499 969.0 76.011803 151.0 85.029297 999.0 86.032997 152.0 113.0243 666.0 114.028503 135.0 157.015305 111.0 178.284393 182.0 216.147202 118.0 310.675903 115.0 539.621826 119.0 572.25592 108.0 573.435181 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349668 PEPMASS=593.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 248.0526 Da; putative annotation: N/A; putative formula: C9H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097025_n:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349668 SCANS=28129 54.179798 61.0 59.012199 142.0 61.994801 51.0 66.215202 60.0 69.404503 56.0 71.012001 53.0 73.489601 53.0 77.003799 53.0 78.957397 191.0 80.536598 60.0 80.752098 61.0 84.447197 53.0 89.022903 81.0 91.656197 61.0 95.521301 58.0 96.968201 77.0 101.0233 64.0 114.122498 63.0 131.031799 60.0 135.044006 63.0 149.059799 279.0 154.603394 58.0 165.054794 999.0 167.0345 84.0 167.070404 481.0 175.096405 178.0 176.7043 77.0 179.070297 584.0 195.065704 106.0 213.076706 175.0 221.081604 113.0 264.417786 60.0 265.107605 145.0 311.078705 94.0 315.125305 234.0 327.11969 76.0 337.105499 338.0 345.134888 89.0 363.145294 337.0 399.83609 59.0 465.602112 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349669 PEPMASS=271.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 102.1772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-44_NEG:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349669 SCANS=28130 61.1987 61.0 63.284901 57.0 63.4706 64.0 64.423103 69.0 67.587997 57.0 70.194603 83.0 78.859497 83.0 83.941399 63.0 88.579597 70.0 94.846397 107.0 101.739403 69.0 102.981697 66.0 148.179901 67.0 151.045303 71.0 151.508606 66.0 176.712799 71.0 183.195297 63.0 186.744598 105.0 189.040802 70.0 198.856903 74.0 205.789902 74.0 211.206696 113.0 224.208405 139.0 225.222595 999.0 235.681595 82.0 246.144104 69.0 253.2155 148.0 271.226501 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349670 PEPMASS=273.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 43.9741 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_QC8_3:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349670 SCANS=28131 157.117004 220.0 171.111496 38.0 185.122604 291.0 201.072296 999.0 215.082596 74.0 229.091293 117.0 245.145493 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349671 PEPMASS=206.789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 13.7533 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37b_NEG:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349671 SCANS=28132 57.0336 59.0 59.012901 429.0 62.351299 58.0 64.937698 65.0 66.5784 56.0 69.0336 105.0 71.012802 543.0 72.991898 227.0 73.028603 309.0 75.007698 573.0 78.917801 457.0 80.915802 728.0 80.963898 105.0 80.997299 90.0 83.012604 122.0 85.028397 606.0 87.007797 246.0 89.0233 110.0 95.012703 101.0 96.959099 420.0 96.992104 98.0 99.007797 144.0 101.0233 162.0 103.002701 128.0 110.975197 134.0 112.606697 65.0 112.921799 117.0 113.023499 426.0 115.002701 224.0 117.017998 99.0 124.987 126.0 125.872704 152.0 126.872498 233.0 129.018707 104.0 131.0336 119.0 147.029297 114.0 149.060196 58.0 157.861893 126.0 158.862503 117.0 160.945007 66.0 162.952805 140.0 163.075607 142.0 163.088501 64.0 163.112 381.0 170.882507 89.0 175.022507 56.0 206.788696 999.0 207.050507 772.0 207.084 108.0 207.102798 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349672 PEPMASS=225.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyisophthalic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349672 SCANS=28133 59.012501 18.0 63.022701 57.0 65.001999 49.0 65.0383 93.0 67.017601 25.0 68.996902 50.0 69.033203 21.0 70.801598 17.0 75.022697 33.0 79.955902 37.0 81.033203 19.0 83.049004 14.0 91.0177 150.0 93.033302 622.0 95.012604 114.0 95.049004 72.0 96.9589 999.0 99.080299 96.0 107.012497 29.0 107.049103 16.0 109.028198 49.0 109.0644 29.0 111.007401 15.0 111.0439 23.0 119.012398 221.0 121.027901 19.0 123.0438 221.0 133.028198 56.0 135.007401 24.0 137.012299 19.0 137.023102 662.0 137.034103 15.0 137.059296 56.0 145.085693 246.0 149.059601 29.0 151.039001 33.0 163.002502 193.0 165.018295 35.0 177.018402 29.0 180.042603 20.0 181.013306 117.0 181.049606 29.0 195.029099 160.0 195.065796 25.0 206.992706 556.0 224.986694 19.0 225.003693 744.0 225.041901 591.0 225.077606 46.0 225.113297 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349673 PEPMASS=349.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 180.098 Da; putative annotation: N/A; putative formula: C4H8N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC02_Hilic_neg:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349673 SCANS=28134 61.987801 999.0 79.953598 39.0 81.953201 41.0 86.065598 11.0 88.043999 16.0 99.018898 11.0 108.023903 32.0 143.119705 14.0 151.025894 747.0 153.106003 24.0 166.056 221.0 167.059296 145.0 168.052902 238.0 169.0513 131.0 186.086807 10.0 214.162201 17.0 258.914398 12.0 272.067993 47.0 286.90509 19.0 286.930695 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349674 PEPMASS=751.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 304.0619 Da; putative annotation: N/A; putative formula: C12H16O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C12_GC12_01_3122:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349674 SCANS=28135 100.6772 14.0 109.031303 96.0 121.0271 50.0 123.044701 105.0 134.036194 21.0 141.935501 20.0 145.036896 21.0 147.041595 16.0 150.029007 14.0 151.038498 96.0 161.020599 37.0 163.039703 102.0 165.017502 18.0 165.059296 108.0 174.031097 16.0 178.0271 13.0 179.039703 49.0 181.0504 629.0 187.004303 14.0 189.021393 108.0 191.036102 461.0 209.044998 99.0 211.712097 10.0 217.016998 18.0 235.024902 133.0 253.035599 999.0 254.044693 56.0 302.069 12.0 447.095215 84.0 447.408905 18.0 447.528503 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349675 PEPMASS=1071.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 892.2996 Da; putative annotation: N/A; putative formula: C34H56N2O23S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_22:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349675 SCANS=28136 59.012402 449.0 68.996696 136.0 69.033203 124.0 71.012398 321.0 72.991798 26.0 73.028099 24.0 85.028099 43.0 89.023003 695.0 93.033302 35.0 95.012199 25.0 99.007401 64.0 101.023102 999.0 113.023201 292.0 119.033897 364.0 119.0485 167.0 119.875298 22.0 121.028198 358.0 123.043602 43.0 131.033707 61.0 143.034302 102.0 147.043594 32.0 153.018295 60.0 153.054794 54.0 161.0448 68.0 163.039001 32.0 179.055206 141.0 179.069504 40.0 181.0504 38.0 182.098694 27.0 191.035294 26.0 205.139008 22.0 223.060806 479.0 224.914505 25.0 265.073792 25.0 275.947906 24.0 299.11319 260.0 333.298889 21.0 385.111786 47.0 403.124512 26.0 421.151703 159.0 453.140594 287.0 523.184387 136.0 550.706299 25.0 623.484375 23.0 628.525574 24.0 646.907593 27.0 802.073425 28.0 1028.328003 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349676 PEPMASS=263.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 73.0666 Da; putative annotation: N/A; putative formula: C2H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349676 SCANS=28137 148.0522 188.0 177.127899 23.0 190.099503 189.0 204.115402 17.0 205.123001 999.0 206.094498 56.0 219.102707 14.0 245.154907 10.0 263.165192 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349677 PEPMASS=778.572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 599.5155 Da; putative annotation: N/A; putative formula: C36H65N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC139:scan:4360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349677 SCANS=28138 59.012299 515.0 61.986801 229.0 68.994301 218.0 71.012398 453.0 76.716003 92.0 80.932899 100.0 89.023003 743.0 101.023102 167.0 112.984497 822.0 119.034203 148.0 119.536697 107.0 130.892303 108.0 150.187103 107.0 173.232407 114.0 179.055206 175.0 187.947098 139.0 225.223007 131.0 280.946686 124.0 326.26889 462.0 400.122009 131.0 732.5625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349678 PEPMASS=385.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metanephrine (delta mass: 189.025 Da; putative annotation: N/A; putative formula: C7H3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349678 SCANS=28139 82.031898 23.0 89.038696 12.0 107.051102 169.0 107.065002 13.0 112.042297 20.0 114.057602 20.0 119.050797 324.0 135.045105 168.0 142.077805 30.0 150.091202 15.0 156.028595 24.0 163.040604 228.0 180.469299 13.0 181.050201 999.0 184.067307 17.0 185.085495 34.0 196.098297 132.0 203.029404 99.0 222.076599 38.0 240.084198 59.0 263.137299 31.0 297.110107 125.0 311.169403 33.0 323.123688 45.0 341.156189 81.0 341.182312 46.0 355.183014 36.0 385.083588 37.0 385.133606 74.0 385.215088 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349679 PEPMASS=735.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 556.1596 Da; putative annotation: N/A; putative formula: C22H32N6O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349679 SCANS=28140 59.012402 243.0 59.015202 46.0 59.1315 47.0 71.012398 168.0 73.9002 51.0 81.333702 44.0 88.038902 50.0 89.023003 84.0 101.023201 240.0 112.984703 76.0 113.023201 130.0 115.187302 54.0 137.023407 66.0 147.461899 57.0 161.045898 62.0 161.059296 53.0 181.780899 58.0 182.704193 49.0 207.401993 61.0 208.419296 58.0 219.066406 79.0 258.932587 60.0 326.921814 61.0 369.097809 999.0 370.101288 90.0 389.873993 64.0 530.212585 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349680 PEPMASS=240.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 62.0001 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:Resusp_Mix_2_NEG:scan:3807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349680 SCANS=28141 57.0336 77.0 58.028801 999.0 62.5154 35.0 77.6371 34.0 95.049004 106.0 103.114601 31.0 107.049797 70.0 109.028702 77.0 109.064102 46.0 119.049004 130.0 125.059998 86.0 128.034393 192.0 137.049301 47.0 137.060196 372.0 178.086395 75.0 225.230804 89.0 240.087906 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349681 PEPMASS=956.627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LQB00203 PE 40:4 (delta mass: 162.056 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349681 SCANS=28142 78.958801 64.0 97.701897 16.0 101.443901 15.0 102.433899 16.0 102.537598 18.0 102.897102 17.0 106.454102 19.0 114.316597 18.0 124.623001 19.0 140.011902 66.0 152.995697 68.0 178.283905 39.0 179.913193 20.0 196.038498 36.0 283.264709 637.0 287.27359 28.0 331.264893 999.0 331.299988 15.0 332.269196 24.0 419.257385 32.0 424.044098 20.0 459.858887 17.0 480.310608 37.0 794.572998 72.0 937.925171 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349682 PEPMASS=549.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 370.3115 Da; putative annotation: N/A; putative formula: C21H43N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349682 SCANS=28143 59.014198 999.0 71.014099 260.0 73.029999 202.0 74.447701 71.0 89.025597 74.0 101.025398 155.0 103.923599 68.0 113.025597 183.0 127.003998 97.0 161.046295 102.0 325.184387 137.0 327.197113 413.0 345.210114 295.0 345.306885 151.0 389.174408 76.0 489.259491 327.0 507.268311 265.0 549.248413 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349683 PEPMASS=342.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 179.0352 Da; putative annotation: N/A; putative formula: C6H14NO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349683 SCANS=28144 51.8825 69.0 56.908901 81.0 58.923698 69.0 59.013199 906.0 59.208698 72.0 62.865398 71.0 63.574699 78.0 70.470703 80.0 71.013298 660.0 72.008499 390.0 72.045197 106.0 72.992599 94.0 74.024597 90.0 85.029297 119.0 89.0242 357.0 92.039398 200.0 92.045303 193.0 92.483398 86.0 99.690102 99.0 99.925797 124.0 101.021896 438.0 113.015701 204.0 114.044403 120.0 116.059601 368.0 119.0196 211.0 120.886803 168.0 124.584602 85.0 126.041199 497.0 135.016907 127.0 142.074005 110.0 144.052994 999.0 145.055893 97.0 186.067398 167.0 225.081696 132.0 244.0448 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349684 PEPMASS=346.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of rac-trans-3-Hydroxy-1-methyl-2-pyrrolidinone-5-(3-pyridinyl)carboxylic acid (delta mass: 111.0322 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_80_metabolomics_neg:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349684 SCANS=28145 50.4305 77.0 83.705597 88.0 86.023804 366.0 97.0289 76.0 128.034607 118.0 142.531693 86.0 147.055695 211.0 168.386002 78.0 197.071304 119.0 215.082504 999.0 259.072906 277.0 284.105103 125.0 302.114594 212.0 346.103699 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349685 PEPMASS=213.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU115456 4-Phenylphenol (delta mass: 44.0839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_508:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349685 SCANS=28146 65.0028 30.0 65.039299 12.0 91.018799 726.0 92.0504 40.0 93.0345 999.0 93.053596 34.0 94.037804 22.0 135.008896 115.0 141.071106 11.0 143.050598 16.0 153.019501 66.0 169.066101 57.0 213.056 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349686 PEPMASS=155.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-Resorcylic acid (delta mass: 2.0034 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349686 SCANS=28147 41.000301 217.0 42.005299 55.0 43.004002 70.0 59.0098 999.0 65.035797 448.0 66.038101 61.0 67.014702 389.0 68.018204 33.0 69.019897 38.0 76.965698 81.0 91.015701 334.0 92.015999 13.0 93.020401 73.0 94.976997 13.0 109.026398 721.0 110.029503 47.0 111.026901 151.0 135.003204 92.0 137.007706 47.0 153.014999 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349687 PEPMASS=235.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349687 SCANS=28148 55.017799 11.0 57.033501 144.0 59.012699 127.0 72.991898 41.0 73.028297 39.0 83.012802 14.0 83.049103 17.0 84.020599 13.0 85.028397 999.0 87.007698 69.0 99.007698 12.0 101.0233 18.0 103.002602 35.0 111.0439 33.0 115.002602 10.0 115.039001 23.0 117.018204 252.0 127.039101 88.0 129.018295 325.0 129.054703 11.0 147.003601 27.0 147.0289 40.0 155.033997 142.0 162.998703 13.0 171.028702 12.0 189.0401 11.0 190.993393 104.0 191.018997 142.0 199.023895 127.0 217.034805 136.0 234.983704 177.0 235.009094 171.0 235.045898 47.0 235.117996 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349688 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 278.152 Da; putative annotation: N/A; putative formula: C11H19N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349688 SCANS=28149 51.685398 116.0 53.0023 112.0 59.0121 999.0 61.986698 593.0 68.629097 204.0 71.0121 897.0 73.027901 278.0 79.713402 122.0 85.027603 285.0 87.006897 179.0 101.022697 270.0 116.143799 137.0 120.576103 151.0 163.059799 169.0 273.164612 157.0 442.392487 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349689 PEPMASS=687.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 508.3059 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349689 SCANS=28150 50.098801 11.0 55.018002 22.0 57.0336 33.0 59.012901 436.0 69.033699 21.0 69.214104 11.0 69.566498 12.0 71.012901 357.0 73.028603 147.0 83.012901 56.0 85.028702 193.0 87.008102 21.0 89.023598 112.0 95.013 52.0 97.028702 32.0 99.007896 40.0 101.023598 336.0 103.0392 97.0 113.023598 222.0 119.034203 37.0 124.015999 16.0 125.023697 40.0 142.026505 41.0 143.034302 63.0 145.050003 23.0 159.029099 13.0 161.045105 67.0 161.895798 11.0 163.060806 37.0 205.196304 18.0 213.0952 13.0 274.759705 12.0 303.233307 59.0 303.496185 30.0 303.5159 26.0 319.228699 49.0 420.824707 12.0 463.270691 999.0 481.279999 22.0 488.014404 16.0 495.298798 15.0 609.328979 765.0 641.35498 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349690 PEPMASS=539.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 364.1733 Da; putative annotation: 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C16H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-SIR24d:scan:6584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349690 SCANS=28151 55.0173 16.0 55.022301 18.0 55.0247 39.0 56.9613 12.0 57.0331 75.0 58.004398 20.0 59.009201 27.0 59.012199 497.0 69.033203 16.0 71.0121 378.0 71.788399 11.0 72.991302 77.0 73.027802 49.0 75.007103 712.0 83.0121 26.0 85.027802 567.0 87.007004 183.0 89.022598 37.0 92.188301 24.0 92.1931 19.0 95.012199 72.0 95.859901 12.0 99.007103 248.0 101.022697 145.0 103.001999 28.0 111.007401 21.0 113.022903 978.0 115.0019 67.0 117.017799 60.0 125.022697 15.0 129.018402 32.0 129.054092 41.0 153.247406 17.0 157.012604 57.0 159.0289 14.0 159.639206 15.0 161.044693 63.0 175.023605 85.0 277.165192 189.0 377.182709 26.0 391.196991 108.0 409.21051 18.0 435.188599 24.0 453.200287 23.0 495.208405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349691 PEPMASS=1740.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate (delta mass: 1161.3648 Da; putative annotation: N/A; putative formula: C57H59N7O18S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A7_GA7_01_3298:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349691 SCANS=28152 74.6306 10.0 83.0532 27.0 85.930099 18.0 93.818398 15.0 111.010002 13.0 111.048897 14.0 121.029404 35.0 127.041702 45.0 136.021896 11.0 137.025604 53.0 138.032394 387.0 139.040604 232.0 145.051605 31.0 151.042496 24.0 155.034897 295.0 156.036194 17.0 163.038803 41.0 173.046005 999.0 174.048492 48.0 175.051895 11.0 181.051193 29.0 187.024704 33.0 189.038193 10.0 191.056702 705.0 192.056793 30.0 405.119202 528.0 406.125793 113.0 579.172974 166.0 580.175293 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349692 PEPMASS=841.643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 662.5869 Da; putative annotation: N/A; putative formula: C43H74N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349692 SCANS=28153 59.012699 176.0 71.012802 181.0 89.0233 229.0 101.023697 282.0 113.024002 195.0 119.034203 28.0 128.529999 26.0 146.702194 29.0 161.045395 149.0 164.201996 30.0 167.963699 29.0 181.176804 27.0 183.0298 355.0 185.932098 29.0 199.617493 33.0 228.063599 223.0 281.247803 131.0 283.264313 52.0 309.279907 999.0 310.592712 35.0 337.310394 309.0 349.229706 36.0 475.328888 54.0 503.360413 123.0 589.663879 35.0 654.870422 35.0 723.982483 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349693 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 344.1261 Da; putative annotation: N/A; putative formula: C19H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096919_n:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349693 SCANS=28154 51.355999 51.0 57.0326 48.0 59.012199 173.0 67.2761 51.0 69.185303 49.0 71.012299 116.0 83.012604 57.0 85.027802 86.0 89.022797 146.0 101.023499 67.0 103.321999 54.0 110.398804 63.0 124.206596 65.0 175.096603 80.0 271.097504 145.0 340.929993 69.0 343.120789 95.0 355.11731 274.0 359.114594 196.0 363.566986 70.0 404.112793 161.0 419.13501 999.0 581.186584 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349694 PEPMASS=991.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 798.4197 Da; putative annotation: N/A; putative formula: C36H68N2O13P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:5292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349694 SCANS=28155 71.012398 46.0 72.991699 84.0 73.027901 16.0 75.007301 44.0 85.028 59.0 87.007202 16.0 89.022903 52.0 101.023201 29.0 103.002296 61.0 113.023003 130.0 115.002296 12.0 117.017899 22.0 131.0336 39.0 133.012802 15.0 157.012802 12.0 163.023697 12.0 175.023804 20.0 193.034805 114.0 319.190002 54.0 477.213593 22.0 495.223511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349695 PEPMASS=1089.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 952.4651 Da; putative annotation: N/A; putative formula: C38H80N8O9S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349695 SCANS=28156 119.0327 56.0 119.813698 47.0 131.035095 81.0 141.278397 44.0 143.035095 80.0 238.909103 40.0 277.088715 96.0 277.792297 41.0 295.101196 43.0 337.007996 34.0 337.1185 174.0 338.676208 28.0 409.13269 33.0 410.138 52.0 413.565094 39.0 427.145203 29.0 453.300507 69.0 455.31781 507.0 455.608002 43.0 456.321198 136.0 681.053894 28.0 771.641785 33.0 820.135681 50.0 865.475098 50.0 865.867126 26.0 866.46167 121.0 867.557983 29.0 957.507629 47.0 968.956177 56.0 969.473022 69.0 971.481812 61.0 975.025208 74.0 979.45752 68.0 1003.540222 39.0 1046.130127 28.0 1046.495605 48.0 1047.485352 61.0 1049.462402 29.0 1087.117432 29.0 1087.506958 90.0 1087.977661 63.0 1088.260254 28.0 1088.78418 36.0 1088.929688 47.0 1089.190308 29.0 1089.305786 105.0 1089.367554 39.0 1089.511963 999.0 1089.64502 39.0 1089.696533 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349696 PEPMASS=1075.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 896.6062 Da; putative annotation: N/A; putative formula: C51H84N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349696 SCANS=28157 51.8974 27.0 52.257801 33.0 53.172699 33.0 57.033699 58.0 58.257099 30.0 59.012901 347.0 59.705399 33.0 61.9991 33.0 71.013 348.0 72.404602 37.0 73.028801 143.0 83.013199 47.0 85.028999 151.0 87.414902 37.0 89.024101 105.0 99.008499 74.0 101.024101 425.0 108.880798 39.0 113.024399 186.0 127.4412 35.0 161.045593 153.0 249.408997 38.0 375.273987 229.0 401.571503 44.0 462.837708 39.0 475.110504 42.0 492.791687 38.0 537.327393 999.0 965.298218 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349697 PEPMASS=865.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,8-Bis(3,4-dihydroxyphenyl)-4-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol (delta mass: 2.0117 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090891:PF5_ESI_R-6-A_MS2_AC8-22_M1_1-7_01_4319:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349697 SCANS=28158 115.461304 85.0 125.028297 176.0 137.028305 136.0 140.081696 78.0 143.829407 98.0 154.7323 69.0 161.029495 74.0 162.578094 64.0 177.617798 64.0 193.201599 67.0 204.2155 67.0 220.589401 64.0 241.633408 69.0 243.036606 96.0 247.146103 69.0 248.658493 71.0 273.037903 69.0 285.041809 432.0 287.05719 214.0 289.076508 848.0 290.0849 107.0 299.065094 227.0 309.424011 74.0 353.474915 98.0 358.320404 67.0 380.1922 64.0 404.265015 69.0 407.077209 234.0 408.090393 104.0 410.825195 87.0 411.075592 999.0 412.075287 307.0 412.78299 65.0 425.098602 93.0 447.071594 65.0 450.055206 64.0 451.097992 283.0 487.92511 71.0 495.537689 62.0 531.126221 71.0 559.088623 120.0 573.107788 100.0 584.078979 82.0 693.120728 205.0 694.124695 154.0 711.133972 162.0 753.096313 64.0 761.062317 67.0 796.149719 69.0 863.176392 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349698 PEPMASS=564.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 223.0781 Da; putative annotation: N/A; putative formula: C10H13N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P4B:scan:4352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349698 SCANS=28159 52.2631 25.0 52.5578 20.0 54.616501 24.0 56.272701 24.0 63.998402 23.0 70.968201 28.0 71.013298 83.0 71.9879 25.0 72.7687 22.0 76.626602 23.0 87.008202 61.0 89.024101 368.0 90.027 75.0 94.686996 24.0 98.028099 23.0 101.024101 185.0 113.023903 116.0 114.027 39.0 119.034302 65.0 120.037201 27.0 121.161598 25.0 131.034103 28.0 149.043701 29.0 161.044998 79.0 162.048203 36.0 173.457108 105.0 173.466095 41.0 179.055695 317.0 180.058899 120.0 187.832504 31.0 199.6521 27.0 221.065903 218.0 222.069595 141.0 250.031494 28.0 386.209503 26.0 417.187714 27.0 442.529297 31.0 475.806213 24.0 503.160889 134.0 504.164307 999.0 520.516602 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349699 PEPMASS=251.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2,4-dihydroxy-3-methylbenzoate (delta mass: 70.0029 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:2475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349699 SCANS=28160 53.1129 42.0 56.236801 48.0 59.012501 83.0 67.017601 159.0 68.996803 123.0 69.417099 49.0 69.746803 119.0 69.750801 115.0 71.012299 58.0 76.593597 50.0 79.180298 46.0 79.670403 55.0 79.955704 53.0 92.997101 57.0 93.033203 351.0 95.048798 139.0 96.778 96.0 96.959 66.0 96.991898 83.0 107.048798 341.0 109.0644 226.0 111.043503 104.0 121.027802 137.0 123.007301 88.0 123.0438 154.0 123.080002 48.0 134.035995 114.0 135.043701 327.0 135.080307 57.0 137.0224 104.0 147.041504 102.0 149.057495 65.0 151.037201 52.0 153.054092 159.0 163.038803 108.0 163.074707 57.0 175.036606 999.0 179.033798 62.0 191.033096 74.0 207.063599 75.0 207.101898 77.0 219.026703 495.0 224.940994 49.0 232.971802 146.0 237.037201 61.0 251.020096 465.0 251.053894 330.0 251.092697 197.0 251.128601 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349700 PEPMASS=956.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 763.4213 Da; putative annotation: N/A; putative formula: C32H49N19O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-1-442-4c-S_IR02_rerun_249:scan:4947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349700 SCANS=28161 71.012299 52.0 72.991699 96.0 85.028099 41.0 89.023102 27.0 101.023003 33.0 103.002197 39.0 113.023102 99.0 114.026398 12.0 129.018005 14.0 131.033401 17.0 133.013 12.0 193.034393 159.0 194.037598 25.0 955.453979 15.0 956.458679 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349701 PEPMASS=599.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 420.1427 Da; putative annotation: N/A; putative formula: C13H30N2O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349701 SCANS=28162 56.670502 77.0 59.012299 354.0 71.012199 315.0 83.012199 418.0 89.022903 320.0 101.022797 182.0 106.310997 91.0 110.967903 93.0 111.007401 93.0 113.022797 152.0 119.033997 165.0 154.997299 440.0 165.054703 154.0 169.086807 88.0 170.020905 999.0 179.056107 126.0 195.064194 132.0 213.113205 408.0 327.841888 104.0 460.833893 95.0 515.607727 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349702 PEPMASS=691.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 268.0945 Da; putative annotation: salicin CollisionEnergy:205060; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349702 SCANS=28163 50.101601 11.0 50.229401 10.0 59.013302 20.0 69.033997 20.0 70.937698 12.0 71.013298 157.0 73.028801 35.0 78.958397 16.0 81.034203 111.0 83.049797 734.0 85.029099 64.0 93.034401 143.0 95.013496 20.0 99.008499 19.0 101.024399 58.0 107.049896 15.0 108.793503 15.0 108.816101 13.0 109.029503 177.0 111.045097 255.0 113.024498 39.0 121.029404 422.0 123.045097 999.0 125.0242 26.0 127.0401 14.0 129.055603 20.0 137.024307 73.0 145.029404 29.0 151.614594 13.0 155.035004 316.0 161.0448 40.0 173.046005 20.0 189.735992 13.0 196.987701 14.0 205.015305 12.0 217.087708 21.0 245.110504 13.0 267.087189 183.0 285.096588 36.0 373.127991 24.0 374.46521 14.0 387.820312 13.0 391.139587 255.0 404.792786 15.0 423.129211 25.0 448.05249 15.0 529.171509 39.0 691.224792 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349703 PEPMASS=235.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:83 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349703 SCANS=28164 50.7244 21.0 51.6115 22.0 53.740299 20.0 57.033199 48.0 59.0126 122.0 69.032997 65.0 71.012604 188.0 72.991798 59.0 73.028198 189.0 75.007301 106.0 83.012604 93.0 85.028099 92.0 87.007401 999.0 87.012802 46.0 89.023003 41.0 95.012604 42.0 97.028 62.0 98.084099 23.0 99.007401 60.0 101.022697 28.0 109.027901 43.0 111.007599 21.0 111.043701 32.0 113.022903 67.0 125.022903 96.0 127.0383 39.0 129.017807 247.0 137.022598 43.0 145.012894 54.0 155.033798 55.0 188.338806 24.0 198.379807 26.0 199.023193 53.0 217.0345 61.0 224.289993 21.0 235.0457 307.0 235.081802 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349704 PEPMASS=493.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 312.0848 Da; putative annotation: N/A; putative formula: C9H13N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B3p:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349704 SCANS=28165 56.619999 13.0 59.012402 249.0 69.838699 14.0 69.891098 19.0 71.012398 157.0 73.027901 69.0 73.894302 14.0 76.870499 15.0 78.331802 13.0 85.027901 71.0 89.022903 134.0 97.027802 20.0 101.022903 149.0 103.038696 126.0 115.037598 14.0 119.033096 31.0 124.014099 14.0 125.0233 175.0 146.3871 14.0 163.059906 135.0 208.933701 14.0 247.082306 63.0 289.09549 18.0 307.103699 305.0 312.134094 17.0 371.407013 17.0 415.568207 17.0 447.151489 999.0 448.155487 72.0 493.159393 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349705 PEPMASS=213.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 50.0426 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349705 SCANS=28166 61.488098 25.0 61.708599 27.0 65.446701 32.0 77.991203 27.0 78.957497 38.0 87.018898 34.0 91.797302 80.0 91.8032 53.0 93.033302 43.0 104.998001 28.0 109.027603 37.0 114.589798 32.0 114.9506 43.0 116.069702 41.0 121.028198 78.0 121.778603 32.0 135.043701 51.0 139.039001 265.0 148.015503 999.0 149.019501 38.0 150.031097 64.0 156.947998 46.0 163.038696 85.0 165.018204 706.0 165.054596 41.0 169.133301 70.0 177.901306 33.0 180.041794 937.0 181.045502 59.0 213.075699 217.0 213.123596 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349706 PEPMASS=645.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2077 Da; putative annotation: N/A; putative formula: C22H26N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349706 SCANS=28167 56.5345 72.0 59.012798 518.0 62.545799 72.0 70.805099 89.0 71.012703 391.0 71.188103 85.0 73.8927 83.0 79.697899 73.0 80.896301 70.0 83.968903 104.0 86.295303 81.0 87.007797 116.0 88.661102 88.0 89.0233 501.0 94.413803 81.0 94.912399 80.0 99.875999 69.0 101.023399 487.0 113.023399 252.0 116.360397 95.0 116.811996 79.0 119.033798 124.0 125.023399 154.0 125.096298 999.0 132.311905 82.0 140.748199 79.0 161.0448 83.0 179.055496 84.0 179.968903 90.0 187.096893 202.0 201.112793 634.0 209.174606 162.0 209.186096 152.0 235.082108 174.0 293.509186 78.0 303.501801 133.0 367.463013 89.0 375.493103 80.0 397.135315 576.0 415.147095 198.0 567.227417 153.0 628.783081 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349707 PEPMASS=453.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.0314 Da; putative annotation: N/A; putative formula: C7H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349707 SCANS=28168 69.034103 11.0 71.013397 41.0 81.034203 29.0 83.049896 63.0 85.029099 69.0 93.0345 106.0 95.013603 51.0 108.021698 530.0 109.029503 999.0 111.045197 129.0 123.008698 56.0 123.045097 20.0 137.024597 25.0 151.039902 16.0 152.011505 414.0 153.019394 472.0 297.06189 89.0 315.072296 118.0 453.10379 856.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349708 PEPMASS=276.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Difluoro-1H-indole-2-carboxylic acid (delta mass: 80.9706 Da; putative annotation: N/A; putative formula: C3H-1NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep2:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349708 SCANS=28169 61.988098 10.0 79.957497 155.0 128.997192 23.0 146.9608 11.0 162.999405 21.0 170.987595 14.0 174.956207 25.0 183.004593 19.0 188.996704 13.0 192.9897 999.0 193.026794 12.0 193.992798 18.0 205.009399 13.0 208.937805 15.0 209.004303 12.0 212.996201 185.0 216.990707 73.0 236.9785 28.0 236.997101 60.0 256.980988 44.0 257.004913 24.0 276.991302 65.0 277.012695 48.0 277.111694 154.0 277.145203 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349709 PEPMASS=541.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 332.2375 Da; putative annotation: N/A; putative formula: C14H34N6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349709 SCANS=28170 53.986698 17.0 59.012402 722.0 59.3419 23.0 59.468498 19.0 60.1465 33.0 71.012497 240.0 73.027496 26.0 79.956001 33.0 80.938599 21.0 80.963699 40.0 85.028099 96.0 89.023201 79.0 92.663696 22.0 99.007004 25.0 101.023903 24.0 131.034195 113.0 140.021103 25.0 147.7677 21.0 151.6064 24.0 162.017899 33.0 215.753204 24.0 241.456299 22.0 273.583405 24.0 295.210205 24.0 331.533813 26.0 349.241302 81.0 391.251312 36.0 409.262299 194.0 490.816315 26.0 541.305725 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349710 PEPMASS=246.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole_2_carboxylic_acid (delta mass: 86.0006 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_2:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349710 SCANS=28171 50.5116 10.0 79.956398 10.0 137.096405 13.0 160.039795 151.0 202.050598 999.0 202.085999 18.0 202.123306 16.0 246.041306 103.0 246.076706 30.0 246.115494 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349711 PEPMASS=559.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 380.2592 Da; putative annotation: N/A; putative formula: C21H37N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349711 SCANS=28172 59.014198 999.0 71.014099 364.0 73.030197 295.0 83.014 100.0 85.030403 115.0 89.024902 295.0 101.025002 475.0 112.986603 171.0 113.025597 342.0 114.723503 84.0 119.035698 136.0 161.044998 90.0 499.298096 85.0 559.289124 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349712 PEPMASS=771.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 592.2385 Da; putative annotation: N/A; putative formula: C28H48O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349712 SCANS=28173 58.9035 46.0 59.012299 229.0 60.873501 50.0 71.012398 168.0 85.0644 98.0 89.022903 290.0 89.420799 57.0 101.022797 166.0 113.022903 162.0 119.0336 150.0 125.023201 217.0 131.070206 999.0 143.034103 94.0 161.044907 69.0 168.487 57.0 179.054993 175.0 191.480301 74.0 225.072403 78.0 267.267914 64.0 353.109711 89.0 455.14151 134.0 547.960876 69.0 620.999512 72.0 658.008972 66.0 745.832397 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349713 PEPMASS=196.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 14.8116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_2_neg:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349713 SCANS=28174 75.190002 69.0 87.042099 13.0 99.0868 31.0 109.1614 12.0 110.163803 16.0 111.157997 13.0 114.147598 14.0 115.152199 16.0 116.088402 13.0 118.267899 14.0 123.012901 13.0 128.917694 398.0 129.932999 67.0 134.171204 36.0 135.010803 51.0 136.897995 26.0 139.093399 22.0 142.085907 13.0 151.083298 21.0 152.005203 20.0 153.090698 289.0 154.0448 190.0 154.964096 78.0 159.981598 12.0 161.045105 38.0 162.050797 56.0 168.127899 23.0 169.205597 15.0 170.006302 20.0 173.363495 13.0 178.097595 42.0 178.885696 999.0 179.961395 21.0 181.034897 16.0 182.0849 51.0 197.123703 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349714 PEPMASS=989.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 648.3888 Da; putative annotation: N/A; putative formula: C37H52N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349714 SCANS=28175 71.012604 184.0 73.028297 52.0 77.875603 30.0 83.012497 28.0 85.028297 104.0 89.023201 247.0 91.550201 26.0 97.137604 28.0 101.023003 155.0 112.984497 53.0 113.023201 74.0 119.034103 104.0 125.023499 54.0 130.827499 26.0 134.397903 27.0 143.033798 26.0 149.534607 26.0 151.022095 26.0 161.044693 44.0 179.054993 193.0 221.066299 90.0 233.834 28.0 273.041687 34.0 289.071686 40.0 341.1091 121.0 409.260895 60.0 411.326385 166.0 557.386475 128.0 558.389221 43.0 601.375122 83.0 619.384583 999.0 619.484924 48.0 620.39032 323.0 943.488281 88.0 944.496277 43.0 989.499878 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349715 PEPMASS=621.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 442.1465 Da; putative annotation: N/A; putative formula: C20H26O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349715 SCANS=28176 52.213501 29.0 59.012501 206.0 61.987 36.0 63.8923 32.0 70.5896 37.0 71.012398 140.0 72.991402 42.0 74.976402 36.0 75.1492 30.0 85.027802 59.0 87.007202 46.0 89.023102 197.0 91.800598 43.0 92.317703 40.0 101.023102 210.0 102.304901 35.0 113.022903 101.0 116.927399 44.0 117.033203 60.0 119.033798 102.0 119.048897 109.0 131.033905 40.0 133.029099 74.0 134.035797 73.0 135.044006 115.0 137.023605 48.0 145.028198 458.0 147.7939 40.0 151.0392 72.0 160.016205 56.0 161.023193 999.0 163.039001 145.0 175.039001 126.0 177.056 51.0 179.034195 126.0 179.055298 50.0 193.049805 145.0 408.430786 47.0 441.140411 79.0 485.457092 41.0 496.729187 50.0 537.059875 40.0 588.107727 52.0 588.402283 51.0 588.708618 38.0 588.804871 41.0 589.138672 44.0 621.201111 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349716 PEPMASS=503.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl trans-caffeate (delta mass: 296.1046 Da; putative annotation: N/A; putative formula: C18H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349716 SCANS=28177 52.605701 20.0 52.646702 20.0 53.244801 19.0 55.655899 19.0 56.566002 21.0 57.1847 22.0 61.235298 24.0 61.554401 23.0 61.9869 34.0 69.394203 23.0 69.880798 25.0 82.952599 23.0 87.151398 23.0 88.498703 28.0 109.028198 41.0 117.001099 27.0 130.930298 31.0 133.028107 173.0 134.036194 144.0 135.043793 999.0 135.054199 34.0 137.023193 103.0 138.522202 26.0 161.023193 755.0 161.096298 24.0 174.587799 27.0 174.955307 38.0 178.026306 58.0 179.033905 961.0 193.049301 38.0 207.065994 68.0 237.054993 46.0 265.122986 81.0 429.134613 27.0 502.317505 37.0 503.170685 41.0 503.265198 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349717 PEPMASS=380.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propylthiouracil N-.beta.-D-glucuronide (delta mass: 35.8626 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_10NEG:scan:5092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349717 SCANS=28178 52.857601 57.0 56.6311 57.0 58.852699 54.0 58.8922 52.0 61.3778 55.0 69.241798 53.0 75.009102 87.0 75.690804 58.0 85.030197 327.0 95.014603 66.0 96.960701 89.0 99.0093 97.0 110.195602 61.0 113.025497 444.0 121.2463 52.0 155.729797 58.0 172.054993 66.0 175.026199 59.0 204.908096 999.0 345.158813 121.0 380.941101 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349718 PEPMASS=809.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3924 Da; putative annotation: Massbank:PR305314 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349718 SCANS=28179 50.0243 57.0 62.011501 64.0 64.332497 53.0 65.796402 58.0 66.667 54.0 68.279701 54.0 71.829803 61.0 78.959198 59.0 80.965302 110.0 97.994698 98.0 101.851898 56.0 104.185799 58.0 109.180496 60.0 113.356003 67.0 124.040497 113.0 126.4562 70.0 156.139496 113.0 158.126099 58.0 187.395004 65.0 210.056107 119.0 216.332504 295.0 225.067001 144.0 226.0755 109.0 227.082901 852.0 262.282715 66.0 264.160797 236.0 298.066315 137.0 300.781891 62.0 367.2034 999.0 373.53421 80.0 420.174408 95.0 432.217194 116.0 438.18689 971.0 465.197296 228.0 529.157776 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349719 PEPMASS=515.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 336.194 Da; putative annotation: (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098382_n:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349719 SCANS=28180 57.0331 538.0 59.012402 861.0 71.012398 99.0 73.028 39.0 83.012604 13.0 85.028 38.0 89.023003 29.0 99.0075 15.0 99.043701 999.0 101.023003 253.0 113.023102 69.0 119.033897 12.0 125.023102 355.0 143.033905 21.0 159.028595 13.0 161.044495 70.0 174.954895 12.0 209.154404 25.0 289.071991 12.0 353.197113 35.0 371.207794 179.0 413.219696 29.0 515.25293 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349720 PEPMASS=573.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 424.3554 Da; putative annotation: N/A; putative formula: C26H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349720 SCANS=28181 58.004601 12.0 59.012501 254.0 60.408798 11.0 68.001801 45.0 69.033203 25.0 69.324799 11.0 71.012398 200.0 72.991203 12.0 73.028 77.0 83.012398 74.0 85.028099 24.0 87.0075 11.0 89.017799 20.0 89.023003 310.0 94.205498 11.0 101.023102 139.0 113.023003 153.0 119.032997 14.0 131.033798 120.0 149.044098 74.0 191.055603 27.0 197.153793 88.0 215.164505 167.0 221.153503 20.0 225.185394 999.0 239.166199 14.0 243.195999 95.0 249.185394 11.0 257.175507 34.0 267.193207 12.0 285.205994 15.0 315.110809 11.0 347.207489 32.0 375.2388 225.0 389.217987 27.0 417.250488 49.0 423.349213 61.0 555.39209 20.0 573.402527 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349721 PEPMASS=411.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 262.2662 Da; putative annotation: N/A; putative formula: C19H34) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:5945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349721 SCANS=28182 59.013802 108.0 71.013802 60.0 78.161301 10.0 84.396202 11.0 116.928497 48.0 133.502106 11.0 141.611496 12.0 163.594604 10.0 173.473907 26.0 202.078796 122.0 277.321686 11.0 279.26889 53.0 321.279785 13.0 331.300415 18.0 339.290405 161.0 349.310791 25.0 351.290314 163.0 355.026489 12.0 367.320496 17.0 375.290314 140.0 393.30069 218.0 407.936493 12.0 411.31131 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349722 PEPMASS=933.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4,6-Tetragalloylglucose (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349722 SCANS=28183 50.722599 46.0 51.1968 45.0 56.318802 50.0 56.6106 49.0 58.237099 46.0 61.489601 44.0 64.044998 47.0 64.0467 59.0 65.763496 50.0 69.379303 56.0 69.536201 59.0 74.746101 59.0 77.194397 55.0 78.724098 59.0 90.3582 64.0 91.912003 66.0 91.914398 105.0 92.630501 59.0 96.055801 68.0 99.232498 74.0 109.088799 66.0 119.779099 57.0 123.008904 343.0 123.575897 56.0 124.016502 102.0 125.024399 347.0 126.000801 63.0 144.033707 73.0 144.944199 57.0 163.040497 126.0 166.998398 252.0 168.006699 120.0 169.014297 999.0 170.017303 125.0 173.039902 65.0 185.875397 69.0 208.956894 61.0 234.2789 61.0 300.997986 89.0 326.860901 77.0 407.980011 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349723 PEPMASS=562.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 342.1425 Da; putative annotation: N/A; putative formula: C15H22N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349723 SCANS=28184 96.007797 11.0 99.924896 31.0 110.729202 11.0 113.0597 11.0 116.927399 999.0 116.935097 15.0 116.947601 12.0 117.927002 12.0 180.271698 11.0 217.199997 87.0 217.226196 24.0 303.298401 15.0 508.586487 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349724 PEPMASS=933.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 772.4655 Da; putative annotation: N/A; putative formula: C43H56N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349724 SCANS=28185 65.434097 62.0 69.219002 66.0 71.013 406.0 73.028702 237.0 73.297203 61.0 75.824097 56.0 82.968002 59.0 85.028702 225.0 85.365997 55.0 87.007896 95.0 89.023697 276.0 101.023598 568.0 103.0392 117.0 106.260902 64.0 113.023697 309.0 115.039299 69.0 115.557701 70.0 119.034401 114.0 131.034393 77.0 143.034805 183.0 159.123199 74.0 161.044998 199.0 163.060898 87.0 181.759995 63.0 205.072006 109.0 236.943604 63.0 239.183701 66.0 303.51001 299.0 308.203094 65.0 327.461304 76.0 363.599213 61.0 398.232513 66.0 433.332794 386.0 476.333588 75.0 533.85553 90.0 595.385376 225.0 741.447327 350.0 887.502319 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349725 PEPMASS=258.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Lys (delta mass: 42.0146 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_D_FrNEG:scan:5033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349725 SCANS=28186 58.028801 54.0 58.028999 143.0 58.029202 238.0 58.0294 279.0 58.029701 197.0 58.0299 104.0 61.9879 44.0 61.988098 42.0 70.029503 39.0 87.055298 68.0 87.055603 206.0 87.056 352.0 87.056396 444.0 87.056801 336.0 87.057198 193.0 87.057602 62.0 96.9599 42.0 112.039497 58.0 112.0401 94.0 112.040604 96.0 112.041199 60.0 145.0952 54.0 145.095993 206.0 145.096893 522.0 145.097702 862.0 145.098495 999.0 145.099304 708.0 145.100204 383.0 145.100998 117.0 155.117798 77.0 155.118698 109.0 155.119598 95.0 155.120499 57.0 172.142502 128.0 172.143494 406.0 172.144608 709.0 172.145706 939.0 172.146805 747.0 172.147797 440.0 172.148895 153.0 172.149994 40.0 216.133896 49.0 216.135406 57.0 216.136902 48.0 258.141113 62.0 258.143005 131.0 258.144989 204.0 258.146912 197.0 258.148895 123.0 258.150909 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349726 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3 hydroxy_Phenyl_PyruvicAcid (delta mass: 46.0411 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349726 SCANS=28187 59.012199 12.0 72.991501 11.0 81.033203 10.0 91.017403 32.0 93.033096 70.0 95.012199 11.0 106.041 62.0 107.048798 801.0 108.020302 64.0 119.048798 13.0 121.028099 173.0 133.028107 23.0 135.043793 48.0 163.039001 222.0 179.034195 71.0 179.070297 61.0 181.049698 290.0 207.065598 34.0 210.052307 20.0 225.076294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349727 PEPMASS=307.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 40.0214 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_36b_NEG:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349727 SCANS=28188 55.1325 78.0 57.033501 145.0 59.012798 129.0 72.992203 89.0 73.028603 202.0 75.007797 96.0 78.9179 227.0 79.9561 140.0 80.915901 192.0 80.964401 242.0 82.252197 89.0 85.028603 176.0 87.007698 999.0 96.958504 134.0 122.060997 106.0 124.039902 103.0 129.019196 233.0 147.842499 86.0 176.106903 96.0 202.087204 156.0 219.110001 214.0 219.127899 385.0 220.097702 158.0 245.094498 139.0 263.102997 463.0 263.134308 105.0 303.156708 123.0 307.053894 177.0 307.094208 637.0 307.120789 144.0 307.128998 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349728 PEPMASS=369.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349728 SCANS=28189 51.338902 53.0 56.110401 59.0 57.033199 84.0 59.012501 95.0 62.7533 67.0 66.636703 68.0 73.028 83.0 78.938202 60.0 88.9627 78.0 96.9589 77.0 97.898003 61.0 107.049202 260.0 109.028397 364.0 110.161697 73.0 111.044296 88.0 121.028503 589.0 125.0597 999.0 135.043594 99.0 161.023697 304.0 175.039597 189.0 176.047195 423.0 181.049698 88.0 187.074799 98.0 189.054398 332.0 229.087799 122.0 242.364594 68.0 247.096893 475.0 289.114288 67.0 325.109009 109.0 351.123993 192.0 369.09729 297.0 369.137207 601.0 369.17749 176.0 369.230408 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349729 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 267.1543 Da; putative annotation: N/A; putative formula: C18H22NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349729 SCANS=28190 59.013302 999.0 60.016701 105.0 71.013397 267.0 72.016998 40.0 72.992798 27.0 85.029297 59.0 89.0242 97.0 93.034401 75.0 94.037697 26.0 101.024498 129.0 102.028 29.0 113.024498 78.0 114.028 32.0 117.034698 151.0 118.038101 85.0 119.035202 34.0 119.050301 92.0 120.053802 32.0 137.024704 109.0 138.027802 39.0 138.069107 65.0 139.073196 34.0 145.029694 502.0 146.033005 329.0 151.004105 41.0 151.076797 54.0 152.084198 91.0 153.0923 201.0 154.095596 126.0 161.046005 138.0 162.049194 49.0 163.040298 46.0 164.044006 26.0 179.056793 30.0 205.123795 60.0 206.126602 87.0 223.134506 91.0 224.137604 136.0 255.029907 46.0 256.033203 81.0 271.025208 75.0 272.028687 145.0 301.033386 152.0 302.039093 188.0 307.083008 41.0 308.086212 126.0 385.187408 44.0 386.190796 426.0 446.080505 87.0 446.130493 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349730 PEPMASS=655.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 480.2665 Da; putative annotation: N/A; putative formula: C33H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:3835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349730 SCANS=28191 95.014198 83.0 99.045097 57.0 101.025497 66.0 103.003403 50.0 104.005997 28.0 113.025703 999.0 114.029297 45.0 125.023003 26.0 127.040199 24.0 131.035507 147.0 145.051895 30.0 149.043594 32.0 175.026199 155.0 176.030396 69.0 177.031906 32.0 179.056107 37.0 205.072296 125.0 212.0681 29.0 257.067291 31.0 295.104889 33.0 321.766693 32.0 337.115814 207.0 338.117096 43.0 339.117096 27.0 355.0979 61.0 391.301788 93.0 394.32019 26.0 409.13269 37.0 409.314514 56.0 410.142487 25.0 427.15271 24.0 427.199493 259.0 427.240295 27.0 427.705597 58.0 428.189209 38.0 454.309601 26.0 455.319702 191.0 456.058014 27.0 456.325714 46.0 457.325409 29.0 517.317627 61.0 518.31781 26.0 566.247925 31.0 587.757019 40.0 632.271973 567.0 632.626892 32.0 632.772888 284.0 633.272888 283.0 633.422424 29.0 633.777893 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349731 PEPMASS=817.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 638.2209 Da; putative annotation: N/A; putative formula: C30H38O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349731 SCANS=28192 59.013199 115.0 68.997704 11.0 69.033997 18.0 71.013298 177.0 72.992699 10.0 73.029099 16.0 85.029404 15.0 89.0242 434.0 95.050102 11.0 99.008698 71.0 101.024399 181.0 113.024399 78.0 119.035004 91.0 119.049896 46.0 121.029701 23.0 131.034805 39.0 139.003693 11.0 143.035004 22.0 149.045502 101.0 161.045502 27.0 179.056305 75.0 179.070801 13.0 191.056 44.0 223.061203 92.0 299.114105 15.0 403.124695 121.0 431.155701 999.0 553.192871 30.0 585.181274 59.0 655.22522 63.0 817.278076 563.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349732 PEPMASS=311.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 130.0419 Da; putative annotation: N/A; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run270:scan:2862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349732 SCANS=28193 59.013699 154.0 109.029503 35.0 119.050301 275.0 121.029602 39.0 123.008797 37.0 124.016701 34.0 131.050293 86.0 137.024506 258.0 138.032303 480.0 145.065903 94.0 150.032303 44.0 161.024506 61.0 163.003799 112.0 164.011505 56.0 165.019394 407.0 166.027206 999.0 173.060806 768.0 179.035004 114.0 181.050705 100.0 189.019302 271.0 193.014297 71.0 202.078796 192.0 202.095993 48.0 251.071396 43.0 269.082001 356.0 270.089905 87.0 298.084686 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349733 PEPMASS=561.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 382.1443 Da; putative annotation: N/A; putative formula: C21H23N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349733 SCANS=28194 59.014099 512.0 61.5518 42.0 71.014099 214.0 73.0298 74.0 78.329803 44.0 89.024902 114.0 101.025101 179.0 112.732201 48.0 113.0252 174.0 116.928703 49.0 136.017502 125.0 151.040802 999.0 155.710495 43.0 161.0466 51.0 195.103897 177.0 342.109894 62.0 357.135101 675.0 431.140808 90.0 475.141388 75.0 483.359985 50.0 501.307587 89.0 515.17572 94.0 561.292725 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349734 PEPMASS=438.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 240.0757 Da; putative annotation: N/A; putative formula: C11H16N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349734 SCANS=28195 82.030403 142.0 85.030098 20.0 92.051399 80.0 94.030701 201.0 107.039101 13.0 108.046799 565.0 109.042 59.0 110.025902 19.0 112.041801 68.0 124.0411 43.0 125.0728 17.0 126.056801 27.0 134.025208 24.0 135.0569 66.0 136.040497 999.0 151.050797 517.0 153.066101 56.0 177.065399 123.0 195.076401 36.0 198.039993 33.0 208.0634 28.0 239.067596 86.0 255.233002 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349735 PEPMASS=208.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 45.0351 Da; putative annotation: N/A; putative formula: H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349735 SCANS=28196 60.977901 19.0 76.971199 226.0 105.037102 65.0 106.041199 77.0 132.978806 69.0 133.031494 375.0 134.033401 915.0 134.134995 15.0 135.037292 63.0 148.060303 15.0 150.022095 29.0 150.031204 40.0 151.046799 15.0 161.008408 23.0 161.027206 15.0 163.026505 88.0 164.052505 31.0 165.052795 116.0 173.046707 39.0 177.016296 76.0 178.023499 287.0 179.025406 64.0 189.039093 66.0 191.0457 25.0 191.056793 190.0 192.046997 169.0 193.046204 999.0 194.047806 130.0 194.058594 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349736 PEPMASS=292.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dihydroxycoumarin (delta mass: 114.9908 Da; putative annotation: N/A; putative formula: C3HNO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ142_neg_1:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349736 SCANS=28197 62.004101 11.0 79.956398 10.0 96.959 10.0 104.0495 19.0 118.028999 31.0 121.028503 67.0 132.0448 96.0 134.024094 30.0 146.024002 43.0 148.039902 78.0 149.023804 56.0 158.024002 22.0 160.0401 11.0 163.003204 30.0 174.018997 53.0 175.026505 14.0 176.034698 92.0 177.018494 62.0 186.018997 31.0 190.014008 34.0 192.009506 12.0 192.029694 263.0 202.013901 40.0 204.029907 198.0 204.104294 13.0 204.139603 28.0 218.009506 62.0 220.024902 302.0 221.743103 38.0 246.004501 101.0 247.998398 20.0 248.020004 999.0 248.1306 19.0 292.010101 76.0 292.044189 11.0 292.086487 54.0 292.124786 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349737 PEPMASS=803.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Populoside (delta mass: 356.0896 Da; putative annotation: N/A; putative formula: C19H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:4951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349737 SCANS=28198 109.028198 15.0 133.028305 17.0 134.036194 21.0 135.0439 800.0 136.047394 24.0 161.0233 57.0 179.033997 999.0 180.037399 32.0 193.049606 35.0 327.123688 23.0 373.092712 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349738 PEPMASS=421.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 162.0496 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:16326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349738 SCANS=28199 51.255402 60.0 62.955502 73.0 68.346397 85.0 70.879799 83.0 78.957901 999.0 81.435898 72.0 96.968597 286.0 106.644302 86.0 138.979401 126.0 169.029907 98.0 200.332794 98.0 259.019989 176.0 268.438812 92.0 337.045898 95.0 421.068787 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349739 PEPMASS=390.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 211.1308 Da; putative annotation: N/A; putative formula: C10H17N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349739 SCANS=28200 59.014099 999.0 60.017399 84.0 71.014297 154.0 73.0299 73.0 77.077202 43.0 78.2649 44.0 84.359596 45.0 89.024803 70.0 97.209602 42.0 101.025101 163.0 102.028198 50.0 113.0252 61.0 119.035698 49.0 173.961807 45.0 210.121597 51.0 309.815887 133.0 389.779907 87.0 390.183899 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349740 PEPMASS=609.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Populoside (delta mass: 162.0313 Da; putative annotation: caffeic acid CollisionEnergy:205060; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349740 SCANS=28201 107.049004 11.0 133.028305 33.0 134.036102 32.0 135.043793 999.0 136.047195 24.0 161.023193 92.0 177.018204 11.0 179.033905 124.0 197.044601 17.0 283.060699 10.0 311.055908 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349741 PEPMASS=431.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 280.0369 Da; putative annotation: 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid; putative formula: C16H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349741 SCANS=28202 59.0131 17.0 71.013298 13.0 93.034599 18.0 117.034698 63.0 119.050797 20.0 121.029602 54.0 123.045303 55.0 133.029602 79.0 134.037903 17.0 135.045593 16.0 142.247101 10.0 145.029602 193.0 148.912003 10.0 161.024307 140.0 210.901596 10.0 216.505096 14.0 307.081787 82.0 313.087189 24.0 315.102295 27.0 316.075989 16.0 319.061798 109.0 325.087585 23.0 327.070587 13.0 330.087708 17.0 331.098511 15.0 340.072906 14.0 341.082001 101.0 342.089294 19.0 343.060211 23.0 343.098206 58.0 344.069611 14.0 357.078491 36.0 358.085297 24.0 359.092407 129.0 369.076996 31.0 371.056305 35.0 372.06311 43.0 385.071289 179.0 386.079712 88.0 387.087585 999.0 424.788513 12.0 431.078003 913.0 431.134796 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349742 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 274.0839 Da; putative annotation: Massbank:BML00688 Picrotoxinin; putative formula: C15H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349742 SCANS=28203 61.742298 10.0 67.018303 13.0 68.997704 193.0 69.033699 16.0 71.013298 84.0 81.034302 23.0 85.029099 64.0 91.018997 15.0 93.034798 20.0 97.029297 109.0 103.055 22.0 108.021698 833.0 109.029503 944.0 119.050201 50.0 121.029503 15.0 123.009003 21.0 123.045197 188.0 133.029602 17.0 147.045197 207.0 151.039993 421.0 152.011597 83.0 153.019196 143.0 175.0401 78.0 179.034897 36.0 205.051804 10.0 253.071594 84.0 297.061401 999.0 445.1138 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349743 PEPMASS=727.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.3568 Da; putative annotation: N/A; putative formula: C29H56O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349743 SCANS=28204 59.012501 163.0 69.358704 28.0 71.012398 160.0 83.110397 31.0 87.0075 33.0 89.023102 247.0 90.380203 34.0 101.023003 199.0 112.9841 33.0 113.023102 122.0 119.033699 99.0 125.023003 99.0 143.033707 50.0 161.044296 71.0 179.054901 34.0 235.082001 136.0 283.264404 734.0 305.087097 35.0 397.135101 999.0 415.145996 295.0 681.40509 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349744 PEPMASS=235.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 42.9294 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_50_1-neg:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349744 SCANS=28205 79.058098 24.0 97.034401 114.0 118.960701 31.0 120.970299 15.0 134.992493 12.0 137.947495 23.0 146.750504 22.0 148.018204 18.0 149.040802 12.0 151.000397 18.0 156.724701 49.0 162.809601 38.0 164.004303 58.0 164.911499 18.0 171.052307 11.0 172.975494 57.0 173.976898 31.0 175.039093 51.0 175.976593 33.0 177.045593 33.0 178.0616 14.0 178.975098 24.0 180.835007 12.0 189.113205 15.0 190.232498 23.0 190.963196 296.0 191.924194 999.0 193.007706 41.0 193.959106 19.0 198.933899 17.0 199.906204 16.0 200.891907 25.0 203.525101 15.0 205.179001 25.0 206.041199 18.0 206.997604 49.0 208.0401 18.0 211.972504 18.0 213.106003 58.0 214.141296 52.0 215.046204 11.0 216.971405 142.0 218.149506 81.0 218.792496 62.0 219.401306 16.0 221.146393 20.0 226.248901 14.0 227.201401 30.0 235.072693 37.0 236.101898 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349745 PEPMASS=277.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 100.0522 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep3:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349745 SCANS=28206 57.0341 92.0 59.013401 170.0 69.034103 57.0 71.013298 183.0 72.9925 68.0 73.0289 166.0 80.9645 106.0 83.0131 77.0 83.049599 62.0 85.028801 182.0 87.008003 999.0 87.044502 52.0 93.033798 47.0 95.0495 90.0 97.028603 106.0 99.044296 72.0 100.932701 230.0 101.023399 67.0 107.0495 72.0 109.028503 47.0 111.044296 103.0 112.0158 64.0 112.984802 72.0 113.023598 120.0 121.028801 134.0 121.0653 49.0 123.044502 56.0 125.023804 60.0 127.0392 94.0 129.018494 111.0 134.893997 182.0 136.0401 45.0 139.0392 48.0 143.034302 72.0 157.050003 72.0 177.055099 49.0 178.275101 147.0 189.127304 55.0 192.9879 48.0 231.085907 230.0 233.091995 114.0 233.116302 89.0 233.128098 48.0 241.791794 172.0 277.034912 54.0 277.052002 98.0 277.091003 877.0 277.106598 84.0 277.127594 140.0 277.143188 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349746 PEPMASS=487.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 206.0446 Da; putative annotation: N/A; putative formula: C8H16P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_RG6_01_3009:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349746 SCANS=28207 93.041397 31.0 131.049606 25.0 143.048203 115.0 236.426895 22.0 236.628906 16.0 237.091293 999.0 238.094193 21.0 281.078705 80.0 399.151611 13.0 443.138397 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349747 PEPMASS=613.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 438.2827 Da; putative annotation: N/A; putative formula: C19H30N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24e:scan:6699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349747 SCANS=28208 51.995998 20.0 55.0172 26.0 57.033001 61.0 58.004299 24.0 59.0121 82.0 68.147202 49.0 71.012199 354.0 72.991203 55.0 73.027901 59.0 75.007103 472.0 83.012199 43.0 85.027802 471.0 87.007103 115.0 89.022499 24.0 92.189003 55.0 95.012299 43.0 96.958504 163.0 99.007202 168.0 101.022598 180.0 111.007202 106.0 113.022797 684.0 113.030701 33.0 115.001602 33.0 117.017502 40.0 157.014694 25.0 161.044296 42.0 173.008194 53.0 175.0233 68.0 179.033798 31.0 214.4319 27.0 241.002106 41.0 247.509598 25.0 278.471008 25.0 331.248199 46.0 341.769104 26.0 437.272186 28.0 448.249786 24.0 475.293091 40.0 480.96759 31.0 493.303314 47.0 613.141418 29.0 613.307495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349748 PEPMASS=295.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349748 SCANS=28209 51.4044 25.0 56.349201 27.0 56.9053 27.0 58.004501 38.0 59.012299 331.0 70.107498 29.0 71.012299 554.0 71.048698 37.0 72.991501 77.0 73.346703 29.0 83.169403 32.0 85.028099 130.0 87.007202 57.0 89.022903 789.0 92.111099 47.0 95.012703 40.0 96.477699 30.0 101.023003 529.0 113.023201 275.0 115.038696 315.0 117.7397 39.0 119.033699 303.0 123.9608 38.0 131.034195 42.0 133.049393 106.0 161.045593 49.0 172.1875 32.0 185.850403 37.0 193.946701 37.0 251.077301 200.0 295.069885 23.0 295.103485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349749 PEPMASS=469.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.8675 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:12117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349749 SCANS=28210 71.012398 261.0 72.991798 13.0 73.028099 120.0 83.012497 40.0 85.028099 137.0 87.007599 15.0 89.022903 49.0 92.177597 22.0 95.012497 21.0 99.007401 46.0 101.016296 15.0 101.023003 330.0 112.984299 83.0 113.023102 140.0 113.030098 13.0 119.034203 14.0 125.023003 18.0 129.966995 13.0 129.974503 806.0 143.033997 20.0 159.029205 38.0 161.044601 132.0 197.962601 177.0 248.960693 15.0 263.149994 163.0 265.950714 97.0 333.937805 16.0 425.203003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349750 PEPMASS=721.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 238.1605 Da; putative annotation: N/A; putative formula: C13H23N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8235:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349750 SCANS=28211 107.010597 30.0 123.007301 25.0 124.017899 58.0 125.023598 256.0 126.029701 28.0 126.8601 14.0 140.010696 18.0 141.0168 47.0 151.002396 57.0 165.943695 14.0 166.9944 32.0 168.003799 83.0 169.013199 807.0 170.017105 118.0 181.011307 25.0 181.048203 18.0 193.013504 21.0 195.008896 14.0 211.024002 93.0 223.021393 19.0 235.022003 16.0 237.041306 16.0 241.031693 21.0 253.038605 29.0 271.046295 143.0 272.046387 41.0 295.045013 22.0 313.053589 94.0 314.059601 28.0 331.066986 57.0 423.060913 55.0 424.056793 36.0 465.070587 17.0 466.078186 16.0 467.160889 18.0 483.075897 197.0 484.082214 87.0 485.180908 28.0 486.170898 33.0 520.12738 16.0 551.20282 26.0 567.205505 64.0 568.211914 113.0 569.2323 125.0 637.170288 42.0 719.223877 237.0 719.311584 14.0 720.226685 687.0 720.594971 15.0 721.235596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349751 PEPMASS=517.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)- (delta mass: 56.0283 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349751 SCANS=28212 55.019299 21.0 57.034801 23.0 57.4743 19.0 59.014099 733.0 59.017899 26.0 63.802299 16.0 67.110298 18.0 71.014198 936.0 71.019203 29.0 73.0298 177.0 74.952301 16.0 76.593201 17.0 83.014297 64.0 85.0298 381.0 87.009102 54.0 89.024696 471.0 89.167397 16.0 90.799202 19.0 95.014198 122.0 99.0093 35.0 100.934402 36.0 101.024902 502.0 101.031403 18.0 112.986298 42.0 113.016602 14.0 113.025002 999.0 116.929199 119.0 119.0355 187.0 125.025101 33.0 131.035599 19.0 143.0354 42.0 161.045807 114.0 173.442703 17.0 179.056702 36.0 355.213104 38.0 371.130707 20.0 411.149292 29.0 471.168701 29.0 506.144104 19.0 517.09967 28.0 517.180176 29.0 517.266479 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349752 PEPMASS=757.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 608.2691 Da; putative annotation: N/A; putative formula: C38H41O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097181_n:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349752 SCANS=28213 59.012402 310.0 71.012398 152.0 73.028099 95.0 85.028 35.0 87.007103 16.0 89.022903 204.0 99.043701 163.0 101.023003 238.0 103.038803 66.0 111.043999 15.0 113.023201 35.0 115.038902 75.0 119.0336 73.0 127.038597 15.0 131.033707 63.0 143.033707 103.0 145.049103 18.0 163.059998 80.0 171.117294 19.0 175.096695 24.0 189.127808 79.0 205.070999 134.0 207.138504 459.0 209.117996 14.0 251.128906 999.0 255.438004 10.0 269.140289 46.0 286.960999 13.0 431.191193 95.0 493.970306 11.0 577.250427 34.0 757.30603 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349753 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 58.005 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349753 SCANS=28214 59.012199 248.0 59.6105 55.0 64.994499 65.0 67.063904 66.0 71.012001 173.0 75.007004 71.0 75.756699 62.0 77.198402 72.0 89.022598 217.0 96.958603 115.0 101.023201 115.0 113.023102 89.0 119.033798 77.0 123.963501 67.0 138.030899 203.0 153.054398 151.0 161.080902 321.0 174.955994 74.0 178.387497 71.0 182.0215 210.0 182.057999 73.0 189.948898 73.0 197.044601 999.0 197.081207 228.0 211.059494 134.0 223.058899 75.0 239.055206 447.0 245.035004 241.0 269.065613 87.0 291.041107 212.0 299.079803 88.0 359.097107 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349754 PEPMASS=302.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EA285154 Albuterol|Salbutamol|4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol (delta mass: 64.8421 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_Blank_start:scan:3649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349754 SCANS=28215 60.915501 65.0 90.578499 64.0 154.990799 133.0 159.043198 69.0 166.991592 154.0 174.406494 67.0 216.988297 632.0 217.010605 575.0 220.124893 75.0 236.998901 89.0 242.986801 80.0 254.985901 354.0 262.9935 118.0 282.979889 999.0 302.986603 481.0 303.161987 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349755 PEPMASS=387.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 194.1678 Da; putative annotation: N/A; putative formula: C13H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349755 SCANS=28216 53.331402 70.0 54.172001 71.0 55.0186 165.0 57.034302 150.0 58.427898 72.0 59.013599 568.0 62.101601 76.0 62.662399 83.0 62.665298 80.0 67.019302 94.0 69.981102 87.0 71.014 999.0 72.993103 553.0 75.008904 794.0 85.0298 563.0 85.962898 85.0 87.0093 180.0 95.014801 90.0 99.009499 212.0 113.025497 475.0 130.977997 95.0 175.024796 138.0 183.914307 127.0 207.345703 123.0 261.893799 103.0 280.467987 92.0 358.168915 100.0 387.202789 804.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349756 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside B (delta mass: 4.3652 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S002:scan:19284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349756 SCANS=28217 113.0243 89.0 120.014603 30.0 121.028999 36.0 143.109406 58.0 175.028702 132.0 291.122101 349.0 292.126007 147.0 294.125092 28.0 297.2099 158.0 298.217804 28.0 299.128113 37.0 385.167786 63.0 386.163788 53.0 395.125793 32.0 400.151794 32.0 409.143707 33.0 409.18869 44.0 411.2052 44.0 427.155487 34.0 429.201202 45.0 429.226196 67.0 430.2005 34.0 431.195801 84.0 449.126099 92.0 464.193298 104.0 464.21579 117.0 465.149292 111.0 465.189087 286.0 465.218292 76.0 465.25 29.0 465.291901 105.0 466.137909 35.0 466.203491 58.0 466.250793 35.0 467.157288 999.0 467.229095 165.0 467.263489 47.0 468.149902 105.0 468.194214 82.0 469.120087 46.0 469.13501 35.0 469.160889 215.0 469.199799 47.0 469.226013 70.0 470.113312 23.0 470.229706 47.0 471.125885 246.0 471.161011 87.0 471.172791 24.0 471.209808 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349757 PEPMASS=549.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 208.0235 Da; putative annotation: N/A; putative formula: C7H4N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002283:D1_TF_E_Lip_Neg:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349757 SCANS=28218 73.0289 71.0 79.956703 25.0 80.107597 17.0 83.013199 33.0 87.008003 15.0 89.023804 62.0 97.028702 67.0 101.023697 125.0 103.129303 15.0 112.181 14.0 112.985001 44.0 113.023697 52.0 113.185997 14.0 115.039497 19.0 119.034203 32.0 123.8703 16.0 125.023697 22.0 143.033997 42.0 161.037201 16.0 161.044601 321.0 162.844604 15.0 173.406494 108.0 179.055206 146.0 202.533401 15.0 203.074097 17.0 218.512497 15.0 220.541702 15.0 221.065506 145.0 248.694702 14.0 263.076294 33.0 265.146301 76.0 277.1651 18.0 277.182892 999.0 277.200592 35.0 278.186798 93.0 279.162598 74.0 281.086212 23.0 291.198914 79.0 292.201691 36.0 341.107605 82.0 345.170197 268.0 383.118011 197.0 415.98349 17.0 425.128693 84.0 443.137085 20.0 510.666412 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349758 PEPMASS=425.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALICIN (delta mass: 140.0376 Da; putative annotation: N/A; putative formula: C9H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349758 SCANS=28219 71.013397 28.0 81.034302 153.0 82.037804 42.0 83.050003 999.0 84.053398 302.0 85.054398 41.0 93.034599 102.0 94.037903 45.0 95.038803 12.0 109.029602 166.0 110.032997 42.0 111.034401 24.0 111.045303 59.0 112.048599 15.0 121.029701 338.0 122.033096 138.0 123.035103 62.0 123.045303 564.0 124.048698 210.0 125.050301 96.0 133.029602 19.0 137.024704 197.0 138.028 113.0 139.029404 60.0 145.030106 12.0 155.035294 283.0 156.038605 118.0 157.039902 108.0 161.024704 31.0 161.045898 12.0 351.364807 17.0 425.134308 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349759 PEPMASS=253.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 72.0575 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349759 SCANS=28220 55.018902 230.0 57.0345 77.0 57.0844 19.0 59.013802 128.0 59.977001 19.0 69.0345 136.0 70.069099 20.0 71.050201 131.0 72.293098 21.0 78.959 43.0 83.050201 70.0 96.061302 21.0 96.969597 31.0 97.065903 33.0 99.008698 555.0 100.016502 494.0 101.024597 30.0 109.065804 26.0 111.081497 79.0 115.039902 30.0 128.5224 23.0 135.081696 29.0 137.097198 37.0 139.076294 30.0 146.264801 21.0 147.117599 51.0 153.091995 126.0 163.113297 44.0 165.128494 231.0 173.097305 22.0 173.474304 24.0 181.123199 49.0 181.6409 21.0 191.107697 162.0 209.118301 999.0 227.450897 23.0 233.430496 21.0 235.098007 38.0 253.108398 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349760 PEPMASS=799.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 620.1947 Da; putative annotation: N/A; putative formula: C39H28N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349760 SCANS=28221 59.012402 179.0 61.572102 42.0 71.012398 209.0 85.027802 81.0 87.007401 65.0 89.022903 264.0 91.7994 208.0 93.032898 62.0 101.022903 229.0 108.603401 41.0 113.022903 309.0 119.0336 140.0 123.043404 58.0 125.023003 107.0 135.043793 88.0 137.023102 125.0 143.033401 57.0 143.504593 38.0 149.023804 53.0 151.038696 707.0 152.634506 41.0 161.0233 99.0 161.044296 88.0 175.093201 40.0 179.0336 62.0 179.055206 101.0 190.904404 39.0 193.0504 83.0 221.065903 106.0 253.071198 999.0 277.070587 48.0 295.080414 57.0 297.283905 47.0 298.122894 39.0 355.102997 267.0 362.235809 51.0 408.881592 50.0 438.207611 49.0 475.148285 48.0 517.155579 76.0 549.106018 77.0 598.736328 85.0 670.086426 80.0 736.99292 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349761 PEPMASS=807.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 628.3467 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C32H52O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349761 SCANS=28222 59.012798 999.0 62.1665 82.0 65.327797 96.0 69.545998 100.0 71.012802 803.0 73.028397 135.0 81.479698 88.0 85.028397 152.0 89.0233 869.0 101.0233 914.0 113.023499 634.0 119.033997 458.0 126.730301 97.0 129.018097 140.0 130.337494 86.0 143.033997 106.0 161.044403 181.0 179.054993 175.0 221.065903 223.0 226.531494 98.0 254.045593 112.0 300.075104 93.0 352.435089 101.0 381.59549 108.0 645.346619 169.0 726.215881 107.0 807.399902 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349762 PEPMASS=507.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 358.1255 Da; putative annotation: loganic acid; putative formula: C16H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349762 SCANS=28223 50.1535 29.0 51.465698 59.0 56.353401 46.0 59.012501 582.0 68.309097 24.0 71.012398 390.0 73.028099 187.0 74.362099 30.0 74.366203 24.0 78.957703 58.0 83.012398 64.0 85.028099 105.0 86.4841 27.0 89.023003 220.0 96.958801 28.0 96.968399 78.0 97.027802 28.0 99.007401 214.0 99.924301 243.0 101.023003 170.0 113.022797 90.0 115.918999 120.0 116.927002 252.0 125.022499 35.0 127.002197 25.0 131.0336 63.0 143.032394 32.0 149.044006 114.0 151.074799 43.0 157.592606 23.0 183.598206 31.0 191.055298 56.0 463.182007 999.0 463.233887 17.0 471.058289 80.0 507.084808 103.0 507.171204 899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349763 PEPMASS=773.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 610.2452 Da; putative annotation: N/A; putative formula: C33H43N2O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349763 SCANS=28224 59.012501 207.0 59.618801 47.0 68.222504 52.0 71.012497 245.0 73.028503 67.0 82.477402 55.0 85.028099 69.0 89.023102 368.0 92.894699 56.0 101.0233 277.0 113.023102 203.0 119.033798 170.0 143.033493 79.0 144.990494 115.0 145.049194 55.0 161.045105 82.0 465.322388 314.0 627.374329 296.0 681.296875 64.0 713.284424 200.0 727.301086 168.0 772.426575 253.0 773.429871 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349764 PEPMASS=235.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 72.0271 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349764 SCANS=28225 55.5228 35.0 65.596199 38.0 92.312302 35.0 117.033302 48.0 119.048599 124.0 125.023201 46.0 135.573395 35.0 146.035599 55.0 147.043396 116.0 148.052094 57.0 163.038605 142.0 163.245102 32.0 175.038895 141.0 176.046494 77.0 191.034302 40.0 192.041595 41.0 205.049896 59.0 211.710297 37.0 220.020294 22.0 220.036804 999.0 235.024704 62.0 235.060699 803.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349765 PEPMASS=420.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 241.1441 Da; putative annotation: N/A; putative formula: C12H15N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_26_HILICneg:scan:10358 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349765 SCANS=28226 41.2691 29.0 46.689701 37.0 70.030098 45.0 74.024597 198.0 81.288498 28.0 84.4963 30.0 88.040497 576.0 130.087799 77.0 135.732895 28.0 143.119202 306.0 152.073303 30.0 157.135101 96.0 162.856598 33.0 169.098694 87.0 181.098495 41.0 187.1091 71.0 199.145996 129.0 201.126404 61.0 202.048996 66.0 204.452805 31.0 214.155106 68.0 218.022705 51.0 243.136902 39.0 258.147186 138.0 259.168213 30.0 270.145508 88.0 282.147095 81.0 288.155701 44.0 295.528503 28.0 300.156799 999.0 312.157288 71.0 316.152191 43.0 330.167786 296.0 360.179901 106.0 402.184387 48.0 420.2005 927.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349766 PEPMASS=566.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 387.1895 Da; putative annotation: N/A; putative formula: C18H29NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-ACR12a:scan:7067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349766 SCANS=28227 59.012299 844.0 61.986801 999.0 71.0121 80.0 72.991699 13.0 73.027901 21.0 83.012299 15.0 85.027901 25.0 87.043701 14.0 89.022903 43.0 92.191704 18.0 96.958603 35.0 97.028 10.0 99.006897 18.0 101.022697 88.0 101.058998 13.0 111.007103 11.0 113.022797 51.0 119.033897 24.0 159.0289 10.0 161.044098 53.0 175.039093 19.0 179.054993 12.0 193.050201 13.0 255.196701 11.0 281.247986 26.0 390.180389 17.0 399.237488 65.0 417.249298 84.0 566.10437 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349767 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 418.126 Da; putative annotation: N/A; putative formula: C21H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:10396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349767 SCANS=28228 52.439201 35.0 58.966702 41.0 59.0131 467.0 62.1213 35.0 64.253098 40.0 71.013199 186.0 71.064003 42.0 73.028801 120.0 73.790398 37.0 79.055496 45.0 81.034103 54.0 85.0289 68.0 89.023903 113.0 91.608101 41.0 92.705002 41.0 93.034103 96.0 97.029297 68.0 101.024101 335.0 101.900497 41.0 102.816399 40.0 102.9935 44.0 103.039803 193.0 112.985497 74.0 119.034798 125.0 121.029503 189.0 125.0243 310.0 137.0242 556.0 143.034607 41.0 145.0504 50.0 163.061203 141.0 165.055695 110.0 169.014297 159.0 174.956207 203.0 195.065399 59.0 197.061203 57.0 227.071396 999.0 228.074997 163.0 242.943695 132.0 299.034088 44.0 307.104095 73.0 330.838196 49.0 410.093689 54.0 453.513885 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349768 PEPMASS=325.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 145.9444 Da; putative annotation: N/A; putative formula: C3H2N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349768 SCANS=28229 54.785801 80.0 59.012798 999.0 61.987301 232.0 71.012802 362.0 73.028397 302.0 83.012703 98.0 85.028503 145.0 87.007698 212.0 88.045601 80.0 89.023201 619.0 101.0233 643.0 101.722 90.0 113.023201 313.0 115.002899 106.0 115.039497 148.0 128.034302 217.0 129.037704 91.0 130.655502 82.0 143.033493 136.0 161.044693 190.0 163.059402 120.0 209.092407 198.0 265.093414 151.0 278.996185 139.0 281.009308 546.0 281.117004 111.0 281.150085 162.0 283.10321 288.0 325.102814 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349769 PEPMASS=529.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 188.0519 Da; putative annotation: N/A; putative formula: C8H14OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349769 SCANS=28230 54.275902 58.0 54.944302 51.0 59.012402 92.0 63.004398 59.0 63.085602 55.0 63.436501 57.0 65.957001 64.0 71.012299 199.0 75.007301 126.0 85.028297 110.0 89.023102 151.0 93.328499 73.0 96.958801 999.0 97.028297 95.0 100.815903 66.0 101.023102 140.0 105.767097 73.0 113.023201 265.0 113.144302 61.0 113.431396 74.0 119.033798 88.0 128.034393 128.0 133.113098 66.0 143.035095 74.0 157.030502 227.0 186.929001 198.0 187.040894 101.0 197.451401 67.0 205.0522 86.0 214.242599 77.0 221.066895 76.0 265.61969 72.0 283.942993 78.0 293.256195 85.0 529.158386 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349770 PEPMASS=329.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 154.0458 Da; putative annotation: N/A; putative formula: C8H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:4339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349770 SCANS=28231 54.0392 57.0 57.033001 124.0 59.009899 93.0 59.012501 801.0 71.012497 561.0 72.2509 57.0 72.559303 61.0 72.991699 240.0 73.028 83.0 75.007202 245.0 82.584 64.0 85.028099 999.0 85.512703 62.0 87.007301 278.0 89.023201 276.0 95.012802 213.0 99.007401 388.0 101.023201 79.0 103.002197 99.0 113.023102 722.0 115.002098 106.0 117.018204 162.0 137.163193 68.0 153.037003 130.0 153.091202 126.0 193.034302 73.0 197.730804 73.0 249.076599 120.0 249.114304 123.0 283.020691 95.0 312.221588 70.0 329.069214 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349771 PEPMASS=899.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 454.2637 Da; putative annotation: N/A; putative formula: C28H39O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_RE12_01_8386:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349771 SCANS=28232 115.920601 37.0 116.924797 12.0 125.023201 16.0 125.057297 30.0 137.022507 30.0 144.922806 25.0 146.963303 15.0 165.091995 87.0 181.086594 18.0 192.994598 14.0 195.063995 112.0 198.914902 13.0 201.008698 12.0 207.065994 60.0 208.745407 21.0 209.081604 999.0 221.082199 450.0 223.003296 21.0 223.374603 13.0 223.880005 14.0 245.989105 12.0 252.962494 13.0 263.130798 58.0 267.990295 12.0 277.142792 21.0 288.946686 16.0 288.98761 13.0 289.153595 19.0 298.992615 32.0 330.028412 12.0 357.170685 13.0 369.134491 77.0 381.134186 17.0 388.865692 12.0 427.214386 121.0 429.983795 12.0 441.22821 339.0 442.238708 60.0 445.225006 126.0 453.193787 15.0 453.23111 41.0 454.232391 15.0 459.232605 45.0 649.300293 68.0 650.294189 15.0 663.323608 181.0 664.332581 33.0 837.001282 13.0 899.1604 16.0 899.461609 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349772 PEPMASS=329.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 166.1358 Da; putative annotation: N/A; putative formula: C11H18O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349772 SCANS=28233 57.033501 449.0 59.012798 999.0 69.033798 44.0 71.013 65.0 71.0494 48.0 72.992104 67.0 73.028397 182.0 79.956299 128.0 83.049202 102.0 85.028397 56.0 87.007698 237.0 95.049202 72.0 97.064796 141.0 99.043999 90.0 111.080704 70.0 113.060097 115.0 113.0961 55.0 125.096497 68.0 127.075897 50.0 129.054794 59.0 129.090607 47.0 139.076202 96.0 139.112198 48.0 157.086304 383.0 171.102402 44.0 183.139008 133.0 187.096695 50.0 193.100006 75.0 197.117996 44.0 199.133804 120.0 201.113205 111.0 213.1492 98.0 219.638504 148.0 241.090302 49.0 243.159607 43.0 257.139801 76.0 267.106689 75.0 267.196686 122.0 269.145294 46.0 269.174805 223.0 271.191101 46.0 283.099915 71.0 285.2052 49.0 303.157593 58.0 311.187988 80.0 311.225098 51.0 329.105896 167.0 329.147186 228.0 329.196686 708.0 329.234406 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349773 PEPMASS=206.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-6-carbonitrile (delta mass: 64.9601 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349773 SCANS=28234 53.619999 22.0 62.5676 24.0 64.790901 20.0 65.383003 24.0 70.709396 21.0 72.993103 999.0 78.9589 25.0 82.0299 21.0 87.008904 29.0 87.045197 36.0 89.024399 40.0 96.045502 60.0 110.985497 164.0 112.985703 63.0 113.035797 39.0 114.056 71.0 125.097099 109.0 128.035294 71.0 139.037399 20.0 140.072006 23.0 141.067001 383.0 141.103394 28.0 142.070206 25.0 142.086899 29.0 152.996002 30.0 183.027603 254.0 185.021896 84.0 185.043304 177.0 185.056702 220.0 185.092896 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349774 PEPMASS=699.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 518.3459 Da; putative annotation: N/A; putative formula: C28H54O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:12374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349774 SCANS=28235 53.5555 105.0 57.4585 108.0 59.0131 815.0 61.02 120.0 61.851601 109.0 66.604897 114.0 71.0131 999.0 73.028801 518.0 73.806999 119.0 74.911301 153.0 85.028999 312.0 89.023903 615.0 90.529701 155.0 91.9133 188.0 100.430298 130.0 101.024101 960.0 101.546799 131.0 110.275002 183.0 112.985397 271.0 113.0242 427.0 140.347595 121.0 161.073303 161.0 181.067307 144.0 185.069 149.0 186.715805 136.0 225.457504 139.0 236.4832 155.0 245.362305 133.0 247.331207 149.0 257.935699 147.0 291.903809 128.0 336.105103 141.0 336.414307 147.0 348.621399 144.0 632.252991 150.0 653.408325 262.0 654.415222 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349775 PEPMASS=679.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 500.2384 Da; putative annotation: N/A; putative formula: C24H32N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349775 SCANS=28236 55.017899 38.0 57.033798 25.0 57.406101 22.0 59.012901 447.0 63.745201 21.0 64.409698 22.0 64.693604 21.0 68.906197 24.0 71.013 271.0 71.482697 52.0 73.028702 34.0 82.666801 26.0 83.013496 50.0 83.903297 27.0 85.028999 111.0 89.023804 285.0 91.891998 47.0 92.859497 25.0 95.013702 29.0 101.024101 266.0 104.250504 30.0 110.625397 25.0 112.998001 26.0 113.0242 252.0 119.034897 181.0 143.034805 51.0 161.045593 79.0 179.055603 127.0 196.227997 33.0 221.068298 41.0 270.360901 25.0 306.982788 27.0 372.397797 31.0 399.003815 27.0 481.265411 126.0 517.182312 31.0 636.257019 33.0 643.317627 999.0 679.293274 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349776 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 128.0262 Da; putative annotation: N/A; putative formula: C9H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349776 SCANS=28237 57.545399 26.0 59.012501 710.0 67.017601 28.0 69.437698 22.0 70.1194 45.0 70.123299 52.0 71.012497 309.0 72.493103 20.0 72.991898 55.0 73.673203 25.0 76.5466 21.0 82.188797 22.0 85.028198 87.0 87.007401 26.0 87.484497 22.0 89.023102 223.0 93.032997 122.0 95.012199 38.0 96.7761 27.0 101.023003 176.0 113.022903 80.0 119.0336 113.0 119.0485 94.0 145.028702 32.0 151.038803 39.0 155.0336 33.0 161.750397 25.0 163.038696 73.0 173.044296 271.0 191.054199 112.0 233.092896 30.0 332.136993 26.0 337.091888 31.0 337.106293 41.0 337.150513 999.0 337.192413 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349777 PEPMASS=681.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 488.3147 Da; putative annotation: N/A; putative formula: C30H48OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349777 SCANS=28238 57.033401 118.0 59.012798 210.0 69.0336 122.0 71.012802 243.0 71.049202 75.0 72.020599 51.0 72.992104 327.0 73.028503 175.0 83.012802 79.0 83.049202 84.0 85.028503 498.0 87.007896 305.0 87.044098 163.0 89.023598 61.0 95.012802 176.0 97.028603 206.0 99.007797 687.0 99.044197 680.0 101.023399 97.0 109.028397 56.0 109.065002 58.0 111.0075 86.0 112.984398 130.0 113.023499 507.0 115.039398 64.0 119.049202 71.0 123.007599 86.0 135.044403 52.0 140.011002 50.0 141.018494 999.0 142.022003 58.0 159.0289 143.0 163.039093 114.0 175.112305 49.0 223.133698 61.0 253.143997 118.0 267.160095 69.0 303.270996 52.0 303.302795 53.0 331.191406 96.0 421.259308 185.0 422.262085 71.0 503.302612 117.0 505.313904 97.0 506.312988 49.0 521.312622 572.0 522.315002 208.0 563.321228 104.0 663.344482 102.0 664.34613 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349778 PEPMASS=185.875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 75.8506 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_28_HILICneg:scan:17749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349778 SCANS=28239 50.146198 147.0 108.457001 170.0 110.015701 141.0 141.865906 694.0 149.899094 306.0 150.4944 141.0 167.908997 220.0 185.875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349779 PEPMASS=366.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349779 SCANS=28240 56.062698 19.0 59.012402 49.0 69.5653 22.0 71.012299 35.0 74.960403 62.0 84.012299 63.0 85.027901 38.0 87.007301 999.0 87.012703 42.0 91.791901 28.0 92.926498 98.0 94.923599 49.0 96.959 24.0 98.0597 180.0 100.0392 33.0 100.227798 20.0 113.023102 39.0 114.0233 55.0 119.033997 36.0 120.858704 26.0 122.139702 25.0 144.033798 40.0 144.966003 141.0 156.033707 38.0 159.156006 23.0 170.0448 139.0 186.044403 97.0 204.055405 55.0 221.677597 25.0 276.077515 30.0 296.839386 23.0 308.096588 32.0 366.108002 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349780 PEPMASS=249.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 70.0778 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6458:QC20200804QCX03N:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349780 SCANS=28241 52.627899 62.0 55.0172 70.0 55.183701 60.0 56.873199 64.0 59.0121 999.0 61.986599 157.0 71.0121 494.0 73.027496 103.0 81.283203 65.0 83.0121 127.0 84.505302 92.0 85.027603 410.0 88.038399 117.0 89.022697 104.0 93.180199 79.0 99.007103 105.0 101.022598 776.0 113.022697 191.0 119.033302 94.0 130.941895 598.0 132.028198 130.0 135.029404 617.0 145.965607 337.0 147.945099 105.0 157.860992 88.0 160.075607 131.0 161.044403 111.0 165.955093 388.0 189.9552 109.0 207.9664 382.0 249.134003 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349781 PEPMASS=197.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 29.9732 Da; putative annotation: N/A; putative formula: H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349781 SCANS=28242 65.0019 81.0 68.996803 79.0 78.918701 74.0 78.957703 226.0 81.033302 89.0 81.951698 79.0 83.012497 259.0 91.017601 233.0 109.028 999.0 117.133301 71.0 124.014603 73.0 125.023003 217.0 136.059204 77.0 137.023102 373.0 138.031097 87.0 139.0392 89.0 142.008194 87.0 149.023804 66.0 151.002304 124.0 153.017899 822.0 153.054199 232.0 153.677002 65.0 167.034195 132.0 196.894196 162.0 197.044601 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349782 PEPMASS=637.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 488.3879 Da; putative annotation: N/A; putative formula: C32H48N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096978_n:scan:2408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349782 SCANS=28243 53.428501 97.0 55.4086 114.0 59.012501 674.0 59.0149 114.0 65.341103 98.0 71.012299 629.0 72.9916 138.0 78.957497 157.0 85.028198 195.0 89.023003 999.0 101.023003 272.0 102.700996 136.0 112.984596 215.0 113.023003 454.0 119.033897 446.0 121.028503 192.0 124.989899 142.0 131.0336 154.0 131.626007 131.0 156.4655 129.0 170.981995 137.0 171.102005 286.0 173.311295 122.0 203.489502 128.0 251.015106 135.0 297.242889 168.0 365.232788 144.0 526.912415 152.0 637.421326 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349783 PEPMASS=208.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIMETHOXYBENZOIC ACID"" (delta mass: 27.0102 Da; putative annotation: N/A; putative formula: CHN)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349783 SCANS=28244 59.239498 17.0 66.585197 20.0 67.017502 27.0 75.181503 23.0 76.959396 19.0 78.957497 115.0 87.923897 78.0 91.799004 28.0 93.033203 81.0 102.018402 27.0 103.9188 99.0 106.0411 68.0 107.048897 999.0 108.020203 40.0 108.052299 43.0 119.048897 119.0 121.028198 98.0 135.044205 113.0 136.930801 61.0 137.023102 48.0 138.031601 34.0 151.002808 85.0 163.039093 78.0 164.042297 59.0 164.070602 281.0 164.925797 58.0 165.018402 57.0 166.026398 47.0 180.065704 27.0 184.563095 24.0 194.0215 40.0 208.060806 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349784 PEPMASS=333.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 163.0465 Da; putative annotation: N/A; putative formula: C2HN11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_2:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349784 SCANS=28245 61.008999 16.0 70.028603 73.0 82.028503 39.0 84.007797 41.0 100.039001 11.0 112.002899 10.0 114.018402 244.0 114.035698 16.0 115.019302 12.0 125.039299 157.0 125.9925 11.0 126.009804 14.0 126.018501 796.0 126.035599 999.0 127.021698 20.0 127.039001 18.0 143.049896 13.0 144.029099 164.0 144.046295 84.0 145.030304 106.0 152.014999 29.0 169.029694 22.0 170.025803 169.0 187.0401 60.0 188.036407 374.0 296.056488 15.0 297.053314 111.0 314.067413 16.0 315.063995 118.0 332.078186 30.0 333.074585 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349785 PEPMASS=843.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 682.2227 Da; putative annotation: N/A; putative formula: C33H39N4O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B6:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349785 SCANS=28246 59.014099 139.0 61.336498 80.0 71.014297 285.0 72.993401 133.0 73.029999 148.0 75.009102 116.0 78.959396 82.0 79.782303 66.0 83.014297 137.0 85.029999 194.0 86.238098 70.0 87.0093 276.0 89.025101 141.0 95.014503 60.0 97.029701 95.0 99.010002 80.0 99.045898 94.0 100.040901 224.0 101.025101 228.0 112.040802 165.0 113.024902 398.0 125.001404 78.0 125.025902 72.0 126.057198 148.0 127.040703 133.0 128.0354 75.0 129.020706 73.0 142.051697 139.0 143.0354 121.0 160.422897 63.0 161.046295 124.0 177.041199 98.0 262.092804 99.0 287.019592 61.0 312.507904 63.0 383.120209 76.0 565.839905 65.0 843.268188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349786 PEPMASS=474.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 107.3813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:24090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349786 SCANS=28247 59.015202 25.0 61.990898 33.0 94.922401 36.0 108.898201 29.0 135.917999 11.0 165.979202 47.0 255.2379 96.0 257.141998 112.0 265.148895 999.0 266.147888 128.0 266.168304 30.0 267.139008 150.0 289.184601 63.0 297.147797 48.0 323.101715 364.0 325.107605 17.0 339.0802 347.0 340.075897 17.0 341.080414 119.0 363.1203 140.0 365.100006 88.0 365.118896 18.0 366.104309 35.0 367.109192 97.0 380.697296 54.0 387.121399 18.0 397.046997 18.0 399.031586 74.0 401.070709 37.0 403.054108 55.0 405.184387 37.0 408.747894 74.0 410.250305 56.0 413.016907 56.0 430.689606 19.0 431.256897 38.0 452.645386 59.0 454.674591 59.0 454.998291 39.0 456.333588 39.0 456.7258 79.0 457.365814 79.0 460.298096 20.0 460.999695 40.0 462.210205 79.0 463.25351 20.0 464.244812 59.0 467.121307 60.0 468.964203 60.0 473.177307 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349787 PEPMASS=454.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 261.1523 Da; putative annotation: N/A; putative formula: C19H19N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_55NEG:scan:4646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349787 SCANS=28248 71.014 83.0 72.993202 64.0 73.029404 22.0 75.008904 152.0 85.029701 209.0 87.009003 68.0 89.024498 21.0 95.013802 33.0 99.008698 22.0 101.024399 30.0 103.003899 19.0 113.024696 247.0 114.027802 17.0 115.003799 13.0 115.698997 10.0 116.011497 18.0 131.035202 29.0 133.014603 15.0 157.014496 13.0 163.024902 11.0 175.024994 32.0 190.475998 10.0 193.036301 77.0 278.112915 26.0 454.189087 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349788 PEPMASS=773.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 594.3794 Da; putative annotation: N/A; putative formula: C35H46N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349788 SCANS=28249 54.327301 18.0 55.180099 20.0 59.012901 229.0 59.439999 19.0 69.979897 20.0 71.012901 126.0 71.323997 16.0 73.028603 54.0 74.350998 17.0 78.324203 19.0 79.201302 19.0 83.012604 20.0 85.028603 45.0 87.007797 29.0 89.023598 90.0 99.008003 24.0 101.023598 177.0 103.0392 42.0 104.809303 21.0 105.888901 19.0 106.938004 20.0 110.592102 21.0 113.023598 129.0 115.075699 999.0 116.927803 87.0 119.034203 34.0 125.023804 29.0 143.034195 51.0 161.0448 102.0 163.060593 44.0 167.874695 20.0 208.002502 20.0 227.322998 22.0 228.078094 20.0 281.863892 24.0 371.406006 20.0 465.286987 45.0 483.297089 123.0 560.183289 21.0 611.342529 75.0 628.530884 19.0 629.355591 142.0 665.477173 19.0 671.231323 23.0 727.428101 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349789 PEPMASS=635.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 152.2396 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_12:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349789 SCANS=28250 53.226501 15.0 54.031502 14.0 58.028301 28.0 58.908001 19.0 59.621399 14.0 72.044403 17.0 72.9916 30.0 73.380402 15.0 82.028297 44.0 98.0233 381.0 98.029297 26.0 100.0392 24.0 112.156898 20.0 122.890099 16.0 125.023201 199.0 127.306297 21.0 136.0755 74.0 151.002701 44.0 153.101898 89.0 154.086304 23.0 155.117996 147.0 161.070999 34.0 163.0867 142.0 168.004898 26.0 169.013199 999.0 179.081207 68.0 181.097305 831.0 183.113205 37.0 191.034805 30.0 193.013794 38.0 199.108093 452.0 211.024307 160.0 217.119202 224.0 221.045105 189.0 241.034302 25.0 265.115601 21.0 271.046814 113.0 313.055908 154.0 399.224609 217.0 465.068115 69.0 483.080597 39.0 599.341309 163.0 635.09082 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349790 PEPMASS=380.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 201.0999 Da; putative annotation: N/A; putative formula: C9H15NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:5027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349790 SCANS=28251 55.018101 11.0 57.033901 16.0 57.385899 13.0 58.005299 34.0 59.013199 91.0 65.671799 14.0 71.013298 352.0 72.992599 44.0 73.029198 19.0 82.874802 14.0 83.013298 54.0 83.991096 13.0 84.656502 15.0 84.810997 13.0 85.029198 57.0 89.024002 74.0 89.613998 11.0 94.688301 12.0 95.013603 14.0 100.076797 79.0 100.1586 15.0 101.024399 72.0 102.698196 13.0 111.081596 57.0 113.024399 50.0 119.035103 40.0 124.263802 14.0 126.0924 23.0 128.071701 56.0 128.1073 16.0 156.103104 32.0 200.092606 98.0 218.103699 33.0 290.193115 14.0 320.246185 16.0 362.144287 77.0 380.156006 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349791 PEPMASS=410.697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 217.6616 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349791 SCANS=28252 59.013699 15.0 69.284401 18.0 79.954803 21.0 79.957497 514.0 79.960297 11.0 80.956703 12.0 80.965302 84.0 81.953201 30.0 88.420403 11.0 88.655701 11.0 96.959801 14.0 99.392799 10.0 106.981003 133.0 114.844299 10.0 124.0075 33.0 125.935997 11.0 126.8992 11.0 135.028305 12.0 136.040497 34.0 137.0439 26.0 192.989899 158.0 217.129807 11.0 220.549805 19.0 276.629303 470.0 277.13681 999.0 277.162689 243.0 277.181305 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349792 PEPMASS=847.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 506.3378 Da; putative annotation: N/A; putative formula: C27H55O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8477:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349792 SCANS=28253 85.030502 48.0 89.001999 24.0 89.224098 31.0 95.013702 29.0 101.024399 113.0 113.031502 85.0 125.019699 63.0 129.021805 50.0 143.033203 80.0 149.044998 53.0 159.023407 73.0 161.043106 525.0 162.047806 41.0 179.054993 215.0 201.103302 34.0 221.069702 140.0 243.363602 33.0 245.072601 39.0 246.064896 32.0 261.894989 36.0 323.10199 132.0 324.1008 71.0 358.9823 35.0 428.126709 51.0 477.331207 88.0 639.385071 153.0 640.363525 46.0 792.52771 15.0 799.978882 32.0 801.430786 999.0 801.560913 41.0 802.435608 117.0 833.243225 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349793 PEPMASS=483.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 304.255 Da; putative annotation: N/A; putative formula: C24H32O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:13020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349793 SCANS=28254 52.48 77.0 53.000401 82.0 58.348999 79.0 59.0131 608.0 62.3582 79.0 63.246899 81.0 71.0131 360.0 73.023697 106.0 78.150597 84.0 81.187302 90.0 85.028801 275.0 86.0709 93.0 87.008301 142.0 89.023903 300.0 91.9132 125.0 97.821297 96.0 101.024002 329.0 105.0214 92.0 111.867203 99.0 113.0243 693.0 119.034698 107.0 125.024399 258.0 146.245697 100.0 153.502899 86.0 161.045502 158.0 162.076706 104.0 165.913193 91.0 169.014099 349.0 177.671204 94.0 187.097397 99.0 203.944901 101.0 208.345596 106.0 209.170197 94.0 233.155304 126.0 275.201599 211.0 277.216797 680.0 300.999298 296.0 319.227509 219.0 338.570404 92.0 424.540802 96.0 466.037415 110.0 478.747314 110.0 483.310089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349794 PEPMASS=632.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 483.1898 Da; putative annotation: N/A; putative formula: C21H26N9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_C3:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349794 SCANS=28255 51.101398 66.0 53.681499 85.0 59.0131 225.0 60.1679 81.0 71.013298 350.0 82.146599 104.0 89.024101 459.0 125.024399 211.0 131.035095 164.0 149.044998 112.0 175.542801 115.0 277.123413 350.0 293.089905 219.0 295.134308 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349795 PEPMASS=367.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of quinine (delta mass: 43.9456 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_10ng_pH2_2_neg:scan:3251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349795 SCANS=28256 96.920998 193.0 122.926804 13.0 149.038101 70.0 205.079605 86.0 305.166687 16.0 323.170593 94.0 367.074188 999.0 367.122589 270.0 367.179413 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349796 PEPMASS=289.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ozagrel (delta mass: 62.0582 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349796 SCANS=28257 88.033997 20.0 88.044296 68.0 93.037903 10.0 109.027702 11.0 113.0317 55.0 116.074699 163.0 126.094902 117.0 127.055 35.0 128.036102 59.0 129.105103 999.0 130.079803 24.0 130.0896 131.0 140.072403 99.0 143.116302 62.0 144.119293 63.0 152.072403 154.0 155.120102 182.0 157.1008 39.0 165.0289 54.0 165.099594 13.0 165.109604 40.0 169.086807 41.0 170.0784 122.0 173.076996 55.0 183.108398 42.0 187.113907 121.0 188.092102 86.0 201.066803 59.0 201.121506 118.0 215.104095 92.0 227.091797 110.0 227.141296 16.0 245.085205 33.0 245.115997 390.0 289.125092 80.0 289.139404 53.0 289.1651 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349797 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 80.0473 Da; putative annotation: N/A; putative formula: C3H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_96:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349797 SCANS=28258 227.208405 14.0 231.085098 21.0 244.989502 14.0 246.976395 11.0 249.014694 11.0 257.043396 11.0 269.268707 14.0 271.08429 20.0 274.371887 12.0 287.196014 15.0 289.023987 22.0 303.196808 16.0 305.078308 14.0 307.086914 15.0 309.237091 20.0 315.06601 42.0 317.224701 14.0 327.231415 18.0 331.334198 18.0 333.126587 66.0 341.161896 24.0 345.265289 19.0 349.147003 26.0 351.173401 18.0 357.256012 15.0 359.071411 175.0 361.242188 11.0 370.97229 11.0 375.145996 34.0 376.165802 21.0 377.150208 235.0 383.195801 11.0 385.099915 51.0 389.238892 39.0 391.083191 25.0 402.074799 27.0 403.18869 305.0 405.194702 27.0 415.28009 13.0 419.105804 49.0 420.260193 164.0 421.133606 999.0 426.553314 12.0 429.167511 44.0 432.140106 26.0 433.251404 85.0 434.093903 15.0 444.889801 13.0 446.090912 77.0 447.145203 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349798 PEPMASS=459.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:6832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349798 SCANS=28259 59.012199 999.0 71.012199 116.0 73.027802 38.0 83.012299 18.0 85.027802 29.0 87.007103 11.0 87.043602 11.0 89.022797 46.0 99.007202 12.0 101.022797 104.0 101.059097 13.0 113.022797 60.0 119.033501 19.0 161.044205 33.0 399.239594 12.0 417.25 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349799 PEPMASS=551.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 64.1762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:12078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349799 SCANS=28260 55.089401 106.0 56.1245 84.0 59.013 631.0 62.675499 85.0 63.167599 80.0 66.068497 93.0 67.697601 97.0 68.538498 108.0 71.0131 855.0 73.0289 252.0 76.042999 117.0 79.986504 93.0 80.065399 97.0 83.013298 175.0 85.028999 533.0 89.024002 369.0 89.880798 91.0 90.503799 133.0 95.724701 101.0 99.0084 198.0 101.0242 999.0 112.985497 139.0 113.020401 97.0 113.024498 441.0 125.024399 159.0 131.569305 101.0 161.045395 167.0 161.414093 124.0 164.659103 101.0 165.097794 105.0 169.014404 177.0 171.020096 132.0 232.880905 101.0 254.429398 113.0 254.441803 114.0 326.442902 117.0 343.285614 258.0 348.212097 129.0 383.001099 120.0 456.420898 129.0 505.338287 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349800 PEPMASS=587.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 408.2146 Da; putative annotation: N/A; putative formula: C22H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Pre:scan:11586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349800 SCANS=28261 50.129799 55.0 54.6082 52.0 55.387798 53.0 55.8974 53.0 56.4389 58.0 59.013 999.0 60.3661 58.0 60.7467 56.0 65.493202 62.0 70.796501 62.0 71.013199 232.0 73.028801 125.0 85.029099 73.0 85.065498 108.0 85.384804 66.0 89.023903 211.0 91.914001 135.0 101.024002 367.0 112.985397 519.0 113.024399 247.0 119.034798 78.0 125.097 118.0 131.034805 87.0 137.0979 72.0 139.040207 149.0 161.045807 108.0 168.370193 70.0 169.014206 121.0 187.097794 83.0 189.077194 131.0 194.195801 73.0 213.956406 72.0 291.428406 80.0 293.1763 100.0 349.946503 70.0 370.204895 84.0 424.274811 85.0 473.836304 79.0 547.670776 81.0 555.572021 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349801 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349801 SCANS=28262 57.033501 206.0 59.012798 442.0 69.0336 161.0 71.013 162.0 72.992104 450.0 73.028397 381.0 75.007698 192.0 83.012604 156.0 85.028503 280.0 87.008003 343.0 95.0494 134.0 97.028297 238.0 99.007599 156.0 99.044098 284.0 101.023399 222.0 107.049202 151.0 109.028801 174.0 110.023697 176.0 111.007797 158.0 111.044197 134.0 113.023201 169.0 116.927399 162.0 123.044098 273.0 124.039597 184.0 125.0233 157.0 135.080505 128.0 139.039505 136.0 149.060394 134.0 151.076401 140.0 159.081299 141.0 161.059998 139.0 163.0755 161.0 165.054504 132.0 173.096893 132.0 175.076294 135.0 179.071198 137.0 187.075195 137.0 189.091705 134.0 201.091797 157.0 213.092102 142.0 217.086395 181.0 219.417801 323.0 219.445297 236.0 255.139297 138.0 257.118408 131.0 259.100586 129.0 377.127411 150.0 409.151093 158.0 435.128815 133.0 453.147095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349802 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU110654 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 27.9937 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349802 SCANS=28263 82.004601 12.0 91.017403 29.0 92.0252 74.0 95.012299 129.0 107.048798 10.0 108.020203 659.0 109.039001 11.0 119.012497 26.0 120.020103 27.0 121.028099 53.0 123.007202 15.0 135.044006 31.0 135.080307 59.0 136.015305 259.0 151.038803 143.0 178.813904 14.0 179.033905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349803 PEPMASS=339.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.1623 Da; putative annotation: N/A; putative formula: C13H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E4_422:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349803 SCANS=28264 59.012901 416.0 65.9244 100.0 69.759903 120.0 69.763901 93.0 71.013199 352.0 73.028801 159.0 78.6875 123.0 85.0289 127.0 89.024002 368.0 101.024101 717.0 113.0243 172.0 159.630493 119.0 161.046494 148.0 199.170807 188.0 234.393799 107.0 319.212799 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349804 PEPMASS=1065.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380406-01!3-[(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-2-acetamidopropanoic acid (delta mass: 533.0952 Da; putative annotation: N/A; putative formula: C32H25NO-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A6_RA6_01_2968:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349804 SCANS=28265 118.959198 13.0 154.295105 12.0 162.024399 256.0 223.038406 17.0 225.059006 24.0 227.0383 14.0 243.011902 15.0 253.050598 32.0 255.031799 21.0 256.021912 28.0 257.0513 14.0 264.043701 15.0 267.025909 36.0 268.039001 21.0 269.044708 83.0 279.069702 34.0 280.071411 13.0 281.047485 23.0 282.049408 12.0 284.011993 52.0 285.024994 114.0 292.042786 17.0 295.059387 15.0 297.0401 318.0 298.040314 19.0 299.059814 12.0 307.057098 134.0 308.03949 92.0 309.038788 26.0 311.046906 12.0 313.018707 15.0 323.052094 34.0 323.996887 18.0 324.064392 21.0 325.071411 365.0 327.037598 49.0 335.05191 26.0 341.062805 39.0 351.059601 64.0 352.061188 17.0 353.066101 55.0 355.056885 12.0 369.064392 324.0 370.070007 52.0 385.038086 33.0 403.048889 999.0 404.053986 103.0 405.049805 11.0 531.093689 15.0 532.091919 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349805 PEPMASS=371.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 162.0446 Da; putative annotation: N/A; putative formula: C6H11O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:2816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349805 SCANS=28266 54.5312 82.0 55.881699 84.0 59.012402 999.0 64.515602 88.0 69.942902 104.0 71.012398 171.0 73.028397 103.0 85.028198 116.0 93.833 101.0 101.023003 169.0 161.044601 138.0 168.726303 112.0 189.225693 101.0 209.0811 134.0 249.134995 450.0 270.733612 106.0 291.145294 607.0 371.205994 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349806 PEPMASS=358.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 183.9425 Da; putative annotation: N/A; putative formula: CN2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:6087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349806 SCANS=28267 57.032902 51.0 59.012299 602.0 67.353996 48.0 71.012398 199.0 73.798103 46.0 75.007301 198.0 78.957802 89.0 85.027901 556.0 87.006897 80.0 89.022903 85.0 95.012398 172.0 99.007004 189.0 103.0019 80.0 113.013802 53.0 113.022697 999.0 117.017303 114.0 127.000198 85.0 127.964401 49.0 128.033493 96.0 130.0858 61.0 144.134705 54.0 153.017502 95.0 161.806198 50.0 168.041 327.0 175.022903 88.0 176.927902 287.0 183.065201 187.0 194.936996 890.0 194.954803 254.0 201.023895 103.0 217.001495 455.0 217.719803 53.0 223.281204 56.0 258.931885 136.0 276.888611 96.0 276.940094 637.0 277.068512 61.0 358.892395 77.0 358.967987 106.0 359.091614 98.0 359.13681 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349807 PEPMASS=277.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nalidixic acid (delta mass: 46.0318 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240901_NEG_B1:scan:4074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349807 SCANS=28268 59.0144 24.0 92.928299 56.0 121.030098 28.0 126.905998 28.0 144.058701 46.0 159.082108 999.0 172.053101 205.0 187.076797 271.0 205.089203 44.0 231.068298 67.0 233.119507 134.0 249.078201 45.0 277.109894 69.0 277.146515 117.0 277.181702 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349808 PEPMASS=741.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 562.3359 Da; putative annotation: N/A; putative formula: C39H47OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:2808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349808 SCANS=28269 59.011101 51.0 59.013802 471.0 59.827301 36.0 71.014 258.0 80.965202 92.0 87.008698 86.0 89.024399 545.0 92.204399 43.0 97.029404 64.0 101.0243 328.0 103.446701 39.0 113.024498 128.0 119.034897 131.0 125.0242 143.0 143.034805 100.0 161.045807 66.0 171.102402 44.0 179.056107 56.0 187.369705 43.0 209.079498 307.0 217.107407 61.0 225.007797 57.0 235.081894 143.0 237.230392 49.0 269.212006 49.0 279.232391 151.0 287.076599 52.0 297.24411 477.0 305.087799 67.0 397.134796 715.0 415.145905 999.0 445.16861 66.0 457.155487 121.0 644.303711 43.0 673.373596 56.0 705.40387 230.0 741.366394 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349809 PEPMASS=195.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PHENYLETHANOLAMINE (delta mass: 58.953 Da; putative annotation: N/A; putative formula: H-2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_6_MSMS_70_200_HIL_NEG:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349809 SCANS=28270 58.045502 59.0 59.966599 74.0 64.784103 63.0 66.558098 59.0 67.677299 67.0 73.723503 76.0 75.336197 63.0 75.962097 89.0 76.9702 94.0 99.925797 498.0 108.021698 154.0 136.016602 999.0 137.019699 92.0 177.903595 118.0 193.869507 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349810 PEPMASS=469.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)- (delta mass: 67.9911 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G2_GG2_01_8238:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349810 SCANS=28271 99.4002 74.0 132.658493 83.0 137.060501 162.0 191.141602 81.0 201.129898 228.0 205.047501 130.0 219.136703 401.0 235.127396 96.0 263.127014 999.0 401.192993 180.0 409.006805 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349811 PEPMASS=325.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 31.0281 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349811 SCANS=28272 53.268799 123.0 66.604202 141.0 71.464699 135.0 71.542999 153.0 77.071899 235.0 90.119499 182.0 92.528198 118.0 96.163597 123.0 97.339897 129.0 98.210098 129.0 102.280701 206.0 108.8479 194.0 116.5214 200.0 118.925903 176.0 132.668701 206.0 145.649796 206.0 155.993393 176.0 169.968704 223.0 185.773407 147.0 189.165695 200.0 206.914001 247.0 207.142899 188.0 213.028595 182.0 218.801697 194.0 223.178696 135.0 232.596497 182.0 233.157806 182.0 236.046005 235.0 238.229904 176.0 239.038803 212.0 239.125595 159.0 249.920395 182.0 250.081497 441.0 251.026901 235.0 253.047302 429.0 254.059006 170.0 266.032013 235.0 267.053802 323.0 280.04599 194.0 281.039795 511.0 281.104706 200.0 282.058502 200.0 286.779907 159.0 294.083191 159.0 295.058014 999.0 295.225311 235.0 309.085205 253.0 310.077606 341.0 311.076599 141.0 325.095612 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349812 PEPMASS=527.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU087453 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 362.1208 Da; putative annotation: N/A; putative formula: C28H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349812 SCANS=28273 50.2341 45.0 51.687199 64.0 59.012402 237.0 65.747002 36.0 70.591202 104.0 71.012604 240.0 78.693604 46.0 85.028 46.0 89.022797 50.0 89.684196 38.0 93.033203 923.0 95.012802 62.0 101.022598 44.0 108.020103 51.0 121.064301 93.0 136.015198 136.0 137.022903 896.0 137.032898 71.0 151.038803 117.0 151.075394 61.0 165.054504 67.0 177.054398 77.0 177.251694 44.0 177.810196 40.0 179.033493 315.0 203.609406 45.0 209.044998 104.0 239.054901 290.0 239.819504 39.0 253.847198 47.0 299.076691 60.0 342.965607 42.0 377.143494 92.0 407.169495 61.0 433.151215 80.0 465.11911 52.0 465.178497 999.0 477.139709 160.0 497.165894 217.0 509.166199 277.0 527.173401 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349813 PEPMASS=384.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.0223 Da; putative annotation: N/A; putative formula: C11H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349813 SCANS=28274 57.0331 56.0 59.012402 242.0 59.014999 54.0 71.012299 151.0 72.991699 64.0 73.9506 53.0 75.007301 114.0 82.315903 56.0 84.311401 63.0 85.027901 426.0 87.007202 98.0 95.012497 103.0 99.007301 130.0 108.434196 81.0 113.023003 472.0 135.030304 123.0 139.815308 60.0 149.047302 226.0 150.043594 87.0 150.054901 999.0 163.063599 69.0 170.919205 61.0 175.024094 100.0 326.089813 82.0 348.069794 819.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349814 PEPMASS=609.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.1832 Da; putative annotation: N/A; putative formula: C33H22N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349814 SCANS=28275 55.017399 31.0 59.009399 32.0 59.012501 909.0 61.986801 36.0 71.008499 28.0 71.012398 667.0 72.991699 86.0 73.028099 207.0 83.012398 97.0 85.028 265.0 87.007401 94.0 89.023003 999.0 91.800499 48.0 95.012398 109.0 97.028099 82.0 99.007301 96.0 101.023003 847.0 109.028099 36.0 113.023003 814.0 119.0336 388.0 125.023201 82.0 131.0336 51.0 133.028397 33.0 135.0439 221.0 143.033707 86.0 149.044495 29.0 151.002808 53.0 151.039001 66.0 161.023407 368.0 161.044006 191.0 163.111801 27.0 179.034393 110.0 179.054901 167.0 197.044998 26.0 203.055099 33.0 207.101898 74.0 212.051102 48.0 221.065994 305.0 225.113297 42.0 243.029099 25.0 255.029205 82.0 263.076996 27.0 271.024506 160.0 285.040405 81.0 300.027008 602.0 301.034393 245.0 369.154785 88.0 447.151703 35.0 531.207886 176.0 609.146484 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349815 PEPMASS=251.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 40.0325 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349815 SCANS=28276 52.724602 39.0 57.034801 63.0 59.014099 650.0 68.9963 51.0 71.014198 605.0 73.0298 243.0 82.030098 225.0 83.014198 102.0 83.033401 75.0 85.0299 267.0 85.151497 40.0 89.024902 143.0 98.9571 46.0 99.009598 58.0 100.041 129.0 101.025101 560.0 111.158897 42.0 112.986099 288.0 113.025002 229.0 119.398102 41.0 123.825401 49.0 123.837097 58.0 126.0205 155.0 127.0243 97.0 134.722595 48.0 142.947998 67.0 144.031006 46.0 159.029999 55.0 160.920303 59.0 161.046707 163.0 176.916794 98.0 178.895996 48.0 178.983994 47.0 194.890701 486.0 194.925797 387.0 196.9944 61.0 204.912292 78.0 205.070694 72.0 206.890396 333.0 206.979202 119.0 222.885498 999.0 222.921997 330.0 250.848206 44.0 250.880096 70.0 251.024094 70.0 251.075699 85.0 251.115601 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349816 PEPMASS=357.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 178.0474 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349816 SCANS=28277 50.958698 25.0 53.9809 27.0 59.012501 434.0 68.8106 32.0 71.009003 37.0 71.012398 454.0 73.027901 35.0 75.050903 34.0 78.957397 38.0 85.028099 156.0 87.007401 42.0 89.017601 57.0 89.023003 999.0 92.114098 29.0 95.012299 37.0 96.007301 35.0 99.007401 70.0 100.532097 28.0 101.023003 269.0 102.091301 29.0 113.023003 535.0 119.033203 89.0 119.515099 28.0 121.554901 27.0 121.747704 29.0 123.846397 28.0 128.033905 37.0 131.0336 125.0 147.107697 29.0 147.276596 29.0 149.044693 188.0 161.044098 87.0 164.320602 29.0 179.055099 41.0 191.055496 50.0 223.589996 33.0 229.716599 33.0 229.739197 33.0 247.648804 28.0 270.872986 30.0 311.09671 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349817 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0694 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087809:Interlab-LC-MS_Lab2_A15M_Neg_MS2_Rep3:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349817 SCANS=28278 50.895199 50.0 53.308899 64.0 54.510899 56.0 57.033199 59.0 58.262501 60.0 59.0126 216.0 62.873901 58.0 68.1213 56.0 71.012604 245.0 72.991898 73.0 73.028297 66.0 75.007698 220.0 78.958199 106.0 85.028801 396.0 87.008102 204.0 89.023804 162.0 91.002998 297.0 95.013603 89.0 96.959999 117.0 101.024101 139.0 113.024803 551.0 125.010399 79.0 129.019394 127.0 131.035095 92.0 163.061096 98.0 170.912094 78.0 175.025406 75.0 177.959702 69.0 187.771698 66.0 210.156403 72.0 261.062195 126.0 277.7052 83.0 279.071198 90.0 290.049805 75.0 293.089111 118.0 293.125092 93.0 302.912506 79.0 326.301208 73.0 339.093414 999.0 339.129303 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349818 PEPMASS=529.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 440.1677 Da; putative annotation: 4-(Prop-2-en-1-yl)phenyl 6-O-hexopyranosylhexopyranoside; putative formula: C21H28O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098423_n:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349818 SCANS=28279 57.0331 69.0 59.009998 71.0 59.012402 999.0 61.603699 59.0 62.586899 66.0 71.012299 182.0 72.511803 77.0 73.297501 68.0 85.532303 78.0 89.022903 160.0 91.571098 74.0 98.0 73.0 101.023102 118.0 127.048302 73.0 157.085999 227.0 187.898804 92.0 226.026993 83.0 276.241089 107.0 320.122894 96.0 427.489807 85.0 469.140503 103.0 497.16629 95.0 529.166687 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349819 PEPMASS=279.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 144.21 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_097_NEG_11Oct16_Lola-WCSH8005:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349819 SCANS=28280 59.283298 51.0 73.185097 34.0 111.219597 95.0 127.057404 50.0 135.022903 57.0 137.163101 18.0 155.111496 109.0 178.022202 78.0 179.024597 30.0 191.181793 383.0 195.296005 76.0 197.1465 54.0 209.251694 45.0 217.334503 20.0 219.1642 138.0 221.117294 79.0 233.179306 88.0 235.215698 999.0 242.883194 46.0 243.743393 145.0 245.214996 65.0 250.850494 110.0 252.293701 28.0 261.249695 178.0 262.314209 137.0 278.306396 52.0 279.505615 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349820 PEPMASS=296.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 3.0049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No2_EtOAc_68_1_743_sub:scan:3153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349820 SCANS=28281 64.175797 13.0 71.016602 15.0 97.067001 17.0 120.056602 24.0 127.078598 17.0 129.854706 15.0 147.051895 16.0 148.053406 177.0 148.101196 16.0 149.060303 29.0 150.571503 16.0 151.111603 17.0 163.145203 15.0 164.0867 53.0 170.693298 17.0 176.084793 28.0 176.296707 21.0 177.096207 139.0 177.134903 29.0 178.095901 45.0 190.102295 36.0 192.115402 23.0 192.135803 23.0 193.163696 13.0 193.179092 18.0 204.1194 27.0 205.126694 339.0 206.131104 51.0 207.142395 27.0 218.811203 18.0 219.199707 13.0 220.105194 13.0 220.151703 580.0 220.189407 108.0 220.249298 31.0 220.308594 31.0 221.157593 999.0 221.237 47.0 221.260605 62.0 222.159805 117.0 222.225906 17.0 223.079498 18.0 223.1633 13.0 236.109802 767.0 236.1931 33.0 236.311707 14.0 237.111603 167.0 237.199707 14.0 249.188797 22.0 293.176788 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349821 PEPMASS=219.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 44.0511 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201908_SW_4567_neg:scan:5497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349821 SCANS=28282 59.0135 18.0 71.986801 15.0 79.822403 17.0 79.9571 27.0 81.766098 19.0 84.174797 17.0 93.691101 19.0 97.5159 18.0 112.511703 19.0 119.050003 17.0 133.011795 18.0 133.065994 30.0 138.537201 15.0 147.081497 34.0 157.102203 33.0 160.956406 22.0 173.097107 107.0 175.0224 39.0 175.040207 23.0 175.058807 142.0 175.067001 28.0 175.076294 488.0 175.112701 999.0 184.422806 17.0 201.091599 23.0 209.023804 42.0 219.0298 39.0 219.048294 68.0 219.066605 329.0 219.085007 147.0 219.1026 444.0 219.138901 265.0 219.1754 54.0 219.505798 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349822 PEPMASS=178.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.8839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_D10_34:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349822 SCANS=28283 55.018101 62.0 57.033798 27.0 58.005199 31.0 59.013 999.0 61.815102 24.0 62.389599 24.0 64.170403 24.0 69.033997 25.0 71.0093 43.0 71.0131 952.0 73.028801 385.0 73.124199 27.0 75.735497 26.0 78.964996 82.0 83.013199 62.0 85.028999 145.0 87.008598 27.0 89.018501 44.0 89.023903 697.0 91.039398 41.0 96.155998 30.0 96.957901 921.0 96.975304 41.0 97.0289 91.0 98.971497 489.0 100.966904 27.0 101.024002 764.0 102.975304 72.0 113.024101 102.0 115.039597 65.0 119.034698 172.0 122.969002 111.0 131.034302 48.0 144.871307 87.0 146.868301 131.0 149.045502 39.0 160.934204 675.0 160.946396 61.0 161.044296 32.0 163.060593 117.0 173.681396 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349823 PEPMASS=253.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 72.0201 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_14:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349823 SCANS=28284 55.0173 86.0 65.264099 49.0 78.660301 51.0 79.447502 47.0 109.063797 256.0 135.044205 69.0 139.037994 121.0 139.075897 55.0 147.079895 92.0 165.053802 101.0 165.091293 103.0 181.048203 71.0 191.070099 108.0 191.105194 76.0 209.080597 715.0 209.114807 68.0 212.2444 55.0 253.071793 999.0 253.108398 186.0 253.135193 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349824 PEPMASS=506.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 18.0064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E6_GE6_01_3045:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349824 SCANS=28285 174.025604 52.0 174.135605 17.0 177.082993 41.0 197.081802 138.0 210.108505 39.0 250.147705 98.0 255.115799 75.0 290.173615 999.0 291.664307 12.0 295.15799 12.0 308.184814 19.0 462.278015 23.0 488.263397 65.0 506.273712 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349825 PEPMASS=187.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ascladiol Z (delta mass: 32.027 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:15_Schmitt_Kopplin_A45M_Neg_MS2_2_28_07_2021:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349825 SCANS=28286 53.039902 52.0 53.041401 34.0 55.018501 189.0 55.020699 121.0 55.923599 34.0 57.034 34.0 65.039299 52.0 67.055199 86.0 67.0569 69.0 73.030098 34.0 79.954697 34.0 79.955597 34.0 79.957397 34.0 79.958397 34.0 79.961098 34.0 81.035004 362.0 81.037804 86.0 81.039597 69.0 81.044197 34.0 83.043297 17.0 83.047096 155.0 83.050797 827.0 83.054497 138.0 83.057297 69.0 83.060097 52.0 83.062897 34.0 83.066597 52.0 83.544403 17.0 83.776802 17.0 85.449402 17.0 87.006203 17.0 93.030197 17.0 93.033096 69.0 93.035103 121.0 93.040001 34.0 97.066902 34.0 107.047798 52.0 107.049896 52.0 109.029099 241.0 111.034897 34.0 111.037102 34.0 111.0457 999.0 111.0532 138.0 111.057503 103.0 111.0597 34.0 137.012405 34.0 137.023102 172.0 137.026703 121.0 137.029099 69.0 187.009399 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349826 PEPMASS=226.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 57.9754 Da; putative annotation: N/A; putative formula: H-1N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D2:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349826 SCANS=28287 50.012001 13.0 58.800598 12.0 59.013599 31.0 70.855202 29.0 71.013802 64.0 78.959099 409.0 79.297997 13.0 89.0243 18.0 92.928001 271.0 94.925003 171.0 96.669601 16.0 96.969597 999.0 101.0243 27.0 102.988701 113.0 130.983597 358.0 136.917603 28.0 138.609497 14.0 154.928207 91.0 158.978394 272.0 167.356705 13.0 168.990799 75.0 169.030594 24.0 181.072205 102.0 209.117905 17.0 227.127701 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349827 PEPMASS=397.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 234.162 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349827 SCANS=28288 57.0336 202.0 59.012798 999.0 68.994698 85.0 71.012901 119.0 71.049202 108.0 72.992104 194.0 73.028297 149.0 75.007599 94.0 83.049202 138.0 85.028297 138.0 85.064796 78.0 87.007896 108.0 87.044098 110.0 95.048698 96.0 96.959099 161.0 97.064697 101.0 99.007797 172.0 99.044098 119.0 109.028 79.0 112.984703 81.0 115.039101 87.0 119.049103 106.0 123.044098 88.0 125.0597 76.0 149.096207 74.0 151.074799 85.0 151.112305 84.0 163.038803 85.0 217.682098 330.0 251.168396 70.0 267.138397 66.0 275.13031 73.0 291.195496 131.0 301.181488 73.0 303.289612 76.0 307.190399 68.0 311.092285 96.0 311.164001 68.0 319.192596 73.0 329.232788 69.0 335.185089 103.0 337.201996 79.0 339.217804 158.0 351.217285 541.0 352.220215 126.0 353.193115 114.0 353.238586 85.0 355.15451 111.0 397.180389 318.0 397.233887 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349828 PEPMASS=196.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 59.9434 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349828 SCANS=28289 55.018299 17.0 63.023499 22.0 64.018799 51.0 65.002899 16.0 65.014 10.0 65.0392 149.0 65.9981 68.0 66.0345 17.0 67.018501 78.0 68.997803 51.0 75.023697 32.0 80.026497 12.0 81.034401 29.0 88.019096 16.0 93.0345 84.0 95.013702 11.0 108.021599 49.0 109.029404 923.0 109.050697 11.0 110.024597 28.0 121.029404 27.0 122.024696 194.0 123.032501 30.0 134.024704 19.0 136.016296 14.0 137.024307 104.0 138.019501 98.0 139.027405 44.0 140.035202 999.0 150.019501 132.0 166.014404 33.0 180.017593 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349829 PEPMASS=767.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 422.1585 Da; putative annotation: N/A; putative formula: C22H30O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349829 SCANS=28290 57.751701 39.0 66.388496 40.0 74.081299 34.0 113.641197 36.0 146.037003 198.0 149.023697 98.0 150.031296 384.0 151.038696 60.0 161.060196 81.0 164.047302 160.0 165.054901 999.0 179.070694 377.0 195.065598 342.0 218.831299 75.0 218.856705 233.0 244.529694 38.0 271.651001 44.0 312.100098 48.0 313.107086 82.0 327.122894 102.0 343.119202 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349830 PEPMASS=1074.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Migrastatin (delta mass: 586.3484 Da; putative annotation: N/A; putative formula: C38H50O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E3_GE3_01_3221:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349830 SCANS=28291 97.065002 97.0 106.040398 22.0 110.025398 42.0 123.047501 28.0 124.038803 61.0 124.060898 23.0 125.098099 64.0 136.044006 20.0 137.059204 36.0 149.112198 38.0 151.075394 559.0 152.080994 29.0 154.084793 45.0 159.077698 36.0 177.090302 50.0 179.105194 23.0 179.142395 25.0 180.066803 248.0 180.370804 24.0 181.074005 31.0 182.082703 80.0 183.090393 30.0 191.107895 955.0 192.110703 99.0 192.148605 21.0 197.077896 32.0 201.082901 29.0 210.116501 80.0 213.124496 23.0 222.1194 45.0 231.136703 122.0 246.166306 29.0 247.634094 29.0 250.145096 195.0 251.160599 26.0 260.133698 52.0 261.148804 26.0 272.168304 22.0 278.137695 101.0 290.176788 999.0 291.180511 171.0 293.002686 21.0 308.178986 28.0 390.218506 22.0 456.25589 20.0 488.264404 76.0 489.280304 20.0 502.284485 47.0 520.293518 525.0 521.296814 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349831 PEPMASS=1073.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Acetyl-.beta.-D-fructofuranosyl 6-O-((2E)-3-phenylprop-2-enoyl)-.alpha.-D-glucopyranoside (delta mass: 560.1944 Da; putative annotation: N/A; putative formula: C27H44O2S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E2_RE2_01_8488:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349831 SCANS=28292 89.028198 14.0 113.025002 20.0 121.029198 15.0 147.006302 17.0 147.045105 999.0 147.084106 12.0 147.177597 10.0 148.047806 99.0 161.060104 60.0 169.067703 10.0 171.989395 13.0 177.009399 11.0 231.065796 15.0 264.980804 10.0 305.081207 21.0 311.071503 11.0 315.058105 18.0 323.095703 24.0 453.139313 235.0 454.12381 43.0 513.164917 100.0 521.196899 15.0 557.133423 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349832 PEPMASS=228.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 70.996 Da; putative annotation: N/A; putative formula: CHN3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:3852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349832 SCANS=28293 51.996799 39.0 59.012199 50.0 65.996902 76.0 71.317398 33.0 81.989601 37.0 89.907898 40.0 90.9897 90.0 97.752403 36.0 106.984596 60.0 111.710999 42.0 133.998199 219.0 157.995697 178.0 161.009201 90.0 182.991699 98.0 185.007294 381.0 228.997498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349833 PEPMASS=196.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-omega-Acetylhistamine (delta mass: 43.9471 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:4056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349833 SCANS=28294 58.0289 59.0 58.029301 75.0 58.029701 56.0 79.955299 52.0 79.956001 124.0 79.956596 203.0 79.957298 230.0 79.958 160.0 79.958702 85.0 80.037498 68.0 80.038101 71.0 81.044403 105.0 81.045097 174.0 81.045799 202.0 81.046501 144.0 81.047203 78.0 93.044998 84.0 93.045898 97.0 93.0467 68.0 110.0681 60.0 110.069199 207.0 110.070297 516.0 110.071404 852.0 110.072502 999.0 110.073601 714.0 110.074699 390.0 110.075798 117.0 124.004501 134.0 124.005798 235.0 124.007202 312.0 124.008499 248.0 124.009804 146.0 134.072098 61.0 154.058197 142.0 154.059998 259.0 154.061798 364.0 154.063599 311.0 154.065399 188.0 154.067307 73.0 196.024094 81.0 196.026703 133.0 196.029297 153.0 196.031906 108.0 196.0345 58.0 196.065506 51.0 196.0681 122.0 196.070694 200.0 196.073303 230.0 196.075897 162.0 196.078506 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349834 PEPMASS=297.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 134.0655 Da; putative annotation: N/A; putative formula: C9H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_A12:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349834 SCANS=28295 57.033798 187.0 58.0317 67.0 59.013199 999.0 62.597198 67.0 63.750999 73.0 65.1269 72.0 65.7817 80.0 70.019402 86.0 71.0131 126.0 73.0289 192.0 83.049698 178.0 85.029198 178.0 89.023903 145.0 97.029198 142.0 99.044998 137.0 101.024399 257.0 115.0401 198.0 117.281898 97.0 124.080498 81.0 140.209198 88.0 150.347305 89.0 163.061996 131.0 165.128799 96.0 205.072403 158.0 207.139099 96.0 209.117294 161.0 240.584198 90.0 253.144302 101.0 269.140503 247.0 297.135101 312.0 297.171387 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349835 PEPMASS=544.847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 365.7906 Da; putative annotation: N/A; putative formula: C9H2S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096880_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349835 SCANS=28296 56.192501 46.0 59.012299 226.0 59.518002 55.0 71.012299 247.0 73.028198 84.0 74.299301 43.0 75.007103 138.0 78.957497 72.0 85.028 105.0 86.159698 70.0 87.007301 93.0 89.023003 373.0 92.9263 55.0 96.958702 999.0 96.964401 98.0 97.028198 60.0 101.023102 283.0 102.955704 67.0 104.033997 62.0 113.0233 242.0 119.033501 95.0 128.034607 130.0 131.033203 90.0 161.0448 105.0 179.054398 72.0 195.965103 64.0 202.902893 974.0 216.919006 64.0 221.066895 135.0 228.919403 160.0 243.609802 55.0 260.875885 67.0 262.921387 62.0 265.153687 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349836 PEPMASS=561.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cynarin (delta mass: 46.0141 Da; putative annotation: N/A; putative formula: H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G12_GG12_01_3146:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349836 SCANS=28297 173.046097 112.0 179.034302 486.0 191.056793 692.0 353.089691 999.0 353.979004 68.0 356.043213 81.0 515.112976 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349837 PEPMASS=835.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 656.3462 Da; putative annotation: N/A; putative formula: C39H48N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349837 SCANS=28298 59.012798 411.0 63.140999 117.0 65.201103 136.0 71.012802 361.0 72.992104 436.0 73.028397 304.0 78.468102 173.0 80.6791 114.0 80.693802 102.0 81.603401 103.0 85.015999 100.0 85.6502 126.0 85.925598 102.0 89.023399 327.0 96.075897 103.0 97.028198 124.0 99.256302 106.0 101.0233 999.0 105.445099 112.0 113.023399 197.0 116.1362 122.0 119.033897 191.0 119.839996 99.0 131.034195 145.0 135.029007 333.0 143.033997 149.0 146.580704 111.0 147.646393 132.0 150.270096 124.0 161.044205 166.0 163.060196 176.0 167.379593 110.0 167.397293 107.0 177.142303 109.0 178.186493 120.0 181.3181 104.0 191.018097 145.0 191.724396 130.0 237.3965 118.0 242.300293 136.0 303.508789 404.0 457.616486 128.0 563.70343 129.0 758.255005 154.0 779.06543 158.0 789.390686 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349838 PEPMASS=797.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 622.2991 Da; putative annotation: N/A; putative formula: C27H43N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349838 SCANS=28299 55.9021 87.0 56.703499 89.0 56.756599 106.0 58.519501 93.0 59.012402 224.0 60.9519 104.0 71.012398 179.0 85.028 268.0 86.971397 118.0 91.792503 278.0 95.012604 165.0 96.958801 169.0 98.699303 111.0 100.972504 107.0 103.002403 147.0 113.023003 768.0 174.544693 221.0 175.025101 189.0 211.132706 999.0 260.429291 138.0 385.1698 189.0 480.375214 129.0 766.575195 254.0 797.322327 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349839 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349839 SCANS=28300 57.033501 399.0 59.012699 456.0 71.012703 197.0 72.991997 147.0 73.028397 213.0 75.007797 99.0 83.012802 71.0 83.049301 204.0 85.028397 211.0 87.007698 999.0 95.049202 119.0 97.028198 147.0 97.064598 273.0 99.044296 257.0 109.065002 121.0 111.007301 95.0 111.043999 127.0 111.080498 119.0 113.0233 116.0 113.0597 174.0 115.038902 103.0 125.0597 145.0 127.0392 220.0 129.0177 73.0 135.080704 80.0 137.059906 107.0 137.0961 83.0 139.075394 147.0 143.0336 74.0 143.070206 76.0 153.054398 94.0 153.0914 99.0 160.839706 74.0 165.091904 86.0 167.070206 104.0 169.086395 79.0 179.106796 142.0 197.118103 82.0 222.718094 135.0 223.097702 91.0 241.107193 118.0 267.125488 106.0 271.082703 108.0 271.116089 76.0 285.133087 118.0 311.113586 120.0 329.084412 164.0 329.123596 605.0 329.161896 137.0 329.233795 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349840 PEPMASS=733.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 390.1493 Da; putative annotation: N/A; putative formula: C23H23N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8445:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349840 SCANS=28301 163.075699 122.0 179.065308 344.0 215.087906 325.0 343.138611 999.0 389.143585 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349841 PEPMASS=269.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 103.0422 Da; putative annotation: N/A; putative formula: C7H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-neg-dda:scan:10558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349841 SCANS=28302 50.030201 10.0 57.419601 10.0 62.457001 12.0 67.701897 11.0 67.814102 12.0 79.955299 19.0 91.404297 30.0 91.410301 27.0 92.049301 838.0 102.033798 75.0 103.041298 27.0 104.043098 20.0 104.0494 319.0 107.049103 137.0 107.131699 13.0 108.043999 52.0 116.049004 32.0 117.043701 13.0 118.991501 70.0 121.052002 37.0 127.169701 12.0 131.060196 46.0 132.044403 579.0 133.064697 18.0 136.039001 12.0 183.091705 18.0 197.096207 53.0 198.092102 30.0 207.092697 127.0 207.174698 84.0 208.076401 28.0 215.082306 22.0 215.144806 334.0 223.086899 165.0 223.174103 13.0 225.103104 999.0 225.185699 236.0 251.165298 29.0 268.982788 67.0 269.092896 269.0 269.175507 409.0 269.211914 38.0 269.249298 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349842 PEPMASS=313.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 164.1566 Da; putative annotation: N/A; putative formula: C12H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349842 SCANS=28303 56.9328 67.0 59.012901 353.0 65.460701 62.0 71.012703 153.0 83.612701 73.0 129.054596 87.0 145.333496 78.0 181.158493 92.0 221.707397 280.0 241.179794 220.0 251.199707 153.0 253.1819 403.0 269.211914 117.0 277.182007 411.0 283.025208 104.0 292.985992 127.0 295.191589 938.0 295.226288 132.0 303.149506 87.0 313.071686 710.0 313.107697 103.0 313.16629 147.0 313.201813 999.0 313.239105 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349843 PEPMASS=317.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 164.0696 Da; putative annotation: N/A; putative formula: C7H8N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349843 SCANS=28304 53.1642 67.0 54.5443 78.0 56.347698 75.0 57.034199 97.0 59.6796 76.0 65.002899 191.0 69.260696 74.0 71.272797 87.0 72.446503 76.0 82.482399 96.0 83.013802 153.0 95.013702 113.0 95.954803 75.0 99.3414 79.0 102.576599 77.0 107.013901 367.0 107.037498 87.0 109.029404 999.0 124.016403 158.0 125.024399 120.0 127.946602 78.0 135.008896 97.0 137.035507 875.0 151.003494 394.0 152.011505 99.0 153.019302 107.0 156.209396 76.0 163.003296 183.0 163.427307 79.0 194.997498 237.0 202.649399 93.0 309.760193 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349844 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.1747 Da; putative annotation: N/A; putative formula: C10H21N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349844 SCANS=28305 59.013599 25.0 65.039597 20.0 71.013802 24.0 79.957603 999.0 94.9814 142.0 106.981598 48.0 107.051102 13.0 124.992302 273.0 125.001503 11.0 135.046204 98.0 163.041 53.0 178.064499 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349845 PEPMASS=381.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 188.9342 Da; putative annotation: N/A; putative formula: C5H3NOS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349845 SCANS=28306 57.033199 117.0 59.012402 289.0 59.874699 28.0 59.8941 28.0 60.0158 30.0 60.029202 30.0 60.2901 28.0 71.012299 634.0 72.0159 110.0 72.9916 387.0 73.028099 64.0 73.995003 40.0 78.984497 143.0 85.028 728.0 86.031197 167.0 87.007202 64.0 88.010597 32.0 89.023003 201.0 91.794701 43.0 95.012497 141.0 96.015701 81.0 99.924202 999.0 100.932404 80.0 101.022797 40.0 113.022903 714.0 114.026199 233.0 115.002098 102.0 115.901299 55.0 115.919098 248.0 116.9272 140.0 118.521599 31.0 121.028603 33.0 124.9562 34.0 131.203003 37.0 132.904602 235.0 133.013 82.0 134.017303 36.0 137.022797 58.0 141.959305 47.0 156.928604 143.0 168.946304 123.0 175.023407 76.0 183.969406 134.0 198.939407 137.0 210.957001 612.0 242.929901 79.0 284.979614 45.0 381.9729 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349846 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 154.038 Da; putative annotation: N/A; putative formula: C6H6N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349846 SCANS=28307 67.0187 171.0 78.9589 870.0 80.965599 31.0 87.007896 97.0 96.969803 291.0 111.008003 999.0 111.026703 37.0 131.0466 20.0 138.980301 103.0 150.981598 160.0 168.993393 113.0 173.010193 378.0 175.065002 46.0 183.047394 94.0 192.990997 181.0 198.075195 24.0 199.062103 307.0 221.063904 52.0 280.027802 204.0 323.025787 649.0 323.039398 94.0 323.065308 375.0 323.109985 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349847 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monomethyl phthalate (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:6919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349847 SCANS=28308 57.033501 74.0 59.012699 69.0 66.033798 53.0 67.017799 122.0 71.048897 87.0 75.0075 40.0 81.033501 102.0 83.049103 84.0 88.039299 109.0 89.0233 132.0 93.0336 173.0 97.028801 61.0 99.008003 40.0 107.085701 259.0 108.020699 111.0 109.028397 76.0 113.023201 132.0 119.0494 36.0 123.044197 686.0 135.080597 999.0 136.015594 49.0 137.060501 66.0 137.096298 151.0 146.959 45.0 147.055695 51.0 147.080399 86.0 149.096298 44.0 161.061005 40.0 163.039505 51.0 163.0755 186.0 165.054901 103.0 165.091507 642.0 166.025604 77.0 175.075806 71.0 175.094101 50.0 175.112595 50.0 178.063797 52.0 179.071198 102.0 193.049896 187.0 193.085297 210.0 193.103806 48.0 195.065399 40.0 207.029907 54.0 209.080307 70.0 219.029602 78.0 219.101898 75.0 224.202805 42.0 237.039703 143.0 237.075104 360.0 237.115005 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349848 PEPMASS=682.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 341.0327 Da; putative annotation: N/A; putative formula: C13H15N3O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:4958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349848 SCANS=28309 59.0149 40.0 73.028099 80.0 74.294601 34.0 82.032997 34.0 85.026901 80.0 86.031601 34.0 87.006699 80.0 89.024002 119.0 97.031799 40.0 98.035202 34.0 101.0215 159.0 102.022697 34.0 112.010803 34.0 113.019997 80.0 114.0233 34.0 115.041496 34.0 119.0354 40.0 130.0298 34.0 143.031799 199.0 144.037003 80.0 149.038498 34.0 159.026306 80.0 160.025604 80.0 161.042404 999.0 161.550995 34.0 162.049805 119.0 177.046204 40.0 179.052795 647.0 180.058395 159.0 181.083801 40.0 189.034698 80.0 202.038605 40.0 226.063202 40.0 249.073898 40.0 261.83139 34.0 263.083588 119.0 263.626404 34.0 264.083008 119.0 266.839905 34.0 279.082489 40.0 280.088196 34.0 281.091095 34.0 293.050995 40.0 310.089203 34.0 312.099487 34.0 339.10379 40.0 340.098297 40.0 341.10199 80.0 342.112488 40.0 681.419495 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349849 PEPMASS=531.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 356.2906 Da; putative annotation: N/A; putative formula: C25H40O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:13279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349849 SCANS=28310 54.490002 68.0 55.464401 81.0 59.013199 114.0 61.987701 90.0 64.186203 70.0 66.544502 79.0 71.013397 298.0 75.008301 161.0 75.289597 75.0 78.958702 153.0 79.3293 88.0 81.064697 85.0 82.117104 93.0 85.029198 292.0 91.914398 148.0 95.013702 153.0 99.008797 200.0 103.003502 170.0 112.985901 126.0 113.024498 673.0 114.424797 80.0 117.069298 98.0 121.925797 87.0 139.0466 82.0 147.550003 84.0 175.025101 151.0 182.453506 101.0 195.288803 82.0 195.976395 95.0 236.144897 96.0 247.173599 99.0 249.063202 97.0 267.073395 126.0 281.248291 999.0 282.252289 166.0 342.059814 97.0 487.342896 173.0 531.317688 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349850 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 73.0164 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E2:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349850 SCANS=28311 58.817101 62.0 59.013199 588.0 71.013199 454.0 72.992302 69.0 79.003304 68.0 89.024002 999.0 93.1203 73.0 97.273804 78.0 101.0242 184.0 113.024498 156.0 119.034798 135.0 138.904694 75.0 149.044205 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349851 PEPMASS=405.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 78.01 Da; putative annotation: N/A; putative formula: C5H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349851 SCANS=28312 52.699902 29.0 54.838699 30.0 59.471298 34.0 61.987801 38.0 68.108704 32.0 81.034103 162.0 83.013496 168.0 83.049797 271.0 93.0345 487.0 95.013901 52.0 97.029602 58.0 107.0504 46.0 109.029404 372.0 111.045502 90.0 114.4366 45.0 119.050499 185.0 120.768898 41.0 121.029503 734.0 123.045097 999.0 125.0242 40.0 137.024399 439.0 155.035004 121.0 161.060699 44.0 161.475693 39.0 163.003906 48.0 171.080795 60.0 173.060303 173.0 189.054703 68.0 197.061096 60.0 203.831604 39.0 205.050201 111.0 213.091995 72.0 243.066299 76.0 255.102005 40.0 269.008514 73.0 269.081299 45.0 283.059998 49.0 299.091797 119.0 311.091797 138.0 405.134094 845.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349852 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349852 SCANS=28313 57.0336 459.0 59.012798 419.0 71.012901 123.0 72.992104 88.0 73.028503 199.0 75.007797 56.0 81.0336 73.0 83.049202 590.0 85.028702 105.0 87.007797 999.0 95.049103 75.0 97.028503 77.0 97.065002 246.0 99.007698 64.0 99.044197 162.0 109.064796 93.0 111.044296 117.0 111.080597 80.0 113.023399 60.0 113.0597 67.0 121.064903 139.0 123.044098 81.0 123.080597 81.0 125.059799 126.0 125.0961 51.0 127.039398 121.0 129.055099 66.0 130.086395 259.0 135.080399 71.0 137.059692 106.0 137.095901 135.0 139.075394 163.0 151.112106 91.0 153.0914 118.0 155.070801 59.0 161.096497 72.0 179.106598 195.0 181.086899 76.0 183.102203 138.0 197.117798 340.0 219.8228 90.0 223.097397 98.0 223.134201 74.0 241.107895 232.0 257.150696 276.0 267.087585 62.0 267.123413 54.0 285.097992 566.0 285.135193 317.0 285.180298 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349853 PEPMASS=527.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 348.2152 Da; putative annotation: N/A; putative formula: C17H32O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ1_neg_1:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349853 SCANS=28314 59.012798 984.0 59.781799 56.0 65.6259 51.0 71.012802 725.0 72.992104 58.0 73.028397 214.0 83.012703 138.0 85.028297 241.0 87.0075 97.0 89.023499 722.0 91.286102 54.0 99.0075 85.0 101.0233 999.0 104.078697 58.0 113.0233 562.0 119.033798 376.0 143.034607 82.0 161.044907 94.0 179.055496 87.0 212.387207 61.0 218.002197 601.0 292.372009 65.0 303.143005 102.0 319.213013 438.0 481.265808 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349854 PEPMASS=975.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 796.3124 Da; putative annotation: N/A; putative formula: C55H44N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349854 SCANS=28315 52.6842 108.0 59.013 838.0 71.0131 519.0 85.029198 242.0 87.008598 130.0 89.024002 539.0 91.646896 118.0 101.024002 751.0 113.024597 427.0 119.034897 324.0 143.034805 179.0 161.047607 121.0 221.067093 261.0 249.521606 135.0 927.908203 169.0 939.388428 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349855 PEPMASS=723.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 544.176 Da; putative annotation: N/A; putative formula: C22H33N4O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E10_5:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349855 SCANS=28316 59.013 207.0 67.307098 53.0 71.013298 143.0 75.653503 47.0 89.023903 179.0 97.055298 56.0 98.494499 54.0 101.024101 84.0 113.0243 54.0 119.034698 78.0 120.734299 57.0 179.056107 89.0 237.911697 57.0 343.124786 509.0 379.100586 999.0 566.488403 64.0 623.081177 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349856 PEPMASS=429.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 260.0226 Da; putative annotation: N/A; putative formula: C8H12N4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349856 SCANS=28317 78.958504 999.0 92.083298 50.0 92.927696 536.0 94.924797 320.0 96.9217 58.0 96.959801 549.0 96.9692 201.0 98.955597 12.0 118.9422 70.0 154.062393 40.0 154.928497 50.0 168.077896 13.0 180.907593 40.0 260.873199 223.0 322.840393 40.0 340.848907 10.0 362.826691 47.0 380.831604 29.0 384.815613 38.0 402.814697 26.0 424.791595 28.0 442.798615 10.0 460.806 14.0 498.754486 123.0 516.764282 40.0 520.746399 12.0 538.753723 12.0 560.723816 32.0 578.719177 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349857 PEPMASS=229.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 41.0257 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349857 SCANS=28318 41.1698 70.0 53.037102 70.0 57.0317 82.0 58.0284 82.0 59.0121 163.0 61.985199 163.0 69.013 70.0 71.044098 70.0 72.004402 82.0 73.040901 70.0 74.021896 70.0 75.171402 70.0 78.032303 70.0 92.049896 245.0 95.0457 70.0 96.958397 70.0 97.062202 163.0 99.081703 70.0 100.035202 245.0 102.079498 70.0 109.028099 82.0 110.031197 70.0 111.047798 70.0 116.044899 999.0 122.030602 70.0 127.044502 82.0 137.054001 82.0 139.075195 70.0 140.039795 70.0 142.067795 245.0 143.062897 82.0 144.044601 163.0 144.562897 70.0 149.053207 70.0 149.544296 70.0 155.068298 82.0 156.078003 245.0 157.076904 70.0 158.100098 163.0 158.276901 70.0 166.0616 70.0 167.055603 82.0 168.088898 82.0 168.988403 70.0 170.084503 70.0 183.107193 70.0 185.107498 163.0 210.030899 70.0 211.083206 70.0 229.033997 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349858 PEPMASS=342.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 145.0621 Da; putative annotation: N/A; putative formula: C8H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349858 SCANS=28319 161.019897 34.0 168.0867 103.0 175.029602 70.0 181.056107 107.0 194.061096 111.0 197.052505 56.0 221.058304 494.0 222.064804 416.0 223.065994 278.0 224.072296 80.0 225.083893 120.0 238.059494 451.0 239.057495 62.0 239.071503 247.0 240.079193 494.0 249.054306 84.0 251.062805 63.0 266.0625 87.0 267.060699 977.0 268.07019 999.0 282.090088 603.0 312.06781 282.0 327.095795 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349859 PEPMASS=181.836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 32.7908 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_11:scan:3936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349859 SCANS=28320 59.012699 370.0 65.095001 31.0 68.994499 55.0 71.012703 586.0 73.028297 248.0 85.028099 130.0 87.816498 36.0 89.023201 713.0 92.918999 83.0 94.915703 48.0 97.028503 41.0 101.023201 789.0 107.120796 33.0 108.044403 84.0 112.984398 130.0 113.0233 128.0 113.032097 32.0 115.038696 39.0 116.994598 60.0 119.0336 137.0 119.860397 31.0 121.387001 32.0 123.007202 43.0 123.055199 40.0 124.527298 33.0 131.033997 52.0 131.436996 38.0 136.909393 51.0 138.055206 203.0 139.049606 49.0 144.870407 247.0 146.867493 390.0 154.979294 40.0 160.984604 67.0 162.637604 40.0 162.998199 33.0 163.059998 109.0 180.988602 257.0 181.005402 53.0 181.052307 44.0 181.070908 999.0 181.836594 781.0 181.990601 128.0 182.045395 105.0 182.074402 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349860 PEPMASS=192.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 27.9576 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349860 SCANS=28321 53.3055 59.0 59.709999 56.0 68.583702 69.0 69.907402 252.0 81.865997 65.0 82.983902 62.0 86.339699 58.0 92.049301 581.0 94.028297 110.0 96.781097 102.0 114.540703 60.0 120.044098 999.0 121.028198 68.0 122.059799 115.0 133.013702 100.0 136.0392 138.0 148.039093 300.0 148.075302 98.0 149.045898 116.0 164.033005 81.0 164.070206 168.0 190.934906 68.0 192.028793 219.0 192.065399 155.0 192.100601 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349861 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 108.0573 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B10:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349861 SCANS=28322 57.034 213.0 59.013302 994.0 61.029099 128.0 65.851997 113.0 68.851501 120.0 71.013496 306.0 83.050201 330.0 85.029503 239.0 87.044998 195.0 93.598503 157.0 97.0298 277.0 115.683601 143.0 125.061897 199.0 148.880203 144.0 153.091904 185.0 155.072601 181.0 177.091904 151.0 195.104599 299.0 197.082703 165.0 207.683304 134.0 213.114304 247.0 239.093307 215.0 257.103394 999.0 257.140686 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349862 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349862 SCANS=28323 53.6227 45.0 57.033199 93.0 59.0126 513.0 69.033302 78.0 70.1978 130.0 71.012497 133.0 71.048798 66.0 72.9916 53.0 73.028 101.0 75.007401 196.0 83.048897 126.0 83.317497 44.0 83.397903 44.0 85.028 67.0 87.007301 53.0 87.0438 157.0 89.023201 87.0 95.049103 89.0 96.777298 62.0 101.022903 174.0 106.834503 61.0 109.064499 51.0 113.059601 88.0 131.033798 89.0 179.883606 39.0 215.091003 104.0 233.065704 156.0 233.102798 999.0 233.154007 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349863 PEPMASS=687.571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 346.4625 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349863 SCANS=28324 61.0196 27.0 71.013 32.0 73.024902 63.0 74.270798 27.0 81.037201 27.0 83.016403 27.0 89.024399 63.0 90.028297 32.0 91.025902 32.0 92.031601 27.0 97.023903 32.0 98.025902 32.0 98.667 27.0 99.027496 32.0 100.709999 27.0 101.027603 95.0 101.393799 27.0 102.023102 63.0 103.027702 63.0 113.023399 63.0 114.023598 32.0 114.836998 27.0 115.0373 32.0 119.0327 63.0 121.040497 32.0 143.035507 95.0 144.039001 63.0 145.040894 32.0 161.042603 999.0 162.051895 304.0 163.053497 192.0 164.056396 63.0 165.051498 63.0 179.056793 282.0 180.060501 158.0 181.059494 224.0 182.059296 63.0 183.067596 32.0 263.072205 32.0 264.082886 32.0 265.086487 63.0 266.085114 32.0 281.076813 32.0 283.076111 32.0 341.109497 63.0 342.117401 63.0 343.113708 32.0 344.108795 32.0 345.087097 32.0 345.711395 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349864 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349864 SCANS=28325 59.009899 24.0 59.012501 297.0 71.012497 206.0 72.991699 48.0 75.007401 111.0 80.588303 12.0 83.012703 21.0 85.027901 29.0 86.448196 13.0 89.023003 268.0 91.799896 47.0 99.007896 15.0 101.023003 120.0 109.028198 19.0 113.023102 90.0 119.033699 95.0 121.028 76.0 122.036301 23.0 123.0438 726.0 129.018402 22.0 133.029205 13.0 135.044296 90.0 150.018707 23.0 150.031006 483.0 151.0392 80.0 161.023895 39.0 165.054703 999.0 179.034302 69.0 193.049698 183.0 197.044403 40.0 210.052307 16.0 211.060699 275.0 219.050705 33.0 257.565613 14.0 327.108185 62.0 341.088409 54.0 373.113495 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349865 PEPMASS=227.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 14.0755 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Blank_L_13_NEG_17Mar17_Lola-WCSH7906:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349865 SCANS=28326 89.1427 65.0 125.023804 96.0 139.396896 96.0 145.0784 224.0 153.119095 102.0 165.2099 193.0 167.236694 175.0 169.292999 223.0 181.322906 142.0 183.206207 999.0 184.1978 329.0 185.143295 238.0 195.104904 88.0 209.102707 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349866 PEPMASS=293.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03860:scan:3813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349866 SCANS=28327 57.034 67.0 59.013302 175.0 61.028999 86.0 69.034203 42.0 71.013496 53.0 72.992798 127.0 75.008499 230.0 85.029297 348.0 97.029297 60.0 97.065903 49.0 99.045097 45.0 101.0243 302.0 105.055702 428.0 109.065399 40.0 111.044998 39.0 116.928398 48.0 123.045197 47.0 125.060699 128.0 128.786804 39.0 135.081604 52.0 137.060806 53.0 161.060699 57.0 161.097107 95.0 163.076599 59.0 163.113098 50.0 175.076401 55.0 177.055496 57.0 177.091705 75.0 187.076004 39.0 187.112793 131.0 189.091995 47.0 191.092606 90.0 203.1073 40.0 205.050507 90.0 205.086807 232.0 205.123093 316.0 207.087204 563.0 225.076599 45.0 231.1026 180.0 231.123306 187.0 235.118698 502.0 249.075607 135.0 249.113098 332.0 275.094604 41.0 275.113586 495.0 293.010498 41.0 293.065704 119.0 293.103088 475.0 293.123901 999.0 293.140106 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349867 PEPMASS=685.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 506.3118 Da; putative annotation: N/A; putative formula: C27H38N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B6:scan:6138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349867 SCANS=28328 59.014099 165.0 71.014099 160.0 73.030098 29.0 78.919296 78.0 80.917198 84.0 85.029999 44.0 87.008797 28.0 89.024696 248.0 99.009201 25.0 101.024902 146.0 111.046097 30.0 113.024803 171.0 116.929298 48.0 119.035698 119.0 125.025398 62.0 126.905296 99.0 143.035995 66.0 161.046097 78.0 161.341705 22.0 179.057007 72.0 235.086105 20.0 241.186295 28.0 241.218307 999.0 241.250793 27.0 247.083298 86.0 253.093506 174.0 397.136902 174.0 415.146301 605.0 462.531403 22.0 639.359009 83.0 685.371094 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349868 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Pre:scan:3699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349868 SCANS=28329 50.9627 73.0 52.289501 73.0 54.096001 70.0 57.033901 179.0 58.029202 266.0 59.013199 86.0 66.659698 77.0 66.677498 84.0 69.522102 80.0 70.395599 80.0 71.013199 90.0 72.627098 86.0 73.028999 103.0 75.008202 290.0 83.049797 98.0 87.008499 205.0 91.913803 124.0 99.044899 182.0 100.076599 651.0 100.9534 146.0 101.951698 448.0 102.056 999.0 115.0037 153.0 126.056099 193.0 127.040199 139.0 144.066605 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349869 PEPMASS=734.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 555.4813 Da; putative annotation: N/A; putative formula: C40H61N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349869 SCANS=28330 58.507 49.0 59.013599 322.0 63.5494 60.0 71.013802 190.0 75.656998 50.0 78.959099 83.0 89.024498 221.0 101.0243 114.0 101.428101 50.0 119.034897 109.0 119.382401 47.0 124.172501 48.0 136.891907 53.0 152.996307 59.0 164.658905 46.0 178.493896 50.0 179.0569 56.0 280.269012 63.0 536.503784 67.0 698.562988 409.0 734.537476 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349870 PEPMASS=187.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Bis(difluoromethyl)-1H-pyrazole (delta mass: 20.0003 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-neg-dda:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349870 SCANS=28331 67.017197 10.0 79.0177 93.0 79.9561 158.0 80.9636 16.0 83.028999 144.0 96.958397 19.0 97.007599 33.0 99.024002 51.0 103.034798 16.0 107.012703 82.0 119.030197 107.0 127.018997 137.0 147.025299 999.0 167.017303 28.0 167.031403 177.0 186.988907 11.0 187.023499 203.0 187.038406 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349871 PEPMASS=920.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 164.0505 Da; putative annotation: N/A; putative formula: C8H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_RG10_01_3013:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349871 SCANS=28332 114.017899 434.0 123.045097 805.0 147.0448 83.0 149.019699 153.0 155.016098 80.0 162.020706 130.0 181.048401 91.0 238.069199 999.0 353.090302 74.0 592.170471 551.0 593.169678 61.0 601.123779 200.0 622.425476 85.0 756.219788 154.0 919.531372 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349872 PEPMASS=227.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 16.4177 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349872 SCANS=28333 55.017502 23.0 57.033298 14.0 59.012501 999.0 60.0159 23.0 71.012398 266.0 72.016098 12.0 73.028 92.0 83.012497 34.0 85.028099 72.0 85.796898 11.0 87.007599 16.0 89.022903 226.0 97.028099 18.0 101.023003 213.0 101.0289 17.0 102.026497 13.0 111.916603 11.0 113.022797 53.0 114.940903 10.0 115.038696 18.0 119.033699 43.0 131.034195 17.0 139.000198 42.0 141.015701 114.0 144.008194 15.0 144.065704 15.0 149.044098 19.0 161.546005 11.0 162.949707 10.0 193.071304 36.0 209.380295 11.0 211.081604 181.0 212.084793 11.0 215.009796 70.0 216.012299 19.0 216.454605 13.0 217.024994 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349873 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 68.0249 Da; putative annotation: N/A; putative formula: N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:6124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349873 SCANS=28334 59.697201 64.0 62.695999 75.0 63.6549 61.0 67.018097 116.0 69.908096 69.0 72.990601 78.0 72.992401 320.0 73.0289 85.0 79.710503 75.0 80.795197 77.0 83.013199 999.0 85.350098 77.0 91.913002 81.0 93.033997 96.0 99.0084 704.0 99.044998 412.0 105.342499 73.0 107.468399 77.0 110.647102 82.0 115.039902 496.0 125.024597 198.0 131.491302 86.0 132.173599 79.0 143.034698 94.0 151.039993 129.0 165.861801 86.0 173.045593 147.0 175.040604 99.0 175.284103 101.0 175.796402 81.0 177.019608 91.0 182.6577 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349874 PEPMASS=288.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Erythrose-4-phosphate (delta mass: 89.0282 Da; putative annotation: N/A; putative formula: C6H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349874 SCANS=28335 59.012402 94.0 68.049004 21.0 71.012299 30.0 78.957497 337.0 84.0439 431.0 88.038696 41.0 89.022697 76.0 93.044098 31.0 96.007401 43.0 96.967903 999.0 98.023201 21.0 111.018303 193.0 112.022202 121.0 112.038696 404.0 124.005501 62.0 124.989601 32.0 125.016403 57.0 126.001198 42.0 128.0336 27.0 131.080902 27.0 132.028595 29.0 138.978699 49.0 145.096497 30.0 152.000397 70.0 152.994202 50.0 154.060394 21.0 162.021103 104.0 166.016296 37.0 168.011002 161.0 169.006897 21.0 172.107193 22.0 174.038605 35.0 174.075302 33.0 187.016602 27.0 190.015793 111.0 198.999603 91.0 211.070801 119.0 225.0867 29.0 226.118896 37.0 227.080994 97.0 227.138702 25.0 243.074707 39.0 252.052994 232.0 270.108185 42.0 271.102509 24.0 271.131104 38.0 288.003387 85.0 288.096802 91.0 288.121399 50.0 288.150208 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349875 PEPMASS=567.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.1506 Da; putative annotation: N/A; putative formula: C17H28O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349875 SCANS=28336 59.012402 395.0 60.9589 143.0 64.9823 119.0 65.902 131.0 66.801201 117.0 67.377502 153.0 75.007202 306.0 85.008102 140.0 85.028099 556.0 95.012604 165.0 99.007301 336.0 107.048897 999.0 113.023201 812.0 119.760101 141.0 121.350304 181.0 173.4431 166.0 175.024506 159.0 188.852798 148.0 283.082397 557.0 283.116302 157.0 331.983185 170.0 380.85199 162.0 479.190399 166.0 556.382874 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349876 PEPMASS=303.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 140.0473 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349876 SCANS=28337 57.033501 349.0 59.012699 631.0 71.012901 196.0 72.992203 133.0 73.028503 230.0 75.007698 244.0 83.049202 89.0 85.028397 173.0 87.007698 999.0 87.044197 99.0 89.023499 139.0 97.028397 83.0 97.065002 185.0 99.0438 220.0 101.023697 93.0 109.065002 68.0 111.043999 67.0 111.080498 95.0 113.023598 91.0 113.059601 327.0 115.039101 93.0 125.059898 102.0 127.0392 181.0 129.055801 65.0 135.080505 74.0 137.060196 81.0 139.075394 88.0 143.070496 82.0 145.049896 163.0 153.091293 70.0 155.071198 111.0 181.087204 56.0 185.0811 72.0 199.097305 138.0 201.076508 61.0 213.077103 83.0 213.113403 70.0 215.092896 69.0 221.362595 108.0 221.387299 98.0 241.1082 179.0 243.087402 115.0 243.122101 73.0 245.102905 66.0 257.102814 80.0 259.119202 80.0 285.098389 141.0 285.133606 76.0 303.108704 415.0 303.145905 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349877 PEPMASS=322.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 129.0193 Da; putative annotation: N/A; putative formula: C4H-1N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349877 SCANS=28338 50.429401 90.0 57.0331 154.0 59.012501 612.0 62.9856 77.0 66.522301 96.0 71.012398 999.0 72.9916 429.0 78.068901 118.0 79.098 106.0 80.049103 138.0 85.028099 384.0 85.113403 107.0 87.007401 113.0 89.022903 244.0 91.451599 89.0 95.012398 130.0 99.007004 128.0 103.002296 107.0 113.023102 427.0 115.002296 307.0 124.038696 495.0 126.680801 101.0 133.013107 245.0 139.613495 109.0 146.020706 112.0 154.995193 215.0 164.031799 150.0 198.319702 92.0 201.665207 90.0 210.058899 98.0 268.497803 102.0 322.054901 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349878 PEPMASS=541.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.2437 Da; putative annotation: N/A; putative formula: C20H35N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_2_NEG_C18:scan:10344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349878 SCANS=28339 57.0341 73.0 59.013401 91.0 60.250702 139.0 60.2547 97.0 71.013397 136.0 75.008301 999.0 76.011597 75.0 85.028999 517.0 86.0326 87.0 113.024002 701.0 114.027397 157.0 125.060204 83.0 175.024094 71.0 336.226501 108.0 450.256714 68.0 512.258911 138.0 524.259583 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349879 PEPMASS=759.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 580.4503 Da; putative annotation: N/A; putative formula: C39H56N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:8580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349879 SCANS=28340 59.0126 528.0 62.134998 62.0 63.250099 58.0 66.806801 58.0 69.049896 48.0 70.053497 53.0 71.012604 368.0 89.023399 322.0 89.1418 58.0 101.023003 154.0 107.973099 63.0 113.023399 61.0 119.033699 132.0 120.681702 57.0 179.055603 59.0 281.248596 999.0 299.201691 133.0 309.95459 57.0 325.588806 70.0 340.466492 65.0 533.478516 181.0 713.543701 599.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349880 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylacetic acid (delta mass: 16.0314 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_09-01:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349880 SCANS=28341 59.013302 239.0 66.034401 44.0 70.029404 37.0 71.013397 68.0 72.992599 43.0 81.034203 32.0 83.049896 47.0 85.065598 88.0 87.008698 34.0 93.0709 46.0 94.029701 48.0 95.050201 381.0 96.045403 33.0 97.029404 96.0 97.065903 202.0 99.008698 88.0 99.045097 55.0 109.066002 66.0 110.985397 28.0 111.045303 124.0 111.081596 34.0 112.040703 249.0 112.077003 181.0 113.024803 198.0 121.066101 192.0 123.032898 46.0 123.045197 34.0 124.040497 161.0 125.024399 33.0 125.060997 35.0 138.056198 185.0 139.0401 57.0 139.059494 35.0 139.076706 702.0 140.072006 225.0 140.080002 72.0 140.899704 31.0 141.055893 266.0 141.103302 62.0 142.051102 30.0 156.948807 35.0 165.019608 87.0 165.056 214.0 167.0354 114.0 182.046204 36.0 183.007004 119.0 183.030304 33.0 183.066406 999.0 183.0746 36.0 183.114304 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349881 PEPMASS=305.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 39.9918 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:13726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349881 SCANS=28342 50.646099 31.0 51.799198 30.0 51.825699 35.0 54.170601 34.0 54.279999 35.0 54.618401 35.0 57.920601 35.0 58.48 37.0 65.8591 34.0 77.205299 35.0 81.205597 40.0 91.912903 70.0 99.9198 40.0 100.866096 37.0 103.7295 41.0 106.068604 39.0 131.070496 46.0 152.137695 43.0 160.545898 47.0 212.793793 42.0 217.014008 179.0 232.7603 53.0 245.009094 181.0 246.012604 47.0 247.027603 56.0 273.003815 999.0 274.007111 189.0 291.620514 44.0 303.637695 45.0 305.029907 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349882 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 25.0024 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_75_tech2-neg:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349882 SCANS=28343 143.335495 13.0 154.085999 11.0 156.097702 13.0 157.005096 18.0 158.987305 15.0 164.104401 14.0 173.015396 708.0 174.031693 999.0 175.039307 197.0 175.970703 29.0 177.196396 28.0 179.150604 25.0 189.097 78.0 190.132599 19.0 191.214706 33.0 192.138702 23.0 196.246994 84.0 198.914505 42.0 200.106003 35.0 200.950897 15.0 202.420303 30.0 203.598602 59.0 207.7173 157.0 210.5681 47.0 211.266403 36.0 217.030807 196.0 218.163696 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349883 PEPMASS=563.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 384.2907 Da; putative annotation: N/A; putative formula: C21H41N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349883 SCANS=28344 59.014099 999.0 59.017899 64.0 60.253101 45.0 64.065598 51.0 71.014099 303.0 73.030098 113.0 83.014198 70.0 85.0298 130.0 89.024902 244.0 90.502098 42.0 101.025101 363.0 105.814201 45.0 113.025398 301.0 115.408302 49.0 143.035706 43.0 161.046204 107.0 162.297897 50.0 235.369797 44.0 359.280304 177.0 371.484711 50.0 373.128693 73.0 401.121094 67.0 453.963989 57.0 477.137512 88.0 503.3255 669.0 521.335999 326.0 563.169922 353.0 563.312317 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349884 PEPMASS=634.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 291.0642 Da; putative annotation: N/A; putative formula: C16H9N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349884 SCANS=28345 59.006302 28.0 59.008099 14.0 59.014099 999.0 60.0177 67.0 69.978798 14.0 71.014198 118.0 73.030098 93.0 85.029999 85.0 89.024803 149.0 101.024696 112.0 103.040199 81.0 105.3965 18.0 112.6269 18.0 119.036301 45.0 127.041 17.0 163.0616 21.0 283.060913 46.0 284.063293 38.0 297.069885 30.0 307.061493 88.0 308.066986 159.0 323.053009 22.0 325.071686 105.0 326.076996 161.0 337.071503 79.0 338.075012 118.0 349.077698 17.0 350.077606 39.0 367.080109 22.0 368.085785 33.0 392.089813 22.0 410.094208 28.0 427.105591 19.0 428.107086 47.0 470.118713 35.0 472.129395 30.0 634.192383 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349885 PEPMASS=253.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 102.1799 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_12HRS_2_Lipid_036_NEG_23Nov16_Precious_HSS-T3_A924:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349885 SCANS=28346 82.068604 52.0 107.136902 407.0 107.997704 50.0 113.094902 139.0 118.224701 98.0 119.178902 73.0 135.311798 44.0 137.237793 82.0 149.063293 48.0 150.086197 108.0 151.064102 179.0 153.264893 90.0 168.372894 248.0 172.283401 61.0 177.229996 132.0 179.226898 47.0 180.366196 19.0 181.282593 75.0 193.333694 187.0 194.227798 33.0 195.229004 292.0 207.2789 61.0 209.225403 999.0 211.189301 158.0 215.227203 36.0 225.9897 733.0 235.3237 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349886 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8266:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349886 SCANS=28347 144.448196 116.0 182.072998 134.0 211.076904 91.0 225.094101 999.0 268.981812 144.0 269.082092 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349887 PEPMASS=361.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 180.1147 Da; putative annotation: N/A; putative formula: C11H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:5370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349887 SCANS=28348 57.080399 18.0 63.567501 18.0 71.295898 20.0 71.299103 24.0 76.717697 19.0 81.033203 22.0 99.0438 84.0 113.719299 19.0 117.400703 18.0 121.028099 44.0 121.064301 44.0 130.970993 21.0 133.028198 49.0 133.062897 18.0 134.035507 56.0 135.0439 76.0 137.535507 19.0 145.028198 22.0 147.042892 31.0 148.014893 21.0 148.051193 48.0 149.022903 99.0 151.038895 30.0 159.0439 29.0 161.023193 113.0 162.031204 99.0 163.038803 146.0 168.565201 17.0 173.059799 47.0 175.038895 57.0 177.054199 23.0 186.737 19.0 187.076004 71.0 189.054092 26.0 201.054794 43.0 215.070602 118.0 217.0867 36.0 227.693497 22.0 249.112106 27.0 257.15509 59.0 263.319885 23.0 285.149292 217.0 287.135315 21.0 287.165588 46.0 317.140198 62.0 317.175598 768.0 329.139404 999.0 343.155792 40.0 361.165894 728.0 361.203613 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349888 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 2,4-dihydroxy-6-methylbenzoate (delta mass: 88.003 Da; putative annotation: N/A; putative formula: N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_200_400:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349888 SCANS=28349 52.424301 46.0 61.987999 247.0 63.617901 47.0 64.006401 104.0 65.011398 43.0 65.014397 479.0 65.484497 49.0 65.998299 334.0 66.009804 424.0 69.009102 76.0 76.970001 78.0 77.427498 53.0 92.025299 247.0 93.020599 73.0 105.0056 51.0 107.050499 397.0 120.020203 76.0 121.015602 121.0 122.036003 99.0 123.007401 88.0 135.031296 347.0 137.046494 70.0 150.019196 178.0 151.026001 268.0 156.815002 60.0 163.026505 417.0 163.803802 63.0 165.042099 366.0 193.036606 999.0 194.0401 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349889 PEPMASS=253.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3_methoxy_indole_acetic_acid (delta mass: 49.0736 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14345:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349889 SCANS=28350 72.510101 16.0 97.913803 98.0 107.039703 79.0 107.086601 109.0 113.022499 106.0 139.042694 59.0 141.038498 27.0 141.365295 27.0 145.062607 91.0 146.027802 16.0 153.011993 30.0 180.0672 66.0 185.003601 66.0 185.081497 43.0 185.257401 70.0 185.4953 20.0 186.047501 98.0 186.416901 39.0 186.435196 27.0 186.929901 70.0 187.326508 39.0 207.423706 56.0 207.503098 16.0 209.085999 107.0 209.1539 999.0 209.386902 34.0 209.416397 29.0 209.864807 25.0 210.081406 52.0 210.156006 150.0 210.657104 39.0 210.702805 47.0 227.108093 106.0 235.785507 16.0 251.503098 16.0 252.692307 61.0 253.087204 68.0 253.144699 91.0 253.610596 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349890 PEPMASS=452.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Aminosalicylic acid (delta mass: 300.8876 Da; putative annotation: N/A; putative formula: C8H5NP6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349890 SCANS=28351 65.039299 11.0 65.9981 92.0 66.0345 171.0 67.018501 57.0 68.013802 25.0 76.018997 24.0 78.034698 137.0 90.034798 87.0 91.018898 18.0 91.029999 75.0 92.014099 88.0 93.0345 18.0 93.045601 11.0 94.012497 11.0 94.029701 865.0 95.013802 41.0 106.0298 71.0 107.037598 759.0 108.021301 16.0 108.045403 383.0 109.016701 14.0 117.0457 12.0 118.005501 10.0 118.0298 999.0 119.025002 278.0 134.024704 166.0 135.032593 19.0 136.040298 39.0 146.024796 16.0 152.035095 15.0 182.048706 23.0 183.056198 38.0 208.105103 11.0 211.050797 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349891 PEPMASS=451.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 113.9842 Da; putative annotation: N/A; putative formula: H-1N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC84:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349891 SCANS=28352 50.1096 39.0 50.275101 37.0 53.390099 40.0 58.7374 41.0 59.750999 40.0 73.741302 43.0 78.213203 43.0 79.581001 45.0 87.800201 56.0 99.924301 899.0 100.924202 86.0 107.558502 47.0 112.983597 67.0 115.919296 123.0 116.927002 856.0 117.927299 75.0 121.548203 44.0 143.106903 54.0 188.091599 50.0 211.092102 49.0 229.424194 50.0 450.100189 267.0 451.094299 999.0 451.342712 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349892 PEPMASS=325.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 116.0467 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349892 SCANS=28353 56.919899 96.0 57.2132 103.0 59.0121 999.0 66.819702 94.0 71.012001 238.0 73.027901 159.0 74.156097 121.0 74.159897 105.0 87.007202 151.0 89.022598 155.0 101.022598 271.0 103.2929 104.0 109.7285 99.0 115.0382 123.0 163.059998 174.0 248.594894 138.0 305.303101 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349893 PEPMASS=413.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 46.028 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349893 SCANS=28354 55.0177 23.0 57.033401 69.0 57.386398 11.0 59.010101 13.0 59.0126 151.0 69.033203 15.0 71.012497 343.0 72.020103 13.0 72.991798 54.0 73.028198 93.0 75.007401 667.0 75.8004 12.0 81.800301 13.0 83.012604 23.0 85.028099 501.0 87.007202 149.0 88.352402 13.0 89.023201 41.0 95.012299 47.0 99.007301 87.0 101.007896 27.0 101.023003 19.0 113.023102 582.0 115.002296 23.0 117.018303 38.0 126.987999 25.0 127.048103 15.0 129.018402 25.0 143.035202 15.0 153.003204 29.0 154.983093 23.0 154.994995 19.0 157.013107 32.0 175.023102 27.0 191.886505 15.0 215.216904 15.0 223.080597 15.0 235.118393 77.0 237.077103 28.0 237.112106 25.0 285.136505 23.0 345.154999 999.0 362.69281 18.0 367.124603 134.0 413.091705 15.0 413.139709 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349894 PEPMASS=466.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 317.1473 Da; putative annotation: N/A; putative formula: C14H23NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_C2:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349894 SCANS=28355 59.013401 125.0 71.013496 169.0 85.028999 41.0 89.024101 386.0 91.183403 42.0 96.390099 36.0 101.024803 105.0 113.024902 41.0 123.009201 128.0 125.024696 140.0 129.092102 999.0 129.100906 76.0 131.035507 138.0 149.046204 55.0 153.020599 38.0 153.056305 57.0 154.058899 50.0 165.641403 38.0 168.039001 67.0 196.886307 42.0 207.985107 39.0 223.787399 41.0 245.933807 44.0 293.089294 142.0 311.083008 47.0 423.187012 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349895 PEPMASS=574.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 47.0085 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run738:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349895 SCANS=28356 83.050201 46.0 84.053497 12.0 109.029602 29.0 111.045197 76.0 112.048599 25.0 121.029503 440.0 121.034698 14.0 121.037102 11.0 122.032898 159.0 123.034203 33.0 123.045097 67.0 124.0485 24.0 137.024399 107.0 138.027802 42.0 139.029099 14.0 155.035004 112.0 156.0383 49.0 157.039597 23.0 157.050705 25.0 389.12439 15.0 405.119293 20.0 406.122711 33.0 407.125 70.0 423.120911 12.0 527.156189 60.0 528.159729 51.0 529.161316 999.0 529.202881 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349896 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:Interlab-LC-MS_Lab2_A_Neg_MS2_Rep2:scan:3132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349896 SCANS=28357 54.514301 55.0 57.033298 419.0 59.012402 668.0 63.195301 57.0 68.994102 88.0 71.013 101.0 72.992104 79.0 73.028198 141.0 76.556297 78.0 82.802902 67.0 84.363602 72.0 85.028999 210.0 87.0084 911.0 89.023201 88.0 95.049896 64.0 97.065598 198.0 99.0457 199.0 109.066299 90.0 111.046402 154.0 112.986298 149.0 113.061501 226.0 115.921097 81.0 116.929199 246.0 127.040199 219.0 129.056595 88.0 131.545197 67.0 139.077103 77.0 145.0522 80.0 153.092499 107.0 167.072495 92.0 183.548401 77.0 192.991302 74.0 197.117996 122.0 221.068893 71.0 227.094894 105.0 227.166397 92.0 229.1474 120.0 236.565094 70.0 241.070602 155.0 241.109695 170.0 243.125107 133.0 269.140106 119.0 269.173615 116.0 286.981995 223.0 287.083405 83.0 287.115814 999.0 287.15271 273.0 287.184998 217.0 287.226501 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349897 PEPMASS=331.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dimethoxyphenol (delta mass: 178.0631 Da; putative annotation: Acetosyringone; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098416_n:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349897 SCANS=28358 59.012299 195.0 71.5326 50.0 72.965202 46.0 72.991501 82.0 73.027802 71.0 83.048897 116.0 85.028 178.0 86.4823 41.0 87.007202 98.0 87.043701 145.0 88.948303 45.0 89.267097 44.0 97.027901 82.0 98.821198 47.0 99.043602 119.0 109.027901 71.0 110.154701 52.0 113.022598 47.0 113.060303 48.0 115.0382 73.0 121.623703 52.0 125.0588 44.0 129.054596 82.0 131.070099 75.0 153.054001 68.0 155.144394 49.0 171.066605 55.0 202.008698 49.0 239.001602 52.0 241.016403 321.0 243.032501 133.0 250.380295 47.0 271.025299 76.0 273.075897 65.0 285.131989 68.0 287.056305 80.0 300.102905 55.0 301.071991 999.0 313.167786 69.0 316.09491 567.0 331.082306 202.0 331.114807 137.0 331.140106 252.0 331.171997 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349898 PEPMASS=447.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 298.2508 Da; putative annotation: N/A; putative formula: C18H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:13553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349898 SCANS=28359 50.6297 15.0 51.9772 14.0 59.013199 280.0 64.506203 18.0 71.013298 177.0 73.029099 59.0 75.008499 20.0 83.013603 30.0 84.357201 17.0 85.029404 61.0 89.0242 202.0 89.026398 19.0 91.912804 37.0 95.5896 18.0 100.240898 18.0 101.0243 320.0 106.852303 19.0 112.986 19.0 113.024696 80.0 119.035202 36.0 119.431198 17.0 119.616898 19.0 125.024399 18.0 149.027603 21.0 173.118195 29.0 181.300293 22.0 186.998703 20.0 215.078796 19.0 215.558197 18.0 230.471497 22.0 255.232895 641.0 256.236603 111.0 269.234009 43.0 269.248505 999.0 270.252106 204.0 279.233398 31.0 297.243011 134.0 298.247986 34.0 300.028595 29.0 301.03479 40.0 309.244293 28.0 313.238312 35.0 327.254791 34.0 343.051392 19.0 379.25061 23.0 402.311798 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349899 PEPMASS=429.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 250.0473 Da; putative annotation: N/A; putative formula: C12H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:7471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349899 SCANS=28360 50.908699 57.0 59.012798 648.0 61.987301 103.0 71.012901 506.0 73.028397 178.0 85.028397 169.0 88.991501 57.0 89.0233 541.0 101.023399 629.0 113.023399 345.0 114.054298 93.0 119.033897 216.0 128.034103 152.0 130.085999 167.0 161.044693 117.0 193.052002 83.0 249.148895 134.0 267.159088 266.0 325.219788 72.0 429.154205 65.0 429.213196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349900 PEPMASS=480.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cytidine diphosphate (delta mass: 78.9691 Da; putative annotation: N/A; putative formula: HNO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-010:scan:3873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349900 SCANS=28361 78.959 392.0 96.969597 86.0 110.035896 27.0 119.016998 24.0 134.047302 40.0 158.9254 999.0 174.980301 21.0 176.936096 76.0 238.891998 54.0 256.962097 33.0 272.957214 73.0 274.972809 13.0 304.034393 19.0 383.005615 21.0 384.000702 112.0 401.016693 18.0 402.011292 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349901 PEPMASS=637.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 474.2824 Da; putative annotation: N/A; putative formula: C22H30N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349901 SCANS=28362 59.012901 554.0 71.013 195.0 72.992401 129.0 73.028603 160.0 85.028999 301.0 86.000198 96.0 87.008102 999.0 89.024002 141.0 91.889702 75.0 101.0243 150.0 102.297699 65.0 103.039803 79.0 111.009003 163.0 113.0242 283.0 119.033897 65.0 127.039703 93.0 141.091797 764.0 143.035294 110.0 145.050797 161.0 161.045593 115.0 169.123596 168.0 203.056595 150.0 239.048996 64.0 275.522614 70.0 305.160706 188.0 341.919403 72.0 375.16449 135.0 449.203003 186.0 515.475525 79.0 595.861877 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349902 PEPMASS=457.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cannabidiolic acid (delta mass: 99.9253 Da; putative annotation: N/A; putative formula: C2H-2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089064:Ctrl_CHONDRO_d5_MS3ITfinal_neg_1_CTRL:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349902 SCANS=28363 100.933502 13.0 116.928398 59.0 202.078796 75.0 305.013214 14.0 309.186707 11.0 355.193115 28.0 359.214813 18.0 395.131805 18.0 396.068604 15.0 413.139099 103.0 421.111786 13.0 439.122009 999.0 457.132812 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349903 PEPMASS=197.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 27.054 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H6:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349903 SCANS=28364 57.033798 37.0 59.013199 44.0 64.813797 24.0 66.161003 25.0 69.033997 59.0 80.025803 25.0 80.507301 21.0 81.034302 59.0 95.013901 26.0 95.050102 63.0 97.023102 58.0 97.029404 999.0 97.065598 24.0 98.0373 133.0 99.044998 50.0 108.022102 47.0 109.0298 39.0 109.065903 693.0 110.817902 25.0 111.081398 30.0 112.857498 26.0 124.053001 24.0 134.948807 24.0 135.082108 133.0 137.061005 111.0 138.068802 91.0 151.076004 31.0 152.011597 67.0 152.914703 25.0 153.019806 89.0 153.0923 386.0 154.681702 23.0 167.035797 38.0 182.021698 167.0 182.059494 30.0 183.378098 29.0 189.6996 25.0 197.0457 485.0 197.082199 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349904 PEPMASS=1031.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 852.5252 Da; putative annotation: N/A; putative formula: C47H72N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:13138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349904 SCANS=28365 56.815498 42.0 59.0131 156.0 64.681 46.0 64.6828 44.0 71.0131 247.0 75.084503 49.0 84.012497 46.0 85.028999 74.0 89.023903 323.0 91.914299 144.0 101.024101 212.0 102.571999 52.0 109.124603 49.0 112.985397 89.0 113.0243 154.0 117.392303 55.0 119.034698 128.0 142.853806 59.0 161.045395 78.0 171.102402 351.0 183.138596 59.0 195.791702 53.0 211.134293 91.0 225.177597 70.0 235.081696 78.0 277.217285 344.0 278.220215 72.0 309.207001 81.0 327.217712 999.0 328.221313 162.0 351.911011 56.0 397.134613 260.0 530.978882 65.0 573.803406 68.0 592.938416 73.0 604.24823 61.0 650.298828 62.0 656.28717 58.0 715.463806 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349905 PEPMASS=289.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 78.053 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349905 SCANS=28366 57.034302 111.0 59.013599 113.0 68.910896 72.0 71.816597 72.0 72.993103 91.0 75.533997 84.0 77.036903 86.0 77.702698 81.0 77.960403 76.0 79.999496 64.0 80.965302 175.0 83.013702 90.0 83.025101 440.0 83.050301 132.0 87.008797 155.0 89.024498 132.0 97.065598 87.0 100.427101 77.0 101.024597 85.0 117.055801 119.0 123.081497 238.0 125.060898 315.0 143.0354 111.0 167.071701 883.0 168.265106 71.0 211.108597 94.0 211.542007 70.0 219.952301 136.0 225.113297 143.0 234.834198 84.0 240.787704 76.0 243.087204 170.0 243.123703 999.0 245.129593 218.0 249.313705 78.0 289.092407 122.0 289.130005 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349906 PEPMASS=447.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.0067 Da; putative annotation: N/A; putative formula: C12H4N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:6637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349906 SCANS=28367 50.115501 11.0 57.033001 14.0 59.012402 248.0 59.852402 12.0 65.110298 14.0 71.012299 62.0 72.991699 14.0 75.007202 52.0 78.957703 26.0 80.7771 21.0 85.027901 249.0 87.007401 33.0 89.022903 40.0 89.738998 13.0 90.000702 13.0 95.012199 109.0 96.095001 13.0 99.007202 82.0 99.924301 17.0 103.002197 44.0 105.749298 13.0 113.022697 621.0 115.002098 25.0 117.017899 26.0 118.967796 259.0 129.018005 31.0 141.014893 76.0 157.012299 15.0 165.0177 330.0 175.022995 188.0 200.953705 118.0 201.023499 573.0 202.025803 27.0 213.423492 15.0 271.059387 999.0 272.063202 30.0 282.953613 116.0 283.024414 99.0 378.245209 15.0 447.088898 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349907 PEPMASS=238.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,5-Trichlorophenol (delta mass: 43.9731 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C1_Hilic_neg:scan:5339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349907 SCANS=28368 61.987701 639.0 62.963699 12.0 64.983398 94.0 78.958603 14.0 96.959099 69.0 138.930206 18.0 149.0065 19.0 156.0392 19.0 156.941101 39.0 158.923004 999.0 158.957993 39.0 160.887207 20.0 176.899902 62.0 176.929306 62.0 179.106598 21.0 194.905106 65.0 198.954102 66.0 200.884796 44.0 200.899902 210.0 200.945602 155.0 200.959595 88.0 207.037903 348.0 218.895599 231.0 218.908203 346.0 220.849899 46.0 220.863495 70.0 220.878693 185.0 220.901596 174.0 223.028305 244.0 238.891495 361.0 238.902802 24.0 239.068298 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349908 PEPMASS=509.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 42.015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349908 SCANS=28369 55.018002 121.0 55.018398 151.0 55.0187 112.0 57.0331 93.0 57.0336 169.0 57.034 232.0 57.034401 188.0 57.034801 107.0 59.012501 86.0 59.012901 150.0 59.013401 182.0 59.013802 132.0 71.012398 157.0 71.012901 279.0 71.013496 372.0 71.014099 293.0 71.014603 170.0 72.991402 91.0 72.991997 179.0 72.992599 265.0 72.993202 245.0 72.993797 151.0 75.007004 302.0 75.007599 641.0 75.008202 999.0 75.008797 987.0 75.009399 632.0 75.010002 299.0 75.010696 86.0 85.027702 270.0 85.028503 528.0 85.029198 777.0 85.029999 696.0 85.030701 430.0 85.031502 183.0 99.009102 75.0 107.048798 106.0 107.049896 170.0 107.050903 178.0 107.051903 118.0 113.022903 117.0 113.024101 192.0 113.0252 196.0 113.026398 125.0 509.253815 225.0 509.264709 391.0 509.275604 516.0 509.286499 411.0 509.297394 242.0 509.308289 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349909 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2,4-dihydroxy-, methyl ester (delta mass: 82.0418 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:4919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349909 SCANS=28370 57.720798 44.0 63.023602 350.0 65.0028 410.0 65.0392 184.0 67.018501 184.0 68.997902 99.0 69.034103 142.0 74.249702 50.0 79.018501 84.0 79.9571 138.0 80.026703 70.0 81.034401 55.0 83.819901 45.0 84.990501 116.0 85.029297 127.0 91.018799 999.0 93.034401 96.0 97.029198 80.0 99.925797 269.0 100.161003 50.0 106.005997 104.0 107.013702 144.0 108.021599 198.0 109.029404 519.0 118.6688 45.0 119.013802 168.0 119.050301 98.0 121.029404 275.0 123.008698 167.0 130.042206 68.0 133.029404 60.0 134.0009 104.0 135.008698 463.0 149.995605 72.0 155.351395 54.0 177.990295 79.0 210.283005 103.0 210.293503 60.0 222.998306 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349910 PEPMASS=248.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYBENZOIC ACID (delta mass: 111.9362 Da; putative annotation: N/A; putative formula: HO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_499:scan:8373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349910 SCANS=28371 51.064899 27.0 59.513401 22.0 59.8937 25.0 60.2686 22.0 60.559898 22.0 61.182499 28.0 62.1022 22.0 65.189598 29.0 72.5839 26.0 73.8592 23.0 79.9571 603.0 80.965302 31.0 81.692001 25.0 82.005699 26.0 84.9907 70.0 91.018898 71.0 92.026703 60.0 93.0345 999.0 94.204201 30.0 95.013901 319.0 106.917801 31.0 108.021698 345.0 112.985901 222.0 121.029404 33.0 131.515594 30.0 136.006699 43.0 136.016495 262.0 137.024597 162.0 169.114197 29.0 205.159302 78.0 219.131195 27.0 249.152206 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349911 PEPMASS=387.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 118.0272 Da; putative annotation: N/A; putative formula: C5H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_4NEG:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349911 SCANS=28372 71.014198 20.0 75.009102 27.0 85.0299 299.0 87.009201 46.0 89.024902 22.0 95.014397 133.0 99.0093 121.0 103.004303 34.0 111.009598 11.0 113.025002 541.0 115.004402 33.0 117.019997 50.0 129.020203 39.0 134.038101 93.0 136.017395 271.0 149.061707 159.0 151.041 515.0 157.015106 12.0 175.026001 111.0 211.062698 332.0 212.003601 14.0 327.074585 92.0 369.084808 19.0 387.0961 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349912 PEPMASS=359.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.018 Da; putative annotation: N/A; putative formula: C2H9N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_B:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349912 SCANS=28373 85.028 159.0 95.012398 48.0 113.023102 466.0 114.026398 15.0 139.019608 24.0 194.076202 25.0 195.079803 22.0 201.020493 83.0 243.031494 16.0 285.042908 18.0 297.042511 72.0 358.046906 76.0 358.193115 188.0 359.043396 999.0 359.189789 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349913 PEPMASS=253.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 111.1478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ118:scan:13607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349913 SCANS=28374 83.0112 100.0 83.0121 155.0 83.013 162.0 83.013901 121.0 83.014801 63.0 91.034698 58.0 91.035797 113.0 91.036797 137.0 91.037903 112.0 91.038902 60.0 99.989304 67.0 99.990501 127.0 99.991699 163.0 99.992897 144.0 99.994102 83.0 133.022598 68.0 133.024399 120.0 133.026306 151.0 133.028107 136.0 133.029999 83.0 141.997803 68.0 141.999802 126.0 142.001907 149.0 142.003906 121.0 142.005905 62.0 209.141006 14.0 209.144608 165.0 209.148193 486.0 209.151901 833.0 209.155502 999.0 209.159103 715.0 209.162704 387.0 209.166397 111.0 209.169998 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349914 PEPMASS=1221.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETIC ACID (delta mass: 1047.7292 Da; putative annotation: N/A; putative formula: C53H101N5O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P22:scan:8789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349914 SCANS=28375 174.050797 133.0 363.759705 133.0 983.405273 133.0 1175.754883 346.0 1175.776733 266.0 1175.782104 999.0 1175.792969 333.0 1177.777222 626.0 1180.625488 653.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349915 PEPMASS=580.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Procyanidin B2 (delta mass: 3.0165 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349915 SCANS=28376 125.024902 370.0 137.034607 67.0 146.079895 115.0 187.581802 69.0 194.276093 58.0 199.961502 64.0 205.869293 92.0 210.679901 57.0 210.898605 58.0 218.120102 60.0 238.431305 58.0 245.074005 62.0 257.578796 74.0 287.056305 414.0 289.070709 999.0 290.072601 191.0 290.76709 81.0 292.395111 71.0 294.179596 57.0 299.055389 112.0 300.058685 119.0 317.950012 81.0 342.4216 53.0 344.209503 58.0 356.283203 53.0 371.341095 71.0 381.093811 78.0 385.928894 62.0 388.87851 81.0 407.079895 414.0 408.069885 204.0 410.032715 67.0 419.208893 67.0 425.088593 540.0 426.089996 223.0 437.822388 58.0 451.104309 216.0 452.094788 55.0 463.580902 57.0 486.738403 60.0 491.638611 76.0 510.470795 55.0 514.931702 57.0 528.979919 55.0 534.50061 83.0 559.122681 64.0 572.600891 69.0 577.130615 165.0 578.122192 97.0 579.134888 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349916 PEPMASS=272.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 75.0471 Da; putative annotation: N/A; putative formula: C6H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:4074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349916 SCANS=28377 65.001801 14.0 69.741798 12.0 109.027901 10.0 122.023201 53.0 135.043594 57.0 142.064697 17.0 143.048904 11.0 165.054794 16.0 170.059998 88.0 171.0439 112.0 181.051498 17.0 197.047394 79.0 198.054993 303.0 212.070404 26.0 213.078506 150.0 216.065903 129.0 226.086304 41.0 228.066803 30.0 228.101807 58.0 242.045197 54.0 257.068909 189.0 272.092712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349917 PEPMASS=481.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 330.1681 Da; putative annotation: N/A; putative formula: C19H27N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349917 SCANS=28378 50.875702 24.0 51.615799 21.0 55.133499 25.0 56.7766 27.0 57.766399 25.0 58.004799 35.0 59.0126 193.0 60.258499 24.0 60.680199 32.0 63.735001 26.0 64.149597 25.0 71.012398 235.0 77.330704 29.0 83.049004 28.0 85.028198 89.0 87.007599 29.0 89.023201 265.0 101.023201 133.0 113.023102 113.0 119.033897 139.0 133.0495 68.0 140.309998 29.0 141.127304 48.0 151.060394 192.0 159.510498 39.0 161.023804 70.0 171.137695 177.0 175.060394 38.0 179.056396 37.0 185.117401 999.0 185.133698 59.0 186.121002 92.0 199.133194 313.0 200.137497 39.0 209.117493 71.0 227.127899 221.0 228.132004 40.0 295.103394 176.0 313.113708 177.0 413.142487 52.0 448.524414 39.0 481.230713 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349918 PEPMASS=333.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 187.0262 Da; putative annotation: N/A; putative formula: C4H6N5O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P5_H1-H12_NEG:scan:4241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349918 SCANS=28379 50.369301 30.0 71.280197 26.0 82.003998 26.0 82.812202 25.0 86.004799 36.0 96.084297 30.0 96.681702 26.0 115.813499 26.0 116.050003 752.0 132.0448 394.0 144.0448 999.0 145.049103 125.0 146.061203 58.0 149.287292 30.0 173.521301 256.0 233.108902 127.0 243.093704 140.0 257.394501 32.0 261.103088 79.0 271.088715 54.0 288.185608 26.0 310.016602 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349919 PEPMASS=758.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 579.487 Da; putative annotation: N/A; putative formula: C36H61N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H6_neg1_BR1:scan:7009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349919 SCANS=28380 59.012402 79.0 59.164799 13.0 70.381203 89.0 71.012299 56.0 73.028198 10.0 74.063004 11.0 79.168098 21.0 79.173302 56.0 89.023003 176.0 98.991096 12.0 101.023003 67.0 113.023102 52.0 119.033501 116.0 131.034302 17.0 143.033493 31.0 149.044205 16.0 161.044601 33.0 167.833405 12.0 179.055496 80.0 253.217407 53.0 271.2276 34.0 296.260712 11.0 379.413696 12.0 516.48938 13.0 532.475525 197.0 550.484192 83.0 654.860596 13.0 668.253601 13.0 712.537476 999.0 758.49823 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349920 PEPMASS=587.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 424.3554 Da; putative annotation: N/A; putative formula: C26H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349920 SCANS=28381 58.004601 13.0 59.012501 246.0 68.697502 19.0 71.012497 103.0 72.991798 20.0 73.027901 46.0 85.027802 49.0 89.023003 168.0 101.023003 128.0 103.038696 156.0 104.211502 10.0 119.0336 58.0 127.0383 16.0 145.050201 16.0 163.059799 130.0 197.153793 999.0 215.164307 20.0 225.185303 579.0 241.989304 10.0 243.196503 50.0 361.223389 329.0 389.254303 163.0 423.346985 104.0 587.417114 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349921 PEPMASS=451.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 272.1258 Da; putative annotation: N/A; putative formula: C13H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-NEB24c:scan:6847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349921 SCANS=28382 57.033001 43.0 59.012199 999.0 71.012199 220.0 72.991402 12.0 73.027802 75.0 83.012299 27.0 85.027802 332.0 87.007103 104.0 89.022797 47.0 95.012398 19.0 96.958504 82.0 97.028 14.0 99.007202 43.0 101.022697 144.0 111.007202 121.0 113.022903 131.0 125.022797 33.0 129.017807 36.0 131.033493 27.0 143.033295 15.0 161.044403 71.0 185.037201 15.0 215.055298 24.0 233.066696 12.0 259.154999 13.0 277.165588 230.0 391.196594 54.0 409.207794 102.0 451.164093 178.0 451.217987 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349922 PEPMASS=449.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 104.0258 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:10511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349922 SCANS=28383 50.546299 41.0 50.982601 42.0 51.202301 52.0 52.923302 53.0 54.960999 44.0 57.447899 52.0 66.6092 55.0 66.873199 50.0 69.4505 49.0 73.475403 54.0 94.358803 52.0 100.538002 53.0 100.910599 53.0 121.029297 60.0 122.401604 55.0 123.564102 59.0 125.438904 52.0 132.359802 67.0 136.049103 55.0 138.279404 52.0 147.045105 155.0 179.659302 56.0 190.334702 62.0 190.486893 61.0 206.130707 63.0 219.162598 54.0 223.076096 118.0 225.056305 127.0 260.34729 56.0 269.081604 999.0 270.085907 165.0 283.09729 195.0 294.775787 62.0 302.039398 73.0 318.768005 61.0 341.501709 60.0 374.18869 69.0 378.657013 62.0 449.160706 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349923 PEPMASS=308.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 159.8179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349923 SCANS=28384 59.012901 636.0 61.987499 114.0 71.012901 373.0 72.992302 88.0 75.007797 458.0 85.028397 206.0 86.858902 78.0 87.007797 169.0 89.023499 780.0 89.232101 97.0 97.028397 362.0 99.007797 100.0 101.023399 184.0 113.0233 259.0 129.018295 261.0 131.0345 103.0 133.428894 78.0 136.067703 71.0 141.0186 185.0 141.704605 75.0 146.081299 236.0 146.937897 278.0 146.9599 183.0 150.953003 144.0 174.877808 231.0 174.955505 579.0 177.040298 130.0 178.948105 498.0 218.868896 306.0 249.061707 104.0 309.082489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349924 PEPMASS=543.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349924 SCANS=28385 57.033401 170.0 59.012798 680.0 71.012901 453.0 72.992203 323.0 73.028397 146.0 75.007599 159.0 82.527603 78.0 83.012901 135.0 85.028503 701.0 87.007797 134.0 89.023399 332.0 93.926102 72.0 95.013 154.0 97.028603 133.0 99.008003 211.0 101.023399 537.0 102.572701 77.0 109.028397 80.0 111.008202 82.0 112.985802 72.0 113.023399 999.0 115.039703 92.0 119.034599 124.0 123.044197 103.0 128.034195 234.0 129.018707 204.0 135.679794 78.0 143.033798 120.0 162.839203 80.0 221.050095 406.0 249.061203 259.0 543.19281 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349925 PEPMASS=285.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 148.1179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:3576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349925 SCANS=28386 65.004204 127.0 75.487297 107.0 103.045502 180.0 121.030296 999.0 122.032997 210.0 137.078705 104.0 153.977295 164.0 247.167404 120.0 262.040802 130.0 275.181213 190.0 277.151215 134.0 278.215302 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349926 PEPMASS=608.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 429.3088 Da; putative annotation: N/A; putative formula: C23H43NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349926 SCANS=28387 51.134399 65.0 52.804298 59.0 55.018101 72.0 57.033901 66.0 59.010399 106.0 59.013199 681.0 59.381901 59.0 67.409302 74.0 71.013298 396.0 72.721397 57.0 73.028999 94.0 82.179604 65.0 85.028999 228.0 85.255302 71.0 89.024101 315.0 97.166901 66.0 101.0243 602.0 113.024597 171.0 113.122704 89.0 116.797401 66.0 119.0345 157.0 123.608498 74.0 137.603195 76.0 161.045197 108.0 162.501099 73.0 214.779999 80.0 230.085297 76.0 239.6297 108.0 479.089996 78.0 565.358276 999.0 595.15863 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349927 PEPMASS=521.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:10162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349927 SCANS=28388 57.9263 51.0 69.1539 290.0 69.158096 96.0 78.048203 37.0 78.957298 88.0 91.017502 51.0 94.907501 42.0 96.776497 75.0 96.7827 100.0 109.237297 42.0 156.859406 46.0 190.998993 56.0 202.997299 78.0 205.013306 405.0 207.028793 999.0 227.201004 69.0 281.249695 48.0 321.192291 43.0 385.200104 459.0 453.262604 102.0 521.327515 796.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349928 PEPMASS=267.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 100.0888 Da; putative annotation: N/A; putative formula: C6H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349928 SCANS=28389 57.033501 164.0 59.012798 223.0 69.0336 126.0 71.049202 82.0 73.028503 114.0 83.049301 110.0 85.028603 83.0 85.064796 52.0 93.033699 53.0 95.049004 48.0 97.064697 63.0 99.044197 47.0 109.065002 65.0 111.080299 69.0 119.049202 172.0 123.080704 73.0 125.059799 87.0 125.096199 52.0 135.080093 46.0 137.059601 54.0 137.096298 91.0 139.0755 65.0 141.091202 159.0 149.023605 171.0 151.112106 86.0 153.091095 59.0 163.112305 124.0 166.979797 64.0 177.128006 58.0 179.106995 96.0 179.143295 196.0 181.123001 219.0 183.080704 54.0 205.122894 228.0 205.157196 44.0 207.104202 70.0 207.138702 233.0 223.097305 93.0 223.133804 640.0 224.137299 102.0 225.057495 96.0 225.091507 60.0 225.1129 100.0 225.1492 311.0 226.153595 45.0 249.113007 88.0 251.128799 132.0 254.057999 62.0 267.12381 999.0 267.160004 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349929 PEPMASS=307.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aphyllic Acid (delta mass: 42.0057 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_18.146:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349929 SCANS=28390 59.014099 158.0 61.0173 30.0 61.988998 150.0 75.010101 61.0 79.957802 203.0 83.025597 29.0 84.027702 51.0 85.002899 28.0 89.024696 52.0 95.955498 36.0 96.960197 999.0 98.939903 66.0 98.953598 24.0 102.956497 67.0 108.018097 21.0 109.023499 23.0 122.906998 100.0 123.959198 32.0 127.000298 23.0 128.009598 587.0 135.021606 19.0 138.025101 20.0 138.982605 94.0 139.0224 41.0 141.015305 49.0 143.026901 68.0 143.989807 41.0 144.037292 21.0 157.009903 28.0 157.057495 22.0 166.051498 23.0 171.1371 41.0 178.003998 22.0 182.894104 24.0 182.9711 150.0 199.170593 510.0 200.1745 47.0 207.069 48.0 222.068695 23.0 225.093506 20.0 225.179504 47.0 225.906403 27.0 239.092697 40.0 239.207993 34.0 247.164001 42.0 249.149399 39.0 289.231812 19.0 307.145111 53.0 307.193298 770.0 307.263214 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349930 PEPMASS=789.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 596.3577 Da; putative annotation: N/A; putative formula: C26H56N6O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349930 SCANS=28391 57.0336 41.0 59.012901 262.0 60.2812 22.0 67.610901 25.0 69.091904 21.0 69.611603 22.0 71.013 351.0 72.992203 100.0 73.028603 71.0 75.007896 443.0 83.012901 68.0 85.028603 348.0 86.6436 24.0 87.008003 119.0 89.023499 80.0 95.013 54.0 99.007896 179.0 101.023598 231.0 103.002899 30.0 111.008003 79.0 113.023598 584.0 115.002998 67.0 115.039299 24.0 115.0756 60.0 117.018303 21.0 119.034203 43.0 127.039398 50.0 131.033997 48.0 133.141693 22.0 136.562698 22.0 141.018494 54.0 143.034103 38.0 145.050095 42.0 146.960693 134.0 157.013504 59.0 159.029297 42.0 161.044998 72.0 173.0448 39.0 174.955704 292.0 175.024307 91.0 193.035004 60.0 235.046005 33.0 283.92749 24.0 303.501312 28.0 306.533997 23.0 499.131195 301.0 629.145996 21.0 661.02179 22.0 734.358887 25.0 789.392822 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349931 PEPMASS=675.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 526.1084 Da; putative annotation: N/A; putative formula: C22H18N6O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349931 SCANS=28392 58.004601 71.0 59.012402 725.0 63.1628 51.0 69.033501 66.0 71.012398 923.0 73.028 143.0 84.0205 70.0 85.028198 202.0 87.007698 76.0 89.023003 999.0 91.865303 114.0 95.012604 68.0 97.028297 143.0 99.007301 223.0 101.023201 265.0 112.984901 70.0 113.023201 345.0 115.038902 98.0 116.931602 54.0 125.023102 775.0 126.030899 86.0 131.033798 79.0 137.021194 57.0 141.0159 857.0 143.033997 159.0 153.0159 558.0 165.015701 423.0 167.031799 227.0 187.911697 55.0 191.055603 56.0 213.037506 176.0 215.056 59.0 226.041107 55.0 233.065903 263.0 248.348099 60.0 255.048599 75.0 257.063599 88.0 267.523895 59.0 293.088593 83.0 313.070404 93.0 315.069702 437.0 320.030304 214.0 335.053497 540.0 352.020111 60.0 397.105286 63.0 399.691803 58.0 439.409912 64.0 502.371613 53.0 552.8078 56.0 629.154114 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349932 PEPMASS=710.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 535.4967 Da; putative annotation: N/A; putative formula: C34H65NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349932 SCANS=28393 50.5345 53.0 51.128101 53.0 57.034599 76.0 59.013901 120.0 71.013901 640.0 76.288803 56.0 85.029503 678.0 87.008797 220.0 87.642197 55.0 100.704201 50.0 113.024498 999.0 123.603699 55.0 125.647202 57.0 127.406601 49.0 131.035294 61.0 149.248901 48.0 184.905807 48.0 489.56311 80.0 534.492371 106.0 710.518677 584.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349933 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 156.0782 Da; putative annotation: N/A; putative formula: C8H12O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349933 SCANS=28394 55.018101 106.0 57.0341 68.0 58.005299 84.0 59.013302 291.0 71.013298 999.0 71.0494 34.0 71.332703 36.0 72.992699 105.0 73.025597 30.0 73.028999 191.0 75.413498 36.0 83.013496 209.0 85.029198 473.0 86.001099 49.0 87.008598 50.0 89.024399 179.0 89.432503 39.0 93.746902 33.0 95.013603 36.0 97.029297 44.0 99.008904 136.0 101.024399 794.0 113.024399 272.0 119.034798 55.0 120.540298 32.0 161.045593 199.0 247.667297 35.0 275.150299 221.0 284.945892 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349934 PEPMASS=616.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 184.0738 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349934 SCANS=28395 61.534401 50.0 63.197102 56.0 65.163696 54.0 82.902 53.0 90.665497 62.0 102.963997 51.0 117.859299 57.0 130.541595 52.0 177.041107 999.0 203.150299 51.0 217.649994 43.0 222.207794 76.0 222.228699 105.0 243.707993 58.0 275.081787 76.0 276.088898 202.0 279.467407 50.0 304.083099 366.0 332.076599 322.0 363.09671 91.0 373.158813 71.0 384.141815 83.0 432.165985 136.0 589.031677 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349935 PEPMASS=672.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 493.3907 Da; putative annotation: N/A; putative formula: C33H51NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:5810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349935 SCANS=28396 59.0126 422.0 71.012604 304.0 73.028297 106.0 78.957802 121.0 79.9562 36.0 80.963799 146.0 85.028198 84.0 89.023102 298.0 97.028198 54.0 101.023102 261.0 102.945801 52.0 112.039101 89.0 113.023201 158.0 119.0336 84.0 121.395599 30.0 132.697998 28.0 136.039307 34.0 142.0495 49.0 152.9944 39.0 154.0495 241.0 161.044205 86.0 179.054993 73.0 202.071198 45.0 216.190002 57.0 241.2164 94.0 255.231598 210.0 261.722198 30.0 266.247803 999.0 267.251404 85.0 280.263794 139.0 306.240204 109.0 309.315399 44.0 333.209686 28.0 342.240204 28.0 347.223999 68.0 350.235413 253.0 351.237915 47.0 355.32019 32.0 362.235413 88.0 364.125092 40.0 364.252289 49.0 370.203888 47.0 410.363007 130.0 411.364288 61.0 588.4646 309.0 610.445679 541.0 611.449585 78.0 640.459412 52.0 672.425171 56.0 672.487976 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349936 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Carboxybenzeneboronic acid (delta mass: 92.0415 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349936 SCANS=28397 59.013901 18.0 82.0298 209.0 84.045502 81.0 102.056099 30.0 109.040703 71.0 109.077202 50.0 110.025002 24.0 112.040497 15.0 113.072098 88.0 127.0513 185.0 128.030594 15.0 128.035294 999.0 141.066895 15.0 146.045898 28.0 151.087906 16.0 153.067001 11.0 169.098297 166.0 195.077606 88.0 213.088104 175.0 239.067398 603.0 257.064209 10.0 257.077911 705.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349937 PEPMASS=916.711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 737.6544 Da; putative annotation: N/A; putative formula: C45H87NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K8_neg1_BR1:scan:13668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349937 SCANS=28398 70.759697 22.0 70.763702 15.0 71.012398 73.0 87.007301 11.0 89.022903 215.0 96.741402 16.0 96.748199 57.0 101.023003 104.0 113.023003 74.0 119.033699 151.0 131.033997 18.0 143.034103 41.0 149.045303 17.0 161.044495 36.0 179.055298 131.0 411.38501 41.0 466.426392 318.0 690.644287 52.0 708.651794 44.0 870.704529 999.0 871.717285 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349938 PEPMASS=508.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 299.1808 Da; putative annotation: N/A; putative formula: C19H26NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349938 SCANS=28399 53.419201 119.0 59.012199 999.0 61.9865 184.0 64.151802 112.0 67.567596 119.0 67.637497 121.0 69.535698 103.0 71.012199 943.0 73.027603 187.0 75.164597 117.0 77.566704 101.0 84.007202 131.0 88.834396 115.0 89.022499 201.0 100.167801 112.0 101.022301 268.0 103.753601 114.0 108.247299 107.0 113.022598 127.0 113.917 147.0 164.797302 132.0 171.130707 134.0 231.906494 170.0 316.187012 129.0 340.200714 136.0 448.225098 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349939 PEPMASS=780.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 599.3846 Da; putative annotation: N/A; putative formula: C37H45N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349939 SCANS=28400 58.005001 20.0 59.012699 299.0 68.966003 16.0 71.012703 266.0 72.991898 25.0 73.028397 47.0 73.377998 19.0 85.028198 42.0 87.007599 20.0 89.023201 436.0 95.361 17.0 97.006302 31.0 101.023399 294.0 103.038803 65.0 113.023499 150.0 119.033997 269.0 131.033997 55.0 143.033798 104.0 161.044098 44.0 163.060394 100.0 179.056 46.0 194.314697 17.0 205.070999 103.0 206.391602 18.0 338.092896 17.0 345.195099 17.0 583.148682 21.0 734.450012 999.0 780.449829 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349940 PEPMASS=711.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 532.3254 Da; putative annotation: N/A; putative formula: C24H52N6O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349940 SCANS=28401 51.532902 91.0 52.8461 88.0 55.314201 82.0 58.569901 101.0 59.012699 344.0 71.012802 155.0 89.023201 298.0 90.365501 107.0 101.0233 256.0 113.024498 88.0 118.707703 90.0 119.034302 140.0 125.023499 176.0 130.713501 96.0 137.945694 79.0 143.0345 95.0 161.046204 107.0 224.803802 133.0 267.232605 999.0 281.500214 105.0 397.136505 351.0 415.144592 232.0 523.789124 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349941 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 316.1313 Da; putative annotation: N/A; putative formula: C18H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349941 SCANS=28402 57.0336 186.0 57.924198 135.0 59.012901 623.0 71.012802 317.0 72.992104 653.0 73.028297 441.0 75.007797 341.0 85.028603 354.0 87.007797 475.0 93.739502 145.0 95.0494 204.0 97.028198 219.0 99.007698 163.0 99.044098 211.0 101.022903 163.0 111.043999 329.0 112.039597 162.0 112.984802 249.0 113.069603 130.0 116.927597 367.0 117.7649 130.0 121.065002 200.0 121.403603 135.0 123.044197 385.0 125.023697 143.0 125.060898 141.0 127.039001 195.0 135.043503 163.0 137.060196 246.0 139.039001 173.0 147.080307 207.0 165.054993 207.0 177.056107 210.0 177.091507 148.0 188.069199 151.0 191.070404 188.0 196.059799 146.0 201.093201 152.0 213.091507 129.0 223.549301 138.0 225.955902 196.0 239.108994 135.0 253.126999 150.0 267.104706 137.0 315.126099 161.0 323.019104 137.0 365.807892 162.0 415.145294 229.0 433.151215 161.0 509.181213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349942 PEPMASS=503.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 340.1521 Da; putative annotation: N/A; putative formula: C17H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349942 SCANS=28403 59.0098 60.0 59.012501 811.0 71.012398 538.0 72.991699 219.0 73.028099 198.0 81.032997 75.0 83.012299 62.0 85.027901 167.0 86.966698 52.0 89.023003 436.0 91.798401 70.0 93.033096 48.0 97.028297 91.0 99.043297 46.0 101.018097 43.0 101.023102 489.0 103.038696 297.0 109.028 88.0 113.023102 120.0 119.033401 155.0 119.048798 101.0 121.028397 62.0 123.043999 69.0 125.023201 260.0 130.085999 999.0 131.089401 193.0 133.028595 85.0 134.036102 83.0 135.0439 960.0 136.046997 58.0 137.023407 145.0 145.028305 93.0 147.044006 57.0 149.059402 43.0 149.095993 631.0 161.023605 384.0 163.039001 97.0 163.060501 113.0 167.034302 46.0 172.097107 424.0 173.100296 85.0 175.0392 73.0 179.033997 347.0 191.054001 47.0 193.049606 412.0 197.044907 69.0 247.082703 119.0 284.032806 67.0 360.662201 46.0 408.403015 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349943 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid, 2-[(2-bromophenyl)methoxy]- (delta mass: 40.1889 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_32b_NEG:scan:3364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349943 SCANS=28404 51.678398 24.0 52.479801 25.0 57.033401 48.0 57.445099 23.0 59.0126 69.0 64.014297 32.0 73.028297 46.0 76.965202 31.0 78.9179 638.0 78.958099 101.0 79.956299 82.0 80.915802 566.0 80.920998 34.0 80.964104 65.0 92.504303 27.0 96.959297 115.0 97.064796 80.0 126.114601 27.0 126.904297 31.0 137.096405 220.0 189.091904 34.0 225.162598 59.0 240.151398 66.0 241.160599 64.0 255.175507 525.0 257.159393 65.0 257.19101 669.0 257.22049 53.0 265.09201 35.0 265.146698 31.0 273.185608 77.0 280.9841 102.0 283.170105 125.0 284.977112 60.0 299.165894 162.0 301.143188 62.0 301.181396 999.0 301.215607 56.0 304.984985 67.0 309.117401 55.0 309.153992 142.0 327.159698 63.0 344.759888 226.0 344.974487 54.0 345.055115 41.0 345.095795 56.0 345.136108 66.0 345.171509 541.0 345.209686 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349944 PEPMASS=209.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349944 SCANS=28405 50.969002 55.0 51.9058 61.0 71.296997 54.0 72.991699 460.0 78.957703 406.0 80.963699 88.0 88.924202 63.0 89.022797 71.0 91.801498 75.0 93.033203 803.0 94.037003 82.0 102.350304 71.0 109.028297 452.0 119.049202 83.0 121.028297 999.0 121.560204 66.0 121.752403 83.0 122.036499 127.0 123.045097 63.0 130.525894 63.0 135.043701 81.0 136.931107 191.0 136.984695 73.0 137.022797 138.0 145.007202 112.0 149.024094 65.0 154.026001 115.0 164.925995 205.0 165.018707 76.0 168.705704 67.0 176.616501 73.0 195.6073 66.0 209.006195 72.0 209.047104 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349945 PEPMASS=319.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 106.0914 Da; putative annotation: N/A; putative formula: C7H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m12:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349945 SCANS=28406 59.008701 48.0 71.008499 107.0 73.035698 281.0 78.954803 999.0 79.953102 109.0 80.961403 102.0 85.026299 52.0 87.005997 40.0 87.053596 46.0 88.037697 57.0 89.0215 125.0 96.959297 121.0 96.968597 683.0 102.055199 40.0 108.019402 50.0 110.023697 42.0 110.035004 99.0 110.984299 170.0 111.019203 52.0 112.984901 48.0 113.034698 95.0 113.071198 120.0 124.0065 448.0 124.999901 120.0 125.034897 43.0 128.0345 193.0 130.086502 40.0 133.014496 51.0 135.030304 103.0 146.044998 62.0 148.042999 169.0 150.041306 139.0 151.025299 393.0 157.061096 54.0 161.074799 102.0 167.020203 222.0 170.092697 105.0 173.007996 76.0 181.965805 85.0 185.021896 64.0 195.0056 77.0 199.037399 237.0 205.065201 51.0 218.096497 154.0 251.078796 86.0 259.023804 39.0 275.118591 82.0 282.084015 91.0 283.066406 122.0 319.108704 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349946 PEPMASS=221.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 53.9741 Da; putative annotation: N/A; putative formula: C2H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349946 SCANS=28407 53.073799 38.0 54.991402 35.0 56.1096 48.0 69.748001 42.0 75.119598 40.0 83.000999 40.0 87.858101 42.0 88.192398 44.0 93.2164 54.0 93.794899 44.0 105.034401 156.0 116.616798 52.0 118.799599 43.0 121.029503 66.0 128.6492 43.0 131.635605 45.0 133.029495 73.0 135.009003 89.0 136.812195 50.0 145.744904 51.0 148.932297 47.0 149.024399 116.0 152.978897 68.0 153.055298 61.0 177.019302 999.0 178.022598 67.0 178.087296 64.0 179.035202 111.0 215.244705 51.0 221.009399 181.0 221.046707 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349947 PEPMASS=168.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 1.9835 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349947 SCANS=28408 66.035004 27.0 78.918404 12.0 79.019096 59.0 79.958 225.0 80.051804 66.0 92.050499 69.0 93.0271 74.0 94.031097 20.0 95.953598 68.0 96.960403 229.0 106.027 101.0 107.037804 352.0 108.045502 960.0 120.0467 80.0 121.054001 492.0 122.025398 27.0 122.034401 23.0 122.060699 999.0 123.0308 15.0 135.031906 37.0 136.038696 33.0 138.056396 349.0 141.046799 25.0 148.040497 34.0 150.056107 607.0 166.049194 148.0 168.004898 18.0 168.033493 109.0 168.062897 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349948 PEPMASS=1381.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Deacylgymnemic acid (delta mass: 700.2428 Da; putative annotation: N/A; putative formula: C34H36N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_4:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349948 SCANS=28409 57.0331 117.0 59.012501 208.0 62.8265 57.0 64.587799 64.0 65.491402 65.0 71.012398 257.0 72.991699 122.0 75.007301 767.0 78.716202 55.0 80.864403 59.0 85.028099 999.0 87.007202 87.0 89.023201 226.0 95.0121 94.0 99.007401 214.0 99.104202 64.0 113.023102 832.0 116.010101 92.0 117.017899 85.0 127.038597 89.0 131.033707 117.0 135.371307 66.0 149.043793 67.0 154.182602 69.0 161.044205 81.0 174.790802 64.0 179.717896 73.0 185.557495 62.0 263.805786 63.0 311.7854 70.0 329.062103 64.0 337.116211 93.0 353.1091 89.0 663.368713 80.0 1065.917969 89.0 1128.932617 87.0 1272.760742 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349949 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 356.1266 Da; putative annotation: N/A; putative formula: C12H26N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098400_n:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349949 SCANS=28410 54.866699 91.0 55.017502 96.0 59.012501 999.0 71.012199 346.0 73.027901 97.0 74.9842 97.0 78.957603 139.0 85.027901 249.0 89.022903 328.0 90.723701 107.0 101.023102 183.0 125.023697 121.0 131.034195 155.0 168.041107 184.0 171.065506 359.0 178.441498 118.0 183.066101 145.0 189.076706 177.0 191.053604 104.0 251.361404 122.0 275.078094 418.0 280.3591 115.0 321.747314 130.0 339.052002 117.0 401.930695 120.0 565.195618 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349950 PEPMASS=623.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HYDROQUINIDINE (delta mass: 298.1543 Da; putative annotation: N/A; putative formula: C15H18N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349950 SCANS=28411 79.9571 86.0 119.0504 143.0 170.004196 16.0 183.011993 999.0 184.0177 108.0 197.028397 65.0 216.010193 39.0 297.153107 110.0 311.168915 508.0 312.172302 85.0 325.183899 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349951 PEPMASS=522.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 19.0646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349951 SCANS=28412 53.319 76.0 53.549099 77.0 59.013901 999.0 60.016998 117.0 64.399399 79.0 66.548103 92.0 68.995697 349.0 71.013802 407.0 73.029503 176.0 77.764397 81.0 87.008598 104.0 89.0243 208.0 91.458298 393.0 91.464401 213.0 101.024399 307.0 102.028198 141.0 103.0401 142.0 112.986 107.0 119.035103 141.0 125.0243 144.0 131.359802 98.0 139.461899 93.0 154.9729 167.0 167.107498 751.0 168.111298 570.0 227.437103 100.0 485.152008 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349952 PEPMASS=367.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 25.9973 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:3883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349952 SCANS=28413 42.996899 53.0 44.9935 18.0 57.028801 12.0 59.011299 23.0 71.0112 199.0 73.025597 18.0 83.009697 12.0 85.027 46.0 89.020203 90.0 95.010498 18.0 97.028 18.0 101.019203 52.0 113.019302 277.0 114.022598 12.0 115.018204 462.0 119.025597 12.0 125.017601 85.0 127.022903 12.0 131.031296 12.0 133.033798 23.0 139.0112 12.0 143.033295 36.0 145.023605 58.0 157.026505 195.0 161.040802 18.0 169.025696 143.0 186.038803 42.0 187.040802 999.0 199.042404 12.0 204.042206 12.0 205.043198 287.0 217.049194 61.0 247.068405 23.0 277.072205 641.0 307.080902 29.0 337.102905 12.0 365.960785 12.0 367.107086 444.0 367.220215 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349953 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 52.0313 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E1:scan:151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349953 SCANS=28414 57.034 180.0 59.013199 999.0 59.015701 90.0 64.630699 58.0 69.034203 121.0 71.013397 467.0 71.050102 78.0 73.029297 97.0 74.587303 69.0 75.0084 95.0 79.3377 60.0 81.070297 84.0 83.013496 85.0 85.029297 158.0 87.008904 111.0 87.045097 295.0 89.024498 77.0 97.029602 227.0 99.045303 97.0 108.172897 82.0 109.245499 77.0 111.378197 77.0 115.040604 197.0 115.076698 377.0 125.061401 298.0 125.097504 100.0 127.077003 140.0 127.709396 81.0 132.801498 67.0 133.134094 87.0 167.671799 80.0 169.051193 224.0 169.087799 119.0 171.103806 119.0 187.098907 128.0 187.134598 376.0 202.950195 85.0 213.114304 79.0 231.088593 169.0 231.124298 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349954 PEPMASS=184.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 9.0057 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349954 SCANS=28415 59.013699 181.0 62.9641 17.0 66.944099 22.0 66.994598 15.0 72.993202 15.0 73.515297 16.0 78.959099 262.0 83.014 10.0 83.0504 12.0 87.008797 21.0 87.045303 29.0 96.918297 18.0 96.969704 999.0 97.018997 22.0 110.933899 13.0 110.943199 15.0 110.984497 87.0 111.081596 58.0 114.934303 21.0 122.907097 335.0 126.903801 11.0 136.917892 171.0 154.905106 16.0 154.928299 75.0 154.947601 58.0 154.974899 24.0 155.071503 25.0 155.108093 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349955 PEPMASS=219.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349955 SCANS=28416 48.250599 38.0 52.373001 38.0 57.721401 42.0 77.124397 51.0 82.070602 50.0 85.596199 46.0 91.364899 39.0 93.7519 40.0 103.053703 44.0 108.008202 136.0 109.012604 47.0 110.037003 55.0 115.6035 52.0 116.209602 42.0 119.043198 44.0 119.078796 43.0 121.025902 98.0 126.535004 47.0 129.065994 102.0 131.082901 261.0 132.069107 95.0 133.0298 99.0 133.509995 39.0 134.034195 134.0 135.443604 57.0 136.529099 40.0 144.501801 38.0 145.026398 203.0 146.073196 81.0 146.620499 40.0 147.076797 313.0 148.084 58.0 155.058701 38.0 156.046494 66.0 156.991501 39.0 157.066299 926.0 157.259705 58.0 158.070007 85.0 159.046402 771.0 159.709702 51.0 159.990906 49.0 160.054398 522.0 161.057007 139.0 172.052002 240.0 173.061005 999.0 174.066895 568.0 175.076004 870.0 176.084595 139.0 201.053802 89.0 219.068207 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349956 PEPMASS=315.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 136.0692 Da; putative annotation: N/A; putative formula: C12H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349956 SCANS=28417 55.019199 70.0 59.014099 566.0 71.014198 768.0 73.0298 331.0 75.009598 38.0 83.014503 108.0 85.0299 303.0 87.009598 39.0 89.024902 221.0 91.265503 32.0 95.014397 43.0 99.009499 64.0 101.025002 695.0 113.024803 461.0 119.035599 110.0 143.035904 49.0 159.030807 68.0 161.0457 193.0 181.3116 37.0 196.8797 53.0 200.882706 46.0 270.054993 233.0 285.03891 73.0 285.078186 999.0 285.117706 60.0 300.101196 687.0 315.087189 42.0 315.125885 210.0 315.1922 64.0 315.232513 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349957 PEPMASS=527.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 104.1199 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349957 SCANS=28418 81.034599 35.0 83.050201 243.0 93.034599 41.0 102.956902 31.0 107.050301 10.0 109.029602 101.0 111.045303 54.0 112.985802 15.0 117.034599 13.0 121.029602 999.0 121.033798 14.0 123.045197 868.0 127.0401 16.0 133.029999 10.0 137.024506 210.0 145.029602 45.0 153.019501 13.0 155.035095 171.0 173.499496 22.0 202.078796 221.0 202.095901 13.0 202.101196 22.0 213.149704 65.0 285.098114 15.0 315.087097 14.0 405.118896 159.0 430.090515 33.0 527.155273 290.0 527.192871 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349958 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 162.0528 Da; putative annotation: TAGATOSE; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349958 SCANS=28419 50.9604 153.0 53.131302 148.0 59.0126 999.0 67.765701 166.0 70.7089 204.0 70.712196 391.0 71.012604 463.0 77.859398 173.0 89.023201 412.0 111.903801 165.0 113.023102 202.0 119.033798 283.0 125.017799 173.0 137.5513 196.0 162.156799 171.0 179.054398 174.0 207.749207 178.0 248.320908 202.0 272.605988 170.0 290.922089 173.0 299.475006 178.0 317.951813 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349959 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 312.0843 Da; putative annotation: N/A; putative formula: C14H16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349959 SCANS=28420 59.013302 71.0 60.582199 10.0 69.033997 15.0 71.013397 17.0 77.031799 13.0 85.029198 45.0 93.034599 40.0 95.013603 23.0 107.014099 18.0 107.050003 15.0 108.021797 53.0 109.029404 21.0 115.028297 13.0 121.029602 999.0 123.009201 24.0 125.024803 15.0 133.029694 19.0 135.045395 71.0 136.016495 65.0 137.024597 87.0 138.032303 595.0 139.040405 123.0 143.777298 14.0 145.029495 33.0 151.003494 14.0 151.039795 32.0 163.040298 55.0 181.049805 32.0 183.964203 13.0 186.658203 14.0 192.585999 13.0 246.8311 16.0 259.568512 14.0 283.082397 313.0 283.113892 20.0 371.758209 14.0 405.120087 184.0 465.327393 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349960 PEPMASS=379.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 120.1504 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m33:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349960 SCANS=28421 55.182499 76.0 59.008801 168.0 60.570801 81.0 69.4786 838.0 71.008499 155.0 74.0196 545.0 78.954697 999.0 79.953003 269.0 80.961197 141.0 87.006104 119.0 88.037697 123.0 88.985199 89.0 89.021698 120.0 95.986504 79.0 96.959099 584.0 96.968597 674.0 107.2248 62.0 114.091499 150.0 116.070801 180.0 124.0065 566.0 124.334999 72.0 146.457397 70.0 156.011597 115.0 173.092499 105.0 180.065094 74.0 212.279099 79.0 215.103806 652.0 259.021698 114.0 259.129211 605.0 281.112213 100.0 335.1474 139.0 345.175903 99.0 352.1138 90.0 379.171295 768.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349961 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 99.0666 Da; putative annotation: N/A; putative formula: CH5N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:4295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349961 SCANS=28422 57.033001 36.0 59.012402 232.0 71.012299 228.0 72.015198 12.0 72.991096 31.0 73.027603 22.0 75.007202 311.0 80.012604 74.0 85.027901 381.0 87.007202 116.0 87.932098 39.0 88.038902 37.0 89.022903 45.0 90.931801 16.0 95.0121 79.0 96.967796 12.0 99.007103 117.0 103.002197 41.0 103.037697 15.0 112.038498 15.0 113.022697 751.0 115.0019 97.0 116.004501 12.0 116.009598 12.0 116.926102 29.0 116.934196 13.0 117.017403 81.0 127.926201 26.0 129.018005 44.0 129.942001 20.0 131.921204 28.0 150.053101 30.0 157.011505 30.0 157.096603 64.0 158.079407 18.0 158.098801 101.0 159.082901 30.0 173.967194 13.0 175.022995 111.0 192.956696 16.0 194.042603 20.0 199.947006 23.0 201.962494 31.0 204.949799 12.0 230.122696 33.0 241.995804 34.0 256.080811 64.0 272.005707 240.0 274.0224 159.0 274.089813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349962 PEPMASS=593.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 248.0131 Da; putative annotation: N/A; putative formula: C6H9N4O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096930_n:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349962 SCANS=28423 50.973801 29.0 52.138 31.0 54.806702 29.0 59.012402 64.0 60.2906 31.0 63.313499 33.0 64.6409 32.0 67.677902 28.0 70.553398 36.0 112.707298 36.0 118.480202 36.0 135.043503 93.0 149.059906 456.0 150.031006 43.0 153.0186 40.0 161.060501 66.0 165.054703 923.0 166.062302 81.0 167.033997 246.0 167.070297 755.0 179.070496 999.0 180.042496 60.0 195.065308 193.0 221.082199 152.0 239.092896 58.0 311.077515 281.0 315.122986 307.0 327.124603 88.0 329.544098 39.0 337.106201 577.0 345.13501 147.0 353.07019 76.0 363.145386 382.0 431.132904 59.0 525.159424 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349963 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.3233 Da; putative annotation: N/A; putative formula: C19H40N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray021_MX746019_negLIPIDS_34-034:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349963 SCANS=28424 55.017799 54.0 59.013901 264.0 71.011299 122.0 71.014397 261.0 72.993599 74.0 75.008698 568.0 75.014702 83.0 76.011902 43.0 85.020302 40.0 85.023697 83.0 85.029602 319.0 85.034103 46.0 87.008598 158.0 87.013802 38.0 89.024399 76.0 95.014099 64.0 96.976402 36.0 99.008797 43.0 103.003899 72.0 113.024498 614.0 113.031097 65.0 114.032402 36.0 115.0047 71.0 116.010803 41.0 117.0159 40.0 129.019608 87.0 132.002899 37.0 143.980698 37.0 157.013794 75.0 175.025894 60.0 193.025604 35.0 193.036804 61.0 193.041397 50.0 267.113403 83.0 267.118805 83.0 268.122314 59.0 353.307404 79.0 393.348511 36.0 394.261505 38.0 453.316803 54.0 453.332611 54.0 454.317291 39.0 471.268494 45.0 471.289215 66.0 471.301514 49.0 471.314301 95.0 471.333099 999.0 471.349396 205.0 471.363312 61.0 471.379089 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349964 PEPMASS=802.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Terragine E (delta mass: 219.075 Da; putative annotation: N/A; putative formula: C9H17NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349964 SCANS=28425 98.021103 316.0 98.022102 648.0 98.023003 999.0 98.023903 984.0 98.024803 631.0 98.025703 300.0 100.0392 109.0 140.034103 102.0 181.092407 234.0 181.094696 425.0 181.097 592.0 181.099304 503.0 181.101593 303.0 181.103897 119.0 183.108505 148.0 183.110901 252.0 183.113205 319.0 183.115601 243.0 183.117905 140.0 199.103394 185.0 199.106094 301.0 199.108795 336.0 199.111404 231.0 199.114105 122.0 217.119797 101.0 237.117401 109.0 237.120895 187.0 237.124298 240.0 237.127808 184.0 237.131302 107.0 265.110687 152.0 265.114807 267.0 265.118896 354.0 265.122986 280.0 265.127106 164.0 365.201294 118.0 365.207886 281.0 365.2146 459.0 365.221191 516.0 365.227814 358.0 365.234406 190.0 383.212006 166.0 383.219086 355.0 383.226196 559.0 383.233398 577.0 383.240509 377.0 383.247589 185.0 399.222412 117.0 399.229889 107.0 583.347412 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349965 PEPMASS=404.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 62.987 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_54_11:scan:4556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349965 SCANS=28426 52.865299 85.0 53.087799 91.0 57.683201 90.0 59.012402 172.0 59.016998 86.0 61.9869 98.0 68.213203 79.0 68.496498 376.0 68.4981 84.0 68.971703 103.0 71.012497 124.0 74.673103 84.0 76.339996 74.0 76.9366 75.0 81.213303 69.0 81.228203 78.0 89.023201 625.0 100.0392 542.0 106.684402 80.0 108.900803 301.0 112.2621 86.0 113.023499 115.0 119.034103 107.0 128.034393 999.0 131.033997 112.0 140.1409 80.0 142.050095 113.0 144.090103 80.0 151.962997 89.0 170.045593 85.0 170.574203 79.0 179.055405 178.0 183.438904 103.0 226.6689 88.0 227.704697 86.0 319.062012 86.0 320.253906 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349966 PEPMASS=269.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 144.2132 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_RVR0087_L_070_NEG_09Oct16_Lola-WCSH8005:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349966 SCANS=28427 99.376198 84.0 101.251503 83.0 121.2257 142.0 125.038696 95.0 127.048897 36.0 129.189499 60.0 135.169296 80.0 139.166794 72.0 153.268097 126.0 163.414093 94.0 167.254593 280.0 179.248795 92.0 180.222305 55.0 181.201797 250.0 183.169495 113.0 189.263504 28.0 195.162598 50.0 201.428299 59.0 207.262894 138.0 209.363693 76.0 211.2547 188.0 223.113098 86.0 225.254593 999.0 227.224792 288.0 239.305801 78.0 241.225403 131.0 251.198593 846.0 269.219086 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349967 PEPMASS=745.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 584.3765 Da; putative annotation: N/A; putative formula: C41H48N2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349967 SCANS=28428 50.3591 21.0 50.361099 44.0 55.0182 21.0 57.033699 26.0 58.1796 17.0 59.0131 640.0 69.033699 27.0 71.013199 394.0 72.992203 21.0 73.0289 159.0 83.0131 59.0 85.029099 228.0 87.008102 38.0 89.024101 338.0 95.013298 27.0 97.029297 48.0 99.008698 54.0 101.0243 795.0 113.024399 394.0 113.853203 20.0 115.040298 19.0 116.9282 18.0 119.035004 175.0 125.0243 57.0 143.034698 66.0 161.045593 82.0 179.056107 75.0 291.18161 127.0 453.233887 999.0 695.966187 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349968 PEPMASS=743.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 564.3641 Da; putative annotation: N/A; putative formula: C36H52O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:7701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349968 SCANS=28429 59.0126 961.0 61.9156 50.0 61.9869 82.0 71.012604 249.0 73.028099 115.0 78.957703 307.0 83.012398 63.0 85.028099 104.0 89.023102 131.0 96.968201 118.0 97.879997 55.0 101.022903 340.0 113.023003 168.0 113.059303 504.0 125.022598 52.0 125.082802 56.0 131.033493 59.0 131.070007 999.0 137.806595 54.0 139.789398 55.0 142.049698 118.0 152.994598 79.0 154.049698 131.0 161.043793 70.0 173.080597 361.0 174.084595 54.0 190.9328 51.0 198.565598 55.0 205.070099 325.0 218.282394 59.0 221.065399 62.0 231.577805 63.0 241.215302 65.0 245.138107 151.0 249.8405 60.0 255.231598 153.0 269.247192 67.0 279.231689 67.0 281.247589 193.0 283.262787 112.0 287.14859 159.0 309.315399 72.0 350.234314 136.0 359.205292 64.0 401.216309 69.0 410.363098 93.0 445.981812 54.0 448.266205 53.0 503.049591 54.0 510.180511 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349969 PEPMASS=383.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 206.0055 Da; putative annotation: N/A; putative formula: C11H2N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-1-E070_IR002_320:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349969 SCANS=28430 55.0172 23.0 57.032902 136.0 59.0121 48.0 68.996399 20.0 71.0121 445.0 72.991402 13.0 73.027702 57.0 83.012001 143.0 84.991402 39.0 85.027702 123.0 87.007004 50.0 99.007004 582.0 101.022797 18.0 111.007004 264.0 112.986298 999.0 115.001999 49.0 115.037498 10.0 124.986298 20.0 129.0177 181.0 142.996994 903.0 145.012405 47.0 147.028107 15.0 159.028397 89.0 173.007797 839.0 175.023804 33.0 190.9561 187.0 191.018295 38.0 191.055405 16.0 305.425598 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349970 PEPMASS=410.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 261.1393 Da; putative annotation: N/A; putative formula: C14H20N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:10372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349970 SCANS=28431 59.0168 485.0 71.015404 255.0 89.025002 999.0 101.025002 568.0 111.009499 293.0 112.014 128.0 113.0252 335.0 119.034698 924.0 135.043396 197.0 143.037094 138.0 149.045807 177.0 161.0448 185.0 179.054398 146.0 231.140594 782.0 259.105408 234.0 260.110596 244.0 274.079407 261.0 290.123688 269.0 334.21701 177.0 410.186707 753.0 410.217987 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349971 PEPMASS=413.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 71.9472 Da; putative annotation: N/A; putative formula: C2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-3-E246_IR002__251:scan:2745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349971 SCANS=28432 50.902199 66.0 51.557598 64.0 59.012199 521.0 60.802502 71.0 62.1394 78.0 62.523899 69.0 63.780899 88.0 70.944504 107.0 71.0121 414.0 89.023201 214.0 96.958603 925.0 98.954399 999.0 113.022903 116.0 119.033501 102.0 120.775703 84.0 123.024696 83.0 140.964096 93.0 288.774597 96.0 297.474609 99.0 413.058685 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349972 PEPMASS=313.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 134.1629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349972 SCANS=28433 55.0191 45.0 57.034801 44.0 59.014099 370.0 68.398003 17.0 71.014198 432.0 71.017799 10.0 73.029999 143.0 83.014 97.0 85.0299 217.0 89.024803 63.0 95.014397 45.0 99.009201 44.0 100.934097 57.0 101.024803 373.0 113.025002 176.0 119.035202 29.0 125.025101 20.0 137.098495 22.0 161.045593 51.0 175.1138 30.0 179.108505 279.0 185.264694 19.0 189.769699 18.0 191.108795 43.0 198.939102 23.0 245.155106 216.0 266.832886 23.0 270.744202 19.0 284.839996 23.0 286.881012 27.0 311.203491 321.0 313.172607 95.0 313.218414 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349973 PEPMASS=1247.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 1068.785 Da; putative annotation: N/A; putative formula: C64H108O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:5965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349973 SCANS=28434 59.014 34.0 71.013802 73.0 89.024399 124.0 101.024399 49.0 113.024498 37.0 119.035004 57.0 143.034897 14.0 161.0457 19.0 179.056198 55.0 311.169098 21.0 345.315704 16.0 399.362213 23.0 425.338501 17.0 443.352905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349974 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 14.9627 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_0_1_neg:scan:4161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349974 SCANS=28435 73.171097 50.0 74.2202 160.0 75.224701 87.0 78.253098 16.0 97.223999 23.0 99.253304 12.0 100.2603 12.0 102.114998 11.0 107.123299 84.0 108.135002 252.0 109.051804 57.0 110.141197 39.0 111.108002 28.0 112.028397 10.0 116.922699 33.0 122.023201 128.0 123.0429 35.0 124.021896 45.0 125.0326 39.0 132.420105 14.0 133.042099 34.0 134.084 157.0 134.962799 24.0 136.024704 999.0 137.079895 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349975 PEPMASS=318.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 166.0575 Da; putative annotation: N/A; putative formula: CH2N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349975 SCANS=28436 59.013599 34.0 73.030197 28.0 82.032898 30.0 88.0411 73.0 103.050201 11.0 111.009697 23.0 112.083298 12.0 113.0196 35.0 114.0196 36.0 124.037498 74.0 128.036407 31.0 131.084793 83.0 135.059494 26.0 138.021103 13.0 138.104401 117.0 140.072998 20.0 141.065704 13.0 144.078705 27.0 148.087097 40.0 149.069397 74.0 151.077499 14.0 152.077698 150.0 161.061005 56.0 164.080704 28.0 166.105301 129.0 172.108704 87.0 182.091202 15.0 183.0439 30.0 184.025604 15.0 184.060806 113.0 185.052902 45.0 190.094894 46.0 202.084305 16.0 203.111694 32.0 211.0298 121.0 214.083496 97.0 226.076904 50.0 227.109695 50.0 230.121002 34.0 256.125793 27.0 256.13559 53.0 300.087402 67.0 300.120087 999.0 318.040314 59.0 318.095886 40.0 318.112213 20.0 318.136597 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349976 PEPMASS=244.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 90.9884 Da; putative annotation: N/A; putative formula: C5HNO-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349976 SCANS=28437 59.014099 269.0 79.956703 10.0 83.028801 26.0 85.029503 11.0 87.0075 27.0 102.034302 18.0 112.025703 24.0 116.051003 31.0 118.065498 19.0 142.066406 14.0 144.044296 42.0 147.028397 21.0 152.059402 125.0 153.060501 57.0 162.0569 22.0 168.044998 19.0 168.118195 56.0 169.098404 113.0 170.100906 68.0 174.020096 31.0 174.058899 31.0 175.052597 15.0 184.077393 47.0 186.001999 47.0 195.124207 40.0 196.118896 89.0 200.016907 65.0 200.069901 33.0 201.024796 90.0 201.038498 61.0 202.033203 616.0 202.073395 33.0 209.051895 17.0 210.056396 249.0 211.057007 17.0 211.064804 84.0 212.018204 42.0 214.031799 97.0 226.035599 57.0 228.014008 87.0 229.019608 999.0 244.044907 159.0 244.1194 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349977 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-ARABITOL (delta mass: 378.2405 Da; putative annotation: N/A; putative formula: C22H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Pre:scan:11937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349977 SCANS=28438 55.950298 115.0 59.013199 620.0 61.987801 258.0 62.270699 147.0 65.179901 122.0 69.434196 143.0 71.013298 764.0 88.471901 137.0 89.024101 999.0 90.760201 155.0 91.792 147.0 91.9132 345.0 95.579903 140.0 99.008598 172.0 101.0242 465.0 102.171799 160.0 110.0858 182.0 112.985603 244.0 113.024399 370.0 119.034897 424.0 119.794098 145.0 151.070999 153.0 174.956696 212.0 190.928207 368.0 216.844299 160.0 230.192795 172.0 258.88269 178.0 300.615509 176.0 304.23349 161.0 308.712708 170.0 322.359711 160.0 393.512207 153.0 503.268097 155.0 518.951172 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349978 PEPMASS=659.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 498.3927 Da; putative annotation: N/A; putative formula: C30H58OS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_E1_385:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349978 SCANS=28439 55.018002 41.0 57.033798 18.0 59.013 233.0 71.013 151.0 73.028702 79.0 83.0131 49.0 85.0289 101.0 87.008102 13.0 89.023697 30.0 99.008202 40.0 101.024002 285.0 113.0242 70.0 159.029694 13.0 161.045197 57.0 319.212494 999.0 339.21759 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349979 PEPMASS=285.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 110.0609 Da; putative annotation: N/A; putative formula: C4H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D190_NEG:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349979 SCANS=28440 64.0821 18.0 65.672302 16.0 65.787003 21.0 67.018204 21.0 71.013298 114.0 72.992302 26.0 73.028702 20.0 74.024101 20.0 75.008102 137.0 77.037201 18.0 77.735298 18.0 82.888298 16.0 83.812798 18.0 85.0289 505.0 87.008301 82.0 89.023697 26.0 94.580399 17.0 95.013199 191.0 99.008102 240.0 103.002899 44.0 106.497101 17.0 109.028801 999.0 113.023697 694.0 115.0028 44.0 116.049698 96.0 117.0186 88.0 129.018204 58.0 130.065308 33.0 148.774704 25.0 148.7948 26.0 148.806107 31.0 154.319794 21.0 159.091797 38.0 173.470901 36.0 175.024002 93.0 190.404602 17.0 190.413696 23.0 190.880707 17.0 203.081497 274.0 207.054306 20.0 215.502701 16.0 225.063599 170.0 285.060211 147.0 285.269409 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349980 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 93.1018 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_6:scan:5564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349980 SCANS=28441 54.6101 10.0 59.1217 11.0 71.852203 11.0 78.957901 583.0 78.9627 10.0 85.028503 81.0 88.039703 14.0 96.968399 463.0 96.975601 18.0 101.023003 28.0 111.018997 87.0 112.9841 23.0 113.000504 12.0 113.0233 999.0 114.026604 30.0 116.070396 17.0 118.433899 15.0 130.050003 39.0 130.523697 10.0 137.761505 11.0 138.979095 48.0 142.049896 28.0 143.033905 35.0 150.979294 55.0 154.061401 13.0 160.060394 223.0 168.240601 11.0 178.991592 12.0 192.990097 48.0 198.997192 16.0 211.001007 100.0 218.755295 17.0 219.005203 15.0 232.081696 34.0 233.066299 81.0 254.984802 13.0 280.021698 44.0 282.978912 20.0 302.986298 13.0 321.118896 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349981 PEPMASS=590.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 249.0851 Da; putative annotation: N/A; putative formula: C9H15NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349981 SCANS=28442 54.876202 39.0 59.0135 49.0 61.793301 36.0 69.266602 42.0 71.013702 68.0 71.184097 40.0 84.585701 40.0 89.0243 138.0 101.024498 55.0 113.0243 675.0 119.034798 136.0 143.034805 63.0 161.045395 999.0 166.500305 45.0 179.056 488.0 183.364304 45.0 185.045593 78.0 221.066696 220.0 315.354614 42.0 341.109192 158.0 363.292999 49.0 383.119202 719.0 425.129913 431.0 443.142395 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349982 PEPMASS=483.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 174.9911 Da; putative annotation: N/A; putative formula: CHN7O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349982 SCANS=28443 50.935799 22.0 59.700699 22.0 71.466103 22.0 74.548302 24.0 87.008598 909.0 97.988098 26.0 98.060898 26.0 100.567299 25.0 119.034698 84.0 120.067299 26.0 140.993805 24.0 141.682297 30.0 146.046097 53.0 152.002197 999.0 170.045593 327.0 170.496094 33.0 261.999512 177.0 308.099487 117.0 470.025085 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349983 PEPMASS=389.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Sulfophthalic acid (delta mass: 144.1845 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep2_5uL:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349983 SCANS=28444 57.0331 75.0 59.012402 132.0 72.991699 43.0 73.028 82.0 78.917503 74.0 78.957703 65.0 79.955803 92.0 80.915398 47.0 80.963699 266.0 83.048798 59.0 87.007103 74.0 96.958603 185.0 121.064201 44.0 137.059296 44.0 137.095306 42.0 216.078598 57.0 216.988693 41.0 227.1436 42.0 241.159302 49.0 244.983704 108.0 257.156586 108.0 257.189697 130.0 264.990387 86.0 269.117615 61.0 269.15451 84.0 283.136108 47.0 283.170288 108.0 301.144714 153.0 301.180786 285.0 301.21701 89.0 302.183594 51.0 304.982391 53.0 309.140106 44.0 309.174713 115.0 313.109589 50.0 313.144501 55.0 317.175293 52.0 327.159393 87.0 327.196503 66.0 328.985596 67.0 345.133087 128.0 345.1698 495.0 345.206909 248.0 346.174103 77.0 371.147003 45.0 388.183197 63.0 389.010986 59.0 389.121002 154.0 389.15979 999.0 389.198303 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349984 PEPMASS=395.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 230.131 Da; putative annotation: N/A; putative formula: C15H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349984 SCANS=28445 54.208099 55.0 57.033501 132.0 59.012901 234.0 72.991997 119.0 73.028297 256.0 75.007797 999.0 76.117401 62.0 83.048798 71.0 83.2677 55.0 85.028603 128.0 87.0075 123.0 97.028603 62.0 99.0438 81.0 113.060097 106.0 121.063698 69.0 125.0597 91.0 129.053696 65.0 137.060501 104.0 141.934097 65.0 149.059402 78.0 163.0755 65.0 193.086395 56.0 200.987305 188.0 203.107803 67.0 205.086594 83.0 213.130005 104.0 215.107407 137.0 223.113907 174.0 223.1362 118.0 231.137405 83.0 243.1035 89.0 243.138702 94.0 245.117004 93.0 247.133301 90.0 256.585205 62.0 257.1185 108.0 257.150391 74.0 275.127991 132.0 275.162201 76.0 280.384399 60.0 287.129913 115.0 291.122009 78.0 294.662415 72.0 301.144501 95.0 319.117188 87.0 363.144714 87.0 377.054199 83.0 377.161987 85.0 395.07489 142.0 395.177399 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349985 PEPMASS=1179.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 838.2596 Da; putative annotation: N/A; putative formula: C45H46N2O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200507_neg_1:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349985 SCANS=28446 81.032799 27.0 83.012299 117.0 85.028099 45.0 87.007599 40.0 87.559601 25.0 88.839302 27.0 89.023003 108.0 90.215302 25.0 94.281097 27.0 95.0121 34.0 96.958603 236.0 97.027802 183.0 101.022903 738.0 113.022697 265.0 115.038399 31.0 119.033302 65.0 125.022797 83.0 129.541901 26.0 142.171799 28.0 143.0336 115.0 161.044296 999.0 179.055298 117.0 203.055099 79.0 215.056595 43.0 221.065796 203.0 245.065903 36.0 263.076691 55.0 323.098511 75.0 357.501587 30.0 365.109894 81.0 383.121613 58.0 422.073608 37.0 585.047485 34.0 650.942871 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349986 PEPMASS=436.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Fructosyl isoleucine (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349986 SCANS=28447 101.021103 41.0 101.022102 73.0 101.023003 101.0 101.024002 84.0 101.024902 50.0 101.025902 19.0 130.078094 20.0 130.079498 23.0 130.080902 63.0 130.082306 224.0 130.083694 538.0 130.085098 879.0 130.086594 999.0 130.087997 699.0 130.089401 375.0 130.090805 113.0 130.092194 32.0 130.093597 19.0 172.094406 25.0 172.096497 36.0 172.098602 31.0 172.1008 19.0 202.097504 30.0 202.100296 109.0 202.102997 271.0 202.105698 446.0 202.108398 517.0 202.111206 367.0 202.113907 199.0 202.116592 60.0 202.119293 18.0 214.104904 19.0 214.107895 27.0 214.110794 22.0 232.113495 14.0 232.116898 22.0 232.120193 22.0 232.123596 14.0 244.111099 15.0 244.1147 26.0 244.118393 33.0 244.121994 25.0 244.125595 14.0 274.129395 15.0 292.13031 33.0 292.13501 61.0 292.139801 86.0 292.144501 74.0 292.1492 44.0 292.153992 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349987 PEPMASS=732.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 204.1856 Da; putative annotation: N/A; putative formula: C15H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8275:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349987 SCANS=28448 103.389 41.0 128.035797 46.0 132.920395 30.0 138.053101 28.0 140.010498 43.0 177.001099 130.0 177.055893 26.0 178.013504 102.0 191.022995 39.0 192.028305 390.0 204.025604 25.0 205.035797 112.0 206.043304 146.0 218.049606 34.0 219.055405 159.0 220.062698 999.0 221.066406 69.0 234.0784 80.0 235.082794 86.0 239.077499 66.0 247.000397 39.0 252.057495 27.0 259.130615 29.0 261.065887 27.0 267.073914 57.0 268.987915 25.0 278.065704 343.0 279.075012 787.0 289.017914 31.0 311.065308 162.0 322.057312 35.0 326.887787 26.0 361.980896 39.0 363.9888 36.0 395.007385 47.0 403.016388 25.0 414.226593 33.0 424.239288 28.0 463.982391 45.0 470.002014 24.0 476.984497 67.0 483.276611 58.0 508.980011 24.0 516.987427 25.0 527.250671 147.0 528.259521 62.0 602.424683 27.0 606.978027 33.0 639.980225 28.0 671.026672 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349988 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 26.0509 Da; putative annotation: N/A; putative formula: C3H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349988 SCANS=28449 71.0485 324.0 80.025101 17.0 81.0326 18.0 83.0485 99.0 95.0485 15.0 97.064102 23.0 123.080002 97.0 125.022903 52.0 125.095703 999.0 151.002197 11.0 169.013107 31.0 169.085693 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349989 PEPMASS=930.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE 38:3 (delta mass: 162.0556 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349989 SCANS=28450 56.676899 13.0 60.9916 14.0 78.958603 54.0 122.001503 17.0 135.078506 12.0 136.545105 13.0 140.011703 38.0 152.995605 60.0 178.284698 55.0 182.682098 13.0 196.038895 23.0 264.009705 14.0 278.267395 14.0 283.229401 23.0 283.264496 556.0 305.249115 999.0 306.073608 15.0 306.251312 25.0 342.686096 16.0 419.258698 23.0 457.327606 13.0 480.310608 39.0 630.718994 14.0 768.559082 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349990 PEPMASS=660.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 509.3727 Da; putative annotation: N/A; putative formula: C30H55NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_E8:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349990 SCANS=28451 54.6189 181.0 55.320801 171.0 59.0131 846.0 65.128197 183.0 71.013298 432.0 74.051697 223.0 82.871498 245.0 89.024002 999.0 101.0242 427.0 101.230301 237.0 151.059494 198.0 178.853699 225.0 225.9785 210.0 312.466309 273.0 391.393188 223.0 651.317993 258.0 660.434814 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349991 PEPMASS=327.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 114.0867 Da; putative annotation: N/A; putative formula: C7H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:4301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349991 SCANS=28452 116.073303 457.0 160.837097 571.0 162.8405 811.0 169.132706 999.0 170.139099 898.0 209.128098 153.0 213.123596 116.0 214.125793 814.0 283.218506 89.0 327.206085 623.0 327.218689 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349992 PEPMASS=448.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.2825 Da; putative annotation: N/A; putative formula: C20H35NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349992 SCANS=28453 55.018101 15.0 57.033699 50.0 59.0131 100.0 67.018204 24.0 68.994797 31.0 71.013199 172.0 72.0448 28.0 72.9925 94.0 74.024101 999.0 75.008102 18.0 75.027496 20.0 85.028999 245.0 87.008301 53.0 89.024101 15.0 95.013496 65.0 96.959801 14.0 112.985802 21.0 113.024498 307.0 115.003799 19.0 133.014404 20.0 175.024704 140.0 205.123398 17.0 381.156189 67.0 402.301514 18.0 448.307312 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349993 PEPMASS=178.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 27.9377 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98RZM_GW-9591-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run655:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349993 SCANS=28454 59.013802 226.0 60.644501 41.0 64.213203 50.0 71.013802 139.0 89.024696 62.0 90.9981 282.0 92.026703 179.0 94.993202 108.0 108.021797 199.0 108.025398 46.0 116.974403 45.0 120.021797 73.0 121.0298 122.0 122.959297 75.0 134.988007 999.0 136.016998 68.0 147.900406 56.0 147.907898 106.0 147.915405 141.0 147.923706 123.0 147.931503 78.0 147.938904 78.0 147.947296 69.0 150.954407 69.0 151.040298 58.0 173.503693 58.0 178.231796 42.0 178.977798 236.0 179.035095 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349994 PEPMASS=799.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 620.1953 Da; putative annotation: N/A; putative formula: C26H36O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349994 SCANS=28455 57.440701 52.0 59.012199 82.0 71.012299 237.0 73.028 70.0 74.349297 55.0 75.773201 65.0 85.028099 116.0 85.545601 50.0 87.113701 55.0 89.023102 461.0 91.799202 84.0 101.022903 228.0 113.022903 323.0 119.033501 174.0 125.022903 222.0 131.033997 68.0 135.043594 125.0 143.033798 91.0 146.984299 76.0 149.024307 78.0 151.038895 999.0 161.023407 94.0 161.043594 122.0 179.054703 144.0 221.066193 186.0 253.071396 793.0 355.102905 215.0 383.120514 68.0 588.652283 66.0 670.080688 81.0 670.212097 65.0 736.888306 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349995 PEPMASS=443.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 264.0191 Da; putative annotation: N/A; putative formula: C12H9O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_5_HILICneg:scan:13950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349995 SCANS=28456 48.812901 130.0 54.795101 132.0 59.014198 474.0 71.014198 331.0 81.110703 129.0 89.024498 647.0 93.198402 131.0 101.024399 379.0 116.425301 163.0 119.036499 184.0 161.048401 149.0 221.0672 240.0 242.003906 137.0 246.085999 141.0 250.963806 135.0 260.065399 168.0 383.121307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349996 PEPMASS=551.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 371.9845 Da; putative annotation: N/A; putative formula: C10H16O7P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:9581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349996 SCANS=28457 54.0877 32.0 54.418499 37.0 59.013 369.0 64.057503 41.0 64.307999 37.0 67.437798 38.0 67.702103 41.0 67.767403 37.0 71.013 231.0 72.7397 36.0 79.327904 39.0 83.049599 161.0 85.0289 148.0 88.987503 61.0 89.024002 259.0 90.3554 52.0 91.9133 42.0 94.649597 46.0 99.0084 63.0 101.024101 81.0 103.003304 44.0 110.099503 40.0 110.829498 45.0 112.985397 999.0 113.0243 447.0 119.034798 146.0 125.0242 105.0 131.034897 45.0 132.416702 46.0 137.0746 45.0 151.003693 90.0 165.3246 47.0 169.014206 258.0 176.816498 40.0 179.055801 93.0 189.055801 72.0 189.091904 184.0 200.048203 58.0 215.071396 147.0 264.994293 51.0 284.032593 164.0 285.0401 321.0 300.998993 93.0 307.022491 102.0 325.144196 113.0 335.178314 49.0 337.108307 48.0 382.183105 50.0 438.615692 49.0 483.05249 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349997 PEPMASS=477.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 314.1005 Da; putative annotation: N/A; putative formula: C17H19N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B5p:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349997 SCANS=28458 53.019299 52.0 59.012402 259.0 71.012299 144.0 73.028 67.0 85.028198 51.0 87.007301 10.0 89.022903 112.0 97.027901 25.0 101.023003 171.0 103.038597 139.0 119.033798 65.0 125.023201 144.0 127.038696 12.0 139.002304 112.0 143.033798 12.0 145.049393 25.0 154.013306 11.0 154.026093 473.0 155.029694 11.0 163.060196 109.0 167.033798 24.0 169.049606 342.0 247.082596 45.0 269.103394 22.0 307.103485 97.0 327.051208 13.0 345.061615 82.0 477.104401 113.0 477.162415 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349998 PEPMASS=1164.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 375.5193 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:SA-2:scan:3700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349998 SCANS=28459 171.006302 59.0 185.291 57.0 195.598297 61.0 225.186005 72.0 229.8284 66.0 249.992493 53.0 253.216599 64.0 262.183899 58.0 281.249115 495.0 283.263885 387.0 317.280304 59.0 337.31189 271.0 339.156586 62.0 346.054504 58.0 391.613586 61.0 407.219788 76.0 417.23999 195.0 419.255493 594.0 419.341003 66.0 435.251587 140.0 437.266815 242.0 518.419373 71.0 568.385498 62.0 578.356384 61.0 696.857422 91.0 696.892029 96.0 701.51178 999.0 717.266479 65.0 788.545105 158.0 791.931702 65.0 1094.19043 67.0 1163.747681 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017349999 PEPMASS=500.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 271.0638 Da; putative annotation: N/A; putative formula: C11H9N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017349999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017349999 SCANS=28460 72.907997 15.0 78.957497 999.0 80.783401 18.0 88.177399 15.0 96.967903 326.0 96.974503 25.0 129.554901 15.0 134.045395 239.0 135.029694 22.0 138.978699 41.0 150.978104 33.0 166.213394 20.0 167.019394 64.0 185.3293 17.0 192.988998 39.0 210.233597 18.0 210.998703 112.0 220.253998 47.0 289.389008 18.0 346.053802 964.0 347.056702 163.0 368.035187 143.0 369.019012 98.0 500.074493 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350000 PEPMASS=771.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 590.3476 Da; putative annotation: N/A; putative formula: C35H50N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350000 SCANS=28461 56.384998 80.0 59.012901 499.0 60.115002 66.0 71.012901 287.0 72.644997 64.0 73.028603 127.0 83.752998 70.0 85.028702 112.0 87.007896 89.0 89.023499 249.0 101.023499 753.0 103.0392 140.0 110.111801 59.0 113.023499 225.0 115.0756 999.0 119.0345 98.0 120.103401 71.0 139.3965 62.0 143.034302 185.0 161.044998 154.0 163.060593 155.0 167.635406 68.0 218.048004 128.0 238.092194 75.0 247.082108 114.0 268.319702 61.0 303.509888 96.0 351.128204 62.0 381.616486 71.0 481.281494 268.0 608.99823 69.0 609.327087 92.0 627.340027 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350001 PEPMASS=781.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 620.4135 Da; putative annotation: N/A; putative formula: C32H60O11)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350001 SCANS=28462 71.012299 474.0 73.028099 177.0 75.901398 39.0 83.012299 239.0 85.028 401.0 85.999603 58.0 87.469398 56.0 89.023003 207.0 95.012398 67.0 97.028 90.0 97.0644 126.0 98.067802 47.0 99.007202 100.0 101.022903 594.0 111.007401 169.0 112.015099 49.0 113.023003 356.0 119.033997 48.0 123.042999 46.0 124.013901 41.0 125.023499 74.0 128.229706 51.0 161.044403 75.0 328.538696 48.0 345.808197 47.0 355.321808 66.0 483.542603 44.0 493.324585 53.0 601.397705 129.0 679.424927 85.0 775.638489 50.0 781.331787 57.0 781.458923 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350002 PEPMASS=395.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.1824 Da; putative annotation: N/A; putative formula: C15H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_28:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350002 SCANS=28463 57.033298 45.0 59.012501 75.0 68.9944 23.0 69.782402 17.0 71.012802 176.0 72.991898 85.0 75.007599 563.0 75.3806 18.0 79.956001 22.0 83.012199 20.0 85.028397 468.0 87.007401 95.0 89.022903 37.0 89.088699 19.0 95.012398 51.0 95.203903 17.0 99.007401 62.0 112.984299 80.0 113.023201 447.0 115.002701 33.0 116.0103 36.0 117.018097 37.0 120.711998 17.0 124.006302 24.0 129.018204 42.0 130.085693 19.0 130.997101 28.0 157.013 34.0 175.022797 64.0 187.016205 20.0 188.070007 58.0 198.997894 28.0 206.984802 23.0 219.174606 95.0 226.991501 33.0 232.061203 124.0 233.063995 62.0 246.998703 30.0 277.179993 24.0 290.112091 21.0 306.979187 22.0 314.986298 32.0 334.985596 22.0 354.994385 22.0 374.991486 31.0 377.194489 31.0 394.169586 20.0 394.226196 392.0 394.98819 55.0 395.206207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350003 PEPMASS=517.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 342.1913 Da; putative annotation: N/A; putative formula: C16H30N4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350003 SCANS=28464 57.034302 71.0 59.013699 467.0 69.863899 39.0 71.014 425.0 72.045601 224.0 72.993202 163.0 75.008904 177.0 85.0299 509.0 85.041 76.0 87.009201 178.0 95.014297 66.0 98.036697 107.0 99.009399 165.0 103.004402 59.0 113.025497 564.0 127.052299 168.0 137.830002 47.0 140.047501 76.0 143.108704 999.0 144.111893 61.0 161.843201 44.0 171.982407 39.0 175.026398 103.0 197.068604 201.0 319.140503 60.0 385.017395 48.0 428.226288 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350004 PEPMASS=412.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 199.1948 Da; putative annotation: N/A; putative formula: C12H25NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_52_EMR_04_24_DK_Hilic_neg-EMR_04_24_DK:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350004 SCANS=28465 41.998798 999.0 89.023697 13.0 102.055199 881.0 141.071899 64.0 166.063004 35.0 170.048706 35.0 184.068893 83.0 198.182907 76.0 283.270203 68.0 297.291992 35.0 368.328613 39.0 369.309296 169.0 412.179688 687.0 412.315704 399.0 412.343414 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350005 PEPMASS=356.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzamide, N-1H-pyrrolo[2,3-c]pyridin-5-yl- (delta mass: 120.0289 Da; putative annotation: N/A; putative formula: CH4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_500:scan:7568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350005 SCANS=28466 65.9981 88.0 74.412003 14.0 75.735802 13.0 78.036201 12.0 109.029503 18.0 113.773003 12.0 119.013702 66.0 120.045799 20.0 130.0298 700.0 131.037598 101.0 132.587906 15.0 138.266098 14.0 148.040405 27.0 158.024704 999.0 159.032593 145.0 160.040497 79.0 186.020096 26.0 199.229095 14.0 231.090607 73.0 232.073502 38.0 248.4655 13.0 259.084686 238.0 260.091003 20.0 353.289307 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350006 PEPMASS=279.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:3897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350006 SCANS=28467 71.794601 31.0 93.033401 42.0 95.049202 30.0 96.959198 132.0 97.028397 31.0 103.459198 26.0 108.019997 24.0 109.028198 57.0 121.028198 81.0 123.0438 37.0 135.043701 38.0 137.0233 163.0 138.031006 85.0 139.038803 89.0 149.023804 53.0 150.030899 42.0 151.038803 57.0 152.010101 80.0 163.0401 31.0 166.026199 114.0 167.033295 158.0 171.080795 27.0 179.033905 71.0 180.042007 367.0 189.091095 41.0 191.070496 34.0 199.076004 82.0 205.085907 62.0 207.100494 64.0 217.086594 122.0 217.122192 29.0 217.159897 27.0 235.097504 505.0 251.091904 44.0 279.088013 999.0 279.123688 181.0 279.159485 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350007 PEPMASS=228.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 78.1045 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:21:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350007 SCANS=28468 67.671204 85.0 74.020302 108.0 99.308701 101.0 130.086594 113.0 150.009903 114.0 156.139206 143.0 184.133606 999.0 228.013 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350008 PEPMASS=376.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 134.0471 Da; putative annotation: N/A; putative formula: C7H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350008 SCANS=28469 59.014 16.0 212.084106 68.0 213.086899 138.0 241.073395 100.0 242.076996 84.0 255.089706 301.0 256.092712 999.0 376.136414 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350009 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 252.1721 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350009 SCANS=28470 55.0172 104.0 55.574402 46.0 57.032902 95.0 59.012199 463.0 67.735901 47.0 71.012199 999.0 71.637001 43.0 73.027802 397.0 75.649101 45.0 83.0121 108.0 85.027702 670.0 95.012199 61.0 95.219101 47.0 96.159203 48.0 99.007004 109.0 101.022697 717.0 113.022797 229.0 161.044205 118.0 176.040894 58.0 180.024597 54.0 185.678299 51.0 265.560303 54.0 280.009613 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350010 PEPMASS=234.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350010 SCANS=28471 51.329601 15.0 55.017601 36.0 63.5294 13.0 70.028603 240.0 70.557701 32.0 70.5616 28.0 72.044197 28.0 80.8069 16.0 82.028801 71.0 93.033501 19.0 99.002502 19.0 99.007599 999.0 99.017197 19.0 107.049202 22.0 117.033501 17.0 119.048698 23.0 119.884804 14.0 121.028099 47.0 123.0438 44.0 131.036301 31.0 132.044403 18.0 133.028397 67.0 133.052002 609.0 134.049194 23.0 134.059799 983.0 134.070404 18.0 148.038605 21.0 160.038696 22.0 162.0271 17.0 163.074997 128.0 190.086502 546.0 190.103897 30.0 196.401703 14.0 216.065399 105.0 224.804703 17.0 234.076797 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350011 PEPMASS=357.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 180.0141 Da; putative annotation: N/A; putative formula: C3H8N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:6848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350011 SCANS=28472 55.0187 17.0 57.0345 33.0 58.0061 14.0 59.013901 179.0 64.263 13.0 71.014 181.0 72.992897 38.0 75.008904 510.0 77.573502 13.0 78.959 47.0 83.013397 26.0 85.029503 57.0 87.009102 63.0 89.024696 86.0 97.029503 23.0 99.008797 26.0 101.024696 92.0 103.145401 13.0 104.414597 14.0 111.008698 20.0 113.0242 42.0 119.035301 62.0 129.019699 94.0 138.332199 12.0 141.019394 47.0 143.0354 13.0 148.528 12.0 158.189804 13.0 159.029907 65.0 161.045502 18.0 177.034698 29.0 178.1297 12.0 179.0504 17.0 194.047302 12.0 213.050003 20.0 213.074295 38.0 221.048004 17.0 304.8349 44.0 321.037994 38.0 338.8013 16.0 357.054291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350012 PEPMASS=524.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 363.298 Da; putative annotation: N/A; putative formula: C20H37N5O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350012 SCANS=28473 53.023201 95.0 55.017502 89.0 56.2841 96.0 59.0126 602.0 61.987099 132.0 65.386398 103.0 71.012398 919.0 73.028 297.0 74.3517 93.0 83.012299 190.0 85.028198 495.0 87.164597 105.0 89.022797 128.0 91.798302 312.0 97.1269 95.0 101.023102 999.0 102.152 111.0 102.301003 153.0 113.023102 478.0 125.407501 103.0 161.044006 178.0 174.9552 229.0 189.386993 119.0 307.551697 108.0 395.033112 111.0 408.499603 139.0 493.333588 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350013 PEPMASS=200.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 51.0107 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350013 SCANS=28474 50.003201 16.0 52.019001 12.0 55.018501 26.0 59.0135 17.0 65.998497 15.0 66.034798 202.0 68.014099 125.0 70.029602 12.0 71.013702 34.0 81.022003 39.0 82.023903 12.0 82.029701 437.0 82.033699 11.0 83.013802 17.0 94.029602 80.0 96.045197 14.0 99.925797 106.0 110.006699 13.0 110.024597 999.0 115.920502 25.0 122.024498 134.0 124.040199 14.0 140.035095 91.0 152.034897 27.0 199.977905 41.0 200.056595 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350014 PEPMASS=1151.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 810.2656 Da; putative annotation: N/A; putative formula: C37H38N12O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350014 SCANS=28475 85.028503 169.0 87.007698 21.0 89.0233 142.0 95.012901 116.0 101.023399 48.0 113.023399 999.0 119.033897 42.0 125.023598 16.0 131.033997 23.0 143.033997 75.0 161.0448 568.0 161.067307 11.0 179.055603 182.0 221.555695 19.0 341.109589 93.0 503.164795 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350015 PEPMASS=1475.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 810.2676 Da; putative annotation: N/A; putative formula: C48H42O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350015 SCANS=28476 113.023399 999.0 119.033997 30.0 125.023399 11.0 131.034302 15.0 143.034195 79.0 161.0448 596.0 179.055496 239.0 303.152191 22.0 341.109314 260.0 503.162109 147.0 665.21582 83.0 827.270325 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350016 PEPMASS=217.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350016 SCANS=28477 55.018299 68.0 59.012402 203.0 59.012798 367.0 59.013302 499.0 59.013699 401.0 59.014099 231.0 59.014599 74.0 71.011703 93.0 71.012199 361.0 71.012802 691.0 71.013397 999.0 71.013901 877.0 71.014503 531.0 71.015099 214.0 72.991898 117.0 72.9925 201.0 72.993103 225.0 72.993698 152.0 75.008797 70.0 89.023102 190.0 89.023903 323.0 89.024696 383.0 89.025497 274.0 89.026299 149.0 101.021599 139.0 101.022499 414.0 101.023499 706.0 101.024498 876.0 101.025398 652.0 101.026398 367.0 101.027397 121.0 114.935997 69.0 116.9319 144.0 116.933098 256.0 116.934303 337.0 116.935501 263.0 116.936699 151.0 119.034401 77.0 119.035599 71.0 137.035202 68.0 137.036697 76.0 149.042404 76.0 149.044205 120.0 149.045898 135.0 149.047607 108.0 179.053894 83.0 179.056198 115.0 179.058395 109.0 179.060699 70.0 217.029999 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350017 PEPMASS=851.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 690.3574 Da; putative annotation: N/A; putative formula: C32H54N2O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350017 SCANS=28478 60.187 95.0 64.191498 104.0 65.352303 105.0 67.696701 102.0 71.012802 354.0 73.028297 178.0 83.012802 102.0 83.363602 106.0 85.028397 134.0 89.023399 493.0 93.607697 90.0 101.023201 999.0 108.289101 92.0 113.0233 238.0 119.033699 295.0 125.875702 98.0 143.033707 115.0 154.488297 119.0 156.807098 108.0 161.044693 146.0 162.770905 111.0 167.632294 99.0 215.672806 394.0 303.498596 268.0 339.923492 100.0 340.591187 114.0 352.168304 120.0 491.800507 121.0 774.943298 101.0 798.988281 116.0 807.399109 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350018 PEPMASS=597.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 406.1278 Da; putative annotation: N/A; putative formula: C21H18N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Nov_m1:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350018 SCANS=28479 55.014 26.0 57.029499 167.0 59.008598 20.0 61.983002 70.0 69.940201 18.0 71.0084 48.0 74.0196 20.0 78.954697 43.0 79.953102 49.0 80.961304 42.0 83.009903 46.0 84.018303 15.0 85.026199 999.0 86.029503 39.0 87.005997 20.0 88.037598 27.0 96.007599 29.0 98.023697 10.0 111.007797 125.0 113.034599 31.0 113.071098 22.0 114.055099 23.0 116.070602 33.0 121.028603 87.0 124.007004 28.0 127.050201 26.0 128.034393 58.0 129.018402 291.0 129.102402 19.0 130.086502 89.0 147.029297 70.0 149.023499 20.0 151.038895 39.0 153.054993 69.0 166.062698 17.0 173.008499 102.0 180.1017 14.0 191.019104 77.0 197.044998 180.0 198.047806 17.0 225.076706 96.0 265.071899 40.0 293.103394 41.0 327.071686 49.0 354.2052 15.0 355.103302 21.0 371.061707 37.0 417.107391 15.0 555.316284 40.0 597.350586 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350019 PEPMASS=1002.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 823.5747 Da; putative annotation: N/A; putative formula: C53H77NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:14556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350019 SCANS=28480 71.012299 91.0 73.027802 14.0 78.957603 27.0 83.012604 12.0 85.027901 17.0 87.007103 26.0 89.022797 126.0 97.027702 20.0 101.022903 117.0 113.022697 111.0 119.033096 38.0 125.022697 14.0 141.015106 999.0 141.846405 11.0 143.032593 65.0 150.998901 11.0 152.994003 13.0 153.014893 29.0 155.030701 14.0 161.043793 63.0 165.015503 14.0 179.054092 72.0 183.002502 12.0 183.025299 11.0 195.025696 34.0 207.025696 15.0 221.065308 80.0 225.037094 15.0 229.580505 11.0 243.047104 516.0 255.233795 21.0 265.006195 16.0 280.2612 23.0 283.260193 13.0 285.056396 23.0 305.021698 14.0 347.006805 16.0 511.017212 11.0 536.5 15.0 698.550903 15.0 860.603882 110.0 861.602173 12.0 882.588501 157.0 883.095581 12.0 883.580322 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350020 PEPMASS=267.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lusianthridin (delta mass: 26.0262 Da; putative annotation: N/A; putative formula: CH2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:3973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350020 SCANS=28481 78.957703 102.0 96.959099 11.0 149.070694 48.0 158.923798 31.0 204.911896 12.0 209.070801 35.0 223.086395 73.0 223.205704 10.0 224.094193 80.0 224.106903 40.0 238.890594 24.0 239.080505 17.0 239.117706 27.0 248.868896 19.0 248.931198 13.0 251.081497 37.0 252.089203 860.0 253.092804 86.0 266.149994 15.0 266.942108 10.0 267.112701 999.0 267.19519 24.0 267.231689 196.0 267.267792 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350021 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillin (delta mass: 27.9937 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350021 SCANS=28482 71.012199 10.0 91.017303 26.0 92.025002 60.0 95.012199 120.0 108.019997 634.0 114.934502 11.0 119.012299 26.0 120.020103 24.0 121.028 43.0 123.007202 12.0 135.0802 22.0 136.015106 263.0 151.038696 136.0 178.8797 13.0 179.033905 999.0 179.067596 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350022 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYURIDINE (delta mass: 15.9948 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080950:Volunteer1_blood_24h_NEG:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350022 SCANS=28483 82.0298 48.0 82.030403 56.0 82.030899 46.0 110.0224 55.0 110.0233 194.0 110.024101 371.0 110.025002 474.0 110.025902 426.0 110.026703 265.0 110.027603 102.0 111.018402 119.0 111.019302 230.0 111.020103 294.0 111.021004 264.0 111.021896 165.0 111.022797 65.0 140.032898 86.0 140.034103 151.0 140.0354 182.0 140.036697 154.0 140.037903 87.0 152.031601 53.0 152.033096 124.0 152.0345 184.0 152.035904 191.0 152.037292 137.0 152.038696 64.0 153.028397 42.0 153.029907 59.0 153.031296 58.0 153.0327 38.0 165.064301 40.0 165.065903 62.0 165.067505 66.0 165.069107 49.0 200.048599 57.0 200.050705 292.0 200.052795 669.0 200.054993 980.0 200.057098 999.0 200.059296 712.0 200.061401 328.0 200.063507 71.0 209.050995 50.0 209.053299 104.0 209.055603 141.0 209.0578 132.0 209.060104 84.0 243.060196 33.0 243.063095 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350023 PEPMASS=653.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 504.3355 Da; putative annotation: N/A; putative formula: C32H44N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_lab22_A_NEG_MSMS_rep1:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350023 SCANS=28484 50.862 59.0 51.777599 68.0 53.0741 60.0 57.446899 60.0 59.014198 773.0 68.427696 71.0 71.014297 104.0 85.939697 92.0 87.009399 103.0 89.0252 332.0 91.453499 79.0 92.374496 999.0 101.025002 298.0 113.025101 137.0 140.371002 77.0 144.674301 84.0 149.0439 85.0 154.306793 71.0 154.669296 84.0 207.057495 90.0 255.234695 701.0 256.562988 84.0 283.087006 80.0 301.724915 75.0 417.708496 92.0 523.05603 99.0 543.984985 102.0 604.026978 90.0 638.021973 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350024 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 144.0424 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096935_n:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350024 SCANS=28485 52.445 85.0 59.012402 809.0 59.0149 133.0 60.912201 80.0 61.062801 99.0 63.224499 85.0 64.424103 110.0 64.431999 103.0 66.735298 87.0 71.012299 721.0 85.027802 190.0 89.022903 999.0 90.939697 95.0 94.048698 106.0 97.028099 209.0 99.007202 203.0 109.163002 101.0 113.023499 109.0 115.0392 126.0 125.023201 351.0 136.031403 98.0 143.033096 116.0 143.429596 108.0 149.390305 114.0 225.074905 120.0 233.067307 149.0 249.078003 115.0 251.024704 109.0 263.014587 106.0 267.252899 101.0 293.069214 136.0 293.102814 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350025 PEPMASS=687.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 508.3039 Da; putative annotation: N/A; putative formula: C31H45N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350025 SCANS=28486 54.324699 31.0 59.012402 121.0 59.681801 36.0 61.987099 999.0 71.012604 188.0 74.451797 45.0 79.5588 34.0 87.007698 48.0 88.337799 41.0 89.023102 151.0 91.5326 41.0 101.023399 200.0 101.287102 39.0 105.098099 38.0 113.023399 100.0 119.033997 131.0 131.541199 47.0 143.033295 51.0 161.0448 117.0 166.602203 43.0 179.055695 88.0 182.382904 40.0 293.125214 207.0 309.118103 62.0 479.303406 115.0 509.472412 36.0 593.332214 65.0 596.937988 39.0 635.141785 40.0 641.356384 616.0 687.362305 390.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350026 PEPMASS=591.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 88.0098 Da; putative annotation: N/A; putative formula: C2H4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:8479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350026 SCANS=28487 53.108101 105.0 56.265598 93.0 59.013199 683.0 61.987499 106.0 62.414398 118.0 65.394096 106.0 65.888298 101.0 71.013199 524.0 73.8004 98.0 87.0084 129.0 89.0242 790.0 99.556503 120.0 101.0243 224.0 105.640198 130.0 108.811501 122.0 112.777496 117.0 112.985497 356.0 113.024498 271.0 119.035004 201.0 121.029404 320.0 125.0243 356.0 161.133408 353.0 167.970001 144.0 169.014206 999.0 183.544296 145.0 187.112793 581.0 188.144196 122.0 205.087204 205.0 205.123199 327.0 231.102798 125.0 243.066498 269.0 249.113495 447.0 300.999786 298.0 327.123993 165.0 433.065186 112.0 441.119293 201.0 547.307983 143.0 560.791687 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350027 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350027 SCANS=28488 59.012001 167.0 71.012001 460.0 75.011902 147.0 83.013397 206.0 85.029404 805.0 87.010002 219.0 88.038902 136.0 89.024498 999.0 93.034302 262.0 95.013298 186.0 99.0103 142.0 101.0187 176.0 101.025398 564.0 102.999496 298.0 103.006897 388.0 107.049599 186.0 108.022697 292.0 109.029099 672.0 111.006599 340.0 111.013298 214.0 113.0243 596.0 115.003899 141.0 119.034302 239.0 119.041298 163.0 122.0271 169.0 123.007599 263.0 123.041702 237.0 123.048897 201.0 124.040298 149.0 125.019302 139.0 125.027397 239.0 135.044296 390.0 137.026093 410.0 141.0233 170.0 149.035095 171.0 153.019302 401.0 153.054306 136.0 161.0224 681.0 163.034607 136.0 163.043793 138.0 173.044601 249.0 179.041595 170.0 191.018906 303.0 191.053802 834.0 191.0616 262.0 193.033905 200.0 195.051605 173.0 300.994507 237.0 301.010193 139.0 341.114685 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350028 PEPMASS=520.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-phosphosulfate (delta mass: 94.04 Da; putative annotation: N/A; putative formula: C2H2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_E:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350028 SCANS=28489 79.956802 26.0 93.034103 103.0 172.991302 999.0 173.995102 15.0 244.920898 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350029 PEPMASS=194.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 57.0317 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:1909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350029 SCANS=28490 80.012703 65.0 81.044296 414.0 82.028198 208.0 83.023499 65.0 91.028702 999.0 94.028503 83.0 95.023598 64.0 96.0075 207.0 97.039101 103.0 98.023201 132.0 107.023201 115.0 109.039398 346.0 110.023102 117.0 121.039299 191.0 122.034798 94.0 123.0187 88.0 123.043602 216.0 123.054802 848.0 124.049698 90.0 125.034203 160.0 130.048996 95.0 135.019104 86.0 137.033905 91.0 149.034302 113.0 150.054504 87.0 151.002396 67.0 153.0289 74.0 167.0457 106.0 194.081207 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350030 PEPMASS=843.658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.6021 Da; putative annotation: N/A; putative formula: C43H76N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350030 SCANS=28491 59.012699 70.0 71.012802 78.0 73.028397 26.0 83.012901 12.0 85.028603 22.0 87.008003 10.0 89.023499 90.0 95.0131 10.0 101.023697 181.0 113.023804 89.0 119.034401 30.0 143.034805 28.0 161.045502 136.0 179.056107 16.0 255.233398 21.0 309.278595 17.0 311.294891 33.0 337.310913 999.0 365.343811 13.0 477.343292 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350031 PEPMASS=313.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 111.0934 Da; putative annotation: N/A; putative formula: C4H9N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run581:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350031 SCANS=28492 202.078796 182.0 283.17041 999.0 285.185791 449.0 286.189301 81.0 287.192505 779.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350032 PEPMASS=457.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 116.0088 Da; putative annotation: N/A; putative formula: C8H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350032 SCANS=28493 59.014702 137.0 71.016403 150.0 89.025597 168.0 101.024498 179.0 112.941902 142.0 113.026199 355.0 124.037697 223.0 128.036606 151.0 133.013504 51.0 161.046906 254.0 179.055893 476.0 213.090302 195.0 221.065094 595.0 235.045502 68.0 301.980713 116.0 337.077911 123.0 457.047607 285.0 457.070099 190.0 457.120605 999.0 457.148712 333.0 457.192108 428.0 457.221588 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350033 PEPMASS=563.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ357852 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 384.1783 Da; putative annotation: N/A; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096994_n:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350033 SCANS=28494 59.012299 446.0 71.012398 70.0 75.056297 50.0 83.0485 86.0 85.027901 59.0 89.022797 76.0 89.758202 44.0 93.033203 112.0 101.022903 119.0 113.022903 62.0 121.027603 65.0 135.0439 49.0 137.023193 999.0 150.215897 55.0 151.038193 54.0 159.101807 106.0 167.033798 131.0 168.041702 69.0 179.033997 96.0 181.049805 186.0 187.0961 78.0 197.044495 70.0 201.112198 105.0 239.057297 81.0 254.146606 51.0 257.082306 95.0 265.105499 160.0 289.071808 101.0 311.077301 120.0 317.529785 54.0 338.512787 55.0 367.965088 53.0 371.149811 238.0 443.191895 79.0 495.149414 95.0 519.223083 418.0 520.782593 57.0 552.19458 64.0 563.212097 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350034 PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 161.9646 Da; putative annotation: N/A; putative formula: C3H3N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350034 SCANS=28495 57.0331 165.0 59.012501 493.0 71.012398 582.0 72.991699 440.0 73.028099 94.0 75.007301 553.0 79.955902 249.0 85.028099 939.0 87.007401 200.0 89.023003 174.0 95.012398 162.0 96.958801 71.0 99.007301 232.0 100.002701 151.0 101.022903 84.0 103.002403 91.0 113.023102 999.0 113.034698 74.0 115.002602 109.0 117.018097 83.0 124.006401 79.0 127.050003 79.0 133.012894 157.0 134.036301 112.0 138.054794 210.0 144.044098 138.0 147.031494 83.0 148.039001 101.0 149.059494 210.0 150.054993 91.0 151.038605 86.0 154.995193 193.0 156.954605 66.0 158.950302 106.0 161.023193 243.0 162.054596 121.0 165.040695 701.0 174.9552 76.0 175.024094 66.0 178.050201 110.0 179.056305 141.0 184.949402 69.0 196.060104 272.0 209.066406 216.0 216.921402 88.0 230.012695 91.0 301.084686 123.0 320.124298 74.0 341.084595 209.0 347.170502 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350035 PEPMASS=375.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 214.2296 Da; putative annotation: N/A; putative formula: C10H26N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_G2_248:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350035 SCANS=28496 55.017799 156.0 59.012798 598.0 61.000801 103.0 64.933701 106.0 71.013 680.0 73.028801 355.0 75.963303 98.0 81.223701 107.0 81.995903 128.0 83.013397 211.0 85.0289 505.0 85.339104 111.0 94.196602 114.0 95.013702 106.0 99.008598 185.0 101.024002 999.0 103.111099 107.0 108.5112 137.0 113.024399 465.0 116.7229 116.0 126.558998 98.0 138.785995 127.0 149.208405 137.0 152.520706 140.0 161.045197 190.0 199.243393 121.0 226.923706 121.0 316.168701 119.0 375.27301 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350036 PEPMASS=318.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1686_Naive_plus_ABX_gut_P79_20200815073808:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350036 SCANS=28497 51.936298 16.0 59.0089 20.0 71.239304 23.0 78.954803 999.0 96.959297 31.0 96.968597 734.0 98.590599 19.0 112.928299 18.0 125.0 46.0 138.978806 34.0 160.960907 46.0 168.718307 18.0 180.906494 36.0 198.917404 44.0 199.037003 89.0 199.053101 21.0 238.086899 19.0 259.022705 151.0 300.866211 208.0 318.977295 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350037 PEPMASS=594.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 133.0428 Da; putative annotation: N/A; putative formula: C2H7N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350037 SCANS=28498 56.675999 17.0 57.033401 27.0 57.473099 17.0 59.0131 331.0 60.016399 22.0 61.9874 78.0 68.994904 20.0 71.013 346.0 72.016197 34.0 72.992401 20.0 73.028503 125.0 83.013397 28.0 85.028801 109.0 89.023903 146.0 97.029404 29.0 99.008301 129.0 100.012001 23.0 101.0242 289.0 101.198799 20.0 102.027603 31.0 112.985802 31.0 113.024498 88.0 115.039902 21.0 117.048401 19.0 125.024101 24.0 131.035004 25.0 152.181107 19.0 177.092102 24.0 217.351105 22.0 279.140198 132.0 280.142395 236.0 281.146088 120.0 282.150391 34.0 298.157104 38.0 299.165314 719.0 300.169098 735.0 359.492798 23.0 461.220703 168.0 462.216614 263.0 499.499298 25.0 593.253479 334.0 594.254517 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350038 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 84.0131 Da; putative annotation: N/A; putative formula: C4H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350038 SCANS=28499 59.013699 204.0 71.013702 98.0 73.029297 86.0 75.008698 32.0 83.013901 46.0 85.029503 66.0 86.000801 84.0 87.008598 112.0 89.0243 66.0 94.995796 25.0 96.959999 114.0 97.065903 77.0 99.008698 91.0 101.024399 142.0 110.635803 24.0 111.008797 172.0 112.1119 27.0 113.024399 121.0 115.076599 32.0 119.050201 130.0 120.087196 24.0 121.029198 27.0 123.045097 34.0 129.019302 134.0 141.019501 66.0 147.902496 56.0 147.912201 74.0 147.922302 77.0 147.931702 49.0 147.940598 27.0 153.871704 25.0 159.022507 30.0 159.029907 714.0 159.066193 180.0 161.045807 55.0 161.184097 25.0 163.039902 37.0 173.500595 29.0 177.618607 28.0 185.081696 94.0 202.078796 999.0 202.095901 43.0 202.101196 94.0 241.108093 32.0 275.113312 42.0 303.134491 50.0 306.732208 24.0 321.065399 169.0 321.119293 82.0 321.155914 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350039 PEPMASS=1460.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 759.8313 Da; putative annotation: N/A; putative formula: C12H24O17S10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:OA-5:scan:3997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350039 SCANS=28500 253.217697 113.0 254.2211 11.0 255.2323 48.0 281.248108 999.0 282.252014 76.0 283.255096 12.0 309.280701 26.0 417.240112 15.0 418.243805 12.0 418.273712 18.0 436.282104 56.0 464.314209 14.0 698.643372 11.0 700.531372 188.0 716.523804 27.0 728.557129 40.0 742.540283 26.0 744.553223 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350040 PEPMASS=383.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 234.2351 Da; putative annotation: N/A; putative formula: C17H30) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ80_neg_1:scan:4919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350040 SCANS=28501 54.8988 22.0 59.012901 235.0 69.033501 33.0 71.012802 116.0 78.917702 29.0 78.957901 46.0 80.915604 53.0 96.958603 76.0 98.954597 38.0 106.369301 25.0 116.9272 41.0 187.681 24.0 225.198898 55.0 228.989304 40.0 238.993896 42.0 251.237503 54.0 256.983795 50.0 258.997192 35.0 266.985992 36.0 278.984406 81.0 293.248291 49.0 298.994385 52.0 302.983307 149.0 304.544495 27.0 311.26001 195.0 314.986908 43.0 321.278015 100.0 322.989014 78.0 323.258911 219.0 325.184692 542.0 339.289795 55.0 342.988312 100.0 347.259705 287.0 362.994202 37.0 365.223206 44.0 365.270386 552.0 374.498505 24.0 382.891388 38.0 382.987091 50.0 383.188293 157.0 383.278809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350041 PEPMASS=843.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 682.3899 Da; putative annotation: N/A; putative formula: C32H62N2O9S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350041 SCANS=28502 59.012501 86.0 68.641899 23.0 69.912399 25.0 71.012497 304.0 73.028198 83.0 83.012497 61.0 85.028297 134.0 87.916901 25.0 89.022903 42.0 89.753899 27.0 99.007599 47.0 101.023201 270.0 113.023102 193.0 121.494003 26.0 125.894203 26.0 161.0448 75.0 195.4646 29.0 391.300903 41.0 411.326996 132.0 412.331696 40.0 429.337311 100.0 455.315186 144.0 471.993591 32.0 473.328705 44.0 587.39563 40.0 588.397888 50.0 589.40332 120.0 590.405701 47.0 591.397827 35.0 635.38031 999.0 636.385376 306.0 843.436523 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350042 PEPMASS=489.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pinanethromboxane A2 (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094477:A_castellanii_ves_Neff_L_3_Neg_05Sep18_Brandi-WCSH7803:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350042 SCANS=28503 137.050797 17.0 155.091705 62.0 229.207397 18.0 293.308594 15.0 301.28479 10.0 307.323792 20.0 317.314911 17.0 319.300415 16.0 327.332092 35.0 329.317902 12.0 331.2612 40.0 333.234009 115.0 337.328888 33.0 345.272491 139.0 351.275208 49.0 353.324402 11.0 355.381714 11.0 359.252991 11.0 361.3237 27.0 371.283203 213.0 373.291809 37.0 375.285309 98.0 389.278107 725.0 399.421814 10.0 401.426514 10.0 403.416901 32.0 409.333496 16.0 427.379913 261.0 429.353912 11.0 443.444794 20.0 445.366211 218.0 453.353912 227.0 461.356689 27.0 471.364502 999.0 489.44989 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350043 PEPMASS=222.885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 27.8888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:8850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350043 SCANS=28504 54.4715 17.0 118.9823 16.0 128.976105 22.0 132.989899 67.0 176.880402 21.0 176.916504 89.0 176.979904 179.0 178.895798 57.0 192.928604 26.0 194.871597 100.0 194.890594 999.0 194.925003 324.0 194.990097 39.0 196.887802 52.0 204.914597 19.0 222.843506 31.0 222.8862 77.0 222.922607 78.0 223.029007 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350044 PEPMASS=485.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 144.0377 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097147_n:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350044 SCANS=28505 57.032902 47.0 58.646999 45.0 59.012199 165.0 66.786903 51.0 71.012299 162.0 72.991402 52.0 73.027802 161.0 75.007401 63.0 77.350998 53.0 83.040802 45.0 85.027901 147.0 87.007103 90.0 89.022797 93.0 96.958603 999.0 97.027901 84.0 99.043701 161.0 101.022797 213.0 113.022903 228.0 115.002602 68.0 127.039299 62.0 129.018494 82.0 143.033905 174.0 161.044098 152.0 179.054993 122.0 221.065201 89.0 262.57959 55.0 280.404694 61.0 311.0466 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350045 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 58.0062 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_95_Top10_posneg:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350045 SCANS=28506 71.012901 86.0 71.013199 170.0 71.013496 258.0 71.013802 250.0 71.014099 158.0 71.014397 72.0 72.992699 70.0 72.992996 88.0 72.993301 66.0 73.029404 72.0 75.008301 76.0 75.008598 103.0 75.008904 82.0 85.028603 91.0 85.0289 204.0 85.029297 327.0 85.029701 355.0 85.029999 241.0 85.030403 124.0 87.008904 76.0 95.013496 74.0 95.013901 95.0 95.014397 73.0 99.008202 85.0 99.008698 128.0 99.009201 120.0 99.009598 75.0 113.023003 201.0 113.023598 449.0 113.024101 718.0 113.024696 766.0 113.025299 514.0 113.025902 265.0 113.026398 82.0 175.022598 88.0 175.023697 161.0 175.024796 225.0 175.025894 191.0 175.026993 115.0 181.036606 86.0 181.037796 80.0 201.109695 195.0 201.111099 509.0 201.112503 848.0 201.1138 999.0 201.115204 719.0 201.116501 400.0 201.117905 133.0 377.145203 93.0 377.148712 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350046 PEPMASS=147.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 36.9833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14246:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350046 SCANS=28507 31.434 17.0 37.391998 17.0 38.535198 17.0 39.965 39.0 40.018799 469.0 40.169102 54.0 40.358601 32.0 41.998299 999.0 42.044102 25.0 42.074299 37.0 42.132301 19.0 42.147499 34.0 42.196701 36.0 42.208 36.0 42.255501 24.0 42.292 17.0 43.846802 17.0 44.0019 44.0 44.383301 105.0 45.096298 29.0 50.002998 122.0 52.9174 17.0 64.006798 88.0 65.013901 66.0 65.999901 105.0 67.002296 78.0 68.014397 91.0 68.360001 32.0 68.419502 29.0 76.528999 17.0 78.429497 102.0 78.546898 17.0 80.153297 17.0 89.015099 156.0 89.355797 17.0 91.031601 161.0 92.033798 85.0 92.516197 30.0 93.011597 119.0 102.034302 191.0 102.514099 32.0 106.981003 36.0 110.7827 17.0 119.9599 52.0 122.882103 17.0 129.770203 17.0 145.014801 85.0 146.668198 36.0 146.926895 186.0 147.019394 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350047 PEPMASS=441.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 70.0422 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350047 SCANS=28508 57.033699 254.0 59.012901 636.0 69.0336 178.0 71.012802 327.0 72.992104 707.0 73.028603 561.0 75.008003 416.0 80.915802 727.0 83.012802 165.0 83.049202 226.0 85.028503 406.0 87.007797 417.0 95.049301 199.0 97.028603 344.0 99.008003 277.0 99.043999 187.0 101.023697 283.0 107.049103 211.0 109.028999 222.0 109.065201 207.0 111.044296 320.0 113.023102 193.0 115.039101 213.0 121.065002 190.0 123.044296 348.0 125.023598 255.0 125.059898 280.0 127.039299 204.0 133.065094 178.0 137.059906 226.0 139.039307 211.0 139.075897 176.0 147.080994 188.0 149.060303 212.0 159.081299 182.0 161.060104 179.0 163.075806 220.0 175.075607 193.0 187.076004 177.0 189.092499 250.0 191.070694 184.0 203.107803 173.0 205.0867 193.0 215.107803 164.0 219.480804 669.0 233.118393 175.0 245.117401 202.0 259.134003 168.0 441.142487 835.0 441.187408 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350048 PEPMASS=711.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 184.2399 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350048 SCANS=28509 81.0345 31.0 83.050102 142.0 93.0345 105.0 101.024498 14.0 109.029503 233.0 111.045197 471.0 113.024399 10.0 121.029503 999.0 121.033699 12.0 123.045197 119.0 127.0401 14.0 137.024506 189.0 147.9207 11.0 155.035004 183.0 161.045593 16.0 202.078796 119.0 403.103912 11.0 405.119202 45.0 467.316589 13.0 509.144989 95.0 527.155823 137.0 543.150513 102.0 629.368225 10.0 665.186584 223.0 665.391296 21.0 711.395813 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350049 PEPMASS=595.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.0936 Da; putative annotation: N/A; putative formula: C8H18N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098439_n:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350049 SCANS=28510 59.012299 707.0 60.338299 32.0 71.0121 162.0 73.027702 116.0 85.027802 142.0 89.022903 216.0 99.006897 45.0 101.022903 138.0 103.0383 122.0 113.022598 51.0 119.033302 50.0 137.022202 55.0 139.002197 70.0 153.018097 100.0 153.054596 75.0 163.059998 51.0 165.054306 65.0 181.050201 54.0 193.049805 54.0 195.065598 86.0 197.044693 109.0 208.072403 55.0 209.116501 51.0 218.056503 43.0 239.056503 67.0 269.138397 216.0 310.08609 59.0 311.091705 115.0 312.098907 63.0 325.1073 119.0 326.117096 158.0 327.088104 168.0 341.103607 118.0 342.108002 256.0 356.128113 63.0 357.134491 999.0 358.105194 77.0 373.128387 364.0 381.788208 49.0 385.133698 61.0 403.138611 145.0 415.140289 95.0 431.170288 489.0 433.149597 524.0 449.182587 62.0 492.192291 41.0 595.203979 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350050 PEPMASS=653.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 474.2096 Da; putative annotation: N/A; putative formula: C22H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Pre:scan:11291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350050 SCANS=28511 50.810398 61.0 53.424999 54.0 54.4594 65.0 59.013 428.0 65.350899 58.0 69.7174 59.0 71.0131 185.0 73.028702 82.0 78.948097 72.0 80.498703 62.0 81.5765 71.0 83.049698 76.0 83.516899 61.0 87.0084 64.0 89.024002 509.0 90.878601 70.0 95.7957 73.0 97.1586 72.0 101.0242 325.0 112.985703 147.0 113.024696 123.0 119.034599 143.0 123.184097 74.0 125.024399 137.0 150.017899 78.0 161.044693 71.0 209.118301 999.0 210.121796 175.0 227.069901 119.0 246.290802 76.0 255.192795 88.0 283.67099 74.0 311.129486 139.0 333.111206 172.0 397.135193 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350051 PEPMASS=352.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 157.0748 Da; putative annotation: N/A; putative formula: C8H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d-14:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350051 SCANS=28512 58.028301 109.0 59.012501 789.0 71.012398 164.0 72.9916 233.0 73.028198 149.0 79.9562 131.0 80.963898 699.0 82.959801 75.0 85.028198 107.0 87.007401 265.0 89.023102 98.0 96.043999 76.0 98.060303 75.0 100.0392 113.0 101.0233 200.0 110.023499 103.0 111.0075 122.0 111.0439 110.0 112.039001 119.0 113.024101 80.0 124.040497 85.0 126.054901 185.0 130.050598 107.0 135.043793 83.0 138.055298 73.0 142.050293 167.0 152.035004 402.0 152.070496 95.0 154.050003 155.0 160.060593 90.0 166.049194 88.0 172.060806 527.0 173.045807 112.0 177.040695 94.0 179.071106 83.0 184.061401 481.0 194.012497 122.0 196.0616 91.0 202.071701 384.0 214.071899 205.0 232.082596 999.0 241.071594 82.0 250.093796 115.0 274.093994 291.0 289.946991 84.0 292.104889 643.0 322.855896 74.0 334.026001 93.0 352.089813 109.0 352.127991 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350052 PEPMASS=255.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 42.072 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MOCK_12HRS_C_LIPID_086_NEG_24Mar16_Legolas_Mclass:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350052 SCANS=28513 83.0886 102.0 137.099304 161.0 144.319504 59.0 163.105392 148.0 170.099197 298.0 179.252396 189.0 195.093506 116.0 197.317398 475.0 211.229202 999.0 213.115906 168.0 226.445602 291.0 227.242401 425.0 241.142395 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350053 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYBENZOIC ACID (delta mass: 100.0522 Da; putative annotation: N/A; putative formula: C5H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350053 SCANS=28514 73.028 61.0 79.955902 11.0 87.043701 210.0 89.059303 85.0 92.025002 27.0 93.033096 754.0 95.012398 40.0 96.958603 11.0 106.039703 15.0 108.020302 239.0 121.028 84.0 123.071503 15.0 123.0802 230.0 132.989197 10.0 135.080093 15.0 136.015305 204.0 137.023193 149.0 149.059692 31.0 165.017807 31.0 165.090698 11.0 167.070099 20.0 179.069305 17.0 193.049606 10.0 209.081406 77.0 236.978699 18.0 237.076508 999.0 237.110001 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350054 PEPMASS=613.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 270.1755 Da; putative annotation: N/A; putative formula: C15H27O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8415:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350054 SCANS=28515 184.109406 111.0 223.1436 69.0 244.132996 99.0 272.026398 106.0 277.022705 43.0 282.1474 65.0 284.979309 163.0 306.179901 88.0 307.173309 100.0 329.224091 60.0 343.174011 101.0 349.208893 147.0 355.197601 125.0 365.971313 51.0 421.198212 104.0 566.212097 101.0 567.315918 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350055 PEPMASS=688.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 513.4401 Da; putative annotation: N/A; putative formula: C31H63NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350055 SCANS=28516 55.9184 12.0 57.034 41.0 59.011902 18.0 59.013302 171.0 71.011497 31.0 71.013496 312.0 72.992699 74.0 75.006599 13.0 75.008499 99.0 76.499199 31.0 84.009003 14.0 85.029404 416.0 87.008698 183.0 89.0243 86.0 95.013802 26.0 96.873497 83.0 96.8769 28.0 99.008904 60.0 101.024498 18.0 103.003899 21.0 104.204697 12.0 113.024597 753.0 115.003998 21.0 116.322998 12.0 116.928596 15.0 117.019501 49.0 129.019394 18.0 157.014404 16.0 168.103104 12.0 169.160004 58.0 175.024796 53.0 191.732498 13.0 193.035599 16.0 214.108795 16.0 215.129196 43.0 215.165207 18.0 226.517105 14.0 226.528107 20.0 240.197296 19.0 253.217804 27.0 254.220901 18.0 255.233704 23.0 395.252289 14.0 404.201294 12.0 456.044403 13.0 494.421204 42.0 512.432678 88.0 670.453613 24.0 688.465027 999.0 688.524414 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350056 PEPMASS=408.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 239.9772 Da; putative annotation: N/A; putative formula: C7H12OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5A_neg:scan:4842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350056 SCANS=28517 52.550701 57.0 53.4874 56.0 58.812 55.0 61.566299 58.0 66.747902 66.0 68.994499 119.0 73.582298 66.0 99.325798 62.0 112.984001 126.0 146.986694 79.0 157.453506 63.0 168.990799 83.0 189.015305 64.0 216.988602 75.0 223.314896 191.0 224.031296 67.0 228.989594 88.0 240.991104 66.0 254.986603 139.0 256.983185 73.0 278.985901 114.0 290.989899 60.0 294.981689 112.0 300.990997 121.0 302.985687 187.0 304.982605 999.0 305.985687 89.0 306.982086 140.0 308.984406 81.0 315.904114 92.0 322.981903 79.0 324.988495 126.0 328.984985 121.0 330.980804 103.0 340.984497 107.0 342.980011 102.0 350.984406 114.0 368.9841 136.0 370.983307 148.0 388.985413 128.0 390.980499 355.0 408.9823 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350057 PEPMASS=255.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350057 SCANS=28518 44.8629 52.0 49.266899 57.0 54.5079 53.0 57.0345 102.0 59.013599 996.0 63.231899 62.0 67.950798 56.0 69.0345 83.0 71.050201 90.0 73.029198 94.0 83.050201 116.0 84.0214 88.0 95.050003 89.0 98.1493 53.0 109.065804 63.0 111.044899 240.0 113.0606 61.0 114.145302 55.0 121.065903 55.0 133.101395 62.0 135.081406 401.0 137.097 130.0 147.081696 66.0 147.156998 58.0 151.112701 177.0 163.076599 146.0 165.0923 125.0 173.475403 64.0 175.1129 169.0 177.091904 114.0 191.107407 87.0 193.123306 684.0 195.1026 999.0 202.845596 57.0 209.081802 207.0 211.133408 64.0 233.010193 57.0 237.113098 206.0 245.874298 53.0 255.016907 51.0 255.123993 869.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350058 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 78.0474 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350058 SCANS=28519 58.516701 50.0 59.0112 90.0 59.013699 999.0 69.0345 139.0 71.013901 364.0 72.993202 96.0 74.320503 62.0 77.941498 47.0 79.054802 47.0 80.965202 80.0 81.0345 138.0 84.021797 83.0 84.041 43.0 85.029602 302.0 87.008797 131.0 89.024399 218.0 95.050102 55.0 99.045097 266.0 101.024498 135.0 111.0811 80.0 116.0718 52.0 118.341202 45.0 123.044998 95.0 127.040703 96.0 128.0354 690.0 130.087601 437.0 139.076401 94.0 145.0504 368.0 156.030106 114.0 162.611801 54.0 181.086807 77.0 199.123596 58.0 209.093597 93.0 219.493301 44.0 223.109604 60.0 282.692413 49.0 287.115295 298.0 287.150696 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350059 PEPMASS=531.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 370.1998 Da; putative annotation: (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl .beta.-D-glucopyranoside; putative formula: C19H30O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350059 SCANS=28520 59.012402 49.0 67.673302 151.0 71.012497 163.0 73.028198 44.0 74.520599 24.0 85.028297 32.0 89.023102 51.0 97.0056 35.0 101.023102 147.0 103.809601 25.0 113.023102 72.0 143.033707 27.0 154.455704 27.0 161.044098 175.0 343.214111 29.0 353.197113 279.0 401.138611 25.0 419.401886 25.0 459.503601 21.0 485.23941 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350060 PEPMASS=322.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 143.936 Da; putative annotation: N/A; putative formula: C3HN2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350060 SCANS=28521 59.012798 291.0 61.987499 38.0 68.689102 31.0 71.012802 243.0 71.600502 37.0 71.890099 35.0 85.028397 89.0 87.007599 107.0 89.023499 445.0 90.932404 159.0 101.023399 198.0 102.932404 209.0 106.927399 385.0 113.023399 218.0 119.034203 82.0 125.023102 51.0 130.638306 41.0 130.928101 61.0 130.943604 37.0 131.033798 93.0 134.922195 53.0 142.049194 83.0 143.033798 156.0 146.922104 121.0 146.960007 325.0 148.897293 39.0 148.917297 41.0 158.938095 63.0 159.029099 64.0 161.044693 179.0 172.953598 53.0 174.955307 999.0 179.055801 76.0 184.955597 40.0 186.969498 55.0 192.889801 33.0 201.542694 35.0 202.964905 72.0 216.981705 81.0 218.995407 103.0 232.890503 94.0 234.989807 74.0 248.970993 44.0 277.00119 164.0 279.000702 167.0 295.011993 452.0 305.087402 45.0 308.991089 371.0 310.609497 39.0 323.098694 718.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350061 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxybenzoic acid (delta mass: 76.0643 Da; putative annotation: N/A; putative formula: C7H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350061 SCANS=28522 57.977001 80.0 59.0131 135.0 68.998398 87.0 70.030701 59.0 78.917702 124.0 82.028297 95.0 109.039001 110.0 111.017502 314.0 112.019302 185.0 125.027702 117.0 130.108795 240.0 137.044495 123.0 140.093597 62.0 151.038605 129.0 166.092407 135.0 166.105103 429.0 167.090195 362.0 167.0979 45.0 168.085495 999.0 169.092102 182.0 181.102295 189.0 183.111206 379.0 184.116898 95.0 209.111298 532.0 227.121597 475.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350062 PEPMASS=557.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 216.0789 Da; putative annotation: N/A; putative formula: C13H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350062 SCANS=28523 57.033699 243.0 59.012901 469.0 69.033699 163.0 71.013 293.0 72.992203 648.0 73.028603 999.0 75.007896 449.0 78.917999 152.0 81.033798 238.0 83.013 244.0 83.049301 150.0 85.028702 320.0 87.007896 435.0 87.044098 178.0 97.028702 398.0 97.999702 167.0 99.008003 263.0 99.044296 330.0 101.023598 418.0 107.049202 249.0 109.028603 197.0 111.007698 199.0 111.044502 326.0 113.023697 217.0 113.059799 152.0 115.039597 283.0 116.927696 264.0 121.065102 262.0 123.044098 294.0 125.023598 251.0 127.039299 223.0 129.054993 169.0 137.060303 250.0 139.039505 316.0 141.054306 156.0 149.059998 213.0 151.039795 213.0 151.075897 160.0 153.055206 219.0 160.843002 169.0 161.059799 174.0 162.838501 236.0 165.055695 226.0 193.0867 154.0 195.067398 156.0 197.045197 162.0 219.949905 281.0 219.976898 535.0 233.083603 148.0 557.203979 394.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350063 PEPMASS=467.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 141.2133 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC40:scan:3607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350063 SCANS=28524 57.8955 49.0 75.007797 57.0 91.9048 120.0 94.068398 61.0 112.4757 60.0 112.984398 296.0 118.448799 59.0 140.206802 60.0 150.898804 69.0 152.579895 68.0 295.515594 71.0 318.184204 69.0 377.250488 370.0 390.687592 70.0 393.243011 102.0 397.480408 79.0 402.496399 78.0 421.2388 999.0 422.241699 87.0 426.275085 64.0 466.321899 231.0 467.244995 781.0 467.318695 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350064 PEPMASS=254.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydroxyacetone phosphate (delta mass: 85.0417 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350064 SCANS=28525 59.012299 45.0 66.0336 11.0 71.012604 11.0 78.957497 286.0 79.955704 75.0 80.9636 85.0 84.0439 135.0 89.022903 28.0 96.967903 999.0 106.978897 32.0 123.978302 15.0 124.0056 951.0 125.009804 305.0 126.001198 231.0 126.010201 28.0 128.033707 11.0 136.005402 89.0 138.021194 29.0 138.978394 62.0 157.035599 15.0 162.021301 95.0 164.017303 12.0 166.0168 10.0 178.016205 127.0 182.011307 54.0 191.048294 20.0 192.032196 154.0 192.051498 97.0 193.032806 41.0 206.011093 50.0 209.030106 19.0 210.061203 17.0 210.908905 17.0 236.041504 247.0 237.025803 68.0 254.032593 525.0 254.054092 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350065 PEPMASS=933.688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 754.6316 Da; putative annotation: N/A; putative formula: C50H82N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350065 SCANS=28526 57.0331 43.0 59.012299 906.0 71.012199 491.0 72.319504 33.0 85.028099 48.0 89.022797 999.0 101.022903 868.0 107.744904 29.0 113.022903 232.0 119.033501 735.0 125.023598 30.0 131.033493 34.0 137.420898 34.0 143.033707 44.0 161.045105 65.0 179.054596 160.0 226.697006 31.0 298.596191 35.0 318.823395 31.0 397.909302 30.0 921.26593 42.0 933.68573 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350066 PEPMASS=577.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 402.2027 Da; putative annotation: N/A; putative formula: C20H22N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350066 SCANS=28527 54.542301 15.0 59.012402 91.0 71.012398 65.0 75.007301 34.0 78.4842 20.0 85.028099 158.0 87.518204 23.0 90.388397 21.0 91.804703 31.0 95.012497 47.0 99.007301 46.0 103.002403 34.0 113.023003 229.0 117.017403 22.0 144.613007 20.0 175.023804 68.0 333.206696 999.0 401.194 68.0 490.246185 20.0 509.241913 66.0 577.230103 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350067 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 226.0629 Da; putative annotation: N/A; putative formula: C14H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28RZM_BESC-307-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run605:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350067 SCANS=28528 85.029503 42.0 87.009003 23.0 89.024399 373.0 95.013702 22.0 101.024399 221.0 108.021698 98.0 109.029602 178.0 113.024498 159.0 119.035004 227.0 121.029503 74.0 123.045403 26.0 125.024597 77.0 131.035004 31.0 135.008896 66.0 137.024506 139.0 143.035202 62.0 147.903198 26.0 147.911194 41.0 147.9198 52.0 147.928604 42.0 147.937103 30.0 149.045502 27.0 152.011597 31.0 153.019394 246.0 160.052994 88.0 161.0457 115.0 172.052994 53.0 173.499603 29.0 175.076508 40.0 179.056198 364.0 189.055893 55.0 190.063705 112.0 197.060898 108.0 202.078796 664.0 202.095901 166.0 202.100693 87.0 205.087296 47.0 213.056198 19.0 221.066299 41.0 243.066406 109.0 281.082214 26.0 296.105286 76.0 297.062012 21.0 311.129395 43.0 323.098206 71.0 329.139893 29.0 341.139587 127.0 459.114502 203.0 521.203186 999.0 567.17218 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350068 PEPMASS=246.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350068 SCANS=28529 57.0336 368.0 59.015099 166.0 70.027199 136.0 84.045097 50.0 85.028999 999.0 98.021797 107.0 113.062698 58.0 123.047096 180.0 129.019501 646.0 142.018997 742.0 166.050797 140.0 172.025406 355.0 228.051407 409.0 246.047897 170.0 246.062805 255.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350069 PEPMASS=809.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 468.1481 Da; putative annotation: N/A; putative formula: C24H20N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350069 SCANS=28530 59.013302 27.0 71.013397 80.0 74.007797 10.0 85.029297 45.0 89.0243 50.0 95.013702 15.0 99.510902 12.0 101.024399 38.0 105.212601 11.0 105.251297 11.0 113.024597 229.0 119.035103 33.0 125.024597 22.0 161.045593 75.0 179.055893 20.0 261.64389 13.0 267.168213 12.0 323.098602 56.0 485.150391 56.0 809.258118 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350070 PEPMASS=505.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 285.1345 Da; putative annotation: N/A; putative formula: C13H15N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350070 SCANS=28531 51.742802 52.0 59.012402 252.0 61.422699 70.0 73.522202 53.0 74.0233 999.0 87.555199 62.0 89.023399 159.0 100.038803 501.0 101.0233 463.0 105.469597 64.0 114.055 294.0 119.0336 469.0 130.287598 61.0 132.945602 77.0 142.050095 82.0 190.565094 67.0 210.126297 83.0 240.099304 434.0 280.955505 70.0 284.126495 135.0 423.793396 70.0 461.189789 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350071 PEPMASS=291.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 79.0197 Da; putative annotation: N/A; putative formula: C3HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350071 SCANS=28532 50.510101 76.0 55.687401 65.0 79.957603 999.0 80.965401 863.0 84.469398 64.0 86.8423 62.0 91.2369 74.0 91.7425 64.0 96.960403 165.0 108.504799 64.0 139.600403 64.0 141.138702 68.0 145.912201 67.0 166.679703 91.0 200.072693 95.0 212.003098 169.0 212.023102 93.0 212.072205 115.0 213.661499 70.0 228.067001 403.0 232.874802 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350072 PEPMASS=341.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 192.1879 Da; putative annotation: N/A; putative formula: C14H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350072 SCANS=28533 59.012798 248.0 63.7001 42.0 67.542397 41.0 71.012901 148.0 80.932602 47.0 102.737801 43.0 108.293701 49.0 131.1362 48.0 144.6922 46.0 147.419006 44.0 201.856796 40.0 209.189606 78.0 216.989807 68.0 218.024399 88.0 218.0495 276.0 254.984695 132.0 269.212006 284.0 272.0289 374.0 279.233704 110.0 281.211609 213.0 297.243286 105.0 303.144012 63.0 305.212097 316.0 311.053894 48.0 320.977112 49.0 323.223511 677.0 341.100708 999.0 341.232086 823.0 341.271393 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350073 PEPMASS=641.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE20 (delta mass: 308.1187 Da; putative annotation: N/A; putative formula: C17H17N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Samples_NSC_neg_rep_3:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350073 SCANS=28534 57.0345 35.0 59.013802 34.0 61.988201 244.0 67.231598 79.0 71.990799 56.0 74.006401 999.0 75.008202 42.0 78.958603 26.0 83.024597 33.0 87.008202 11.0 91.054802 55.0 97.0401 11.0 97.065498 23.0 98.024399 34.0 99.008301 41.0 99.044701 11.0 110.975502 70.0 114.055901 21.0 117.034203 72.0 117.996597 139.0 127.0877 54.0 134.061005 25.0 137.071701 75.0 138.066803 18.0 140.035004 214.0 151.087296 143.0 157.123001 137.0 158.060699 317.0 168.114304 12.0 192.048401 860.0 208.144501 40.0 215.082397 63.0 218.027893 28.0 227.200806 42.0 229.134201 562.0 233.093002 48.0 236.0383 258.0 236.061005 10.0 249.069901 43.0 252.134995 23.0 255.113495 185.0 255.232498 355.0 256.109406 27.0 265.14801 19.0 266.152008 20.0 286.157288 10.0 307.112213 56.0 323.090393 22.0 326.188385 26.0 370.179901 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350074 PEPMASS=533.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100537 Cytidine-3',5'-cyclicmonophosphate|cCMP|3',5'-Cyclic CMP (delta mass: 229.0719 Da; putative annotation: N/A; putative formula: C9H7N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:6453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350074 SCANS=28535 67.030098 28.0 78.182198 13.0 78.956398 26.0 78.959099 999.0 78.961098 15.0 78.9618 23.0 80.885002 11.0 84.916298 10.0 89.132698 11.0 90.532402 10.0 96.9664 13.0 96.969704 205.0 110.036003 216.0 110.985298 21.0 122.980698 19.0 122.985397 213.0 138.979996 17.0 150.980103 16.0 158.925293 47.0 172.940704 24.0 184.940994 30.0 192.990799 34.0 229.998901 18.0 303.223785 15.0 304.03421 131.0 364.830414 11.0 379.311615 12.0 422.034607 11.0 428.025696 42.0 440.453003 13.0 482.57959 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350075 PEPMASS=306.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 145.9092 Da; putative annotation: N/A; putative formula: C2H-2N2S3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201910_SW_5854_neg:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350075 SCANS=28536 55.018398 13.0 57.034 19.0 59.013302 215.0 71.013496 659.0 73.029198 238.0 75.008499 13.0 79.9571 10.0 83.013702 66.0 85.029297 268.0 87.008499 18.0 89.0243 32.0 95.013702 47.0 97.029503 19.0 99.008698 101.0 101.0243 451.0 113.0243 401.0 116.906998 383.0 125.024399 24.0 129.018997 11.0 143.034897 21.0 159.0298 62.0 161.045502 154.0 189.040405 16.0 197.027405 19.0 212.051102 258.0 219.139008 12.0 227.0746 371.0 263.128815 18.0 263.164612 31.0 275.004913 25.0 292.007996 999.0 307.031311 157.0 307.064697 16.0 307.11911 42.0 307.15451 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350076 PEPMASS=397.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:7846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350076 SCANS=28537 56.547798 31.0 59.0131 145.0 63.702599 31.0 71.013298 257.0 71.0616 31.0 73.0289 95.0 75.712601 35.0 85.029099 93.0 87.008499 40.0 88.387199 32.0 89.024101 234.0 90.169998 29.0 91.292 33.0 94.722801 32.0 95.049896 160.0 98.927498 29.0 99.008499 64.0 101.0242 288.0 113.024498 130.0 113.533798 33.0 119.034698 92.0 121.029503 77.0 123.008499 50.0 125.024399 67.0 127.076698 80.0 143.034805 45.0 147.045303 56.0 161.045502 104.0 169.014008 218.0 177.019302 51.0 186.8172 40.0 207.030106 57.0 217.086899 219.0 235.025208 56.0 237.040894 37.0 257.009186 119.0 261.160187 37.0 273.003906 42.0 286.798187 36.0 289.0354 108.0 295.3862 38.0 300.99939 53.0 307.027802 120.0 307.043915 48.0 316.426392 37.0 321.753387 35.0 351.180603 59.0 351.202301 999.0 352.205597 187.0 365.051208 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350077 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350077 SCANS=28538 51.827 12.0 61.119701 14.0 67.081299 13.0 79.956398 23.0 80.964302 21.0 84.537201 14.0 85.484001 15.0 102.034203 32.0 140.662598 15.0 143.060394 36.0 157.0401 111.0 159.055801 60.0 161.071396 63.0 171.055496 21.0 179.864899 19.0 185.035095 49.0 187.051407 34.0 192.402405 15.0 203.045593 35.0 217.036804 21.0 217.061707 999.0 217.078995 28.0 219.435699 66.0 219.462097 46.0 244.638397 14.0 261.051086 144.0 261.081085 87.0 261.114014 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350078 PEPMASS=353.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 192.1888 Da; putative annotation: N/A; putative formula: C14H24)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350078 SCANS=28539 51.711899 11.0 54.729801 10.0 55.0182 85.0 57.033798 49.0 59.0131 721.0 71.013199 403.0 72.9925 21.0 73.0289 234.0 75.008003 15.0 77.235802 11.0 80.650597 11.0 83.013397 115.0 85.029099 259.0 86.000603 39.0 87.008202 26.0 89.024002 92.0 95.013397 23.0 99.008499 73.0 101.0242 817.0 106.2659 12.0 111.112801 12.0 113.024399 173.0 113.316399 12.0 119.034897 15.0 129.019608 15.0 143.035004 21.0 159.029099 23.0 161.045502 143.0 184.477295 12.0 231.989502 14.0 232.617905 13.0 333.228394 999.0 333.259796 29.0 335.26001 26.0 353.214508 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350079 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 21.0334 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF15_NEG:scan:5505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350079 SCANS=28540 50.273701 101.0 61.265301 97.0 70.987198 106.0 73.453903 115.0 76.292198 103.0 91.674698 107.0 121.028603 999.0 141.334595 102.0 143.978195 104.0 144.407394 110.0 162.126297 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350080 PEPMASS=339.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 178.1733 Da; putative annotation: N/A; putative formula: C13H22)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B7:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350080 SCANS=28541 51.622501 88.0 52.847801 109.0 56.694199 110.0 56.9501 97.0 58.872002 93.0 59.013199 414.0 65.587303 108.0 66.462196 107.0 69.531403 102.0 71.013298 329.0 73.028999 332.0 83.013496 141.0 84.532097 119.0 85.029198 361.0 85.054298 124.0 89.023804 138.0 91.919701 121.0 99.008797 140.0 101.0243 928.0 101.873398 122.0 102.640099 114.0 103.334801 115.0 113.024498 196.0 118.505997 114.0 125.097801 150.0 127.664001 113.0 159.997696 131.0 161.046707 123.0 179.4039 134.0 271.568512 135.0 319.212189 999.0 339.217285 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350081 PEPMASS=643.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 468.2362 Da; putative annotation: N/A; putative formula: C24H36O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-NEB12c:scan:7619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350081 SCANS=28542 51.544601 14.0 57.033001 52.0 59.009399 34.0 59.012199 582.0 66.587601 25.0 69.033096 18.0 69.088097 16.0 69.358597 14.0 71.012199 396.0 72.991402 98.0 73.027901 46.0 74.616798 16.0 75.007103 669.0 76.341698 14.0 81.484901 17.0 83.012199 57.0 85.027802 565.0 87.007004 171.0 89.022797 127.0 92.191002 90.0 95.012199 83.0 96.958397 41.0 99.007202 268.0 101.022903 132.0 103.002296 31.0 111.0401 16.0 112.116997 15.0 113.014702 26.0 113.022903 999.0 115.002296 48.0 116.010002 23.0 117.0177 70.0 119.0336 51.0 125.023598 23.0 127.715698 17.0 129.018097 57.0 131.033493 38.0 143.0327 18.0 151.490997 18.0 157.013306 40.0 173.044205 57.0 174.016006 23.0 175.023804 108.0 179.876099 19.0 201.039902 23.0 377.074493 59.0 477.784912 21.0 495.258698 23.0 599.270874 655.0 643.351624 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350082 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350082 SCANS=28543 51.537601 28.0 59.013901 188.0 69.355797 30.0 71.013802 87.0 76.102699 32.0 76.872498 32.0 77.035004 30.0 78.959099 162.0 79.917297 30.0 82.802399 35.0 83.327301 34.0 95.013702 236.0 96.969704 99.0 101.024101 38.0 106.825302 36.0 116.928596 42.0 123.008904 942.0 124.016602 999.0 138.0327 176.0 139.040207 587.0 145.675003 34.0 161.045395 73.0 165.056396 39.0 283.082703 164.0 290.125 45.0 314.712585 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350083 PEPMASS=248.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 79.9585 Da; putative annotation: N/A; putative formula: H2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_E7:scan:52 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350083 SCANS=28544 57.033798 77.0 71.013199 48.0 72.9925 112.0 75.008301 114.0 78.958397 98.0 85.029198 57.0 87.008301 81.0 92.928497 279.0 95.4767 41.0 108.923599 397.0 111.008797 87.0 115.004097 90.0 116.769302 47.0 116.964996 64.0 117.097298 39.0 117.668198 43.0 118.944603 110.0 125.024101 63.0 132.960205 228.0 133.014206 219.0 134.978302 50.0 142.966095 609.0 144.961502 558.0 144.9711 46.0 158.977905 91.0 160.954697 122.0 160.977203 316.0 160.991898 66.0 162.934494 299.0 162.972595 651.0 176.950394 69.0 184.976593 948.0 186.973099 176.0 202.987396 999.0 212.987793 45.0 232.886307 46.0 244.306702 48.0 244.334106 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350084 PEPMASS=396.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 217.0853 Da; putative annotation: N/A; putative formula: C11H11N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350084 SCANS=28545 54.050301 29.0 57.0336 72.0 59.012798 999.0 67.637604 29.0 68.995003 48.0 71.013 127.0 72.992104 112.0 73.028503 59.0 75.008102 42.0 83.049202 52.0 85.028503 88.0 87.007896 102.0 87.044197 37.0 89.023399 187.0 92.298401 31.0 97.028397 43.0 97.894699 29.0 99.044403 82.0 101.023499 264.0 107.049301 33.0 109.028999 42.0 111.044197 62.0 112.984802 181.0 113.023697 62.0 115.039101 64.0 119.034203 106.0 121.065498 44.0 123.044403 40.0 123.080704 33.0 125.060699 53.0 135.0802 38.0 137.059296 54.0 139.037903 32.0 139.075699 31.0 141.056198 35.0 143.033798 38.0 149.061203 38.0 149.096695 38.0 151.075897 32.0 163.075806 30.0 179.070297 33.0 205.121902 38.0 216.078201 111.0 220.142303 75.0 230.094193 253.0 231.096603 46.0 232.108704 40.0 247.096497 33.0 325.132202 31.0 335.147003 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350085 PEPMASS=253.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 27.9915 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool10_20230523075759:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350085 SCANS=28546 51.264702 39.0 55.609901 42.0 65.134903 34.0 80.663498 38.0 82.324501 46.0 83.157097 31.0 84.006798 35.0 106.815102 36.0 108.989197 43.0 176.035095 87.0 177.037903 261.0 178.040298 170.0 179.042801 339.0 181.066696 48.0 192.061493 128.0 193.064896 96.0 194.066193 255.0 197.060593 59.0 207.084503 90.0 209.059601 51.0 209.091003 190.0 224.996506 96.0 225.054901 132.0 232.9832 110.0 253.050995 999.0 253.078201 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350086 PEPMASS=955.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 794.4463 Da; putative annotation: N/A; putative formula: C43H70O9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092050:Pool1_20230523050905:scan:3348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350086 SCANS=28547 71.012604 401.0 73.028297 190.0 75.007698 257.0 85.028397 262.0 89.023399 158.0 91.017303 113.0 98.435204 136.0 99.007698 191.0 101.023201 414.0 113.023201 292.0 136.474899 127.0 143.034607 161.0 165.849899 142.0 199.484299 122.0 203.298492 139.0 205.070297 138.0 217.144501 137.0 220.362106 572.0 239.591797 125.0 829.902588 142.0 955.487183 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350087 PEPMASS=939.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 760.336 Da; putative annotation: N/A; putative formula: C45H48N2O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350087 SCANS=28548 50.929798 105.0 59.0131 999.0 71.013199 800.0 71.203598 105.0 71.998199 134.0 72.992599 139.0 73.028702 296.0 85.028999 442.0 89.023903 520.0 93.701797 118.0 95.013603 151.0 97.029297 172.0 101.024399 776.0 111.4543 140.0 113.0242 720.0 119.034897 303.0 125.023697 205.0 136.643997 129.0 161.045303 182.0 179.056 192.0 185.094299 126.0 221.067093 196.0 391.916809 161.0 426.299713 131.0 446.676605 179.0 451.505096 130.0 638.781677 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350088 PEPMASS=227.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxybenzoic acid (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095318:HC05_Arcopilus:scan:85493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350088 SCANS=28549 70.998802 66.0 71.0131 335.0 71.6409 143.0 72.992798 501.0 73.996498 32.0 81.033203 90.0 83.050301 262.0 89.025299 198.0 93.034698 149.0 99.043098 61.0 107.051498 298.0 109.067497 80.0 110.033302 48.0 111.0438 101.0 111.080498 85.0 120.899399 51.0 121.064499 75.0 122.037598 203.0 123.045197 247.0 124.044403 108.0 125.057701 84.0 125.409103 31.0 130.949005 99.0 135.046005 47.0 137.024796 174.0 137.0625 169.0 139.041 71.0 140.964493 37.0 142.932907 77.0 145.922806 63.0 147.043503 206.0 151.039398 173.0 153.055206 999.0 153.242599 51.0 153.397003 33.0 154.726395 40.0 155.072006 43.0 164.945297 113.0 165.057205 143.0 165.095596 43.0 166.443207 88.0 166.9608 38.0 181.049698 194.0 182.9552 35.0 183.064804 89.0 191.033997 186.0 209.048492 82.0 209.8423 33.0 215.889801 228.0 224.379395 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350089 PEPMASS=788.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 59.963 Da; putative annotation: N/A; putative formula: COS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094760:2022.05.19_Rodrigo_03_NEG_fotoquimica_escuro_controle1_0min:scan:4076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350089 SCANS=28550 158.972504 13.0 267.273193 11.0 281.24881 999.0 282.260101 162.0 283.257996 79.0 340.212585 13.0 341.199493 32.0 446.305603 99.0 464.31601 160.0 464.342712 22.0 465.320709 45.0 466.304993 15.0 728.524719 47.0 728.566406 187.0 728.617004 28.0 730.570374 94.0 788.51947 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350090 PEPMASS=623.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 282.1002 Da; putative annotation: N/A; putative formula: C16H14N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:4888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350090 SCANS=28551 38.045799 36.0 44.999199 36.0 57.029499 36.0 58.0336 36.0 71.012901 36.0 73.027199 83.0 73.780998 36.0 83.0112 41.0 89.021698 124.0 97.027901 83.0 99.042801 36.0 101.0233 227.0 102.052803 207.0 113.021797 41.0 115.040298 83.0 119.0327 83.0 128.034607 166.0 131.036804 36.0 132.031296 36.0 142.612198 36.0 143.032104 124.0 143.4021 36.0 145.618607 36.0 146.044601 999.0 147.212006 36.0 149.656998 36.0 150.319702 36.0 161.040802 767.0 163.286804 36.0 164.191406 36.0 166.685898 36.0 179.054794 331.0 179.248596 36.0 179.830505 36.0 185.1595 36.0 188.949799 36.0 199.039597 36.0 243.049194 36.0 263.079102 124.0 281.084015 41.0 299.088989 36.0 341.109589 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350091 PEPMASS=359.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO00296 Laxapur (delta mass: 119.9802 Da; putative annotation: N/A; putative formula: C3H5OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_503:scan:7793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350091 SCANS=28552 52.845402 73.0 55.926601 56.0 57.364899 67.0 65.002403 67.0 66.538696 72.0 66.794998 86.0 79.393402 69.0 79.437401 72.0 80.458702 66.0 91.018799 134.0 111.242302 69.0 117.790199 71.0 126.317001 66.0 137.594696 65.0 139.055603 95.0 141.035095 108.0 154.042603 217.0 165.0345 194.0 167.050201 212.0 182.037506 999.0 183.045197 161.0 193.030701 94.0 195.045593 341.0 209.024002 131.0 210.032394 198.0 211.040207 576.0 239.037094 82.0 249.722 73.0 356.661591 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350092 PEPMASS=370.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 221.0893 Da; putative annotation: N/A; putative formula: C12H17NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350092 SCANS=28553 54.745998 27.0 58.004299 29.0 58.988602 30.0 59.0121 999.0 69.032799 79.0 71.012199 771.0 73.027702 45.0 74.822304 29.0 75.343102 31.0 85.027802 134.0 89.022797 649.0 100.038498 40.0 101.022797 142.0 113.022903 144.0 126.885902 34.0 131.0336 189.0 149.044006 139.0 166.053207 463.0 168.048492 357.0 191.056198 77.0 310.114502 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350093 PEPMASS=382.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 189.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350093 SCANS=28554 57.033401 166.0 59.0126 797.0 61.987099 124.0 71.012497 455.0 72.991798 325.0 73.028198 117.0 74.0233 91.0 75.007401 415.0 79.956001 275.0 83.023804 91.0 85.028099 852.0 87.007401 219.0 89.023003 177.0 93.033401 121.0 94.9795 204.0 95.012497 165.0 96.958603 115.0 99.007401 374.0 99.9245 806.0 100.924698 92.0 100.932297 291.0 101.023003 124.0 103.002403 163.0 108.020401 100.0 110.034698 158.0 111.007202 79.0 113.023102 851.0 115.002602 87.0 115.919403 881.0 116.919403 106.0 116.927101 640.0 117.018204 106.0 124.005898 89.0 124.990196 112.0 129.018295 95.0 132.904495 153.0 134.036194 999.0 137.022995 87.0 149.059799 125.0 153.040802 242.0 166.017197 228.0 173.044998 237.0 175.025101 112.0 193.0345 149.0 193.049805 675.0 195.051895 187.0 196.0466 187.0 209.117798 126.0 210.956894 230.0 237.150208 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350094 PEPMASS=424.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALICIN (delta mass: 139.0348 Da; putative annotation: N/A; putative formula: CHN9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run941:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350094 SCANS=28555 69.033997 16.0 71.013298 25.0 81.034203 162.0 82.037498 46.0 83.049896 999.0 84.0532 317.0 85.029198 13.0 93.034401 92.0 94.037903 39.0 109.029503 205.0 110.032898 69.0 111.044998 70.0 112.048698 31.0 113.798103 10.0 121.029503 406.0 122.032799 183.0 122.041199 16.0 123.045197 675.0 124.048401 316.0 127.040001 12.0 134.459106 10.0 137.024399 205.0 138.028 101.0 155.035004 363.0 156.038696 183.0 161.044601 20.0 176.741196 12.0 190.128601 11.0 241.050201 13.0 424.133087 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350095 PEPMASS=633.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:3 (delta mass: 74.0313 Da; putative annotation: N/A; putative formula: C2H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:23532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350095 SCANS=28556 279.2323 999.0 280.235901 46.0 281.251099 206.0 295.236298 61.0 297.247101 231.0 298.244202 19.0 319.230103 19.0 445.363495 69.0 559.479126 136.0 613.307983 68.0 632.953125 41.0 633.374023 27.0 633.414795 82.0 633.445984 185.0 633.469482 172.0 633.49231 14.0 633.539124 41.0 633.588806 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350096 PEPMASS=573.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 394.3596 Da; putative annotation: N/A; putative formula: C29H46) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:22567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350096 SCANS=28557 59.0168 999.0 59.032101 121.0 71.016197 477.0 73.029503 309.0 83.015099 164.0 85.029602 155.0 89.024597 775.0 89.035698 173.0 95.015099 25.0 101.024002 724.0 113.024803 576.0 119.033302 450.0 161.045105 131.0 275.1987 43.0 279.217712 129.0 279.240112 733.0 304.258301 45.0 311.223785 341.0 573.378296 62.0 573.403625 309.0 573.448303 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350097 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzophenone-2 (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350097 SCANS=28558 74.9897 35.0 78.957703 76.0 88.039001 81.0 91.801697 52.0 109.0159 59.0 109.028297 999.0 109.035896 42.0 116.070396 96.0 121.028397 47.0 128.034195 244.0 128.070404 62.0 129.054306 54.0 130.086304 112.0 135.044006 51.0 145.028702 76.0 146.036102 42.0 147.044495 163.0 151.037796 35.0 152.106903 32.0 159.044205 62.0 160.051498 36.0 161.023499 32.0 166.0858 39.0 173.023407 40.0 174.031296 83.0 175.039307 946.0 179.035095 51.0 201.018295 89.0 201.123993 120.0 203.070694 66.0 210.076797 35.0 218.022003 31.0 219.030106 40.0 221.081604 61.0 239.071594 50.0 244.860901 42.0 247.061295 232.0 249.055893 43.0 250.064499 61.0 265.050995 43.0 266.059113 50.0 267.066498 268.0 283.061096 55.0 298.048004 202.0 310.809387 28.0 311.057098 178.0 311.089996 43.0 313.073395 28.0 357.098297 82.0 357.136993 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350098 PEPMASS=607.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 428.3638 Da; putative annotation: N/A; putative formula: C25H44N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097163_n:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350098 SCANS=28559 59.012402 907.0 69.724297 125.0 71.0121 540.0 72.9916 711.0 77.017799 125.0 82.445999 114.0 89.022903 999.0 101.022903 444.0 112.984001 408.0 113.023102 286.0 115.486397 130.0 119.0336 324.0 161.008698 146.0 171.101501 176.0 179.054596 187.0 193.462997 144.0 197.913895 133.0 209.657104 140.0 291.196411 624.0 297.243011 303.0 309.206512 434.0 450.5802 173.0 591.491089 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350099 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350099 SCANS=28560 59.012699 253.0 69.033501 124.0 71.012604 246.0 72.991997 419.0 73.028297 245.0 75.007698 253.0 85.028397 182.0 87.007698 392.0 87.044098 134.0 88.854103 111.0 89.023499 104.0 95.0495 131.0 97.028702 150.0 99.043999 198.0 101.0233 157.0 109.028397 139.0 111.044296 229.0 113.023102 129.0 113.059502 116.0 125.0597 151.0 139.076904 151.0 150.055893 111.0 220.157394 492.0 220.183304 276.0 234.718994 150.0 289.122589 187.0 315.107788 187.0 333.116394 999.0 333.152802 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350100 PEPMASS=1203.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385446-01![(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate (delta mass: 602.1602 Da; putative annotation: N/A; putative formula: C38H18N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C11_RC11_01_2988:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350100 SCANS=28561 141.020706 87.0 159.048294 13.0 183.045898 112.0 199.037796 12.0 201.055893 238.0 227.036896 999.0 228.0383 68.0 245.047699 399.0 246.049194 13.0 287.058899 22.0 317.07309 11.0 601.159485 107.0 602.156921 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350101 PEPMASS=448.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 269.1113 Da; putative annotation: N/A; putative formula: C9H19NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_AB8_10L_TP2_3:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350101 SCANS=28562 57.9823 61.0 59.013401 142.0 70.4646 65.0 71.014 231.0 72.009201 110.0 89.024399 378.0 92.694298 70.0 101.024498 184.0 104.035301 773.0 113.0243 134.0 119.034798 142.0 179.056503 190.0 193.828705 84.0 223.397293 90.0 343.124512 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350102 PEPMASS=290.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 43.9788 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_20NEG:scan:5460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350102 SCANS=28563 50.282902 118.0 51.785702 131.0 55.929298 130.0 70.8424 104.0 75.700897 116.0 79.958 112.0 85.105103 113.0 91.134903 111.0 96.938698 101.0 96.960701 127.0 99.115898 101.0 106.367699 103.0 156.827393 132.0 182.061905 188.0 210.058395 999.0 228.024597 126.0 246.034393 182.0 270.722809 110.0 289.621399 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350103 PEPMASS=821.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 644.2916 Da; putative annotation: N/A; putative formula: C29H40N8O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_1:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350103 SCANS=28564 57.0336 76.0 59.012798 282.0 69.452103 61.0 71.012901 999.0 73.028397 92.0 77.232597 63.0 85.028503 187.0 91.737701 64.0 97.028297 65.0 99.0075 183.0 109.028702 743.0 111.044197 95.0 124.016701 77.0 125.023697 64.0 126.030998 72.0 126.904198 268.0 127.038803 104.0 129.018799 452.0 137.023804 75.0 140.309494 69.0 154.0271 148.0 158.267303 62.0 159.029495 117.0 169.050507 330.0 191.054993 69.0 201.076294 86.0 220.141998 62.0 222.715103 98.0 299.614014 78.0 357.495209 64.0 358.738892 60.0 446.902496 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350104 PEPMASS=237.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 56.0624 Da; putative annotation: N/A; putative formula: C4H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_03860:scan:4214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350104 SCANS=28565 57.034 49.0 59.013401 630.0 71.013496 37.0 71.049797 19.0 83.049797 24.0 85.029404 27.0 95.050102 38.0 97.065804 66.0 107.050301 21.0 109.065804 35.0 121.066002 57.0 123.045097 30.0 123.081596 49.0 125.0606 21.0 134.037201 33.0 135.045395 31.0 135.081497 30.0 137.060593 34.0 137.097107 49.0 139.076202 23.0 149.060806 125.0 149.097107 172.0 151.039902 19.0 151.0513 56.0 151.076508 64.0 163.039993 107.0 163.076508 27.0 165.055298 31.0 165.092102 215.0 175.039795 27.0 175.048004 22.0 175.076294 39.0 175.1129 102.0 177.092102 75.0 178.026901 26.0 179.071198 41.0 191.107697 22.0 193.014099 20.0 193.050507 124.0 193.061005 28.0 193.087006 210.0 193.097198 25.0 193.123199 247.0 219.064499 25.0 219.1026 43.0 237.0392 63.0 237.076599 229.0 237.091095 53.0 237.113205 999.0 237.149597 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350105 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350105 SCANS=28566 57.0336 305.0 59.012901 376.0 71.012604 240.0 72.992104 273.0 73.028503 307.0 85.0289 172.0 87.007599 999.0 87.0438 166.0 89.023399 213.0 95.0494 135.0 97.064903 220.0 99.0439 205.0 111.008202 145.0 111.044098 177.0 113.059998 174.0 117.019798 112.0 125.999901 109.0 127.039299 441.0 139.074799 132.0 141.055099 153.0 145.049896 187.0 159.064606 132.0 220.426895 194.0 220.452194 294.0 227.091095 187.0 229.071106 167.0 231.087097 293.0 271.082397 168.0 289.093109 502.0 289.130005 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350106 PEPMASS=663.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Di-O-galloylquinic acid (delta mass: 168.0053 Da; putative annotation: N/A; putative formula: C7H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:7304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350106 SCANS=28567 52.197899 69.0 58.7341 81.0 59.013199 73.0 65.981796 88.0 71.909401 95.0 80.616699 88.0 82.186096 79.0 89.023697 97.0 91.9132 116.0 123.008797 255.0 124.508904 94.0 125.024101 519.0 130.517303 86.0 151.003494 638.0 166.998306 146.0 167.921997 103.0 169.014008 999.0 170.017303 113.0 173.045593 284.0 191.035004 112.0 191.056305 134.0 197.008499 113.0 199.025406 141.0 200.992996 90.0 203.035095 97.0 217.014801 140.0 229.014206 209.0 229.502502 101.0 231.030304 107.0 247.024506 205.0 260.328888 128.0 270.987915 117.0 273.004089 227.0 275.019501 281.0 287.783997 101.0 298.983398 412.0 300.998108 541.0 302.002502 152.0 623.242615 104.0 640.642517 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350107 PEPMASS=597.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 121.9995 Da; putative annotation: N/A; putative formula: H3N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:10684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350107 SCANS=28568 57.687901 74.0 59.013199 222.0 63.683399 71.0 63.6912 88.0 68.570198 74.0 68.859596 72.0 70.691803 89.0 71.013397 155.0 72.653198 90.0 77.6054 87.0 78.895103 103.0 80.4972 78.0 80.694702 106.0 80.806 72.0 83.049896 377.0 85.755402 85.0 89.0242 312.0 91.914101 168.0 92.8797 73.0 93.931396 79.0 97.029404 95.0 112.985603 101.0 123.009003 756.0 133.414398 83.0 139.003098 116.0 141.019302 181.0 145.210907 92.0 151.003494 999.0 169.014206 204.0 174.9561 109.0 189.091995 761.0 190.095398 148.0 223.988007 102.0 241.036102 145.0 276.289398 101.0 295.133789 224.0 301.056885 162.0 399.931091 98.0 403.274689 84.0 440.602386 92.0 447.145111 531.0 448.150085 124.0 454.412903 94.0 555.330872 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350108 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 154.0993 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C7:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350108 SCANS=28569 57.033798 145.0 59.013199 999.0 67.629601 67.0 71.013397 310.0 72.099297 63.0 73.028999 129.0 75.008499 162.0 81.034401 84.0 85.029198 151.0 87.008698 143.0 89.0243 532.0 91.916702 86.0 99.045197 295.0 101.024498 161.0 111.081802 80.0 113.024803 122.0 113.061096 77.0 115.040199 141.0 119.034897 92.0 121.065697 78.0 125.060997 215.0 125.097298 147.0 137.060104 79.0 143.107697 90.0 145.051193 87.0 152.069702 79.0 159.102707 303.0 171.102707 152.0 173.082001 172.0 179.108002 185.0 185.1185 726.0 187.097305 104.0 197.118393 369.0 198.629501 76.0 199.098297 156.0 201.113495 246.0 209.080002 253.0 212.233002 76.0 215.130096 86.0 223.098007 299.0 229.072601 75.0 241.1091 303.0 243.161499 76.0 257.140015 90.0 273.076508 365.0 283.154388 90.0 285.077606 222.0 285.135101 185.0 303.147491 120.0 303.18219 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350109 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 58.0414 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:3641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350109 SCANS=28570 92.028801 144.0 93.040298 72.0 107.014198 39.0 108.0261 409.0 108.040901 156.0 109.028198 39.0 109.979401 39.0 135.043106 44.0 136.014801 284.0 137.024002 198.0 160.845001 999.0 163.034698 311.0 180.047394 853.0 195.047897 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350110 PEPMASS=301.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,5,6-trimethylbenzoic acid (delta mass: 106.0415 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350110 SCANS=28571 43.019001 16.0 57.034801 16.0 59.014198 54.0 73.0298 38.0 74.024902 16.0 78.959099 130.0 79.957703 47.0 80.965401 129.0 86.0252 19.0 93.034599 68.0 97.0662 27.0 107.050301 75.0 109.0299 51.0 110.958504 26.0 119.050499 47.0 121.030098 59.0 122.036903 35.0 123.0457 69.0 133.066498 26.0 135.081604 124.0 141.093002 19.0 147.047501 16.0 149.024307 16.0 149.061005 18.0 161.062302 190.0 169.064102 17.0 182.083298 18.0 195.081894 117.0 197.060806 238.0 198.068695 309.0 199.076004 172.0 211.076004 99.0 212.084305 214.0 213.092407 412.0 221.192398 18.0 227.128799 57.0 239.166306 37.0 241.086594 19.0 241.143799 20.0 243.077301 99.0 257.080688 258.0 257.11911 999.0 258.121185 47.0 265.183807 19.0 283.100891 139.0 283.149689 24.0 300.791687 17.0 301.11911 859.0 301.166504 309.0 301.207611 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350111 PEPMASS=743.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 216.0634 Da; putative annotation: N/A; putative formula: C9H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350111 SCANS=28572 83.050102 68.0 93.034599 59.0 95.050301 22.0 109.029503 42.0 111.045197 105.0 112.985703 507.0 121.029503 999.0 123.045197 297.0 133.065903 38.0 137.024506 369.0 139.0401 47.0 147.911804 22.0 147.921295 30.0 150.032303 299.0 151.0401 80.0 155.035004 42.0 159.066498 20.0 159.081604 76.0 169.050797 36.0 169.065994 58.0 175.076706 21.0 180.973099 333.0 185.060806 38.0 187.061203 354.0 187.076508 237.0 202.078796 410.0 203.071396 54.0 205.087097 28.0 211.061096 35.0 213.055695 181.0 219.102493 68.0 231.066193 81.0 235.097702 229.0 263.092499 243.0 281.103607 20.0 297.097809 29.0 307.082397 287.0 387.108795 24.0 389.124298 162.0 447.052094 25.0 509.145508 43.0 513.098816 26.0 527.155823 99.0 575.177673 22.0 585.083984 22.0 603.171326 55.0 621.197571 529.0 651.130981 36.0 665.186707 123.0 697.212891 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350112 PEPMASS=1572.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LSTa (delta mass: 575.5565 Da; putative annotation: N/A; putative formula: C38H74NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SFG-WM_n:scan:4608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350112 SCANS=28573 78.957603 90.0 83.012802 93.0 87.007896 768.0 89.023399 92.0 101.023399 127.0 109.485603 61.0 112.039398 117.0 113.023399 163.0 117.085899 64.0 126.055 112.0 129.114594 67.0 142.0495 145.0 147.132904 68.0 152.994995 343.0 154.0495 264.0 180.723007 68.0 181.040604 63.0 281.247986 922.0 290.087402 999.0 291.09079 188.0 305.0242 207.0 305.065002 120.0 314.330994 65.0 371.079102 73.0 417.240295 405.0 435.250885 133.0 531.330627 91.0 592.562195 78.0 699.487 127.0 730.572083 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350113 PEPMASS=331.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G6:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350113 SCANS=28574 57.034 89.0 60.068401 43.0 73.028999 251.0 107.050201 196.0 121.029404 91.0 125.097397 226.0 135.0457 62.0 145.065598 875.0 149.060898 999.0 149.071793 101.0 157.895905 55.0 163.076508 151.0 187.097504 471.0 223.098404 222.0 224.101593 65.0 313.145386 122.0 331.153015 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350114 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 112.0523 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:5780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350114 SCANS=28575 51.347401 89.0 56.263802 101.0 57.4268 108.0 59.013 987.0 71.0131 849.0 73.028801 238.0 73.387497 140.0 77.102898 116.0 77.387001 110.0 80.995003 122.0 81.686203 124.0 83.298103 114.0 85.028999 431.0 86.1838 137.0 89.023903 790.0 91.9132 345.0 95.506104 116.0 97.827698 109.0 101.024002 999.0 113.0243 552.0 114.110703 121.0 119.034798 286.0 123.332901 124.0 125.128899 128.0 130.087204 148.0 161.0457 142.0 162.968994 130.0 280.191895 128.0 286.779205 129.0 291.108704 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350115 PEPMASS=136.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Creatinine; LC-tDDA; CE30 (delta mass: 23.9988 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A4_Hilic_neg:scan:5113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350115 SCANS=28576 64.017998 140.0 65.014 999.0 65.998398 548.0 66.011803 142.0 66.031097 18.0 66.037903 18.0 67.030602 705.0 68.014 325.0 69.009804 109.0 77.018097 77.0 79.032402 350.0 81.008797 59.0 82.028397 198.0 83.023399 60.0 89.018303 62.0 90.0131 31.0 91.031197 104.0 93.018097 95.0 94.034897 170.0 95.027496 192.0 96.033997 321.0 105.0289 45.0 106.0383 270.0 108.021301 114.0 108.0541 23.0 109.004097 46.0 109.0383 548.0 109.051102 137.0 118.035004 119.0 121.028297 168.0 133.998093 51.0 135.970306 370.0 136.010498 268.0 136.022293 127.0 136.051804 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350116 PEPMASS=1339.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl (3Z)-2-(.beta.-D-glucopyranosyloxy)-4-(2-(2-(4-hydroxyphenyl)ethoxy)-2-oxoethyl)-3-(2-(((2E)-3-phenylprop-2-enoyl)oxy)ethylidene)-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 670.2423 Da; putative annotation: N/A; putative formula: C39H42O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A5_RA5_01_8467:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350116 SCANS=28577 101.024101 37.0 103.055603 14.0 111.007896 33.0 119.050003 36.0 121.027802 18.0 127.041 46.0 137.059692 26.0 143.031799 11.0 147.045105 999.0 148.048401 33.0 151.076202 161.0 163.040894 31.0 171.027802 16.0 177.059799 10.0 179.035294 87.0 187.080597 12.0 189.018402 27.0 195.066696 149.0 215.071106 69.0 239.054794 15.0 257.080902 12.0 291.087891 532.0 292.093292 25.0 315.124786 207.0 316.135712 32.0 327.086487 17.0 359.114288 176.0 360.1185 33.0 405.132507 112.0 406.143585 11.0 507.170593 148.0 508.164703 29.0 669.220276 106.0 670.223389 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350117 PEPMASS=687.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 346.4197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:4919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350117 SCANS=28578 44.9958 74.0 61.017799 25.0 71.013397 50.0 73.028999 25.0 74.031601 50.0 81.026299 25.0 83.0131 25.0 84.041901 25.0 89.024902 99.0 90.026199 50.0 97.029999 99.0 98.034897 25.0 99.040703 25.0 101.025398 172.0 102.025101 50.0 103.031197 50.0 113.021103 50.0 114.028801 25.0 115.047096 25.0 116.044098 50.0 117.0439 25.0 119.031898 99.0 121.0382 50.0 125.016098 25.0 131.032806 25.0 143.034607 196.0 144.038101 74.0 145.0401 74.0 146.035294 50.0 150.041595 25.0 160.546295 25.0 161.039993 999.0 162.049194 294.0 163.047195 320.0 164.048294 74.0 165.048798 25.0 179.054001 482.0 180.059601 291.0 181.062393 227.0 182.064102 50.0 263.087189 74.0 264.093506 50.0 265.087891 74.0 282.087708 50.0 283.098785 25.0 341.116486 50.0 342.116486 74.0 343.115387 74.0 344.110596 25.0 345.130707 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350118 PEPMASS=771.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 578.5296 Da; putative annotation: N/A; putative formula: C38H66N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350118 SCANS=28579 55.5495 23.0 59.012798 167.0 65.492203 21.0 71.012802 327.0 72.992104 225.0 73.694901 22.0 73.706703 30.0 73.756104 24.0 73.848198 22.0 75.007698 58.0 85.028503 232.0 87.007599 112.0 89.023399 93.0 92.206902 21.0 99.022499 22.0 101.023499 46.0 103.002602 22.0 103.072601 27.0 113.018997 43.0 113.023399 405.0 116.359802 24.0 117.018097 30.0 117.229103 21.0 124.125198 21.0 131.034393 24.0 133.013504 145.0 153.015793 31.0 154.995499 530.0 155.999496 22.0 171.101807 24.0 193.034805 54.0 197.190506 42.0 215.017197 98.0 253.093201 123.0 254.096405 29.0 255.233093 999.0 255.248703 34.0 256.236511 110.0 279.234314 43.0 295.22821 57.0 297.243805 964.0 298.246399 102.0 303.497101 45.0 348.072693 21.0 616.575073 21.0 691.841919 23.0 702.517517 135.0 703.523499 63.0 724.498474 137.0 725.502014 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350119 PEPMASS=243.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 57.0239 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_fullscan1_neg:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350119 SCANS=28580 74.023903 55.0 74.0242 98.0 74.024498 135.0 74.024803 111.0 74.025101 65.0 79.956802 50.0 79.957199 68.0 79.957497 56.0 100.002701 59.0 100.003098 179.0 100.003601 308.0 100.004097 400.0 100.004501 311.0 100.004997 182.0 100.005501 60.0 116.049202 46.0 116.049797 95.0 116.050301 146.0 116.050903 142.0 116.051498 90.0 116.052101 42.0 123.044998 38.0 140.049896 40.0 140.050705 59.0 140.051407 54.0 142.063202 46.0 142.063995 195.0 142.064804 509.0 142.065598 847.0 142.066406 999.0 142.0672 719.0 142.067993 399.0 142.068802 130.0 142.069595 43.0 163.058304 67.0 163.059296 96.0 163.060303 85.0 163.061203 52.0 168.044205 52.0 168.045303 75.0 168.046295 64.0 199.085495 81.0 199.086807 135.0 199.088104 158.0 199.089401 113.0 199.090805 62.0 243.014694 38.0 243.016495 46.0 243.122498 42.0 243.124298 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350120 PEPMASS=331.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 62.0723 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350120 SCANS=28581 50.676601 16.0 52.294701 16.0 53.753101 17.0 54.5522 14.0 59.0135 121.0 59.618698 21.0 71.013702 165.0 72.992798 70.0 75.008698 395.0 79.957199 26.0 85.029404 294.0 87.008598 99.0 89.0242 72.0 92.064697 27.0 95.013702 65.0 95.5467 22.0 99.008698 79.0 99.081596 59.0 101.024498 45.0 103.0037 52.0 106.790398 20.0 108.365601 30.0 113.024399 583.0 113.030296 13.0 115.003601 26.0 115.512299 24.0 117.019096 69.0 129.019394 55.0 135.045898 27.0 145.061005 29.0 155.071198 125.0 175.024796 125.0 175.040207 139.0 177.092407 23.0 186.844604 26.0 193.035904 64.0 206.3647 22.0 213.113693 32.0 243.957397 24.0 251.055695 157.0 251.093002 53.0 309.315186 29.0 331.046997 66.0 331.122803 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350121 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 176.0207 Da; putative annotation: N/A; putative formula: C2H5N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350121 SCANS=28582 123.0597 24.0 145.154602 13.0 157.034195 12.0 163.081299 109.0 174.981506 592.0 176.0383 13.0 193.072693 20.0 207.075897 88.0 224.187195 24.0 225.062393 999.0 226.134399 12.0 383.139099 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350122 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 11.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Serum-1:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350122 SCANS=28583 58.0075 73.0 58.992298 40.0 59.014099 999.0 61.017399 30.0 68.995796 288.0 71.013901 502.0 84.012802 35.0 85.028603 46.0 88.043701 72.0 89.023804 658.0 99.007698 50.0 101.024696 266.0 102.055801 95.0 113.025703 228.0 114.029198 54.0 116.033203 54.0 116.973099 136.0 118.052399 123.0 118.970299 41.0 119.034401 227.0 123.007202 42.0 124.005203 84.0 127.003601 106.0 127.0504 71.0 128.036102 877.0 128.997498 322.0 129.040802 114.0 131.084 707.0 132.081894 224.0 141.011307 45.0 146.982407 69.0 148.968506 31.0 149.011597 62.0 149.042603 31.0 151.044693 124.0 152.001495 78.0 152.035507 311.0 157.035095 95.0 157.124603 261.0 161.045807 104.0 162.955902 32.0 163.060394 64.0 164.039703 65.0 166.047699 49.0 166.992996 195.0 167.039993 49.0 168.027298 147.0 169.417603 33.0 171.140396 124.0 173.105896 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350123 PEPMASS=293.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 134.0578 Da; putative annotation: N/A; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350123 SCANS=28584 57.033298 98.0 59.012299 78.0 65.200897 55.0 69.211403 491.0 71.012497 175.0 73.028397 77.0 84.575897 61.0 85.028297 225.0 96.780701 205.0 99.043701 371.0 107.048698 93.0 108.020203 227.0 113.059402 999.0 122.036201 65.0 123.0439 310.0 125.059402 339.0 130.025497 711.0 130.033493 86.0 131.0336 268.0 134.035995 503.0 135.044006 188.0 144.037994 63.0 144.769501 76.0 147.043701 131.0 148.051193 326.0 149.059204 440.0 150.418594 64.0 159.044006 103.0 162.0672 71.0 168.233093 60.0 169.049805 137.0 187.0392 76.0 194.082001 188.0 198.924301 65.0 215.070999 144.0 216.078201 172.0 231.1017 430.0 249.113007 657.0 275.092499 130.0 293.069794 121.0 293.102997 732.0 293.213898 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350124 PEPMASS=1035.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 532.1644 Da; putative annotation: N/A; putative formula: C22H33N2O9PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350124 SCANS=28585 143.034607 107.0 161.039795 239.0 161.041702 505.0 161.043594 781.0 161.045593 756.0 161.047501 479.0 161.0495 222.0 179.0504 167.0 179.052704 293.0 179.054993 391.0 179.057205 317.0 179.059494 187.0 221.063004 121.0 221.066193 155.0 221.069305 146.0 221.072403 102.0 281.086792 116.0 281.091309 102.0 341.102997 169.0 341.109009 249.0 341.11499 208.0 341.121002 113.0 383.104889 123.0 383.112 222.0 383.11911 296.0 383.126312 229.0 383.133392 129.0 425.129608 128.0 425.137909 116.0 503.155304 118.0 503.165985 138.0 503.176697 110.0 545.148193 130.0 545.160217 242.0 545.172302 328.0 545.184387 257.0 545.196472 146.0 665.195679 121.0 665.211975 151.0 665.228271 128.0 707.199097 177.0 707.216919 284.0 707.234802 300.0 707.252625 191.0 989.242493 235.0 989.271973 546.0 989.301514 885.0 989.330994 999.0 989.360474 693.0 989.390015 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350125 PEPMASS=345.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 120.0453 Da; putative annotation: N/A; putative formula: C3H9N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d0:scan:3703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350125 SCANS=28586 57.745399 105.0 58.158798 121.0 63.535301 121.0 65.013 244.0 65.701698 119.0 66.008301 399.0 73.453102 141.0 82.039597 124.0 90.008301 131.0 106.039703 999.0 107.035301 284.0 107.042099 134.0 131.035095 246.0 157.051804 145.0 172.0625 193.0 224.6306 131.0 225.090103 152.0 235.068695 168.0 237.088806 184.0 252.100494 176.0 276.105896 138.0 303.111694 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350126 PEPMASS=223.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 9.9044 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Glu_100_tech1-neg:scan:3879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350126 SCANS=28587 141.016403 74.0 161.908798 14.0 165.992798 23.0 176.892395 124.0 178.094696 79.0 179.029602 269.0 180.012695 30.0 181.0392 47.0 192.897705 260.0 194.176193 27.0 195.111694 161.0 196.026993 30.0 197.187393 13.0 200.250793 119.0 201.326202 461.0 204.038193 140.0 204.992996 177.0 206.005096 36.0 207.315002 265.0 208.033798 170.0 211.505096 46.0 213.827393 88.0 222.014008 130.0 222.998703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350127 PEPMASS=357.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 132.0428 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096921_n:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350127 SCANS=28588 57.033001 41.0 59.012402 293.0 61.987 54.0 71.012299 229.0 72.991699 64.0 73.028099 88.0 75.007301 631.0 78.957497 258.0 85.028 151.0 87.007202 113.0 89.022903 257.0 92.926399 275.0 94.923698 492.0 96.920601 148.0 96.958801 281.0 99.007301 133.0 101.023102 262.0 102.955299 44.0 105.018204 47.0 111.007401 67.0 113.023201 174.0 117.018204 40.0 119.033501 98.0 126.903702 351.0 129.018097 363.0 131.033798 63.0 141.018005 84.0 159.029205 151.0 161.0448 55.0 167.019501 159.0 170.882904 95.0 176.899506 360.0 177.040207 97.0 178.897095 76.0 179.055206 81.0 214.861694 93.0 228.841507 40.0 230.838898 178.0 236.857803 114.0 237.061996 42.0 238.854507 39.0 238.881393 49.0 260.882904 286.0 268.357788 39.0 297.085205 54.0 298.846497 44.0 318.842712 45.0 321.085907 39.0 356.811615 43.0 357.104095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350128 PEPMASS=197.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TRICARBALLYLIC ACID (delta mass: 21.9817 Da; putative annotation: N/A; putative formula: C2H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:6631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350128 SCANS=28589 40.994801 46.0 59.009899 232.0 60.971401 40.0 61.995098 40.0 66.033699 40.0 69.032898 805.0 69.736504 40.0 71.009697 139.0 71.6912 40.0 75.119003 40.0 76.969597 46.0 85.025497 93.0 87.042099 999.0 87.805603 40.0 91.014801 40.0 93.039803 40.0 97.986801 46.0 104.989899 93.0 107.002602 40.0 109.012299 40.0 112.675797 40.0 113.022202 139.0 114.998497 40.0 119.016403 139.0 122.014099 40.0 130.634293 40.0 130.984695 46.0 132.008102 40.0 134.999207 93.0 136.934601 46.0 146.944199 40.0 154.941406 46.0 157.012604 185.0 178.976593 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350129 PEPMASS=371.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benzoic acid + 1O, 1MeO, O-Hex (delta mass: 42.012 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350129 SCANS=28590 59.014301 80.0 68.858597 33.0 71.014297 65.0 85.029999 203.0 87.009598 57.0 100.758202 36.0 125.025299 380.0 127.192101 39.0 129.020294 160.0 134.038101 198.0 135.046204 55.0 149.023697 41.0 150.034195 55.0 162.917206 33.0 165.056107 50.0 177.041901 50.0 179.036499 90.0 191.072205 48.0 193.051605 635.0 194.022995 226.0 195.052002 67.0 209.046402 999.0 209.068298 850.0 218.385101 36.0 222.972397 37.0 224.989807 94.0 240.986298 50.0 256.842804 47.0 268.979614 162.0 286.88501 57.0 299.037811 97.0 327.033691 244.0 340.414886 36.0 358.995697 39.0 370.869904 124.0 371.097992 102.0 371.1427 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350130 PEPMASS=202.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-2-methylbenzoic acid (delta mass: 51.0106 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350130 SCANS=28591 61.988201 999.0 64.012901 184.0 65.012604 370.0 65.997398 221.0 66.010399 116.0 68.013702 95.0 72.008698 219.0 82.030098 208.0 89.013 216.0 91.031197 109.0 92.022499 138.0 93.029404 83.0 105.045898 132.0 106.033501 89.0 106.041397 794.0 107.050003 771.0 111.052002 121.0 112.016602 91.0 119.028603 188.0 120.027901 94.0 120.055496 94.0 121.048401 189.0 122.035202 127.0 122.046799 95.0 129.039795 130.0 130.042603 98.0 132.052002 264.0 133.040802 165.0 133.048294 132.0 133.061996 99.0 134.034805 133.0 143.069504 206.0 144.035294 275.0 145.048096 104.0 147.032196 382.0 147.043304 156.0 147.066498 70.0 148.062607 140.0 149.050003 140.0 156.104797 72.0 158.033401 144.0 158.0625 108.0 158.077499 72.0 159.042892 72.0 160.0569 109.0 160.1017 145.0 161.0215 146.0 161.043304 146.0 175.065308 228.0 202.040497 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350131 PEPMASS=797.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 616.3631 Da; putative annotation: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid; putative formula: C35H52O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350131 SCANS=28592 59.0126 295.0 60.069 31.0 71.012604 253.0 73.028099 58.0 85.028 25.0 87.007797 27.0 89.023201 346.0 96.998199 27.0 97.016098 25.0 101.0233 360.0 103.038803 64.0 113.0233 124.0 119.034103 156.0 131.033905 51.0 143.034103 109.0 161.045502 32.0 163.060699 92.0 193.184204 27.0 205.071899 103.0 210.632202 25.0 220.423294 24.0 256.197296 25.0 296.297485 32.0 419.484589 27.0 585.586182 27.0 597.009399 26.0 712.565186 32.0 751.427979 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350132 PEPMASS=244.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETALDEHYDE (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_502:scan:6245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350132 SCANS=28593 55.337399 56.0 61.484798 65.0 63.915298 67.0 64.920097 58.0 66.483299 61.0 66.7062 74.0 67.298698 76.0 74.590698 68.0 81.868797 72.0 89.836197 73.0 108.698898 75.0 128.042404 114.0 128.050903 999.0 130.066696 334.0 156.081802 179.0 157.053604 114.0 158.061401 194.0 172.040604 314.0 172.076797 256.0 232.933594 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350133 PEPMASS=427.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 168.1051 Da; putative annotation: N/A; putative formula: C12H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350133 SCANS=28594 59.012402 30.0 79.955902 110.0 80.585899 15.0 83.085701 15.0 95.951103 20.0 96.958801 999.0 102.295601 16.0 133.780197 15.0 185.117203 53.0 202.221298 15.0 221.085602 19.0 247.063599 25.0 265.0755 119.0 265.099396 21.0 307.084991 231.0 337.0961 50.0 367.106415 82.0 397.20639 17.0 423.380798 16.0 427.127014 983.0 427.187805 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350134 PEPMASS=337.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 176.0215 Da; putative annotation: N/A; putative formula: C10H9O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350134 SCANS=28595 53.936798 67.0 55.018902 178.0 59.013802 251.0 59.925201 71.0 61.5107 80.0 71.014099 428.0 71.965103 91.0 73.029404 183.0 79.006203 85.0 83.014099 116.0 85.029404 214.0 92.398903 78.0 99.009499 82.0 101.024696 999.0 108.759102 70.0 113.025002 93.0 132.283005 72.0 161.045807 172.0 175.056107 369.0 200.854599 78.0 258.935608 83.0 318.057007 81.0 336.833008 81.0 337.068298 741.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350135 PEPMASS=403.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 40.0 eV (delta mass: 61.9792 Da; putative annotation: N/A; putative formula: C4H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T29_Final:scan:5545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350135 SCANS=28596 59.0131 296.0 61.2057 98.0 63.919201 110.0 64.470398 93.0 68.672302 111.0 71.013496 259.0 76.385597 107.0 78.982803 105.0 80.936798 104.0 81.890404 110.0 84.507599 106.0 85.028999 129.0 85.921501 119.0 89.024002 311.0 96.975502 115.0 100.7034 106.0 101.024498 169.0 105.810699 112.0 109.195999 127.0 117.204903 112.0 119.049599 124.0 137.024399 145.0 146.103104 116.0 160.604004 144.0 165.018997 625.0 192.632294 115.0 193.695099 111.0 208.001404 379.0 209.009003 999.0 223.024902 166.0 233.009399 138.0 235.228699 107.0 240.028595 145.0 241.035507 422.0 251.020096 339.0 283.04599 200.0 293.679108 131.0 324.290894 135.0 364.263 114.0 374.3255 155.0 403.087708 282.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350136 PEPMASS=565.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_46_st2a_FR_3h_5ul_ddms2:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350136 SCANS=28597 52.036598 77.0 52.102901 72.0 52.931198 76.0 53.116501 72.0 56.026699 92.0 59.012699 999.0 61.0723 84.0 64.285301 85.0 65.599899 74.0 67.609901 87.0 68.464401 79.0 69.646202 97.0 71.012703 679.0 73.028297 104.0 77.442802 84.0 78.005402 78.0 85.028397 132.0 86.569801 88.0 87.0075 127.0 87.655701 83.0 89.023201 537.0 96.437401 79.0 101.023201 455.0 106.908203 83.0 113.023201 290.0 116.439003 93.0 119.033699 284.0 122.218102 78.0 125.910301 91.0 126.388802 89.0 180.909607 87.0 212.275208 81.0 216.162003 110.0 257.773407 93.0 280.144104 86.0 291.00119 86.0 303.406799 86.0 333.519592 83.0 357.264008 455.0 387.337189 82.0 540.536377 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350137 PEPMASS=368.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 39.0614 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:9217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350137 SCANS=28598 52.683601 10.0 57.033901 44.0 59.877701 11.0 61.610802 11.0 68.8116 10.0 73.0289 14.0 74.385101 13.0 75.843002 11.0 82.629204 12.0 83.098999 12.0 85.773201 13.0 94.094299 13.0 103.209198 13.0 103.659897 13.0 107.560501 11.0 109.029503 29.0 120.3563 14.0 121.029503 67.0 122.033096 22.0 122.377701 14.0 143.910507 12.0 145.616302 14.0 147.020798 12.0 149.060699 78.0 150.064194 19.0 155.907196 12.0 156.039398 13.0 163.076508 15.0 165.055496 137.0 166.059204 24.0 169.425995 16.0 174.320007 13.0 178.530396 12.0 179.071198 248.0 180.074799 72.0 187.096298 14.0 205.050293 13.0 208.5905 14.0 215.617996 13.0 239.164093 12.0 268.874786 16.0 300.326111 13.0 300.984589 14.0 300.99881 999.0 302.002014 111.0 322.980896 59.0 329.139099 165.0 330.1427 63.0 331.145386 31.0 345.264313 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350138 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089762:B2:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350138 SCANS=28599 71.013 95.0 74.960999 40.0 80.9646 11.0 89.948303 15.0 96.959602 15.0 128.972504 20.0 146.961395 47.0 170.987503 20.0 174.956299 37.0 192.115601 17.0 193.159698 100.0 194.162704 12.0 220.147003 266.0 221.1548 801.0 222.1586 60.0 227.201508 20.0 231.1754 15.0 236.105698 999.0 237.109299 85.0 249.186096 41.0 275.16571 51.0 278.106293 61.0 279.110992 14.0 283.191803 19.0 293.178802 125.0 294.181488 11.0 333.122101 14.0 351.132507 29.0 351.218597 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350139 PEPMASS=176.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 27.0104 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350139 SCANS=28600 58.029099 257.0 59.0163 259.0 60.0453 65.0 71.017799 142.0 86.026604 156.0 88.045097 158.0 116.037201 999.0 128.050003 286.0 129.064194 287.0 130.066605 673.0 131.040405 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350140 PEPMASS=615.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 464.0555 Da; putative annotation: N/A; putative formula: C18H17N4O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350140 SCANS=28601 54.191399 53.0 59.013 246.0 60.6646 47.0 71.013199 228.0 71.567802 51.0 76.663696 53.0 78.225502 57.0 78.958504 193.0 81.909203 55.0 84.547401 55.0 84.634903 51.0 85.028999 125.0 85.276497 55.0 87.008301 106.0 89.023903 355.0 89.203201 51.0 91.913002 80.0 91.993797 68.0 96.959702 999.0 96.969299 146.0 101.024101 240.0 110.9851 530.0 113.0242 349.0 119.034798 184.0 144.241806 59.0 151.054993 64.0 161.465897 73.0 190.889603 59.0 293.088013 142.0 317.056 70.0 369.599915 67.0 436.643799 78.0 517.140198 128.0 581.980774 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350141 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 298.012 Da; putative annotation: N/A; putative formula: C7H12N2O7P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:9173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350141 SCANS=28602 52.326 38.0 59.013302 682.0 60.016701 78.0 71.013496 480.0 83.050003 931.0 83.052399 58.0 84.053398 175.0 85.029297 58.0 89.0243 999.0 90.027802 146.0 91.9133 100.0 92.491402 39.0 92.670403 38.0 95.013901 59.0 101.024399 348.0 109.029503 92.0 113.024597 244.0 114.027802 61.0 119.035301 137.0 120.039001 52.0 121.029503 208.0 123.045799 40.0 125.024498 48.0 147.045197 45.0 147.576797 41.0 151.004196 211.0 169.014206 231.0 178.998993 153.0 179.056702 71.0 179.071701 58.0 189.092194 855.0 189.100006 65.0 190.095398 742.0 190.1026 54.0 191.098404 62.0 205.087097 594.0 206.0905 79.0 209.000595 42.0 295.134399 151.0 296.137085 381.0 297.140808 48.0 301.018585 79.0 301.035309 755.0 302.039215 147.0 315.161194 169.0 327.12381 725.0 327.142914 44.0 328.127594 121.0 396.230713 41.0 429.950897 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350142 PEPMASS=455.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 114.0648 Da; putative annotation: N/A; putative formula: C2H6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.40.LWS2_neg:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350142 SCANS=28603 71.013901 30.0 83.014702 21.0 85.029602 164.0 87.008499 31.0 89.025002 107.0 95.013802 31.0 96.959099 32.0 99.006599 36.0 101.024902 278.0 113.024498 503.0 115.029198 25.0 119.035103 60.0 121.030197 40.0 125.024597 32.0 129.019608 64.0 142.026306 28.0 143.035294 101.0 145.050995 26.0 159.029999 73.0 160.0345 20.0 161.045303 999.0 162.047302 32.0 167.035202 57.0 173.045807 24.0 179.056595 58.0 191.059097 24.0 233.0672 413.0 234.068893 47.0 235.079605 35.0 241.089798 22.0 242.089493 20.0 243.0923 21.0 250.070801 69.0 251.076599 471.0 275.077209 216.0 276.082397 40.0 287.073486 25.0 292.082397 20.0 293.085297 20.0 305.088013 210.0 306.09201 39.0 319.140411 70.0 322.09021 66.0 323.099396 174.0 324.100006 51.0 340.101593 179.0 365.134796 23.0 365.172607 85.0 368.091797 26.0 455.179596 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350143 PEPMASS=447.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 80.0689 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14246:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350143 SCANS=28604 61.9884 123.0 96.958801 391.0 96.977501 205.0 113.033401 77.0 116.9272 109.0 117.185898 32.0 117.927696 112.0 148.988205 141.0 160.8983 173.0 173.347504 34.0 174.054794 32.0 194.926407 123.0 208.018494 109.0 214.1586 98.0 221.035904 130.0 222.847305 34.0 238.058197 105.0 240.037506 66.0 240.080093 91.0 254.024994 41.0 265.148712 999.0 265.172913 91.0 265.423309 46.0 266.064087 43.0 266.151489 59.0 266.9711 61.0 267.574188 59.0 274.025604 50.0 278.884399 64.0 280.49469 41.0 297.151611 80.0 314.87149 86.0 330.078003 48.0 338.837311 116.0 357.205292 93.0 359.700897 66.0 367.125092 52.0 378.10379 114.0 402.189087 48.0 406.179291 50.0 409.108612 80.0 412.820709 451.0 412.942596 43.0 413.528412 64.0 413.713806 32.0 413.819 61.0 416.236511 46.0 445.230408 34.0 446.249207 52.0 446.313385 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350144 PEPMASS=545.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 70.011 Da; putative annotation: N/A; putative formula: C2H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350144 SCANS=28605 50.711399 30.0 51.525799 34.0 59.0112 86.0 59.013901 999.0 68.357697 42.0 68.995796 71.0 69.034599 48.0 71.013901 391.0 73.029602 397.0 78.959099 61.0 83.013901 91.0 85.029701 260.0 85.066101 63.0 89.0243 181.0 98.530296 41.0 100.149399 41.0 101.024498 267.0 113.024597 116.0 115.040001 53.0 117.684799 55.0 119.034897 58.0 125.024002 74.0 139.039902 111.0 139.393707 42.0 143.492493 46.0 147.066299 100.0 165.076797 171.0 189.077103 194.0 250.900497 52.0 255.022293 45.0 288.331604 57.0 309.118713 296.0 327.129395 362.0 449.503998 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350145 PEPMASS=359.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 182.0218 Da; putative annotation: N/A; putative formula: C3H3N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350145 SCANS=28606 59.013 155.0 68.997803 77.0 69.034203 139.0 71.013298 122.0 72.9925 179.0 75.008202 90.0 81.034203 93.0 85.028999 153.0 87.008499 999.0 93.034203 126.0 95.013702 95.0 95.049797 60.0 97.029404 123.0 99.008797 418.0 101.0243 206.0 103.003601 66.0 109.029602 198.0 111.008904 106.0 113.024498 89.0 115.003403 149.0 121.029503 75.0 123.008499 111.0 123.044998 101.0 125.0243 234.0 129.019394 110.0 137.024704 95.0 139.003296 66.0 139.039307 65.0 141.018906 62.0 149.023895 94.0 151.039703 163.0 153.018906 141.0 159.029907 68.0 163.0392 68.0 165.019104 69.0 167.034897 97.0 175.024506 201.0 179.035004 65.0 193.014099 163.0 195.029694 69.0 197.045105 164.0 209.045502 181.0 221.009201 91.0 221.045807 79.0 239.019104 62.0 239.056396 251.0 281.065094 72.0 299.04071 507.0 299.075897 142.0 359.062012 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350146 PEPMASS=305.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 115.0277 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350146 SCANS=28607 61.989799 194.0 62.012299 83.0 74.023399 30.0 88.038902 413.0 96.966698 104.0 116.048203 341.0 128.047104 279.0 128.061203 199.0 131.031799 81.0 132.030106 162.0 144.042694 760.0 146.059097 999.0 147.059601 43.0 157.050003 88.0 172.039597 185.0 189.070602 145.0 305.205292 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350147 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 146.058 Da; putative annotation: FUCOSE; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-1-E096_IR002_063:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350147 SCANS=28608 52.0121 96.0 53.4641 85.0 59.012199 999.0 63.370499 107.0 71.012299 530.0 72.263199 107.0 73.027901 180.0 76.385201 98.0 85.028 165.0 87.007103 141.0 89.022797 276.0 101.022903 604.0 117.472198 127.0 136.383102 109.0 136.417801 104.0 152.741699 108.0 163.060104 199.0 167.517593 106.0 202.1521 118.0 235.859299 119.0 280.359589 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350148 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 139.0634 Da; putative annotation: N/A; putative formula: C7H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4097 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350148 SCANS=28609 59.0135 11.0 65.459702 10.0 95.050201 19.0 95.406998 14.0 122.061302 123.0 123.044899 19.0 125.024399 24.0 134.061707 19.0 136.040604 16.0 138.055695 93.0 140.071793 62.0 147.056503 39.0 150.056107 34.0 151.063995 12.0 152.071594 152.0 167.035294 34.0 175.039902 24.0 177.066803 37.0 192.733002 14.0 200.108093 17.0 203.0354 61.0 211.425003 14.0 218.1185 51.0 219.090393 21.0 221.046295 15.0 223.059006 42.0 228.089996 16.0 230.1185 28.0 243.1138 361.0 247.024704 173.0 248.130493 30.0 255.114105 32.0 258.101501 14.0 261.125793 49.0 273.0784 25.0 273.124603 999.0 291.016602 27.0 291.05481 24.0 291.085999 82.0 291.134705 62.0 291.179688 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350149 PEPMASS=299.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2H-Indol-2-one, 1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-, (3Z)- (delta mass: 58.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A5M_Neg_MS2_rep3:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350149 SCANS=28610 147.117706 67.0 148.019608 88.0 149.098007 79.0 151.004593 94.0 151.076904 82.0 151.111603 76.0 158.072906 79.0 161.096405 88.0 162.067703 130.0 163.037003 97.0 164.041504 70.0 165.021393 100.0 165.091904 79.0 170.039703 121.0 172.016006 76.0 179.107803 191.0 181.053696 88.0 183.049103 106.0 188.013 64.0 193.122498 206.0 200.050003 64.0 204.071304 70.0 207.103104 166.0 211.039307 115.0 211.077393 103.0 211.100098 64.0 211.1306 73.0 212.046097 173.0 214.026794 64.0 216.040604 85.0 217.043198 79.0 220.111099 100.0 222.072693 76.0 227.035202 236.0 228.037399 133.0 230.031296 70.0 235.134399 136.0 255.025497 85.0 255.158203 73.0 256.037506 490.0 257.162689 70.0 270.170288 88.0 279.161713 76.0 281.039093 70.0 283.023804 999.0 284.030792 269.0 285.035614 109.0 297.078491 82.0 298.104187 70.0 299.094513 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350150 PEPMASS=721.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 540.3411 Da; putative annotation: N/A; putative formula: C28H48N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_20RF13453_NEG:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350150 SCANS=28611 58.0047 28.0 59.012501 371.0 71.012497 260.0 72.991898 28.0 73.028099 42.0 83.012398 14.0 85.028198 53.0 87.0075 31.0 89.023102 356.0 95.012703 13.0 101.023102 351.0 103.038902 78.0 113.023201 126.0 115.038597 15.0 119.033798 125.0 131.033798 42.0 143.033798 73.0 145.0495 12.0 161.044907 21.0 163.060196 64.0 179.055405 16.0 205.071198 87.0 575.359314 28.0 721.41748 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350151 PEPMASS=306.919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 39.8472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350151 SCANS=28612 59.013302 98.0 68.419998 276.0 71.013603 107.0 72.992798 102.0 73.029297 35.0 75.0084 37.0 78.918701 98.0 80.916702 43.0 80.964996 46.0 83.013702 92.0 85.029404 208.0 87.008698 999.0 88.012299 89.0 89.024399 108.0 96.960197 127.0 97.029602 44.0 99.008797 116.0 101.024498 108.0 103.003799 37.0 110.975899 461.0 112.971703 47.0 112.988197 84.0 113.024597 162.0 125.024498 39.0 128.035599 37.0 129.019608 193.0 131.035004 42.0 142.998596 79.0 143.034897 95.0 146.045807 35.0 167.083099 75.0 174.016998 106.0 188.856903 35.0 189.040604 174.0 190.852798 48.0 193.061707 45.0 219.029999 78.0 219.051193 34.0 219.114502 89.0 238.879196 83.0 249.0616 190.0 263.020813 48.0 263.056091 35.0 263.104309 143.0 307.022095 46.0 307.048187 51.0 307.068115 712.0 307.083801 75.0 307.103302 171.0 307.130188 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350152 PEPMASS=498.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 305.069 Da; putative annotation: N/A; putative formula: C11H19N3OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_I:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350152 SCANS=28613 57.034 37.0 58.005501 48.0 59.013302 127.0 64.969803 24.0 71.013397 330.0 72.021202 24.0 72.992699 762.0 75.0084 153.0 83.013702 29.0 85.029198 202.0 87.008499 86.0 89.0242 89.0 95.013802 48.0 99.008797 57.0 111.008598 35.0 112.016701 126.0 112.985802 42.0 113.024498 287.0 115.004097 35.0 117.019402 24.0 121.029404 28.0 127.003403 34.0 129.019608 32.0 132.081802 17.0 133.014297 275.0 134.097397 28.0 136.985703 54.0 139.001495 60.0 141.001694 106.0 153.017105 87.0 154.996201 999.0 157.0121 72.0 166.996094 64.0 175.024597 21.0 197.006699 293.0 198.059402 831.0 199.0625 26.0 201.022797 32.0 206.973099 23.0 215.017105 29.0 215.056 31.0 233.066696 339.0 264.031006 68.0 290.124298 80.0 300.091187 25.0 321.043701 39.0 322.074188 86.0 378.082001 24.0 454.113892 31.0 498.105011 784.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350153 PEPMASS=811.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 632.3355 Da; putative annotation: N/A; putative formula: C23H44N12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350153 SCANS=28614 59.012901 441.0 61.645802 30.0 67.294098 33.0 71.012901 293.0 71.8787 38.0 73.028503 87.0 85.028503 121.0 89.020798 36.0 89.023598 340.0 95.012703 41.0 101.023598 393.0 102.078598 28.0 103.0392 38.0 111.007797 40.0 113.023598 263.0 119.034103 182.0 128.458694 27.0 129.651993 28.0 131.343903 31.0 143.034302 58.0 157.622498 30.0 159.029205 36.0 161.0448 65.0 183.484299 36.0 201.050705 29.0 203.641998 30.0 209.138107 33.0 286.591888 37.0 303.513611 106.0 371.639008 29.0 467.300903 133.0 546.792114 33.0 629.353699 317.0 738.458984 33.0 775.413208 999.0 811.388672 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350154 PEPMASS=561.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Purifolin (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350154 SCANS=28615 51.1553 51.0 59.012402 107.0 59.68 50.0 63.432201 52.0 65.070198 53.0 68.4263 60.0 107.240997 56.0 112.528801 60.0 122.085899 64.0 164.343399 60.0 287.016815 62.0 297.760498 65.0 315.014496 999.0 316.021606 279.0 324.535706 67.0 330.039093 276.0 331.04541 110.0 357.025696 198.0 372.048706 970.0 373.058105 297.0 443.686096 73.0 519.11377 134.0 561.120422 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350155 PEPMASS=595.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 236.0685 Da; putative annotation: N/A; putative formula: C12H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:10384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350155 SCANS=28616 50.008099 98.0 51.425098 102.0 57.4879 117.0 59.0131 223.0 59.302101 95.0 76.160698 122.0 76.541603 158.0 83.049896 469.0 85.029099 497.0 89.024101 208.0 91.913498 262.0 94.463799 108.0 109.029198 289.0 121.029404 967.0 124.0354 110.0 130.710907 114.0 138.485504 125.0 142.108002 116.0 158.968002 115.0 169.014099 244.0 172.076294 119.0 190.292496 134.0 199.076706 160.0 203.553604 116.0 205.087204 999.0 206.0905 134.0 207.066406 249.0 215.053802 115.0 237.092194 480.0 279.691803 134.0 295.133514 148.0 341.146515 141.0 365.84079 130.0 417.1716 355.0 445.16571 208.0 447.143707 307.0 488.412598 135.0 591.927429 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350156 PEPMASS=354.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-3-carboxylic acid (delta mass: 165.0429 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350156 SCANS=28617 51.663898 12.0 54.504902 13.0 59.012798 25.0 60.646599 12.0 72.992302 21.0 73.028099 21.0 79.746803 16.0 79.956398 68.0 80.964203 52.0 92.049599 44.0 96.959099 24.0 103.8731 15.0 117.0336 999.0 120.044701 59.0 132.747604 14.0 148.039597 218.0 159.044495 23.0 161.023697 694.0 164.034195 92.0 192.029999 98.0 221.544495 57.0 234.159302 17.0 266.083008 120.0 271.906494 17.0 303.157196 15.0 310.07309 66.0 310.108795 14.0 310.177795 24.0 336.154999 19.0 354.065796 86.0 354.106995 22.0 354.162506 52.0 354.200897 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350157 PEPMASS=699.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 33.9999 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:3585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350157 SCANS=28618 51.012501 97.0 52.829102 74.0 59.012402 199.0 68.996803 102.0 70.012802 308.0 71.012604 573.0 85.028198 413.0 87.072098 88.0 89.022903 149.0 95.012604 206.0 96.778999 182.0 104.663597 84.0 113.022903 999.0 123.0438 176.0 143.033493 136.0 148.844406 89.0 151.0383 183.0 161.044098 447.0 179.054596 192.0 235.065002 85.0 330.655487 108.0 335.68219 91.0 345.063904 85.0 565.177917 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350158 PEPMASS=223.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 13.0027 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_C_Geodermatophilaceae_bacterium_URHA0031______Run166:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350158 SCANS=28619 53.745499 18.0 58.690899 21.0 60.806198 20.0 62.874599 19.0 66.246101 21.0 89.484001 28.0 93.033203 172.0 107.048798 124.0 120.043999 281.0 121.047501 48.0 123.0439 33.0 133.028 91.0 134.036301 44.0 135.034195 48.0 135.044006 999.0 136.047195 118.0 136.990707 26.0 148.038895 24.0 162.055405 251.0 163.039902 27.0 163.058701 38.0 174.054703 292.0 175.058105 45.0 192.065903 104.0 204.064896 28.0 218.210999 27.0 222.076996 170.0 223.080902 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350159 PEPMASS=228.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 103.1251 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_0HRS_A_LIPID_017_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350159 SCANS=28620 57.198299 68.0 90.214401 25.0 123.020699 57.0 124.149399 26.0 125.036598 116.0 126.307999 190.0 128.071701 44.0 129.119003 59.0 141.116898 35.0 146.104706 275.0 151.943405 26.0 154.190201 60.0 157.201096 51.0 166.162094 200.0 168.122498 305.0 170.158905 509.0 173.995102 29.0 182.432297 225.0 183.129395 38.0 184.159897 588.0 185.177505 371.0 187.222305 98.0 197.240295 72.0 198.306198 72.0 199.172302 63.0 200.430893 47.0 201.165207 230.0 204.1064 81.0 210.213898 999.0 211.445297 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350160 PEPMASS=649.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 470.1941 Da; putative annotation: N/A; putative formula: C26H30O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350160 SCANS=28621 55.017399 60.0 57.0331 91.0 59.012299 730.0 71.012299 999.0 71.048698 64.0 72.9916 24.0 73.027901 247.0 75.007301 40.0 83.012299 126.0 83.048698 29.0 85.028 423.0 87.007301 57.0 89.022903 361.0 95.012299 134.0 95.048798 17.0 97.027901 62.0 99.007301 128.0 99.0438 19.0 101.022903 782.0 107.048798 56.0 109.064499 24.0 111.043701 26.0 113.022903 468.0 119.033401 120.0 121.064598 20.0 123.0439 26.0 123.0802 19.0 125.022903 20.0 129.017899 24.0 129.054199 47.0 135.080307 28.0 137.095993 26.0 141.091095 24.0 147.080505 22.0 149.0961 18.0 159.028503 51.0 161.044403 98.0 161.095703 45.0 165.090897 166.0 183.102203 22.0 199.112 155.0 209.0811 182.0 227.143494 282.0 245.153702 73.0 285.187012 24.0 341.174896 45.0 347.186188 97.0 443.207306 234.0 605.258179 87.0 649.25061 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350161 PEPMASS=468.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 319.1422 Da; putative annotation: N/A; putative formula: C17H21NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350161 SCANS=28622 50.685299 53.0 59.0121 392.0 61.986599 999.0 71.012199 310.0 73.027702 68.0 89.022697 141.0 101.022903 284.0 113.023598 82.0 113.736504 72.0 115.9189 125.0 131.035507 65.0 139.671997 61.0 158.268402 65.0 160.914398 71.0 351.825714 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350162 PEPMASS=273.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350162 SCANS=28623 53.676601 50.0 53.910702 45.0 57.033798 239.0 59.013302 350.0 69.033798 69.0 71.013397 110.0 71.049599 58.0 72.992798 87.0 73.029099 169.0 75.008003 73.0 83.050003 126.0 85.029198 232.0 87.044899 331.0 97.029404 107.0 97.065697 123.0 99.009201 89.0 99.045403 134.0 101.018501 73.0 101.024399 623.0 101.060097 70.0 109.065903 64.0 111.045097 111.0 111.081596 68.0 113.024803 140.0 113.061203 76.0 115.0401 164.0 116.725502 54.0 123.081497 209.0 125.060799 167.0 131.0354 68.0 139.076996 131.0 155.071396 92.0 159.102997 106.0 171.102707 86.0 173.082199 59.0 175.098297 183.0 211.0979 87.0 229.145203 161.0 273.102814 108.0 273.134613 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350163 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carmoxirole (delta mass: 17.9477 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_105:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350163 SCANS=28624 199.308502 11.0 215.096207 12.0 241.158295 14.0 243.226807 14.0 245.1483 17.0 253.209793 14.0 257.258606 16.0 259.191589 75.0 261.314606 22.0 271.059204 21.0 275.153198 12.0 277.329498 13.0 279.024292 22.0 285.170288 57.0 287.096497 25.0 289.242188 22.0 291.129303 13.0 301.340912 17.0 303.217987 207.0 305.143097 12.0 311.05481 15.0 315.10141 47.0 317.254608 11.0 319.124512 48.0 322.877991 19.0 327.171692 11.0 329.123688 128.0 333.143707 13.0 345.281708 36.0 346.520386 25.0 347.131592 999.0 355.166412 59.0 359.082092 59.0 363.261505 11.0 368.754791 15.0 373.19101 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350164 PEPMASS=529.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 336.1438 Da; putative annotation: N/A; putative formula: C16H32O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep1:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350164 SCANS=28625 52.245998 130.0 55.9132 132.0 59.013 317.0 59.968399 124.0 61.9422 125.0 65.311302 106.0 69.333 115.0 69.353798 125.0 71.0131 272.0 72.9925 222.0 75.008003 240.0 78.958397 205.0 80.964401 116.0 83.013298 202.0 85.0289 438.0 85.4552 106.0 87.008102 190.0 89.023804 250.0 96.959602 218.0 97.919899 132.0 101.023598 293.0 102.094902 131.0 103.002998 417.0 111.008301 148.0 113.023499 831.0 125.060997 111.0 127.252998 117.0 128.972397 101.0 142.026703 112.0 152.914703 114.0 193.034897 135.0 219.054306 351.0 235.217102 106.0 283.642914 113.0 303.367706 578.0 510.972992 137.0 529.138489 391.0 529.177917 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350165 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 48.0515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:9998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350165 SCANS=28626 54.145699 130.0 54.533401 149.0 56.706001 140.0 59.013199 999.0 60.074402 147.0 62.4617 131.0 63.936199 147.0 66.940002 144.0 67.088898 139.0 67.140701 133.0 71.013397 248.0 72.992897 153.0 73.3022 175.0 74.275398 180.0 76.693497 177.0 77.260399 149.0 77.613297 150.0 89.024101 377.0 90.718002 173.0 101.024399 388.0 103.829399 167.0 112.985497 262.0 125.0242 235.0 129.994202 167.0 141.871994 158.0 149.023804 191.0 150.032303 402.0 164.571106 163.0 165.055801 513.0 169.014297 967.0 179.463806 181.0 195.066605 502.0 195.898697 186.0 241.255997 178.0 243.941803 160.0 267.312286 188.0 267.514404 185.0 353.649506 176.0 364.912811 238.0 437.596893 205.0 475.196899 751.0 476.201691 244.0 503.166595 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350166 PEPMASS=533.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 3-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate (delta mass: 142.0802 Da; putative annotation: N/A; putative formula: C8H14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096898_n:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350166 SCANS=28627 53.110802 18.0 58.4431 19.0 78.957397 94.0 83.012199 30.0 85.431198 20.0 91.640404 21.0 96.958702 190.0 96.968399 102.0 111.943199 21.0 127.049896 299.0 128.033997 22.0 142.0495 207.0 145.060699 62.0 159.076706 58.0 181.060699 60.0 216.098999 24.0 226.121506 23.0 267.846405 25.0 270.110107 49.0 288.120087 999.0 432.873199 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350167 PEPMASS=500.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Clavulanic acid (delta mass: 302.1741 Da; putative annotation: N/A; putative formula: C16H22N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350167 SCANS=28628 71.048698 23.0 74.023201 23.0 81.033096 44.0 82.028297 174.0 82.952599 157.0 84.949699 46.0 85.028 23.0 86.0233 16.0 92.049004 26.0 94.028503 37.0 98.023102 16.0 101.022903 717.0 107.036301 23.0 108.043999 391.0 109.015198 16.0 109.064301 18.0 110.0233 20.0 110.0597 22.0 110.983803 22.0 111.080101 999.0 112.038902 97.0 114.054802 22.0 116.070396 39.0 124.039299 44.0 126.018303 23.0 126.054703 20.0 126.903801 14.0 127.074699 13.0 128.033997 17.0 130.085999 64.0 136.039093 465.0 137.042496 18.0 143.117203 18.0 151.111496 60.0 155.044693 14.0 166.086197 15.0 169.097 20.0 169.133606 13.0 173.080902 29.0 182.080704 22.0 185.164795 15.0 198.039902 69.0 210.076401 13.0 239.165207 38.0 257.114105 76.0 269.113495 47.0 301.085297 15.0 301.138794 20.0 301.169495 141.0 500.268707 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350168 PEPMASS=993.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 814.3253 Da; putative annotation: N/A; putative formula: C51H46N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_18:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350168 SCANS=28629 59.012501 105.0 69.033096 12.0 71.012398 169.0 72.9916 14.0 73.028297 19.0 81.033203 20.0 83.012398 59.0 85.028099 37.0 87.007301 70.0 89.023003 147.0 95.012703 26.0 97.028297 32.0 99.007401 26.0 99.0438 999.0 101.023003 198.0 113.023201 191.0 113.059502 65.0 119.033699 64.0 125.0233 152.0 130.769104 11.0 131.033493 25.0 139.039307 12.0 141.054993 44.0 143.0336 116.0 155.033096 14.0 161.044601 94.0 165.054596 12.0 167.033096 13.0 179.055405 88.0 203.056198 40.0 221.065399 34.0 225.074905 10.0 231.052002 18.0 245.066193 25.0 287.077393 14.0 303.109406 23.0 305.086609 29.0 323.098694 26.0 467.139801 29.0 567.19519 12.0 611.185608 21.0 673.959717 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350169 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_3:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350169 SCANS=28630 65.0382 19.0 91.017502 17.0 109.028198 681.0 121.028297 12.0 123.007599 72.0 123.043999 23.0 133.028305 54.0 135.007507 60.0 135.043793 13.0 136.015701 19.0 137.023499 37.0 149.023193 26.0 153.018402 52.0 163.002808 149.0 165.018204 17.0 199.075607 23.0 225.054901 30.0 227.071304 77.0 243.066299 999.0 271.061615 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350170 PEPMASS=737.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 562.4111 Da; putative annotation: N/A; putative formula: C29H59N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350170 SCANS=28631 55.179001 66.0 55.383099 61.0 57.0341 123.0 59.013699 845.0 71.013901 685.0 72.992897 116.0 75.008698 355.0 85.029602 999.0 87.008698 359.0 89.024498 299.0 95.013802 86.0 99.008797 507.0 104.469398 61.0 113.0243 886.0 115.003899 72.0 116.899696 65.0 117.019402 151.0 149.103806 74.0 175.025406 71.0 201.163696 72.0 361.347687 150.0 370.842712 84.0 403.357697 957.0 404.361694 140.0 439.976105 82.0 533.497803 89.0 561.25708 88.0 579.388916 990.0 580.394226 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350171 PEPMASS=305.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 172.0144 Da; putative annotation: N/A; putative formula: C4H5N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350171 SCANS=28632 61.009102 16.0 71.012604 276.0 71.016602 12.0 72.991898 46.0 78.957802 601.0 89.023102 33.0 96.008102 11.0 96.968399 58.0 111.018303 11.0 115.002296 507.0 133.013 999.0 152.994705 64.0 159.009293 15.0 159.045898 84.0 166.050003 14.0 167.053894 15.0 171.005402 140.0 189.057007 93.0 213.016205 58.0 305.066589 608.0 305.103699 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350172 PEPMASS=522.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 341.1549 Da; putative annotation: N/A; putative formula: C20H24NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350172 SCANS=28633 59.013901 999.0 60.0173 92.0 60.987 97.0 68.995796 287.0 71.013901 492.0 73.029404 348.0 85.0298 127.0 87.009102 125.0 89.024498 460.0 98.037498 115.0 99.971397 96.0 101.024399 363.0 103.040398 159.0 112.985802 250.0 113.988701 104.0 125.024002 96.0 152.417801 100.0 154.974304 127.0 162.387405 96.0 163.061295 134.0 167.1073 854.0 168.110901 539.0 179.055893 99.0 185.571198 96.0 196.029099 125.0 208.326797 102.0 233.380997 100.0 255.696106 111.0 288.466187 112.0 325.114899 142.0 351.476105 123.0 434.254089 111.0 492.072815 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350173 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 88.0041 Da; putative annotation: N/A; putative formula: N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-rf:scan:4493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350173 SCANS=28634 41.996399 181.0 57.031898 181.0 59.0145 181.0 61.798599 155.0 61.982101 181.0 69.029602 155.0 78.954002 155.0 81.0672 155.0 87.037003 155.0 93.023598 181.0 95.050201 155.0 98.999496 362.0 106.036598 155.0 111.009697 155.0 112.0308 181.0 117.013199 155.0 119.019402 181.0 130.078995 181.0 132.049896 181.0 132.648102 155.0 133.059601 181.0 145.067398 155.0 153.081894 155.0 155.550507 155.0 156.029404 181.0 162.116104 155.0 168.104095 155.0 169.054794 155.0 183.132599 181.0 210.056107 181.0 221.065598 181.0 223.145401 181.0 237.082397 155.0 239.092606 999.0 240.069397 155.0 241.106995 155.0 242.974304 155.0 246.077393 155.0 247.406296 155.0 265.082001 543.0 267.092499 155.0 268.071899 155.0 269.110687 155.0 283.09549 904.0 284.255402 155.0 291.070099 155.0 292.051605 155.0 309.081207 362.0 327.083801 362.0 327.292206 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350174 PEPMASS=1143.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 964.5842 Da; putative annotation: N/A; putative formula: C46H84N4O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:10091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350174 SCANS=28635 59.014099 216.0 70.018303 160.0 71.014503 422.0 89.024597 289.0 101.023804 388.0 113.025101 376.0 143.036499 242.0 179.055603 170.0 235.086594 242.0 277.219696 999.0 297.394287 207.0 397.137909 299.0 504.695496 184.0 541.17688 382.0 559.191284 658.0 684.445679 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350175 PEPMASS=643.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 468.2372 Da; putative annotation: N/A; putative formula: C25H32N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:7402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350175 SCANS=28636 53.282799 98.0 53.726101 72.0 59.012299 470.0 61.683998 71.0 62.988499 69.0 65.772301 85.0 71.012199 578.0 72.991501 128.0 75.007301 577.0 85.028 583.0 87.007401 120.0 89.022903 91.0 92.109596 140.0 94.5588 82.0 95.012299 141.0 99.007401 195.0 101.023003 135.0 104.274902 88.0 113.023003 999.0 132.554001 88.0 153.321899 94.0 162.448105 86.0 166.870605 99.0 175.024307 91.0 261.407898 121.0 279.249695 93.0 335.188293 98.0 492.301605 108.0 599.27478 358.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350176 PEPMASS=331.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 154.1002 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:Interlab-LC-MS_Lab2_A5M_Neg_MS2_Rep2:scan:3822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350176 SCANS=28637 51.648602 64.0 52.586498 63.0 57.033298 459.0 59.0126 839.0 68.994698 92.0 71.012398 158.0 73.028801 262.0 78.642899 65.0 83.0494 143.0 85.029099 137.0 87.008003 999.0 87.044197 136.0 97.029297 90.0 97.065598 375.0 99.044899 338.0 101.024696 127.0 109.066399 129.0 111.045303 133.0 111.759201 72.0 112.986397 475.0 113.025101 150.0 113.0616 320.0 115.040604 98.0 115.921097 209.0 116.929298 89.0 118.847603 63.0 127.040298 286.0 127.077003 90.0 139.039902 145.0 139.077194 172.0 143.070999 182.0 148.206802 85.0 153.092606 73.0 159.065704 77.0 185.081894 75.0 197.346695 112.0 209.079803 76.0 236.258301 78.0 241.145294 86.0 267.12439 113.0 271.11969 104.0 285.100586 121.0 285.137085 248.0 285.169098 117.0 297.247986 76.0 313.174286 86.0 330.980286 166.0 331.140289 451.0 331.174591 733.0 331.2146 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350177 PEPMASS=334.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fenpiclonil (delta mass: 99.945 Da; putative annotation: N/A; putative formula: C3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CBQ_CCP:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350177 SCANS=28638 55.3284 95.0 129.190598 74.0 137.774506 77.0 159.763504 72.0 218.985001 126.0 224.187302 97.0 224.208893 83.0 234.979507 174.0 262.975311 999.0 280.941986 98.0 298.955414 598.0 305.028809 267.0 316.9198 118.0 334.924896 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350178 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 120.057 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350178 SCANS=28639 61.302799 30.0 79.956802 48.0 81.034203 130.0 83.013496 38.0 112.237999 35.0 116.465401 39.0 119.050201 74.0 122.037903 47.0 125.024597 66.0 146.932907 35.0 151.003693 118.0 152.011307 38.0 166.026703 112.0 166.054398 158.0 167.057404 142.0 174.527695 36.0 185.060394 56.0 188.048401 60.0 199.076401 67.0 243.102402 265.0 287.09259 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350179 PEPMASS=360.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine (delta mass: 93.9821 Da; putative annotation: N/A; putative formula: CH3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350179 SCANS=28640 78.958801 70.0 96.963402 178.0 107.035797 16.0 110.985001 91.0 110.991898 17.0 134.0466 999.0 152.995895 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350180 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7,8-Dihydroxycoumarin (delta mass: 129.9902 Da; putative annotation: Dihydroxyfumaric acid; putative formula: C4H2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:6614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350180 SCANS=28641 50.311798 25.0 50.707001 28.0 52.5378 25.0 56.657101 29.0 59.822399 25.0 72.650597 26.0 75.442802 29.0 75.594803 36.0 78.624901 31.0 80.450203 31.0 80.615898 29.0 84.698997 28.0 86.3862 29.0 101.060699 41.0 103.301598 33.0 107.625198 32.0 108.204697 36.0 123.800201 37.0 143.539398 34.0 149.023895 41.0 169.583694 38.0 175.040298 36.0 177.019501 59.0 181.674194 32.0 191.035202 46.0 207.030197 66.0 208.697495 33.0 215.621506 34.0 219.030106 48.0 235.025299 132.0 236.027695 50.0 239.448593 35.0 245.009598 48.0 263.005493 43.0 263.019409 999.0 263.03241 65.0 264.022888 127.0 265.620789 34.0 307.009613 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350181 PEPMASS=1085.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 772.3142 Da; putative annotation: N/A; putative formula: C41H48N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A4_GA4_01_3019:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350181 SCANS=28642 83.047203 38.0 89.025002 190.0 95.862 20.0 99.008797 60.0 101.0233 33.0 131.036499 249.0 136.826004 13.0 138.025803 27.0 143.036499 69.0 149.044601 999.0 161.043304 153.0 189.090393 151.0 191.054794 497.0 191.244095 23.0 221.065704 328.0 251.073807 124.0 263.060486 44.0 285.030792 62.0 295.131714 137.0 296.126709 25.0 311.096191 394.0 477.207214 58.0 515.16803 27.0 606.216003 40.0 607.218079 90.0 607.259277 168.0 609.243896 27.0 749.286377 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350182 PEPMASS=393.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 204.1883 Da; putative annotation: N/A; putative formula: C15H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:10421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350182 SCANS=28643 57.0345 29.0 59.013599 22.0 67.018799 47.0 70.396599 41.0 70.4002 44.0 78.9589 62.0 81.034401 53.0 83.050102 88.0 83.9188 19.0 85.029404 77.0 85.072304 18.0 93.289398 18.0 93.856499 23.0 107.440102 20.0 108.021599 135.0 109.029503 124.0 115.306198 19.0 127.040001 999.0 128.043701 74.0 145.900101 18.0 152.996002 45.0 221.191101 95.0 232.763397 22.0 237.221802 21.0 255.234299 23.0 265.181091 68.0 279.548401 19.0 281.212708 107.0 282.216003 26.0 283.191711 67.0 331.229187 31.0 375.056 23.0 375.217194 252.0 376.2229 57.0 378.913391 29.0 393.228912 476.0 393.276001 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350183 PEPMASS=1076.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 376.4484 Da; putative annotation: N/A; putative formula: C28H56O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:KA-4-neg:scan:3612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350183 SCANS=28644 152.479904 12.0 152.996201 16.0 157.243896 11.0 165.369797 12.0 234.869095 19.0 244.897903 13.0 253.217606 83.0 254.221207 24.0 255.232697 14.0 281.249207 999.0 282.251892 379.0 303.447693 48.0 418.273804 34.0 419.276703 17.0 436.281891 85.0 437.286713 36.0 696.507385 26.0 700.531494 153.0 701.53241 328.0 737.031494 13.0 857.621887 15.0 861.551819 25.0 915.585022 12.0 1002.539124 18.0 1031.008057 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350184 PEPMASS=333.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Sulfophthalic acid (delta mass: 88.1955 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S08_neg_1:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350184 SCANS=28645 57.033699 87.0 59.012901 149.0 69.033798 48.0 71.0495 79.0 73.028503 49.0 79.956703 74.0 80.915802 61.0 80.964203 280.0 83.0494 51.0 85.064903 204.0 96.959198 255.0 97.028603 117.0 97.064796 55.0 121.065201 51.0 123.044197 55.0 151.076004 53.0 177.128006 48.0 178.992599 55.0 203.107803 138.0 209.003693 48.0 216.990097 66.0 219.139603 100.0 228.988495 59.0 229.010895 53.0 244.984894 80.0 245.117203 56.0 245.155304 130.0 245.192001 328.0 247.170807 51.0 250.8535 56.0 251.177094 52.0 252.851898 488.0 253.050903 75.0 261.186615 77.0 264.989594 48.0 266.98761 55.0 271.171692 219.0 271.208191 158.0 272.980408 117.0 289.145386 159.0 289.182098 670.0 289.218414 230.0 292.986603 58.0 312.991699 89.0 315.159485 149.0 315.197998 70.0 333.002289 51.0 333.136414 271.0 333.170197 981.0 333.209503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350185 PEPMASS=267.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 157.2072 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_18HRS_C_LIPID_009_NEG_24Mar16_Legolas_Mclass:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350185 SCANS=28646 110.031197 73.0 128.011505 46.0 141.172104 93.0 143.961502 215.0 167.052597 139.0 185.254501 63.0 193.096893 54.0 203.159302 33.0 207.225296 293.0 207.964798 124.0 209.839493 186.0 214.103394 46.0 223.235992 999.0 224.280899 150.0 239.077393 71.0 240.107498 133.0 246.956604 135.0 249.2202 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350186 PEPMASS=498.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 319.0874 Da; putative annotation: N/A; putative formula: C18H14N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_4:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350186 SCANS=28647 59.010101 333.0 71.009598 312.0 72.9888 28.0 73.025002 21.0 85.024803 21.0 87.003899 56.0 89.019501 190.0 96.954903 115.0 99.003601 18.0 101.019302 120.0 101.9907 133.0 102.998596 25.0 111.003098 19.0 113.018898 99.0 113.989998 21.0 114.997902 90.0 116.044899 231.0 119.029099 128.0 128.044601 29.0 130.059799 56.0 131.029694 19.0 140.044205 24.0 142.059692 85.0 146.054504 53.0 158.054199 81.0 161.038696 22.0 168.038696 21.0 170.053497 87.0 172.069397 28.0 179.048004 105.0 182.053299 32.0 184.068893 17.0 185.039703 62.0 186.048294 338.0 188.063904 78.0 198.047501 20.0 202.042999 51.0 204.057602 70.0 221.057693 27.0 226.041901 88.0 226.0784 19.0 234.068405 82.0 309.070312 25.0 320.065186 19.0 337.066498 153.0 439.131104 83.0 448.108093 139.0 449.11499 18.0 468.135498 17.0 498.143005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350187 PEPMASS=558.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 338.1586 Da; putative annotation: N/A; putative formula: C15H30O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350187 SCANS=28648 54.617599 79.0 59.013 426.0 71.012802 139.0 75.007797 102.0 78.328903 71.0 83.012703 99.0 89.023102 322.0 90.897301 68.0 96.959297 86.0 100.039497 775.0 101.023399 734.0 119.034103 999.0 171.252899 73.0 182.1185 124.0 191.055206 146.0 200.129196 474.0 220.0811 121.0 221.026993 121.0 221.048904 229.0 255.444397 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350188 PEPMASS=397.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 168.0251 Da; putative annotation: N/A; putative formula: CN10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350188 SCANS=28649 55.163101 29.0 55.388 23.0 62.945301 24.0 64.950798 39.0 65.902 22.0 74.005096 34.0 76.836403 28.0 78.957497 714.0 78.9655 27.0 79.649498 24.0 80.005699 23.0 83.2631 26.0 85.609497 24.0 86.022797 33.0 92.933197 24.0 96.967903 999.0 100.592003 23.0 100.911102 31.0 101.999802 30.0 111.017998 75.0 114.017502 121.0 120.010902 31.0 124.014 36.0 128.033203 35.0 138.977798 75.0 140.009003 41.0 141.0159 143.0 148.005096 50.0 148.249802 26.0 150.053894 35.0 150.978104 59.0 151.024704 51.0 152.993301 65.0 153.158295 30.0 167.019104 30.0 171.004196 73.0 172.022797 73.0 175.335007 26.0 179.978302 34.0 183.026398 51.0 202.047394 31.0 210.999496 115.0 220.311096 89.0 255.037506 36.0 309.033997 58.0 315.837311 30.0 337.027191 44.0 353.025513 50.0 363.031403 91.0 397.0578 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350189 PEPMASS=227.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 14.9994 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-neg-dda:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350189 SCANS=28650 61.526199 12.0 68.574203 11.0 79.9561 157.0 80.963501 55.0 82.106499 13.0 85.892899 13.0 86.206497 11.0 87.024498 12.0 90.0672 13.0 91.450699 13.0 147.044205 999.0 163.026001 13.0 175.415497 13.0 183.1017 15.0 211.997101 73.0 227.001404 334.0 227.020294 123.0 227.038406 19.0 227.092407 23.0 227.165497 18.0 227.201508 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350190 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(1H-Pyrazol-1-ylmethyl)benzoic acid (delta mass: 44.0358 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350190 SCANS=28651 55.848099 10.0 58.005402 102.0 59.0131 67.0 61.028702 11.0 63.120602 11.0 71.013397 23.0 72.992699 12.0 75.0084 24.0 83.049896 58.0 87.008598 24.0 87.163002 12.0 89.024101 41.0 93.387398 10.0 95.050201 41.0 97.065804 20.0 97.487503 13.0 101.024399 106.0 109.065804 112.0 111.081497 300.0 113.024399 14.0 113.060402 26.0 115.076401 818.0 119.034897 166.0 121.065903 38.0 127.076202 42.0 137.060898 25.0 139.076401 938.0 155.070908 23.0 156.321396 12.0 157.087006 999.0 173.081802 254.0 194.524002 13.0 201.076599 100.0 209.065903 61.0 245.044693 24.0 245.065201 23.0 245.102798 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350191 PEPMASS=263.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 111.9795 Da; putative annotation: N/A; putative formula: C4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350191 SCANS=28652 59.790699 24.0 79.956902 64.0 93.034203 61.0 95.050102 31.0 96.959999 207.0 113.0923 32.0 119.050102 36.0 121.029198 88.0 123.0457 32.0 131.518097 28.0 132.021606 54.0 133.0289 109.0 139.813599 31.0 147.045303 278.0 149.024002 31.0 161.024399 688.0 168.042892 56.0 175.039795 340.0 176.011703 34.0 177.019302 77.0 189.019394 190.0 191.034897 187.0 201.018402 62.0 203.786896 30.0 219.0298 999.0 219.063797 45.0 233.008896 83.0 245.008698 102.0 263.020111 667.0 263.054199 73.0 263.089996 33.0 263.102112 41.0 263.131897 683.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350192 PEPMASS=267.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 57.0475 Da; putative annotation: N/A; putative formula: H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:BP_907_NEG:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350192 SCANS=28653 61.7248 19.0 70.4282 24.0 70.677696 19.0 78.488098 23.0 80.095596 19.0 83.954597 19.0 84.8088 24.0 104.117798 21.0 110.642502 18.0 116.703201 22.0 117.2314 19.0 126.880501 21.0 132.106705 20.0 132.584793 19.0 137.567307 20.0 146.113602 20.0 146.139297 22.0 146.566498 21.0 150.068405 31.0 152.042892 21.0 152.720505 19.0 154.417297 21.0 154.606201 21.0 165.0905 59.0 166.0952 24.0 176.114502 81.0 179.071198 999.0 186.498093 21.0 189.882095 18.0 191.103607 31.0 192.108902 65.0 203.239807 24.0 205.106796 340.0 205.124603 16.0 206.113602 49.0 207.137604 150.0 223.117294 173.0 227.431305 20.0 235.133408 164.0 267.104614 35.0 267.161285 628.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350193 PEPMASS=419.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 256.1679 Da; putative annotation: N/A; putative formula: C15H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_RH2O_NEG_3:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350193 SCANS=28654 54.298801 119.0 57.033401 129.0 59.012798 578.0 69.9739 128.0 71.012703 392.0 73.028397 639.0 83.012497 301.0 84.118401 132.0 85.028503 165.0 87.007698 247.0 92.329697 130.0 101.023399 569.0 113.023697 168.0 117.054497 999.0 127.0392 496.0 145.0495 183.0 159.066193 179.0 224.464096 258.0 226.495102 128.0 289.14209 140.0 313.219788 157.0 331.189911 247.0 375.219696 273.0 419.20929 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350194 PEPMASS=751.539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 570.4674 Da; putative annotation: N/A; putative formula: C34H66O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:6642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350194 SCANS=28655 53.745499 62.0 57.9025 67.0 59.0126 384.0 59.3009 68.0 71.012604 361.0 71.981499 63.0 72.9916 82.0 73.028198 149.0 73.171303 68.0 78.957703 404.0 80.963799 128.0 83.012497 138.0 85.021103 57.0 85.028198 155.0 89.023102 343.0 101.023201 416.0 112.038498 83.0 113.023003 290.0 125.095596 76.0 137.236801 63.0 142.050095 131.0 143.033798 105.0 152.995102 105.0 154.049393 205.0 161.044098 109.0 163.059799 96.0 166.608795 77.0 177.672806 68.0 179.054794 89.0 205.070694 574.0 216.703796 217.0 221.064697 78.0 238.889801 71.0 241.216202 107.0 255.232407 157.0 263.731293 68.0 284.597198 101.0 300.845001 81.0 308.678986 74.0 318.000397 76.0 320.875214 69.0 326.353485 72.0 350.2341 77.0 378.267212 371.0 404.242798 68.0 424.377106 192.0 510.180298 151.0 535.45282 83.0 570.196289 149.0 751.53772 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350195 PEPMASS=433.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 253.9887 Da; putative annotation: N/A; putative formula: C10H6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350195 SCANS=28656 58.0047 22.0 59.012501 88.0 61.937199 27.0 69.911797 24.0 70.086502 21.0 71.012604 257.0 72.991699 44.0 83.0121 35.0 85.028099 67.0 89.023102 320.0 98.238998 25.0 99.924301 77.0 101.023102 235.0 113.0233 151.0 115.919701 284.0 116.927399 945.0 119.034203 141.0 123.4067 24.0 136.429703 30.0 161.044907 80.0 179.055801 58.0 215.077393 34.0 225.148697 85.0 238.069504 29.0 343.834595 27.0 345.045593 30.0 347.04361 37.0 387.202698 999.0 433.045105 184.0 433.208191 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350196 PEPMASS=267.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid (delta mass: 86.0534 Da; putative annotation: N/A; putative formula: C8H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350196 SCANS=28657 65.040497 55.0 65.046303 55.0 93.035004 276.0 103.055801 70.0 115.056099 74.0 119.048401 624.0 120.049301 38.0 130.044907 78.0 131.0504 79.0 132.057297 26.0 133.031097 106.0 134.044296 80.0 141.051804 54.0 143.049896 329.0 145.062393 999.0 146.068405 305.0 156.059402 86.0 158.071503 86.0 168.043503 30.0 169.0634 193.0 171.077393 120.0 175.110703 121.0 177.020096 61.0 182.069305 154.0 191.107803 95.0 194.067001 159.0 195.079895 383.0 196.093704 32.0 201.127304 195.0 207.078995 395.0 208.087494 66.0 208.095306 132.0 209.087204 298.0 213.128403 33.0 221.092804 272.0 222.098801 341.0 223.113098 308.0 223.130707 137.0 267.153198 187.0 267.166412 37.0 267.229309 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350197 PEPMASS=405.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU106153 Dodecyl gallate|dodecyl 3,4,5-trihydroxybenzoate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix503_neg_CE60:scan:5235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350197 SCANS=28658 51.111599 51.0 55.469002 45.0 60.161301 42.0 70.166702 41.0 71.487 42.0 75.264397 51.0 83.013802 64.0 83.143997 46.0 93.125 47.0 96.610001 48.0 96.959999 210.0 98.701599 49.0 110.000999 51.0 111.008598 272.0 117.536301 53.0 123.008698 157.0 124.016502 121.0 125.0243 999.0 127.003502 68.0 136.988007 140.0 139.003601 246.0 140.011307 364.0 142.132095 49.0 165.005096 52.0 168.005997 112.0 169.014206 247.0 171.982697 46.0 182.033707 42.0 211.768295 48.0 218.724594 50.0 337.202087 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350198 PEPMASS=235.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 74.0747 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350198 SCANS=28659 55.019199 136.0 57.034901 63.0 59.014099 999.0 71.014099 467.0 73.0298 314.0 77.797798 24.0 83.014297 201.0 85.0298 401.0 89.024696 72.0 95.014702 31.0 99.009399 79.0 101.024902 891.0 101.032898 50.0 101.941299 349.0 102.948799 31.0 103.921204 33.0 113.024597 283.0 119.051003 104.0 120.054398 135.0 145.931305 253.0 146.939102 75.0 159.031097 60.0 161.0466 84.0 162.894608 65.0 229.994202 24.0 234.873901 102.0 234.918793 36.0 235.1194 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350199 PEPMASS=265.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydro-2,3,4,5-furantetracarboxylic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350199 SCANS=28660 50.009998 29.0 55.0742 27.0 57.033401 35.0 59.012699 192.0 63.169601 26.0 69.033501 112.0 71.012802 109.0 72.991997 273.0 75.091003 30.0 77.423698 26.0 82.887398 24.0 83.012604 42.0 84.904404 25.0 85.028397 96.0 85.986702 24.0 87.007698 60.0 92.307999 27.0 95.012802 54.0 97.028297 999.0 99.0075 42.0 101.023399 32.0 102.790604 30.0 103.038902 70.0 111.007599 378.0 113.023201 27.0 115.002602 91.0 115.038902 145.0 117.017799 35.0 121.325104 31.0 122.557198 24.0 123.719101 30.0 128.161606 24.0 133.012894 120.0 135.198807 24.0 141.018204 772.0 143.095306 30.0 149.008194 107.0 152.524506 25.0 154.826202 24.0 154.997498 145.0 159.029007 31.0 162.774597 26.0 173.008499 60.0 185.008194 70.0 187.373001 28.0 219.405197 43.0 219.412399 35.0 247.008896 74.0 251.551697 27.0 265.092102 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350200 PEPMASS=279.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 2.0196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:5057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350200 SCANS=28661 63.694099 36.0 68.013901 46.0 73.7864 38.0 73.915901 37.0 79.936501 41.0 80.020103 36.0 80.024902 44.0 82.518097 65.0 96.959099 226.0 103.077103 75.0 107.049103 52.0 119.1045 34.0 120.832199 40.0 121.028503 358.0 122.031898 150.0 127.112 480.0 128.115204 330.0 129.127701 45.0 130.131607 42.0 134.036407 999.0 135.039795 793.0 135.045197 59.0 147.008102 162.0 148.011597 121.0 162.909103 35.0 166.050293 193.0 180.066299 151.0 206.162598 42.0 207.1754 300.0 211.479401 68.0 225.186096 40.0 229.107803 40.0 234.158203 109.0 234.186203 121.0 235.1745 41.0 235.189102 83.0 242.770004 38.0 277.144714 136.0 278.149414 482.0 279.163788 835.0 279.196106 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350201 PEPMASS=367.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-arabitol CollisionEnergy:102040 (delta mass: 216.0436 Da; putative annotation: N/A; putative formula: C12H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350201 SCANS=28662 59.015202 134.0 61.010799 68.0 61.989201 57.0 71.015503 281.0 73.030998 186.0 83.013298 119.0 85.012604 80.0 87.010002 216.0 89.024498 547.0 99.011902 115.0 101.005997 131.0 101.025703 455.0 108.042 60.0 112.987297 62.0 113.024597 277.0 115.0214 404.0 116.931 47.0 117.054901 501.0 118.037804 94.0 119.035004 237.0 127.018402 65.0 128.0168 213.0 131.039307 133.0 131.070602 99.0 145.031906 436.0 147.0672 299.0 149.045593 35.0 151.052994 178.0 157.029404 54.0 165.094498 112.0 169.030197 113.0 175.040695 192.0 184.972305 118.0 187.042801 119.0 187.061798 238.0 192.106293 281.0 194.081207 161.0 205.048706 166.0 210.110992 294.0 247.059692 273.0 277.075287 241.0 307.081696 736.0 337.093109 266.0 367.104309 999.0 367.128601 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350202 PEPMASS=282.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 103.029 Da; putative annotation: N/A; putative formula: C4HN5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC52:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350202 SCANS=28663 59.012299 205.0 60.6017 12.0 60.787399 11.0 61.986801 17.0 68.921097 11.0 71.0121 155.0 76.0728 12.0 80.963699 187.0 89.022903 303.0 90.838699 14.0 91.902901 14.0 91.9076 21.0 92.926399 100.0 95.002098 14.0 96.958702 31.0 99.924202 13.0 100.782204 15.0 101.023102 187.0 108.018997 14.0 113.023003 51.0 119.0336 277.0 121.0494 20.0 123.043701 13.0 125.034401 93.0 143.033493 16.0 150.040894 117.0 150.885803 16.0 151.012497 19.0 151.025101 999.0 152.028305 16.0 169.024506 302.0 179.055405 147.0 189.675003 13.0 220.856293 17.0 233.944305 17.0 243.001099 24.0 246.958694 16.0 248.013702 19.0 250.997604 26.0 263.00769 58.0 278.178314 15.0 282.086212 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350203 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350203 SCANS=28664 57.033501 377.0 59.012798 679.0 69.033501 55.0 71.012703 98.0 72.992104 106.0 73.028297 157.0 75.007698 58.0 83.049202 136.0 85.028297 150.0 87.007698 999.0 87.044098 148.0 95.048897 74.0 97.028503 84.0 97.064796 524.0 99.008003 52.0 99.043999 152.0 101.023499 90.0 109.064903 73.0 111.0075 66.0 111.044296 95.0 111.080704 57.0 113.023201 71.0 113.059898 116.0 115.039398 93.0 116.927696 64.0 123.043999 62.0 123.080803 74.0 125.059998 144.0 127.038902 192.0 137.059692 65.0 137.096603 73.0 139.039398 62.0 139.075104 193.0 141.055206 60.0 143.070694 205.0 155.070801 60.0 157.086502 110.0 175.112503 53.0 185.081207 104.0 224.242401 59.0 237.113495 69.0 255.123306 75.0 281.102295 93.0 281.139709 108.0 299.113892 62.0 299.150391 141.0 325.129486 70.0 343.100494 208.0 343.140015 426.0 343.179199 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350204 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 68.2107 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m3:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350204 SCANS=28665 56.365601 78.0 59.008499 153.0 67.0298 74.0 74.019699 128.0 78.954903 931.0 79.952904 97.0 80.9617 92.0 87.922699 118.0 89.021301 152.0 96.968498 999.0 102.947701 612.0 103.918701 88.0 112.984497 140.0 124.006302 381.0 138.978195 102.0 140.010193 110.0 146.937698 553.0 146.960297 409.0 149.045898 359.0 152.9048 89.0 160.961304 91.0 169.963501 120.0 174.955093 155.0 190.050797 419.0 190.928101 194.0 196.956604 100.0 198.934906 85.0 199.773193 76.0 214.048798 105.0 254.866104 151.0 258.037598 452.0 259.019714 103.0 283.242493 334.0 327.232605 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350205 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 2,4-dihydroxy-3-methylbenzoate (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350205 SCANS=28666 57.033501 37.0 59.012798 86.0 67.017998 229.0 91.054298 143.0 93.033401 35.0 107.049103 125.0 117.033501 71.0 119.049301 501.0 120.052597 34.0 121.028297 124.0 122.036499 106.0 123.044197 35.0 132.057007 80.0 133.065002 385.0 134.067902 34.0 135.044205 143.0 137.023102 31.0 137.059906 114.0 145.028595 787.0 146.032303 75.0 149.023697 40.0 149.096298 39.0 150.031403 43.0 151.112198 60.0 161.059998 999.0 162.031204 35.0 162.063599 125.0 163.002594 47.0 163.039505 117.0 165.018799 84.0 167.034103 32.0 167.070908 51.0 175.111694 31.0 177.055099 253.0 178.026596 58.0 178.058304 32.0 179.033493 38.0 180.042404 54.0 183.912598 46.0 193.049896 32.0 193.123199 43.0 195.065796 585.0 196.069 48.0 205.050201 313.0 206.053101 41.0 211.060806 459.0 212.0634 54.0 236.978897 106.0 237.076096 163.0 237.113602 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350206 PEPMASS=607.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 315.0933 Da; putative annotation: N/A; putative formula: C10H17N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350206 SCANS=28667 83.013802 54.0 89.0243 999.0 130.087296 15.0 140.035202 57.0 142.050903 339.0 170.043304 68.0 171.027695 21.0 201.037994 427.0 202.072006 109.0 254.064804 50.0 292.104095 92.0 314.088104 14.0 404.116699 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350207 PEPMASS=465.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 286.1774 Da; putative annotation: N/A; putative formula: C15H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350207 SCANS=28668 59.013199 999.0 71.013397 65.0 89.0242 135.0 101.024399 64.0 113.024597 44.0 119.034698 71.0 143.0354 16.0 161.045593 33.0 167.107498 20.0 179.056107 96.0 405.213715 282.0 449.202911 21.0 465.082306 38.0 465.233704 554.0 465.34021 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350208 PEPMASS=318.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Homovanillic acid sulfate (delta mass: 57.0229 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350208 SCANS=28669 58.0303 12.0 72.045799 32.0 74.025002 119.0 79.957802 43.0 80.9655 42.0 98.025101 19.0 109.030403 11.0 116.035797 141.0 123.046097 18.0 135.0457 72.0 150.056702 12.0 176.072693 37.0 179.035706 127.0 192.067902 46.0 192.103195 17.0 194.082901 75.0 196.062302 156.0 230.013596 37.0 238.073105 999.0 273.985504 15.0 274.076599 16.0 274.11319 12.0 317.978485 11.0 317.991211 13.0 318.029694 717.0 318.06781 38.0 318.097504 45.0 318.13681 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350209 PEPMASS=728.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 201.0273 Da; putative annotation: N/A; putative formula: C7H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350209 SCANS=28670 83.050102 219.0 93.0345 120.0 109.029503 260.0 111.040604 21.0 111.045197 514.0 112.985397 13.0 121.022102 18.0 121.024101 40.0 121.029503 999.0 123.045197 154.0 127.040001 20.0 129.055496 19.0 137.024399 233.0 155.035004 171.0 173.045502 48.0 173.499802 28.0 201.070801 12.0 202.050095 65.0 202.067001 12.0 202.078796 382.0 353.10379 11.0 403.102112 16.0 405.118805 36.0 509.145508 116.0 527.156006 193.0 543.151123 86.0 545.167297 13.0 561.160828 11.0 665.1875 534.0 683.197571 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350210 PEPMASS=207.836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 63.8504 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H5_neg1_BR2:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350210 SCANS=28671 62.199299 159.0 70.186401 999.0 70.190498 309.0 99.560501 160.0 103.9188 231.0 127.869102 372.0 133.669998 165.0 143.991898 150.0 156.206802 167.0 160.217407 150.0 163.845993 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350211 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 186.1048 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_32b_NEG:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350211 SCANS=28672 57.033501 154.0 59.012798 235.0 71.012802 59.0 71.049202 62.0 72.992203 159.0 73.028503 128.0 80.964203 99.0 83.049103 86.0 85.028503 89.0 87.007797 999.0 87.044197 64.0 95.049202 59.0 96.959099 73.0 97.028503 75.0 99.044197 61.0 109.064796 71.0 111.0438 99.0 113.023499 83.0 123.044098 65.0 123.080498 74.0 125.023804 59.0 125.059898 64.0 133.064804 149.0 135.080704 70.0 139.075394 64.0 149.060196 57.0 149.096405 60.0 151.075394 59.0 163.112305 57.0 165.091599 70.0 177.091293 62.0 203.107193 66.0 215.144699 79.0 221.188904 62.0 259.170685 95.0 277.181396 57.0 303.160889 105.0 303.196899 90.0 321.170502 84.0 347.142487 84.0 347.188507 141.0 365.156311 108.0 365.205811 92.0 391.134308 56.0 391.182709 99.0 409.136688 108.0 409.198212 157.0 435.168915 69.0 453.130615 220.0 453.178101 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350212 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 166.0419 Da; putative annotation: N/A; putative formula: C12H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350212 SCANS=28673 50.663898 25.0 51.468899 24.0 59.014099 232.0 60.122398 30.0 63.850101 26.0 65.872299 24.0 68.451599 23.0 68.967102 29.0 71.014198 169.0 73.0298 42.0 78.013901 23.0 79.146103 30.0 85.0299 59.0 89.024696 230.0 95.244499 25.0 99.009598 37.0 101.024902 188.0 105.681297 25.0 113.0252 107.0 119.035698 103.0 122.295898 25.0 131.035904 49.0 149.045807 36.0 161.045898 130.0 209.119598 174.0 217.124695 384.0 253.094101 26.0 261.11499 199.0 279.125 29.0 283.097504 207.0 301.107788 66.0 331.175995 196.0 343.115814 162.0 441.178711 999.0 463.149292 202.0 463.229614 204.0 509.13739 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350213 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 176.1206 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T5_neg_1:scan:2243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350213 SCANS=28674 57.0336 304.0 59.012901 419.0 63.961399 119.0 71.049202 123.0 72.992104 219.0 73.028198 212.0 75.007797 308.0 79.956398 157.0 80.964104 134.0 83.049301 181.0 85.028397 159.0 87.007797 228.0 87.043999 127.0 96.959 171.0 97.028503 98.0 97.064796 165.0 99.044296 130.0 111.044197 111.0 113.023598 123.0 123.080498 109.0 125.059898 150.0 125.096497 97.0 137.060104 114.0 139.075699 117.0 151.075607 115.0 153.091095 100.0 163.112701 113.0 165.0914 121.0 177.127701 108.0 179.106796 109.0 189.091797 238.0 193.122604 97.0 203.143005 168.0 205.123901 108.0 217.123703 165.0 217.778397 268.0 221.153 111.0 247.134094 519.0 247.169601 165.0 265.145111 193.0 265.181396 118.0 273.113403 118.0 291.160095 172.0 309.11731 153.0 309.169708 169.0 309.207794 194.0 335.148407 93.0 353.149994 999.0 353.199402 636.0 353.234894 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350214 PEPMASS=245.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 79.0065 Da; putative annotation: N/A; putative formula: C4HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350214 SCANS=28675 65.038902 13.0 79.956802 166.0 92.085403 11.0 93.034203 999.0 94.037697 73.0 96.959801 26.0 114.951599 13.0 147.031799 13.0 162.042603 11.0 172.991302 331.0 173.994095 12.0 177.065704 24.0 181.991898 23.0 192.089096 106.0 242.977097 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350215 PEPMASS=765.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 572.347 Da; putative annotation: N/A; putative formula: C33H52N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350215 SCANS=28676 59.013 90.0 71.0131 83.0 72.992302 80.0 73.028801 25.0 75.008003 57.0 79.956802 10.0 85.0289 87.0 87.008301 25.0 89.023903 32.0 92.080803 36.0 96.959702 15.0 101.024101 26.0 103.0037 53.0 113.024399 162.0 117.019302 24.0 127.050903 10.0 131.034897 26.0 133.013596 12.0 145.0616 26.0 175.025299 30.0 193.034698 103.0 269.150909 56.0 271.120087 52.0 272.126312 23.0 286.144897 49.0 287.1492 29.0 319.192596 25.0 366.102509 64.0 367.105194 13.0 477.214691 12.0 495.223511 999.0 496.226593 228.0 531.222412 11.0 539.245789 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350216 PEPMASS=629.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 284.1348 Da; putative annotation: N/A; putative formula: C17H20N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350216 SCANS=28677 49.239101 147.0 50.783298 136.0 60.312302 122.0 65.239998 159.0 82.859703 144.0 99.927597 129.0 107.764801 136.0 111.063202 125.0 113.043503 144.0 115.066803 162.0 121.031601 453.0 123.048698 133.0 129.020493 170.0 130.090698 177.0 161.042892 579.0 162.047806 122.0 165.052307 844.0 165.757507 136.0 166.058395 144.0 187.084595 140.0 191.035706 162.0 203.011093 144.0 204.796707 155.0 210.903503 129.0 219.021103 144.0 229.069397 129.0 231.030197 155.0 233.078995 398.0 235.935699 129.0 238.145203 151.0 243.109497 247.0 251.057999 136.0 256.017395 195.0 259.10379 140.0 264.105194 129.0 282.097687 188.0 295.10321 258.0 297.131195 144.0 327.129211 122.0 330.144287 118.0 331.172607 840.0 332.188995 313.0 337.071808 136.0 429.729004 144.0 437.242798 118.0 463.218903 999.0 464.249908 122.0 471.214691 181.0 479.1539 140.0 538.21991 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350217 PEPMASS=272.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Harmaline (delta mass: 59.8698 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350217 SCANS=28678 187.147507 11.0 199.183807 13.0 201.153397 13.0 205.052505 20.0 211.082794 42.0 213.1091 87.0 215.112793 19.0 222.013901 17.0 228.192505 11.0 229.053406 106.0 230.014404 15.0 237.155701 17.0 241.174698 11.0 243.208694 18.0 245.043701 31.0 252.233505 25.0 254.214401 60.0 255.139008 74.0 257.95871 999.0 272.959503 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350218 PEPMASS=545.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 384.2151 Da; putative annotation: N/A; putative formula: C23H33N2O-1PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C6:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350218 SCANS=28679 55.018299 93.0 55.4529 58.0 59.013302 725.0 60.814201 60.0 61.709202 62.0 67.437698 57.0 71.013496 818.0 71.609001 59.0 72.992203 73.0 73.029099 321.0 82.995003 71.0 83.013496 198.0 85.007797 83.0 85.029404 471.0 87.008698 64.0 89.0242 482.0 96.414803 79.0 99.008904 144.0 101.024399 999.0 113.024597 393.0 113.437599 64.0 116.9291 117.0 117.608597 74.0 118.924202 220.0 119.034897 127.0 125.097397 287.0 131.035202 283.0 161.045395 132.0 164.853607 66.0 173.082199 90.0 187.098694 263.0 191.055893 81.0 293.680695 80.0 330.285095 80.0 462.310211 90.0 545.258728 785.0 545.33313 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350219 PEPMASS=617.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 438.1172 Da; putative annotation: N/A; putative formula: C21H26O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350219 SCANS=28680 59.012501 251.0 65.307999 129.0 69.033203 225.0 71.012398 551.0 89.023201 664.0 101.023201 999.0 113.023003 292.0 116.927399 353.0 119.033997 212.0 121.028099 435.0 123.0439 212.0 127.039001 278.0 137.023102 274.0 141.536896 127.0 143.0336 209.0 149.023605 758.0 153.055099 297.0 165.054703 200.0 167.034698 338.0 179.055206 181.0 195.065994 320.0 215.555603 161.0 216.703003 150.0 223.061096 529.0 248.882294 169.0 312.46991 164.0 333.329498 156.0 403.12561 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350220 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350220 SCANS=28681 57.033699 74.0 59.012798 280.0 69.0336 87.0 71.012901 130.0 71.049202 47.0 72.991997 226.0 73.028603 240.0 75.007797 207.0 81.0336 44.0 83.0131 101.0 83.0495 90.0 85.028397 225.0 87.007797 107.0 87.044197 119.0 89.023499 82.0 95.049301 74.0 97.028503 191.0 99.007797 71.0 99.044296 151.0 101.023499 228.0 101.059898 43.0 109.028801 63.0 109.065002 60.0 111.044197 119.0 113.023804 117.0 113.059799 71.0 115.039299 156.0 117.0186 59.0 123.044197 69.0 125.059998 101.0 127.039597 71.0 127.075996 71.0 129.054703 97.0 131.035004 60.0 137.060806 47.0 138.056 47.0 139.0755 54.0 143.033798 76.0 145.0504 63.0 145.086807 48.0 151.077301 49.0 157.049606 53.0 159.065903 58.0 175.060806 102.0 220.236603 204.0 247.109406 93.0 273.098297 123.0 273.132507 53.0 291.107391 999.0 291.144104 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350221 PEPMASS=439.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:3596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350221 SCANS=28682 72.991898 123.0 74.023201 10.0 78.957497 18.0 79.956001 33.0 88.039001 20.0 96.958702 20.0 96.968399 51.0 116.070396 23.0 123.044403 25.0 128.034302 12.0 130.086304 36.0 133.028305 36.0 135.044098 479.0 137.023499 12.0 151.0392 113.0 161.023499 999.0 179.034195 251.0 197.044907 230.0 215.001495 211.0 215.022202 11.0 230.996597 189.0 258.991608 73.0 359.077087 30.0 439.036285 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350222 PEPMASS=631.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 452.1309 Da; putative annotation: N/A; putative formula: C19H28N6O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350222 SCANS=28683 50.673599 11.0 51.8158 13.0 55.8834 14.0 56.992401 12.0 57.413898 13.0 59.012501 101.0 62.699799 12.0 71.012398 122.0 75.1203 14.0 75.3927 15.0 76.4916 13.0 83.012299 16.0 85.028 64.0 86.174301 14.0 87.007103 18.0 89.023003 191.0 91.802299 35.0 95.012199 50.0 99.007401 20.0 101.023003 147.0 102.0765 13.0 108.020203 76.0 109.028099 259.0 113.022598 76.0 119.033798 74.0 123.007401 28.0 125.023102 20.0 131.033707 16.0 135.044403 18.0 143.034805 17.0 153.018097 999.0 161.044296 31.0 162.102005 16.0 179.055206 67.0 182.445694 16.0 221.065704 44.0 234.095795 19.0 300.040405 17.0 383.120605 29.0 388.744904 16.0 408.701813 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350223 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 162.1423 Da; putative annotation: N/A; putative formula: C12H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350223 SCANS=28684 57.034801 10.0 71.014 18.0 85.0299 19.0 109.0298 10.0 119.050499 17.0 136.017502 14.0 138.033096 14.0 151.043106 42.0 151.077194 941.0 153.092896 23.0 163.040802 24.0 164.045395 13.0 165.046204 19.0 177.056793 129.0 179.1082 17.0 195.070496 88.0 195.1035 999.0 209.067795 14.0 210.070801 18.0 211.071899 38.0 237.078903 11.0 245.156006 32.0 311.202606 14.0 313.218506 27.0 339.198914 41.0 357.120605 649.0 357.204315 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350224 PEPMASS=468.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-tridecanoyl-sn-glycero-3-phosphoethanolamine (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:5124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350224 SCANS=28685 78.959 14.0 140.0121 12.0 152.996399 20.0 196.037994 16.0 213.186005 999.0 214.048996 20.0 271.144196 23.0 271.2276 21.0 410.230988 149.0 468.189514 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350225 PEPMASS=486.881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 325.8358 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096993_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350225 SCANS=28686 59.012199 316.0 59.165901 99.0 62.032101 95.0 71.012299 314.0 72.991501 212.0 73.028099 575.0 75.007103 167.0 78.957603 312.0 83.012497 282.0 83.782799 111.0 85.028099 179.0 87.0075 131.0 89.022797 179.0 92.926598 208.0 96.958702 570.0 99.324997 113.0 101.023201 830.0 103.001999 135.0 113.023003 286.0 116.859299 105.0 119.033997 182.0 145.012695 999.0 161.044403 173.0 202.284302 104.0 220.530502 122.0 260.875305 540.0 276.851013 280.0 318.838989 113.0 402.81189 165.0 440.839691 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350226 PEPMASS=323.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 158.969 Da; putative annotation: N/A; putative formula: H-2N7O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_38_Col_FR_3h_5ul_ddms2:scan:3587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350226 SCANS=28687 51.133499 55.0 54.172901 59.0 59.012798 163.0 59.092701 54.0 67.323601 56.0 71.012703 178.0 81.883499 58.0 86.6371 59.0 89.023201 85.0 91.054001 68.0 93.387604 76.0 94.2164 62.0 94.958702 58.0 102.319801 74.0 104.660599 58.0 105.033501 87.0 107.049004 357.0 108.844398 49.0 110.228302 51.0 112.059196 55.0 113.023102 70.0 116.788696 65.0 134.036102 590.0 135.0439 692.0 149.561707 65.0 151.258896 56.0 159.371399 63.0 159.921707 64.0 162.031494 68.0 163.038895 999.0 164.065094 63.0 190.760605 54.0 194.078705 107.0 207.0289 247.0 217.302307 174.0 249.7892 54.0 259.614105 64.0 266.338989 67.0 277.861389 55.0 278.058014 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350227 PEPMASS=771.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 610.3707 Da; putative annotation: N/A; putative formula: C38H50N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350227 SCANS=28688 59.0126 88.0 60.945202 11.0 71.012604 209.0 72.991699 13.0 73.028198 65.0 83.012001 11.0 84.394302 12.0 85.028297 70.0 87.007301 18.0 89.023201 132.0 92.965302 12.0 95.012604 16.0 96.997902 19.0 99.007698 34.0 101.023201 244.0 103.039101 18.0 111.007896 13.0 113.023201 134.0 119.033699 72.0 143.0336 29.0 159.029099 57.0 161.044601 100.0 179.056 17.0 306.298798 11.0 342.985504 10.0 445.297089 46.0 463.307098 303.0 504.818115 12.0 512.17688 11.0 607.347229 51.0 625.361084 160.0 681.692078 14.0 771.418396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350228 PEPMASS=835.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 162.0449 Da; putative annotation: N/A; putative formula: C6H11O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B1_Hilic_neg:scan:4743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350228 SCANS=28689 87.008202 128.0 96.9608 15.0 113.0224 33.0 126.061798 43.0 138.055298 81.0 142.0513 78.0 143.033401 27.0 166.044098 20.0 166.054596 355.0 168.066895 79.0 170.053802 90.0 179.056595 61.0 244.078705 24.0 262.101807 87.0 272.06839 19.0 290.087097 999.0 290.100891 254.0 290.117401 26.0 345.973389 71.0 407.979095 77.0 408.144287 232.0 424.128815 181.0 424.1409 16.0 453.225494 33.0 509.993591 52.0 573.000488 137.0 573.039124 18.0 609.358826 94.0 655.189697 137.0 694.99707 40.0 715.236572 164.0 791.323425 22.0 793.447693 86.0 805.379089 65.0 817.282776 197.0 835.266296 144.0 835.291626 332.0 835.403687 464.0 835.448303 475.0 835.498108 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350229 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 76.0431 Da; putative annotation: N/A; putative formula: C5H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350229 SCANS=28690 52.3825 46.0 59.012798 633.0 59.0154 54.0 64.588203 63.0 68.593803 52.0 71.012802 490.0 71.364998 54.0 72.992401 67.0 73.028702 244.0 74.023804 452.0 75.027397 59.0 83.012901 73.0 85.028603 267.0 88.6698 66.0 89.023598 170.0 93.033699 69.0 94.028397 53.0 101.023399 485.0 104.033997 128.0 111.0439 65.0 112.039597 71.0 113.023903 191.0 121.028503 83.0 124.015701 63.0 125.023804 283.0 130.086395 147.0 149.023804 92.0 153.018402 90.0 157.098404 62.0 161.004105 54.0 168.066406 84.0 173.0923 61.0 197.129593 246.0 213.122101 69.0 215.102798 88.0 215.139893 126.0 220.691193 157.0 225.126007 84.0 241.119003 999.0 243.097702 85.0 243.190704 133.0 257.113892 380.0 287.108307 103.0 287.149506 231.0 287.181305 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350230 PEPMASS=227.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B1:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350230 SCANS=28691 57.034 57.0 59.0131 141.0 63.688599 93.0 63.9132 67.0 65.981201 63.0 71.013199 84.0 71.049698 114.0 73.029297 66.0 87.393303 74.0 94.393204 65.0 95.049797 91.0 98.836998 66.0 99.044601 99.0 109.029503 120.0 137.024597 102.0 137.096893 103.0 139.112701 115.0 156.961807 78.0 163.040802 81.0 164.011505 212.0 165.0923 165.0 179.034698 112.0 181.071793 113.0 183.102707 999.0 196.025497 78.0 197.046097 457.0 207.047897 120.0 209.082901 110.0 227.055893 150.0 227.092499 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350231 PEPMASS=443.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.2922 Da; putative annotation: N/A; putative formula: C17H36N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_17NEG:scan:5594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350231 SCANS=28692 51.902 11.0 64.0998 10.0 71.014198 25.0 72.993401 35.0 73.029602 12.0 75.009102 22.0 78.781097 11.0 79.957901 14.0 82.992104 10.0 85.030197 295.0 87.846497 12.0 92.662498 10.0 95.014603 111.0 96.9608 13.0 101.025101 25.0 103.004402 15.0 113.025398 714.0 115.004204 12.0 127.4552 10.0 131.036102 30.0 133.778198 10.0 134.864105 10.0 157.0159 15.0 164.085495 25.0 167.664597 11.0 171.550598 11.0 175.018799 14.0 175.026596 190.0 179.146194 57.0 185.825897 10.0 193.037094 34.0 202.931702 12.0 213.524002 10.0 223.136398 194.0 267.126801 141.0 267.198914 33.0 271.122101 11.0 316.76001 11.0 355.013489 12.0 355.341492 13.0 381.319397 37.0 399.331207 155.0 403.099304 12.0 425.311005 74.0 437.226898 11.0 443.142303 26.0 443.234009 217.0 443.321198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350232 PEPMASS=321.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroquinic acid (delta mass: 132.021 Da; putative annotation: N/A; putative formula: C8H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:4083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350232 SCANS=28693 88.087196 26.0 100.209099 23.0 105.333603 28.0 109.028603 83.0 125.023903 67.0 132.211807 34.0 137.023804 38.0 138.823502 31.0 139.002701 52.0 141.018494 81.0 148.737 55.0 148.746902 147.0 148.766998 55.0 149.024002 100.0 153.007202 43.0 153.018402 395.0 154.997299 35.0 158.721298 40.0 161.023499 45.0 173.531998 91.0 173.550507 129.0 175.039001 52.0 183.029205 53.0 193.013 53.0 194.022003 38.0 199.039093 60.0 205.049698 93.0 215.070007 46.0 217.049805 140.0 218.082397 45.0 229.839005 40.0 231.029099 169.0 231.066498 63.0 235.059204 39.0 241.050293 71.0 259.060699 174.0 275.056702 56.0 277.070404 121.0 285.038513 68.0 303.049896 999.0 304.055908 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350233 PEPMASS=333.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 180.0059 Da; putative annotation: N/A; putative formula: C8H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350233 SCANS=28694 65.0028 100.0 68.454697 52.0 83.0131 71.0 87.574799 42.0 107.013199 85.0 125.023598 385.0 131.0495 47.0 135.044403 86.0 137.0233 210.0 149.024307 57.0 151.002899 148.0 159.044006 59.0 163.002899 132.0 165.018295 101.0 171.101105 64.0 173.534607 364.0 173.554092 193.0 175.039307 69.0 177.018707 50.0 177.054993 54.0 178.996094 66.0 199.038605 70.0 203.034805 62.0 217.049805 51.0 227.034393 53.0 243.027893 73.0 271.0242 63.0 289.034088 999.0 289.069 43.0 290.035706 65.0 315.0513 111.0 319.173798 47.0 326.819305 52.0 333.023285 110.0 333.06131 81.0 333.153687 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350234 PEPMASS=319.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 94.0527 Da; putative annotation: N/A; putative formula: C5H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_blkLCMS_01:scan:3950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350234 SCANS=28695 50.9683 48.0 61.924 55.0 61.968102 58.0 65.0131 168.0 66.008301 250.0 66.390198 52.0 72.3647 47.0 82.039497 90.0 96.515602 53.0 106.039902 999.0 107.035103 249.0 107.042 71.0 112.422997 62.0 118.039803 114.0 121.050499 81.0 131.034897 89.0 132.055801 103.0 133.051804 81.0 145.0513 159.0 147.067093 72.0 155.840897 65.0 171.0672 128.0 172.0625 126.0 184.089294 63.0 186.078598 87.0 198.078506 68.0 211.073502 77.0 212.095306 69.0 213.087601 83.0 225.089905 108.0 240.769501 63.0 250.110107 77.0 251.105698 75.0 257.658386 52.0 264.364594 61.0 265.08429 62.0 278.117004 64.0 278.986694 113.0 292.132599 151.0 318.983704 104.0 319.143707 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350235 PEPMASS=344.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 165.063 Da; putative annotation: N/A; putative formula: C2H3N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:5027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350235 SCANS=28696 41.001099 156.0 43.0205 134.0 44.019001 134.0 45.0242 134.0 55.014702 134.0 59.010399 999.0 60.015499 312.0 60.751499 134.0 61.014702 312.0 61.986801 134.0 68.994698 134.0 71.008797 780.0 71.803299 134.0 72.015503 156.0 73.028 780.0 74.030602 312.0 75.032799 156.0 76.031898 156.0 81.031601 312.0 83.014603 156.0 85.028 156.0 86.0131 156.0 87.010498 156.0 89.023804 468.0 90.030403 156.0 90.7519 134.0 91.025299 156.0 92.033699 156.0 97.028801 780.0 98.029503 312.0 99.032501 156.0 101.022797 780.0 102.023903 624.0 103.034302 156.0 104.033798 134.0 113.027298 468.0 114.024498 156.0 115.026199 156.0 117.042603 134.0 119.033699 312.0 120.0355 312.0 125.025803 156.0 126.643303 156.0 161.042099 134.0 163.054703 134.0 181.055099 134.0 182.053101 134.0 222.074295 134.0 283.25061 134.0 284.270996 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350236 PEPMASS=592.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose (delta mass: 189.0437 Da; putative annotation: N/A; putative formula: C11H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D006d0:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350236 SCANS=28697 59.012501 844.0 61.277901 59.0 69.551697 64.0 70.359596 47.0 71.012604 66.0 73.659302 57.0 75.363503 53.0 78.476601 55.0 87.007202 71.0 101.023003 92.0 113.023499 132.0 130.805801 54.0 144.044296 530.0 161.096497 81.0 177.873703 55.0 179.107193 110.0 181.085693 94.0 188.035294 152.0 197.117599 999.0 223.097702 240.0 241.107895 712.0 281.705505 66.0 283.119293 172.0 290.083893 158.0 298.054901 60.0 341.924805 61.0 510.808807 64.0 581.095276 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350237 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 5.4021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S082:scan:35272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350237 SCANS=28698 156.996307 71.0 172.968994 50.0 255.233398 999.0 256.088715 153.0 256.236603 437.0 259.101196 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350238 PEPMASS=174.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 16.9521 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14338:scan:9035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350238 SCANS=28699 47.6236 371.0 73.980003 68.0 86.980797 318.0 99.925201 288.0 103.976501 439.0 112.570999 136.0 116.928398 272.0 119.430298 68.0 130.966095 999.0 146.959702 227.0 158.008301 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350239 PEPMASS=174.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 23.9133 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048272TP24_3Lneg_P2A9_01_14357:scan:7396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350239 SCANS=28700 49.034801 16.0 50.854301 16.0 54.444302 16.0 57.794601 16.0 64.164497 16.0 66.3741 32.0 72.883797 16.0 83.937302 67.0 84.929199 89.0 85.0299 101.0 86.954102 71.0 86.976303 243.0 87.241699 34.0 92.026299 97.0 94.971199 16.0 99.926003 96.0 100.932999 149.0 102.970497 101.0 112.000504 96.0 118.966698 154.0 119.163498 34.0 119.670403 28.0 120.007004 25.0 121.015503 87.0 129.936493 299.0 130.084702 30.0 130.280899 19.0 130.966003 657.0 131.026703 53.0 131.050201 142.0 131.075897 39.0 131.102798 25.0 131.181702 27.0 131.707703 39.0 132.021896 16.0 132.117401 23.0 133.0383 85.0 142.889496 97.0 146.961105 999.0 149.975601 16.0 156.366592 16.0 160.897095 58.0 174.018295 119.0 175.014297 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350240 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Threonic acid (delta mass: 120.0419 Da; putative annotation: N/A; putative formula: C4H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350240 SCANS=28701 58.810299 11.0 59.012798 58.0 71.012802 54.0 72.991997 13.0 75.007698 999.0 88.9869 14.0 89.0233 97.0 101.023399 50.0 113.023499 29.0 119.033997 55.0 158.950607 17.0 179.055298 30.0 201.940796 11.0 208.934006 15.0 209.065903 20.0 230.087997 10.0 242.422806 12.0 254.938293 11.0 255.070404 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350241 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: Fludioxonil-TP CGA 192155|2,2-difluoro-1,3-benzodioxole-4-carboxylic acid (delta mass: 28.1076 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350241 SCANS=28702 57.034 88.0 59.013302 236.0 62.988098 23.0 71.0131 40.0 71.049599 67.0 72.992401 30.0 73.029503 39.0 83.050102 81.0 85.028801 88.0 87.0084 45.0 87.044601 82.0 91.018799 999.0 92.995598 33.0 97.029297 34.0 97.065804 186.0 99.044701 32.0 101.060799 14.0 109.0662 106.0 111.044899 24.0 111.081497 27.0 113.021004 31.0 113.060898 14.0 115.0401 64.0 123.082199 59.0 125.061203 25.0 127.0765 29.0 129.055893 36.0 135.0448 92.0 139.075607 39.0 141.091904 160.0 145.0504 46.0 149.096695 77.0 153.055801 76.0 157.010193 176.0 157.123901 24.0 167.072403 54.0 167.107193 124.0 169.087494 25.0 180.991104 14.0 182.953796 28.0 183.101807 25.0 185.082596 66.0 185.1185 142.0 201.001602 86.0 201.111893 86.0 211.098206 61.0 228.993607 44.0 229.029297 50.0 229.075607 73.0 229.108795 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350242 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 238.0838 Da; putative annotation: N/A; putative formula: C12H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350242 SCANS=28703 59.0121 787.0 60.077499 84.0 61.986801 104.0 68.228203 83.0 71.0121 999.0 75.746803 75.0 75.809998 107.0 89.022797 243.0 99.007202 131.0 101.022598 115.0 125.022903 606.0 125.6679 105.0 138.030807 171.0 157.710999 121.0 191.054993 116.0 196.907593 103.0 200.722305 107.0 201.646606 122.0 261.561401 106.0 293.088593 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350243 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 174.0527 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350243 SCANS=28704 50.849602 10.0 54.054401 12.0 58.515099 10.0 59.013199 43.0 61.1544 15.0 69.654198 13.0 71.013397 128.0 73.028801 65.0 79.837196 11.0 83.013603 35.0 85.029198 153.0 87.008202 14.0 89.0243 23.0 89.332603 12.0 90.828102 14.0 91.312103 12.0 92.381897 14.0 92.771103 13.0 99.008598 33.0 101.024399 289.0 108.395103 13.0 108.431702 16.0 108.552696 13.0 110.531601 12.0 113.024399 61.0 119.049698 12.0 129.482101 12.0 140.709198 12.0 149.060593 13.0 152.170502 10.0 159.029602 22.0 161.0457 123.0 163.040497 47.0 175.060898 179.0 177.019699 16.0 186.084503 15.0 191.019501 13.0 191.055603 59.0 193.307999 14.0 193.549606 14.0 223.091705 11.0 233.045898 24.0 235.081696 39.0 277.035797 18.0 318.240814 13.0 318.279114 13.0 318.597412 18.0 319.754211 17.0 337.114197 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350244 PEPMASS=355.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 192.0855 Da; putative annotation: N/A; putative formula: C5H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:2077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350244 SCANS=28705 59.012798 55.0 97.064598 34.0 108.020897 32.0 109.028397 89.0 112.984398 36.0 119.049202 74.0 123.044502 58.0 125.095901 48.0 135.0439 33.0 145.028595 35.0 151.039001 43.0 157.086807 34.0 159.044296 138.0 163.0392 110.0 173.059906 50.0 179.034698 31.0 193.049698 39.0 205.013199 82.0 227.143997 40.0 245.153793 69.0 249.185501 35.0 255.065994 54.0 267.102509 30.0 269.118805 37.0 269.154785 58.0 281.081909 152.0 282.087402 33.0 289.144989 68.0 293.176697 51.0 295.097687 58.0 296.104889 81.0 311.092407 60.0 311.129211 40.0 311.185486 31.0 312.079987 30.0 313.073608 72.0 313.10791 33.0 313.144592 105.0 313.181396 31.0 322.085205 59.0 325.071411 221.0 326.074493 43.0 337.165314 55.0 339.087189 58.0 339.182587 35.0 340.095215 999.0 341.098511 234.0 355.119202 429.0 355.172485 75.0 355.222412 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350245 PEPMASS=270.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 120.9843 Da; putative annotation: N/A; putative formula: C2H5NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350245 SCANS=28706 59.012699 384.0 60.0163 78.0 61.987202 389.0 71.012901 486.0 72.0159 61.0 87.577103 74.0 89.0233 933.0 90.026604 469.0 91.038803 104.0 114.054901 744.0 131.033798 150.0 132.037506 153.0 152.844193 67.0 163.059998 102.0 164.063995 181.0 198.123901 191.0 205.065704 67.0 224.023895 153.0 224.084503 392.0 240.019196 71.0 242.034103 177.0 269.212402 208.0 270.029602 999.0 270.098694 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350246 PEPMASS=681.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 340.7974 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350246 SCANS=28707 43.016602 78.0 59.013401 34.0 73.031303 39.0 81.029999 39.0 83.010399 34.0 87.006203 39.0 88.008003 34.0 89.023399 117.0 90.023399 34.0 92.157402 34.0 97.025703 78.0 99.004097 34.0 100.010696 34.0 101.0224 196.0 102.023499 39.0 111.002502 34.0 113.022301 196.0 113.952103 34.0 114.076599 34.0 114.258301 34.0 115.036301 34.0 117.017799 39.0 119.039299 78.0 133.052795 39.0 143.0327 196.0 144.041199 78.0 147.020004 39.0 159.025299 117.0 161.043198 999.0 162.048904 117.0 162.797501 34.0 171.008896 39.0 177.041504 39.0 179.055496 658.0 180.061096 117.0 189.045197 78.0 241.0056 34.0 263.077515 156.0 264.070007 39.0 281.077698 39.0 282.094086 34.0 306.088806 34.0 310.094788 39.0 315.054199 39.0 332.035095 39.0 333.060211 591.0 339.094086 78.0 340.132599 39.0 341.118286 117.0 342.120911 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350247 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 204.0639 Da; putative annotation: N/A; putative formula: C9H16OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:4058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350247 SCANS=28708 52.226002 25.0 53.102299 24.0 61.987099 35.0 72.243599 28.0 79.955803 29.0 81.0336 28.0 83.012703 37.0 92.926697 43.0 94.923897 34.0 96.958702 222.0 104.784401 35.0 110.974602 143.0 121.065002 65.0 123.044197 83.0 125.0233 57.0 145.065002 104.0 147.044098 93.0 149.023102 35.0 163.074707 40.0 165.054596 91.0 170.883301 34.0 188.047195 110.0 189.055099 999.0 190.058395 103.0 191.033905 96.0 201.4366 29.0 213.055405 47.0 219.877197 31.0 231.043198 56.0 231.066101 875.0 232.070007 134.0 233.045593 58.0 248.924301 48.0 257.045685 53.0 275.056885 369.0 302.898407 38.0 320.501709 32.0 390.819794 94.0 393.121307 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350248 PEPMASS=595.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 133.9526 Da; putative annotation: N/A; putative formula: H-2N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097149_n:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350248 SCANS=28709 55.0173 33.0 57.033001 19.0 59.012402 371.0 60.015598 29.0 69.032898 19.0 71.012398 325.0 72.015503 42.0 72.991501 21.0 73.028 189.0 74.031303 23.0 83.012398 73.0 85.028 137.0 85.999397 17.0 86.031197 23.0 87.007103 30.0 89.023003 210.0 90.0261 26.0 96.958504 23.0 97.028 49.0 99.007301 100.0 100.010399 18.0 101.023003 338.0 102.026398 87.0 103.027 16.0 111.0075 36.0 113.023102 89.0 114.026299 21.0 115.027802 12.0 115.038597 35.0 119.033501 20.0 123.0439 14.0 125.022903 39.0 129.0177 17.0 131.033798 33.0 138.969696 15.0 143.033707 17.0 149.044296 12.0 215.108002 20.0 233.065201 19.0 234.070206 15.0 299.137695 14.0 299.165405 764.0 300.168793 999.0 301.171814 269.0 461.219086 102.0 462.221985 356.0 463.225311 180.0 594.263977 386.0 595.182678 15.0 595.266724 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350249 PEPMASS=364.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 85.9261 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301312_JF_TARA_TREC_SPE_DOM_003_Z00_PPL_4_Neg:scan:3620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350249 SCANS=28710 57.0336 17.0 59.012901 29.0 72.992302 19.0 78.917999 131.0 79.956398 54.0 80.915901 220.0 80.964203 41.0 96.959198 127.0 126.893303 24.0 126.904099 590.0 143.900208 27.0 191.071899 32.0 199.1707 52.0 216.915604 252.0 221.153 62.0 228.988205 24.0 240.988495 35.0 245.190201 18.0 260.872803 22.0 260.905609 999.0 260.9375 31.0 261.00061 24.0 261.913086 31.0 264.990814 40.0 276.990387 30.0 277.181 25.0 277.214508 26.0 278.916412 344.0 278.949005 32.0 278.985199 69.0 281.00119 32.0 288.900299 162.0 294.979095 17.0 297.154114 194.0 303.195801 21.0 304.895508 122.0 304.986115 20.0 316.984314 32.0 320.926605 244.0 321.171906 22.0 321.209106 24.0 321.243805 21.0 322.906189 18.0 327.091492 17.0 344.9758 69.0 364.916595 421.0 364.990601 70.0 365.06369 32.0 365.196411 52.0 365.240906 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350250 PEPMASS=729.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tremulacin (delta mass: 202.0475 Da; putative annotation: N/A; putative formula: C8H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run806:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350250 SCANS=28711 83.050201 55.0 93.034599 26.0 109.029503 86.0 111.045197 201.0 121.029503 385.0 123.045197 57.0 137.024506 136.0 155.035095 130.0 173.045593 39.0 202.078796 86.0 405.119293 29.0 509.145386 107.0 527.155884 155.0 543.150818 62.0 553.134705 14.0 665.187073 999.0 683.197388 54.0 711.192688 57.0 729.195496 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350251 PEPMASS=837.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 658.3225 Da; putative annotation: N/A; putative formula: C34H50N4O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-B-CC:scan:7094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350251 SCANS=28712 59.012299 999.0 63.5494 36.0 65.755699 32.0 71.012398 91.0 71.1436 31.0 85.028 62.0 89.022598 42.0 92.107903 79.0 101.023102 74.0 113.022903 100.0 120.409203 36.0 161.045105 52.0 277.165314 81.0 299.496002 38.0 455.316315 63.0 499.307098 502.0 556.182678 41.0 653.90802 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350252 PEPMASS=413.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 42.0118 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:QC_mix_NEG_3:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350252 SCANS=28713 59.014099 104.0 71.014198 66.0 72.993896 50.0 85.029999 127.0 87.729599 48.0 95.014397 57.0 113.025002 261.0 119.051003 172.0 145.030197 125.0 163.040604 395.0 168.867706 54.0 234.528793 48.0 235.702103 56.0 249.062302 278.0 267.039001 86.0 267.073395 999.0 287.056091 68.0 413.109894 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350253 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 98.0366 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350253 SCANS=28714 61.809502 122.0 62.211899 109.0 70.542198 168.0 72.920799 118.0 74.684502 134.0 90.697403 147.0 91.161499 134.0 101.022003 189.0 104.3162 109.0 113.028198 118.0 115.043297 164.0 124.691902 113.0 135.047394 134.0 149.025299 193.0 150.771606 155.0 150.991806 109.0 152.009796 176.0 156.730499 155.0 161.246704 126.0 164.050003 441.0 165.040298 172.0 167.038895 180.0 179.069397 201.0 179.937607 118.0 181.052399 319.0 193.015396 122.0 198.178101 118.0 202.058105 130.0 203.100998 122.0 208.037506 814.0 209.036804 529.0 211.0616 634.0 212.1604 197.0 221.125504 172.0 222.944 160.0 223.057999 999.0 224.064407 311.0 225.063293 168.0 226.067001 164.0 231.106003 185.0 251.060501 160.0 268.124512 134.0 279.810303 160.0 297.387512 126.0 307.122711 109.0 336.028198 109.0 353.043793 113.0 366.12561 134.0 368.145294 122.0 369.30191 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350254 PEPMASS=269.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-.alpha.-Aminopimelic acid (delta mass: 95.074 Da; putative annotation: N/A; putative formula: C6H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:10_b2t1__double_KO:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350254 SCANS=28715 98.023598 89.0 112.075699 142.0 127.086502 17.0 129.055099 12.0 129.102798 23.0 130.086502 26.0 138.055206 10.0 148.669098 11.0 155.081696 10.0 169.134995 15.0 178.166199 11.0 207.151001 20.0 208.134293 13.0 223.145599 62.0 225.104095 20.0 225.161606 25.0 251.140106 999.0 269.150208 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350255 PEPMASS=643.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 337.0411 Da; putative annotation: N/A; putative formula: C11H19N3OS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089018:C12_1_neg_biol_dd:scan:3223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350255 SCANS=28716 51.7122 34.0 54.1134 42.0 58.029701 57.0 69.742203 33.0 74.007004 39.0 74.024803 183.0 75.449699 41.0 78.959 48.0 82.029701 65.0 86.024696 98.0 97.040802 61.0 99.056297 214.0 105.996803 47.0 109.040703 56.0 110.621201 35.0 123.349197 43.0 128.030106 73.0 128.0354 901.0 143.046204 999.0 146.046005 65.0 147.900497 40.0 153.066696 39.0 155.698593 42.0 155.943695 42.0 167.046097 54.0 179.046204 224.0 197.056595 60.0 200.716202 39.0 203.049393 37.0 210.088898 208.0 228.124893 34.0 254.078003 248.0 272.089111 650.0 304.060699 131.0 306.075592 62.0 338.047302 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350256 PEPMASS=233.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:4541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350256 SCANS=28717 51.537998 23.0 55.6595 21.0 57.126099 21.0 63.559601 21.0 66.8582 22.0 87.008598 52.0 93.0345 86.0 95.013702 23.0 101.0811 21.0 107.050102 26.0 109.0298 136.0 112.985199 27.0 115.055397 47.0 117.035301 21.0 119.0504 58.0 121.029297 64.0 131.050507 61.0 131.129593 22.0 132.868195 26.0 133.065903 193.0 135.045593 93.0 136.932297 90.0 137.024597 101.0 143.049896 166.0 145.017502 13.0 145.029495 763.0 145.066101 56.0 146.037903 33.0 147.044998 51.0 149.061005 22.0 159.0457 152.0 160.017303 51.0 161.024597 91.0 161.060806 538.0 162.032303 56.0 163.040207 999.0 164.926697 125.0 171.045197 479.0 173.024399 35.0 174.032898 29.0 177.055405 58.0 187.040207 157.0 189.055695 814.0 190.026993 25.0 205.0504 89.0 215.035004 311.0 233.045502 954.0 233.153397 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350257 PEPMASS=1279.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 1100.7728 Da; putative annotation: N/A; putative formula: C61H100N10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:5862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350257 SCANS=28718 51.038799 49.0 59.013901 95.0 59.196499 17.0 71.013603 162.0 89.024399 291.0 97.066299 22.0 101.024399 112.0 113.024803 104.0 118.312798 17.0 119.035202 145.0 137.727707 17.0 179.056595 58.0 253.217499 29.0 276.938812 18.0 311.168213 68.0 397.3479 26.0 415.286713 40.0 415.35791 999.0 459.265015 30.0 459.347809 884.0 595.648682 21.0 639.40918 126.0 700.820129 19.0 728.599426 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350258 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 176.0684 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350258 SCANS=28719 54.551601 33.0 57.033501 51.0 59.012798 450.0 68.799004 35.0 71.012802 186.0 72.992203 47.0 73.0289 111.0 78.958099 74.0 80.402496 41.0 83.0131 87.0 85.028503 329.0 87.007698 68.0 89.023399 73.0 95.013 58.0 97.028702 129.0 99.007797 53.0 99.044197 65.0 101.023399 188.0 103.0392 130.0 109.028999 53.0 111.019302 68.0 113.023499 999.0 115.039398 54.0 124.040604 48.0 125.023499 52.0 127.039497 48.0 130.215698 45.0 134.413498 53.0 143.0345 102.0 155.467896 43.0 160.843506 38.0 163.061203 80.0 213.257996 47.0 217.070007 47.0 219.0215 289.0 221.564697 39.0 271.081299 41.0 295.12381 82.0 303.104706 48.0 303.1492 102.0 307.103912 42.0 339.122803 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350259 PEPMASS=671.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABITOL (delta mass: 520.2603 Da; putative annotation: N/A; putative formula: C29H37N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_14RF21474_NEG:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350259 SCANS=28720 50.228199 91.0 52.203602 87.0 59.0126 216.0 61.0672 90.0 68.4179 205.0 68.4217 188.0 71.012604 379.0 84.837196 99.0 89.0233 258.0 93.046898 88.0 101.023201 286.0 113.023499 169.0 151.060501 116.0 156.645599 98.0 183.521194 86.0 190.533295 99.0 325.543304 110.0 333.859497 106.0 363.617798 113.0 592.01709 99.0 625.386902 686.0 671.31488 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350260 PEPMASS=314.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 5.0452 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350260 SCANS=28721 78.9589 623.0 96.969101 136.0 111.019096 999.0 120.969002 118.0 127.053703 14.0 150.988007 30.0 158.924393 72.0 174.980103 74.0 192.989105 222.0 210.999893 509.0 254.951401 31.0 272.958191 42.0 280.017395 10.0 290.971191 64.0 305.019104 79.0 314.135986 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350261 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 50.1973 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:11833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350261 SCANS=28722 52.124901 120.0 53.52 165.0 56.069599 125.0 56.9981 155.0 59.013199 521.0 61.7099 132.0 67.204399 142.0 71.013397 999.0 73.029099 358.0 83.013496 248.0 83.2379 151.0 85.029297 406.0 89.0243 288.0 91.1287 182.0 101.024399 951.0 113.024399 386.0 117.2873 162.0 119.061096 164.0 119.136101 179.0 119.827003 153.0 121.774696 156.0 125.024696 183.0 125.984299 178.0 141.180893 186.0 169.014206 432.0 175.457001 162.0 193.489502 163.0 193.530594 185.0 198.930099 195.0 210.430603 168.0 220.883301 163.0 228.372192 172.0 283.852386 188.0 345.30011 286.0 413.388 186.0 469.259399 206.0 475.885101 202.0 507.354614 921.0 508.355988 359.0 511.361908 203.0 532.020081 178.0 541.534424 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350262 PEPMASS=493.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 134.0364 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350262 SCANS=28723 72.991699 150.0 91.801003 29.0 109.028198 46.0 123.043701 66.0 132.020493 35.0 133.028198 120.0 134.036194 34.0 135.043793 999.0 136.047104 30.0 137.022903 23.0 145.028305 33.0 147.043793 20.0 151.038803 80.0 159.044098 18.0 160.015396 190.0 161.023193 620.0 162.026993 18.0 173.023102 14.0 177.018494 26.0 178.026001 32.0 179.033905 238.0 180.037598 15.0 197.044495 219.0 211.039795 28.0 211.075302 46.0 221.044907 16.0 251.071396 24.0 255.029297 20.0 255.066299 34.0 295.060211 96.0 313.035889 13.0 331.081787 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350263 PEPMASS=243.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 70.0762 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350263 SCANS=28724 61.987499 603.0 65.013702 133.0 65.997299 98.0 81.0466 96.0 82.037498 75.0 89.010597 105.0 91.027 134.0 97.025597 72.0 106.037598 90.0 109.039101 81.0 110.0383 117.0 120.014 149.0 121.043098 75.0 123.031898 75.0 125.100304 103.0 131.019806 67.0 132.019501 89.0 132.053299 139.0 133.025406 112.0 133.042007 300.0 134.033905 78.0 135.014099 68.0 135.070206 68.0 142.032104 110.0 143.041199 104.0 145.027206 152.0 145.039505 76.0 146.068802 181.0 147.051193 94.0 148.051498 71.0 154.949493 121.0 157.051407 109.0 158.024506 85.0 158.043396 158.0 159.019897 73.0 161.028397 68.0 162.049698 99.0 163.113998 87.0 170.054306 76.0 172.048203 114.0 173.038895 127.0 174.033096 77.0 181.123505 248.0 183.141006 79.0 186.029999 66.0 186.053497 66.0 188.053696 106.0 199.132996 198.0 207.101395 999.0 225.110596 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350264 PEPMASS=238.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate (delta mass: 26.9715 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350264 SCANS=28725 79.957603 999.0 80.965401 480.0 98.931602 83.0 116.025902 89.0 128.942307 289.0 139.991394 108.0 152.002396 87.0 152.035904 61.0 155.986694 74.0 196.026199 66.0 212.002701 63.0 224.029495 95.0 225.010605 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350265 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 302.1161 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350265 SCANS=28726 57.0336 211.0 59.012798 444.0 69.0336 182.0 71.012604 300.0 72.991997 459.0 73.028397 378.0 75.007599 226.0 83.012901 162.0 83.049103 153.0 85.028397 311.0 87.007797 389.0 87.043701 147.0 97.028702 191.0 99.043999 254.0 100.745102 127.0 101.023499 157.0 109.028702 176.0 109.065201 126.0 111.008003 142.0 111.043999 232.0 113.022903 172.0 115.919601 143.0 116.927597 404.0 123.044296 159.0 124.039398 141.0 125.059502 134.0 127.039703 173.0 133.064804 148.0 137.059601 231.0 147.081604 139.0 150.054993 137.0 151.039093 166.0 159.080093 172.0 160.840698 154.0 162.396606 139.0 163.039307 128.0 163.075302 177.0 173.061295 126.0 175.0755 127.0 189.0914 197.0 191.070801 176.0 193.086899 126.0 225.952698 200.0 231.1026 159.0 301.111206 172.0 303.156891 131.0 433.160706 134.0 451.188812 129.0 460.660004 136.0 495.184998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350266 PEPMASS=224.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-4-hydroxy-3-methoxy-benzoate (delta mass: 43.0082 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:3873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350266 SCANS=28727 59.012798 46.0 65.002098 40.0 71.012802 27.0 89.023201 27.0 89.038498 22.0 91.054398 14.0 93.033401 328.0 94.036697 115.0 95.037804 60.0 95.0401 62.0 104.025703 13.0 117.0336 22.0 118.036797 13.0 119.048897 17.0 121.028198 712.0 122.031799 324.0 123.0327 342.0 123.035202 144.0 132.020706 26.0 134.035904 16.0 135.044098 72.0 136.047195 33.0 137.022995 16.0 137.048203 21.0 137.051102 19.0 147.044403 41.0 149.023407 851.0 149.048004 27.0 149.051193 18.0 150.026596 496.0 151.027405 999.0 152.010605 32.0 153.013596 22.0 154.014206 43.0 163.038696 61.0 164.046997 436.0 165.018204 14.0 165.043198 47.0 165.050095 215.0 166.021393 24.0 166.051498 592.0 167.021896 48.0 169.049896 18.0 171.054306 14.0 179.070007 32.0 181.074097 62.0 194.016495 88.0 195.018097 402.0 209.0401 54.0 210.041794 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350267 PEPMASS=292.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 113.1283 Da; putative annotation: N/A; putative formula: C6H15N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A8_172:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350267 SCANS=28728 55.017899 114.0 56.021301 47.0 57.033699 54.0 58.0051 13.0 58.036999 26.0 59.012901 999.0 59.015999 20.0 60.0163 166.0 71.013 521.0 72.016403 128.0 72.992302 34.0 73.028702 309.0 74.031998 77.0 83.013199 163.0 84.016602 68.0 85.0289 348.0 86.000298 35.0 86.032204 117.0 87.003601 14.0 87.008301 34.0 89.023804 124.0 90.0271 26.0 95.013603 25.0 96.017197 12.0 99.0084 100.0 100.011803 37.0 101.024101 929.0 101.031197 20.0 102.027397 386.0 113.0242 191.0 114.027603 108.0 119.034698 35.0 119.295097 11.0 120.038101 20.0 125.023399 14.0 127.1129 13.0 142.488602 13.0 143.034698 16.0 159.030701 13.0 160.033096 14.0 161.045303 58.0 162.048798 36.0 200.137604 23.0 207.524094 10.0 214.1828 10.0 292.184814 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350268 PEPMASS=211.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3,4-dihydroxybenzoate (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Lo.pe._1-C,3_01_16820:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350268 SCANS=28729 49.477299 131.0 54.967999 61.0 63.591099 53.0 66.497398 96.0 74.709099 93.0 94.033501 91.0 106.353302 80.0 108.0215 427.0 112.559601 107.0 115.848801 120.0 121.029404 107.0 121.235397 59.0 123.0494 96.0 135.007904 69.0 140.792999 72.0 151.876999 75.0 152.011398 999.0 152.768799 107.0 153.013199 166.0 156.862595 91.0 167.037796 171.0 171.088104 59.0 195.998993 85.0 197.001297 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350269 PEPMASS=883.538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 646.4761 Da; putative annotation: N/A; putative formula: C31H58N12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350269 SCANS=28730 59.013302 197.0 63.0359 50.0 69.363701 25.0 71.013298 146.0 73.028999 57.0 75.0084 729.0 81.877502 23.0 85.028999 60.0 89.023804 39.0 89.707901 23.0 93.422997 25.0 94.905296 26.0 99.008698 32.0 101.0242 98.0 113.024101 76.0 125.024399 30.0 159.029495 40.0 219.051407 56.0 228.5737 32.0 513.345825 31.0 567.301697 999.0 755.780579 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350270 PEPMASS=925.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 746.4498 Da; putative annotation: N/A; putative formula: C41H54N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:4049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350270 SCANS=28731 54.2631 50.0 59.014301 205.0 71.014198 673.0 73.029999 54.0 81.647202 52.0 85.719902 59.0 87.009102 61.0 89.024803 293.0 97.030403 74.0 101.024902 212.0 109.066597 162.0 113.0252 121.0 114.220802 50.0 119.035301 89.0 125.025398 99.0 132.769302 51.0 162.356796 58.0 163.113495 132.0 171.103607 175.0 179.058197 78.0 201.114197 168.0 207.103897 632.0 223.091293 56.0 225.114502 410.0 235.082794 86.0 255.234406 999.0 354.325592 57.0 397.137909 398.0 415.144714 89.0 534.765381 58.0 623.258789 128.0 861.491577 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350271 PEPMASS=802.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 623.5139 Da; putative annotation: N/A; putative formula: C38H65N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098379_n:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350271 SCANS=28732 56.000999 121.0 59.012402 662.0 66.029701 91.0 66.404999 86.0 66.797203 90.0 71.012199 369.0 83.908699 106.0 86.9077 122.0 88.309601 111.0 89.023003 999.0 90.262703 115.0 93.476799 131.0 99.261703 119.0 101.022903 496.0 112.984001 318.0 113.023102 253.0 119.033699 370.0 136.881104 117.0 142.319397 108.0 146.686493 111.0 161.044907 172.0 221.781006 134.0 253.253296 144.0 401.112915 119.0 474.357605 119.0 529.352295 133.0 583.505981 128.0 630.516479 131.0 756.562927 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350272 PEPMASS=1398.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 684.22 Da; putative annotation: N/A; putative formula: C30H40N2O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2ab_neg:scan:10961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350272 SCANS=28733 140.010498 23.0 196.036301 18.0 253.215393 999.0 255.2314 108.0 279.230713 41.0 281.246399 369.0 281.277496 14.0 460.285492 11.0 478.29071 71.0 714.502625 145.0 1398.834106 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350273 PEPMASS=221.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxycinnamic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_neg_02416:scan:4043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350273 SCANS=28734 55.018398 25.0 57.0341 13.0 59.013401 12.0 131.050095 67.0 133.065796 999.0 135.081406 23.0 137.060593 11.0 149.060699 40.0 149.097107 13.0 151.040207 17.0 159.045197 102.0 159.081604 19.0 163.076904 11.0 177.019104 23.0 177.030594 13.0 177.055603 134.0 177.064804 10.0 177.074905 11.0 177.092102 84.0 177.128403 36.0 179.071198 16.0 179.107605 11.0 191.0345 14.0 193.050201 18.0 203.034698 26.0 203.071198 18.0 203.107697 18.0 206.022095 34.0 221.009094 17.0 221.030807 11.0 221.032593 13.0 221.045395 100.0 221.057007 21.0 221.081894 104.0 221.093094 14.0 221.118607 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350274 PEPMASS=814.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 471.4812 Da; putative annotation: N/A; putative formula: C33H61N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350274 SCANS=28735 59.012798 887.0 59.0159 112.0 68.994698 656.0 71.012802 506.0 84.007896 68.0 87.007797 62.0 89.0233 757.0 101.023399 392.0 112.984596 999.0 113.023102 211.0 119.034203 362.0 138.2845 74.0 149.044403 72.0 182.596497 55.0 201.672104 57.0 226.026001 84.0 239.237106 128.0 258.82309 73.0 272.033112 606.0 273.035187 103.0 303.28891 176.0 325.112 86.0 461.438599 378.0 462.438385 113.0 535.150879 62.0 535.644287 60.0 588.53302 215.0 589.535217 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350275 PEPMASS=371.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 44.1452 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350275 SCANS=28736 213.093506 10.0 267.233185 25.0 269.1716 14.0 273.108398 11.0 281.303802 14.0 283.225189 19.0 293.423615 15.0 295.308899 98.0 297.281189 12.0 299.148499 19.0 303.195709 18.0 307.373596 26.0 309.334015 94.0 311.278687 112.0 313.370789 33.0 317.351196 15.0 323.342499 79.0 324.332092 13.0 325.328186 104.0 327.167114 113.0 333.306793 14.0 335.287689 60.0 339.345215 54.0 341.38031 21.0 343.22229 19.0 351.311005 47.0 353.326294 999.0 355.273499 17.0 356.113403 12.0 371.233887 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350276 PEPMASS=289.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 86.4286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S067:scan:13195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350276 SCANS=28737 113.023804 279.0 117.019997 33.0 117.031097 57.0 119.049202 999.0 120.052498 104.0 175.022903 188.0 203.076508 58.0 222.052795 30.0 234.9897 63.0 283.156403 136.0 285.172394 69.0 286.077393 360.0 287.019989 60.0 287.032288 43.0 287.077789 86.0 287.100189 77.0 287.149597 69.0 289.164215 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350277 PEPMASS=662.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 513.369 Da; putative annotation: N/A; putative formula: C30H43N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096992_n:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350277 SCANS=28738 50.494202 65.0 51.434502 65.0 55.311901 70.0 57.362801 58.0 59.012501 808.0 60.576099 64.0 63.504101 74.0 65.038101 94.0 68.256699 67.0 71.012398 559.0 71.500801 60.0 89.023102 999.0 93.033302 119.0 101.023003 586.0 113.023102 300.0 119.033798 477.0 125.096001 220.0 131.034103 86.0 139.155197 76.0 144.153503 74.0 150.484604 68.0 187.097 122.0 221.118103 113.0 253.255295 115.0 298.2771 147.0 339.19931 375.0 340.202698 585.0 341.199188 984.0 342.200592 538.0 354.304596 91.0 436.346313 154.0 454.355591 159.0 535.193481 94.0 540.63678 88.0 616.409912 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350278 PEPMASS=255.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl orsellincarboxylate (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350278 SCANS=28739 57.033199 82.0 59.012501 48.0 59.542198 23.0 67.017601 147.0 69.033401 28.0 70.120598 59.0 75.007401 81.0 79.017601 38.0 83.049004 30.0 91.0177 58.0 91.0541 60.0 96.781303 28.0 99.0439 98.0 103.413002 24.0 108.020699 28.0 109.028801 37.0 109.065002 28.0 119.048897 188.0 122.035301 36.0 123.043602 62.0 137.022598 26.0 137.059296 73.0 147.044098 349.0 149.023102 108.0 149.095703 47.0 151.075195 23.0 163.038895 61.0 164.0466 42.0 171.583405 26.0 171.662292 27.0 179.070404 999.0 184.875397 77.0 193.121994 30.0 195.099396 40.0 197.060303 31.0 202.886902 49.0 211.096695 105.0 211.133102 49.0 219.845505 336.0 223.061005 25.0 237.112503 102.0 240.064697 81.0 255.048401 35.0 255.068604 29.0 255.088303 701.0 255.123093 169.0 255.1586 42.0 255.232605 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350279 PEPMASS=353.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 156.059 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350279 SCANS=28740 59.014 335.0 70.009697 42.0 74.954498 49.0 102.949402 468.0 118.944504 120.0 123.119301 39.0 130.890198 111.0 135.046707 100.0 141.005493 54.0 146.938599 510.0 174.880402 325.0 179.036102 141.0 184.400604 46.0 190.930603 87.0 191.056503 105.0 218.869904 138.0 236.880798 107.0 251.072495 67.0 262.061096 55.0 263.074188 131.0 264.077087 73.0 278.097992 55.0 279.066711 501.0 286.922302 51.0 294.092499 262.0 295.061188 136.0 307.063904 114.0 310.082703 67.0 321.076813 62.0 322.085114 327.0 323.056396 832.0 338.080292 999.0 353.099304 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350280 PEPMASS=148.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 11.0082 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B3_Hilic_neg:scan:8295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350280 SCANS=28741 61.987801 60.0 64.005898 135.0 64.018501 61.0 65.013901 679.0 65.9981 773.0 66.010399 131.0 66.034103 37.0 67.028503 283.0 68.013496 165.0 74.019302 40.0 77.018898 54.0 79.030899 143.0 80.001099 55.0 80.014397 124.0 81.047798 55.0 82.016998 42.0 82.028503 160.0 82.042702 146.0 86.028999 57.0 90.013496 73.0 91.031403 234.0 92.028801 44.0 93.006897 178.0 93.021202 59.0 94.029099 89.0 103.037003 47.0 103.966202 63.0 105.0345 102.0 105.047997 39.0 106.0187 40.0 106.027802 47.0 106.041801 300.0 108.006798 112.0 108.031303 96.0 118.040398 258.0 119.0233 67.0 119.048599 50.0 120.023399 219.0 120.056198 151.0 121.004601 203.0 121.016502 68.0 121.042397 228.0 121.058502 68.0 130.044998 70.0 133.007797 71.0 133.029907 168.0 147.0401 56.0 148.016998 205.0 148.036194 93.0 148.053497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350281 PEPMASS=180.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 17.9109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:12220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350281 SCANS=28742 50.629902 70.0 55.758999 59.0 59.012501 528.0 69.144402 647.0 69.987999 68.0 71.012604 700.0 73.028099 93.0 78.957603 200.0 85.028198 109.0 86.7854 77.0 89.023201 199.0 92.992599 642.0 96.781197 182.0 101.023102 353.0 112.9842 165.0 113.022903 93.0 117.884499 68.0 136.972702 85.0 136.9823 999.0 163.060196 87.0 180.972397 91.0 181.070801 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350282 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 132.0436 Da; putative annotation: D-Ribose; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350282 SCANS=28743 59.012901 233.0 64.838402 64.0 71.012802 136.0 89.023399 999.0 89.982002 65.0 97.028702 103.0 101.023499 245.0 119.033897 119.0 128.034805 204.0 131.034698 158.0 152.5439 88.0 167.020004 120.0 173.940704 79.0 198.076599 479.0 199.079895 365.0 202.009003 69.0 204.493393 68.0 220.883194 178.0 221.0681 89.0 244.130005 81.0 269.65329 77.0 293.780701 66.0 473.209198 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350283 PEPMASS=453.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 110.0831 Da; putative annotation: N/A; putative formula: C6H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20_DHA_ester_V70_F2:scan:2709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350283 SCANS=28744 59.013699 50.0 64.421799 33.0 69.0345 90.0 73.037102 38.0 85.8451 37.0 93.825401 34.0 95.050102 56.0 96.969101 43.0 97.029404 35.0 97.065697 216.0 101.024399 79.0 107.050102 81.0 109.065804 97.0 115.040199 37.0 121.065598 51.0 121.102097 58.0 123.044899 60.0 123.081299 58.0 127.076797 43.0 133.066101 87.0 135.081604 71.0 141.055603 240.0 143.877808 33.0 145.114105 43.0 147.080902 40.0 149.133408 44.0 151.076599 45.0 173.476898 39.0 191.107697 186.0 194.031296 43.0 208.074005 101.0 257.103912 43.0 272.492798 41.0 308.210602 38.0 313.217285 74.0 357.207214 51.0 407.244293 314.0 425.255402 999.0 453.250488 529.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350284 PEPMASS=677.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 83.9617 Da; putative annotation: N/A; putative formula: C3HO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350284 SCANS=28745 54.0182 46.0 54.141399 44.0 54.6423 52.0 65.030899 48.0 65.469498 63.0 71.339996 55.0 74.741898 61.0 83.023903 85.0 86.784401 54.0 93.292397 59.0 102.1483 48.0 117.033302 93.0 130.138504 51.0 143.868195 56.0 151.001999 49.0 168.861603 53.0 182.816193 57.0 183.043793 163.0 185.431396 57.0 217.990707 132.0 222.3517 53.0 227.033905 143.0 244.852997 53.0 249.636993 57.0 250.485397 48.0 255.029099 631.0 258.498199 51.0 277.908997 50.0 283.0242 917.0 284.032013 121.0 285.039886 999.0 309.061401 52.0 340.996185 119.0 359.363312 52.0 368.992188 192.0 430.088898 420.0 431.09671 443.0 447.091614 308.0 464.026794 60.0 481.133514 53.0 593.147705 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350285 PEPMASS=224.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Fluoro-9H-carbazole (delta mass: 40.0292 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF31_NEG:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350285 SCANS=28746 51.907902 86.0 54.718399 86.0 60.986599 97.0 86.981697 88.0 87.292099 92.0 90.195396 90.0 101.023499 158.0 102.026703 123.0 109.254799 118.0 136.242493 93.0 142.514404 87.0 144.190399 109.0 159.331497 96.0 163.059998 371.0 163.751999 92.0 164.063507 999.0 171.147202 97.0 173.472 173.0 184.053604 98.0 196.825302 91.0 220.816101 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350286 PEPMASS=532.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 353.1684 Da; putative annotation: N/A; putative formula: C12H15N15O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350286 SCANS=28747 50.569599 17.0 56.347099 17.0 57.107399 18.0 59.0135 79.0 63.473 16.0 71.013702 66.0 89.0243 297.0 98.024803 114.0 101.0243 85.0 113.0242 80.0 116.026802 35.0 116.035202 999.0 116.071503 85.0 119.034599 153.0 127.977501 20.0 143.034897 52.0 149.045593 20.0 161.045593 68.0 179.056 187.0 253.093094 38.0 334.430511 24.0 371.604889 25.0 390.19809 22.0 390.316711 21.0 415.145599 778.0 415.202087 32.0 502.006287 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350287 PEPMASS=471.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 278.2969 Da; putative annotation: N/A; putative formula: C20H38) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray051_MX746019_negLIPIDS_10-010:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350287 SCANS=28748 56.0233 55.0 59.013401 374.0 61.9893 92.0 71.012604 161.0 71.014503 137.0 71.019997 66.0 72.993401 96.0 75.004501 85.0 75.009003 495.0 75.014198 59.0 83.050201 60.0 85.027702 118.0 87.009399 324.0 89.0242 130.0 95.014 176.0 99.044296 56.0 100.9291 63.0 113.010201 64.0 113.016899 82.0 113.024101 560.0 113.028198 147.0 113.032402 72.0 114.016502 58.0 114.998802 89.0 129.020004 128.0 129.022995 68.0 131.033401 100.0 152.072601 54.0 162.068405 55.0 163.022507 80.0 175.039703 80.0 175.044495 113.0 193.035004 120.0 196.0634 63.0 199.059799 62.0 241.216995 61.0 266.778992 63.0 267.093903 90.0 269.174805 56.0 397.301605 63.0 397.320404 71.0 403.359589 95.0 429.348602 90.0 460.297302 67.0 471.163513 85.0 471.281403 71.0 471.296204 88.0 471.308807 167.0 471.332886 999.0 471.351807 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350288 PEPMASS=279.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 111.9794 Da; putative annotation: N/A; putative formula: C4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350288 SCANS=28749 52.722698 33.0 58.263 34.0 72.190498 34.0 72.309196 35.0 72.467003 36.0 76.418297 42.0 81.493401 33.0 87.008499 373.0 91.913498 110.0 100.942596 34.0 101.024101 53.0 104.6875 39.0 111.569603 37.0 112.253502 36.0 116.071701 303.0 126.988602 39.0 127.001404 162.0 136.3237 43.0 147.045303 73.0 148.982895 52.0 149.024506 45.0 149.412094 46.0 150.686707 45.0 151.001404 53.0 154.158905 38.0 163.039703 59.0 165.019394 43.0 167.034805 156.0 176.977905 269.0 183.457504 43.0 188.092499 43.0 190.993805 57.0 191.034897 100.0 194.429794 44.0 194.975998 51.0 194.989105 102.0 207.029999 81.0 213.001694 124.0 234.983505 53.0 235.024704 999.0 236.028397 191.0 270.141113 39.0 270.769104 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350289 PEPMASS=957.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 662.3597 Da; putative annotation: N/A; putative formula: C27H50N8O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:4021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350289 SCANS=28750 97.027496 138.0 112.926598 54.0 113.024002 109.0 113.467598 69.0 119.034599 245.0 131.034393 107.0 142.934204 45.0 143.621201 39.0 148.9207 54.0 149.046204 97.0 150.717102 41.0 153.018204 105.0 175.040497 80.0 190.758499 45.0 193.049698 193.0 205.071701 101.0 270.048309 140.0 272.460907 49.0 389.12381 86.0 437.306213 54.0 438.304291 52.0 455.139893 47.0 455.31601 825.0 455.362305 67.0 456.123199 51.0 456.15979 43.0 456.319885 170.0 457.054291 41.0 457.280487 41.0 457.701385 47.0 458.28891 45.0 537.185608 71.0 621.390076 103.0 661.354614 79.0 679.369812 105.0 680.151672 39.0 680.37262 80.0 733.405823 73.0 827.456604 64.0 858.637817 52.0 915.35791 69.0 917.383972 67.0 955.486328 64.0 956.477112 41.0 956.530396 62.0 956.68457 51.0 957.034302 58.0 957.411377 101.0 957.468689 999.0 957.893005 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350290 PEPMASS=699.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 550.3719 Da; putative annotation: N/A; putative formula: C33H52N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:12451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350290 SCANS=28751 52.620602 123.0 59.0131 605.0 66.056099 181.0 71.013298 783.0 71.487 150.0 73.028999 227.0 77.498497 160.0 78.197502 144.0 85.028999 221.0 89.024002 284.0 91.9133 300.0 94.772903 175.0 98.996399 152.0 101.0243 999.0 107.8535 156.0 112.985703 581.0 113.024498 372.0 123.4608 140.0 133.850494 167.0 139.316696 147.0 149.0457 146.0 165.764603 148.0 187.399994 159.0 202.632996 159.0 225.112793 186.0 241.516403 197.0 243.963593 144.0 246.811798 186.0 311.60849 180.0 457.486206 190.0 653.408386 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350291 PEPMASS=471.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 234.1621 Da; putative annotation: N/A; putative formula: C15H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350291 SCANS=28752 53.820301 113.0 57.0336 348.0 59.012699 717.0 71.012604 197.0 73.028397 272.0 75.007698 145.0 78.9179 135.0 80.915703 137.0 83.048897 130.0 85.028999 205.0 87.007698 999.0 97.064903 224.0 99.0439 330.0 112.984497 164.0 113.024101 123.0 113.059402 193.0 127.039597 212.0 139.0401 176.0 139.0755 130.0 143.070602 218.0 160.841995 215.0 185.081406 124.0 225.320206 196.0 251.1698 121.0 319.955597 125.0 471.253906 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350292 PEPMASS=249.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 31.1219 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S73_neg_1:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350292 SCANS=28753 59.012798 19.0 71.049301 30.0 79.956299 84.0 81.952301 15.0 83.049103 17.0 112.984703 22.0 116.994904 76.0 121.065102 92.0 123.080902 23.0 135.080505 14.0 137.095993 21.0 149.097 20.0 151.112396 16.0 154.991898 17.0 161.061203 17.0 161.096603 152.0 171.983002 25.0 176.993301 24.0 177.128296 22.0 177.494904 16.0 178.992493 43.0 182.987198 89.0 184.001297 268.0 184.503098 174.0 184.999893 166.0 185.502197 20.0 188.996597 21.0 189.127701 71.0 198.998795 22.0 203.144196 48.0 205.068298 36.0 205.087402 197.0 205.126801 94.0 205.1595 999.0 209.003906 16.0 218.031494 58.0 219.140198 16.0 220.983902 18.0 228.989304 359.0 231.139404 24.0 240.046097 27.0 248.582504 176.0 249.000793 139.0 249.051804 144.0 249.079193 300.0 249.115097 64.0 249.150101 876.0 249.184906 84.0 249.552795 16.0 249.579605 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350293 PEPMASS=243.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 101.173 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ar.el._1-A,7_01_16811:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350293 SCANS=28754 93.017097 63.0 99.927597 108.0 101.941704 76.0 104.354698 81.0 107.652603 150.0 112.187897 58.0 118.175301 110.0 120.5504 53.0 121.033401 121.0 122.022697 66.0 126.344803 60.0 130.078796 58.0 134.210205 100.0 135.076004 76.0 135.251907 60.0 136.083496 116.0 142.100296 97.0 183.1577 97.0 198.186798 118.0 199.036697 95.0 199.183395 999.0 199.7341 105.0 200.182907 200.0 202.126907 84.0 204.395294 68.0 208.985992 55.0 213.030594 58.0 217.598801 55.0 223.046906 71.0 235.121704 60.0 239.208694 79.0 242.092697 95.0 243.175293 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350294 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 178.0626 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350294 SCANS=28755 55.084702 20.0 59.012299 25.0 61.394402 21.0 62.735802 22.0 70.496101 72.0 71.012497 36.0 75.007401 23.0 85.028099 23.0 87.870201 20.0 89.038002 61.0 92.635002 21.0 93.032997 80.0 96.779503 21.0 108.019897 68.0 109.027397 28.0 111.007103 24.0 117.033096 111.0 119.048698 766.0 121.027496 33.0 123.042999 25.0 125.023201 20.0 133.028198 42.0 134.035904 922.0 137.0224 39.0 146.035599 24.0 147.043701 97.0 148.050995 46.0 149.021896 21.0 149.058807 54.0 151.037796 32.0 152.009399 20.0 158.949203 25.0 161.059204 48.0 163.024902 24.0 163.038696 635.0 178.025208 27.0 180.041199 133.0 193.049606 530.0 195.066193 103.0 226.064407 23.0 252.077698 32.0 253.086807 133.0 254.093796 51.0 269.117096 69.0 269.17749 22.0 313.108185 620.0 339.106812 44.0 357.0289 29.0 357.096497 999.0 357.213989 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350295 PEPMASS=515.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Neochlorogenic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350295 SCANS=28756 67.018402 14.0 71.013397 12.0 85.029297 30.0 87.008499 21.0 93.0345 99.0 111.045303 28.0 127.040398 14.0 133.0298 18.0 135.045197 999.0 155.035095 22.0 161.024597 45.0 173.045395 68.0 179.035004 592.0 191.056198 391.0 191.074097 14.0 323.077698 22.0 341.087311 181.0 353.0867 73.0 515.140381 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350296 PEPMASS=751.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 542.4707 Da; putative annotation: N/A; putative formula: C37H58N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350296 SCANS=28757 59.012798 999.0 64.492897 30.0 68.994698 61.0 71.012802 336.0 72.953102 29.0 73.028503 148.0 75.007896 30.0 85.028503 122.0 89.023399 364.0 100.932899 31.0 101.0233 250.0 103.039101 217.0 112.984398 104.0 113.023499 88.0 116.927803 148.0 119.033897 193.0 129.017807 32.0 145.050201 33.0 156.239594 34.0 161.044296 45.0 163.060394 181.0 179.055801 40.0 218.355392 148.0 222.246307 33.0 253.253693 41.0 267.231415 62.0 308.135895 31.0 538.850098 34.0 559.470825 81.0 705.529175 104.0 706.526611 46.0 707.516479 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350297 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 188.0686 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350297 SCANS=28758 57.033401 47.0 59.012798 667.0 69.033699 86.0 71.012802 235.0 72.992104 143.0 73.028503 139.0 75.007797 117.0 83.012802 104.0 83.049202 79.0 84.490303 41.0 85.028198 221.0 87.007797 342.0 87.044098 48.0 89.023598 97.0 97.028297 86.0 99.007698 85.0 99.044098 87.0 101.023598 219.0 103.003403 36.0 107.050003 46.0 108.870102 35.0 109.028397 73.0 111.044098 70.0 113.023399 92.0 115.039101 59.0 120.712997 40.0 123.044403 36.0 125.023399 57.0 127.0392 72.0 129.018295 69.0 131.509201 37.0 145.049301 52.0 159.029099 52.0 162.839005 108.0 176.070206 48.0 189.039795 76.0 206.742203 48.0 219.579697 156.0 219.605392 117.0 247.110504 47.0 263.101501 38.0 278.373993 41.0 289.122314 49.0 303.163208 48.0 307.127808 81.0 333.117706 74.0 351.128204 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350298 PEPMASS=551.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 389.9713 Da; putative annotation: N/A; putative formula: C6H10N6O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350298 SCANS=28759 59.0126 49.0 71.012604 329.0 72.991699 31.0 73.028198 103.0 83.012604 38.0 85.028198 134.0 87.0075 20.0 89.023201 159.0 95.012398 17.0 99.0075 78.0 101.023201 326.0 113.023201 124.0 115.038696 17.0 116.927696 43.0 119.033699 27.0 125.0233 21.0 131.033707 23.0 143.0345 22.0 149.044693 26.0 159.029602 37.0 160.0159 16.0 161.0242 39.0 161.044693 146.0 165.054703 21.0 175.0392 37.0 193.050003 21.0 205.0354 19.0 233.065399 15.0 255.030807 18.0 283.024994 25.0 284.032196 80.0 285.040192 175.0 286.043915 23.0 332.971405 29.0 337.092194 15.0 343.969604 23.0 345.950897 22.0 346.953613 22.0 356.94519 28.0 357.949707 21.0 359.968994 56.0 360.968414 85.0 373.223602 192.0 375.959991 24.0 414.981415 18.0 447.092987 31.0 502.995087 16.0 505.265991 999.0 520.007812 120.0 521.00769 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350299 PEPMASS=181.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.0611 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350299 SCANS=28760 52.388199 29.0 55.3312 31.0 56.0061 30.0 56.5756 27.0 59.012501 420.0 62.156502 29.0 63.203999 27.0 66.688797 30.0 67.017502 27.0 69.534798 197.0 71.012497 371.0 73.028099 55.0 83.012604 31.0 85.027901 64.0 89.023003 115.0 92.992302 171.0 93.033096 65.0 93.5625 35.0 96.774597 36.0 96.780403 52.0 97.028397 32.0 101.023102 278.0 109.064201 52.0 119.034203 29.0 121.028297 35.0 121.064796 39.0 123.006897 74.0 136.982605 173.0 137.059402 63.0 137.096298 35.0 151.002502 131.0 162.279602 33.0 163.059601 56.0 163.111099 82.0 163.459106 34.0 166.026001 178.0 181.050995 49.0 181.070496 171.0 181.122101 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350300 PEPMASS=529.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 348.1414 Da; putative annotation: Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside; putative formula: C15H24O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run947:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350300 SCANS=28761 57.033901 33.0 58.005299 29.0 58.8923 19.0 59.013199 384.0 61.987701 128.0 69.033997 20.0 71.013397 724.0 72.9925 71.0 73.028999 164.0 83.013496 112.0 85.029198 229.0 86.000298 44.0 87.008499 150.0 89.0242 96.0 95.013603 46.0 97.029099 19.0 99.008598 66.0 101.0243 313.0 103.0401 45.0 113.024399 148.0 119.035103 32.0 123.044296 23.0 125.024399 165.0 126.028198 39.0 127.0401 26.0 129.055801 78.0 131.033707 19.0 133.0298 19.0 143.034698 31.0 147.066193 164.0 161.024094 48.0 161.045197 50.0 163.060898 102.0 173.081406 101.0 184.378693 21.0 201.076508 89.0 205.031799 24.0 228.183197 20.0 259.041412 20.0 263.112396 100.0 346.5914 22.0 409.171387 999.0 437.165588 158.0 438.113892 26.0 455.175812 32.0 461.427307 26.0 466.104187 130.0 469.193909 23.0 529.031982 30.0 529.134888 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350301 PEPMASS=327.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of vanillic acid sulfateacid lactone (delta mass: 80.9617 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201907_SW_3861_neg:scan:5364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350301 SCANS=28762 79.9571 13.0 96.960098 27.0 120.9599 12.0 203.003693 20.0 204.006805 94.0 229.986099 53.0 246.993393 76.0 247.996704 999.0 284.104095 11.0 327.953003 22.0 328.092499 20.0 328.111298 85.0 328.130005 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350302 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350302 SCANS=28763 57.0336 157.0 59.012798 263.0 71.012703 103.0 72.991997 319.0 73.028397 348.0 75.007896 145.0 85.028603 160.0 87.007698 678.0 95.049301 139.0 97.028397 185.0 99.044197 125.0 101.023399 126.0 109.028603 111.0 111.044296 144.0 111.080597 106.0 115.039101 106.0 121.065399 139.0 123.044296 196.0 123.080704 120.0 125.023499 130.0 125.059998 119.0 137.059799 176.0 147.0811 126.0 149.060104 129.0 153.054794 194.0 161.060303 117.0 163.076004 195.0 165.055099 127.0 165.091507 106.0 175.076401 162.0 175.112595 105.0 177.091797 118.0 179.070999 139.0 181.0867 110.0 191.070999 130.0 191.1073 140.0 203.107101 144.0 205.0867 140.0 219.101898 161.0 219.760895 267.0 221.080902 125.0 235.0979 121.0 237.112396 115.0 247.097595 104.0 261.112915 163.0 323.1138 117.0 323.150513 122.0 367.145111 169.0 399.120209 233.0 399.174988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350303 PEPMASS=457.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 112.0403 Da; putative annotation: N/A; putative formula: C3H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P45:scan:13891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350303 SCANS=28764 114.367599 138.0 141.209793 41.0 179.076004 269.0 192.237793 41.0 196.992599 608.0 235.046997 204.0 266.148102 347.0 276.092712 356.0 276.095398 274.0 277.054596 258.0 277.075806 128.0 277.075806 318.0 277.081085 299.0 277.086395 285.0 277.091705 339.0 277.091705 356.0 277.091705 464.0 277.091705 999.0 277.094299 252.0 277.094299 282.0 277.094299 356.0 277.094299 456.0 277.096985 334.0 277.096985 709.0 277.099609 546.0 277.102203 282.0 278.058014 220.0 278.095093 307.0 278.129486 168.0 322.730804 233.0 324.803711 46.0 327.133301 179.0 337.065399 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350304 PEPMASS=686.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 345.4903 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350304 SCANS=28765 59.014599 30.0 71.014603 44.0 73.026604 74.0 74.037697 15.0 75.036201 15.0 81.0327 15.0 83.014397 44.0 85.0187 15.0 87.009003 15.0 89.022301 149.0 90.024902 30.0 97.028603 59.0 98.027901 44.0 99.032303 30.0 100.050201 30.0 101.019699 287.0 102.023697 139.0 103.026901 59.0 104.026398 30.0 107.029198 15.0 113.027 30.0 115.042503 44.0 116.031998 15.0 119.030403 59.0 120.041397 15.0 125.024002 30.0 143.034607 304.0 144.033096 120.0 145.038406 44.0 149.0448 30.0 161.045303 999.0 162.047394 643.0 163.045395 272.0 164.048294 88.0 179.052094 516.0 180.059601 236.0 180.510605 30.0 181.062393 278.0 182.064102 152.0 263.071289 102.0 264.082001 136.0 265.085602 59.0 266.088806 44.0 281.087708 30.0 283.091705 44.0 341.100891 59.0 342.10611 44.0 343.123199 74.0 344.118408 74.0 686.220581 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350305 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 174.141 Da; putative annotation: N/A; putative formula: C13H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_33b_NEG:scan:3737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350305 SCANS=28766 59.012901 34.0 69.033699 48.0 71.012703 42.0 78.9179 78.0 80.9161 85.0 81.0336 38.0 83.0494 73.0 93.033501 62.0 93.069702 43.0 96.959099 58.0 107.0495 36.0 109.064903 40.0 119.086304 35.0 121.101601 73.0 133.028397 117.0 135.117294 60.0 147.080795 28.0 147.117203 155.0 149.059998 30.0 168.989197 75.0 173.132797 88.0 175.1474 126.0 177.128098 40.0 201.164597 96.0 207.139496 51.0 225.174606 35.0 229.160095 49.0 229.195602 126.0 239.180496 159.0 241.160294 33.0 253.160294 54.0 255.1754 306.0 257.191101 239.0 264.990692 33.0 265.160889 37.0 273.185913 101.0 280.983887 60.0 283.170685 372.0 283.205505 39.0 284.997314 33.0 286.944702 72.0 301.181396 999.0 301.215302 53.0 309.117188 28.0 309.153687 41.0 327.159912 54.0 344.979309 68.0 345.130188 32.0 345.170685 416.0 345.209412 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350306 PEPMASS=360.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Glu (delta mass: 99.0702 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06282018-2:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350306 SCANS=28767 55.9394 82.0 59.018299 82.0 66.349403 82.0 80.994003 82.0 84.044601 82.0 86.058701 82.0 94.066902 164.0 96.011497 671.0 97.000298 82.0 97.451302 82.0 98.027702 82.0 98.227699 82.0 98.563698 82.0 99.012703 82.0 101.665497 82.0 102.0588 164.0 112.196297 82.0 113.071198 82.0 114.7285 82.0 115.0886 328.0 115.437202 82.0 116.066002 82.0 116.317101 82.0 116.969704 82.0 117.752701 82.0 117.944199 82.0 120.278397 82.0 120.454903 82.0 124.033798 82.0 125.072098 82.0 126.043404 82.0 128.038696 999.0 129.026093 82.0 129.233093 82.0 129.623398 82.0 130.064102 82.0 130.862305 82.0 131.471802 82.0 133.098694 82.0 133.803207 82.0 135.301498 82.0 145.336807 82.0 146.052505 426.0 182.050507 246.0 212.110703 328.0 213.092499 246.0 226.039505 164.0 324.117889 164.0 342.131714 835.0 360.139709 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350307 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 246.1261 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_104:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350307 SCANS=28768 55.0182 121.0 57.033401 592.0 59.012699 999.0 71.0131 124.0 71.049301 186.0 72.991798 176.0 73.028 393.0 85.028198 238.0 87.006798 311.0 87.0439 257.0 89.5942 123.0 95.0495 136.0 96.959999 156.0 97.027702 154.0 97.064903 183.0 99.044098 149.0 109.064301 203.0 111.0439 158.0 113.059601 140.0 115.039101 156.0 121.0634 180.0 123.044403 119.0 123.080498 164.0 125.059402 248.0 137.059692 148.0 137.095505 172.0 139.074097 112.0 153.090607 118.0 167.072296 110.0 189.0914 112.0 203.145004 175.0 215.145294 185.0 229.159698 191.0 233.153595 164.0 247.1633 131.0 247.212906 141.0 273.18811 212.0 275.164795 122.0 291.193512 162.0 317.179504 229.0 335.187592 234.0 379.17569 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350308 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 90.0473 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350308 SCANS=28769 59.871201 22.0 60.477798 21.0 67.601799 21.0 68.684402 20.0 83.447502 23.0 89.342102 27.0 93.033302 328.0 93.510902 25.0 106.041298 516.0 107.048897 85.0 108.0205 150.0 119.049004 48.0 121.0289 32.0 130.041595 41.0 131.049301 170.0 132.057007 530.0 133.064606 334.0 134.036301 53.0 135.044205 60.0 143.048904 29.0 145.064697 235.0 147.044403 40.0 177.055298 44.0 189.055496 78.0 197.096695 55.0 221.096603 57.0 221.153503 39.0 237.092194 337.0 238.997803 34.0 239.107895 999.0 239.164001 125.0 265.146393 50.0 283.002686 40.0 283.066589 47.0 283.097595 669.0 283.155396 205.0 283.189789 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350309 PEPMASS=306.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 81.0333 Da; putative annotation: N/A; putative formula: C3H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D003d-14:scan:3556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350309 SCANS=28770 56.288799 67.0 65.0131 213.0 66.008499 486.0 66.016502 74.0 67.827797 81.0 82.0401 104.0 89.013199 83.0 92.0242 84.0 106.039803 999.0 107.034897 223.0 107.0429 83.0 121.050697 156.0 131.035202 124.0 141.783493 78.0 157.051804 144.0 172.061005 100.0 198.078995 142.0 210.079193 94.0 211.0737 105.0 213.089401 199.0 223.075302 132.0 225.091599 89.0 237.0923 133.0 240.1017 99.0 264.102112 178.0 279.11441 166.0 306.123108 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350310 PEPMASS=653.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 474.2096 Da; putative annotation: N/A; putative formula: C22H34O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:11381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350310 SCANS=28771 50.880299 51.0 54.323898 54.0 55.077801 56.0 56.280499 51.0 57.031898 59.0 59.013 331.0 59.243801 50.0 62.5798 51.0 71.013298 196.0 71.246101 57.0 72.322502 58.0 74.5271 68.0 74.8908 58.0 78.639099 56.0 79.720001 51.0 85.029099 103.0 87.008301 138.0 89.024002 330.0 89.135498 57.0 90.331596 61.0 90.562798 61.0 98.755501 64.0 101.024399 254.0 112.985703 139.0 113.0243 130.0 114.756798 68.0 117.654503 57.0 123.264999 66.0 125.024498 143.0 129.5289 64.0 134.114395 69.0 161.045395 66.0 169.014801 114.0 180.666702 69.0 204.436295 62.0 209.118301 999.0 210.121704 104.0 278.387787 62.0 300.998688 72.0 315.041199 66.0 366.939606 79.0 376.849487 67.0 397.133789 322.0 415.146698 85.0 435.646301 78.0 496.762787 72.0 525.640381 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350311 PEPMASS=211.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 46.0412 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_6_D:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350311 SCANS=28772 65.9972 16.0 93.033203 83.0 94.0364 13.0 95.012497 19.0 109.028 14.0 121.028297 999.0 122.031601 187.0 137.0233 387.0 138.026596 82.0 165.018402 187.0 166.021698 48.0 167.070496 70.0 168.073502 19.0 175.042404 128.0 176.044601 36.0 211.133804 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350312 PEPMASS=622.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 199.0569 Da; putative annotation: N/A; putative formula: C11H9N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350312 SCANS=28773 57.975101 210.0 59.013199 40.0 59.970901 162.0 61.987801 48.0 71.013298 66.0 81.034103 42.0 83.049896 412.0 84.053101 65.0 85.029198 42.0 93.034599 109.0 94.037804 21.0 101.024498 87.0 102.028099 16.0 109.029602 544.0 110.033096 138.0 111.045197 579.0 112.048599 135.0 113.024498 62.0 114.028099 19.0 121.029701 64.0 122.033203 15.0 123.045303 717.0 124.048599 210.0 127.040199 29.0 137.024506 315.0 138.028 115.0 143.0345 23.0 155.035095 621.0 156.038498 164.0 161.045502 159.0 162.049103 37.0 173.045105 22.0 285.098114 33.0 286.101196 24.0 299.077911 41.0 300.079803 42.0 317.086914 37.0 318.091888 44.0 405.117615 58.0 406.12381 124.0 423.129303 146.0 424.075195 17.0 424.133209 330.0 449.108093 25.0 450.11319 56.0 456.122101 35.0 561.159973 71.0 562.164917 999.0 622.195618 17.0 622.410278 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350313 PEPMASS=441.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 221.0902 Da; putative annotation: N/A; putative formula: C8H15NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350313 SCANS=28774 58.0294 77.0 58.836201 77.0 59.0131 692.0 59.3927 77.0 89.023102 270.0 100.042603 180.0 101.020599 270.0 101.191498 77.0 118.663597 77.0 119.032799 999.0 119.849899 77.0 136.019104 77.0 140.0345 77.0 142.050705 180.0 147.026398 77.0 157.074402 77.0 160.056198 180.0 176.008408 90.0 187.987305 77.0 201.025406 180.0 202.070908 77.0 208.108597 77.0 217.004593 360.0 218.095001 77.0 219.450302 77.0 220.104507 90.0 261.106689 77.0 280.983002 90.0 292.983795 90.0 318.101807 77.0 330.985504 77.0 338.100494 77.0 339.044403 77.0 358.977814 77.0 378.982391 90.0 381.355408 90.0 441.193207 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350314 PEPMASS=238.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-1,3-benzoxathiol-2-one (delta mass: 71.9762 Da; putative annotation: N/A; putative formula: C2HOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_100:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350314 SCANS=28775 78.997597 71.0 80.993103 77.0 154.971603 351.0 166.970901 173.0 182.968307 999.0 194.968796 132.0 210.967697 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350315 PEPMASS=253.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:5334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350315 SCANS=28776 54.265999 46.0 59.013199 120.0 71.013397 350.0 71.514603 46.0 72.992599 481.0 73.028999 64.0 79.926598 52.0 80.027 56.0 80.032204 51.0 83.013199 69.0 85.029198 62.0 87.008102 73.0 89.024002 256.0 94.438004 50.0 97.029503 102.0 99.008698 70.0 101.024399 637.0 103.0037 114.0 109.522003 48.0 113.0243 170.0 119.034698 76.0 125.024399 151.0 130.139694 53.0 133.014496 529.0 135.974792 53.0 143.035004 247.0 149.045303 91.0 156.002701 56.0 156.744202 67.0 156.8535 63.0 160.090698 83.0 163.024902 999.0 193.035004 91.0 193.447403 65.0 236.814804 56.0 244.727402 56.0 253.056305 942.0 253.131897 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350316 PEPMASS=451.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 186.0997 Da; putative annotation: N/A; putative formula: C10H19O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350316 SCANS=28777 85.034897 20.0 93.033501 15.0 99.056801 11.0 117.033203 95.0 118.679497 20.0 119.049599 458.0 119.071602 18.0 120.053902 11.0 135.046295 20.0 141.098404 12.0 142.091995 16.0 145.029007 999.0 145.067307 14.0 146.033005 20.0 162.055695 21.0 185.093796 195.0 202.084793 15.0 287.143097 33.0 289.135986 18.0 290.187195 33.0 305.14679 83.0 305.15979 28.0 306.183594 88.0 332.151489 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350317 PEPMASS=671.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 328.0955 Da; putative annotation: N/A; putative formula: C19H20OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350317 SCANS=28778 53.181702 63.0 55.297699 76.0 59.012501 999.0 67.017601 94.0 68.996803 320.0 69.033302 135.0 69.559402 348.0 71.012398 742.0 73.028 239.0 83.705299 81.0 89.023003 447.0 95.048897 504.0 96.780602 149.0 99.007599 322.0 101.023003 364.0 111.007301 402.0 114.554604 79.0 119.049103 76.0 121.028099 258.0 123.0438 137.0 125.022797 94.0 131.033905 104.0 132.151001 73.0 139.002701 148.0 139.038696 150.0 145.079407 80.0 149.023193 336.0 149.044296 618.0 220.009598 69.0 275.092285 624.0 307.08139 485.0 311.097687 139.0 318.678314 81.0 327.084198 95.0 377.124603 543.0 521.384705 80.0 535.170776 107.0 671.216125 858.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350318 PEPMASS=610.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALICIN (delta mass: 325.0872 Da; putative annotation: N/A; putative formula: C18H16NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run989:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350318 SCANS=28779 81.034599 11.0 83.050201 78.0 84.053596 21.0 93.034599 82.0 94.038002 23.0 95.050301 187.0 96.053703 44.0 101.024498 14.0 109.029602 65.0 110.032898 24.0 111.045303 343.0 112.048599 102.0 113.024498 32.0 113.060898 15.0 114.027802 10.0 121.029602 193.0 122.032997 75.0 123.045303 886.0 124.048599 291.0 127.040199 14.0 137.024506 36.0 139.040207 37.0 140.043594 13.0 155.035095 81.0 156.038406 31.0 157.050705 999.0 158.054001 326.0 161.0457 29.0 173.500504 16.0 202.078796 111.0 202.101105 10.0 267.087494 28.0 268.091003 25.0 285.098114 132.0 286.10141 111.0 311.077698 11.0 312.080688 12.0 423.129791 44.0 424.133209 110.0 425.135498 12.0 426.138794 20.0 564.176697 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350319 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 188.0686 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350319 SCANS=28780 55.077099 48.0 57.033501 86.0 59.012901 691.0 60.932301 46.0 69.033501 65.0 71.012802 434.0 72.992104 354.0 73.028503 391.0 75.007599 200.0 81.033501 99.0 83.012802 184.0 85.028503 465.0 87.007797 390.0 89.023201 208.0 95.012703 82.0 97.028397 157.0 99.007698 163.0 99.0439 126.0 101.023499 379.0 103.002197 75.0 103.039299 75.0 109.028297 63.0 111.007202 55.0 112.015701 56.0 113.023499 999.0 115.038696 108.0 119.937599 49.0 124.039299 72.0 125.023499 155.0 125.872498 120.0 127.039101 96.0 129.018402 65.0 129.054901 60.0 131.033401 64.0 141.055496 49.0 143.033997 85.0 161.044998 131.0 163.060394 135.0 177.075699 188.0 193.071304 95.0 205.069107 60.0 221.072205 214.0 281.087311 209.0 287.744812 60.0 303.167511 47.0 321.110107 67.0 339.130493 658.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350320 PEPMASS=267.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 117.9824 Da; putative annotation: N/A; putative formula: C3H3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350320 SCANS=28781 55.5098 71.0 57.2257 71.0 59.012798 999.0 71.012901 242.0 73.028603 510.0 75.819099 70.0 82.449997 71.0 83.012703 74.0 87.007599 806.0 89.023399 332.0 101.023399 396.0 113.023399 254.0 116.927696 145.0 121.065002 306.0 128.034607 77.0 130.086502 105.0 131.0336 89.0 146.0439 75.0 149.059998 137.0 151.076202 93.0 151.123093 76.0 171.229599 73.0 178.399994 74.0 179.070801 555.0 193.071793 88.0 221.0634 127.0 223.081497 105.0 231.049606 343.0 237.087997 163.0 249.090393 79.0 267.070312 137.0 267.098785 418.0 267.1362 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350321 PEPMASS=218.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Asn (delta mass: 30.0123 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350321 SCANS=28782 58.029099 136.0 58.029301 220.0 58.029499 244.0 58.029701 167.0 58.0299 86.0 70.028999 121.0 70.029297 229.0 70.029503 329.0 70.0298 289.0 70.030098 175.0 70.030403 70.0 71.024597 73.0 71.024902 98.0 71.025101 78.0 73.039597 141.0 73.039902 439.0 73.040199 761.0 73.040497 999.0 73.040802 785.0 73.0411 461.0 73.041397 156.0 74.023903 72.0 74.0242 136.0 74.024498 194.0 74.024803 169.0 74.025101 103.0 87.055702 105.0 87.056099 177.0 87.056503 209.0 87.0569 149.0 87.057297 80.0 96.008202 184.0 96.008698 323.0 96.009102 432.0 96.009598 349.0 96.010002 208.0 96.010399 76.0 103.051102 75.0 103.051598 66.0 113.035301 79.0 113.035896 86.0 114.018303 79.0 114.018898 151.0 114.019501 217.0 114.020103 189.0 114.020599 115.0 118.980797 82.0 188.066498 81.0 188.067703 105.0 188.069 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350322 PEPMASS=725.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 576.3293 Da; putative annotation: N/A; putative formula: C30H36N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350322 SCANS=28783 55.017399 82.0 57.0331 57.0 58.004501 53.0 59.012501 524.0 71.012398 799.0 72.991798 260.0 73.028198 287.0 83.012497 118.0 85.028198 351.0 87.007301 71.0 89.023003 650.0 91.797096 108.0 91.803001 97.0 93.032799 54.0 96.958603 64.0 99.0075 102.0 101.023003 999.0 109.027901 182.0 113.023102 424.0 119.033699 296.0 123.043701 67.0 131.0336 60.0 133.028198 61.0 135.0439 975.0 143.033295 66.0 145.028595 83.0 160.015106 109.0 161.0233 536.0 161.044205 217.0 175.039001 172.0 177.018906 68.0 179.034103 348.0 193.049301 133.0 197.044296 229.0 267.066315 65.0 387.272095 57.0 405.279388 156.0 407.256409 120.0 419.258301 68.0 437.307098 373.0 439.284302 162.0 440.300598 55.0 455.314697 192.0 469.295502 398.0 473.326202 100.0 485.2883 94.0 487.303986 255.0 517.316895 507.0 670.045288 67.0 679.367981 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350323 PEPMASS=409.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 248.1257 Da; putative annotation: N/A; putative formula: C11H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run835:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350323 SCANS=28784 52.936501 11.0 54.461601 12.0 59.013199 45.0 70.095901 12.0 71.013298 176.0 73.029198 57.0 80.789497 14.0 81.226898 15.0 83.013298 21.0 83.935501 13.0 85.028999 79.0 87.008499 17.0 89.0242 57.0 96.959801 19.0 99.008797 35.0 101.024498 297.0 101.7771 16.0 113.024803 66.0 125.024399 15.0 126.298203 15.0 136.152893 17.0 143.035202 17.0 149.045303 31.0 159.030502 36.0 161.045593 141.0 173.892899 14.0 210.515793 15.0 230.974197 15.0 233.066406 22.0 277.128998 760.0 409.171814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350324 PEPMASS=1000.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 821.5571 Da; putative annotation: N/A; putative formula: C46H80NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:13419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350324 SCANS=28785 71.012299 108.0 73.028 27.0 78.957703 20.0 85.027802 16.0 87.007103 29.0 89.022697 123.0 95.011803 10.0 97.028099 14.0 101.022697 108.0 111.006203 10.0 113.022598 104.0 119.033203 27.0 125.022598 22.0 126.999298 27.0 141.015106 999.0 143.033096 52.0 147.783401 10.0 152.993805 19.0 153.015503 35.0 155.031204 12.0 161.043701 46.0 165.015701 26.0 179.036301 13.0 179.053696 62.0 195.026199 29.0 221.065002 71.0 225.036697 19.0 243.046906 508.0 255.231995 24.0 280.262604 27.0 285.057892 22.0 303.231415 21.0 363.088806 16.0 534.484924 21.0 696.54187 19.0 700.499084 13.0 858.589783 83.0 859.583374 21.0 880.571594 155.0 881.573975 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350325 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3E)-3-(4-Hydroxy-3,5-dimethoxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350325 SCANS=28786 52.7658 17.0 68.588898 18.0 89.220299 17.0 108.3591 17.0 156.185593 17.0 168.735199 22.0 213.047699 17.0 221.841705 32.0 248.731201 21.0 263.058502 90.0 278.082611 181.0 291.053802 292.0 303.158691 48.0 306.077209 999.0 320.094696 42.0 321.1008 729.0 336.123505 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350326 PEPMASS=863.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 198.03 Da; putative annotation: N/A; putative formula: C6H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350326 SCANS=28787 64.022102 75.0 67.349701 87.0 67.379402 69.0 71.013397 152.0 75.634399 84.0 78.9589 111.0 83.712303 71.0 85.029503 128.0 89.436501 75.0 95.013901 132.0 98.139397 84.0 101.023804 111.0 113.024498 999.0 119.035103 99.0 161.045395 379.0 179.055206 208.0 196.938904 139.0 234.571106 100.0 341.110291 184.0 503.161987 136.0 560.921387 95.0 665.212585 198.0 768.33667 93.0 827.272217 317.0 863.265015 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350327 PEPMASS=430.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 251.1601 Da; putative annotation: N/A; putative formula: C9H17N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350327 SCANS=28788 57.033901 11.0 59.0131 999.0 60.016499 100.0 71.013298 100.0 72.016701 18.0 73.028999 23.0 85.029198 33.0 86.032799 10.0 89.024101 36.0 90.027603 11.0 95.013603 12.0 101.024597 41.0 102.027702 15.0 113.024399 28.0 119.034897 11.0 159.030197 11.0 161.0457 68.0 162.049393 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350328 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 122.0361 Da; putative annotation: N/A; putative formula: CH7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350328 SCANS=28789 55.018902 90.0 57.034599 92.0 59.014801 334.0 68.999496 42.0 69.037598 67.0 73.029999 52.0 83.014397 74.0 83.051399 37.0 85.029099 159.0 87.0075 94.0 95.024399 79.0 96.025803 40.0 99.045303 211.0 101.031403 163.0 103.037498 82.0 109.065002 42.0 111.007797 234.0 111.0439 64.0 113.022903 108.0 121.065697 22.0 123.047997 123.0 125.0243 260.0 139.039001 95.0 141.021103 120.0 143.036804 73.0 149.057404 74.0 157.051804 76.0 163.007202 52.0 165.049896 78.0 167.038895 431.0 171.067993 212.0 175.035904 161.0 179.033096 122.0 181.051895 54.0 181.066101 82.0 185.046204 330.0 193.049393 548.0 199.057602 86.0 211.026001 44.0 211.062195 294.0 253.065994 32.0 271.038086 33.0 271.084198 999.0 271.096985 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350329 PEPMASS=179.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 70.9917 Da; putative annotation: N/A; putative formula: C2H2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_D:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350329 SCANS=28790 59.012402 12.0 108.044098 181.0 109.039497 21.0 110.0233 34.0 120.043999 11.0 137.0345 466.0 138.018799 87.0 138.054901 999.0 162.9879 18.0 163.013794 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350330 PEPMASS=309.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 148.9095 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:4935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350330 SCANS=28791 55.018299 31.0 56.021702 18.0 57.034 22.0 58.037399 14.0 59.013302 409.0 60.016701 126.0 71.013496 999.0 71.024803 12.0 72.016899 582.0 72.992798 17.0 73.029198 343.0 74.032501 215.0 75.008499 19.0 83.013603 72.0 84.016998 61.0 85.029297 315.0 86.0327 311.0 87.008598 32.0 88.012001 17.0 89.0243 50.0 90.027702 27.0 95.013702 44.0 96.017097 63.0 97.029503 11.0 98.032799 26.0 99.008698 125.0 100.0121 120.0 101.0243 544.0 102.027702 523.0 113.0243 372.0 114.027603 580.0 116.906998 11.0 118.903999 800.0 119.907402 108.0 125.0242 12.0 126.027603 30.0 130.022705 17.0 143.034805 10.0 144.0383 37.0 159.0298 40.0 160.033096 113.0 161.045395 92.0 162.048798 266.0 190.044006 25.0 266.148285 11.0 301.536102 11.0 310.139008 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350331 PEPMASS=1548.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 759.9033 Da; putative annotation: N/A; putative formula: C18H18O25P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:E83-1-1-DI:scan:4086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350331 SCANS=28792 211.996902 23.0 218.8405 19.0 253.217804 56.0 255.232697 58.0 271.486389 18.0 273.133911 18.0 281.248993 633.0 282.251495 117.0 283.263702 489.0 288.29361 27.0 288.435608 18.0 300.206604 18.0 317.543091 20.0 350.726898 19.0 391.225189 57.0 417.242096 184.0 419.257812 611.0 435.251801 35.0 435.461487 19.0 437.266602 212.0 534.096924 21.0 536.403625 20.0 605.857483 22.0 644.900085 20.0 673.482178 73.0 687.54657 59.0 688.549316 34.0 700.132874 50.0 700.530823 53.0 701.511597 999.0 728.560974 58.0 742.539978 26.0 744.553528 61.0 787.524414 37.0 788.548584 95.0 1051.148071 22.0 1198.275391 24.0 1243.104492 20.0 1355.904419 134.0 1390.271362 21.0 1396.035278 23.0 1481.792969 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350332 PEPMASS=603.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 410.2171 Da; putative annotation: N/A; putative formula: C20H34N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350332 SCANS=28793 55.018101 32.0 57.033699 77.0 59.013 162.0 61.028702 39.0 67.017998 13.0 68.9972 12.0 71.0131 211.0 72.992401 206.0 73.028702 18.0 75.008102 418.0 79.956802 46.0 83.013199 20.0 85.028999 326.0 86.032303 12.0 87.0084 55.0 89.023903 12.0 92.083298 24.0 95.013496 43.0 96.959702 12.0 99.008301 69.0 101.0242 142.0 103.003601 15.0 105.055702 35.0 108.0215 20.0 113.024399 133.0 115.003502 26.0 117.019203 20.0 123.045097 62.0 129.019608 13.0 132.045502 54.0 138.032196 18.0 150.032394 11.0 151.0401 62.0 153.055603 13.0 162.056 22.0 163.0401 16.0 165.055801 15.0 175.024994 25.0 203.002106 54.0 212.002197 66.0 230.996796 28.0 233.013107 16.0 242.997406 17.0 427.218597 163.0 428.220612 35.0 469.232513 22.0 585.239075 14.0 603.250916 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350333 PEPMASS=397.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 178.2635 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC78:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350333 SCANS=28794 62.532398 79.0 91.905197 384.0 104.099602 95.0 112.983704 170.0 119.917297 82.0 123.067902 94.0 205.539703 111.0 218.930893 101.0 224.808105 88.0 251.456802 95.0 263.095093 104.0 276.091187 92.0 338.960602 90.0 355.156708 108.0 361.215393 999.0 362.220001 133.0 397.191711 716.0 397.253601 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350334 PEPMASS=196.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 36.9954 Da; putative annotation: N/A; putative formula: C2H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:13230_NEG:scan:4062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350334 SCANS=28795 127.030098 80.0 141.045807 178.0 142.029694 168.0 153.033203 999.0 154.041397 13.0 169.040802 334.0 181.002701 30.0 181.028198 95.0 196.025208 12.0 196.051498 164.0 196.087097 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350335 PEPMASS=274.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 84.07 Da; putative annotation: N/A; putative formula: C4H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350335 SCANS=28796 84.045998 10.0 128.0513 46.0 144.046204 70.0 146.061905 999.0 162.056793 33.0 172.041107 100.0 274.121002 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350336 PEPMASS=545.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 244.1317 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350336 SCANS=28797 57.033901 20.0 59.0131 817.0 61.9879 94.0 69.034103 15.0 71.013496 68.0 73.029099 396.0 83.013496 57.0 83.050102 15.0 85.0289 64.0 87.008301 24.0 87.044403 50.0 97.029503 40.0 97.065697 16.0 99.008301 16.0 99.0448 17.0 101.0243 32.0 109.0662 27.0 111.009499 25.0 113.024597 21.0 115.039902 24.0 123.009499 215.0 123.045601 28.0 124.017197 719.0 125.024101 69.0 125.097298 60.0 135.046005 31.0 138.033096 134.0 139.039902 999.0 139.113098 23.0 141.093506 18.0 150.033493 24.0 151.040894 25.0 161.046402 27.0 165.056503 98.0 169.087708 25.0 181.051407 17.0 181.123093 18.0 183.102005 26.0 185.082703 18.0 187.097794 717.0 189.114105 38.0 199.133606 38.0 201.112793 58.0 209.078705 42.0 243.123093 35.0 261.135895 45.0 283.082794 107.0 357.11911 16.0 527.211975 27.0 545.229797 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350337 PEPMASS=708.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(P-16:0_16:1) - (2-aminoethoxy)[3-[hexadec-1-en-1-yloxy]-2-[hexadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 36.1116 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:A2-2-3:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350337 SCANS=28798 97.957001 47.0 100.618301 58.0 102.8237 49.0 114.345703 48.0 126.063004 45.0 133.864502 49.0 140.1548 55.0 145.209793 58.0 179.337204 54.0 211.601395 60.0 227.201996 63.0 227.322495 56.0 252.406403 50.0 253.217499 999.0 254.220993 89.0 255.232498 72.0 261.459686 52.0 281.247894 373.0 282.252014 111.0 284.657501 50.0 287.285797 75.0 287.746399 51.0 298.648895 53.0 303.449005 99.0 369.656586 57.0 369.870392 54.0 382.248291 54.0 385.715698 52.0 395.243103 69.0 396.246796 171.0 436.284393 75.0 464.311493 56.0 477.127197 54.0 593.024597 59.0 662.582581 53.0 672.497681 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350338 PEPMASS=525.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 346.1621 Da; putative annotation: N/A; putative formula: C21H22N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:10220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350338 SCANS=28799 50.488098 54.0 50.611401 56.0 52.654999 57.0 59.013302 526.0 61.976501 62.0 62.130001 57.0 62.990898 51.0 63.124599 49.0 63.278 51.0 63.9445 63.0 64.082397 64.0 66.545998 70.0 71.013298 344.0 71.1054 61.0 73.137497 61.0 73.9375 61.0 78.2285 66.0 79.177399 71.0 80.559502 61.0 85.246002 66.0 88.941803 67.0 89.024101 999.0 89.662003 60.0 93.424202 63.0 93.754303 64.0 101.0243 401.0 112.985802 107.0 113.024597 100.0 119.034897 89.0 123.008499 78.0 125.0243 191.0 131.034805 458.0 149.045395 541.0 169.014099 161.0 175.935196 70.0 179.056702 65.0 191.056 289.0 198.3181 69.0 201.083298 88.0 327.526215 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350339 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350339 SCANS=28800 59.012501 511.0 71.012398 595.0 72.991699 96.0 73.028 65.0 73.039497 47.0 74.0233 317.0 83.012497 70.0 83.048599 59.0 85.028099 291.0 87.007401 65.0 89.023003 826.0 93.033096 95.0 95.012703 71.0 99.007202 60.0 101.023003 379.0 109.028397 41.0 111.0438 77.0 113.023102 999.0 113.059303 60.0 118.0494 41.0 119.0336 260.0 125.059502 60.0 129.102097 508.0 131.033707 57.0 135.0439 60.0 137.023102 369.0 143.033798 58.0 143.117798 54.0 151.037903 75.0 152.010605 40.0 153.054901 53.0 153.091507 43.0 161.023895 114.0 161.044495 64.0 162.026596 61.0 163.039703 47.0 169.097702 60.0 179.034698 122.0 186.123703 80.0 187.108398 83.0 197.044907 104.0 200.140198 63.0 209.044693 246.0 223.097 77.0 256.203888 45.0 269.102905 70.0 313.224487 63.0 357.212708 172.0 387.226288 71.0 431.151489 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350340 PEPMASS=850.639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 671.5825 Da; putative annotation: N/A; putative formula: C39H73N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350340 SCANS=28801 59.012402 92.0 71.012497 75.0 73.297401 20.0 81.540802 12.0 89.0233 202.0 101.023102 141.0 113.023201 64.0 113.297997 13.0 119.033897 129.0 136.663101 14.0 136.784103 12.0 142.803207 14.0 143.034195 51.0 161.044693 76.0 170.788406 14.0 179.055298 110.0 198.962204 13.0 255.232803 66.0 299.256805 16.0 327.230804 115.0 331.263092 179.0 642.580505 66.0 724.063599 22.0 790.536804 211.0 804.635681 999.0 850.460815 26.0 850.598083 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350341 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 92.0624 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02469:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350341 SCANS=28802 57.034199 64.0 59.013302 999.0 71.013603 36.0 71.049896 35.0 73.029198 55.0 83.050102 29.0 85.029404 39.0 85.066101 25.0 93.0345 41.0 95.050301 65.0 96.960197 33.0 97.065903 57.0 109.065697 50.0 111.081596 29.0 119.086601 33.0 121.065697 30.0 123.044601 25.0 123.081802 26.0 135.082108 28.0 137.006805 63.0 137.024399 27.0 137.060806 83.0 137.097107 287.0 139.076294 37.0 143.595001 27.0 147.081696 44.0 153.055893 42.0 153.092102 60.0 157.087097 38.0 163.076401 52.0 163.106003 25.0 163.112503 146.0 165.055405 48.0 165.091995 48.0 181.014206 119.0 181.050797 69.0 181.077194 141.0 181.087097 291.0 181.123398 134.0 204.986496 27.0 207.066605 33.0 208.976395 49.0 211.365494 54.0 225.005493 188.0 225.041306 60.0 225.055603 54.0 225.077103 269.0 225.091797 70.0 225.113098 590.0 225.126007 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350342 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 69.9688 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:5984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350342 SCANS=28803 56.0994 28.0 56.5238 26.0 64.796402 27.0 67.939697 25.0 67.941498 26.0 73.554497 31.0 75.318802 25.0 81.291901 26.0 86.658401 32.0 87.375397 28.0 91.141602 28.0 92.2686 26.0 111.506798 27.0 115.217201 30.0 115.302803 25.0 122.883797 32.0 138.291901 33.0 143.574005 30.0 147.044998 52.0 175.039993 66.0 191.035095 120.0 193.929703 28.0 207.029907 54.0 217.013901 41.0 219.029999 78.0 235.024597 138.0 245.009201 40.0 263.019409 999.0 263.032898 54.0 264.022308 140.0 270.712311 30.0 307.008698 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350343 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 108.9576 Da; putative annotation: N/A; putative formula: CH4NO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF47_NEG:scan:4537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350343 SCANS=28804 58.253502 150.0 65.002197 140.0 69.763901 148.0 70.110802 166.0 81.613899 163.0 94.939796 152.0 108.048103 189.0 111.881401 164.0 124.546898 146.0 130.354294 141.0 144.573502 155.0 165.402496 167.0 174.991302 999.0 217.001007 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350344 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 58.0416 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301351_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_1_Neg:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350344 SCANS=28805 57.0336 129.0 59.012901 216.0 69.033501 57.0 73.028603 70.0 79.956596 66.0 81.0336 71.0 83.049301 100.0 85.028603 74.0 87.007797 73.0 93.0336 512.0 93.070198 81.0 95.012802 75.0 95.049301 162.0 97.028397 78.0 107.049301 113.0 109.028603 120.0 109.065102 197.0 111.044502 85.0 119.0858 85.0 121.065201 189.0 123.044403 129.0 123.080704 76.0 125.059601 90.0 135.080902 109.0 137.023804 397.0 137.042892 64.0 137.060196 421.0 137.071106 57.0 137.096497 657.0 139.039597 57.0 139.075699 347.0 149.059998 130.0 151.075607 62.0 153.054993 75.0 153.0914 130.0 163.002808 64.0 163.014999 60.0 163.076004 320.0 163.111603 101.0 165.054703 102.0 181.014496 242.0 181.0495 171.0 181.086105 887.0 181.123093 133.0 207.065598 158.0 218.600098 122.0 225.003799 133.0 225.0392 131.0 225.076904 999.0 225.113205 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350345 PEPMASS=411.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Vanillic acid 1-O-glucopyranoside (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:4505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350345 SCANS=28806 108.021698 544.0 122.037498 48.0 123.045197 251.0 152.011505 650.0 167.034897 999.0 249.038895 15.0 329.087708 125.0 351.069611 16.0 411.089691 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350346 PEPMASS=268.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 7.8983 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Pre:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350346 SCANS=28807 54.6269 47.0 59.380501 49.0 62.400299 43.0 66.756104 49.0 77.105202 49.0 79.076103 50.0 85.219902 45.0 89.745003 46.0 93.665001 54.0 109.571602 53.0 137.860504 48.0 163.931198 53.0 177.359695 47.0 180.959106 327.0 183.716599 62.0 215.121597 51.0 224.949097 999.0 224.958893 93.0 225.952301 146.0 246.389404 51.0 261.038605 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350347 PEPMASS=285.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,5-Dihydroxybenzoic acid (delta mass: 132.0056 Da; putative annotation: N/A; putative formula: C4H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:7711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350347 SCANS=28808 50.4436 17.0 51.1679 18.0 51.931 19.0 53.344601 18.0 53.881599 17.0 62.7971 20.0 63.8214 21.0 64.246399 18.0 70.181999 17.0 80.057899 18.0 81.034203 53.0 83.287498 19.0 91.286903 19.0 91.913902 44.0 93.034203 26.0 95.479698 20.0 97.029404 24.0 98.602203 19.0 99.760101 19.0 109.029404 796.0 110.0327 31.0 111.008698 46.0 111.144897 18.0 137.024307 549.0 138.027496 46.0 139.003693 54.0 139.039902 999.0 140.043304 92.0 140.319595 19.0 146.368607 22.0 149.995804 31.0 153.019302 97.0 154.0271 87.0 154.847 20.0 154.875198 20.0 155.034698 36.0 165.019196 213.0 166.0233 23.0 166.998199 45.0 169.050507 87.0 174.019501 21.0 182.0224 56.0 183.029694 76.0 197.045395 198.0 217.667801 20.0 223.226395 21.0 228.155304 21.0 241.035095 31.0 241.108002 262.0 270.214203 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350348 PEPMASS=835.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 656.3083 Da; putative annotation: N/A; putative formula: C35H36N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350348 SCANS=28809 59.014099 999.0 71.014297 125.0 73.0298 117.0 74.601601 36.0 85.029999 44.0 89.024696 57.0 101.024902 195.0 113.025101 104.0 119.035896 65.0 145.8853 44.0 161.046402 137.0 164.464996 40.0 234.720306 40.0 236.368698 41.0 313.165802 57.0 331.17691 372.0 373.18811 72.0 427.407288 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350349 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 206.2037 Da; putative annotation: N/A; putative formula: C15H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:496_1mgmL_neg:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350349 SCANS=28810 56.717999 39.0 56.874199 39.0 59.012798 344.0 71.012901 124.0 71.049004 52.0 71.313202 37.0 71.4645 39.0 96.396103 42.0 113.022797 47.0 118.326202 50.0 159.920105 45.0 174.6875 46.0 213.150803 46.0 220.212402 215.0 223.205704 77.0 271.024597 684.0 283.227203 292.0 285.037109 48.0 286.048798 198.0 293.214813 94.0 293.250397 179.0 295.22879 279.0 309.247314 48.0 311.258392 125.0 319.227692 369.0 325.071289 267.0 337.238098 810.0 340.095306 908.0 354.981689 72.0 355.117798 571.0 355.156494 32.0 355.247101 999.0 355.286194 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350350 PEPMASS=381.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350350 SCANS=28811 59.012299 381.0 66.999603 67.0 71.012299 218.0 75.007301 208.0 79.784103 64.0 85.027802 586.0 85.595802 62.0 95.0121 143.0 99.007103 217.0 105.6222 77.0 113.022697 506.0 129.018097 85.0 139.038605 226.0 156.800797 76.0 161.023102 999.0 177.018494 101.0 205.050201 366.0 300.131195 80.0 375.385498 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350351 PEPMASS=277.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 17.9564 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350351 SCANS=28812 74.024902 11.0 82.030403 22.0 127.051498 14.0 128.035904 999.0 148.043503 353.0 148.054901 19.0 149.071899 11.0 167.0811 99.0 173.427002 10.0 197.074707 16.0 197.128799 12.0 211.071396 11.0 215.085602 38.0 241.064102 101.0 241.119293 58.0 251.715195 12.0 259.075806 200.0 277.087585 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350352 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isomaltose (delta mass: 194.0575 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350352 SCANS=28813 59.012501 185.0 61.987 258.0 71.012398 215.0 72.991699 36.0 73.027901 59.0 83.012398 44.0 85.028099 109.0 87.007202 50.0 89.023003 192.0 99.007202 45.0 101.023102 211.0 109.028198 169.0 113.023003 123.0 119.0336 103.0 121.028198 294.0 125.0233 26.0 135.030106 23.0 135.0439 91.0 137.022903 39.0 138.031494 26.0 139.038895 24.0 143.033905 42.0 153.054504 436.0 161.023193 52.0 161.044296 86.0 164.083298 153.0 165.090805 124.0 179.033401 65.0 182.021393 59.0 187.039307 22.0 193.049805 114.0 197.044601 999.0 207.101501 23.0 211.060303 29.0 219.065994 82.0 224.032196 33.0 239.055206 162.0 243.065598 307.0 255.065598 146.0 261.077301 26.0 269.084412 33.0 279.088806 27.0 297.075897 40.0 299.076813 37.0 313.07019 24.0 327.146515 27.0 329.102814 32.0 341.065704 23.0 359.078308 52.0 373.091705 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350353 PEPMASS=357.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Dihydroxy-3,5,6-trimethylbenzoic acid (delta mass: 162.1422 Da; putative annotation: N/A; putative formula: C12H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350353 SCANS=28814 71.014198 17.0 101.024803 12.0 151.077194 999.0 177.056503 145.0 179.1082 16.0 195.067093 95.0 245.155701 24.0 311.203888 21.0 313.218811 38.0 339.197296 51.0 357.071991 17.0 357.120514 702.0 357.204498 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350354 PEPMASS=759.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 1-phosphate (delta mass: 501.3304 Da; putative annotation: N/A; putative formula: C26H47NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:4869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350354 SCANS=28815 78.959 418.0 84.374802 51.0 96.969597 31.0 240.027603 22.0 258.038391 125.0 264.029388 11.0 452.169403 20.0 571.226624 41.0 580.290283 67.0 589.23761 49.0 598.296326 12.0 631.247925 34.0 741.358398 12.0 759.36853 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350355 PEPMASS=445.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenyl glucuronide (delta mass: 176.0257 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350355 SCANS=28816 59.013599 24.0 71.013702 13.0 72.993103 17.0 75.008598 22.0 85.029404 51.0 95.013802 17.0 99.008698 21.0 103.003601 23.0 113.024399 247.0 117.019203 10.0 175.024704 87.0 182.016098 21.0 182.027893 999.0 269.060211 103.0 340.049103 10.0 358.060303 239.0 445.091705 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350356 PEPMASS=239.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 61.0841 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350356 SCANS=28817 65.9981 16.0 77.039398 97.0 93.0345 31.0 103.055199 12.0 121.029404 81.0 122.037201 40.0 123.044998 10.0 134.024704 999.0 134.053497 10.0 135.032501 48.0 135.044907 25.0 136.040207 62.0 138.019501 37.0 145.029404 15.0 146.024597 12.0 146.037201 24.0 147.045105 24.0 148.040298 44.0 149.0242 41.0 150.056 15.0 151.027405 20.0 151.076294 22.0 160.040298 16.0 162.019608 124.0 163.027496 49.0 163.039597 21.0 164.0354 23.0 164.047699 31.0 176.035202 99.0 177.043106 35.0 178.050903 62.0 179.022293 26.0 192.066498 20.0 193.025299 110.0 194.0457 60.0 207.041107 12.0 209.020294 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350357 PEPMASS=431.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 252.1727 Da; putative annotation: N/A; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D1:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350357 SCANS=28818 51.0527 114.0 55.678398 118.0 59.013302 764.0 60.678398 108.0 71.013397 694.0 73.028999 256.0 76.917099 124.0 83.013702 180.0 85.029099 416.0 87.044998 156.0 89.024101 477.0 89.308403 124.0 94.827599 151.0 97.066299 127.0 97.643097 119.0 101.024399 999.0 113.024498 417.0 118.861801 131.0 125.097099 241.0 161.0457 167.0 161.355392 132.0 162.651306 144.0 187.097702 375.0 206.693298 142.0 427.104095 149.0 431.229614 695.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350358 PEPMASS=368.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 175.896 Da; putative annotation: N/A; putative formula: H6O-1P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:15 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350358 SCANS=28819 57.033798 29.0 59.013 187.0 61.0098 158.0 69.033798 33.0 71.013496 796.0 72.992897 123.0 73.028999 130.0 83.013397 48.0 84.013702 34.0 85.010101 327.0 85.029404 338.0 87.008102 31.0 89.024002 77.0 95.014099 77.0 97.029198 86.0 99.009102 29.0 99.025803 41.0 101.0242 212.0 109.029404 28.0 113.024399 507.0 114.027 33.0 115.003502 181.0 115.021004 273.0 125.024101 35.0 127.020699 45.0 129.019394 40.0 129.036194 44.0 131.034897 71.0 145.031693 38.0 157.031998 67.0 158.035294 28.0 163.061707 34.0 171.048004 81.0 175.024597 71.0 181.071793 31.0 187.041595 72.0 188.045502 42.0 188.062607 75.0 189.057404 643.0 193.0345 55.0 206.071503 111.0 207.068298 999.0 235.047607 29.0 248.083496 33.0 249.077805 310.0 279.091187 244.0 285.005615 44.0 309.099792 155.0 368.114014 87.0 369.121185 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350359 PEPMASS=255.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 88.0887 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample9_L1_Media_SNNEG:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350359 SCANS=28820 50.359299 57.0 57.033501 76.0 57.444401 60.0 59.012798 95.0 59.8759 49.0 64.4217 64.0 64.426102 58.0 74.901901 56.0 79.641197 61.0 80.255203 52.0 83.049103 64.0 122.989899 75.0 165.1297 85.0 166.979599 105.0 167.034805 79.0 167.050201 61.0 167.106796 114.0 167.143204 157.0 179.107697 73.0 183.101807 77.0 193.014297 63.0 193.122299 246.0 193.489502 56.0 211.039001 106.0 211.074707 83.0 211.133804 784.0 220.994202 129.0 237.004105 159.0 237.111603 116.0 255.0681 182.0 255.124405 999.0 255.156998 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350360 PEPMASS=463.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 120.0299 Da; putative annotation: N/A; putative formula: C2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_RA3_01_2965:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350360 SCANS=28821 126.636398 70.0 129.053894 82.0 215.097198 26.0 220.538498 41.0 269.118011 44.0 294.0867 27.0 325.151093 94.0 357.170807 68.0 417.196991 999.0 417.29071 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350361 PEPMASS=501.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLNEURAMINATE (delta mass: 193.0323 Da; putative annotation: N/A; putative formula: C8H9N3O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350361 SCANS=28822 57.034199 99.0 59.828999 66.0 62.753502 64.0 78.091499 71.0 83.807404 79.0 87.008797 789.0 88.012001 171.0 92.062798 133.0 119.034599 94.0 129.019501 999.0 130.022202 379.0 158.087799 77.0 170.0457 154.0 171.048706 90.0 180.053894 77.0 191.020401 329.0 308.100098 106.0 309.100189 110.0 339.797302 92.0 421.066803 164.0 470.373291 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350362 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350362 SCANS=28823 50.669399 48.0 51.206501 48.0 55.585201 42.0 59.012798 999.0 61.001499 53.0 62.471001 44.0 62.5327 45.0 63.663502 45.0 67.259499 56.0 71.012802 638.0 73.028702 44.0 79.114098 45.0 85.028603 161.0 87.008003 317.0 87.140701 48.0 89.023399 439.0 93.0336 94.0 95.013199 50.0 101.023499 268.0 104.717499 55.0 110.613998 45.0 113.023499 387.0 119.034401 200.0 124.021797 287.0 126.9552 48.0 128.082397 55.0 137.023895 355.0 206.178497 43.0 216.007294 44.0 216.921402 81.0 238.113403 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350363 PEPMASS=391.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304667 14,15-Dehydro-16-epi-vincamine (delta mass: 40.1174 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project07_P1_A_e9f2ed7d-d4ce-46a9-ada8-327c51d1b0ac_L_004_NEG_26Oct17_Lola-WCSH5805:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350363 SCANS=28824 294.249512 89.0 297.144012 224.0 309.259308 66.0 331.258514 999.0 333.294495 157.0 351.176208 105.0 364.101715 108.0 370.965088 175.0 373.313202 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350364 PEPMASS=325.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 23.0448 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085506:UDN_BG_A_C_Mayo048_pool_L_101_NEG_18Mar17_Lola-WCSH7906:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350364 SCANS=28825 83.286499 28.0 99.186501 35.0 111.1614 31.0 139.329102 95.0 141.013702 42.0 165.0784 37.0 167.027206 27.0 169.417892 45.0 171.070602 45.0 179.190308 18.0 181.197998 20.0 185.030502 38.0 191.239105 31.0 199.062805 43.0 203.145203 41.0 207.102707 37.0 211.110306 45.0 227.159103 150.0 243.171097 103.0 246.967697 103.0 253.183304 82.0 263.158112 125.0 265.208099 327.0 267.442108 95.0 277.996185 49.0 281.215515 999.0 284.127106 69.0 289.100494 156.0 295.191986 20.0 297.273407 71.0 299.021698 11.0 307.263 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350365 PEPMASS=589.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.3498 Da; putative annotation: N/A; putative formula: C28H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098403_n:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350365 SCANS=28826 56.260399 24.0 57.033001 39.0 59.012402 153.0 64.062202 26.0 64.409203 27.0 69.417099 30.0 71.012398 71.0 72.9916 403.0 73.604301 27.0 74.870399 25.0 75.007301 254.0 85.027901 296.0 87.007401 37.0 89.022903 59.0 95.0121 121.0 95.786903 28.0 99.007103 92.0 105.017899 999.0 112.9841 57.0 113.022903 515.0 115.038696 32.0 117.0177 68.0 129.017593 59.0 149.059601 369.0 161.008194 120.0 175.023499 115.0 277.218689 38.0 398.319885 54.0 412.011414 30.0 413.341187 57.0 518.416382 35.0 589.363525 201.0 589.44812 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350366 PEPMASS=485.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 306.2709 Da; putative annotation: N/A; putative formula: C24H34O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:13200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350366 SCANS=28827 55.042099 53.0 59.0121 51.0 59.013199 593.0 66.161201 72.0 71.013199 279.0 73.028999 178.0 75.008102 65.0 75.069 63.0 75.6595 54.0 83.049599 76.0 85.028999 205.0 87.008301 95.0 89.024002 131.0 91.9132 142.0 95.013397 102.0 101.0242 179.0 113.0243 691.0 120.063904 70.0 125.024498 122.0 125.926399 67.0 133.505005 70.0 143.035202 63.0 156.702805 67.0 161.045502 70.0 169.013901 162.0 176.317001 68.0 176.6138 76.0 191.774994 67.0 201.285202 63.0 219.697098 64.0 221.650803 87.0 237.186493 95.0 261.905212 69.0 277.21701 999.0 278.220795 162.0 291.232513 102.0 319.22821 182.0 349.236786 77.0 419.977814 75.0 485.292511 118.0 485.323914 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350367 PEPMASS=194.877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 17.8365 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-00h-2_IR002__101:scan:5393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350367 SCANS=28828 57.032902 71.0 59.012199 564.0 61.986599 332.0 71.012199 180.0 72.991699 50.0 75.007103 999.0 75.011101 49.0 85.027702 78.0 87.007202 59.0 89.022697 53.0 92.050003 44.0 99.007004 67.0 102.921501 44.0 111.006798 67.0 111.066101 31.0 112.436501 29.0 117.375099 29.0 118.916603 74.0 129.018097 604.0 142.594406 37.0 150.886505 624.0 159.0289 190.0 165.756195 33.0 171.419296 29.0 187.347305 33.0 194.876907 198.0 195.050003 677.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350368 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 52.0311 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C1:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350368 SCANS=28829 59.013599 999.0 68.9981 39.0 69.034401 94.0 71.013702 113.0 72.598396 23.0 78.959 88.0 89.024101 20.0 90.933296 52.0 91.0401 39.0 97.029404 519.0 97.065903 22.0 123.045303 52.0 125.060303 95.0 125.097298 52.0 137.061096 23.0 141.056198 39.0 142.855804 22.0 143.071396 26.0 151.040298 25.0 151.860992 20.0 159.491806 22.0 169.050797 86.0 187.097198 83.0 204.9216 27.0 243.087097 638.0 253.024002 20.0 261.007812 30.0 261.097992 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350369 PEPMASS=377.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 200.0685 Da; putative annotation: N/A; putative formula: C9H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350369 SCANS=28830 57.033199 31.0 59.0126 292.0 59.1236 22.0 67.017601 24.0 71.012604 98.0 72.991898 33.0 73.028099 31.0 75.0075 185.0 80.963799 20.0 83.012703 42.0 85.028198 109.0 87.0075 59.0 95.048798 30.0 97.027901 29.0 99.0075 47.0 109.0644 37.0 111.007202 24.0 111.080002 69.0 127.002296 51.0 129.0177 78.0 132.791901 20.0 153.053894 28.0 155.070297 118.0 159.027802 20.0 195.049805 53.0 197.043793 43.0 199.060501 70.0 200.323395 20.0 215.055099 31.0 237.439804 24.0 245.948593 23.0 333.118011 88.0 352.509613 22.0 359.098999 36.0 377.010895 31.0 377.058411 43.0 377.108185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350370 PEPMASS=295.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 122.1095 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20_DHA_ester_V70_F2:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350370 SCANS=28831 57.034401 66.0 58.005901 80.0 59.013699 237.0 69.0345 46.0 71.013702 45.0 73.029404 189.0 81.034401 180.0 83.050102 164.0 84.0215 540.0 85.029404 123.0 93.070801 53.0 95.050102 99.0 97.029602 33.0 97.066002 33.0 99.045097 77.0 106.042297 49.0 107.050201 69.0 109.029503 35.0 109.065804 89.0 110.0373 75.0 111.045097 84.0 119.050201 33.0 119.086502 37.0 121.065903 34.0 121.102097 88.0 125.060799 35.0 133.065704 51.0 133.102203 51.0 135.081406 63.0 147.081406 45.0 147.118103 49.0 151.076508 33.0 153.092194 72.0 159.081497 57.0 161.097198 619.0 171.118195 37.0 179.107498 35.0 179.144104 49.0 187.112701 45.0 189.128601 204.0 193.123398 140.0 197.133896 34.0 207.139099 232.0 215.144196 999.0 233.118301 158.0 241.122894 35.0 251.128998 500.0 259.134094 244.0 277.144501 60.0 295.155487 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350371 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350371 SCANS=28832 57.033501 286.0 59.012798 388.0 68.997101 59.0 69.033699 195.0 71.012901 334.0 72.992104 125.0 73.028503 159.0 75.007797 999.0 78.815903 52.0 78.958099 177.0 79.956398 101.0 80.964203 216.0 81.033203 79.0 83.012802 104.0 85.028503 417.0 87.007797 418.0 97.028603 121.0 99.007797 232.0 101.023598 86.0 109.028702 84.0 109.064697 81.0 111.008202 280.0 113.023102 155.0 125.058998 62.0 127.075401 138.0 129.018494 795.0 138.055405 63.0 140.148499 57.0 149.313202 46.0 161.095505 72.0 173.096893 86.0 175.792801 57.0 181.086197 59.0 182.043594 50.0 217.122894 86.0 220.507797 264.0 221.955597 51.0 243.100098 59.0 261.081787 89.0 261.115387 113.0 273.088806 68.0 294.292297 49.0 305.070496 190.0 305.111511 477.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350372 PEPMASS=341.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 190.0264 Da; putative annotation: N/A; putative formula: C10H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350372 SCANS=28833 53.332001 61.0 53.396599 89.0 57.032799 108.0 59.012199 362.0 60.162399 68.0 62.556099 86.0 71.012398 154.0 73.027603 133.0 83.048599 381.0 85.027802 141.0 87.0439 95.0 89.023102 103.0 96.958397 181.0 97.028099 87.0 97.064301 188.0 99.043503 289.0 109.028 999.0 109.064301 93.0 111.043404 108.0 113.323898 84.0 125.059097 129.0 125.095497 119.0 127.039101 191.0 135.043594 484.0 139.074799 94.0 142.591904 94.0 145.028198 588.0 151.039703 123.0 153.789505 94.0 161.022797 258.0 161.059494 583.0 172.732605 99.0 179.033997 600.0 187.039398 210.0 197.044907 153.0 205.049805 128.0 231.123703 110.0 253.051605 129.0 255.066803 325.0 273.136292 120.0 281.04541 574.0 297.076691 508.0 297.171112 256.0 323.185486 98.0 341.066101 543.0 341.103912 430.0 341.161285 348.0 341.197601 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350373 PEPMASS=563.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 384.1777 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350373 SCANS=28834 55.017601 27.0 57.0331 33.0 58.004601 27.0 59.012501 729.0 61.9869 25.0 69.033302 16.0 71.012398 694.0 72.991699 46.0 73.028099 143.0 81.032997 15.0 83.012497 78.0 85.022903 16.0 85.028099 361.0 87.007301 66.0 89.023003 783.0 91.796799 15.0 91.802399 13.0 93.033203 21.0 95.012398 111.0 97.028297 53.0 99.007301 61.0 101.016197 15.0 101.023003 497.0 101.0299 15.0 109.028297 17.0 111.007301 18.0 113.023003 999.0 114.026604 19.0 115.038696 14.0 119.033699 273.0 121.028297 13.0 125.023201 48.0 131.033493 36.0 135.043793 27.0 137.023102 59.0 143.0336 54.0 149.044601 19.0 161.023193 13.0 161.044403 76.0 161.057602 14.0 179.055206 54.0 185.059494 18.0 207.1017 36.0 221.065903 192.0 225.1129 23.0 284.032898 22.0 285.040009 942.0 286.043488 68.0 369.154907 25.0 531.209229 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350374 PEPMASS=545.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 204.0785 Da; putative annotation: 2-(3-Methylbenzyl)butanedioic acid; putative formula: C12H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098448_n:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350374 SCANS=28835 59.009701 27.0 59.012402 460.0 71.012398 368.0 72.9916 28.0 73.028 44.0 85.028099 61.0 87.006897 25.0 89.023003 609.0 97.999496 999.0 99.0075 109.0 101.023003 213.0 111.007401 28.0 113.022697 103.0 115.002502 26.0 119.033699 93.0 125.023399 227.0 131.034103 62.0 131.070602 36.0 143.033798 29.0 149.044601 53.0 161.045807 29.0 168.042496 46.0 183.065399 48.0 191.055801 44.0 203.070404 83.0 229.0867 28.0 231.102707 34.0 233.065994 216.0 244.110901 41.0 247.097504 99.0 259.097107 27.0 262.121307 300.0 267.124695 87.0 275.093811 60.0 277.145905 34.0 288.101105 53.0 291.125214 67.0 293.088013 273.0 303.124695 29.0 306.112793 30.0 307.117004 32.0 315.069702 36.0 321.135193 77.0 339.142792 29.0 347.1138 95.0 365.126404 42.0 429.175995 51.0 501.19809 40.0 527.177612 338.0 545.188416 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350375 PEPMASS=217.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methoxy-1,4-benzenediol (delta mass: 78.9499 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_86_Top10_posneg:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350375 SCANS=28836 79.956299 125.0 79.956703 294.0 79.957001 479.0 79.957397 557.0 79.957703 392.0 79.958 209.0 80.9645 108.0 80.964897 174.0 80.965202 191.0 80.965599 129.0 80.965897 64.0 95.012299 64.0 95.012703 201.0 95.0131 480.0 95.013603 787.0 95.014 913.0 95.014503 644.0 95.0149 345.0 95.015297 93.0 95.951401 74.0 95.951897 126.0 95.952301 159.0 95.952797 120.0 95.953201 68.0 96.959 125.0 96.959396 259.0 96.9599 404.0 96.960297 411.0 96.9608 266.0 96.961197 127.0 109.028603 81.0 109.029198 129.0 109.029701 133.0 109.030296 85.0 123.007004 194.0 123.007599 500.0 123.008301 832.0 123.008904 999.0 123.009598 728.0 123.010201 406.0 123.010902 123.0 137.023605 88.0 137.024307 126.0 137.025101 109.0 137.025803 65.0 188.985397 88.0 188.986603 108.0 188.987793 80.0 202.965897 80.0 202.9673 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350376 PEPMASS=362.918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 83.9281 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ162_neg_1:scan:4727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350376 SCANS=28837 53.426701 29.0 63.922401 29.0 74.499199 34.0 78.917801 70.0 80.915802 279.0 83.536003 28.0 96.959198 57.0 178.997604 61.0 179.198395 32.0 202.817093 36.0 214.917206 86.0 222.024399 99.0 228.990402 42.0 230.911804 52.0 238.994202 36.0 239.020004 84.0 250.893402 238.0 256.891296 84.0 256.98349 61.0 258.907104 999.0 278.986115 75.0 282.920013 79.0 286.9021 62.0 294.980896 62.0 302.984589 235.0 314.989685 39.0 318.928986 233.0 319.227112 41.0 322.992889 265.0 342.986511 160.0 362.995911 97.0 363.216187 56.0 363.259796 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350377 PEPMASS=859.655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 680.5992 Da; putative annotation: N/A; putative formula: C41H81N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:29363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350377 SCANS=28838 50.517101 42.0 53.5028 46.0 59.014 999.0 59.0158 62.0 71.014 252.0 71.392998 40.0 73.029701 101.0 73.544998 44.0 77.5355 41.0 85.029701 76.0 86.061401 123.0 87.009201 82.0 89.024803 187.0 99.009102 277.0 100.016899 721.0 101.024597 398.0 113.024498 75.0 116.495697 46.0 119.035599 120.0 125.024803 79.0 127.077103 47.0 129.492798 47.0 139.077301 46.0 141.017593 94.0 151.076706 259.0 161.046097 116.0 169.087799 151.0 175.858597 45.0 178.048996 165.0 224.851593 53.0 236.063797 49.0 241.218094 866.0 241.233002 77.0 242.221802 355.0 249.223007 116.0 253.218399 54.0 255.2332 78.0 262.272003 43.0 268.321899 46.0 279.233612 65.0 281.249512 306.0 334.313995 49.0 489.3461 87.0 490.351501 97.0 612.538025 767.0 618.392273 52.0 635.404175 52.0 636.406189 214.0 792.60022 161.0 844.713013 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350378 PEPMASS=608.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 429.3088 Da; putative annotation: N/A; putative formula: C23H43NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350378 SCANS=28839 50.907101 81.0 50.999599 82.0 58.616699 89.0 59.012901 378.0 59.150398 103.0 71.013199 394.0 84.050499 91.0 85.028999 239.0 89.023399 104.0 91.8909 122.0 101.024101 604.0 103.003098 142.0 113.0243 225.0 130.816299 104.0 161.045303 131.0 287.861115 100.0 403.303497 188.0 527.082825 130.0 565.359619 999.0 598.98291 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350379 PEPMASS=207.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:205060 (delta mass: 55.9894 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097018_n:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350379 SCANS=28840 54.829102 35.0 55.886101 31.0 57.974098 125.0 59.382801 30.0 61.368198 34.0 66.091904 36.0 72.495201 31.0 78.957603 185.0 88.143204 40.0 93.032799 44.0 106.754303 40.0 109.028397 53.0 113.006302 46.0 115.771202 51.0 118.991501 59.0 120.043999 71.0 123.043701 49.0 135.044006 125.0 136.015503 366.0 139.0392 51.0 149.023605 64.0 151.039398 112.0 153.053101 42.0 161.023499 50.0 162.981796 119.0 163.002899 56.0 163.038696 491.0 164.010696 163.0 164.034607 108.0 179.033997 126.0 179.070999 45.0 189.018097 203.0 192.005707 78.0 192.041504 104.0 193.785004 39.0 206.854095 48.0 206.989197 80.0 207.029099 999.0 207.064407 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350380 PEPMASS=601.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 408.1299 Da; putative annotation: N/A; putative formula: C15H25N2O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350380 SCANS=28841 56.877201 17.0 58.158298 26.0 59.014099 191.0 69.035103 19.0 71.014297 112.0 72.993599 64.0 73.0298 212.0 82.072502 18.0 83.014297 45.0 85.0299 127.0 87.009201 70.0 95.014397 25.0 96.9524 40.0 96.960503 999.0 96.968803 33.0 97.030197 28.0 98.956497 28.0 98.964897 19.0 101.024803 202.0 103.004601 25.0 113.025002 274.0 123.044701 19.0 125.024902 26.0 126.905701 65.0 127.040901 19.0 131.035706 134.0 142.822495 20.0 146.085693 19.0 146.869598 19.0 155.036102 28.0 157.016006 27.0 173.046997 62.0 175.025299 120.0 191.929993 18.0 193.013702 20.0 217.036194 29.0 287.089508 34.0 397.099487 20.0 421.656494 19.0 439.108307 21.0 539.156189 23.0 583.163208 40.0 601.183411 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350381 PEPMASS=734.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 393.1265 Da; putative annotation: N/A; putative formula: C28H15N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350381 SCANS=28842 53.825699 12.0 55.889099 12.0 59.0135 32.0 70.490303 14.0 71.013702 45.0 73.029297 51.0 74.490196 15.0 83.013702 47.0 89.0243 999.0 92.065201 26.0 97.029503 43.0 101.0243 174.0 113.024498 44.0 115.039902 18.0 117.019402 47.0 119.035004 82.0 140.035294 33.0 142.050995 295.0 143.034897 73.0 161.045502 617.0 161.059097 26.0 179.056 476.0 179.071793 27.0 202.071594 78.0 219.049698 16.0 221.066406 142.0 263.077911 66.0 279.071899 101.0 281.088104 29.0 292.105011 66.0 341.109009 62.0 363.093597 42.0 381.102692 52.0 413.131897 27.0 441.124207 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350382 PEPMASS=174.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 23.4599 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:9544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350382 SCANS=28843 59.014301 61.0 60.993999 15.0 68.995903 29.0 79.957802 82.0 91.020897 15.0 92.049896 14.0 93.033302 64.0 99.009697 24.0 106.043404 33.0 107.050201 429.0 108.020798 49.0 108.0522 74.0 109.029404 999.0 110.032501 70.0 111.031303 19.0 116.051598 21.0 120.044701 46.0 123.047203 21.0 124.016701 33.0 125.028198 18.0 128.998001 111.0 134.062805 42.0 135.048004 26.0 136.0513 17.0 137.042496 28.0 137.069107 28.0 138.054901 19.0 144.044998 49.0 145.046997 14.0 146.9879 25.0 147.0336 35.0 151.038803 140.0 152.0345 32.0 157.123505 38.0 158.851395 17.0 159.044205 26.0 159.1026 39.0 160.039093 23.0 160.8423 231.0 161.040497 20.0 161.065308 15.0 162.056702 59.0 162.837601 209.0 164.0336 44.0 164.836197 27.0 165.043594 54.0 166.053802 42.0 166.991104 38.0 167.020996 54.0 171.103394 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350383 PEPMASS=470.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 309.1509 Da; putative annotation: N/A; putative formula: C17H20N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:10625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350383 SCANS=28844 71.012398 239.0 72.991798 21.0 73.028099 84.0 83.012398 38.0 85.028099 107.0 87.007202 13.0 89.023003 87.0 92.174797 13.0 95.012497 14.0 99.007599 34.0 101.016296 11.0 101.023003 240.0 102.026497 16.0 112.984398 105.0 113.023102 146.0 114.026802 12.0 119.033897 42.0 125.023102 12.0 129.974503 999.0 143.033798 21.0 159.029205 21.0 161.044495 122.0 162.048004 11.0 179.054993 47.0 180.971603 10.0 197.962402 209.0 198.935806 16.0 208.936096 15.0 248.960602 25.0 261.134186 84.0 262.139313 13.0 265.950897 131.0 333.938812 15.0 423.187286 622.0 424.190887 155.0 425.19281 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350384 PEPMASS=347.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350384 SCANS=28845 51.148602 77.0 52.4855 76.0 52.545101 66.0 53.893398 71.0 54.3069 76.0 57.033298 70.0 57.153198 69.0 58.806999 76.0 59.0126 424.0 67.017502 148.0 69.033203 163.0 70.336998 79.0 71.012497 185.0 71.029503 146.0 72.991699 171.0 80.963799 155.0 81.033401 116.0 81.747398 75.0 83.012604 82.0 83.048798 93.0 85.028099 140.0 87.007301 204.0 95.049301 143.0 97.028198 105.0 97.0644 112.0 109.027702 75.0 109.064499 999.0 111.007103 154.0 111.043602 115.0 123.043701 121.0 136.199905 71.0 137.058594 83.0 139.0383 104.0 146.022903 92.0 153.054504 643.0 155.070099 132.0 179.327698 81.0 185.080902 136.0 189.727097 75.0 197.044403 738.0 215.054199 193.0 259.061615 77.0 303.143494 92.0 347.096405 408.0 347.134399 241.0 347.171295 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350385 PEPMASS=326.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 177.0735 Da; putative annotation: N/A; putative formula: C7H16NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350385 SCANS=28846 59.0009 397.0 59.026001 132.0 60.016499 234.0 71.0177 200.0 75.007202 75.0 89.023903 569.0 90.023804 163.0 101.010399 476.0 101.024696 303.0 113.021103 92.0 113.032402 46.0 119.0355 94.0 120.040398 142.0 129.017502 147.0 131.030701 197.0 147.010605 157.0 147.078995 157.0 149.029404 999.0 159.029602 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350386 PEPMASS=519.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 358.0318 Da; putative annotation: N/A; putative formula: C11H11N4O8P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350386 SCANS=28847 55.017502 26.0 59.0098 19.0 59.012501 253.0 71.008499 20.0 71.012497 405.0 72.991699 36.0 73.028099 112.0 75.007401 22.0 83.012398 89.0 85.028099 180.0 87.007401 32.0 89.023003 205.0 91.797401 44.0 95.012604 22.0 97.028 19.0 99.007301 75.0 101.023102 486.0 109.028198 36.0 113.023102 245.0 119.033501 50.0 121.028 17.0 123.043701 27.0 125.022903 29.0 133.028503 36.0 135.043793 71.0 143.033997 29.0 145.028198 26.0 151.002594 47.0 159.029297 23.0 161.0233 110.0 161.044403 134.0 165.000198 18.0 167.0168 27.0 175.0392 25.0 177.0186 23.0 179.0345 47.0 193.049896 35.0 199.039795 18.0 221.066193 35.0 256.037689 34.0 269.045898 110.0 284.03241 956.0 285.0401 999.0 297.040192 29.0 299.055908 410.0 311.019989 43.0 311.149414 89.0 325.082214 21.0 327.050812 32.0 475.087585 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350387 PEPMASS=293.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 130.0631 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350387 SCANS=28848 50.264 48.0 50.796501 44.0 53.730701 56.0 57.033298 47.0 59.0126 480.0 71.012398 157.0 73.028198 149.0 74.023499 55.0 83.048897 78.0 85.028198 109.0 101.022499 72.0 109.064499 56.0 115.038803 60.0 129.054794 67.0 129.0802 57.0 131.771698 49.0 140.1586 48.0 142.407394 51.0 145.048706 106.0 159.0625 56.0 159.540894 57.0 189.076202 61.0 190.360992 49.0 211.330505 46.0 213.112305 72.0 235.328003 50.0 249.127106 59.0 275.113708 271.0 293.12381 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350388 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 69.0367 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350388 SCANS=28849 55.0182 41.0 57.034901 84.0 59.015099 393.0 61.989399 153.0 68.443001 69.0 72.046204 106.0 86.027702 51.0 87.007896 52.0 91.055298 145.0 100.039101 83.0 103.057503 211.0 113.034897 235.0 117.032997 30.0 118.0317 150.0 132.050797 254.0 132.059692 111.0 133.050293 96.0 140.036102 999.0 144.0466 33.0 145.048294 150.0 147.043793 101.0 148.040604 135.0 152.035706 34.0 158.067505 261.0 159.069 349.0 164.069901 124.0 172.076294 36.0 174.733307 110.0 220.096497 246.0 220.178299 924.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350389 PEPMASS=1313.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 972.3181 Da; putative annotation: N/A; putative formula: C50H48N6O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350389 SCANS=28850 95.012802 107.0 101.023399 47.0 113.023399 999.0 119.034203 35.0 125.023499 18.0 131.034103 22.0 143.034103 74.0 161.0448 618.0 179.055496 237.0 341.1091 187.0 503.162811 59.0 665.215271 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350390 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 34.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_F6_102:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350390 SCANS=28851 55.018101 16.0 57.0336 18.0 58.0051 29.0 59.010601 11.0 59.012901 595.0 66.807503 11.0 68.994904 68.0 69.008698 26.0 71.0131 152.0 72.992401 14.0 73.028702 30.0 78.965103 35.0 85.029099 41.0 89.023903 210.0 91.031097 14.0 91.039597 725.0 91.045502 21.0 96.019997 23.0 96.975899 17.0 97.003998 31.0 98.971603 164.0 99.008202 15.0 100.967598 31.0 101.001701 66.0 101.024101 267.0 112.985497 104.0 112.998596 15.0 113.024597 50.0 121.065399 18.0 131.034897 85.0 140.009903 18.0 140.960602 14.0 143.035202 25.0 145.050903 15.0 161.045898 30.0 163.050903 21.0 163.061203 999.0 163.075104 20.0 181.072296 17.0 183.0681 23.0 183.103104 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350391 PEPMASS=485.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350391 SCANS=28852 50.173901 75.0 55.017799 92.0 57.0336 196.0 59.012798 400.0 59.555801 81.0 69.033501 101.0 71.012901 571.0 72.991997 171.0 73.028503 288.0 75.007599 96.0 77.584503 72.0 80.915802 97.0 81.033401 118.0 83.012901 233.0 84.020203 93.0 85.028397 765.0 87.007698 931.0 89.022903 98.0 95.013 100.0 96.959 122.0 97.028397 314.0 99.007599 133.0 101.023598 323.0 109.028503 169.0 111.007698 371.0 113.023499 263.0 115.039299 162.0 121.331497 74.0 123.0448 90.0 125.023598 102.0 129.018295 282.0 139.039597 94.0 145.050598 88.0 153.018097 101.0 160.841202 148.0 162.838196 93.0 174.665894 72.0 220.322296 477.0 281.087311 380.0 303.1539 142.0 485.190887 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350392 PEPMASS=244.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole_3_propionic_acid (delta mass: 55.9895 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:26_st2a_1h:scan:3799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350392 SCANS=28853 55.387798 13.0 56.783199 14.0 58.004902 37.0 59.012699 95.0 61.987202 66.0 68.125198 14.0 71.012703 129.0 72.992104 40.0 85.999702 32.0 87.0075 136.0 88.255302 13.0 99.0075 32.0 102.987701 14.0 113.994904 192.0 114.306999 14.0 115.002602 485.0 116.049599 640.0 118.0653 32.0 118.965202 47.0 128.049301 39.0 130.065094 98.0 130.982697 21.0 131.983704 18.0 142.065094 999.0 143.112 17.0 144.044296 14.0 144.080795 389.0 146.059998 96.0 146.960098 53.0 147.963699 52.0 150.839996 15.0 153.057495 19.0 154.064896 98.0 156.044601 112.0 158.059906 77.0 164.884003 15.0 170.060104 89.0 172.075699 101.0 174.9543 14.0 175.958298 53.0 175.967499 30.0 182.060501 18.0 186.055099 224.0 188.070404 104.0 198.055405 61.0 216.065704 43.0 220.113907 14.0 240.128296 14.0 244.060806 98.0 244.340805 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350393 PEPMASS=327.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 150.068 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350393 SCANS=28854 57.033501 632.0 59.012798 695.0 71.012802 217.0 72.992104 107.0 73.028397 180.0 75.007896 118.0 83.049202 396.0 85.028397 219.0 87.007698 999.0 95.049103 99.0 97.028603 147.0 97.064697 339.0 99.044197 232.0 107.0494 120.0 109.028603 107.0 109.064697 153.0 111.044197 197.0 113.023201 139.0 113.059601 160.0 121.064903 121.0 123.044098 125.0 123.080498 163.0 125.0597 250.0 127.039001 375.0 135.080505 106.0 137.059692 114.0 137.096207 116.0 139.0755 175.0 141.054993 111.0 151.075607 108.0 153.054993 124.0 153.091797 103.0 163.075897 122.0 165.091293 214.0 167.070694 173.0 177.127808 194.0 195.065506 154.0 195.138397 112.0 211.098206 129.0 221.117599 107.0 221.155304 115.0 223.097 105.0 239.128601 246.0 265.108002 134.0 265.143402 103.0 283.118591 175.0 283.155609 232.0 309.133789 118.0 327.104004 561.0 327.14621 545.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350394 PEPMASS=415.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 278.428 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S080:scan:6163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350394 SCANS=28855 119.052597 177.0 121.030197 999.0 122.0345 73.0 135.0466 127.0 136.044006 100.0 168.078995 111.0 180.503494 115.0 181.050507 935.0 239.110703 297.0 265.006592 104.0 311.017914 189.0 371.035706 165.0 385.073914 168.0 409.195496 216.0 411.026611 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350395 PEPMASS=269.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 59.1341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_icMERS_18HRS_A_LIPID_027_NEG_24Mar16_Legolas_Mclass:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350395 SCANS=28856 80.168602 238.0 207.196793 141.0 208.969299 87.0 210.117203 190.0 211.195999 214.0 225.160095 89.0 230.918198 143.0 242.300903 162.0 251.233093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350396 PEPMASS=203.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 36.0312 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_56_78_EMR_04_N-11_PW_Hilic_neg-EMR_04_N-11_PW:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350396 SCANS=28857 41.000301 30.0 59.0135 189.0 59.0214 145.0 70.0271 79.0 87.055397 910.0 88.040398 408.0 95.0457 138.0 96.991096 93.0 97.068298 607.0 98.061203 47.0 101.0158 190.0 115.003098 681.0 115.075897 157.0 115.0849 314.0 141.054794 348.0 141.066803 373.0 159.034195 536.0 159.073395 917.0 167.041199 122.0 185.0457 100.0 185.054504 257.0 202.950104 471.0 203.0672 999.0 203.095703 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350397 PEPMASS=567.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 418.293 Da; putative annotation: N/A; putative formula: C22H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350397 SCANS=28858 54.056702 91.0 57.033901 108.0 59.0131 905.0 71.013199 528.0 73.028801 322.0 80.806801 94.0 85.028999 422.0 85.191803 108.0 85.413803 115.0 89.023903 630.0 91.912399 119.0 91.914803 163.0 92.875198 119.0 101.024002 999.0 101.882698 109.0 112.985397 148.0 113.0243 384.0 119.034897 125.0 123.008797 132.0 125.0243 179.0 125.844498 122.0 131.026001 122.0 164.612503 128.0 165.055603 314.0 168.007401 118.0 169.014099 365.0 186.275299 119.0 281.881989 129.0 296.128998 134.0 300.999207 160.0 327.125092 173.0 329.233612 476.0 353.078094 120.0 354.046692 134.0 359.280212 505.0 359.301086 134.0 361.294403 156.0 431.265198 357.0 504.106903 165.0 521.332581 492.0 522.336304 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350398 PEPMASS=253.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIMETHOXYBENZOIC ACID"" (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350398 SCANS=28859 53.428299 58.0 59.012798 141.0 70.582603 61.0 71.012802 130.0 71.258202 59.0 74.023804 86.0 82.776398 58.0 87.007797 256.0 88.039497 156.0 89.0233 142.0 94.370598 66.0 95.049202 118.0 101.023102 97.0 101.719704 69.0 113.023499 71.0 119.049599 60.0 122.0606 125.0 124.0401 96.0 137.071304 73.0 137.096603 75.0 139.076202 65.0 147.081406 68.0 151.075806 171.0 153.0914 96.0 161.060501 77.0 163.075699 88.0 165.018097 68.0 165.055099 153.0 172.496704 59.0 178.087296 232.0 179.090195 999.0 181.049698 108.0 191.071503 147.0 191.106796 128.0 193.098297 135.0 207.087097 125.0 209.100906 184.0 209.130402 82.0 221.409103 133.0 223.0811 82.0 253.038406 108.0 253.070999 205.0 253.092697 234.0 253.116196 101.0 253.140396 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350399 PEPMASS=360.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 181.9021 Da; putative annotation: N/A; putative formula: H-2N4O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:5782 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350399 SCANS=28860 51.912899 16.0 71.439201 14.0 78.959 47.0 87.158401 15.0 96.969597 65.0 198.903397 124.0 212.847107 20.0 216.914993 127.0 234.926498 26.0 240.915695 999.0 252.915298 19.0 258.926086 791.0 270.926392 111.0 282.926208 28.0 288.936188 91.0 300.937592 28.0 306.583191 21.0 360.966888 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350400 PEPMASS=259.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 99.0567 Da; putative annotation: N/A; putative formula: C2H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-08022018-1:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350400 SCANS=28861 62.131901 164.0 66.034798 328.0 78.9552 164.0 81.9944 164.0 86.061302 164.0 93.554199 164.0 102.0588 328.0 103.286102 164.0 112.0737 164.0 122.048302 164.0 122.981201 164.0 126.090897 164.0 128.035507 671.0 129.098297 164.0 130.085098 999.0 131.091705 164.0 133.468704 164.0 133.999298 164.0 135.952606 164.0 146.040497 164.0 154.119705 164.0 155.139603 164.0 160.075195 164.0 171.157593 164.0 172.162003 164.0 197.129395 164.0 212.989395 164.0 215.135406 508.0 216.165695 164.0 220.483505 164.0 241.118698 835.0 242.114899 164.0 243.020706 164.0 259.131012 835.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350401 PEPMASS=851.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 672.3361 Da; putative annotation: N/A; putative formula: C39H44N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350401 SCANS=28862 59.012699 426.0 60.484001 105.0 60.623798 101.0 71.012604 220.0 73.028397 293.0 79.078598 107.0 85.028198 170.0 89.023201 295.0 101.023201 999.0 112.825699 98.0 113.023399 153.0 117.438904 107.0 119.0336 115.0 120.774399 100.0 143.033997 137.0 145.058807 108.0 151.481201 103.0 161.0448 150.0 163.060593 109.0 167.906494 96.0 172.842407 107.0 205.071396 121.0 217.603699 130.0 217.613693 150.0 262.337891 111.0 303.504791 234.0 311.000793 127.0 329.574188 127.0 694.462219 111.0 733.437012 130.0 805.389221 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350402 PEPMASS=711.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 532.3776 Da; putative annotation: N/A; putative formula: C33H48N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:10143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350402 SCANS=28863 59.012901 151.0 71.012901 152.0 73.028603 67.0 83.012901 17.0 85.028603 83.0 87.007896 33.0 89.023499 55.0 97.028603 15.0 99.007896 25.0 101.023499 156.0 103.0392 34.0 109.028503 11.0 113.023598 98.0 115.0756 999.0 119.034103 27.0 125.023499 18.0 127.039299 37.0 143.034195 29.0 145.049698 11.0 159.029205 28.0 161.0448 140.0 163.060394 27.0 467.3013 152.0 595.349792 21.0 613.359985 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350403 PEPMASS=591.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 412.2833 Da; putative annotation: N/A; putative formula: C24H44OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5D_neg:scan:4009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350403 SCANS=28864 58.004902 12.0 59.012798 610.0 59.016201 22.0 60.016201 17.0 61.9874 21.0 68.994698 569.0 68.9991 18.0 71.012802 286.0 85.028397 22.0 87.0075 20.0 89.016899 22.0 89.023399 607.0 89.029701 12.0 90.026497 13.0 99.0075 31.0 101.015602 14.0 101.0233 310.0 102.026901 15.0 102.955902 17.0 108.989502 12.0 112.984497 999.0 112.991402 15.0 113.023102 109.0 113.987999 27.0 119.033897 455.0 120.037498 20.0 131.033905 22.0 143.034103 32.0 149.0448 13.0 161.044601 32.0 179.055206 162.0 180.059006 15.0 197.1539 65.0 217.096893 78.0 245.154907 16.0 252.988098 12.0 261.1492 13.0 266.987488 13.0 273.150909 18.0 289.144012 17.0 291.160187 18.0 299.164703 15.0 303.266907 12.0 303.299988 16.0 315.195099 15.0 364.984009 18.0 376.982086 21.0 402.980499 12.0 426.985107 16.0 591.351318 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350404 PEPMASS=905.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 724.367 Da; putative annotation: N/A; putative formula: C37H56O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350404 SCANS=28865 59.012402 999.0 71.012497 330.0 73.028198 182.0 85.028099 244.0 87.007599 120.0 89.023003 321.0 90.496696 68.0 99.0438 100.0 101.023201 258.0 103.038696 138.0 109.028603 103.0 112.984398 182.0 115.038597 145.0 119.100403 65.0 127.038696 416.0 131.033798 138.0 139.774597 63.0 143.033798 242.0 145.049896 131.0 158.124802 64.0 163.059906 77.0 205.071198 201.0 511.301392 70.0 711.92688 70.0 728.424622 71.0 736.78363 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350405 PEPMASS=225.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 16.9871 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P54:scan:29857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350405 SCANS=28866 136.941193 403.0 162.991699 414.0 178.999405 371.0 178.999405 564.0 181.016205 999.0 201.358795 54.0 208.022003 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350406 PEPMASS=448.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 3'-monophosphate (delta mass: 101.9496 Da; putative annotation: N/A; putative formula: C2H-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084496:GNPS00007_D3_n:scan:22 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350406 SCANS=28867 56.180599 16.0 59.723 18.0 61.533298 18.0 69.454201 20.0 72.453598 18.0 78.957802 999.0 86.862396 19.0 88.084099 19.0 88.387199 27.0 96.9683 100.0 117.547302 23.0 133.988007 24.0 134.046295 170.0 134.319107 19.0 138.989197 24.0 152.371307 24.0 161.922394 22.0 163.830597 20.0 175.958801 25.0 180.906799 33.0 181.435303 21.0 189.211395 20.0 189.472198 21.0 192.946396 21.0 192.990204 37.0 198.917496 21.0 202.5271 19.0 211.001297 280.0 265.480896 23.0 267.618713 23.0 272.226501 20.0 294.940002 51.0 312.950989 199.0 315.89209 28.0 330.701691 24.0 344.683685 23.0 346.056793 107.0 420.442413 24.0 429.995697 126.0 448.003998 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350407 PEPMASS=330.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 105.0329 Da; putative annotation: N/A; putative formula: C5H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D006d-14:scan:3202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350407 SCANS=28868 50.270901 73.0 59.006302 76.0 62.361698 73.0 65.013 280.0 66.008301 329.0 87.174599 93.0 90.008202 134.0 92.023697 86.0 106.039803 999.0 107.0354 151.0 116.024002 110.0 124.297897 75.0 131.0354 225.0 157.051697 202.0 196.0625 116.0 210.079102 123.0 222.079407 104.0 223.073807 171.0 225.088196 117.0 234.079407 104.0 235.074799 149.0 237.089096 116.0 238.085907 144.0 261.0914 166.0 262.0867 173.0 276.101105 273.0 288.101501 120.0 303.112396 522.0 330.122803 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350408 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 130.0206 Da; putative annotation: N/A; putative formula: C12H2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085025:Xeno_100ng_2_neg:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350408 SCANS=28869 78.886803 22.0 80.884003 64.0 97.026802 15.0 98.969002 49.0 99.041702 19.0 101.020203 39.0 109.993401 13.0 112.940399 37.0 115.030502 35.0 121.017601 12.0 127.026001 17.0 129.004501 175.0 137.042999 13.0 138.985107 17.0 139.021194 20.0 139.057297 25.0 148.950897 23.0 151.053101 16.0 167.042007 49.0 168.013199 36.0 177.059097 11.0 178.030106 82.0 180.009003 15.0 181.088806 39.0 182.958405 30.0 195.026001 12.0 196.0336 42.0 207.057999 11.0 209.076401 16.0 209.109406 142.0 211.015701 21.0 211.051697 234.0 217.075195 49.0 223.083099 11.0 225.062103 46.0 235.078995 212.0 240.007095 283.0 251.067703 44.0 252.753204 27.0 253.047394 11.0 253.082901 341.0 256.884491 13.0 261.048096 30.0 264.881012 15.0 276.883514 11.0 279.052185 192.0 296.726807 52.0 296.932587 58.0 297.056 999.0 297.089905 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350409 PEPMASS=294.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 69.034 Da; putative annotation: N/A; putative formula: C2H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097032_n:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350409 SCANS=28870 53.9431 43.0 65.013 156.0 66.008202 159.0 68.561096 52.0 72.947502 51.0 79.776299 55.0 81.0439 64.0 82.039398 175.0 84.298798 50.0 105.199097 54.0 106.039803 999.0 107.035202 214.0 107.042397 108.0 118.039597 89.0 120.055496 94.0 121.051102 127.0 130.040207 71.0 131.034897 76.0 132.055603 93.0 133.050705 58.0 144.055893 60.0 145.050507 63.0 147.067398 60.0 147.541595 55.0 148.061203 69.0 161.082703 85.0 162.077499 80.0 167.600601 59.0 171.067001 107.0 172.061707 83.0 186.079102 89.0 187.074005 65.0 200.095001 68.0 214.084 69.0 223.427002 67.0 224.799301 63.0 225.090302 95.0 228.106003 68.0 228.127594 64.0 252.101807 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350410 PEPMASS=597.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 256.241 Da; putative annotation: N/A; putative formula: C16H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350410 SCANS=28871 73.028702 207.0 89.022003 207.0 95.019096 89.0 96.9702 89.0 101.023598 311.0 101.779404 89.0 113.0252 104.0 114.027 89.0 115.033203 89.0 116.771599 89.0 118.451103 89.0 119.033096 104.0 143.029205 207.0 161.044907 999.0 161.852097 89.0 161.968307 89.0 179.053604 587.0 203.055496 89.0 254.991592 89.0 255.121796 89.0 255.242996 104.0 263.066193 104.0 263.465302 89.0 281.0802 89.0 390.011414 89.0 560.877197 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350411 PEPMASS=297.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:6441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350411 SCANS=28872 56.552601 19.0 59.0131 43.0 63.4132 24.0 71.013199 23.0 75.006302 22.0 75.008202 111.0 89.024101 79.0 90.928299 25.0 93.034401 68.0 99.417503 27.0 101.024399 25.0 103.383301 23.0 133.029694 34.0 135.0298 999.0 135.045395 99.0 136.033401 44.0 137.024307 300.0 137.028305 24.0 140.322403 23.0 149.024704 57.0 151.0401 100.0 163.003998 34.0 164.011703 33.0 165.019501 27.0 177.019104 312.0 178.022598 33.0 178.998505 29.0 179.034698 358.0 179.041504 25.0 193.014603 94.0 195.030304 27.0 204.307297 22.0 209.045807 73.0 221.009293 287.0 222.012695 53.0 224.865707 27.0 233.999695 24.0 234.988495 33.0 235.024902 67.0 239.056107 131.0 264.999512 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350412 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350412 SCANS=28873 57.033298 188.0 59.0126 727.0 67.017502 274.0 68.996902 147.0 69.033203 104.0 69.584602 103.0 69.5886 149.0 71.012497 118.0 79.9561 163.0 81.033401 154.0 83.012604 117.0 83.049004 128.0 85.028297 117.0 93.033401 365.0 95.012802 245.0 95.049004 100.0 97.028397 81.0 99.0439 98.0 101.023102 128.0 107.048798 154.0 109.028397 396.0 109.064697 170.0 111.0075 432.0 111.043503 91.0 119.0485 132.0 121.028099 216.0 125.023201 300.0 125.059097 138.0 125.095802 140.0 127.038399 98.0 137.0233 256.0 137.059494 578.0 151.075394 275.0 153.018204 103.0 153.054504 160.0 163.038895 95.0 169.049805 204.0 169.0858 275.0 181.048996 126.0 195.065796 304.0 195.1008 86.0 213.021393 110.0 213.0401 81.0 213.075897 246.0 213.112701 130.0 225.0401 182.0 257.010193 114.0 257.035614 95.0 257.0672 999.0 257.102997 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350413 PEPMASS=399.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 59.9224 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350413 SCANS=28874 160.959396 11.0 165.138702 26.0 173.002594 13.0 175.160995 21.0 197.199905 16.0 202.894104 25.0 205.0755 77.0 207.120407 10.0 223.0513 49.0 228.952896 15.0 231.238495 29.0 232.283493 11.0 233.126907 17.0 240.280304 12.0 247.094101 19.0 249.222504 99.0 251.151199 31.0 263.286407 29.0 265.165588 24.0 267.088013 202.0 267.979492 38.0 271.127014 15.0 275.115601 112.0 290.147705 18.0 293.348114 177.0 294.044586 29.0 309.26059 26.0 311.02771 244.0 318.035095 11.0 318.935486 93.0 325.039612 51.0 327.259399 37.0 337.117615 648.0 339.173706 52.0 353.142303 44.0 355.104309 972.0 356.128815 14.0 361.054993 51.0 363.046997 295.0 367.468994 27.0 379.381409 15.0 380.140289 36.0 381.101898 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350414 PEPMASS=211.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4_hydroxy_benzoic_acid_Vanillic acid (delta mass: 44.0618 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350414 SCANS=28875 57.033298 47.0 59.012501 999.0 71.012497 41.0 71.182602 59.0 80.025497 43.0 96.959396 35.0 97.064499 55.0 102.530197 31.0 108.020203 420.0 122.968399 36.0 123.043602 84.0 123.0802 97.0 134.073105 40.0 136.051102 65.0 137.096207 55.0 138.963303 104.0 139.075104 43.0 149.095795 322.0 151.074799 78.0 151.093002 32.0 152.010193 462.0 152.082397 213.0 154.305405 30.0 154.959 69.0 167.033493 88.0 167.082993 47.0 167.106598 574.0 181.013397 43.0 182.953903 51.0 196.001404 54.0 203.651001 33.0 211.024094 237.0 211.061203 60.0 211.096802 597.0 211.129395 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350415 PEPMASS=682.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 341.0269 Da; putative annotation: N/A; putative formula: C17H12NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350415 SCANS=28876 59.013599 91.0 71.013496 91.0 72.9991 39.0 74.031799 39.0 81.032799 45.0 87.0065 45.0 89.0224 181.0 94.510597 39.0 95.008598 39.0 97.027397 181.0 99.045097 39.0 101.027 244.0 101.486603 39.0 103.154099 39.0 113.025803 91.0 113.314301 39.0 114.030502 45.0 115.041199 136.0 115.744797 39.0 119.036697 91.0 131.033096 91.0 142.019806 39.0 143.036606 181.0 143.905197 39.0 144.035004 45.0 147.030807 91.0 159.027695 136.0 160.035995 45.0 161.047394 999.0 162.044098 350.0 163.877594 39.0 177.040298 136.0 179.058105 553.0 180.061798 136.0 255.237305 39.0 263.076385 91.0 264.078003 136.0 281.081207 45.0 292.074585 45.0 310.086212 39.0 324.102295 45.0 339.087799 91.0 339.201599 39.0 340.100403 91.0 341.117096 136.0 342.117188 91.0 369.099304 39.0 373.84491 39.0 387.106812 45.0 662.001709 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350416 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 64.0164 Da; putative annotation: N/A; putative formula: C2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_151NEG:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350416 SCANS=28877 52.3834 18.0 56.154499 18.0 57.554798 18.0 64.996201 19.0 71.014198 420.0 74.530197 17.0 83.014099 51.0 85.0299 228.0 87.009102 59.0 89.024902 898.0 94.255997 18.0 95.014397 163.0 95.113899 20.0 96.960602 63.0 99.0755 19.0 101.025002 887.0 101.172501 20.0 113.025101 623.0 114.873802 18.0 119.035698 333.0 120.896797 28.0 128.901703 26.0 131.035797 61.0 143.035599 81.0 156.888596 19.0 156.896301 32.0 161.046295 44.0 162.599594 19.0 164.837296 493.0 166.834396 999.0 173.293304 18.0 173.466202 28.0 177.334503 21.0 178.8358 20.0 179.057495 131.0 180.918304 19.0 186.857498 28.0 188.863907 23.0 191.595901 20.0 215.059296 20.0 216.112 21.0 224.810501 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350417 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 72.0573 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample7_1295_SN_250MLNEG:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350417 SCANS=28878 57.0336 132.0 59.012699 214.0 60.820301 68.0 71.012398 75.0 78.957703 89.0 93.033302 292.0 93.806503 77.0 96.752899 82.0 101.927597 81.0 109.028198 106.0 109.065102 127.0 112.489197 82.0 119.085403 96.0 123.043999 125.0 128.416 75.0 135.011505 99.0 135.080597 93.0 137.023499 257.0 137.059692 292.0 137.0961 581.0 139.0755 210.0 163.075897 253.0 181.013107 135.0 181.049301 184.0 181.085907 614.0 207.064102 122.0 219.942001 290.0 225.039307 189.0 225.076797 999.0 225.113297 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350418 PEPMASS=193.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 26.052 Da; putative annotation: N/A; putative formula: C3H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D11:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350418 SCANS=28879 59.013199 185.0 62.390099 123.0 67.577599 120.0 77.328697 123.0 79.061699 128.0 86.316902 121.0 96.958298 233.0 107.087502 171.0 123.190201 130.0 131.086899 999.0 134.037292 193.0 146.618896 129.0 147.082596 175.0 149.023697 144.0 149.097397 914.0 178.027496 270.0 186.962601 149.0 193.051102 220.0 193.086502 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350419 PEPMASS=344.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 119.0491 Da; putative annotation: N/A; putative formula: C6H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D006d0:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350419 SCANS=28880 53.785099 57.0 56.3484 60.0 65.013199 190.0 66.0084 236.0 86.114502 71.0 90.008301 194.0 102.906502 70.0 106.039902 999.0 107.035301 160.0 118.039101 82.0 120.054703 70.0 130.040405 77.0 131.035599 107.0 145.051193 82.0 172.062607 121.0 210.078995 90.0 223.612198 76.0 225.089798 97.0 236.094101 97.0 237.089996 219.0 238.085693 153.0 251.105194 112.0 252.1017 130.0 262.082306 85.0 275.1073 102.0 279.112488 156.0 290.116486 112.0 302.115814 189.0 303.112 131.0 317.126801 202.0 344.1362 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350420 PEPMASS=481.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.2563 Da; putative annotation: N/A; putative formula: C20H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:6-2:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350420 SCANS=28881 56.020401 11.0 57.0345 90.0 59.0135 83.0 71.013901 314.0 72.993103 146.0 75.008797 999.0 78.958801 55.0 83.013702 18.0 85.029602 647.0 85.437698 12.0 87.008797 129.0 89.024498 13.0 95.013603 58.0 99.0084 48.0 103.3433 13.0 113.024498 478.0 114.1558 13.0 115.003601 13.0 116.010803 59.0 129.018707 51.0 133.013702 20.0 139.281097 14.0 157.013504 56.0 170.884201 14.0 175.022903 15.0 211.791702 24.0 224.069794 45.0 255.233002 226.0 256.208313 17.0 256.236694 443.0 274.821289 13.0 277.319397 15.0 283.265686 21.0 284.26651 65.0 325.920685 13.0 343.293915 13.0 481.278503 957.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350421 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL VANILLATE (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350421 SCANS=28882 52.685699 14.0 56.900902 15.0 57.0336 60.0 59.0131 19.0 65.002502 70.0 75.005501 21.0 77.757103 15.0 81.034103 137.0 83.013397 91.0 93.034203 69.0 107.013496 54.0 109.028702 23.0 119.050102 62.0 121.028801 20.0 122.037498 42.0 124.0158 42.0 125.0243 388.0 127.003403 28.0 135.045197 49.0 137.023804 20.0 139.040298 19.0 151.003693 170.0 152.011398 88.0 153.019104 82.0 165.018799 27.0 166.026794 205.0 168.006393 21.0 173.060593 22.0 178.998093 23.0 181.050705 92.0 185.061203 40.0 186.067596 42.0 188.047897 31.0 192.222504 21.0 193.050903 22.0 194.439499 19.0 198.0168 27.0 199.076797 30.0 203.071793 21.0 213.054703 34.0 243.064896 21.0 243.102402 173.0 254.057404 28.0 287.055695 136.0 287.091888 999.0 287.22171 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350422 PEPMASS=289.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,8-Dimethoxy-2(1H)-quinolinone (delta mass: 85.0526 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:11237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350422 SCANS=28883 133.029297 19.0 134.038605 70.0 135.044098 12.0 148.051498 27.0 161.024994 17.0 161.058105 50.0 162.029495 30.0 162.050095 16.0 175.039795 32.0 176.036606 24.0 176.071594 13.0 186.088898 19.0 190.0504 28.0 191.053802 18.0 191.062195 28.0 204.063599 75.0 205.074997 12.0 217.119095 10.0 219.095306 21.0 220.087097 12.0 229.103699 14.0 230.083206 88.0 231.088806 76.0 241.124298 13.0 273.087585 268.0 273.133301 17.0 273.237091 11.0 274.094513 999.0 275.099091 195.0 287.116486 21.0 289.061096 10.0 289.118103 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350423 PEPMASS=189.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-L-ASPARTIC ACID (delta mass: 15.0108 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A3_Hilic_neg:scan:6698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350423 SCANS=28884 61.988701 12.0 65.014397 62.0 65.999702 25.0 71.0131 91.0 73.040398 999.0 74.0252 307.0 83.050003 28.0 88.039597 486.0 90.008698 59.0 99.006599 62.0 99.061096 31.0 101.060799 70.0 101.074402 62.0 106.039299 16.0 119.028603 85.0 127.040298 87.0 132.032303 36.0 145.060593 299.0 145.066605 37.0 147.059601 19.0 152.924805 19.0 152.975204 58.0 158.915298 59.0 170.944901 41.0 174.048401 153.0 189.077301 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350424 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 125.2629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_icMERS_3HRS_C_LIPID_111_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350424 SCANS=28885 157.997894 186.0 161.172897 251.0 169.498993 126.0 185.331406 200.0 196.107101 552.0 201.057907 160.0 202.003693 103.0 223.183502 456.0 225.257401 297.0 239.267502 999.0 240.212601 164.0 243.006699 110.0 251.251404 82.0 255.221695 492.0 265.259399 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350425 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 176.0842 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_050:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350425 SCANS=28886 57.034302 547.0 59.013599 999.0 69.034302 167.0 71.013603 206.0 71.050102 202.0 72.992996 656.0 73.029404 601.0 75.008698 218.0 80.964798 187.0 83.049896 219.0 85.029404 245.0 87.008499 747.0 87.044701 331.0 95.050003 186.0 96.959396 155.0 97.029297 194.0 97.0662 186.0 99.008301 192.0 99.045097 301.0 101.0242 190.0 109.066002 273.0 111.045303 263.0 113.024101 279.0 113.060799 231.0 115.040001 266.0 116.928101 165.0 121.066299 181.0 123.081299 207.0 125.060997 259.0 127.039902 149.0 135.082306 170.0 137.061203 212.0 139.0401 228.0 139.077103 209.0 141.055496 158.0 151.076508 209.0 151.113007 178.0 163.077606 201.0 163.113297 189.0 175.114105 182.0 177.093506 153.0 179.1073 187.0 191.109299 162.0 193.087204 149.0 205.124802 189.0 219.138107 202.0 219.177795 195.0 231.140503 154.0 263.16629 241.0 307.15451 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350426 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 268.0949 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096962_n:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350426 SCANS=28887 53.8046 91.0 59.012199 438.0 71.012398 616.0 73.027702 219.0 78.957497 213.0 82.137199 117.0 85.027702 120.0 89.023003 999.0 96.9589 785.0 96.968102 554.0 101.023003 300.0 122.081802 120.0 123.043404 588.0 125.023201 417.0 126.903603 264.0 131.0336 147.0 136.635406 122.0 165.054199 151.0 176.726593 130.0 203.328094 112.0 233.066696 177.0 245.391693 127.0 293.089203 302.0 351.925507 130.0 417.098206 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350427 PEPMASS=736.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 557.3366 Da; putative annotation: N/A; putative formula: C33H43N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350427 SCANS=28888 59.012402 244.0 62.364201 67.0 66.217697 55.0 68.9944 169.0 71.012604 294.0 75.232697 56.0 89.023102 579.0 101.023399 334.0 112.984398 999.0 113.023102 193.0 119.033501 358.0 143.033997 94.0 161.044006 101.0 179.055801 171.0 272.625092 52.0 647.378296 121.0 690.390381 441.0 736.392029 838.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350428 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 250.1571 Da; putative annotation: N/A; putative formula: C15H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:11568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350428 SCANS=28889 50.601101 158.0 52.917198 155.0 54.973801 156.0 58.2397 134.0 58.933399 170.0 59.013 692.0 61.9874 361.0 62.795601 152.0 65.875099 202.0 70.064697 184.0 71.0131 793.0 73.028702 405.0 77.974701 160.0 81.380302 168.0 83.013397 187.0 83.726501 192.0 85.0289 288.0 86.5522 164.0 88.307503 165.0 93.681099 173.0 93.904999 157.0 94.933403 163.0 95.210999 227.0 101.0242 745.0 105.019203 463.0 113.024498 479.0 118.042198 207.0 120.398598 165.0 145.055801 192.0 167.144394 210.0 169.623703 166.0 182.563202 182.0 197.719101 181.0 235.170303 338.0 265.773804 192.0 272.8237 171.0 329.768707 180.0 413.217285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350429 PEPMASS=1009.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 830.5411 Da; putative annotation: N/A; putative formula: C45H74N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T40_Final:scan:13621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350429 SCANS=28890 54.0947 46.0 54.241199 51.0 56.545799 44.0 56.794399 44.0 56.888599 42.0 59.013 416.0 66.523201 48.0 67.425003 46.0 71.013298 236.0 73.028702 56.0 73.401901 61.0 73.422096 48.0 75.798302 50.0 83.013397 89.0 85.029099 219.0 85.824402 52.0 87.0084 92.0 87.312202 46.0 89.023903 510.0 89.026001 44.0 91.4095 60.0 99.435402 61.0 101.0242 275.0 112.985703 147.0 113.024498 103.0 114.120201 50.0 119.035202 80.0 125.024498 99.0 126.028198 55.0 137.872696 54.0 143.035004 97.0 144.111603 51.0 154.181503 55.0 156.103897 64.0 161.045898 67.0 171.102295 272.0 183.138901 121.0 211.134201 166.0 255.232803 883.0 256.236298 78.0 262.490814 58.0 288.318909 64.0 291.197388 98.0 309.207489 78.0 327.217804 999.0 328.222107 243.0 397.136902 226.0 621.032898 66.0 685.283386 65.0 795.265503 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350430 PEPMASS=438.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 125.0414 Da; putative annotation: N/A; putative formula: C5H7N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350430 SCANS=28891 59.013699 70.0 71.014099 52.0 89.023804 160.0 91.055901 17.0 101.021797 17.0 124.026901 57.0 125.026703 12.0 138.056305 13.0 139.052902 13.0 142.087799 27.0 152.039307 11.0 156.103897 11.0 158.060303 32.0 160.074493 51.0 163.039902 21.0 163.062302 65.0 164.047104 26.0 170.117401 12.0 172.062195 15.0 182.080505 24.0 186.077606 12.0 188.108597 27.0 190.082199 18.0 197.080597 13.0 200.087906 13.0 203.080902 301.0 210.090195 24.0 211.089706 13.0 212.1035 31.0 213.081802 13.0 215.0802 189.0 219.077805 43.0 229.096893 45.0 230.111404 34.0 231.114105 25.0 232.058502 14.0 244.096298 14.0 255.078796 14.0 255.095596 11.0 256.110291 20.0 257.092804 14.0 257.111908 11.0 258.078094 21.0 269.115112 15.0 274.041107 11.0 274.059692 11.0 274.118103 999.0 286.089294 15.0 438.105011 19.0 438.172485 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350431 PEPMASS=577.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 236.0539 Da; putative annotation: N/A; putative formula: C11H13N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350431 SCANS=28892 57.298199 116.0 61.8745 102.0 64.503403 121.0 66.978996 102.0 69.926102 120.0 89.024399 203.0 97.029198 262.0 101.024498 628.0 116.0989 114.0 126.717796 116.0 134.980301 153.0 141.654404 126.0 143.034805 592.0 161.045593 999.0 163.645706 116.0 179.056 658.0 189.040695 270.0 221.066696 310.0 341.111511 146.0 383.120697 428.0 499.056885 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350432 PEPMASS=474.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 281.1779 Da; putative annotation: N/A; putative formula: C19H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-35:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350432 SCANS=28893 59.0135 74.0 60.189098 71.0 73.029404 38.0 84.008797 42.0 88.0037 159.0 96.008904 39.0 98.024696 350.0 100.003998 129.0 100.0401 85.0 112.004097 41.0 124.0401 78.0 126.019501 43.0 142.014297 77.0 142.050995 90.0 144.0298 172.0 144.066101 79.0 168.0298 36.0 193.014008 177.0 229.1577 34.0 283.134094 33.0 286.144592 556.0 287.147003 84.0 297.185913 242.0 298.183594 101.0 312.161285 38.0 313.180389 157.0 314.139709 44.0 315.160492 35.0 326.140198 41.0 326.176514 68.0 340.191498 105.0 341.174988 232.0 342.173401 135.0 345.171997 46.0 356.188385 45.0 366.170105 42.0 368.187012 76.0 370.203888 43.0 382.165985 38.0 384.180115 999.0 385.182495 219.0 386.194611 328.0 386.239685 41.0 405.204987 42.0 412.213013 87.0 428.206512 133.0 430.184387 119.0 430.225494 131.0 473.289215 42.0 474.212891 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350433 PEPMASS=198.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC5:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350433 SCANS=28894 51.0247 203.0 55.019299 106.0 56.981499 564.0 110.004601 75.0 110.989799 375.0 120.044098 78.0 126.0382 999.0 154.030701 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350434 PEPMASS=194.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 43.053 Da; putative annotation: N/A; putative formula: CH5N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:25_b2t2_double_KO:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350434 SCANS=28895 59.3657 99.0 65.355499 96.0 71.723602 119.0 77.480904 117.0 78.957497 115.0 95.060303 116.0 108.055801 277.0 122.070999 111.0 123.055496 272.0 136.087204 629.0 144.144699 105.0 146.072205 141.0 150.102707 681.0 150.914902 158.0 151.050003 172.0 162.066498 308.0 164.082596 215.0 165.589401 102.0 166.097702 999.0 186.108002 112.0 194.092499 194.0 194.128601 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350435 PEPMASS=162.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PHENYLETHANOLAMINE (delta mass: 25.9452 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0087_2:scan:6053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350435 SCANS=28896 57.776699 108.0 59.0126 253.0 60.229099 94.0 62.5522 99.0 65.305801 108.0 71.492401 94.0 71.791298 104.0 78.973099 102.0 91.0541 149.0 91.201302 97.0 96.176003 93.0 103.002502 999.0 105.619598 98.0 109.559502 106.0 115.505997 100.0 118.065102 164.0 118.9916 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350436 PEPMASS=567.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 392.2935 Da; putative annotation: N/A; putative formula: C25H44O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350436 SCANS=28897 55.017899 25.0 57.033798 58.0 59.0131 70.0 71.013199 147.0 72.992401 56.0 75.008102 475.0 83.013199 19.0 85.028999 292.0 87.008301 50.0 95.013496 29.0 99.008598 35.0 113.024498 200.0 117.018997 16.0 175.024902 12.0 373.274597 33.0 391.284912 87.0 392.289703 26.0 505.317688 44.0 567.317871 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350437 PEPMASS=437.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 258.0156 Da; putative annotation: N/A; putative formula: C9H14N2O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350437 SCANS=28898 44.998402 98.0 55.017399 42.0 59.011101 847.0 62.531898 42.0 71.0131 49.0 75.011497 49.0 76.108498 42.0 83.014 42.0 84.0196 42.0 85.031303 98.0 87.0047 98.0 87.25 42.0 89.021896 369.0 90.766098 42.0 99.003899 98.0 101.022102 98.0 105.0159 42.0 107.0317 42.0 109.035797 42.0 111.014099 98.0 113.020599 196.0 119.036003 147.0 123.006104 42.0 131.037094 49.0 141.017593 584.0 141.965393 42.0 142.980301 147.0 144.802704 42.0 147.028198 42.0 156.988297 999.0 158.057205 42.0 158.986099 98.0 160.061798 42.0 161.041199 49.0 162.223999 42.0 168.982101 42.0 171.0271 98.0 179.055206 147.0 195.0177 42.0 198.996399 42.0 227.068604 42.0 229.012604 42.0 257.143494 42.0 275.089691 42.0 279.06189 42.0 303.035095 42.0 333.11911 42.0 336.980286 42.0 338.703308 42.0 339.101715 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350438 PEPMASS=447.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.4752 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350438 SCANS=28899 55.017899 54.0 57.033298 186.0 59.012501 442.0 71.012398 321.0 72.991699 197.0 73.028198 78.0 74.0233 83.0 75.007301 926.0 79.955902 81.0 83.012604 76.0 83.023598 319.0 85.028 999.0 87.007301 177.0 89.023003 85.0 94.980103 48.0 95.012398 176.0 96.958801 144.0 99.007301 167.0 99.9244 422.0 100.925201 56.0 100.932899 230.0 103.002296 57.0 110.034599 470.0 111.008102 49.0 113.023102 686.0 114.934196 49.0 115.002296 76.0 115.919403 538.0 116.919601 59.0 116.9272 730.0 117.018303 63.0 117.928101 87.0 126.030098 55.0 129.017807 81.0 130.929993 133.0 132.928894 50.0 134.059799 81.0 142.942993 84.0 146.925095 114.0 148.923401 71.0 149.060593 55.0 153.040802 649.0 154.044998 49.0 175.024704 71.0 178.050095 140.0 193.0354 53.0 196.046906 377.0 216.033707 82.0 219.138397 154.0 263.130402 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350439 PEPMASS=365.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propofol .beta.-D-glucuronide (delta mass: 11.8587 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350439 SCANS=28900 51.598999 52.0 52.489201 59.0 59.012402 206.0 61.4146 70.0 62.315899 66.0 71.012398 148.0 85.028 365.0 87.0075 58.0 89.022797 78.0 99.007301 156.0 104.119003 63.0 105.134804 64.0 113.023102 185.0 123.707703 61.0 131.435593 56.0 136.324707 61.0 188.987198 999.0 235.4048 66.0 256.434906 65.0 301.763885 90.0 316.867493 69.0 335.153503 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350440 PEPMASS=755.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-O-Neohesperidoside Quercetin (NMR) - 38.8662eV (delta mass: 146.0576 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350440 SCANS=28901 53.564098 16.0 61.396801 17.0 77.604698 19.0 112.983902 25.0 115.264099 22.0 125.023697 37.0 130.374802 22.0 137.023804 26.0 151.002701 56.0 191.055206 46.0 202.061905 22.0 203.574295 20.0 243.029099 51.0 255.029404 75.0 271.024994 230.0 289.071198 24.0 299.019714 999.0 300.027008 681.0 301.034302 515.0 302.037506 61.0 324.899506 26.0 377.452698 21.0 431.796814 22.0 446.08551 276.0 447.093811 109.0 457.661896 22.0 531.393005 23.0 535.059082 23.0 607.214172 23.0 609.145508 172.0 610.151917 51.0 755.204712 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350441 PEPMASS=482.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 254.2314 Da; putative annotation: N/A; putative formula: C11H26N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:18585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350441 SCANS=28902 152.997498 14.0 255.226395 24.0 255.2435 24.0 271.230988 147.0 313.2789 27.0 353.237396 29.0 408.99939 12.0 409.321014 213.0 410.314087 999.0 411.321686 64.0 438.317505 24.0 482.339386 435.0 482.364105 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350442 PEPMASS=313.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-Anisic acid (delta mass: 162.0503 Da; putative annotation: N/A; putative formula: C10H10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.30.WWC1_neg:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350442 SCANS=28903 85.030098 62.0 93.034103 258.0 94.0373 54.0 101.024696 82.0 107.050697 172.0 109.030197 59.0 113.023201 40.0 121.029503 60.0 123.044502 47.0 133.026398 47.0 136.039505 74.0 151.039093 195.0 153.021194 65.0 154.049698 108.0 313.052887 67.0 313.091095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350443 PEPMASS=615.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 256.0358 Da; putative annotation: N/A; putative formula: C8H17O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350443 SCANS=28904 58.338799 17.0 59.012402 22.0 72.991699 145.0 75.006302 21.0 75.100601 15.0 80.963501 19.0 82.183296 17.0 87.101097 19.0 107.048798 19.0 109.028397 39.0 121.673401 26.0 123.007401 142.0 123.043701 57.0 133.028397 85.0 135.0439 999.0 135.054504 25.0 136.046707 50.0 137.022995 26.0 151.038605 38.0 155.052094 18.0 161.009506 27.0 161.023193 838.0 162.026794 33.0 163.397293 16.0 178.026199 33.0 179.034103 339.0 197.0448 210.0 205.208405 18.0 237.055298 43.0 252.388901 24.0 255.029404 50.0 285.039703 24.0 300.209686 25.0 310.049103 21.0 338.15509 20.0 408.208008 21.0 408.596313 23.0 409.131714 25.0 442.263306 20.0 492.100403 19.0 503.562012 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350444 PEPMASS=245.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Quinic acid - 30.0 eV (delta mass: 53.9925 Da; putative annotation: N/A; putative formula: C3H2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350444 SCANS=28905 59.0144 503.0 61.989498 126.0 70.997597 81.0 71.050201 350.0 74.992203 55.0 83.0868 116.0 86.990601 149.0 87.006798 268.0 89.007698 151.0 91.053703 91.0 93.035004 339.0 95.050697 171.0 97.030701 141.0 99.0261 159.0 108.0196 133.0 109.065002 233.0 111.018799 269.0 111.046303 151.0 115.0214 394.0 123.043098 248.0 124.013298 107.0 125.042397 71.0 135.046005 334.0 138.033203 75.0 139.040298 953.0 141.002396 114.0 145.031601 365.0 145.038193 96.0 149.025101 78.0 150.036606 235.0 151.037994 118.0 153.055603 296.0 155.016403 99.0 155.070908 119.0 157.052597 80.0 167.081299 289.0 169.098206 62.0 171.012695 209.0 173.028702 210.0 173.075806 84.0 181.050705 322.0 185.093399 87.0 185.154495 282.0 193.054596 554.0 199.169495 630.0 213.019104 93.0 215.039001 187.0 245.046707 999.0 245.060501 100.0 245.102203 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350445 PEPMASS=471.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 130.0787 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350445 SCANS=28906 55.017899 151.0 57.033798 160.0 59.012798 399.0 69.0336 158.0 71.012604 187.0 72.992104 623.0 73.028603 999.0 75.007797 419.0 81.033699 173.0 83.013 255.0 83.049301 187.0 85.028503 321.0 87.007698 362.0 95.049202 190.0 97.028702 332.0 99.007797 274.0 99.044098 255.0 101.023697 324.0 107.0495 234.0 109.028603 182.0 111.008003 222.0 111.044197 206.0 113.0233 219.0 113.059998 143.0 115.039001 185.0 121.064499 145.0 123.043999 211.0 125.023697 256.0 125.060204 154.0 127.039299 205.0 135.044296 171.0 137.060196 189.0 139.0392 181.0 141.054703 152.0 147.0811 145.0 149.060196 183.0 151.039597 162.0 153.055405 173.0 161.060303 239.0 161.097397 181.0 165.055298 182.0 167.070404 181.0 173.060699 157.0 175.0755 163.0 177.091995 190.0 189.091797 147.0 219.878006 209.0 219.903793 488.0 303.129913 152.0 471.187988 572.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350446 PEPMASS=515.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 173.9942 Da; putative annotation: N/A; putative formula: C3H3N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350446 SCANS=28907 59.012798 44.0 71.012802 31.0 78.957901 74.0 87.007599 29.0 89.017097 28.0 89.023499 999.0 96.968399 66.0 101.023399 71.0 101.727699 29.0 110.177101 30.0 113.023201 51.0 119.033897 57.0 127.036697 30.0 128.034393 73.0 131.081802 46.0 161.044098 39.0 172.061005 87.0 172.984894 188.0 173.0569 49.0 173.103394 89.0 174.076508 161.0 179.055496 50.0 220.866394 32.0 221.065399 68.0 235.046799 41.0 349.052612 32.0 367.748413 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350447 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-HYDROXYBENZALDEHYDE (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350447 SCANS=28908 55.018902 12.0 59.013699 240.0 59.015598 14.0 71.013802 148.0 82.005997 28.0 87.008797 11.0 89.024399 97.0 90.998199 14.0 91.018898 60.0 92.026703 420.0 95.013802 128.0 101.024399 26.0 108.021698 382.0 113.024498 22.0 120.021797 162.0 121.029602 69.0 123.009003 17.0 134.988007 44.0 135.045395 10.0 136.016602 141.0 151.040207 105.0 158.951202 13.0 173.503296 19.0 178.977997 14.0 179.035004 999.0 179.054398 17.0 179.071198 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350448 PEPMASS=651.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 472.2069 Da; putative annotation: N/A; putative formula: C32H29N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350448 SCANS=28909 53.7831 79.0 59.012901 510.0 69.110298 88.0 71.0131 261.0 71.367401 88.0 78.472099 101.0 80.902702 93.0 85.0289 156.0 86.077904 111.0 87.483101 97.0 89.023903 425.0 91.890999 92.0 101.0242 326.0 109.953003 106.0 113.024399 426.0 119.034599 195.0 179.055801 173.0 196.215302 100.0 615.285828 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350449 PEPMASS=880.687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 701.631 Da; putative annotation: N/A; putative formula: C45H83NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350449 SCANS=28910 71.012497 67.0 89.023102 146.0 96.959 24.0 101.0233 83.0 113.023399 53.0 119.033997 92.0 131.033997 18.0 143.034103 36.0 161.044998 40.0 179.055496 110.0 672.631104 69.0 834.681396 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350450 PEPMASS=405.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 254.1522 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:10546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350450 SCANS=28911 59.013 792.0 59.054699 82.0 61.987598 163.0 62.322899 81.0 70.673103 81.0 71.0131 951.0 74.282204 80.0 84.094597 87.0 85.0289 115.0 86.356003 92.0 89.024002 999.0 89.655502 104.0 91.913002 96.0 92.985703 88.0 101.0242 525.0 101.7966 92.0 105.4991 95.0 113.0243 304.0 119.035004 266.0 123.219803 100.0 151.062607 95.0 189.402496 108.0 199.134003 155.0 249.411896 105.0 282.227814 121.0 301.449097 112.0 402.747192 118.0 405.213501 716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350451 PEPMASS=429.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 266.152 Da; putative annotation: N/A; putative formula: C15H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350451 SCANS=28912 55.210499 71.0 57.034 149.0 59.013302 999.0 59.207001 69.0 62.701099 69.0 65.703796 66.0 71.013496 521.0 73.028801 160.0 75.008301 217.0 78.334602 77.0 83.013397 99.0 83.049896 190.0 85.0075 111.0 85.029297 331.0 87.044899 327.0 89.024101 525.0 94.386597 100.0 97.065697 114.0 99.008904 79.0 99.045197 255.0 101.024101 459.0 111.045601 95.0 113.024498 215.0 113.061203 89.0 115.040199 146.0 119.035103 195.0 125.061096 242.0 125.097397 349.0 127.040001 86.0 135.081497 80.0 138.4189 80.0 141.092697 129.0 145.051697 108.0 159.103394 137.0 187.097702 799.0 187.149994 122.0 272.519104 90.0 381.334015 92.0 389.3367 90.0 429.206604 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350452 PEPMASS=297.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Probenecid (delta mass: 13.0321 Da; putative annotation: N/A; putative formula: CH3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_I:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350452 SCANS=28913 57.033901 49.0 59.013199 76.0 63.961601 494.0 64.969704 224.0 68.994904 239.0 79.9571 37.0 85.029404 171.0 96.959999 63.0 99.008698 57.0 112.985603 381.0 113.024803 180.0 121.065903 111.0 130.993103 49.0 139.113602 71.0 139.994095 295.0 141.001694 952.0 142.993393 70.0 164.075104 336.0 166.925095 47.0 167.108093 40.0 178.054901 51.0 180.990204 69.0 183.865906 42.0 188.997498 51.0 190.993607 42.0 192.992004 64.0 193.008804 39.0 196.043793 277.0 198.059601 827.0 198.075897 42.0 202.044205 39.0 211.098495 55.0 213.016998 67.0 216.992203 132.0 228.161606 42.0 228.989395 64.0 235.171799 145.0 236.998398 54.0 237.151398 74.0 240.107803 61.0 253.181 379.0 256.983185 330.0 276.991913 139.0 279.161194 78.0 284.098602 71.0 296.618103 186.0 296.99649 45.0 297.128906 505.0 297.172211 999.0 297.205688 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350453 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epitestosterone (delta mass: 40.0317 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4895:FRAG_VL_NEG:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350453 SCANS=28914 57.034 56.0 57.034199 57.0 59.012699 58.0 59.012901 135.0 59.0131 238.0 59.013401 332.0 59.013599 289.0 59.013802 169.0 59.014 54.0 71.013496 40.0 79.956703 69.0 79.957001 104.0 79.957397 99.0 79.957703 61.0 96.9589 71.0 96.959396 139.0 96.959801 210.0 96.960297 206.0 96.960701 129.0 96.961197 58.0 114.936096 38.0 119.049301 46.0 119.049896 71.0 119.050499 72.0 119.051102 46.0 183.008408 116.0 183.009506 378.0 183.010696 701.0 183.011902 999.0 183.013107 876.0 183.014206 535.0 183.015396 221.0 183.016602 58.0 184.012604 65.0 184.013794 129.0 184.014999 196.0 184.016098 189.0 184.017303 121.0 184.018494 59.0 185.006195 63.0 185.007401 99.0 185.008606 97.0 185.009796 61.0 197.026398 40.0 197.027695 55.0 197.029007 44.0 230.151993 40.0 230.153595 67.0 230.155304 81.0 230.156906 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350454 PEPMASS=465.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 283.9822 Da; putative annotation: N/A; putative formula: C12H12S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350454 SCANS=28915 52.760399 129.0 59.014 311.0 71.014503 538.0 73.030197 163.0 85.030403 167.0 89.024696 378.0 101.025002 434.0 111.021004 138.0 113.0252 160.0 151.004395 146.0 163.066193 166.0 189.043304 188.0 203.829193 134.0 222.969498 183.0 273.028595 252.0 275.008087 262.0 285.127411 510.0 301.019287 284.0 303.040405 220.0 303.135406 213.0 303.216614 264.0 419.04071 999.0 465.121002 883.0 465.270386 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350455 PEPMASS=519.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 326.2248 Da; putative annotation: N/A; putative formula: C22H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:4533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350455 SCANS=28916 57.0345 59.0 58.124901 55.0 58.9384 53.0 59.014 240.0 61.348 60.0 68.2705 59.0 71.013901 158.0 71.8106 60.0 72.993202 147.0 75.009003 93.0 78.849503 62.0 80.127602 52.0 83.638901 59.0 85.0298 182.0 87.008904 115.0 113.024696 207.0 131.035202 61.0 132.982605 63.0 184.508606 58.0 193.035599 172.0 227.424301 90.0 268.057404 53.0 339.892303 55.0 357.451691 56.0 448.050903 58.0 451.199799 60.0 519.258423 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350456 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 46.0574 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350456 SCANS=28917 51.260201 38.0 57.033199 120.0 58.241901 40.0 59.012402 251.0 62.4235 43.0 71.012398 373.0 72.991501 150.0 73.028 196.0 75.007301 579.0 84.019798 47.0 85.028 634.0 87.007301 169.0 89.022797 114.0 95.012604 92.0 97.016998 41.0 99.007202 70.0 106.803398 47.0 113.023003 743.0 114.026802 66.0 129.017303 57.0 146.461899 45.0 170.211197 46.0 191.1064 67.0 235.119507 56.0 345.154297 999.0 363.263489 52.0 367.123688 104.0 413.173004 147.0 413.218597 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350457 PEPMASS=239.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinolcarboxylic acid (delta mass: 70.0052 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350457 SCANS=28918 53.022301 46.0 54.066898 44.0 55.6506 43.0 57.033298 60.0 59.012501 130.0 59.1758 47.0 65.0019 378.0 68.996803 72.0 69.033203 70.0 71.319504 100.0 72.546501 54.0 81.033203 75.0 81.951897 48.0 83.012497 440.0 85.028099 97.0 89.002098 96.0 95.012604 71.0 95.049004 53.0 95.2099 49.0 96.958801 251.0 107.0485 93.0 109.028198 108.0 111.0075 59.0 111.080498 58.0 123.043503 182.0 125.023201 76.0 127.002403 58.0 133.028 88.0 133.064804 77.0 137.022903 89.0 137.059402 81.0 151.038696 259.0 151.0755 101.0 163.039398 91.0 165.018005 72.0 170.595398 63.0 177.017807 258.0 181.049606 118.0 195.028305 128.0 195.065598 158.0 195.102203 125.0 197.270294 55.0 200.244904 55.0 221.008499 489.0 239.019394 999.0 239.057297 147.0 239.092194 219.0 239.128098 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350458 PEPMASS=755.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 414.1546 Da; putative annotation: Massbank:PR309420 Benzyl alcohol + Hex-Hex; putative formula: C19H26O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E7_RE7_01_8381:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350458 SCANS=28919 84.906601 49.0 84.958 50.0 85.029404 70.0 85.130096 20.0 89.0252 53.0 97.075996 19.0 99.006302 97.0 101.026001 202.0 108.054001 48.0 109.889198 22.0 113.025398 164.0 115.046204 31.0 119.030098 130.0 121.331299 24.0 131.034195 134.0 137.095306 43.0 143.0392 52.0 146.025803 19.0 150.035706 49.0 152.571106 18.0 159.021698 73.0 161.044205 820.0 167.032898 55.0 179.057007 569.0 180.060593 42.0 180.806595 12.0 187.047104 43.0 205.035294 34.0 221.0681 999.0 223.066696 38.0 241.057205 44.0 263.05069 57.0 263.074097 200.0 283.648987 14.0 299.030792 30.0 323.093903 63.0 324.105103 34.0 339.125214 90.0 340.116089 39.0 357.955292 21.0 437.985107 38.0 524.203796 49.0 578.973572 25.0 596.949829 11.0 755.170593 20.0 755.237671 425.0 755.304871 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350459 PEPMASS=898.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 719.4261 Da; putative annotation: Spirosolane-15-keto-3-ol-3-O-diglycoside; putative formula: C39H61NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_21RF17250_NEG:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350459 SCANS=28920 71.012497 111.0 73.028099 16.0 85.028198 25.0 87.007401 13.0 89.023102 232.0 95.012398 11.0 99.007698 16.0 101.023201 131.0 103.038803 32.0 113.0233 143.0 119.033897 118.0 125.0233 23.0 131.033707 35.0 143.033798 64.0 149.044296 19.0 161.044907 51.0 163.060104 75.0 179.054901 45.0 205.070908 53.0 247.081696 13.0 508.34259 23.0 574.376709 17.0 706.414185 30.0 720.434814 231.0 852.47583 999.0 853.478271 30.0 898.490479 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350460 PEPMASS=249.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 71.0317 Da; putative annotation: N/A; putative formula: C3H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350460 SCANS=28921 71.023804 11.0 91.0289 61.0 106.039803 25.0 120.044601 10.0 120.055397 11.0 125.034401 24.0 134.034897 999.0 177.040894 15.0 178.024994 50.0 205.072495 221.0 249.062698 37.0 249.124207 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350461 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 124.0888 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350461 SCANS=28922 57.033501 391.0 59.012699 527.0 71.012901 149.0 72.991898 228.0 73.028397 250.0 75.0075 110.0 78.917801 67.0 83.049202 257.0 85.028397 166.0 87.007698 999.0 87.0438 67.0 95.049202 90.0 97.028 116.0 97.064697 212.0 99.043999 185.0 101.023102 94.0 109.064598 97.0 111.044098 107.0 111.080498 78.0 113.0233 91.0 113.059601 157.0 115.038902 93.0 123.044098 71.0 123.080704 72.0 125.059898 148.0 127.039299 181.0 127.075699 111.0 129.054703 140.0 137.059402 134.0 139.0755 137.0 141.055206 64.0 151.075607 90.0 151.111893 90.0 153.054703 87.0 153.091202 145.0 155.070099 77.0 195.102097 124.0 199.097 73.0 213.112701 175.0 218.881805 205.0 221.046005 90.0 239.091705 99.0 239.127594 144.0 241.107895 111.0 243.0867 122.0 257.102692 135.0 257.138885 118.0 283.117889 111.0 301.09201 378.0 301.129211 963.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350462 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 110.0365 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350462 SCANS=28923 50.1656 56.0 52.135502 51.0 55.017601 65.0 59.012501 999.0 71.012497 599.0 73.028099 202.0 82.360001 45.0 83.012299 53.0 84.419701 48.0 85.028099 161.0 89.023102 163.0 101.023102 310.0 109.028 59.0 111.0439 65.0 111.0802 100.0 113.023201 196.0 119.0336 120.0 123.043198 62.0 126.197899 48.0 157.086105 118.0 161.044296 170.0 185.080994 206.0 187.248398 45.0 191.879395 49.0 199.060501 201.0 225.984299 46.0 229.071396 365.0 319.102905 303.0 319.140015 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350463 PEPMASS=300.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 6-phosphate (delta mass: 42.0021 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350463 SCANS=28924 59.012402 53.0 89.0233 167.0 90.026604 13.0 96.958504 862.0 100.038696 28.0 101.023499 64.0 118.049797 136.0 119.033997 77.0 119.053596 15.0 124.0065 26.0 138.969498 384.0 159.076202 12.0 184.0625 40.0 186.024506 59.0 198.990402 999.0 264.0177 16.0 282.030792 288.0 300.040894 492.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350464 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 134.0363 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350464 SCANS=28925 56.450001 48.0 59.012501 562.0 60.326401 51.0 71.012398 298.0 72.991402 56.0 73.027901 126.0 79.956001 55.0 81.032501 57.0 83.012604 59.0 85.027901 98.0 88.964302 50.0 89.023003 253.0 93.033096 76.0 95.048897 88.0 101.023201 184.0 103.959602 53.0 108.577599 64.0 109.028297 67.0 109.064598 64.0 111.007202 62.0 113.022697 128.0 119.033096 54.0 119.048698 87.0 121.027496 64.0 121.064301 79.0 123.007004 122.0 123.080101 77.0 124.015099 72.0 125.023102 81.0 138.031006 134.0 145.853897 55.0 151.037994 81.0 151.074799 66.0 168.005203 88.0 168.041306 151.0 182.020905 101.0 183.028793 708.0 183.065704 271.0 255.087097 109.0 299.111115 87.0 327.075409 58.0 327.114807 67.0 345.08139 999.0 345.120789 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350465 PEPMASS=196.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350465 SCANS=28926 41.997398 21.0 59.0145 21.0 63.958302 18.0 64.304901 18.0 64.969299 21.0 67.016296 21.0 72.003502 21.0 73.029198 21.0 76.966103 21.0 79.953697 453.0 80.960899 222.0 81.1241 18.0 81.277397 18.0 81.536102 18.0 81.947701 21.0 83.009697 18.0 84.0037 18.0 87.0056 18.0 89.774902 18.0 90.391197 18.0 91.972099 18.0 95.011803 21.0 96.957397 42.0 105.026001 42.0 106.974998 42.0 108.019798 104.0 110.9505 21.0 118.029503 21.0 122.024902 464.0 123.026802 999.0 124.031097 21.0 127.930397 18.0 133.0224 62.0 134.022705 156.0 135.030106 42.0 136.036301 21.0 138.046799 174.0 139.024399 42.0 148.044907 21.0 150.052307 62.0 150.995499 21.0 153.000198 18.0 154.011902 18.0 154.9832 21.0 156.062805 18.0 156.537201 18.0 163.015701 18.0 178.085999 18.0 181.033295 62.0 196.047699 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350466 PEPMASS=367.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 174.031 Da; putative annotation: N/A; putative formula: C4H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:10924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350466 SCANS=28927 101.023399 26.0 157.014603 213.0 160.016907 44.0 163.040894 33.0 164.049393 11.0 171.030197 34.0 175.037399 46.0 181.042603 12.0 181.054199 70.0 185.130493 12.0 191.026596 24.0 193.049103 85.0 199.132797 25.0 205.051102 19.0 205.061203 25.0 208.045807 25.0 209.114502 69.0 223.056305 52.0 223.072098 13.0 227.223297 13.0 234.065399 27.0 249.091904 69.0 265.057587 99.0 279.061707 138.0 280.073792 138.0 286.184906 15.0 287.091309 425.0 291.06839 30.0 292.035797 163.0 293.04541 74.0 293.084686 89.0 305.161987 213.0 306.213501 15.0 307.062012 669.0 307.085785 30.0 307.188995 137.0 308.068787 999.0 309.061615 46.0 309.088989 138.0 324.07251 31.0 325.197205 47.0 331.208099 63.0 352.043488 98.0 352.064911 318.0 353.062805 49.0 367.085297 930.0 367.150299 50.0 367.163391 83.0 367.205902 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350467 PEPMASS=487.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 308.1466 Da; putative annotation: N/A; putative formula: C13H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350467 SCANS=28928 53.126701 71.0 59.012402 524.0 61.986801 244.0 65.089996 76.0 68.994301 717.0 71.012398 512.0 72.849899 74.0 73.027702 148.0 83.012299 93.0 85.027802 174.0 89.022903 679.0 101.023102 674.0 108.461098 82.0 112.9842 999.0 113.023102 168.0 119.033798 450.0 119.048302 94.0 146.990494 78.0 147.033096 97.0 161.043503 95.0 163.038696 168.0 179.054794 117.0 279.144287 164.0 289.373688 120.0 300.237701 86.0 300.373993 109.0 300.67691 93.0 359.646088 87.0 408.269012 107.0 410.186615 98.0 436.205597 92.0 441.197296 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350468 PEPMASS=219.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 130.0632 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_B10:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350468 SCANS=28929 57.033901 27.0 59.013199 999.0 61.0289 278.0 69.033997 30.0 71.013298 99.0 71.049698 31.0 72.992599 163.0 73.028999 83.0 75.008301 115.0 78.958702 119.0 81.034203 21.0 83.013496 30.0 83.049896 133.0 84.992599 25.0 85.029297 62.0 85.065498 40.0 87.008499 242.0 87.044701 49.0 89.024101 33.0 95.050201 55.0 97.029297 19.0 99.008499 26.0 99.045097 45.0 101.060898 44.0 103.003799 21.0 103.0401 56.0 111.008698 27.0 111.045097 20.0 112.987999 43.0 113.024597 40.0 113.060898 288.0 115.039902 41.0 127.040298 21.0 129.019394 357.0 129.028793 18.0 129.055801 40.0 129.092194 21.0 131.035095 20.0 139.076508 51.0 145.050705 97.0 157.014496 270.0 157.050598 48.0 157.087296 106.0 159.066101 22.0 189.113297 21.0 201.077698 38.0 201.113693 21.0 219.052002 87.0 219.088898 118.0 219.125305 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350469 PEPMASS=305.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 137.0481 Da; putative annotation: N/A; putative formula: C7H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350469 SCANS=28930 51.7384 23.0 52.444302 22.0 54.480301 26.0 56.874901 21.0 59.0126 23.0 59.898499 21.0 60.620899 24.0 64.723602 25.0 73.028297 42.0 82.028503 29.0 83.049004 28.0 87.007599 36.0 91.335297 25.0 99.044197 23.0 110.023598 27.0 113.058701 23.0 122.059998 41.0 124.039398 32.0 132.044296 22.0 136.039505 68.0 138.055099 999.0 146.960297 30.0 150.055298 26.0 174.091797 45.0 174.955093 34.0 190.0867 29.0 191.081497 26.0 215.274307 641.0 217.0979 66.0 217.134094 31.0 218.081497 33.0 218.118607 78.0 229.098099 58.0 233.093506 51.0 243.113907 68.0 261.088593 67.0 261.124512 211.0 287.103302 26.0 301.7034 83.0 305.081085 54.0 305.114594 480.0 305.149414 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350470 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 84.0572 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:2101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350470 SCANS=28931 51.194 39.0 57.033199 117.0 59.0126 323.0 68.597099 39.0 69.033203 44.0 69.634003 219.0 71.012604 77.0 71.048798 172.0 72.991699 75.0 73.028099 120.0 75.007599 206.0 83.048897 128.0 85.064598 162.0 96.777496 62.0 99.079903 59.0 101.059799 47.0 109.064598 71.0 111.043404 48.0 111.080002 61.0 129.054306 172.0 149.5569 40.0 155.070206 161.0 159.065308 69.0 171.101303 75.0 173.080704 544.0 189.112 158.0 197.080902 66.0 215.092407 268.0 215.128799 93.0 233.079605 43.0 233.102997 999.0 233.137207 805.0 233.157593 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350471 PEPMASS=492.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 343.127 Da; putative annotation: N/A; putative formula: C15H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:4663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350471 SCANS=28932 59.0131 211.0 59.013401 322.0 59.013599 314.0 59.013802 199.0 71.012901 282.0 71.013199 607.0 71.013496 958.0 71.013702 999.0 71.014 660.0 71.014297 330.0 72.008499 182.0 72.008797 282.0 72.009003 278.0 72.0093 178.0 72.992599 121.0 72.992897 171.0 72.993202 147.0 85.029198 159.0 85.029602 185.0 85.029999 131.0 89.023499 167.0 89.023903 349.0 89.0243 544.0 89.024696 549.0 89.025002 356.0 89.025398 174.0 93.034103 120.0 93.0345 156.0 93.034897 121.0 101.023804 210.0 101.0243 297.0 101.024803 257.0 101.025299 155.0 113.024498 139.0 119.049103 174.0 119.049698 293.0 119.050301 358.0 119.050903 264.0 119.051498 148.0 131.035294 125.0 149.045105 130.0 149.046005 136.0 163.039795 157.0 163.040802 144.0 180.064301 208.0 180.065399 384.0 180.066605 543.0 180.067703 469.0 180.068802 286.0 180.070007 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350472 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 352.1881 Da; putative annotation: N/A; putative formula: C19H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350472 SCANS=28933 59.013199 520.0 62.773201 102.0 66.4105 107.0 71.013298 435.0 73.029198 154.0 76.138603 123.0 80.447403 145.0 89.0242 999.0 96.394699 130.0 101.024399 559.0 110.401001 109.0 112.985802 605.0 113.024399 244.0 114.652397 121.0 131.035004 586.0 139.027206 121.0 149.045502 755.0 149.050797 109.0 150.440002 114.0 151.575302 115.0 154.740799 132.0 161.045898 132.0 173.039093 133.0 176.750305 117.0 190.928497 157.0 191.056198 373.0 207.971497 130.0 327.218109 214.0 339.653595 130.0 341.169891 128.0 349.200195 128.0 354.267487 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350473 PEPMASS=596.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 417.3084 Da; putative annotation: N/A; putative formula: C26H45NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350473 SCANS=28934 56.5126 57.0 57.547798 70.0 59.012501 786.0 61.739799 55.0 64.7295 51.0 65.735298 53.0 65.849899 51.0 71.012398 550.0 72.991699 126.0 73.027901 119.0 75.184998 52.0 75.466499 52.0 83.012398 174.0 85.027901 291.0 87.007401 97.0 89.022903 499.0 91.7976 99.0 95.188904 60.0 101.016899 94.0 101.023102 999.0 106.171799 55.0 113.023102 246.0 119.033501 224.0 121.689796 59.0 121.764702 73.0 243.2258 71.0 331.807312 59.0 434.308197 105.0 505.567505 98.0 549.000488 67.0 587.234314 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350474 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 184.1101 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350474 SCANS=28935 57.033699 320.0 59.012699 662.0 64.479103 89.0 67.017998 85.0 67.491096 95.0 68.452797 103.0 71.012802 211.0 72.991997 209.0 73.028397 440.0 75.007896 254.0 80.963699 122.0 83.0495 145.0 85.028397 231.0 87.007698 999.0 87.044098 163.0 89.023102 199.0 97.028503 179.0 97.064697 264.0 97.161697 97.0 99.044502 236.0 101.023399 157.0 103.002502 115.0 111.044296 151.0 113.023102 120.0 113.059998 174.0 125.060097 145.0 127.039597 195.0 129.054794 176.0 141.054504 107.0 143.071106 156.0 145.049896 106.0 157.048294 110.0 159.065399 102.0 160.841599 233.0 162.838303 93.0 197.080994 151.0 201.112396 100.0 203.158707 96.0 211.818604 108.0 224.641495 111.0 224.663605 130.0 303.143402 118.0 361.100586 124.0 361.146515 460.0 361.190887 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350475 PEPMASS=491.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose; LC-tDDA; CE40 (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1004:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350475 SCANS=28936 71.013802 37.0 73.029503 11.0 83.013802 16.0 85.029503 14.0 89.024399 48.0 101.024498 43.0 113.024498 35.0 119.035202 11.0 121.029503 567.0 121.037102 14.0 135.045197 23.0 143.035202 12.0 151.040207 17.0 159.029602 11.0 159.045197 13.0 161.024506 136.0 161.045502 67.0 173.495407 15.0 173.504303 22.0 176.047897 124.0 179.035004 205.0 179.056 41.0 191.071396 62.0 194.058502 372.0 202.078796 261.0 202.095795 68.0 202.100601 35.0 202.106796 13.0 202.113403 11.0 209.082001 999.0 209.092896 15.0 209.099899 14.0 283.155914 10.0 323.098389 109.0 329.139709 17.0 445.135406 116.0 445.171814 118.0 491.176605 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350476 PEPMASS=682.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 341.123 Da; putative annotation: N/A; putative formula: C17H20N5O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350476 SCANS=28937 51.992199 93.0 52.877899 97.0 62.600899 100.0 64.482101 130.0 70.886803 122.0 101.024597 368.0 105.019096 293.0 119.304298 130.0 141.314102 126.0 143.035004 169.0 153.612503 117.0 161.045502 999.0 177.041 271.0 179.056702 223.0 190.375397 121.0 263.076691 174.0 341.108704 126.0 359.330414 127.0 383.119385 440.0 409.799988 126.0 425.131805 283.0 452.602814 145.0 539.136719 611.0 647.565918 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350477 PEPMASS=878.586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 717.5401 Da; putative annotation: N/A; putative formula: C40H71N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350477 SCANS=28938 61.986801 338.0 71.012299 822.0 72.697899 46.0 73.028 77.0 85.027802 84.0 87.007004 75.0 89.023003 686.0 91.922897 79.0 91.928001 121.0 97.027901 68.0 101.022903 559.0 104.0187 45.0 105.0709 45.0 112.983902 86.0 113.023003 356.0 119.0336 90.0 119.945999 47.0 143.034103 65.0 154.099396 54.0 161.044006 62.0 434.568207 60.0 508.475006 97.0 832.577515 999.0 833.587524 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350478 PEPMASS=499.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 318.0958 Da; putative annotation: N/A; putative formula: C14H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350478 SCANS=28939 59.012901 842.0 71.013 665.0 72.992203 345.0 73.028603 378.0 75.007797 550.0 81.033699 154.0 83.013 204.0 85.028503 697.0 87.007797 427.0 89.023598 266.0 95.0131 176.0 96.959297 999.0 98.983803 127.0 99.007698 259.0 99.044296 275.0 100.670097 118.0 101.023598 521.0 103.002602 152.0 104.857697 118.0 109.028099 182.0 109.388802 126.0 113.023499 544.0 115.039101 122.0 127.039497 389.0 129.0186 215.0 160.236694 146.0 163.060593 182.0 220.4814 450.0 247.158905 121.0 381.138885 179.0 444.927307 131.0 499.167511 675.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350479 PEPMASS=459.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 278.1384 Da; putative annotation: N/A; putative formula: C13H18N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d-14:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350479 SCANS=28940 52.3974 28.0 55.017601 316.0 56.381599 32.0 59.012402 109.0 71.012497 352.0 71.018898 30.0 72.991898 43.0 73.028099 175.0 75.007599 89.0 83.012497 999.0 84.763397 31.0 85.028099 84.0 87.043999 80.0 89.023201 71.0 95.012398 48.0 97.027702 31.0 99.007698 44.0 101.023201 262.0 110.000099 38.0 113.023399 211.0 117.054497 489.0 125.023499 72.0 128.0345 53.0 151.025406 79.0 157.050095 87.0 159.065399 874.0 163.060104 83.0 181.071198 145.0 284.977692 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350480 PEPMASS=277.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 108.0059 Da; putative annotation: N/A; putative formula: C2H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089739:POOL-_1:scan:7269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350480 SCANS=28941 57.698399 16.0 59.013699 81.0 63.207199 14.0 65.874397 16.0 71.013901 19.0 72.992699 21.0 78.959396 24.0 79.956802 16.0 80.8666 20.0 84.022102 49.0 87.045403 17.0 95.050003 34.0 97.066299 49.0 99.045502 15.0 107.050301 47.0 109.0662 209.0 120.492798 19.0 125.024696 23.0 125.061203 81.0 127.076897 185.0 135.044998 27.0 153.057205 84.0 169.0504 55.0 171.068497 37.0 197.047394 254.0 215.0578 85.0 241.036102 75.0 259.048492 999.0 259.083893 22.0 277.054901 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350481 PEPMASS=915.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 736.3714 Da; putative annotation: N/A; putative formula: C38H53N6O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350481 SCANS=28942 58.858601 22.0 59.014198 999.0 61.584999 22.0 71.014397 92.0 73.0299 56.0 83.014603 26.0 85.030602 26.0 89.024696 46.0 101.025299 129.0 113.025497 68.0 148.119904 23.0 161.045502 112.0 209.1548 46.0 273.001892 24.0 353.195496 78.0 371.209503 300.0 413.217499 100.0 416.248413 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350482 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350482 SCANS=28943 57.033501 34.0 59.012798 999.0 69.033501 42.0 71.012604 32.0 71.049103 142.0 73.028397 99.0 78.958 32.0 79.956299 115.0 80.964104 108.0 83.049103 129.0 87.026398 26.0 92.973801 138.0 96.9589 64.0 97.028397 144.0 99.080597 52.0 101.059799 37.0 111.080597 27.0 112.936302 47.0 115.038902 122.0 123.080498 46.0 125.0961 222.0 127.0755 30.0 127.1119 55.0 129.091095 320.0 137.096298 28.0 139.112106 89.0 141.090897 57.0 145.049698 31.0 151.075302 25.0 157.063995 54.0 157.123596 26.0 159.044098 26.0 165.0914 240.0 165.127396 124.0 167.106995 167.0 169.085999 98.0 173.060303 73.0 183.101807 109.0 183.138199 82.0 201.053802 68.0 201.091705 64.0 201.112701 74.0 201.129395 28.0 209.081207 160.0 213.075394 37.0 227.091599 29.0 245.010605 67.0 245.047607 104.0 245.100296 63.0 245.139404 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350483 PEPMASS=253.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 28.0144 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:3639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350483 SCANS=28944 65.012901 155.0 66.008202 256.0 82.039703 97.0 95.003502 63.0 105.044601 58.0 106.039703 999.0 107.035301 267.0 107.043198 276.0 108.989304 124.0 116.9944 158.0 118.039398 65.0 120.054901 61.0 121.050598 150.0 130.039703 62.0 131.035202 145.0 133.050903 76.0 142.039398 63.0 143.044006 57.0 144.055496 79.0 145.050201 103.0 154.835403 57.0 157.050201 70.0 159.066299 65.0 160.061401 73.0 166.992203 126.0 169.049698 65.0 171.066696 145.0 172.062302 70.0 183.067902 59.0 184.061798 81.0 184.087494 79.0 187.073395 185.0 188.076294 182.0 198.078995 74.0 204.9879 89.0 210.077301 64.0 211.0793 185.0 211.100204 70.0 212.094299 141.0 212.997101 115.0 225.090897 69.0 226.088806 237.0 226.110901 160.0 232.984406 376.0 233.004196 95.0 233.023804 62.0 252.973801 101.0 253.005005 468.0 253.100494 304.0 253.121399 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350484 PEPMASS=429.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 236.1803 Da; putative annotation: N/A; putative formula: C14H25N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:10454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350484 SCANS=28945 50.116901 67.0 55.291698 74.0 57.0345 187.0 59.013599 756.0 65.842102 81.0 71.013496 542.0 72.992897 276.0 73.029297 91.0 75.008598 737.0 80.711502 69.0 85.029198 823.0 87.008598 298.0 87.045097 95.0 89.024101 161.0 91.733597 75.0 99.008797 133.0 99.925201 79.0 100.933403 270.0 103.003304 154.0 105.851799 81.0 113.016602 83.0 113.0242 999.0 115.0037 103.0 116.9282 297.0 118.944099 90.0 131.034698 169.0 149.336502 147.0 157.014008 147.0 175.024902 179.0 177.834106 74.0 191.144699 94.0 193.036407 186.0 193.484695 75.0 253.145004 629.0 253.180695 274.0 292.628387 92.0 299.141296 90.0 367.208099 100.0 429.177887 908.0 429.230896 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350485 PEPMASS=589.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucosamine 1-phosphate (delta mass: 331.1997 Da; putative annotation: N/A; putative formula: C16H29NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_MINUS_NEG:scan:2531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350485 SCANS=28946 65.4711 52.0 78.959 418.0 96.969498 35.0 130.087601 16.0 240.028 26.0 258.038513 163.0 282.037903 33.0 410.157501 94.0 419.107513 70.0 428.163696 19.0 461.118195 30.0 589.114929 18.0 589.237915 999.0 589.348206 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350486 PEPMASS=223.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIMETHOXYBENZOIC ACID"" (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350486 SCANS=28947 55.917198 53.0 59.012501 165.0 63.790001 56.0 63.964401 60.0 65.001701 72.0 67.017403 105.0 68.996803 642.0 69.029701 77.0 69.033203 815.0 70.321404 148.0 70.324997 139.0 80.963799 62.0 81.032997 81.0 93.033096 169.0 101.023102 490.0 107.048599 253.0 119.0485 227.0 121.027702 297.0 122.035797 164.0 123.043602 114.0 127.038696 102.0 134.036194 76.0 135.043594 651.0 137.023102 117.0 137.059402 999.0 147.043701 235.0 149.022903 190.0 151.0383 114.0 163.039001 150.0 164.046707 75.0 165.017807 68.0 179.033798 826.0 179.070007 319.0 181.048798 71.0 191.033096 77.0 193.013596 118.0 195.064896 120.0 204.213501 58.0 208.036606 87.0 223.024902 380.0 223.060104 823.0 223.096207 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350487 PEPMASS=384.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 89.1529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_F4:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350487 SCANS=28948 53.782398 33.0 61.139 32.0 62.917099 32.0 65.556198 31.0 71.5672 30.0 72.278503 38.0 77.147102 32.0 80.084198 30.0 82.442497 33.0 83.049896 766.0 83.593002 28.0 90.494301 31.0 92.194702 33.0 93.034401 386.0 95.0504 36.0 100.2491 38.0 102.056 999.0 117.178101 34.0 126.967003 34.0 185.401001 35.0 189.092407 444.0 201.092697 43.0 235.134598 338.0 295.134888 67.0 341.1763 539.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350488 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 271.1533 Da; putative annotation: N/A; putative formula: C12H21N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_El2243_12:scan:4260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350488 SCANS=28949 68.994698 17.0 71.024002 186.0 74.023598 385.0 85.039597 15.0 88.039299 10.0 111.018898 32.0 112.026604 16.0 112.984497 66.0 130.086304 24.0 143.117798 59.0 146.059998 52.0 152.070496 26.0 153.102295 20.0 160.075104 10.0 163.086594 406.0 164.071304 16.0 164.089493 13.0 169.097198 73.0 183.113098 10.0 186.123901 36.0 187.107803 92.0 200.139603 112.0 203.081497 29.0 209.0923 19.0 220.1082 19.0 221.092102 20.0 234.1241 20.0 255.146103 23.0 271.167511 10.0 272.176392 29.0 316.16571 23.0 329.197693 20.0 330.180511 15.0 347.208191 91.0 391.150604 14.0 391.197815 999.0 392.201111 105.0 435.22641 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350489 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 76.0306 Da; putative annotation: N/A; putative formula: H5N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:Wash_post_sample48_Neg:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350489 SCANS=28950 75.088097 24.0 76.777397 29.0 80.239601 28.0 88.477898 26.0 92.561302 32.0 92.994598 125.0 93.032898 156.0 95.049004 59.0 108.020798 30.0 111.0261 29.0 119.048798 157.0 139.039398 89.0 142.991394 292.0 146.060394 65.0 151.315903 29.0 155.060898 40.0 156.044693 123.0 156.056793 46.0 157.065201 39.0 162.997696 178.0 169.065796 54.0 171.080795 80.0 182.0728 99.0 183.030594 45.0 183.055496 999.0 183.079605 250.0 184.052094 43.0 197.059799 52.0 198.067505 160.0 199.075699 875.0 199.092697 60.0 227.071396 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350490 PEPMASS=691.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 498.2257 Da; putative annotation: N/A; putative formula: C23H31N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350490 SCANS=28951 59.012798 423.0 61.987301 72.0 68.5905 75.0 71.012802 752.0 72.016296 70.0 72.992104 401.0 73.028397 103.0 75.007698 243.0 80.964104 272.0 85.028503 549.0 87.007698 202.0 89.023399 197.0 91.943901 69.0 94.979698 80.0 99.007698 112.0 101.023399 92.0 103.0784 83.0 105.018402 64.0 111.080399 64.0 113.023499 999.0 114.026802 97.0 114.932999 70.0 116.927597 114.0 125.096397 94.0 139.0755 166.0 141.091507 114.0 147.029205 278.0 152.985504 81.0 155.106995 129.0 157.086395 225.0 164.985794 135.0 171.102203 400.0 175.024399 92.0 186.113098 60.0 201.112595 165.0 215.128296 96.0 217.107895 101.0 225.007004 308.0 253.092697 125.0 255.218796 68.0 255.2332 754.0 256.236298 175.0 299.044312 216.0 303.507904 87.0 555.285522 872.0 556.289978 272.0 616.875671 63.0 689.469604 138.0 690.415527 85.0 690.47937 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350491 PEPMASS=564.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 327.1228 Da; putative annotation: N/A; putative formula: C18H21N3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H1:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350491 SCANS=28952 57.180199 49.0 57.2355 45.0 59.013 370.0 60.9062 54.0 64.138199 57.0 68.163803 58.0 71.013496 196.0 73.028702 94.0 81.794601 54.0 85.029198 128.0 89.024399 210.0 92.919098 56.0 101.024498 177.0 111.684402 51.0 117.330803 66.0 131.141098 61.0 151.052902 62.0 152.011307 60.0 167.035797 179.0 176.012299 78.0 177.019302 131.0 191.0354 129.0 192.040405 86.0 193.051407 121.0 206.383698 65.0 207.066605 66.0 286.628387 73.0 344.128387 86.0 345.134491 90.0 359.149902 444.0 387.108185 645.0 402.132294 999.0 408.74881 83.0 469.28479 73.0 495.892487 77.0 521.204773 351.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350492 PEPMASS=246.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 79.9547 Da; putative annotation: N/A; putative formula: O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350492 SCANS=28953 52.765301 12.0 59.012402 92.0 72.991402 18.0 73.027397 13.0 73.9813 18.0 74.022903 17.0 78.957298 24.0 79.955399 30.0 80.963203 41.0 87.043297 13.0 89.022797 602.0 96.958504 22.0 96.9673 25.0 103.918098 15.0 117.036301 15.0 121.027603 15.0 123.043297 999.0 124.046303 37.0 125.069901 14.0 128.0159 13.0 128.946701 30.0 134.045395 890.0 135.029205 16.0 135.043396 21.0 143.969101 17.0 145.9487 14.0 148.060699 13.0 163.959702 32.0 164.954697 21.0 165.015305 34.0 165.072296 35.0 165.955093 25.0 167.033493 94.0 167.069 74.0 174.990204 48.0 184.974899 103.0 186.870804 27.0 186.990601 311.0 187.959595 31.0 203.000702 145.0 204.882706 14.0 205.001099 230.0 205.970093 75.0 214.999603 29.0 220.077499 48.0 246.941696 23.0 246.988403 541.0 247.013504 176.0 247.072693 21.0 247.169098 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350493 PEPMASS=599.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:8733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350493 SCANS=28954 50.737099 98.0 57.117599 99.0 59.630402 107.0 62.487999 116.0 63.1819 94.0 65.881302 106.0 66.989601 104.0 74.007301 108.0 81.933197 105.0 97.0186 108.0 113.122002 149.0 134.451797 107.0 136.0923 113.0 136.378799 102.0 151.003601 293.0 176.077606 118.0 178.998703 143.0 204.807693 132.0 211.720398 124.0 218.377304 130.0 228.067596 112.0 251.268005 138.0 255.029907 150.0 273.707397 135.0 285.04361 135.0 300.027588 999.0 301.033691 657.0 310.908905 136.0 360.549896 123.0 417.199402 118.0 417.22699 122.0 437.62619 112.0 459.083313 123.0 463.089508 178.0 543.664185 122.0 548.046204 152.0 562.856384 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350494 PEPMASS=744.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 563.3436 Da; putative annotation: N/A; putative formula: C35H49NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_2c:scan:6324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350494 SCANS=28955 59.0126 463.0 71.012497 194.0 73.028099 165.0 78.957703 128.0 79.9561 142.0 80.963799 467.0 83.012604 100.0 85.028198 151.0 89.023003 233.0 96.968399 60.0 97.028198 105.0 99.9245 79.0 100.932297 114.0 101.023102 344.0 112.039001 76.0 113.023003 265.0 115.919403 142.0 116.9272 999.0 117.927299 94.0 119.033699 92.0 125.927597 62.0 141.958893 92.0 142.049896 105.0 154.049698 124.0 161.044098 198.0 163.059998 79.0 164.893799 66.0 179.054703 70.0 205.070404 459.0 205.9207 91.0 255.231903 88.0 281.247101 65.0 284.596985 76.0 302.650604 189.0 309.315613 124.0 350.235413 214.0 351.23819 123.0 352.230011 74.0 360.255188 84.0 364.251312 132.0 376.250885 100.0 378.265411 202.0 379.269592 85.0 390.171814 81.0 410.361694 229.0 510.180511 133.0 626.420471 73.0 642.475525 90.0 644.433289 93.0 744.415283 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350495 PEPMASS=656.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ergothioneine (delta mass: 428.3297 Da; putative annotation: N/A; putative formula: C28H44O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P5_NEG:scan:6298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350495 SCANS=28956 57.9744 724.0 64.017799 24.0 65.408302 14.0 71.9897 20.0 72.664902 15.0 79.490501 14.0 89.1651 17.0 91.029198 15.0 93.044601 21.0 98.005699 999.0 98.612999 14.0 99.906197 14.0 108.690903 18.0 111.000702 65.0 113.016296 41.0 124.008598 181.0 125.016403 739.0 137.034195 28.0 140.003494 42.0 141.011505 177.0 159.475601 16.0 168.991501 30.0 169.0065 830.0 177.003799 14.0 228.080994 72.0 267.653992 16.0 483.722412 20.0 494.93219 19.0 517.322571 19.0 533.319885 49.0 535.336304 29.0 551.331177 43.0 579.32489 59.0 603.691528 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350496 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxybenzoic acid (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350496 SCANS=28957 59.012402 71.0 61.827599 20.0 62.6134 15.0 66.033401 43.0 73.256203 16.0 93.028198 16.0 93.032997 536.0 94.0364 807.0 94.979202 195.0 95.060204 33.0 96.113197 18.0 100.932098 337.0 107.500198 19.0 114.947701 104.0 115.912697 20.0 115.919197 867.0 116.927002 246.0 121.028297 20.0 123.044197 35.0 134.036102 83.0 135.043701 27.0 136.041306 120.0 136.051407 47.0 137.0224 26.0 149.042007 21.0 149.060196 36.0 150.018204 20.0 150.054901 136.0 151.040298 31.0 151.058197 999.0 160.507095 18.0 164.894394 228.0 176.893997 167.0 180.028595 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350497 PEPMASS=315.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 149.9989 Da; putative annotation: N/A; putative formula: C4H6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350497 SCANS=28958 55.0187 66.0 57.034302 75.0 59.013401 85.0 67.644501 24.0 69.034302 75.0 71.014 51.0 72.992798 73.0 72.997101 24.0 73.029404 61.0 75.008499 999.0 75.013702 32.0 79.957603 48.0 80.965103 60.0 83.013603 74.0 83.050003 35.0 85.029701 61.0 87.008698 56.0 95.050003 33.0 96.959801 964.0 97.029297 107.0 97.065903 34.0 99.008904 43.0 100.016403 53.0 109.065804 38.0 111.045097 46.0 113.024498 65.0 115.039497 106.0 116.145302 26.0 121.066002 44.0 123.0811 56.0 125.060097 34.0 127.040001 40.0 135.080597 44.0 137.061005 51.0 139.076599 46.0 141.019196 43.0 147.080994 53.0 153.055496 29.0 165.091797 90.0 167.001907 105.0 173.045197 30.0 189.554993 28.0 191.071396 47.0 191.108093 33.0 211.0289 50.0 225.007599 69.0 235.082504 401.0 239.026199 31.0 257.03421 387.0 289.017212 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350498 PEPMASS=463.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 314.1729 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350498 SCANS=28959 59.013199 104.0 71.013397 135.0 73.029099 27.0 85.029297 33.0 87.008598 13.0 89.0242 258.0 99.008698 66.0 101.024399 157.0 113.024597 44.0 119.035103 41.0 123.045303 32.0 125.024399 24.0 131.034897 44.0 143.034698 12.0 149.045502 184.0 161.045807 44.0 191.056305 47.0 221.066406 15.0 241.072006 170.0 251.077698 28.0 293.087891 16.0 331.176697 72.0 403.124908 17.0 463.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350499 PEPMASS=475.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 296.0911 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350499 SCANS=28960 55.018101 26.0 57.033798 25.0 58.005199 26.0 59.013199 520.0 69.034103 15.0 71.013397 472.0 72.992599 36.0 73.028999 160.0 83.013603 134.0 85.024002 16.0 85.029198 267.0 86.000702 12.0 87.008499 14.0 89.024002 34.0 91.018898 36.0 95.013702 31.0 97.029503 17.0 99.008797 65.0 101.024399 361.0 103.039902 21.0 113.024498 138.0 125.024597 25.0 135.009399 42.0 143.034607 12.0 159.029694 21.0 161.045593 95.0 163.061707 23.0 167.035004 90.0 269.103088 522.0 415.161011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350500 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Amino-3-fluorobenzoic acid (delta mass: 89.0501 Da; putative annotation: N/A; putative formula: C2H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I48:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350500 SCANS=28961 59.014301 217.0 71.0158 17.0 79.957802 95.0 82.029099 37.0 84.009399 162.0 88.040901 76.0 97.040001 80.0 124.039597 208.0 125.0354 920.0 137.0354 95.0 139.025101 42.0 151.052094 136.0 152.059204 492.0 153.065903 999.0 153.078201 69.0 165.065796 759.0 178.074203 162.0 179.082306 419.0 182.084 238.0 199.067795 114.0 242.997101 31.0 243.082703 323.0 243.171097 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350501 PEPMASS=1355.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gingerglycolipid B (delta mass: 678.3756 Da; putative annotation: N/A; putative formula: C44H56O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_13:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350501 SCANS=28962 71.012299 154.0 73.027496 17.0 76.013298 15.0 85.027901 25.0 87.007301 23.0 89.0177 17.0 89.022697 147.0 101.022697 188.0 113.022797 98.0 119.0336 33.0 125.022697 39.0 132.025696 15.0 143.0336 29.0 179.053894 36.0 235.081406 123.0 267.879608 21.0 279.231415 840.0 305.088196 17.0 397.132996 999.0 415.142914 306.0 513.229919 21.0 677.37323 85.0 856.189026 19.0 1130.870239 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350502 PEPMASS=519.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 178.0491 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096976_n:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350502 SCANS=28963 59.012299 113.0 66.681 107.0 71.012398 137.0 73.027802 101.0 75.007301 296.0 89.022903 202.0 96.958801 999.0 101.023102 208.0 103.321297 92.0 113.023499 185.0 129.018097 122.0 132.765793 83.0 161.044601 90.0 161.521103 86.0 163.437607 96.0 176.899002 106.0 177.039505 95.0 221.066895 114.0 294.49469 94.0 313.898499 112.0 336.829102 93.0 462.308289 99.0 519.15741 375.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350503 PEPMASS=309.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:8_CMA2:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350503 SCANS=28964 51.992001 27.0 57.1712 28.0 59.837101 30.0 62.125198 29.0 78.610397 27.0 88.597702 27.0 101.038696 310.0 117.033501 52.0 119.049202 999.0 119.058998 54.0 128.880295 46.0 189.019196 433.0 189.038101 25.0 204.9897 67.0 221.095901 34.0 224.954697 71.0 265.086212 68.0 309.075287 174.0 309.172302 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350504 PEPMASS=383.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 192.0423 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:7927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350504 SCANS=28965 56.572201 61.0 57.033901 77.0 58.432301 57.0 58.655602 57.0 59.995499 70.0 66.333298 57.0 77.815697 56.0 83.013496 88.0 85.029099 999.0 90.947403 63.0 100.327202 69.0 101.0243 82.0 101.837303 62.0 111.008797 104.0 119.050201 411.0 120.680397 72.0 124.313499 58.0 125.024597 102.0 127.357903 68.0 128.002808 74.0 132.315399 75.0 141.747101 63.0 144.2771 64.0 158.524796 67.0 163.040497 111.0 169.014297 198.0 175.039795 136.0 176.047699 70.0 177.0186 74.0 191.034805 90.0 198.792801 60.0 205.014297 647.0 205.0354 300.0 206.021805 113.0 207.029694 136.0 233.009506 69.0 237.061707 134.0 238.012299 145.0 248.032501 82.0 268.608398 62.0 275.020599 178.0 279.051208 80.0 292.023407 81.0 295.081909 206.0 307.045685 298.0 311.502289 65.0 314.2341 58.0 339.072815 486.0 340.075287 180.0 383.062592 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350505 PEPMASS=381.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 190.0842 Da; putative annotation: N/A; putative formula: C8H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350505 SCANS=28966 56.809299 83.0 57.0336 188.0 59.012901 488.0 61.943501 77.0 69.0336 161.0 71.012901 674.0 72.991997 201.0 73.028397 271.0 74.480499 77.0 75.007698 278.0 83.012802 200.0 84.020599 88.0 85.028503 999.0 87.007698 491.0 87.043999 139.0 89.023399 119.0 95.012901 159.0 97.028397 163.0 99.0075 303.0 99.044098 275.0 101.0233 338.0 103.002602 129.0 109.028503 205.0 111.044296 118.0 112.015404 124.0 113.023201 362.0 115.038696 109.0 125.023804 90.0 125.872299 112.0 127.038696 169.0 133.129898 96.0 149.554703 89.0 159.064804 83.0 173.0448 161.0 191.090698 225.0 223.026596 283.0 305.365112 86.0 309.447693 94.0 345.165588 136.0 381.140411 593.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350506 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 338.2974 Da; putative annotation: N/A; putative formula: C25H38) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:4208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350506 SCANS=28967 57.034 268.0 58.005299 112.0 59.013199 889.0 61.987801 61.0 68.994904 91.0 71.013397 821.0 72.992699 163.0 73.028801 66.0 75.008598 61.0 78.958801 108.0 79.9571 60.0 85.029297 547.0 87.0448 330.0 88.040703 61.0 89.0242 142.0 92.042 104.0 92.995697 74.0 95.013901 202.0 97.065903 91.0 99.044998 156.0 99.926003 77.0 101.022102 294.0 102.053001 113.0 108.017097 53.0 108.449997 53.0 113.015701 999.0 116.916397 73.0 116.983498 96.0 126.927101 51.0 154.979599 64.0 180.979706 62.0 192.981598 84.0 202.247299 65.0 252.988007 119.0 264.987 80.0 266.985504 106.0 273.221802 116.0 279.232697 907.0 280.235687 90.0 290.986603 85.0 293.24939 176.0 299.238495 158.0 302.984985 139.0 321.242493 258.0 328.9823 84.0 340.983185 65.0 355.301605 99.0 426.983185 86.0 466.974701 85.0 487.344299 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350507 PEPMASS=562.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 221.0168 Da; putative annotation: N/A; putative formula: C6H7NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:6411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350507 SCANS=28968 61.984501 999.0 71.012497 54.0 89.025703 54.0 97.024002 54.0 101.022202 161.0 115.034897 54.0 119.033401 108.0 141.0103 54.0 142.053604 54.0 143.026794 161.0 160.059799 108.0 161.037399 822.0 164.2798 46.0 177.041397 54.0 179.051697 580.0 179.972397 46.0 180.691498 46.0 185.051193 46.0 192.5746 46.0 202.073807 46.0 203.123993 46.0 204.0103 46.0 205.079697 46.0 214.037003 46.0 221.063904 300.0 222.070206 46.0 223.063995 46.0 224.053696 46.0 231.056 46.0 239.025696 46.0 240.069794 46.0 241.701401 46.0 252.048492 46.0 262.298309 46.0 263.088715 215.0 281.094299 108.0 322.103912 54.0 341.112091 161.0 383.122589 669.0 384.063904 54.0 425.1315 315.0 443.157288 54.0 499.166107 54.0 502.175598 738.0 503.492889 46.0 525.793518 54.0 526.15448 46.0 544.135986 54.0 562.079712 54.0 562.319702 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350508 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 56.9736 Da; putative annotation: N/A; putative formula: CNP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:3891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350508 SCANS=28969 52.614601 50.0 56.140301 50.0 58.813301 63.0 61.9408 58.0 62.078499 63.0 62.7257 60.0 63.9212 60.0 64.344002 51.0 66.723503 57.0 70.453201 60.0 71.653999 57.0 73.986298 61.0 74.7761 64.0 76.334602 58.0 77.741501 59.0 77.787201 57.0 80.6007 61.0 82.330002 61.0 87.924797 101.0 92.211403 61.0 99.596901 61.0 100.389999 58.0 100.737099 60.0 102.635201 63.0 103.919998 94.0 105.893204 65.0 121.684898 58.0 133.315796 61.0 135.045105 101.0 144.592499 69.0 146.938599 91.0 147.594696 60.0 160.947098 69.0 163.039902 999.0 165.056 99.0 179.894897 74.0 191.035004 284.0 192.037796 83.0 208.268005 69.0 216.256607 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350509 PEPMASS=246.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-pyrubate - 30.0 eV (delta mass: 44.0108 Da; putative annotation: N/A; putative formula: C2H4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:5693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350509 SCANS=28970 50.6059 85.0 55.968601 66.0 57.066002 78.0 57.9137 70.0 61.012699 80.0 63.486599 74.0 63.6745 65.0 63.918098 69.0 64.775398 75.0 64.864304 74.0 67.535599 71.0 73.872803 73.0 75.505898 78.0 81.004601 83.0 91.912598 158.0 91.9151 111.0 97.153702 83.0 98.087502 80.0 101.799103 82.0 109.029099 95.0 111.008598 97.0 111.867302 81.0 123.801102 82.0 128.071594 97.0 130.087006 406.0 143.119598 82.0 150.9534 92.0 158.082108 331.0 174.076904 999.0 175.080505 121.0 195.210999 98.0 202.072296 205.0 216.316803 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350510 PEPMASS=535.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 84.0216 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E12:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350510 SCANS=28971 53.384102 50.0 59.013199 222.0 67.510201 53.0 71.013397 214.0 71.082397 52.0 71.207901 46.0 74.021004 50.0 74.256897 49.0 82.303299 56.0 89.024101 215.0 94.3685 66.0 101.0243 104.0 109.841698 55.0 113.024902 59.0 119.035103 74.0 160.053101 872.0 169.418503 58.0 175.076599 374.0 219.067093 250.0 355.119293 999.0 504.113892 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350511 PEPMASS=239.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_18:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350511 SCANS=28972 79.782097 17.0 110.954803 19.0 125.0327 19.0 135.140594 14.0 138.137802 16.0 159.094498 56.0 167.166107 46.0 177.056503 312.0 187.084503 45.0 193.034302 56.0 195.022095 999.0 196.874802 96.0 210.877899 18.0 221.063004 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350512 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 106.0634 Da; putative annotation: N/A; putative formula: C5H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_103:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350512 SCANS=28973 167.218903 15.0 177.034302 15.0 191.1147 15.0 203.114105 14.0 217.123993 55.0 221.164307 11.0 229.038101 14.0 233.081299 17.0 235.046295 45.0 243.246201 41.0 247.018906 40.0 251.050201 12.0 261.038208 75.0 263.007385 28.0 275.080902 18.0 277.263306 13.0 278.052307 16.0 279.116608 240.0 287.150391 16.0 291.073792 25.0 293.091614 21.0 295.246887 31.0 304.245697 19.0 305.114197 276.0 307.222412 22.0 309.110199 13.0 321.140808 43.0 322.205505 80.0 323.096313 999.0 324.360107 17.0 335.051392 27.0 339.188599 41.0 348.158508 20.0 349.049988 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350513 PEPMASS=239.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RESORCINOL MONOACETATE (delta mass: 88.0155 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350513 SCANS=28974 57.035301 40.0 58.0303 35.0 59.014301 264.0 61.987999 40.0 65.040398 22.0 67.020798 40.0 69.036003 25.0 81.033897 49.0 82.958397 35.0 83.014297 27.0 83.049004 63.0 85.029404 29.0 91.054497 34.0 97.029503 25.0 107.047997 31.0 109.030899 53.0 109.065697 311.0 111.007301 183.0 111.044098 27.0 113.025299 31.0 123.009003 125.0 123.043701 61.0 124.017197 49.0 125.057602 28.0 125.0672 21.0 127.038597 24.0 127.077698 24.0 135.044495 165.0 136.016998 39.0 136.0522 61.0 136.989105 25.0 137.023605 999.0 138.031097 177.0 143.108307 28.0 150.990295 41.0 151.039795 178.0 151.075394 134.0 152.044006 26.0 153.055206 948.0 161.009201 32.0 167.144806 41.0 171.064499 36.0 179.0336 951.0 179.089401 140.0 195.062195 29.0 195.073196 65.0 195.139801 44.0 197.044907 967.0 223.028107 28.0 239.053894 749.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350514 PEPMASS=293.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 123.1506 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350514 SCANS=28975 116.036201 55.0 127.108002 53.0 129.191895 75.0 145.203796 33.0 147.255798 38.0 159.113098 68.0 165.924103 16.0 170.030304 62.0 172.031006 35.0 175.046906 165.0 179.175598 111.0 188.066299 54.0 191.149307 229.0 192.393906 56.0 193.257401 29.0 197.196106 71.0 203.204803 82.0 205.315201 36.0 206.311493 30.0 207.184296 82.0 210.910706 60.0 217.074493 147.0 219.106796 51.0 221.142899 307.0 225.220505 114.0 231.263901 55.0 232.057693 196.0 233.028397 198.0 234.348099 154.0 235.176407 208.0 236.113495 318.0 249.174606 999.0 250.067093 127.0 251.170303 125.0 263.325287 54.0 265.427612 27.0 266.148987 111.0 270.267395 23.0 275.173492 416.0 277.173798 17.0 293.107208 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350515 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 40.1197 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096823_n:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350515 SCANS=28976 55.524502 160.0 57.033001 301.0 57.130699 157.0 58.306801 170.0 59.012299 663.0 71.012299 265.0 73.027901 328.0 78.57 201.0 83.048798 462.0 85.028198 557.0 87.007202 344.0 87.043602 653.0 89.023003 238.0 97.0644 233.0 99.043602 371.0 101.023102 359.0 101.059196 215.0 113.0233 314.0 113.059799 232.0 115.038597 332.0 119.551102 209.0 125.0597 336.0 139.075302 312.0 144.597794 193.0 153.110199 180.0 220.517502 221.0 335.221497 999.0 466.693512 218.0 511.218689 314.0 514.719421 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350516 PEPMASS=195.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANDELIC ACID (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350516 SCANS=28977 108.020302 25.0 130.991104 17.0 136.015305 999.0 137.018494 49.0 151.038803 78.0 180.005402 55.0 195.0289 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350517 PEPMASS=427.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 168.1134 Da; putative annotation: N/A; putative formula: C6H12N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-08022018-3:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350517 SCANS=28978 59.4328 91.0 72.879303 91.0 78.9618 91.0 80.098602 91.0 80.963898 91.0 84.051498 91.0 86.064301 91.0 87.058502 91.0 88.038597 182.0 94.064499 91.0 100.932701 91.0 102.054802 182.0 104.6856 91.0 112.076897 91.0 113.080399 91.0 123.032898 91.0 127.098 91.0 128.038696 636.0 128.660904 91.0 129.103195 182.0 129.792206 91.0 130.965698 91.0 132.045502 91.0 134.049896 91.0 135.042297 91.0 139.154602 91.0 141.094696 91.0 141.421906 91.0 145.045807 91.0 146.045502 272.0 150.052795 91.0 155.081406 91.0 157.226501 91.0 158.932205 91.0 164.041199 91.0 167.070908 91.0 167.633408 91.0 172.548996 91.0 173.094604 182.0 175.979797 91.0 181.100906 91.0 184.118805 91.0 185.108505 91.0 226.163895 182.0 227.130905 182.0 293.195801 182.0 298.1745 727.0 383.230011 182.0 427.224213 999.0 427.621094 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350518 PEPMASS=1341.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 676.1993 Da; putative annotation: N/A; putative formula: C37H32N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350518 SCANS=28979 95.012703 97.0 97.585999 53.0 101.022697 62.0 113.023399 999.0 138.101898 56.0 139.786697 50.0 161.044907 380.0 179.056 93.0 218.683594 313.0 282.134888 55.0 303.156189 92.0 410.034698 69.0 665.210083 60.0 914.349426 65.0 1295.419434 650.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350519 PEPMASS=344.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 115.0653 Da; putative annotation: N/A; putative formula: C4H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Nov_m12:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350519 SCANS=28980 59.008701 75.0 71.008499 59.0 72.988197 25.0 74.019699 29.0 78.954903 999.0 79.953102 144.0 80.961601 128.0 84.042297 27.0 85.0261 29.0 87.005997 88.0 87.053596 97.0 88.037697 372.0 88.985397 53.0 89.021698 219.0 96.959297 266.0 96.968697 581.0 102.055496 28.0 104.034698 25.0 107.035896 28.0 110.984398 227.0 111.007896 51.0 114.055199 53.0 115.0867 92.0 116.0709 72.0 124.0065 538.0 124.039299 26.0 126.002197 27.0 127.0504 47.0 128.034607 209.0 129.066193 150.0 130.086502 51.0 133.014404 75.0 134.046494 575.0 135.030197 84.0 145.061096 27.0 150.041504 128.0 151.025299 77.0 159.077194 55.0 164.070999 52.0 186.1241 81.0 190.0504 25.0 199.036407 44.0 209.021698 83.0 211.001205 67.0 245.114807 49.0 257.161011 25.0 259.022308 66.0 343.083588 59.0 343.162109 289.0 344.075409 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350520 PEPMASS=977.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 636.3951 Da; putative annotation: N/A; putative formula: C30H60N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G2_RG2_01_3005:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350520 SCANS=28981 101.022301 370.0 111.466904 188.0 111.914902 73.0 113.024803 39.0 114.0261 99.0 119.034103 457.0 131.031601 210.0 143.032898 277.0 159.031998 185.0 160.064194 83.0 161.050797 441.0 162.049194 151.0 179.056107 999.0 221.066803 647.0 222.070297 35.0 262.067902 256.0 263.07431 141.0 323.094391 188.0 353.082214 180.0 587.371521 164.0 929.485229 80.0 931.505981 745.0 932.468018 115.0 976.458679 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350521 PEPMASS=370.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 157.0739 Da; putative annotation: N/A; putative formula: C7H11NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:3994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350521 SCANS=28982 75.007599 19.0 81.549797 17.0 81.555 15.0 85.028297 11.0 86.023598 13.0 96.958801 34.0 110.023399 14.0 112.984497 33.0 113.023102 18.0 116.070297 39.0 130.086197 465.0 141.102005 29.0 143.117905 86.0 148.042496 23.0 152.070297 11.0 155.117706 31.0 165.102402 23.0 167.117203 18.0 169.097107 220.0 169.132996 17.0 173.092102 12.0 177.102097 17.0 187.107803 141.0 195.113007 74.0 203.082108 37.0 208.108902 11.0 216.595306 34.0 221.091995 147.0 238.118698 21.0 241.037796 19.0 253.082199 44.0 254.085007 18.0 282.218201 191.0 283.220215 14.0 308.197113 10.0 325.14151 11.0 326.207886 999.0 326.240906 20.0 327.211487 81.0 352.187286 72.0 369.131012 49.0 369.184387 51.0 369.225586 14.0 370.139709 31.0 370.195312 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350522 PEPMASS=279.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 85.9638 Da; putative annotation: N/A; putative formula: C2H-2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:7984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350522 SCANS=28983 53.005402 29.0 53.1301 31.0 53.454601 29.0 54.666698 33.0 57.9734 30.0 65.260201 34.0 67.167297 31.0 78.203598 30.0 99.008499 64.0 103.847 45.0 105.9664 36.0 109.0168 517.0 118.066101 52.0 118.939697 38.0 119.050201 70.0 127.597603 35.0 133.014206 94.0 145.029205 40.0 147.0448 99.0 161.024399 58.0 163.003998 56.0 163.039993 146.0 164.011795 49.0 164.071503 474.0 176.071396 71.0 177.055496 132.0 179.034897 50.0 191.035095 88.0 192.006104 62.0 193.050598 97.0 202.998398 80.0 205.014603 48.0 207.030396 54.0 216.922195 63.0 219.993607 29.0 220.001099 999.0 220.0112 71.0 221.004807 164.0 234.150208 61.0 234.932693 105.0 235.024902 71.0 236.071899 110.0 244.061295 240.0 279.014404 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350523 PEPMASS=342.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 117.0322 Da; putative annotation: N/A; putative formula: C6H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d0:scan:3745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350523 SCANS=28984 56.945 104.0 65.0131 355.0 66.008301 572.0 74.615097 137.0 90.0084 471.0 95.950897 120.0 102.107803 125.0 106.039803 999.0 107.035103 199.0 116.024399 128.0 117.019203 137.0 118.646599 126.0 125.313499 116.0 130.040405 194.0 131.035004 282.0 142.039902 153.0 143.035599 152.0 157.050598 268.0 167.035294 147.0 169.050995 217.0 181.050705 153.0 182.046906 261.0 184.0625 230.0 196.0634 141.0 207.421402 150.0 216.984604 175.0 220.065002 141.0 233.058304 164.0 234.078995 210.0 248.070297 152.0 249.087906 216.0 259.366486 127.0 261.091003 232.0 273.090302 252.0 274.088409 162.0 276.100311 153.0 288.101715 365.0 300.101196 244.0 302.101715 143.0 315.110291 423.0 342.124115 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350524 PEPMASS=437.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 268.0798 Da; putative annotation: N/A; putative formula: C12H17N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC3_neg:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350524 SCANS=28985 108.021599 47.0 109.030197 17.0 117.034897 18.0 121.029602 13.0 122.036903 115.0 123.044701 37.0 133.029205 10.0 136.016907 42.0 145.029007 73.0 146.035797 33.0 147.044693 26.0 148.051895 24.0 149.024399 28.0 150.031799 21.0 151.040497 62.0 161.024399 36.0 162.032196 197.0 163.037994 29.0 166.028107 10.0 176.048096 16.0 177.054794 41.0 180.042603 81.0 181.048401 22.0 190.026993 11.0 191.072006 11.0 192.042007 83.0 193.048996 14.0 195.066193 565.0 196.069901 50.0 207.066101 89.0 223.060593 51.0 225.075699 18.0 227.070694 30.0 235.061996 19.0 343.118713 103.0 344.121185 34.0 361.128387 68.0 362.132202 18.0 373.130005 25.0 389.124512 11.0 391.140015 999.0 392.143097 201.0 393.143799 34.0 435.223694 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350525 PEPMASS=130.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6-DIHYDROURACIL"" (delta mass: 17.0519 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:7:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350525 SCANS=28986 71.014 29.0 84.046204 51.0 85.030098 205.0 86.061798 999.0 87.045898 217.0 87.0653 24.0 88.0411 554.0 112.041801 596.0 113.025803 86.0 113.037498 16.0 113.045403 17.0 114.020699 18.0 130.0513 515.0 130.087708 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350526 PEPMASS=815.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 636.4726 Da; putative annotation: N/A; putative formula: C37H60N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G6_206:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350526 SCANS=28987 50.618599 46.0 51.090099 44.0 59.012901 284.0 59.249599 66.0 71.0131 406.0 71.675903 58.0 73.0289 121.0 76.144997 52.0 85.028999 192.0 89.023598 68.0 99.008698 85.0 101.0242 354.0 102.055901 370.0 113.024597 202.0 119.0345 81.0 161.045898 160.0 172.844193 60.0 175.054901 59.0 238.8349 56.0 319.213013 182.0 322.877686 63.0 388.027191 60.0 481.2659 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350527 PEPMASS=1487.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PE(O-18:1_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 760.8427 Da; putative annotation: N/A; putative formula: C49H104N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:DE3-1:scan:4024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350527 SCANS=28988 253.217697 54.0 254.220093 11.0 255.232697 21.0 281.248199 999.0 282.252197 251.0 309.279205 13.0 417.240295 16.0 436.282196 23.0 444.2883 14.0 462.299286 20.0 463.3013 12.0 478.293304 14.0 699.080017 10.0 700.531189 71.0 701.53302 50.0 726.544006 69.0 727.5495 61.0 728.560974 17.0 742.540222 31.0 743.541199 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350528 PEPMASS=436.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 243.1265 Da; putative annotation: N/A; putative formula: C8H17N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350528 SCANS=28989 55.018002 110.0 57.033699 139.0 59.0103 17.0 59.0131 371.0 61.987598 92.0 68.997704 14.0 71.013199 836.0 72.016403 20.0 72.9888 15.0 72.9925 248.0 73.028503 16.0 75.008102 875.0 79.956703 15.0 83.013199 44.0 84.021202 23.0 85.029099 605.0 86.0326 14.0 87.008301 265.0 89.023903 37.0 92.085403 16.0 95.013298 51.0 96.959602 48.0 98.024399 75.0 99.008499 107.0 103.003197 24.0 112.985397 15.0 113.024498 361.0 115.003502 17.0 117.019203 55.0 119.0504 19.0 121.028702 10.0 129.018997 14.0 157.014008 17.0 175.024796 64.0 175.039993 36.0 233.079407 11.0 260.128906 44.0 391.189087 12.0 418.149109 20.0 435.223297 15.0 436.161713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350529 PEPMASS=521.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 191.9927 Da; putative annotation: N/A; putative formula: C6H10OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350529 SCANS=28990 61.984001 41.0 69.687103 41.0 71.009697 41.0 87.000099 48.0 121.030098 96.0 152.016205 48.0 153.007202 96.0 163.042694 48.0 165.158096 41.0 177.015106 48.0 178.833496 41.0 191.071899 41.0 193.046906 48.0 197.104202 41.0 199.082306 41.0 199.983597 41.0 203.091995 41.0 207.099304 41.0 215.066406 96.0 218.073593 41.0 219.116699 41.0 220.151901 41.0 220.518997 41.0 227.027802 48.0 235.074799 41.0 236.9944 41.0 239.069397 41.0 281.240906 48.0 282.987793 48.0 285.03891 48.0 295.224396 96.0 299.08371 48.0 303.083099 48.0 325.184113 48.0 327.036896 48.0 328.212097 48.0 329.131897 144.0 341.092194 48.0 376.072906 48.0 377.202087 48.0 392.9711 48.0 399.087799 407.0 433.247498 48.0 461.230011 48.0 463.088104 48.0 477.236694 48.0 491.177704 48.0 521.120422 999.0 521.328979 48.0 521.447693 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350530 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350530 SCANS=28991 59.012501 320.0 59.0933 64.0 69.237602 542.0 71.012497 328.0 72.991798 79.0 75.0075 635.0 85.028297 79.0 89.023003 103.0 92.862701 62.0 96.779503 181.0 100.481697 65.0 101.023201 123.0 122.023598 71.0 128.033005 90.0 151.059799 169.0 160.347794 78.0 161.018906 74.0 233.101395 79.0 251.075897 317.0 251.113998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350531 PEPMASS=525.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 22.0578 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350531 SCANS=28992 59.012402 61.0 63.5979 42.0 69.032898 60.0 71.012398 220.0 85.028099 53.0 87.989403 53.0 89.022903 202.0 101.023003 177.0 113.0233 116.0 119.034103 82.0 125.913803 50.0 127.074699 86.0 139.111801 231.0 149.044907 56.0 149.0569 72.0 151.059998 126.0 155.070999 82.0 179.054794 77.0 183.101898 999.0 196.666702 52.0 197.117996 184.0 211.617096 55.0 225.112396 186.0 234.451996 54.0 240.896103 53.0 295.104492 252.0 313.114014 324.0 473.338898 60.0 479.214203 297.0 503.155487 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350532 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 220.2192 Da; putative annotation: N/A; putative formula: C16H28)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350532 SCANS=28993 54.882999 52.0 55.018101 86.0 57.6395 46.0 58.301601 46.0 59.0131 704.0 59.166 43.0 71.013199 401.0 73.028999 265.0 79.956902 210.0 83.013397 163.0 85.028801 322.0 85.033401 50.0 86.000603 53.0 95.951897 73.0 96.9599 627.0 97.423897 64.0 99.008598 112.0 101.0242 960.0 102.056099 137.0 109.645798 53.0 113.0242 203.0 114.2939 56.0 161.045502 199.0 234.490204 61.0 262.049805 66.0 351.52829 65.0 361.259399 999.0 381.229706 887.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350533 PEPMASS=541.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 304.2406 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350533 SCANS=28994 71.012199 241.0 72.9916 65.0 73.028099 55.0 75.007103 824.0 82.952698 37.0 83.012299 253.0 85.027802 381.0 87.007301 135.0 87.043602 55.0 89.023102 44.0 97.028 37.0 99.007103 59.0 99.449303 28.0 101.023102 78.0 106.897903 27.0 109.015404 34.0 109.027802 42.0 111.007202 999.0 111.044197 31.0 113.022903 179.0 113.059502 33.0 114.055 35.0 115.038597 68.0 126.903503 79.0 128.034393 39.0 129.017899 441.0 133.895599 30.0 135.080902 32.0 139.038895 41.0 153.017807 88.0 184.719696 26.0 275.729401 29.0 285.223907 44.0 303.232788 101.0 333.244385 250.0 396.683685 33.0 466.625488 29.0 529.945618 32.0 541.120422 39.0 541.222229 55.0 541.30249 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350534 PEPMASS=725.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 564.329 Da; putative annotation: (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol; putative formula: C31H48O9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350534 SCANS=28995 55.017502 58.0 57.0331 47.0 59.012501 562.0 71.012398 797.0 72.991699 120.0 73.028 211.0 83.012398 146.0 85.028 299.0 87.007004 39.0 89.023003 631.0 95.012398 61.0 99.007202 101.0 101.023003 999.0 109.027496 37.0 113.022903 380.0 115.919296 38.0 116.927101 82.0 119.0336 210.0 135.043793 427.0 135.053207 44.0 136.047302 38.0 137.023102 41.0 143.033295 58.0 159.028 44.0 161.023605 248.0 161.044296 148.0 175.039597 67.0 178.027405 39.0 179.034195 192.0 179.054596 68.0 191.054993 37.0 193.050003 64.0 197.0448 102.0 387.269897 45.0 405.280212 88.0 407.257507 53.0 417.281006 55.0 419.258087 52.0 425.308899 43.0 437.306305 228.0 439.2854 173.0 453.298187 57.0 455.313995 147.0 469.295197 307.0 473.325287 78.0 485.289612 82.0 487.306702 232.0 517.315918 501.0 518.319824 48.0 679.369019 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350535 PEPMASS=537.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 388.209 Da; putative annotation: (3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl hexopyranoside; putative formula: C19H32O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:9240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350535 SCANS=28996 46.902901 83.0 59.014198 289.0 63.761101 82.0 70.2733 76.0 71.014198 210.0 89.024803 281.0 99.008904 422.0 108.587799 86.0 113.024597 196.0 119.034599 84.0 149.044601 114.0 149.098206 178.0 167.108902 217.0 169.082901 74.0 191.057495 234.0 336.261505 80.0 537.254517 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350536 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 97.0171 Da; putative annotation: N/A; putative formula: C4H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P6_NEG:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350536 SCANS=28997 53.131199 165.0 58.526501 189.0 59.012699 999.0 69.819397 305.0 69.823402 522.0 71.012604 253.0 72.991997 239.0 87.044197 272.0 89.0233 211.0 96.0084 191.0 96.777802 290.0 101.022697 235.0 115.038696 254.0 139.002899 276.0 139.110306 190.0 146.280594 201.0 152.0327 176.0 277.507202 209.0 347.219086 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350537 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 120.0572 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350537 SCANS=28998 34.966599 29.0 44.993599 29.0 57.0299 29.0 59.012402 58.0 61.984402 116.0 62.985401 29.0 63.947102 29.0 78.9179 29.0 79.948799 58.0 80.962303 87.0 83.0457 29.0 84.0373 29.0 87.005699 58.0 91.025803 29.0 93.033302 87.0 96.965797 58.0 99.072403 29.0 101.0504 29.0 108.015503 440.0 109.0243 999.0 111.0158 29.0 113.0298 29.0 119.042603 58.0 121.0644 29.0 123.044098 29.0 127.035599 29.0 130.079193 29.0 130.9832 29.0 139.041107 58.0 140.014008 29.0 141.132004 29.0 145.079498 29.0 149.054001 58.0 151.042297 29.0 152.059601 29.0 159.037094 29.0 167.096405 29.0 169.073303 29.0 183.136597 29.0 185.068298 29.0 195.092697 58.0 197.058701 29.0 198.066193 58.0 211.133194 58.0 212.069595 29.0 213.085907 58.0 214.003906 29.0 238.934296 29.0 239.127701 29.0 257.179199 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350538 PEPMASS=699.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Salicortin (delta mass: 276.0635 Da; putative annotation: N/A; putative formula: C14H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_44RM_BESC-388-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run816:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350538 SCANS=28999 69.034203 15.0 71.013603 24.0 81.034203 66.0 83.049896 571.0 85.029297 14.0 93.0345 151.0 101.024498 24.0 109.029602 719.0 111.045197 666.0 113.024498 30.0 121.029602 58.0 123.045303 475.0 127.039803 35.0 137.024506 699.0 155.035202 610.0 161.045593 30.0 173.045807 49.0 187.076706 15.0 285.097412 23.0 299.076996 38.0 317.088593 15.0 405.11969 95.0 423.130707 89.0 437.111389 13.0 449.1091 16.0 455.119995 12.0 477.102814 12.0 543.15033 173.0 561.161682 254.0 587.140198 26.0 615.139404 11.0 655.204529 17.0 699.194214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350539 PEPMASS=211.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Syringic acid (delta mass: 14.0148 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097185_n:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350539 SCANS=29000 59.012402 34.0 69.032898 25.0 81.044296 900.0 91.998802 16.0 97.028099 22.0 99.079903 50.0 108.0205 23.0 109.027901 38.0 121.027603 19.0 123.0438 25.0 125.023003 16.0 125.042503 25.0 127.074501 20.0 129.090698 176.0 137.022903 38.0 138.031204 30.0 138.963593 33.0 139.038696 212.0 139.075302 22.0 143.070099 136.0 148.015594 135.0 149.059494 35.0 149.096405 26.0 152.010193 41.0 152.046799 30.0 153.054398 339.0 163.002304 21.0 163.038895 269.0 166.958496 24.0 167.034393 40.0 167.070099 55.0 167.106201 26.0 175.122894 57.0 179.033997 57.0 181.013397 329.0 181.049606 313.0 182.953903 44.0 190.994202 21.0 193.049393 28.0 193.0858 17.0 193.133896 180.0 194.020996 18.0 196.036896 999.0 197.039993 31.0 211.002899 22.0 211.0271 32.0 211.060593 502.0 211.079697 29.0 211.094696 68.0 211.145203 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350540 PEPMASS=358.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 31.0278 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:9873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350540 SCANS=29001 83.049797 999.0 84.0532 24.0 95.050003 57.0 109.029404 722.0 110.032799 28.0 121.029404 860.0 122.032898 32.0 147.045105 124.0 179.071304 30.0 205.086899 843.0 206.090195 63.0 217.086807 38.0 237.113098 575.0 238.116394 41.0 249.113007 52.0 327.123688 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350541 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 228.1002 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350541 SCANS=29002 57.033501 143.0 58.283699 79.0 59.012798 448.0 69.033401 160.0 71.012703 240.0 72.992104 276.0 73.028503 322.0 75.007698 257.0 81.033798 125.0 83.012901 98.0 85.028397 435.0 87.007797 212.0 89.023201 104.0 95.049301 108.0 97.028397 159.0 97.064598 100.0 99.007698 146.0 99.0438 216.0 101.023201 325.0 109.028 113.0 111.043999 172.0 113.023399 230.0 113.0597 140.0 115.039497 177.0 123.044296 270.0 123.080704 88.0 125.023201 125.0 125.059601 128.0 127.038803 109.0 133.013397 78.0 135.042892 98.0 138.054306 138.0 139.074799 79.0 145.049805 190.0 149.059998 106.0 153.055206 93.0 154.253296 95.0 157.049896 213.0 175.060104 138.0 218.082108 92.0 221.784607 126.0 221.810104 346.0 347.121307 145.0 347.16629 138.0 352.85611 76.0 355.099396 139.0 355.142609 157.0 373.1492 226.0 391.110901 453.0 391.167389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350542 PEPMASS=376.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 134.0523 Da; putative annotation: N/A; putative formula: C12H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350542 SCANS=29003 59.0131 51.0 67.2117 17.0 71.386497 16.0 185.088699 26.0 198.065598 18.0 199.070496 22.0 212.082001 152.0 213.085007 426.0 241.071503 178.0 242.0746 150.0 255.088104 314.0 256.090607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350543 PEPMASS=365.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 86.0246 Da; putative annotation: N/A; putative formula: CH2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:4418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350543 SCANS=29004 61.057598 46.0 62.488098 38.0 64.640503 42.0 67.451897 42.0 67.730598 36.0 68.015099 35.0 95.673798 41.0 96.175697 39.0 119.610901 42.0 156.086502 41.0 173.0233 86.0 191.948502 42.0 200.983307 53.0 217.014099 999.0 217.036697 77.0 218.001297 42.0 219.174698 124.0 219.200104 146.0 233.009094 168.0 235.024506 43.0 240.615097 44.0 256.980011 48.0 261.004211 704.0 278.985687 74.0 284.980286 66.0 303.15741 70.0 304.991089 121.0 321.025787 160.0 344.97879 46.0 365.009003 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350544 PEPMASS=417.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 275.1079 Da; putative annotation: N/A; putative formula: C15H18NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg13:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350544 SCANS=29005 190.914902 45.0 196.872894 89.0 208.949997 58.0 209.964493 42.0 210.929794 50.0 210.954895 42.0 213.168594 75.0 220.130402 48.0 229.193695 44.0 231.987793 55.0 233.910904 78.0 243.175797 51.0 252.889801 58.0 256.216492 45.0 267.208191 47.0 270.838196 51.0 274.091705 53.0 277.205292 55.0 281.185913 79.0 281.233185 59.0 283.235107 42.0 307.15509 65.0 309.2146 56.0 320.979889 42.0 323.230713 67.0 329.130005 288.0 329.196808 56.0 330.12561 73.0 339.222504 83.0 341.203796 72.0 345.157593 56.0 352.275787 62.0 354.153595 47.0 367.212402 55.0 368.204895 48.0 368.331604 45.0 370.123688 50.0 371.050903 47.0 371.226715 58.0 373.115906 856.0 373.187195 100.0 374.114014 145.0 375.115814 154.0 375.147308 42.0 376.122589 69.0 414.243713 42.0 415.12619 64.0 415.203094 53.0 415.291595 199.0 417.104614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350545 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 300.1368 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_027:scan:3378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350545 SCANS=29006 55.017899 133.0 57.0336 653.0 59.012699 999.0 69.033798 119.0 71.0131 203.0 71.0494 227.0 72.991997 292.0 73.028297 452.0 80.964401 118.0 83.049698 200.0 85.028503 368.0 87.0075 324.0 95.048698 121.0 96.958504 340.0 97.028397 199.0 97.064796 154.0 99.044098 342.0 100.932503 116.0 107.048897 128.0 109.064903 244.0 111.006401 118.0 111.043404 306.0 113.023598 151.0 115.0028 115.0 115.039101 126.0 116.926804 295.0 121.063698 172.0 123.043602 203.0 123.079903 232.0 125.0233 129.0 125.060303 227.0 126.903702 203.0 135.080002 186.0 137.059296 160.0 137.095993 113.0 139.074905 162.0 147.0784 144.0 149.096893 135.0 151.0755 107.0 161.098007 156.0 190.939194 119.0 201.090393 117.0 227.1418 127.0 257.157104 113.0 283.166809 151.0 327.180206 111.0 345.203613 283.0 371.188507 121.0 389.201691 225.0 433.18811 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350546 PEPMASS=218.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 28.0316 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6_E1_F2:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350546 SCANS=29007 92.057999 15.0 116.050301 48.0 128.0504 35.0 144.045197 88.0 146.060806 999.0 146.066696 11.0 156.081207 20.0 162.055496 22.0 162.952301 14.0 172.0401 128.0 173.460403 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350547 PEPMASS=204.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-HYDROXYBENZALDEHYDE (delta mass: 83.9505 Da; putative annotation: N/A; putative formula: C3O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350547 SCANS=29008 61.988098 15.0 76.039703 39.0 86.970299 15.0 90.971703 25.0 118.992798 18.0 120.028999 41.0 121.032501 66.0 139.0009 999.0 147.991592 17.0 158.950699 87.0 161.003296 21.0 162.924393 29.0 162.9823 20.0 162.998703 148.0 174.982803 73.0 175.986404 374.0 176.989594 597.0 178.002304 21.0 185.002502 15.0 203.981003 31.0 204.984497 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350548 PEPMASS=361.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 168.0349 Da; putative annotation: N/A; putative formula: C7H8N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350548 SCANS=29009 50.919201 25.0 50.942001 24.0 53.2803 23.0 55.0186 45.0 55.064701 24.0 55.6665 25.0 57.034401 69.0 58.196301 29.0 59.013802 259.0 67.4972 30.0 68.991997 37.0 68.995796 999.0 69.3423 27.0 71.013901 633.0 72.993202 391.0 74.828102 37.0 79.5896 31.0 85.0298 290.0 85.115196 34.0 88.0672 30.0 89.024597 43.0 89.139603 30.0 95.014 38.0 112.986504 137.0 113.025398 366.0 133.014496 44.0 133.066895 37.0 140.924698 34.0 211.925797 37.0 269.288788 34.0 395.599487 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350549 PEPMASS=274.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350549 SCANS=29010 58.642799 12.0 73.522202 14.0 83.024002 26.0 103.968102 14.0 107.916901 16.0 145.476196 14.0 203.608704 14.0 244.061203 123.0 244.098007 46.0 258.076508 96.0 259.084412 999.0 274.067902 38.0 274.083191 22.0 274.108398 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350550 PEPMASS=264.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 44.8515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0112_3:scan:4053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350550 SCANS=29011 50.634899 44.0 59.012501 429.0 69.224899 53.0 71.012604 112.0 86.620796 50.0 86.885399 60.0 88.085999 47.0 89.023102 316.0 94.512604 54.0 100.039299 312.0 101.023102 593.0 104.069603 54.0 105.512497 53.0 105.917198 55.0 112.984299 981.0 116.070396 110.0 119.033798 999.0 121.266403 61.0 123.727303 52.0 126.381599 46.0 128.033905 72.0 129.602493 51.0 135.005096 117.0 142.049896 73.0 147.049393 57.0 172.804092 55.0 178.995102 257.0 196.996597 51.0 197.005997 313.0 198.076202 117.0 220.081894 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350551 PEPMASS=641.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 462.3711 Da; putative annotation: N/A; putative formula: C29H50O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097072_n:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350551 SCANS=29012 50.948898 93.0 59.012402 999.0 64.574402 93.0 68.625198 106.0 71.012299 509.0 74.6633 120.0 74.919701 96.0 88.817299 132.0 89.023102 736.0 90.441299 113.0 101.022903 489.0 101.819099 129.0 112.983902 272.0 113.023102 172.0 119.0336 471.0 121.028099 135.0 125.095901 287.0 127.073898 143.0 141.044006 144.0 171.102005 661.0 179.9953 119.0 187.096695 178.0 204.960297 141.0 209.118301 208.0 210.118607 152.0 227.128403 147.0 297.244598 173.0 313.240601 186.0 321.21109 688.0 329.234497 216.0 421.847504 134.0 461.364105 150.0 641.434998 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350552 PEPMASS=356.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 131.0483 Da; putative annotation: 7-Methylimidazo[1,2-a]pyrimidin-5(1H)-one; putative formula: C7H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:QC_6mix_neg_post_01:scan:3400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350552 SCANS=29013 58.661098 115.0 65.013 228.0 66.008301 376.0 73.911499 113.0 85.817596 103.0 90.008003 229.0 104.024002 121.0 106.039703 999.0 106.610298 133.0 107.035004 152.0 117.019897 120.0 129.441498 122.0 130.040497 147.0 131.035294 314.0 132.056 224.0 132.592102 117.0 140.154907 112.0 143.035599 158.0 153.252899 116.0 157.051498 225.0 157.196899 124.0 183.066605 145.0 210.078201 193.0 220.402298 121.0 222.078201 125.0 238.085495 116.0 261.065094 125.0 264.1008 148.0 276.104797 166.0 287.107513 218.0 329.12439 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350553 PEPMASS=217.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 39.9948 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350553 SCANS=29014 51.155701 47.0 59.0135 186.0 61.425701 49.0 62.498699 60.0 68.660797 50.0 71.013397 94.0 72.992996 75.0 73.029297 93.0 83.050003 206.0 85.029404 176.0 87.008698 999.0 87.044899 126.0 89.024399 105.0 95.050201 127.0 97.029198 172.0 99.008499 87.0 101.024498 172.0 111.008598 125.0 113.060402 81.0 115.039803 139.0 127.039803 88.0 129.019699 85.0 131.035706 67.0 136.630005 57.0 139.039902 107.0 142.1306 55.0 143.035599 61.0 157.050201 152.0 157.889603 59.0 159.029694 177.0 161.958405 61.0 173.045807 174.0 175.061707 83.0 175.098206 139.0 190.987305 194.0 201.041 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350554 PEPMASS=642.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 463.3142 Da; putative annotation: N/A; putative formula: C23H45NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350554 SCANS=29015 55.017502 57.0 59.012501 628.0 65.430801 65.0 71.012398 808.0 73.027802 160.0 75.047997 46.0 83.012398 157.0 85.004997 44.0 85.028 353.0 85.499901 55.0 89.022903 547.0 91.7976 78.0 94.650703 56.0 95.012398 75.0 101.023003 999.0 102.171898 60.0 102.4058 59.0 113.023102 400.0 119.0336 256.0 121.875298 52.0 133.854004 48.0 140.361496 47.0 158.078506 47.0 161.044601 141.0 179.055603 75.0 180.652893 62.0 221.065002 78.0 248.922394 62.0 409.3172 67.0 434.3125 92.0 503.548096 63.0 588.490173 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350555 PEPMASS=295.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 2.0115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:3103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350555 SCANS=29016 71.015701 39.0 89.0215 26.0 107.036201 26.0 110.213997 26.0 125.346703 29.0 136.067398 31.0 136.184692 31.0 147.067001 31.0 148.055603 159.0 148.1073 37.0 149.063293 65.0 154.664307 27.0 164.086105 25.0 165.136795 35.0 169.033905 37.0 177.095596 135.0 177.148499 40.0 178.098099 38.0 191.107498 30.0 192.122803 63.0 192.488205 37.0 193.122101 32.0 193.160095 78.0 204.126205 81.0 205.1259 422.0 205.162399 123.0 205.219894 35.0 206.1297 103.0 207.127106 46.0 207.150696 45.0 208.654907 26.0 214.833893 35.0 218.121002 30.0 220.151001 659.0 220.191696 100.0 220.257706 27.0 221.160095 999.0 221.2099 131.0 221.250595 53.0 222.167206 154.0 235.057297 33.0 235.157501 30.0 236.110397 912.0 236.179398 29.0 236.237595 28.0 237.116699 173.0 249.223495 25.0 256.347412 40.0 293.179504 90.0 293.293091 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350556 PEPMASS=558.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 379.1394 Da; putative annotation: N/A; putative formula: C26H21NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350556 SCANS=29017 59.013699 307.0 71.013901 296.0 72.993103 137.0 73.029503 96.0 75.008797 78.0 78.959099 229.0 83.014 105.0 85.029602 214.0 87.008797 302.0 89.024498 214.0 96.960197 999.0 96.969704 97.0 99.008797 129.0 100.040497 240.0 101.024498 329.0 103.003899 92.0 112.040604 147.0 113.024498 536.0 119.035004 152.0 124.040497 64.0 125.024498 67.0 126.056099 79.0 127.0401 109.0 128.035294 78.0 129.019394 146.0 131.035202 93.0 142.050995 119.0 143.035004 94.0 150.056198 802.0 153.103394 72.0 154.051498 62.0 161.045502 140.0 163.088104 68.0 167.059006 171.0 168.067001 77.0 175.087799 114.0 182.082397 83.0 189.040894 64.0 193.098099 239.0 200.093796 71.0 216.578995 76.0 226.072495 364.0 237.087708 65.0 244.082794 700.0 251.103897 99.0 269.114288 295.0 287.125092 80.0 496.19519 74.0 514.2052 181.0 558.205811 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350557 PEPMASS=515.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 214.1196 Da; putative annotation: N/A; putative formula: C11H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350557 SCANS=29018 59.013901 170.0 68.995697 81.0 71.014 23.0 82.102303 22.0 85.029701 38.0 95.014 109.0 101.0243 25.0 112.985603 64.0 121.029602 22.0 122.037498 74.0 122.789001 23.0 123.008904 630.0 123.017303 42.0 124.016602 999.0 125.647598 24.0 134.957001 24.0 138.032104 121.0 139.040207 517.0 139.050507 39.0 146.961304 39.0 148.934204 26.0 160.653793 28.0 165.056305 40.0 181.087204 181.0 205.592407 28.0 283.081604 144.0 444.378693 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350558 PEPMASS=185.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""5,6-DIHYDROURACIL"" (delta mass: 72.0821 Da; putative annotation: N/A; putative formula: C2H8N4O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350558 SCANS=29019 84.007103 23.0 85.028397 46.0 99.047798 150.0 111.011299 172.0 111.045799 53.0 112.027 452.0 113.027901 40.0 113.0373 53.0 123.047897 28.0 125.099899 84.0 126.058998 28.0 139.051498 59.0 141.0522 119.0 141.090607 60.0 142.088898 60.0 155.082901 999.0 185.120605 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350559 PEPMASS=202.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 16.9308 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350559 SCANS=29020 59.012901 239.0 59.021702 20.0 74.024696 402.0 112.993301 55.0 116.051003 999.0 142.065002 289.0 142.969193 62.0 156.980301 358.0 159.003799 245.0 159.093994 131.0 186.059097 71.0 202.987701 74.0 203.084595 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350560 PEPMASS=1574.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 785.9293 Da; putative annotation: N/A; putative formula: C21H38O7S12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:EO1-1-2:scan:4112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350560 SCANS=29021 231.659302 33.0 238.249802 33.0 253.217804 61.0 255.233795 109.0 261.832397 29.0 281.249115 997.0 282.251709 156.0 282.670105 34.0 283.263611 447.0 296.090515 28.0 303.434998 114.0 309.280701 63.0 353.632507 29.0 370.453613 33.0 404.036407 26.0 417.242188 252.0 418.243988 32.0 419.257904 746.0 435.251892 85.0 437.266998 279.0 467.15509 31.0 573.316772 27.0 699.496826 152.0 700.510986 49.0 701.511719 999.0 716.525085 87.0 727.527588 35.0 728.560974 36.0 729.56488 29.0 742.539978 37.0 744.553528 61.0 745.557922 38.0 746.558716 39.0 788.547913 167.0 836.542114 39.0 970.696289 32.0 1199.211182 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350561 PEPMASS=174.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Umbelliferone (delta mass: 13.9316 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_7NEG:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350561 SCANS=29022 52.870399 59.0 54.107201 51.0 56.025101 51.0 67.588097 52.0 71.050598 49.0 74.580002 48.0 82.657097 51.0 90.971397 78.0 91.155602 53.0 100.933601 94.0 114.4757 54.0 116.928802 364.0 118.966499 843.0 127.639099 59.0 130.944107 114.0 146.961594 999.0 161.030594 56.0 174.956497 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350562 PEPMASS=254.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DETHIOBIOTIN (delta mass: 40.9419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350562 SCANS=29023 33.3372 23.0 41.895302 27.0 41.998402 999.0 42.1031 102.0 44.781101 14.0 55.8946 14.0 60.8923 26.0 64.995697 42.0 80.917801 56.0 80.965698 106.0 83.048401 20.0 86.401604 14.0 96.958801 53.0 103.003098 57.0 105.035004 52.0 109.011703 89.0 116.929604 59.0 123.0224 120.0 127.030197 75.0 127.2789 23.0 133.195801 30.0 138.007797 52.0 162.349304 14.0 175.043106 473.0 175.2798 16.0 175.587997 47.0 176.198593 17.0 176.9702 46.0 177.667007 16.0 183.115799 64.0 191.9767 52.0 194.057999 67.0 195.061707 69.0 207.023804 93.0 210.971695 43.0 211.042892 60.0 213.115295 79.0 219.863007 82.0 221.618301 20.0 222.803406 20.0 223.019104 72.0 226.073807 54.0 235.880905 77.0 237.869904 64.0 252.096603 77.0 253.047104 42.0 253.174805 17.0 253.318298 26.0 253.3815 20.0 253.771301 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350563 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,6-DIMETHOXYBENZOIC ACID"" (delta mass: 94.0537 Da; putative annotation: N/A; putative formula: C5H6N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:22:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350563 SCANS=29024 55.401402 31.0 88.580299 32.0 93.033699 216.0 107.049301 832.0 111.055603 60.0 112.039703 347.0 119.0495 109.0 121.0289 45.0 123.055496 107.0 125.033997 29.0 128.016907 55.0 132.044693 39.0 132.065994 111.0 134.060394 147.0 137.034897 33.0 146.081497 74.0 147.044403 157.0 155.032303 58.0 160.038803 64.0 162.055496 39.0 166.062103 38.0 167.082993 27.0 169.061493 223.0 176.056 48.0 181.061798 35.0 205.082306 78.0 213.104004 38.0 229.098602 72.0 231.113907 477.0 232.095093 40.0 275.104614 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350564 PEPMASS=290.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-(5-fluoropentyl)- (delta mass: 42.0158 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:2619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350564 SCANS=29025 82.954597 15.0 101.025398 13.0 114.0933 53.0 130.087799 33.0 158.081207 999.0 200.091599 25.0 230.103104 77.0 290.124207 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350565 PEPMASS=339.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0403 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350565 SCANS=29026 44.998001 151.0 55.017101 75.0 57.0336 75.0 59.011799 301.0 59.257099 65.0 60.476101 65.0 64.888199 65.0 69.031197 65.0 71.011597 226.0 73.0271 301.0 75.006302 75.0 79.017998 151.0 80.617599 65.0 81.042099 65.0 83.013702 75.0 85.0271 999.0 85.395599 65.0 86.565804 65.0 87.007004 852.0 89.022903 301.0 93.721703 65.0 95.0159 75.0 97.031998 151.0 98.701797 65.0 98.8778 65.0 99.044197 75.0 101.021797 452.0 111.012299 151.0 113.021797 377.0 115.0373 226.0 116.924599 75.0 117.926697 75.0 119.035797 75.0 125.024803 151.0 129.0177 75.0 141.027405 75.0 143.028793 151.0 159.019608 75.0 161.048203 75.0 191.007294 65.0 219.050995 65.0 238.145004 65.0 257.942108 65.0 258.98819 65.0 260.9664 65.0 278.280914 65.0 279.231201 151.0 296.947693 65.0 339.203094 151.0 339.322113 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350566 PEPMASS=231.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 40.0306 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E33_NEG:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350566 SCANS=29027 57.033199 117.0 59.012501 306.0 69.033096 78.0 69.925201 40.0 71.012299 94.0 71.049004 257.0 71.208397 41.0 71.424698 59.0 72.148598 42.0 72.991699 71.0 73.028 101.0 83.049103 233.0 83.356003 44.0 87.0075 46.0 87.0439 232.0 90.175903 45.0 95.049301 55.0 97.028099 86.0 97.0644 102.0 99.0439 133.0 109.064697 83.0 113.058998 52.0 115.038696 364.0 123.080002 47.0 125.022598 119.0 125.051201 75.0 125.059402 999.0 127.073898 41.0 139.0746 41.0 141.054001 48.0 143.069901 129.0 151.038605 88.0 151.0755 69.0 157.048599 54.0 169.0495 309.0 169.085602 177.0 171.065399 62.0 179.354095 47.0 180.133804 44.0 187.059692 193.0 187.096298 133.0 213.039703 323.0 213.076004 76.0 230.996902 43.0 231.051102 773.0 231.086502 936.0 231.123398 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350567 PEPMASS=363.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 196.1467 Da; putative annotation: N/A; putative formula: C12H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_2-5-54_neg:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350567 SCANS=29028 59.013 81.0 64.760902 72.0 107.425499 56.0 110.693802 59.0 111.044601 301.0 112.984703 123.0 125.059601 75.0 139.112 171.0 152.045303 79.0 158.977707 92.0 170.8004 64.0 181.121506 86.0 195.138702 135.0 205.086899 138.0 218.517395 209.0 218.9879 73.0 232.9841 87.0 240.151993 150.0 240.988602 135.0 255.175003 173.0 256.984314 75.0 273.186005 173.0 275.199707 112.0 277.181 67.0 283.169312 130.0 284.178986 70.0 284.976288 79.0 291.198486 91.0 301.180786 389.0 302.184814 86.0 303.297089 97.0 313.143005 102.0 317.174988 155.0 319.191193 999.0 320.193909 287.0 321.20639 82.0 331.1539 86.0 345.170898 614.0 346.175903 136.0 350.169312 67.0 363.181305 783.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350568 PEPMASS=229.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-DEHYDROSHIKIMIC ACID (delta mass: 58.0415 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2039_neg:scan:3430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350568 SCANS=29029 57.0341 78.0 59.013302 136.0 61.478199 32.0 63.162998 30.0 67.875504 31.0 71.013496 49.0 72.992897 47.0 73.029099 70.0 75.008598 40.0 81.493797 30.0 83.050003 66.0 85.029297 70.0 87.008598 115.0 87.044998 74.0 89.024399 43.0 97.029404 61.0 97.065804 67.0 99.008698 58.0 109.065903 76.0 109.815697 31.0 111.045197 39.0 113.061096 37.0 115.039902 74.0 123.081398 366.0 125.060799 92.0 129.055496 51.0 139.076401 88.0 141.091995 770.0 149.023895 45.0 149.097305 45.0 150.280197 32.0 167.071198 360.0 167.1082 34.0 170.005203 31.0 171.012604 51.0 185.027405 147.0 185.081696 624.0 185.118393 65.0 211.0616 155.0 211.097397 33.0 211.529205 38.0 228.962799 31.0 229.003403 46.0 229.0168 314.0 229.052902 231.0 229.071594 999.0 229.085693 42.0 229.107895 356.0 229.121094 55.0 229.144394 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350569 PEPMASS=343.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 194.1308 Da; putative annotation: N/A; putative formula: C12H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350569 SCANS=29030 57.033501 428.0 59.012798 999.0 71.012703 154.0 71.048897 73.0 72.992203 75.0 73.028503 269.0 75.007599 113.0 80.916 79.0 83.049103 139.0 85.028297 135.0 87.007599 429.0 87.044296 108.0 95.049004 84.0 97.028 106.0 97.064903 292.0 99.043701 165.0 109.064903 99.0 111.044098 79.0 111.0802 124.0 113.0233 96.0 113.059402 177.0 116.927299 76.0 123.080704 63.0 125.060097 73.0 127.0755 99.0 129.054398 91.0 137.060104 68.0 137.095703 81.0 139.075394 94.0 143.070801 101.0 153.091095 110.0 155.107193 66.0 157.086105 73.0 171.1017 251.0 195.138107 73.0 197.117706 66.0 211.132797 87.0 224.658203 79.0 224.678894 68.0 227.126999 91.0 237.185593 160.0 239.164902 213.0 281.175507 225.0 283.155212 363.0 285.168915 74.0 299.186401 239.0 325.164886 168.0 343.129608 121.0 343.173798 642.0 343.213806 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350570 PEPMASS=543.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 217.1875 Da; putative annotation: N/A; putative formula: C9H23N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_45:scan:36877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350570 SCANS=29031 234.189896 110.0 248.378693 508.0 346.241211 309.0 347.531403 125.0 451.092194 54.0 451.206909 702.0 451.210297 250.0 453.230713 957.0 457.227295 425.0 479.228485 482.0 497.212189 357.0 497.212189 999.0 497.21579 392.0 497.21579 841.0 498.194 208.0 498.215302 654.0 498.459991 482.0 543.33728 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350571 PEPMASS=971.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 726.4661 Da; putative annotation: N/A; putative formula: C51H58N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G5_GG5_01_3139:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350571 SCANS=29032 111.426598 12.0 125.0961 20.0 131.031403 49.0 163.052399 22.0 181.073807 184.0 185.120193 140.0 202.5681 12.0 203.129303 999.0 203.491501 16.0 204.129898 30.0 223.082306 107.0 245.139404 53.0 275.40271 11.0 353.229187 14.0 370.202301 12.0 371.244904 87.0 371.620392 13.0 372.480591 11.0 389.253815 44.0 390.127502 24.0 395.143188 16.0 431.301788 21.0 500.989594 18.0 535.326111 13.0 557.362793 16.0 575.396179 20.0 788.987305 16.0 808.992981 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350572 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S1_W1:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350572 SCANS=29033 59.014 383.0 60.016499 48.0 93.022301 105.0 93.033897 150.0 94.030197 469.0 107.036201 355.0 108.044601 113.0 117.917198 152.0 121.050903 103.0 122.060997 896.0 164.036804 280.0 164.070602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350573 PEPMASS=515.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 339.9752 Da; putative annotation: N/A; putative formula: C9H10O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_C18neg:scan:3871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350573 SCANS=29034 57.033401 91.0 59.0126 505.0 71.012497 468.0 72.991798 180.0 73.028198 62.0 75.007401 247.0 85.028099 779.0 87.007401 185.0 89.023003 161.0 93.033203 140.0 95.012604 201.0 96.958702 176.0 99.007401 268.0 103.002296 107.0 111.0438 85.0 113.023102 999.0 115.002197 100.0 117.018097 118.0 118.049797 57.0 118.964996 169.0 125.0233 86.0 129.018295 100.0 134.036194 192.0 134.046097 57.0 135.044098 287.0 137.023407 105.0 145.060104 65.0 149.059799 116.0 153.054703 56.0 155.033997 97.0 160.026001 96.0 161.0233 203.0 161.044296 74.0 168.980896 64.0 173.0448 995.0 174.048203 80.0 174.9552 60.0 175.024094 177.0 175.039398 113.0 177.054596 56.0 178.026596 131.0 179.034302 480.0 179.055298 159.0 191.055298 323.0 193.050003 704.0 194.053207 85.0 286.047607 68.0 301.071686 68.0 369.083008 72.0 377.049011 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350574 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 74.0426 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA3_HILICneg:scan:4067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350574 SCANS=29035 55.017601 38.0 57.033199 169.0 59.012501 335.0 67.017303 18.0 69.032997 23.0 71.008598 37.0 71.012398 508.0 72.015701 19.0 72.9916 83.0 73.028099 95.0 75.002899 35.0 75.007301 999.0 75.011803 22.0 76.011101 20.0 81.315002 21.0 83.012199 43.0 85.028 916.0 86.031303 30.0 87.007401 202.0 89.022903 80.0 91.800797 18.0 92.106598 21.0 95.012398 81.0 99.007301 172.0 99.924103 30.0 100.932098 22.0 101.023003 29.0 103.002602 25.0 103.533897 20.0 109.064102 22.0 113.023003 753.0 114.026001 45.0 115.002197 52.0 115.919098 39.0 116.010201 36.0 116.9272 72.0 117.017799 73.0 128.673203 21.0 129.018005 22.0 131.033707 31.0 153.054199 26.0 157.013596 27.0 165.054703 174.0 174.055099 93.0 175.023895 25.0 177.052994 19.0 195.820297 21.0 205.100098 21.0 256.818512 20.0 274.880798 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350575 PEPMASS=241.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 92.0469 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350575 SCANS=29036 55.017899 55.0 59.014 198.0 71.013 325.0 85.028503 68.0 88.042999 121.0 89.0261 243.0 96.007401 108.0 115.085999 158.0 124.041603 41.0 141.0159 87.0 149.047394 180.0 159.075806 441.0 159.090698 139.0 179.039993 148.0 197.115997 258.0 223.079697 55.0 241.093796 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350576 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 54.0098 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350576 SCANS=29037 61.9869 12.0 93.033096 14.0 119.049004 72.0 120.044197 11.0 134.059799 70.0 176.070908 999.0 177.074005 72.0 203.243896 11.0 205.1595 47.0 206.081696 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350577 PEPMASS=313.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mucic acid (delta mass: 104.0258 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_10:scan:5252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350577 SCANS=29038 57.033501 54.0 59.012798 30.0 71.012802 19.0 72.992104 10.0 75.007698 16.0 83.012802 19.0 84.020599 21.0 85.013397 17.0 85.028397 999.0 85.040398 15.0 86.031601 27.0 87.007599 10.0 101.023201 16.0 103.002403 20.0 111.007698 44.0 115.002403 11.0 121.028397 55.0 128.0345 12.0 129.018204 98.0 147.028793 166.0 168.029694 18.0 173.008194 15.0 191.018707 164.0 313.057007 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350578 PEPMASS=347.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 128.2703 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:12613 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350578 SCANS=29039 51.371899 80.0 51.952099 74.0 55.6222 70.0 60.245701 67.0 74.737 80.0 87.106201 86.0 88.9813 91.0 89.309303 77.0 89.327698 71.0 91.913902 103.0 93.153 83.0 129.092194 97.0 130.0737 80.0 147.916306 83.0 155.313004 78.0 176.305496 86.0 179.027405 80.0 197.118301 122.0 202.060303 89.0 205.666306 84.0 211.134003 152.0 218.925201 96.0 225.854004 89.0 229.640396 98.0 244.065796 89.0 245.737106 90.0 281.1474 107.0 293.212585 212.0 309.5961 92.0 311.222687 999.0 312.225708 194.0 347.056 382.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350579 PEPMASS=423.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 245.0931 Da; putative annotation: N/A; putative formula: C9H16N3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix499_neg_CE60:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350579 SCANS=29040 50.115299 72.0 51.805099 77.0 58.740101 59.0 67.996597 72.0 76.238998 78.0 100.329597 72.0 119.050201 221.0 142.233994 80.0 150.014404 999.0 150.384903 77.0 151.022003 89.0 152.996002 80.0 154.149094 70.0 172.412903 68.0 177.446396 67.0 178.009003 131.0 207.466599 174.0 207.477997 140.0 218.411301 83.0 251.127594 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350580 PEPMASS=371.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 182.9871 Da; putative annotation: N/A; putative formula: HN5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350580 SCANS=29041 98.941902 16.0 114.936897 10.0 123.937599 43.0 134.038605 11.0 138.973602 16.0 144.046707 23.0 152.977295 14.0 153.984299 27.0 165.0569 27.0 180.970993 29.0 181.979004 74.0 193.051193 21.0 200.005295 24.0 203.975494 10.0 213.984497 108.0 216.000397 15.0 216.983505 31.0 219.0 21.0 228.000595 99.0 229.979797 20.0 237.966293 15.0 240.001495 11.0 243.9944 22.0 253.982697 10.0 254.015396 28.0 255.981903 36.0 256.032898 13.0 258.007202 15.0 258.982086 14.0 282.01239 27.0 283.977905 22.0 285.02179 34.0 298.029999 46.0 299.037689 341.0 300.020691 56.0 325.022308 12.0 326.025391 100.0 327.032593 999.0 370.869507 25.0 371.023193 28.0 371.190613 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350581 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(4-Methylpiperazin-1-yl)-5-oxopentanoic acid (delta mass: 130.0882 Da; putative annotation: N/A; putative formula: C9H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_04_serum_04_1775:scan:3427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350581 SCANS=29042 56.093399 47.0 56.567799 44.0 57.034401 74.0 59.2267 57.0 66.591797 55.0 83.050102 177.0 86.699699 45.0 96.444901 50.0 97.065903 95.0 99.008499 75.0 99.081299 120.0 111.081398 85.0 113.096901 82.0 117.001198 53.0 125.097 389.0 127.112801 113.0 129.074493 78.0 141.091705 127.0 143.1073 61.0 163.112503 56.0 167.107697 151.0 171.102493 390.0 173.473602 286.0 181.123596 203.0 187.097504 482.0 197.118607 97.0 199.006607 86.0 199.134003 999.0 199.149506 69.0 201.095505 209.0 202.078796 460.0 207.102402 229.0 213.1129 102.0 215.128296 53.0 215.165298 81.0 225.113403 416.0 229.996597 51.0 243.123993 932.0 293.213287 84.0 299.23941 53.0 312.345093 46.0 343.194489 727.0 343.213409 759.0 343.249298 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350582 PEPMASS=703.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 524.2999 Da; putative annotation: N/A; putative formula: C29H40N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350582 SCANS=29043 59.012501 212.0 61.987 999.0 71.012398 351.0 71.130203 66.0 73.028099 89.0 76.956802 72.0 77.562103 68.0 85.028603 76.0 89.0233 365.0 96.998703 167.0 101.023102 300.0 111.043701 92.0 113.023003 148.0 119.033897 149.0 161.044693 162.0 164.086899 75.0 204.400604 79.0 293.124512 627.0 375.218414 126.0 459.274689 104.0 469.082886 80.0 469.232605 80.0 540.55072 93.0 609.32843 210.0 627.341492 198.0 639.340576 183.0 657.348694 599.0 703.328613 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350583 PEPMASS=344.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_8RF4423_NEG:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350583 SCANS=29044 67.637299 107.0 109.028 23.0 109.624702 14.0 134.036301 18.0 135.044006 64.0 149.046997 76.0 149.059494 88.0 150.054993 78.0 161.0233 100.0 175.0392 106.0 176.034393 110.0 192.065506 40.0 219.1987 14.0 283.097198 19.0 311.07959 24.0 316.094788 16.0 326.103394 999.0 344.115509 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350584 PEPMASS=674.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 513.1684 Da; putative annotation: N/A; putative formula: C24H27N5O6S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350584 SCANS=29045 56.9482 26.0 58.265999 24.0 59.0131 128.0 60.128799 31.0 71.013298 328.0 72.819298 27.0 73.0289 164.0 77.017197 30.0 83.013603 51.0 85.029099 72.0 87.0084 596.0 93.229301 28.0 95.013702 56.0 96.960098 238.0 97.029404 72.0 97.358597 28.0 100.040199 146.0 101.024399 283.0 113.024696 587.0 114.056099 245.0 126.056198 175.0 130.159897 28.0 131.035095 38.0 138.056 34.0 142.0513 38.0 150.055893 126.0 158.997406 27.0 161.045898 55.0 167.021194 999.0 168.025604 228.0 168.0672 64.0 169.025604 176.0 194.043396 31.0 194.927597 48.0 210.078003 56.0 216.909103 37.0 228.090302 63.0 251.800598 32.0 272.078094 252.0 290.088287 125.0 332.100311 145.0 345.637787 35.0 674.220581 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350585 PEPMASS=582.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 317.1743 Da; putative annotation: N/A; putative formula: C17H23N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D8_Tomato:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350585 SCANS=29046 61.987598 44.0 112.985802 20.0 117.033997 12.0 119.050797 999.0 145.030197 249.0 174.956696 25.0 193.050003 17.0 299.141113 24.0 316.165314 61.0 342.145996 249.0 436.223694 34.0 462.206604 283.0 582.266418 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350586 PEPMASS=567.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 376.1177 Da; putative annotation: N/A; putative formula: C20H26OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_A_Sept_m33:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350586 SCANS=29047 55.014 25.0 57.029598 132.0 59.008701 35.0 70.527702 15.0 71.008499 63.0 73.024498 13.0 74.019699 14.0 75.004303 11.0 78.955002 48.0 79.953102 55.0 80.961502 40.0 83.010101 63.0 85.026199 999.0 86.029503 43.0 87.005898 24.0 88.037498 13.0 96.007698 23.0 111.007896 136.0 113.070999 13.0 114.055 24.0 121.028603 81.0 123.044701 21.0 124.006599 93.0 128.034607 47.0 129.0186 362.0 129.102707 11.0 130.022003 21.0 130.086807 40.0 135.044495 23.0 136.052505 43.0 138.031693 13.0 147.029007 68.0 151.039993 11.0 153.054901 52.0 167.033905 49.0 173.008606 126.0 191.019302 57.0 195.065704 116.0 197.045303 154.0 263.092712 44.0 265.071198 26.0 325.093292 34.0 327.071106 58.0 357.098297 52.0 369.083496 21.0 371.06189 35.0 387.109406 55.0 417.119202 35.0 532.244019 35.0 567.348816 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350587 PEPMASS=194.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 68.0146 Da; putative annotation: N/A; putative formula: CN4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350587 SCANS=29048 106.070999 440.0 108.020401 127.0 109.023804 191.0 110.024498 128.0 150.060196 224.0 158.844894 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350588 PEPMASS=741.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309200 Coumaroyl + C6H9O8 (isomer of 844, 845, 846) (delta mass: 386.0853 Da; putative annotation: N/A; putative formula: C19H19N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350588 SCANS=29049 52.081799 50.0 55.011398 59.0 59.955898 54.0 64.592796 50.0 65.499802 68.0 65.532997 56.0 65.650497 59.0 72.543098 53.0 81.217499 62.0 82.293198 60.0 85.028397 999.0 100.666199 62.0 117.191399 53.0 128.179092 52.0 129.0186 173.0 136.312607 50.0 139.002502 66.0 147.029205 166.0 160.756393 56.0 186.559494 59.0 189.050201 60.0 191.018997 672.0 208.119202 71.0 209.029404 399.0 218.357498 127.0 259.166107 62.0 303.5 84.0 321.289093 57.0 329.487396 63.0 375.896393 65.0 385.075897 92.0 632.148682 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350589 PEPMASS=256.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 84.9149 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE75_501:scan:5469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350589 SCANS=29050 50.546398 32.0 50.575401 31.0 60.974499 57.0 65.7994 43.0 76.969704 57.0 84.859703 38.0 94.980202 46.0 94.992996 54.0 120.954498 138.0 138.964401 93.0 148.011795 38.0 154.960007 999.0 172.038895 51.0 173.802704 45.0 237.9991 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350590 PEPMASS=843.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 502.278 Da; putative annotation: N/A; putative formula: C25H42O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8346:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350590 SCANS=29051 91.781898 67.0 101.023499 195.0 112.987602 63.0 113.023003 94.0 119.030197 67.0 125.023903 48.0 143.033295 103.0 152.531006 47.0 161.043304 395.0 167.031906 53.0 179.054596 311.0 221.064499 353.0 223.123901 57.0 234.991898 55.0 235.970901 42.0 251.081497 43.0 281.079498 87.0 282.059387 55.0 288.108185 44.0 323.098694 102.0 374.046112 19.0 374.121307 67.0 381.074005 65.0 383.7995 23.0 386.144989 50.0 387.049011 33.0 395.26651 38.0 405.058502 105.0 437.253387 61.0 438.283386 142.0 455.286011 27.0 560.622375 37.0 580.19812 39.0 641.187927 19.0 775.28418 42.0 797.033508 66.0 797.18457 47.0 797.395325 999.0 798.388672 249.0 802.088318 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350591 PEPMASS=264.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 71.0356 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350591 SCANS=29052 59.014301 551.0 71.013298 29.0 84.0457 63.0 85.031197 157.0 88.040199 96.0 89.025398 177.0 102.056099 69.0 114.053001 73.0 128.033997 193.0 142.015198 41.0 144.030396 738.0 144.067703 61.0 146.046097 124.0 148.041794 125.0 149.054199 125.0 186.037704 326.0 264.069611 999.0 264.106812 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350592 PEPMASS=1165.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 986.5635 Da; putative annotation: N/A; putative formula: C72H74O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:5488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350592 SCANS=29053 52.724701 36.0 54.077 38.0 59.014099 68.0 71.014297 241.0 73.029701 54.0 78.697304 42.0 83.013901 52.0 87.009598 118.0 89.025002 192.0 101.024902 249.0 112.986298 47.0 113.024696 236.0 119.035896 107.0 125.025002 184.0 143.036102 115.0 144.188293 43.0 161.046204 99.0 179.057205 108.0 203.057404 80.0 221.068298 108.0 232.962006 48.0 235.084 99.0 243.049194 92.0 277.218292 999.0 277.25351 82.0 345.205994 230.0 379.127686 134.0 397.137787 174.0 541.180908 377.0 559.189026 576.0 577.203186 161.0 581.173584 118.0 991.192688 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350593 PEPMASS=651.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Praeroside III (delta mass: 228.2462 Da; putative annotation: N/A; putative formula: C11H28N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350593 SCANS=29054 59.012798 999.0 66.037697 102.0 66.623497 124.0 67.609398 107.0 71.012802 412.0 71.1371 119.0 71.232498 106.0 80.806503 123.0 89.0233 747.0 101.0233 706.0 102.373398 115.0 113.022797 186.0 119.033897 493.0 222.212708 340.0 245.254303 132.0 424.686188 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350594 PEPMASS=168.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 24.985 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS413:PLASMA_Frag_neg_NEG:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350594 SCANS=29055 69.007797 34.0 69.008102 119.0 69.0084 258.0 69.008598 408.0 69.008904 428.0 69.009201 284.0 69.009499 143.0 69.009697 41.0 81.009102 18.0 96.018204 19.0 96.0186 54.0 96.019096 172.0 96.019501 329.0 96.019997 483.0 96.020401 445.0 96.020897 276.0 96.021301 120.0 96.021797 31.0 97.0028 22.0 97.003197 64.0 97.0037 109.0 97.004097 142.0 97.004601 111.0 97.004997 65.0 97.005501 21.0 97.023201 19.0 97.023598 21.0 124.011398 20.0 124.0121 26.0 124.012703 64.0 124.013397 215.0 124.014099 524.0 124.014702 861.0 124.015404 999.0 124.015999 709.0 124.016701 385.0 124.017303 114.0 124.017998 29.0 125.017502 33.0 125.018097 53.0 125.018799 58.0 125.019501 40.0 125.020103 21.0 167.017807 19.0 167.018799 64.0 167.019806 122.0 167.020905 177.0 167.021896 161.0 167.022903 99.0 167.023895 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350595 PEPMASS=233.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0176 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_1:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350595 SCANS=29056 80.964104 32.0 143.049194 13.0 147.080597 12.0 161.060104 21.0 171.044693 142.0 174.031601 999.0 174.066605 11.0 189.054993 247.0 189.0914 23.0 191.108002 13.0 215.037292 15.0 215.107697 15.0 218.021896 70.0 221.041901 12.0 233.046204 262.0 233.083099 59.0 233.118607 44.0 233.154602 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350596 PEPMASS=215.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 66.0835 Da; putative annotation: N/A; putative formula: C6H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D3_NEG:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350596 SCANS=29057 54.837101 30.0 57.409901 26.0 57.484901 26.0 60.427898 26.0 71.011299 30.0 71.013298 466.0 73.0289 48.0 83.013298 73.0 85.028999 42.0 89.021103 40.0 89.023804 529.0 90.945 35.0 99.395103 32.0 101.023804 759.0 102.476097 32.0 103.039299 34.0 111.080803 38.0 111.805496 31.0 113.023903 187.0 119.0345 71.0 119.226898 27.0 123.080597 44.0 125.096497 155.0 125.872299 32.0 131.034103 80.0 135.044006 43.0 137.027695 28.0 143.034103 71.0 149.044495 50.0 151.111893 68.0 153.127701 999.0 161.0448 75.0 171.137695 41.0 173.471298 83.0 178.919693 95.0 179.055099 150.0 215.031601 147.0 215.127899 749.0 215.165298 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350597 PEPMASS=395.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 217.9595 Da; putative annotation: N/A; putative formula: C9H2N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_1_C18neg:scan:6938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350597 SCANS=29058 55.017399 62.0 57.033001 130.0 58.0284 79.0 59.009399 55.0 59.012402 767.0 71.012299 551.0 72.991402 235.0 73.027901 105.0 75.007202 417.0 79.955803 219.0 85.027901 948.0 87.007103 321.0 89.022903 195.0 95.012199 249.0 96.958603 110.0 97.027802 101.0 99.007103 301.0 103.002197 135.0 109.027901 66.0 111.007103 63.0 113.022903 803.0 114.026001 58.0 115.002098 83.0 117.017799 141.0 121.027901 307.0 126.091103 195.0 159.029099 54.0 160.051605 85.0 161.022903 59.0 161.059494 541.0 162.0634 60.0 175.023895 91.0 184.132706 90.0 187.039001 83.0 188.0466 120.0 193.034195 61.0 201.054596 64.0 202.062103 84.0 203.070404 984.0 204.073898 114.0 209.044907 113.0 216.041702 60.0 217.049896 999.0 218.053696 151.0 221.081497 68.0 229.087006 92.0 243.066406 104.0 306.171112 61.0 379.102692 88.0 386.127289 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350598 PEPMASS=447.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 298.1054 Da; putative annotation: N/A; putative formula: C14H18O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350598 SCANS=29059 50.074902 26.0 52.375 26.0 59.0126 134.0 62.572601 25.0 62.6017 26.0 69.032898 35.0 71.012398 162.0 73.028198 46.0 80.242798 34.0 85.028297 72.0 89.023201 125.0 97.587196 31.0 101.023003 176.0 113.023201 98.0 123.031502 32.0 125.651497 34.0 131.033798 67.0 138.054901 999.0 139.058395 47.0 161.044601 72.0 174.9552 102.0 175.779907 32.0 193.891296 32.0 199.357101 33.0 203.496399 32.0 204.638702 31.0 213.411102 33.0 269.104187 92.0 401.145599 372.0 402.148193 91.0 446.167389 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350599 PEPMASS=386.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 193.0468 Da; putative annotation: N/A; putative formula: C4H3N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:3583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350599 SCANS=29060 134.036499 999.0 135.037506 397.0 138.062103 47.0 149.024094 98.0 149.060699 295.0 178.024902 429.0 179.028503 81.0 193.0457 140.0 193.056396 168.0 194.057404 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350600 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dioxoheptanoic acid (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:18_DHA_ester_V70_F3:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350600 SCANS=29061 46.5303 33.0 49.352699 38.0 50.912201 34.0 55.0187 125.0 55.255798 40.0 57.034302 105.0 59.246201 33.0 63.7873 37.0 63.902699 42.0 69.0345 77.0 71.050003 476.0 73.292702 40.0 77.266296 40.0 95.050003 68.0 97.029297 147.0 99.008598 222.0 99.835197 38.0 101.2817 40.0 107.086502 56.0 115.035896 63.0 115.039803 999.0 123.081299 111.0 129.941696 41.0 147.045593 42.0 154.228195 43.0 163.113007 119.0 173.8685 41.0 176.787201 38.0 190.360901 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350601 PEPMASS=509.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 150.0303 Da; putative annotation: N/A; putative formula: C2H7N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:4070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350601 SCANS=29062 59.012402 12.0 71.012497 13.0 72.9916 102.0 109.028099 24.0 123.0438 27.0 133.028198 41.0 134.035995 19.0 135.043793 999.0 136.046997 18.0 149.023102 82.0 151.039001 11.0 161.023193 700.0 162.026596 11.0 179.033905 312.0 197.044601 207.0 267.06601 22.0 311.056702 21.0 329.065186 13.0 347.075012 12.0 359.075195 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350602 PEPMASS=180.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 40.9915 Da; putative annotation: N/A; putative formula: CH-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:7240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350602 SCANS=29063 65.015701 433.0 65.999496 496.0 66.0355 60.0 67.031403 212.0 68.014198 336.0 68.999001 184.0 71.010902 31.0 72.011803 94.0 79.954002 99.0 81.010101 166.0 81.048103 33.0 81.9925 33.0 82.035698 201.0 83.014702 67.0 84.008797 102.0 88.998299 140.0 92.017601 106.0 93.011101 999.0 95.022301 559.0 96.007698 562.0 98.023201 275.0 98.034798 238.0 98.0448 110.0 99.0215 368.0 100.004997 37.0 106.044098 38.0 108.044403 115.0 109.001099 154.0 109.035797 155.0 110.035004 233.0 111.007301 78.0 111.019798 234.0 111.031799 39.0 119.0261 565.0 122.034103 123.0 123.0186 287.0 134.036804 128.0 137.938904 348.0 138.031601 217.0 139.052902 174.0 140.030594 44.0 153.029404 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350603 PEPMASS=738.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:3 (delta mass: 179.0361 Da; putative annotation: N/A; putative formula: C6H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350603 SCANS=29064 78.955902 36.0 140.011902 74.0 196.037994 59.0 277.217407 115.0 278.220612 20.0 279.215088 18.0 279.23291 999.0 280.236389 76.0 281.24939 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350604 PEPMASS=204.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 55.013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E41_NEG:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350604 SCANS=29065 71.362701 194.0 72.016197 145.0 73.028099 153.0 80.714798 133.0 83.0494 163.0 84.007896 152.0 96.0522 205.0 98.0681 220.0 113.022797 263.0 114.026497 325.0 115.074898 134.0 116.078499 388.0 126.026703 322.0 132.132507 122.0 142.0578 832.0 144.043503 144.0 148.978302 128.0 160.038406 168.0 186.048096 999.0 204.028 234.0 204.064194 801.0 204.095901 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350605 PEPMASS=451.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 108.0935 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350605 SCANS=29066 59.0131 362.0 61.987701 168.0 68.195503 75.0 68.830597 66.0 71.013199 168.0 74.852798 68.0 75.1259 79.0 76.635696 76.0 80.1026 76.0 89.024002 416.0 89.315598 72.0 91.9142 129.0 93.3619 72.0 94.585297 78.0 98.178299 84.0 101.0243 339.0 103.497498 81.0 112.162903 86.0 112.985603 999.0 113.024399 223.0 119.034897 172.0 124.827003 78.0 125.097397 127.0 131.034607 73.0 134.980896 74.0 136.258301 77.0 142.077194 82.0 164.792603 92.0 180.973007 96.0 181.550293 97.0 262.306702 78.0 354.219604 84.0 399.424103 83.0 405.212006 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350606 PEPMASS=446.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 285.0438 Da; putative annotation: N/A; putative formula: C8H16NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350606 SCANS=29067 55.018902 13.0 58.006001 11.0 59.013901 116.0 71.014 157.0 72.009201 228.0 73.029602 49.0 74.024902 284.0 83.013901 25.0 85.029503 32.0 87.008797 13.0 89.024498 96.0 95.013702 16.0 97.029701 56.0 101.024498 159.0 104.014801 12.0 104.0354 999.0 104.0522 13.0 113.024498 72.0 115.040001 15.0 119.035004 40.0 143.034897 39.0 161.045593 194.0 179.050797 104.0 216.595093 11.0 221.046402 102.0 263.041107 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350607 PEPMASS=264.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 111.0217 Da; putative annotation: N/A; putative formula: C7HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350607 SCANS=29068 41.000801 21.0 65.0364 413.0 65.991997 16.0 67.016602 257.0 91.014 217.0 109.026001 832.0 114.030502 49.0 115.030602 35.0 135.002899 91.0 153.019897 13.0 165.0448 16.0 166.028503 16.0 193.037598 26.0 209.029602 87.0 213.029099 24.0 218.030304 83.0 236.039307 48.0 236.300598 13.0 237.0271 999.0 246.025406 196.0 247.040497 16.0 264.038391 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350608 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone (delta mass: 17.9743 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_neg_04606:scan:4833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350608 SCANS=29069 50.002998 24.0 50.882099 24.0 55.236099 23.0 57.0341 60.0 58.082802 22.0 59.013401 86.0 69.223198 25.0 71.013603 34.0 73.029198 32.0 87.008698 26.0 87.613701 26.0 90.0308 27.0 98.408997 26.0 100.464897 26.0 123.081299 25.0 124.529198 27.0 125.097298 37.0 153.055893 36.0 153.092194 45.0 167.107803 50.0 167.144302 37.0 168.649002 25.0 175.076797 129.0 181.050705 281.0 186.929901 31.0 191.294296 25.0 193.123505 192.0 195.053207 224.0 196.074402 260.0 211.076996 73.0 211.097702 48.0 211.134201 252.0 221.275299 33.0 222.054199 30.0 225.040695 919.0 237.113907 81.0 240.064194 999.0 255.032806 213.0 255.069199 334.0 255.088196 71.0 255.102295 57.0 255.124603 500.0 255.139206 72.0 255.161804 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350609 PEPMASS=282.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 115.064 Da; putative annotation: N/A; putative formula: C5H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301315_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_1_Neg:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350609 SCANS=29070 57.0336 107.0 58.028702 123.0 59.012798 201.0 71.012604 78.0 72.008102 77.0 82.028702 100.0 85.028503 83.0 86.023804 98.0 87.007698 106.0 98.023903 113.0 108.044098 115.0 110.023697 104.0 112.039398 134.0 114.054802 86.0 122.059898 132.0 124.0392 162.0 124.075897 107.0 136.0392 74.0 137.070999 65.0 138.054993 150.0 150.054993 193.0 150.091202 226.0 151.074905 68.0 151.111694 67.0 152.070801 83.0 164.070908 169.0 167.044998 110.0 176.070999 137.0 176.107193 256.0 177.090393 67.0 178.049606 78.0 178.085999 123.0 192.102097 90.0 194.080505 221.0 194.099396 77.0 194.116592 346.0 195.076706 81.0 220.061905 137.0 220.096207 222.0 220.723694 131.0 220.749695 89.0 238.072205 174.0 238.108398 999.0 238.145004 172.0 264.053589 95.0 264.085785 110.0 282.062897 204.0 282.100708 752.0 282.136292 267.0 282.172485 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350610 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 415.1631 Da; putative annotation: N/A; putative formula: C22H25NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350610 SCANS=29071 59.013199 455.0 59.116402 89.0 64.639 92.0 69.358803 89.0 71.013298 284.0 72.101303 87.0 73.029099 91.0 85.029198 148.0 89.024002 205.0 91.918297 96.0 94.121696 99.0 101.0242 333.0 111.109001 103.0 113.024902 124.0 119.034203 121.0 122.829201 120.0 151.057602 101.0 152.472504 93.0 165.055496 127.0 197.446793 121.0 202.746201 98.0 347.938293 124.0 361.166107 999.0 523.215088 617.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350611 PEPMASS=307.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methoxy-4-(2-methylpropoxy)benzoic acid (delta mass: 84.0587 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_E_NEG:scan:5667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350611 SCANS=29072 80.026901 147.0 81.030502 55.0 99.082001 132.0 100.085197 61.0 101.061302 76.0 102.064499 32.0 125.061302 999.0 126.064697 676.0 127.077003 24.0 128.081497 16.0 137.097794 441.0 138.101105 486.0 149.024994 21.0 149.097794 23.0 150.101105 22.0 163.077499 20.0 163.109695 36.0 164.083603 65.0 165.089005 80.0 166.096298 22.0 177.093399 55.0 178.098297 198.0 179.104095 217.0 181.088104 25.0 182.091797 24.0 183.139999 27.0 184.142593 50.0 191.071396 72.0 192.075806 144.0 205.0867 23.0 206.095398 408.0 207.099106 918.0 220.179504 48.0 221.155106 87.0 222.090393 55.0 222.131393 18.0 222.158997 423.0 223.093796 118.0 236.174805 56.0 246.159195 30.0 264.169708 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350612 PEPMASS=293.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Dehydroshikimic acid (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:4150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350612 SCANS=29073 67.017303 27.0 69.404404 48.0 81.033302 38.0 83.0485 24.0 93.033096 21.0 93.069504 20.0 111.043404 25.0 119.048798 42.0 121.064499 117.0 123.043701 37.0 133.064301 27.0 135.043701 99.0 136.0513 31.0 137.059204 30.0 139.001907 26.0 147.043793 101.0 147.080093 19.0 148.051605 28.0 149.059402 22.0 151.038101 38.0 157.064407 28.0 159.079498 19.0 163.038895 203.0 164.046402 47.0 165.054504 28.0 171.080093 20.0 173.059601 28.0 175.038803 129.0 175.111496 32.0 176.0466 59.0 177.054794 70.0 185.095993 115.0 187.112 45.0 189.091095 22.0 201.055099 24.0 203.106796 122.0 205.086304 22.0 213.091095 50.0 219.101807 33.0 221.117493 50.0 229.086502 101.0 231.084702 23.0 231.102097 999.0 247.097504 36.0 249.113098 314.0 275.092499 361.0 293.103485 895.0 293.139313 76.0 293.175995 42.0 293.222809 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350613 PEPMASS=559.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid (delta mass: 100.0998 Da; putative annotation: N/A; putative formula: C5H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350613 SCANS=29074 59.011501 143.0 59.012001 266.0 59.012402 383.0 59.012798 341.0 59.013199 207.0 59.013699 83.0 98.021202 227.0 98.022102 460.0 98.023003 706.0 98.023903 693.0 98.024902 442.0 98.025803 208.0 155.116196 88.0 155.117996 114.0 155.119797 89.0 163.0849 68.0 163.086899 83.0 181.090103 129.0 181.092407 403.0 181.094803 724.0 181.097107 999.0 181.099396 838.0 181.1017 503.0 181.104004 192.0 199.100998 194.0 199.103607 443.0 199.106293 714.0 199.108994 785.0 199.111603 537.0 199.114304 280.0 199.117004 81.0 241.111801 186.0 241.115402 321.0 241.118896 422.0 241.122498 333.0 241.126007 196.0 259.126099 85.0 259.130005 110.0 259.134003 85.0 317.208099 202.0 317.213501 355.0 317.218811 476.0 317.224213 384.0 317.229492 228.0 317.234894 81.0 441.229309 111.0 441.238098 127.0 441.246887 89.0 559.339172 82.0 559.351685 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350614 PEPMASS=390.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 161.0192 Da; putative annotation: N/A; putative formula: C3H7N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P3_H1-H12_NEG:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350614 SCANS=29075 78.9562 34.0 78.958603 611.0 91.029701 233.0 96.965897 56.0 96.969101 999.0 109.040199 70.0 110.036003 39.0 121.040398 81.0 138.979599 208.0 150.980103 28.0 160.961502 138.0 164.944794 15.0 168.991394 13.0 173.520599 108.0 173.5298 16.0 190.973206 17.0 192.991394 47.0 210.990799 18.0 211.002106 68.0 322.043488 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350615 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 96.0941 Da; putative annotation: N/A; putative formula: C7H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H8:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350615 SCANS=29076 54.1586 18.0 57.033798 35.0 59.013199 165.0 67.763199 20.0 69.033997 70.0 71.013298 23.0 73.029297 22.0 81.033997 47.0 83.049896 45.0 85.029198 460.0 95.050499 19.0 97.029099 98.0 97.066299 19.0 98.0009 36.0 99.044998 139.0 99.081596 36.0 101.061203 24.0 104.670303 22.0 107.455399 19.0 109.0299 36.0 111.081497 21.0 113.024498 999.0 113.097298 142.0 115.076797 52.0 125.097099 278.0 127.040199 161.0 127.0765 31.0 129.056 64.0 129.092499 80.0 141.091995 91.0 143.071304 28.0 153.019897 25.0 155.107895 26.0 157.013901 42.0 159.104004 22.0 165.128494 158.0 167.107101 23.0 169.932205 19.0 180.989105 23.0 181.124207 46.0 183.139496 51.0 187.098007 214.0 209.118896 99.0 209.154007 106.0 225.489502 21.0 227.166306 33.0 253.144501 75.0 271.119598 86.0 271.156189 118.0 271.192108 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350616 PEPMASS=415.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 280.2293 Da; putative annotation: N/A; putative formula: C20H28N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:3939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350616 SCANS=29077 50.367699 43.0 57.033901 550.0 58.6007 42.0 59.013599 55.0 59.407101 44.0 71.049797 66.0 81.034599 56.0 92.041801 202.0 92.995399 127.0 95.049896 80.0 101.365997 51.0 108.723801 59.0 116.983597 70.0 121.014 58.0 164.221802 60.0 176.886993 80.0 190.863602 59.0 195.568695 52.0 202.983398 60.0 216.983704 108.0 240.985001 115.0 257.225098 230.0 259.203613 73.0 266.989502 62.0 278.986389 116.0 279.231506 71.0 314.985413 81.0 327.269196 138.0 328.982086 256.0 353.248901 166.0 354.982513 70.0 371.258789 999.0 372.262695 145.0 394.975494 110.0 397.238495 90.0 415.247589 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350617 PEPMASS=342.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 163.8225 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350617 SCANS=29078 59.013199 102.0 59.013699 150.0 59.014099 140.0 71.0131 115.0 71.013702 157.0 71.014198 131.0 89.022499 152.0 89.0233 287.0 89.024101 421.0 89.024902 391.0 89.025703 241.0 89.026497 102.0 90.027397 109.0 90.028297 101.0 101.023201 150.0 101.0242 204.0 101.0252 171.0 101.0261 101.0 119.034103 122.0 119.0354 134.0 119.036598 90.0 131.045105 110.0 131.0466 118.0 146.9375 93.0 146.939194 114.0 146.960602 108.0 146.962296 95.0 161.043594 87.0 161.045593 113.0 162.048599 102.0 162.050598 92.0 173.102798 129.0 173.104996 135.0 173.107193 89.0 174.949295 151.0 174.951508 432.0 174.953705 750.0 174.955902 999.0 174.958099 800.0 174.960297 469.0 174.962494 154.0 179.054092 116.0 179.056396 150.0 179.058594 115.0 180.057999 119.0 180.060303 137.0 180.062607 95.0 342.107208 109.0 342.11319 132.0 342.119202 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350618 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 200.1048 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-2-E116_IR002__185:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350618 SCANS=29079 59.012199 541.0 61.648701 87.0 71.012199 999.0 73.027901 146.0 75.129997 71.0 80.015099 80.0 85.027802 222.0 89.022797 186.0 94.517097 81.0 99.006798 97.0 101.022697 547.0 113.022797 372.0 161.044495 180.0 168.507904 79.0 247.119598 647.0 247.141998 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350619 PEPMASS=653.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 504.3829 Da; putative annotation: N/A; putative formula: C32H48N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097180_n:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350619 SCANS=29080 56.798302 143.0 59.012299 750.0 60.3274 135.0 63.815498 183.0 71.012299 442.0 72.991302 248.0 89.023003 791.0 101.022903 524.0 105.493103 158.0 113.023102 260.0 115.088203 164.0 119.0336 319.0 125.096199 807.0 131.033905 192.0 152.994705 447.0 171.102798 231.0 187.096802 999.0 217.1082 203.0 255.233597 233.0 288.0112 164.0 566.21167 159.0 653.452698 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350620 PEPMASS=543.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 364.153 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350620 SCANS=29081 55.017601 55.0 58.004601 64.0 59.012501 254.0 71.012497 999.0 72.991699 97.0 73.028198 136.0 75.007301 28.0 83.012398 91.0 85.028099 268.0 87.007301 63.0 89.023201 677.0 95.012398 63.0 99.007599 131.0 101.023201 777.0 109.0644 53.0 113.023201 421.0 116.9272 86.0 119.033798 304.0 121.064598 523.0 123.043602 49.0 125.095299 27.0 133.064896 222.0 135.080307 54.0 139.075104 67.0 143.034195 47.0 149.044205 31.0 151.075394 574.0 159.028702 28.0 161.044907 112.0 163.0755 56.0 165.054703 228.0 165.091202 104.0 169.086304 104.0 177.055496 29.0 179.055405 58.0 183.065201 161.0 183.101593 65.0 197.0811 189.0 209.079605 27.0 313.129395 468.0 345.124298 91.0 357.118988 271.0 375.128601 58.0 377.145203 752.0 389.145386 546.0 407.155487 198.0 481.174408 31.0 513.197388 552.0 525.197571 667.0 543.20813 467.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350621 PEPMASS=470.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 277.0943 Da; putative annotation: Prulaurasin; putative formula: C14H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350621 SCANS=29082 52.238701 65.0 59.013302 94.0 62.1591 22.0 63.702801 21.0 63.988098 23.0 71.013702 181.0 72.992897 35.0 73.029404 29.0 73.745102 19.0 75.008598 205.0 78.656097 20.0 79.359596 26.0 85.029198 75.0 87.0084 61.0 88.309601 23.0 89.024101 79.0 91.523697 24.0 99.008301 71.0 103.004097 30.0 113.024498 354.0 119.580902 25.0 121.8582 24.0 129.188797 22.0 131.037003 43.0 131.8965 22.0 139.210495 25.0 144.585495 23.0 157.013901 32.0 161.045593 120.0 173.045197 25.0 175.024094 104.0 189.890503 25.0 198.635803 27.0 256.882202 26.0 275.072906 26.0 277.058197 37.0 404.954987 27.0 470.129791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350622 PEPMASS=543.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 40.1196 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:11023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350622 SCANS=29083 51.1203 153.0 52.573101 121.0 52.973801 122.0 54.698399 152.0 55.250301 134.0 56.268501 132.0 57.121899 140.0 57.839001 156.0 59.013 675.0 62.275902 133.0 64.369598 138.0 64.574501 152.0 65.922501 128.0 68.126503 139.0 68.9179 147.0 70.578903 162.0 71.0131 478.0 77.813904 156.0 83.050102 139.0 85.478996 144.0 85.9851 152.0 88.115196 148.0 88.459198 150.0 89.023903 999.0 90.545502 163.0 96.292397 141.0 97.1521 146.0 101.023804 350.0 112.985497 967.0 113.0243 303.0 114.640602 135.0 116.164703 154.0 119.034798 514.0 121.029701 277.0 122.009102 166.0 137.811203 164.0 141.853699 164.0 142.199707 175.0 143.792999 174.0 169.014008 298.0 179.056396 156.0 189.091705 227.0 190.968994 199.0 205.087006 226.0 223.133408 179.0 311.130188 195.0 379.908813 189.0 385.596008 212.0 393.357605 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350623 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 304.1316 Da; putative annotation: N/A; putative formula: C12H17N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_075:scan:3404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350623 SCANS=29084 51.883301 124.0 55.031502 141.0 57.0336 552.0 59.012901 999.0 71.012901 184.0 71.0495 198.0 72.992401 405.0 73.028297 510.0 80.915604 162.0 83.049301 249.0 85.028503 252.0 87.007401 755.0 87.0439 231.0 89.204498 148.0 95.049103 173.0 97.028297 256.0 97.064301 181.0 99.044296 245.0 109.064598 280.0 111.043404 268.0 113.0606 247.0 115.003799 153.0 115.040901 180.0 116.927002 325.0 123.080902 209.0 125.022903 166.0 125.059998 298.0 126.902901 246.0 135.080704 187.0 137.0961 199.0 139.076294 221.0 149.059494 186.0 153.052704 186.0 291.593811 146.0 393.200806 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350624 PEPMASS=517.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 356.1966 Da; putative annotation: N/A; putative formula: C26H28O-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350624 SCANS=29085 52.355701 36.0 52.428398 34.0 58.049599 35.0 59.0131 438.0 71.013298 229.0 71.638496 41.0 72.374397 42.0 73.0289 145.0 76.013496 43.0 82.163399 37.0 83.013 68.0 85.028999 168.0 89.023903 241.0 92.8461 41.0 98.635201 44.0 99.008698 59.0 101.0242 621.0 111.375801 49.0 113.024498 258.0 113.8237 47.0 157.828506 56.0 161.045395 127.0 179.056396 95.0 216.871597 43.0 224.611801 47.0 319.212494 603.0 443.829895 63.0 481.264801 999.0 497.223785 226.0 517.240479 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350625 PEPMASS=420.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 259.1501 Da; putative annotation: N/A; putative formula: C15H21N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:10702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350625 SCANS=29086 51.077702 13.0 52.402302 13.0 57.033798 17.0 59.013199 158.0 63.789101 16.0 69.923798 15.0 71.013298 111.0 73.028999 142.0 73.175201 16.0 73.468002 18.0 77.455803 19.0 83.013397 21.0 85.028999 38.0 89.024101 62.0 91.9132 34.0 97.029404 134.0 101.0243 522.0 102.027603 44.0 113.024498 132.0 115.040001 51.0 117.9674 17.0 119.035004 118.0 125.0242 33.0 127.436401 16.0 135.045395 21.0 143.035004 198.0 143.0401 20.0 144.038605 39.0 165.128494 392.0 165.134903 31.0 166.131897 110.0 166.746597 22.0 183.139099 999.0 184.142303 261.0 187.039597 19.0 191.056595 41.0 191.550903 20.0 193.700607 17.0 197.155197 26.0 209.118301 45.0 227.119797 17.0 227.128998 878.0 228.132294 270.0 229.134796 20.0 270.015594 21.0 332.355988 19.0 417.273804 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350626 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350626 SCANS=29087 71.012299 378.0 72.116898 46.0 72.991699 49.0 75.225403 47.0 79.9561 58.0 80.963799 340.0 85.028603 66.0 89.023201 204.0 93.032997 127.0 101.022797 61.0 107.048798 999.0 108.020599 239.0 120.052002 59.0 120.132698 54.0 121.028702 176.0 135.008499 51.0 135.044098 528.0 135.064697 66.0 135.080307 790.0 135.089493 71.0 136.954102 52.0 141.018295 100.0 151.039093 126.0 154.173996 70.0 178.815201 165.0 178.998901 259.0 179.034195 609.0 179.070999 162.0 179.470001 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350627 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RHAMNOSE (delta mass: 214.1723 Da; putative annotation: N/A; putative formula: C16H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:4203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350627 SCANS=29088 57.033401 137.0 58.0051 58.0 59.012798 888.0 69.0336 201.0 71.012703 133.0 72.991997 42.0 73.028397 273.0 81.033501 45.0 83.049103 396.0 85.028397 343.0 85.064697 169.0 94.923698 68.0 95.049004 82.0 97.028099 44.0 97.064903 246.0 99.043999 65.0 101.060303 65.0 107.085403 63.0 109.064796 66.0 111.044601 67.0 113.050598 50.0 113.0597 859.0 121.064697 42.0 121.100998 101.0 127.075302 57.0 135.080505 48.0 135.116699 135.0 137.095703 127.0 141.055099 255.0 147.080902 41.0 149.132202 46.0 161.132294 45.0 163.075195 40.0 165.091095 74.0 181.086105 130.0 189.164505 164.0 217.159302 62.0 221.555405 65.0 221.578705 67.0 231.174698 70.0 233.154602 551.0 247.170105 42.0 257.153687 64.0 261.150299 62.0 263.163788 62.0 275.165497 156.0 291.160095 79.0 333.208588 49.0 353.924713 41.0 377.236694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350628 PEPMASS=688.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 513.4745 Da; putative annotation: N/A; putative formula: C31H63NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350628 SCANS=29089 55.450699 31.0 57.032902 62.0 57.205799 32.0 59.012199 185.0 61.9869 25.0 71.012299 394.0 72.991402 110.0 73.028999 28.0 75.007202 122.0 82.461304 27.0 85.027901 330.0 87.007202 151.0 89.022598 130.0 89.091904 26.0 91.807899 61.0 99.007103 45.0 99.107498 30.0 113.022903 584.0 117.018204 45.0 126.236504 29.0 128.207306 32.0 135.920502 33.0 175.023102 40.0 180.376297 31.0 182.261093 30.0 183.174805 69.0 201.110901 32.0 202.096207 32.0 242.9841 32.0 254.212402 65.0 316.983307 31.0 343.909607 30.0 494.458405 51.0 512.463623 73.0 688.498901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350629 PEPMASS=237.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 58.8762 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350629 SCANS=29090 50.187302 119.0 53.881001 106.0 56.281101 116.0 56.9319 102.0 57.721901 91.0 59.013699 879.0 67.372902 104.0 71.013802 472.0 72.993103 220.0 73.029503 435.0 75.008499 95.0 77.550797 97.0 85.029503 257.0 87.008698 290.0 89.024498 695.0 90.991402 237.0 91.040001 614.0 96.960197 585.0 101.024399 729.0 113.024597 322.0 119.034698 155.0 126.0923 154.0 147.030106 114.0 150.017197 320.0 156.947601 98.0 161.045303 109.0 165.077301 112.0 188.939301 839.0 189.028 280.0 190.009995 627.0 193.073593 164.0 193.0979 120.0 194.118195 270.0 197.006699 106.0 199.010193 634.0 206.949997 313.0 207.039001 349.0 216.326202 156.0 223.095093 103.0 236.869904 357.0 237.098206 199.0 237.124298 999.0 237.871506 788.0 237.932602 136.0 238.108505 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350630 PEPMASS=715.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 374.2126 Da; putative annotation: N/A; putative formula: C19H34O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350630 SCANS=29091 51.705002 23.0 55.894199 22.0 56.149399 23.0 56.5872 48.0 59.014099 266.0 59.473801 45.0 61.676601 30.0 70.059097 21.0 71.014198 158.0 79.481003 48.0 85.029701 27.0 89.025002 210.0 99.607201 31.0 101.025101 202.0 113.025101 94.0 119.035698 84.0 195.104507 31.0 207.102402 54.0 305.143799 37.0 329.213409 466.0 331.227203 225.0 347.224609 370.0 373.202789 51.0 491.259003 31.0 509.27829 939.0 509.430786 14.0 517.244873 84.0 535.257324 866.0 535.4198 21.0 537.271118 36.0 553.269409 375.0 714.995483 36.0 715.32251 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350631 PEPMASS=558.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 5'-phosphosulfate (delta mass: 132.0605 Da; putative annotation: N/A; putative formula: C6H12OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF7-09102018-3:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350631 SCANS=29092 78.956497 607.0 81.227997 196.0 83.514999 196.0 96.976898 392.0 134.061905 196.0 137.489899 196.0 158.931396 607.0 174.980499 196.0 176.928101 196.0 192.984299 196.0 211.003098 392.0 212.937195 196.0 219.680695 196.0 226.287201 196.0 230.940308 196.0 272.949585 196.0 297.888214 196.0 328.028107 196.0 345.836487 196.0 346.065002 999.0 348.66449 196.0 350.670685 196.0 353.202606 196.0 408.026886 196.0 426.006195 196.0 470.068115 196.0 558.076172 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350632 PEPMASS=276.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxynojirimycin (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350632 SCANS=29093 59.012501 70.0 69.0644 124.0 69.068497 382.0 69.5373 57.0 72.044296 54.0 73.028198 107.0 96.0448 63.0 96.080704 61.0 96.7771 160.0 98.023598 999.0 99.0075 85.0 114.054802 58.0 139.436096 53.0 144.065506 101.0 200.092499 104.0 226.071793 812.0 244.082108 740.0 260.974396 54.0 276.108398 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350633 PEPMASS=150.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 23.9981 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B5_Hilic_neg:scan:8163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350633 SCANS=29094 64.001503 402.0 65.014198 810.0 65.998398 729.0 67.0299 999.0 68.012901 651.0 79.026802 447.0 79.9506 128.0 79.959099 193.0 80.961304 65.0 81.045303 258.0 82.020203 455.0 93.010696 208.0 95.020798 140.0 108.016403 149.0 109.038399 450.0 120.020401 79.0 121.937698 713.0 122.036903 159.0 123.019501 955.0 149.996094 176.0 150.014099 264.0 150.028107 615.0 150.069199 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350634 PEPMASS=611.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 136.0578 Da; putative annotation: N/A; putative formula: C2H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096841_n:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350634 SCANS=29095 57.956902 58.0 59.012299 378.0 71.012199 170.0 78.957199 51.0 89.022797 200.0 96.4002 51.0 99.043503 123.0 101.022797 134.0 101.734901 54.0 112.259804 51.0 112.504501 63.0 113.023003 112.0 114.5681 55.0 119.033798 120.0 137.022995 89.0 147.601501 61.0 153.054199 76.0 166.509995 61.0 167.033707 114.0 176.900803 52.0 195.065796 65.0 197.044907 287.0 207.138306 408.0 223.187195 56.0 251.128601 999.0 431.191193 165.0 580.300171 66.0 611.249512 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350635 PEPMASS=293.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 130.0279 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350635 SCANS=29096 56.602402 11.0 57.033401 13.0 59.012402 254.0 68.926804 12.0 71.012604 32.0 71.469902 12.0 74.989502 26.0 76.534798 15.0 79.956398 20.0 80.963997 153.0 85.028503 73.0 87.007599 999.0 87.013 25.0 88.038902 17.0 89.0233 143.0 96.958504 15.0 99.043297 48.0 100.039803 13.0 101.023499 32.0 111.0438 19.0 113.023102 23.0 115.0383 23.0 125.113998 14.0 127.039299 19.0 130.088898 16.0 130.982803 21.0 131.033997 17.0 141.054398 26.0 141.065506 15.0 144.064896 84.0 145.048996 50.0 145.068893 18.0 150.952499 20.0 156.048904 14.0 158.977295 24.0 178.949005 69.0 213.024002 83.0 217.401505 17.0 222.966202 12.0 233.066803 97.0 251.078995 29.0 293.090912 23.0 293.2146 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350636 PEPMASS=993.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 814.4003 Da; putative annotation: N/A; putative formula: C41H58N4O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350636 SCANS=29097 71.012604 122.0 73.028099 29.0 89.023102 203.0 101.023102 229.0 111.0075 15.0 113.023003 84.0 119.033798 114.0 125.023499 29.0 131.033798 26.0 143.033997 44.0 161.044601 70.0 179.055298 53.0 200.607605 16.0 206.042099 16.0 221.065399 31.0 245.065994 42.0 252.226898 16.0 263.077515 61.0 303.227112 17.0 325.934509 15.0 410.357208 17.0 579.307617 17.0 605.333984 84.0 623.34021 27.0 767.392212 35.0 785.397583 106.0 947.449829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350637 PEPMASS=771.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 622.3735 Da; putative annotation: N/A; putative formula: C35H50N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350637 SCANS=29098 55.249599 137.0 59.012501 201.0 71.012398 268.0 89.022797 213.0 96.269203 133.0 101.022903 143.0 113.022797 145.0 114.8675 138.0 149.044403 189.0 151.517899 196.0 176.972595 143.0 208.749298 144.0 212.590805 141.0 232.799606 149.0 276.124695 160.0 282.079193 143.0 575.35907 161.0 707.405823 163.0 716.848022 142.0 725.411926 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350638 PEPMASS=715.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 356.0886 Da; putative annotation: N/A; putative formula: C13H17N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350638 SCANS=29099 72.9916 75.0 75.217796 19.0 80.272301 20.0 87.131699 22.0 91.7967 24.0 91.801598 44.0 102.654099 19.0 109.028198 49.0 116.927002 58.0 117.032501 26.0 121.028099 24.0 121.711601 20.0 123.043404 111.0 133.028305 177.0 134.035904 39.0 135.033203 28.0 135.043793 999.0 136.047394 56.0 137.023407 41.0 147.007004 29.0 147.043594 35.0 149.022995 35.0 151.0392 35.0 160.015701 21.0 161.009705 24.0 161.0233 546.0 162.540298 22.0 177.019104 33.0 178.026398 41.0 179.033997 953.0 179.057404 29.0 180.037506 43.0 181.650208 20.0 181.8479 19.0 193.049606 129.0 193.065399 37.0 197.044495 77.0 205.994003 19.0 211.060699 38.0 236.586105 21.0 237.056 99.0 267.065887 55.0 285.041107 22.0 309.04071 59.0 311.053314 43.0 373.092102 57.0 408.54129 21.0 502.821503 19.0 503.098907 25.0 554.696106 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350639 PEPMASS=1184.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 843.6093 Da; putative annotation: N/A; putative formula: C47H81N5O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample14_1332_Pellet_1LNEG:scan:6292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350639 SCANS=29100 85.028603 120.0 89.023499 306.0 97.028198 124.0 101.023399 504.0 105.067802 55.0 113.0233 328.0 119.033798 316.0 125.023399 105.0 131.034103 80.0 141.655701 70.0 143.0336 99.0 161.044907 162.0 171.028793 59.0 179.055603 130.0 221.066696 79.0 237.222305 133.0 254.130798 55.0 254.248093 59.0 267.211487 57.0 280.263489 284.0 304.610809 60.0 367.126801 75.0 517.676514 69.0 536.505493 999.0 698.559387 962.0 860.609985 188.0 1006.666626 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350640 PEPMASS=241.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2039_neg:scan:3875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350640 SCANS=29101 57.0341 126.0 59.013302 150.0 68.995399 201.0 71.049698 51.0 72.992699 59.0 73.029099 50.0 80.964897 53.0 83.050003 107.0 85.029297 65.0 87.008598 181.0 95.050102 125.0 99.044899 90.0 109.029297 91.0 109.065697 107.0 111.044899 83.0 113.0243 49.0 121.065903 46.0 123.044899 78.0 123.081398 56.0 125.060699 63.0 125.097099 47.0 127.076302 167.0 127.087601 267.0 128.071503 74.0 135.081497 200.0 137.060501 90.0 138.068298 49.0 139.0401 46.0 139.076508 138.0 153.019394 129.0 153.055695 59.0 153.091904 999.0 161.097 61.0 169.087006 51.0 171.077393 575.0 179.071503 139.0 179.107605 246.0 181.086807 85.0 195.102295 90.0 197.027603 115.0 197.081696 622.0 197.118195 193.0 199.097397 103.0 223.060806 54.0 223.097397 71.0 240.9991 46.0 241.017303 251.0 241.069504 375.0 241.082397 126.0 241.108002 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350641 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 195.1016 Da; putative annotation: N/A; putative formula: C9H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-1-433-4-R_IR02__014:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350641 SCANS=29102 58.029499 85.0 59.012402 129.0 60.773102 88.0 61.856499 91.0 69.157097 95.0 89.022797 265.0 95.172302 101.0 105.602303 107.0 143.854095 96.0 151.031601 100.0 154.035202 104.0 186.830795 108.0 206.026596 123.0 240.314102 104.0 242.170197 106.0 341.108307 999.0 358.428802 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350642 PEPMASS=481.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 256.2192 Da; putative annotation: N/A; putative formula: C19H28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2015_1:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350642 SCANS=29103 52.929699 100.0 55.0187 265.0 57.034401 162.0 59.013802 142.0 66.309502 101.0 71.013901 541.0 72.993401 185.0 75.009102 999.0 75.421799 92.0 77.045403 114.0 85.0299 196.0 90.710403 101.0 135.187195 106.0 255.211807 112.0 433.769501 146.0 446.431488 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350643 PEPMASS=222.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 73.7843 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:PB1_neg_2:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350643 SCANS=29104 59.012901 383.0 66.384102 87.0 71.013 133.0 85.028603 144.0 87.007797 310.0 89.0233 451.0 96.959099 262.0 99.007698 166.0 110.9748 361.0 113.023003 128.0 130.999802 92.0 131.035095 132.0 176.836594 999.0 184.0177 98.0 222.842606 827.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350644 PEPMASS=272.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 59.0255 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_0HRS_3_Lipid_022_NEG_23Nov16_Precious_HSS-T3_A924:scan:7356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350644 SCANS=29105 62.165298 29.0 72.000999 57.0 75.166298 72.0 91.122597 35.0 98.185699 58.0 113.002197 31.0 122.136703 31.0 128.115906 101.0 130.451401 31.0 152.350601 36.0 154.021301 77.0 156.923904 168.0 158.260406 35.0 159.238907 45.0 160.313507 74.0 164.171402 51.0 166.339005 44.0 168.027603 84.0 170.130905 259.0 172.217896 30.0 174.003906 51.0 180.238098 29.0 182.302307 92.0 184.234695 158.0 186.4198 34.0 187.093307 59.0 188.274506 63.0 190.192993 110.0 196.148697 51.0 198.177902 44.0 200.254196 134.0 200.996994 111.0 202.231094 55.0 210.208801 49.0 212.1604 685.0 213.120102 191.0 214.141495 568.0 215.231903 46.0 217.070602 43.0 218.171402 98.0 226.191193 36.0 228.140701 999.0 229.374207 134.0 230.258408 62.0 231.117294 67.0 236.227798 57.0 237.762695 28.0 245.271301 183.0 254.217804 391.0 255.387405 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350645 PEPMASS=433.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 173.9831 Da; putative annotation: N/A; putative formula: C4H3N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350645 SCANS=29106 51.246799 20.0 58.3176 20.0 63.124298 22.0 71.866501 20.0 72.167297 20.0 79.956902 88.0 80.964798 24.0 95.013603 131.0 95.952202 45.0 96.959999 971.0 98.2659 22.0 118.941803 155.0 123.008797 202.0 125.024399 578.0 126.962502 19.0 138.970703 195.0 144.428604 20.0 164.986694 38.0 168.006607 56.0 169.014099 396.0 180.979797 25.0 198.991898 40.0 201.399307 21.0 225.007599 209.0 227.035904 23.0 241.003296 79.0 243.0298 26.0 255.029602 91.0 271.024292 209.0 300.028107 134.0 301.035095 43.0 368.441406 23.0 389.016602 27.0 433.005798 999.0 433.0755 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350646 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 156.0787 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350646 SCANS=29107 57.033501 104.0 59.012699 285.0 69.033302 76.0 71.012802 192.0 72.991997 234.0 73.028397 309.0 75.007797 221.0 83.012802 255.0 83.049103 204.0 85.028503 281.0 87.007698 143.0 87.0439 121.0 89.023201 85.0 95.048698 69.0 97.028297 71.0 99.044197 154.0 101.023399 208.0 101.058998 69.0 109.028503 95.0 109.064796 82.0 111.0439 144.0 113.023102 175.0 113.059799 131.0 115.0392 125.0 123.043999 65.0 123.080704 403.0 124.039101 86.0 125.059898 104.0 127.038803 86.0 129.054398 83.0 137.059601 104.0 138.054596 71.0 139.039902 69.0 139.075195 78.0 141.054504 117.0 145.050797 69.0 149.058807 69.0 159.065506 197.0 167.070602 197.0 185.081604 95.0 199.097 65.0 220.201904 293.0 231.113907 64.0 257.128113 66.0 275.099213 77.0 275.140106 170.0 283.118103 99.0 301.128204 155.0 319.088715 137.0 319.138214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350647 PEPMASS=755.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 576.1465 Da; putative annotation: 1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl)-2-O-hexopyranosylhexitol; putative formula: C27H28O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350647 SCANS=29108 59.012402 624.0 68.313103 114.0 71.012299 622.0 78.067398 128.0 85.027901 272.0 89.023003 842.0 91.798203 745.0 96.968002 161.0 101.023003 999.0 102.254997 169.0 113.022797 538.0 114.447998 128.0 115.155602 137.0 116.927299 267.0 119.033203 416.0 123.044197 203.0 135.044098 225.0 136.773605 157.0 137.023407 356.0 179.033401 172.0 179.055099 173.0 221.066299 340.0 296.068787 780.0 297.075714 323.0 300.4216 133.0 311.053101 161.0 323.054688 177.0 325.071594 333.0 353.066986 855.0 354.071899 217.0 365.062592 180.0 383.077606 647.0 395.076385 154.0 425.086212 173.0 515.118713 466.0 545.12793 241.0 635.153198 255.0 690.922729 152.0 736.880188 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350648 PEPMASS=107.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_WT1_NEG:scan:4063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350648 SCANS=29109 58.0056 84.0 59.013401 999.0 71.013603 50.0 72.992897 77.0 89.024597 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350649 PEPMASS=651.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 472.3056 Da; putative annotation: N/A; putative formula: C27H44N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:22855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350649 SCANS=29110 52.506199 39.0 56.060699 38.0 57.034698 474.0 59.014 392.0 60.019798 39.0 71.013901 216.0 85.029701 259.0 87.009102 126.0 89.024696 195.0 97.075203 40.0 101.024902 161.0 101.864799 36.0 113.024696 69.0 119.0355 84.0 120.996803 401.0 125.024696 93.0 129.025604 36.0 135.915802 40.0 141.0177 59.0 154.483398 40.0 179.056305 61.0 235.083206 113.0 253.093903 62.0 253.218094 999.0 397.13681 737.0 415.145996 284.0 631.554382 40.0 648.41803 41.0 651.289429 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350650 PEPMASS=551.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 370.1621 Da; putative annotation: N/A; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097001_n:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350650 SCANS=29111 59.009602 12.0 59.012402 197.0 71.012299 84.0 73.028 83.0 75.007202 58.0 78.957397 11.0 85.028198 46.0 87.007301 23.0 89.023003 146.0 101.023003 199.0 103.038696 74.0 113.023102 22.0 115.038597 50.0 119.033501 37.0 125.022797 15.0 127.038399 16.0 131.033798 64.0 139.039093 12.0 143.033905 76.0 145.0495 22.0 149.044495 24.0 153.054596 19.0 163.060303 148.0 163.112 34.0 167.033493 14.0 175.039093 16.0 180.042694 23.0 181.048996 11.0 181.122498 445.0 189.055099 18.0 190.062897 77.0 191.070908 14.0 193.050598 30.0 194.058105 23.0 205.071198 92.0 205.087006 100.0 207.066406 30.0 207.103394 16.0 208.0737 192.0 221.080795 12.0 222.088898 44.0 223.097702 17.0 225.1129 570.0 344.129211 23.0 359.150513 999.0 389.164612 16.0 419.175995 12.0 477.138092 17.0 505.264709 13.0 551.230286 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350651 PEPMASS=261.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350651 SCANS=29112 57.033699 77.0 59.012798 326.0 69.033699 86.0 71.012802 203.0 72.991997 201.0 73.028503 337.0 75.007698 177.0 81.0336 51.0 83.012802 54.0 83.0494 122.0 85.028397 186.0 87.007797 128.0 87.044296 125.0 89.023399 163.0 95.049301 103.0 97.028801 104.0 97.064903 76.0 99.007698 55.0 99.043999 148.0 101.0233 145.0 109.065201 64.0 111.044197 149.0 113.023499 59.0 113.060204 73.0 115.0392 117.0 123.044601 81.0 123.0811 54.0 125.0233 80.0 125.059998 107.0 127.039597 64.0 137.060501 62.0 137.096695 52.0 139.075897 69.0 141.055099 105.0 145.0504 64.0 149.060303 72.0 153.054794 142.0 157.0504 89.0 159.065704 68.0 181.0867 85.0 183.065704 54.0 185.080795 53.0 199.0979 103.0 201.112396 116.0 221.106903 127.0 229.072205 117.0 243.086594 181.0 243.125793 52.0 261.097992 999.0 261.133392 335.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350652 PEPMASS=313.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 134.0478 Da; putative annotation: N/A; putative formula: C7H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:4157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350652 SCANS=29113 52.6357 20.0 59.013199 586.0 71.013603 61.0 89.024101 137.0 101.024696 48.0 108.021698 25.0 113.023697 27.0 119.034798 37.0 121.040703 999.0 131.0354 32.0 133.495499 22.0 149.0457 60.0 152.011597 39.0 163.802994 28.0 179.056305 50.0 181.071793 90.0 191.056503 61.0 213.819702 29.0 253.082703 387.0 313.113586 379.0 313.170288 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350653 PEPMASS=387.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 208.2664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:12866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350653 SCANS=29114 52.951801 91.0 56.468601 78.0 59.0131 186.0 67.569199 82.0 71.013298 172.0 72.992599 120.0 76.587898 93.0 79.082703 88.0 79.999298 104.0 84.070602 99.0 87.614502 88.0 89.024101 380.0 96.599197 86.0 96.969597 116.0 101.024399 104.0 102.855797 104.0 107.033501 103.0 113.024399 145.0 113.044403 99.0 119.074501 97.0 122.8088 113.0 149.604202 95.0 150.622192 98.0 154.296997 105.0 179.056396 117.0 203.682693 96.0 224.991302 107.0 235.169998 153.0 275.201111 217.0 293.212311 999.0 321.517303 121.0 341.109314 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350654 PEPMASS=672.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glutathione (reduced) (delta mass: 366.2043 Da; putative annotation: N/A; putative formula: C20H30O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350654 SCANS=29115 58.4244 75.0 66.232597 76.0 71.107101 78.0 74.023697 311.0 80.263199 80.0 86.023903 122.0 99.055702 274.0 128.034393 873.0 143.045593 999.0 146.044907 110.0 170.933304 95.0 179.045593 253.0 210.088303 386.0 224.088593 91.0 254.079498 396.0 272.089508 633.0 306.076385 136.0 580.480225 99.0 660.296326 96.0 672.300171 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350655 PEPMASS=587.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 84.0284 Da; putative annotation: N/A; putative formula: C3H4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096826_n:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350655 SCANS=29116 56.079399 87.0 59.012299 507.0 62.966499 101.0 65.666603 90.0 71.012299 284.0 73.028 145.0 85.028099 183.0 86.843697 95.0 89.022797 298.0 96.958603 733.0 98.308098 110.0 101.023003 141.0 113.023102 144.0 121.028503 220.0 124.444298 116.0 153.445206 105.0 165.055695 128.0 175.097 390.0 181.049698 148.0 209.047699 116.0 309.111603 138.0 419.174988 325.0 489.177887 999.0 551.21228 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350656 PEPMASS=241.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 35.0647 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67RZM_BESC-847-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run464:scan:4281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350656 SCANS=29117 52.763302 56.0 59.012901 79.0 63.466099 56.0 67.067703 65.0 69.479202 69.0 69.844902 64.0 71.0131 60.0 78.188904 68.0 89.024101 76.0 89.397102 63.0 101.024101 109.0 112.167297 65.0 145.377502 65.0 181.071701 999.0 193.468796 93.0 206.024796 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350657 PEPMASS=187.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_SEP_05916_neg:scan:3466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350657 SCANS=29118 51.585999 11.0 51.666302 14.0 55.244801 11.0 56.308498 11.0 57.075901 12.0 58.448002 12.0 58.869801 12.0 60.4282 13.0 61.9706 12.0 65.041199 12.0 65.042999 13.0 65.143898 12.0 73.221703 12.0 79.464897 14.0 99.925903 21.0 116.050499 999.0 116.054001 17.0 117.053497 13.0 118.904099 88.0 125.097397 22.0 143.024902 18.0 144.045395 114.0 186.905807 25.0 186.989197 13.0 187.040405 52.0 187.051193 512.0 187.059402 15.0 187.076401 70.0 187.088104 24.0 187.097397 174.0 187.112198 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350658 PEPMASS=1199.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 1020.389 Da; putative annotation: N/A; putative formula: C55H60N2O17) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350658 SCANS=29119 57.4743 41.0 59.014099 377.0 64.070503 35.0 68.649002 34.0 71.014198 329.0 73.029999 177.0 83.014603 45.0 85.030098 69.0 89.024803 317.0 95.014297 33.0 101.024803 312.0 113.024803 317.0 119.035797 157.0 143.036499 39.0 146.151093 32.0 161.046295 68.0 179.057495 86.0 214.020294 34.0 219.762894 31.0 228.222397 33.0 283.026306 60.0 293.005493 53.0 293.047089 999.0 311.057587 314.0 333.042297 56.0 413.089203 710.0 457.11731 72.0 517.267822 969.0 535.278381 513.0 561.057495 75.0 577.159424 572.0 577.289429 282.0 681.099426 64.0 729.206421 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350659 PEPMASS=896.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 715.4291 Da; putative annotation: N/A; putative formula: C53H53N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096882_n:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350659 SCANS=29120 52.539398 29.0 59.012402 999.0 67.120697 27.0 69.033096 380.0 71.012299 360.0 73.027901 116.0 83.012299 32.0 85.028 149.0 88.811699 31.0 89.022903 515.0 91.535301 30.0 94.337502 36.0 95.048798 924.0 96.0522 41.0 97.624496 35.0 101.022903 604.0 101.631401 29.0 103.038498 161.0 113.022903 220.0 115.0382 43.0 119.0336 271.0 121.0644 455.0 125.023201 43.0 127.050301 48.0 127.672897 35.0 130.085907 41.0 131.033798 91.0 143.033707 141.0 145.049698 55.0 147.080399 162.0 156.088806 37.0 163.060104 140.0 173.095398 36.0 192.087204 36.0 205.070999 93.0 358.208313 36.0 411.578003 38.0 618.346375 44.0 704.435608 89.0 850.491882 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350660 PEPMASS=455.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 261.9646 Da; putative annotation: N/A; putative formula: C5H2N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350660 SCANS=29121 57.0331 103.0 59.0126 455.0 71.012497 350.0 72.991699 285.0 73.028 77.0 75.007301 348.0 79.955902 168.0 85.028 742.0 87.007401 164.0 89.022903 150.0 93.033096 168.0 95.012497 175.0 96.958504 111.0 99.007401 201.0 101.022903 82.0 103.002296 132.0 109.027901 157.0 113.023003 983.0 118.964897 83.0 123.043701 97.0 133.012695 88.0 133.028107 105.0 135.0439 143.0 137.023102 201.0 146.960403 120.0 149.023499 127.0 151.039001 611.0 163.038696 87.0 174.955505 176.0 175.0233 175.0 179.033997 101.0 192.077301 134.0 193.033997 108.0 203.070206 101.0 205.0504 217.0 230.996399 999.0 231.999893 78.0 237.134995 93.0 245.081207 105.0 247.085007 111.0 271.097809 79.0 289.072296 381.0 303.087799 112.0 315.087189 415.0 353.158112 145.0 383.044098 122.0 395.044403 511.0 396.044312 123.0 431.136414 304.0 455.073608 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350661 PEPMASS=467.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 100.0364 Da; putative annotation: N/A; putative formula: C5H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350661 SCANS=29122 59.012501 64.0 71.012497 54.0 72.9916 13.0 73.028099 11.0 85.028 25.0 89.023003 67.0 101.023003 64.0 113.023003 42.0 117.033203 91.0 119.033699 19.0 132.020096 24.0 133.028107 43.0 134.035995 955.0 135.044098 84.0 137.023499 24.0 149.059601 112.0 160.015396 463.0 161.023193 130.0 161.0439 11.0 173.059998 10.0 175.039001 999.0 176.046402 65.0 177.018494 19.0 178.026398 38.0 179.0336 29.0 191.070404 90.0 193.049698 910.0 207.065704 39.0 220.037003 14.0 235.060699 135.0 243.066605 11.0 265.071106 19.0 291.108002 18.0 295.081299 20.0 408.139801 21.0 423.16571 52.0 435.127289 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350662 PEPMASS=471.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 130.0773 Da; putative annotation: N/A; putative formula: C4H11N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350662 SCANS=29123 54.6576 73.0 59.012501 776.0 59.330799 79.0 61.987 692.0 68.994202 88.0 70.146896 79.0 71.012497 589.0 72.9916 225.0 85.028 385.0 89.022903 884.0 91.7967 190.0 91.802101 215.0 101.022903 476.0 113.023003 366.0 119.033501 217.0 119.048798 138.0 122.036102 911.0 123.043198 108.0 123.335403 101.0 133.027802 116.0 134.036102 271.0 135.043701 186.0 137.023193 135.0 138.185104 95.0 145.028198 252.0 147.080505 106.0 150.031006 999.0 154.026306 156.0 160.015503 213.0 161.023193 922.0 163.037796 109.0 175.039001 530.0 176.047104 185.0 178.025894 351.0 179.033401 174.0 191.070602 339.0 193.049393 418.0 199.557999 101.0 203.106293 664.0 203.399399 92.0 207.066803 119.0 216.408798 91.0 221.117599 395.0 235.061203 269.0 263.096313 100.0 291.124908 167.0 383.170685 334.0 386.700287 90.0 408.800201 97.0 471.185699 385.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350663 PEPMASS=331.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 150.0597 Da; putative annotation: N/A; putative formula: C9H11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350663 SCANS=29124 59.014198 302.0 61.274399 25.0 68.998398 36.0 71.014099 327.0 73.0298 129.0 83.013901 37.0 85.029602 150.0 87.362602 27.0 89.024498 123.0 101.0252 359.0 113.025101 173.0 118.0672 88.0 119.036102 65.0 124.0774 903.0 135.070404 23.0 144.046204 738.0 144.074905 45.0 145.054092 36.0 161.045395 156.0 162.056793 999.0 163.064697 119.0 185.070206 31.0 217.135605 42.0 241.137695 194.0 245.132904 32.0 259.142212 27.0 269.131989 141.0 286.948303 25.0 287.142212 696.0 287.222687 32.0 324.585907 26.0 330.982513 171.0 331.177704 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350664 PEPMASS=890.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 631.6729 Da; putative annotation: N/A; putative formula: C42H85N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_B_Nov_m35:scan:2195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350664 SCANS=29125 69.748199 285.0 71.0084 243.0 78.954803 999.0 83.131798 38.0 89.021599 169.0 92.737099 34.0 96.9589 38.0 96.968597 140.0 99.924896 88.0 100.932999 40.0 101.023499 53.0 113.023201 56.0 113.070198 35.0 115.9198 865.0 116.919899 49.0 116.927399 44.0 119.033897 59.0 127.691101 34.0 135.617706 35.0 144.922699 170.0 152.994904 180.0 178.883804 36.0 196.893494 38.0 241.0112 145.0 253.216995 47.0 281.248505 348.0 282.25 49.0 283.264191 154.0 284.269287 52.0 305.245789 46.0 306.250305 58.0 307.264496 46.0 438.397308 47.0 728.565674 88.0 844.688782 79.0 845.68988 70.0 889.57428 200.0 890.592712 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350665 PEPMASS=671.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 522.3053 Da; putative annotation: N/A; putative formula: C26H42N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301339_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_1_Neg:scan:3387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350665 SCANS=29126 59.012798 340.0 70.402496 76.0 71.012802 261.0 73.028503 123.0 78.917702 225.0 79.9562 76.0 80.915604 254.0 80.963997 212.0 85.028503 97.0 87.007599 144.0 89.0233 341.0 93.525398 69.0 96.958702 159.0 97.028603 100.0 101.0233 340.0 104.233597 70.0 109.096901 75.0 113.023201 215.0 119.0336 127.0 125.023201 153.0 126.9039 274.0 131.034103 77.0 170.995804 292.0 220.919907 165.0 220.945007 286.0 227.201797 999.0 229.449707 77.0 235.082596 91.0 397.137207 416.0 415.146912 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350666 PEPMASS=503.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 310.1261 Da; putative annotation: N/A; putative formula: C10H10N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350666 SCANS=29127 57.033699 240.0 59.012798 612.0 69.033699 183.0 71.013 440.0 72.992302 567.0 73.028702 409.0 75.007698 311.0 78.918098 800.0 78.984596 181.0 80.916 999.0 81.033401 207.0 83.0495 182.0 85.028603 427.0 86.023499 171.0 87.008003 646.0 89.023598 203.0 95.049103 229.0 96.0448 202.0 97.028603 299.0 99.007797 286.0 99.044296 235.0 101.023697 346.0 107.049301 215.0 110.024002 174.0 111.007896 299.0 111.044403 234.0 112.039101 197.0 113.023598 564.0 113.060402 163.0 115.0392 212.0 121.065102 206.0 122.060501 164.0 123.044197 169.0 125.023598 169.0 127.039001 262.0 135.0811 194.0 137.059692 201.0 138.055206 283.0 139.039307 206.0 141.055206 164.0 149.059097 222.0 151.039902 201.0 153.055206 188.0 175.025696 170.0 177.093399 167.0 303.144104 360.0 459.14859 282.0 467.161407 178.0 503.131989 579.0 503.183807 466.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350667 PEPMASS=567.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 388.2821 Da; putative annotation: N/A; putative formula: C21H40O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:10973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350667 SCANS=29128 51.322399 37.0 52.8993 35.0 52.912399 38.0 57.0336 36.0 58.017399 40.0 58.5807 33.0 59.013 697.0 65.615898 46.0 66.437302 38.0 71.0131 822.0 72.016403 49.0 73.028801 289.0 75.937698 39.0 76.592697 40.0 80.658897 42.0 85.0289 334.0 89.023903 504.0 89.939301 46.0 92.653999 46.0 95.013496 71.0 98.957802 46.0 99.0084 98.0 100.906998 42.0 101.024101 999.0 111.008598 57.0 112.632599 47.0 112.985603 92.0 113.0243 479.0 116.043503 42.0 119.034698 235.0 125.0242 120.0 129.019196 48.0 131.824203 56.0 143.107605 115.0 147.188705 48.0 159.030106 60.0 161.045502 122.0 165.380798 43.0 169.014008 102.0 177.752899 52.0 184.911301 48.0 216.495804 54.0 250.951294 50.0 269.045898 85.0 359.280609 184.0 496.537109 50.0 521.33197 256.0 523.34967 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350668 PEPMASS=445.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PLATYPHYLLENONE (delta mass: 149.9433 Da; putative annotation: N/A; putative formula: C3H2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Final:scan:10039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350668 SCANS=29129 52.274101 19.0 54.0452 21.0 54.910599 19.0 57.648899 16.0 59.013 126.0 59.526001 18.0 61.532501 21.0 63.542301 16.0 64.174797 18.0 71.0131 44.0 71.308998 19.0 76.835403 22.0 83.049599 612.0 84.053001 138.0 87.169197 19.0 89.023903 99.0 90.027199 26.0 90.960503 19.0 91.912498 48.0 91.9151 35.0 93.034103 37.0 94.832497 21.0 108.135696 24.0 112.985397 27.0 121.029198 34.0 144.3535 25.0 151.003403 135.0 169.014206 51.0 174.254303 19.0 174.955902 146.0 178.998505 94.0 189.091904 653.0 189.100098 47.0 190.0952 632.0 191.098297 65.0 255.029907 80.0 262.288513 21.0 271.024902 122.0 272.029388 37.0 273.041199 24.0 295.134186 99.0 296.137207 321.0 297.139709 58.0 300.027313 999.0 300.999207 61.0 301.03479 613.0 302.038513 107.0 354.203613 26.0 445.167694 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350669 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 15.995 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093755:ATTRITUBE_WP:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350669 SCANS=29130 55.0187 34.0 59.013802 461.0 61.9884 370.0 63.108898 29.0 63.703899 28.0 64.9869 27.0 65.116501 34.0 65.998299 48.0 66.062798 32.0 66.811996 30.0 69.202904 278.0 71.013901 577.0 72.992897 56.0 73.029297 71.0 75.008598 54.0 82.608597 41.0 83.014099 35.0 85.029503 111.0 87.008202 34.0 87.925301 122.0 89.0242 341.0 90.998001 269.0 92.919998 107.0 94.029701 44.0 101.024498 262.0 102.932602 38.0 102.946999 30.0 103.920197 150.0 104.927902 999.0 106.935303 42.0 113.024101 50.0 113.577797 32.0 119.035202 61.0 119.0495 42.0 122.894096 195.0 123.045197 204.0 129.919098 32.0 133.029495 113.0 134.9879 317.0 135.0448 68.0 136.051697 40.0 136.908707 45.0 151.040207 127.0 163.061401 53.0 178.743103 36.0 178.9198 92.0 178.978302 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350670 PEPMASS=858.706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.6603 Da; putative annotation: N/A; putative formula: C44H83N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350670 SCANS=29131 71.012802 637.0 72.992104 12.0 73.028503 40.0 83.012802 31.0 85.028503 56.0 87.007896 48.0 89.023499 999.0 95.013 35.0 99.007599 10.0 101.023598 767.0 113.023804 355.0 119.034401 286.0 125.023598 11.0 131.034607 46.0 143.034805 70.0 149.045395 27.0 152.995193 11.0 161.045303 100.0 168.042496 10.0 179.055893 60.0 281.247589 11.0 351.327301 20.0 352.331787 16.0 353.342407 17.0 367.357697 47.0 392.390106 31.0 632.627991 14.0 650.647095 226.0 798.657471 18.0 812.705505 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350671 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 256.1468 Da; putative annotation: N/A; putative formula: C10H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ157_neg_1:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350671 SCANS=29132 57.033699 337.0 59.012699 556.0 71.012802 179.0 71.049004 126.0 72.991898 322.0 73.028397 214.0 75.0075 125.0 79.956299 143.0 80.915703 95.0 80.963997 108.0 83.049301 156.0 85.028397 174.0 87.007599 390.0 95.049103 124.0 96.959099 239.0 97.028503 102.0 97.064697 141.0 99.007599 116.0 99.043503 149.0 101.023399 125.0 109.064697 153.0 111.0438 152.0 113.023499 98.0 115.039001 148.0 116.927399 287.0 121.064796 118.0 123.0802 154.0 125.060303 131.0 135.080704 166.0 137.059799 134.0 137.095901 121.0 139.038895 106.0 151.075302 100.0 163.075607 103.0 175.110794 95.0 220.691299 244.0 255.141296 98.0 299.164886 143.0 299.200287 153.0 317.175293 112.0 317.211914 96.0 325.181213 126.0 343.191803 202.0 361.2005 203.0 387.222809 136.0 405.18869 301.0 431.166199 105.0 431.216187 138.0 449.169708 313.0 493.207214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350672 PEPMASS=454.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.2315 Da; putative annotation: N/A; putative formula: C16H29N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_136NEG:scan:4296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350672 SCANS=29133 63.9627 64.0 65.312401 30.0 78.986397 431.0 82.030403 241.0 84.045998 53.0 85.030098 296.0 95.014297 132.0 99.009201 78.0 100.041 170.0 105.829803 33.0 111.102699 35.0 113.025299 487.0 117.020103 37.0 120.097 32.0 135.068695 37.0 172.716003 36.0 175.026001 103.0 179.499603 36.0 218.160507 34.0 223.844299 34.0 313.858307 41.0 323.199585 47.0 408.254211 999.0 454.085114 247.0 454.261108 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350673 PEPMASS=960.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 619.2479 Da; putative annotation: N/A; putative formula: C33H33N9O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C6_GC6_01_3116:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350673 SCANS=29134 89.023102 195.0 99.045403 999.0 100.048698 251.0 101.024902 199.0 113.025597 392.0 113.0606 130.0 119.034401 134.0 125.023399 121.0 141.056702 178.0 143.033493 227.0 161.047394 347.0 179.055603 371.0 201.076294 97.0 203.058807 76.0 221.065796 235.0 222.072601 89.0 245.068207 132.0 261.104095 89.0 263.074707 138.0 303.109894 80.0 305.0914 194.0 323.099396 159.0 324.10199 80.0 345.118988 93.0 467.144714 150.0 468.147095 96.0 485.147705 172.0 543.96582 70.0 549.190125 70.0 568.195007 84.0 611.181274 105.0 612.197327 124.0 629.198975 143.0 630.187927 331.0 631.212097 119.0 647.195618 79.0 648.204285 76.0 711.236389 152.0 712.239502 153.0 713.242371 121.0 729.250427 191.0 730.243591 190.0 731.264587 72.0 806.983215 121.0 811.294617 227.0 812.291687 377.0 813.305481 123.0 830.30188 84.0 912.354126 204.0 913.344421 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350674 PEPMASS=719.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 376.1414 Da; putative annotation: N/A; putative formula: C24H25PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_RE3_01_8377:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350674 SCANS=29135 89.023201 224.0 101.058601 166.0 113.024002 118.0 121.032898 162.0 131.035706 242.0 137.023102 183.0 143.031296 307.0 149.061493 205.0 161.042603 285.0 165.055405 563.0 169.059204 122.0 177.054794 99.0 179.055405 999.0 180.057297 335.0 183.062607 94.0 195.069305 345.0 255.090607 758.0 285.093109 156.0 297.100586 74.0 357.104309 112.0 375.133911 157.0 484.874695 138.0 493.220306 235.0 636.039917 96.0 682.111023 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350675 PEPMASS=809.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 589.2631 Da; putative annotation: N/A; putative formula: C42H31N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350675 SCANS=29136 57.5103 73.0 59.012402 389.0 67.478401 88.0 67.523399 99.0 71.012299 129.0 89.022903 410.0 97.039597 892.0 97.787003 79.0 100.039001 999.0 101.0233 669.0 113.0233 157.0 117.296898 85.0 119.033401 360.0 125.034302 676.0 131.033798 327.0 141.065796 184.0 142.0504 118.0 149.044296 212.0 153.102798 345.0 160.059998 123.0 165.065903 391.0 166.579605 79.0 181.098099 146.0 195.496399 78.0 222.088593 423.0 266.117401 116.0 279.1474 537.0 321.131409 411.0 323.172607 840.0 397.457886 89.0 438.942108 97.0 455.1427 97.0 588.250183 135.0 631.098877 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350676 PEPMASS=621.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 280.0855 Da; putative annotation: N/A; putative formula: C9H12N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350676 SCANS=29137 44.997299 98.0 59.014198 42.0 61.9828 42.0 68.996399 42.0 71.016502 51.0 85.024597 98.0 87.0084 51.0 89.021698 753.0 91.562897 42.0 99.0121 51.0 101.016197 51.0 112.675499 42.0 113.024803 553.0 115.106598 42.0 116.9702 51.0 119.0327 149.0 131.036896 195.0 141.013901 42.0 143.037094 51.0 149.038803 149.0 153.017899 42.0 159.028305 409.0 161.046204 195.0 163.060593 42.0 167.034393 42.0 177.037094 42.0 178.506104 51.0 179.051102 999.0 180.566193 42.0 181.812897 42.0 182.231903 42.0 182.894608 42.0 191.061401 42.0 198.073105 42.0 207.049393 42.0 214.986496 51.0 221.007996 42.0 225.058701 98.0 230.334793 42.0 263.076691 195.0 279.072998 51.0 281.008514 98.0 291.064606 51.0 311.094604 51.0 320.977905 51.0 327.092407 51.0 339.095795 51.0 412.980713 51.0 492.967804 51.0 525.144592 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350677 PEPMASS=791.626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 642.5806 Da; putative annotation: N/A; putative formula: C40H74N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350677 SCANS=29138 59.012798 784.0 61.987301 159.0 68.994598 155.0 71.012802 571.0 72.992203 307.0 75.007401 184.0 83.049103 314.0 85.028297 146.0 87.007698 219.0 87.044098 270.0 89.023697 680.0 92.977898 140.0 99.007401 153.0 99.044403 153.0 100.663902 145.0 101.023499 384.0 109.064697 187.0 111.044197 158.0 112.984398 167.0 113.023201 308.0 113.827103 141.0 119.033997 193.0 131.034698 159.0 157.232605 141.0 161.024002 226.0 181.7173 132.0 224.384705 266.0 227.042297 152.0 255.196594 999.0 256.200195 248.0 271.228912 225.0 285.207001 674.0 286.211792 209.0 388.479401 167.0 791.637878 671.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350678 PEPMASS=393.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 184.0737 Da; putative annotation: N/A; putative formula: C9H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350678 SCANS=29139 50.9949 80.0 56.6068 98.0 59.0126 549.0 60.282398 86.0 71.012497 444.0 73.028099 126.0 76.195602 95.0 85.028 112.0 101.023003 173.0 113.023102 149.0 118.932198 96.0 147.028198 133.0 151.075394 190.0 191.054794 157.0 198.847107 109.0 306.875 105.0 363.131104 229.0 375.128998 271.0 393.140594 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350679 PEPMASS=1207.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 848.1998 Da; putative annotation: N/A; putative formula: C42H42O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:5081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350679 SCANS=29140 91.801102 23.0 109.027901 16.0 133.028198 100.0 134.036499 32.0 135.043793 999.0 136.047501 33.0 151.038803 26.0 161.023193 672.0 162.027298 29.0 177.018204 43.0 178.026001 19.0 179.021805 12.0 179.033798 586.0 180.037598 19.0 197.044601 173.0 237.055298 21.0 267.066803 13.0 295.061188 29.0 309.039886 28.0 311.057007 17.0 313.072601 10.0 327.050598 25.0 339.050598 49.0 357.061188 17.0 359.077209 93.0 393.083588 13.0 670.094177 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350680 PEPMASS=607.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 446.2169 Da; putative annotation: 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol; putative formula: C21H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350680 SCANS=29141 52.702999 90.0 59.012501 700.0 60.272701 92.0 65.211502 93.0 71.012398 832.0 72.991501 294.0 73.028 330.0 79.445801 87.0 80.580101 82.0 85.028099 574.0 85.830704 84.0 87.007202 425.0 89.0233 526.0 98.512802 119.0 99.007301 206.0 101.023003 758.0 103.0383 181.0 111.044197 98.0 112.962997 93.0 113.023201 993.0 123.043701 307.0 125.023201 224.0 125.060097 128.0 131.033707 147.0 141.055298 131.0 143.033401 153.0 161.0448 114.0 181.087006 109.0 209.841293 113.0 223.0952 389.0 235.133301 115.0 248.723495 124.0 283.40329 95.0 332.062195 113.0 367.178192 144.0 379.1763 232.0 467.230499 139.0 499.220612 466.0 511.218811 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350681 PEPMASS=615.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 452.3867 Da; putative annotation: N/A; putative formula: C28H52O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350681 SCANS=29142 59.012501 204.0 60.946098 18.0 64.5849 19.0 67.508598 60.0 67.512703 94.0 71.012398 96.0 73.028 73.0 83.012398 40.0 85.027802 27.0 89.022903 86.0 91.3069 18.0 100.7267 20.0 101.022797 132.0 103.038498 91.0 118.060699 19.0 119.663002 16.0 126.9039 26.0 127.0383 27.0 145.110107 20.0 163.059906 45.0 166.543198 20.0 167.244202 19.0 197.155304 20.0 225.185303 999.0 242.011093 21.0 243.195999 133.0 285.20639 33.0 292.972504 18.0 323.351807 20.0 389.253998 229.0 431.266113 74.0 451.3797 50.0 499.383209 21.0 528.531372 19.0 600.719788 22.0 615.445923 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350682 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350682 SCANS=29143 59.012402 607.0 67.993401 92.0 69.033203 117.0 71.012497 112.0 73.027802 119.0 73.614899 126.0 75.007401 362.0 77.926201 102.0 78.958 137.0 80.963799 291.0 81.032997 146.0 82.549202 106.0 83.048798 155.0 85.064499 244.0 97.0644 141.0 99.0802 144.0 102.117996 100.0 111.043503 125.0 111.079903 200.0 118.751503 98.0 119.292397 125.0 127.074097 166.0 141.054001 189.0 157.085693 297.0 159.064606 631.0 201.076599 247.0 219.030396 141.0 219.050201 118.0 219.088394 999.0 219.122299 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350683 PEPMASS=233.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350683 SCANS=29144 51.208599 17.0 57.033699 81.0 59.012699 104.0 71.013 83.0 71.398499 17.0 72.992104 143.0 73.028503 30.0 83.0131 33.0 85.028503 73.0 87.007599 81.0 89.017097 31.0 89.018898 21.0 89.023399 999.0 91.930603 22.0 97.028297 46.0 98.023499 19.0 99.043999 116.0 101.023598 143.0 101.722397 26.0 107.520302 18.0 113.023598 40.0 114.835701 19.0 115.038498 42.0 115.920303 26.0 116.070602 25.0 121.914902 31.0 125.378601 18.0 129.018204 29.0 131.034103 71.0 143.034103 51.0 145.013504 72.0 147.0298 19.0 153.053497 22.0 160.938004 27.0 161.044907 192.0 171.029602 125.0 171.065903 23.0 173.0448 22.0 189.018997 89.0 189.076096 30.0 215.054001 28.0 233.065796 312.0 233.104904 37.0 233.154404 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350684 PEPMASS=993.764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 812.6921 Da; putative annotation: N/A; putative formula: C51H93N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:25842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350684 SCANS=29145 59.0121 51.0 59.014 999.0 59.722099 29.0 71.014099 215.0 73.029701 34.0 76.259102 29.0 85.0298 58.0 89.024597 323.0 101.024696 113.0 103.040298 39.0 111.268898 27.0 119.0354 56.0 124.992599 28.0 125.0327 26.0 127.001801 46.0 127.040398 56.0 141.017502 171.0 145.007202 26.0 145.051498 34.0 159.772095 28.0 163.0616 83.0 167.440796 27.0 173.889496 27.0 283.262512 29.0 335.296692 51.0 419.316986 39.0 769.671509 98.0 933.742798 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350685 PEPMASS=882.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 721.6582 Da; putative annotation: N/A; putative formula: C45H87NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350685 SCANS=29146 71.012802 679.0 72.991997 12.0 73.028397 41.0 83.012901 32.0 85.028397 76.0 87.007797 54.0 89.023499 999.0 95.013 44.0 101.023598 853.0 113.023804 359.0 119.034401 316.0 125.0233 10.0 131.0345 62.0 143.034698 64.0 149.045303 30.0 152.9953 13.0 161.045303 97.0 179.055405 51.0 263.23819 13.0 331.262085 13.0 365.340607 11.0 393.373291 35.0 418.406708 55.0 656.636719 30.0 674.64801 159.0 836.671204 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350686 PEPMASS=401.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.0293 Da; putative annotation: N/A; putative formula: C4H4N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A3_Hilic_neg:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350686 SCANS=29147 61.986301 20.0 67.019501 10.0 71.013397 397.0 73.0308 35.0 76.966301 44.0 83.012299 40.0 85.029099 100.0 87.0056 25.0 88.748596 23.0 89.023903 999.0 94.978104 49.0 95.011902 57.0 97.031502 16.0 101.0243 261.0 113.025002 217.0 118.9776 54.0 119.0354 542.0 125.023804 19.0 125.031502 14.0 132.988495 29.0 143.0354 25.0 149.039093 10.0 160.995102 32.0 161.0457 53.0 172.9888 36.0 179.057007 94.0 221.015396 19.0 274.880493 21.0 296.863403 57.0 341.097412 23.0 383.066589 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350687 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 100.0194 Da; putative annotation: N/A; putative formula: C3H5N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350687 SCANS=29148 57.034401 71.0 59.013699 225.0 69.034698 63.0 71.013901 147.0 72.993202 132.0 73.029602 154.0 75.008904 80.0 79.957397 62.0 80.965302 130.0 83.014 104.0 85.029602 212.0 87.008904 999.0 96.960197 270.0 97.029602 148.0 99.008904 134.0 99.045403 64.0 101.024498 154.0 109.029503 77.0 111.008797 134.0 111.045403 75.0 113.024498 150.0 115.040199 64.0 123.045303 62.0 125.024498 78.0 125.035797 103.0 127.040199 87.0 128.035507 91.0 129.019501 161.0 136.040405 73.0 139.040298 80.0 143.035202 161.0 171.030197 98.0 189.019699 201.0 189.056198 106.0 189.0672 173.0 189.103607 173.0 190.087708 169.0 216.270493 68.0 231.087708 157.0 233.0457 74.0 233.057297 81.0 233.082001 63.0 233.093399 407.0 233.130096 219.0 241.071899 73.0 245.0672 136.0 277.035187 87.0 277.057312 108.0 277.09549 990.0 277.118805 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350688 PEPMASS=334.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 75.0597 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_mid_191102221842:scan:81 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350688 SCANS=29149 59.008801 14.0 67.024498 10.0 68.989899 28.0 71.008499 23.0 74.019699 11.0 78.954803 711.0 79.953102 114.0 80.9617 17.0 87.005997 39.0 88.037498 24.0 89.021599 472.0 90.025497 21.0 92.926399 21.0 96.0187 20.0 96.959801 21.0 96.968697 339.0 110.023903 27.0 110.035103 60.0 110.984398 98.0 112.984596 36.0 115.019897 15.0 124.0065 999.0 124.014397 79.0 124.999603 30.0 125.0093 20.0 126.002602 43.0 128.034393 32.0 131.081802 13.0 138.979401 15.0 140.011093 22.0 146.045197 14.0 151.025604 21.0 152.995102 271.0 154.060699 23.0 166.017395 21.0 167.020401 586.0 168.025208 21.0 171.005798 45.0 173.008499 17.0 183.962494 11.0 185.0215 23.0 197.940094 17.0 199.037399 50.0 214.048492 51.0 241.011597 113.0 243.061493 53.0 259.022308 75.0 273.037811 26.0 333.059387 288.0 334.058685 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350689 PEPMASS=246.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indoxyl sulfate - 30.0 eV (delta mass: 34.9473 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-in-480:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350689 SCANS=29150 50.429901 38.0 58.5396 45.0 60.558899 42.0 70.168404 42.0 79.957603 999.0 80.965401 990.0 80.968201 72.0 101.462898 41.0 167.999695 63.0 200.003403 65.0 201.994598 101.0 212.002808 52.0 219.140305 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350690 PEPMASS=951.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.4721 Da; putative annotation: N/A; putative formula: C54H66N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350690 SCANS=29151 71.012802 308.0 72.041496 55.0 73.028503 148.0 79.551804 52.0 80.882004 70.0 85.028397 162.0 85.363197 58.0 89.023399 121.0 101.023399 451.0 101.550499 56.0 113.023201 223.0 119.033798 79.0 124.6959 62.0 138.107895 73.0 161.044998 120.0 193.728302 64.0 258.609406 74.0 435.34671 130.0 444.887604 78.0 597.401611 99.0 602.807983 73.0 759.453674 415.0 905.510315 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350691 PEPMASS=234.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 41.0279 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_1:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350691 SCANS=29152 55.021599 131.0 57.034599 28.0 57.856701 57.0 57.9744 21.0 58.029202 85.0 59.014599 179.0 61.988499 44.0 65.017601 60.0 68.996803 263.0 69.034302 62.0 71.013298 731.0 72.993301 653.0 85.027 103.0 89.025299 458.0 100.038803 56.0 108.045502 78.0 112.038498 39.0 115.002998 140.0 133.016205 43.0 133.026703 22.0 134.046005 346.0 137.933105 55.0 139.904602 44.0 147.865601 23.0 197.899994 171.0 216.051102 110.0 234.070694 285.0 234.157196 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350692 PEPMASS=269.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 94.1882 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D177_NEG:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350692 SCANS=29153 50.928101 26.0 55.543999 23.0 68.997498 23.0 71.013298 171.0 74.505997 24.0 75.008202 112.0 75.236801 27.0 85.0289 518.0 87.008003 97.0 89.023804 825.0 92.927498 125.0 93.033997 999.0 94.924202 85.0 95.013199 232.0 95.9384 24.0 99.008102 278.0 101.023598 40.0 103.002602 37.0 104.2089 22.0 113.0196 44.0 113.023697 621.0 114.907501 28.0 115.0028 31.0 115.050301 37.0 117.018402 96.0 125.034698 30.0 127.568604 27.0 129.018204 68.0 135.030304 40.0 143.045303 127.0 157.012802 30.0 157.845596 23.0 175.023605 90.0 178.918793 39.0 180.063202 26.0 225.221298 51.0 251.053101 27.0 255.526901 23.0 256.363495 25.0 269.065887 109.0 269.211212 777.0 269.247589 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350693 PEPMASS=377.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 212.1198 Da; putative annotation: N/A; putative formula: C15H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201907_SW_3836_neg:scan:4219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350693 SCANS=29154 57.0341 45.0 59.013401 156.0 72.992798 73.0 73.029198 47.0 79.9571 81.0 80.964897 114.0 85.029297 48.0 87.008499 81.0 87.044601 48.0 96.959999 51.0 111.0448 51.0 122.060699 51.0 127.039902 55.0 137.060593 47.0 149.060196 50.0 165.055695 950.0 165.091293 52.0 175.113098 52.0 187.112396 42.0 190.086899 120.0 201.128204 48.0 203.107101 52.0 209.037003 63.0 227.1436 64.0 229.122696 51.0 245.117996 82.0 245.154205 117.0 247.134003 59.0 271.132812 75.0 271.146912 50.0 271.170013 97.0 287.129211 73.0 289.107391 47.0 289.144592 215.0 289.180786 105.0 297.112915 119.0 315.123199 108.0 315.158386 157.0 319.117889 112.0 331.15451 54.0 333.099213 62.0 333.13501 256.0 333.170013 296.0 359.113495 44.0 359.149994 95.0 377.013489 93.0 377.066803 145.0 377.125 557.0 377.160309 999.0 377.195404 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350694 PEPMASS=442.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 101.0127 Da; putative annotation: N/A; putative formula: C4H-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350694 SCANS=29155 41.999599 186.0 45.990101 80.0 58.027699 278.0 59.012402 186.0 61.986599 80.0 71.011002 93.0 82.112801 80.0 84.9785 80.0 87.009003 80.0 87.878998 80.0 89.022202 186.0 98.019501 80.0 100.002403 80.0 100.951897 80.0 102.015099 999.0 102.142899 80.0 114.025803 80.0 115.001801 80.0 116.069801 80.0 119.033401 93.0 119.987396 80.0 129.020004 80.0 147.021896 80.0 149.936493 80.0 161.041702 80.0 179.052002 186.0 184.986404 80.0 202.053696 80.0 203.998093 80.0 206.337204 80.0 213.026093 80.0 217.009598 80.0 233.046204 80.0 262.066803 80.0 274.065704 80.0 282.028412 80.0 291.070709 80.0 293.9888 93.0 322.014893 80.0 344.947693 80.0 360.103394 80.0 402.33609 80.0 406.060089 80.0 407.99939 80.0 414.288513 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350695 PEPMASS=1016.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 855.6834 Da; putative annotation: N/A; putative formula: C55H89N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:19-2:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350695 SCANS=29156 71.014 999.0 72.993401 61.0 73.029701 98.0 83.013802 45.0 85.029701 165.0 87.009102 65.0 89.024803 701.0 95.013901 76.0 101.024597 790.0 111.056999 42.0 112.986 68.0 113.024803 507.0 119.035202 196.0 131.035294 70.0 143.034805 99.0 161.045593 88.0 179.056793 144.0 202.4366 46.0 293.658691 42.0 311.970306 46.0 349.48111 41.0 390.374512 66.0 641.521606 48.0 867.510681 54.0 970.717773 711.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350696 PEPMASS=263.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYURIDINE (delta mass: 35.9775 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2D:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350696 SCANS=29157 94.029701 22.0 111.019699 999.0 111.024002 18.0 111.026299 22.0 173.460693 31.0 184.061295 36.0 227.067093 87.0 263.043915 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350697 PEPMASS=284.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 (delta mass: 67.9835 Da; putative annotation: N/A; putative formula: C2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0090_2:scan:4543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350697 SCANS=29158 103.002403 26.0 105.018097 11.0 131.081497 214.0 131.087006 13.0 156.076599 24.0 173.063004 10.0 173.103607 999.0 174.106995 25.0 216.109802 147.0 284.137299 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350698 PEPMASS=267.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 88.0523 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E1_NEG:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350698 SCANS=29159 50.1749 75.0 56.004101 86.0 59.012501 698.0 67.993301 86.0 67.997002 88.0 69.378899 292.0 69.382896 212.0 71.012497 295.0 73.028099 172.0 78.957497 139.0 87.054901 177.0 89.023102 161.0 91.358704 92.0 92.0242 98.0 96.779404 193.0 96.958801 197.0 101.022903 128.0 110.070602 163.0 112.947098 83.0 118.935898 82.0 133.049698 151.0 135.0298 999.0 138.167099 99.0 140.517807 95.0 157.303894 84.0 181.693695 86.0 267.074493 658.0 267.105988 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350699 PEPMASS=315.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 136.1266 Da; putative annotation: N/A; putative formula: C10H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350699 SCANS=29160 59.014198 740.0 71.014198 999.0 73.029999 336.0 78.829903 91.0 83.014503 98.0 85.0299 371.0 89.024696 298.0 99.009499 84.0 101.024902 906.0 103.108498 85.0 113.025002 527.0 116.028198 79.0 116.930496 86.0 119.036201 126.0 161.0466 151.0 250.172806 93.0 315.194092 153.0 315.234589 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350700 PEPMASS=447.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 296.1467 Da; putative annotation: N/A; putative formula: C12H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B2_293:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350700 SCANS=29161 52.441399 40.0 53.917 43.0 55.0182 91.0 59.0107 83.0 59.013302 999.0 59.952801 40.0 71.013298 220.0 73.029099 280.0 82.852097 43.0 83.910004 53.0 87.0448 59.0 89.024101 91.0 91.039902 619.0 147.066193 201.0 165.076401 276.0 195.842896 46.0 208.8936 49.0 221.103699 129.0 239.114395 56.0 295.138611 84.0 387.187103 937.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350701 PEPMASS=366.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P1A:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350701 SCANS=29162 63.767601 80.0 64.140701 72.0 74.961403 94.0 79.346497 86.0 87.008499 999.0 89.140404 84.0 98.060898 116.0 98.433701 75.0 105.006599 82.0 105.8936 93.0 123.787399 76.0 124.876801 75.0 135.030106 81.0 138.530899 84.0 139.399399 84.0 144.966797 331.0 148.414902 75.0 148.586807 79.0 170.045502 187.0 173.457108 190.0 173.464905 147.0 266.598389 81.0 308.098114 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350702 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 176.0685 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350702 SCANS=29163 57.0336 92.0 59.012798 342.0 69.033501 71.0 71.012802 460.0 72.992104 259.0 73.028603 298.0 75.007797 352.0 81.0336 70.0 83.012802 332.0 83.049202 98.0 85.028503 400.0 87.007698 271.0 89.023499 189.0 95.013199 91.0 97.028503 208.0 99.007401 259.0 99.044098 183.0 100.9869 82.0 101.0233 300.0 109.028603 73.0 110.023903 78.0 111.0439 111.0 112.039101 107.0 113.023399 467.0 115.002602 105.0 115.039001 96.0 122.060402 92.0 124.040001 67.0 125.023201 94.0 127.039101 69.0 129.017899 83.0 129.054504 67.0 131.034393 143.0 136.075607 72.0 138.055099 116.0 145.049301 79.0 150.055206 80.0 159.029297 90.0 193.070801 86.0 194.0457 104.0 220.099503 85.0 220.542297 194.0 249.125702 102.0 250.108994 65.0 275.104309 92.0 275.140686 77.0 293.11319 335.0 293.147186 75.0 337.099304 999.0 337.147797 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350703 PEPMASS=487.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 338.2827 Da; putative annotation: N/A; putative formula: C21H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_17RF39313_NEG:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350703 SCANS=29164 51.342602 21.0 52.651199 18.0 59.012501 236.0 71.012497 201.0 72.991997 22.0 73.9142 18.0 82.249001 15.0 83.554199 17.0 85.028099 51.0 89.023201 253.0 96.9991 43.0 101.059502 999.0 113.023201 185.0 115.075401 115.0 125.059402 48.0 131.033905 168.0 143.070297 213.0 166.721298 16.0 173.080902 80.0 218.427795 25.0 233.1017 94.0 253.216995 111.0 273.767487 16.0 284.475586 20.0 322.083496 18.0 385.26001 67.0 414.674713 18.0 487.256287 20.0 487.327911 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350704 PEPMASS=697.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 518.3085 Da; putative annotation: N/A; putative formula: C39H38N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Pre:scan:13255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350704 SCANS=29165 50.553299 69.0 51.928398 57.0 52.361599 63.0 55.998299 52.0 56.041401 60.0 59.0131 258.0 59.091 69.0 62.289398 57.0 71.013199 364.0 72.584 67.0 73.028801 102.0 74.164597 63.0 79.393303 68.0 80.826103 71.0 82.407799 59.0 83.013397 85.0 87.008301 118.0 89.024002 474.0 91.914101 88.0 96.969299 86.0 100.0793 72.0 101.024101 453.0 103.432098 90.0 111.401497 78.0 112.985397 511.0 113.024399 120.0 119.034698 130.0 125.0242 78.0 126.941399 63.0 133.257004 66.0 135.2323 78.0 161.045303 114.0 173.827805 72.0 180.255203 81.0 180.973602 82.0 227.378494 89.0 230.026596 79.0 235.081802 93.0 241.292603 83.0 253.216995 999.0 254.071594 71.0 270.111511 70.0 288.009003 72.0 288.935699 76.0 397.135315 152.0 415.145111 131.0 530.97467 74.0 532.937683 82.0 609.112976 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350705 PEPMASS=707.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 532.3759 Da; putative annotation: N/A; putative formula: C32H52O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:7054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350705 SCANS=29166 50.762901 58.0 57.033199 146.0 59.012402 215.0 61.986801 131.0 63.503799 68.0 65.444099 77.0 66.402298 61.0 71.012299 203.0 72.9916 251.0 75.0037 90.0 75.007301 896.0 75.115303 66.0 83.012299 88.0 85.028099 999.0 87.119904 75.0 91.7966 88.0 91.801598 229.0 99.007301 113.0 105.195099 68.0 113.023201 724.0 115.002701 77.0 116.010201 118.0 116.9272 119.0 132.783707 68.0 135.043793 283.0 157.013199 96.0 161.022293 94.0 171.027603 68.0 175.003693 75.0 179.033905 119.0 184.293503 69.0 300.020691 74.0 600.828186 95.0 601.369324 87.0 661.392883 765.0 662.399414 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350706 PEPMASS=831.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 670.4144 Da; putative annotation: N/A; putative formula: C38H54N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:11973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350706 SCANS=29167 55.0536 136.0 57.1315 158.0 59.0131 669.0 64.385101 148.0 67.411697 175.0 69.4487 180.0 71.013199 704.0 71.658096 157.0 73.0289 342.0 76.066299 158.0 79.599403 160.0 83.943398 169.0 85.029198 367.0 85.2267 162.0 89.024002 655.0 90.862503 210.0 97.029297 207.0 97.839996 189.0 101.0243 999.0 104.525703 159.0 112.985497 206.0 113.0243 547.0 121.519402 163.0 122.6408 171.0 125.023697 159.0 141.851303 162.0 143.034393 181.0 147.834793 164.0 150.977097 202.0 159.029099 191.0 164.371597 178.0 167.870407 169.0 331.558289 212.0 367.325104 179.0 370.64859 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350707 PEPMASS=285.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Glyceraldehyde 3-phosphate (delta mass: 116.2169 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:3618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350707 SCANS=29168 57.034401 209.0 59.013802 418.0 69.034599 120.0 71.013802 224.0 72.993202 473.0 73.029503 464.0 75.008797 243.0 79.957497 190.0 80.965302 245.0 83.050301 166.0 85.029503 260.0 87.008797 396.0 95.0504 191.0 96.960197 206.0 97.029701 130.0 99.008797 222.0 99.045303 166.0 101.024498 185.0 109.029602 118.0 109.065804 128.0 111.008904 228.0 111.045197 196.0 113.024498 283.0 115.040199 144.0 116.928703 999.0 123.045197 170.0 125.024399 203.0 127.040199 155.0 137.061203 246.0 139.040405 159.0 139.076706 129.0 149.061096 121.0 151.076401 173.0 167.071396 131.0 173.0616 120.0 173.097305 119.0 175.076508 139.0 177.092804 136.0 179.071701 149.0 203.071899 116.0 215.107407 120.0 271.13269 120.0 433.151215 161.0 451.161896 173.0 495.151703 330.0 495.188507 359.0 507.151001 130.0 539.139404 793.0 539.177124 922.0 539.214478 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350708 PEPMASS=585.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 392.1495 Da; putative annotation: N/A; putative formula: C22H24N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350708 SCANS=29169 53.515701 47.0 53.888599 56.0 53.9259 48.0 59.013599 310.0 71.013901 240.0 72.594902 50.0 72.993401 88.0 85.029404 202.0 113.025299 125.0 127.052696 90.0 131.425797 66.0 145.063004 130.0 158.0383 296.0 169.066803 999.0 170.073105 89.0 179.325302 68.0 180.850494 56.0 193.036407 105.0 232.433899 67.0 265.642303 72.0 318.091309 70.0 407.210114 61.0 409.197815 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350709 PEPMASS=132.868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Skatole (delta mass: 2.8015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_148NEG:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350709 SCANS=29170 53.250401 65.0 54.064899 76.0 62.245098 67.0 64.218102 71.0 64.460602 81.0 66.099899 74.0 68.557999 81.0 69.248299 69.0 72.070602 72.0 74.1642 83.0 79.063301 71.0 92.540497 70.0 99.926102 126.0 100.934196 449.0 103.730499 70.0 110.5196 77.0 115.921303 999.0 130.057297 82.0 132.868301 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350710 PEPMASS=390.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 229.0674 Da; putative annotation: N/A; putative formula: C12H11N3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350710 SCANS=29171 55.017502 169.0 58.0047 483.0 59.012501 471.0 68.996803 161.0 69.033302 625.0 70.036598 100.0 71.012604 637.0 72.991898 183.0 73.028198 657.0 74.031303 65.0 83.008598 51.0 83.012604 477.0 85.028198 92.0 85.999397 189.0 87.007599 75.0 89.023102 343.0 95.012901 72.0 95.048798 116.0 97.028297 125.0 99.007401 544.0 100.010696 65.0 101.023201 999.0 102.026299 103.0 113.023201 215.0 113.9944 55.0 114.031403 93.0 115.038803 512.0 116.042397 111.0 119.033699 332.0 121.064598 257.0 122.068199 139.0 125.022903 78.0 125.096001 231.0 126.099503 55.0 143.034103 121.0 151.075806 82.0 165.054794 107.0 166.057693 65.0 168.910507 68.0 209.0448 65.0 301.1651 207.0 302.168091 96.0 345.119995 64.0 345.156097 418.0 346.124695 60.0 346.158905 320.0 389.105988 112.0 389.147186 257.0 390.110992 127.0 390.154114 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350711 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 132.0578 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350711 SCANS=29172 55.0186 152.0 56.772099 71.0 57.034302 134.0 59.013699 779.0 71.013802 829.0 72.609497 95.0 72.993202 567.0 75.009102 144.0 80.682297 90.0 84.021698 107.0 85.0298 999.0 86.834503 78.0 87.008904 94.0 95.014297 104.0 100.699303 87.0 113.025597 762.0 136.496399 108.0 211.134903 507.0 214.111206 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350712 PEPMASS=338.785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 66.7156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MP_NEG:scan:3626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350712 SCANS=29173 74.660004 149.0 77.985703 150.0 79.569 159.0 81.510597 144.0 83.727097 146.0 92.010696 136.0 92.9282 721.0 94.925201 999.0 96.922203 300.0 102.267403 154.0 121.958603 156.0 152.883698 317.0 162.839203 159.0 164.838593 204.0 195.937393 166.0 212.875107 152.0 220.365494 141.0 286.256989 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350713 PEPMASS=793.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 614.166 Da; putative annotation: N/A; putative formula: C42H23N4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350713 SCANS=29174 57.430698 20.0 59.012501 153.0 71.012398 203.0 73.027802 34.0 75.121498 24.0 78.957703 27.0 83.012001 23.0 85.028099 66.0 86.794601 21.0 87.007301 22.0 87.0672 22.0 89.022903 364.0 91.796501 57.0 91.802696 63.0 96.958603 84.0 96.968102 68.0 100.103401 20.0 101.022903 306.0 102.947403 23.0 112.976097 29.0 112.984299 999.0 112.992203 37.0 113.023003 260.0 115.715897 22.0 119.033798 198.0 125.023102 73.0 131.034195 23.0 141.016098 41.0 143.0336 72.0 153.0159 40.0 159.027603 20.0 161.044601 69.0 165.016006 37.0 179.054993 148.0 193.071304 46.0 221.066299 157.0 243.047607 125.0 263.078094 32.0 300.737701 23.0 342.834015 25.0 355.12381 54.0 377.105988 45.0 383.122589 29.0 399.628601 21.0 408.585205 28.0 517.179016 41.0 591.39032 30.0 670.11377 37.0 679.229919 59.0 736.983276 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350714 PEPMASS=473.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 132.0209 Da; putative annotation: N/A; putative formula: C8H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350714 SCANS=29175 50.916801 129.0 52.562599 127.0 52.967701 136.0 59.0126 796.0 68.996902 373.0 69.033302 240.0 70.7118 328.0 70.715401 142.0 71.012497 762.0 76.999496 135.0 85.028198 999.0 86.435997 160.0 89.022903 222.0 100.493599 163.0 101.023102 384.0 126.309097 161.0 149.022797 172.0 159.656204 139.0 223.060303 677.0 303.384613 140.0 429.137207 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350715 PEPMASS=703.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 510.3951 Da; putative annotation: N/A; putative formula: C29H55N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350715 SCANS=29176 56.083099 34.0 57.0336 72.0 59.012798 447.0 60.538898 35.0 71.012802 481.0 72.992203 96.0 73.028603 63.0 75.007698 161.0 78.917999 40.0 81.021103 34.0 83.012802 47.0 85.028503 396.0 87.007698 155.0 89.023399 72.0 91.945396 53.0 95.012802 73.0 97.065002 67.0 99.007896 124.0 101.023499 95.0 113.023499 610.0 114.026901 50.0 115.919899 34.0 116.928101 49.0 125.096298 840.0 126.099899 76.0 129.018402 40.0 143.034103 37.0 166.558807 34.0 175.024399 57.0 183.102203 64.0 187.097198 999.0 188.1008 79.0 201.113297 48.0 209.118195 201.0 227.129105 41.0 243.196503 101.0 253.093201 61.0 255.2332 520.0 256.236908 96.0 290.208099 38.0 303.502502 65.0 405.177002 48.0 423.188507 40.0 458.314301 150.0 459.315186 45.0 465.197388 52.0 626.926025 34.0 702.517029 101.0 703.431824 156.0 703.521301 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350716 PEPMASS=308.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 115.0422 Da; putative annotation: N/A; putative formula: C8H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_E:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350716 SCANS=29177 57.033699 24.0 59.013199 254.0 71.013298 168.0 72.9925 85.0 73.029099 39.0 75.008301 999.0 79.956703 47.0 80.964699 113.0 85.029198 510.0 87.008499 218.0 89.0242 47.0 95.013496 115.0 96.959999 817.0 98.955704 43.0 99.008797 247.0 101.024002 30.0 103.003502 75.0 107.050003 32.0 108.176804 23.0 111.0093 23.0 113.024597 729.0 115.003601 101.0 116.050598 41.0 117.019402 98.0 120.045502 130.0 129.020096 26.0 131.028 37.0 131.037704 766.0 132.041199 26.0 135.045502 24.0 155.108002 205.0 156.111496 29.0 160.040695 96.0 161.060699 212.0 172.098099 135.0 172.939102 23.0 174.956894 24.0 175.024994 155.0 187.007004 209.0 188.010605 30.0 199.098099 80.0 228.067093 25.0 240.087204 33.0 290.065613 26.0 290.140198 36.0 307.122986 769.0 308.023712 25.0 308.076111 688.0 308.123688 196.0 308.155212 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350717 PEPMASS=563.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 388.1867 Da; putative annotation: N/A; putative formula: C19H28N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:4438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350717 SCANS=29178 57.033199 23.0 59.012501 86.0 71.012497 63.0 71.015701 10.0 72.991699 15.0 75.007301 28.0 85.028099 156.0 87.007401 23.0 89.023201 25.0 95.012398 44.0 99.007202 44.0 103.002197 28.0 113.023102 239.0 115.002502 12.0 117.017899 29.0 129.018005 16.0 175.023697 69.0 193.034607 43.0 275.202209 20.0 319.190887 999.0 387.177704 30.0 495.224609 80.0 517.198975 19.0 563.209778 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350718 PEPMASS=474.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 42.0175 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T112M_20210330_8wk_RBG:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350718 SCANS=29179 54.4002 17.0 59.012699 68.0 61.559399 15.0 71.012703 42.0 75.007599 18.0 78.957901 51.0 85.028397 187.0 86.031601 20.0 87.007698 16.0 95.012604 36.0 96.015999 20.0 98.334198 16.0 99.007599 54.0 103.002296 30.0 113.023201 453.0 114.026604 82.0 115.002602 25.0 116.2332 14.0 117.018204 25.0 117.636299 18.0 125.342201 15.0 152.994705 500.0 153.998306 24.0 157.485504 17.0 170.575302 15.0 175.023804 128.0 175.352905 14.0 176.026993 26.0 187.270004 14.0 192.659195 15.0 213.2117 338.0 213.216904 19.0 213.721802 14.0 277.216705 236.0 279.232513 89.0 280.235901 46.0 281.247711 117.0 295.19751 15.0 297.185211 331.0 298.188599 999.0 303.231995 95.0 304.00589 104.0 304.236115 37.0 305.247986 43.0 314.278809 16.0 342.86731 17.0 410.44339 16.0 422.27179 15.0 474.21991 39.0 474.260803 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350719 PEPMASS=319.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylthiohydantoin L-histidine (delta mass: 48.0766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d-14:scan:3999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350719 SCANS=29180 63.854801 59.0 65.013199 221.0 65.071899 51.0 66.008301 411.0 76.615898 54.0 82.4664 55.0 84.651497 61.0 89.514099 58.0 90.959503 54.0 96.917603 65.0 106.039803 999.0 107.035301 270.0 111.116898 59.0 111.472198 57.0 114.450996 60.0 120.055099 65.0 121.050903 93.0 130.040604 62.0 131.035294 111.0 133.050797 67.0 145.051697 164.0 147.066803 85.0 157.051498 126.0 172.062302 122.0 197.082001 87.0 200.094696 72.0 209.083603 71.0 210.078003 110.0 211.073196 90.0 212.094193 133.0 213.090103 91.0 223.074997 101.0 236.0952 84.0 237.090393 156.0 238.084595 73.0 239.106506 83.0 277.098389 78.0 278.118011 89.0 278.985687 117.0 292.133392 116.0 301.093903 72.0 318.980988 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350720 PEPMASS=212.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dopamine - 30.0 eV (delta mass: 60.0579 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350720 SCANS=29181 61.990799 43.0 83.049103 300.0 108.049301 114.0 122.060997 999.0 126.131401 123.0 138.058105 129.0 152.0672 68.0 168.137604 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350721 PEPMASS=268.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 108.9915 Da; putative annotation: N/A; putative formula: C3H-1N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350721 SCANS=29182 61.9884 61.0 65.003799 207.0 107.0093 186.0 117.030998 28.0 122.024399 57.0 132.022598 295.0 141.038101 122.0 151.003098 739.0 165.910706 33.0 167.047607 100.0 183.044693 104.0 184.053101 139.0 195.047607 413.0 211.039093 355.0 224.045593 115.0 224.052994 192.0 226.028305 116.0 239.033707 751.0 240.042801 239.0 267.029785 378.0 268.002991 126.0 268.038605 999.0 268.1586 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350722 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 138.1042 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350722 SCANS=29183 57.0308 69.0 57.033501 405.0 59.012798 731.0 71.013 220.0 72.992203 173.0 73.028503 334.0 74.280998 79.0 75.007698 173.0 83.049103 168.0 85.028397 233.0 87.007599 999.0 87.044197 189.0 89.023804 137.0 97.064903 313.0 99.044197 226.0 101.023499 182.0 102.940498 79.0 111.008202 87.0 111.044296 85.0 113.0233 152.0 113.059898 127.0 115.039398 130.0 123.044701 110.0 125.059799 167.0 127.038902 134.0 127.075798 152.0 129.054794 105.0 139.075806 112.0 143.070694 409.0 145.049698 134.0 155.034607 71.0 155.105301 100.0 157.086304 76.0 159.065399 124.0 160.842102 111.0 183.100693 96.0 185.081802 97.0 220.401398 308.0 315.144012 83.0 331.174286 106.0 374.704498 78.0 375.114807 98.0 375.161713 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350723 PEPMASS=299.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3R)-3-(4-Chlorophenyl)-D-glutamic acid (delta mass: 42.9804 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350723 SCANS=29184 196.028793 12.0 197.014999 24.0 210.021103 25.0 211.039398 94.0 213.022293 15.0 214.028503 11.0 225.018906 46.0 227.031204 97.0 244.229996 10.0 253.015305 46.0 254.876404 15.0 255.0271 989.0 256.031494 129.0 269.045013 18.0 281.005188 999.0 282.007507 118.0 299.013 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350724 PEPMASS=347.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098483_n:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350724 SCANS=29185 57.2066 44.0 59.012199 76.0 59.638699 44.0 70.028198 177.0 70.609398 46.0 71.012199 111.0 71.700104 44.0 85.028099 63.0 89.022797 130.0 94.028 133.0 96.958504 59.0 99.043602 62.0 101.023102 67.0 115.149902 52.0 118.689598 54.0 123.007599 71.0 124.030701 99.0 124.039001 954.0 134.330307 55.0 138.030899 181.0 139.038803 99.0 149.043594 55.0 155.034103 93.0 160.007294 54.0 161.044693 93.0 164.069702 48.0 165.040604 85.0 167.053207 70.0 168.077301 72.0 178.097702 287.0 181.035904 61.0 222.087906 999.0 279.053986 80.0 301.092804 127.0 347.136505 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350725 PEPMASS=274.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 141.0792 Da; putative annotation: N/A; putative formula: C7H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350725 SCANS=29186 51.645802 41.0 55.015202 45.0 59.012699 65.0 61.987301 125.0 62.6968 42.0 71.012703 247.0 73.028397 308.0 77.834099 38.0 85.028603 120.0 87.007896 85.0 89.0233 226.0 113.023102 67.0 115.002701 999.0 115.011497 69.0 115.919998 39.0 127.293198 41.0 130.086304 565.0 140.107803 52.0 142.050797 37.0 142.086105 52.0 152.107498 458.0 158.081696 172.0 158.098999 43.0 160.061096 118.0 164.106201 51.0 170.117706 195.0 186.113602 117.0 188.090302 97.0 194.117401 56.0 202.072403 94.0 205.2164 44.0 214.108795 113.0 230.103195 53.0 244.130707 126.0 256.119507 64.0 274.093811 669.0 274.129913 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350726 PEPMASS=255.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305161 Harman (delta mass: 73.9229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350726 SCANS=29187 79.955902 164.0 80.963699 11.0 93.033096 17.0 96.958801 12.0 100.002602 28.0 102.945503 10.0 107.048698 66.0 108.020302 13.0 122.023399 17.0 123.0438 23.0 127.050301 50.0 128.033997 18.0 137.059296 31.0 145.060699 165.0 151.0392 61.0 152.010193 65.0 152.042297 10.0 162.054901 25.0 165.019302 20.0 165.042099 999.0 166.026093 20.0 166.045395 85.0 167.033997 105.0 167.047501 10.0 168.005493 46.0 178.049896 16.0 180.065704 878.0 181.050003 26.0 181.069 74.0 182.021393 14.0 182.071396 12.0 183.029007 42.0 194.044601 11.0 197.044693 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350727 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 400.1521 Da; putative annotation: N/A; putative formula: C22H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C9:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350727 SCANS=29188 51.212799 93.0 54.284599 105.0 55.191002 99.0 59.013 999.0 65.087097 127.0 69.915901 115.0 71.013298 462.0 85.0075 184.0 85.029297 194.0 87.008102 137.0 89.024002 850.0 110.110802 120.0 113.024803 173.0 130.606598 129.0 137.6353 154.0 138.032196 181.0 151.062393 124.0 151.175903 123.0 153.056503 472.0 163.629898 116.0 194.059998 136.0 196.602295 159.0 196.991592 132.0 202.064697 171.0 203.072205 145.0 359.151489 197.0 362.180389 144.0 371.11441 198.0 372.030701 136.0 373.130798 192.0 389.123596 169.0 401.161804 178.0 419.174591 546.0 509.759399 141.0 551.215271 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350728 PEPMASS=736.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 232.9778 Da; putative annotation: N/A; putative formula: C10H3NO4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-1_NEG:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350728 SCANS=29189 50.449299 50.0 53.069901 13.0 58.186199 13.0 61.786201 24.0 63.787601 18.0 68.525299 14.0 81.793701 36.0 138.979095 13.0 141.935699 15.0 171.947296 574.0 172.955399 155.0 184.955597 22.0 185.963394 14.0 197.964203 19.0 201.958206 50.0 213.958099 80.0 214.966293 70.0 215.975006 29.0 216.982895 17.0 225.958603 29.0 231.968307 86.0 232.976395 33.0 244.740494 14.0 255.969193 58.0 257.981995 15.0 273.979492 561.0 274.986206 181.0 291.989807 66.0 303.98999 41.0 334.001312 33.0 335.009613 32.0 376.009796 41.0 394.022797 174.0 395.030396 205.0 412.033813 92.0 454.043488 999.0 466.038605 33.0 484.057587 19.0 508.052002 16.0 556.075989 347.0 574.08667 348.0 736.140503 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350729 PEPMASS=514.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 321.1705 Da; putative annotation: N/A; putative formula: C14H28NO5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12a-SA3-CC:scan:7711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350729 SCANS=29190 53.417198 81.0 55.412601 87.0 59.012199 144.0 71.012299 146.0 72.008301 90.0 72.991402 463.0 75.007202 395.0 81.910599 88.0 85.028 326.0 86.910202 92.0 92.106697 150.0 92.111702 205.0 95.012901 109.0 101.0233 106.0 103.001999 242.0 112.987999 108.0 113.023102 999.0 126.754402 102.0 175.024307 125.0 225.171402 92.0 272.152893 96.0 283.226288 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350730 PEPMASS=1003.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 618.3176 Da; putative annotation: N/A; putative formula: C34H46N6OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350730 SCANS=29191 179.071396 19.0 190.021698 19.0 190.024094 34.0 190.026596 47.0 190.029099 39.0 190.031601 23.0 205.036697 18.0 205.039505 50.0 205.042297 181.0 205.045105 487.0 205.047897 817.0 205.050705 999.0 205.053497 738.0 205.056198 417.0 205.059006 133.0 205.061798 38.0 206.048401 25.0 206.051193 42.0 206.054001 53.0 206.056793 40.0 206.059601 24.0 221.079193 19.0 221.082306 22.0 223.050095 20.0 223.053299 71.0 223.056396 144.0 223.059601 221.0 223.062805 217.0 223.065903 139.0 223.069107 66.0 223.072205 19.0 247.054504 44.0 247.058197 72.0 247.061905 84.0 247.065506 59.0 247.069199 32.0 265.063904 20.0 265.067993 35.0 265.072113 43.0 265.076202 32.0 265.080292 18.0 325.089386 27.0 325.095001 28.0 325.100494 19.0 385.095001 20.0 385.102203 44.0 385.109406 71.0 385.116486 77.0 385.123688 52.0 385.13089 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350731 PEPMASS=619.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 440.4139 Da; putative annotation: N/A; putative formula: C28H57OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:23305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350731 SCANS=29192 59.0168 140.0 59.024399 126.0 59.0327 71.0 61.991001 999.0 62.009399 33.0 62.031898 32.0 71.016998 324.0 71.048599 17.0 85.030403 112.0 89.023804 476.0 95.0103 39.0 101.023499 91.0 101.033096 20.0 113.023003 354.0 119.034599 265.0 131.029404 69.0 143.037903 24.0 161.039902 154.0 601.515625 99.0 619.370605 151.0 619.41449 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350732 PEPMASS=455.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 114.0668 Da; putative annotation: 2-Ethyl-2-hydroxybutyric acid; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350732 SCANS=29193 71.014603 134.0 89.0261 75.0 101.025703 119.0 113.024803 42.0 119.036499 101.0 131.078796 91.0 143.0345 157.0 161.038406 50.0 161.0439 175.0 161.049301 84.0 177.017303 53.0 179.057404 380.0 196.087708 18.0 221.068298 147.0 275.102295 88.0 277.109192 154.0 409.173309 999.0 455.083313 28.0 455.135986 197.0 455.151001 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350733 PEPMASS=476.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 176.0323 Da; putative annotation: Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350733 SCANS=29194 71.012901 81.0 71.013199 162.0 71.013496 247.0 71.013802 240.0 71.014099 152.0 71.014397 71.0 72.992302 146.0 72.992599 254.0 72.992897 336.0 72.993202 268.0 72.9935 158.0 78.958603 87.0 78.959 118.0 78.959297 96.0 79.956703 113.0 79.9571 183.0 79.957397 202.0 79.957703 138.0 79.958099 73.0 80.9646 119.0 80.964897 190.0 80.965302 199.0 80.965599 132.0 80.966003 66.0 85.0289 66.0 85.029297 106.0 85.029701 115.0 85.029999 77.0 96.958603 106.0 96.959 357.0 96.959503 682.0 96.9599 999.0 96.960403 909.0 96.960899 564.0 96.961304 245.0 96.9618 68.0 113.023903 60.0 113.024498 71.0 138.968796 64.0 138.969604 129.0 138.970398 198.0 138.971207 191.0 138.971893 122.0 193.034195 77.0 193.0354 104.0 193.036697 85.0 198.992096 59.0 300.037109 90.0 300.039612 119.0 300.042114 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350734 PEPMASS=958.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 779.4487 Da; putative annotation: N/A; putative formula: C51H61N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350734 SCANS=29195 67.779297 64.0 71.012604 102.0 73.028198 15.0 83.012703 16.0 85.028297 25.0 87.007599 10.0 89.023201 155.0 95.012398 11.0 97.005501 23.0 101.0233 186.0 103.038902 17.0 107.947502 10.0 113.023499 89.0 119.033897 97.0 125.023804 21.0 131.033997 13.0 143.034195 111.0 161.045105 50.0 163.060501 63.0 177.358002 11.0 179.055801 46.0 205.071503 60.0 242.568207 12.0 373.268707 11.0 504.564301 12.0 511.8367 11.0 604.388611 41.0 658.651306 11.0 750.445374 424.0 766.445984 22.0 912.498291 999.0 917.826782 11.0 958.508179 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350735 PEPMASS=552.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 373.2462 Da; putative annotation: N/A; putative formula: C19H35NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350735 SCANS=29196 50.174801 76.0 53.936001 88.0 56.4921 78.0 59.013 999.0 64.696999 85.0 71.013199 305.0 73.028801 107.0 85.028801 244.0 87.066101 98.0 89.024002 166.0 91.890503 189.0 95.013298 124.0 101.023903 729.0 103.585297 103.0 105.383698 114.0 113.024101 280.0 119.034798 220.0 143.034195 135.0 151.018906 124.0 161.044907 125.0 176.345703 100.0 214.0952 127.0 250.506699 103.0 256.680695 125.0 347.242889 564.0 509.295898 755.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350736 PEPMASS=399.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 102.1256 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_15-02:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350736 SCANS=29197 54.758099 87.0 57.033798 134.0 57.160301 68.0 59.013 78.0 61.005901 79.0 62.723301 94.0 69.265297 82.0 71.837303 70.0 73.029099 83.0 73.094398 76.0 73.995399 79.0 76.022102 96.0 80.728401 71.0 83.049797 327.0 83.204803 79.0 85.065201 109.0 89.725998 82.0 92.938103 83.0 97.1828 91.0 99.0812 100.0 108.4561 74.0 112.985603 337.0 113.097198 385.0 119.119499 81.0 128.974792 106.0 149.060699 215.0 163.076401 97.0 164.842606 101.0 175.660599 93.0 180.401993 94.0 181.050903 144.0 193.159698 254.0 251.128998 160.0 253.270096 96.0 265.148193 110.0 275.23941 85.0 293.248993 999.0 294.252411 166.0 296.755188 100.0 298.870789 91.0 317.248596 590.0 318.252289 119.0 333.171387 307.0 353.270111 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350737 PEPMASS=566.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 385.153 Da; putative annotation: N/A; putative formula: C22H27NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350737 SCANS=29198 55.036999 109.0 59.013401 443.0 67.216202 90.0 71.013603 305.0 73.029099 149.0 85.029602 124.0 89.024498 211.0 101.024696 464.0 106.510002 92.0 113.024696 133.0 118.190804 101.0 164.1521 127.0 168.0672 128.0 169.402496 120.0 317.043793 134.0 356.828613 128.0 361.166595 999.0 384.151886 124.0 485.363892 142.0 523.220276 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350738 PEPMASS=479.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 313.998 Da; putative annotation: N/A; putative formula: C5H6N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200429_neg_1:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350738 SCANS=29199 75.007004 162.0 78.917503 244.0 83.048401 130.0 85.027802 192.0 87.007103 222.0 87.043198 105.0 89.411697 103.0 96.958199 723.0 99.007004 139.0 99.0438 208.0 101.022697 129.0 104.996597 111.0 109.065102 93.0 111.0438 127.0 113.023003 139.0 113.059196 101.0 115.002197 134.0 115.038696 113.0 117.017601 138.0 121.027802 744.0 123.043701 106.0 125.059898 99.0 126.493103 111.0 126.903198 170.0 127.038902 106.0 129.0177 219.0 129.306198 98.0 139.038101 133.0 139.757401 94.0 146.965195 155.0 147.028595 196.0 149.022903 123.0 151.039093 137.0 160.589798 107.0 163.001404 128.0 165.017899 999.0 167.069199 104.0 178.996796 109.0 185.0448 128.0 187.000702 151.0 193.013596 115.0 199.060104 105.0 201.0746 218.0 215.091507 117.0 229.072006 142.0 230.896103 116.0 235.059402 112.0 239.053497 200.0 272.039215 118.0 317.033203 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350739 PEPMASS=400.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 221.0176 Da; putative annotation: N/A; putative formula: C9H8N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-rf:scan:4147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350739 SCANS=29200 44.994701 137.0 55.016701 273.0 59.011501 683.0 61.9879 410.0 71.0103 273.0 85.024803 410.0 86.029404 137.0 89.023201 999.0 90.023201 410.0 98.033302 117.0 99.0028 117.0 100.0093 117.0 101.0196 137.0 102.020699 117.0 113.018204 547.0 114.027496 273.0 119.030701 683.0 120.037102 137.0 126.907799 117.0 131.041504 117.0 132.027893 137.0 143.032196 117.0 144.040695 137.0 156.059998 117.0 158.984497 137.0 161.044907 137.0 162.052399 137.0 179.057693 137.0 180.054001 273.0 180.257706 117.0 206.063507 117.0 224.098495 117.0 244.133408 117.0 250.0784 137.0 257.0336 117.0 274.084595 117.0 283.118011 117.0 309.030701 117.0 310.108795 117.0 312.012512 117.0 314.073914 117.0 317.988892 117.0 339.329498 117.0 340.342499 117.0 356.013092 117.0 356.180206 117.0 377.270294 117.0 382.098206 117.0 400.127106 137.0 400.273285 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350740 PEPMASS=376.857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl (delta mass: 37.986 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:7249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350740 SCANS=29201 43.000801 59.0 59.0126 51.0 61.9869 59.0 80.912003 59.0 86.850098 51.0 96.956497 59.0 99.920898 51.0 116.925697 707.0 127.0345 51.0 137.018997 51.0 156.893402 51.0 157.0448 51.0 159.005798 51.0 182.9814 59.0 187.994293 51.0 194.903107 51.0 196.933197 51.0 200.949295 51.0 203.056595 51.0 205.003799 51.0 206.087906 51.0 209.135498 51.0 257.933502 59.0 258.914093 51.0 271.075287 51.0 274.885712 118.0 276.855896 59.0 278.861206 51.0 281.243713 51.0 292.887085 118.0 293.905396 118.0 294.877197 51.0 296.876404 51.0 296.980499 51.0 300.970703 51.0 313.904694 51.0 314.841705 51.0 320.870087 51.0 322.96051 51.0 332.934509 51.0 339.218414 118.0 340.861389 999.0 341.056091 51.0 345.252808 51.0 358.614105 51.0 358.845703 177.0 361.416809 51.0 364.7052 51.0 377.030304 51.0 377.134003 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350741 PEPMASS=533.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 71.931 Da; putative annotation: N/A; putative formula: CH-2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-11-ESIneg_01_30835:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350741 SCANS=29202 89.021599 254.0 191.033493 319.0 191.266907 130.0 192.998199 266.0 232.836105 225.0 353.085297 236.0 354.091705 142.0 371.094299 999.0 371.264496 118.0 371.328186 118.0 371.969513 118.0 374.668304 189.0 376.872101 355.0 443.20929 136.0 487.062408 207.0 533.153015 402.0 533.565308 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350742 PEPMASS=189.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Etilefrine (delta mass: 8.9137 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:14706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350742 SCANS=29203 50.4473 52.0 51.202499 42.0 52.7836 48.0 54.422901 46.0 56.157799 40.0 56.854099 41.0 63.844501 49.0 71.549103 48.0 83.817802 49.0 99.009499 58.0 99.925697 180.0 101.951797 287.0 102.948799 142.0 115.920799 245.0 121.029602 999.0 121.688698 58.0 124.685501 50.0 130.943802 55.0 145.941696 107.0 162.102203 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350743 PEPMASS=631.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.2127 Da; putative annotation: N/A; putative formula: C23H40N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350743 SCANS=29204 55.0187 96.0 55.428501 61.0 59.013699 624.0 69.608803 71.0 71.013802 544.0 72.993401 286.0 73.029404 85.0 75.008797 151.0 75.151802 71.0 85.029999 999.0 87.009399 110.0 89.025101 127.0 95.014397 134.0 96.775101 66.0 99.0093 186.0 103.667702 89.0 113.025497 875.0 120.980499 82.0 153.031693 188.0 163.644501 91.0 175.026093 100.0 193.035904 112.0 211.134201 636.0 243.064194 95.0 267.524994 75.0 351.071503 96.0 364.480988 82.0 380.362396 83.0 387.165894 675.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350744 PEPMASS=361.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 200.2137 Da; putative annotation: N/A; putative formula: C9H24N6O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350744 SCANS=29205 51.6791 37.0 55.018101 79.0 57.033699 51.0 59.0131 808.0 62.884602 48.0 71.013298 391.0 73.029099 260.0 76.241501 48.0 78.300102 39.0 79.490997 42.0 80.691803 41.0 83.013397 144.0 85.029198 312.0 89.023804 141.0 91.889397 48.0 96.220398 48.0 96.552902 47.0 99.008598 117.0 101.0243 999.0 113.024696 170.0 138.645493 42.0 149.901596 46.0 161.045807 76.0 215.712799 50.0 268.350189 58.0 285.434998 50.0 307.239594 52.0 361.259308 369.0 361.440399 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350745 PEPMASS=403.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 161.9603 Da; putative annotation: N/A; putative formula: C8H2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_505:scan:6708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350745 SCANS=29206 58.470798 17.0 64.378502 20.0 66.602402 27.0 68.023201 20.0 74.543098 19.0 77.642197 18.0 78.173203 19.0 78.985703 24.0 93.034698 30.0 133.552704 18.0 139.4664 20.0 151.978806 71.0 171.988693 20.0 192.102905 70.0 195.082001 72.0 196.978897 17.0 197.061096 168.0 211.076797 44.0 213.054993 52.0 215.033707 20.0 224.047897 57.0 226.041504 38.0 226.063797 784.0 238.063797 69.0 239.071503 568.0 240.080307 61.0 241.0867 161.0 258.053314 332.0 261.02179 42.0 272.068207 23.0 303.034607 33.0 304.040802 27.0 305.049408 77.0 361.035614 63.0 403.047394 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350746 PEPMASS=234.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 14.0154 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350746 SCANS=29207 55.410999 27.0 58.028599 45.0 58.318001 28.0 59.0126 162.0 62.401501 21.0 71.012604 79.0 71.431702 22.0 81.854797 24.0 82.028702 35.0 83.012802 50.0 87.924004 27.0 89.0233 53.0 99.0075 31.0 100.0392 999.0 101.023201 57.0 101.923798 57.0 103.918999 70.0 112.039299 267.0 113.023399 42.0 114.054802 48.0 117.0979 25.0 124.039398 47.0 128.034302 35.0 131.729706 23.0 133.012894 29.0 136.039505 92.0 140.034195 74.0 142.050003 84.0 144.351593 25.0 154.050095 109.0 168.065704 29.0 187.098999 27.0 196.443695 25.0 201.710602 25.0 202.071793 51.0 204.086807 145.0 218.043304 338.0 234.098206 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350747 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 240.1363 Da; putative annotation: N/A; putative formula: C13H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350747 SCANS=29208 57.033699 58.0 59.012798 463.0 69.033501 110.0 71.012802 857.0 72.992104 297.0 73.028503 247.0 75.007698 306.0 85.028503 412.0 87.007698 121.0 87.043999 53.0 93.033699 54.0 95.049301 81.0 97.028603 280.0 99.007301 68.0 99.044098 275.0 101.023201 108.0 107.048897 62.0 109.028603 67.0 109.064796 71.0 111.043999 112.0 113.023399 163.0 115.0392 537.0 121.065002 71.0 123.044296 102.0 123.080498 90.0 125.059799 117.0 127.039597 66.0 133.064804 90.0 135.080597 67.0 137.059799 98.0 141.018097 54.0 149.060394 65.0 151.075394 267.0 159.029099 74.0 163.075699 126.0 165.055603 49.0 165.0914 60.0 175.0755 63.0 201.091904 53.0 220.104904 190.0 225.112198 62.0 255.123795 162.0 267.123199 124.0 271.11731 131.0 305.139313 80.0 323.149994 103.0 367.140106 90.0 381.115509 60.0 385.152191 203.0 417.181091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350748 PEPMASS=483.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 334.1389 Da; putative annotation: N/A; putative formula: C14H18N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350748 SCANS=29209 51.934299 36.0 59.012798 125.0 60.266701 35.0 60.527401 31.0 69.201401 35.0 71.012802 114.0 78.958 38.0 82.467598 34.0 85.028297 41.0 86.758301 33.0 87.0075 55.0 89.023598 259.0 97.616798 35.0 101.0233 159.0 113.023399 168.0 128.034103 86.0 131.033905 76.0 134.2285 32.0 141.065994 100.0 143.034302 40.0 149.044601 66.0 159.029099 33.0 159.077301 69.0 161.0457 31.0 169.026901 41.0 169.060501 52.0 171.076797 999.0 175.023605 99.0 179.055206 74.0 199.037506 72.0 200.057297 64.0 213.087708 43.0 225.280106 32.0 231.0979 88.0 245.164902 39.0 290.087891 75.0 335.08371 53.0 483.13739 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350749 PEPMASS=687.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 346.1484 Da; putative annotation: N/A; putative formula: C23H23OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350749 SCANS=29210 59.013302 45.0 71.014297 91.0 73.0299 91.0 74.035004 45.0 79.014603 45.0 89.022003 91.0 90.025902 39.0 91.027496 45.0 97.026901 136.0 98.035896 45.0 99.030602 45.0 101.020798 290.0 102.020599 91.0 103.028 91.0 104.031898 45.0 113.023697 91.0 115.0392 45.0 121.039398 45.0 125.022102 91.0 143.041 181.0 144.039505 91.0 145.037994 136.0 146.041702 45.0 156.040802 39.0 161.043198 999.0 162.048798 790.0 163.0522 894.0 164.0569 136.0 165.055695 91.0 179.053604 653.0 180.061096 136.0 181.061996 550.0 182.069397 91.0 183.070206 45.0 263.086792 91.0 264.081604 91.0 265.087402 91.0 266.08371 91.0 267.072693 45.0 280.971802 45.0 281.0849 45.0 283.098389 91.0 287.515991 39.0 294.0849 39.0 341.113403 91.0 342.118591 45.0 343.109711 91.0 344.117889 45.0 344.97879 45.0 345.106689 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350750 PEPMASS=870.705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 709.6599 Da; putative annotation: N/A; putative formula: C45H83N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350750 SCANS=29211 71.012802 688.0 72.992203 22.0 73.028397 37.0 78.958 20.0 83.012802 30.0 85.028503 65.0 87.007896 48.0 89.023499 999.0 95.013 39.0 96.7388 11.0 99.007797 11.0 101.023598 802.0 113.023697 358.0 119.034401 268.0 125.023697 14.0 131.034393 51.0 143.034805 71.0 149.045502 29.0 152.995605 29.0 161.045395 91.0 179.056 46.0 237.221802 16.0 263.238708 15.0 281.247986 23.0 337.310211 14.0 365.341705 69.0 380.386902 12.0 381.372986 53.0 406.405914 37.0 501.334991 12.0 614.621582 12.0 632.632385 12.0 644.625793 16.0 662.647522 155.0 824.695984 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350751 PEPMASS=414.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 155.9576 Da; putative annotation: N/A; putative formula: C2H8P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_G:scan:3594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350751 SCANS=29212 78.957603 958.0 96.968201 999.0 119.0158 17.0 138.978806 39.0 150.979202 32.0 156.935394 480.0 168.989899 28.0 174.946198 36.0 180.990097 15.0 199.001205 43.0 216.902603 96.0 234.913605 250.0 240.957199 59.0 259.022614 89.0 264.957092 39.0 282.967987 88.0 300.97879 181.0 318.935699 19.0 324.926208 17.0 342.935303 141.0 360.945709 194.0 361.946899 17.0 370.869904 27.0 378.855896 26.0 378.956512 28.0 396.865997 52.0 414.823395 19.0 415.286713 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350752 PEPMASS=568.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 223.0687 Da; putative annotation: N/A; putative formula: C7H13NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A5:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350752 SCANS=29213 71.109497 43.0 81.206299 46.0 83.154099 46.0 87.900497 44.0 91.311897 44.0 112.085602 46.0 126.184799 39.0 130.522003 45.0 134.037994 52.0 135.045105 79.0 137.550507 50.0 149.060806 402.0 161.060303 51.0 165.055695 541.0 167.071304 898.0 168.641296 44.0 179.071198 999.0 221.082504 184.0 315.123413 319.0 327.123413 67.0 355.577606 58.0 363.144592 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350753 PEPMASS=221.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 70.9892 Da; putative annotation: N/A; putative formula: C2H2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:5107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350753 SCANS=29214 56.165798 42.0 63.153 40.0 65.016403 41.0 66.360603 40.0 72.054901 47.0 91.912399 45.0 96.355797 41.0 121.029602 102.0 125.254501 41.0 128.234695 44.0 129.019699 64.0 130.791199 45.0 149.0242 228.0 150.027802 56.0 151.040207 125.0 177.019196 999.0 178.022995 149.0 182.862198 53.0 183.4048 48.0 194.635406 48.0 198.292694 44.0 217.926193 48.0 221.009201 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350754 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 94.0152 Da; putative annotation: N/A; putative formula: H-2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:5819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350754 SCANS=29215 51.0429 44.0 51.558201 41.0 53.337898 52.0 54.369301 42.0 59.737701 44.0 67.0289 44.0 70.103203 55.0 72.992699 86.0 73.029198 79.0 81.034401 202.0 83.013702 190.0 91.551399 50.0 93.034599 87.0 95.287399 51.0 95.867699 56.0 97.029404 295.0 99.045197 351.0 99.536797 59.0 111.008904 127.0 115.040398 95.0 125.024498 999.0 126.027802 102.0 127.003899 124.0 141.176804 53.0 143.035294 176.0 153.019501 109.0 157.050903 99.0 159.029999 451.0 173.045807 82.0 173.052994 62.0 177.020004 73.0 187.024506 330.0 200.071701 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350755 PEPMASS=513.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350755 SCANS=29216 59.012501 430.0 59.994598 69.0 69.809097 69.0 71.012299 205.0 75.0075 171.0 79.937302 73.0 85.027901 534.0 87.007599 110.0 89.023201 90.0 91.803299 82.0 94.584198 83.0 95.012497 162.0 99.007202 162.0 113.023003 578.0 117.139603 78.0 137.059601 224.0 138.178604 76.0 149.5466 92.0 163.039307 554.0 167.086594 88.0 173.0448 247.0 175.0242 130.0 181.050003 999.0 337.092499 176.0 337.200104 197.0 339.1409 80.0 377.130005 84.0 439.585693 84.0 445.252502 81.0 513.127075 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350756 PEPMASS=203.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 58.0037 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350756 SCANS=29217 20.607201 31.0 40.017601 87.0 40.192101 48.0 41.998402 387.0 42.087399 36.0 42.304199 32.0 43.018299 199.0 44.014198 123.0 58.159302 39.0 70.0308 72.0 74.482101 26.0 75.009499 109.0 79.957901 271.0 83.024902 94.0 87.044899 90.0 87.056198 602.0 87.305496 24.0 87.320099 36.0 87.375801 24.0 88.0401 999.0 88.183296 51.0 88.429298 29.0 88.466599 24.0 88.591301 27.0 90.545502 43.0 96.009399 165.0 98.025299 141.0 99.927696 104.0 106.982697 94.0 114.019897 440.0 116.050499 80.0 118.970398 138.0 119.975098 109.0 121.072899 39.0 124.007202 170.0 125.029602 63.0 129.064499 114.0 129.091507 39.0 129.574707 36.0 135.033905 65.0 137.395996 26.0 154.947906 82.0 158.121094 63.0 160.050797 32.0 161.004501 77.0 165.101303 46.0 173.074005 53.0 173.093399 56.0 184.223404 29.0 185.055206 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350757 PEPMASS=463.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 270.1626 Da; putative annotation: N/A; putative formula: C11H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301336_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_2_Neg:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350757 SCANS=29218 57.0336 362.0 59.012901 674.0 71.012802 219.0 71.049202 167.0 72.992203 302.0 73.028397 610.0 78.918098 327.0 79.956398 407.0 80.915901 453.0 80.964203 757.0 83.049301 233.0 85.028503 205.0 87.007896 328.0 95.0494 178.0 96.959099 619.0 97.028198 183.0 97.064903 168.0 99.044403 220.0 109.064903 191.0 111.044502 243.0 113.023598 208.0 116.928001 187.0 125.059998 185.0 126.904602 356.0 135.080704 184.0 139.0755 183.0 151.076202 155.0 165.091904 179.0 218.804703 460.0 243.174393 148.0 269.155396 149.0 287.166107 143.0 287.202087 156.0 299.165009 209.0 313.181793 206.0 313.217194 146.0 325.181305 193.0 331.192505 186.0 343.19281 202.0 357.169189 171.0 357.209686 148.0 375.219086 236.0 387.180695 169.0 401.189392 179.0 401.240387 187.0 419.164398 143.0 419.204987 311.0 419.249603 277.0 463.189789 712.0 463.234802 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350758 PEPMASS=203.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 24.9718 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_2-neg_2ndbatch:scan:17152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350758 SCANS=29219 59.190601 125.0 60.2864 54.0 68.829803 10.0 80.902702 24.0 83.1632 87.0 97.140701 53.0 110.975899 27.0 118.011803 14.0 120.977798 46.0 127.010201 146.0 129.0961 44.0 133.162704 30.0 140.110794 17.0 141.064697 54.0 143.922501 29.0 149.023102 43.0 155.226196 15.0 156.9505 70.0 157.969299 195.0 158.989304 999.0 160.030701 72.0 160.9617 195.0 162.007294 423.0 162.767105 41.0 172.1026 18.0 173.024994 24.0 175.0215 57.0 187.022903 43.0 202.019608 18.0 203.014008 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350759 PEPMASS=204.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 11.9306 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350759 SCANS=29220 50.664398 36.0 55.017799 134.0 55.641499 37.0 57.033501 42.0 59.012699 683.0 64.377602 33.0 65.444397 37.0 67.0177 66.0 68.997101 99.0 69.033501 48.0 71.012703 837.0 72.991997 520.0 73.028397 99.0 75.007599 999.0 83.012703 172.0 85.028297 63.0 87.0075 416.0 89.023201 97.0 96.991898 85.0 99.0075 377.0 101.023201 68.0 103.002602 41.0 111.0075 177.0 112.986702 198.0 113.023399 69.0 115.002502 824.0 117.018097 118.0 117.154099 34.0 118.965103 92.0 124.9869 121.0 127.002502 69.0 129.018097 251.0 129.294495 34.0 130.942398 38.0 130.964996 619.0 133.013199 51.0 136.651001 34.0 142.997406 254.0 145.013107 153.0 148.975494 255.0 154.997498 104.0 158.949997 109.0 158.960007 670.0 159.667297 36.0 173.008102 53.0 175.023697 66.0 176.970596 382.0 183.3936 37.0 204.965698 101.0 205.034698 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350760 PEPMASS=564.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 223.0361 Da; putative annotation: N/A; putative formula: C5H10N3O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350760 SCANS=29221 45.996201 50.0 59.009899 101.0 61.986301 549.0 73.0252 101.0 74.026703 50.0 83.006699 50.0 89.019798 151.0 90.023697 50.0 97.024803 201.0 98.029602 50.0 101.0187 494.0 102.031197 101.0 113.0187 101.0 115.035698 101.0 119.035698 101.0 120.036003 43.0 125.024902 101.0 126.023201 43.0 143.030899 201.0 144.037796 50.0 160.540894 50.0 161.039902 999.0 161.546799 50.0 162.047394 686.0 179.044907 597.0 180.054306 303.0 184.480804 50.0 221.068802 252.0 222.079193 50.0 236.1129 50.0 263.077911 151.0 264.077301 151.0 281.087891 101.0 282.08551 151.0 323.086304 50.0 324.100098 50.0 341.117798 101.0 342.109985 151.0 366.1633 50.0 383.112 319.0 384.122192 597.0 408.116089 43.0 425.134705 101.0 426.120514 252.0 443.122101 43.0 444.113708 50.0 486.099609 50.0 503.139893 50.0 504.174408 101.0 564.090576 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350761 PEPMASS=515.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350761 SCANS=29222 67.018303 49.0 85.029404 85.0 88.542397 36.0 93.034401 123.0 100.320602 40.0 111.045097 50.0 135.045303 699.0 151.412704 39.0 158.489899 40.0 161.024704 121.0 173.044495 113.0 179.034805 384.0 191.039993 79.0 191.056198 999.0 284.762512 40.0 327.991699 43.0 341.086304 126.0 353.086212 163.0 449.658295 38.0 515.141113 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350762 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 218.167 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350762 SCANS=29223 55.017601 51.0 57.033298 223.0 59.012501 199.0 69.8965 39.0 71.012398 305.0 72.991699 164.0 73.027901 56.0 75.002998 43.0 75.007401 999.0 78.957497 55.0 83.012398 104.0 85.028099 794.0 87.007202 94.0 87.043701 82.0 94.979301 71.0 95.012398 65.0 99.007103 60.0 113.023003 274.0 179.483002 45.0 217.158798 102.0 393.190796 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350763 PEPMASS=329.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 163.0071 Da; putative annotation: N/A; putative formula: C4HN7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.LWS1_neg:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350763 SCANS=29224 80.024597 49.0 95.049797 49.0 101.024902 86.0 113.024399 162.0 122.0373 999.0 123.044197 277.0 125.023697 98.0 150.041306 56.0 161.045502 131.0 164.070694 70.0 165.053894 121.0 166.086807 52.0 169.015198 133.0 192.103302 121.0 282.084198 68.0 285.097687 54.0 328.102112 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350764 PEPMASS=255.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 104.0962 Da; putative annotation: N/A; putative formula: C9H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18503_NEG:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350764 SCANS=29225 87.008301 11.0 92.995399 50.0 104.995796 54.0 109.065804 32.0 128.995895 26.0 141.128494 213.0 142.992599 82.0 151.017303 59.0 152.996201 11.0 162.999802 11.0 166.992599 52.0 167.143799 88.0 169.087097 38.0 170.987701 267.0 171.023804 15.0 183.139099 11.0 186.999893 24.0 187.098206 41.0 187.134003 999.0 190.993698 63.0 193.123398 193.0 194.987595 125.0 195.005997 23.0 209.192001 14.0 211.114304 16.0 211.134003 225.0 211.152893 15.0 211.169998 24.0 211.207001 12.0 212.008194 64.0 214.994202 238.0 215.014206 16.0 235.000793 87.0 237.185806 26.0 254.984695 162.0 255.007797 62.0 255.033798 11.0 255.064896 42.0 255.123993 496.0 255.160202 80.0 255.196701 227.0 255.233902 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350765 PEPMASS=178.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.0126 Da; putative annotation: N/A; putative formula: HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_35_HILICneg:scan:10540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350765 SCANS=29226 44.998299 528.0 51.467201 51.0 55.0191 69.0 59.013901 840.0 68.996002 311.0 71.014 631.0 73.0298 260.0 80.916496 56.0 83.013603 47.0 84.990501 46.0 85.029602 122.0 86.986298 220.0 89.024498 670.0 92.919998 244.0 93.034599 91.0 97.029198 49.0 101.024498 687.0 112.985703 999.0 112.998398 75.0 113.024399 90.0 114.936501 119.0 115.040703 57.0 116.934898 121.0 119.035599 123.0 131.035294 66.0 136.910797 125.0 163.061295 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350766 PEPMASS=581.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 400.1136 Da; putative annotation: N/A; putative formula: C18H28N2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350766 SCANS=29227 57.2612 48.0 59.013199 324.0 61.987801 66.0 63.959499 55.0 64.182701 50.0 67.5886 59.0 71.013298 215.0 71.3368 59.0 71.952301 52.0 73.028999 154.0 82.649002 53.0 85.028999 85.0 87.030197 55.0 89.0242 245.0 90.9226 46.0 90.964897 59.0 96.560097 55.0 101.024399 283.0 103.039902 170.0 104.308998 60.0 107.139801 64.0 112.985802 72.0 113.024399 129.0 116.7211 53.0 119.585899 51.0 121.029297 98.0 125.0243 315.0 133.055695 56.0 137.024399 537.0 150.032196 118.0 151.039902 75.0 163.040298 69.0 163.061203 133.0 165.055695 388.0 169.014008 121.0 174.956207 227.0 195.065994 130.0 197.157898 58.0 199.076202 55.0 227.071304 999.0 228.074799 177.0 242.943802 76.0 260.477386 62.0 267.123901 65.0 300.027008 71.0 300.997711 68.0 301.034607 84.0 463.911407 61.0 544.875977 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350767 PEPMASS=226.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 49.9558 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Amygdala_14_HILICneg:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350767 SCANS=29228 57.0345 214.0 59.014198 106.0 66.958504 103.0 71.014198 186.0 77.672997 99.0 80.594398 122.0 85.0298 108.0 99.009102 999.0 110.593803 112.0 111.008797 261.0 112.988297 983.0 125.900497 427.0 127.898102 669.0 129.019806 252.0 142.997894 194.0 173.009903 493.0 173.773605 110.0 178.992706 151.0 180.831299 201.0 206.989807 122.0 209.804306 120.0 225.776596 115.0 226.995697 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350768 PEPMASS=431.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 280.0579 Da; putative annotation: N/A; putative formula: C13H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350768 SCANS=29229 50.0121 49.0 59.012501 999.0 64.558899 57.0 69.033203 942.0 69.841797 259.0 70.089401 47.0 71.012398 302.0 73.028297 404.0 77.386002 64.0 83.012604 121.0 88.982597 49.0 89.023399 69.0 95.048897 266.0 96.778297 76.0 101.023003 243.0 113.022697 104.0 117.032799 148.0 121.027901 86.0 121.0644 472.0 123.043701 94.0 133.047897 53.0 165.054596 283.0 165.066299 54.0 183.064804 90.0 195.938995 60.0 209.044006 86.0 243.404694 59.0 283.061096 368.0 283.087402 56.0 311.055695 525.0 387.128387 118.0 431.097809 503.0 431.231506 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350769 PEPMASS=1101.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 760.4736 Da; putative annotation: N/A; putative formula: C39H64N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8421:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350769 SCANS=29230 75.013 22.0 82.218201 20.0 85.0326 49.0 89.023697 56.0 93.810303 23.0 101.023399 235.0 109.033699 28.0 112.016502 47.0 113.0242 240.0 119.034599 69.0 125.0214 114.0 127.644501 25.0 131.032593 356.0 143.013397 26.0 143.031296 105.0 143.097 25.0 145.054596 50.0 149.030899 21.0 159.024094 31.0 161.0448 304.0 179.054199 329.0 221.067505 135.0 233.066498 52.0 245.057693 37.0 263.075806 168.0 273.026703 26.0 298.03479 25.0 323.100311 141.0 324.094299 62.0 433.816101 21.0 585.368591 33.0 600.004211 24.0 603.417786 23.0 629.35791 21.0 657.205811 36.0 730.25061 20.0 731.436279 209.0 762.458191 19.0 762.498596 37.0 893.490723 34.0 894.490112 35.0 910.502686 49.0 923.44989 20.0 923.510803 22.0 942.088684 21.0 1054.232544 20.0 1055.548584 999.0 1055.974243 21.0 1056.553467 453.0 1060.737793 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350770 PEPMASS=555.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 214.1004 Da; putative annotation: N/A; putative formula: C7H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350770 SCANS=29231 57.033501 113.0 59.012901 331.0 67.017899 82.0 69.033401 76.0 71.012901 467.0 72.992203 225.0 73.028397 522.0 75.007698 183.0 80.915802 76.0 83.013 85.0 85.028503 302.0 87.007896 242.0 87.044197 128.0 89.023598 102.0 95.049103 123.0 97.028702 185.0 99.008102 111.0 99.044197 180.0 101.023499 295.0 107.049103 106.0 111.007698 72.0 111.044403 146.0 113.023697 153.0 116.927803 117.0 121.065201 85.0 123.044601 102.0 125.0243 82.0 125.059601 87.0 126.904404 75.0 127.039299 117.0 137.060303 85.0 139.039597 100.0 139.075897 82.0 141.055496 72.0 143.034698 88.0 151.039001 119.0 160.842102 115.0 162.837906 86.0 182.082199 297.0 183.085403 197.0 191.072601 82.0 205.086304 74.0 212.0923 134.0 213.095596 73.0 219.039307 476.0 303.152893 100.0 487.23819 640.0 509.205688 85.0 519.264282 999.0 555.255188 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350771 PEPMASS=324.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 95.079 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350771 SCANS=29232 78.957497 999.0 80.9618 13.0 87.007202 39.0 96.967903 695.0 96.983398 14.0 98.972198 16.0 111.018204 70.0 112.022003 50.0 116.033501 45.0 124.0056 17.0 138.978394 64.0 139.981796 15.0 150.978302 53.0 151.981598 29.0 186.038406 11.0 192.988602 22.0 193.992004 22.0 210.999695 71.0 212.002808 70.0 280.020813 13.0 281.023804 61.0 306.104095 19.0 324.029602 674.0 324.117188 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350772 PEPMASS=310.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 160.9563 Da; putative annotation: N/A; putative formula: C7H-1NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:4372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350772 SCANS=29233 50.119999 63.0 55.8708 68.0 59.013199 847.0 59.938999 67.0 66.760201 75.0 71.013397 411.0 87.635101 72.0 89.024101 729.0 89.119202 73.0 90.027496 96.0 96.305298 102.0 99.794899 81.0 100.852097 91.0 101.0243 544.0 101.481499 80.0 102.039703 80.0 103.920197 87.0 107.050499 113.0 111.953003 77.0 113.024498 331.0 119.035004 358.0 127.944 171.0 129.055801 403.0 131.035202 91.0 133.028702 79.0 136.725098 91.0 141.749603 92.0 146.961105 147.0 171.492096 80.0 171.932907 82.0 174.9561 243.0 177.019302 108.0 179.035202 247.0 191.035507 145.0 205.013596 112.0 217.014099 145.0 220.006699 999.0 221.009003 181.0 231.460007 79.0 234.718201 87.0 238.017303 300.0 239.103195 81.0 249.412201 79.0 263.995392 125.0 280.42749 82.0 282.006714 430.0 283.01181 113.0 304.946503 91.0 309.118805 887.0 310.122894 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350773 PEPMASS=351.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 92.0165 Da; putative annotation: N/A; putative formula: H4N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350773 SCANS=29234 71.013298 21.0 79.956902 28.0 80.964699 29.0 95.952003 14.0 96.959999 999.0 101.024399 12.0 109.029404 64.0 138.970596 55.0 150.970596 14.0 241.002304 109.0 351.039215 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350774 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.1367 Da; putative annotation: N/A; putative formula: C11H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ157_neg_1:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350774 SCANS=29235 57.0336 330.0 59.012798 489.0 71.013 138.0 71.049301 120.0 72.992203 212.0 73.028603 212.0 75.007797 110.0 80.915901 104.0 83.0495 159.0 85.028603 145.0 87.007896 261.0 87.044403 124.0 95.049301 110.0 96.959 281.0 97.028297 128.0 97.065399 112.0 109.065201 147.0 111.044197 128.0 111.081001 103.0 113.023499 120.0 116.927597 131.0 121.0653 117.0 123.080704 104.0 125.024002 113.0 125.059998 115.0 135.080902 138.0 137.0961 123.0 139.039398 116.0 151.076096 97.0 161.096802 113.0 163.075897 127.0 217.1241 120.0 218.779907 417.0 229.160797 94.0 255.175903 128.0 271.134308 103.0 281.155487 95.0 281.191711 99.0 299.165405 129.0 299.201202 95.0 317.140503 94.0 317.177307 93.0 325.181793 115.0 343.192505 105.0 361.204803 122.0 387.183899 125.0 405.193298 206.0 431.168213 127.0 449.17749 237.0 493.166992 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350775 PEPMASS=353.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 174.1781 Da; putative annotation: N/A; putative formula: C14H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B11_278:scan:2061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350775 SCANS=29236 53.860001 42.0 55.0182 120.0 59.0131 754.0 60.9744 52.0 71.013199 385.0 73.0289 201.0 78.965302 58.0 83.013397 119.0 85.0289 232.0 86.000801 52.0 89.0243 76.0 99.008904 49.0 101.0242 595.0 113.0243 148.0 116.050598 37.0 142.027802 43.0 153.706894 38.0 161.045105 79.0 222.421997 42.0 333.227814 999.0 333.263489 327.0 335.258698 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350776 PEPMASS=516.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 341.2933 Da; putative annotation: N/A; putative formula: C20H39NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:7396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350776 SCANS=29237 50.671501 43.0 55.017601 71.0 57.033298 138.0 59.012501 104.0 71.012398 144.0 72.9916 137.0 74.0233 504.0 75.007301 771.0 85.028099 684.0 87.007202 53.0 87.055801 42.0 91.804604 84.0 99.0075 74.0 113.022797 329.0 181.488495 45.0 238.181198 93.0 240.196899 66.0 268.503204 44.0 340.285095 72.0 448.307312 562.0 516.318176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350777 PEPMASS=317.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 92.0376 Da; putative annotation: N/A; putative formula: C5H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D005d0:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350777 SCANS=29238 65.013 165.0 66.0084 166.0 75.251404 64.0 80.804001 57.0 82.039803 131.0 90.008301 82.0 91.497704 61.0 102.746101 71.0 106.039902 999.0 107.035004 164.0 130.039795 99.0 131.035599 164.0 144.056 103.0 145.050903 114.0 157.052094 86.0 169.049698 78.0 171.067307 155.0 172.062393 113.0 177.375397 75.0 181.051193 84.0 189.278305 70.0 197.830597 73.0 210.078293 112.0 211.0737 118.0 222.078094 96.0 224.093399 119.0 225.090393 84.0 235.073105 105.0 236.092407 119.0 237.087601 83.0 248.095001 136.0 249.089706 127.0 252.099701 101.0 263.104706 200.0 275.108307 129.0 276.100189 90.0 290.118195 236.0 291.114014 104.0 316.984589 92.0 317.12561 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350778 PEPMASS=691.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:12192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350778 SCANS=29239 53.6926 69.0 56.514999 80.0 59.0131 322.0 59.617199 68.0 60.162498 71.0 61.3554 73.0 61.987701 122.0 63.893902 75.0 65.7565 80.0 71.013298 228.0 87.008202 109.0 89.0242 725.0 101.0242 573.0 112.985703 189.0 113.024597 130.0 119.034897 136.0 120.393799 97.0 120.841904 95.0 125.024399 99.0 128.684204 101.0 132.931 100.0 135.4048 90.0 135.410095 85.0 142.098297 97.0 143.035004 127.0 145.521805 86.0 149.560501 100.0 161.045395 124.0 171.102798 357.0 194.197205 95.0 201.181305 108.0 217.978104 93.0 235.170303 259.0 275.201111 526.0 283.358185 97.0 293.212006 999.0 294.216095 286.0 397.134705 229.0 415.144592 138.0 428.100494 99.0 522.742126 112.0 616.383972 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350779 PEPMASS=417.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 161.1436 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg19:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350779 SCANS=29240 171.061005 40.0 180.901901 60.0 195.053894 61.0 199.156006 79.0 209.063202 70.0 212.962097 70.0 213.8685 65.0 214.910904 40.0 220.077301 61.0 230.913605 58.0 232.973694 72.0 237.940399 65.0 239.181595 63.0 247.065598 61.0 247.309601 40.0 255.212097 137.0 255.757294 34.0 260.869202 41.0 307.227997 58.0 321.185486 56.0 327.151093 60.0 329.127197 433.0 329.1922 60.0 329.386597 52.0 330.127808 170.0 330.657593 32.0 331.13501 63.0 338.803589 50.0 366.736115 40.0 366.995911 99.0 367.328491 38.0 371.148987 70.0 371.169098 130.0 371.188599 47.0 373.117004 766.0 373.187714 36.0 373.642395 34.0 374.052704 34.0 374.117188 296.0 374.50119 47.0 375.116913 121.0 376.115387 130.0 385.030487 34.0 404.847107 74.0 415.126312 79.0 415.196198 52.0 415.361298 36.0 417.101196 999.0 417.17099 74.0 417.316711 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350780 PEPMASS=269.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cearoin (delta mass: 25.9848 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350780 SCANS=29241 55.839901 147.0 57.8391 147.0 113.139 138.0 154.438904 138.0 155.147903 129.0 185.486404 138.0 195.053299 203.0 206.518707 101.0 207.015396 143.0 207.132599 175.0 210.024704 216.0 225.055099 180.0 225.150299 193.0 226.025696 516.0 227.031204 157.0 249.322601 147.0 251.035706 502.0 251.343704 110.0 254.015503 999.0 255.021606 161.0 267.153503 161.0 269.048706 350.0 269.15921 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350781 PEPMASS=464.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.2801 Da; putative annotation: N/A; putative formula: C10H31N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_C_3_NEG_C18:scan:10453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350781 SCANS=29242 57.034302 173.0 59.013699 220.0 66.517601 61.0 71.013802 156.0 72.993103 97.0 74.024597 451.0 75.008598 999.0 85.029297 876.0 95.484497 72.0 96.960098 117.0 99.009499 66.0 100.933197 104.0 113.0243 738.0 116.928596 247.0 157.013794 74.0 178.286804 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350782 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 126.0319 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350782 SCANS=29243 55.017899 75.0 55.0182 97.0 59.012901 78.0 59.013401 98.0 71.011703 134.0 71.012299 407.0 71.012901 729.0 71.013397 999.0 71.014 827.0 71.014603 491.0 71.015099 176.0 72.991898 75.0 72.9925 114.0 72.993103 105.0 73.028099 106.0 73.028702 176.0 73.029297 207.0 73.0299 147.0 73.030502 77.0 83.013298 99.0 83.014 98.0 85.027702 139.0 85.028397 266.0 85.029198 391.0 85.0299 358.0 85.030602 221.0 85.031403 94.0 95.012802 77.0 95.013603 107.0 95.014503 88.0 99.008202 105.0 99.009102 116.0 99.010101 79.0 101.021698 103.0 101.022598 259.0 101.023598 429.0 101.024498 495.0 101.025497 348.0 101.026497 187.0 113.0215 101.0 113.022697 209.0 113.023804 324.0 113.025002 320.0 113.0261 205.0 113.027199 98.0 125.022903 111.0 125.0243 155.0 125.025597 130.0 125.026901 76.0 161.045593 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350783 PEPMASS=487.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 146.1458 Da; putative annotation: N/A; putative formula: C12H18O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:5-ACR24c:scan:8456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350783 SCANS=29244 57.033001 208.0 59.012199 806.0 71.012199 171.0 78.9534 153.0 78.957199 717.0 82.724098 141.0 85.027901 161.0 87.007202 279.0 89.023003 143.0 92.188004 276.0 94.710297 120.0 101.022903 209.0 127.037903 166.0 152.9944 148.0 171.100494 185.0 248.290695 143.0 252.224503 140.0 341.101013 121.0 341.25061 149.0 350.190094 129.0 480.38501 186.0 487.288696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350784 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 114.0529 Da; putative annotation: N/A; putative formula: C3H6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350784 SCANS=29245 55.018101 31.0 59.0135 224.0 68.995399 54.0 69.0373 29.0 71.016998 32.0 85.030098 96.0 87.045998 22.0 89.023697 124.0 93.044403 22.0 99.044899 73.0 101.024902 31.0 111.007401 130.0 112.027702 24.0 112.986298 37.0 113.027397 25.0 113.035797 123.0 117.056503 13.0 119.045502 25.0 123.042603 34.0 125.022903 142.0 132.046204 35.0 141.054901 27.0 143.034393 60.0 147.065598 84.0 149.027206 223.0 149.045502 71.0 163.088501 30.0 167.035706 199.0 173.011002 10.0 175.057098 20.0 185.045395 999.0 193.070297 128.0 196.113907 22.0 213.140106 90.0 217.003006 34.0 219.0737 23.0 219.086197 23.0 223.028305 138.0 255.149597 37.0 299.074097 13.0 299.15921 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350785 PEPMASS=363.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 202.1566 Da; putative annotation: N/A; putative formula: C11H22O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_PLANK_NEG:scan:4079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350785 SCANS=29246 52.596199 35.0 58.006001 62.0 59.013901 289.0 59.044201 34.0 71.013802 183.0 72.485199 38.0 73.029404 715.0 73.034599 45.0 83.013802 141.0 85.029503 116.0 93.859497 33.0 95.013603 39.0 97.029404 239.0 97.036201 30.0 100.016701 161.0 101.016602 73.0 101.024399 711.0 113.024399 480.0 114.310799 35.0 115.0401 338.0 143.035202 54.0 158.939301 44.0 158.979004 88.0 161.045593 179.0 169.123398 999.0 230.968399 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350786 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 270.1466 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350786 SCANS=29247 59.012501 999.0 70.800301 88.0 71.012398 789.0 71.288803 103.0 71.292 161.0 73.027901 150.0 73.959602 85.0 89.023003 573.0 97.028297 96.0 99.007401 137.0 101.023102 267.0 115.105598 106.0 117.159599 94.0 125.022697 570.0 131.0327 101.0 138.054398 367.0 149.044693 175.0 185.117493 486.0 191.054703 115.0 208.250107 92.0 233.066193 410.0 293.087799 806.0 316.671814 101.0 328.317413 102.0 405.691986 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350787 PEPMASS=407.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 148.0429 Da; putative annotation: N/A; putative formula: C11H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54RM_BESC-56-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1051:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350787 SCANS=29248 79.957298 24.0 80.964996 17.0 96.960098 999.0 96.963997 34.0 96.965698 30.0 101.0243 14.0 121.029602 19.0 138.970703 73.0 150.970795 28.0 165.055603 17.0 202.078796 160.0 202.095901 39.0 202.100601 24.0 222.991501 11.0 241.002502 100.0 407.065491 891.0 407.092102 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350788 PEPMASS=599.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 406.1616 Da; putative annotation: N/A; putative formula: C26H22N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350788 SCANS=29249 54.349098 25.0 59.0126 194.0 62.246601 27.0 67.224701 28.0 68.285301 30.0 71.012398 96.0 72.069 30.0 72.9916 36.0 73.027901 78.0 81.044601 37.0 83.012497 78.0 83.997803 35.0 85.028099 75.0 87.007301 999.0 89.022903 55.0 91.793404 91.0 95.012398 32.0 98.059799 276.0 100.039001 149.0 101.022903 101.0 113.022797 164.0 114.592003 36.0 116.287697 30.0 117.2211 32.0 119.033302 95.0 126.054901 82.0 131.033493 105.0 170.044907 228.0 175.023804 63.0 175.669205 41.0 179.014496 30.0 233.395096 34.0 290.089386 96.0 304.337402 36.0 308.099304 36.0 498.412689 34.0 511.177795 60.0 581.18512 40.0 599.192627 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350789 PEPMASS=301.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 108.0422 Da; putative annotation: N/A; putative formula: C4H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350789 SCANS=29250 54.293098 13.0 55.017502 37.0 57.033199 113.0 59.009399 34.0 59.012501 999.0 63.125401 13.0 63.460602 14.0 67.017403 26.0 68.875603 14.0 71.012398 605.0 71.016403 27.0 72.991699 150.0 73.028 72.0 75.007301 272.0 80.049004 39.0 83.012398 18.0 85.020302 18.0 85.022697 22.0 85.028 844.0 86.030899 14.0 87.007301 303.0 89.022903 294.0 92.399597 16.0 95.012299 251.0 95.0485 14.0 97.064301 81.0 99.007301 420.0 101.023201 25.0 103.002403 84.0 107.048798 27.0 110.035698 41.0 111.007401 30.0 113.023003 595.0 115.002296 84.0 117.017998 196.0 123.044296 18.0 124.038902 39.0 125.043098 29.0 125.049896 26.0 125.059502 942.0 129.018005 88.0 157.013 19.0 175.024002 52.0 177.055298 24.0 193.0345 24.0 221.044495 40.0 221.081604 30.0 221.454193 17.0 274.313202 16.0 301.092896 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350790 PEPMASS=645.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 496.1419 Da; putative annotation: N/A; putative formula: C24H24N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350790 SCANS=29251 52.5252 79.0 52.978401 79.0 57.0345 111.0 57.5135 99.0 58.9235 91.0 59.013802 953.0 64.7071 107.0 67.018799 118.0 71.0112 88.0 71.013901 999.0 71.364197 100.0 73.029503 227.0 82.637001 107.0 83.014099 197.0 85.029404 600.0 97.057999 113.0 101.024597 168.0 106.812103 104.0 113.024803 535.0 130.259094 130.0 131.035294 133.0 206.377502 138.0 377.108093 129.0 446.335785 138.0 567.155579 216.0 585.166504 466.0 645.185303 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350791 PEPMASS=383.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnusone (delta mass: 90.0269 Da; putative annotation: N/A; putative formula: C2H6N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-1_neg:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350791 SCANS=29252 89.024696 94.0 91.056801 48.0 96.959801 66.0 103.053596 42.0 111.046204 70.0 114.058098 53.0 124.040901 19.0 127.044701 75.0 129.103607 76.0 138.062698 78.0 147.042496 293.0 160.936798 32.0 164.069199 246.0 177.105606 222.0 212.109604 73.0 221.095398 719.0 241.078995 52.0 249.158493 79.0 263.093689 27.0 291.1008 284.0 292.1138 28.0 293.108002 999.0 293.142914 57.0 383.146912 228.0 383.186615 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350792 PEPMASS=553.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 360.2306 Da; putative annotation: N/A; putative formula: C22H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ171_neg_1:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350792 SCANS=29253 57.033699 114.0 59.012798 629.0 61.473701 55.0 71.012901 203.0 72.992104 144.0 73.028503 55.0 75.007698 664.0 78.917702 35.0 80.963997 37.0 85.028397 425.0 87.007698 135.0 87.044502 32.0 89.023399 64.0 95.012703 33.0 95.049202 34.0 96.959099 43.0 97.028397 38.0 97.065201 45.0 99.007797 74.0 99.043602 32.0 103.003098 54.0 109.0653 40.0 113.023399 479.0 115.002701 34.0 116.010696 54.0 116.927498 64.0 117.0187 41.0 125.023201 35.0 125.060699 33.0 129.018402 37.0 130.997604 41.0 131.034607 34.0 135.079895 32.0 139.075897 35.0 149.008499 75.0 149.096497 70.0 157.013702 42.0 160.841293 41.0 175.024399 90.0 177.092804 32.0 179.033295 42.0 191.106201 34.0 225.202896 65.0 281.190613 50.0 299.202209 79.0 317.212006 89.0 493.243805 553.0 509.248993 63.0 517.247375 53.0 553.270691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350793 PEPMASS=857.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 678.35 Da; putative annotation: N/A; putative formula: C50H46O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350793 SCANS=29254 51.605301 17.0 55.599701 17.0 59.014099 999.0 71.014297 56.0 73.0298 21.0 85.029701 37.0 89.024498 39.0 101.024902 132.0 113.025299 50.0 119.036797 16.0 161.046494 75.0 190.0186 19.0 235.119904 612.0 277.131012 48.0 535.276611 35.0 569.049683 19.0 857.333679 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350794 PEPMASS=689.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 510.1943 Da; putative annotation: N/A; putative formula: C34H26N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350794 SCANS=29255 56.812801 100.0 59.014198 999.0 68.788696 98.0 71.014297 403.0 73.030296 136.0 89.024902 357.0 90.732803 105.0 96.118301 104.0 101.0252 414.0 113.0252 358.0 116.929497 277.0 119.035698 280.0 138.572693 100.0 179.058304 121.0 227.084503 147.0 242.106995 404.0 257.130615 274.0 271.109985 253.0 286.866913 135.0 301.119385 126.0 360.413788 136.0 397.144714 320.0 429.171112 152.0 460.15509 357.0 490.164093 709.0 504.173187 114.0 507.20929 171.0 537.217712 473.0 569.248291 167.0 581.20813 422.0 613.233215 189.0 629.355225 272.0 647.368408 383.0 657.219177 306.0 689.24823 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350795 PEPMASS=757.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 594.2533 Da; putative annotation: N/A; putative formula: C27H46O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096952_n:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350795 SCANS=29256 55.712399 84.0 58.116699 72.0 59.0126 505.0 59.0149 98.0 59.241798 81.0 61.588799 80.0 62.773201 70.0 71.012299 257.0 73.028 210.0 75.232201 100.0 89.023003 234.0 90.436996 88.0 99.043999 177.0 100.482697 83.0 101.023102 398.0 101.029297 94.0 103.038803 128.0 115.038498 113.0 119.032799 89.0 123.754898 89.0 131.033997 159.0 137.197601 90.0 163.060196 105.0 186.478607 95.0 207.138596 615.0 209.117798 139.0 223.972107 105.0 251.128906 999.0 255.586304 97.0 269.139587 489.0 431.196808 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350796 PEPMASS=637.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 444.2887 Da; putative annotation: N/A; putative formula: C28H36N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350796 SCANS=29257 57.033501 164.0 59.012798 353.0 68.994797 277.0 69.033501 214.0 71.012703 265.0 72.992104 410.0 73.028503 217.0 75.0075 143.0 83.0494 162.0 85.028503 531.0 87.007698 334.0 87.043602 215.0 95.012703 151.0 97.028297 260.0 99.007599 612.0 99.044403 192.0 109.028297 112.0 111.008003 119.0 112.984596 539.0 113.023499 597.0 123.007301 124.0 123.044296 123.0 125.059898 134.0 135.079803 104.0 137.023804 134.0 137.096497 105.0 141.018295 999.0 159.028702 120.0 163.039597 144.0 165.0923 165.0 218.682495 426.0 219.137894 141.0 221.116302 96.0 223.134399 101.0 235.132202 98.0 245.153503 128.0 289.142212 183.0 291.159912 336.0 303.122314 106.0 303.277893 104.0 305.138214 162.0 307.155609 135.0 347.186615 133.0 451.308685 156.0 461.291992 142.0 477.286194 707.0 478.288696 365.0 479.301086 140.0 519.28949 114.0 637.324219 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350797 PEPMASS=359.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 226.0853 Da; putative annotation: N/A; putative formula: C12H10N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B5:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350797 SCANS=29258 57.034901 104.0 59.014099 174.0 71.014297 61.0 71.050697 55.0 72.993401 126.0 73.029701 121.0 75.009102 60.0 85.029701 94.0 87.009102 367.0 87.045601 80.0 97.066399 58.0 99.045502 74.0 101.025299 54.0 109.066498 69.0 111.0457 78.0 113.025101 73.0 115.040398 73.0 123.0457 53.0 123.082298 59.0 125.061699 74.0 127.040901 60.0 135.081802 69.0 137.0616 74.0 137.098206 58.0 139.041 65.0 139.077606 60.0 149.098007 58.0 151.076401 75.0 153.056396 54.0 153.093094 58.0 163.114197 58.0 165.092606 92.0 165.129303 73.0 183.066803 53.0 191.088501 67.0 191.109802 153.0 209.119598 167.0 227.129196 59.0 235.098907 101.0 253.108902 236.0 271.118408 106.0 279.089386 102.0 297.098694 249.0 297.135498 130.0 315.101105 192.0 315.150391 153.0 341.082886 344.0 341.126709 114.0 359.095795 910.0 359.14679 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350798 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 328.0792 Da; putative annotation: N/A; putative formula: C12H4N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G6:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350798 SCANS=29259 51.447201 41.0 54.356998 46.0 57.5481 50.0 59.013199 52.0 59.850498 53.0 60.294701 45.0 74.940201 48.0 101.024399 85.0 111.0093 70.0 118.737 70.0 121.029099 90.0 123.008797 673.0 124.016602 382.0 137.024307 107.0 138.032196 999.0 139.039993 580.0 148.972198 68.0 151.912903 70.0 153.056107 192.0 153.243607 59.0 181.013702 72.0 182.021698 327.0 183.029495 535.0 197.0457 769.0 214.413193 60.0 256.701996 73.0 327.072906 180.0 336.242096 64.0 341.088287 404.0 398.622009 67.0 466.105286 79.0 481.13501 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350799 PEPMASS=657.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 478.2776 Da; putative annotation: N/A; putative formula: C23H42O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:5154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350799 SCANS=29260 59.013802 105.0 71.013901 198.0 73.029503 58.0 83.013702 22.0 85.029404 64.0 87.008598 18.0 89.024399 103.0 91.040199 12.0 95.014198 13.0 97.029404 18.0 99.008904 20.0 101.024399 230.0 113.024399 135.0 119.035004 61.0 125.024597 64.0 131.035294 14.0 133.050705 64.0 143.035294 33.0 157.050507 20.0 159.029907 23.0 161.045593 173.0 179.056793 31.0 203.056793 14.0 213.186005 999.0 221.066696 18.0 235.082306 244.0 245.066101 32.0 253.092804 122.0 263.077209 22.0 305.086914 16.0 323.098114 14.0 397.134613 736.0 415.144714 188.0 611.330505 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350800 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 94.0783 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_F4:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350800 SCANS=29261 54.906601 68.0 55.7327 75.0 57.033798 72.0 59.013302 999.0 71.013298 182.0 71.2323 67.0 72.628799 79.0 73.029198 97.0 78.803902 87.0 83.049698 81.0 83.5905 73.0 84.1409 73.0 85.029198 121.0 87.0448 128.0 87.348198 75.0 96.432899 75.0 97.029602 162.0 97.065697 107.0 111.082001 110.0 115.003799 129.0 115.040199 246.0 115.069099 78.0 117.110497 80.0 123.081596 88.0 125.061096 141.0 149.098099 139.0 167.072098 123.0 183.103302 153.0 185.119202 100.0 211.098206 132.0 230.057693 111.0 237.113602 120.0 243.124405 230.0 273.134888 649.0 273.170502 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350801 PEPMASS=641.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 460.3034 Da; putative annotation: 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid; putative formula: C24H44O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:12345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350801 SCANS=29262 53.8181 57.0 53.839401 42.0 54.158699 52.0 56.4314 48.0 59.013 147.0 61.987598 59.0 63.984001 54.0 67.017097 51.0 69.928802 46.0 71.0131 206.0 73.028801 151.0 77.223999 60.0 85.029099 174.0 89.024002 204.0 95.605698 57.0 99.008499 99.0 101.024002 275.0 101.431801 84.0 112.985497 999.0 113.0243 164.0 115.743301 67.0 118.249397 59.0 125.097099 84.0 129.990601 59.0 149.0457 60.0 161.045593 105.0 163.058701 59.0 169.014999 83.0 182.397705 65.0 186.727097 68.0 187.097702 70.0 194.5298 62.0 214.954803 52.0 237.149796 56.0 276.957489 57.0 301.274292 74.0 305.589386 59.0 316.918304 63.0 325.988708 68.0 329.233612 81.0 331.381897 77.0 463.327515 215.0 552.562317 79.0 577.471985 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350802 PEPMASS=917.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 738.4204 Da; putative annotation: 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside; putative formula: C39H62O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350802 SCANS=29263 64.3564 46.0 71.012901 801.0 72.359497 47.0 82.758698 52.0 83.013 51.0 85.028702 227.0 87.0075 72.0 87.203598 47.0 89.023399 999.0 95.013 146.0 101.023399 542.0 113.0233 401.0 119.033997 243.0 125.023697 73.0 131.034302 123.0 142.026505 198.0 143.034195 287.0 149.044998 82.0 153.851105 47.0 161.045395 63.0 177.378998 51.0 179.056198 63.0 205.6651 46.0 217.070297 56.0 225.126801 117.0 409.929596 51.0 411.78949 58.0 415.321686 842.0 511.34671 120.0 541.351318 453.0 559.365479 859.0 577.376526 196.0 691.406372 426.0 709.416321 408.0 721.417114 299.0 871.474426 682.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350803 PEPMASS=767.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 588.331 Da; putative annotation: N/A; putative formula: C44H45O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350803 SCANS=29264 59.012501 171.0 70.477997 46.0 70.665901 54.0 71.012604 249.0 73.028 81.0 85.028297 68.0 87.007202 91.0 89.023003 312.0 99.007401 118.0 99.464798 36.0 101.023102 377.0 102.273903 47.0 113.023102 179.0 119.034203 94.0 125.0233 59.0 131.0336 97.0 141.017899 50.0 148.498703 42.0 149.044601 105.0 161.043701 65.0 214.549896 35.0 218.232407 45.0 233.065994 125.0 254.730499 40.0 304.475586 37.0 409.274597 316.0 571.329285 436.0 628.751892 40.0 703.371521 999.0 721.380127 831.0 721.823914 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350804 PEPMASS=691.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:12067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350804 SCANS=29265 55.201801 51.0 59.0131 332.0 60.5504 63.0 68.483902 55.0 71.013298 269.0 71.246201 60.0 72.106499 53.0 81.607498 61.0 83.823898 57.0 87.556602 61.0 87.732201 57.0 89.024101 536.0 101.0243 460.0 112.985603 142.0 113.024399 123.0 116.307701 68.0 121.102303 98.0 133.926498 65.0 156.182297 63.0 161.045303 93.0 171.102905 440.0 173.3479 61.0 179.055801 90.0 194.783493 66.0 223.134399 205.0 224.136993 92.0 235.170303 272.0 275.201385 396.0 276.204712 157.0 293.212189 999.0 294.216003 189.0 385.280487 74.0 397.135101 176.0 405.726898 82.0 415.145294 148.0 432.075409 69.0 442.107513 70.0 444.759308 85.0 447.614014 73.0 514.491211 68.0 549.89679 72.0 599.903076 83.0 686.151611 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350805 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 318.1471 Da; putative annotation: N/A; putative formula: C11H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350805 SCANS=29266 57.0336 245.0 59.012798 709.0 69.033699 210.0 71.012802 338.0 72.992302 631.0 73.028603 999.0 75.007698 317.0 81.033897 184.0 83.012703 234.0 85.028297 349.0 87.007698 423.0 95.0494 166.0 97.028503 416.0 97.065002 192.0 99.007599 326.0 99.043999 387.0 101.023598 290.0 107.0495 176.0 109.028297 284.0 111.007599 155.0 111.044296 346.0 113.023201 278.0 113.059998 218.0 121.065002 223.0 123.044403 291.0 125.023598 242.0 125.059799 301.0 127.038902 181.0 129.018402 169.0 137.060196 331.0 139.039795 184.0 147.081406 158.0 149.059906 308.0 151.039093 189.0 153.055298 299.0 155.033707 159.0 163.076202 290.0 165.054199 198.0 175.076202 155.0 177.055893 212.0 177.091507 173.0 179.071899 157.0 181.086807 162.0 183.065201 182.0 191.071793 218.0 215.107895 183.0 225.715607 266.0 289.108398 157.0 317.140015 173.0 511.184296 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350806 PEPMASS=856.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 695.6447 Da; putative annotation: N/A; putative formula: C44H81N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350806 SCANS=29267 71.012802 664.0 72.991997 17.0 73.028397 36.0 83.012802 30.0 85.028503 59.0 87.007797 44.0 89.023499 999.0 95.012901 41.0 99.007896 11.0 101.023598 723.0 113.023697 351.0 119.034401 244.0 131.0345 46.0 143.034607 58.0 149.045593 30.0 161.045395 81.0 179.056305 52.0 237.222107 14.0 263.237396 16.0 366.371796 16.0 367.358398 54.0 392.388214 38.0 618.618774 11.0 630.616516 15.0 648.631409 149.0 810.683228 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350807 PEPMASS=306.938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 74.8938 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:17006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350807 SCANS=29268 50.045799 80.0 50.060398 65.0 51.390499 76.0 56.745998 85.0 59.507599 68.0 63.026501 88.0 68.6157 87.0 71.863602 82.0 73.030701 82.0 73.717102 72.0 73.895103 77.0 74.594101 90.0 74.841797 71.0 76.490196 86.0 84.607803 85.0 86.889999 80.0 104.2658 98.0 127.021797 84.0 128.947098 107.0 147.374695 83.0 183.865997 98.0 206.337097 127.0 214.926605 999.0 216.942307 202.0 245.802597 98.0 260.141388 98.0 260.932098 316.0 278.94281 277.0 282.243011 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350808 PEPMASS=742.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 549.4389 Da; putative annotation: N/A; putative formula: C33H59NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350808 SCANS=29269 55.101799 110.0 56.310101 138.0 56.627998 91.0 59.012901 240.0 59.543598 110.0 60.316601 139.0 65.133698 132.0 65.719704 110.0 65.815598 95.0 70.749603 146.0 70.828598 117.0 71.012802 516.0 72.992104 409.0 75.007797 163.0 80.681503 101.0 82.516098 126.0 85.028397 254.0 87.007599 242.0 89.023499 144.0 91.9384 134.0 105.435799 101.0 113.023499 643.0 116.359299 124.0 118.404198 102.0 132.151794 117.0 133.013199 267.0 151.813095 123.0 151.980392 131.0 154.995499 999.0 162.015198 112.0 192.264008 121.0 192.649307 108.0 193.035202 146.0 215.016693 112.0 303.500214 249.0 331.247711 105.0 355.277405 108.0 367.910309 121.0 377.169586 106.0 674.486572 159.0 696.468323 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350809 PEPMASS=395.909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 216.8524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:7815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350809 SCANS=29270 55.675499 11.0 59.012402 248.0 61.983601 20.0 61.9869 631.0 61.990299 17.0 71.012398 256.0 72.991798 21.0 73.028099 22.0 85.028099 64.0 87.043701 14.0 89.023102 276.0 92.176498 30.0 95.012001 18.0 99.0075 27.0 101.023102 187.0 102.9478 34.0 102.954201 15.0 109.088799 14.0 113.023003 135.0 119.033897 91.0 146.937393 45.0 146.961197 22.0 147.286194 13.0 149.352203 17.0 160.975098 20.0 161.044907 97.0 163.039001 26.0 163.949905 80.0 174.9552 60.0 177.590607 13.0 177.966599 16.0 179.055206 40.0 187.133301 38.0 190.928696 26.0 191.927399 17.0 191.932297 14.0 191.945404 761.0 192.949203 14.0 259.933594 120.0 280.182587 16.0 349.187012 999.0 350.190704 227.0 364.049194 16.0 395.191986 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350810 PEPMASS=278.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 129.0578 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S2_W1:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350810 SCANS=29271 55.019299 98.0 58.0299 45.0 59.014099 999.0 61.988899 931.0 63.993198 47.0 122.060799 65.0 134.072205 135.0 136.047607 102.0 146.0616 141.0 146.095505 141.0 149.065506 179.0 150.059906 143.0 152.080093 108.0 154.007599 73.0 154.0625 109.0 158.063004 74.0 162.061401 223.0 164.030197 112.0 169.093796 76.0 171.046204 77.0 174.063202 270.0 174.077103 116.0 179.085693 78.0 190.016602 121.0 190.087494 363.0 192.100403 81.0 200.076706 165.0 204.072601 209.0 206.069794 126.0 218.082108 259.0 230.099594 222.0 234.115799 179.0 234.148102 179.0 260.100494 189.0 278.077698 341.0 278.096405 146.0 278.13031 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350811 PEPMASS=220.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 41.9392 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-2-E100_IR002__087:scan:6345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350811 SCANS=29272 59.012199 999.0 71.0121 11.0 73.027802 96.0 85.027802 26.0 101.022697 29.0 131.033401 33.0 161.044296 160.0 178.984207 45.0 220.994598 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350812 PEPMASS=371.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 30.0988 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096978_n:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350812 SCANS=29273 57.033199 69.0 59.012402 762.0 71.012299 389.0 71.048599 72.0 72.9916 118.0 73.027901 144.0 75.9543 63.0 83.048798 137.0 85.028 452.0 85.0327 88.0 87.0075 158.0 87.043701 194.0 87.4524 64.0 89.023003 86.0 97.064201 81.0 99.007202 74.0 99.043602 222.0 101.022797 193.0 103.737701 72.0 109.064003 74.0 111.043404 82.0 113.023003 119.0 115.038498 158.0 121.028397 96.0 125.059601 94.0 125.0961 93.0 126.903702 103.0 129.054504 104.0 137.060104 75.0 141.0905 179.0 143.1064 148.0 146.578598 83.0 150.177902 81.0 151.076202 70.0 161.045197 120.0 165.090302 96.0 171.1017 99.0 178.025696 154.0 215.130905 76.0 226.994095 97.0 227.059692 120.0 255.055298 202.0 303.077087 196.0 327.180603 119.0 341.104401 90.0 353.197998 107.0 371.11319 309.0 371.160492 177.0 371.206085 999.0 371.245209 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350813 PEPMASS=422.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Amoxicillin (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D41_NEG:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350813 SCANS=29274 51.8111 24.0 75.8255 23.0 90.938301 80.0 93.033997 399.0 105.033798 27.0 114.037598 173.0 120.044601 50.0 123.044098 35.0 127.236504 24.0 129.0121 278.0 132.020706 62.0 133.028702 234.0 146.060501 31.0 148.0392 51.0 149.022293 103.0 152.082001 32.0 163.021301 61.0 171.996094 40.0 172.013901 23.0 172.0392 55.0 173.472305 85.0 178.050095 73.0 192.076904 195.0 198.0159 41.0 200.058105 77.0 201.518005 27.0 205.060898 146.0 206.027206 461.0 214.059006 34.0 215.985504 94.0 223.053604 515.0 228.009399 36.0 231.063705 34.0 243.112793 177.0 245.035599 299.0 249.0327 150.0 265.094696 40.0 281.012207 229.0 286.1185 621.0 290.0755 29.0 303.078888 38.0 308.100098 285.0 312.058899 72.0 320.106293 146.0 330.107513 77.0 343.070404 41.0 344.076294 34.0 364.095703 173.0 386.077606 999.0 422.054199 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350814 PEPMASS=455.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 276.1214 Da; putative annotation: N/A; putative formula: C15H21N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_10RF15467_NEG:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350814 SCANS=29275 50.970901 37.0 59.012299 72.0 67.82 187.0 69.504997 28.0 71.012497 175.0 81.130302 30.0 85.028297 78.0 87.007004 41.0 89.023003 139.0 99.007896 47.0 101.023201 162.0 112.984398 128.0 113.0037 33.0 113.022903 124.0 119.033897 67.0 131.034195 48.0 138.414795 34.0 143.034607 44.0 161.044495 143.0 179.054901 146.0 190.442093 37.0 191.054398 35.0 221.066498 220.0 409.171814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350815 PEPMASS=513.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 172.0826 Da; putative annotation: N/A; putative formula: C3H8N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E2_swab_blank:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350815 SCANS=29276 57.034 175.0 59.010601 27.0 59.013302 417.0 61.9879 23.0 68.995102 150.0 71.0131 191.0 73.028603 38.0 83.050201 158.0 85.0289 115.0 86.059196 22.0 87.008301 23.0 89.0243 235.0 95.014297 31.0 99.044899 267.0 101.024399 234.0 109.0662 26.0 111.0084 24.0 112.986 330.0 113.024597 150.0 113.061096 21.0 119.034897 51.0 123.044601 86.0 125.0243 131.0 135.044601 27.0 139.004303 23.0 140.655807 21.0 143.035202 30.0 147.081497 30.0 161.046402 40.0 179.055405 34.0 189.091599 180.0 295.132812 212.0 315.161804 340.0 363.94339 22.0 441.656006 24.0 475.200592 39.0 477.21109 999.0 513.190979 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350816 PEPMASS=872.685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 711.639 Da; putative annotation: N/A; putative formula: C44H81N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350816 SCANS=29277 61.987202 67.0 71.012802 601.0 72.991997 15.0 73.028397 18.0 83.012802 22.0 85.028503 41.0 87.007797 32.0 89.023499 999.0 95.013 31.0 101.023598 700.0 113.023697 324.0 119.034401 277.0 125.024002 12.0 131.034393 48.0 143.034698 51.0 149.045303 28.0 161.045502 44.0 179.056 56.0 280.264587 11.0 282.279785 93.0 335.331512 102.0 363.327209 11.0 381.336792 39.0 406.36969 33.0 646.615479 436.0 664.625977 110.0 826.682678 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350817 PEPMASS=854.674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 693.6282 Da; putative annotation: N/A; putative formula: C44H79N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350817 SCANS=29278 71.012802 677.0 73.028397 38.0 83.012802 29.0 85.028503 67.0 87.007698 40.0 89.023499 999.0 95.012901 39.0 101.023598 748.0 113.023697 327.0 119.034401 253.0 131.034393 46.0 143.034607 62.0 149.045502 26.0 161.045593 76.0 179.056107 41.0 364.357605 11.0 365.341492 34.0 367.356995 15.0 390.374115 31.0 392.390289 18.0 616.606201 12.0 628.599976 11.0 646.615601 140.0 808.660889 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350818 PEPMASS=868.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 707.644 Da; putative annotation: N/A; putative formula: C45H81N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350818 SCANS=29279 71.012802 695.0 72.991798 10.0 73.028397 40.0 83.012901 33.0 85.028397 47.0 87.007797 59.0 89.023499 999.0 95.013 33.0 96.731102 18.0 99.008003 14.0 101.023598 834.0 113.023804 362.0 119.034401 312.0 125.023804 11.0 131.034607 45.0 143.0345 79.0 149.0448 29.0 152.995193 11.0 161.024902 12.0 161.045593 81.0 179.056 58.0 237.222595 15.0 379.358307 50.0 404.389496 40.0 420.38559 14.0 628.611389 15.0 630.624573 10.0 660.63208 164.0 723.923523 11.0 822.664795 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350819 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 228.1725 Da; putative annotation: N/A; putative formula: C13H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350819 SCANS=29280 57.034 55.0 59.013302 81.0 69.033897 15.0 71.013397 162.0 72.992798 33.0 73.028999 13.0 75.0084 426.0 83.013397 15.0 85.029198 333.0 87.008499 64.0 87.044899 109.0 89.0243 21.0 95.013496 32.0 96.959999 53.0 97.029099 12.0 99.008698 38.0 103.0037 22.0 112.016502 15.0 113.024597 317.0 113.061096 44.0 115.003899 29.0 116.011398 19.0 117.019402 20.0 121.101997 21.0 129.019302 18.0 130.998398 15.0 139.112701 31.0 155.107803 27.0 157.014206 23.0 157.123306 13.0 175.024994 35.0 183.1026 11.0 187.007202 27.0 194.046204 12.0 201.113297 531.0 202.116699 16.0 211.1707 17.0 225.150208 19.0 227.165497 54.0 358.054413 11.0 385.185394 14.0 402.18689 11.0 403.197388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350820 PEPMASS=341.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_G3:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350820 SCANS=29281 54.134201 52.0 57.034 118.0 59.013199 999.0 71.013397 111.0 71.050003 93.0 73.029198 81.0 83.049896 141.0 85.029297 117.0 93.034798 169.0 97.0298 101.0 99.008797 146.0 99.044998 125.0 109.066399 60.0 111.082001 152.0 115.040298 84.0 123.045502 126.0 123.081802 84.0 125.061203 119.0 125.097801 212.0 135.081497 69.0 137.061295 110.0 139.077103 118.0 141.092896 70.0 151.076904 75.0 153.091995 70.0 163.077698 76.0 165.092407 113.0 169.087006 69.0 187.097107 68.0 210.255798 64.0 279.160187 76.0 281.083801 262.0 281.142914 79.0 297.11441 221.0 297.171112 351.0 340.049591 67.0 341.104401 86.0 341.120209 73.0 341.162109 466.0 341.198486 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350821 PEPMASS=525.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 346.2499 Da; putative annotation: N/A; putative formula: C16H35N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_13:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350821 SCANS=29282 59.009201 49.0 59.012199 999.0 62.000999 21.0 68.174004 18.0 71.012299 53.0 73.028 25.0 79.885002 19.0 83.012703 19.0 85.028099 33.0 89.023003 65.0 101.022903 146.0 113.022697 103.0 137.568695 19.0 161.044296 121.0 174.955597 54.0 205.328598 19.0 205.561203 21.0 240.361298 20.0 429.930908 24.0 459.248505 28.0 465.286591 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350822 PEPMASS=732.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 386.0752 Da; putative annotation: N/A; putative formula: C21H23O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:42_b3t3_double_KO:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350822 SCANS=29283 51.6572 81.0 78.958 999.0 84.368896 83.0 96.968399 198.0 98.126297 79.0 153.704407 75.0 231.656097 81.0 238.689697 81.0 238.810593 95.0 258.518311 83.0 302.717285 112.0 346.055206 104.0 385.066986 125.0 465.023499 112.0 522.78418 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350823 PEPMASS=477.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 326.0582 Da; putative annotation: N/A; putative formula: C14H18N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RM_SKWA-24-3-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run753:scan:4281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350823 SCANS=29284 53.953899 17.0 57.146999 17.0 57.7761 20.0 59.013199 92.0 63.623299 20.0 68.802002 20.0 71.013298 125.0 82.398804 22.0 89.0242 257.0 101.024399 87.0 102.845703 26.0 113.024597 64.0 119.035103 111.0 151.061493 108.0 161.046097 24.0 179.056198 199.0 222.840103 26.0 239.151398 22.0 256.654907 26.0 313.114105 999.0 335.095306 155.0 358.983795 24.0 395.117004 85.0 417.099304 234.0 477.120209 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350824 PEPMASS=423.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 244.9139 Da; putative annotation: N/A; putative formula: CN3O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350824 SCANS=29285 59.012501 999.0 60.0158 21.0 71.012398 20.0 82.959396 11.0 89.022903 74.0 101.023003 20.0 113.022797 12.0 119.0336 26.0 143.033295 11.0 145.104797 235.0 146.108093 11.0 152.995193 31.0 161.044907 10.0 179.055603 86.0 180.058807 28.0 279.232208 75.0 283.265289 72.0 285.2724 11.0 303.232208 37.0 341.10849 110.0 342.111206 189.0 386.292114 72.0 387.294312 55.0 423.242188 20.0 423.279388 97.0 423.350494 62.0 423.38681 36.0 423.419891 120.0 424.28479 27.0 424.351105 10.0 424.425812 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350825 PEPMASS=385.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 208.1463 Da; putative annotation: N/A; putative formula: C13H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350825 SCANS=29286 57.033501 547.0 59.009701 100.0 59.012798 999.0 71.012802 169.0 72.992104 202.0 73.028397 317.0 75.007698 136.0 78.917702 85.0 83.049103 298.0 85.028503 329.0 87.007698 998.0 87.0438 143.0 89.023201 158.0 95.048798 97.0 97.028702 99.0 97.064903 520.0 99.007797 89.0 99.0439 370.0 101.023499 136.0 109.064598 142.0 111.007599 184.0 111.044197 211.0 111.080399 352.0 113.023399 154.0 113.059799 382.0 115.039001 118.0 123.080498 109.0 125.0597 199.0 125.096199 214.0 127.039101 221.0 127.0755 127.0 129.054794 118.0 137.059906 88.0 139.075607 173.0 143.070297 190.0 153.054794 105.0 153.091705 102.0 162.838898 127.0 201.075897 89.0 207.137695 84.0 215.139404 146.0 220.549301 179.0 220.574799 234.0 225.146301 88.0 323.185486 83.0 341.194794 138.0 367.173889 121.0 385.139313 115.0 385.184113 637.0 385.234802 680.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350826 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 87.0418 Da; putative annotation: N/A; putative formula: C2H5N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060049:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350826 SCANS=29287 99.580399 35.0 104.021797 43.0 113.0243 51.0 116.912804 37.0 120.858299 35.0 122.517403 35.0 131.0271 34.0 131.444702 37.0 131.450394 44.0 131.468399 45.0 131.480804 50.0 131.500504 53.0 131.506195 87.0 131.514099 187.0 131.527298 124.0 131.5336 60.0 131.548004 39.0 131.584595 38.0 132.378998 36.0 137.810303 35.0 145.915894 41.0 146.119095 33.0 157.014206 37.0 160.400406 34.0 175.024796 95.0 193.035202 112.0 203.019806 36.0 213.149399 189.0 213.319901 39.0 234.774002 39.0 260.623199 40.0 263.406189 40.0 266.222107 36.0 270.329407 42.0 281.005096 41.0 285.794403 34.0 294.403687 43.0 302.144196 55.0 303.998901 36.0 313.061707 276.0 314.065002 54.0 322.999786 44.0 327.180908 89.0 344.103912 61.0 345.191101 999.0 346.193115 120.0 346.5802 35.0 362.895203 35.0 371.17041 431.0 383.054413 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350827 PEPMASS=440.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 247.0998 Da; putative annotation: N/A; putative formula: C17H13NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350827 SCANS=29288 57.033199 35.0 59.012501 207.0 71.012398 168.0 72.9916 53.0 73.028099 30.0 75.007202 50.0 85.028 202.0 87.007401 22.0 89.023102 47.0 90.688301 18.0 91.793999 27.0 95.012398 67.0 99.007599 61.0 103.002098 37.0 108.131798 21.0 113.022903 189.0 118.149399 21.0 131.274506 21.0 146.386093 21.0 150.788895 20.0 172.039398 999.0 193.035004 27.0 193.101395 64.0 198.769806 27.0 220.142105 30.0 231.048706 23.0 264.103607 185.0 417.640808 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350828 PEPMASS=288.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 70.0965 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:25:scan:3195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350828 SCANS=29289 72.790901 77.0 91.6539 69.0 97.517097 76.0 101.0392 70.0 112.075203 78.0 140.070999 999.0 151.402405 82.0 174.055695 583.0 218.020706 75.0 230.438004 69.0 244.134995 158.0 281.29541 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350829 PEPMASS=695.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:3 (delta mass: 135.9919 Da; putative annotation: N/A; putative formula: C3H5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:22363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350829 SCANS=29290 152.995102 151.0 279.232788 999.0 280.242493 46.0 281.249298 13.0 415.22699 185.0 433.237213 126.0 695.464294 52.0 695.489319 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350830 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 124.0525 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350830 SCANS=29291 57.0336 57.0 59.012798 221.0 59.566601 46.0 71.013 170.0 72.992104 153.0 73.028603 159.0 75.007896 140.0 83.013298 64.0 83.049202 71.0 85.028702 96.0 87.007698 132.0 89.023399 409.0 97.028702 125.0 99.044197 152.0 101.023499 90.0 107.0495 56.0 109.065102 60.0 111.044197 104.0 113.023399 46.0 113.059898 63.0 115.039902 66.0 115.638496 48.0 121.065002 57.0 123.044098 52.0 125.060204 85.0 136.076294 46.0 137.059799 53.0 143.0345 57.0 145.049805 74.0 151.039505 57.0 153.055206 97.0 155.071106 122.0 157.050003 90.0 167.071594 46.0 171.065903 90.0 181.0867 65.0 194.357193 42.0 218.118805 114.0 219.439407 99.0 219.465698 296.0 243.086304 140.0 243.111893 52.0 257.105194 54.0 261.092712 46.0 261.124115 262.0 269.106293 47.0 287.113495 221.0 287.14679 55.0 305.122009 999.0 305.161499 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350831 PEPMASS=381.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 220.0738 Da; putative annotation: IPTG CollisionEnergy:102040; putative formula: C9H16O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350831 SCANS=29292 53.7995 34.0 59.010601 34.0 59.013199 157.0 61.439701 32.0 63.6264 31.0 69.391502 32.0 71.013397 303.0 73.028999 159.0 76.100304 33.0 77.459198 35.0 85.029099 163.0 87.543999 43.0 87.885399 38.0 89.024101 76.0 92.918701 43.0 93.034302 57.0 99.008797 79.0 101.024399 443.0 113.024498 188.0 117.034401 56.0 119.050003 73.0 145.029602 999.0 159.029495 49.0 161.0457 174.0 173.045593 105.0 193.919006 43.0 249.134506 429.0 295.251587 43.0 312.300903 45.0 339.574097 44.0 362.887085 39.0 381.177094 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350832 PEPMASS=200.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 30.0035 Da; putative annotation: N/A; putative formula: CH3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_67_Top10_posneg:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350832 SCANS=29293 69.008698 34.0 69.008904 53.0 69.009201 56.0 69.009499 37.0 82.016602 46.0 82.016899 80.0 82.017303 101.0 82.017601 77.0 82.017998 43.0 96.0196 45.0 96.019997 75.0 96.0205 87.0 96.020897 63.0 96.0214 34.0 96.032204 32.0 96.0326 55.0 96.033096 66.0 96.033501 47.0 109.041 26.0 112.013397 59.0 112.013901 203.0 112.014503 432.0 112.015099 677.0 112.015602 693.0 112.016197 451.0 112.0168 219.0 112.017303 59.0 112.028 26.0 126.028297 40.0 126.0289 128.0 126.029602 402.0 126.030296 723.0 126.030899 999.0 126.031601 841.0 126.032303 505.0 126.032997 194.0 126.0336 49.0 142.025696 25.0 156.039505 38.0 156.040497 78.0 156.041397 116.0 156.042297 107.0 156.043198 66.0 156.044205 28.0 170.018204 47.0 170.019302 112.0 170.020294 182.0 170.021393 199.0 170.0224 134.0 170.023499 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350833 PEPMASS=801.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 640.3831 Da; putative annotation: N/A; putative formula: C35H52N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350833 SCANS=29294 59.012501 40.0 59.9706 18.0 62.041698 17.0 70.783203 19.0 71.012497 156.0 73.028 42.0 83.588203 16.0 84.461098 21.0 85.028 51.0 89.023102 29.0 96.998497 37.0 99.0075 45.0 101.023102 195.0 113.023201 59.0 143.033798 19.0 149.526901 16.0 158.221207 16.0 159.029205 23.0 161.0448 101.0 211.472107 23.0 251.673401 18.0 273.965912 18.0 447.312012 152.0 603.521301 20.0 609.363586 198.0 755.422729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350834 PEPMASS=408.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 215.1161 Da; putative annotation: N/A; putative formula: C10H17NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350834 SCANS=29295 51.265701 53.0 57.0336 57.0 58.0289 73.0 59.012901 287.0 71.012901 343.0 72.992104 351.0 73.028503 49.0 74.986198 54.0 75.008003 243.0 82.150902 49.0 83.012604 109.0 85.028397 346.0 86.023804 53.0 87.007599 256.0 89.023399 94.0 94.028503 53.0 95.012604 64.0 96.044899 59.0 97.028603 55.0 99.007698 145.0 99.043999 87.0 100.039497 442.0 109.028503 71.0 110.023903 54.0 112.0392 186.0 113.023499 355.0 115.002602 64.0 121.1511 50.0 124.039101 95.0 126.054901 113.0 127.869301 55.0 128.034195 301.0 129.018402 56.0 133.013 53.0 136.039001 84.0 141.042297 57.0 152.034302 68.0 154.049896 283.0 156.065308 75.0 157.862198 62.0 158.045303 104.0 172.059799 98.0 191.092102 79.0 216.051498 68.0 219.303802 392.0 232.117599 91.0 276.072388 999.0 393.499786 53.0 408.090515 67.0 408.153503 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350835 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 28.0306 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:QCDDA_SCAN1_02_HILICneg:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350835 SCANS=29296 60.354301 83.0 65.549698 71.0 67.556297 68.0 69.4207 70.0 77.838699 84.0 79.251999 84.0 80.457703 73.0 94.780998 85.0 99.9245 105.0 106.064903 351.0 117.1558 86.0 134.059998 999.0 135.209793 83.0 136.499298 80.0 150.018997 122.0 154.946304 382.0 177.902298 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350836 PEPMASS=347.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 168.188 Da; putative annotation: N/A; putative formula: C12H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_G8_78:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350836 SCANS=29297 55.018101 135.0 56.417099 89.0 59.0131 999.0 67.105698 93.0 71.013 518.0 73.028801 271.0 76.100098 101.0 83.013298 144.0 85.028999 373.0 88.864799 97.0 89.024002 143.0 96.975899 102.0 99.0084 153.0 101.024101 847.0 109.1549 127.0 109.977203 93.0 113.024696 193.0 118.495903 116.0 118.992699 214.0 120.738998 101.0 122.969299 231.0 161.046402 176.0 162.982498 182.0 165.712296 107.0 168.300995 100.0 231.821594 93.0 240.1035 104.0 284.314789 109.0 347.244507 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350837 PEPMASS=529.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 354.2925 Da; putative annotation: N/A; putative formula: C25H38O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350837 SCANS=29298 57.033501 105.0 59.012798 333.0 68.994598 53.0 69.0336 131.0 71.012901 226.0 72.992104 155.0 73.028297 58.0 75.007797 325.0 83.049301 53.0 85.028503 336.0 87.007698 118.0 87.043999 84.0 89.0233 105.0 95.012901 90.0 96.959198 66.0 97.064796 53.0 99.007698 156.0 101.022903 54.0 112.983803 51.0 113.023399 478.0 117.018303 61.0 129.017807 47.0 175.022995 58.0 205.068893 47.0 224.378494 64.0 249.060593 90.0 267.072601 120.0 278.982208 51.0 281.248688 999.0 282.252502 147.0 302.985809 68.0 322.993195 62.0 340.985596 72.0 346.992096 65.0 364.982605 100.0 378.98111 47.0 390.988495 49.0 402.976196 54.0 409.310913 506.0 410.312988 143.0 411.325714 68.0 412.987213 53.0 443.356598 84.0 453.300812 761.0 454.303314 287.0 455.357086 59.0 457.368011 109.0 459.384186 95.0 490.976288 73.0 508.976501 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350838 PEPMASS=478.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Ketogluconic acid (delta mass: 285.2018 Da; putative annotation: N/A; putative formula: C10H23N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350838 SCANS=29299 53.928101 81.0 57.0331 84.0 59.012402 460.0 63.329498 85.0 71.012398 557.0 72.991501 321.0 75.007301 508.0 85.027802 703.0 86.031197 121.0 87.007202 208.0 89.023003 147.0 91.821602 85.0 95.593002 86.0 99.007401 130.0 101.023003 102.0 113.023003 675.0 114.026497 184.0 116.010201 125.0 120.121902 88.0 152.205307 90.0 234.012405 96.0 302.205902 160.0 360.21109 109.0 478.235809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350839 PEPMASS=1410.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 1231.0147 Da; putative annotation: N/A; putative formula: C82H134O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350839 SCANS=29300 59.013901 116.0 59.379902 78.0 71.014099 384.0 85.029404 97.0 89.024101 460.0 93.261703 93.0 99.714203 113.0 101.024399 282.0 113.024696 190.0 117.728401 92.0 119.035103 341.0 168.779099 99.0 179.056396 107.0 194.179001 102.0 211.207703 165.0 253.218002 190.0 257.212311 157.0 312.2547 821.0 390.194702 91.0 462.311401 83.0 524.476074 107.0 542.482971 94.0 704.535278 999.0 853.416199 89.0 1211.568726 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350840 PEPMASS=331.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 102.0312 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350840 SCANS=29301 53.402302 23.0 59.012402 198.0 63.641399 21.0 65.284897 23.0 71.012398 92.0 73.028 25.0 74.023697 27.0 78.957497 999.0 87.007202 547.0 89.022797 34.0 96.967903 279.0 99.007301 21.0 101.022797 55.0 102.000504 43.0 104.033501 26.0 108.019897 302.0 109.028198 119.0 113.022598 58.0 124.005898 36.0 130.9422 27.0 135.029404 793.0 145.096497 23.0 150.053802 37.0 151.024902 44.0 151.038101 52.0 151.058395 33.0 161.043793 221.0 165.954895 25.0 176.994095 213.0 189.955093 32.0 190.966599 25.0 195.004593 653.0 207.966202 89.0 211.107498 31.0 216.918304 22.0 226.001907 82.0 227.9991 36.0 234.931107 47.0 243.079407 55.0 248.993195 59.0 249.975693 32.0 271.080688 136.0 271.98999 53.0 287.132294 32.0 313.109314 64.0 330.759705 73.0 330.91861 31.0 331.042603 532.0 331.088898 26.0 331.155304 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350841 PEPMASS=269.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 120.067 Da; putative annotation: N/A; putative formula: C7H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350841 SCANS=29302 59.014 999.0 70.999001 45.0 72.992897 73.0 80.965103 72.0 87.046898 140.0 111.019501 119.0 112.037598 34.0 116.068901 46.0 123.007401 54.0 123.044502 12.0 125.023804 36.0 126.982697 73.0 135.047897 19.0 137.067993 50.0 141.102798 38.0 149.066101 79.0 151.038193 79.0 151.076797 211.0 153.055496 40.0 154.051102 80.0 154.980698 301.0 165.054794 28.0 169.067093 42.0 169.124496 70.0 169.138702 42.0 179.038406 57.0 179.122894 29.0 181.083893 14.0 181.136307 43.0 207.108795 185.0 209.052795 16.0 209.087296 16.0 225.114197 97.0 269.043396 35.0 269.065887 211.0 269.118195 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350842 PEPMASS=196.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 11.9884 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m18:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350842 SCANS=29303 59.008701 42.0 66.029297 160.0 71.0084 30.0 78.954803 189.0 79.953102 264.0 80.961304 207.0 82.0261 37.0 85.026299 37.0 88.037697 25.0 94.028198 993.0 94.034103 38.0 96.959801 89.0 96.968597 178.0 97.959396 25.0 106.9795 26.0 107.0495 41.0 108.020897 25.0 108.044601 999.0 109.028603 254.0 109.047699 43.0 110.023598 30.0 112.955498 76.0 113.9543 41.0 114.950798 35.0 116.050003 25.0 122.060402 94.0 124.006699 170.0 124.039597 100.0 125.024002 64.0 128.0345 119.0 129.054993 225.0 130.991898 246.0 138.031296 106.0 140.950699 38.0 141.949905 43.0 151.039093 79.0 151.060593 81.0 152.001801 32.0 152.034393 413.0 152.070801 33.0 152.893906 106.0 152.904404 132.0 153.018295 29.0 166.016495 69.0 168.961594 111.0 195.029099 78.0 195.0504 33.0 195.066406 34.0 196.061096 43.0 196.097595 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350843 PEPMASS=1010.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 348.0601 Da; putative annotation: N/A; putative formula: C16H16N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2GC03crt-10242018-1:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350843 SCANS=29304 131.1642 18.0 134.049606 18.0 140.9384 18.0 153.310196 18.0 158.9207 35.0 176.495895 18.0 192.996902 18.0 203.617401 18.0 210.999298 18.0 249.022003 18.0 252.320801 18.0 272.964111 54.0 298.097412 18.0 303.776398 18.0 309.923706 18.0 311.304504 18.0 317.776306 18.0 327.030396 18.0 328.047211 126.0 336.10141 18.0 344.824585 18.0 346.070801 18.0 347.043213 72.0 355.932892 18.0 356.545685 18.0 361.123688 18.0 368.050995 18.0 385.191406 18.0 408.019806 54.0 409.026886 18.0 410.524414 18.0 414.087311 18.0 426.012787 54.0 430.177887 18.0 437.499207 18.0 540.048828 999.0 541.026917 35.0 553.888428 18.0 621.866516 18.0 669.596985 18.0 676.081787 18.0 755.434082 18.0 756.070618 18.0 870.076721 18.0 885.148376 18.0 888.111877 179.0 893.390991 18.0 909.922424 18.0 925.518616 18.0 1010.170471 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350844 PEPMASS=876.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 697.6227 Da; putative annotation: N/A; putative formula: C43H87NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350844 SCANS=29305 57.3559 153.0 59.013901 697.0 62.991699 129.0 63.470901 128.0 63.695499 140.0 64.557404 139.0 68.995903 176.0 71.013901 545.0 89.0243 848.0 91.5942 134.0 100.933502 310.0 101.024696 546.0 112.985802 477.0 113.0243 299.0 119.035698 340.0 134.894806 180.0 253.216003 141.0 282.700104 148.0 287.130005 196.0 337.344513 236.0 438.396393 999.0 449.375702 174.0 582.803589 161.0 597.986877 147.0 650.578613 210.0 668.588684 168.0 696.612305 186.0 830.633179 151.0 876.682678 415.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350845 PEPMASS=559.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 378.183 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350845 SCANS=29306 50.195999 37.0 56.302601 37.0 58.079102 35.0 59.012299 999.0 59.015099 90.0 59.682899 42.0 69.033096 95.0 71.012398 250.0 73.028 204.0 84.124298 40.0 85.028099 186.0 89.023102 227.0 92.823303 40.0 95.012299 456.0 95.017197 40.0 95.048897 146.0 101.023102 339.0 103.038597 184.0 113.023201 81.0 119.034203 82.0 124.664803 42.0 136.417694 43.0 146.138702 52.0 147.080307 110.0 152.358597 46.0 159.080902 74.0 166.554001 44.0 177.091095 157.0 191.070908 574.0 221.081802 119.0 226.189194 50.0 255.139297 63.0 351.195404 87.0 367.180908 163.0 395.187805 73.0 463.197296 99.0 515.264587 105.0 541.24292 77.0 559.254883 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350846 PEPMASS=150.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 39.9931 Da; putative annotation: N/A; putative formula: C2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350846 SCANS=29307 15.7826 126.0 18.6185 57.0 22.7019 57.0 36.032101 52.0 36.225899 52.0 37.083302 52.0 38.564602 52.0 38.993698 52.0 39.907001 52.0 40.0228 304.0 40.395699 52.0 41.668201 52.0 41.800999 52.0 41.998199 999.0 42.138401 86.0 42.234299 52.0 42.384399 161.0 42.656502 52.0 42.851799 52.0 42.945 52.0 43.1493 52.0 43.253201 52.0 43.537399 52.0 43.640701 52.0 44.5443 52.0 44.764 52.0 46.2491 52.0 48.0243 52.0 48.540401 52.0 49.6422 52.0 49.7314 52.0 53.168201 52.0 53.260399 57.0 53.384998 52.0 61.987099 333.0 62.274899 57.0 63.1661 57.0 65.998299 649.0 81.046898 201.0 89.016899 310.0 99.925102 293.0 105.001198 189.0 107.997002 299.0 108.0438 75.0 108.3685 69.0 123.9384 253.0 124.518898 63.0 127.562798 57.0 136.016296 316.0 150.446198 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350847 PEPMASS=787.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 638.2792 Da; putative annotation: N/A; putative formula: C31H47N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T5_Final:scan:10299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350847 SCANS=29308 51.296299 58.0 53.722198 60.0 56.494598 72.0 59.012901 382.0 61.188801 66.0 63.439899 72.0 71.0131 257.0 76.084099 76.0 79.187103 83.0 85.029099 99.0 85.177299 68.0 85.230598 64.0 87.008202 93.0 89.024002 325.0 91.358398 75.0 91.912903 78.0 101.024101 462.0 103.253403 80.0 108.462097 91.0 112.985703 118.0 113.0242 217.0 119.034897 115.0 125.0242 113.0 131.034698 136.0 146.960403 87.0 164.802399 92.0 165.128006 163.0 165.670593 84.0 169.013596 111.0 180.4198 84.0 183.138702 999.0 184.142197 118.0 218.016403 92.0 227.128799 236.0 304.274109 104.0 357.17041 90.0 397.092896 91.0 404.384705 97.0 475.514496 94.0 552.950317 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350848 PEPMASS=603.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 244.1308 Da; putative annotation: N/A; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350848 SCANS=29309 59.012402 25.0 71.012398 22.0 72.991699 91.0 89.022797 19.0 96.958603 38.0 101.022797 17.0 109.028198 50.0 113.023499 16.0 116.927101 30.0 123.0438 36.0 133.028397 88.0 134.036194 30.0 135.033096 19.0 135.0439 999.0 136.046707 49.0 137.023102 26.0 147.043396 14.0 149.023499 24.0 149.059692 15.0 151.039001 26.0 159.043701 12.0 161.009399 15.0 161.0233 519.0 161.037399 14.0 162.027405 15.0 170.150696 13.0 175.038803 31.0 177.019104 14.0 177.054901 13.0 178.026596 20.0 179.017502 12.0 179.033997 747.0 180.037704 17.0 191.033493 18.0 193.050003 22.0 197.044205 67.0 203.106201 61.0 219.028702 57.0 221.044998 16.0 235.0616 14.0 247.097198 15.0 255.066406 20.0 267.066498 19.0 269.082794 15.0 285.041199 16.0 311.055206 21.0 313.071594 18.0 341.066315 76.0 423.163391 20.0 503.011292 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350849 PEPMASS=449.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 256.1104 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350849 SCANS=29310 57.033798 100.0 58.824699 81.0 59.012901 278.0 69.033699 96.0 71.012802 252.0 72.992104 311.0 73.028503 333.0 75.007698 179.0 78.9179 94.0 81.0336 113.0 83.049103 105.0 85.028999 156.0 87.007599 199.0 87.043999 121.0 93.033501 133.0 95.049103 102.0 97.028297 147.0 99.043999 107.0 101.023499 140.0 107.049599 78.0 109.028503 99.0 110.023499 81.0 111.0439 184.0 113.0233 183.0 115.038696 125.0 121.064697 100.0 121.782204 77.0 123.044098 110.0 123.080399 91.0 125.023003 128.0 137.059799 130.0 161.097 79.0 165.0914 88.0 173.059799 134.0 199.111603 80.0 213.127304 86.0 225.738297 112.0 253.123901 94.0 255.104904 96.0 257.119598 97.0 267.138489 95.0 285.114288 133.0 285.147797 125.0 303.590515 83.0 311.128113 91.0 373.132599 189.0 405.154785 122.0 417.122986 142.0 431.137787 87.0 449.139191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350850 PEPMASS=224.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 75.0312 Da; putative annotation: N/A; putative formula: C2H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El2243_5:scan:5249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350850 SCANS=29311 51.657101 150.0 54.4034 111.0 59.012901 326.0 71.012802 232.0 74.028801 126.0 74.271896 104.0 89.023201 709.0 101.023102 166.0 102.258499 118.0 106.105003 126.0 110.034897 999.0 112.039902 126.0 113.023697 143.0 119.034103 197.0 139.086899 420.0 162.030594 121.0 182.483093 114.0 186.046402 127.0 193.042206 154.0 204.988693 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350851 PEPMASS=977.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 636.3806 Da; putative annotation: N/A; putative formula: C26H52N8O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E4_BE4_01_3270:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350851 SCANS=29312 71.013702 118.0 89.0224 184.0 99.749901 126.0 99.794197 49.0 101.0243 274.0 104.258102 137.0 112.985901 90.0 113.028297 176.0 159.031006 130.0 161.045807 159.0 179.056595 463.0 180.4879 67.0 221.065994 316.0 332.147491 116.0 341.103699 111.0 355.154388 56.0 359.961212 63.0 375.058685 94.0 708.139282 55.0 751.422485 134.0 752.413391 38.0 752.460571 81.0 769.404602 51.0 930.226074 34.0 931.493286 999.0 931.572876 53.0 932.471924 527.0 933.518494 79.0 935.475403 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350852 PEPMASS=609.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 432.197 Da; putative annotation: N/A; putative formula: C24H32O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350852 SCANS=29313 51.6712 10.0 53.1744 10.0 59.012798 14.0 71.012802 37.0 75.007698 76.0 84.737602 12.0 85.028397 23.0 87.007896 13.0 98.391502 11.0 98.701202 10.0 99.007698 84.0 115.075302 164.0 116.927803 11.0 129.018295 106.0 131.033798 15.0 141.018204 29.0 159.029297 44.0 169.818298 11.0 177.039703 161.0 195.0504 18.0 204.944 11.0 248.340195 11.0 257.102203 20.0 293.124115 999.0 297.002014 11.0 341.219086 11.0 468.255798 14.0 609.237183 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350853 PEPMASS=841.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TREHALOSE (delta mass: 500.1746 Da; putative annotation: N/A; putative formula: C22H33N2O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350853 SCANS=29314 59.013302 18.0 71.013496 91.0 73.029198 11.0 85.029404 58.0 87.008598 10.0 89.0243 58.0 95.013802 27.0 101.024498 59.0 113.024597 200.0 119.034599 25.0 125.024399 14.0 143.035004 13.0 161.045807 34.0 179.055893 10.0 193.071594 45.0 355.125214 26.0 517.177185 53.0 841.283813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350854 PEPMASS=374.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 195.1984 Da; putative annotation: N/A; putative formula: C13H25N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:2281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350854 SCANS=29315 57.033298 52.0 59.013 999.0 60.016602 46.0 70.275002 40.0 71.0131 328.0 72.423401 48.0 73.028702 240.0 83.013199 107.0 85.0289 245.0 86.000397 54.0 89.023903 102.0 99.008301 72.0 101.024002 804.0 109.013199 47.0 111.275902 50.0 113.0243 148.0 119.034302 52.0 136.348007 48.0 161.045197 79.0 175.200302 49.0 203.638 52.0 210.690002 48.0 229.226395 57.0 286.25769 117.0 314.252014 96.0 347.244202 783.0 374.300293 391.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350855 PEPMASS=737.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 558.303 Da; putative annotation: N/A; putative formula: C33H42N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Final:scan:12085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350855 SCANS=29316 51.8727 44.0 59.013302 260.0 60.862099 50.0 61.9958 57.0 66.2043 49.0 71.013397 141.0 80.189697 54.0 87.008598 82.0 89.0243 242.0 91.913902 160.0 92.363701 55.0 96.759399 56.0 100.027199 54.0 101.0242 269.0 101.266098 58.0 110.0532 51.0 111.395699 50.0 113.024696 101.0 125.024902 93.0 126.424004 57.0 127.089104 57.0 135.999603 54.0 137.024704 67.0 160.137802 50.0 161.046097 65.0 169.014801 56.0 170.308197 69.0 171.102905 70.0 183.139297 94.0 191.797699 70.0 209.008301 62.0 233.156296 70.0 235.082001 123.0 235.170502 90.0 253.093399 80.0 254.650299 63.0 275.202209 206.0 276.205292 58.0 293.212189 999.0 294.2164 232.0 397.133698 122.0 415.146606 88.0 418.95459 69.0 523.484009 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350856 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 30.0109 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350856 SCANS=29317 93.033501 29.0 95.060204 16.0 119.049004 13.0 185.071503 220.0 186.079498 11.0 187.087097 999.0 215.118896 22.0 229.098007 54.0 259.108704 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350857 PEPMASS=388.712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 116.6427 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-01391_NEG:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350857 SCANS=29318 53.352001 90.0 61.7878 85.0 74.603203 75.0 79.331802 79.0 92.928101 547.0 94.925102 999.0 96.544998 93.0 96.922096 239.0 104.045197 96.0 108.446098 96.0 115.631302 94.0 152.883606 389.0 154.880707 203.0 155.922394 86.0 160.048401 81.0 212.839798 162.0 280.989288 96.0 302.269592 97.0 320.144287 97.0 350.393402 102.0 350.611694 95.0 372.082306 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350858 PEPMASS=563.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Quinolinone, 3-bromo-8-methoxy-2-methyl- (delta mass: 297.3408 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301317_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_3_Neg:scan:3951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350858 SCANS=29319 50.795898 58.0 69.736099 64.0 78.9179 904.0 79.956703 72.0 80.915901 999.0 93.754097 71.0 96.959198 222.0 98.977898 70.0 111.007698 65.0 148.574402 72.0 157.294907 72.0 170.679001 69.0 181.847107 74.0 187.820099 64.0 206.405304 73.0 220.912399 122.0 220.937302 158.0 234.128693 72.0 296.337585 90.0 314.987 91.0 316.616913 72.0 333.714508 74.0 334.996094 91.0 353.10849 70.0 358.992706 96.0 482.977692 121.0 502.975403 131.0 517.31897 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350859 PEPMASS=365.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 170.0849 Da; putative annotation: N/A; putative formula: C11H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350859 SCANS=29320 57.034401 122.0 58.0294 397.0 59.013401 567.0 69.034203 160.0 69.484703 109.0 71.013802 245.0 72.992897 270.0 74.024399 482.0 79.957298 203.0 80.965103 265.0 85.028999 162.0 86.024597 219.0 87.008904 269.0 89.576401 125.0 91.690903 111.0 94.867599 112.0 97.029297 179.0 99.008797 167.0 101.023903 149.0 102.019501 255.0 106.070297 132.0 109.065498 148.0 110.024498 251.0 110.417099 111.0 111.045197 188.0 112.040199 131.0 124.039803 161.0 130.065796 879.0 138.055893 235.0 149.059998 138.0 150.055405 154.0 156.081696 153.0 157.077301 245.0 158.061005 717.0 169.078201 148.0 173.109299 279.0 183.092606 626.0 189.092102 177.0 189.283401 116.0 190.123093 185.0 195.092697 127.0 199.088104 249.0 201.102798 359.0 215.085205 195.0 215.1073 132.0 217.098206 499.0 227.082993 146.0 229.861496 119.0 245.093094 999.0 259.107208 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350860 PEPMASS=227.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 59.9842 Da; putative annotation: N/A; putative formula: CO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350860 SCANS=29321 52.9594 49.0 55.017601 80.0 57.033199 61.0 58.748798 48.0 59.0126 79.0 60.014198 48.0 62.037998 50.0 63.173698 46.0 67.017403 80.0 69.033203 545.0 70.101898 99.0 70.105499 141.0 71.012604 183.0 73.472397 49.0 79.0541 191.0 81.259598 42.0 83.012703 83.0 85.028198 200.0 95.048897 440.0 96.7799 67.0 97.028297 501.0 97.064697 820.0 99.0075 308.0 99.0438 57.0 100.629601 48.0 101.0233 57.0 108.0205 89.0 111.007698 116.0 111.043602 124.0 111.080101 77.0 113.023201 455.0 113.059303 93.0 123.034897 59.0 123.043701 999.0 128.034698 62.0 130.368698 47.0 137.059799 234.0 141.018005 696.0 141.054596 191.0 155.034103 69.0 167.033493 76.0 176.244598 50.0 185.007996 57.0 185.043793 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350861 PEPMASS=433.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 284.0904 Da; putative annotation: N/A; putative formula: C14H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096921_n:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350861 SCANS=29322 59.012299 440.0 66.097298 157.0 70.722397 154.0 71.012299 537.0 85.028099 202.0 89.023003 999.0 96.958603 708.0 99.007599 228.0 101.023003 231.0 125.023102 520.0 138.951996 155.0 149.044693 176.0 233.066299 345.0 339.283386 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350862 PEPMASS=754.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 579.4858 Da; putative annotation: N/A; putative formula: C35H65NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350862 SCANS=29323 57.033501 119.0 59.012798 341.0 68.335403 78.0 71.012802 726.0 71.313004 84.0 72.991997 240.0 74.404099 81.0 74.432899 82.0 74.469299 110.0 74.4842 109.0 74.494301 78.0 75.007698 180.0 77.965797 78.0 79.763 78.0 80.964203 127.0 81.417198 86.0 81.835602 88.0 82.515198 102.0 85.028603 455.0 87.007797 273.0 89.023399 142.0 91.935799 95.0 103.0709 87.0 113.023598 999.0 116.358704 108.0 127.373199 72.0 127.4785 76.0 133.013397 113.0 135.265594 81.0 141.826508 72.0 154.995407 351.0 168.3078 83.0 169.392395 74.0 172.008499 84.0 175.024704 91.0 190.585205 73.0 216.255402 96.0 225.007599 134.0 228.822693 75.0 230.615402 78.0 314.339111 86.0 329.697906 80.0 356.018311 81.0 365.172791 78.0 367.127289 82.0 486.924591 91.0 675.239197 94.0 686.520325 274.0 687.526428 103.0 724.243774 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350863 PEPMASS=646.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.4305 Da; putative annotation: N/A; putative formula: C29H53N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350863 SCANS=29324 56.873501 59.0 57.0336 115.0 58.6488 55.0 59.012798 363.0 62.4459 57.0 68.638199 63.0 71.012802 671.0 72.992104 127.0 75.007599 213.0 76.387802 58.0 77.425797 57.0 77.7976 62.0 79.695801 55.0 85.028503 559.0 87.007698 213.0 89.023399 119.0 89.7425 52.0 93.595001 50.0 94.885399 60.0 99.007797 57.0 100.366402 60.0 102.168297 56.0 113.019699 79.0 113.023499 999.0 144.937302 67.0 169.122696 65.0 175.0242 95.0 195.067795 63.0 212.164597 61.0 253.810898 60.0 272.254089 59.0 303.509888 121.0 308.628601 59.0 340.105011 60.0 356.454193 61.0 383.758606 57.0 401.945892 67.0 404.190094 60.0 405.821808 53.0 456.371307 65.0 546.433411 57.0 646.453613 303.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350864 PEPMASS=516.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 323.1893 Da; putative annotation: N/A; putative formula: C14H25N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_54NEG:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350864 SCANS=29325 53.030701 54.0 58.8606 54.0 63.118698 49.0 63.544998 59.0 63.937 51.0 65.074898 58.0 71.013603 72.0 72.993103 127.0 74.2798 65.0 75.334198 54.0 85.029404 109.0 101.0243 75.0 103.003799 70.0 113.024597 309.0 127.655403 56.0 131.035599 62.0 156.058304 116.0 158.979996 56.0 173.473999 100.0 189.065796 59.0 193.035995 110.0 196.891693 58.0 225.878098 61.0 234.741898 54.0 292.171204 163.0 312.408508 54.0 322.181885 96.0 336.628204 67.0 404.503296 68.0 446.309204 69.0 516.226318 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350865 PEPMASS=397.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 69.0107 Da; putative annotation: N/A; putative formula: C3H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_17NEG:scan:5141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350865 SCANS=29326 50.029499 62.0 71.014099 94.0 78.175201 55.0 78.281197 71.0 85.030197 458.0 85.221901 70.0 86.007401 61.0 91.333397 72.0 95.014503 161.0 96.519203 78.0 96.960602 128.0 101.096397 63.0 102.934502 89.0 108.701401 66.0 113.025299 999.0 115.004799 71.0 128.331696 78.0 144.800293 70.0 173.473801 245.0 175.026505 195.0 221.084396 578.0 257.138214 77.0 278.234314 83.0 397.176788 142.0 397.208801 285.0 397.236115 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350866 PEPMASS=258.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 68.108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:KC-4:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350866 SCANS=29327 78.959 20.0 89.024399 64.0 92.928299 33.0 94.925201 46.0 102.056297 16.0 102.957001 14.0 104.0354 83.0 104.953903 79.0 105.038696 10.0 113.0355 18.0 117.019402 25.0 128.0354 59.0 130.050903 10.0 130.087402 27.0 131.046204 207.0 131.983597 12.0 132.030396 21.0 145.061996 13.0 146.046097 999.0 146.065506 13.0 146.983398 16.0 168.028 262.0 168.066406 35.0 171.006302 176.0 174.0121 10.0 183.978607 17.0 184.002106 90.0 190.006699 39.0 190.043396 140.0 197.993393 20.0 211.9711 33.0 212.074799 23.0 213.072998 16.0 220.106705 11.0 226.025497 17.0 258.038605 22.0 258.059601 13.0 258.070709 16.0 258.24231 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350867 PEPMASS=1165.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 986.544 Da; putative annotation: N/A; putative formula: C47H74N10O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350867 SCANS=29328 55.7967 48.0 57.916599 44.0 59.012501 342.0 67.017403 202.0 67.654701 45.0 71.012398 935.0 73.028 304.0 75.469498 47.0 81.033203 184.0 83.012604 153.0 83.048798 651.0 85.028 451.0 89.023102 155.0 91.866402 82.0 95.012604 102.0 99.007202 116.0 101.023003 627.0 109.027901 114.0 111.0438 999.0 113.023201 393.0 119.033501 75.0 127.039001 163.0 159.028702 83.0 161.044098 105.0 389.596802 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350868 PEPMASS=614.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Uridine 5'-monophosphate (delta mass: 291.0982 Da; putative annotation: N/A; putative formula: C13H9N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350868 SCANS=29329 76.4897 30.0 78.954697 52.0 78.959 999.0 93.022202 33.0 96.969597 275.0 100.352798 41.0 107.447197 30.0 111.020302 37.0 227.949203 31.0 323.029785 67.0 325.12381 36.0 346.031799 33.0 402.528198 38.0 407.585693 36.0 467.6138 34.0 530.525818 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350869 PEPMASS=279.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 54.0221 Da; putative annotation: N/A; putative formula: C2H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D004d0:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350869 SCANS=29330 51.187302 22.0 65.0131 151.0 66.008301 174.0 68.746101 25.0 82.039597 71.0 84.118599 25.0 89.013199 40.0 90.008499 64.0 92.023903 37.0 106.039803 999.0 107.035202 91.0 121.051498 39.0 130.039398 63.0 131.035004 66.0 133.050903 58.0 134.440201 27.0 146.045593 41.0 148.061707 283.0 171.067001 101.0 172.062195 245.0 184.061996 40.0 186.077896 45.0 192.987595 40.0 195.067307 46.0 196.063995 44.0 210.078903 100.0 213.088898 733.0 214.084106 450.0 220.588806 30.0 225.089706 50.0 237.089996 171.0 238.086105 38.0 249.302597 34.0 252.100403 120.0 279.111389 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350870 PEPMASS=264.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 86.0014 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_D_NEG:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350870 SCANS=29331 58.030102 999.0 59.014099 249.0 108.046204 14.0 122.038101 11.0 132.046295 14.0 134.025208 13.0 146.0616 27.0 148.077606 17.0 160.076904 11.0 161.061707 15.0 173.048798 12.0 178.088196 75.0 188.073105 48.0 204.067703 118.0 217.850403 35.0 219.846405 42.0 220.098907 40.0 222.078293 110.0 225.837799 16.0 227.877701 44.0 245.842499 83.0 245.886902 93.0 263.853394 90.0 263.885712 13.0 264.054504 13.0 264.089203 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350871 PEPMASS=338.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 92.0268 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350871 SCANS=29332 50.697399 58.0 57.718201 63.0 62.171799 62.0 65.212997 52.0 65.719597 57.0 67.605598 54.0 74.644798 56.0 78.958504 885.0 79.289703 58.0 92.080101 75.0 92.0849 166.0 105.275902 57.0 126.5746 61.0 140.011902 101.0 145.747406 74.0 166.079498 67.0 177.149002 63.0 181.739395 69.0 281.249115 999.0 282.250702 408.0 396.3797 73.0 478.29599 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350872 PEPMASS=471.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 276.4337 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S074:scan:9929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350872 SCANS=29333 113.0224 35.0 137.021698 67.0 138.035706 71.0 154.050507 95.0 162.033295 31.0 165.040695 181.0 169.074097 74.0 175.021896 43.0 175.086899 11.0 177.056198 76.0 178.050598 188.0 179.035599 43.0 179.054901 33.0 180.027206 179.0 181.035904 33.0 189.055496 50.0 190.092606 11.0 195.053207 999.0 196.054001 127.0 197.066193 181.0 197.075897 74.0 198.068695 40.0 215.085999 12.0 233.153198 62.0 254.057907 52.0 287.142395 110.0 288.15921 69.0 290.100586 28.0 291.077209 14.0 294.142792 28.0 298.065613 133.0 298.088501 98.0 299.056396 14.0 465.111389 35.0 465.138489 357.0 465.159912 122.0 465.23941 18.0 466.117401 53.0 466.139587 113.0 467.119385 53.0 467.138 193.0 468.086914 53.0 468.145386 148.0 469.134399 201.0 470.132507 35.0 471.062592 53.0 471.103607 141.0 471.125488 18.0 471.171509 35.0 471.185913 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350873 PEPMASS=380.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 199.0846 Da; putative annotation: N/A; putative formula: C9H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:2751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350873 SCANS=29334 57.037601 139.0 59.018902 459.0 71.0131 349.0 89.026901 434.0 101.025299 231.0 113.025902 49.0 119.038803 50.0 146.081696 999.0 173.068207 242.0 181.073502 186.0 199.079697 195.0 308.138 404.0 380.156189 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350874 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 370.141 Da; putative annotation: Massbank:LU053555 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid; putative formula: C21H23ClN2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:9908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350874 SCANS=29335 50.9258 61.0 54.4398 66.0 56.462898 61.0 58.849499 67.0 59.013199 338.0 59.479599 58.0 60.0159 80.0 65.844498 72.0 67.9748 74.0 71.013397 233.0 72.9925 999.0 75.008202 438.0 75.8368 89.0 81.031799 70.0 83.049896 160.0 85.575104 82.0 85.692398 72.0 87.572098 74.0 89.024002 567.0 101.024399 244.0 102.226196 80.0 113.0243 143.0 119.034897 115.0 121.029602 145.0 121.500603 81.0 135.0448 75.0 139.648407 73.0 151.004501 87.0 168.303101 76.0 169.014603 151.0 179.071396 75.0 182.159302 92.0 189.092606 275.0 205.086502 81.0 209.445694 76.0 216.378403 74.0 229.546097 76.0 293.117889 567.0 295.134003 267.0 311.129486 111.0 339.021393 98.0 369.136108 109.0 373.152893 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350875 PEPMASS=299.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 148.0732 Da; putative annotation: L-Fucitol; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A9_137:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350875 SCANS=29336 55.017899 11.0 59.012901 999.0 71.013 114.0 73.028603 60.0 87.044502 20.0 89.023804 83.0 91.039497 385.0 132.996002 19.0 147.066101 34.0 165.076599 88.0 239.113495 757.0 281.068909 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350876 PEPMASS=371.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 192.0629 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-milk:scan:3689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350876 SCANS=29337 36.966202 83.0 40.9995 83.0 55.026402 83.0 58.011902 83.0 59.0117 485.0 61.987 999.0 63.747501 83.0 65.568001 83.0 71.014999 291.0 72.992203 83.0 80.960999 83.0 83.017403 83.0 85.028297 485.0 85.475998 83.0 89.024101 485.0 89.748199 83.0 95.008904 83.0 101.024498 194.0 112.676804 83.0 113.024696 388.0 119.034103 97.0 131.035095 291.0 143.030304 97.0 145.015396 83.0 161.046097 83.0 163.028305 83.0 172.987793 83.0 179.067993 97.0 223.083496 83.0 242.966202 83.0 248.974503 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350877 PEPMASS=179.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 30.0621 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350877 SCANS=29338 55.0182 19.0 57.033798 14.0 59.013199 170.0 71.013298 355.0 73.0289 147.0 80.964798 11.0 83.013496 56.0 85.029099 128.0 87.008301 26.0 89.024101 143.0 101.024399 999.0 107.087097 12.0 113.0243 43.0 117.019302 33.0 119.034897 86.0 131.035004 85.0 134.037399 12.0 135.045197 726.0 135.117706 15.0 149.045197 14.0 164.011597 30.0 179.034897 291.0 179.1073 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350878 PEPMASS=491.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 150.0313 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350878 SCANS=29339 123.044998 13.0 125.024803 42.0 137.061096 10.0 163.039703 13.0 165.055603 22.0 167.035004 130.0 179.034897 27.0 180.042496 12.0 191.035202 76.0 205.050507 18.0 209.045502 875.0 221.045395 24.0 233.045502 159.0 239.056 31.0 251.057999 47.0 263.056396 20.0 311.075806 13.0 329.087799 11.0 357.132111 11.0 371.098114 999.0 401.107513 28.0 491.140411 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350879 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 96.094 Da; putative annotation: N/A; putative formula: C7H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350879 SCANS=29340 56.2481 46.0 57.033199 147.0 59.012501 999.0 71.012497 172.0 71.048897 137.0 74.023102 88.0 83.048599 74.0 84.8899 52.0 91.792397 51.0 113.0961 86.0 127.0756 69.0 137.096298 65.0 139.111496 266.0 165.126602 83.0 167.106293 186.0 172.069504 57.0 227.128494 359.0 245.138 398.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350880 PEPMASS=325.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 112.0598 Da; putative annotation: N/A; putative formula: CH4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_Blank_L_014_NEG_09Oct16_Lola-WCSH8005:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350880 SCANS=29341 89.137001 34.0 113.170403 19.0 125.104599 19.0 127.116302 29.0 129.155899 42.0 139.112595 29.0 143.270096 19.0 145.106506 51.0 169.111404 30.0 177.557693 41.0 179.209396 24.0 183.465607 25.0 185.186996 57.0 186.270203 26.0 187.261902 20.0 193.3004 31.0 195.171799 40.0 199.350296 19.0 205.358704 22.0 211.235306 30.0 213.114899 55.0 218.411301 38.0 219.293793 43.0 223.153107 27.0 227.224701 175.0 237.332993 29.0 239.227097 33.0 240.065308 40.0 241.150406 61.0 242.171005 26.0 243.123398 640.0 245.182297 27.0 247.077194 19.0 249.191406 18.0 253.281693 48.0 255.337494 35.0 257.018799 199.0 263.193604 70.0 264.167297 22.0 265.128113 155.0 266.295105 49.0 267.140411 117.0 279.363586 61.0 281.201691 999.0 282.159393 55.0 283.390106 124.0 289.122192 86.0 297.490814 36.0 307.137787 494.0 325.346985 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350881 PEPMASS=283.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 116.0109 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350881 SCANS=29342 53.0019 69.0 57.033298 171.0 65.001701 37.0 65.0382 74.0 67.017502 68.0 68.996902 72.0 69.033096 53.0 71.012398 44.0 72.991798 35.0 73.028198 38.0 81.033203 235.0 83.012497 999.0 85.028198 81.0 93.033302 776.0 95.012604 217.0 96.991798 119.0 97.028198 34.0 99.007401 41.0 107.048798 48.0 108.991997 32.0 109.020599 32.0 109.028099 600.0 109.064499 39.0 111.007401 229.0 111.043602 37.0 113.023003 45.0 123.007698 27.0 123.043503 40.0 125.023003 318.0 127.002098 62.0 127.038399 31.0 137.012207 35.0 137.022995 702.0 151.039001 44.0 151.075104 45.0 153.018097 148.0 154.997894 41.0 155.033905 95.0 165.018005 294.0 167.033707 137.0 171.028702 44.0 181.013199 699.0 195.029007 100.0 199.024796 39.0 211.061203 92.0 221.044693 29.0 239.020203 86.0 239.055603 94.0 283.04599 775.0 283.078094 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350882 PEPMASS=645.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 466.293 Da; putative annotation: N/A; putative formula: C26H42O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:12023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350882 SCANS=29343 51.628201 60.0 57.033798 64.0 58.731098 63.0 59.013 352.0 62.955799 72.0 67.425003 75.0 69.065498 63.0 71.013199 323.0 71.1269 60.0 73.0289 66.0 87.5093 78.0 89.023903 569.0 93.997002 67.0 95.811302 71.0 98.120697 63.0 101.0242 181.0 102.580597 81.0 108.496902 72.0 111.602798 81.0 112.985397 999.0 112.988998 70.0 113.024597 250.0 119.035103 237.0 131.035004 127.0 132.894608 86.0 138.846298 70.0 149.045502 128.0 153.141098 69.0 179.056396 80.0 181.432007 79.0 191.056198 100.0 246.899994 87.0 264.979797 84.0 271.135406 80.0 280.167114 77.0 282.816498 69.0 334.434906 81.0 362.529694 90.0 403.570709 82.0 404.838715 83.0 467.301788 120.0 534.859009 91.0 574.511902 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350883 PEPMASS=612.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 437.182 Da; putative annotation: N/A; putative formula: C22H27N7O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_147NEG:scan:4459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350883 SCANS=29344 71.014099 30.0 75.009003 23.0 85.0299 191.0 87.009201 30.0 89.024696 11.0 95.014297 95.0 99.0093 84.0 103.004303 18.0 113.025002 431.0 115.004097 15.0 117.019897 26.0 129.020203 24.0 166.063004 17.0 175.025803 81.0 184.074097 21.0 282.079315 14.0 311.118408 22.0 312.12561 17.0 339.149811 190.0 340.157593 302.0 368.189087 167.0 544.222412 999.0 603.766724 19.0 612.210022 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350884 PEPMASS=499.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 320.1831 Da; putative annotation: N/A; putative formula: C15H28O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350884 SCANS=29345 51.865601 15.0 55.0182 41.0 55.666801 17.0 57.033901 520.0 58.005299 56.0 59.0103 25.0 59.013199 443.0 69.034103 22.0 71.013397 529.0 72.992699 37.0 73.029198 181.0 75.0084 85.0 80.916298 44.0 83.013496 124.0 85.029099 243.0 87.008202 43.0 89.0242 85.0 94.017899 20.0 95.013702 48.0 97.029701 28.0 99.008698 87.0 99.045097 247.0 101.024498 515.0 103.040199 42.0 106.877296 21.0 113.024498 140.0 125.024597 123.0 135.045105 70.0 159.029099 23.0 161.0242 27.0 161.045502 60.0 163.0401 515.0 163.060501 108.0 178.063599 476.0 192.738297 21.0 193.087097 434.0 247.082199 33.0 293.160797 392.0 295.391388 23.0 439.218506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350885 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 83.1165 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF57_NEG:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350885 SCANS=29346 53.306301 138.0 78.311401 122.0 89.323997 120.0 91.516098 107.0 112.487297 109.0 116.952499 113.0 140.0177 141.0 141.996994 113.0 163.111694 522.0 164.695206 126.0 173.472595 255.0 181.122101 999.0 211.525208 148.0 225.112106 699.0 225.184204 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350886 PEPMASS=777.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 616.1569 Da; putative annotation: N/A; putative formula: C37H30O5P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350886 SCANS=29347 57.034401 24.0 59.013802 86.0 71.013901 94.0 72.993103 45.0 73.029503 49.0 73.283997 32.0 75.008904 22.0 78.959099 136.0 83.013901 50.0 85.029602 92.0 87.008904 102.0 89.024498 43.0 94.990196 20.0 95.014 37.0 96.960197 999.0 96.969597 48.0 97.029602 43.0 98.9561 44.0 99.008904 35.0 100.040497 69.0 101.024597 94.0 103.0037 29.0 111.008698 32.0 112.040398 32.0 113.024597 223.0 119.035103 18.0 125.024498 26.0 126.056396 36.0 127.040199 48.0 128.035294 32.0 129.019608 45.0 130.050903 20.0 131.035202 32.0 142.051102 39.0 143.035507 35.0 145.050797 18.0 154.051102 30.0 161.045807 60.0 170.045807 18.0 175.026093 21.0 190.4487 21.0 201.098801 22.0 201.515594 21.0 251.307495 18.0 304.121613 46.0 304.143097 32.0 342.112488 19.0 401.813202 21.0 430.839996 19.0 762.739319 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350887 PEPMASS=537.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 346.1524 Da; putative annotation: N/A; putative formula: C20H27OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350887 SCANS=29348 83.012604 26.0 84.0205 22.0 85.028297 999.0 86.031601 84.0 87.0075 24.0 89.023102 56.0 101.023201 66.0 111.007698 124.0 112.011002 20.0 113.023201 56.0 119.0336 29.0 120.011497 20.0 123.044296 44.0 125.023499 30.0 127.000198 85.0 129.018204 372.0 130.021805 39.0 134.036194 53.0 139.000305 21.0 141.015793 16.0 147.0289 197.0 148.0327 20.0 149.059998 21.0 161.0448 18.0 165.054596 46.0 167.034103 195.0 168.037399 36.0 173.007996 35.0 175.039597 37.0 179.033493 21.0 181.085907 16.0 191.019196 101.0 192.022598 19.0 193.050003 186.0 194.052704 44.0 197.0448 17.0 207.065994 20.0 209.0298 57.0 235.061203 43.0 236.064499 15.0 259.062408 17.0 267.072601 24.0 269.045593 33.0 391.199707 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350888 PEPMASS=255.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cearoin (delta mass: 12.0381 Da; putative annotation: N/A; putative formula: C2H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_2:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350888 SCANS=29349 95.045097 13.0 134.055099 48.0 146.054306 40.0 159.048996 40.0 187.0802 16.0 196.068207 30.0 197.061203 13.0 197.078796 72.0 211.079605 48.0 212.100204 430.0 213.104004 12.0 225.058197 86.0 226.066101 116.0 227.072403 14.0 227.110992 36.0 239.073502 40.0 240.081497 460.0 241.084503 16.0 255.104507 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350889 PEPMASS=366.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.9486 Da; putative annotation: N/A; putative formula: C4H4N2OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:7228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350889 SCANS=29350 57.033001 28.0 59.012299 370.0 71.012299 145.0 72.991501 28.0 73.027802 16.0 75.007202 126.0 78.957199 10.0 85.027901 261.0 85.033699 15.0 87.007004 67.0 89.022598 46.0 95.012199 104.0 99.007004 132.0 103.002098 44.0 111.006798 14.0 113.022598 520.0 115.001801 41.0 116.905296 181.0 117.017502 74.0 121.027702 999.0 122.0308 12.0 126.934097 13.0 129.017395 46.0 141.015106 131.0 154.964996 50.0 157.012299 26.0 174.990997 16.0 175.022797 75.0 202.963593 18.0 202.985397 107.0 203.031006 485.0 205.082596 26.0 217.001404 77.0 221.319 16.0 247.093704 15.0 366.973511 384.0 367.136993 27.0 367.211914 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350890 PEPMASS=273.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 44.9889 Da; putative annotation: N/A; putative formula: H-1NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Std_Mix_170323103408:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350890 SCANS=29351 50.891499 99.0 51.182301 91.0 61.987701 122.0 66.406403 104.0 130.023407 130.0 133.674698 123.0 140.544495 116.0 142.992996 123.0 169.008698 999.0 189.016693 519.0 192.821106 139.0 220.543793 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350891 PEPMASS=249.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 17.9742 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:5779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350891 SCANS=29352 89.044197 84.0 93.0345 129.0 94.0373 43.0 95.012901 44.0 95.029404 44.0 95.049698 58.0 103.056503 45.0 105.032303 91.0 105.071404 46.0 105.077904 46.0 106.045601 77.0 107.050797 323.0 109.029503 233.0 115.056702 144.0 117.033501 161.0 119.048897 195.0 121.060402 49.0 121.069702 49.0 123.044098 33.0 131.049896 349.0 132.056595 34.0 133.028305 137.0 133.064407 316.0 134.033203 43.0 135.043701 517.0 145.027206 296.0 146.039398 54.0 149.058304 579.0 157.025604 270.0 158.037292 374.0 158.053101 37.0 159.046799 244.0 161.020798 359.0 161.0625 76.0 162.028595 104.0 163.038101 85.0 174.0401 98.0 175.037094 177.0 177.056305 682.0 186.025696 41.0 187.037003 265.0 187.046494 132.0 188.048492 41.0 189.025299 102.0 190.026398 999.0 205.052994 501.0 205.076904 224.0 219.067993 66.0 231.067596 68.0 249.076706 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350892 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 312.1203 Da; putative annotation: N/A; putative formula: C9H21N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350892 SCANS=29353 57.034 120.0 61.987499 22.0 65.002502 35.0 83.013397 67.0 93.034401 19.0 95.013603 75.0 107.013702 58.0 108.021301 45.0 109.029404 608.0 111.008797 66.0 121.029198 62.0 123.008797 272.0 123.045197 71.0 124.016602 272.0 125.024399 999.0 137.023697 34.0 148.016098 45.0 149.024307 74.0 150.031601 42.0 151.003906 140.0 151.039902 80.0 152.011398 118.0 153.019196 74.0 163.039795 24.0 174.031799 26.0 175.039703 68.0 176.011002 24.0 177.018707 42.0 178.998596 61.0 188.047195 30.0 189.056 62.0 191.034302 24.0 193.049194 32.0 199.039307 27.0 217.0504 85.0 241.050903 21.0 258.051788 46.0 259.059998 83.0 271.023712 21.0 273.076599 673.0 275.05481 31.0 285.04071 164.0 302.032288 18.0 303.049408 186.0 303.085785 323.0 435.073486 19.0 435.127899 159.0 437.109009 150.0 447.089813 69.0 465.100189 745.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350893 PEPMASS=339.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 162.0334 Da; putative annotation: N/A; putative formula: C10H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350893 SCANS=29354 59.012402 208.0 61.008701 115.0 62.766102 72.0 71.012398 247.0 75.007301 476.0 78.957603 75.0 85.028 396.0 87.007401 91.0 89.023102 162.0 91.793602 73.0 99.007301 216.0 101.003601 130.0 101.022598 169.0 108.1213 75.0 113.022797 334.0 129.0177 233.0 131.0336 69.0 133.540298 71.0 135.028305 382.0 143.014603 91.0 149.044693 116.0 159.045898 117.0 161.024994 190.0 163.060806 152.0 165.039902 98.0 177.056107 151.0 203.035507 92.0 221.047699 101.0 281.076691 77.0 339.070312 999.0 339.107697 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350894 PEPMASS=222.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 43.9302 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B2:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350894 SCANS=29355 57.034801 167.0 59.014099 367.0 71.014099 387.0 72.9935 215.0 75.008904 168.0 85.029701 500.0 89.024803 142.0 97.030296 112.0 99.045502 182.0 101.025002 247.0 103.0037 87.0 113.025002 152.0 132.989502 363.0 133.015305 102.0 135.093399 129.0 161.046097 82.0 165.018906 111.0 176.979996 999.0 178.516998 90.0 179.083603 280.0 179.105804 81.0 194.990402 274.0 223.0466 558.0 223.076508 274.0 223.110504 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350895 PEPMASS=465.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propylthiouracil N-.beta.-D-glucuronide (delta mass: 120.028 Da; putative annotation: N/A; putative formula: CH4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060049:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350895 SCANS=29356 175.024704 10.0 179.034698 15.0 245.081604 39.0 289.071594 999.0 327.071503 73.0 447.092896 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350896 PEPMASS=344.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Gly-Glu (delta mass: 11.9988 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_pool_3:scan:4923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350896 SCANS=29357 74.023697 15.0 75.007599 21.0 84.008003 34.0 85.028297 16.0 87.007401 15.0 88.039101 10.0 96.008003 51.0 98.023697 26.0 102.054901 37.0 110.023697 34.0 113.024101 12.0 113.034401 19.0 124.0392 34.0 127.050301 23.0 128.011398 18.0 128.034195 999.0 128.063507 14.0 129.037704 30.0 131.044693 15.0 132.028793 16.0 141.065796 48.0 146.0448 181.0 153.065796 16.0 155.045303 10.0 166.0616 15.0 167.045303 193.0 171.076599 13.0 181.060593 10.0 184.072006 20.0 185.055801 261.0 186.059097 13.0 187.108002 28.0 197.056 83.0 213.050598 13.0 215.066498 194.0 223.108994 12.0 226.119202 12.0 238.119202 40.0 257.114014 39.0 267.097992 72.0 270.109314 45.0 282.073608 46.0 283.055206 20.0 314.098694 93.0 326.098389 36.0 326.136292 27.0 344.109192 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350897 PEPMASS=367.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 70.0474 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350897 SCANS=29358 57.033901 73.0 58.005199 29.0 59.013302 280.0 60.4771 21.0 64.527397 26.0 69.033997 57.0 71.013298 67.0 71.049797 65.0 73.0289 113.0 73.772499 21.0 81.034203 75.0 83.049896 176.0 85.028999 84.0 89.0242 44.0 93.0345 52.0 95.049896 78.0 99.044899 47.0 101.060699 74.0 110.990501 26.0 111.045197 110.0 113.060699 108.0 129.056 33.0 131.071396 162.0 137.061005 73.0 145.087204 50.0 155.071899 27.0 171.980392 26.0 175.097595 67.0 191.074905 33.0 191.092499 999.0 193.108307 136.0 244.518799 31.0 347.170197 194.0 367.197113 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350898 PEPMASS=537.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 388.1359 Da; putative annotation: N/A; putative formula: C17H24O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C9:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350898 SCANS=29359 59.013199 355.0 62.2743 68.0 65.011703 88.0 68.996696 76.0 71.013298 438.0 71.304497 76.0 73.2612 76.0 85.029404 95.0 89.024101 999.0 93.6884 97.0 97.391502 98.0 101.024399 197.0 116.9282 88.0 125.024399 459.0 131.035004 115.0 134.037796 266.0 149.045898 162.0 168.044098 107.0 225.093201 105.0 233.067703 193.0 278.379608 87.0 293.089386 318.0 311.128204 590.0 516.608276 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350899 PEPMASS=403.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 62.0265 Da; putative annotation: N/A; putative formula: C4H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D119_NEG:scan:3804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350899 SCANS=29360 51.173801 12.0 53.943199 12.0 71.013298 131.0 72.016502 15.0 73.017303 22.0 74.024002 12.0 81.707298 12.0 85.028702 26.0 87.008003 15.0 89.023804 216.0 90.027 37.0 91.028099 62.0 95.012802 13.0 101.023804 157.0 102.027 26.0 103.027603 33.0 107.295502 11.0 113.023697 119.0 114.026802 28.0 115.027802 25.0 119.034302 74.0 120.037201 26.0 121.038399 24.0 128.072006 14.0 131.033798 16.0 141.015594 52.0 143.033798 39.0 145.038498 14.0 161.044495 26.0 162.048401 12.0 179.055099 96.0 180.058395 23.0 181.059006 48.0 187.964096 13.0 237.928802 13.0 264.745514 11.0 341.107086 140.0 342.111115 101.0 343.112091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350900 PEPMASS=372.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.9578 Da; putative annotation: N/A; putative formula: C4H-1N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350900 SCANS=29361 53.6119 44.0 71.014 58.0 74.393402 40.0 79.981499 100.0 81.116096 38.0 85.029999 323.0 93.434402 43.0 95.014198 112.0 104.758499 38.0 113.0252 601.0 113.671097 43.0 114.486099 42.0 126.0121 44.0 146.025803 514.0 148.768295 47.0 148.776901 73.0 148.784805 70.0 148.801407 78.0 148.809296 71.0 148.817093 58.0 148.825195 52.0 153.093201 277.0 154.418594 46.0 166.891205 47.0 174.957306 111.0 175.025803 126.0 186.944504 43.0 189.974792 411.0 192.099503 46.0 197.083206 182.0 205.435104 46.0 255.157806 48.0 305.290588 42.0 318.996887 96.0 337.008514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350901 PEPMASS=585.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 406.1839 Da; putative annotation: (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C18H30O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:7496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350901 SCANS=29362 53.021599 33.0 54.2183 30.0 59.013199 289.0 59.640499 37.0 61.143101 38.0 61.391998 38.0 61.500801 36.0 62.3634 32.0 65.964699 36.0 71.013298 210.0 83.1922 45.0 85.029099 63.0 89.024101 379.0 91.5326 40.0 91.913002 77.0 101.0243 178.0 103.3423 37.0 113.024498 138.0 119.035004 156.0 125.0243 126.0 125.097099 649.0 131.045807 39.0 161.024399 57.0 161.081696 56.0 165.055099 53.0 169.014206 195.0 176.7155 43.0 178.874603 43.0 179.056305 148.0 180.836807 49.0 187.097504 999.0 187.491394 42.0 188.101395 80.0 191.056107 140.0 193.014404 53.0 195.877594 47.0 235.024704 226.0 236.027496 82.0 241.026794 46.0 249.003998 580.0 275.019287 50.0 277.355408 39.0 300.999512 70.0 331.045197 60.0 359.07489 69.0 360.07959 58.0 362.833893 46.0 387.092285 45.0 488.468689 48.0 585.237305 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350902 PEPMASS=342.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 113.0895 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-01:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350902 SCANS=29363 58.995399 135.0 59.013199 83.0 65.741096 60.0 70.029503 67.0 71.013298 90.0 74.990601 258.0 78.958603 191.0 80.964798 293.0 85.029198 127.0 87.008499 98.0 90.985703 210.0 91.9123 75.0 96.959999 71.0 96.969498 999.0 99.008598 66.0 106.188599 62.0 109.264801 63.0 112.985802 85.0 113.024696 80.0 113.035698 104.0 114.056198 180.0 115.003601 76.0 116.071999 86.0 118.630302 62.0 118.953903 77.0 125.024696 108.0 128.035706 68.0 130.087494 123.0 137.060593 82.0 140.108307 65.0 164.035904 158.0 165.056 116.0 166.087402 295.0 167.091507 73.0 167.964401 82.0 173.236298 69.0 176.057999 471.0 177.0616 103.0 178.965698 89.0 183.150604 84.0 189.741104 64.0 192.066895 81.0 206.083298 95.0 207.090302 106.0 217.5681 78.0 220.197296 76.0 227.140701 222.0 239.080902 76.0 270.371399 67.0 298.110901 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350903 PEPMASS=237.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 86.0511 Da; putative annotation: N/A; putative formula: C8H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350903 SCANS=29364 41.003101 38.0 41.999001 38.0 44.996101 113.0 57.030499 38.0 59.008801 658.0 61.984001 999.0 69.033897 38.0 71.012001 278.0 73.0252 151.0 75.0056 757.0 75.232201 38.0 76.969398 38.0 79.950699 38.0 80.959198 75.0 83.006599 75.0 85.027802 151.0 87.007698 189.0 89.019699 309.0 93.025803 38.0 94.974297 75.0 96.959602 38.0 99.005997 113.0 101.055298 38.0 103.047203 75.0 105.952103 38.0 107.077599 38.0 108.014801 38.0 111.010597 38.0 117.015602 75.0 119.050903 38.0 120.014297 38.0 123.079002 113.0 128.067993 38.0 129.019302 75.0 131.070694 38.0 133.062103 113.0 135.001602 38.0 137.098206 38.0 143.049194 75.0 147.045395 113.0 149.090698 645.0 150.022202 75.0 159.082108 38.0 160.087006 75.0 160.977295 38.0 165.055893 113.0 177.058701 38.0 195.063904 38.0 236.084503 75.0 237.0811 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350904 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 226.1567 Da; putative annotation: N/A; putative formula: C13H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:10960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350904 SCANS=29365 51.622601 36.0 54.112 40.0 55.858898 40.0 56.737202 41.0 59.013199 108.0 61.098202 39.0 61.358501 48.0 62.776501 46.0 71.013298 153.0 73.028999 80.0 74.8377 40.0 88.599197 43.0 89.024101 127.0 89.194298 43.0 89.615097 41.0 91.913002 83.0 96.930397 49.0 98.664001 50.0 101.0242 300.0 104.454803 53.0 111.966698 53.0 113.024399 165.0 119.035004 92.0 138.386002 57.0 142.525406 55.0 143.035202 57.0 147.370407 49.0 148.536194 48.0 154.636093 51.0 160.067398 49.0 161.045593 51.0 165.128296 179.0 176.047699 611.0 181.1362 53.0 183.138794 358.0 191.071198 999.0 225.149902 82.0 225.571899 50.0 227.128693 819.0 227.139206 63.0 249.053894 59.0 251.130203 56.0 252.771896 54.0 269.139709 64.0 329.034485 61.0 355.118286 119.0 371.208405 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350905 PEPMASS=553.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-9H-carbazole (delta mass: 353.177 Da; putative annotation: N/A; putative formula: C19H24N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350905 SCANS=29366 99.009201 32.0 200.036896 92.0 205.113403 93.0 205.126404 47.0 385.191193 383.0 515.211609 222.0 517.225525 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350906 PEPMASS=697.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 194.043 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350906 SCANS=29367 85.028702 131.0 86.033798 33.0 89.024002 57.0 100.025902 28.0 101.023598 125.0 101.5625 37.0 113.023499 318.0 115.003197 40.0 119.035103 42.0 131.033997 360.0 131.081604 405.0 152.525497 37.0 157.013199 129.0 161.044693 42.0 170.190002 32.0 173.527893 171.0 173.546707 999.0 174.087296 366.0 175.023697 447.0 179.055206 46.0 182.931702 31.0 193.034103 99.0 204.033295 38.0 265.225403 31.0 325.112396 233.0 355.086914 979.0 355.137207 43.0 371.118408 68.0 371.164001 237.0 495.409485 39.0 503.15329 34.0 576.152283 39.0 587.749695 36.0 673.135986 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350907 PEPMASS=244.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 26.9374 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350907 SCANS=29368 59.010201 37.0 111.077698 31.0 115.0317 35.0 126.024002 30.0 129.258102 73.0 140.0728 155.0 168.141907 115.0 169.182007 123.0 170.042099 95.0 171.143097 94.0 174.008301 121.0 178.090805 55.0 183.111298 61.0 185.112595 128.0 187.144501 627.0 198.338806 58.0 200.964401 999.0 203.333893 78.0 211.986893 32.0 215.099792 87.0 217.219894 127.0 218.030594 94.0 225.192001 71.0 226.081299 47.0 227.135406 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350908 PEPMASS=250.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 57.002 Da; putative annotation: N/A; putative formula: C2H3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350908 SCANS=29369 59.012299 367.0 71.012299 347.0 74.005096 75.0 75.007103 212.0 78.957397 284.0 79.955597 74.0 80.9636 184.0 82.028099 136.0 83.989601 74.0 85.027901 231.0 87.006897 72.0 88.038597 110.0 89.022697 409.0 90.937202 72.0 92.048897 132.0 96.967903 245.0 98.023003 364.0 99.984596 846.0 100.038696 107.0 101.022797 112.0 105.017403 115.0 112.038696 999.0 113.022797 502.0 116.0159 179.0 118.049202 521.0 124.0056 288.0 124.038696 100.0 124.989197 84.0 125.0159 78.0 126.018303 125.0 128.999695 85.0 129.017303 184.0 129.994995 762.0 130.048904 96.0 132.011002 94.0 136.005402 84.0 138.018005 109.0 152.000793 127.0 152.994003 278.0 153.995102 85.0 154.048904 340.0 162.038605 243.0 172.059601 224.0 190.016205 215.0 192.031906 74.0 206.046997 71.0 207.966202 122.0 250.035904 298.0 250.085007 114.0 250.143204 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350909 PEPMASS=239.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 26.059 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC7:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350909 SCANS=29370 59.012199 88.0 81.032997 55.0 95.048401 11.0 113.096001 24.0 124.051598 33.0 135.080597 11.0 151.111496 462.0 152.026001 35.0 152.114899 41.0 154.022995 28.0 160.841095 24.0 166.005493 141.0 167.008606 34.0 168.002502 145.0 177.127594 40.0 178.005005 58.0 180.001999 48.0 194.018799 365.0 194.036697 74.0 195.021606 176.0 195.040894 42.0 195.101898 999.0 195.138397 173.0 196.034607 84.0 196.105301 105.0 196.1418 22.0 203.001495 26.0 238.007599 66.0 238.027695 94.0 238.959503 109.0 239.0103 50.0 239.033005 40.0 239.067001 86.0 239.092102 312.0 239.128296 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350910 PEPMASS=770.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 577.4697 Da; putative annotation: N/A; putative formula: C35H63NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep1:scan:4824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350910 SCANS=29371 57.034302 11.0 59.013699 197.0 71.013901 441.0 72.993202 289.0 75.008904 82.0 85.029602 308.0 87.008904 106.0 89.024597 103.0 95.014099 15.0 99.008904 46.0 101.024803 12.0 103.0037 12.0 112.017097 12.0 112.986099 11.0 113.024597 540.0 113.0327 18.0 115.003502 15.0 117.0186 13.0 131.034897 11.0 133.014603 245.0 136.985901 16.0 153.017502 81.0 154.996506 898.0 166.996002 19.0 175.025696 19.0 193.035507 93.0 197.191803 68.0 215.017807 154.0 225.187805 16.0 232.924896 16.0 239.239395 11.0 268.230286 17.0 282.281891 38.0 498.305389 97.0 508.476288 56.0 526.483582 90.0 644.25708 11.0 684.506287 17.0 702.517517 999.0 703.51593 16.0 724.499573 838.0 725.515381 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350911 PEPMASS=326.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 216.0894 Da; putative annotation: N/A; putative formula: C12H12N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:8079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350911 SCANS=29372 110.029297 125.0 111.018303 84.0 125.039803 44.0 127.048203 89.0 148.910004 97.0 156.078705 941.0 182.093704 107.0 185.075699 539.0 223.0811 178.0 239.121002 521.0 266.097107 388.0 282.119385 100.0 282.132202 999.0 326.096893 215.0 326.118896 823.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350912 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B1:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350912 SCANS=29373 57.033901 82.0 59.013199 999.0 60.2034 89.0 66.607201 96.0 68.094498 98.0 73.0289 284.0 74.056602 90.0 85.028999 202.0 85.656998 81.0 87.0448 157.0 89.552902 88.0 97.017502 83.0 97.029297 97.0 99.0448 189.0 100.655502 90.0 101.060997 107.0 111.009804 111.0 111.044601 104.0 111.081398 321.0 115.0401 151.0 125.0606 259.0 137.061203 135.0 149.096603 124.0 167.106903 128.0 201.113205 137.0 211.134705 138.0 215.004196 94.0 229.143906 172.0 243.124802 177.0 255.124298 119.0 273.134705 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350913 PEPMASS=609.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 280.1473 Da; putative annotation: N/A; putative formula: C12H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096985_n:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350913 SCANS=29374 51.255402 40.0 53.2915 42.0 54.131401 42.0 55.183998 38.0 57.033199 97.0 57.479698 37.0 59.2048 45.0 62.718102 42.0 72.201797 44.0 72.687798 47.0 83.048798 80.0 93.032997 104.0 107.049202 73.0 117.4356 49.0 119.048897 61.0 121.064201 56.0 133.621201 56.0 147.079895 110.0 149.059906 401.0 163.075302 336.0 163.690399 47.0 177.0914 113.0 179.019394 55.0 191.107803 98.0 297.151398 172.0 315.161591 72.0 339.364685 52.0 344.372498 52.0 389.177704 96.0 401.174408 134.0 445.202515 357.0 459.220612 98.0 522.004883 57.0 582.769714 57.0 591.277527 447.0 593.99408 56.0 609.286194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350914 PEPMASS=493.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 314.1727 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350914 SCANS=29375 59.013901 465.0 61.2057 60.0 64.301003 60.0 68.995697 387.0 70.639397 68.0 71.013802 198.0 73.029404 81.0 73.447098 66.0 83.013802 61.0 85.029503 123.0 87.533501 68.0 89.024597 157.0 101.024399 223.0 112.985802 98.0 113.024597 155.0 119.034302 115.0 149.0242 122.0 150.032593 300.0 161.045898 172.0 165.056107 182.0 183.1026 999.0 210.035095 81.0 214.866898 82.0 239.421799 70.0 281.035309 77.0 281.124207 753.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350915 PEPMASS=199.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350915 SCANS=29376 59.012699 22.0 73.028603 10.0 81.0336 434.0 82.036797 20.0 83.049301 20.0 87.007698 15.0 87.044098 28.0 95.049301 48.0 97.028503 11.0 98.955704 13.0 99.044098 11.0 108.020699 264.0 109.0242 17.0 111.044197 13.0 111.080597 32.0 114.9505 16.0 123.019699 13.0 123.044296 999.0 124.047501 59.0 125.023499 37.0 127.0392 26.0 137.059998 18.0 137.096207 34.0 138.055206 14.0 142.945801 29.0 143.070602 21.0 153.0914 17.0 154.945297 11.0 155.070694 62.0 155.107407 13.0 157.086395 47.0 167.0345 63.0 170.941193 20.0 183.102203 19.0 197.081497 26.0 197.117798 12.0 198.040497 16.0 198.076294 41.0 199.006897 24.0 199.025406 12.0 199.039795 22.0 199.060806 65.0 199.076401 26.0 199.097198 155.0 199.112701 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350916 PEPMASS=736.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:4 (delta mass: 179.0329 Da; putative annotation: N/A; putative formula: C7H5N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_78:scan:12326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350916 SCANS=29377 196.031601 114.0 276.897003 141.0 277.21701 999.0 278.140991 132.0 278.22049 570.0 279.233795 278.0 280.852997 59.0 476.273193 620.0 736.484314 287.0 736.488586 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350917 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 132.0688 Da; putative annotation: N/A; putative formula: C8H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350917 SCANS=29378 51.4907 44.0 59.012901 219.0 71.013 260.0 74.023903 62.0 85.028603 300.0 85.039597 62.0 87.007896 48.0 88.039803 68.0 89.0233 318.0 94.0289 62.0 99.007797 72.0 101.023598 176.0 107.049103 75.0 113.023399 546.0 131.033997 113.0 131.0448 73.0 149.962997 47.0 151.050293 136.0 154.060699 60.0 193.034698 57.0 193.098495 73.0 205.072495 48.0 235.082108 228.0 237.088104 999.0 280.987915 56.0 281.081604 143.0 281.118195 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350918 PEPMASS=278.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 68.8128 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081030:Mtab_FT_020311_17:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350918 SCANS=29379 122.043098 14.0 134.210999 10.0 143.121002 15.0 163.223602 14.0 164.840698 14.0 190.152298 44.0 193.349594 23.0 199.061401 18.0 207.211197 23.0 209.505096 36.0 210.043396 99.0 211.147507 110.0 214.450104 13.0 217.030304 45.0 220.077499 20.0 221.245102 25.0 231.818405 204.0 232.827194 753.0 233.998093 93.0 234.837402 999.0 235.856293 45.0 243.091995 19.0 251.151703 93.0 255.992096 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350919 PEPMASS=318.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP023712 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 59.0907 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m4:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350919 SCANS=29380 58.1768 48.0 59.008701 105.0 59.815899 40.0 70.6521 188.0 71.008202 102.0 73.035599 633.0 74.0196 103.0 78.954803 999.0 79.953003 336.0 80.961197 243.0 85.2173 45.0 87.042198 207.0 88.037498 248.0 89.021599 286.0 91.934502 55.0 92.894203 54.0 95.0979 55.0 96.959297 349.0 96.968697 917.0 99.055702 169.0 109.028397 62.0 112.984596 117.0 116.798798 47.0 117.054398 55.0 124.006302 231.0 127.0504 400.0 128.034195 118.0 130.086395 89.0 136.931 50.0 141.066299 81.0 144.044601 78.0 144.958206 112.0 145.060593 371.0 147.044403 92.0 164.070908 93.0 164.9263 47.0 172.042694 51.0 173.010498 54.0 180.921799 72.0 187.107803 68.0 188.948105 56.0 200.140701 47.0 202.096802 51.0 221.092804 325.0 251.103104 895.0 259.022614 102.0 316.149689 52.0 318.112396 686.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350920 PEPMASS=669.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 490.1725 Da; putative annotation: N/A; putative formula: C24H26N8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_31_HILICneg:scan:14323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350920 SCANS=29381 59.014099 250.0 71.014099 187.0 72.272903 65.0 87.009003 86.0 89.024803 195.0 90.028503 51.0 100.069801 49.0 101.024696 224.0 112.655899 56.0 113.024803 76.0 119.036499 59.0 135.819107 54.0 143.035599 61.0 179.056 138.0 181.061798 92.0 222.070297 64.0 235.830307 59.0 282.923889 54.0 342.110809 62.0 343.118408 69.0 383.119812 109.0 384.125397 73.0 385.124207 264.0 386.125702 199.0 387.128693 186.0 462.671204 70.0 489.158386 102.0 669.223816 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350921 PEPMASS=361.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350921 SCANS=29382 57.033199 39.0 59.012501 115.0 61.9869 33.0 69.241501 71.0 69.245598 41.0 71.012497 228.0 72.9916 28.0 75.007401 321.0 85.028099 69.0 87.007202 38.0 93.032997 22.0 96.778503 43.0 99.007599 66.0 101.022797 23.0 108.020203 24.0 109.028297 22.0 111.007401 32.0 121.027901 48.0 122.0364 43.0 123.0438 29.0 123.079697 24.0 125.059196 50.0 129.017899 111.0 136.015396 162.0 147.043793 20.0 149.023193 18.0 150.030899 33.0 151.038803 148.0 155.1064 39.0 159.029007 41.0 161.058594 22.0 161.716599 17.0 165.054398 35.0 170.200806 19.0 177.039398 153.0 183.101593 184.0 187.040497 19.0 199.097 42.0 209.044296 21.0 244.036499 23.0 255.0289 15.0 259.06189 31.0 268.182312 15.0 283.024292 18.0 298.049286 35.0 325.127411 23.0 331.082306 91.0 361.053986 23.0 361.093506 189.0 361.150787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350922 PEPMASS=450.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 301.2339 Da; putative annotation: N/A; putative formula: C11H27N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:11165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350922 SCANS=29383 51.167801 62.0 54.001999 62.0 54.056801 49.0 56.544998 52.0 59.013 268.0 59.508301 62.0 67.001701 75.0 71.0131 213.0 89.023903 175.0 91.039597 307.0 91.912498 129.0 91.914902 76.0 101.024101 246.0 113.0243 116.0 131.0345 81.0 148.136795 70.0 159.294601 64.0 183.201797 70.0 211.133896 161.0 212.136597 74.0 235.459793 60.0 244.047806 84.0 276.649689 66.0 287.22229 69.0 293.668701 74.0 311.222809 179.0 317.196686 73.0 328.11911 75.0 329.233185 999.0 330.236511 376.0 372.428986 78.0 435.361511 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350923 PEPMASS=272.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU084656 3-Hydroxy-2-naphthoic acid|3-hydroxynaphthalene-2-carboxylic acid (delta mass: 85.13 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:8015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350923 SCANS=29384 84.045898 22.0 84.053703 22.0 86.033997 11.0 88.039597 51.0 117.034103 172.0 124.037003 29.0 124.048798 27.0 127.8685 40.0 130.045105 82.0 130.079102 14.0 130.089493 381.0 131.046494 217.0 131.087997 171.0 131.093597 92.0 140.071503 71.0 141.073105 116.0 142.098297 43.0 143.050598 538.0 158.055801 60.0 183.052902 218.0 184.883698 65.0 186.060394 52.0 187.036194 103.0 187.043503 98.0 199.179398 187.0 200.186096 846.0 210.056702 293.0 210.095703 52.0 226.161804 72.0 228.102402 180.0 228.184799 36.0 272.092102 999.0 272.172485 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350924 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 85.0052 Da; putative annotation: N/A; putative formula: C5H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H10:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350924 SCANS=29385 50.082199 68.0 54.318699 79.0 57.0336 75.0 73.028801 179.0 121.029701 165.0 123.045403 130.0 134.062302 97.0 149.060806 454.0 157.875504 80.0 175.113297 127.0 192.043793 306.0 193.086899 101.0 197.901901 86.0 203.625305 83.0 207.066193 999.0 222.054092 392.0 231.386002 91.0 237.075699 599.0 237.1138 392.0 237.162903 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350925 PEPMASS=405.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350925 SCANS=29386 50.0 20.0 57.033298 22.0 59.012501 928.0 68.996803 128.0 69.678299 116.0 71.012497 505.0 72.9916 29.0 73.027901 43.0 83.745102 23.0 85.028198 107.0 89.023003 292.0 93.069702 26.0 95.012497 43.0 96.780403 40.0 99.823898 23.0 100.672302 27.0 101.023102 334.0 106.041298 136.0 113.022903 133.0 119.0336 160.0 121.0644 383.0 139.584503 24.0 149.059799 82.0 165.054306 26.0 181.085693 743.0 193.049194 76.0 195.875595 25.0 206.054596 28.0 212.959595 24.0 225.075195 31.0 329.125397 53.0 342.911499 37.0 373.113495 999.0 373.161591 34.0 405.140289 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350926 PEPMASS=338.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 159.0684 Da; putative annotation: N/A; putative formula: C10H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350926 SCANS=29387 71.013802 87.0 85.029602 14.0 89.024399 227.0 95.013802 11.0 101.024498 135.0 113.024498 105.0 119.035103 176.0 131.035095 19.0 143.035095 28.0 147.906998 11.0 147.926804 18.0 149.045807 16.0 158.061203 160.0 161.045593 21.0 179.056107 48.0 338.124695 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350927 PEPMASS=187.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 52.0394 Da; putative annotation: N/A; putative formula: C3H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF69_NEG:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350927 SCANS=29388 52.9953 71.0 53.168598 85.0 56.339001 95.0 59.320999 75.0 64.031799 84.0 68.348801 71.0 90.624199 90.0 92.335503 76.0 99.742203 79.0 117.001404 74.0 122.68 91.0 142.065094 125.0 143.062698 90.0 143.068604 999.0 148.775604 119.0 148.7827 158.0 148.798004 136.0 148.805496 143.0 148.813095 125.0 153.759201 78.0 154.066803 80.0 186.053406 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350928 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 208.1101 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H4:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350928 SCANS=29389 57.0341 158.0 59.013302 999.0 59.015999 74.0 62.564899 63.0 68.642502 71.0 71.013702 132.0 72.021698 56.0 73.029198 93.0 78.977898 61.0 83.013603 88.0 83.050201 155.0 85.029404 142.0 87.045303 111.0 91.036003 55.0 93.034401 78.0 95.050301 86.0 97.029503 77.0 97.066399 96.0 99.045403 154.0 103.620796 63.0 109.066299 141.0 111.045197 101.0 111.081703 130.0 113.024902 74.0 113.061501 71.0 115.040497 180.0 125.061203 130.0 125.097397 131.0 125.199699 60.0 127.076599 68.0 129.055496 85.0 132.1996 60.0 135.082199 76.0 137.0616 66.0 139.076996 134.0 141.092407 106.0 151.076797 62.0 155.071793 102.0 169.087402 78.0 173.082901 96.0 195.165298 65.0 195.290497 62.0 279.1633 73.0 281.141907 99.0 291.818207 75.0 297.114288 193.0 297.169312 303.0 323.150604 80.0 341.162415 482.0 341.200287 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350929 PEPMASS=480.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 146.0579 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350929 SCANS=29390 51.354401 12.0 58.990398 10.0 59.013401 33.0 66.138496 13.0 71.013603 24.0 78.958801 14.0 81.885597 11.0 89.0243 58.0 92.0625 32.0 96.009003 97.0 96.959999 195.0 96.969398 129.0 99.056099 29.0 100.040298 19.0 101.0243 62.0 108.226997 14.0 111.056 19.0 112.358704 13.0 113.035599 999.0 119.034698 15.0 131.6259 16.0 137.035904 26.0 145.051193 15.0 153.067902 14.0 154.061798 17.0 155.046799 17.0 163.061096 83.0 179.045502 129.0 196.054398 24.0 196.072693 575.0 205.071701 109.0 214.064499 11.0 214.083206 506.0 217.046402 28.0 258.995209 19.0 331.665009 14.0 348.1297 193.0 445.148102 36.0 462.172791 251.0 480.182587 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350930 PEPMASS=957.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 778.3939 Da; putative annotation: N/A; putative formula: C45H54N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350930 SCANS=29391 71.012901 252.0 73.028603 86.0 74.800003 23.0 85.028503 125.0 86.039497 24.0 88.886101 24.0 89.023598 271.0 89.403999 25.0 97.028702 27.0 100.576103 22.0 101.023598 432.0 103.0392 55.0 111.008102 52.0 113.023598 272.0 119.034203 127.0 120.8209 24.0 125.023903 46.0 126.490196 25.0 129.018707 27.0 131.034393 35.0 141.018707 23.0 142.123093 22.0 143.034607 105.0 159.029495 24.0 161.045105 142.0 163.060501 25.0 172.715393 22.0 179.056702 34.0 183.138702 74.0 205.071701 31.0 231.903305 24.0 247.083099 24.0 282.667389 27.0 298.752991 24.0 303.503113 82.0 315.238495 29.0 323.95929 23.0 327.217987 674.0 328.222687 28.0 329.23349 364.0 466.426392 24.0 467.301788 122.0 534.930115 28.0 611.344116 120.0 613.358826 38.0 629.35553 431.0 757.40448 31.0 775.415222 299.0 921.472473 999.0 957.448914 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350931 PEPMASS=449.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 267.1716 Da; putative annotation: N/A; putative formula: C17H21N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060147:scan:3531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350931 SCANS=29392 115.976898 56.0 131.208405 49.0 131.450302 102.0 131.456802 54.0 131.468399 160.0 131.478897 121.0 131.486298 136.0 131.496796 144.0 131.5009 120.0 131.505203 63.0 131.511093 82.0 131.518906 73.0 131.537994 55.0 131.549103 75.0 144.644104 57.0 155.385498 50.0 157.013199 76.0 158.135696 45.0 164.159393 48.0 178.987396 47.0 181.395203 52.0 198.317703 46.0 198.700607 64.0 203.142395 57.0 217.762299 53.0 227.380997 52.0 236.544907 48.0 266.166901 61.0 266.718994 55.0 280.235687 85.0 281.248413 288.0 287.773712 58.0 315.233185 68.0 317.722809 54.0 321.571289 51.0 335.881714 52.0 354.284485 49.0 369.240112 96.0 389.230713 108.0 392.442993 63.0 412.210297 743.0 413.212891 147.0 431.243286 999.0 432.246399 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350932 PEPMASS=436.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmuramic Acid (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350932 SCANS=29393 54.0453 19.0 58.029598 50.0 58.643902 25.0 59.013699 124.0 71.013802 114.0 77.1241 22.0 79.460503 30.0 80.965202 28.0 89.024399 999.0 92.4431 22.0 95.088699 24.0 96.959999 222.0 97.717903 21.0 100.040298 179.0 101.0242 72.0 110.189003 24.0 112.206802 27.0 113.024399 26.0 114.6036 25.0 126.745598 24.0 127.662697 28.0 128.0354 44.0 136.501694 25.0 138.056107 114.0 142.974899 25.0 146.850494 30.0 154.050797 48.0 161.045898 28.0 166.050903 94.0 184.061996 130.0 202.072006 102.0 216.493301 63.0 216.505997 55.0 235.215805 26.0 256.082489 160.0 274.092712 167.0 304.127899 54.0 386.747589 27.0 401.116699 30.0 436.145996 605.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350933 PEPMASS=751.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 602.3315 Da; putative annotation: N/A; putative formula: C41H47O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:12423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350933 SCANS=29394 50.774502 147.0 56.701302 159.0 59.0131 825.0 61.180199 162.0 61.659302 146.0 71.013199 743.0 87.0084 237.0 89.024101 952.0 91.9133 389.0 97.100403 178.0 101.0242 926.0 112.985703 338.0 113.024399 338.0 119.034798 193.0 125.024597 334.0 147.007294 185.0 149.037201 184.0 159.701996 205.0 195.063797 227.0 275.201294 999.0 307.227905 748.0 397.135406 662.0 415.14679 264.0 427.080597 212.0 442.292114 203.0 454.943115 246.0 519.418701 206.0 558.321289 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350934 PEPMASS=888.681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 413.4838 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350934 SCANS=29395 59.012402 891.0 66.832397 170.0 71.012199 499.0 89.023003 999.0 90.131699 200.0 101.023003 619.0 107.646896 174.0 113.022797 401.0 119.033501 453.0 119.581596 148.0 127.4244 201.0 132.492004 181.0 232.793594 161.0 308.534607 188.0 337.349091 219.0 412.481506 186.0 438.396301 656.0 527.637024 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350935 PEPMASS=403.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 40.0 eV (delta mass: 62.4211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000788:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350935 SCANS=29396 59.012501 686.0 61.016899 23.0 61.9869 73.0 66.189697 65.0 71.012398 61.0 89.022903 173.0 90.026398 29.0 91.027199 44.0 96.920998 53.0 101.023003 50.0 112.9841 12.0 113.023399 32.0 114.067703 11.0 119.0336 80.0 121.028 259.0 121.037399 17.0 123.0438 295.0 141.015305 23.0 143.034103 43.0 161.044998 40.0 162.047897 11.0 163.048401 28.0 179.055801 184.0 180.058701 70.0 181.059494 118.0 229.086899 32.0 241.087494 12.0 245.190399 32.0 259.098694 41.0 267.232208 56.0 279.2323 175.0 281.2323 32.0 281.247986 140.0 299.200409 78.0 311.240814 20.0 321.211212 55.0 341.108398 124.0 342.111511 108.0 343.113098 999.0 344.116089 41.0 347.129608 25.0 359.259888 59.0 365.140594 24.0 367.264404 56.0 403.191711 40.0 403.2034 38.0 403.246796 247.0 403.291687 17.0 403.323914 57.0 403.357086 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350936 PEPMASS=367.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 72.0269 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_C3_493:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350936 SCANS=29397 55.018002 14.0 59.013 236.0 71.0131 51.0 73.028801 44.0 81.033997 269.0 83.049698 999.0 89.024002 112.0 91.039597 409.0 101.0606 153.0 117.019096 13.0 127.040001 185.0 145.050507 341.0 147.065903 17.0 165.076706 577.0 201.076797 268.0 219.087296 243.0 275.113586 281.0 293.124115 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350937 PEPMASS=646.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 467.2647 Da; putative annotation: N/A; putative formula: C32H37NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:JLW8_PLUS_NEG:scan:4956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350937 SCANS=29398 56.680599 44.0 59.013901 169.0 71.013901 195.0 85.0298 51.0 89.024498 229.0 101.024597 220.0 113.024399 126.0 119.035103 141.0 161.046402 129.0 179.056396 181.0 204.547806 51.0 213.186005 999.0 221.066299 49.0 233.712997 45.0 253.2173 344.0 263.077209 59.0 286.236786 105.0 346.925995 49.0 376.217499 51.0 435.593811 48.0 448.289215 220.0 520.601379 45.0 610.343018 679.0 646.321777 661.0 646.444275 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350938 PEPMASS=279.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 70.1481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_RVR0137_L_102_NEG_11Oct16_Lola-WCSH8005:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350938 SCANS=29399 87.122803 85.0 122.0401 66.0 127.084999 17.0 129.020203 29.0 144.8311 79.0 151.171005 48.0 177.267105 45.0 191.078995 190.0 193.240204 34.0 205.182907 24.0 207.256805 62.0 211.159607 67.0 215.326508 27.0 217.068405 70.0 219.316696 32.0 221.0448 139.0 230.233398 124.0 234.255905 21.0 235.234894 999.0 243.223404 102.0 246.960403 48.0 251.073593 75.0 258.267212 213.0 261.166901 379.0 279.309204 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350939 PEPMASS=406.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 231.964 Da; putative annotation: N/A; putative formula: C5H5N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:36300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350939 SCANS=29400 59.014 351.0 66.687698 100.0 68.887001 88.0 71.011703 871.0 84.990997 246.0 85.027397 999.0 89.043098 132.0 99.006599 824.0 101.947601 96.0 113.022499 830.0 116.823097 88.0 125.020103 112.0 127.001503 146.0 127.797401 90.0 132.924805 103.0 137.027802 183.0 152.996597 221.0 175.033401 90.0 176.9758 174.0 178.992203 249.0 192.968704 298.0 193.007706 222.0 206.985107 446.0 207.0233 115.0 216.969803 179.0 217.070099 167.0 221.000397 292.0 230.984894 131.0 234.979294 188.0 248.995697 175.0 261.214508 99.0 268.95929 224.0 270.977112 133.0 274.971985 175.0 277.834412 97.0 282.975586 214.0 286.96991 101.0 288.987488 105.0 296.953491 150.0 296.98941 105.0 300.985199 202.0 305.046814 97.0 306.532806 95.0 310.96991 117.0 315.000397 126.0 377.116699 99.0 377.148712 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350940 PEPMASS=1112.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 919.5493 Da; putative annotation: N/A; putative formula: C51H77N5O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350940 SCANS=29401 59.013599 153.0 68.104401 40.0 68.9981 44.0 69.618896 35.0 71.013802 260.0 71.591599 39.0 72.993202 535.0 75.008797 331.0 79.063301 44.0 83.013802 103.0 85.0298 289.0 87.008904 107.0 87.034897 42.0 89.024696 54.0 90.011703 38.0 91.294098 39.0 95.013802 135.0 97.3479 37.0 99.008797 512.0 110.190399 36.0 111.009003 115.0 111.809502 41.0 113.024597 520.0 115.0037 46.0 117.019302 178.0 123.914101 41.0 129.019501 175.0 139.003693 86.0 139.494904 47.0 157.014297 116.0 159.030106 73.0 175.024796 50.0 217.765305 123.0 318.898407 41.0 364.1987 37.0 364.640198 41.0 420.397614 38.0 469.332092 104.0 534.838196 47.0 587.775391 45.0 627.354492 145.0 645.36377 119.0 835.333313 66.0 835.416077 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350941 PEPMASS=757.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 578.3851 Da; putative annotation: N/A; putative formula: C34H62O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:10200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350941 SCANS=29402 59.013 180.0 71.013 124.0 73.028702 58.0 83.013 14.0 85.028702 77.0 87.008003 26.0 89.023598 51.0 97.028702 12.0 99.008003 16.0 101.023598 132.0 103.039299 28.0 113.023598 77.0 115.075699 999.0 119.034203 20.0 125.023804 13.0 127.039497 24.0 143.034302 18.0 145.0504 10.0 159.029602 20.0 161.044998 94.0 163.060593 23.0 303.512512 18.0 467.30191 119.0 595.349976 47.0 613.360901 127.0 711.434021 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350942 PEPMASS=1345.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 1004.282 Da; putative annotation: N/A; putative formula: C48H52N4O16S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350942 SCANS=29403 83.012398 212.0 83.898598 80.0 87.007301 93.0 89.022697 183.0 97.028099 335.0 101.023102 781.0 104.945099 96.0 113.023003 609.0 125.022797 235.0 143.0336 386.0 161.044296 999.0 179.055603 162.0 185.406403 95.0 185.430496 91.0 203.055801 148.0 221.066193 447.0 285.00531 90.0 315.775604 108.0 323.098694 106.0 383.121094 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350943 PEPMASS=314.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 121.0169 Da; putative annotation: N/A; putative formula: C6H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350943 SCANS=29404 56.763302 129.0 59.012402 541.0 71.012299 330.0 72.991501 241.0 74.793701 156.0 78.2715 150.0 85.027901 462.0 86.262001 159.0 94.028198 861.0 96.043999 264.0 113.022903 415.0 115.1409 156.0 117.479897 153.0 138.018402 952.0 138.054596 999.0 145.578293 141.0 175.825897 156.0 193.034698 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350944 PEPMASS=502.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 341.1476 Da; putative annotation: N/A; putative formula: C16H23NO7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_A11:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350944 SCANS=29405 52.8479 30.0 54.4258 32.0 57.254902 34.0 59.013199 134.0 69.364502 31.0 71.013397 244.0 72.261101 45.0 73.028999 111.0 83.013496 52.0 85.029099 92.0 89.024101 193.0 99.008904 75.0 101.0243 311.0 113.024803 111.0 151.002396 41.0 161.045303 76.0 165.092102 540.0 207.165497 40.0 313.145508 157.0 327.145599 618.0 459.186707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350945 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 152.0994 Da; putative annotation: N/A; putative formula: C13H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:10085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350945 SCANS=29406 52.0485 106.0 56.790199 123.0 59.013199 270.0 67.498199 143.0 71.013397 276.0 85.029297 140.0 87.651802 123.0 89.024101 349.0 91.912903 202.0 96.782097 144.0 101.0242 204.0 109.029602 400.0 113.024597 236.0 126.232803 199.0 131.730804 150.0 135.045303 392.0 136.932297 145.0 140.612595 136.0 153.092194 231.0 164.044495 141.0 169.014297 999.0 169.111298 130.0 175.077805 141.0 183.504501 138.0 183.991394 140.0 206.270401 165.0 209.353302 155.0 233.403198 154.0 236.574799 170.0 245.391296 154.0 271.109314 647.0 300.999512 218.0 311.129395 478.0 312.131409 246.0 315.051514 332.0 331.15509 314.0 466.282196 179.0 493.209412 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350946 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 42.9949 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060081:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350946 SCANS=29407 111.798103 65.0 112.602501 54.0 113.024696 93.0 122.658897 54.0 124.605698 55.0 131.434402 74.0 131.441895 77.0 131.454605 73.0 131.462708 68.0 131.491806 160.0 131.502701 259.0 131.509995 212.0 131.532593 189.0 131.541397 59.0 131.566193 83.0 141.063797 58.0 148.394608 54.0 157.013794 123.0 164.0793 55.0 167.007904 55.0 168.562195 59.0 175.024399 303.0 183.832703 54.0 190.106094 55.0 193.035095 884.0 200.6633 79.0 224.594803 57.0 240.335999 58.0 242.372498 59.0 253.855103 57.0 257.092407 59.0 260.813385 61.0 263.164703 999.0 264.168213 177.0 311.822998 63.0 316.684509 54.0 321.170105 139.0 333.958313 60.0 335.428711 67.0 336.686005 60.0 338.647491 58.0 362.455292 57.0 363.180695 100.0 377.196686 481.0 378.200012 64.0 379.177002 168.0 384.924591 60.0 421.186401 509.0 422.187805 103.0 437.933014 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350947 PEPMASS=189.87 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 43.8094 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350947 SCANS=29408 78.959198 28.0 92.050797 34.0 99.925903 33.0 101.951797 25.0 103.919899 13.0 109.897202 12.0 116.0504 37.0 118.066002 162.0 125.892502 16.0 127.870201 104.0 128.0504 109.0 131.037796 161.0 143.865204 83.0 144.045395 999.0 145.880707 13.0 145.898499 48.0 145.941299 13.0 146.061493 127.0 159.860199 76.0 161.875397 29.0 161.894196 35.0 172.039902 47.0 189.854996 99.0 189.863403 28.0 190.051697 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350948 PEPMASS=491.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamyltyrosine (delta mass: 182.1681 Da; putative annotation: N/A; putative formula: C12H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085352:stdmix_all_off_neg_ph2:scan:3887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350948 SCANS=29409 75.608902 19.0 77.967598 28.0 89.137901 19.0 93.033699 29.0 109.0401 28.0 112.9842 87.0 115.7332 22.0 116.927101 33.0 119.048798 70.0 121.656799 21.0 121.980598 20.0 127.049896 120.0 128.033997 584.0 146.399399 22.0 163.039001 136.0 167.0457 42.0 180.065796 999.0 185.426498 22.0 198.185501 35.0 199.1698 31.0 247.108994 37.0 273.089111 73.0 291.099915 145.0 310.203308 89.0 311.840912 40.0 311.870789 44.0 366.978485 58.0 473.269287 114.0 491.276215 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350949 PEPMASS=743.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 580.3588 Da; putative annotation: N/A; putative formula: C36H52O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_5c:scan:7687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350949 SCANS=29410 54.999699 57.0 59.0126 947.0 71.012604 168.0 71.121902 53.0 71.640503 50.0 73.028297 117.0 78.957703 332.0 83.012497 52.0 85.064697 62.0 89.023102 191.0 96.968498 71.0 101.023003 271.0 112.039299 58.0 113.023102 164.0 113.059402 536.0 117.966797 48.0 120.795303 50.0 131.033707 62.0 131.069901 999.0 133.111206 50.0 154.049805 119.0 161.0439 65.0 163.059601 71.0 173.080505 316.0 186.978806 47.0 188.735397 61.0 197.165802 53.0 205.070404 328.0 214.587997 321.0 241.2164 60.0 245.138596 160.0 255.231705 219.0 281.247314 117.0 283.262787 123.0 287.148102 118.0 354.214294 55.0 387.443909 58.0 399.452393 57.0 410.363403 141.0 509.071594 60.0 570.202576 104.0 604.111328 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350950 PEPMASS=255.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 106.0779 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350950 SCANS=29411 54.892899 39.0 55.227798 47.0 55.676601 42.0 57.033298 284.0 58.0047 73.0 59.012501 969.0 64.946098 47.0 69.033302 52.0 69.988197 188.0 71.012497 801.0 73.028 48.0 75.007301 794.0 75.852798 34.0 79.956001 78.0 89.023102 219.0 96.7789 44.0 108.020203 85.0 109.027901 43.0 114.054497 84.0 123.080002 111.0 125.059303 155.0 126.488899 42.0 135.080307 58.0 137.059906 49.0 139.075104 369.0 148.615707 39.0 149.059204 90.0 155.845703 41.0 167.069702 116.0 167.106506 64.0 168.040802 49.0 183.101395 999.0 195.101395 65.0 197.117096 385.0 204.204895 47.0 209.1185 67.0 211.095993 88.0 211.133408 80.0 225.112305 750.0 237.113403 210.0 255.087799 251.0 255.122696 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350951 PEPMASS=400.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 221.1784 Da; putative annotation: N/A; putative formula: C14H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350951 SCANS=29412 59.019699 142.0 71.012299 72.0 74.023499 25.0 74.0326 147.0 88.748703 81.0 89.025497 592.0 89.040001 81.0 101.018997 57.0 113.029701 91.0 116.039299 169.0 119.038902 249.0 143.039703 137.0 161.048904 72.0 166.031601 129.0 166.126404 276.0 171.097397 75.0 171.108597 336.0 176.044907 38.0 179.060699 115.0 181.044098 230.0 207.048492 164.0 210.152206 83.0 225.154099 86.0 293.217102 293.0 294.058807 196.0 328.254211 103.0 356.233612 162.0 382.223114 112.0 383.229095 279.0 400.237701 999.0 400.254303 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350952 PEPMASS=611.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 450.2014 Da; putative annotation: N/A; putative formula: C23H26N6O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-2-E049_IR002_281:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350952 SCANS=29413 55.0172 86.0 55.818802 106.0 59.0121 211.0 66.592598 74.0 71.0121 999.0 71.7715 76.0 73.027802 177.0 85.027802 627.0 93.037201 80.0 93.939697 81.0 101.022697 506.0 113.022903 340.0 113.165398 100.0 161.044495 165.0 363.323608 94.0 499.056305 110.0 542.348816 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350953 PEPMASS=567.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 64.0303 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350953 SCANS=29414 59.0126 376.0 63.0228 107.0 69.933701 71.0 71.012604 437.0 81.810699 68.0 85.028099 406.0 89.022903 117.0 91.806999 71.0 95.012398 156.0 101.023102 149.0 108.718102 68.0 113.023102 695.0 121.064301 195.0 135.879196 67.0 150.030701 103.0 161.0439 128.0 173.039902 62.0 179.055603 125.0 181.085602 141.0 203.051193 68.0 328.324188 69.0 491.168701 86.0 535.164795 142.0 567.196411 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350954 PEPMASS=396.744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 124.6743 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-01459_NEG:scan:4225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350954 SCANS=29415 52.3951 105.0 57.8013 96.0 57.993698 97.0 67.955002 82.0 70.222198 84.0 92.928101 631.0 94.925201 999.0 96.922203 102.0 103.221001 85.0 121.798203 82.0 122.010101 99.0 123.276703 91.0 123.663498 104.0 125.128098 80.0 125.384804 92.0 140.053894 88.0 152.883606 482.0 154.880493 129.0 163.837601 91.0 169.721893 87.0 177.175095 89.0 187.577194 97.0 210.842102 225.0 212.839294 166.0 242.771393 85.0 258.783997 97.0 303.895294 108.0 324.497314 93.0 361.626495 89.0 376.738708 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350955 PEPMASS=367.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 204.0635 Da; putative annotation: Ethyl .beta.-D-Glucuronide; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350955 SCANS=29416 57.0336 113.0 59.012798 402.0 69.033501 52.0 71.012901 315.0 72.991898 175.0 73.028603 184.0 73.0326 35.0 75.007797 580.0 81.0336 68.0 83.012901 145.0 85.028503 863.0 87.008003 173.0 87.044403 51.0 89.023201 101.0 95.013 149.0 95.049004 51.0 97.028503 71.0 99.007599 158.0 99.044296 100.0 101.023399 236.0 107.0494 36.0 109.028603 111.0 110.0243 35.0 111.008102 42.0 111.044601 49.0 112.015602 128.0 113.023499 512.0 115.039497 57.0 123.044197 39.0 125.023697 55.0 127.039001 214.0 129.0186 165.0 131.034302 90.0 137.024094 43.0 137.059998 37.0 143.034393 73.0 145.050201 45.0 162.838394 400.0 163.060806 68.0 177.076508 265.0 189.039597 38.0 209.043793 39.0 211.914505 49.0 220.438904 64.0 220.464996 123.0 305.118103 40.0 323.11911 42.0 331.149109 54.0 349.096405 40.0 367.123596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350956 PEPMASS=219.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350956 SCANS=29417 71.012398 45.0 71.048798 51.0 73.028 39.0 83.023804 20.0 83.048897 16.0 85.027901 46.0 85.064499 150.0 87.007103 20.0 87.0438 119.0 87.0802 16.0 88.986603 18.0 91.028999 17.0 93.069504 30.0 95.023903 26.0 97.0644 44.0 98.022903 13.0 101.023102 43.0 101.059402 119.0 105.043701 17.0 106.039703 17.0 107.023598 33.0 109.064301 13.0 111.0075 15.0 111.018204 12.0 111.080299 63.0 113.059601 13.0 115.075104 347.0 119.023399 21.0 120.055099 12.0 121.039597 25.0 121.100899 27.0 122.034798 17.0 123.018799 16.0 129.090897 60.0 132.044693 18.0 134.033997 20.0 135.018997 12.0 139.075104 24.0 145.085693 40.0 148.050293 24.0 153.090698 28.0 155.106598 42.0 162.029694 13.0 173.117096 113.0 183.101501 131.0 192.039398 13.0 199.096497 38.0 201.112503 999.0 217.106598 56.0 219.123199 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350957 PEPMASS=418.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 159.9386 Da; putative annotation: N/A; putative formula: C4HO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RM_GW-4579-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run962:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350957 SCANS=29418 59.013199 59.0 71.013298 26.0 79.957001 36.0 80.964798 31.0 96.959999 999.0 101.024101 12.0 138.970703 64.0 150.970596 12.0 182.058197 16.0 197.081696 24.0 241.002304 136.0 418.960999 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350958 PEPMASS=405.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350958 SCANS=29419 58.0056 15.0 59.013199 49.0 69.034203 17.0 71.013397 75.0 79.0187 13.0 85.029404 17.0 87.008797 24.0 89.0242 133.0 89.029297 10.0 91.019096 25.0 93.0345 16.0 101.024399 63.0 107.014 40.0 108.022003 31.0 109.029503 50.0 113.0243 54.0 119.035004 86.0 121.029602 114.0 123.008598 45.0 123.045403 20.0 125.0243 35.0 131.034607 10.0 135.008804 227.0 136.0168 14.0 137.024399 210.0 143.035095 25.0 151.003693 126.0 152.011902 79.0 153.019394 258.0 161.045502 24.0 163.0401 29.0 175.039993 11.0 177.019196 119.0 179.055893 72.0 192.042892 90.0 197.061096 22.0 207.066193 44.0 210.054901 12.0 225.077194 33.0 242.058701 211.0 243.066193 999.0 283.080994 48.0 285.076508 22.0 297.061188 171.0 387.128998 80.0 405.118713 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350959 PEPMASS=348.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 117.9486 Da; putative annotation: N/A; putative formula: CH-2N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_84.39:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350959 SCANS=29420 59.012901 187.0 110.035698 15.0 115.713402 47.0 116.071701 999.0 124.041298 16.0 125.059097 16.0 127.004997 82.0 128.052002 99.0 130.087097 767.0 135.0271 85.0 150.054993 54.0 168.069595 38.0 184.055206 119.0 198.071106 134.0 198.085693 165.0 212.083206 43.0 212.1017 85.0 216.117096 86.0 304.087891 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350960 PEPMASS=289.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 42.9952 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_CC4T2:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350960 SCANS=29421 96.962898 30.0 123.081299 68.0 191.069702 85.0 209.081497 999.0 246.048401 96.0 289.038208 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350961 PEPMASS=246.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 42.9384 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350961 SCANS=29422 59.012501 70.0 71.012398 39.0 72.9916 83.0 74.023399 39.0 75.007401 76.0 78.957497 109.0 80.9636 50.0 82.064598 85.0 87.007401 27.0 87.923798 61.0 89.022797 413.0 89.028702 33.0 93.033096 69.0 96.967796 102.0 101.022697 137.0 103.918503 108.0 104.926498 41.0 112.038597 28.0 115.019501 27.0 116.069801 376.0 116.927299 32.0 118.049004 32.0 119.033203 999.0 123.944801 39.0 124.005699 47.0 126.054604 81.0 128.033707 74.0 135.028107 196.0 144.958206 33.0 145.012497 58.0 146.044098 29.0 147.017593 48.0 157.034897 46.0 158.080902 37.0 160.952301 29.0 165.0177 37.0 175.939499 30.0 184.974792 35.0 185.055298 50.0 186.970795 38.0 186.991196 144.0 201.978302 26.0 202.966904 29.0 202.986893 73.0 203.013794 51.0 203.970901 27.0 204.942596 28.0 205.001907 54.0 228.996201 245.0 229.991196 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350962 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of His-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:8513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350962 SCANS=29423 67.0299 60.0 74.023598 115.0 74.023903 379.0 74.0242 702.0 74.024498 999.0 74.024803 876.0 74.025101 536.0 74.025497 224.0 74.025803 62.0 78.958603 61.0 78.959 81.0 78.959297 64.0 80.037498 68.0 80.037804 106.0 80.0382 103.0 80.038498 64.0 81.0448 91.0 81.045197 242.0 81.045502 404.0 81.045898 484.0 81.046204 353.0 81.046501 197.0 81.046898 63.0 82.016998 72.0 82.017403 79.0 85.040497 92.0 85.040901 108.0 85.041298 77.0 93.044899 91.0 93.045303 174.0 93.0457 253.0 93.046204 228.0 93.0466 140.0 93.046997 58.0 108.056198 90.0 108.056702 111.0 108.057297 80.0 112.027802 65.0 150.066193 63.0 150.067093 97.0 150.067993 98.0 150.068802 63.0 167.092102 58.0 167.093201 96.0 167.094193 109.0 167.0952 77.0 211.082001 81.0 211.083496 120.0 211.0849 111.0 211.086395 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350963 PEPMASS=577.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 414.1893 Da; putative annotation: N/A; putative formula: C15H27N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098430_n:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350963 SCANS=29424 50.304501 46.0 52.9091 45.0 59.012402 274.0 71.012199 115.0 73.027802 132.0 74.809998 50.0 76.5924 57.0 78.957603 56.0 85.027802 110.0 89.023003 138.0 91.671799 62.0 96.968102 160.0 99.007103 115.0 99.043602 212.0 101.023003 196.0 103.038498 69.0 115.038597 73.0 119.031998 56.0 130.559006 60.0 131.070297 365.0 141.875 52.0 143.033707 120.0 145.049805 59.0 163.060104 145.0 187.097 58.0 189.127197 118.0 205.071198 105.0 207.138199 465.0 251.128601 999.0 265.107697 61.0 348.468597 58.0 435.709808 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350964 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:4685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350964 SCANS=29425 59.012402 382.0 71.012398 436.0 72.9916 561.0 75.007401 204.0 79.956001 202.0 85.028 642.0 87.007202 121.0 89.022797 181.0 93.033096 145.0 95.012299 124.0 96.958702 122.0 99.007301 175.0 103.002098 105.0 109.028099 106.0 113.023003 999.0 118.964798 119.0 128.034103 137.0 133.013 457.0 146.044495 253.0 146.960205 127.0 150.054901 342.0 151.038696 269.0 154.994904 758.0 160.0392 149.0 162.054901 187.0 163.039093 126.0 168.026993 150.0 174.955093 135.0 175.024094 157.0 188.001495 120.0 193.034103 121.0 193.048294 110.0 194.045105 263.0 205.050003 142.0 216.028305 190.0 227.022903 217.0 230.996002 106.0 234.025208 106.0 238.009796 277.0 250.002502 145.0 255.088394 201.0 269.036102 139.0 289.07251 185.0 295.12851 127.0 315.087311 424.0 329.103394 103.0 358.053711 603.0 359.057404 125.0 360.069702 291.0 491.119385 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350965 PEPMASS=317.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 137.9984 Da; putative annotation: N/A; putative formula: C5H3N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350965 SCANS=29426 50.5383 40.0 57.298698 48.0 59.012501 334.0 71.012497 203.0 71.182503 69.0 71.185799 58.0 72.991997 48.0 76.765701 44.0 79.956001 164.0 80.963799 621.0 85.028198 70.0 89.022598 101.0 89.6381 50.0 94.979599 128.0 101.023003 124.0 161.044495 52.0 225.007202 116.0 227.800293 46.0 317.054688 999.0 317.090393 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350966 PEPMASS=1574.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LSTa (delta mass: 577.5805 Da; putative annotation: N/A; putative formula: C38H75NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SPC-WM_n:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350966 SCANS=29427 87.007896 596.0 113.023598 220.0 126.055496 136.0 142.0495 120.0 152.996399 168.0 160.695007 133.0 179.058594 145.0 215.745193 267.0 215.767395 182.0 215.798294 153.0 254.056595 126.0 281.248108 259.0 290.087494 999.0 304.177704 131.0 305.036011 225.0 305.093597 113.0 435.887512 164.0 594.578796 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350967 PEPMASS=699.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 358.2721 Da; putative annotation: N/A; putative formula: C20H38O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:6586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350967 SCANS=29428 52.814701 21.0 57.033298 26.0 59.012501 349.0 69.900299 111.0 71.012497 304.0 73.028297 45.0 75.469498 20.0 78.957603 54.0 83.012398 61.0 85.028099 97.0 87.007401 170.0 87.892799 22.0 89.022903 109.0 95.013 33.0 97.028198 67.0 99.080704 31.0 101.023102 223.0 105.922203 21.0 113.023201 126.0 119.033501 32.0 125.022797 117.0 125.095802 28.0 143.034195 55.0 161.0439 54.0 179.054306 32.0 183.138 39.0 235.0811 144.0 251.076797 21.0 253.0923 101.0 255.232407 782.0 269.247711 22.0 287.077087 59.0 305.087708 66.0 313.238403 257.0 323.0979 66.0 329.233185 95.0 397.081085 30.0 397.134613 999.0 415.144897 658.0 415.186493 15.0 653.3703 28.0 699.502686 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350968 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 228.1156 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_101:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350968 SCANS=29429 57.033401 599.0 59.0126 999.0 71.012703 274.0 71.048798 166.0 72.991898 539.0 73.027901 358.0 80.915398 162.0 80.963501 159.0 83.049698 161.0 85.028999 235.0 87.007103 525.0 87.043701 370.0 96.958504 218.0 97.028297 187.0 99.007202 186.0 99.0438 258.0 100.932297 312.0 107.0485 159.0 109.063904 226.0 111.043198 392.0 111.078201 155.0 113.023697 190.0 113.058998 168.0 115.038597 162.0 116.926697 980.0 121.065201 148.0 123.043404 207.0 123.080299 216.0 125.021599 183.0 125.059998 294.0 127.038498 161.0 135.080399 140.0 137.059402 243.0 137.096497 223.0 139.075195 195.0 149.095306 154.0 151.074203 184.0 161.095398 197.0 163.076294 153.0 163.108505 165.0 165.090393 146.0 175.078293 159.0 175.110992 145.0 179.070694 150.0 179.105698 200.0 189.092697 149.0 245.113495 152.0 315.198212 208.0 359.185211 161.0 465.179901 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350969 PEPMASS=315.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cearoin (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:SoilF3C_neg:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350969 SCANS=29430 59.012901 89.0 112.984703 247.0 123.044098 89.0 199.075607 92.0 200.047195 115.0 201.091995 68.0 203.107407 91.0 212.047195 153.0 215.034393 133.0 218.403107 169.0 218.429504 94.0 227.034698 73.0 227.045807 68.0 227.071106 721.0 227.106903 176.0 227.142502 72.0 228.075104 157.0 229.123093 142.0 243.065598 89.0 243.1017 80.0 245.155807 76.0 254.057693 83.0 255.102707 70.0 255.138107 90.0 256.037811 69.0 257.044891 124.0 259.133606 69.0 271.061005 390.0 271.098114 179.0 271.133514 346.0 271.170013 107.0 272.135101 69.0 273.078613 116.0 273.113586 616.0 273.149689 288.0 273.186401 141.0 274.116699 112.0 282.053497 105.0 283.060303 196.0 285.04071 99.0 299.056091 360.0 299.128906 89.0 299.163391 82.0 300.063293 964.0 301.065613 233.0 315.012787 75.0 315.050293 138.0 315.087189 999.0 315.123901 458.0 315.160492 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350970 PEPMASS=665.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 502.3138 Da; putative annotation: N/A; putative formula: C24H34N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350970 SCANS=29431 55.018101 24.0 57.033699 30.0 59.0131 596.0 68.997398 22.0 71.0131 182.0 72.9925 77.0 73.028801 116.0 81.033997 30.0 83.012901 21.0 85.028999 218.0 85.033897 25.0 86.000397 66.0 87.008202 948.0 87.013702 31.0 89.023903 117.0 97.029404 25.0 99.008499 41.0 99.044701 60.0 101.024101 151.0 103.003304 31.0 103.039497 102.0 111.008698 131.0 113.024101 192.0 119.034698 40.0 125.023804 33.0 127.039803 181.0 129.019302 70.0 143.034607 101.0 145.050507 157.0 161.045197 131.0 163.061203 91.0 169.108307 41.0 169.123199 999.0 185.0457 52.0 187.133896 63.0 203.056198 239.0 215.055603 32.0 233.066605 50.0 245.066803 50.0 289.093597 57.0 319.635895 22.0 333.192108 280.0 339.253113 49.0 403.197296 167.0 469.633087 24.0 477.233398 259.0 503.325409 30.0 509.929688 22.0 581.160828 24.0 647.365112 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350971 PEPMASS=371.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 204.0631 Da; putative annotation: N/A; putative formula: C8H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350971 SCANS=29432 50.6898 33.0 57.033199 41.0 57.0387 30.0 59.012501 161.0 67.544998 35.0 69.448196 60.0 69.452301 145.0 71.012497 89.0 71.4478 33.0 78.957703 124.0 81.033203 441.0 96.777298 98.0 109.027802 63.0 119.048401 184.0 121.027702 38.0 123.034698 65.0 123.043602 955.0 125.022903 39.0 130.0858 64.0 149.024307 42.0 149.059006 116.0 163.038498 148.0 165.054398 587.0 167.033905 69.0 191.0327 57.0 209.045197 80.0 209.080399 224.0 299.292786 35.0 317.32431 32.0 368.874786 34.0 371.096802 999.0 371.135498 143.0 371.180298 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350972 PEPMASS=327.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1726059 - 30.0 eV (delta mass: 132.1519 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:6076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350972 SCANS=29433 57.033401 12.0 59.012699 66.0 71.012703 72.0 73.028198 11.0 75.007599 286.0 81.771004 14.0 81.776199 15.0 85.028397 63.0 87.0075 24.0 89.0233 138.0 97.028297 10.0 99.007599 48.0 101.023201 42.0 111.0075 52.0 113.023201 27.0 126.055 15.0 129.018204 242.0 130.021606 11.0 131.033905 31.0 137.107498 14.0 141.018204 46.0 143.081299 27.0 145.097107 162.0 149.044403 23.0 159.0289 137.0 171.112305 12.0 177.039703 79.0 181.097198 29.0 183.1129 14.0 191.055496 13.0 200.140594 12.0 242.985306 29.0 266.18689 112.0 281.197998 17.0 283.213287 83.0 309.1922 15.0 327.092712 999.0 327.203186 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350973 PEPMASS=462.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 301.226 Da; putative annotation: N/A; putative formula: C17H35NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:65:scan:3484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350973 SCANS=29434 71.014099 282.0 73.029701 39.0 85.030098 110.0 85.238403 18.0 89.025101 27.0 94.981903 20.0 99.009499 26.0 101.025597 289.0 111.009903 20.0 113.025803 136.0 114.591003 21.0 161.044403 152.0 165.520096 22.0 250.995407 21.0 254.213196 75.0 279.814789 20.0 347.110596 22.0 392.730011 20.0 398.257599 21.0 416.213287 41.0 416.265991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350974 PEPMASS=394.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 251.116 Da; putative annotation: N/A; putative formula: C13H17NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ145_neg_1:scan:3405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350974 SCANS=29435 58.005001 19.0 59.012699 12.0 71.049301 90.0 81.033699 33.0 84.020699 15.0 99.044098 999.0 142.026199 69.0 143.034302 93.0 220.061401 26.0 221.519302 19.0 235.085007 24.0 250.108093 18.0 350.206909 16.0 394.151489 13.0 394.196808 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350975 PEPMASS=161.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 27.996 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:24868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350975 SCANS=29436 55.022499 364.0 55.029499 136.0 57.001202 53.0 57.0392 330.0 58.009201 99.0 59.016201 999.0 59.0312 452.0 60.0201 67.0 71.014397 146.0 71.025398 109.0 72.9953 148.0 83.017502 236.0 84.993896 194.0 85.0308 746.0 87.010803 40.0 101.024002 174.0 118.043404 422.0 119.049301 306.0 131.032593 198.0 133.046799 50.0 143.888901 414.0 144.047806 52.0 147.033005 52.0 161.026703 219.0 161.040604 164.0 161.058899 493.0 161.084503 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350976 PEPMASS=293.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350976 SCANS=29437 50.730202 29.0 54.2799 30.0 54.728901 34.0 55.152 31.0 57.033798 118.0 59.0131 60.0 71.013397 231.0 72.9925 116.0 73.029198 56.0 75.008202 47.0 79.956902 76.0 83.013397 56.0 85.029099 999.0 87.0084 916.0 95.013603 50.0 96.274002 35.0 96.9599 368.0 99.008598 41.0 100.987 39.0 101.024002 175.0 111.008698 155.0 113.024399 52.0 117.034203 205.0 135.029495 87.0 139.003601 119.0 142.998093 88.0 145.029602 526.0 147.029907 577.0 157.014099 49.0 171.029694 87.0 173.009094 138.0 199.024704 135.0 205.035995 58.0 215.019608 49.0 220.146606 103.0 221.154205 134.0 236.105606 62.0 248.501801 38.0 261.025513 53.0 293.178406 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350977 PEPMASS=589.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.2358 Da; putative annotation: N/A; putative formula: C22H39O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_133NEG:scan:4392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350977 SCANS=29438 71.014397 31.0 71.016098 11.0 75.008904 23.0 85.030098 181.0 86.033401 30.0 87.009102 24.0 89.025002 11.0 95.014503 92.0 96.017799 15.0 99.009499 72.0 100.012901 13.0 103.004303 21.0 108.022301 15.0 109.030296 428.0 110.033699 113.0 113.025299 426.0 114.028603 65.0 115.004204 27.0 117.019897 24.0 129.020096 29.0 157.015594 10.0 173.461395 11.0 175.026398 76.0 176.029297 16.0 223.063095 12.0 412.228485 17.0 413.230499 41.0 589.264587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350978 PEPMASS=165.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 56.9969 Da; putative annotation: N/A; putative formula: H-1N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:4172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350978 SCANS=29439 61.987999 243.0 64.452499 37.0 64.767998 36.0 65.998299 83.0 66.034599 70.0 79.016998 78.0 80.020798 56.0 87.988197 40.0 89.9254 564.0 90.764397 34.0 91.833603 35.0 91.920898 167.0 94.040802 120.0 95.043999 195.0 108.045197 133.0 115.878799 39.0 119.915398 52.0 119.923897 64.0 122.035698 242.0 122.061096 47.0 123.030502 69.0 123.039101 999.0 124.040199 42.0 135.917801 42.0 138.056396 72.0 141.0495 118.0 142.436005 43.0 145.938293 39.0 150.018204 91.0 151.021194 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350979 PEPMASS=854.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.6132 Da; putative annotation: N/A; putative formula: C39H77N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350979 SCANS=29440 71.012497 94.0 87.0075 14.0 89.023102 347.0 90.026703 30.0 96.959 34.0 101.023201 231.0 102.026604 17.0 113.023399 112.0 114.026703 13.0 119.033997 184.0 120.037399 17.0 131.033798 13.0 143.034195 74.0 149.045395 18.0 161.044907 81.0 179.055405 196.0 281.247406 15.0 303.231689 47.0 309.279694 10.0 337.310486 15.0 365.341614 18.0 646.61438 47.0 673.631775 40.0 674.63678 146.0 724.176025 11.0 786.626587 18.0 794.561096 62.0 808.666382 999.0 816.682983 71.0 818.684082 11.0 854.696411 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350980 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350980 SCANS=29441 58.961899 86.0 59.012299 204.0 62.604801 94.0 80.0028 101.0 112.984497 249.0 120.147797 110.0 137.579697 108.0 153.054398 111.0 158.817398 119.0 164.047195 429.0 165.599899 100.0 166.729401 116.0 179.070602 999.0 182.021301 150.0 197.045197 460.0 219.066299 154.0 293.547394 127.0 327.124512 134.0 341.088104 454.0 359.153107 212.0 425.315002 135.0 521.161072 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350981 PEPMASS=1113.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 934.4044 Da; putative annotation: N/A; putative formula: C43H66O22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350981 SCANS=29442 50.850399 153.0 59.013199 526.0 59.929901 133.0 60.180599 147.0 62.9823 117.0 70.096802 139.0 71.013496 305.0 71.297302 128.0 89.024101 366.0 94.242401 158.0 98.560898 139.0 101.024101 501.0 112.985603 999.0 113.024399 295.0 114.974701 150.0 119.034798 152.0 123.019798 136.0 125.0243 343.0 132.2556 176.0 139.149506 149.0 144.351105 151.0 153.0168 320.0 153.592499 130.0 174.847 145.0 179.056107 190.0 201.263 143.0 203.616898 154.0 243.048706 614.0 249.461395 156.0 268.198914 181.0 319.779114 158.0 367.739899 183.0 400.15509 183.0 418.459503 160.0 491.964386 192.0 501.3685 174.0 959.271912 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350982 PEPMASS=1059.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 718.4165 Da; putative annotation: N/A; putative formula: C38H54N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350982 SCANS=29443 71.019203 180.0 72.311798 68.0 85.028801 349.0 87.012199 114.0 87.048203 117.0 89.025497 245.0 101.024902 125.0 113.022903 598.0 119.036903 505.0 122.346603 58.0 123.044502 135.0 134.865005 51.0 135.970001 808.0 136.863602 537.0 138.863297 133.0 139.005096 612.0 143.040497 106.0 149.042496 120.0 161.047699 75.0 179.056107 999.0 182.1035 64.0 245.113098 59.0 505.359711 54.0 555.382019 96.0 558.998901 71.0 571.368103 47.0 589.382324 122.0 619.381226 30.0 625.42218 46.0 644.400024 67.0 697.437012 47.0 699.421387 62.0 701.429382 70.0 717.416199 91.0 729.392822 245.0 865.431274 90.0 877.422974 127.0 879.446228 276.0 880.419617 177.0 930.486816 88.0 953.484375 45.0 1013.540894 51.0 1014.335327 87.0 1044.472778 45.0 1057.53064 174.0 1058.497803 125.0 1058.540039 149.0 1059.495605 946.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350983 PEPMASS=218.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 84.982 Da; putative annotation: N/A; putative formula: CN3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350983 SCANS=29444 59.012299 126.0 60.015701 56.0 61.9869 240.0 71.012299 284.0 72.015602 84.0 72.991501 94.0 74.023201 32.0 78.957497 67.0 80.9151 55.0 85.028 47.0 89.022903 230.0 90.026398 140.0 92.926598 282.0 96.958702 561.0 96.968399 30.0 97.957901 169.0 97.963402 34.0 97.984497 30.0 98.954498 660.0 98.962502 87.0 99.043503 30.0 101.979202 63.0 102.026703 37.0 110.023399 39.0 113.022697 40.0 113.430199 29.0 114.0261 51.0 115.002296 337.0 115.019203 30.0 116.070503 41.0 117.017899 33.0 133.013 999.0 133.049194 156.0 144.037094 49.0 144.868103 44.0 146.044907 54.0 156.894302 57.0 159.028702 42.0 160.060303 41.0 160.841095 302.0 161.044601 43.0 172.879196 382.0 180.058701 65.0 180.395798 33.0 190.891495 35.0 207.807907 33.0 217.929504 39.0 218.011795 44.0 218.033005 70.0 218.053802 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350984 PEPMASS=688.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 495.4305 Da; putative annotation: N/A; putative formula: C31H53N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350984 SCANS=29445 57.0336 72.0 58.326599 34.0 58.346298 42.0 58.401402 31.0 59.012798 370.0 59.348801 33.0 60.5811 32.0 60.6366 43.0 68.471703 32.0 71.012901 751.0 72.992104 183.0 75.007797 210.0 82.518799 31.0 83.012703 48.0 85.028503 592.0 87.007797 254.0 89.023399 145.0 91.9422 38.0 99.007797 134.0 101.023499 97.0 103.002701 38.0 105.864403 37.0 111.007599 43.0 111.080704 96.0 113.023499 999.0 114.026901 60.0 116.927498 84.0 125.096603 158.0 129.018906 65.0 131.033997 43.0 171.102402 83.0 173.081497 114.0 175.024307 45.0 183.138794 66.0 185.117798 58.0 186.113403 39.0 187.097595 82.0 188.435898 39.0 193.035004 50.0 195.102203 64.0 209.5345 41.0 213.113007 331.0 253.093002 55.0 255.233398 595.0 256.237 74.0 303.510712 67.0 323.157898 34.0 546.13208 33.0 616.994385 33.0 688.465881 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350985 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 168.0787 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350985 SCANS=29446 57.033501 265.0 59.012699 530.0 71.012802 166.0 72.991997 133.0 73.028397 284.0 75.007698 124.0 81.0336 54.0 83.049103 96.0 85.028297 206.0 87.007698 999.0 87.043999 106.0 89.0233 76.0 95.0494 72.0 97.028198 71.0 97.064598 196.0 99.044098 166.0 101.0233 145.0 109.064697 85.0 111.044098 112.0 113.023499 73.0 113.0597 134.0 115.038902 112.0 123.080704 54.0 125.059502 100.0 127.039101 120.0 127.075203 83.0 129.054596 82.0 137.095901 55.0 139.075104 76.0 141.055206 54.0 143.070694 182.0 145.050293 62.0 159.065506 54.0 163.060501 61.0 167.070694 54.0 169.086395 62.0 183.102493 96.0 185.080795 54.0 199.096497 80.0 219.567398 75.0 219.593796 67.0 223.133698 96.0 267.124115 183.0 271.118713 96.0 273.133392 91.0 285.134491 73.0 287.14859 54.0 331.100586 161.0 331.139313 336.0 331.177002 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350986 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 2.0157 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:4394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350986 SCANS=29447 56.1548 82.0 57.368 78.0 57.863899 92.0 59.013699 207.0 61.129501 80.0 71.013802 195.0 71.973602 89.0 74.272003 84.0 83.826797 101.0 89.0243 308.0 101.024399 178.0 131.034805 158.0 147.877197 95.0 147.898895 132.0 147.906097 200.0 147.913498 278.0 147.9216 278.0 147.928802 243.0 147.9366 163.0 147.944107 107.0 151.061203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350987 PEPMASS=751.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 590.4916 Da; putative annotation: N/A; putative formula: C37H66O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:6498 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350987 SCANS=29448 53.187302 43.0 59.0126 274.0 66.894203 40.0 71.010597 42.0 71.012497 239.0 73.028297 54.0 78.957703 193.0 79.956001 71.0 80.963799 117.0 83.012604 89.0 85.028198 111.0 86.374199 39.0 89.023003 213.0 91.618896 44.0 96.968498 47.0 97.028297 42.0 101.023102 237.0 112.039001 66.0 113.023102 152.0 125.096199 46.0 131.0336 49.0 141.622299 40.0 142.049698 69.0 154.049606 127.0 157.844498 45.0 161.0439 95.0 194.383499 39.0 205.070602 285.0 216.117401 60.0 216.128403 111.0 238.891006 74.0 241.216904 51.0 255.231796 87.0 259.39679 43.0 281.246704 42.0 284.596893 62.0 323.330811 69.0 324.848297 41.0 339.608887 42.0 351.318512 44.0 361.239899 73.0 364.251099 53.0 378.266907 502.0 424.377991 99.0 433.142303 43.0 510.182587 57.0 578.069702 41.0 751.537598 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350988 PEPMASS=355.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350988 SCANS=29449 50.802299 18.0 52.3549 17.0 55.017601 25.0 57.033001 40.0 59.009602 21.0 59.012501 517.0 69.033203 26.0 69.6688 58.0 69.672897 39.0 71.012497 287.0 72.991798 84.0 73.028 72.0 75.002998 34.0 75.007401 999.0 75.772003 17.0 78.957497 80.0 81.033203 23.0 83.012703 103.0 83.048698 26.0 85.028 149.0 87.0075 95.0 87.043503 37.0 89.023102 131.0 93.033203 22.0 95.048897 38.0 96.777901 30.0 96.9683 34.0 99.007301 22.0 101.023102 204.0 111.007301 161.0 113.022903 121.0 115.038101 19.0 119.033203 73.0 125.022598 23.0 131.033295 82.0 143.0336 34.0 163.059906 29.0 175.059601 57.0 176.662094 22.0 179.055603 39.0 205.071198 48.0 208.975906 17.0 225.199799 21.0 247.080795 34.0 261.060608 25.0 317.62439 20.0 337.113403 44.0 355.085907 106.0 355.12439 943.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350989 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 138.0087 Da; putative annotation: N/A; putative formula: C3H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350989 SCANS=29450 57.033401 41.0 59.012699 429.0 71.012604 245.0 73.028198 94.0 73.095398 30.0 78.945198 25.0 83.013298 31.0 85.028 128.0 87.007301 374.0 89.023102 204.0 95.012703 49.0 96.958504 999.0 97.028603 81.0 101.022797 153.0 113.022598 315.0 126.903397 43.0 129.017807 121.0 131.032394 77.0 141.017105 97.0 159.027802 34.0 191.055695 55.0 221.066101 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350990 PEPMASS=189.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 45.995 Da; putative annotation: N/A; putative formula: C3H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350990 SCANS=29451 44.996601 86.0 59.011501 200.0 61.989101 100.0 83.045898 100.0 117.042702 200.0 123.005501 86.0 143.022095 100.0 144.895493 86.0 145.039307 999.0 147.062195 86.0 147.459595 86.0 147.9823 86.0 149.435593 86.0 150.418198 86.0 160.017502 86.0 161.032394 86.0 189.032303 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350991 PEPMASS=351.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 188.0683 Da; putative annotation: N/A; putative formula: C8H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350991 SCANS=29452 57.033699 138.0 57.355499 53.0 59.012901 430.0 59.722099 61.0 71.012901 206.0 72.992203 228.0 73.028297 401.0 75.007698 282.0 83.012901 429.0 83.0495 125.0 85.028503 363.0 87.007896 259.0 87.044197 108.0 89.023804 92.0 95.176598 59.0 97.028702 105.0 99.007797 135.0 99.044098 177.0 101.023697 177.0 109.028603 63.0 111.044197 128.0 113.023499 155.0 115.039299 105.0 124.039597 100.0 125.023697 100.0 125.059898 102.0 125.335899 63.0 127.039703 118.0 129.055206 135.0 138.055405 83.0 139.039307 72.0 139.076202 65.0 145.050293 57.0 147.065506 134.0 151.075104 72.0 154.252701 67.0 221.254196 216.0 221.280807 106.0 246.114105 65.0 263.104187 68.0 275.104309 71.0 289.11969 142.0 303.137695 73.0 307.128815 190.0 307.166595 74.0 313.131897 66.0 333.113495 134.0 333.153503 82.0 351.11969 999.0 351.171997 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350992 PEPMASS=293.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z)-3-[4-(Dimethylamino)benzylidene]-1,3-dihydro-2H-indol-2-one (delta mass: 30.0478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:53_b2t4_double_KO:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350992 SCANS=29453 50.560101 42.0 60.5508 45.0 62.5056 37.0 62.8461 46.0 96.9589 62.0 99.2593 46.0 113.980003 33.0 136.566696 42.0 137.2789 39.0 193.6474 45.0 209.071106 171.0 209.388306 37.0 214.205307 38.0 218.997192 72.0 234.081207 43.0 246.992493 78.0 249.103104 263.0 263.118805 93.0 267.920502 38.0 278.142609 999.0 293.167694 508.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350993 PEPMASS=391.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 198.0297 Da; putative annotation: N/A; putative formula: C5H11O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350993 SCANS=29454 55.017502 33.0 57.033199 57.0 59.009998 23.0 59.0126 276.0 71.008499 29.0 71.012497 697.0 72.991898 116.0 73.028 46.0 75.007401 83.0 83.012398 40.0 85.028099 475.0 87.007401 316.0 89.022797 39.0 95.012497 103.0 99.007301 109.0 103.002296 61.0 111.004997 145.0 112.015404 201.0 112.986801 21.0 113.022797 371.0 115.002602 141.0 134.026001 49.0 134.036194 999.0 135.043701 101.0 136.983902 39.0 139.000198 191.0 147.044495 25.0 149.047607 40.0 149.059799 744.0 159.029404 35.0 165.053802 21.0 166.995697 70.0 175.024399 51.0 178.026306 144.0 178.996002 34.0 188.008698 28.0 192.042099 61.0 193.050201 254.0 200.008499 289.0 201.065201 26.0 215.0327 135.0 216.088501 98.0 233.043106 107.0 244.084 62.0 275.056213 27.0 309.549713 22.0 315.276611 23.0 361.033112 22.0 391.064514 885.0 391.143494 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350994 PEPMASS=1349.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 1008.2901 Da; putative annotation: N/A; putative formula: C53H32N22S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350994 SCANS=29455 95.012398 47.0 96.958504 24.0 97.027901 58.0 99.007301 42.0 101.023003 697.0 113.014801 24.0 113.023003 757.0 113.031097 29.0 119.025002 28.0 119.033501 445.0 119.041702 29.0 123.007301 29.0 125.023102 481.0 131.0336 138.0 139.038895 29.0 141.018204 26.0 143.033798 185.0 149.044205 59.0 161.044403 466.0 162.047501 27.0 167.033493 28.0 179.054993 999.0 180.058899 29.0 185.045105 25.0 197.043701 22.0 221.065903 632.0 245.066299 22.0 263.076904 132.0 281.088593 41.0 323.097809 78.0 341.108093 122.0 365.108612 31.0 383.118713 599.0 384.125793 36.0 407.118988 34.0 425.128906 31.0 443.140594 39.0 485.151489 41.0 503.161102 32.0 527.161072 43.0 545.171997 427.0 546.1745 50.0 707.224792 282.0 708.22583 28.0 736.874817 26.0 809.254578 25.0 869.27832 202.0 1031.333618 161.0 1193.381714 82.0 1313.424072 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350995 PEPMASS=216.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 78.9632 Da; putative annotation: N/A; putative formula: H2NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:6_Lab_33_A5M_Neg_MS2_1_28_07_2021:scan:937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350995 SCANS=29456 63.963501 143.0 74.028801 143.0 79.693398 143.0 79.955002 143.0 79.956802 428.0 79.958702 285.0 80.054497 143.0 120.042999 143.0 121.052498 285.0 123.890297 143.0 123.983398 143.0 124.074303 143.0 124.078903 143.0 124.083397 143.0 136.075607 143.0 136.078003 285.0 136.080399 285.0 136.085098 143.0 137.048599 143.0 137.063004 143.0 144.431198 143.0 144.454498 143.0 152.069107 143.0 152.070297 143.0 153.415894 143.0 170.018997 143.0 200.000504 143.0 201.010498 428.0 201.011902 428.0 201.016205 143.0 216.021393 143.0 216.027405 143.0 216.031906 999.0 216.034897 428.0 216.037903 285.0 216.042404 143.0 216.389008 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350996 PEPMASS=898.699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 737.6532 Da; putative annotation: N/A; putative formula: C45H87NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350996 SCANS=29457 71.012802 599.0 72.991997 18.0 73.028397 18.0 78.958099 29.0 83.012802 21.0 85.028603 43.0 87.007896 29.0 88.039299 17.0 89.023499 999.0 95.0131 26.0 96.7313 10.0 101.023598 720.0 113.023697 298.0 119.034401 348.0 131.034393 42.0 143.034607 65.0 149.045197 34.0 152.996002 59.0 161.045105 41.0 179.055695 63.0 239.238495 48.0 280.263702 73.0 281.248291 19.0 308.258911 15.0 308.295197 34.0 309.279388 19.0 335.333313 20.0 363.324493 79.0 363.366699 50.0 365.343201 37.0 381.336792 17.0 391.360504 16.0 393.373413 57.0 406.369202 24.0 409.368286 52.0 434.400085 77.0 492.347198 11.0 644.639771 10.0 672.631409 504.0 690.641907 120.0 852.687073 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350997 PEPMASS=705.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 176.0727 Da; putative annotation: N/A; putative formula: C5H12N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G9_RG9_01_3012:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350997 SCANS=29458 83.710899 82.0 111.047203 105.0 134.036301 98.0 135.046494 44.0 161.057205 69.0 173.042404 999.0 175.039597 76.0 179.047501 65.0 193.050598 374.0 205.046997 78.0 217.042206 37.0 337.088287 65.0 355.104095 115.0 367.107605 25.0 529.134521 62.0 543.15448 37.0 669.27832 33.0 705.189575 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350998 PEPMASS=723.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 544.3253 Da; putative annotation: N/A; putative formula: C23H45N8O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:9269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350998 SCANS=29459 52.902302 82.0 59.012798 204.0 60.9655 82.0 71.012802 169.0 89.023598 318.0 101.0233 240.0 107.261497 93.0 107.597603 97.0 110.9655 96.0 113.023102 118.0 120.345299 98.0 125.023201 86.0 138.897705 90.0 143.033707 117.0 144.250305 99.0 149.317398 94.0 154.986801 78.0 161.0448 101.0 220.344894 107.0 235.082306 174.0 279.232788 999.0 303.505005 113.0 374.713715 103.0 397.134491 936.0 415.145599 193.0 449.7323 109.0 517.483521 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017350999 PEPMASS=750.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 571.4814 Da; putative annotation: N/A; putative formula: C33H65NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:6365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017350999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017350999 SCANS=29460 56.726101 138.0 59.013901 544.0 59.175701 161.0 71.013901 334.0 89.024597 527.0 101.024101 338.0 119.035004 236.0 157.453705 146.0 164.831299 158.0 179.056198 174.0 181.274002 155.0 253.217102 658.0 312.255005 999.0 524.472778 171.0 536.870117 148.0 657.743713 164.0 704.533386 538.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351000 PEPMASS=244.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 95.9182 Da; putative annotation: N/A; putative formula: S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351000 SCANS=29461 59.012402 653.0 68.356003 29.0 71.010597 11.0 71.012398 243.0 72.9916 14.0 73.028 14.0 78.957603 62.0 83.012398 43.0 85.028198 26.0 89.023003 684.0 92.926697 147.0 94.923698 109.0 96.958801 397.0 97.958199 78.0 101.023102 999.0 102.955597 143.0 113.0233 60.0 119.033897 765.0 125.009697 42.0 128.891098 600.0 130.888306 115.0 131.034103 60.0 143.034103 16.0 149.0448 112.0 152.994995 230.0 155.045303 16.0 159.113098 41.0 169.030502 15.0 171.005707 93.0 173.103607 14.0 176.899994 969.0 186.928802 150.0 201.1241 17.0 209.066406 33.0 245.042801 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351001 PEPMASS=270.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phomalone (delta mass: 17.0271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060050:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351001 SCANS=29462 102.181198 16.0 107.142998 26.0 109.099701 11.0 127.082199 164.0 128.013107 834.0 129.091904 35.0 141.072906 268.0 142.136597 21.0 145.006607 453.0 146.024307 62.0 169.127502 22.0 191.222504 14.0 193.193695 10.0 194.162094 13.0 207.127808 54.0 208.152695 21.0 209.240005 13.0 211.158707 10.0 225.136703 85.0 226.154099 208.0 227.1875 67.0 237.113602 26.0 238.104401 22.0 243.180893 11.0 251.1707 280.0 252.101105 999.0 253.117599 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351002 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304975 Harmane (delta mass: 38.4229 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S061:scan:8202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351002 SCANS=29463 137.026596 80.0 141.0168 134.0 163.037903 29.0 165.059998 117.0 178.0914 349.0 180.066895 999.0 181.0672 153.0 182.048798 31.0 209.054596 131.0 215.090302 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351003 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Naphthoxyacetic acid (delta mass: 122.0794 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351003 SCANS=29464 56.912201 26.0 57.473 22.0 59.012798 197.0 70.620697 23.0 71.012901 126.0 75.442101 24.0 79.507401 26.0 82.933502 26.0 87.007797 29.0 89.023499 84.0 101.023697 100.0 113.023598 212.0 115.0756 999.0 119.034203 41.0 129.091293 819.0 139.075607 151.0 143.034393 28.0 157.086197 183.0 161.044601 55.0 169.086395 33.0 187.097702 46.0 211.097702 33.0 220.854202 35.0 323.259491 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351004 PEPMASS=325.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 132.0944 Da; putative annotation: Thymol; LC-tDDA; CE20; putative formula: C10H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351004 SCANS=29465 53.282501 694.0 53.497898 703.0 106.104599 999.0 120.603996 944.0 121.917999 940.0 144.176102 898.0 168.501602 925.0 242.566406 879.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351005 PEPMASS=901.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 720.4069 Da; putative annotation: N/A; putative formula: C36H52N10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351005 SCANS=29466 71.012604 175.0 73.028297 22.0 85.028099 48.0 87.007401 29.0 87.6493 14.0 89.023102 232.0 93.685799 16.0 97.0065 26.0 98.4189 16.0 101.023201 241.0 101.507896 17.0 103.038902 34.0 113.0233 116.0 119.033699 147.0 120.421303 13.0 125.478203 14.0 131.033905 39.0 143.033905 94.0 147.775696 17.0 161.045197 41.0 163.060593 52.0 179.054504 35.0 205.071198 80.0 258.678497 13.0 351.678406 13.0 439.869507 18.0 593.372192 18.0 755.424072 187.0 901.481384 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351006 PEPMASS=545.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 352.1379 Da; putative annotation: N/A; putative formula: C15H28O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351006 SCANS=29467 59.011902 240.0 68.000504 152.0 71.012199 166.0 72.991203 157.0 73.027802 264.0 80.706299 139.0 83.012398 126.0 85.027702 226.0 85.275703 111.0 85.289803 125.0 94.544296 108.0 113.023003 864.0 131.0336 242.0 168.565796 132.0 173.045197 140.0 175.023499 151.0 195.976395 127.0 207.050201 303.0 242.274704 134.0 249.061996 999.0 416.816895 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351007 PEPMASS=389.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351007 SCANS=29468 57.033699 128.0 59.012798 461.0 69.0336 140.0 71.012901 208.0 72.992104 406.0 73.028603 366.0 75.007698 311.0 81.033699 115.0 83.012703 102.0 83.049301 105.0 85.028397 367.0 87.007797 433.0 87.044098 119.0 89.023102 89.0 95.049301 84.0 97.028603 198.0 99.044296 183.0 101.023697 237.0 107.0495 104.0 111.044296 156.0 113.024002 124.0 113.059303 148.0 115.039101 203.0 121.065399 105.0 123.044296 164.0 124.039299 86.0 125.023903 116.0 125.059898 169.0 127.039398 208.0 135.080994 87.0 137.060303 158.0 139.039093 105.0 141.054993 159.0 149.060898 99.0 151.075806 120.0 153.055298 82.0 162.838699 98.0 163.075806 111.0 169.0504 86.0 179.070908 107.0 181.049698 105.0 183.0672 89.0 213.076096 102.0 225.696304 108.0 345.15329 85.0 353.125702 254.0 371.133911 105.0 389.096985 78.0 389.14209 999.0 389.191101 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351008 PEPMASS=782.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 603.7753 Da; putative annotation: N/A; putative formula: C19H8O3S10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_PLANK_NEG:scan:7307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351008 SCANS=29469 51.090801 48.0 59.013802 626.0 61.5802 58.0 71.013901 372.0 89.024498 692.0 101.0243 376.0 102.956802 777.0 111.161201 64.0 112.985397 500.0 113.024498 240.0 119.035004 381.0 131.035202 59.0 149.046097 67.0 155.968201 52.0 170.944107 219.0 179.056793 150.0 180.973907 170.0 238.9319 492.0 248.960693 259.0 253.2173 282.0 253.253799 208.0 261.189789 55.0 281.249115 139.0 287.089203 66.0 299.259186 149.0 306.918915 404.0 354.301086 973.0 374.906891 69.0 447.944305 54.0 584.523926 158.0 746.581482 999.0 782.543579 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351009 PEPMASS=337.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 174.0512 Da; putative annotation: N/A; putative formula: C4H2N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351009 SCANS=29470 55.0177 11.0 57.034801 143.0 59.014301 513.0 71.014297 57.0 73.029297 194.0 85.0298 21.0 88.041199 71.0 89.023201 185.0 94.979599 74.0 101.023697 463.0 103.040497 100.0 111.044098 167.0 119.035599 49.0 125.022102 42.0 145.009995 73.0 147.067001 82.0 163.061096 48.0 191.061798 104.0 247.084305 83.0 337.113586 999.0 337.155914 250.0 337.18869 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351010 PEPMASS=677.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of hirsutanone (delta mass: 350.0848 Da; putative annotation: N/A; putative formula: C13H18O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351010 SCANS=29471 50.592701 89.0 51.720901 106.0 53.800598 83.0 59.013 396.0 60.719601 108.0 64.061302 100.0 64.093803 125.0 71.0131 156.0 79.073601 120.0 83.049599 999.0 87.554298 101.0 89.024101 173.0 96.351799 96.0 96.500397 104.0 96.812202 103.0 100.352798 105.0 104.532204 106.0 112.985603 167.0 116.785797 128.0 121.029297 155.0 125.0243 138.0 140.032104 134.0 161.885605 128.0 164.020798 115.0 172.567398 120.0 189.091797 202.0 205.087097 143.0 217.013397 141.0 227.069397 394.0 233.045898 184.0 244.012604 126.0 247.024597 200.0 277.151611 130.0 300.999298 161.0 323.254211 134.0 327.124786 146.0 349.106415 339.0 372.35199 141.0 376.606201 138.0 527.157104 208.0 607.685913 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351011 PEPMASS=389.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 47.9302 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351011 SCANS=29472 89.023499 398.0 90.027298 55.0 91.027802 145.0 101.023499 166.0 113.023499 127.0 119.034203 191.0 121.037804 66.0 133.343597 48.0 143.034393 72.0 161.045197 55.0 179.055206 239.0 180.058701 82.0 181.060303 162.0 215.410706 107.0 237.090698 999.0 341.110809 57.0 343.1138 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351012 PEPMASS=1846.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1505.772 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A2_BA2_01_3244:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351012 SCANS=29473 83.016296 21.0 85.027802 15.0 87.008301 15.0 89.025902 49.0 95.014198 17.0 99.011002 14.0 101.0243 135.0 111.042503 16.0 113.022797 260.0 119.0354 128.0 125.023804 88.0 131.035004 67.0 141.053207 29.0 143.0336 61.0 153.056503 37.0 159.027893 73.0 161.045197 301.0 163.063004 20.0 179.053696 162.0 203.050003 32.0 205.068207 22.0 221.066803 60.0 235.074097 22.0 245.071503 20.0 263.077911 65.0 264.080597 23.0 305.093994 49.0 323.099396 141.0 355.228485 18.0 373.242615 18.0 468.866211 14.0 533.310913 112.0 534.311523 23.0 677.373474 30.0 695.376709 69.0 737.38031 39.0 839.413818 154.0 840.413513 45.0 841.411072 17.0 857.419495 236.0 858.416687 108.0 859.450623 18.0 899.431824 999.0 900.436829 404.0 901.436218 79.0 902.425781 17.0 945.440002 239.0 946.42981 62.0 946.455872 58.0 947.426086 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351013 PEPMASS=289.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEPROPIONIC ACID (delta mass: 101.0477 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-4_neg:scan:7479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351013 SCANS=29474 103.054802 78.0 125.876999 114.0 142.071198 61.0 160.076294 999.0 160.843002 743.0 164.830505 131.0 188.072998 140.0 245.129105 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351014 PEPMASS=311.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 150.9065 Da; putative annotation: N/A; putative formula: H-2N3OPS2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank03_neg:scan:4485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351014 SCANS=29475 51.498402 40.0 53.2631 39.0 59.013302 375.0 60.016701 136.0 66.819397 45.0 71.013496 999.0 72.016899 542.0 73.029099 368.0 73.653603 43.0 74.0326 173.0 83.013702 63.0 84.016998 54.0 85.029297 348.0 86.032799 295.0 89.024399 55.0 91.374001 42.0 94.651398 40.0 95.013802 45.0 96.017097 66.0 98.032997 47.0 99.008797 129.0 100.0121 162.0 101.024498 453.0 102.027702 563.0 104.702499 45.0 113.0243 369.0 114.027702 555.0 119.335297 54.0 120.901199 723.0 121.904503 109.0 160.033203 111.0 161.045593 91.0 162.048996 235.0 178.035904 42.0 180.104996 46.0 220.455093 43.0 312.172089 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351015 PEPMASS=293.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.40.HWS3_neg:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351015 SCANS=29476 77.039597 177.0 119.033302 92.0 121.029404 999.0 133.037994 219.0 136.076401 352.0 137.080704 129.0 148.063599 139.0 232.108597 183.0 251.106506 120.0 293.125 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351016 PEPMASS=343.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 164.0686 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351016 SCANS=29477 71.013199 265.0 71.017799 11.0 73.028801 28.0 83.0131 14.0 85.028702 56.0 87.008102 17.0 89.023598 342.0 95.013 21.0 101.023598 244.0 113.023499 153.0 119.034103 126.0 131.034103 20.0 135.065308 151.0 143.033997 35.0 149.044693 13.0 161.044601 82.0 173.549194 17.0 179.055206 112.0 297.117889 999.0 297.148895 18.0 298.121307 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351017 PEPMASS=747.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 596.2248 Da; putative annotation: N/A; putative formula: C31H35N8O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:9300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351017 SCANS=29478 52.439899 48.0 53.634399 60.0 59.013302 649.0 69.2379 49.0 70.268501 53.0 71.013496 397.0 76.487602 72.0 81.655403 62.0 85.029198 70.0 87.806999 64.0 89.0242 908.0 93.376701 66.0 101.021599 58.0 101.0242 352.0 103.596901 56.0 105.326599 68.0 111.139099 65.0 113.024597 266.0 115.804199 65.0 119.035004 202.0 122.768402 79.0 123.1782 59.0 133.045303 65.0 148.351196 63.0 150.031906 126.0 165.055801 324.0 166.059097 87.0 169.446594 69.0 195.066498 116.0 197.901505 72.0 207.571198 76.0 216.3741 67.0 233.557297 62.0 300.998993 999.0 328.688812 69.0 340.23941 77.0 443.536713 71.0 454.664795 67.0 473.018188 81.0 475.829407 76.0 573.753174 69.0 608.889587 80.0 645.422119 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351018 PEPMASS=1923.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 1582.8075 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8450:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351018 SCANS=29479 71.016296 49.0 89.024696 193.0 97.030602 52.0 99.0103 40.0 101.023102 184.0 111.010101 33.0 113.023903 252.0 114.027802 51.0 119.0364 71.0 125.027802 72.0 131.034607 191.0 143.035599 133.0 161.044907 302.0 162.043503 63.0 179.054703 255.0 205.0345 36.0 205.069199 62.0 221.067993 387.0 222.073105 50.0 263.073303 41.0 305.0849 73.0 305.635315 42.0 306.082489 43.0 323.10199 72.0 441.340607 270.0 442.329193 35.0 485.148804 34.0 585.379517 39.0 603.389221 138.0 604.393188 69.0 629.161926 40.0 641.989014 39.0 747.403076 79.0 748.408508 82.0 765.42627 39.0 766.460327 74.0 795.459717 47.0 927.497986 51.0 957.502197 69.0 1119.567505 58.0 1120.575317 98.0 1121.561523 42.0 1217.542847 56.0 1218.511353 36.0 1251.582397 39.0 1281.613525 999.0 1282.616455 425.0 1283.619629 278.0 1284.615112 41.0 1285.64917 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351019 PEPMASS=713.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 534.3075 Da; putative annotation: N/A; putative formula: C25H47N2O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351019 SCANS=29480 56.242401 48.0 56.6077 44.0 59.012798 213.0 60.918098 47.0 61.987499 63.0 64.346497 46.0 65.0149 57.0 65.033997 50.0 66.414101 48.0 67.751099 53.0 67.772003 56.0 70.686897 56.0 71.012901 171.0 73.706497 44.0 73.770302 49.0 73.7938 49.0 74.469101 47.0 75.150398 51.0 77.1101 56.0 87.007698 75.0 89.023399 217.0 91.254501 52.0 101.023399 291.0 103.071503 55.0 109.4104 47.0 112.984703 85.0 113.023399 115.0 113.559799 50.0 118.187897 48.0 119.056396 52.0 124.719002 50.0 125.023201 79.0 134.046707 116.0 155.106796 59.0 157.904404 47.0 161.044907 66.0 235.081696 115.0 269.212585 999.0 270.21579 176.0 303.507599 128.0 320.766907 47.0 341.147797 50.0 397.135498 359.0 398.138306 93.0 415.146393 147.0 466.922791 52.0 605.844177 49.0 620.199524 51.0 623.228821 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351020 PEPMASS=278.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 101.7893 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089688:DOM_Interlab_LCMS_Lab13_A5M_Neg_MS2_rep3_raw:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351020 SCANS=29481 59.0135 152.0 69.034203 48.0 71.013496 138.0 72.992699 71.0 73.029297 97.0 75.0084 94.0 78.918602 135.0 79.957001 62.0 83.013603 68.0 85.029198 101.0 87.0084 999.0 87.044998 62.0 88.818703 53.0 89.024101 107.0 90.845398 63.0 92.927696 334.0 94.924698 365.0 96.960098 62.0 97.029099 109.0 97.446198 57.0 98.633202 50.0 99.008499 98.0 101.0242 63.0 108.894699 50.0 111.008202 56.0 123.044403 72.0 129.018707 138.0 136.876999 179.0 143.034302 92.0 146.097305 57.0 152.035004 45.0 159.029602 66.0 167.034805 51.0 167.254196 59.0 168.723297 46.0 173.371201 356.0 189.039703 63.0 191.082397 63.0 221.065704 71.0 227.341507 66.0 279.071106 132.0 279.108185 312.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351021 PEPMASS=428.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 246.1581 Da; putative annotation: N/A; putative formula: C11H22N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:8994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351021 SCANS=29482 89.029701 28.0 98.0271 103.0 116.036003 32.0 125.872398 50.0 130.086395 281.0 138.093002 12.0 168.085495 26.0 182.083694 53.0 185.170197 40.0 195.108902 28.0 229.158295 105.0 256.201599 16.0 366.151215 19.0 366.175507 57.0 366.243011 19.0 370.197815 76.0 384.214905 233.0 390.23291 29.0 390.253204 78.0 410.232391 999.0 428.172913 103.0 428.211914 195.0 428.238892 226.0 428.264099 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351022 PEPMASS=383.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 44.1447 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_2-neg_2ndbatch:scan:6233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351022 SCANS=29483 201.075104 12.0 241.257202 12.0 293.108093 13.0 301.329193 18.0 321.334198 999.0 322.417786 46.0 323.447388 12.0 337.302887 17.0 338.134491 17.0 339.162903 100.0 340.12619 28.0 341.186096 10.0 362.109009 10.0 365.328613 383.0 366.285889 41.0 367.331604 11.0 382.430115 31.0 383.403107 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351023 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C11:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351023 SCANS=29484 51.429401 62.0 57.033699 72.0 59.013 999.0 71.013199 98.0 72.992302 127.0 73.028801 100.0 75.008202 178.0 78.532204 76.0 78.918297 164.0 83.013496 91.0 83.049797 192.0 85.0289 184.0 87.044701 173.0 88.872803 70.0 89.764801 65.0 89.981796 74.0 97.029099 136.0 97.065498 76.0 99.008698 247.0 99.0448 150.0 99.925499 190.0 111.044502 110.0 115.0401 112.0 116.928703 282.0 118.180496 70.0 128.567093 77.0 129.055893 93.0 139.076401 294.0 139.112793 172.0 141.091904 137.0 145.087097 143.0 156.960007 229.0 167.929901 187.0 183.066193 202.0 183.103104 110.0 185.082397 142.0 197.622299 68.0 210.073502 72.0 214.220398 77.0 217.070099 74.0 227.091705 115.0 245.103699 213.0 245.139694 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351024 PEPMASS=691.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 188.0497 Da; putative annotation: N/A; putative formula: C10H9N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_7_HILICneg:scan:12328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351024 SCANS=29485 59.014 126.0 71.014 68.0 73.029602 20.0 76.803802 40.0 85.010101 41.0 85.029602 48.0 87.009003 12.0 89.024597 71.0 95.013802 16.0 97.029701 30.0 101.024399 86.0 113.024498 149.0 115.020798 24.0 119.034599 40.0 125.024399 49.0 127.020699 39.0 143.035095 35.0 145.031799 30.0 157.031906 41.0 161.0457 21.0 169.031403 54.0 179.056503 33.0 187.041702 43.0 205.052795 82.0 221.066406 63.0 229.054901 17.0 247.063904 42.0 289.075287 36.0 331.082001 17.0 349.098999 20.0 367.106415 10.0 409.116699 47.0 511.144104 10.0 529.158875 19.0 631.189209 54.0 691.210815 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351025 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 196.1377 Da; putative annotation: N/A; putative formula: C12H21P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060100:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351025 SCANS=29486 95.707603 23.0 102.901001 24.0 104.796501 25.0 107.502899 22.0 112.738701 20.0 113.024101 37.0 116.0467 20.0 128.998795 20.0 131.398499 21.0 131.416901 24.0 131.4543 42.0 131.462799 28.0 131.475906 39.0 131.488602 99.0 131.494598 97.0 131.501404 123.0 131.5112 39.0 131.520004 46.0 131.523605 20.0 131.531204 24.0 131.551895 26.0 138.8564 20.0 140.090897 20.0 140.939804 21.0 161.045395 34.0 174.069397 23.0 182.619904 21.0 183.038101 23.0 187.324493 21.0 193.0504 102.0 198.706497 32.0 204.957901 23.0 205.679901 21.0 206.395294 21.0 209.117599 23.0 220.540695 22.0 227.128494 154.0 228.131393 26.0 251.715897 20.0 264.06601 37.0 279.208099 25.0 281.138489 56.0 297.996002 21.0 311.149597 27.0 329.159393 139.0 330.162109 25.0 341.102295 98.0 361.115509 23.0 371.170288 999.0 372.173889 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351026 PEPMASS=280.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 131.9395 Da; putative annotation: N/A; putative formula: C2HN2O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351026 SCANS=29487 59.012402 107.0 71.009102 22.0 71.012497 976.0 71.016502 26.0 71.292603 14.0 72.991699 16.0 73.027802 204.0 85.028397 241.0 87.006897 18.0 89.0233 372.0 92.661797 19.0 100.038803 19.0 101.023499 491.0 113.023201 133.0 116.070198 34.0 126.580101 16.0 131.033997 175.0 150.947296 23.0 151.024704 999.0 166.924805 21.0 203.055603 36.0 234.977997 65.0 280.23819 38.0 281.246399 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351027 PEPMASS=851.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 672.4267 Da; putative annotation: N/A; putative formula: C38H61N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:5195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351027 SCANS=29488 59.012402 999.0 59.014999 11.0 61.9869 33.0 67.269897 24.0 71.012398 147.0 73.028 32.0 83.012497 106.0 85.023201 11.0 85.028099 126.0 85.271797 14.0 85.276802 16.0 87.007401 33.0 89.023003 31.0 92.659401 29.0 95.012497 39.0 97.028099 64.0 99.007401 44.0 101.023102 230.0 111.0075 55.0 111.043602 11.0 113.023201 373.0 119.033997 12.0 125.0233 148.0 131.033905 365.0 143.033798 141.0 161.044907 43.0 173.044601 75.0 217.071106 12.0 275.077698 35.0 471.346893 10.0 473.366089 178.0 517.35553 99.0 569.386597 16.0 605.308105 15.0 605.408813 698.0 647.41803 62.0 671.420593 85.0 701.429077 11.0 713.430725 67.0 731.440308 31.0 749.45282 198.0 767.460815 402.0 767.601379 13.0 809.474182 294.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351028 PEPMASS=311.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 148.1261 Da; putative annotation: N/A; putative formula: C11H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D11:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351028 SCANS=29489 57.033901 214.0 58.9669 170.0 59.013401 459.0 64.979401 157.0 66.224899 156.0 67.763603 176.0 71.013603 430.0 73.0289 346.0 78.735199 209.0 85.029404 289.0 99.008904 211.0 99.045097 225.0 100.976898 169.0 101.024597 855.0 113.024597 222.0 115.0774 206.0 123.508598 194.0 125.097801 200.0 129.755798 204.0 147.113495 194.0 226.086395 217.0 291.181305 999.0 311.189514 940.0 311.222107 311.0 311.297791 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351029 PEPMASS=853.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 704.3623 Da; putative annotation: N/A; putative formula: C48H52N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E8_623:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351029 SCANS=29490 50.013 144.0 59.0131 999.0 61.496899 156.0 62.2677 146.0 71.013199 647.0 71.137901 175.0 73.028999 181.0 73.422997 168.0 89.024002 565.0 91.892899 204.0 101.0243 570.0 113.0242 508.0 114.620697 171.0 119.034698 341.0 131.034607 197.0 153.597 167.0 154.432907 176.0 177.266296 159.0 185.641403 185.0 221.064896 249.0 274.762787 224.0 352.869904 269.0 537.101074 195.0 833.394287 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351030 PEPMASS=290.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 123.04 Da; putative annotation: N/A; putative formula: CHN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_B2:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351030 SCANS=29491 51.199799 78.0 51.963001 66.0 52.448299 63.0 58.0634 75.0 62.936699 73.0 72.507202 78.0 93.249603 91.0 109.029404 339.0 110.032799 273.0 123.045303 91.0 124.0485 126.0 125.024399 164.0 126.028 141.0 137.0242 88.0 138.028107 112.0 139.639008 88.0 149.024002 106.0 151.039093 138.0 152.043396 120.0 166.451096 88.0 177.229706 80.0 180.039703 85.0 188.044098 144.0 196.8703 105.0 203.066498 105.0 204.074997 274.0 205.050201 116.0 206.053696 211.0 222.737198 89.0 246.085403 572.0 290.075592 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351031 PEPMASS=343.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 199.1785 Da; putative annotation: N/A; putative formula: C9H21N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351031 SCANS=29492 59.0131 36.0 61.987499 13.0 66.034302 21.0 71.013199 22.0 73.0289 12.0 73.301804 11.0 83.050102 12.0 85.029297 15.0 90.933601 11.0 92.043701 45.0 99.925903 14.0 101.058296 16.0 114.044098 29.0 115.028702 12.0 115.064598 19.0 116.059799 999.0 116.983597 12.0 117.063103 42.0 126.040604 63.0 130.0728 448.0 131.076599 13.0 141.373001 11.0 144.052994 67.0 152.058502 15.0 160.563202 11.0 167.0495 15.0 167.107895 13.0 168.128204 30.0 182.108704 18.0 183.002396 19.0 184.124405 14.0 194.109894 14.0 196.125397 27.0 200.4366 11.0 209.064804 37.0 211.138107 48.0 249.195206 14.0 267.271301 11.0 343.156189 21.0 343.220306 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351032 PEPMASS=561.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 386.2075 Da; putative annotation: N/A; putative formula: C20H22N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351032 SCANS=29493 57.033501 51.0 59.013 188.0 61.9874 57.0 68.995003 323.0 71.013199 191.0 72.992401 15.0 73.028503 12.0 75.008102 75.0 83.012901 14.0 85.0243 14.0 85.028999 337.0 86.031898 11.0 87.008301 64.0 89.024101 32.0 92.080399 12.0 92.085403 18.0 95.013397 95.0 99.0084 103.0 103.003502 36.0 112.985603 344.0 113.024498 389.0 114.027901 11.0 115.003799 14.0 117.019203 41.0 129.019104 15.0 175.024597 148.0 243.012299 13.0 317.212189 999.0 318.215393 231.0 369.906586 11.0 385.201294 105.0 386.202789 16.0 413.843811 10.0 478.220001 10.0 482.290985 11.0 493.245392 267.0 494.247314 67.0 561.231323 561.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351033 PEPMASS=489.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:5022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351033 SCANS=29494 54.242001 115.0 57.033199 132.0 57.053699 97.0 59.012501 248.0 69.033096 137.0 70.050903 115.0 71.012497 251.0 71.049004 149.0 75.007301 358.0 81.033302 127.0 83.049004 118.0 85.028099 185.0 87.0075 208.0 90.956802 114.0 92.619698 105.0 97.064499 154.0 103.039101 102.0 113.022903 191.0 171.101303 446.0 209.117493 263.0 225.114395 115.0 291.197601 132.0 293.212494 186.0 303.099213 114.0 327.217102 445.0 329.235901 163.0 333.206207 135.0 371.186798 141.0 395.187592 161.0 489.280304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351034 PEPMASS=395.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 57.8919 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:12570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351034 SCANS=29495 50.995098 62.0 52.7006 66.0 54.104698 70.0 61.987099 79.0 69.864403 79.0 74.015503 79.0 74.903603 81.0 78.957802 92.0 82.953201 85.0 91.804199 83.0 92.926697 247.0 94.923798 211.0 94.9795 145.0 96.9589 106.0 99.9245 688.0 100.932297 241.0 102.947998 104.0 102.955704 152.0 115.919403 320.0 116.9272 999.0 119.946198 116.0 136.909103 100.0 146.9375 153.0 177.901703 103.0 196.868607 383.0 197.0289 91.0 198.863297 155.0 206.897003 131.0 238.834793 296.0 247.189606 85.0 303.442291 88.0 391.234589 231.0 393.233093 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351035 PEPMASS=635.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 456.2888 Da; putative annotation: N/A; putative formula: C29H36N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351035 SCANS=29496 55.791901 45.0 56.675598 49.0 57.021999 44.0 59.012402 208.0 67.490501 43.0 71.012497 293.0 73.028099 88.0 79.415497 54.0 79.641098 43.0 85.028099 62.0 87.007301 107.0 89.023003 182.0 99.008202 82.0 101.017403 47.0 101.022903 299.0 107.330704 48.0 113.023003 221.0 119.033897 120.0 145.027405 45.0 161.045105 118.0 179.053894 47.0 409.276611 373.0 568.916016 57.0 571.327515 999.0 589.339172 785.0 635.344788 581.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351036 PEPMASS=787.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 608.3944 Da; putative annotation: N/A; putative formula: C28H52N10O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351036 SCANS=29497 55.247299 119.0 59.012402 286.0 71.012497 284.0 78.449699 145.0 89.023201 455.0 97.006203 257.0 101.023201 481.0 119.033699 228.0 136.883499 125.0 161.044601 195.0 305.143494 124.0 319.8255 117.0 741.443604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351037 PEPMASS=464.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 134.9077 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Pre:scan:9138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351037 SCANS=29498 51.032902 62.0 57.033901 80.0 59.013199 77.0 60.7113 68.0 89.024101 104.0 101.374702 85.0 109.029099 106.0 112.985603 107.0 121.029602 143.0 123.008698 103.0 125.024399 198.0 134.3134 79.0 137.060501 79.0 149.060501 76.0 163.076004 104.0 165.055695 319.0 169.014099 999.0 179.071396 394.0 189.577103 67.0 201.053696 97.0 204.496506 87.0 214.2229 73.0 247.997498 85.0 289.962189 87.0 300.027191 149.0 301.035187 94.0 311.128998 106.0 312.133209 94.0 313.134308 149.0 329.139496 130.0 331.155609 96.0 351.121704 372.0 406.808899 83.0 450.214203 88.0 463.197388 361.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351038 PEPMASS=633.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 454.1275 Da; putative annotation: N/A; putative formula: C18H34N2OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351038 SCANS=29499 52.671902 13.0 59.012699 71.0 70.353302 25.0 70.3573 17.0 71.012901 115.0 73.028503 39.0 75.007599 36.0 85.028397 45.0 87.007797 272.0 89.023499 119.0 97.028198 16.0 99.007202 14.0 101.023399 110.0 105.018303 224.0 112.914299 12.0 113.0233 108.0 119.033897 26.0 128.034302 517.0 129.0186 123.0 129.037598 78.0 131.033997 74.0 143.034103 28.0 149.044296 24.0 159.029495 15.0 161.045105 114.0 162.048294 16.0 179.055405 87.0 180.059692 15.0 193.070694 21.0 200.056503 36.0 219.051407 80.0 221.066696 55.0 231.097702 20.0 237.062302 13.0 260.145508 13.0 263.078094 66.0 290.088989 67.0 291.092194 35.0 307.101501 13.0 345.143005 19.0 351.092804 21.0 371.291901 14.0 383.120514 41.0 384.122406 15.0 395.121613 21.0 467.14151 19.0 483.137299 19.0 501.149506 63.0 603.180176 44.0 633.188904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351039 PEPMASS=207.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.9579 Da; putative annotation: N/A; putative formula: C21H32N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201908_SW_4567_neg:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351039 SCANS=29500 57.034 20.0 65.379402 16.0 66.169601 16.0 69.129501 17.0 78.985703 20.0 80.964996 61.0 88.9189 16.0 93.0345 39.0 93.0709 16.0 104.803398 16.0 112.761803 18.0 118.993103 94.0 119.050201 277.0 135.045105 999.0 137.060806 19.0 145.065598 21.0 147.045502 37.0 159.210205 20.0 162.982803 338.0 163.023102 94.0 163.0401 478.0 163.076202 111.0 163.095795 21.0 163.112793 22.0 164.071701 170.0 165.067001 24.0 179.035202 26.0 189.055695 29.0 189.0923 19.0 192.006104 31.0 206.972397 49.0 207.012207 52.0 207.029999 612.0 207.066498 225.0 207.077393 31.0 207.102707 72.0 207.113098 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351040 PEPMASS=1351.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 1172.6697 Da; putative annotation: N/A; putative formula: C57H92N10O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:12860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351040 SCANS=29501 50.118801 108.0 57.239201 98.0 57.853901 103.0 58.319401 96.0 59.0131 321.0 59.916801 100.0 60.867802 103.0 61.291599 100.0 62.148701 108.0 68.1791 102.0 71.013199 325.0 75.1726 101.0 75.472298 119.0 82.461998 112.0 87.008301 194.0 87.354202 115.0 89.024002 544.0 90.900497 118.0 99.438499 118.0 101.0243 460.0 103.389297 102.0 106.108803 97.0 106.902901 103.0 109.331001 114.0 112.985703 139.0 113.024597 252.0 125.024696 164.0 150.276398 124.0 161.0457 112.0 165.863998 146.0 175.759003 124.0 182.322403 131.0 206.890594 139.0 224.900497 124.0 269.052612 128.0 277.217285 999.0 295.337189 115.0 331.57431 132.0 367.803711 160.0 397.135406 589.0 404.749603 148.0 415.146515 161.0 525.396484 133.0 531.328979 138.0 606.089417 140.0 655.371216 115.0 732.510681 166.0 939.710876 179.0 1006.707886 168.0 1155.98645 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351041 PEPMASS=443.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 280.1251 Da; putative annotation: N/A; putative formula: C22H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:8054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351041 SCANS=29502 54.116901 43.0 59.012299 701.0 61.962502 52.0 67.340797 47.0 67.575798 43.0 71.012299 270.0 72.991501 52.0 74.333702 55.0 78.957397 188.0 80.935501 45.0 85.028297 77.0 88.635498 52.0 89.022697 249.0 96.967697 52.0 100.898399 55.0 101.0224 252.0 113.023201 282.0 115.038399 114.0 119.033401 147.0 121.027802 190.0 141.015106 132.0 145.097 81.0 171.099899 62.0 174.989594 60.0 179.600998 52.0 181.121506 254.0 203.1026 58.0 210.848999 52.0 217.001099 298.0 220.497894 179.0 221.078003 77.0 221.114105 538.0 241.071793 154.0 255.680206 50.0 263.124786 702.0 265.103485 98.0 275.123199 112.0 279.015594 456.0 279.119507 78.0 361.183899 648.0 361.230011 74.0 383.164703 999.0 427.155609 91.0 443.187195 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351042 PEPMASS=245.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-5-carboxamide (delta mass: 86.0586 Da; putative annotation: N/A; putative formula: C2H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06302018-3:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351042 SCANS=29503 68.047501 139.0 84.939003 139.0 86.057602 139.0 102.054604 139.0 103.063904 139.0 115.096199 139.0 115.711998 139.0 115.833504 139.0 116.070602 999.0 121.098801 139.0 128.0401 278.0 128.968307 139.0 132.782806 139.0 137.989502 139.0 141.107895 139.0 144.877396 139.0 154.070297 139.0 155.947296 139.0 156.6409 139.0 156.852997 139.0 157.033401 139.0 158.133896 139.0 160.305298 139.0 160.6147 139.0 162.943497 139.0 165.098495 139.0 183.114197 278.0 183.967194 139.0 200.980499 139.0 201.120605 569.0 201.860001 139.0 202.114807 139.0 204.889893 139.0 227.107101 278.0 228.103806 139.0 245.112396 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351043 PEPMASS=483.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 290.1544 Da; putative annotation: N/A; putative formula: C16H23N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351043 SCANS=29504 57.033501 222.0 59.012798 401.0 69.033501 123.0 71.012802 222.0 72.992104 384.0 73.028397 999.0 75.007797 167.0 78.917999 133.0 79.9562 141.0 80.916 136.0 80.964302 285.0 83.049202 129.0 85.028503 233.0 87.007797 342.0 87.044197 195.0 95.049202 142.0 99.007698 248.0 99.043999 209.0 101.023499 179.0 109.065102 140.0 111.007797 169.0 113.023499 288.0 113.059898 135.0 115.0392 190.0 123.044197 135.0 125.0233 256.0 126.904099 194.0 127.039497 165.0 137.060104 209.0 139.039398 138.0 151.075806 155.0 153.091705 152.0 157.049805 121.0 161.059601 136.0 165.091904 134.0 167.070801 138.0 179.071198 136.0 205.123199 145.0 247.133102 129.0 287.164795 123.0 289.145508 139.0 407.205688 131.0 481.174194 198.0 481.209595 128.0 481.244904 166.0 482.173889 156.0 482.210388 301.0 483.150513 150.0 483.1875 502.0 483.224792 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351044 PEPMASS=338.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 81.0581 Da; putative annotation: N/A; putative formula: C5H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351044 SCANS=29505 59.013199 16.0 71.0131 13.0 80.049896 86.0 81.033897 603.0 88.039703 25.0 92.995796 23.0 94.995003 11.0 96.959702 15.0 116.995697 22.0 125.024399 259.0 127.112 21.0 129.128494 16.0 154.992294 23.0 164.107697 999.0 166.590195 10.0 166.992798 16.0 182.987 11.0 185.003998 10.0 190.993393 11.0 202.992493 19.0 204.990402 21.0 208.098495 448.0 211.170593 13.0 228.990097 14.0 232.985794 41.0 250.994904 47.0 254.987198 44.0 270.212402 16.0 278.984589 103.0 290.9841 23.0 298.994385 94.0 320.227112 13.0 338.237915 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351045 PEPMASS=409.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 200.1046 Da; putative annotation: N/A; putative formula: C10H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351045 SCANS=29506 51.568699 57.0 52.400398 63.0 55.018398 86.0 55.104698 64.0 55.951099 59.0 57.033901 999.0 58.230999 60.0 59.013199 665.0 60.710098 75.0 71.013298 319.0 75.008202 161.0 77.026802 62.0 85.029099 184.0 89.0242 141.0 94.612999 74.0 99.045197 485.0 101.0242 434.0 113.024902 98.0 125.024498 236.0 127.417397 83.0 168.855392 81.0 186.846207 93.0 209.058304 82.0 265.128387 327.0 409.171906 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351046 PEPMASS=370.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 98.2015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:Blank4-1:scan:4309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351046 SCANS=29507 52.7183 111.0 52.747501 113.0 53.388302 110.0 57.015099 124.0 64.973198 124.0 67.392403 120.0 71.386398 124.0 84.456001 136.0 85.781303 115.0 87.904198 123.0 92.9282 999.0 94.925102 991.0 96.922302 328.0 102.956703 146.0 104.954102 246.0 108.910202 120.0 115.209396 123.0 128.166595 120.0 135.390106 104.0 139.363297 111.0 146.361603 121.0 150.966003 128.0 153.504807 128.0 156.552795 121.0 158.233398 113.0 160.791901 138.0 162.940903 123.0 173.175903 118.0 173.7099 129.0 174.029907 161.0 175.239594 132.0 176.009796 455.0 176.027405 169.0 195.478607 141.0 200.841599 123.0 201.4879 119.0 210.842499 129.0 211.269196 925.0 216.661102 132.0 298.859497 140.0 330.646698 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351047 PEPMASS=224.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 55.4494 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351047 SCANS=29508 59.0135 29.0 79.956596 19.0 108.0457 50.0 114.000801 13.0 117.057198 36.0 118.057404 14.0 119.0177 82.0 121.028801 22.0 122.036903 48.0 122.653603 22.0 123.044899 999.0 124.047501 109.0 125.023903 53.0 128.034302 67.0 128.995605 13.0 130.086395 17.0 132.065598 13.0 137.026398 15.0 139.035599 13.0 142.033905 57.0 143.036804 19.0 151.041107 91.0 152.034302 163.0 153.033401 37.0 162.022797 93.0 163.023499 12.0 167.034805 203.0 168.038803 23.0 169.087402 34.0 173.011002 19.0 174.993896 12.0 182.093002 16.0 186.019699 43.0 187.098602 35.0 197.044296 16.0 198.077499 21.0 201.023193 24.0 201.994507 161.0 203.001907 272.0 204.002808 31.0 204.086304 18.0 204.982498 69.0 205.079895 12.0 210.079498 35.0 212.076202 90.0 213.077103 34.0 216.087708 16.0 217.001907 29.0 219.1763 14.0 222.992004 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351048 PEPMASS=577.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 384.3396 Da; putative annotation: N/A; putative formula: C27H44O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096925_n:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351048 SCANS=29509 50.901402 38.0 54.2994 42.0 56.817001 42.0 56.9076 35.0 57.033001 87.0 59.012299 129.0 69.314301 49.0 71.012299 150.0 72.991501 226.0 75.007202 370.0 81.602402 43.0 85.027901 435.0 87.007202 61.0 89.022903 54.0 95.486603 40.0 96.958504 140.0 103.002098 69.0 113.023102 317.0 121.028099 66.0 131.034103 55.0 132.669693 43.0 152.994995 51.0 174.954605 63.0 189.188797 49.0 193.035004 92.0 276.357513 51.0 281.248688 204.0 397.313599 51.0 401.713715 47.0 509.283813 80.0 577.252502 66.0 577.267029 73.0 577.373718 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351049 PEPMASS=987.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 646.3807 Da; putative annotation: N/A; putative formula: C39H54N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Pl.la._SPIL3_1-A,8_01_18239:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351049 SCANS=29510 101.022102 19.0 113.0224 41.0 119.034302 17.0 125.024498 21.0 131.037292 19.0 143.036301 97.0 149.051102 14.0 161.0448 109.0 179.054306 452.0 180.057495 29.0 221.0672 999.0 222.070908 107.0 223.0728 20.0 233.069702 37.0 245.067703 34.0 263.077209 48.0 264.085907 14.0 281.088806 27.0 305.088409 27.0 311.097992 13.0 323.099091 55.0 341.109802 55.0 457.334015 39.0 547.24823 20.0 619.3927 33.0 620.401794 19.0 781.448608 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351050 PEPMASS=621.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 470.3759 Da; putative annotation: N/A; putative formula: C31H50O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B9_Apple_Apple1:scan:3970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351050 SCANS=29511 59.013 696.0 66.321198 120.0 71.012901 294.0 89.024002 602.0 89.067802 123.0 89.4189 136.0 97.194504 139.0 98.000801 999.0 99.009102 830.0 105.713898 145.0 115.9356 162.0 119.034599 159.0 151.061798 139.0 299.204498 504.0 399.217712 774.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351051 PEPMASS=197.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 87.9152 Da; putative annotation: N/A; putative formula: CH-1O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:9251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351051 SCANS=29512 20.303499 21.0 21.0502 21.0 44.252899 21.0 47.4916 21.0 53.7822 21.0 57.432999 19.0 57.812099 19.0 57.945499 19.0 64.5672 21.0 67.217697 19.0 75.010597 100.0 76.970299 141.0 77.085197 28.0 77.312302 21.0 77.459999 45.0 77.499397 23.0 77.968498 81.0 78.030998 19.0 90.9226 21.0 98.107597 21.0 103.935303 21.0 110.033798 168.0 110.834503 38.0 122.906799 21.0 134.978104 109.0 135.059296 107.0 154.947296 999.0 154.985107 30.0 155.073196 81.0 155.0961 68.0 155.157303 21.0 155.243393 62.0 155.348495 75.0 155.766006 38.0 156.9478 132.0 158.914307 21.0 159.732193 23.0 161.892899 94.0 162.899399 170.0 173.956406 100.0 178.895798 166.0 179.900101 28.0 180.456802 21.0 180.899307 64.0 183.013901 119.0 191.926407 21.0 197.030594 62.0 197.084 164.0 197.101898 21.0 197.537399 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351052 PEPMASS=228.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 10.0313 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:B2_neg_1:scan:191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351052 SCANS=29513 66.534798 40.0 69.432404 43.0 132.980896 63.0 138.964294 429.0 154.959396 196.0 166.958801 95.0 182.9543 999.0 182.970703 59.0 192.974197 43.0 210.949493 170.0 210.985199 71.0 218.919693 180.0 218.945297 92.0 228.960098 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351053 PEPMASS=253.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 67.0039 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351053 SCANS=29514 78.959297 16.0 80.965401 11.0 80.994003 16.0 124.983597 15.0 126.036903 12.0 135.030807 34.0 136.035507 11.0 139.044098 65.0 140.047607 199.0 140.057693 11.0 142.063004 51.0 168.042892 57.0 169.0457 142.0 170.045197 37.0 184.065308 51.0 185.068893 347.0 186.072296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351054 PEPMASS=425.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 166.0899 Da; putative annotation: N/A; putative formula: C12H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1019:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351054 SCANS=29515 71.013702 19.0 79.957397 13.0 89.024399 19.0 96.960098 597.0 96.9655 13.0 101.024399 21.0 122.975998 11.0 138.970703 46.0 150.970703 21.0 165.092194 36.0 173.4991 24.0 180.981201 14.0 198.992004 29.0 202.078796 125.0 202.095993 23.0 202.100494 16.0 241.002502 68.0 381.123413 11.0 425.042206 14.0 425.11261 999.0 425.138885 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351055 PEPMASS=945.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 766.4147 Da; putative annotation: N/A; putative formula: C54H50N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_13RF4435_NEG:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351055 SCANS=29516 71.012497 112.0 73.028198 25.0 83.012497 13.0 85.028 28.0 89.023102 174.0 97.005501 12.0 101.023201 201.0 103.038498 26.0 113.023201 102.0 119.033699 91.0 131.0336 16.0 143.033905 78.0 161.044601 59.0 163.060104 53.0 179.055405 23.0 205.070999 40.0 247.081497 17.0 591.353882 19.0 737.412903 228.0 753.409485 24.0 899.465515 999.0 945.470825 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351056 PEPMASS=954.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 773.4379 Da; putative annotation: N/A; putative formula: C52H59N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351056 SCANS=29517 71.012703 121.0 72.991798 15.0 73.028297 24.0 83.012497 14.0 85.028198 34.0 87.0075 18.0 89.023201 194.0 97.028397 12.0 99.007797 11.0 101.023399 218.0 103.038902 55.0 113.0233 91.0 119.033997 132.0 125.023399 18.0 127.038696 14.0 131.034103 30.0 143.034195 84.0 145.049606 12.0 161.044998 35.0 163.060501 89.0 179.055405 31.0 205.071503 74.0 247.082108 15.0 289.091797 14.0 762.44751 133.0 908.503113 999.0 954.510498 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351057 PEPMASS=515.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 322.1275 Da; putative annotation: N/A; putative formula: C24H19O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep2:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351057 SCANS=29518 50.171799 82.0 55.029301 91.0 59.013 226.0 65.306198 91.0 69.162903 94.0 71.0131 187.0 72.992104 135.0 73.422897 79.0 75.008003 154.0 75.572197 79.0 78.958397 116.0 85.028503 194.0 87.008102 179.0 89.023399 193.0 96.959602 242.0 99.008102 161.0 101.023598 211.0 113.023499 467.0 115.164001 86.0 119.659302 84.0 128.034805 229.0 136.753204 98.0 153.597107 90.0 159.304993 97.0 159.416199 90.0 179.861603 93.0 181.893402 87.0 224.745804 134.0 303.362 255.0 339.128998 160.0 345.000397 92.0 450.313293 98.0 473.832489 126.0 515.095886 201.0 515.160889 999.0 515.202698 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351058 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 475.9545 Da; putative annotation: N/A; putative formula: C9H11N4O13P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351058 SCANS=29519 59.012798 163.0 71.012901 427.0 73.028603 145.0 83.014099 113.0 85.028702 258.0 87.007599 79.0 89.0242 776.0 93.035103 172.0 96.959503 84.0 99.009102 89.0 99.044098 135.0 101.0243 999.0 103.004402 72.0 108.0215 62.0 109.027702 125.0 113.023903 355.0 119.032898 159.0 119.049896 139.0 123.044502 98.0 125.023102 219.0 135.040207 118.0 135.049103 136.0 137.023605 180.0 145.029099 241.0 147.045105 107.0 149.044296 67.0 151.003494 160.0 160.018005 81.0 161.023499 190.0 161.041 120.0 161.049805 134.0 161.132507 60.0 165.057205 95.0 167.035294 257.0 173.046097 133.0 175.035797 67.0 175.046402 78.0 179.036407 196.0 179.060196 66.0 191.054199 237.0 193.050293 75.0 195.065399 135.0 205.123795 91.0 249.115097 68.0 255.031097 116.0 263.150787 172.0 271.027405 91.0 273.07489 77.0 300.030304 177.0 301.036194 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351059 PEPMASS=887.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.1353 Da; putative annotation: N/A; putative formula: C48H27N2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:8398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351059 SCANS=29520 62.419498 19.0 64.772202 19.0 65.766197 17.0 68.776299 20.0 69.034698 35.0 71.014 393.0 72.992996 33.0 73.029503 64.0 83.013901 58.0 83.066902 18.0 85.029503 95.0 87.008904 41.0 89.024498 145.0 97.029503 81.0 101.024498 268.0 113.0243 100.0 119.035599 33.0 125.024498 52.0 142.395798 18.0 161.0457 170.0 164.631195 21.0 179.050598 134.0 216.7854 24.0 221.047104 110.0 263.0383 42.0 281.0495 27.0 304.826599 23.0 323.053894 40.0 341.065002 28.0 383.008392 25.0 383.066315 999.0 383.123901 25.0 485.081787 340.0 545.091125 29.0 587.101074 54.0 605.112427 31.0 707.135803 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351060 PEPMASS=509.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 330.0012 Da; putative annotation: N/A; putative formula: C15H6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351060 SCANS=29521 52.0797 43.0 53.537899 37.0 56.263199 40.0 58.5811 38.0 59.0131 117.0 71.013298 152.0 72.9925 52.0 73.056999 41.0 82.750603 43.0 83.1343 41.0 85.029099 69.0 88.929604 37.0 89.024101 208.0 99.008698 51.0 101.0242 210.0 109.029404 54.0 113.024399 108.0 121.029297 108.0 123.008797 98.0 125.0243 430.0 131.035004 132.0 135.045303 140.0 137.829407 40.0 159.045593 70.0 161.023407 42.0 161.045593 81.0 161.060501 45.0 162.064499 45.0 164.596695 42.0 165.055695 85.0 169.014008 999.0 173.045395 54.0 201.019104 59.0 231.029999 58.0 249.960495 45.0 252.070206 47.0 258.016602 43.0 275.019897 90.0 286.982513 47.0 287.362793 48.0 300.998413 160.0 316.948486 54.0 331.176514 83.0 345.454987 52.0 347.004913 54.0 389.014709 50.0 408.343414 55.0 444.958496 50.0 449.035889 89.0 509.055603 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351061 PEPMASS=397.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Final:scan:7709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351061 SCANS=29522 52.269402 68.0 54.305 81.0 59.0131 309.0 61.612801 83.0 71.013298 192.0 71.399597 89.0 72.176201 74.0 73.029099 110.0 73.491997 79.0 74.777901 77.0 81.622902 82.0 84.056999 71.0 85.029099 169.0 89.024101 275.0 91.383598 102.0 91.913399 95.0 100.005302 85.0 101.0242 247.0 101.523697 99.0 102.409103 96.0 113.0243 168.0 119.035103 99.0 123.008698 143.0 125.0243 301.0 161.045593 182.0 167.034805 110.0 169.014099 712.0 174.424393 88.0 191.056198 171.0 287.030396 101.0 299.983398 96.0 301.02771 151.0 304.411591 99.0 307.027496 315.0 333.587189 108.0 351.202393 999.0 352.205811 108.0 360.102814 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351062 PEPMASS=901.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 752.436 Da; putative annotation: N/A; putative formula: C41H60N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351062 SCANS=29523 51.372601 58.0 53.443501 57.0 55.7729 64.0 58.2831 64.0 59.012901 266.0 59.166 67.0 60.402802 66.0 61.9874 102.0 63.917999 58.0 71.0131 315.0 85.089104 77.0 89.023804 425.0 96.428596 78.0 101.024101 302.0 106.357399 64.0 112.985802 86.0 113.0242 115.0 115.780502 70.0 117.944801 62.0 130.6577 67.0 130.750595 63.0 131.034698 81.0 155.694 77.0 165.128204 253.0 174.702103 74.0 178.556595 78.0 181.825195 76.0 183.138794 999.0 184.142197 188.0 185.0466 89.0 202.536606 89.0 227.128693 176.0 293.212494 320.0 294.213501 76.0 305.885193 69.0 345.760895 72.0 346.557587 75.0 365.591187 78.0 377.812286 87.0 424.910797 98.0 819.316772 93.0 844.063171 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351063 PEPMASS=586.691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 83.529 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4091 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351063 SCANS=29524 101.026299 109.0 119.034698 118.0 125.022301 24.0 154.050598 270.0 179.056503 378.0 184.065506 177.0 263.076691 70.0 305.087402 190.0 323.100708 156.0 503.158112 146.0 586.350891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351064 PEPMASS=252.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 71.0158 Da; putative annotation: N/A; putative formula: C6HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351064 SCANS=29525 50.542099 23.0 62.5354 25.0 65.901802 31.0 68.996902 67.0 78.917702 39.0 79.523598 28.0 79.955902 202.0 96.9589 46.0 128.005402 33.0 137.0056 28.0 140.049606 134.0 168.044205 84.0 181.052902 66.0 208.039505 216.0 209.047699 999.0 224.071396 59.0 236.036407 42.0 237.043106 518.0 238.9207 94.0 252.066193 506.0 252.089905 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351065 PEPMASS=939.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 596.368 Da; putative annotation: N/A; putative formula: C32H56N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8421:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351065 SCANS=29526 79.023697 15.0 81.041496 11.0 85.028503 36.0 95.0121 13.0 101.022903 22.0 112.020699 14.0 119.033501 21.0 127.039101 12.0 137.022095 14.0 145.046997 52.0 157.008896 25.0 163.059601 160.0 164.003006 16.0 446.285187 12.0 455.345886 36.0 497.357605 41.0 509.363403 37.0 516.416626 11.0 569.323181 17.0 569.384521 999.0 570.39093 96.0 606.020813 16.0 613.378723 127.0 614.379089 58.0 655.383484 18.0 656.4021 11.0 731.439697 18.0 733.459412 15.0 775.429199 250.0 776.428589 43.0 777.423828 20.0 842.763916 11.0 939.497803 609.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351066 PEPMASS=889.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 548.3238 Da; putative annotation: N/A; putative formula: C30H36N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C8_GC8_01_8419:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351066 SCANS=29527 71.010597 84.0 85.028397 38.0 101.023598 317.0 111.009903 76.0 119.031197 183.0 125.023697 33.0 131.0354 71.0 134.048492 64.0 141.018295 38.0 143.033203 91.0 145.032104 76.0 147.044998 52.0 161.043594 235.0 170.050903 47.0 175.037994 69.0 179.055405 606.0 193.045807 40.0 203.088593 44.0 221.069305 103.0 234.065002 29.0 245.064102 143.0 254.124496 32.0 263.073486 66.0 276.977112 53.0 283.193695 33.0 300.153503 47.0 322.456909 35.0 323.09259 128.0 323.129211 43.0 343.208313 54.0 353.544495 40.0 354.087402 517.0 355.097595 56.0 360.110809 29.0 373.235809 282.0 392.138885 32.0 399.249512 36.0 498.026489 45.0 519.305115 130.0 520.29541 50.0 551.286926 41.0 609.318909 70.0 664.086121 54.0 679.322327 55.0 681.35022 179.0 682.354797 48.0 841.374878 106.0 842.387878 33.0 843.407593 999.0 844.417725 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351067 PEPMASS=580.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 398.172 Da; putative annotation: N/A; putative formula: C17H27N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:153_p13_24h_VM_UR_Claudia_r1_DDA_NEG:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351067 SCANS=29528 197.500397 13.0 197.5186 17.0 197.539902 11.0 197.558197 16.0 197.591293 13.0 197.6194 13.0 197.640106 15.0 197.682602 19.0 197.763794 15.0 199.320999 14.0 200.138702 19.0 207.580307 10.0 221.105301 16.0 262.719604 16.0 269.108002 31.0 270.582794 21.0 283.852997 29.0 295.111786 14.0 326.615387 12.0 326.673615 13.0 340.968811 55.0 343.147308 17.0 349.161194 35.0 353.416504 20.0 367.175812 11.0 373.154388 16.0 397.167694 10.0 398.147705 18.0 409.873291 13.0 415.176697 67.0 451.219086 18.0 467.0578 20.0 475.197906 11.0 481.029999 10.0 520.220825 30.0 538.235474 35.0 545.218018 233.0 562.243896 999.0 563.228088 109.0 572.47229 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351068 PEPMASS=439.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 306.1483 Da; putative annotation: N/A; putative formula: C18H18N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351068 SCANS=29529 57.034901 156.0 59.014 281.0 72.993401 164.0 73.029602 133.0 80.917198 146.0 80.965599 98.0 83.050697 67.0 85.0299 103.0 87.008797 198.0 87.0457 62.0 97.066399 67.0 99.009499 60.0 99.045799 85.0 109.066902 62.0 111.009598 62.0 111.0457 60.0 113.025002 62.0 113.061096 65.0 115.040604 60.0 125.0616 63.0 135.082596 69.0 137.098099 74.0 149.098099 70.0 151.076797 65.0 151.113403 60.0 153.093094 76.0 165.092606 68.0 191.108795 77.0 217.124802 67.0 219.103806 59.0 219.139801 77.0 231.140396 68.0 245.155807 131.0 245.1922 98.0 263.166687 81.0 271.171295 92.0 289.145599 107.0 289.182098 221.0 307.154999 103.0 307.194489 141.0 315.160614 87.0 333.171814 328.0 333.211487 73.0 351.141693 102.0 351.185699 233.0 359.145996 59.0 377.156799 286.0 395.169495 417.0 421.149292 474.0 439.15979 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351069 PEPMASS=171.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351069 SCANS=29530 57.030201 25.0 57.033501 887.0 57.0368 22.0 59.012699 78.0 69.0336 478.0 71.012901 14.0 73.028397 22.0 73.841003 13.0 78.9179 348.0 78.922997 22.0 80.473801 13.0 83.049301 198.0 85.028603 27.0 87.008202 17.0 92.994797 14.0 95.012604 15.0 97.0289 14.0 97.064697 22.0 98.0 21.0 98.036598 15.0 98.955704 184.0 99.044296 43.0 99.080597 17.0 107.049301 21.0 109.028397 22.0 109.064903 422.0 109.073196 23.0 111.0439 22.0 112.052101 35.0 113.014198 28.0 113.016098 17.0 113.023399 999.0 113.032501 32.0 114.9505 174.0 124.905197 13.0 126.879997 356.0 126.8899 22.0 126.9515 50.0 127.039299 33.0 127.075401 273.0 129.054703 19.0 134.865295 12.0 142.945602 179.0 153.054901 152.0 164.563507 12.0 170.845093 164.0 170.985199 16.0 171.065598 309.0 171.082703 15.0 171.1026 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351070 PEPMASS=757.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 414.19 Da; putative annotation: N/A; putative formula: C31H27O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096842_n:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351070 SCANS=29531 53.537201 55.0 54.439899 66.0 55.0228 59.0 55.861099 65.0 59.012199 325.0 59.0149 62.0 67.730499 68.0 69.032997 86.0 70.216003 80.0 71.012497 186.0 71.93 80.0 73.027901 83.0 79.049797 77.0 87.473297 62.0 89.022903 153.0 95.048798 85.0 97.168602 67.0 99.043404 144.0 101.022903 187.0 119.033798 104.0 131.034393 98.0 143.033798 141.0 163.059799 118.0 205.070404 119.0 207.138306 537.0 233.120407 78.0 234.160599 74.0 249.785202 76.0 251.128906 999.0 369.702515 84.0 431.193298 125.0 547.056824 84.0 755.955383 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351071 PEPMASS=244.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 93.9025 Da; putative annotation: N/A; putative formula: H-2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351071 SCANS=29532 59.012299 524.0 61.986801 185.0 71.012398 308.0 72.991501 152.0 73.028 455.0 75.007103 332.0 83.0121 264.0 85.028099 260.0 87.007103 84.0 87.043404 106.0 89.022903 381.0 92.926598 317.0 92.958397 218.0 97.027901 211.0 99.007301 349.0 101.023003 660.0 102.9552 201.0 102.987099 112.0 103.038399 105.0 105.017799 217.0 111.0438 168.0 113.022797 156.0 115.038597 148.0 116.958504 186.0 119.033501 999.0 126.987503 107.0 127.001999 183.0 129.017899 130.0 130.887802 202.0 130.982193 292.0 133.049194 186.0 134.969193 187.0 139.038193 89.0 141.017105 83.0 144.997894 93.0 155.033905 135.0 158.979599 151.0 176.980103 909.0 176.992996 327.0 177.039307 325.0 187.008896 219.0 187.024307 115.0 187.1082 154.0 188.973602 110.0 189.0784 193.0 216.071899 185.0 216.968704 578.0 217.073593 594.0 244.963394 90.0 245.066101 495.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351072 PEPMASS=742.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 549.4387 Da; putative annotation: N/A; putative formula: C33H59NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep3:scan:4494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351072 SCANS=29533 57.034199 14.0 59.013599 167.0 61.988098 12.0 71.013901 388.0 72.993202 244.0 74.941803 15.0 74.946404 52.0 75.008904 75.0 77.389099 45.0 85.029602 266.0 87.008904 102.0 89.024696 105.0 95.014198 17.0 97.750999 30.0 99.008598 38.0 103.0037 16.0 113.018204 12.0 113.024597 494.0 115.004402 13.0 131.035095 12.0 133.014496 197.0 136.986496 10.0 153.017303 71.0 154.996399 704.0 166.996002 10.0 169.1595 53.0 175.025696 40.0 193.036407 59.0 215.0177 157.0 240.198105 42.0 282.281189 16.0 300.291687 15.0 480.44101 55.0 498.305695 78.0 498.452911 98.0 674.485718 999.0 696.343018 17.0 696.467773 823.0 696.595215 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351073 PEPMASS=310.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 131.0408 Da; putative annotation: N/A; putative formula: C5H9NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D111_NEG:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351073 SCANS=29534 50.858299 28.0 56.179401 29.0 56.3297 34.0 56.357399 28.0 56.365799 32.0 58.557301 29.0 68.970802 26.0 71.013199 77.0 83.0495 90.0 85.028702 106.0 89.024002 56.0 89.845596 30.0 101.023598 55.0 110.060501 578.0 112.075996 33.0 114.055099 119.0 122.060204 120.0 122.220001 30.0 126.055099 55.0 130.086807 218.0 133.853195 30.0 140.070908 47.0 148.042603 117.0 158.0634 55.0 162.064407 34.0 165.277695 34.0 190.053406 999.0 200.184296 35.0 218.102493 49.0 287.717499 30.0 301.2883 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351074 PEPMASS=771.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 386.122 Da; putative annotation: N/A; putative formula: C18H26O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351074 SCANS=29535 66.390404 22.0 66.3909 26.0 66.391403 19.0 89.023903 21.0 89.024696 22.0 179.071503 17.0 190.024399 17.0 190.026901 23.0 190.029297 19.0 205.036804 17.0 205.039597 51.0 205.042404 187.0 205.045197 494.0 205.048004 825.0 205.050797 999.0 205.053497 733.0 205.056305 412.0 205.059097 130.0 205.061905 37.0 205.064697 17.0 206.048492 29.0 206.0513 48.0 206.054092 60.0 206.0569 45.0 206.059692 26.0 221.082001 17.0 223.050095 17.0 223.053299 64.0 223.056503 130.0 223.059601 201.0 223.062805 197.0 223.065903 126.0 223.069107 60.0 223.072296 17.0 247.054596 42.0 247.058197 69.0 247.061905 80.0 247.065598 56.0 247.069305 30.0 265.064209 17.0 265.068298 30.0 265.072388 37.0 265.076508 28.0 325.089386 23.0 325.09491 25.0 385.101807 34.0 385.109009 56.0 385.116211 61.0 385.123413 41.0 385.130493 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351075 PEPMASS=783.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 608.5388 Da; putative annotation: N/A; putative formula: C39H76S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_17_neg:scan:4230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351075 SCANS=29536 57.033501 38.0 59.012901 211.0 68.994904 51.0 71.012703 198.0 72.992104 58.0 75.007698 330.0 78.4795 28.0 82.440399 25.0 84.008003 49.0 85.028397 302.0 85.717003 28.0 87.0075 69.0 89.023102 60.0 90.913597 31.0 95.012497 104.0 99.0075 151.0 103.002899 41.0 112.984299 76.0 113.023399 366.0 117.017998 33.0 175.023697 92.0 175.122406 31.0 222.755203 84.0 232.878998 29.0 241.7668 31.0 249.060806 49.0 255.233307 532.0 256.235809 103.0 269.248901 53.0 281.247498 76.0 295.264313 999.0 296.268311 196.0 374.291199 30.0 431.824707 33.0 545.328003 30.0 783.560486 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351076 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 58.042 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F1_neg_2:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351076 SCANS=29537 57.0336 65.0 59.012901 198.0 71.012703 129.0 72.992104 269.0 73.028503 121.0 75.007797 202.0 78.9179 193.0 79.956497 57.0 80.964203 107.0 81.033699 80.0 83.012901 60.0 85.028503 229.0 86.023697 57.0 87.007797 999.0 89.023399 113.0 92.927002 69.0 96.044502 74.0 97.028702 85.0 99.008003 65.0 99.044197 109.0 101.023598 107.0 110.974602 208.0 111.008003 122.0 112.039101 61.0 113.023697 180.0 115.039001 61.0 123.043999 63.0 124.039597 73.0 125.023697 96.0 127.039299 71.0 129.018295 213.0 136.076202 71.0 138.055405 70.0 143.0345 179.0 150.091705 63.0 164.071304 71.0 176.107803 62.0 178.087006 75.0 179.082108 60.0 219.112396 83.0 220.097595 59.0 220.979202 153.0 237.087006 77.0 237.126602 73.0 263.104309 151.0 281.0755 88.0 281.114014 277.0 307.093109 141.0 325.062195 78.0 325.106415 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351077 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 282.1101 Da; putative annotation: Salidroside; putative formula: C14H18O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_A2:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351077 SCANS=29538 52.379902 70.0 53.536701 68.0 54.372898 71.0 55.2934 75.0 57.255402 84.0 59.013199 224.0 60.042801 72.0 65.001099 181.0 71.013496 245.0 72.501701 79.0 85.007401 999.0 89.024101 474.0 89.508301 86.0 96.883499 81.0 101.024597 186.0 108.437599 89.0 111.028999 82.0 113.024803 101.0 149.046005 119.0 158.899704 96.0 195.3965 92.0 231.473907 97.0 240.444504 90.0 293.214294 87.0 298.488007 88.0 415.423187 84.0 431.154114 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351078 PEPMASS=341.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 147.9981 Da; putative annotation: N/A; putative formula: C8H4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351078 SCANS=29539 57.0331 82.0 59.012501 570.0 71.012299 357.0 72.991501 122.0 73.028 57.0 75.007202 194.0 78.297897 52.0 79.956001 46.0 85.028 610.0 87.007401 139.0 89.022903 179.0 95.012199 172.0 99.007004 262.0 103.002296 93.0 113.022903 625.0 117.018204 85.0 119.049004 229.0 121.064499 225.0 125.022797 104.0 129.018097 66.0 135.997803 50.0 149.059692 87.0 150.030701 610.0 165.054703 999.0 171.081299 63.0 175.024307 100.0 179.056107 56.0 184.052307 113.0 193.0495 216.0 199.075699 556.0 215.072403 63.0 225.092896 51.0 228.042297 176.0 243.065704 764.0 259.354492 54.0 261.077087 162.0 315.242889 63.0 341.034393 274.0 341.085999 151.0 341.123901 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351079 PEPMASS=334.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 121.0416 Da; putative annotation: N/A; putative formula: C2H8N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351079 SCANS=29540 58.029499 104.0 59.0135 35.0 84.008499 24.0 86.060799 29.0 111.008003 28.0 177.127701 17.0 187.149002 45.0 196.096603 17.0 197.099701 10.0 213.128296 56.0 230.154907 75.0 244.1698 15.0 247.134399 41.0 247.169907 358.0 248.173401 58.0 272.16571 47.0 273.148499 22.0 274.144592 32.0 290.175812 486.0 291.158691 999.0 292.162689 198.0 334.16571 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351080 PEPMASS=639.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 470.2427 Da; putative annotation: N/A; putative formula: C27H38N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-35_NEG:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351080 SCANS=29541 269.212891 93.0 395.287292 10.0 413.177612 40.0 414.177887 54.0 415.194214 33.0 469.239899 71.0 480.005188 10.0 485.235107 53.0 552.940918 11.0 574.276672 18.0 582.633118 11.0 591.268127 50.0 592.276672 644.0 592.368103 10.0 593.277893 999.0 594.309692 19.0 595.352417 24.0 607.274475 11.0 608.274475 21.0 610.283203 49.0 611.302185 11.0 620.310974 20.0 621.415771 38.0 638.324585 464.0 639.322327 219.0 639.42041 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351081 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 222.1985 Da; putative annotation: N/A; putative formula: C15H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351081 SCANS=29542 57.033501 20.0 59.012798 26.0 67.017799 16.0 68.994598 59.0 71.049202 11.0 73.028397 12.0 83.012703 17.0 85.028397 999.0 86.0317 46.0 93.0336 18.0 97.064697 12.0 99.0075 41.0 111.001198 14.0 111.007698 755.0 112.010803 45.0 112.984596 132.0 119.048798 10.0 121.028397 13.0 125.096001 10.0 129.018295 550.0 130.021805 38.0 154.997803 111.0 173.008499 156.0 174.0121 10.0 188.047897 14.0 217.458405 52.0 285.114197 10.0 290.987213 20.0 295.111511 15.0 303.293304 11.0 306.980713 10.0 309.186493 13.0 323.109711 15.0 326.082886 28.0 328.983093 21.0 333.243805 20.0 335.200714 11.0 339.103699 20.0 351.1008 12.0 353.208588 30.0 353.253906 15.0 356.980499 19.0 376.986115 20.0 378.979614 13.0 379.24881 12.0 395.092285 16.0 395.204498 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351082 PEPMASS=157.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 49.005 Da; putative annotation: N/A; putative formula: C2H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN24e:scan:15758 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351082 SCANS=29543 53.187199 15.0 54.487801 14.0 58.1581 17.0 64.923698 19.0 65.012901 182.0 66.008003 55.0 89.012802 94.0 90.007797 25.0 91.028397 218.0 92.023697 27.0 95.172699 17.0 101.166 19.0 102.008301 37.0 105.044403 21.0 106.039299 37.0 112.656898 16.0 113.059196 18.0 115.028503 687.0 116.023499 96.0 130.039505 721.0 157.037292 26.0 157.0504 999.0 157.085403 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351083 PEPMASS=271.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 128.1202 Da; putative annotation: N/A; putative formula: C8H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:8738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351083 SCANS=29544 127.1185 115.0 139.107498 60.0 199.1306 216.0 209.157196 369.0 225.113297 229.0 227.171005 999.0 253.141006 162.0 271.108002 168.0 271.128296 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351084 PEPMASS=859.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.3399 Da; putative annotation: (17E)-3-((2-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycard-17-enolide; putative formula: C35H52O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351084 SCANS=29545 71.012398 182.0 72.9916 20.0 73.028099 18.0 83.0121 15.0 85.028099 44.0 87.007202 23.0 89.023003 256.0 97.029099 15.0 99.007103 22.0 101.023003 236.0 103.038696 50.0 113.023102 170.0 115.0383 14.0 119.033699 112.0 125.023399 26.0 131.034393 24.0 142.266403 13.0 143.0336 166.0 145.050003 16.0 159.028198 13.0 161.044403 78.0 163.060303 102.0 179.055496 48.0 193.0896 15.0 205.070801 109.0 218.268097 15.0 247.081497 22.0 294.551605 13.0 352.135498 12.0 439.24939 20.0 450.852905 15.0 505.280701 37.0 651.338928 392.0 681.918274 15.0 813.393372 999.0 859.395874 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351085 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 148.0384 Da; putative annotation: N/A; putative formula: C6H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351085 SCANS=29546 59.013401 302.0 61.985401 101.0 71.008598 302.0 73.030098 86.0 85.032898 201.0 86.697098 86.0 87.008797 86.0 87.974998 86.0 89.022102 201.0 90.299599 86.0 92.792603 86.0 95.012299 201.0 97.022903 86.0 101.028 101.0 102.020699 86.0 111.006897 101.0 113.023804 999.0 114.268799 86.0 129.056503 86.0 130.997192 86.0 143.035995 86.0 155.083801 86.0 158.048599 86.0 165.032196 86.0 179.106293 86.0 181.035507 86.0 183.022598 86.0 197.030899 86.0 204.970505 86.0 206.975296 86.0 226.070404 86.0 229.208603 86.0 232.932098 86.0 311.167297 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351086 PEPMASS=478.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 82.0064 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_91NEG:scan:5231 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351086 SCANS=29547 71.014297 48.0 75.009201 34.0 85.030098 216.0 87.009399 31.0 89.024902 14.0 95.014603 106.0 99.009499 104.0 103.004402 21.0 113.025299 389.0 115.004501 27.0 116.929298 21.0 117.020203 44.0 117.929604 12.0 129.020493 28.0 147.046295 229.0 162.069901 18.0 175.026398 59.0 180.068207 20.0 188.085907 15.0 203.109695 11.0 253.1371 77.0 287.155304 118.0 302.178986 232.0 410.079498 13.0 478.212585 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351087 PEPMASS=443.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304728 Aristolochic acid C (delta mass: 117.0785 Da; putative annotation: N/A; putative formula: C5H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_08-03:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351087 SCANS=29548 59.013199 58.0 65.386902 36.0 73.0289 52.0 79.803902 40.0 85.341599 36.0 87.008499 80.0 88.040001 57.0 90.680397 44.0 96.008698 91.0 96.969398 108.0 105.987801 35.0 113.035797 50.0 114.056198 56.0 115.003601 52.0 116.071602 63.0 117.067101 36.0 118.2201 41.0 123.056297 50.0 124.040398 49.0 125.024101 40.0 127.051399 47.0 128.0354 119.0 129.830704 35.0 130.087494 116.0 132.030502 55.0 148.077103 78.0 149.023605 36.0 150.056198 71.0 159.066299 61.0 160.040298 106.0 162.056 479.0 163.059906 43.0 181.049194 47.0 181.134293 44.0 191.056305 42.0 192.066803 632.0 193.050903 56.0 193.072205 95.0 194.082397 62.0 198.023804 46.0 206.046005 999.0 207.049301 114.0 227.140198 289.0 228.143906 68.0 236.056595 712.0 237.060699 89.0 237.077103 87.0 253.084 67.0 313.077789 39.0 367.639313 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351088 PEPMASS=579.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 388.1886 Da; putative annotation: N/A; putative formula: C22H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351088 SCANS=29549 81.033302 30.0 83.012703 43.0 84.0205 25.0 85.028297 999.0 86.0317 54.0 89.023201 39.0 99.0439 102.0 101.023201 59.0 111.007599 177.0 113.023201 39.0 116.034302 102.0 116.049202 24.0 116.927399 91.0 121.028397 25.0 123.043999 61.0 125.023499 28.0 127.038902 123.0 129.018204 215.0 147.0289 88.0 149.023499 51.0 152.010498 38.0 153.054794 101.0 163.038803 32.0 164.046906 37.0 165.054993 38.0 167.034195 393.0 171.101807 67.0 182.020905 40.0 191.019196 68.0 193.051102 23.0 196.037292 60.0 197.044907 351.0 203.082199 262.0 204.085495 28.0 205.049896 35.0 209.0289 44.0 223.061096 82.0 229.145004 25.0 235.061493 28.0 245.093094 444.0 246.096603 87.0 253.0513 32.0 253.092804 61.0 265.071991 69.0 269.045685 47.0 284.03299 104.0 285.039703 76.0 300.027588 64.0 343.212799 336.0 344.216614 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351089 PEPMASS=224.808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 63.7629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_57NEG:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351089 SCANS=29550 58.363602 50.0 62.017799 55.0 67.749397 43.0 70.536903 54.0 71.014198 999.0 71.101402 60.0 72.6576 49.0 73.029701 110.0 73.236603 50.0 85.0299 228.0 87.0093 57.0 89.025101 824.0 91.902496 48.0 93.579498 49.0 96.9608 285.0 98.956596 49.0 101.022003 61.0 101.025101 685.0 104.928398 79.0 113.025398 530.0 119.035896 359.0 123.007202 89.0 124.0084 342.0 133.973297 50.0 141.868896 127.0 143.035797 114.0 143.865906 188.0 148.771393 46.0 148.781998 61.0 148.8013 77.0 148.811295 86.0 156.8965 86.0 162.840302 92.0 164.837494 260.0 166.834595 705.0 166.997406 626.0 178.835403 540.0 179.057205 138.0 224.565704 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351090 PEPMASS=571.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 390.132 Da; putative annotation: N/A; putative formula: C12H28N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351090 SCANS=29551 59.012402 740.0 66.010498 68.0 71.012199 331.0 73.028 999.0 73.285698 91.0 74.031601 96.0 83.012199 117.0 85.028198 100.0 89.023102 576.0 101.022697 260.0 125.023102 153.0 125.095596 189.0 130.953796 98.0 149.059998 472.0 149.070801 89.0 151.038406 121.0 161.059906 98.0 165.054901 723.0 166.061203 92.0 167.070206 826.0 169.085693 150.0 170.021393 144.0 172.026306 90.0 179.070206 947.0 181.049606 450.0 182.057098 137.0 187.095505 89.0 195.065201 259.0 199.133804 253.0 200.136597 126.0 211.059906 116.0 221.081604 170.0 239.812195 100.0 243.1241 807.0 244.126999 609.0 245.128998 243.0 250.964706 82.0 287.649811 113.0 315.125488 413.0 333.137085 151.0 343.896698 119.0 345.134796 392.0 363.144897 507.0 389.125305 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351091 PEPMASS=329.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-Methylphloracetophenone (delta mass: 148.0524 Da; putative annotation: N/A; putative formula: C9H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run270:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351091 SCANS=29552 59.013802 19.0 83.013802 22.0 93.034599 67.0 108.021797 19.0 110.000999 21.0 119.050301 26.0 121.029602 149.0 124.016602 29.0 135.045197 44.0 136.016693 47.0 137.024506 106.0 138.032303 459.0 145.029602 19.0 147.918396 21.0 149.024597 19.0 151.0401 46.0 152.011597 24.0 153.055695 41.0 161.024597 31.0 163.003693 35.0 163.039902 21.0 164.011703 64.0 165.019302 350.0 166.027206 976.0 173.060806 38.0 177.019501 33.0 179.035004 84.0 180.042892 19.0 181.050797 82.0 202.078796 264.0 202.095795 67.0 202.100601 40.0 205.014297 73.0 223.0616 19.0 223.076797 31.0 224.084305 123.0 252.079102 68.0 253.087204 27.0 267.102814 30.0 268.037903 43.0 269.081909 39.0 270.089813 59.0 283.061401 40.0 285.113312 948.0 296.069305 47.0 297.076904 44.0 311.092896 39.0 329.10321 999.0 329.138885 19.0 329.23349 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351092 PEPMASS=386.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 84.0543 Da; putative annotation: N/A; putative formula: CH4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351092 SCANS=29553 86.295799 38.0 100.0849 45.0 108.523399 32.0 109.094498 34.0 117.246201 33.0 123.040703 40.0 126.060204 97.0 126.985001 47.0 136.123901 48.0 147.020706 41.0 153.013107 43.0 161.175705 42.0 162.102707 57.0 169.051804 47.0 169.103394 43.0 170.041 32.0 175.108505 45.0 179.030396 43.0 189.574295 35.0 194.137207 36.0 197.920197 47.0 205.104904 66.0 206.590103 39.0 208.997299 42.0 212.142899 311.0 213.124603 86.0 214.140198 39.0 215.103897 53.0 224.817596 41.0 229.092606 43.0 230.151901 306.0 237.092896 60.0 239.018204 40.0 240.139404 419.0 241.118698 81.0 243.134995 45.0 256.139008 73.0 258.149109 999.0 258.406097 49.0 259.150604 65.0 261.074402 43.0 284.124786 89.0 289.73941 38.0 310.093689 41.0 323.719208 33.0 342.084106 34.0 358.212585 70.0 361.873993 48.0 385.552185 35.0 386.197388 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351093 PEPMASS=292.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile (delta mass: 25.9318 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_12HRS_A_LIPID_026_NEG_24April17_Polaroid_HSST-T3-A923:scan:13642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351093 SCANS=29554 103.919197 95.0 115.003601 91.0 133.163605 146.0 166.178802 104.0 173.927002 130.0 193.0793 88.0 232.008301 999.0 232.988297 254.0 248.084 112.0 274.116211 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351094 PEPMASS=416.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoroquefortine C (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:815_1mgmL_neg:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351094 SCANS=29555 66.436897 63.0 92.803398 58.0 96.271202 75.0 175.9655 68.0 176.0336 152.0 189.041107 399.0 190.048401 354.0 201.522293 69.0 217.596603 575.0 218.082397 69.0 219.465195 65.0 302.071014 67.0 303.142914 93.0 330.063202 312.0 346.094208 78.0 388.178802 126.0 416.173401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351095 PEPMASS=289.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 126.0687 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C8:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351095 SCANS=29556 59.013199 581.0 73.029198 189.0 74.9487 119.0 75.008202 222.0 75.405998 128.0 85.029297 183.0 87.044701 201.0 97.029198 215.0 99.045403 172.0 103.040298 474.0 123.082001 161.0 126.722298 135.0 145.050903 186.0 172.324203 128.0 183.103394 176.0 215.093903 147.0 227.093399 197.0 252.772598 137.0 289.130096 517.0 289.165985 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351096 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351096 SCANS=29557 51.7953 51.0 59.012501 573.0 65.978203 61.0 69.033203 113.0 70.0923 115.0 70.096199 134.0 71.012398 262.0 72.992104 62.0 75.007103 55.0 85.028099 77.0 89.023003 64.0 95.048798 135.0 101.022797 116.0 111.080002 304.0 115.001801 69.0 133.012604 82.0 135.028595 63.0 145.759995 58.0 151.059494 114.0 155.070099 639.0 197.081802 67.0 216.947998 69.0 217.070206 132.0 289.129211 503.0 333.061615 220.0 333.120209 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351097 PEPMASS=719.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 374.1744 Da; putative annotation: N/A; putative formula: C15H30N6O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F4_neg:scan:2301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351097 SCANS=29558 53.563499 16.0 68.994698 67.0 85.028297 19.0 108.021004 17.0 109.028397 29.0 112.984802 112.0 119.049202 20.0 121.028603 45.0 122.036598 44.0 123.0439 38.0 135.044205 18.0 136.015793 17.0 137.023499 20.0 145.028 16.0 147.044403 20.0 149.023605 72.0 149.059601 27.0 150.031403 280.0 151.037399 41.0 163.039307 32.0 164.047195 133.0 165.054993 999.0 166.058594 101.0 175.039307 47.0 176.047302 237.0 177.051407 37.0 179.070801 57.0 188.047699 21.0 190.063004 40.0 191.070801 743.0 192.074203 90.0 203.070099 18.0 217.514404 96.0 221.081696 26.0 294.091492 17.0 296.103607 21.0 297.111908 33.0 298.117615 20.0 303.289398 26.0 312.100708 35.0 313.143494 15.0 324.096893 16.0 327.123413 184.0 328.128387 53.0 339.126099 23.0 346.1427 54.0 349.201599 16.0 357.134399 52.0 361.165985 408.0 362.170288 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351098 PEPMASS=556.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100610 Thymidine-5'-diphosphate|dTDP|deoxy-TDP|Deoxythymidine 5'-diphosphate|Thymidine 5'-diphosphate (delta mass: 155.0955 Da; putative annotation: N/A; putative formula: C8H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:4:scan:5084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351098 SCANS=29559 70.739098 14.0 75.293198 14.0 78.959503 999.0 87.835403 13.0 89.306 14.0 96.970802 66.0 125.036201 37.0 158.9245 564.0 176.934296 22.0 176.994904 54.0 181.532303 15.0 256.962402 316.0 268.9599 25.0 269.994812 33.0 274.973907 31.0 314.020111 98.0 383.00531 177.0 390.902496 20.0 401.015686 92.0 556.109985 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351099 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 163.997 Da; putative annotation: N/A; putative formula: C5N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351099 SCANS=29560 59.012901 270.0 59.0275 30.0 73.029297 100.0 85.029404 36.0 87.003799 36.0 87.014397 109.0 89.023499 111.0 89.029099 37.0 92.9851 301.0 101.0289 216.0 113.023201 125.0 119.033302 405.0 121.026901 129.0 137.062805 709.0 143.035797 93.0 156.063797 98.0 161.043106 198.0 163.044296 225.0 181.0504 999.0 263.152588 190.0 325.978088 282.0 326.009888 212.0 343.085907 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351100 PEPMASS=353.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351100 SCANS=29561 51.294601 17.0 58.373299 19.0 59.013199 214.0 65.682999 22.0 71.013298 98.0 73.029099 21.0 85.029198 84.0 89.0243 48.0 101.024399 144.0 113.024498 61.0 134.531204 23.0 139.338593 21.0 144.209702 19.0 161.045593 190.0 191.019897 72.0 191.055298 59.0 193.351303 21.0 218.465607 22.0 260.126007 22.0 293.124207 999.0 317.093414 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351101 PEPMASS=353.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 47.0084 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2674_neg:scan:4640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351101 SCANS=29562 53.016201 73.0 59.013401 256.0 64.096802 63.0 71.013496 544.0 72.016899 285.0 73.029198 159.0 79.868103 68.0 79.957001 101.0 80.964996 87.0 83.013603 75.0 84.883102 71.0 85.029297 172.0 86.0326 83.0 91.097801 66.0 96.960098 83.0 101.0243 296.0 102.027802 278.0 113.024399 278.0 114.027702 298.0 115.227203 67.0 116.907097 302.0 139.076004 72.0 144.0383 83.0 160.033295 98.0 161.045593 498.0 162.048798 999.0 178.295395 78.0 190.044006 182.0 211.677094 92.0 215.009598 144.0 215.997192 334.0 216.012207 99.0 217.005203 781.0 217.015305 93.0 231.020401 65.0 292.162811 90.0 294.474915 62.0 303.0466 130.0 306.954407 74.0 307.958313 259.0 310.174103 191.0 318.069397 70.0 346.845612 68.0 354.030914 61.0 354.055389 300.0 354.1091 263.0 354.144501 95.0 354.165497 322.0 354.200714 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351102 PEPMASS=244.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 81.0575 Da; putative annotation: N/A; putative formula: C5H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351102 SCANS=29563 59.014198 577.0 61.9884 227.0 66.036301 35.0 80.051903 105.0 115.041397 23.0 122.0354 189.0 125.036499 72.0 139.087402 151.0 142.064804 999.0 142.074203 267.0 153.0672 185.0 156.080795 454.0 166.064697 55.0 170.060699 209.0 180.079193 330.0 182.094498 202.0 184.075302 116.0 184.107193 116.0 198.094803 301.0 200.071701 151.0 200.161804 136.0 226.086197 128.0 244.099899 217.0 244.190201 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351103 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 61.1146 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Mayo036_pool_L_084_NEG_17Mar17_Lola-WCSH7906:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351103 SCANS=29564 139.239807 204.0 165.293304 156.0 166.089294 182.0 167.149506 211.0 169.279999 502.0 183.138397 349.0 195.0616 266.0 209.220505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351104 PEPMASS=688.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 509.1525 Da; putative annotation: N/A; putative formula: C17H28N5O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351104 SCANS=29565 50.014 13.0 52.5186 13.0 55.4594 14.0 59.013199 50.0 71.013397 66.0 77.309601 15.0 87.008499 999.0 89.024101 143.0 101.024498 34.0 113.0243 38.0 118.473801 19.0 119.034798 72.0 123.045403 20.0 130.344604 16.0 132.402298 16.0 134.024399 35.0 135.7677 18.0 152.0354 56.0 179.056107 77.0 227.854294 18.0 294.017487 21.0 391.280792 17.0 395.487091 18.0 423.695587 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351105 PEPMASS=727.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 382.163 Da; putative annotation: N/A; putative formula: C14H23N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351105 SCANS=29566 85.6586 32.0 122.037697 41.0 134.037796 67.0 135.045898 70.0 146.038895 85.0 149.062103 397.0 161.062195 151.0 164.048904 68.0 165.057098 426.0 165.787598 32.0 166.064606 113.0 167.055603 73.0 167.072906 920.0 173.541397 227.0 179.073105 999.0 180.076004 51.0 183.464096 30.0 221.084 211.0 267.543793 34.0 313.580597 29.0 315.128204 175.0 327.127289 111.0 345.138885 122.0 363.149109 718.0 364.150208 42.0 629.210327 33.0 693.484375 31.0 721.709717 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351106 PEPMASS=491.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 340.0796 Da; putative annotation: N/A; putative formula: C10H13N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351106 SCANS=29567 71.013199 352.0 73.028702 51.0 87.008301 56.0 89.023598 545.0 101.023804 132.0 113.023903 141.0 121.028801 105.0 125.023499 163.0 131.0336 181.0 137.024399 74.0 145.049606 213.0 149.044495 239.0 151.039001 610.0 163.796097 55.0 169.012894 113.0 173.539307 682.0 177.001495 65.0 177.018295 999.0 178.023193 65.0 191.054596 99.0 207.472305 66.0 275.020111 100.0 291.437012 57.0 293.0867 749.0 294.093109 55.0 300.997314 178.0 313.055603 81.0 339.071594 175.0 491.081299 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351107 PEPMASS=394.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam A (delta mass: 130.0441 Da; putative annotation: N/A; putative formula: C6H10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El2243_25:scan:4770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351107 SCANS=29568 50.9151 14.0 56.723499 16.0 60.4165 15.0 69.991501 15.0 71.012802 34.0 84.816101 15.0 101.023201 85.0 132.080597 25.0 146.938904 17.0 147.044205 61.0 162.977295 15.0 164.070602 999.0 165.074799 42.0 206.082108 21.0 232.057693 35.0 236.091705 101.0 240.063202 30.0 244.058701 40.0 253.316498 16.0 258.074097 450.0 259.078094 37.0 270.074097 40.0 302.062286 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351108 PEPMASS=318.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Asp (delta mass: 71.0366 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_28:scan:5960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351108 SCANS=29569 50.147099 22.0 52.375198 24.0 56.843899 22.0 71.012703 109.0 71.533302 23.0 72.952103 23.0 78.583702 21.0 78.957603 46.0 83.764099 21.0 87.049698 33.0 87.055199 350.0 88.0392 97.0 88.932503 24.0 96.008003 999.0 96.023598 23.0 96.968201 42.0 97.011299 34.0 114.0186 43.0 115.002502 794.0 118.420799 22.0 124.039398 33.0 132.029099 689.0 141.065506 36.0 166.012894 21.0 168.029205 801.0 168.0457 31.0 173.317703 24.0 174.069595 24.0 184.071793 791.0 185.055603 36.0 185.073303 39.0 202.081894 57.0 214.990707 39.0 232.9832 28.0 256.094299 61.0 278.704407 30.0 278.983185 32.0 286.390289 23.0 300.083099 589.0 300.863586 32.0 301.084503 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351109 PEPMASS=227.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 101.9262 Da; putative annotation: N/A; putative formula: C2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048144TP00_1Philic_P3A1_01_14251:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351109 SCANS=29570 35.240601 110.0 41.003899 210.0 41.9981 210.0 46.999401 168.0 79.9562 157.0 82.029999 744.0 82.419098 78.0 83.033798 104.0 87.009201 93.0 98.0252 643.0 99.925903 513.0 99.942596 123.0 100.077103 87.0 100.9338 662.0 101.930397 115.0 108.0214 110.0 109.931999 134.0 115.920898 125.0 116.924698 142.0 121.969398 91.0 126.020897 999.0 126.055199 74.0 126.905098 85.0 127.927299 98.0 128.035095 467.0 135.950394 104.0 141.060196 119.0 147.950195 106.0 156.053497 87.0 157.097397 76.0 163.943497 83.0 165.960403 520.0 165.991806 795.0 167.989899 100.0 169.926697 125.0 170.011597 98.0 181.954102 108.0 184.0009 182.0 188.023895 115.0 201.031998 104.0 209.949402 136.0 210.074997 106.0 210.550003 66.0 213.962296 104.0 227.061401 136.0 227.103699 108.0 227.132202 104.0 227.9599 193.0 228.043701 66.0 228.070206 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351110 PEPMASS=927.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00180737-03_C21H24N2O10_Uridine, 2'-acetate 3'-(2,4-dimethoxy-6-methylbenzoate) (delta mass: 464.1437 Da; putative annotation: N/A; putative formula: C24H25N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8221:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351110 SCANS=29571 78.931999 11.0 101.937897 13.0 106.035599 19.0 110.022903 54.0 111.020302 84.0 112.039001 62.0 119.049698 22.0 120.044998 12.0 121.066002 169.0 122.023102 19.0 124.038696 32.0 127.0401 10.0 134.0215 22.0 135.048798 41.0 137.025604 17.0 137.053406 17.0 138.055099 34.0 149.056198 35.0 150.053406 18.0 151.076996 502.0 152.034805 24.0 153.030701 176.0 162.028305 10.0 164.039093 24.0 165.055893 40.0 166.055099 12.0 176.070801 12.0 182.0466 44.0 189.047501 10.0 195.065598 999.0 196.068802 33.0 214.056305 15.0 224.054596 75.0 225.053894 64.0 267.064911 43.0 286.10321 19.0 288.093811 11.0 304.118103 12.0 330.099701 15.0 378.084015 10.0 378.114288 26.0 380.158997 10.0 420.131104 438.0 421.126587 61.0 462.200714 34.0 463.134399 93.0 464.136505 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351111 PEPMASS=425.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Bromo-4H,5H-pyrrolo[1,2-a]quinoxalin-4-one (delta mass: 164.0565 Da; putative annotation: N/A; putative formula: C4H4N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351111 SCANS=29572 61.985199 210.0 78.916199 999.0 79.952103 53.0 80.912498 263.0 83.042603 53.0 84.007202 210.0 89.019798 53.0 95.030602 53.0 96.952797 158.0 118.992798 105.0 130.080002 53.0 152.985703 53.0 166.010895 45.0 168.992004 53.0 181.051407 53.0 183.137497 45.0 198.989899 45.0 201.048996 53.0 214.966095 53.0 222.955597 45.0 230.992706 53.0 241.057999 53.0 243.023697 53.0 254.969406 53.0 258.014709 53.0 277.194885 53.0 279.02301 53.0 291.191193 53.0 297.132812 53.0 305.112305 53.0 313.237396 53.0 321.088806 53.0 329.243896 53.0 335.233093 53.0 337.093506 53.0 339.072906 53.0 343.070007 53.0 345.1008 158.0 355.323608 105.0 362.124512 53.0 379.035309 53.0 380.972198 105.0 381.128601 53.0 383.3349 53.0 389.165588 53.0 395.026398 53.0 409.124695 53.0 425.102997 158.0 425.26239 105.0 425.372498 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351112 PEPMASS=624.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 443.1592 Da; putative annotation: N/A; putative formula: C24H21N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D4:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351112 SCANS=29573 58.911499 154.0 59.013199 986.0 71.013298 591.0 73.029297 190.0 74.755402 160.0 83.236 182.0 89.024101 855.0 89.272301 194.0 101.0242 829.0 102.795898 161.0 113.0242 234.0 119.035004 216.0 138.032806 232.0 153.056107 999.0 163.058502 196.0 214.502502 196.0 233.082794 251.0 404.149994 269.0 411.824188 206.0 419.171692 822.0 581.223816 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351113 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 110.0734 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351113 SCANS=29574 57.033298 86.0 59.012699 225.0 60.004299 77.0 69.0336 101.0 71.012703 164.0 72.992203 383.0 73.028397 267.0 75.007797 577.0 80.964104 146.0 83.012703 109.0 85.028397 200.0 87.007896 416.0 87.0438 197.0 95.049103 83.0 97.028397 166.0 99.006798 121.0 99.043701 95.0 99.575996 107.0 101.023102 200.0 107.049301 76.0 109.064903 95.0 110.023903 128.0 111.043999 182.0 113.023399 187.0 113.058998 125.0 115.039001 138.0 123.044701 130.0 123.081299 89.0 125.059303 145.0 127.038498 127.0 137.059601 132.0 141.055099 150.0 143.0336 146.0 151.075699 84.0 167.069199 98.0 181.085999 114.0 220.445999 500.0 251.803497 92.0 303.098602 106.0 303.138794 265.0 307.957092 93.0 311.117004 258.0 315.103302 120.0 329.086609 157.0 329.124786 210.0 347.090912 347.0 347.134186 999.0 347.17099 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351114 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 397.2248 Da; putative annotation: N/A; putative formula: C24H31NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351114 SCANS=29575 99.043503 37.0 100.017097 84.0 101.026001 67.0 102.028099 39.0 102.0989 32.0 103.000702 66.0 112.985802 133.0 113.024399 189.0 125.0252 62.0 126.029198 68.0 176.965897 61.0 233.597397 29.0 246.292099 29.0 249.768799 29.0 259.532501 29.0 264.028412 30.0 305.197815 296.0 333.130096 39.0 342.861115 29.0 343.962189 32.0 345.944214 29.0 362.941101 118.0 364.933411 84.0 414.865692 29.0 419.242615 56.0 436.993805 29.0 437.241699 363.0 438.247192 203.0 439.161896 32.0 439.246002 61.0 451.230988 44.0 478.822296 39.0 479.145203 45.0 479.251099 999.0 479.306793 44.0 479.366699 30.0 479.395813 41.0 479.609711 50.0 479.691101 85.0 479.742798 38.0 480.200012 34.0 480.255615 233.0 480.404907 49.0 480.433197 29.0 480.741211 45.0 480.818695 39.0 480.9729 37.0 481.260803 60.0 482.512207 33.0 501.94519 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351115 PEPMASS=236.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 94.0598 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_04-03:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351115 SCANS=29576 73.029198 57.0 77.576797 49.0 85.382401 55.0 85.7407 48.0 87.008598 96.0 87.056198 311.0 87.924896 61.0 93.045403 53.0 94.029701 130.0 96.969398 118.0 99.367699 61.0 102.948997 76.0 103.920097 219.0 105.776802 58.0 107.013496 61.0 108.045403 70.0 109.029404 191.0 112.694801 58.0 119.061302 60.0 121.029701 143.0 122.060997 115.0 135.447693 65.0 138.019897 167.0 138.056198 152.0 146.060593 64.0 146.938095 51.0 147.045395 104.0 149.187302 60.0 150.092499 52.0 150.802307 55.0 152.071899 79.0 163.088593 73.0 164.071899 193.0 168.028 69.0 168.612701 59.0 178.884903 66.0 178.994095 48.0 191.082703 149.0 192.066803 999.0 193.050995 168.0 193.070404 151.0 193.087601 67.0 193.907501 80.0 193.954697 49.0 194.082306 134.0 207.066803 70.0 235.061905 69.0 235.109497 168.0 236.056793 298.0 236.112106 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351116 PEPMASS=611.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 429.299 Da; putative annotation: N/A; putative formula: C25H39N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060075:scan:3487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351116 SCANS=29577 163.726303 60.0 164.066498 51.0 164.185196 54.0 166.495102 52.0 166.755493 49.0 176.0186 51.0 202.391403 63.0 213.683701 56.0 230.515503 59.0 251.194595 49.0 297.959595 61.0 320.119995 59.0 338.571899 57.0 359.296387 107.0 369.170502 61.0 407.543304 49.0 417.337006 93.0 433.253815 56.0 435.350311 67.0 461.230194 60.0 464.002411 48.0 486.693604 63.0 488.20459 60.0 493.353485 205.0 519.654785 98.0 519.692078 52.0 525.336914 69.0 525.402222 62.0 525.507385 110.0 525.563416 74.0 525.735901 98.0 525.859985 264.0 525.897522 210.0 525.939087 324.0 525.969299 372.0 526.008118 154.0 526.037903 236.0 526.177979 70.0 526.258179 77.0 526.338623 60.0 529.101929 57.0 551.35907 129.0 562.380127 54.0 565.226685 59.0 593.369629 999.0 594.37262 331.0 602.398499 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351117 PEPMASS=215.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 5.9656 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-3-E186_IR002__326:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351117 SCANS=29578 53.599998 135.0 55.553699 128.0 59.012199 999.0 63.676102 159.0 63.8713 154.0 70.282097 168.0 71.012199 776.0 75.664001 147.0 85.057404 166.0 89.023003 382.0 95.012299 179.0 101.022903 228.0 116.3302 166.0 142.201004 180.0 191.054504 194.0 215.031296 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351118 PEPMASS=903.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 740.3118 Da; putative annotation: N/A; putative formula: C39H40N12O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351118 SCANS=29579 52.5807 15.0 59.012402 294.0 59.138802 15.0 65.596703 18.0 69.033302 23.0 71.012299 56.0 73.028099 187.0 85.027901 49.0 87.043404 22.0 89.023003 129.0 95.048698 53.0 99.0438 158.0 101.023102 293.0 103.038696 110.0 115.038902 116.0 116.2043 18.0 119.033798 48.0 121.064499 39.0 131.033997 101.0 143.033798 197.0 145.049805 24.0 149.450394 18.0 163.059906 167.0 163.150604 19.0 175.096893 50.0 189.128296 98.0 205.070999 232.0 207.138504 489.0 209.527405 17.0 233.1194 23.0 251.128906 999.0 269.141998 27.0 298.778198 17.0 431.792603 20.0 450.050903 22.0 577.25177 92.0 693.132324 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351119 PEPMASS=535.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 341.0992 Da; putative annotation: N/A; putative formula: C12H27NO2P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351119 SCANS=29580 50.4739 37.0 50.6562 43.0 57.0345 132.0 59.013901 335.0 68.995697 94.0 71.013901 550.0 83.014 70.0 84.021698 61.0 85.029602 713.0 89.024498 78.0 93.971603 41.0 95.013802 177.0 102.9571 52.0 112.396202 45.0 112.624901 40.0 112.985703 85.0 113.024597 999.0 116.563797 46.0 117.134903 42.0 145.029694 86.0 151.669205 50.0 165.092194 176.0 176.087906 51.0 179.108307 141.0 196.885895 46.0 227.071701 78.0 305.44281 51.0 312.389404 48.0 318.45401 57.0 341.536011 65.0 355.175812 51.0 358.047485 48.0 399.991211 48.0 417.999695 55.0 427.662506 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351120 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 74.0583 Da; putative annotation: N/A; putative formula: CH6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-038828240_L_194_NEG_16Oct16_Lola-WCSH8005:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351120 SCANS=29581 57.202499 14.0 59.143299 11.0 73.147598 21.0 87.161301 127.0 95.271698 16.0 97.183098 11.0 99.1754 28.0 101.117401 25.0 113.186501 33.0 127.119904 58.0 137.158096 23.0 139.167999 12.0 143.1474 38.0 145.016907 109.0 153.032303 71.0 155.164001 84.0 157.039795 15.0 161.108093 38.0 169.160995 12.0 171.140594 48.0 173.084198 16.0 179.207901 18.0 183.103104 13.0 184.261795 10.0 185.068695 98.0 195.461807 14.0 197.208298 69.0 199.093903 123.0 201.134903 101.0 215.123306 269.0 217.344604 38.0 223.153702 15.0 224.977707 11.0 231.122192 13.0 241.117905 999.0 258.946289 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351121 PEPMASS=227.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 67.9899 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_502:scan:6439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351121 SCANS=29582 68.888 51.0 69.251099 54.0 80.2285 55.0 90.8452 63.0 91.018898 116.0 102.988503 90.0 105.266998 66.0 135.008499 138.0 143.050003 141.0 155.069702 59.0 159.045395 113.0 163.363998 59.0 171.045105 227.0 182.037094 136.0 183.045197 158.0 198.033096 176.0 199.039993 126.0 206.689407 64.0 226.027206 575.0 227.035095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351122 PEPMASS=694.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 309.1575 Da; putative annotation: N/A; putative formula: C16H23NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3167 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351122 SCANS=29583 179.071396 18.0 190.0242 17.0 190.026596 24.0 190.029099 20.0 205.036804 19.0 205.039597 51.0 205.042404 183.0 205.045197 489.0 205.048004 819.0 205.050797 999.0 205.053604 737.0 205.056305 416.0 205.059097 131.0 205.061905 36.0 206.048401 25.0 206.051193 42.0 206.054001 53.0 206.056793 41.0 206.059601 24.0 221.079407 19.0 221.082504 23.0 223.050293 20.0 223.053406 67.0 223.056595 136.0 223.059692 208.0 223.062897 203.0 223.066101 130.0 223.069199 62.0 223.072403 17.0 247.054596 38.0 247.058197 63.0 247.061905 72.0 247.065598 51.0 247.069305 27.0 265.063995 21.0 265.068115 35.0 265.072205 44.0 265.076294 32.0 265.080414 18.0 294.127991 21.0 294.132812 32.0 294.137604 31.0 294.142395 20.0 325.089508 24.0 325.095093 25.0 385.1026 33.0 385.109711 52.0 385.116913 56.0 385.124115 37.0 385.131195 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351123 PEPMASS=473.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Volemitol (delta mass: 262.0996 Da; putative annotation: N/A; putative formula: C11H22N2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H8:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351123 SCANS=29584 57.769699 136.0 59.013199 899.0 71.013397 466.0 85.007599 215.0 85.029404 159.0 87.044601 168.0 89.0242 404.0 99.008598 192.0 101.0242 311.0 111.081596 261.0 118.924202 228.0 119.079697 164.0 121.722397 171.0 125.097397 999.0 149.097702 220.0 159.137497 165.0 165.0923 313.0 166.444397 183.0 167.108002 362.0 173.082703 291.0 185.119293 327.0 187.097702 787.0 193.065704 154.0 211.098007 299.0 261.136505 230.0 293.118713 300.0 473.181396 773.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351124 PEPMASS=524.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 183.054 Da; putative annotation: N/A; putative formula: C9H13NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_3_3:scan:2577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351124 SCANS=29585 59.013401 78.0 61.984501 161.0 85.0327 47.0 89.023499 48.0 101.023003 385.0 113.024902 54.0 119.0345 111.0 134.046997 177.0 161.046295 194.0 179.057007 581.0 221.067993 797.0 263.076111 373.0 323.096405 184.0 367.9151 98.0 383.112701 250.0 383.129791 350.0 424.115814 999.0 434.134186 319.0 463.982605 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351125 PEPMASS=674.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 481.4489 Da; putative annotation: N/A; putative formula: C30H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351125 SCANS=29586 57.0336 21.0 59.012798 103.0 61.987499 11.0 71.012901 263.0 72.992104 57.0 74.942001 30.0 75.007797 52.0 75.265099 11.0 77.793999 11.0 85.028603 204.0 87.007896 91.0 89.023499 71.0 99.007896 38.0 101.023598 12.0 103.0028 24.0 113.023697 394.0 113.085999 12.0 117.0186 19.0 131.034607 19.0 157.013199 13.0 169.159393 27.0 175.024307 28.0 193.034897 34.0 240.197205 10.0 247.698395 11.0 303.3638 103.0 433.251312 12.0 480.444 24.0 498.452087 87.0 656.474182 29.0 674.485229 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351126 PEPMASS=429.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 86.0366 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351126 SCANS=29587 53.4151 68.0 54.1572 70.0 59.012402 247.0 71.012497 353.0 75.082497 69.0 85.028 135.0 89.023201 75.0 99.072601 68.0 101.022903 232.0 103.143402 69.0 124.112602 82.0 136.967499 68.0 251.113403 680.0 270.302002 91.0 348.493805 68.0 383.155609 999.0 429.048615 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351127 PEPMASS=295.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 144.0421 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T20_Final:scan:4980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351127 SCANS=29588 51.288601 36.0 56.559299 38.0 59.013199 876.0 60.016602 39.0 61.229198 44.0 63.904499 44.0 67.091202 42.0 68.5569 49.0 71.013298 479.0 71.2696 42.0 80.392601 45.0 82.3004 48.0 87.564102 44.0 88.539597 47.0 89.024101 999.0 91.914101 81.0 95.013702 44.0 99.0243 50.0 101.0242 584.0 101.9627 46.0 102.027802 56.0 103.212097 48.0 108.123703 50.0 112.927597 43.0 113.024597 198.0 117.18 53.0 119.034897 400.0 120.832397 54.0 137.598099 57.0 143.035294 54.0 163.334702 51.0 167.526901 54.0 187.758606 47.0 189.092606 98.0 207.030106 53.0 236.529297 53.0 273.524414 61.0 295.103302 991.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351128 PEPMASS=858.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.6242 Da; putative annotation: N/A; putative formula: C43H79N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351128 SCANS=29589 71.012802 625.0 73.028503 19.0 83.012802 24.0 85.028503 41.0 87.007797 29.0 88.039398 15.0 89.023499 999.0 95.012901 31.0 101.023598 700.0 113.023697 300.0 119.034401 262.0 131.0345 48.0 143.034698 66.0 149.045395 24.0 161.045395 43.0 179.056 56.0 239.238205 44.0 278.24881 13.0 280.264099 105.0 290.248688 13.0 308.259094 36.0 323.331512 77.0 351.326508 20.0 353.341888 18.0 369.337189 57.0 394.368713 101.0 604.608704 12.0 614.591675 11.0 632.600098 478.0 650.610718 101.0 812.664307 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351129 PEPMASS=441.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C14H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351129 SCANS=29590 55.018002 215.0 57.0336 252.0 59.012901 951.0 71.012901 815.0 72.992104 590.0 73.028503 999.0 75.007896 493.0 85.028702 515.0 87.008003 441.0 87.044098 249.0 89.023399 582.0 95.049202 198.0 97.028603 612.0 99.007698 250.0 99.043999 379.0 101.023201 441.0 110.089996 164.0 111.007797 255.0 111.044197 312.0 113.023697 448.0 121.064903 252.0 123.044601 390.0 125.0242 206.0 125.059601 221.0 127.0392 367.0 131.034393 190.0 137.060593 334.0 151.075394 191.0 153.054703 163.0 153.092194 209.0 155.070801 235.0 163.075806 311.0 165.092896 191.0 175.075195 228.0 193.087006 194.0 217.088806 215.0 219.103607 212.0 219.763702 376.0 219.789993 903.0 233.116302 206.0 247.101196 155.0 319.155792 266.0 337.169586 219.0 416.598114 206.0 441.178009 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351130 PEPMASS=537.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 346.1042 Da; putative annotation: N/A; putative formula: C12H19N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:4295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351130 SCANS=29591 57.033501 64.0 71.012802 17.0 83.012703 23.0 84.020401 15.0 85.011803 12.0 85.028397 999.0 85.041199 20.0 86.031799 21.0 111.007599 145.0 123.043999 40.0 127.038803 14.0 129.018204 468.0 130.021896 10.0 136.051605 13.0 147.028793 134.0 154.997299 10.0 167.033905 234.0 173.008102 142.0 177.054794 10.0 191.018799 102.0 195.065308 225.0 207.065094 15.0 235.060501 59.0 263.091705 47.0 297.060303 51.0 325.09259 47.0 341.050812 45.0 369.081604 30.0 387.09259 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351131 PEPMASS=443.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 101.9399 Da; putative annotation: N/A; putative formula: C2H-2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096847_n:scan:160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351131 SCANS=29592 50.730099 23.0 50.9552 22.0 52.434299 22.0 57.032799 38.0 59.012299 51.0 66.636597 24.0 71.012199 91.0 74.915604 27.0 85.027901 55.0 87.007301 68.0 89.022903 73.0 95.6576 27.0 96.958702 999.0 98.954102 33.0 101.022797 71.0 111.007599 30.0 113.023102 150.0 118.940598 37.0 151.0392 36.0 153.149902 25.0 161.044006 57.0 170.701096 29.0 179.056396 47.0 323.099792 85.0 442.666107 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351132 PEPMASS=560.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenylosuccinic acid (delta mass: 97.9763 Da; putative annotation: N/A; putative formula: C2H-2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351132 SCANS=29593 96.959396 64.0 250.061996 153.0 462.059814 481.0 462.077209 999.0 462.096588 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351133 PEPMASS=323.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 144.1639 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:BLK04_NEG:scan:4010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351133 SCANS=29594 52.519798 23.0 54.304199 17.0 59.012501 196.0 71.012398 387.0 73.028099 31.0 83.012604 36.0 85.028099 251.0 87.0075 30.0 89.023003 76.0 95.012497 90.0 99.0075 35.0 101.022797 64.0 113.023003 415.0 161.0439 55.0 170.879898 19.0 199.169296 43.0 201.314407 18.0 207.478806 23.0 209.028397 22.0 252.582993 27.0 255.232605 514.0 255.259506 22.0 308.73819 21.0 314.279388 19.0 323.098206 999.0 323.165985 59.0 323.22049 285.0 323.255402 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351134 PEPMASS=346.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 121.0647 Da; putative annotation: N/A; putative formula: C6H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D007d0:scan:3414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351134 SCANS=29595 56.874901 94.0 60.5863 92.0 65.013 245.0 66.0084 292.0 67.856201 109.0 71.3685 103.0 75.313904 120.0 82.039497 150.0 90.256599 103.0 97.347702 110.0 104.917198 98.0 106.039803 999.0 107.0354 111.0 120.055603 149.0 131.035294 135.0 132.055893 139.0 145.050903 152.0 159.067093 154.0 214.920303 125.0 223.074997 122.0 237.091995 142.0 239.105194 145.0 277.121307 118.0 292.133209 143.0 303.727814 130.0 304.129913 162.0 319.14209 143.0 346.156006 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351135 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 29.9742 Da; putative annotation: N/A; putative formula: H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351135 SCANS=29596 56.116402 57.0 56.779099 44.0 57.078098 51.0 59.013199 148.0 66.967102 57.0 71.013298 85.0 78.986397 49.0 79.830704 58.0 80.520798 54.0 81.987602 55.0 89.004898 58.0 89.0242 114.0 101.0243 77.0 113.042603 56.0 122.461197 55.0 123.008797 147.0 125.024399 218.0 130.545303 58.0 132.959396 107.0 133.560699 76.0 151.003693 259.0 169.014297 999.0 170.017502 134.0 211.024994 167.0 213.824997 61.0 219.816895 60.0 236.045197 57.0 265.902313 66.0 271.04599 148.0 283.088501 66.0 297.6203 65.0 315.08551 64.0 331.0672 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351136 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 106.0783 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351136 SCANS=29597 52.670898 52.0 57.033501 257.0 59.012901 342.0 71.012901 104.0 72.991997 138.0 73.028503 210.0 75.007698 116.0 83.049301 109.0 85.028603 187.0 87.007698 999.0 87.044197 103.0 89.023499 76.0 95.049301 77.0 97.028397 125.0 97.064796 215.0 99.007698 49.0 99.044098 218.0 101.023499 133.0 111.007599 325.0 111.0439 111.0 113.023003 85.0 113.0597 145.0 115.039001 84.0 116.927803 66.0 123.080803 85.0 125.059799 172.0 127.039299 326.0 129.054901 86.0 135.080902 48.0 139.039307 71.0 139.075897 117.0 143.070602 136.0 151.076096 69.0 157.050507 55.0 159.065598 51.0 160.841293 162.0 165.091003 54.0 167.070297 87.0 185.081406 63.0 215.056595 64.0 219.408005 132.0 219.434006 106.0 311.151398 77.0 313.131287 64.0 323.718994 53.0 329.15979 158.0 369.304596 47.0 373.106903 105.0 373.151794 290.0 373.192291 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351137 PEPMASS=216.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:7_b1t1_Nrp:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351137 SCANS=29598 58.028599 19.0 68.997101 36.0 87.007797 12.0 101.038399 40.0 107.060997 11.0 115.054298 21.0 116.049599 35.0 117.033897 17.0 117.069801 13.0 118.065201 40.0 125.010597 21.0 130.041397 15.0 131.049103 36.0 144.0448 211.0 144.626907 11.0 145.065094 40.0 146.060394 74.0 156.0578 10.0 157.052307 24.0 158.036697 30.0 160.076401 35.0 161.060303 171.0 170.060593 36.0 171.044296 33.0 172.039703 49.0 172.075806 52.0 172.092194 10.0 173.047394 36.0 173.060699 27.0 174.055496 86.0 188.071106 141.0 189.055206 19.0 198.055801 12.0 199.946304 11.0 201.042801 999.0 216.065002 101.0 216.113998 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351138 PEPMASS=255.822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 36.8935 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_19:scan:4552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351138 SCANS=29599 67.112503 56.0 67.1166 60.0 99.853798 54.0 112.075302 52.0 112.986397 68.0 134.888794 463.0 134.901993 262.0 136.885193 302.0 136.898697 214.0 146.429901 91.0 184.872803 99.0 218.929703 70.0 219.830399 729.0 219.857895 999.0 239.446899 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351139 PEPMASS=192.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 43.9132 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351139 SCANS=29600 54.307598 37.0 57.0336 62.0 59.012901 512.0 60.599201 36.0 61.9874 999.0 68.9618 35.0 71.012901 267.0 72.992104 327.0 73.028503 90.0 75.007698 195.0 82.063004 34.0 85.028603 157.0 87.007797 87.0 89.023399 98.0 96.395203 40.0 99.007698 57.0 101.023499 87.0 102.960999 38.0 103.002701 266.0 113.023499 216.0 120.056 41.0 120.949898 39.0 129.018494 123.0 130.040405 71.0 131.033997 52.0 135.029099 55.0 139.208206 38.0 147.029297 203.0 157.458801 42.0 164.963303 259.0 165.422302 38.0 192.958694 54.0 193.034805 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351140 PEPMASS=509.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 300.1323 Da; putative annotation: N/A; putative formula: C13H20N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351140 SCANS=29601 55.0182 51.0 58.005402 51.0 59.010201 41.0 59.013199 999.0 71.013397 772.0 72.992798 124.0 73.029198 47.0 83.013603 32.0 85.029099 98.0 87.008698 56.0 89.0242 530.0 92.044197 38.0 95.013901 61.0 98.024696 27.0 99.008797 104.0 99.926003 44.0 101.021797 544.0 103.917397 50.0 113.0158 190.0 119.019699 255.0 123.931999 27.0 124.025597 34.0 136.026199 44.0 138.042099 57.0 143.021698 27.0 152.022293 66.0 153.030106 224.0 154.037292 64.0 164.022797 48.0 165.043793 172.0 166.039703 55.0 168.055099 155.0 174.045502 45.0 178.040405 124.0 179.046097 49.0 180.055801 118.0 188.061203 42.0 192.057098 72.0 206.075607 32.0 208.054703 77.0 209.062302 71.0 233.088898 58.0 235.068497 90.0 238.091904 73.0 250.094193 235.0 265.119293 368.0 266.122406 37.0 283.13031 177.0 445.183289 374.0 446.188385 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351141 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 66.9793 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run48:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351141 SCANS=29602 108.021797 19.0 109.029503 999.0 109.034103 31.0 109.036201 25.0 159.029999 53.0 173.502808 36.0 202.078796 172.0 202.095993 46.0 223.082596 17.0 269.087585 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351142 PEPMASS=339.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 11.963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:10542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351142 SCANS=29603 50.152401 66.0 51.1437 60.0 51.9482 71.0 52.404099 60.0 54.331501 65.0 57.3862 65.0 58.767399 58.0 81.826202 87.0 83.050003 256.0 90.867302 75.0 91.9133 240.0 93.355598 66.0 94.908096 71.0 95.150002 70.0 105.737198 84.0 107.021698 74.0 108.196701 79.0 121.029602 182.0 131.046402 97.0 145.065903 99.0 149.323807 87.0 151.076996 80.0 157.647995 73.0 164.080505 77.0 171.103195 196.0 175.675293 77.0 177.056198 82.0 189.0923 171.0 189.401306 85.0 193.918106 82.0 201.113297 175.0 209.118195 112.0 217.050507 999.0 235.133698 110.0 262.393097 76.0 273.076111 77.0 304.141388 92.0 309.113586 173.0 339.087585 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351143 PEPMASS=1123.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 962.6909 Da; putative annotation: N/A; putative formula: C66H94N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351143 SCANS=29604 71.012299 753.0 73.028 668.0 81.684799 74.0 83.012398 187.0 85.028 446.0 89.023003 115.0 91.943703 233.0 99.007202 209.0 101.023003 999.0 113.022903 329.0 125.049896 70.0 126.559402 73.0 127.0196 73.0 143.106506 297.0 161.044495 136.0 161.334595 74.0 172.759903 75.0 209.190598 206.0 246.735703 73.0 247.133194 371.0 321.278503 90.0 323.295013 162.0 327.292389 88.0 353.949188 73.0 365.707886 88.0 369.300995 581.0 446.201599 82.0 531.351501 170.0 549.364319 647.0 626.110107 79.0 642.084717 82.0 859.096924 83.0 901.662781 435.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351144 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 80.0628 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_G6:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351144 SCANS=29605 51.6422 46.0 54.573799 44.0 57.033901 302.0 59.013199 999.0 67.553001 51.0 68.761101 49.0 71.119598 55.0 73.029198 57.0 78.479797 59.0 83.050201 238.0 85.029404 113.0 97.0662 81.0 99.045403 131.0 101.061401 112.0 111.081902 241.0 125.061699 262.0 126.417702 61.0 136.203506 67.0 149.477203 69.0 151.076706 73.0 151.113007 379.0 153.092896 112.0 169.123199 395.0 171.103699 117.0 180.043701 199.0 195.103806 248.0 213.113693 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351145 PEPMASS=462.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 116.0112 Da; putative annotation: N/A; putative formula: C4H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV1_3:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351145 SCANS=29606 69.377403 16.0 72.953201 17.0 77.839401 12.0 78.957397 535.0 96.9683 999.0 115.002602 20.0 134.045105 107.0 138.979095 20.0 145.815201 14.0 150.978806 32.0 178.146194 14.0 188.056503 15.0 192.989899 34.0 206.066895 18.0 211.002197 55.0 232.047501 34.0 250.0578 111.0 266.088409 83.0 275.3255 14.0 346.054504 175.0 364.088989 35.0 400.066803 33.0 444.058105 38.0 462.065186 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351146 PEPMASS=239.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 42.9967 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Lo.pe._1-E,7_01_16855:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351146 SCANS=29607 47.1362 123.0 48.613602 110.0 56.5051 172.0 57.7924 136.0 65.291901 104.0 82.6092 126.0 84.289497 91.0 87.160103 65.0 99.338699 130.0 107.049698 597.0 108.028297 104.0 112.954201 110.0 114.972397 71.0 129.212402 133.0 132.700104 123.0 133.064697 110.0 134.876602 68.0 135.042999 136.0 142.090698 107.0 149.077698 107.0 150.065201 172.0 153.166199 104.0 154.705795 149.0 156.806503 78.0 170.522293 68.0 177.053207 613.0 177.101196 253.0 178.052399 65.0 179.035095 999.0 195.064499 370.0 196.135498 120.0 203.029297 120.0 222.947098 68.0 237.808807 75.0 239.057404 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351147 PEPMASS=235.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 24.9875 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:6258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351147 SCANS=29608 51.317299 51.0 56.2453 59.0 59.8568 56.0 62.786301 55.0 63.602901 59.0 66.183197 52.0 74.990501 65.0 75.478798 52.0 84.077003 62.0 86.097702 52.0 91.910004 64.0 119.050102 104.0 119.689499 57.0 121.596298 59.0 124.731201 65.0 130.569901 65.0 136.3526 61.0 136.991302 94.0 163.039993 418.0 164.043503 70.0 165.055695 151.0 191.034897 999.0 192.030304 180.0 192.038406 155.0 218.236206 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351148 PEPMASS=569.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 326.0283 Da; putative annotation: N/A; putative formula: C14H14O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351148 SCANS=29609 55.305 17.0 78.958 999.0 96.968498 159.0 106.072899 20.0 108.5121 23.0 111.553596 19.0 125.034401 104.0 126.908401 21.0 146.677704 18.0 176.994995 144.0 180.906494 56.0 195.006104 203.0 198.917404 149.0 200.936401 25.0 217.615906 174.0 225.016098 173.0 240.928299 81.0 244.291794 21.0 254.944595 31.0 259.597107 24.0 278.943115 24.0 296.954498 552.0 303.281586 43.0 321.050415 312.0 338.964691 52.0 422.997711 277.0 465.008209 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351149 PEPMASS=826.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 647.5685 Da; putative annotation: N/A; putative formula: C41H77NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14352:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351149 SCANS=29610 59.012901 417.0 71.017601 101.0 89.025803 216.0 89.046402 78.0 101.024498 138.0 113.023499 208.0 119.034401 236.0 157.030197 70.0 161.045593 108.0 179.053604 112.0 182.9758 64.0 218.949005 63.0 248.958893 127.0 263.895599 63.0 280.921997 65.0 281.250793 65.0 282.931396 60.0 284.9328 107.0 286.939209 152.0 315.230011 54.0 321.279999 58.0 335.299194 61.0 348.907593 100.0 362.347595 81.0 364.342987 60.0 420.907593 84.0 432.290985 63.0 441.016113 107.0 488.88739 51.0 521.812805 64.0 618.580383 346.0 619.583984 184.0 621.586426 67.0 624.77887 53.0 648.545593 50.0 694.862427 60.0 747.319702 58.0 770.603882 57.0 779.624207 67.0 780.633484 999.0 781.456726 50.0 781.577087 67.0 781.633972 632.0 781.69342 57.0 782.286926 54.0 782.643799 63.0 783.485901 51.0 797.420593 68.0 826.640015 480.0 826.694885 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351150 PEPMASS=693.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chromone-2-carboxylic acid (delta mass: 504.1848 Da; putative annotation: N/A; putative formula: C25H33N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351150 SCANS=29611 59.012402 53.0 61.637501 10.0 71.012497 48.0 85.027901 17.0 92.0336 13.0 93.700897 12.0 101.0233 22.0 113.022797 46.0 116.927002 19.0 117.033401 140.0 119.048798 54.0 135.044296 88.0 145.028503 999.0 153.054596 36.0 161.023697 58.0 163.0392 82.0 222.999893 12.0 297.102112 15.0 435.87851 13.0 461.164703 42.0 503.176086 113.0 649.216125 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351151 PEPMASS=862.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 603.6412 Da; putative annotation: N/A; putative formula: C40H81N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m20:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351151 SCANS=29612 69.4776 47.0 69.481598 240.0 71.0084 204.0 77.199799 19.0 78.954803 999.0 89.0215 158.0 96.968697 89.0 99.924797 27.0 100.932503 33.0 101.023499 82.0 113.023697 45.0 115.9198 342.0 116.920197 31.0 116.927597 201.0 119.033897 48.0 122.770203 24.0 128.034698 39.0 144.922104 35.0 152.995193 135.0 159.559692 23.0 164.875198 22.0 166.600601 20.0 168.042496 45.0 183.011307 135.0 196.271194 22.0 222.999695 30.0 241.011993 130.0 255.2323 37.0 259.901703 20.0 279.232697 136.0 280.237488 36.0 281.249115 89.0 283.265411 164.0 297.153412 135.0 302.472198 21.0 303.234009 42.0 307.263306 33.0 307.472595 23.0 308.696991 23.0 309.314911 52.0 325.184692 338.0 326.189392 34.0 410.363495 125.0 418.323303 25.0 664.73999 23.0 800.667114 51.0 816.659912 102.0 817.661011 40.0 861.554504 49.0 862.556213 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351152 PEPMASS=723.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 220.0578 Da; putative annotation: N/A; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:6020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351152 SCANS=29613 61.986301 147.0 89.021103 93.0 101.020103 147.0 113.021698 93.0 119.026497 53.0 141.007706 240.0 143.029205 93.0 159.022003 53.0 161.045197 999.0 179.052307 546.0 189.046005 53.0 192.992905 53.0 214.035599 53.0 214.988602 53.0 221.056198 53.0 263.068695 93.0 281.087799 186.0 309.096985 53.0 323.088715 53.0 341.107208 679.0 383.103607 413.0 404.962006 53.0 425.117096 346.0 443.136597 186.0 453.135895 147.0 483.030487 53.0 498.083313 53.0 498.877197 53.0 502.868591 53.0 503.152191 186.0 514.989197 53.0 531.137024 53.0 549.1698 53.0 576.079773 53.0 577.142822 53.0 581.116821 53.0 584.880127 53.0 598.967224 53.0 600.994812 53.0 604.804504 53.0 608.806519 53.0 612.936584 53.0 619.523376 53.0 635.198181 53.0 640.899475 53.0 663.0 53.0 679.120605 53.0 705.193909 93.0 723.214172 240.0 723.361572 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351153 PEPMASS=341.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 178.0745 Da; putative annotation: N/A; putative formula: C9H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep3:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351153 SCANS=29614 59.013199 203.0 71.013397 300.0 72.992798 101.0 73.029099 109.0 80.964996 86.0 83.013603 113.0 85.029404 176.0 87.008598 150.0 89.024399 186.0 90.933502 122.0 96.960197 92.0 101.024597 243.0 109.029602 120.0 111.009003 211.0 113.024696 191.0 123.045601 102.0 125.024498 93.0 127.040497 85.0 129.019501 297.0 141.019196 87.0 151.039993 86.0 161.0457 86.0 163.061203 188.0 169.050903 95.0 171.030106 111.0 175.087997 137.0 187.087997 117.0 189.103806 102.0 191.071503 90.0 191.108002 100.0 207.114105 79.0 219.1138 290.0 231.051193 103.0 232.085403 81.0 233.093201 147.0 235.097702 99.0 235.109299 89.0 247.108795 210.0 253.072205 80.0 253.108704 83.0 263.077393 999.0 279.099609 76.0 295.103699 670.0 297.095612 177.0 297.110199 115.0 340.796692 171.0 341.053589 272.0 341.085114 645.0 341.123993 139.0 341.137695 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351154 PEPMASS=437.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""FRUCTOSE 1,6-BIPHOSPHATE"" (delta mass: 98.083 Da; putative annotation: N/A; putative formula: C5H10N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1688_Naive_spleen_P79_1_20200814205528:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351154 SCANS=29615 53.645599 52.0 55.6581 54.0 69.516602 307.0 69.519798 63.0 74.477699 46.0 78.568901 47.0 78.954903 486.0 96.5401 147.0 96.968597 999.0 124.006302 58.0 168.990295 110.0 241.013199 67.0 293.873596 55.0 338.983887 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351155 PEPMASS=495.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 275.0024 Da; putative annotation: N/A; putative formula: C7H5N3O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351155 SCANS=29616 59.013699 198.0 71.013702 33.0 78.959198 107.0 79.957497 79.0 80.965103 37.0 83.014 41.0 89.024498 374.0 96.959801 36.0 96.969498 16.0 100.040497 144.0 101.024498 366.0 109.029503 13.0 113.0242 11.0 119.035103 722.0 125.0243 13.0 126.055901 11.0 142.051193 85.0 146.576004 11.0 152.995499 27.0 154.051102 75.0 160.061493 12.0 164.986404 21.0 166.050705 21.0 168.065994 14.0 184.062195 40.0 202.072601 44.0 206.996902 15.0 220.072098 12.0 220.082901 181.0 221.832001 16.0 225.007706 74.0 225.087204 13.0 241.001495 28.0 274.092896 20.0 283.048096 33.0 299.043396 26.0 315.037415 28.0 317.055603 56.0 334.113007 19.0 345.050293 999.0 345.128906 23.0 359.064911 16.0 394.135498 18.0 431.087402 161.0 463.057892 14.0 480.061401 145.0 495.082611 985.0 495.151794 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351156 PEPMASS=377.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 135.0565 Da; putative annotation: N/A; putative formula: C3H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF7-07312018-3:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351156 SCANS=29617 108.0429 61.0 120.0868 61.0 121.0494 61.0 126.9757 61.0 130.965897 61.0 134.056702 61.0 135.910095 61.0 136.079697 121.0 144.229507 61.0 146.052704 61.0 147.772293 61.0 160.020096 61.0 161.078995 61.0 162.087494 61.0 162.922501 61.0 170.067993 61.0 171.070999 61.0 172.772003 61.0 173.037506 61.0 174.296997 61.0 177.888107 61.0 179.475098 61.0 181.069107 61.0 183.065399 61.0 184.059906 61.0 184.567795 61.0 185.084106 61.0 192.041107 61.0 192.150696 61.0 196.064606 61.0 198.050201 61.0 199.086594 121.0 200.051804 61.0 200.727295 61.0 211.042801 61.0 212.063293 121.0 214.115799 182.0 227.086899 182.0 242.110397 242.0 257.132599 999.0 260.329803 61.0 260.9953 61.0 261.367188 61.0 262.736115 61.0 263.668213 61.0 271.105713 61.0 283.101501 61.0 283.574402 61.0 345.108887 363.0 377.184204 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351157 PEPMASS=732.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 539.4108 Da; putative annotation: N/A; putative formula: C31H58NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:6057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351157 SCANS=29618 57.060001 120.0 59.012798 408.0 60.117699 114.0 63.423698 112.0 67.678703 119.0 71.012802 852.0 72.991997 464.0 73.792603 115.0 75.007797 225.0 80.786102 142.0 85.028397 519.0 87.007599 267.0 89.0233 156.0 90.387398 113.0 102.955704 435.0 112.984596 442.0 113.023499 999.0 119.435501 138.0 133.013306 313.0 154.995697 710.0 175.023407 129.0 176.277893 121.0 215.016693 228.0 238.931198 183.0 285.503693 123.0 303.501312 335.0 306.003113 134.0 308.141907 128.0 311.208405 141.0 313.949402 136.0 409.067902 136.0 674.486572 233.0 675.489014 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351158 PEPMASS=229.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 70.0061 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:8587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351158 SCANS=29619 108.023102 28.0 143.050598 358.0 155.049103 119.0 158.040207 68.0 159.046906 103.0 171.044693 516.0 172.050293 553.0 173.058594 251.0 183.051498 276.0 184.039093 111.0 184.054001 240.0 199.038696 346.0 200.046494 999.0 201.050705 212.0 201.059906 77.0 211.042801 40.0 229.050293 948.0 229.066406 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351159 PEPMASS=400.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 212.214 Da; putative annotation: N/A; putative formula: C14H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:3821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351159 SCANS=29620 51.313099 26.0 52.202599 24.0 53.0481 27.0 58.707298 27.0 59.012699 187.0 61.9044 23.0 64.071701 23.0 66.901299 113.0 66.903297 202.0 69.751404 24.0 83.049004 45.0 89.537102 27.0 92.926804 123.0 94.923897 37.0 96.347 27.0 102.055 353.0 106.725998 27.0 110.252403 25.0 122.217102 28.0 124.829697 25.0 125.795601 24.0 126.056297 23.0 128.0345 999.0 144.065796 132.0 146.045197 330.0 170.044998 66.0 180.702194 31.0 188.055801 46.0 229.938202 29.0 257.578094 30.0 271.228302 109.0 276.363007 25.0 293.555511 26.0 296.045288 29.0 302.301788 26.0 306.2146 30.0 346.206085 27.0 385.427307 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351160 PEPMASS=328.756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 56.6862 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_66_06:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351160 SCANS=29621 55.687199 89.0 59.804199 96.0 67.146698 982.0 70.874001 87.0 76.584198 95.0 92.926697 801.0 94.923698 999.0 96.920799 108.0 101.424797 106.0 101.736397 104.0 112.685898 94.0 150.885696 157.0 152.882706 103.0 201.225204 102.0 248.394196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351161 PEPMASS=411.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 259.1672 Da; putative annotation: N/A; putative formula: C15H21N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC91:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351161 SCANS=29622 50.172501 13.0 59.012402 13.0 62.5592 12.0 66.970901 12.0 91.903702 42.0 91.909203 24.0 97.461098 13.0 112.9841 12.0 119.087601 14.0 120.483704 15.0 135.065094 14.0 145.896698 14.0 146.960693 16.0 160.976303 32.0 163.212204 14.0 199.076599 24.0 221.155106 62.0 231.175293 54.0 233.1548 153.0 257.15509 446.0 257.180786 25.0 258.1586 57.0 275.164398 19.0 281.248596 24.0 328.094513 14.0 361.170013 21.0 379.181488 16.0 381.195496 53.0 383.212708 23.0 389.451996 13.0 393.229004 999.0 393.281799 17.0 393.336304 90.0 394.232086 116.0 411.160095 28.0 411.202698 483.0 411.251404 23.0 411.290009 25.0 411.341614 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351162 PEPMASS=1119.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 778.442 Da; putative annotation: N/A; putative formula: C42H67O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351162 SCANS=29623 97.029503 177.0 101.022903 198.0 101.267403 39.0 102.027802 40.0 113.023003 110.0 119.034897 213.0 131.034195 88.0 143.035095 190.0 143.479401 27.0 152.977905 61.0 161.045105 458.0 161.593994 35.0 161.612106 34.0 161.679703 35.0 178.984695 34.0 179.057404 478.0 179.099304 25.0 179.312805 34.0 179.705597 51.0 179.803604 29.0 179.974197 24.0 180.057404 199.0 180.601303 34.0 205.067001 85.0 206.343094 26.0 221.066498 67.0 221.570999 26.0 263.078003 258.0 263.406708 24.0 278.094086 66.0 281.089203 254.0 310.330597 27.0 341.117798 67.0 436.765015 32.0 455.31839 391.0 456.2435 26.0 456.319305 98.0 613.960327 26.0 767.189697 45.0 1053.056763 35.0 1118.614624 29.0 1118.666016 36.0 1119.072144 36.0 1119.291504 29.0 1119.420532 45.0 1119.52356 999.0 1119.74353 28.0 1119.790039 63.0 1119.861084 24.0 1120.026001 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351163 PEPMASS=594.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A10:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351163 SCANS=29624 50.3563 46.0 51.914101 55.0 55.249401 42.0 58.672501 48.0 59.013302 295.0 63.359699 42.0 71.013397 194.0 72.202499 41.0 74.362999 55.0 79.109703 46.0 85.028702 65.0 89.024101 214.0 100.566498 48.0 101.0243 182.0 107.391899 56.0 119.0354 65.0 133.826202 54.0 153.055801 61.0 341.104401 87.0 374.135498 97.0 386.13739 78.0 389.161713 232.0 404.145203 106.0 419.171692 287.0 551.214111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351164 PEPMASS=342.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 83.089 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351164 SCANS=29625 71.014 894.0 71.025002 205.0 71.329102 200.0 73.030296 84.0 78.960602 331.0 83.013702 110.0 87.007004 216.0 89.0243 510.0 89.082001 95.0 96.959099 999.0 97.030998 100.0 97.130402 105.0 97.309196 79.0 97.759903 126.0 98.532402 95.0 98.956802 252.0 101.034798 89.0 113.022903 168.0 113.217903 79.0 114.945099 79.0 119.037102 263.0 134.2724 79.0 259.014801 168.0 339.088196 363.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351165 PEPMASS=275.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 83.0345 Da; putative annotation: N/A; putative formula: HN7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:3266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351165 SCANS=29626 67.030998 53.0 78.957298 38.0 97.039902 43.0 99.056602 86.0 100.043602 86.0 114.064796 323.0 118.051804 493.0 127.009697 244.0 131.082199 891.0 142.063599 309.0 143.051605 207.0 145.100098 260.0 146.105301 261.0 156.077499 999.0 171.003601 113.0 213.1465 126.0 257.123413 797.0 275.131989 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351166 PEPMASS=341.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 159.0501 Da; putative annotation: N/A; putative formula: C2H5N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_4c:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351166 SCANS=29627 59.0126 23.0 79.9561 24.0 80.963898 16.0 83.048897 20.0 95.035004 16.0 98.023399 11.0 111.0802 13.0 116.070297 33.0 122.045799 26.0 125.095901 11.0 149.056702 999.0 150.053696 12.0 150.060104 32.0 164.070297 86.0 183.137604 24.0 238.890396 21.0 239.037201 16.0 255.159698 11.0 278.870605 20.0 297.216187 18.0 311.121307 13.0 340.218292 11.0 340.794403 13.0 340.825409 24.0 341.103912 19.0 341.131287 126.0 341.230286 54.0 341.266388 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351167 PEPMASS=478.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 329.0536 Da; putative annotation: N/A; putative formula: C16H11NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351167 SCANS=29628 57.9748 209.0 59.014 148.0 71.0131 162.0 89.023697 155.0 101.006203 179.0 119.034203 60.0 128.017197 999.0 149.044907 67.0 164.068893 141.0 169.990402 36.0 243.127899 171.0 244.138504 129.0 478.252411 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351168 PEPMASS=378.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 36.9927 Da; putative annotation: N/A; putative formula: C2H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351168 SCANS=29629 89.023399 319.0 90.026802 80.0 101.0233 98.0 102.026802 61.0 113.023201 82.0 114.026497 41.0 119.033997 154.0 120.037102 62.0 129.111206 22.0 143.035004 40.0 144.037003 23.0 161.044495 60.0 162.047806 42.0 179.055099 249.0 180.058807 171.0 215.032196 42.0 215.734802 23.0 216.035294 80.0 216.245605 54.0 218.741104 22.0 254.941895 20.0 270.423096 24.0 298.468292 22.0 341.108002 160.0 342.06369 35.0 342.111786 999.0 342.148712 19.0 367.210785 24.0 378.089203 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351169 PEPMASS=272.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 95.0372 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351169 SCANS=29630 55.7145 22.0 71.013702 24.0 83.365799 25.0 96.045303 50.0 112.040298 66.0 122.390503 23.0 125.024002 64.0 126.056099 46.0 128.0354 387.0 154.038498 40.0 154.050995 674.0 168.066498 129.0 180.066299 35.0 182.045807 869.0 192.066299 70.0 200.056595 39.0 212.056702 111.0 224.056305 33.0 236.055298 29.0 242.067596 27.0 254.066101 29.0 272.077698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351170 PEPMASS=693.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 178.0273 Da; putative annotation: N/A; putative formula: C2H6N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351170 SCANS=29631 53.202702 47.0 97.005997 76.0 135.043793 232.0 136.618301 33.0 155.034393 43.0 159.043106 38.0 161.023407 95.0 161.035995 38.0 173.030396 70.0 173.044601 905.0 177.018402 128.0 178.025696 46.0 179.034103 999.0 191.055099 863.0 248.556198 37.0 335.076508 65.0 339.050201 333.0 353.087585 871.0 487.126892 215.0 515.115784 195.0 531.111816 51.0 596.247681 45.0 649.156189 593.0 693.15033 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351171 PEPMASS=365.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 135.0525 Da; putative annotation: N/A; putative formula: C4H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048293blank_3Lneg_P2d3_01_14360:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351171 SCANS=29632 48.108299 26.0 54.737202 13.0 55.0938 13.0 57.1366 26.0 57.583099 26.0 64.616997 13.0 67.321602 13.0 78.522003 13.0 79.9571 999.0 80.243599 29.0 80.338898 26.0 92.036003 13.0 96.298599 13.0 106.175697 13.0 106.628899 26.0 112.792297 13.0 116.989601 35.0 117.602798 21.0 118.873703 28.0 120.457397 13.0 135.955002 45.0 139.0401 72.0 140.960907 89.0 147.944595 267.0 147.977707 47.0 148.121796 25.0 148.569107 32.0 150.107498 56.0 159.978302 125.0 169.359207 44.0 169.717194 22.0 185.926895 88.0 190.830902 28.0 208.875107 37.0 212.667801 26.0 213.043701 37.0 230.050797 94.0 233.155807 47.0 233.427994 21.0 241.096893 37.0 271.423096 13.0 271.842499 13.0 273.974304 26.0 276.273407 13.0 287.428894 13.0 297.122406 88.0 297.149414 67.0 303.332794 26.0 306.249298 13.0 360.91629 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351172 PEPMASS=265.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 98.0732 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351172 SCANS=29633 57.033501 214.0 59.012798 334.0 69.0336 92.0 71.012802 108.0 83.049301 203.0 95.049103 146.0 97.028603 117.0 97.064903 135.0 99.007797 135.0 99.044502 112.0 109.064697 180.0 111.044296 117.0 121.065201 101.0 123.044403 169.0 123.080704 182.0 135.043701 115.0 135.080704 238.0 137.060196 155.0 137.096298 187.0 149.059494 110.0 149.097107 98.0 151.039597 203.0 151.075607 90.0 151.111099 114.0 152.904205 115.0 153.091705 206.0 161.096298 168.0 163.075806 173.0 165.091507 92.0 175.112793 134.0 176.046799 89.0 177.091599 195.0 177.128098 269.0 179.1073 314.0 181.086395 153.0 191.070007 98.0 193.086899 101.0 197.081299 163.0 199.097198 265.0 203.107697 233.0 205.085205 125.0 205.123199 318.0 221.1185 999.0 221.841995 99.0 223.097305 242.0 223.133499 196.0 224.356003 140.0 265.07251 186.0 265.108307 724.0 265.144287 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351173 PEPMASS=290.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 91.0872 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m1:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351173 SCANS=29634 59.008701 56.0 70.024498 27.0 70.121399 60.0 71.008499 88.0 71.0448 73.0 72.988098 95.0 74.019798 21.0 75.004204 22.0 78.954803 659.0 79.953102 121.0 80.961403 142.0 84.042198 27.0 85.026199 22.0 87.005997 98.0 88.037598 391.0 89.0214 100.0 96.959503 96.0 96.968697 934.0 98.060204 440.0 103.919296 24.0 110.023804 25.0 110.984497 83.0 111.019096 26.0 116.0709 21.0 120.011398 48.0 124.006401 134.0 126.055199 63.0 128.034195 142.0 133.013504 128.0 140.0345 94.0 144.066299 26.0 146.081299 195.0 154.927704 46.0 154.997803 26.0 166.032593 45.0 167.045502 49.0 170.045197 376.0 171.048706 22.0 174.076508 999.0 175.079697 91.0 190.050003 22.0 199.001495 62.0 200.056107 75.0 218.102997 305.0 242.080704 104.0 243.0625 24.0 258.062714 44.0 289.032715 77.0 290.036804 40.0 290.087708 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351174 PEPMASS=250.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 40.8917 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351174 SCANS=29635 50.187901 18.0 61.795502 20.0 74.0233 19.0 77.556702 22.0 82.028397 39.0 100.002602 94.0 101.0056 34.0 108.020599 22.0 117.033302 68.0 118.036697 100.0 119.745399 23.0 123.044098 20.0 134.036194 536.0 134.343994 20.0 135.039505 999.0 148.050095 34.0 149.044693 23.0 149.054794 115.0 150.063202 166.0 161.020996 25.0 162.029297 64.0 163.035095 89.0 163.0625 121.0 164.066498 346.0 170.996201 29.0 171.011307 931.0 171.026596 29.0 177.054504 32.0 178.058197 145.0 190.050507 51.0 191.053299 129.0 192.061295 170.0 207.085205 324.0 250.968597 35.0 251.075195 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351175 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 42.0175 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351175 SCANS=29636 243.029495 16.0 255.029907 99.0 271.024689 162.0 272.032288 11.0 300.027496 999.0 315.051208 324.0 315.083893 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351176 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 16.0232 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060046:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351176 SCANS=29637 95.831902 26.0 99.790398 24.0 102.353798 23.0 109.6306 28.0 130.514099 23.0 131.429901 34.0 131.487198 75.0 131.501404 47.0 131.504105 32.0 131.509506 123.0 131.521896 50.0 131.527496 60.0 131.532501 47.0 131.554398 35.0 131.598007 34.0 142.448196 26.0 150.433502 26.0 160.266693 28.0 163.737396 25.0 169.618698 32.0 200.986603 22.0 204.044998 32.0 231.1185 24.0 277.953613 30.0 280.517487 27.0 286.144592 341.0 287.14801 42.0 288.161591 39.0 299.196808 29.0 313.022888 26.0 323.221008 27.0 334.556885 22.0 337.111115 139.0 349.199188 46.0 351.127289 92.0 352.134399 999.0 353.137787 170.0 367.158112 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351177 PEPMASS=807.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 646.5741 Da; putative annotation: N/A; putative formula: C39H74N4O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C9_186:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351177 SCANS=29638 59.012901 461.0 71.013199 214.0 73.028702 206.0 83.013397 75.0 85.028999 158.0 86.772499 61.0 87.008301 62.0 87.4048 71.0 91.0606 56.0 101.024002 473.0 103.9095 59.0 113.0243 90.0 161.045807 62.0 237.785995 56.0 403.306 999.0 412.473694 76.0 619.809387 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351178 PEPMASS=299.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351178 SCANS=29639 57.0345 68.0 59.013699 188.0 71.013901 135.0 72.993202 106.0 73.029503 85.0 78.959198 146.0 79.957497 45.0 80.965302 105.0 85.029602 77.0 87.008904 123.0 89.024597 185.0 96.960197 109.0 97.029503 63.0 99.008904 49.0 101.024498 226.0 106.990303 67.0 109.066101 46.0 111.045303 58.0 113.024597 134.0 119.035004 59.0 123.045403 63.0 123.081902 59.0 125.024597 55.0 125.061096 54.0 126.056297 45.0 137.024597 59.0 137.061203 69.0 139.040298 51.0 139.076797 45.0 149.061096 74.0 149.097305 136.0 151.076706 57.0 161.045898 135.0 167.071594 57.0 175.076508 72.0 193.051102 52.0 193.087402 141.0 211.098099 113.0 216.848602 44.0 223.072998 45.0 237.077301 94.0 237.113495 53.0 253.093307 999.0 255.087708 223.0 255.125595 78.0 281.065613 90.0 299.044586 204.0 299.075409 716.0 299.092499 175.0 299.111786 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351179 PEPMASS=515.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 256.0637 Da; putative annotation: N/A; putative formula: C17H8N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351179 SCANS=29640 71.013397 26.0 79.956802 24.0 80.964699 30.0 96.959999 999.0 101.024399 16.0 108.021698 11.0 138.970703 85.0 150.970596 11.0 152.011398 34.0 164.986298 12.0 167.035004 31.0 222.991592 14.0 241.002396 196.0 409.044495 468.0 515.085693 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351180 PEPMASS=356.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-GLUCONO-1,5-LACTONE"" (delta mass: 179.8825 Da; putative annotation: N/A; putative formula: C3OS4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096882_n:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351180 SCANS=29641 57.033001 27.0 59.012402 198.0 61.986801 15.0 71.012398 151.0 72.991302 23.0 73.027901 20.0 75.003098 22.0 75.007202 417.0 78.957603 864.0 83.012398 18.0 85.028 79.0 85.172699 19.0 87.007103 59.0 88.924797 16.0 89.022903 174.0 96.958397 696.0 96.968002 335.0 98.954201 32.0 99.007004 71.0 101.023003 183.0 108.900597 268.0 111.007401 24.0 113.023003 75.0 119.0336 93.0 126.029099 15.0 129.018097 216.0 131.033798 33.0 136.916504 40.0 138.979294 23.0 141.018097 35.0 143.033401 21.0 159.0289 91.0 162.689804 15.0 169.855698 15.0 170.011703 15.0 177.039703 39.0 179.055405 29.0 180.906906 128.0 198.9991 18.0 201.180603 15.0 221.066696 71.0 234.527496 19.0 238.880997 18.0 256.901489 19.0 259.022797 191.0 272.850494 20.0 338.817688 209.0 339.092712 17.0 356.819214 117.0 357.104004 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351181 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0269 Da; putative annotation: CITRAMALATE; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351181 SCANS=29642 57.0336 38.0 59.012901 146.0 69.033699 63.0 71.012802 107.0 72.992104 193.0 73.028503 99.0 75.007797 54.0 81.033401 132.0 83.012604 102.0 83.049202 26.0 85.028503 192.0 87.007698 999.0 87.044403 43.0 89.0233 31.0 95.012703 32.0 95.049103 46.0 97.028397 247.0 99.007896 72.0 99.044098 43.0 101.023399 845.0 104.660698 23.0 109.028503 80.0 111.044296 54.0 113.023499 84.0 113.060097 24.0 115.039299 72.0 117.0186 32.0 123.044296 112.0 124.014702 31.0 125.023598 37.0 127.039101 31.0 129.018402 51.0 137.060303 40.0 139.039505 60.0 141.0186 38.0 143.0345 41.0 155.069702 32.0 159.0289 46.0 167.034302 44.0 181.0504 26.0 185.044601 125.0 203.054596 50.0 220.565308 104.0 221.155396 27.0 235.080994 47.0 261.06311 29.0 275.076904 32.0 275.110596 36.0 293.087799 405.0 293.122498 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351182 PEPMASS=352.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 123.0146 Da; putative annotation: N/A; putative formula: C6H5NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M1-0803-NEG:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351182 SCANS=29643 78.959396 667.0 96.970901 920.0 101.028503 28.0 138.981796 49.0 140.0121 187.0 152.016693 76.0 158.925995 355.0 169.000793 18.0 176.939407 388.0 194.942795 19.0 201.975998 146.0 212.035294 80.0 219.975403 31.0 219.988403 102.0 236.033401 296.0 254.045197 479.0 261.993713 167.0 352.023712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351183 PEPMASS=435.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_080:scan:3476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351183 SCANS=29644 55.018902 110.0 57.034199 591.0 59.0135 999.0 71.014 115.0 71.049797 235.0 72.992798 337.0 73.029198 614.0 83.050301 188.0 85.029404 231.0 87.008499 431.0 87.044601 170.0 95.050003 176.0 96.960403 113.0 97.029503 245.0 97.065498 204.0 99.008797 113.0 99.0448 248.0 100.933998 125.0 101.024101 112.0 109.065598 192.0 111.009201 128.0 111.0448 202.0 111.0812 156.0 113.024101 231.0 113.060898 169.0 115.040298 119.0 116.928497 251.0 121.065498 115.0 123.044899 163.0 123.080498 201.0 125.024002 169.0 125.060799 186.0 125.097198 102.0 135.081696 133.0 137.060699 151.0 137.096298 141.0 139.075806 182.0 149.096802 135.0 151.077103 143.0 153.091904 104.0 161.098404 124.0 163.112106 133.0 165.093201 151.0 167.069794 107.0 175.113098 162.0 189.127594 99.0 215.143906 131.0 347.209503 167.0 391.218506 98.0 435.205505 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351184 PEPMASS=469.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 102.0208 Da; putative annotation: N/A; putative formula: H3N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351184 SCANS=29645 52.055901 187.0 59.013 522.0 71.012901 407.0 72.992104 702.0 73.028397 313.0 75.007896 526.0 76.576897 228.0 85.028503 458.0 87.007797 652.0 97.028503 295.0 99.008102 280.0 99.044403 303.0 101.023201 199.0 106.104301 198.0 107.049599 232.0 111.043999 265.0 113.023201 361.0 116.9272 276.0 117.017601 238.0 125.023697 282.0 127.039001 263.0 137.059799 330.0 139.039093 256.0 147.080795 259.0 154.016098 217.0 161.097595 266.0 163.075607 215.0 173.252106 191.0 175.076996 227.0 177.054398 193.0 177.093399 220.0 189.057205 265.0 214.662399 191.0 215.106796 334.0 217.087296 204.0 219.878906 506.0 219.9048 738.0 295.228394 198.0 303.154114 222.0 425.150696 265.0 469.140106 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351185 PEPMASS=180.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 16.9981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_KO1_NEG:scan:3788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351185 SCANS=29646 59.013401 801.0 60.0168 55.0 71.013496 671.0 71.920502 57.0 73.029099 298.0 84.175903 59.0 85.029602 124.0 89.024399 999.0 91.133202 69.0 101.024498 891.0 112.985802 374.0 113.024399 123.0 115.040497 73.0 119.035004 157.0 163.061295 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351186 PEPMASS=259.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ETHANOL (delta mass: 98.9932 Da; putative annotation: N/A; putative formula: C3HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_5_T10_NEG:scan:3933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351186 SCANS=29647 72.0084 115.0 72.008904 112.0 86.023003 118.0 86.023697 228.0 86.024498 326.0 86.0252 276.0 86.026001 161.0 92.048401 158.0 92.049301 336.0 92.050102 515.0 92.050903 500.0 92.051804 320.0 92.052597 150.0 97.028397 122.0 97.029297 142.0 97.030197 116.0 116.047302 135.0 116.0485 360.0 116.049698 607.0 116.050903 749.0 116.052101 556.0 116.053299 311.0 116.054398 88.0 128.031403 152.0 128.0327 454.0 128.034103 780.0 128.035507 999.0 128.036896 765.0 128.038193 439.0 128.039597 132.0 130.083298 187.0 130.084702 479.0 130.086105 796.0 130.087494 907.0 130.088898 628.0 130.090302 327.0 130.091705 94.0 142.065201 93.0 142.066803 93.0 171.088303 92.0 171.0905 191.0 171.092606 287.0 171.094696 263.0 171.096802 157.0 215.0755 90.0 215.0784 207.0 215.081406 335.0 215.084396 342.0 215.087402 221.0 215.090393 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351187 PEPMASS=760.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 567.4412 Da; putative annotation: N/A; putative formula: C36H53N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5180 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351187 SCANS=29648 55.3736 92.0 57.033501 138.0 59.012798 356.0 61.987301 179.0 62.054298 107.0 62.916 95.0 63.720299 96.0 63.931702 97.0 63.9338 100.0 65.192001 138.0 67.8992 109.0 71.012703 859.0 72.992104 454.0 73.187599 97.0 75.007896 238.0 82.514999 125.0 85.028503 802.0 87.007797 220.0 89.023499 161.0 90.932602 128.0 99.007698 132.0 108.582603 119.0 112.801903 127.0 113.023399 999.0 116.357201 119.0 126.218597 111.0 133.013397 246.0 146.179794 119.0 154.995697 809.0 161.545502 121.0 164.7724 106.0 193.034897 121.0 195.442307 103.0 198.104996 108.0 206.853897 110.0 215.017105 175.0 218.370895 104.0 303.512787 216.0 341.420502 119.0 672.86853 120.0 702.518799 505.0 703.521118 118.0 724.502075 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351188 PEPMASS=647.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 170.0647 Da; putative annotation: N/A; putative formula: C12H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351188 SCANS=29649 55.244999 24.0 59.0135 48.0 60.299702 17.0 83.050003 29.0 84.451897 20.0 85.029503 40.0 99.008797 27.0 99.045197 29.0 101.024101 29.0 103.039902 35.0 109.029503 55.0 121.856903 24.0 125.0243 29.0 127.0401 305.0 143.035095 60.0 145.050598 999.0 152.078094 26.0 163.061005 68.0 177.336502 26.0 187.061005 128.0 197.809402 23.0 199.376495 21.0 205.072098 117.0 253.488098 23.0 291.10849 235.0 297.463013 24.0 309.119293 59.0 309.812408 23.0 351.129791 268.0 437.171112 43.0 496.937805 25.0 497.187714 623.0 500.371185 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351189 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 110.0739 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351189 SCANS=29650 57.034801 552.0 59.014099 604.0 61.9883 38.0 71.013199 150.0 73.0289 277.0 75.008301 235.0 83.050102 69.0 85.029503 62.0 87.008904 999.0 87.045403 88.0 89.024696 293.0 95.050598 102.0 97.029701 93.0 97.066101 475.0 99.045502 408.0 101.024902 141.0 109.066299 54.0 111.045601 95.0 111.081802 94.0 112.986 80.0 113.053299 40.0 113.061302 308.0 115.040398 110.0 127.040802 76.0 127.077202 38.0 129.056396 49.0 137.060806 59.0 137.097702 47.0 139.077194 143.0 141.091904 33.0 143.071701 47.0 153.092499 85.0 155.071701 85.0 157.087402 59.0 159.066605 142.0 167.071899 64.0 185.082108 534.0 201.077606 41.0 213.114197 35.0 215.498093 63.0 239.093094 44.0 239.131699 35.0 241.108307 60.0 243.123596 58.0 257.140015 72.0 283.118713 73.0 301.129486 223.0 301.167114 178.0 347.132294 205.0 347.172607 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351190 PEPMASS=429.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(Acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 43.9965 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351190 SCANS=29651 111.008003 55.0 128.032806 84.0 128.034103 114.0 128.035507 92.0 128.036896 54.0 233.035507 187.0 233.038895 495.0 233.042297 827.0 233.0457 999.0 233.048996 730.0 233.052399 407.0 233.055801 126.0 263.047211 61.0 263.051208 111.0 263.055298 153.0 263.059296 130.0 263.063385 78.0 267.145294 68.0 267.149414 56.0 275.048401 59.0 275.052704 98.0 275.057007 114.0 275.061401 80.0 281.051086 64.0 281.055603 222.0 281.060089 456.0 281.064514 703.0 281.069 697.0 281.073486 447.0 281.077911 214.0 281.082397 59.0 293.064514 53.0 325.039886 72.0 325.045502 213.0 325.050995 363.0 325.05661 465.0 325.062195 356.0 325.067688 207.0 325.073303 68.0 339.169189 54.0 385.068787 78.0 385.075897 114.0 385.083099 101.0 385.090302 61.0 429.041992 63.0 429.050507 132.0 429.058899 204.0 429.067291 191.0 429.075806 122.0 429.084198 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351191 PEPMASS=266.806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 89.7654 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_3_NEG_C18:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351191 SCANS=29652 59.013599 276.0 69.739998 30.0 71.013702 137.0 73.029198 160.0 85.029198 170.0 87.008598 999.0 89.0242 169.0 92.927902 530.0 92.961998 37.0 100.871902 32.0 101.024399 53.0 108.155502 29.0 113.024597 62.0 115.0401 46.0 177.040405 65.0 224.567902 32.0 267.0755 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351192 PEPMASS=308.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 80.9706 Da; putative annotation: N/A; putative formula: C3H-1NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:ResuspMix2_neg_2_restart:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351192 SCANS=29653 60.324902 51.0 79.955597 56.0 94.052597 62.0 154.992004 72.0 157.559601 64.0 158.644196 56.0 162.282303 55.0 165.081604 65.0 174.998703 72.0 182.988098 67.0 190.505798 53.0 195.7845 54.0 204.9888 999.0 220.983505 156.0 222.2892 120.0 224.995407 297.0 262.654999 54.0 309.173615 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351193 PEPMASS=352.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 159.8191 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep3:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351193 SCANS=29654 69.033997 28.0 71.013298 257.0 72.992599 113.0 73.0289 128.0 75.008202 125.0 83.013199 84.0 85.028801 420.0 87.008102 223.0 89.023804 92.0 95.0131 66.0 97.028702 45.0 99.007896 74.0 99.044296 44.0 101.023598 169.0 103.002899 176.0 109.028801 32.0 111.008003 53.0 112.0159 44.0 113.023697 517.0 115.002998 33.0 115.039299 27.0 117.0186 39.0 127.039398 199.0 129.018707 84.0 131.034393 90.0 139.039307 26.0 143.034302 38.0 145.049896 64.0 157.013596 39.0 161.044998 26.0 163.060699 45.0 171.076996 39.0 175.024094 63.0 177.076096 57.0 189.039597 120.0 193.034607 35.0 207.050095 174.0 213.087296 33.0 235.044693 30.0 243.097397 57.0 249.060303 59.0 261.060089 52.0 275.075989 142.0 293.086395 48.0 307.102203 48.0 317.134705 166.0 321.081787 32.0 335.097412 49.0 352.123291 58.0 353.108185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351194 PEPMASS=233.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 40.0308 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351194 SCANS=29655 53.931599 108.0 57.033298 101.0 59.0126 265.0 62.9375 94.0 66.231003 101.0 70.482697 305.0 70.486298 118.0 71.012901 159.0 71.049103 130.0 73.028198 264.0 75.007401 151.0 80.964203 130.0 81.033203 139.0 83.049004 360.0 85.028198 168.0 86.341698 103.0 95.049301 172.0 96.780502 124.0 97.028503 301.0 101.0233 129.0 107.115097 100.0 109.065002 131.0 119.730598 102.0 123.1054 101.0 123.896103 108.0 129.653198 98.0 130.896606 104.0 137.427505 130.0 139.038803 303.0 163.953995 104.0 171.028198 155.0 171.064407 103.0 195.738495 122.0 207.2836 106.0 214.913498 232.0 215.055496 134.0 233.065994 277.0 233.103302 999.0 233.1548 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351195 PEPMASS=485.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 292.1648 Da; putative annotation: N/A; putative formula: C13H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351195 SCANS=29656 59.012901 175.0 61.560398 46.0 63.977699 44.0 65.738998 49.0 69.5625 45.0 71.012802 301.0 75.007698 65.0 77.835602 50.0 85.028603 205.0 87.007599 66.0 89.0233 242.0 95.0131 59.0 101.023201 114.0 113.023399 798.0 115.0028 51.0 127.050003 47.0 128.034302 999.0 129.037796 208.0 130.038406 219.0 131.034195 176.0 146.045303 95.0 149.045502 102.0 161.045395 61.0 173.936005 53.0 175.024094 51.0 177.076599 69.0 185.445908 47.0 186.496796 47.0 191.055405 141.0 201.041199 50.0 239.067307 202.0 240.070496 183.0 241.072296 191.0 243.097198 89.0 244.101105 82.0 245.103394 69.0 259.083008 68.0 263.077393 100.0 309.119202 63.0 317.145599 83.0 317.514404 44.0 485.146912 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351196 PEPMASS=874.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 713.6547 Da; putative annotation: N/A; putative formula: C44H83N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351196 SCANS=29657 61.987301 21.0 71.012802 623.0 72.991997 11.0 73.028397 15.0 83.012802 23.0 85.028503 39.0 87.007797 34.0 89.023499 999.0 95.012901 33.0 101.023598 698.0 113.023697 310.0 119.034401 262.0 131.0345 46.0 143.034607 62.0 149.045395 30.0 161.045395 43.0 179.056 58.0 282.279694 85.0 337.347412 83.0 365.342407 10.0 383.352203 39.0 408.384796 29.0 648.631287 415.0 666.642212 115.0 828.693726 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351197 PEPMASS=461.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 202.04 Da; putative annotation: N/A; putative formula: C9H15O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC1-0803-NEG:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351197 SCANS=29658 78.960297 64.0 96.970596 258.0 138.981003 107.0 199.007202 102.0 229.015305 123.0 230.915695 82.0 259.031403 87.0 273.046295 299.0 289.036285 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351198 PEPMASS=835.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 658.3754 Da; putative annotation: N/A; putative formula: C34H58O10S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351198 SCANS=29659 59.012699 316.0 59.878899 44.0 61.153 48.0 61.987301 71.0 67.550598 47.0 68.997299 76.0 71.012802 518.0 72.992104 999.0 73.028503 62.0 73.177299 50.0 73.203796 52.0 73.222801 58.0 74.479698 49.0 75.007797 436.0 79.981201 51.0 80.057602 55.0 83.012901 114.0 85.028503 605.0 87.007797 124.0 89.023399 50.0 91.944801 67.0 95.012901 147.0 99.007698 834.0 102.955803 74.0 103.002296 57.0 111.008003 167.0 112.984703 273.0 113.023499 636.0 115.002998 89.0 116.3657 58.0 117.018501 204.0 129.018402 355.0 135.248596 54.0 139.002899 86.0 147.028793 53.0 157.013794 102.0 159.029297 78.0 171.029205 76.0 185.007507 47.0 209.465195 169.0 238.654007 59.0 286.012299 57.0 303.508209 90.0 372.710999 55.0 537.358887 63.0 629.236389 67.0 835.41272 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351199 PEPMASS=259.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dihydroxyacetone phosphate (delta mass: 90.0552 Da; putative annotation: N/A; putative formula: CH6N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_A6:scan:60 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351199 SCANS=29660 59.013199 117.0 69.034103 102.0 71.013397 66.0 72.992599 320.0 75.008102 95.0 78.958603 478.0 81.034103 83.0 83.049698 164.0 85.029297 77.0 87.0084 158.0 89.102203 64.0 95.049896 76.0 96.9599 999.0 96.969398 181.0 97.029297 135.0 97.065804 110.0 99.008698 148.0 103.003601 87.0 107.0504 74.0 109.029404 116.0 109.065903 304.0 111.008797 119.0 111.045097 99.0 115.004204 80.0 125.025002 100.0 126.988701 194.0 127.040001 210.0 127.0765 198.0 129.018997 129.0 135.0457 99.0 151.040894 70.0 153.019104 118.0 153.056 338.0 153.658096 67.0 154.983795 229.0 155.983704 73.0 160.930801 67.0 168.999893 161.0 171.067001 197.0 178.922501 67.0 179.0345 75.0 185.045593 98.0 187.0242 87.0 197.046005 249.0 215.057007 143.0 241.035706 89.0 241.072403 81.0 259.020691 290.0 259.0466 398.0 259.083191 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351200 PEPMASS=438.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 259.1504 Da; putative annotation: N/A; putative formula: C15H21N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:10774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351200 SCANS=29661 50.573299 48.0 54.573601 47.0 54.8041 49.0 55.229801 50.0 59.012501 999.0 61.9869 207.0 65.569 55.0 68.195198 59.0 71.012398 156.0 83.012802 74.0 83.394203 73.0 89.023102 118.0 90.7967 55.0 92.175797 73.0 97.028099 95.0 97.535004 56.0 101.023102 133.0 119.033997 65.0 123.044098 77.0 130.2509 58.0 136.931 137.0 138.928101 67.0 142.804703 65.0 146.960205 142.0 149.023193 77.0 161.045105 82.0 164.926407 447.0 166.923599 217.0 167.033493 117.0 174.955093 405.0 180.026505 68.0 200.579697 60.0 205.012405 70.0 207.147797 63.0 225.108398 68.0 232.914398 141.0 234.911407 117.0 250.391098 71.0 277.361786 71.0 289.071106 182.0 317.069397 66.0 329.066193 72.0 331.175507 123.0 347.078094 272.0 348.080505 121.0 349.186798 275.0 391.19751 339.0 392.201385 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351201 PEPMASS=591.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sinapoyl malate-4'-methyl ester (NMR) - 26.8632eV (delta mass: 238.0813 Da; putative annotation: N/A; putative formula: C8H10N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351201 SCANS=29662 75.009102 96.0 113.029297 53.0 119.051399 62.0 135.092499 40.0 135.172806 45.0 147.046799 94.0 149.025101 209.0 150.029495 53.0 163.972305 48.0 164.048401 277.0 164.226105 45.0 165.020004 65.0 165.052399 78.0 172.9758 67.0 175.005402 75.0 178.986099 67.0 179.430603 67.0 190.028107 448.0 190.594498 72.0 191.029999 191.0 191.072906 39.0 191.126297 52.0 205.050598 288.0 207.032501 59.0 208.038101 74.0 209.0457 59.0 221.060303 58.0 221.078506 71.0 223.060394 783.0 223.378006 52.0 223.890396 41.0 224.062805 83.0 230.639404 45.0 247.058502 43.0 247.200394 40.0 325.09021 52.0 352.076996 52.0 353.082489 83.0 353.239685 72.0 354.087097 112.0 367.10321 999.0 367.309387 68.0 367.459106 47.0 367.697205 48.0 369.113403 44.0 369.271606 58.0 369.326202 40.0 369.549896 48.0 369.599304 47.0 591.21051 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351202 PEPMASS=321.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 171.9796 Da; putative annotation: N/A; putative formula: CH4N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:8030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351202 SCANS=29663 59.013199 585.0 63.400501 69.0 64.825104 59.0 69.172798 55.0 71.013199 361.0 84.678802 65.0 89.024101 674.0 99.008499 77.0 101.0242 535.0 109.029297 135.0 113.024399 206.0 113.060799 999.0 114.064301 87.0 115.205002 69.0 119.034897 215.0 120.731903 66.0 122.458199 58.0 127.076401 293.0 131.035004 63.0 141.092102 88.0 146.960907 82.0 155.071396 163.0 162.787704 65.0 169.574707 68.0 174.9561 125.0 175.0401 71.0 189.019501 82.0 190.026901 110.0 191.035004 74.0 201.019608 129.0 211.039902 346.0 214.998093 90.0 217.014404 488.0 218.022705 76.0 228.942398 91.0 233.044907 383.0 245.008896 425.0 246.012299 87.0 249.040604 144.0 250.274307 75.0 261.003815 199.0 261.039703 405.0 270.364685 75.0 277.035187 274.0 277.134613 92.0 288.999207 128.0 289.03479 179.0 306.936096 66.0 321.024689 644.0 321.155609 544.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351203 PEPMASS=725.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 546.3446 Da; putative annotation: N/A; putative formula: C36H51PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351203 SCANS=29664 52.054901 29.0 59.014099 331.0 71.014297 264.0 73.030098 57.0 73.931702 42.0 75.932899 39.0 82.769096 27.0 83.014 41.0 85.030197 124.0 87.159698 31.0 89.025002 147.0 101.024696 285.0 113.025398 203.0 119.035004 46.0 125.025398 70.0 143.035202 46.0 158.970703 30.0 161.045898 51.0 201.151993 41.0 204.531097 29.0 359.282288 279.0 392.201385 44.0 467.164398 53.0 503.324402 262.0 521.337585 485.0 665.377686 999.0 683.390076 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351204 PEPMASS=816.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 313.2297 Da; putative annotation: N/A; putative formula: C15H31N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-3_neg:scan:9964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351204 SCANS=29665 97.027603 24.0 205.048004 23.0 271.153412 13.0 329.235687 232.0 330.228607 103.0 330.244995 68.0 336.221313 44.0 402.241394 25.0 431.259308 133.0 432.265808 26.0 491.275696 53.0 491.301208 202.0 492.285492 307.0 534.296387 272.0 576.307983 119.0 636.328003 60.0 654.343384 286.0 654.384583 143.0 695.372925 147.0 696.344177 174.0 696.368225 239.0 738.387085 43.0 816.249023 35.0 816.300293 46.0 816.372498 198.0 816.383972 48.0 816.405273 999.0 816.441406 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351205 PEPMASS=425.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 188.1206 Da; putative annotation: N/A; putative formula: C6H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351205 SCANS=29666 55.017899 35.0 57.033798 70.0 59.013 180.0 61.987598 72.0 71.013199 250.0 72.992401 96.0 73.028702 46.0 75.008003 68.0 79.956802 200.0 80.964699 29.0 83.013298 39.0 85.0242 15.0 85.028999 298.0 87.008301 52.0 89.024101 15.0 92.083099 21.0 95.013496 54.0 96.959801 97.0 99.008598 74.0 101.0242 44.0 103.003304 16.0 107.050102 17.0 113.024399 311.0 114.027702 27.0 121.065903 91.0 122.0373 49.0 135.045197 79.0 136.052902 282.0 148.052902 68.0 149.060806 802.0 150.068893 246.0 151.076797 104.0 153.0923 15.0 162.069 30.0 163.076096 48.0 175.024704 94.0 193.035507 68.0 203.108307 17.0 204.115295 98.0 205.123093 103.0 218.131104 144.0 219.064697 15.0 219.138794 599.0 220.142807 113.0 233.119003 32.0 249.113205 119.0 263.128906 999.0 264.131989 163.0 288.168396 15.0 425.182709 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351206 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Propane-1,3-diyl bis(4-aminobenzoate) (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351206 SCANS=29667 92.050499 66.0 120.045303 46.0 135.032593 11.0 136.040298 999.0 164.035294 206.0 204.066696 48.0 313.119507 103.0 341.113892 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351207 PEPMASS=653.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 460.4066 Da; putative annotation: N/A; putative formula: C34H52) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097171_n:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351207 SCANS=29668 59.012501 546.0 61.027802 141.0 70.641602 110.0 71.012497 229.0 72.991501 532.0 75.007599 150.0 78.957497 135.0 85.783302 102.0 89.023003 293.0 91.190598 116.0 101.022903 867.0 112.9841 278.0 115.862099 121.0 125.095802 290.0 126.3946 116.0 131.032898 96.0 131.227402 121.0 131.653702 109.0 153.205399 102.0 153.404007 134.0 187.096405 293.0 193.038406 133.0 197.190598 211.0 315.763794 135.0 451.621887 130.0 520.537781 142.0 653.447571 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351208 PEPMASS=416.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 223.166 Da; putative annotation: N/A; putative formula: C8H17N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_30NEG:scan:5450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351208 SCANS=29669 55.648399 23.0 55.7019 26.0 61.7365 21.0 62.245998 19.0 64.414299 20.0 71.013901 58.0 72.993103 82.0 75.008904 44.0 76.020302 23.0 80.507004 21.0 84.881599 22.0 85.0298 131.0 86.033203 35.0 86.239502 20.0 87.009102 51.0 87.715103 19.0 94.360802 20.0 95.014 31.0 99.167503 22.0 101.024696 38.0 107.815598 22.0 113.025002 154.0 114.028099 44.0 115.003502 20.0 136.741196 23.0 175.026001 24.0 184.093506 20.0 193.036804 55.0 194.040802 24.0 234.862793 25.0 240.170303 45.0 416.204407 999.0 416.287811 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351209 PEPMASS=429.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 101.9311 Da; putative annotation: N/A; putative formula: C2H-1OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-2_NEG:scan:4720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351209 SCANS=29670 64.142502 19.0 80.217003 17.0 100.934303 79.0 103.516998 20.0 116.929199 277.0 160.937698 58.0 162.917206 17.0 175.925705 25.0 176.933304 31.0 188.372498 23.0 233.481903 17.0 281.154999 43.0 327.161499 53.0 341.122406 33.0 349.09079 27.0 365.092499 20.0 367.101501 58.0 368.036591 53.0 383.261597 27.0 385.113312 251.0 393.08609 42.0 396.0672 55.0 410.086212 46.0 411.091888 999.0 411.195801 30.0 429.104004 112.0 429.213013 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351210 PEPMASS=163.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 30.0094 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:5850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351210 SCANS=29671 54.334099 64.0 55.017601 96.0 57.033401 118.0 59.012501 631.0 59.592499 79.0 69.033203 74.0 69.1492 156.0 69.153397 483.0 71.012604 288.0 74.076302 89.0 85.028297 495.0 85.326698 65.0 87.043999 143.0 90.677597 67.0 94.098198 69.0 96.775703 73.0 96.780998 180.0 101.023399 261.0 120.686302 79.0 128.632401 71.0 133.049606 118.0 162.838104 72.0 162.891998 84.0 163.002899 115.0 163.059998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351211 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 190.0999 Da; putative annotation: N/A; putative formula: C5H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_072:scan:3444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351211 SCANS=29672 57.0336 716.0 59.012798 999.0 66.162697 122.0 71.013199 227.0 71.049698 163.0 72.991898 329.0 73.028297 414.0 83.049896 206.0 85.028198 353.0 85.064903 194.0 87.007599 356.0 87.044098 283.0 97.029602 139.0 99.043701 244.0 111.080704 222.0 113.022598 188.0 127.041702 137.0 135.082001 170.0 137.096298 205.0 139.075897 194.0 149.095795 148.0 151.111603 236.0 163.113205 297.0 165.091797 178.0 174.456406 136.0 177.128098 174.0 179.108795 149.0 179.142593 183.0 189.127701 231.0 203.143494 215.0 205.157501 160.0 207.101303 160.0 247.169907 330.0 265.181488 363.0 309.16861 271.0 353.171112 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351212 PEPMASS=239.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 76.034 Da; putative annotation: N/A; putative formula: C6H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_508:scan:8459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351212 SCANS=29673 50.002998 59.0 59.9669 203.0 63.023701 76.0 65.002998 221.0 65.039398 137.0 65.998299 247.0 66.600403 77.0 68.998001 136.0 75.962196 245.0 87.024101 253.0 87.527901 67.0 89.040001 97.0 101.039803 180.0 101.358803 65.0 104.026802 439.0 107.9618 62.0 117.034897 201.0 117.721703 63.0 121.364998 74.0 134.024902 999.0 145.029694 97.0 148.040802 150.0 178.566696 66.0 183.593796 64.0 205.085205 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351213 PEPMASS=458.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 158.0205 Da; putative annotation: N/A; putative formula: C6H6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:5082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351213 SCANS=29674 58.029099 35.0 58.029301 58.0 58.029499 64.0 58.029701 43.0 71.013199 49.0 71.013496 77.0 71.013802 81.0 71.014099 54.0 79.956398 69.0 79.956703 153.0 79.9571 244.0 79.957397 263.0 79.957802 177.0 79.958099 91.0 80.9646 57.0 80.964897 92.0 80.965302 100.0 80.965599 68.0 80.966003 34.0 85.0289 47.0 85.029297 77.0 85.029701 84.0 85.029999 56.0 87.007896 67.0 87.008301 119.0 87.008698 162.0 87.009102 133.0 87.009499 79.0 95.951103 48.0 95.951599 107.0 95.952003 172.0 95.952499 185.0 95.952904 123.0 95.9534 62.0 96.958199 38.0 96.958603 110.0 96.959099 359.0 96.959503 684.0 96.959999 999.0 96.960403 906.0 96.960899 559.0 96.961304 237.0 96.9618 60.0 138.969498 48.0 138.970306 75.0 138.9711 74.0 138.971802 47.0 300.037292 56.0 300.039703 72.0 300.042206 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351214 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 358.142 Da; putative annotation: N/A; putative formula: C12H28N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351214 SCANS=29675 57.0336 252.0 59.012798 484.0 67.017899 156.0 69.033401 208.0 71.012802 253.0 72.992104 558.0 73.028503 999.0 75.007698 283.0 81.033401 174.0 83.012802 237.0 83.049202 201.0 85.028397 297.0 87.007599 461.0 95.049004 229.0 97.028297 405.0 97.064903 166.0 99.007797 382.0 99.044197 285.0 101.023499 273.0 107.049004 200.0 109.028603 235.0 111.007896 273.0 111.043999 220.0 113.023598 190.0 113.059502 156.0 115.919502 198.0 116.927696 291.0 121.065102 184.0 123.043999 198.0 125.023598 275.0 125.059898 188.0 127.039703 205.0 137.060593 205.0 139.038803 298.0 147.0811 209.0 151.039597 157.0 151.075699 166.0 153.054794 154.0 157.0495 178.0 165.054596 230.0 169.050598 163.0 179.070007 190.0 203.070694 184.0 217.086395 174.0 220.128204 485.0 231.102295 163.0 299.128906 157.0 329.141815 170.0 341.138702 161.0 357.133698 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351215 PEPMASS=330.754 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 58.6841 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-01391_NEG:scan:7254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351215 SCANS=29676 57.671501 76.0 63.382 69.0 76.870003 63.0 79.529404 68.0 82.8741 69.0 89.408798 78.0 92.928101 353.0 94.925201 999.0 96.922302 351.0 96.959503 88.0 107.014702 68.0 120.630699 73.0 145.077301 75.0 152.883194 296.0 154.880295 225.0 155.5914 76.0 191.2285 71.0 210.998703 142.0 212.838898 133.0 285.858307 88.0 292.874695 86.0 294.860992 88.0 295.120789 99.0 301.131409 95.0 331.119385 127.0 331.154205 211.0 331.190704 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351216 PEPMASS=629.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 466.3076 Da; putative annotation: N/A; putative formula: C22H46N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351216 SCANS=29677 50.865799 38.0 51.7827 39.0 52.460899 39.0 56.014702 44.0 59.012501 691.0 61.9869 63.0 62.843102 43.0 71.012497 559.0 72.991699 115.0 85.028 115.0 87.007301 55.0 87.195198 50.0 89.023003 999.0 91.796402 78.0 91.802299 97.0 95.012299 60.0 101.023102 345.0 102.246101 74.0 107.743401 58.0 109.028 50.0 113.023102 364.0 116.9272 181.0 117.642601 48.0 118.595802 48.0 119.033699 405.0 123.007401 160.0 123.043404 56.0 125.023697 69.0 133.027695 86.0 134.036697 46.0 135.0439 802.0 136.046906 73.0 147.007401 46.0 161.0233 336.0 161.044601 61.0 162.027603 68.0 178.615204 48.0 179.033707 567.0 196.404099 46.0 229.465698 57.0 233.712006 61.0 300.381012 78.0 300.508789 60.0 311.446014 53.0 409.074188 56.0 409.289703 55.0 465.299591 70.0 483.586212 60.0 552.150208 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351217 PEPMASS=405.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 146.0479 Da; putative annotation: N/A; putative formula: C8H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351217 SCANS=29678 66.903702 27.0 96.958702 205.0 138.969193 75.0 225.006699 86.0 241.002502 113.0 345.049286 152.0 405.070587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351218 PEPMASS=690.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 497.4466 Da; putative annotation: N/A; putative formula: C31H55N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351218 SCANS=29679 52.556801 36.0 56.204899 34.0 57.0336 46.0 58.097698 33.0 58.5438 35.0 59.012798 199.0 65.875702 38.0 68.347 46.0 68.573898 38.0 68.713097 37.0 71.012802 377.0 72.991997 88.0 75.007698 93.0 78.121201 34.0 79.987602 37.0 85.028503 231.0 87.007698 171.0 89.020203 38.0 89.023399 102.0 91.940903 53.0 99.007797 71.0 99.222 39.0 101.023399 63.0 103.351898 35.0 106.171898 37.0 111.080498 127.0 113.023399 530.0 158.322693 40.0 172.097305 999.0 175.024307 63.0 191.983994 36.0 198.311905 38.0 205.075607 40.0 215.092194 100.0 233.185593 36.0 253.093506 121.0 255.2332 621.0 303.496704 58.0 303.513794 62.0 364.813507 39.0 390.176392 44.0 497.959503 38.0 690.481018 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351219 PEPMASS=468.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 275.1676 Da; putative annotation: N/A; putative formula: C20H21N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:3207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351219 SCANS=29680 55.018299 87.0 57.0336 104.0 57.034 135.0 57.034401 106.0 59.013 115.0 59.0135 141.0 59.013901 102.0 71.011803 140.0 71.012398 436.0 71.012901 755.0 71.013496 989.0 71.014099 775.0 71.014603 456.0 71.015198 154.0 72.991501 195.0 72.992104 366.0 72.992699 527.0 72.993301 466.0 72.993896 283.0 72.994499 114.0 75.006401 91.0 75.007004 329.0 75.007599 659.0 75.008202 999.0 75.008904 953.0 75.009499 602.0 75.010101 276.0 85.027702 248.0 85.028503 468.0 85.029198 674.0 85.0299 594.0 85.030701 364.0 85.031403 153.0 87.0075 163.0 87.008301 256.0 87.009003 258.0 87.009804 167.0 87.010597 82.0 103.002403 88.0 103.003403 127.0 103.004402 109.0 113.021797 199.0 113.022903 393.0 113.024002 585.0 113.0252 542.0 113.026299 338.0 113.027496 149.0 193.033905 124.0 193.036499 138.0 193.039001 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351220 PEPMASS=305.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 129.9752 Da; putative annotation: N/A; putative formula: C3H3N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351220 SCANS=29681 57.033199 74.0 59.012501 401.0 71.012497 165.0 72.9916 47.0 73.028 44.0 74.023201 45.0 75.007401 151.0 79.955902 143.0 80.963799 35.0 83.048798 54.0 85.028099 331.0 87.007401 109.0 87.043701 63.0 89.023003 107.0 90.984497 38.0 91.038696 29.0 94.979202 36.0 95.012398 80.0 96.958702 288.0 99.007301 153.0 111.0802 30.0 113.023102 330.0 115.002296 33.0 117.018097 77.0 129.017899 35.0 133.064804 102.0 135.044205 27.0 139.038803 160.0 141.009903 62.0 146.059998 999.0 146.9599 37.0 147.063293 89.0 149.059692 33.0 165.127197 32.0 174.954803 26.0 175.023605 54.0 175.111496 45.0 183.138596 66.0 206.057602 55.0 207.065308 136.0 221.081207 32.0 227.128006 63.0 241.123001 83.0 257.129395 30.0 283.086914 42.0 283.119202 53.0 285.171814 25.0 287.61261 25.0 289.104797 114.0 297.138702 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351221 PEPMASS=358.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 167.035 Da; putative annotation: N/A; putative formula: C4H10NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_GF_2:scan:5740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351221 SCANS=29682 57.033501 34.0 59.0126 22.0 71.012398 21.0 84.020302 21.0 85.028297 684.0 87.007301 26.0 90.932404 76.0 96.007797 42.0 100.039101 36.0 100.940399 27.0 106.926903 20.0 108.044098 30.0 109.039497 20.0 111.007401 34.0 112.984299 41.0 113.034302 21.0 115.927696 57.0 127.050301 49.0 128.033905 37.0 129.018097 73.0 147.028702 130.0 151.050095 197.0 154.013504 75.0 167.032898 24.0 167.046799 68.0 172.119598 22.0 184.071594 57.0 187.070496 20.0 191.018906 140.0 202.082306 24.0 209.029404 111.0 211.035004 22.0 225.050201 36.0 238.1185 25.0 240.027695 22.0 253.093002 23.0 266.044006 26.0 268.022797 50.0 268.059387 32.0 284.017792 28.0 286.034088 116.0 296.054199 80.0 301.114288 30.0 312.049805 91.0 314.065186 63.0 322.066895 22.0 340.044006 27.0 357.150299 44.0 358.054596 999.0 358.160889 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351222 PEPMASS=901.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 560.3246 Da; putative annotation: N/A; putative formula: C26H48N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E5_RE5_01_8379:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351222 SCANS=29683 85.030296 145.0 99.008797 158.0 101.033096 184.0 113.025101 398.0 121.033401 117.0 125.0205 88.0 131.034698 102.0 143.0383 358.0 161.043503 482.0 163.0737 68.0 173.026794 87.0 174.957504 167.0 179.054001 437.0 180.062393 92.0 221.065903 229.0 235.096405 73.0 245.084595 116.0 248.955704 59.0 263.088287 256.0 280.957489 100.0 281.090393 122.0 321.140015 67.0 323.100403 82.0 323.133514 99.0 327.12561 83.0 332.109314 40.0 341.110992 84.0 369.199707 77.0 419.131805 57.0 464.095886 55.0 465.180298 79.0 562.18573 74.0 568.145691 89.0 675.339783 552.0 676.34137 215.0 692.19458 66.0 807.406189 36.0 837.321289 41.0 837.384277 999.0 838.382629 373.0 853.394714 180.0 854.396606 267.0 855.409302 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351223 PEPMASS=395.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 58.0461 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351223 SCANS=29684 55.200802 71.0 55.6007 73.0 57.034698 87.0 59.014099 108.0 68.2948 74.0 74.446899 81.0 79.362198 76.0 99.926102 332.0 100.927101 90.0 100.934196 255.0 107.864304 75.0 108.940598 70.0 108.978699 89.0 112.2892 77.0 115.920898 220.0 116.929001 826.0 118.020599 73.0 119.625 76.0 124.893204 72.0 132.203003 80.0 218.020996 107.0 300.971802 87.0 333.281006 137.0 351.291504 167.0 359.131012 86.0 377.143311 307.0 395.15451 999.0 395.276093 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351224 PEPMASS=403.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 62.0259 Da; putative annotation: N/A; putative formula: C4H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P6G:scan:3466 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351224 SCANS=29685 53.129002 50.0 61.4468 62.0 62.393299 52.0 66.242699 54.0 69.168297 61.0 71.013298 182.0 74.241302 61.0 80.204399 57.0 89.024101 610.0 91.028099 124.0 101.023804 159.0 107.452103 62.0 113.023804 212.0 119.034401 127.0 123.8592 54.0 141.071304 79.0 145.399399 52.0 148.101395 56.0 173.458694 320.0 179.055298 187.0 180.058594 93.0 181.060303 71.0 187.360397 53.0 300.416992 58.0 306.696686 55.0 323.091095 59.0 341.1091 127.0 342.111786 74.0 343.113586 999.0 344.316895 58.0 354.742798 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351225 PEPMASS=293.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 100.0326 Da; putative annotation: N/A; putative formula: C8H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098499_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351225 SCANS=29686 55.682701 48.0 59.012402 120.0 65.354202 48.0 71.012199 211.0 72.991501 138.0 75.007103 52.0 78.957397 66.0 83.012199 63.0 85.028099 306.0 87.007004 108.0 87.043404 86.0 89.022903 101.0 94.979301 75.0 96.958603 584.0 99.007004 71.0 101.003799 128.0 101.023003 85.0 105.0177 284.0 113.023003 265.0 115.001999 64.0 117.0177 58.0 127.049599 121.0 128.033997 57.0 129.018402 232.0 129.054199 94.0 130.049896 56.0 131.014404 805.0 131.033493 199.0 139.000397 98.0 141.181 45.0 142.096497 52.0 142.997604 57.0 155.045197 48.0 156.998306 67.0 157.012299 69.0 161.044403 112.0 172.976898 52.0 173.025406 92.0 173.044601 160.0 173.057297 86.0 175.024597 69.0 178.168396 45.0 187.838699 52.0 203.036102 500.0 220.7117 51.0 233.047302 152.0 247.014206 58.0 274.881012 219.0 292.891296 74.0 293.066986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351226 PEPMASS=401.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 268.0961 Da; putative annotation: N/A; putative formula: C14H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240507_NEG_B1:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351226 SCANS=29687 57.034901 113.0 59.014099 223.0 71.014099 53.0 72.993301 152.0 73.029602 112.0 83.050797 80.0 85.0299 75.0 87.009102 147.0 87.045601 75.0 95.050797 53.0 97.066498 54.0 99.0457 76.0 111.045799 63.0 113.025299 61.0 115.040604 68.0 123.082497 52.0 125.061302 82.0 127.040802 57.0 135.082199 82.0 137.0616 61.0 137.098297 56.0 139.040695 58.0 139.077698 65.0 149.098297 58.0 151.077805 75.0 153.056595 51.0 163.077301 51.0 163.113403 75.0 165.093399 76.0 177.092896 55.0 189.129105 128.0 191.108597 60.0 193.088104 53.0 207.103806 62.0 207.140106 132.0 233.119705 142.0 244.174698 64.0 251.130203 162.0 277.109497 101.0 295.119385 212.0 295.156097 62.0 313.129791 100.0 321.099396 63.0 339.102112 212.0 339.146301 127.0 357.109985 227.0 357.160797 107.0 383.090607 328.0 401.108704 999.0 401.151093 527.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351227 PEPMASS=196.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_07_Pool_Hilic_neg-Pool:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351227 SCANS=29688 58.0271 74.0 76.970901 85.0 80.036797 87.0 80.968697 58.0 81.045097 175.0 93.045097 250.0 94.980103 253.0 100.923599 65.0 110.071602 999.0 117.928596 35.0 152.0811 120.0 154.060501 382.0 160.002594 62.0 160.891403 823.0 177.890701 908.0 195.906693 386.0 196.070999 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351228 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(4-Chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one (delta mass: 44.034 Da; putative annotation: N/A; putative formula: CH4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351228 SCANS=29689 72.991501 11.0 105.033203 15.0 109.028099 825.0 117.033203 41.0 119.048798 19.0 121.028099 42.0 124.015404 14.0 133.028198 180.0 134.036102 91.0 135.043793 798.0 137.022995 64.0 139.038803 29.0 147.043503 11.0 149.0233 29.0 150.030807 31.0 151.038803 121.0 165.018005 13.0 175.038895 141.0 177.017899 41.0 178.026001 157.0 179.033905 999.0 191.033798 12.0 219.029205 119.0 239.034393 15.0 241.050507 12.0 285.040009 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351229 PEPMASS=711.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 518.1847 Da; putative annotation: N/A; putative formula: C19H34O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351229 SCANS=29690 59.013302 13.0 61.042198 12.0 71.013298 67.0 72.992798 89.0 73.029198 43.0 81.160896 11.0 83.013603 11.0 85.029404 65.0 95.014 16.0 99.009102 25.0 101.024696 50.0 103.040497 13.0 108.376198 11.0 113.024597 198.0 115.040604 12.0 116.802498 10.0 129.019608 84.0 131.035202 124.0 157.014496 75.0 175.024902 148.0 207.051102 999.0 212.038193 10.0 261.296295 13.0 272.907501 10.0 411.466614 15.0 508.570801 13.0 536.090515 12.0 706.217773 15.0 711.218994 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351230 PEPMASS=471.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 338.1027 Da; putative annotation: N/A; putative formula: C18H10N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230905_NEG_B0:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351230 SCANS=29691 57.034901 91.0 59.014198 220.0 71.014297 94.0 72.9935 223.0 73.0299 125.0 83.050598 93.0 85.029999 86.0 87.0093 161.0 87.045502 77.0 95.050499 81.0 97.0299 90.0 97.066399 104.0 99.0093 102.0 99.045799 89.0 109.066803 120.0 111.009102 69.0 111.046204 94.0 115.040802 80.0 116.929199 119.0 121.067001 104.0 123.045998 77.0 127.041397 67.0 135.082199 101.0 137.061401 102.0 139.040497 79.0 139.077698 67.0 151.077606 77.0 153.056793 98.0 163.077194 68.0 173.098404 71.0 187.1138 77.0 189.093002 81.0 189.128799 87.0 215.144897 137.0 217.088394 80.0 217.125397 80.0 233.119904 106.0 233.156006 103.0 241.124496 73.0 259.135101 137.0 277.1474 94.0 303.125397 117.0 321.13501 134.0 365.125092 145.0 383.130493 102.0 409.104004 224.0 427.11319 195.0 427.168793 107.0 453.098694 329.0 471.120911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351231 PEPMASS=313.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 131.0628 Da; putative annotation: N/A; putative formula: C3H9N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-01:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351231 SCANS=29692 57.975101 13.0 59.013199 13.0 72.992699 16.0 75.0084 26.0 93.034401 11.0 96.959999 14.0 121.066002 80.0 127.1129 11.0 130.087296 10.0 131.050293 91.0 137.024506 18.0 145.065903 71.0 147.045197 21.0 149.060898 999.0 150.064194 109.0 163.076599 537.0 164.079895 60.0 165.055695 16.0 189.055893 13.0 207.175797 21.0 251.165497 28.0 253.180893 14.0 269.118103 14.0 269.1763 21.0 285.124298 11.0 287.140198 11.0 297.170898 14.0 313.106201 34.0 313.145203 17.0 313.165894 32.0 313.203613 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351232 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351232 SCANS=29693 55.0187 30.0 59.013699 375.0 72.991798 92.0 73.030197 92.0 87.006104 50.0 97.030197 53.0 99.044601 54.0 101.021103 27.0 101.062302 108.0 107.051003 250.0 109.024803 112.0 116.071899 58.0 124.077797 150.0 127.039703 121.0 139.039902 143.0 151.0383 165.0 153.054703 67.0 155.034607 67.0 165.064804 104.0 169.098206 35.0 170.155304 210.0 193.0522 149.0 200.056595 152.0 207.0616 116.0 211.060303 176.0 225.074005 121.0 225.141907 40.0 241.071793 84.0 267.092804 132.0 285.051514 250.0 285.095001 999.0 285.180115 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351233 PEPMASS=383.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 70.0012 Da; putative annotation: N/A; putative formula: C2H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S1:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351233 SCANS=29694 59.014 235.0 68.998901 19.0 71.013496 24.0 73.029297 44.0 75.009399 30.0 77.0401 30.0 80.965897 31.0 83.0495 42.0 85.026802 21.0 87.010201 54.0 89.0242 131.0 103.041702 94.0 108.0457 24.0 111.020599 24.0 113.035896 343.0 119.0354 50.0 121.029404 171.0 127.040703 78.0 136.076294 27.0 137.024704 41.0 137.060501 95.0 138.057297 122.0 145.047699 28.0 147.065308 98.0 153.065399 100.0 155.034897 22.0 155.043701 29.0 156.071106 65.0 156.102997 281.0 162.064102 29.0 163.063202 44.0 169.049194 75.0 170.055603 226.0 171.031601 60.0 176.071899 31.0 181.098602 62.0 185.045303 78.0 185.091095 63.0 199.064606 24.0 200.094894 57.0 201.015594 49.0 219.034607 231.0 219.0439 51.0 219.076996 999.0 233.0681 176.0 247.078094 73.0 269.066406 28.0 269.117798 38.0 323.136292 83.0 383.087097 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351234 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:5869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351234 SCANS=29695 53.397099 76.0 67.202698 71.0 67.4011 86.0 69.178497 73.0 71.8899 78.0 72.522102 75.0 76.6427 76.0 76.713097 81.0 82.250504 80.0 84.793198 75.0 89.290497 96.0 91.912102 183.0 91.914902 162.0 95.779999 83.0 97.029404 102.0 108.021599 345.0 118.0205 84.0 121.029503 163.0 123.045097 345.0 125.024498 967.0 133.381897 82.0 136.213898 85.0 149.0242 519.0 150.027496 106.0 150.825302 95.0 152.011307 999.0 153.014404 110.0 158.999802 106.0 160.960098 93.0 167.034805 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351235 PEPMASS=385.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 159.9106 Da; putative annotation: N/A; putative formula: C4OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:QCDIA_02_C18neg:scan:10269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351235 SCANS=29696 65.013199 129.0 65.997101 43.0 66.0084 187.0 76.968697 59.0 78.957703 88.0 82.039703 126.0 83.023697 53.0 92.024002 50.0 94.9795 71.0 99.9245 107.0 106.039803 999.0 107.035004 170.0 107.042999 58.0 115.919502 70.0 116.024101 45.0 116.9272 142.0 118.040001 79.0 120.055496 80.0 121.051003 106.0 130.039703 85.0 131.035202 115.0 132.055405 110.0 133.0504 121.0 144.055405 45.0 145.050797 98.0 147.066498 116.0 156.055695 44.0 157.050705 118.0 158.046295 58.0 159.066406 76.0 171.067001 88.0 172.061996 92.0 173.082108 45.0 183.066803 45.0 184.061905 53.0 185.082306 44.0 186.079102 47.0 196.062103 48.0 197.082306 42.0 198.078201 74.0 210.078506 67.0 211.073105 48.0 212.094193 60.0 222.0784 60.0 223.074707 46.0 224.095703 55.0 225.090393 50.0 237.092102 49.0 239.106903 58.0 251.107193 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351236 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_5:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351236 SCANS=29697 50.457401 16.0 52.043701 17.0 56.287998 19.0 59.550301 20.0 60.941002 18.0 63.944599 16.0 71.591797 20.0 74.365097 20.0 79.637604 17.0 92.993896 25.0 100.175201 20.0 107.048798 147.0 131.048904 48.0 137.059692 336.0 147.0439 117.0 159.080505 72.0 161.095993 61.0 170.985901 27.0 175.039093 999.0 188.047699 36.0 191.108093 25.0 201.054901 62.0 205.086304 386.0 215.071304 24.0 220.037094 30.0 231.065796 29.0 251.145706 28.0 263.107391 96.0 270.053314 44.0 270.980713 24.0 278.986694 56.0 281.081787 194.0 282.089691 29.0 295.134491 83.0 298.994598 37.0 307.096802 112.0 339.12381 884.0 339.158905 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351237 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 486.1583 Da; putative annotation: N/A; putative formula: C18H30O15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A4:scan:75 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351237 SCANS=29698 59.013199 207.0 59.886902 73.0 67.366997 76.0 71.013397 84.0 87.008202 108.0 89.024002 315.0 90.973503 85.0 97.232597 76.0 101.024101 145.0 113.024597 160.0 114.129303 75.0 125.097397 310.0 134.776993 83.0 169.087097 95.0 178.456497 95.0 179.056305 135.0 187.0979 999.0 263.575287 101.0 380.48941 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351238 PEPMASS=285.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 90.0834 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:18_DHA_ester_V70_F3:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351238 SCANS=29699 59.013599 254.0 65.039597 51.0 69.034401 158.0 70.415497 44.0 71.013603 472.0 73.029297 231.0 78.959 49.0 81.034401 203.0 82.442001 49.0 83.050003 114.0 84.021599 78.0 85.029198 130.0 89.097198 51.0 93.034302 100.0 95.050003 53.0 97.029297 73.0 99.044998 110.0 106.042297 82.0 107.086601 108.0 109.029602 101.0 109.065804 81.0 110.037102 244.0 111.044899 314.0 119.037697 51.0 119.050102 57.0 122.380997 44.0 123.044998 75.0 125.387802 50.0 126.195602 51.0 132.057999 97.0 133.994904 47.0 135.081299 92.0 137.060593 131.0 137.097107 418.0 145.065598 58.0 147.081406 999.0 148.960403 45.0 159.110306 51.0 163.076401 169.0 165.091995 647.0 173.097107 321.0 173.477493 86.0 181.086899 582.0 191.107697 238.0 194.213501 53.0 209.081802 137.0 220.830795 62.0 245.223801 46.0 267.124298 59.0 285.134613 583.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351239 PEPMASS=369.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 154.0478 Da; putative annotation: N/A; putative formula: C5H6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351239 SCANS=29700 91.798401 14.0 171.044205 56.0 215.034195 999.0 249.055099 36.0 251.071503 13.0 256.037598 14.0 265.047089 15.0 267.065887 26.0 277.050293 68.0 278.058685 33.0 279.066315 10.0 293.045288 24.0 294.053009 43.0 295.024414 16.0 295.060211 138.0 309.075897 48.0 310.084412 31.0 321.040405 10.0 325.106812 28.0 337.028503 23.0 339.050415 68.0 353.065491 29.0 354.074707 91.0 369.097687 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351240 PEPMASS=137.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 12.0002 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2689:pooled_FRAG_NEG:scan:7088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351240 SCANS=29701 53.857101 187.0 60.195099 180.0 65.014198 515.0 65.998398 328.0 66.009399 465.0 66.034401 183.0 67.0299 999.0 68.014 739.0 78.9589 656.0 93.034798 927.0 94.0299 311.0 95.025299 420.0 96.0093 387.0 108.021896 227.0 109.0411 354.0 109.834702 168.0 110.035896 424.0 114.951897 315.0 119.025597 283.0 120.020798 330.0 125.039703 193.0 136.892395 334.0 136.940308 567.0 137.025894 245.0 137.035202 885.0 137.055099 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351241 PEPMASS=457.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 324.1223 Da; putative annotation: N/A; putative formula: C17H16N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B6:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351241 SCANS=29702 50.797001 56.0 57.034801 108.0 59.014099 207.0 71.014099 63.0 71.050499 57.0 72.993401 152.0 73.0299 120.0 85.029999 118.0 87.008904 141.0 87.0457 73.0 95.050499 54.0 97.066299 54.0 99.045502 105.0 109.066299 81.0 111.046204 72.0 113.025002 86.0 115.040497 58.0 116.929298 53.0 123.082199 63.0 125.025101 69.0 125.0616 79.0 127.040703 58.0 131.035797 53.0 135.082199 56.0 137.061493 70.0 137.098099 72.0 139.076706 64.0 147.083298 55.0 149.0979 53.0 151.078003 70.0 163.113998 67.0 165.093201 61.0 167.072403 57.0 177.093201 54.0 201.129898 62.0 203.145401 62.0 219.104202 62.0 245.155396 104.0 263.130707 55.0 263.166687 72.0 307.155487 107.0 325.168488 56.0 333.135895 81.0 351.140411 168.0 369.149506 139.0 377.124298 73.0 395.127502 240.0 413.135712 248.0 439.120514 322.0 457.141907 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351242 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 278.1158 Da; putative annotation: (2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C15H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_061:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351242 SCANS=29703 55.018902 135.0 57.034302 605.0 59.013599 999.0 69.033897 135.0 71.013603 167.0 71.049698 239.0 72.992897 606.0 73.029297 684.0 75.0084 180.0 81.034897 185.0 83.050499 266.0 85.029099 347.0 85.065201 134.0 87.008698 564.0 87.044701 435.0 95.049797 192.0 96.960403 174.0 97.029503 264.0 97.065498 261.0 99.008202 129.0 99.044601 307.0 109.066498 186.0 111.045403 193.0 111.081299 234.0 113.024399 297.0 113.060898 302.0 115.040199 175.0 116.929398 138.0 121.066704 169.0 123.044296 177.0 123.0812 267.0 125.025398 161.0 125.0606 251.0 125.096603 143.0 135.081894 149.0 137.063095 149.0 137.098801 157.0 139.040695 143.0 139.076599 214.0 149.098099 153.0 151.076294 141.0 167.109406 132.0 177.094193 157.0 177.129395 190.0 179.149597 140.0 203.105103 150.0 203.144897 140.0 205.124298 136.0 217.163193 149.0 411.173187 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351243 PEPMASS=201.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 52.0313 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351243 SCANS=29704 57.034599 333.0 57.036098 166.0 57.037601 56.0 59.009499 83.0 59.0135 999.0 59.0182 83.0 59.018902 83.0 59.022099 83.0 69.032898 56.0 69.034599 56.0 69.036301 83.0 71.013901 194.0 78.961098 56.0 85.0317 56.0 85.065598 28.0 85.067497 56.0 85.073997 28.0 86.031998 28.0 86.188301 28.0 87.009697 28.0 87.046799 28.0 87.048698 28.0 87.050598 28.0 87.053398 28.0 96.020798 56.0 98.7061 28.0 99.044998 56.0 111.043098 222.0 111.045197 333.0 111.0495 56.0 111.052803 83.0 129.055405 333.0 129.059998 111.0 139.075104 250.0 139.077499 278.0 139.0811 111.0 140.069702 83.0 141.053207 111.0 141.054398 111.0 141.056793 166.0 157.0867 111.0 157.087997 111.0 165.055801 111.0 165.062302 56.0 183.061096 56.0 183.066696 139.0 183.072205 111.0 201.077103 111.0 201.080002 83.0 201.121902 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351244 PEPMASS=289.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 60.0236 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097001_n:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351244 SCANS=29705 59.012299 192.0 59.765099 121.0 66.411102 112.0 71.012299 180.0 72.991699 124.0 74.301697 98.0 75.007599 96.0 78.957497 187.0 83.049103 190.0 85.027802 164.0 85.561401 113.0 87.007401 105.0 89.023399 153.0 95.012299 132.0 96.958801 999.0 96.968399 114.0 105.554901 97.0 107.138397 123.0 109.028198 310.0 111.007698 222.0 111.043098 135.0 113.350098 122.0 127.002098 137.0 136.015793 111.0 138.850296 117.0 139.002594 206.0 141.017807 199.0 161.023407 113.0 171.030502 154.0 171.064407 181.0 182.021393 100.0 201.054001 424.0 238.173996 127.0 245.033798 552.0 273.040314 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351245 PEPMASS=808.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.5337 Da; putative annotation: N/A; putative formula: C35H71N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351245 SCANS=29706 59.012699 201.0 60.016102 20.0 71.012703 194.0 72.015999 11.0 89.023499 328.0 90.026703 41.0 96.731598 38.0 101.023499 253.0 102.027 33.0 102.479797 12.0 113.023499 128.0 119.034302 166.0 120.037804 14.0 131.034103 11.0 143.034393 64.0 149.045105 19.0 161.045593 79.0 162.048599 19.0 179.056396 122.0 180.059006 43.0 243.195908 11.0 255.233505 41.0 256.235107 35.0 281.248291 77.0 283.262909 14.0 297.279205 302.0 303.232208 20.0 327.230408 15.0 328.235809 15.0 331.263702 999.0 332.26651 74.0 333.269501 44.0 334.273285 37.0 359.294708 19.0 360.297699 37.0 361.302185 14.0 364.329102 13.0 417.239807 50.0 435.248901 14.0 463.229095 11.0 494.325592 65.0 622.104675 11.0 645.605591 15.0 646.608398 85.0 721.484375 120.0 726.541199 103.0 745.557617 51.0 747.578613 15.0 748.577271 175.0 808.599304 637.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351246 PEPMASS=482.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 319.1321 Da; putative annotation: N/A; putative formula: C19H17N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-QC4-0803-NEG:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351246 SCANS=29707 98.022598 24.0 113.034103 34.0 115.054703 70.0 116.051003 17.0 116.059799 17.0 127.053902 18.0 130.064606 65.0 145.058899 107.0 146.065796 15.0 155.047394 45.0 164.071503 119.0 165.076401 68.0 169.079803 42.0 170.076401 11.0 173.053299 11.0 186.053497 44.0 188.082504 33.0 199.0858 34.0 204.087494 35.0 211.080002 12.0 229.095795 12.0 230.092606 37.0 247.132599 25.0 254.070007 39.0 279.113312 27.0 291.138306 62.0 292.144104 28.0 292.156097 55.0 304.137604 42.0 333.156006 30.0 334.15329 15.0 336.132812 59.0 346.150909 75.0 348.136597 45.0 377.141998 220.0 378.148804 560.0 390.1492 280.0 407.1474 123.0 407.167297 123.0 408.155609 364.0 420.153107 116.0 422.17099 50.0 437.166107 51.0 438.168091 857.0 451.167694 69.0 452.176788 172.0 482.191406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351247 PEPMASS=414.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 235.834 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096975_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351247 SCANS=29708 59.012299 274.0 71.012199 196.0 72.991699 230.0 73.028099 60.0 75.007301 233.0 78.957603 427.0 85.027802 69.0 87.007301 88.0 89.023003 338.0 94.979401 83.0 96.622002 48.0 96.958702 481.0 99.007401 81.0 101.0233 258.0 103.002098 79.0 105.017899 160.0 113.022903 238.0 118.9403 48.0 119.033699 202.0 125.023697 63.0 135.028595 54.0 161.044907 51.0 164.933899 86.0 168.587906 50.0 179.055801 61.0 180.911804 77.0 183.2173 48.0 195.2771 51.0 216.926498 120.0 238.880096 59.0 248.904694 57.0 250.919098 284.0 252.934402 53.0 253.0923 71.0 254.855698 91.0 256.851501 84.0 260.878296 156.0 262.870209 59.0 276.847809 107.0 277.869202 50.0 278.845215 173.0 278.915405 999.0 295.102112 53.0 318.918396 109.0 349.633087 54.0 356.823212 49.0 368.80069 132.0 386.812988 62.0 414.765106 86.0 415.146698 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351248 PEPMASS=294.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 69.057 Da; putative annotation: N/A; putative formula: C4H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:3502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351248 SCANS=29709 54.4692 83.0 60.7411 86.0 65.0131 82.0 66.008301 333.0 66.836601 84.0 74.343498 85.0 82.039497 101.0 83.0243 99.0 85.061897 93.0 105.0438 93.0 106.034401 93.0 106.040001 999.0 107.035599 227.0 110.696098 84.0 114.378403 108.0 121.050903 132.0 122.799599 98.0 131.035797 130.0 132.055298 117.0 143.183899 94.0 157.007904 97.0 171.067398 131.0 225.089996 159.0 228.1017 115.0 229.102295 132.0 252.102798 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351249 PEPMASS=170.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 17.0343 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351249 SCANS=29710 72.008904 12.0 73.012398 138.0 74.015701 415.0 109.075401 15.0 110.078903 55.0 125.069801 21.0 126.073502 74.0 152.061493 15.0 153.065002 61.0 154.068298 328.0 155.071594 999.0 170.091705 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351250 PEPMASS=442.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 101.0494 Da; putative annotation: N/A; putative formula: C3H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:4440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351250 SCANS=29711 57.033798 55.0 59.010899 255.0 71.014099 127.0 85.025902 127.0 89.020302 437.0 90.040298 55.0 99.009201 64.0 100.043999 127.0 101.0205 127.0 112.781403 55.0 113.020302 999.0 114.396004 55.0 119.031097 318.0 125.023201 64.0 131.036804 64.0 141.010605 191.0 142.0522 127.0 143.037094 127.0 149.0439 64.0 152.028595 55.0 156.022598 64.0 160.056 127.0 161.049698 191.0 179.058594 318.0 179.822906 55.0 187.950394 55.0 204.977707 55.0 220.079102 64.0 221.060104 127.0 231.177902 55.0 237.000595 55.0 246.995605 64.0 247.972794 55.0 260.019714 55.0 263.085785 64.0 270.937103 127.0 271.948914 55.0 281.904388 55.0 286.198608 55.0 290.070312 55.0 316.089203 55.0 328.98349 191.0 351.834412 55.0 352.947693 191.0 368.969696 64.0 392.935211 55.0 410.983704 64.0 434.947693 127.0 442.0578 55.0 442.196594 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351251 PEPMASS=329.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 116.0581 Da; putative annotation: N/A; putative formula: C4H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351251 SCANS=29712 46.6469 43.0 47.535099 36.0 49.744202 36.0 91.295898 38.0 101.013702 56.0 108.613602 42.0 115.051804 42.0 117.043503 38.0 125.098198 80.0 147.515305 35.0 151.108002 45.0 157.093307 75.0 171.105499 56.0 185.117203 169.0 195.104294 60.0 195.169907 38.0 198.122604 42.0 199.130905 359.0 200.142502 36.0 201.0112 36.0 201.112793 238.0 202.124298 38.0 209.123306 64.0 211.152802 62.0 213.117294 51.0 215.119705 107.0 221.155502 69.0 228.131897 43.0 229.137207 381.0 230.145599 78.0 230.514206 48.0 231.225998 36.0 245.155396 35.0 249.182999 62.0 257.144196 70.0 258.171906 42.0 265.194 135.0 267.191315 130.0 269.196503 89.0 283.1828 130.0 284.108887 47.0 285.055908 57.0 285.202301 999.0 286.195312 163.0 287.201904 52.0 295.050293 47.0 311.072388 37.0 327.224487 66.0 327.308105 36.0 329.169312 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351252 PEPMASS=423.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 95.0618 Da; putative annotation: N/A; putative formula: C3H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351252 SCANS=29713 53.824001 103.0 55.197201 112.0 56.513199 164.0 58.092999 124.0 59.012299 330.0 64.276398 138.0 69.904701 103.0 71.012299 204.0 74.705704 115.0 75.007202 129.0 76.891701 122.0 85.028 795.0 91.792397 128.0 94.054398 129.0 95.012604 138.0 99.007202 205.0 113.022903 728.0 121.028503 134.0 145.985306 144.0 195.729095 178.0 245.117706 228.0 247.133804 999.0 332.367615 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351253 PEPMASS=437.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 223.9842 Da; putative annotation: N/A; putative formula: C5H9N2O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351253 SCANS=29714 151.047897 29.0 177.1866 19.0 178.818298 18.0 213.127106 51.0 217.333099 45.0 240.151703 11.0 243.185593 18.0 252.027893 12.0 256.115997 13.0 259.223999 31.0 261.295105 51.0 270.218994 24.0 275.145691 15.0 287.241699 36.0 293.241791 19.0 305.069794 84.0 306.09671 40.0 313.287292 35.0 319.123993 41.0 330.230286 26.0 331.235291 47.0 332.201508 41.0 338.066803 17.0 344.904114 13.0 346.153412 18.0 346.786713 75.0 348.228699 55.0 349.13501 147.0 349.833008 17.0 356.264801 12.0 357.171387 68.0 369.302612 15.0 374.045685 20.0 375.183014 206.0 379.181702 90.0 383.159912 25.0 391.122894 117.0 392.074005 230.0 393.119598 999.0 394.115906 63.0 396.326294 13.0 399.036011 30.0 400.893799 81.0 401.40921 46.0 418.05661 108.0 418.947296 860.0 420.188385 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351254 PEPMASS=329.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 150.0334 Da; putative annotation: Homogentisic acid - 40.0 eV; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351254 SCANS=29715 51.205399 37.0 59.014 389.0 71.014297 220.0 73.991501 42.0 80.108101 44.0 89.024902 198.0 101.024498 210.0 113.025299 141.0 119.035103 64.0 122.038002 999.0 122.060402 72.0 123.045799 248.0 133.050995 45.0 137.061905 44.0 138.908005 92.0 151.078293 89.0 154.945801 58.0 161.046204 97.0 165.057693 78.0 167.036194 57.0 177.058594 80.0 217.128601 62.0 223.969406 187.0 243.106995 51.0 270.833588 63.0 285.187805 84.0 292.813293 72.0 311.167999 131.0 329.174103 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351255 PEPMASS=648.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 499.1504 Da; putative annotation: N/A; putative formula: C27H17N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:4655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351255 SCANS=29716 59.012901 162.0 71.012901 91.0 81.425102 60.0 85.028503 57.0 85.112099 47.0 89.023598 156.0 101.023697 109.0 113.023598 141.0 128.034393 999.0 131.0345 115.0 146.044296 74.0 149.0448 53.0 191.055801 84.0 225.087402 97.0 243.097794 123.0 435.625214 55.0 485.225311 128.0 486.226501 73.0 546.356812 54.0 557.240479 58.0 558.246582 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351256 PEPMASS=1277.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 612.3434 Da; putative annotation: N/A; putative formula: C36H48N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C9_GC9_01_8322:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351256 SCANS=29717 85.027397 51.0 87.047897 38.0 89.023499 81.0 101.024597 132.0 113.023697 181.0 119.030296 85.0 143.033096 112.0 144.041397 29.0 161.052902 122.0 167.030807 44.0 179.055099 248.0 206.150803 40.0 209.016998 27.0 221.067093 486.0 225.000504 27.0 231.001205 30.0 232.983093 34.0 249.657806 49.0 257.021515 35.0 263.076813 154.0 264.081787 35.0 293.087189 31.0 305.085297 45.0 326.616791 28.0 341.118408 65.0 383.114685 448.0 384.121613 69.0 425.15509 27.0 449.13501 55.0 467.130402 37.0 485.148712 50.0 485.326385 999.0 486.335785 155.0 509.150787 31.0 527.171387 27.0 569.364807 75.0 611.169189 69.0 645.980713 33.0 647.205078 142.0 648.193604 46.0 648.225708 61.0 689.241821 30.0 953.48468 90.0 954.499207 50.0 955.49762 142.0 956.503479 58.0 1133.535767 119.0 1134.546753 33.0 1175.565186 27.0 1277.56543 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351257 PEPMASS=519.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 340.3128 Da; putative annotation: N/A; putative formula: C25H40) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:13005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351257 SCANS=29718 52.918301 114.0 57.743999 111.0 58.545799 110.0 59.013 699.0 62.721802 100.0 63.02 116.0 66.114998 104.0 67.239197 131.0 68.499298 109.0 70.9347 106.0 71.0131 395.0 89.024002 999.0 91.913399 229.0 96.0224 106.0 97.222298 121.0 97.886497 112.0 101.0242 677.0 112.985703 382.0 113.024399 346.0 119.034897 382.0 125.108597 144.0 128.930893 123.0 128.953903 134.0 142.992599 144.0 171.221893 141.0 179.055801 142.0 185.141495 131.0 212.309601 149.0 212.344604 134.0 219.2733 159.0 225.222198 385.0 296.259186 606.0 308.556793 161.0 340.249786 263.0 472.352509 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351258 PEPMASS=454.702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 182.6328 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-01391_NEG:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351258 SCANS=29719 51.591301 69.0 52.316299 56.0 60.611198 64.0 65.457199 56.0 66.593903 64.0 71.056503 62.0 77.929199 65.0 84.527496 63.0 91.874001 56.0 92.928101 955.0 94.925201 999.0 96.922203 103.0 116.880501 55.0 125.075798 67.0 141.495499 72.0 150.886703 246.0 152.883804 525.0 154.880707 110.0 162.839905 69.0 181.622498 65.0 188.597504 52.0 208.844894 164.0 210.842697 371.0 212.839401 282.0 268.800903 194.0 270.798004 252.0 278.365204 64.0 321.150787 68.0 419.911102 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351259 PEPMASS=245.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 112.089 Da; putative annotation: N/A; putative formula: C7H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ea:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351259 SCANS=29720 57.033901 44.0 59.013199 999.0 60.016499 10.0 71.013397 186.0 71.049797 28.0 73.029099 66.0 79.957001 28.0 83.013496 96.0 83.049896 156.0 87.044998 53.0 99.081497 32.0 101.024399 179.0 110.037598 26.0 111.081902 10.0 113.097397 242.0 114.100899 10.0 115.040298 86.0 116.050499 22.0 125.097198 39.0 127.112701 19.0 128.964493 36.0 129.092194 128.0 131.035095 11.0 134.0616 18.0 137.097504 26.0 139.113098 10.0 141.0923 22.0 143.108002 26.0 145.0513 41.0 149.097107 47.0 157.087204 26.0 165.055496 38.0 165.128601 153.0 167.107803 248.0 168.110992 18.0 171.102295 57.0 173.082108 55.0 178.0513 53.0 180.989594 185.0 183.139008 83.0 185.118805 23.0 201.149994 35.0 204.989807 121.0 209.118195 24.0 224.996399 61.0 227.128906 72.0 245.009506 32.0 245.139496 610.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351260 PEPMASS=841.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 666.3618 Da; putative annotation: N/A; putative formula: C30H51N8O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351260 SCANS=29721 59.012501 71.0 59.7635 18.0 64.941704 18.0 71.012398 130.0 72.584602 17.0 72.9916 21.0 75.007301 170.0 77.5522 18.0 85.028 275.0 87.007301 44.0 89.023003 29.0 90.875198 17.0 91.803596 19.0 95.012299 61.0 99.007202 74.0 103.002502 34.0 109.381699 21.0 111.764198 21.0 112.159897 18.0 113.023003 401.0 117.017899 24.0 120.508003 17.0 136.0392 19.0 144.197906 19.0 175.023697 65.0 193.034698 47.0 198.696198 19.0 249.337296 20.0 319.153198 46.0 319.19101 999.0 341.165314 24.0 345.15509 421.0 434.595215 22.0 495.223389 205.0 575.039673 24.0 709.158325 24.0 731.617615 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351261 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 85.2047 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta35_24HRS_A_LIPID_004_NEG_24Mar16_Legolas_Mclass:scan:7232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351261 SCANS=29722 115.102699 29.0 126.084602 82.0 137.256805 57.0 141.089905 130.0 149.673904 58.0 153.119202 55.0 154.937805 116.0 170.025208 190.0 173.201401 473.0 184.2509 82.0 187.350601 138.0 193.169998 105.0 195.219498 240.0 197.171707 356.0 211.249496 999.0 213.237701 126.0 227.111694 29.0 228.228806 151.0 237.254501 320.0 238.085602 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351262 PEPMASS=770.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 577.4695 Da; putative annotation: N/A; putative formula: C35H63NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351262 SCANS=29723 59.013302 126.0 69.689499 25.0 69.691597 49.0 71.011597 20.0 71.013496 242.0 72.990799 16.0 72.992798 198.0 75.008499 64.0 78.058502 24.0 78.060699 31.0 80.501198 15.0 80.503197 32.0 85.029503 210.0 87.008797 80.0 89.024399 87.0 95.014099 19.0 96.873596 12.0 99.009003 49.0 102.081398 11.0 103.0037 15.0 107.257698 11.0 113.024696 456.0 113.028603 16.0 117.019302 19.0 133.014496 205.0 137.757797 13.0 153.017303 80.0 154.996506 742.0 164.684097 12.0 166.996597 18.0 193.035599 79.0 197.191299 48.0 215.017807 149.0 225.186203 13.0 256.684113 13.0 268.229187 19.0 282.281097 27.0 291.994293 13.0 445.841888 12.0 498.305389 98.0 508.473602 49.0 526.484619 96.0 544.254272 13.0 574.458679 13.0 582.449402 14.0 635.561584 14.0 686.742615 15.0 702.517883 999.0 724.499878 859.0 746.259583 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351263 PEPMASS=293.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 134.0404 Da; putative annotation: N/A; putative formula: C5H10O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ra.ac._1-A,5_01_16822:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351263 SCANS=29724 77.262604 92.0 82.567101 168.0 101.022903 126.0 105.563301 95.0 108.856796 145.0 113.022499 999.0 114.029503 309.0 115.006104 175.0 115.036201 156.0 117.019302 175.0 121.490997 130.0 127.481003 95.0 130.022598 210.0 131.039703 286.0 133.038895 122.0 137.037506 160.0 144.336899 80.0 148.949295 183.0 152.076797 126.0 176.806198 88.0 182.776306 84.0 187.772003 88.0 189.024506 145.0 190.889297 137.0 207.397202 76.0 237.929504 103.0 245.675095 99.0 249.037003 118.0 257.039093 153.0 257.828308 88.0 261.125214 88.0 269.273895 95.0 275.050507 95.0 293.089386 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351264 PEPMASS=393.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 182.0189 Da; putative annotation: N/A; putative formula: C4H2N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:4068 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351264 SCANS=29725 55.563099 83.0 59.0121 603.0 63.678001 75.0 67.118301 70.0 67.568802 91.0 70.421501 68.0 71.012299 999.0 73.027603 134.0 75.213898 87.0 89.022697 129.0 89.417503 84.0 99.006897 204.0 101.022797 148.0 120.533401 89.0 130.0168 94.0 141.015503 521.0 142.067505 89.0 153.015594 383.0 181.0103 106.0 190.576004 87.0 273.061798 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351265 PEPMASS=455.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.9752 Da; putative annotation: N/A; putative formula: C4H10O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351265 SCANS=29726 51.695599 33.0 55.017399 41.0 57.033199 175.0 59.012501 240.0 61.9869 84.0 71.012398 293.0 72.9916 200.0 73.028099 62.0 74.0233 999.0 75.002998 50.0 75.007301 859.0 75.011299 63.0 76.968697 88.0 78.957603 37.0 79.955803 47.0 80.963501 33.0 83.012398 46.0 85.028 935.0 87.007301 187.0 89.022797 64.0 91.792198 52.0 94.979103 114.0 95.012299 105.0 96.958603 97.0 99.007401 98.0 103.002296 56.0 113.023003 592.0 114.026199 38.0 115.002403 48.0 117.0177 52.0 129.018097 46.0 133.012497 34.0 135.131699 32.0 146.080994 116.0 154.946701 33.0 175.023697 55.0 259.624115 32.0 269.210388 49.0 277.123688 37.0 355.167999 37.0 397.214386 34.0 402.299805 32.0 429.759613 32.0 445.24231 66.0 446.233887 52.0 446.291199 651.0 447.2966 189.0 448.300201 55.0 449.151215 52.0 451.21991 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351266 PEPMASS=463.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Metanephrine (delta mass: 267.0266 Da; putative annotation: N/A; putative formula: C7H6N7O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3534 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351266 SCANS=29727 59.012299 42.0 71.012299 112.0 72.991501 20.0 73.027496 19.0 83.012001 28.0 85.028 48.0 88.986603 39.0 89.022797 29.0 91.066399 21.0 91.800697 136.0 93.033203 394.0 101.023003 128.0 107.012199 22.0 109.028099 53.0 109.9459 18.0 113.022797 83.0 119.049004 105.0 121.027901 37.0 121.559601 22.0 123.0439 28.0 133.028503 31.0 135.043701 180.0 136.015198 38.0 137.023193 999.0 147.043503 26.0 151.002594 62.0 151.038895 36.0 153.018799 25.0 161.023193 66.0 163.038803 129.0 166.014008 18.0 166.026001 942.0 179.033798 78.0 181.033203 33.0 181.049606 968.0 192.043106 20.0 193.049301 21.0 225.053696 26.0 240.009796 49.0 243.065796 37.0 255.031006 66.0 281.067413 232.0 283.024414 104.0 284.032196 143.0 285.0401 74.0 320.845886 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351267 PEPMASS=371.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 162.0697 Da; putative annotation: N/A; putative formula: C9H11N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351267 SCANS=29728 53.584801 36.0 55.490898 30.0 59.014198 397.0 71.014297 114.0 85.029999 52.0 89.024498 213.0 101.0252 139.0 113.0252 79.0 113.652603 31.0 119.034599 70.0 146.904694 32.0 167.043304 20.0 167.072098 999.0 177.041504 78.0 193.051605 110.0 195.052307 94.0 209.070496 114.0 327.042603 60.0 371.132599 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351268 PEPMASS=188.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 27.075 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C3_Hilic_neg:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351268 SCANS=29729 61.9884 999.0 65.014297 198.0 65.999802 100.0 66.010803 62.0 67.030899 90.0 81.043602 36.0 83.026398 36.0 89.018204 38.0 90.008698 104.0 91.027199 89.0 92.014198 48.0 92.024902 93.0 93.011002 51.0 94.030098 32.0 96.0084 46.0 103.023201 54.0 105.033798 55.0 106.0401 134.0 107.032402 45.0 108.038696 35.0 109.044197 49.0 116.024696 57.0 118.042099 58.0 119.023903 127.0 120.0149 33.0 120.033096 51.0 120.051697 44.0 125.090897 41.0 131.037003 88.0 132.019196 38.0 133.046997 146.0 134.034607 470.0 135.031998 39.0 142.042801 32.0 142.126099 52.0 143.039001 100.0 144.047394 124.0 145.014008 32.0 145.051193 32.0 146.055405 72.0 146.071304 44.0 147.034103 36.0 148.025604 41.0 158.041 63.0 160.045395 34.0 161.014404 34.0 161.039398 231.0 161.050507 59.0 173.044998 39.0 188.040695 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351269 PEPMASS=744.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 565.4707 Da; putative annotation: N/A; putative formula: C34H63NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K7_neg2_BR2:scan:4775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351269 SCANS=29730 59.012402 70.0 71.012299 67.0 71.227203 183.0 71.231201 131.0 89.022903 156.0 94.347 43.0 101.023003 94.0 113.022499 47.0 119.033401 100.0 161.044205 62.0 179.055496 123.0 453.370087 47.0 518.460022 199.0 534.995483 44.0 536.469482 76.0 537.350525 47.0 698.52063 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351270 PEPMASS=908.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 727.4301 Da; putative annotation: N/A; putative formula: C42H65NO5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351270 SCANS=29731 68.230904 27.0 71.008698 13.0 71.012604 262.0 72.991699 27.0 73.028198 57.0 81.033203 13.0 83.012398 22.0 85.028297 106.0 87.0075 101.0 89.023201 441.0 95.012604 14.0 97.028 21.0 99.007401 26.0 99.044098 14.0 101.023201 417.0 103.038902 131.0 109.028099 16.0 113.0233 250.0 115.038696 21.0 119.033897 268.0 125.023399 49.0 127.039001 132.0 131.033997 59.0 143.034103 186.0 145.050003 42.0 149.044601 19.0 161.044495 71.0 163.060303 182.0 179.055695 59.0 205.071198 125.0 233.066406 25.0 247.082703 42.0 289.093292 32.0 508.339386 10.0 574.374878 20.0 702.426086 14.0 720.433716 609.0 830.475098 20.0 848.480591 229.0 866.491577 807.0 908.50238 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351271 PEPMASS=931.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 752.438 Da; putative annotation: N/A; putative formula: C58H56) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_28RF20006_NEG:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351271 SCANS=29732 71.012604 157.0 89.023102 156.0 99.6381 32.0 101.023201 167.0 103.038902 39.0 106.005402 38.0 113.023201 79.0 114.248703 33.0 119.033699 94.0 134.006104 33.0 143.033997 95.0 153.514008 33.0 161.045105 54.0 163.061005 52.0 173.307495 34.0 205.071594 98.0 210.646698 33.0 225.801804 32.0 243.863098 34.0 289.094391 42.0 405.984711 33.0 631.117126 38.0 723.430603 41.0 739.426819 162.0 818.518921 36.0 885.493225 999.0 931.475098 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351272 PEPMASS=225.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 72.0589 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351272 SCANS=29733 57.0336 56.0 61.990398 116.0 67.055298 121.0 68.996498 763.0 80.969299 333.0 81.034599 200.0 83.013 270.0 87.044098 104.0 111.020599 78.0 122.040703 82.0 123.009804 82.0 124.014801 165.0 137.028107 173.0 137.060898 173.0 153.016907 92.0 165.067993 285.0 183.027405 601.0 225.073196 222.0 225.138397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351273 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 282.1466 Da; putative annotation: N/A; putative formula: C15H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A9:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351273 SCANS=29734 53.271801 119.0 59.0131 326.0 62.532799 126.0 65.0009 221.0 65.668404 107.0 71.013298 481.0 78.7892 140.0 85.007401 943.0 85.659599 138.0 89.024002 999.0 101.024498 376.0 113.024803 142.0 119.034897 185.0 128.557602 144.0 149.046402 196.0 153.621994 134.0 158.271805 157.0 191.055206 146.0 431.156403 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351274 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 224.0688 Da; putative annotation: N/A; putative formula: C11H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E40_NEG:scan:3132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351274 SCANS=29735 51.237701 14.0 53.7439 11.0 59.012501 342.0 59.015598 12.0 67.017502 56.0 68.996902 141.0 69.033203 85.0 70.548599 15.0 70.551697 18.0 71.012497 196.0 72.991699 32.0 73.028 11.0 75.007401 999.0 85.028198 33.0 89.023003 101.0 93.033096 13.0 95.012703 23.0 95.048897 137.0 101.023102 176.0 106.344498 10.0 111.007301 59.0 113.022697 47.0 119.033798 54.0 119.0485 22.0 121.028198 122.0 123.043602 38.0 127.038696 73.0 137.059601 13.0 139.002304 98.0 139.038895 19.0 149.022995 33.0 165.054199 33.0 179.055099 31.0 179.069794 16.0 181.049393 10.0 184.427399 12.0 223.060898 76.0 241.072098 53.0 281.067291 28.0 371.09729 46.0 403.124207 800.0 461.1297 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351275 PEPMASS=225.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 82.1146 Da; putative annotation: N/A; putative formula: C7H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G1:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351275 SCANS=29736 59.013199 22.0 61.452099 18.0 68.600403 17.0 69.033798 41.0 71.013298 24.0 71.0494 100.0 71.0681 18.0 79.525299 19.0 83.049797 51.0 86.185799 19.0 89.023804 29.0 92.796204 18.0 97.028801 24.0 99.0812 22.0 100.457497 18.0 125.024399 67.0 179.144104 29.0 181.1241 64.0 181.159698 999.0 183.116196 27.0 192.215698 22.0 197.975693 22.0 207.102203 25.0 211.388306 24.0 225.1138 52.0 225.149902 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351276 PEPMASS=337.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 188.0545 Da; putative annotation: N/A; putative formula: C5H8N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:4376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351276 SCANS=29737 71.012398 218.0 71.013 403.0 71.013496 550.0 71.014099 453.0 71.014702 267.0 75.007004 116.0 75.007698 214.0 75.008301 281.0 75.008904 270.0 75.009499 188.0 79.957298 119.0 79.958 122.0 85.008499 135.0 85.009201 330.0 85.010002 538.0 85.010696 530.0 85.011398 333.0 85.012199 151.0 85.028503 150.0 85.029297 187.0 85.029999 157.0 90.749397 123.0 90.750198 127.0 105.538696 125.0 115.017197 132.0 115.018402 387.0 115.0196 709.0 115.020798 999.0 115.021896 863.0 115.023102 515.0 115.0243 185.0 149.042694 116.0 149.044403 183.0 149.046204 194.0 149.047897 145.0 157.030899 144.0 157.032806 118.0 247.058502 126.0 247.062195 189.0 247.065903 192.0 247.069595 133.0 277.06781 165.0 277.072205 221.0 277.076599 208.0 277.080994 135.0 337.084686 255.0 337.090607 436.0 337.096497 534.0 337.102386 391.0 337.108185 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351277 PEPMASS=197.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 44.9488 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080933:global_negative_AR02412_1:scan:3888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351277 SCANS=29738 129.166595 29.0 137.049103 449.0 138.121002 23.0 150.120895 13.0 151.145996 26.0 152.0793 69.0 153.0784 90.0 154.1474 13.0 166.990707 764.0 167.884903 11.0 179.196198 30.0 180.118698 197.0 197.021103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351278 PEPMASS=601.554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 228.3886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray058_MX746019_negLIPIDS_59-059:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351278 SCANS=29739 59.014 316.0 59.020599 74.0 60.016899 110.0 61.985401 73.0 78.9179 84.0 97.065804 76.0 244.265594 189.0 252.067703 73.0 270.289093 79.0 278.249298 87.0 279.250305 94.0 279.256287 134.0 312.253204 71.0 342.304596 81.0 343.302185 129.0 343.308899 83.0 344.307709 105.0 346.651703 90.0 355.146606 112.0 419.355011 77.0 509.520508 74.0 511.510986 115.0 512.526611 84.0 529.172119 77.0 541.453613 144.0 541.498779 144.0 541.505371 135.0 541.527222 999.0 541.536011 798.0 541.546082 336.0 541.56012 125.0 541.576294 93.0 542.451477 76.0 542.48822 129.0 542.531677 224.0 542.540222 300.0 543.530823 228.0 543.537781 171.0 543.549683 312.0 543.558716 164.0 544.554626 100.0 544.566223 108.0 555.447021 73.0 555.462524 75.0 567.44519 93.0 585.055115 84.0 585.071289 113.0 601.418213 84.0 601.430786 140.0 601.528381 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351279 PEPMASS=735.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 586.1758 Da; putative annotation: N/A; putative formula: C33H31O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351279 SCANS=29740 57.819801 116.0 59.009399 93.0 59.012501 333.0 63.7812 108.0 70.489899 248.0 71.012497 735.0 85.028 163.0 86.792999 106.0 87.1353 105.0 90.954002 99.0 96.778099 136.0 111.384102 133.0 113.023102 196.0 115.336304 102.0 119.466599 103.0 131.033798 148.0 168.2117 120.0 207.550201 117.0 269.874786 128.0 295.165192 123.0 436.970215 131.0 517.650024 113.0 657.194885 131.0 675.200378 354.0 735.21637 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351280 PEPMASS=478.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 96.0213 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351280 SCANS=29741 59.013199 664.0 69.034103 287.0 71.013298 486.0 72.9925 50.0 73.028999 96.0 80.050499 43.0 81.034203 67.0 83.013496 133.0 85.029099 119.0 88.040001 95.0 89.024101 369.0 92.042099 38.0 94.029602 238.0 94.066101 39.0 95.013603 70.0 96.045502 45.0 97.029297 366.0 101.0215 209.0 107.044701 87.0 108.040001 144.0 109.020798 36.0 110.016296 51.0 113.0159 111.0 114.044502 130.0 115.028603 45.0 116.059799 98.0 119.019699 118.0 122.009102 264.0 122.045799 76.0 124.025703 182.0 125.008797 61.0 127.024696 43.0 134.046494 44.0 134.082397 207.0 141.052002 78.0 145.039795 121.0 148.062805 200.0 150.079895 57.0 154.037796 66.0 160.064301 286.0 178.076599 999.0 178.092194 53.0 179.079605 68.0 192.093903 46.0 204.058899 40.0 222.071503 82.0 224.0867 53.0 266.1315 38.0 294.119812 57.0 348.350891 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351281 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 110.073 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351281 SCANS=29742 54.599499 41.0 57.033199 115.0 59.012501 711.0 69.033096 109.0 71.012398 90.0 71.048897 90.0 71.365997 41.0 72.991997 54.0 73.028198 144.0 75.007202 59.0 79.9562 118.0 80.963898 210.0 83.049004 154.0 85.028198 61.0 85.064499 73.0 85.181396 38.0 93.079399 38.0 95.048698 81.0 96.958603 55.0 97.028397 126.0 97.064499 94.0 99.0438 92.0 101.022903 82.0 103.531601 45.0 109.064598 71.0 113.059303 80.0 123.043404 216.0 123.080002 107.0 125.023201 44.0 125.095497 40.0 137.059402 82.0 139.038406 51.0 141.053802 40.0 145.085602 90.0 164.404602 39.0 179.069504 43.0 181.049606 62.0 181.121994 48.0 185.080307 43.0 187.095505 43.0 216.080505 40.0 217.108002 57.0 229.070908 54.0 231.086807 45.0 243.048996 49.0 243.0867 48.0 243.123993 46.0 261.043488 151.0 261.097809 460.0 261.134003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351282 PEPMASS=268.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 86.9959 Da; putative annotation: N/A; putative formula: C2HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351282 SCANS=29743 51.866199 70.0 55.3932 74.0 56.352798 78.0 59.012798 999.0 60.016201 226.0 61.987202 580.0 71.012802 239.0 72.016098 92.0 72.578201 78.0 73.028603 383.0 74.032097 172.0 89.023499 398.0 90.026604 160.0 101.023399 308.0 102.026802 316.0 113.023697 117.0 114.026604 231.0 130.638107 82.0 131.033401 76.0 132.037704 109.0 163.060898 68.0 171.117004 84.0 178.043198 126.0 189.308701 65.0 206.080994 93.0 222.901596 79.0 268.076691 138.0 268.148499 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351283 PEPMASS=583.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 434.1206 Da; putative annotation: N/A; putative formula: C34H14N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:9488 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351283 SCANS=29744 50.617901 80.0 57.448299 83.0 59.013199 617.0 59.6395 89.0 68.068398 93.0 71.013397 360.0 73.028999 134.0 78.567299 80.0 89.024101 999.0 101.024101 198.0 125.024498 562.0 131.035004 102.0 135.008896 598.0 137.0242 120.0 152.0112 582.0 153.019394 765.0 156.896606 101.0 165.055603 296.0 166.731995 114.0 169.013702 130.0 175.870697 93.0 177.150696 103.0 192.295303 107.0 195.066299 345.0 209.667496 109.0 233.066605 102.0 236.922394 108.0 243.066406 326.0 429.104004 370.0 430.746094 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351284 PEPMASS=296.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 117.9161 Da; putative annotation: N/A; putative formula: C2H-2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351284 SCANS=29745 50.5037 13.0 57.1408 12.0 59.012798 71.0 61.987202 19.0 71.012901 60.0 72.991898 11.0 75.007797 68.0 85.028503 18.0 89.023399 999.0 89.028702 14.0 89.0299 21.0 91.930199 17.0 100.099899 10.0 101.023102 42.0 111.020203 11.0 113.023399 102.0 117.017899 17.0 118.965302 17.0 119.0336 42.0 131.033997 98.0 143.033707 46.0 154.061401 13.0 157.134796 11.0 161.044495 92.0 206.976303 74.0 222.864105 12.0 249.0186 16.0 250.966797 22.0 253.092697 14.0 287.128906 12.0 297.079712 15.0 297.115112 18.0 297.244812 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351285 PEPMASS=296.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 103.0072 Da; putative annotation: N/A; putative formula: C6HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351285 SCANS=29746 59.012299 299.0 71.012398 126.0 72.991501 390.0 73.027901 26.0 75.007103 64.0 78.957397 87.0 79.955902 22.0 84.043701 38.0 85.027901 21.0 89.022697 83.0 92.049103 14.0 94.028 12.0 96.043701 25.0 96.967796 19.0 99.007004 18.0 101.022598 29.0 103.0019 173.0 110.059303 45.0 112.038399 15.0 113.022598 108.0 120.010696 65.0 120.043198 13.0 121.989601 14.0 124.0056 999.0 126.0541 16.0 128.0336 19.0 133.012207 37.0 136.005402 18.0 138.054199 106.0 145.012299 23.0 149.984802 135.0 152.981201 12.0 156.064697 88.0 170.991104 34.0 171.005005 220.0 175.023499 11.0 176.934402 18.0 182.044098 17.0 200.054703 20.0 207.990707 47.0 218.065201 641.0 219.067902 19.0 234.041702 14.0 235.985794 24.0 247.986099 24.0 252.052994 224.0 296.0065 96.0 296.043304 114.0 296.083313 13.0 296.120911 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351286 PEPMASS=553.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 360.1584 Da; putative annotation: N/A; putative formula: C21H20N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351286 SCANS=29747 55.0173 108.0 57.0331 132.0 59.012299 279.0 70.057701 174.0 70.061699 127.0 71.012299 161.0 72.9916 255.0 73.028099 696.0 78.957397 116.0 79.955803 102.0 80.963699 286.0 85.027901 127.0 87.007301 335.0 95.048897 171.0 96.958603 138.0 97.028 186.0 97.296097 193.0 99.007301 247.0 99.043602 172.0 101.023003 240.0 109.064796 101.0 111.007599 174.0 111.044098 158.0 113.023102 183.0 113.059196 106.0 121.064796 123.0 123.0439 157.0 123.080399 115.0 125.0233 130.0 126.903801 152.0 127.038902 184.0 129.018097 109.0 139.038803 129.0 139.075104 111.0 149.059204 99.0 151.075607 113.0 153.054993 114.0 165.054596 145.0 167.070206 112.0 195.065002 115.0 205.088104 108.0 257.085602 100.0 275.091797 97.0 285.152588 97.0 329.141205 97.0 359.149994 131.0 389.196991 142.0 433.19101 157.0 509.197113 219.0 553.188293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351287 PEPMASS=320.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 127.0273 Da; putative annotation: N/A; putative formula: C5H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351287 SCANS=29748 57.033199 66.0 59.012501 502.0 60.0158 79.0 71.012497 345.0 72.015701 117.0 72.9916 117.0 73.028198 162.0 73.995201 40.0 74.031502 51.0 75.007401 143.0 83.012703 38.0 85.028099 533.0 86.023399 103.0 86.031303 235.0 87.007401 212.0 87.0438 73.0 88.010696 70.0 88.047302 47.0 89.022903 126.0 90.026604 49.0 95.012604 59.0 96.015701 37.0 97.028 38.0 99.0075 147.0 100.010696 66.0 101.023102 120.0 102.026604 59.0 103.0028 30.0 110.0159 42.0 110.023499 999.0 111.0075 117.0 113.023102 259.0 114.026398 153.0 115.001999 48.0 115.038597 74.0 116.005997 34.0 116.042099 57.0 117.018097 30.0 118.021797 35.0 125.022797 39.0 126.027 40.0 128.034195 135.0 129.018494 32.0 142.078201 32.0 143.033905 102.0 144.037506 110.0 172.0616 53.0 196.060593 33.0 240.051697 92.0 320.07019 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351288 PEPMASS=903.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 562.2904 Da; putative annotation: N/A; putative formula: C30H38N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351288 SCANS=29749 89.023598 161.0 101.025597 227.0 113.023102 44.0 115.0513 48.0 119.033798 371.0 124.254997 79.0 125.024696 44.0 131.034805 100.0 143.039001 126.0 146.955704 46.0 161.045197 392.0 161.416794 52.0 173.044495 55.0 179.057098 424.0 188.304306 63.0 221.066299 469.0 222.068604 65.0 245.062302 118.0 263.076996 365.0 323.100494 137.0 341.111694 34.0 353.424713 77.0 383.115997 287.0 384.121887 44.0 399.944794 34.0 659.63739 25.0 677.309326 36.0 695.325073 292.0 696.348328 48.0 836.27771 35.0 857.388428 999.0 858.388611 58.0 858.447021 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351289 PEPMASS=182.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 19.013 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_2_C:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351289 SCANS=29750 55.017399 18.0 57.0331 16.0 59.012402 345.0 60.015701 19.0 71.012398 493.0 72.015701 41.0 73.028 111.0 74.031403 11.0 83.012398 59.0 85.028 108.0 86.031403 11.0 89.023003 382.0 90.026299 35.0 91.038597 12.0 97.028099 30.0 101.023003 999.0 102.026398 125.0 113.023102 72.0 114.026398 12.0 115.038803 24.0 119.033699 104.0 120.037102 13.0 121.0494 10.0 131.033798 36.0 138.0186 14.0 149.044601 18.0 161.044601 17.0 163.060303 151.0 164.063599 32.0 181.071106 697.0 182.074402 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351290 PEPMASS=817.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 432.1281 Da; putative annotation: N/A; putative formula: C19H20N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351290 SCANS=29751 66.201698 33.0 66.202202 65.0 66.202698 96.0 66.203201 88.0 66.203697 55.0 66.204201 24.0 190.026794 19.0 205.036804 19.0 205.039597 53.0 205.042404 192.0 205.045197 501.0 205.048004 834.0 205.050797 999.0 205.053604 727.0 205.056305 405.0 205.059097 127.0 205.061905 36.0 206.048096 26.0 206.050903 46.0 206.053696 59.0 206.056503 46.0 206.059296 27.0 223.050201 25.0 223.053406 90.0 223.056503 183.0 223.059692 280.0 223.062805 273.0 223.065994 174.0 223.069199 82.0 223.072296 23.0 247.054199 43.0 247.057907 72.0 247.0616 86.0 247.065308 62.0 247.069 34.0 265.063507 20.0 265.067596 35.0 265.071686 43.0 265.075806 32.0 325.083099 21.0 325.088715 34.0 325.094208 37.0 325.099792 24.0 385.094299 37.0 385.101501 92.0 385.108612 151.0 385.115814 170.0 385.122986 118.0 385.130096 63.0 385.137299 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351291 PEPMASS=769.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 576.5123 Da; putative annotation: N/A; putative formula: C38H72O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351291 SCANS=29752 57.0336 26.0 59.012798 250.0 63.928299 19.0 65.064499 18.0 68.994598 25.0 71.012802 176.0 72.991898 57.0 73.028099 25.0 75.007797 281.0 84.211403 20.0 85.028503 252.0 87.007401 83.0 89.023399 86.0 95.012703 88.0 99.007797 132.0 101.023399 32.0 103.002602 52.0 105.597702 17.0 107.854103 24.0 112.9842 100.0 113.023399 432.0 115.002296 47.0 115.920403 21.0 117.017998 60.0 129.018402 28.0 175.024399 62.0 205.071396 26.0 224.383408 27.0 225.970306 18.0 249.061096 66.0 251.469894 18.0 255.233002 677.0 256.236298 131.0 281.248688 999.0 281.278015 15.0 282.252808 204.0 531.31842 38.0 749.141418 20.0 769.547974 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351292 PEPMASS=421.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 78.0399 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240404_LFX_Dysidea_avara_DCM_MeOH_extract_neg_2uL:scan:8365 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351292 SCANS=29753 52.926701 10.0 62.1404 11.0 88.880402 12.0 94.282501 13.0 103.999298 12.0 133.028503 13.0 137.023193 28.0 138.013 14.0 150.8423 13.0 166.008698 755.0 167.016403 35.0 168.995697 155.0 178.841095 13.0 224.954498 15.0 233.145401 13.0 296.668213 13.0 327.196503 50.0 343.172485 74.0 357.189911 519.0 358.276886 14.0 360.177002 227.0 375.200592 999.0 382.69519 14.0 421.201904 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351293 PEPMASS=627.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Glu (delta mass: 353.1589 Da; putative annotation: N/A; putative formula: C16H23N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351293 SCANS=29754 74.023201 11.0 82.028503 38.0 84.044098 15.0 88.039101 16.0 96.008003 12.0 96.9589 19.0 98.023499 18.0 109.039597 14.0 110.023399 23.0 112.039299 12.0 116.070099 11.0 127.050201 137.0 128.034195 999.0 141.066193 10.0 145.060898 63.0 151.086807 13.0 167.082199 11.0 180.101501 17.0 194.092896 68.0 195.077103 23.0 197.129395 12.0 212.103607 54.0 213.123703 20.0 222.123901 23.0 223.107895 40.0 238.083298 116.0 239.067307 40.0 240.1362 12.0 241.118301 24.0 256.093994 151.0 367.126587 22.0 627.265198 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351294 PEPMASS=472.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 311.0783 Da; putative annotation: N/A; putative formula: C11H14N5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351294 SCANS=29755 55.017502 23.0 57.0331 20.0 59.012402 95.0 68.996696 20.0 71.008598 19.0 71.012398 361.0 72.9916 53.0 73.028099 118.0 83.012604 68.0 85.028099 170.0 87.007401 26.0 89.023102 51.0 95.012299 27.0 97.028198 17.0 99.007301 61.0 99.0438 50.0 101.016197 17.0 101.022903 378.0 108.020302 32.0 109.028198 120.0 113.023003 248.0 116.049202 496.0 116.057503 20.0 122.035896 242.0 123.0438 430.0 123.052696 23.0 125.023201 20.0 134.035706 36.0 135.0439 188.0 135.080597 19.0 137.023193 92.0 143.034103 23.0 144.044296 30.0 147.044296 33.0 149.023102 36.0 149.059799 18.0 159.029495 32.0 160.0392 999.0 161.023499 69.0 161.044205 100.0 175.039001 30.0 179.034195 41.0 193.050095 41.0 194.053802 23.0 202.050797 21.0 214.049606 17.0 235.061096 37.0 236.063904 24.0 304.082214 519.0 428.134613 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351295 PEPMASS=192.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 1.894 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351295 SCANS=29756 79.956299 27.0 90.932503 102.0 92.928001 12.0 102.932503 20.0 102.947701 35.0 103.054398 18.0 119.0494 11.0 146.922699 23.0 147.044403 999.0 148.047806 219.0 149.049301 11.0 149.059998 50.0 150.055298 13.0 191.034607 100.0 192.037994 31.0 193.053802 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351296 PEPMASS=293.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 116.0566 Da; putative annotation: N/A; putative formula: C4H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351296 SCANS=29757 59.014301 294.0 68.9963 85.0 80.966301 46.0 83.027702 70.0 85.027702 24.0 89.007896 144.0 96.9608 50.0 111.027199 54.0 112.028198 148.0 113.025902 312.0 115.041702 123.0 127.053703 230.0 139.050598 150.0 142.068405 61.0 158.058304 64.0 160.074799 32.0 187.051895 35.0 187.059998 105.0 203.083298 999.0 221.153 152.0 236.105804 39.0 293.17749 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351297 PEPMASS=1331.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 990.3242 Da; putative annotation: N/A; putative formula: C53H54N2O15S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351297 SCANS=29758 91.8022 142.0 95.012703 108.0 96.967796 55.0 97.028099 99.0 99.006897 44.0 101.023003 983.0 113.023003 914.0 119.0336 529.0 121.5457 40.0 125.023102 557.0 131.033493 162.0 135.359207 46.0 141.0177 55.0 143.033707 339.0 149.044296 86.0 161.044403 522.0 179.055099 999.0 181.7509 47.0 192.496307 51.0 203.055298 113.0 221.065903 880.0 229.862503 52.0 230.040298 45.0 230.659195 57.0 249.060303 64.0 263.076904 89.0 323.098999 64.0 362.761108 61.0 362.804901 48.0 365.107697 103.0 383.11911 888.0 409.073792 51.0 418.050201 51.0 485.147491 52.0 527.166687 45.0 545.173523 385.0 549.335876 84.0 588.3302 48.0 647.201172 92.0 670.109192 88.0 689.208618 52.0 707.221619 156.0 737.101013 122.0 809.257202 76.0 1133.352295 55.0 1295.400513 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351298 PEPMASS=287.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 31.0832 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351298 SCANS=29759 50.5326 79.0 55.748299 94.0 62.123199 78.0 63.2766 80.0 64.606697 81.0 65.478699 79.0 66.926804 76.0 86.680298 80.0 102.458 86.0 104.593597 85.0 114.914398 83.0 128.008698 329.0 153.003693 381.0 153.987701 188.0 156.003601 384.0 180.998901 966.0 206.061707 79.0 208.295303 327.0 221.072098 195.0 222.056 98.0 232.034607 214.0 243.026794 999.0 243.059296 90.0 244.034393 722.0 248.350006 100.0 255.958893 107.0 259.045502 247.0 287.044891 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351299 PEPMASS=427.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 276.1364 Da; putative annotation: N/A; putative formula: C16H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_29_st2a_FR_1h_5ul_ddms2:scan:4186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351299 SCANS=29760 52.062901 72.0 53.020302 85.0 55.804401 71.0 59.012699 999.0 63.845501 79.0 67.628197 70.0 71.012703 289.0 73.028397 598.0 83.012703 107.0 85.019402 66.0 85.028397 91.0 101.0233 147.0 113.0233 132.0 114.020699 74.0 150.183899 64.0 151.068604 71.0 152.907394 75.0 161.614395 72.0 163.402206 67.0 165.009903 69.0 168.480194 92.0 175.075607 95.0 177.127594 113.0 179.106995 101.0 181.703705 85.0 205.122604 935.0 221.118195 97.0 350.835602 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351300 PEPMASS=237.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 26.9999 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_13-01:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351300 SCANS=29761 59.013 45.0 66.034203 82.0 71.013298 29.0 78.958603 37.0 87.008499 30.0 91.442596 25.0 107.050301 30.0 108.045403 77.0 109.029503 28.0 109.040802 103.0 110.024597 24.0 113.024399 54.0 116.017601 43.0 121.0298 24.0 123.045303 40.0 125.025101 25.0 128.022598 25.0 135.045197 41.0 146.061295 52.0 148.040604 40.0 149.060806 999.0 149.917999 65.0 150.056 45.0 150.064301 81.0 150.141296 24.0 151.040497 27.0 151.076401 76.0 160.041 26.0 162.019806 50.0 162.306107 27.0 174.056198 65.0 175.040207 27.0 175.076004 35.0 177.055496 39.0 178.884506 25.0 192.066895 84.0 193.0504 34.0 193.087204 322.0 193.098099 69.0 193.908203 55.0 194.082108 51.0 194.0905 41.0 195.066406 35.0 195.1138 226.0 196.894699 37.0 221.045593 35.0 236.056305 108.0 237.004395 31.0 237.040604 33.0 237.076996 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351301 PEPMASS=381.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060"" (delta mass: 70.9547 Da; putative annotation: N/A; putative formula: CH-2NOP)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351301 SCANS=29762 57.0336 112.0 58.0289 98.0 59.012699 451.0 71.012802 164.0 72.992104 349.0 73.028397 121.0 85.028503 254.0 86.023903 117.0 87.007599 230.0 89.023399 121.0 97.028397 142.0 99.007698 181.0 100.039398 999.0 101.023499 165.0 109.028198 106.0 110.023804 109.0 112.039398 652.0 113.023499 230.0 117.0186 115.0 121.064796 102.0 124.039497 211.0 125.023499 146.0 125.0597 115.0 128.034607 231.0 137.059906 126.0 138.055206 129.0 147.0811 126.0 161.059906 110.0 162.091599 111.0 187.112305 212.0 188.070297 108.0 189.091995 200.0 202.072098 388.0 205.122696 142.0 206.082504 105.0 210.434402 245.0 219.103607 104.0 231.102402 199.0 232.097305 136.0 249.112595 132.0 292.119812 125.0 293.102386 124.0 293.139404 115.0 336.108612 177.0 337.093811 252.0 379.115112 130.0 380.101898 453.0 380.155212 264.0 381.083801 943.0 381.120209 819.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351302 PEPMASS=344.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 159.9898 Da; putative annotation: N/A; putative formula: CHN6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E3_Bell_pepper:scan:2530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351302 SCANS=29763 79.956902 11.0 83.0495 32.0 96.959702 11.0 111.995903 685.0 112.999802 259.0 113.992897 694.0 114.9897 16.0 114.996902 245.0 125.097801 52.0 127.113403 12.0 155.985504 166.0 156.990601 61.0 157.983307 189.0 158.986694 55.0 171.103394 61.0 187.098206 75.0 219.177505 62.0 220.178101 28.0 228.023697 12.0 229.026306 47.0 231.021698 45.0 307.161285 24.0 308.159485 11.0 343.026001 31.0 343.212891 27.0 343.285309 16.0 344.028503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351303 PEPMASS=351.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 174.0418 Da; putative annotation: N/A; putative formula: C3H7N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351303 SCANS=29764 59.012901 16.0 71.012802 43.0 72.992302 14.0 75.007797 95.0 76.699203 11.0 77.031998 13.0 87.007698 29.0 92.949402 11.0 97.028397 13.0 98.821602 14.0 99.007599 111.0 101.060097 12.0 107.191597 10.0 108.916702 12.0 115.075401 209.0 121.525299 10.0 122.828102 12.0 129.018204 149.0 130.974594 22.0 131.033997 19.0 133.742798 13.0 141.018005 26.0 158.359802 14.0 159.029099 40.0 174.877899 15.0 177.039597 148.0 193.612 11.0 204.167694 12.0 217.4823 24.0 257.102386 25.0 284.491394 12.0 293.123993 999.0 303.504791 19.0 351.082886 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351304 PEPMASS=1041.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 880.5396 Da; putative annotation: N/A; putative formula: C44H80O17)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351304 SCANS=29765 71.012299 212.0 73.028 102.0 83.012398 342.0 85.027702 73.0 85.999496 403.0 89.023102 64.0 91.945702 46.0 95.012001 70.0 99.007301 999.0 101.023003 355.0 113.023003 214.0 113.994598 110.0 114.0308 71.0 115.038696 390.0 119.033401 175.0 125.023102 110.0 143.033798 161.0 162.479004 48.0 193.070206 62.0 203.938705 47.0 250.692703 50.0 315.665192 55.0 330.467499 51.0 357.775909 48.0 426.877106 52.0 461.596588 53.0 514.080872 54.0 539.044006 54.0 635.62262 60.0 666.982117 53.0 801.505127 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351305 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (.+/-.)-Laurotetanine (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351305 SCANS=29766 173.545303 83.0 179.070404 55.0 281.102509 38.0 299.112915 13.0 325.131409 999.0 326.134796 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351306 PEPMASS=575.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside B (delta mass: 108.1364 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098486_n:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351306 SCANS=29767 54.805 76.0 56.538601 66.0 59.012299 287.0 71.012299 75.0 71.048599 67.0 71.764099 62.0 77.572701 68.0 85.028 159.0 87.0439 98.0 89.022903 90.0 89.3899 74.0 99.043701 100.0 100.415001 70.0 101.023102 155.0 111.079803 146.0 117.054497 999.0 119.033997 73.0 123.080902 70.0 125.058899 85.0 125.140503 82.0 153.091293 290.0 155.070694 357.0 205.123001 85.0 311.532013 81.0 315.038788 72.0 385.190094 241.0 414.4086 80.0 426.400208 88.0 451.935608 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351307 PEPMASS=626.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 433.3301 Da; putative annotation: N/A; putative formula: C25H43N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351307 SCANS=29768 52.739101 36.0 55.249802 37.0 56.155899 37.0 59.012402 179.0 63.669899 49.0 71.012299 223.0 72.9916 127.0 75.007103 228.0 80.0047 42.0 82.526299 48.0 85.028 226.0 87.007202 80.0 89.022797 120.0 91.792297 113.0 94.028702 46.0 94.482903 52.0 99.007103 57.0 113.0233 258.0 116.301003 48.0 117.0177 54.0 127.169998 54.0 171.850693 51.0 189.642502 45.0 193.034698 63.0 259.68689 55.0 467.508301 48.0 483.576813 53.0 626.361572 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351308 PEPMASS=239.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_A7_136:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351308 SCANS=29769 55.018002 25.0 58.0051 16.0 59.0131 501.0 71.013199 228.0 72.992401 22.0 73.028801 176.0 75.044502 16.0 87.044701 57.0 89.023903 250.0 91.039597 999.0 147.066605 47.0 165.076599 204.0 239.113602 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351309 PEPMASS=385.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.beta.-Naltrexol (delta mass: 43.0271 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_25_2-neg:scan:6936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351309 SCANS=29770 116.903503 94.0 117.873802 14.0 286.306488 18.0 287.218506 36.0 288.258789 135.0 300.31311 11.0 313.232697 17.0 314.258392 21.0 322.227692 21.0 323.1922 108.0 324.168304 161.0 328.112091 10.0 340.190399 22.0 341.205414 638.0 342.188904 999.0 343.144104 84.0 348.153992 60.0 349.180206 136.0 350.161011 124.0 351.131897 11.0 366.169495 68.0 367.161713 457.0 368.171387 435.0 369.141815 19.0 385.207886 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351310 PEPMASS=431.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 90.0834 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351310 SCANS=29771 70.493896 107.0 71.014 602.0 84.652397 149.0 85.0299 250.0 89.025002 999.0 89.078003 133.0 92.753502 139.0 101.025398 597.0 113.026001 206.0 114.057297 173.0 119.036102 243.0 126.9058 154.0 130.087402 141.0 132.357193 126.0 144.096802 145.0 176.769806 130.0 179.054398 725.0 202.328598 161.0 240.447098 154.0 340.108704 140.0 411.825897 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351311 PEPMASS=670.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 327.1779 Da; putative annotation: N/A; putative formula: C17H30NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A10_RA10_01_8359:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351311 SCANS=29772 71.0158 12.0 89.025101 55.0 97.031898 11.0 101.026199 137.0 113.024902 94.0 119.035103 106.0 125.025703 10.0 131.035004 31.0 143.035995 77.0 149.045898 29.0 161.0457 274.0 163.062195 93.0 179.055206 94.0 203.056305 14.0 205.071198 79.0 221.067001 159.0 247.084198 191.0 265.093811 75.0 325.11261 91.0 367.124908 999.0 368.128693 63.0 427.145294 15.0 439.323212 251.0 440.337891 19.0 469.151215 11.0 631.203125 28.0 647.292786 39.0 663.377502 51.0 664.371887 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351312 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,1'-Binaphthyl-8,8'-dicarboxylic acid (delta mass: 88.0804 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg25:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351312 SCANS=29773 203.023697 98.0 207.907593 44.0 228.863907 93.0 245.883896 106.0 265.986206 66.0 270.843811 57.0 281.231812 63.0 283.203003 49.0 283.241302 999.0 283.4935 57.0 284.243896 199.0 285.240814 109.0 290.130707 109.0 293.22229 52.0 297.264404 57.0 301.132385 55.0 310.159607 117.0 322.077393 74.0 328.802002 71.0 335.147308 66.0 337.122192 112.0 337.151611 93.0 339.172302 232.0 339.193787 85.0 340.171387 224.0 340.199493 79.0 341.075806 101.0 341.149292 85.0 341.189209 606.0 342.190704 180.0 343.193695 175.0 356.219391 106.0 365.112793 104.0 371.163513 150.0 372.158386 52.0 374.032501 52.0 384.302399 71.0 385.178711 96.0 387.183014 139.0 398.247803 63.0 415.221313 68.0 425.2164 57.0 425.640686 57.0 426.229187 76.0 427.184509 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351313 PEPMASS=356.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 163.0629 Da; putative annotation: N/A; putative formula: C9H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_DEP:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351313 SCANS=29774 53.0518 13.0 57.034 22.0 59.0135 111.0 71.013702 190.0 72.9925 68.0 74.072403 15.0 75.008202 65.0 77.4048 15.0 85.029297 264.0 86.554604 15.0 87.008499 105.0 89.023903 32.0 95.013298 62.0 99.008499 121.0 105.860397 14.0 106.540398 15.0 111.388702 15.0 113.024101 143.0 114.1008 16.0 114.463203 15.0 115.003098 17.0 117.018799 25.0 120.916496 16.0 122.024399 213.0 123.032097 20.0 150.055603 21.0 165.042694 999.0 180.065903 145.0 239.724106 16.0 251.274597 16.0 305.911896 19.0 310.006287 53.0 352.837006 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351314 PEPMASS=397.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 204.1515 Da; putative annotation: N/A; putative formula: C14H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ128_neg_1:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351314 SCANS=29775 57.033699 199.0 59.012798 378.0 71.013 103.0 71.0494 88.0 72.992104 269.0 73.028503 173.0 78.917702 92.0 79.956497 144.0 80.915703 125.0 80.964302 202.0 83.049202 109.0 85.028503 165.0 87.007896 243.0 96.959198 349.0 99.008003 85.0 99.044197 122.0 101.022903 101.0 111.044502 94.0 111.080498 94.0 113.0233 103.0 113.059898 116.0 126.904602 145.0 137.060699 84.0 149.095993 98.0 165.129196 92.0 167.106705 86.0 179.107605 84.0 203.144196 102.0 218.242706 248.0 218.269897 278.0 247.170502 161.0 247.206696 132.0 273.184509 106.0 291.164886 84.0 291.198395 310.0 303.151611 95.0 309.172699 165.0 309.207397 164.0 317.138489 97.0 317.1763 181.0 335.149689 93.0 335.187103 383.0 335.222687 127.0 353.158112 177.0 353.200714 305.0 361.125397 95.0 361.167389 344.0 379.178314 285.0 397.132599 410.0 397.191498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351315 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 326.1515 Da; putative annotation: N/A; putative formula: C12H26N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B5:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351315 SCANS=29776 53.6017 28.0 54.252499 33.0 59.013199 230.0 61.196201 35.0 71.013199 107.0 85.0075 92.0 85.029198 41.0 89.024101 157.0 98.240799 37.0 101.024002 85.0 103.039703 45.0 131.034607 55.0 152.726807 36.0 159.102493 94.0 159.471802 34.0 291.999908 44.0 295.133209 265.0 313.145111 187.0 475.196991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351316 PEPMASS=952.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 771.4211 Da; putative annotation: N/A; putative formula: C36H57N11O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351316 SCANS=29777 71.012604 130.0 73.028099 37.0 75.7715 15.0 81.275398 15.0 84.007797 31.0 85.028099 67.0 87.0075 61.0 89.0233 223.0 96.998901 33.0 101.0233 197.0 103.038696 72.0 109.028 19.0 113.0233 129.0 114.069603 13.0 119.033897 131.0 125.0233 19.0 127.038902 93.0 131.034195 31.0 143.033997 96.0 145.050003 17.0 161.044601 40.0 163.060501 117.0 179.055206 57.0 179.772095 17.0 186.308701 16.0 205.071594 75.0 218.535599 17.0 289.093811 25.0 419.574585 15.0 473.834808 16.0 476.941315 16.0 508.339111 15.0 574.373413 20.0 600.847229 14.0 699.085815 17.0 720.433594 476.0 828.831482 18.0 848.482422 93.0 859.915283 22.0 866.492615 436.0 867.48999 19.0 908.502686 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351317 PEPMASS=551.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 322.2343 Da; putative annotation: N/A; putative formula: C20H36O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:5002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351317 SCANS=29778 99.045403 147.0 101.023003 344.0 101.142097 81.0 103.038101 139.0 112.984802 410.0 113.026604 139.0 113.266197 53.0 125.0233 164.0 145.052704 126.0 154.973999 143.0 156.997696 493.0 157.123306 120.0 157.304199 53.0 157.765503 51.0 158.995407 132.0 163.062393 124.0 163.162796 68.0 179.054596 160.0 298.146393 56.0 319.214691 378.0 319.846985 73.0 321.217804 70.0 343.921295 107.0 361.069397 60.0 361.228394 73.0 361.289001 62.0 379.160706 162.0 381.1745 75.0 389.199402 107.0 406.283813 70.0 447.264496 70.0 451.255096 96.0 465.272797 999.0 466.12851 68.0 466.27121 111.0 466.458008 60.0 467.275696 90.0 470.412811 75.0 505.267487 105.0 506.3237 64.0 507.132904 62.0 507.284698 666.0 507.643097 73.0 508.025787 77.0 508.192108 73.0 508.283905 623.0 509.045685 107.0 509.294891 98.0 510.546112 73.0 551.28418 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351318 PEPMASS=537.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 356.2926 Da; putative annotation: N/A; putative formula: C21H40O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Final:scan:12416 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351318 SCANS=29779 51.290501 162.0 51.492298 127.0 53.320599 175.0 54.691399 155.0 59.013 323.0 60.464802 129.0 61.9874 197.0 71.013199 660.0 73.028702 365.0 75.086998 156.0 80.9795 163.0 85.028999 243.0 94.219498 161.0 101.0242 561.0 104.221703 155.0 112.985397 999.0 113.024399 401.0 119.185799 159.0 134.544098 168.0 141.382294 151.0 141.613403 163.0 163.055801 168.0 169.014404 193.0 176.046997 153.0 222.317993 187.0 286.997711 182.0 317.653015 163.0 325.360992 201.0 362.515198 168.0 491.360413 557.0 492.363495 212.0 496.568115 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351319 PEPMASS=290.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 95.038 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH3-0803-NEG:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351319 SCANS=29780 55.018902 57.0 71.050499 65.0 83.014503 106.0 87.007301 312.0 98.060501 947.0 112.040199 109.0 122.059097 85.0 123.048203 57.0 126.060501 188.0 138.056595 121.0 142.050903 31.0 150.052094 63.0 152.070297 32.0 154.052002 96.0 170.046906 999.0 194.046707 72.0 290.087402 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351320 PEPMASS=835.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 162.0566 Da; putative annotation: N/A; putative formula: C5H11N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C5_Hilic_neg:scan:4227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351320 SCANS=29781 87.006798 52.0 119.029099 41.0 126.0466 10.0 126.057602 10.0 138.060593 11.0 153.069504 58.0 166.044403 12.0 166.054199 265.0 179.055298 62.0 195.091797 26.0 220.089401 69.0 221.069504 14.0 244.079697 58.0 257.122406 15.0 262.101715 45.0 286.011414 95.0 290.091492 999.0 297.161987 48.0 407.972107 75.0 408.160706 19.0 424.135193 38.0 427.924408 97.0 436.249603 39.0 443.252594 59.0 453.26001 40.0 505.92749 84.0 573.10321 201.0 674.921509 49.0 695.01123 74.0 695.038208 25.0 793.416626 26.0 805.406921 212.0 835.245483 216.0 835.288879 405.0 835.36499 135.0 835.393188 229.0 835.424072 378.0 835.469482 283.0 835.514893 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351321 PEPMASS=465.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 286.2143 Da; putative annotation: N/A; putative formula: C16H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_NEW_NEG:scan:4019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351321 SCANS=29782 51.6978 62.0 55.017502 44.0 56.200901 38.0 59.012501 438.0 60.943298 41.0 69.174896 281.0 69.179001 84.0 71.012398 359.0 73.028099 98.0 76.007698 36.0 81.458 45.0 83.012604 67.0 85.028099 139.0 96.775497 91.0 96.781303 85.0 101.0233 197.0 103.850098 37.0 104.436897 37.0 113.022903 142.0 116.458397 40.0 137.022293 48.0 161.044098 141.0 207.258194 38.0 211.6642 50.0 303.181702 180.0 303.214813 63.0 326.987213 42.0 340.576111 40.0 368.583496 45.0 400.879303 41.0 408.327789 40.0 447.262299 50.0 465.274506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351322 PEPMASS=252.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 91.0055 Da; putative annotation: N/A; putative formula: C5HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351322 SCANS=29783 41.996101 63.0 44.996101 81.0 59.011002 90.0 61.9841 253.0 66.031403 99.0 68.995598 484.0 71.013397 50.0 78.032501 50.0 79.954803 99.0 80.962097 918.0 85.023003 466.0 92.050201 208.0 94.025299 701.0 95.010399 50.0 96.987801 425.0 104.045998 63.0 106.026497 298.0 108.040298 140.0 109.025597 50.0 110.018402 389.0 111.014198 63.0 113.020798 841.0 115.070999 63.0 116.075699 81.0 118.028099 99.0 120.041298 258.0 121.058197 50.0 122.020401 108.0 124.040703 63.0 125.022499 104.0 131.034698 50.0 136.038193 420.0 138.018997 50.0 140.029007 50.0 143.035202 81.0 146.017303 63.0 148.036697 344.0 149.024994 32.0 161.085693 32.0 162.044998 32.0 164.031494 325.0 165.022995 32.0 166.035599 32.0 167.022202 50.0 170.045395 32.0 181.130295 50.0 192.027405 999.0 225.012497 81.0 252.047104 158.0 252.160904 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351323 PEPMASS=219.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C4:scan:110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351323 SCANS=29784 56.851799 88.0 57.033798 100.0 57.805698 76.0 59.0131 999.0 60.9865 98.0 66.938698 70.0 69.034103 132.0 71.013298 111.0 71.588997 84.0 72.9925 374.0 73.0289 154.0 74.2286 94.0 75.008102 368.0 76.464798 83.0 78.958603 244.0 80.9804 140.0 83.049797 317.0 83.470001 78.0 85.0289 200.0 85.979897 76.0 85.985802 69.0 87.008499 153.0 88.964401 95.0 89.775597 93.0 95.050201 147.0 99.008797 100.0 99.044998 152.0 102.910202 93.0 103.039902 117.0 111.082199 108.0 113.0243 94.0 113.060699 266.0 115.039703 104.0 129.056198 125.0 135.821396 85.0 137.060501 102.0 157.014496 195.0 157.087006 195.0 160.938507 153.0 201.077606 150.0 219.087601 692.0 219.123703 187.0 219.175507 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351324 PEPMASS=375.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 196.0165 Da; putative annotation: N/A; putative formula: C4H10N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351324 SCANS=29785 34.966099 799.0 36.966801 171.0 44.9939 200.0 46.089298 171.0 59.012402 599.0 71.018097 200.0 85.034203 400.0 89.023499 400.0 99.0168 171.0 101.001198 171.0 113.020897 400.0 114.524399 171.0 142.093094 171.0 154.994598 171.0 156.005798 171.0 161.037903 171.0 161.598404 171.0 169.011703 171.0 171.005402 171.0 173.007004 200.0 179.055603 171.0 195.072998 171.0 196.973801 171.0 217.001099 999.0 221.155106 400.0 232.938705 171.0 236.100204 171.0 238.987503 171.0 248.915207 171.0 255.786697 171.0 268.961609 171.0 279.226593 171.0 312.072998 171.0 312.865509 171.0 331.004089 171.0 334.917389 171.0 374.99649 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351325 PEPMASS=691.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:11618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351325 SCANS=29786 50.608101 77.0 56.278301 77.0 57.286701 74.0 57.925201 93.0 58.555698 89.0 58.871899 88.0 59.013199 603.0 59.195801 78.0 59.6241 82.0 59.759998 75.0 66.357597 83.0 67.487701 119.0 71.013199 303.0 85.029198 85.0 86.002296 84.0 87.008301 119.0 89.024002 390.0 93.687798 126.0 101.0242 547.0 110.042099 87.0 112.985703 220.0 113.024399 119.0 119.035004 140.0 123.761902 101.0 125.024597 167.0 152.838501 105.0 159.982605 100.0 171.102402 540.0 179.055801 141.0 185.095001 115.0 231.860703 116.0 235.082306 138.0 242.709702 98.0 261.309509 107.0 275.201599 612.0 277.059692 129.0 293.211914 999.0 294.215607 197.0 338.138 108.0 397.134705 260.0 402.110107 123.0 415.145508 112.0 504.710602 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351326 PEPMASS=434.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 256.123 Da; putative annotation: N/A; putative formula: C13H21O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230823_NEG_B5:scan:5486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351326 SCANS=29787 59.014099 16.0 111.009201 20.0 122.061798 101.0 134.061996 52.0 136.076996 51.0 159.056702 21.0 174.093094 46.0 216.091599 40.0 217.098099 35.0 223.088593 19.0 227.119507 27.0 238.075806 27.0 239.119904 84.0 251.082504 32.0 253.099503 125.0 255.114395 55.0 265.099304 36.0 266.106812 48.0 267.115509 56.0 268.120789 18.0 269.1315 75.0 283.110291 142.0 295.072693 23.0 311.103912 61.0 317.130188 20.0 321.161102 14.0 331.143005 24.0 332.144196 40.0 333.151703 37.0 334.157806 20.0 342.121796 18.0 346.118103 26.0 347.177307 73.0 348.173187 353.0 357.147186 22.0 360.136505 398.0 361.145203 52.0 363.167908 35.0 372.174286 33.0 374.153015 56.0 375.160004 348.0 378.146515 30.0 390.183594 731.0 392.163086 354.0 404.126587 614.0 407.149109 16.0 416.161804 21.0 419.150085 628.0 419.224213 17.0 434.172089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351327 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 126.0587 Da; putative annotation: N/A; putative formula: C9H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351327 SCANS=29788 57.033401 63.0 59.012798 313.0 71.012802 225.0 72.991798 142.0 73.028503 206.0 75.007797 422.0 81.033501 101.0 83.049103 75.0 85.028397 283.0 87.007797 185.0 87.044197 71.0 89.023499 124.0 97.028397 179.0 99.007797 126.0 99.044197 182.0 101.0233 130.0 107.0494 77.0 110.023003 92.0 111.0438 115.0 113.023598 151.0 115.039001 81.0 122.060501 75.0 123.0439 127.0 124.0392 90.0 125.023399 86.0 125.0597 119.0 127.0392 104.0 131.034302 80.0 135.080704 74.0 137.059906 103.0 138.054901 85.0 140.035599 78.0 141.054398 71.0 150.056107 81.0 166.214493 70.0 183.1026 98.0 191.092606 162.0 220.759506 240.0 289.114807 123.0 303.145294 68.0 305.115112 112.0 305.157104 85.0 307.124908 194.0 315.106598 95.0 315.145111 69.0 333.108612 93.0 333.154907 141.0 351.069489 146.0 351.116302 999.0 351.163788 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351328 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351328 SCANS=29789 51.105999 111.0 54.914299 100.0 59.012798 665.0 61.673698 105.0 69.033401 182.0 69.599602 101.0 71.012703 484.0 71.048798 104.0 72.992104 224.0 73.028397 292.0 75.007896 853.0 81.033302 139.0 83.0131 146.0 85.028503 638.0 86.023697 100.0 87.007797 635.0 87.044296 172.0 89.023399 121.0 93.033798 211.0 96.958603 166.0 96.992798 104.0 97.028503 254.0 99.0075 187.0 99.044098 424.0 101.023201 275.0 109.028397 162.0 111.007698 377.0 113.023499 559.0 115.038597 156.0 117.018204 158.0 120.798897 120.0 125.023598 264.0 127.039001 138.0 129.018097 220.0 139.039597 101.0 143.033203 122.0 149.043198 103.0 163.061005 182.0 185.819305 111.0 186.371002 100.0 189.040298 263.0 207.050705 122.0 212.940308 110.0 235.082001 280.0 268.563904 107.0 291.094604 112.0 303.145111 386.0 317.127106 139.0 353.094299 675.0 353.150085 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351329 PEPMASS=549.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 399.9898 Da; putative annotation: N/A; putative formula: C19H12O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351329 SCANS=29790 57.033298 10.0 59.0126 45.0 71.008904 10.0 71.012497 167.0 72.9916 15.0 73.028 35.0 85.028099 46.0 89.023201 245.0 99.007599 49.0 99.9245 60.0 101.023201 150.0 113.0233 61.0 116.927399 999.0 119.033699 26.0 125.022598 13.0 131.033905 52.0 133.028503 27.0 149.044601 142.0 161.022995 11.0 161.044693 43.0 177.018494 12.0 191.055603 29.0 233.067596 15.0 247.672699 10.0 251.076996 19.0 299.019501 11.0 311.097107 11.0 371.208405 75.0 372.9505 16.0 385.192291 12.0 503.250214 374.0 519.528992 11.0 521.026672 12.0 547.032593 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351330 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 28.0513 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E38_NEG:scan:4307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351330 SCANS=29791 55.017502 19.0 57.033199 39.0 59.012501 285.0 62.619202 18.0 63.022701 23.0 65.0019 414.0 67.017502 78.0 68.996696 196.0 69.033302 22.0 69.203697 99.0 69.207802 38.0 71.012497 433.0 73.028198 37.0 83.012398 167.0 83.016701 20.0 85.028099 77.0 89.0019 80.0 89.022903 131.0 91.017502 46.0 92.992401 144.0 93.033302 77.0 96.777 46.0 96.7827 28.0 97.028397 20.0 97.179802 18.0 101.023102 230.0 107.012604 63.0 109.028 27.0 109.064102 39.0 111.007401 58.0 113.022499 23.0 119.033501 24.0 123.007301 27.0 125.022697 49.0 135.007202 67.0 136.982101 121.0 137.095596 34.0 151.002594 131.0 153.018204 97.0 153.128403 19.0 163.059204 24.0 176.981705 88.0 178.9814 37.0 178.997406 999.0 180.001404 24.0 180.996704 30.0 181.013107 957.0 181.070496 203.0 181.086594 46.0 181.122101 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351331 PEPMASS=574.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 192.0634 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351331 SCANS=29792 83.013496 543.0 85.029297 59.0 85.1362 26.0 87.008202 26.0 89.0243 332.0 99.008499 47.0 100.040298 163.0 101.0243 343.0 112.040802 161.0 113.017799 32.0 113.024696 349.0 116.928398 54.0 119.035103 237.0 127.040001 146.0 131.034897 36.0 140.0354 136.0 141.913803 24.0 142.039993 39.0 142.051102 994.0 142.061707 49.0 143.035004 106.0 145.051102 200.0 151.149002 21.0 152.980698 21.0 153.616104 24.0 154.051102 26.0 159.810898 24.0 161.045502 121.0 163.061996 43.0 179.056503 305.0 193.516296 25.0 202.072403 381.0 221.067093 259.0 247.083206 39.0 262.093201 101.0 323.878113 23.0 347.864197 30.0 353.732697 24.0 364.125214 170.0 367.124115 51.0 409.131989 24.0 424.146301 999.0 436.137299 28.0 450.158691 84.0 501.18219 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351332 PEPMASS=910.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 729.4112 Da; putative annotation: N/A; putative formula: C42H51N9O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351332 SCANS=29793 71.012497 117.0 87.044197 31.0 89.0233 193.0 96.9991 68.0 101.023399 243.0 103.038803 65.0 113.022903 92.0 119.033897 88.0 131.033905 49.0 143.034393 147.0 161.045197 46.0 163.060593 173.0 205.071396 104.0 218.363098 41.0 242.957108 30.0 247.082596 63.0 293.096985 32.0 308.901886 26.0 333.702789 28.0 395.023499 29.0 718.414978 129.0 864.47699 999.0 872.234619 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351333 PEPMASS=423.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 212.0685 Da; putative annotation: N/A; putative formula: C10H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351333 SCANS=29794 57.758999 47.0 59.012501 793.0 71.012398 357.0 72.991699 73.0 78.957497 54.0 83.012703 55.0 85.028099 109.0 87.007401 58.0 89.023102 214.0 101.022903 201.0 113.022697 132.0 119.0485 308.0 121.064102 122.0 123.079903 80.0 135.043503 78.0 163.039001 65.0 167.070007 112.0 181.049698 65.0 181.086304 45.0 211.059204 55.0 264.790192 44.0 347.133301 166.0 373.11261 129.0 377.143097 156.0 391.124115 999.0 405.137512 104.0 423.059387 462.0 423.148987 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351334 PEPMASS=245.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 63.9682 Da; putative annotation: N/A; putative formula: HO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:4212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351334 SCANS=29795 59.013199 230.0 59.013401 315.0 59.013599 262.0 59.013802 154.0 71.013 295.0 71.013199 583.0 71.013496 875.0 71.013802 826.0 71.014099 509.0 71.014397 216.0 72.992302 140.0 72.992599 244.0 72.992897 323.0 72.993202 257.0 72.9935 146.0 78.957901 147.0 78.958298 443.0 78.958603 764.0 78.9589 999.0 78.959297 782.0 78.959602 456.0 78.9599 146.0 79.956703 185.0 79.9571 299.0 79.957397 320.0 79.957802 214.0 80.964897 186.0 80.965202 181.0 82.960197 251.0 82.960503 450.0 82.960899 615.0 82.961304 508.0 82.961601 300.0 85.029297 136.0 85.029602 139.0 87.008698 144.0 89.023903 201.0 89.0243 300.0 89.024696 283.0 89.025101 174.0 101.023399 371.0 101.023903 635.0 101.024399 815.0 101.024803 623.0 101.025299 358.0 119.033897 240.0 119.0345 407.0 119.035103 498.0 119.035698 364.0 119.036301 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351335 PEPMASS=539.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 346.1424 Da; putative annotation: N/A; putative formula: C20H26OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351335 SCANS=29796 55.017799 162.0 59.012798 383.0 69.033401 175.0 71.012604 235.0 72.991997 394.0 73.028603 999.0 75.007599 306.0 81.033401 157.0 83.013 183.0 85.028099 230.0 87.007698 348.0 87.043999 180.0 97.028397 367.0 97.064499 150.0 99.007797 215.0 99.043999 303.0 101.023399 367.0 107.049103 220.0 109.028397 205.0 111.007698 272.0 111.044098 228.0 112.984299 164.0 113.023598 192.0 113.060097 150.0 115.0392 152.0 115.9198 182.0 116.927597 257.0 121.065102 203.0 123.0439 334.0 125.0233 149.0 125.0597 284.0 135.044403 152.0 137.059494 228.0 139.0392 223.0 147.080093 182.0 149.060104 189.0 151.038498 184.0 151.075104 174.0 153.053894 178.0 159.044495 189.0 165.055206 149.0 177.054306 145.0 187.075394 167.0 189.094193 158.0 221.082901 154.0 225.916794 327.0 311.16571 158.0 343.153992 150.0 345.1315 154.0 539.213501 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351336 PEPMASS=371.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 178.1722 Da; putative annotation: N/A; putative formula: C13H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D4:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351336 SCANS=29797 51.534401 89.0 55.018101 108.0 57.0341 93.0 59.013199 756.0 59.015598 133.0 71.013298 573.0 73.028999 349.0 79.790497 107.0 82.936096 92.0 83.013603 120.0 83.049698 197.0 84.942398 113.0 85.029099 461.0 87.045303 123.0 89.023903 118.0 91.832199 108.0 97.029297 112.0 99.044998 187.0 101.024399 519.0 101.0606 188.0 111.081299 134.0 113.024399 239.0 115.039902 109.0 125.061096 155.0 125.097298 273.0 133.472504 127.0 137.096802 153.0 139.076202 140.0 141.055496 124.0 141.092194 144.0 143.108093 153.0 151.039993 284.0 171.1035 138.0 177.167603 99.0 187.0979 356.0 209.118805 99.0 239.785995 117.0 301.057495 112.0 327.123413 259.0 353.871094 120.0 355.122986 144.0 371.207092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351337 PEPMASS=385.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLE-3-ACETATE (delta mass: 211.0925 Da; putative annotation: N/A; putative formula: C5H9N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_3:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351337 SCANS=29798 130.085999 999.0 131.089203 41.0 156.065308 11.0 167.081406 183.0 168.084793 22.0 173.091995 273.0 193.060806 17.0 210.087402 61.0 211.090607 12.0 299.137512 18.0 342.142914 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351338 PEPMASS=515.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 40.0322 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N9_neg_1:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351338 SCANS=29799 57.033699 83.0 59.012901 999.0 63.961201 54.0 71.012703 82.0 71.049103 57.0 72.992104 86.0 73.028603 61.0 78.710999 52.0 78.958099 61.0 79.956299 140.0 80.915703 82.0 80.964302 222.0 82.9599 100.0 83.049202 69.0 85.028503 147.0 85.064598 61.0 87.007599 116.0 87.044098 90.0 96.959099 181.0 99.924599 54.0 109.065102 75.0 111.007401 71.0 111.044098 69.0 112.9841 51.0 115.038803 60.0 115.919197 64.0 116.927597 105.0 121.064796 54.0 123.044197 76.0 123.080704 68.0 125.0233 62.0 125.059998 79.0 126.9039 101.0 135.044098 65.0 137.059692 101.0 137.096405 52.0 139.075607 63.0 149.097 53.0 153.054703 68.0 167.107101 72.0 189.091797 77.0 191.107605 55.0 205.085907 57.0 219.664597 202.0 221.1194 58.0 261.145599 52.0 341.214111 57.0 471.256195 74.0 515.224792 167.0 515.293274 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351339 PEPMASS=753.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: 1,2-Di-O-sinapoyl-beta-D-glucose (delta mass: 162.0486 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:2630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351339 SCANS=29800 95.012703 60.0 99.008904 34.0 99.044502 41.0 101.022797 80.0 113.024902 61.0 131.034195 40.0 143.034698 53.0 161.043198 55.0 164.047806 222.0 179.7052 33.0 190.028397 36.0 190.173294 40.0 190.468704 52.0 205.050095 490.0 205.070694 93.0 205.111496 47.0 205.308899 45.0 208.037094 57.0 210.878494 34.0 223.059998 332.0 223.577393 44.0 224.065201 103.0 224.615402 59.0 265.069305 66.0 289.074402 52.0 292.094513 45.0 317.123596 37.0 327.110901 58.0 350.093994 37.0 386.123901 66.0 487.153107 54.0 528.107117 66.0 528.884583 38.0 528.96698 45.0 529.15802 999.0 529.326782 35.0 529.879578 31.0 530.164307 390.0 530.247314 57.0 531.030701 51.0 531.160278 92.0 531.783691 49.0 537.951477 36.0 539.513977 37.0 547.162781 57.0 561.169128 49.0 737.231873 42.0 752.97937 37.0 753.223389 200.0 753.3526 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351340 PEPMASS=269.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 56.032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_5a_NEG:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351340 SCANS=29801 57.0336 18.0 59.012901 25.0 62.963001 42.0 71.049202 19.0 73.028397 16.0 78.958 999.0 79.956299 279.0 80.964203 18.0 83.049103 14.0 85.028503 11.0 87.0075 12.0 93.033501 33.0 96.959 54.0 96.968399 19.0 109.028297 10.0 122.954903 16.0 123.080704 15.0 125.0597 13.0 134.984299 49.0 135.956299 15.0 136.963699 108.0 137.096207 30.0 149.023804 11.0 149.096405 13.0 161.095901 23.0 162.979706 17.0 163.112106 33.0 167.070999 12.0 181.0867 14.0 181.122696 62.0 195.011703 65.0 196.019501 203.0 205.087097 18.0 206.993301 20.0 207.102097 23.0 207.138702 12.0 209.028 29.0 209.057999 215.0 210.035904 12.0 223.0439 20.0 225.058594 594.0 225.111404 51.0 225.150101 12.0 237.053207 410.0 269.0495 859.0 269.080505 139.0 269.104309 55.0 269.139587 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351341 PEPMASS=884.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 691.3585 Da; putative annotation: N/A; putative formula: C30H49N11O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2703 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351341 SCANS=29802 61.988098 85.0 71.013702 119.0 72.8741 19.0 72.993103 97.0 73.029099 20.0 75.008698 94.0 85.029602 108.0 87.008499 24.0 97.748199 45.0 99.009003 42.0 103.004204 33.0 103.037498 19.0 113.024597 330.0 131.035202 29.0 175.024902 46.0 193.035904 142.0 232.690201 30.0 236.722305 22.0 284.901093 24.0 351.056885 331.0 351.321503 18.0 371.763611 22.0 821.244812 34.0 821.398193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351342 PEPMASS=479.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 270.2981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6083:QExHF_NM_MSC_D7_TriaC_00651:scan:2734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351342 SCANS=29803 150.886505 22.0 165.092102 999.0 167.071198 15.0 174.931107 18.0 209.081802 53.0 210.167007 20.0 232.889603 50.0 267.26889 12.0 421.226715 41.0 435.384399 147.0 461.364594 11.0 479.374207 104.0 479.409302 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351343 PEPMASS=408.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 229.0757 Da; putative annotation: N/A; putative formula: C14H7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351343 SCANS=29804 59.014099 275.0 71.014198 243.0 72.993401 195.0 73.0299 57.0 75.009201 28.0 83.014297 19.0 85.0299 137.0 87.009201 30.0 89.024803 195.0 101.024803 191.0 113.025002 150.0 114.949997 14.0 116.051102 685.0 117.936897 22.0 119.035698 77.0 128.050598 57.0 130.067001 36.0 144.959702 17.0 156.082504 32.0 158.061798 999.0 158.939499 75.0 159.030899 24.0 161.046204 143.0 170.062302 18.0 172.040802 92.0 172.955093 15.0 184.077606 200.0 185.962006 16.0 186.0569 25.0 188.951508 14.0 210.057007 119.0 212.033707 40.0 215.973694 26.0 216.981598 45.0 218.960907 32.0 228.066498 15.0 246.077606 81.0 259.963196 14.0 260.972107 69.0 261.980011 45.0 278.09201 36.0 278.981903 32.0 305.97049 51.0 320.113312 17.0 322.082092 198.0 340.092712 304.0 344.031708 19.0 363.039215 23.0 372.030304 35.0 408.135498 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351344 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+/-)-Apomorphinee (delta mass: 17.1457 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_3HRS_E_LIPID_087_NEG_24Mar16_Legolas_Mclass:scan:3917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351344 SCANS=29805 139.118103 182.0 146.165802 83.0 150.224197 41.0 177.073105 156.0 201.134094 491.0 210.452698 275.0 221.269196 117.0 223.089096 999.0 225.186203 240.0 239.2258 292.0 243.258194 196.0 257.019989 219.0 265.232605 64.0 266.113403 98.0 269.466492 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351345 PEPMASS=549.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 208.0011 Da; putative annotation: N/A; putative formula: C9H4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:5222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351345 SCANS=29806 59.013302 82.0 59.0135 86.0 59.013802 56.0 71.012901 117.0 71.013199 274.0 71.013397 445.0 71.013702 495.0 71.014 341.0 71.014297 181.0 71.014603 56.0 72.992599 67.0 72.992897 95.0 72.993202 83.0 73.029297 60.0 73.029602 54.0 79.956299 164.0 79.956703 462.0 79.957001 781.0 79.957298 964.0 79.957703 718.0 79.958 409.0 79.958397 135.0 80.964203 188.0 80.9645 500.0 80.964897 836.0 80.965202 999.0 80.965599 727.0 80.965897 407.0 80.966202 134.0 83.013901 53.0 85.028801 61.0 85.029198 103.0 85.029602 125.0 85.0299 92.0 89.0242 82.0 89.024597 89.0 89.025002 60.0 97.029198 66.0 97.029602 75.0 101.0233 59.0 101.023804 114.0 101.0242 167.0 101.024696 150.0 101.0252 93.0 113.023804 81.0 113.024399 108.0 113.025002 87.0 206.997299 57.0 549.111328 70.0 549.117371 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351346 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 344.1631 Da; putative annotation: N/A; putative formula: C13H24N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351346 SCANS=29807 57.033501 228.0 59.012699 303.0 69.0336 131.0 71.012901 210.0 72.992104 256.0 73.028503 999.0 75.007698 168.0 79.956299 468.0 80.964203 832.0 81.033501 133.0 83.049103 126.0 85.028503 210.0 87.007797 241.0 87.044098 185.0 95.049103 155.0 97.028198 237.0 99.007599 225.0 99.044197 189.0 101.023598 178.0 107.049004 133.0 109.028503 146.0 109.064903 175.0 111.0075 158.0 111.0439 170.0 113.0233 214.0 113.059799 159.0 115.039101 130.0 115.919701 167.0 116.927696 279.0 119.049301 130.0 123.044197 164.0 125.023201 156.0 137.060303 158.0 139.039001 183.0 149.059998 148.0 151.075302 156.0 153.055206 134.0 161.060104 147.0 163.075607 167.0 165.054901 174.0 177.091599 131.0 189.091705 136.0 191.070694 132.0 203.106094 124.0 205.086395 147.0 219.153793 201.0 219.180893 290.0 341.136993 128.0 343.157501 131.0 537.174377 808.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351347 PEPMASS=735.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 38:4 (delta mass: 150.0098 Da; putative annotation: N/A; putative formula: C3H6N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:6752 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351347 SCANS=29808 59.012699 22.0 78.958 25.0 110.984596 102.0 167.011307 69.0 205.196396 24.0 255.2332 21.0 259.243286 110.0 281.248108 681.0 303.232605 999.0 329.247803 32.0 449.26709 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351348 PEPMASS=396.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 185.0691 Da; putative annotation: N/A; putative formula: C8H11NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351348 SCANS=29809 59.012798 483.0 61.703999 136.0 66.911201 109.0 67.421303 119.0 70.577698 120.0 71.012703 492.0 72.992104 164.0 73.028397 434.0 74.023903 669.0 75.007797 606.0 81.0336 206.0 83.012703 185.0 85.028397 234.0 86.023804 138.0 87.007599 503.0 88.039497 205.0 89.023399 519.0 91.616302 109.0 95.220703 117.0 99.007698 138.0 99.043999 234.0 100.0392 775.0 101.023102 379.0 103.002197 118.0 110.023804 248.0 112.039299 204.0 113.0233 441.0 115.002098 120.0 118.648399 105.0 121.062897 141.0 128.034195 118.0 129.0186 145.0 131.035095 137.0 140.0336 130.0 154.049393 165.0 177.0401 143.0 185.904404 119.0 186.076706 154.0 202.071594 166.0 219.259903 999.0 221.940201 129.0 238.235901 139.0 286.963196 148.0 292.103394 190.0 350.144287 148.0 387.118286 136.0 396.148895 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351349 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_9b_NEG:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351349 SCANS=29810 59.012798 203.0 62.271 48.0 64.242897 45.0 71.012703 157.0 72.991898 81.0 73.028503 68.0 75.007698 142.0 78.958099 93.0 80.963898 79.0 83.012703 98.0 85.028297 193.0 87.007599 999.0 89.023003 103.0 96.959 266.0 97.028702 82.0 99.007698 96.0 99.043503 51.0 101.0233 112.0 109.028603 75.0 113.023201 161.0 115.038597 55.0 126.903702 143.0 127.039001 54.0 129.018494 172.0 136.075394 50.0 143.0336 63.0 219.068497 169.0 219.094498 134.0 265.081604 55.0 303.148407 60.0 308.926086 53.0 309.075195 66.0 309.114807 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351350 PEPMASS=418.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 239.0289 Da; putative annotation: N/A; putative formula: C7H5N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351350 SCANS=29811 45.9916 43.0 59.013 192.0 60.013699 43.0 61.985001 999.0 71.010498 43.0 72.017097 25.0 75.007698 25.0 78.916901 25.0 87.007004 25.0 88.010101 25.0 89.0243 236.0 90.026901 68.0 99.007797 25.0 100.007401 25.0 101.021797 25.0 102.025803 25.0 113.026199 68.0 114.028 43.0 116.921501 25.0 119.0326 112.0 120.043602 25.0 129.025497 43.0 130.017197 25.0 131.031906 43.0 141.013794 43.0 142.023605 25.0 143.033707 43.0 149.033493 25.0 159.026398 43.0 160.034607 43.0 161.042496 43.0 162.049896 43.0 179.050903 87.0 180.056503 68.0 221.927994 25.0 222.170898 25.0 222.355301 25.0 222.5439 25.0 222.833298 43.0 225.210297 25.0 225.452896 43.0 226.424606 43.0 227.065796 43.0 227.218307 25.0 227.434402 25.0 228.892807 43.0 229.245895 25.0 262.083588 25.0 418.079498 25.0 418.2146 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351351 PEPMASS=325.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 174.1014 Da; putative annotation: N/A; putative formula: C8H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp3:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351351 SCANS=29812 59.012402 170.0 71.012299 105.0 89.023003 379.0 101.023102 86.0 109.039497 14.0 113.023201 65.0 118.049797 14.0 119.033798 85.0 125.0345 15.0 126.018898 31.0 127.021896 22.0 127.050201 90.0 128.034195 24.0 131.081604 26.0 144.029007 37.0 145.033096 16.0 145.060898 999.0 145.097305 905.0 168.026901 16.0 173.103806 55.0 174.087708 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351352 PEPMASS=557.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 228.1003 Da; putative annotation: N/A; putative formula: C12H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351352 SCANS=29813 56.5793 34.0 108.0205 20.0 109.028603 41.0 121.028503 73.0 122.0364 100.0 123.044197 39.0 132.020599 20.0 133.028503 131.0 134.036499 85.0 135.044403 17.0 136.015396 16.0 137.023193 22.0 145.028503 69.0 146.035995 27.0 147.044296 72.0 149.023605 143.0 149.059906 220.0 150.020905 13.0 150.031403 547.0 151.039398 27.0 161.0233 21.0 161.059799 38.0 162.031601 30.0 164.047302 98.0 165.054993 999.0 177.055206 24.0 179.070602 102.0 180.042099 42.0 195.065704 184.0 217.770401 32.0 217.797501 26.0 283.097687 16.0 313.108887 14.0 315.124908 28.0 329.139801 75.0 330.111694 24.0 345.134491 51.0 346.142792 102.0 347.150085 138.0 360.160797 18.0 361.127502 13.0 361.165894 638.0 415.176788 46.0 461.197296 16.0 463.180389 14.0 485.208801 32.0 509.218201 818.0 513.204712 21.0 521.220276 24.0 539.200012 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351353 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 134.0736 Da; putative annotation: N/A; putative formula: C2H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S08_neg_1:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351353 SCANS=29814 57.033401 152.0 59.012699 281.0 60.170799 112.0 68.981598 114.0 71.012802 203.0 72.991997 350.0 73.028297 322.0 75.007698 999.0 75.563599 106.0 75.807297 109.0 75.812202 127.0 78.918098 132.0 80.964104 158.0 85.028297 336.0 87.007896 198.0 87.044197 143.0 97.028503 171.0 97.064697 177.0 99.0439 344.0 107.048798 162.0 111.0438 173.0 113.059998 121.0 119.049896 159.0 123.0438 317.0 124.039001 168.0 125.060204 207.0 135.080002 137.0 137.059998 364.0 139.038895 126.0 141.054794 196.0 149.060593 142.0 151.075302 161.0 164.884995 115.0 170.5233 143.0 179.070694 194.0 193.121597 141.0 215.925705 112.0 219.140198 151.0 223.570007 166.0 223.590103 185.0 226.669205 154.0 242.192703 116.0 243.974792 125.0 281.105286 205.0 299.068512 262.0 299.111786 645.0 299.149902 938.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351354 PEPMASS=286.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 57.0222 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG12-2_neg:scan:3689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351354 SCANS=29815 113.071999 116.0 116.053802 528.0 122.896797 60.0 125.8741 31.0 131.046402 156.0 141.048904 65.0 142.067307 97.0 149.910202 67.0 156.0811 999.0 157.061401 205.0 157.073502 376.0 158.0952 34.0 167.061798 106.0 181.078094 293.0 183.089996 37.0 185.106705 222.0 211.0896 119.0 242.1185 42.0 286.11911 346.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351355 PEPMASS=294.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 133.908 Da; putative annotation: N/A; putative formula: C2HO-1P3S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351355 SCANS=29816 57.0336 87.0 59.012798 311.0 69.033699 80.0 71.012802 356.0 72.992104 295.0 73.028503 171.0 75.007698 223.0 81.0336 96.0 83.012703 117.0 85.028503 444.0 87.007797 999.0 87.0439 32.0 89.0233 156.0 93.033302 48.0 97.028503 169.0 99.0075 72.0 99.043999 87.0 101.023399 333.0 103.002403 34.0 105.018204 72.0 109.0289 117.0 111.007797 425.0 111.043999 105.0 113.023499 219.0 115.002701 108.0 115.039001 71.0 119.033699 62.0 121.028297 89.0 125.023399 93.0 127.039101 139.0 129.018295 266.0 131.033997 43.0 133.013199 62.0 139.039703 83.0 143.034302 93.0 145.013199 35.0 149.044006 29.0 153.018799 34.0 153.054504 28.0 157.049805 28.0 159.0289 64.0 177.0392 98.0 191.055206 103.0 201.040207 33.0 207.050293 27.0 221.111893 52.0 263.04071 46.0 263.076904 96.0 295.0672 88.0 295.102692 801.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351356 PEPMASS=461.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 241.0958 Da; putative annotation: N/A; putative formula: C12H19NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_B5_620:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351356 SCANS=29817 51.7812 45.0 56.884602 46.0 58.491199 59.0 59.0131 572.0 71.0131 61.0 78.443398 56.0 89.023903 208.0 100.040298 209.0 101.0243 444.0 101.546204 57.0 119.034897 999.0 128.259201 59.0 138.778 60.0 220.082794 191.0 255.311203 65.0 317.325104 70.0 360.13559 80.0 399.094788 80.0 441.26651 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351357 PEPMASS=285.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 115.0223 Da; putative annotation: N/A; putative formula: C3H5N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091900:14494_19NAVY47_BLOOD_16_EDTA_neg_23:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351357 SCANS=29818 51.382099 18.0 51.513599 17.0 68.049599 24.0 70.778999 20.0 86.024498 69.0 88.039902 56.0 114.056099 162.0 125.621002 26.0 142.980499 24.0 143.082596 32.0 158.906998 21.0 165.006699 41.0 170.022797 89.0 179.022995 35.0 188.140198 23.0 214.012405 58.0 223.048203 110.0 227.043304 38.0 241.059692 999.0 278.6138 23.0 285.049286 774.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351358 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 206.0811 Da; putative annotation: N/A; putative formula: C9H10N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:6745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351358 SCANS=29819 51.0042 66.0 74.562103 86.0 77.366798 73.0 84.128998 71.0 89.211304 78.0 94.1903 77.0 111.008698 75.0 111.596397 82.0 112.736397 88.0 112.787399 90.0 125.0242 999.0 135.029694 446.0 136.033005 75.0 139.003494 155.0 149.024399 135.0 151.003601 265.0 153.240906 82.0 166.998703 289.0 169.014297 322.0 175.003799 76.0 175.024597 87.0 175.039902 81.0 176.028305 107.0 177.019104 433.0 178.998398 207.0 179.035797 85.0 181.014297 261.0 187.376007 89.0 191.034698 586.0 193.014603 77.0 205.013397 108.0 209.867004 86.0 217.014297 372.0 231.029602 77.0 235.024704 171.0 254.101593 102.0 259.024689 112.0 261.004486 258.0 275.020203 143.0 275.056702 288.0 285.040497 906.0 286.043488 191.0 299.055908 86.0 300.999115 325.0 303.014893 110.0 303.050598 707.0 304.054413 146.0 363.035095 178.0 375.897888 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351359 PEPMASS=252.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 73.0166 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351359 SCANS=29820 51.758099 32.0 59.013599 296.0 67.553001 31.0 71.013702 191.0 72.008904 127.0 74.024498 60.0 88.040398 40.0 89.0243 657.0 90.0196 95.0 96.959702 55.0 101.024399 255.0 113.024002 164.0 119.034897 419.0 129.019608 43.0 131.035004 43.0 132.030106 351.0 143.033997 43.0 145.071793 34.0 161.045303 53.0 179.056396 142.0 252.072296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351360 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 134.0729 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351360 SCANS=29821 57.033401 259.0 59.012798 418.0 71.012703 112.0 72.992203 119.0 73.028397 203.0 75.007698 143.0 79.264297 58.0 83.049004 159.0 85.028503 176.0 87.007599 999.0 87.043999 71.0 89.023201 111.0 95.048798 70.0 97.028397 63.0 97.064796 359.0 99.044098 110.0 101.023399 85.0 109.064796 98.0 111.007599 119.0 111.044098 155.0 111.080101 65.0 113.059402 175.0 115.039299 87.0 123.044403 69.0 123.080399 79.0 125.0597 65.0 127.039101 212.0 127.075401 76.0 129.054306 61.0 139.075104 120.0 141.054794 78.0 143.070496 184.0 145.048904 69.0 151.075806 91.0 153.054794 101.0 155.069794 67.0 157.049103 72.0 157.085403 75.0 160.416397 58.0 160.840607 83.0 183.064804 57.0 185.081207 87.0 219.404297 312.0 236.332504 61.0 295.156891 65.0 357.15329 89.0 401.089203 214.0 401.134186 94.0 401.181213 229.0 401.230194 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351361 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 17.9894 Da; putative annotation: N/A; putative formula: C3H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_G4:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351361 SCANS=29822 59.013302 112.0 71.013496 96.0 73.029404 40.0 80.158401 29.0 83.013802 34.0 84.351601 34.0 85.029297 41.0 89.024399 97.0 91.804703 33.0 101.024498 54.0 113.024696 71.0 121.0299 91.0 125.097198 58.0 137.025406 53.0 142.609695 34.0 153.056595 148.0 169.087402 69.0 180.042999 39.0 181.015305 77.0 182.021698 82.0 196.038895 110.0 197.045395 804.0 211.061798 218.0 224.032898 186.0 239.055603 999.0 251.864594 34.0 269.069214 111.0 297.077911 79.0 299.077515 170.0 311.031403 40.0 323.095886 70.0 341.103485 93.0 346.477692 50.0 350.327209 40.0 359.114685 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351362 PEPMASS=359.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Leu (delta mass: 115.0314 Da; putative annotation: N/A; putative formula: C2H5N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10062018-3:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351362 SCANS=29823 66.036499 196.0 72.009399 196.0 72.192802 196.0 96.007301 196.0 97.438698 196.0 98.022102 392.0 100.378502 196.0 109.625397 196.0 113.027298 392.0 115.004898 196.0 130.089096 999.0 131.040695 196.0 148.908997 196.0 149.026199 196.0 157.896698 196.0 165.104507 196.0 166.089096 196.0 166.540604 196.0 167.042007 196.0 183.095505 196.0 193.017899 196.0 201.882202 196.0 202.0327 196.0 203.907104 196.0 210.070908 392.0 216.098297 196.0 217.921997 196.0 226.116592 196.0 227.104797 607.0 227.875595 196.0 240.878098 196.0 244.127197 196.0 247.902298 196.0 253.978104 196.0 275.045807 196.0 291.152802 196.0 297.144989 196.0 306.108185 196.0 313.047913 196.0 314.99411 196.0 324.116302 196.0 325.95639 196.0 328.922089 196.0 329.162811 196.0 341.151306 607.0 351.832703 196.0 359.026306 196.0 359.146698 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351363 PEPMASS=515.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 321.9646 Da; putative annotation: N/A; putative formula: C11H14OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_C18neg:scan:4102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351363 SCANS=29824 57.033298 36.0 59.012501 240.0 71.012497 185.0 72.991798 96.0 73.028099 33.0 75.007401 112.0 79.956001 52.0 85.028099 281.0 87.007401 102.0 89.022903 72.0 93.033203 39.0 95.012497 86.0 96.9589 130.0 97.028198 36.0 99.007599 111.0 103.002403 52.0 113.023201 375.0 115.002602 51.0 117.017998 38.0 123.043999 51.0 127.050003 133.0 128.034393 70.0 134.035904 84.0 135.044098 176.0 137.023193 38.0 145.060806 999.0 146.064102 56.0 149.059799 124.0 151.039001 33.0 155.034103 32.0 161.023895 171.0 165.054993 55.0 173.0448 217.0 175.024597 72.0 177.054993 37.0 178.026199 111.0 179.034302 325.0 180.037399 34.0 181.048706 31.0 191.055298 103.0 193.050003 947.0 194.054001 88.0 203.0336 32.0 205.049698 35.0 207.065598 50.0 263.104401 179.0 273.008301 229.0 286.049011 32.0 287.023712 31.0 335.076813 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351364 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 120.0939 Da; putative annotation: N/A; putative formula: C9H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351364 SCANS=29825 57.033501 677.0 59.012798 735.0 71.012703 172.0 71.049103 112.0 73.028503 428.0 79.956299 114.0 83.049103 351.0 85.028297 211.0 87.007698 824.0 87.044098 95.0 96.959099 170.0 97.028397 114.0 97.064796 375.0 99.043999 181.0 101.023499 105.0 109.064697 164.0 111.043999 184.0 113.023399 90.0 113.059998 108.0 121.064598 144.0 123.0802 178.0 125.059898 136.0 127.038803 147.0 129.054901 125.0 135.080704 112.0 137.059998 103.0 137.096298 145.0 139.075607 126.0 149.096207 117.0 151.075607 127.0 153.091797 90.0 155.070602 117.0 165.127197 175.0 167.106598 117.0 171.1017 181.0 177.091705 87.0 191.1436 153.0 197.037399 343.0 199.034195 332.0 209.117706 187.0 209.1539 172.0 229.143005 96.0 235.133408 172.0 239.090607 92.0 253.108597 145.0 253.144104 511.0 279.123688 109.0 297.064789 260.0 297.097412 231.0 297.134613 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351365 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 212.0456 Da; putative annotation: N/A; putative formula: C2H4N12O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200427_neg_2:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351365 SCANS=29826 78.917099 530.0 78.957497 60.0 80.915298 61.0 85.027702 182.0 85.999496 42.0 87.007202 76.0 88.039001 120.0 89.022697 999.0 94.923599 94.0 96.958397 372.0 97.028 51.0 101.022697 368.0 113.022797 428.0 119.033401 136.0 125.0233 72.0 128.033997 39.0 131.033401 149.0 135.055298 82.0 138.969193 50.0 143.033798 71.0 145.060699 66.0 145.096802 110.0 147.055206 100.0 149.044296 102.0 149.070602 48.0 161.044601 148.0 163.050003 50.0 164.057495 144.0 165.065598 289.0 167.0811 106.0 170.0448 56.0 171.075897 47.0 179.055603 261.0 179.081299 686.0 193.070602 82.0 219.080093 128.0 221.065994 79.0 275.078888 47.0 297.1091 86.0 315.119507 42.0 323.100891 43.0 331.035187 41.0 333.05069 42.0 347.141998 83.0 355.124207 408.0 355.19809 99.0 355.237213 41.0 391.054596 474.0 391.097412 99.0 391.136597 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351366 PEPMASS=605.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 260.0496 Da; putative annotation: N/A; putative formula: C8H13N4O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:8424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351366 SCANS=29827 51.2258 68.0 52.5826 77.0 59.0131 83.0 66.587601 82.0 68.123299 92.0 68.995201 221.0 70.066299 72.0 70.629204 78.0 79.291901 75.0 79.638702 82.0 91.913597 99.0 104.589401 85.0 106.670197 80.0 108.601997 81.0 109.029099 91.0 112.852097 74.0 112.985603 999.0 121.029297 110.0 125.024101 101.0 141.752899 80.0 157.787598 84.0 165.055695 243.0 169.014206 425.0 179.071198 534.0 205.087006 196.0 205.140503 89.0 222.386597 85.0 255.037796 84.0 300.999298 105.0 327.12439 108.0 329.140411 195.0 346.453705 94.0 349.090088 93.0 363.106506 169.0 417.482788 89.0 478.160706 86.0 495.661713 97.0 536.565186 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351367 PEPMASS=282.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 113.9263 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:5424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351367 SCANS=29828 53.206001 67.0 53.5116 63.0 54.6759 68.0 56.68 63.0 59.8885 60.0 60.109699 72.0 66.205299 65.0 73.334 66.0 75.648399 70.0 76.776802 67.0 83.4142 64.0 91.912201 86.0 91.914703 223.0 100.087898 67.0 101.080597 65.0 107.0373 77.0 108.8619 73.0 109.029404 84.0 122.060997 168.0 128.644699 82.0 133.384903 68.0 135.706604 70.0 136.0961 68.0 142.458603 70.0 151.039902 134.0 153.019501 195.0 164.986893 220.0 166.050903 241.0 192.029999 109.0 192.981796 492.0 196.976898 112.0 206.596603 88.0 208.9767 423.0 210.040894 167.0 221.009399 80.0 224.971695 86.0 236.971603 999.0 237.975204 116.0 266.032013 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351368 PEPMASS=176.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 18.0034 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351368 SCANS=29829 85.069702 36.0 86.070099 333.0 112.740303 41.0 114.062698 352.0 115.042099 488.0 116.043602 999.0 132.071396 33.0 158.048599 49.0 158.0569 183.0 176.063202 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351369 PEPMASS=395.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Quinolinone, 3-bromo-8-methoxy-2-methyl- (delta mass: 129.0524 Da; putative annotation: N/A; putative formula: C4H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351369 SCANS=29830 38.998901 58.0 59.0131 58.0 61.985199 58.0 78.913696 780.0 80.913803 999.0 96.955498 233.0 118.988197 116.0 140.984299 58.0 146.055298 50.0 153.013397 58.0 163.032806 50.0 165.893005 50.0 167.029999 50.0 173.062897 58.0 174.021896 50.0 175.052399 50.0 178.836105 50.0 179.031601 58.0 180.973801 58.0 182.819901 116.0 184.805298 58.0 185.059494 50.0 187.122406 50.0 188.9841 50.0 191.045395 50.0 225.996002 116.0 248.957199 58.0 251.128403 58.0 277.047211 58.0 293.062195 58.0 297.127808 116.0 297.24649 116.0 299.260986 175.0 311.166107 175.0 313.227203 116.0 315.120392 58.0 329.042206 50.0 330.980011 601.0 333.195404 58.0 335.08609 116.0 339.173615 58.0 348.962189 50.0 349.358795 50.0 351.099915 58.0 351.252594 50.0 353.027496 50.0 353.817505 50.0 393.153992 116.0 395.18811 116.0 395.386414 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351370 PEPMASS=474.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fluvastatin - 30.0 eV (delta mass: 64.6653 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_3-:scan:12842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351370 SCANS=29831 59.383499 67.0 73.284798 69.0 82.751297 65.0 86.543297 75.0 135.569305 78.0 135.584396 67.0 146.770294 72.0 410.173309 73.0 412.827789 999.0 413.827698 229.0 456.834412 228.0 474.839294 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351371 PEPMASS=901.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 722.4277 Da; putative annotation: N/A; putative formula: C42H58N8O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:3442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351371 SCANS=29832 59.010399 30.0 59.014099 239.0 71.009003 22.0 71.014099 892.0 73.0299 85.0 78.808998 22.0 83.014 24.0 85.030098 47.0 87.009003 72.0 89.024696 259.0 96.466698 24.0 97.0299 39.0 99.009399 31.0 101.024696 249.0 109.066498 79.0 113.024696 164.0 119.035896 84.0 125.025299 89.0 125.098 26.0 131.035706 26.0 139.077194 28.0 143.036102 77.0 155.107605 24.0 161.046097 65.0 163.113098 93.0 171.103195 510.0 179.056793 77.0 181.1241 66.0 185.118698 62.0 199.134506 37.0 201.114105 720.0 207.103302 347.0 215.130096 67.0 221.067993 67.0 225.085693 41.0 225.114105 894.0 235.084106 98.0 243.124207 122.0 253.094101 62.0 263.079712 25.0 277.178314 27.0 277.218201 999.0 379.126587 45.0 397.135895 361.0 415.146698 150.0 439.148712 39.0 605.248291 63.0 623.258484 179.0 883.470276 104.0 901.485413 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351372 PEPMASS=503.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 146.0433 Da; putative annotation: N/A; putative formula: C5H11N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:8455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351372 SCANS=29833 98.0252 18.0 109.043404 19.0 127.049896 162.0 164.068893 132.0 166.085602 70.0 167.088501 23.0 183.118195 49.0 199.070999 38.0 204.011597 58.0 209.094498 72.0 210.074905 52.0 256.092804 43.0 270.14801 22.0 277.15451 82.0 295.148407 154.0 313.148895 103.0 313.16629 119.0 315.198608 80.0 317.094788 200.0 327.138794 146.0 339.162292 50.0 345.081696 150.0 357.14801 999.0 368.104706 17.0 375.139191 35.0 375.166504 70.0 389.122009 160.0 457.174103 77.0 485.199585 376.0 503.19751 30.0 503.213287 303.0 503.243713 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351373 PEPMASS=404.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 129.036 Da; putative annotation: N/A; putative formula: C4H7N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_SH4_1:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351373 SCANS=29834 71.681602 10.0 74.0233 25.0 78.957397 181.0 86.023598 15.0 96.958397 999.0 111.018402 143.0 112.021599 14.0 128.034302 165.0 143.044495 221.0 146.044205 27.0 153.065903 17.0 158.924606 266.0 160.005798 100.0 167.044907 17.0 177.032593 43.0 179.044907 78.0 185.054901 16.0 192.989807 13.0 197.055603 24.0 210.089005 92.0 254.077301 175.0 272.087494 177.0 272.957489 66.0 273.090515 12.0 288.066406 49.0 290.967804 18.0 305.020203 26.0 306.078308 314.0 307.081604 20.0 323.029999 14.0 328.060699 13.0 346.053986 12.0 384.984894 44.0 385.990906 12.0 402.997009 49.0 403.996704 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351374 PEPMASS=365.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 204.1719 Da; putative annotation: N/A; putative formula: C7H20N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P6_A2_281:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351374 SCANS=29835 55.0182 88.0 56.637798 16.0 57.031399 13.0 57.033798 123.0 58.005299 28.0 58.1991 12.0 59.010101 21.0 59.0131 476.0 65.373398 13.0 69.033897 33.0 71.013199 302.0 72.9925 53.0 73.028801 144.0 76.666702 13.0 79.464302 14.0 83.013298 169.0 85.028999 657.0 85.034203 24.0 89.024002 183.0 91.039703 661.0 91.045403 30.0 95.013496 150.0 97.029297 80.0 97.597603 15.0 99.008202 31.0 101.024101 255.0 102.361603 15.0 113.024399 936.0 113.0326 26.0 121.2677 15.0 124.016197 77.0 125.024399 50.0 129.128693 25.0 133.050201 41.0 133.402802 16.0 142.115799 15.0 143.034897 64.0 152.954193 16.0 159.029099 15.0 161.045105 40.0 175.060593 38.0 187.061905 18.0 192.666397 14.0 223.310699 16.0 237.149399 19.0 273.17099 36.0 285.832001 18.0 291.181 221.0 316.958313 17.0 365.217712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351375 PEPMASS=184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 58.0294 Da; putative annotation: N/A; putative formula: H2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:3371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351375 SCANS=29836 41.000198 607.0 41.995201 266.0 53.037899 76.0 57.028198 89.0 59.012901 89.0 61.9893 89.0 69.031403 266.0 70.026299 443.0 71.0438 76.0 78.028297 76.0 81.018402 76.0 83.047401 443.0 84.042999 999.0 84.971901 76.0 90.022102 76.0 95.752296 76.0 96.045403 177.0 97.017502 177.0 97.254402 76.0 98.055702 731.0 99.7062 76.0 101.254402 76.0 107.029404 177.0 110.033699 76.0 111.031097 76.0 112.040398 177.0 113.003403 76.0 114.044098 89.0 122.050301 76.0 123.011803 76.0 124.033302 177.0 125.043297 177.0 126.748001 76.0 139.001801 76.0 139.635498 76.0 140.070908 354.0 143.279297 76.0 157.0728 76.0 166.033905 76.0 184.0625 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351376 PEPMASS=507.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Coelonin (delta mass: 265.9239 Da; putative annotation: N/A; putative formula: C3H8O6P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE45_505:scan:7435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351376 SCANS=29837 56.552101 14.0 57.034302 18.0 78.985703 29.0 91.618401 13.0 102.957397 32.0 153.929306 13.0 169.066193 15.0 169.479996 18.0 195.082596 42.0 197.061005 161.0 211.076904 42.0 213.055298 71.0 215.035797 16.0 224.048294 34.0 226.042801 17.0 226.063599 700.0 226.683105 16.0 238.064804 64.0 239.071396 520.0 239.095306 27.0 240.080002 61.0 241.087006 115.0 255.067902 31.0 258.053497 349.0 261.02359 63.0 271.008392 23.0 272.070892 19.0 304.043701 30.0 305.048187 73.0 361.036804 57.0 403.002197 16.0 403.047302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351377 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ371659 2-Naphthoxyacetic acid|beta-Naphthoxyacetic acid|(2-Naphthyloxy)acetic acid (delta mass: 108.0638 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351377 SCANS=29838 59.012901 242.0 63.3508 22.0 71.012901 123.0 85.028603 33.0 86.002899 21.0 89.023598 95.0 99.007896 417.0 101.023499 111.0 101.059898 999.0 106.726898 19.0 113.023598 238.0 115.0756 994.0 117.901001 20.0 119.033997 29.0 125.024101 25.0 125.059998 58.0 135.118607 22.0 137.096298 29.0 139.112503 23.0 143.070694 239.0 151.111893 20.0 152.083603 72.0 161.044998 55.0 161.096497 58.0 162.104797 40.0 163.112396 24.0 167.106903 29.0 171.102203 36.0 173.081604 33.0 179.107407 118.0 183.138596 43.0 185.118301 28.0 190.098999 23.0 194.780594 20.0 203.091797 39.0 208.110306 101.0 209.118301 20.0 209.154495 234.0 219.1754 29.0 222.172699 22.0 223.133804 29.0 240.174301 23.0 247.170197 50.0 247.205307 23.0 265.181213 72.0 279.62439 26.0 291.196991 163.0 301.737488 20.0 309.171814 105.0 309.207489 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351378 PEPMASS=417.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 224.1051 Da; putative annotation: N/A; putative formula: C7H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:3640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351378 SCANS=29839 51.769402 29.0 53.730598 28.0 55.829498 32.0 57.033298 48.0 59.012501 225.0 71.012299 183.0 72.991699 99.0 75.007202 153.0 85.028 240.0 86.428802 40.0 87.007301 111.0 89.022903 72.0 91.806503 49.0 93.033203 50.0 95.0121 55.0 99.007103 72.0 99.763496 38.0 113.023102 262.0 135.043701 81.0 144.056198 37.0 146.250702 38.0 161.023407 999.0 162.026794 147.0 163.028397 129.0 167.020096 146.0 179.033203 50.0 179.106903 90.0 200.624603 37.0 205.240906 38.0 207.726898 42.0 241.108505 96.0 335.076599 302.0 337.082703 213.0 377.748199 45.0 417.034485 96.0 417.138306 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351379 PEPMASS=481.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 140.0861 Da; putative annotation: N/A; putative formula: C7H13N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096847_n:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351379 SCANS=29840 57.0331 237.0 59.012501 999.0 62.433998 61.0 71.012398 156.0 71.963303 80.0 73.028099 87.0 87.007599 87.0 89.022903 137.0 99.0438 187.0 101.023201 215.0 125.023598 94.0 134.266693 90.0 157.085495 86.0 269.018402 167.0 277.128601 146.0 301.639801 89.0 337.151306 808.0 339.738586 80.0 345.135315 87.0 379.162811 378.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351380 PEPMASS=323.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351380 SCANS=29841 57.033699 135.0 58.028702 82.0 59.012901 280.0 69.033699 97.0 71.012802 200.0 72.991997 256.0 73.028503 433.0 75.007698 312.0 81.0336 176.0 83.012901 131.0 85.028397 374.0 86.023697 104.0 87.007698 795.0 89.0233 253.0 96.959 119.0 97.028603 195.0 99.007797 112.0 99.044296 164.0 100.987602 89.0 101.023003 412.0 107.048798 83.0 108.044296 81.0 109.028702 97.0 112.0392 137.0 113.023598 167.0 115.039101 151.0 123.043999 99.0 124.039803 96.0 125.023499 94.0 127.039703 111.0 129.018494 204.0 136.040405 84.0 139.038605 92.0 141.054993 99.0 143.0345 191.0 145.013504 124.0 159.029297 80.0 192.065308 118.0 192.104202 89.0 217.098694 96.0 220.115799 477.0 235.108398 117.0 249.096298 111.0 261.086212 117.0 265.091614 247.0 279.098297 255.0 279.133209 158.0 305.118195 177.0 323.091187 792.0 323.131287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351381 PEPMASS=1762.85 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1421.7407 Da; putative annotation: N/A; putative formula: C76H95N17O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_RA3_01_2965:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351381 SCANS=29842 71.014603 35.0 83.017097 24.0 85.030296 58.0 87.010597 21.0 89.025902 78.0 97.030403 17.0 99.006897 27.0 101.024498 211.0 111.0467 22.0 113.0242 202.0 119.034599 146.0 125.025703 78.0 127.039703 336.0 128.042206 20.0 141.019699 14.0 141.055603 17.0 143.035995 108.0 149.043198 26.0 159.030197 47.0 159.065598 20.0 161.044296 408.0 162.051102 37.0 169.052704 19.0 179.055298 142.0 221.068497 66.0 222.070297 17.0 233.065704 20.0 245.063095 46.0 246.069107 14.0 263.07901 83.0 323.100098 95.0 324.105103 16.0 373.240204 28.0 531.301208 20.0 533.309204 148.0 534.318481 45.0 693.358826 19.0 695.359985 112.0 696.370789 19.0 855.401672 149.0 856.408081 61.0 857.418213 999.0 858.421814 423.0 859.428223 105.0 860.42688 22.0 901.415283 37.0 902.414917 15.0 903.424622 357.0 904.432617 147.0 905.439575 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351382 PEPMASS=515.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 322.1279 Da; putative annotation: N/A; putative formula: C15H30O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351382 SCANS=29843 52.530701 119.0 52.917 105.0 54.920101 110.0 59.013 339.0 59.4077 108.0 61.8983 109.0 70.355598 123.0 71.0131 315.0 73.028603 158.0 75.007896 129.0 76.353996 114.0 78.958298 252.0 80.587097 110.0 85.0289 267.0 87.008102 126.0 89.023804 247.0 95.661797 107.0 96.258698 101.0 96.959503 287.0 97.028801 138.0 100.818901 121.0 101.023499 265.0 113.023598 548.0 132.356094 126.0 132.861893 107.0 137.330093 105.0 148.980896 137.0 157.428604 127.0 203.072998 132.0 206.778 111.0 218.598907 419.0 229.207703 104.0 230.1026 121.0 303.367493 673.0 339.128906 125.0 355.649414 132.0 515.095825 211.0 515.157471 999.0 515.196228 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351383 PEPMASS=549.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 74.0013 Da; putative annotation: N/A; putative formula: C3H-2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:10135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351383 SCANS=29844 55.567699 80.0 57.291401 83.0 59.013302 999.0 60.9398 76.0 61.247898 100.0 62.738701 89.0 71.013496 328.0 72.426102 94.0 73.029198 132.0 73.192299 86.0 73.252899 101.0 73.851402 87.0 74.691597 83.0 81.857498 88.0 85.029099 95.0 85.519997 90.0 85.6465 84.0 85.8619 80.0 88.584702 90.0 89.0243 547.0 101.024498 625.0 102.366402 102.0 103.040199 413.0 104.577904 111.0 113.024803 155.0 119.035202 255.0 122.310303 101.0 125.024696 171.0 130.684906 103.0 132.308594 92.0 152.825394 106.0 157.469498 94.0 167.390793 104.0 169.014297 248.0 215.198807 93.0 248.115295 97.0 250.5009 98.0 290.164093 107.0 311.129211 156.0 320.268402 125.0 331.911194 104.0 441.862488 107.0 475.198303 131.0 513.490723 111.0 541.016479 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351384 PEPMASS=569.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 420.1065 Da; putative annotation: N/A; putative formula: C21H24O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_7:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351384 SCANS=29845 57.033699 248.0 59.012798 991.0 69.033302 171.0 71.012802 504.0 72.992302 260.0 73.028503 758.0 75.007698 326.0 78.958 210.0 79.956398 436.0 80.964302 999.0 81.0336 213.0 85.028297 348.0 87.007698 502.0 87.044098 236.0 89.023499 902.0 94.979797 222.0 97.028297 378.0 97.064499 187.0 99.007698 316.0 99.044098 347.0 101.023399 349.0 107.049301 214.0 109.028198 246.0 109.065201 241.0 111.0075 176.0 111.044197 382.0 113.023399 260.0 116.927597 407.0 123.044502 295.0 125.023804 278.0 131.034393 171.0 135.044601 251.0 137.060303 296.0 139.039093 290.0 141.055099 177.0 149.060196 261.0 151.039001 295.0 153.053604 184.0 161.059601 195.0 163.039001 249.0 163.076706 187.0 165.055298 292.0 169.0495 205.0 175.076294 220.0 189.089294 184.0 201.091904 203.0 217.086304 195.0 221.143204 613.0 269.120789 172.0 569.180176 693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351385 PEPMASS=302.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 43.0312 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_3:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351385 SCANS=29846 58.028301 89.0 64.950897 33.0 78.957497 532.0 80.961998 31.0 87.923698 44.0 96.007401 70.0 96.958397 251.0 96.967796 999.0 98.022797 32.0 98.953903 23.0 98.972099 53.0 103.918602 62.0 104.926102 27.0 111.018303 61.0 115.0019 115.0 123.944901 38.0 124.0056 357.0 126.902901 33.0 131.080505 29.0 132.028305 26.0 133.012405 672.0 138.978302 23.0 139.982803 33.0 140.009598 39.0 145.096298 70.0 146.044006 50.0 149.960495 52.0 149.984406 37.0 154.994995 30.0 158.923599 46.0 166.015793 46.0 173.103302 39.0 173.964401 27.0 181.096497 145.0 181.964401 25.0 181.993301 271.0 199.106598 38.0 200.985794 32.0 224.031204 146.0 225.086304 710.0 242.077393 46.0 258.018097 21.0 259.013489 84.0 271.982605 25.0 272.13501 28.0 284.123108 141.0 285.118103 93.0 301.998291 30.0 302.133911 274.0 302.17041 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351386 PEPMASS=537.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096944_n:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351386 SCANS=29847 51.012699 90.0 54.303902 80.0 54.8629 101.0 59.012299 391.0 66.801697 103.0 71.012199 306.0 85.028297 177.0 89.023003 180.0 94.825401 122.0 101.0233 186.0 120.459297 122.0 207.636597 122.0 264.637604 144.0 311.093201 213.0 312.098114 129.0 326.115204 251.0 331.134888 124.0 353.291687 133.0 357.135193 999.0 375.144012 222.0 411.318604 147.0 430.91391 134.0 474.273285 122.0 537.200928 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351387 PEPMASS=247.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351387 SCANS=29848 57.0336 108.0 59.012798 417.0 64.474403 51.0 69.033798 99.0 71.012901 192.0 71.049202 51.0 72.992104 197.0 73.028397 318.0 75.007797 604.0 79.696899 52.0 83.049004 76.0 85.028503 201.0 87.007896 134.0 87.044197 92.0 89.023499 87.0 97.028801 87.0 97.064697 67.0 99.044403 119.0 101.023499 85.0 101.534897 53.0 109.0289 70.0 109.065201 160.0 111.044403 383.0 113.023399 88.0 113.059898 109.0 115.039398 107.0 123.0448 115.0 125.059799 116.0 129.054993 112.0 131.0345 56.0 135.910599 55.0 138.278397 51.0 141.055298 50.0 145.049393 65.0 148.431396 60.0 153.054703 52.0 167.107407 143.0 169.086304 60.0 185.081207 86.0 203.0858 52.0 218.916 111.0 218.942398 360.0 229.071396 106.0 229.108307 171.0 247.082199 416.0 247.117905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351388 PEPMASS=837.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 676.481 Da; putative annotation: N/A; putative formula: C42H64N2O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351388 SCANS=29849 71.012497 528.0 71.048599 127.0 73.027901 999.0 75.007202 185.0 78.419296 101.0 83.012299 365.0 83.048599 98.0 85.028099 154.0 87.043701 147.0 89.022697 111.0 97.028099 161.0 97.0644 654.0 98.067703 135.0 99.0438 89.0 99.811798 87.0 101.023003 890.0 113.023499 240.0 125.023201 105.0 128.070297 227.0 131.033203 98.0 139.075104 162.0 149.043793 176.0 161.0439 138.0 167.057205 426.0 168.065308 302.0 169.070496 110.0 176.440308 91.0 211.297501 125.0 237.184601 163.0 362.575714 107.0 422.058014 91.0 785.187683 99.0 837.52179 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351389 PEPMASS=889.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 710.4236 Da; putative annotation: N/A; putative formula: C51H54N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_23:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351389 SCANS=29850 59.012402 173.0 62.881802 111.0 71.012299 173.0 71.8228 117.0 72.218697 99.0 77.414902 124.0 85.027901 121.0 89.022797 360.0 93.908096 111.0 98.292702 118.0 101.023201 300.0 112.9842 255.0 113.022903 154.0 119.033501 295.0 179.055496 164.0 258.782715 111.0 328.181488 121.0 343.715698 131.0 359.322388 122.0 364.865204 112.0 396.196014 122.0 501.358002 132.0 523.372681 135.0 681.418274 999.0 694.122314 130.0 755.197876 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351390 PEPMASS=643.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 181.9808 Da; putative annotation: N/A; putative formula: C5H11O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:8824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351390 SCANS=29851 52.577301 71.0 70.875702 86.0 83.049797 275.0 87.578796 87.0 89.0242 94.0 96.668503 117.0 112.985703 466.0 121.029503 243.0 124.320702 95.0 125.063599 108.0 148.336899 100.0 156.728897 105.0 169.014694 140.0 171.019394 126.0 183.029495 214.0 189.091904 467.0 203.098404 92.0 203.143097 108.0 205.086395 148.0 206.743896 104.0 227.035294 276.0 227.069199 222.0 231.030197 132.0 275.020111 248.0 279.7099 95.0 311.128204 638.0 312.132385 251.0 313.056488 92.0 333.110901 999.0 334.114594 163.0 401.097595 276.0 402.100189 125.0 412.18631 99.0 461.181 123.0 530.68158 131.0 588.947021 112.0 631.619629 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351391 PEPMASS=355.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 60.0273 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351391 SCANS=29852 59.0149 125.0 71.050797 298.0 89.024399 77.0 101.0233 273.0 115.042 58.0 117.055496 999.0 121.028297 90.0 125.020599 228.0 133.049896 31.0 149.026993 66.0 185.048401 296.0 190.053406 112.0 191.056595 225.0 295.167603 47.0 355.245789 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351392 PEPMASS=400.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.1799 Da; putative annotation: N/A; putative formula: C14H23NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:4067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351392 SCANS=29853 44.997501 109.0 45.998501 12.0 57.0308 20.0 59.012199 289.0 60.015099 52.0 61.986301 706.0 71.010803 163.0 72.013802 61.0 72.990303 21.0 83.010201 12.0 85.027496 363.0 86.030899 138.0 87.005997 61.0 88.011703 16.0 89.021896 796.0 90.025902 255.0 97.030998 12.0 99.005302 16.0 100.009102 16.0 101.022102 147.0 102.0261 46.0 113.023598 999.0 114.025398 533.0 119.032997 218.0 120.037804 87.0 131.030701 42.0 132.038101 35.0 143.032394 33.0 144.037598 21.0 149.044205 30.0 150.046097 16.0 159.028595 50.0 160.035004 20.0 161.044693 41.0 162.043198 46.0 179.057007 176.0 180.058899 198.0 325.207001 20.0 340.336914 12.0 400.226288 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351393 PEPMASS=851.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 676.3476 Da; putative annotation: N/A; putative formula: C38H60O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351393 SCANS=29854 59.013 48.0 71.013199 70.0 72.992203 10.0 75.008102 40.0 85.028999 212.0 87.008301 29.0 92.085403 28.0 95.013397 72.0 99.008499 70.0 103.003403 34.0 113.024399 448.0 115.003601 12.0 117.019302 32.0 121.065804 999.0 122.069298 62.0 127.076401 59.0 129.018997 28.0 175.024597 119.0 249.149597 120.0 425.181793 557.0 426.184692 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351394 PEPMASS=251.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:7429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351394 SCANS=29855 91.913696 12.0 117.034698 13.0 119.050102 17.0 135.045105 29.0 136.076797 23.0 137.0242 19.0 145.029495 46.0 163.039993 61.0 165.019302 49.0 179.035004 13.0 180.066299 39.0 189.019196 11.0 207.0298 999.0 208.033203 130.0 208.061096 11.0 251.019501 66.0 251.057297 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351395 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 124.017 Da; putative annotation: N/A; putative formula: C7N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086631:20190730_ZURICH_NEG_AR01_wk40:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351395 SCANS=29856 57.0341 114.0 59.013401 236.0 71.013603 232.0 72.992996 211.0 73.029297 128.0 74.006897 100.0 75.008598 157.0 79.957298 712.0 80.965103 183.0 85.029503 156.0 87.008598 235.0 89.024498 101.0 95.050697 89.0 96.960297 145.0 99.045403 126.0 101.024696 289.0 109.0299 86.0 111.020401 133.0 113.024597 235.0 115.040298 96.0 123.045502 130.0 125.025101 193.0 125.061203 103.0 127.040497 129.0 131.0354 105.0 135.045197 107.0 137.072403 129.0 137.097305 96.0 139.040604 174.0 141.019699 93.0 143.035797 226.0 151.040207 86.0 153.056107 159.0 161.046402 95.0 163.077194 148.0 165.067398 175.0 179.046906 142.0 181.087097 91.0 183.012405 128.0 185.012604 171.0 189.059204 92.0 197.046097 92.0 207.033295 243.0 207.087601 115.0 229.017593 138.0 243.035095 192.0 243.070007 154.0 251.078003 120.0 287.055908 999.0 287.08429 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351396 PEPMASS=234.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 41.0263 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:12140 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351396 SCANS=29857 44.184601 74.0 57.034801 131.0 58.030102 107.0 59.014198 239.0 71.013901 869.0 72.993202 566.0 73.029701 141.0 73.341499 76.0 80.9655 143.0 83.014 77.0 85.0298 233.0 87.008904 999.0 89.024399 571.0 93.915398 78.0 100.040604 163.0 105.458603 81.0 105.936699 86.0 113.025002 300.0 125.025101 121.0 127.040802 98.0 129.019608 341.0 133.014694 721.0 145.014893 123.0 165.390594 83.0 216.052094 251.0 216.9664 102.0 234.025101 136.0 234.058899 110.0 234.093201 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351397 PEPMASS=565.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 183.0215 Da; putative annotation: N/A; putative formula: C5H5N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351397 SCANS=29858 53.809898 102.0 56.609001 118.0 58.386799 112.0 59.012699 678.0 59.0149 93.0 65.564201 110.0 69.033302 366.0 71.012604 590.0 89.022903 898.0 101.0233 397.0 113.023201 292.0 119.033798 197.0 123.0439 233.0 134.035797 484.0 135.044006 197.0 138.4991 133.0 149.023407 140.0 149.059601 138.0 160.015793 413.0 161.023499 981.0 163.039093 123.0 174.889099 149.0 175.039093 999.0 176.043396 174.0 179.033997 288.0 179.055801 276.0 182.0224 152.0 191.071701 135.0 193.049896 846.0 197.045395 223.0 203.071304 143.0 371.074188 155.0 565.151917 699.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351398 PEPMASS=876.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 697.6227 Da; putative annotation: N/A; putative formula: C43H87NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:7899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351398 SCANS=29859 50.9212 96.0 59.013901 999.0 59.384602 103.0 71.013702 567.0 71.073898 92.0 89.024498 868.0 100.933601 123.0 101.024597 608.0 112.985901 274.0 113.024597 258.0 119.035103 451.0 179.056503 149.0 201.857803 101.0 253.217697 254.0 337.350586 167.0 340.248901 294.0 394.873413 99.0 438.39621 652.0 650.572021 363.0 668.585999 146.0 717.801025 99.0 830.631104 459.0 840.660828 238.0 876.657715 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351399 PEPMASS=1251.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1072.7364 Da; putative annotation: N/A; putative formula: C69H100O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G3_GG3_01_3054:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351399 SCANS=29860 71.017601 71.0 89.019897 65.0 95.011101 33.0 101.024399 181.0 113.023399 105.0 119.033203 191.0 131.039703 51.0 143.031097 27.0 149.042801 22.0 161.042694 50.0 179.063904 74.0 337.016296 16.0 515.331787 17.0 516.657227 20.0 517.388184 15.0 518.383179 17.0 535.385315 69.0 536.399719 28.0 551.405212 15.0 695.428711 13.0 695.588318 10.0 696.510681 12.0 697.441284 999.0 698.441895 379.0 699.450378 19.0 700.41571 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351400 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 188.0896 Da; putative annotation: N/A; putative formula: C8H17N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:4356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351400 SCANS=29861 57.034401 75.0 59.013699 109.0 69.034599 73.0 72.993301 189.0 73.029503 357.0 75.008797 98.0 78.959198 162.0 79.957298 218.0 80.917 135.0 80.965202 379.0 83.013802 67.0 87.008904 105.0 87.045197 88.0 95.0504 65.0 96.960197 282.0 97.029701 82.0 99.009102 85.0 99.926102 131.0 101.024696 76.0 111.045197 64.0 113.060699 66.0 115.920799 94.0 116.928596 999.0 116.932899 67.0 121.0662 79.0 123.045403 86.0 125.024498 98.0 126.905197 246.0 127.040298 84.0 129.055893 83.0 137.060806 104.0 139.040298 68.0 149.060898 84.0 153.056396 60.0 167.071396 61.0 175.0755 65.0 181.087708 60.0 189.091995 63.0 205.087601 87.0 216.253998 130.0 216.266006 100.0 259.098206 69.0 405.194092 63.0 449.218689 73.0 479.228088 68.0 481.208893 81.0 525.157715 92.0 525.199097 288.0 525.232788 214.0 525.269775 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351401 PEPMASS=292.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 143.8995 Da; putative annotation: N/A; putative formula: O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351401 SCANS=29862 55.017899 18.0 59.009399 15.0 59.012798 232.0 71.012802 239.0 73.028397 110.0 83.012703 40.0 85.028503 117.0 87.007896 26.0 89.023399 999.0 90.026802 24.0 90.932701 30.0 97.028397 18.0 99.007797 16.0 100.039101 43.0 101.0233 235.0 106.927498 31.0 113.023399 112.0 115.0392 28.0 116.948601 40.0 119.034103 36.0 125.023399 30.0 128.034393 210.0 129.018906 39.0 129.037796 85.0 130.039093 83.0 130.049698 19.0 131.034103 64.0 131.0448 33.0 131.081802 24.0 132.943497 17.0 142.050003 36.0 143.033905 41.0 149.044098 41.0 154.049896 20.0 156.998596 20.0 158.958603 19.0 160.937607 41.0 170.044693 15.0 177.039902 24.0 191.056 15.0 200.056396 38.0 201.007294 21.0 201.059097 46.0 202.026993 24.0 202.060196 83.0 202.949402 16.0 203.022293 283.0 203.063904 45.0 292.094788 172.0 293.088989 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351402 PEPMASS=326.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 168.1613 Da; putative annotation: N/A; putative formula: C10H20N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW13_B1_NEG:scan:4918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351402 SCANS=29863 57.034801 68.0 59.013802 839.0 71.013901 59.0 72.267197 32.0 83.050102 129.0 92.050598 169.0 97.065804 65.0 102.948898 49.0 109.065697 84.0 111.081398 137.0 115.040199 330.0 121.629501 40.0 123.082298 40.0 125.096901 155.0 127.112396 77.0 129.091904 96.0 136.039001 45.0 137.096497 64.0 140.115204 36.0 141.127808 41.0 143.1082 78.0 157.086304 65.0 157.121902 59.0 158.082001 75.0 162.018906 52.0 167.106598 50.0 169.086899 107.0 169.121796 47.0 171.101898 73.0 172.096603 95.0 173.080002 41.0 179.144104 72.0 181.085999 131.0 185.136002 43.0 186.113495 51.0 187.096802 55.0 193.159897 299.0 201.113602 44.0 223.133102 159.0 237.142502 34.0 247.206802 121.0 255.215393 100.0 265.181091 39.0 265.21521 101.0 269.130493 52.0 283.191589 58.0 283.226288 57.0 291.194702 135.0 309.206512 999.0 310.211212 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351403 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 170.0735 Da; putative annotation: N/A; putative formula: C12H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351403 SCANS=29864 57.033501 162.0 59.012798 291.0 71.012604 157.0 72.992104 215.0 73.028503 999.0 75.007698 196.0 79.9562 273.0 80.964104 446.0 81.033501 134.0 85.028603 154.0 87.007698 195.0 87.044098 166.0 95.049103 181.0 97.028503 214.0 99.007698 199.0 99.044197 186.0 101.023399 169.0 107.0494 131.0 109.028397 170.0 111.007896 143.0 113.023697 173.0 113.059799 119.0 115.039299 156.0 115.9198 130.0 116.927101 209.0 121.064796 131.0 123.044502 167.0 125.023499 172.0 125.059601 134.0 127.0392 117.0 129.018204 112.0 135.080505 128.0 137.059799 159.0 139.039505 138.0 149.060104 135.0 151.039307 111.0 151.075607 141.0 153.054901 182.0 161.059799 151.0 163.075806 126.0 165.055298 115.0 179.071106 133.0 181.049896 114.0 187.075699 121.0 220.014893 210.0 227.107803 128.0 315.159088 109.0 359.150696 124.0 403.142212 110.0 511.172089 523.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351404 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351404 SCANS=29865 57.033501 287.0 59.012798 392.0 68.589302 58.0 69.0336 57.0 71.012604 128.0 72.991798 166.0 73.028503 210.0 75.0075 129.0 83.049004 187.0 84.757202 57.0 85.028198 164.0 87.002098 78.0 87.007698 999.0 87.043999 131.0 89.0233 116.0 95.048798 73.0 97.027901 135.0 97.064697 195.0 99.0438 232.0 109.064499 84.0 111.0438 126.0 111.0802 58.0 113.023003 71.0 113.059196 144.0 115.039101 108.0 123.0802 83.0 125.0597 129.0 127.039001 324.0 127.0756 84.0 129.054504 106.0 137.095901 60.0 139.039505 91.0 139.075607 76.0 141.055099 62.0 143.070694 200.0 145.049103 103.0 151.0755 54.0 153.055603 94.0 155.070496 87.0 159.065704 78.0 167.070206 62.0 185.080704 99.0 221.7995 65.0 221.824493 111.0 297.170013 54.0 299.150208 60.0 315.180786 62.0 359.088287 93.0 359.128815 332.0 359.179901 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351405 PEPMASS=407.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 241.1665 Da; putative annotation: N/A; putative formula: C13H23NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No5_EtOAc_71_1_746_sub:scan:4160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351405 SCANS=29866 51.691601 60.0 83.198196 63.0 103.018204 143.0 103.037003 67.0 104.048401 61.0 121.091202 52.0 122.095398 46.0 126.570198 60.0 127.144897 99.0 147.095398 46.0 148.082306 67.0 157.294296 50.0 170.9216 50.0 208.214798 45.0 209.885406 84.0 233.106598 55.0 235.029602 71.0 251.872604 80.0 270.00589 84.0 278.092102 44.0 287.574585 50.0 307.690094 57.0 319.13739 53.0 319.234009 55.0 321.140808 142.0 321.214996 46.0 337.342285 56.0 338.30719 44.0 343.47049 80.0 347.269501 49.0 363.187286 999.0 363.255615 198.0 363.301392 98.0 364.212799 172.0 364.270111 55.0 365.197815 57.0 381.213013 74.0 382.209686 71.0 407.263092 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351406 PEPMASS=609.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 268.1108 Da; putative annotation: N/A; putative formula: C10H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_18:scan:3437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351406 SCANS=29867 55.018002 241.0 57.033798 124.0 59.012901 321.0 71.013 137.0 72.992104 263.0 73.028503 999.0 75.007797 292.0 78.958 170.0 79.956398 696.0 80.964203 717.0 81.033699 214.0 83.012802 121.0 85.028603 213.0 87.007797 274.0 87.044197 207.0 95.049698 178.0 97.028801 255.0 97.999901 195.0 99.007698 312.0 99.0439 208.0 101.023499 273.0 107.0494 215.0 109.028603 175.0 109.065002 137.0 111.007797 125.0 111.044296 174.0 113.023697 181.0 113.059799 148.0 115.919998 157.0 116.927696 404.0 123.044899 139.0 125.023598 274.0 125.059601 171.0 126.904099 131.0 127.039001 169.0 129.018402 119.0 135.044403 191.0 137.059906 205.0 137.095901 131.0 139.039093 157.0 141.055893 132.0 151.0392 157.0 151.075699 138.0 153.055099 154.0 163.075897 166.0 217.087906 130.0 219.693604 557.0 219.720795 157.0 285.114197 120.0 609.192505 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351407 PEPMASS=623.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 460.1742 Da; putative annotation: N/A; putative formula: C25H32O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:3336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351407 SCANS=29868 55.017899 152.0 57.0336 172.0 59.012901 342.0 71.013298 137.0 72.992401 189.0 73.028503 999.0 75.007797 135.0 79.956299 503.0 80.964104 855.0 81.033699 133.0 83.012901 123.0 85.028702 166.0 87.007599 185.0 87.044403 136.0 95.0494 224.0 97.028198 249.0 97.999802 120.0 99.007797 261.0 99.044296 139.0 99.925201 181.0 101.023598 266.0 107.049004 131.0 109.028397 144.0 111.007698 149.0 111.044998 137.0 112.718903 110.0 113.023499 230.0 114.574203 111.0 115.919998 282.0 116.927803 383.0 123.044296 193.0 125.0233 261.0 125.060501 159.0 127.039001 121.0 137.060196 180.0 139.039902 225.0 145.051895 109.0 149.060898 113.0 153.055206 175.0 157.049896 140.0 160.841599 127.0 163.075699 109.0 165.054993 115.0 191.070099 171.0 219.103104 126.0 221.079697 122.0 226.071701 254.0 325.143005 115.0 591.215881 167.0 623.249573 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351408 PEPMASS=681.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 520.1682 Da; putative annotation: N/A; putative formula: C29H24N6O2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B4:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351408 SCANS=29869 51.175999 38.0 59.014099 110.0 71.014198 188.0 72.9935 61.0 73.0299 129.0 75.008904 101.0 85.029999 170.0 87.0093 181.0 89.024696 136.0 96.960403 54.0 98.025398 41.0 98.061897 55.0 100.040901 56.0 101.025002 207.0 113.024902 299.0 125.025803 44.0 126.0569 46.0 127.040901 85.0 128.034897 45.0 129.020096 139.0 131.036301 57.0 142.052399 68.0 154.089096 41.0 161.046402 104.0 168.786194 44.0 215.057602 44.0 221.067093 69.0 298.80069 47.0 383.120514 43.0 578.403381 40.0 681.208984 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351409 PEPMASS=959.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 748.8845 Da; putative annotation: N/A; putative formula: C26H11N11OS8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_4:scan:23217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351409 SCANS=29870 364.944885 164.0 765.880615 164.0 913.930603 835.0 914.968506 164.0 914.973328 655.0 914.987671 475.0 915.987793 999.0 922.848877 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351410 PEPMASS=583.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 340.1706 Da; putative annotation: N/A; putative formula: C20H25N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample14_1332_Pellet_1LNEG:scan:8234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351410 SCANS=29871 78.958 999.0 80.964104 224.0 96.968498 159.0 115.9198 94.0 152.994705 584.0 164.985992 100.0 168.899399 81.0 179.335098 76.0 194.914398 272.0 208.930801 405.0 210.909897 174.0 224.3909 85.0 225.007401 134.0 250.940994 179.0 255.233795 100.0 257.053406 88.0 280.952515 184.0 298.961914 471.0 302.787811 97.0 330.950287 93.0 463.155914 308.0 491.923492 92.0 537.192993 587.0 569.180115 199.0 583.311523 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351411 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 96.064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351411 SCANS=29872 59.302898 70.0 69.571602 152.0 69.575699 257.0 78.722504 78.0 93.033302 131.0 95.049301 125.0 96.777603 84.0 97.028397 166.0 111.0438 131.0 121.028397 98.0 123.043701 248.0 135.043793 397.0 136.941696 79.0 149.0242 90.0 150.029999 91.0 151.038803 674.0 173.060196 157.0 203.070297 100.0 215.071793 97.0 217.086502 295.0 225.379807 74.0 235.097794 137.0 245.082108 660.0 251.091507 187.0 256.838287 76.0 263.092285 999.0 280.713287 86.0 281.102814 237.0 295.082611 130.0 307.083496 432.0 307.113312 82.0 325.092804 647.0 325.128113 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351412 PEPMASS=327.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 160.1253 Da; putative annotation: N/A; putative formula: C12H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_22b_NEG:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351412 SCANS=29873 57.033699 49.0 59.012901 57.0 72.992203 24.0 73.028603 23.0 78.9179 105.0 79.956299 125.0 80.915703 79.0 80.964203 75.0 81.033798 24.0 81.9524 21.0 87.007797 25.0 94.980003 32.0 96.959297 39.0 97.028603 20.0 97.064796 315.0 99.044197 24.0 135.0811 25.0 137.096603 50.0 151.111893 22.0 156.996796 24.0 159.117294 62.0 161.096497 38.0 173.060196 25.0 183.011398 83.0 185.096695 156.0 197.027893 52.0 201.128098 572.0 202.100098 22.0 213.092194 52.0 215.1082 32.0 221.154297 28.0 225.128006 64.0 225.172195 21.0 225.194901 19.0 227.107101 67.0 239.035599 26.0 241.131104 23.0 241.159698 681.0 247.1353 22.0 251.165298 20.0 265.156006 22.0 265.183594 32.0 267.139191 140.0 268.147888 42.0 283.104004 101.0 283.170288 999.0 327.090912 220.0 327.128906 209.0 327.180603 72.0 327.220886 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351413 PEPMASS=724.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 563.2565 Da; putative annotation: N/A; putative formula: C29H43NO6P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_25_HILICneg:scan:11737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351413 SCANS=29874 59.014 124.0 71.014099 254.0 73.029701 182.0 78.783501 66.0 85.029999 111.0 99.046204 142.0 109.029404 140.0 115.0411 109.0 123.082397 92.0 125.025902 65.0 127.039902 145.0 131.035706 133.0 135.494995 66.0 140.072601 145.0 143.036102 142.0 145.050995 240.0 187.062103 86.0 205.074997 102.0 538.214417 271.0 620.254272 312.0 638.265381 530.0 646.273621 107.0 664.282227 999.0 665.295288 109.0 680.281921 301.0 682.295105 262.0 706.291626 183.0 724.311584 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351414 PEPMASS=271.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 116.0937 Da; putative annotation: N/A; putative formula: C5H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_9b_NEG:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351414 SCANS=29875 56.767502 11.0 57.0336 18.0 57.974602 34.0 59.012699 54.0 69.033501 14.0 73.028397 27.0 78.9179 14.0 78.957901 29.0 79.9562 78.0 80.915604 49.0 80.964104 35.0 85.065102 19.0 87.007896 42.0 95.049004 18.0 96.9589 15.0 97.057899 13.0 97.064796 168.0 97.999901 14.0 101.0597 14.0 113.095703 12.0 115.0755 41.0 141.127304 17.0 155.070694 77.0 163.112198 30.0 170.003494 78.0 183.011703 19.0 183.080704 18.0 184.020798 11.0 184.990494 27.0 185.117798 19.0 186.998199 16.0 188.927399 11.0 191.072205 12.0 201.993301 22.0 204.989105 14.0 209.154602 35.0 218.723404 49.0 227.074402 999.0 227.103104 21.0 227.143707 11.0 227.164398 32.0 228.008896 20.0 243.160294 26.0 253.144699 13.0 270.851288 30.0 271.029388 21.0 271.065186 460.0 271.100586 64.0 271.155396 119.0 271.190796 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351415 PEPMASS=733.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 392.1855 Da; putative annotation: N/A; putative formula: C14H30N6O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:6764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351415 SCANS=29876 53.4958 49.0 59.012299 999.0 70.083 56.0 71.012199 289.0 73.027802 173.0 78.416901 55.0 83.012398 123.0 85.027702 69.0 92.111603 113.0 101.023102 314.0 113.022903 79.0 119.0336 68.0 152.604904 67.0 158.354294 62.0 166.591202 66.0 277.164886 102.0 299.881104 68.0 343.13501 74.0 345.011108 78.0 362.9133 61.0 391.17981 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351416 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 55.0187 Da; putative annotation: N/A; putative formula: CHN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351416 SCANS=29877 41.000401 352.0 41.994499 352.0 42.9958 100.0 44.9981 100.0 56.9786 100.0 59.013199 117.0 61.9907 100.0 65.002998 117.0 65.998299 234.0 66.290901 100.0 67.013702 117.0 68.994301 100.0 69.735298 100.0 71.013298 100.0 78.955002 234.0 79.9534 234.0 80.7584 100.0 80.958099 586.0 87.038002 234.0 91.053497 100.0 93.068001 586.0 94.023598 117.0 95.047096 586.0 95.946701 100.0 96.954201 234.0 98.951599 100.0 101.055496 100.0 102.1278 100.0 107.008003 100.0 108.019302 117.0 109.025101 352.0 111.007797 100.0 119.041901 100.0 120.658997 100.0 121.0298 469.0 122.032204 117.0 122.530998 100.0 135.047501 117.0 136.020996 100.0 137.052307 793.0 140.053101 100.0 145.171799 100.0 151.031204 100.0 165.043503 100.0 166.052505 100.0 180.046799 117.0 181.068497 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351417 PEPMASS=607.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 266.1524 Da; putative annotation: N/A; putative formula: C16H26O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351417 SCANS=29878 59.012299 763.0 61.986801 89.0 71.012398 852.0 72.991402 297.0 73.027901 230.0 78.957603 111.0 83.012199 100.0 83.048698 114.0 85.028198 507.0 87.007301 450.0 89.023003 549.0 99.007301 228.0 99.043198 113.0 101.023003 671.0 101.059402 838.0 103.038696 397.0 113.023003 814.0 119.033798 105.0 123.043602 246.0 125.023102 184.0 125.059799 141.0 131.033707 108.0 143.033798 169.0 149.042999 90.0 151.037994 82.0 153.054199 193.0 161.044693 185.0 164.622406 85.0 169.0504 85.0 197.0448 106.0 223.095703 387.0 233.065796 101.0 235.133499 118.0 239.056107 131.0 247.094894 707.0 263.091187 127.0 265.1427 91.0 269.139099 102.0 299.163513 409.0 315.15799 129.0 348.487396 81.0 354.727386 93.0 379.174713 193.0 461.221985 511.0 467.231995 153.0 477.213715 228.0 499.219391 999.0 511.217407 840.0 531.245422 119.0 543.246826 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351418 PEPMASS=335.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 98.0371 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351418 SCANS=29879 53.2771 58.0 57.0336 134.0 59.012901 287.0 62.362801 77.0 65.222702 68.0 69.033501 99.0 71.012901 292.0 72.006897 68.0 72.992203 132.0 73.028702 191.0 74.275299 76.0 75.007698 96.0 82.7817 70.0 83.012802 166.0 83.049004 86.0 85.028503 780.0 87.007797 999.0 95.013 98.0 95.049004 70.0 97.028702 135.0 98.549698 76.0 99.043999 136.0 101.023598 217.0 107.602798 81.0 109.028702 75.0 109.065697 79.0 111.0438 87.0 111.848999 75.0 112.015701 105.0 113.023399 417.0 115.040199 102.0 127.9842 72.0 129.0186 96.0 139.901306 78.0 143.034393 80.0 152.381897 69.0 159.051407 74.0 159.066605 80.0 162.838501 115.0 167.034805 99.0 226.202393 143.0 265.0495 106.0 278.125214 77.0 291.102905 92.0 335.092285 265.0 335.129211 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351419 PEPMASS=625.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 446.2152 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:10283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351419 SCANS=29880 52.441502 44.0 52.6189 39.0 53.251499 40.0 53.715099 42.0 54.5844 39.0 57.333199 47.0 59.013199 252.0 60.262699 49.0 65.459602 45.0 71.013298 153.0 74.691399 46.0 79.860001 45.0 89.024002 230.0 95.686897 47.0 101.0242 237.0 112.985397 74.0 113.024399 86.0 119.034897 72.0 125.024399 86.0 130.663498 45.0 132.841202 50.0 133.724701 48.0 138.649902 55.0 138.655304 50.0 161.045502 102.0 165.128403 221.0 169.014297 160.0 169.077194 51.0 174.000198 54.0 178.682602 56.0 182.025208 52.0 183.138794 999.0 184.142197 122.0 201.201202 61.0 206.147598 49.0 227.128601 317.0 268.76889 50.0 291.014404 96.0 311.12851 87.0 343.212891 94.0 476.864899 58.0 504.184906 53.0 504.222198 58.0 532.992676 63.0 625.270996 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351420 PEPMASS=303.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 108.0212 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351420 SCANS=29881 59.012798 978.0 71.012802 473.0 78.957901 83.0 85.028503 97.0 87.007599 89.0 89.0177 90.0 89.023499 999.0 96.959 65.0 97.003403 233.0 97.028297 71.0 99.007401 98.0 101.023499 229.0 109.040001 64.0 113.023399 116.0 121.039703 261.0 123.055298 722.0 124.990402 96.0 128.034805 299.0 129.003296 120.0 129.018707 75.0 135.055496 132.0 141.019302 72.0 141.029404 340.0 144.998703 73.0 152.034393 202.0 153.037994 172.0 165.066101 411.0 171.014404 79.0 177.066101 265.0 182.0457 241.0 183.014801 264.0 183.048401 422.0 185.030396 79.0 187.967499 61.0 195.048599 74.0 195.076004 62.0 199.009094 148.0 213.025894 97.0 213.057098 64.0 213.087799 209.0 215.102997 69.0 225.025299 71.0 225.087296 103.0 243.036606 89.0 243.070801 100.0 243.098999 67.0 257.017303 140.0 303.036285 215.0 303.08429 87.0 303.122192 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351421 PEPMASS=699.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 34.2031 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:12414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351421 SCANS=29882 51.213902 108.0 57.605999 122.0 59.013199 823.0 67.709999 104.0 71.011803 107.0 71.013298 982.0 73.028999 312.0 82.242104 129.0 83.013298 168.0 85.029198 499.0 86.279999 140.0 89.024002 576.0 89.417297 108.0 99.008598 162.0 99.494698 126.0 101.024399 999.0 101.422997 114.0 109.174797 146.0 111.008904 124.0 112.985703 204.0 113.024597 843.0 119.035004 166.0 123.257103 120.0 131.616592 134.0 139.383698 142.0 139.447403 135.0 141.431107 131.0 156.781799 147.0 171.1035 144.0 181.695496 129.0 228.591995 133.0 262.942291 138.0 263.783295 139.0 315.051514 140.0 320.170013 138.0 380.021301 151.0 466.776703 150.0 561.260986 144.0 605.640076 148.0 653.413025 282.0 654.406982 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351422 PEPMASS=529.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 188.0526 Da; putative annotation: N/A; putative formula: C9H8N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351422 SCANS=29883 53.6632 56.0 59.012402 129.0 59.641998 53.0 62.562 58.0 70.678596 61.0 71.012299 144.0 71.297096 68.0 83.602203 62.0 85.027901 95.0 85.492599 64.0 89.022797 125.0 96.958702 486.0 97.6716 65.0 101.023102 151.0 113.023102 265.0 115.019302 69.0 125.0233 88.0 157.029694 89.0 169.031097 128.0 179.054001 81.0 186.928299 999.0 187.041397 146.0 188.8508 71.0 191.554199 72.0 202.066406 68.0 426.921387 74.0 529.161011 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351423 PEPMASS=967.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 774.4248 Da; putative annotation: N/A; putative formula: C33H54N14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351423 SCANS=29884 70.982201 17.0 71.013901 372.0 71.044701 13.0 72.960098 29.0 72.993202 713.0 73.0252 17.0 73.027298 12.0 73.029503 48.0 75.008797 70.0 83.013901 66.0 85.029602 280.0 87.008797 75.0 89.024597 92.0 95.014 60.0 99.008904 380.0 101.024597 56.0 103.003799 27.0 103.040298 52.0 111.009102 24.0 112.016899 25.0 112.960999 20.0 113.024597 690.0 113.086403 18.0 115.003899 56.0 115.040298 25.0 119.0354 21.0 131.035095 46.0 133.014496 120.0 139.003906 14.0 143.035294 16.0 157.014404 83.0 159.030197 20.0 163.0616 38.0 175.025101 86.0 179.035599 12.0 218.073898 30.0 233.067307 15.0 259.083008 18.0 321.083313 312.0 339.093903 230.0 381.104095 51.0 407.121613 17.0 409.098785 15.0 435.115601 86.0 453.127014 16.0 469.331909 16.0 497.115204 434.0 583.366028 12.0 627.354797 12.0 967.460327 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351424 PEPMASS=821.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 642.4012 Da; putative annotation: N/A; putative formula: C29H50N14OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:3911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351424 SCANS=29885 59.012798 377.0 61.987301 93.0 62.608501 39.0 62.828899 35.0 70.938103 38.0 71.012802 200.0 80.915901 35.0 80.964104 59.0 82.519402 35.0 85.028603 54.0 87.007797 84.0 89.023399 269.0 97.028503 50.0 99.007797 75.0 101.0233 326.0 102.622704 36.0 112.984703 54.0 113.023399 161.0 116.927696 56.0 119.033897 120.0 123.080597 100.0 125.023804 59.0 131.033905 38.0 141.091293 999.0 142.094803 52.0 143.033997 46.0 161.045105 59.0 167.070404 42.0 179.055496 39.0 183.101898 48.0 185.081299 237.0 186.113007 83.0 187.097305 330.0 205.207794 39.0 225.007904 65.0 235.082397 71.0 253.092804 50.0 255.232895 557.0 256.236603 75.0 267.080597 37.0 269.212402 93.0 303.498688 90.0 311.169312 175.0 312.173615 50.0 397.135986 132.0 409.523895 40.0 415.147705 62.0 735.787781 40.0 800.462402 37.0 821.453918 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351425 PEPMASS=223.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 46.028 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351425 SCANS=29886 55.018799 24.0 57.034401 39.0 59.013699 146.0 61.020401 59.0 71.013702 153.0 72.992996 32.0 73.029198 11.0 74.023804 43.0 75.008598 46.0 83.013901 22.0 85.029404 62.0 87.008698 999.0 87.011703 21.0 89.024399 51.0 92.034401 25.0 99.008698 96.0 101.024399 15.0 103.003799 18.0 105.037804 30.0 108.710701 10.0 111.008598 11.0 113.024399 37.0 117.019302 20.0 121.842201 10.0 129.014206 16.0 129.019394 274.0 131.034897 20.0 141.019394 18.0 147.029907 65.0 159.029907 31.0 173.496902 29.0 177.040497 173.0 187.091904 456.0 201.171005 11.0 202.078796 339.0 223.047104 15.0 223.068695 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351426 PEPMASS=234.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 90.9899 Da; putative annotation: N/A; putative formula: CHNO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Mock_48hr_4_PLipid_007_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351426 SCANS=29887 143.990494 111.0 153.997406 474.0 174.978897 199.0 189.161301 337.0 190.973999 999.0 203.172897 419.0 216.152802 311.0 217.194702 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351427 PEPMASS=279.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 130.0629 Da; putative annotation: N/A; putative formula: C6H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:6956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351427 SCANS=29888 51.161598 56.0 53.154598 54.0 59.012901 418.0 59.398201 59.0 59.5737 59.0 66.131104 51.0 67.882103 63.0 68.242798 70.0 71.0131 183.0 73.991699 64.0 74.485603 57.0 77.6092 62.0 78.916 62.0 80.157303 59.0 85.028999 273.0 85.058403 64.0 89.023903 281.0 98.024399 225.0 100.474098 73.0 101.060501 999.0 102.063904 80.0 104.533699 65.0 113.0243 322.0 115.076302 410.0 115.597603 77.0 119.049797 94.0 122.024696 152.0 131.034805 185.0 140.455704 76.0 143.071304 259.0 148.720703 76.0 180.066498 225.0 183.029694 79.0 184.599197 78.0 193.923203 95.0 205.014008 129.0 206.856598 64.0 220.841202 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351428 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C3:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351428 SCANS=29889 51.8722 55.0 55.922199 67.0 59.013199 999.0 66.955597 85.0 71.013397 123.0 72.992401 78.0 74.666603 71.0 75.008202 609.0 83.049301 71.0 85.029198 170.0 87.0448 337.0 99.009003 118.0 125.097099 262.0 141.092606 96.0 173.082504 96.0 175.912796 78.0 187.097794 552.0 201.1138 140.0 245.051804 221.0 245.102493 234.0 245.140594 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351429 PEPMASS=246.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 67.8833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E11:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351429 SCANS=29890 57.033901 103.0 59.013302 473.0 71.013397 899.0 72.992599 234.0 73.029099 129.0 75.008301 248.0 78.958702 130.0 81.034302 94.0 83.050102 113.0 84.990402 716.0 85.029404 304.0 87.0084 231.0 87.044998 109.0 89.024002 290.0 90.933296 142.0 91.916496 71.0 96.959999 118.0 96.969498 999.0 97.029297 272.0 99.008698 123.0 99.045197 183.0 101.0243 324.0 105.019501 99.0 106.928299 192.0 111.045403 182.0 113.024696 403.0 113.061096 107.0 115.040298 110.0 119.034798 127.0 123.045601 138.0 125.024696 82.0 125.061096 303.0 127.001602 609.0 130.964905 114.0 131.035294 190.0 137.061005 76.0 139.001602 443.0 141.056107 118.0 141.092102 73.0 143.071304 94.0 155.035202 122.0 160.938705 74.0 175.097702 144.0 179.056793 122.0 185.0457 99.0 185.082397 99.0 211.082703 123.0 229.071106 91.0 247.045502 171.0 247.083099 644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351430 PEPMASS=402.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 61.0211 Da; putative annotation: N/A; putative formula: H4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000799:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351430 SCANS=29891 59.012402 104.0 60.015701 11.0 71.012398 44.0 87.0075 10.0 89.022903 136.0 90.026299 41.0 101.023102 43.0 102.026199 17.0 113.023399 35.0 114.026604 17.0 119.033501 73.0 120.037003 28.0 131.0336 13.0 143.033997 27.0 144.037094 18.0 161.044907 40.0 162.047897 29.0 179.055695 186.0 180.058701 141.0 280.226013 11.0 281.248291 11.0 341.108307 166.0 342.111511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351431 PEPMASS=201.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 38.0188 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351431 SCANS=29892 57.034199 189.0 59.0135 999.0 69.034401 155.0 71.013702 259.0 71.050003 258.0 72.993103 62.0 73.029503 163.0 79.957397 46.0 80.965202 49.0 81.034599 47.0 83.050201 118.0 85.029602 300.0 85.066002 65.0 86.024902 169.0 87.008904 430.0 87.045403 170.0 94.981003 41.0 95.050499 50.0 97.029602 97.0 97.066299 792.0 99.045601 145.0 101.024696 130.0 101.060997 49.0 103.004097 122.0 111.081398 121.0 112.040298 64.0 112.940002 40.0 113.060898 134.0 115.039803 338.0 115.076302 353.0 121.065498 53.0 121.087799 39.0 123.044998 51.0 123.0812 137.0 125.060402 170.0 129.055496 152.0 129.103104 122.0 130.086807 178.0 137.060196 438.0 138.063797 65.0 139.076096 287.0 139.111893 40.0 141.055298 183.0 145.049194 50.0 156.102493 317.0 157.086502 159.0 159.065506 122.0 185.0448 48.0 185.080902 136.0 201.076096 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351432 PEPMASS=343.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 210.0901 Da; putative annotation: N/A; putative formula: C12H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B0:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351432 SCANS=29893 57.034801 84.0 59.014099 143.0 71.050598 68.0 72.993301 97.0 73.029701 96.0 83.050499 666.0 85.0298 61.0 87.009003 136.0 87.045303 72.0 99.045403 57.0 102.056503 91.0 109.066597 48.0 113.024696 48.0 113.061302 48.0 115.040703 63.0 123.082603 55.0 125.061302 58.0 126.056801 80.0 127.040604 117.0 130.088196 69.0 137.061493 53.0 137.097794 56.0 139.076797 55.0 149.097504 67.0 151.077103 52.0 153.092896 53.0 165.093201 53.0 175.113297 104.0 179.108597 51.0 193.124207 224.0 195.103897 49.0 209.119003 52.0 211.1353 94.0 219.103302 63.0 219.140106 49.0 237.114197 242.0 237.149994 89.0 240.125198 148.0 255.124893 179.0 255.161301 49.0 263.092499 48.0 281.103699 224.0 281.140411 162.0 299.114197 263.0 299.150299 187.0 325.093689 286.0 325.131592 117.0 343.102692 952.0 343.140594 925.0 343.188293 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351433 PEPMASS=413.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 207.0386 Da; putative annotation: N/A; putative formula: C7H13NO2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351433 SCANS=29894 147.026993 18.0 161.046799 19.0 162.056503 355.0 163.064499 59.0 188.042603 115.0 206.045593 999.0 207.0495 45.0 251.119202 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351434 PEPMASS=539.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 413.2204 Da; putative annotation: N/A; putative formula: C24H31NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351434 SCANS=29895 95.013603 60.0 99.009903 146.0 101.024597 135.0 102.0261 88.0 103.027901 73.0 113.025703 84.0 126.029701 89.0 127.001503 54.0 161.043793 31.0 162.982407 64.0 222.639801 33.0 224.472595 30.0 248.974106 57.0 251.078995 68.0 258.983185 39.0 259.085388 58.0 262.108704 81.0 264.075409 44.0 265.026001 50.0 268.040192 61.0 284.935791 41.0 288.90271 50.0 321.190002 82.0 363.202515 91.0 377.179199 53.0 401.891388 42.0 402.875702 55.0 405.144989 48.0 406.067993 38.0 435.222992 222.0 447.156006 62.0 450.25769 47.0 452.394409 31.0 453.181885 77.0 453.233002 228.0 454.239685 143.0 457.166901 48.0 464.1586 35.0 494.930298 30.0 495.245789 999.0 495.385895 47.0 496.250305 326.0 496.577393 31.0 496.647003 44.0 496.818604 33.0 497.252014 63.0 498.637299 34.0 499.176788 37.0 538.096191 38.0 538.574524 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351435 PEPMASS=324.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 175.0638 Da; putative annotation: N/A; putative formula: C10H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351435 SCANS=29896 57.033699 93.0 59.012798 999.0 60.016102 199.0 61.987202 293.0 71.012802 598.0 72.016197 206.0 85.028702 113.0 89.0233 943.0 90.026497 302.0 99.924599 312.0 100.932503 179.0 101.023598 562.0 102.026398 186.0 111.030998 146.0 113.023804 441.0 114.026604 85.0 115.919601 418.0 116.070503 150.0 116.927399 209.0 119.033997 538.0 120.036903 239.0 128.033905 127.0 146.059998 167.0 164.070297 367.0 169.074295 280.0 174.955505 94.0 177.019608 119.0 178.050903 115.0 180.065704 264.0 192.065796 152.0 194.081497 100.0 202.086197 138.0 204.029297 86.0 208.096298 328.0 209.949402 120.0 217.990402 110.0 221.444504 125.0 222.077606 106.0 235.017593 81.0 238.071701 252.0 258.524292 82.0 259.966187 293.0 261.980591 298.0 277.976898 175.0 280.11911 151.0 305.969696 231.0 306.09729 104.0 323.983185 572.0 324.100708 922.0 324.138794 806.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351436 PEPMASS=285.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 152.0952 Da; putative annotation: N/A; putative formula: C8H12N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351436 SCANS=29897 55.916 46.0 59.012901 61.0 61.987499 117.0 77.464104 45.0 84.391296 37.0 85.028397 56.0 87.008102 75.0 90.723198 45.0 97.003403 96.0 98.024101 51.0 99.924896 53.0 100.039398 167.0 113.070702 40.0 114.055099 106.0 115.920303 70.0 128.034698 289.0 130.086395 999.0 141.653397 46.0 149.972595 43.0 151.076294 55.0 153.066406 182.0 155.082001 59.0 155.117798 92.0 156.065994 250.0 159.499603 43.0 169.097702 77.0 179.070908 56.0 183.076401 47.0 193.099197 52.0 197.045105 351.0 197.078995 47.0 199.108597 161.0 213.124695 101.0 223.108597 145.0 241.1194 353.0 241.155396 49.0 267.052399 50.0 267.098999 394.0 267.134705 122.0 285.068909 76.0 285.109314 489.0 285.145386 211.0 285.175201 98.0 285.206787 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351437 PEPMASS=401.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 238.1205 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351437 SCANS=29898 57.033501 568.0 59.012798 999.0 71.012703 255.0 72.991997 169.0 73.028397 375.0 75.007797 188.0 78.917999 149.0 80.916 109.0 83.049301 203.0 85.028503 191.0 87.007599 860.0 87.0439 199.0 89.023399 140.0 95.049797 90.0 97.028099 88.0 97.064796 414.0 99.044098 356.0 99.680496 100.0 101.023399 113.0 111.044296 165.0 111.0802 180.0 113.0597 249.0 115.038902 123.0 121.065102 92.0 125.059601 128.0 127.039497 143.0 127.075203 135.0 129.018204 109.0 129.054993 252.0 137.059692 123.0 139.075104 156.0 143.070496 178.0 145.049194 104.0 155.107193 97.0 157.085602 99.0 185.082306 91.0 197.117493 91.0 221.1595 381.0 303.159088 102.0 401.172089 152.0 401.217712 348.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351438 PEPMASS=219.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Isocitric acid lactone (delta mass: 46.042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_11_T10_NEG:scan:3501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351438 SCANS=29899 72.990898 49.0 72.991501 158.0 72.992104 279.0 72.992699 376.0 72.993301 306.0 72.993896 181.0 72.994499 65.0 83.012802 31.0 83.013496 42.0 83.014198 42.0 83.0149 30.0 85.028503 38.0 85.029297 44.0 85.029999 37.0 87.006798 51.0 87.007599 100.0 87.0084 149.0 87.009102 138.0 87.009903 87.0 87.010696 39.0 111.004898 92.0 111.005997 326.0 111.007202 656.0 111.008301 999.0 111.009399 963.0 111.010498 609.0 111.011597 281.0 111.012703 74.0 129.018097 34.0 129.019501 35.0 129.020905 26.0 131.044403 28.0 131.045807 37.0 131.047195 35.0 154.994507 36.0 154.996307 72.0 154.998093 109.0 155.0 101.0 155.001801 62.0 155.003601 26.0 157.047699 32.0 157.049606 46.0 157.051498 47.0 157.053299 35.0 173.006302 46.0 173.008408 76.0 173.010605 79.0 173.012695 51.0 219.174896 31.0 219.177994 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351439 PEPMASS=363.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 195.0419 Da; putative annotation: N/A; putative formula: C3H9N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F7:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351439 SCANS=29900 54.269501 139.0 55.778999 141.0 56.588799 140.0 58.920898 157.0 64.108101 154.0 73.878098 166.0 76.235199 156.0 82.1436 154.0 106.662498 157.0 115.299202 181.0 116.3591 190.0 124.016899 334.0 139.040604 372.0 140.012497 183.0 194.028305 175.0 194.3638 200.0 225.097794 174.0 280.804413 166.0 318.072815 201.0 333.097412 999.0 338.272003 177.0 357.806396 175.0 363.109192 295.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351440 PEPMASS=398.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 64.9822 Da; putative annotation: N/A; putative formula: C3NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351440 SCANS=29901 41.998798 707.0 49.466 127.0 71.330002 102.0 74.007004 478.0 91.055801 130.0 91.1875 124.0 94.068001 202.0 96.889603 205.0 96.967903 168.0 98.980598 155.0 104.9487 164.0 107.062401 183.0 113.071503 158.0 116.928299 127.0 121.031898 149.0 122.976601 171.0 149.037994 109.0 156.075394 152.0 180.029907 127.0 186.051193 161.0 187.043701 140.0 192.050705 999.0 193.052795 121.0 199.181198 105.0 222.071594 105.0 223.061707 180.0 227.006104 127.0 227.114197 158.0 244.1194 133.0 246.022293 161.0 255.115906 593.0 256.122986 208.0 257.039703 130.0 258.03949 127.0 260.095795 105.0 273.957611 143.0 281.055786 155.0 289.102203 341.0 311.081696 183.0 312.089691 102.0 313.073395 158.0 330.005188 199.0 333.090607 152.0 354.093506 217.0 355.077393 143.0 396.136108 177.0 397.073212 137.0 397.177887 140.0 397.227295 133.0 398.076599 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351441 PEPMASS=262.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydrosorbitol (delta mass: 99.0038 Da; putative annotation: N/A; putative formula: C2HN3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B5_Hilic_neg:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351441 SCANS=29902 61.9874 520.0 65.014603 79.0 65.998299 336.0 69.006897 65.0 72.008102 125.0 83.0233 103.0 93.035301 109.0 94.031097 86.0 95.0252 72.0 97.003197 87.0 106.015999 71.0 106.040199 132.0 107.049896 127.0 108.016998 66.0 109.043198 72.0 110.025398 62.0 117.0411 64.0 119.023499 188.0 119.048103 396.0 120.051102 86.0 121.037697 49.0 122.029099 54.0 122.043098 54.0 123.023201 104.0 123.066597 142.0 134.061493 80.0 135.020294 80.0 135.054398 57.0 136.026199 172.0 136.049301 63.0 137.039597 150.0 139.044296 58.0 145.0466 130.0 148.049393 48.0 149.008194 72.0 149.045303 132.0 150.030106 54.0 150.037704 72.0 162.029694 125.0 162.055206 63.0 162.068405 56.0 163.037399 999.0 164.045303 50.0 165.032303 70.0 166.066895 51.0 180.065704 837.0 189.046402 54.0 190.025894 54.0 202.047501 238.0 234.065903 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351442 PEPMASS=202.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 25.9875 Da; putative annotation: N/A; putative formula: H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351442 SCANS=29903 52.8181 53.0 68.0131 125.0 78.957901 241.0 90.285599 60.0 96.967796 65.0 100.512299 51.0 109.039902 111.0 110.023697 101.0 136.050995 288.0 137.034805 546.0 143.059296 55.0 148.790497 52.0 153.029495 59.0 153.147507 53.0 208.014297 71.0 208.036102 999.0 224.571701 85.0 267.433685 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351443 PEPMASS=579.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 416.1465 Da; putative annotation: N/A; putative formula: C16H25N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A7:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351443 SCANS=29904 53.756199 60.0 57.199299 58.0 59.0131 801.0 59.021599 64.0 66.674797 58.0 67.040802 69.0 71.0131 498.0 83.013702 82.0 85.029297 99.0 87.008499 112.0 89.024002 773.0 90.633202 63.0 91.551804 58.0 101.024101 415.0 113.024597 254.0 119.034897 181.0 134.773102 76.0 139.004196 186.0 139.040405 65.0 145.051102 89.0 153.019897 267.0 154.0271 631.0 159.142105 71.0 163.952499 69.0 168.043396 250.0 169.0504 999.0 169.063004 68.0 201.057495 81.0 214.065002 78.0 216.079895 136.0 247.098404 104.0 306.285187 71.0 409.151215 175.0 421.700592 80.0 517.971191 83.0 551.20459 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351444 PEPMASS=346.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 171.9647 Da; putative annotation: N/A; putative formula: C5O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351444 SCANS=29905 55.021099 33.0 59.013401 68.0 63.007801 34.0 63.455898 36.0 71.013603 53.0 75.008499 110.0 76.1063 42.0 80.6194 39.0 85.029297 192.0 93.034302 94.0 95.014 49.0 99.008598 74.0 113.0243 571.0 117.019501 44.0 151.677399 39.0 171.066101 140.0 171.1026 118.0 172.991196 999.0 175.024902 117.0 185.026993 39.0 193.035294 52.0 267.088013 105.0 312.809906 43.0 347.04541 215.0 347.094696 53.0 347.133789 149.0 347.171997 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351445 PEPMASS=333.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 108.0687 Da; putative annotation: N/A; putative formula: C6H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_blk_extraction_06:scan:3926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351445 SCANS=29906 65.013199 154.0 66.008301 329.0 82.039597 109.0 106.039803 999.0 107.0354 260.0 107.042999 145.0 121.050903 96.0 131.035294 182.0 172.087601 114.0 198.078903 111.0 214.085403 124.0 219.447205 83.0 225.090897 96.0 240.101807 113.0 248.967697 85.0 266.989594 84.0 276.455597 107.0 306.125885 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351446 PEPMASS=731.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 390.1293 Da; putative annotation: N/A; putative formula: C13H27O11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_GA8_01_8205:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351446 SCANS=29907 99.1511 39.0 101.018501 38.0 111.041496 110.0 113.0243 54.0 119.037903 100.0 131.0495 109.0 133.063202 69.0 135.043503 66.0 137.056305 74.0 139.036301 86.0 143.037903 100.0 149.039307 108.0 152.714905 30.0 158.662704 103.0 161.045593 999.0 165.052902 423.0 166.060394 93.0 167.038101 81.0 177.057205 541.0 179.055603 558.0 183.067596 127.0 192.026794 92.0 205.050003 121.0 221.069702 176.0 249.094193 67.0 251.052399 58.0 258.047913 78.0 263.080994 477.0 287.081604 113.0 317.112305 69.0 323.10611 147.0 327.10791 54.0 341.106689 136.0 345.117493 91.0 387.138306 34.0 400.105286 78.0 409.147186 153.0 449.140503 101.0 471.151489 171.0 489.151794 70.0 507.176392 264.0 568.247192 64.0 600.933228 36.0 685.209473 80.0 685.257812 119.0 731.250916 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351447 PEPMASS=1115.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LSTa (delta mass: 118.4148 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SFG-WM_n:scan:4798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351447 SCANS=29908 87.007797 684.0 113.0243 72.0 117.402496 69.0 126.055 101.0 142.050797 91.0 290.087585 999.0 305.037811 207.0 496.515991 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351448 PEPMASS=683.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 504.4456 Da; putative annotation: N/A; putative formula: C33H61OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091884:EO0323_3c:scan:5188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351448 SCANS=29909 59.0126 230.0 64.5933 28.0 69.065102 32.0 71.012604 229.0 73.028297 50.0 78.957703 121.0 80.963997 49.0 83.012398 34.0 89.023102 217.0 92.7369 33.0 97.028198 29.0 101.023102 158.0 110.0233 26.0 112.039001 37.0 113.023003 127.0 116.038902 27.0 119.033501 74.0 125.095901 130.0 126.0989 54.0 127.309502 29.0 142.049393 37.0 152.994507 30.0 153.446899 27.0 154.0495 167.0 160.653397 26.0 161.044098 73.0 166.049698 32.0 171.101593 60.0 179.054398 39.0 187.096298 73.0 216.632507 52.0 226.820496 27.0 241.957001 31.0 255.231506 51.0 283.263 52.0 284.2659 41.0 284.578094 29.0 333.208801 52.0 335.330597 45.0 345.296509 30.0 350.235504 999.0 350.259888 62.0 351.239288 139.0 364.121704 40.0 376.214691 60.0 424.144287 48.0 436.377197 101.0 525.268982 32.0 669.148804 35.0 683.501709 684.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351449 PEPMASS=491.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 328.2405 Da; putative annotation: N/A; putative formula: C22H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351449 SCANS=29910 57.033901 78.0 59.013199 582.0 61.987701 49.0 69.033997 84.0 71.013298 213.0 73.028999 118.0 78.958504 44.0 83.049896 45.0 85.029198 64.0 95.050102 512.0 97.029404 184.0 107.044701 206.0 109.057503 76.0 119.034698 46.0 121.014 38.0 121.0504 65.0 123.029503 48.0 123.066002 35.0 125.045799 77.0 133.051193 41.0 135.030396 52.0 137.046707 133.0 139.062103 52.0 149.048096 34.0 152.982697 35.0 161.048294 222.0 163.063705 65.0 171.070099 34.0 173.0867 39.0 175.065704 107.0 187.066696 32.0 199.067703 31.0 207.168503 46.0 209.089401 48.0 215.064407 57.0 217.081497 40.0 237.181305 52.0 243.136795 31.0 259.206696 60.0 287.202087 33.0 311.237396 47.0 317.212097 999.0 318.21579 115.0 335.223785 53.0 341.248291 93.0 383.258087 64.0 437.269501 82.0 455.279388 165.0 456.283508 35.0 491.300903 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351450 PEPMASS=353.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Piperolactam B (delta mass: 59.0231 Da; putative annotation: N/A; putative formula: C2H5NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Da.gl._1-E,6_01_16859:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351450 SCANS=29911 62.441502 107.0 80.036797 115.0 100.2845 98.0 117.569702 92.0 149.781097 107.0 152.285995 127.0 166.060501 133.0 172.092606 147.0 176.034698 133.0 180.061996 162.0 187.065399 130.0 193.085205 92.0 203.071594 133.0 205.043594 136.0 207.064804 124.0 208.042297 92.0 211.723297 90.0 217.168594 115.0 219.124496 101.0 219.641907 92.0 221.122192 173.0 223.033203 118.0 223.087799 98.0 227.039795 92.0 230.968399 92.0 235.078598 110.0 239.978104 121.0 243.110199 98.0 250.075806 124.0 251.061905 165.0 252.046799 505.0 255.038696 107.0 262.019104 121.0 262.064789 136.0 263.065094 208.0 265.124695 98.0 270.183411 110.0 279.064514 479.0 282.087891 107.0 294.068298 95.0 295.066101 341.0 307.066803 381.0 309.161011 136.0 322.090698 211.0 323.056702 999.0 324.065186 90.0 338.081207 269.0 351.22229 139.0 352.211792 170.0 353.220398 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351451 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamyltyrosine (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351451 SCANS=29912 50.4193 63.0 66.300697 51.0 78.571602 69.0 94.229401 74.0 127.050598 183.0 128.034302 551.0 163.039993 103.0 167.044998 75.0 170.045593 92.0 180.065994 999.0 273.09079 72.0 291.098694 133.0 333.108093 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351452 PEPMASS=323.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351452 SCANS=29913 59.013 148.0 71.012901 194.0 72.992104 230.0 73.028702 101.0 75.007797 714.0 83.0131 125.0 83.049103 49.0 85.028603 140.0 87.007797 274.0 97.028198 55.0 99.007797 97.0 99.044296 74.0 100.0392 72.0 101.0233 231.0 110.024002 71.0 111.008003 83.0 111.044701 66.0 113.023804 167.0 117.017998 60.0 122.060402 129.0 125.024002 48.0 127.039101 64.0 129.018799 177.0 131.034302 113.0 137.023697 50.0 138.055801 56.0 139.039307 949.0 139.0513 53.0 143.0345 120.0 150.091995 98.0 151.087402 48.0 156.066299 89.0 165.067001 83.0 171.065598 56.0 190.123505 139.0 191.069504 55.0 192.063705 50.0 218.1185 999.0 218.141205 53.0 220.105392 172.0 220.133102 81.0 247.145996 155.0 250.145096 616.0 261.123505 87.0 279.093903 98.0 279.134796 117.0 291.071106 93.0 305.114288 99.0 323.084412 265.0 323.124695 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351453 PEPMASS=520.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 309.1218 Da; putative annotation: N/A; putative formula: C8H19N7O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:14_Lab_33_A15M_Neg_MS2_2_28_07_2021:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351453 SCANS=29914 227.105896 276.0 278.111511 276.0 292.132507 149.0 293.088989 149.0 293.123993 149.0 293.157104 149.0 296.178711 149.0 297.099609 149.0 298.229889 149.0 300.091888 149.0 304.123291 149.0 306.037506 149.0 306.112488 149.0 306.162415 149.0 308.122406 149.0 310.059906 149.0 312.167603 149.0 312.209015 149.0 313.18161 149.0 314.076111 149.0 314.181 149.0 432.2164 276.0 474.1828 276.0 474.187195 276.0 474.209412 425.0 476.164703 276.0 476.169098 425.0 476.178009 425.0 476.189209 276.0 476.19809 276.0 476.204712 850.0 520.113586 276.0 520.122925 276.0 520.155518 999.0 520.162476 425.0 520.167175 574.0 520.174072 574.0 520.178772 276.0 520.183411 574.0 520.192688 850.0 520.197388 701.0 520.204407 701.0 520.213684 276.0 520.223022 574.0 520.227722 425.0 520.22998 425.0 520.234619 276.0 520.239319 276.0 520.241577 276.0 520.26947 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351454 PEPMASS=251.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribose (delta mass: 102.0345 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_10_T10_NEG:scan:3989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351454 SCANS=29915 59.0131 133.0 59.0135 137.0 59.013901 88.0 71.012497 182.0 71.0131 294.0 71.013702 329.0 71.014198 225.0 71.014801 115.0 89.022598 118.0 89.023399 219.0 89.0242 313.0 89.025002 276.0 89.025803 166.0 99.922798 132.0 99.923698 397.0 99.924599 718.0 99.925598 999.0 99.926498 847.0 99.927498 508.0 99.928398 191.0 101.023003 92.0 101.024002 140.0 101.024902 138.0 101.025902 88.0 119.035004 95.0 133.015198 95.0 150.013901 225.0 150.015701 456.0 150.017395 700.0 150.019196 691.0 150.020905 441.0 150.022705 207.0 206.958099 90.0 206.960907 124.0 206.963806 104.0 232.934006 104.0 232.937393 182.0 232.940796 242.0 232.944199 192.0 232.947495 113.0 250.945206 192.0 250.949005 306.0 250.952698 329.0 250.956497 221.0 250.960297 112.0 251.069504 175.0 251.073196 299.0 251.076996 387.0 251.080795 301.0 251.084595 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351455 PEPMASS=653.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 474.3196 Da; putative annotation: N/A; putative formula: C25H46O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087692:DOM_Interlab-LCMS_Lab19_A45M_Neg_MS2_rep2:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351455 SCANS=29916 68.995796 18.0 71.013802 167.0 73.029503 35.0 83.013802 24.0 85.029404 31.0 87.008698 66.0 89.024399 260.0 97.029503 37.0 97.065804 18.0 99.008698 12.0 99.045097 15.0 101.024399 275.0 111.045097 11.0 112.985603 68.0 113.024399 120.0 113.060799 15.0 119.035004 115.0 125.024399 103.0 126.904999 19.0 131.035004 15.0 133.050507 11.0 139.0401 11.0 143.035004 50.0 161.045502 61.0 179.056107 57.0 185.045395 12.0 202.078796 64.0 217.071701 13.0 221.066498 20.0 235.082199 118.0 245.066299 10.0 253.092896 29.0 255.232895 999.0 256.236298 19.0 263.076996 23.0 287.076904 22.0 305.087799 25.0 323.098389 14.0 379.124115 10.0 397.13501 636.0 398.138794 11.0 415.145599 264.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351456 PEPMASS=739.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 236.0918 Da; putative annotation: N/A; putative formula: C11H8N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS316:20101205_30_neg_33:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351456 SCANS=29917 196.957993 38.0 208.558701 14.0 221.066696 97.0 224.466797 16.0 239.178207 14.0 243.326294 14.0 253.092697 75.0 263.076202 53.0 281.76181 16.0 311.457092 14.0 333.989105 16.0 341.108612 45.0 349.112213 50.0 357.777405 18.0 383.119202 456.0 384.121185 53.0 397.134613 98.0 415.145508 449.0 416.151794 41.0 425.129913 75.0 478.267914 19.0 509.995392 17.0 545.178101 66.0 546.178101 18.0 559.188293 999.0 560.191711 184.0 577.19812 183.0 578.204224 19.0 661.019897 15.0 676.667114 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351457 PEPMASS=524.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 21.0033 Da; putative annotation: N/A; putative formula: C2H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351457 SCANS=29918 71.0112 201.0 89.023102 112.0 101.025398 199.0 131.037292 136.0 143.036606 190.0 161.046707 352.0 179.060394 186.0 221.067505 177.0 295.128204 204.0 323.09549 143.0 377.181213 385.0 383.111786 78.0 384.125885 78.0 434.141113 248.0 503.156097 178.0 524.148376 182.0 524.222229 363.0 524.273193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351458 PEPMASS=497.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 112.0459 Da; putative annotation: N/A; putative formula: C5H8N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085657:QC_6:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351458 SCANS=29919 59.009998 43.0 69.030197 15.0 80.046097 13.0 92.301201 21.0 94.060997 14.0 106.060799 55.0 111.039597 104.0 122.055199 189.0 132.0392 98.0 134.054794 49.0 145.0466 13.0 146.054199 43.0 150.048904 20.0 152.064606 299.0 155.028 166.0 158.053894 12.0 160.033295 70.0 174.048599 60.0 174.084595 23.0 184.068497 67.0 186.047897 33.0 188.062393 16.0 202.079193 130.0 211.114105 12.0 216.058105 19.0 223.078705 120.0 224.085403 14.0 228.057205 53.0 236.085007 15.0 239.109802 254.0 240.112793 22.0 244.088593 16.0 249.056396 13.0 251.073395 14.0 267.10379 94.0 279.103485 16.0 297.113312 999.0 298.117188 52.0 323.090515 86.0 325.107788 49.0 341.10321 16.0 353.137787 12.0 367.15271 19.0 381.129486 35.0 393.1297 46.0 411.141113 113.0 425.15741 15.0 453.149994 995.0 454.153687 87.0 497.138092 674.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351459 PEPMASS=491.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 298.1212 Da; putative annotation: N/A; putative formula: C11H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_7:scan:2685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351459 SCANS=29920 57.033501 171.0 59.012798 274.0 71.012802 123.0 72.992302 122.0 73.028503 771.0 75.007896 158.0 78.958099 154.0 79.956398 569.0 80.964104 999.0 85.028503 151.0 87.008003 181.0 87.044197 102.0 94.979797 107.0 95.049301 111.0 97.028603 186.0 99.007896 162.0 99.044098 108.0 101.023399 136.0 107.049103 112.0 111.007896 160.0 113.023499 174.0 121.065102 118.0 123.044296 144.0 125.023804 139.0 125.060097 108.0 137.059998 163.0 139.039703 104.0 139.075607 105.0 149.060196 116.0 161.060699 104.0 163.075897 111.0 189.091599 115.0 215.1082 104.0 225.128494 115.0 241.123505 135.0 253.123199 149.0 257.117706 106.0 269.118408 113.0 285.149689 169.0 297.112915 134.0 297.148712 111.0 301.144714 124.0 329.139709 176.0 329.177002 118.0 373.127014 159.0 373.171112 211.0 417.160004 124.0 449.151215 136.0 449.185211 153.0 461.143799 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351460 PEPMASS=344.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 15.9664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351460 SCANS=29921 51.210999 80.0 52.301601 86.0 59.013699 134.0 64.321098 109.0 72.992897 260.0 75.401901 100.0 85.029297 183.0 86.0326 111.0 86.4533 96.0 113.024399 999.0 114.027603 538.0 133.014603 214.0 160.755402 101.0 167.035507 357.0 168.038696 326.0 175.024902 115.0 196.698395 108.0 199.3647 130.0 231.866699 112.0 283.864288 118.0 310.090912 129.0 310.598114 331.0 312.180389 110.0 344.075592 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351461 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 74.1826 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_RVR0120_L_055_NEG_09Oct16_Lola-WCSH8005:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351461 SCANS=29922 87.0746 28.0 97.091202 47.0 99.200897 29.0 109.358902 20.0 111.193604 24.0 113.161903 29.0 115.514999 26.0 121.198196 18.0 123.176201 63.0 127.1791 89.0 137.248001 59.0 139.134293 130.0 149.336395 27.0 155.204193 43.0 163.1651 20.0 165.141006 50.0 167.073807 25.0 169.191299 34.0 171.312103 38.0 177.222198 33.0 179.407303 56.0 181.069397 83.0 193.222198 12.0 195.330093 66.0 199.2453 26.0 201.204102 96.0 205.191696 38.0 207.370605 45.0 209.082596 68.0 211.329102 161.0 215.179596 16.0 221.319901 214.0 223.160095 104.0 225.173706 175.0 237.314102 23.0 238.084702 32.0 239.276398 999.0 241.242203 57.0 256.130615 59.0 265.169586 722.0 282.350189 36.0 283.418213 244.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351462 PEPMASS=344.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 119.0501 Da; putative annotation: N/A; putative formula: C4H10NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_blkLCMS_02:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351462 SCANS=29923 65.013 207.0 66.0084 288.0 70.038498 100.0 82.039497 95.0 85.075996 92.0 106.039902 999.0 107.035202 226.0 131.035202 197.0 145.050995 149.0 171.0672 138.0 172.061401 132.0 193.104904 98.0 198.592102 120.0 222.079102 121.0 225.091003 97.0 238.0858 152.0 249.090393 131.0 251.105499 100.0 275.104706 136.0 290.116791 154.0 317.126099 233.0 344.139313 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351463 PEPMASS=607.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 428.1832 Da; putative annotation: N/A; putative formula: C19H33N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A3:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351463 SCANS=29924 58.717098 49.0 59.0131 236.0 61.815102 44.0 71.013199 173.0 83.146103 49.0 85.029099 67.0 89.024101 999.0 92.608101 51.0 99.008598 132.0 101.0242 256.0 102.346001 56.0 131.035095 233.0 141.258499 60.0 145.024902 59.0 145.039902 59.0 149.045502 629.0 161.044403 75.0 176.815094 58.0 191.056503 101.0 228.920593 73.0 365.529694 69.0 391.291504 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351464 PEPMASS=449.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 254.2028 Da; putative annotation: N/A; putative formula: C13H27N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:4372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351464 SCANS=29925 51.4529 40.0 57.034 128.0 57.624401 40.0 59.013401 53.0 63.4133 40.0 71.013298 198.0 71.929298 42.0 72.992699 70.0 75.008499 999.0 78.859901 42.0 82.218102 46.0 83.013199 49.0 85.029297 741.0 85.592102 41.0 87.008797 45.0 93.705299 43.0 95.013199 57.0 96.959396 93.0 99.007797 47.0 113.024002 186.0 170.853897 39.0 251.576401 44.0 254.207596 49.0 271.206085 66.0 449.252411 994.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351465 PEPMASS=415.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 282.112 Da; putative annotation: N/A; putative formula: C15H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B5:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351465 SCANS=29926 57.034901 82.0 59.014099 167.0 71.014297 59.0 72.993401 153.0 73.0299 103.0 80.965599 68.0 83.050598 55.0 85.030098 62.0 87.009102 168.0 87.045502 66.0 95.050697 56.0 96.960899 49.0 99.045303 91.0 101.024803 60.0 109.066803 55.0 111.045601 99.0 113.061798 57.0 115.040298 52.0 125.061798 67.0 127.040604 47.0 135.082306 55.0 137.0616 54.0 139.040802 46.0 139.077103 74.0 151.077805 54.0 153.092606 45.0 163.113602 54.0 165.093201 50.0 167.072403 47.0 177.093399 62.0 177.129807 55.0 179.072098 58.0 179.108795 47.0 203.108704 50.0 203.145401 74.0 207.1035 52.0 221.119904 65.0 221.156204 94.0 247.1353 91.0 265.108185 51.0 265.145386 152.0 291.124603 102.0 291.162415 45.0 309.135406 174.0 327.1492 97.0 335.114685 74.0 353.122009 210.0 371.131012 195.0 397.109192 272.0 415.119812 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351466 PEPMASS=465.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 272.1777 Da; putative annotation: N/A; putative formula: C18H24O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ66_neg_1:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351466 SCANS=29927 57.0336 303.0 59.012901 459.0 71.012802 196.0 71.049103 165.0 72.992104 168.0 73.028603 273.0 78.918098 153.0 79.956596 138.0 80.915901 145.0 85.028198 194.0 87.007797 250.0 87.0439 172.0 96.9589 530.0 97.065002 107.0 99.044098 109.0 109.064697 142.0 113.023903 161.0 113.059998 134.0 115.039101 119.0 116.927399 140.0 123.080803 140.0 125.060402 120.0 126.904099 163.0 127.038803 135.0 135.080902 129.0 137.059799 112.0 137.096207 115.0 139.0746 106.0 147.0811 108.0 149.096497 109.0 151.111893 117.0 163.111801 184.0 205.088303 108.0 213.129898 113.0 225.203003 137.0 245.154297 122.0 257.15451 123.0 271.17099 141.0 289.181 106.0 289.218292 108.0 307.155914 133.0 315.196503 192.0 315.234009 120.0 333.207092 184.0 359.182312 188.0 359.224609 279.0 377.236603 191.0 421.227509 410.0 447.205292 189.0 465.215515 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351467 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 328.1156 Da; putative annotation: Aucubin; putative formula: C15H20O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:2406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351467 SCANS=29928 50.747101 59.0 53.640499 43.0 58.005299 45.0 59.013199 266.0 61.188702 42.0 69.034103 75.0 71.013298 524.0 72.992798 79.0 73.028603 58.0 78.140701 56.0 81.033997 64.0 83.049896 190.0 87.008102 57.0 89.024101 435.0 93.034599 114.0 101.0242 93.0 121.029404 683.0 123.045303 999.0 125.024399 297.0 149.045502 172.0 152.011307 64.0 161.025208 83.0 193.387299 53.0 214.514404 56.0 226.950394 60.0 233.0672 151.0 293.087891 988.0 416.587311 59.0 417.141113 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351468 PEPMASS=483.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 110.0424 Da; putative annotation: N/A; putative formula: C5H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351468 SCANS=29929 59.013199 84.0 71.013397 106.0 73.028999 36.0 83.013496 31.0 83.049896 46.0 85.029198 38.0 89.0243 33.0 93.035004 12.0 99.008698 20.0 101.024399 142.0 103.040703 18.0 109.029404 59.0 111.044998 82.0 113.0243 75.0 121.0289 24.0 123.045097 381.0 125.024399 22.0 137.024399 30.0 143.0354 19.0 151.004501 18.0 155.034897 96.0 159.030502 16.0 161.045593 146.0 163.061401 13.0 169.014404 37.0 273.098694 11.0 277.128998 181.0 285.098389 52.0 317.087006 24.0 423.129089 147.0 423.186096 999.0 447.136108 13.0 483.189392 512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351469 PEPMASS=244.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 65.0611 Da; putative annotation: N/A; putative formula: C5H7NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351469 SCANS=29930 55.019199 22.0 59.015099 432.0 60.017899 46.0 60.0228 69.0 66.0345 36.0 70.031303 125.0 77.040001 52.0 80.917099 27.0 82.029099 81.0 84.008797 55.0 84.045403 27.0 85.067299 83.0 87.008904 181.0 91.053596 85.0 94.029602 130.0 96.008698 234.0 97.017303 59.0 97.042099 118.0 98.024399 177.0 110.025101 63.0 110.058998 157.0 111.022301 126.0 124.041603 133.0 125.036201 167.0 125.0532 67.0 126.038696 302.0 130.085495 102.0 135.055603 139.0 137.036102 367.0 142.065002 999.0 153.0681 517.0 154.070099 556.0 156.081696 242.0 156.102203 979.0 174.063705 197.0 179.052704 120.0 180.085999 160.0 183.059998 202.0 184.040894 202.0 196.072296 42.0 200.076096 169.0 200.094604 253.0 226.062897 179.0 226.085999 426.0 244.080505 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351470 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 226.0999 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_6:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351470 SCANS=29931 57.0336 142.0 59.012901 207.0 71.012901 160.0 72.992203 211.0 73.028503 999.0 75.007599 285.0 78.958099 108.0 79.956398 307.0 80.964203 498.0 81.033501 152.0 83.012901 120.0 83.0495 114.0 85.028503 170.0 87.007896 213.0 87.044197 157.0 95.049202 151.0 97.028503 239.0 99.007797 241.0 99.043999 179.0 101.023399 216.0 107.049202 121.0 109.065002 139.0 111.007896 164.0 111.044403 161.0 113.023598 200.0 115.039001 119.0 116.927597 201.0 121.0653 124.0 123.044502 186.0 125.023697 121.0 125.059799 125.0 126.9039 105.0 127.0392 136.0 137.060104 171.0 139.039001 145.0 149.060303 139.0 151.0392 128.0 153.054596 136.0 157.050003 123.0 161.060699 151.0 163.0755 117.0 165.055405 181.0 175.075897 129.0 179.070908 136.0 193.086502 122.0 219.662399 294.0 243.102005 109.0 273.11261 115.0 303.158295 115.0 567.183716 331.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351471 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 222.1619 Da; putative annotation: N/A; putative formula: C14H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_B3:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351471 SCANS=29932 57.033901 113.0 57.724701 131.0 57.768799 113.0 58.175701 112.0 59.013199 999.0 61.2733 117.0 68.545403 123.0 71.013298 620.0 73.0289 386.0 75.358597 125.0 83.049896 144.0 85.029198 365.0 87.008102 141.0 87.044899 343.0 89.023903 272.0 95.049797 171.0 99.008499 210.0 99.045097 275.0 101.024399 385.0 109.065498 261.0 111.081596 249.0 113.024696 303.0 115.039902 191.0 115.374001 132.0 125.060699 327.0 125.097298 484.0 127.075996 176.0 129.055893 202.0 129.091705 121.0 131.035507 141.0 141.055603 157.0 141.0923 260.0 149.573395 141.0 155.107803 170.0 157.087906 168.0 159.461594 141.0 162.118698 135.0 169.087204 209.0 171.102402 317.0 173.081299 172.0 187.098206 768.0 201.113403 208.0 211.099792 151.0 214.514893 146.0 225.115295 155.0 281.175415 162.0 371.207489 820.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351472 PEPMASS=383.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 222.0378 Da; putative annotation: N/A; putative formula: C7H10O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351472 SCANS=29933 71.012299 716.0 72.9916 294.0 73.028 232.0 82.405602 96.0 85.028198 250.0 87.007301 999.0 89.022903 510.0 95.012497 163.0 97.027901 142.0 99.007202 415.0 101.023003 481.0 103.002098 232.0 105.017998 153.0 110.846497 137.0 113.022697 665.0 117.017799 374.0 129.018204 168.0 141.018402 379.0 143.033997 129.0 143.470596 103.0 159.028503 205.0 177.039597 185.0 203.019104 242.0 205.0345 251.0 223.045593 145.0 251.787704 111.0 277.8573 118.0 287.875214 116.0 352.697693 123.0 383.081604 608.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351473 PEPMASS=385.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 227.1847 Da; putative annotation: N/A; putative formula: C9H21N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200517_neg_2:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351473 SCANS=29934 87.007103 19.0 88.038902 32.0 96.007599 17.0 96.957901 25.0 101.022903 20.0 104.033897 22.0 113.033798 21.0 113.070198 35.0 114.054199 63.0 116.070198 393.0 126.054298 57.0 129.1017 59.0 130.085907 647.0 130.095901 34.0 137.059296 22.0 140.070297 70.0 169.096893 28.0 185.092407 41.0 185.164795 168.0 191.1064 32.0 198.123901 36.0 207.101593 23.0 212.139297 26.0 226.156693 65.0 229.154495 36.0 237.134796 17.0 240.171295 18.0 252.135803 20.0 254.162201 26.0 268.177612 23.0 279.08609 16.0 279.121094 19.0 280.165802 36.0 299.245087 326.0 309.264587 29.0 313.002899 18.0 323.112091 20.0 323.171692 26.0 339.12851 27.0 341.123291 38.0 341.183899 87.0 343.235687 93.0 355.198486 131.0 367.104889 26.0 368.230011 251.0 385.0755 77.0 385.118713 121.0 385.152191 31.0 385.210999 80.0 385.256287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351474 PEPMASS=410.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 69.0218 Da; putative annotation: N/A; putative formula: C3H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-65:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351474 SCANS=29935 59.587898 25.0 59.591099 37.0 61.987999 30.0 98.024696 49.0 112.040497 64.0 115.920799 34.0 116.928596 29.0 124.040298 59.0 126.019501 95.0 162.019897 28.0 171.102707 37.0 209.118195 32.0 231.139099 32.0 271.061493 28.0 279.068787 50.0 279.176208 14.0 283.1698 208.0 284.173615 49.0 295.169312 109.0 304.982086 239.0 306.188202 13.0 307.15799 16.0 310.1474 30.0 311.165009 47.0 322.145508 18.0 322.180908 440.0 323.187103 73.0 324.161407 14.0 324.196411 134.0 324.990295 31.0 325.179596 25.0 341.179108 57.0 348.196899 130.0 349.199188 31.0 350.175598 14.0 350.213715 35.0 351.185486 15.0 362.95401 14.0 363.127594 33.0 366.132111 30.0 366.170013 59.0 366.207306 999.0 367.211212 246.0 368.182007 100.0 368.22699 93.0 392.189789 15.0 408.992401 25.0 409.265594 23.0 410.150909 14.0 410.198395 308.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351475 PEPMASS=387.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 194.0219 Da; putative annotation: N/A; putative formula: C2H6N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:3-SIR12d:scan:5578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351475 SCANS=29936 57.033001 44.0 58.004398 33.0 59.0089 10.0 59.012199 819.0 59.014599 11.0 71.012199 239.0 72.991402 35.0 75.007004 12.0 83.012199 13.0 84.020203 20.0 85.027802 517.0 86.031097 88.0 87.007004 16.0 87.0317 52.0 89.022697 270.0 92.190697 14.0 95.012398 15.0 96.958397 116.0 99.007103 15.0 101.022797 219.0 103.0019 12.0 113.022797 113.0 119.033401 99.0 129.018005 45.0 147.028397 24.0 147.079605 12.0 149.032898 12.0 163.111496 594.0 191.018494 82.0 192.021896 27.0 193.022202 58.0 207.101807 140.0 209.029205 115.0 210.033295 42.0 211.033905 86.0 225.112106 11.0 289.111511 21.0 307.122101 235.0 387.166199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351476 PEPMASS=231.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 66.0472 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C11:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351476 SCANS=29937 57.034 79.0 59.013199 353.0 69.033897 30.0 71.0131 77.0 71.0494 63.0 72.9925 39.0 73.0289 41.0 75.008202 943.0 81.033897 32.0 81.070503 42.0 83.049797 72.0 85.028999 48.0 87.008202 38.0 87.044701 172.0 95.050003 28.0 97.029198 83.0 97.065498 64.0 99.044899 85.0 101.024498 28.0 101.060501 57.0 109.065498 34.0 111.008301 24.0 111.081497 292.0 113.024101 31.0 113.060898 43.0 115.0401 108.0 115.076302 53.0 123.045403 25.0 125.060799 194.0 125.097198 182.0 127.076202 75.0 129.019104 24.0 141.091904 36.0 142.962097 30.0 143.106995 24.0 151.039993 60.0 151.112198 28.0 169.050598 155.0 169.086899 61.0 171.065994 34.0 173.082108 999.0 185.118301 49.0 187.097794 109.0 187.134201 229.0 202.9487 89.0 213.077194 54.0 213.113297 76.0 216.076004 26.0 231.088303 361.0 231.123993 521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351477 PEPMASS=340.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 147.957 Da; putative annotation: N/A; putative formula: C4H5PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:5369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351477 SCANS=29938 59.012402 239.0 71.012497 115.0 72.991501 98.0 73.028198 23.0 75.007301 84.0 78.957497 51.0 85.028099 188.0 87.007202 46.0 89.022797 80.0 94.923302 74.0 95.012299 79.0 99.007103 55.0 101.022697 66.0 103.001999 50.0 103.918297 46.0 113.022697 421.0 114.054497 41.0 116.926697 46.0 117.017197 29.0 119.048599 23.0 121.064598 51.0 124.005699 35.0 146.918793 32.0 165.054001 71.0 168.040695 24.0 175.0224 85.0 176.986603 298.0 179.033203 505.0 179.051498 38.0 187.107407 28.0 197.929794 29.0 198.9375 201.0 198.990402 35.0 205.932098 26.0 216.949295 56.0 221.582596 32.0 236.983093 100.0 254.992599 23.0 258.8508 25.0 258.9133 26.0 258.959991 84.0 258.989899 999.0 259.202911 24.0 262.891205 24.0 267.097198 117.0 280.97171 467.0 297.095612 83.0 341.08551 87.0 341.139801 24.0 341.180511 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351478 PEPMASS=559.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 380.1033 Da; putative annotation: N/A; putative formula: C19H17N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-1_NEG:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351478 SCANS=29939 59.014198 999.0 71.014099 589.0 85.0298 117.0 89.024803 837.0 101.024902 559.0 106.067001 134.0 113.025101 442.0 116.929298 125.0 119.0355 362.0 122.0616 376.0 131.035904 204.0 134.061707 583.0 160.041 623.0 161.046906 151.0 166.0522 209.0 178.051895 849.0 179.058105 139.0 202.087997 269.0 204.031204 223.0 206.084106 156.0 214.087799 121.0 214.125 192.0 226.086807 120.0 230.1185 351.0 242.120102 157.0 246.079605 226.0 257.095398 106.0 258.116089 154.0 268.098389 136.0 274.109711 401.0 292.121887 122.0 295.109192 139.0 296.117798 106.0 318.098785 120.0 321.126404 270.0 365.114105 235.0 373.159485 222.0 383.127014 296.0 391.166992 368.0 409.176605 549.0 417.146912 205.0 435.156006 488.0 453.169006 529.0 461.136688 156.0 471.180389 230.0 479.146912 496.0 497.1604 722.0 515.168091 725.0 559.160889 224.0 559.280884 406.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351479 PEPMASS=499.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sinapic acid sulfate (delta mass: 196.0613 Da; putative annotation: N/A; putative formula: C5H13N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351479 SCANS=29940 53.0382 33.0 64.238098 34.0 74.010902 35.0 74.268997 35.0 75.622902 40.0 79.957603 334.0 83.497803 33.0 93.035301 999.0 96.960602 202.0 115.493797 41.0 121.030602 511.0 121.593399 40.0 135.046494 173.0 137.0242 56.0 149.025803 410.0 152.013107 60.0 163.041199 97.0 164.049103 179.0 165.020905 43.0 166.132202 41.0 169.051895 42.0 193.015198 415.0 195.053497 61.0 208.038696 415.0 223.042603 51.0 223.062195 566.0 224.065094 54.0 238.317093 45.0 303.017303 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351480 PEPMASS=303.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 114.1047 Da; putative annotation: N/A; putative formula: C7H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:34:scan:3865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351480 SCANS=29941 113.098602 55.0 117.046997 33.0 135.056793 30.0 136.040298 14.0 140.107697 11.0 145.040497 999.0 161.070999 28.0 216.138397 10.0 259.145386 82.0 303.135498 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351481 PEPMASS=621.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 280.1488 Da; putative annotation: N/A; putative formula: C18H21N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096833_n:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351481 SCANS=29942 51.9688 46.0 57.0331 153.0 59.012402 999.0 67.0942 45.0 71.012199 104.0 80.468697 52.0 89.022903 102.0 96.958603 199.0 101.023102 234.0 112.415398 50.0 123.811897 58.0 147.945908 63.0 154.327393 55.0 198.056595 51.0 202.672897 54.0 211.382706 56.0 239.007996 55.0 247.779297 54.0 251.107407 48.0 291.123596 181.0 297.144409 62.0 315.160706 241.0 477.213715 382.0 509.486389 74.0 550.658875 66.0 561.164001 81.0 621.184509 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351482 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 192.1153 Da; putative annotation: Jasmonic acid; putative formula: C12H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:5507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351482 SCANS=29943 50.060398 40.0 51.635899 44.0 57.033199 64.0 59.012501 999.0 60.9762 40.0 64.914803 43.0 71.012299 136.0 72.9189 45.0 72.9916 90.0 73.028099 56.0 75.007202 124.0 85.028198 469.0 89.022797 82.0 91.805603 59.0 95.012299 69.0 96.9589 126.0 99.007301 125.0 105.903397 52.0 113.023102 363.0 113.946602 47.0 117.017403 51.0 172.634003 54.0 176.003799 52.0 209.117996 139.0 350.420685 58.0 385.167206 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351483 PEPMASS=297.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 118.0267 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351483 SCANS=29944 50.879398 16.0 52.304901 17.0 52.968102 18.0 59.012699 61.0 71.012703 57.0 75.007698 116.0 87.007797 22.0 89.017097 35.0 89.023399 999.0 89.028702 15.0 89.0299 25.0 89.957901 18.0 90.725899 18.0 101.023201 40.0 112.556396 18.0 113.023399 83.0 119.033897 33.0 131.033997 67.0 143.034302 27.0 147.869995 18.0 158.665604 18.0 161.0448 55.0 221.813507 29.0 232.714996 18.0 297.080688 32.0 297.242188 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351484 PEPMASS=459.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 118.0278 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351484 SCANS=29945 51.399502 28.0 53.839699 23.0 59.012901 59.0 71.012604 46.0 75.008003 111.0 78.958199 51.0 87.007401 28.0 89.023399 999.0 90.244797 30.0 92.927101 32.0 101.023201 47.0 105.017799 42.0 113.023499 39.0 117.018402 66.0 119.0336 76.0 127.099197 23.0 141.593201 29.0 146.982407 54.0 148.979095 33.0 156.998703 205.0 157.011002 35.0 158.607895 28.0 162.956604 66.0 177.040207 27.0 179.055603 33.0 195.050507 233.0 201.023499 566.0 203.003998 79.0 203.023102 47.0 217.013107 38.0 221.065796 67.0 221.699295 35.0 221.720795 25.0 238.980103 31.0 246.923996 106.0 247.031204 344.0 263.0047 140.0 285.009186 36.0 291.056488 138.0 296.989899 23.0 302.989197 42.0 307.03241 56.0 329.029907 66.0 331.026215 39.0 347.017487 28.0 350.871399 41.0 381.103485 25.0 394.867188 26.0 399.114105 226.0 459.136688 503.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351485 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 189.1246 Da; putative annotation: N/A; putative formula: C11H15N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351485 SCANS=29946 59.012901 132.0 59.013302 146.0 71.012299 320.0 71.012901 548.0 71.013496 703.0 71.014 539.0 71.014603 312.0 72.991501 153.0 72.992104 285.0 72.992699 409.0 72.993301 363.0 72.993896 219.0 75.008202 167.0 75.008797 143.0 79.956001 132.0 79.956703 217.0 79.957397 246.0 79.958099 169.0 85.027702 278.0 85.028503 520.0 85.029198 742.0 85.029999 646.0 85.030701 391.0 85.031502 156.0 86.032204 169.0 86.032997 192.0 86.033699 135.0 87.0084 154.0 87.009102 143.0 95.013802 148.0 96.957901 138.0 96.958801 275.0 96.959702 413.0 96.960602 382.0 96.961502 237.0 99.008102 140.0 99.009003 161.0 113.021698 335.0 113.022797 666.0 113.024002 999.0 113.025101 937.0 113.026299 586.0 113.027397 262.0 114.025497 146.0 114.026604 255.0 114.027802 337.0 114.028999 269.0 114.030098 157.0 193.033707 145.0 193.036301 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351486 PEPMASS=865.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 524.3116 Da; putative annotation: N/A; putative formula: C25H49O9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C3_RC3_01_8477:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351486 SCANS=29947 71.017899 124.0 85.031601 78.0 101.024696 229.0 109.699303 24.0 110.911797 53.0 113.023399 187.0 119.044701 31.0 122.023003 46.0 125.032303 113.0 127.040497 65.0 131.036697 60.0 143.030701 187.0 149.048294 154.0 155.037292 45.0 161.046997 390.0 167.032196 65.0 174.952805 32.0 179.057693 394.0 185.0522 34.0 205.0392 135.0 221.066605 87.0 237.134201 73.0 263.067688 42.0 264.082489 52.0 281.931213 88.0 283.105591 46.0 305.089508 86.0 323.096985 170.0 329.141693 44.0 333.25531 72.0 343.118195 54.0 365.962006 83.0 374.105408 51.0 397.259888 41.0 410.45639 29.0 433.236115 88.0 495.298492 133.0 611.186218 46.0 657.348083 133.0 658.346375 103.0 776.942017 31.0 795.405273 67.0 808.692688 96.0 817.911072 26.0 818.418274 21.0 819.179382 21.0 819.404175 999.0 820.411377 179.0 821.408508 42.0 835.859314 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351487 PEPMASS=619.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 382.1128 Da; putative annotation: N/A; putative formula: C15H18N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351487 SCANS=29948 50.236198 26.0 50.927898 28.0 50.971001 27.0 54.643002 30.0 69.032997 37.0 70.329903 29.0 71.012398 52.0 73.028099 83.0 75.007401 999.0 78.221199 35.0 97.028198 63.0 101.023201 113.0 113.023399 103.0 117.018303 229.0 125.023499 50.0 139.9207 37.0 161.044296 68.0 201.040207 46.0 217.1427 38.0 219.050705 62.0 237.063004 59.0 279.072205 130.0 339.092804 65.0 619.175781 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351488 PEPMASS=218.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 38.9841 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:013_QC:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351488 SCANS=29949 51.137699 33.0 59.013599 372.0 66.230698 36.0 71.013901 305.0 71.154503 35.0 80.916901 110.0 81.246498 33.0 87.056 99.0 88.040199 236.0 88.138199 35.0 89.0243 647.0 99.925598 183.0 101.0242 103.0 106.6418 32.0 113.024597 149.0 115.050903 69.0 116.0718 50.0 116.928299 146.0 117.074997 47.0 119.034401 37.0 125.072197 72.0 130.050507 90.0 133.053406 38.0 142.680603 34.0 143.082199 138.0 146.082199 174.0 155.107101 311.0 156.110504 57.0 160.142502 41.0 160.892395 48.0 171.102493 160.0 179.055603 161.0 186.945404 36.0 187.071701 87.0 199.097 68.0 199.850204 329.0 200.8517 73.0 216.779907 78.0 216.853897 317.0 217.030304 97.0 217.083496 119.0 217.107697 999.0 217.117798 40.0 217.852997 68.0 217.990997 185.0 218.1017 51.0 218.112106 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351489 PEPMASS=705.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 338.0983 Da; putative annotation: N/A; putative formula: C16H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_RC12_01_8486:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351489 SCANS=29950 85.032303 98.0 97.034698 87.0 115.4011 39.0 123.047203 105.0 125.021698 88.0 132.194901 18.0 137.022095 34.0 149.053207 68.0 152.014297 148.0 153.057495 61.0 160.015594 218.0 165.732895 41.0 166.703995 34.0 167.0336 204.0 175.041199 999.0 176.047501 65.0 191.069397 74.0 193.047699 292.0 217.057495 84.0 235.054199 131.0 261.064606 56.0 265.078491 46.0 280.911591 83.0 289.067291 64.0 295.084595 77.0 346.020905 42.0 349.09079 455.0 355.10611 75.0 510.278687 37.0 510.703888 36.0 511.14679 246.0 525.15918 47.0 537.172485 50.0 537.213196 81.0 705.212524 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351490 PEPMASS=382.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 203.0808 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351490 SCANS=29951 55.017399 271.0 58.028301 334.0 59.012501 302.0 62.622398 11.0 71.012497 174.0 83.012703 999.0 83.019798 12.0 84.044296 23.0 85.027702 12.0 86.023102 16.0 87.007698 139.0 88.038902 61.0 88.2146 11.0 89.023201 385.0 99.007797 27.0 99.044197 12.0 100.038803 27.0 101.022797 104.0 112.039299 16.0 113.023201 108.0 114.054604 25.0 116.034698 13.0 119.033997 99.0 130.0495 73.0 137.193604 12.0 140.035004 115.0 142.038193 21.0 142.049606 969.0 142.059097 21.0 143.033997 19.0 154.049393 16.0 154.062103 18.0 160.060898 564.0 160.097198 13.0 161.0448 172.0 161.063995 150.0 181.310593 13.0 181.428696 12.0 222.037598 148.0 314.074585 15.0 382.128906 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351491 PEPMASS=299.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 85.9851 Da; putative annotation: N/A; putative formula: C3H4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ga.mo._1-B,4_01_16794:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351491 SCANS=29952 48.2267 57.0 56.3064 64.0 61.673698 57.0 62.299301 64.0 64.773804 104.0 72.863098 84.0 73.494698 57.0 76.649399 84.0 97.708801 54.0 101.897598 54.0 129.055496 111.0 135.067902 64.0 163.856094 79.0 195.022095 87.0 196.052399 82.0 197.026596 84.0 199.930099 69.0 208.050095 96.0 210.031601 109.0 210.155304 74.0 211.037399 96.0 212.0383 156.0 213.025696 67.0 221.112198 101.0 225.017502 57.0 225.939102 77.0 226.152695 79.0 237.152298 91.0 255.028397 999.0 256.037689 178.0 269.028809 151.0 280.436798 52.0 281.009094 690.0 282.009003 87.0 299.010101 126.0 299.183807 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351492 PEPMASS=787.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 626.3146 Da; putative annotation: N/A; putative formula: C41H42N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D6_499:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351492 SCANS=29953 52.396301 36.0 53.922501 40.0 59.012901 152.0 60.116001 38.0 71.013199 143.0 73.028999 58.0 75.008102 999.0 85.028801 83.0 86.895203 46.0 97.029297 74.0 101.0242 112.0 113.024597 131.0 117.018997 86.0 125.0243 80.0 143.034805 67.0 279.071594 65.0 415.315704 48.0 548.038696 54.0 656.520203 65.0 787.360779 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351493 PEPMASS=363.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 184.1114 Da; putative annotation: N/A; putative formula: C11H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-3_NEG:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351493 SCANS=29954 51.676201 16.0 59.014099 999.0 62.625702 15.0 71.014198 206.0 73.0298 948.0 83.014099 164.0 85.962402 13.0 89.024902 103.0 92.436501 16.0 97.029999 18.0 101.024902 621.0 113.024902 95.0 125.025703 24.0 131.035797 40.0 141.092804 640.0 143.035202 30.0 155.036301 19.0 161.046906 51.0 197.811401 17.0 263.166595 56.0 269.12619 15.0 290.358612 17.0 297.042511 23.0 316.615906 15.0 320.030396 18.0 345.21109 15.0 363.186798 17.0 363.223206 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351494 PEPMASS=275.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 82.0422 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-02:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351494 SCANS=29955 59.013199 139.0 71.013397 149.0 72.992699 162.0 73.028999 95.0 75.008301 152.0 78.958603 97.0 79.957001 262.0 80.964798 409.0 83.049896 102.0 85.029198 156.0 86.024399 80.0 87.008499 262.0 88.0401 201.0 89.0242 318.0 94.029701 179.0 96.969498 544.0 97.029404 90.0 99.045097 145.0 101.024399 999.0 105.019501 95.0 110.024803 240.0 110.061203 125.0 111.008904 98.0 111.045403 121.0 113.024597 123.0 115.040298 145.0 116.071899 101.0 118.051201 102.0 125.060898 119.0 127.0401 138.0 128.035507 445.0 129.019608 103.0 136.040604 79.0 138.019699 128.0 139.0401 80.0 144.066803 99.0 146.046005 108.0 146.082306 94.0 148.0439 84.0 160.0616 123.0 169.050797 81.0 174.077301 99.0 177.040802 81.0 186.022507 84.0 193.050705 125.0 204.089005 137.0 212.093094 90.0 232.084305 138.0 275.022888 77.0 275.077698 414.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351495 PEPMASS=433.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 92.0372 Da; putative annotation: N/A; putative formula: C5H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:5731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351495 SCANS=29956 55.582298 122.0 57.6395 114.0 59.012798 999.0 71.012703 208.0 73.028801 126.0 77.964699 121.0 89.0233 290.0 94.028603 267.0 109.036499 133.0 116.070198 131.0 116.927101 163.0 123.055099 370.0 127.050201 191.0 128.034195 371.0 142.531494 122.0 164.071106 212.0 165.065796 127.0 179.465698 121.0 204.132294 163.0 219.484695 155.0 221.741592 174.0 255.099899 155.0 329.120789 148.0 389.146088 275.0 430.341705 118.0 431.264191 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351496 PEPMASS=483.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 304.0091 Da; putative annotation: N/A; putative formula: C12H8N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351496 SCANS=29957 57.034401 24.0 59.010502 41.0 59.013901 999.0 65.943703 22.0 71.014 224.0 85.029503 119.0 95.013802 36.0 113.024498 204.0 141.016998 458.0 143.0345 39.0 151.497101 22.0 153.016998 414.0 158.265594 26.0 161.045395 63.0 182.715897 28.0 195.015198 45.0 212.058899 25.0 217.676407 31.0 243.018906 28.0 258.175995 25.0 304.81601 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351497 PEPMASS=281.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351497 SCANS=29958 57.0345 54.0 59.013699 225.0 71.013901 158.0 72.993202 87.0 73.029503 157.0 75.008797 58.0 78.959099 61.0 80.965202 101.0 83.014 74.0 85.029602 236.0 86.966499 38.0 87.008904 999.0 87.045502 55.0 89.024597 128.0 96.960197 345.0 96.969902 48.0 97.0298 45.0 99.008797 85.0 100.040497 80.0 101.024498 196.0 109.029701 30.0 111.008904 377.0 113.024498 172.0 115.040497 35.0 117.019798 42.0 118.942101 72.0 126.905602 42.0 127.040398 30.0 129.019501 464.0 131.035507 48.0 139.004303 56.0 140.036102 35.0 143.035202 113.0 149.046097 34.0 153.020004 38.0 171.030396 33.0 191.056793 32.0 193.099396 46.0 214.8452 101.0 235.082993 31.0 235.102295 117.0 237.089203 99.0 237.125397 42.0 243.0634 37.0 244.987503 148.0 249.061798 67.0 280.996796 47.0 281.034912 50.0 281.088989 959.0 281.113403 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351498 PEPMASS=661.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 510.2315 Da; putative annotation: N/A; putative formula: C28H30N8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351498 SCANS=29959 59.012501 68.0 69.033096 94.0 69.799797 43.0 71.012604 354.0 73.027702 68.0 73.4748 45.0 79.017403 45.0 83.012497 124.0 85.028198 223.0 89.023102 73.0 95.012398 186.0 97.028198 143.0 99.007301 193.0 99.9245 42.0 101.022903 123.0 109.028999 42.0 111.007401 66.0 113.023102 310.0 116.9272 197.0 127.0392 97.0 131.033997 179.0 136.694702 39.0 143.034897 39.0 167.078506 43.0 221.370804 38.0 451.181213 46.0 509.222198 146.0 537.217712 701.0 565.206787 46.0 583.218018 95.0 615.253174 373.0 661.289673 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351499 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 96.0267 Da; putative annotation: N/A; putative formula: C4H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:5884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351499 SCANS=29960 51.269699 35.0 52.277302 36.0 54.144699 34.0 59.0131 174.0 62.527 40.0 66.230003 44.0 66.743103 40.0 69.519897 43.0 71.013199 72.0 73.906403 46.0 89.024002 133.0 94.346603 43.0 95.991997 45.0 101.024101 113.0 113.024399 52.0 119.034897 88.0 123.044998 66.0 130.057693 44.0 150.031998 73.0 158.260193 41.0 165.055695 76.0 167.035294 60.0 178.026993 340.0 179.035202 43.0 179.748993 44.0 193.0504 999.0 194.053802 108.0 200.611404 45.0 201.0168 64.0 356.691986 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351500 PEPMASS=932.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 739.5637 Da; putative annotation: N/A; putative formula: C48H73N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:5028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351500 SCANS=29961 65.582901 29.0 71.012802 496.0 72.992104 147.0 73.028503 90.0 75.007797 92.0 79.956398 62.0 80.964203 164.0 83.012901 62.0 85.028503 317.0 87.007797 328.0 89.023399 112.0 89.379204 32.0 90.430702 29.0 97.028503 33.0 99.007698 79.0 100.997704 29.0 101.023499 154.0 111.080704 38.0 113.023499 742.0 114.582497 33.0 115.002701 51.0 125.0233 54.0 128.983902 31.0 129.018494 127.0 131.033997 116.0 132.397507 28.0 152.985397 32.0 157.013397 81.0 164.985504 69.0 175.024094 79.0 185.550095 31.0 207.050507 112.0 225.007599 168.0 235.082397 32.0 255.233093 333.0 256.235992 55.0 295.228302 999.0 296.231415 130.0 299.042603 45.0 303.506195 67.0 355.215393 33.0 368.27951 32.0 379.125885 39.0 397.134613 130.0 415.143799 39.0 604.701172 30.0 724.539185 53.0 742.55127 103.0 743.557373 42.0 932.594788 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351501 PEPMASS=258.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 99.0247 Da; putative annotation: N/A; putative formula: C3H5N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A1_Hilic_neg:scan:3540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351501 SCANS=29962 61.988701 894.0 66.036697 17.0 70.0355 52.0 72.010597 105.0 74.0214 133.0 74.025597 35.0 81.034103 93.0 83.026802 37.0 88.041298 471.0 98.0224 81.0 99.053802 205.0 101.070503 196.0 104.034599 168.0 106.043198 64.0 109.048401 64.0 110.026703 194.0 111.019997 173.0 112.036201 22.0 113.033997 470.0 114.019096 319.0 114.031303 66.0 114.056702 44.0 127.050797 139.0 128.034897 256.0 130.052094 999.0 131.044006 377.0 131.058197 71.0 131.079498 59.0 154.947205 230.0 174.039093 27.0 179.941498 138.0 196.903595 115.0 214.1353 90.0 214.910599 286.0 214.923996 60.0 239.907394 96.0 239.920593 207.0 257.929901 66.0 258.120392 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351502 PEPMASS=262.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 128.9864 Da; putative annotation: N/A; putative formula: H-1N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_2:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351502 SCANS=29963 59.012199 75.0 68.994202 49.0 71.012398 226.0 72.991501 31.0 78.957703 157.0 80.963501 43.0 84.0438 45.0 89.022797 60.0 92.926598 36.0 96.007599 31.0 96.967903 38.0 98.059196 23.0 99.923897 32.0 103.918503 121.0 104.926697 27.0 110.974503 26.0 110.983002 39.0 111.018303 211.0 112.983803 187.0 114.972801 24.0 115.0019 999.0 120.011002 31.0 124.0056 185.0 128.033493 530.0 133.048294 50.0 141.934799 25.0 146.025894 184.0 146.0802 75.0 147.065994 128.0 147.083603 99.0 148.919205 80.0 163.466904 25.0 166.958405 29.0 166.975006 67.0 189.9776 73.0 190.428299 25.0 199.939804 57.0 201.957794 38.0 206.010498 24.0 223.131607 46.0 227.073898 165.0 242.022003 58.0 243.967499 93.0 244.100906 51.0 261.946503 28.0 261.972595 124.0 262.058685 31.0 262.083405 47.0 262.113708 187.0 262.143097 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351503 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 154.0268 Da; putative annotation: N/A; putative formula: C2H3N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_33a_NEG:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351503 SCANS=29964 57.0336 87.0 59.012798 187.0 71.012901 60.0 72.992203 158.0 73.028503 111.0 79.956398 675.0 80.964203 188.0 83.049202 76.0 85.028397 100.0 87.007797 205.0 87.044197 66.0 97.064697 56.0 99.044197 75.0 109.064796 58.0 111.044296 83.0 111.080498 83.0 113.023697 56.0 113.059998 64.0 115.039101 56.0 121.065002 56.0 123.080704 74.0 125.0597 85.0 137.096298 327.0 139.075607 84.0 153.091507 105.0 155.070694 53.0 155.106903 226.0 163.0755 86.0 181.086594 289.0 183.0121 99.0 197.081604 79.0 199.042404 353.0 199.097702 195.0 207.011597 110.0 218.731903 123.0 225.022202 134.0 225.077499 150.0 225.113007 99.0 227.037201 100.0 243.032898 308.0 243.087204 137.0 243.120605 107.0 269.013092 616.0 269.067902 145.0 269.103699 71.0 286.968414 55.0 287.024597 999.0 287.061707 196.0 287.078308 232.0 287.11441 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351504 PEPMASS=292.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 67.0422 Da; putative annotation: N/A; putative formula: C4H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_blkLCMS_02:scan:3926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351504 SCANS=29965 65.0131 213.0 66.0084 523.0 70.147797 64.0 82.039703 127.0 90.008499 174.0 92.0242 149.0 106.039902 999.0 107.035301 180.0 107.042702 118.0 116.0242 79.0 118.264 67.0 121.051399 109.0 130.039902 107.0 131.034805 155.0 132.055206 71.0 133.051498 106.0 145.039597 66.0 145.051102 144.0 146.071701 74.0 147.067093 63.0 157.0513 84.0 158.0466 99.0 169.051605 73.0 171.067795 107.0 172.061798 147.0 181.051697 72.0 183.067795 73.0 184.063004 71.0 185.083206 113.0 186.078506 102.0 196.062302 129.0 197.058105 102.0 199.0746 130.0 210.0793 96.0 211.075394 61.0 212.093506 98.0 222.077499 71.0 223.078094 110.0 224.095001 90.0 225.090393 84.0 226.087006 106.0 227.105103 96.0 238.088593 129.0 250.087799 113.0 250.111099 72.0 251.106796 89.0 265.100006 89.0 265.124512 123.0 267.645386 68.0 292.131805 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351505 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 297.1496 Da; putative annotation: N/A; putative formula: C15H24NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351505 SCANS=29966 233.081604 276.0 300.11441 149.0 301.275208 149.0 302.058502 149.0 302.060303 149.0 307.073303 149.0 312.257294 149.0 314.122711 149.0 314.149811 149.0 386.176697 276.0 388.156403 276.0 412.131714 276.0 418.231995 425.0 418.248688 276.0 420.221008 425.0 444.207703 276.0 446.195007 276.0 462.173889 276.0 462.180511 574.0 462.184814 425.0 462.189209 425.0 462.193604 425.0 462.195801 425.0 462.21991 574.0 462.224304 425.0 462.226501 425.0 463.174713 276.0 464.187714 425.0 464.189911 425.0 464.209686 276.0 464.249207 425.0 476.191101 276.0 508.167603 276.0 508.172211 574.0 508.188293 574.0 508.192902 276.0 508.19751 999.0 508.202087 425.0 508.206696 276.0 508.215912 276.0 508.225098 701.0 508.231995 574.0 508.236603 425.0 508.238892 425.0 508.259613 425.0 508.26651 425.0 508.271088 276.0 508.275787 425.0 508.280304 276.0 508.287201 276.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351506 PEPMASS=241.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 64.0303 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098371_n:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351506 SCANS=29967 57.0331 70.0 59.012402 284.0 71.012299 999.0 72.9916 84.0 78.957397 160.0 81.033096 116.0 85.027802 102.0 95.048698 101.0 96.958397 117.0 97.028099 95.0 99.007301 372.0 99.0438 337.0 103.038597 118.0 107.048698 130.0 109.027802 127.0 111.007301 84.0 111.0438 110.0 113.022797 111.0 115.038803 90.0 123.043701 176.0 125.059402 133.0 129.054306 211.0 135.007599 174.0 135.0439 137.0 135.080307 73.0 137.022705 113.0 139.000107 88.0 139.038406 85.0 143.034103 203.0 151.038498 134.0 153.017593 142.0 153.053802 74.0 165.018097 81.0 167.033401 233.0 169.048996 128.0 173.044495 178.0 173.080704 575.0 178.025894 96.0 178.997406 69.0 179.034103 91.0 179.069397 75.0 181.015305 169.0 193.049606 197.0 195.062897 132.0 197.044296 125.0 211.061096 102.0 223.024902 108.0 223.058105 310.0 241.034698 582.0 241.070007 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351507 PEPMASS=601.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 450.1739 Da; putative annotation: N/A; putative formula: C25H22N8O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351507 SCANS=29968 59.012699 456.0 60.999199 138.0 68.997002 186.0 71.012901 999.0 73.028397 389.0 83.012604 696.0 85.999702 153.0 97.028297 237.0 99.007103 190.0 101.023399 791.0 115.038902 212.0 118.159203 147.0 124.015503 124.0 125.023102 468.0 133.048798 189.0 142.025299 133.0 157.0495 221.0 175.060501 329.0 200.628403 140.0 221.253799 305.0 301.092194 142.0 303.15921 142.0 351.129913 967.0 373.848907 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351508 PEPMASS=225.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of HISTAMINE DIHYDROCHLORIDE (delta mass: 43.0855 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-rf:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351508 SCANS=29969 57.033501 307.0 59.0107 615.0 61.986 999.0 64.999298 132.0 65.996803 154.0 75.010201 154.0 77.033302 154.0 80.960197 615.0 82.125198 132.0 83.003799 154.0 87.036301 132.0 90.7957 132.0 91.020897 154.0 92.995697 307.0 95.045303 307.0 96.9552 461.0 101.009804 154.0 105.032303 154.0 106.032799 132.0 107.049698 132.0 108.018799 154.0 109.024696 307.0 110.039497 154.0 118.042198 154.0 121.0215 615.0 123.019501 154.0 125.013397 154.0 129.084396 768.0 130.989899 154.0 135.030594 154.0 137.096207 307.0 138.030807 154.0 139.036499 307.0 144.995193 154.0 148.997604 154.0 151.046097 307.0 153.089401 154.0 163.032303 154.0 165.014008 154.0 166.055496 461.0 168.006195 154.0 177.048996 154.0 180.046097 154.0 181.124496 154.0 182.024002 154.0 183.043701 154.0 207.093201 615.0 208.974304 307.0 224.967606 154.0 225.117294 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351509 PEPMASS=386.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 58.0144 Da; putative annotation: N/A; putative formula: CH2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_57NEG:scan:4128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351509 SCANS=29970 50.310902 120.0 51.845299 117.0 57.011501 123.0 64.4067 117.0 66.130402 115.0 66.758598 102.0 67.010101 126.0 67.484596 104.0 85.029602 410.0 86.0326 130.0 87.448097 116.0 90.394997 142.0 95.013802 194.0 99.009102 204.0 113.024696 697.0 114.027802 190.0 115.003601 124.0 175.025101 233.0 191.946793 121.0 195.009399 117.0 209.082199 188.0 210.086105 305.0 289.029785 135.0 381.767395 161.0 386.118988 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351510 PEPMASS=531.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 382.0742 Da; putative annotation: N/A; putative formula: C26H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351510 SCANS=29971 50.326801 19.0 58.005199 74.0 59.013199 348.0 59.5597 22.0 64.096603 24.0 71.013298 284.0 72.9925 75.0 76.969002 24.0 85.340797 28.0 89.0242 999.0 117.019302 718.0 127.348198 27.0 135.0298 89.0 149.045593 57.0 161.009598 125.0 197.189102 24.0 221.029999 117.0 269.269012 24.0 302.637085 28.0 373.169312 29.0 403.34201 27.0 437.148285 25.0 498.602509 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351511 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 192.0648 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351511 SCANS=29972 44.995701 150.0 58.0051 75.0 58.833199 75.0 59.0112 595.0 61.988701 150.0 71.009697 224.0 73.027603 374.0 78.918602 64.0 79.950699 64.0 81.032501 75.0 83.011597 75.0 84.028801 64.0 87.010101 75.0 89.023399 299.0 96.024597 64.0 97.028397 150.0 99.044701 75.0 101.020897 374.0 105.053596 64.0 107.241402 64.0 111.079399 64.0 112.425499 64.0 112.575996 64.0 113.019302 150.0 113.7976 64.0 115.045303 75.0 116.937202 64.0 119.034698 150.0 125.0252 75.0 131.030899 75.0 149.042694 75.0 160.035294 75.0 161.034195 75.0 192.988007 224.0 220.983505 75.0 233.110107 64.0 241.073196 150.0 256.042786 75.0 261.048096 64.0 278.283112 64.0 279.031403 75.0 279.228699 299.0 280.074707 64.0 281.252014 999.0 283.001099 64.0 284.06131 64.0 295.230499 64.0 297.087891 64.0 341.014313 75.0 341.201202 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351512 PEPMASS=529.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 336.1439 Da; putative annotation: N/A; putative formula: C16H32O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351512 SCANS=29973 56.075401 107.0 59.013 195.0 67.331802 93.0 71.012802 242.0 71.871002 87.0 75.008102 97.0 85.028503 272.0 89.023399 131.0 109.889999 96.0 113.0233 999.0 121.311096 91.0 128.0345 330.0 131.033997 160.0 146.992294 90.0 154.673492 90.0 175.0242 121.0 182.209595 104.0 193.298004 99.0 204.302094 95.0 221.101898 185.0 221.695694 144.0 336.766907 93.0 425.730286 94.0 529.174988 748.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351513 PEPMASS=559.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Raffinose (delta mass: 56.0336 Da; putative annotation: N/A; putative formula: C2H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B12_Apple_Apple2:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351513 SCANS=29974 56.165798 38.0 59.0131 341.0 71.013397 224.0 73.028999 73.0 75.008202 49.0 79.550598 45.0 83.049896 54.0 85.029404 117.0 87.008003 74.0 87.044998 60.0 89.023903 99.0 96.053902 51.0 99.009003 57.0 99.044502 91.0 99.081001 85.0 100.960503 49.0 101.024101 195.0 112.985603 56.0 113.0243 84.0 123.501198 49.0 130.243103 46.0 136.152496 50.0 145.086395 807.0 161.348801 51.0 165.056396 74.0 175.707306 51.0 181.050903 53.0 187.097595 101.0 189.113998 75.0 197.0466 64.0 327.124512 57.0 361.165894 571.0 523.213379 999.0 523.294189 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351514 PEPMASS=765.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 262.0697 Da; putative annotation: N/A; putative formula: C11H18O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351514 SCANS=29975 83.012802 38.0 97.030998 89.0 101.019402 44.0 113.026604 44.0 143.037506 44.0 155.034607 44.0 161.0466 362.0 162.0522 89.0 163.050293 89.0 171.036301 44.0 179.053406 177.0 180.057098 44.0 181.063705 44.0 183.0224 177.0 201.037704 44.0 225.046494 89.0 243.049698 363.0 261.061615 89.0 263.06601 44.0 265.082489 44.0 273.07251 44.0 281.084595 44.0 283.090912 44.0 285.061707 44.0 303.069397 535.0 327.072815 44.0 341.112915 381.0 342.107788 89.0 343.122314 133.0 345.082703 133.0 363.093109 573.0 387.091095 44.0 403.122192 44.0 405.096985 89.0 423.118896 222.0 465.128113 386.0 483.028107 44.0 507.148285 44.0 525.1521 177.0 543.165405 222.0 567.177917 89.0 583.350281 89.0 585.167725 999.0 589.332886 44.0 623.199829 89.0 627.18811 177.0 645.191406 340.0 683.20343 44.0 685.265686 44.0 705.21991 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351515 PEPMASS=293.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 126.0317 Da; putative annotation: N/A; putative formula: C6H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_097:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351515 SCANS=29976 57.033298 88.0 59.0126 465.0 69.033401 64.0 83.012299 999.0 83.048798 153.0 85.027802 193.0 95.012497 60.0 95.049004 67.0 97.028297 65.0 108.010498 375.0 109.027802 156.0 111.043297 150.0 119.048401 77.0 121.028999 54.0 121.063904 792.0 123.043198 171.0 135.043304 166.0 135.078903 100.0 137.0224 346.0 137.059006 261.0 139.037994 392.0 145.064102 86.0 147.042801 100.0 149.0224 79.0 151.037903 180.0 161.058701 85.0 161.093903 51.0 163.039001 103.0 163.074295 345.0 165.017197 264.0 165.053604 382.0 177.054092 99.0 178.286102 59.0 179.032501 302.0 179.069504 225.0 181.048004 122.0 187.074402 92.0 189.053207 312.0 191.032898 327.0 203.069794 108.0 205.047699 78.0 205.085602 272.0 207.063904 371.0 209.044006 346.0 221.041595 173.0 221.080399 360.0 231.063004 118.0 233.043396 632.0 251.054001 405.0 293.065186 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351516 PEPMASS=399.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 139.987 Da; putative annotation: N/A; putative formula: C5H4N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M4-0803-NEG:scan:4298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351516 SCANS=29977 78.962097 256.0 96.967499 799.0 138.9767 113.0 176.940399 383.0 210.999893 558.0 229.011505 145.0 301.040405 999.0 399.011414 767.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351517 PEPMASS=929.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 750.4565 Da; putative annotation: N/A; putative formula: C52H63O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351517 SCANS=29978 67.017998 15.0 69.0336 29.0 71.012901 288.0 73.028503 55.0 81.033699 63.0 83.013 34.0 83.049301 270.0 85.028801 40.0 87.007797 71.0 89.023399 404.0 93.033203 29.0 95.012802 22.0 95.0494 92.0 97.028503 48.0 97.065002 36.0 99.007896 23.0 101.023399 369.0 107.049103 22.0 107.085701 16.0 109.065002 44.0 113.023499 165.0 119.033997 129.0 119.085701 27.0 121.064903 17.0 121.101501 31.0 123.080597 64.0 125.023499 125.0 131.034393 21.0 133.0495 16.0 133.101303 111.0 135.080597 36.0 139.039307 21.0 143.034195 75.0 161.0448 74.0 163.112198 48.0 179.055298 65.0 189.128098 17.0 199.1483 24.0 217.159302 66.0 221.067001 17.0 235.082199 138.0 251.201706 999.0 253.093002 28.0 261.149597 33.0 263.077911 20.0 279.160187 20.0 287.077515 26.0 305.088287 27.0 397.135406 537.0 415.145813 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351518 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 357.1573 Da; putative annotation: N/A; putative formula: C20H23NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_G5:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351518 SCANS=29979 53.624298 49.0 59.013199 602.0 61.814201 52.0 61.9879 94.0 65.156097 52.0 71.013298 388.0 73.029099 145.0 78.048798 52.0 82.3592 63.0 83.013802 94.0 85.029198 140.0 89.024002 347.0 101.024101 336.0 103.486 59.0 113.024498 146.0 122.037399 93.0 122.733704 55.0 165.056396 241.0 179.072205 83.0 209.060898 60.0 209.995407 57.0 213.868896 56.0 311.828888 59.0 361.166107 999.0 361.207092 99.0 391.177612 97.0 404.002991 67.0 413.854492 67.0 523.21759 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351519 PEPMASS=535.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 3-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxypropyl ester (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_1:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351519 SCANS=29980 67.564499 10.0 81.356003 12.0 117.032898 42.0 121.028 19.0 133.028198 48.0 134.036194 683.0 135.044006 170.0 137.023499 96.0 139.038895 33.0 145.061005 11.0 147.043503 24.0 148.051407 41.0 149.022705 16.0 149.059692 139.0 151.038895 40.0 157.225403 11.0 160.015305 86.0 161.023499 133.0 163.039307 18.0 175.039001 256.0 177.053604 13.0 178.026398 93.0 179.018204 12.0 179.033997 315.0 193.049896 999.0 207.065201 87.0 303.439789 14.0 315.713013 12.0 326.115112 13.0 520.171875 34.0 535.197021 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351520 PEPMASS=255.822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 35.7389 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351520 SCANS=29981 59.0131 131.0 89.022202 24.0 100.040001 158.0 101.024498 68.0 119.036003 309.0 142.0495 38.0 160.060104 16.0 201.834702 248.0 219.845001 251.0 220.082703 86.0 256.058594 999.0 256.093414 10.0 256.233307 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351521 PEPMASS=625.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 284.2347 Da; putative annotation: N/A; putative formula: C17H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:13574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351521 SCANS=29982 50.813999 11.0 54.569801 12.0 59.0131 78.0 59.456799 12.0 59.581902 11.0 62.119499 13.0 62.5023 11.0 63.205502 11.0 64.272003 11.0 66.054398 14.0 69.315201 13.0 71.013298 64.0 74.532898 13.0 84.428497 15.0 85.029198 40.0 87.0084 59.0 87.617599 13.0 89.0177 13.0 89.024101 140.0 91.913002 16.0 99.008698 21.0 100.769997 14.0 100.933197 15.0 101.0242 72.0 113.024399 131.0 115.895103 12.0 115.920799 31.0 119.0998 19.0 120.281097 14.0 122.123596 13.0 130.944 23.0 143.035004 25.0 146.062805 14.0 146.892197 17.0 161.045197 31.0 197.804993 18.0 255.218903 33.0 255.232697 999.0 256.235901 174.0 286.188599 17.0 323.0979 135.0 362.507111 15.0 390.803802 15.0 395.901001 15.0 444.652405 14.0 544.138611 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351522 PEPMASS=353.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 204.1517 Da; putative annotation: N/A; putative formula: C14H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-dda:scan:8998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351522 SCANS=29983 52.302601 15.0 55.0173 27.0 57.032902 38.0 58.004398 28.0 59.012501 359.0 69.032898 22.0 71.012497 256.0 71.0485 37.0 72.991402 40.0 73.028198 184.0 83.012299 33.0 84.019897 58.0 85.028198 195.0 85.064301 22.0 89.023201 92.0 89.572502 14.0 97.028099 22.0 97.064697 69.0 99.043602 29.0 99.079903 22.0 101.023201 849.0 101.059601 267.0 103.038597 15.0 109.064697 155.0 110.912003 45.0 110.974197 57.0 111.079903 25.0 113.022903 20.0 113.0597 128.0 114.176399 14.0 115.074799 35.0 125.059303 54.0 127.075302 208.0 131.033997 94.0 133.048798 18.0 139.075195 90.0 143.070496 158.0 155.070007 29.0 157.086502 24.0 160.975494 20.0 174.655899 14.0 174.991806 89.0 188.970901 21.0 189.007202 16.0 202.986893 61.0 205.107605 999.0 249.097305 32.0 261.390411 15.0 353.172791 21.0 353.19809 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351523 PEPMASS=753.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 559.4439 Da; putative annotation: N/A; putative formula: C28H53N11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351523 SCANS=29984 57.033699 12.0 59.013302 252.0 71.013397 155.0 72.992599 20.0 73.028999 32.0 83.013397 16.0 85.029198 95.0 89.0242 86.0 97.029099 12.0 98.060898 21.0 101.0243 59.0 109.029503 22.0 114.056 11.0 140.071701 45.0 194.103302 176.0 199.170303 400.0 212.201904 361.0 227.201599 11.0 236.201401 14.0 254.212601 22.0 284.223114 13.0 298.2388 52.0 358.259308 52.0 375.275085 33.0 376.270294 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351524 PEPMASS=233.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 66.0105 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:741_1mgmL_neg:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351524 SCANS=29985 63.526299 86.0 70.805298 84.0 81.0336 121.0 100.261299 80.0 121.028603 146.0 123.273399 92.0 125.037102 76.0 133.065002 223.0 143.049698 209.0 149.023605 135.0 158.865997 85.0 161.024002 111.0 161.060303 199.0 171.044296 174.0 189.019302 255.0 189.055405 773.0 204.066605 79.0 222.1884 234.0 233.007401 111.0 233.045593 336.0 233.154602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351525 PEPMASS=355.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0066 Da; putative annotation: N/A; putative formula: C2H4N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351525 SCANS=29986 57.034302 122.0 59.013802 555.0 71.014 370.0 72.993202 377.0 73.029602 285.0 78.959198 209.0 80.965103 105.0 83.014099 152.0 85.029602 351.0 87.008904 374.0 89.024597 216.0 96.960197 192.0 96.969398 125.0 97.0298 159.0 99.008598 106.0 99.044998 118.0 101.024498 295.0 111.008904 256.0 111.045303 144.0 112.040199 124.0 113.024597 351.0 121.065598 111.0 123.045303 144.0 125.0242 111.0 127.040298 165.0 131.0345 104.0 135.081802 165.0 137.060501 125.0 138.056 125.0 143.034607 122.0 149.061096 143.0 161.097504 272.0 163.0616 173.0 163.076004 122.0 177.091797 105.0 179.1082 152.0 187.112106 115.0 205.087204 167.0 205.123703 152.0 216.507599 158.0 223.096802 109.0 231.101501 114.0 249.076096 107.0 249.112198 141.0 309.119812 459.0 311.074585 118.0 311.112091 237.0 355.065613 332.0 355.1026 999.0 355.139496 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351526 PEPMASS=959.718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 618.609 Da; putative annotation: N/A; putative formula: C45H78) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351526 SCANS=29987 80.846901 94.0 87.007797 118.0 89.017799 110.0 89.023499 999.0 93.468597 92.0 93.682198 88.0 101.0233 789.0 101.583199 89.0 113.023399 703.0 119.0336 149.0 161.0448 155.0 179.056503 121.0 192.6203 110.0 271.101807 107.0 305.050812 230.0 353.629913 105.0 377.131897 97.0 388.07431 98.0 401.778687 97.0 514.546021 109.0 526.252625 102.0 541.400818 97.0 635.621826 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351527 PEPMASS=368.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 60.0091 Da; putative annotation: N/A; putative formula: C4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351527 SCANS=29988 51.4911 84.0 56.654999 86.0 57.5723 83.0 59.0126 112.0 69.963203 95.0 71.012398 215.0 85.008698 231.0 85.028099 117.0 87.007301 999.0 92.926697 759.0 94.576202 82.0 94.923599 654.0 98.059898 217.0 113.023102 339.0 120.182701 89.0 124.006699 108.0 127.019501 114.0 138.416702 92.0 146.963501 184.0 157.030594 114.0 167.965103 95.0 170.046097 125.0 187.040894 150.0 188.044205 213.0 188.060593 234.0 249.301697 102.0 308.095001 158.0 368.109314 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351528 PEPMASS=718.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 543.4866 Da; putative annotation: N/A; putative formula: C32H65NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351528 SCANS=29989 53.597198 13.0 54.441299 13.0 57.0336 29.0 59.012798 78.0 61.987301 14.0 71.012901 266.0 72.992104 45.0 75.007698 55.0 79.3358 14.0 79.833801 33.0 79.836197 17.0 85.028603 235.0 87.007896 70.0 88.410202 12.0 89.023399 62.0 89.196999 16.0 90.364799 13.0 92.569397 13.0 95.012901 16.0 99.007797 36.0 101.023201 20.0 103.0028 15.0 109.863197 13.0 113.023598 406.0 117.018303 20.0 152.914993 13.0 175.024307 28.0 188.675797 15.0 193.034607 17.0 197.190598 33.0 199.133408 29.0 200.136398 15.0 225.185806 18.0 241.216995 25.0 243.123596 18.0 255.232605 37.0 303.358612 109.0 303.381012 36.0 331.661499 14.0 388.226898 14.0 475.30249 14.0 522.374512 16.0 524.468079 23.0 542.478882 67.0 595.707886 15.0 604.913574 17.0 700.500916 19.0 718.446411 80.0 718.510681 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351529 PEPMASS=637.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 458.1782 Da; putative annotation: Kanokoside A; putative formula: C21H30O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:4044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351529 SCANS=29990 55.6273 28.0 56.936699 17.0 59.0131 87.0 71.013298 205.0 73.029099 51.0 80.636902 22.0 85.029099 84.0 86.702797 21.0 87.008698 30.0 87.480598 18.0 89.0243 57.0 94.242203 23.0 101.024399 145.0 109.434502 20.0 113.024597 88.0 131.9254 23.0 161.045593 90.0 269.102997 88.0 415.160706 148.0 503.139587 25.0 528.038513 26.0 577.213501 999.0 637.234009 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351530 PEPMASS=551.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 208.0882 Da; putative annotation: Porphobilinogen; putative formula: C10H12N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:8762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351530 SCANS=29991 51.752499 66.0 52.985298 72.0 59.0131 648.0 69.192596 84.0 71.013298 622.0 72.025299 77.0 75.523804 86.0 76.619698 91.0 89.024101 999.0 96.503601 115.0 103.278801 92.0 113.0243 145.0 116.349998 89.0 117.602303 92.0 121.303101 93.0 128.899902 94.0 151.164505 98.0 169.014297 477.0 177.055405 253.0 255.671997 104.0 283.765198 109.0 343.118103 178.0 356.12619 118.0 371.151093 121.0 396.406006 98.0 401.160004 358.0 402.162201 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351531 PEPMASS=431.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 252.172 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_A10:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351531 SCANS=29992 50.4641 47.0 55.591099 59.0 56.769699 57.0 59.013199 999.0 63.107601 60.0 69.033798 83.0 71.013298 216.0 71.581703 60.0 85.028999 78.0 89.023903 77.0 93.930496 62.0 97.066002 90.0 99.008499 69.0 101.024498 84.0 103.003403 463.0 111.082199 91.0 113.024597 184.0 125.096901 214.0 139.075699 70.0 151.881302 67.0 161.0457 74.0 187.097504 461.0 294.5979 75.0 327.123291 89.0 359.960999 74.0 371.209198 130.0 372.497314 84.0 379.267792 71.0 403.236694 84.0 431.226105 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351532 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylulose 5-phosphate (delta mass: 118.064 Da; putative annotation: N/A; putative formula: C6H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351532 SCANS=29993 57.5163 66.0 58.158199 55.0 59.012901 173.0 59.316399 60.0 65.947098 57.0 68.655197 66.0 68.696899 56.0 71.012901 127.0 72.982399 62.0 74.613899 65.0 78.917999 177.0 78.958099 657.0 80.915802 519.0 87.007797 499.0 89.023499 181.0 92.927101 332.0 94.924103 289.0 96.959099 999.0 96.968597 320.0 100.039398 95.0 101.023598 164.0 112.450897 61.0 113.023697 266.0 116.367104 62.0 126.904297 232.0 129.018707 130.0 131.034393 137.0 132.403397 68.0 149.045303 179.0 149.071594 140.0 154.918198 251.0 161.045197 150.0 170.045303 97.0 170.996506 120.0 171.005798 72.0 176.515701 65.0 179.055893 122.0 221.066696 120.0 229.003098 149.0 230.839493 84.0 231.369003 72.0 242.082703 64.0 274.881714 126.0 283.152496 77.0 292.892395 264.0 345.992401 227.0 347.075714 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351533 PEPMASS=341.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 10-Oxomorphine (delta mass: 43.1975 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-01:scan:2593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351533 SCANS=29994 57.245998 77.0 62.0588 90.0 62.830799 80.0 68.077003 100.0 74.717201 85.0 74.746498 82.0 74.844498 85.0 86.550003 83.0 119.025597 93.0 119.242798 88.0 144.178696 96.0 145.942703 92.0 149.272903 104.0 156.779602 113.0 158.851501 109.0 168.632401 95.0 206.898499 152.0 229.002899 100.0 248.895004 94.0 283.264709 999.0 284.267914 215.0 298.1091 108.0 341.306213 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351534 PEPMASS=879.665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IpA - 30.0 eV (delta mass: 691.5937 Da; putative annotation: N/A; putative formula: C43H81NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC02:scan:25745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351534 SCANS=29995 170.058395 120.0 376.6362 120.0 532.146484 120.0 833.649719 289.0 833.677185 999.0 834.64563 385.0 834.659424 156.0 834.668518 806.0 835.058777 156.0 835.164429 120.0 835.614502 265.0 835.6604 770.0 835.706421 132.0 879.656372 963.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351535 PEPMASS=337.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 108.0282 Da; putative annotation: N/A; putative formula: H4N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_2:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351535 SCANS=29996 56.996899 41.0 59.012402 65.0 68.6884 21.0 71.012299 271.0 71.016296 27.0 72.015503 99.0 72.991699 123.0 73.027901 94.0 74.023201 21.0 74.031097 23.0 78.957603 999.0 85.028198 23.0 87.007401 42.0 88.039101 50.0 96.968002 471.0 99.007301 62.0 100.010696 34.0 100.909798 22.0 101.022697 180.0 102.026497 73.0 105.018501 22.0 111.054802 22.0 112.039101 32.0 115.002098 232.0 116.005203 101.0 124.006302 88.0 125.045403 119.0 128.0336 522.0 129.018204 143.0 129.037292 206.0 145.012497 695.0 146.0159 503.0 146.028793 29.0 147.028 379.0 150.978806 70.0 156.028793 39.0 157.060303 31.0 173.055405 54.0 185.992798 102.0 187.071304 153.0 189.002899 53.0 190.0065 58.0 199.071198 45.0 210.999802 73.0 217.080307 92.0 307.113098 53.0 318.992188 42.0 337.001007 59.0 337.051514 533.0 337.124207 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351536 PEPMASS=505.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 312.1732 Da; putative annotation: N/A; putative formula: C20H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ154_neg_1:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351536 SCANS=29997 50.7537 112.0 57.0336 270.0 59.012699 597.0 59.0774 101.0 60.659199 107.0 69.805 103.0 71.012802 198.0 71.049103 151.0 72.992104 296.0 73.028397 167.0 80.916 113.0 80.964302 113.0 83.049004 163.0 85.028297 142.0 85.934196 92.0 87.007599 266.0 87.044098 141.0 89.022903 123.0 90.248299 91.0 96.958801 289.0 97.064697 198.0 99.043999 181.0 109.064697 103.0 111.044197 101.0 113.0233 123.0 115.038696 187.0 125.023399 102.0 125.059402 190.0 126.904099 110.0 149.0961 110.0 175.112198 128.0 186.764999 91.0 203.107193 114.0 205.086395 120.0 224.515396 177.0 225.523407 113.0 270.899902 98.0 296.9133 101.0 303.157288 99.0 311.163788 135.0 331.191315 108.0 355.22879 161.0 417.227509 207.0 443.209015 217.0 461.21521 428.0 469.227509 458.0 505.238586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351537 PEPMASS=565.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 372.1949 Da; putative annotation: N/A; putative formula: C23H24N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:2589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351537 SCANS=29998 57.0331 118.0 59.0126 227.0 70.036598 138.0 71.012299 103.0 72.9916 132.0 73.028 597.0 75.007401 172.0 78.917297 208.0 78.957703 141.0 80.915398 143.0 80.963799 128.0 85.028099 151.0 87.007301 132.0 87.043602 110.0 95.048798 89.0 96.958801 143.0 97.028099 160.0 97.999397 107.0 99.0075 147.0 99.044197 110.0 101.023201 144.0 109.028297 102.0 109.064796 108.0 111.007599 188.0 111.044296 104.0 112.984398 111.0 113.023102 152.0 113.059601 116.0 121.064796 86.0 123.044098 118.0 125.0233 115.0 126.903801 256.0 127.039001 80.0 135.080307 79.0 137.059799 93.0 139.0392 79.0 149.059402 98.0 151.076096 97.0 153.054504 101.0 165.053802 88.0 177.055099 77.0 181.086899 95.0 371.18869 88.0 413.19519 118.0 416.980194 82.0 445.223907 90.0 489.216797 123.0 521.236023 216.0 533.216187 129.0 565.231018 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351538 PEPMASS=267.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 97.2041 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_MERSRFP_0HRS_D_LIPID_058_NEG_24Mar16_Legolas_Mclass:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351538 SCANS=29999 85.236801 144.0 170.022797 126.0 179.356995 171.0 199.126602 132.0 204.149704 191.0 207.218597 341.0 222.168793 257.0 223.262405 999.0 239.134903 178.0 240.238007 265.0 249.151703 409.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351539 PEPMASS=370.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 191.0088 Da; putative annotation: N/A; putative formula: C4H6N3O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-milk:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351539 SCANS=30000 44.997501 200.0 59.013302 599.0 60.0205 171.0 61.986401 999.0 71.009598 171.0 83.015404 171.0 83.957901 171.0 89.022003 799.0 90.027298 200.0 90.475899 171.0 99.008202 171.0 101.026497 400.0 101.150803 171.0 102.0205 171.0 111.021599 200.0 113.020699 400.0 114.022499 171.0 116.562103 171.0 119.031502 400.0 121.948601 171.0 129.019699 171.0 130.025696 200.0 131.038895 171.0 132.035004 200.0 139.993195 171.0 155.006699 171.0 161.050201 171.0 162.050507 171.0 178.009399 171.0 192.063705 171.0 222.079605 171.0 228.020599 171.0 248.981506 599.0 275.969299 171.0 278.993896 171.0 280.955109 171.0 310.27301 171.0 356.023407 171.0 369.889313 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351540 PEPMASS=180.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE (delta mass: 1.9166 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:Neg_6-mix_start-2:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351540 SCANS=30001 59.008701 112.0 66.993301 28.0 68.989998 279.0 70.231499 36.0 70.235397 26.0 71.0084 213.0 73.024399 56.0 83.021202 52.0 85.026199 73.0 87.006104 284.0 87.922501 57.0 92.918404 611.0 92.994102 111.0 94.915398 130.0 94.992302 32.0 97.028503 26.0 99.008301 91.0 101.023598 71.0 103.919098 55.0 108.989601 58.0 112.984802 999.0 114.932999 70.0 116.994904 347.0 122.036301 156.0 125.023598 50.0 130.992096 30.0 132.989594 88.0 136.051804 54.0 136.893295 23.0 136.909103 225.0 136.982803 28.0 138.905396 22.0 138.999695 56.0 140.994995 122.0 151.075699 292.0 152.078796 33.0 159.005295 61.0 160.984695 209.0 161.001099 142.0 161.044907 198.0 162.999603 26.0 178.992294 58.0 179.012299 60.0 179.055405 238.0 179.070694 275.0 179.106598 68.0 180.074493 91.0 180.989395 231.0 181.007599 56.0 181.071304 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351541 PEPMASS=358.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 179.008 Da; putative annotation: N/A; putative formula: C5HN5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351541 SCANS=30002 59.012402 104.0 64.014503 16.0 71.012299 122.0 73.027901 88.0 83.012299 30.0 85.028099 34.0 87.007401 339.0 89.023102 367.0 90.026703 30.0 97.028099 84.0 101.0084 24.0 101.023102 416.0 102.026497 80.0 113.023201 188.0 114.026497 17.0 115.002502 28.0 115.038597 20.0 119.033699 34.0 126.055397 16.0 126.987099 26.0 129.003006 30.0 130.983093 18.0 131.034103 91.0 131.272202 15.0 138.054993 19.0 143.034195 56.0 149.044998 24.0 149.593506 17.0 154.050903 17.0 154.982803 730.0 161.044601 115.0 162.048798 30.0 168.014694 200.0 168.998596 293.0 174.955399 63.0 179.055893 31.0 182.800995 16.0 182.977707 107.0 191.055801 29.0 196.010895 16.0 208.047104 22.0 210.023895 20.0 221.066299 28.0 222.037399 18.0 252.036194 106.0 290.0896 482.0 312.068512 29.0 330.067505 70.0 356.048187 20.0 358.064301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351542 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 212.1049 Da; putative annotation: N/A; putative formula: C11H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351542 SCANS=30003 57.033501 213.0 59.012798 534.0 59.932098 75.0 71.012802 219.0 72.992104 162.0 73.028503 234.0 75.007698 148.0 75.680397 71.0 76.627296 63.0 80.915802 107.0 81.033501 78.0 83.048897 125.0 85.028297 204.0 87.002197 95.0 87.007698 999.0 87.043999 134.0 89.023499 90.0 97.064796 245.0 99.007401 75.0 99.044296 246.0 101.023102 207.0 103.003403 74.0 111.007202 88.0 111.044197 77.0 113.023201 79.0 113.059799 178.0 115.038902 109.0 125.022697 90.0 125.059502 173.0 127.038902 304.0 129.055099 177.0 135.080002 84.0 137.058807 85.0 143.070694 222.0 145.049393 178.0 151.077103 78.0 153.054703 82.0 157.086197 69.0 160.841599 170.0 169.087601 88.0 185.0802 74.0 189.075806 64.0 225.070404 136.0 315.146301 129.0 368.383209 66.0 375.162598 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351543 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 313.142 Da; putative annotation: N/A; putative formula: C19H24NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060065:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351543 SCANS=30004 122.581001 53.0 131.386505 61.0 131.443802 70.0 131.467697 120.0 131.475006 156.0 131.481201 107.0 131.486298 146.0 131.491592 114.0 131.496796 247.0 131.507202 125.0 131.516098 93.0 131.521896 74.0 131.535599 60.0 131.543503 58.0 131.566193 54.0 131.583893 61.0 135.705399 54.0 138.583099 54.0 143.137497 63.0 146.322296 52.0 148.076599 58.0 157.308594 78.0 161.060303 52.0 161.939194 52.0 165.406204 52.0 184.601898 50.0 193.729401 49.0 200.8302 47.0 223.450104 54.0 225.108704 48.0 243.296997 53.0 288.460602 52.0 289.596588 53.0 300.096191 47.0 303.195709 386.0 306.21051 66.0 307.167786 49.0 309.479797 56.0 323.025787 50.0 357.076904 54.0 361.202789 99.0 380.220703 53.0 402.011505 55.0 411.200592 70.0 417.226593 65.0 419.206787 167.0 425.565887 57.0 457.338287 52.0 461.217499 999.0 462.2211 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351544 PEPMASS=990.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nicotinic acid adenine dinucleotide (delta mass: 327.2087 Da; putative annotation: N/A; putative formula: C15H29N5OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-07212018-2:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351544 SCANS=30005 174.979095 122.0 211.003296 122.0 251.047302 122.0 251.203903 122.0 268.394592 122.0 272.944397 122.0 310.100006 122.0 328.049988 365.0 331.662506 122.0 346.058289 244.0 408.00769 122.0 411.786102 122.0 426.03009 122.0 442.07019 122.0 449.015991 122.0 540.064392 999.0 541.049011 122.0 544.238892 122.0 544.581421 122.0 544.91748 122.0 546.440979 122.0 548.115417 122.0 548.598022 122.0 555.969727 122.0 557.27533 122.0 564.044128 122.0 582.358826 122.0 592.981323 122.0 626.275818 122.0 662.098816 122.0 663.079895 122.0 675.078796 122.0 753.181885 122.0 794.641907 122.0 868.236206 244.0 921.957703 122.0 929.056824 122.0 989.630005 122.0 990.016418 122.0 990.287415 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351545 PEPMASS=396.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (delta mass: 102.0392 Da; putative annotation: N/A; putative formula: C2H6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:3716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351545 SCANS=30006 57.0382 144.0 58.042099 45.0 58.062801 12.0 59.016602 157.0 60.021099 18.0 71.016899 30.0 73.033302 10.0 85.030602 10.0 89.026604 21.0 99.046204 215.0 100.050003 92.0 101.026001 135.0 101.0494 18.0 102.028702 52.0 113.0233 11.0 113.029404 12.0 114.028198 12.0 119.038498 13.0 125.024498 128.0 126.028099 66.0 143.035202 29.0 144.036499 26.0 159.030594 37.0 161.046204 186.0 162.049698 134.0 163.049698 16.0 233.104294 31.0 234.107697 39.0 251.114594 341.0 251.323502 14.0 252.118393 999.0 253.120605 63.0 253.131607 30.0 293.130005 33.0 294.129211 102.0 334.162109 34.0 352.179993 14.0 396.161713 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351546 PEPMASS=653.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 294.2199 Da; putative annotation: N/A; putative formula: C18H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:6695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351546 SCANS=30007 72.991798 85.0 123.044296 19.0 133.028595 52.0 134.036697 17.0 135.044098 954.0 161.023499 541.0 179.034195 999.0 191.033798 10.0 197.044998 204.0 219.029495 29.0 223.169296 15.0 311.222595 19.0 341.066803 55.0 491.265015 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351547 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 254.0799 Da; putative annotation: N/A; putative formula: C13H18OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B0:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351547 SCANS=30008 57.034698 91.0 59.014099 188.0 72.993401 192.0 73.0298 114.0 83.050797 69.0 85.0298 86.0 87.009102 152.0 87.045799 62.0 97.030197 55.0 99.045403 74.0 101.024902 63.0 109.066704 56.0 111.045898 72.0 113.025002 59.0 115.040604 61.0 121.066399 73.0 123.045998 55.0 123.082199 57.0 125.061401 73.0 135.082306 80.0 137.061005 80.0 139.040894 73.0 139.077194 57.0 149.061798 59.0 149.098297 80.0 151.076996 85.0 163.077499 68.0 163.113098 54.0 165.092896 58.0 167.072205 66.0 175.113998 157.0 177.093002 63.0 179.072403 62.0 193.087997 69.0 193.123795 80.0 219.103394 130.0 237.114304 116.0 255.123093 62.0 263.093994 114.0 281.10379 212.0 299.110809 126.0 307.08371 62.0 325.0896 188.0 325.139404 106.0 343.093811 212.0 343.141388 131.0 369.075989 292.0 369.128815 77.0 387.088898 999.0 387.13501 639.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351548 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351548 SCANS=30009 65.001999 117.0 65.9972 15.0 66.033699 27.0 71.167 12.0 80.049301 14.0 92.013 80.0 92.0494 115.0 93.020798 17.0 108.044296 278.0 109.015602 11.0 120.044098 244.0 121.015701 69.0 122.023399 999.0 122.0597 19.0 123.026901 11.0 132.044296 14.0 134.023605 39.0 134.059906 152.0 136.039093 19.0 148.038895 21.0 150.054794 70.0 178.050003 400.0 178.066101 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351549 PEPMASS=287.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 110.9926 Da; putative annotation: N/A; putative formula: C4HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P4_D1-D12_NEG:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351549 SCANS=30010 57.556702 19.0 66.9235 19.0 78.124802 17.0 82.302902 17.0 82.588097 19.0 112.338402 20.0 114.478996 21.0 119.556297 18.0 122.5289 19.0 131.037994 98.0 132.044907 491.0 138.764496 21.0 144.0448 999.0 145.053604 42.0 146.060501 240.0 158.060303 138.0 173.516693 71.0 173.526093 297.0 175.087601 34.0 184.037598 28.0 190.654999 17.0 192.784698 18.0 195.794907 19.0 203.9702 21.0 211.455505 17.0 217.466202 19.0 219.076599 141.0 229.847702 20.0 241.058701 293.0 277.8255 18.0 278.145996 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351550 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 91.0113 Da; putative annotation: N/A; putative formula: C2H7NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:4563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351550 SCANS=30011 59.014301 231.0 61.985199 307.0 62.380798 66.0 72.986603 66.0 78.958298 999.0 79.558899 66.0 80.914597 66.0 87.007301 77.0 90.011101 66.0 93.037498 66.0 96.130402 66.0 96.685097 66.0 96.967201 77.0 98.959099 66.0 102.010399 66.0 111.019997 66.0 112.003899 66.0 114.999802 66.0 121.040703 66.0 123.635002 66.0 124.002502 66.0 125.028099 66.0 127.447098 66.0 138.980499 154.0 140.007996 66.0 141.004196 77.0 146.080505 77.0 152.993896 77.0 170.997604 681.0 173.9729 66.0 189.017807 77.0 200.020493 66.0 202.031006 77.0 205.0224 66.0 210.055496 66.0 214.052307 66.0 216.067902 66.0 222.014404 66.0 224.0271 66.0 226.034103 66.0 230.006805 66.0 242.219803 231.0 248.979004 66.0 249.966797 66.0 258.009491 66.0 267.090515 66.0 275.0289 66.0 284.056305 66.0 301.878815 307.0 302.081512 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351551 PEPMASS=567.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 208.073 Da; putative annotation: N/A; putative formula: C5H13N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:3972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351551 SCANS=30012 72.991699 100.0 91.798103 12.0 107.048798 11.0 109.028198 63.0 117.033203 13.0 123.043701 38.0 133.028305 37.0 134.036194 25.0 135.0439 999.0 136.047501 29.0 137.023193 27.0 145.028793 12.0 151.038803 15.0 152.010498 19.0 161.023193 314.0 162.026794 10.0 167.034195 39.0 177.018494 11.0 179.033798 182.0 193.049393 26.0 197.044601 95.0 207.065399 54.0 240.042999 11.0 242.057999 44.0 254.057602 18.0 255.065903 15.0 257.081604 44.0 267.066589 12.0 269.081207 29.0 281.044189 18.0 282.052795 37.0 296.068207 26.0 300.0271 34.0 301.035004 33.0 311.092896 13.0 325.179901 44.0 369.169708 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351552 PEPMASS=362.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE (delta mass: 25.0003 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2GC03crt-10242018-1:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351552 SCANS=30013 62.962799 70.0 78.722 70.0 78.960098 999.0 80.9291 70.0 82.279503 70.0 84.088501 70.0 87.324203 70.0 96.011002 70.0 96.976097 140.0 105.022797 70.0 106.024902 70.0 128.035599 70.0 133.005905 70.0 146.048706 70.0 149.568695 70.0 150.052505 70.0 150.984299 70.0 153.809097 70.0 177.057404 70.0 185.065308 70.0 189.349304 70.0 199.966095 70.0 211.003799 217.0 217.1026 70.0 240.929306 70.0 317.28891 70.0 319.049011 70.0 344.117706 70.0 362.061188 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351553 PEPMASS=346.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Asp (delta mass: 99.0718 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF12-11172018-2:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351553 SCANS=30014 70.068802 111.0 71.000603 111.0 73.038399 111.0 78.9617 111.0 81.440804 111.0 88.043701 259.0 96.010201 999.0 96.457497 259.0 96.614197 111.0 96.967003 111.0 97.112999 111.0 97.378899 111.0 97.886597 111.0 98.075203 111.0 98.192703 111.0 101.023102 111.0 109.029297 111.0 110.011703 111.0 114.023201 111.0 115.003601 629.0 116.076401 111.0 116.574303 111.0 117.496696 111.0 118.164803 111.0 120.940002 111.0 124.036499 111.0 126.971703 111.0 132.028595 888.0 134.031296 111.0 134.407501 111.0 135.276306 111.0 136.5121 111.0 139.090607 111.0 141.104004 259.0 146.888702 111.0 150.985504 111.0 156.944305 111.0 168.031006 518.0 212.108398 999.0 214.291199 111.0 215.081406 111.0 215.914398 111.0 217.033997 111.0 219.193802 111.0 230.108795 111.0 234.846207 111.0 265.824097 111.0 328.105011 888.0 345.854706 111.0 346.154114 259.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351554 PEPMASS=351.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 190.0397 Da; putative annotation: N/A; putative formula: C7H11O4P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351554 SCANS=30015 57.033501 112.0 59.012798 350.0 71.012802 233.0 72.992104 163.0 73.028503 204.0 75.007797 109.0 80.964302 222.0 83.012802 107.0 85.028397 442.0 87.007896 262.0 89.023399 102.0 97.028503 105.0 98.023598 126.0 99.007698 127.0 101.023499 177.0 102.9478 607.0 111.007698 85.0 112.039398 172.0 113.023399 454.0 118.942497 114.0 124.039902 92.0 136.039703 88.0 137.060104 163.0 138.055496 131.0 139.039307 93.0 146.937897 999.0 153.055099 82.0 161.045197 89.0 161.060593 94.0 161.096893 132.0 174.878296 260.0 177.055206 85.0 177.076004 239.0 177.091599 143.0 178.086807 96.0 178.123398 85.0 183.912598 110.0 190.086899 96.0 190.928497 217.0 203.1073 123.0 204.102097 135.0 205.0867 140.0 210.486603 192.0 218.8685 232.0 246.113693 115.0 248.092407 94.0 265.106689 114.0 292.082611 89.0 303.503113 103.0 309.097107 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351555 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 149.094 Da; putative annotation: N/A; putative formula: C8H11N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_H9:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351555 SCANS=30016 53.808899 66.0 55.8633 67.0 59.013199 378.0 69.539803 71.0 71.0131 132.0 72.992599 91.0 73.0289 184.0 81.818199 71.0 83.013496 97.0 87.0448 105.0 92.018204 79.0 93.483704 75.0 96.764297 74.0 99.008499 108.0 99.045097 202.0 104.337997 86.0 105.391098 78.0 111.081703 101.0 115.039703 126.0 123.045502 80.0 125.061302 87.0 125.0979 97.0 153.128693 199.0 157.087601 119.0 168.042892 123.0 174.917007 86.0 179.108505 92.0 197.118301 350.0 199.097794 113.0 211.221497 101.0 213.113602 208.0 215.128693 999.0 223.097504 112.0 241.108902 285.0 248.763397 98.0 259.11911 369.0 259.15799 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351556 PEPMASS=855.672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.6155 Da; putative annotation: N/A; putative formula: C47H80O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:6949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351556 SCANS=30017 83.012802 49.0 85.028503 85.0 87.007797 64.0 89.023598 999.0 89.029999 31.0 95.012703 68.0 101.023598 929.0 101.030502 25.0 113.023499 456.0 119.034103 294.0 125.023697 24.0 131.033905 55.0 143.033997 93.0 149.044296 34.0 161.0448 105.0 179.054703 53.0 282.279388 29.0 305.024414 50.0 305.062195 32.0 364.368805 23.0 366.3703 27.0 367.355194 58.0 392.389404 56.0 443.448212 21.0 648.633179 111.0 675.642822 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351557 PEPMASS=397.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.034 Da; putative annotation: N/A; putative formula: C7H12N2O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351557 SCANS=30018 44.996399 113.0 59.009899 166.0 61.9828 28.0 71.010498 113.0 85.026001 85.0 85.995399 28.0 87.005798 999.0 89.021698 85.0 97.029404 28.0 99.0121 28.0 101.024696 57.0 102.994904 28.0 105.014297 28.0 111.004997 178.0 113.021797 643.0 117.020401 113.0 119.038803 28.0 120.015999 28.0 125.018501 28.0 129.0177 142.0 131.0336 142.0 141.017303 57.0 143.033798 85.0 144.991806 28.0 147.027893 113.0 149.042206 28.0 159.029999 85.0 161.042603 28.0 165.037003 57.0 172.952698 28.0 177.037094 142.0 178.040802 28.0 179.060501 28.0 180.028397 28.0 196.978897 28.0 207.041306 57.0 217.006393 28.0 222.057999 142.0 245.055801 28.0 254.923401 28.0 255.233093 28.0 276.942902 28.0 294.911011 28.0 296.878906 28.0 304.055389 28.0 312.09671 651.0 334.882812 28.0 335.070496 28.0 357.006897 24.0 397.211914 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351558 PEPMASS=619.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060093:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351558 SCANS=30019 299.076996 33.0 305.066406 31.0 311.056 29.0 313.056 23.0 319.046692 11.0 329.066315 81.0 347.076813 325.0 359.077209 21.0 373.056091 18.0 377.087097 129.0 389.087494 19.0 403.067108 21.0 413.087585 29.0 431.098114 21.0 439.066895 26.0 449.10849 175.0 467.11911 539.0 481.076202 13.0 499.087891 999.0 526.004517 19.0 526.071106 39.0 526.126526 21.0 529.098694 648.0 541.098389 97.0 559.109497 42.0 565.098328 64.0 575.139587 11.0 583.10907 21.0 601.116882 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351559 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 266.1168 Da; putative annotation: N/A; putative formula: C15H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B1:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351559 SCANS=30020 57.034698 144.0 59.014099 290.0 72.993401 200.0 73.0298 159.0 79.957802 74.0 80.9655 114.0 83.050598 78.0 85.029503 90.0 87.009102 203.0 87.045303 85.0 96.960701 208.0 97.066399 198.0 99.0457 85.0 111.045998 77.0 113.025002 88.0 115.040298 93.0 123.082001 72.0 125.061501 102.0 135.082504 80.0 137.061203 85.0 139.076706 77.0 149.097702 77.0 151.077698 74.0 161.098007 80.0 177.093307 75.0 189.129807 74.0 205.123901 143.0 205.160706 137.0 221.118301 90.0 223.134903 73.0 231.140503 137.0 233.119095 70.0 249.115005 134.0 249.150894 284.0 267.124603 71.0 267.161499 121.0 275.129913 114.0 293.104309 73.0 293.1409 316.0 293.178589 77.0 311.1138 75.0 311.151489 203.0 319.120789 71.0 323.078888 88.0 337.130615 337.0 337.169495 107.0 355.139496 329.0 355.183197 70.0 381.116791 289.0 399.130005 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351560 PEPMASS=271.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 122.1096 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_lab22_A45M_NEG_MSMS_Rep3:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351560 SCANS=30021 50.300499 98.0 51.949799 95.0 56.9725 87.0 57.509701 99.0 59.013699 644.0 60.2738 87.0 63.801601 87.0 64.401802 92.0 71.013802 152.0 84.833 99.0 87.008598 999.0 92.3741 825.0 97.980003 105.0 101.828201 105.0 104.597099 104.0 111.336403 103.0 115.678398 109.0 135.993896 138.0 139.1129 136.0 146.602997 112.0 151.1129 380.0 163.674896 119.0 168.280197 127.0 199.134003 203.0 211.133804 216.0 235.134003 593.0 253.144104 678.0 271.154114 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351561 PEPMASS=243.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 52.031 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351561 SCANS=30022 59.012699 183.0 68.858101 140.0 69.033302 193.0 71.565102 220.0 74.775597 142.0 80.963799 293.0 95.048798 203.0 107.049004 477.0 107.113098 136.0 109.064598 194.0 111.043503 270.0 111.0802 254.0 119.048599 215.0 121.028198 155.0 125.059097 564.0 137.059402 999.0 150.3246 142.0 181.050095 174.0 199.059906 542.0 202.932907 133.0 217.806702 146.0 243.0168 335.0 243.049698 769.0 243.122406 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351562 PEPMASS=204.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 10.9978 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0094_1:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351562 SCANS=30023 56.0527 51.0 57.577999 48.0 57.5868 49.0 57.626202 52.0 59.0126 338.0 60.558399 49.0 71.010696 66.0 71.012703 617.0 72.991898 384.0 73.028198 60.0 74.149902 52.0 75.007599 275.0 83.012604 104.0 85.028198 63.0 86.489601 52.0 87.0075 188.0 87.317101 48.0 89.023003 70.0 95.906898 52.0 99.007599 373.0 99.924599 102.0 101.023102 88.0 103.002403 63.0 104.1129 49.0 106.152397 48.0 107.434402 49.0 109.017097 51.0 111.007301 183.0 112.263496 48.0 112.986603 132.0 114.9841 517.0 115.002502 999.0 115.919701 62.0 117.017998 133.0 126.054802 183.0 127.002502 68.0 129.018005 191.0 133.008102 48.0 137.973404 50.0 142.997498 316.0 145.012894 177.0 154.997299 163.0 158.974197 116.0 159.962402 52.0 173.007996 99.0 175.023605 121.0 180.662994 49.0 199.071106 50.0 203.082596 57.0 204.032806 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351563 PEPMASS=397.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.0597 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:2276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351563 SCANS=30024 44.9972 48.0 55.0172 16.0 57.034698 16.0 58.836102 14.0 59.013 48.0 59.6017 14.0 61.9883 16.0 71.011597 64.0 72.988701 16.0 75.007599 32.0 81.030701 14.0 84.016701 14.0 85.025803 94.0 86.737099 32.0 87.005699 999.0 87.916496 14.0 89.0242 136.0 89.873497 14.0 90.438004 14.0 91.199997 14.0 91.319504 14.0 92.928802 14.0 93.030403 14.0 94.7257 14.0 95.014503 32.0 97.022301 32.0 99.004898 48.0 101.028801 16.0 105.019897 32.0 109.026604 32.0 111.010696 80.0 112.012497 14.0 113.021698 346.0 115.005501 16.0 117.017197 155.0 119.043198 16.0 125.019897 32.0 129.019104 80.0 131.030197 64.0 141.018707 64.0 143.026901 16.0 147.032806 96.0 149.045395 32.0 153.021194 32.0 159.028107 64.0 165.038605 16.0 171.026505 16.0 177.036896 80.0 219.041901 16.0 397.247894 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351564 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 144.0422 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351564 SCANS=30025 57.0331 73.0 57.3988 31.0 59.012501 266.0 65.509201 31.0 70.040199 145.0 71.012497 509.0 73.028099 41.0 74.0233 300.0 75.724998 38.0 76.442902 39.0 79.955803 41.0 80.0494 46.0 80.963898 55.0 81.815002 39.0 83.012497 50.0 85.028198 281.0 87.0075 53.0 89.023201 63.0 94.028503 99.0 95.012604 101.0 96.775299 33.0 96.781097 45.0 96.9589 47.0 99.007301 64.0 101.023201 56.0 109.789703 37.0 110.8293 37.0 113.023003 477.0 116.070099 235.0 123.007004 45.0 136.038895 364.0 143.0336 42.0 150.054504 113.0 150.065994 38.0 151.002304 80.0 161.044098 83.0 166.026398 36.0 166.0495 83.0 168.064301 45.0 181.049896 74.0 194.533096 36.0 206.045105 400.0 217.088104 53.0 248.093094 123.0 323.096405 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351565 PEPMASS=339.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 146.2459 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_icMERS_48HRS_4_Lipid_014_NEG_23Nov16_Precious_HSS-T3_A924:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351565 SCANS=30026 101.183098 15.0 141.307007 17.0 163.247498 131.0 177.093506 29.0 194.084702 42.0 197.256805 35.0 199.039902 15.0 211.332001 33.0 212.138901 45.0 218.340897 22.0 225.245895 25.0 226.457001 10.0 236.327896 24.0 238.4077 27.0 239.344101 50.0 241.0858 35.0 243.170898 24.0 245.445404 24.0 251.241898 13.0 253.347504 56.0 254.389297 12.0 255.393997 67.0 257.369385 33.0 261.027191 21.0 263.269287 74.0 264.159607 12.0 265.356598 54.0 266.996704 15.0 277.441895 103.0 279.286285 22.0 281.198914 23.0 282.506409 19.0 283.421997 23.0 294.160492 60.0 295.257996 125.0 296.18399 18.0 297.569885 14.0 309.142395 36.0 312.173615 39.0 319.256287 17.0 320.386993 44.0 321.30191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351566 PEPMASS=822.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 673.3302 Da; putative annotation: N/A; putative formula: C45H43N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351566 SCANS=30027 59.012798 108.0 71.012901 66.0 85.028503 42.0 89.023499 90.0 101.0233 91.0 111.241402 40.0 111.812698 35.0 112.428398 39.0 113.023499 65.0 114.510201 36.0 119.034103 152.0 124.0392 39.0 127.0504 68.0 128.034302 76.0 131.034195 68.0 142.050995 85.0 145.097702 89.0 153.619797 35.0 220.147095 36.0 293.845306 46.0 416.214813 999.0 513.376709 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351567 PEPMASS=373.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 240.0998 Da; putative annotation: N/A; putative formula: C12H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ151_neg_1:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351567 SCANS=30028 57.0336 212.0 59.012798 397.0 71.012802 155.0 71.049202 165.0 72.992104 430.0 73.028503 292.0 75.007698 141.0 79.9562 139.0 80.964203 254.0 83.049202 213.0 85.028397 226.0 87.007797 453.0 95.049004 168.0 97.028503 181.0 97.065002 138.0 99.007896 173.0 99.044197 235.0 101.023399 187.0 109.064499 154.0 111.044296 165.0 113.023697 312.0 113.059601 141.0 115.0392 142.0 123.080498 140.0 125.023499 157.0 125.059898 175.0 135.080597 165.0 137.059998 163.0 139.075104 155.0 165.091293 143.0 179.107193 175.0 179.143295 175.0 181.086594 147.0 205.123398 181.0 218.376099 151.0 218.402298 423.0 223.134201 265.0 249.112793 185.0 267.124115 341.0 267.160004 170.0 285.134613 193.0 311.114014 329.0 311.1492 248.0 329.121887 229.0 337.128815 169.0 337.167694 140.0 355.1026 337.0 355.142914 161.0 373.102112 999.0 373.149811 779.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351568 PEPMASS=369.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 174.141 Da; putative annotation: N/A; putative formula: C13H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H7:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351568 SCANS=30029 59.013302 613.0 59.1749 140.0 60.171299 124.0 71.013496 625.0 73.0289 168.0 85.029404 344.0 89.024101 999.0 90.380501 152.0 101.024696 459.0 103.700302 140.0 113.024498 260.0 119.035698 226.0 137.098495 159.0 149.227295 142.0 169.942307 157.0 177.030594 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351569 PEPMASS=558.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 405.216 Da; putative annotation: N/A; putative formula: C23H35NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:32:scan:3361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351569 SCANS=30030 71.014 262.0 72.993401 95.0 73.029701 249.0 75.009102 143.0 83.050598 141.0 85.029999 90.0 87.009399 100.0 95.051003 94.0 97.030502 180.0 99.009903 67.0 107.051399 137.0 108.023003 101.0 109.0308 427.0 109.0672 98.0 111.0466 91.0 113.025803 69.0 121.030197 71.0 121.066902 145.0 123.046402 121.0 124.017097 42.0 125.025002 164.0 126.0569 70.0 127.040398 168.0 133.066498 123.0 135.045807 92.0 136.016693 185.0 137.024704 105.0 137.061005 81.0 147.081696 78.0 149.060196 91.0 153.019302 116.0 161.060303 80.0 171.080093 68.0 173.059097 83.0 175.0746 80.0 187.075302 102.0 187.0961 74.0 213.091095 90.0 366.172913 140.0 368.18811 95.0 422.196106 83.0 434.195709 88.0 436.212189 193.0 448.212799 42.0 452.209015 156.0 454.222107 100.0 466.224609 42.0 476.209015 294.0 494.219604 457.0 512.22937 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351570 PEPMASS=501.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 160.0328 Da; putative annotation: N/A; putative formula: C5H10N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351570 SCANS=30031 50.597099 13.0 69.537598 16.0 71.013298 26.0 80.598801 17.0 86.388901 16.0 101.0242 24.0 129.019897 15.0 133.029495 187.0 135.045197 249.0 138.244598 17.0 159.026199 97.0 159.046295 30.0 161.024399 693.0 161.040894 68.0 177.056595 42.0 179.035202 291.0 205.031006 161.0 218.444504 16.0 279.748413 15.0 293.083008 43.0 321.079102 77.0 331.650909 17.0 339.085693 110.0 501.142303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351571 PEPMASS=433.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 95.9021 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351571 SCANS=30032 85.946899 127.0 94.892403 136.0 94.980698 523.0 95.983902 146.0 99.906799 174.0 99.925301 405.0 100.933899 564.0 101.9058 118.0 101.9347 263.0 102.938301 123.0 109.054199 118.0 110.921204 200.0 110.932701 153.0 111.948898 166.0 115.901497 340.0 116.910301 999.0 116.929001 265.0 117.911003 241.0 125.929802 144.0 129.915894 200.0 132.904602 394.0 134.902695 105.0 155.922699 161.0 156.950302 334.0 167.963196 151.0 174.054703 278.0 192.047897 291.0 198.963196 131.0 211.0383 110.0 221.091003 112.0 225.965393 183.0 253.003204 127.0 255.113693 136.0 265.151794 123.0 266.153595 112.0 291.099213 118.0 291.973297 168.0 297.02771 196.0 317.976501 140.0 327.054413 103.0 357.21701 123.0 371.017395 233.0 372.949402 142.0 388.026489 116.0 389.023987 825.0 390.029114 558.0 391.02829 207.0 397.17691 112.0 415.186401 136.0 431.201111 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351572 PEPMASS=565.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 354.2425 Da; putative annotation: N/A; putative formula: C21H30N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:3723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351572 SCANS=30033 51.082298 87.0 57.3895 96.0 59.012798 999.0 68.448799 80.0 71.012802 661.0 73.028503 91.0 85.028397 161.0 87.007797 97.0 87.669502 80.0 88.694702 85.0 89.023499 437.0 96.430702 82.0 97.051498 96.0 99.743599 86.0 101.023499 501.0 113.023598 286.0 119.033997 307.0 132.679901 83.0 134.605194 83.0 138.832199 109.0 143.345795 101.0 149.0784 96.0 151.0224 105.0 161.406494 101.0 184.686493 88.0 194.777298 95.0 201.149094 126.0 211.091705 124.0 216.128098 86.0 218.548706 199.0 218.556198 142.0 257.955505 99.0 268.178406 91.0 335.428802 104.0 357.265015 341.0 410.949493 98.0 514.388306 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351573 PEPMASS=515.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 336.2716 Da; putative annotation: N/A; putative formula: C19H36N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N2:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351573 SCANS=30034 72.991997 40.0 84.020302 40.0 85.028297 999.0 87.007698 127.0 89.023201 802.0 95.012703 47.0 99.007599 430.0 99.0439 148.0 101.0233 742.0 103.919098 296.0 104.926804 166.0 111.0075 136.0 113.0233 527.0 119.033897 449.0 125.023499 195.0 129.018295 215.0 130.085999 119.0 131.033997 120.0 137.022995 41.0 137.095505 43.0 143.033905 95.0 147.0289 135.0 149.044296 205.0 158.937195 127.0 161.022995 38.0 161.044296 130.0 167.0336 134.0 168.005402 61.0 191.019394 426.0 191.055801 58.0 193.0495 48.0 205.034607 48.0 205.123398 140.0 209.0298 950.0 214.9646 45.0 216.980499 277.0 223.045898 144.0 249.061096 508.0 250.066498 91.0 253.050705 244.0 260.970398 111.0 267.071991 184.0 269.047394 272.0 335.186615 266.0 336.190887 40.0 338.980804 53.0 340.975891 167.0 373.150085 56.0 515.181519 74.0 515.25 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351574 PEPMASS=704.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 402.2729 Da; putative annotation: N/A; putative formula: C20H38N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A12_GA12_01_3303:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351574 SCANS=30035 110.0597 24.0 112.244499 16.0 123.055199 14.0 125.071999 38.0 130.048203 74.0 141.067993 166.0 142.052002 56.0 142.089401 53.0 154.093002 27.0 165.557297 13.0 171.119705 33.0 196.101501 50.0 197.091599 28.0 198.075607 138.0 215.106003 89.0 228.097595 42.0 241.127808 26.0 267.122009 27.0 278.154907 30.0 284.127899 90.0 327.158691 21.0 340.153595 258.0 354.180298 21.0 554.40509 27.0 586.413086 14.0 653.802429 11.0 660.425171 999.0 661.430176 38.0 662.764099 15.0 704.407898 195.0 704.588318 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351575 PEPMASS=391.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 86.159 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_Project03_P_A_QC_NIST_L_012_NEG_12Oct17_Lola-WCSH5805:scan:104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351575 SCANS=30036 287.116089 56.0 297.2164 93.0 309.023407 155.0 331.247986 999.0 332.260101 239.0 373.833313 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351576 PEPMASS=515.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 321.9646 Da; putative annotation: N/A; putative formula: C11H14OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351576 SCANS=30037 57.033199 72.0 59.0126 377.0 71.012497 328.0 72.991699 193.0 75.007301 181.0 79.955902 194.0 85.028099 545.0 87.0075 206.0 88.039101 69.0 89.023003 135.0 91.021004 71.0 93.033203 330.0 95.012497 166.0 96.958801 426.0 99.007401 220.0 103.002403 81.0 108.044197 86.0 111.0439 77.0 113.023102 748.0 115.002197 67.0 117.018097 72.0 118.964996 170.0 125.0233 118.0 127.050201 71.0 128.0345 105.0 134.045898 489.0 135.043503 138.0 145.060806 438.0 146.960602 168.0 148.039597 181.0 149.059692 69.0 152.034195 121.0 153.054794 119.0 165.018204 78.0 167.019806 86.0 168.029205 80.0 168.980499 112.0 172.990601 999.0 173.994095 73.0 174.955399 219.0 175.024307 117.0 179.056793 191.0 193.034302 84.0 193.049301 96.0 196.976196 125.0 218.9888 79.0 227.997192 173.0 233.012207 168.0 249.007904 78.0 321.058289 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351577 PEPMASS=267.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (delta mass: 8.9844 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351577 SCANS=30038 66.843102 23.0 70.218498 18.0 76.449997 23.0 82.626198 15.0 87.2883 17.0 93.794502 15.0 96.524902 22.0 96.962402 39.0 98.963898 21.0 140.384201 17.0 149.652893 23.0 150.346893 16.0 150.736603 15.0 157.899597 18.0 160.162506 20.0 178.427704 16.0 179.817398 16.0 185.819397 15.0 193.878998 16.0 194.463806 17.0 195.044693 289.0 196.050293 37.0 196.493301 16.0 197.021698 62.0 197.583801 19.0 205.207504 18.0 207.051102 23.0 210.026794 17.0 210.737 17.0 211.039795 251.0 212.0439 51.0 213.978699 21.0 223.039307 17.0 223.1745 29.0 224.043106 23.0 235.393295 17.0 237.302795 16.0 238.021301 20.0 238.125198 19.0 238.515305 15.0 238.900208 31.0 239.034103 999.0 240.0392 113.0 252.057907 20.0 255.523102 16.0 265.009796 51.0 265.983795 18.0 266.145996 81.0 267.034088 143.0 267.142395 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351578 PEPMASS=437.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 273.1399 Da; putative annotation: N/A; putative formula: C13H23NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:7889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351578 SCANS=30039 154.105301 63.0 164.071701 97.0 363.184601 288.0 365.191315 289.0 393.184601 999.0 393.200897 200.0 419.115387 309.0 437.132385 263.0 437.205902 158.0 437.229492 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351579 PEPMASS=225.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-histamine; LC-tDDA; CE20 (delta mass: 73.0169 Da; putative annotation: N/A; putative formula: C2H3NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C6:scan:6763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351579 SCANS=30040 58.029701 427.0 62.516102 111.0 63.4202 121.0 67.360001 112.0 69.133698 128.0 75.530098 121.0 80.0383 365.0 80.267799 131.0 81.041801 221.0 81.046303 398.0 82.0494 235.0 90.017097 138.0 91.974602 130.0 93.0466 133.0 94.049896 302.0 98.192299 159.0 98.277496 114.0 110.073898 990.0 111.070702 172.0 111.077202 999.0 138.039703 192.0 154.063507 477.0 155.067398 775.0 157.247894 145.0 190.880402 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351580 PEPMASS=256.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 66.9042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ110:scan:8555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351580 SCANS=30041 52.131901 53.0 52.132401 88.0 52.132801 103.0 52.133301 87.0 52.133701 48.0 84.908096 40.0 84.909103 76.0 84.910004 91.0 84.910896 76.0 84.911903 42.0 85.051102 40.0 85.052002 74.0 85.053001 93.0 85.053902 84.0 85.054901 54.0 110.985603 54.0 110.987 85.0 110.988403 94.0 110.989799 76.0 110.991203 41.0 182.948105 40.0 182.951004 86.0 182.953995 110.0 182.957001 93.0 182.9599 48.0 190.043701 42.0 190.046799 74.0 190.050003 87.0 190.053101 74.0 190.056305 44.0 210.938202 114.0 210.941803 435.0 210.945496 767.0 210.949203 999.0 210.952896 769.0 210.956604 450.0 210.960205 157.0 210.963898 56.0 210.967606 34.0 228.946899 29.0 228.951096 77.0 228.955307 194.0 228.959396 265.0 228.963593 217.0 228.967697 122.0 228.971893 49.0 228.976105 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351581 PEPMASS=792.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 38:4 (delta mass: 207.0703 Da; putative annotation: N/A; putative formula: C7H9N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_3_NEG_C18:scan:11558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351581 SCANS=30042 59.013599 31.0 78.958801 85.0 168.043198 82.0 205.196198 20.0 224.069901 59.0 255.233704 120.0 259.243591 88.0 281.24939 741.0 281.285614 16.0 285.259308 10.0 303.233887 999.0 329.209686 13.0 329.249603 142.0 488.315704 10.0 506.325104 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351582 PEPMASS=499.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 306.169 Da; putative annotation: N/A; putative formula: C15H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351582 SCANS=30043 55.0186 51.0 59.013699 549.0 60.647598 42.0 64.911301 43.0 71.013702 408.0 72.993103 102.0 75.009102 197.0 79.957603 339.0 80.965599 95.0 85.0299 464.0 87.009201 81.0 99.009499 128.0 113.025597 408.0 114.899696 52.0 124.008904 74.0 138.032394 66.0 143.108597 999.0 151.331207 52.0 175.025406 110.0 177.582504 52.0 181.037399 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351583 PEPMASS=282.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 131.0042 Da; putative annotation: N/A; putative formula: C4H5NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Pool001:scan:6132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351583 SCANS=30044 58.5919 84.0 59.0126 984.0 68.6418 74.0 71.012703 317.0 75.463997 89.0 87.007599 80.0 89.0233 410.0 96.044296 505.0 100.0215 85.0 101.0233 971.0 114.055 963.0 119.033798 868.0 125.295197 80.0 126.536003 82.0 128.033798 81.0 129.988907 83.0 162.022095 999.0 185.388397 88.0 199.990005 84.0 216.846695 95.0 236.476501 100.0 238.075699 163.0 243.810196 93.0 282.065308 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351584 PEPMASS=375.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 166.0265 Da; putative annotation: N/A; putative formula: C8H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:4940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351584 SCANS=30045 57.0331 27.0 59.012199 26.0 67.017502 72.0 69.5438 129.0 72.5093 24.0 81.033203 56.0 83.049004 35.0 92.457298 24.0 93.033096 26.0 96.776604 34.0 96.782097 22.0 107.048698 115.0 123.080399 122.0 133.018997 34.0 133.028107 425.0 134.035995 227.0 135.0439 59.0 137.022797 48.0 149.059601 211.0 161.023407 32.0 167.070007 202.0 176.046707 105.0 177.017502 70.0 178.026505 29.0 179.070404 43.0 190.997894 29.0 191.069702 95.0 193.049606 694.0 203.033905 71.0 221.044693 52.0 235.060303 41.0 236.067505 39.0 331.118988 999.0 331.154785 97.0 332.119293 28.0 343.116486 31.0 375.106903 374.0 375.14801 72.0 375.241211 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351585 PEPMASS=953.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 774.4204 Da; putative annotation: N/A; putative formula: C43H58N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351585 SCANS=30046 71.012604 515.0 89.023003 854.0 97.028503 168.0 101.023201 342.0 110.790001 135.0 112.984802 179.0 113.023201 301.0 115.038902 170.0 119.033699 414.0 126.031197 146.0 142.885895 137.0 143.033707 212.0 161.046799 127.0 433.091797 136.0 441.337189 511.0 489.638611 154.0 567.371826 718.0 568.374817 192.0 724.396973 135.0 776.110413 144.0 838.812622 159.0 953.474304 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351586 PEPMASS=575.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 414.385 Da; putative annotation: N/A; putative formula: C29H50O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:23166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351586 SCANS=30047 55.019901 31.0 59.018002 137.0 59.022499 53.0 59.036598 21.0 71.016403 370.0 73.031898 82.0 73.038498 59.0 85.034203 158.0 85.040901 76.0 85.084503 25.0 99.009102 123.0 101.025902 509.0 101.0438 28.0 101.116898 14.0 110.973 43.0 113.024101 219.0 119.026604 15.0 159.032394 138.0 161.047501 174.0 171.105392 108.0 275.206909 114.0 277.218414 263.0 279.230804 846.0 280.231201 46.0 281.249512 999.0 293.207611 258.0 295.233398 224.0 310.980804 36.0 311.223389 411.0 400.867096 288.0 443.091492 346.0 445.377289 87.0 545.143372 128.0 575.198975 247.0 575.357117 132.0 575.388489 164.0 575.416321 132.0 575.449524 66.0 575.50531 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351587 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 252.1008 Da; putative annotation: N/A; putative formula: C14H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230823_NEG_B3:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351587 SCANS=30048 57.034801 78.0 59.014099 148.0 72.993401 119.0 73.0299 91.0 83.050499 305.0 85.0299 45.0 87.009102 135.0 87.045601 48.0 99.0457 49.0 109.066498 44.0 111.045898 55.0 113.025299 71.0 115.040497 70.0 116.929199 80.0 125.061501 54.0 127.040604 96.0 130.087799 105.0 135.082306 52.0 149.098099 56.0 151.077499 45.0 163.113403 51.0 165.093399 44.0 167.072403 46.0 175.113998 48.0 177.092804 47.0 191.108902 73.0 191.145203 129.0 207.140106 48.0 217.123703 99.0 235.099503 45.0 235.134903 216.0 243.171997 159.0 249.072205 51.0 253.145294 103.0 257.151794 577.0 261.11441 82.0 279.124786 238.0 279.161804 97.0 297.135315 165.0 297.174713 55.0 323.114288 223.0 323.152893 108.0 341.121307 257.0 341.162415 102.0 341.205994 334.0 367.097992 275.0 367.149109 48.0 385.112091 999.0 385.156006 428.0 385.2005 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351588 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 414.2884 Da; putative annotation: N/A; putative formula: C25H38N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351588 SCANS=30049 59.012199 94.0 71.0121 190.0 72.9916 431.0 75.007103 74.0 78.957397 60.0 85.027901 145.0 86.657898 79.0 87.007301 67.0 105.0177 163.0 106.601402 62.0 110.4375 55.0 112.9842 999.0 113.023003 293.0 149.059799 202.0 160.631607 64.0 161.008408 112.0 175.024506 112.0 176.083099 136.0 181.077103 55.0 263.810211 63.0 271.226898 56.0 287.754913 65.0 297.242615 96.0 392.477692 61.0 453.339813 140.0 471.347198 192.0 539.337524 320.0 607.378479 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351589 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351589 SCANS=30050 50.431301 54.0 57.0336 119.0 59.012901 261.0 69.033501 88.0 71.012901 249.0 72.992104 292.0 73.028397 275.0 75.007698 276.0 83.049797 102.0 85.028503 212.0 86.023598 53.0 87.007896 151.0 87.043999 80.0 89.023598 111.0 95.0495 89.0 97.028503 171.0 97.064598 76.0 99.007896 60.0 99.044098 237.0 101.023399 136.0 107.0494 72.0 109.028099 109.0 111.043999 176.0 112.039902 70.0 113.023499 129.0 113.059898 83.0 115.0392 81.0 123.044296 135.0 125.060204 186.0 125.505699 54.0 127.039597 58.0 131.033798 72.0 134.441406 54.0 137.060104 159.0 141.055496 78.0 151.076004 141.0 164.518707 59.0 184.546494 59.0 225.642807 120.0 244.639297 69.0 289.122101 183.0 315.110199 208.0 333.116699 999.0 333.157013 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351590 PEPMASS=299.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 133.1147 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-017111394_L_087_NEG_10Oct16_Lola-WCSH8005:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351590 SCANS=30051 73.134102 25.0 87.152397 17.0 95.187302 18.0 97.073196 18.0 99.157097 25.0 113.167297 44.0 126.106499 87.0 127.042099 71.0 129.122498 39.0 135.086304 26.0 137.112106 23.0 141.100403 23.0 142.165894 17.0 155.013702 23.0 165.111801 35.0 166.0867 62.0 167.151901 71.0 169.275497 32.0 175.143204 18.0 181.050705 35.0 183.304794 33.0 185.126907 49.0 187.253403 17.0 195.214203 118.0 197.111496 37.0 199.1409 28.0 201.106003 26.0 207.179901 34.0 211.093903 36.0 213.220901 16.0 215.237198 19.0 217.062607 281.0 225.136993 68.0 227.138504 75.0 237.245499 113.0 239.178696 335.0 241.129196 122.0 243.259705 17.0 251.215103 35.0 253.130798 38.0 255.216599 530.0 257.228485 98.0 263.144409 67.0 269.243591 32.0 271.364807 23.0 281.169891 999.0 281.779785 32.0 282.924988 20.0 298.292511 54.0 299.165588 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351591 PEPMASS=517.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 135.058 Da; putative annotation: N/A; putative formula: C2H9N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351591 SCANS=30052 57.354 125.0 59.012299 685.0 71.012497 282.0 72.991699 170.0 75.007004 148.0 80.316704 136.0 82.406898 147.0 86.829498 149.0 87.007301 142.0 89.023003 416.0 91.729202 139.0 98.550201 162.0 99.0439 173.0 101.023102 224.0 113.022598 200.0 123.044098 237.0 134.044495 157.0 137.0224 161.0 145.722397 153.0 151.039307 172.0 234.160995 172.0 247.446304 174.0 278.117188 194.0 323.153412 219.0 335.099091 201.0 499.181213 188.0 517.191528 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351592 PEPMASS=596.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 405.1189 Da; putative annotation: N/A; putative formula: C16H24NO9P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351592 SCANS=30053 83.012604 30.0 84.0205 22.0 85.028297 999.0 86.031601 61.0 101.023201 19.0 111.007599 172.0 112.011002 13.0 121.028 14.0 129.018295 452.0 130.021805 31.0 138.031494 11.0 139.002701 14.0 147.029007 226.0 148.032501 14.0 149.023499 29.0 153.054794 67.0 164.046997 100.0 165.054794 26.0 173.008301 52.0 175.039001 40.0 179.070496 22.0 182.021103 15.0 191.019104 106.0 193.050201 12.0 195.065796 11.0 196.036804 11.0 197.044998 267.0 198.048203 30.0 205.050095 46.0 208.037399 22.0 209.029694 41.0 211.061493 11.0 222.052597 16.0 223.060898 263.0 224.064407 40.0 237.076797 26.0 265.071808 64.0 269.045807 13.0 291.087097 11.0 327.072388 15.0 341.10321 11.0 399.132996 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351593 PEPMASS=384.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 135.8722 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-11-Neg_01_5825:scan:4290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351593 SCANS=30054 112.985397 949.0 113.121597 57.0 113.151001 44.0 113.400398 63.0 113.786201 52.0 113.989601 127.0 114.293999 68.0 114.621201 72.0 133.343201 52.0 150.197601 50.0 152.978104 323.0 154.973404 999.0 155.540604 44.0 194.967407 194.0 196.962402 111.0 204.972794 122.0 214.9729 168.0 248.9617 137.0 249.083801 52.0 249.964706 116.0 250.477005 61.0 288.952515 325.0 290.032013 61.0 383.007202 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351594 PEPMASS=327.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 175.1855 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crt-10062018-2:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351594 SCANS=30055 73.032997 83.0 75.010201 83.0 81.034401 83.0 83.050903 222.0 85.936798 83.0 99.927803 83.0 101.500397 83.0 108.060097 83.0 111.010597 83.0 119.039902 83.0 127.040604 83.0 134.059799 83.0 135.047195 83.0 146.935898 83.0 151.488297 83.0 155.4776 83.0 167.053101 83.0 168.016098 83.0 174.955597 83.0 183.019699 83.0 184.019897 83.0 185.018997 83.0 185.120804 83.0 186.128601 83.0 186.527496 83.0 193.977097 83.0 198.028702 83.0 199.029205 83.0 211.209503 83.0 229.108795 83.0 255.242401 83.0 265.260193 83.0 266.180695 83.0 268.213715 83.0 269.261993 83.0 271.041687 83.0 281.236511 139.0 282.255493 83.0 283.204987 83.0 286.990112 83.0 297.2612 83.0 305.875702 83.0 308.260406 83.0 309.247711 722.0 309.83139 83.0 310.24649 222.0 311.902191 83.0 312.970215 83.0 314.105103 83.0 327.25769 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351595 PEPMASS=853.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 674.5997 Da; putative annotation: N/A; putative formula: C47H78O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SPC-WM_n:scan:6295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351595 SCANS=30056 83.0131 53.0 85.028603 87.0 87.008102 63.0 89.023598 999.0 89.028702 19.0 95.013199 60.0 97.028702 13.0 99.007896 12.0 101.023598 924.0 113.014198 12.0 113.023598 453.0 113.0327 11.0 119.034103 257.0 125.0242 20.0 131.034302 50.0 143.034103 103.0 149.044495 25.0 161.045105 101.0 179.055893 71.0 237.222504 14.0 263.237488 22.0 305.03891 53.0 347.334015 11.0 364.355011 21.0 365.342194 70.0 390.375305 68.0 406.371796 14.0 628.600525 14.0 646.614075 177.0 714.619019 11.0 808.669128 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351596 PEPMASS=578.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 385.3443 Da; putative annotation: N/A; putative formula: C25H43N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351596 SCANS=30057 51.7486 91.0 54.5023 103.0 56.374901 85.0 59.013599 999.0 60.1619 97.0 64.708 103.0 68.998398 108.0 71.013901 931.0 72.992798 140.0 75.008797 489.0 81.034698 105.0 85.029503 579.0 87.008598 525.0 89.024597 194.0 95.013603 173.0 99.008904 217.0 113.024597 731.0 125.9076 119.0 154.187393 112.0 175.024506 194.0 209.817703 115.0 308.798798 117.0 335.87381 132.0 345.2099 123.0 361.349701 142.0 397.927704 114.0 403.358795 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351597 PEPMASS=161.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 12.0729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F2:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351597 SCANS=30058 50.580399 46.0 55.0182 58.0 57.033901 58.0 58.005199 71.0 59.013199 834.0 71.013397 515.0 72.992401 74.0 73.028999 613.0 83.013603 128.0 85.029198 559.0 89.024002 112.0 95.013603 81.0 95.299004 43.0 99.008499 128.0 99.081398 77.0 101.024399 145.0 104.592796 51.0 113.024597 189.0 113.097198 349.0 125.097099 85.0 127.076599 89.0 129.092194 999.0 131.034897 159.0 140.189102 65.0 141.092102 282.0 143.1073 59.0 160.8927 173.0 161.046005 111.0 161.097504 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351598 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 2.3813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S065:scan:21010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351598 SCANS=30059 113.024399 95.0 146.043594 86.0 158.032501 67.0 159.044098 358.0 167.108902 126.0 175.024796 259.0 187.043304 110.0 200.077698 76.0 217.160004 26.0 227.133102 108.0 270.11319 905.0 271.117798 206.0 272.135101 323.0 325.117889 64.0 339.140411 99.0 339.170288 165.0 339.191589 394.0 341.122406 231.0 342.116913 132.0 343.133606 999.0 343.166687 100.0 343.209991 66.0 344.132294 217.0 344.147705 182.0 345.034088 133.0 345.156097 413.0 345.176605 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351599 PEPMASS=299.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 96.0269 Da; putative annotation: N/A; putative formula: N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098363_n:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351599 SCANS=30060 59.012402 317.0 71.012299 70.0 72.9916 61.0 73.027901 116.0 75.007103 115.0 78.957497 54.0 83.012398 81.0 85.027802 116.0 89.022797 71.0 96.958801 200.0 99.007202 127.0 101.023003 66.0 105.017998 54.0 111.043701 67.0 113.022903 95.0 114.987099 47.0 117.018204 212.0 119.0336 999.0 125.022797 49.0 127.002502 218.0 127.024399 47.0 129.017899 131.0 131.033707 69.0 139.001602 80.0 141.018005 52.0 149.043701 82.0 156.998398 160.0 157.013107 520.0 157.060501 73.0 159.014801 45.0 159.028397 119.0 162.964401 65.0 163.060196 200.0 171.014801 84.0 171.028503 78.0 172.992706 45.0 178.950195 51.0 178.977798 121.0 179.055298 113.0 184.993393 296.0 231.0345 70.0 241.082901 83.0 253.093597 55.0 260.954712 56.0 281.099396 96.0 299.034698 68.0 299.078613 109.0 299.110107 105.0 299.138 73.0 299.259094 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351600 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 90.2203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_VU-032235228_L_108_NEG_11Oct16_Lola-WCSH8005:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351600 SCANS=30061 80.979301 29.0 83.161499 70.0 99.080399 72.0 107.224503 63.0 111.137703 40.0 113.1502 26.0 123.217102 45.0 125.164001 14.0 127.036003 241.0 137.2202 41.0 139.138596 45.0 141.172607 34.0 149.119598 34.0 151.037994 41.0 153.111298 16.0 163.162003 100.0 165.237701 60.0 167.086105 55.0 169.249603 50.0 171.2668 35.0 177.360901 75.0 179.186707 16.0 181.227005 74.0 183.161407 33.0 185.119293 31.0 187.094101 15.0 191.260895 127.0 192.384995 18.0 195.258896 53.0 201.207108 72.0 203.305099 35.0 209.114594 24.0 211.1875 23.0 215.147705 30.0 221.273697 169.0 223.246994 90.0 225.251999 73.0 227.279694 37.0 229.319901 68.0 237.126099 38.0 239.241302 999.0 241.245895 79.0 247.338806 43.0 253.298798 22.0 255.175003 43.0 257.216003 26.0 265.254608 546.0 267.270905 17.0 282.435303 70.0 283.320099 349.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351601 PEPMASS=268.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 43.0424 Da; putative annotation: N/A; putative formula: C2H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351601 SCANS=30062 50.065498 83.0 54.1744 98.0 60.939201 107.0 63.1525 111.0 65.013 242.0 66.008202 338.0 69.007896 173.0 72.965897 109.0 76.5495 133.0 82.039497 380.0 83.023697 169.0 90.008202 154.0 92.023804 264.0 106.039703 999.0 107.035103 268.0 118.039803 148.0 120.055801 150.0 121.050499 250.0 131.034698 181.0 132.055893 305.0 133.050705 274.0 145.0009 275.0 147.066498 188.0 148.061905 199.0 157.050598 259.0 161.082596 352.0 162.078003 190.0 171.066803 274.0 185.082794 278.0 186.0784 196.0 188.093399 125.0 198.077499 163.0 199.075607 152.0 202.003296 171.0 225.088699 171.0 226.108994 195.0 241.0271 285.0 241.084595 201.0 241.121796 334.0 268.13269 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351602 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351602 SCANS=30063 59.012901 309.0 69.033501 34.0 71.012703 157.0 72.992104 108.0 73.028503 191.0 75.007698 422.0 78.918198 43.0 81.033699 64.0 83.012901 48.0 85.028603 99.0 87.007896 44.0 89.023598 61.0 95.049301 62.0 97.028702 69.0 97.065002 41.0 99.008003 84.0 99.044403 58.0 101.023201 57.0 107.049301 62.0 111.043701 54.0 113.023697 37.0 117.018799 47.0 123.044502 43.0 123.080803 57.0 125.060204 76.0 137.096207 43.0 139.075104 60.0 149.096802 47.0 151.075897 64.0 153.054901 43.0 153.091202 48.0 153.211899 35.0 165.077896 34.0 165.090805 177.0 173.096802 39.0 175.076401 42.0 177.0905 44.0 191.107193 56.0 193.086395 57.0 201.0923 39.0 219.101807 77.0 225.7621 52.0 225.783096 47.0 237.112305 42.0 255.124603 46.0 295.115814 38.0 299.113403 46.0 313.130188 45.0 313.167511 44.0 331.140411 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351603 PEPMASS=393.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 244.2345 Da; putative annotation: N/A; putative formula: C11H28N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:4412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351603 SCANS=30064 59.013302 158.0 59.013599 156.0 71.013 322.0 71.013199 632.0 71.013496 937.0 71.013802 858.0 71.014099 520.0 71.014397 207.0 72.992302 158.0 72.992599 371.0 72.992897 482.0 72.993202 387.0 72.9935 222.0 73.040199 126.0 73.040497 138.0 74.024498 136.0 74.024803 136.0 78.958298 185.0 78.958603 365.0 78.9589 533.0 78.959297 479.0 78.959602 299.0 80.965302 136.0 85.0289 133.0 85.029297 188.0 85.029701 191.0 85.029999 139.0 89.0243 155.0 89.024696 155.0 96.959503 167.0 96.9599 228.0 96.960403 219.0 96.9608 146.0 101.023399 141.0 101.023804 328.0 101.0243 435.0 101.024803 341.0 101.025299 154.0 105.017799 157.0 105.018303 463.0 105.018898 793.0 105.019402 999.0 105.019897 742.0 105.020401 407.0 113.023903 181.0 113.024498 210.0 113.025002 173.0 213.123795 149.0 213.125305 149.0 243.219498 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351604 PEPMASS=664.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of salviaflaside (delta mass: 143.0365 Da; putative annotation: N/A; putative formula: C3H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351604 SCANS=30065 60.397598 17.0 62.2952 17.0 62.766399 20.0 65.387398 19.0 71.012497 34.0 72.9916 185.0 73.324203 19.0 74.3349 19.0 91.799698 82.0 96.958504 42.0 101.022797 32.0 109.027603 41.0 113.023399 22.0 116.049103 63.0 123.043701 53.0 124.989998 88.0 126.903801 179.0 133.028198 58.0 135.0439 980.0 135.054398 39.0 135.815399 20.0 136.047607 52.0 145.028397 28.0 160.0392 149.0 161.0233 848.0 165.5336 22.0 179.017593 25.0 179.022293 17.0 179.033997 999.0 179.050201 34.0 180.037094 40.0 181.873505 21.0 197.044601 300.0 199.304504 20.0 300.842102 22.0 304.082611 135.0 502.135406 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351605 PEPMASS=437.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 178.0493 Da; putative annotation: N/A; putative formula: C7H6N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1701_Naive_spleen_P79_1_20200815010559:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351605 SCANS=30066 70.098099 73.0 70.102097 73.0 78.954803 456.0 86.255997 34.0 96.5401 56.0 96.962502 48.0 96.968697 999.0 124.007103 55.0 168.989899 110.0 192.8125 43.0 214.367905 32.0 256.776093 41.0 259.020691 56.0 335.417786 35.0 435.467499 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351606 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 150.0531 Da; putative annotation: N/A; putative formula: C5H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351606 SCANS=30067 121.028503 12.0 122.0364 31.0 134.036407 29.0 135.044098 54.0 146.036301 55.0 149.059799 213.0 150.0634 11.0 161.059692 81.0 164.046799 49.0 165.054596 337.0 166.061905 76.0 167.070206 999.0 167.086105 17.0 167.095795 17.0 168.073593 54.0 173.531204 18.0 173.550293 27.0 177.054398 17.0 179.070297 552.0 179.087494 11.0 180.073502 29.0 193.0858 13.0 221.080704 94.0 239.0914 24.0 315.122498 79.0 327.122406 59.0 345.132904 85.0 363.143707 212.0 364.146606 28.0 495.185913 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351607 PEPMASS=429.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 296.0972 Da; putative annotation: N/A; putative formula: C10H23N2O2P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep1_5uL:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351607 SCANS=30068 57.0341 113.0 59.0135 227.0 72.992798 233.0 73.029404 151.0 79.957397 203.0 80.965103 361.0 83.0504 119.0 85.029404 98.0 87.008797 283.0 87.045197 108.0 95.050598 120.0 99.045502 132.0 109.066399 114.0 111.0457 90.0 113.025101 101.0 115.040703 98.0 121.066498 89.0 123.046097 109.0 123.0821 111.0 125.025002 109.0 125.061501 201.0 139.041199 123.0 147.082794 91.0 149.062103 111.0 153.094101 99.0 161.099304 95.0 163.115005 115.0 177.057404 89.0 179.0737 88.0 191.110107 88.0 191.146896 99.0 217.126404 128.0 235.1371 131.0 261.115692 89.0 279.128815 161.0 297.136505 90.0 323.118195 193.0 323.154785 116.0 341.130005 166.0 341.166107 103.0 349.135406 95.0 367.108398 215.0 367.147491 105.0 385.115997 200.0 385.159912 122.0 411.093811 275.0 411.143494 112.0 428.130096 103.0 429.096588 999.0 429.148987 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351608 PEPMASS=213.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083441:4_Col_0h:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351608 SCANS=30069 51.812199 28.0 52.739101 30.0 59.012901 119.0 61.987499 638.0 68.997299 100.0 70.713997 40.0 71.012901 153.0 72.992302 39.0 73.028702 77.0 75.007896 125.0 78.958199 145.0 83.010803 29.0 85.028603 87.0 85.308502 31.0 87.007797 999.0 97.028603 43.0 99.007896 213.0 100.031197 29.0 100.407097 31.0 101.023499 134.0 105.018501 56.0 113.023499 77.0 115.9757 29.0 117.018501 259.0 120.040001 35.0 129.018799 200.0 132.922501 31.0 133.715805 30.0 135.905106 29.0 141.0186 77.0 145.061096 138.0 149.008698 95.0 152.994904 62.0 155.358704 40.0 157.480194 32.0 159.029205 139.0 167.020004 47.0 177.039703 56.0 178.331604 32.0 191.386795 31.0 198.622803 39.0 205.341904 33.0 213.016296 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351609 PEPMASS=856.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.1686 Da; putative annotation: N/A; putative formula: C41H27NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:6802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351609 SCANS=30070 83.012901 37.0 85.028702 79.0 87.007698 43.0 89.023598 999.0 95.013 53.0 101.023499 832.0 109.913902 34.0 113.023598 418.0 119.034103 285.0 131.034897 42.0 134.510895 34.0 143.034302 112.0 149.045197 42.0 161.044998 106.0 179.055405 58.0 305.054108 63.0 367.357208 80.0 392.388794 70.0 648.63031 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351610 PEPMASS=675.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 482.4507 Da; putative annotation: N/A; putative formula: C31H62OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep3_5uL:scan:4262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351610 SCANS=30071 57.033001 34.0 59.012299 204.0 61.986698 31.0 71.012199 462.0 72.015503 16.0 72.991402 134.0 75.007103 136.0 85.027802 379.0 86.030998 20.0 87.007103 188.0 88.010498 14.0 89.022697 161.0 95.012497 19.0 96.958504 15.0 99.007103 83.0 101.022903 32.0 103.001999 41.0 113.022797 679.0 114.0261 49.0 115.001801 31.0 116.926804 34.0 117.0177 46.0 131.033401 40.0 133.013107 14.0 169.158905 61.0 175.023697 53.0 192.988403 14.0 193.0345 26.0 197.153198 19.0 215.163696 20.0 216.990799 14.0 239.236893 22.0 240.196106 36.0 255.232101 26.0 266.247192 14.0 282.279114 31.0 324.147003 14.0 376.980408 16.0 476.975708 21.0 480.442993 33.0 481.446594 33.0 498.452911 109.0 499.455597 68.0 594.970276 17.0 614.979004 14.0 656.478394 32.0 657.476624 34.0 674.482788 999.0 674.992188 37.0 675.486572 980.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351611 PEPMASS=251.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351611 SCANS=30072 57.033699 103.0 59.0131 180.0 59.1805 30.0 59.7211 33.0 63.051701 30.0 65.509499 29.0 69.958603 32.0 71.0131 116.0 73.028801 54.0 73.294403 32.0 75.008102 193.0 77.296204 34.0 78.086601 30.0 78.784897 31.0 78.958397 104.0 81.350899 38.0 83.013298 54.0 84.357697 31.0 85.0289 157.0 87.008202 388.0 89.023804 121.0 90.400902 31.0 90.912903 31.0 91.668999 30.0 96.9692 111.0 97.029099 43.0 101.024002 246.0 103.003304 92.0 111.008499 466.0 111.0448 49.0 113.024101 47.0 115.003304 111.0 119.060799 33.0 123.311798 42.0 129.018997 725.0 129.023605 60.0 133.014008 442.0 164.071198 80.0 219.051102 53.0 232.763397 38.0 251.076996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351612 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 34.0119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P97:scan:5750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351612 SCANS=30073 101.0252 589.0 115.573898 74.0 117.0373 847.0 119.034698 857.0 119.036499 620.0 119.852699 95.0 120.261803 394.0 152.072098 636.0 179.054703 999.0 212.007996 89.0 214.781906 300.0 256.724396 74.0 267.048401 342.0 267.058807 847.0 268.137512 200.0 293.646606 74.0 295.039703 894.0 307.107208 74.0 336.604614 74.0 341.088715 421.0 341.590698 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351613 PEPMASS=297.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 159.9684 Da; putative annotation: N/A; putative formula: C2N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_QC06:scan:13214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351613 SCANS=30074 133.516006 112.0 137.070099 123.0 187.100494 112.0 274.888611 112.0 281.010803 999.0 282.018585 977.0 297.045105 562.0 297.045105 629.0 297.056091 674.0 297.171112 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351614 PEPMASS=297.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 172.1175 Da; putative annotation: N/A; putative formula: C7H16N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Biorec288729_L_105_NEG_18Mar17_Lola-WCSH7906:scan:3229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351614 SCANS=30075 109.194099 42.0 111.188301 24.0 115.154602 46.0 125.043098 81.0 141.280396 43.0 141.944107 22.0 154.919495 38.0 165.319794 68.0 173.193604 80.0 178.993698 68.0 183.338806 92.0 198.125397 23.0 199.205704 391.0 205.113297 143.0 209.310501 167.0 212.9039 41.0 214.222504 47.0 215.182999 862.0 221.328003 54.0 222.123199 31.0 223.240097 35.0 229.075699 40.0 235.129395 199.0 237.124802 424.0 239.162994 197.0 252.239594 55.0 253.169601 999.0 255.175797 67.0 259.992493 59.0 263.415985 68.0 279.257507 781.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351615 PEPMASS=169.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 34.067 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_F10:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351615 SCANS=30076 54.417801 98.0 55.731998 122.0 56.762402 118.0 57.924099 103.0 65.001198 146.0 65.251503 107.0 81.321602 139.0 100.9674 827.0 117.073196 117.0 125.097504 999.0 128.385193 122.0 135.011505 141.0 140.961899 196.0 147.270996 120.0 168.9711 149.0 169.013702 141.0 169.087402 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351616 PEPMASS=245.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 83.9974 Da; putative annotation: N/A; putative formula: C2N2O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351616 SCANS=30077 59.012402 595.0 69.033096 91.0 71.012299 237.0 72.9916 198.0 73.028 161.0 75.007103 139.0 78.957603 167.0 81.032997 86.0 83.012199 186.0 85.028 174.0 87.007301 114.0 89.023003 433.0 95.048798 98.0 96.958702 132.0 97.028198 141.0 99.007401 174.0 101.022903 999.0 102.955597 121.0 103.002098 74.0 111.007301 62.0 111.0438 182.0 113.023102 163.0 117.018097 294.0 119.033699 849.0 125.023201 102.0 127.002296 114.0 129.018097 111.0 139.038895 192.0 141.0177 80.0 143.0336 67.0 152.994995 171.0 154.914703 122.0 155.033798 65.0 157.012405 97.0 170.881607 121.0 171.006104 111.0 171.0289 64.0 176.898804 469.0 183.028503 90.0 185.008606 86.0 185.0457 85.0 200.920105 118.0 201.076401 79.0 209.066193 69.0 216.905396 734.0 226.900696 67.0 244.900894 347.0 245.028503 190.0 245.045898 228.0 245.065994 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351617 PEPMASS=514.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 321.1525 Da; putative annotation: N/A; putative formula: C14H28NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:9049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351617 SCANS=30078 50.5765 33.0 55.280998 32.0 59.012199 51.0 60.665298 33.0 65.582802 38.0 71.012299 72.0 72.991501 89.0 75.007301 38.0 85.028099 98.0 89.0224 47.0 92.109596 203.0 101.022598 71.0 103.001999 41.0 113.022797 271.0 161.347198 41.0 175.023407 65.0 183.444397 39.0 218.993103 41.0 226.380905 50.0 254.097 51.0 277.217987 451.0 278.220795 999.0 299.934296 42.0 367.603607 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351618 PEPMASS=319.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 113.1619 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083534:OMICS_MHAE002_MOCK_12HRS_3_Lipid_017_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:16903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351618 SCANS=30079 101.592201 163.0 128.098495 160.0 206.022705 160.0 259.208191 999.0 260.194305 354.0 261.210785 88.0 274.154785 165.0 276.185211 242.0 292.042389 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351619 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oxymorphone 3-.beta.-D-glucuronide (delta mass: 9.0103 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_109NEG:scan:4954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351619 SCANS=30080 52.423599 113.0 52.742901 103.0 52.827801 113.0 66.012802 132.0 85.0299 259.0 85.046997 119.0 92.027 109.0 93.700996 103.0 99.009399 127.0 113.0252 714.0 146.508301 157.0 170.5271 131.0 173.472794 285.0 175.026093 153.0 179.823593 114.0 233.121201 168.0 237.199402 114.0 247.632904 116.0 250.122696 147.0 309.135712 273.0 414.307312 122.0 417.357697 125.0 476.157013 165.0 485.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351620 PEPMASS=259.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 47.9992 Da; putative annotation: N/A; putative formula: C4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351620 SCANS=30081 78.958099 68.0 82.028801 250.0 84.044403 19.0 88.039597 56.0 96.968597 119.0 102.033897 12.0 104.581902 11.0 110.023804 41.0 111.031502 31.0 111.054901 24.0 112.0392 70.0 123.055702 19.0 127.050301 72.0 128.034302 74.0 138.979202 16.0 139.050797 27.0 140.070099 36.0 148.043106 75.0 149.071396 73.0 151.087296 27.0 153.066193 44.0 155.081802 13.0 159.059097 15.0 167.081802 999.0 169.042603 17.0 171.059097 36.0 181.061096 13.0 197.075104 89.0 199.071198 22.0 211.071899 170.0 215.085495 295.0 241.064804 123.0 259.044586 16.0 259.075714 429.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351621 PEPMASS=405.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 228.0997 Da; putative annotation: N/A; putative formula: C11H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351621 SCANS=30082 55.017502 27.0 57.033199 36.0 59.012501 234.0 68.996696 44.0 69.033096 74.0 70.972603 35.0 71.012497 365.0 72.991699 140.0 73.028 132.0 75.007301 66.0 83.012398 33.0 85.0233 22.0 85.028198 260.0 87.007401 328.0 89.0233 34.0 95.012398 51.0 97.028198 80.0 99.000801 23.0 99.0075 999.0 99.014099 32.0 101.023102 65.0 109.064201 28.0 111.007401 51.0 113.022903 247.0 116.010201 90.0 117.017799 74.0 121.064598 132.0 129.017899 42.0 133.064697 58.0 135.0802 148.0 137.059494 30.0 141.017899 276.0 151.075104 246.0 153.0905 28.0 159.028793 114.0 159.733704 21.0 163.075607 28.0 165.090897 63.0 193.085999 48.0 195.065094 26.0 215.091705 78.0 227.091995 53.0 245.102493 27.0 293.101715 40.0 337.091888 32.0 355.102509 67.0 357.118286 73.0 369.119812 116.0 387.1297 123.0 405.139099 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351622 PEPMASS=271.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351622 SCANS=30083 57.0336 232.0 59.012901 218.0 69.033699 90.0 71.012802 86.0 72.992104 191.0 73.028503 286.0 83.049202 95.0 85.028503 116.0 87.007698 150.0 87.044296 83.0 95.0494 81.0 97.028603 135.0 97.065002 99.0 99.044403 143.0 101.023499 329.0 107.0494 111.0 109.064697 208.0 111.008003 74.0 113.023499 157.0 113.060204 85.0 121.065102 90.0 123.081001 224.0 125.059502 174.0 131.033997 144.0 133.065399 120.0 135.044495 72.0 137.059998 82.0 139.075607 133.0 149.060501 84.0 149.096802 73.0 151.0755 436.0 153.054993 130.0 153.091095 105.0 165.091705 147.0 167.070801 163.0 167.106995 86.0 177.091599 98.0 191.107895 71.0 195.065201 236.0 195.102402 102.0 209.081696 105.0 209.117996 94.0 213.112503 72.0 225.713699 75.0 227.091904 88.0 227.128403 133.0 239.056107 81.0 271.082092 304.0 271.117401 999.0 271.154785 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351623 PEPMASS=497.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 318.1679 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351623 SCANS=30084 59.0121 999.0 59.9949 93.0 61.986698 169.0 71.012199 923.0 73.027901 283.0 83.012299 167.0 85.027802 527.0 87.007103 194.0 101.022697 596.0 113.022903 192.0 125.022903 137.0 161.044098 154.0 170.858795 135.0 334.140289 578.0 351.240387 133.0 387.558289 133.0 437.201385 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351624 PEPMASS=529.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 336.1435 Da; putative annotation: N/A; putative formula: C15H20N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351624 SCANS=30085 52.494598 148.0 59.013 204.0 71.012901 329.0 72.992203 171.0 74.4263 162.0 77.831398 140.0 82.534302 144.0 85.028603 603.0 85.905701 162.0 87.007698 196.0 91.763298 150.0 95.012802 157.0 96.602898 141.0 96.959099 206.0 101.023697 336.0 113.023804 818.0 127.039902 223.0 142.0504 157.0 170.045898 175.0 193.035004 146.0 207.665405 147.0 222.830307 210.0 262.342499 156.0 298.580902 169.0 303.367889 354.0 367.592804 145.0 388.852386 166.0 416.628387 169.0 467.079315 150.0 528.949524 173.0 529.067017 244.0 529.119324 299.0 529.180725 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351625 PEPMASS=360.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 101.9489 Da; putative annotation: N/A; putative formula: C2H-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1701_Naive_spleen_P79_2_20200815100011:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351625 SCANS=30086 60.642399 72.0 78.954903 999.0 80.2332 72.0 96.968697 781.0 123.295403 66.0 138.980103 90.0 157.011002 85.0 162.357697 67.0 179.303696 64.0 181.391296 65.0 193.870102 58.0 198.917099 359.0 214.995697 70.0 216.927597 134.0 231.911896 65.0 259.021912 81.0 270.938812 79.0 342.959015 92.0 360.97229 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351626 PEPMASS=260.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 90.0499 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:4875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351626 SCANS=30087 59.006599 181.0 59.983398 155.0 61.995098 181.0 70.028999 155.0 82.0252 181.0 84.0448 155.0 87.052597 155.0 88.032303 155.0 93.003197 155.0 98.0522 155.0 104.035896 155.0 116.0439 155.0 126.053802 362.0 128.033905 999.0 131.082901 155.0 140.002304 155.0 144.028503 155.0 168.059006 155.0 170.028793 181.0 180.102707 155.0 181.115097 155.0 182.050598 155.0 190.047806 155.0 191.044998 155.0 200.049393 155.0 200.182602 155.0 216.030304 155.0 217.093307 155.0 224.129898 155.0 259.801208 155.0 259.932587 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351627 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 272.1416 Da; putative annotation: N/A; putative formula: C10H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ150_neg_1:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351627 SCANS=30088 57.0336 520.0 59.012901 605.0 71.013 212.0 71.0494 130.0 72.992203 394.0 73.028603 348.0 75.008202 125.0 78.9179 219.0 79.956299 199.0 80.964203 184.0 83.049103 210.0 85.028503 260.0 87.007797 407.0 87.043999 269.0 95.0495 158.0 95.854897 119.0 96.959099 335.0 98.000198 141.0 99.008102 176.0 99.044197 127.0 107.0494 141.0 109.065201 260.0 111.044502 230.0 113.023598 199.0 116.927696 501.0 117.856003 114.0 121.065399 177.0 123.043999 209.0 123.081001 139.0 126.904701 112.0 127.039497 130.0 135.081497 160.0 137.059799 163.0 137.096695 148.0 139.0755 143.0 141.091507 130.0 147.081299 173.0 149.096802 166.0 160.840698 133.0 163.076706 116.0 177.091995 173.0 225.116196 173.0 225.141098 154.0 271.170105 164.0 289.144287 135.0 315.234406 134.0 421.223999 166.0 452.927887 153.0 465.215302 259.0 509.236115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351628 PEPMASS=1031.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 850.5092 Da; putative annotation: N/A; putative formula: C47H70N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:13404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351628 SCANS=30089 56.528599 40.0 57.818901 41.0 59.0131 191.0 61.8582 37.0 65.087402 46.0 66.843803 40.0 66.859802 39.0 70.558197 39.0 71.0131 195.0 85.0289 77.0 89.023903 236.0 91.012199 43.0 94.278801 46.0 97.065697 45.0 101.024002 219.0 113.024101 112.0 114.101402 45.0 125.0243 60.0 130.121902 42.0 144.565903 45.0 171.102493 141.0 180.664505 48.0 181.080399 51.0 183.139008 92.0 209.119003 63.0 211.133804 94.0 231.078293 49.0 235.082199 76.0 262.161102 49.0 268.752014 51.0 275.498108 52.0 277.216705 397.0 278.220612 91.0 279.639496 56.0 290.654999 45.0 291.197296 81.0 309.207001 113.0 319.541107 59.0 327.217407 999.0 328.220612 76.0 382.747101 56.0 397.13559 89.0 461.900787 63.0 522.022583 53.0 585.60553 51.0 586.089172 54.0 639.767273 61.0 874.134583 57.0 980.94989 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351629 PEPMASS=575.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 396.3759 Da; putative annotation: N/A; putative formula: C29H48) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351629 SCANS=30090 59.013901 181.0 71.014397 69.0 80.967903 33.0 89.024002 142.0 101.0261 86.0 113.025398 91.0 119.035896 227.0 124.010498 10.0 125.020302 10.0 131.032593 21.0 149.049698 22.0 159.0289 11.0 161.0466 149.0 177.089294 12.0 179.054092 145.0 222.994507 34.0 279.236389 129.0 445.153015 115.0 514.276917 82.0 515.193726 82.0 575.117798 33.0 575.153809 43.0 575.210815 304.0 575.252808 130.0 575.293091 999.0 575.326782 163.0 575.34729 22.0 575.360474 43.0 575.430481 650.0 575.462219 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351630 PEPMASS=760.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 567.4419 Da; putative annotation: N/A; putative formula: C33H62NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6450 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351630 SCANS=30091 58.516998 135.0 59.012699 360.0 60.906101 133.0 65.946198 117.0 67.700798 115.0 71.012802 853.0 72.992104 382.0 75.007698 210.0 82.516403 147.0 85.028603 576.0 85.185898 110.0 86.207901 119.0 87.007599 333.0 90.492897 126.0 104.726303 111.0 113.023499 999.0 113.941498 156.0 132.390305 120.0 133.013306 198.0 154.989304 138.0 154.995407 903.0 173.673203 121.0 176.9254 113.0 182.335297 116.0 185.516602 135.0 193.035507 158.0 210.680206 122.0 225.186493 126.0 266.315002 134.0 303.504608 361.0 318.326599 112.0 320.895599 144.0 352.977112 115.0 463.480286 138.0 499.3479 127.0 702.515686 279.0 703.522888 191.0 724.500916 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351631 PEPMASS=688.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 495.4643 Da; putative annotation: N/A; putative formula: C31H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep2:scan:3471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351631 SCANS=30092 51.191601 34.0 57.032902 45.0 59.012299 155.0 61.9869 98.0 63.224499 50.0 71.012199 318.0 72.9916 125.0 75.007103 105.0 76.176102 38.0 76.501701 41.0 79.081902 45.0 83.012299 62.0 85.027901 355.0 87.007103 150.0 89.022697 165.0 89.884399 40.0 91.801804 86.0 91.808098 153.0 95.012299 55.0 99.007301 74.0 111.0075 111.0 113.023003 459.0 113.791397 41.0 129.017899 173.0 131.673996 48.0 171.029404 51.0 175.023804 51.0 183.1754 61.0 188.740005 49.0 282.278687 49.0 327.201599 49.0 354.768005 52.0 498.450897 196.0 499.457611 57.0 512.466614 67.0 688.500183 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351632 PEPMASS=745.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 570.2594 Da; putative annotation: N/A; putative formula: C32H46N2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC32:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351632 SCANS=30093 59.012199 72.0 68.089203 28.0 69.269096 26.0 71.012299 56.0 75.007103 80.0 75.634102 25.0 85.027901 223.0 88.348198 33.0 89.022903 33.0 91.907898 31.0 95.012604 50.0 95.063499 30.0 99.007301 127.0 103.002098 41.0 113.023102 605.0 115.919197 51.0 138.736694 28.0 163.789307 37.0 175.024094 144.0 177.127899 666.0 192.492905 34.0 197.076004 31.0 353.161285 999.0 354.165497 76.0 355.166412 33.0 382.258209 33.0 390.202515 60.0 405.069794 38.0 447.135803 146.0 506.475403 42.0 745.28833 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351633 PEPMASS=418.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 225.1573 Da; putative annotation: N/A; putative formula: C6H15N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351633 SCANS=30094 53.1796 62.0 54.050499 68.0 59.013802 144.0 66.387398 69.0 71.013802 221.0 72.993103 117.0 75.008698 201.0 77.396103 63.0 78.959099 109.0 79.957397 79.0 80.965202 120.0 84.184898 64.0 85.029602 226.0 96.960403 101.0 97.620499 62.0 99.926003 85.0 112.215897 74.0 113.024498 278.0 116.928703 114.0 141.955093 72.0 162.183395 71.0 169.903107 68.0 175.024994 147.0 193.035202 88.0 256.06131 91.0 272.649994 66.0 279.102997 80.0 304.117798 162.0 330.198792 68.0 391.627808 64.0 395.656799 71.0 418.192596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351634 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351634 SCANS=30095 57.033501 140.0 59.012798 399.0 71.012703 238.0 72.992104 384.0 73.028603 253.0 75.007797 291.0 83.012604 102.0 83.049301 87.0 85.028198 307.0 87.007698 312.0 87.044197 89.0 95.049599 93.0 97.028603 179.0 99.007599 82.0 99.043999 166.0 101.023598 145.0 109.028702 114.0 111.044098 178.0 113.023903 112.0 121.064796 121.0 123.043999 190.0 125.060204 120.0 127.039101 139.0 135.080505 154.0 137.060303 134.0 141.054703 88.0 147.080505 97.0 149.060394 128.0 151.075607 139.0 153.054596 118.0 163.0392 81.0 163.075607 154.0 175.075104 82.0 177.091797 161.0 193.087402 87.0 203.108093 96.0 217.123596 114.0 219.617706 156.0 219.644806 253.0 279.123108 114.0 303.161407 100.0 323.111115 100.0 339.104889 82.0 339.144592 121.0 341.162109 105.0 349.140411 89.0 367.100189 93.0 367.143402 108.0 385.110291 573.0 385.158905 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351635 PEPMASS=517.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 308.1617 Da; putative annotation: N/A; putative formula: C17H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351635 SCANS=30096 53.309399 23.0 59.013901 999.0 59.016899 36.0 68.995903 327.0 71.013901 491.0 71.460297 27.0 73.029503 290.0 85.029297 36.0 89.024597 704.0 91.460999 173.0 92.177002 33.0 93.034698 401.0 99.008904 273.0 101.0242 167.0 108.712997 30.0 112.985802 149.0 113.024597 48.0 125.024803 66.0 131.035294 150.0 137.024597 233.0 149.045502 250.0 160.064606 35.0 183.609497 37.0 191.057205 109.0 196.302597 36.0 243.811493 39.0 274.293915 42.0 285.438904 38.0 344.555603 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351636 PEPMASS=289.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methylchromone-2-carboxylic acid (delta mass: 86.0006 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351636 SCANS=30097 95.012299 13.0 103.053902 18.0 107.012398 21.0 130.041107 14.0 131.048996 30.0 137.023102 52.0 145.064697 42.0 146.036102 20.0 147.0439 43.0 149.059692 12.0 151.002502 34.0 158.036194 17.0 159.0439 21.0 171.044098 13.0 173.059799 56.0 174.031204 85.0 175.039001 137.0 189.054794 35.0 199.039307 20.0 201.054901 18.0 202.026398 73.0 203.034302 71.0 217.050095 188.0 227.034607 45.0 229.013504 13.0 230.021698 142.0 245.045303 999.0 256.001099 13.0 271.024902 17.0 289.0354 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351637 PEPMASS=443.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 310.1066 Da; putative annotation: N/A; putative formula: C16H14N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B5:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351637 SCANS=30098 57.034901 134.0 59.014 278.0 71.014297 80.0 71.050697 87.0 72.993401 232.0 73.0299 157.0 83.050697 85.0 85.0298 96.0 87.008904 200.0 87.045502 84.0 95.050697 77.0 97.029999 88.0 99.045799 117.0 109.066399 79.0 111.0457 83.0 113.024803 118.0 115.040703 92.0 123.082199 67.0 125.0252 83.0 125.061401 88.0 135.082397 90.0 137.061798 85.0 139.076996 102.0 149.097794 83.0 151.077393 77.0 163.113602 72.0 165.092804 98.0 175.113602 69.0 177.093307 70.0 179.108994 83.0 189.1297 87.0 205.124603 91.0 205.160706 74.0 231.140106 132.0 233.119293 80.0 249.150696 175.0 275.129486 114.0 293.140015 137.0 293.176392 68.0 337.124908 210.0 337.168213 101.0 355.132385 131.0 381.117493 253.0 381.161285 163.0 399.115692 209.0 399.168396 167.0 425.109589 260.0 425.148285 178.0 443.127289 999.0 443.152496 997.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351638 PEPMASS=1223.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 882.4621 Da; putative annotation: N/A; putative formula: C59H58N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351638 SCANS=30099 85.028503 171.0 87.007797 35.0 89.023399 251.0 95.012802 95.0 97.028603 50.0 99.007698 30.0 101.023399 427.0 103.1959 19.0 113.016602 12.0 113.023399 685.0 119.033997 47.0 124.015503 98.0 125.023499 116.0 131.033997 59.0 143.034302 103.0 149.044998 48.0 161.033493 25.0 161.0448 999.0 161.060501 31.0 168.156204 16.0 179.055603 47.0 184.618393 17.0 211.205093 15.0 217.070999 16.0 219.575806 37.0 219.601593 64.0 221.064194 20.0 224.718597 16.0 291.742706 16.0 303.144501 21.0 323.098694 66.0 613.384216 25.0 625.375488 87.0 811.454773 84.0 823.447327 46.0 955.490723 84.0 973.499573 286.0 1015.511902 32.0 1117.530151 47.0 1135.545776 48.0 1223.584717 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351639 PEPMASS=328.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Glu (delta mass: 111.1273 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_HEG14_Ra.ac._1-B,7_01_16821:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351639 SCANS=30100 50.3521 55.0 56.3288 38.0 61.2854 70.0 70.608803 78.0 79.1493 42.0 83.990997 42.0 84.178902 42.0 88.723503 44.0 101.551399 47.0 102.054802 91.0 104.337502 38.0 112.609901 63.0 122.759201 68.0 125.514297 49.0 128.033203 216.0 129.032898 64.0 133.887604 47.0 146.045395 114.0 152.0457 102.0 163.824097 49.0 185.012604 95.0 198.160706 114.0 198.397507 72.0 199.016205 53.0 199.167297 999.0 200.175995 152.0 207.105103 70.0 213.142899 74.0 214.937897 40.0 217.086594 64.0 238.218307 68.0 240.238098 108.0 266.22229 167.0 268.18811 44.0 284.220612 222.0 285.211487 51.0 304.370605 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351640 PEPMASS=301.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_13:scan:2263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351640 SCANS=30101 57.3321 26.0 68.994499 51.0 71.012604 83.0 80.963898 65.0 85.028397 35.0 91.527603 25.0 108.989502 27.0 110.023499 48.0 112.984703 182.0 113.022598 43.0 123.007599 440.0 124.014801 41.0 137.0233 48.0 138.031204 999.0 139.039001 170.0 150.041595 55.0 151.0383 33.0 151.050507 34.0 161.044907 29.0 166.992599 27.0 170.985901 36.0 176.995697 42.0 181.048904 60.0 193.061295 53.0 194.985504 52.0 197.002502 92.0 200.996704 38.0 210.554001 31.0 214.992096 47.0 216.988495 82.0 219.211105 33.0 221.044205 72.0 232.983002 124.0 240.988403 99.0 252.990204 44.0 255.098907 373.0 256.101501 55.0 260.978302 93.0 280.979401 155.0 300.071686 93.0 300.98941 360.0 301.042206 31.0 301.075897 53.0 301.130096 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351641 PEPMASS=209.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 99.0571 Da; putative annotation: N/A; putative formula: C2H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351641 SCANS=30102 44.662701 81.0 51.449001 75.0 51.7756 81.0 52.601299 72.0 54.817001 82.0 59.013699 143.0 61.917 81.0 63.011299 82.0 75.073196 77.0 78.959099 138.0 83.050003 156.0 85.226601 87.0 87.112801 83.0 98.059196 82.0 110.037102 537.0 111.044899 999.0 123.0448 87.0 129.1427 92.0 130.123795 95.0 137.060394 203.0 147.081207 94.0 149.061005 112.0 165.091904 520.0 209.081696 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351642 PEPMASS=535.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 310.2149 Da; putative annotation: N/A; putative formula: C19H34O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351642 SCANS=30103 71.012398 143.0 72.583099 11.0 72.991402 18.0 73.028198 16.0 75.007301 457.0 78.957703 24.0 82.952698 583.0 83.012199 43.0 85.028 212.0 87.007301 198.0 87.043602 106.0 89.022903 29.0 91.941299 13.0 95.012901 17.0 96.9683 21.0 97.028 22.0 99.007301 31.0 99.080002 51.0 101.022697 48.0 109.027901 16.0 111.007401 243.0 111.043701 24.0 113.023003 77.0 115.038803 28.0 127.075104 254.0 128.033997 17.0 128.305801 13.0 129.009003 19.0 129.018005 257.0 130.085693 27.0 151.111801 15.0 153.017197 16.0 155.117599 24.0 163.111404 25.0 181.121704 28.0 191.107407 21.0 199.107193 15.0 200.092102 19.0 209.116592 26.0 221.1539 42.0 272.851196 14.0 279.196808 65.0 309.207214 134.0 363.213013 19.0 451.218994 42.0 517.265076 239.0 535.275818 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351643 PEPMASS=575.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 350.2467 Da; putative annotation: N/A; putative formula: C22H38O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351643 SCANS=30104 71.0121 192.0 72.991501 73.0 74.392502 35.0 75.007202 480.0 82.952904 55.0 83.012199 50.0 85.028099 149.0 87.007301 216.0 87.0438 84.0 89.0224 42.0 89.112 34.0 93.033096 86.0 95.049004 32.0 101.022903 45.0 111.007301 255.0 113.022797 89.0 113.034599 41.0 128.034607 34.0 129.018097 278.0 139.074799 83.0 151.074905 39.0 163.0755 39.0 174.718506 34.0 181.123093 72.0 214.061707 33.0 244.083496 33.0 295.08429 39.0 349.238312 97.0 557.295227 222.0 575.307129 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351644 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 14.9843 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D172_NEG:scan:9137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351644 SCANS=30105 51.154598 81.0 51.6525 69.0 55.9128 84.0 60.552601 79.0 78.958397 274.0 83.080704 71.0 89.023697 89.0 92.026299 999.0 93.033798 325.0 96.959297 97.0 96.968803 313.0 136.015701 327.0 137.023895 159.0 146.051407 68.0 171.102997 78.0 179.056503 126.0 179.070801 689.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351645 PEPMASS=705.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 526.3158 Da; putative annotation: N/A; putative formula: C30H54O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351645 SCANS=30106 59.012402 103.0 68.765404 72.0 71.012497 145.0 89.023201 180.0 89.346001 39.0 93.262001 33.0 101.022903 126.0 113.022797 69.0 114.540398 30.0 119.033798 78.0 124.603798 32.0 161.044601 50.0 179.055603 47.0 293.123688 125.0 319.139099 53.0 479.298096 48.0 513.102722 49.0 611.343628 67.0 641.35321 424.0 659.366272 999.0 705.359619 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351646 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 238.1206 Da; putative annotation: N/A; putative formula: C13H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351646 SCANS=30107 57.033699 219.0 59.012901 486.0 69.0336 258.0 71.012901 384.0 72.992104 999.0 73.028603 671.0 75.007797 517.0 81.033401 148.0 83.049301 221.0 85.028503 640.0 87.008003 535.0 89.023598 163.0 95.049004 241.0 97.028603 344.0 99.007698 390.0 99.044098 339.0 101.023399 286.0 107.049103 216.0 109.064796 184.0 111.007599 180.0 111.044197 419.0 113.0233 284.0 113.0597 192.0 115.039001 280.0 121.064903 142.0 123.043999 280.0 125.023399 192.0 127.0392 226.0 135.044998 258.0 137.059204 231.0 139.0383 138.0 143.033707 165.0 149.060394 163.0 151.075897 256.0 153.054504 169.0 157.050095 584.0 159.030396 152.0 163.076004 168.0 165.055603 249.0 177.092194 137.0 179.070908 146.0 185.045502 170.0 189.091599 162.0 209.044907 144.0 220.1418 268.0 220.168396 417.0 227.055298 149.0 373.137909 150.0 381.115509 196.0 385.151703 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351647 PEPMASS=455.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 292.0211 Da; putative annotation: N/A; putative formula: C7H9N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Final:scan:7401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351647 SCANS=30108 59.013199 475.0 71.013298 209.0 73.0289 123.0 85.029099 83.0 89.024101 510.0 91.9132 128.0 96.969299 70.0 101.0243 627.0 113.0243 450.0 119.035004 139.0 123.009201 124.0 125.0242 316.0 137.024399 86.0 144.936996 68.0 161.024399 180.0 161.045303 88.0 163.061203 116.0 163.113098 147.0 169.014206 794.0 170.016998 76.0 177.055695 225.0 179.070801 93.0 189.019806 103.0 191.035095 199.0 205.014099 81.0 205.050598 128.0 207.030106 96.0 221.045898 170.0 229.084503 74.0 231.029694 84.0 233.009293 239.0 235.024506 86.0 247.025101 121.0 248.029404 80.0 249.040497 263.0 259.995911 341.0 261.004303 616.0 262.007507 87.0 275.019714 294.0 293.030304 111.0 294.233887 69.0 300.998596 111.0 335.040588 999.0 336.044891 175.0 348.534912 69.0 383.625305 71.0 387.165588 166.0 395.06189 923.0 396.065094 221.0 409.148102 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351648 PEPMASS=857.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 682.2025 Da; putative annotation: N/A; putative formula: C42H34O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_G:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351648 SCANS=30109 58.6576 10.0 59.013 122.0 71.0131 158.0 75.008202 55.0 75.423302 11.0 77.6548 11.0 85.029099 239.0 87.008301 23.0 89.0242 11.0 94.394997 10.0 95.013496 87.0 98.287201 12.0 99.0084 92.0 103.003502 25.0 112.0168 85.0 113.024399 643.0 115.003601 40.0 117.019402 57.0 119.050201 21.0 121.029503 181.0 129.020004 20.0 135.006699 43.0 135.044907 12.0 139.001602 22.0 153.017303 50.0 166.996201 184.0 175.024597 75.0 178.996399 13.0 183.744904 12.0 197.007202 74.0 201.022293 120.0 241.087402 185.0 263.068787 451.0 264.072296 18.0 335.841187 13.0 356.581512 11.0 379.080994 21.0 417.119812 117.0 439.100891 999.0 440.105499 78.0 576.228821 13.0 616.838013 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351649 PEPMASS=547.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 43.9846 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351649 SCANS=30110 99.019302 86.0 104.299202 87.0 113.024002 89.0 122.473396 77.0 145.028503 555.0 161.0233 999.0 173.529099 174.0 173.547607 861.0 175.038803 185.0 179.034805 111.0 191.033707 249.0 209.044296 305.0 281.065887 168.0 311.077393 160.0 353.085907 237.0 371.097687 102.0 503.1539 191.0 547.144775 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351650 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 64.0678 Da; putative annotation: N/A; putative formula: C6H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351650 SCANS=30111 54.026402 74.0 57.033901 160.0 59.013302 379.0 61.028801 74.0 67.6689 80.0 71.013 111.0 71.049301 106.0 72.992699 175.0 79.269997 73.0 81.070801 133.0 83.013496 93.0 83.050003 146.0 85.028999 149.0 87.0084 137.0 87.044899 142.0 88.474403 71.0 89.025299 71.0 95.050102 115.0 97.029099 167.0 97.403801 66.0 109.065697 87.0 113.024696 78.0 115.040199 267.0 119.312798 74.0 125.060898 183.0 129.055695 172.0 130.382202 81.0 133.102203 85.0 148.973099 96.0 151.113297 361.0 158.763 88.0 166.059402 96.0 169.086304 111.0 169.123703 165.0 177.0923 252.0 185.252594 79.0 189.015793 98.0 193.086395 71.0 195.102997 440.0 196.819397 83.0 197.082596 137.0 213.113098 625.0 215.058807 103.0 239.093002 281.0 241.093094 81.0 257.07019 100.0 257.075195 125.0 257.10321 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351651 PEPMASS=983.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 804.4196 Da; putative annotation: N/A; putative formula: C45H60N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351651 SCANS=30112 71.012901 338.0 72.992104 304.0 73.028603 124.0 73.124702 59.0 75.6259 57.0 78.670898 58.0 79.316299 50.0 84.072304 59.0 85.028603 157.0 89.023499 462.0 89.668701 56.0 99.007896 79.0 101.023598 513.0 102.634102 59.0 102.940102 55.0 106.142799 62.0 113.023598 298.0 119.034302 204.0 125.023201 59.0 126.781303 65.0 128.348495 71.0 133.311798 59.0 135.029297 61.0 139.660294 50.0 143.034302 105.0 147.029099 74.0 159.029404 70.0 161.045105 112.0 168.132904 62.0 191.019302 159.0 211.048096 63.0 221.066895 96.0 303.499115 187.0 416.327911 61.0 418.057495 63.0 447.824188 66.0 467.300812 81.0 611.342712 87.0 629.356018 285.0 775.413574 117.0 781.588928 57.0 788.064575 72.0 791.412903 116.0 937.465271 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351652 PEPMASS=631.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 454.4032 Da; putative annotation: N/A; putative formula: C29H58O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351652 SCANS=30113 57.0336 362.0 59.012798 362.0 69.033501 148.0 71.012703 301.0 71.049202 117.0 72.992203 193.0 73.028397 155.0 75.007599 142.0 83.049202 261.0 85.028297 338.0 87.007797 158.0 87.043999 224.0 97.028297 209.0 99.007896 390.0 99.044197 189.0 101.023399 141.0 109.028702 96.0 109.065002 105.0 111.044403 82.0 111.080902 92.0 112.984497 201.0 113.0233 220.0 115.039101 88.0 121.065697 115.0 123.044197 91.0 123.080597 88.0 141.018799 334.0 155.106201 105.0 159.029694 81.0 163.0392 83.0 224.385605 101.0 224.408295 125.0 255.195908 88.0 257.175415 89.0 263.165894 135.0 281.176086 110.0 283.192688 122.0 289.1427 93.0 301.201904 148.0 311.223511 85.0 313.236908 165.0 317.200897 97.0 331.249115 301.0 347.24469 176.0 489.3237 114.0 552.530884 99.0 571.425598 114.0 613.437317 159.0 615.352173 83.0 631.451477 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351653 PEPMASS=554.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.2088 Da; putative annotation: N/A; putative formula: C23H29N3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_9NEG:scan:5438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351653 SCANS=30114 71.013802 52.0 72.992897 13.0 75.008698 32.0 85.029503 194.0 86.032898 38.0 87.008698 30.0 89.0242 10.0 95.013802 100.0 96.016998 18.0 96.960098 71.0 99.008797 61.0 103.003502 28.0 113.024498 405.0 114.027702 94.0 115.003502 15.0 117.019402 33.0 129.019196 28.0 135.045105 12.0 151.040497 12.0 167.035095 35.0 175.024994 117.0 176.028107 30.0 182.058594 24.0 183.061798 13.0 186.068695 15.0 193.034698 12.0 203.071594 14.0 204.078903 24.0 218.094803 11.0 219.098602 11.0 269.155487 19.0 270.158813 27.0 286.157104 12.0 287.161102 20.0 302.184998 16.0 303.159912 14.0 304.163696 11.0 313.145111 27.0 314.148987 59.0 330.145599 15.0 331.153595 11.0 345.1716 80.0 346.174988 233.0 362.171295 19.0 363.17691 38.0 377.196289 57.0 378.201294 149.0 474.288086 18.0 494.352997 53.0 554.233276 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351654 PEPMASS=320.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 95.0491 Da; putative annotation: N/A; putative formula: C4H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D003d0:scan:4034 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351654 SCANS=30115 53.842999 42.0 59.4431 52.0 65.0131 150.0 66.0084 278.0 67.656197 47.0 70.139999 46.0 80.928596 52.0 82.039803 89.0 87.502296 54.0 97.653 56.0 106.039902 999.0 106.047203 65.0 107.0355 181.0 107.043602 65.0 120.055603 76.0 121.051003 106.0 126.917099 60.0 130.0401 67.0 131.035202 97.0 132.041901 56.0 132.056198 79.0 133.051193 98.0 147.066605 82.0 160.061905 72.0 172.061996 105.0 196.062805 56.0 225.086807 81.0 251.104904 63.0 254.116806 66.0 266.117401 74.0 293.130493 122.0 320.13739 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351655 PEPMASS=860.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 711.5634 Da; putative annotation: N/A; putative formula: C38H69N11O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086729:Polar_QEx_NEG_VAT_ob_2:scan:3424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351655 SCANS=30116 65.241699 97.0 66.685997 95.0 71.013298 482.0 71.7444 109.0 73.104698 102.0 75.480598 99.0 84.322701 116.0 89.024101 429.0 97.749001 371.0 98.924202 105.0 101.0242 394.0 113.0242 254.0 131.034805 168.0 133.074905 109.0 161.045303 139.0 227.505295 110.0 489.958588 111.0 860.614685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351656 PEPMASS=174.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 2.9165 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091042:Sample_C5:scan:7836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351656 SCANS=30117 90.972198 329.0 102.823502 98.0 118.967697 999.0 128.565506 101.0 146.962708 948.0 153.492203 97.0 172.040405 105.0 174.956497 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351657 PEPMASS=765.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 604.3375 Da; putative annotation: N/A; putative formula: C41H48O2S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:4809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351657 SCANS=30118 54.09 29.0 54.420101 35.0 59.012501 90.0 60.991798 42.0 66.328598 41.0 71.012497 198.0 73.028099 58.0 74.910698 38.0 78.957703 406.0 85.028198 98.0 85.099998 36.0 89.022797 43.0 92.926598 55.0 94.923302 41.0 96.9589 500.0 96.968399 999.0 101.023102 166.0 102.116898 45.0 102.168602 45.0 113.023102 107.0 116.1903 36.0 121.5979 47.0 130.603699 33.0 135.044403 80.0 147.056107 64.0 161.045105 51.0 181.557999 43.0 181.619003 40.0 229.708694 44.0 229.881805 46.0 285.042206 40.0 334.37851 46.0 336.584595 40.0 408.374786 43.0 587.716614 43.0 588.426086 44.0 667.40802 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351658 PEPMASS=732.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 539.411 Da; putative annotation: N/A; putative formula: C31H58NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351658 SCANS=30119 57.769501 180.0 59.012699 326.0 64.9692 150.0 67.605202 145.0 71.012901 881.0 72.992104 274.0 73.729401 164.0 74.897003 187.0 75.007698 359.0 79.500099 162.0 80.668404 153.0 80.985901 148.0 85.028397 643.0 85.902702 160.0 87.007698 324.0 89.023201 220.0 93.216103 162.0 99.007698 171.0 103.0812 183.0 112.971298 158.0 112.985001 199.0 113.023499 999.0 116.370499 207.0 121.117996 140.0 127.014503 157.0 151.992294 160.0 154.995697 873.0 191.536194 139.0 193.035507 176.0 274.555389 156.0 303.4953 306.0 519.77832 152.0 674.484375 312.0 695.7901 167.0 700.873718 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351659 PEPMASS=857.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.0752 Da; putative annotation: N/A; putative formula: C21H45O6P3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SFG-WM_n:scan:6865 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351659 SCANS=30120 78.360497 18.0 83.012901 50.0 85.028503 70.0 87.007797 48.0 89.023499 999.0 89.0299 29.0 95.013 61.0 101.023499 800.0 101.031097 38.0 102.026497 22.0 107.7286 18.0 113.023598 443.0 119.034203 240.0 131.034302 63.0 143.034302 109.0 149.044205 30.0 161.045303 104.0 179.055206 59.0 215.810593 43.0 215.831604 36.0 305.020508 23.0 351.602112 21.0 367.359314 73.0 392.388885 42.0 648.627319 117.0 649.629578 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351660 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304993 Boldine (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351660 SCANS=30121 64.8964 21.0 92.946297 21.0 99.728699 22.0 107.263298 19.0 107.6745 19.0 112.447899 24.0 157.1707 21.0 173.437698 24.0 173.466995 26.0 173.508896 42.0 173.514801 27.0 173.521805 96.0 173.532898 141.0 173.548599 201.0 173.560104 91.0 173.572296 45.0 173.587204 25.0 196.250793 20.0 224.046799 155.0 239.070099 63.0 252.041595 238.0 253.046997 33.0 260.913513 23.0 267.064606 223.0 282.111694 118.0 310.107086 989.0 310.148499 47.0 311.109314 84.0 319.041412 23.0 325.130402 963.0 326.134003 80.0 340.1539 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351661 PEPMASS=1001.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 822.4927 Da; putative annotation: N/A; putative formula: C41H70N6O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351661 SCANS=30122 83.012199 18.0 83.886002 12.0 85.028 60.0 85.866699 12.0 87.007103 78.0 89.022697 378.0 97.028397 47.0 99.007401 17.0 100.009102 14.0 101.022797 376.0 101.029198 22.0 109.843102 16.0 113.022797 198.0 115.038399 17.0 116.187103 16.0 119.033501 129.0 125.022797 154.0 131.033798 30.0 135.116898 18.0 143.0336 70.0 149.044205 23.0 161.044693 100.0 175.147202 24.0 179.054901 88.0 185.044907 19.0 203.180603 28.0 221.066299 30.0 229.195602 67.0 235.082199 158.0 239.098602 17.0 253.093094 43.0 257.227295 193.0 273.186096 161.0 277.096802 19.0 287.077087 35.0 289.963989 17.0 301.217285 999.0 305.087891 36.0 312.939606 20.0 323.097595 22.0 339.2005 26.0 394.553589 14.0 397.135406 628.0 415.146393 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351662 PEPMASS=349.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 156.0941 Da; putative annotation: N/A; putative formula: C12H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:1_Palsa_ext:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351662 SCANS=30123 57.0336 95.0 59.012798 999.0 72.991997 66.0 73.028397 105.0 83.049103 116.0 85.028603 108.0 87.007599 71.0 95.049301 67.0 99.044098 73.0 109.064697 64.0 111.0439 119.0 123.080299 74.0 135.079895 65.0 151.075394 65.0 159.080795 76.0 171.0802 62.0 173.060303 74.0 173.096695 120.0 177.030396 87.0 177.091003 63.0 189.091202 81.0 189.127899 93.0 191.107193 70.0 199.112595 102.0 201.091599 79.0 201.127899 97.0 203.107605 69.0 217.086899 91.0 217.123398 170.0 217.158798 178.0 219.1026 86.0 219.138504 91.0 219.588898 175.0 227.1073 182.0 243.102402 80.0 243.138702 296.0 245.117996 227.0 261.114288 117.0 261.149506 513.0 261.181396 62.0 277.144592 61.0 287.128601 221.0 287.165497 92.0 289.108887 88.0 305.068512 69.0 305.139404 691.0 305.175812 220.0 331.156189 78.0 349.128601 698.0 349.167114 571.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351663 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 74.0465 Da; putative annotation: N/A; putative formula: C2H6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351663 SCANS=30124 91.038597 21.0 97.064301 13.0 123.080101 12.0 125.095901 49.0 139.111603 55.0 141.127197 29.0 167.106598 138.0 171.101303 13.0 185.117294 999.0 201.112595 14.0 211.097107 30.0 229.107803 111.0 303.144806 315.0 303.212799 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351664 PEPMASS=427.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 86.0172 Da; putative annotation: N/A; putative formula: C7H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351664 SCANS=30125 53.2183 11.0 54.063099 11.0 57.033901 396.0 59.013199 251.0 71.013298 95.0 73.028999 37.0 83.013603 23.0 85.009903 51.0 85.028999 12.0 89.024101 103.0 99.044998 638.0 101.0177 20.0 101.024399 364.0 113.024399 135.0 115.021698 14.0 119.035004 53.0 123.044998 68.0 125.0243 209.0 130.998505 26.0 131.035095 24.0 141.055603 23.0 143.034805 80.0 145.031403 101.0 149.045395 53.0 157.030899 29.0 161.045502 88.0 175.041702 14.0 179.056198 45.0 183.066299 12.0 187.041794 44.0 199.041702 16.0 203.056702 14.0 207.767105 12.0 217.0522 86.0 221.067001 40.0 235.063202 26.0 307.084412 93.0 325.12851 27.0 337.094696 37.0 365.157104 13.0 427.118195 999.0 427.171692 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351665 PEPMASS=385.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 44.0037 Da; putative annotation: N/A; putative formula: C5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351665 SCANS=30126 71.013802 665.0 71.024002 104.0 71.228401 135.0 72.992401 178.0 74.562599 83.0 74.990196 391.0 75.008202 365.0 75.089996 148.0 85.030098 990.0 85.269997 83.0 85.343697 113.0 85.877899 152.0 86.966797 91.0 87.027199 87.0 89.0243 999.0 91.055199 982.0 91.281197 91.0 96.961197 300.0 99.007896 235.0 99.0756 182.0 103.006302 130.0 111.012604 182.0 113.027397 347.0 113.0924 104.0 113.651299 96.0 113.761902 256.0 113.778801 78.0 114.027 126.0 117.033096 278.0 119.011803 152.0 119.033897 217.0 119.378502 104.0 123.1707 113.0 135.042892 243.0 147.009903 287.0 157.627594 109.0 179.055298 239.0 193.047607 317.0 196.035507 248.0 205.050705 208.0 205.272598 113.0 205.290298 217.0 209.528107 78.0 249.060104 204.0 249.161896 143.0 250.844803 109.0 267.072693 899.0 294.141113 213.0 341.110504 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351666 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 72.086 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Mayo035_pool_L_083_NEG_17Mar17_Lola-WCSH7906:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351666 SCANS=30127 99.1595 31.0 141.204498 99.0 152.924606 39.0 165.303604 28.0 166.994095 26.0 173.106598 39.0 183.195602 34.0 194.213806 25.0 205.217499 36.0 207.219803 27.0 209.271103 28.0 213.103195 17.0 221.326996 22.0 223.268295 154.0 225.489502 36.0 229.136398 169.0 239.078003 60.0 243.298599 21.0 248.934006 25.0 251.378906 68.0 253.323196 118.0 267.172485 999.0 267.866913 10.0 275.287689 51.0 279.18869 16.0 281.26181 51.0 283.279694 30.0 293.170685 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351667 PEPMASS=267.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 58.0744 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14338:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351667 SCANS=30128 61.988499 140.0 69.004303 126.0 72.993698 149.0 74.989197 190.0 82.004501 161.0 96.960098 102.0 98.036301 140.0 111.045403 120.0 117.036598 126.0 123.081802 140.0 125.0252 155.0 126.055099 126.0 133.067505 129.0 136.046097 172.0 137.200806 64.0 139.041199 93.0 141.091797 278.0 149.009293 178.0 150.070297 123.0 155.890106 129.0 165.0569 117.0 167.559204 56.0 167.694107 58.0 169.088394 254.0 177.999603 137.0 179.032806 70.0 182.088196 131.0 185.367905 53.0 195.174896 123.0 196.179398 196.0 196.943893 99.0 197.902802 126.0 198.944305 146.0 201.108505 67.0 206.167404 96.0 209.085007 134.0 210.090393 511.0 211.523499 64.0 215.920197 126.0 221.087402 149.0 223.168198 999.0 223.215195 111.0 223.465698 67.0 224.096207 120.0 224.173401 275.0 224.517197 58.0 232.933395 105.0 266.123596 88.0 267.120789 149.0 267.158813 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351668 PEPMASS=1500.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1321.1265 Da; putative annotation: N/A; putative formula: C76H140N18O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:5086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351668 SCANS=30129 85.028198 103.0 89.023598 999.0 101.017303 81.0 101.023598 905.0 102.806503 70.0 113.023697 476.0 119.034203 386.0 131.033401 106.0 143.033493 196.0 161.045105 177.0 179.054993 159.0 281.246399 74.0 283.263 92.0 303.234802 88.0 305.044586 166.0 342.581787 88.0 564.53241 262.0 726.586792 316.0 920.320129 101.0 1072.305542 87.0 1257.849731 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351669 PEPMASS=177.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351669 SCANS=30130 57.034302 83.0 58.029499 78.0 59.013802 180.0 71.013901 97.0 72.993301 212.0 73.029503 88.0 74.024597 66.0 78.959198 238.0 79.957199 79.0 80.965302 999.0 83.013802 67.0 85.029602 122.0 86.024902 121.0 87.008904 229.0 94.990196 61.0 96.960297 141.0 96.969498 79.0 97.029404 62.0 98.024902 97.0 99.008698 73.0 100.040604 102.0 101.024498 84.0 110.024803 94.0 110.060898 63.0 111.008499 62.0 111.019798 59.0 112.040604 148.0 113.024597 89.0 122.060898 84.0 124.040604 86.0 125.0242 69.0 126.056297 114.0 127.039902 62.0 134.061005 59.0 138.056198 110.0 139.039902 59.0 140.035095 72.0 151.076294 60.0 164.072205 122.0 176.071304 60.0 176.108597 134.0 178.086899 66.0 194.118805 129.0 216.3423 90.0 220.0979 164.0 238.108307 77.0 264.087311 105.0 282.096985 143.0 326.089111 702.0 326.121307 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351670 PEPMASS=662.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 483.4296 Da; putative annotation: N/A; putative formula: C30H53N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096853_n:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351670 SCANS=30131 57.033001 89.0 59.012402 894.0 61.148201 75.0 65.054604 88.0 71.012299 676.0 81.926498 88.0 89.023003 999.0 101.023003 617.0 112.984299 589.0 113.022797 338.0 117.307899 99.0 119.033897 493.0 124.298599 87.0 128.369202 116.0 171.930099 86.0 174.023895 86.0 178.268494 98.0 179.054398 133.0 180.927307 89.0 219.926804 95.0 241.217499 196.0 255.231598 135.0 309.317108 266.0 323.220093 155.0 355.320801 142.0 371.329987 190.0 410.36319 674.0 444.868591 108.0 481.29599 115.0 490.901611 107.0 500.434692 119.0 662.485413 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351671 PEPMASS=423.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 128.0313 Da; putative annotation: N/A; putative formula: C6H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351671 SCANS=30132 71.013397 18.0 81.034302 143.0 83.049896 999.0 85.029099 12.0 93.0345 110.0 107.050003 13.0 109.022003 10.0 109.029503 179.0 111.045197 91.0 113.0243 12.0 117.034599 21.0 121.029602 448.0 123.045303 787.0 137.024597 230.0 145.029495 55.0 155.035202 357.0 161.045197 17.0 173.045197 10.0 423.126709 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351672 PEPMASS=243.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 51.0931 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:204_p16_0min_VC_UR_Claudia_r1_DDA_NEG:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351672 SCANS=30133 69.091103 61.0 69.095596 59.0 69.098999 53.0 69.105499 88.0 69.1091 88.0 69.115097 71.0 69.122597 56.0 69.128403 138.0 69.138603 77.0 69.1465 73.0 69.150497 47.0 69.156097 46.0 69.1623 93.0 69.1791 77.0 69.187798 45.0 69.1922 46.0 69.196098 44.0 85.3638 89.0 85.376801 58.0 91.987701 53.0 91.998802 62.0 92.003098 55.0 92.012703 62.0 92.0242 62.0 92.0327 71.0 92.059502 44.0 92.084297 70.0 92.109703 54.0 100.003899 81.0 120.250198 75.0 128.504593 57.0 128.523499 46.0 128.526703 45.0 128.568497 45.0 128.587997 46.0 143.107895 66.0 163.039902 82.0 181.123306 148.0 191.866394 78.0 191.943893 80.0 191.990005 61.0 192.014404 50.0 192.035202 62.0 192.096603 57.0 192.246994 50.0 199.133606 999.0 199.844406 56.0 200.721802 82.0 225.113098 133.0 239.668701 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351673 PEPMASS=579.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 354.2402 Da; putative annotation: N/A; putative formula: C20H34O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351673 SCANS=30134 71.012398 185.0 73.027802 26.0 75.007301 579.0 81.033096 15.0 82.952797 20.0 83.012398 89.0 83.048698 61.0 85.028 203.0 85.064003 17.0 87.007301 248.0 87.043602 92.0 89.023102 36.0 95.048599 32.0 97.028 25.0 97.064201 16.0 99.007202 16.0 101.022903 48.0 109.064598 24.0 111.007401 334.0 111.043602 32.0 113.022797 110.0 113.059196 58.0 115.038399 39.0 127.0755 16.0 128.033798 18.0 129.018005 332.0 139.075104 25.0 143.106796 61.0 151.075897 16.0 153.0905 19.0 163.111893 23.0 171.101898 76.0 172.1091 18.0 173.117493 75.0 181.121994 28.0 185.117401 28.0 187.133408 34.0 193.122299 27.0 209.152695 18.0 211.134293 19.0 229.160095 23.0 247.170197 25.0 265.180511 78.0 305.211914 72.0 323.223297 144.0 335.222107 29.0 353.232697 146.0 543.281677 15.0 561.292114 266.0 579.302795 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351674 PEPMASS=238.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 89.9486 Da; putative annotation: N/A; putative formula: CH-1O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF23_NEG:scan:2821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351674 SCANS=30135 56.984798 69.0 65.136002 78.0 67.646797 101.0 69.540802 91.0 71.013298 418.0 80.003304 93.0 89.024002 411.0 95.012901 95.0 99.167999 82.0 101.023697 149.0 108.757698 84.0 113.023804 210.0 116.196297 85.0 119.0336 113.0 127.946701 93.0 131.033905 109.0 141.016098 999.0 155.693405 101.0 171.086899 110.0 173.472397 97.0 226.401306 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351675 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351675 SCANS=30136 55.019501 145.0 57.035702 18.0 59.014198 98.0 71.014099 156.0 73.029404 119.0 77.0392 21.0 83.013496 110.0 85.029701 20.0 89.024498 162.0 91.055298 999.0 101.024399 740.0 119.035202 182.0 121.029099 64.0 131.0345 33.0 135.044907 140.0 149.045395 36.0 170.154205 18.0 211.091995 13.0 285.139008 12.0 285.180115 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351676 PEPMASS=411.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 74.0397 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:11387 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351676 SCANS=30137 56.696098 158.0 69.688698 159.0 72.134499 155.0 73.028603 158.0 99.9244 273.0 115.919502 398.0 116.927696 999.0 120.1418 152.0 153.896103 158.0 219.880295 176.0 276.225311 176.0 328.587585 190.0 349.072601 192.0 364.131195 173.0 375.325012 176.0 411.382812 558.0 411.5354 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351677 PEPMASS=609.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 446.2515 Da; putative annotation: N/A; putative formula: C20H26N14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351677 SCANS=30138 51.905701 50.0 56.538101 48.0 59.013 398.0 66.701103 54.0 67.915298 55.0 71.0131 120.0 73.028702 241.0 75.194397 54.0 79.117798 50.0 80.447197 68.0 85.028801 135.0 86.000504 60.0 87.008301 133.0 87.044899 69.0 89.023697 77.0 91.890999 67.0 99.3274 55.0 101.0242 60.0 103.040001 75.0 114.791298 57.0 115.0401 150.0 122.097099 54.0 127.039398 77.0 131.034805 255.0 141.091904 999.0 143.0345 371.0 145.050598 153.0 163.061203 152.0 205.071396 344.0 216.254501 71.0 247.083206 82.0 451.217499 666.0 609.309082 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351678 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 418.1273 Da; putative annotation: N/A; putative formula: C21H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351678 SCANS=30139 55.017899 173.0 57.0336 293.0 59.012798 600.0 69.033501 182.0 71.012802 445.0 72.991997 876.0 73.028503 999.0 75.007599 407.0 85.028397 398.0 87.007599 556.0 87.043999 282.0 93.033401 190.0 97.028503 398.0 98.000099 234.0 99.007896 267.0 99.043999 372.0 101.0233 392.0 107.048897 228.0 109.028603 271.0 109.065102 231.0 111.007896 234.0 111.044296 312.0 113.023499 285.0 115.9198 391.0 116.927498 603.0 121.064598 307.0 123.044601 306.0 125.0233 253.0 125.0606 171.0 127.039101 292.0 135.044205 251.0 137.060394 456.0 139.039307 232.0 145.049103 180.0 149.059799 202.0 151.039307 227.0 160.841904 294.0 163.039597 172.0 163.075394 239.0 165.055298 178.0 177.055298 172.0 193.086807 191.0 201.093201 168.0 203.071396 248.0 205.086105 264.0 221.080002 187.0 225.944397 170.0 225.965698 173.0 259.098389 191.0 581.231873 728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351679 PEPMASS=427.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 86.0282 Da; putative annotation: N/A; putative formula: C4H7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351679 SCANS=30140 57.0336 184.0 59.012798 292.0 69.498199 144.0 71.012703 284.0 71.049103 158.0 72.992104 467.0 73.028503 652.0 74.477203 170.0 75.007698 296.0 79.272903 146.0 79.9562 474.0 80.964203 999.0 83.012703 223.0 85.028603 161.0 87.007698 506.0 87.044098 233.0 97.028503 214.0 99.007797 246.0 99.044197 161.0 101.0233 227.0 103.0839 166.0 109.064903 182.0 111.008003 156.0 111.044098 288.0 113.023399 227.0 115.039497 159.0 121.064903 201.0 123.044197 284.0 125.0233 177.0 127.039497 225.0 137.059906 268.0 139.039307 161.0 153.055099 147.0 163.075806 241.0 167.034195 143.0 167.071198 184.0 172.983002 157.0 176.278 155.0 189.092102 219.0 191.107101 230.0 205.086395 173.0 210.002106 327.0 210.013596 194.0 215.106903 144.0 218.655304 146.0 235.096497 186.0 291.126709 183.0 303.50119 215.0 379.8255 144.0 427.158203 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351680 PEPMASS=289.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 52.0681 Da; putative annotation: N/A; putative formula: C5H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S02:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351680 SCANS=30141 57.034698 420.0 58.006302 247.0 59.014099 598.0 61.285801 117.0 62.454899 132.0 68.043297 105.0 69.079697 126.0 71.013298 141.0 71.725098 122.0 73.028702 200.0 82.400803 136.0 87.008797 507.0 87.045303 134.0 95.049896 158.0 97.0299 111.0 97.065903 342.0 99.045303 253.0 101.024498 120.0 113.0606 152.0 120.914398 135.0 121.254204 133.0 127.040298 146.0 139.397293 128.0 185.082199 155.0 252.907394 126.0 289.094513 277.0 289.128906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351681 PEPMASS=307.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0784 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_36a_NEG:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351681 SCANS=30142 57.0336 111.0 59.012901 131.0 72.992203 77.0 73.028397 59.0 79.956299 111.0 80.964104 280.0 83.049202 117.0 85.028397 46.0 87.007698 999.0 96.959 189.0 97.028297 45.0 109.064796 46.0 111.044197 155.0 121.064697 51.0 123.043999 62.0 125.059402 51.0 147.044098 56.0 147.080795 73.0 149.0961 49.0 161.096405 158.0 163.0755 55.0 165.0923 69.0 173.096802 68.0 175.0392 90.0 175.075607 138.0 175.112 246.0 177.091293 60.0 177.127808 45.0 189.091797 49.0 191.107407 61.0 201.091507 107.0 201.127502 129.0 203.106995 53.0 217.086105 58.0 217.123795 46.0 219.065201 136.0 219.101898 208.0 219.138596 269.0 219.830505 81.0 235.132904 56.0 245.082703 48.0 245.119293 125.0 263.0578 47.0 263.093506 211.0 263.128815 409.0 263.164795 97.0 307.049194 90.0 307.083496 430.0 307.119293 755.0 307.155792 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351682 PEPMASS=307.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 82.0533 Da; putative annotation: N/A; putative formula: C4H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D001d-14:scan:3842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351682 SCANS=30143 64.857101 126.0 65.0131 415.0 66.008202 399.0 71.485603 115.0 72.7472 123.0 74.510902 127.0 82.039803 351.0 82.263901 136.0 90.0084 141.0 92.024101 198.0 106.0401 999.0 107.035301 229.0 121.051003 174.0 130.040298 183.0 132.055298 159.0 133.0513 225.0 145.051407 198.0 158.339401 160.0 159.066498 180.0 161.082108 190.0 171.066696 184.0 174.079605 173.0 186.0784 252.0 198.079102 242.0 213.087906 242.0 224.094803 158.0 225.089905 172.0 265.121399 187.0 266.115692 229.0 266.98819 291.0 267.904297 150.0 307.143188 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351683 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 98.037 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351683 SCANS=30144 59.0126 552.0 59.277699 90.0 62.756199 75.0 64.7957 87.0 69.033203 213.0 71.012398 169.0 72.991898 106.0 73.028099 204.0 74.9897 294.0 79.9561 131.0 81.033096 178.0 83.048897 285.0 85.028198 223.0 97.028297 175.0 107.049004 119.0 109.027802 154.0 109.0644 165.0 111.007301 344.0 111.079903 178.0 115.038803 99.0 125.059998 112.0 136.989899 228.0 137.059601 207.0 139.038498 101.0 153.054504 228.0 155.069397 186.0 180.195404 100.0 199.059906 249.0 201.039597 131.0 247.116898 121.0 273.098389 123.0 290.978088 90.0 291.05069 159.0 291.084106 110.0 291.111206 999.0 291.141815 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351684 PEPMASS=1119.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 778.4438 Da; putative annotation: N/A; putative formula: C41H66N2O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351684 SCANS=30145 98.031898 83.0 101.025299 131.0 119.0355 179.0 141.020401 80.0 143.035294 172.0 143.4272 47.0 143.627197 60.0 144.037506 74.0 161.046494 89.0 162.048904 151.0 179.058899 316.0 179.462296 45.0 193.038193 65.0 205.073395 89.0 216.425705 36.0 220.990402 44.0 221.065002 247.0 226.183105 48.0 237.677094 39.0 247.450302 41.0 253.212906 48.0 263.077606 319.0 264.08429 102.0 268.222595 41.0 281.084106 127.0 282.092285 89.0 288.377899 36.0 290.680786 36.0 311.730499 36.0 325.249298 36.0 325.460693 48.0 341.103485 68.0 404.529999 48.0 456.322205 75.0 540.649414 38.0 583.625488 38.0 649.706116 48.0 664.425171 44.0 722.072815 48.0 841.428589 48.0 923.34082 75.0 975.770386 42.0 1028.480957 51.0 1042.222778 36.0 1118.141235 36.0 1118.446411 57.0 1118.690063 36.0 1119.214355 45.0 1119.522095 999.0 1119.996948 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351685 PEPMASS=471.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 134.0844 Da; putative annotation: N/A; putative formula: C8H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_15b_NEG:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351685 SCANS=30146 59.012901 84.0 71.012802 73.0 72.991997 77.0 73.028603 48.0 78.917801 103.0 78.957901 72.0 79.956398 114.0 80.915901 105.0 80.964203 109.0 85.028503 65.0 87.007599 44.0 96.959099 417.0 96.965897 48.0 96.968903 49.0 98.955002 205.0 98.961899 49.0 99.924698 84.0 100.932602 75.0 108.019798 41.0 109.064697 43.0 110.105301 38.0 115.865601 38.0 115.9198 224.0 116.927597 999.0 118.898598 219.0 121.446098 42.0 126.903702 65.0 134.893707 167.0 155.108307 45.0 160.840393 53.0 171.982193 122.0 197.002594 55.0 225.148499 88.0 229.257797 36.0 241.001999 72.0 242.999405 79.0 319.100494 51.0 339.240387 46.0 427.119202 102.0 427.204895 70.0 435.087097 64.0 471.110504 209.0 471.182098 54.0 471.220703 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351686 PEPMASS=221.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 27.9844 Da; putative annotation: N/A; putative formula: CHO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_75_tech2-neg:scan:3503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351686 SCANS=30147 160.041306 12.0 175.030197 61.0 175.996094 999.0 176.988098 603.0 177.986801 113.0 178.970398 40.0 194.022003 13.0 198.953201 14.0 202.111298 12.0 203.015701 47.0 205.1483 20.0 206.112396 19.0 220.0159 286.0 221.033005 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351687 PEPMASS=217.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 13.9686 Da; putative annotation: N/A; putative formula: C11H14N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_QC-Pool_L_016_NEG_07Oct16_Lola-WCSH8005:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351687 SCANS=30148 59.106201 57.0 74.132599 36.0 75.1912 51.0 89.309799 66.0 103.210503 61.0 113.339104 34.0 115.093201 153.0 125.195702 66.0 129.102707 129.0 135.240906 312.0 141.162292 102.0 143.094193 52.0 145.132706 111.0 149.151901 856.0 154.127106 101.0 157.0448 276.0 159.066605 999.0 169.298203 83.0 171.997696 289.0 173.196594 488.0 175.0737 453.0 179.278107 124.0 199.307098 486.0 203.039703 105.0 217.170197 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351688 PEPMASS=207.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 16.9115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_59NEG:scan:164 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351688 SCANS=30149 53.324902 123.0 55.6054 131.0 61.988499 568.0 66.841599 143.0 70.638199 139.0 71.706596 147.0 73.946297 472.0 87.926003 664.0 89.941597 182.0 95.051804 150.0 101.941597 999.0 104.796898 135.0 107.798798 132.0 111.562103 142.0 117.936897 767.0 119.939499 193.0 121.162201 169.0 125.874001 280.0 126.847702 143.0 127.870903 563.0 145.931793 471.0 163.929794 469.0 173.007507 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351689 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 136.0889 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351689 SCANS=30150 57.0336 128.0 59.012798 314.0 69.0336 81.0 71.012802 211.0 72.992104 276.0 73.028603 258.0 75.007797 353.0 81.033798 103.0 83.012604 73.0 83.049301 114.0 85.028397 201.0 87.007599 176.0 87.044197 78.0 89.023804 67.0 95.049103 117.0 97.028503 141.0 97.064796 100.0 99.007698 117.0 99.043999 248.0 101.023201 156.0 107.049103 66.0 109.065002 89.0 111.044197 126.0 113.023499 96.0 113.059998 89.0 115.039299 150.0 123.044502 130.0 125.022697 74.0 125.0597 116.0 127.0392 70.0 129.054901 69.0 135.080597 89.0 137.059998 75.0 139.075394 67.0 149.059601 98.0 151.076401 91.0 153.090897 77.0 155.070099 70.0 167.071198 86.0 177.075897 75.0 219.137894 229.0 219.166 185.0 285.125305 72.0 317.110809 71.0 317.149689 146.0 325.129913 198.0 329.122192 167.0 343.136414 94.0 361.097992 111.0 361.151703 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351690 PEPMASS=959.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 798.579 Da; putative annotation: N/A; putative formula: C44H82N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:10579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351690 SCANS=30151 71.012703 604.0 72.992104 94.0 82.3927 70.0 85.028801 139.0 86.567703 63.0 89.023399 999.0 92.220596 244.0 96.690002 64.0 101.023598 671.0 109.555199 69.0 113.023598 346.0 119.033997 542.0 128.098007 77.0 140.367996 73.0 143.033401 89.0 147.453293 65.0 168.440201 66.0 172.537399 99.0 281.247314 224.0 283.262787 119.0 343.687012 77.0 399.773499 74.0 543.910095 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351691 PEPMASS=258.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 70.0636 Da; putative annotation: N/A; putative formula: C2H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:3_b1t1_wt:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351691 SCANS=30152 50.387199 15.0 68.969704 15.0 75.912399 14.0 84.719498 15.0 100.075996 101.0 107.745003 14.0 114.091698 22.0 116.0495 15.0 116.071297 16.0 127.991699 27.0 128.070908 999.0 128.145294 21.0 130.086899 34.0 131.090302 33.0 142.086502 184.0 172.061096 309.0 185.166702 22.0 186.077103 36.0 186.169205 129.0 188.071793 104.0 214.0905 27.0 214.135605 33.0 258.155487 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351692 PEPMASS=371.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 238.0852 Da; putative annotation: N/A; putative formula: C13H18S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B4:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351692 SCANS=30153 57.034801 109.0 59.014099 188.0 71.014198 49.0 72.993401 130.0 73.029602 104.0 83.050301 65.0 85.0298 84.0 87.008904 130.0 95.050697 50.0 97.066299 52.0 99.0457 74.0 109.066597 57.0 111.045898 55.0 113.025002 73.0 115.040497 53.0 121.066399 58.0 123.082397 49.0 125.061302 58.0 135.082199 75.0 137.061493 54.0 149.0979 55.0 151.076996 78.0 159.119003 53.0 161.098297 72.0 163.076797 71.0 165.093002 55.0 177.093307 96.0 177.129593 225.0 179.107193 61.0 191.108795 49.0 193.123596 65.0 195.139893 50.0 203.108398 166.0 205.087708 54.0 221.119293 257.0 239.129593 108.0 247.098602 78.0 265.109314 275.0 265.145905 120.0 283.119385 183.0 283.155701 57.0 291.089203 51.0 309.098785 264.0 309.136505 153.0 327.109314 315.0 327.147308 143.0 353.081512 273.0 353.128998 111.0 371.098297 999.0 371.151306 570.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351693 PEPMASS=627.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 286.0851 Da; putative annotation: N/A; putative formula: C16H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351693 SCANS=30154 59.013 336.0 71.013199 180.0 72.992203 330.0 73.028702 875.0 75.007599 187.0 78.958 396.0 79.956398 472.0 80.964401 999.0 81.033699 137.0 83.012901 166.0 85.028503 219.0 87.008102 462.0 87.044296 144.0 96.959099 197.0 97.028801 325.0 99.008202 303.0 99.044701 167.0 101.0242 236.0 109.028702 167.0 111.007797 267.0 111.0448 209.0 113.023697 361.0 115.039497 170.0 121.064903 192.0 123.044502 276.0 125.023499 371.0 125.060303 183.0 137.060196 162.0 139.0392 198.0 141.054993 165.0 151.040207 142.0 151.076096 148.0 153.054993 212.0 157.049805 156.0 163.076004 210.0 163.111801 148.0 165.055695 285.0 179.071899 140.0 191.070602 154.0 208.333603 134.0 274.571289 134.0 285.076691 139.0 303.362091 265.0 355.153412 134.0 465.759888 175.0 490.883606 152.0 551.210327 139.0 627.183472 470.0 627.225586 555.0 627.267822 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351694 PEPMASS=753.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 604.3622 Da; putative annotation: N/A; putative formula: C45H49O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351694 SCANS=30155 59.012402 100.0 59.654301 25.0 68.3498 88.0 68.353401 36.0 71.012703 833.0 73.028397 221.0 81.033096 45.0 83.012604 63.0 83.048897 33.0 85.028397 222.0 89.023201 124.0 99.007896 135.0 99.012901 25.0 99.043602 56.0 101.0233 141.0 109.027901 41.0 113.023102 40.0 131.033798 54.0 143.146606 27.0 145.0495 100.0 149.044296 31.0 304.852386 27.0 308.700989 26.0 437.070709 26.0 575.362122 91.0 707.401978 999.0 753.410278 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351695 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:C18_aH2O_NEG_1:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351695 SCANS=30156 57.0336 125.0 59.012798 212.0 64.9589 57.0 71.012802 160.0 72.558197 55.0 72.991997 65.0 73.028297 171.0 79.590103 51.0 83.049004 75.0 85.028297 93.0 87.007401 74.0 99.236198 57.0 101.0233 262.0 113.0224 51.0 119.348396 55.0 163.060196 166.0 163.112106 82.0 165.090897 67.0 165.127502 93.0 167.451508 52.0 191.107193 117.0 191.143295 124.0 207.138397 73.0 209.117599 117.0 209.154099 115.0 217.123505 61.0 219.572205 90.0 219.597107 131.0 233.513306 53.0 235.133499 203.0 253.113205 73.0 253.143799 378.0 279.123108 182.0 297.100098 110.0 297.134888 999.0 297.171295 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351696 PEPMASS=856.637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.5806 Da; putative annotation: N/A; putative formula: C33H76N9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SPC-WM_n:scan:6330 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351696 SCANS=30157 83.0131 48.0 85.028702 84.0 87.007896 66.0 89.017197 17.0 89.023598 999.0 89.028999 20.0 95.0131 51.0 97.840401 12.0 99.007797 13.0 101.023598 954.0 101.030197 21.0 103.930298 10.0 113.023598 477.0 113.031197 12.0 113.0326 21.0 119.034203 271.0 125.0233 19.0 131.033905 61.0 143.034195 81.0 149.044601 26.0 161.044907 115.0 179.055801 50.0 239.238205 11.0 305.022308 21.0 305.06189 24.0 365.342285 69.0 390.374115 48.0 549.094482 11.0 592.043579 10.0 630.61322 29.0 648.628906 238.0 810.671814 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351697 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 143.0736 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:3432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351697 SCANS=30158 78.917397 13.0 92.049004 37.0 94.028198 367.0 94.033897 19.0 95.469704 12.0 96.958603 25.0 109.015404 16.0 116.048798 22.0 120.043999 349.0 142.064896 91.0 154.065399 18.0 155.389603 12.0 177.090805 25.0 179.118805 15.0 191.070099 15.0 205.097794 24.0 217.097504 31.0 221.108902 37.0 233.046402 14.0 249.102997 999.0 293.065796 98.0 293.094788 17.0 293.141815 22.0 293.180298 27.0 293.212708 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351698 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Codeine-6-.beta.-D-glucuronide (delta mass: 17.0151 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081877:F0060084:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351698 SCANS=30159 125.051697 50.0 131.048599 47.0 131.433502 63.0 131.453796 59.0 131.475098 117.0 131.481003 149.0 131.490295 136.0 131.497894 140.0 131.515305 115.0 131.521393 229.0 131.528595 64.0 131.533203 76.0 131.562393 63.0 131.588699 61.0 150.821594 51.0 152.803299 50.0 175.024506 102.0 178.629593 60.0 185.562607 46.0 189.634399 54.0 229.457108 47.0 249.347 57.0 254.273605 45.0 315.159912 999.0 316.163513 175.0 347.668701 46.0 354.769806 61.0 385.049408 50.0 461.2146 47.0 473.181091 335.0 474.184601 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351699 PEPMASS=121.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 11.963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14253:scan:4148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351699 SCANS=30160 15.4578 65.0 15.6229 65.0 15.9715 65.0 16.0373 65.0 16.139999 65.0 16.221399 65.0 16.451401 65.0 28.960899 72.0 30.701099 72.0 32.2267 65.0 32.5144 65.0 32.6227 65.0 33.355202 65.0 33.506901 65.0 33.761799 65.0 34.032299 65.0 34.124599 65.0 34.165199 65.0 34.458698 65.0 35.351299 65.0 35.468899 65.0 35.877701 65.0 36.350601 65.0 37.146801 65.0 38.0998 65.0 38.490002 65.0 38.577301 65.0 38.941399 65.0 39.376598 65.0 39.5662 65.0 39.977901 65.0 40.0187 362.0 41.3363 65.0 41.912399 65.0 41.998798 999.0 42.1007 130.0 42.229198 72.0 42.276501 80.0 42.379101 188.0 45.993698 680.0 50.047298 72.0 59.294399 72.0 66.081497 145.0 66.328102 109.0 76.9692 528.0 76.980202 188.0 76.993896 72.0 79.958099 507.0 94.614799 203.0 120.939598 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351700 PEPMASS=306.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 127.0633 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cochliobolus+Cu_WT_neg:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351700 SCANS=30161 53.021301 32.0 59.012402 187.0 61.9869 511.0 70.442497 30.0 71.012398 222.0 73.028099 95.0 92.023499 96.0 92.744698 35.0 97.028099 44.0 99.0438 77.0 101.023102 43.0 110.529999 31.0 116.070503 369.0 119.786102 32.0 120.493896 33.0 121.408401 28.0 123.5467 31.0 124.292999 34.0 125.023201 34.0 126.054604 54.0 127.399696 30.0 128.070099 144.0 130.086197 108.0 133.683594 33.0 142.049698 875.0 144.065903 47.0 147.064804 94.0 154.086105 95.0 156.065201 178.0 168.065094 35.0 172.097 86.0 174.076202 588.0 214.107605 41.0 216.087204 999.0 244.117905 44.0 288.108612 236.0 306.03299 35.0 306.090088 39.0 306.119598 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351701 PEPMASS=521.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 262.0463 Da; putative annotation: N/A; putative formula: C10H2N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:3_test:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351701 SCANS=30162 73.016403 17.0 75.717697 18.0 78.959602 289.0 96.970596 999.0 138.980194 34.0 141.633896 18.0 199.000107 101.0 231.027405 37.0 244.584702 20.0 259.023285 121.0 289.033508 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351702 PEPMASS=285.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 99.0685 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:2_b2t1_blank:scan:3243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351702 SCANS=30163 54.230999 11.0 71.7183 14.0 76.699097 14.0 99.044197 32.0 99.100899 13.0 116.070602 88.0 142.050598 272.0 142.065598 999.0 185.072693 22.0 223.124405 19.0 241.134399 334.0 249.149796 22.0 282.845612 13.0 285.077698 50.0 285.124786 62.0 285.207886 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351703 PEPMASS=368.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 158.0305 Da; putative annotation: N/A; putative formula: C9H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:3279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351703 SCANS=30164 59.012402 54.0 61.1856 34.0 62.5284 30.0 63.404202 30.0 85.028099 63.0 90.387901 42.0 101.798401 44.0 113.184898 42.0 134.035904 999.0 135.0392 767.0 149.059799 125.0 150.062897 118.0 178.026093 100.0 179.030197 70.0 192.067001 66.0 193.049698 517.0 194.053207 755.0 288.159698 54.0 368.109406 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351704 PEPMASS=403.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351704 SCANS=30165 51.814899 47.0 59.012501 999.0 59.647301 44.0 59.782902 42.0 67.017502 173.0 68.996803 162.0 70.963402 52.0 70.966698 81.0 71.012497 419.0 85.028 95.0 87.007401 52.0 89.023003 168.0 95.049004 381.0 101.022903 351.0 111.007301 187.0 113.023399 74.0 117.324501 45.0 119.033501 82.0 121.028099 129.0 123.0439 64.0 127.038498 148.0 139.002197 259.0 139.038498 190.0 165.053894 80.0 176.035706 43.0 179.106796 66.0 197.117294 334.0 209.043594 56.0 223.097 115.0 239.709793 43.0 241.071503 272.0 241.107193 805.0 283.11911 278.0 283.145813 50.0 284.527405 55.0 313.126709 67.0 343.139404 375.0 359.125397 54.0 370.175507 45.0 403.112793 231.0 403.162811 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351705 PEPMASS=637.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.1782 Da; putative annotation: [(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate; putative formula: C21H30O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351705 SCANS=30166 55.018101 34.0 57.033798 30.0 58.005299 28.0 59.013199 134.0 69.033897 16.0 71.013298 535.0 72.992798 56.0 73.029099 128.0 83.013496 92.0 85.029198 265.0 87.008499 36.0 89.024101 76.0 92.066399 15.0 95.013802 28.0 96.960098 11.0 97.029297 26.0 99.008797 73.0 101.024399 339.0 103.040199 13.0 113.024399 167.0 119.035103 21.0 125.0243 57.0 143.035004 18.0 161.0457 71.0 269.10379 58.0 319.415802 11.0 415.161102 362.0 431.154999 37.0 577.213806 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351706 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 118.0051 Da; putative annotation: N/A; putative formula: C7H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A45M_Neg_MS2_rep3:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351706 SCANS=30167 149.022705 103.0 151.003006 317.0 151.039795 84.0 162.102493 57.0 163.110901 106.0 169.064896 60.0 169.0746 54.0 169.124496 70.0 171.049606 60.0 173.022507 68.0 174.032394 152.0 175.0401 127.0 177.056198 60.0 177.123199 51.0 178.122299 81.0 183.009995 97.0 183.047104 70.0 184.993103 79.0 185.007904 60.0 187.039001 87.0 187.112305 65.0 189.054306 162.0 196.074097 65.0 197.059601 79.0 198.029694 65.0 199.038696 206.0 201.019699 328.0 207.104706 57.0 213.052094 87.0 213.116302 57.0 214.964005 70.0 215.0327 95.0 217.049896 190.0 224.050201 54.0 225.066696 57.0 226.028595 81.0 226.064697 62.0 226.078201 208.0 239.035797 62.0 239.128998 60.0 239.166504 81.0 241.049606 311.0 241.098694 79.0 241.143005 73.0 242.023499 51.0 243.027298 79.0 255.029602 68.0 255.078995 87.0 257.044891 81.0 285.039612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351707 PEPMASS=543.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 184.0006 Da; putative annotation: N/A; putative formula: C7H4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:10668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351707 SCANS=30168 51.048801 92.0 52.718498 96.0 53.6604 97.0 55.844299 96.0 55.859798 106.0 56.294102 93.0 59.0131 192.0 60.199402 113.0 60.917 98.0 61.987801 124.0 62.653801 90.0 64.705803 133.0 70.723198 115.0 71.013298 220.0 72.652496 108.0 78.094002 129.0 80.987198 120.0 83.049896 999.0 83.624603 109.0 86.877998 112.0 95.324097 156.0 111.482697 124.0 114.679901 121.0 115.509201 132.0 121.029602 646.0 122.590897 122.0 123.008598 111.0 135.045197 160.0 136.162598 118.0 139.025299 148.0 160.042297 137.0 169.014206 160.0 181.050903 158.0 205.087296 287.0 211.133698 169.0 215.035294 128.0 219.067703 152.0 219.1026 130.0 220.0383 183.0 247.024902 457.0 254.964203 134.0 273.735107 166.0 276.548798 157.0 359.141602 124.0 483.841003 159.0 511.123901 235.0 543.150574 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351708 PEPMASS=297.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 148.0455 Da; putative annotation: N/A; putative formula: H4N8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:6087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351708 SCANS=30169 51.5341 66.0 59.012798 999.0 61.987099 179.0 62.920399 63.0 67.553299 63.0 71.012604 92.0 72.991798 82.0 74.023499 267.0 74.515602 65.0 76.9478 62.0 88.039398 182.0 89.0233 153.0 114.055099 709.0 127.050102 65.0 130.085602 97.0 136.039001 62.0 141.065506 98.0 147.043701 189.0 148.048203 389.0 164.070694 97.0 165.055099 134.0 166.058807 180.0 183.113693 170.0 208.062195 102.0 221.999695 115.0 223.107803 220.0 238.071594 217.0 254.149597 191.0 254.186005 176.0 280.744385 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351709 PEPMASS=1101.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 760.4717 Da; putative annotation: N/A; putative formula: C51H60N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8421:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351709 SCANS=30170 71.014801 77.0 73.028297 25.0 85.028397 55.0 89.021896 36.0 101.022102 172.0 112.981499 32.0 113.0233 223.0 119.031799 148.0 125.023804 85.0 131.031799 293.0 133.008499 22.0 136.925003 27.0 137.018997 37.0 145.051605 23.0 149.040802 30.0 161.041306 259.0 178.843597 53.0 179.055893 430.0 180.972305 34.0 185.040802 26.0 186.046295 27.0 203.054199 26.0 209.989105 28.0 221.063904 174.0 233.063995 22.0 245.064606 79.0 258.965607 27.0 263.071808 270.0 305.097687 45.0 323.093811 120.0 324.107208 41.0 392.011902 24.0 420.319489 23.0 448.06781 36.0 455.137909 39.0 536.762817 40.0 585.378418 26.0 731.451416 250.0 732.461304 22.0 732.5 33.0 743.717712 27.0 893.426575 31.0 893.492126 28.0 894.491699 58.0 898.972229 21.0 1054.167603 33.0 1055.536987 999.0 1056.555542 354.0 1057.549194 48.0 1058.584839 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351710 PEPMASS=370.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 191.0947 Da; putative annotation: N/A; putative formula: C11H13NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F3:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351710 SCANS=30171 52.914299 38.0 54.48 37.0 59.0131 144.0 61.3722 39.0 71.013298 123.0 73.028999 61.0 73.758904 38.0 86.2229 40.0 89.023903 69.0 101.0242 164.0 108.325996 40.0 113.024498 89.0 119.985802 44.0 161.0448 55.0 165.091904 401.0 182.481903 42.0 258.394501 44.0 261.772003 44.0 296.425415 41.0 327.145386 999.0 327.933411 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351711 PEPMASS=971.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 792.5401 Da; putative annotation: N/A; putative formula: C46H72N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:12815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351711 SCANS=30172 59.013199 223.0 59.203201 36.0 71.013298 191.0 81.154999 40.0 83.013603 45.0 85.0289 43.0 87.0084 42.0 89.024101 244.0 91.912903 38.0 97.029404 41.0 101.024101 282.0 103.274803 35.0 113.024498 96.0 113.865601 38.0 115.926903 41.0 119.034897 64.0 125.024399 117.0 140.578796 40.0 161.045593 70.0 231.321503 41.0 235.082199 138.0 259.041412 39.0 267.620911 39.0 277.216888 594.0 277.230408 50.0 278.220612 93.0 295.2276 999.0 296.231689 145.0 303.918793 34.0 377.627991 48.0 397.135101 277.0 398.139893 69.0 415.145813 79.0 421.750488 42.0 435.167114 43.0 599.969971 46.0 780.496582 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351712 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ152_neg_1:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351712 SCANS=30173 54.804401 93.0 57.033501 264.0 59.012901 571.0 71.012802 169.0 71.0495 121.0 72.991997 268.0 73.028503 289.0 75.007698 99.0 78.9179 178.0 80.915703 135.0 80.964104 139.0 83.049202 196.0 85.028297 167.0 87.007698 301.0 87.0439 211.0 96.959 375.0 97.028801 98.0 97.064796 177.0 99.044098 92.0 111.043999 163.0 113.059402 130.0 115.039299 105.0 115.919899 93.0 116.927696 165.0 123.080101 158.0 125.059898 164.0 126.904503 97.0 135.0802 157.0 137.095901 95.0 139.075302 168.0 153.091202 103.0 163.075302 120.0 165.090805 122.0 177.091797 108.0 215.1436 100.0 223.594406 200.0 255.176697 107.0 287.165802 130.0 299.16571 108.0 299.201813 131.0 302.502808 97.0 317.213806 151.0 343.189789 164.0 343.230011 128.0 387.218597 242.0 405.23111 255.0 431.252899 107.0 449.222595 514.0 475.202515 117.0 493.203094 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351713 PEPMASS=217.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_A9:scan:107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351713 SCANS=30174 50.659901 45.0 54.573799 47.0 57.033901 61.0 57.440201 45.0 57.942501 49.0 59.013199 387.0 60.4062 49.0 60.986401 63.0 71.013397 74.0 72.9925 126.0 73.028999 134.0 75.008301 132.0 81.421402 47.0 83.049797 73.0 85.029297 135.0 87.008598 54.0 87.044899 49.0 87.4002 51.0 89.024101 432.0 96.9599 86.0 96.969597 110.0 97.029503 62.0 99.044998 92.0 101.001701 154.0 111.008598 231.0 111.045303 84.0 111.081398 163.0 116.928398 54.0 127.039703 53.0 127.076202 55.0 131.035202 56.0 137.097702 64.0 137.777206 49.0 145.0979 59.0 153.617905 53.0 155.070999 85.0 155.107895 302.0 157.087402 116.0 162.328094 52.0 171.102707 198.0 175.097397 75.0 199.098099 76.0 199.851105 64.0 216.8535 108.0 217.073196 122.0 217.1082 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351714 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 82.0783 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_D5:scan:129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351714 SCANS=30175 52.9505 99.0 56.293301 105.0 57.033901 169.0 59.013302 520.0 62.667198 105.0 67.664902 84.0 71.013298 150.0 71.0494 105.0 75.008202 97.0 77.659302 101.0 81.070702 175.0 85.029198 206.0 96.554901 109.0 96.824097 100.0 97.029099 203.0 98.787498 107.0 99.044899 124.0 109.065804 137.0 115.040398 284.0 125.060699 276.0 127.039902 141.0 142.7686 101.0 151.113007 269.0 153.091995 105.0 158.010101 121.0 177.093094 215.0 195.102997 476.0 205.004898 101.0 205.247696 102.0 211.163498 100.0 213.1129 328.0 239.092804 139.0 257.102692 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351715 PEPMASS=1015.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 508.1964 Da; putative annotation: N/A; putative formula: C29H29N6O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14025:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351715 SCANS=30176 71.012901 55.0 85.028397 13.0 89.023598 52.0 91.6577 11.0 101.023598 30.0 113.023499 21.0 117.033897 168.0 119.034302 15.0 119.049599 29.0 121.028801 168.0 123.044502 68.0 133.029007 32.0 134.036499 23.0 137.096207 13.0 145.0289 459.0 151.076096 26.0 162.031799 201.0 163.039703 19.0 283.134003 10.0 327.124298 999.0 507.188812 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351716 PEPMASS=611.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 445.2921 Da; putative annotation: N/A; putative formula: C29H39N3O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:3368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351716 SCANS=30177 156.996506 67.0 193.740204 70.0 197.970993 89.0 198.638 121.0 202.351105 89.0 224.929504 75.0 261.813385 80.0 291.975311 88.0 307.856995 77.0 309.495087 72.0 316.876404 77.0 326.125305 78.0 342.802002 78.0 358.144409 76.0 383.186005 80.0 428.180695 63.0 462.288788 76.0 482.419312 90.0 482.698914 74.0 493.355103 159.0 518.909729 92.0 525.46698 90.0 525.745605 112.0 525.851929 128.0 525.889587 93.0 525.927917 242.0 526.005188 302.0 526.040771 469.0 526.131714 423.0 526.348389 94.0 526.416016 89.0 551.358521 199.0 591.051086 123.0 593.367371 999.0 594.3703 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351717 PEPMASS=693.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 512.1753 Da; putative annotation: N/A; putative formula: C31H29O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF9_NEG:scan:4881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351717 SCANS=30178 59.178699 24.0 66.980904 25.0 68.855003 25.0 71.0131 49.0 74.850403 26.0 85.028702 49.0 88.460602 28.0 89.023804 130.0 101.023804 198.0 103.039299 41.0 113.023499 41.0 119.033997 53.0 143.0336 75.0 145.049698 31.0 157.1008 28.0 163.060196 123.0 205.070602 999.0 230.777802 27.0 247.080597 147.0 286.647186 35.0 289.632202 28.0 307.102692 42.0 309.757294 31.0 325.112213 300.0 346.951508 33.0 484.325989 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351718 PEPMASS=283.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_27a_NEG:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351718 SCANS=30179 57.033501 999.0 59.012798 153.0 72.992104 123.0 73.028397 130.0 79.956398 131.0 80.964104 126.0 83.012703 85.0 83.049301 91.0 85.028397 65.0 87.007797 975.0 93.0336 430.0 95.049103 73.0 96.959198 98.0 97.064796 82.0 101.023598 63.0 107.049599 90.0 109.065002 72.0 111.044296 84.0 121.065002 102.0 123.044502 132.0 123.080597 76.0 125.0597 84.0 131.048996 83.0 133.101303 124.0 135.080994 118.0 137.059799 81.0 139.075195 87.0 149.059906 111.0 149.095901 93.0 151.075607 131.0 151.112 339.0 163.075195 97.0 165.091507 63.0 167.1073 85.0 177.091599 276.0 177.127899 153.0 195.102203 392.0 195.1362 105.0 203.034393 459.0 221.0811 99.0 221.118698 187.0 239.036102 116.0 239.092499 321.0 239.128601 270.0 265.109406 73.0 282.98819 98.0 283.029297 164.0 283.082092 460.0 283.119293 710.0 283.154388 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351719 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351719 SCANS=30180 55.159698 72.0 55.897999 73.0 56.868099 76.0 57.033401 123.0 59.0126 658.0 69.032997 117.0 69.984802 307.0 71.012604 177.0 73.027901 130.0 74.9897 186.0 81.033501 199.0 83.049004 253.0 85.028198 157.0 87.007599 82.0 91.038399 86.0 97.028503 111.0 99.007103 106.0 99.043999 128.0 101.023399 113.0 107.048698 138.0 109.028099 82.0 109.0644 285.0 111.007301 362.0 111.043602 119.0 113.023697 103.0 114.9095 85.0 115.038696 88.0 123.043999 91.0 125.059799 106.0 127.038902 183.0 136.990005 163.0 137.059601 237.0 139.038803 125.0 145.050003 93.0 153.054596 239.0 155.070007 116.0 171.029297 113.0 181.0495 73.0 185.081207 111.0 198.522202 96.0 199.060593 293.0 203.055206 83.0 211.098801 121.0 267.363098 67.0 273.065491 77.0 273.097992 239.0 291.078888 97.0 291.110107 999.0 291.142609 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351720 PEPMASS=132.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 43.9218 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351720 SCANS=30181 50.413898 28.0 55.346199 24.0 55.614601 26.0 59.013401 27.0 71.013603 164.0 72.017097 125.0 72.992996 54.0 88.040199 330.0 89.0373 106.0 89.043503 999.0 96.969398 102.0 105.701797 29.0 115.022697 34.0 116.006897 390.0 132.867798 547.0 132.900101 111.0 133.033707 589.0 133.050201 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351721 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16b_NEG:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351721 SCANS=30182 52.7579 36.0 53.430801 31.0 57.033501 74.0 59.012699 77.0 67.018204 38.0 69.033501 86.0 69.142303 34.0 71.012703 99.0 73.028503 193.0 78.917801 115.0 80.915802 151.0 82.0019 34.0 83.012703 41.0 85.028503 367.0 87.002197 55.0 87.007797 863.0 87.150299 42.0 97.028397 118.0 101.0233 73.0 109.0905 33.0 110.895203 150.0 111.007797 311.0 113.0233 45.0 116.675301 36.0 119.0494 49.0 129.018295 166.0 133.065308 43.0 135.424698 33.0 141.018997 60.0 146.957901 155.0 147.029602 32.0 147.044296 102.0 147.080505 100.0 148.578506 33.0 154.905304 738.0 159.029007 57.0 180.457596 37.0 190.818497 164.0 190.851898 999.0 190.883804 78.0 190.965195 48.0 191.034897 111.0 191.055298 766.0 191.070908 44.0 191.107605 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351722 PEPMASS=1546.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LSTa (delta mass: 549.5453 Da; putative annotation: N/A; putative formula: C32H67N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-GM_n:scan:4079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351722 SCANS=30183 84.310204 71.0 87.007896 622.0 88.117104 74.0 89.023201 68.0 113.023499 117.0 119.034599 64.0 142.0504 94.0 154.050903 152.0 236.613205 72.0 280.448212 65.0 290.088013 999.0 298.317413 74.0 305.048096 232.0 566.548706 91.0 617.642517 74.0 743.40387 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351723 PEPMASS=737.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 574.3363 Da; putative annotation: N/A; putative formula: C30H54O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_C9_487:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351723 SCANS=30184 59.0131 999.0 61.028801 355.0 63.167702 20.0 69.033997 66.0 71.0131 76.0 73.0289 85.0 81.033997 29.0 84.704201 23.0 85.029099 37.0 91.889801 36.0 92.308701 24.0 97.029099 154.0 98.281898 26.0 105.055603 623.0 109.029503 304.0 114.032303 83.0 127.040199 123.0 145.050201 115.0 149.082108 108.0 170.294495 23.0 193.107605 116.0 237.134705 170.0 238.130905 25.0 281.1604 131.0 291.145508 29.0 321.15509 56.0 325.187286 103.0 365.182098 80.0 379.198914 43.0 409.207611 66.0 453.233398 51.0 717.390686 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351724 PEPMASS=737.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 588.1927 Da; putative annotation: N/A; putative formula: C34H29N4O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098399_n:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351724 SCANS=30185 54.841999 60.0 59.012299 137.0 67.748802 59.0 71.012398 340.0 71.1716 58.0 87.007103 72.0 89.023102 156.0 96.952904 101.0 96.958702 999.0 96.968002 82.0 113.023003 258.0 131.033203 119.0 138.243103 71.0 151.059799 119.0 164.251099 75.0 216.908798 166.0 232.874603 159.0 236.5233 66.0 245.065903 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351725 PEPMASS=305.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 80.038 Da; putative annotation: N/A; putative formula: C4H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096945_n:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351725 SCANS=30186 54.451302 51.0 65.0131 125.0 66.008202 179.0 66.782402 53.0 68.347298 54.0 87.105103 55.0 89.338097 58.0 106.039597 999.0 107.035301 102.0 120.054901 80.0 121.051102 105.0 130.040298 73.0 131.034897 89.0 144.055496 62.0 145.051193 83.0 154.991699 78.0 159.066498 124.0 161.540497 58.0 171.066406 109.0 196.062103 72.0 198.078598 119.0 209.085297 84.0 210.078705 102.0 212.093201 71.0 213.088898 163.0 216.989105 135.0 225.090302 92.0 236.094193 209.0 239.106506 104.0 244.983994 262.0 251.104797 67.0 263.105011 150.0 264.990204 202.0 265.108002 78.0 278.090302 65.0 278.116486 364.0 290.153107 65.0 304.983307 114.0 305.128693 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351726 PEPMASS=489.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.3353 Da; putative annotation: N/A; putative formula: C24H42O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D20_NEG:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351726 SCANS=30187 65.101898 25.0 71.013199 54.0 72.992401 41.0 75.008003 98.0 75.755798 23.0 78.958298 36.0 85.0289 308.0 86.031998 83.0 86.034599 24.0 87.008003 42.0 95.013199 117.0 96.016502 29.0 99.007896 28.0 101.023804 29.0 102.906898 25.0 103.002602 38.0 113.023697 688.0 114.0271 174.0 127.196999 23.0 129.018204 34.0 131.033905 33.0 133.013596 26.0 142.191895 26.0 147.976105 23.0 152.994598 60.0 175.024094 126.0 176.026901 76.0 177.039597 149.0 178.042603 47.0 193.034103 96.0 195.050003 249.0 196.053207 67.0 196.992493 23.0 266.014801 46.0 267.015991 72.0 268.009888 53.0 269.013397 78.0 292.996185 32.0 311.137695 31.0 313.002411 29.0 313.272888 41.0 319.263214 128.0 427.355286 49.0 429.299408 250.0 445.334198 31.0 445.367493 122.0 471.345215 70.0 489.055603 152.0 489.30249 184.0 489.355194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351727 PEPMASS=173.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(Methoxycarbonyl)but-3-enoic acid (delta mass: 29.9722 Da; putative annotation: N/A; putative formula: H-2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351727 SCANS=30188 72.993301 22.0 73.029701 14.0 83.014297 16.0 83.050903 18.0 85.029999 887.0 85.066498 15.0 86.033401 27.0 99.009903 30.0 99.045998 999.0 100.0494 19.0 101.025299 48.0 104.996803 17.0 111.010002 710.0 111.046402 343.0 111.082703 43.0 112.013397 17.0 125.025002 166.0 127.076897 16.0 129.019897 139.0 129.056305 385.0 129.092697 40.0 130.087402 30.0 131.090897 17.0 132.990601 13.0 152.995605 13.0 154.997894 94.0 155.034195 20.0 173.007401 61.0 173.043503 256.0 173.079605 91.0 173.116806 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351728 PEPMASS=763.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULONIC ACID (delta mass: 568.5076 Da; putative annotation: N/A; putative formula: C36H72S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351728 SCANS=30189 57.033501 159.0 59.012798 345.0 68.994499 90.0 71.012802 999.0 73.028503 454.0 74.787697 87.0 75.974503 94.0 83.012901 175.0 85.028503 544.0 87.198402 75.0 89.023201 221.0 99.007202 152.0 101.023102 238.0 111.007698 166.0 112.984497 161.0 113.023804 89.0 131.034103 156.0 177.683701 91.0 217.477905 422.0 217.503693 130.0 232.983002 86.0 247.098999 88.0 303.290314 165.0 308.152496 90.0 442.00589 88.0 585.509521 120.0 717.553589 697.0 718.554016 426.0 719.556519 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351729 PEPMASS=277.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 99.0689 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:6965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351729 SCANS=30190 77.041801 16.0 87.183098 11.0 129.037201 21.0 132.025101 14.0 133.031998 244.0 134.037796 999.0 134.061905 44.0 135.042801 505.0 136.048004 53.0 146.037399 15.0 147.0448 228.0 148.053101 423.0 149.059692 82.0 149.074097 15.0 151.080597 30.0 159.026093 23.0 159.046707 38.0 160.021805 15.0 160.0448 77.0 161.026703 112.0 161.061493 135.0 162.033493 50.0 162.056503 162.0 175.026505 196.0 175.046906 48.0 176.034897 257.0 177.041199 48.0 190.0504 296.0 200.073105 77.0 201.072098 43.0 204.065994 362.0 205.0681 57.0 244.063599 71.0 261.088287 357.0 262.094299 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351730 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 100.0427 Da; putative annotation: N/A; putative formula: C7H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351730 SCANS=30191 51.1968 61.0 51.3176 50.0 54.650902 51.0 57.033501 109.0 59.012901 439.0 71.012802 132.0 72.992104 136.0 73.028503 305.0 75.007797 111.0 79.053497 60.0 80.963997 64.0 83.012703 58.0 83.049103 90.0 85.028603 153.0 86.023903 105.0 87.007797 92.0 87.044098 192.0 89.023102 67.0 95.049301 134.0 96.044403 84.0 97.028397 126.0 99.044098 175.0 101.023499 141.0 108.743301 47.0 111.0439 74.0 113.023598 86.0 113.059502 59.0 115.038902 101.0 119.955299 63.0 122.059402 59.0 124.039001 68.0 129.019501 68.0 143.033798 69.0 145.049896 137.0 163.060898 68.0 173.026901 69.0 190.087601 70.0 204.103699 71.0 205.099106 87.0 206.082108 79.0 206.118301 79.0 221.155197 64.0 225.664795 87.0 231.114502 123.0 249.087097 107.0 249.124405 236.0 275.106506 107.0 293.078094 128.0 293.117889 999.0 293.159302 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351731 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 80.0628 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351731 SCANS=30192 59.012901 362.0 62.8354 84.0 71.012901 204.0 72.992104 313.0 73.028702 238.0 83.049301 140.0 85.028603 271.0 87.007797 221.0 87.044403 89.0 93.034401 93.0 95.049301 120.0 97.028397 126.0 97.065002 143.0 99.044197 98.0 101.023804 187.0 107.049202 102.0 107.920303 90.0 109.0653 177.0 111.0438 211.0 113.023903 135.0 115.0392 165.0 123.044502 138.0 123.080704 116.0 125.0597 183.0 137.059799 91.0 141.054306 125.0 149.096207 112.0 151.075195 109.0 167.070908 168.0 169.062393 107.0 173.045807 174.0 188.695602 94.0 193.085693 107.0 205.071198 630.0 211.060501 126.0 211.099396 126.0 220.619598 226.0 220.645401 313.0 229.1064 140.0 255.0858 180.0 273.064392 169.0 273.098389 999.0 273.133209 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351732 PEPMASS=269.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 99.2204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081892:OMICS_EHUH002_Mock_48hr_2_lipid_019__NEG_24Oct16_Lola-WCSH8005:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351732 SCANS=30193 73.136002 113.0 101.2733 74.0 113.117798 64.0 123.198303 38.0 130.167404 38.0 137.228195 56.0 141.0569 63.0 151.3246 79.0 157.033707 55.0 165.095703 104.0 167.216507 88.0 169.061996 85.0 170.026398 95.0 171.196396 106.0 181.201904 41.0 187.050903 67.0 195.146301 25.0 207.241501 154.0 209.169006 224.0 209.892899 54.0 211.149399 54.0 223.336807 58.0 224.253799 47.0 225.256607 999.0 227.200607 230.0 241.238693 161.0 251.2621 327.0 253.105698 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351733 PEPMASS=744.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 565.5068 Da; putative annotation: N/A; putative formula: C35H67NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:4654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351733 SCANS=30194 78.958199 95.0 83.012604 51.0 85.028503 60.0 87.008003 64.0 89.023697 999.0 101.023598 901.0 102.120598 34.0 113.023697 411.0 119.033997 287.0 131.034195 80.0 143.034393 132.0 161.044693 128.0 168.042007 75.0 179.056 59.0 253.217697 120.0 254.220505 86.0 255.234406 293.0 256.235596 183.0 257.23941 74.0 264.77121 39.0 279.2323 356.0 280.236115 414.0 280.26651 80.0 281.24649 484.0 282.251312 200.0 283.257111 72.0 305.022308 76.0 305.064392 74.0 375.22879 105.0 536.504028 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351734 PEPMASS=716.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 541.4714 Da; putative annotation: N/A; putative formula: C33H59N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:3460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351734 SCANS=30195 50.142399 13.0 52.745399 12.0 53.944698 12.0 54.135399 12.0 57.0336 16.0 59.012901 62.0 62.344601 13.0 71.013 203.0 72.992203 36.0 73.977501 13.0 74.643402 16.0 74.777901 14.0 75.007797 48.0 79.610001 37.0 85.028702 222.0 86.494301 15.0 86.799797 15.0 87.008003 88.0 89.023598 70.0 93.243698 14.0 95.012901 21.0 99.007896 34.0 101.265297 13.0 103.0028 15.0 108.045998 12.0 113.019302 21.0 113.023697 372.0 113.6539 13.0 115.071999 14.0 117.0186 18.0 127.891899 13.0 131.034302 25.0 137.141907 14.0 157.013306 18.0 175.024307 28.0 197.117706 18.0 250.305801 14.0 255.232605 31.0 296.259186 29.0 303.357697 113.0 303.378815 34.0 522.45282 45.0 536.907227 15.0 540.463074 62.0 716.436279 30.0 716.495728 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351735 PEPMASS=882.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 733.4423 Da; putative annotation: N/A; putative formula: C42H63N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351735 SCANS=30196 68.4123 183.0 71.012604 440.0 72.991699 145.0 85.028198 80.0 89.023201 407.0 101.023102 223.0 103.311699 57.0 113.0233 142.0 122.209602 57.0 131.034103 115.0 143.034195 63.0 145.013702 67.0 149.044098 61.0 163.058899 59.0 193.200302 65.0 198.084793 75.0 205.071396 85.0 217.072296 88.0 450.939087 54.0 572.577881 59.0 690.422119 215.0 703.159424 56.0 707.600586 60.0 735.044189 59.0 836.481995 999.0 882.485779 518.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351736 PEPMASS=501.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 308.2348 Da; putative annotation: N/A; putative formula: C19H32O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:12665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351736 SCANS=30197 54.397202 41.0 56.313702 42.0 59.013 75.0 59.476799 40.0 60.0755 41.0 62.387001 57.0 64.966698 47.0 71.013199 272.0 75.0075 45.0 77.512604 41.0 78.170403 41.0 79.875397 47.0 80.444099 43.0 85.0289 103.0 89.023804 100.0 91.914299 69.0 101.024101 148.0 113.0242 315.0 113.097099 160.0 116.136902 43.0 121.3619 50.0 125.0242 59.0 125.096901 51.0 126.258904 59.0 131.034302 59.0 135.657196 46.0 139.113403 46.0 142.046402 43.0 145.014404 53.0 169.014206 101.0 187.096603 53.0 193.919495 62.0 195.139404 50.0 198.226898 48.0 202.763107 53.0 226.620499 52.0 293.211792 999.0 294.215607 257.0 295.227692 152.0 306.148102 50.0 307.228699 96.0 335.222687 187.0 501.319702 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351737 PEPMASS=409.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 114.0865 Da; putative annotation: N/A; putative formula: C7H14O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_2:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351737 SCANS=30198 149.093399 360.0 168.064499 339.0 189.092407 999.0 190.098907 280.0 207.102707 410.0 207.1073 304.0 217.162506 365.0 277.114105 50.0 289.321014 50.0 315.200806 204.0 330.928192 150.0 333.204193 419.0 409.229889 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351738 PEPMASS=221.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 54.9794 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF29_NEG:scan:6867 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351738 SCANS=30199 50.078098 40.0 51.828999 43.0 62.6357 50.0 71.013199 84.0 73.0289 695.0 83.013 51.0 85.028702 70.0 94.068497 44.0 101.023598 115.0 120.678398 44.0 131.034103 69.0 133.049698 103.0 135.6129 43.0 148.086304 53.0 161.037292 54.0 161.044601 999.0 162.233795 47.0 173.472305 81.0 197.390503 42.0 197.692001 41.0 201.804001 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351739 PEPMASS=381.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 104.0321 Da; putative annotation: N/A; putative formula: C4H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351739 SCANS=30200 81.033096 20.0 83.048897 21.0 85.028099 70.0 93.033203 63.0 105.033203 15.0 107.048798 34.0 109.028297 13.0 111.0439 11.0 121.028198 128.0 123.043701 12.0 127.038803 44.0 133.028305 73.0 134.036194 378.0 135.044098 20.0 137.023697 23.0 149.023193 16.0 149.059799 78.0 151.038803 24.0 155.033905 37.0 160.015305 35.0 161.024002 13.0 173.044495 12.0 175.039398 68.0 177.018707 44.0 178.026306 73.0 179.034195 356.0 192.042404 25.0 193.050003 999.0 207.065903 121.0 349.092407 21.0 366.09671 12.0 381.119293 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351740 PEPMASS=154.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-L-asparagine (delta mass: 8.9981 Da; putative annotation: N/A; putative formula: C13H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_93_T10_NEG:scan:4155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351740 SCANS=30201 55.029202 50.0 72.043297 135.0 72.0439 430.0 72.044502 753.0 72.045097 999.0 72.0457 792.0 72.046204 464.0 72.046799 155.0 81.044998 52.0 81.0457 61.0 81.046402 51.0 83.0243 66.0 83.025002 74.0 83.025703 59.0 85.039001 174.0 85.039703 324.0 85.040398 452.0 85.041199 375.0 85.041901 222.0 85.042702 79.0 93.043297 67.0 93.044197 150.0 93.044998 240.0 93.045898 256.0 93.0467 170.0 93.0476 82.0 109.0382 50.0 109.039299 136.0 109.040398 214.0 109.041496 211.0 109.042503 129.0 109.043602 52.0 120.873596 53.0 120.874901 50.0 127.049301 72.0 127.050697 98.0 127.052002 93.0 127.053398 62.0 137.033905 50.0 137.0354 67.0 137.036896 61.0 154.012695 72.0 154.014496 84.0 154.016403 69.0 154.058105 85.0 154.059906 183.0 154.061707 278.0 154.063507 255.0 154.065308 154.0 154.067093 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351741 PEPMASS=693.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 530.3093 Da; putative annotation: N/A; putative formula: C32H44N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_E3_13:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351741 SCANS=30202 56.273399 19.0 58.005199 28.0 59.009899 18.0 59.012901 999.0 61.028599 450.0 62.042801 18.0 63.3018 16.0 65.038902 17.0 66.517998 20.0 69.033798 90.0 70.190102 20.0 71.013 139.0 73.028801 108.0 81.033997 57.0 85.028999 39.0 97.029099 203.0 102.3106 20.0 105.055397 635.0 105.0625 27.0 108.021202 22.0 109.029297 389.0 114.032097 118.0 115.039803 51.0 126.032097 41.0 127.039803 114.0 145.050797 104.0 149.081894 114.0 189.039398 32.0 193.108093 122.0 237.133499 167.0 247.859802 23.0 277.129791 29.0 281.160706 97.0 291.144409 50.0 321.155212 50.0 325.188385 44.0 335.170502 31.0 365.181702 116.0 409.208008 61.0 453.233612 48.0 458.991486 26.0 541.284729 38.0 673.361511 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351742 PEPMASS=409.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 52.0375 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351742 SCANS=30203 51.431801 40.0 53.498402 44.0 56.3074 35.0 57.033798 80.0 57.632 41.0 59.0131 504.0 69.034103 54.0 71.0131 76.0 73.028801 276.0 75.008499 49.0 83.049698 107.0 84.5084 47.0 85.028702 68.0 86.781898 43.0 89.024696 59.0 95.050003 71.0 101.061096 51.0 113.060799 118.0 121.807602 56.0 125.060997 56.0 131.071304 77.0 145.087204 322.0 173.081497 104.0 175.097702 110.0 191.0923 368.0 209.505402 41.0 217.096298 43.0 233.139999 86.0 349.18631 999.0 389.219299 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351743 PEPMASS=192.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 43.9468 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B1:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351743 SCANS=30204 57.034901 100.0 59.014099 801.0 59.017502 74.0 71.014099 360.0 72.993401 452.0 73.029701 301.0 75.009003 56.0 79.957603 103.0 85.029602 284.0 89.024696 319.0 91.040199 284.0 95.014503 44.0 99.009697 47.0 101.024803 300.0 102.933899 316.0 103.003998 448.0 104.910103 41.0 113.025002 407.0 113.236099 41.0 121.0662 47.0 130.940796 112.0 130.991806 96.0 131.035797 163.0 133.014801 96.0 146.923904 44.0 146.986496 999.0 148.900208 73.0 148.985504 177.0 149.002396 487.0 149.060806 75.0 150.3918 45.0 164.8965 102.0 174.981796 187.0 175.026001 78.0 192.993393 267.0 193.013107 134.0 193.035004 230.0 193.072495 886.0 193.105103 68.0 193.122406 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351744 PEPMASS=178.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 26.9545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000poole_4_01_14268:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351744 SCANS=30205 33.303398 51.0 40.0186 112.0 41.1908 30.0 41.999001 133.0 44.120201 46.0 59.014599 298.0 64.884598 32.0 64.939598 48.0 71.014603 184.0 71.039902 25.0 72.993301 122.0 74.0 85.0 79.9571 207.0 83.015099 87.0 85.029198 151.0 87.009003 129.0 88.5177 32.0 89.0252 66.0 99.924599 64.0 100.189201 44.0 100.944901 27.0 101.023903 352.0 101.441299 34.0 102.007698 30.0 102.6222 32.0 102.6931 37.0 105.034897 90.0 113.168602 35.0 123.046402 64.0 126.009499 999.0 126.032097 64.0 126.2808 39.0 126.364403 41.0 126.579903 39.0 127.013702 161.0 134.866806 112.0 134.977005 74.0 136.008804 81.0 136.625595 46.0 137.002197 64.0 141.894394 48.0 143.868805 80.0 151.0513 81.0 152.022507 67.0 153.019394 133.0 177.018295 60.0 177.043396 80.0 177.345795 46.0 177.931503 25.0 178.017502 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351745 PEPMASS=289.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 140.0845 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_QC-NIST_L_093_NEG_10Oct16_Lola-WCSH8005:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351745 SCANS=30206 73.203796 31.0 87.147797 57.0 97.108803 101.0 99.068703 36.0 101.120102 17.0 111.183998 37.0 113.1446 54.0 115.1558 37.0 116.072601 23.0 117.1287 23.0 119.082603 16.0 127.154297 30.0 129.121307 67.0 131.039703 22.0 137.149597 30.0 139.052994 45.0 143.203705 21.0 145.048203 49.0 153.164398 21.0 155.114899 47.0 157.079803 155.0 159.140793 49.0 161.0737 29.0 169.186707 49.0 171.231598 26.0 173.164398 27.0 175.094193 40.0 183.190201 30.0 185.180298 90.0 187.199097 51.0 199.105896 105.0 201.113297 135.0 209.134995 22.0 213.031006 39.0 215.117599 111.0 217.202805 51.0 227.219101 134.0 229.121994 439.0 231.015396 70.0 241.249695 17.0 243.282501 21.0 245.136093 284.0 247.123001 47.0 251.253296 15.0 253.115097 58.0 255.231995 57.0 257.168488 49.0 259.126801 73.0 261.197388 16.0 271.121185 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351746 PEPMASS=741.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 400.3121 Da; putative annotation: N/A; putative formula: C24H41N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351746 SCANS=30207 57.0336 63.0 59.012798 505.0 68.994698 494.0 70.020203 50.0 71.012703 345.0 72.992104 120.0 75.007698 75.0 80.789101 50.0 83.049004 69.0 85.028198 102.0 87.007698 173.0 89.023201 212.0 89.940002 61.0 97.064201 56.0 98.023697 76.0 99.007599 113.0 101.0233 218.0 104.752602 61.0 109.028297 62.0 112.984703 999.0 112.993202 103.0 113.023399 110.0 119.0336 107.0 133.373398 63.0 141.448105 59.0 144.508698 66.0 193.923401 66.0 218.574493 255.0 253.253601 80.0 283.228607 63.0 298.825592 74.0 303.290588 77.0 316.525391 60.0 323.097504 120.0 339.201111 366.0 340.202698 152.0 351.221008 59.0 381.338196 486.0 382.338715 141.0 698.447571 244.0 741.427795 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351747 PEPMASS=350.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351747 SCANS=30208 58.028702 238.0 59.012901 183.0 67.929604 84.0 69.033699 117.0 71.012703 139.0 72.992104 207.0 73.028297 121.0 75.007797 422.0 78.950699 91.0 83.012703 137.0 85.028198 130.0 87.007698 999.0 96.958801 157.0 97.028297 284.0 98.059898 91.0 99.007797 100.0 100.039299 91.0 101.0233 154.0 108.0448 129.0 113.023399 140.0 115.002403 199.0 121.028603 147.0 125.023399 153.0 126.054703 100.0 129.018295 155.0 145.013901 86.0 150.054993 102.0 152.070099 92.0 154.050293 107.0 219.703094 350.0 219.729904 175.0 260.077698 187.0 276.110809 128.0 303.146393 90.0 306.1073 80.0 350.103912 191.0 350.151611 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351748 PEPMASS=245.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 54.0465 Da; putative annotation: N/A; putative formula: C4H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E36_NEG:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351748 SCANS=30209 57.033298 75.0 59.012501 353.0 69.033203 124.0 69.515099 285.0 71.012398 87.0 71.048798 129.0 72.9916 83.0 73.028198 159.0 79.956001 75.0 81.033203 77.0 83.012604 50.0 83.048798 91.0 85.064598 164.0 87.007301 52.0 87.0439 110.0 89.023102 135.0 95.048798 85.0 96.780998 71.0 97.028099 102.0 97.064697 129.0 99.043999 52.0 101.060402 51.0 107.048798 93.0 109.064102 67.0 111.043503 78.0 111.080002 211.0 113.022903 88.0 113.059601 116.0 115.0383 107.0 123.080299 54.0 125.0233 62.0 125.059303 104.0 129.054092 107.0 139.074997 999.0 153.090698 52.0 157.085403 160.0 165.053894 58.0 183.064606 145.0 183.101196 95.0 185.080597 48.0 201.075699 196.0 201.112 106.0 208.838593 49.0 227.055206 198.0 227.091705 100.0 244.976395 49.0 245.040802 103.0 245.065994 990.0 245.1026 979.0 245.139404 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351749 PEPMASS=340.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 115.1145 Da; putative annotation: N/A; putative formula: C5H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351749 SCANS=30210 59.018398 586.0 71.016502 406.0 71.021797 84.0 74.026199 999.0 85.065598 31.0 87.046898 294.0 89.027 47.0 89.035301 31.0 105.073799 68.0 113.023697 70.0 131.083496 380.0 133.1017 306.0 160.094193 42.0 173.1035 87.0 178.122299 133.0 188.110703 91.0 190.1129 229.0 190.132401 343.0 191.114105 183.0 206.112701 190.0 215.106506 243.0 225.055801 99.0 239.066193 154.0 266.071014 162.0 267.063812 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351750 PEPMASS=418.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ac-Asp-Glu (delta mass: 115.0273 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351750 SCANS=30211 60.408798 16.0 60.709999 18.0 62.505699 17.0 64.579597 18.0 71.013901 19.0 75.572304 15.0 80.145401 19.0 86.296799 19.0 87.309303 18.0 96.008797 171.0 113.0242 26.0 114.019501 43.0 115.0037 82.0 124.040497 46.0 127.051201 98.0 128.035294 999.0 129.375793 18.0 132.030197 84.0 138.056 45.0 144.066193 53.0 146.045593 134.0 155.046295 377.0 156.030502 85.0 156.066101 21.0 173.056396 224.0 182.045303 143.0 199.072601 85.0 200.056198 26.0 204.052597 26.0 207.041794 34.0 225.052399 62.0 226.035706 990.0 226.058304 39.0 243.061798 129.0 244.046295 49.0 248.339706 22.0 253.044907 27.0 257.216187 20.0 271.058289 53.0 284.089691 44.0 285.0448 22.0 285.073792 85.0 305.0448 30.0 341.060913 45.0 371.664795 27.0 382.089691 62.0 400.007904 20.0 400.100311 329.0 418.110413 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351751 PEPMASS=971.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 792.3006 Da; putative annotation: N/A; putative formula: C43H44N4O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_11RF4575_NEG:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351751 SCANS=30212 67.590202 26.0 67.594101 83.0 71.012497 343.0 72.991699 41.0 85.028 44.0 87.007301 56.0 89.023003 475.0 96.998802 20.0 101.023102 309.0 113.023102 203.0 119.033798 218.0 136.014999 61.0 143.033401 56.0 145.028397 107.0 150.031006 68.0 151.039001 412.0 161.023499 45.0 161.046005 33.0 161.059692 82.0 162.031296 152.0 164.046906 20.0 165.054794 475.0 177.040298 33.0 177.054703 411.0 179.055298 172.0 179.069702 31.0 180.041794 24.0 181.049896 104.0 195.065399 410.0 219.065308 20.0 329.101898 22.0 357.119598 34.0 387.143585 35.0 416.14859 32.0 417.156311 128.0 535.19342 34.0 564.199524 48.0 565.208313 222.0 577.206726 79.0 595.221375 24.0 612.223328 31.0 613.23053 54.0 619.910889 22.0 725.258911 68.0 773.277588 125.0 791.290588 42.0 809.300476 32.0 923.335876 191.0 953.347107 52.0 971.355896 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351752 PEPMASS=812.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 633.3881 Da; putative annotation: N/A; putative formula: C35H55NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351752 SCANS=30213 56.427601 28.0 58.722401 26.0 59.012501 254.0 64.872398 23.0 68.156898 53.0 68.160797 74.0 71.012497 122.0 73.028 45.0 80.754601 21.0 85.028 65.0 89.023003 74.0 101.023201 169.0 102.8797 22.0 103.038696 58.0 113.022903 49.0 161.044403 64.0 171.810501 23.0 211.592194 25.0 213.705597 24.0 444.312103 339.0 566.931519 25.0 588.353394 74.0 606.364685 416.0 752.425476 79.0 770.906494 24.0 812.444885 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351753 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2,4,6-Trihydroxyacetophenone"" (delta mass: 116.2292 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_OHSU080_L_125_NEG_19Mar17_Lola-WCSH7906:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351753 SCANS=30214 70.936897 56.0 81.008797 63.0 83.201302 19.0 87.1026 34.0 96.207603 71.0 97.104301 15.0 99.039299 24.0 101.168404 23.0 113.143898 96.0 121.258698 16.0 123.164299 70.0 126.1726 15.0 127.139999 266.0 137.312698 36.0 141.392197 39.0 145.039795 30.0 153.076797 102.0 155.145905 43.0 159.218307 19.0 162.852295 41.0 167.044098 109.0 177.239304 34.0 179.224106 152.0 181.071899 27.0 185.285004 22.0 195.272095 35.0 197.174805 64.0 198.351105 42.0 201.168594 999.0 207.136307 73.0 209.129196 97.0 211.255997 24.0 221.184601 85.0 223.2556 71.0 225.163605 151.0 225.867294 14.0 239.274399 853.0 241.2565 111.0 245.2108 18.0 247.156403 40.0 251.291397 61.0 255.253601 62.0 265.194214 397.0 267.072388 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351754 PEPMASS=493.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Grevillic acid (delta mass: 314.0784 Da; putative annotation: N/A; putative formula: C9H18N2O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351754 SCANS=30215 107.048897 12.0 109.028198 11.0 133.028198 13.0 134.036896 18.0 135.0439 999.0 136.047195 464.0 137.049194 127.0 161.022903 14.0 179.033905 70.0 180.037506 37.0 181.039093 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351755 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 262.0848 Da; putative annotation: N/A; putative formula: C7H14N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351755 SCANS=30216 55.017899 130.0 57.033699 151.0 59.012901 379.0 60.6749 113.0 67.059097 113.0 71.012703 215.0 72.992104 500.0 73.028603 356.0 75.007896 135.0 81.033401 168.0 83.012901 542.0 83.049301 99.0 85.028702 278.0 87.007698 377.0 95.049698 128.0 97.028603 258.0 98.0242 99.0 99.007896 301.0 99.044601 171.0 101.023499 233.0 110.023903 106.0 111.043999 135.0 113.023499 259.0 115.0392 226.0 121.065498 95.0 123.044701 171.0 124.0392 156.0 125.023697 151.0 127.039398 163.0 135.080795 135.0 137.060196 144.0 139.039703 116.0 149.059402 136.0 153.055603 136.0 163.075806 130.0 165.165604 113.0 175.076599 130.0 179.070694 115.0 187.0746 128.0 189.091599 197.0 203.1073 99.0 215.106201 101.0 217.087708 135.0 222.078903 121.0 225.723602 144.0 261.079407 132.0 381.156708 227.0 393.121094 122.0 415.678986 117.0 425.149689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351756 PEPMASS=563.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 384.2521 Da; putative annotation: N/A; putative formula: C22H40OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N2_neg_2:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351756 SCANS=30217 57.033699 31.0 59.012901 222.0 62.5896 44.0 71.013 139.0 72.992203 52.0 73.028603 72.0 83.049202 47.0 85.028603 81.0 87.007896 81.0 87.044403 25.0 89.023201 120.0 95.049202 34.0 97.028603 43.0 97.064796 25.0 99.008003 25.0 99.044296 42.0 101.023499 194.0 107.049599 30.0 113.023201 91.0 113.060303 35.0 115.039597 28.0 116.928001 48.0 119.034599 37.0 121.064796 30.0 123.080803 33.0 125.023499 32.0 125.060303 40.0 137.059906 35.0 161.045395 51.0 165.055801 29.0 165.092499 25.0 177.093002 28.0 183.139099 38.0 185.117996 33.0 191.106903 26.0 211.133896 471.0 218.567596 120.0 221.117706 39.0 229.144897 43.0 239.130203 64.0 241.143295 91.0 253.093399 46.0 265.146393 33.0 291.197113 114.0 309.207306 98.0 327.219208 145.0 369.230988 42.0 545.294373 25.0 563.310181 999.0 563.411987 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351757 PEPMASS=328.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 179.062 Da; putative annotation: N/A; putative formula: C6H13NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m17:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351757 SCANS=30218 59.008701 336.0 69.982697 42.0 71.0084 264.0 72.0037 71.0 72.988297 46.0 74.0196 66.0 75.004303 40.0 78.954803 765.0 79.953003 148.0 80.961502 137.0 85.026299 40.0 88.037697 72.0 89.021599 474.0 92.926399 69.0 94.923599 40.0 96.959 43.0 96.968697 486.0 101.023499 153.0 104.034401 45.0 105.018303 61.0 108.011597 40.0 110.9841 63.0 113.023697 49.0 113.034897 62.0 118.050201 119.0 119.034103 110.0 122.023903 105.0 124.0065 999.0 128.034607 56.0 130.061295 57.0 130.086594 112.0 131.034103 38.0 133.013504 50.0 135.030304 234.0 145.097595 84.0 146.045303 71.0 148.042999 399.0 149.045395 121.0 151.025406 131.0 160.961304 86.0 166.017105 44.0 167.020493 138.0 173.008499 41.0 181.964996 61.0 184.108398 69.0 192.989807 44.0 207.043793 168.0 216.134796 71.0 259.021912 81.0 327.090088 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351758 PEPMASS=548.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 328.1117 Da; putative annotation: N/A; putative formula: C10H20N2O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351758 SCANS=30219 59.012798 329.0 61.023201 83.0 66.388901 84.0 75.884598 92.0 89.023102 212.0 96.959198 129.0 100.039101 214.0 101.023102 241.0 108.842201 95.0 119.033997 999.0 128.0345 113.0 142.050095 97.0 182.452499 91.0 195.938904 91.0 220.082901 176.0 224.5336 181.0 250.677994 101.0 530.303894 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351759 PEPMASS=733.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 554.2733 Da; putative annotation: N/A; putative formula: C29H46O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200509_neg_1:scan:2237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351759 SCANS=30220 78.205002 31.0 85.028198 42.0 87.007301 54.0 89.022797 438.0 95.3311 28.0 96.958801 38.0 97.028198 45.0 99.007401 38.0 101.023003 407.0 111.0439 80.0 113.023102 157.0 119.033699 174.0 119.085197 50.0 121.100899 43.0 125.023003 118.0 131.033997 31.0 135.116592 58.0 143.033798 87.0 161.044205 121.0 161.132095 90.0 179.055206 159.0 181.586807 26.0 185.044098 31.0 188.3293 29.0 189.128204 38.0 192.962402 26.0 227.179001 152.0 235.082397 187.0 253.090805 37.0 263.077911 29.0 271.169891 72.0 277.092987 26.0 289.179993 186.0 305.088287 38.0 306.979492 35.0 312.77771 27.0 312.821899 55.0 312.855713 33.0 335.096191 28.0 368.67511 28.0 385.857788 28.0 397.087494 45.0 397.134888 476.0 415.145691 999.0 420.486908 25.0 573.347229 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351760 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 144.1744 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN12a:scan:7643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351760 SCANS=30221 50.067001 80.0 51.299198 112.0 54.851898 104.0 55.690399 86.0 59.012199 515.0 62.648499 102.0 63.285198 115.0 71.012299 239.0 78.957298 218.0 85.027901 245.0 86.062599 105.0 89.022797 227.0 92.191704 261.0 96.958504 899.0 101.023003 241.0 111.007301 156.0 113.022499 175.0 117.373398 115.0 127.954498 115.0 129.230698 110.0 142.201904 114.0 151.566299 108.0 213.565796 129.0 225.428497 142.0 241.001694 445.0 259.012787 146.0 282.871307 118.0 323.134796 999.0 341.091187 204.0 385.084503 152.0 403.0896 807.0 403.180603 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351761 PEPMASS=445.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0551 Da; putative annotation: N/A; putative formula: C6H4N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351761 SCANS=30222 54.697601 53.0 57.033901 246.0 57.5392 43.0 59.0131 119.0 71.013199 64.0 76.9823 54.0 77.240601 46.0 77.818497 59.0 99.045097 161.0 101.024399 127.0 123.008499 121.0 124.016403 517.0 125.024399 108.0 127.832397 52.0 139.039993 257.0 161.044693 54.0 194.022293 130.0 209.045197 174.0 283.082703 112.0 284.220612 54.0 409.173798 84.0 445.145813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351762 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 94.0786 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A9:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351762 SCANS=30223 52.462502 83.0 57.033699 133.0 59.013199 620.0 66.781403 84.0 71.013397 170.0 72.992599 131.0 73.029198 119.0 83.050102 163.0 85.029297 243.0 87.044998 114.0 88.013702 100.0 91.917198 94.0 97.841103 105.0 99.045303 138.0 99.2407 96.0 104.937698 98.0 111.081802 126.0 113.061501 111.0 115.040497 152.0 129.056503 239.0 151.076904 114.0 164.384796 111.0 169.088394 311.0 181.124405 161.0 202.083298 95.0 225.114899 279.0 280.018311 116.0 287.117004 253.0 287.152008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351763 PEPMASS=326.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 70.1126 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_19:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351763 SCANS=30224 175.015701 30.0 196.979004 29.0 199.948807 17.0 203.058502 30.0 206.003998 38.0 210.076202 45.0 214.030106 20.0 219.914001 100.0 227.965897 14.0 235.757507 32.0 237.953201 72.0 244.091904 44.0 246.087494 999.0 249.869507 34.0 254.114502 51.0 261.948792 25.0 263.191406 15.0 264.200989 68.0 265.923401 61.0 268.057587 31.0 268.95401 23.0 278.158386 31.0 280.157898 50.0 282.059113 762.0 283.098694 46.0 283.991913 55.0 289.877594 17.0 292.030487 37.0 293.964691 17.0 296.366791 24.0 297.125885 17.0 298.19339 12.0 303.955902 30.0 307.956909 399.0 309.037415 19.0 311.142212 32.0 326.10321 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351764 PEPMASS=339.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 154.9696 Da; putative annotation: N/A; putative formula: C5H3NOP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083605:DWDA_n_7_4_1:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351764 SCANS=30225 50.893398 113.0 51.724998 102.0 57.8508 107.0 61.8167 103.0 63.604198 103.0 64.696503 104.0 64.890297 103.0 69.460701 113.0 111.572998 121.0 127.000198 267.0 153.953293 109.0 235.0 137.0 250.994598 225.0 278.985291 999.0 298.993408 816.0 319.000488 403.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351765 PEPMASS=421.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 228.1157 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351765 SCANS=30226 57.0336 124.0 59.012901 463.0 69.0336 122.0 71.012802 163.0 72.992104 389.0 73.028603 320.0 75.008003 225.0 83.012703 130.0 83.049599 178.0 85.028397 209.0 87.007698 263.0 95.049004 187.0 97.028603 219.0 99.007599 152.0 99.044403 139.0 101.023697 218.0 107.048897 130.0 109.028801 163.0 109.065102 127.0 110.023903 132.0 111.044403 178.0 112.039597 161.0 113.023697 210.0 123.044197 165.0 124.039803 130.0 127.870102 118.0 135.080307 116.0 149.060196 162.0 162.838501 668.0 163.075699 109.0 176.071503 122.0 189.0914 123.0 213.093002 167.0 220.685303 307.0 227.107697 163.0 245.119995 134.0 257.119904 181.0 271.134003 114.0 297.152405 117.0 301.1138 230.0 303.162201 173.0 333.134888 139.0 345.1026 121.0 359.113708 114.0 377.122986 148.0 377.166595 157.0 385.150513 164.0 403.144012 122.0 421.113708 445.0 421.163086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351766 PEPMASS=309.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C6H12O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301340_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_2_Neg:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351766 SCANS=30227 57.033699 89.0 59.013 113.0 71.013 75.0 72.992203 174.0 73.028801 81.0 75.007797 263.0 78.918198 62.0 80.916 118.0 80.964302 358.0 81.033699 49.0 83.012901 98.0 85.028603 136.0 86.024101 55.0 87.007896 999.0 89.023903 53.0 97.0289 48.0 98.024101 61.0 99.044296 77.0 101.023201 89.0 107.049202 47.0 108.044701 63.0 111.008102 60.0 111.044502 136.0 112.039703 76.0 113.023499 103.0 121.028702 66.0 121.065498 47.0 124.039497 77.0 126.904099 147.0 129.018295 232.0 131.034302 54.0 138.054794 54.0 139.039505 51.0 140.071503 48.0 143.0345 68.0 147.029099 53.0 149.060501 66.0 159.080795 48.0 165.067505 59.0 178.087708 49.0 183.077499 70.0 221.092499 71.0 225.0289 74.0 227.067001 73.0 247.108093 107.0 265.081207 46.0 265.11911 139.0 309.038788 139.0 309.074493 64.0 309.107086 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351767 PEPMASS=173.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 42.015 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351767 SCANS=30228 59.0121 12.0 59.012501 29.0 59.013 49.0 59.013401 56.0 59.013802 38.0 59.014301 20.0 83.011299 22.0 83.012001 80.0 83.012703 157.0 83.013496 233.0 83.014198 216.0 83.0149 135.0 83.015602 60.0 83.016296 17.0 87.039101 11.0 87.039902 12.0 87.040703 20.0 87.041397 20.0 87.042198 61.0 87.042999 233.0 87.043701 550.0 87.044502 894.0 87.045303 999.0 87.046097 690.0 87.046799 367.0 87.0476 112.0 87.048401 35.0 87.049103 20.0 87.049896 11.0 93.033897 21.0 93.034798 23.0 93.035599 15.0 129.052597 29.0 129.054001 51.0 129.055405 68.0 129.056793 55.0 129.058197 33.0 129.059601 12.0 173.081696 10.0 173.083801 11.0 173.116196 12.0 173.118393 12.0 173.129196 12.0 173.131393 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351768 PEPMASS=753.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 592.398 Da; putative annotation: N/A; putative formula: C34H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351768 SCANS=30229 71.014 935.0 72.993401 177.0 73.029602 61.0 83.014397 50.0 85.030098 260.0 87.009399 173.0 89.025101 849.0 92.356697 35.0 95.014702 64.0 101.025398 915.0 103.041298 50.0 113.025497 498.0 119.035599 402.0 126.518501 41.0 131.035797 78.0 143.034607 187.0 147.350998 43.0 161.045502 41.0 163.059998 94.0 173.584595 43.0 184.025696 41.0 205.071701 71.0 242.945908 36.0 243.197205 51.0 265.908386 53.0 510.266998 49.0 602.019775 44.0 707.325928 44.0 707.438171 999.0 724.997009 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351769 PEPMASS=286.895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 123.8341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:2704 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351769 SCANS=30230 54.534801 23.0 58.9897 26.0 59.013802 466.0 59.0369 29.0 59.038399 24.0 61.601601 22.0 68.703201 21.0 71.013901 95.0 72.286003 27.0 73.029297 31.0 73.447601 28.0 81.034599 45.0 83.889297 24.0 85.029503 72.0 87.008904 31.0 89.024597 86.0 97.015297 65.0 97.066002 999.0 97.115097 57.0 97.118103 28.0 99.045403 48.0 101.024399 57.0 112.221298 38.0 121.065804 27.0 121.442101 30.0 121.538399 24.0 123.045303 37.0 128.0354 27.0 128.399902 27.0 145.050797 125.0 148.618805 24.0 165.0923 290.0 177.100403 29.0 181.087296 63.0 213.613495 24.0 216.889206 122.0 227.038605 27.0 253.5569 29.0 287.060089 101.0 287.114288 142.0 287.149689 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351770 PEPMASS=367.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 188.0081 Da; putative annotation: N/A; putative formula: C6N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351770 SCANS=30231 59.013199 73.0 71.013397 75.0 75.0084 52.0 78.958702 222.0 85.010002 14.0 85.029198 61.0 87.008499 67.0 89.0242 217.0 89.026703 13.0 92.050301 23.0 96.959999 320.0 96.969498 999.0 97.029404 24.0 99.008698 115.0 100.040398 16.0 101.0243 95.0 105.019302 17.0 110.985298 188.0 111.009003 32.0 113.024498 95.0 115.021004 21.0 117.019402 57.0 119.035004 83.0 129.019394 59.0 131.016006 14.0 131.035004 45.0 136.040207 17.0 143.016098 39.0 143.035202 22.0 145.031693 15.0 147.030106 20.0 149.045502 84.0 159.030197 25.0 161.0457 17.0 165.040405 130.0 171.0065 29.0 173.026505 27.0 179.056107 97.0 187.042404 19.0 190.0401 18.0 191.037003 61.0 195.050705 52.0 202.040802 16.0 203.037003 50.0 221.047302 50.0 252.143295 13.0 305.068787 19.0 323.079498 22.0 367.069611 21.0 367.106812 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351771 PEPMASS=259.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 64.0316 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351771 SCANS=30232 55.704899 36.0 57.033199 75.0 58.004501 90.0 59.012402 152.0 62.439098 30.0 67.017502 38.0 69.033203 85.0 71.012497 258.0 71.465698 36.0 72.991699 176.0 73.028198 58.0 81.033096 145.0 83.012299 336.0 83.048798 52.0 83.6119 40.0 84.020203 162.0 85.027702 63.0 85.999298 133.0 87.007401 215.0 88.015198 516.0 93.033096 74.0 96.007401 38.0 97.028 348.0 109.028198 90.0 111.0439 214.0 112.015198 54.0 113.023102 121.0 121.028 129.0 125.023399 51.0 135.043701 78.0 137.022598 51.0 139.038895 660.0 151.038696 59.0 161.023407 148.0 166.655807 40.0 179.034302 254.0 179.069702 58.0 241.071793 149.0 258.991791 78.0 259.082611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351772 PEPMASS=477.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 268.1459 Da; putative annotation: N/A; putative formula: C18H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351772 SCANS=30233 59.012402 999.0 71.008698 17.0 71.012398 155.0 87.0438 17.0 101.023399 34.0 109.028198 18.0 113.059601 34.0 141.054596 115.0 187.112305 33.0 201.0914 17.0 215.107498 134.0 219.102295 17.0 227.107697 26.0 227.143204 29.0 237.128906 20.0 241.123596 73.0 245.118301 53.0 251.108307 22.0 253.123398 92.0 263.107788 158.0 263.138306 17.0 264.116089 49.0 269.118408 55.0 271.134308 81.0 279.139008 99.0 281.121094 20.0 281.154785 102.0 282.126312 27.0 285.149597 124.0 287.129486 18.0 292.110504 17.0 295.133087 21.0 297.149689 102.0 299.129211 32.0 299.163391 26.0 303.160492 80.0 307.134094 211.0 313.144714 38.0 325.144714 217.0 331.156403 73.0 339.159698 92.0 343.1539 85.0 357.17099 477.0 361.165894 86.0 363.180786 49.0 375.182587 133.0 391.176514 54.0 417.192413 254.0 435.202301 478.0 477.213806 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351773 PEPMASS=552.855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.8303 Da; putative annotation: N/A; putative formula: C11H6O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:9080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351773 SCANS=30234 57.033001 18.0 59.012299 363.0 60.015701 24.0 61.016602 22.0 61.986599 17.0 71.012299 55.0 72.991699 17.0 75.007103 33.0 78.957497 182.0 85.027802 178.0 87.007103 28.0 95.0121 64.0 99.007004 47.0 103.001801 29.0 110.9394 157.0 112.936302 88.0 113.022697 510.0 116.905098 20.0 117.016998 20.0 125.095596 16.0 126.933701 26.0 141.015106 999.0 142.018494 272.0 142.901794 32.0 143.019394 171.0 143.989197 22.0 152.993805 182.0 155.813507 20.0 157.085495 44.0 159.101807 20.0 171.100693 121.0 172.1035 16.0 173.0793 22.0 175.022598 160.0 183.100906 15.0 185.116196 23.0 187.095596 44.0 220.872498 50.0 222.868805 107.0 223.0186 99.0 224.021301 54.0 225.022202 32.0 225.110001 24.0 258.846191 31.0 281.418091 15.0 305.021606 60.0 306.023407 39.0 307.026611 47.0 434.874207 91.0 470.852814 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351774 PEPMASS=259.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 100.9347 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_2243_10_TP3_1_R1:scan:4804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351774 SCANS=30235 72.008102 114.0 74.023697 62.0 99.924797 173.0 100.924797 42.0 115.919701 111.0 116.919601 18.0 116.927597 71.0 117.927696 12.0 118.025398 13.0 118.050003 999.0 118.069603 12.0 119.053497 63.0 125.927803 36.0 154.930695 20.0 212.972794 47.0 213.974106 17.0 214.988998 49.0 215.064606 23.0 215.989395 18.0 230.983597 585.0 231.984802 210.0 232.985199 24.0 258.978607 65.0 259.091003 122.0 259.979706 27.0 260.093811 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351775 PEPMASS=646.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 483.2419 Da; putative annotation: N/A; putative formula: C32H37NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:3901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351775 SCANS=30236 99.044098 101.0 101.024101 999.0 103.037598 61.0 113.023399 676.0 115.028603 116.0 119.034698 139.0 120.033096 77.0 125.016998 93.0 131.034302 219.0 143.035004 190.0 145.051407 106.0 149.046906 80.0 161.045593 265.0 162.049301 120.0 175.0401 71.0 203.054794 64.0 205.070908 127.0 221.068604 84.0 288.837311 58.0 289.110596 81.0 305.125092 90.0 309.072815 83.0 323.120209 84.0 337.111511 68.0 349.116699 64.0 382.132507 109.0 391.298798 85.0 393.131897 85.0 420.705688 97.0 437.301086 61.0 451.145599 80.0 455.316101 248.0 456.314209 59.0 497.327393 71.0 499.307587 56.0 502.178894 93.0 524.198914 74.0 535.246216 61.0 543.182678 136.0 544.192688 107.0 544.337402 64.0 574.764221 65.0 575.259888 81.0 595.273804 77.0 615.782593 94.0 617.246704 93.0 624.769897 96.0 646.288391 175.0 646.584106 67.0 646.78363 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351776 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 42.1664 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_VU-035347566_L_009_NEG_07Oct16_Lola-WCSH8005:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351776 SCANS=30237 110.061699 38.0 113.283302 10.0 121.193497 13.0 125.232002 34.0 135.177704 10.0 149.441605 30.0 151.141296 45.0 153.1586 87.0 155.104706 17.0 165.341202 20.0 169.108597 37.0 178.258698 28.0 179.236404 174.0 181.318405 23.0 183.102402 31.0 185.137802 12.0 193.202805 78.0 194.249207 24.0 195.371506 14.0 199.269608 36.0 200.190094 21.0 207.196106 35.0 209.225204 100.0 213.295898 83.0 217.065399 42.0 219.214401 172.0 221.008301 36.0 223.200195 65.0 225.210495 13.0 236.212204 18.0 237.259003 999.0 238.189407 37.0 239.080902 69.0 245.357101 37.0 249.174103 16.0 251.274307 66.0 253.2258 37.0 263.262512 253.0 280.498199 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351777 PEPMASS=457.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 88.0317 Da; putative annotation: N/A; putative formula: C7H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301300_JF_TARA_TREC_SPE_DOM_001_Z00_PPL3_Neg:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351777 SCANS=30238 57.033501 241.0 59.012798 733.0 69.033699 221.0 71.012703 463.0 72.992104 698.0 73.028397 385.0 75.007896 198.0 80.9645 215.0 85.028603 408.0 87.007797 626.0 87.043999 215.0 96.959099 999.0 97.028603 312.0 99.007797 294.0 99.044296 255.0 107.049301 397.0 109.028503 318.0 109.065201 319.0 111.0439 272.0 113.023804 328.0 115.002701 263.0 121.064796 400.0 123.044197 296.0 125.023499 379.0 126.903999 465.0 133.065506 254.0 135.044907 239.0 137.059998 271.0 147.081207 253.0 149.060394 265.0 151.038605 225.0 151.0755 324.0 153.054901 277.0 159.080795 202.0 161.097397 221.0 162.838898 207.0 163.075897 233.0 165.055496 244.0 175.076202 319.0 175.111206 300.0 177.055695 234.0 187.076294 305.0 201.091995 236.0 219.1017 228.0 220.394104 687.0 227.106506 212.0 351.110504 277.0 369.076202 199.0 439.0867 260.0 457.093597 882.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351778 PEPMASS=638.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 418.273 Da; putative annotation: N/A; putative formula: C26H34N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351778 SCANS=30239 55.017899 30.0 58.0289 43.0 59.013 134.0 71.013 37.0 82.029198 31.0 83.013298 79.0 84.044899 27.0 85.028999 40.0 89.023903 44.0 92.0811 36.0 96.959801 119.0 99.0084 35.0 99.031998 13.0 100.040199 839.0 101.0242 106.0 101.043602 36.0 111.008598 13.0 112.040199 98.0 113.024696 27.0 119.035004 36.0 128.035095 27.0 140.035294 30.0 142.050598 58.0 145.061996 11.0 154.049896 14.0 162.056 36.0 170.046402 11.0 194.045197 28.0 202.072006 104.0 224.0569 15.0 369.173492 115.0 371.258789 31.0 389.269989 532.0 390.273499 160.0 391.285309 42.0 592.349426 999.0 593.352783 370.0 594.366089 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351779 PEPMASS=342.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304975 Harmane (delta mass: 161.0421 Da; putative annotation: N/A; putative formula: C6H12NPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351779 SCANS=30240 51.900501 28.0 61.506001 35.0 63.166698 32.0 66.739502 38.0 70.038399 41.0 73.028801 38.0 79.831398 30.0 100.68 34.0 101.024101 106.0 105.186096 39.0 112.062798 31.0 116.411598 34.0 119.050301 35.0 123.974602 33.0 130.6465 40.0 133.6586 37.0 163.039795 77.0 165.055298 49.0 173.574203 37.0 176.734894 39.0 180.066406 999.0 181.069901 143.0 191.5103 36.0 250.405701 36.0 278.541901 40.0 304.563812 44.0 308.225708 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351780 PEPMASS=265.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097010_n:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351780 SCANS=30241 51.937 14.0 61.2159 14.0 62.898899 13.0 74.070099 16.0 75.007103 17.0 77.980598 15.0 86.004501 15.0 93.613297 16.0 94.234001 16.0 99.007202 52.0 108.020103 30.0 121.028 43.0 123.008003 22.0 123.043297 46.0 124.014603 20.0 146.572098 16.0 151.0383 24.0 153.054504 101.0 153.091202 24.0 161.059494 28.0 163.038895 22.0 165.019501 20.0 176.046295 25.0 188.047302 26.0 190.026794 20.0 191.070999 34.0 197.044907 227.0 205.049896 141.0 206.057495 20.0 220.037796 196.0 221.044907 32.0 235.061401 124.0 247.060699 35.0 250.048294 631.0 265.041504 35.0 265.072113 999.0 265.152893 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351781 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351781 SCANS=30242 55.9618 71.0 57.033699 99.0 59.012901 367.0 68.649002 62.0 69.0336 86.0 71.012802 314.0 72.991997 143.0 73.028297 217.0 74.946602 82.0 75.007698 351.0 83.012901 103.0 83.049004 78.0 85.028603 584.0 87.007797 277.0 87.044098 111.0 89.023499 165.0 95.012901 150.0 97.028397 174.0 99.0075 95.0 99.0439 145.0 101.023399 276.0 109.028503 156.0 111.0439 197.0 111.361 66.0 113.023399 367.0 113.059196 76.0 115.039101 94.0 123.044098 75.0 125.060501 74.0 127.038696 113.0 129.019104 120.0 131.033798 109.0 139.039597 79.0 158.447693 69.0 215.102493 132.0 219.721893 522.0 291.099792 111.0 291.132812 74.0 301.822296 77.0 303.14621 86.0 335.093597 218.0 335.135986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351782 PEPMASS=319.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 152.0473 Da; putative annotation: Penicillic acid; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:4636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351782 SCANS=30243 125.025398 270.0 135.045807 53.0 137.014297 48.0 137.025497 154.0 139.040207 57.0 148.745697 61.0 165.020905 144.0 167.035507 68.0 173.533005 206.0 173.550995 235.0 173.563904 53.0 179.036804 302.0 197.025497 71.0 197.047104 139.0 203.037094 52.0 233.084198 131.0 235.063705 528.0 243.069199 146.0 260.071991 658.0 275.095795 999.0 276.098206 57.0 277.073792 79.0 287.059204 192.0 295.527313 43.0 301.074493 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351783 PEPMASS=493.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 344.1474 Da; putative annotation: 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid; putative formula: C16H24O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351783 SCANS=30244 71.013298 219.0 89.023598 261.0 99.008102 212.0 101.023598 279.0 112.9841 157.0 113.022797 157.0 117.815399 115.0 131.033707 128.0 149.044495 158.0 173.537796 999.0 223.193802 108.0 248.261093 103.0 384.111511 112.0 493.193207 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351784 PEPMASS=466.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phlorin (delta mass: 179.0217 Da; putative annotation: N/A; putative formula: C8H5NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097182_n:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351784 SCANS=30245 56.356499 16.0 59.012299 28.0 65.997002 28.0 66.033302 90.0 84.138 16.0 85.600601 15.0 94.028297 179.0 94.489998 17.0 95.012299 48.0 121.015503 21.0 121.028 36.0 122.023399 461.0 122.035896 61.0 125.023102 999.0 125.167099 17.0 137.023102 164.0 138.031204 43.0 149.022995 110.0 150.018097 25.0 161.0233 955.0 162.981598 20.0 163.003006 33.0 164.010406 44.0 165.018204 353.0 165.030899 30.0 165.054306 21.0 166.013702 233.0 166.026794 28.0 167.033798 34.0 168.029099 19.0 175.039307 26.0 178.015305 25.0 196.0242 180.0 196.052307 18.0 243.066895 23.0 259.059387 28.0 269.046112 206.0 287.056488 465.0 288.064514 28.0 297.061707 46.0 303.087006 70.0 304.090393 92.0 334.058197 69.0 376.629395 21.0 401.087708 45.0 419.098602 166.0 424.484192 22.0 466.099396 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351785 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 204.1009 Da; putative annotation: N/A; putative formula: C10H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351785 SCANS=30246 52.835602 145.0 59.012798 355.0 61.987301 966.0 68.511597 136.0 71.012604 422.0 73.028503 161.0 83.124901 119.0 85.259804 134.0 87.0075 399.0 89.023399 779.0 89.717697 154.0 93.660896 153.0 101.023003 439.0 113.022797 281.0 114.054802 366.0 126.0187 189.0 127.050102 328.0 128.033997 312.0 131.0345 131.0 145.061295 195.0 162.893295 165.0 218.636902 131.0 221.481705 158.0 237.574799 128.0 238.082504 999.0 253.089493 187.0 257.643402 154.0 352.976807 284.0 353.104706 666.0 353.148804 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351786 PEPMASS=1624.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 1283.6687 Da; putative annotation: N/A; putative formula: C74H97N3O14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_GC4_01_8317:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351786 SCANS=30247 71.015198 25.0 83.013 13.0 89.023499 44.0 95.012001 17.0 101.023804 213.0 111.0457 30.0 113.023697 202.0 119.034897 66.0 125.020798 24.0 143.032898 66.0 144.038605 11.0 159.0271 44.0 161.044495 273.0 179.057098 65.0 221.065903 98.0 222.065796 12.0 245.060394 10.0 263.074493 49.0 323.096802 94.0 325.116302 11.0 371.221191 13.0 397.911804 11.0 430.378601 12.0 515.301575 89.0 516.302673 32.0 575.345276 13.0 659.334778 31.0 677.352478 226.0 678.363892 35.0 733.534119 11.0 737.356201 12.0 738.380615 17.0 783.399414 47.0 784.37793 29.0 837.407471 13.0 839.405579 999.0 840.41217 406.0 841.420593 95.0 885.413513 230.0 886.411926 101.0 887.422729 39.0 893.335876 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351787 PEPMASS=244.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLASPARAGINE (delta mass: 71.0372 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351787 SCANS=30248 50.732899 11.0 52.228699 13.0 53.507999 10.0 58.029301 14.0 58.556999 12.0 68.264801 11.0 70.0298 85.0 73.682899 13.0 74.024803 145.0 76.834503 14.0 87.056198 142.0 96.009102 521.0 99.925598 44.0 111.056503 26.0 113.036003 17.0 114.0196 590.0 114.027603 31.0 129.057098 25.0 129.067001 999.0 129.076797 32.0 131.046295 138.0 140.062698 15.0 158.094406 22.0 169.097794 22.0 200.140305 83.0 226.083496 207.0 244.051498 55.0 244.093796 380.0 244.131104 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351788 PEPMASS=529.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 188.048 Da; putative annotation: N/A; putative formula: C4H8N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_9:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351788 SCANS=30249 59.012798 315.0 71.012901 192.0 72.992302 225.0 73.028603 380.0 78.958298 130.0 79.956497 406.0 80.964104 999.0 83.012703 138.0 85.028801 171.0 87.007896 276.0 94.979698 185.0 97.028702 229.0 99.007797 244.0 99.044296 111.0 101.0233 222.0 109.028999 200.0 110.023598 127.0 111.007896 152.0 111.044502 160.0 113.023697 214.0 116.9272 125.0 121.064499 135.0 123.044403 243.0 125.023903 167.0 125.060799 133.0 127.0392 202.0 135.044403 196.0 137.060394 166.0 139.039597 171.0 149.023499 110.0 149.060303 176.0 151.039902 163.0 151.076004 142.0 153.055099 215.0 161.059494 135.0 165.054398 152.0 175.076096 116.0 179.070908 170.0 187.077103 142.0 191.071106 113.0 203.070908 118.0 205.050598 118.0 221.228699 195.0 221.253601 212.0 233.082306 168.0 245.083206 121.0 259.098785 146.0 313.1091 107.0 315.0896 129.0 529.139221 742.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351789 PEPMASS=1125.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 946.6764 Da; putative annotation: N/A; putative formula: C56H90N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:13174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351789 SCANS=30250 50.333698 54.0 50.584702 59.0 53.926102 50.0 59.0131 189.0 67.714897 63.0 68.819504 63.0 71.0131 153.0 87.008499 71.0 89.023903 228.0 91.9132 119.0 101.0242 218.0 107.701897 60.0 113.0242 107.0 113.159103 77.0 119.034401 84.0 123.559502 78.0 125.024399 128.0 161.045898 83.0 189.004196 71.0 215.865494 74.0 222.147202 81.0 237.832993 69.0 239.735001 69.0 255.232697 509.0 256.237 78.0 311.377411 74.0 370.516602 72.0 397.135803 385.0 418.554413 83.0 471.347595 999.0 472.352386 226.0 584.812378 91.0 652.973389 77.0 703.233826 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351790 PEPMASS=357.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 144.0573 Da; putative annotation: N/A; putative formula: C10H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:10528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351790 SCANS=30251 50.000801 74.0 51.3713 79.0 51.654701 77.0 52.7962 73.0 53.965302 76.0 59.270699 74.0 60.215698 89.0 64.005898 88.0 64.414703 80.0 65.160301 76.0 67.544296 98.0 69.507797 84.0 72.008904 103.0 74.426804 81.0 83.049896 133.0 86.186798 103.0 90.112 84.0 91.9142 262.0 92.0504 125.0 101.911797 103.0 113.961601 92.0 118.9673 109.0 121.0298 195.0 131.837799 92.0 149.098206 95.0 161.061096 93.0 169.602707 106.0 174.956406 176.0 184.134506 515.0 185.671295 110.0 196.585205 89.0 203.279602 90.0 204.447296 95.0 205.087204 213.0 211.289001 103.0 231.773697 107.0 249.212296 96.0 262.265198 125.0 270.150208 198.0 295.1828 432.0 296.185608 107.0 299.991089 336.0 300.99881 203.0 313.191895 999.0 314.196198 259.0 323.093201 218.0 332.618011 105.0 357.025513 174.0 357.181793 815.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351791 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 302.1159 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351791 SCANS=30252 57.033501 189.0 59.013 265.0 64.103996 158.0 71.012802 261.0 72.992203 505.0 73.028603 408.0 75.0075 233.0 83.012901 151.0 85.028702 360.0 86.295898 130.0 87.007896 361.0 97.029297 169.0 99.007599 157.0 101.023697 195.0 104.890297 144.0 104.898598 136.0 109.064903 158.0 110.0243 198.0 111.044502 193.0 112.774101 134.0 116.927498 253.0 119.050003 137.0 125.872101 145.0 127.039703 144.0 136.077499 143.0 157.050705 151.0 157.701401 122.0 225.927704 204.0 301.108307 135.0 370.307587 137.0 371.122498 198.0 479.16391 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351792 PEPMASS=605.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 264.0856 Da; putative annotation: N/A; putative formula: C11H20O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351792 SCANS=30253 71.014999 46.0 73.028999 69.0 97.029503 107.0 101.024597 150.0 113.030296 259.0 114.055099 29.0 115.041702 29.0 125.027298 61.0 143.033798 97.0 161.047302 378.0 179.053696 398.0 221.066406 40.0 281.088287 136.0 383.118286 159.0 434.140594 113.0 485.1492 119.0 494.1604 181.0 545.174805 790.0 545.211121 95.0 605.189026 266.0 605.198425 133.0 605.238525 999.0 605.307678 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351793 PEPMASS=513.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 131.0364 Da; putative annotation: N/A; putative formula: C2H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351793 SCANS=30254 59.013901 999.0 68.995796 44.0 71.013901 444.0 73.029404 43.0 78.959198 88.0 80.050697 89.0 83.013901 45.0 85.029602 138.0 87.008904 99.0 89.024498 278.0 94.066299 59.0 96.969803 58.0 101.024399 276.0 108.0457 69.0 113.024399 134.0 119.034897 153.0 120.045601 36.0 121.053596 197.0 122.061203 176.0 123.032799 49.0 136.077103 42.0 138.056396 113.0 148.040802 61.0 149.047806 49.0 150.056107 74.0 165.043106 57.0 166.050797 105.0 172.076706 44.0 184.113693 51.0 188.072205 96.0 189.079697 42.0 202.088593 41.0 202.124298 144.0 204.067001 97.0 213.066498 83.0 216.066895 79.0 216.090393 58.0 217.074493 78.0 227.083206 53.0 228.103897 55.0 229.098602 143.0 231.114105 412.0 246.1138 195.0 253.098801 70.0 270.101196 56.0 271.109314 602.0 328.105194 43.0 397.137207 173.0 451.171997 278.0 513.173218 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351794 PEPMASS=485.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 324.2295 Da; putative annotation: N/A; putative formula: C19H32O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:12405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351794 SCANS=30255 51.183701 40.0 56.014198 38.0 58.149399 43.0 58.946301 44.0 59.0131 126.0 70.392403 48.0 71.013298 117.0 73.0289 98.0 74.6922 47.0 74.998199 43.0 75.008301 52.0 82.957703 42.0 85.029099 96.0 89.024002 157.0 91.241501 43.0 91.913696 138.0 97.156197 48.0 101.0242 424.0 108.352303 45.0 109.170998 46.0 111.008797 88.0 111.081398 110.0 113.024498 169.0 113.368202 49.0 121.101898 56.0 124.560097 49.0 125.024399 135.0 127.1548 52.0 143.035294 72.0 151.210403 44.0 154.335602 55.0 167.792694 47.0 169.014297 190.0 170.017899 52.0 186.949997 64.0 213.151398 50.0 223.134201 74.0 247.134094 72.0 259.170105 80.0 273.221893 62.0 275.201813 178.0 288.405914 53.0 293.212097 999.0 294.216187 197.0 300.999512 119.0 317.212006 308.0 318.215607 72.0 335.222412 93.0 393.03299 58.0 445.2034 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351795 PEPMASS=655.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 486.2365 Da; putative annotation: N/A; putative formula: C26H34N2O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T6-35_NEG:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351795 SCANS=30256 261.13681 17.0 312.172913 12.0 313.238586 54.0 412.1633 10.0 431.226013 70.0 469.247406 21.0 485.236603 80.0 607.274475 28.0 608.272888 302.0 609.288208 999.0 611.335815 91.0 622.2854 20.0 626.289429 10.0 634.291077 13.0 636.298828 86.0 637.317871 188.0 654.316772 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351796 PEPMASS=555.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 52.1199 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ69_neg_1:scan:4499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351796 SCANS=30257 51.1133 80.0 57.0336 99.0 59.012901 224.0 60.3381 80.0 68.2789 82.0 71.012802 137.0 72.794197 77.0 80.915901 145.0 85.028603 147.0 86.359001 79.0 89.023399 256.0 96.958801 171.0 101.023598 326.0 113.023598 160.0 122.405502 93.0 126.904404 182.0 139.187698 103.0 160.841705 76.0 173.188904 83.0 218.193405 923.0 229.195999 250.0 253.093506 999.0 273.187286 432.0 303.166412 149.0 555.291687 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351797 PEPMASS=400.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 206.9646 Da; putative annotation: N/A; putative formula: C4HNO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6400 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351797 SCANS=30258 59.012402 353.0 71.012299 219.0 72.9916 185.0 73.028099 69.0 75.007202 284.0 78.957703 63.0 85.027901 999.0 87.007202 190.0 88.038803 70.0 89.022797 151.0 95.012497 53.0 96.958603 110.0 99.0075 147.0 99.924103 104.0 101.022797 127.0 111.007202 476.0 111.018303 87.0 113.022903 382.0 114.018402 55.0 125.0345 72.0 126.018501 57.0 128.034195 69.0 129.017899 353.0 130.049606 57.0 135.028793 165.0 139.038803 67.0 150.999893 430.0 165.039597 55.0 173.009094 93.0 173.092697 52.0 174.039795 99.0 175.022995 56.0 176.983704 72.0 179.055206 74.0 181.035904 124.0 194.990295 198.0 195.050507 100.0 196.021606 75.0 232.924301 50.0 240.988907 59.0 266.986786 67.0 274.881714 115.0 290.985413 84.0 299.014587 107.0 314.874115 81.0 314.984406 83.0 340.9841 52.0 370.868195 263.0 371.868103 73.0 372.866486 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351798 PEPMASS=497.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 364.3697 Da; putative annotation: N/A; putative formula: C25H48O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:3471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351798 SCANS=30259 56.730301 33.0 57.032902 45.0 59.012199 116.0 61.986599 136.0 68.993896 30.0 72.020103 31.0 73.027802 98.0 87.007401 35.0 87.043404 33.0 97.064003 32.0 100.972397 30.0 115.918503 43.0 116.926399 29.0 216.989304 31.0 242.985306 29.0 253.2164 50.0 270.7276 35.0 302.984406 45.0 311.1651 49.0 312.989685 65.0 328.973206 34.0 330.977997 40.0 332.997986 34.0 340.982513 97.0 352.983185 65.0 363.365387 53.0 370.991699 35.0 372.984985 48.0 376.980286 69.0 388.980988 39.0 390.975708 162.0 396.980988 59.0 407.388306 99.0 416.977112 81.0 419.387207 109.0 423.383087 114.0 436.985992 69.0 437.400604 183.0 438.405396 49.0 451.4151 59.0 456.977997 126.0 461.400604 46.0 463.414215 999.0 464.41571 231.0 476.982086 122.0 479.408905 926.0 480.410889 160.0 496.445496 46.0 496.982788 163.0 497.421509 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351799 PEPMASS=787.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE (delta mass: 608.5581 Da; putative annotation: N/A; putative formula: C39H76O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:QC_mix_NEG_1:scan:6987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351799 SCANS=30260 54.874001 39.0 59.013901 339.0 60.016899 37.0 71.014099 168.0 72.768799 44.0 78.959198 297.0 89.0243 271.0 99.926003 60.0 100.933899 64.0 101.0243 210.0 102.744598 47.0 113.024597 84.0 114.9496 60.0 119.0354 158.0 141.960098 176.0 142.960205 40.0 149.0457 41.0 152.996506 198.0 164.905304 86.0 178.883499 49.0 179.892105 69.0 196.894501 194.0 253.217102 999.0 254.220398 485.0 281.283905 100.0 282.287903 60.0 382.332306 187.0 383.335907 213.0 401.117889 89.0 402.121704 109.0 440.101593 43.0 472.127808 50.0 473.134613 62.0 536.213623 44.0 581.24353 49.0 625.561401 50.0 644.432129 59.0 685.463379 52.0 727.35907 601.0 787.405273 545.0 787.595703 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351800 PEPMASS=894.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 744.9939 Da; putative annotation: N/A; putative formula: C61H-1N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:4402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351800 SCANS=30261 54.3396 88.0 59.013199 999.0 61.987499 182.0 65.997704 104.0 70.993202 176.0 71.013 243.0 75.103401 83.0 77.830101 92.0 80.480904 81.0 88.288597 94.0 89.0242 857.0 90.505203 94.0 90.999702 228.0 100.9608 388.0 101.024399 603.0 101.388496 90.0 106.180702 106.0 107.3769 88.0 112.985901 137.0 113.024597 132.0 119.034897 218.0 131.035202 98.0 185.919098 105.0 207.595596 113.0 213.450394 123.0 281.939209 771.0 308.62149 107.0 315.943787 213.0 438.390411 227.0 523.954895 159.0 543.963623 206.0 805.987976 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351801 PEPMASS=306.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Gly-Thr (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351801 SCANS=30262 71.572197 11.0 74.024597 113.0 85.040398 12.0 87.056099 37.0 106.912003 10.0 113.0354 24.0 114.055702 18.0 117.058998 11.0 117.067001 50.0 118.050903 97.0 131.046005 28.0 143.045197 14.0 144.078003 144.0 157.061707 119.0 161.056503 25.0 170.093796 27.0 175.072998 27.0 187.072693 35.0 188.067703 429.0 205.082794 144.0 218.076996 59.0 232.074295 16.0 232.093796 999.0 244.092804 20.0 262.104401 328.0 276.1203 104.0 306.131012 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351802 PEPMASS=919.701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 711.6839 Da; putative annotation: N/A; putative formula: C43H89N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_58:scan:26942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351802 SCANS=30263 121.686798 125.0 370.851593 125.0 705.72113 125.0 710.677124 125.0 731.190186 125.0 742.543091 462.0 767.763916 125.0 873.695007 350.0 874.7005 612.0 875.711182 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351803 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 366.1321 Da; putative annotation: N/A; putative formula: C21H23N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351803 SCANS=30264 53.6507 101.0 57.0336 93.0 59.012901 121.0 65.882698 97.0 69.033699 117.0 71.013 177.0 72.992203 383.0 73.028603 438.0 75.007896 198.0 79.956497 197.0 80.964203 290.0 81.033699 216.0 83.012604 129.0 85.028603 228.0 85.064697 112.0 85.486801 116.0 87.007896 349.0 95.049301 133.0 97.028397 176.0 99.007698 194.0 99.044098 98.0 101.023598 184.0 109.0289 137.0 111.008003 157.0 111.044197 175.0 113.023598 215.0 113.059196 105.0 115.039597 130.0 121.065498 122.0 123.044701 187.0 125.024002 170.0 127.039803 152.0 141.055496 99.0 143.035294 127.0 151.076202 110.0 153.055298 248.0 160.841904 131.0 163.076004 117.0 177.054199 115.0 207.064499 115.0 218.520599 999.0 303.132904 123.0 303.166687 176.0 363.152893 113.0 381.025085 113.0 440.070496 104.0 440.644989 114.0 459.283112 108.0 496.962799 121.0 527.159912 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351804 PEPMASS=541.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 350.2095 Da; putative annotation: N/A; putative formula: C20H30O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351804 SCANS=30265 83.012703 31.0 84.0205 18.0 85.028297 999.0 86.031601 102.0 87.0075 17.0 89.023201 20.0 99.007401 15.0 99.924698 17.0 101.023201 48.0 103.919098 25.0 104.926804 19.0 111.007599 171.0 112.011101 20.0 113.0233 17.0 121.028397 18.0 123.0439 51.0 125.023499 19.0 128.034103 17.0 129.018204 473.0 130.021301 55.0 136.990295 40.0 147.029007 182.0 148.032104 29.0 153.054596 58.0 161.045303 19.0 167.034195 298.0 168.037598 64.0 173.008606 38.0 191.018906 90.0 197.044998 236.0 198.048401 53.0 207.065598 17.0 209.029495 68.0 235.060196 39.0 237.076706 15.0 265.073792 32.0 265.130005 15.0 271.838287 15.0 287.833801 20.0 315.096893 16.0 347.033997 80.0 348.036591 55.0 349.036804 27.0 393.886902 26.0 397.172302 18.0 432.929199 19.0 478.931396 107.0 495.936401 16.0 513.236023 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351805 PEPMASS=716.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 523.474 Da; putative annotation: N/A; putative formula: C36H61NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351805 SCANS=30266 50.0984 48.0 53.225201 46.0 53.659401 44.0 54.687698 45.0 57.0336 108.0 59.012798 328.0 60.174702 50.0 61.545399 52.0 61.987301 50.0 62.597599 45.0 63.952202 56.0 65.196297 54.0 70.7948 52.0 71.012802 722.0 72.992104 102.0 73.850098 47.0 73.874298 50.0 73.8983 56.0 75.007698 216.0 77.257896 58.0 78.9179 70.0 85.028503 459.0 87.007797 152.0 89.023399 161.0 93.113899 50.0 99.007797 110.0 113.023399 999.0 117.018204 77.0 128.949493 52.0 131.033997 69.0 153.382004 54.0 172.493103 57.0 175.024002 70.0 176.260895 58.0 201.803497 54.0 208.985001 46.0 210.468201 91.0 210.479996 96.0 218.291397 45.0 220.998596 57.0 255.232697 160.0 265.810089 48.0 303.500214 65.0 343.250214 53.0 351.386292 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351806 PEPMASS=553.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 333.0591 Da; putative annotation: N/A; putative formula: C16H16NO3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample6_1295_SN_500MLNEG:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351806 SCANS=30267 54.972599 93.0 59.012798 288.0 66.883797 96.0 89.0233 708.0 96.959198 436.0 97.878502 100.0 100.039398 338.0 101.0233 463.0 119.033897 890.0 139.292801 107.0 146.982193 999.0 179.603302 97.0 212.052704 126.0 218.845093 461.0 220.082397 179.0 229.263199 113.0 259.654602 97.0 303.149506 107.0 433.808502 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351807 PEPMASS=855.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.0749 Da; putative annotation: N/A; putative formula: C22H26N6O13P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:6360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351807 SCANS=30268 83.0131 47.0 85.028702 92.0 87.008003 55.0 89.018997 16.0 89.023697 999.0 90.027 18.0 95.0131 59.0 97.028702 13.0 101.023598 856.0 102.027199 16.0 113.023697 442.0 114.0271 11.0 119.034203 245.0 125.023804 16.0 131.034393 54.0 143.034302 98.0 149.044601 31.0 161.045105 98.0 179.055405 44.0 237.222198 15.0 263.237701 24.0 305.048492 11.0 347.331696 11.0 364.359009 24.0 365.341614 59.0 390.374298 68.0 406.368805 15.0 598.59021 12.0 616.600891 13.0 628.598694 13.0 646.615417 119.0 647.619324 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351808 PEPMASS=295.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-Ritodrine (delta mass: 8.9977 Da; putative annotation: N/A; putative formula: C13H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:3142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351808 SCANS=30269 63.0103 84.0 64.517799 97.0 65.012901 256.0 66.008202 252.0 78.511703 104.0 82.039497 345.0 83.023598 205.0 91.309097 100.0 92.978401 110.0 98.716103 97.0 99.256203 107.0 106.039703 999.0 106.758301 112.0 107.035301 256.0 107.042999 126.0 108.055099 117.0 111.616203 108.0 121.050697 345.0 126.291496 103.0 131.035202 153.0 132.055206 153.0 133.050995 181.0 134.035599 110.0 140.836807 106.0 147.066101 162.0 153.081696 103.0 157.050995 166.0 159.066895 141.0 160.062195 118.0 171.066605 161.0 203.320007 120.0 212.094803 237.0 217.774902 109.0 240.088303 148.0 254.985901 264.0 268.039307 155.0 268.132294 192.0 274.993896 321.0 295.143188 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351809 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_1:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351809 SCANS=30270 57.0336 115.0 59.012901 999.0 63.961498 49.0 71.013 68.0 71.0495 58.0 72.992302 70.0 73.028603 68.0 79.956497 119.0 80.964401 66.0 83.0494 115.0 85.028702 63.0 85.065002 49.0 87.007896 97.0 87.044296 68.0 96.959099 247.0 97.065102 51.0 101.059898 282.0 109.0653 100.0 111.044403 44.0 113.023804 49.0 123.080498 103.0 125.096703 49.0 137.096298 84.0 139.076004 49.0 139.112 45.0 141.055405 46.0 151.076096 44.0 153.055099 152.0 165.091797 50.0 179.107697 43.0 191.107605 44.0 191.143799 139.0 193.122894 48.0 195.066193 76.0 207.139206 59.0 209.062302 72.0 209.098007 61.0 209.155502 99.0 217.050705 63.0 217.087494 78.0 219.623306 57.0 235.134293 124.0 237.113602 277.0 253.090607 75.0 253.146896 212.0 253.1819 46.0 297.0448 90.0 297.080688 557.0 297.136108 882.0 297.170593 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351810 PEPMASS=292.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 102.0687 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:9659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351810 SCANS=30271 119.049599 122.0 127.870796 401.0 128.070007 274.0 160.845596 142.0 174.057999 49.0 190.055405 103.0 191.023407 180.0 248.126404 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351811 PEPMASS=625.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 284.2728 Da; putative annotation: N/A; putative formula: C18H36O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:4920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351811 SCANS=30272 71.009804 105.0 73.013298 105.0 74.031601 90.0 87.0103 90.0 88.038399 105.0 89.0196 105.0 97.0327 105.0 98.029198 90.0 101.019699 524.0 113.021004 105.0 115.043999 105.0 119.034897 90.0 125.022301 105.0 132.0289 210.0 143.032898 420.0 155.033295 90.0 161.039902 999.0 162.042007 210.0 163.050705 90.0 163.5896 90.0 164.664398 90.0 177.030594 90.0 179.057693 420.0 180.050095 105.0 180.165207 90.0 181.056595 210.0 182.246201 90.0 221.069702 105.0 263.078003 105.0 283.264313 90.0 341.116394 105.0 625.170898 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351812 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 24.0002 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:4824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351812 SCANS=30273 41.000702 116.0 59.010201 53.0 67.015198 32.0 68.8209 11.0 69.033203 999.0 71.011299 136.0 71.1511 11.0 85.0271 42.0 87.039703 21.0 95.013298 21.0 97.995399 32.0 99.045799 11.0 113.023804 280.0 115.001602 11.0 157.014206 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351813 PEPMASS=655.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 476.3873 Da; putative annotation: N/A; putative formula: C31H48N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096965_n:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351813 SCANS=30274 50.466499 98.0 55.0187 97.0 56.483002 104.0 56.787498 85.0 59.012299 468.0 59.101299 110.0 68.893097 109.0 71.012299 502.0 72.346497 126.0 73.079597 103.0 75.454597 115.0 79.9561 100.0 89.022797 502.0 94.065201 108.0 94.074097 113.0 95.852402 108.0 98.415604 136.0 100.313599 140.0 101.022903 588.0 111.079903 226.0 113.023201 313.0 119.034203 250.0 121.028099 193.0 125.095703 999.0 143.271393 118.0 153.996506 121.0 161.044098 140.0 163.732605 130.0 171.102005 159.0 187.096497 603.0 209.118607 213.0 236.249405 153.0 249.522903 131.0 277.218109 503.0 313.063904 132.0 321.652191 163.0 355.289215 184.0 358.588287 146.0 621.500122 170.0 655.440918 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351814 PEPMASS=611.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 124.0805 Da; putative annotation: N/A; putative formula: C8H13O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351814 SCANS=30275 58.204899 77.0 59.012299 139.0 69.884903 99.0 71.012199 999.0 73.027901 414.0 83.012199 144.0 85.027901 611.0 95.012398 122.0 98.067703 96.0 99.007401 147.0 101.022797 927.0 113.023003 414.0 141.073898 92.0 141.379501 97.0 168.249603 104.0 335.959412 107.0 413.2211 129.0 610.513916 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351815 PEPMASS=159.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ARABINOSE (delta mass: 9.9948 Da; putative annotation: N/A; putative formula: H-2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351815 SCANS=30276 51.8717 67.0 52.363701 76.0 53.7813 70.0 57.0336 139.0 59.012901 662.0 63.668999 82.0 66.913696 73.0 71.012901 999.0 72.912804 74.0 72.992104 118.0 73.028503 854.0 75.5186 62.0 81.033501 145.0 85.028503 780.0 87.008003 77.0 87.924202 112.0 88.987198 107.0 89.023598 171.0 92.926903 85.0 95.012901 341.0 97.028503 136.0 99.007698 102.0 101.023499 399.0 103.919296 248.0 104.927101 192.0 106.942703 89.0 113.023499 964.0 115.014 73.0 115.0756 154.0 131.034302 190.0 132.980392 217.0 134.035095 223.0 155.798294 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351816 PEPMASS=512.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 169.1114 Da; putative annotation: N/A; putative formula: C9H15NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N5_neg_1:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351816 SCANS=30277 50.263302 112.0 59.012901 535.0 70.556999 118.0 71.013199 146.0 79.551201 134.0 89.023598 244.0 100.039597 999.0 101.023399 297.0 112.9851 167.0 119.034103 630.0 181.714996 158.0 186.117493 133.0 191.055801 119.0 200.129395 287.0 212.729202 123.0 222.135605 376.0 262.698914 145.0 409.598511 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351817 PEPMASS=204.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 11.0151 Da; putative annotation: N/A; putative formula: CHNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0292_3:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351817 SCANS=30278 55.017399 17.0 57.033199 61.0 59.012501 341.0 60.991901 32.0 67.017502 25.0 68.996803 39.0 71.012497 519.0 71.014801 20.0 72.991798 332.0 73.028198 93.0 75.005096 23.0 75.007401 404.0 83.012497 140.0 84.007698 297.0 84.415199 13.0 85.028099 97.0 87.007401 212.0 88.986504 20.0 89.023102 117.0 90.966797 180.0 96.991699 31.0 99.007401 417.0 99.924202 21.0 100.021301 119.0 100.986603 53.0 101.023003 123.0 103.002098 63.0 111.007401 259.0 112.986504 21.0 115.002296 999.0 116.048897 15.0 117.017998 117.0 122.367302 13.0 124.986801 75.0 127.002296 109.0 129.018005 295.0 133.012802 65.0 142.991501 19.0 142.997299 274.0 144.0289 193.0 145.012894 207.0 154.997299 155.0 156.092102 14.0 157.013 36.0 159.027802 16.0 160.024597 27.0 169.013107 28.0 173.008301 64.0 175.023697 127.0 204.014694 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351818 PEPMASS=333.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 140.0841 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351818 SCANS=30279 57.0336 82.0 59.012901 205.0 69.033401 63.0 71.012802 137.0 71.049301 47.0 72.991997 210.0 73.028503 168.0 75.007698 147.0 81.033798 66.0 83.049797 54.0 85.028297 156.0 87.0075 85.0 87.043999 108.0 89.023399 84.0 97.028297 96.0 97.064796 54.0 99.007797 70.0 99.043999 193.0 101.023201 93.0 109.028 55.0 109.065002 102.0 111.044403 88.0 113.023399 85.0 113.059601 51.0 115.038803 113.0 123.044601 65.0 125.0597 83.0 127.038498 78.0 127.075302 67.0 129.054504 45.0 139.075394 102.0 149.059402 48.0 151.075302 78.0 155.070297 59.0 160.841507 100.0 169.048401 47.0 171.067505 52.0 202.123093 65.0 220.044998 132.0 220.070694 115.0 233.969894 45.0 245.128601 69.0 271.111786 80.0 289.121094 169.0 297.097107 93.0 303.145203 53.0 315.106903 123.0 315.145813 50.0 333.116486 999.0 333.155701 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351819 PEPMASS=595.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2'-monophosphate (delta mass: 249.0873 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_start5:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351819 SCANS=30280 70.697403 10.0 78.954803 246.0 79.953201 18.0 92.023201 12.0 96.959396 30.0 96.968697 95.0 107.035599 56.0 110.984299 20.0 124.006401 67.0 125.034698 22.0 128.0345 23.0 134.046494 999.0 135.050903 39.0 192.990204 23.0 211.001007 30.0 259.021912 22.0 328.04541 57.0 335.064697 28.0 346.056396 17.0 460.088806 32.0 595.142517 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351820 PEPMASS=747.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 568.2327 Da; putative annotation: N/A; putative formula: C24H38N6O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351820 SCANS=30281 59.012501 287.0 61.439499 49.0 69.338898 75.0 71.012398 239.0 83.237801 52.0 89.023102 471.0 101.023102 361.0 113.0233 85.0 119.033401 202.0 138.524994 67.0 150.030899 133.0 165.054901 999.0 179.055496 66.0 193.331802 62.0 195.065506 613.0 195.699905 67.0 213.674805 65.0 323.666412 58.0 359.149109 104.0 371.149994 165.0 507.202698 79.0 537.209229 349.0 585.232178 115.0 699.265076 218.0 747.286072 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351821 PEPMASS=458.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 279.9246 Da; putative annotation: N/A; putative formula: C6HO11P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351821 SCANS=30282 59.013 77.0 71.012802 64.0 75.007698 112.0 78.958099 63.0 87.007896 37.0 89.017097 32.0 89.023399 999.0 92.926903 24.0 94.9244 24.0 101.023499 70.0 105.018204 50.0 113.023201 70.0 117.018402 45.0 119.033897 53.0 135.029007 32.0 146.981796 52.0 148.979004 32.0 156.998505 218.0 157.010803 39.0 162.956207 55.0 179.054993 59.0 195.050598 304.0 201.023697 600.0 203.003799 63.0 203.022797 53.0 217.014893 32.0 219.049805 35.0 221.066299 35.0 223.007599 49.0 246.926697 60.0 247.030807 299.0 263.005096 170.0 271.344604 24.0 285.008514 35.0 291.058014 123.0 292.832886 29.0 302.990601 25.0 307.035614 72.0 323.027191 26.0 329.032013 53.0 330.801788 28.0 344.928589 28.0 347.013306 27.0 350.868713 57.0 364.849701 27.0 366.847595 25.0 381.103699 28.0 399.113708 245.0 412.784302 35.0 459.136505 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351822 PEPMASS=338.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 143.938 Da; putative annotation: N/A; putative formula: H2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351822 SCANS=30283 59.012798 97.0 71.012901 134.0 72.991997 55.0 75.007698 267.0 78.958 215.0 85.028397 89.0 87.007896 115.0 89.023399 167.0 96.968399 24.0 97.028503 47.0 99.007301 36.0 101.023102 41.0 111.0075 22.0 113.023399 186.0 115.038597 21.0 117.018204 21.0 127.038902 45.0 128.0345 107.0 129.018494 213.0 129.036896 29.0 131.0336 38.0 141.018005 45.0 143.033905 32.0 145.0495 35.0 156.998703 90.0 157.061005 24.0 158.924698 165.0 158.995499 30.0 159.029007 176.0 159.076797 162.0 161.044495 27.0 172.060806 124.0 175.024307 23.0 177.039795 83.0 178.058502 28.0 189.039993 22.0 195.050507 123.0 207.050507 43.0 235.0457 102.0 241.011703 838.0 246.925598 40.0 248.915604 30.0 248.983002 35.0 279.046204 59.0 293.071991 114.0 303.069305 26.0 320.97641 102.0 321.082001 82.0 338.990906 325.0 339.092194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351823 PEPMASS=298.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:QC_mix_NEG_3:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351823 SCANS=30284 53.970699 21.0 61.824799 23.0 182.061295 63.0 210.092697 137.0 226.050598 453.0 254.082199 999.0 254.116104 47.0 298.071991 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351824 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 94.0181 Da; putative annotation: N/A; putative formula: C4H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-003:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351824 SCANS=30285 59.013699 111.0 75.008698 44.0 76.412003 44.0 78.959 999.0 79.081001 44.0 80.235901 52.0 81.706497 44.0 86.024803 57.0 89.024399 408.0 92.203796 106.0 94.980598 214.0 96.1129 46.0 96.969498 762.0 101.467697 46.0 111.019997 86.0 119.016998 376.0 120.987396 60.0 121.521103 47.0 128.035294 315.0 128.254593 47.0 131.044601 52.0 137.935303 43.0 143.046204 222.0 150.059204 48.0 151.107407 55.0 152.001297 90.0 152.279404 44.0 154.062195 89.0 154.947403 741.0 157.7379 48.0 165.0047 533.0 165.202805 43.0 172.957993 85.0 178.008102 96.0 182.121201 47.0 183.312607 48.0 187.242004 46.0 189.457001 45.0 192.990906 47.0 211.001404 78.0 227.032501 306.0 227.201904 99.0 286.159088 241.0 286.998993 103.0 304.169891 78.0 304.189606 172.0 304.945801 81.0 305.183014 53.0 310.036011 65.0 310.338287 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351825 PEPMASS=511.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 174.0375 Da; putative annotation: N/A; putative formula: C6H11N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:5544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351825 SCANS=30286 55.887001 95.0 59.3792 89.0 72.059402 86.0 73.2472 97.0 91.139198 92.0 91.9123 140.0 91.914703 172.0 109.029297 120.0 111.517799 90.0 136.457397 103.0 143.348999 108.0 148.567993 103.0 155.606903 95.0 173.045395 231.0 179.211105 102.0 191.034393 135.0 191.055893 107.0 203.703598 98.0 232.3293 111.0 236.444504 119.0 249.650604 118.0 258.680298 138.0 263.259888 102.0 281.703613 100.0 293.10321 116.0 337.092987 999.0 338.095612 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351826 PEPMASS=557.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 396.1642 Da; putative annotation: N/A; putative formula: C23H24O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:3228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351826 SCANS=30287 57.0327 113.0 57.0331 414.0 57.0336 743.0 57.034 999.0 57.034401 792.0 57.034801 460.0 57.035198 146.0 59.012501 217.0 59.012901 387.0 59.013401 462.0 59.013802 316.0 59.014198 157.0 71.012299 288.0 71.012901 520.0 71.013496 697.0 71.014099 552.0 71.014603 320.0 71.015198 107.0 73.029297 127.0 73.0299 117.0 75.007599 145.0 75.008202 185.0 75.008904 170.0 75.009499 113.0 85.027802 108.0 85.028503 226.0 85.029198 371.0 85.029999 362.0 85.030701 169.0 101.022797 172.0 101.023804 359.0 101.024696 404.0 101.025703 274.0 101.026604 108.0 113.024101 121.0 113.0252 106.0 119.034599 112.0 125.023003 121.0 125.024399 129.0 161.0439 114.0 161.045898 132.0 161.047806 107.0 167.656296 114.0 183.658295 108.0 251.107193 144.0 251.110901 223.0 251.1147 239.0 251.1185 177.0 469.151794 106.0 469.161407 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351827 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 316.1676 Da; putative annotation: N/A; putative formula: C19H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ156_neg_1:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351827 SCANS=30288 57.0336 389.0 59.012798 659.0 71.012901 169.0 72.992104 516.0 73.028603 335.0 75.007698 210.0 78.917503 149.0 80.964104 194.0 83.049301 248.0 85.028503 301.0 87.007797 455.0 87.044197 163.0 95.049599 220.0 96.959198 430.0 97.028099 219.0 97.065002 153.0 99.0439 166.0 107.048897 125.0 109.065002 153.0 111.044296 255.0 111.0811 126.0 113.023499 166.0 116.927399 429.0 121.065002 142.0 123.0439 134.0 123.080498 150.0 135.080704 160.0 137.060196 138.0 137.095703 143.0 139.076004 193.0 149.060898 127.0 149.096695 152.0 151.075607 141.0 153.091293 155.0 163.113205 142.0 165.091293 166.0 175.112305 132.0 177.091705 163.0 215.107895 129.0 218.175995 492.0 218.201508 256.0 245.154999 144.0 303.148895 153.0 315.160706 177.0 333.170593 151.0 359.184814 185.0 403.215698 153.0 447.2005 276.0 465.20639 200.0 509.205688 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351828 PEPMASS=447.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 294.131 Da; putative annotation: N/A; putative formula: C12H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351828 SCANS=30289 71.013702 110.0 72.017097 17.0 73.029404 57.0 83.013802 51.0 85.029404 69.0 86.032799 17.0 89.024399 32.0 93.034599 24.0 99.008698 28.0 101.024399 133.0 102.027802 33.0 103.028603 26.0 107.013901 41.0 109.029503 27.0 113.024498 68.0 114.027802 18.0 124.016701 17.0 125.024399 463.0 133.029602 24.0 139.0401 19.0 149.024399 25.0 151.003693 199.0 152.011597 60.0 153.019394 64.0 161.045593 40.0 169.014297 17.0 172.052994 37.0 173.060898 90.0 175.003693 23.0 175.039993 26.0 177.055695 50.0 178.998596 118.0 181.014297 22.0 201.055801 35.0 202.078796 66.0 215.071396 150.0 241.050705 23.0 243.066299 42.0 259.061188 593.0 269.045685 59.0 269.103088 61.0 270.106506 39.0 271.108398 85.0 283.06131 78.0 287.056091 593.0 301.071808 29.0 401.145386 99.0 402.148804 71.0 403.150696 999.0 421.114105 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351829 PEPMASS=160.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.9156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP1009_1_Neg_RP:scan:4161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351829 SCANS=30290 50.882801 101.0 54.011398 114.0 58.880001 115.0 65.014603 140.0 66.009697 136.0 67.4748 116.0 68.329697 127.0 72.849701 115.0 73.316002 133.0 79.810501 107.0 99.926598 999.0 110.028801 137.0 116.928703 912.0 123.976601 128.0 135.013107 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351830 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 234.1526 Da; putative annotation: N/A; putative formula: C9H24N4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:3611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351830 SCANS=30291 129.106796 12.0 157.094894 37.0 175.0354 75.0 177.233704 16.0 193.110001 38.0 233.043793 15.0 249.143997 16.0 250.254807 21.0 251.181793 149.0 252.140701 20.0 253.010101 14.0 263.217896 12.0 291.3367 14.0 309.177307 12.0 347.305786 12.0 367.232605 66.0 368.138092 18.0 382.15451 78.0 383.151398 999.0 384.144714 128.0 391.034393 25.0 408.063385 72.0 409.177399 96.0 410.230591 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351831 PEPMASS=394.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 231.0531 Da; putative annotation: N/A; putative formula: C12H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_3:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351831 SCANS=30292 55.017799 249.0 57.033501 186.0 59.012798 228.0 65.002403 325.0 67.018097 87.0 68.997101 180.0 69.0336 949.0 71.012802 299.0 72.992203 131.0 73.028702 269.0 81.033401 262.0 83.012901 999.0 85.028397 204.0 87.007599 139.0 87.044098 153.0 95.012802 145.0 97.028297 138.0 99.044098 90.0 101.023499 342.0 107.0495 96.0 109.028603 498.0 109.065102 84.0 111.044098 146.0 113.0233 460.0 117.018097 179.0 123.043602 84.0 124.039001 125.0 125.023499 103.0 127.039101 85.0 135.080307 90.0 138.055405 112.0 141.054901 93.0 145.050293 102.0 159.080994 104.0 161.096893 99.0 175.112198 119.0 201.092102 112.0 201.127396 183.0 203.106903 88.0 227.106903 120.0 245.118896 148.0 263.131287 123.0 289.109802 185.0 289.146515 100.0 307.1203 270.0 307.157104 105.0 333.099915 125.0 349.131409 90.0 351.105804 491.0 351.147614 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351832 PEPMASS=569.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 390.0964 Da; putative annotation: N/A; putative formula: C20H14N4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096992_n:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351832 SCANS=30293 52.649899 17.0 54.660702 16.0 56.180901 17.0 59.012501 999.0 67.282097 18.0 70.073402 19.0 71.012299 113.0 73.201103 19.0 80.963501 29.0 85.027802 26.0 89.023102 147.0 96.958801 208.0 112.9841 25.0 123.043404 20.0 137.023193 33.0 138.969803 31.0 167.034302 62.0 176.074905 21.0 179.069901 23.0 179.146301 21.0 195.066605 30.0 197.044998 48.0 237.846893 20.0 246.699905 22.0 249.628204 22.0 269.049408 39.0 326.993805 26.0 329.071899 25.0 389.091797 58.0 404.149109 79.0 419.172394 71.0 431.53299 24.0 449.112396 63.0 505.361115 25.0 509.132812 54.0 569.155029 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351833 PEPMASS=393.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 214.1929 Da; putative annotation: N/A; putative formula: C13H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351833 SCANS=30294 51.148998 48.0 59.0131 999.0 67.047501 57.0 71.013199 145.0 78.822304 65.0 85.028801 77.0 85.760002 72.0 101.024101 282.0 113.0243 81.0 146.000397 67.0 161.045593 122.0 195.169098 74.0 230.346298 68.0 333.262909 257.0 347.24411 405.0 359.040802 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351834 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 88.053 Da; putative annotation: N/A; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351834 SCANS=30295 59.013599 90.0 71.013901 116.0 72.993103 89.0 73.029404 89.0 75.008904 241.0 78.959198 661.0 79.957397 81.0 80.965302 321.0 85.029503 79.0 87.008904 194.0 91.040001 80.0 92.928001 159.0 94.925102 94.0 96.960197 999.0 96.969704 304.0 99.008904 66.0 101.024399 107.0 105.019302 114.0 110.985199 97.0 113.024399 78.0 122.9757 99.0 123.092796 87.0 129.019501 87.0 138.970703 114.0 152.986694 247.0 152.996002 67.0 153.1035 68.0 156.939301 216.0 163.087799 93.0 175.087708 62.0 181.098602 84.0 182.997101 172.0 193.098495 102.0 210.1008 62.0 211.108795 103.0 225.008499 148.0 225.124207 143.0 238.879105 73.0 238.986496 75.0 239.103699 109.0 243.135406 133.0 269.114899 130.0 273.026093 261.0 277.050903 78.0 287.125488 62.0 295.063995 160.0 313.026215 133.0 331.034607 999.0 331.070587 433.0 331.101807 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351835 PEPMASS=413.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 55.9887 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351835 SCANS=30296 57.034302 25.0 59.013699 245.0 61.0518 12.0 70.796204 15.0 71.014 195.0 72.424797 15.0 72.993301 126.0 74.815201 17.0 75.008904 999.0 76.012001 15.0 76.944603 13.0 87.009102 37.0 89.024902 18.0 90.642998 16.0 99.009499 26.0 111.794899 16.0 129.020599 101.0 195.051605 701.0 196.055801 32.0 271.321411 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351836 PEPMASS=453.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 260.1783 Da; putative annotation: N/A; putative formula: C10H24N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ130_neg_1:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351836 SCANS=30297 52.6665 156.0 57.033501 333.0 59.012699 664.0 65.921898 164.0 71.012802 251.0 72.991997 533.0 73.028397 533.0 76.124001 166.0 78.9179 268.0 79.956802 201.0 80.915901 342.0 80.964104 403.0 83.049202 177.0 85.028397 358.0 85.064499 225.0 87.007599 477.0 87.043999 209.0 89.673599 169.0 95.049301 292.0 96.959099 999.0 97.028099 170.0 99.007896 195.0 99.044197 238.0 111.044296 298.0 113.059402 266.0 116.927399 216.0 121.064697 190.0 123.080902 226.0 125.023499 226.0 125.059502 226.0 126.903999 409.0 137.096298 209.0 139.038605 174.0 139.074997 292.0 149.059296 223.0 177.128204 189.0 179.108002 198.0 221.853607 307.0 245.117996 203.0 249.187195 161.0 259.174011 173.0 303.161499 225.0 303.195312 218.0 321.209412 222.0 365.233398 221.0 409.174805 294.0 417.194885 250.0 453.122589 250.0 453.156799 491.0 453.225098 920.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351837 PEPMASS=389.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 178.0631 Da; putative annotation: N/A; putative formula: C10H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P11_NEG:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351837 SCANS=30298 52.609798 123.0 55.017601 203.0 58.0047 528.0 59.012501 999.0 69.613998 543.0 71.012497 814.0 73.028 290.0 77.759399 105.0 83.012497 470.0 85.999901 126.0 89.023201 176.0 94.755096 105.0 96.776901 165.0 96.782402 166.0 97.028397 152.0 99.0075 392.0 101.023003 472.0 107.085403 148.0 107.158798 134.0 113.0233 139.0 115.038399 453.0 119.033302 244.0 125.095703 175.0 137.023407 164.0 151.075699 176.0 194.361099 108.0 195.064606 107.0 201.886505 116.0 231.106705 109.0 271.0448 276.0 301.164612 337.0 308.357605 116.0 345.154205 768.0 389.147705 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351838 PEPMASS=245.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 82.0782 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:19_AA_ester_V70_F3_phosphite:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351838 SCANS=30299 44.998001 72.0 45.961201 33.0 47.836899 32.0 48.558601 37.0 57.0345 47.0 59.013599 649.0 71.013702 116.0 71.015701 31.0 72.8144 33.0 72.992897 99.0 80.9291 33.0 81.034599 40.0 82.305397 31.0 83.050003 127.0 84.0215 38.0 99.081299 105.0 110.037003 35.0 113.097 101.0 115.039902 48.0 126.672401 30.0 127.112801 51.0 129.091995 94.0 137.096893 138.0 139.112396 130.0 145.885803 37.0 147.117493 50.0 153.128296 48.0 155.107697 211.0 165.128403 153.0 167.107697 181.0 169.953903 36.0 173.467804 47.0 212.222 35.0 227.128906 130.0 245.139496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351839 PEPMASS=168.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 42.9898 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC07_Hilic_neg:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351839 SCANS=30300 65.014297 89.0 66.002502 151.0 66.009697 140.0 68.015099 108.0 69.011101 217.0 70.0103 167.0 72.0103 58.0 72.992203 29.0 73.041 24.0 80.012703 12.0 81.942101 50.0 81.955399 369.0 82.028801 87.0 82.036903 19.0 83.025597 314.0 84.010002 38.0 85.034302 89.0 86.025902 179.0 93.006599 40.0 95.025398 80.0 96.019699 243.0 97.003998 136.0 97.022697 305.0 97.045601 115.0 97.996201 20.0 98.006897 27.0 98.0215 68.0 107.032097 57.0 111.022301 102.0 120.0196 30.0 121.930702 15.0 123.0261 15.0 124.015198 406.0 124.039703 31.0 125.018898 999.0 126.0289 62.0 132.873901 48.0 134.035706 16.0 140.022903 16.0 141.023605 188.0 149.972794 202.0 150.033997 126.0 168.023895 810.0 168.046097 223.0 168.056793 89.0 168.069595 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351840 PEPMASS=407.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351840 SCANS=30301 57.033501 126.0 59.012901 518.0 66.021202 99.0 69.033302 148.0 71.012604 292.0 72.991997 484.0 73.028603 575.0 75.007599 335.0 79.177101 120.0 83.049103 146.0 85.028603 469.0 87.0075 377.0 89.023102 163.0 97.028397 256.0 97.065201 125.0 99.007599 105.0 99.044098 336.0 101.023399 322.0 109.028099 144.0 110.023399 182.0 111.043999 273.0 112.039497 154.0 113.023102 285.0 115.038597 175.0 116.972198 102.0 118.066101 98.0 124.039703 112.0 125.0233 141.0 125.059097 133.0 125.872002 92.0 126.0186 130.0 127.0392 194.0 129.055405 94.0 137.059906 113.0 153.0914 108.0 163.074402 110.0 176.071396 123.0 209.093002 152.0 210.075394 112.0 219.462097 218.0 219.488205 636.0 300.661987 129.0 331.130615 154.0 361.145203 181.0 363.110107 173.0 371.133606 193.0 389.133087 123.0 407.099396 211.0 407.146393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351841 PEPMASS=405.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 256.1071 Da; putative annotation: N/A; putative formula: C12H12N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5019 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351841 SCANS=30302 58.966202 111.0 59.012901 634.0 59.042099 104.0 61.987202 114.0 71.012802 346.0 73.666603 101.0 79.5811 98.0 83.533302 96.0 89.023499 999.0 96.990303 104.0 101.0233 221.0 102.669998 112.0 107.386497 101.0 111.018204 120.0 113.023102 159.0 116.070503 156.0 118.049797 147.0 119.033501 159.0 127.050301 232.0 128.034302 663.0 131.0336 132.0 146.045395 110.0 164.071304 134.0 221.734802 182.0 239.104706 96.0 243.134598 211.0 256.822815 109.0 405.184113 664.0 405.265106 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351842 PEPMASS=398.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Acerogenin G (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:21_22_A_NEG:scan:5720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351842 SCANS=30303 83.050301 124.0 164.084305 95.0 179.107605 72.0 191.107803 847.0 192.111206 815.0 193.087204 263.0 193.122299 131.0 194.082306 799.0 195.085693 604.0 205.086899 258.0 206.093903 53.0 297.152313 90.0 326.18869 138.0 333.115997 71.0 335.116913 73.0 337.219788 111.0 370.178009 999.0 381.206696 266.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351843 PEPMASS=555.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 362.1733 Da; putative annotation: N/A; putative formula: C13H26N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_1:scan:2976 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351843 SCANS=30304 55.017899 129.0 57.0336 179.0 59.012798 241.0 71.012802 236.0 72.991997 423.0 73.028503 999.0 75.007797 220.0 79.956299 428.0 80.964203 572.0 81.0336 177.0 83.012901 214.0 85.028397 246.0 87.007797 331.0 95.049301 174.0 97.028397 286.0 99.007698 166.0 99.044296 153.0 101.023201 160.0 107.0495 177.0 109.028503 149.0 111.007698 252.0 111.044502 145.0 113.023102 254.0 113.059799 184.0 115.919899 124.0 116.927299 129.0 121.065102 187.0 123.044296 175.0 125.023804 121.0 129.0186 133.0 135.044006 136.0 135.080307 125.0 137.059601 136.0 139.0392 242.0 147.044098 127.0 149.059799 184.0 151.039001 182.0 151.075806 132.0 153.054398 202.0 157.0495 137.0 161.059204 147.0 165.055496 133.0 177.055298 118.0 177.091202 173.0 181.049301 119.0 189.091705 163.0 226.077606 127.0 361.169006 124.0 403.178497 136.0 555.206604 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351844 PEPMASS=511.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 318.1114 Da; putative annotation: N/A; putative formula: C18H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351844 SCANS=30305 57.0336 240.0 59.012699 377.0 71.012703 149.0 72.991898 470.0 73.028397 457.0 75.007698 246.0 83.012703 144.0 85.028397 220.0 87.007599 270.0 87.043602 170.0 95.545197 142.0 97.028397 276.0 99.0075 204.0 101.023102 297.0 106.300697 132.0 107.048698 170.0 109.828598 119.0 111.044197 144.0 112.984596 127.0 116.9272 404.0 119.870598 144.0 123.043602 149.0 125.023102 141.0 137.060806 170.0 141.054001 138.0 151.075607 151.0 153.054596 141.0 160.841599 443.0 161.060593 158.0 162.839005 141.0 165.055206 165.0 165.382401 139.0 169.050507 122.0 195.916306 132.0 203.071106 167.0 207.265305 129.0 217.086105 200.0 219.604294 999.0 257.081787 158.0 257.115387 141.0 287.455414 125.0 317.100098 134.0 353.634308 145.0 500.648193 146.0 511.152496 198.0 511.19281 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351845 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 78.0468 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351845 SCANS=30306 53.789501 98.0 57.0336 308.0 59.012901 442.0 62.599998 90.0 71.012901 184.0 72.992302 256.0 73.028503 312.0 85.028702 148.0 87.007599 999.0 95.049103 152.0 97.064796 218.0 99.044098 187.0 99.747002 101.0 111.007599 185.0 111.044403 98.0 111.080597 115.0 113.0233 157.0 113.059998 148.0 115.039299 112.0 116.928001 335.0 121.064796 91.0 127.039299 282.0 143.034393 110.0 143.070801 135.0 158.938705 117.0 159.065399 109.0 164.338196 106.0 181.113297 101.0 199.006897 200.0 220.727905 240.0 303.16449 110.0 303.278687 116.0 327.145111 120.0 345.079193 130.0 345.116302 509.0 345.160797 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351846 PEPMASS=214.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-TAGATOSE (delta mass: 34.9643 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:C6_Hand_swab_Peach_Peach2:scan:16 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351846 SCANS=30307 59.013199 336.0 71.0131 342.0 78.918602 84.0 78.958603 567.0 80.9161 35.0 85.028801 27.0 87.008301 62.0 89.0242 411.0 89.029701 17.0 94.924797 182.0 94.980904 134.0 96.959702 69.0 96.969597 49.0 99.0196 999.0 101.0243 118.0 102.056 33.0 104.035301 16.0 112.923203 36.0 113.024498 102.0 114.056099 16.0 119.0345 53.0 122.894501 39.0 126.055496 42.0 126.904198 356.0 128.035797 14.0 131.082306 49.0 137.035599 16.0 140.012299 304.0 143.035095 27.0 146.046295 36.0 146.866806 13.0 149.964294 51.0 149.981201 13.0 151.978394 15.0 152.996597 89.0 153.999405 16.0 154.011902 303.0 154.0625 225.0 161.046295 15.0 175.997406 31.0 177.957993 125.0 177.993805 58.0 179.057098 57.0 183.925003 80.0 186.027206 32.0 186.896698 29.0 213.936203 17.0 213.968903 45.0 214.048904 213.0 214.083298 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351847 PEPMASS=769.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GUANOSINE 5'-MONOPHOSPHATE (delta mass: 407.0241 Da; putative annotation: N/A; putative formula: C16H13N3O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351847 SCANS=30308 56.954399 42.0 57.830898 52.0 57.851501 53.0 60.143398 57.0 62.505299 51.0 62.572102 60.0 65.133499 49.0 65.153198 48.0 67.895103 54.0 76.1791 50.0 78.958 999.0 103.075996 60.0 131.574707 47.0 135.958801 41.0 179.904602 45.0 211.001099 89.0 232.862503 54.0 296.68399 46.0 303.502686 129.0 343.0867 48.0 362.050995 184.0 366.022308 65.0 459.581696 50.0 485.980408 276.0 511.029785 51.0 710.572876 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351848 PEPMASS=383.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 174.0688 Da; putative annotation: N/A; putative formula: C4H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N5_neg_1:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351848 SCANS=30309 57.0336 152.0 59.012798 999.0 69.508904 83.0 71.012802 130.0 72.992302 124.0 73.028503 203.0 78.917999 201.0 79.9562 159.0 80.915901 85.0 80.964104 222.0 85.028503 223.0 85.406502 73.0 87.008003 175.0 87.044197 107.0 95.049202 117.0 96.959198 101.0 97.028503 108.0 97.064697 100.0 99.044403 173.0 101.023399 124.0 111.044502 144.0 113.023804 117.0 115.038803 92.0 125.059998 117.0 133.064499 101.0 135.081802 83.0 137.024094 88.0 137.059601 111.0 139.039505 103.0 161.256607 85.0 163.074997 117.0 165.091797 125.0 177.090897 89.0 179.069794 104.0 183.837997 98.0 191.070602 109.0 204.445206 88.0 205.748001 90.0 221.990601 108.0 222.011093 174.0 233.117599 84.0 383.087585 189.0 383.133698 339.0 383.180206 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351849 PEPMASS=375.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 226.0251 Da; putative annotation: N/A; putative formula: C7H15O2PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351849 SCANS=30310 34.966801 999.0 44.993599 73.0 58.004902 85.0 58.8363 73.0 59.0121 255.0 66.4179 73.0 71.015404 170.0 73.028603 73.0 81.028503 73.0 85.027397 170.0 87.005997 340.0 89.023201 488.0 95.046402 73.0 95.497704 73.0 97.026802 73.0 101.023598 255.0 111.0112 73.0 113.020599 426.0 115.027 73.0 119.037598 85.0 125.015602 73.0 126.902 73.0 129.009995 85.0 131.037201 85.0 140.587402 73.0 143.029099 85.0 147.031693 73.0 149.047699 73.0 151.063599 73.0 155.034607 73.0 157.048203 73.0 159.037506 73.0 161.0448 170.0 173.016006 170.0 174.988403 85.0 179.059006 85.0 182.090103 73.0 189.035294 85.0 194.980499 73.0 217.002899 340.0 218.043396 73.0 219.073898 73.0 221.150604 73.0 281.018707 73.0 285.019012 73.0 287.125 73.0 292.902405 73.0 295.114594 73.0 374.988098 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351850 PEPMASS=789.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 640.1627 Da; putative annotation: N/A; putative formula: C32H34O10P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351850 SCANS=30311 58.005299 68.0 59.013199 340.0 71.013397 253.0 72.992798 117.0 73.028999 24.0 76.7677 21.0 79.956902 37.0 83.1008 21.0 89.0242 999.0 90.323097 22.0 96.959999 513.0 99.008797 28.0 117.019402 809.0 123.045197 26.0 135.008698 24.0 135.0298 97.0 138.9711 25.0 148.984802 20.0 149.045197 60.0 159.511597 24.0 161.008896 93.0 221.030106 73.0 321.392792 27.0 365.055298 311.0 501.284912 24.0 756.980225 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351851 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 115.9744 Da; putative annotation: N/A; putative formula: C3O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:6279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351851 SCANS=30312 56.732899 28.0 56.896 25.0 58.644501 26.0 59.101299 25.0 60.833099 28.0 66.236801 29.0 67.207397 28.0 71.685898 23.0 75.073097 27.0 78.552498 32.0 79.993103 26.0 82.724602 29.0 87.439796 30.0 96.504799 30.0 97.029297 54.0 108.175003 38.0 109.051399 37.0 112.283302 38.0 114.220398 31.0 117.089401 29.0 130.262695 29.0 134.806305 29.0 145.030304 31.0 149.702606 29.0 151.039795 37.0 161.024704 42.0 162.451202 32.0 177.019501 39.0 182.343307 31.0 191.0354 142.0 192.039505 37.0 193.920105 34.0 195.4953 36.0 207.029205 64.0 207.2453 35.0 219.030396 57.0 234.564102 34.0 235.024994 66.0 249.230896 31.0 259.680511 37.0 263.019501 999.0 264.023987 101.0 307.009888 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351852 PEPMASS=488.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 295.1601 Da; putative annotation: N/A; putative formula: C18H22N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351852 SCANS=30313 57.0345 344.0 59.013599 540.0 59.331001 163.0 69.595398 153.0 71.013702 317.0 72.992996 161.0 75.008797 422.0 85.029404 635.0 87.008904 179.0 95.014099 249.0 96.959999 386.0 100.933403 472.0 104.691902 186.0 113.0243 999.0 114.028 220.0 116.928497 493.0 117.616699 195.0 127.007797 227.0 149.332703 225.0 149.343506 385.0 154.944901 217.0 193.035004 177.0 194.674103 200.0 224.062393 415.0 224.564697 184.0 297.137909 256.0 298.139801 341.0 351.164612 482.0 421.15509 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351853 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351853 SCANS=30314 57.033699 94.0 59.012901 302.0 59.404999 52.0 69.033699 114.0 71.012802 365.0 71.049202 59.0 72.992104 307.0 73.028503 378.0 75.007698 141.0 83.012802 128.0 83.049202 79.0 85.028603 238.0 87.007698 324.0 87.044197 68.0 89.023499 98.0 93.033203 54.0 97.028702 150.0 97.0653 53.0 99.007698 117.0 99.044098 171.0 100.987 445.0 101.023399 368.0 103.0392 55.0 108.045197 56.0 111.044098 188.0 113.023804 84.0 115.002998 61.0 115.039398 79.0 122.060997 69.0 123.044502 96.0 125.024902 74.0 127.039703 132.0 129.018799 107.0 136.040604 59.0 145.012802 57.0 146.766602 58.0 147.081497 65.0 153.055298 79.0 155.033905 72.0 161.081894 58.0 173.045395 104.0 183.072006 66.0 220.377502 182.0 220.403793 131.0 263.104309 149.0 263.139587 134.0 289.091003 70.0 289.124908 118.0 307.099213 999.0 307.134399 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351854 PEPMASS=179.839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 16.7782 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_11:scan:3937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351854 SCANS=30315 52.080101 54.0 53.380699 46.0 57.406601 47.0 59.0126 347.0 59.474998 47.0 71.008499 77.0 71.012604 531.0 71.025703 60.0 73.028503 195.0 80.963997 50.0 85.028 94.0 87.0075 184.0 87.044197 76.0 89.023201 618.0 92.918999 182.0 92.994301 84.0 97.028503 80.0 101.0233 722.0 113.023201 107.0 119.033897 138.0 132.989197 57.0 135.044098 240.0 136.9086 188.0 138.055099 69.0 143.863297 81.0 144.870407 653.0 160.985107 86.0 161.000793 54.0 161.214096 63.0 163.060104 99.0 178.993301 118.0 179.011703 85.0 179.036407 75.0 179.055496 112.0 179.839493 999.0 180.0271 69.0 180.064499 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351855 PEPMASS=365.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 186.0499 Da; putative annotation: N/A; putative formula: C4H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:4130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351855 SCANS=30316 59.013199 73.0 71.013298 106.0 85.029099 23.0 87.008499 13.0 89.024101 155.0 95.014099 14.0 101.024399 126.0 103.026299 17.0 113.024498 72.0 119.034798 93.0 121.050598 104.0 129.041794 57.0 141.016602 13.0 143.034607 29.0 161.045593 83.0 179.056107 77.0 283.103394 999.0 305.085388 123.0 365.105713 90.0 365.178802 47.0 365.265594 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351856 PEPMASS=277.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0333 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351856 SCANS=30317 44.996101 65.0 51.025799 65.0 57.032501 65.0 57.971401 65.0 59.012901 566.0 60.134499 65.0 60.6073 65.0 61.516602 65.0 61.984901 65.0 68.996201 65.0 71.011597 303.0 73.029503 303.0 73.404701 65.0 75.007599 65.0 75.470802 65.0 83.012398 65.0 84.023201 65.0 85.0271 999.0 87.012299 76.0 93.026398 65.0 95.011803 151.0 96.990501 76.0 101.0205 76.0 110.672096 65.0 112.800797 65.0 113.023399 303.0 115.001198 151.0 117.942001 65.0 119.951401 65.0 123.040199 65.0 128.033096 65.0 129.019394 76.0 138.998703 76.0 148.996094 65.0 155.036194 65.0 155.961502 65.0 160.994705 65.0 174.956696 65.0 178.054306 65.0 188.0896 65.0 189.091293 65.0 192.987793 151.0 194.925507 65.0 201.015701 65.0 214.081299 65.0 232.006302 65.0 234.027206 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351857 PEPMASS=158.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-histamine; LC-tDDA; CE40 (delta mass: 5.9617 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048146TP00_3Philic_P3A3_01_14245:scan:3331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351857 SCANS=30318 22.9597 168.0 40.0219 231.0 41.997799 999.0 42.136299 50.0 42.155499 83.0 42.236401 52.0 42.576801 33.0 42.614899 36.0 43.041698 47.0 46.1838 58.0 52.018902 171.0 55.018002 88.0 55.807201 28.0 57.0345 66.0 58.0298 721.0 58.321899 50.0 59.014 146.0 60.994499 198.0 65.014999 91.0 69.008698 198.0 76.007698 140.0 79.957901 195.0 84.394203 33.0 86.025803 129.0 86.184601 83.0 90.0103 407.0 94.982903 187.0 95.978897 138.0 99.926201 223.0 101.209099 110.0 101.297997 74.0 101.480698 41.0 102.0093 374.0 102.567703 28.0 103.013901 85.0 114.094002 182.0 116.022697 228.0 116.150398 44.0 130.041 110.0 130.250595 41.0 132.913803 58.0 140.001495 63.0 150.536194 28.0 155.531097 50.0 155.654495 30.0 155.949097 102.0 156.945099 594.0 157.051102 105.0 157.895905 212.0 158.033997 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351858 PEPMASS=294.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 57.0216 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351858 SCANS=30319 55.019699 17.0 56.0527 52.0 59.013599 88.0 74.024101 59.0 84.043198 42.0 88.038696 280.0 88.048302 43.0 89.023804 22.0 100.040703 115.0 102.056099 185.0 111.002098 48.0 114.020203 98.0 115.003601 49.0 128.034897 130.0 129.018707 104.0 132.030304 999.0 146.046295 28.0 147.029602 28.0 158.048401 259.0 160.060699 29.0 162.098694 117.0 205.035507 66.0 212.061005 100.0 232.070496 105.0 294.082306 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351859 PEPMASS=256.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2',3'-Dideoxyuridine CollisionEnergy:102040"" (delta mass: 45.8827 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_009:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351859 SCANS=30320 72.569298 161.0 109.130699 158.0 122.968803 265.0 138.962997 858.0 154.958405 310.0 166.958099 865.0 182.952896 999.0 203.7108 180.0 210.948196 481.0 211.066605 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351860 PEPMASS=565.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 224.1207 Da; putative annotation: N/A; putative formula: C9H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_8:scan:3667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351860 SCANS=30321 55.018002 114.0 57.033401 127.0 59.012798 225.0 71.012703 171.0 72.992104 142.0 73.028503 999.0 75.007698 173.0 78.958 287.0 79.9562 484.0 80.964203 837.0 81.033699 127.0 83.049004 143.0 85.028397 140.0 87.007599 157.0 87.043999 252.0 95.0494 176.0 97.028297 262.0 97.064796 125.0 99.007599 141.0 99.043999 129.0 101.023399 209.0 109.028702 116.0 111.007401 169.0 111.043701 208.0 113.023499 174.0 113.059303 140.0 116.927902 115.0 121.065102 209.0 123.080597 121.0 125.023499 155.0 125.059502 161.0 127.039101 113.0 135.080399 118.0 137.059906 152.0 139.039795 125.0 139.075699 153.0 149.059906 145.0 151.0755 129.0 155.034103 110.0 161.059998 128.0 163.075104 108.0 165.091599 108.0 179.070602 111.0 191.106506 115.0 219.030106 626.0 241.123703 122.0 303.15799 146.0 445.222107 132.0 533.211487 153.0 565.250671 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351861 PEPMASS=505.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Alnuside A (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T35_Pre:scan:9588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351861 SCANS=30322 51.7164 121.0 53.203098 122.0 59.013 218.0 60.0746 150.0 60.152302 128.0 60.991001 118.0 62.454201 177.0 83.049599 256.0 84.174103 144.0 89.023903 316.0 91.912697 316.0 105.402603 133.0 106.712303 140.0 109.029297 352.0 112.985603 401.0 121.029404 472.0 161.199799 140.0 163.040207 330.0 169.014206 346.0 170.335098 156.0 173.868607 145.0 176.157898 173.0 181.852905 163.0 189.092194 283.0 205.087097 382.0 234.073196 193.0 246.516205 160.0 277.996094 179.0 285.040314 363.0 314.042999 430.0 315.049194 207.0 355.119385 999.0 402.462189 208.0 505.171692 569.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351862 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 316.1314 Da; putative annotation: N/A; putative formula: C11H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351862 SCANS=30323 57.0336 213.0 59.012798 667.0 71.012802 242.0 72.991997 574.0 73.028503 640.0 75.007698 322.0 81.033501 188.0 83.012802 255.0 83.049103 244.0 85.028397 379.0 87.0075 478.0 95.049103 253.0 97.028397 423.0 99.007698 305.0 99.044098 191.0 101.0233 306.0 109.028099 190.0 109.065102 159.0 111.007599 257.0 111.044098 310.0 113.023598 194.0 115.039597 197.0 115.9198 162.0 116.927696 467.0 121.064697 188.0 123.044098 322.0 125.023903 235.0 125.059998 176.0 127.038902 185.0 137.059601 228.0 139.039307 196.0 149.060196 173.0 151.076202 192.0 153.055405 167.0 163.039703 190.0 175.076202 181.0 179.069794 188.0 189.091599 170.0 201.0923 187.0 211.076996 173.0 225.874893 186.0 227.106705 222.0 229.123199 170.0 243.102905 187.0 257.083313 175.0 287.129913 190.0 315.123993 190.0 389.162903 165.0 433.153809 293.0 509.173492 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351863 PEPMASS=521.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 328.1318 Da; putative annotation: N/A; putative formula: C12H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ142_neg_1:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351863 SCANS=30324 57.033501 256.0 57.911201 99.0 59.012798 555.0 71.012703 150.0 72.991898 332.0 73.028397 293.0 79.956299 107.0 80.9161 98.0 80.964104 181.0 83.048798 189.0 85.028503 182.0 87.007698 292.0 87.044098 114.0 95.049202 158.0 96.959 369.0 97.028099 188.0 97.064499 135.0 99.007896 133.0 99.043999 179.0 101.023399 145.0 109.064903 157.0 111.043999 114.0 113.023102 121.0 115.919601 140.0 116.9272 114.0 121.064499 193.0 123.044098 109.0 123.081299 116.0 125.059502 162.0 126.903503 97.0 127.038399 113.0 135.080704 174.0 149.059906 112.0 149.095398 108.0 151.075607 165.0 161.096497 96.0 163.112701 115.0 165.054703 100.0 175.076202 126.0 221.056 287.0 221.081802 146.0 257.153503 128.0 266.637207 103.0 299.165985 99.0 303.152802 127.0 345.133606 110.0 371.183685 175.0 477.212799 273.0 503.192596 109.0 521.199402 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351864 PEPMASS=343.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 13.9794 Da; putative annotation: N/A; putative formula: H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:8471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351864 SCANS=30325 50.569 64.0 51.427399 57.0 53.202 53.0 53.884399 63.0 57.034 81.0 59.734402 63.0 63.254601 56.0 71.013298 83.0 72.992699 154.0 74.627701 72.0 80.314598 62.0 88.8563 70.0 91.913002 115.0 109.029404 92.0 111.438004 79.0 117.473602 75.0 121.029999 152.0 135.045105 132.0 135.932602 87.0 163.040604 342.0 165.055603 481.0 179.071793 153.0 181.313599 84.0 200.026306 78.0 205.435196 86.0 211.076996 274.0 223.076599 120.0 235.888397 80.0 269.082397 164.0 270.090393 336.0 271.079407 76.0 271.097687 286.0 283.09729 110.0 297.072113 77.0 299.020905 118.0 302.080109 188.0 311.129303 100.0 327.088409 236.0 343.118713 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351865 PEPMASS=358.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 148.0619 Da; putative annotation: N/A; putative formula: C4H4N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_1:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351865 SCANS=30326 61.989399 62.0 80.9655 53.0 134.042999 46.0 140.050201 227.0 167.061295 999.0 180.070007 53.0 192.054398 164.0 210.066498 485.0 210.082703 100.0 314.128906 969.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351866 PEPMASS=285.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351866 SCANS=30327 57.033798 100.0 59.0131 97.0 67.018303 49.0 71.013199 247.0 72.992401 999.0 73.028999 66.0 83.0131 66.0 85.0289 150.0 87.0084 82.0 97.029099 113.0 99.0084 300.0 101.0242 61.0 109.029503 94.0 111.008598 203.0 111.993202 33.0 112.9879 386.0 113.024498 59.0 115.003998 38.0 121.029404 62.0 123.008598 45.0 123.0448 49.0 125.024399 91.0 129.018799 201.0 134.036896 40.0 135.045105 89.0 137.024307 102.0 139.003494 37.0 142.998901 48.0 145.014496 47.0 151.039398 44.0 153.019104 47.0 157.013901 54.0 163.039902 66.0 164.048203 110.0 173.008301 291.0 179.071701 71.0 193.050293 65.0 195.0289 44.0 207.030106 113.0 213.040497 52.0 218.826599 44.0 223.486298 33.0 225.041 205.0 234.727203 35.0 241.036301 177.0 244.517899 38.0 249.062302 73.0 285.025787 166.0 285.061798 246.0 285.099213 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351867 PEPMASS=865.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 524.139 Da; putative annotation: N/A; putative formula: C31H25O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:14342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351867 SCANS=30328 71.014297 291.0 78.960297 85.0 89.024803 288.0 101.024902 166.0 113.024498 140.0 125.025398 90.0 143.036102 87.0 179.056503 174.0 214.767197 57.0 221.069107 63.0 341.112915 81.0 436.580505 65.0 647.18988 78.0 827.268677 999.0 829.279114 336.0 865.238403 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351868 PEPMASS=781.511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.4865 Da; putative annotation: N/A; putative formula: C37H66O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:13804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351868 SCANS=30329 50.037399 65.0 51.0033 71.0 56.5257 66.0 59.0131 209.0 60.984798 66.0 62.342899 75.0 71.013199 93.0 72.417 83.0 73.0289 72.0 73.0513 74.0 75.008202 179.0 80.964897 96.0 85.029099 309.0 93.4515 73.0 95.013702 120.0 99.0084 137.0 102.227898 88.0 113.024498 309.0 115.920799 118.0 126.545998 79.0 145.050201 88.0 163.223801 96.0 175.024994 101.0 176.330704 75.0 184.680893 88.0 188.297699 77.0 229.767303 85.0 231.968704 82.0 239.267395 81.0 248.262405 78.0 255.233002 999.0 256.236786 145.0 260.849487 73.0 620.526123 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351869 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 34.0004 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ91_neg_1:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351869 SCANS=30330 50.1259 131.0 53.7981 128.0 57.033501 252.0 57.130001 123.0 59.012699 501.0 61.290901 133.0 72.991997 513.0 73.028503 184.0 80.964203 175.0 82.7976 128.0 83.049103 170.0 85.028702 295.0 87.007599 391.0 87.044098 184.0 95.049202 171.0 96.959198 736.0 97.0644 146.0 99.007599 178.0 99.0439 222.0 109.027901 152.0 111.044296 257.0 113.023399 233.0 115.039101 156.0 115.919701 161.0 116.927696 229.0 121.0644 242.0 123.044296 181.0 123.080597 176.0 125.0233 142.0 126.9039 161.0 135.044495 185.0 137.060104 186.0 147.081406 153.0 151.837204 152.0 173.0961 196.0 175.0746 149.0 202.182205 139.0 203.108902 160.0 218.992493 999.0 243.139999 151.0 259.165192 130.0 303.160797 197.0 325.182312 141.0 387.133911 145.0 387.186005 182.0 485.145111 139.0 493.1698 303.0 519.155029 180.0 537.162781 967.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351870 PEPMASS=415.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 86.9845 Da; putative annotation: N/A; putative formula: C2H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060039:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351870 SCANS=30331 103.451202 201.0 103.985901 174.0 106.087601 173.0 113.0243 475.0 127.431602 154.0 128.856201 159.0 131.457199 238.0 131.462097 172.0 131.477005 289.0 131.483307 326.0 131.489105 456.0 131.492096 448.0 131.503799 983.0 131.514099 552.0 131.518707 447.0 131.524307 294.0 131.530502 311.0 131.538895 198.0 131.564102 198.0 131.593903 147.0 146.3759 162.0 157.091995 164.0 160.930496 166.0 161.675095 160.0 170.032196 136.0 175.024506 999.0 188.980804 164.0 200.119904 151.0 200.6689 148.0 207.998093 153.0 209.971497 173.0 211.761398 176.0 212.673599 201.0 214.276993 169.0 239.055405 961.0 255.710602 189.0 301.048492 261.0 325.343201 170.0 325.65509 166.0 330.6297 141.0 397.754913 156.0 399.050201 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351871 PEPMASS=365.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 86.2433 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:3800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351871 SCANS=30332 57.033501 34.0 59.012798 47.0 71.049301 20.0 79.956299 46.0 80.964203 26.0 87.008003 11.0 96.959198 45.0 97.065002 14.0 151.112198 21.0 153.0914 19.0 153.127701 40.0 155.1436 32.0 167.1436 38.0 181.1595 49.0 183.012405 14.0 193.123306 11.0 207.139099 27.0 225.115097 12.0 228.989304 12.0 249.222595 14.0 256.983887 15.0 259.207306 39.0 260.995789 14.0 261.222504 119.0 264.988403 33.0 266.987305 13.0 275.201599 11.0 276.989899 14.0 277.18399 11.0 277.217712 53.0 277.253906 121.0 278.987 55.0 284.998688 28.0 285.150085 17.0 285.223206 15.0 289.217285 12.0 297.153412 318.0 303.195892 21.0 303.23349 101.0 304.992889 23.0 316.982788 31.0 321.243896 999.0 324.988495 35.0 344.973602 62.0 347.260803 56.0 364.983887 77.0 365.103302 13.0 365.145813 53.0 365.233887 377.0 365.271088 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351872 PEPMASS=191.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 11.945 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351872 SCANS=30333 50.960499 64.0 55.017799 108.0 57.033401 166.0 57.870899 50.0 58.957802 77.0 59.012699 676.0 61.987202 420.0 67.017799 78.0 70.994904 99.0 71.012703 580.0 72.974197 60.0 72.991997 164.0 73.028297 367.0 74.989799 142.0 75.007599 111.0 78.074402 51.0 83.012604 206.0 85.028297 570.0 85.263298 56.0 86.989799 85.0 87.007599 317.0 87.605598 50.0 89.023201 218.0 99.007599 237.0 100.968903 51.0 101.0233 224.0 102.947601 426.0 102.984901 128.0 104.621902 50.0 107.767303 56.0 111.007599 238.0 112.9869 227.0 113.023201 64.0 114.984596 258.0 119.049004 50.0 127.002602 56.0 128.957001 55.0 130.979599 494.0 131.033798 264.0 140.300293 50.0 142.979797 185.0 146.937698 94.0 161.044296 57.0 175.974701 58.0 176.023193 56.0 188.636505 55.0 191.001007 999.0 191.019196 52.0 191.054993 401.0 191.106201 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351873 PEPMASS=289.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyltyramine sulfate (delta mass: 58.99 Da; putative annotation: N/A; putative formula: CH2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351873 SCANS=30334 57.975498 92.0 63.629299 43.0 65.039398 110.0 79.957703 999.0 86.269203 47.0 87.8983 51.0 94.708 43.0 100.1996 50.0 101.0252 610.0 107.051399 241.0 109.885803 52.0 114.944099 52.0 121.030701 84.0 132.554703 51.0 144.046204 88.0 145.100403 52.0 147.082596 308.0 165.041794 76.0 166.386597 54.0 182.768997 51.0 200.686493 61.0 209.082703 257.0 250.292999 53.0 284.312286 60.0 289.0383 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351874 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 62.0248 Da; putative annotation: N/A; putative formula: C4H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_A:scan:3407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351874 SCANS=30335 58.0284 115.0 59.012402 578.0 59.031601 34.0 60.0158 156.0 61.016602 90.0 72.101196 21.0 84.044098 12.0 85.027901 12.0 100.038902 28.0 100.075401 205.0 101.042397 25.0 101.072304 26.0 101.078598 232.0 102.054703 741.0 102.080002 28.0 103.051804 48.0 103.057999 693.0 104.058998 137.0 115.919403 10.0 126.054703 47.0 127.058296 93.0 128.034103 562.0 128.059799 13.0 129.037598 999.0 130.038605 316.0 144.065506 158.0 145.069199 450.0 146.045303 51.0 146.070206 138.0 147.030502 10.0 147.048706 125.0 148.049393 66.0 170.0448 26.0 171.048599 317.0 172.049698 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351875 PEPMASS=758.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 597.4981 Da; putative annotation: N/A; putative formula: C36H63N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:33:scan:5032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351875 SCANS=30336 71.014099 842.0 72.993301 134.0 75.009003 18.0 83.014297 35.0 85.030098 168.0 86.061699 15.0 87.0093 61.0 88.041 29.0 89.0196 35.0 89.025101 999.0 95.014801 65.0 96.046303 30.0 98.025597 20.0 101.025398 857.0 111.584503 15.0 113.025803 450.0 119.035797 422.0 131.0354 34.0 143.034698 92.0 149.045105 22.0 161.044601 37.0 161.920395 15.0 176.758194 17.0 179.054703 99.0 225.221695 430.0 235.205399 29.0 235.410095 16.0 237.222794 28.0 253.217697 37.0 255.235001 24.0 264.232788 21.0 270.243408 35.0 271.229614 116.0 278.248413 136.0 291.068512 17.0 296.258911 126.0 306.243713 33.0 326.630615 18.0 532.474976 388.0 550.486511 159.0 712.538086 762.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351876 PEPMASS=681.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 502.2408 Da; putative annotation: Platanionoside C; putative formula: C24H38O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:10955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351876 SCANS=30337 54.148201 53.0 59.013199 175.0 66.294502 40.0 71.013298 157.0 72.908096 44.0 73.039299 42.0 78.255501 41.0 84.063599 47.0 85.944901 41.0 86.721397 41.0 89.024101 245.0 99.284897 47.0 101.0242 216.0 112.985703 643.0 113.874702 43.0 119.035004 84.0 120.844704 55.0 125.024498 109.0 128.104202 45.0 132.473007 48.0 135.640701 48.0 143.0354 55.0 161.045807 89.0 199.884201 53.0 205.087708 58.0 211.913803 57.0 218.388702 48.0 237.149506 999.0 238.152893 105.0 238.295197 47.0 327.123291 93.0 356.155304 56.0 397.135101 101.0 415.145813 75.0 459.539886 50.0 505.876587 59.0 596.638123 60.0 621.434326 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351877 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 118.0262 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_El2243_24:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351877 SCANS=30338 59.012699 366.0 66.239998 67.0 68.994301 90.0 71.012604 296.0 73.028397 361.0 81.325203 68.0 83.012604 110.0 89.023201 110.0 99.924301 72.0 101.0233 362.0 109.038902 92.0 112.9842 120.0 113.0233 101.0 116.995102 74.0 120.2416 78.0 120.319702 69.0 123.932198 88.0 125.022301 78.0 130.049805 67.0 131.034195 105.0 172.038101 166.0 178.992203 95.0 181.844299 77.0 182.985992 152.0 185.003098 99.0 198.997101 137.0 203.880203 78.0 206.985992 232.0 216.988403 139.0 217.138504 71.0 222.123901 122.0 222.999496 86.0 226.992996 268.0 247.000793 373.0 266.983612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351878 PEPMASS=655.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 476.3153 Da; putative annotation: N/A; putative formula: C29H40N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351878 SCANS=30339 59.0126 127.0 67.2481 33.0 67.849998 205.0 68.784897 37.0 71.012398 193.0 71.377098 38.0 73.028297 37.0 73.8339 41.0 84.501701 36.0 89.023102 157.0 96.999702 41.0 99.0075 72.0 101.023102 272.0 102.648697 38.0 107.8396 42.0 113.0233 150.0 119.033798 85.0 161.044998 97.0 179.055695 48.0 180.135803 37.0 265.661896 40.0 429.300995 153.0 452.941406 45.0 591.353577 477.0 609.363708 479.0 611.97699 35.0 655.369873 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351879 PEPMASS=203.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 70.041 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E43_NEG:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351879 SCANS=30340 55.4403 59.0 57.033298 126.0 59.012501 451.0 63.600101 58.0 67.293701 59.0 69.033302 63.0 69.520401 275.0 71.012604 94.0 71.049004 145.0 72.991798 113.0 73.027802 90.0 79.175697 72.0 81.033203 158.0 81.841499 59.0 82.789299 57.0 83.048698 110.0 85.028198 127.0 87.007202 84.0 95.048897 216.0 96.777298 139.0 97.064499 788.0 99.043701 81.0 101.059303 71.0 107.032898 62.0 111.0802 162.0 112.327499 65.0 113.059402 78.0 115.038002 81.0 115.074997 670.0 118.175003 72.0 123.043503 285.0 123.079903 90.0 129.090302 81.0 129.189301 52.0 131.9897 59.0 141.054306 299.0 143.033295 155.0 152.290894 65.0 157.085602 100.0 159.065201 336.0 159.089798 83.0 185.044601 435.0 185.080902 149.0 203.036804 113.0 203.055298 999.0 203.073395 113.0 203.092194 978.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351880 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 320.1266 Da; putative annotation: N/A; putative formula: C10H20N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351880 SCANS=30341 57.033001 69.0 59.012402 170.0 69.032799 79.0 70.060699 157.0 71.012398 86.0 72.991699 182.0 73.028 338.0 75.007103 116.0 79.955803 127.0 80.963799 252.0 81.033096 70.0 83.012299 69.0 85.028099 102.0 87.007301 208.0 87.043701 76.0 95.049301 82.0 96.958603 101.0 97.028099 170.0 99.007202 152.0 99.043701 111.0 101.022903 159.0 107.048798 94.0 111.007401 128.0 113.023003 158.0 113.0597 69.0 115.038902 67.0 121.064796 70.0 123.0439 79.0 125.023201 98.0 125.059502 107.0 127.039001 130.0 133.065201 72.0 137.059402 80.0 139.0392 82.0 153.054398 80.0 163.076401 78.0 189.092102 75.0 203.1073 75.0 219.102203 70.0 229.122604 67.0 233.117996 81.0 287.131805 71.0 317.141205 74.0 319.120209 66.0 393.155792 120.0 425.183685 91.0 437.147491 90.0 469.163788 133.0 481.156586 67.0 513.154114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351881 PEPMASS=565.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 388.1537 Da; putative annotation: N/A; putative formula: C22H20N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2632 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351881 SCANS=30342 57.0336 111.0 58.560398 109.0 59.012798 299.0 71.012703 298.0 72.991798 351.0 73.028503 465.0 75.007797 246.0 80.915901 137.0 83.013 156.0 85.028503 208.0 87.007599 298.0 87.044296 159.0 95.049004 118.0 97.028297 284.0 99.0075 203.0 101.023102 259.0 107.049301 124.0 109.028603 162.0 111.043999 193.0 112.984901 306.0 113.023102 301.0 115.038597 161.0 116.927498 220.0 125.0242 147.0 125.873299 143.0 135.044296 196.0 137.059692 116.0 139.038803 223.0 147.079697 107.0 149.060394 159.0 151.0383 190.0 159.030502 109.0 159.392395 106.0 161.096298 130.0 175.0755 163.0 187.075699 129.0 201.125793 132.0 209.045593 126.0 219.125198 999.0 285.814301 120.0 303.137604 211.0 565.213989 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351882 PEPMASS=417.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 224.089 Da; putative annotation: N/A; putative formula: C8H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351882 SCANS=30343 54.788799 89.0 55.606701 82.0 55.8936 93.0 58.183102 92.0 59.013199 156.0 61.7486 92.0 62.050201 99.0 62.059101 101.0 65.495201 86.0 70.806396 92.0 72.746498 99.0 75.008202 999.0 87.008301 111.0 89.024101 159.0 90.493797 91.0 91.059601 99.0 92.644402 104.0 96.9599 131.0 101.024002 215.0 103.003502 444.0 115.003601 160.0 126.509598 117.0 128.035294 144.0 133.014404 288.0 134.859299 103.0 144.319504 108.0 148.7789 99.0 173.046005 123.0 193.028 110.0 194.087494 97.0 210.963303 114.0 217.705704 104.0 218.783493 104.0 229.003799 132.0 248.025406 102.0 278.219208 105.0 327.993591 106.0 413.496094 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351883 PEPMASS=554.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.2917 Da; putative annotation: N/A; putative formula: C16H33N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_SI_ElAB12n2_18:scan:3264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351883 SCANS=30344 57.033401 10.0 59.012699 48.0 61.5891 22.0 61.5933 14.0 71.012703 43.0 72.992104 13.0 75.007599 52.0 85.028297 145.0 87.007599 25.0 89.023102 22.0 95.012703 48.0 99.007599 81.0 103.002502 37.0 112.984299 23.0 113.0233 456.0 114.026497 39.0 115.002602 20.0 117.017998 41.0 129.018204 29.0 157.013107 19.0 175.023697 145.0 176.026993 16.0 315.268311 13.0 359.258606 85.0 360.261414 38.0 377.26889 262.0 378.272491 126.0 553.301208 174.0 554.313599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351884 PEPMASS=270.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 57.0224 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC01_Hilic_neg:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351884 SCANS=30345 61.9874 120.0 66.0326 11.0 73.041901 34.0 74.026802 103.0 83.026199 48.0 84.046402 61.0 98.065002 26.0 99.052597 159.0 102.054298 40.0 113.0345 57.0 114.056702 43.0 116.072701 215.0 122.096298 15.0 124.043297 156.0 125.036499 134.0 130.047195 121.0 130.056305 46.0 136.932602 16.0 136.942001 78.0 141.062195 32.0 141.106903 71.0 147.045898 65.0 153.061401 74.0 154.951294 75.0 155.082397 66.0 156.080093 33.0 161.058807 34.0 164.037506 34.0 165.102905 51.0 167.047104 69.0 167.117905 146.0 168.054794 86.0 169.120407 17.0 169.136703 999.0 170.093597 52.0 173.0625 17.0 175.066803 53.0 179.947205 89.0 184.110901 54.0 185.023605 217.0 186.0784 18.0 196.934006 75.0 213.122498 39.0 213.1353 58.0 227.110306 20.0 270.222198 22.0 270.241791 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351885 PEPMASS=377.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 184.0346 Da; putative annotation: N/A; putative formula: C12H8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351885 SCANS=30346 59.0126 229.0 59.013 388.0 59.0135 485.0 59.013901 360.0 59.014301 199.0 71.0131 246.0 71.013603 312.0 71.014198 234.0 72.992699 180.0 79.957298 193.0 85.028 204.0 85.028801 367.0 85.029503 501.0 85.030296 412.0 85.030998 241.0 107.047997 241.0 107.049004 458.0 107.050102 663.0 107.051102 591.0 107.0522 362.0 113.022102 357.0 113.023201 644.0 113.024399 894.0 113.025497 752.0 113.026604 450.0 113.027802 171.0 119.0494 241.0 119.050598 252.0 119.051903 169.0 121.065697 172.0 175.024994 177.0 193.034698 181.0 201.1436 349.0 201.146393 677.0 201.149094 999.0 201.151794 909.0 201.154495 562.0 201.157196 241.0 253.124695 183.0 297.103302 325.0 297.108093 582.0 297.113007 789.0 297.117798 645.0 297.122711 381.0 377.054199 318.0 377.061188 618.0 377.068115 905.0 377.075104 813.0 377.082001 501.0 377.088898 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351886 PEPMASS=511.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 334.1781 Da; putative annotation: N/A; putative formula: C19H26O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351886 SCANS=30347 57.033501 174.0 59.012798 125.0 68.994698 64.0 69.033699 134.0 71.012802 180.0 71.049202 32.0 72.992104 69.0 73.028503 414.0 75.007797 67.0 83.0131 54.0 83.049202 141.0 85.028503 369.0 87.007797 185.0 87.044403 51.0 95.012497 125.0 97.028397 203.0 97.064697 34.0 99.000504 38.0 99.007698 558.0 99.044098 337.0 101.023201 60.0 109.028503 38.0 111.007797 68.0 111.044296 74.0 112.984703 173.0 113.023399 434.0 117.0187 31.0 121.065102 48.0 123.008301 56.0 123.044403 34.0 123.080597 40.0 125.023598 35.0 129.018295 48.0 133.065094 41.0 137.059906 39.0 137.095993 30.0 139.075607 175.0 141.018494 999.0 141.031204 33.0 142.022293 72.0 149.096207 65.0 151.039505 31.0 159.029205 114.0 163.075699 34.0 175.076004 35.0 177.091797 37.0 193.086197 153.0 267.124512 151.0 333.1716 76.0 477.321198 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351887 PEPMASS=543.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085108:zzx14025:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351887 SCANS=30348 59.012901 135.0 71.012901 80.0 85.028397 13.0 89.023598 67.0 101.0233 27.0 113.023697 18.0 117.033897 126.0 118.041901 17.0 119.034103 27.0 119.049202 29.0 121.028801 171.0 123.044403 61.0 133.0289 40.0 134.036697 11.0 135.044098 29.0 145.0289 469.0 151.076096 28.0 153.0914 14.0 160.841293 29.0 161.024002 72.0 162.031693 222.0 163.039398 26.0 179.034698 21.0 327.12439 999.0 507.188995 58.0 543.150208 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351888 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351888 SCANS=30349 57.0336 166.0 59.012798 411.0 69.033501 135.0 71.012802 195.0 71.049202 117.0 72.992104 491.0 73.028397 482.0 75.007797 580.0 81.0336 146.0 83.049202 167.0 85.028503 286.0 87.007797 361.0 87.044197 132.0 95.049103 143.0 97.028503 209.0 99.007797 165.0 99.044098 200.0 101.023499 139.0 109.028503 145.0 109.065002 143.0 111.044197 225.0 113.023697 128.0 113.059998 168.0 115.039001 140.0 121.064903 160.0 123.044296 182.0 123.080399 122.0 125.060204 129.0 127.0392 167.0 137.059906 173.0 139.039093 141.0 141.054596 137.0 149.060196 166.0 151.075394 161.0 153.054794 112.0 163.075806 138.0 165.054993 110.0 165.091507 160.0 175.075806 145.0 177.091995 114.0 179.071198 173.0 179.107101 133.0 181.086197 110.0 195.066406 121.0 209.0811 112.0 219.253296 420.0 297.131805 139.0 299.114197 152.0 341.124786 166.0 373.150391 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351889 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 142.0266 Da; putative annotation: N/A; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:10232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351889 SCANS=30350 57.033199 63.0 58.135799 55.0 58.8512 57.0 59.0126 260.0 63.607399 47.0 71.012604 466.0 83.267502 61.0 85.028397 289.0 85.947601 59.0 95.012703 141.0 99.280602 57.0 101.0233 87.0 113.023102 430.0 146.959396 68.0 153.211197 48.0 159.031693 60.0 160.663605 55.0 166.337097 66.0 323.098297 999.0 323.169586 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351890 PEPMASS=1089.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 748.4411 Da; putative annotation: N/A; putative formula: C42H60N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351890 SCANS=30351 85.028503 210.0 89.0233 350.0 95.012901 182.0 97.0289 53.0 101.0233 371.0 113.023399 732.0 119.034203 59.0 124.015701 645.0 125.023598 175.0 129.529999 56.0 143.034698 117.0 146.059204 51.0 161.045197 390.0 165.2202 57.0 219.911301 280.0 411.327087 93.0 429.339386 443.0 442.060913 57.0 537.35968 506.0 555.369873 999.0 573.377991 177.0 615.38678 90.0 705.421326 123.0 717.424072 359.0 723.428894 110.0 735.432129 111.0 747.432678 67.0 867.469116 74.0 879.470276 279.0 885.484375 419.0 927.494629 199.0 1029.5448 106.0 1089.547607 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351891 PEPMASS=387.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351891 SCANS=30352 57.033501 294.0 59.012699 510.0 71.013 141.0 72.992302 157.0 73.028503 207.0 75.007797 147.0 81.033897 65.0 83.049103 99.0 85.028397 146.0 87.007797 999.0 87.013298 99.0 87.044197 149.0 89.023399 117.0 97.028503 126.0 97.065102 223.0 99.044197 245.0 101.023598 140.0 109.0653 89.0 111.044098 111.0 113.024002 55.0 113.059898 247.0 115.039398 119.0 125.024101 60.0 125.060097 200.0 127.039398 174.0 127.075203 58.0 129.018494 70.0 129.054398 94.0 137.060196 75.0 139.075302 134.0 141.054993 106.0 143.070602 274.0 153.054901 96.0 155.071304 106.0 157.050293 76.0 160.841797 97.0 162.837997 75.0 166.472397 54.0 169.088394 56.0 173.045395 82.0 183.065994 54.0 185.082397 67.0 221.433594 214.0 230.260605 58.0 299.14801 65.0 343.138489 78.0 343.179688 75.0 387.121094 115.0 387.163391 103.0 387.204712 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351892 PEPMASS=219.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 8.0272 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_0HRS_E_LIPID_117_NEG_19Apr16_Legolas_HSS-T3_A925:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351892 SCANS=30353 127.0233 568.0 161.192795 201.0 166.079803 642.0 167.085007 999.0 173.072098 268.0 193.075607 193.0 201.5616 651.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351893 PEPMASS=244.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 40.016 Da; putative annotation: N/A; putative formula: N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351893 SCANS=30354 51.4282 108.0 57.020802 135.0 70.564201 116.0 99.6063 128.0 116.070602 999.0 123.546204 122.0 128.107407 202.0 138.091705 194.0 182.081497 229.0 198.076996 801.0 226.071594 257.0 227.7276 170.0 229.687805 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351894 PEPMASS=479.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 286.1935 Da; putative annotation: N/A; putative formula: C19H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:4333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351894 SCANS=30355 55.017399 67.0 59.012501 176.0 69.033302 169.0 69.603699 333.0 71.012604 242.0 72.991798 313.0 73.770103 56.0 75.0075 214.0 78.957802 64.0 79.633797 49.0 81.4543 55.0 87.007698 111.0 96.780602 124.0 97.028702 88.0 100.082901 59.0 113.0597 57.0 115.002296 56.0 125.023201 62.0 127.002296 141.0 145.013107 185.0 145.846893 50.0 203.142899 92.0 217.158401 68.0 227.144699 109.0 257.118103 71.0 285.186096 64.0 289.180695 125.0 301.182007 202.0 315.196594 72.0 327.196991 70.0 333.168793 77.0 343.191101 318.0 345.169495 73.0 351.183197 111.0 355.233093 72.0 357.204803 108.0 371.187103 84.0 373.201813 206.0 387.217712 999.0 399.218292 183.0 417.191711 243.0 417.236389 134.0 461.225006 514.0 479.186615 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351895 PEPMASS=491.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 266.1884 Da; putative annotation: N/A; putative formula: C16H26O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351895 SCANS=30356 71.012398 171.0 72.991501 34.0 73.027901 31.0 73.039299 28.0 75.007301 429.0 78.957603 188.0 79.054001 28.0 83.012199 54.0 85.027901 168.0 87.007202 206.0 87.043701 31.0 89.022903 54.0 96.968102 64.0 98.0233 36.0 99.0075 32.0 101.023003 47.0 109.064499 31.0 111.007401 239.0 112.038696 102.0 113.022697 62.0 114.054298 41.0 123.043701 34.0 125.070503 52.0 126.903397 35.0 128.0336 37.0 129.018295 231.0 131.085403 48.0 150.017593 36.0 153.018097 39.0 167.037201 31.0 169.060593 65.0 191.143097 51.0 193.158005 33.0 196.112396 51.0 213.049805 58.0 217.159393 38.0 235.169403 106.0 258.11319 76.0 265.181213 127.0 271.141388 29.0 284.093201 35.0 302.103699 54.0 315.136993 51.0 359.122894 93.0 403.117188 141.0 404.076691 90.0 447.138214 36.0 455.250793 39.0 473.237396 288.0 491.248596 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351896 PEPMASS=184.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 51.0135 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:7850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351896 SCANS=30357 61.988201 999.0 65.013298 269.0 65.995903 68.0 66.0121 45.0 68.009598 69.0 69.011398 115.0 72.993301 47.0 73.039497 142.0 81.046799 125.0 89.014099 131.0 91.029701 27.0 94.0242 216.0 95.0326 81.0 96.013802 136.0 97.039398 55.0 98.028297 96.0 98.0392 138.0 102.006599 28.0 104.028702 85.0 115.030197 223.0 121.041 31.0 130.036804 238.0 130.049301 95.0 131.011795 32.0 138.9207 164.0 138.928802 196.0 141.020096 99.0 141.035095 99.0 143.022797 199.0 143.037201 133.0 143.047302 33.0 144.044296 183.0 156.043594 69.0 157.050903 801.0 184.141403 773.0 184.153595 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351897 PEPMASS=234.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 64.0492 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE3_LPool_Neg:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351897 SCANS=30358 52.626701 101.0 59.0135 547.0 63.047798 95.0 67.039299 103.0 85.6996 120.0 98.025002 287.0 134.062195 126.0 145.965103 348.0 149.024796 165.0 162.056396 171.0 174.114502 143.0 189.955994 372.0 190.0867 999.0 233.991104 185.0 234.043701 314.0 234.079193 887.0 234.110703 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351898 PEPMASS=489.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 296.0889 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351898 SCANS=30359 57.0331 23.0 59.012501 141.0 71.012398 190.0 72.991699 22.0 73.028 98.0 83.012497 49.0 85.028 160.0 87.007202 31.0 89.023003 116.0 91.801804 29.0 95.012299 22.0 97.027901 24.0 99.007301 40.0 101.023003 271.0 109.028297 33.0 113.023003 280.0 119.033501 40.0 121.028297 18.0 123.0438 94.0 125.023003 39.0 134.036102 36.0 135.0439 171.0 143.033905 22.0 149.0233 65.0 149.059692 21.0 150.030899 273.0 151.038803 999.0 160.015198 32.0 161.023407 29.0 161.044098 19.0 164.0466 102.0 164.083206 250.0 165.055099 46.0 165.091003 29.0 175.0392 83.0 190.026199 18.0 193.049805 145.0 193.068802 19.0 205.049805 20.0 207.101898 46.0 223.059998 27.0 235.060196 40.0 253.071304 750.0 267.087402 38.0 279.086914 24.0 281.081512 23.0 295.081512 96.0 327.108185 256.0 369.118408 26.0 489.160187 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351899 PEPMASS=180.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTOSINE (delta mass: 70.0168 Da; putative annotation: N/A; putative formula: C2H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Pooled_Urine_14_NEG:scan:3764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351899 SCANS=30360 65.997902 69.0 65.998398 66.0 66.009102 60.0 66.009598 59.0 80.024597 48.0 80.0252 65.0 80.025902 51.0 108.018898 88.0 108.019997 137.0 108.021004 138.0 108.022102 88.0 110.033302 48.0 110.034401 100.0 110.0355 154.0 110.036598 154.0 110.037697 98.0 110.038803 46.0 119.049698 47.0 119.050903 45.0 120.018898 54.0 120.020203 77.0 120.0214 66.0 135.031693 47.0 137.043503 120.0 137.044998 231.0 137.0466 339.0 137.048096 309.0 137.049606 189.0 137.051102 80.0 156.041595 58.0 156.043503 45.0 163.022293 64.0 163.0242 114.0 163.026199 150.0 163.028198 116.0 163.030197 67.0 163.038101 54.0 163.039993 71.0 163.042007 60.0 180.045395 97.0 180.047699 349.0 180.050003 679.0 180.052307 999.0 180.054596 907.0 180.0569 564.0 180.059097 243.0 180.061401 83.0 180.063705 63.0 180.065994 80.0 180.068298 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351900 PEPMASS=333.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Aminopenicillanic acid (delta mass: 118.0376 Da; putative annotation: N/A; putative formula: C3H6N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351900 SCANS=30361 22.0797 42.0 58.029598 81.0 74.010002 57.0 75.006104 80.0 78.918404 56.0 80.915802 145.0 87.058502 57.0 91.056801 44.0 94.981102 71.0 99.002098 51.0 117.033897 56.0 117.069199 53.0 119.016602 106.0 123.082298 93.0 126.904099 73.0 149.0354 90.0 154.944794 57.0 162.055298 58.0 162.296906 37.0 168.004303 56.0 192.049698 999.0 193.051407 155.0 194.040802 72.0 213.054596 47.0 214.918594 46.0 215.059494 45.0 215.110306 37.0 228.081696 57.0 231.113495 49.0 236.8853 59.0 240.030106 37.0 240.947906 50.0 255.1147 43.0 265.048706 68.0 269.189911 89.0 271.039398 58.0 287.068115 65.0 288.140289 60.0 291.102692 78.0 304.230804 57.0 306.204407 42.0 314.963715 65.0 315.845001 41.0 317.262604 50.0 331.060394 46.0 332.003815 69.0 332.115204 37.0 332.994904 56.0 333.070801 34.0 333.119385 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351901 PEPMASS=298.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.9748 Da; putative annotation: N/A; putative formula: HN3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_R:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351901 SCANS=30362 59.013 67.0 71.0131 195.0 72.9925 94.0 74.023804 13.0 79.956902 106.0 80.9646 15.0 85.028999 240.0 87.0084 16.0 89.024002 66.0 95.013199 74.0 96.959801 999.0 103.966904 10.0 113.024399 487.0 114.027702 60.0 115.003601 74.0 121.029404 432.0 121.037598 19.0 122.032799 40.0 131.035294 13.0 133.014099 82.0 135.045395 14.0 141.067093 11.0 142.625397 12.0 160.040604 41.0 167.021301 12.0 174.056107 16.0 175.025101 57.0 178.051498 59.0 184.949799 12.0 207.022095 12.0 212.002594 50.0 217.049393 15.0 218.046707 61.0 231.033707 23.0 239.997498 23.0 251.974594 104.0 297.004211 115.0 297.062103 11.0 298.006714 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351902 PEPMASS=403.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 210.1622 Da; putative annotation: N/A; putative formula: C13H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_Ga:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351902 SCANS=30363 52.220798 22.0 55.4282 21.0 57.033699 28.0 59.013 169.0 59.558701 22.0 71.013 220.0 72.9925 42.0 73.0289 48.0 74.024002 62.0 75.008102 510.0 79.956902 31.0 85.028999 347.0 86.766998 23.0 87.008598 44.0 95.013496 56.0 96.9599 103.0 99.008202 30.0 101.0243 40.0 107.050201 50.0 112.985603 46.0 113.024498 608.0 114.027802 39.0 124.007401 319.0 154.863998 23.0 157.013397 27.0 175.024307 27.0 178.518097 24.0 187.0065 214.0 193.0354 113.0 193.050995 52.0 227.129501 106.0 238.9953 38.0 359.116211 30.0 403.198395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351903 PEPMASS=857.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.7032 Da; putative annotation: N/A; putative formula: C49H90) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351903 SCANS=30364 78.958 38.0 83.013 43.0 83.636803 33.0 85.028702 70.0 87.007698 47.0 89.023697 999.0 90.026901 54.0 95.012703 55.0 101.023598 843.0 102.026802 35.0 102.665604 25.0 113.023697 424.0 119.034203 259.0 124.749298 32.0 131.034698 52.0 143.034302 79.0 149.044998 41.0 161.044907 97.0 168.042892 188.0 179.055405 59.0 261.299896 31.0 280.264801 63.0 305.029602 66.0 391.382202 35.0 632.596008 245.0 649.633301 179.0 650.605713 41.0 745.988281 36.0 797.651489 163.0 811.675598 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351904 PEPMASS=194.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 15.9769 Da; putative annotation: N/A; putative formula: O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T8_neg_2:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351904 SCANS=30365 71.450302 49.0 74.815102 71.0 82.056198 47.0 92.049301 56.0 108.044502 145.0 115.063797 53.0 131.345596 59.0 150.055099 999.0 150.0914 89.0 151.050003 112.0 152.016907 575.0 160.039505 58.0 162.884506 50.0 179.004196 905.0 179.901306 73.0 194.027298 758.0 194.0457 233.0 194.081894 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351905 PEPMASS=801.529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 622.4728 Da; putative annotation: N/A; putative formula: C37H67O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-02:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351905 SCANS=30366 54.306599 71.0 56.765202 79.0 59.0131 133.0 60.34 97.0 71.013199 190.0 73.529297 79.0 78.629204 97.0 85.028999 153.0 85.046402 98.0 89.024101 127.0 91.913002 170.0 101.0242 277.0 113.0242 180.0 114.560303 101.0 126.967598 109.0 129.753998 101.0 141.255402 101.0 159.409698 97.0 161.045898 112.0 168.485703 98.0 180.312103 114.0 251.415695 108.0 255.680603 91.0 274.665405 113.0 326.623199 103.0 329.905701 105.0 350.664001 115.0 386.207794 110.0 389.269714 999.0 390.273102 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351906 PEPMASS=880.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 701.6634 Da; putative annotation: N/A; putative formula: C42H83N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray061_MX746019_negLIPIDS_4-004:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351906 SCANS=30367 59.013901 113.0 71.013199 103.0 89.0243 256.0 92.927101 47.0 101.0243 117.0 101.055603 32.0 113.024902 67.0 119.034599 117.0 143.033997 43.0 161.045898 72.0 179.056503 72.0 279.234192 36.0 308.64859 45.0 383.351288 49.0 438.381592 44.0 438.393707 167.0 439.401093 43.0 565.966919 33.0 674.9729 41.0 682.62793 46.0 844.591187 66.0 844.608215 69.0 844.630005 44.0 844.649719 59.0 844.687988 999.0 844.736328 78.0 844.762207 37.0 845.596191 46.0 845.610596 65.0 845.646973 88.0 845.657288 89.0 845.692688 653.0 845.716919 114.0 845.730286 64.0 845.758118 54.0 846.670288 34.0 846.699097 168.0 846.726318 39.0 847.68927 57.0 847.695984 35.0 847.71637 51.0 880.564026 74.0 880.586304 83.0 880.599792 48.0 880.613586 115.0 880.66217 981.0 880.685608 287.0 880.70752 88.0 880.719177 93.0 880.746521 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351907 PEPMASS=307.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351907 SCANS=30368 51.201599 85.0 52.7836 96.0 54.246601 97.0 59.012501 276.0 63.9613 117.0 65.405502 94.0 69.944 354.0 71.012604 209.0 72.991699 185.0 74.989799 936.0 79.955704 129.0 80.963799 999.0 85.028297 165.0 87.007599 88.0 89.475098 113.0 89.901199 90.0 93.810997 101.0 97.039597 178.0 98.0233 140.0 99.0075 124.0 120.4431 91.0 125.033897 275.0 136.039795 107.0 136.990204 918.0 139.049896 269.0 225.051498 940.0 231.048996 103.0 274.881805 128.0 307.02301 463.0 307.057495 111.0 307.105011 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351908 PEPMASS=184.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 59.0347 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351908 SCANS=30369 69.034599 28.0 83.009804 151.0 83.023201 121.0 83.048103 90.0 84.007896 61.0 84.045197 61.0 95.0233 65.0 97.0382 33.0 98.059303 148.0 113.036003 211.0 122.057899 146.0 125.035797 185.0 125.0522 74.0 140.073105 999.0 184.061996 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351909 PEPMASS=801.585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 622.529 Da; putative annotation: N/A; putative formula: C38H74N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SPC-WM_n:scan:5759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351909 SCANS=30370 78.957901 37.0 83.012497 32.0 85.028503 80.0 87.007797 46.0 89.023697 999.0 90.026802 44.0 95.012901 65.0 101.023598 818.0 102.026703 71.0 113.023697 398.0 114.027 39.0 119.026199 33.0 119.034302 281.0 127.376999 30.0 131.0345 55.0 143.034302 112.0 152.994797 38.0 161.044693 106.0 179.055099 58.0 186.406006 27.0 305.018097 62.0 305.062592 106.0 311.296387 34.0 350.582214 34.0 399.204803 28.0 403.265106 42.0 404.265991 67.0 592.558228 32.0 593.572021 148.0 703.835815 39.0 715.630676 40.0 751.882629 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351910 PEPMASS=331.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maclurin (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:3987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351910 SCANS=30371 54.234901 24.0 56.955299 25.0 63.023701 52.0 65.0028 49.0 65.439201 23.0 69.408897 31.0 72.438904 21.0 83.013702 90.0 92.928902 43.0 95.013802 24.0 98.931999 23.0 99.488197 23.0 99.925697 39.0 100.178802 23.0 107.013702 171.0 109.029503 47.0 125.738197 22.0 135.942398 22.0 136.016296 114.0 138.994202 24.0 139.344299 21.0 147.009003 34.0 148.377808 22.0 150.915497 61.0 151.003494 795.0 152.011505 62.0 169.014008 65.0 171.045197 30.0 175.039902 41.0 178.998398 196.0 179.035202 29.0 183.045502 27.0 187.040405 35.0 199.0401 154.0 201.018997 42.0 215.035904 27.0 215.967697 28.0 227.0345 130.0 243.029907 159.0 255.030197 55.0 256.037994 58.0 260.578003 24.0 271.024689 999.0 272.032715 95.0 299.019806 123.0 300.02771 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351911 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 160.0379 Da; putative annotation: N/A; putative formula: C7H12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16487_NEG:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351911 SCANS=30372 85.029198 16.0 89.0243 77.0 101.024399 66.0 113.0242 63.0 119.035004 57.0 125.0242 20.0 131.035004 72.0 143.035294 31.0 159.030106 55.0 161.045807 139.0 174.956696 33.0 179.056198 80.0 221.067307 124.0 304.91449 20.0 323.098389 168.0 331.27121 12.0 485.151215 150.0 503.162109 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351912 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 175.0386 Da; putative annotation: N/A; putative formula: C8H5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-1_NEG:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351912 SCANS=30373 57.034801 19.0 59.014 10.0 71.014198 11.0 72.9935 15.0 85.0298 84.0 86.032997 25.0 99.009201 26.0 117.035301 42.0 118.038597 35.0 129.019897 51.0 130.022598 26.0 134.037903 478.0 135.041306 412.0 149.0616 88.0 150.064804 84.0 159.030502 17.0 191.057007 71.0 192.060806 45.0 193.051498 730.0 194.054901 999.0 209.067596 195.0 210.070908 144.0 268.076202 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351913 PEPMASS=363.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 170.036 Da; putative annotation: N/A; putative formula: C5H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-4-3_NEG:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351913 SCANS=30374 59.014099 828.0 71.014198 284.0 73.0299 319.0 85.029404 68.0 89.024696 364.0 100.758598 39.0 101.024803 327.0 113.025299 127.0 114.950302 109.0 119.035599 195.0 119.051102 155.0 134.754807 43.0 145.030701 308.0 146.287796 42.0 157.013107 43.0 158.940002 108.0 160.619202 43.0 161.061798 75.0 163.040604 166.0 183.103302 232.0 185.022598 117.0 187.041794 125.0 199.023102 90.0 201.113602 91.0 201.182007 40.0 202.930206 108.0 205.051102 92.0 216.578094 43.0 217.034195 105.0 227.033707 310.0 235.061905 292.0 257.044586 46.0 286.877594 44.0 287.093292 41.0 345.059998 54.0 352.133514 43.0 363.071503 151.0 363.167206 999.0 363.221588 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351914 PEPMASS=579.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 370.1621 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351914 SCANS=30375 50.742298 24.0 59.013901 999.0 65.474998 34.0 71.013901 523.0 73.029602 357.0 78.959099 328.0 86.381302 28.0 89.024498 709.0 96.969498 204.0 99.008698 277.0 100.933502 32.0 101.024399 217.0 102.492302 31.0 119.035698 49.0 121.029404 46.0 125.024803 76.0 131.0354 187.0 131.071899 62.0 149.025299 48.0 149.045807 342.0 150.032501 128.0 165.055603 222.0 166.771393 39.0 178.939194 38.0 191.056595 103.0 195.8414 40.0 209.759293 43.0 282.758911 43.0 515.824219 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351915 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 234.1259 Da; putative annotation: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301301_JF_TARA_TREC_SPE_DOM_002_Z00_PPL1_Neg:scan:2234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351915 SCANS=30376 57.0336 297.0 59.012798 510.0 71.013 222.0 72.992104 475.0 73.028503 453.0 78.918098 218.0 79.9562 565.0 80.916 197.0 80.964203 738.0 83.049202 206.0 85.028603 249.0 87.007797 418.0 87.044098 147.0 95.0494 159.0 96.9589 634.0 97.028603 172.0 97.064796 164.0 99.044296 193.0 101.0233 179.0 109.065102 182.0 111.008202 165.0 111.044502 229.0 113.023903 239.0 115.039398 161.0 121.0653 164.0 123.044502 144.0 125.060303 243.0 127.039101 164.0 127.075699 141.0 135.080994 153.0 137.060196 197.0 139.039505 162.0 139.076004 142.0 151.075607 163.0 165.091904 181.0 177.091797 151.0 177.127899 166.0 199.169693 179.0 219.139801 146.0 219.370804 235.0 219.396698 146.0 233.1185 153.0 245.154602 168.0 263.1651 141.0 295.061798 151.0 321.169891 168.0 365.202606 162.0 383.168213 153.0 427.151703 999.0 427.20871 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351916 PEPMASS=1579.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00384677-01_C42H71NO29_ (delta mass: 527.2185 Da; putative annotation: N/A; putative formula: C27H34N3O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_RA2_01_8464:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351916 SCANS=30377 87.008499 336.0 89.013397 80.0 95.009499 67.0 100.037598 70.0 101.024498 146.0 113.024597 82.0 114.384499 73.0 115.041801 80.0 139.039505 54.0 141.055099 102.0 143.033997 348.0 161.045395 171.0 162.056305 130.0 178.100601 75.0 179.052094 70.0 206.080307 76.0 212.096893 56.0 216.096603 272.0 221.079498 105.0 242.098694 88.0 245.104004 170.0 261.121887 81.0 302.117493 55.0 308.108704 57.0 320.133698 176.0 325.998199 60.0 344.127014 117.0 362.146515 999.0 363.135895 103.0 382.452698 73.0 384.120209 65.0 386.13089 70.0 489.210114 56.0 506.230499 297.0 566.252625 119.0 608.253174 213.0 609.280396 123.0 650.267822 221.0 668.238403 116.0 668.308228 97.0 728.293884 192.0 728.343872 136.0 729.359314 61.0 752.33667 58.0 770.307922 227.0 812.321228 96.0 890.351196 203.0 891.361511 102.0 932.351013 137.0 1052.405762 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351917 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 360.1211 Da; putative annotation: N/A; putative formula: C19H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351917 SCANS=30378 57.0336 197.0 59.012901 569.0 71.012802 299.0 72.992203 710.0 73.028503 813.0 75.007599 624.0 81.033699 182.0 83.012802 273.0 83.048897 209.0 85.028297 435.0 87.007797 392.0 95.0495 188.0 97.028397 355.0 97.065002 170.0 99.007797 330.0 99.044197 277.0 101.023102 297.0 109.0289 268.0 109.0653 198.0 111.007896 198.0 111.044403 235.0 112.9842 166.0 113.023598 268.0 115.038597 258.0 115.919899 277.0 116.927399 482.0 121.064499 244.0 123.044098 297.0 125.023499 258.0 125.0606 206.0 125.8722 190.0 127.0392 185.0 131.034698 170.0 135.044495 172.0 137.060196 363.0 138.054993 175.0 147.850204 175.0 149.022903 165.0 149.061295 206.0 161.059402 190.0 163.075394 227.0 169.050201 226.0 189.089905 235.0 219.104004 167.0 220.880203 857.0 269.117493 208.0 303.162109 165.0 359.116302 167.0 461.181702 158.0 537.193176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351918 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacrylic acid (delta mass: 85.0404 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-rf:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351918 SCANS=30379 41.996101 67.0 53.0369 67.0 59.0065 78.0 59.137199 67.0 61.987202 78.0 71.041496 78.0 72.992599 78.0 80.047401 78.0 83.047501 67.0 85.057503 155.0 87.045601 78.0 92.997299 78.0 106.035896 233.0 107.052803 67.0 110.032402 67.0 111.035599 67.0 113.015503 67.0 115.070099 67.0 118.997101 67.0 120.052696 233.0 121.038696 155.0 123.038399 67.0 124.042801 67.0 125.024597 67.0 126.037102 67.0 126.944298 67.0 127.074203 67.0 129.047897 67.0 130.086105 67.0 133.019806 78.0 135.0439 78.0 149.004807 78.0 155.108093 78.0 168.052002 155.0 171.084503 78.0 173.116196 78.0 174.0383 78.0 183.055405 78.0 185.095596 78.0 193.125397 78.0 195.014694 78.0 197.088806 78.0 201.030701 78.0 212.018906 78.0 225.094498 311.0 226.054901 78.0 227.106293 999.0 228.007294 78.0 253.141006 78.0 271.192596 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351919 PEPMASS=513.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 350.122 Da; putative annotation: N/A; putative formula: C15H26O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351919 SCANS=30380 59.013 437.0 71.0131 609.0 72.992401 265.0 73.028503 345.0 75.007797 999.0 78.3871 129.0 81.034103 167.0 83.012802 192.0 84.416702 117.0 85.028801 848.0 85.321297 108.0 87.007896 422.0 89.023598 344.0 95.012703 122.0 95.049301 116.0 96.9589 166.0 97.028503 268.0 99.007599 299.0 99.044296 319.0 101.0233 530.0 109.028603 156.0 111.044403 137.0 113.023499 695.0 113.730598 122.0 125.023201 133.0 127.0392 199.0 131.033798 135.0 139.039093 198.0 145.0513 126.0 150.408401 117.0 157.049606 178.0 163.8638 107.0 168.014603 115.0 177.054703 113.0 177.076294 145.0 220.753403 457.0 220.780701 227.0 313.151215 133.0 334.754791 116.0 370.508514 171.0 391.130096 115.0 414.246094 116.0 421.378601 139.0 502.494385 115.0 513.180786 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351920 PEPMASS=762.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 38:5 (delta mass: 179.0356 Da; putative annotation: N/A; putative formula: C6H14NO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:6771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351920 SCANS=30381 59.012798 26.0 78.958 40.0 140.011505 83.0 152.995697 80.0 196.037994 59.0 205.196198 27.0 253.218307 15.0 255.2332 76.0 256.236786 41.0 259.243286 108.0 279.232513 657.0 281.247986 18.0 303.232605 999.0 437.26709 15.0 476.27829 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351921 PEPMASS=408.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 71.0525 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:13816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351921 SCANS=30382 59.872601 85.0 60.827999 92.0 61.1199 91.0 61.512699 94.0 62.352402 96.0 65.794899 100.0 67.0681 107.0 69.194298 103.0 69.4757 102.0 71.392998 98.0 76.558098 111.0 78.471298 99.0 88.060699 119.0 91.913696 278.0 99.925598 999.0 100.925797 114.0 115.9207 328.0 116.928497 641.0 117.455002 107.0 122.667 104.0 173.822006 123.0 279.23349 206.0 395.86911 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351922 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 328.1677 Da; putative annotation: N/A; putative formula: C15H21N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ57_neg_1:scan:2277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351922 SCANS=30383 57.033501 253.0 59.012798 660.0 69.0336 125.0 71.012604 170.0 71.049103 169.0 72.991997 352.0 73.028397 201.0 79.956398 226.0 80.964401 207.0 83.049004 137.0 85.028503 200.0 87.007599 242.0 87.044403 188.0 96.959 359.0 97.028397 145.0 99.0439 116.0 107.0494 113.0 109.064301 150.0 111.044296 152.0 113.023804 150.0 116.927299 216.0 121.064697 140.0 123.043701 112.0 123.080704 212.0 125.059601 148.0 126.904198 742.0 135.080902 110.0 137.060303 136.0 139.075699 151.0 147.0802 135.0 149.095596 140.0 151.075607 123.0 155.070801 105.0 159.079407 103.0 161.2677 110.0 179.107697 109.0 218.237793 847.0 241.1586 138.0 243.139206 135.0 283.205292 106.0 303.141693 138.0 327.157715 118.0 345.207092 122.0 389.192505 143.0 389.241302 127.0 433.178589 119.0 459.199005 146.0 477.209198 173.0 503.189514 156.0 521.206726 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351923 PEPMASS=202.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 24.0215 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351923 SCANS=30384 81.044403 36.0 82.039398 106.0 83.023804 45.0 91.028603 55.0 92.012398 25.0 92.023804 43.0 93.044296 53.0 95.023598 28.0 100.075203 34.0 105.044197 62.0 106.039597 144.0 107.023399 53.0 107.034897 71.0 107.059998 32.0 109.0392 25.0 116.024101 33.0 118.039597 47.0 119.023804 56.0 119.047798 38.0 120.055397 28.0 121.039703 27.0 121.050301 72.0 124.050003 44.0 128.070694 32.0 130.085907 477.0 132.029404 36.0 132.055099 152.0 133.038193 714.0 133.050293 91.0 134.024399 31.0 134.034897 102.0 134.045593 999.0 136.050705 24.0 145.050507 30.0 147.066193 61.0 148.050095 125.0 157.051193 49.0 158.046997 26.0 158.060196 48.0 159.054398 36.0 159.066498 55.0 160.0504 69.0 161.045303 28.0 161.081696 27.0 162.053207 50.0 175.061295 265.0 175.097702 38.0 202.049301 40.0 202.073395 81.0 202.1091 543.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351924 PEPMASS=863.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 712.4411 Da; putative annotation: N/A; putative formula: C39H60N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:13706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351924 SCANS=30385 51.192001 69.0 52.276699 69.0 56.581799 68.0 59.0117 89.0 59.012901 461.0 60.468102 80.0 70.522797 71.0 71.0131 176.0 72.312202 80.0 86.710503 79.0 89.024002 296.0 91.810699 87.0 91.913902 110.0 101.024101 294.0 102.9067 78.0 108.2257 80.0 113.024399 152.0 118.546303 96.0 130.298294 78.0 130.401199 83.0 132.029099 82.0 133.049896 89.0 143.250305 88.0 148.948807 95.0 165.128403 302.0 171.869507 96.0 183.138702 986.0 184.142105 98.0 228.1315 105.0 232.792206 98.0 242.909698 91.0 252.548706 104.0 255.232697 999.0 256.236908 112.0 263.564301 81.0 277.668091 98.0 319.984894 98.0 348.040588 87.0 528.731018 98.0 549.069275 108.0 570.904602 103.0 622.148926 89.0 647.552612 95.0 652.95282 91.0 736.861694 91.0 814.543884 104.0 819.351624 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351925 PEPMASS=413.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 220.1796 Da; putative annotation: N/A; putative formula: C11H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:9670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351925 SCANS=30386 51.725601 18.0 57.0331 26.0 59.012402 999.0 71.012199 196.0 71.048302 26.0 71.778397 22.0 72.991699 25.0 73.027802 84.0 75.007103 61.0 78.957199 21.0 85.027901 205.0 89.022697 130.0 92.482697 23.0 94.367203 20.0 95.0121 53.0 95.096603 19.0 99.006798 69.0 100.910202 22.0 101.0224 75.0 101.059097 215.0 106.204201 22.0 109.973602 22.0 111.748497 18.0 113.022598 341.0 113.058601 63.0 115.074898 131.0 127.074402 92.0 139.074005 61.0 141.015106 48.0 143.069305 42.0 157.0849 74.0 167.031204 39.0 175.022797 69.0 205.106201 207.0 207.173599 21.0 221.853195 39.0 221.873703 25.0 237.148102 146.0 249.108505 32.0 302.015686 21.0 313.967102 20.0 331.180298 47.0 353.194397 399.0 354.198212 27.0 372.986206 30.0 377.653503 24.0 392.989014 24.0 412.982513 56.0 413.234589 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351926 PEPMASS=529.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.1947 Da; putative annotation: N/A; putative formula: C14H26N8OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_180NEG:scan:5312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351926 SCANS=30387 50.985401 46.0 52.0867 47.0 53.802399 42.0 62.433601 42.0 71.014 68.0 78.420601 42.0 80.368103 48.0 85.0299 175.0 95.014297 105.0 95.045898 43.0 96.0177 48.0 97.0765 41.0 99.009201 103.0 107.914398 39.0 108.157204 43.0 113.0252 551.0 114.028198 124.0 114.555801 44.0 115.003998 44.0 137.765396 57.0 144.541107 48.0 145.394196 46.0 173.473801 112.0 175.025894 109.0 195.041 52.0 201.012604 44.0 204.264206 42.0 238.350494 45.0 256.8461 43.0 260.14389 51.0 261.147614 51.0 275.168213 102.0 276.170502 61.0 277.173004 114.0 286.195312 82.0 287.093903 44.0 320.162201 50.0 321.163696 99.0 351.184814 69.0 353.174103 89.0 353.237213 67.0 410.427704 45.0 449.314301 56.0 529.220398 999.0 529.267822 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351927 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML01167 Epinephrine (delta mass: 41.0001 Da; putative annotation: N/A; putative formula: H-1N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D160_NEG:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351927 SCANS=30388 66.352402 119.0 82.7789 155.0 93.5746 122.0 101.023804 203.0 141.016098 188.0 159.855698 126.0 163.060806 999.0 164.066299 108.0 175.305893 120.0 177.964005 111.0 182.693497 110.0 205.146896 128.0 214.138596 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351928 PEPMASS=335.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-His (delta mass: 68.0632 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:52_b1t4_double_KO:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351928 SCANS=30389 59.012798 15.0 64.294899 13.0 81.044998 40.0 93.044899 67.0 110.071404 999.0 115.429802 13.0 136.050903 88.0 137.035202 45.0 137.694199 14.0 139.087097 13.0 145.097107 28.0 154.061798 94.0 169.0979 29.0 189.066895 44.0 195.149399 16.0 197.166 75.0 245.089294 13.0 249.135406 54.0 289.079712 14.0 291.219299 705.0 292.168304 23.0 296.318512 13.0 335.2099 273.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351929 PEPMASS=158.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 27.917 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060139:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351929 SCANS=30390 114.419403 148.0 115.054298 999.0 116.053101 187.0 126.977203 10.0 131.057602 81.0 131.970001 22.0 139.964005 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351930 PEPMASS=401.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 73.0186 Da; putative annotation: N/A; putative formula: CH4N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1102M_20210402_9wk_FBG:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351930 SCANS=30391 57.275501 85.0 57.833698 96.0 59.012699 215.0 61.0042 94.0 68.291702 102.0 71.012703 119.0 71.251404 85.0 78.250999 90.0 80.622803 89.0 83.7332 82.0 85.003403 96.0 85.028297 308.0 90.018997 86.0 99.007599 200.0 103.694199 94.0 104.209198 118.0 105.009804 100.0 106.271896 103.0 110.764099 86.0 112.096603 109.0 113.023201 891.0 115.002602 105.0 117.642197 102.0 123.736198 90.0 125.137001 91.0 136.0569 98.0 144.503601 91.0 153.654495 116.0 175.023895 139.0 191.0439 86.0 202.133102 101.0 204.873093 107.0 210.067993 139.0 214.425797 468.0 214.432404 846.0 214.789398 93.0 225.091202 999.0 236.991394 157.0 237.123703 143.0 239.156403 97.0 283.47879 94.0 301.169006 89.0 303.999786 371.0 348.203796 91.0 359.874908 99.0 366.790588 96.0 380.42511 105.0 401.123688 169.0 401.162903 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351931 PEPMASS=573.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 380.1678 Da; putative annotation: N/A; putative formula: C14H24N10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ58_neg_1:scan:4512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351931 SCANS=30392 52.831001 94.0 59.012798 288.0 62.083 107.0 70.265602 97.0 71.012901 363.0 72.992104 336.0 74.806602 102.0 75.007698 408.0 78.917801 138.0 85.028297 318.0 87.007698 221.0 89.023201 138.0 89.873802 94.0 96.959099 354.0 113.023499 440.0 117.018097 142.0 126.904297 891.0 127.921799 120.0 193.035202 132.0 218.310501 999.0 243.852402 107.0 299.685699 96.0 303.146515 162.0 342.981598 113.0 350.662598 105.0 573.204285 362.0 573.2948 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351932 PEPMASS=720.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 541.3257 Da; putative annotation: N/A; putative formula: C39H44NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351932 SCANS=30393 50.245602 59.0 53.974899 67.0 59.0131 284.0 61.551399 70.0 61.5905 69.0 64.375198 72.0 71.013298 223.0 75.637802 90.0 89.024002 313.0 90.878403 75.0 101.024399 290.0 113.024399 160.0 125.024803 165.0 136.844803 86.0 156.764099 85.0 161.044693 82.0 199.263107 88.0 235.083298 125.0 260.7901 115.0 279.233612 999.0 281.558014 101.0 318.047485 93.0 397.135406 368.0 415.146606 153.0 456.802307 92.0 633.216187 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351933 PEPMASS=330.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Fenpiclonil (delta mass: 95.9944 Da; putative annotation: N/A; putative formula: C3N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CBQ_CCP:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351933 SCANS=30394 72.825699 41.0 79.464699 39.0 196.9814 55.0 200.011093 129.0 207.993301 119.0 216.0056 80.0 218.984604 63.0 219.065201 47.0 223.0159 82.0 233.970993 67.0 234.980499 114.0 235.988403 63.0 244.001694 303.0 249.966293 92.0 251.983505 134.0 259.025696 95.0 261.965515 80.0 262.975586 371.0 263.983093 320.0 264.990997 209.0 267.006012 156.0 277.961792 177.0 279.983185 206.0 295.002014 999.0 295.03891 60.0 302.963013 58.0 303.172791 103.0 310.728394 41.0 330.96759 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351934 PEPMASS=180.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 17.8388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Hippocampus_10_HILICneg:scan:9626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351934 SCANS=30395 44.998299 173.0 58.820301 43.0 59.014 418.0 66.406097 50.0 71.014198 215.0 73.029999 98.0 80.917297 67.0 89.024597 330.0 92.919998 282.0 95.304604 63.0 99.887398 54.0 101.024399 295.0 112.986 250.0 119.035301 76.0 122.3666 45.0 136.910599 199.0 163.064499 69.0 180.813095 519.0 180.838806 104.0 180.990494 177.0 181.014801 50.0 181.072098 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351935 PEPMASS=477.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 136.0518 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351935 SCANS=30396 55.017601 43.0 57.033298 50.0 59.012501 165.0 64.284203 44.0 70.530403 92.0 70.534203 85.0 71.012497 365.0 73.028 38.0 85.028198 337.0 89.023102 175.0 95.012604 195.0 95.048897 44.0 101.023102 80.0 105.032997 56.0 108.020203 119.0 109.028099 156.0 113.023003 839.0 122.035896 151.0 123.043701 698.0 135.0439 95.0 150.030807 356.0 151.002396 43.0 151.038803 999.0 161.044098 235.0 284.433289 43.0 315.108307 140.0 367.124207 60.0 440.435303 42.0 443.227692 45.0 459.151398 646.0 477.174408 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351936 PEPMASS=422.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 243.0745 Da; putative annotation: N/A; putative formula: C10H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351936 SCANS=30397 59.012501 323.0 60.428001 119.0 71.012497 731.0 73.028099 168.0 74.382401 101.0 75.007301 556.0 85.027901 883.0 89.023003 188.0 101.023102 165.0 111.869202 148.0 113.022903 999.0 134.272003 120.0 150.498795 131.0 156.083099 130.0 161.045197 184.0 170.805801 134.0 196.6129 125.0 226.449097 144.0 264.849915 141.0 285.448395 149.0 295.348389 246.0 422.1297 866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351937 PEPMASS=305.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351937 SCANS=30398 53.871101 52.0 57.033401 82.0 59.013 267.0 63.3591 50.0 69.0336 81.0 71.012802 240.0 71.049004 60.0 72.991997 313.0 73.028603 271.0 75.007599 165.0 81.033501 78.0 81.052498 56.0 83.012901 119.0 83.049202 113.0 85.028503 201.0 87.0075 174.0 87.0438 92.0 89.023499 84.0 89.860703 52.0 95.049004 110.0 97.019302 46.0 97.028297 142.0 99.007797 85.0 99.0438 158.0 101.023399 136.0 107.049103 61.0 109.028503 73.0 111.043999 127.0 113.023598 270.0 113.059898 90.0 115.038902 149.0 123.0448 100.0 125.059898 101.0 127.038803 60.0 129.055695 58.0 131.034195 107.0 139.039307 64.0 141.055099 102.0 147.512604 60.0 151.075699 63.0 159.492798 64.0 172.537796 57.0 173.932495 53.0 222.012894 229.0 229.073196 56.0 261.125305 201.0 287.110413 172.0 305.084412 168.0 305.121704 999.0 305.162689 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351938 PEPMASS=314.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 77.0344 Da; putative annotation: N/A; putative formula: C4H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351938 SCANS=30399 54.058701 48.0 64.444 56.0 65.319901 51.0 71.012497 154.0 78.398903 56.0 79.597702 53.0 85.028 88.0 91.7976 115.0 91.802902 129.0 94.027901 94.0 101.023102 99.0 109.028 145.0 113.022697 72.0 116.049004 65.0 135.0439 576.0 136.047104 542.0 138.018402 89.0 147.754196 56.0 149.022507 79.0 150.030701 122.0 151.039093 617.0 152.042099 588.0 165.285706 56.0 194.052704 144.0 209.5009 56.0 220.0009 60.0 253.072693 323.0 254.075104 999.0 314.096313 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351939 PEPMASS=176.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 23.0265 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C2_Hilic_neg:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351939 SCANS=30400 61.987499 999.0 63.994099 93.0 64.005798 193.0 64.019302 62.0 65.014099 598.0 65.996201 282.0 66.009399 188.0 67.030197 182.0 68.0159 175.0 69.007599 160.0 81.043198 182.0 82.038902 157.0 89.013802 127.0 91.028702 193.0 92.024002 287.0 93.0112 37.0 94.026901 159.0 95.033699 198.0 96.018303 170.0 105.0438 178.0 106.001801 79.0 106.041603 308.0 107.028397 60.0 107.034798 130.0 108.022797 60.0 117.0168 63.0 119.027901 168.0 120.044098 148.0 121.036903 117.0 121.052299 127.0 122.024803 213.0 129.031097 175.0 133.025604 111.0 133.050903 178.0 133.062103 67.0 134.036697 436.0 134.053802 391.0 135.0159 157.0 135.029099 78.0 135.043701 67.0 136.025299 113.0 137.936401 45.0 139.930603 160.0 139.9384 46.0 148.043793 47.0 149.029404 94.0 149.041702 82.0 149.050705 47.0 149.059402 71.0 158.042206 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351940 PEPMASS=674.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 481.449 Da; putative annotation: N/A; putative formula: C30H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep2:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351940 SCANS=30401 57.0336 25.0 57.467098 12.0 59.012798 108.0 61.228699 12.0 62.450001 15.0 64.107903 13.0 65.643402 12.0 67.637199 12.0 71.012901 254.0 72.992104 50.0 74.942101 35.0 75.007797 74.0 80.237198 12.0 81.925903 13.0 85.028603 185.0 87.007896 99.0 89.023499 93.0 95.013199 16.0 99.007797 32.0 101.023697 15.0 103.0028 20.0 113.019302 22.0 113.023697 427.0 115.0028 17.0 117.018402 13.0 124.616203 13.0 131.034195 22.0 146.294907 12.0 157.013702 19.0 157.711105 12.0 169.158997 35.0 175.024506 33.0 177.311401 13.0 193.035004 15.0 197.033905 13.0 217.478394 33.0 217.491592 69.0 272.063507 12.0 282.280914 13.0 303.367401 99.0 352.940186 14.0 375.800598 12.0 480.440796 25.0 485.0495 14.0 498.452789 84.0 589.187073 13.0 597.91272 14.0 648.434021 13.0 656.476685 28.0 674.484924 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351941 PEPMASS=319.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0425 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351941 SCANS=30402 57.951 141.0 59.012402 525.0 71.012398 450.0 73.028099 178.0 80.694504 164.0 85.028099 999.0 87.007401 237.0 89.023003 250.0 91.2537 141.0 95.012497 220.0 98.0774 141.0 99.007004 236.0 113.022903 459.0 135.224396 167.0 143.033798 193.0 181.035797 178.0 215.887604 187.0 314.366699 196.0 319.0672 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351942 PEPMASS=256.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 79.9305 Da; putative annotation: N/A; putative formula: HO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_18_Col_Amb_1h_5ul_ddms2:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351942 SCANS=30403 55.1357 53.0 57.0336 147.0 59.012798 118.0 59.5723 57.0 61.9874 142.0 67.017998 67.0 68.110901 52.0 71.011497 69.0 71.012901 999.0 72.056999 71.0 72.992104 191.0 73.028603 120.0 82.9086 59.0 83.012802 102.0 87.007896 106.0 93.0336 166.0 96.942802 58.0 99.007896 979.0 101.140099 58.0 111.007797 88.0 111.044296 60.0 112.987198 96.0 113.8853 63.0 115.014801 60.0 118.699203 57.0 124.3666 53.0 129.018494 106.0 151.492493 58.0 152.916901 104.0 152.958694 101.0 170.969604 86.0 171.831696 54.0 173.044907 179.0 176.956497 55.0 211.715607 71.0 219.473297 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351943 PEPMASS=609.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.2573 Da; putative annotation: N/A; putative formula: C23H42O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351943 SCANS=30404 59.012402 169.0 64.847397 107.0 68.404099 218.0 68.407799 223.0 71.012398 338.0 89.023102 228.0 101.022903 250.0 113.023102 166.0 119.033997 237.0 120.814697 115.0 161.045105 157.0 253.092896 574.0 327.217102 999.0 374.61441 123.0 459.176514 119.0 526.274414 139.0 563.30658 568.0 582.328796 126.0 609.351624 457.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351944 PEPMASS=531.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 188.1179 Da; putative annotation: N/A; putative formula: C9H12N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351944 SCANS=30405 59.012501 210.0 60.173199 24.0 68.614098 76.0 71.012703 127.0 71.493797 30.0 84.960098 24.0 87.198898 26.0 89.023102 185.0 89.316299 28.0 101.023003 178.0 103.0392 30.0 113.022797 45.0 119.033699 38.0 127.038399 30.0 131.034302 28.0 145.049194 48.0 152.082901 85.0 163.059998 81.0 205.070999 731.0 205.122192 179.0 247.081497 44.0 250.026794 23.0 315.045502 29.0 439.510406 27.0 531.245117 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351945 PEPMASS=350.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 185.0838 Da; putative annotation: N/A; putative formula: C12H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351945 SCANS=30406 59.012798 999.0 59.0159 78.0 60.0784 58.0 61.047798 68.0 71.012901 217.0 72.992203 83.0 73.486702 73.0 76.435097 58.0 79.809998 69.0 87.007797 146.0 89.023499 338.0 101.023804 164.0 119.0327 63.0 128.034103 563.0 133.194 64.0 140.034805 202.0 142.050003 104.0 146.044693 73.0 154.062302 111.0 159.867798 60.0 187.108704 179.0 188.055496 315.0 188.094101 110.0 188.112106 328.0 202.087997 84.0 220.509003 219.0 230.083496 98.0 259.130188 87.0 260.093201 687.0 260.131287 300.0 306.196289 126.0 350.109894 259.0 350.184998 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351946 PEPMASS=311.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE 6-PHOSPHATE (delta mass: 52.0203 Da; putative annotation: N/A; putative formula: CN4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096849_n:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351946 SCANS=30407 59.012299 308.0 62.062901 68.0 69.032898 119.0 72.991699 131.0 75.007301 72.0 77.536102 74.0 78.957298 113.0 79.443199 64.0 80.963898 142.0 82.025803 66.0 85.027901 114.0 96.958702 999.0 96.968201 180.0 98.270203 75.0 109.360603 85.0 111.007103 107.0 111.043503 116.0 112.984802 99.0 113.023003 283.0 126.171898 81.0 139.9608 78.0 146.960403 275.0 151.038803 133.0 152.916397 104.0 153.018997 98.0 174.955597 596.0 175.096695 882.0 177.054794 90.0 179.033493 104.0 180.911896 187.0 191.001495 493.0 191.019196 191.0 191.091904 201.0 242.983597 131.0 243.084595 229.0 251.021896 174.0 254.880997 140.0 268.455994 79.0 277.699585 88.0 282.877014 194.0 300.129395 78.0 303.059296 80.0 310.872498 93.0 311.042786 336.0 311.080292 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351947 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 94.0881 Da; putative annotation: N/A; putative formula: C6H10N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F6:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351947 SCANS=30408 57.033798 37.0 59.013199 165.0 71.013397 45.0 73.028999 53.0 83.049896 56.0 85.0289 75.0 87.0084 45.0 97.065598 41.0 99.044998 59.0 101.024101 38.0 111.081497 88.0 113.060799 41.0 113.097 60.0 115.076302 96.0 121.029602 999.0 123.081398 44.0 125.097298 532.0 129.092407 65.0 137.098099 58.0 141.092499 72.0 155.107605 77.0 157.087402 59.0 169.087097 45.0 169.124298 39.0 171.1026 172.0 173.081497 37.0 181.066193 412.0 185.082199 64.0 185.118393 292.0 187.097702 664.0 194.198593 37.0 197.118607 114.0 199.077499 51.0 199.097305 85.0 201.113403 61.0 207.103195 48.0 213.1138 87.0 215.129501 74.0 217.107498 46.0 225.055405 295.0 225.1138 117.0 229.1091 123.0 241.108307 48.0 243.123993 150.0 327.087189 68.0 339.180115 54.0 342.114014 63.0 357.101013 150.0 357.168396 636.0 357.229492 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351948 PEPMASS=171.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 10.0158 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_PPLblank_Neg_MS2:scan:3925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351948 SCANS=30409 55.082802 63.0 57.4044 66.0 62.519199 61.0 63.637699 62.0 64.006401 150.0 65.012398 75.0 65.014099 999.0 65.998199 60.0 66.0093 446.0 68.254997 68.0 70.502701 60.0 78.102303 64.0 86.020699 79.0 89.014 296.0 90.009102 534.0 91.012604 159.0 91.029404 78.0 105.045097 128.0 106.040497 132.0 116.024696 119.0 117.020203 125.0 123.050598 63.0 129.033005 95.0 129.045303 247.0 130.040497 305.0 131.035995 91.0 135.211197 66.0 143.035706 131.0 144.019699 90.0 144.031204 147.0 144.038605 119.0 144.056107 368.0 146.410599 78.0 146.416901 145.0 146.423599 240.0 146.430603 271.0 146.438095 334.0 146.445099 228.0 146.451797 137.0 146.458405 87.0 161.981506 71.0 167.374603 62.0 171.0672 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351949 PEPMASS=215.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 61.9998 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351949 SCANS=30410 71.012199 322.0 72.9916 93.0 75.007401 122.0 79.017601 74.0 81.032898 448.0 83.012299 441.0 83.048897 140.0 85.027901 411.0 87.044197 77.0 95.012497 134.0 97.027901 875.0 99.007202 685.0 99.0439 137.0 107.628502 54.0 109.027802 282.0 111.007797 229.0 113.022697 445.0 123.007401 65.0 124.987099 145.0 125.022903 999.0 127.002296 108.0 127.038696 88.0 129.0186 66.0 139.003006 178.0 141.018402 472.0 142.997803 218.0 143.034195 73.0 153.018799 175.0 156.977203 213.0 169.013 798.0 171.028702 124.0 177.460693 58.0 185.008804 313.0 185.024597 82.0 214.983994 82.0 215.018494 252.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351950 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 129.0572 Da; putative annotation: N/A; putative formula: C3H8N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:RF7-07232018-3:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351950 SCANS=30411 58.034302 139.0 71.214302 139.0 72.044701 139.0 74.026802 139.0 86.019203 139.0 87.059303 139.0 88.930397 139.0 98.740196 139.0 99.053299 278.0 99.9235 139.0 101.082603 139.0 103.145302 139.0 108.058502 139.0 110.0532 139.0 126.878197 139.0 127.1726 139.0 127.626701 139.0 128.036896 278.0 128.878494 139.0 129.045197 139.0 132.106903 139.0 135.055206 139.0 135.837204 139.0 136.917099 139.0 139.046204 139.0 141.047699 139.0 141.977997 139.0 143.049805 999.0 145.062698 139.0 146.050598 139.0 166.068893 139.0 166.946899 139.0 168.9888 139.0 171.037506 139.0 179.042007 139.0 181.067001 139.0 181.789505 139.0 184.113297 139.0 186.887802 139.0 192.084 139.0 193.069397 139.0 197.048004 139.0 198.203094 139.0 210.084106 278.0 214.874496 139.0 215.0298 139.0 242.895294 139.0 254.0746 139.0 262.738586 139.0 272.094696 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351951 PEPMASS=383.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 206.1312 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:R1_neg_2:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351951 SCANS=30412 57.033699 136.0 59.012798 999.0 71.012901 140.0 72.992104 226.0 73.028503 200.0 75.007896 108.0 78.917801 222.0 79.956299 242.0 80.916199 117.0 80.964302 226.0 83.0495 127.0 85.028801 127.0 87.007896 225.0 87.044296 108.0 95.049698 95.0 96.959297 178.0 97.028801 92.0 99.044296 175.0 101.023804 74.0 107.049202 69.0 109.065201 121.0 111.044403 185.0 113.060204 102.0 115.039299 142.0 121.064903 70.0 123.044296 118.0 125.023804 70.0 125.060303 128.0 129.055695 74.0 137.060303 162.0 139.075806 94.0 149.060699 69.0 149.097 97.0 151.075806 134.0 155.070602 67.0 163.076401 74.0 167.071304 78.0 177.092194 93.0 179.070602 75.0 193.087601 73.0 205.123596 106.0 218.863693 216.0 259.133209 70.0 263.06189 82.0 323.079895 159.0 339.143097 77.0 383.092407 171.0 383.133301 243.0 383.175293 241.0 383.212494 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351952 PEPMASS=858.703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.6464 Da; putative annotation: N/A; putative formula: C47H85NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SPC-WM_n:scan:7214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351952 SCANS=30413 85.028297 49.0 87.007797 48.0 89.018898 32.0 89.023598 999.0 95.012802 49.0 101.023598 841.0 101.030998 54.0 113.023499 481.0 119.033897 247.0 131.034393 63.0 143.034103 122.0 161.044998 114.0 168.042999 68.0 179.055298 58.0 305.0448 128.0 367.358704 66.0 392.394409 51.0 650.64093 194.0 798.647705 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351953 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351953 SCANS=30414 56.513 96.0 59.439899 102.0 143.048798 155.0 173.535004 357.0 173.554199 215.0 185.060196 189.0 209.059799 170.0 227.070297 408.0 229.458893 87.0 253.049698 999.0 271.059998 472.0 271.1539 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351954 PEPMASS=702.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 509.48 Da; putative annotation: N/A; putative formula: C32H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:3815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351954 SCANS=30415 51.385899 17.0 59.012699 68.0 71.012802 252.0 72.992104 60.0 75.007896 77.0 78.056999 35.0 78.0588 20.0 82.172401 16.0 85.028503 226.0 86.392303 21.0 87.007797 88.0 89.0233 81.0 99.008102 40.0 103.002899 20.0 113.023697 389.0 115.836304 18.0 117.018402 32.0 131.033798 30.0 131.756607 17.0 144.191605 17.0 173.507797 16.0 175.0242 39.0 177.845795 20.0 190.9216 18.0 193.034805 21.0 197.190796 20.0 207.639404 16.0 263.302795 19.0 282.278412 23.0 303.367615 42.0 317.949585 19.0 352.953796 18.0 443.642792 18.0 451.309814 21.0 497.952698 19.0 508.470886 25.0 526.481995 86.0 556.492126 19.0 642.508118 19.0 702.516296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351955 PEPMASS=441.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 100.0309 Da; putative annotation: N/A; putative formula: C8H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:3620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351955 SCANS=30416 55.624298 12.0 58.005299 23.0 59.013199 186.0 71.013298 223.0 72.992599 45.0 83.013397 19.0 83.049797 40.0 85.029099 43.0 87.008301 17.0 89.024101 176.0 93.033997 25.0 95.013702 27.0 99.009102 12.0 101.024399 134.0 111.044998 38.0 113.024498 83.0 115.040001 66.0 117.0345 106.0 119.036301 58.0 119.050102 412.0 121.029198 42.0 123.044998 19.0 129.055496 28.0 131.050003 11.0 132.0578 41.0 133.050507 29.0 133.065903 166.0 135.044907 13.0 145.029495 499.0 147.045303 13.0 149.060303 11.0 159.044998 19.0 161.060806 355.0 162.032898 12.0 163.0401 296.0 173.045395 83.0 177.055603 109.0 205.0504 124.0 235.060806 23.0 265.071106 64.0 284.07959 12.0 295.10321 999.0 335.096313 11.0 441.139893 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351956 PEPMASS=380.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 121.9023 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096890_n:scan:96 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351956 SCANS=30417 55.054501 79.0 57.2453 74.0 59.012299 157.0 71.012398 84.0 71.0728 66.0 73.028 112.0 77.521202 68.0 78.957603 999.0 89.022903 218.0 92.926598 185.0 96.958603 264.0 96.968102 669.0 98.954399 165.0 98.973099 131.0 101.022797 153.0 128.092606 76.0 154.914993 141.0 162.047806 133.0 192.542496 83.0 222.902496 128.0 238.882401 479.0 244.898804 150.0 256.8992 591.0 259.022705 179.0 260.871185 582.0 261.033112 131.0 262.894012 85.0 296.852112 640.0 306.880798 267.0 312.827301 416.0 362.831299 179.0 380.094208 84.0 380.821594 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351957 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 51.9941 Da; putative annotation: N/A; putative formula: C3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351957 SCANS=30418 147.044907 80.0 149.024399 176.0 151.003204 249.0 151.022003 93.0 152.004593 64.0 153.009094 61.0 157.031494 77.0 159.084793 102.0 161.061203 80.0 163.039307 86.0 168.057297 61.0 169.065094 89.0 171.045593 64.0 175.039795 233.0 177.018906 48.0 179.138107 57.0 182.113907 64.0 183.012497 93.0 183.047394 115.0 185.035599 77.0 187.0383 115.0 195.042603 80.0 198.030197 137.0 199.043396 233.0 201.014008 83.0 201.145294 67.0 203.108795 89.0 207.098907 54.0 209.115204 64.0 210.055099 64.0 211.040604 89.0 212.051605 61.0 214.024704 54.0 215.036407 153.0 216.036896 48.0 217.048203 179.0 217.062103 131.0 220.061203 112.0 223.038406 124.0 226.029602 86.0 238.996094 93.0 239.033295 124.0 241.049103 124.0 243.026901 112.0 251.052399 73.0 253.015305 51.0 265.142212 83.0 267.028503 102.0 268.03891 64.0 285.040192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351958 PEPMASS=373.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 72.0227 Da; putative annotation: N/A; putative formula: C2H5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351958 SCANS=30419 51.772099 81.0 59.0144 250.0 71.014603 169.0 73.029999 107.0 89.025497 88.0 101.024902 175.0 113.025101 98.0 123.046097 173.0 153.020706 318.0 168.043793 326.0 181.052505 508.0 181.085999 105.0 210.095505 94.0 211.060303 999.0 217.001404 110.0 272.941589 450.0 292.81189 105.0 327.112091 120.0 373.100494 181.0 373.214508 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351959 PEPMASS=483.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 350.1386 Da; putative annotation: N/A; putative formula: C20H14N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B0:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351959 SCANS=30420 53.683701 60.0 57.034801 152.0 59.014 254.0 72.993401 215.0 73.0298 105.0 80.965599 74.0 83.050697 90.0 85.029999 81.0 87.009003 137.0 87.045601 72.0 97.029999 73.0 97.066498 79.0 99.009201 64.0 99.045898 101.0 109.066498 62.0 111.045799 90.0 113.024902 96.0 115.041 67.0 116.929298 61.0 121.066803 76.0 123.045898 71.0 123.082497 64.0 125.061401 86.0 127.040604 59.0 135.081604 63.0 137.098007 56.0 139.0401 57.0 139.077805 71.0 151.077499 64.0 191.108002 58.0 201.129196 68.0 217.124802 69.0 245.120605 56.0 245.155502 86.0 271.133698 65.0 271.171387 73.0 289.144989 64.0 289.182495 149.0 305.141388 57.0 315.162109 81.0 333.13269 57.0 333.172485 99.0 351.182587 73.0 359.146912 56.0 377.158112 192.0 395.172302 99.0 421.1474 181.0 439.164612 173.0 465.139709 236.0 483.149689 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351960 PEPMASS=305.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 154.0028 Da; putative annotation: Glyceryl phosphate - 40.0 eV; putative formula: C3H7O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P25_NEG:scan:65 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351960 SCANS=30421 56.206699 84.0 59.012501 191.0 59.578899 67.0 63.938099 87.0 65.414497 83.0 67.044701 75.0 70.753601 177.0 71.012497 247.0 78.957703 999.0 78.961998 89.0 85.028603 93.0 89.023102 113.0 101.023399 98.0 113.023003 146.0 171.004807 90.0 200.844803 84.0 208.349396 74.0 213.015305 97.0 225.087906 87.0 225.893799 82.0 305.059998 375.0 305.091705 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351961 PEPMASS=224.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351961 SCANS=30422 78.958 10.0 120.044403 121.0 122.023804 89.0 124.075699 12.0 148.039597 999.0 180.029907 11.0 180.065994 40.0 180.102203 15.0 192.0298 109.0 192.065002 10.0 223.839401 27.0 224.055893 166.0 224.095306 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351962 PEPMASS=433.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Trehalose (delta mass: 91.932 Da; putative annotation: N/A; putative formula: CHO-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Pre:scan:8408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351962 SCANS=30423 53.333401 64.0 58.9907 56.0 59.013199 250.0 60.389999 59.0 63.5966 57.0 64.9785 52.0 65.6819 62.0 71.013397 304.0 80.188004 61.0 80.269501 58.0 84.5839 75.0 85.029198 108.0 89.024101 513.0 101.024498 217.0 101.752296 63.0 108.926903 86.0 112.985603 94.0 119.035103 117.0 119.050201 82.0 123.045403 90.0 125.024399 125.0 145.051102 92.0 151.003799 250.0 160.554398 63.0 167.035004 247.0 169.014297 105.0 175.3936 70.0 179.056305 105.0 189.3311 77.0 233.2155 78.0 235.045303 70.0 241.643097 66.0 271.060791 421.0 281.232788 58.0 290.905609 70.0 299.991089 700.0 300.998596 999.0 302.002014 180.0 314.648285 68.0 315.087494 232.0 389.414612 89.0 401.546997 78.0 418.167206 86.0 433.040009 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351963 PEPMASS=455.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 304.022 Da; putative annotation: N/A; putative formula: C14H8O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:7158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351963 SCANS=30424 59.0131 423.0 71.013298 306.0 73.028999 99.0 85.028999 76.0 89.024002 578.0 101.0242 700.0 101.060699 160.0 113.0243 192.0 119.034897 187.0 125.0243 258.0 128.035202 85.0 152.745102 59.0 161.024506 124.0 161.046097 63.0 163.039902 114.0 169.014099 468.0 170.017593 61.0 177.055801 113.0 179.034805 60.0 179.056 81.0 189.019394 149.0 190.027893 60.0 191.034897 132.0 205.050598 130.0 217.013702 110.0 221.045502 82.0 231.029907 77.0 233.009003 209.0 245.009003 61.0 247.0242 338.0 248.027496 308.0 249.029297 78.0 249.041 290.0 250.042999 70.0 250.858994 59.0 259.024597 97.0 259.995911 476.0 261.003815 999.0 262.007294 97.0 274.008087 115.0 275.020386 263.0 292.01889 143.0 293.030304 171.0 300.999298 142.0 303.014008 83.0 335.040894 717.0 336.044403 150.0 395.061798 640.0 396.065613 105.0 413.014801 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351964 PEPMASS=635.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 474.4056 Da; putative annotation: N/A; putative formula: C27H50N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_07:scan:2740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351964 SCANS=30425 71.012398 811.0 73.027702 110.0 85.028 87.0 89.022797 999.0 89.133202 76.0 101.022598 668.0 102.6912 65.0 113.022903 614.0 119.0336 520.0 123.839104 82.0 161.044403 111.0 176.374695 67.0 179.055099 152.0 197.1548 284.0 197.175797 179.0 260.871796 86.0 325.911499 75.0 575.426025 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351965 PEPMASS=313.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 164.0584 Da; putative annotation: N/A; putative formula: C8H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351965 SCANS=30426 56.0495 132.0 59.012901 262.0 64.997704 127.0 71.012901 258.0 74.023003 140.0 89.023399 999.0 90.269699 137.0 91.981796 121.0 113.747398 130.0 128.034195 372.0 149.044907 145.0 163.061096 165.0 181.072205 305.0 181.103806 137.0 222.529099 152.0 233.516998 148.0 313.058105 153.0 313.105286 317.0 313.148499 285.0 313.238007 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351966 PEPMASS=248.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-omega-Acetylhistamine (delta mass: 96.8906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:8029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351966 SCANS=30427 40.6115 27.0 80.965103 48.0 81.046204 34.0 81.938202 33.0 97.899498 32.0 98.907402 55.0 110.072403 608.0 125.918098 63.0 152.082794 186.0 177.936493 197.0 178.944305 144.0 207.970993 999.0 214.005096 92.0 221.841202 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351967 PEPMASS=200.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 42.9352 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:7371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351967 SCANS=30428 59.014 158.0 60.017399 19.0 79.957603 82.0 80.965599 14.0 114.011902 353.0 138.032501 22.0 158.001907 999.0 158.037292 11.0 158.0616 70.0 158.098206 15.0 159.0569 13.0 159.973099 167.0 161.990097 11.0 161.999405 15.0 182.014297 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351968 PEPMASS=462.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 253.103 Da; putative annotation: N/A; putative formula: C8H22N3P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351968 SCANS=30429 55.324501 19.0 57.033798 20.0 58.005299 26.0 59.013199 268.0 60.016399 41.0 61.307098 22.0 71.013397 307.0 72.016701 56.0 72.179398 19.0 72.400497 19.0 72.9925 41.0 73.029099 70.0 76.502899 20.0 83.013298 38.0 84.016502 20.0 85.029297 132.0 86.032501 44.0 89.0242 123.0 90.028297 22.0 99.008797 35.0 101.024399 187.0 102.028 66.0 109.536499 20.0 110.676697 27.0 113.024498 70.0 114.027901 35.0 131.035004 91.0 135.132797 20.0 138.999496 21.0 149.045395 52.0 149.179199 23.0 161.044998 45.0 223.547302 23.0 243.031494 22.0 255.032501 50.0 269.102386 74.0 270.106812 113.0 271.025604 139.0 300.027313 62.0 301.035187 33.0 401.146698 123.0 402.14859 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351969 PEPMASS=727.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 534.4843 Da; putative annotation: N/A; putative formula: C35H68O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351969 SCANS=30430 59.013802 95.0 71.013802 178.0 72.017197 28.0 72.992996 72.0 75.008499 68.0 80.8358 53.0 83.036301 25.0 85.029404 162.0 87.008598 71.0 89.0243 63.0 94.209297 26.0 99.008598 24.0 113.024399 286.0 114.027901 76.0 281.407288 32.0 290.687897 33.0 551.485474 54.0 709.500977 30.0 727.374084 30.0 727.519775 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351970 PEPMASS=759.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 406.1361 Da; putative annotation: N/A; putative formula: C23H24N2OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C5_GC5_01_8318:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351970 SCANS=30431 85.027496 13.0 101.060501 12.0 135.041306 18.0 155.036896 13.0 161.029907 27.0 173.043396 56.0 179.036499 46.0 191.055496 999.0 192.057205 32.0 274.122711 10.0 351.126495 21.0 353.087006 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351971 PEPMASS=272.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SALBUTAMOL (delta mass: 34.0418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351971 SCANS=30432 72.0439 29.0 98.023201 286.0 99.007301 12.0 156.138 15.0 168.138199 34.0 170.153793 22.0 196.133408 77.0 210.149307 32.0 212.164795 82.0 226.180695 24.0 228.196304 19.0 236.1651 20.0 238.144501 185.0 254.175903 999.0 272.186707 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351972 PEPMASS=182.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.9847 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351972 SCANS=30433 56.920101 26.0 56.995499 42.0 59.013599 286.0 60.993 52.0 71.013901 198.0 73.0298 50.0 74.996498 98.0 85.029404 62.0 89.0242 204.0 96.020103 33.0 101.024101 301.0 113.024597 41.0 119.035103 48.0 122.967598 37.0 131.035294 41.0 135.045303 31.0 138.056396 149.0 138.941895 120.0 141.041 27.0 163.039993 52.0 163.061203 117.0 166.488602 26.0 166.955399 27.0 178.535995 28.0 180.839996 999.0 181.052094 141.0 181.062103 63.0 181.071106 518.0 181.267593 29.0 182.046997 201.0 182.073196 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351973 PEPMASS=525.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 40.0 eV (delta mass: 374.1362 Da; putative annotation: N/A; putative formula: C15H27N4OPS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351973 SCANS=30434 57.0345 51.0 59.013901 603.0 71.010201 29.0 71.013901 224.0 73.029503 32.0 85.029503 70.0 89.024498 163.0 93.0345 28.0 100.933601 130.0 101.024498 100.0 107.050598 49.0 108.021698 41.0 109.029503 41.0 113.024696 76.0 115.9207 44.0 119.035301 74.0 121.029503 186.0 122.037399 150.0 123.045502 29.0 130.944107 32.0 133.050507 39.0 134.037704 64.0 135.0448 86.0 137.024399 90.0 138.032303 293.0 138.042099 25.0 139.076797 94.0 146.037506 361.0 149.060699 29.0 151.061096 86.0 161.047104 29.0 161.060699 222.0 164.048096 25.0 165.055801 40.0 166.064194 88.0 167.071701 381.0 179.056396 48.0 179.071198 32.0 183.050003 45.0 183.066498 999.0 183.102203 249.0 185.118393 58.0 197.118698 41.0 221.082306 30.0 225.111801 95.0 255.1259 28.0 295.103394 66.0 313.114899 216.0 327.12439 166.0 345.1185 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351974 PEPMASS=503.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 136.0579 Da; putative annotation: N/A; putative formula: C2H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351974 SCANS=30435 59.012501 106.0 61.986801 14.0 71.012398 107.0 72.991699 38.0 73.027901 18.0 75.007103 20.0 85.028 45.0 87.007202 36.0 89.023003 122.0 91.801598 18.0 101.022903 70.0 109.028198 14.0 113.023102 53.0 117.033401 19.0 119.033501 34.0 121.027901 14.0 132.020401 19.0 132.029297 16.0 133.028503 12.0 134.035995 264.0 135.043793 52.0 137.0233 14.0 147.044205 12.0 147.065094 17.0 149.059402 62.0 160.015305 424.0 161.0233 41.0 164.046799 52.0 165.054306 10.0 165.075897 72.0 165.088806 11.0 167.033295 11.0 173.059692 20.0 175.039001 999.0 176.045898 38.0 178.026093 18.0 179.034393 26.0 179.070007 91.0 190.026001 28.0 191.070404 65.0 193.049606 507.0 205.049606 74.0 207.065704 35.0 223.060104 24.0 235.060303 204.0 265.072205 34.0 295.082489 42.0 337.09201 15.0 363.365814 11.0 503.177002 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351975 PEPMASS=221.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 28.0886 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351975 SCANS=30436 57.0345 150.0 58.006001 77.0 59.013802 381.0 69.034698 86.0 71.013901 999.0 72.993103 240.0 73.029602 283.0 75.008904 227.0 79.957497 153.0 80.965302 263.0 83.014 189.0 84.021797 174.0 85.029602 701.0 87.008904 229.0 87.045303 94.0 95.014 127.0 97.029602 178.0 99.008904 138.0 99.045502 95.0 101.024597 210.0 109.029602 82.0 112.0168 185.0 113.024597 228.0 125.024597 164.0 127.040497 181.0 129.019501 127.0 133.029694 307.0 133.041306 138.0 133.066498 81.0 133.077393 146.0 134.024994 105.0 134.061295 174.0 135.056595 120.0 149.024597 226.0 153.019806 129.0 165.019699 82.0 175.061096 98.0 177.019897 227.0 177.031006 173.0 177.057602 106.0 177.067307 398.0 177.076294 111.0 177.103806 193.0 178.0513 113.0 193.014603 350.0 221.0103 191.0 221.067093 286.0 221.093002 129.0 221.150894 83.0 221.203598 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351976 PEPMASS=217.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A3_Hilic_neg:scan:6426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351976 SCANS=30437 70.0299 111.0 84.045502 153.0 85.028999 61.0 86.062698 21.0 87.056 517.0 88.040604 999.0 101.074501 67.0 102.055199 336.0 112.079597 446.0 113.077202 177.0 114.972298 95.0 128.036606 627.0 128.045395 50.0 129.029694 151.0 129.102097 607.0 136.937607 493.0 137.065796 39.0 138.936707 52.0 145.065903 80.0 154.943893 166.0 154.951904 152.0 155.083405 318.0 157.123001 167.0 173.093399 584.0 198.899399 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351977 PEPMASS=434.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 221.0858 Da; putative annotation: N/A; putative formula: C6H16N5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351977 SCANS=30438 146.112106 35.0 157.002502 37.0 165.167999 55.0 167.030502 33.0 175.235001 24.0 195.014404 77.0 200.869095 25.0 217.951599 28.0 228.943298 29.0 258.882507 16.0 274.080505 40.0 274.921204 29.0 279.213898 23.0 285.237213 37.0 286.231995 39.0 287.120514 31.0 292.294586 18.0 299.223907 44.0 301.418091 30.0 302.282715 32.0 303.192108 20.0 304.00119 44.0 305.3638 23.0 310.787811 23.0 319.360901 99.0 329.044586 18.0 337.0961 47.0 344.1474 57.0 346.169098 21.0 347.218994 336.0 348.295593 55.0 355.295288 53.0 361.097107 118.0 366.986511 75.0 371.008606 44.0 371.894897 35.0 373.188599 278.0 375.148102 82.0 388.994598 141.0 390.119293 329.0 391.123596 999.0 392.257294 40.0 397.215393 115.0 398.329315 22.0 399.180206 220.0 404.168915 18.0 416.095795 158.0 417.009186 509.0 417.526093 37.0 418.331909 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351978 PEPMASS=248.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 77.9955 Da; putative annotation: N/A; putative formula: CH2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine90_Top10_NEG:scan:4859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351978 SCANS=30439 82.062103 65.0 82.063599 59.0 82.064301 182.0 82.065002 461.0 82.065697 762.0 82.066399 899.0 82.067101 637.0 82.067802 339.0 82.068497 84.0 98.061302 56.0 100.038498 95.0 100.039497 178.0 100.040398 253.0 100.041397 217.0 100.042297 125.0 108.021004 65.0 108.022003 76.0 108.023102 63.0 109.022301 57.0 109.023399 133.0 109.024498 211.0 109.025497 202.0 109.026604 122.0 126.052002 120.0 126.053398 386.0 126.054703 709.0 126.056099 999.0 126.057404 861.0 126.058701 520.0 126.060097 206.0 152.010101 62.0 152.011902 75.0 152.013702 62.0 153.012207 79.0 153.014008 179.0 153.015793 200.0 153.017593 133.0 153.019394 62.0 168.034393 146.0 168.036499 273.0 168.038498 375.0 168.040604 297.0 168.042603 169.0 170.045807 58.0 204.028702 121.0 204.031494 222.0 204.034302 297.0 204.037003 231.0 204.039795 135.0 204.042603 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351979 PEPMASS=287.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 128.9722 Da; putative annotation: N/A; putative formula: C2N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351979 SCANS=30440 71.435699 15.0 71.488899 15.0 72.008102 78.0 74.023804 159.0 90.971001 17.0 92.466202 21.0 93.590897 17.0 102.845398 16.0 106.140999 15.0 109.349297 15.0 116.049698 562.0 119.960098 16.0 122.354202 17.0 127.965897 51.0 129.057602 22.0 130.065399 449.0 131.036804 67.0 142.065506 150.0 142.633301 15.0 143.094101 16.0 144.044998 92.0 144.100601 15.0 151.526505 18.0 159.091995 134.0 169.718399 15.0 173.971405 37.0 187.949707 18.0 200.014603 67.0 203.082108 999.0 213.034302 81.0 223.028107 40.0 228.261093 17.0 230.924393 20.0 232.029694 27.0 241.0383 259.0 259.040314 39.0 287.035614 192.0 287.046906 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351980 PEPMASS=431.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 270.1832 Da; putative annotation: N/A; putative formula: C15H26O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D9:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351980 SCANS=30441 59.013401 325.0 64.304604 92.0 66.934799 93.0 71.013397 271.0 73.029198 126.0 75.008499 96.0 82.7304 99.0 85.029297 226.0 86.022003 109.0 99.046097 105.0 101.024399 273.0 111.082001 125.0 112.908401 113.0 113.0243 132.0 113.925903 96.0 125.097298 231.0 131.352707 115.0 157.088394 127.0 160.712204 107.0 161.046707 118.0 171.103104 209.0 187.098495 389.0 201.1138 318.0 431.228302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351981 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 184.0894 Da; putative annotation: N/A; putative formula: C6H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F10_neg_1:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351981 SCANS=30442 54.8466 159.0 57.033699 172.0 59.013 354.0 69.0336 140.0 71.012901 161.0 72.992302 470.0 73.028603 999.0 75.007797 314.0 81.033897 177.0 83.012901 199.0 87.007797 402.0 87.044098 216.0 95.049103 215.0 97.028801 343.0 98.0867 140.0 99.007797 193.0 99.044098 209.0 101.003403 144.0 101.023399 334.0 107.049797 215.0 111.008102 156.0 113.023697 211.0 115.039299 248.0 121.065102 249.0 123.043999 314.0 125.023598 237.0 127.039101 224.0 129.018799 157.0 131.034302 155.0 135.043793 151.0 137.059998 231.0 139.039795 204.0 139.996796 145.0 151.039597 187.0 151.076904 165.0 161.060898 199.0 167.071503 247.0 181.810104 135.0 193.087296 161.0 201.091202 186.0 217.086594 192.0 218.970001 554.0 218.997101 687.0 248.743103 176.0 285.151703 160.0 303.13501 239.0 317.103302 205.0 481.199585 182.0 525.200012 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351982 PEPMASS=1595.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1416.2818 Da; putative annotation: N/A; putative formula: C87H169N3O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351982 SCANS=30443 87.007797 103.0 89.023499 999.0 100.661697 58.0 101.0233 857.0 110.971397 66.0 113.023201 408.0 119.034103 267.0 128.937698 65.0 131.033905 81.0 143.033707 98.0 161.044998 110.0 171.498901 59.0 179.056702 104.0 203.459702 61.0 203.974304 60.0 305.029205 124.0 305.06601 110.0 335.2948 93.0 353.346008 87.0 433.215698 75.0 469.858612 57.0 634.614624 139.0 635.610596 105.0 709.041626 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351983 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 42.9847 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_27_HILICneg:scan:9590 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351983 SCANS=30444 44.9981 162.0 46.2929 75.0 52.709599 77.0 59.014 417.0 66.292397 80.0 70.348099 74.0 71.014099 210.0 72.940804 73.0 72.993103 532.0 73.029602 694.0 74.678299 73.0 79.957802 150.0 83.014 157.0 85.029503 547.0 90.951698 69.0 99.009003 84.0 101.024597 391.0 104.441101 66.0 109.665802 83.0 113.024498 999.0 115.041397 76.0 125.873497 83.0 127.869904 84.0 131.035294 356.0 140.813904 64.0 157.014099 155.0 162.983597 130.0 163.059601 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351984 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 125.0734 Da; putative annotation: N/A; putative formula: C7H12NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060065:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351984 SCANS=30445 113.024399 472.0 115.817902 73.0 120.461998 69.0 120.518402 76.0 124.060699 79.0 125.457397 67.0 131.389694 72.0 131.428406 121.0 131.445404 122.0 131.460098 124.0 131.469498 279.0 131.474701 188.0 131.481201 267.0 131.485107 455.0 131.492096 200.0 131.496704 124.0 131.501495 157.0 131.5056 87.0 131.510406 137.0 136.0215 68.0 142.333298 75.0 158.677902 72.0 175.024597 952.0 179.087997 81.0 193.035294 928.0 193.834793 82.0 197.914993 71.0 198.774796 85.0 215.134705 64.0 262.213806 74.0 264.085114 75.0 276.136688 88.0 277.144287 999.0 284.858307 85.0 295.606415 67.0 358.771393 63.0 413.489014 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351985 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine (delta mass: 40.0058 Da; putative annotation: N/A; putative formula: CN2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:8_b2t1_Nrp:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351985 SCANS=30446 54.562801 32.0 55.0672 29.0 56.607498 27.0 57.1796 32.0 68.013199 62.0 87.704903 31.0 96.419899 39.0 103.948502 34.0 106.040398 37.0 107.060501 31.0 113.761101 33.0 119.060303 88.0 132.053894 36.0 134.070908 73.0 148.051102 52.0 161.058502 268.0 162.066803 997.0 174.065796 80.0 192.077393 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351986 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 41.9994 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048159TP60_1Philic_P3b4_01_14240:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351986 SCANS=30447 32.5886 64.0 41.997898 95.0 42.3004 36.0 43.018799 87.0 43.756001 30.0 50.481602 32.0 65.013901 221.0 65.039299 49.0 68.0131 69.0 69.175697 26.0 74.120598 58.0 86.6287 123.0 89.025597 286.0 90.029503 103.0 92.023102 85.0 98.062897 39.0 105.010399 87.0 109.040604 52.0 111.058098 107.0 114.008598 82.0 114.0242 613.0 114.819397 22.0 115.020401 999.0 115.145599 20.0 115.236298 23.0 115.257301 27.0 115.566299 48.0 115.918602 62.0 116.023697 68.0 118.239304 22.0 127.039803 74.0 128.968903 45.0 130.035599 72.0 131.593903 26.0 141.019699 52.0 142.499695 25.0 143.409195 25.0 146.014099 113.0 156.008896 52.0 160.836899 38.0 160.998001 52.0 161.060104 75.0 161.812698 23.0 167.992996 71.0 172.043503 36.0 186.047195 45.0 186.104904 116.0 186.981003 121.0 187.042404 441.0 187.323807 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351987 PEPMASS=375.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 18.0961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:14742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351987 SCANS=30448 99.924599 63.0 103.003502 16.0 103.919403 48.0 116.928497 51.0 142.875305 76.0 160.8414 231.0 162.838806 212.0 170.869293 83.0 195.1353 22.0 196.140106 22.0 197.149399 22.0 198.898193 45.0 202.112701 23.0 203.113205 68.0 207.130707 160.0 219.847794 71.0 239.124603 74.0 253.158401 189.0 263.168793 77.0 263.865295 26.0 287.224915 161.0 293.218994 81.0 313.239288 266.0 315.242493 999.0 315.267487 56.0 328.970001 115.0 329.213287 29.0 329.228607 201.0 329.944092 86.0 331.243286 29.0 332.250397 72.0 333.254791 593.0 333.265106 260.0 339.15799 88.0 374.911713 31.0 375.265015 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351988 PEPMASS=342.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 176.0126 Da; putative annotation: N/A; putative formula: C10N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_E_FrNEG:scan:3940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351988 SCANS=30449 71.013199 129.0 71.013496 194.0 71.013802 178.0 71.014 107.0 89.023903 74.0 89.0243 147.0 89.024696 143.0 89.025101 73.0 93.033401 106.0 93.033798 257.0 93.034203 421.0 93.034599 477.0 93.035103 329.0 93.0355 170.0 107.036697 166.0 107.037201 273.0 107.037697 316.0 107.0383 224.0 107.038803 122.0 108.044601 90.0 108.045097 153.0 108.045601 154.0 114.054703 77.0 114.055298 141.0 114.055901 192.0 114.056396 153.0 114.056999 86.0 121.027802 264.0 121.028397 594.0 121.028999 950.0 121.029701 999.0 121.030296 656.0 121.030899 324.0 121.031601 85.0 135.030701 115.0 135.031494 246.0 135.032196 385.0 135.032898 393.0 135.033707 252.0 135.034393 118.0 150.055496 80.0 150.056396 78.0 166.086899 90.0 166.087906 91.0 178.050003 86.0 178.051102 98.0 178.0522 78.0 222.039597 150.0 222.041199 180.0 222.042801 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351989 PEPMASS=479.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:B3p:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351989 SCANS=30450 59.012402 85.0 71.012398 50.0 89.022903 60.0 101.023003 40.0 113.022903 22.0 119.033798 25.0 147.007599 13.0 148.015396 20.0 162.031097 94.0 163.037796 13.0 167.033493 24.0 253.050598 12.0 267.066803 16.0 269.04599 49.0 283.06131 15.0 284.069214 59.0 298.932495 15.0 299.09259 999.0 299.273285 11.0 300.095886 86.0 311.078613 10.0 479.111206 20.0 479.156891 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351990 PEPMASS=880.691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 701.6348 Da; putative annotation: N/A; putative formula: C31H75N17O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351990 SCANS=30451 61.2733 18.0 62.2719 15.0 64.057297 15.0 70.952103 81.0 70.956398 185.0 71.008904 30.0 71.012802 732.0 83.012901 20.0 85.028297 62.0 87.008003 61.0 89.023499 999.0 95.012703 24.0 96.9589 19.0 98.1996 14.0 101.023598 787.0 113.023697 321.0 119.034302 281.0 131.033905 33.0 143.034607 69.0 161.045502 92.0 167.351807 18.0 179.055695 37.0 289.25351 25.0 289.283997 19.0 326.144196 19.0 356.763489 16.0 365.340912 30.0 373.787811 19.0 390.375488 36.0 672.630798 143.0 717.049683 26.0 724.032593 29.0 834.653198 27.0 880.626099 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351991 PEPMASS=507.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONATE (delta mass: 312.1369 Da; putative annotation: N/A; putative formula: C12H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep2:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351991 SCANS=30452 56.355598 112.0 56.359402 94.0 57.033001 109.0 59.012402 220.0 70.552902 88.0 71.012299 117.0 72.9916 172.0 73.028 342.0 78.957497 75.0 80.915298 74.0 80.963699 115.0 85.027901 134.0 87.007202 181.0 87.043602 118.0 95.048798 84.0 96.958603 92.0 97.028503 97.0 97.0644 97.0 99.007103 122.0 99.0438 109.0 107.049202 101.0 109.064598 82.0 111.007401 99.0 111.043999 102.0 113.022697 77.0 113.060097 79.0 121.064796 76.0 125.0233 101.0 126.903702 82.0 135.080704 80.0 139.075607 104.0 149.096695 81.0 165.091293 93.0 179.108002 76.0 241.159805 79.0 255.139999 75.0 299.165314 90.0 311.130402 74.0 343.155792 101.0 343.192902 94.0 355.156311 84.0 387.143494 85.0 387.185211 85.0 419.208191 129.0 431.169495 96.0 445.182495 98.0 463.235596 231.0 475.203613 119.0 507.184814 999.0 507.223389 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351992 PEPMASS=855.768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.7124 Da; putative annotation: N/A; putative formula: C46H92O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SFG-WM_n:scan:6446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351992 SCANS=30453 83.012901 46.0 85.028603 80.0 87.007797 59.0 89.010498 12.0 89.023399 999.0 90.026802 68.0 95.012703 52.0 97.028397 12.0 99.007797 11.0 101.017601 16.0 101.023399 861.0 102.026703 84.0 113.023399 433.0 114.026703 47.0 119.033897 240.0 120.036903 22.0 125.023598 13.0 131.033997 57.0 143.033798 82.0 149.044403 24.0 161.044693 89.0 162.048904 12.0 179.055298 51.0 237.221298 17.0 263.236694 19.0 305.046387 13.0 347.329712 10.0 364.357086 12.0 365.340302 46.0 366.344513 43.0 390.37381 42.0 391.375397 39.0 406.36441 13.0 407.37149 13.0 617.601624 10.0 629.597717 13.0 646.60553 19.0 647.616028 142.0 809.657715 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351993 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:3655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351993 SCANS=30454 133.115295 22.0 134.036896 32.0 146.780197 21.0 148.746002 47.0 149.059906 24.0 154.137497 24.0 159.416 27.0 164.862793 22.0 173.529007 41.0 173.549805 155.0 178.027298 48.0 193.050293 999.0 193.070602 46.0 194.054199 43.0 214.631393 25.0 261.038086 79.0 355.103088 115.0 377.127594 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351994 PEPMASS=525.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 332.2265 Da; putative annotation: N/A; putative formula: C21H33OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060141:scan:6940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351994 SCANS=30455 175.117798 10.0 319.346985 101.0 320.371094 18.0 331.251007 39.0 347.471985 19.0 348.279205 26.0 349.234711 61.0 350.235687 71.0 361.319305 34.0 373.211914 11.0 377.30069 16.0 389.303589 23.0 407.273712 76.0 408.206909 28.0 445.254913 14.0 447.267212 27.0 465.272491 238.0 466.274811 42.0 477.287201 57.0 478.219788 17.0 489.313507 58.0 490.278412 13.0 495.244202 428.0 496.254791 126.0 497.276306 16.0 507.236786 999.0 508.214905 280.0 509.266998 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351995 PEPMASS=280.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 55.0419 Da; putative annotation: N/A; putative formula: C3H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d-14:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351995 SCANS=30456 65.013199 156.0 66.0084 305.0 73.316902 45.0 78.010696 60.0 81.044502 80.0 82.039597 134.0 87.996201 55.0 90.008499 79.0 91.028999 69.0 92.0242 87.0 94.079002 56.0 106.039902 999.0 107.035301 164.0 107.043297 154.0 120.055801 123.0 121.051003 84.0 132.055695 117.0 134.070602 73.0 145.050903 85.0 147.066101 119.0 148.062195 176.0 157.0513 87.0 161.082504 106.0 170.0466 71.0 171.067307 134.0 172.062302 106.0 185.082397 98.0 186.078094 134.0 196.063004 121.0 197.083801 75.0 198.078598 93.0 210.080307 72.0 213.089203 115.0 214.011703 57.0 214.084503 328.0 215.087296 164.0 225.087997 76.0 226.110397 80.0 226.494598 57.0 238.0896 71.0 238.111206 114.0 240.989899 62.0 249.385498 52.0 253.121201 243.0 280.036285 85.0 280.106812 72.0 280.133209 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351996 PEPMASS=645.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 454.1314 Da; putative annotation: N/A; putative formula: C22H22N4O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351996 SCANS=30457 54.7425 38.0 55.019001 50.0 55.638901 35.0 57.0345 83.0 59.013901 779.0 67.018799 99.0 68.9981 61.0 69.951401 47.0 70.6092 40.0 71.013802 999.0 71.513702 41.0 73.029404 217.0 83.013802 106.0 83.439796 45.0 85.029602 694.0 87.008797 121.0 91.459099 135.0 91.463997 44.0 95.013802 128.0 95.621803 46.0 97.029701 102.0 99.008598 79.0 100.6185 58.0 100.8004 47.0 101.024399 237.0 111.008698 69.0 113.0242 530.0 131.035202 176.0 133.633301 48.0 173.045593 105.0 196.2267 54.0 245.066498 128.0 283.357697 58.0 305.089905 114.0 377.109192 86.0 443.197601 62.0 567.153503 75.0 585.169678 236.0 645.188721 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351997 PEPMASS=501.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 264.2456 Da; putative annotation: N/A; putative formula: C18H32O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351997 SCANS=30458 57.034801 216.0 59.014099 305.0 59.655201 49.0 68.013 57.0 69.033699 58.0 71.0131 276.0 73.028801 158.0 82.8022 63.0 83.049896 86.0 85.029503 488.0 87.008904 548.0 87.540199 52.0 94.137199 53.0 95.050301 174.0 97.029701 255.0 97.066002 228.0 99.045403 115.0 101.024101 85.0 113.024902 128.0 113.061203 132.0 115.040703 97.0 123.763 56.0 127.040398 91.0 129.056198 60.0 139.040298 277.0 143.071503 150.0 144.762497 52.0 157.050903 999.0 219.847595 61.0 221.841995 213.0 223.144196 57.0 255.233795 618.0 281.247803 90.0 300.953491 247.0 501.237488 68.0 501.318695 854.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351998 PEPMASS=377.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 184.1623 Da; putative annotation: N/A; putative formula: C15H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_007:scan:3779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351998 SCANS=30459 57.033501 753.0 59.012699 999.0 71.012901 229.0 71.049202 178.0 72.991798 305.0 73.028603 380.0 78.917397 246.0 80.915199 144.0 83.049301 306.0 85.028297 302.0 87.008003 291.0 87.043602 308.0 88.755898 154.0 95.048798 163.0 96.9589 176.0 97.028801 224.0 97.064697 179.0 99.008698 185.0 99.043404 275.0 109.064697 248.0 111.044197 142.0 111.080399 183.0 113.0224 185.0 121.064903 240.0 123.080002 183.0 125.023102 196.0 137.095093 174.0 139.074997 217.0 149.095398 160.0 151.110992 169.0 163.111496 199.0 189.127701 190.0 201.163895 147.0 217.155396 149.0 227.179001 213.0 245.189194 426.0 271.169586 504.0 289.181488 410.0 313.854614 134.0 333.19339 336.0 377.179108 554.0 END IONS BEGIN IONS TITLE=CCMSLIB00017351999 PEPMASS=702.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 509.4811 Da; putative annotation: N/A; putative formula: C32H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep2:scan:2925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017351999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017351999 SCANS=30460 57.034401 27.0 59.013802 137.0 71.013901 333.0 72.993401 59.0 75.008904 63.0 80.965401 49.0 85.0252 15.0 85.029701 218.0 87.008904 121.0 89.024498 142.0 90.027298 16.0 95.013802 15.0 97.0298 20.0 97.055099 24.0 99.008904 46.0 101.024399 103.0 102.028099 15.0 103.003601 20.0 103.028702 15.0 113.024498 491.0 114.027603 15.0 115.003998 20.0 117.0196 21.0 119.035103 31.0 125.0242 27.0 131.034698 25.0 143.0354 15.0 175.025208 32.0 193.0354 27.0 197.191895 29.0 235.082596 27.0 255.233307 123.0 256.236389 159.0 257.239014 47.0 258.241913 18.0 268.227814 16.0 397.134003 48.0 398.137787 77.0 399.140106 128.0 400.144409 73.0 415.145599 15.0 416.150909 20.0 417.152191 38.0 418.15451 25.0 508.473602 30.0 526.482727 72.0 567.28418 25.0 684.505798 31.0 702.344299 179.0 702.517883 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352000 PEPMASS=885.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.6063 Da; putative annotation: N/A; putative formula: C51H78O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7274 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352000 SCANS=30461 78.925003 48.0 78.958099 277.0 85.028603 53.0 87.007698 63.0 89.023499 999.0 101.023399 799.0 102.026703 83.0 103.986099 51.0 113.023399 434.0 119.033997 264.0 131.034195 65.0 143.033798 92.0 151.581406 48.0 161.044998 114.0 168.042404 716.0 255.231796 309.0 280.265594 61.0 305.030304 156.0 305.066101 101.0 365.342285 481.0 393.377197 67.0 405.944794 60.0 572.366089 57.0 660.627625 157.0 677.660095 167.0 783.35968 67.0 825.683228 679.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352001 PEPMASS=217.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 33.9162 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE15_504:scan:10576 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352001 SCANS=30462 50.794701 90.0 59.293999 91.0 65.787598 95.0 70.9897 103.0 74.058197 110.0 99.925797 999.0 100.934502 101.0 103.919899 135.0 115.920799 606.0 116.928802 235.0 127.870697 96.0 130.944305 108.0 132.729996 120.0 173.962494 203.0 184.0383 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352002 PEPMASS=185.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 21.9599 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:4484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352002 SCANS=30463 57.032799 96.0 59.011101 224.0 62.963902 112.0 71.007401 224.0 73.026497 224.0 78.716698 96.0 78.957497 999.0 79.9459 96.0 81.036598 96.0 83.008102 112.0 84.454903 96.0 89.019897 96.0 93.036903 112.0 95.012901 96.0 96.845001 96.0 97.060898 112.0 110.979797 224.0 115.038902 96.0 121.050003 96.0 152.989304 96.0 157.055801 96.0 163.059998 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352003 PEPMASS=283.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-4-oxo-4H-chromene-2-carboxylic acid (delta mass: 60.0504 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_c_10_TP3_2:scan:2557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352003 SCANS=30464 57.060699 60.0 59.013699 362.0 67.9841 63.0 71.014099 272.0 75.008698 519.0 79.448799 56.0 87.008698 999.0 89.024498 167.0 99.0084 130.0 103.0037 585.0 112.987297 84.0 115.003403 451.0 117.019096 90.0 121.677299 62.0 142.998505 734.0 161.009094 810.0 178.992294 55.0 194.195404 67.0 206.451401 59.0 220.612701 92.0 220.633102 67.0 222.980301 81.0 247.009506 95.0 266.469696 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352004 PEPMASS=844.733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.6771 Da; putative annotation: N/A; putative formula: C38H83N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SPC-WM_n:scan:6849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352004 SCANS=30465 78.957603 40.0 85.028603 94.0 87.008102 71.0 87.580803 33.0 89.017799 78.0 89.023697 999.0 94.374397 32.0 95.013199 76.0 101.023598 786.0 113.023697 453.0 115.991699 37.0 119.034203 228.0 131.034897 65.0 143.034302 96.0 152.994904 61.0 161.045105 124.0 179.055206 55.0 212.351105 302.0 263.977112 36.0 283.2659 65.0 305.053101 53.0 329.289215 38.0 337.310211 63.0 338.316193 55.0 353.343201 39.0 369.388611 39.0 378.376495 58.0 481.12149 41.0 481.234406 41.0 636.629822 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352005 PEPMASS=656.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 153.0552 Da; putative annotation: N/A; putative formula: C6H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352005 SCANS=30466 96.968697 39.0 101.022202 30.0 113.022797 32.0 134.049805 69.0 161.049301 76.0 170.023407 104.0 179.054901 134.0 216.926193 29.0 221.067596 712.0 230.147903 106.0 230.158005 91.0 263.0802 324.0 323.101105 143.0 341.100006 74.0 374.618713 39.0 383.11969 332.0 384.125 156.0 434.135101 250.0 485.1539 176.0 503.163696 179.0 515.156616 226.0 515.17572 181.0 515.672607 91.0 527.161926 183.0 545.174377 350.0 545.19812 140.0 546.168274 47.0 596.179504 999.0 638.677612 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352006 PEPMASS=543.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 364.1518 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352006 SCANS=30467 53.002899 12.0 55.0182 44.0 57.0313 19.0 57.033901 168.0 59.013199 94.0 60.290501 14.0 60.9925 16.0 67.018402 86.0 68.997704 76.0 71.013397 999.0 72.992599 47.0 73.028801 32.0 75.0084 24.0 81.034302 27.0 83.013496 216.0 83.050003 180.0 85.029198 180.0 87.008499 61.0 89.0243 96.0 93.034401 107.0 99.008797 95.0 101.0243 88.0 109.029404 58.0 111.008698 312.0 111.044998 59.0 112.987999 122.0 113.024399 37.0 115.003799 71.0 119.034798 40.0 121.029404 76.0 123.045097 30.0 127.040497 15.0 129.019394 512.0 130.149597 13.0 134.042404 15.0 137.0242 142.0 142.998398 45.0 145.014496 55.0 155.034805 67.0 156.007004 14.0 161.0457 22.0 173.009399 128.0 179.056 60.0 191.019806 15.0 247.917206 14.0 281.066803 182.0 405.120209 26.0 442.703186 14.0 492.711212 13.0 543.14801 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352007 PEPMASS=957.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nadide (delta mass: 295.087 Da; putative annotation: N/A; putative formula: C16H14N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_3:scan:1951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352007 SCANS=30468 294.083008 183.0 408.023895 52.0 540.052795 999.0 835.157715 346.0 957.15387 80.0 957.188171 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352008 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 332.1269 Da; putative annotation: N/A; putative formula: C19H24OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352008 SCANS=30469 57.0336 213.0 59.0126 358.0 71.013 164.0 72.992104 247.0 73.028503 910.0 78.958099 147.0 80.964302 179.0 83.013496 210.0 85.029099 286.0 87.008698 381.0 91.002701 668.0 95.050003 212.0 96.960403 167.0 96.969498 239.0 97.029297 223.0 97.065598 214.0 99.0084 208.0 99.0448 217.0 101.024696 309.0 111.009804 139.0 111.045303 155.0 112.986298 157.0 113.025101 313.0 113.061501 190.0 121.067101 206.0 125.024399 220.0 137.061203 179.0 139.041397 209.0 151.039902 181.0 163.077393 194.0 175.078293 154.0 189.091797 188.0 195.065506 140.0 241.123993 208.0 243.103699 183.0 259.13681 147.0 275.092712 197.0 301.145905 198.0 317.138489 180.0 319.124695 193.0 329.137207 196.0 331.11731 175.0 359.1521 194.0 361.168488 188.0 373.172913 166.0 403.179901 267.0 479.138885 137.0 479.205414 777.0 481.165009 221.0 525.193176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352009 PEPMASS=521.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Khelloside (delta mass: 114.0298 Da; putative annotation: N/A; putative formula: CH2N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_B_FrNEG:scan:4309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352009 SCANS=30470 59.013401 110.0 59.013599 106.0 71.012901 296.0 71.013199 627.0 71.013496 980.0 71.013802 999.0 71.014 648.0 71.014297 315.0 72.992599 125.0 72.992897 147.0 72.993202 123.0 73.028999 108.0 73.029297 116.0 73.029602 88.0 83.013603 104.0 83.013901 120.0 83.014297 98.0 85.0289 96.0 85.029297 149.0 85.029701 164.0 85.029999 130.0 87.008698 103.0 87.009102 90.0 93.045197 189.0 93.0457 304.0 93.046097 318.0 93.046501 204.0 93.046898 94.0 97.029198 100.0 97.029701 97.0 101.023399 141.0 101.023804 272.0 101.0243 390.0 101.024803 331.0 101.025299 192.0 113.023903 128.0 113.024498 155.0 113.025002 131.0 154.060593 106.0 154.061493 215.0 154.062393 251.0 154.063293 129.0 161.045593 99.0 221.067001 88.0 221.068604 85.0 361.104492 90.0 479.9664 85.0 479.971405 97.0 479.97641 86.0 521.141785 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352010 PEPMASS=847.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 344.0741 Da; putative annotation: N/A; putative formula: C14H16O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:5250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352010 SCANS=30471 179.020996 171.0 247.006699 171.0 263.074493 171.0 283.035889 200.0 306.092896 171.0 325.049591 799.0 332.987701 171.0 343.069611 171.0 367.074707 171.0 380.981995 171.0 385.077393 999.0 388.438293 171.0 427.076385 171.0 445.115906 599.0 448.079895 171.0 449.422485 171.0 480.99411 171.0 487.109985 200.0 504.271698 171.0 504.950409 171.0 505.136688 599.0 547.14502 200.0 563.378113 171.0 565.12738 599.0 567.883728 171.0 580.989624 171.0 583.091675 171.0 607.1651 400.0 625.073975 171.0 667.178894 799.0 691.211975 200.0 693.882202 171.0 698.963196 171.0 727.190674 400.0 787.197815 400.0 787.556702 171.0 847.389282 171.0 847.647095 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352011 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 240.1161 Da; putative annotation: N/A; putative formula: C9H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:3276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352011 SCANS=30472 55.017899 173.0 57.033501 160.0 59.012798 324.0 71.012703 209.0 72.991997 183.0 73.028503 999.0 75.0075 199.0 78.957802 227.0 79.956299 476.0 80.964104 669.0 81.033401 166.0 83.012604 153.0 85.028297 227.0 87.0075 313.0 87.043999 190.0 95.049004 197.0 97.028297 280.0 97.999603 167.0 99.007599 299.0 101.0233 200.0 107.049103 173.0 109.028099 155.0 111.007698 215.0 111.044098 245.0 113.023003 281.0 113.059502 180.0 115.919403 203.0 116.927498 313.0 123.0439 215.0 125.0233 258.0 125.059402 157.0 126.903702 144.0 127.039101 152.0 137.059601 235.0 139.038895 233.0 149.060104 154.0 151.039001 166.0 151.075607 175.0 153.054001 196.0 160.841904 151.0 163.075699 153.0 165.055298 189.0 165.090897 145.0 177.054504 152.0 187.075806 195.0 203.070297 170.0 219.018097 319.0 219.045197 350.0 257.117615 149.0 581.185791 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352012 PEPMASS=292.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 86.0419 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF1_NEG:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352012 SCANS=30473 51.691002 22.0 61.1632 24.0 61.619499 22.0 69.926201 21.0 71.0131 63.0 77.748802 20.0 85.028801 65.0 87.008003 60.0 89.023697 59.0 99.007896 47.0 101.3946 23.0 102.794296 23.0 110.096703 77.0 113.023499 85.0 114.055397 999.0 129.018402 73.0 130.086197 43.0 131.034195 46.0 145.303299 26.0 152.1073 54.0 170.117294 25.0 172.097 140.0 184.973801 27.0 208.860794 25.0 213.419495 26.0 216.581299 24.0 233.586304 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352013 PEPMASS=647.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 304.1538 Da; putative annotation: N/A; putative formula: C15H20N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352013 SCANS=30474 54.151199 88.0 59.012798 439.0 61.0285 120.0 63.897301 76.0 63.944401 74.0 69.0336 144.0 71.012901 469.0 72.991997 168.0 73.028603 135.0 75.007896 999.0 76.082901 97.0 79.0177 185.0 79.956299 95.0 81.033401 112.0 83.012901 269.0 85.028503 242.0 89.023399 272.0 95.012604 124.0 97.017998 74.0 97.028503 372.0 99.007896 260.0 101.023499 259.0 105.054802 99.0 109.028397 169.0 112.015602 122.0 113.023598 128.0 125.024101 202.0 125.762703 96.0 127.039299 159.0 136.579605 76.0 139.039505 107.0 162.753204 91.0 191.055099 113.0 273.928009 81.0 303.144592 137.0 303.177307 101.0 615.288086 669.0 616.289612 149.0 647.303284 585.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352014 PEPMASS=1013.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 852.508 Da; putative annotation: N/A; putative formula: C55H68N2O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2923 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352014 SCANS=30475 71.012299 168.0 72.413902 23.0 72.991699 57.0 73.027901 93.0 79.017601 23.0 83.012299 330.0 85.027901 48.0 85.999397 329.0 87.007202 65.0 89.022903 88.0 90.039497 19.0 91.944199 52.0 95.012299 53.0 95.550903 17.0 97.028 77.0 99.007301 999.0 101.022903 321.0 111.007698 22.0 112.015404 26.0 113.022903 181.0 113.9944 72.0 114.0308 54.0 115.038696 424.0 119.033501 166.0 124.015099 56.0 125.023003 170.0 127.038498 54.0 128.625198 19.0 140.244293 23.0 141.018494 21.0 143.0336 186.0 193.070694 112.0 271.459686 20.0 303.55191 21.0 303.628906 22.0 375.056091 30.0 433.243988 26.0 713.446777 139.0 731.459229 153.0 773.47052 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352015 PEPMASS=683.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 520.1799 Da; putative annotation: N/A; putative formula: C36H20N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352015 SCANS=30476 59.012402 226.0 71.012398 621.0 73.027901 22.0 85.028099 32.0 87.0075 13.0 89.023003 360.0 95.012604 19.0 97.028099 172.0 99.007401 15.0 101.023102 229.0 101.029602 17.0 113.023102 159.0 115.038803 478.0 119.033699 163.0 125.023499 15.0 131.033798 15.0 143.0336 32.0 149.044403 14.0 161.044403 43.0 163.060303 128.0 179.055695 42.0 259.082214 999.0 277.092804 227.0 423.152008 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352016 PEPMASS=375.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 194.0579 Da; putative annotation: N/A; putative formula: C10H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352016 SCANS=30477 55.4981 106.0 57.0336 166.0 59.012798 394.0 60.4473 102.0 69.033699 105.0 71.012802 276.0 72.992104 490.0 73.028503 492.0 75.007797 270.0 78.985199 114.0 80.964203 197.0 83.049103 164.0 85.028702 325.0 87.007698 529.0 87.044403 115.0 89.023499 125.0 95.049301 109.0 97.028503 207.0 99.007401 133.0 99.044098 218.0 101.023598 268.0 103.0028 155.0 109.064499 143.0 111.044098 248.0 113.023598 166.0 113.059303 161.0 115.039299 245.0 117.018501 135.0 121.064598 122.0 123.044296 156.0 123.080498 105.0 124.039001 134.0 125.023697 147.0 125.059502 174.0 127.039001 135.0 137.059692 248.0 149.059692 179.0 150.0289 117.0 151.076599 144.0 153.056 118.0 165.055603 173.0 211.058502 101.0 225.697403 165.0 284.882385 109.0 303.138092 120.0 331.133087 214.0 339.107788 235.0 357.118988 287.0 375.0802 273.0 375.12619 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352017 PEPMASS=707.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:4 (delta mass: 150.0082 Da; putative annotation: N/A; putative formula: C4H7O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:Solvent6:scan:10526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352017 SCANS=30478 78.957199 65.0 92.190697 11.0 109.498703 11.0 110.983704 92.0 152.994202 20.0 164.562607 10.0 167.009796 61.0 241.217194 18.0 255.231903 19.0 277.216705 924.0 277.248688 16.0 278.220215 46.0 279.232513 999.0 301.882385 12.0 395.470886 12.0 445.234985 15.0 447.250488 22.0 500.302795 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352018 PEPMASS=325.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to L-Glutamine from NIST14 (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4895:FRAG_VL_NEG:scan:5063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352018 SCANS=30479 72.008904 27.0 74.024002 28.0 74.0243 44.0 74.024597 48.0 74.024902 32.0 82.029701 26.0 84.044502 30.0 84.044899 57.0 84.045303 87.0 84.045601 86.0 84.045998 54.0 101.0718 34.0 101.072304 30.0 102.0532 32.0 102.053703 56.0 102.054199 107.0 102.054703 267.0 102.055199 569.0 102.055603 902.0 102.056099 999.0 102.056602 679.0 102.057098 344.0 102.057602 69.0 127.049698 52.0 127.050301 100.0 127.051003 149.0 127.051697 141.0 127.052399 87.0 127.053101 37.0 128.032501 26.0 128.033203 66.0 128.033905 180.0 128.034607 312.0 128.035202 418.0 128.035904 338.0 128.036606 198.0 128.037292 64.0 145.060394 52.0 145.061203 85.0 145.062103 98.0 145.062897 70.0 145.063705 37.0 146.043793 36.0 146.044601 75.0 146.045502 117.0 146.046295 120.0 146.047104 78.0 146.048004 38.0 183.011902 31.0 183.013 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352019 PEPMASS=337.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 157.9833 Da; putative annotation: N/A; putative formula: C2H2N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352019 SCANS=30480 43.018101 62.0 44.9944 185.0 57.0326 123.0 58.8339 62.0 59.011902 854.0 61.983898 246.0 71.012802 308.0 72.992401 123.0 75.007599 62.0 78.999298 62.0 79.956497 62.0 85.028503 185.0 87.004402 515.0 89.021599 246.0 95.0159 123.0 96.957298 475.0 101.023201 185.0 108.025299 123.0 109.0252 123.0 111.0093 62.0 113.021797 519.0 115.077904 361.0 125.053001 62.0 129.091003 308.0 137.028793 123.0 161.042496 62.0 166.990707 123.0 169.082108 123.0 171.972595 62.0 172.954407 62.0 177.042603 62.0 187.091995 123.0 189.044403 62.0 192.004593 62.0 192.983398 62.0 194.934692 62.0 195.134903 62.0 200.979202 62.0 201.994598 62.0 209.021606 62.0 232.982697 308.0 236.898895 123.0 239.9673 123.0 241.2164 770.0 255.2285 999.0 257.075195 493.0 283.269806 480.0 337.033508 123.0 337.201294 924.0 337.309692 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352020 PEPMASS=367.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352020 SCANS=30481 57.0336 146.0 59.012798 288.0 69.033798 95.0 71.012802 266.0 72.992104 272.0 73.028397 204.0 75.007698 753.0 81.033501 178.0 83.012604 100.0 83.049103 67.0 85.028503 967.0 87.008102 309.0 87.0438 74.0 89.0233 91.0 95.012604 159.0 95.049599 70.0 97.028503 139.0 99.007698 254.0 99.0439 350.0 101.023201 228.0 109.028702 160.0 111.044998 60.0 112.015999 92.0 112.039497 70.0 113.023499 465.0 117.018501 64.0 121.064697 71.0 125.023697 104.0 125.8722 68.0 127.038803 137.0 127.635597 61.0 129.018295 84.0 131.034607 64.0 141.055298 66.0 143.034805 93.0 145.049606 69.0 152.071396 77.0 157.049393 104.0 163.075699 74.0 177.075897 275.0 209.044601 79.0 217.121399 71.0 220.205795 157.0 220.233002 233.0 264.577301 72.0 305.110992 130.0 313.264099 66.0 323.117889 114.0 349.104889 127.0 367.120514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352021 PEPMASS=302.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 89.0152 Da; putative annotation: N/A; putative formula: CH4N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:9909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352021 SCANS=30482 167.093307 17.0 183.117401 142.0 184.121002 17.0 201.127594 999.0 202.133194 185.0 212.143005 66.0 213.127304 125.0 214.134598 19.0 240.140503 40.0 256.131805 110.0 257.143188 31.0 258.149597 686.0 259.071594 21.0 259.151611 115.0 285.171509 22.0 299.021606 30.0 302.137207 156.0 302.201508 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352022 PEPMASS=339.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 143.0561 Da; putative annotation: N/A; putative formula: C2H5N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC5_neg:scan:2500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352022 SCANS=30483 85.029404 18.0 89.024498 39.0 89.182999 14.0 108.045097 20.0 118.031898 16.0 119.032097 17.0 122.036797 13.0 131.072098 13.0 134.0383 53.0 134.061096 35.0 135.045303 726.0 135.3396 13.0 136.049805 34.0 143.0616 15.0 146.938995 13.0 158.049194 46.0 159.056595 237.0 160.059204 14.0 173.071594 198.0 177.066605 65.0 179.035507 999.0 180.039795 56.0 191.080902 58.0 192.088104 29.0 193.053406 12.0 196.061203 55.0 205.0625 279.0 206.066696 22.0 218.014999 12.0 219.077805 285.0 220.062805 34.0 220.082504 33.0 245.092102 18.0 250.073807 74.0 251.077301 14.0 291.144409 15.0 292.086487 16.0 293.124695 16.0 304.085114 24.0 311.126892 25.0 321.111511 19.0 322.091003 19.0 338.159393 18.0 339.119598 156.0 339.150513 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352023 PEPMASS=306.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 155.06 Da; putative annotation: N/A; putative formula: C8H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352023 SCANS=30484 59.012798 208.0 71.012802 284.0 72.992203 179.0 73.028503 119.0 75.007797 167.0 78.958 153.0 79.956398 76.0 80.964203 261.0 81.033501 77.0 83.012802 74.0 85.028503 167.0 87.007797 389.0 89.023399 999.0 96.959099 114.0 97.028503 114.0 99.007698 92.0 100.039497 178.0 101.023399 152.0 102.955902 104.0 103.919296 354.0 111.043999 109.0 112.039398 161.0 113.023499 170.0 115.919701 115.0 116.927399 104.0 123.044296 97.0 123.945602 86.0 124.039299 123.0 125.023598 99.0 127.0392 106.0 129.018402 147.0 130.982895 68.0 136.039505 73.0 140.034302 92.0 141.054901 69.0 143.034302 229.0 144.944794 76.0 146.960098 86.0 154.050201 115.0 158.977707 92.0 174.955597 252.0 193.860199 90.0 214.926193 172.0 260.932312 90.0 262.014191 71.0 263.103485 113.0 264.108795 81.0 278.942596 117.0 305.114594 67.0 306.120697 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352024 PEPMASS=225.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 48.0935 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002796:QCDDA_SCAN1_01_C18neg:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352024 SCANS=30485 50.638401 59.0 65.094902 60.0 79.106598 58.0 79.961098 70.0 82.883003 67.0 93.688499 76.0 95.890701 70.0 96.9589 117.0 109.039101 103.0 111.055 254.0 112.111801 157.0 124.111801 216.0 130.591904 66.0 133.644806 75.0 177.451508 75.0 179.1185 97.0 181.133698 999.0 195.227402 76.0 216.817795 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352025 PEPMASS=821.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 646.4074 Da; putative annotation: N/A; putative formula: C31H59N4O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:6918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352025 SCANS=30486 59.012402 192.0 67.275299 54.0 70.004601 56.0 71.012299 268.0 72.988098 88.0 72.991699 999.0 75.007301 469.0 75.076103 59.0 83.012299 94.0 83.292099 54.0 85.028099 427.0 87.006897 91.0 91.798698 239.0 94.146004 62.0 95.012398 122.0 99.007401 470.0 102.0737 62.0 102.114799 73.0 108.822197 61.0 111.007301 164.0 113.022903 435.0 115.002197 83.0 116.927299 98.0 117.017899 130.0 129.017807 167.0 135.043793 352.0 136.046494 86.0 157.012604 88.0 158.337296 54.0 161.023193 111.0 179.034302 88.0 181.7892 62.0 184.819397 55.0 273.115997 61.0 275.423492 64.0 408.368713 82.0 408.746185 62.0 455.351105 127.0 475.626801 65.0 517.609314 60.0 523.377686 90.0 613.374023 86.0 670.033997 78.0 737.110901 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352026 PEPMASS=843.682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 664.626 Da; putative annotation: N/A; putative formula: C39H81N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10016 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352026 SCANS=30487 59.012699 83.0 61.987099 11.0 71.012802 67.0 89.023399 153.0 101.023499 64.0 113.023903 52.0 119.034203 90.0 143.034698 18.0 161.045303 39.0 179.055893 100.0 473.303192 28.0 474.305389 18.0 648.631104 40.0 755.565186 12.0 756.56543 217.0 783.659973 110.0 810.68457 999.0 843.587219 87.0 843.737671 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352027 PEPMASS=815.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.5692 Da; putative annotation: N/A; putative formula: C40H76O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352027 SCANS=30488 59.012798 87.0 71.012703 86.0 73.028297 22.0 78.958099 12.0 85.028397 17.0 87.0084 13.0 89.023598 99.0 96.731003 20.0 101.023804 155.0 113.024101 80.0 114.384201 10.0 119.0345 22.0 139.689697 10.0 143.034195 17.0 152.995407 11.0 161.045303 103.0 179.055298 14.0 230.490799 12.0 255.233398 24.0 281.248108 14.0 283.263702 91.0 309.27951 999.0 310.283691 19.0 337.310791 121.0 423.020508 12.0 449.311615 14.0 477.34259 158.0 497.672913 12.0 724.004211 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352028 PEPMASS=543.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 280.0696 Da; putative annotation: N/A; putative formula: C12H12N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352028 SCANS=30489 59.012402 430.0 71.012398 271.0 73.028 35.0 75.604797 31.0 83.048698 32.0 85.028 80.0 89.023102 373.0 96.959099 30.0 97.999802 32.0 99.007401 45.0 101.023201 74.0 109.0644 38.0 113.023102 56.0 123.530899 35.0 130.934998 35.0 131.034393 32.0 151.039093 36.0 153.054993 83.0 157.085999 57.0 166.026306 33.0 181.049698 45.0 187.063705 32.0 187.097397 33.0 194.057205 34.0 209.081497 38.0 214.386597 32.0 222.089798 67.0 227.092102 46.0 230.095703 41.0 231.102097 45.0 245.083206 59.0 246.1259 51.0 248.105804 172.0 260.105988 94.0 263.129211 999.0 275.128387 251.0 275.455292 33.0 277.108887 103.0 290.117188 35.0 293.109589 38.0 293.139587 155.0 307.119598 252.0 313.146912 32.0 319.119293 32.0 323.151703 46.0 337.131012 161.0 349.130493 111.0 372.553101 33.0 499.179688 194.0 543.173584 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352029 PEPMASS=1017.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.4925 Da; putative annotation: N/A; putative formula: C39H62N14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352029 SCANS=30490 71.015099 72.0 83.012703 48.0 85.028603 36.0 89.023399 136.0 94.997299 55.0 99.006203 32.0 99.0439 44.0 101.0261 415.0 112.014099 41.0 113.025398 221.0 119.034698 84.0 125.031403 38.0 131.035202 42.0 143.034393 55.0 149.044601 60.0 159.027802 33.0 161.045303 178.0 174.956604 37.0 177.056503 40.0 179.055099 32.0 181.976395 45.0 214.966904 41.0 221.063095 51.0 247.091202 23.0 321.096985 45.0 356.512695 22.0 441.336487 45.0 458.564392 23.0 473.370209 43.0 474.374298 34.0 479.183289 49.0 495.348602 29.0 503.366211 27.0 605.405701 29.0 635.420471 85.0 636.420471 59.0 749.468872 30.0 767.463379 176.0 779.452576 28.0 810.455688 23.0 821.588623 35.0 829.768311 27.0 911.504028 112.0 929.51532 127.0 930.525513 91.0 971.402527 22.0 971.52948 999.0 972.525879 249.0 1015.515198 23.0 1017.472778 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352030 PEPMASS=872.633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.5766 Da; putative annotation: N/A; putative formula: C39H75N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352030 SCANS=30491 80.717499 31.0 85.028397 95.0 87.007797 41.0 87.673203 32.0 89.023499 999.0 95.012497 59.0 101.016403 51.0 101.023399 760.0 106.2845 27.0 113.023499 401.0 119.033897 253.0 129.953293 27.0 131.034195 60.0 143.034195 96.0 149.043793 38.0 161.044006 46.0 173.0186 30.0 179.054993 74.0 215.819107 54.0 281.248993 48.0 305.0354 59.0 357.276611 41.0 365.341492 80.0 383.533112 31.0 408.38089 58.0 420.384491 399.0 502.508209 35.0 664.622986 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352031 PEPMASS=517.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 324.2099 Da; putative annotation: N/A; putative formula: C15H28N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T5_neg_1:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352031 SCANS=30492 57.033798 225.0 59.012901 585.0 71.012802 194.0 71.049301 145.0 72.992302 229.0 73.028603 164.0 78.917801 117.0 79.956497 167.0 80.915802 135.0 80.964401 163.0 83.049301 202.0 85.028702 141.0 87.007698 190.0 87.043999 168.0 95.049301 99.0 96.959198 256.0 97.0289 126.0 97.064796 175.0 99.044601 215.0 107.049004 104.0 113.059898 97.0 115.038597 123.0 116.927803 143.0 123.044098 179.0 123.080902 190.0 125.0243 99.0 125.059898 133.0 126.904404 172.0 135.080704 100.0 137.060303 201.0 137.096207 125.0 139.075394 130.0 149.060501 138.0 149.097198 119.0 151.075897 166.0 153.054398 104.0 161.096802 107.0 163.0755 131.0 165.091599 193.0 177.091797 99.0 189.091599 118.0 203.107697 98.0 205.122604 130.0 225.117905 126.0 341.210205 105.0 429.221588 101.0 473.257507 102.0 517.196106 129.0 517.234314 108.0 517.312317 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352032 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 180.0792 Da; putative annotation: N/A; putative formula: C10H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352032 SCANS=30493 57.033699 161.0 59.012901 389.0 69.033302 138.0 71.012802 182.0 72.991997 308.0 73.028603 333.0 75.007797 322.0 78.984901 113.0 81.0336 75.0 83.012497 116.0 83.049301 195.0 85.028503 294.0 87.007698 241.0 87.0439 122.0 89.023697 86.0 95.049103 149.0 97.028297 121.0 99.007797 118.0 99.044403 174.0 100.039299 88.0 101.023399 237.0 107.048798 98.0 109.028603 138.0 109.065201 102.0 111.044098 121.0 113.023399 207.0 113.060303 102.0 115.038902 123.0 123.044601 151.0 125.023903 82.0 125.059303 132.0 126.904099 107.0 127.0392 127.0 137.060303 89.0 139.039398 120.0 145.049805 85.0 151.075699 109.0 153.054993 109.0 179.071304 81.0 201.0923 71.0 225.681702 78.0 225.703293 92.0 257.118896 76.0 297.010712 71.0 305.075195 71.0 347.119507 202.0 355.139587 138.0 373.150513 139.0 391.109985 394.0 391.165192 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352033 PEPMASS=215.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 36.0839 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:4745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352033 SCANS=30494 59.012501 85.0 59.012901 141.0 59.013302 163.0 59.013802 113.0 71.011803 93.0 71.012398 280.0 71.012901 481.0 71.013496 625.0 71.014099 484.0 71.014603 280.0 71.015198 87.0 83.012703 82.0 83.013496 123.0 83.014198 112.0 89.022301 86.0 89.023003 197.0 89.023804 316.0 89.024597 333.0 89.025398 220.0 89.026199 109.0 101.021797 242.0 101.022797 564.0 101.023697 913.0 101.024696 999.0 101.025703 678.0 101.026604 350.0 101.027603 99.0 119.032097 64.0 119.033302 121.0 119.0345 170.0 119.035797 144.0 119.037003 84.0 131.034302 62.0 173.124695 211.0 173.126801 398.0 173.128998 569.0 173.131195 492.0 173.133301 297.0 173.135498 117.0 179.054092 103.0 179.056396 124.0 179.058594 87.0 215.087799 85.0 215.090698 134.0 215.093704 140.0 215.096695 92.0 215.135498 108.0 215.138504 176.0 215.141495 183.0 215.144501 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352034 PEPMASS=474.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 135.6713 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_4-:scan:12656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352034 SCANS=30495 59.3605 77.0 100.925903 76.0 142.543304 69.0 259.184204 81.0 339.16391 71.0 412.827698 999.0 456.834412 281.0 474.839294 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352035 PEPMASS=455.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 322.1071 Da; putative annotation: N/A; putative formula: C10H14N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Chance_pooled_QC_NEG_2:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352035 SCANS=30496 50.569099 64.0 50.573101 47.0 57.034901 56.0 59.014 171.0 72.9935 92.0 73.0299 73.0 83.050697 61.0 85.029999 59.0 87.009003 100.0 95.050903 45.0 97.030197 57.0 97.066597 45.0 99.045502 56.0 109.066704 63.0 111.045799 52.0 115.040802 50.0 116.072403 73.0 121.066299 52.0 125.025398 56.0 125.061897 46.0 135.082001 50.0 137.061295 50.0 139.040497 45.0 149.098007 46.0 163.077805 54.0 175.113907 74.0 191.108597 72.0 201.129395 51.0 203.108704 49.0 217.124603 66.0 217.1604 82.0 243.140503 86.0 261.115204 58.0 261.150909 163.0 279.162201 52.0 287.129486 81.0 305.141388 162.0 323.153809 80.0 331.121185 62.0 349.123199 130.0 349.1716 63.0 367.132904 90.0 367.181793 55.0 393.108307 168.0 393.164215 78.0 411.120697 213.0 411.171387 98.0 437.109589 226.0 455.128693 999.0 455.322998 441.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352036 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 147.0382 Da; putative annotation: N/A; putative formula: C4H10N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352036 SCANS=30497 84.992798 34.0 95.013298 23.0 111.0084 24.0 112.987999 142.0 119.050102 15.0 123.008598 19.0 125.995399 30.0 152.011597 56.0 156.006897 25.0 167.035095 24.0 177.019302 34.0 184.001099 11.0 186.069 28.0 188.047897 174.0 201.091995 125.0 203.071304 383.0 229.050705 50.0 231.029495 16.0 245.081802 193.0 258.053406 33.0 273.043213 43.0 273.076691 999.0 291.086792 12.0 317.066498 556.0 317.160614 57.0 317.196808 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352037 PEPMASS=252.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 62.025 Da; putative annotation: N/A; putative formula: C4H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep2:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352037 SCANS=30498 149.062607 83.0 149.206894 20.0 151.039398 37.0 164.085403 94.0 179.058899 230.0 190.101196 50.0 192.986603 39.0 194.081696 999.0 194.276901 18.0 194.419998 18.0 195.085495 35.0 207.138306 42.0 211.046402 92.0 212.050797 42.0 218.078903 22.0 234.113098 70.0 252.122299 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352038 PEPMASS=368.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 173.8462 Da; putative annotation: N/A; putative formula: H-1OPS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098429_n:scan:105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352038 SCANS=30499 59.012402 213.0 61.986801 132.0 71.012398 469.0 72.9916 102.0 73.028 114.0 75.007301 999.0 85.008698 160.0 85.028198 253.0 87.007103 89.0 89.022903 253.0 95.012497 62.0 96.958702 191.0 97.027901 88.0 99.007202 74.0 101.023102 251.0 105.017899 100.0 113.023102 566.0 114.026497 144.0 115.0196 211.0 116.022499 76.0 119.033699 122.0 125.023102 133.0 129.017899 103.0 131.033798 82.0 143.033997 158.0 145.030396 103.0 157.030594 244.0 158.033401 97.0 161.044205 74.0 164.934799 590.0 165.038895 84.0 174.954697 78.0 186.928696 305.0 187.040405 216.0 188.045395 193.0 195.050995 79.0 205.051498 67.0 207.068298 230.0 216.939407 126.0 232.921906 913.0 254.855194 78.0 277.074585 79.0 278.076385 172.0 279.084991 123.0 284.930695 65.0 300.849701 74.0 300.90799 61.0 323.097687 82.0 368.10849 407.0 369.11441 340.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352039 PEPMASS=253.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 85.0395 Da; putative annotation: N/A; putative formula: CH3N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352039 SCANS=30500 57.033901 31.0 65.039101 22.0 67.018402 33.0 79.055099 33.0 81.034302 595.0 82.037804 28.0 92.041702 43.0 93.034599 155.0 95.013702 36.0 95.025101 33.0 95.050201 59.0 107.044601 23.0 108.016296 50.0 109.021103 154.0 121.013802 102.0 121.0504 56.0 122.021797 267.0 123.029404 999.0 123.0653 35.0 124.033997 48.0 135.029694 81.0 136.039001 181.0 137.0103 33.0 137.046997 98.0 141.077805 95.0 147.031693 22.0 147.067795 111.0 149.048203 35.0 149.084793 42.0 150.055603 74.0 154.014008 27.0 165.044296 534.0 165.080597 178.0 166.015701 201.0 166.047699 40.0 183.094406 18.0 185.072296 21.0 191.025208 58.0 191.061493 44.0 191.098007 59.0 194.086807 53.0 207.095795 19.0 209.037994 88.0 209.110992 537.0 209.158005 19.0 210.115204 48.0 235.057297 35.0 235.093506 36.0 253.069595 117.0 253.105194 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352040 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 200.0687 Da; putative annotation: N/A; putative formula: C4H9N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352040 SCANS=30501 57.0336 91.0 59.012798 325.0 68.4356 61.0 69.033501 140.0 71.012901 250.0 72.992302 164.0 73.028702 235.0 75.007797 138.0 78.9851 66.0 80.552803 62.0 81.033699 78.0 83.0495 158.0 85.028397 274.0 87.007698 207.0 87.044403 97.0 89.023598 78.0 97.028503 199.0 99.044296 218.0 101.023598 178.0 109.028702 105.0 111.044502 113.0 113.023697 162.0 115.0028 149.0 115.039299 141.0 123.044403 95.0 125.059898 72.0 127.038597 126.0 129.056 59.0 131.034195 78.0 137.059998 130.0 141.054398 94.0 145.0495 76.0 149.061096 63.0 153.054794 64.0 162.054398 62.0 162.838196 75.0 165.055801 77.0 177.054306 62.0 214.122803 70.0 220.762405 272.0 227.412994 61.0 244.097 67.0 257.1297 76.0 301.120209 140.0 319.129913 393.0 327.108704 162.0 327.147095 109.0 345.116699 93.0 363.120789 999.0 363.166504 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352041 PEPMASS=381.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 40.0286 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:5324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352041 SCANS=30502 52.722401 30.0 57.033199 74.0 59.010101 36.0 59.0126 451.0 63.8279 27.0 69.032997 26.0 71.012398 254.0 72.991798 59.0 73.028198 42.0 75.007301 179.0 79.956001 254.0 80.158096 27.0 80.963699 999.0 83.012299 40.0 85.028099 452.0 85.045303 27.0 87.007301 145.0 89.023003 112.0 91.053596 61.0 95.012497 128.0 96.958702 305.0 99.007103 180.0 103.002403 55.0 107.048897 131.0 113.023003 309.0 115.002502 40.0 117.018097 78.0 133.065094 59.0 134.035995 31.0 135.043793 163.0 137.526306 30.0 149.059692 194.0 169.177902 33.0 177.055099 93.0 204.042007 78.0 205.049805 192.0 205.086502 105.0 355.127014 34.0 381.08609 80.0 381.13681 876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352042 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 128.0475 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352042 SCANS=30503 56.2509 98.0 59.012798 710.0 63.334599 107.0 71.012703 183.0 71.049103 128.0 72.991997 276.0 73.028397 210.0 75.007698 298.0 83.049004 175.0 85.028503 352.0 87.007599 186.0 87.044296 112.0 89.023499 501.0 99.044197 175.0 101.023102 308.0 103.649498 124.0 107.048897 143.0 112.803101 98.0 113.023102 131.0 115.038696 214.0 123.0438 247.0 125.059898 208.0 127.038597 132.0 129.018097 139.0 136.318405 100.0 149.060104 347.0 157.049301 146.0 164.835999 121.0 199.098206 178.0 204.102997 135.0 220.518402 478.0 221.650803 104.0 247.108093 138.0 273.092896 113.0 285.2099 112.0 291.106293 999.0 291.144104 839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352043 PEPMASS=677.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 484.3546 Da; putative annotation: N/A; putative formula: C31H48O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352043 SCANS=30504 53.188301 93.0 54.9058 81.0 57.198101 96.0 59.012402 329.0 61.9869 244.0 62.572701 80.0 65.950897 87.0 66.2024 93.0 69.333199 77.0 71.012199 393.0 73.028 176.0 74.866402 74.0 84.709999 84.0 85.027802 147.0 89.022797 96.0 93.216202 95.0 101.022903 463.0 109.028099 120.0 113.022797 169.0 116.927299 147.0 121.600403 81.0 121.7239 106.0 135.044098 863.0 140.201797 97.0 147.301407 110.0 161.023697 185.0 162.244003 94.0 175.020294 88.0 179.033997 999.0 193.049606 134.0 232.728394 106.0 300.463196 102.0 300.602295 113.0 351.39679 93.0 407.223206 144.0 407.955292 93.0 427.914398 99.0 469.330994 203.0 631.384888 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352044 PEPMASS=621.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 150.0319 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:8153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352044 SCANS=30505 68.996803 159.0 69.044502 56.0 78.957703 136.0 79.017403 74.0 82.991096 54.0 111.167 64.0 133.063995 90.0 165.018295 173.0 166.026093 135.0 166.480103 57.0 167.033997 183.0 177.017899 143.0 179.033096 76.0 181.013306 85.0 193.012802 161.0 194.021698 147.0 205.013107 417.0 207.029007 673.0 221.082001 72.0 230.008102 57.0 235.062103 79.0 237.073898 77.0 247.061401 109.0 249.075897 638.0 306.424713 57.0 330.444214 69.0 371.185394 211.0 371.223114 150.0 385.201202 342.0 406.789886 60.0 453.267609 71.0 621.387817 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352045 PEPMASS=306.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_64_st2a_FR_6h_5ul_ddms2:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352045 SCANS=30506 55.158501 28.0 55.285702 32.0 59.0126 999.0 61.383499 30.0 67.957199 29.0 71.012604 433.0 75.007896 30.0 75.816498 29.0 77.221497 31.0 85.028198 70.0 89.023201 313.0 94.238098 35.0 95.012299 33.0 96.751099 35.0 97.198097 31.0 101.023201 204.0 106.132401 30.0 107.008003 32.0 113.023003 108.0 118.175598 34.0 119.0336 117.0 119.036797 31.0 122.023499 194.0 128.033997 61.0 133.587601 30.0 134.002502 35.0 143.0448 51.0 167.076599 34.0 188.5923 33.0 218.870804 56.0 218.878204 37.0 244.197205 35.0 247.395599 32.0 256.581787 32.0 260.121094 35.0 266.319397 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352046 PEPMASS=463.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 122.0648 Da; putative annotation: N/A; putative formula: C8H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352046 SCANS=30507 51.7057 112.0 55.150799 108.0 57.033699 163.0 59.012901 452.0 69.033501 140.0 71.012802 201.0 72.992104 367.0 73.028503 444.0 75.007599 201.0 77.830101 110.0 80.963997 145.0 85.028397 334.0 87.008202 176.0 87.044197 128.0 90.106903 143.0 97.028603 219.0 99.043999 121.0 101.023697 156.0 102.119499 120.0 111.043602 111.0 113.023804 143.0 115.039597 147.0 123.044296 285.0 125.023598 148.0 125.060097 127.0 138.054596 143.0 139.075607 158.0 151.075699 120.0 153.583298 141.0 175.074295 137.0 219.332794 999.0 303.151611 212.0 317.799408 127.0 463.16861 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352047 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 404.148 Da; putative annotation: N/A; putative formula: C22H28O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352047 SCANS=30508 59.012798 371.0 66.380798 146.0 69.0336 164.0 71.012802 170.0 72.992104 617.0 73.028397 954.0 75.007896 389.0 78.958199 247.0 79.524002 154.0 79.956398 522.0 80.964302 651.0 83.012604 200.0 83.049004 169.0 85.028503 320.0 87.007599 306.0 87.044601 162.0 95.0494 154.0 97.028702 268.0 99.007599 304.0 101.023201 350.0 107.048599 201.0 109.028297 170.0 111.007896 199.0 111.0439 242.0 113.023697 374.0 113.0597 152.0 115.919197 160.0 116.927597 185.0 121.064697 261.0 123.044403 318.0 125.0233 273.0 139.0392 215.0 143.034897 164.0 151.039703 147.0 153.055298 246.0 163.075302 176.0 165.054504 148.0 175.0401 167.0 175.076202 179.0 177.092499 170.0 179.070404 154.0 189.055893 193.0 203.071701 263.0 218.264297 146.0 218.507202 502.0 218.533997 999.0 299.128693 172.0 303.145294 246.0 314.840515 146.0 565.198425 784.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352048 PEPMASS=553.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 390.1324 Da; putative annotation: N/A; putative formula: C21H26O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352048 SCANS=30509 57.0336 236.0 59.013 517.0 69.0336 202.0 71.0131 252.0 72.992203 450.0 73.028603 999.0 75.008102 417.0 81.033699 169.0 83.012901 238.0 85.028397 250.0 87.007896 410.0 87.044296 145.0 95.049103 318.0 97.028503 287.0 99.008003 363.0 99.044296 236.0 101.023499 235.0 107.0495 166.0 109.028801 257.0 109.064796 156.0 111.008003 273.0 111.044296 360.0 113.023499 284.0 113.060402 228.0 115.038696 243.0 116.927498 290.0 121.065498 146.0 123.044296 294.0 125.023499 301.0 129.018997 160.0 135.044907 213.0 135.080795 280.0 137.059799 230.0 139.039505 239.0 145.051102 186.0 147.044495 181.0 149.060806 166.0 151.039902 165.0 159.080704 153.0 165.055298 173.0 175.075699 266.0 179.071594 186.0 193.086395 164.0 199.1147 142.0 217.086197 176.0 222.275101 576.0 261.11319 154.0 303.129791 161.0 477.166199 146.0 553.220215 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352049 PEPMASS=173.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352049 SCANS=30510 41.003101 131.0 42.947701 47.0 43.0187 59.0 44.998001 166.0 52.6394 43.0 57.034401 765.0 59.013599 999.0 60.293301 55.0 70.925003 49.0 71.013702 133.0 71.050102 78.0 72.992897 170.0 73.029297 560.0 85.065598 67.0 87.008598 53.0 89.0242 83.0 91.039803 200.0 101.0242 209.0 101.060699 115.0 113.060501 381.0 115.039803 452.0 117.019096 295.0 118.966202 187.0 121.020401 41.0 131.071304 93.0 146.960907 155.0 157.050507 167.0 173.470703 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352050 PEPMASS=674.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 481.4525 Da; putative annotation: N/A; putative formula: C31H55N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352050 SCANS=30511 57.033501 82.0 59.012798 387.0 64.811897 82.0 64.833099 73.0 64.842598 80.0 67.020699 69.0 67.540001 69.0 67.5476 77.0 70.373299 95.0 70.424004 95.0 70.453003 78.0 70.9207 71.0 71.012802 636.0 72.992104 149.0 73.521301 81.0 73.5439 93.0 75.007698 111.0 80.355904 70.0 80.381699 75.0 85.028503 471.0 87.007797 237.0 95.012802 136.0 95.0588 75.0 99.007896 77.0 102.955902 78.0 112.984596 620.0 113.023399 999.0 114.470802 71.0 115.2714 65.0 121.524002 75.0 129.975098 168.0 151.981995 88.0 154.587906 75.0 169.815094 77.0 174.0616 81.0 198.465393 79.0 230.645096 70.0 248.960907 122.0 255.233307 76.0 292.094696 69.0 298.445404 70.0 303.513092 105.0 344.788391 77.0 498.452209 96.0 674.484314 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352051 PEPMASS=565.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 306.22 Da; putative annotation: N/A; putative formula: C19H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample14_1332_Pellet_1LNEG:scan:4828 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352051 SCANS=30512 58.138901 10.0 59.012901 12.0 78.958 428.0 78.963303 14.0 96.968597 94.0 150.979507 21.0 152.995102 999.0 171.0056 27.0 180.988907 12.0 195.005997 31.0 223.000305 12.0 224.939606 13.0 241.011902 71.0 249.186203 268.0 279.232605 53.0 280.236115 85.0 315.048615 32.0 336.127106 12.0 385.176605 19.0 403.189087 140.0 445.201599 32.0 505.220398 23.0 565.244629 88.0 565.332886 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352052 PEPMASS=1025.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 684.1891 Da; putative annotation: N/A; putative formula: C35H32N4O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample3_1332_SN_250MLNEG:scan:177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352052 SCANS=30513 71.012703 193.0 79.337799 33.0 85.028702 128.0 89.023399 133.0 95.012901 85.0 113.023201 999.0 119.034698 39.0 143.033997 98.0 147.495102 42.0 147.542099 38.0 161.0448 545.0 179.056305 234.0 224.903107 77.0 236.1203 42.0 341.109802 107.0 479.089203 47.0 506.624786 51.0 969.616089 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352053 PEPMASS=871.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.1247 Da; putative annotation: N/A; putative formula: C32H28N4O10S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-GM_n:scan:6433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352053 SCANS=30514 83.013 33.0 85.028702 66.0 87.007896 47.0 88.039597 28.0 89.023598 999.0 90.026802 24.0 95.012901 47.0 101.023499 839.0 102.026802 18.0 113.023598 396.0 113.0326 11.0 114.026802 14.0 119.034103 280.0 125.024101 10.0 131.033997 52.0 143.034103 87.0 149.044907 32.0 161.044998 57.0 179.055496 67.0 215.774597 12.0 239.2379 67.0 278.247894 16.0 280.264099 170.0 281.26651 19.0 290.248108 17.0 308.259613 46.0 335.332001 119.0 336.333801 14.0 363.325897 25.0 365.344299 27.0 380.351105 13.0 381.337311 81.0 382.341003 12.0 406.368988 114.0 407.3685 25.0 435.365387 12.0 616.595886 14.0 644.598816 390.0 645.601318 152.0 662.610718 80.0 663.612488 30.0 824.64679 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352054 PEPMASS=239.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 44.0622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Po.pr._1-B,2_01_16815:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352054 SCANS=30515 55.587002 61.0 57.551102 102.0 72.227997 77.0 78.2388 55.0 102.028 108.0 107.045898 66.0 109.067398 174.0 110.072998 102.0 114.130997 124.0 114.706001 66.0 114.821404 66.0 123.086098 224.0 125.0979 185.0 135.087402 152.0 142.905197 75.0 150.8647 110.0 151.108398 97.0 159.593704 88.0 162.248306 127.0 163.592896 97.0 168.029205 75.0 179.117401 119.0 193.112595 251.0 195.073395 105.0 195.143494 999.0 196.141495 185.0 203.042999 119.0 213.115204 88.0 221.115204 108.0 237.026001 75.0 239.134399 425.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352055 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 41.0269 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:136 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352055 SCANS=30516 58.005901 37.0 58.029598 69.0 59.013699 977.0 70.920502 42.0 71.014 245.0 72.993202 37.0 79.957603 159.0 80.965302 380.0 82.030197 32.0 83.013901 20.0 88.040604 19.0 89.024498 197.0 92.959999 114.0 100.040604 464.0 101.024597 266.0 102.056396 31.0 107.958 73.0 114.056602 21.0 114.667397 18.0 116.072098 81.0 119.035202 113.0 122.952202 36.0 123.952797 220.0 124.007698 24.0 128.0354 25.0 130.050705 22.0 135.942902 22.0 138.020294 40.0 138.056503 21.0 146.013504 100.0 146.046204 74.0 147.9664 21.0 149.981293 23.0 150.947403 28.0 151.9487 212.0 162.056305 23.0 168.033798 26.0 172.002701 31.0 174.007507 62.0 174.020203 31.0 188.035995 21.0 190.013397 309.0 191.974701 23.0 192.011093 40.0 192.028793 999.0 201.961197 38.0 219.927902 30.0 219.9702 69.0 220.024094 377.0 220.062302 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352056 PEPMASS=201.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 40.0 eV (delta mass: 52.0307 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F9_ms2_neg:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352056 SCANS=30517 54.0509 72.0 57.034302 119.0 57.9753 656.0 59.0135 999.0 59.230301 63.0 62.659401 78.0 69.034302 84.0 71.013802 183.0 71.050697 88.0 72.992996 73.0 73.029503 132.0 85.065903 80.0 87.009003 89.0 98.851997 77.0 99.887901 81.0 102.170403 75.0 111.045197 363.0 111.081703 108.0 112.940002 428.0 113.951897 98.0 114.938499 342.0 115.932098 89.0 116.939697 473.0 129.055603 538.0 130.0616 99.0 130.087097 191.0 139.076294 427.0 139.112198 320.0 140.082901 82.0 141.055603 164.0 150.470306 92.0 156.955093 127.0 157.0858 115.0 193.3284 76.0 201.076294 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352057 PEPMASS=281.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 90.0474 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S18_neg_2:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352057 SCANS=30518 50.346298 88.0 54.254601 72.0 59.012798 92.0 60.171501 81.0 62.894699 70.0 71.013 98.0 72.244797 75.0 73.028397 102.0 78.035103 73.0 83.049004 84.0 85.028503 121.0 85.7995 85.0 92.581001 80.0 107.049301 106.0 111.007797 124.0 111.043999 129.0 121.065102 87.0 123.044296 176.0 137.059601 106.0 147.042496 371.0 149.059998 91.0 150.981293 88.0 151.075699 129.0 191.032303 999.0 216.922104 276.0 219.102402 138.0 225.053604 97.0 234.9328 165.0 235.023193 635.0 253.033096 608.0 261.854797 96.0 263.092896 103.0 266.175903 87.0 281.070709 163.0 281.109192 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352058 PEPMASS=427.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 87.917 Da; putative annotation: N/A; putative formula: CH-1O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352058 SCANS=30519 123.053902 22.0 141.143799 21.0 178.108795 23.0 184.259399 24.0 192.060699 19.0 223.011093 46.0 230.929199 20.0 234.915497 21.0 245.244003 22.0 247.103897 57.0 250.903503 20.0 259.006409 57.0 261.245605 18.0 263.308899 43.0 264.387207 81.0 277.309204 30.0 291.987305 40.0 294.287598 44.0 295.240692 65.0 301.384094 46.0 303.017212 72.0 320.124908 32.0 321.064911 158.0 323.016815 81.0 329.098602 20.0 336.973297 44.0 338.351501 56.0 339.161499 176.0 345.975494 25.0 346.938293 116.0 347.44339 18.0 348.056213 29.0 349.18161 24.0 350.103607 18.0 363.21701 33.0 363.966797 55.0 365.1026 384.0 366.06311 40.0 366.9534 39.0 369.343201 30.0 380.01651 24.0 381.141205 154.0 382.098602 163.0 383.094604 996.0 383.847809 23.0 391.192505 159.0 395.29599 58.0 396.615387 19.0 408.056702 173.0 409.082001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352059 PEPMASS=385.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 45.9423 Da; putative annotation: N/A; putative formula: C14H19N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352059 SCANS=30520 137.0224 16.0 141.127396 20.0 149.196396 27.0 161.235306 24.0 173.156006 16.0 181.075104 13.0 185.049698 14.0 191.105392 88.0 192.973297 16.0 195.097397 17.0 199.257797 26.0 203.061005 23.0 205.106903 16.0 207.138397 21.0 209.076706 30.0 213.150101 12.0 214.895599 11.0 217.013306 41.0 221.045303 40.0 233.1427 28.0 235.133804 76.0 238.1698 12.0 247.119995 19.0 249.547607 27.0 251.210007 29.0 253.123901 32.0 255.188293 23.0 261.076294 32.0 265.113586 27.0 268.846313 11.0 279.053589 120.0 280.536011 23.0 295.127594 23.0 297.125305 195.0 303.265106 19.0 305.07959 71.0 307.422302 28.0 309.146515 30.0 321.185791 21.0 323.105804 350.0 325.0625 26.0 334.955597 15.0 339.17569 132.0 340.244293 35.0 341.129211 999.0 349.158813 34.0 353.186401 35.0 357.315704 18.0 367.096893 996.0 367.928711 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352060 PEPMASS=371.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 192.0639 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:3698 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352060 SCANS=30521 57.0336 80.0 59.009701 665.0 59.596199 68.0 61.984798 999.0 67.014397 68.0 69.0289 68.0 71.009201 160.0 83.012299 68.0 84.768097 80.0 85.025703 239.0 89.025497 399.0 89.601898 68.0 95.007599 80.0 97.999199 68.0 99.006302 68.0 101.020302 239.0 102.0271 68.0 105.015503 68.0 111.003304 160.0 113.021599 881.0 115.003899 80.0 117.015602 68.0 117.383797 68.0 119.032501 160.0 123.233299 68.0 129.018997 80.0 131.038193 80.0 146.998703 68.0 149.043701 68.0 157.035202 68.0 161.040604 80.0 163.013702 68.0 179.050903 80.0 190.069794 68.0 191.018402 68.0 197.093094 68.0 205.046005 68.0 228.066498 68.0 230.987701 68.0 248.978394 160.0 277.059692 68.0 311.134003 68.0 311.292694 80.0 359.971008 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352061 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 240.1001 Da; putative annotation: N/A; putative formula: C12H16O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352061 SCANS=30522 57.033699 272.0 59.012798 638.0 69.033401 241.0 71.012802 444.0 72.992203 704.0 73.028603 953.0 75.007599 471.0 81.0336 323.0 83.012901 170.0 83.049202 183.0 85.028503 571.0 87.0075 558.0 87.044197 194.0 89.023003 150.0 94.975197 161.0 95.049103 157.0 97.028503 405.0 97.0644 165.0 99.007698 218.0 99.044197 401.0 101.023201 541.0 107.049103 195.0 109.028 160.0 111.007599 348.0 111.043999 386.0 113.023102 303.0 113.059799 229.0 115.038902 263.0 123.044502 193.0 125.023399 157.0 125.059898 244.0 127.038803 246.0 135.043701 199.0 137.059601 233.0 139.039795 263.0 145.0504 164.0 151.0755 208.0 153.055298 190.0 163.075302 207.0 165.054703 259.0 167.070404 237.0 169.049805 155.0 179.069901 184.0 189.0923 163.0 193.085007 178.0 220.241196 849.0 359.155396 227.0 367.139801 213.0 371.132202 249.0 403.152588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352062 PEPMASS=324.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 15.99 Da; putative annotation: N/A; putative formula: HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048147TP12_1Philic_P3A4_01_14256:scan:3784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352062 SCANS=30523 42.5266 91.0 59.013401 177.0 75.272903 91.0 87.009003 999.0 87.053299 348.0 87.275497 61.0 89.024399 328.0 96.959396 166.0 97.196297 86.0 115.003799 237.0 115.031303 272.0 116.0158 166.0 116.0364 474.0 117.046997 313.0 118.2509 81.0 119.0158 116.0 119.048401 313.0 135.255798 86.0 136.040405 156.0 145.990204 197.0 168.624298 126.0 169.037094 288.0 183.0112 262.0 183.442505 96.0 183.534195 61.0 183.748993 111.0 186.039795 802.0 186.494705 86.0 187.004196 101.0 187.924301 156.0 194.928299 202.0 199.013596 71.0 204.961105 187.0 211.906204 217.0 217.061707 283.0 221.407303 91.0 236.079102 252.0 237.0858 151.0 238.0672 313.0 261.054199 237.0 264.081299 262.0 266.226807 86.0 271.047699 141.0 278.063995 182.0 281.120789 156.0 297.109406 126.0 308.095795 151.0 322.303314 101.0 323.2034 192.0 324.172791 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352063 PEPMASS=246.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 50.9304 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_57NEG:scan:3785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352063 SCANS=30524 56.339401 20.0 57.528702 23.0 59.988701 22.0 61.709 20.0 63.259701 21.0 70.5187 21.0 83.6231 19.0 94.5438 20.0 108.022003 176.0 116.928596 26.0 123.045303 26.0 123.776604 24.0 125.542099 23.0 134.0616 100.0 135.064896 319.0 167.035599 342.0 178.051498 114.0 179.054993 999.0 183.669205 23.0 246.992905 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352064 PEPMASS=852.658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 691.6129 Da; putative annotation: N/A; putative formula: C44H77N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352064 SCANS=30525 60.015999 56.0 61.017101 21.0 71.012802 632.0 72.016197 79.0 72.992104 21.0 73.017097 16.0 73.028603 21.0 73.348503 12.0 85.028503 66.0 87.007896 39.0 89.023499 999.0 90.026802 129.0 91.027802 39.0 95.012901 15.0 97.028503 11.0 101.023598 748.0 102.026901 115.0 103.028397 17.0 113.0159 11.0 113.023697 318.0 114.027298 69.0 119.034401 287.0 120.037903 42.0 126.069504 11.0 131.034607 38.0 143.034805 70.0 149.045303 18.0 161.045303 54.0 162.048798 16.0 179.055801 21.0 253.359695 11.0 255.233597 11.0 259.243195 16.0 281.247803 17.0 283.263611 106.0 303.23291 254.0 331.265198 13.0 366.345001 14.0 390.372406 13.0 391.379486 16.0 419.165894 11.0 603.109192 11.0 645.601196 57.0 646.608521 119.0 673.009583 11.0 673.11908 12.0 724.085815 13.0 808.66803 12.0 809.341309 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352065 PEPMASS=313.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 100.0227 Da; putative annotation: N/A; putative formula: C2H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:6603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352065 SCANS=30526 51.033401 50.0 53.2519 52.0 53.922199 53.0 54.290699 45.0 55.027802 51.0 57.884899 51.0 59.4552 51.0 60.871498 56.0 63.002399 66.0 69.391197 73.0 74.822701 53.0 74.877899 53.0 75.456703 51.0 87.896797 59.0 103.586601 68.0 119.770897 54.0 123.7024 71.0 161.024399 268.0 169.014099 103.0 178.027206 108.0 195.029907 67.0 237.040405 237.0 238.044495 82.0 269.066803 999.0 270.070312 131.0 276.999298 75.0 313.056885 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352066 PEPMASS=413.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ampicillin (delta mass: 64.9544 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_3:scan:4188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352066 SCANS=30527 56.106701 36.0 58.7453 33.0 59.012402 90.0 63.943501 57.0 64.950897 385.0 71.990097 87.0 74.005402 999.0 78.957497 361.0 80.776703 49.0 86.023399 58.0 96.967903 60.0 113.909897 48.0 124.005798 47.0 134.045502 678.0 151.135605 45.0 151.9832 46.0 193.058197 56.0 198.917603 56.0 215.084 59.0 216.087601 45.0 221.620804 78.0 237.4189 42.0 259.070099 40.0 294.065887 59.0 312.946106 44.0 324.089691 41.0 331.039795 50.0 369.540009 437.0 369.584595 43.0 370.043488 63.0 413.061493 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352067 PEPMASS=495.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352067 SCANS=30528 71.012901 193.0 89.0233 232.0 101.023201 176.0 113.023399 139.0 119.0336 140.0 143.034698 35.0 161.023407 33.0 161.043503 43.0 163.069901 27.0 167.069305 100.0 167.084702 38.0 173.543304 549.0 179.054794 76.0 203.982605 29.0 287.183685 39.0 449.237 999.0 450.241089 169.0 491.075897 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352068 PEPMASS=868.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 689.1612 Da; putative annotation: N/A; putative formula: C33H31N5O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SFG-WM_n:scan:6980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352068 SCANS=30529 83.012901 44.0 83.609703 29.0 85.028198 74.0 87.007896 55.0 89.023399 999.0 89.911903 32.0 95.013 45.0 101.016296 55.0 101.023399 781.0 101.030899 35.0 113.0233 455.0 119.033798 255.0 131.034302 79.0 143.033997 97.0 149.044601 32.0 157.241196 27.0 161.044601 92.0 179.054398 65.0 285.746796 31.0 305.047913 64.0 317.133087 36.0 325.322693 34.0 379.358704 84.0 404.387604 83.0 444.331512 31.0 660.628723 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352069 PEPMASS=356.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 223.0855 Da; putative annotation: N/A; putative formula: C12H9N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352069 SCANS=30530 52.9347 97.0 56.515099 113.0 62.211601 118.0 65.0131 186.0 66.0084 451.0 71.311203 114.0 73.085701 135.0 87.991096 118.0 90.008301 234.0 106.039902 999.0 118.039803 149.0 120.0159 120.0 120.250999 114.0 127.247902 125.0 131.035507 273.0 133.050003 141.0 145.050705 242.0 157.050903 174.0 195.066193 136.0 221.058502 168.0 246.599503 135.0 247.073303 137.0 248.844101 138.0 264.104095 160.0 287.105011 170.0 302.116608 289.0 315.114014 180.0 356.138794 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352070 PEPMASS=791.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 598.4963 Da; putative annotation: N/A; putative formula: C39H66O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_NEW_NEG:scan:9750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352070 SCANS=30531 59.0126 224.0 68.4599 72.0 70.666 186.0 70.822304 80.0 71.012497 280.0 72.585403 74.0 72.991798 91.0 75.007301 216.0 75.476097 78.0 76.224701 77.0 85.028297 154.0 85.443398 94.0 87.007599 79.0 96.778503 95.0 108.406303 72.0 113.022797 109.0 175.022903 76.0 204.868805 74.0 214.683502 77.0 279.233307 675.0 562.653015 89.0 603.64801 87.0 635.640991 84.0 791.53418 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352071 PEPMASS=543.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 376.3705 Da; putative annotation: N/A; putative formula: C26H48O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352071 SCANS=30532 81.0345 103.0 83.014 13.0 109.065903 60.0 111.045097 23.0 123.045197 201.0 125.024498 293.0 135.045303 26.0 151.003906 20.0 151.076508 364.0 161.024506 14.0 167.035004 197.0 179.035004 35.0 202.078796 265.0 202.095703 54.0 202.100494 36.0 202.107498 20.0 363.363007 13.0 389.379486 10.0 499.453186 13.0 543.405823 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352072 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352072 SCANS=30533 51.688999 98.0 57.0336 365.0 59.012798 432.0 69.0336 101.0 71.012901 202.0 71.0494 129.0 72.992203 205.0 73.028603 262.0 83.049301 246.0 85.028297 293.0 87.007797 208.0 87.043999 171.0 97.028397 118.0 97.065002 144.0 99.044098 193.0 101.059502 113.0 107.048599 91.0 109.065002 126.0 111.043999 115.0 113.023499 105.0 113.059502 95.0 115.038902 139.0 121.064903 104.0 123.080902 113.0 125.059898 232.0 129.054794 105.0 137.023407 163.0 137.059006 102.0 137.096603 159.0 139.075806 140.0 143.815796 98.0 149.096405 119.0 151.076202 137.0 151.112396 111.0 165.091705 103.0 167.107605 135.0 183.103104 117.0 193.123199 210.0 200.288803 92.0 211.133102 161.0 237.113007 267.0 241.106598 99.0 244.750397 104.0 252.895798 140.0 255.125504 150.0 255.161194 151.0 257.083008 138.0 299.114014 551.0 299.150391 999.0 299.189514 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352073 PEPMASS=180.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 27.0223 Da; putative annotation: N/A; putative formula: HN3O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_1-neg_2ndbatch:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352073 SCANS=30534 59.194099 15.0 68.131699 14.0 78.121803 32.0 81.187302 35.0 82.063103 24.0 85.288002 36.0 93.040703 45.0 96.190102 18.0 97.161201 64.0 109.045998 53.0 110.072304 43.0 112.150398 18.0 116.949501 15.0 117.901001 33.0 118.977997 57.0 120.041702 117.0 121.013901 27.0 122.027901 406.0 123.127899 119.0 124.980797 24.0 125.963303 12.0 133.037399 31.0 133.891403 30.0 135.047897 78.0 135.977707 605.0 137.001602 311.0 138.0159 483.0 139.023804 70.0 147.966995 54.0 149.020798 14.0 150.003006 71.0 151.003998 109.0 152.018799 142.0 152.996506 999.0 158.442001 27.0 160.210602 34.0 161.002304 184.0 161.993896 157.0 165.006195 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352074 PEPMASS=486.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 307.1266 Da; putative annotation: N/A; putative formula: C12H21NO8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16489_NEG:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352074 SCANS=30535 85.029404 36.0 89.0243 283.0 90.216103 30.0 91.040199 27.0 99.045403 28.0 100.451599 30.0 101.024399 267.0 104.035797 56.0 105.019203 35.0 108.045601 206.0 112.040604 39.0 113.025002 150.0 119.035202 225.0 126.056396 131.0 136.040894 36.0 140.072006 34.0 142.050797 33.0 143.035202 57.0 154.051697 39.0 161.046204 29.0 166.050995 52.0 178.050797 54.0 179.057007 54.0 196.062103 120.0 214.073105 154.0 286.446686 32.0 306.122101 101.0 352.309998 26.0 444.719513 31.0 456.172211 131.0 458.496704 30.0 468.174713 154.0 486.183105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352075 PEPMASS=387.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.1598 Da; putative annotation: N/A; putative formula: C13H24S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352075 SCANS=30536 57.034302 15.0 59.013599 51.0 71.013702 75.0 72.992996 27.0 75.008598 117.0 85.029404 158.0 87.008698 38.0 89.024399 18.0 95.013802 33.0 96.959702 38.0 99.008698 45.0 103.003601 29.0 111.008904 13.0 113.024399 392.0 115.003502 19.0 117.019402 20.0 129.019302 23.0 157.014099 33.0 175.024704 91.0 193.035202 27.0 211.134094 253.0 319.191498 356.0 325.164886 24.0 369.155792 27.0 387.18219 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352076 PEPMASS=960.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 779.4103 Da; putative annotation: N/A; putative formula: C41H57N5O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_13RF4435_NEG:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352076 SCANS=30537 71.012497 98.0 72.991798 10.0 73.028099 22.0 83.012497 17.0 85.027901 24.0 87.007202 11.0 89.023102 150.0 95.012604 11.0 101.023201 166.0 103.038902 30.0 113.023201 87.0 119.033798 87.0 125.023399 10.0 143.0336 83.0 161.044601 61.0 163.060501 51.0 179.055099 30.0 205.071198 54.0 247.082596 12.0 540.335815 11.0 606.364319 43.0 752.423218 397.0 768.414124 22.0 914.475891 999.0 915.482178 20.0 960.481689 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352077 PEPMASS=417.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 48.0731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352077 SCANS=30538 51.963402 127.0 56.890099 157.0 59.012798 430.0 59.023602 142.0 65.069 146.0 68.908096 135.0 71.012802 328.0 72.991997 769.0 73.028297 397.0 75.007401 237.0 78.984802 177.0 80.964203 253.0 85.028503 360.0 87.007698 588.0 87.043999 252.0 92.672997 176.0 95.049301 137.0 97.028297 404.0 99.044098 266.0 101.023201 224.0 113.023399 327.0 115.038803 183.0 123.044098 205.0 125.059799 202.0 127.038902 269.0 137.059906 204.0 139.039597 291.0 143.034607 175.0 147.080795 181.0 149.058899 214.0 163.0755 191.0 177.054901 157.0 180.319107 155.0 181.049301 157.0 193.086502 156.0 218.894608 323.0 218.919998 999.0 225.772995 163.0 303.141113 234.0 373.147705 358.0 381.116913 217.0 417.13681 765.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352078 PEPMASS=519.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 252.0205 Da; putative annotation: N/A; putative formula: C10H8N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352078 SCANS=30539 72.991798 16.0 133.028 11.0 135.043793 175.0 161.023193 41.0 179.034195 31.0 195.080704 17.0 221.059799 16.0 222.068298 11.0 223.075699 49.0 237.055405 12.0 239.071106 32.0 249.054596 33.0 250.062607 13.0 251.070602 75.0 253.050705 20.0 265.049713 21.0 267.066101 109.0 277.049896 33.0 293.045807 37.0 295.061096 143.0 311.055695 55.0 321.040009 91.0 339.050415 999.0 340.053711 28.0 519.319397 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352079 PEPMASS=275.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinoline-4-carboxylic acid CollisionEnergy:102040 (delta mass: 103.0822 Da; putative annotation: N/A; putative formula: C2H9N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:19415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352079 SCANS=30540 53.802101 70.0 55.268398 72.0 65.304901 71.0 65.481796 71.0 84.277802 103.0 92.145897 77.0 101.784401 69.0 104.125504 81.0 113.259003 76.0 128.034103 999.0 131.135696 88.0 146.080902 610.0 172.036102 98.0 204.839294 83.0 213.122696 142.0 257.112793 166.0 262.851013 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352080 PEPMASS=174.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 66.0622 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P2E:scan:5101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352080 SCANS=30541 51.516701 69.0 61.650501 70.0 69.560097 69.0 108.047501 76.0 108.923203 71.0 119.545403 67.0 130.385406 72.0 131.082199 366.0 132.079498 147.0 132.085495 999.0 134.011795 82.0 155.946396 168.0 173.459106 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352081 PEPMASS=959.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 780.5426 Da; putative annotation: N/A; putative formula: C41H82O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_2_Col_Amb_0h_5ul_ddms2:scan:5983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352081 SCANS=30542 69.0336 21.0 69.0569 10.0 71.012901 312.0 72.992104 10.0 73.028603 54.0 83.012901 30.0 85.028603 70.0 87.007698 71.0 87.387802 10.0 89.023499 223.0 97.028603 48.0 99.007797 13.0 101.023499 224.0 111.008102 11.0 111.044296 17.0 113.023598 131.0 119.034103 82.0 125.023697 109.0 131.034302 22.0 133.049896 11.0 139.039505 14.0 143.034103 44.0 161.044907 55.0 179.055695 42.0 217.071396 13.0 221.066895 33.0 235.082504 90.0 245.066605 11.0 253.092499 24.0 255.232803 999.0 269.249786 26.0 277.21759 869.0 287.077606 23.0 305.087799 15.0 310.0979 11.0 330.253296 11.0 379.125488 16.0 397.135315 221.0 415.145294 81.0 448.444305 12.0 690.772888 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352082 PEPMASS=854.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.6636 Da; putative annotation: N/A; putative formula: C43H85N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SPC-WM_n:scan:6558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352082 SCANS=30543 83.013298 81.0 85.028702 109.0 87.008003 46.0 89.023697 999.0 95.013298 61.0 101.023598 866.0 113.023598 461.0 119.033897 231.0 131.034393 69.0 143.034698 113.0 144.699295 42.0 146.884094 42.0 161.045593 97.0 212.317795 340.0 305.03009 74.0 390.371307 59.0 419.009491 46.0 646.614685 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352083 PEPMASS=854.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.1476 Da; putative annotation: N/A; putative formula: C30H26N7O10P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SFG-GM_n:scan:6250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352083 SCANS=30544 83.013199 73.0 85.028702 68.0 87.008003 36.0 88.112999 38.0 89.023598 999.0 95.0131 62.0 101.023499 874.0 113.023697 432.0 119.034203 271.0 131.034607 73.0 143.034195 111.0 161.045502 85.0 179.055893 72.0 183.376999 36.0 212.287598 229.0 212.312195 73.0 263.237915 40.0 305.056213 74.0 365.3396 56.0 390.373291 83.0 391.177795 34.0 598.592773 41.0 646.615295 146.0 830.324524 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352084 PEPMASS=667.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 525.1495 Da; putative annotation: N/A; putative formula: C34H24NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060154:scan:5920 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352084 SCANS=30545 470.256714 23.0 471.173492 21.0 472.592194 23.0 486.227509 47.0 487.164093 31.0 499.06781 23.0 500.129211 98.0 501.257812 60.0 505.187408 48.0 512.232483 27.0 513.160522 118.0 514.167725 52.0 526.134888 48.0 541.224487 189.0 542.147583 94.0 543.25708 34.0 557.202393 31.0 565.175415 28.0 566.200317 29.0 579.409485 41.0 580.245422 178.0 581.193787 337.0 582.126892 88.0 583.051208 47.0 584.101013 37.0 585.26709 27.0 593.188782 37.0 594.090027 39.0 595.358582 36.0 599.096924 502.0 600.16687 159.0 605.030823 34.0 605.910583 22.0 607.555725 50.0 608.251526 122.0 609.085815 127.0 620.812012 43.0 623.136292 999.0 624.146729 583.0 625.144897 294.0 626.11261 62.0 634.121216 57.0 637.116272 82.0 638.146973 38.0 644.538696 27.0 649.252319 85.0 650.231384 35.0 651.177612 58.0 652.107422 680.0 653.196899 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352085 PEPMASS=595.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 414.1894 Da; putative annotation: N/A; putative formula: C15H27N8O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352085 SCANS=30546 59.012402 390.0 71.012398 41.0 73.028 79.0 85.028 21.0 87.007103 15.0 89.023003 49.0 99.043701 33.0 101.023003 117.0 103.038597 59.0 115.038597 49.0 119.033699 20.0 125.023102 13.0 131.033707 44.0 135.043793 29.0 143.033707 68.0 145.049606 14.0 151.002502 117.0 163.060196 64.0 165.127304 46.0 189.128006 12.0 205.071198 83.0 207.138397 127.0 209.117706 279.0 225.149094 115.0 251.128799 65.0 269.139587 999.0 287.056213 99.0 433.150787 17.0 595.262329 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352086 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352086 SCANS=30547 57.034698 153.0 59.014 324.0 61.026299 54.0 69.0336 143.0 71.0131 174.0 71.0494 112.0 73.028801 137.0 75.008102 121.0 83.049896 94.0 83.6632 61.0 85.029297 110.0 85.065697 54.0 87.008598 130.0 87.044998 62.0 95.050499 75.0 97.065804 94.0 99.008904 59.0 99.045197 154.0 108.463303 53.0 108.801003 64.0 111.045403 71.0 113.024803 82.0 113.061302 57.0 119.050903 71.0 121.0662 622.0 125.096901 97.0 129.054504 70.0 141.0914 78.0 157.123596 75.0 160.089401 63.0 167.071198 58.0 167.108398 98.0 167.143494 68.0 169.086502 87.0 169.159698 53.0 171.102402 66.0 183.101807 63.0 183.139496 84.0 185.117401 92.0 185.154099 66.0 201.112198 102.0 211.096695 137.0 211.132599 160.0 214.761703 89.0 228.204498 97.0 229.071304 120.0 229.1064 310.0 229.144196 999.0 229.182602 508.0 229.206497 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352087 PEPMASS=227.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 57.0727 Da; putative annotation: N/A; putative formula: C2H7N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14260:scan:2389 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352087 SCANS=30548 16.882401 48.0 41.243099 36.0 41.997601 50.0 43.0177 138.0 58.028301 36.0 58.093498 36.0 79.9552 119.0 82.029602 257.0 83.343597 64.0 89.016296 84.0 92.025299 67.0 96.959503 67.0 98.059799 133.0 100.0765 71.0 101.015198 119.0 111.032097 29.0 112.041496 122.0 112.278503 33.0 122.060799 52.0 127.050797 115.0 127.086899 65.0 128.0867 81.0 130.0383 83.0 137.097107 28.0 137.691498 50.0 138.055298 81.0 139.354904 57.0 147.059402 79.0 155.122406 65.0 155.518799 47.0 161.068802 96.0 167.0746 41.0 170.019302 124.0 181.106094 91.0 183.095901 69.0 183.1138 999.0 183.310104 36.0 183.383606 26.0 183.418701 33.0 183.523804 26.0 183.978897 28.0 184.038406 95.0 184.118103 200.0 184.140793 98.0 184.546997 50.0 199.129807 72.0 203.148605 31.0 203.366501 29.0 211.134293 41.0 227.102097 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352088 PEPMASS=745.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 566.31 Da; putative annotation: N/A; putative formula: C31H50O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200428_neg_2:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352088 SCANS=30549 75.007103 17.0 76.9533 13.0 78.917397 70.0 80.915298 60.0 81.033203 23.0 83.0121 32.0 85.028 40.0 86.247704 16.0 87.007103 77.0 89.022697 389.0 96.958603 38.0 97.028 69.0 99.007004 15.0 101.022797 421.0 109.027496 15.0 109.824898 18.0 112.983803 28.0 113.022797 190.0 115.180901 14.0 118.529701 15.0 119.033203 132.0 125.022697 150.0 126.903702 32.0 131.034195 16.0 135.742706 20.0 143.033493 96.0 149.044601 22.0 161.044205 114.0 179.055099 76.0 185.044693 19.0 201.323898 15.0 203.179901 48.0 218.946899 15.0 219.205505 16.0 221.066696 24.0 235.082397 175.0 253.093506 42.0 257.2276 179.0 263.0755 18.0 287.076294 33.0 297.153809 64.0 301.217194 999.0 305.087708 32.0 323.097412 21.0 397.13501 624.0 415.144989 300.0 667.934021 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352089 PEPMASS=154.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:14864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352089 SCANS=30550 51.2453 109.0 51.400002 100.0 51.672501 139.0 62.402199 113.0 65.013496 141.0 67.028999 247.0 68.013 148.0 69.008301 160.0 77.464302 115.0 78.101997 123.0 82.028702 146.0 83.024002 186.0 84.008102 167.0 86.023598 225.0 97.039703 140.0 99.018997 154.0 109.542 137.0 110.983299 999.0 111.018898 187.0 114.332397 137.0 126.0299 167.0 127.014 267.0 127.050201 319.0 151.383102 114.0 154.014496 176.0 154.024704 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352090 PEPMASS=589.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FAHFA 36:2 (delta mass: 28.0287 Da; putative annotation: N/A; putative formula: C2H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:Ascentis_neg_12_20_EMR_04_7_NMC_Ascentis_neg-EMR_04_7_NMC:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352090 SCANS=30551 269.2453 98.0 281.247314 463.0 293.24649 49.0 293.265503 25.0 295.26651 33.0 305.245514 33.0 306.292297 25.0 307.262207 999.0 319.261688 311.0 543.452393 56.0 543.487671 67.0 543.511414 33.0 551.451294 11.0 589.437927 17.0 589.482605 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352091 PEPMASS=342.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannitol (delta mass: 161.0473 Da; putative annotation: N/A; putative formula: C9H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Final:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352091 SCANS=30552 55.227798 33.0 59.0131 103.0 59.0145 43.0 62.953999 45.0 71.013199 86.0 71.144798 44.0 74.656799 35.0 76.141296 37.0 81.475998 47.0 83.1036 41.0 85.028999 58.0 87.008301 111.0 89.024002 214.0 98.539299 40.0 101.024101 215.0 111.008598 516.0 112.011902 59.0 113.024399 67.0 119.035004 80.0 125.797897 45.0 135.066299 69.0 135.629105 42.0 141.494095 39.0 157.310196 59.0 162.843002 46.0 163.039993 86.0 175.133606 51.0 179.056 71.0 180.066299 999.0 181.070297 114.0 183.0103 41.0 191.019699 512.0 192.023499 66.0 193.023895 50.0 210.953506 101.0 213.001205 57.0 213.844894 43.0 232.5233 47.0 260.343994 46.0 296.954803 53.0 297.119202 125.0 304.2742 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352092 PEPMASS=409.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 68.0056 Da; putative annotation: N/A; putative formula: C7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:4877 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352092 SCANS=30553 52.917 124.0 53.275799 155.0 57.823601 140.0 59.012402 729.0 65.7444 157.0 66.995499 167.0 71.012497 403.0 75.007401 316.0 85.027901 713.0 89.022797 229.0 95.012497 165.0 99.007401 383.0 106.831902 159.0 111.588097 160.0 113.023003 691.0 117.017899 211.0 126.517197 169.0 126.725899 173.0 134.036896 183.0 161.397507 181.0 167.157593 176.0 168.507401 200.0 180.047394 204.0 189.091095 411.0 207.281693 230.0 215.070206 220.0 218.058304 517.0 233.046204 423.0 233.081802 999.0 347.01709 194.0 347.056885 199.0 409.110687 219.0 409.209808 632.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352093 PEPMASS=395.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 220.1824 Da; putative annotation: N/A; putative formula: C15H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:7480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352093 SCANS=30554 57.033199 283.0 57.202702 110.0 59.012402 481.0 62.129799 113.0 63.355202 153.0 63.810101 127.0 67.6576 107.0 67.777496 109.0 71.012299 274.0 75.007301 999.0 76.327003 144.0 81.210701 128.0 85.028198 695.0 87.006897 151.0 95.615898 139.0 99.599297 131.0 113.022903 349.0 127.219902 121.0 147.119598 153.0 165.516006 158.0 172.527405 145.0 202.202805 140.0 219.175507 180.0 220.858597 164.0 395.204498 791.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352094 PEPMASS=487.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 146.035 Da; putative annotation: N/A; putative formula: C3H7N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:6717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352094 SCANS=30555 128.0457 136.0 134.036896 139.0 145.026901 72.0 149.056503 110.0 162.057007 115.0 163.039993 153.0 175.041595 79.0 193.049896 999.0 206.048096 452.0 231.046005 137.0 235.065903 322.0 249.057404 237.0 265.068604 366.0 265.082886 146.0 307.081909 105.0 307.100494 158.0 325.094299 406.0 367.105713 230.0 451.253815 64.0 487.132294 132.0 487.15509 629.0 487.189087 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352095 PEPMASS=329.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isoproterenol (delta mass: 118.9498 Da; putative annotation: N/A; putative formula: C2HNOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.LWS1_neg:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352095 SCANS=30556 71.013496 45.0 101.024002 134.0 112.9841 66.0 113.024597 81.0 121.030197 112.0 122.037201 999.0 123.044403 170.0 133.014297 42.0 150.041397 60.0 161.0448 84.0 164.070694 47.0 165.054001 105.0 169.015594 45.0 192.103699 123.0 194.107895 62.0 283.090515 56.0 285.100006 122.0 328.1763 56.0 329.087097 66.0 329.186493 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352096 PEPMASS=366.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 187.0843 Da; putative annotation: N/A; putative formula: C8H13NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_1_HILICneg:scan:10536 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352096 SCANS=30557 51.4618 134.0 59.014 713.0 71.014198 247.0 89.024696 470.0 92.753403 150.0 93.999802 138.0 99.289299 137.0 101.024399 302.0 119.035599 460.0 158.545395 128.0 179.0569 191.0 207.930405 173.0 212.936096 142.0 226.014603 146.0 282.191711 330.0 324.206787 269.0 366.163788 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352097 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 376.1899 Da; putative annotation: N/A; putative formula: C22H24N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352097 SCANS=30558 57.033699 243.0 59.013 332.0 69.033798 139.0 70.602402 133.0 71.013 334.0 72.992203 562.0 73.028503 522.0 75.007797 274.0 78.917702 136.0 82.028702 135.0 83.049202 131.0 85.028198 216.0 87.007599 381.0 87.044403 188.0 95.049004 172.0 97.028397 328.0 99.007797 217.0 99.044197 241.0 101.023598 189.0 107.0494 177.0 109.0289 222.0 111.044098 296.0 113.023399 157.0 115.9198 130.0 116.927597 461.0 123.044296 221.0 125.023598 235.0 125.060699 159.0 125.872101 217.0 127.0392 156.0 129.018799 148.0 133.065506 152.0 135.044296 168.0 139.038605 226.0 141.054993 143.0 145.667404 137.0 147.080704 143.0 149.060394 146.0 151.037796 152.0 153.360306 130.0 160.841797 313.0 162.838806 138.0 173.095795 126.0 181.086105 136.0 193.271194 125.0 219.168198 999.0 243.629105 149.0 393.189911 132.0 413.69339 136.0 569.204285 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352098 PEPMASS=491.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rosmarinic acid (delta mass: 132.0206 Da; putative annotation: N/A; putative formula: C2H5N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352098 SCANS=30559 50.9464 16.0 61.987099 25.0 72.991699 102.0 83.820702 13.0 90.069397 15.0 96.967903 19.0 105.367897 16.0 109.028 41.0 110.117104 17.0 116.9272 71.0 117.0327 27.0 121.0289 14.0 123.044098 31.0 133.028198 71.0 134.035797 31.0 135.033096 23.0 135.043793 999.0 135.054398 28.0 136.046799 34.0 139.038498 22.0 149.0233 52.0 151.038193 29.0 161.009506 19.0 161.023193 512.0 165.018204 15.0 179.033997 237.0 180.994598 23.0 191.833801 13.0 197.044601 79.0 253.050995 23.0 267.066101 28.0 267.139008 30.0 283.026001 18.0 293.045898 37.0 293.118195 26.0 311.055786 90.0 408.583893 17.0 473.15509 18.0 473.951111 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352099 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352099 SCANS=30560 71.0121 16.0 81.044296 11.0 82.039497 35.0 83.023598 32.0 89.022797 11.0 95.023598 28.0 96.007797 11.0 96.054901 11.0 97.0392 14.0 106.039803 14.0 107.048698 22.0 108.055199 14.0 109.0392 55.0 118.039299 17.0 119.048798 62.0 120.019798 38.0 121.050598 11.0 122.034599 14.0 123.006897 10.0 134.035004 28.0 134.986603 11.0 135.043793 137.0 135.080002 38.0 136.050201 33.0 137.033997 18.0 137.044693 12.0 138.030899 15.0 149.059097 43.0 150.952499 13.0 152.045395 17.0 153.054398 30.0 161.059494 22.0 164.0103 999.0 179.003799 18.0 179.033798 269.0 179.069901 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352100 PEPMASS=324.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 114.0828 Da; putative annotation: N/A; putative formula: C10H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0171_3:scan:4729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352100 SCANS=30561 50.071899 57.0 53.157799 65.0 60.970001 62.0 61.133701 62.0 65.710602 54.0 74.005699 269.0 75.742203 66.0 79.173798 57.0 86.023499 128.0 94.539803 68.0 99.837601 65.0 105.0737 106.0 110.125397 71.0 114.478401 64.0 120.011299 193.0 131.052505 79.0 131.081406 101.0 133.061203 62.0 136.867599 60.0 147.028198 85.0 148.021698 64.0 148.057495 75.0 149.063599 999.0 151.983505 218.0 201.253098 59.0 204.032806 190.0 206.012497 134.0 214.416504 123.0 302.719696 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352101 PEPMASS=646.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 453.4192 Da; putative annotation: N/A; putative formula: C29H51N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352101 SCANS=30562 57.033199 24.0 59.012501 109.0 61.0793 11.0 71.012398 236.0 71.830498 48.0 72.991699 70.0 75.007301 64.0 85.028 211.0 87.007401 85.0 89.023003 62.0 95.012398 12.0 97.300301 24.0 99.007401 43.0 113.023102 399.0 117.017998 15.0 118.9916 17.0 131.034103 14.0 132.850601 11.0 136.720306 15.0 141.127594 31.0 157.014893 13.0 160.840805 15.0 169.121902 18.0 175.024704 29.0 187.133408 19.0 193.035706 22.0 212.164795 16.0 273.40921 13.0 282.279694 23.0 345.389099 12.0 452.4104 27.0 470.42041 66.0 610.213623 17.0 628.44342 36.0 646.45459 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352102 PEPMASS=904.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 743.5552 Da; putative annotation: N/A; putative formula: C39H65N15) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4187:NEG-QC-MS2:scan:2554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352102 SCANS=30563 71.012299 585.0 72.991501 35.0 73.027901 26.0 78.957497 110.0 83.012199 90.0 85.028 154.0 87.006897 39.0 89.022903 507.0 91.921898 31.0 91.9272 115.0 92.549301 23.0 95.012398 88.0 95.402496 34.0 97.027802 24.0 101.022903 472.0 102.026604 25.0 110.444901 22.0 110.975098 21.0 112.984398 41.0 113.022903 293.0 119.033401 193.0 131.033493 54.0 133.036499 22.0 143.033295 58.0 161.044998 47.0 170.986893 24.0 179.055298 95.0 221.066696 45.0 254.248398 32.0 280.265106 166.0 534.486572 218.0 636.431274 33.0 696.539795 31.0 724.547791 28.0 858.594116 999.0 859.596924 540.0 860.597229 46.0 904.604797 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352103 PEPMASS=869.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.5876 Da; putative annotation: N/A; putative formula: C37H78N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352103 SCANS=30564 83.012901 49.0 85.028503 92.0 87.007797 84.0 89.017097 64.0 89.023399 999.0 90.026901 59.0 95.012604 62.0 101.017197 25.0 101.023499 910.0 102.026703 49.0 107.605698 38.0 113.023399 417.0 116.327599 35.0 119.034103 246.0 131.0336 64.0 143.033997 95.0 161.044907 109.0 161.398804 34.0 179.055099 48.0 262.249115 35.0 305.025787 139.0 305.068512 73.0 404.386414 46.0 431.108612 42.0 636.576477 39.0 661.629272 171.0 711.89032 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352104 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 414.0954 Da; putative annotation: N/A; putative formula: C24H19N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097050_n:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352104 SCANS=30565 59.012402 407.0 71.012299 44.0 73.028 78.0 85.028 22.0 87.007301 17.0 87.043602 11.0 89.022903 56.0 99.043701 38.0 101.023003 123.0 103.038597 59.0 115.038696 49.0 119.033501 23.0 131.0336 42.0 135.044006 11.0 143.033707 74.0 145.049393 19.0 151.002502 40.0 163.060104 63.0 165.127396 49.0 189.127701 14.0 205.070999 93.0 207.138397 138.0 209.117599 290.0 225.149094 110.0 251.128601 65.0 269.139496 999.0 287.056213 35.0 373.129303 11.0 433.151093 10.0 595.261475 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352105 PEPMASS=493.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 61.0424 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:6783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352105 SCANS=30566 71.012299 249.0 80.092903 150.0 85.028297 271.0 87.619698 207.0 104.287697 168.0 106.858597 172.0 132.982605 167.0 165.522995 163.0 194.498199 164.0 317.213196 999.0 338.024109 183.0 414.184814 186.0 493.222595 225.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352106 PEPMASS=431.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 240.1597 Da; putative annotation: N/A; putative formula: C11H20N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352106 SCANS=30567 59.011902 77.0 59.012299 121.0 59.012798 118.0 72.9907 191.0 72.991203 325.0 72.991798 404.0 72.992401 300.0 72.992996 168.0 85.025597 93.0 85.026398 332.0 85.0271 662.0 85.027901 999.0 85.028603 950.0 85.029404 598.0 85.030098 274.0 111.005798 98.0 111.006897 162.0 111.008102 184.0 111.009201 126.0 128.032394 93.0 128.033707 131.0 128.035095 111.0 129.015198 209.0 129.016602 380.0 129.018005 530.0 129.019394 450.0 129.020798 271.0 129.022202 105.0 147.026596 120.0 147.028198 172.0 147.029907 148.0 147.031601 90.0 161.070999 86.0 173.008102 89.0 191.017502 102.0 191.020004 115.0 191.022507 78.0 197.040695 116.0 197.043396 180.0 197.046005 175.0 197.048599 111.0 215.094604 102.0 215.097595 280.0 215.100601 472.0 215.103607 572.0 215.106598 418.0 215.109604 234.0 396.138214 76.0 413.165985 103.0 413.174011 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352107 PEPMASS=421.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 288.2095 Da; putative annotation: N/A; putative formula: C19H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352107 SCANS=30568 71.013901 337.0 72.533501 11.0 73.029701 265.0 75.009003 16.0 81.035004 17.0 85.029999 178.0 92.9963 20.0 94.995697 15.0 97.030403 76.0 112.987099 15.0 113.025703 15.0 115.040604 17.0 118.633904 15.0 125.025002 137.0 143.034897 183.0 148.053894 16.0 178.990707 15.0 185.020798 17.0 216.989304 17.0 228.990005 25.0 244.983704 21.0 266.986603 29.0 275.202698 52.0 277.217499 469.0 289.216888 83.0 291.235291 21.0 305.213287 56.0 313.250885 18.0 317.212799 24.0 325.216003 26.0 329.212708 181.0 331.228699 21.0 335.223907 15.0 336.234589 16.0 340.998688 17.0 343.228302 132.0 345.245697 19.0 347.222992 901.0 349.23999 168.0 357.244995 20.0 361.239105 116.0 367.228088 26.0 373.239014 19.0 375.255615 73.0 385.238708 200.0 391.24881 15.0 396.64209 15.0 403.249207 349.0 421.260406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352108 PEPMASS=632.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Sialylgalactose (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:010_QC:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352108 SCANS=30569 62.773998 91.0 66.425697 74.0 78.1035 87.0 86.315498 91.0 87.008797 917.0 97.848099 80.0 124.581497 80.0 128.307907 89.0 139.636993 81.0 170.045807 125.0 211.314301 165.0 211.325607 145.0 290.087891 999.0 306.120087 113.0 341.893005 86.0 345.411499 92.0 415.1539 92.0 470.154114 125.0 572.185181 238.0 632.204224 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352109 PEPMASS=262.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 71.036 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:3198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352109 SCANS=30570 55.02 21.0 57.034401 85.0 58.028999 14.0 58.997002 14.0 59.014099 22.0 68.049698 31.0 69.033699 54.0 70.030701 156.0 71.015297 236.0 74.025299 104.0 78.033798 198.0 79.0186 25.0 82.027199 34.0 85.028999 893.0 86.023102 52.0 87.046303 70.0 88.039101 18.0 96.044701 999.0 97.028297 74.0 97.036201 55.0 99.011803 139.0 99.043602 19.0 108.045998 58.0 124.040703 21.0 128.034805 158.0 129.022293 191.0 139.042603 44.0 141.016602 44.0 142.015198 267.0 158.042206 340.0 202.070404 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352110 PEPMASS=380.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 150.9911 Da; putative annotation: N/A; putative formula: C7H5NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002959:NEG_EV3_3:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352110 SCANS=30571 51.9921 39.0 59.201199 40.0 59.6908 33.0 70.332703 165.0 76.390503 41.0 77.210098 42.0 78.957397 752.0 83.9403 37.0 86.777 47.0 90.425102 33.0 96.9683 492.0 99.248497 40.0 117.918198 41.0 121.039497 38.0 133.013397 45.0 138.979095 73.0 156.065903 172.0 158.924698 63.0 160.962296 69.0 190.971497 77.0 196.028595 40.0 196.801407 36.0 200.056702 186.0 211.002899 180.0 217.081406 45.0 263.667603 45.0 279.037201 52.0 280.025787 85.0 282.036591 136.0 301.0224 59.0 302.00531 452.0 322.046295 785.0 323.029114 999.0 345.012299 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352111 PEPMASS=276.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetic acid CollisionEnergy:205060 (delta mass: 102.0687 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:48_b3t4_Pbt:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352111 SCANS=30572 65.045898 93.0 66.482201 89.0 71.7127 104.0 79.4589 100.0 92.733902 85.0 97.856003 87.0 101.060097 108.0 128.070999 853.0 169.7332 102.0 231.487198 106.0 232.134201 999.0 249.012695 86.0 266.075897 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352112 PEPMASS=204.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 26.9926 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0234_1:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352112 SCANS=30573 57.604099 56.0 59.012699 307.0 61.987099 78.0 68.996902 84.0 71.012703 674.0 72.888496 63.0 72.991898 457.0 73.028397 93.0 75.0075 348.0 79.193901 55.0 83.012703 143.0 84.291901 63.0 85.028297 83.0 87.0075 246.0 89.0233 65.0 89.135696 60.0 89.328003 55.0 92.296501 64.0 99.0075 386.0 99.924797 93.0 101.0233 62.0 111.007698 141.0 112.987 63.0 115.002502 999.0 115.919296 90.0 116.0495 81.0 117.018097 163.0 120.989799 79.0 124.986702 99.0 126.000702 72.0 126.054901 215.0 127.002602 183.0 129.018005 210.0 129.054794 73.0 142.314606 59.0 142.997696 326.0 145.013107 182.0 154.997498 135.0 158.060303 147.0 159.988205 101.0 171.541794 68.0 172.838104 63.0 173.007904 93.0 175.023895 168.0 177.033295 63.0 186.055298 87.0 203.081604 62.0 204.033203 278.0 204.066101 237.0 204.084793 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352113 PEPMASS=460.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 78.0119 Da; putative annotation: N/A; putative formula: C5H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_44_Top10_NEG:scan:3183 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352113 SCANS=30574 71.012398 108.0 71.013 201.0 71.013496 283.0 71.014099 241.0 71.014702 143.0 75.007698 65.0 75.008301 92.0 75.008904 93.0 75.009499 67.0 85.027397 63.0 85.028099 171.0 85.0289 291.0 85.029602 387.0 85.030403 319.0 85.031097 186.0 85.031898 62.0 95.012299 63.0 95.013199 93.0 95.014 99.0 95.0149 75.0 99.008301 89.0 99.0093 95.0 99.010201 70.0 113.020897 91.0 113.022003 349.0 113.023102 681.0 113.0243 999.0 113.025398 897.0 113.026604 553.0 113.027702 232.0 113.028801 66.0 117.018799 62.0 175.020203 123.0 175.0224 231.0 175.024597 316.0 175.026794 250.0 175.029007 144.0 284.116486 83.0 284.121094 211.0 284.12561 348.0 284.130096 406.0 284.134705 294.0 284.139191 164.0 321.92981 62.0 460.138092 67.0 460.147491 167.0 460.156799 278.0 460.166199 334.0 460.175598 242.0 460.184906 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352114 PEPMASS=323.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 144.9896 Da; putative annotation: N/A; putative formula: C2H3N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_45_st2a_FR_3h_5ul_ddms2:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352114 SCANS=30575 54.067699 49.0 59.012699 198.0 64.0886 58.0 65.594902 57.0 67.202698 54.0 68.892403 61.0 70.399399 56.0 71.012604 230.0 71.288597 59.0 71.297897 51.0 80.590599 52.0 91.0214 55.0 92.778999 58.0 93.033203 64.0 93.609001 56.0 97.807198 65.0 101.610497 61.0 101.7183 56.0 107.049004 274.0 117.201599 58.0 117.582603 51.0 119.033798 80.0 123.0439 69.0 129.891602 56.0 134.036102 445.0 135.0439 635.0 146.960007 73.0 160.0392 78.0 163.038803 999.0 165.045898 64.0 194.0784 76.0 207.0289 206.0 217.004196 135.0 217.011398 93.0 263.074585 72.0 266.500092 60.0 303.472687 115.0 309.058105 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352115 PEPMASS=579.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 430.1632 Da; putative annotation: N/A; putative formula: C26H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C7:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352115 SCANS=30576 53.741199 131.0 59.013302 772.0 71.013496 391.0 75.444504 155.0 76.474899 154.0 89.0242 999.0 101.024597 466.0 110.946899 158.0 113.024902 358.0 118.9245 172.0 119.035599 342.0 131.035706 188.0 152.012497 278.0 153.056396 219.0 154.028305 759.0 167.766296 164.0 169.050598 962.0 217.281998 172.0 358.238708 184.0 579.211426 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352116 PEPMASS=487.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 228.1089 Da; putative annotation: N/A; putative formula: C14H16N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352116 SCANS=30577 51.104698 93.0 68.1745 98.0 70.394501 87.0 75.0075 134.0 78.958 787.0 95.335197 84.0 96.959099 786.0 96.968597 999.0 100.412598 91.0 101.023399 124.0 107.885498 115.0 111.007797 294.0 113.023499 178.0 128.034302 236.0 129.018707 157.0 152.995193 145.0 162.0392 95.0 166.918701 87.0 171.005096 793.0 173.044495 98.0 221.024002 90.0 221.065704 134.0 241.014694 137.0 259.02179 123.0 295.604401 101.0 297.081909 509.0 315.048798 353.0 333.059692 741.0 349.950989 90.0 370.890594 142.0 388.906097 114.0 469.127014 107.0 487.062805 402.0 487.134613 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352117 PEPMASS=359.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352117 SCANS=30578 57.033798 120.0 59.013199 501.0 71.013298 194.0 73.028999 142.0 77.278297 50.0 83.049698 71.0 85.028999 245.0 85.033401 54.0 87.008598 54.0 87.044701 148.0 89.023697 90.0 97.029404 90.0 97.065399 68.0 99.008797 148.0 99.044998 207.0 101.0243 80.0 101.060699 69.0 107.676201 52.0 109.0662 65.0 111.045403 69.0 111.081497 65.0 113.024696 73.0 113.061096 71.0 115.0401 122.0 121.029404 66.0 125.060699 158.0 125.097603 85.0 127.076302 69.0 139.076096 69.0 141.055893 86.0 145.050995 68.0 151.077194 59.0 153.055496 104.0 157.087708 70.0 165.093002 60.0 171.103104 82.0 173.082001 126.0 182.022598 70.0 187.098099 258.0 196.038193 66.0 197.045898 588.0 211.061905 184.0 224.0336 181.0 237.116699 55.0 239.033295 50.0 239.056198 999.0 299.077911 197.0 353.759308 70.0 359.170593 134.0 359.21109 271.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352118 PEPMASS=815.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 640.4914 Da; putative annotation: N/A; putative formula: C37H68O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:13690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352118 SCANS=30579 51.4189 46.0 53.205898 60.0 53.7645 54.0 57.033699 95.0 59.013 158.0 59.993999 49.0 71.0131 156.0 71.182899 58.0 72.682701 54.0 72.875 55.0 75.008102 179.0 85.0289 379.0 85.175499 57.0 87.008202 83.0 89.023804 103.0 91.911903 64.0 91.914497 144.0 92.802399 57.0 94.629303 62.0 96.114601 56.0 99.0084 142.0 106.239799 63.0 107.163399 64.0 113.0243 449.0 115.920601 269.0 121.640404 67.0 130.944 265.0 131.944 81.0 171.102707 133.0 175.0242 71.0 186.307297 73.0 193.034805 71.0 208.136505 70.0 225.799606 70.0 246.509705 71.0 249.434906 63.0 255.232803 999.0 256.236511 152.0 273.17099 194.0 277.217102 146.0 316.038391 74.0 464.225403 78.0 553.004272 88.0 573.589783 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352119 PEPMASS=859.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.6779 Da; putative annotation: N/A; putative formula: C43H88N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-GM_n:scan:6580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352119 SCANS=30580 78.957901 43.0 83.012802 29.0 85.028603 60.0 87.007698 35.0 89.017097 24.0 89.023499 999.0 90.026703 65.0 90.611298 17.0 95.012604 41.0 97.172401 16.0 101.023399 807.0 102.026604 85.0 104.806 16.0 113.023598 373.0 114.026802 49.0 119.033897 277.0 120.036903 26.0 128.741699 17.0 131.033997 53.0 143.033493 81.0 149.044403 31.0 161.0448 52.0 168.042297 139.0 175.007599 17.0 179.055099 78.0 215.792206 25.0 215.814102 34.0 239.238998 46.0 280.263794 123.0 281.268585 71.0 305.053894 23.0 308.25769 43.0 323.330902 64.0 324.335114 69.0 369.336914 73.0 394.368896 59.0 395.369812 65.0 433.831604 18.0 439.393585 21.0 615.592773 24.0 632.599182 84.0 633.601624 473.0 651.608582 97.0 799.674683 130.0 813.653015 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352120 PEPMASS=589.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 414.1374 Da; putative annotation: N/A; putative formula: C15H26O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200506_neg_1:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352120 SCANS=30581 75.007301 55.0 77.338203 27.0 83.012299 100.0 85.027802 352.0 87.007301 64.0 88.039101 40.0 95.011902 150.0 96.958298 127.0 99.007202 249.0 101.022797 26.0 103.001999 35.0 111.007202 493.0 113.022903 999.0 115.038696 90.0 125.033096 36.0 126.018898 35.0 127.0494 127.0 128.033905 95.0 129.017807 90.0 130.059998 29.0 130.085098 28.0 131.356598 22.0 135.053894 26.0 139.002304 728.0 143.033798 111.0 150.040207 28.0 156.996994 28.0 157.012802 62.0 163.059799 69.0 171.028595 868.0 175.023804 133.0 184.072098 37.0 198.088303 27.0 217.106598 28.0 229.154602 84.0 321.082489 255.0 420.147888 32.0 493.117493 42.0 511.12381 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352121 PEPMASS=218.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:5682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352121 SCANS=30582 50.328098 18.0 52.223801 16.0 53.035599 17.0 53.495499 17.0 55.706699 20.0 57.116501 20.0 92.1119 25.0 128.048996 264.0 131.036697 30.0 132.044098 135.0 144.044296 581.0 145.2733 21.0 146.050903 18.0 146.059906 999.0 172.038803 53.0 174.055099 432.0 187.464294 22.0 210.352402 24.0 218.045593 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352122 PEPMASS=211.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 44.0626 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_C7:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352122 SCANS=30583 51.7113 98.0 55.583 82.0 57.033901 239.0 59.013 154.0 61.064301 87.0 81.034103 179.0 81.045502 567.0 83.013496 877.0 83.049797 243.0 99.044998 707.0 103.786201 95.0 115.076202 104.0 123.081703 898.0 127.076599 183.0 129.092804 117.0 139.113098 516.0 141.055801 339.0 149.061096 262.0 149.097397 333.0 151.003998 283.0 166.026901 246.0 167.071198 297.0 167.108093 852.0 181.014496 108.0 181.0513 566.0 193.087494 178.0 196.037796 999.0 196.074097 341.0 211.062393 419.0 211.097397 982.0 211.146194 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352123 PEPMASS=811.528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.4715 Da; putative annotation: N/A; putative formula: C34H69N2O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SFG-WM_n:scan:7111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352123 SCANS=30584 78.958199 13.0 83.012901 55.0 85.028702 105.0 86.031502 13.0 87.007698 45.0 89.016899 22.0 89.023499 999.0 89.0289 15.0 89.0299 24.0 89.0327 19.0 90.026703 61.0 95.013 65.0 101.023399 932.0 101.0299 17.0 102.026703 85.0 111.569099 12.0 113.023499 418.0 114.026901 69.0 119.033897 236.0 120.0373 24.0 131.033905 45.0 143.034103 77.0 149.044998 31.0 152.9944 31.0 161.044998 91.0 168.042404 17.0 179.054901 34.0 187.301804 11.0 208.547806 12.0 238.225098 15.0 264.240112 13.0 269.045013 14.0 283.262207 22.0 284.268585 14.0 305.05011 42.0 309.890991 11.0 367.359802 49.0 368.360809 43.0 392.390106 59.0 393.392792 66.0 399.360992 15.0 408.378693 17.0 409.3909 13.0 465.131592 16.0 506.194397 12.0 619.61908 18.0 649.629883 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352124 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352124 SCANS=30585 71.012497 46.0 74.023003 62.0 74.023598 65.0 89.0215 73.0 89.022301 123.0 89.023102 150.0 89.023903 110.0 89.024696 61.0 101.021103 57.0 101.022102 99.0 101.023003 131.0 101.024002 104.0 101.025002 61.0 117.015503 45.0 117.016701 80.0 117.017899 110.0 117.019096 91.0 117.020302 53.0 117.028702 62.0 117.0299 61.0 119.032097 60.0 119.033302 92.0 119.0345 89.0 119.035797 56.0 161.042099 63.0 161.044098 91.0 161.046005 82.0 161.048004 51.0 179.052597 51.0 179.054794 71.0 179.057098 60.0 204.084793 68.0 204.087601 77.0 204.090302 54.0 219.050598 47.0 221.066605 55.0 399.093414 73.0 399.101013 175.0 399.10849 287.0 399.116089 323.0 399.123688 223.0 399.131195 118.0 459.098785 45.0 459.108093 163.0 459.117401 468.0 459.126801 793.0 459.136108 999.0 459.145386 755.0 459.154785 434.0 459.164093 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352125 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 136.1852 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_12b_NEG:scan:3210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352125 SCANS=30586 57.0336 86.0 59.012699 133.0 69.033302 52.0 71.012802 195.0 71.049202 59.0 72.991898 35.0 73.028297 213.0 78.917801 46.0 78.958 281.0 79.956299 91.0 80.915703 56.0 80.964104 882.0 81.0336 46.0 83.049301 148.0 85.028503 70.0 87.0075 33.0 90.984802 86.0 95.049004 44.0 96.959 999.0 96.966904 37.0 96.968803 54.0 97.028503 143.0 97.064598 33.0 99.043999 97.0 109.064598 47.0 110.974503 40.0 111.044197 53.0 115.039001 37.0 127.038803 44.0 129.054504 59.0 135.116898 385.0 137.096207 45.0 139.075195 118.0 141.054901 41.0 161.096893 37.0 167.011307 92.0 189.128204 36.0 191.143295 44.0 199.097 523.0 218.036301 104.0 218.0634 148.0 227.108597 125.0 241.002502 125.0 243.103195 60.0 259.083313 39.0 281.069489 50.0 303.162292 60.0 319.19101 64.0 351.179504 32.0 395.175812 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352126 PEPMASS=325.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 112.0413 Da; putative annotation: N/A; putative formula: C8H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352126 SCANS=30587 57.033501 145.0 59.012798 98.0 71.012703 46.0 71.049103 55.0 73.028603 83.0 75.007599 29.0 83.0494 78.0 85.028297 60.0 85.064903 142.0 87.044098 46.0 95.049202 74.0 97.064598 44.0 99.043999 64.0 101.023102 54.0 101.059799 222.0 109.064796 43.0 111.044098 88.0 111.080597 130.0 113.059402 55.0 121.064697 60.0 123.080597 364.0 125.095703 29.0 127.039101 288.0 129.054596 53.0 135.117096 174.0 137.095993 37.0 139.075607 145.0 145.050095 130.0 151.112 41.0 157.085907 36.0 193.121704 32.0 201.164093 61.0 219.175507 79.0 237.149597 34.0 237.185196 27.0 242.985397 42.0 245.154999 30.0 263.165588 249.0 264.168396 46.0 279.159698 39.0 281.175903 999.0 282.179688 201.0 283.061493 28.0 283.134094 51.0 307.155792 278.0 308.158386 62.0 309.207214 33.0 325.101196 101.0 325.16571 887.0 325.200989 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352127 PEPMASS=456.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 244.9979 Da; putative annotation: N/A; putative formula: C12H7NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-2-2_NEG:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352127 SCANS=30588 71.014198 65.0 103.9207 43.0 122.0382 86.0 123.045197 134.0 125.873901 62.0 141.936707 135.0 142.944397 79.0 143.952301 64.0 156.960297 48.0 158.939407 139.0 159.947601 80.0 172.955307 44.0 175.941895 202.0 179.989304 82.0 184.955795 115.0 185.963196 108.0 186.935104 64.0 195.103806 100.0 195.983994 102.0 211.978195 57.0 213.957596 241.0 216.9814 159.0 229.953705 65.0 235.978302 277.0 249.999496 42.0 250.031601 66.0 252.048401 53.0 259.962311 72.0 260.970703 104.0 261.995087 78.0 263.973999 203.0 264.981598 62.0 265.990814 44.0 266.026398 45.0 267.033203 186.0 268.041992 75.0 295.02951 77.0 308.03479 151.0 309.044312 100.0 320.0354 43.0 336.03009 58.0 337.038513 103.0 338.011688 75.0 350.046387 61.0 380.057709 59.0 410.068298 999.0 411.076508 367.0 412.084198 446.0 456.0755 332.0 456.281494 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352128 PEPMASS=463.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 232.0784 Da; putative annotation: N/A; putative formula: C11H12N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352128 SCANS=30589 158.039001 21.0 202.028595 999.0 203.036499 31.0 211.079102 29.0 213.056305 61.0 229.051498 22.0 241.053406 24.0 300.100403 75.0 301.102112 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352129 PEPMASS=676.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 294.2917 Da; putative annotation: N/A; putative formula: C20H38O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096893_n:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352129 SCANS=30590 52.405499 88.0 53.886002 99.0 57.345001 97.0 59.012402 743.0 61.442101 111.0 68.073601 115.0 71.012299 350.0 71.411697 115.0 78.714203 113.0 89.022903 999.0 89.333298 123.0 91.906097 114.0 98.022697 135.0 101.022697 650.0 113.023003 376.0 115.038803 129.0 119.033501 474.0 123.996597 115.0 125.095802 417.0 137.049301 140.0 187.096603 251.0 241.217896 202.0 281.285706 353.0 308.025909 131.0 311.295105 122.0 382.332611 695.0 439.395294 133.0 493.842499 125.0 663.804382 155.0 676.432922 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352130 PEPMASS=433.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 256.0352 Da; putative annotation: N/A; putative formula: C7H13O8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_C18neg:scan:4060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352130 SCANS=30591 51.4991 72.0 52.594601 71.0 59.012501 317.0 71.012497 603.0 73.027901 81.0 74.239502 79.0 75.007401 99.0 85.028198 499.0 87.007301 303.0 95.012802 94.0 98.115196 89.0 99.007301 113.0 113.023102 570.0 115.002296 126.0 159.029495 140.0 165.3797 76.0 175.039398 275.0 176.046997 118.0 179.047806 95.0 189.054199 120.0 190.064301 96.0 229.010803 92.0 230.020905 148.0 242.019699 339.0 250.1064 91.0 257.043396 999.0 257.083313 119.0 274.011292 229.0 399.938599 96.0 433.074799 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352131 PEPMASS=357.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Centrolobol (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:33_DHA_ester_V70_NMBHA_F2_phosphite:scan:3448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352131 SCANS=30592 57.0345 71.0 65.039597 136.0 69.032501 49.0 69.0345 957.0 71.050102 62.0 81.0345 54.0 91.055298 92.0 93.031502 45.0 93.0345 762.0 93.0709 103.0 95.050201 410.0 105.071198 49.0 106.042397 79.0 107.050201 143.0 109.065903 91.0 115.040001 52.0 117.0709 62.0 119.050201 432.0 119.086304 38.0 120.057899 46.0 121.065903 190.0 121.102097 165.0 123.0811 46.0 132.057999 90.0 133.065903 108.0 135.081497 860.0 135.117798 117.0 145.065796 242.0 145.102203 46.0 146.073593 42.0 147.081497 580.0 147.117996 68.0 149.097198 44.0 149.133499 424.0 160.089401 174.0 161.097305 94.0 161.133606 95.0 163.076599 64.0 164.084503 56.0 165.055603 57.0 173.476196 80.0 175.112701 55.0 186.105301 41.0 187.1129 40.0 187.149094 170.0 213.164795 307.0 239.180496 56.0 269.19101 257.0 295.206604 999.0 313.217285 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352132 PEPMASS=637.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 296.0888 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352132 SCANS=30593 59.012402 134.0 61.9869 36.0 71.012398 176.0 72.991501 21.0 73.027901 50.0 83.011902 19.0 85.028099 78.0 87.007103 37.0 89.023003 202.0 91.798302 26.0 93.033096 27.0 97.028 24.0 99.007301 24.0 101.023003 228.0 109.027901 29.0 113.022903 198.0 119.033302 91.0 123.043602 46.0 125.023003 89.0 131.033493 20.0 133.028 19.0 135.0439 141.0 137.0233 129.0 143.0336 32.0 149.023499 41.0 150.030899 49.0 151.038803 969.0 151.051193 34.0 152.042206 24.0 161.023193 304.0 161.044693 51.0 167.087402 18.0 179.033905 75.0 179.055405 29.0 193.049393 72.0 221.066193 66.0 223.060806 49.0 253.044403 39.0 253.071304 999.0 253.098999 19.0 254.075104 69.0 295.080994 94.0 313.092499 76.0 355.102386 237.0 429.723389 19.0 449.675812 18.0 457.134796 38.0 475.144104 34.0 517.15332 34.0 637.202026 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352133 PEPMASS=679.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 500.3323 Da; putative annotation: N/A; putative formula: C23H44N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_13:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352133 SCANS=30594 71.012199 182.0 73.027901 30.0 85.027702 29.0 87.006897 40.0 89.022697 169.0 97.027802 33.0 101.022697 217.0 113.022797 104.0 119.033401 65.0 125.022598 98.0 143.033295 37.0 161.043793 50.0 179.054199 42.0 221.066101 21.0 235.080307 119.0 253.092407 34.0 263.076691 11.0 281.247101 999.0 305.086212 29.0 397.084503 10.0 397.132812 605.0 415.144012 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352134 PEPMASS=683.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 342.1204 Da; putative annotation: N/A; putative formula: C15H10N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:6847 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352134 SCANS=30595 73.027802 162.0 97.024399 189.0 101.024002 567.0 115.161598 162.0 116.923798 162.0 119.033401 162.0 119.942902 162.0 123.987396 162.0 127.976601 162.0 143.039703 378.0 143.317093 162.0 146.960602 162.0 161.043503 999.0 162.043793 162.0 168.988205 162.0 171.099396 162.0 179.059601 378.0 263.078094 378.0 271.019592 162.0 281.068909 189.0 310.989594 162.0 323.103088 162.0 325.177795 162.0 325.994385 162.0 333.073792 162.0 339.190613 189.0 340.208588 162.0 340.981506 162.0 341.194305 567.0 350.964294 162.0 383.156586 162.0 383.836304 162.0 405.016113 162.0 424.992493 162.0 427.066589 162.0 454.896088 162.0 465.878204 162.0 466.97699 162.0 480.955994 378.0 484.992706 162.0 562.956726 189.0 569.058594 162.0 570.960999 162.0 574.970886 189.0 628.830872 189.0 628.950684 567.0 629.825073 189.0 646.843384 189.0 682.929626 189.0 683.425476 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352135 PEPMASS=247.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 50.9805 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_79NEG:scan:3812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352135 SCANS=30596 60.485802 87.0 86.530502 81.0 91.150299 76.0 106.714897 87.0 112.378502 95.0 116.928802 283.0 122.095596 84.0 134.061203 87.0 134.318497 81.0 135.064697 288.0 135.843002 82.0 148.7341 78.0 148.763504 83.0 148.774597 101.0 148.783997 130.0 148.804001 130.0 148.815399 75.0 173.474792 101.0 178.051804 82.0 179.055405 999.0 191.944107 72.0 197.146698 81.0 199.661194 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352136 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 418.1641 Da; putative annotation: N/A; putative formula: C23H22N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352136 SCANS=30597 57.033699 245.0 57.349602 128.0 59.012901 337.0 71.013 349.0 72.992302 384.0 73.028603 534.0 75.008003 233.0 81.0336 197.0 83.013 152.0 85.028603 342.0 87.007896 318.0 87.044197 155.0 95.049202 132.0 97.028702 305.0 99.008102 140.0 101.023598 202.0 109.065102 119.0 111.008102 150.0 111.043999 170.0 112.984703 260.0 113.023598 300.0 116.927803 266.0 121.867104 123.0 123.043999 275.0 124.040398 139.0 125.060097 280.0 127.039101 196.0 135.081299 160.0 137.059799 220.0 139.039001 286.0 145.050598 133.0 149.9729 128.0 151.039597 140.0 151.075394 219.0 153.055405 199.0 157.049698 164.0 160.841507 232.0 163.075699 112.0 167.071304 166.0 172.266998 128.0 177.053497 142.0 177.091797 136.0 189.705399 131.0 191.108307 143.0 195.067505 182.0 219.416306 999.0 303.153015 205.0 503.183289 155.0 535.244385 126.0 581.231384 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352137 PEPMASS=470.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 261.1288 Da; putative annotation: N/A; putative formula: C15H20NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352137 SCANS=30598 55.018299 30.0 59.0131 272.0 60.016399 27.0 60.726898 21.0 61.541199 20.0 71.013298 309.0 72.0168 43.0 72.9925 50.0 73.028999 59.0 82.299896 19.0 83.013397 51.0 85.029198 95.0 86.032799 53.0 87.0084 34.0 89.024101 144.0 90.027298 35.0 92.787003 22.0 96.960098 160.0 99.008698 29.0 101.024498 212.0 102.027702 69.0 111.008797 31.0 113.024696 58.0 114.443001 31.0 131.035095 60.0 134.037598 120.0 135.040497 64.0 137.024399 41.0 149.045807 62.0 149.061005 34.0 161.045502 27.0 178.027206 51.0 179.029907 52.0 193.050598 122.0 194.053894 92.0 277.128998 45.0 278.133087 54.0 293.085114 26.0 319.472809 28.0 409.173309 130.0 410.17511 999.0 435.264801 25.0 470.083801 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352138 PEPMASS=731.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 538.5061 Da; putative annotation: N/A; putative formula: C33H66N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352138 SCANS=30599 59.013802 90.0 71.013802 183.0 72.017403 35.0 72.992897 54.0 75.008797 46.0 81.282898 55.0 85.029404 176.0 87.008698 66.0 89.024597 50.0 113.024399 239.0 114.027901 66.0 115.029198 38.0 142.603394 27.0 152.996704 57.0 253.216904 204.0 254.2229 31.0 255.227798 36.0 267.196991 100.0 267.231598 36.0 403.956909 24.0 555.511719 74.0 713.531982 44.0 731.542786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352139 PEPMASS=368.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 131.0383 Da; putative annotation: N/A; putative formula: C8H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD1:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352139 SCANS=30600 59.012402 28.0 61.9869 19.0 71.012398 22.0 80.963799 13.0 87.007401 13.0 89.023102 17.0 101.023102 14.0 113.0233 47.0 148.039597 81.0 160.039703 104.0 160.075806 19.0 162.055298 321.0 172.076599 22.0 174.055405 89.0 186.055496 50.0 188.035004 999.0 188.069794 11.0 202.051102 27.0 204.066193 53.0 206.045807 920.0 216.066605 55.0 230.046204 202.0 248.057098 654.0 278.068604 14.0 308.080688 21.0 368.100006 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352140 PEPMASS=697.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 503.3813 Da; putative annotation: N/A; putative formula: C31H55NP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352140 SCANS=30601 57.0336 11.0 59.012901 225.0 71.013 149.0 73.028603 28.0 83.013298 18.0 85.0289 119.0 89.023903 94.0 97.029198 11.0 98.060898 14.0 101.024002 53.0 109.029297 25.0 140.071503 41.0 171.138901 400.0 176.092896 11.0 184.170502 379.0 194.103195 169.0 208.171097 10.0 226.181 25.0 238.181702 14.0 270.207397 60.0 330.228699 48.0 348.239105 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352141 PEPMASS=387.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 20.0871 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:084_p2_60min_VM_UR_Claudia_r1_DDA_NEG:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352141 SCANS=30602 113.0243 163.0 120.236504 71.0 127.863503 54.0 127.870903 59.0 127.897598 51.0 127.909698 56.0 127.944397 52.0 127.959198 56.0 127.976799 45.0 128.004898 44.0 128.019302 45.0 129.019501 89.0 143.091904 65.0 157.014008 183.0 168.377808 38.0 171.065399 39.0 175.024704 119.0 190.994904 69.0 191.011398 53.0 191.024399 45.0 191.044998 58.0 191.068207 63.0 191.082993 58.0 191.106293 51.0 191.123703 86.0 191.168594 59.0 191.189407 45.0 191.246796 61.0 191.267502 42.0 191.320099 58.0 191.844498 88.0 193.035904 102.0 199.950104 51.0 200.850006 79.0 207.873001 65.0 239.639694 63.0 263.090607 83.0 283.852814 163.0 307.806305 41.0 315.703186 42.0 315.738312 44.0 315.826599 37.0 315.857086 41.0 316.035614 47.0 327.180389 214.0 341.303589 41.0 341.361298 251.0 343.624786 56.0 349.111603 60.0 369.191193 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352142 PEPMASS=888.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 727.6334 Da; putative annotation: N/A; putative formula: C44H81N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_17_neg:scan:5344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352142 SCANS=30603 68.994598 21.0 71.012802 664.0 71.019501 15.0 72.016197 19.0 72.044502 39.0 72.992104 23.0 73.028397 29.0 83.012604 30.0 85.028297 81.0 87.007698 21.0 89.0168 27.0 89.023399 999.0 89.029701 28.0 90.026604 28.0 95.012802 51.0 99.0075 16.0 100.039299 19.0 101.015602 20.0 101.023399 572.0 102.026604 34.0 112.984802 34.0 113.014099 17.0 113.0233 350.0 114.026497 25.0 119.033897 496.0 119.043701 16.0 120.037598 17.0 131.033905 42.0 143.033798 58.0 161.044495 49.0 179.054993 112.0 218.331802 67.0 303.298401 17.0 337.347412 265.0 338.3508 68.0 365.342285 37.0 367.356689 19.0 383.351715 101.0 384.355408 48.0 408.383698 30.0 426.395203 19.0 438.394989 698.0 439.397095 187.0 440.403687 25.0 648.764893 15.0 662.61438 22.0 680.624329 77.0 681.619995 26.0 842.676514 79.0 843.670715 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352143 PEPMASS=357.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 139.1386 Da; putative annotation: N/A; putative formula: C9H17N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-2_neg:scan:10343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352143 SCANS=30604 102.054901 301.0 123.081299 60.0 128.033707 567.0 140.057404 32.0 141.070602 129.0 156.1306 68.0 156.144699 68.0 166.127701 140.0 184.1306 37.0 197.1185 114.0 199.1409 115.0 206.853394 78.0 209.131805 176.0 210.112198 763.0 228.128998 123.0 245.129395 85.0 251.1689 129.0 313.173798 480.0 342.098694 201.0 342.117004 100.0 357.145691 51.0 357.170013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352144 PEPMASS=1135.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 956.4987 Da; putative annotation: N/A; putative formula: C62H72N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352144 SCANS=30605 85.028198 68.0 87.645302 25.0 89.023102 226.0 95.012604 40.0 99.006599 26.0 101.023102 281.0 112.984398 23.0 113.023201 235.0 119.033699 92.0 129.540497 29.0 131.033905 70.0 134.468704 23.0 143.033997 53.0 161.044601 188.0 179.054703 115.0 221.066101 155.0 252.252396 31.0 261.331787 27.0 305.087189 29.0 603.390686 999.0 604.392273 358.0 617.405823 33.0 645.400085 110.0 646.415283 35.0 675.40979 35.0 721.148926 29.0 765.448181 71.0 766.43512 40.0 979.920715 29.0 1089.548096 396.0 1090.549927 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352145 PEPMASS=781.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 602.4191 Da; putative annotation: N/A; putative formula: C37H62O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K4_neg1_BR1:scan:4293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352145 SCANS=30606 54.3899 41.0 56.170399 37.0 59.012299 60.0 70.354797 319.0 71.012299 67.0 75.938202 40.0 77.452904 35.0 81.6362 38.0 81.720703 48.0 83.717201 41.0 89.023102 92.0 93.673897 38.0 101.022903 97.0 101.837196 41.0 113.023201 51.0 119.033997 55.0 131.251007 44.0 132.353607 40.0 145.469803 37.0 161.0448 94.0 179.055099 183.0 220.051697 52.0 735.467529 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352146 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-NORMETANEPHRINE (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep2:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352146 SCANS=30607 148.053101 657.0 149.060303 999.0 149.0961 162.0 149.778595 72.0 158.059494 342.0 158.846207 171.0 159.995804 81.0 160.038803 243.0 160.842407 306.0 161.049301 306.0 162.069 180.0 164.080795 144.0 165.415298 81.0 177.071106 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352147 PEPMASS=233.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 52.0308 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P8_NEG:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352147 SCANS=30608 52.714401 34.0 57.033298 75.0 59.012501 326.0 69.033096 85.0 70.044098 125.0 71.012497 146.0 71.048897 61.0 72.504898 34.0 72.991699 69.0 73.028198 153.0 75.007401 350.0 83.048897 181.0 85.028397 60.0 87.007301 42.0 87.0438 158.0 89.023399 97.0 95.048798 58.0 97.064697 62.0 101.0233 176.0 101.059799 46.0 109.064499 82.0 113.0597 48.0 115.038498 69.0 115.221703 34.0 125.1082 32.0 125.964203 34.0 131.0336 112.0 153.054092 55.0 160.057098 32.0 179.1017 32.0 215.091293 136.0 228.866104 38.0 233.068802 185.0 233.102707 999.0 233.154495 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352148 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 350.1373 Da; putative annotation: N/A; putative formula: C19H26O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352148 SCANS=30609 57.033501 218.0 59.012901 568.0 69.033501 177.0 71.012703 248.0 72.992203 664.0 73.028397 999.0 75.007698 406.0 81.0336 171.0 83.012604 214.0 85.028503 288.0 87.007599 532.0 95.049103 290.0 97.028297 481.0 99.007698 381.0 99.0439 323.0 101.023201 321.0 109.028702 285.0 111.007599 251.0 111.044197 299.0 113.023499 319.0 113.059898 158.0 115.920097 177.0 123.043999 363.0 125.023399 213.0 125.059402 172.0 127.038803 211.0 129.018097 247.0 135.0439 196.0 137.059799 261.0 139.0392 255.0 143.033905 184.0 149.059906 198.0 151.0392 245.0 151.0755 229.0 153.055603 237.0 157.049606 153.0 160.841705 230.0 162.838593 196.0 165.055206 174.0 167.070908 232.0 175.0755 167.0 181.049698 297.0 191.071198 183.0 209.082001 162.0 217.087402 171.0 225.726303 200.0 245.082306 166.0 303.125793 169.0 349.132111 163.0 527.202026 488.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352149 PEPMASS=281.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:AC000427 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 32.1732 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_RVR0066_L_085_NEG_10Oct16_Lola-WCSH8005:scan:3168 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352149 SCANS=30610 87.113197 15.0 107.368797 25.0 113.331398 11.0 117.194504 56.0 124.941498 41.0 129.261902 38.0 137.167999 14.0 141.054504 22.0 147.138794 13.0 161.219604 39.0 167.107407 80.0 171.258804 42.0 177.186493 21.0 183.351105 77.0 191.1922 119.0 193.278305 145.0 195.043594 27.0 196.0392 19.0 199.179306 480.0 207.2388 41.0 209.354401 63.0 213.273193 125.0 219.211395 115.0 221.173996 343.0 223.019104 28.0 225.171402 35.0 237.270004 999.0 239.364395 50.0 249.070801 96.0 253.411606 41.0 263.249207 438.0 280.363586 61.0 281.457214 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352150 PEPMASS=529.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 348.1227 Da; putative annotation: N/A; putative formula: C12H16N10OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352150 SCANS=30611 59.012501 999.0 71.012398 554.0 85.028 72.0 89.023003 578.0 96.958603 64.0 97.999702 574.0 99.0075 88.0 101.022903 197.0 108.020302 161.0 113.023102 129.0 123.043999 709.0 123.079803 65.0 125.023102 67.0 139.038406 93.0 149.044006 66.0 151.039093 94.0 153.054703 139.0 157.086304 131.0 157.620697 63.0 167.034103 165.0 167.069794 89.0 168.065308 69.0 171.065399 185.0 189.075104 87.0 195.030106 101.0 197.045197 235.0 198.047699 88.0 201.991592 61.0 209.045197 263.0 239.055496 72.0 257.472992 59.0 288.102814 98.0 289.144409 70.0 291.340302 60.0 303.124207 162.0 305.103302 155.0 306.102386 63.0 320.127686 394.0 333.133087 311.0 335.152191 82.0 347.113403 94.0 348.131195 215.0 349.134705 129.0 351.146088 116.0 405.514099 83.0 469.141998 104.0 483.187714 181.0 497.164215 261.0 504.613312 64.0 529.180908 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352151 PEPMASS=571.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 270.1462 Da; putative annotation: N/A; putative formula: C14H22O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352151 SCANS=30612 57.0345 12.0 59.013901 436.0 68.995697 25.0 71.013702 50.0 73.029297 35.0 78.959099 16.0 83.014 29.0 85.029602 26.0 91.459503 40.0 95.013901 51.0 96.969902 18.0 101.024902 26.0 108.376503 10.0 113.024498 14.0 123.008904 359.0 124.016602 999.0 125.024597 32.0 129.7052 10.0 138.032303 44.0 139.040207 356.0 150.032806 26.0 161.0457 32.0 165.055893 33.0 207.139694 19.0 209.118195 58.0 225.150299 52.0 227.071304 22.0 227.128998 274.0 251.129105 13.0 269.139404 17.0 283.082306 71.0 287.150208 27.0 363.226898 12.0 543.538025 13.0 553.228882 28.0 571.243286 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352152 PEPMASS=243.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_1:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352152 SCANS=30613 59.012699 120.0 60.052299 73.0 69.033699 89.0 71.012802 101.0 85.586502 97.0 111.080399 112.0 113.023201 255.0 136.890594 143.0 146.960495 267.0 171.102097 230.0 174.9561 164.0 181.123199 173.0 183.102493 205.0 198.973999 117.0 200.348297 99.0 207.101898 211.0 225.112793 999.0 225.827301 170.0 242.873001 106.0 243.037796 98.0 243.124496 761.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352153 PEPMASS=773.638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.5815 Da; putative annotation: N/A; putative formula: C36H74N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:5170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352153 SCANS=30614 83.013199 44.0 85.028702 86.0 87.007896 49.0 89.023697 999.0 89.030098 31.0 90.027 77.0 95.013 57.0 101.023598 823.0 101.031097 37.0 102.027199 91.0 113.023697 376.0 114.026604 44.0 119.034103 210.0 122.781197 19.0 131.034302 58.0 141.103699 19.0 143.034393 85.0 144.037094 22.0 149.044998 24.0 161.044907 110.0 179.056 54.0 283.264496 46.0 284.267395 48.0 305.026886 45.0 308.295593 30.0 309.2995 25.0 561.56543 25.0 564.534424 25.0 565.5401 175.0 670.063416 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352154 PEPMASS=200.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 67.0053 Da; putative annotation: N/A; putative formula: C3HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D001d-14:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352154 SCANS=30615 65.0131 739.0 65.9972 111.0 66.0084 816.0 81.044601 210.0 82.039497 252.0 89.013199 108.0 90.008499 167.0 91.0289 220.0 92.024002 200.0 99.9245 721.0 105.044601 318.0 106.039902 658.0 107.035103 113.0 116.0243 240.0 118.039902 194.0 119.023697 92.0 119.047302 87.0 120.019203 150.0 120.056 122.0 121.050903 93.0 130.039795 252.0 131.035202 281.0 131.060898 156.0 132.055603 400.0 133.050903 189.0 134.034897 260.0 134.070908 121.0 135.030304 103.0 135.066406 105.0 145.050705 131.0 146.035004 297.0 146.071396 156.0 147.066605 304.0 157.050995 288.0 158.034897 322.0 158.046707 312.0 158.057907 89.0 158.071396 604.0 159.029907 233.0 159.066498 481.0 160.074799 121.0 172.061996 264.0 173.045807 797.0 173.082306 908.0 174.066101 175.0 174.0784 166.0 185.070801 106.0 199.850098 456.0 200.0569 624.0 200.093704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352155 PEPMASS=386.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,5-DIMETHOXYPHENOL"" (delta mass: 233.0556 Da; putative annotation: N/A; putative formula: C10H3N9O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_2:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352155 SCANS=30616 64.907501 12.0 78.958099 999.0 78.962303 14.0 96.467499 12.0 96.968597 290.0 114.055 51.0 128.795303 13.0 130.086502 19.0 133.900208 12.0 137.033401 14.0 137.310303 15.0 169.097595 21.0 221.844193 12.0 221.866501 37.0 231.601196 13.0 323.101898 26.0 339.080811 17.0 357.0896 199.0 370.6203 16.0 413.115204 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352156 PEPMASS=412.844 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannose 6-phosphate (delta mass: 153.8218 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352156 SCANS=30617 78.957901 171.0 96.223198 76.0 96.959099 448.0 96.968597 213.0 128.579697 72.0 134.588501 74.0 140.156204 69.0 152.994904 83.0 187.398102 76.0 204.184097 76.0 211.488007 72.0 216.749603 194.0 216.896896 132.0 216.908707 999.0 218.884995 174.0 223.0009 106.0 241.011902 97.0 259.021301 142.0 303.498505 109.0 314.863098 172.0 340.691895 102.0 413.024994 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352157 PEPMASS=413.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 280.101 Da; putative annotation: N/A; putative formula: C10H21N2O3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352157 SCANS=30618 57.034 105.0 59.013199 205.0 72.992699 165.0 73.029099 124.0 79.957199 107.0 80.964897 157.0 85.029503 104.0 87.008499 188.0 97.029503 109.0 97.066002 101.0 99.045097 121.0 111.009003 87.0 111.045601 103.0 113.024696 103.0 115.040497 85.0 121.066299 106.0 123.045601 80.0 123.081902 81.0 127.040604 82.0 133.066605 87.0 135.082703 85.0 137.061401 89.0 149.061905 99.0 149.098099 86.0 151.077805 97.0 161.098495 105.0 163.078094 87.0 165.093307 94.0 175.114594 179.0 177.093903 119.0 189.094193 92.0 201.130997 102.0 219.105606 84.0 219.140793 146.0 245.121307 98.0 263.132294 139.0 281.142792 98.0 289.111908 97.0 307.122101 168.0 307.158112 82.0 325.134003 227.0 351.1138 230.0 369.084015 97.0 369.125305 255.0 369.165802 87.0 395.103302 209.0 396.106415 89.0 413.068207 108.0 413.109192 999.0 413.154999 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352158 PEPMASS=1598.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1419.2367 Da; putative annotation: N/A; putative formula: C95H154N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352158 SCANS=30619 83.012604 29.0 85.028397 75.0 87.007797 61.0 88.039597 29.0 88.752296 18.0 89.017097 23.0 89.023499 999.0 89.0299 35.0 89.271698 19.0 95.012604 50.0 101.023399 905.0 113.023399 484.0 113.519997 18.0 115.038803 20.0 119.033897 280.0 131.033905 55.0 136.975998 19.0 140.010696 27.0 143.033707 84.0 149.044998 32.0 161.044601 61.0 179.054993 87.0 200.569595 21.0 210.530106 18.0 239.237396 72.0 278.247192 24.0 280.264008 198.0 281.247589 58.0 283.265289 174.0 290.250885 27.0 305.028412 28.0 305.060699 38.0 308.258209 65.0 309.279602 688.0 309.316315 120.0 337.309814 167.0 339.326385 24.0 355.321686 125.0 380.352386 145.0 618.580994 753.0 636.593079 187.0 798.63501 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352159 PEPMASS=189.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 100.089 Da; putative annotation: N/A; putative formula: C6H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B2:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352159 SCANS=30620 58.005798 16.0 59.013599 999.0 71.013802 22.0 73.029602 16.0 89.024399 28.0 99.081497 150.0 115.020798 54.0 115.921097 13.0 117.036598 35.0 118.994797 25.0 125.097099 23.0 127.076698 23.0 127.112999 80.0 129.092194 266.0 132.917801 27.0 143.107803 63.0 144.960602 44.0 171.102402 76.0 188.998398 26.0 189.057693 143.0 189.113403 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352160 PEPMASS=721.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 560.32 Da; putative annotation: N/A; putative formula: C28H48O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089768:B12AB:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352160 SCANS=30621 59.0126 384.0 71.012703 311.0 72.991798 11.0 73.028503 48.0 81.033501 12.0 83.012802 27.0 85.028397 53.0 87.007896 80.0 89.023499 324.0 95.013 24.0 97.028702 55.0 99.007797 24.0 101.023697 383.0 111.045097 12.0 112.984901 24.0 113.016296 13.0 113.023903 190.0 119.034401 82.0 125.024002 113.0 127.039101 11.0 131.0345 21.0 133.050293 12.0 139.0392 12.0 143.034302 54.0 157.050201 12.0 161.0448 48.0 174.955795 44.0 179.055603 26.0 221.065903 30.0 235.082199 103.0 253.092804 23.0 277.217102 999.0 278.220215 116.0 311.169708 71.0 312.172699 18.0 313.165985 11.0 325.183685 48.0 339.198792 11.0 397.134491 25.0 415.144287 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352161 PEPMASS=325.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 176.1203 Da; putative annotation: N/A; putative formula: C12H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:MQ_12-7_neg_1:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352161 SCANS=30622 59.012798 479.0 71.012604 53.0 87.0438 54.0 97.064598 23.0 99.007698 47.0 99.044197 118.0 99.080399 27.0 101.0597 51.0 106.041397 29.0 115.075302 33.0 116.927399 29.0 129.054398 26.0 141.091095 153.0 143.070099 28.0 153.091003 37.0 162.103897 37.0 163.112106 126.0 165.0914 78.0 167.033493 46.0 167.107101 49.0 177.127396 45.0 178.062897 38.0 179.106705 34.0 179.143402 25.0 181.122803 30.0 183.011505 123.0 188.083893 96.0 191.070496 30.0 191.142502 23.0 193.123093 101.0 196.073105 53.0 203.142105 29.0 205.122299 50.0 206.094299 144.0 207.100998 22.0 219.175003 147.0 221.154602 149.0 223.133194 53.0 225.148895 54.0 235.133301 210.0 245.1548 252.0 247.134201 145.0 249.112305 22.0 263.165405 668.0 265.144592 449.0 267.123505 98.0 268.095093 43.0 281.176086 120.0 307.155487 340.0 325.185791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352162 PEPMASS=194.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one (delta mass: 65.0454 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:3909 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352162 SCANS=30623 65.978798 41.0 67.0186 156.0 67.033798 42.0 68.997803 521.0 69.034203 209.0 77.039398 127.0 79.0186 119.0 81.034401 55.0 83.013603 69.0 87.925301 65.0 88.078499 44.0 90.923103 62.0 93.0345 94.0 93.617302 45.0 95.013802 626.0 95.050301 222.0 96.053497 261.0 97.029602 101.0 103.920197 58.0 107.013901 325.0 110.763702 41.0 111.009003 58.0 113.922401 43.0 121.029297 130.0 123.008698 999.0 123.045197 79.0 124.012001 106.0 124.016502 455.0 125.024498 237.0 132.855194 47.0 135.045197 68.0 137.024399 762.0 150.915405 87.0 151.003601 211.0 151.039993 220.0 165.055405 58.0 166.026794 97.0 168.925598 66.0 169.400696 45.0 179.0345 49.0 182.442993 46.0 194.060898 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352163 PEPMASS=765.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 614.1731 Da; putative annotation: N/A; putative formula: C34H34N2O3S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352163 SCANS=30624 58.8578 22.0 59.014301 51.0 71.014198 170.0 72.349602 18.0 72.993301 45.0 75.008698 26.0 85.025902 24.0 85.029999 33.0 87.009102 45.0 89.024902 66.0 95.014397 19.0 99.009102 96.0 101.025002 45.0 113.025101 134.0 127.311203 19.0 131.035294 79.0 149.046494 37.0 151.062103 187.0 191.0569 35.0 227.770905 20.0 260.679688 21.0 283.104889 45.0 307.067688 124.0 320.163696 25.0 464.710602 19.0 525.233826 23.0 526.851318 20.0 705.216614 106.0 723.22168 50.0 765.233887 999.0 765.370422 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352164 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 93.0999 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE90_499:scan:7112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352164 SCANS=30625 51.409199 101.0 53.053699 81.0 61.669498 91.0 64.788002 90.0 67.018402 426.0 73.672897 92.0 77.634903 90.0 79.9571 999.0 91.055099 227.0 91.6707 86.0 91.911003 307.0 93.034599 193.0 104.894402 92.0 117.034401 198.0 119.050201 414.0 121.029602 721.0 163.040497 174.0 224.567093 104.0 228.042206 97.0 231.776901 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352165 PEPMASS=291.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 99.9796 Da; putative annotation: N/A; putative formula: C3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Final:scan:8192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352165 SCANS=30626 51.825401 20.0 55.6521 21.0 55.676201 23.0 55.847698 22.0 57.055901 23.0 57.235199 24.0 61.118401 27.0 61.671299 25.0 65.067802 26.0 66.209297 25.0 73.928802 22.0 74.776199 28.0 84.096703 26.0 96.289101 24.0 117.973999 27.0 131.556305 25.0 180.733902 30.0 191.034698 72.0 203.035095 35.0 207.054504 29.0 219.030396 51.0 223.428604 30.0 227.449295 31.0 247.024704 999.0 248.028305 123.0 255.615097 33.0 291.015015 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352166 PEPMASS=455.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 261.9646 Da; putative annotation: N/A; putative formula: C5H2N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352166 SCANS=30627 59.012501 487.0 71.012497 369.0 72.991699 248.0 75.007401 215.0 79.955902 420.0 80.963699 161.0 85.028 544.0 87.007301 180.0 89.022903 172.0 93.033096 382.0 95.012199 139.0 96.0075 121.0 96.958702 372.0 99.0075 218.0 101.022903 129.0 103.002098 116.0 103.918701 118.0 108.044098 106.0 110.023399 138.0 112.039101 109.0 113.023003 898.0 117.018097 105.0 118.964699 217.0 123.0438 125.0 124.038696 110.0 125.0233 133.0 128.033798 140.0 133.013 110.0 137.0233 999.0 146.960007 266.0 149.045898 140.0 150.054993 107.0 156.954498 120.0 162.054703 132.0 164.0569 459.0 168.029205 325.0 172.990494 916.0 174.955093 228.0 175.023697 115.0 178.049698 314.0 182.027298 356.0 196.975998 117.0 204.009399 411.0 216.980896 519.0 222.007507 115.0 250.003296 108.0 258.00769 333.0 267.072205 134.0 291.043213 182.0 296.099701 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352167 PEPMASS=674.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 481.4503 Da; putative annotation: N/A; putative formula: C31H55N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:4616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352167 SCANS=30628 57.033401 35.0 58.4361 39.0 59.0126 96.0 66.040199 36.0 71.012604 388.0 72.991699 52.0 75.007401 57.0 82.907898 34.0 82.9627 38.0 85.028198 303.0 87.007599 107.0 89.023201 127.0 91.732597 36.0 93.327698 36.0 99.007698 62.0 103.002403 54.0 107.8918 34.0 108.234901 34.0 110.969398 37.0 112.984398 63.0 113.023201 562.0 120.527603 36.0 130.134293 37.0 137.809006 41.0 139.388504 41.0 144.1698 41.0 146.058105 36.0 169.159103 65.0 175.023407 41.0 193.0354 53.0 205.669998 38.0 211.5979 40.0 215.922195 95.0 215.934799 699.0 322.694489 41.0 480.441406 44.0 498.451508 62.0 632.835083 36.0 657.641113 36.0 674.485474 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352168 PEPMASS=337.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 227.1141 Da; putative annotation: N/A; putative formula: C15H17NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:7388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352168 SCANS=30629 97.0317 27.0 110.023003 86.0 116.070602 59.0 130.086304 466.0 131.091705 94.0 146.039093 99.0 146.063797 66.0 179.060699 36.0 188.060699 37.0 201.081802 116.0 231.109695 166.0 241.067596 127.0 265.159485 999.0 291.133392 372.0 292.0755 47.0 293.150299 747.0 299.146515 47.0 337.109894 250.0 337.135315 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352169 PEPMASS=338.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 145.0181 Da; putative annotation: N/A; putative formula: CH3N7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352169 SCANS=30630 57.033501 229.0 59.012798 873.0 71.012802 524.0 72.992104 322.0 73.028503 334.0 80.963997 294.0 85.028397 372.0 86.023598 188.0 87.007698 353.0 89.023399 235.0 99.007698 206.0 101.023399 598.0 109.028603 172.0 110.023804 223.0 112.039299 255.0 113.0233 284.0 124.039497 283.0 125.023399 188.0 135.080704 195.0 138.055099 298.0 149.060303 193.0 161.044693 275.0 161.096405 250.0 162.091705 277.0 163.075699 293.0 163.112106 189.0 164.070908 187.0 188.107697 207.0 189.0914 385.0 191.070206 182.0 193.071106 175.0 205.086502 269.0 206.081497 214.0 206.1185 193.0 207.102402 211.0 208.097504 174.0 210.992493 242.0 232.097198 198.0 233.082001 193.0 249.125198 202.0 250.108307 170.0 251.0914 191.0 293.114807 374.0 294.098389 363.0 295.082703 295.0 337.056213 427.0 337.092987 564.0 337.104706 911.0 338.087189 999.0 338.127502 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352170 PEPMASS=449.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 269.9797 Da; putative annotation: N/A; putative formula: C9H10N2P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Pre:scan:7628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352170 SCANS=30631 59.0131 272.0 61.987598 99.0 71.013397 415.0 73.028999 127.0 83.013496 71.0 85.029099 113.0 87.0084 182.0 89.024101 234.0 99.008598 82.0 101.0242 370.0 113.024399 249.0 119.034798 56.0 123.008797 98.0 125.0243 396.0 137.024307 289.0 151.003693 158.0 159.029907 57.0 161.045395 179.0 168.006195 55.0 169.014099 999.0 177.019608 58.0 179.035004 219.0 193.014297 79.0 211.024796 69.0 215.071701 52.0 216.006195 84.0 221.009003 262.0 231.0298 66.0 239.056396 139.0 258.016693 123.0 274.012299 66.0 275.018585 101.0 286.010406 61.0 287.057098 52.0 300.997986 189.0 302.006897 57.0 303.014404 117.0 317.031097 98.0 334.032013 62.0 335.039886 191.0 345.024597 71.0 361.020813 84.0 373.018494 205.0 374.024109 58.0 403.196686 229.0 404.199585 73.0 405.045685 257.0 406.049286 78.0 417.010498 94.0 449.03479 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352171 PEPMASS=399.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 250.0046 Da; putative annotation: N/A; putative formula: C2H2N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:3957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352171 SCANS=30632 59.012901 403.0 61.987301 163.0 71.012802 163.0 81.881699 112.0 89.023399 303.0 101.023102 191.0 113.023697 151.0 116.927696 999.0 125.022903 117.0 125.4841 101.0 130.651993 114.0 131.034393 183.0 149.329605 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352172 PEPMASS=492.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 317.0934 Da; putative annotation: N/A; putative formula: C13H19NO6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_R:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352172 SCANS=30633 52.532101 79.0 59.0131 399.0 71.013397 533.0 75.008202 443.0 85.028999 813.0 87.008202 910.0 94.030197 93.0 95.013702 130.0 99.009003 138.0 101.518501 106.0 112.985802 107.0 113.024696 888.0 116.017899 185.0 118.014198 112.0 141.001801 553.0 198.059402 999.0 218.719803 118.0 242.050797 142.0 295.052185 150.0 316.086304 165.0 338.395996 108.0 348.230408 133.0 399.853485 111.0 428.22821 112.0 492.1203 618.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352173 PEPMASS=214.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 28.0983 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:3452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352173 SCANS=30634 56.0219 100.0 57.1502 100.0 58.997799 100.0 71.0466 100.0 71.050003 400.0 71.054298 100.0 72.0495 100.0 72.052101 300.0 72.054703 200.0 72.056503 100.0 72.059898 100.0 72.275803 100.0 81.034698 100.0 83.0495 200.0 84.0541 200.0 84.383698 100.0 84.973396 100.0 94.044296 100.0 97.027397 100.0 97.034401 100.0 141.127197 300.0 142.127808 100.0 142.128998 100.0 142.131393 200.0 142.137497 100.0 168.052994 100.0 168.144302 200.0 168.145599 200.0 168.149597 300.0 169.159393 200.0 170.158905 599.0 170.161499 999.0 170.162903 999.0 170.165497 899.0 170.168198 400.0 196.133194 100.0 196.136002 100.0 196.138901 200.0 196.1418 300.0 196.143204 300.0 196.148895 100.0 196.151794 100.0 196.178894 100.0 197.120499 100.0 200.227203 100.0 214.144806 100.0 214.147797 200.0 214.153793 799.0 214.158203 300.0 214.167206 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352174 PEPMASS=259.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 29.9889 Da; putative annotation: N/A; putative formula: C4H-2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1665_Ld1s_plus_ABX_spleen_P79_20200815192558:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352174 SCANS=30635 52.804798 102.0 53.521 101.0 68.989799 152.0 69.5149 176.0 69.518799 593.0 78.954803 846.0 85.898598 116.0 96.540298 300.0 96.968803 796.0 100.377502 97.0 146.711807 101.0 154.991806 999.0 174.998199 769.0 178.992203 169.0 190.730896 112.0 190.992294 119.0 192.989105 152.0 198.999496 171.0 210.9991 122.0 218.987503 126.0 230.986099 225.0 238.994003 198.0 258.978485 150.0 259.001404 339.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352175 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 302.1164 Da; putative annotation: N/A; putative formula: C18H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352175 SCANS=30636 57.0336 204.0 59.012699 553.0 71.012802 374.0 72.992401 565.0 73.028503 725.0 75.007698 224.0 77.758904 121.0 80.642303 122.0 83.012901 142.0 85.028503 306.0 87.007698 488.0 95.049202 122.0 97.028702 336.0 99.008102 174.0 99.043999 272.0 101.023399 350.0 107.049301 165.0 109.065002 129.0 111.007301 166.0 111.043999 219.0 112.984398 134.0 113.0233 249.0 113.0597 182.0 116.927597 195.0 121.065002 164.0 123.044502 303.0 125.023499 172.0 125.059799 292.0 127.039398 202.0 129.470398 123.0 137.060394 206.0 139.039093 278.0 147.080902 207.0 149.060303 168.0 153.054993 135.0 155.680298 125.0 175.075897 179.0 177.091705 144.0 179.069901 156.0 191.070496 163.0 193.085693 134.0 215.107895 146.0 218.9944 999.0 221.084396 135.0 229.083694 121.0 245.081802 162.0 301.109589 125.0 303.134308 172.0 405.160614 220.0 483.155212 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352176 PEPMASS=587.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 410.2154 Da; putative annotation: N/A; putative formula: C18H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352176 SCANS=30637 50.805698 17.0 71.012703 46.0 75.007698 108.0 77.873497 17.0 78.402 22.0 80.391098 19.0 84.7724 20.0 87.007401 25.0 97.608498 17.0 99.007698 80.0 115.075401 197.0 129.018097 128.0 141.018204 31.0 143.0849 23.0 145.395203 18.0 159.029099 32.0 159.385803 20.0 163.690308 18.0 165.944199 17.0 177.039597 158.0 210.274796 25.0 221.324005 27.0 221.3452 19.0 230.063202 18.0 257.102692 26.0 275.644409 21.0 293.123901 999.0 371.062195 19.0 384.091705 18.0 418.685791 18.0 435.025513 19.0 449.23349 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352177 PEPMASS=873.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 694.1525 Da; putative annotation: N/A; putative formula: C39H26N4O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-WM_n:scan:7038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352177 SCANS=30638 83.013 33.0 85.028603 64.0 87.007797 39.0 88.039597 24.0 89.023499 999.0 90.026901 26.0 95.013 45.0 101.023399 812.0 102.027 28.0 113.023499 386.0 113.0327 10.0 114.026802 22.0 119.033897 234.0 125.023003 11.0 131.033997 58.0 143.033798 82.0 149.044495 35.0 161.044907 50.0 179.055405 65.0 239.237701 61.0 278.248901 23.0 280.264313 153.0 281.266388 19.0 290.246887 17.0 305.038391 14.0 308.259613 43.0 337.34729 104.0 338.351288 21.0 365.340515 24.0 367.358307 24.0 382.367615 11.0 383.351807 71.0 384.354492 14.0 408.383606 103.0 409.38559 24.0 618.61438 12.0 646.613586 371.0 647.617371 163.0 664.622314 79.0 665.627014 33.0 826.671082 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352178 PEPMASS=475.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run649:scan:2269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352178 SCANS=30639 70.663597 12.0 81.411102 11.0 83.069397 13.0 93.034599 99.0 106.235802 14.0 117.034698 999.0 117.039497 31.0 119.050301 53.0 131.0504 18.0 135.045197 960.0 145.029694 16.0 161.024506 363.0 173.496597 41.0 173.505096 29.0 179.035095 76.0 201.180405 15.0 202.078796 479.0 202.095901 131.0 202.1008 68.0 202.113907 22.0 209.081894 24.0 251.107895 102.0 254.879196 13.0 267.103088 33.0 313.072998 21.0 349.071808 12.0 443.149811 62.0 456.210602 15.0 475.142914 24.0 475.176697 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352179 PEPMASS=452.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of methyl chlorogenate (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352179 SCANS=30640 61.987 79.0 93.033302 60.0 111.043999 27.0 134.036102 37.0 137.023407 24.0 155.033997 62.0 173.044601 999.0 193.049698 165.0 278.029297 25.0 367.103485 83.0 389.084412 26.0 452.080811 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352180 PEPMASS=595.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 420.2484 Da; putative annotation: N/A; putative formula: C20H32N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:13152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352180 SCANS=30641 57.033798 19.0 58.5891 20.0 59.013199 198.0 69.034103 12.0 71.013199 139.0 72.9925 57.0 73.0289 29.0 73.720398 14.0 75.008202 222.0 75.038002 14.0 83.049797 18.0 85.029099 307.0 87.008301 80.0 89.024101 58.0 91.913803 33.0 93.477898 12.0 95.013603 92.0 99.008598 156.0 103.003403 39.0 103.151398 13.0 107.8834 12.0 113.024399 499.0 114.027802 24.0 115.003601 29.0 117.019402 72.0 120.766403 13.0 129.019302 38.0 134.240402 13.0 154.995895 17.0 160.367493 14.0 167.129593 14.0 175.024704 56.0 189.040298 16.0 194.654694 12.0 194.957794 13.0 231.050995 58.0 249.061401 435.0 250.065308 52.0 267.071411 31.0 277.21701 999.0 278.220703 218.0 289.054688 30.0 297.243988 26.0 318.839813 15.0 356.959686 15.0 362.960602 14.0 400.243591 15.0 407.316498 15.0 527.285583 370.0 528.290222 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352181 PEPMASS=247.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 70.0781 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F1:scan:108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352181 SCANS=30642 53.061501 92.0 54.619999 85.0 59.0131 349.0 68.210602 84.0 71.013298 239.0 72.992798 137.0 75.008202 999.0 106.986298 98.0 108.021797 104.0 111.081398 896.0 120.982498 99.0 139.003204 104.0 141.0923 122.0 157.086304 96.0 159.033401 103.0 171.102707 280.0 173.081802 893.0 184.211197 114.0 187.098404 123.0 217.1194 116.0 247.1185 809.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352182 PEPMASS=642.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLOSE (delta mass: 463.5039 Da; putative annotation: N/A; putative formula: C29H61N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000793:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352182 SCANS=30643 50.122002 48.0 59.012402 688.0 61.159901 47.0 61.9869 105.0 71.012398 358.0 78.917397 108.0 78.957603 327.0 81.126503 52.0 84.439201 53.0 84.989098 430.0 89.022903 566.0 92.926697 59.0 94.923599 55.0 101.023003 543.0 113.022697 210.0 118.968201 91.0 119.0336 390.0 123.764702 52.0 134.350403 54.0 141.060501 51.0 146.718796 48.0 152.988907 67.0 152.994293 999.0 153.998093 64.0 179.054504 89.0 213.389694 111.0 255.231796 94.0 256.236511 81.0 264.129211 66.0 279.232086 78.0 281.247894 590.0 282.250397 115.0 283.242493 86.0 283.251587 47.0 283.265106 623.0 284.267212 346.0 303.231903 482.0 304.236786 473.0 305.215088 458.0 305.250397 477.0 327.231995 282.0 341.108093 196.0 386.291687 91.0 467.173096 54.0 480.441589 777.0 560.409119 585.0 582.541809 193.0 642.490173 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352183 PEPMASS=327.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Desthiobiotin (delta mass: 113.9994 Da; putative annotation: N/A; putative formula: C2H2N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352183 SCANS=30644 59.012699 90.0 85.064796 65.0 95.049004 71.0 111.080498 140.0 112.984596 59.0 119.049301 142.0 121.064697 80.0 123.0439 84.0 135.044098 63.0 145.028595 110.0 145.064804 67.0 150.031296 65.0 161.059998 146.0 163.0392 112.0 173.060196 416.0 177.054901 59.0 187.075394 101.0 199.076294 317.0 212.084106 373.0 213.091095 193.0 225.055801 81.0 225.090897 53.0 239.070297 59.0 239.109299 83.0 239.144104 65.0 240.079102 550.0 241.083298 154.0 241.121994 124.0 242.090805 58.0 244.073303 113.0 255.138794 74.0 257.117401 119.0 259.134186 75.0 265.121796 228.0 266.126892 53.0 267.102295 62.0 267.137604 62.0 268.109711 111.0 283.059601 55.0 283.098206 86.0 283.133514 999.0 284.136993 224.0 285.076904 70.0 285.112915 174.0 285.148987 211.0 291.158813 51.0 309.20639 54.0 314.042999 56.0 327.122986 541.0 327.2164 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352184 PEPMASS=886.502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 707.4454 Da; putative annotation: N/A; putative formula: C33H53N15O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_C8_174:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352184 SCANS=30645 51.306 22.0 59.013199 237.0 67.465599 30.0 71.013397 154.0 80.299301 26.0 85.028999 82.0 87.402298 30.0 88.040199 999.0 88.0457 46.0 89.0242 168.0 90.675499 26.0 101.0243 142.0 107.7108 28.0 113.024597 211.0 119.035004 85.0 143.035004 32.0 161.046005 67.0 179.056 30.0 209.401398 31.0 226.217194 68.0 270.207092 666.0 353.109589 33.0 453.231201 60.0 469.452515 32.0 503.185089 33.0 526.572327 38.0 615.198303 43.0 615.286682 563.0 703.7146 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352185 PEPMASS=411.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 278.1161 Da; putative annotation: N/A; putative formula: C8H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:3623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352185 SCANS=30646 55.017899 220.0 57.033401 409.0 59.0126 986.0 71.012802 171.0 71.0495 270.0 72.991699 504.0 73.028 999.0 78.917099 165.0 80.963898 223.0 81.033203 161.0 83.049004 290.0 85.027901 323.0 85.064903 191.0 87.007103 626.0 87.043503 284.0 95.047897 343.0 96.958298 320.0 97.027603 376.0 97.064598 284.0 99.007202 208.0 99.0439 247.0 99.924301 163.0 101.022797 228.0 109.0644 161.0 111.006699 213.0 111.0438 258.0 113.022903 302.0 113.059303 193.0 115.038696 196.0 123.043503 216.0 123.080299 218.0 125.023804 195.0 125.058998 332.0 127.038696 157.0 127.075798 182.0 135.080994 199.0 137.058594 229.0 137.0952 237.0 139.074402 268.0 149.096298 153.0 151.074997 294.0 153.090302 163.0 161.095093 153.0 165.088394 174.0 177.125595 151.0 178.264603 418.0 179.069504 199.0 179.104904 240.0 205.157104 189.0 219.136795 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352186 PEPMASS=441.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8a-dihydroxy-1-methoxy-7-methyl-1H-isochromene-6,8-dione (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_RG7_01_8295:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352186 SCANS=30647 170.9888 251.0 174.948105 179.0 194.025101 222.0 195.550797 237.0 209.044495 519.0 229.0802 274.0 242.071793 137.0 245.114807 194.0 271.070312 165.0 271.133514 420.0 273.1203 512.0 284.105408 138.0 299.12619 96.0 301.074493 264.0 305.098907 161.0 317.979309 183.0 319.105713 230.0 321.088989 119.0 327.114288 126.0 344.098511 219.0 344.124207 310.0 345.130615 468.0 359.150513 999.0 359.700104 123.0 377.112213 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352187 PEPMASS=287.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 50.0159 Da; putative annotation: N/A; putative formula: C4H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352187 SCANS=30648 55.0182 39.0 57.033901 264.0 59.0131 119.0 67.018501 65.0 68.997704 22.0 69.034103 194.0 71.013298 141.0 71.049698 56.0 81.029099 20.0 81.034203 999.0 82.037399 37.0 83.013496 333.0 83.049797 51.0 84.0214 39.0 85.029198 141.0 89.024101 22.0 92.041199 41.0 93.034401 87.0 95.013702 270.0 95.019302 25.0 95.050201 52.0 97.029297 177.0 99.045097 222.0 107.045097 25.0 108.015999 42.0 109.021301 81.0 111.000702 18.0 111.036598 156.0 113.015602 290.0 116.916603 27.0 123.029503 116.0 124.025597 28.0 125.0093 744.0 126.012901 41.0 127.025299 28.0 135.030396 44.0 137.0103 171.0 151.026993 42.0 153.042801 39.0 155.021393 40.0 167.023697 151.0 179.024307 206.0 180.027603 24.0 185.035797 56.0 197.037003 83.0 203.047501 659.0 204.052399 43.0 209.038895 36.0 269.066193 60.0 287.076385 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352188 PEPMASS=767.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 574.4967 Da; putative annotation: N/A; putative formula: C37H66O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352188 SCANS=30649 57.033501 18.0 59.012699 196.0 68.994499 25.0 71.012802 151.0 72.991997 63.0 73.028297 16.0 75.007698 258.0 85.028397 245.0 86.031601 11.0 87.007599 68.0 89.0233 63.0 95.012703 71.0 99.007698 135.0 101.023102 22.0 103.002602 45.0 112.984596 34.0 113.0233 403.0 114.026398 23.0 115.002403 33.0 117.018204 47.0 129.018295 27.0 157.013107 22.0 175.0242 62.0 193.0345 19.0 205.070496 14.0 231.049896 13.0 249.0616 49.0 253.217194 47.0 255.232803 999.0 256.236115 192.0 257.236786 11.0 279.232788 468.0 280.236511 95.0 281.247803 74.0 282.252411 13.0 303.279114 13.0 505.301392 43.0 506.302887 20.0 529.305725 14.0 767.532227 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352189 PEPMASS=349.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 138.0683 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352189 SCANS=30650 59.012901 360.0 69.033302 149.0 71.012802 316.0 72.992104 392.0 73.028503 476.0 75.007599 213.0 81.033096 156.0 83.049202 106.0 85.028603 446.0 87.007797 752.0 87.044098 131.0 89.023499 119.0 95.048897 108.0 97.028397 221.0 99.043999 304.0 101.023201 278.0 101.059799 115.0 109.028297 127.0 110.023598 94.0 111.044098 107.0 112.039101 105.0 113.023399 248.0 113.059898 101.0 122.060501 89.0 123.0439 155.0 125.059402 140.0 127.038803 142.0 131.033997 97.0 137.059601 166.0 138.054993 140.0 139.075394 114.0 143.034195 91.0 145.050095 148.0 218.118301 149.0 220.207504 274.0 220.233307 143.0 245.094406 113.0 261.123901 118.0 262.147095 104.0 287.1026 170.0 287.139008 125.0 303.153412 113.0 305.110107 417.0 305.149109 235.0 313.091888 91.0 313.129303 146.0 331.097809 122.0 331.137512 196.0 349.096893 925.0 349.144714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352190 PEPMASS=385.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Yohimbic acid (delta mass: 45.9786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352190 SCANS=30651 134.228607 13.0 148.912598 16.0 151.002197 17.0 163.094299 13.0 177.101501 12.0 183.337997 15.0 188.903397 24.0 195.315598 23.0 197.182098 13.0 217.272293 39.0 221.094101 34.0 235.211105 48.0 236.095398 13.0 237.314407 14.0 239.1465 29.0 247.222595 42.0 251.124207 17.0 253.033997 25.0 259.269196 14.0 261.299988 37.0 265.105804 56.0 267.140106 23.0 268.977692 16.0 271.050507 38.0 279.047211 189.0 281.206299 49.0 291.15509 28.0 293.097412 13.0 295.250488 33.0 297.120209 170.0 303.225891 27.0 305.116913 19.0 308.961212 132.0 311.150085 27.0 313.112793 16.0 320.969604 27.0 323.150696 333.0 325.103912 43.0 334.99881 29.0 339.17511 63.0 341.154114 999.0 347.236511 21.0 349.108307 69.0 353.0383 72.0 355.217285 18.0 357.174591 23.0 363.655487 23.0 367.133301 839.0 368.111115 18.0 368.85141 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352191 PEPMASS=365.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 186.0498 Da; putative annotation: N/A; putative formula: C4H6N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:3990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352191 SCANS=30652 52.644798 19.0 59.013199 72.0 67.8563 20.0 71.013397 103.0 71.585098 18.0 77.193298 24.0 85.029099 18.0 88.162697 20.0 89.0243 221.0 101.024399 128.0 108.647301 23.0 113.0243 75.0 119.035004 73.0 121.050697 110.0 129.041901 150.0 132.624695 22.0 137.690201 29.0 141.016403 34.0 161.045502 98.0 179.056305 88.0 283.103302 999.0 283.264404 29.0 305.0849 106.0 365.10611 81.0 365.146088 28.0 365.266907 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352192 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 216.1515 Da; putative annotation: Curcumenol; putative formula: C15H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ128_neg_1:scan:3591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352192 SCANS=30653 57.0336 386.0 59.012901 999.0 71.013 151.0 72.992203 253.0 73.028397 178.0 78.918098 222.0 79.956398 173.0 80.964401 203.0 83.0495 143.0 85.028603 191.0 87.007599 240.0 87.043999 145.0 93.946999 130.0 96.959099 442.0 103.806396 123.0 120.113602 141.0 123.044601 140.0 123.080299 161.0 127.942497 134.0 135.081604 134.0 137.096497 142.0 149.096298 138.0 153.450806 121.0 156.910004 145.0 158.658707 129.0 163.076996 136.0 177.092407 165.0 179.890793 131.0 194.838196 139.0 225.194702 330.0 230.401398 140.0 231.176102 142.0 233.155396 146.0 259.170685 243.0 259.205811 156.0 277.182587 272.0 277.218292 185.0 285.186188 229.0 289.181702 142.0 299.12851 145.0 303.196899 153.0 321.207703 301.0 347.224701 201.0 365.196014 511.0 365.239685 272.0 373.16571 256.0 405.35141 139.0 409.141113 526.0 409.181702 387.0 409.225403 721.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352193 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 115.9934 Da; putative annotation: N/A; putative formula: C4H4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZD3-0803-NEG:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352193 SCANS=30654 112.041 108.0 115.003403 178.0 116.010101 165.0 128.031998 159.0 129.036407 87.0 138.987701 60.0 143.046204 333.0 144.046707 122.0 148.990997 218.0 149.992798 94.0 150.000595 62.0 161.013702 65.0 211.091797 148.0 255.087296 81.0 272.083099 104.0 273.084686 63.0 273.098694 63.0 289.077606 87.0 306.087494 134.0 307.082794 999.0 423.082214 315.0 423.093689 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352194 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 36.9446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ101:scan:5431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352194 SCANS=30655 58.4776 55.0 58.4781 58.0 58.478699 48.0 63.222099 51.0 63.222698 59.0 63.223301 50.0 101.879898 52.0 101.881104 65.0 101.882401 59.0 118.990196 89.0 118.991699 155.0 118.993301 193.0 118.994797 146.0 118.996399 54.0 133.632507 56.0 133.634399 82.0 133.6362 84.0 133.638107 59.0 138.142899 44.0 138.144897 66.0 138.146805 68.0 138.148804 49.0 149.058395 43.0 149.060593 70.0 149.062805 75.0 149.064896 53.0 162.889206 39.0 162.891693 66.0 162.894196 76.0 162.896698 60.0 162.973801 51.0 162.976303 228.0 162.978806 553.0 162.981293 902.0 162.983795 999.0 162.986298 686.0 162.9888 360.0 162.991302 108.0 170.021606 58.0 170.024307 70.0 170.026901 62.0 170.029602 39.0 206.9608 51.0 206.964401 223.0 206.968002 440.0 206.971603 645.0 206.975098 571.0 206.978699 348.0 206.9823 143.0 206.985901 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352195 PEPMASS=810.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 617.4274 Da; putative annotation: N/A; putative formula: C33H51N11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352195 SCANS=30656 59.012901 281.0 67.412903 95.0 70.3741 92.0 71.012802 685.0 72.615196 81.0 72.992104 318.0 73.018898 78.0 73.479401 86.0 76.726601 97.0 76.740997 101.0 80.2696 90.0 80.285797 105.0 80.311501 94.0 80.964203 373.0 82.514603 125.0 84.064697 100.0 85.028503 664.0 87.007797 267.0 89.023399 113.0 99.007797 111.0 103.072304 115.0 113.023499 999.0 116.357101 91.0 124.613403 94.0 133.013596 252.0 135.970306 173.0 142.072601 86.0 152.203598 95.0 153.0168 114.0 154.995499 810.0 155.999496 82.0 164.985901 117.0 165.459106 112.0 175.024399 118.0 179.050903 99.0 197.585007 94.0 214.708694 112.0 215.017899 96.0 225.007706 267.0 375.035187 94.0 381.637299 94.0 413.092987 101.0 469.947998 106.0 674.48877 459.0 675.491394 123.0 696.465088 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352196 PEPMASS=854.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.1717 Da; putative annotation: N/A; putative formula: C35H37N3O3S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:6622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352196 SCANS=30657 85.028503 70.0 87.007896 90.0 89.017799 82.0 89.023598 999.0 95.0131 65.0 101.023598 853.0 113.023697 472.0 119.034103 262.0 131.034607 47.0 143.033707 103.0 145.158905 50.0 161.045395 84.0 179.055206 41.0 211.370804 46.0 305.029114 92.0 365.341614 82.0 390.37439 93.0 507.020905 46.0 511.918701 42.0 553.315125 42.0 646.612976 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352197 PEPMASS=858.721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.665 Da; putative annotation: N/A; putative formula: C40H85N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SFG-WM_n:scan:6377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352197 SCANS=30658 75.614403 11.0 78.958099 61.0 83.0131 24.0 85.028702 76.0 87.008003 45.0 88.039299 15.0 89.016998 26.0 89.023499 999.0 95.013 43.0 101.023399 841.0 101.0345 14.0 105.760803 11.0 112.584602 12.0 113.023499 386.0 119.033897 303.0 131.034103 50.0 143.034195 76.0 149.044907 29.0 152.994797 15.0 154.126602 14.0 158.145599 12.0 161.044907 48.0 168.042404 166.0 179.055206 76.0 182.819 11.0 185.4664 11.0 215.8125 22.0 215.832993 19.0 239.238297 56.0 278.248199 15.0 280.264099 141.0 281.247986 18.0 290.251587 15.0 305.032288 14.0 308.259399 43.0 323.331604 121.0 351.3255 30.0 353.34259 50.0 369.337189 82.0 394.368011 114.0 422.368011 18.0 423.370911 14.0 475.102112 13.0 519.623718 12.0 604.598877 17.0 632.597778 509.0 633.596191 15.0 650.609497 102.0 798.658875 156.0 812.654724 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352198 PEPMASS=659.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 478.1268 Da; putative annotation: N/A; putative formula: C29H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_17:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352198 SCANS=30659 56.269199 30.0 57.167301 24.0 59.012402 421.0 60.3843 30.0 71.012398 234.0 73.027901 281.0 85.028099 98.0 87.0075 88.0 87.0438 49.0 89.023003 136.0 101.023201 343.0 103.038597 176.0 109.494904 34.0 115.038803 217.0 117.4515 33.0 119.033302 49.0 124.866699 36.0 125.023201 44.0 127.039703 40.0 129.563004 32.0 131.033707 257.0 143.033707 347.0 145.049301 57.0 163.060104 117.0 205.071304 339.0 238.779404 34.0 281.045593 40.0 282.053589 247.0 293.045013 236.0 300.40451 33.0 307.062012 92.0 314.043396 192.0 321.076111 70.0 322.082886 57.0 323.091614 113.0 333.077301 999.0 335.093994 86.0 347.094086 44.0 350.07959 851.0 351.087402 987.0 363.087585 44.0 390.874207 34.0 393.098114 79.0 659.199585 432.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352199 PEPMASS=377.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352199 SCANS=30660 57.033699 141.0 59.012798 342.0 69.0336 108.0 71.012901 270.0 72.992203 220.0 73.028297 262.0 75.007698 348.0 83.012604 73.0 83.049004 110.0 85.028603 271.0 87.007896 226.0 87.0439 132.0 97.028397 170.0 97.064598 66.0 99.044197 245.0 101.023499 172.0 107.049202 84.0 109.028198 81.0 109.064598 63.0 110.0242 67.0 111.043999 86.0 113.023499 136.0 113.059898 100.0 115.039398 106.0 123.044296 96.0 124.039001 84.0 125.023102 92.0 125.059799 166.0 127.0392 130.0 137.059494 91.0 139.039093 62.0 143.034302 91.0 145.050201 78.0 149.059998 108.0 151.075699 76.0 153.055206 81.0 165.054092 65.0 168.052597 72.0 179.070007 64.0 220.721893 296.0 271.137787 82.0 301.120605 103.0 315.133789 97.0 333.101593 79.0 333.144806 161.0 341.124786 158.0 345.111786 67.0 359.128113 103.0 377.138397 999.0 377.184814 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352200 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 66.0205 Da; putative annotation: N/A; putative formula: C3H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run249:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352200 SCANS=30661 59.013599 271.0 60.226002 21.0 60.759899 19.0 62.764599 18.0 69.849197 19.0 71.013702 129.0 72.456596 21.0 83.013802 54.0 85.029404 44.0 89.0243 195.0 93.034401 247.0 101.024399 81.0 107.050201 24.0 109.029602 50.0 111.025497 20.0 113.0243 61.0 117.0345 50.0 119.035004 77.0 120.888603 21.0 121.029503 999.0 123.045197 130.0 124.316597 23.0 133.029404 48.0 135.045395 45.0 138.836502 22.0 143.050293 101.0 145.066101 45.0 147.044907 22.0 158.052002 24.0 161.0457 47.0 167.035004 47.0 169.128601 21.0 171.045105 72.0 173.061005 65.0 173.497894 77.0 179.056198 59.0 183.045105 38.0 189.056107 35.0 198.0327 39.0 199.040298 104.0 201.055603 67.0 202.078796 691.0 217.050705 428.0 218.059296 32.0 219.066498 78.0 225.826401 25.0 283.103699 65.0 329.103607 157.0 329.123291 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352201 PEPMASS=1504.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1325.2529 Da; putative annotation: N/A; putative formula: C82H156N12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352201 SCANS=30662 81.541 104.0 89.023499 999.0 90.495796 81.0 101.0233 694.0 113.023102 336.0 114.4133 98.0 119.033798 286.0 126.038002 86.0 131.034897 120.0 143.034103 92.0 157.735306 82.0 161.044495 118.0 179.053299 86.0 193.443405 79.0 251.036606 106.0 305.019897 144.0 305.056488 220.0 312.271912 90.0 374.832489 110.0 453.987488 90.0 594.778198 121.0 648.630493 122.0 811.675415 140.0 948.715393 114.0 1216.408813 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352202 PEPMASS=447.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 30.0 eV (delta mass: 104.0329 Da; putative annotation: N/A; putative formula: CH4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.30.HWS3_neg:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352202 SCANS=30663 71.012299 12.0 85.028999 22.0 89.024002 79.0 91.055702 113.0 92.058098 11.0 101.023903 43.0 113.023903 29.0 117.034401 14.0 119.035698 65.0 121.029701 56.0 121.051201 34.0 125.0243 105.0 135.044907 197.0 136.047699 12.0 149.0242 13.0 151.004196 20.0 161.044907 21.0 173.059799 11.0 179.056 12.0 215.071701 11.0 259.06131 47.0 265.093109 59.0 269.045593 62.0 270.049194 21.0 283.103088 999.0 284.107513 90.0 285.109589 21.0 287.056488 73.0 342.059113 11.0 400.152588 26.0 401.14621 335.0 402.149414 77.0 403.195801 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352203 PEPMASS=527.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 334.1058 Da; putative annotation: N/A; putative formula: C20H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352203 SCANS=30664 57.033699 354.0 59.013 671.0 71.013 239.0 72.992203 628.0 73.028603 353.0 75.007797 209.0 83.0494 191.0 85.028603 472.0 87.007896 400.0 96.959297 514.0 97.028503 267.0 97.065201 214.0 99.007896 288.0 109.065201 219.0 111.044403 324.0 113.0233 331.0 116.9282 210.0 119.049599 206.0 123.0448 292.0 123.080498 187.0 125.023499 279.0 125.060204 333.0 135.788498 166.0 137.060806 210.0 147.081207 260.0 149.060394 245.0 163.076004 204.0 167.071793 215.0 191.547104 174.0 220.232498 326.0 220.258301 594.0 252.049805 156.0 333.094696 179.0 339.764496 164.0 483.153809 309.0 527.142578 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352204 PEPMASS=267.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 114.1366 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14359:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352204 SCANS=30665 65.248901 43.0 73.367401 42.0 79.028297 102.0 82.005302 77.0 93.034203 92.0 96.959 62.0 99.080299 67.0 102.933701 82.0 107.013901 63.0 109.181999 72.0 112.9375 104.0 114.190598 48.0 116.946701 57.0 119.113701 48.0 122.9123 110.0 125.024597 274.0 140.080307 112.0 140.925201 90.0 143.030502 80.0 151.006302 57.0 153.021301 95.0 154.894394 154.0 161.097107 85.0 166.082108 89.0 168.072205 75.0 177.092804 100.0 179.105698 55.0 181.162598 89.0 181.936996 57.0 192.112701 63.0 195.167099 127.0 196.178604 58.0 197.151398 48.0 207.134995 70.0 208.142593 147.0 210.089005 232.0 211.095901 48.0 223.138107 112.0 223.170105 999.0 223.957306 48.0 224.173294 231.0 224.3367 47.0 224.690994 50.0 224.936005 43.0 241.050507 82.0 248.007294 68.0 250.1604 82.0 266.951111 94.0 267.121796 97.0 267.161804 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352205 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-indol-4-ol (delta mass: 17.0145 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352205 SCANS=30666 59.0126 13.0 103.054001 43.0 103.955399 11.0 105.953598 52.0 106.064903 30.0 107.049004 72.0 121.028198 99.0 122.059601 14.0 130.041306 277.0 131.049103 999.0 132.052505 99.0 148.048294 11.0 148.0755 10.0 149.023697 76.0 149.059799 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352206 PEPMASS=380.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 227.9725 Da; putative annotation: N/A; putative formula: C8H4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_OLD_NEG:scan:3379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352206 SCANS=30667 63.022598 53.0 65.0019 116.0 83.012398 39.0 93.033096 61.0 107.012398 106.0 109.027901 56.0 110.892303 27.0 114.001602 31.0 121.027901 104.0 151.002197 333.0 153.018204 62.0 164.147598 28.0 165.034897 30.0 169.013397 29.0 177.053604 52.0 178.997192 85.0 215.262299 28.0 217.050003 41.0 233.080307 38.0 261.076904 78.0 300.999115 231.0 301.034607 999.0 301.060211 17.0 380.991791 51.0 381.116608 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352207 PEPMASS=611.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 448.1867 Da; putative annotation: N/A; putative formula: C24H28N6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-1-E157_IR002_102:scan:2700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352207 SCANS=30668 57.832901 110.0 59.012199 146.0 71.012398 999.0 71.015602 142.0 73.027802 157.0 74.097702 133.0 83.012497 149.0 83.058502 115.0 84.587502 115.0 85.027901 576.0 101.022598 302.0 113.023102 156.0 125.026802 122.0 136.172195 116.0 145.0457 116.0 189.377197 130.0 255.211899 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352208 PEPMASS=346.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 213.1019 Da; putative annotation: N/A; putative formula: C11H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098431_n:scan:3415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352208 SCANS=30669 53.1283 158.0 65.013 220.0 66.008202 172.0 74.166801 189.0 76.953102 151.0 79.028 152.0 89.145203 142.0 106.039703 999.0 114.877899 205.0 131.035507 163.0 132.216995 171.0 133.050797 168.0 168.944504 161.0 223.357605 154.0 282.581787 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352209 PEPMASS=469.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 336.1225 Da; putative annotation: N/A; putative formula: C11H24N6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B4:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352209 SCANS=30670 57.034801 153.0 59.014 273.0 72.993301 252.0 73.029701 143.0 80.965698 107.0 83.050598 88.0 85.0299 107.0 87.009003 220.0 87.045502 76.0 95.050598 81.0 96.960602 76.0 99.009201 78.0 99.045601 91.0 101.025002 74.0 109.066597 93.0 111.045799 116.0 113.024803 129.0 115.040604 82.0 116.9291 75.0 121.066704 89.0 123.045502 75.0 125.024902 84.0 125.061302 100.0 135.082306 77.0 137.061493 109.0 147.082794 88.0 151.077103 112.0 175.113602 82.0 177.092606 78.0 187.113998 102.0 189.092606 76.0 203.108902 75.0 205.124207 84.0 217.123795 75.0 231.139999 127.0 231.176605 92.0 257.155304 136.0 275.129303 79.0 275.166107 177.0 301.145691 115.0 319.156708 192.0 337.167389 83.0 363.142395 152.0 363.186798 89.0 381.157013 120.0 407.128693 180.0 425.139191 205.0 451.125305 231.0 469.137787 999.0 469.330109 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352210 PEPMASS=310.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ADENOSINE (delta mass: 44.0259 Da; putative annotation: N/A; putative formula: C2H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352210 SCANS=30671 43.020302 123.0 44.999599 123.0 55.016701 106.0 58.028702 106.0 59.011299 817.0 59.460201 106.0 59.8564 106.0 61.986599 123.0 71.012199 247.0 71.995003 106.0 83.006699 123.0 84.012199 106.0 88.009399 106.0 89.020897 999.0 90.027496 106.0 100.040398 494.0 101.022499 494.0 113.017998 106.0 119.033401 370.0 122.034302 106.0 129.013596 106.0 136.093506 106.0 142.047897 123.0 148.042694 106.0 170.996307 106.0 178.045395 106.0 179.098999 106.0 181.081207 106.0 192.077698 106.0 193.060593 106.0 208.101303 106.0 214.970993 106.0 220.176193 106.0 237.980698 106.0 265.98999 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352211 PEPMASS=333.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304975 Harmane (delta mass: 152.1054 Da; putative annotation: N/A; putative formula: C7H12N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:3205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352211 SCANS=30672 58.966301 18.0 64.204102 19.0 65.966499 21.0 79.496902 20.0 99.300499 24.0 113.346298 20.0 127.543999 21.0 140.6548 19.0 165.054901 34.0 179.070099 48.0 180.078705 999.0 181.086105 135.0 202.9142 24.0 205.123306 38.0 306.171509 83.0 333.177185 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352212 PEPMASS=417.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 35.0777 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Pre:scan:9895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352212 SCANS=30673 51.261398 125.0 52.0886 132.0 53.129299 152.0 55.374699 138.0 58.7225 161.0 59.013199 727.0 69.519699 152.0 71.013298 482.0 75.856201 167.0 77.052696 180.0 77.164398 175.0 77.681602 169.0 78.523804 169.0 79.1035 197.0 88.155403 168.0 89.024101 999.0 89.934898 152.0 90.941902 154.0 91.9142 345.0 93.432602 173.0 96.604401 187.0 101.0243 506.0 113.024696 260.0 119.035004 429.0 137.386093 176.0 155.994904 175.0 164.962006 169.0 165.115997 173.0 166.942902 167.0 169.002106 162.0 174.955994 221.0 195.894501 174.0 204.361694 200.0 251.919205 189.0 370.162415 185.0 376.950012 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352213 PEPMASS=693.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 532.142 Da; putative annotation: N/A; putative formula: C27H24N4O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352213 SCANS=30674 51.167099 35.0 51.435799 35.0 59.013599 151.0 71.013802 183.0 78.959099 292.0 83.013702 83.0 83.028 42.0 85.029503 201.0 87.008904 196.0 89.024498 80.0 96.960098 999.0 96.969498 184.0 97.029602 67.0 100.040398 55.0 101.0243 135.0 103.003601 219.0 106.000099 43.0 111.216904 39.0 113.024399 430.0 125.0243 61.0 129.019608 91.0 139.003998 49.0 143.034897 88.0 147.054092 44.0 147.207794 43.0 152.049805 48.0 154.169296 40.0 161.045197 52.0 164.5867 42.0 182.232697 43.0 215.556503 247.0 231.819504 44.0 299.389587 41.0 304.121185 87.0 315.712585 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352214 PEPMASS=409.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096989_n:scan:117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352214 SCANS=30675 59.012299 163.0 61.986698 71.0 71.012199 213.0 72.991302 76.0 73.028 194.0 75.007103 111.0 78.957497 372.0 83.0121 67.0 87.007401 62.0 89.022903 174.0 94.923302 44.0 94.979301 142.0 96.958504 97.0 96.968102 999.0 97.027702 102.0 101.022903 270.0 105.017799 140.0 110.788803 41.0 111.104202 42.0 112.984299 55.0 113.023102 211.0 115.019203 95.0 119.033699 122.0 124.434998 40.0 125.022499 51.0 126.999802 171.0 129.018295 45.0 131.0336 58.0 138.999893 105.0 141.0159 140.0 143.033798 110.0 149.044495 56.0 153.003906 39.0 161.044098 103.0 179.054901 58.0 180.998505 54.0 186.938705 389.0 187.022705 43.0 187.041397 166.0 204.966705 123.0 205.052795 51.0 221.066299 381.0 247.063705 61.0 260.885101 65.0 272.967407 66.0 277.075287 55.0 289.055389 222.0 319.084503 130.0 341.108612 133.0 409.115814 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352215 PEPMASS=274.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 95.0392 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C4_Hilic_neg:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352215 SCANS=30676 61.989399 437.0 65.0149 27.0 66.000702 94.0 71.014 91.0 71.019997 21.0 72.992401 21.0 73.031197 28.0 80.055199 74.0 84.046997 190.0 87.012199 31.0 89.0252 999.0 94.0308 32.0 96.047798 49.0 98.026901 49.0 98.065102 66.0 100.037804 207.0 109.042297 52.0 111.052002 35.0 112.044098 70.0 114.054199 18.0 116.036797 71.0 119.0401 72.0 120.041801 54.0 120.994003 109.0 130.089493 246.0 132.048798 247.0 134.035599 19.0 134.055099 58.0 138.057602 19.0 138.070801 19.0 140.038101 29.0 142.052094 59.0 144.0345 80.0 146.033997 20.0 147.034195 100.0 154.041595 103.0 154.053802 41.0 158.034393 219.0 162.032394 63.0 170.046707 22.0 178.053894 22.0 202.0625 118.0 202.076797 71.0 226.042206 50.0 232.091003 151.0 274.066315 274.0 274.092712 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352216 PEPMASS=475.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 132.0577 Da; putative annotation: N/A; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352216 SCANS=30677 57.033501 375.0 59.012699 724.0 69.033401 171.0 71.012703 603.0 72.991997 691.0 73.028503 757.0 75.007797 636.0 81.0336 176.0 83.012901 153.0 83.049004 314.0 85.028503 531.0 87.0075 510.0 87.044098 154.0 89.023499 325.0 95.012497 133.0 97.028297 383.0 99.007698 295.0 99.044296 297.0 101.023201 462.0 107.048698 159.0 109.028297 316.0 109.065399 144.0 111.007103 150.0 111.044098 253.0 113.023499 287.0 115.039398 300.0 115.919899 133.0 117.018402 154.0 123.044403 161.0 125.023499 134.0 125.0597 312.0 127.038597 211.0 129.054901 136.0 131.0336 138.0 137.059998 262.0 139.0392 184.0 141.055206 185.0 149.059601 157.0 153.054092 218.0 162.837906 230.0 163.074799 232.0 165.055099 161.0 167.070602 159.0 175.074905 129.0 209.080307 131.0 225.764603 196.0 401.218811 707.0 457.171692 156.0 475.182404 999.0 475.254395 633.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352217 PEPMASS=418.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 77.2101 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:E81-2:scan:2951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352217 SCANS=30678 58.257198 68.0 58.912102 87.0 61.516998 66.0 61.875702 66.0 66.733398 62.0 69.944901 65.0 76.205399 74.0 78.132797 83.0 78.643204 66.0 89.024597 140.0 94.093903 80.0 97.705299 69.0 100.852402 75.0 101.024498 89.0 101.222099 67.0 104.930199 69.0 111.037498 78.0 119.034897 163.0 152.419205 79.0 179.056396 999.0 210.704803 647.0 220.000595 83.0 221.066803 97.0 232.198502 83.0 263.077209 131.0 271.947815 75.0 303.44751 130.0 363.521393 76.0 412.421295 79.0 418.110596 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352218 PEPMASS=356.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 131.0499 Da; putative annotation: N/A; putative formula: C7H5N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d-14:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352218 SCANS=30679 52.060398 136.0 54.009102 141.0 58.6213 121.0 62.0653 157.0 65.013199 283.0 66.008499 321.0 75.229599 159.0 80.936996 150.0 88.266602 162.0 94.525101 151.0 106.039803 999.0 121.836304 147.0 130.040802 196.0 131.035202 234.0 145.049896 209.0 157.996002 184.0 196.063293 201.0 208.931305 171.0 210.079407 232.0 212.199707 173.0 222.078796 256.0 263.082092 231.0 302.117493 193.0 329.130096 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352219 PEPMASS=333.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose 6-phosphate (delta mass: 74.0385 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D006d0:scan:123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352219 SCANS=30680 50.578999 41.0 62.6213 44.0 71.012604 45.0 72.2789 46.0 78.957703 999.0 87.007301 66.0 92.926804 434.0 94.924004 97.0 96.9683 414.0 100.399399 46.0 110.9841 172.0 136.916397 55.0 138.920303 55.0 145.097397 65.0 151.025497 53.0 152.994797 399.0 154.927597 80.0 171.005798 117.0 180.906494 68.0 180.921402 92.0 197.021805 79.0 241.012299 178.0 260.891693 126.0 278.859314 81.0 296.857513 51.0 300.866699 90.0 314.883698 94.0 333.059692 319.0 333.093201 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352220 PEPMASS=445.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 60.0231 Da; putative annotation: N/A; putative formula: CH5N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352220 SCANS=30681 58.1381 36.0 59.747101 33.0 61.533798 28.0 61.9869 54.0 64.530403 31.0 66.009499 28.0 73.195702 29.0 80.963799 254.0 92.661201 76.0 93.492203 32.0 99.007698 34.0 114.054901 58.0 116.070801 67.0 121.028297 167.0 130.086395 53.0 136.860306 31.0 150.222107 49.0 153.054794 209.0 162.771698 35.0 188.048294 239.0 197.056396 204.0 198.059296 41.0 203.071503 188.0 232.0383 204.0 233.046402 160.0 247.061798 81.0 327.088409 980.0 333.173004 36.0 335.168304 35.0 342.112091 595.0 344.092407 44.0 346.177002 54.0 357.212708 32.0 371.078186 66.0 382.709503 39.0 385.093811 55.0 386.102295 284.0 401.125092 430.0 445.149811 999.0 445.251404 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352221 PEPMASS=143.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 12.0 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352221 SCANS=30682 52.723 88.0 54.0868 92.0 64.878601 88.0 67.762001 82.0 71.013802 154.0 73.347603 91.0 91.312698 89.0 91.425003 98.0 99.045197 999.0 113.024902 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352222 PEPMASS=440.892 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 263.8513 Da; putative annotation: N/A; putative formula: C6H2P2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B0:scan:178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352222 SCANS=30683 59.014198 246.0 71.014099 193.0 72.993401 229.0 73.029701 201.0 75.009102 292.0 85.0299 233.0 87.009102 350.0 97.030602 134.0 98.024902 132.0 99.021301 110.0 109.029503 129.0 113.0252 311.0 114.019302 104.0 115.0047 122.0 126.057098 109.0 127.041603 159.0 138.056595 138.0 177.040405 133.0 246.154602 103.0 308.646912 106.0 309.084198 152.0 375.911011 111.0 440.173096 142.0 441.130493 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352223 PEPMASS=499.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 320.1838 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0150:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352223 SCANS=30684 78.918098 18.0 78.958504 13.0 79.956703 10.0 80.916199 14.0 83.013298 22.0 85.028999 55.0 87.0084 27.0 89.023903 179.0 96.959801 30.0 97.029198 28.0 99.008499 34.0 101.024101 318.0 111.0448 12.0 113.024399 137.0 115.040199 13.0 119.034798 94.0 125.024002 32.0 131.034805 11.0 143.034805 57.0 161.045303 30.0 179.056702 51.0 179.070694 11.0 185.045303 57.0 203.056 11.0 221.066406 11.0 291.181488 139.0 453.234589 999.0 455.170013 11.0 499.196808 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352224 PEPMASS=880.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 701.5477 Da; putative annotation: N/A; putative formula: C37H75N5O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:6464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352224 SCANS=30685 85.028397 146.0 87.007599 58.0 89.023499 999.0 95.012802 72.0 99.906097 38.0 101.023399 915.0 113.023499 502.0 119.033798 288.0 131.0345 56.0 143.033798 94.0 161.044693 98.0 189.222702 42.0 214.577393 190.0 236.5681 43.0 326.010315 42.0 379.729492 41.0 393.365997 50.0 418.410614 49.0 440.048706 42.0 628.093628 47.0 672.625427 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352225 PEPMASS=246.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 80.0134 Da; putative annotation: N/A; putative formula: C2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352225 SCANS=30686 55.5336 40.0 56.246601 37.0 56.726002 39.0 57.992599 44.0 68.299103 42.0 69.7341 43.0 79.957802 551.0 91.793503 47.0 93.035103 636.0 121.030602 999.0 147.388397 56.0 151.065002 561.0 166.088501 90.0 207.687897 49.0 210.947205 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352226 PEPMASS=597.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 256.2431 Da; putative annotation: N/A; putative formula: C15H33N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352226 SCANS=30687 29.299299 125.0 73.027397 125.0 87.009903 146.0 88.984703 292.0 97.025398 146.0 101.020599 292.0 113.0205 125.0 119.028297 292.0 143.033997 439.0 149.042404 146.0 160.538498 125.0 161.042801 881.0 162.928101 125.0 179.055099 999.0 179.975906 125.0 211.075104 125.0 254.991104 125.0 255.220001 146.0 257.077911 125.0 263.081604 146.0 292.991089 125.0 341.099609 125.0 396.112396 125.0 396.495697 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352227 PEPMASS=860.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 681.5917 Da; putative annotation: N/A; putative formula: C42H75N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_17_neg:scan:4094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352227 SCANS=30688 60.016102 20.0 61.987202 40.0 68.994499 72.0 71.012802 682.0 72.044296 52.0 72.384598 19.0 72.992104 48.0 85.028297 106.0 86.286797 19.0 87.007401 43.0 89.023399 999.0 89.029503 23.0 90.026299 39.0 93.198799 22.0 95.012802 28.0 96.9468 22.0 101.023399 584.0 112.984596 264.0 113.023499 313.0 119.033897 476.0 119.042999 14.0 131.034103 44.0 143.033997 50.0 149.044403 38.0 155.219498 20.0 161.044205 50.0 166.923004 21.0 179.055206 98.0 180.971405 33.0 213.192307 21.0 219.427399 96.0 248.959 32.0 253.217102 28.0 309.316803 195.0 310.318298 65.0 337.311707 38.0 355.3237 109.0 356.324799 34.0 380.352905 34.0 382.367706 33.0 410.363708 676.0 411.368988 173.0 412.367706 31.0 652.588196 46.0 653.586487 27.0 654.820007 27.0 814.637085 36.0 815.638123 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352228 PEPMASS=809.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 616.544 Da; putative annotation: N/A; putative formula: C41H76O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_f2_4_17_neg:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352228 SCANS=30689 59.012798 341.0 61.614101 64.0 68.994797 253.0 71.012703 227.0 72.992203 134.0 75.007698 275.0 84.0084 74.0 85.028397 351.0 87.007896 127.0 95.013199 88.0 99.007698 169.0 109.655197 71.0 112.984703 459.0 113.0233 471.0 117.924103 64.0 128.633408 68.0 162.5271 63.0 162.659698 70.0 175.023697 69.0 217.620499 68.0 219.678696 149.0 219.704803 223.0 249.062103 123.0 265.088898 76.0 269.160492 68.0 281.248688 953.0 282.252106 144.0 286.524902 81.0 295.095612 78.0 295.264404 999.0 296.267609 264.0 441.174896 64.0 663.338501 79.0 668.843384 79.0 763.592529 88.0 809.587219 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352229 PEPMASS=409.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 72.0738 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:10393 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352229 SCANS=30690 67.021698 12.0 85.028297 32.0 96.959099 12.0 111.010201 406.0 111.036598 11.0 112.011299 16.0 119.048897 180.0 134.037201 104.0 135.046295 93.0 145.030502 12.0 149.061401 171.0 150.068604 25.0 161.061096 25.0 190.051193 28.0 215.112305 22.0 216.103897 11.0 216.1129 59.0 231.1073 31.0 233.129898 54.0 253.190201 24.0 259.108704 497.0 260.114014 16.0 263.142212 41.0 274.091095 158.0 289.119995 445.0 290.124207 13.0 333.207703 55.0 337.113403 83.0 365.198486 393.0 365.246887 88.0 409.182892 999.0 409.217407 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352230 PEPMASS=459.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.1625 Da; putative annotation: N/A; putative formula: C16H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352230 SCANS=30691 55.3204 58.0 59.012199 999.0 59.749802 59.0 61.986801 115.0 61.992401 72.0 62.255501 61.0 62.491402 61.0 69.4076 71.0 71.012299 644.0 73.027702 310.0 85.028 175.0 87.007103 108.0 89.022797 148.0 101.022903 377.0 101.704498 72.0 103.842499 67.0 113.022598 175.0 138.675003 77.0 153.550598 84.0 163.059601 123.0 393.835297 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352231 PEPMASS=452.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 198.0834 Da; putative annotation: N/A; putative formula: C17H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352231 SCANS=30692 59.012501 32.0 69.033096 75.0 70.028397 11.0 71.012299 21.0 81.032898 19.0 83.012497 47.0 84.044098 127.0 85.028 17.0 89.022797 23.0 95.012398 22.0 96.043999 30.0 97.028198 168.0 101.022797 18.0 107.012299 15.0 108.043999 11.0 112.039001 33.0 122.023399 23.0 122.0597 12.0 123.031197 12.0 124.038803 10.0 124.075401 14.0 125.023102 267.0 126.054802 125.0 128.033997 259.0 136.038895 14.0 140.070496 116.0 150.054901 63.0 154.049896 23.0 168.065598 999.0 169.068802 15.0 180.065506 33.0 192.065704 610.0 193.068604 11.0 210.076508 40.0 212.055695 620.0 213.058807 11.0 236.055893 146.0 254.066696 158.0 272.077515 121.0 452.138214 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352232 PEPMASS=307.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352232 SCANS=30693 66.496803 24.0 70.511398 24.0 75.008301 75.0 75.545502 18.0 83.013603 32.0 85.546799 20.0 95.013603 92.0 96.959999 64.0 117.033997 27.0 119.050102 502.0 123.044899 32.0 143.050095 48.0 157.065506 30.0 158.036407 26.0 159.044907 96.0 159.081604 62.0 172.052597 50.0 185.059006 24.0 185.182693 25.0 187.040207 106.0 187.076096 102.0 188.047806 999.0 193.236694 25.0 203.071198 716.0 209.118698 32.0 231.066101 94.0 235.098007 55.0 263.092285 940.0 275.055511 72.0 289.179596 39.0 307.081787 330.0 307.192688 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352233 PEPMASS=355.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 126.0082 Da; putative annotation: N/A; putative formula: C5H-2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ153_neg_1:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352233 SCANS=30694 51.801601 40.0 78.918198 51.0 80.916 74.0 80.964302 46.0 92.995102 42.0 96.959198 999.0 96.966202 74.0 204.9888 124.0 210.998306 124.0 220.161697 256.0 228.989502 107.0 231.0056 203.0 242.986298 50.0 244.983002 71.0 248.996201 81.0 266.985687 326.0 267.196594 81.0 270.981415 56.0 274.992493 72.0 275.143494 214.0 294.978088 222.0 297.153412 325.0 303.15979 59.0 306.980988 67.0 311.198212 57.0 314.986603 345.0 334.986206 93.0 354.979614 225.0 355.099915 674.0 355.157501 357.0 355.198212 147.0 355.247986 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352234 PEPMASS=403.668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.6435 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_39NEG:scan:5103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352234 SCANS=30695 50.6436 113.0 65.074402 126.0 71.013901 164.0 71.944504 110.0 83.432098 111.0 84.004601 120.0 84.1614 115.0 85.029602 360.0 89.024696 140.0 95.014 210.0 96.960197 551.0 101.024597 208.0 110.548103 133.0 113.024902 999.0 113.847702 118.0 148.770706 125.0 148.779297 190.0 148.797699 281.0 148.806107 255.0 148.815399 185.0 162.0047 131.0 163.779099 125.0 172.9151 121.0 175.025101 165.0 183.139496 268.0 227.129593 188.0 234.899796 136.0 275.237915 130.0 302.610901 120.0 380.666199 532.0 395.778687 142.0 403.16629 177.0 403.200989 336.0 403.235413 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352235 PEPMASS=1213.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 872.6852 Da; putative annotation: N/A; putative formula: C52H92N2O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Nov_m23:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352235 SCANS=30696 85.026299 64.0 87.005898 72.0 89.021599 74.0 92.9198 13.0 95.012299 18.0 97.028801 73.0 99.008301 11.0 101.023598 302.0 102.026802 11.0 113.023598 117.0 119.0336 15.0 125.023804 21.0 131.034698 25.0 143.034302 64.0 152.995605 49.0 155.936493 10.0 161.0448 342.0 162.048294 22.0 179.055405 97.0 201.751297 11.0 221.066498 288.0 221.086594 17.0 222.069901 16.0 231.925003 12.0 233.000107 11.0 263.078094 42.0 335.333588 70.0 337.347198 81.0 338.353088 13.0 341.109192 59.0 357.5849 10.0 381.337494 24.0 383.121185 18.0 383.353485 39.0 403.389191 10.0 436.379913 79.0 437.384705 20.0 438.394714 42.0 439.396301 10.0 583.24469 12.0 826.673523 16.0 842.675171 25.0 843.669128 23.0 845.700012 14.0 1166.778564 351.0 1167.781982 691.0 1168.791992 999.0 1169.797974 503.0 1170.803955 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352236 PEPMASS=483.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLYCERALDEHYDE (delta mass: 394.1648 Da; putative annotation: N/A; putative formula: C22H26N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352236 SCANS=30697 57.034901 158.0 59.014099 257.0 71.014099 103.0 71.050499 97.0 72.9935 224.0 73.0299 160.0 79.957703 86.0 80.917198 92.0 80.965599 113.0 83.050697 112.0 85.0299 91.0 87.009201 257.0 87.045502 95.0 95.050697 99.0 96.960297 70.0 97.030197 65.0 97.066399 97.0 99.045998 117.0 109.066597 102.0 111.046097 84.0 111.082397 69.0 113.025101 100.0 113.061699 78.0 116.9291 110.0 121.067001 69.0 125.0252 84.0 125.061897 97.0 135.082504 83.0 137.061493 77.0 139.077194 92.0 151.077301 107.0 163.077194 74.0 165.093307 90.0 177.092804 70.0 219.139999 83.0 245.156494 86.0 259.135498 67.0 271.172089 76.0 273.150208 70.0 289.181793 95.0 315.1604 73.0 333.17099 67.0 377.1539 81.0 395.168213 153.0 421.138885 86.0 421.193512 118.0 439.149994 172.0 439.199188 149.0 465.178009 187.0 483.163391 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352237 PEPMASS=645.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 452.2338 Da; putative annotation: 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C20H36O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352237 SCANS=30698 55.8605 114.0 56.498901 141.0 59.0135 136.0 67.250099 113.0 71.014 342.0 72.334099 115.0 72.993202 255.0 83.223396 136.0 85.0299 644.0 91.989998 189.0 92.1492 136.0 113.025398 531.0 127.052299 231.0 128.036499 149.0 145.0625 999.0 175.025497 191.0 216.427994 143.0 263.104401 180.0 285.530701 136.0 401.491913 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352238 PEPMASS=439.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 306.111 Da; putative annotation: N/A; putative formula: C9H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_034:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352238 SCANS=30699 55.0187 164.0 57.034302 545.0 59.013699 999.0 69.034401 152.0 71.013397 186.0 72.992798 571.0 73.029404 979.0 75.008499 210.0 79.957603 190.0 83.050003 230.0 85.029701 331.0 87.008797 493.0 87.044998 216.0 95.050598 249.0 96.960403 158.0 97.029503 320.0 97.065804 245.0 99.008797 274.0 99.045197 330.0 101.024498 283.0 109.065804 219.0 111.007797 171.0 111.044998 281.0 113.024597 303.0 113.061401 222.0 115.038803 155.0 116.928398 422.0 121.066399 177.0 123.045403 188.0 123.081802 259.0 125.024498 243.0 125.061401 254.0 127.040703 198.0 127.075996 153.0 135.082306 197.0 137.060806 168.0 137.098099 206.0 139.076797 265.0 147.081894 144.0 151.076996 232.0 153.090897 148.0 161.097198 153.0 163.114807 196.0 165.091705 164.0 167.071396 144.0 179.106293 148.0 187.1129 150.0 189.129303 206.0 231.179504 176.0 275.168915 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352239 PEPMASS=560.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Scopolamine .beta.-D-glucuronide (delta mass: 82.0129 Da; putative annotation: N/A; putative formula: C3H2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352239 SCANS=30700 55.018501 90.0 57.033798 96.0 57.034 159.0 57.034199 187.0 57.034401 134.0 59.013401 130.0 59.013599 124.0 71.012901 275.0 71.013199 601.0 71.013496 952.0 71.013802 999.0 71.014 662.0 71.014297 334.0 71.014603 97.0 72.992897 89.0 73.029198 89.0 85.028503 190.0 85.0289 479.0 85.029297 793.0 85.029602 918.0 85.029999 651.0 85.030403 356.0 85.030701 114.0 86.0243 152.0 86.024696 231.0 86.025002 219.0 86.025398 138.0 87.008797 103.0 87.009102 90.0 89.0243 109.0 89.024696 107.0 95.013496 133.0 95.013901 149.0 95.014397 105.0 99.008202 107.0 99.008698 154.0 99.009201 135.0 101.0233 96.0 101.023804 184.0 101.0242 264.0 101.024696 232.0 101.0252 141.0 113.022697 110.0 113.0233 334.0 113.023804 572.0 113.024399 732.0 113.025002 560.0 113.025597 326.0 113.0261 110.0 161.045303 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352240 PEPMASS=277.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352240 SCANS=30701 58.0284 33.0 59.012299 50.0 71.012299 54.0 73.027802 63.0 78.957298 28.0 80.963699 605.0 83.012398 39.0 85.027802 76.0 94.763603 29.0 95.012398 135.0 96.958397 135.0 96.968102 40.0 97.027901 110.0 99.043503 39.0 107.049004 41.0 109.028099 862.0 111.007401 77.0 113.022797 158.0 115.038597 31.0 118.964996 39.0 123.043602 184.0 125.023003 90.0 125.059402 83.0 128.033905 51.0 141.018005 29.0 143.069504 33.0 148.0392 75.0 149.022797 174.0 151.038895 263.0 151.075195 999.0 161.024399 45.0 162.055099 32.0 163.039093 149.0 165.054596 115.0 167.033798 75.0 175.096207 58.0 193.654007 29.0 195.066101 154.0 209.042999 41.0 215.082703 56.0 217.068207 29.0 217.109299 35.0 231.019302 31.0 233.092697 29.0 247.1539 47.0 259.060699 387.0 277.03891 507.0 277.072906 753.0 277.127899 130.0 277.162506 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352241 PEPMASS=527.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 346.2147 Da; putative annotation: N/A; putative formula: C21H30O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Pre:scan:11870 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352241 SCANS=30702 52.231899 127.0 52.4398 125.0 54.816502 135.0 55.798901 111.0 59.013199 397.0 60.0149 117.0 61.300098 127.0 63.552399 129.0 71.013397 556.0 72.698402 149.0 72.974899 135.0 74.246597 136.0 89.024002 999.0 101.024399 410.0 112.985703 154.0 113.024399 292.0 119.034798 382.0 181.078201 175.0 191.541702 148.0 235.278702 146.0 271.126495 150.0 279.06131 158.0 279.641815 150.0 466.013397 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352242 PEPMASS=237.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 27.9924 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352242 SCANS=30703 34.969299 106.0 43.018299 71.0 44.996498 141.0 45.991798 30.0 55.019501 30.0 57.030701 35.0 58.003799 30.0 59.009998 999.0 59.361301 30.0 61.469501 30.0 61.985199 400.0 62.447399 30.0 65.0131 30.0 66.997498 30.0 71.009499 141.0 73.027397 71.0 75.005402 35.0 76.967903 30.0 79.953003 35.0 80.963898 35.0 83.011398 30.0 85.031303 35.0 87.009903 141.0 89.023201 413.0 94.980499 35.0 96.9562 242.0 99.000999 35.0 101.020599 35.0 104.998596 35.0 107.025803 35.0 113.022003 71.0 116.921799 106.0 118.924004 35.0 120.983498 35.0 127.669296 30.0 129.014694 35.0 130.063995 71.0 158.959396 35.0 166.037201 35.0 177.127106 35.0 177.997894 30.0 179.081406 30.0 179.988998 35.0 180.985901 30.0 183.098297 30.0 193.126297 35.0 194.068802 30.0 199.847595 30.0 218.911407 35.0 236.977203 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352243 PEPMASS=403.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 62.0204 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A5_Hilic_neg:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352243 SCANS=30704 60.016499 80.0 61.018299 161.0 61.987499 468.0 71.014603 218.0 72.009003 132.0 72.992104 331.0 79.952904 139.0 86.022903 96.0 89.020103 463.0 90.025299 49.0 91.024498 148.0 94.027397 100.0 95.025299 101.0 96.006401 101.0 101.026703 130.0 105.937302 213.0 106.040604 53.0 109.043602 108.0 112.041 55.0 113.024002 55.0 115.0233 111.0 119.032997 338.0 121.043602 227.0 132.055496 59.0 138.026901 182.0 160.062302 327.0 166.056702 999.0 167.043198 67.0 169.043503 202.0 171.102493 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352244 PEPMASS=460.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 133.0578 Da; putative annotation: N/A; putative formula: C5H13NO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352244 SCANS=30705 87.011101 23.0 98.024498 12.0 111.019096 26.0 125.033897 14.0 127.050903 171.0 129.1026 62.0 143.036194 72.0 150.063293 59.0 153.064896 90.0 155.085495 60.0 156.102493 341.0 165.106003 47.0 167.0802 172.0 169.095398 221.0 182.084503 49.0 183.109207 123.0 200.081604 17.0 200.096497 86.0 203.081894 69.0 208.115997 35.0 219.033707 90.0 226.117294 999.0 233.048996 120.0 233.0923 102.0 259.106995 117.0 260.110504 215.0 285.184814 20.0 460.256897 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352245 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 68.0276 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A11_Peach_Peach1:scan:57 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352245 SCANS=30706 59.0135 61.0 61.009998 100.0 71.010002 13.0 71.013603 233.0 73.029503 43.0 75.008797 61.0 81.034103 18.0 83.013901 13.0 85.010002 26.0 85.029503 75.0 89.024696 25.0 97.029999 15.0 99.045303 18.0 101.024902 56.0 113.025299 104.0 115.020897 103.0 159.729401 10.0 161.047302 20.0 167.022202 11.0 171.049301 21.0 172.164505 12.0 179.056396 165.0 181.073196 21.0 187.043198 15.0 189.059006 343.0 191.0569 12.0 206.072998 14.0 207.069794 916.0 207.089706 24.0 216.012207 13.0 249.079697 50.0 268.6698 12.0 279.093201 320.0 369.123291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352246 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 200.121 Da; putative annotation: N/A; putative formula: C7H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N5_neg_2:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352246 SCANS=30707 57.0336 216.0 59.012901 434.0 71.012901 119.0 71.049301 114.0 72.992104 279.0 73.028397 277.0 75.008003 112.0 78.917999 107.0 83.049301 202.0 85.028503 237.0 87.007896 315.0 87.044296 106.0 95.0495 157.0 97.028503 129.0 97.064796 151.0 101.023598 265.0 109.065201 128.0 111.044197 144.0 113.023499 145.0 113.060204 129.0 121.064697 138.0 123.044098 174.0 123.080597 152.0 125.059898 195.0 135.080704 125.0 137.060104 171.0 139.075897 108.0 149.060303 108.0 151.076096 151.0 165.091507 109.0 175.112198 114.0 189.091995 113.0 191.107498 111.0 203.107803 109.0 217.124802 134.0 243.140701 184.0 245.119095 117.0 261.150391 188.0 269.155609 135.0 287.1297 148.0 287.165985 202.0 305.139313 125.0 305.177094 155.0 331.155792 235.0 349.125885 146.0 349.166901 348.0 393.11499 190.0 393.156006 999.0 393.21109 409.0 393.222504 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352247 PEPMASS=853.654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 702.5924 Da; putative annotation: N/A; putative formula: C44H74N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:6642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352247 SCANS=30708 85.028603 73.0 87.007896 56.0 89.017799 88.0 89.023598 999.0 95.012604 53.0 101.023499 945.0 113.023598 432.0 119.034103 215.0 131.034302 74.0 143.033798 102.0 151.060593 55.0 152.039597 52.0 158.484894 45.0 161.0448 139.0 179.054901 78.0 212.276901 42.0 212.294006 459.0 288.804108 48.0 305.035492 102.0 365.343689 113.0 390.37381 70.0 407.591705 54.0 586.726929 54.0 619.668823 57.0 646.612915 153.0 730.839111 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352248 PEPMASS=869.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.1005 Da; putative annotation: N/A; putative formula: C43H30O-1S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:6593 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352248 SCANS=30709 77.554298 33.0 77.590103 34.0 85.028397 95.0 87.007797 49.0 89.023499 999.0 89.028503 24.0 95.012802 51.0 101.016098 70.0 101.023399 761.0 111.566597 34.0 113.023499 395.0 119.033997 209.0 131.034195 79.0 143.034302 82.0 161.044998 86.0 232.265305 39.0 294.434601 30.0 305.028015 55.0 305.063385 51.0 307.764801 37.0 379.356598 64.0 660.627808 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352249 PEPMASS=358.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 225.1018 Da; putative annotation: N/A; putative formula: C12H11N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_P_D001d0:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352249 SCANS=30710 50.218498 82.0 60.104099 105.0 65.013 176.0 66.0084 268.0 70.915604 107.0 82.039497 127.0 86.148697 93.0 104.705498 98.0 106.039902 999.0 107.0355 109.0 131.035202 141.0 133.0513 148.0 172.063202 147.0 239.516098 105.0 278.015686 113.0 304.133209 115.0 317.127197 135.0 325.883911 114.0 326.132385 106.0 358.154785 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352250 PEPMASS=190.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 80.0189 Da; putative annotation: N/A; putative formula: C5H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D158_NEG:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352250 SCANS=30711 62.366199 64.0 68.9076 56.0 71.013603 64.0 72.324898 68.0 74.024399 91.0 74.142799 59.0 89.023903 113.0 99.008003 181.0 100.011597 234.0 100.503601 60.0 102.055702 497.0 110.0243 116.0 115.2043 52.0 128.034897 76.0 129.018799 199.0 130.022293 519.0 131.037201 65.0 142.309204 57.0 143.864395 217.0 144.044998 527.0 146.039398 97.0 146.045395 999.0 146.670303 56.0 161.875198 63.0 175.019897 135.0 187.835999 65.0 190.034393 81.0 190.043503 263.0 190.071793 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352251 PEPMASS=796.706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.6501 Da; putative annotation: N/A; putative formula: C42H83NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:677_SFG-WM_n:scan:6761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352251 SCANS=30712 83.013 50.0 85.028603 109.0 85.247101 10.0 87.007698 56.0 89.017097 25.0 89.023499 999.0 95.012901 80.0 97.028198 12.0 99.007896 15.0 101.023399 928.0 113.023399 465.0 117.093201 11.0 119.033897 233.0 125.023201 17.0 131.034103 37.0 143.034103 83.0 149.044601 22.0 161.044907 78.0 179.054993 23.0 209.044601 11.0 215.736694 10.0 237.221207 34.0 244.327896 13.0 263.238708 16.0 280.262695 12.0 305.0448 26.0 333.026703 11.0 335.330414 23.0 352.357391 35.0 353.342102 104.0 353.523804 12.0 378.373993 108.0 394.3685 29.0 586.590576 17.0 602.586975 17.0 604.598022 13.0 634.612976 101.0 640.907227 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352252 PEPMASS=433.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 220.3003 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC28:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352252 SCANS=30713 54.5816 50.0 54.928799 52.0 63.3069 47.0 64.351501 53.0 64.5625 64.0 68.383003 51.0 69.822502 54.0 71.5942 62.0 91.905296 123.0 99.6679 56.0 109.442001 64.0 126.476799 60.0 218.300293 71.0 237.294205 65.0 242.255493 68.0 330.431 64.0 337.3703 64.0 361.435486 67.0 389.343109 871.0 390.348389 86.0 394.567108 72.0 397.726807 78.0 401.122589 72.0 415.32309 97.0 433.332886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352253 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_D2:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352253 SCANS=30714 57.034401 331.0 59.013699 492.0 69.034599 162.0 70.8964 139.0 71.013802 708.0 73.029503 450.0 81.034401 114.0 83.050301 999.0 85.029503 99.0 93.034401 149.0 95.050201 149.0 97.029404 144.0 108.238098 67.0 109.029297 125.0 109.0653 120.0 111.045303 86.0 111.081398 148.0 113.024696 74.0 121.065903 89.0 123.045403 73.0 135.082199 76.0 137.097198 141.0 141.091507 85.0 149.059799 86.0 159.081207 163.0 169.388 68.0 177.0923 147.0 181.086899 351.0 193.084503 152.0 203.107697 121.0 207.102203 108.0 221.118103 103.0 223.094696 422.0 265.107086 75.0 283.005402 94.0 283.085785 68.0 283.11731 264.0 283.264008 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352254 PEPMASS=401.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 113.9952 Da; putative annotation: N/A; putative formula: C4H2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run616:scan:3514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352254 SCANS=30715 99.925903 10.0 112.985703 96.0 147.9104 20.0 147.919403 29.0 147.928207 24.0 147.936996 14.0 173.499695 14.0 202.078796 283.0 202.101196 29.0 313.086792 16.0 329.08139 19.0 330.088989 10.0 339.066101 10.0 341.081696 35.0 342.053406 21.0 343.061707 15.0 357.039398 10.0 357.050598 15.0 357.076691 516.0 358.084595 215.0 371.056885 11.0 385.071594 231.0 386.037903 12.0 386.079498 743.0 401.102814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352255 PEPMASS=216.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:3487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352255 SCANS=30716 51.887901 63.0 53.689602 66.0 54.8517 64.0 56.702202 65.0 58.187801 58.0 58.865601 69.0 60.055801 55.0 62.599602 65.0 65.1101 72.0 67.652298 63.0 73.183701 67.0 79.114998 61.0 91.486702 68.0 95.949898 72.0 98.0718 63.0 99.925797 156.0 116.050598 999.0 144.045502 150.0 157.053299 268.0 189.043106 377.0 211.105698 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352256 PEPMASS=485.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 144.0413 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352256 SCANS=30717 71.014 274.0 72.993202 14.0 73.029701 15.0 85.029999 352.0 87.0093 37.0 89.020302 13.0 89.0252 215.0 95.014702 231.0 97.030403 14.0 101.025398 150.0 113.025703 999.0 119.035896 65.0 125.025497 15.0 127.052101 43.0 131.034897 15.0 143.034698 46.0 161.044495 144.0 163.059998 11.0 169.060593 41.0 179.054001 97.0 221.066193 18.0 323.096985 34.0 354.3703 10.0 383.119904 44.0 409.149506 12.0 451.156586 57.0 485.151215 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352257 PEPMASS=320.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ribose-5P CollisionEnergy:102040 (delta mass: 91.0387 Da; putative annotation: N/A; putative formula: CH5N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352257 SCANS=30718 78.961304 144.0 96.968498 999.0 138.9841 144.0 139.990601 48.0 229.013199 123.0 230.012497 462.0 320.059601 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352258 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.1159 Da; putative annotation: N/A; putative formula: C8H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352258 SCANS=30719 57.0336 242.0 59.012901 656.0 71.012901 455.0 72.992104 852.0 73.028503 537.0 75.007698 455.0 81.033699 171.0 83.012604 169.0 83.049202 272.0 85.028297 423.0 87.007797 496.0 87.043404 169.0 95.0485 203.0 97.028503 448.0 99.007797 230.0 99.044098 381.0 101.023598 207.0 107.049004 248.0 111.044701 224.0 112.984802 187.0 113.023598 421.0 113.059998 202.0 115.039597 274.0 116.927597 179.0 123.044502 360.0 125.023697 195.0 125.059601 273.0 127.039001 265.0 133.065201 181.0 137.060196 324.0 138.055603 173.0 139.039093 178.0 139.075806 189.0 141.054993 171.0 149.060196 292.0 151.076004 181.0 159.080002 171.0 160.841507 181.0 161.095093 192.0 163.0755 280.0 187.078094 173.0 193.0867 227.0 205.086807 174.0 220.755905 835.0 227.1073 171.0 257.118805 177.0 273.113098 185.0 277.1073 182.0 409.144897 202.0 455.146088 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352259 PEPMASS=346.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 197.1167 Da; putative annotation: N/A; putative formula: C9H15N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352259 SCANS=30720 59.012699 117.0 60.833599 18.0 61.987202 22.0 71.012703 81.0 74.023804 42.0 76.237801 18.0 88.039398 43.0 89.016998 37.0 89.023399 999.0 104.034302 74.0 113.023697 25.0 115.002701 24.0 118.318199 15.0 128.034103 33.0 128.069794 17.0 130.086502 34.0 131.034103 38.0 131.089203 16.0 134.226593 17.0 134.893799 17.0 140.916504 14.0 149.044998 96.0 152.070099 18.0 172.098099 23.0 176.072205 16.0 180.067093 35.0 182.843796 17.0 200.139801 55.0 211.108398 40.0 212.140793 40.0 214.108505 59.0 220.767502 38.0 229.1194 49.0 230.1017 37.0 242.150803 31.0 254.151001 101.0 258.099213 64.0 259.130798 40.0 272.124207 22.0 272.160889 17.0 278.004303 15.0 286.141205 237.0 310.148712 64.0 316.151489 190.0 346.095795 22.0 346.159912 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352260 PEPMASS=357.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 90.0471 Da; putative annotation: N/A; putative formula: C7H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352260 SCANS=30721 57.033501 353.0 59.012798 469.0 71.012802 187.0 72.991997 196.0 73.028397 165.0 75.007599 101.0 83.049202 179.0 85.028503 166.0 87.007698 999.0 87.0439 94.0 97.028503 120.0 97.064796 219.0 99.044098 350.0 101.023102 89.0 103.002602 60.0 107.049202 114.0 109.064598 106.0 111.007599 87.0 111.044197 128.0 113.023399 100.0 113.059799 154.0 115.039101 117.0 121.065002 93.0 123.043999 63.0 123.080597 117.0 125.059799 201.0 125.872704 57.0 127.039001 206.0 127.075104 87.0 139.075302 193.0 149.097198 80.0 153.054398 76.0 153.091202 65.0 163.111801 67.0 165.091797 123.0 167.069901 86.0 169.049194 76.0 179.107101 68.0 183.102493 61.0 218.949402 132.0 218.974899 213.0 251.126907 89.0 269.139008 90.0 295.117706 95.0 295.154694 105.0 303.153809 73.0 313.128296 111.0 313.16629 89.0 357.116089 334.0 357.161591 481.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352261 PEPMASS=951.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 610.1888 Da; putative annotation: N/A; putative formula: C22H35N4O14P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC25:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352261 SCANS=30722 71.276398 108.0 73.027702 152.0 79.705704 111.0 82.125 106.0 91.908401 583.0 93.535797 180.0 101.022903 576.0 113.023201 130.0 161.044693 740.0 179.055695 177.0 185.645706 136.0 229.548996 158.0 341.108704 169.0 427.147186 329.0 468.065704 144.0 471.173706 331.0 633.228027 544.0 725.768127 169.0 735.379028 190.0 795.277222 204.0 951.303589 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352262 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 176.032 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352262 SCANS=30723 71.0131 157.0 85.028801 126.0 87.008202 113.0 89.023598 192.0 100.214104 51.0 101.023499 156.0 113.023399 435.0 119.033997 147.0 131.045105 95.0 131.081604 458.0 132.0849 145.0 161.0439 65.0 173.104706 71.0 173.529099 132.0 173.547104 828.0 174.087204 259.0 175.090698 90.0 179.055206 173.0 235.338104 60.0 293.086487 212.0 306.825287 54.0 312.872101 55.0 336.453186 60.0 337.076202 148.0 341.109192 67.0 515.871582 61.0 517.138977 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352263 PEPMASS=855.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.1763 Da; putative annotation: N/A; putative formula: C31H36N2O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SPC-WM_n:scan:6408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352263 SCANS=30724 75.8498 17.0 83.0131 38.0 85.028297 82.0 87.007896 61.0 89.017197 17.0 89.023598 999.0 89.030098 23.0 90.027397 28.0 95.012901 49.0 97.028603 17.0 101.023598 794.0 101.031197 33.0 102.026703 21.0 113.023697 404.0 114.027 16.0 119.034103 193.0 125.022697 16.0 131.033997 45.0 139.896393 14.0 143.033905 67.0 149.044601 26.0 161.044907 74.0 179.055603 56.0 237.223495 27.0 305.025604 30.0 305.060608 31.0 365.340088 77.0 390.373596 84.0 646.615784 111.0 647.615479 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352264 PEPMASS=871.623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.5673 Da; putative annotation: N/A; putative formula: C37H72N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-WM_n:scan:6144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352264 SCANS=30725 78.822701 25.0 78.958099 58.0 85.028503 72.0 87.007797 38.0 88.901299 28.0 89.017097 39.0 89.023499 999.0 90.026703 78.0 92.799797 24.0 95.012901 41.0 97.3311 26.0 101.016296 42.0 101.023399 745.0 102.026604 84.0 113.023598 377.0 114.026604 67.0 119.033997 249.0 131.033905 39.0 143.0336 100.0 145.432297 27.0 152.994797 67.0 161.044601 63.0 168.041306 27.0 179.055405 54.0 239.237 30.0 280.263611 106.0 281.269104 52.0 301.914307 31.0 305.032593 84.0 308.259186 36.0 309.269409 26.0 335.330688 86.0 336.334686 77.0 361.3125 87.0 362.313904 102.0 365.340607 60.0 366.344788 89.0 381.335114 42.0 406.367615 77.0 407.370789 80.0 439.425812 28.0 644.595398 65.0 645.601624 428.0 663.608582 107.0 811.643799 32.0 832.133728 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352265 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 118.0637 Da; putative annotation: N/A; putative formula: C5H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m17:scan:111 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352265 SCANS=30726 59.008801 51.0 69.895897 38.0 71.0084 95.0 73.024399 45.0 74.019699 28.0 78.954803 999.0 79.953003 94.0 80.961502 26.0 87.005997 123.0 88.037598 82.0 89.021599 279.0 92.926498 144.0 94.923401 99.0 96.959503 59.0 96.968697 646.0 101.023598 88.0 108.901001 28.0 110.984398 172.0 116.070602 31.0 124.0065 957.0 126.002296 31.0 128.034195 52.0 130.060898 25.0 132.029495 33.0 133.014099 56.0 135.030197 210.0 140.011093 79.0 150.041504 98.0 151.025604 53.0 152.995102 36.0 154.061203 48.0 154.927505 31.0 161.044693 68.0 166.016998 35.0 167.020096 35.0 168.0271 101.0 171.005997 40.0 179.055405 38.0 180.066803 24.0 181.965302 70.0 185.021301 26.0 198.917603 40.0 214.048096 155.0 241.011398 37.0 242.078705 52.0 243.965698 38.0 259.0224 159.0 267.0737 107.0 376.065887 49.0 377.082886 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352266 PEPMASS=773.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 594.3257 Da; putative annotation: N/A; putative formula: C31H51N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-NEB24d:scan:7074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352266 SCANS=30727 59.012199 999.0 71.0121 70.0 73.027901 17.0 85.027702 33.0 89.022797 15.0 92.193199 16.0 96.958603 12.0 99.007301 19.0 101.022797 82.0 113.023003 51.0 159.028595 12.0 161.044006 57.0 277.165192 234.0 409.208588 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352267 PEPMASS=1593.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1414.2815 Da; putative annotation: N/A; putative formula: C108H34N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352267 SCANS=30728 78.958 28.0 83.012901 19.0 85.028503 68.0 87.007301 55.0 89.023598 840.0 89.142899 18.0 95.012703 53.0 101.023598 824.0 102.027 34.0 113.023697 382.0 114.026802 26.0 119.033997 229.0 131.033798 48.0 143.033707 72.0 161.0448 92.0 179.055298 51.0 213.098007 18.0 263.236694 20.0 305.021698 35.0 305.061798 47.0 331.266296 37.0 333.279999 999.0 334.28299 440.0 335.288513 137.0 336.295105 25.0 339.326202 27.0 359.296112 204.0 360.298187 132.0 361.306885 93.0 362.313812 44.0 364.358093 39.0 365.349213 21.0 390.370514 24.0 446.30249 46.0 447.306793 26.0 464.310791 94.0 465.317902 36.0 466.319794 31.0 620.596008 71.0 621.601929 52.0 646.619629 41.0 647.616577 38.0 713.497375 34.0 780.610107 23.0 823.31543 21.0 1295.842651 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352268 PEPMASS=282.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352268 SCANS=30729 57.036301 65.0 58.0326 88.0 59.014198 111.0 74.025398 174.0 80.962402 156.0 85.0298 80.0 86.025398 161.0 88.041603 149.0 100.040901 116.0 104.034698 413.0 112.041702 153.0 118.0495 126.0 124.039101 161.0 132.029694 999.0 144.032394 173.0 162.037003 147.0 195.052902 283.0 220.088104 129.0 282.083008 898.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352269 PEPMASS=461.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 161.179 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352269 SCANS=30730 57.033501 156.0 59.012901 247.0 68.730103 81.0 71.012901 124.0 73.028397 121.0 78.9179 421.0 79.956398 360.0 80.915703 433.0 80.964203 610.0 85.065102 103.0 87.007698 110.0 96.959198 999.0 97.028603 111.0 109.843002 86.0 111.045303 88.0 111.079399 80.0 113.059196 101.0 121.064903 109.0 123.080704 105.0 126.903801 182.0 127.038902 80.0 137.0961 83.0 160.169998 85.0 163.111206 86.0 170.940399 77.0 221.086197 273.0 221.114395 135.0 327.233093 85.0 329.249603 106.0 373.240112 172.0 373.282013 103.0 385.242188 123.0 417.223114 251.0 417.273407 144.0 461.204712 344.0 461.270996 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352270 PEPMASS=293.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 68.038 Da; putative annotation: N/A; putative formula: C3H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098463_n:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352270 SCANS=30731 54.075298 61.0 59.537701 72.0 65.012901 244.0 66.008202 105.0 82.039803 101.0 86.987999 80.0 89.8899 79.0 106.039803 999.0 107.0354 135.0 111.392502 83.0 121.050797 145.0 132.055496 104.0 133.050705 150.0 162.077698 114.0 172.062103 225.0 185.082397 209.0 186.077896 171.0 213.0896 134.0 224.094696 155.0 225.091599 135.0 227.105194 269.0 228.100296 169.0 239.107193 128.0 251.106201 210.0 252.989502 143.0 266.115509 261.0 289.964111 102.0 292.984009 160.0 293.128693 336.0 293.180206 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352271 PEPMASS=383.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5'-O-Acetyladenosine (delta mass: 75.015 Da; putative annotation: N/A; putative formula: C2H5NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC25_MSMS_200_400:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352271 SCANS=30732 55.745499 10.0 58.349499 13.0 65.014503 104.0 67.446297 11.0 74.991096 15.0 78.959 67.0 79.9571 14.0 92.025497 161.0 107.0364 394.0 108.039497 18.0 134.047302 999.0 135.051102 29.0 154.410294 12.0 194.357605 15.0 195.785095 12.0 270.022308 14.0 355.358307 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352272 PEPMASS=789.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.4932 Da; putative annotation: N/A; putative formula: C38H67N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:8512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352272 SCANS=30733 59.0135 70.0 71.013199 83.0 71.013702 118.0 71.014297 101.0 75.007103 97.0 75.007698 196.0 75.008301 301.0 75.008904 300.0 75.009598 191.0 75.010201 87.0 85.027901 102.0 85.028603 180.0 85.029404 242.0 85.030098 196.0 85.0308 114.0 87.008301 83.0 87.009003 75.0 95.013901 69.0 99.007599 90.0 99.008598 125.0 99.009499 106.0 113.021202 114.0 113.0224 273.0 113.023499 447.0 113.024696 521.0 113.025803 366.0 113.026901 192.0 117.018799 81.0 175.023499 87.0 175.025696 87.0 249.059906 99.0 249.063705 98.0 277.204102 112.0 277.208496 330.0 277.212891 563.0 277.217194 727.0 277.221588 560.0 277.226013 325.0 277.230408 101.0 278.21759 74.0 278.221985 78.0 279.220093 176.0 279.224487 474.0 279.229004 798.0 279.233398 999.0 279.237793 751.0 279.242188 428.0 279.246704 128.0 280.235413 86.0 280.239899 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352273 PEPMASS=319.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 170.1101 Da; putative annotation: N/A; putative formula: C13H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:R1_neg_2:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352273 SCANS=30734 57.033501 129.0 59.012901 487.0 71.012802 123.0 71.049202 58.0 73.028397 132.0 79.955803 55.0 80.963898 53.0 83.049301 59.0 85.028397 105.0 89.0233 132.0 96.958801 99.0 97.028397 53.0 99.043999 64.0 109.028603 58.0 109.064796 60.0 123.080597 82.0 125.023598 118.0 135.044403 54.0 135.080795 80.0 137.096405 76.0 149.059998 122.0 149.096603 67.0 151.0755 64.0 161.096497 66.0 163.075195 57.0 163.111893 60.0 173.117599 60.0 175.112 68.0 187.112305 60.0 189.091293 57.0 189.127808 86.0 203.108093 69.0 213.129105 65.0 215.144302 60.0 217.123901 68.0 225.126099 59.0 231.113098 59.0 231.139206 725.0 231.176498 165.0 239.145706 60.0 247.134201 86.0 257.118988 102.0 257.154602 341.0 275.129486 304.0 275.165497 710.0 275.199097 74.0 301.146088 132.0 319.119202 436.0 319.154785 999.0 319.19281 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352274 PEPMASS=509.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 217.0954 Da; putative annotation: N/A; putative formula: C9H15NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:50:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352274 SCANS=30735 71.014 63.0 82.030296 14.0 83.014397 22.0 89.025101 999.0 97.030502 13.0 100.041397 497.0 101.025597 112.0 112.041901 92.0 119.036003 38.0 124.015701 74.0 124.0411 17.0 128.035797 11.0 130.191101 10.0 136.040497 17.0 138.056107 58.0 140.035904 15.0 142.050705 20.0 154.050705 58.0 156.066101 62.0 167.019699 662.0 184.059692 56.0 202.071304 23.0 234.099106 59.0 239.316803 11.0 288.1091 44.0 297.286194 13.0 306.119812 134.0 509.199188 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352275 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_7:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352275 SCANS=30736 57.0336 194.0 59.012798 253.0 71.012901 136.0 72.992104 204.0 73.028397 217.0 78.958 133.0 79.956299 188.0 80.964302 285.0 85.028503 201.0 87.007896 423.0 87.0439 163.0 95.049202 117.0 97.028099 128.0 97.064796 113.0 99.0075 132.0 99.044197 192.0 101.023399 120.0 111.007698 105.0 111.0439 181.0 113.023499 120.0 121.065102 114.0 123.044502 171.0 123.080597 109.0 125.023804 134.0 125.0597 192.0 135.080597 115.0 137.059998 169.0 139.039307 145.0 149.059998 120.0 149.0961 140.0 151.039001 140.0 151.0755 200.0 153.054993 113.0 163.075897 134.0 165.091797 130.0 167.070297 126.0 177.091507 234.0 181.087097 121.0 191.107193 151.0 193.086807 130.0 225.639893 137.0 235.097305 140.0 279.124298 133.0 283.115601 123.0 315.10199 189.0 315.138306 178.0 323.116699 218.0 341.084808 134.0 359.0896 999.0 359.132599 892.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352276 PEPMASS=387.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 218.0922 Da; putative annotation: N/A; putative formula: C9H10N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P1_NEG:scan:4179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352276 SCANS=30737 59.012501 64.0 59.203701 12.0 62.219501 14.0 70.245598 34.0 78.451202 16.0 81.0187 14.0 107.0485 19.0 123.080101 43.0 135.043594 89.0 144.606796 15.0 147.044006 20.0 151.073593 14.0 163.038696 172.0 173.059494 18.0 175.039307 34.0 189.091095 22.0 191.0681 86.0 200.411102 17.0 201.055405 44.0 201.454193 16.0 217.085999 113.0 231.101395 31.0 251.424103 16.0 285.11261 32.0 287.128387 21.0 323.127014 44.0 325.143494 20.0 341.111115 26.0 351.120789 161.0 369.131897 999.0 387.143005 40.0 387.239105 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352277 PEPMASS=843.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.0572 Da; putative annotation: N/A; putative formula: C29H20N4O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352277 SCANS=30738 77.5942 30.0 83.013199 31.0 84.788399 26.0 85.028603 87.0 87.007698 50.0 89.023697 999.0 95.012802 44.0 95.314598 28.0 101.016296 53.0 101.023598 811.0 113.023804 478.0 119.034103 235.0 131.034302 60.0 143.033997 97.0 161.044907 79.0 179.055801 50.0 215.719894 61.0 215.741196 31.0 330.334595 34.0 353.342499 61.0 378.374115 37.0 634.612305 151.0 635.617126 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352278 PEPMASS=1009.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.432 Da; putative annotation: N/A; putative formula: C44H60N6O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352278 SCANS=30739 71.012604 235.0 72.991798 35.0 73.028099 63.0 75.003601 22.0 75.007401 157.0 75.051102 28.0 78.957703 75.0 79.955902 28.0 85.028297 259.0 87.007599 102.0 87.043602 58.0 89.023201 97.0 91.7976 26.0 92.926804 29.0 95.012398 44.0 96.9589 999.0 96.967903 113.0 99.0075 189.0 101.023102 92.0 103.038696 47.0 113.0233 322.0 115.038803 65.0 119.033798 41.0 131.033798 222.0 135.0439 31.0 139.002701 26.0 143.033997 176.0 145.050003 32.0 146.962494 25.0 147.050507 23.0 157.013397 30.0 161.023499 48.0 163.914993 21.0 168.867493 22.0 181.603897 22.0 205.071793 140.0 245.226593 24.0 302.802612 27.0 321.531586 22.0 407.725311 30.0 408.157288 39.0 483.061493 21.0 571.205994 29.0 587.310608 23.0 615.396606 32.0 621.984497 23.0 736.307312 26.0 893.47467 37.0 911.501587 533.0 912.499817 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352279 PEPMASS=246.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 47.0341 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:17_QC2_3_DDA_NEG:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352279 SCANS=30740 55.9142 175.0 55.917301 248.0 55.920399 318.0 55.9272 335.0 55.931999 406.0 55.935398 201.0 55.939301 139.0 55.941601 217.0 55.944599 369.0 55.945702 361.0 55.9515 211.0 55.9548 172.0 55.957802 244.0 55.966099 176.0 55.970001 336.0 55.978901 250.0 55.982498 171.0 55.988201 178.0 55.991199 233.0 56.000198 181.0 56.0033 184.0 56.012501 132.0 56.015499 173.0 71.821297 160.0 71.833397 197.0 71.838799 261.0 71.8517 197.0 71.855797 263.0 71.866699 148.0 71.875603 189.0 71.887604 132.0 71.893402 170.0 71.9077 128.0 85.331902 263.0 95.642899 146.0 95.657097 193.0 95.694298 139.0 123.045197 457.0 133.597794 121.0 167.035095 999.0 167.071701 345.0 167.910797 124.0 199.141495 128.0 199.5159 139.0 199.537903 177.0 199.589401 142.0 199.621201 179.0 199.765305 132.0 199.950195 174.0 203.002106 949.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352280 PEPMASS=797.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 604.1216 Da; putative annotation: N/A; putative formula: C31H24O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-1-442-4c-S_IR02_rerun_249:scan:4997 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352280 SCANS=30741 56.068199 11.0 56.973 11.0 59.012402 15.0 61.545898 10.0 71.012398 67.0 72.9916 134.0 75.007103 34.0 85.028099 108.0 87.007202 31.0 95.012299 16.0 99.007401 124.0 111.254097 14.0 111.701698 13.0 113.023003 230.0 115.001999 21.0 117.033501 23.0 129.016998 15.0 134.035995 333.0 149.059906 33.0 157.013107 16.0 175.023697 84.0 175.039001 34.0 178.026398 27.0 193.049805 636.0 221.359604 13.0 269.045502 534.0 278.583496 13.0 289.056488 17.0 305.8862 14.0 333.046204 252.0 351.059906 30.0 369.082794 72.0 527.10437 999.0 603.102173 43.0 797.158813 464.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352281 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ctrinin hydrate (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352281 SCANS=30742 153.203201 29.0 190.955994 17.0 201.064499 19.0 205.115799 18.0 207.102997 17.0 217.182007 28.0 223.078506 14.0 231.166397 25.0 232.8918 23.0 235.009705 17.0 237.319107 20.0 239.140594 12.0 241.124298 14.0 247.126297 24.0 249.212296 65.0 251.005402 16.0 253.171799 18.0 256.980011 12.0 261.082489 26.0 261.903687 12.0 265.190002 38.0 267.093994 75.0 269.276794 13.0 273.149994 16.0 279.101593 57.0 283.198608 21.0 290.924988 17.0 293.092987 197.0 295.241089 13.0 297.073608 12.0 305.096497 33.0 309.338501 36.0 311.187988 191.0 312.168488 20.0 317.0896 41.0 319.13681 82.0 323.052185 59.0 325.109192 28.0 327.143097 30.0 337.13269 478.0 338.960388 17.0 353.15329 93.0 355.097412 999.0 363.223907 73.0 367.05191 123.0 369.441406 17.0 371.325989 20.0 380.511292 24.0 381.108704 876.0 390.199005 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352282 PEPMASS=429.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.0791 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352282 SCANS=30743 57.0336 277.0 59.012798 415.0 71.012703 305.0 72.992104 764.0 73.028603 999.0 75.007698 352.0 83.012802 219.0 83.049004 199.0 85.028297 317.0 87.0075 409.0 97.028397 432.0 99.007698 328.0 99.044197 221.0 101.023102 311.0 107.0494 306.0 109.028099 237.0 109.064697 220.0 111.0438 274.0 113.0233 373.0 115.039497 214.0 121.064598 289.0 123.043999 344.0 125.023201 334.0 125.059998 275.0 137.059906 283.0 139.038895 271.0 145.049194 190.0 147.044296 188.0 147.080902 200.0 149.060104 312.0 151.0392 199.0 153.055496 248.0 161.059494 209.0 163.075806 251.0 165.054703 209.0 167.070297 197.0 179.070206 187.0 179.106201 183.0 183.065002 179.0 189.091705 252.0 191.071899 202.0 195.065399 179.0 201.091599 212.0 205.085693 212.0 219.051895 387.0 219.0784 486.0 233.118393 239.0 235.097305 184.0 429.135895 302.0 429.177887 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352283 PEPMASS=369.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 144.0409 Da; putative annotation: N/A; putative formula: C6H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_14:scan:4370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352283 SCANS=30744 57.258598 38.0 59.012402 87.0 70.996002 38.0 71.012299 100.0 71.042198 37.0 72.9916 45.0 75.007301 389.0 85.027901 169.0 87.007401 66.0 91.233597 46.0 99.0075 56.0 113.022903 239.0 136.995407 42.0 143.034393 49.0 161.044693 192.0 179.054596 56.0 191.055298 82.0 201.087097 62.0 337.076904 999.0 357.339111 45.0 369.102112 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352284 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 280.1674 Da; putative annotation: N/A; putative formula: C16H24O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352284 SCANS=30745 54.361198 71.0 57.034401 129.0 59.013802 186.0 62.964001 135.0 63.033001 76.0 69.0345 92.0 72.992996 182.0 73.029297 86.0 78.959 78.0 80.974602 290.0 81.260002 74.0 83.050201 172.0 95.050201 104.0 99.044998 170.0 107.050301 128.0 109.065804 95.0 115.0401 100.0 116.508797 93.0 123.081497 88.0 127.076599 129.0 134.339996 75.0 145.050598 145.0 147.0811 89.0 161.096695 79.0 167.107605 167.0 173.969193 87.0 179.107605 74.0 179.591095 76.0 180.642502 77.0 226.660202 80.0 307.191101 112.0 323.187012 114.0 351.182007 293.0 367.213104 575.0 369.191589 217.0 395.171692 173.0 413.181793 999.0 413.215515 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352285 PEPMASS=498.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 305.0698 Da; putative annotation: N/A; putative formula: C19H15NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Plasma_Rat_Z:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352285 SCANS=30746 57.033901 25.0 58.005299 29.0 59.0131 113.0 62.7201 15.0 71.013298 285.0 72.992599 736.0 75.008102 144.0 81.6418 18.0 83.013702 21.0 85.029099 163.0 87.008301 99.0 89.0242 45.0 99.008499 24.0 111.008003 22.0 112.016899 91.0 112.986 28.0 113.024399 297.0 129.019699 19.0 133.014404 253.0 134.097794 23.0 139.001495 37.0 141.001602 136.0 153.017105 91.0 154.996307 999.0 157.012695 45.0 164.928299 21.0 166.996094 45.0 174.957001 28.0 197.0065 339.0 198.059402 830.0 198.264999 19.0 199.063202 28.0 201.022797 26.0 233.066498 388.0 264.033508 75.0 290.124786 75.0 294.888794 33.0 300.090302 23.0 305.202209 23.0 321.308289 22.0 322.075409 84.0 378.086395 23.0 491.544891 19.0 498.104706 889.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352286 PEPMASS=229.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Skatole (delta mass: 99.9097 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_4_C:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352286 SCANS=30747 99.0075 11.0 99.924599 11.0 100.932297 206.0 115.919403 999.0 116.919701 51.0 116.927399 43.0 125.096298 13.0 130.050095 33.0 132.922195 27.0 158.036102 23.0 184.998199 51.0 186.030304 97.0 212.009796 338.0 229.181198 14.0 230.020798 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352287 PEPMASS=543.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 283.9927 Da; putative annotation: N/A; putative formula: C10H8N2O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352287 SCANS=30748 96.973 66.0 124.008797 66.0 199.002899 21.0 222.956604 44.0 235.040298 125.0 259.024994 71.0 259.034912 95.0 260.923096 119.0 261.030396 215.0 271.024902 24.0 282.981201 124.0 302.925293 116.0 325.001404 160.0 362.952087 929.0 362.975098 197.0 445.10849 62.0 482.993805 65.0 543.021179 999.0 543.054504 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352288 PEPMASS=701.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 526.4266 Da; putative annotation: N/A; putative formula: C30H59N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352288 SCANS=30749 55.017799 70.0 56.312401 74.0 57.0336 74.0 59.012798 419.0 63.036201 56.0 65.707397 67.0 65.733597 57.0 68.473503 75.0 71.012901 554.0 72.992104 99.0 73.028603 89.0 74.471199 56.0 74.473503 72.0 75.007797 232.0 79.405403 56.0 85.028503 473.0 87.007797 180.0 89.023399 106.0 95.012802 117.0 99.007698 361.0 103.835098 68.0 113.023499 827.0 116.363297 59.0 116.368797 67.0 125.096397 179.0 157.013702 91.0 160.8853 66.0 181.123398 111.0 183.101303 67.0 183.138397 341.0 186.961304 59.0 187.097305 175.0 197.7686 64.0 207.102798 127.0 207.921799 60.0 209.118301 131.0 209.756699 111.0 209.768402 166.0 225.113297 696.0 226.116592 246.0 227.128998 185.0 243.735504 69.0 245.964401 62.0 255.233093 999.0 256.235992 299.0 303.507904 89.0 622.864685 62.0 700.500916 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352289 PEPMASS=716.498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 523.4626 Da; putative annotation: N/A; putative formula: C33H57N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352289 SCANS=30750 57.033501 57.0 59.012798 392.0 60.9566 58.0 65.993896 57.0 66.052696 50.0 68.776398 68.0 70.571198 52.0 71.012802 617.0 72.991997 166.0 75.007698 131.0 80.964104 77.0 82.520401 63.0 85.028503 621.0 87.007797 279.0 89.023201 128.0 99.007698 122.0 101.212997 69.0 113.023499 999.0 115.6782 62.0 116.3675 58.0 117.018097 58.0 144.5495 63.0 175.023697 71.0 176.274094 64.0 197.117798 132.0 209.219193 179.0 209.231598 110.0 216.828705 56.0 223.197998 68.0 225.112701 76.0 243.123795 63.0 255.233002 251.0 303.506287 110.0 338.638794 61.0 458.684387 60.0 716.49762 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352290 PEPMASS=850.712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 671.6557 Da; putative annotation: N/A; putative formula: C41H81N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352290 SCANS=30751 76.290398 27.0 83.012901 64.0 85.028297 96.0 87.007599 56.0 89.023499 999.0 95.012802 73.0 100.687599 29.0 101.023399 888.0 113.023399 473.0 119.033997 246.0 131.033997 52.0 137.439896 28.0 143.033905 90.0 161.044403 94.0 177.753204 25.0 179.054901 39.0 263.237 33.0 264.260712 30.0 278.90799 32.0 305.0289 56.0 379.877686 31.0 407.389099 59.0 432.418396 114.0 600.174622 35.0 688.655273 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352291 PEPMASS=703.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 510.4816 Da; putative annotation: N/A; putative formula: C36H62O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352291 SCANS=30752 57.032799 38.0 59.012199 161.0 61.986599 67.0 62.412498 15.0 63.664501 16.0 68.207802 16.0 71.0121 367.0 72.015701 27.0 72.991402 135.0 74.418503 19.0 75.007004 109.0 75.613701 16.0 85.027702 361.0 86.030899 31.0 87.007004 137.0 89.022598 175.0 93.593102 19.0 99.007004 81.0 101.022499 22.0 103.001801 33.0 105.759399 17.0 113.022697 600.0 114.026001 51.0 115.0019 28.0 117.017403 41.0 135.445099 19.0 175.022903 39.0 193.033798 31.0 197.189301 45.0 202.056503 19.0 268.229401 27.0 282.2771 27.0 388.980713 20.0 412.9776 21.0 508.470612 43.0 509.471893 25.0 520.87561 20.0 526.478882 96.0 527.486816 90.0 562.974426 29.0 642.970215 30.0 685.49823 34.0 702.513672 783.0 703.516479 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352292 PEPMASS=293.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352292 SCANS=30753 71.012299 11.0 73.027702 18.0 78.917099 32.0 91.940804 13.0 94.028198 37.0 96.958603 24.0 101.038002 699.0 115.053802 20.0 117.032997 316.0 119.048599 999.0 120.043503 14.0 121.027802 89.0 121.732697 11.0 129.033203 85.0 130.040802 50.0 131.048706 85.0 135.043503 84.0 143.048706 132.0 145.028 60.0 147.043701 492.0 159.043503 18.0 171.044098 67.0 175.038696 22.0 175.684097 11.0 179.0858 14.0 187.039001 12.0 188.046402 29.0 190.118393 12.0 191.086304 19.0 195.0793 12.0 202.077698 20.0 203.086105 82.0 209.096405 82.0 219.0802 42.0 221.096405 229.0 223.0755 14.0 230.074097 81.0 231.081207 166.0 237.091904 67.0 247.075699 141.0 248.854797 18.0 249.092407 154.0 249.1436 17.0 263.163788 12.0 265.086609 17.0 275.071411 15.0 292.84549 24.0 293.081909 995.0 293.178314 48.0 293.20871 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352293 PEPMASS=227.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 57.1719 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_24HRS_5_Lipid_004_NEG_23Nov16_Precious_HSS-T3_A924:scan:7692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352293 SCANS=30754 94.278503 21.0 113.162598 142.0 115.0634 151.0 117.055099 15.0 123.203903 15.0 129.166702 72.0 138.420197 34.0 139.201904 120.0 140.182297 21.0 141.094498 27.0 142.134705 92.0 145.253006 29.0 151.471603 26.0 152.322495 45.0 153.692596 100.0 155.070206 153.0 156.124802 44.0 157.374802 12.0 165.218201 176.0 167.117401 36.0 168.1763 107.0 169.107498 425.0 170.034195 77.0 183.204605 999.0 185.247498 73.0 198.205597 201.0 199.269302 109.0 200.370895 357.0 209.117599 450.0 210.258804 104.0 211.107193 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352294 PEPMASS=261.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 61.0633 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:5753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352294 SCANS=30755 57.034801 31.0 59.014 349.0 60.017399 51.0 71.014099 44.0 75.009102 122.0 75.045403 45.0 76.917503 30.0 79.957603 594.0 80.965401 280.0 81.9534 44.0 82.632797 28.0 96.960602 83.0 98.3069 31.0 101.024803 54.0 109.373596 29.0 112.041 36.0 113.097702 80.0 114.100998 122.0 119.0354 999.0 120.038696 519.0 125.975899 43.0 135.0569 112.0 139.078201 30.0 141.092697 94.0 141.983902 30.0 142.0961 185.0 146.993301 30.0 159.103104 299.0 160.106598 662.0 161.036606 32.0 161.952499 117.0 175.051804 103.0 182.061798 91.0 186.274704 31.0 189.043396 37.0 200.002899 37.0 200.985901 30.0 201.064407 29.0 202.117294 86.0 213.024002 37.0 218.039597 29.0 218.083099 115.0 225.981796 28.0 230.028702 28.0 231.923294 30.0 233.964493 39.0 234.971298 34.0 244.063904 32.0 244.128204 45.0 246.9991 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352295 PEPMASS=510.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oxymorphone 3-.beta.-D-glucuronide (delta mass: 34.0424 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_194NEG:scan:4843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352295 SCANS=30756 51.050701 69.0 75.337402 65.0 85.030197 437.0 93.395599 57.0 95.014801 291.0 96.9608 131.0 99.009499 168.0 113.025497 999.0 117.020203 80.0 121.030502 108.0 125.981499 57.0 126.551804 71.0 129.020798 62.0 145.746902 60.0 154.125 176.0 175.026596 312.0 176.227295 63.0 180.104202 67.0 198.115601 80.0 243.035904 268.0 244.039505 237.0 290.179108 245.0 319.591309 69.0 334.170197 530.0 418.948395 69.0 510.2034 771.0 510.25769 343.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352296 PEPMASS=456.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 115.0663 Da; putative annotation: N/A; putative formula: C4H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:3878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352296 SCANS=30757 44.013802 142.0 44.9963 142.0 59.015202 142.0 61.981602 142.0 71.011597 661.0 72.013496 142.0 73.033203 142.0 75.007599 142.0 85.025803 165.0 87.008301 142.0 89.026802 496.0 90.024101 142.0 97.946404 142.0 100.987801 142.0 113.020203 661.0 114.018898 165.0 115.0009 999.0 116.005302 661.0 119.032501 165.0 120.035797 142.0 131.031799 165.0 132.077896 142.0 143.031799 142.0 159.026199 330.0 161.040497 330.0 168.9814 142.0 171.966797 142.0 179.052597 496.0 180.050705 165.0 214.986099 142.0 219.052094 142.0 235.078598 142.0 245.068604 142.0 248.054306 142.0 264.144104 142.0 272.099213 142.0 286.916595 142.0 308.032806 142.0 330.966492 142.0 346.968811 142.0 378.945587 330.0 419.992188 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352297 PEPMASS=519.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 178.0501 Da; putative annotation: N/A; putative formula: C7H16O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:3638 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352297 SCANS=30758 44.996498 74.0 59.011101 148.0 71.009499 74.0 72.993797 74.0 85.0261 74.0 87.001999 74.0 89.021896 428.0 91.001801 74.0 101.023499 74.0 105.014503 74.0 113.022102 412.0 119.037498 111.0 129.013107 37.0 131.032303 111.0 139.003693 37.0 141.019196 74.0 143.032394 111.0 149.044205 74.0 153.019897 37.0 156.9776 74.0 159.026794 196.0 161.042892 222.0 168.989304 74.0 171.0215 37.0 177.037399 74.0 178.048599 37.0 178.493301 37.0 179.055206 999.0 196.965393 37.0 207.053802 37.0 213.039795 74.0 217.006805 37.0 219.048798 37.0 225.059006 74.0 229.008301 74.0 236.988098 37.0 238.982697 111.0 240.985703 37.0 242.977203 74.0 254.975494 37.0 257.010406 37.0 261.06601 37.0 266.980286 37.0 268.977203 37.0 297.048889 111.0 339.091095 37.0 339.212799 74.0 454.957611 37.0 459.32959 476.0 500.954315 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352298 PEPMASS=382.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose (delta mass: 233.4545 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:5663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352298 SCANS=30759 55.017502 62.0 57.033298 110.0 59.012501 562.0 61.987 46.0 71.012497 478.0 72.991699 190.0 73.028099 116.0 75.007301 465.0 83.012497 53.0 85.028099 999.0 86.031197 43.0 87.007301 192.0 89.023003 159.0 95.012497 105.0 97.028 41.0 99.0075 245.0 101.023102 293.0 103.002296 58.0 111.007698 107.0 113.015404 38.0 113.023201 728.0 115.002602 84.0 117.017899 55.0 129.018204 115.0 131.033798 39.0 133.012894 75.0 135.028702 38.0 149.044998 112.0 151.000305 129.0 154.995102 128.0 157.012894 42.0 161.0448 47.0 165.016006 48.0 176.928802 74.0 191.055099 76.0 193.034302 36.0 194.9384 46.0 207.086594 205.0 216.989807 48.0 228.988602 37.0 240.988998 45.0 254.906403 58.0 266.986694 64.0 272.995392 43.0 274.881409 74.0 290.985809 36.0 302.985291 38.0 314.873901 145.0 370.868286 147.0 377.109589 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352299 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 129.0326 Da; putative annotation: N/A; putative formula: C7H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_31_HILICneg:scan:9888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352299 SCANS=30760 42.273998 119.0 44.815601 113.0 47.260799 121.0 71.014198 150.0 85.010498 279.0 115.0215 158.0 116.024399 126.0 127.0214 163.0 128.0242 132.0 129.868301 118.0 146.037292 146.0 157.033005 121.0 187.042496 130.0 188.046204 264.0 217.050705 113.0 218.0569 363.0 246.516907 128.0 248.069595 183.0 308.087708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352300 PEPMASS=377.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 40.0361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352300 SCANS=30761 57.034801 71.0 83.748001 18.0 84.939102 236.0 99.926102 766.0 100.917198 31.0 100.933998 554.0 115.921898 44.0 116.9291 999.0 116.9505 41.0 127.958 27.0 143.072693 47.0 179.1082 36.0 180.111694 24.0 181.1194 21.0 223.0979 34.0 224.095795 31.0 225.022705 24.0 261.145813 31.0 262.154388 35.0 263.157501 86.0 266.024414 22.0 275.197205 31.0 315.143188 58.0 315.225494 45.0 333.154907 45.0 333.248413 23.0 341.120392 49.0 359.203613 238.0 377.141296 458.0 377.224304 381.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352301 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352301 SCANS=30762 59.0107 39.0 59.0131 446.0 66.0644 28.0 71.0131 154.0 72.992798 29.0 75.008003 96.0 78.6091 30.0 85.029099 49.0 87.008202 262.0 89.023903 122.0 91.890198 38.0 92.195297 34.0 98.5849 34.0 101.024696 35.0 105.019096 143.0 117.018898 42.0 117.655502 28.0 127.113297 35.0 137.4384 38.0 203.501495 31.0 229.646698 36.0 259.15509 70.0 277.166107 146.0 289.164307 58.0 299.856293 33.0 307.175903 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352302 PEPMASS=305.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 110.1095 Da; putative annotation: N/A; putative formula: C8H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352302 SCANS=30763 52.458401 44.0 55.018101 60.0 57.033699 54.0 59.013 87.0 63.885899 46.0 71.013199 128.0 71.049599 95.0 72.9925 53.0 75.008202 403.0 79.105003 52.0 83.013 46.0 84.379799 48.0 85.028999 270.0 87.008202 52.0 87.876297 52.0 93.033997 131.0 95.013397 61.0 97.065697 89.0 101.024101 72.0 105.019096 78.0 113.024696 142.0 127.112701 72.0 133.065704 54.0 135.7603 48.0 145.066299 72.0 148.768204 53.0 155.107498 93.0 158.662994 56.0 183.082108 67.0 184.615601 58.0 185.096405 83.0 247.319702 58.0 305.138702 999.0 305.164215 547.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352303 PEPMASS=220.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 40.9927 Da; putative annotation: N/A; putative formula: CH-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:5538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352303 SCANS=30764 51.511101 18.0 59.0131 999.0 59.786999 19.0 69.6548 23.0 71.013298 87.0 72.992897 24.0 73.0289 63.0 80.132202 18.0 83.013802 21.0 85.029297 56.0 87.360199 19.0 89.024101 23.0 101.0243 204.0 113.024597 47.0 122.312698 18.0 124.637901 23.0 129.019302 23.0 129.132095 20.0 131.0345 47.0 137.751694 20.0 141.955093 20.0 151.439804 23.0 153.675003 21.0 161.045303 142.0 169.806396 20.0 204.198105 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352304 PEPMASS=705.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 554.2957 Da; putative annotation: N/A; putative formula: C27H46N4O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352304 SCANS=30765 57.967701 110.0 59.012798 304.0 69.0336 231.0 71.012802 409.0 72.992104 179.0 73.028297 257.0 75.007797 999.0 79.017998 125.0 79.956497 190.0 80.684097 114.0 85.028801 146.0 89.023499 244.0 95.012901 172.0 97.028503 380.0 99.007797 546.0 101.023102 197.0 105.054298 134.0 109.028702 139.0 113.023003 235.0 125.023201 184.0 133.050003 148.0 137.493698 106.0 155.081604 112.0 157.049805 164.0 184.773804 112.0 218.470001 359.0 218.495804 315.0 221.477493 115.0 253.053497 194.0 283.039795 121.0 299.095215 117.0 303.171692 143.0 368.596497 123.0 534.379883 110.0 705.348694 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352305 PEPMASS=377.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060"" (delta mass: 66.9819 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352305 SCANS=30766 57.0336 129.0 59.012798 724.0 71.012604 248.0 72.991997 292.0 80.964203 163.0 83.012802 243.0 85.028503 322.0 87.007698 380.0 96.959 127.0 98.023598 138.0 99.007698 137.0 99.9245 138.0 100.039398 874.0 110.023598 229.0 110.060097 134.0 112.039398 999.0 113.023399 256.0 116.359703 158.0 124.039497 303.0 126.0187 148.0 127.039001 199.0 128.0345 194.0 138.055298 289.0 142.050095 148.0 149.060394 129.0 150.055206 134.0 154.049805 149.0 159.080994 130.0 164.070694 134.0 175.076004 150.0 187.112595 168.0 202.072006 337.0 202.122803 162.0 204.102203 130.0 229.086304 147.0 230.117493 182.0 247.096298 140.0 247.144699 127.0 248.128693 147.0 259.351807 136.0 272.093506 164.0 273.111694 130.0 291.086212 189.0 292.118591 185.0 318.098297 167.0 334.091614 132.0 335.07901 134.0 335.125 328.0 337.09259 204.0 337.1315 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352306 PEPMASS=281.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isobutyrylphloroglucinol (delta mass: 86.0735 Da; putative annotation: N/A; putative formula: C5H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:2592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352306 SCANS=30767 57.0336 114.0 59.012798 92.0 71.049103 37.0 72.991898 37.0 73.028397 52.0 78.9179 90.0 79.956299 89.0 80.915802 156.0 80.964203 84.0 83.012703 34.0 83.049103 81.0 85.028503 35.0 85.064903 70.0 96.959297 108.0 97.064796 38.0 109.065102 192.0 111.044197 406.0 113.023598 150.0 127.1119 94.0 137.096405 58.0 149.023697 36.0 149.096298 105.0 161.023499 72.0 161.060104 59.0 165.127808 39.0 167.107193 999.0 175.111893 42.0 177.127808 74.0 191.143906 55.0 193.0858 66.0 193.122696 102.0 193.159393 115.0 201.150101 42.0 205.013596 35.0 205.050095 51.0 205.122894 113.0 209.154495 55.0 219.139008 254.0 219.1745 37.0 236.954193 228.0 237.055603 65.0 237.075607 36.0 237.149704 378.0 263.131104 69.0 280.903687 42.0 280.945496 53.0 281.082001 67.0 281.105103 120.0 281.139496 850.0 281.1763 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352307 PEPMASS=381.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352307 SCANS=30768 57.033501 82.0 59.013 200.0 65.002403 131.0 68.997398 125.0 69.033501 566.0 71.012901 239.0 73.028503 134.0 74.730904 52.0 78.958298 92.0 81.0336 92.0 83.012802 999.0 83.049004 84.0 85.028702 177.0 87.0448 73.0 89.023201 82.0 89.319 60.0 95.013199 65.0 97.028603 110.0 99.007698 68.0 101.0233 306.0 103.002899 112.0 109.028603 117.0 110.023697 71.0 113.0233 500.0 117.018303 66.0 121.064102 72.0 124.559799 57.0 125.872803 66.0 127.039398 243.0 127.869003 66.0 131.339996 74.0 135.044296 71.0 141.055603 59.0 145.050293 59.0 159.065598 77.0 162.838196 83.0 163.639801 66.0 219.679993 428.0 225.242401 58.0 302.113495 67.0 303.153198 112.0 305.115692 56.0 337.09491 144.0 337.136505 67.0 345.165894 150.0 381.134308 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352308 PEPMASS=160.842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 11.7965 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_C1:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352308 SCANS=30769 57.034302 80.0 58.005699 22.0 59.013599 432.0 69.034599 31.0 71.013802 352.0 72.993202 32.0 73.029404 999.0 75.008698 13.0 81.0345 41.0 83.013702 89.0 85.029404 383.0 87.008904 47.0 89.024399 72.0 95.013802 25.0 97.029503 24.0 101.0243 127.0 113.024399 149.0 114.907303 13.0 115.020699 68.0 116.9217 13.0 116.929199 46.0 131.035004 140.0 132.917801 127.0 160.842102 428.0 160.892593 124.0 161.024597 19.0 161.045807 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352309 PEPMASS=884.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.6059 Da; putative annotation: N/A; putative formula: C47H79NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:6868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352309 SCANS=30770 83.012802 36.0 85.028297 108.0 87.007599 68.0 89.023499 999.0 89.0298 23.0 90.026604 106.0 91.027802 46.0 95.0131 47.0 95.432404 25.0 96.016403 30.0 101.016403 62.0 101.023499 947.0 102.0271 162.0 111.198196 32.0 113.023499 443.0 114.026703 78.0 119.033897 233.0 120.036903 40.0 131.033295 60.0 143.033997 96.0 160.317398 28.0 161.044601 88.0 162.048492 30.0 168.042007 43.0 179.054703 74.0 305.058411 52.0 338.210693 30.0 394.377106 38.0 418.401886 37.0 625.224426 32.0 675.647278 52.0 676.648987 129.0 884.858704 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352310 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 31.9897 Da; putative annotation: N/A; putative formula: O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352310 SCANS=30771 59.013199 557.0 59.111401 76.0 61.279202 90.0 64.027496 80.0 65.459999 78.0 65.951698 87.0 66.2854 98.0 68.0681 75.0 69.438698 88.0 71.013298 421.0 73.037598 90.0 74.465698 88.0 75.0084 86.0 83.013496 108.0 85.029099 170.0 89.024101 999.0 91.8442 87.0 92.928703 269.0 94.481903 87.0 94.527603 86.0 96.961098 322.0 101.024399 90.0 109.029701 121.0 112.956398 197.0 113.024597 120.0 121.151901 83.0 121.480499 101.0 121.699699 104.0 124.956398 147.0 125.0243 171.0 140.951202 348.0 142.512604 112.0 145.050201 113.0 148.918396 124.0 150.915802 146.0 151.003693 120.0 152.895004 407.0 152.904205 102.0 153.019104 470.0 168.925705 205.0 168.945801 218.0 185.344498 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352311 PEPMASS=279.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352311 SCANS=30772 89.020699 98.0 97.027901 136.0 103.057999 70.0 107.047699 268.0 108.0215 143.0 109.029701 144.0 115.057198 74.0 116.968102 75.0 117.071899 149.0 118.042801 112.0 119.045502 151.0 121.034897 114.0 123.045898 191.0 125.0242 135.0 130.040695 59.0 131.050507 118.0 131.078796 474.0 134.042007 120.0 135.041107 240.0 143.049896 124.0 145.026703 332.0 145.063599 187.0 146.038605 125.0 147.009399 167.0 147.046494 188.0 149.060303 400.0 151.038498 42.0 155.048996 129.0 158.039398 260.0 159.044693 348.0 161.020493 241.0 161.064896 350.0 163.037201 264.0 165.067795 89.0 171.045807 361.0 175.041702 319.0 177.0578 619.0 187.038696 330.0 189.018906 190.0 189.056198 332.0 190.022293 190.0 191.0336 48.0 199.039993 268.0 207.063995 496.0 215.046005 51.0 217.048996 508.0 220.032593 537.0 235.063095 999.0 241.128998 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352312 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Echoside B (delta mass: 32.0478 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_41NEG:scan:4533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352312 SCANS=30773 63.1446 43.0 75.009003 66.0 76.9468 53.0 80.677597 55.0 82.975098 42.0 85.029999 276.0 87.675003 40.0 91.584702 53.0 93.035103 136.0 94.038399 59.0 95.014603 100.0 99.009102 73.0 103.412003 54.0 113.0252 712.0 116.825699 44.0 116.970398 43.0 117.020103 73.0 118.959099 55.0 124.746201 49.0 125.827797 42.0 129.056396 202.0 144.031494 46.0 151.077301 92.0 169.087799 76.0 173.087402 51.0 175.026199 223.0 179.527405 53.0 185.351303 49.0 195.449295 53.0 201.558807 49.0 204.9561 51.0 207.079193 63.0 208.082108 72.0 251.0186 49.0 273.11499 187.0 302.125092 95.0 305.14151 240.0 323.15271 88.0 389.156708 131.0 397.800598 46.0 419.21051 200.0 467.134186 160.0 481.175812 104.0 499.188599 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352313 PEPMASS=255.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352313 SCANS=30774 59.013 699.0 60.0163 19.0 71.0131 209.0 72.992401 15.0 73.028801 20.0 75.008102 123.0 78.958504 22.0 83.013298 28.0 85.0289 18.0 88.987602 17.0 89.024002 480.0 90.027496 16.0 97.029099 12.0 101.024101 999.0 102.027496 53.0 113.0243 62.0 119.034798 959.0 120.0382 52.0 131.034897 22.0 135.029907 17.0 143.034698 27.0 149.045395 42.0 165.040207 17.0 179.055893 16.0 191.055893 14.0 209.066605 63.0 211.082108 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352314 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 252.1368 Da; putative annotation: N/A; putative formula: C15H24O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_A_Neg_MS2_rep2:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352314 SCANS=30775 65.693497 77.0 67.9431 72.0 68.031898 95.0 71.013298 428.0 71.155502 82.0 73.028801 124.0 74.615799 74.0 81.232002 81.0 83.049599 99.0 85.028702 158.0 89.023697 510.0 90.928802 87.0 91.805801 77.0 99.008102 119.0 101.023399 290.0 107.0494 464.0 113.0233 110.0 116.927696 81.0 119.034302 99.0 121.065102 264.0 123.080597 179.0 126.421799 75.0 127.039497 140.0 145.049805 158.0 147.080704 342.0 149.059998 125.0 149.096497 482.0 162.838501 84.0 163.075699 948.0 164.083603 605.0 165.091293 999.0 167.422699 85.0 178.273407 726.0 189.091095 361.0 207.101807 235.0 242.423996 89.0 242.440399 73.0 245.794495 83.0 253.708496 81.0 311.148712 202.0 376.417389 84.0 415.143311 558.0 415.198303 107.0 415.228699 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352315 PEPMASS=307.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 140.0868 Da; putative annotation: N/A; putative formula: C7H13N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352315 SCANS=30776 57.035301 61.0 79.063004 48.0 80.969803 35.0 81.034401 242.0 81.049202 21.0 83.047203 28.0 99.007698 31.0 111.045097 32.0 111.078903 170.0 112.080704 41.0 119.048897 34.0 123.044899 999.0 124.047203 43.0 124.0634 34.0 135.083893 36.0 143.050705 55.0 145.032806 42.0 147.045197 65.0 147.082397 65.0 149.020706 80.0 150.0923 38.0 161.019394 39.0 161.074905 20.0 162.055206 44.0 165.098907 30.0 167.014008 80.0 171.079803 30.0 172.099899 81.0 173.099899 40.0 173.997894 46.0 177.092194 87.0 177.121094 92.0 179.106903 118.0 183.033798 104.0 184.033005 42.0 185.098602 21.0 187.112701 32.0 188.021805 21.0 188.080795 32.0 188.987503 164.0 190.025497 53.0 195.137604 43.0 213.105103 67.0 243.132599 24.0 262.192902 25.0 263.135986 125.0 263.203613 25.0 264.131287 50.0 289.105103 26.0 289.121887 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352316 PEPMASS=239.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 88.0523 Da; putative annotation: 1,2,4-Butanetriol; putative formula: C4H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B3:scan:94 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352316 SCANS=30777 55.018398 31.0 57.034 13.0 59.013199 275.0 71.013397 287.0 73.029099 280.0 78.9589 20.0 80.980499 24.0 85.029198 10.0 87.0448 60.0 89.0242 371.0 91.039803 999.0 113.024696 21.0 147.066498 47.0 148.991699 13.0 151.113098 17.0 165.056305 19.0 165.076706 182.0 177.056503 25.0 181.048599 14.0 195.067902 12.0 209.0457 19.0 224.0327 11.0 239.057098 38.0 239.0923 25.0 239.113693 224.0 239.138596 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352317 PEPMASS=280.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 89.0493 Da; putative annotation: N/A; putative formula: C2H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352317 SCANS=30778 59.012798 391.0 65.627701 113.0 68.369003 106.0 69.033501 136.0 71.012802 329.0 72.991997 137.0 73.028397 235.0 74.4039 124.0 74.476097 115.0 74.523598 141.0 78.958 159.0 80.964104 277.0 83.012802 181.0 85.028503 278.0 87.007797 968.0 89.023499 315.0 96.959198 251.0 97.028603 137.0 99.008003 184.0 100.039398 999.0 101.0233 258.0 103.081299 145.0 103.919502 121.0 111.007599 96.0 112.039299 228.0 113.023499 223.0 115.002899 96.0 115.039001 111.0 125.023598 152.0 129.0186 307.0 130.049896 113.0 136.039597 114.0 139.039398 128.0 143.034393 112.0 191.0504 96.0 192.066193 101.0 212.440994 151.0 212.929001 104.0 233.024094 169.0 234.098404 839.0 234.244904 111.0 235.040802 167.0 235.100906 122.0 237.088104 120.0 256.244293 95.0 279.030914 441.0 279.073212 194.0 279.109589 914.0 280.07959 124.0 280.11261 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352318 PEPMASS=347.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 33993-25-8 CollisionEnergy:102040 (delta mass: 42.0064 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352318 SCANS=30779 50.634602 18.0 59.012798 66.0 71.012901 99.0 73.028503 22.0 74.023598 102.0 78.958199 46.0 81.426697 23.0 89.023499 152.0 96.968697 22.0 97.003601 25.0 101.0233 176.0 102.702797 19.0 113.023598 21.0 128.0345 130.0 129.018402 36.0 131.034302 74.0 141.066101 81.0 146.044693 29.0 149.044601 189.0 152.994904 26.0 161.044998 64.0 167.081696 31.0 168.494904 20.0 169.026794 23.0 169.060898 32.0 182.045105 39.0 185.056107 999.0 221.075607 42.0 227.067307 38.0 233.065399 23.0 256.014191 40.0 257.016296 87.0 257.077911 189.0 275.009491 39.0 287.093597 27.0 303.015686 206.0 306.191193 24.0 347.032013 49.0 347.071198 40.0 347.111298 61.0 347.150909 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352319 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 92.0264 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352319 SCANS=30780 57.0331 265.0 59.012402 426.0 67.490501 136.0 69.053299 144.0 70.333504 137.0 71.012497 993.0 72.991699 286.0 73.028 282.0 83.048698 192.0 85.027901 278.0 87.0438 302.0 96.958504 278.0 97.028503 191.0 99.043701 217.0 109.028603 172.0 115.038696 248.0 123.043999 173.0 125.0597 215.0 125.884499 151.0 189.076202 344.0 229.013397 191.0 229.108398 381.0 269.538208 186.0 273.101715 999.0 273.130493 846.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352320 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 76.0114 Da; putative annotation: N/A; putative formula: CH4N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_9:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352320 SCANS=30781 57.033401 175.0 59.012798 197.0 71.012703 237.0 72.992104 194.0 73.028503 631.0 75.007896 184.0 78.958199 188.0 79.956497 472.0 80.964302 999.0 81.033501 100.0 83.012802 114.0 85.028603 134.0 87.007797 193.0 94.980003 158.0 95.049301 119.0 96.968498 87.0 97.028198 264.0 99.007896 110.0 99.044197 143.0 101.023399 112.0 107.049103 170.0 109.028297 223.0 111.007896 167.0 111.044197 201.0 113.023102 149.0 115.920097 101.0 116.927498 185.0 121.0644 138.0 123.043999 165.0 125.059998 98.0 127.038902 101.0 137.059998 189.0 139.038696 89.0 139.076904 97.0 149.059998 118.0 153.054398 140.0 157.064804 94.0 165.055099 146.0 179.070602 112.0 187.076004 101.0 193.087204 93.0 225.721298 172.0 231.101303 109.0 257.119385 101.0 297.117706 88.0 309.148987 110.0 359.191895 97.0 459.209106 118.0 535.208618 135.0 579.208374 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352321 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-sorbosonic acid (delta mass: 63.0239 Da; putative annotation: N/A; putative formula: C3HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352321 SCANS=30782 51.153999 49.0 54.9758 47.0 59.0126 999.0 59.2299 51.0 60.246201 55.0 61.9869 64.0 63.066101 55.0 70.2705 58.0 71.012398 97.0 75.007698 68.0 78.852501 54.0 79.9561 88.0 83.012199 85.0 89.022903 198.0 100.039001 548.0 101.023003 303.0 115.002403 96.0 116.005798 124.0 119.033699 424.0 128.969894 70.0 129.042007 72.0 142.050598 84.0 149.228806 62.0 154.010803 132.0 166.016907 213.0 175.023102 89.0 176.026993 374.0 178.021301 64.0 196.053101 116.0 201.512894 65.0 202.053497 60.0 255.985504 98.0 256.059601 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352322 PEPMASS=856.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.658 Da; putative annotation: N/A; putative formula: C46H83N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:6621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352322 SCANS=30783 78.958099 10.0 83.013199 50.0 85.028702 89.0 86.031998 14.0 87.008003 60.0 89.023598 999.0 89.028099 19.0 90.027 129.0 91.027802 45.0 95.013 52.0 96.016403 13.0 97.028397 12.0 101.023499 843.0 102.027 137.0 103.027702 43.0 113.023598 433.0 114.027 80.0 115.028198 19.0 119.034203 222.0 120.037598 41.0 121.038498 16.0 125.0233 15.0 131.034302 57.0 132.037399 11.0 143.034103 82.0 144.037094 15.0 149.044998 28.0 161.044998 91.0 162.047897 18.0 168.042404 28.0 179.055206 45.0 180.058197 10.0 237.221298 14.0 238.224503 13.0 264.239685 14.0 365.342804 26.0 366.34549 41.0 367.349396 22.0 390.372498 24.0 391.376801 36.0 392.381287 22.0 406.366302 10.0 407.368011 11.0 616.590088 10.0 618.604187 11.0 646.612427 20.0 647.613892 39.0 648.620972 117.0 797.656372 30.0 810.660217 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352323 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 33.062 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_C1:scan:947 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352323 SCANS=30784 50.060101 124.0 53.410999 116.0 55.101398 106.0 56.419701 113.0 57.033901 119.0 59.0131 999.0 60.169201 114.0 70.570999 128.0 71.013397 604.0 75.008499 159.0 85.007797 181.0 85.028999 375.0 89.0243 989.0 89.286598 125.0 91.920898 188.0 96.378304 129.0 97.029701 225.0 101.024399 415.0 111.081398 245.0 113.024597 370.0 115.039803 147.0 119.035004 314.0 125.061096 163.0 125.097 321.0 129.056 182.0 137.024399 148.0 173.082001 226.0 187.098099 287.0 289.087311 130.0 293.156799 146.0 328.162598 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352324 PEPMASS=583.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 90.0334 Da; putative annotation: N/A; putative formula: C4H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096897_n:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352324 SCANS=30785 59.012402 135.0 62.9566 46.0 63.327702 45.0 63.6301 44.0 71.012398 112.0 71.412102 47.0 85.028297 49.0 89.023003 165.0 107.624802 61.0 121.028503 115.0 124.381302 52.0 128.030396 65.0 138.031296 83.0 167.070496 107.0 174.955597 153.0 175.797104 60.0 181.050598 131.0 195.065994 202.0 197.0457 136.0 197.082306 90.0 313.128815 277.0 389.160492 69.0 391.140411 127.0 406.165497 134.0 421.187805 999.0 499.388306 63.0 515.270081 114.0 583.249329 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352325 PEPMASS=281.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroglucinocarboxaldehyde (delta mass: 128.0107 Da; putative annotation: N/A; putative formula: C5H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352325 SCANS=30786 58.005299 30.0 59.013302 102.0 61.231701 11.0 67.018097 15.0 71.013298 97.0 72.992699 35.0 73.776199 11.0 83.013496 195.0 89.0242 77.0 91.018799 15.0 93.034401 18.0 95.013901 58.0 99.008698 214.0 104.073402 11.0 109.029503 912.0 111.008698 108.0 117.019302 22.0 121.029602 15.0 123.008698 149.0 124.016701 228.0 127.089104 11.0 128.365906 11.0 133.029495 127.0 135.008606 15.0 137.024506 70.0 139.003494 30.0 141.001404 32.0 147.045303 28.0 148.016602 25.0 149.024307 49.0 152.011505 23.0 153.019302 174.0 163.040497 27.0 165.019806 23.0 177.019196 17.0 181.014297 408.0 193.015701 14.0 207.029694 16.0 219.029099 24.0 221.008606 37.0 235.024399 150.0 253.035202 45.0 263.019409 48.0 281.030304 999.0 281.247101 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352326 PEPMASS=1213.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 1005.5856 Da; putative annotation: N/A; putative formula: C47H79N11O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048272TP24_3Lneg_P2A9_01_14357:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352326 SCANS=30787 112.986298 144.0 316.941986 67.0 420.820007 59.0 523.429504 45.0 528.285828 53.0 529.231384 40.0 529.282715 87.0 532.786316 62.0 537.836426 64.0 584.333374 48.0 625.292114 40.0 627.768799 65.0 652.813721 48.0 670.783813 70.0 672.368591 40.0 741.3797 40.0 802.774292 106.0 808.835205 50.0 839.419678 62.0 869.457886 54.0 883.45282 53.0 935.254395 45.0 996.801697 44.0 1002.812195 61.0 1004.575928 56.0 1010.549683 54.0 1027.540649 68.0 1064.618042 48.0 1071.221802 62.0 1078.46106 44.0 1079.26062 68.0 1079.713257 54.0 1081.234863 84.0 1123.484131 54.0 1123.68689 54.0 1144.625122 53.0 1145.084961 61.0 1167.611328 999.0 1167.672607 70.0 1168.182617 54.0 1168.615845 606.0 1168.7323 56.0 1169.527466 44.0 1169.619629 207.0 1169.848267 44.0 1170.732788 39.0 1171.204712 42.0 1171.689209 47.0 1212.573242 40.0 1213.609741 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352327 PEPMASS=759.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 582.3045 Da; putative annotation: N/A; putative formula: C30H46O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F4_neg:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352327 SCANS=30788 54.321999 68.0 57.0336 255.0 59.012798 184.0 68.994797 147.0 69.033699 162.0 71.012604 357.0 71.127701 63.0 72.992104 293.0 73.028503 355.0 75.007698 86.0 83.049202 338.0 85.028397 349.0 87.007599 443.0 90.6036 68.0 95.013 96.0 95.049301 121.0 97.028397 135.0 99.007797 999.0 99.044098 181.0 101.022903 78.0 109.064697 111.0 111.0075 173.0 111.044296 122.0 112.984497 295.0 113.023499 341.0 121.028702 168.0 121.064697 85.0 123.008102 96.0 123.080399 109.0 125.060997 77.0 139.076202 89.0 141.018295 578.0 147.079407 74.0 149.059494 93.0 149.097107 82.0 150.764603 72.0 159.029099 186.0 161.060104 88.0 163.039093 114.0 177.054703 99.0 189.703796 78.0 191.071793 71.0 193.086304 93.0 219.025299 340.0 284.688385 67.0 303.289093 131.0 316.5578 90.0 441.064392 72.0 649.807617 80.0 736.190186 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352328 PEPMASS=349.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 186.0529 Da; putative annotation: N/A; putative formula: C8H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352328 SCANS=30789 56.717602 77.0 57.033501 111.0 58.028599 78.0 59.012901 337.0 71.012802 290.0 72.992104 264.0 73.028397 265.0 75.008102 185.0 81.033302 87.0 83.0494 86.0 85.028503 277.0 87.007896 213.0 87.0439 149.0 97.028297 108.0 99.008202 109.0 99.044197 128.0 101.023399 170.0 110.060303 89.0 111.0439 258.0 113.023499 217.0 115.039299 349.0 115.919502 106.0 123.0438 149.0 125.0597 120.0 127.038696 95.0 129.054901 135.0 131.0336 191.0 137.059799 107.0 138.054993 97.0 145.050705 117.0 149.059799 104.0 151.074707 111.0 153.055099 106.0 160.841293 509.0 212.741196 80.0 216.356796 87.0 218.117996 83.0 223.159897 157.0 223.185303 172.0 225.581299 91.0 245.098694 89.0 264.329193 91.0 287.104706 163.0 305.114105 361.0 313.1315 138.0 331.098114 187.0 349.101288 999.0 349.1474 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352329 PEPMASS=255.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 46.1511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081892:OMICS_EHUH002_Mock_24hr_1_lipid_046__NEG_24Oct16_Lola-WCSH8005:scan:4273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352329 SCANS=30790 57.1077 43.0 111.167 47.0 112.3535 95.0 117.306801 42.0 153.307007 85.0 167.077896 38.0 169.221298 32.0 171.230194 40.0 172.182693 109.0 173.058105 635.0 184.202301 68.0 187.288406 51.0 193.054306 31.0 195.121704 307.0 197.227097 416.0 209.0867 57.0 211.227905 999.0 213.230499 53.0 237.210007 355.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352330 PEPMASS=455.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 262.1208 Da; putative annotation: 2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one; putative formula: C15H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352330 SCANS=30791 59.013 366.0 69.033997 133.0 71.012901 279.0 71.049301 151.0 72.992203 711.0 73.028503 999.0 75.007797 379.0 81.0336 155.0 83.012802 137.0 85.028503 319.0 87.008003 340.0 87.044403 235.0 95.049202 175.0 97.028503 334.0 99.008003 191.0 99.044502 224.0 101.023499 137.0 107.0494 157.0 109.028603 208.0 109.065002 210.0 111.044296 199.0 113.023697 174.0 113.059799 165.0 121.065498 136.0 123.044601 219.0 125.060204 194.0 127.039299 182.0 137.060196 286.0 139.039093 147.0 145.065704 140.0 149.060501 238.0 153.055496 177.0 163.075607 136.0 165.055099 185.0 179.071106 190.0 203.106903 170.0 221.942093 404.0 227.106903 132.0 231.1035 217.0 237.112 132.0 243.103195 180.0 247.100494 133.0 259.135315 171.0 261.114014 151.0 275.129303 176.0 287.094513 139.0 319.119293 166.0 379.176788 139.0 455.154602 372.0 455.195404 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352331 PEPMASS=280.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 119.0604 Da; putative annotation: N/A; putative formula: C5H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352331 SCANS=30792 57.033401 109.0 57.473499 124.0 59.012798 408.0 60.345402 107.0 61.541401 102.0 62.8577 106.0 71.012703 377.0 72.992104 200.0 73.028503 269.0 74.023697 104.0 74.465401 129.0 77.488503 104.0 78.957802 147.0 80.964104 258.0 81.033501 233.0 82.509003 119.0 85.028503 349.0 87.007698 879.0 89.023399 305.0 96.959099 351.0 97.028297 225.0 99.007599 155.0 99.044197 115.0 100.039398 999.0 101.023399 191.0 109.028603 107.0 111.007896 140.0 112.039497 265.0 113.023399 293.0 115.002296 135.0 116.353401 108.0 125.023399 137.0 125.429901 107.0 129.018494 265.0 136.039597 202.0 141.055298 109.0 143.033905 149.0 155.034607 114.0 168.066193 147.0 193.097794 166.0 202.071793 104.0 212.429993 127.0 212.439407 111.0 212.929306 126.0 234.098099 780.0 235.040298 109.0 278.375702 108.0 279.031006 238.0 279.071991 259.0 279.109314 909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352332 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 70.0303 Da; putative annotation: N/A; putative formula: CH2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC02_neg-rf:scan:2406 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352332 SCANS=30793 41.9972 119.0 59.0121 119.0 61.985199 119.0 62.610802 102.0 68.991997 102.0 71.008499 119.0 72.990402 102.0 83.049004 119.0 84.000801 102.0 85.0616 102.0 86.040398 102.0 87.039299 119.0 88.036003 102.0 89.023804 102.0 93.017799 119.0 94.990898 102.0 97.073196 102.0 99.0019 102.0 101.020103 102.0 106.037598 119.0 107.048698 119.0 108.0485 102.0 113.015701 102.0 117.055298 238.0 119.014297 119.0 122.0383 102.0 130.9953 119.0 143.042694 102.0 150.029297 119.0 153.067307 119.0 155.101501 238.0 171.040695 119.0 178.029007 102.0 181.047607 102.0 185.061493 119.0 195.064194 119.0 198.072998 357.0 211.070801 999.0 211.299606 102.0 212.074493 102.0 212.424698 119.0 213.082703 900.0 214.045898 102.0 215.126801 102.0 219.173492 102.0 221.127304 102.0 225.118103 102.0 230.075104 102.0 237.139801 102.0 257.141693 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352333 PEPMASS=567.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 134.0363 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352333 SCANS=30794 59.012402 16.0 61.986698 28.0 65.338097 12.0 72.9916 58.0 88.986504 29.0 101.023201 12.0 109.028 34.0 113.023003 13.0 116.9272 11.0 121.028099 17.0 123.043602 90.0 133.028198 132.0 134.035797 33.0 135.0439 705.0 135.054504 24.0 136.014999 15.0 136.047195 33.0 137.0233 49.0 139.0383 12.0 149.0233 46.0 150.030701 29.0 151.038605 46.0 159.044006 13.0 161.023193 999.0 161.037003 18.0 162.026505 51.0 163.038895 36.0 166.026199 18.0 175.038406 11.0 177.017807 19.0 178.025696 21.0 179.033997 465.0 179.049896 13.0 180.037506 29.0 181.049805 20.0 191.034103 18.0 193.050201 56.0 197.0448 43.0 198.048294 10.0 211.060196 62.0 226.0495 14.0 255.089905 12.0 267.065186 27.0 277.127594 14.0 283.06131 37.0 311.055389 20.0 373.092499 86.0 403.045807 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352334 PEPMASS=870.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 709.6238 Da; putative annotation: N/A; putative formula: C44H79N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352334 SCANS=30795 71.012802 611.0 72.992104 11.0 73.028503 17.0 83.012901 21.0 85.028503 40.0 87.007896 29.0 88.039597 17.0 89.023499 999.0 95.013 30.0 101.023598 666.0 113.023697 303.0 119.034401 246.0 131.034393 49.0 143.034607 55.0 149.045303 27.0 161.045303 43.0 179.056198 51.0 239.237793 34.0 278.248291 28.0 280.264313 93.0 290.248901 11.0 308.259491 34.0 335.331207 73.0 363.325897 16.0 365.34201 27.0 381.337006 52.0 406.368713 96.0 408.384705 12.0 616.607483 13.0 644.600281 479.0 662.611328 103.0 824.665222 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352335 PEPMASS=389.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 48.0727 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Pre:scan:10532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352335 SCANS=30796 52.326599 63.0 54.577099 61.0 57.920799 60.0 58.796001 70.0 60.009899 60.0 60.061798 64.0 60.109501 61.0 60.983398 72.0 62.214298 77.0 67.493698 56.0 67.938004 78.0 71.013199 106.0 71.055702 75.0 91.914398 108.0 101.0242 103.0 113.024399 387.0 114.3787 69.0 135.045197 251.0 146.048401 71.0 146.057602 69.0 146.961395 78.0 159.045395 112.0 161.0242 114.0 161.060898 218.0 165.128098 437.0 165.8405 75.0 174.955902 120.0 182.029404 88.0 182.449493 82.0 183.138702 584.0 187.0401 390.0 191.071396 446.0 192.850403 73.0 197.154495 125.0 207.138901 86.0 208.244598 76.0 209.118195 76.0 216.440094 83.0 227.128799 999.0 228.132706 137.0 239.583694 76.0 251.128906 276.0 269.139008 90.0 275.22171 91.0 275.831085 87.0 323.091705 114.0 345.074799 126.0 389.160889 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352336 PEPMASS=627.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 286.1584 Da; putative annotation: N/A; putative formula: C19H18N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352336 SCANS=30797 57.033699 99.0 59.013 216.0 68.994904 85.0 71.012802 123.0 72.992104 131.0 73.028702 276.0 75.008003 156.0 80.145798 73.0 80.915901 110.0 83.012604 95.0 84.248199 96.0 85.028702 209.0 87.008202 135.0 97.028801 218.0 99.008102 103.0 99.043999 124.0 101.023804 89.0 111.044998 115.0 112.984901 145.0 116.927498 267.0 123.0448 190.0 125.060699 112.0 126.904198 151.0 127.039803 107.0 151.075806 88.0 155.070297 89.0 160.842194 249.0 162.838806 128.0 218.371307 999.0 271.094086 84.0 303.092712 86.0 303.157288 178.0 581.257385 90.0 584.30719 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352337 PEPMASS=244.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 99.032 Da; putative annotation: N/A; putative formula: C4H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352337 SCANS=30798 58.028599 62.0 70.028503 19.0 72.007797 20.0 73.039398 72.0 74.023499 188.0 84.007896 36.0 84.044403 15.0 86.023598 44.0 87.0075 46.0 87.055199 228.0 88.039101 999.0 96.007797 28.0 97.039597 16.0 98.023697 45.0 98.059998 24.0 99.055199 20.0 101.034401 50.0 101.070801 127.0 102.0186 18.0 110.023499 132.0 111.055496 24.0 113.0345 35.0 114.0186 34.0 115.050102 12.0 115.086502 260.0 116.034401 16.0 116.070396 36.0 124.0392 27.0 127.050102 73.0 128.034195 23.0 129.065903 18.0 129.101898 31.0 130.086197 61.0 139.087204 24.0 141.065796 37.0 141.102295 41.0 143.117905 47.0 145.060898 47.0 154.061707 20.0 155.045395 111.0 155.082108 20.0 156.065903 18.0 158.092499 98.0 159.076599 300.0 169.097305 85.0 172.108398 158.0 200.139801 135.0 201.087906 21.0 244.094803 103.0 244.130203 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352338 PEPMASS=223.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352338 SCANS=30799 91.798798 18.0 101.037903 10.0 103.053802 11.0 109.028297 29.0 119.048897 83.0 129.033295 214.0 130.041794 26.0 135.007401 24.0 145.028397 29.0 146.035995 26.0 147.0439 999.0 148.047195 14.0 149.022995 11.0 177.018906 14.0 191.033905 128.0 208.037292 31.0 223.060593 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352339 PEPMASS=213.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phloroacetophenone (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352339 SCANS=30800 70.028297 49.0 71.012398 60.0 73.028198 13.0 79.053703 17.0 81.033096 108.0 82.028503 16.0 83.012497 48.0 83.048798 24.0 84.020103 35.0 85.028 189.0 85.0644 24.0 87.007301 360.0 93.033096 221.0 95.012703 22.0 95.048798 339.0 97.028099 134.0 97.0644 54.0 98.0233 720.0 99.043404 13.0 105.033302 18.0 107.048897 136.0 108.020302 76.0 109.028 101.0 111.007301 17.0 111.0438 87.0 113.0233 42.0 113.059502 70.0 121.028198 54.0 123.0438 999.0 125.023201 97.0 125.059502 77.0 125.095901 14.0 127.039101 13.0 129.018204 55.0 133.028503 16.0 137.023407 13.0 139.038803 23.0 141.054398 50.0 141.101898 14.0 151.039001 385.0 151.0755 22.0 151.086594 17.0 167.033905 55.0 169.049698 51.0 169.085602 23.0 169.097504 14.0 195.029205 103.0 197.998703 59.0 213.039902 161.0 213.076401 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352340 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 304.1331 Da; putative annotation: N/A; putative formula: C18H16N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:3765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352340 SCANS=30801 57.0336 280.0 59.012798 873.0 66.685303 152.0 67.549301 185.0 71.012802 221.0 72.992104 324.0 73.028503 999.0 75.007797 217.0 78.917801 214.0 78.958 182.0 80.916 161.0 80.964104 261.0 83.049301 207.0 85.028702 240.0 87.007797 362.0 87.0438 158.0 97.028603 276.0 97.064697 173.0 99.007698 332.0 101.023598 246.0 109.065201 158.0 111.044403 235.0 113.023598 264.0 115.0392 183.0 121.065002 262.0 123.044197 155.0 123.080803 155.0 126.904503 175.0 133.065201 152.0 135.081406 174.0 139.039902 172.0 139.075806 194.0 151.039307 182.0 151.988297 179.0 153.090897 185.0 157.050201 155.0 167.070694 194.0 209.691406 202.0 209.710007 207.0 209.720703 336.0 209.730499 267.0 219.102707 177.0 303.12561 157.0 303.509003 184.0 391.175812 230.0 423.204407 226.0 466.217712 293.0 467.158203 191.0 467.192505 891.0 467.229309 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352341 PEPMASS=579.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 400.0803 Da; putative annotation: N/A; putative formula: C21H20O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060111:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352341 SCANS=30802 369.060608 134.0 370.064301 18.0 399.071289 185.0 400.074707 27.0 429.081696 52.0 441.082397 15.0 453.082886 17.0 459.092499 180.0 460.0961 25.0 471.092712 79.0 472.096313 12.0 489.102997 999.0 490.106506 154.0 501.103394 25.0 519.113586 160.0 520.117126 27.0 525.908386 25.0 525.959229 29.0 526.034119 17.0 543.114014 15.0 561.124084 130.0 562.127075 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352342 PEPMASS=306.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 81.0571 Da; putative annotation: N/A; putative formula: C5H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:3628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352342 SCANS=30803 50.214401 76.0 65.013199 248.0 66.0084 478.0 78.362 65.0 82.039597 190.0 90.008301 111.0 92.023903 85.0 106.040001 999.0 107.035004 209.0 107.042603 79.0 120.054802 88.0 131.035004 87.0 133.050705 136.0 136.584198 81.0 143.034302 82.0 172.062103 153.0 181.0522 87.0 186.077103 166.0 196.062805 118.0 198.079193 94.0 199.506393 77.0 210.079102 108.0 211.074493 84.0 213.089005 131.0 225.090897 78.0 233.985001 76.0 237.0914 161.0 249.580795 79.0 264.10199 143.0 264.127991 82.0 266.988007 151.0 279.111694 232.0 306.128693 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352343 PEPMASS=306.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 127.0641 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352343 SCANS=30804 51.350399 22.0 59.012501 999.0 60.1045 29.0 61.577599 22.0 63.8596 24.0 71.012497 64.0 71.979797 24.0 73.028198 36.0 79.955902 209.0 80.963699 94.0 85.027802 46.0 85.554802 24.0 96.374496 26.0 101.023201 48.0 106.979401 154.0 113.0233 61.0 124.006104 188.0 152.083603 27.0 161.044601 96.0 215.669098 28.0 275.363495 31.0 276.036011 26.0 306.101807 443.0 306.138489 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352344 PEPMASS=837.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 676.3154 Da; putative annotation: N/A; putative formula: C26H40N14O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096861_n:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352344 SCANS=30805 55.0173 65.0 65.073997 56.0 69.695 63.0 71.012199 135.0 72.910797 65.0 73.027802 126.0 75.007103 97.0 79.016998 94.0 80.9636 102.0 83.012199 191.0 85.027802 255.0 85.999397 69.0 89.047897 52.0 89.296204 65.0 95.012299 71.0 99.007202 332.0 101.022797 132.0 105.679398 53.0 113.023003 999.0 114.0308 84.0 115.038597 129.0 125.022903 89.0 133.235703 65.0 135.195206 66.0 142.025604 101.0 143.033401 176.0 157.0495 197.0 162.660202 59.0 175.060196 88.0 260.907806 66.0 288.448792 81.0 523.237183 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352345 PEPMASS=883.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.1183 Da; putative annotation: N/A; putative formula: C32H28N6O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:6761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352345 SCANS=30806 85.028503 58.0 87.007797 41.0 89.023598 999.0 95.012604 37.0 101.023499 854.0 113.023598 385.0 119.033897 206.0 131.033997 54.0 143.033997 76.0 149.044693 34.0 161.044907 105.0 172.270004 48.0 179.054504 47.0 223.869598 36.0 237.220001 45.0 305.041595 97.0 337.735901 37.0 379.889099 37.0 393.372498 60.0 418.404785 70.0 674.642822 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352346 PEPMASS=367.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 197.3292 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079542:OMICS_IM102_FM_7d_Lipid_2_059_NEG_150mm_18May15_Polaroid_14-12-16:scan:6570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352346 SCANS=30807 96.056702 475.0 113.017303 219.0 170.026703 174.0 175.983597 120.0 221.173798 286.0 281.308105 192.0 284.474915 91.0 305.356293 259.0 307.153198 494.0 309.345093 100.0 322.104095 124.0 323.384613 999.0 324.432709 453.0 349.4039 449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352347 PEPMASS=243.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 64.0034 Da; putative annotation: N/A; putative formula: C3N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14267:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352347 SCANS=30808 15.6852 25.0 34.9687 323.0 41.997898 195.0 55.018299 170.0 59.013599 210.0 76.018997 133.0 77.667999 170.0 85.134804 158.0 90.009499 118.0 91.041 130.0 101.024498 295.0 108.849197 45.0 110.044403 135.0 110.205902 48.0 110.9534 25.0 111.028 80.0 113.026001 163.0 114.937599 185.0 115.022202 25.0 119.034897 273.0 140.037201 243.0 140.881393 65.0 149.045807 63.0 153.030899 999.0 153.054596 125.0 153.390396 50.0 153.611099 63.0 153.6698 60.0 154.035904 90.0 154.893402 25.0 155.144608 95.0 158.485107 25.0 160.434906 28.0 161.048203 140.0 162.763504 25.0 168.066605 95.0 169.050003 103.0 176.043198 70.0 183.844894 28.0 184.035202 90.0 196.1147 78.0 197.047607 120.0 200.046494 120.0 205.893906 53.0 211.080704 80.0 213.947403 25.0 214.569397 58.0 216.963501 123.0 229.062698 95.0 235.149902 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352348 PEPMASS=837.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 658.6003 Da; putative annotation: N/A; putative formula: C36H79N6O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SFG-WM_n:scan:6775 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352348 SCANS=30809 83.012802 54.0 85.028603 93.0 85.222801 11.0 87.008202 72.0 89.023499 999.0 89.028801 14.0 89.029999 28.0 90.026703 51.0 95.012802 61.0 99.007401 21.0 101.023499 908.0 101.0299 14.0 101.034599 16.0 102.026703 70.0 108.979202 11.0 111.159103 11.0 113.023499 421.0 114.027 56.0 119.033997 209.0 128.100906 12.0 131.033905 48.0 143.033905 75.0 149.044693 25.0 161.045502 64.0 179.055206 14.0 237.222 20.0 263.238495 27.0 263.428894 14.0 264.241791 20.0 280.265686 13.0 305.033386 25.0 375.36731 17.0 376.367615 17.0 392.388397 15.0 393.377686 52.0 394.377411 54.0 418.406189 63.0 419.407501 64.0 434.401398 23.0 435.403992 19.0 570.10437 14.0 627.621582 18.0 645.63678 18.0 675.647583 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352349 PEPMASS=693.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 514.2414 Da; putative annotation: N/A; putative formula: C25H38O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-1-433-4-S_IR02__065:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352349 SCANS=30810 57.0331 109.0 59.012402 102.0 71.012299 126.0 72.991501 15.0 73.027702 14.0 83.012299 14.0 85.028 35.0 87.007202 12.0 89.022903 116.0 99.043701 115.0 101.022903 145.0 113.023003 99.0 119.033096 48.0 125.022903 74.0 143.033997 16.0 161.044098 32.0 179.054901 22.0 387.2034 14.0 531.245178 114.0 549.255615 261.0 591.267517 59.0 631.29718 15.0 693.297913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352350 PEPMASS=397.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 204.151 Da; putative annotation: N/A; putative formula: C14H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_NOV_07357_neg:scan:4716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352350 SCANS=30811 57.0341 133.0 59.013401 293.0 71.013603 94.0 72.992897 222.0 73.029297 120.0 78.918701 121.0 80.916702 127.0 80.964996 122.0 83.050102 121.0 85.029404 125.0 87.008698 253.0 87.044998 140.0 96.960197 107.0 99.045197 123.0 101.024498 92.0 111.044998 141.0 113.024498 106.0 113.060898 106.0 115.0401 129.0 125.060799 98.0 139.076706 96.0 205.123306 92.0 221.118103 92.0 221.154999 92.0 247.134003 94.0 247.169998 212.0 265.12381 87.0 265.144501 116.0 265.180603 130.0 273.186096 90.0 285.077515 89.0 291.160095 252.0 291.196991 132.0 309.114502 143.0 309.150391 107.0 309.170593 271.0 309.207794 93.0 317.139496 130.0 335.148285 187.0 335.186005 301.0 353.139801 168.0 353.158508 384.0 353.196014 437.0 379.140991 100.0 379.176605 228.0 397.099304 115.0 397.13031 274.0 397.151703 383.0 397.187195 999.0 397.226105 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352351 PEPMASS=930.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 749.4378 Da; putative annotation: N/A; putative formula: C42H55N9O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_15RF40779_NEG:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352351 SCANS=30812 67.8367 38.0 67.840698 98.0 71.012497 117.0 73.028503 27.0 85.028198 32.0 89.023003 162.0 101.0233 152.0 103.038696 36.0 113.023102 73.0 119.033897 61.0 121.2285 21.0 130.638596 22.0 131.033707 26.0 143.0345 59.0 161.044403 49.0 163.060501 126.0 170.428299 22.0 179.055298 37.0 205.071594 59.0 247.083298 28.0 295.171112 23.0 384.215912 25.0 738.447021 160.0 801.8078 23.0 884.501099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352352 PEPMASS=1107.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 604.3973 Da; putative annotation: N/A; putative formula: C35H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_GA6_01_8454:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352352 SCANS=30813 71.015198 38.0 85.029404 55.0 89.024696 187.0 97.033203 20.0 99.0084 33.0 101.0242 228.0 102.028397 15.0 112.019997 29.0 113.025002 176.0 114.029701 32.0 119.034103 136.0 131.035004 208.0 143.032104 28.0 149.044907 79.0 159.031494 27.0 161.044006 219.0 162.058395 14.0 179.056396 97.0 191.0569 41.0 205.030594 15.0 221.064407 53.0 233.065399 22.0 247.086594 24.0 275.076813 180.0 276.077911 13.0 439.323212 18.0 471.344086 42.0 472.361908 17.0 473.361786 16.0 567.368591 15.0 603.387817 148.0 604.390076 68.0 605.410828 70.0 606.39917 23.0 649.395874 13.0 765.442383 73.0 766.444519 74.0 767.460815 90.0 768.461609 15.0 897.499207 13.0 909.497681 16.0 927.497314 224.0 928.503113 100.0 929.509399 219.0 930.520325 30.0 1059.536865 828.0 1060.541504 493.0 1061.548706 999.0 1062.552979 267.0 1063.555542 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352353 PEPMASS=359.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-[(2-Naphthyloxy)methyl]benzoic acid (delta mass: 82.0846 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ137_neg_1:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352353 SCANS=30814 59.012798 30.0 80.964104 12.0 85.028397 12.0 99.007797 47.0 99.080597 96.0 101.059799 172.0 113.0233 24.0 115.0755 999.0 123.080704 16.0 126.904404 13.0 129.054794 111.0 131.034103 114.0 131.070404 87.0 137.096405 164.0 139.112106 10.0 151.112 59.0 155.106995 112.0 159.065399 11.0 167.107407 27.0 181.0867 13.0 197.154297 21.0 199.097 225.0 211.097107 14.0 221.235794 15.0 225.148605 25.0 225.1866 15.0 227.129303 17.0 235.170303 254.0 253.183304 29.0 271.171387 34.0 279.160492 40.0 297.171387 49.0 315.123413 10.0 315.160797 44.0 315.197693 19.0 341.161987 31.0 359.173187 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352354 PEPMASS=383.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 46.0813 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:38_EPA_ester_V70_F3_phosphite:scan:6542 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352354 SCANS=30815 55.507 106.0 56.010101 122.0 56.318199 133.0 63.078201 113.0 84.938698 181.0 99.925598 222.0 100.933296 245.0 114.8228 131.0 116.928299 999.0 132.742996 112.0 145.160095 126.0 148.391998 132.0 173.468597 180.0 186.716095 123.0 211.003601 132.0 224.402405 131.0 226.2565 125.0 232.526001 116.0 254.114197 121.0 287.604401 118.0 358.901703 121.0 383.190399 787.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352355 PEPMASS=641.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 447.3191 Da; putative annotation: N/A; putative formula: C23H45NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352355 SCANS=30816 55.018101 10.0 57.033699 15.0 59.0131 270.0 59.016102 10.0 71.0131 182.0 72.0448 14.0 72.9925 12.0 73.0289 35.0 83.013298 15.0 84.021004 12.0 85.028999 114.0 89.023903 108.0 97.029198 10.0 98.060799 14.0 101.024101 52.0 109.029602 27.0 114.055901 14.0 140.071503 48.0 143.107498 354.0 156.139099 395.0 180.139999 16.0 194.103195 183.0 194.119904 11.0 198.150497 21.0 210.150299 11.0 242.1763 59.0 302.197815 57.0 320.168488 17.0 320.207794 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352356 PEPMASS=862.664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 701.6187 Da; putative annotation: N/A; putative formula: C42H79N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352356 SCANS=30817 61.987301 48.0 71.012802 555.0 73.344101 15.0 78.958099 10.0 85.028397 40.0 87.007896 32.0 89.023499 901.0 89.041901 28.0 95.012901 26.0 101.023598 573.0 113.023697 248.0 119.034401 255.0 131.034393 18.0 143.034805 66.0 149.045807 30.0 152.996201 16.0 161.045303 32.0 179.055893 58.0 281.247894 29.0 283.265289 12.0 309.31601 76.0 311.295288 11.0 331.264709 110.0 351.325104 15.0 355.321899 93.0 380.351288 28.0 410.363586 999.0 636.602478 12.0 654.604004 52.0 816.656616 39.0 862.616394 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352357 PEPMASS=227.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 52.0316 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_01-01:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352357 SCANS=30818 52.907398 52.0 53.451199 56.0 59.012901 80.0 59.935902 55.0 60.101002 55.0 62.769501 58.0 64.483002 51.0 66.111801 52.0 69.029404 53.0 69.033897 78.0 69.067802 70.0 72.992401 283.0 76.819702 64.0 78.958504 294.0 92.927299 58.0 95.049896 106.0 96.352699 70.0 96.969398 86.0 97.029503 74.0 102.350403 56.0 109.065804 142.0 109.418701 65.0 111.044899 109.0 113.0243 277.0 114.056198 118.0 114.447304 60.0 123.081802 81.0 125.0242 68.0 130.983704 247.0 136.932404 113.0 137.060806 999.0 138.965195 100.0 139.076797 131.0 141.091995 63.0 143.002502 64.0 158.978699 253.0 160.1409 67.0 164.927094 320.0 165.055801 102.0 165.092407 84.0 180.922302 212.0 181.050797 119.0 182.938293 85.0 182.954193 119.0 183.066299 474.0 184.043396 123.0 200.422501 62.0 202.756607 66.0 227.056107 519.0 227.092499 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352358 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 68.0629 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_15-01:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352358 SCANS=30819 51.4916 33.0 57.033901 64.0 59.011902 67.0 59.013302 999.0 59.956902 28.0 59.995098 32.0 61.7192 41.0 62.654099 32.0 69.865196 34.0 73.028999 151.0 74.130699 38.0 78.360497 33.0 79.956902 42.0 83.3022 36.0 85.029198 60.0 85.065399 40.0 87.044899 119.0 92.388397 35.0 111.045403 94.0 113.097298 78.0 115.040298 60.0 115.931999 69.0 123.045403 66.0 130.087402 64.0 133.014404 51.0 139.076401 40.0 139.113098 160.0 141.092407 134.0 143.071701 91.0 151.207596 42.0 157.087204 682.0 157.123505 62.0 158.090393 93.0 169.017105 40.0 169.220398 34.0 171.1026 73.0 183.102493 56.0 194.309402 44.0 201.077301 113.0 201.113297 581.0 201.123901 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352359 PEPMASS=497.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 140.0638 Da; putative annotation: N/A; putative formula: C11H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352359 SCANS=30820 57.0336 176.0 59.012901 774.0 69.0336 264.0 71.012802 489.0 72.991997 784.0 73.028603 762.0 75.007797 544.0 78.917999 199.0 80.915604 256.0 83.0131 191.0 85.028198 416.0 87.007698 469.0 89.023102 208.0 97.028603 318.0 99.007896 302.0 99.043999 334.0 101.023399 491.0 107.049202 165.0 109.028297 200.0 109.0644 182.0 110.024002 187.0 113.023499 240.0 113.059898 242.0 115.039299 268.0 116.927803 266.0 121.065102 160.0 123.044098 409.0 125.023399 292.0 125.060204 274.0 127.039001 210.0 129.018494 166.0 135.044601 213.0 137.059296 347.0 139.039398 335.0 149.059906 201.0 149.095505 167.0 153.054398 183.0 157.065002 163.0 160.841293 259.0 161.060699 183.0 163.075394 254.0 175.075699 261.0 179.071106 182.0 187.076096 183.0 189.091507 188.0 201.091995 174.0 219.925293 999.0 303.163788 162.0 419.135712 195.0 497.192505 768.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352360 PEPMASS=579.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 368.087 Da; putative annotation: N/A; putative formula: C16H12N6O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096815_n:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352360 SCANS=30821 55.036701 95.0 59.012402 641.0 61.4244 111.0 62.215698 92.0 71.012398 413.0 74.5821 96.0 74.753304 89.0 85.027901 142.0 87.007301 999.0 89.023003 620.0 92.750397 104.0 101.022797 334.0 109.893204 109.0 113.023598 233.0 119.033401 256.0 125.022903 154.0 138.843201 126.0 144.429993 104.0 193.063797 120.0 200.836807 104.0 269.016602 322.0 287.045593 186.0 287.113708 124.0 289.069092 125.0 428.996796 101.0 475.391693 124.0 511.185211 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352361 PEPMASS=249.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 56.0198 Da; putative annotation: N/A; putative formula: C3H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:PoolQC008_MX746106_negBA_postThackray0070:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352361 SCANS=30822 59.009499 139.0 61.985001 85.0 73.025703 170.0 73.033699 62.0 85.026802 167.0 87.004601 169.0 87.011101 101.0 101.018303 200.0 112.978699 38.0 113.0158 308.0 129.012405 62.0 143.027298 43.0 143.038193 87.0 147.024399 132.0 248.957703 57.0 248.974304 114.0 249.053604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352362 PEPMASS=605.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 276.0458 Da; putative annotation: N/A; putative formula: C14H12O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:8718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352362 SCANS=30823 51.3717 83.0 51.6553 91.0 59.487598 100.0 61.3395 110.0 68.157898 111.0 68.9953 226.0 72.443199 98.0 77.392799 96.0 87.028 103.0 90.503601 103.0 95.013802 106.0 99.4142 101.0 101.716301 97.0 112.985703 999.0 115.255302 93.0 121.029503 145.0 125.024597 112.0 130.913498 112.0 131.385605 113.0 144.3927 123.0 146.871201 102.0 152.273499 102.0 165.055801 263.0 169.014404 486.0 170.017303 144.0 179.071198 896.0 180.074707 142.0 199.053406 103.0 209.409103 115.0 233.044296 151.0 293.556885 108.0 294.69751 129.0 297.093689 109.0 329.138 143.0 349.0896 173.0 363.106415 189.0 371.733704 106.0 384.122986 126.0 441.843689 120.0 470.048187 123.0 527.536987 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352363 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C7:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352363 SCANS=30824 57.033798 96.0 59.0131 436.0 69.033798 68.0 73.028801 104.0 75.008102 999.0 77.436401 65.0 85.028801 86.0 87.008598 82.0 87.044701 283.0 99.008698 111.0 101.060699 111.0 115.039703 289.0 115.0765 180.0 125.024399 172.0 125.097397 176.0 137.023895 344.0 139.076294 66.0 139.1129 225.0 145.050598 83.0 145.087204 150.0 153.128204 119.0 155.108093 77.0 155.905594 68.0 159.103302 98.0 169.123795 77.0 171.102997 111.0 173.082199 69.0 183.102997 112.0 185.118393 147.0 187.098297 85.0 197.118698 236.0 197.774002 79.0 201.112595 354.0 204.275299 68.0 211.098495 145.0 215.128693 357.0 222.254807 69.0 225.112701 99.0 229.107697 100.0 241.110001 170.0 245.139999 238.0 246.307297 66.0 259.119385 99.0 266.374786 63.0 273.077789 264.0 285.077087 132.0 303.087891 140.0 303.144806 254.0 303.18161 242.0 303.217285 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352364 PEPMASS=201.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.0287 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D97_NEG:scan:8128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352364 SCANS=30825 53.382099 105.0 53.461201 99.0 63.2272 109.0 72.754204 106.0 77.450203 98.0 113.006798 117.0 142.003601 105.0 157.0345 453.0 159.013504 260.0 177.058594 100.0 178.885498 103.0 201.024307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352365 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 118.0783 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352365 SCANS=30826 57.033401 401.0 59.012699 391.0 71.012802 146.0 72.991898 195.0 73.028198 203.0 75.0075 124.0 83.049202 386.0 85.028297 233.0 87.007698 999.0 87.043999 83.0 95.048897 134.0 97.028397 114.0 97.064697 269.0 99.0439 196.0 101.0233 91.0 103.002899 82.0 109.064697 152.0 111.007599 107.0 111.044098 255.0 111.080399 106.0 113.023399 120.0 113.059601 113.0 115.038902 157.0 121.065201 78.0 123.044701 86.0 123.080704 139.0 125.060097 169.0 127.038803 221.0 129.054596 123.0 130.0867 97.0 135.080795 89.0 137.059799 81.0 139.0755 138.0 141.054306 88.0 143.034195 76.0 143.070297 127.0 153.054794 145.0 155.033203 79.0 160.841507 105.0 167.070297 144.0 199.098099 72.0 221.947296 124.0 235.134201 82.0 323.148499 95.0 341.121094 81.0 341.161011 113.0 385.100494 83.0 385.145691 440.0 385.190094 205.0 385.253204 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352366 PEPMASS=706.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 365.6253 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_03:scan:3677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352366 SCANS=30827 89.025597 16.0 101.021103 88.0 119.036697 143.0 161.0457 133.0 179.055603 444.0 221.068802 130.0 251.078705 55.0 263.077515 99.0 323.095001 47.0 341.103302 97.0 383.118896 68.0 434.138489 291.0 515.156372 119.0 596.189209 576.0 596.20697 64.0 626.208923 131.0 647.195923 178.0 706.37793 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352367 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 272.1417 Da; putative annotation: N/A; putative formula: C10H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301319_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_5_Neg:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352367 SCANS=30828 57.0336 370.0 59.012798 597.0 71.012802 212.0 72.991997 431.0 73.028397 274.0 75.007401 145.0 78.917702 152.0 78.958 157.0 79.9562 158.0 80.916 232.0 80.964104 343.0 83.049202 239.0 85.028503 412.0 87.007599 454.0 95.048798 171.0 96.959099 283.0 97.028297 187.0 99.043999 192.0 109.064796 168.0 111.007599 154.0 111.044296 289.0 113.0233 238.0 113.0597 148.0 115.920197 155.0 116.927696 297.0 121.065002 237.0 123.044197 203.0 123.080597 209.0 125.060097 298.0 135.080505 162.0 137.059906 234.0 139.075806 155.0 149.059692 154.0 151.076096 176.0 163.075607 241.0 165.054901 148.0 175.076096 141.0 177.0914 161.0 191.071106 141.0 217.122894 145.0 225.057602 139.0 271.169708 169.0 289.145996 144.0 315.160706 211.0 359.148285 143.0 377.199799 202.0 403.17569 231.0 421.197205 398.0 447.168488 190.0 465.179199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352368 PEPMASS=883.808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.7516 Da; putative annotation: N/A; putative formula: C47H96N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SPC-WM_n:scan:6933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352368 SCANS=30829 83.012802 34.0 85.028503 91.0 87.007896 58.0 89.023598 999.0 89.029602 32.0 90.026901 62.0 95.012604 71.0 101.016403 46.0 101.023499 794.0 102.026901 85.0 102.236099 30.0 113.023697 388.0 119.033897 209.0 131.034195 41.0 143.034302 90.0 161.0448 73.0 168.638397 32.0 179.055496 66.0 182.313004 30.0 237.223495 39.0 305.032501 56.0 381.539001 32.0 394.375885 45.0 417.011688 36.0 419.410889 56.0 518.898926 36.0 675.647583 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352369 PEPMASS=261.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 65.4385 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S055:scan:10349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352369 SCANS=30830 107.050003 57.0 108.020798 48.0 109.029503 54.0 117.034698 50.0 118.0401 20.0 131.016403 28.0 134.037292 211.0 134.623306 60.0 135.044403 913.0 136.0457 198.0 151.045807 113.0 175.0849 12.0 177.048004 25.0 178.052399 185.0 179.033905 743.0 181.048203 43.0 182.052795 33.0 255.096695 29.0 256.026886 132.0 256.125488 49.0 258.008209 177.0 258.019989 25.0 258.991608 999.0 260.001404 241.0 260.982697 64.0 261.007812 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352370 PEPMASS=810.688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 428.5525 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:13355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352370 SCANS=30831 59.0135 999.0 71.013603 562.0 89.0242 860.0 101.0243 486.0 113.024399 301.0 119.035301 371.0 121.677299 164.0 178.280502 735.0 259.826904 163.0 392.390198 253.0 440.066315 163.0 445.548401 177.0 491.997589 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352371 PEPMASS=216.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 67.936 Da; putative annotation: N/A; putative formula: C2H-2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D31_NEG:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352371 SCANS=30832 71.013199 220.0 77.067398 86.0 89.023903 792.0 93.033997 744.0 101.023804 207.0 104.720299 80.0 105.9841 80.0 113.023499 110.0 115.019798 195.0 131.037292 104.0 133.893402 85.0 137.023605 999.0 139.286697 90.0 141.364807 82.0 145.030106 248.0 155.060898 118.0 216.979706 91.0 217.050995 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352372 PEPMASS=535.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONIC ACID (delta mass: 342.0727 Da; putative annotation: Rosmarinic acid; putative formula: C18H14O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352372 SCANS=30833 59.012402 54.0 71.012497 55.0 72.991699 203.0 73.027802 11.0 75.007202 36.0 85.028099 126.0 87.007401 34.0 89.022903 31.0 95.012497 32.0 99.007401 50.0 101.022903 13.0 103.002403 23.0 109.028 19.0 113.023003 240.0 115.002098 15.0 117.017998 20.0 123.043701 43.0 128.033997 91.0 129.018005 14.0 129.037506 26.0 133.028198 60.0 134.035904 18.0 135.0439 263.0 151.038803 30.0 153.018097 17.0 153.054504 11.0 157.013199 10.0 160.015198 20.0 161.023193 999.0 162.026703 13.0 175.023605 68.0 175.0392 43.0 179.033997 272.0 179.049896 11.0 193.049393 15.0 197.044495 340.0 197.128494 16.0 198.131897 11.0 241.118896 17.0 337.056091 12.0 355.0672 19.0 359.076904 38.0 373.077209 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352373 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 146.0581 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352373 SCANS=30834 57.033501 102.0 59.012798 328.0 69.033699 132.0 71.012802 271.0 72.992104 356.0 73.028503 177.0 75.007698 299.0 81.033401 122.0 83.012901 259.0 83.049202 79.0 85.028503 395.0 87.007698 177.0 89.023598 149.0 95.0494 158.0 97.028397 771.0 99.0438 164.0 101.023399 990.0 110.060501 83.0 111.007896 125.0 111.044098 133.0 112.039703 111.0 113.023499 177.0 115.039001 95.0 122.060303 174.0 123.044403 222.0 124.039497 101.0 125.059998 76.0 136.075607 327.0 137.060303 107.0 138.055206 109.0 139.039902 122.0 141.018494 272.0 143.035095 78.0 149.023697 76.0 152.070099 113.0 175.076706 85.0 176.107407 158.0 177.076004 79.0 181.049805 114.0 190.087296 86.0 202.122696 127.0 219.113098 170.0 220.097702 140.0 222.315704 239.0 245.129395 313.0 263.102905 269.0 263.139191 356.0 289.120514 460.0 307.095795 765.0 307.131287 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352374 PEPMASS=315.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 86.9382 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_20:scan:7032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352374 SCANS=30835 172.017197 392.0 174.036102 306.0 199.0327 354.0 227.060501 340.0 228.098297 162.0 243.012207 263.0 271.048615 999.0 271.051208 189.0 271.051208 422.0 271.053802 451.0 273.126801 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352375 PEPMASS=217.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 25.9835 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352375 SCANS=30836 59.013699 498.0 83.0261 67.0 84.008904 34.0 110.023598 77.0 111.018303 485.0 113.033798 509.0 125.034302 41.0 139.050095 999.0 156.980301 92.0 173.009796 194.0 187.054306 655.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352376 PEPMASS=411.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 218.1675 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_32a_NEG:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352376 SCANS=30837 57.033501 150.0 59.012798 240.0 71.012901 153.0 71.049103 69.0 72.992104 137.0 73.028503 124.0 78.917702 74.0 79.956398 120.0 80.964104 299.0 83.049301 94.0 85.028397 89.0 87.007797 135.0 87.043999 74.0 96.959198 103.0 101.0233 69.0 111.0438 60.0 113.023201 67.0 123.080498 63.0 125.059799 62.0 135.080399 66.0 137.0961 64.0 151.075394 75.0 163.112396 65.0 165.091095 63.0 191.106598 68.0 215.090897 92.0 217.159195 109.0 233.190308 72.0 235.170105 70.0 261.149414 128.0 261.185394 103.0 277.180389 432.0 279.159698 79.0 279.196411 91.0 305.140289 67.0 305.175201 170.0 305.212311 296.0 321.171112 999.0 323.149109 93.0 323.186096 186.0 323.223511 148.0 349.1633 122.0 349.204102 550.0 367.1315 104.0 367.176086 211.0 367.215912 113.0 393.194305 958.0 411.117615 173.0 411.161804 319.0 411.20459 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352377 PEPMASS=417.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 144.0276 Da; putative annotation: N/A; putative formula: C5H9N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5516 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352377 SCANS=30838 50.140301 18.0 67.182198 19.0 79.476799 15.0 87.0774 17.0 121.791801 16.0 135.044006 66.0 149.083603 17.0 149.557602 23.0 161.023605 54.0 161.681396 16.0 179.033401 22.0 214.026794 30.0 242.0224 78.0 243.0298 155.0 252.989594 20.0 269.008392 203.0 270.016998 20.0 272.995514 42.0 290.848785 18.0 301.048401 25.0 317.045288 90.0 330.053497 30.0 345.0401 120.0 346.046906 27.0 358.048401 19.0 374.042786 667.0 401.983398 38.0 402.037903 999.0 405.242188 17.0 417.058594 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352378 PEPMASS=387.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 92.0671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352378 SCANS=30839 57.033001 28.0 59.012199 28.0 61.986801 33.0 65.038101 32.0 71.048599 54.0 81.033203 38.0 83.048798 169.0 84.019798 58.0 85.028198 79.0 85.063904 24.0 95.048302 238.0 97.064301 67.0 99.043404 23.0 109.063904 53.0 111.044098 42.0 113.0588 139.0 116.927299 14.0 121.064697 14.0 123.044502 14.0 123.080704 28.0 125.059998 35.0 125.095703 111.0 135.079895 46.0 139.075302 31.0 141.054794 32.0 151.075302 32.0 163.111694 98.0 165.128296 62.0 167.106003 15.0 171.101898 196.0 181.121094 13.0 185.116394 98.0 187.095901 30.0 191.106094 36.0 197.117996 42.0 201.112 124.0 209.118393 999.0 211.131897 104.0 215.128006 26.0 223.132004 32.0 225.111496 14.0 227.127106 15.0 235.134598 39.0 247.134506 14.0 249.147598 14.0 263.163391 14.0 265.142395 22.0 341.194214 28.0 359.207397 124.0 387.238312 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352379 PEPMASS=774.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 595.4866 Da; putative annotation: N/A; putative formula: C41H61N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:613_SPC-WM_n:scan:5220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352379 SCANS=30840 78.958199 140.0 83.012802 42.0 85.0289 48.0 87.007896 45.0 89.023697 849.0 90.027199 113.0 101.023598 775.0 102.026802 78.0 113.023697 331.0 119.033798 174.0 131.034195 69.0 140.011093 99.0 143.034393 58.0 152.995407 182.0 161.044998 97.0 168.042007 76.0 196.037994 88.0 213.359604 114.0 213.383499 64.0 231.211899 82.0 255.232193 55.0 265.2565 39.0 269.249115 157.0 275.581207 38.0 281.248688 368.0 283.265289 175.0 284.266998 58.0 285.259186 361.0 305.047699 56.0 327.232208 44.0 329.24881 999.0 400.536194 39.0 444.286102 119.0 462.300812 328.0 565.547485 50.0 566.541016 106.0 604.017029 49.0 715.568115 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352380 PEPMASS=273.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melatonin CollisionEnergy:102040 (delta mass: 41.9996 Da; putative annotation: N/A; putative formula: C2H3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:3_DEG_lignin_met:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352380 SCANS=30841 50.226799 27.0 59.012798 54.0 64.5737 28.0 66.410301 25.0 92.994797 31.0 94.923897 42.0 95.951202 118.0 96.920601 39.0 106.739098 26.0 129.091904 33.0 152.765503 28.0 159.065796 30.0 197.060196 32.0 213.022003 36.0 213.056305 29.0 213.113098 54.0 214.029907 56.0 214.063507 143.0 220.223999 136.0 229.086807 98.0 258.053192 146.0 258.089508 426.0 273.079803 999.0 273.11319 183.0 273.170807 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352381 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 226.1 Da; putative annotation: N/A; putative formula: C8H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N8_neg_1:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352381 SCANS=30842 57.0336 156.0 59.012798 269.0 63.961498 100.0 71.0494 139.0 72.992302 114.0 73.028603 333.0 79.956398 194.0 80.964401 156.0 83.049103 116.0 85.028603 115.0 85.065002 98.0 87.043999 111.0 96.959297 169.0 99.007698 114.0 107.049599 126.0 109.065102 149.0 111.044502 106.0 119.0494 104.0 121.0653 162.0 123.080704 125.0 133.050201 169.0 149.0961 105.0 163.0755 99.0 189.054901 114.0 189.128601 105.0 203.1073 108.0 219.076294 205.0 245.155304 123.0 245.192307 153.0 247.170898 102.0 253.123703 204.0 261.186096 156.0 271.170685 209.0 287.168915 105.0 289.14621 117.0 289.181885 517.0 289.218292 226.0 297.076385 114.0 297.11319 999.0 305.211304 99.0 309.115509 273.0 315.160309 168.0 315.197388 227.0 333.170288 376.0 333.208588 486.0 359.226593 106.0 377.067993 379.0 377.155792 584.0 377.197998 696.0 377.236389 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352382 PEPMASS=344.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 156.152 Da; putative annotation: N/A; putative formula: C10H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:30_b3t2_double_KO:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352382 SCANS=30843 59.0126 94.0 60.365299 45.0 71.718903 59.0 76.423897 57.0 102.055 611.0 111.580101 55.0 126.056602 53.0 128.034302 999.0 144.065704 143.0 146.045197 274.0 147.022507 54.0 170.044205 69.0 190.085999 52.0 205.059204 52.0 215.164703 153.0 263.318207 52.0 344.208405 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352383 PEPMASS=394.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Tyr (delta mass: 113.0821 Da; putative annotation: N/A; putative formula: C2H7N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352383 SCANS=30844 114.057404 140.0 116.073601 14.0 119.050697 114.0 124.041298 44.0 125.871498 15.0 129.101593 74.0 141.105392 16.0 143.120193 31.0 163.042892 17.0 163.052795 50.0 169.096893 110.0 180.066299 289.0 186.125 464.0 193.086594 54.0 193.099304 145.0 200.145599 250.0 229.101105 20.0 231.031006 79.0 237.031097 40.0 242.012299 20.0 244.138 61.0 263.099304 106.0 306.186005 332.0 350.176392 999.0 394.214386 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352384 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 112.0162 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:2_DEG_lignin:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352384 SCANS=30845 123.007698 16.0 134.036102 15.0 135.044403 13.0 147.008606 12.0 148.015793 32.0 151.002502 17.0 162.031403 15.0 163.0392 38.0 179.034393 21.0 185.060196 18.0 195.045105 11.0 197.059906 26.0 211.039703 16.0 213.055405 129.0 223.039795 22.0 224.047806 34.0 225.055695 15.0 226.062897 13.0 227.071396 11.0 229.048996 13.0 238.063004 15.0 239.034698 16.0 240.042603 36.0 241.050507 999.0 251.035294 10.0 255.065994 55.0 256.074188 458.0 257.046692 18.0 259.061401 29.0 267.030212 29.0 267.06601 11.0 269.045502 106.0 271.061493 19.0 271.0979 51.0 283.061615 31.0 284.069092 59.0 285.040588 132.0 287.056702 17.0 299.056305 138.0 299.092987 50.0 300.063995 323.0 313.035889 48.0 315.087708 113.0 328.059204 144.0 343.082489 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352385 PEPMASS=402.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 253.0447 Da; putative annotation: N/A; putative formula: C8H7N5O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:6691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352385 SCANS=30846 44.872299 98.0 44.994801 196.0 59.012402 489.0 60.017399 293.0 61.985401 999.0 71.012199 293.0 72.014 98.0 72.507401 84.0 73.027702 391.0 74.033997 84.0 78.953598 84.0 80.5942 84.0 80.916199 84.0 81.035103 84.0 82.037598 98.0 83.009201 98.0 84.019897 98.0 89.027496 391.0 90.030098 98.0 95.009697 84.0 97.0299 196.0 98.034698 196.0 101.0196 650.0 102.023598 196.0 113.0224 196.0 114.025703 196.0 115.037903 98.0 116.931297 98.0 119.0364 196.0 120.0336 98.0 131.034302 98.0 143.029404 196.0 144.036301 98.0 146.962204 293.0 161.041595 391.0 162.047195 293.0 176.893906 98.0 179.055695 196.0 180.061295 196.0 194.898499 98.0 258.925201 84.0 282.966003 84.0 284.263 98.0 286.021515 84.0 298.907898 84.0 326.037109 84.0 338.150513 84.0 339.197906 196.0 340.200409 98.0 383.926697 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352386 PEPMASS=705.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 364.1457 Da; putative annotation: N/A; putative formula: C18H24N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G11_RG11_01_8299:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352386 SCANS=30847 81.613503 104.0 85.030098 112.0 101.022301 100.0 106.2472 33.0 111.011002 86.0 113.0261 206.0 119.030502 30.0 123.0439 700.0 143.038101 201.0 148.902298 32.0 149.060898 687.0 161.044907 575.0 166.796005 47.0 167.069305 999.0 168.389801 43.0 169.558594 39.0 179.051804 837.0 189.014099 91.0 206.052505 92.0 236.035095 55.0 247.101105 121.0 323.090302 115.0 329.123505 924.0 347.156311 135.0 357.137787 66.0 389.138306 109.0 400.57309 24.0 491.177002 473.0 497.203094 353.0 501.1203 47.0 637.032776 29.0 659.258728 750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352387 PEPMASS=376.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphyllonol (delta mass: 63.0688 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060045:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352387 SCANS=30848 92.9925 47.0 99.677002 43.0 101.236702 38.0 118.3489 45.0 119.374802 42.0 130.612305 47.0 131.451096 57.0 131.463699 45.0 131.469894 58.0 131.477295 61.0 131.482697 106.0 131.487595 68.0 131.501099 303.0 131.514008 56.0 131.518295 79.0 131.533905 106.0 131.543793 102.0 131.556 47.0 131.589005 45.0 131.686401 47.0 141.598602 49.0 142.987701 41.0 143.513397 44.0 144.740601 55.0 144.807495 44.0 150.068497 183.0 154.660797 42.0 163.076202 999.0 163.129501 45.0 165.042694 53.0 173.615005 52.0 190.227402 45.0 192.9375 43.0 212.128998 906.0 213.131805 80.0 249.061401 45.0 280.168915 67.0 295.132385 59.0 295.190887 973.0 296.194794 127.0 314.210602 55.0 314.708405 48.0 317.199707 292.0 317.5 44.0 318.201813 59.0 319.191315 70.0 331.213013 46.0 332.222412 265.0 348.588196 50.0 358.201385 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352388 PEPMASS=364.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 56.0272 Da; putative annotation: N/A; putative formula: C3H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352388 SCANS=30849 55.0186 26.0 57.034199 21.0 58.029701 145.0 59.013699 742.0 66.034798 30.0 69.034599 72.0 71.013901 155.0 73.029602 63.0 80.965202 22.0 81.034698 38.0 83.014 62.0 84.045601 40.0 85.029503 59.0 87.008904 776.0 93.034599 23.0 94.0298 30.0 96.0457 51.0 97.029602 87.0 98.061302 29.0 100.040604 333.0 101.024597 310.0 108.045601 60.0 109.029602 48.0 112.040802 41.0 114.056198 88.0 120.045799 39.0 122.061096 27.0 124.040604 32.0 126.056396 73.0 127.040298 25.0 129.019501 74.0 138.056396 74.0 140.072098 25.0 142.050995 69.0 150.056396 60.0 154.050995 22.0 162.020004 25.0 162.056396 33.0 168.066895 48.0 180.0672 25.0 210.077194 43.0 212.057404 32.0 218.103897 26.0 228.088303 24.0 272.077911 254.0 304.104614 451.0 322.114807 26.0 332.099609 83.0 364.003906 27.0 364.125702 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352389 PEPMASS=320.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbose (delta mass: 141.9357 Da; putative annotation: N/A; putative formula: C5H2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352389 SCANS=30850 51.037601 75.0 55.092602 90.0 59.012901 244.0 69.033501 212.0 69.250999 80.0 71.012703 185.0 78.958199 98.0 88.559502 76.0 89.023697 251.0 91.253998 85.0 96.968597 999.0 97.028198 501.0 114.832901 92.0 114.947899 126.0 118.428596 93.0 130.944199 92.0 135.641602 103.0 141.018707 211.0 158.938004 160.0 159.029099 227.0 174.955505 154.0 220.880997 157.0 248.4534 89.0 271.695709 104.0 277.001312 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352390 PEPMASS=772.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 593.9232 Da; putative annotation: N/A; putative formula: C28H18O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SPC-WM_n:scan:5070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352390 SCANS=30851 75.022102 33.0 75.903397 30.0 85.028702 90.0 87.007698 40.0 87.772202 30.0 89.023697 999.0 89.030098 46.0 95.013 64.0 101.023598 955.0 113.023697 431.0 114.1642 30.0 119.034103 260.0 131.034698 48.0 143.034302 94.0 161.045502 79.0 174.708603 32.0 179.054901 51.0 283.261902 67.0 305.042389 204.0 308.295807 65.0 322.391693 38.0 564.535217 138.0 715.516174 42.0 726.572876 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352391 PEPMASS=146.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 2.9528 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002516:Neg_Val_10_TP1_1:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352391 SCANS=30852 55.741798 184.0 68.996101 172.0 74.106499 172.0 80.410301 194.0 81.729698 168.0 87.925499 701.0 102.948799 999.0 117.337303 180.0 123.946404 474.0 127.463898 189.0 143.976303 183.0 146.908997 252.0 146.988007 706.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352392 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 40.0307 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample1_1332_SN_1LNEG:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352392 SCANS=30853 56.401299 57.0 56.5252 64.0 57.033401 71.0 59.012798 591.0 71.012901 84.0 71.049103 159.0 73.028702 159.0 75.992401 59.0 77.787102 72.0 83.049103 134.0 85.028603 92.0 85.064499 72.0 87.044098 146.0 99.0439 133.0 99.080399 189.0 101.059898 146.0 109.065102 64.0 111.043602 74.0 111.0802 446.0 117.340302 66.0 117.474701 62.0 127.075203 111.0 128.1754 62.0 129.054901 462.0 129.091095 128.0 143.070602 73.0 145.446594 63.0 155.070694 419.0 173.081497 999.0 173.117493 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352393 PEPMASS=870.742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.686 Da; putative annotation: N/A; putative formula: C46H85N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:6595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352393 SCANS=30854 85.028503 110.0 87.008003 53.0 89.023499 999.0 90.026802 100.0 91.027298 42.0 95.012802 66.0 101.023399 785.0 102.026901 110.0 108.428001 33.0 113.023499 396.0 114.027 58.0 119.033997 244.0 131.034393 42.0 143.034393 67.0 146.274796 30.0 146.289597 31.0 161.045395 86.0 164.611893 33.0 179.055206 50.0 182.871399 37.0 183.2164 36.0 275.305206 37.0 305.042786 88.0 365.339905 70.0 380.358185 37.0 405.388611 48.0 475.305511 35.0 662.633484 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352394 PEPMASS=441.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 308.0968 Da; putative annotation: N/A; putative formula: C9H16N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep3:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352394 SCANS=30855 57.033901 141.0 59.013401 211.0 72.992798 324.0 73.029198 196.0 79.957298 113.0 80.964996 138.0 85.029297 149.0 87.008904 227.0 87.044998 116.0 91.807404 147.0 95.050301 107.0 99.008797 114.0 99.045403 117.0 111.045502 130.0 113.024803 147.0 115.040497 124.0 121.066399 127.0 123.046097 112.0 124.974503 282.0 135.082397 150.0 137.0616 109.0 147.083099 111.0 149.098206 164.0 153.057098 113.0 161.099304 153.0 163.078094 105.0 171.031799 177.0 175.1147 127.0 203.109802 193.0 203.1465 240.0 205.089798 103.0 215.111206 104.0 217.0905 113.0 229.126999 137.0 247.101898 119.0 247.137802 233.0 291.129303 195.0 309.138611 108.0 335.118011 153.0 335.155396 129.0 353.128815 198.0 353.167206 107.0 379.107788 195.0 379.1492 127.0 397.112488 245.0 397.157013 193.0 423.099487 242.0 440.136597 129.0 441.100189 999.0 441.151306 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352395 PEPMASS=1093.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 900.583 Da; putative annotation: N/A; putative formula: C42H80N10O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352395 SCANS=30856 71.012398 140.0 72.9916 53.0 73.028 25.0 73.283897 19.0 75.007202 204.0 79.8209 19.0 82.952499 53.0 85.028099 149.0 87.007301 89.0 89.022903 83.0 89.771797 19.0 93.322197 20.0 96.3069 22.0 99.007401 69.0 101.023102 31.0 102.131401 19.0 103.001999 27.0 113.023003 252.0 131.033493 93.0 175.0224 34.0 178.176895 23.0 185.729294 22.0 193.034698 144.0 198.922104 28.0 273.194489 22.0 291.02771 22.0 347.32901 26.0 482.113892 25.0 483.858887 25.0 505.927795 27.0 513.270325 999.0 550.9245 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352396 PEPMASS=279.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 108.9862 Da; putative annotation: N/A; putative formula: H4N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:7502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352396 SCANS=30857 108.0215 67.0 119.050003 12.0 120.0215 19.0 123.008598 13.0 124.016296 116.0 131.013596 14.0 135.044907 14.0 136.016296 12.0 139.003494 40.0 140.011398 32.0 147.008499 49.0 147.0448 14.0 148.016403 325.0 149.019501 30.0 151.003403 108.0 151.039795 38.0 152.011307 77.0 159.008499 11.0 163.003296 11.0 163.039703 21.0 169.013901 69.0 175.003296 23.0 176.0112 343.0 177.013794 38.0 178.998505 10.0 179.0345 24.0 191.034698 48.0 192.006195 14.0 193.014099 11.0 202.998306 106.0 204.001602 20.0 207.029694 33.0 220.001099 34.0 235.024506 999.0 236.027802 154.0 237.029297 11.0 246.988007 153.0 247.991302 20.0 261.003693 13.0 279.014191 548.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352397 PEPMASS=403.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 66.0514 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC121:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352397 SCANS=30858 52.654202 80.0 68.994698 131.0 85.259697 94.0 91.907303 103.0 92.4235 98.0 99.9245 999.0 100.932198 153.0 112.984299 124.0 115.919296 535.0 116.9272 676.0 137.940994 107.0 154.957108 118.0 204.797302 131.0 320.328613 102.0 337.114807 132.0 399.241608 124.0 403.157806 751.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352398 PEPMASS=725.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 564.3525 Da; putative annotation: N/A; putative formula: C29H48N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:9159 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352398 SCANS=30859 53.948799 17.0 59.012299 151.0 71.012299 236.0 72.991501 36.0 78.957497 21.0 82.4394 22.0 83.012398 28.0 84.331001 19.0 84.718201 19.0 85.027802 51.0 87.007301 53.0 89.022797 258.0 92.106499 67.0 92.112602 35.0 95.2099 21.0 97.027901 39.0 101.023003 248.0 113.023003 131.0 119.033997 110.0 125.023102 88.0 131.033997 29.0 143.033798 50.0 145.652496 20.0 161.045105 40.0 163.533401 25.0 177.989502 21.0 179.055206 28.0 191.231293 20.0 191.464996 21.0 214.568604 21.0 235.080902 113.0 281.24881 999.0 319.136505 27.0 397.135712 375.0 415.147491 188.0 516.558105 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352399 PEPMASS=505.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 178.0834 Da; putative annotation: N/A; putative formula: C4H6N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8265:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352399 SCANS=30860 90.976501 197.0 179.014801 294.0 179.072098 226.0 188.775803 92.0 238.048996 495.0 293.371185 216.0 320.154785 152.0 327.124298 116.0 360.998108 166.0 383.148712 984.0 401.163696 999.0 402.167206 98.0 459.237091 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352400 PEPMASS=775.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 489.1054 Da; putative annotation: N/A; putative formula: C21H32NO2PS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T5.40.HWS1_neg:scan:4659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352400 SCANS=30861 145.029205 82.0 163.039703 26.0 255.031296 14.0 256.037689 18.0 257.045288 11.0 283.024292 16.0 284.033112 282.0 285.040192 352.0 286.04361 59.0 289.070587 16.0 453.118896 19.0 575.117981 21.0 593.130798 44.0 594.134827 11.0 739.167297 999.0 740.170715 395.0 741.174011 90.0 742.174988 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352401 PEPMASS=563.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 221.9078 Da; putative annotation: N/A; putative formula: H2N2O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-milk:scan:5875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352401 SCANS=30862 71.0205 75.0 73.032501 75.0 81.030098 64.0 83.011803 150.0 89.0196 225.0 97.031303 150.0 98.385696 64.0 100.713402 64.0 101.022499 300.0 112.023697 64.0 113.019501 150.0 115.034897 75.0 119.031799 150.0 125.023903 64.0 138.984299 64.0 143.036194 75.0 149.036102 64.0 160.553299 64.0 161.041595 668.0 178.510803 64.0 179.050095 999.0 221.069595 150.0 259.015808 75.0 262.888794 75.0 263.062012 75.0 292.917389 150.0 300.048706 75.0 302.058014 75.0 322.936096 150.0 323.097809 75.0 341.095398 225.0 344.1651 64.0 364.933197 150.0 381.773804 75.0 382.955505 150.0 383.123291 150.0 394.939697 64.0 404.914001 64.0 406.884613 64.0 416.852692 64.0 425.11969 300.0 428.886292 64.0 442.979187 64.0 443.132996 150.0 453.036285 64.0 464.965302 64.0 466.991791 64.0 484.927399 64.0 496.987488 64.0 503.166199 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352402 PEPMASS=367.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 174.177 Da; putative annotation: N/A; putative formula: C14H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:6044 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352402 SCANS=30863 55.017399 81.0 57.0331 30.0 59.012501 117.0 69.033501 20.0 71.012497 109.0 71.048798 125.0 72.9916 50.0 73.028099 262.0 78.060204 20.0 78.902603 16.0 83.048302 20.0 85.027901 135.0 89.023102 21.0 91.804298 31.0 95.012398 35.0 99.006699 19.0 101.023003 33.0 111.0802 33.0 112.015198 168.0 113.023201 106.0 137.095993 386.0 142.855103 17.0 144.005203 65.0 147.117096 111.0 193.034302 55.0 209.460907 18.0 284.719391 20.0 291.198792 21.0 367.2117 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352403 PEPMASS=543.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 318.2571 Da; putative annotation: N/A; putative formula: C21H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352403 SCANS=30864 70.117798 28.0 71.012398 266.0 72.9916 90.0 73.028 41.0 75.007301 506.0 78.818199 31.0 83.012299 82.0 85.028099 196.0 87.007103 207.0 89.022903 57.0 101.023102 65.0 111.007401 243.0 113.0233 74.0 115.0028 37.0 115.038803 59.0 129.018097 219.0 129.026306 31.0 130.086594 39.0 138.031204 86.0 140.034897 40.0 153.054703 138.0 155.314804 35.0 179.070297 38.0 211.532806 34.0 238.383896 39.0 287.23761 36.0 317.248505 100.0 330.92041 36.0 525.307922 186.0 543.225403 176.0 543.317078 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352404 PEPMASS=323.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxydopamine (delta mass: 155.0583 Da; putative annotation: N/A; putative formula: C7H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352404 SCANS=30865 57.0336 43.0 59.012699 46.0 72.992203 35.0 73.028503 38.0 83.049103 49.0 85.028297 52.0 87.007896 30.0 95.048897 40.0 96.044296 71.0 99.044296 40.0 100.039398 302.0 101.023399 30.0 110.023598 46.0 110.060402 44.0 112.039299 55.0 114.055099 56.0 122.060097 70.0 123.044197 42.0 124.039497 282.0 124.075798 29.0 133.064606 29.0 136.039795 120.0 138.055206 999.0 139.039307 36.0 140.071106 46.0 142.050201 73.0 147.056198 38.0 150.054901 61.0 162.055603 42.0 164.070999 38.0 165.066895 118.0 166.050598 104.0 168.065094 54.0 173.096802 31.0 179.069595 32.0 180.066101 72.0 191.1073 36.0 204.066605 61.0 206.082901 33.0 210.076599 49.0 217.123398 43.0 249.0867 31.0 259.107513 54.0 261.118195 46.0 277.118805 33.0 279.126404 46.0 287.105011 64.0 305.114899 217.0 323.076691 55.0 323.116486 436.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352405 PEPMASS=333.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352405 SCANS=30866 57.033501 90.0 59.012901 346.0 69.0336 125.0 71.012901 173.0 72.992104 262.0 73.028397 345.0 75.007797 272.0 81.033798 138.0 83.049301 161.0 85.028297 302.0 87.007896 135.0 87.044098 137.0 89.023201 124.0 95.049202 215.0 97.028503 138.0 99.044197 255.0 101.023598 172.0 111.043999 172.0 113.023598 164.0 113.059898 88.0 115.039497 109.0 117.018402 92.0 123.044403 147.0 125.023499 117.0 125.059998 164.0 127.039299 94.0 129.055405 73.0 131.034103 211.0 137.059998 114.0 139.039703 80.0 141.055603 129.0 149.059692 65.0 151.076096 89.0 153.054703 73.0 165.091599 74.0 177.0914 67.0 202.123993 112.0 217.098007 180.0 221.384003 185.0 246.113205 248.0 289.119904 338.0 289.153503 71.0 290.104004 284.0 297.099915 68.0 297.134613 83.0 301.124298 68.0 315.105896 180.0 315.145691 125.0 333.113586 999.0 333.155487 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352406 PEPMASS=579.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 416.2055 Da; putative annotation: N/A; putative formula: C21H36O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_6RF4574_NEG:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352406 SCANS=30867 56.217602 14.0 59.012501 151.0 59.885799 15.0 68.495201 26.0 68.498703 25.0 71.012497 110.0 83.012299 15.0 89.023102 223.0 101.023201 117.0 103.038902 39.0 106.0084 15.0 113.0233 31.0 119.033798 50.0 120.204498 13.0 127.039001 19.0 145.049103 41.0 150.312698 14.0 152.083099 25.0 163.060104 81.0 167.580704 14.0 205.052002 26.0 205.071198 536.0 225.149307 25.0 247.081604 48.0 369.190796 49.0 425.349487 16.0 533.260376 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352407 PEPMASS=231.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_C3:scan:144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352407 SCANS=30868 55.25 100.0 57.033901 286.0 59.0131 620.0 71.013603 136.0 72.9925 149.0 75.0084 291.0 81.0709 138.0 85.029099 150.0 85.056396 115.0 87.044601 219.0 97.029198 153.0 101.060799 139.0 107.325302 147.0 112.562798 127.0 115.0401 229.0 125.060799 270.0 125.097298 482.0 141.092194 212.0 159.345398 139.0 169.123795 219.0 171.103302 770.0 173.081802 410.0 187.098297 220.0 187.134201 304.0 231.087296 219.0 231.123901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352408 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 64.068 Da; putative annotation: N/A; putative formula: C6H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C11:scan:124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352408 SCANS=30869 50.095798 84.0 57.034 96.0 59.013199 368.0 60.514198 92.0 71.013298 173.0 72.992302 129.0 75.008102 121.0 75.397202 108.0 80.190804 90.0 80.980103 117.0 81.070503 100.0 83.049797 264.0 85.029198 194.0 87.044601 115.0 97.028999 128.0 97.065804 151.0 115.040001 175.0 123.044998 151.0 123.860802 103.0 125.060898 210.0 125.519402 109.0 129.055298 113.0 131.748199 101.0 139.076599 123.0 140.019699 114.0 148.576294 105.0 148.973007 128.0 151.1129 252.0 153.093201 122.0 158.940399 132.0 169.050797 108.0 173.081207 118.0 177.091797 136.0 195.103897 270.0 213.114105 342.0 218.0495 101.0 225.860703 133.0 239.019302 114.0 257.102692 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352409 PEPMASS=856.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.1491 Da; putative annotation: N/A; putative formula: C32H27N3O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SPC-WM_n:scan:6962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352409 SCANS=30870 83.013 47.0 85.028702 80.0 87.007797 50.0 89.017799 71.0 89.023697 999.0 92.240601 37.0 95.013199 47.0 101.023598 761.0 113.023697 403.0 119.034203 168.0 131.034393 89.0 143.033798 96.0 161.045197 147.0 166.602905 42.0 193.478897 45.0 305.02301 75.0 305.060089 94.0 367.359985 74.0 392.394104 48.0 469.406799 48.0 648.628723 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352410 PEPMASS=1249.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1074.6842 Da; putative annotation: N/A; putative formula: C57H90N10O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352410 SCANS=30871 71.012398 79.0 71.048698 68.0 75.007301 50.0 83.575897 28.0 85.027901 257.0 95.012497 87.0 99.007599 74.0 102.5625 32.0 103.001999 45.0 109.064003 37.0 113.022903 507.0 117.018097 45.0 121.210999 29.0 137.095993 61.0 149.095901 184.0 163.111801 41.0 175.023804 179.0 192.077698 81.0 193.727203 30.0 301.216187 218.0 345.207092 999.0 521.239075 476.0 1177.21875 40.0 1217.309937 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352411 PEPMASS=431.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 85.998 Da; putative annotation: N/A; putative formula: C3H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352411 SCANS=30872 71.013199 19.0 101.023598 18.0 101.834 14.0 113.832497 18.0 121.029297 29.0 134.036301 125.0 135.0439 110.0 146.036194 158.0 147.043503 16.0 149.059692 543.0 150.064301 17.0 161.044205 45.0 161.059799 202.0 164.046799 133.0 165.054596 465.0 166.062103 169.0 166.7117 15.0 167.070206 824.0 168.074402 38.0 173.538193 173.0 173.556396 20.0 176.408295 16.0 177.055405 24.0 179.070206 999.0 179.087204 15.0 179.097305 18.0 180.073898 45.0 184.090393 19.0 189.091705 21.0 190.099304 20.0 193.086395 36.0 193.647797 15.0 193.697906 15.0 205.102295 24.0 205.122299 494.0 221.080704 155.0 234.050705 26.0 239.091095 26.0 247.057602 17.0 291.062195 41.0 315.122314 121.0 322.081207 70.0 327.121887 108.0 337.104309 340.0 338.109985 34.0 345.133514 69.0 363.143585 236.0 364.148499 34.0 385.185211 21.0 431.132812 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352412 PEPMASS=310.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 161.1056 Da; putative annotation: N/A; putative formula: C7H15NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF70_NEG:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352412 SCANS=30873 51.914902 45.0 53.5429 33.0 59.699699 33.0 64.130997 36.0 64.557999 42.0 67.409599 37.0 71.013298 283.0 74.023903 55.0 80.167297 34.0 83.733002 33.0 85.028702 85.0 89.023903 378.0 89.8507 36.0 95.013199 45.0 101.023598 70.0 113.023499 147.0 119.859299 35.0 130.086594 999.0 131.033997 54.0 179.054596 66.0 205.663101 39.0 250.098206 33.0 267.935303 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352413 PEPMASS=173.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-6-ol (delta mass: 29.0134 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:21:scan:3262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352413 SCANS=30874 76.832001 11.0 78.955101 50.0 83.050598 11.0 85.505501 11.0 86.1688 13.0 87.009598 21.0 99.926903 104.0 104.997002 13.0 111.046303 36.0 111.083 61.0 112.9869 23.0 115.056396 101.0 115.921997 126.0 116.929497 91.0 117.072403 16.0 129.056 20.0 129.071396 12.0 129.092697 27.0 130.042694 125.0 131.209106 12.0 132.499207 13.0 132.991592 15.0 143.050003 685.0 144.045395 74.0 144.054901 18.0 145.048798 509.0 145.065903 999.0 146.069595 27.0 154.947006 23.0 155.050095 14.0 173.042297 481.0 173.059204 488.0 173.081406 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352414 PEPMASS=468.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 305.1261 Da; putative annotation: N/A; putative formula: C16H19NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352414 SCANS=30875 58.0042 59.0 58.214199 55.0 58.255798 56.0 59.0121 999.0 63.5452 52.0 63.677399 50.0 64.761101 61.0 66.468002 57.0 71.012199 549.0 73.027702 70.0 73.473801 79.0 85.027802 166.0 87.007103 141.0 89.022697 483.0 90.812202 62.0 101.022797 483.0 101.475197 78.0 103.039299 88.0 113.022499 97.0 114.338699 67.0 120.187599 63.0 129.572296 74.0 143.033401 106.0 322.129089 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352415 PEPMASS=837.745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 658.689 Da; putative annotation: N/A; putative formula: C42H86N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SFG-WM_n:scan:6783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352415 SCANS=30876 83.013 47.0 85.028702 92.0 87.007896 58.0 89.016998 21.0 89.023499 999.0 90.026802 51.0 95.012901 69.0 97.028702 11.0 101.023499 875.0 101.034599 13.0 102.026802 73.0 113.010101 14.0 113.023598 407.0 114.0271 42.0 119.033997 209.0 120.037697 17.0 125.023903 15.0 131.034698 32.0 137.601105 11.0 143.033905 72.0 149.044296 28.0 161.044601 59.0 162.049698 12.0 179.055695 16.0 185.807495 11.0 237.222198 24.0 250.962204 10.0 263.23941 29.0 283.791107 11.0 305.044586 48.0 376.366913 16.0 392.391602 12.0 393.377899 44.0 394.377106 55.0 418.408295 49.0 419.408203 67.0 434.399689 15.0 435.403107 14.0 535.2005 12.0 645.633789 16.0 657.619385 10.0 674.645386 19.0 675.649597 83.0 712.002502 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352416 PEPMASS=549.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 324.2306 Da; putative annotation: N/A; putative formula: C20H36O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352416 SCANS=30877 70.172699 23.0 70.716301 21.0 71.012299 195.0 72.991699 31.0 75.003197 34.0 75.007202 503.0 81.875702 24.0 83.012398 52.0 84.020203 87.0 85.027901 146.0 87.007301 174.0 87.043602 66.0 89.023003 32.0 89.332901 23.0 101.022903 31.0 111.000298 43.0 111.007202 257.0 113.023102 65.0 113.095497 119.0 129.017899 226.0 141.090805 228.0 163.112 34.0 177.799103 29.0 209.116196 34.0 235.169205 47.0 293.211212 64.0 300.028687 25.0 323.2229 153.0 337.248901 24.0 531.281128 210.0 549.292114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352417 PEPMASS=222.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352417 SCANS=30878 50.887798 20.0 51.577202 19.0 54.582901 24.0 58.460201 24.0 59.013599 49.0 79.957199 78.0 80.964897 35.0 94.066101 122.0 99.073196 25.0 108.0457 133.0 122.061203 130.0 124.115402 26.0 134.060898 269.0 134.069702 41.0 135.068604 36.0 136.039902 41.0 136.076797 77.0 147.305603 26.0 148.076904 59.0 150.056503 35.0 150.092499 246.0 158.061005 65.0 160.076904 64.0 164.071304 56.0 176.071793 45.0 176.1082 36.0 178.0354 51.0 178.049393 273.0 178.086899 999.0 178.123398 835.0 188.634598 30.0 204.030106 192.0 204.067398 54.0 204.103699 99.0 222.023102 288.0 222.042007 209.0 222.076996 346.0 222.112793 613.0 222.149994 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352418 PEPMASS=331.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 154.0995 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352418 SCANS=30879 57.0336 148.0 59.012798 328.0 69.033798 95.0 71.012901 174.0 72.992104 336.0 73.028503 239.0 75.007599 208.0 83.049202 113.0 85.028397 188.0 87.007698 264.0 87.044197 123.0 89.023201 82.0 95.049103 127.0 97.028397 173.0 97.064903 70.0 99.044296 154.0 101.023399 182.0 109.028503 79.0 109.065201 83.0 111.043999 150.0 113.023201 225.0 113.059998 110.0 115.039101 128.0 121.064796 92.0 123.0439 94.0 123.080597 68.0 125.059898 163.0 129.054596 83.0 135.044205 68.0 135.081406 73.0 137.059799 117.0 139.075394 75.0 141.054596 66.0 149.096497 105.0 151.075607 81.0 153.054901 63.0 153.092194 65.0 163.112305 67.0 165.054993 61.0 167.070099 90.0 169.086807 61.0 181.086105 84.0 211.097 67.0 225.731705 74.0 295.118286 81.0 299.111206 99.0 313.09201 113.0 313.129486 125.0 331.102295 542.0 331.139709 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352419 PEPMASS=1119.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 778.483 Da; putative annotation: N/A; putative formula: C52H58N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8421:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352419 SCANS=30880 83.016403 42.0 86.004402 62.0 87.042503 84.0 89.028198 124.0 101.022697 376.0 103.043098 84.0 112.014603 142.0 113.022499 254.0 119.033302 174.0 125.021103 52.0 131.031403 90.0 143.0345 70.0 150.041397 31.0 163.053696 93.0 179.056503 124.0 203.049393 57.0 217.036102 110.0 221.064697 227.0 233.065903 50.0 251.117004 71.0 303.003296 89.0 315.224396 37.0 323.088715 126.0 325.096588 28.0 328.931702 66.0 357.105286 66.0 376.996887 38.0 417.271515 40.0 434.901093 32.0 453.029999 56.0 471.329407 31.0 520.938171 47.0 588.795288 46.0 603.404907 46.0 615.101196 66.0 618.991821 48.0 691.983398 24.0 746.412109 55.0 749.436279 187.0 750.445618 42.0 779.481384 135.0 927.484375 116.0 928.500488 54.0 941.504272 206.0 1004.541687 46.0 1018.915527 21.0 1073.550171 999.0 1074.545654 453.0 1075.579468 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352420 PEPMASS=417.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352420 SCANS=30881 59.0126 335.0 61.987 26.0 71.012703 311.0 72.991898 34.0 73.028099 69.0 75.007301 57.0 83.012604 31.0 85.028297 162.0 87.007698 48.0 89.0233 328.0 99.007599 157.0 99.044098 53.0 101.023201 258.0 103.050201 240.0 113.0233 154.0 119.0336 79.0 125.023102 91.0 128.0336 28.0 129.018204 140.0 130.086395 229.0 131.034607 50.0 149.044403 70.0 153.018097 29.0 157.061203 32.0 159.028107 59.0 161.044403 61.0 167.034393 93.0 169.097595 27.0 177.039398 186.0 187.107895 71.0 191.050201 63.0 193.049698 66.0 195.049896 86.0 197.117706 169.0 241.107697 25.0 243.075897 28.0 252.042892 999.0 253.048492 662.0 254.053604 190.0 256.203186 106.0 269.084106 25.0 281.091614 52.0 299.102692 99.0 313.224213 167.0 325.224915 31.0 357.214508 164.0 369.212097 55.0 387.2258 285.0 388.227203 65.0 415.103912 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352421 PEPMASS=773.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.0617 Da; putative annotation: N/A; putative formula: C24H22N2O12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-GM_n:scan:5169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352421 SCANS=30882 82.429802 23.0 83.012802 42.0 85.028503 52.0 87.007797 52.0 88.931396 27.0 89.023499 999.0 89.028297 18.0 89.029999 34.0 95.012901 47.0 101.023499 865.0 102.026703 34.0 103.844902 26.0 113.023499 412.0 119.033997 285.0 125.894897 24.0 131.034302 52.0 136.305298 22.0 143.034302 80.0 149.044403 27.0 161.044998 63.0 179.054901 59.0 280.235291 44.0 282.251007 46.0 283.262787 103.0 284.268585 29.0 305.036194 140.0 308.296387 37.0 360.929596 29.0 486.399292 28.0 564.539001 145.0 565.531372 70.0 653.4729 28.0 714.910706 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352422 PEPMASS=499.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 306.1473 Da; putative annotation: N/A; putative formula: C10H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352422 SCANS=30883 57.0336 217.0 59.012901 383.0 71.0131 179.0 72.992302 371.0 73.028503 999.0 75.008003 443.0 83.013 132.0 83.049202 165.0 85.028603 234.0 87.007797 372.0 87.043999 180.0 95.0495 252.0 97.028603 391.0 99.008102 265.0 99.044296 251.0 101.023499 250.0 107.049896 183.0 109.028801 222.0 111.008202 199.0 111.044502 144.0 113.023804 213.0 113.059998 180.0 115.039299 235.0 116.927299 125.0 121.064499 136.0 123.044502 252.0 125.060402 146.0 127.039703 163.0 135.0448 135.0 135.080505 141.0 137.059799 183.0 139.039795 260.0 149.060593 130.0 151.039597 196.0 151.075897 170.0 153.055298 197.0 161.059998 145.0 163.075806 226.0 165.055099 138.0 167.033707 199.0 179.070206 147.0 201.792297 124.0 219.067398 139.0 225.884598 211.0 231.103897 126.0 245.082306 153.0 261.111908 144.0 305.101807 131.0 305.139893 155.0 499.219513 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352423 PEPMASS=840.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 601.574 Da; putative annotation: N/A; putative formula: C36H71N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_21:scan:10179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352423 SCANS=30884 239.072906 107.0 275.962097 107.0 438.815002 107.0 794.592773 440.0 794.646484 730.0 794.651001 612.0 794.659973 387.0 794.659973 730.0 796.654602 999.0 797.497986 462.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352424 PEPMASS=624.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 242.095 Da; putative annotation: N/A; putative formula: C8H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G2:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352424 SCANS=30885 59.013302 742.0 71.013397 691.0 73.028999 161.0 75.238998 146.0 83.013496 184.0 89.0242 614.0 98.6035 158.0 99.0084 165.0 101.024498 541.0 107.220596 135.0 113.024597 362.0 119.035301 143.0 138.032501 222.0 153.056 507.0 178.510696 162.0 180.304504 151.0 200.547302 137.0 233.081604 205.0 241.094604 147.0 349.573395 170.0 419.171509 634.0 447.085693 162.0 581.226318 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352425 PEPMASS=357.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0488 Da; putative annotation: N/A; putative formula: C7H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352425 SCANS=30886 56.449902 80.0 58.290798 65.0 59.012402 137.0 60.605801 81.0 66.899597 90.0 69.6576 78.0 71.012497 393.0 74.670898 85.0 85.028198 102.0 89.023003 847.0 101.023201 379.0 112.734001 82.0 113.023201 999.0 119.033798 201.0 131.033997 204.0 143.1866 79.0 158.978104 124.0 161.044495 161.0 174.955795 900.0 179.055099 158.0 181.430298 85.0 221.067993 140.0 293.238312 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352426 PEPMASS=430.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 236.9982 Da; putative annotation: N/A; putative formula: C6H12N3O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S68_neg_2:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352426 SCANS=30887 53.997799 50.0 59.012798 223.0 65.767197 58.0 66.008797 61.0 68.994698 58.0 71.012703 196.0 72.992104 394.0 75.007698 195.0 85.028503 86.0 87.007599 62.0 89.023804 65.0 93.795601 60.0 94.988297 56.0 95.216003 59.0 103.002502 125.0 108.449303 58.0 113.023499 203.0 113.772301 57.0 133.014206 71.0 147.217102 52.0 156.000504 57.0 161.071304 106.0 163.006393 105.0 172.344696 67.0 176.002594 98.0 181.016495 230.0 183.971603 132.0 191.012604 241.0 203.011795 200.0 203.030502 67.0 218.023804 999.0 220.9534 96.0 220.9758 162.0 225.994507 165.0 248.050705 93.0 251.984894 251.0 252.7957 62.0 254.000397 195.0 260.033813 69.0 317.071106 477.0 344.082092 157.0 430.032104 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352427 PEPMASS=405.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 64.0231 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352427 SCANS=30888 57.033501 405.0 59.012798 629.0 69.0336 271.0 71.012703 386.0 72.992104 604.0 73.028603 750.0 75.007698 415.0 80.964104 197.0 81.033997 153.0 83.012901 243.0 83.049103 243.0 85.028397 492.0 87.007797 378.0 87.044197 262.0 89.0233 163.0 95.049301 178.0 97.028503 365.0 98.023804 184.0 99.007698 389.0 99.044098 261.0 101.023499 454.0 109.028503 224.0 111.044296 268.0 113.023399 255.0 115.039299 271.0 123.044403 292.0 124.039597 150.0 125.023804 240.0 127.039597 367.0 137.022598 154.0 137.059097 180.0 138.054901 217.0 139.038803 179.0 141.055099 165.0 152.071198 201.0 153.054703 243.0 157.050003 172.0 163.075104 172.0 165.091507 235.0 174.055099 140.0 179.071701 170.0 209.0811 140.0 222.285202 158.0 225.719696 240.0 359.168213 249.0 361.139587 213.0 369.159088 317.0 371.700714 165.0 405.121185 999.0 405.176605 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352428 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 128.2119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_097:scan:3305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352428 SCANS=30889 54.202801 114.0 57.033501 620.0 59.0126 999.0 71.013 236.0 71.0485 232.0 72.991898 427.0 73.028297 526.0 83.049301 309.0 85.028801 192.0 87.007202 455.0 87.044601 250.0 95.0485 141.0 96.958397 718.0 97.027298 160.0 97.063599 187.0 99.0438 273.0 100.932198 225.0 101.022697 164.0 109.065903 139.0 110.373001 142.0 111.042999 304.0 111.080101 236.0 113.022598 212.0 113.0588 157.0 116.927299 331.0 121.064796 152.0 123.079903 286.0 125.059502 244.0 126.903503 538.0 127.203102 153.0 137.060303 163.0 137.095306 156.0 139.074493 327.0 151.072601 147.0 208.440201 168.0 347.185486 150.0 406.691406 150.0 435.20639 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352429 PEPMASS=316.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Asn (delta mass: 70.0519 Da; putative annotation: N/A; putative formula: C3H6N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_03:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352429 SCANS=30890 61.0112 42.0 63.478901 38.0 70.028503 59.0 80.154099 40.0 87.054901 90.0 95.023399 44.0 96.007698 281.0 99.054199 46.0 100.612701 36.0 113.034103 999.0 114.018097 593.0 117.528702 38.0 131.044601 859.0 173.716202 40.0 184.071304 479.0 192.9505 42.0 200.253494 79.0 201.098297 335.0 223.206894 43.0 298.11261 56.0 299.10141 39.0 304.218292 42.0 316.125 635.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352430 PEPMASS=571.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 230.0958 Da; putative annotation: N/A; putative formula: C15H10N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_14:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352430 SCANS=30891 57.0336 131.0 59.012798 222.0 71.012802 191.0 72.992203 225.0 73.028397 837.0 75.007698 226.0 78.958 278.0 79.956398 616.0 80.964104 999.0 81.033302 120.0 85.028397 174.0 87.007698 220.0 87.044098 182.0 95.049301 161.0 97.028297 198.0 97.999802 107.0 99.007896 262.0 99.044098 173.0 101.023102 228.0 107.048897 147.0 109.028297 108.0 111.007797 196.0 111.043999 249.0 113.023499 211.0 113.059601 123.0 115.919601 105.0 116.927498 237.0 121.065102 125.0 123.044296 187.0 125.023598 235.0 125.059601 145.0 127.039299 113.0 137.059692 180.0 139.039093 221.0 139.075607 150.0 149.059998 142.0 151.039505 161.0 153.054901 173.0 157.049805 104.0 160.841202 218.0 162.838303 144.0 165.054794 186.0 167.071106 159.0 179.070694 124.0 193.050201 104.0 219.268707 257.0 219.294601 211.0 235.098694 123.0 247.098404 109.0 571.175476 468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352431 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 344.1265 Da; putative annotation: N/A; putative formula: C11H26N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_6:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352431 SCANS=30892 55.017899 180.0 57.0336 198.0 59.012901 286.0 71.012901 132.0 72.992203 146.0 73.028397 999.0 75.007698 246.0 79.956398 593.0 80.964104 848.0 81.0336 175.0 85.028503 180.0 87.007797 228.0 87.043999 224.0 95.049202 174.0 97.028397 169.0 99.007698 243.0 99.044403 155.0 101.023499 190.0 107.049202 150.0 109.028503 174.0 109.064903 150.0 111.007896 192.0 111.044296 140.0 113.0233 206.0 113.059799 161.0 115.0392 133.0 115.919601 147.0 116.927803 241.0 121.064796 212.0 123.044197 160.0 125.023598 195.0 135.080704 121.0 137.060196 127.0 139.039398 155.0 149.060104 133.0 151.075806 145.0 153.055099 137.0 159.0811 127.0 161.060196 128.0 163.076004 145.0 165.055801 122.0 175.075394 151.0 187.076096 117.0 218.694305 445.0 269.118591 126.0 341.176514 129.0 343.117798 121.0 461.183594 178.0 493.20929 160.0 537.177124 551.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352432 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 52.001 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_H4:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352432 SCANS=30893 50.2341 49.0 50.991402 55.0 59.0131 228.0 71.013199 107.0 74.360397 61.0 85.028999 76.0 89.024101 98.0 97.028702 69.0 101.024597 93.0 113.024696 105.0 119.074402 57.0 149.024399 81.0 153.056305 158.0 182.023193 126.0 189.399704 59.0 191.034897 227.0 196.037201 145.0 197.045303 639.0 209.046402 62.0 211.061295 255.0 224.033295 160.0 239.033905 120.0 239.056396 999.0 269.069092 99.0 299.077789 224.0 310.587402 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352433 PEPMASS=522.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine diphosphate (delta mass: 96.0177 Da; putative annotation: N/A; putative formula: CN6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:3743 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352433 SCANS=30894 60.2467 15.0 64.950996 19.0 72.900101 16.0 78.957497 999.0 89.022499 33.0 96.967903 434.0 113.901802 15.0 134.045395 983.0 151.024399 21.0 158.923203 91.0 160.339905 16.0 164.069397 18.0 174.978302 230.0 192.989105 143.0 194.935196 20.0 210.097702 15.0 210.999603 526.0 211.0224 28.0 214.011902 32.0 219.951996 14.0 272.955505 86.0 328.043213 174.0 332.899597 17.0 335.038086 19.0 346.054199 232.0 357.65799 17.0 408.008698 91.0 424.063385 57.0 426.019714 45.0 442.073486 36.0 522.04071 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352434 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E42_NEG:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352434 SCANS=30895 57.033401 96.0 59.0126 375.0 69.033203 106.0 70.641701 146.0 70.6455 152.0 71.012497 159.0 73.028198 163.0 74.989502 87.0 77.917702 71.0 81.033302 194.0 83.049103 212.0 84.947098 73.0 85.028198 121.0 87.0075 79.0 95.049103 94.0 97.028297 121.0 97.064697 124.0 99.007698 87.0 99.0439 101.0 101.022903 91.0 107.049202 105.0 109.028099 163.0 109.0644 166.0 111.007301 155.0 111.080399 122.0 113.059097 102.0 117.017601 171.0 125.022797 98.0 125.059402 123.0 127.075203 131.0 133.345306 70.0 136.990799 80.0 139.039093 124.0 153.054703 216.0 155.069901 117.0 157.013702 92.0 167.435303 70.0 169.048904 104.0 171.028702 163.0 173.081406 98.0 199.060303 125.0 201.039505 295.0 201.073593 78.0 203.053894 90.0 233.751205 76.0 245.065903 83.0 259.045502 86.0 283.743195 74.0 291.077606 124.0 291.109406 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352435 PEPMASS=827.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 636.1853 Da; putative annotation: N/A; putative formula: C44H29O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G3_RG3_01_8291:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352435 SCANS=30896 119.046402 45.0 146.037003 68.0 146.386703 75.0 146.627304 45.0 146.726196 38.0 147.043198 999.0 147.255707 74.0 165.065994 184.0 171.044998 95.0 191.0327 185.0 233.046097 40.0 238.476105 26.0 238.807907 33.0 239.246094 38.0 413.101105 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352436 PEPMASS=415.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 266.2609 Da; putative annotation: N/A; putative formula: C18H34O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_BG_B_P_QC-NIST_L_038_NEG_08Oct16_Lola-WCSH8005:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352436 SCANS=30897 113.1483 88.0 127.157501 90.0 143.193497 100.0 159.1548 43.0 169.260406 55.0 183.002594 42.0 185.186096 148.0 199.1689 47.0 211.0896 43.0 213.314407 92.0 217.115799 42.0 227.167007 139.0 229.380402 51.0 241.262497 54.0 243.171402 48.0 255.245804 47.0 267.1604 75.0 283.260193 93.0 285.2146 111.0 299.210693 150.0 301.342194 56.0 311.258087 125.0 313.351898 92.0 315.411285 43.0 317.237091 182.0 325.362305 85.0 327.4104 64.0 329.305206 75.0 333.225311 189.0 341.1698 79.0 342.108612 47.0 343.266602 46.0 351.334015 84.0 353.395203 109.0 354.504791 86.0 355.299988 918.0 357.284393 537.0 367.310089 83.0 369.342712 99.0 371.204407 583.0 373.232208 116.0 379.291199 163.0 381.540497 49.0 385.360504 42.0 386.455688 97.0 396.514893 123.0 397.2836 999.0 398.435608 102.0 414.329803 192.0 415.336395 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352437 PEPMASS=519.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 370.2621 Da; putative annotation: N/A; putative formula: C23H34N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-1_neg:scan:7254 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352437 SCANS=30898 110.070602 18.0 127.048698 26.0 129.103897 46.0 130.086807 131.0 131.092499 62.0 169.100006 75.0 186.054306 16.0 195.102203 32.0 199.182693 125.0 200.185699 114.0 223.108704 17.0 225.159195 77.0 226.1633 129.0 243.165298 71.0 244.178207 107.0 251.113907 50.0 256.193512 37.0 261.11969 74.0 269.138885 38.0 309.148804 40.0 313.258087 96.0 355.214996 43.0 356.241913 32.0 356.264893 43.0 357.254395 470.0 369.263 66.0 399.261993 34.0 411.274811 58.0 413.157288 35.0 428.269714 160.0 429.278687 999.0 431.214905 36.0 441.280792 72.0 447.212097 24.0 459.291199 123.0 459.324493 25.0 465.292206 37.0 473.129395 25.0 475.222809 87.0 483.196808 25.0 483.25589 326.0 483.276886 270.0 489.254303 51.0 501.312988 103.0 519.135315 183.0 519.167419 26.0 519.190613 52.0 519.214111 13.0 519.252014 320.0 519.310608 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352438 PEPMASS=1115.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 940.5283 Da; putative annotation: N/A; putative formula: C48H68N12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352438 SCANS=30899 73.028099 77.0 81.032204 58.0 83.624702 43.0 85.030296 400.0 89.025101 200.0 95.014603 64.0 97.031998 52.0 99.043701 141.0 101.023499 55.0 101.060303 155.0 103.044502 35.0 112.014397 93.0 113.023697 999.0 114.025597 45.0 115.441101 52.0 121.028 42.0 125.024399 57.0 139.006195 185.0 145.052902 62.0 157.015305 142.0 159.033997 54.0 161.044693 119.0 221.070496 57.0 231.048798 94.0 255.989899 40.0 256.12851 42.0 257.073486 137.0 421.296997 116.0 599.37738 55.0 610.36322 33.0 631.398987 33.0 632.474792 51.0 727.440125 31.0 728.460327 40.0 743.442383 41.0 746.425598 43.0 770.411377 105.0 771.437622 157.0 905.483582 109.0 906.481018 124.0 907.506287 413.0 908.525574 56.0 951.487671 83.0 951.542419 33.0 1047.527222 58.0 1112.558228 34.0 1113.547974 322.0 1114.536743 166.0 1115.379517 33.0 1115.562256 934.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352439 PEPMASS=883.756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.7002 Da; putative annotation: N/A; putative formula: C39H84N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352439 SCANS=30900 83.012901 39.0 85.028603 78.0 87.007896 61.0 89.023697 999.0 89.028603 15.0 89.030098 33.0 90.027 51.0 95.0131 56.0 97.028999 21.0 101.023598 832.0 101.031197 41.0 102.026901 78.0 113.023598 447.0 114.026901 40.0 114.984596 17.0 119.034103 201.0 125.0243 21.0 131.034302 58.0 143.034103 76.0 148.504303 19.0 149.044907 28.0 156.145905 21.0 161.044998 86.0 162.046997 20.0 170.763397 17.0 179.054596 41.0 237.221497 20.0 263.236511 28.0 305.032288 51.0 305.067413 22.0 366.342102 17.0 393.377991 39.0 394.377014 43.0 418.406494 38.0 419.403595 39.0 434.403687 25.0 615.950317 23.0 645.638184 24.0 657.632507 23.0 675.647522 153.0 709.117981 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352440 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 96.067 Da; putative annotation: N/A; putative formula: C5H8N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_34_55_Pool_Hilic_neg-Pool:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352440 SCANS=30901 42.000599 24.0 59.013 241.0 61.986801 59.0 71.013603 42.0 87.005898 46.0 89.0187 35.0 99.927597 105.0 101.025597 106.0 109.013901 71.0 112.075401 13.0 113.036499 275.0 114.097801 40.0 119.033203 340.0 126.043404 97.0 128.962296 28.0 130.087494 999.0 140.071793 95.0 140.104797 29.0 141.101593 15.0 149.0495 61.0 156.9478 93.0 157.134201 16.0 165.106598 48.0 166.088303 64.0 180.989197 303.0 180.996994 33.0 183.112198 268.0 200.990295 88.0 201.018204 53.0 208.955093 18.0 209.063705 224.0 210.073196 269.0 226.964706 56.0 227.102905 635.0 245.043198 194.0 245.109207 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352441 PEPMASS=362.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 201.1728 Da; putative annotation: N/A; putative formula: C11H23NO2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B3_294:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352441 SCANS=30902 51.556702 46.0 55.018101 58.0 55.247601 49.0 59.010601 81.0 59.0131 682.0 63.089802 49.0 71.013199 147.0 72.9925 64.0 73.028801 268.0 74.569397 61.0 78.114899 56.0 85.028999 280.0 91.892197 86.0 99.0084 97.0 101.0242 887.0 113.024002 153.0 157.796494 78.0 161.044296 61.0 178.223404 57.0 181.110199 63.0 187.817596 59.0 298.9729 63.0 319.212189 999.0 362.168793 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352442 PEPMASS=365.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 140.074 Da; putative annotation: N/A; putative formula: C10H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352442 SCANS=30903 57.0336 117.0 59.012798 308.0 71.012901 136.0 72.992203 137.0 73.028603 166.0 75.007797 188.0 85.028603 169.0 87.007896 155.0 87.044403 60.0 89.023499 99.0 97.028702 97.0 99.044296 61.0 110.023697 72.0 111.044098 64.0 113.0233 92.0 115.038902 82.0 122.059998 56.0 123.0448 76.0 124.039597 96.0 126.018799 81.0 127.039497 77.0 129.055695 63.0 138.054901 137.0 139.039993 57.0 139.075607 69.0 149.059402 62.0 151.075806 89.0 159.080093 60.0 161.059906 70.0 166.049896 94.0 167.071594 57.0 176.071396 57.0 182.046097 59.0 187.111298 56.0 219.457901 367.0 240.263596 55.0 241.123001 58.0 259.135986 87.0 277.111908 62.0 289.117798 173.0 303.090698 66.0 303.127106 72.0 321.101593 90.0 321.140289 140.0 329.123413 149.0 329.161896 69.0 333.113586 91.0 337.375214 55.0 347.124512 203.0 365.130188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352443 PEPMASS=455.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 262.1572 Da; putative annotation: N/A; putative formula: C16H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ70_neg_1:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352443 SCANS=30904 57.033699 385.0 59.012798 413.0 71.0131 162.0 71.049301 161.0 72.992203 436.0 73.028702 250.0 75.007896 153.0 79.956299 207.0 80.915802 131.0 80.964401 197.0 83.0494 158.0 85.028603 203.0 87.007896 356.0 95.049301 152.0 96.959198 387.0 97.028603 242.0 97.064697 161.0 99.044197 185.0 101.023499 171.0 107.049103 135.0 109.0653 221.0 111.044296 182.0 113.023598 205.0 116.927498 182.0 123.080704 128.0 125.060097 179.0 135.080093 121.0 139.075302 130.0 149.060898 118.0 149.096603 152.0 163.112595 126.0 165.091599 142.0 177.127701 129.0 215.1436 122.0 218.579498 593.0 218.6064 173.0 261.149811 157.0 261.186096 157.0 303.163086 159.0 305.176086 151.0 305.213898 145.0 323.2276 118.0 349.163208 173.0 349.203613 230.0 367.174194 151.0 375.178589 120.0 411.206604 246.0 419.166412 168.0 437.17749 173.0 455.198395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352444 PEPMASS=195.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 17.9937 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352444 SCANS=30905 57.034801 32.0 58.996399 96.0 59.014099 107.0 62.991199 30.0 71.014297 40.0 72.993301 10.0 73.029701 12.0 74.991402 86.0 75.009102 312.0 78.959396 85.0 85.0299 51.0 87.009102 999.0 87.045403 45.0 89.024902 67.0 96.970001 172.0 99.009201 103.0 101.025101 28.0 105.019798 111.0 107.017799 92.0 111.0093 17.0 114.952202 15.0 117.019798 12.0 122.957802 17.0 129.019897 157.0 130.9935 51.0 136.992096 66.0 140.968399 28.0 147.030594 49.0 150.9879 15.0 158.847397 19.0 159.031006 53.0 160.842896 766.0 165.020004 28.0 165.056396 12.0 166.947495 35.0 166.9841 17.0 168.964401 17.0 177.022797 19.0 177.041595 57.0 177.077301 10.0 180.044296 51.0 194.874405 103.0 194.9431 85.0 194.978394 24.0 195.033493 213.0 195.052094 377.0 195.088196 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352445 PEPMASS=702.517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 509.4816 Da; putative annotation: N/A; putative formula: C33H59N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352445 SCANS=30906 52.617599 39.0 56.168499 48.0 56.804298 37.0 59.012699 187.0 59.906898 38.0 60.503201 41.0 71.012604 330.0 72.991898 83.0 75.007401 87.0 75.270599 42.0 85.028297 348.0 86.2631 41.0 87.007599 144.0 89.023102 84.0 90.939796 39.0 95.387604 40.0 99.0075 54.0 113.0233 566.0 130.695206 45.0 137.766907 42.0 179.107101 41.0 193.036499 51.0 214.908203 266.0 214.921204 999.0 279.825897 43.0 301.690094 159.0 509.536591 47.0 702.516724 517.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352446 PEPMASS=485.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 352.1179 Da; putative annotation: N/A; putative formula: C18H26OP2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B0:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352446 SCANS=30907 57.034901 100.0 59.014198 192.0 71.014099 70.0 72.993401 207.0 73.0299 111.0 75.009102 56.0 80.965401 143.0 83.050598 66.0 85.0299 89.0 87.009102 148.0 87.045601 60.0 95.0504 55.0 97.029999 62.0 101.025299 63.0 111.0457 64.0 113.025002 72.0 115.040802 69.0 116.929199 76.0 121.066597 63.0 123.045998 75.0 125.025299 59.0 125.061798 98.0 135.082306 80.0 137.061203 59.0 139.077499 72.0 141.056396 56.0 151.077805 70.0 153.056107 50.0 163.077103 60.0 177.092896 63.0 179.071701 54.0 191.109207 66.0 203.108398 66.0 217.124695 52.0 229.160904 53.0 247.170502 62.0 273.115906 62.0 273.150909 60.0 291.125793 54.0 317.139099 83.0 335.150787 94.0 361.127106 55.0 379.140198 111.0 397.149292 55.0 423.129913 111.0 423.164612 84.0 441.152008 127.0 441.166412 127.0 467.131012 264.0 485.136993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352447 PEPMASS=293.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 142.0268 Da; putative annotation: 2-Oxoadipic acid CollisionEnergy:102040; putative formula: C6H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_2:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352447 SCANS=30908 59.012699 249.0 71.012703 198.0 72.991798 296.0 73.028503 189.0 73.593399 85.0 75.007599 97.0 81.033302 206.0 83.012802 77.0 84.964302 73.0 85.028503 172.0 87.0075 283.0 96.958603 73.0 97.028603 478.0 99.008301 103.0 101.0233 999.0 113.023003 113.0 121.951698 85.0 123.043999 167.0 125.060303 96.0 159.029404 137.0 162.092407 88.0 197.2957 73.0 205.096802 101.0 221.118195 378.0 221.156601 92.0 249.086899 153.0 293.088989 468.0 293.118713 542.0 293.174988 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352448 PEPMASS=258.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 40.9657 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_2:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352448 SCANS=30909 57.974602 112.0 59.0126 71.0 68.994598 18.0 74.023697 91.0 79.9561 83.0 80.963997 104.0 97.064796 22.0 101.059196 18.0 107.048798 22.0 109.0392 21.0 109.064301 19.0 112.984802 72.0 113.0597 23.0 115.038696 30.0 130.085205 20.0 135.044006 240.0 136.046997 17.0 143.0271 55.0 145.007401 17.0 154.991394 127.0 169.060898 49.0 170.987701 21.0 174.998093 165.0 177.054993 25.0 178.049896 19.0 178.992706 22.0 179.033997 33.0 179.106201 24.0 187.017593 96.0 188.013306 33.0 190.991501 20.0 192.988495 41.0 195.004395 30.0 197.117004 27.0 198.999207 22.0 214.924698 20.0 214.9767 24.0 215.001099 999.0 215.0186 18.0 215.025208 24.0 215.128403 35.0 216.004105 66.0 218.985703 28.0 238.993301 46.0 240.0065 17.0 241.107895 35.0 258.012512 23.0 258.136688 18.0 258.991302 791.0 259.118195 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352449 PEPMASS=1149.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 970.5414 Da; putative annotation: N/A; putative formula: C51H62N20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3240:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352449 SCANS=30910 81.0364 30.0 85.032402 70.0 89.025002 76.0 95.010498 23.0 99.007301 24.0 99.0411 50.0 101.024399 310.0 109.029297 118.0 113.0242 112.0 115.040604 38.0 119.033997 168.0 125.025497 115.0 127.040398 166.0 129.023499 28.0 131.030807 84.0 137.055405 38.0 141.053802 26.0 143.032898 122.0 145.046997 31.0 150.933807 26.0 151.041 151.0 159.026794 50.0 161.042801 161.0 162.0457 46.0 163.066193 28.0 169.0513 35.0 179.054092 55.0 183.065704 41.0 185.037399 39.0 205.070694 24.0 205.089096 26.0 229.066193 32.0 247.079803 112.0 248.089493 25.0 283.137695 22.0 289.088806 48.0 392.077301 47.0 487.370514 30.0 529.906616 29.0 633.426025 144.0 760.463928 38.0 795.494385 142.0 796.500793 24.0 941.49408 28.0 941.558105 34.0 958.575928 23.0 1102.588013 31.0 1103.599731 999.0 1103.774536 31.0 1104.605957 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352450 PEPMASS=244.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 83.031 Da; putative annotation: N/A; putative formula: C4H6NO-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I48:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352450 SCANS=30911 59.014198 434.0 60.016998 98.0 74.025703 36.0 82.026703 77.0 96.008301 498.0 97.018799 125.0 98.023102 168.0 98.045601 42.0 99.021202 84.0 122.061096 94.0 125.034897 379.0 126.035103 238.0 135.056503 197.0 137.037201 248.0 150.056107 52.0 151.0513 52.0 153.068497 524.0 154.070404 999.0 156.081604 212.0 156.1026 212.0 166.071396 109.0 168.039703 220.0 170.059601 166.0 178.059906 57.0 183.057907 344.0 184.046906 259.0 185.039307 86.0 196.070999 237.0 226.063705 669.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352451 PEPMASS=451.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 290.1525 Da; putative annotation: N/A; putative formula: C10H22N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352451 SCANS=30912 53.8269 123.0 57.0336 188.0 59.012699 224.0 65.9291 130.0 71.012703 157.0 71.288399 155.0 72.074501 133.0 72.992104 244.0 73.028503 579.0 85.028603 195.0 87.007698 179.0 87.043999 146.0 91.128197 141.0 96.457397 131.0 98.743401 161.0 99.0075 170.0 101.023598 164.0 109.028397 153.0 113.023697 274.0 115.039001 150.0 123.043701 176.0 125.023697 148.0 135.080505 159.0 137.059601 305.0 143.033905 188.0 151.039597 144.0 179.071899 162.0 184.089401 145.0 219.549698 999.0 222.515503 165.0 229.122192 154.0 238.846497 145.0 303.165985 186.0 419.177612 173.0 451.164215 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352452 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 262.0609 Da; putative annotation: N/A; putative formula: C10H15O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:5725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352452 SCANS=30913 54.973701 49.0 59.012798 229.0 61.9874 83.0 71.013 102.0 83.430801 38.0 88.039299 68.0 89.023499 94.0 101.0233 417.0 114.055099 58.0 125.023598 49.0 128.034393 140.0 130.086502 72.0 131.0345 57.0 147.044495 118.0 149.540298 48.0 154.0616 139.0 158.045105 48.0 161.045502 52.0 165.054794 999.0 165.069794 50.0 207.087494 115.0 243.732895 47.0 245.065903 90.0 277.153809 43.0 411.134888 67.0 411.189514 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352453 PEPMASS=215.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_034:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352453 SCANS=30914 55.017502 28.0 57.033401 99.0 59.0131 57.0 71.049004 27.0 72.991798 93.0 73.028297 34.0 79.956001 97.0 83.049599 39.0 85.028397 53.0 91.054001 30.0 97.999802 62.0 107.048302 99.0 109.064102 363.0 127.074799 999.0 135.043701 30.0 139.076202 48.0 143.069901 139.0 153.054001 591.0 153.084702 44.0 171.009995 200.0 171.064499 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352454 PEPMASS=523.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 314.1366 Da; putative annotation: N/A; putative formula: C15H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352454 SCANS=30915 51.131199 90.0 57.034599 124.0 59.014 886.0 71.013901 580.0 73.029602 139.0 73.900597 102.0 74.321098 112.0 76.7136 94.0 76.771797 122.0 78.959198 354.0 80.362396 107.0 87.778 101.0 89.024597 959.0 89.5373 106.0 91.457497 293.0 91.463402 344.0 96.969803 257.0 99.009003 173.0 100.204903 108.0 101.024696 214.0 110.469704 116.0 118.763603 123.0 125.024696 385.0 131.034897 178.0 149.046295 226.0 167.279495 141.0 169.013504 141.0 183.102493 999.0 184.614502 126.0 191.057404 124.0 220.160202 126.0 517.591003 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352455 PEPMASS=236.856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 59.8158 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep2:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352455 SCANS=30916 57.0345 31.0 59.013802 228.0 71.013802 138.0 72.993103 92.0 73.029503 72.0 75.008698 194.0 78.959 28.0 79.957298 90.0 80.965103 150.0 85.029404 80.0 87.008698 999.0 89.0243 224.0 92.927902 49.0 94.925003 579.0 96.959999 32.0 101.024498 73.0 103.003601 118.0 105.019203 35.0 110.9757 359.0 113.024399 79.0 115.040001 21.0 116.928497 192.0 117.019302 72.0 126.904999 32.0 129.019302 244.0 131.035004 30.0 154.969498 21.0 155.034897 23.0 156.891296 77.0 156.965897 139.0 161.045395 32.0 176.900604 285.0 177.040298 51.0 178.897598 258.0 179.056 66.0 192.052399 33.0 200.920807 30.0 201.070908 150.0 202.078796 400.0 203.081802 36.0 203.086502 40.0 204.896606 30.0 236.798996 115.0 236.805099 28.0 236.856003 41.0 237.007706 94.0 237.053894 21.0 237.061493 445.0 237.076996 21.0 237.087997 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352456 PEPMASS=1013.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 852.3842 Da; putative annotation: N/A; putative formula: C49H60N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352456 SCANS=30917 55.017502 161.0 57.0331 80.0 59.012501 166.0 68.996902 65.0 69.033203 57.0 71.012497 433.0 73.028099 150.0 79.017601 153.0 81.033401 62.0 83.012398 252.0 85.028297 562.0 85.999702 67.0 89.023102 51.0 95.012497 104.0 97.028198 266.0 99.001602 62.0 99.0075 716.0 101.0233 165.0 109.028099 52.0 113.023201 999.0 114.031303 85.0 115.038803 135.0 116.927299 194.0 117.927696 45.0 121.028702 43.0 123.007301 60.0 124.015404 114.0 125.0233 207.0 127.038498 56.0 139.038895 116.0 142.026001 129.0 143.033707 162.0 157.049805 114.0 161.044601 100.0 171.065399 50.0 175.060394 199.0 305.121704 47.0 369.386688 43.0 603.994202 53.0 699.303711 76.0 717.312317 60.0 745.312012 83.0 759.325623 67.0 777.330872 123.0 791.358215 57.0 833.359619 113.0 861.358704 51.0 875.378113 228.0 889.38092 120.0 935.383423 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352457 PEPMASS=370.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-D-gluconic acid (delta mass: 177.9323 Da; putative annotation: N/A; putative formula: C2H-2N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:7278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352457 SCANS=30918 57.033001 48.0 59.012402 778.0 61.986801 46.0 71.012398 252.0 73.028099 78.0 75.007301 226.0 85.027901 514.0 87.007301 109.0 89.022903 105.0 95.012398 164.0 96.958603 42.0 99.007202 278.0 103.001999 86.0 111.008202 42.0 112.984299 115.0 113.022598 999.0 115.002403 58.0 117.017799 171.0 120.8993 370.0 121.027603 95.0 124.005402 74.0 129.0177 76.0 141.014893 61.0 146.319504 48.0 156.962296 67.0 157.011505 57.0 163.0289 47.0 175.023102 139.0 222.7966 84.0 223.026993 49.0 370.967987 680.0 371.124115 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352458 PEPMASS=688.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 495.4317 Da; putative annotation: N/A; putative formula: C31H53N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:5442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352458 SCANS=30919 53.877499 133.0 56.4072 91.0 57.033501 206.0 58.031502 92.0 58.0732 94.0 59.012798 467.0 60.372101 104.0 60.373798 94.0 60.3815 95.0 61.987301 172.0 68.786301 99.0 71.012802 999.0 72.992104 160.0 73.028397 109.0 75.007797 168.0 78.9179 433.0 79.956299 107.0 80.915802 517.0 80.964203 195.0 85.028503 770.0 87.007698 417.0 90.564301 92.0 93.694603 94.0 95.441101 95.0 95.596397 92.0 99.007698 225.0 99.924698 105.0 103.069199 109.0 111.007797 323.0 112.984802 117.0 113.023598 970.0 115.4692 104.0 116.927597 220.0 118.528099 106.0 126.904099 876.0 129.018402 225.0 130.238602 92.0 139.002899 274.0 154.923904 97.0 171.029404 126.0 193.034805 129.0 303.500397 196.0 637.471313 108.0 643.114929 94.0 688.465576 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352459 PEPMASS=332.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 73.0747 Da; putative annotation: N/A; putative formula: CH7N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m2:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352459 SCANS=30920 59.008701 22.0 68.989998 744.0 73.0355 65.0 74.019699 93.0 78.954803 999.0 79.953102 167.0 80.961403 85.0 85.026001 26.0 87.005898 32.0 88.037598 153.0 88.985199 27.0 89.021599 454.0 89.0271 24.0 96.007401 25.0 96.959297 124.0 96.968597 700.0 98.023804 27.0 98.060204 110.0 102.055397 23.0 104.0345 22.0 109.028297 25.0 110.984299 134.0 112.984703 934.0 124.0065 470.0 125.022499 23.0 128.0345 126.0 129.018005 27.0 129.102402 42.0 130.086594 34.0 135.029694 31.0 140.010895 68.0 146.081207 37.0 152.994995 224.0 164.070694 75.0 170.045898 23.0 174.055099 43.0 190.051605 26.0 214.048294 92.0 218.102707 128.0 219.106506 24.0 232.902405 25.0 241.011902 99.0 251.140503 27.0 259.022308 72.0 273.038086 118.0 296.078186 37.0 301.149597 26.0 312.856506 22.0 331.094788 162.0 331.162811 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352460 PEPMASS=223.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 30.0002 Da; putative annotation: N/A; putative formula: CH3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352460 SCANS=30921 28.9876 61.0 34.9687 121.0 41.998199 876.0 42.846298 136.0 59.013802 573.0 65.013298 98.0 71.014 438.0 72.992302 113.0 79.957298 271.0 80.965797 94.0 81.174698 57.0 83.013496 62.0 84.653503 51.0 88.060303 79.0 89.025597 155.0 90.0093 96.0 90.028801 88.0 94.979797 61.0 95.0243 108.0 101.0243 113.0 101.071899 77.0 106.980698 613.0 107.4589 56.0 107.9795 52.0 113.025101 295.0 115.049698 120.0 118.981598 83.0 119.018303 84.0 119.038803 259.0 124.044098 101.0 126.008797 135.0 126.906403 108.0 136.999695 76.0 153.0401 67.0 158.022903 56.0 162.982407 57.0 169.0233 69.0 170.000702 99.0 181.074402 64.0 186.0578 64.0 186.102097 72.0 189.021698 172.0 192.962601 77.0 193.0289 123.0 195.044006 157.0 196.024902 52.0 221.062195 51.0 222.072098 77.0 223.0401 999.0 223.078293 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352461 PEPMASS=822.721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 643.6647 Da; putative annotation: N/A; putative formula: C44H85NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:6858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352461 SCANS=30922 83.012802 55.0 85.028397 99.0 87.007797 59.0 89.023499 999.0 89.028801 16.0 89.039703 10.0 95.012703 65.0 97.028503 12.0 99.007797 14.0 101.023399 867.0 101.0299 15.0 101.0345 13.0 113.014297 15.0 113.023399 458.0 119.033897 205.0 125.023804 12.0 131.0336 39.0 143.034103 58.0 149.043793 22.0 161.044495 75.0 164.058304 10.0 179.055405 22.0 237.221405 34.0 263.23761 35.0 305.036713 22.0 361.347687 27.0 378.372314 29.0 379.359802 80.0 404.389191 108.0 420.384613 27.0 538.370911 10.0 612.607178 19.0 630.611206 16.0 642.614685 12.0 660.629211 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352462 PEPMASS=453.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 320.1277 Da; putative annotation: N/A; putative formula: C18H16N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B4:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352462 SCANS=30923 50.349201 67.0 50.353298 44.0 57.034801 92.0 59.014099 162.0 72.993401 131.0 73.0299 69.0 80.9655 40.0 83.050499 42.0 85.029999 60.0 87.009003 77.0 87.045601 51.0 95.050598 47.0 99.045898 52.0 109.066597 40.0 111.045998 64.0 113.0252 63.0 115.040604 56.0 121.066803 42.0 125.0616 64.0 135.081894 63.0 151.077393 54.0 189.129501 45.0 191.108704 39.0 201.093094 45.0 215.144806 63.0 231.140198 47.0 233.156097 45.0 241.161301 54.0 259.13559 109.0 259.171112 109.0 277.145813 62.0 277.180695 58.0 285.151489 60.0 303.124298 66.0 303.161713 130.0 321.135193 56.0 321.175293 100.0 347.151215 149.0 365.117004 64.0 365.16571 153.0 379.272308 163.0 391.137604 187.0 391.27359 68.0 397.283386 51.0 409.149292 216.0 409.286285 54.0 435.129089 180.0 435.301605 58.0 453.139709 999.0 453.311798 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352463 PEPMASS=545.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 370.1063 Da; putative annotation: N/A; putative formula: C21H22O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_NC99:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352463 SCANS=30924 53.648701 36.0 56.870998 30.0 59.012199 105.0 71.012497 229.0 72.991699 74.0 75.007202 281.0 75.614197 38.0 85.028099 308.0 87.007301 63.0 91.906097 167.0 92.201103 41.0 96.958702 64.0 113.022797 478.0 139.026199 42.0 166.108795 44.0 175.025406 57.0 261.724213 46.0 268.217499 47.0 369.098114 71.0 495.89621 54.0 545.129883 999.0 545.202271 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352464 PEPMASS=901.768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.7114 Da; putative annotation: N/A; putative formula: C43H90N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-WM_n:scan:7353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352464 SCANS=30925 77.173599 46.0 85.028702 67.0 87.007401 56.0 89.023499 999.0 90.026604 68.0 95.012703 47.0 97.542503 37.0 101.023499 740.0 113.023399 414.0 114.026802 57.0 119.033997 255.0 119.446899 38.0 122.1866 42.0 131.034302 74.0 135.285507 40.0 143.033798 75.0 161.044693 52.0 167.555695 35.0 179.055496 61.0 245.415207 44.0 280.151001 35.0 280.263214 118.0 281.266693 89.0 305.039093 116.0 338.350311 43.0 365.376312 74.0 366.377899 72.0 394.375092 52.0 433.095001 46.0 437.420197 66.0 538.2854 40.0 674.641113 86.0 675.653381 407.0 693.651978 93.0 709.326477 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352465 PEPMASS=375.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTIDINE (delta mass: 133.0539 Da; putative annotation: N/A; putative formula: C8H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:Culture_Remin_F_NEG:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352465 SCANS=30926 162.840393 12.0 172.088806 18.0 230.094604 16.0 241.074005 88.0 242.082001 74.0 243.089798 999.0 254.095093 16.0 272.105286 12.0 285.100586 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352466 PEPMASS=439.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 288.0638 Da; putative annotation: N/A; putative formula: C7H18N2O6P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352466 SCANS=30927 57.034 305.0 59.013302 629.0 69.034103 124.0 71.013298 266.0 71.049698 120.0 72.992599 381.0 73.0289 393.0 75.008202 999.0 80.9645 163.0 81.033997 270.0 83.049797 136.0 85.0289 280.0 87.008301 481.0 95.049698 115.0 97.028999 179.0 97.0653 107.0 99.008202 226.0 99.044601 406.0 101.023804 321.0 107.0495 101.0 109.0653 139.0 111.008202 105.0 111.044601 208.0 113.023804 331.0 115.039497 143.0 116.9282 127.0 121.065498 166.0 123.044601 119.0 123.080902 140.0 125.023697 151.0 125.060303 109.0 133.049896 191.0 135.081604 131.0 143.034393 199.0 153.055603 105.0 157.050201 529.0 161.045502 121.0 161.097397 136.0 173.097397 122.0 175.075302 103.0 175.112701 153.0 177.091293 113.0 189.091995 110.0 201.128403 269.0 203.1073 129.0 219.139603 130.0 227.1073 104.0 227.144501 127.0 245.118103 138.0 245.155197 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352467 PEPMASS=589.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 440.2047 Da; putative annotation: N/A; putative formula: C22H32O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:11941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352467 SCANS=30928 50.9305 57.0 51.576 58.0 56.010899 57.0 59.013199 216.0 68.823502 70.0 71.013397 342.0 79.055298 74.0 80.964897 132.0 81.184196 70.0 82.352097 75.0 89.024002 567.0 93.752403 74.0 97.766701 79.0 99.080299 72.0 101.024498 116.0 112.985603 594.0 125.024696 189.0 131.035202 157.0 137.024597 279.0 155.229507 107.0 170.268097 85.0 249.149597 999.0 250.153198 149.0 267.820709 79.0 268.166412 82.0 272.529114 77.0 322.047211 82.0 323.89389 84.0 336.420898 77.0 436.596405 85.0 506.254608 92.0 562.636597 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352468 PEPMASS=447.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 282.1981 Da; putative annotation: N/A; putative formula: C20H26O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:5786 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352468 SCANS=30929 59.012501 84.0 68.996902 54.0 69.635803 128.0 69.6399 69.0 71.012497 103.0 72.991798 333.0 73.027901 59.0 75.0075 394.0 85.028297 100.0 87.007698 82.0 93.033203 46.0 95.012299 40.0 96.777603 49.0 99.0075 63.0 103.002296 56.0 105.017799 49.0 107.048798 48.0 108.0205 52.0 109.028 40.0 111.007301 69.0 113.023003 76.0 121.028099 102.0 123.0439 46.0 125.023399 42.0 130.997101 72.0 131.033295 91.0 147.043198 45.0 299.201904 67.0 311.199402 47.0 317.212189 72.0 323.203491 71.0 325.216187 51.0 329.211609 41.0 341.209991 111.0 353.212006 42.0 355.2276 61.0 357.205597 85.0 359.227295 46.0 363.195587 57.0 365.212799 42.0 367.227112 149.0 369.206787 67.0 371.1138 40.0 381.205994 63.0 383.221497 170.0 403.211395 72.0 411.21701 501.0 429.227814 705.0 447.239899 999.0 447.302795 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352469 PEPMASS=373.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 136.1974 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F9:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352469 SCANS=30930 54.209702 67.0 59.012901 136.0 61.2533 67.0 70.939903 81.0 75.008202 999.0 83.013298 87.0 85.028999 94.0 125.096802 116.0 153.203598 81.0 154.901794 104.0 163.225601 87.0 171.1026 158.0 207.864502 88.0 242.276505 84.0 249.224197 92.0 255.197006 282.0 315.253815 588.0 334.826111 92.0 373.257202 298.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352470 PEPMASS=460.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 299.1361 Da; putative annotation: N/A; putative formula: C18H23NO-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E1:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352470 SCANS=30931 49.999599 72.0 56.188499 77.0 59.013302 381.0 61.9879 255.0 71.013496 389.0 73.029297 171.0 85.029404 169.0 89.0243 216.0 91.921799 119.0 99.008904 99.0 101.024498 497.0 102.028603 111.0 109.317497 83.0 113.024902 141.0 119.259697 81.0 143.706497 100.0 161.046402 125.0 164.274796 92.0 165.091705 463.0 166.063995 269.0 166.096298 360.0 181.087204 999.0 257.009491 108.0 327.144104 220.0 328.14801 668.0 349.747314 106.0 353.345306 98.0 393.960602 102.0 460.191406 602.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352471 PEPMASS=433.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 270.1108 Da; putative annotation: N/A; putative formula: C14H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352471 SCANS=30932 51.837002 176.0 52.811798 171.0 57.033501 246.0 59.012901 772.0 71.013 576.0 72.992203 871.0 73.028603 645.0 75.007797 556.0 78.097298 194.0 83.049004 251.0 83.1493 174.0 85.028603 676.0 87.007896 797.0 87.044296 258.0 95.049301 350.0 97.028397 400.0 99.044098 456.0 101.023499 775.0 109.028297 308.0 111.008202 258.0 111.044296 497.0 113.023598 429.0 113.059799 369.0 115.039299 377.0 123.044403 340.0 125.023697 328.0 125.059799 437.0 127.0392 292.0 129.223801 205.0 131.034607 184.0 139.039703 394.0 141.054504 272.0 143.035004 222.0 145.048599 188.0 163.074799 306.0 165.054398 235.0 169.050095 228.0 172.266495 185.0 193.085693 199.0 220.746994 999.0 397.150513 334.0 401.147095 231.0 433.167206 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352472 PEPMASS=417.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 214.0628 Da; putative annotation: N/A; putative formula: C13H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run613:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352472 SCANS=30933 93.034599 275.0 107.050301 71.0 109.029602 50.0 117.034698 386.0 118.042503 149.0 119.050301 711.0 121.029503 118.0 123.045502 52.0 124.016701 66.0 133.029495 70.0 134.037399 175.0 135.045303 763.0 136.016602 64.0 137.024399 174.0 138.032501 61.0 145.029602 669.0 145.065994 88.0 150.032501 108.0 152.011505 69.0 163.003693 75.0 163.040207 122.0 164.011505 71.0 165.019302 83.0 166.027206 183.0 169.065903 44.0 171.044907 46.0 173.060806 285.0 173.496704 130.0 176.011597 42.0 177.020004 68.0 178.0271 97.0 179.035095 78.0 188.048004 100.0 191.035095 202.0 197.060806 48.0 202.078796 999.0 202.100998 98.0 203.071503 76.0 211.076706 69.0 253.0867 71.0 255.066299 118.0 269.082001 227.0 271.097595 139.0 283.061188 106.0 283.097198 136.0 283.136902 61.0 287.092285 49.0 299.092712 104.0 299.118408 68.0 325.098602 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352473 PEPMASS=375.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Asn (delta mass: 129.0422 Da; putative annotation: N/A; putative formula: C5H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352473 SCANS=30934 96.009399 128.0 114.021301 745.0 127.048599 295.0 128.037704 197.0 131.048004 999.0 224.074005 523.0 242.078705 611.0 300.740906 454.0 357.107086 825.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352474 PEPMASS=690.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 511.4601 Da; putative annotation: N/A; putative formula: C31H61NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_B1_NEG:scan:6236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352474 SCANS=30935 52.030201 45.0 57.5061 42.0 59.013802 414.0 71.014 167.0 78.959099 65.0 89.024498 292.0 95.664803 41.0 101.024696 162.0 113.024399 100.0 119.035004 118.0 152.995895 167.0 171.006897 51.0 197.191605 122.0 215.127304 49.0 227.201706 999.0 227.445206 40.0 228.205093 553.0 251.202301 276.0 252.204803 239.0 253.218094 59.0 298.237915 277.0 320.835907 42.0 528.461121 76.0 668.144592 51.0 690.433594 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352475 PEPMASS=598.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 333.1691 Da; putative annotation: N/A; putative formula: C17H23N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200429_neg_1:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352475 SCANS=30936 78.917397 71.0 79.955704 44.0 80.915398 64.0 82.1213 18.0 83.048698 20.0 85.027901 25.0 89.022598 22.0 96.958603 76.0 113.023003 22.0 119.048798 999.0 125.059303 32.0 126.903801 69.0 135.043793 406.0 139.075195 21.0 145.028397 146.0 151.076004 25.0 161.023193 306.0 222.909897 23.0 293.108093 24.0 315.136505 72.0 316.166595 170.0 332.161011 190.0 342.146515 90.0 358.140808 715.0 384.101013 23.0 436.224091 42.0 452.21991 41.0 462.202209 30.0 478.197601 252.0 598.256409 248.0 598.340515 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352476 PEPMASS=399.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352476 SCANS=30937 59.012699 44.0 68.994698 180.0 93.033203 34.0 99.007797 138.0 103.039001 30.0 112.984596 496.0 117.0336 46.0 118.0401 44.0 119.049301 592.0 119.058998 31.0 120.052498 62.0 121.028198 51.0 122.035896 53.0 123.043701 47.0 132.057098 90.0 133.064499 36.0 145.028702 936.0 146.031906 106.0 149.022903 31.0 149.059906 30.0 161.023499 24.0 161.059906 35.0 162.031296 70.0 163.039307 999.0 164.043198 109.0 173.117401 35.0 177.054504 40.0 183.101501 35.0 189.055603 28.0 195.065094 56.0 197.117096 44.0 218.232697 85.0 228.988403 27.0 256.984314 26.0 266.985291 40.0 290.984985 50.0 294.980988 29.0 297.112213 143.0 298.116089 32.0 316.983002 29.0 318.981201 28.0 331.191193 95.0 332.195496 26.0 333.169189 46.0 340.983612 119.0 341.103302 48.0 355.153503 28.0 357.170593 28.0 360.986786 41.0 378.9823 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352477 PEPMASS=206.789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 43.7275 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37a_NEG:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352477 SCANS=30938 54.1586 48.0 55.017799 50.0 57.033798 66.0 59.012901 295.0 65.002502 52.0 69.033699 62.0 71.012901 458.0 72.991997 271.0 73.028397 277.0 73.809601 51.0 75.007797 495.0 78.9179 474.0 79.956703 77.0 80.915901 643.0 80.964302 57.0 80.997498 73.0 83.012497 103.0 85.028503 510.0 87.007896 185.0 89.023399 86.0 95.012802 79.0 96.9589 302.0 96.992104 109.0 99.008003 74.0 101.023499 144.0 103.0028 74.0 110.974899 174.0 112.921898 105.0 113.015701 53.0 113.0233 329.0 115.002998 118.0 117.0186 96.0 125.872398 196.0 126.872597 291.0 127.039597 71.0 129.018402 93.0 131.034302 83.0 145.050095 64.0 147.028503 123.0 158.863205 118.0 161.841705 68.0 162.953903 78.0 163.074799 94.0 163.088196 63.0 163.112198 146.0 188.588593 48.0 206.788803 999.0 207.049805 522.0 207.066696 57.0 207.102798 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352478 PEPMASS=190.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 13.8873 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep1:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352478 SCANS=30939 57.033199 41.0 59.012402 75.0 69.033096 52.0 71.012398 109.0 72.991699 43.0 73.028 286.0 75.007301 22.0 79.955902 23.0 80.915398 25.0 80.963799 61.0 83.012398 17.0 85.028 249.0 87.007301 463.0 87.043602 47.0 87.923798 14.0 89.023003 16.0 97.028099 97.0 99.007401 17.0 101.023102 77.0 102.947403 170.0 103.002296 50.0 103.038597 12.0 111.007401 451.0 111.043701 21.0 113.023102 44.0 115.038696 35.0 117.018097 29.0 119.048698 19.0 121.028297 39.0 129.018204 80.0 129.054596 25.0 131.033905 19.0 133.049606 11.0 141.018204 17.0 146.937698 49.0 146.956696 17.0 146.974594 34.0 147.029007 13.0 147.044006 35.0 159.028793 52.0 173.045105 29.0 190.841705 12.0 190.884003 56.0 190.916504 40.0 190.965698 30.0 190.998901 21.0 191.018799 55.0 191.035995 37.0 191.055405 999.0 191.069107 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352479 PEPMASS=971.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 792.6643 Da; putative annotation: N/A; putative formula: C53H84N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SPC-WM_n:scan:6121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352479 SCANS=30940 78.776199 110.0 80.661903 151.0 83.012299 126.0 89.023598 964.0 101.023697 999.0 113.023697 693.0 117.795303 116.0 119.033897 218.0 131.033203 164.0 143.033905 131.0 144.677505 131.0 161.0448 179.0 179.056793 188.0 215.745804 241.0 215.766098 188.0 279.578094 122.0 305.019287 197.0 306.361786 129.0 347.115204 139.0 390.374603 197.0 914.229004 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352480 PEPMASS=219.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 49.0382 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352480 SCANS=30941 52.868801 34.0 53.5616 35.0 57.034199 52.0 57.069698 34.0 59.013599 231.0 63.9618 40.0 66.034599 57.0 66.398499 35.0 71.013603 62.0 72.992897 57.0 73.029404 89.0 75.044998 54.0 79.957298 151.0 80.964996 134.0 87.0084 40.0 89.024498 45.0 98.061096 485.0 99.0196 55.0 99.0644 256.0 103.627602 39.0 106.702599 38.0 115.076401 52.0 130.715195 47.0 131.0504 71.0 131.061295 45.0 131.086395 119.0 145.066406 69.0 147.045303 84.0 147.080994 79.0 157.065598 112.0 159.044601 89.0 166.123505 48.0 173.061005 48.0 175.0224 96.0 175.039703 128.0 175.052994 67.0 175.075394 999.0 175.088501 226.0 175.110504 200.0 182.985703 54.0 189.055405 71.0 201.055801 106.0 218.979507 50.0 219.011993 52.0 219.066696 826.0 219.103195 131.0 219.125 338.0 219.142395 90.0 219.174896 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352481 PEPMASS=248.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 102.8987 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:pool_P1_H1-H12_NEG:scan:3608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352481 SCANS=30942 52.961399 24.0 57.9268 21.0 68.258202 23.0 78.6782 20.0 88.836098 31.0 98.919701 21.0 111.118301 24.0 112.9851 27.0 115.156799 24.0 118.065598 182.0 128.050797 93.0 131.037796 138.0 144.0448 999.0 145.048996 49.0 146.061005 39.0 161.374893 24.0 173.522705 285.0 181.8461 23.0 195.598206 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352482 PEPMASS=300.878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE 1-PHOSPHATE (delta mass: 41.8553 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352482 SCANS=30943 75.007797 53.0 78.958 999.0 89.023399 23.0 96.9589 56.0 96.968597 745.0 105.017899 29.0 120.953499 34.0 128.033905 33.0 130.981903 19.0 136.949005 18.0 142.982498 24.0 146.044296 30.0 148.949005 266.0 154.913895 20.0 156.911499 39.0 156.998199 49.0 158.977798 24.0 164.942993 530.0 164.956604 224.0 165.039597 254.0 180.905396 22.0 182.953201 18.0 186.024307 19.0 186.937897 31.0 187.009796 50.0 198.902206 533.0 204.936005 33.0 210.9673 29.0 215.003799 29.0 216.928406 83.0 224.899307 39.0 224.965805 20.0 232.931595 291.0 233.014694 60.0 235.030304 43.0 236.872894 37.0 236.962997 26.0 236.986404 19.0 238.876999 220.0 241.011505 126.0 254.871094 694.0 254.974197 106.0 256.886902 66.0 259.022491 125.0 272.881989 315.0 272.994507 30.0 282.866913 565.0 300.851807 528.0 300.979401 19.0 301.032715 216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352483 PEPMASS=535.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 310.1205 Da; putative annotation: N/A; putative formula: C19H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:9126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352483 SCANS=30944 51.207901 38.0 54.277401 41.0 58.158298 54.0 59.012901 269.0 59.109001 47.0 60.422298 43.0 61.866001 45.0 63.4739 46.0 65.395897 42.0 71.0131 255.0 72.529999 44.0 76.825104 48.0 83.049698 173.0 88.885902 45.0 89.023903 409.0 91.912399 78.0 91.914703 65.0 101.0242 104.0 109.029404 285.0 112.985497 123.0 113.0243 79.0 116.745796 51.0 118.345802 48.0 121.029503 174.0 121.870697 56.0 130.962097 48.0 141.615997 52.0 147.044998 341.0 149.0457 103.0 163.0401 99.0 169.014297 57.0 189.055893 97.0 205.050797 131.0 205.087006 206.0 219.102798 61.0 219.702606 63.0 226.516006 64.0 231.066498 142.0 249.9888 53.0 251.993393 60.0 326.116211 151.0 327.129089 57.0 341.139313 447.0 345.528992 49.0 353.103394 200.0 354.106201 73.0 357.192108 90.0 385.129211 999.0 386.133209 227.0 532.480713 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352484 PEPMASS=505.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 268.1471 Da; putative annotation: N/A; putative formula: C11H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ74_neg_1:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352484 SCANS=30945 57.033699 321.0 59.0131 674.0 61.466599 142.0 61.715199 109.0 69.033699 160.0 71.013 258.0 72.992203 375.0 73.028603 420.0 79.956497 208.0 80.9645 215.0 83.049202 166.0 85.028603 264.0 87.007896 345.0 87.044296 172.0 95.048897 162.0 96.959396 495.0 97.028702 122.0 97.064697 117.0 99.0438 176.0 109.029297 111.0 109.064903 191.0 111.044197 138.0 115.039597 105.0 116.927803 199.0 123.080498 187.0 125.023598 145.0 125.059898 155.0 135.080597 123.0 139.075394 131.0 151.110901 106.0 153.091293 127.0 161.095993 112.0 163.075394 142.0 165.091705 119.0 167.107697 138.0 173.097107 126.0 175.113098 150.0 196.551697 111.0 203.106796 180.0 225.167801 265.0 285.152802 122.0 303.154205 143.0 333.333496 109.0 355.232391 125.0 358.956085 102.0 385.210114 127.0 399.219604 275.0 417.228088 218.0 461.226715 334.0 505.209991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352485 PEPMASS=447.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 90.0395 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352485 SCANS=30946 57.0336 169.0 59.012901 453.0 59.183998 148.0 65.993103 139.0 69.0336 137.0 71.012802 376.0 72.992203 536.0 73.028503 473.0 75.007599 750.0 78.984703 151.0 85.028503 420.0 87.008003 296.0 89.023102 163.0 95.0495 172.0 97.028702 255.0 99.007698 207.0 99.044403 377.0 101.023499 267.0 104.412598 149.0 110.023399 227.0 111.044502 262.0 113.023399 273.0 113.060204 186.0 115.038803 242.0 123.044197 327.0 123.0812 173.0 125.023102 245.0 125.060097 249.0 127.039001 281.0 135.080002 191.0 137.059906 215.0 139.039505 284.0 153.092102 158.0 157.051102 149.0 163.076599 229.0 189.125397 179.0 190.929901 137.0 191.071503 158.0 211.0569 181.0 218.858597 999.0 218.884094 417.0 219.102798 157.0 273.683807 160.0 303.155304 273.0 379.140411 259.0 403.190186 191.0 411.164398 277.0 413.89209 162.0 429.168915 228.0 447.181885 703.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352486 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 249.0812 Da; putative annotation: N/A; putative formula: C7H16N5OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06302018-3:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352486 SCANS=30947 65.010002 50.0 66.000603 21.0 67.260002 21.0 71.012299 21.0 72.827202 21.0 73.168503 21.0 74.544296 21.0 74.982498 21.0 86.991096 50.0 90.1409 21.0 92.025803 143.0 98.027702 21.0 106.044502 21.0 107.039703 21.0 109.396698 21.0 115.086998 21.0 116.017197 21.0 117.076401 21.0 128.996994 21.0 132.051697 21.0 133.016998 71.0 134.052902 50.0 134.636993 21.0 135.032104 999.0 135.628204 21.0 135.896301 21.0 136.377304 21.0 136.603195 21.0 136.778198 21.0 136.925201 21.0 137.220993 21.0 137.340103 21.0 137.469193 21.0 137.659607 21.0 188.046906 50.0 248.067398 71.0 256.493408 21.0 258.398285 21.0 260.048401 21.0 282.309692 21.0 283.038391 21.0 292.796814 21.0 304.895691 21.0 317.986786 21.0 326.450287 21.0 342.732697 21.0 350.105286 21.0 382.887085 21.0 384.092407 435.0 384.252899 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352487 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 288.1728 Da; putative annotation: N/A; putative formula: C18H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_18:scan:3938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352487 SCANS=30948 55.017899 178.0 57.0336 102.0 59.012901 165.0 71.012802 114.0 73.028503 999.0 75.007896 120.0 79.9561 256.0 80.964104 322.0 83.012802 107.0 85.028603 111.0 87.007797 104.0 87.044296 231.0 97.028397 104.0 99.007797 161.0 101.023499 119.0 109.064903 95.0 111.007698 96.0 111.044098 138.0 113.023399 184.0 113.059196 124.0 121.065002 104.0 123.080704 99.0 125.023903 115.0 125.059601 115.0 127.039299 104.0 135.080399 104.0 139.038895 101.0 147.080399 122.0 153.055298 130.0 167.070602 106.0 177.091904 94.0 179.070801 100.0 217.123505 91.0 219.039307 456.0 259.131592 104.0 269.152496 112.0 273.149414 116.0 285.149994 117.0 285.18689 143.0 287.165314 115.0 297.149597 138.0 329.1763 282.0 331.155396 95.0 341.139709 133.0 343.191101 94.0 361.161194 94.0 361.203613 184.0 373.161102 330.0 405.188202 325.0 481.208801 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352488 PEPMASS=866.716 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.6599 Da; putative annotation: N/A; putative formula: C44H85N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:6150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352488 SCANS=30949 78.345398 31.0 78.958298 185.0 83.013 30.0 85.028702 113.0 87.008003 54.0 89.023598 999.0 95.013199 40.0 96.968803 45.0 100.932503 35.0 101.023598 934.0 113.023697 491.0 115.920502 40.0 119.033897 260.0 131.034393 60.0 136.430801 30.0 140.491806 28.0 143.034393 77.0 150.753601 30.0 152.995193 416.0 161.044693 79.0 179.055206 45.0 249.666702 33.0 281.248901 42.0 283.264191 780.0 283.298004 59.0 305.023987 81.0 359.29541 245.0 377.339203 34.0 378.377106 38.0 379.359985 37.0 401.987701 34.0 404.389313 62.0 419.257599 126.0 437.269714 66.0 496.469604 27.0 658.614624 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352489 PEPMASS=809.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.0313 Da; putative annotation: N/A; putative formula: C28H22O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-WM_n:scan:6496 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352489 SCANS=30950 83.012901 46.0 85.028503 99.0 87.007698 53.0 89.018997 20.0 89.023499 999.0 89.030098 19.0 90.026901 12.0 92.301697 10.0 95.012802 61.0 97.028503 11.0 101.017403 14.0 101.023399 834.0 113.014397 12.0 113.023499 432.0 113.0326 14.0 119.033897 173.0 131.034195 40.0 143.034103 64.0 149.044693 22.0 161.044693 67.0 179.055893 25.0 237.221695 50.0 263.238403 29.0 305.047485 52.0 347.332489 18.0 364.358612 34.0 365.340698 86.0 390.373901 110.0 406.369995 19.0 414.065613 11.0 549.852112 10.0 598.588928 13.0 614.584778 11.0 616.604492 15.0 646.612671 84.0 647.621704 15.0 715.469421 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352490 PEPMASS=469.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 100.0072 Da; putative annotation: N/A; putative formula: C4H5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352490 SCANS=30951 59.013901 388.0 63.618401 34.0 63.788399 36.0 66.199303 33.0 68.998596 37.0 71.013802 301.0 72.992996 74.0 73.029404 40.0 75.008797 207.0 78.3853 32.0 78.959099 494.0 85.029404 173.0 87.008797 84.0 89.0243 69.0 89.9132 30.0 91.460602 172.0 95.014 52.0 96.959999 93.0 96.969498 172.0 99.008797 76.0 101.024101 41.0 113.024498 150.0 121.029503 999.0 129.018906 39.0 169.946304 35.0 191.0513 42.0 231.050705 77.0 249.061493 746.0 312.987396 47.0 333.516388 44.0 355.692688 39.0 371.100006 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352491 PEPMASS=377.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 184.1102 Da; putative annotation: N/A; putative formula: C10H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A9_Peach_Peach1:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352491 SCANS=30952 57.033501 82.0 59.013199 748.0 61.286201 77.0 62.634102 70.0 71.0131 418.0 73.029198 367.0 80.401604 75.0 83.050102 148.0 83.281097 75.0 85.0289 113.0 87.044502 95.0 89.0242 405.0 97.029503 104.0 101.024399 119.0 109.029503 180.0 113.024696 137.0 126.113403 82.0 129.056198 103.0 143.070694 999.0 143.147293 85.0 149.0242 90.0 154.3591 92.0 155.107697 440.0 175.097504 102.0 179.035004 114.0 181.049194 126.0 201.115494 113.0 217.108398 139.0 217.181305 91.0 331.175507 100.0 377.140411 201.0 377.216797 327.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352492 PEPMASS=247.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 158.0944 Da; putative annotation: N/A; putative formula: C8H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_G1:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352492 SCANS=30953 59.0131 548.0 62.918098 79.0 63.319599 74.0 67.905998 87.0 71.579201 89.0 72.989098 94.0 72.992401 629.0 73.028999 91.0 73.937897 84.0 73.991997 81.0 75.008301 194.0 80.906898 102.0 83.049698 241.0 89.023903 112.0 113.096901 999.0 125.097 411.0 125.306099 109.0 132.045502 99.0 141.091995 369.0 201.113297 162.0 211.096893 249.0 226.699097 104.0 229.1073 207.0 246.981598 116.0 247.025406 206.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352493 PEPMASS=397.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 96.9646 Da; putative annotation: N/A; putative formula: C3HNO-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201905_SW_2676_neg:scan:3894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352493 SCANS=30954 52.8349 44.0 54.816101 46.0 58.2141 51.0 59.013302 193.0 61.028999 114.0 61.987999 51.0 62.354301 43.0 71.013496 88.0 72.992798 67.0 74.105003 49.0 76.166496 63.0 79.957199 225.0 80.709396 53.0 80.712196 48.0 80.964897 156.0 87.008499 113.0 95.952202 139.0 96.960098 999.0 99.112099 47.0 101.024399 62.0 105.087502 49.0 111.680901 44.0 115.040199 52.0 125.0242 59.0 143.0345 58.0 161.126297 48.0 181.086807 64.0 182.354004 51.0 191.056503 71.0 205.258194 52.0 208.032104 130.0 227.378098 61.0 233.451004 58.0 265.03891 242.0 273.252289 60.0 289.072296 56.0 317.066498 89.0 317.139099 76.0 396.640106 584.0 397.062195 79.0 397.137604 398.0 397.183105 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352494 PEPMASS=1454.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1275.12 Da; putative annotation: N/A; putative formula: C80H146N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SPC-WM_n:scan:5105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352494 SCANS=30955 85.028702 76.0 89.018799 85.0 89.023804 887.0 95.685898 78.0 101.023598 999.0 113.023499 515.0 113.540001 85.0 115.524803 77.0 117.203003 65.0 119.033897 287.0 120.2174 68.0 131.0345 91.0 143.034607 122.0 159.396805 78.0 161.044601 92.0 168.104996 83.0 179.057205 95.0 212.462799 626.0 250.240601 83.0 281.24881 100.0 283.264191 212.0 303.232605 110.0 305.046997 166.0 305.248688 775.0 306.251587 318.0 376.847107 81.0 435.615692 86.0 564.536316 309.0 605.786072 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352495 PEPMASS=258.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 109.0473 Da; putative annotation: N/A; putative formula: C6H8NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S3_W1:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352495 SCANS=30956 59.014099 999.0 60.017899 191.0 73.029198 125.0 82.028297 14.0 88.041 145.0 88.049004 29.0 89.026604 116.0 89.042999 87.0 108.0448 72.0 112.041603 65.0 120.044197 101.0 121.030701 85.0 121.054199 51.0 122.060303 43.0 125.041901 52.0 135.031693 54.0 139.050797 236.0 150.056503 245.0 151.048706 28.0 154.033005 57.0 154.067902 210.0 156.070099 19.0 166.042801 40.0 166.054596 60.0 168.068604 280.0 172.0755 81.0 182.055405 42.0 184.060898 63.0 187.058701 158.0 199.057205 109.0 210.082306 89.0 212.103104 179.0 213.118195 67.0 214.036407 34.0 214.128403 180.0 258.107788 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352496 PEPMASS=181.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 30.0088 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352496 SCANS=30957 23.2773 37.0 29.0093 57.0 29.098101 19.0 49.9193 27.0 50.409901 39.0 54.7565 76.0 55.026699 67.0 59.013802 379.0 65.998398 111.0 71.014603 288.0 73.0298 64.0 73.567398 40.0 79.957802 136.0 80.011597 105.0 80.9673 58.0 81.0457 52.0 81.466904 30.0 89.020897 134.0 89.226799 43.0 95.024498 42.0 102.010002 128.0 102.279198 22.0 104.499199 70.0 108.008797 43.0 113.025597 72.0 115.013901 37.0 121.050903 72.0 126.010399 999.0 126.341698 30.0 127.013702 199.0 127.128502 18.0 129.562302 37.0 129.828003 22.0 130.550598 87.0 141.020599 106.0 142.016693 81.0 151.030106 51.0 153.021896 55.0 154.022705 64.0 179.025696 81.0 179.307999 24.0 179.895401 113.0 180.032806 230.0 180.052902 58.0 180.249893 22.0 180.320297 33.0 180.4431 18.0 180.8414 18.0 181.016403 79.0 181.034103 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352497 PEPMASS=797.709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 618.6534 Da; putative annotation: N/A; putative formula: C40H82N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:6822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352497 SCANS=30958 76.143204 15.0 78.958099 69.0 82.544998 15.0 83.012802 48.0 85.028603 104.0 87.008003 80.0 89.017097 28.0 89.023499 999.0 89.029999 14.0 90.026703 78.0 95.012901 73.0 101.023399 823.0 101.031097 34.0 102.026604 75.0 113.023399 404.0 114.027 43.0 119.033897 196.0 120.037399 20.0 125.023903 23.0 131.034103 43.0 143.034195 61.0 161.044998 60.0 165.609299 18.0 168.042404 161.0 179.054001 22.0 237.221603 22.0 294.375397 18.0 305.055908 51.0 352.753113 17.0 353.342987 29.0 354.344391 39.0 360.342712 16.0 378.373505 58.0 379.37619 63.0 605.604919 30.0 635.609375 75.0 797.651672 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352498 PEPMASS=176.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 13.8397 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352498 SCANS=30959 55.0187 21.0 57.0345 70.0 58.005901 33.0 59.013699 685.0 59.037201 18.0 69.034698 37.0 71.013901 185.0 72.993103 43.0 73.029602 240.0 75.008797 127.0 81.034698 26.0 83.014 73.0 84.987602 17.0 85.029602 999.0 85.070198 20.0 86.001099 84.0 87.008797 226.0 87.045197 34.0 89.024498 37.0 97.029503 42.0 99.008904 60.0 99.045303 35.0 101.024498 248.0 103.0037 35.0 112.016602 32.0 115.0401 52.0 115.076599 22.0 116.928497 26.0 117.019402 28.0 122.906799 21.0 127.040199 31.0 129.019501 35.0 131.035202 26.0 132.896606 215.0 132.972305 30.0 133.029694 19.0 140.917801 46.0 140.952698 17.0 141.868301 556.0 145.050903 69.0 159.029999 18.0 159.878998 173.0 160.842194 75.0 176.837296 53.0 176.887497 146.0 176.901596 734.0 177.040802 209.0 177.055695 22.0 177.077103 341.0 177.092102 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352499 PEPMASS=643.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 302.4511 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000785:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352499 SCANS=30960 50.205399 36.0 53.857399 36.0 59.012501 264.0 60.6483 39.0 61.9869 53.0 63.9291 37.0 64.874199 35.0 69.423302 37.0 71.012398 60.0 84.989098 999.0 89.022903 184.0 92.926697 82.0 93.351799 36.0 97.714996 132.0 99.406403 38.0 101.023003 155.0 105.625 36.0 112.733299 40.0 113.0233 69.0 120.110001 37.0 152.994293 239.0 179.055695 70.0 213.619095 56.0 232.889496 36.0 241.217102 40.0 255.231903 136.0 272.975311 39.0 277.37381 37.0 279.232208 169.0 280.237396 40.0 281.248413 319.0 282.252686 60.0 283.265198 54.0 303.232086 212.0 305.217712 51.0 306.219086 72.0 325.200714 48.0 327.218109 47.0 336.767212 37.0 337.207306 37.0 339.201599 519.0 341.108185 191.0 345.226501 52.0 349.729797 36.0 353.188904 37.0 363.932587 36.0 481.446991 48.0 561.410095 132.0 607.459412 92.0 643.387329 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352500 PEPMASS=245.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.0065 Da; putative annotation: N/A; putative formula: C4HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352500 SCANS=30961 51.488998 52.0 51.669399 54.0 53.427502 52.0 61.988201 125.0 65.003197 67.0 65.732201 62.0 65.748497 61.0 67.658798 77.0 68.815399 67.0 73.710999 59.0 79.957603 389.0 93.035202 939.0 102.340202 75.0 121.030502 999.0 122.338898 65.0 132.719803 70.0 134.815903 80.0 151.065201 584.0 159.8647 81.0 166.088196 100.0 228.6315 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352501 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run104:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352501 SCANS=30962 71.013802 12.0 89.024399 21.0 101.024498 12.0 113.024597 13.0 132.021805 12.0 134.037399 52.0 149.060898 22.0 160.016693 279.0 174.017105 26.0 175.0401 999.0 176.048004 11.0 191.056198 35.0 191.071396 26.0 192.059692 24.0 193.050598 271.0 193.060501 44.0 202.0271 13.0 202.078796 39.0 217.050705 88.0 235.061203 61.0 265.071808 36.0 295.082306 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352502 PEPMASS=253.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 76.0166 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_4_Col_Amb_0h_5ul_ddms2:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352502 SCANS=30963 52.0009 102.0 57.09 109.0 59.012901 804.0 61.9874 261.0 62.813099 106.0 65.789001 103.0 67.260498 106.0 69.466499 132.0 70.160103 93.0 71.012901 644.0 71.389397 109.0 73.925598 110.0 75.007896 131.0 81.101898 105.0 87.007797 308.0 89.023499 481.0 96.959198 999.0 97.278801 103.0 101.023499 248.0 103.919403 283.0 104.388 124.0 105.290901 113.0 106.895103 143.0 113.023499 419.0 119.033997 129.0 129.253998 121.0 152.578293 126.0 163.000198 107.0 166.955795 107.0 173.117905 325.0 223.006805 133.0 240.357101 118.0 253.075394 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352503 PEPMASS=1431.67 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 1090.5644 Da; putative annotation: N/A; putative formula: C48H82N8O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E6_RE6_01_8380:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352503 SCANS=30964 83.014397 31.0 85.032501 113.0 89.023804 123.0 99.007797 49.0 101.021698 77.0 113.026199 228.0 114.031197 31.0 119.034698 153.0 125.027397 80.0 127.039497 57.0 131.035599 648.0 143.032394 199.0 145.045303 101.0 149.0457 124.0 161.043793 127.0 161.222305 39.0 179.053894 143.0 205.071701 107.0 221.071594 87.0 263.078186 218.0 277.088501 72.0 301.032593 34.0 302.131409 29.0 323.099609 97.0 337.113403 186.0 346.667603 47.0 347.099213 73.0 367.073914 35.0 380.123291 47.0 391.317688 35.0 407.30481 32.0 409.133514 157.0 427.153107 70.0 439.314606 29.0 469.156586 999.0 470.157806 54.0 471.161011 32.0 471.315308 43.0 499.177307 32.0 519.332886 133.0 523.168701 31.0 542.196411 34.0 559.176392 62.0 566.309875 33.0 764.455078 31.0 843.444214 536.0 1385.628296 742.0 1386.50293 32.0 1386.617188 570.0 1387.631836 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352504 PEPMASS=549.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 356.1994 Da; putative annotation: N/A; putative formula: C15H28N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:4004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352504 SCANS=30965 55.017799 226.0 57.033501 87.0 59.012798 199.0 71.012604 112.0 73.024597 100.0 73.028503 999.0 75.007599 113.0 78.917801 95.0 78.958298 375.0 79.956497 429.0 80.964203 542.0 81.033302 105.0 83.049004 84.0 84.3983 79.0 85.028099 164.0 87.007401 112.0 87.044098 193.0 93.033302 105.0 95.048798 101.0 96.968498 81.0 97.028297 187.0 97.999702 106.0 99.007698 190.0 99.043701 148.0 101.0233 123.0 107.048897 86.0 109.027901 82.0 111.007401 83.0 113.023201 153.0 113.059097 86.0 123.0438 101.0 125.0233 166.0 126.903999 119.0 129.018494 84.0 137.095901 100.0 139.038803 133.0 139.075607 128.0 149.095505 87.0 151.038895 133.0 151.075806 113.0 165.054398 153.0 165.091507 108.0 175.075607 134.0 176.266098 83.0 207.202194 81.0 225.869003 114.0 225.890701 117.0 355.190796 113.0 430.428986 84.0 519.226013 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352505 PEPMASS=682.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 341.0227 Da; putative annotation: N/A; putative formula: C15H11N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:5090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352505 SCANS=30966 71.011902 49.0 72.012497 49.0 73.027397 172.0 74.036102 49.0 83.008904 115.0 87.007301 57.0 89.021896 172.0 91.915802 49.0 97.026802 49.0 99.042999 49.0 101.026299 287.0 102.027496 49.0 107.033096 49.0 113.022102 172.0 114.020798 49.0 117.011497 49.0 119.031403 49.0 119.511803 49.0 120.039299 49.0 121.051498 49.0 121.883301 49.0 125.0187 57.0 129.019501 49.0 131.030701 115.0 133.044403 49.0 135.709595 49.0 141.017502 57.0 143.033997 230.0 144.0392 57.0 147.024796 57.0 149.030396 57.0 159.024994 115.0 160.026199 57.0 161.042892 773.0 162.048492 287.0 177.039307 115.0 178.0392 57.0 179.057098 999.0 180.057007 115.0 237.055206 57.0 261.075104 57.0 263.07489 172.0 280.076904 57.0 281.082092 115.0 323.099487 57.0 339.091187 57.0 340.111603 57.0 341.104889 172.0 342.118011 115.0 531.9953 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352506 PEPMASS=505.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 330.3288 Da; putative annotation: N/A; putative formula: C24H42) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T7_Pre:scan:13492 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352506 SCANS=30967 51.6959 43.0 51.848701 43.0 53.1544 46.0 59.0131 271.0 60.697701 46.0 61.987801 53.0 71.013199 227.0 73.308899 66.0 74.917503 51.0 75.008202 215.0 77.764 48.0 78.682899 60.0 82.898903 48.0 85.029099 345.0 87.0084 101.0 89.024101 101.0 95.013603 106.0 96.172897 51.0 99.008499 107.0 108.064003 57.0 113.0243 458.0 115.232597 60.0 118.859001 55.0 141.185593 62.0 152.995895 68.0 164.203506 70.0 171.811493 63.0 171.818405 60.0 175.024796 84.0 201.710403 57.0 202.878006 57.0 213.722 56.0 216.608795 61.0 224.483795 59.0 232.085098 61.0 249.061295 73.0 255.232697 999.0 255.244995 86.0 256.236694 135.0 277.216705 393.0 279.233093 165.0 424.27179 63.0 459.348114 75.0 461.326508 158.0 467.155609 70.0 472.017395 65.0 505.302002 270.0 505.351593 236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352507 PEPMASS=575.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 396.1141 Da; putative annotation: N/A; putative formula: C13H16N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:4048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352507 SCANS=30968 59.012901 11.0 59.017502 34.0 71.013802 93.0 101.023598 104.0 113.0233 117.0 125.024498 173.0 131.033203 34.0 133.026596 17.0 143.033997 18.0 145.096405 53.0 154.058304 55.0 161.022797 999.0 161.043503 131.0 177.053604 39.0 179.032501 79.0 179.053406 89.0 203.034897 63.0 221.063599 219.0 245.047302 58.0 249.054901 46.0 251.0784 47.0 323.094513 106.0 353.098114 28.0 383.123505 173.0 425.106812 152.0 434.138306 92.0 436.124115 123.0 443.131805 263.0 485.125793 567.0 485.154602 65.0 515.137512 868.0 545.173889 344.0 575.085876 71.0 575.144409 353.0 575.172119 865.0 575.198975 441.0 575.231689 212.0 575.256897 159.0 575.281616 212.0 575.311279 318.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352508 PEPMASS=723.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 510.1017 Da; putative annotation: N/A; putative formula: C36H10N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:6256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352508 SCANS=30969 204.709396 55.0 290.494507 75.0 361.151398 86.0 376.405212 64.0 433.055115 480.0 509.084412 77.0 659.753418 65.0 661.133301 289.0 679.14502 999.0 680.15332 101.0 705.111023 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352509 PEPMASS=537.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 317.1848 Da; putative annotation: N/A; putative formula: C16H31NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352509 SCANS=30970 59.013599 127.0 59.699001 29.0 71.013702 22.0 83.013702 28.0 89.024399 301.0 100.040298 118.0 101.017601 12.0 101.024399 325.0 101.0718 40.0 119.034897 999.0 124.040497 10.0 127.051102 23.0 128.035507 13.0 140.035797 12.0 142.051102 84.0 145.061798 17.0 153.066696 38.0 160.061401 24.0 166.050995 11.0 180.113907 12.0 198.124695 58.0 202.072098 21.0 220.082596 174.0 226.072098 49.0 242.1147 29.0 295.178192 82.0 303.18219 14.0 321.191986 30.0 339.166901 18.0 436.219299 11.0 449.25119 54.0 475.231506 78.0 493.242401 146.0 519.257812 110.0 537.268127 522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352510 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 320.1263 Da; putative annotation: N/A; putative formula: C12H17N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352510 SCANS=30971 57.0336 211.0 59.012901 555.0 69.033501 177.0 71.012703 277.0 72.991997 701.0 73.028603 372.0 75.007698 382.0 78.918198 240.0 83.012802 153.0 83.049301 145.0 85.028503 393.0 87.007896 484.0 87.044098 163.0 89.849602 152.0 97.028397 317.0 99.007698 140.0 99.044296 288.0 101.0233 351.0 110.023598 189.0 111.044403 237.0 112.984901 141.0 113.023399 297.0 113.059998 138.0 115.039101 268.0 115.919899 196.0 116.927597 368.0 123.044098 231.0 125.0233 166.0 135.044601 144.0 137.059906 247.0 138.055099 134.0 139.039703 128.0 145.050598 126.0 149.059998 199.0 153.054596 203.0 160.842102 236.0 163.075607 263.0 165.054596 191.0 169.049301 162.0 173.097702 139.0 177.091095 168.0 187.0746 127.0 205.087799 131.0 215.107101 168.0 220.725204 372.0 220.750305 222.0 231.100494 163.0 247.099106 138.0 439.170013 143.0 483.15979 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352511 PEPMASS=511.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 378.1698 Da; putative annotation: N/A; putative formula: C21H22N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:231010_NEG_B0:scan:3694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352511 SCANS=30972 56.798199 38.0 56.802399 40.0 57.034901 90.0 59.014099 153.0 69.035004 34.0 71.014297 52.0 71.050499 55.0 72.993401 112.0 73.0298 105.0 83.050697 68.0 85.0298 82.0 87.009102 109.0 87.045601 66.0 97.029701 51.0 97.066704 34.0 99.009102 45.0 99.0457 60.0 101.024696 40.0 109.066498 44.0 111.045898 59.0 113.025101 67.0 115.040497 69.0 116.929001 97.0 121.066704 47.0 123.082199 54.0 125.025101 42.0 125.061897 51.0 135.082306 50.0 137.061493 45.0 137.098099 44.0 139.040604 38.0 139.076996 50.0 149.098007 43.0 151.077301 46.0 153.093201 35.0 161.097794 34.0 163.1138 41.0 165.093002 43.0 189.093307 34.0 191.108505 36.0 215.1082 35.0 273.187012 52.0 317.212891 41.0 361.204498 42.0 405.188995 66.0 423.201385 53.0 449.187714 134.0 467.19339 191.0 493.176605 192.0 511.192993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352512 PEPMASS=852.689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 673.6333 Da; putative annotation: N/A; putative formula: C40H79N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray028_MX746019_negLIPIDS_13-013:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352512 SCANS=30973 59.014198 134.0 71.014 96.0 89.015999 28.0 89.024803 225.0 89.031303 34.0 101.025002 95.0 113.024399 82.0 119.035004 111.0 161.046295 35.0 179.054794 89.0 179.061401 29.0 355.320312 36.0 395.389496 47.0 395.3992 32.0 410.362793 224.0 410.375885 38.0 411.361389 36.0 636.59198 29.0 636.599182 40.0 816.522705 31.0 816.537476 31.0 816.560425 35.0 816.576294 37.0 816.589783 48.0 816.608276 45.0 816.656189 999.0 816.705322 74.0 816.720398 63.0 817.567505 45.0 817.592285 25.0 817.618713 44.0 817.660278 640.0 817.69397 72.0 817.710571 55.0 817.718872 53.0 817.734375 28.0 818.660889 219.0 818.673218 136.0 818.692505 37.0 818.721313 30.0 819.660278 34.0 819.672119 34.0 852.537415 33.0 852.557678 45.0 852.58197 47.0 852.593872 35.0 852.633484 873.0 852.672974 78.0 852.686829 70.0 852.698486 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352513 PEPMASS=279.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_37b_NEG:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352513 SCANS=30974 55.7066 32.0 57.033501 73.0 59.012798 137.0 68.933601 33.0 70.507401 35.0 71.012802 92.0 72.991798 71.0 73.028503 147.0 73.563202 35.0 75.007698 110.0 78.917801 140.0 80.915604 46.0 80.964203 155.0 81.033501 89.0 83.012802 71.0 83.049599 43.0 85.028297 159.0 87.007797 594.0 89.023201 41.0 93.679802 34.0 96.9524 77.0 96.959 999.0 97.028702 80.0 99.007599 77.0 101.023598 80.0 109.028297 87.0 110.023399 76.0 113.023598 56.0 115.038803 107.0 124.076202 56.0 125.024002 71.0 136.876404 44.0 137.058701 38.0 138.055099 53.0 159.029099 71.0 189.090302 38.0 191.142105 50.0 203.523895 41.0 207.076004 39.0 217.098495 49.0 221.066193 54.0 225.094498 80.0 232.875 104.0 235.134094 66.0 250.885803 62.0 253.300995 50.0 279.105988 332.0 279.161011 81.0 279.197998 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352514 PEPMASS=230.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085632:QExHF03_HPLC_0000219:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352514 SCANS=30975 50.3353 105.0 57.576199 118.0 57.808701 128.0 59.0135 196.0 64.393204 103.0 67.320297 95.0 69.978897 100.0 70.544197 98.0 73.340897 93.0 73.3936 106.0 75.962196 94.0 76.273598 96.0 76.590897 108.0 76.727203 92.0 76.842003 115.0 83.050201 145.0 86.617302 97.0 89.024498 935.0 94.279503 106.0 96.960098 115.0 101.024498 198.0 102.784599 98.0 103.920403 621.0 105.9683 94.0 111.316803 104.0 113.024597 201.0 119.035103 455.0 120.651604 99.0 121.325897 112.0 122.894402 999.0 123.455498 108.0 125.857803 106.0 129.651596 96.0 131.014999 93.0 134.641205 103.0 143.035004 115.0 145.452805 92.0 148.983505 106.0 176.904907 136.0 179.056396 138.0 188.998703 649.0 200.164795 109.0 207.486298 106.0 208.556702 109.0 208.626297 436.0 208.634903 730.0 208.639999 620.0 225.080399 540.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352515 PEPMASS=502.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 353.1472 Da; putative annotation: N/A; putative formula: C17H23NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G11:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352515 SCANS=30976 56.298199 118.0 57.1502 112.0 59.013 418.0 60.5397 126.0 63.315899 140.0 69.708099 159.0 71.013199 373.0 78.550102 165.0 89.024002 999.0 97.029297 163.0 99.008499 269.0 101.024399 183.0 107.2342 144.0 125.024399 634.0 131.035507 171.0 150.5905 138.0 165.091599 238.0 233.066193 338.0 246.126404 176.0 246.229004 172.0 293.088715 570.0 341.195312 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352516 PEPMASS=400.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.0194 Da; putative annotation: N/A; putative formula: C8H7N5O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON4_neg-milk:scan:3432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352516 SCANS=30977 44.997299 93.0 59.010899 231.0 60.019199 27.0 61.986099 174.0 71.011703 166.0 72.019501 41.0 72.769302 14.0 73.029602 41.0 85.027199 209.0 86.029297 134.0 87.007103 99.0 88.010201 14.0 88.753998 14.0 89.023003 614.0 90.0243 180.0 95.015999 14.0 97.026604 27.0 98.027199 14.0 99.007797 27.0 101.0233 186.0 102.034401 14.0 107.035797 14.0 111.004898 27.0 112.006699 27.0 112.679901 27.0 113.0233 999.0 114.026604 503.0 115.034302 14.0 117.020401 14.0 119.034203 244.0 120.0345 69.0 125.024696 14.0 126.023003 14.0 129.0177 27.0 130.012497 14.0 131.031998 69.0 132.039398 27.0 143.0354 27.0 144.035599 27.0 147.029602 27.0 149.042206 27.0 150.045807 14.0 159.028305 41.0 160.031204 27.0 161.046204 74.0 162.050003 41.0 179.052994 184.0 180.058594 163.0 220.054199 14.0 380.973602 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352517 PEPMASS=311.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 100.105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_E6:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352517 SCANS=30978 52.0485 103.0 56.406601 108.0 59.013199 544.0 71.013298 352.0 73.012604 98.0 73.029099 196.0 85.029297 331.0 87.0084 125.0 99.045197 789.0 101.0242 790.0 104.0457 120.0 113.0252 170.0 113.0979 111.0 115.0765 456.0 117.108902 115.0 125.097 177.0 139.077103 130.0 141.092697 126.0 147.984802 129.0 165.092102 149.0 191.739807 132.0 205.087601 269.0 291.180786 797.0 293.17569 286.0 311.126801 270.0 311.187714 999.0 311.222412 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352518 PEPMASS=348.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Etodolac (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352518 SCANS=30979 54.1064 60.0 55.2616 67.0 58.239201 62.0 64.020897 52.0 64.275101 60.0 67.912201 56.0 84.110603 62.0 86.856102 56.0 91.621101 55.0 100.366699 58.0 113.743797 55.0 126.219498 58.0 161.783997 58.0 222.226303 152.0 244.097504 158.0 274.144989 79.0 286.146301 60.0 288.124207 168.0 304.155914 999.0 348.142609 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352519 PEPMASS=367.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 190.0858 Da; putative annotation: N/A; putative formula: C9H10N4O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352519 SCANS=30980 51.420101 90.0 56.412899 77.0 59.012699 217.0 68.679298 89.0 70.415298 90.0 71.012604 256.0 72.991898 246.0 73.028198 134.0 75.0075 240.0 78.494003 75.0 80.751503 82.0 83.012604 165.0 83.049202 97.0 83.310699 88.0 85.028397 600.0 87.0075 278.0 87.983803 85.0 89.023201 97.0 95.012604 137.0 96.544998 81.0 99.007599 304.0 101.023399 147.0 111.007698 121.0 112.015602 123.0 113.023399 361.0 127.039001 379.0 129.018295 86.0 175.734802 80.0 189.040298 157.0 202.071594 143.0 207.085205 108.0 214.2155 83.0 217.485306 430.0 217.498306 999.0 232.136795 85.0 247.129501 880.0 274.049103 96.0 275.077209 285.0 305.088013 104.0 331.151794 687.0 367.124603 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352520 PEPMASS=797.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 618.1997 Da; putative annotation: N/A; putative formula: C28H34N4O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352520 SCANS=30981 89.022301 11.0 119.034401 22.0 143.034195 10.0 145.093002 14.0 161.045898 18.0 179.056396 122.0 221.067795 213.0 305.076691 15.0 323.098297 16.0 332.093414 16.0 341.106201 48.0 383.117615 133.0 413.125305 94.0 425.130615 33.0 434.124115 24.0 434.140411 18.0 485.146912 114.0 485.650604 73.0 494.154785 112.0 494.656586 13.0 503.161591 19.0 515.160278 159.0 545.172974 192.0 566.182373 89.0 575.17688 76.0 575.683716 21.0 596.186523 450.0 596.693115 160.0 647.20697 172.0 647.719727 44.0 648.218018 29.0 656.209595 258.0 656.702209 44.0 665.215271 126.0 675.628479 37.0 677.216187 999.0 677.716187 324.0 689.21228 38.0 707.227905 245.0 707.252625 92.0 708.241699 35.0 728.232422 206.0 728.737305 86.0 737.195312 23.0 737.238281 258.0 737.726807 55.0 767.20813 32.0 797.552307 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352521 PEPMASS=338.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-MANNOSAMINE (delta mass: 160.0905 Da; putative annotation: N/A; putative formula: C4H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352521 SCANS=30982 57.033501 124.0 59.012798 220.0 72.992104 108.0 73.028503 186.0 80.964203 115.0 82.028801 265.0 85.028503 83.0 87.007797 94.0 87.044098 82.0 95.049202 72.0 113.059898 68.0 123.044502 60.0 125.023399 65.0 135.080704 61.0 149.096603 67.0 173.096695 73.0 175.112 170.0 177.091705 76.0 189.091507 71.0 189.127899 115.0 191.107605 95.0 205.123001 119.0 205.159805 67.0 207.138397 120.0 217.087006 68.0 217.123398 113.0 218.1185 63.0 219.102905 123.0 219.138702 82.0 230.118393 100.0 231.139206 113.0 233.1185 84.0 249.113602 88.0 249.150101 198.0 251.129105 99.0 251.1651 82.0 261.113708 67.0 263.093597 64.0 277.144806 63.0 293.1026 67.0 293.140503 315.0 293.176392 85.0 295.118805 189.0 295.155701 156.0 306.134888 131.0 337.094391 263.0 337.129791 999.0 337.165588 470.0 338.131012 207.0 338.167114 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352522 PEPMASS=577.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 236.1593 Da; putative annotation: N/A; putative formula: C15H24S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13484 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352522 SCANS=30983 57.499298 43.0 59.0131 161.0 61.987701 74.0 68.682701 59.0 71.013298 241.0 78.985298 118.0 79.956902 65.0 80.964798 999.0 85.029099 143.0 87.0084 307.0 88.779602 47.0 89.0242 267.0 89.555199 55.0 91.0952 57.0 91.913803 146.0 93.313797 65.0 94.980598 207.0 101.0242 190.0 108.985298 57.0 109.857803 59.0 110.518898 57.0 113.0243 239.0 122.975197 59.0 125.0243 79.0 131.0354 55.0 133.403702 55.0 136.990799 55.0 142.518799 57.0 144.395798 55.0 147.7267 53.0 148.990799 133.0 152.986298 124.0 159.390793 62.0 163.859802 56.0 164.986206 203.0 179.055496 70.0 225.007599 301.0 251.705002 58.0 255.232697 461.0 269.248413 268.0 277.217896 62.0 299.043701 79.0 341.108612 133.0 341.269287 62.0 476.251587 67.0 577.268127 478.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352523 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 55.9903 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P7_NEG:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352523 SCANS=30984 52.066101 106.0 52.656101 117.0 53.582802 109.0 54.754501 112.0 59.0126 999.0 69.207802 132.0 70.638496 307.0 71.012398 487.0 72.9916 127.0 85.028603 144.0 87.007599 307.0 89.023102 555.0 99.3283 111.0 100.8405 131.0 101.0233 192.0 106.065102 134.0 113.022903 230.0 122.835098 119.0 124.038803 222.0 124.075302 333.0 139.002396 158.0 142.690201 130.0 152.034103 382.0 152.070007 124.0 163.073502 119.0 188.000397 133.0 196.060806 733.0 274.398895 113.0 376.087585 487.0 376.12619 325.0 438.124786 191.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352524 PEPMASS=381.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 114.0223 Da; putative annotation: N/A; putative formula: C7H2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352524 SCANS=30985 57.0341 308.0 57.192299 169.0 59.013302 362.0 60.360802 159.0 62.316299 157.0 63.9617 155.0 69.034203 212.0 71.013496 208.0 72.992798 175.0 73.0289 170.0 74.422203 156.0 80.964798 288.0 85.029198 339.0 87.008102 999.0 96.959602 332.0 99.0084 205.0 109.859398 167.0 111.045403 186.0 112.039902 300.0 113.0243 173.0 124.040497 183.0 136.076996 193.0 146.447998 243.0 146.458298 277.0 146.479706 348.0 146.489594 210.0 146.791794 176.0 149.060196 213.0 161.096695 280.0 187.0755 195.0 187.112396 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352525 PEPMASS=424.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 199.11 Da; putative annotation: N/A; putative formula: C12H13N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_04:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352525 SCANS=30986 55.019699 11.0 59.014702 82.0 71.014503 74.0 80.965103 14.0 85.030197 21.0 89.023804 146.0 99.011497 15.0 112.026604 16.0 112.039398 52.0 113.025597 40.0 118.065598 17.0 119.047897 17.0 123.042702 17.0 124.026703 59.0 124.0355 72.0 127.040199 17.0 127.0495 34.0 130.087799 56.0 146.060303 46.0 147.045395 37.0 156.100693 33.0 160.076401 29.0 165.056503 83.0 166.0578 88.0 171.013596 20.0 183.066605 26.0 188.107193 83.0 189.020203 110.0 190.018997 262.0 200.061295 22.0 200.074203 32.0 200.093704 59.0 200.134796 22.0 203.082397 204.0 215.084 355.0 215.1026 11.0 216.104797 67.0 219.052002 34.0 230.103394 87.0 231.116699 69.0 248.123993 36.0 257.097809 73.0 274.037415 13.0 274.09549 38.0 274.120514 999.0 424.22171 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352526 PEPMASS=380.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 187.0646 Da; putative annotation: N/A; putative formula: C11H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352526 SCANS=30987 57.0336 192.0 59.012901 479.0 71.013 220.0 72.992104 480.0 73.028503 305.0 80.964302 186.0 85.028503 347.0 86.023903 165.0 87.007797 194.0 95.0495 165.0 97.028801 171.0 99.007896 208.0 100.039497 299.0 101.023499 191.0 109.028702 261.0 110.024002 154.0 112.039703 339.0 113.023697 288.0 124.039398 227.0 135.080994 174.0 137.059906 203.0 138.055298 279.0 147.080704 146.0 150.055603 179.0 161.096893 208.0 163.0401 173.0 187.112595 344.0 189.091599 210.0 191.071503 149.0 203.107697 380.0 204.066696 146.0 210.474304 242.0 230.118896 259.0 231.102203 225.0 231.139099 164.0 247.097198 172.0 247.133698 169.0 249.1129 243.0 291.136597 172.0 292.1185 156.0 293.103485 273.0 318.098602 192.0 336.109985 236.0 337.093811 363.0 337.129913 229.0 379.068207 374.0 379.108795 999.0 379.141602 220.0 380.101288 680.0 380.138611 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352527 PEPMASS=973.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 822.3841 Da; putative annotation: N/A; putative formula: C46H54N4O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352527 SCANS=30988 67.525398 99.0 70.561203 104.0 71.012901 334.0 72.187302 98.0 75.921204 87.0 81.254997 89.0 85.028801 115.0 89.023399 319.0 90.462997 99.0 93.024101 109.0 101.023499 423.0 103.913597 102.0 109.258301 104.0 111.957497 95.0 112.985001 161.0 113.023598 280.0 117.418503 103.0 119.033897 124.0 120.380997 97.0 123.376404 109.0 133.041901 103.0 161.045197 142.0 211.970306 107.0 252.298599 99.0 283.354706 109.0 300.593109 102.0 303.481903 145.0 303.503906 499.0 303.525696 115.0 325.202393 139.0 368.795197 128.0 381.282196 119.0 442.681305 103.0 467.303497 124.0 504.270905 120.0 629.354797 311.0 693.657776 112.0 791.406189 225.0 937.467773 999.0 955.496826 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352528 PEPMASS=435.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 107.0365 Da; putative annotation: N/A; putative formula: H6N5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060135:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352528 SCANS=30989 106.327301 96.0 111.573898 86.0 113.024101 426.0 117.255798 89.0 124.036102 117.0 124.9776 82.0 125.448303 108.0 127.281998 96.0 131.449707 88.0 131.471207 100.0 131.477997 126.0 131.487305 194.0 131.494202 186.0 131.500397 280.0 131.503998 287.0 131.512207 244.0 131.518799 250.0 131.532196 134.0 131.537003 150.0 131.575302 76.0 131.577301 76.0 131.595901 140.0 139.948395 111.0 157.993698 91.0 170.144196 100.0 173.473206 92.0 175.024307 999.0 178.757599 84.0 180.633408 96.0 182.886093 94.0 190.145599 100.0 198.663895 110.0 204.834702 85.0 207.723495 83.0 210.964905 107.0 214.349899 95.0 259.107391 216.0 291.518005 93.0 295.864502 82.0 338.929901 85.0 350.634491 96.0 417.128387 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352529 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 119.0583 Da; putative annotation: N/A; putative formula: C4H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352529 SCANS=30990 50.5214 19.0 59.013199 233.0 60.9925 90.0 61.549099 24.0 61.974899 20.0 62.402302 22.0 62.543999 22.0 62.900799 21.0 64.2938 25.0 65.1521 22.0 71.013298 162.0 78.958603 33.0 88.040001 577.0 88.042702 30.0 88.987701 999.0 88.990402 31.0 89.024101 280.0 91.914902 27.0 96.969299 266.0 101.024399 112.0 103.920303 66.0 104.035301 45.0 112.188797 24.0 113.024597 30.0 113.035599 292.0 114.019699 94.0 115.0037 39.0 115.311996 28.0 118.050903 59.0 119.034798 65.0 121.117104 27.0 126.810501 24.0 131.035294 32.0 131.046005 881.0 132.030106 881.0 132.035202 35.0 132.066895 82.0 133.0336 64.0 133.087799 25.0 148.948395 28.0 171.0065 54.0 175.732895 28.0 179.056 31.0 188.894608 25.0 232.849396 33.0 250.859604 42.0 267.943909 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352530 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indomethacin (delta mass: 193.182 Da; putative annotation: N/A; putative formula: C13H23N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352530 SCANS=30991 54.855701 60.0 59.3918 52.0 80.134499 52.0 97.838799 61.0 105.196098 54.0 106.065102 193.0 108.768501 62.0 115.150497 62.0 116.927597 74.0 118.725899 64.0 134.059998 198.0 135.606796 66.0 215.432495 59.0 220.621399 68.0 239.120102 114.0 253.135696 106.0 330.961212 68.0 338.059906 58.0 475.212402 138.0 476.221497 139.0 490.23819 948.0 505.262207 999.0 506.262604 121.0 545.942993 67.0 549.248474 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352531 PEPMASS=473.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 132.0434 Da; putative annotation: N/A; putative formula: C6H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.30.LWS1_neg:scan:3384 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352531 SCANS=30992 89.024002 144.0 101.024696 28.0 113.023499 11.0 125.0242 52.0 131.034698 17.0 133.066193 119.0 149.045395 182.0 191.056595 24.0 233.067001 29.0 293.087708 999.0 294.091492 113.0 295.093597 26.0 413.134705 13.0 427.160309 128.0 428.164398 42.0 429.168701 12.0 473.168915 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352532 PEPMASS=180.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 2.965 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:011_QC:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352532 SCANS=30993 55.248699 21.0 61.673801 29.0 63.2351 26.0 85.493599 23.0 85.946404 46.0 93.034203 25.0 94.037804 35.0 99.926003 999.0 100.933899 80.0 106.020401 24.0 108.1763 23.0 115.920403 664.0 116.928497 658.0 128.871094 32.0 129.878998 217.0 129.936096 31.0 136.8629 34.0 141.338394 28.0 143.898895 169.0 155.946503 33.0 173.830704 47.0 173.9095 70.0 173.995697 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352533 PEPMASS=1091.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 912.5092 Da; putative annotation: N/A; putative formula: C61H64N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352533 SCANS=30994 85.028503 149.0 89.0233 390.0 97.0093 124.0 101.023399 352.0 113.023598 460.0 119.033997 154.0 143.033493 142.0 144.179001 119.0 161.044098 140.0 179.056793 171.0 218.877899 999.0 285.66449 143.0 325.186615 161.0 433.705811 155.0 883.505676 607.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352534 PEPMASS=307.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 80.9585 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:5933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352534 SCANS=30995 51.051701 45.0 53.364399 49.0 54.508099 50.0 61.776501 52.0 64.034103 52.0 65.246101 57.0 65.472 53.0 68.364899 58.0 70.496902 54.0 84.811401 64.0 86.358002 60.0 87.008499 69.0 88.012299 60.0 89.641602 61.0 91.914101 183.0 92.3853 54.0 101.060501 63.0 104.789803 59.0 107.803596 57.0 125.533302 58.0 129.224396 61.0 174.572601 68.0 175.039902 83.0 186.141098 68.0 191.035507 134.0 207.029694 95.0 209.319 56.0 212.736496 71.0 221.009201 63.0 226.057907 62.0 235.025101 141.0 240.050903 66.0 260.053711 67.0 263.019592 999.0 264.02301 185.0 281.144287 78.0 307.010406 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352535 PEPMASS=429.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 61.9897 Da; putative annotation: N/A; putative formula: C3H-2N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_038:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352535 SCANS=30996 57.033401 601.0 59.012699 999.0 69.033501 259.0 71.012703 375.0 72.991997 815.0 73.028198 381.0 75.007797 307.0 83.049599 245.0 85.028503 398.0 87.007301 992.0 87.043602 323.0 95.049202 203.0 96.958504 510.0 97.028603 252.0 99.007401 197.0 99.0438 385.0 107.047699 226.0 109.0644 223.0 111.007797 316.0 111.042999 446.0 113.022797 461.0 115.037903 182.0 116.927299 315.0 121.064598 246.0 123.042999 303.0 123.079903 221.0 125.023598 322.0 125.059898 307.0 127.037804 263.0 129.053101 246.0 135.082001 280.0 137.059296 205.0 137.094803 248.0 139.038498 186.0 139.074402 284.0 147.079498 324.0 149.059601 194.0 149.095596 194.0 151.039001 226.0 151.074905 345.0 153.055801 201.0 163.075195 214.0 165.089798 202.0 177.090393 231.0 179.070999 288.0 179.106003 204.0 191.143295 244.0 217.121201 328.0 235.133606 251.0 349.108795 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352536 PEPMASS=985.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 806.5839 Da; putative annotation: N/A; putative formula: C51H70N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:6413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352536 SCANS=30997 85.028603 171.0 89.023697 999.0 100.933197 92.0 101.023399 854.0 112.193199 90.0 113.023598 638.0 114.027298 139.0 115.920998 154.0 119.034203 185.0 131.035202 86.0 143.034805 126.0 161.0457 142.0 162.860703 108.0 179.056595 107.0 221.067307 157.0 250.947906 96.0 274.002197 102.0 277.468292 90.0 305.032898 280.0 384.938293 103.0 661.630676 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352537 PEPMASS=276.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 65.0171 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352537 SCANS=30998 51.372601 26.0 57.4884 25.0 57.664299 26.0 63.356899 25.0 63.376301 30.0 68.995697 64.0 71.436302 34.0 76.846397 25.0 79.957497 244.0 80.965302 282.0 82.0299 143.0 92.050697 926.0 96.959999 169.0 109.040497 36.0 112.985802 26.0 121.547096 28.0 122.024902 176.0 123.0327 65.0 124.007599 513.0 127.237701 29.0 134.025406 40.0 136.040604 830.0 138.056503 449.0 139.0522 192.0 147.092896 36.0 148.041107 207.0 150.056198 34.0 152.672699 30.0 159.584702 26.0 181.038406 44.0 186.023499 26.0 196.061905 638.0 200.033707 29.0 204.1147 66.0 218.0121 42.0 232.063904 42.0 232.109299 68.0 248.103195 58.0 276.01889 483.0 276.055511 349.0 276.098785 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352538 PEPMASS=329.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)- (delta mass: 9.9477 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_113NEG:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352538 SCANS=30999 57.171001 94.0 60.677101 80.0 62.7173 107.0 65.243103 83.0 86.081802 111.0 90.461899 85.0 95.938004 91.0 102.456703 90.0 102.933998 126.0 116.047401 999.0 125.007401 350.0 126.015198 117.0 128.042007 128.0 138.945496 77.0 142.063004 148.0 173.474594 120.0 175.093994 87.0 273.385101 110.0 301.17749 87.0 311.294891 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352539 PEPMASS=346.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 157.9894 Da; putative annotation: N/A; putative formula: C3H2N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:7-1:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352539 SCANS=31000 59.013901 70.0 90.971298 16.0 116.050697 26.0 132.982407 29.0 142.065994 25.0 174.992294 92.0 188.071793 76.0 244.029099 191.0 258.045197 27.0 260.060913 15.0 286.039886 999.0 346.060608 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352540 PEPMASS=138.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glyceraldehyde (delta mass: 49.0319 Da; putative annotation: N/A; putative formula: C4H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352540 SCANS=31001 36.9673 33.0 40.017502 28.0 41.0149 33.0 41.997299 165.0 43.017101 33.0 45.991501 66.0 46.493198 28.0 47.6348 28.0 50.001999 28.0 52.017399 28.0 58.029202 99.0 59.014 33.0 60.0191 28.0 61.9893 33.0 63.9622 28.0 65.036697 33.0 65.640999 28.0 66.033302 132.0 67.019096 33.0 68.014503 28.0 69.031197 33.0 71.015099 28.0 76.9664 66.0 77.9646 66.0 79.019203 66.0 79.952698 132.0 81.021797 28.0 82.029404 33.0 92.048897 165.0 93.019501 66.0 94.041603 99.0 95.974503 33.0 96.959999 66.0 100.928497 28.0 105.019897 28.0 106.002998 33.0 107.035698 99.0 108.044197 999.0 109.020798 28.0 109.570297 28.0 110.056297 28.0 111.037399 28.0 120.0467 132.0 120.961502 28.0 122.022598 197.0 123.032204 28.0 123.320801 28.0 136.036896 28.0 137.887207 28.0 138.058899 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352541 PEPMASS=418.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 225.118 Da; putative annotation: N/A; putative formula: C12H19NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352541 SCANS=31002 57.033298 78.0 59.012501 118.0 66.5261 51.0 69.108803 56.0 71.012398 182.0 72.991699 161.0 79.956001 330.0 80.963799 103.0 85.028099 385.0 89.022903 92.0 97.432899 59.0 108.080498 69.0 113.023102 680.0 125.528801 80.0 126.091202 438.0 129.424103 53.0 130.065201 105.0 130.265106 61.0 133.012405 123.0 154.996506 54.0 175.024796 55.0 184.134094 99.0 187.2948 66.0 196.037704 93.0 202.144104 886.0 215.857605 61.0 331.239197 92.0 418.154114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352542 PEPMASS=195.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 15.9439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_C18neg:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352542 SCANS=31003 57.033199 28.0 59.009701 14.0 59.012501 257.0 69.033096 16.0 71.012497 107.0 72.9916 25.0 73.028099 25.0 75.007401 39.0 81.033096 38.0 83.012199 31.0 85.028099 405.0 86.031403 21.0 87.007401 57.0 89.023003 153.0 93.033203 66.0 97.028099 43.0 99.007202 12.0 99.043701 23.0 101.022903 24.0 109.028099 21.0 111.043701 26.0 127.039001 60.0 129.018097 16.0 131.033905 99.0 161.044693 170.0 162.048096 18.0 171.029404 15.0 173.044998 23.0 179.055298 179.0 180.059006 15.0 191.055405 999.0 192.059204 67.0 193.059799 14.0 195.049393 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352543 PEPMASS=277.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098368_n:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352543 SCANS=31004 51.325298 33.0 57.201099 32.0 59.009998 51.0 59.012402 570.0 63.550598 36.0 80.963699 40.0 85.028099 54.0 87.539299 44.0 96.149696 47.0 113.959198 44.0 116.220398 45.0 123.079903 226.0 128.124405 51.0 131.070007 113.0 141.090897 643.0 143.070099 589.0 146.081497 44.0 147.0439 44.0 149.059906 61.0 157.0858 138.0 185.081299 217.0 189.054596 43.0 203.091599 513.0 209.081497 101.0 209.129807 48.0 217.017502 46.0 259.118591 135.0 277.07309 112.0 277.129791 999.0 277.157806 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352544 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 78.0626 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_056:scan:3552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352544 SCANS=31005 57.033501 641.0 59.012901 999.0 71.013 167.0 71.0494 291.0 72.991798 341.0 73.028397 417.0 77.047699 113.0 80.915901 127.0 83.0495 252.0 85.028503 194.0 87.007301 391.0 87.044098 165.0 95.0494 229.0 96.959 152.0 97.028801 229.0 97.064796 208.0 99.008102 140.0 99.044098 227.0 109.065201 206.0 111.0075 139.0 111.043503 224.0 111.080299 161.0 113.023598 241.0 116.9272 214.0 121.064903 174.0 123.0439 131.0 123.0802 276.0 125.060303 246.0 127.038597 114.0 135.080093 149.0 137.059998 120.0 137.096405 114.0 139.076004 176.0 149.096298 212.0 151.077301 112.0 151.111603 121.0 161.097595 127.0 163.076904 156.0 163.110901 155.0 177.092606 122.0 191.144394 117.0 205.122101 147.0 243.174103 123.0 259.170197 119.0 269.193115 194.0 287.207092 183.0 331.193604 253.0 357.199188 170.0 375.204193 224.0 419.186188 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352545 PEPMASS=563.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 60.0896 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Pre:scan:11204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352545 SCANS=31006 54.9846 98.0 55.984299 93.0 59.0131 273.0 59.076401 99.0 60.176102 107.0 60.5625 96.0 61.108398 114.0 71.013298 268.0 73.642303 115.0 79.908798 105.0 87.044899 197.0 88.972504 108.0 89.024002 525.0 91.913399 270.0 92.033096 111.0 92.0532 109.0 99.089996 118.0 101.0242 252.0 112.985603 468.0 113.024597 188.0 119.035004 214.0 120.884399 152.0 123.976097 113.0 125.024696 174.0 146.8069 124.0 169.014603 152.0 179.055801 204.0 195.139099 999.0 239.128799 388.0 247.121201 128.0 258.867615 130.0 289.511108 140.0 290.972687 122.0 324.366394 134.0 345.39801 119.0 449.158203 129.0 453.670197 149.0 563.321106 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352546 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS60_OLD_NEG:scan:2900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352546 SCANS=31007 50.855 73.0 59.012501 999.0 68.996902 223.0 69.033203 246.0 69.133499 225.0 69.137703 435.0 71.012703 419.0 73.028 598.0 75.1996 66.0 83.012299 125.0 89.022598 78.0 92.113297 75.0 95.048599 166.0 96.777702 167.0 96.783203 84.0 99.007301 78.0 101.023003 540.0 107.5056 85.0 113.022797 84.0 121.027901 161.0 123.006798 77.0 137.990402 70.0 165.517807 71.0 182.195496 68.0 223.060104 263.0 318.345703 76.0 344.795685 75.0 345.124207 76.0 445.172302 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352547 PEPMASS=577.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 386.1011 Da; putative annotation: N/A; putative formula: C21H22O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:10:scan:4056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352547 SCANS=31008 83.014397 85.0 85.030098 999.0 99.046303 46.0 108.023499 58.0 111.010002 271.0 112.987 63.0 118.545502 42.0 123.046204 180.0 127.040703 299.0 129.020096 255.0 134.037796 334.0 147.030899 61.0 152.010498 59.0 166.923096 44.0 167.033493 698.0 171.028397 49.0 173.007004 52.0 175.0383 262.0 178.024704 44.0 192.220306 50.0 193.049301 671.0 235.0625 219.0 261.07489 71.0 298.994507 50.0 329.0896 55.0 436.252594 46.0 471.540802 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352548 PEPMASS=507.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 150.2038 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089784:OMICS_IM102_FM_2d_Lipid_3_019_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352548 SCANS=31009 227.060104 45.0 237.2258 14.0 255.326202 34.0 269.488312 19.0 282.945801 32.0 284.025299 36.0 285.012909 23.0 357.163391 55.0 379.161499 16.0 409.289398 24.0 425.207306 30.0 431.629089 19.0 434.934387 45.0 436.073212 22.0 445.459595 69.0 446.494385 102.0 447.377686 999.0 448.349701 79.0 449.828094 12.0 462.948212 33.0 464.178894 16.0 466.354614 52.0 476.370911 34.0 491.229187 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352549 PEPMASS=869.736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.6797 Da; putative annotation: N/A; putative formula: C48H86N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SFG-WM_n:scan:6684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352549 SCANS=31010 83.012901 32.0 85.028397 76.0 85.048798 19.0 87.007599 48.0 89.017097 37.0 89.023399 999.0 90.026497 61.0 95.012703 52.0 101.023399 861.0 101.031097 28.0 101.775902 18.0 102.026604 61.0 106.714996 18.0 113.023399 418.0 114.026497 48.0 119.033997 247.0 131.033707 55.0 143.034103 66.0 149.044205 23.0 152.994797 40.0 161.044601 71.0 162.047607 23.0 179.055099 47.0 255.396805 20.0 305.0383 50.0 379.358398 37.0 380.357513 37.0 404.388397 35.0 405.392914 36.0 406.022491 21.0 468.473114 21.0 472.556885 20.0 516.831726 25.0 660.63678 39.0 661.632385 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352550 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 201.0662 Da; putative annotation: N/A; putative formula: C7H12N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352550 SCANS=31011 41.995602 85.0 45.000198 73.0 55.0205 73.0 56.994499 73.0 59.009899 338.0 71.011803 254.0 73.027298 338.0 81.033401 85.0 83.010002 254.0 86.747803 73.0 89.021698 254.0 95.015999 85.0 97.0252 338.0 97.597801 73.0 99.0401 73.0 100.037003 731.0 101.0205 999.0 101.662804 73.0 109.025398 73.0 112.038002 169.0 113.024902 169.0 115.035797 73.0 115.830101 73.0 119.0327 169.0 125.039001 73.0 128.033096 169.0 129.019302 169.0 133.079895 73.0 140.0327 73.0 142.045593 85.0 143.035507 85.0 166.042496 73.0 177.033401 73.0 190.011993 73.0 200.058105 73.0 202.070801 338.0 202.808594 73.0 220.087601 73.0 248.960999 85.0 254.087296 73.0 262.095306 870.0 262.562012 73.0 265.755188 73.0 269.714996 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352551 PEPMASS=233.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 45.2195 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060079:scan:7090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352551 SCANS=31012 126.685204 120.0 144.099304 122.0 160.966797 103.0 165.077698 132.0 171.995895 137.0 185.997299 195.0 187.9319 191.0 189.166107 999.0 190.174805 246.0 195.035706 162.0 205.192596 419.0 215.130997 240.0 232.911301 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352552 PEPMASS=807.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 628.5637 Da; putative annotation: N/A; putative formula: C38H76O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P5_B9_299:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352552 SCANS=31013 55.018002 109.0 59.013 424.0 61.847801 96.0 68.834801 88.0 71.013298 240.0 72.2883 83.0 72.788803 101.0 85.029297 114.0 101.0243 408.0 111.588203 96.0 113.023903 102.0 116.841499 93.0 161.046204 168.0 222.147903 103.0 242.185394 104.0 267.364899 110.0 403.306091 999.0 624.653076 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352553 PEPMASS=547.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 219.1284 Da; putative annotation: N/A; putative formula: C12H18N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352553 SCANS=31014 52.075298 72.0 63.475101 56.0 72.409302 72.0 101.0242 81.0 109.032997 56.0 113.0233 999.0 114.028801 52.0 114.998398 175.0 127.039001 53.0 129.015701 55.0 143.036697 74.0 145.404099 61.0 157.013397 93.0 161.0401 174.0 165.673599 51.0 167.026901 81.0 175.027206 127.0 175.953293 52.0 192.024796 58.0 195.078995 56.0 201.037598 52.0 203.038101 96.0 205.152893 53.0 206.118393 61.0 209.150803 352.0 210.156097 184.0 211.035904 55.0 219.0345 70.0 221.108505 127.0 227.069397 62.0 231.025497 180.0 232.036407 51.0 235.058395 65.0 245.117004 51.0 254.020203 178.0 255.079605 51.0 256.034485 56.0 263.159302 113.0 264.137787 71.0 279.076202 57.0 287.042694 65.0 297.047211 55.0 305.175995 53.0 309.030396 77.0 310.087402 53.0 311.118011 53.0 315.111115 53.0 371.204498 141.0 429.241486 52.0 547.243225 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352554 PEPMASS=674.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 481.4495 Da; putative annotation: N/A; putative formula: C30H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:4381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352554 SCANS=31015 50.723499 72.0 55.376301 69.0 56.244499 75.0 57.0331 71.0 58.3144 72.0 59.0126 281.0 60.957298 93.0 63.535702 91.0 71.012604 745.0 72.991997 180.0 75.0075 152.0 79.559097 81.0 82.9095 76.0 85.028297 500.0 87.0075 333.0 89.023102 161.0 113.0233 974.0 124.007797 103.0 128.450699 85.0 150.106506 79.0 169.158905 97.0 173.918396 114.0 175.024002 100.0 216.370407 902.0 216.383896 648.0 256.443787 93.0 313.017487 84.0 370.392303 90.0 391.833893 86.0 498.452911 104.0 554.684814 91.0 604.856079 85.0 674.485413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352555 PEPMASS=843.725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.669 Da; putative annotation: N/A; putative formula: C36H80N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SPC-WM_n:scan:6662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352555 SCANS=31016 76.153099 40.0 85.028801 43.0 89.017899 64.0 89.023697 999.0 95.0131 54.0 101.023598 833.0 102.026299 47.0 103.643303 35.0 113.023598 396.0 114.026802 59.0 118.125 36.0 119.033897 251.0 125.0233 37.0 131.034393 70.0 141.288696 34.0 143.033905 86.0 161.045197 96.0 162.9599 34.0 179.055695 53.0 184.243607 36.0 212.235703 219.0 212.261002 92.0 218.877502 33.0 305.058105 39.0 354.343506 52.0 575.12262 41.0 635.624512 167.0 693.948914 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352556 PEPMASS=563.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 338.2452 Da; putative annotation: N/A; putative formula: C20H34O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352556 SCANS=31017 71.012199 201.0 75.007301 563.0 78.394997 38.0 78.4291 45.0 79.532799 37.0 85.028099 249.0 87.007401 207.0 87.0438 67.0 89.023003 52.0 97.028503 40.0 111.007599 307.0 113.022903 112.0 126.903801 127.0 128.033798 61.0 129.018204 237.0 149.691406 44.0 155.106903 252.0 160.1884 47.0 161.044601 54.0 175.061493 55.0 201.529404 50.0 217.124405 45.0 307.227905 83.0 314.551788 49.0 337.237213 71.0 541.08728 50.0 545.294312 223.0 563.307617 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352557 PEPMASS=671.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 492.3816 Da; putative annotation: N/A; putative formula: C30H52O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22PLUS_NEG:scan:6000 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352557 SCANS=31018 52.960201 31.0 59.013802 183.0 65.977303 29.0 71.014099 82.0 78.959099 163.0 89.0242 187.0 89.568802 30.0 96.969803 42.0 101.024696 117.0 113.024696 93.0 118.259697 34.0 119.035004 123.0 122.229103 33.0 152.995895 332.0 179.056305 79.0 179.210999 34.0 217.750107 32.0 252.299103 28.0 253.217697 43.0 267.196503 999.0 311.17099 41.0 403.188202 169.0 409.34491 190.0 421.199799 83.0 625.430786 147.0 671.400391 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352558 PEPMASS=625.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 431.9646 Da; putative annotation: N/A; putative formula: C12H25O-1P9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095344:Wilda Syaharani Neg:scan:161 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352558 SCANS=31019 59.009102 112.0 59.014301 186.0 71.014099 375.0 75.008202 144.0 79.953903 133.0 83.013199 139.0 85.029099 411.0 87.008499 315.0 89.0243 999.0 93.033501 199.0 97.030403 167.0 99.011398 175.0 101.023697 447.0 102.999298 296.0 103.008202 224.0 108.017303 105.0 108.023399 179.0 109.028999 454.0 110.026398 105.0 111.004402 163.0 111.012001 342.0 113.023903 387.0 119.035004 372.0 122.038101 110.0 123.044098 246.0 125.021004 108.0 125.028198 120.0 129.012802 119.0 129.019104 220.0 131.030807 108.0 135.044098 368.0 137.024094 179.0 141.016403 126.0 149.056793 107.0 152.009201 183.0 153.017395 136.0 161.022797 506.0 161.031403 267.0 161.046494 173.0 167.034393 161.0 173.045807 198.0 175.022598 130.0 177.0242 99.0 179.039001 255.0 191.021301 125.0 191.053406 381.0 191.064407 219.0 195.052399 110.0 215.008102 137.0 301.010803 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352559 PEPMASS=224.803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 45.7469 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:11:scan:4942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352559 SCANS=31020 71.014099 535.0 72.993301 50.0 79.957802 47.0 80.9655 11.0 85.030197 56.0 87.0093 34.0 89.0252 749.0 95.014801 30.0 101.025497 228.0 113.025902 194.0 114.057198 12.0 119.036003 151.0 126.905701 255.0 131.035599 33.0 143.034607 37.0 149.044495 15.0 156.894699 33.0 161.044601 41.0 167.036896 546.0 179.054596 142.0 224.802994 999.0 225.005997 10.0 225.087006 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352560 PEPMASS=773.559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.5027 Da; putative annotation: N/A; putative formula: C41H62N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:785_SFG-WM_n:scan:5024 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352560 SCANS=31021 83.012901 54.0 85.028397 101.0 87.007896 45.0 89.023499 999.0 89.0289 20.0 90.026802 57.0 95.012497 48.0 101.016296 44.0 101.023399 838.0 102.026604 108.0 113.023399 361.0 114.026604 51.0 119.033798 255.0 131.034897 55.0 143.033707 106.0 149.044403 45.0 161.044601 70.0 179.054794 46.0 283.262512 46.0 284.268402 32.0 305.034607 141.0 308.296814 37.0 309.298004 31.0 553.918579 27.0 564.534607 36.0 565.537781 164.0 702.010925 35.0 727.581421 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352561 PEPMASS=316.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Thr-Gly-Thr (delta mass: 40.0351 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtG353V-08022018-3:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352561 SCANS=31022 57.869999 70.0 58.0322 70.0 67.0271 70.0 74.021896 286.0 77.1241 70.0 81.997803 70.0 84.013199 70.0 87.057701 217.0 88.063004 70.0 97.038597 70.0 98.064796 70.0 99.280602 70.0 109.077301 70.0 112.029503 70.0 113.076401 217.0 114.075302 70.0 116.933601 70.0 117.6063 70.0 118.046097 140.0 119.421204 70.0 124.040703 70.0 125.075798 70.0 127.087303 140.0 128.123795 70.0 128.518799 70.0 131.671402 70.0 135.052505 70.0 140.035706 70.0 153.070206 286.0 156.076599 70.0 157.055206 70.0 165.226105 70.0 184.111404 286.0 215.110107 140.0 226.8992 70.0 228.100098 999.0 229.084 70.0 229.847397 70.0 231.201996 70.0 231.816299 70.0 248.902298 70.0 254.111801 70.0 272.121307 426.0 273.149292 70.0 274.321686 70.0 276.125092 70.0 278.416901 70.0 280.446411 70.0 281.177307 70.0 316.159393 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352562 PEPMASS=483.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 246.0899 Da; putative annotation: N/A; putative formula: C7H14N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352562 SCANS=31023 54.4678 99.0 54.644798 94.0 57.033699 199.0 59.012901 371.0 64.441002 118.0 71.012802 235.0 72.992203 135.0 73.028397 281.0 75.008003 173.0 78.957802 192.0 79.956398 169.0 80.964104 227.0 81.033401 103.0 83.013 133.0 83.0494 128.0 85.028503 268.0 87.007698 323.0 97.028397 177.0 99.044403 139.0 101.023201 163.0 109.064903 152.0 110.9748 146.0 111.008202 124.0 111.044296 176.0 112.0392 98.0 113.023903 218.0 116.927597 173.0 123.045097 197.0 125.023102 162.0 127.0392 132.0 137.0233 108.0 137.060104 226.0 153.018494 136.0 160.840805 151.0 167.5923 104.0 183.066101 114.0 199.075699 129.0 203.107803 176.0 218.9245 999.0 223.246307 116.0 229.122192 109.0 245.082397 109.0 259.100891 108.0 282.395508 117.0 289.144196 124.0 303.138 123.0 303.171814 145.0 439.169495 138.0 483.148895 883.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352563 PEPMASS=603.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 422.2303 Da; putative annotation: N/A; putative formula: C23H34O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5754 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352563 SCANS=31024 56.662102 77.0 56.838902 77.0 58.4786 65.0 59.012798 261.0 60.750702 71.0 62.708698 67.0 65.0448 64.0 71.012604 198.0 73.028397 97.0 76.8106 68.0 83.284401 73.0 83.707603 69.0 84.5401 64.0 88.500801 69.0 101.023201 380.0 113.023399 68.0 114.8349 73.0 115.039001 225.0 116.837898 72.0 119.228897 66.0 121.588799 77.0 126.0578 75.0 131.033798 79.0 132.584595 70.0 152.540298 78.0 163.060501 76.0 163.535599 77.0 177.266296 63.0 215.453903 229.0 215.468796 146.0 279.195892 174.0 299.61319 73.0 303.505707 255.0 368.864807 72.0 457.241608 107.0 467.135498 84.0 515.536011 77.0 544.447815 77.0 585.289978 136.0 603.301392 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352564 PEPMASS=870.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.1808 Da; putative annotation: N/A; putative formula: C29H35N5O11P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:7300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352564 SCANS=31025 83.976501 46.0 85.028801 72.0 89.023697 999.0 91.675598 45.0 101.023697 823.0 113.023697 417.0 119.034302 243.0 131.034897 48.0 143.034393 99.0 152.153503 46.0 161.045197 86.0 179.055099 50.0 212.247101 389.0 305.031006 84.0 662.64209 167.0 718.635193 59.0 850.460693 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352565 PEPMASS=415.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7,8-Trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid (delta mass: 108.0213 Da; putative annotation: N/A; putative formula: C6H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060112:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352565 SCANS=31026 125.0243 113.0 131.498199 14.0 137.024307 59.0 159.044907 10.0 169.014008 133.0 177.055496 27.0 201.055405 25.0 217.0504 16.0 219.065903 278.0 220.069107 13.0 233.044907 52.0 245.045105 85.0 263.055786 999.0 264.059296 49.0 277.034088 17.0 371.075714 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352566 PEPMASS=1203.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 1024.3253 Da; putative annotation: N/A; putative formula: C54H56N8O5S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096946_n:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352566 SCANS=31027 53.084202 18.0 59.012299 52.0 65.570198 17.0 71.012299 96.0 71.746399 17.0 73.028 74.0 78.957497 177.0 79.557404 17.0 83.012299 24.0 89.023003 61.0 96.958603 999.0 96.968102 685.0 96.974503 41.0 97.028 28.0 101.023102 149.0 113.023201 32.0 119.033501 44.0 143.0336 50.0 149.468307 27.0 161.044296 141.0 167.020401 32.0 169.719498 22.0 179.055206 64.0 201.076294 25.0 208.108093 21.0 219.088104 22.0 221.065796 107.0 260.071899 22.0 260.098907 22.0 346.845001 21.0 954.148071 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352567 PEPMASS=232.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 59.8665 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:18505 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352567 SCANS=31028 59.187901 117.0 99.597504 278.0 173.105606 113.0 188.929703 999.0 214.295303 349.0 215.000305 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352568 PEPMASS=727.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.4742 Da; putative annotation: N/A; putative formula: C34H64N2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:5100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352568 SCANS=31029 78.958199 109.0 83.013 40.0 85.028603 100.0 87.007896 62.0 89.016998 19.0 89.023499 999.0 89.029999 28.0 90.026802 82.0 90.952797 15.0 95.013 61.0 99.008003 21.0 101.0177 11.0 101.023399 835.0 101.031097 30.0 102.026802 102.0 113.023499 429.0 114.027 57.0 119.034103 204.0 120.037598 25.0 131.034103 52.0 143.033997 68.0 149.043503 15.0 152.994995 212.0 161.045395 75.0 162.049103 17.0 179.0 15.0 179.056198 19.0 210.161697 13.0 263.239288 16.0 264.241486 19.0 281.248108 59.0 283.263 350.0 284.266602 35.0 305.034485 64.0 305.247314 16.0 306.251312 40.0 307.263 106.0 308.29599 58.0 309.281189 49.0 324.286896 18.0 369.652588 13.0 388.472809 13.0 419.255493 29.0 437.269012 19.0 501.905792 14.0 535.530273 25.0 564.539795 16.0 565.538086 121.0 713.736511 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352569 PEPMASS=674.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 481.4501 Da; putative annotation: N/A; putative formula: C30H59NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:4391 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352569 SCANS=31030 52.050201 78.0 58.706402 83.0 59.012699 366.0 59.438301 79.0 62.0453 78.0 65.508904 91.0 71.012604 692.0 72.991997 160.0 75.007599 98.0 76.616898 91.0 85.028297 686.0 85.060799 76.0 87.007698 244.0 87.670998 89.0 89.023201 313.0 99.007401 165.0 101.023102 90.0 107.597198 103.0 113.0233 999.0 117.719498 98.0 136.315399 101.0 164.387604 94.0 184.264496 96.0 193.034805 92.0 221.060501 357.0 221.0784 299.0 221.090393 249.0 221.101105 286.0 221.110901 146.0 222.948502 113.0 301.688812 107.0 334.19809 95.0 396.386108 105.0 424.251495 100.0 498.455688 96.0 674.483582 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352570 PEPMASS=189.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 25.009 Da; putative annotation: N/A; putative formula: H-1N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352570 SCANS=31031 59.987202 36.0 65.0392 37.0 92.061699 59.0 93.0345 265.0 104.037102 71.0 117.034798 802.0 118.033897 217.0 118.059502 33.0 119.050201 999.0 120.0532 101.0 130.041306 87.0 131.032593 52.0 131.048798 87.0 132.058502 53.0 144.043793 147.0 145.037094 175.0 145.063095 18.0 146.060104 111.0 159.031204 145.0 160.040894 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352571 PEPMASS=470.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 291.8485 Da; putative annotation: N/A; putative formula: C4H4O3S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097156_n:scan:106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352571 SCANS=31032 53.0131 28.0 59.012402 99.0 61.986801 38.0 66.860603 28.0 69.032997 41.0 69.1828 31.0 71.012398 142.0 72.991699 139.0 73.028 55.0 75.007301 66.0 85.028 133.0 87.007698 47.0 89.023003 84.0 91.615898 30.0 94.923599 29.0 96.958504 153.0 101.023102 85.0 107.659302 35.0 113.023003 126.0 117.483704 33.0 123.960098 36.0 128.034195 999.0 129.018295 83.0 129.037796 86.0 142.084503 32.0 142.836395 35.0 161.045303 55.0 176.899704 47.0 179.056702 51.0 234.860794 43.0 260.874786 146.0 411.617615 38.0 471.13739 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352572 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 102.0682 Da; putative annotation: N/A; putative formula: C5H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1708_Naive_plus_ABX_liver_P79_20200815013908:scan:92 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352572 SCANS=31033 57.029598 149.0 59.008701 181.0 60.273399 143.0 64.090202 167.0 68.3927 140.0 70.888 219.0 71.008598 254.0 78.954903 999.0 87.005997 469.0 89.021896 179.0 89.703598 205.0 96.968803 383.0 101.023697 362.0 123.362503 157.0 124.006401 321.0 129.018799 201.0 133.013596 516.0 147.029602 261.0 161.045395 236.0 167.020599 618.0 167.032806 177.0 179.055496 251.0 191.019104 309.0 241.0112 311.0 257.008606 160.0 308.677307 156.0 377.088196 417.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352573 PEPMASS=730.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 569.3774 Da; putative annotation: N/A; putative formula: C27H55NO11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-WKB:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352573 SCANS=31034 57.551102 73.0 59.012501 756.0 61.987202 73.0 65.475998 83.0 71.012398 762.0 71.6903 80.0 72.991798 96.0 73.027901 188.0 75.002701 84.0 75.048103 84.0 78.556999 84.0 85.028 221.0 89.023003 999.0 91.798698 169.0 99.006798 97.0 101.023201 968.0 102.236198 115.0 103.992699 83.0 113.022903 320.0 119.033798 424.0 121.766296 90.0 143.034607 121.0 159.041199 89.0 230.701004 105.0 300.567108 106.0 522.367493 112.0 524.806519 95.0 588.502991 98.0 589.578491 105.0 670.097717 105.0 684.39093 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352574 PEPMASS=597.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 436.1744 Da; putative annotation: N/A; putative formula: C33H25O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:2894 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352574 SCANS=31035 55.017799 122.0 59.013 190.0 67.018204 131.0 69.033798 123.0 71.012802 238.0 72.991898 410.0 73.028503 764.0 75.007797 202.0 78.958199 152.0 79.956299 448.0 80.964302 518.0 83.049103 120.0 85.028702 227.0 87.007599 281.0 87.044502 136.0 95.0131 113.0 95.049202 123.0 97.028397 290.0 99.007599 271.0 99.044098 127.0 101.0233 167.0 107.049599 121.0 109.028702 199.0 109.064796 160.0 111.007797 181.0 111.044098 228.0 113.023598 229.0 113.060097 118.0 116.9272 210.0 121.065002 162.0 123.0439 204.0 125.023697 154.0 127.039001 138.0 137.059906 160.0 139.039505 159.0 139.075699 129.0 141.054794 113.0 143.034805 128.0 147.080307 153.0 149.059692 140.0 153.054901 128.0 160.841095 125.0 161.059692 138.0 161.097 140.0 163.074799 146.0 203.070496 135.0 218.548203 999.0 303.134094 132.0 303.16571 154.0 597.265015 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352575 PEPMASS=1027.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 686.3425 Da; putative annotation: N/A; putative formula: C29H50N8O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E8_GE8_01_3047:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352575 SCANS=31036 89.022499 55.0 97.032204 48.0 101.025002 97.0 109.029503 60.0 111.051903 63.0 112.807503 28.0 113.023598 349.0 124.354103 17.0 125.021896 233.0 143.027405 66.0 159.024796 70.0 161.044006 308.0 179.053406 337.0 179.152496 13.0 245.065399 51.0 263.07251 94.0 264.100006 51.0 323.100006 84.0 458.104797 57.0 476.118896 26.0 508.350708 26.0 639.323181 21.0 659.414612 22.0 801.392273 78.0 819.398682 58.0 820.389221 12.0 945.546387 25.0 964.474792 16.0 981.080322 18.0 981.459473 999.0 982.457092 238.0 983.473022 27.0 983.656982 45.0 983.808899 16.0 988.890198 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352576 PEPMASS=481.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 140.0269 Da; putative annotation: N/A; putative formula: C3H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_8:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352576 SCANS=31037 50.183102 107.0 56.398602 103.0 57.033501 182.0 59.012798 367.0 71.012497 122.0 72.992104 246.0 73.028503 422.0 75.007896 153.0 78.958397 150.0 80.964203 285.0 85.028702 309.0 87.007896 299.0 89.023903 190.0 89.154297 131.0 97.028603 138.0 99.007797 271.0 99.044403 256.0 99.2155 113.0 101.0233 172.0 109.028603 113.0 110.023903 186.0 110.9748 269.0 111.007896 232.0 111.044098 195.0 113.023598 296.0 116.927498 189.0 121.064796 132.0 123.045097 163.0 125.023697 231.0 125.059601 136.0 134.546997 115.0 147.045197 120.0 161.059998 126.0 163.075394 123.0 177.055099 128.0 191.071503 115.0 201.090698 154.0 219.533997 561.0 219.560196 274.0 229.085999 159.0 273.116394 149.0 323.090698 120.0 361.137695 165.0 393.161591 169.0 418.259796 112.0 437.150696 252.0 481.141205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352577 PEPMASS=329.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 196.079 Da; putative annotation: N/A; putative formula: C8H12N4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352577 SCANS=31038 57.034 94.0 59.0131 133.0 72.992599 169.0 73.029099 95.0 79.957199 88.0 80.964897 196.0 85.029503 64.0 87.008698 160.0 87.044998 117.0 95.050301 56.0 97.029701 81.0 97.066002 68.0 99.045303 63.0 101.024597 55.0 109.066299 78.0 111.0457 86.0 113.024696 57.0 113.060997 54.0 115.040199 54.0 121.066299 65.0 123.045898 57.0 123.0821 62.0 125.061501 83.0 135.082397 88.0 137.061707 78.0 137.098007 75.0 139.040802 74.0 149.097794 59.0 151.077103 66.0 151.114105 75.0 153.093307 109.0 161.099197 99.0 165.093506 53.0 167.072403 62.0 179.073395 76.0 179.109497 238.0 195.104202 69.0 197.1203 144.0 205.089203 91.0 223.1008 210.0 241.112198 196.0 267.091888 131.0 267.127411 114.0 285.101898 217.0 285.138214 162.0 311.082306 205.0 311.118713 80.0 328.115387 114.0 329.091614 999.0 329.129395 850.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352578 PEPMASS=375.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352578 SCANS=31039 57.033699 216.0 59.012798 547.0 69.0336 185.0 71.012802 288.0 72.992104 451.0 73.028397 588.0 75.007698 457.0 78.985001 134.0 81.033798 146.0 83.012901 147.0 83.049301 170.0 85.028397 446.0 87.007797 339.0 87.044403 242.0 89.023598 213.0 95.049599 142.0 97.028702 349.0 99.007599 177.0 99.044098 367.0 101.0233 275.0 109.028603 144.0 109.065498 178.0 111.044098 179.0 113.023598 250.0 113.059898 147.0 115.039497 185.0 123.044502 178.0 125.060501 188.0 127.038902 155.0 127.075798 117.0 129.018906 137.0 131.035004 123.0 135.0811 169.0 137.060394 137.0 138.055405 124.0 139.039093 176.0 139.075806 179.0 149.060303 124.0 151.075806 176.0 153.055099 204.0 163.076599 130.0 165.055496 154.0 175.076401 143.0 177.091797 127.0 205.087494 123.0 219.350296 602.0 331.124603 237.0 339.145996 168.0 375.115814 756.0 375.171112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352579 PEPMASS=782.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 589.5439 Da; putative annotation: N/A; putative formula: C38H71NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:7379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352579 SCANS=31040 59.013802 114.0 71.013901 249.0 71.385696 25.0 72.993103 63.0 75.008598 67.0 82.355103 27.0 85.029404 184.0 86.953499 61.0 87.009003 52.0 89.0243 64.0 94.116203 28.0 95.025703 26.0 96.645699 26.0 99.008797 49.0 102.956902 209.0 112.985703 106.0 113.024597 357.0 170.944595 76.0 174.083405 26.0 175.024399 28.0 180.973801 42.0 238.931595 213.0 253.217102 134.0 306.918488 103.0 316.94751 33.0 374.903198 43.0 588.539429 39.0 606.544922 97.0 764.571411 60.0 782.580017 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352580 PEPMASS=349.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 90.0381 Da; putative annotation: N/A; putative formula: CH6N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12c-B-CC:scan:5441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352580 SCANS=31041 59.0121 19.0 69.569901 10.0 71.012199 26.0 79.955803 12.0 80.963402 13.0 92.109398 21.0 96.958603 515.0 101.023003 31.0 113.022903 15.0 150.969498 17.0 180.980804 22.0 204.776703 10.0 241.002396 59.0 273.896515 10.0 342.729004 10.0 349.060608 999.0 349.104706 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352581 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:7-ACR12d:scan:6764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352581 SCANS=31042 71.012199 87.0 92.191597 14.0 96.958702 39.0 115.002197 178.0 119.049301 12.0 131.048706 45.0 146.059799 999.0 147.043701 154.0 156.080704 43.0 174.0914 57.0 188.622604 10.0 200.070694 75.0 218.081406 359.0 250.265305 10.0 262.071686 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352582 PEPMASS=224.824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol///ribitol///D-ribitol CollisionEnergy:102040 (delta mass: 73.7632 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:16475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352582 SCANS=31043 71.0168 129.0 83.012001 93.0 85.030899 125.0 87.003502 63.0 89.026299 577.0 95.013496 99.0 99.923897 136.0 101.023499 239.0 112.997704 108.0 113.027199 217.0 119.036301 74.0 141.872299 121.0 143.861603 999.0 151.056503 84.0 152.070404 42.0 162.834793 130.0 162.902405 87.0 165.048599 131.0 169.860107 89.0 178.835098 858.0 178.847305 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352583 PEPMASS=340.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Amino-6-phosphonohexanoic acid (delta mass: 130.0554 Da; putative annotation: N/A; putative formula: C6H11OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:18:scan:3518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352583 SCANS=31044 194.012604 29.0 195.020706 51.0 209.036804 513.0 210.044693 177.0 220.029297 63.0 249.068695 42.0 260.061798 32.0 261.069397 52.0 264.092896 103.0 276.092896 167.0 279.080292 26.0 294.10379 999.0 339.200714 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352584 PEPMASS=452.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 55.9902 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083539:Urine_StrokeDrugs_57_T10_NEG:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352584 SCANS=31045 71.012299 153.0 71.012901 278.0 71.013397 383.0 71.014 317.0 71.014603 189.0 72.992599 142.0 72.993202 129.0 75.007599 168.0 75.008202 263.0 75.008797 266.0 75.009399 172.0 85.027702 145.0 85.028397 283.0 85.029198 419.0 85.0299 384.0 85.030701 239.0 87.0084 157.0 87.009201 156.0 95.012901 111.0 95.013802 146.0 95.014702 114.0 97.028503 123.0 97.029404 163.0 97.030296 128.0 99.007896 175.0 99.008904 201.0 99.009804 141.0 113.021698 319.0 113.022797 653.0 113.024002 999.0 113.025101 969.0 113.026199 619.0 113.027397 294.0 122.037399 127.0 135.041504 132.0 135.042999 277.0 135.044495 431.0 135.045898 425.0 135.047394 272.0 135.048904 130.0 137.024704 123.0 175.021805 113.0 175.024002 168.0 175.026199 157.0 276.151001 273.0 276.155396 499.0 276.159698 695.0 276.164093 585.0 276.168396 352.0 276.172791 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352585 PEPMASS=698.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 478.1774 Da; putative annotation: N/A; putative formula: C23H30N2O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:3263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352585 SCANS=31046 89.025299 28.0 128.035095 11.0 142.050598 12.0 153.0298 24.0 220.084702 29.0 286.103607 84.0 314.098389 105.0 332.093292 54.0 334.116302 54.0 360.046814 56.0 477.170288 86.0 537.196777 699.0 579.232422 24.0 597.217224 556.0 654.299194 51.0 663.264221 25.0 680.285583 39.0 680.308289 26.0 698.18573 157.0 698.255615 999.0 698.305298 470.0 698.335205 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352586 PEPMASS=291.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 61.9858 Da; putative annotation: N/A; putative formula: CH4O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_SEG14_Ga.ve._1-A,3_01_16795:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352586 SCANS=31047 48.616901 16.0 54.059502 24.0 59.890999 21.0 67.2136 17.0 69.613701 19.0 71.361801 17.0 80.224899 25.0 83.7164 17.0 84.201202 13.0 84.866699 27.0 85.665604 23.0 94.329102 17.0 114.946404 21.0 142.042892 17.0 143.056 24.0 149.640503 20.0 157.680206 30.0 158.035797 82.0 159.042892 253.0 159.304794 17.0 171.042206 57.0 174.315308 17.0 187.007599 19.0 192.200195 16.0 196.071503 15.0 200.181107 22.0 201.838898 17.0 202.066193 21.0 203.009506 38.0 203.078903 27.0 203.990906 14.0 208.097702 19.0 210.061996 19.0 210.931702 18.0 211.080399 86.0 211.969299 17.0 212.076508 34.0 218.227997 22.0 220.715302 22.0 226.087204 20.0 228.029007 23.0 229.091202 101.0 245.257706 14.0 246.935303 39.0 247.096497 999.0 248.102295 155.0 250.980698 13.0 258.061798 17.0 273.134186 25.0 291.093597 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352587 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 9.9842 Da; putative annotation: N/A; putative formula: C15H24N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T16_Final:scan:3927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352587 SCANS=31048 54.576599 128.0 59.013199 635.0 62.6833 120.0 63.202301 124.0 71.013298 508.0 73.029099 999.0 83.872002 166.0 85.029198 902.0 87.008499 774.0 87.972298 172.0 89.024101 166.0 90.6968 150.0 99.401604 141.0 101.0243 621.0 104.986198 331.0 107.922798 144.0 119.708801 151.0 123.750198 144.0 130.473206 148.0 130.998398 354.0 131.035095 312.0 132.981201 377.0 133.052597 171.0 147.756104 207.0 159.860504 149.0 161.045395 377.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352588 PEPMASS=213.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 42.9759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Pre:scan:3849 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352588 SCANS=31049 51.030701 75.0 55.083599 81.0 59.6171 92.0 61.657299 80.0 73.948097 77.0 77.594704 94.0 89.327904 90.0 93.034798 90.0 96.724098 89.0 125.024498 316.0 128.846405 87.0 129.767899 93.0 134.908096 89.0 145.486099 88.0 149.4328 93.0 151.003906 269.0 168.923798 96.0 169.014206 999.0 170.018494 126.0 171.630493 108.0 173.1418 116.0 213.004105 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352589 PEPMASS=289.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Leu (delta mass: 30.0111 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:44:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352589 SCANS=31050 74.025002 34.0 80.9655 14.0 84.045898 17.0 88.041 36.0 116.0728 12.0 127.051804 124.0 130.087601 999.0 144.066406 30.0 158.045197 14.0 183.148697 33.0 187.1073 31.0 227.139404 283.0 241.119202 194.0 259.131287 14.0 271.130188 132.0 289.141693 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352590 PEPMASS=349.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 156.0594 Da; putative annotation: N/A; putative formula: C4H8N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098371_n:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352590 SCANS=31051 59.012299 121.0 71.012299 282.0 72.991402 259.0 73.028 138.0 75.007103 234.0 78.957497 154.0 85.008598 68.0 85.027901 100.0 89.022797 210.0 96.958397 193.0 96.968201 159.0 97.028 103.0 99.007202 125.0 99.043297 83.0 101.022903 257.0 105.017097 91.0 113.022903 234.0 115.0196 155.0 119.0336 100.0 125.022903 223.0 129.018295 85.0 131.0336 100.0 133.013199 107.0 135.029007 86.0 139.000397 265.0 143.0336 113.0 149.044403 170.0 157.029999 144.0 161.044403 165.0 163.059906 172.0 165.039597 76.0 178.994507 138.0 179.055496 106.0 187.041107 486.0 193.034195 104.0 206.987198 121.0 207.050598 129.0 214.933899 65.0 229.0327 186.0 229.053604 96.0 232.703506 63.0 242.219406 69.0 259.063202 563.0 274.269104 74.0 280.936401 404.0 281.026306 78.0 281.088409 70.0 343.67749 68.0 349.057709 124.0 349.095093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352591 PEPMASS=263.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 112.0526 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352591 SCANS=31052 57.0336 79.0 59.012798 999.0 61.446499 46.0 62.3666 49.0 64.180801 48.0 71.012802 94.0 72.992104 87.0 73.028397 115.0 75.007896 276.0 83.048302 41.0 85.028603 79.0 87.007896 387.0 89.023102 96.0 97.0289 54.0 99.044197 164.0 111.043999 63.0 113.023697 56.0 124.663498 50.0 133.049896 48.0 145.049698 337.0 153.054993 156.0 169.632401 49.0 176.108307 62.0 185.081207 96.0 219.077698 69.0 219.115799 79.0 219.149994 55.0 219.845901 52.0 220.759293 256.0 227.093994 58.0 230.694107 52.0 244.889694 88.0 245.103302 52.0 263.080414 68.0 263.112488 573.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352592 PEPMASS=429.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 162.0528 Da; putative annotation: myo-Inositol; putative formula: C6H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352592 SCANS=31053 52.101601 56.0 59.0126 100.0 61.987099 82.0 64.1399 71.0 64.903099 56.0 71.012604 126.0 72.991798 137.0 73.028297 62.0 73.072998 59.0 74.972702 65.0 75.0075 314.0 77.126701 80.0 85.028397 245.0 87.0075 738.0 88.986801 140.0 89.0233 219.0 91.152496 58.0 95.012802 88.0 99.0075 438.0 101.023201 187.0 103.400597 64.0 104.0392 59.0 105.974602 58.0 106.820396 64.0 111.007797 141.0 111.966698 69.0 113.023201 219.0 120.454903 69.0 120.757797 61.0 124.199799 59.0 125.024002 72.0 129.018097 585.0 139.002396 85.0 143.033997 76.0 154.211807 59.0 156.126099 64.0 157.013504 174.0 159.9543 57.0 171.028595 100.0 179.055603 81.0 193.071106 833.0 193.531601 66.0 215.790894 999.0 215.804092 355.0 215.811203 75.0 266.990509 72.0 284.65451 62.0 351.093506 86.0 372.893311 76.0 429.124115 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352593 PEPMASS=396.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 215.0234 Da; putative annotation: N/A; putative formula: C12HN5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352593 SCANS=31054 57.976002 87.0 58.9963 23.0 59.014599 119.0 84.0448 16.0 85.029404 13.0 86.007896 65.0 101.007004 270.0 101.024803 35.0 128.017807 999.0 130.087097 13.0 131.035004 22.0 163.0625 140.0 223.082108 49.0 227.140503 10.0 261.059296 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352594 PEPMASS=619.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 470.1423 Da; putative annotation: N/A; putative formula: C21H26O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:7325 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352594 SCANS=31055 51.348499 111.0 59.0126 204.0 61.987202 129.0 71.012703 213.0 89.023201 184.0 94.235199 107.0 113.023499 543.0 116.517502 105.0 131.034195 146.0 152.870605 98.0 193.050507 999.0 221.003799 234.0 265.070801 617.0 353.108612 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352595 PEPMASS=273.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxymethamphetamine (delta mass: 93.0104 Da; putative annotation: N/A; putative formula: H4N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352595 SCANS=31056 57.036098 172.0 59.0112 688.0 61.985401 516.0 73.030296 172.0 74.985298 172.0 79.051399 172.0 79.9524 344.0 81.0317 172.0 83.050598 344.0 85.0243 172.0 93.0345 344.0 99.041397 344.0 106.039398 344.0 107.046204 688.0 109.025497 688.0 110.019798 172.0 111.008202 172.0 113.020699 172.0 119.037804 172.0 121.025597 688.0 122.0373 860.0 123.042297 688.0 125.055199 516.0 131.047302 172.0 134.033997 516.0 135.039795 688.0 136.024796 172.0 137.018295 172.0 139.069107 516.0 143.103806 172.0 145.057297 172.0 149.055405 344.0 151.029999 172.0 155.098602 172.0 160.018494 172.0 162.058807 172.0 163.074799 344.0 167.043396 172.0 169.049301 172.0 193.089493 344.0 199.075897 344.0 211.059402 344.0 213.095901 344.0 225.074707 344.0 227.160599 344.0 229.079498 516.0 241.078598 516.0 243.1035 999.0 273.116302 344.0 273.225494 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352596 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352596 SCANS=31057 57.033501 439.0 59.012798 999.0 71.012802 188.0 71.049004 63.0 72.991898 171.0 73.028297 345.0 75.007599 188.0 83.049301 145.0 85.028397 178.0 87.007698 934.0 87.044098 94.0 89.0233 127.0 95.049202 93.0 97.028297 76.0 97.064903 295.0 99.043999 203.0 101.023399 94.0 109.064796 108.0 111.043999 149.0 111.079697 69.0 113.059898 227.0 115.038902 127.0 123.080399 70.0 125.059601 140.0 125.096199 62.0 127.0392 101.0 127.075798 87.0 129.054794 100.0 139.038696 76.0 139.075607 147.0 141.054398 93.0 143.070602 280.0 151.075699 76.0 155.070602 103.0 160.8414 68.0 183.102402 75.0 201.076004 94.0 215.092499 88.0 221.048004 108.0 221.072693 109.0 260.247711 61.0 297.16861 94.0 299.149414 150.0 313.166901 67.0 315.144501 82.0 315.181305 84.0 341.159485 107.0 359.12619 108.0 359.172485 647.0 359.210602 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352597 PEPMASS=350.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GalacturonicAcid (delta mass: 157.0422 Da; putative annotation: N/A; putative formula: C4H7N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352597 SCANS=31058 59.013401 32.0 67.913002 26.0 71.013702 28.0 72.992897 68.0 73.029404 35.0 85.029099 28.0 87.008499 120.0 93.746498 23.0 101.0242 40.0 103.040199 30.0 105.265999 25.0 113.024498 229.0 114.0243 50.0 125.070602 25.0 131.034897 70.0 131.082596 26.0 156.034897 95.0 157.013596 41.0 162.622101 30.0 174.045593 121.0 175.024796 134.0 192.051407 63.0 198.124802 27.0 200.025406 36.0 216.055695 47.0 246.065704 157.0 290.056885 83.0 350.078003 999.0 350.117706 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352598 PEPMASS=687.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 184.0344 Da; putative annotation: N/A; putative formula: C4H4N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_34_HILICneg:scan:14126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352598 SCANS=31059 51.125599 99.0 62.3815 81.0 71.013802 419.0 71.223602 89.0 79.899002 90.0 89.382599 94.0 101.0242 150.0 111.006897 163.0 148.664398 93.0 153.017807 393.0 165.016998 397.0 183.027206 111.0 195.028305 105.0 243.048401 702.0 273.062805 103.0 335.73111 85.0 345.082214 414.0 363.094604 99.0 369.219391 90.0 687.195679 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352599 PEPMASS=337.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 158.0194 Da; putative annotation: N/A; putative formula: C10H6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-rf:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352599 SCANS=31060 44.9944 999.0 55.0154 55.0 59.006901 221.0 61.984299 221.0 71.011101 111.0 73.020699 55.0 78.916496 55.0 83.018501 55.0 85.0243 111.0 87.002899 111.0 89.024101 166.0 95.009003 55.0 96.955902 55.0 99.006401 55.0 101.017601 276.0 112.017303 55.0 113.022102 221.0 119.026901 221.0 119.942497 55.0 131.039093 55.0 134.051804 55.0 135.038101 55.0 150.028107 55.0 152.993103 55.0 156.031006 55.0 161.038696 166.0 162.024704 55.0 164.059692 55.0 182.046097 55.0 186.061493 55.0 197.107605 55.0 199.135193 111.0 205.054901 55.0 213.103897 55.0 216.074707 55.0 219.082703 166.0 221.100906 55.0 241.137299 55.0 249.093506 111.0 261.038086 55.0 263.133606 111.0 271.117706 55.0 274.877106 111.0 275.077515 55.0 293.0513 55.0 294.057892 55.0 299.150391 55.0 301.120087 55.0 319.093414 111.0 337.200409 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352600 PEPMASS=375.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 197.0751 Da; putative annotation: N/A; putative formula: C13H12NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T7.30.HWS1_neg:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352600 SCANS=31061 89.023697 424.0 112.983803 139.0 119.033501 387.0 134.037994 845.0 135.043701 467.0 149.059998 999.0 150.063705 262.0 162.030502 836.0 163.039795 144.0 165.054901 146.0 177.054901 219.0 179.057907 129.0 195.066101 299.0 196.065002 109.0 201.121597 145.0 215.138397 160.0 287.159088 356.0 297.0961 259.0 298.1008 109.0 331.096893 149.0 343.100311 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352601 PEPMASS=581.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 240.0863 Da; putative annotation: N/A; putative formula: C9H12N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A8_RA8_01_8470:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352601 SCANS=31062 135.054199 25.0 155.0383 106.0 179.033203 42.0 191.847397 51.0 239.055603 112.0 245.002701 80.0 257.691895 65.0 266.564789 35.0 268.188812 37.0 269.059814 37.0 269.087097 72.0 271.084991 28.0 297.092987 74.0 299.091888 271.0 311.089508 81.0 327.116913 62.0 329.107605 264.0 341.105408 101.0 353.104187 110.0 371.115387 999.0 389.107391 58.0 401.13089 547.0 402.119507 29.0 431.142212 50.0 443.138 33.0 461.159302 59.0 473.136688 67.0 473.166504 104.0 491.149109 290.0 535.221985 88.0 563.161621 33.0 563.227783 61.0 581.180908 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352602 PEPMASS=1109.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 930.5196 Da; putative annotation: N/A; putative formula: C61H66N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ83_neg_1:scan:4152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352602 SCANS=31063 85.028198 141.0 89.023499 490.0 97.028603 91.0 101.023201 329.0 107.557098 100.0 113.023598 536.0 114.824303 97.0 119.0336 124.0 141.864502 89.0 143.034302 125.0 149.045807 102.0 161.0448 186.0 168.046005 79.0 168.070999 81.0 202.886902 98.0 219.824905 382.0 287.901703 84.0 288.932587 93.0 299.735809 85.0 303.147888 150.0 389.219208 91.0 739.464905 136.0 742.02832 88.0 901.518921 999.0 1063.561646 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352603 PEPMASS=212.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 63.0474 Da; putative annotation: N/A; putative formula: C5H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352603 SCANS=31064 52.523899 11.0 52.865501 12.0 54.248501 11.0 59.012798 63.0 60.3218 12.0 67.516701 12.0 75.028397 11.0 80.049698 63.0 106.065498 52.0 108.044502 84.0 120.044502 28.0 120.080803 18.0 121.052696 13.0 122.060402 504.0 124.075699 48.0 126.055 17.0 127.541603 13.0 133.052994 29.0 134.060394 562.0 135.031799 57.0 136.040207 23.0 136.076004 51.0 138.055099 20.0 148.076202 670.0 148.182602 12.0 150.055496 261.0 152.071198 156.0 152.901596 14.0 161.047302 43.0 162.055496 19.0 164.034698 13.0 164.071396 172.0 165.042007 36.0 166.051605 15.0 166.086807 176.0 168.066498 22.0 168.1138 17.0 168.138901 38.0 176.071503 256.0 178.051605 13.0 180.066101 38.0 192.065704 13.0 193.037201 14.0 194.081894 999.0 198.076904 76.0 212.071198 20.0 212.092697 298.0 212.115601 14.0 212.139694 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352604 PEPMASS=842.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.537 Da; putative annotation: N/A; putative formula: C39H73N3O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SPC-WM_n:scan:6829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352604 SCANS=31065 78.958504 174.0 89.023598 947.0 91.209 114.0 101.023499 999.0 113.024002 488.0 119.034401 370.0 121.036697 116.0 143.034897 165.0 152.995193 231.0 158.742096 99.0 161.044601 136.0 191.499298 112.0 210.864594 112.0 215.7509 259.0 283.264587 409.0 305.051605 145.0 365.703613 140.0 419.259094 126.0 452.425415 113.0 634.616089 300.0 835.803284 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352605 PEPMASS=265.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 95.0419 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000079601:100324_neg_micropoll_22:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352605 SCANS=31066 53.3433 105.0 56.5546 88.0 61.4174 109.0 65.043198 89.0 67.340797 98.0 78.253601 107.0 91.615303 91.0 101.939796 83.0 104.886803 87.0 112.049599 92.0 112.473503 95.0 139.465103 112.0 149.6866 91.0 160.087906 99.0 163.090805 94.0 170.003296 134.0 177.092697 287.0 185.026794 269.0 192.543396 86.0 193.0448 88.0 197.081299 168.0 221.081299 999.0 221.1203 116.0 237.053696 91.0 264.984985 188.0 265.071686 940.0 265.10791 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352606 PEPMASS=577.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 352.2616 Da; putative annotation: N/A; putative formula: C21H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352606 SCANS=31067 71.012199 179.0 72.991898 37.0 73.028198 33.0 75.007202 557.0 79.1511 29.0 83.012199 54.0 85.028 226.0 87.007202 218.0 87.043297 46.0 89.022697 32.0 101.023003 37.0 111.007301 290.0 113.022797 109.0 115.038597 37.0 120.157097 28.0 127.038597 48.0 129.018097 298.0 134.035507 31.0 138.354004 26.0 151.111099 75.0 165.236603 34.0 167.034103 47.0 169.122696 134.0 198.407898 30.0 288.95871 42.0 321.244385 91.0 351.2547 136.0 454.109314 31.0 559.313416 194.0 577.323303 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352607 PEPMASS=158.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 26.9829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_El15644_14:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352607 SCANS=31068 50.3731 18.0 59.012699 31.0 64.115799 18.0 68.994499 41.0 74.023399 30.0 74.913902 18.0 75.003998 21.0 86.059898 119.0 88.039299 61.0 89.023102 76.0 92.994598 134.0 96.833603 20.0 97.064598 24.0 99.924698 84.0 113.059502 147.0 114.047203 18.0 114.054802 999.0 114.091301 63.0 115.057999 47.0 115.0755 25.0 115.919502 33.0 116.994698 29.0 128.0495 26.0 130.065002 40.0 157.899796 21.0 158.046097 41.0 158.060104 79.0 158.080902 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352608 PEPMASS=483.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 304.0612 Da; putative annotation: N/A; putative formula: C14H13N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097034_n:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352608 SCANS=31069 53.032902 37.0 59.009602 65.0 59.012402 999.0 71.012199 148.0 72.9916 81.0 76.269402 41.0 81.0364 42.0 84.6464 41.0 84.810303 42.0 89.022797 242.0 94.993202 42.0 96.296303 44.0 96.958603 285.0 97.028099 51.0 97.4356 43.0 104.0541 44.0 164.303604 41.0 167.033905 46.0 171.065598 167.0 189.076202 58.0 230.582794 41.0 243.033493 153.0 247.722595 47.0 248.4608 44.0 271.155914 146.0 277.141296 47.0 278.38089 49.0 289.072388 74.0 303.054688 76.0 303.123291 91.0 307.068115 45.0 333.135803 128.0 362.613403 51.0 363.076202 123.0 423.097595 190.0 453.175598 50.0 483.116791 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352609 PEPMASS=1431.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1252.4959 Da; putative annotation: N/A; putative formula: C51H84N2O33) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352609 SCANS=31070 71.018097 104.0 87.007896 193.0 89.024498 446.0 95.012802 96.0 99.011497 96.0 101.0271 498.0 103.040199 191.0 107.0522 117.0 109.027603 177.0 113.023903 999.0 114.028397 212.0 119.0345 316.0 125.0215 326.0 126.033897 123.0 127.0411 233.0 143.033798 222.0 155.033295 230.0 159.026596 137.0 161.046204 170.0 163.062302 446.0 167.069305 105.0 169.047394 167.0 185.034805 110.0 204.061707 102.0 205.071106 464.0 213.076004 100.0 215.057693 134.0 247.0811 344.0 273.10199 98.0 289.092407 257.0 331.102905 209.0 395.218689 109.0 471.12381 138.0 487.250488 115.0 673.324219 109.0 675.318176 248.0 951.418274 100.0 964.425781 114.0 969.418579 166.0 981.416382 131.0 1053.418701 136.0 1180.515869 102.0 1205.495483 96.0 1242.475464 112.0 1282.524414 134.0 1325.515015 141.0 1343.486206 103.0 1343.549927 191.0 1383.531372 178.0 1385.555786 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352610 PEPMASS=1415.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1236.4992 Da; putative annotation: N/A; putative formula: C90H60N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352610 SCANS=31071 71.013397 127.0 85.028999 250.0 87.0093 152.0 89.023804 307.0 99.006798 125.0 101.023804 250.0 111.006599 128.0 113.023499 999.0 119.034897 283.0 124.014503 219.0 125.023102 240.0 127.0392 234.0 131.033096 237.0 137.022995 145.0 143.033493 291.0 145.0495 127.0 149.042297 219.0 161.042999 146.0 163.060593 453.0 205.070999 238.0 289.093811 124.0 561.290222 169.0 675.325684 138.0 689.333923 123.0 707.352295 122.0 803.373901 130.0 821.375977 261.0 949.431091 164.0 953.433289 187.0 967.44043 148.0 995.434082 137.0 1019.437988 114.0 1037.464844 116.0 1063.454834 128.0 1105.478027 175.0 1123.474731 184.0 1165.489136 224.0 1166.504517 114.0 1183.505371 181.0 1207.503174 317.0 1208.50354 154.0 1225.502319 260.0 1226.501709 129.0 1267.530518 397.0 1285.529053 168.0 1309.531616 154.0 1327.543579 303.0 1328.537598 141.0 1369.553223 762.0 1370.546143 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352611 PEPMASS=523.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 390.3132 Da; putative annotation: N/A; putative formula: C25H42O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E37_NEG:scan:5435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352611 SCANS=31072 52.5723 62.0 57.033199 107.0 57.7612 59.0 58.930599 59.0 59.012501 120.0 69.561203 103.0 69.564201 370.0 72.991898 101.0 79.955902 80.0 81.0336 73.0 83.049301 71.0 84.043297 73.0 96.780701 143.0 109.064201 123.0 110.812698 73.0 182.952499 61.0 196.441605 54.0 235.722397 51.0 242.389603 54.0 277.093109 69.0 389.306885 101.0 461.325195 120.0 479.336304 139.0 505.318695 175.0 523.331116 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352612 PEPMASS=783.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 590.5227 Da; putative annotation: N/A; putative formula: C45H66O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:8937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352612 SCANS=31073 59.012699 41.0 71.012703 148.0 72.991898 83.0 73.028503 18.0 75.007698 294.0 85.028503 262.0 87.007896 49.0 89.023499 49.0 92.217499 88.0 95.012901 78.0 99.007896 152.0 103.002899 72.0 113.023697 716.0 113.031799 34.0 115.003098 39.0 117.018501 94.0 129.018494 43.0 139.972504 17.0 147.502502 17.0 157.012604 44.0 175.023697 102.0 175.313599 19.0 181.060394 17.0 186.253098 16.0 193.033707 55.0 205.070602 26.0 231.049103 19.0 249.059906 130.0 255.231506 538.0 269.247101 373.0 281.223206 17.0 281.246796 605.0 295.26239 999.0 297.278015 61.0 531.31427 46.0 545.330383 77.0 613.430176 17.0 771.035217 17.0 783.55542 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352613 PEPMASS=867.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 688.2833 Da; putative annotation: N/A; putative formula: C28H45N6O12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SPC-WM_n:scan:6057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352613 SCANS=31074 78.958099 235.0 85.028 101.0 87.008003 60.0 89.023697 999.0 97.438698 65.0 100.932701 185.0 101.016403 69.0 101.023598 957.0 102.027 93.0 113.023598 510.0 114.026703 67.0 115.919403 207.0 116.919998 103.0 119.033997 227.0 140.318802 72.0 143.033203 122.0 152.995697 376.0 161.044907 127.0 253.596893 70.0 283.264099 554.0 284.267303 331.0 305.033997 124.0 359.297302 169.0 360.299805 79.0 419.259399 113.0 420.259796 114.0 436.546692 82.0 659.616089 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352614 PEPMASS=379.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352614 SCANS=31075 57.0336 123.0 59.012798 485.0 69.0336 95.0 71.012802 324.0 72.992302 397.0 73.028702 410.0 75.007797 417.0 83.012802 162.0 83.049202 138.0 85.028702 396.0 86.023903 114.0 87.007896 319.0 89.023697 118.0 95.0494 138.0 97.028397 139.0 98.023804 89.0 99.007797 135.0 99.044197 231.0 101.023499 251.0 101.060303 90.0 107.049301 104.0 109.028503 133.0 110.023804 175.0 111.044502 237.0 113.023903 211.0 113.060303 119.0 115.0392 218.0 123.044998 182.0 125.060402 127.0 127.039101 149.0 137.059906 131.0 149.060196 99.0 161.096802 84.0 189.092194 131.0 190.087006 89.0 207.049896 103.0 216.104904 100.0 225.699402 187.0 273.1185 104.0 275.138611 100.0 303.098694 172.0 303.138214 165.0 317.1091 167.0 317.147614 119.0 335.117188 328.0 335.164001 88.0 343.139099 146.0 361.139313 252.0 379.107208 906.0 379.158386 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352615 PEPMASS=381.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 186.1049 Da; putative annotation: N/A; putative formula: C6H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352615 SCANS=31076 57.0336 166.0 59.012798 441.0 71.0131 152.0 72.992302 311.0 73.028603 423.0 75.007797 140.0 85.028503 221.0 87.007896 200.0 95.0495 129.0 97.028801 214.0 97.064903 151.0 99.044197 167.0 109.028503 119.0 111.044296 122.0 123.044899 143.0 123.080299 131.0 125.024399 118.0 125.059601 148.0 137.060593 141.0 137.097 160.0 149.060593 161.0 161.059799 110.0 163.075897 140.0 163.113205 115.0 173.060501 113.0 187.113907 117.0 199.112396 134.0 201.091995 147.0 203.1082 151.0 205.087402 137.0 215.108093 116.0 217.123505 202.0 219.4496 157.0 219.475403 442.0 231.104904 129.0 231.138397 137.0 243.141907 124.0 261.1138 293.0 261.149597 193.0 275.130615 137.0 277.107513 117.0 287.130188 147.0 305.140289 225.0 335.151398 128.0 337.127289 117.0 337.167114 169.0 349.131592 122.0 363.1492 109.0 381.114807 336.0 381.160095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352616 PEPMASS=294.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 117.0042 Da; putative annotation: N/A; putative formula: C7H3NO-1S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352616 SCANS=31077 50.876598 21.0 51.092201 19.0 54.869598 21.0 55.028801 22.0 57.0331 75.0 58.655701 20.0 59.012501 116.0 61.9869 203.0 68.994301 34.0 71.012398 161.0 72.991699 73.0 74.641701 25.0 83.012299 26.0 84.432404 21.0 85.028099 255.0 87.007599 136.0 89.023003 329.0 92.177399 26.0 96.958801 43.0 99.007599 50.0 101.730103 24.0 102.987801 37.0 111.007301 27.0 112.295303 23.0 112.984299 87.0 115.002403 182.0 129.018204 185.0 130.982407 101.0 156.938797 28.0 157.010696 119.0 158.977905 108.0 159.028503 59.0 165.0392 32.0 209.065994 999.0 210.068893 70.0 294.044495 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352617 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 77.9866 Da; putative annotation: N/A; putative formula: CH3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_ElAB12n2_18:scan:4459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352617 SCANS=31078 59.012901 252.0 68.994499 99.0 71.012802 340.0 72.991997 110.0 74.023399 85.0 75.007599 224.0 80.963799 86.0 85.028397 293.0 87.007797 90.0 89.023499 314.0 95.012901 88.0 96.959 93.0 99.007599 181.0 101.023399 281.0 112.984299 314.0 113.023399 686.0 114.026901 87.0 119.033897 80.0 123.044098 207.0 124.047997 85.0 125.0233 86.0 161.044907 141.0 165.863602 67.0 167.033707 742.0 168.037399 543.0 169.039307 126.0 174.054993 79.0 193.0336 68.0 197.021393 219.0 219.428299 81.0 227.054001 83.0 232.054993 68.0 249.060699 401.0 250.065399 304.0 251.066299 89.0 255.003693 102.0 257.041901 291.0 267.070496 130.0 268.073792 133.0 291.128387 167.0 294.979614 67.0 341.108185 161.0 374.214813 70.0 375.172913 66.0 389.186005 70.0 400.099701 101.0 418.107086 548.0 418.178314 999.0 419.097595 758.0 419.190613 713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352618 PEPMASS=808.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 628.9753 Da; putative annotation: N/A; putative formula: C24H19N7S7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SPC-WM_n:scan:6373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352618 SCANS=31079 78.958298 25.0 83.013199 47.0 85.028702 95.0 87.008003 55.0 89.023697 999.0 95.0131 62.0 99.008003 12.0 101.023598 917.0 113.023697 446.0 113.032799 14.0 119.034203 205.0 125.023697 14.0 131.034393 44.0 140.011002 32.0 143.034393 70.0 149.045105 25.0 161.045105 83.0 179.055695 25.0 196.0383 27.0 237.222702 35.0 263.237915 40.0 305.048309 17.0 333.280609 19.0 334.283508 17.0 347.332489 24.0 359.295807 727.0 360.299194 717.0 361.306793 76.0 362.314911 38.0 364.359009 36.0 365.342407 83.0 390.374115 100.0 406.368988 24.0 446.306091 30.0 447.310699 29.0 464.314789 57.0 465.319214 64.0 598.593323 13.0 616.603821 18.0 628.610229 12.0 646.614624 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352619 PEPMASS=810.724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.6675 Da; putative annotation: N/A; putative formula: C43H85NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SFG-WM_n:scan:7035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352619 SCANS=31080 83.012703 42.0 85.028503 101.0 87.0075 42.0 89.023399 999.0 89.028801 16.0 95.012703 57.0 99.007599 14.0 101.023399 873.0 101.0298 13.0 113.014397 19.0 113.023399 447.0 119.025101 17.0 119.033897 202.0 125.023903 11.0 131.034302 46.0 143.033905 74.0 149.044098 16.0 152.994995 38.0 161.044907 72.0 179.055496 25.0 202.013504 10.0 237.221603 37.0 263.236298 22.0 281.247101 22.0 282.109589 10.0 283.263092 55.0 305.034912 31.0 349.34549 26.0 361.31131 41.0 366.373108 28.0 367.356689 74.0 392.389313 97.0 408.384399 29.0 419.253693 13.0 618.625916 21.0 630.619324 12.0 648.628418 94.0 709.517883 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352620 PEPMASS=642.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALLOSE (delta mass: 463.8239 Da; putative annotation: N/A; putative formula: C16H4N2O-1S8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000798:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352620 SCANS=31081 50.7631 33.0 59.012501 681.0 61.9869 138.0 62.142799 34.0 63.5396 40.0 71.012497 208.0 75.007401 54.0 78.917397 58.0 78.957703 209.0 84.989098 999.0 89.023003 476.0 101.023201 318.0 113.022903 159.0 115.038803 32.0 119.0336 182.0 131.0336 37.0 142.263306 36.0 143.034195 44.0 152.9944 384.0 161.044998 61.0 179.054703 126.0 213.047302 55.0 213.056198 42.0 243.395996 35.0 255.232101 205.0 256.234802 39.0 279.232788 367.0 280.237488 36.0 281.247803 313.0 282.252899 68.0 283.263611 524.0 284.267395 182.0 303.23291 222.0 304.237305 235.0 305.216003 357.0 305.248291 179.0 311.222687 39.0 325.203705 33.0 327.232391 133.0 339.201294 45.0 341.108612 316.0 342.111603 47.0 375.394806 36.0 386.291992 329.0 480.441711 546.0 560.408691 212.0 582.549072 129.0 624.606995 35.0 642.429077 123.0 642.490906 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352621 PEPMASS=1592.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1413.2647 Da; putative annotation: N/A; putative formula: C92H156N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SPC-WM_n:scan:6363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352621 SCANS=31082 89.023697 754.0 99.871399 98.0 101.023499 716.0 113.023697 290.0 119.033699 198.0 123.637703 101.0 143.035004 115.0 161.043793 118.0 187.319199 122.0 305.024414 130.0 305.055786 187.0 333.279388 999.0 334.28299 578.0 359.296997 282.0 360.299988 113.0 361.305786 107.0 521.625122 124.0 1027.486084 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352622 PEPMASS=688.831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 509.7749 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-GM_n:scan:3243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352622 SCANS=31083 83.5812 24.0 85.028801 99.0 87.008102 26.0 89.023598 875.0 90.555099 30.0 95.012703 58.0 101.023499 785.0 104.763298 29.0 113.023598 412.0 113.0429 35.0 119.034203 474.0 119.042999 45.0 127.374702 29.0 131.034195 54.0 143.034607 73.0 161.044601 73.0 181.158997 34.0 198.187103 57.0 199.1707 112.0 224.201202 190.0 237.222198 52.0 240.195694 83.0 263.23819 103.0 305.048004 94.0 369.353302 29.0 432.420685 42.0 448.415985 44.0 450.432495 86.0 462.433105 33.0 480.441986 999.0 481.446594 119.0 642.487976 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352623 PEPMASS=726.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.566 Da; putative annotation: N/A; putative formula: C33H69N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SFG-WM_n:scan:5214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352623 SCANS=31084 78.958099 19.0 83.012802 39.0 83.084999 17.0 85.028702 97.0 87.007797 56.0 89.023499 999.0 89.028603 15.0 89.029999 26.0 95.012802 69.0 101.023399 943.0 101.031197 32.0 110.340202 18.0 113.023399 443.0 113.030296 10.0 119.033897 215.0 131.033493 40.0 143.033905 71.0 152.996094 19.0 161.044693 84.0 179.055206 17.0 193.677399 16.0 193.949997 18.0 220.840302 18.0 221.158707 18.0 237.219894 31.0 263.237396 29.0 265.252991 28.0 279.230804 21.0 281.247711 38.0 282.280304 26.0 283.263885 123.0 305.018402 19.0 305.053589 51.0 305.247894 270.0 306.251709 53.0 307.256012 31.0 308.296204 90.0 324.287506 21.0 481.039215 20.0 527.71582 17.0 532.80188 19.0 534.52063 24.0 546.517578 20.0 547.63147 17.0 564.537109 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352624 PEPMASS=843.599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.5434 Da; putative annotation: N/A; putative formula: C44H72O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-GM_n:scan:6765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352624 SCANS=31085 78.958298 44.0 83.0131 56.0 85.028503 86.0 86.190102 48.0 89.023598 999.0 99.881104 46.0 101.023598 807.0 113.023598 390.0 119.034698 235.0 131.034103 44.0 143.034302 82.0 161.045303 99.0 165.767807 42.0 179.054398 50.0 273.8909 55.0 305.028198 85.0 305.062195 55.0 465.341003 51.0 635.618713 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352625 PEPMASS=289.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 126.0684 Da; putative annotation: N/A; putative formula: C7H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352625 SCANS=31086 57.0336 121.0 59.012798 332.0 71.012604 169.0 71.049103 96.0 72.992104 220.0 73.028397 360.0 75.007797 199.0 81.0336 70.0 83.012703 72.0 83.049301 158.0 85.028503 214.0 87.007599 196.0 87.044296 158.0 95.049103 136.0 97.028397 169.0 97.064903 91.0 99.007797 67.0 99.044098 248.0 101.023201 208.0 101.059898 72.0 107.049202 123.0 109.064697 134.0 111.0448 140.0 111.080704 84.0 113.0233 133.0 113.059898 129.0 115.039398 94.0 123.044403 76.0 125.023804 64.0 125.059898 139.0 127.038696 86.0 129.018402 127.0 135.0439 64.0 137.059799 88.0 139.039993 93.0 139.0755 95.0 151.075806 91.0 153.056702 64.0 153.091003 67.0 165.092194 68.0 180.989502 67.0 213.113297 81.0 215.093002 75.0 220.496796 190.0 220.523407 152.0 257.101288 166.0 271.083313 70.0 271.117889 89.0 289.094604 100.0 289.128998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352626 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 68.0252 Da; putative annotation: N/A; putative formula: C4H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352626 SCANS=31087 58.429001 30.0 59.012402 34.0 59.364101 29.0 65.997101 29.0 67.808197 25.0 72.783798 27.0 81.826302 32.0 90.2183 28.0 92.049202 109.0 94.322899 35.0 95.7472 31.0 106.064903 66.0 108.044098 108.0 120.044296 32.0 123.030296 36.0 132.044006 172.0 133.028 93.0 134.059799 439.0 146.059601 53.0 148.039093 71.0 150.054901 96.0 174.054703 200.0 176.034607 43.0 176.070602 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352627 PEPMASS=405.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 212.0854 Da; putative annotation: Massbank:PR308256 alpha,beta-Dihydroresveratrol; putative formula: C14H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352627 SCANS=31088 56.787701 123.0 58.1469 103.0 59.013599 264.0 59.701199 89.0 61.590801 102.0 68.251297 114.0 71.013802 999.0 72.993103 158.0 75.008904 159.0 79.957603 249.0 81.034897 947.0 85.029999 510.0 87.4459 127.0 113.025497 484.0 123.046097 556.0 229.088104 129.0 290.990906 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352628 PEPMASS=490.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylmannosamine (delta mass: 270.113 Da; putative annotation: N/A; putative formula: C12H19N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_18:scan:4175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352628 SCANS=31089 59.012299 146.0 71.012199 97.0 71.931503 15.0 73.013802 71.0 73.027802 164.0 75.029503 81.0 79.230698 12.0 83.012398 20.0 89.022598 50.0 97.027702 94.0 100.038803 190.0 101.022797 358.0 101.527702 12.0 105.428299 12.0 107.044098 18.0 107.052498 999.0 112.039299 21.0 115.038696 19.0 119.033401 159.0 125.023499 15.0 142.049805 15.0 143.033401 16.0 155.586395 12.0 160.060501 56.0 161.044098 230.0 170.487396 14.0 181.015396 12.0 197.350098 13.0 197.366699 95.0 202.071106 100.0 210.711197 13.0 220.082001 87.0 258.395294 13.0 262.092407 347.0 284.089905 14.0 293.5625 13.0 299.373291 15.0 299.419189 14.0 304.102814 107.0 322.113098 18.0 356.378204 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352629 PEPMASS=541.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 378.1328 Da; putative annotation: N/A; putative formula: C20H18N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352629 SCANS=31090 57.033699 270.0 59.012901 543.0 71.012901 363.0 72.992203 433.0 73.028603 769.0 75.007797 387.0 80.915901 181.0 81.033798 238.0 83.048897 219.0 85.028503 572.0 87.007896 501.0 87.044296 293.0 89.023804 193.0 95.049301 207.0 97.028503 388.0 99.008003 275.0 99.044098 388.0 101.023499 401.0 107.0494 325.0 111.007896 188.0 111.044701 321.0 113.023201 328.0 115.038902 196.0 116.927498 267.0 121.065002 254.0 123.044296 335.0 125.023399 241.0 125.060303 209.0 129.018799 270.0 133.065598 323.0 135.044403 190.0 137.059296 180.0 139.039902 221.0 141.055405 283.0 145.049103 173.0 147.080597 212.0 149.060104 266.0 151.0392 192.0 151.076294 179.0 153.054199 224.0 160.841599 365.0 162.837799 239.0 163.076004 193.0 165.055405 347.0 173.060593 177.0 219.716202 999.0 235.346695 174.0 248.132706 174.0 303.158386 300.0 541.196106 463.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352630 PEPMASS=531.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 338.2973 Da; putative annotation: N/A; putative formula: C25H38) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T28_Final:scan:13219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352630 SCANS=31091 57.033901 126.0 57.110699 87.0 59.0131 213.0 59.683899 89.0 60.642399 89.0 61.987801 105.0 68.840103 92.0 69.044197 97.0 71.013298 197.0 73.028999 160.0 75.008202 302.0 79.498199 118.0 83.060097 116.0 84.588303 93.0 85.029099 346.0 89.024002 169.0 91.265099 99.0 91.9123 170.0 91.914703 170.0 94.671997 107.0 95.337303 125.0 102.093498 94.0 107.394897 123.0 109.474098 111.0 112.985497 250.0 113.0243 610.0 119.320999 119.0 123.481003 99.0 129.749603 102.0 152.970505 111.0 155.534805 108.0 175.024506 107.0 193.913193 141.0 237.425293 109.0 249.061707 170.0 281.248596 999.0 282.252014 278.0 296.786896 161.0 297.747711 141.0 413.061096 120.0 485.328613 238.0 531.318726 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352631 PEPMASS=421.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 162.1587 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352631 SCANS=31092 59.014599 45.0 128.035706 317.0 130.086304 207.0 136.042404 86.0 142.053497 59.0 154.063904 61.0 161.042694 62.0 179.052704 105.0 184.0746 40.0 185.057205 53.0 195.050507 55.0 195.089706 69.0 196.055099 69.0 199.069397 42.0 214.039093 43.0 215.141205 187.0 225.031204 44.0 241.007294 76.0 241.117599 175.0 248.140396 62.0 249.093903 62.0 259.128906 604.0 259.17749 47.0 259.192596 119.0 260.137207 63.0 274.089386 146.0 276.091888 82.0 277.090607 131.0 291.095306 168.0 292.129089 117.0 293.083099 67.0 313.142395 69.0 331.147308 863.0 331.208496 188.0 333.145599 90.0 339.177887 72.0 343.154602 55.0 361.163788 93.0 361.223785 149.0 377.185303 57.0 385.160492 96.0 403.113586 79.0 403.164398 138.0 421.063904 60.0 421.092712 81.0 421.124908 443.0 421.144104 121.0 421.17569 999.0 421.196594 212.0 421.225189 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352632 PEPMASS=906.482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 713.4463 Da; putative annotation: N/A; putative formula: C36H63N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:6360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352632 SCANS=31093 65.556999 129.0 67.547401 118.0 68.3312 127.0 70.137901 105.0 71.012901 410.0 72.0355 110.0 72.992104 330.0 74.472603 158.0 76.231796 100.0 85.028503 154.0 89.023499 135.0 89.733902 114.0 103.0765 164.0 106.228897 137.0 112.984901 170.0 113.023697 682.0 113.932297 109.0 133.013397 300.0 151.616898 109.0 154.995499 999.0 193.0345 127.0 194.140701 114.0 200.664307 127.0 215.016602 157.0 300.783203 117.0 303.497009 210.0 303.515594 168.0 539.89502 142.0 597.168701 150.0 702.52002 272.0 724.501404 305.0 725.500793 201.0 863.756226 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352633 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 176.0315 Da; putative annotation: N/A; putative formula: C6H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352633 SCANS=31094 54.444901 65.0 58.441601 73.0 59.012901 213.0 59.4529 75.0 63.0788 66.0 63.9184 69.0 65.012001 69.0 65.660103 72.0 65.870003 82.0 85.028297 104.0 89.0233 129.0 95.279404 73.0 100.246399 70.0 101.0233 137.0 103.002296 87.0 113.023399 551.0 119.033897 138.0 146.285797 81.0 175.023804 101.0 175.060303 220.0 179.055206 149.0 185.026901 72.0 193.034195 98.0 228.082794 76.0 290.020996 88.0 303.510712 273.0 305.305206 94.0 307.549103 78.0 428.718903 80.0 517.100098 122.0 517.140381 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352634 PEPMASS=551.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 40.0 eV (delta mass: 208.1833 Da; putative annotation: N/A; putative formula: C14H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5F_neg:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352634 SCANS=31095 59.012699 106.0 68.710197 21.0 68.994698 541.0 71.012703 166.0 72.991798 24.0 73.028198 43.0 85.028397 55.0 87.007797 37.0 89.0233 131.0 99.007698 62.0 101.023499 119.0 112.984596 999.0 113.0233 86.0 119.033897 60.0 131.033798 88.0 133.140305 22.0 145.049805 31.0 161.044205 107.0 168.868393 21.0 179.054993 79.0 188.297394 23.0 211.437103 21.0 217.542892 140.0 221.066803 122.0 225.185593 76.0 303.296387 33.0 328.187805 20.0 370.201691 101.0 371.203308 28.0 372.222107 35.0 435.399414 23.0 452.694 24.0 484.193298 43.0 485.197693 34.0 485.346191 21.0 551.322205 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352635 PEPMASS=555.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:9943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352635 SCANS=31096 57.033298 111.0 59.012501 307.0 61.986801 77.0 71.012398 293.0 72.9916 220.0 74.023102 75.0 75.007202 615.0 78.957397 128.0 85.028 642.0 87.007301 143.0 89.022903 120.0 95.012299 105.0 96.958603 890.0 99.007202 140.0 100.038696 103.0 101.022797 55.0 103.002098 51.0 113.022903 704.0 115.002197 54.0 118.964798 176.0 146.960007 233.0 168.981003 70.0 174.954895 151.0 175.023697 94.0 193.034805 73.0 196.975098 85.0 202.070694 49.0 216.966095 66.0 230.959396 93.0 238.9953 88.0 242.999496 63.0 258.97699 69.0 264.994598 59.0 311.133392 78.0 335.081696 185.0 357.10199 71.0 404.250488 56.0 437.235199 146.0 449.149597 123.0 465.248993 423.0 466.251709 124.0 511.289612 74.0 520.328613 144.0 521.330688 53.0 532.235474 999.0 533.108398 146.0 533.235107 421.0 534.237915 153.0 550.229187 48.0 555.219788 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352636 PEPMASS=811.643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.5865 Da; putative annotation: N/A; putative formula: C41H72N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352636 SCANS=31097 78.958298 12.0 83.013199 44.0 85.028702 106.0 86.031502 11.0 87.008003 56.0 89.023598 999.0 89.028702 17.0 90.0271 66.0 95.0131 68.0 97.028198 11.0 101.023598 938.0 101.0299 14.0 102.026901 84.0 113.023697 444.0 113.032898 16.0 114.026901 61.0 119.034103 239.0 120.037498 20.0 125.023499 17.0 131.034607 53.0 143.034393 69.0 144.037094 11.0 149.044907 18.0 152.995407 14.0 161.044693 68.0 168.042099 24.0 179.055801 31.0 237.222702 20.0 238.226501 11.0 263.23819 25.0 305.029388 18.0 320.772308 10.0 366.371887 15.0 367.36319 36.0 368.362 40.0 392.390503 43.0 393.394287 57.0 409.38681 18.0 601.613525 13.0 617.608826 13.0 619.623779 14.0 648.63147 16.0 649.633606 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352637 PEPMASS=820.667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 641.6106 Da; putative annotation: N/A; putative formula: C43H79NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SPC-WM_n:scan:6283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352637 SCANS=31098 83.012299 53.0 89.023697 999.0 93.300499 57.0 95.012703 62.0 97.066597 56.0 101.023598 858.0 113.023697 419.0 119.034302 229.0 131.033905 83.0 143.034393 87.0 161.044601 91.0 184.552399 54.0 212.237305 250.0 212.263199 257.0 281.246704 124.0 282.253387 97.0 283.255615 72.0 305.043091 137.0 305.189606 55.0 310.284607 65.0 359.296509 69.0 360.298401 67.0 379.357788 90.0 404.390991 107.0 473.367493 65.0 536.584106 61.0 644.103516 60.0 658.608215 92.0 707.957825 72.0 755.951416 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352638 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-Gln (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352638 SCANS=31099 70.028397 53.0 72.367302 51.0 72.391701 44.0 74.221397 46.0 82.914101 61.0 84.044098 119.0 94.9795 79.0 96.007599 615.0 101.070198 66.0 109.039101 84.0 109.727303 45.0 109.734802 47.0 113.034203 999.0 113.440598 54.0 114.018402 79.0 126.896896 54.0 127.049797 328.0 128.033997 62.0 145.060699 125.0 146.684204 63.0 198.089005 68.0 231.0327 52.0 242.078003 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352639 PEPMASS=781.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 588.5126 Da; putative annotation: N/A; putative formula: C39H64N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6175 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352639 SCANS=31100 59.009998 55.0 59.012699 303.0 60.670601 64.0 63.899502 59.0 68.994598 347.0 71.012901 244.0 72.992104 113.0 75.007698 438.0 79.956497 119.0 85.028503 375.0 87.007698 161.0 89.0233 79.0 95.012901 121.0 96.959 86.0 99.007797 219.0 112.984497 425.0 113.0233 589.0 117.0186 76.0 160.633499 55.0 160.937607 55.0 175.024506 99.0 249.0625 72.0 253.2173 663.0 254.221405 92.0 256.717712 63.0 267.233002 173.0 281.247314 261.0 295.264313 999.0 296.266602 320.0 303.277893 97.0 303.311493 58.0 719.840576 72.0 781.547791 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352640 PEPMASS=219.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352640 SCANS=31101 56.007999 136.0 57.0336 188.0 59.012798 206.0 71.468903 127.0 87.007896 999.0 90.090698 119.0 96.7798 125.0 120.000397 128.0 129.018204 608.0 130.8992 132.0 133.893906 132.0 147.003403 185.0 150.250198 143.0 153.066498 156.0 157.013306 182.0 164.962296 176.0 172.940002 142.0 175.018295 142.0 202.527206 127.0 219.123306 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352641 PEPMASS=481.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 312.2292 Da; putative annotation: N/A; putative formula: C18H32O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:6058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352641 SCANS=31102 72.991898 25.0 74.616402 11.0 81.738503 11.0 87.007797 11.0 87.171501 11.0 91.801498 24.0 98.460503 10.0 101.305397 10.0 102.292 12.0 120.543098 11.0 121.028198 24.0 122.0354 15.0 123.0438 999.0 123.056801 15.0 124.047302 14.0 134.035995 17.0 135.043793 55.0 137.023102 11.0 147.080307 12.0 147.348206 13.0 150.031403 18.0 151.038803 156.0 154.025299 14.0 161.022995 17.0 179.033295 67.0 193.050293 19.0 198.033997 12.0 211.060593 100.0 269.211212 66.0 287.221802 15.0 291.610596 12.0 449.253387 23.0 466.822601 12.0 481.280212 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352642 PEPMASS=187.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P21_NEG:scan:143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352642 SCANS=31103 55.017601 88.0 57.033298 96.0 58.0285 120.0 59.012699 53.0 68.996803 44.0 69.033203 111.0 69.629303 89.0 69.633202 110.0 71.012497 104.0 71.048599 50.0 72.117104 37.0 78.957603 227.0 83.012497 547.0 83.048698 47.0 85.028198 186.0 95.049301 61.0 95.092903 43.0 96.776901 58.0 97.027901 52.0 97.064598 146.0 98.023499 71.0 99.007401 193.0 111.000801 61.0 113.023003 323.0 122.8927 471.0 123.080299 59.0 125.022903 57.0 125.070297 91.0 125.095703 999.0 126.055603 41.0 127.002502 249.0 127.049797 61.0 143.034698 52.0 144.029205 62.0 155.997894 57.0 186.853897 595.0 187.023102 99.0 187.0383 110.0 187.095703 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352643 PEPMASS=316.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 123.1046 Da; putative annotation: N/A; putative formula: C8H13N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine20_Top10_NEG:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352643 SCANS=31104 59.012901 89.0 59.013401 118.0 59.013802 88.0 71.012001 102.0 71.012497 280.0 71.0131 475.0 71.013702 598.0 71.014198 449.0 71.014801 253.0 71.015404 72.0 72.991096 133.0 72.991699 399.0 72.992203 719.0 72.992798 999.0 72.993401 843.0 72.994003 503.0 72.994598 184.0 79.956001 68.0 79.956703 110.0 79.957397 121.0 79.958099 82.0 85.028099 101.0 85.028801 177.0 85.029602 234.0 85.030296 185.0 85.031097 106.0 103.001701 109.0 103.002701 202.0 103.0037 279.0 103.0047 229.0 103.005699 134.0 113.022202 120.0 113.0233 225.0 113.024498 319.0 113.025597 271.0 113.026802 160.0 133.013 76.0 133.014404 102.0 133.0159 78.0 140.104599 59.0 140.106201 122.0 140.107803 183.0 140.109406 165.0 140.110901 100.0 182.113403 70.0 182.115707 151.0 182.117996 236.0 182.1203 227.0 182.122696 140.0 182.125 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352644 PEPMASS=685.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 506.2883 Da; putative annotation: N/A; putative formula: C31H43N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352644 SCANS=31105 58.7938 45.0 59.012299 150.0 71.012497 250.0 74.011803 48.0 75.602402 46.0 79.737198 53.0 81.451401 52.0 85.028503 64.0 89.023003 339.0 99.401901 49.0 101.0233 332.0 113.023201 143.0 119.0336 194.0 137.934998 46.0 152.429993 43.0 161.0448 80.0 179.055405 76.0 293.12439 930.0 309.119812 420.0 331.189606 66.0 357.207001 71.0 459.2771 81.0 487.410889 52.0 605.329285 95.0 611.350098 59.0 621.334717 64.0 636.496521 56.0 639.3396 999.0 685.341797 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352645 PEPMASS=243.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 50.0278 Da; putative annotation: N/A; putative formula: C3H2N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352645 SCANS=31106 67.031097 82.0 70.0289 212.0 71.014297 129.0 82.029701 97.0 83.052399 42.0 96.008904 30.0 97.039803 76.0 98.024597 76.0 109.040497 302.0 110.0233 48.0 110.0625 145.0 113.037804 269.0 115.003403 82.0 124.030098 68.0 126.040604 17.0 127.051201 999.0 128.036301 243.0 132.0336 71.0 137.072296 81.0 138.057205 307.0 139.051605 308.0 145.0634 37.0 153.066406 76.0 155.082703 220.0 163.054596 20.0 171.037399 40.0 181.062302 310.0 199.074905 217.0 225.011398 92.0 225.054993 230.0 243.060394 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352646 PEPMASS=421.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E10_NEG:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352646 SCANS=31107 53.959202 143.0 54.275799 146.0 59.012501 836.0 71.012497 521.0 72.549797 145.0 83.012199 231.0 83.178703 149.0 89.023102 187.0 99.007202 381.0 101.023102 375.0 149.219498 215.0 227.091293 156.0 391.160889 235.0 421.171387 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352647 PEPMASS=302.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gly-Glu (delta mass: 99.0689 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:5057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352647 SCANS=31108 59.013401 153.0 59.013599 133.0 73.040298 148.0 73.040604 200.0 73.040901 164.0 74.023697 136.0 74.023903 409.0 74.0243 728.0 74.024597 999.0 74.024902 833.0 74.0252 498.0 74.025497 183.0 79.9571 110.0 79.957397 127.0 80.964897 110.0 80.965302 115.0 82.029602 127.0 82.029999 115.0 84.044899 133.0 84.045303 211.0 84.0457 218.0 84.045998 140.0 102.054802 168.0 102.055298 339.0 102.055801 517.0 102.056297 495.0 102.056801 310.0 102.057297 139.0 115.0868 136.0 115.087402 198.0 115.087997 176.0 116.071503 145.0 116.072098 133.0 125.071701 119.0 125.072403 117.0 128.033798 181.0 128.0345 346.0 128.035202 507.0 128.035904 457.0 128.036499 277.0 128.037201 112.0 129.102402 125.0 129.103104 179.0 129.103806 155.0 166.087906 110.0 173.090897 144.0 173.091995 253.0 173.093094 337.0 173.094193 268.0 173.095306 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352648 PEPMASS=216.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 37.8716 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352648 SCANS=31109 71.014 255.0 74.025002 63.0 78.959396 447.0 78.963898 19.0 83.014198 17.0 85.030197 15.0 87.009598 11.0 89.019501 14.0 89.025101 368.0 95.014397 12.0 96.970497 999.0 101.025398 362.0 101.072998 114.0 113.025902 96.0 113.073402 48.0 119.035599 92.0 131.035599 42.0 143.034805 41.0 154.897507 16.0 155.081894 12.0 161.044403 40.0 170.891907 30.0 179.054199 124.0 187.070801 61.0 198.916199 86.0 217.029297 187.0 217.049896 47.0 217.084 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352649 PEPMASS=305.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 123.9927 Da; putative annotation: N/A; putative formula: C2H5O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:69 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352649 SCANS=31110 50.429699 81.0 51.168301 89.0 54.5341 85.0 59.012501 413.0 60.291302 83.0 62.589699 73.0 65.032898 84.0 68.996803 93.0 69.033203 183.0 70.084702 155.0 70.088303 149.0 71.012497 436.0 72.991898 145.0 73.028 96.0 74.0411 73.0 78.957703 999.0 80.963799 88.0 83.049004 98.0 85.028198 188.0 87.656197 83.0 89.0233 89.0 93.033302 98.0 96.775597 91.0 96.968498 161.0 97.028297 300.0 99.007599 204.0 99.044403 85.0 101.023697 154.0 111.044098 109.0 113.023003 134.0 140.993393 86.0 149.610001 94.0 152.995697 117.0 153.017502 116.0 171.005295 109.0 177.494904 100.0 213.017395 128.0 305.05191 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352650 PEPMASS=668.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 327.1133 Da; putative annotation: N/A; putative formula: C17H18N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_36_HILICneg:scan:14360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352650 SCANS=31111 59.014 478.0 71.014099 260.0 89.025002 448.0 101.024803 231.0 111.3218 123.0 128.277206 137.0 130.686798 141.0 179.056793 220.0 331.661194 132.0 341.111115 142.0 384.127594 160.0 385.124115 322.0 386.126495 267.0 488.157013 195.0 668.219788 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352651 PEPMASS=416.875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 197.9457 Da; putative annotation: N/A; putative formula: C8H-2N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC153:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352651 SCANS=31112 57.042599 87.0 59.885502 79.0 69.6922 86.0 82.373497 91.0 84.420502 91.0 91.907303 111.0 101.260399 88.0 123.968597 96.0 130.888306 116.0 142.507294 97.0 149.983093 102.0 190.969894 109.0 218.936203 104.0 257.644196 109.0 312.913605 388.0 314.911987 129.0 373.191803 107.0 375.105286 117.0 379.90271 136.0 380.899414 999.0 416.87619 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352652 PEPMASS=575.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 268.0287 Da; putative annotation: N/A; putative formula: C15H9O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C10_GC10_01_8323:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352652 SCANS=31113 111.715302 139.0 119.050003 930.0 135.318298 187.0 144.272705 146.0 145.026199 999.0 159.043594 191.0 161.060104 171.0 163.044907 255.0 170.396606 82.0 190.653595 166.0 231.066605 774.0 261.972412 49.0 289.096405 126.0 345.104706 432.0 507.158508 891.0 507.214813 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352653 PEPMASS=600.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 431.2581 Da; putative annotation: N/A; putative formula: C20H33N9S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C12_GC12_01_8423:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352653 SCANS=31114 115.084999 121.0 151.035004 142.0 151.098404 18.0 177.051498 59.0 236.127594 64.0 299.406006 53.0 313.052185 99.0 368.149109 69.0 458.22229 50.0 465.497711 88.0 468.192505 17.0 483.223694 37.0 500.281708 88.0 512.263489 101.0 553.166321 33.0 554.28833 999.0 555.306885 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352654 PEPMASS=371.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 222.1257 Da; putative annotation: N/A; putative formula: C13H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352654 SCANS=31115 57.0336 619.0 59.012901 999.0 71.012901 222.0 71.049004 100.0 72.992203 124.0 73.028503 389.0 75.007797 153.0 78.917801 138.0 83.049103 261.0 85.028397 271.0 87.007698 896.0 87.044197 137.0 89.023003 145.0 95.049202 118.0 97.028603 131.0 97.064903 378.0 99.044098 300.0 101.023399 121.0 109.064903 111.0 111.007698 87.0 111.044296 154.0 113.0597 305.0 115.038902 117.0 121.064499 94.0 123.044403 86.0 125.059799 89.0 127.038902 209.0 127.075203 157.0 129.054703 264.0 137.059692 97.0 137.096298 111.0 139.075104 124.0 141.091705 114.0 143.070496 198.0 155.070999 88.0 157.050705 85.0 157.086105 94.0 160.841599 101.0 165.127396 103.0 167.070099 84.0 171.1026 103.0 220.583496 166.0 220.610107 180.0 239.129807 84.0 309.171509 82.0 311.149902 101.0 327.1828 100.0 329.161804 129.0 371.166809 474.0 371.215515 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352655 PEPMASS=457.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 170.3922 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S016:scan:5105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352655 SCANS=31116 109.0186 11.0 110.027603 52.0 111.019096 148.0 113.028503 11.0 113.034798 32.0 123.048897 22.0 124.039001 11.0 129.102707 11.0 130.987701 35.0 131.082397 200.0 136.014404 23.0 138.0336 53.0 138.0383 94.0 140.035202 95.0 153.033997 374.0 173.096207 292.0 174.104202 53.0 181.039795 303.0 182.041199 14.0 183.048401 156.0 197.072998 71.0 209.048401 58.0 211.062698 308.0 215.107697 999.0 216.105698 89.0 219.004807 45.0 222.991104 225.0 227.100494 83.0 229.1138 30.0 230.1129 91.0 243.061798 949.0 244.068893 128.0 245.113907 71.0 249.082901 32.0 262.071106 33.0 267.100189 99.0 269.089691 50.0 279.051788 67.0 289.097687 34.0 416.126801 21.0 452.155914 32.0 452.174713 64.0 454.105713 234.0 455.110199 85.0 455.122589 192.0 456.134491 215.0 457.11441 290.0 457.139709 44.0 457.150513 253.0 457.189697 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352656 PEPMASS=282.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Cystine (delta mass: 43.005 Da; putative annotation: N/A; putative formula: CHNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_AB8_0_TP6_1_R3:scan:5565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352656 SCANS=31117 64.951302 51.0 71.990097 16.0 74.005898 641.0 83.024101 24.0 85.039703 44.0 86.023697 246.0 87.026901 10.0 99.985001 45.0 104.904503 11.0 112.003304 37.0 117.011703 230.0 117.996101 35.0 118.1903 11.0 119.989998 14.0 120.011398 999.0 120.037903 18.0 121.0149 15.0 126.054604 19.0 129.0298 93.0 145.990601 15.0 151.983505 430.0 151.997299 22.0 161.002396 27.0 163.017395 410.0 165.253403 12.0 194.989502 35.0 196.042496 45.0 239.016098 85.0 242.986298 17.0 262.995514 14.0 281.004089 14.0 282.022308 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352657 PEPMASS=347.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cys-Ser (delta mass: 140.1198 Da; putative annotation: N/A; putative formula: C9H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095439:21_22MINUS_NEG:scan:2479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352657 SCANS=31118 51.457298 19.0 58.0299 69.0 60.9743 24.0 74.024696 141.0 83.050301 71.0 87.9123 20.0 99.007301 21.0 99.056396 206.0 143.046402 780.0 145.050598 131.0 157.123901 134.0 177.033997 999.0 198.230896 27.0 219.087708 51.0 233.092804 22.0 259.97229 21.0 340.086487 24.0 347.1297 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352658 PEPMASS=924.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 743.4312 Da; putative annotation: N/A; putative formula: C48H53N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_29RF15390_NEG:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352658 SCANS=31119 71.012604 119.0 73.028397 19.0 85.028297 35.0 85.8769 19.0 89.023399 163.0 101.023399 167.0 103.039101 51.0 110.229103 19.0 113.023399 57.0 119.033798 100.0 131.034302 22.0 143.033997 50.0 161.0448 30.0 163.060501 67.0 179.054794 27.0 205.071793 52.0 218.518402 20.0 289.094086 33.0 661.431702 21.0 716.402283 35.0 732.423706 188.0 872.480713 21.0 878.484619 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352659 PEPMASS=243.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 110.0729 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:SSA-20200511_neg_1:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352659 SCANS=31120 75.007202 44.0 83.048599 90.0 85.028 79.0 87.007202 87.0 87.0438 51.0 95.048599 58.0 97.028 64.0 97.0644 120.0 99.007202 97.0 99.043602 81.0 101.022903 41.0 101.059196 40.0 109.0644 188.0 111.043602 69.0 111.080101 93.0 113.023003 101.0 113.059303 69.0 115.038498 137.0 121.064301 43.0 123.043503 54.0 123.080002 194.0 125.023102 42.0 125.059402 75.0 127.038696 75.0 127.074997 68.0 129.054306 105.0 137.059402 64.0 137.095795 324.0 139.075104 139.0 141.054092 75.0 141.090698 63.0 143.069901 62.0 146.960098 98.0 153.090805 80.0 155.070496 71.0 155.106506 824.0 163.112 69.0 167.070297 93.0 174.955002 116.0 181.085999 350.0 181.122192 156.0 183.064896 59.0 183.101105 52.0 199.096802 601.0 199.133499 130.0 201.076202 73.0 225.076401 262.0 225.112106 137.0 243.087204 999.0 243.123398 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352660 PEPMASS=461.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 104.0271 Da; putative annotation: N/A; putative formula: H4N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352660 SCANS=31121 52.553001 47.0 53.698101 57.0 54.577099 44.0 59.0126 478.0 62.842899 49.0 64.984596 51.0 68.997101 105.0 69.6427 267.0 71.012398 152.0 75.003403 94.0 75.007401 999.0 75.011703 55.0 85.028198 50.0 89.022903 89.0 96.777496 110.0 96.782898 53.0 101.023102 129.0 113.023102 76.0 117.638603 55.0 121.028 66.0 133.851501 52.0 146.112793 53.0 215.678894 63.0 344.122711 55.0 403.12381 137.0 461.129913 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352661 PEPMASS=431.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 252.025 Da; putative annotation: N/A; putative formula: C8H8N6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5104 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352661 SCANS=31122 57.034401 49.0 59.013802 92.0 69.661301 43.0 71.013802 213.0 83.817902 48.0 85.029297 150.0 87.008499 63.0 89.024597 999.0 89.512802 49.0 95.013802 58.0 101.024696 63.0 106.340797 42.0 110.441597 48.0 112.288399 60.0 113.024498 439.0 146.310501 50.0 153.1129 45.0 161.044998 87.0 217.371201 68.0 356.879913 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352662 PEPMASS=312.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 133.8768 Da; putative annotation: N/A; putative formula: C2H-2O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:4523 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352662 SCANS=31123 59.010502 999.0 59.627499 58.0 59.9851 67.0 60.748299 58.0 60.989601 135.0 71.011597 135.0 72.969498 58.0 77.3517 58.0 81.030899 58.0 89.019302 58.0 91.018097 58.0 92.815498 58.0 95.012398 58.0 101.016899 202.0 102.049301 58.0 105.019302 58.0 107.049698 58.0 113.021301 135.0 115.051903 135.0 116.948502 58.0 119.033897 202.0 125.093697 58.0 126.054398 58.0 142.593994 58.0 152.987106 58.0 157.025497 58.0 179.048492 58.0 180.784698 58.0 187.074402 58.0 213.125793 58.0 214.013107 67.0 227.051697 58.0 241.010101 58.0 253.087997 67.0 270.002808 67.0 285.006195 58.0 298.100586 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352663 PEPMASS=547.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 86.0404 Da; putative annotation: N/A; putative formula: C3H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096983_n:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352663 SCANS=31124 55.033798 69.0 56.701698 74.0 59.012299 245.0 71.0121 98.0 72.650703 71.0 83.492599 82.0 85.028099 97.0 87.527603 82.0 125.095703 683.0 145.086304 116.0 169.085907 999.0 171.102005 108.0 181.307297 102.0 187.097 178.0 209.079605 103.0 250.226303 117.0 278.393585 107.0 341.431702 108.0 397.442993 91.0 447.715912 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352664 PEPMASS=373.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 180.0182 Da; putative annotation: N/A; putative formula: C8N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352664 SCANS=31125 59.012299 117.0 69.522202 23.0 71.012398 135.0 72.9916 841.0 73.027802 27.0 75.007301 65.0 83.012604 30.0 87.007301 345.0 89.022903 174.0 94.979401 75.0 97.028099 20.0 99.0075 129.0 99.924301 36.0 101.023003 121.0 111.007202 37.0 113.023102 209.0 115.001999 29.0 115.918999 37.0 116.926903 161.0 117.017998 182.0 119.033997 20.0 127.002197 89.0 129.017807 207.0 139.002594 20.0 140.894806 30.0 141.017807 118.0 142.892395 168.0 142.942703 161.0 143.033401 23.0 145.013107 184.0 147.028503 25.0 157.013306 181.0 159.028503 160.0 161.044403 119.0 162.906097 20.0 174.933502 132.0 175.023895 184.0 177.039001 44.0 179.054794 38.0 184.886002 76.0 184.953506 170.0 186.882599 999.0 197.020798 23.0 198.883408 220.0 202.963303 20.0 219.049301 86.0 319.067596 42.0 337.076691 36.0 354.797394 24.0 373.057312 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352665 PEPMASS=771.535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 592.4786 Da; putative annotation: N/A; putative formula: C31H60N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:4984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352665 SCANS=31126 78.958397 123.0 85.028603 85.0 89.017799 73.0 89.023697 999.0 101.023598 815.0 105.904503 45.0 113.023697 382.0 119.034203 281.0 128.236206 50.0 131.035004 55.0 143.034393 56.0 161.0448 122.0 176.865601 46.0 215.759293 85.0 215.779205 61.0 279.233612 297.0 280.236115 172.0 281.248291 632.0 282.251892 413.0 283.263885 138.0 284.2677 71.0 285.559509 44.0 378.351898 45.0 401.24649 135.0 402.249115 139.0 564.534119 183.0 592.356323 45.0 658.826782 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352666 PEPMASS=383.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 53.9604 Da; putative annotation: N/A; putative formula: C2H-2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090529:Rose-DOM_neg_1:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352666 SCANS=31127 50.169201 107.0 64.935204 125.0 89.063103 109.0 94.931396 117.0 95.023804 657.0 96.030197 241.0 123.0187 150.0 135.044205 313.0 136.050003 276.0 136.160706 140.0 137.034698 209.0 155.046402 115.0 162.029602 124.0 173.467499 132.0 181.231796 114.0 186.835403 108.0 204.066803 124.0 205.071899 133.0 218.023193 999.0 232.036194 276.0 233.040802 167.0 250.046997 165.0 303.28241 189.0 306.232788 127.0 319.0672 389.0 320.072906 507.0 349.606812 130.0 355.117798 237.0 414.066986 121.0 558.031189 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352667 PEPMASS=296.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 188.0472 Da; putative annotation: N/A; putative formula: C11H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RM_BESC-133-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run821:scan:3635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352667 SCANS=31128 69.0345 54.0 81.0345 20.0 93.034599 34.0 107.050301 133.0 108.045502 149.0 118.0299 398.0 119.050301 24.0 132.045502 38.0 134.024796 42.0 135.045303 23.0 136.040405 79.0 145.029495 31.0 147.045303 33.0 149.060806 24.0 159.045197 41.0 160.040497 21.0 161.060898 49.0 170.061096 34.0 182.061096 42.0 184.076706 27.0 188.047897 23.0 194.061005 21.0 196.076797 23.0 198.056 39.0 202.050293 21.0 202.078796 201.0 202.095901 52.0 202.100601 27.0 208.076706 24.0 210.056 86.0 211.063995 21.0 212.071793 56.0 224.071793 64.0 226.087402 41.0 234.056 25.0 236.071793 84.0 238.050995 81.0 238.087494 27.0 239.058899 27.0 248.071701 38.0 250.087494 66.0 251.058899 24.0 252.066696 59.0 253.074493 343.0 254.082306 744.0 266.082306 147.0 268.097687 35.0 278.082306 162.0 296.092896 999.0 296.231415 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352668 PEPMASS=415.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 236.9164 Da; putative annotation: N/A; putative formula: CH4NO7PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352668 SCANS=31129 59.012501 419.0 71.012398 284.0 79.956299 67.0 80.963799 257.0 85.028397 59.0 89.023003 660.0 97.028297 49.0 99.925003 51.0 101.023102 392.0 103.9189 93.0 113.0233 207.0 115.919601 164.0 116.927399 171.0 119.033897 228.0 122.974602 704.0 125.023399 108.0 148.990005 107.0 152.894104 134.0 152.985703 126.0 161.045197 91.0 161.961807 77.0 164.985504 87.0 169.897598 66.0 173.962296 49.0 178.909805 101.0 179.055695 97.0 182.996307 89.0 193.897095 53.0 203.972198 999.0 215.972595 75.0 219.9142 50.0 224.916794 60.0 225.006897 333.0 235.083298 80.0 236.916199 153.0 253.092102 95.0 278.92749 59.0 285.030701 48.0 290.928589 52.0 295.932404 52.0 296.937195 173.0 297.946198 76.0 309.947296 83.0 339.955414 123.0 368.959686 53.0 369.966614 751.0 370.973389 108.0 415.145905 416.0 415.972595 88.0 416.149597 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352669 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 129.079 Da; putative annotation: N/A; putative formula: C6H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089928:G3_5-:scan:4328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352669 SCANS=31130 51.1427 54.0 58.0298 109.0 59.013901 58.0 64.081299 56.0 66.104897 52.0 66.93 55.0 73.875099 54.0 75.475502 50.0 84.045998 190.0 95.810799 58.0 102.056099 609.0 102.063797 78.0 111.043503 56.0 128.035797 999.0 146.046906 461.0 188.0569 95.0 213.125397 77.0 257.112793 75.0 299.088013 105.0 299.123596 393.0 317.101013 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352670 PEPMASS=824.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 645.5482 Da; putative annotation: N/A; putative formula: C44H71NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SFG-WM_n:scan:7390 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352670 SCANS=31131 82.112396 14.0 83.012901 43.0 85.028503 81.0 87.007797 63.0 89.016998 21.0 89.023499 999.0 89.028503 15.0 89.0299 24.0 95.013 74.0 100.932297 29.0 101.023399 897.0 101.031097 37.0 113.023499 456.0 115.919098 20.0 118.869797 16.0 119.033897 214.0 131.034302 44.0 131.327194 14.0 143.033997 64.0 149.045395 17.0 161.044296 78.0 161.814499 16.0 179.054596 26.0 233.120102 15.0 237.220596 31.0 263.237213 32.0 305.049103 49.0 363.362305 25.0 380.389496 39.0 381.373596 86.0 406.404907 118.0 420.406097 17.0 422.399689 23.0 632.624695 20.0 662.640381 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352671 PEPMASS=826.713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 647.6564 Da; putative annotation: N/A; putative formula: C39H81N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:7403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352671 SCANS=31132 83.013298 52.0 85.028397 102.0 89.017197 38.0 89.023598 999.0 95.0131 69.0 101.016296 61.0 101.023598 925.0 113.023499 418.0 119.033997 233.0 131.034393 51.0 143.034103 91.0 156.181305 34.0 161.044296 97.0 168.042404 134.0 190.655304 36.0 305.018494 67.0 305.060913 104.0 381.370392 69.0 406.405487 92.0 664.657715 189.0 711.339722 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352672 PEPMASS=483.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 304.2553 Da; putative annotation: N/A; putative formula: C24H32O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:13128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352672 SCANS=31133 52.2882 36.0 57.4049 43.0 59.013199 307.0 61.7341 36.0 61.830101 34.0 66.964104 48.0 71.013298 94.0 72.647301 38.0 74.383202 43.0 75.847099 38.0 83.049896 50.0 84.751602 37.0 85.028999 230.0 85.456299 39.0 86.920998 42.0 89.023903 87.0 91.914001 58.0 101.024002 50.0 111.045197 41.0 113.0243 238.0 120.893799 41.0 129.709106 48.0 153.641098 38.0 161.045502 56.0 169.014206 160.0 201.139496 43.0 233.1548 134.0 258.415985 43.0 261.642792 43.0 277.217102 387.0 300.99939 150.0 316.033508 63.0 319.22821 77.0 333.178894 50.0 338.605499 46.0 351.580109 48.0 412.833405 50.0 421.310913 60.0 423.290405 108.0 423.325592 50.0 439.322205 63.0 481.541412 60.0 483.311401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352673 PEPMASS=748.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 407.4052 Da; putative annotation: N/A; putative formula: C23H49N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_85_04:scan:6099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352673 SCANS=31134 54.3596 125.0 59.012402 842.0 67.407501 999.0 71.012398 522.0 72.139801 149.0 77.294502 143.0 80.865196 117.0 89.023003 771.0 100.082199 112.0 101.022903 295.0 125.396599 131.0 137.381302 151.0 199.535599 127.0 341.115295 139.0 400.478485 145.0 468.526489 149.0 505.618805 144.0 577.268372 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352674 PEPMASS=1119.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 93795 - 30.0 eV (delta mass: 778.4402 Da; putative annotation: N/A; putative formula: C57H54N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:3631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352674 SCANS=31135 96.9944 48.0 97.028397 107.0 101.025398 151.0 113.487 45.0 115.039398 213.0 119.037003 164.0 119.473099 48.0 125.026299 89.0 143.033096 59.0 145.040298 127.0 153.849594 38.0 161.045105 490.0 161.087799 48.0 177.037598 65.0 179.057098 515.0 180.057693 108.0 188.842194 38.0 193.037994 105.0 221.064606 81.0 263.075897 463.0 263.158112 41.0 263.285614 56.0 264.079315 140.0 281.087708 70.0 285.593109 38.0 307.645386 38.0 341.104004 115.0 368.511108 46.0 375.740997 45.0 392.765991 43.0 430.074707 41.0 443.219391 43.0 455.317505 215.0 456.111115 41.0 456.319 81.0 457.904999 38.0 490.811401 38.0 556.050781 40.0 571.143616 127.0 626.51123 38.0 843.419983 62.0 859.363892 59.0 888.854187 38.0 1103.598145 43.0 1104.197266 40.0 1119.037964 64.0 1119.274048 56.0 1119.40686 64.0 1119.520142 999.0 1119.709961 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352675 PEPMASS=624.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 283.1207 Da; putative annotation: N/A; putative formula: C17H17NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_B11:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352675 SCANS=31136 52.804901 138.0 59.0131 518.0 63.713402 135.0 64.836601 126.0 71.013397 321.0 88.126297 161.0 89.023903 301.0 101.0242 228.0 138.032593 203.0 177.038193 171.0 177.824402 162.0 341.103912 189.0 373.129211 338.0 404.149506 267.0 419.171509 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352676 PEPMASS=855.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 676.4223 Da; putative annotation: N/A; putative formula: C35H64O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp1:scan:4989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352676 SCANS=31137 61.986698 10.0 67.269997 27.0 71.012604 106.0 73.028397 21.0 83.012604 82.0 85.028503 82.0 85.2714 26.0 85.277397 38.0 87.0075 42.0 89.023499 59.0 92.6576 12.0 95.012497 29.0 97.028198 25.0 99.007797 28.0 101.023598 181.0 111.007401 53.0 113.023201 343.0 119.033897 40.0 125.022797 68.0 131.034103 240.0 143.034195 145.0 161.0448 64.0 173.044296 56.0 179.055801 21.0 275.078491 26.0 391.288086 48.0 447.31781 23.0 449.2854 40.0 473.371307 91.0 517.353882 53.0 605.403992 665.0 647.424622 45.0 671.413025 56.0 749.456421 124.0 767.465088 999.0 855.408325 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352677 PEPMASS=262.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 97.0521 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352677 SCANS=31138 70.029701 164.0 84.045303 161.0 85.029404 279.0 86.023003 82.0 88.0392 18.0 96.009399 77.0 96.044197 144.0 97.031097 58.0 98.024696 68.0 98.062103 77.0 99.007698 58.0 100.076797 20.0 104.033997 20.0 109.028999 41.0 114.022003 42.0 126.054497 110.0 126.095497 110.0 128.036804 22.0 128.070602 111.0 130.0522 89.0 131.036499 89.0 136.042206 23.0 138.055099 46.0 140.071503 35.0 142.012207 303.0 146.082306 354.0 156.065002 49.0 158.046494 295.0 162.057205 75.0 172.063293 602.0 174.039795 116.0 174.078201 193.0 188.013794 80.0 190.072296 741.0 202.037399 153.0 202.072601 375.0 218.050095 115.0 226.073593 999.0 244.086502 76.0 262.009888 32.0 262.031403 63.0 262.046204 32.0 262.090912 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352678 PEPMASS=835.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 642.4842 Da; putative annotation: N/A; putative formula: C37H58N10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352678 SCANS=31139 59.012699 137.0 62.801998 18.0 67.551804 18.0 68.994797 24.0 71.012802 156.0 72.992104 66.0 73.028801 24.0 75.007797 228.0 85.028397 267.0 87.007599 65.0 89.023399 48.0 95.006599 22.0 95.013 77.0 98.429497 21.0 99.007698 182.0 103.002403 32.0 112.984596 55.0 113.0233 382.0 114.026398 22.0 115.002502 32.0 115.370598 21.0 117.018303 51.0 129.0186 34.0 157.013794 29.0 175.024704 76.0 176.7491 19.0 183.409897 19.0 219.347504 96.0 249.061005 63.0 255.207199 16.0 255.232803 999.0 256.236298 208.0 279.233093 443.0 280.237 124.0 303.299713 20.0 505.30249 58.0 506.298309 30.0 767.532776 237.0 768.535522 160.0 769.539429 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352679 PEPMASS=312.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 135.0533 Da; putative annotation: N/A; putative formula: C4H9NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0170_1:scan:4154 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352679 SCANS=31140 55.711899 27.0 56.887402 24.0 57.033298 67.0 59.0126 136.0 68.996902 30.0 71.012604 249.0 73.028297 65.0 83.012604 89.0 85.028297 88.0 87.0075 459.0 89.023201 101.0 99.0075 805.0 110.930702 23.0 111.007599 416.0 112.9869 999.0 115.002403 347.0 117.017998 49.0 120.011299 416.0 127.315201 26.0 129.018295 254.0 129.023193 41.0 132.065399 146.0 134.046097 160.0 142.997498 662.0 161.008194 404.0 166.475693 24.0 173.008301 241.0 175.023895 163.0 311.168488 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352680 PEPMASS=573.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 230.1289 Da; putative annotation: N/A; putative formula: C9H19N4OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352680 SCANS=31141 59.0215 72.0 89.024902 376.0 101.028 47.0 113.019699 75.0 113.0261 25.0 119.032799 115.0 119.0448 77.0 143.025208 210.0 157.013794 88.0 160.018204 59.0 161.039795 89.0 163.062897 60.0 179.057999 188.0 247.132507 74.0 267.159485 288.0 343.132385 174.0 393.193115 558.0 411.207214 999.0 412.214386 48.0 573.286377 562.0 573.34729 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352681 PEPMASS=307.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 94.0389 Da; putative annotation: N/A; putative formula: C2H2N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_23_HILICneg:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352681 SCANS=31142 66.009804 125.0 66.352303 24.0 92.8722 25.0 117.046898 40.0 130.087601 28.0 154.062103 46.0 164.836502 133.0 176.605194 28.0 179.035202 88.0 184.841293 31.0 192.065399 30.0 195.027206 54.0 205.076797 77.0 206.080704 498.0 207.0298 161.0 207.060303 29.0 221.080399 34.0 226.400894 26.0 230.080994 64.0 233.070801 153.0 234.0755 912.0 246.075806 42.0 250.084305 290.0 263.082001 107.0 264.085785 999.0 290.111603 28.0 304.229492 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352682 PEPMASS=339.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 60.1908 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ162_neg_1:scan:4135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352682 SCANS=31143 57.0336 34.0 70.337502 29.0 72.798302 25.0 78.917801 37.0 80.915901 287.0 92.996399 39.0 96.959396 46.0 99.007599 113.0 101.0597 267.0 104.995201 27.0 108.989403 34.0 123.044502 29.0 131.034195 64.0 139.272598 27.0 147.544098 31.0 154.990799 66.0 161.320404 30.0 170.987 94.0 174.998596 85.0 182.987 63.0 183.008499 24.0 190.991699 33.0 193.086105 96.0 204.988495 113.0 206.094604 38.0 218.643494 88.0 218.670807 138.0 219.176407 35.0 232.983795 68.0 235.024704 999.0 237.075806 93.0 254.986496 76.0 263.108704 44.0 263.165588 125.0 270.981201 143.0 278.987213 61.0 290.986603 79.0 295.047791 57.0 298.9776 37.0 303.158905 53.0 318.983185 67.0 338.767303 59.0 339.125885 58.0 339.213013 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352683 PEPMASS=816.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 637.5228 Da; putative annotation: N/A; putative formula: C38H67N7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Sept_m5:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352683 SCANS=31144 59.008701 564.0 71.002098 31.0 71.008598 398.0 74.1567 32.0 78.954803 999.0 78.959099 63.0 79.761597 35.0 85.026398 33.0 87.0065 41.0 87.042603 233.0 89.021698 283.0 101.023598 190.0 101.059601 62.0 112.984901 79.0 113.023697 138.0 119.034302 137.0 121.411697 33.0 152.994995 473.0 162.805496 37.0 167.457001 39.0 168.042694 40.0 178.3629 33.0 179.055893 76.0 226.913895 35.0 255.232895 472.0 256.238098 52.0 267.230896 52.0 269.248993 319.0 270.252014 41.0 279.233185 677.0 280.236298 153.0 281.247803 413.0 282.253601 40.0 283.264893 189.0 303.233887 176.0 309.317688 48.0 311.295502 242.0 312.299286 41.0 327.234406 130.0 410.366211 253.0 411.368805 45.0 431.147888 38.0 465.360596 43.0 756.560913 214.0 756.994873 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352684 PEPMASS=322.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 145.8641 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352684 SCANS=31145 56.817501 142.0 57.0336 135.0 59.012699 267.0 71.012802 240.0 72.9916 127.0 73.027901 146.0 75.007698 233.0 75.054199 137.0 78.918098 126.0 83.012604 183.0 85.028297 219.0 87.007401 497.0 89.023399 159.0 89.636101 109.0 92.926804 332.0 94.923897 236.0 96.958801 239.0 97.028999 159.0 101.023201 245.0 138.874496 271.0 177.037506 189.0 186.929306 999.0 225.649902 175.0 225.670197 191.0 247.135193 141.0 254.856094 695.0 262.869293 430.0 265.091003 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352685 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 166.0631 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352685 SCANS=31146 57.033501 86.0 58.0289 195.0 59.013 235.0 71.012802 204.0 72.992104 251.0 73.028603 253.0 74.023499 74.0 75.007797 303.0 83.049301 144.0 85.028297 197.0 87.007698 197.0 87.044197 98.0 89.023499 87.0 95.0495 103.0 97.028297 137.0 97.064697 125.0 98.060097 360.0 99.044296 100.0 101.0233 116.0 109.028603 88.0 109.065002 83.0 111.0439 138.0 113.023003 141.0 113.059799 90.0 115.0392 79.0 121.065002 75.0 123.044098 115.0 123.080597 90.0 125.059799 98.0 127.039101 92.0 130.050095 148.0 137.059799 147.0 139.075394 79.0 142.050095 143.0 149.096802 89.0 153.054596 80.0 164.035202 108.0 167.070404 84.0 183.065308 73.0 185.0811 84.0 208.059998 94.0 220.360199 121.0 220.386307 144.0 255.085495 92.0 273.134308 86.0 299.076599 109.0 299.113312 182.0 317.085999 338.0 317.124207 999.0 317.162201 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352686 PEPMASS=751.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 570.2463 Da; putative annotation: N/A; putative formula: C31H38O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_2RF14647_NEG:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352686 SCANS=31147 59.0126 36.0 71.012604 38.0 73.028198 34.0 85.028099 10.0 87.007401 17.0 89.022903 13.0 97.028297 59.0 101.023102 106.0 103.038696 25.0 113.023399 20.0 115.038902 30.0 125.023499 17.0 131.0336 40.0 143.033997 151.0 145.049393 16.0 163.060394 67.0 205.071198 130.0 207.065796 999.0 247.081207 29.0 249.076797 10.0 351.108307 90.0 353.124512 87.0 455.156494 174.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352687 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 238.0628 Da; putative annotation: N/A; putative formula: C9H21O-1P3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352687 SCANS=31148 59.012501 999.0 71.012497 309.0 74.386497 95.0 85.028099 111.0 101.023201 152.0 113.0233 88.0 137.023499 88.0 183.345795 97.0 227.509598 90.0 237.056 137.0 250.783401 106.0 253.085693 107.0 286.764099 79.0 288.247986 85.0 321.865295 86.0 329.1026 192.0 347.169312 117.0 366.994385 78.0 428.138702 94.0 449.243195 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352688 PEPMASS=572.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adenosine 2'-monophosphate (delta mass: 226.0588 Da; putative annotation: N/A; putative formula: C9H10N2O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352688 SCANS=31149 78.957603 120.0 96.9683 47.0 101.363297 13.0 107.035202 26.0 111.0186 68.0 128.034698 21.0 128.0448 10.0 134.045898 999.0 137.484695 11.0 139.001099 11.0 155.398895 12.0 173.817902 11.0 192.990601 27.0 211.0009 110.0 323.028595 36.0 328.046112 62.0 437.059601 30.0 572.115723 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352689 PEPMASS=223.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Cyano-4-fluoroindole (delta mass: 63.9921 Da; putative annotation: N/A; putative formula: C4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:cs-out-480:scan:4442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352689 SCANS=31150 62.988899 66.0 70.994003 63.0 79.957802 12.0 99.005402 65.0 117.016403 13.0 119.011803 322.0 139.018097 354.0 159.024307 999.0 183.007996 179.0 203.014297 532.0 207.942093 97.0 222.965607 91.0 223.019394 188.0 223.064301 16.0 223.098404 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352690 PEPMASS=979.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arthrobactin (delta mass: 504.2723 Da; putative annotation: N/A; putative formula: C28H40O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A10_GA10_01_3204:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352690 SCANS=31151 110.0252 71.0 113.038902 75.0 148.078598 58.0 193.097 30.0 229.110794 60.0 253.122299 999.0 254.119003 112.0 255.112701 45.0 290.110596 28.0 439.226593 238.0 440.234009 41.0 457.227509 91.0 931.472473 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352691 PEPMASS=500.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 159.0322 Da; putative annotation: N/A; putative formula: C9H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-2-452-3-R_IR02_rerun_246:scan:4491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352691 SCANS=31152 58.004601 12.0 59.012402 42.0 71.012299 50.0 85.028 16.0 89.022797 71.0 95.012199 14.0 101.023102 58.0 111.479202 11.0 113.023003 37.0 119.033501 25.0 132.0439 81.0 175.026901 20.0 176.034698 174.0 178.158005 14.0 218.045807 77.0 278.066803 24.0 338.088287 178.0 380.097504 52.0 410.105591 15.0 440.120605 85.0 500.14151 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352692 PEPMASS=274.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCONIC ACID (delta mass: 79.0093 Da; putative annotation: N/A; putative formula: C4HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_1_H:scan:17 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352692 SCANS=31153 59.012299 39.0 61.9869 614.0 69.165901 19.0 73.495399 34.0 81.148804 19.0 95.023903 49.0 98.242996 22.0 99.055199 50.0 116.9272 748.0 117.927399 645.0 118.238899 19.0 118.925301 54.0 119.0158 311.0 124.706802 18.0 133.150208 21.0 134.974503 21.0 141.595703 25.0 151.063599 21.0 157.647903 27.0 158.959595 23.0 174.058502 25.0 175.042206 182.0 176.044098 30.0 177.039703 122.0 177.902206 999.0 178.902603 115.0 192.067795 33.0 202.053497 50.0 217.110992 52.0 237.869003 40.0 255.876602 41.0 273.884186 151.0 274.181885 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352693 PEPMASS=285.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 104.0625 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P27_NEG:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352693 SCANS=31154 57.033298 501.0 59.012501 999.0 69.033203 263.0 69.440804 666.0 71.012497 611.0 71.048798 267.0 72.991699 179.0 73.028099 572.0 79.955902 178.0 80.963699 104.0 81.033203 329.0 83.048798 472.0 85.028198 181.0 87.043701 201.0 89.022598 115.0 95.048798 324.0 96.776001 112.0 96.781601 230.0 97.028198 170.0 97.0644 208.0 101.059601 119.0 107.048599 215.0 109.064499 542.0 111.043701 453.0 111.080101 212.0 113.059196 192.0 115.0383 455.0 121.0644 157.0 123.080002 447.0 125.058899 137.0 127.074898 136.0 129.054001 165.0 132.373505 100.0 135.080002 111.0 137.095795 119.0 138.030502 135.0 139.074799 163.0 141.053604 104.0 145.049103 225.0 149.059097 230.0 149.095993 115.0 155.069702 126.0 163.0755 124.0 167.070007 721.0 181.0858 178.0 181.121796 136.0 207.138199 284.0 243.123703 241.0 269.105499 203.0 269.139008 452.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352694 PEPMASS=808.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.1901 Da; putative annotation: N/A; putative formula: C39H29N5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SPC-WM_n:scan:6279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352694 SCANS=31155 77.621803 15.0 83.012901 56.0 85.028603 105.0 87.008102 59.0 89.023598 999.0 89.0289 13.0 89.030098 25.0 95.013 73.0 99.007896 16.0 101.023598 886.0 101.030403 11.0 101.308701 11.0 105.927101 14.0 107.715202 12.0 113.023598 483.0 113.032799 17.0 119.034103 178.0 125.0233 22.0 131.033997 43.0 143.023102 14.0 143.034302 77.0 149.044495 28.0 161.044495 75.0 179.055099 28.0 237.221893 32.0 247.980698 12.0 263.238312 27.0 305.041107 41.0 306.896301 13.0 347.332886 24.0 359.293701 28.0 364.361786 27.0 365.34201 87.0 390.373108 139.0 465.556 14.0 598.585022 19.0 614.582825 14.0 616.601929 21.0 646.616211 111.0 715.645874 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352695 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 50.0214 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352695 SCANS=31156 53.1138 21.0 54.6399 27.0 58.106602 23.0 59.013901 322.0 63.013199 23.0 66.477203 25.0 67.018997 57.0 68.327003 23.0 71.013901 192.0 80.358398 29.0 80.980797 26.0 85.029503 85.0 85.066002 176.0 87.008598 43.0 89.024498 233.0 91.055298 36.0 91.462898 105.0 93.034599 304.0 101.1632 32.0 106.739403 29.0 107.050102 38.0 108.021797 44.0 113.024902 47.0 113.060699 35.0 121.029602 453.0 122.037498 477.0 134.037598 365.0 135.045303 123.0 146.037506 319.0 147.045502 32.0 149.060898 263.0 161.060593 95.0 164.048492 126.0 165.055801 54.0 166.063599 181.0 167.071503 999.0 173.0457 91.0 179.071396 327.0 191.056702 144.0 204.017395 30.0 221.081497 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352696 PEPMASS=455.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 252.0279 Da; putative annotation: N/A; putative formula: C12H12O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_1:scan:2453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352696 SCANS=31157 57.0336 88.0 59.013 54.0 61.987301 30.0 71.012901 27.0 72.992104 38.0 73.028503 51.0 78.9179 76.0 79.956299 80.0 80.915802 74.0 80.964203 98.0 83.012901 319.0 85.028397 52.0 87.007599 58.0 96.959297 195.0 97.028702 113.0 99.007797 43.0 99.044403 29.0 101.0158 30.0 101.023499 999.0 101.031303 27.0 109.028397 31.0 109.065102 38.0 111.080498 29.0 119.0494 635.0 121.065102 46.0 123.044502 31.0 125.060303 30.0 127.002998 99.0 133.065002 32.0 137.060699 29.0 139.039307 30.0 145.013702 347.0 145.0289 758.0 151.075607 28.0 159.081604 39.0 163.0242 578.0 163.039597 847.0 165.091705 27.0 175.075897 152.0 203.071106 164.0 203.107498 32.0 218.556 116.0 309.062592 30.0 323.166687 35.0 323.204102 39.0 325.183014 25.0 349.182098 27.0 367.190704 37.0 411.18219 38.0 455.178101 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352697 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 79.2199 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048283TP72_2Lneg_P2c2_01_14350:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352697 SCANS=31158 69.034103 94.0 72.994301 153.0 73.7444 38.0 85.004097 84.0 96.961098 118.0 100.932198 75.0 109.030098 94.0 121.027802 67.0 121.930298 117.0 123.081497 67.0 123.903198 134.0 125.027 81.0 125.058197 63.0 129.976303 120.0 156.889694 82.0 165.089493 36.0 167.071396 231.0 167.706299 45.0 167.782104 33.0 175.934296 77.0 179.389694 65.0 181.086899 79.0 183.131607 79.0 187.9366 122.0 195.1418 62.0 195.416107 62.0 197.149994 48.0 198.944504 87.0 199.647705 43.0 207.137497 163.0 210.090393 442.0 210.987 39.0 211.093002 156.0 211.248993 36.0 221.926407 77.0 222.115295 86.0 222.568298 33.0 222.652206 41.0 223.169205 999.0 223.198303 74.0 223.2435 38.0 223.320206 43.0 223.5522 84.0 223.701401 33.0 224.173203 69.0 224.189606 122.0 224.406006 58.0 224.808304 36.0 266.150299 74.0 267.164307 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352698 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352698 SCANS=31159 57.033501 221.0 59.012798 999.0 71.012703 80.0 72.992203 84.0 73.028397 182.0 75.007698 74.0 83.049103 83.0 85.028397 118.0 87.007698 493.0 87.044197 56.0 89.023003 32.0 95.048698 42.0 97.028198 68.0 97.064796 225.0 99.044197 152.0 101.023102 67.0 109.0644 52.0 111.043999 62.0 113.023102 47.0 113.059502 97.0 115.039299 68.0 123.0802 74.0 125.059898 112.0 127.039001 96.0 127.075203 34.0 139.075607 132.0 141.054596 34.0 141.091095 35.0 143.070099 34.0 149.096298 47.0 151.075394 30.0 153.091095 32.0 155.070297 43.0 157.049393 30.0 167.070908 61.0 167.107101 59.0 169.049606 44.0 169.086304 63.0 171.065399 41.0 185.080994 51.0 193.074402 54.0 199.097397 31.0 211.096802 69.0 213.076096 36.0 215.092102 60.0 229.107605 93.0 255.0867 67.0 273.030396 65.0 273.097595 333.0 273.133911 323.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352699 PEPMASS=361.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 198.0894 Da; putative annotation: N/A; putative formula: C10H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352699 SCANS=31160 57.033401 79.0 59.012901 314.0 69.033501 88.0 71.012802 141.0 72.992104 230.0 73.028603 263.0 75.007797 205.0 81.033501 68.0 82.028503 74.0 83.049103 91.0 85.028702 236.0 87.007896 259.0 89.023499 81.0 95.049103 124.0 97.028297 100.0 99.007599 108.0 99.043999 165.0 101.0233 129.0 109.028397 72.0 109.065002 77.0 110.023399 70.0 111.0438 136.0 113.023499 94.0 115.038902 91.0 121.065002 73.0 123.044098 106.0 123.080101 70.0 124.039497 96.0 125.0597 147.0 127.0392 70.0 137.059998 87.0 139.075195 75.0 141.054703 110.0 143.034393 73.0 145.050201 66.0 151.075394 71.0 155.069702 67.0 161.094894 67.0 168.052704 154.0 219.829895 217.0 227.102905 181.0 304.928497 81.0 306.927704 71.0 317.112 76.0 322.897186 65.0 324.893005 118.0 325.130188 117.0 343.138214 137.0 361.106903 265.0 361.152008 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352700 PEPMASS=569.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 392.3133 Da; putative annotation: N/A; putative formula: C25H46O-1P2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352700 SCANS=31161 55.017502 61.0 57.033199 88.0 59.012501 543.0 71.012398 953.0 72.991798 182.0 73.0243 29.0 73.028099 336.0 78.957603 125.0 79.956001 37.0 83.012497 156.0 85.028099 396.0 87.007202 87.0 89.023003 423.0 95.0121 76.0 96.958504 36.0 97.027603 38.0 99.007401 168.0 101.023003 999.0 109.028099 83.0 111.007401 91.0 113.023102 505.0 115.919403 34.0 119.033401 184.0 121.028 34.0 123.044098 36.0 125.023102 37.0 133.028 39.0 135.043793 456.0 136.047394 30.0 137.022995 105.0 151.038406 39.0 152.010498 51.0 153.017502 46.0 159.028503 98.0 161.0233 314.0 161.044205 262.0 162.026505 29.0 165.054596 61.0 165.091293 44.0 177.054703 37.0 179.033997 142.0 197.044098 123.0 229.180405 66.0 244.041595 44.0 345.262604 44.0 359.279785 70.0 361.29599 692.0 408.386902 33.0 523.348022 725.0 524.35083 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352701 PEPMASS=531.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 164.032 Da; putative annotation: N/A; putative formula: C5H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352701 SCANS=31162 50.965599 12.0 53.498501 10.0 59.012402 29.0 71.012199 25.0 85.028099 20.0 89.023399 15.0 91.799599 103.0 101.023102 20.0 109.028297 19.0 113.022697 13.0 121.028198 26.0 121.118103 12.0 132.020599 23.0 133.027802 60.0 134.036102 338.0 135.044098 112.0 136.047607 20.0 137.023193 76.0 139.038803 16.0 147.044098 33.0 147.055695 13.0 149.059494 244.0 160.015503 226.0 161.0233 419.0 162.026703 185.0 163.028397 66.0 164.083298 22.0 175.039093 405.0 178.026199 427.0 178.038696 12.0 179.034103 79.0 180.037201 14.0 181.597504 13.0 189.054596 18.0 192.043198 17.0 193.049698 999.0 194.053802 23.0 276.507202 16.0 281.044403 17.0 337.093109 52.0 340.052185 13.0 368.10611 24.0 369.105194 35.0 440.009888 16.0 440.757904 13.0 461.971588 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352702 PEPMASS=918.725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 769.6798 Da; putative annotation: N/A; putative formula: C46H91NO7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m32:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352702 SCANS=31163 66.4841 118.0 71.0084 852.0 71.833199 97.0 77.657799 95.0 78.954903 652.0 89.021599 624.0 96.3218 109.0 96.522499 95.0 97.958702 94.0 99.925003 137.0 101.023697 341.0 105.950203 93.0 113.023598 388.0 115.919899 999.0 116.927597 564.0 119.034103 160.0 128.744507 93.0 131.034103 122.0 152.994797 164.0 160.349701 96.0 162.997192 109.0 172.031601 121.0 179.054703 117.0 325.185791 416.0 337.349609 153.0 438.393707 472.0 455.527313 106.0 872.725281 634.0 873.729126 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352703 PEPMASS=383.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 250.1216 Da; putative annotation: N/A; putative formula: C15H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B4:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352703 SCANS=31164 57.034901 158.0 59.014099 204.0 71.050697 63.0 72.993401 167.0 73.0298 118.0 80.965698 74.0 83.050598 67.0 85.0299 83.0 87.009003 165.0 96.960602 143.0 97.030197 66.0 99.045601 74.0 111.082199 60.0 113.061401 62.0 115.040199 107.0 123.082298 73.0 125.061501 100.0 149.097702 61.0 163.1129 86.0 165.093399 67.0 167.072495 65.0 175.113998 61.0 177.092606 75.0 177.129898 60.0 189.129395 107.0 191.108597 65.0 191.145294 62.0 207.140305 94.0 215.145493 72.0 233.120193 113.0 233.155899 265.0 243.143295 69.0 249.150894 87.0 251.1306 85.0 251.166397 179.0 277.108704 69.0 277.145813 282.0 277.182495 160.0 295.118805 98.0 295.156403 333.0 295.193115 108.0 306.191193 160.0 321.135315 268.0 321.173309 184.0 339.145203 371.0 339.184113 210.0 365.116699 192.0 365.166992 94.0 383.13269 999.0 383.178009 531.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352704 PEPMASS=747.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 566.4184 Da; putative annotation: N/A; putative formula: C33H58O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_24RF29167_NEG:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352704 SCANS=31165 58.004299 32.0 59.012501 393.0 61.986801 77.0 65.272903 27.0 71.012497 198.0 72.991699 38.0 73.028 48.0 85.028 104.0 89.022903 224.0 101.023102 168.0 103.038803 148.0 103.044998 29.0 113.022903 32.0 119.033401 61.0 131.034393 40.0 163.060196 127.0 167.568695 29.0 205.195602 35.0 217.534302 31.0 224.692505 29.0 225.185501 999.0 239.201706 327.0 243.196198 49.0 249.185104 361.0 253.217407 38.0 267.196411 342.0 297.207001 30.0 324.841309 31.0 389.254303 343.0 413.812286 32.0 440.443207 29.0 538.356018 35.0 597.436218 520.0 747.490295 433.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352705 PEPMASS=374.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 164.078 Da; putative annotation: N/A; putative formula: C9H12N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352705 SCANS=31166 59.014301 336.0 71.014503 36.0 73.030701 58.0 85.029602 94.0 89.023903 108.0 90.029404 48.0 91.054604 73.0 96.008904 41.0 97.031097 42.0 101.025497 60.0 103.0401 112.0 119.033897 37.0 122.063698 56.0 122.101097 37.0 124.040497 47.0 125.035797 43.0 130.085602 48.0 134.047897 34.0 134.058304 69.0 138.095795 45.0 148.076797 124.0 149.045502 114.0 149.072906 72.0 150.050995 114.0 151.051407 182.0 162.091797 32.0 163.010895 43.0 163.062393 114.0 166.031006 33.0 166.052307 98.0 166.093994 49.0 167.084106 77.0 169.100296 33.0 180.102402 68.0 184.074203 34.0 190.999405 117.0 191.058899 47.0 192.074295 35.0 199.076508 48.0 209.066605 49.0 209.097107 61.0 210.031403 160.0 210.087494 999.0 210.112 153.0 224.106796 63.0 224.129898 63.0 249.136993 40.0 330.107697 62.0 330.21991 62.0 374.122101 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352706 PEPMASS=256.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 107.0374 Da; putative annotation: N/A; putative formula: C6H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:5310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352706 SCANS=31167 52.0089 63.0 59.012798 999.0 63.886101 66.0 71.012802 223.0 72.991898 106.0 73.017197 63.0 84.096703 61.0 88.039299 115.0 89.023499 557.0 108.081001 103.0 110.586998 66.0 114.054802 185.0 115.058197 88.0 122.729897 66.0 124.039398 112.0 128.034897 75.0 130.086304 88.0 157.133194 87.0 164.107605 147.0 166.049896 84.0 168.066101 213.0 170.137695 160.0 194.082504 207.0 212.092194 114.0 212.127396 93.0 212.148193 153.0 214.126907 322.0 236.296402 68.0 242.955704 93.0 255.231903 86.0 256.057495 127.0 256.084412 647.0 256.142487 643.0 256.167603 99.0 256.172607 101.0 256.202698 907.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352707 PEPMASS=569.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 228.1158 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:3396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352707 SCANS=31168 55.018002 144.0 57.033501 130.0 59.012798 178.0 71.013 156.0 72.992104 222.0 73.028503 999.0 75.007698 107.0 79.956398 411.0 80.964203 462.0 81.0336 129.0 85.028603 189.0 87.007797 129.0 87.044197 234.0 95.049103 182.0 97.028397 210.0 97.999901 118.0 99.008003 200.0 99.044197 96.0 101.0233 150.0 107.049103 140.0 109.028603 102.0 109.064697 169.0 111.007698 189.0 111.043999 176.0 113.023399 253.0 113.060097 107.0 116.927696 289.0 121.0653 128.0 123.044502 165.0 123.080597 132.0 125.023598 236.0 133.065308 107.0 135.080307 147.0 137.060303 158.0 139.039398 179.0 139.075302 143.0 147.080795 153.0 151.075195 116.0 153.055206 199.0 153.091797 107.0 161.060806 151.0 165.055496 153.0 165.091599 106.0 177.091599 132.0 215.108002 103.0 219.893402 585.0 227.106903 99.0 303.15329 112.0 493.209991 108.0 569.23468 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352708 PEPMASS=521.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 178.0472 Da; putative annotation: N/A; putative formula: C6H10O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Final:scan:8812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352708 SCANS=31169 55.7593 65.0 57.838402 64.0 58.3298 66.0 66.104698 64.0 67.143402 58.0 67.233704 61.0 68.159302 69.0 74.999199 62.0 76.8601 64.0 83.049896 159.0 86.5485 70.0 87.717102 61.0 89.0242 144.0 91.912903 160.0 105.119102 77.0 107.943703 78.0 121.029602 275.0 122.716301 76.0 137.715195 81.0 148.484695 70.0 155.5186 81.0 165.055603 639.0 167.451508 79.0 176.046906 71.0 177.043396 80.0 178.847397 83.0 179.071304 937.0 180.074905 103.0 205.087204 112.0 217.050201 107.0 306.297089 83.0 324.100006 417.0 339.123505 999.0 340.127594 166.0 359.149902 256.0 419.511597 91.0 457.84491 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352709 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-L-gulonic acid (delta mass: 118.0781 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096938_n:scan:953 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352709 SCANS=31170 50.376701 40.0 57.0331 76.0 57.052502 42.0 59.012299 303.0 70.085403 54.0 71.012497 87.0 72.991501 109.0 73.027603 44.0 83.0485 63.0 96.958702 299.0 96.968102 195.0 99.007401 84.0 121.027901 256.0 133.469193 54.0 135.044693 57.0 135.0811 68.0 146.959793 167.0 149.023193 98.0 151.038803 152.0 153.090103 64.0 156.655304 54.0 161.0233 117.0 174.955093 416.0 175.096603 275.0 179.070602 156.0 179.106003 58.0 181.048798 55.0 183.1017 61.0 187.075699 59.0 193.083206 52.0 201.546997 52.0 205.0504 141.0 205.082901 52.0 215.089203 70.0 217.085098 56.0 219.100006 91.0 221.078995 790.0 221.114304 114.0 231.100693 92.0 243.055496 150.0 243.123993 184.0 247.096497 63.0 249.111298 404.0 251.357697 48.0 263.09021 111.0 267.088104 62.0 311.078003 124.0 311.113586 999.0 311.151489 149.0 311.227692 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352710 PEPMASS=565.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 384.287 Da; putative annotation: N/A; putative formula: C22H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_02472:scan:8080 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352710 SCANS=31171 59.013302 999.0 63.8256 75.0 69.665703 82.0 71.013603 107.0 73.029404 96.0 77.494301 88.0 77.497398 87.0 77.499802 94.0 77.5168 84.0 77.529198 79.0 88.670898 84.0 89.0243 335.0 93.755302 84.0 101.024399 219.0 103.040199 336.0 112.985802 127.0 119.035004 97.0 122.862503 82.0 163.061401 102.0 163.1539 72.0 184.857895 84.0 203.570007 86.0 211.290604 172.0 257.834808 86.0 265.147797 113.0 344.012207 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352711 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 364.1162 Da; putative annotation: N/A; putative formula: C21H21N2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352711 SCANS=31172 57.0336 209.0 59.012699 569.0 71.0131 287.0 72.992104 562.0 73.028503 635.0 75.007896 314.0 83.013199 196.0 83.0494 176.0 85.028603 401.0 87.007797 475.0 97.028702 277.0 99.007797 345.0 99.044296 265.0 101.023697 306.0 107.0494 160.0 109.028801 210.0 111.008102 200.0 111.044296 196.0 113.023903 252.0 113.059799 178.0 115.039101 181.0 115.920197 201.0 116.927803 408.0 121.064796 178.0 123.044296 415.0 125.023804 242.0 125.060303 155.0 125.872002 241.0 126.902702 132.0 127.039398 149.0 135.044098 260.0 135.080795 151.0 137.059998 229.0 139.039398 224.0 143.034195 136.0 149.059906 203.0 151.039597 141.0 151.076401 143.0 153.055893 175.0 159.080795 151.0 163.076202 169.0 165.055405 195.0 173.060699 137.0 175.075897 151.0 177.054703 135.0 179.070099 137.0 218.772003 999.0 303.141113 171.0 484.182098 139.0 525.188782 756.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352712 PEPMASS=585.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.1747 Da; putative annotation: N/A; putative formula: C21H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_11:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352712 SCANS=31173 55.018101 105.0 59.012798 173.0 71.013 142.0 72.992104 218.0 73.028603 802.0 75.007797 166.0 78.958298 309.0 79.956398 573.0 80.915802 119.0 80.964203 999.0 81.033401 102.0 83.012802 149.0 85.028503 157.0 87.007698 141.0 87.044098 163.0 95.049202 120.0 97.028801 172.0 98.000099 115.0 99.008003 238.0 99.044502 147.0 101.023697 168.0 107.049202 138.0 109.028999 114.0 111.007896 142.0 111.044197 182.0 113.023499 210.0 113.059898 114.0 115.920097 149.0 116.928001 126.0 123.044502 206.0 125.023903 255.0 125.059998 98.0 129.018906 98.0 135.044205 131.0 137.059799 184.0 139.039505 157.0 139.076294 103.0 143.034103 101.0 151.039307 131.0 153.055298 181.0 160.841797 235.0 162.839005 215.0 167.070908 99.0 169.049896 125.0 177.055695 145.0 207.065994 118.0 219.155304 314.0 219.182297 209.0 303.160309 108.0 585.175781 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352713 PEPMASS=440.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 247.9512 Da; putative annotation: N/A; putative formula: C6H9N2O-1P5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352713 SCANS=31174 57.033699 258.0 59.013 481.0 71.012802 185.0 72.992203 286.0 73.028503 888.0 75.007797 695.0 78.918198 146.0 83.049797 169.0 85.028397 265.0 87.007896 170.0 87.044296 287.0 95.0494 153.0 97.064903 195.0 99.044403 230.0 101.023598 242.0 109.028503 166.0 111.044403 162.0 113.0233 237.0 125.023804 200.0 127.039803 244.0 141.054794 173.0 147.081604 247.0 153.055893 152.0 171.080505 189.0 209.698105 182.0 219.294601 277.0 219.320404 999.0 245.117798 200.0 246.935394 183.0 259.098511 176.0 259.132996 145.0 268.567902 152.0 277.14621 176.0 303.163391 314.0 441.169098 294.0 441.222992 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352714 PEPMASS=233.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:Wash_post_sample48_Neg:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352714 SCANS=31175 79.955902 59.0 80.963699 53.0 83.012398 35.0 87.007301 247.0 95.012199 33.0 96.958199 47.0 105.158798 35.0 108.020103 84.0 109.028702 29.0 109.467003 28.0 117.070198 32.0 119.048897 45.0 121.028198 140.0 123.0438 72.0 127.111603 32.0 130.040894 41.0 133.028595 48.0 133.064606 98.0 135.043594 36.0 136.930893 61.0 137.022995 54.0 143.048996 120.0 143.069504 63.0 145.065094 140.0 147.0439 59.0 149.0233 175.0 159.043793 186.0 161.059692 370.0 164.925705 79.0 165.054398 99.0 171.100998 54.0 174.031693 164.0 176.010605 498.0 177.018295 96.0 177.054901 64.0 187.0224 62.0 187.0392 885.0 189.054703 423.0 190.026794 57.0 191.033493 34.0 192.989594 32.0 200.985596 219.0 204.005707 355.0 205.050003 376.0 210.588699 31.0 215.034103 336.0 233.007996 69.0 233.045197 999.0 233.083603 89.0 233.104004 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352715 PEPMASS=815.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 622.4823 Da; putative annotation: N/A; putative formula: C38H62N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Final:scan:13772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352715 SCANS=31176 57.033798 55.0 59.0131 211.0 67.026398 53.0 71.013298 134.0 72.992599 138.0 73.177399 52.0 75.008301 261.0 79.0755 57.0 80.8414 61.0 80.964699 95.0 81.679398 53.0 85.029198 444.0 87.0084 75.0 87.687103 54.0 91.194298 59.0 91.913101 111.0 95.013603 91.0 98.456703 51.0 98.9963 58.0 99.008698 211.0 102.919296 52.0 103.003601 81.0 103.8871 55.0 112.985603 72.0 113.024498 423.0 115.9207 196.0 117.019302 84.0 129.019501 68.0 130.944199 196.0 148.366501 51.0 153.926804 54.0 155.604599 59.0 164.986496 89.0 171.102905 149.0 175.026093 72.0 189.488693 67.0 211.134003 80.0 225.007797 64.0 249.062103 77.0 255.233093 999.0 256.236786 218.0 273.171509 146.0 277.217194 125.0 327.217804 105.0 330.658386 86.0 348.746399 66.0 366.668915 74.0 448.697815 70.0 767.445374 68.0 776.255981 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352716 PEPMASS=783.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 604.6357 Da; putative annotation: N/A; putative formula: C42H84O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352716 SCANS=31177 83.012901 43.0 84.894402 17.0 85.028702 116.0 87.007797 58.0 89.023598 999.0 89.029999 39.0 90.026901 77.0 95.013298 76.0 99.007797 15.0 101.023598 875.0 101.029999 15.0 102.026703 103.0 113.023697 469.0 114.026802 51.0 119.034103 215.0 120.037598 21.0 124.094902 16.0 125.022499 20.0 131.034103 49.0 143.033997 63.0 159.977097 14.0 161.045502 70.0 177.933304 15.0 179.056107 24.0 180.883606 14.0 196.816803 14.0 202.927399 15.0 237.220901 24.0 243.738907 14.0 263.237213 18.0 264.243011 16.0 305.020111 21.0 305.054413 34.0 321.315186 17.0 333.280487 63.0 334.283112 58.0 335.288605 34.0 336.288391 17.0 338.341309 18.0 339.328003 51.0 340.32959 42.0 359.949188 19.0 364.357513 56.0 365.358704 68.0 380.353607 21.0 381.350311 17.0 391.627014 15.0 472.5896 17.0 621.602295 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352717 PEPMASS=718.514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 525.4783 Da; putative annotation: N/A; putative formula: C33H59N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352717 SCANS=31178 59.012798 331.0 61.812599 77.0 71.012802 760.0 72.992104 160.0 74.6698 87.0 75.007698 185.0 78.894699 69.0 85.028397 592.0 87.007797 232.0 89.023499 210.0 91.942398 81.0 99.007896 133.0 113.023499 999.0 116.364502 83.0 128.841095 74.0 134.586502 72.0 193.033401 74.0 225.007095 92.0 225.113403 85.0 243.123596 83.0 245.139206 103.0 255.233597 227.0 263.255188 90.0 299.044586 258.0 303.498901 228.0 334.024109 75.0 335.249207 74.0 360.281494 73.0 451.769104 98.0 481.100403 103.0 482.607086 82.0 655.737122 81.0 718.512817 474.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352718 PEPMASS=274.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 98.9967 Da; putative annotation: N/A; putative formula: C3HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_2:scan:4297 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352718 SCANS=31179 57.033001 41.0 59.012402 260.0 71.012299 343.0 72.991501 28.0 73.028 29.0 75.007202 323.0 80.012703 85.0 85.027901 427.0 87.007202 135.0 87.932198 72.0 88.038696 134.0 89.022797 52.0 89.042 34.0 90.931702 40.0 95.012199 89.0 96.967796 34.0 99.007103 138.0 103.001999 54.0 112.0383 27.0 113.022697 803.0 115.001999 187.0 115.085999 49.0 116.004097 57.0 116.089104 27.0 116.926697 80.0 116.934898 33.0 117.017303 79.0 127.926903 40.0 129.017502 66.0 131.922302 59.0 132.028503 28.0 157.012604 40.0 157.096405 207.0 158.080505 50.0 158.099503 265.0 159.083801 73.0 173.968994 30.0 175.022903 126.0 177.901794 29.0 192.957794 45.0 199.948196 33.0 201.964096 53.0 230.120697 95.0 241.995407 73.0 256.078186 44.0 272.005798 446.0 273.107391 27.0 274.022491 270.0 274.087402 999.0 274.117889 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352719 PEPMASS=825.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 646.3545 Da; putative annotation: N/A; putative formula: C40H58O-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:7269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352719 SCANS=31180 78.062103 17.0 82.233101 16.0 83.012802 43.0 85.028397 76.0 87.007896 36.0 89.016899 26.0 89.023399 999.0 89.0289 18.0 90.026497 48.0 95.012703 56.0 100.932297 25.0 101.023399 876.0 101.030998 36.0 102.026497 69.0 113.015404 29.0 113.023598 413.0 114.026703 47.0 119.033997 203.0 131.034302 44.0 143.033905 64.0 161.044601 71.0 168.042099 37.0 179.053497 34.0 179.4664 19.0 197.897095 17.0 231.126801 16.0 237.221695 25.0 263.237396 21.0 264.242401 21.0 305.029205 49.0 381.376312 51.0 382.37619 32.0 406.404694 54.0 407.406311 64.0 426.447998 21.0 663.646729 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352720 PEPMASS=812.729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 633.6731 Da; putative annotation: N/A; putative formula: C39H83N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:384_SFG-WM_n:scan:7134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352720 SCANS=31181 78.958199 21.0 83.012802 42.0 84.0158 15.0 85.028503 88.0 86.031601 21.0 87.007698 53.0 89.017097 27.0 89.023499 999.0 89.0289 16.0 89.029999 28.0 90.026901 104.0 91.027603 55.0 95.012703 58.0 101.023399 859.0 101.030502 17.0 102.026604 113.0 103.027802 28.0 113.023399 352.0 114.0271 72.0 115.027901 20.0 119.033997 179.0 120.037697 23.0 121.037804 20.0 131.033905 49.0 143.034607 60.0 144.037903 20.0 149.0439 23.0 152.994797 27.0 161.044601 72.0 179.055298 17.0 183.604904 14.0 263.238403 17.0 264.241608 16.0 283.264099 35.0 292.115997 13.0 305.052307 29.0 337.308899 16.0 350.349213 16.0 365.339996 32.0 367.363586 25.0 368.363098 32.0 369.362 20.0 392.389099 37.0 393.390686 51.0 394.393402 40.0 408.380493 15.0 590.14447 15.0 649.629883 17.0 650.638977 89.0 686.659729 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352721 PEPMASS=809.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.5691 Da; putative annotation: N/A; putative formula: C40H74N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SFG-GM_n:scan:6316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352721 SCANS=31182 75.923302 11.0 83.012802 43.0 85.028603 120.0 87.007896 63.0 89.023598 999.0 89.028603 19.0 89.0299 32.0 90.026604 82.0 95.012802 64.0 96.016602 12.0 99.007599 15.0 101.023499 941.0 102.026703 87.0 102.845497 12.0 112.391098 11.0 113.023598 441.0 113.031502 12.0 114.026901 49.0 119.034103 230.0 120.037201 19.0 131.033997 37.0 143.034302 67.0 149.044907 21.0 152.996201 13.0 161.044907 71.0 179.055496 27.0 237.221207 22.0 263.237488 18.0 264.241791 16.0 304.259308 12.0 305.036713 33.0 348.335114 13.0 361.312103 13.0 365.344696 51.0 366.346313 51.0 390.372406 50.0 391.377106 79.0 407.375214 20.0 431.561798 12.0 617.611023 31.0 645.43988 12.0 646.618896 14.0 647.615601 117.0 794.464722 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352722 PEPMASS=424.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 118.0333 Da; putative annotation: N/A; putative formula: C8H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352722 SCANS=31183 101.021202 50.0 101.022202 92.0 101.023102 129.0 101.024101 108.0 101.025002 63.0 118.045197 57.0 118.046402 213.0 118.0476 526.0 118.048798 866.0 118.050102 999.0 118.0513 705.0 118.052498 381.0 118.053703 115.0 118.054901 32.0 118.058601 34.0 135.024506 29.0 135.026001 81.0 135.027496 137.0 135.029007 164.0 135.030502 118.0 135.031998 65.0 143.031403 33.0 143.033005 42.0 143.034607 40.0 143.036301 27.0 190.062195 34.0 190.064606 130.0 190.067093 310.0 190.069595 506.0 190.072098 566.0 190.0746 389.0 190.077103 203.0 190.079605 58.0 207.048401 28.0 207.051193 29.0 232.083496 24.0 280.093109 62.0 280.097595 129.0 280.10199 200.0 280.106506 200.0 280.110901 128.0 280.115387 60.0 334.113586 45.0 334.119385 38.0 381.121094 26.0 424.099396 46.0 424.107697 75.0 424.115997 89.0 424.124207 83.0 424.132507 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352723 PEPMASS=263.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Methylchromone-2-carboxylic acid (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352723 SCANS=31184 57.0336 40.0 59.012798 56.0 71.049202 32.0 73.028603 44.0 79.956497 28.0 80.964203 30.0 83.049202 30.0 96.959099 28.0 109.065102 34.0 121.065002 32.0 123.080299 25.0 133.065002 140.0 135.080505 32.0 147.080597 32.0 149.060394 27.0 149.096603 39.0 151.075607 24.0 157.065308 26.0 159.044296 30.0 160.052399 143.0 161.060501 32.0 161.096298 31.0 163.076004 30.0 175.039703 74.0 175.075897 999.0 175.112 134.0 177.055496 58.0 177.092194 34.0 177.127899 39.0 182.957504 44.0 189.018799 24.0 189.092102 40.0 191.070801 56.0 191.107407 59.0 191.1436 32.0 201.056595 28.0 201.092697 45.0 201.128098 122.0 203.107498 40.0 204.042694 87.0 219.066101 540.0 219.1026 333.0 219.139008 264.0 245.045807 32.0 245.118607 29.0 262.915314 74.0 263.056885 333.0 263.093597 194.0 263.129303 430.0 263.1651 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352724 PEPMASS=959.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 456.1496 Da; putative annotation: N/A; putative formula: C21H25N6O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352724 SCANS=31185 161.043106 100.0 161.056595 155.0 395.112 35.0 473.151001 114.0 557.1698 391.0 575.200378 84.0 635.214783 637.0 677.21167 295.0 677.237488 91.0 719.21167 187.0 737.228027 142.0 797.224304 295.0 797.262207 345.0 839.263916 530.0 839.28833 76.0 881.262024 52.0 959.292114 270.0 959.316711 999.0 959.357178 729.0 959.392883 459.0 959.450623 594.0 959.526672 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352725 PEPMASS=397.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 172.0895 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T1_neg_2:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352725 SCANS=31186 57.0336 179.0 59.012901 376.0 71.012802 217.0 72.992104 345.0 73.028503 298.0 75.007896 493.0 78.918098 363.0 79.956398 157.0 80.915802 209.0 80.964401 320.0 83.049202 177.0 85.028603 339.0 87.007896 512.0 87.044197 149.0 95.049202 131.0 96.959099 193.0 97.028603 222.0 99.007797 220.0 99.044197 223.0 109.064796 138.0 111.044601 246.0 113.023598 197.0 113.060204 138.0 121.065201 172.0 123.044197 154.0 123.080704 171.0 125.059998 287.0 127.039398 138.0 135.080307 143.0 137.059799 252.0 139.0392 120.0 139.075394 178.0 149.060196 162.0 149.096298 136.0 151.075897 163.0 153.054703 127.0 153.091003 134.0 167.070694 141.0 177.091202 151.0 179.070297 132.0 189.0914 120.0 191.106293 119.0 203.107498 176.0 205.123001 132.0 217.6465 388.0 229.157196 134.0 353.158508 164.0 397.103912 175.0 397.1474 999.0 397.190887 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352726 PEPMASS=328.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arg-Leu (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:26:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352726 SCANS=31187 60.275501 34.0 67.430603 33.0 78.038902 31.0 79.414703 35.0 104.313499 29.0 114.055099 36.0 121.9011 30.0 130.086594 999.0 155.082001 99.0 180.077499 86.0 197.103394 44.0 200.1763 563.0 242.186798 236.0 278.378906 33.0 280.426605 32.0 286.180908 74.0 311.172302 188.0 328.199097 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352727 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352727 SCANS=31188 57.0336 149.0 59.012798 222.0 69.033401 103.0 71.012703 205.0 71.049301 90.0 72.992104 256.0 73.028397 365.0 75.007599 231.0 85.028297 233.0 87.007698 137.0 87.044098 117.0 89.023598 75.0 95.049004 116.0 97.028297 161.0 97.065002 66.0 99.007797 111.0 99.0438 242.0 101.023598 130.0 109.064903 75.0 111.044296 163.0 113.0233 126.0 113.059601 129.0 115.039101 116.0 123.044098 140.0 125.059601 128.0 127.039101 110.0 129.055099 87.0 139.039307 139.0 139.075195 91.0 141.054596 75.0 147.080704 75.0 149.058899 80.0 153.092102 69.0 155.070801 95.0 157.049301 72.0 165.091202 115.0 167.070206 105.0 179.107895 77.0 209.081894 69.0 220.594406 206.0 220.621704 177.0 227.090607 81.0 229.071594 120.0 241.108704 104.0 259.116302 123.0 267.084503 78.0 284.975006 340.0 285.099091 191.0 303.107086 999.0 303.144897 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352728 PEPMASS=295.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 103.1237 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:127_p6_24h_VC_UR_Claudia_r1_DDA_NEG:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352728 SCANS=31189 71.261902 36.0 71.268402 79.0 71.273697 80.0 71.285599 61.0 71.2911 76.0 71.297997 48.0 71.306 93.0 71.310204 100.0 71.313904 37.0 71.327103 54.0 71.332397 47.0 71.340897 50.0 71.3452 32.0 71.349503 36.0 71.357903 55.0 71.366096 38.0 71.375198 49.0 82.274803 49.0 85.213898 95.0 85.227798 35.0 94.884499 71.0 94.910301 51.0 94.922897 49.0 94.932899 74.0 94.940002 45.0 94.974297 33.0 94.986702 42.0 95.005203 34.0 95.012299 39.0 120.126801 58.0 132.555405 53.0 132.576096 41.0 132.621796 43.0 132.667999 46.0 168.104599 33.0 198.020599 52.0 198.040207 49.0 198.066895 39.0 198.126099 55.0 198.209106 34.0 200.078094 68.0 207.539795 34.0 215.142899 47.0 233.154007 367.0 251.164505 935.0 259.132294 81.0 262.661987 34.0 270.285706 56.0 277.143799 999.0 283.851196 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352729 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 147.0416 Da; putative annotation: N/A; putative formula: C3HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352729 SCANS=31190 54.154202 75.0 59.013302 438.0 61.499001 88.0 68.747101 80.0 69.5317 108.0 71.013397 530.0 71.408699 78.0 72.9925 93.0 85.029198 150.0 85.402298 84.0 89.0242 191.0 101.024399 214.0 105.796898 84.0 113.024597 163.0 119.071404 119.0 131.131393 75.0 133.029694 135.0 135.045105 148.0 161.024307 485.0 161.0457 222.0 164.048599 136.0 167.780594 102.0 179.0345 118.0 185.007904 99.0 262.28949 101.0 264.087189 108.0 281.123993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352730 PEPMASS=353.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 190.0484 Da; putative annotation: N/A; putative formula: C8H14OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_033:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352730 SCANS=31191 50.367599 150.0 57.0341 339.0 59.0135 722.0 69.034401 183.0 71.013397 587.0 72.992302 345.0 73.029099 183.0 75.008102 521.0 77.472099 150.0 84.653503 158.0 85.029099 700.0 87.008301 999.0 101.024902 187.0 103.003304 502.0 111.008301 171.0 113.024101 424.0 117.019096 233.0 129.019394 365.0 152.947906 146.0 189.041107 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352731 PEPMASS=1333.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-Trehalose (delta mass: 992.0246 Da; putative annotation: N/A; putative formula: C70H12N2O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A3_RA3_01_2965:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352731 SCANS=31192 71.011803 27.0 73.027802 27.0 83.011703 19.0 89.024101 49.0 101.025497 216.0 109.028999 25.0 111.053497 27.0 113.0233 151.0 119.037102 216.0 125.022903 164.0 126.0326 26.0 127.039597 292.0 127.496498 39.0 131.031403 19.0 137.028198 32.0 143.032501 101.0 151.042801 24.0 159.028397 31.0 161.046204 345.0 162.049103 51.0 179.055496 128.0 205.068207 21.0 221.065903 57.0 245.066696 66.0 263.078705 62.0 323.098297 133.0 323.207611 23.0 341.113495 20.0 402.506195 23.0 429.557312 29.0 531.296021 42.0 533.311279 44.0 533.337708 44.0 534.313171 42.0 678.363281 21.0 693.355286 19.0 695.385925 90.0 696.368774 48.0 855.394409 142.0 856.341309 29.0 856.408081 78.0 857.421082 999.0 858.425781 305.0 859.42627 101.0 859.835022 24.0 901.403809 22.0 902.440796 22.0 903.420715 284.0 904.434021 50.0 905.466003 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352732 PEPMASS=471.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 294.1107 Da; putative annotation: N/A; putative formula: C10H15N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352732 SCANS=31193 57.033501 183.0 59.012798 382.0 71.012703 247.0 71.049202 156.0 72.992104 545.0 73.028503 719.0 75.007698 313.0 81.033501 228.0 83.012901 251.0 83.0494 173.0 85.028603 294.0 87.0075 325.0 95.049004 261.0 97.028397 287.0 99.007599 387.0 99.044197 292.0 101.023102 290.0 109.028503 226.0 113.0233 223.0 113.059799 243.0 115.039001 184.0 121.064499 199.0 123.0439 226.0 125.023399 237.0 125.059502 162.0 127.039001 224.0 135.044296 169.0 137.059204 274.0 139.039597 219.0 139.075195 280.0 147.044495 168.0 147.080399 178.0 151.075394 181.0 161.060104 188.0 163.075195 272.0 165.055099 230.0 165.092194 168.0 167.070801 155.0 175.075607 197.0 179.069901 154.0 187.112793 160.0 189.090897 188.0 191.070694 172.0 218.700104 999.0 219.102905 206.0 247.097107 165.0 293.101196 158.0 303.149414 213.0 413.147614 161.0 471.184509 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352733 PEPMASS=302.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 71.9882 Da; putative annotation: N/A; putative formula: CHN2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352733 SCANS=31194 73.010597 14.0 79.956299 17.0 80.964203 15.0 96.959198 18.0 184.116302 13.0 186.131699 999.0 214.127396 16.0 225.028595 10.0 230.121902 126.0 258.118286 21.0 258.151794 10.0 270.051086 10.0 302.072998 30.0 302.110809 22.0 302.148102 13.0 302.184601 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352734 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 61.0315 Da; putative annotation: N/A; putative formula: C5H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352734 SCANS=31195 51.104198 24.0 52.676201 25.0 56.808701 25.0 57.0336 24.0 57.455799 24.0 57.620899 23.0 59.012798 392.0 60.016201 137.0 61.9874 44.0 62.631802 27.0 71.012802 132.0 71.016602 27.0 72.0159 88.0 72.032799 24.0 72.991402 28.0 75.007698 424.0 76.011101 130.0 85.028297 78.0 85.699501 23.0 86.031502 66.0 87.007401 101.0 88.011002 33.0 89.023201 112.0 90.026703 40.0 97.028 35.0 98.031799 31.0 99.007599 188.0 99.215897 23.0 100.011101 171.0 112.011002 26.0 119.048698 86.0 127.050102 27.0 129.018295 203.0 130.021805 310.0 132.037201 31.0 141.017593 41.0 142.021301 99.0 147.956497 214.0 159.028793 31.0 160.031693 96.0 161.047302 335.0 176.070999 270.0 177.039795 156.0 178.043304 359.0 191.946899 36.0 194.0802 43.0 196.053802 40.0 202.043503 119.0 225.377899 25.0 238.064499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352735 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 131.0916 Da; putative annotation: N/A; putative formula: C2H9N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352735 SCANS=31196 51.772202 31.0 53.277199 33.0 69.209503 29.0 74.023697 331.0 74.128403 37.0 76.663498 31.0 78.542397 34.0 88.039299 120.0 88.568901 44.0 98.213203 36.0 99.295097 35.0 107.748703 36.0 116.071098 44.0 130.086304 66.0 135.888901 35.0 139.005203 31.0 143.118301 498.0 145.144897 35.0 154.086304 97.0 155.082108 220.0 157.076202 102.0 183.092606 71.0 183.113007 35.0 185.108002 333.0 185.126999 77.0 185.165207 41.0 189.074799 43.0 191.852203 33.0 227.103394 90.0 229.098404 37.0 229.119202 225.0 229.155396 114.0 239.118195 54.0 257.1297 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352736 PEPMASS=585.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.1378 Da; putative annotation: N/A; putative formula: C21H28O5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352736 SCANS=31197 57.0336 190.0 59.012901 330.0 63.500401 132.0 67.018204 137.0 69.033401 128.0 71.012703 210.0 72.991997 421.0 73.028503 742.0 75.007599 217.0 78.958 179.0 79.300903 147.0 79.956398 335.0 80.964104 342.0 85.028503 250.0 87.0075 469.0 97.028297 381.0 99.007896 253.0 99.044296 191.0 101.023102 224.0 109.028198 235.0 111.007698 261.0 113.023598 246.0 116.928299 187.0 119.049599 165.0 123.043602 193.0 123.080399 160.0 125.024101 186.0 135.043793 136.0 137.059692 243.0 139.039795 165.0 139.074905 176.0 143.034698 133.0 149.059494 169.0 152.520798 147.0 160.841797 176.0 161.059998 165.0 162.837997 172.0 163.076401 185.0 219.235107 310.0 219.2612 999.0 303.152802 305.0 486.503113 165.0 585.204224 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352737 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 284.1415 Da; putative annotation: N/A; putative formula: C18H20O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ149_neg_1:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352737 SCANS=31198 57.0336 324.0 59.012901 488.0 60.5443 91.0 71.012901 141.0 72.992104 232.0 73.019302 92.0 73.028603 261.0 79.956398 108.0 80.964401 89.0 81.033699 85.0 83.049202 165.0 85.028503 151.0 87.007797 256.0 87.0439 122.0 95.049301 138.0 96.959396 257.0 97.028603 128.0 97.065002 130.0 99.007797 103.0 99.044403 106.0 109.0653 147.0 111.007698 91.0 111.044403 203.0 115.039299 92.0 116.927902 204.0 121.064903 111.0 123.044197 154.0 125.060303 104.0 135.080505 105.0 137.059906 89.0 137.095901 98.0 149.097107 110.0 151.076096 151.0 153.091599 83.0 163.076202 122.0 179.107895 101.0 191.107101 96.0 225.175797 132.0 225.196899 98.0 257.190186 96.0 285.147186 98.0 301.143799 92.0 371.229614 105.0 389.235596 167.0 433.228699 380.0 445.188904 96.0 459.211395 108.0 477.216888 369.0 503.221985 112.0 521.201111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352738 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 73.0626 Da; putative annotation: N/A; putative formula: C2H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C6:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352738 SCANS=31199 59.013 147.0 68.765701 116.0 71.013298 118.0 72.992599 174.0 75.992798 82.0 84.969398 80.0 85.029404 118.0 87.0084 133.0 99.008598 92.0 115.0401 122.0 125.397903 93.0 127.172096 98.0 153.019501 120.0 157.086899 109.0 158.876999 100.0 168.043198 109.0 171.103302 119.0 197.118301 344.0 213.113007 138.0 215.128998 999.0 218.7285 97.0 241.108597 365.0 250.475601 96.0 259.119293 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352739 PEPMASS=999.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 838.5299 Da; putative annotation: N/A; putative formula: C56H66N6O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352739 SCANS=31200 70.2388 24.0 71.012199 235.0 72.046799 26.0 72.991501 46.0 73.027802 234.0 74.753601 29.0 76.071701 31.0 83.012199 221.0 85.027901 68.0 85.839401 25.0 85.9991 276.0 89.022797 50.0 91.942902 51.0 93.4077 27.0 95.012299 116.0 97.028099 108.0 99.007202 744.0 101.022903 325.0 111.006897 49.0 112.014702 50.0 113.023201 95.0 113.9944 59.0 114.0308 68.0 115.0383 231.0 117.028702 29.0 119.033401 114.0 124.015099 96.0 125.022697 192.0 127.038597 73.0 142.025604 40.0 143.033997 77.0 143.534607 27.0 157.049301 37.0 169.390198 27.0 175.061005 35.0 193.070801 59.0 194.936707 29.0 205.492004 28.0 467.748108 33.0 759.490417 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352740 PEPMASS=808.708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.6522 Da; putative annotation: N/A; putative formula: C43H83NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-GM_n:scan:6374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352740 SCANS=31201 83.013 57.0 85.028603 108.0 87.008102 43.0 89.017097 27.0 89.018997 18.0 89.023598 999.0 95.013 66.0 97.028801 23.0 101.023499 931.0 113.023598 483.0 119.034103 219.0 127.312897 13.0 131.0345 49.0 140.429504 14.0 143.034103 73.0 149.044495 22.0 161.044495 64.0 175.714005 16.0 179.055695 20.0 237.220901 33.0 245.046997 12.0 263.23761 44.0 305.036499 35.0 347.333191 24.0 360.299805 31.0 361.306396 24.0 364.3573 26.0 365.342712 93.0 390.374908 101.0 403.201508 16.0 406.369202 37.0 598.59198 21.0 614.589478 23.0 628.614319 15.0 646.61438 102.0 705.717712 16.0 718.688477 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352741 PEPMASS=551.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 182.1103 Da; putative annotation: N/A; putative formula: C14H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ171_neg_1:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352741 SCANS=31202 57.033699 425.0 59.012901 809.0 63.897099 148.0 69.033501 173.0 71.012901 307.0 71.049301 245.0 72.992104 484.0 73.028503 271.0 79.9561 209.0 80.964401 240.0 83.049103 284.0 85.028297 340.0 87.007797 517.0 87.044296 158.0 91.944901 159.0 95.0494 224.0 96.959297 476.0 97.064796 184.0 99.044296 312.0 107.0494 176.0 109.0653 245.0 111.0448 266.0 113.023804 204.0 115.039703 157.0 116.927902 285.0 121.065399 159.0 123.044701 149.0 123.0802 167.0 125.023102 187.0 125.059799 227.0 127.358002 163.0 135.0802 329.0 137.059998 148.0 139.039307 254.0 142.205597 160.0 147.081299 247.0 151.0755 181.0 163.112396 152.0 175.112793 198.0 189.0914 181.0 199.114395 170.0 201.091202 183.0 219.540604 921.0 322.023987 173.0 326.247314 155.0 463.197388 294.0 489.219391 144.0 507.191101 444.0 533.221924 183.0 551.218018 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352742 PEPMASS=259.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 43.9861 Da; putative annotation: N/A; putative formula: N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090957:311_1mgmL_neg:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352742 SCANS=31203 59.012798 177.0 71.012901 143.0 73.028503 47.0 75.803101 27.0 78.958099 504.0 79.847397 27.0 88.039398 309.0 96.9589 109.0 96.968201 40.0 99.055199 50.0 100.039398 58.0 100.546501 33.0 105.230301 30.0 114.019096 37.0 115.0028 457.0 115.144798 29.0 117.0186 113.0 117.065697 227.0 127.086899 101.0 132.029099 211.0 139.0 39.0 143.045395 999.0 143.0578 69.0 161.056702 44.0 171.076904 122.0 190.942398 73.0 215.0672 86.0 222.110992 106.0 259.019104 162.0 259.057587 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352743 PEPMASS=886.735 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 707.6787 Da; putative annotation: N/A; putative formula: C45H89NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:7626 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352743 SCANS=31204 89.023598 999.0 101.023499 873.0 113.023598 335.0 119.034302 333.0 143.034103 110.0 161.0457 135.0 305.049713 340.0 387.908203 130.0 485.262207 123.0 528.580383 138.0 678.673889 259.0 736.635376 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352744 PEPMASS=194.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 28.8176 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_100_1_neg:scan:6088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352744 SCANS=31205 59.1768 24.0 101.251602 13.0 109.101898 54.0 113.031303 83.0 119.005096 12.0 123.090401 53.0 128.0849 15.0 128.989899 26.0 130.964294 38.0 134.185593 22.0 135.220993 63.0 136.047699 28.0 138.976395 138.0 140.130493 12.0 150.037003 161.0 151.070908 303.0 151.984604 11.0 153.110504 78.0 164.247498 22.0 164.9599 16.0 166.094299 72.0 167.139496 90.0 168.005707 20.0 173.188202 34.0 176.199997 99.0 176.878998 999.0 177.922302 52.0 179.131805 95.0 179.898407 95.0 195.076508 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352745 PEPMASS=467.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 158.0576 Da; putative annotation: N/A; putative formula: C7H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:3157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352745 SCANS=31206 78.959801 259.0 96.968201 105.0 111.020103 999.0 112.025497 45.0 113.0439 45.0 128.0354 72.0 158.925903 152.0 174.985901 113.0 176.935699 57.0 192.9935 178.0 211.000504 463.0 230.163406 108.0 254.941101 68.0 287.017395 96.0 290.975494 97.0 305.018097 372.0 323.035309 102.0 369.220215 109.0 384.981689 432.0 402.997009 200.0 411.025085 144.0 437.052887 89.0 467.044098 215.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352746 PEPMASS=247.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 112.0199 Da; putative annotation: N/A; putative formula: C3H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Nov_m15:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352746 SCANS=31207 59.008801 17.0 70.646599 11.0 71.0084 22.0 74.019798 20.0 78.954803 189.0 79.953102 127.0 80.961403 129.0 85.026199 148.0 87.042397 19.0 87.053703 19.0 88.037903 29.0 89.021698 36.0 92.023102 66.0 94.028297 43.0 96.043999 23.0 96.959198 103.0 96.968697 230.0 106.979797 55.0 108.019402 114.0 110.984497 16.0 111.007896 15.0 115.002602 20.0 120.953697 25.0 124.0065 498.0 126.030098 18.0 128.0345 25.0 129.0186 129.0 131.034302 30.0 134.022705 15.0 135.030396 999.0 136.033997 29.0 140.034805 19.0 141.011902 25.0 147.044693 12.0 149.046295 23.0 151.025406 589.0 152.028397 20.0 161.046097 40.0 164.071106 28.0 164.944 17.0 180.066101 17.0 180.921204 12.0 186.022797 20.0 204.033005 70.0 204.975494 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352747 PEPMASS=653.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 312.3178 Da; putative annotation: N/A; putative formula: C24H40O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096850_n:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352747 SCANS=31208 50.938999 104.0 59.012402 650.0 71.012299 284.0 72.9916 394.0 73.171501 104.0 75.007401 160.0 76.969398 114.0 89.022903 484.0 96.472198 104.0 99.1828 105.0 101.022903 712.0 112.984299 179.0 113.023102 174.0 114.1064 111.0 119.033401 160.0 121.028397 183.0 125.0961 625.0 125.437202 114.0 152.994904 263.0 153.255707 114.0 183.826904 128.0 187.096802 782.0 201.113007 121.0 255.233704 192.0 323.090088 156.0 374.154785 121.0 396.450989 181.0 653.45813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352748 PEPMASS=243.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352748 SCANS=31209 57.033901 280.0 59.013199 906.0 59.016102 32.0 69.034103 97.0 71.0131 171.0 71.0494 124.0 72.992401 207.0 73.028503 70.0 75.0084 192.0 81.034302 109.0 83.049301 182.0 85.028801 237.0 87.008301 267.0 87.044502 115.0 95.0494 106.0 97.029198 146.0 97.065598 199.0 99.008301 60.0 99.0448 344.0 101.060898 34.0 109.029404 68.0 109.066399 126.0 111.044701 124.0 111.081299 102.0 113.024498 63.0 113.060997 68.0 115.039703 204.0 115.076202 91.0 119.086502 54.0 121.065903 59.0 123.044502 79.0 125.061096 143.0 127.076599 78.0 128.996307 32.0 129.056 55.0 135.081802 35.0 137.061401 69.0 137.096497 475.0 139.075699 85.0 141.055298 96.0 146.961197 244.0 155.107498 34.0 163.077499 81.0 174.956299 238.0 175.097 356.0 181.088196 223.0 199.098404 402.0 225.075897 148.0 243.088303 999.0 243.124207 384.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352749 PEPMASS=542.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 363.1297 Da; putative annotation: N/A; putative formula: C15H29N3O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352749 SCANS=31210 59.0126 427.0 68.996902 189.0 69.033302 371.0 71.012604 668.0 72.991798 152.0 89.023102 899.0 90.026398 161.0 91.027496 154.0 95.049004 999.0 96.052399 337.0 101.023201 867.0 102.026604 256.0 103.027496 138.0 111.007599 615.0 112.010803 201.0 113.011803 126.0 113.023102 340.0 119.033897 268.0 121.028503 621.0 122.0317 313.0 123.043999 154.0 127.039001 231.0 139.002808 408.0 139.038895 442.0 140.005905 192.0 140.042297 219.0 141.007294 126.0 149.023407 464.0 150.026703 252.0 151.0289 152.0 165.054703 163.0 179.055405 168.0 223.060303 236.0 224.064194 151.0 225.064606 130.0 275.092804 311.0 276.059906 161.0 276.096313 378.0 277.062286 171.0 277.098206 399.0 278.101501 125.0 307.082703 312.0 308.08609 370.0 309.088104 415.0 310.091797 183.0 378.125793 137.0 379.129913 270.0 380.133087 122.0 541.182617 417.0 542.185181 472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352750 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352750 SCANS=31211 53.050701 80.0 57.0336 115.0 59.012901 450.0 71.0131 91.0 72.991997 375.0 73.028603 161.0 75.007896 240.0 83.049103 84.0 85.028297 166.0 87.007896 200.0 87.0439 104.0 89.023499 687.0 93.034599 87.0 95.049103 126.0 97.028397 138.0 99.044403 105.0 101.023399 232.0 109.028801 205.0 111.044296 167.0 113.023903 179.0 113.060097 117.0 123.044197 114.0 125.060204 175.0 126.0317 106.0 129.866501 277.0 131.034103 139.0 141.055099 183.0 150.054199 89.0 161.211594 79.0 161.856705 123.0 174.941498 87.0 225.639206 103.0 249.511093 88.0 273.096497 112.0 282.374908 86.0 291.071686 125.0 291.106903 999.0 291.144409 262.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352751 PEPMASS=483.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 308.3079 Da; putative annotation: N/A; putative formula: C21H40O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097166_n:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352751 SCANS=31212 57.0331 32.0 59.012402 227.0 71.012299 101.0 73.027901 43.0 75.007301 126.0 83.048599 49.0 85.023499 38.0 85.028099 348.0 87.007401 69.0 89.023003 46.0 95.012398 135.0 99.007401 189.0 103.001999 53.0 111.079903 47.0 113.023102 703.0 113.095802 37.0 115.002296 53.0 115.074997 40.0 117.018097 88.0 121.028198 96.0 125.095703 132.0 127.074898 50.0 129.017593 51.0 152.995697 34.0 157.086105 44.0 171.102097 93.0 175.024307 113.0 185.117096 50.0 187.096695 139.0 197.118195 45.0 202.093307 36.0 209.117798 999.0 211.133499 130.0 224.052994 42.0 227.128494 266.0 255.196503 518.0 259.891113 32.0 279.004211 40.0 292.204987 210.0 293.212585 411.0 293.517792 36.0 307.227295 223.0 309.206787 31.0 319.018311 47.0 327.217987 37.0 333.212799 31.0 347.182587 35.0 465.322296 94.0 483.253906 61.0 483.339111 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352752 PEPMASS=335.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 124.0429 Da; putative annotation: N/A; putative formula: C9H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352752 SCANS=31213 57.033501 117.0 59.013 263.0 69.0336 72.0 71.012802 137.0 72.992104 180.0 73.028603 269.0 75.007797 206.0 81.033401 60.0 83.049202 72.0 85.028503 168.0 87.007698 111.0 87.044098 65.0 89.023201 97.0 95.0495 76.0 97.028503 92.0 99.0438 125.0 101.0233 138.0 107.049202 71.0 110.023697 105.0 111.044502 72.0 115.0392 114.0 122.059998 69.0 125.059601 139.0 127.039597 60.0 136.075302 61.0 137.059998 81.0 138.055206 71.0 141.055206 71.0 143.070099 104.0 149.059799 90.0 165.091797 61.0 183.101196 97.0 194.045395 58.0 204.102798 76.0 220.401505 205.0 229.123199 61.0 247.143997 60.0 259.108398 73.0 273.124512 148.0 274.110901 54.0 289.12149 76.0 291.097504 74.0 291.133698 296.0 299.114197 114.0 299.149994 60.0 303.100586 82.0 317.117889 165.0 335.07959 91.0 335.127106 999.0 335.171112 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352753 PEPMASS=205.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 10.0565 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P28_NEG:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352753 SCANS=31214 55.5215 45.0 57.033298 127.0 59.0126 689.0 63.924599 41.0 66.992897 49.0 70.172699 153.0 71.012604 127.0 71.048897 169.0 72.166901 50.0 72.991798 758.0 73.028198 578.0 75.0075 661.0 79.955902 95.0 83.049004 141.0 83.363503 44.0 83.9496 50.0 85.064598 69.0 87.0439 118.0 96.778999 72.0 97.027603 98.0 97.065102 52.0 99.0802 74.0 101.059601 82.0 106.028603 53.0 111.043999 71.0 117.032799 85.0 121.028503 57.0 127.075401 68.0 129.054398 241.0 133.028107 65.0 145.085693 329.0 159.101501 70.0 161.023895 92.0 161.058899 77.0 162.018097 101.0 173.0448 94.0 173.081696 67.0 177.030502 60.0 187.097198 123.0 205.013306 58.0 205.056 44.0 205.074005 831.0 205.107498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352754 PEPMASS=236.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 26.8766 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_15:scan:21121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352754 SCANS=31215 153.022705 542.0 159.8974 471.0 160.889603 689.0 160.895599 218.0 160.899597 640.0 160.901596 837.0 161.196106 288.0 161.254593 77.0 161.896896 999.0 186.603104 77.0 210.083893 70.0 217.926605 373.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352755 PEPMASS=771.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 268.0656 Da; putative annotation: N/A; putative formula: C9H21N2O-1PS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:4763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352755 SCANS=31216 78.958199 75.0 143.033997 75.0 149.042404 88.0 161.041 999.0 178.508301 75.0 179.057007 263.0 179.973999 75.0 214.046097 884.0 215.147507 75.0 263.072601 176.0 281.089111 176.0 323.109497 88.0 340.041504 88.0 341.107513 550.0 362.948303 75.0 365.0047 75.0 400.054993 75.0 503.168091 75.0 556.183105 88.0 605.193176 75.0 623.203003 75.0 651.134094 75.0 662.949829 75.0 683.217773 176.0 770.96637 88.0 771.302002 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352756 PEPMASS=225.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 46.0566 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352756 SCANS=31217 71.014 803.0 72.017303 13.0 72.993301 71.0 73.029701 11.0 83.014198 18.0 85.0299 77.0 87.009201 49.0 89.025002 999.0 90.028503 12.0 95.014503 41.0 97.066704 13.0 101.025299 342.0 110.0625 28.0 113.025703 271.0 119.035797 172.0 125.024902 12.0 131.035202 36.0 143.034607 70.0 149.044693 26.0 161.044403 39.0 163.111801 36.0 164.995605 14.0 165.126694 28.0 179.054306 182.0 181.121506 358.0 209.118103 19.0 225.112305 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352757 PEPMASS=595.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 434.1951 Da; putative annotation: N/A; putative formula: C24H34O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:3796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352757 SCANS=31218 55.017799 146.0 57.033699 106.0 59.012699 227.0 71.012901 197.0 72.992302 190.0 73.028503 999.0 78.957901 186.0 79.956497 431.0 80.964302 771.0 81.033699 119.0 85.028503 206.0 87.0075 262.0 95.049202 138.0 97.028198 177.0 99.007896 198.0 99.044197 163.0 101.0233 197.0 109.028503 242.0 111.007797 182.0 111.044403 178.0 113.023598 225.0 113.060097 177.0 115.919601 104.0 116.927399 239.0 121.064903 115.0 123.044098 227.0 125.023499 168.0 125.059898 133.0 126.903801 179.0 129.018005 119.0 133.064697 129.0 135.080307 125.0 139.039001 170.0 139.075607 150.0 143.034897 124.0 147.044403 107.0 147.080795 122.0 149.060196 118.0 153.055099 142.0 161.059296 109.0 163.074493 108.0 165.054993 133.0 167.070099 120.0 189.128296 113.0 191.070297 107.0 217.121704 106.0 219.6763 576.0 235.094803 134.0 303.158508 108.0 595.249817 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352758 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 248.1055 Da; putative annotation: N/A; putative formula: C7H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352758 SCANS=31219 57.0336 154.0 59.012798 310.0 71.012703 134.0 72.991997 375.0 73.028603 263.0 75.007797 134.0 81.033302 86.0 83.049301 121.0 85.028503 170.0 87.0075 237.0 95.0494 84.0 97.028397 210.0 99.007896 171.0 99.044296 136.0 101.023399 106.0 107.049202 124.0 109.028297 124.0 111.007797 79.0 111.044197 137.0 113.023499 115.0 115.0392 90.0 123.044502 166.0 124.039703 93.0 125.023804 118.0 125.059799 79.0 139.039398 88.0 147.080597 104.0 149.059601 113.0 151.076096 82.0 161.060196 109.0 161.096603 90.0 163.0755 125.0 189.091797 125.0 191.070908 134.0 201.0914 115.0 217.086594 117.0 217.123596 119.0 220.625397 316.0 243.103607 86.0 243.139008 103.0 245.117798 93.0 247.097702 81.0 257.117798 80.0 287.128204 86.0 305.103302 79.0 305.141205 87.0 349.134094 118.0 363.146088 96.0 407.140106 151.0 425.144714 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352759 PEPMASS=729.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 568.3634 Da; putative annotation: N/A; putative formula: C33H52N4S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352759 SCANS=31220 59.012901 139.0 63.019199 11.0 65.269997 12.0 71.012901 88.0 73.028603 39.0 75.686699 13.0 77.682098 12.0 85.028603 76.0 87.007896 49.0 87.044197 999.0 89.023598 45.0 89.686302 13.0 95.0131 20.0 95.051598 13.0 95.554298 13.0 97.028702 20.0 99.007896 18.0 101.023598 117.0 103.039497 17.0 105.9562 12.0 106.406197 13.0 109.029099 18.0 111.334099 12.0 113.023598 61.0 124.016403 12.0 125.023499 15.0 127.039597 30.0 137.739105 11.0 143.034698 33.0 161.044296 63.0 163.060501 18.0 214.046799 14.0 218.632294 20.0 271.526093 12.0 279.233307 48.0 280.236786 29.0 303.506409 19.0 423.942596 15.0 459.676086 13.0 467.30069 118.0 595.348511 70.0 683.401917 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352760 PEPMASS=857.616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.5595 Da; putative annotation: N/A; putative formula: C32H77N10O-1P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:6829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352760 SCANS=31221 78.958199 190.0 85.028702 75.0 87.008003 55.0 88.6278 44.0 89.023598 999.0 90.026802 76.0 95.0131 44.0 101.023598 900.0 102.026604 72.0 103.6036 34.0 106.3787 34.0 113.023697 449.0 114.027199 48.0 119.034203 279.0 131.034302 43.0 143.034103 100.0 161.044601 86.0 168.042694 635.0 179.055206 40.0 212.287003 314.0 227.054901 34.0 229.114197 34.0 305.048096 76.0 309.281097 50.0 316.455688 52.0 365.344513 40.0 431.280914 38.0 494.11731 38.0 632.602783 82.0 648.617981 69.0 649.629578 216.0 797.652588 700.0 853.794312 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352761 PEPMASS=589.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 396.34 Da; putative annotation: N/A; putative formula: C21H44N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098435_n:scan:2677 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352761 SCANS=31222 53.318901 39.0 56.509499 47.0 58.273602 45.0 59.012299 112.0 62.728199 49.0 66.6903 41.0 67.258499 44.0 71.0121 93.0 72.991501 391.0 75.007004 132.0 78.364403 53.0 78.933701 59.0 85.027901 204.0 87.006798 61.0 95.012199 70.0 99.007401 98.0 100.047096 60.0 105.017799 999.0 112.851303 58.0 112.9842 490.0 113.022903 334.0 115.002296 63.0 117.0187 46.0 122.387604 70.0 129.018402 53.0 149.059402 280.0 161.008408 71.0 203.227203 58.0 248.959595 80.0 262.975098 53.0 277.21759 151.0 293.213287 54.0 311.222412 135.0 324.053009 57.0 413.344391 69.0 471.920013 54.0 498.415314 59.0 589.375671 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352762 PEPMASS=740.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 564.9752 Da; putative annotation: N/A; putative formula: C30H15NOS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDIA1_HILICneg:scan:4686 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352762 SCANS=31223 71.012497 616.0 72.991699 323.0 75.007301 446.0 85.028099 848.0 87.007401 270.0 89.022903 160.0 92.994301 160.0 95.012497 196.0 99.007599 240.0 108.989403 172.0 113.023102 999.0 121.998199 163.0 122.059502 125.0 141.015396 106.0 151.038605 108.0 154.994202 167.0 165.005096 288.0 175.023697 168.0 178.991806 105.0 183.015793 150.0 192.989594 110.0 216.988693 113.0 219.0634 132.0 254.906296 299.0 266.985809 132.0 274.88089 165.0 294.8992 126.0 302.982391 107.0 314.873413 291.0 321.206787 137.0 326.983612 118.0 336.855011 152.0 349.054688 149.0 349.201813 227.0 392.850311 295.0 412.824585 149.0 414.831787 328.0 415.83371 112.0 434.806305 483.0 435.806213 114.0 436.805115 137.0 452.818115 137.0 474.8013 137.0 512.783691 297.0 534.765686 203.0 539.247986 148.0 541.267517 221.0 572.752014 175.0 613.358215 440.0 614.361877 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352763 PEPMASS=404.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MELIBIOSE (delta mass: 62.9877 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_61_11:scan:8693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352763 SCANS=31224 50.040298 79.0 55.695499 76.0 59.012501 149.0 61.987099 119.0 62.090099 91.0 64.339699 98.0 67.193001 758.0 67.565002 88.0 68.575798 101.0 70.384804 85.0 86.145401 86.0 88.9076 82.0 89.023201 561.0 100.039299 161.0 104.088997 93.0 119.033997 208.0 124.657898 88.0 128.0345 999.0 142.050003 91.0 154.275497 91.0 156.674606 94.0 162.838501 112.0 170.046097 126.0 179.055603 624.0 183.724899 124.0 188.055695 138.0 198.583298 88.0 199.047302 98.0 216.124405 90.0 221.066605 160.0 258.435699 103.0 279.22641 93.0 321.553589 114.0 354.06781 102.0 387.912201 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352764 PEPMASS=292.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Indoleacetonitrile (delta mass: 137.0833 Da; putative annotation: N/A; putative formula: C8H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B1:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352764 SCANS=31225 59.014301 64.0 80.965797 75.0 86.025803 50.0 94.030098 54.0 96.045898 89.0 97.741402 45.0 98.026001 51.0 108.046501 60.0 110.025497 75.0 110.061798 48.0 111.0467 42.0 112.0411 83.0 122.062302 58.0 124.041199 60.0 136.077301 55.0 138.056702 122.0 143.087997 50.0 148.077606 59.0 150.056595 52.0 160.077698 79.0 161.0616 61.0 161.098007 85.0 162.057495 55.0 162.093704 69.0 174.893906 44.0 176.0728 81.0 176.109695 89.0 177.092407 47.0 186.093903 111.0 202.090103 47.0 204.067703 70.0 204.082001 64.0 204.103607 449.0 204.141693 66.0 205.102203 42.0 206.083206 53.0 230.084793 125.0 230.119797 106.0 248.060898 99.0 248.096405 437.0 248.133194 146.0 249.125793 65.0 273.815613 48.0 274.117004 56.0 292.050812 76.0 292.087585 999.0 292.125488 786.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352765 PEPMASS=785.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 119.9482 Da; putative annotation: N/A; putative formula: C6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096937_n:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352765 SCANS=31226 59.012299 153.0 59.015099 51.0 71.012299 124.0 82.839104 58.0 82.9617 53.0 83.5952 55.0 89.023102 166.0 92.926697 273.0 94.923698 147.0 96.958801 999.0 101.022903 119.0 113.023003 155.0 114.072701 55.0 118.940498 57.0 119.032997 72.0 161.044403 65.0 167.020096 158.0 179.054993 161.0 190.962494 141.0 221.066605 106.0 222.848495 61.0 238.899399 73.0 253.016907 64.0 318.644012 61.0 383.120392 172.0 585.402527 70.0 645.618896 69.0 727.932312 81.0 775.980713 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352766 PEPMASS=882.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.1725 Da; putative annotation: N/A; putative formula: C36H33NO12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SPC-WM_n:scan:6956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352766 SCANS=31227 81.041603 41.0 82.064003 40.0 85.028198 89.0 86.104897 41.0 87.008003 41.0 89.023598 999.0 89.0298 28.0 95.0131 65.0 101.023598 903.0 113.023598 451.0 116.860298 41.0 119.033997 205.0 131.034195 60.0 143.034698 74.0 161.045105 122.0 305.039795 153.0 393.373688 70.0 418.40271 61.0 498.566589 45.0 596.496521 46.0 674.640686 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352767 PEPMASS=884.781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.7244 Da; putative annotation: N/A; putative formula: C49H91N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SFG-WM_n:scan:6960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352767 SCANS=31228 80.058098 44.0 82.527397 48.0 83.0131 55.0 85.028297 71.0 87.008102 52.0 89.017097 46.0 89.023499 999.0 90.026604 108.0 95.012604 47.0 97.771797 49.0 101.023399 892.0 102.026497 108.0 103.027901 57.0 113.023499 394.0 114.026299 94.0 119.033699 242.0 131.033997 64.0 140.413498 54.0 143.033997 72.0 161.044006 97.0 212.381393 248.0 212.406998 136.0 305.027008 71.0 419.410187 64.0 420.413086 61.0 436.485901 51.0 495.341705 51.0 574.606384 47.0 615.122925 54.0 676.64502 107.0 691.309875 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352768 PEPMASS=294.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Isopropyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-1_neg:scan:2404 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352768 SCANS=31229 171.508194 50.0 207.052399 221.0 208.059097 999.0 232.0952 176.0 250.069901 243.0 276.053802 64.0 294.105804 198.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352769 PEPMASS=477.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 296.2504 Da; putative annotation: N/A; putative formula: C22H32) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:3822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352769 SCANS=31230 55.0182 25.0 57.033901 24.0 58.005402 22.0 59.013199 265.0 69.034103 25.0 71.013298 667.0 71.049698 170.0 73.028999 999.0 74.032402 21.0 78.958603 118.0 79.054901 20.0 83.049896 31.0 85.029297 54.0 87.0084 17.0 92.0411 40.0 97.029503 17.0 101.021797 314.0 107.0448 57.0 109.0205 19.0 109.057503 287.0 111.036797 37.0 121.050201 21.0 123.065598 19.0 125.009399 21.0 137.046402 42.0 139.0625 30.0 139.997696 31.0 145.052307 23.0 149.047607 19.0 163.063705 53.0 196.029602 40.0 259.134796 20.0 273.22229 24.0 279.232788 105.0 280.235291 43.0 281.248596 255.0 289.217194 42.0 291.232697 128.0 292.237 17.0 307.227203 49.0 309.244812 19.0 319.264496 85.0 349.238708 26.0 361.274902 79.0 385.275391 27.0 399.290009 351.0 400.2948 71.0 423.289612 18.0 459.31189 39.0 477.321289 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352770 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 204.0427 Da; putative annotation: N/A; putative formula: C6H5N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352770 SCANS=31231 57.0336 155.0 59.012798 268.0 71.012703 232.0 72.991997 243.0 73.028503 156.0 75.007698 184.0 81.033501 193.0 83.012901 92.0 83.049202 116.0 84.696098 83.0 85.028603 296.0 86.024101 77.0 87.007797 246.0 89.023399 144.0 93.033302 78.0 97.028099 134.0 99.0075 95.0 99.044098 167.0 101.023201 175.0 107.049301 74.0 109.028503 74.0 112.984596 86.0 113.023201 203.0 115.038803 108.0 123.044502 105.0 124.0392 95.0 125.060204 84.0 135.044205 92.0 137.060196 78.0 141.054199 87.0 161.059906 105.0 163.060303 87.0 175.074997 94.0 177.055603 70.0 177.0746 79.0 177.0914 91.0 179.084198 74.0 189.039505 103.0 199.112198 104.0 205.085693 85.0 215.1073 72.0 217.123093 191.0 221.472107 195.0 261.11731 96.0 279.092896 79.0 305.107605 172.0 313.127289 93.0 323.116394 260.0 349.109406 106.0 367.102112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352771 PEPMASS=656.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 315.1015 Da; putative annotation: N/A; putative formula: C12H13N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352771 SCANS=31232 59.014099 81.0 89.026299 266.0 101.0252 71.0 113.026703 131.0 119.035301 154.0 179.054092 212.0 221.064407 314.0 251.085098 112.0 341.101715 130.0 383.114014 69.0 434.141907 147.0 515.163513 999.0 545.144104 82.0 545.168701 164.0 545.191589 164.0 596.185913 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352772 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 14.051 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P23_NEG:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352772 SCANS=31233 55.232101 90.0 57.033199 130.0 58.9575 128.0 59.012402 417.0 60.5163 110.0 67.5438 101.0 69.033203 135.0 69.858498 239.0 69.862503 227.0 70.209999 94.0 71.012398 457.0 72.991699 146.0 73.027901 121.0 75.007401 229.0 76.628799 98.0 77.584503 111.0 80.963799 312.0 83.048798 148.0 85.028198 767.0 87.0075 509.0 87.0438 346.0 87.446701 108.0 87.923798 253.0 89.023003 637.0 93.033302 142.0 96.781197 149.0 97.064598 110.0 101.059196 125.0 102.947197 690.0 111.007004 664.0 112.950798 114.0 115.038803 121.0 119.049004 137.0 123.944702 133.0 147.042801 144.0 147.065201 139.0 148.075195 151.0 159.028198 129.0 160.549896 98.0 191.037003 149.0 191.054703 783.0 191.092407 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352773 PEPMASS=792.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-ClPFPECA-0-2 (delta mass: 165.9836 Da; putative annotation: N/A; putative formula: C6H2N2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087690:DOM_Interlab-LC-MS_Lab20_A5M_Neg_MS2_rep2:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352773 SCANS=31234 164.985107 138.0 173.410294 347.0 173.419998 255.0 184.983704 211.0 200.954102 813.0 225.007004 791.0 248.960297 164.0 316.94751 161.0 366.939209 999.0 384.933502 129.0 532.9245 752.0 537.272583 515.0 698.908508 267.0 792.499573 140.0 792.932983 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352774 PEPMASS=443.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 151.0245 Da; putative annotation: N/A; putative formula: C3HN7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352774 SCANS=31235 56.499298 13.0 61.784801 14.0 71.937798 14.0 72.963203 13.0 83.013802 54.0 89.0243 999.0 89.028702 11.0 128.035095 400.0 138.222107 16.0 140.035294 58.0 142.050903 268.0 202.072495 58.0 209.055099 44.0 240.048798 552.0 292.104004 59.0 432.037109 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352775 PEPMASS=365.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_046:scan:3656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352775 SCANS=31236 57.033401 641.0 59.012699 999.0 71.012901 172.0 71.049301 256.0 71.210999 120.0 72.992104 189.0 73.028198 367.0 75.008003 131.0 83.049103 168.0 85.028099 295.0 87.008102 324.0 95.048698 151.0 97.028099 164.0 97.065102 220.0 97.467499 130.0 99.043297 210.0 109.064903 186.0 111.043602 214.0 113.022903 155.0 121.065498 212.0 123.080399 125.0 125.058998 183.0 125.096397 159.0 135.0811 188.0 139.074905 198.0 147.079407 160.0 149.094498 147.0 151.113602 130.0 165.089905 221.0 175.110306 127.0 177.126404 184.0 201.128296 142.0 205.160599 161.0 215.139694 156.0 233.190598 296.0 259.165985 234.0 277.175598 244.0 281.127899 163.0 303.196014 188.0 321.188507 270.0 365.181885 447.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352776 PEPMASS=227.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LYXOSE (delta mass: 78.0464 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352776 SCANS=31237 55.0177 58.0 57.033298 75.0 59.0126 999.0 69.033203 69.0 71.012398 60.0 71.048698 64.0 73.028198 69.0 79.9561 49.0 83.049004 153.0 85.028297 44.0 87.043701 68.0 95.012703 46.0 95.049004 74.0 97.028397 69.0 97.064499 53.0 98.954597 65.0 100.093201 43.0 109.028397 71.0 109.0644 102.0 111.043297 49.0 111.0802 76.0 113.022797 51.0 114.054802 104.0 121.027397 51.0 121.064796 103.0 122.036499 57.0 123.080002 88.0 125.059402 66.0 135.0802 139.0 136.051804 59.0 137.059906 74.0 139.038406 93.0 139.075394 236.0 139.111404 204.0 147.080002 95.0 152.0466 102.0 153.053802 64.0 153.090698 58.0 164.047501 44.0 165.090897 909.0 167.070007 150.0 179.033798 66.0 179.1082 43.0 183.064301 47.0 183.100098 427.0 183.113495 112.0 209.080994 145.0 227.057693 91.0 227.0905 875.0 227.127502 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352777 PEPMASS=229.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 54.0466 Da; putative annotation: N/A; putative formula: C4H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352777 SCANS=31238 57.033298 90.0 59.0126 392.0 67.017601 87.0 69.033401 256.0 70.740799 50.0 71.012604 70.0 71.048897 81.0 73.028198 96.0 79.017502 72.0 79.9561 57.0 81.033203 61.0 83.049004 106.0 85.028198 102.0 91.039001 49.0 93.033302 59.0 95.049202 102.0 97.028198 143.0 97.064598 181.0 99.043999 118.0 105.069504 56.0 107.049004 82.0 109.064598 928.0 111.0075 327.0 111.0439 94.0 111.080399 220.0 121.064598 42.0 123.0438 90.0 123.0802 410.0 125.059196 76.0 129.054596 53.0 137.059799 87.0 139.075195 87.0 141.017807 133.0 141.090897 227.0 153.054398 501.0 155.070297 72.0 167.070404 320.0 167.107498 69.0 185.008499 65.0 185.081207 443.0 185.117599 107.0 197.044296 57.0 199.060806 46.0 201.076202 39.0 211.061096 111.0 211.097794 86.0 229.026398 200.0 229.048492 62.0 229.071701 999.0 229.1073 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352778 PEPMASS=341.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLITOL (delta mass: 190.1214 Da; putative annotation: N/A; putative formula: C10H14N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4512 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352778 SCANS=31239 52.190899 14.0 57.3503 16.0 59.009399 28.0 59.012798 857.0 71.013 70.0 72.991997 17.0 74.023499 15.0 75.008102 16.0 83.730904 16.0 87.674004 18.0 89.016998 26.0 89.018303 16.0 89.023499 999.0 89.0299 41.0 90.731201 15.0 96.008102 23.0 101.023804 53.0 110.023697 28.0 113.023598 36.0 114.055 229.0 115.003098 39.0 115.0868 103.0 119.034599 28.0 128.034698 66.0 133.050095 57.0 161.045197 42.0 171.0784 18.0 179.890793 19.0 187.109894 24.0 207.923401 22.0 212.056595 43.0 221.704697 21.0 225.051804 15.0 226.119797 155.0 233.315308 17.0 235.082397 216.0 253.093201 188.0 295.104797 33.0 297.193115 133.0 313.191193 17.0 341.096588 49.0 341.137299 51.0 341.184204 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352779 PEPMASS=505.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 164.085 Da; putative annotation: N/A; putative formula: C10H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:F7_Hand_swab_pre_Cucumber:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352779 SCANS=31240 53.324699 61.0 54.614899 62.0 57.033798 58.0 59.013302 734.0 64.363602 62.0 68.994904 327.0 71.0131 953.0 80.807198 60.0 89.0242 999.0 89.620697 67.0 97.029404 135.0 99.008301 96.0 99.0448 74.0 101.0243 278.0 109.029404 81.0 109.331299 78.0 112.985802 541.0 113.024597 119.0 125.0242 602.0 131.035095 87.0 133.172302 72.0 143.035095 113.0 145.425598 69.0 151.040802 73.0 165.093002 160.0 181.085999 107.0 224.463196 75.0 233.066605 465.0 293.090088 998.0 343.079803 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352780 PEPMASS=595.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 108.0376 Da; putative annotation: N/A; putative formula: C10H4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_8:scan:3290 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352780 SCANS=31241 55.017799 128.0 59.012798 342.0 71.012604 96.0 72.991898 230.0 73.028503 999.0 75.007599 204.0 78.957901 250.0 79.956299 346.0 80.964104 651.0 81.033302 134.0 82.959999 90.0 85.028503 161.0 87.007698 122.0 87.044403 104.0 93.033096 100.0 95.049202 96.0 97.028297 210.0 97.0644 111.0 99.007896 297.0 99.043701 168.0 101.023399 163.0 107.049004 139.0 111.007599 227.0 111.044098 160.0 113.023201 216.0 113.0597 120.0 116.927498 261.0 121.064697 157.0 123.043999 136.0 125.023102 174.0 135.0439 125.0 139.0392 178.0 139.075394 126.0 147.080399 139.0 149.061096 131.0 151.074997 139.0 153.054596 141.0 161.059494 129.0 165.054794 139.0 165.091293 91.0 167.070908 93.0 177.054993 94.0 205.086395 144.0 218.5513 296.0 218.578995 349.0 271.135193 95.0 297.11261 98.0 303.153412 126.0 487.163513 95.0 595.232178 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352781 PEPMASS=281.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 117.0171 Da; putative annotation: N/A; putative formula: C2H3N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352781 SCANS=31242 65.014099 19.0 92.0252 183.0 92.783501 11.0 108.020302 58.0 116.928001 25.0 122.022301 11.0 126.030701 166.0 134.022995 59.0 135.031006 999.0 135.041199 13.0 135.048203 16.0 135.062698 13.0 147.030701 20.0 201.041595 16.0 216.483505 21.0 216.507904 26.0 255.672195 12.0 281.088806 752.0 281.248413 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352782 PEPMASS=688.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 495.4685 Da; putative annotation: N/A; putative formula: C30H62N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352782 SCANS=31243 50.688499 43.0 56.688599 40.0 57.0336 50.0 58.028999 46.0 59.012798 335.0 61.987301 84.0 62.450901 43.0 65.824501 47.0 67.718697 61.0 70.689102 43.0 71.012802 731.0 72.992104 117.0 73.614502 46.0 73.778297 45.0 75.007698 224.0 80.487801 40.0 80.634499 41.0 84.369698 47.0 85.028503 492.0 87.007599 290.0 89.023399 188.0 90.807899 46.0 91.935699 51.0 92.926903 46.0 95.012604 40.0 99.007698 86.0 101.023201 44.0 102.955902 54.0 112.984703 158.0 113.023499 999.0 115.002998 47.0 130.378799 52.0 175.024094 65.0 193.035095 66.0 209.901001 114.0 268.1073 45.0 303.502289 58.0 596.185425 43.0 688.502686 366.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352783 PEPMASS=436.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 177.0809 Da; putative annotation: N/A; putative formula: C9H12N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_C_Nov_m34:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352783 SCANS=31244 70.024498 20.0 71.008202 25.0 74.019699 114.0 78.954803 999.0 79.953003 161.0 80.961601 66.0 85.026199 319.0 87.006104 72.0 88.037598 60.0 89.022003 19.0 96.959396 193.0 96.968697 577.0 98.060204 33.0 99.055603 74.0 110.9842 174.0 111.019402 143.0 115.003098 19.0 124.0065 404.0 125.034897 22.0 126.002602 22.0 127.050697 24.0 128.034393 233.0 129.0186 365.0 133.013397 22.0 134.046097 25.0 135.030594 210.0 141.065399 19.0 143.045502 262.0 145.060593 21.0 146.045303 63.0 151.025208 62.0 153.065796 24.0 160.0065 56.0 163.0065 193.0 164.071503 19.0 167.020996 19.0 170.044998 21.0 179.045303 30.0 180.066299 33.0 211.002502 21.0 241.011307 64.0 254.077896 82.0 259.023193 29.0 267.073212 169.0 272.089294 117.0 273.037415 177.0 306.076813 325.0 337.044006 97.0 435.064606 19.0 436.1026 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352784 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 36.0203 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_21:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352784 SCANS=31245 71.011497 14.0 72.990601 17.0 79.052696 29.0 91.053101 12.0 93.032303 16.0 105.069702 37.0 107.048698 58.0 108.019501 11.0 109.028099 68.0 115.053101 14.0 118.040199 24.0 121.027702 16.0 121.0644 34.0 123.0438 38.0 123.0793 11.0 124.015297 89.0 125.022003 21.0 125.059402 34.0 126.977699 12.0 130.990494 17.0 131.048203 17.0 133.064606 106.0 134.0354 21.0 135.0439 60.0 136.014694 11.0 137.023193 68.0 137.058701 24.0 138.028503 11.0 139.074707 22.0 149.059601 504.0 150.913803 24.0 151.039001 117.0 152.009995 44.0 159.031296 11.0 159.044006 186.0 161.010803 12.0 161.023407 196.0 162.031204 321.0 165.054703 93.0 166.026001 49.0 166.0625 79.0 167.033798 29.0 167.070297 597.0 177.054703 999.0 178.057907 14.0 180.039001 11.0 193.049896 24.0 194.052597 39.0 195.029297 26.0 195.065598 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352785 PEPMASS=754.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 561.5121 Da; putative annotation: N/A; putative formula: C36H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352785 SCANS=31246 58.999901 11.0 59.013901 108.0 71.013901 241.0 72.992996 48.0 75.008698 69.0 78.958702 14.0 83.838997 50.0 85.029602 224.0 87.008797 109.0 89.024399 58.0 95.014 15.0 99.008797 44.0 103.003403 14.0 113.024498 333.0 115.004303 12.0 117.019302 31.0 131.034607 14.0 154.027695 28.0 175.024796 37.0 193.035507 24.0 210.053604 15.0 223.206406 37.0 224.382706 12.0 251.202393 10.0 265.254791 13.0 279.233307 199.0 281.248688 591.0 281.278015 13.0 294.242096 17.0 308.295502 14.0 326.307312 15.0 381.876587 11.0 560.504883 44.0 578.515503 97.0 626.507874 11.0 736.543213 35.0 754.547485 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352786 PEPMASS=262.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Thr (delta mass: 57.016 Da; putative annotation: N/A; putative formula: C2H4NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0057_MX746106_negBA_74-074:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352786 SCANS=31247 58.027901 115.0 74.023903 155.0 83.022102 27.0 87.052597 463.0 113.035004 96.0 143.039902 234.0 144.074097 253.0 144.087799 36.0 188.056305 536.0 218.074097 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352787 PEPMASS=569.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 378.0962 Da; putative annotation: N/A; putative formula: C19H22O4S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352787 SCANS=31248 85.025703 96.0 85.026398 337.0 85.0271 664.0 85.027901 999.0 85.028603 951.0 85.029404 600.0 85.030098 277.0 85.030899 73.0 111.0056 83.0 111.006699 145.0 111.007797 177.0 111.009003 128.0 111.010101 69.0 129.013794 71.0 129.015198 250.0 129.016602 461.0 129.018005 641.0 129.019302 536.0 129.020706 319.0 129.022095 120.0 147.025208 96.0 147.026794 181.0 147.028503 258.0 147.030197 227.0 147.031906 137.0 147.0336 54.0 153.053406 89.0 153.055206 111.0 153.057007 60.0 173.005905 95.0 173.008102 130.0 173.0103 100.0 191.015106 94.0 191.017593 157.0 191.020096 165.0 191.022598 105.0 197.036102 59.0 197.038803 214.0 197.041397 428.0 197.044006 648.0 197.0466 623.0 197.049194 394.0 197.051895 181.0 265.065796 89.0 265.069885 145.0 265.074005 153.0 265.078094 103.0 327.067108 72.0 327.072693 84.0 327.078308 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352788 PEPMASS=1531.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1352.2696 Da; putative annotation: N/A; putative formula: C60H56N16O10S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352788 SCANS=31249 85.028603 109.0 89.023598 994.0 90.342697 119.0 101.0233 999.0 113.023399 402.0 119.034203 168.0 143.034302 180.0 161.043503 164.0 172.611694 133.0 224.755295 112.0 232.057693 119.0 305.016113 166.0 305.058685 427.0 481.747009 130.0 635.013672 181.0 713.331787 194.0 1102.640137 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352789 PEPMASS=627.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosamine (delta mass: 407.1475 Da; putative annotation: N/A; putative formula: C14H25N5O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352789 SCANS=31250 59.013302 403.0 70.799004 51.0 71.013397 251.0 82.587997 61.0 83.013397 71.0 89.0242 202.0 98.394997 57.0 101.024498 320.0 113.025002 131.0 115.039703 57.0 119.0355 148.0 138.0327 196.0 153.056 292.0 159.662292 59.0 182.022507 255.0 197.0457 999.0 202.065796 63.0 203.072205 61.0 267.088409 87.0 286.159088 62.0 373.1297 118.0 396.383911 70.0 404.148285 95.0 419.172913 188.0 535.264587 72.0 581.225281 430.0 592.029785 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352790 PEPMASS=487.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 200.0401 Da; putative annotation: N/A; putative formula: C3H4N8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G7_GG7_01_8442:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352790 SCANS=31251 199.0401 59.0 200.042496 121.0 201.049393 57.0 201.345001 14.0 211.057495 34.0 215.069199 18.0 228.0401 258.0 242.057404 26.0 243.065002 999.0 274.990814 20.0 282.950806 26.0 301.9953 44.0 322.996613 35.0 342.999695 75.0 361.009308 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352791 PEPMASS=421.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 80.0786 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_016:scan:3621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352791 SCANS=31252 57.034302 505.0 59.013401 999.0 71.013702 211.0 71.049599 270.0 72.992996 333.0 73.029198 437.0 79.0793 117.0 80.917099 185.0 83.050102 213.0 85.029602 218.0 85.066498 160.0 87.0084 310.0 87.044601 294.0 97.0298 123.0 97.065102 222.0 99.008202 135.0 99.045097 183.0 109.065903 150.0 111.0812 126.0 113.024101 259.0 116.927696 173.0 123.0812 217.0 125.0606 163.0 126.904701 161.0 139.077103 170.0 149.095596 153.0 151.111801 151.0 153.093399 203.0 161.0979 126.0 163.113007 169.0 167.305099 119.0 205.124603 155.0 217.162994 145.0 271.213715 127.0 377.202301 159.0 421.208801 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352792 PEPMASS=727.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 534.3201 Da; putative annotation: N/A; putative formula: C31H50O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352792 SCANS=31253 55.5103 91.0 56.3554 92.0 56.5284 93.0 57.0336 189.0 59.012798 314.0 69.033501 202.0 71.012901 352.0 71.049301 126.0 72.991997 325.0 73.028503 241.0 76.595596 96.0 83.049202 217.0 85.028503 432.0 87.007401 427.0 87.044098 265.0 97.028702 194.0 97.065102 153.0 97.503799 106.0 99.007698 999.0 99.044098 414.0 101.059097 88.0 111.044098 123.0 112.415298 96.0 112.984703 292.0 113.023399 373.0 121.027901 78.0 121.066597 131.0 123.007698 130.0 125.059502 122.0 141.0186 676.0 147.939301 93.0 149.095795 95.0 159.029099 185.0 163.039307 201.0 175.112305 115.0 221.850693 113.0 221.872192 212.0 267.157715 94.0 291.161285 99.0 303.272888 110.0 359.284485 90.0 505.319305 152.0 530.640076 116.0 549.306274 333.0 550.304871 133.0 551.325378 183.0 608.888123 115.0 691.325623 168.0 709.351196 119.0 711.364197 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352793 PEPMASS=297.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3,5-Trichlorophenol (delta mass: 102.0835 Da; putative annotation: N/A; putative formula: C9H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SFG-GM_n:scan:8453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352793 SCANS=31254 92.927002 26.0 114.8946 14.0 118.934097 18.0 176.905701 90.0 178.894501 47.0 194.916107 64.0 215.808701 42.0 218.952499 58.0 234.947601 17.0 236.963394 63.0 260.969086 29.0 261.000397 601.0 261.891693 23.0 276.995209 146.0 278.832397 15.0 279.010712 999.0 296.975708 250.0 297.151794 219.0 297.185913 170.0 297.242615 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352794 PEPMASS=571.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 410.1598 Da; putative annotation: Rosarin; putative formula: C20H26O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352794 SCANS=31255 50.424801 71.0 57.0284 79.0 59.012901 249.0 71.012703 141.0 71.049103 96.0 72.992104 223.0 73.028503 383.0 75.007896 173.0 83.012299 105.0 85.028503 142.0 87.007698 207.0 87.044502 104.0 95.049301 147.0 97.028397 197.0 99.0075 122.0 101.023598 144.0 111.007301 96.0 111.044502 150.0 113.0233 160.0 113.059601 90.0 115.038803 91.0 116.927696 149.0 119.048798 93.0 121.065002 86.0 123.044502 143.0 125.023903 89.0 126.904198 115.0 135.044205 88.0 137.060303 188.0 139.039307 185.0 139.074799 79.0 143.0345 100.0 149.060196 118.0 160.841705 212.0 161.060394 123.0 162.838593 122.0 165.0914 97.0 167.071899 87.0 169.050903 92.0 181.049805 110.0 218.314606 87.0 218.339798 999.0 233.118607 86.0 256.891602 87.0 303.153687 232.0 332.854309 103.0 571.188721 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352795 PEPMASS=476.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 43.9872 Da; putative annotation: N/A; putative formula: CO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_96_Top10_posneg:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352795 SCANS=31256 71.013298 133.0 71.013496 197.0 71.013802 183.0 71.014099 113.0 75.008003 213.0 75.008301 368.0 75.008598 486.0 75.008904 385.0 75.009201 224.0 85.028999 153.0 85.029297 242.0 85.029701 252.0 85.030098 166.0 87.008904 105.0 99.008698 123.0 99.009201 111.0 113.023102 138.0 113.023697 287.0 113.0242 448.0 113.024803 454.0 113.025398 295.0 113.025902 144.0 175.024902 102.0 227.068604 282.0 227.070206 486.0 227.071793 630.0 227.073502 489.0 227.075104 288.0 227.076706 100.0 285.131989 105.0 285.134308 212.0 285.136597 322.0 285.138885 308.0 285.141205 196.0 285.143402 92.0 300.15509 156.0 300.157593 325.0 300.160004 505.0 300.162506 511.0 300.165009 335.0 300.167389 168.0 414.191711 127.0 414.195709 119.0 476.179413 188.0 476.184387 494.0 476.189301 825.0 476.194214 999.0 476.199188 734.0 476.204102 414.0 476.209015 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352796 PEPMASS=651.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 490.2941 Da; putative annotation: N/A; putative formula: C29H46O2S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352796 SCANS=31257 50.848099 18.0 57.9744 66.0 59.012402 72.0 68.374199 72.0 71.012497 101.0 73.028099 45.0 85.028198 42.0 89.023102 60.0 101.0233 158.0 113.023201 86.0 119.033798 48.0 159.7836 21.0 161.044403 58.0 179.055801 23.0 241.159393 49.0 362.040985 20.0 366.12439 20.0 409.381592 22.0 443.279907 250.0 461.396912 20.0 587.323914 36.0 605.334106 999.0 651.339722 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352797 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_100:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352797 SCANS=31258 53.527901 124.0 57.0336 629.0 59.012901 746.0 69.033798 215.0 71.012604 190.0 71.049004 343.0 72.991997 340.0 73.028503 309.0 81.033096 170.0 83.012398 120.0 83.049103 215.0 85.028603 223.0 87.0075 276.0 87.044098 122.0 95.0495 248.0 97.028099 396.0 97.041397 117.0 97.064697 246.0 99.043701 181.0 101.023804 121.0 107.049103 180.0 107.086197 219.0 109.064598 344.0 111.043999 279.0 111.080399 179.0 113.058098 123.0 115.038399 139.0 123.043701 168.0 123.079903 771.0 125.022797 161.0 125.059601 393.0 125.095802 471.0 127.038399 212.0 133.064896 261.0 137.059204 222.0 139.076096 165.0 141.090302 167.0 151.074799 999.0 153.054398 287.0 167.069504 235.0 169.085693 694.0 169.115799 157.0 177.057007 144.0 195.064896 336.0 213.073807 250.0 213.115204 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352798 PEPMASS=621.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 472.3895 Da; putative annotation: N/A; putative formula: C27H48N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_CSHneg_Sa_11:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352798 SCANS=31259 71.012199 999.0 84.087799 141.0 89.022697 943.0 101.022499 694.0 101.029701 138.0 113.013199 166.0 113.0224 453.0 119.033302 241.0 120.883797 119.0 131.033203 158.0 179.054703 172.0 195.274002 152.0 203.904999 169.0 208.438995 140.0 215.849701 138.0 382.703491 152.0 546.133972 158.0 573.760315 151.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352799 PEPMASS=535.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 342.256 Da; putative annotation: N/A; putative formula: C23H34O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_W:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352799 SCANS=31260 59.013302 823.0 60.143101 85.0 71.013496 764.0 71.756599 81.0 73.029099 121.0 83.049797 94.0 85.028999 205.0 89.024498 108.0 101.0242 439.0 109.803398 78.0 113.024498 990.0 113.031097 85.0 113.060898 209.0 119.035301 155.0 127.076202 100.0 148.919098 137.0 283.243591 177.0 309.2229 132.0 323.238312 386.0 327.233795 999.0 341.250397 161.0 369.242706 225.0 374.987091 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352800 PEPMASS=523.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 360.1581 Da; putative annotation: N/A; putative formula: C21H28OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352800 SCANS=31261 57.033501 244.0 59.012901 431.0 68.994598 155.0 69.033302 149.0 71.012802 229.0 72.991997 220.0 73.028397 756.0 75.007698 129.0 83.012802 147.0 83.049103 136.0 85.028603 185.0 87.007896 334.0 87.044197 182.0 95.049301 207.0 97.028397 345.0 99.007698 175.0 99.044197 197.0 101.023804 223.0 109.064903 225.0 111.007698 130.0 111.0439 233.0 112.9851 134.0 113.023903 199.0 113.060097 149.0 116.927498 191.0 121.064697 188.0 123.0439 159.0 125.023804 187.0 127.039101 169.0 129.019394 122.0 135.080002 124.0 137.059906 317.0 139.039001 174.0 139.075104 219.0 141.055801 184.0 147.044098 129.0 153.054596 232.0 163.074997 155.0 167.069794 127.0 175.075699 190.0 189.091797 136.0 191.069305 126.0 217.086807 157.0 219.127502 999.0 303.130188 137.0 303.167999 149.0 359.146606 132.0 445.188385 216.0 477.21701 176.0 523.1922 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352801 PEPMASS=405.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 64.0594 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:8884 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352801 SCANS=31262 52.860699 94.0 59.013199 116.0 59.556099 84.0 71.013298 134.0 74.866302 83.0 78.170502 79.0 81.109001 103.0 83.8918 101.0 86.357101 103.0 96.333099 103.0 99.008499 105.0 107.712402 100.0 122.793297 96.0 146.013504 106.0 166.997894 110.0 169.014404 212.0 181.123001 120.0 183.1026 110.0 199.134201 343.0 207.102295 121.0 225.113297 422.0 243.123398 999.0 244.126999 146.0 265.877808 100.0 275.018402 117.0 323.104401 106.0 344.790192 134.0 349.038513 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352802 PEPMASS=660.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 467.4364 Da; putative annotation: N/A; putative formula: C30H53N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352802 SCANS=31263 54.804699 70.0 59.012798 428.0 68.129898 85.0 68.138496 100.0 68.243797 80.0 71.012802 689.0 71.077103 82.0 72.991997 143.0 74.206596 95.0 74.255997 92.0 75.007599 284.0 85.028397 512.0 85.539398 87.0 86.291397 72.0 87.007698 238.0 89.0233 194.0 91.943398 85.0 99.0075 94.0 108.016602 76.0 112.9151 86.0 113.011902 84.0 113.023499 999.0 117.343803 89.0 118.021103 89.0 125.095703 76.0 127.8629 89.0 132.399094 107.0 142.948898 92.0 157.456696 88.0 160.880402 83.0 163.6008 78.0 292.160706 83.0 406.546814 75.0 484.436707 138.0 503.839111 72.0 508.386505 92.0 606.019714 87.0 612.314026 82.0 660.470703 623.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352803 PEPMASS=387.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 58.99 Da; putative annotation: N/A; putative formula: CH2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_111NEG:scan:4372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352803 SCANS=31264 60.3596 151.0 62.610001 156.0 66.907898 137.0 69.287697 136.0 85.0298 320.0 87.495102 136.0 89.024902 149.0 93.414803 163.0 94.886497 133.0 95.014397 315.0 99.0093 161.0 113.0252 999.0 117.494598 152.0 135.313095 164.0 148.738495 163.0 148.760696 164.0 148.778198 130.0 148.785706 269.0 148.801895 311.0 148.809998 297.0 148.817505 150.0 166.999207 189.0 183.878006 138.0 192.049194 142.0 196.039307 585.0 211.063095 707.0 268.285095 134.0 315.42981 141.0 328.111389 170.0 341.111603 354.0 354.914307 150.0 368.957306 151.0 387.096191 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352804 PEPMASS=381.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352804 SCANS=31265 57.0336 157.0 58.005001 119.0 59.012901 502.0 69.033501 74.0 71.012802 278.0 72.992104 243.0 73.028603 456.0 75.007599 253.0 81.033501 94.0 83.012901 113.0 83.049103 85.0 85.028503 626.0 87.007896 218.0 89.023399 139.0 95.012802 168.0 97.028603 209.0 99.007599 127.0 99.044098 119.0 101.023499 202.0 103.0392 192.0 107.049004 55.0 109.028503 120.0 111.043999 79.0 112.015297 96.0 113.023102 288.0 114.032097 67.0 115.039299 99.0 122.0606 83.0 123.044701 108.0 124.039803 65.0 127.039299 264.0 129.018402 77.0 129.054794 187.0 138.054901 82.0 141.055099 77.0 143.034607 70.0 160.841507 161.0 177.077301 99.0 177.091797 57.0 191.0914 110.0 203.1082 74.0 220.749496 187.0 249.060699 66.0 303.156586 52.0 305.113495 58.0 319.126007 143.0 337.091888 64.0 337.133514 166.0 363.112488 102.0 381.125397 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352805 PEPMASS=474.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 92.0263 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:5814 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352805 SCANS=31266 57.0331 20.0 59.012501 112.0 71.012497 84.0 72.9916 33.0 75.007301 39.0 85.028 144.0 87.007202 36.0 95.012604 32.0 97.028099 52.0 99.007202 59.0 103.0019 15.0 104.8367 14.0 109.028099 63.0 113.023003 137.0 115.002502 28.0 117.017998 30.0 146.036301 52.0 159.044205 38.0 161.059601 22.0 172.051697 40.0 173.6409 21.0 185.059998 80.0 186.067505 22.0 213.054504 40.0 256.132202 15.0 298.144806 999.0 324.499695 15.0 474.176514 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352806 PEPMASS=700.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 507.4652 Da; putative annotation: N/A; putative formula: C32H61NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352806 SCANS=31267 59.013901 138.0 71.0093 22.0 71.013802 280.0 72.993202 49.0 75.008797 53.0 77.833801 59.0 85.029404 254.0 87.008797 97.0 89.0243 63.0 98.028198 16.0 99.008904 40.0 113.024498 387.0 115.003601 18.0 117.019096 28.0 125.412498 14.0 169.160294 15.0 175.025101 32.0 241.922607 16.0 243.311905 16.0 253.216095 36.0 287.099304 20.0 342.624115 14.0 358.165405 14.0 506.459106 38.0 524.466919 110.0 682.494507 42.0 700.500183 999.0 700.661316 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352807 PEPMASS=297.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 155.1562 Da; putative annotation: N/A; putative formula: C7H17N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_0HRS_A_LIPID_060_NEG_24April17_Polaroid_HSST-T3-A923:scan:19240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352807 SCANS=31268 123.9888 93.0 142.193802 76.0 152.970596 78.0 193.447601 61.0 195.219101 72.0 210.255493 119.0 213.160507 82.0 215.234406 194.0 225.230606 84.0 234.155304 181.0 237.280396 28.0 240.089706 172.0 253.155304 999.0 254.187302 330.0 257.001709 298.0 264.982086 56.0 268.039093 221.0 269.309906 407.0 270.155701 138.0 278.194092 88.0 279.09729 564.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352808 PEPMASS=794.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 615.5532 Da; putative annotation: N/A; putative formula: C32H65N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SPC-WM_n:scan:6050 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352808 SCANS=31269 83.012802 44.0 85.028603 131.0 87.008003 50.0 89.023598 999.0 90.160896 25.0 95.012703 45.0 101.023598 883.0 112.737602 25.0 113.015503 33.0 113.023598 407.0 119.033997 218.0 131.033798 52.0 136.313202 24.0 143.034195 51.0 153.611603 24.0 161.044403 69.0 194.936203 21.0 237.221497 23.0 258.9617 21.0 263.235809 40.0 281.247101 42.0 305.030487 90.0 331.264099 35.0 333.277496 25.0 351.32489 73.0 359.294586 88.0 360.298401 93.0 361.30011 57.0 376.357391 99.0 444.007904 23.0 528.940002 27.0 632.598389 123.0 657.894226 24.0 713.798828 25.0 789.862976 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352809 PEPMASS=724.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 545.4753 Da; putative annotation: N/A; putative formula: C27H55N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:436_SPC-WM_n:scan:4349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352809 SCANS=31270 78.958099 46.0 83.012802 51.0 85.028702 100.0 87.007896 53.0 89.017197 24.0 89.023598 999.0 89.029404 18.0 89.666496 14.0 95.013 58.0 95.481903 14.0 97.028397 12.0 99.008003 15.0 101.023499 952.0 101.034599 17.0 113.023499 488.0 113.030098 10.0 113.0326 16.0 117.731796 12.0 119.033997 230.0 125.023903 14.0 131.034103 52.0 136.286896 12.0 142.150406 15.0 143.034103 64.0 149.044006 24.0 152.995193 115.0 157.710403 12.0 161.044205 65.0 179.055496 21.0 194.140701 12.0 215.976501 34.0 221.214706 12.0 229.404907 12.0 235.206207 29.0 255.232101 23.0 261.2211 31.0 265.254395 25.0 281.248993 177.0 282.279205 34.0 283.263489 167.0 284.266205 56.0 308.29541 113.0 324.287811 17.0 362.755707 15.0 418.408295 16.0 514.503723 15.0 532.509216 22.0 562.519226 121.0 647.613586 14.0 679.664185 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352810 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 50.961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D143_NEG:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352810 SCANS=31271 52.153 79.0 56.4268 74.0 58.365601 72.0 62.9823 80.0 67.9673 76.0 69.700401 77.0 71.013199 104.0 82.538696 77.0 83.236603 71.0 89.023697 188.0 99.869102 84.0 107.049698 188.0 109.0205 89.0 114.9571 73.0 135.044403 999.0 156.250504 82.0 156.579102 77.0 168.460205 83.0 173.471497 186.0 195.888596 80.0 212.684402 72.0 215.000793 221.0 215.031693 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352811 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 117.028 Da; putative annotation: N/A; putative formula: CH3N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_23LM_BESC-285-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run193:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352811 SCANS=31272 65.003197 14.0 111.008797 29.0 124.016602 172.0 136.988007 23.0 152.011597 91.0 157.065994 13.0 171.081497 21.0 173.060806 133.0 181.050507 11.0 202.078796 113.0 202.095901 17.0 202.100906 14.0 215.071396 29.0 225.055695 17.0 243.066299 999.0 243.078293 10.0 287.056213 205.0 287.092499 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352812 PEPMASS=282.916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 116.829 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_68:scan:15011 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352812 SCANS=31273 155.248001 97.0 166.082504 97.0 183.2603 97.0 222.8591 776.0 264.914215 727.0 282.918701 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352813 PEPMASS=333.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 120.0396 Da; putative annotation: N/A; putative formula: H4N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000pooli_4_01_14246:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352813 SCANS=31274 56.492699 61.0 80.966202 58.0 86.022903 76.0 93.034599 276.0 93.047897 39.0 114.934898 42.0 115.0513 71.0 118.065399 64.0 119.039001 57.0 119.399498 47.0 124.006599 70.0 138.935501 48.0 142.041595 62.0 143.049194 45.0 154.951996 62.0 162.970596 49.0 169.064804 54.0 170.070999 55.0 183.047302 202.0 184.051498 41.0 185.064697 57.0 188.994904 45.0 210.030304 58.0 210.078003 66.0 211.040207 90.0 212.048294 54.0 213.056198 496.0 214.060196 101.0 215.063797 47.0 230.048904 85.0 239.039703 46.0 239.947693 44.0 249.115799 60.0 258.957611 65.0 287.119293 68.0 289.023499 56.0 289.087891 999.0 289.138794 62.0 289.872192 41.0 290.091095 184.0 290.993195 42.0 291.091888 83.0 292.200806 49.0 313.994293 56.0 315.120911 39.0 315.968506 41.0 330.995911 141.0 331.996887 74.0 333.078003 620.0 333.153687 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352814 PEPMASS=741.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 400.092 Da; putative annotation: N/A; putative formula: C20H12N6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-milk:scan:3762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352814 SCANS=31275 59.009201 44.0 71.008598 44.0 72.991699 44.0 85.026497 44.0 89.027603 103.0 90.0289 44.0 113.024002 324.0 114.019798 44.0 115.200798 44.0 119.038002 44.0 120.0383 44.0 131.035995 44.0 143.031204 44.0 145.0383 44.0 147.023605 52.0 149.042999 44.0 159.025604 322.0 160.030304 103.0 161.039902 206.0 162.043793 44.0 163.050705 44.0 177.034302 52.0 179.059494 999.0 180.053894 155.0 181.067993 52.0 191.056503 44.0 205.049301 44.0 207.060593 52.0 225.063995 258.0 226.060196 44.0 226.491501 44.0 227.050201 52.0 237.066803 44.0 263.075714 44.0 279.060211 44.0 292.994507 44.0 311.101013 103.0 312.098297 103.0 339.089508 626.0 340.094391 155.0 341.098114 155.0 350.995697 52.0 387.009094 52.0 399.089813 52.0 401.130707 52.0 616.957825 52.0 678.983215 52.0 722.962097 52.0 740.961426 52.0 741.106812 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352815 PEPMASS=207.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 30.9508 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_24:scan:5574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352815 SCANS=31276 57.033501 49.0 59.012699 52.0 71.012802 47.0 72.991997 11.0 73.028503 11.0 75.007599 20.0 80.964104 222.0 82.028702 154.0 83.012703 31.0 84.0205 34.0 85.028397 328.0 87.007599 168.0 89.0233 51.0 97.028198 17.0 99.007599 24.0 101.0233 26.0 111.007599 32.0 117.018097 32.0 120.9953 41.0 125.995102 15.0 126.018501 999.0 127.022003 40.0 129.018204 285.0 131.033798 37.0 141.018204 22.0 159.028793 80.0 191.055206 77.0 207.991302 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352816 PEPMASS=435.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.2108 Da; putative annotation: N/A; putative formula: C14H24N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:9125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352816 SCANS=31277 57.0331 57.0 59.012299 573.0 71.012398 175.0 72.991898 43.0 74.9627 47.0 75.0075 93.0 76.021202 55.0 78.957603 145.0 79.955803 144.0 80.8209 31.0 80.963799 58.0 85.027802 443.0 87.007401 54.0 89.016502 59.0 89.022797 947.0 95.012299 158.0 95.4841 33.0 99.007301 113.0 103.002197 83.0 110.939201 999.0 112.936401 689.0 113.022697 858.0 113.9105 49.0 114.0252 40.0 117.017502 68.0 121.028099 105.0 124.005898 136.0 141.015198 52.0 142.902298 79.0 144.960205 55.0 150.893295 38.0 152.994095 398.0 175.022995 186.0 178.879196 85.0 188.950104 104.0 203.030502 50.0 207.966599 99.0 220.587006 46.0 220.618393 40.0 220.872101 72.0 222.868607 319.0 289.967407 51.0 313.17511 43.0 353.230591 117.0 409.339386 34.0 434.87619 55.0 435.23819 616.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352817 PEPMASS=630.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 437.4219 Da; putative annotation: N/A; putative formula: C24H51N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352817 SCANS=31278 57.0331 78.0 59.012299 195.0 68.678703 32.0 71.012199 345.0 72.9916 80.0 73.027603 41.0 75.007103 104.0 80.915398 31.0 80.963799 32.0 85.027901 343.0 87.007103 143.0 89.022797 136.0 99.007301 66.0 113.022903 605.0 113.204102 29.0 137.258698 30.0 141.2724 31.0 146.181595 33.0 146.986801 34.0 162.838501 33.0 163.206299 33.0 172.6539 36.0 175.023605 47.0 196.168503 65.0 255.232803 75.0 282.981201 44.0 332.9758 39.0 352.983612 40.0 390.979309 44.0 402.977905 55.0 422.987213 39.0 454.427185 61.0 466.983307 54.0 550.968872 46.0 612.437988 44.0 630.456421 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352818 PEPMASS=214.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 11.9961 Da; putative annotation: N/A; putative formula: C) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS263:3injections_inj3_NEG:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352818 SCANS=31279 109.912102 12.0 109.913002 18.0 109.913803 20.0 109.914703 15.0 138.065399 13.0 138.066605 23.0 138.067795 26.0 138.069 20.0 140.078705 14.0 140.079895 61.0 140.081207 141.0 140.082504 211.0 140.083694 221.0 140.085007 163.0 140.086197 79.0 140.087494 19.0 166.057205 44.0 166.058807 154.0 166.060394 295.0 166.061996 377.0 166.063705 340.0 166.065308 211.0 166.066895 82.0 166.068497 12.0 168.078094 10.0 170.078995 19.0 170.080704 23.0 170.082397 18.0 170.087402 40.0 170.089096 253.0 170.090698 617.0 170.092407 942.0 170.094101 999.0 170.095795 744.0 170.097397 366.0 170.099106 94.0 184.067398 23.0 184.069305 59.0 184.071198 94.0 184.073105 102.0 184.074997 77.0 184.076904 38.0 197.835403 13.0 197.837494 31.0 197.8396 45.0 197.841705 46.0 197.843796 34.0 197.845901 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352819 PEPMASS=995.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 832.2878 Da; putative annotation: N/A; putative formula: C64H36N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-03:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352819 SCANS=31280 55.877499 71.0 56.809299 79.0 58.6684 81.0 63.012299 84.0 71.013298 269.0 73.028999 198.0 85.029297 198.0 89.0242 94.0 91.866997 87.0 91.912804 177.0 95.013603 134.0 99.008499 101.0 101.0243 367.0 109.029602 116.0 113.024597 999.0 115.0401 164.0 115.371101 106.0 133.050797 531.0 136.642105 93.0 139.718094 78.0 145.050598 87.0 160.559097 94.0 201.076996 216.0 203.951202 100.0 205.071899 121.0 210.855499 95.0 242.845093 85.0 255.658707 96.0 263.535889 102.0 278.868805 87.0 291.462585 109.0 305.116089 89.0 334.690704 92.0 339.914612 100.0 365.145294 103.0 788.029602 97.0 956.409607 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352820 PEPMASS=527.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 296.0198 Da; putative annotation: N/A; putative formula: C11H9N2O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352820 SCANS=31281 114.609299 56.0 125.025497 92.0 136.520798 49.0 145.024796 96.0 149.020798 56.0 159.486603 56.0 165.098694 47.0 169.018402 71.0 169.297607 47.0 173.6026 51.0 177.026001 67.0 179.052399 60.0 185.996399 66.0 187.0159 64.0 190.004395 55.0 194.991699 60.0 199.009506 46.0 200.041702 64.0 201.625702 59.0 201.793304 55.0 202.024704 999.0 203.030701 216.0 204.032104 54.0 207.077499 52.0 210.985199 49.0 214.089294 68.0 217.047806 56.0 217.450806 56.0 220.085098 50.0 221.063705 51.0 225.120193 73.0 226.045502 79.0 227.037994 79.0 231.066498 55.0 236.1371 90.0 239.067596 56.0 241.151993 67.0 242.183701 83.0 247.0439 47.0 251.018707 56.0 253.020004 58.0 255.050903 59.0 264.117493 55.0 265.05899 60.0 274.045013 50.0 288.045685 60.0 347.178101 56.0 365.13681 52.0 419.167511 47.0 432.178314 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352821 PEPMASS=547.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 110.023 Da; putative annotation: N/A; putative formula: C3H2N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352821 SCANS=31282 57.033798 14.0 59.013199 33.0 61.009602 12.0 71.013298 183.0 83.013397 17.0 84.013702 12.0 85.009903 279.0 85.029099 156.0 89.024002 27.0 95.013802 53.0 97.029503 19.0 101.0242 44.0 103.020699 25.0 113.024399 266.0 115.020699 74.0 125.024399 46.0 127.020798 169.0 139.020798 15.0 145.031403 76.0 157.031296 176.0 169.031204 25.0 187.041702 185.0 205.052505 13.0 217.052094 45.0 247.063599 58.0 277.074585 16.0 307.084412 35.0 366.108185 13.0 367.105194 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352822 PEPMASS=263.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 50.0968 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A9:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352822 SCANS=31283 59.013199 331.0 71.013397 138.0 72.992699 190.0 74.711899 81.0 75.008301 527.0 78.958702 999.0 85.715599 81.0 90.851898 85.0 96.142601 79.0 96.969498 431.0 99.044998 157.0 109.066498 161.0 127.076698 328.0 129.056305 183.0 131.071594 165.0 138.546997 91.0 143.071503 540.0 153.055695 104.0 157.087708 110.0 189.076508 541.0 194.998505 100.0 245.103607 145.0 252.964905 109.0 263.11441 322.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352823 PEPMASS=349.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 172.1097 Da; putative annotation: N/A; putative formula: C9H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_NEW_NEG:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352823 SCANS=31284 54.030201 59.0 57.033001 70.0 59.012501 211.0 69.2621 152.0 69.266296 281.0 69.749001 58.0 71.012497 93.0 85.028198 147.0 87.0075 324.0 90.402702 56.0 90.546204 61.0 93.639603 52.0 95.662498 56.0 96.777901 101.0 129.0177 177.0 167.033798 219.0 171.100494 107.0 177.0401 73.0 181.010498 57.0 187.095093 65.0 344.577515 61.0 349.089996 82.0 349.10199 69.0 349.150299 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352824 PEPMASS=271.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 96.0947 Da; putative annotation: N/A; putative formula: C7H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-4_neg:scan:7101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352824 SCANS=31285 111.042801 17.0 115.038399 69.0 116.050301 849.0 142.065002 143.0 142.085495 277.0 143.080307 19.0 157.036606 140.0 184.111893 250.0 197.121506 101.0 198.126404 180.0 210.132599 70.0 227.1586 999.0 271.109985 132.0 271.151001 343.0 271.164612 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352825 PEPMASS=485.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 116.0017 Da; putative annotation: N/A; putative formula: C6N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_163NEG:scan:5257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352825 SCANS=31286 51.456902 126.0 52.6306 130.0 52.716801 133.0 57.5681 122.0 57.887402 114.0 59.351101 133.0 64.671097 114.0 71.004402 119.0 71.014198 178.0 72.993401 190.0 85.030098 579.0 86.835602 118.0 92.022697 117.0 94.618202 113.0 95.014397 173.0 106.061996 133.0 106.489197 129.0 113.025398 999.0 114.028397 360.0 115.004402 193.0 133.015198 149.0 141.858795 143.0 175.026001 519.0 176.029999 152.0 264.045288 221.0 265.049103 180.0 284.827515 121.0 329.79071 123.0 352.682098 122.0 430.687012 140.0 461.995209 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352826 PEPMASS=285.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(1H-Indol-3-yl)-1-butanone (delta mass: 99.0534 Da; putative annotation: N/A; putative formula: C2H5N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352826 SCANS=31287 59.013199 11.0 66.034203 13.0 110.052696 19.0 112.031898 13.0 114.044296 999.0 115.047699 22.0 116.0597 54.0 126.040901 132.0 131.067993 10.0 138.042099 24.0 139.049393 10.0 140.0569 27.0 153.053696 53.0 154.037903 25.0 181.087601 36.0 181.123093 24.0 209.121994 56.0 253.117294 14.0 285.145813 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352827 PEPMASS=173.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 11.9636 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D18_NEG:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352827 SCANS=31288 50.508301 55.0 53.849899 49.0 55.643501 46.0 57.1366 47.0 59.013599 49.0 70.563698 48.0 71.013298 254.0 87.007896 64.0 92.024498 226.0 93.033699 67.0 96.992401 83.0 99.007896 179.0 112.987297 288.0 124.987198 357.0 131.019302 53.0 135.030304 431.0 138.076599 59.0 142.997696 999.0 154.946396 59.0 161.050293 67.0 172.840698 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352828 PEPMASS=207.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 14.9487 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_A_1_NEG_C18:scan:16871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352828 SCANS=31289 50.754002 87.0 54.432499 107.0 58.760502 78.0 59.013401 425.0 61.0065 120.0 69.697098 81.0 73.028999 999.0 75.003197 100.0 89.852203 90.0 98.270302 82.0 118.894699 95.0 118.992401 266.0 160.883896 110.0 161.045303 212.0 162.982605 251.0 174.086395 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352829 PEPMASS=834.674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 655.6181 Da; putative annotation: N/A; putative formula: H21O-1P21) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SFG-WM_n:scan:6381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352829 SCANS=31290 83.013298 49.0 85.028702 116.0 89.023499 999.0 89.028099 32.0 95.0131 64.0 100.8993 34.0 101.023399 867.0 103.223999 31.0 113.023499 518.0 119.033699 222.0 125.024002 69.0 131.033798 54.0 143.034302 81.0 145.029907 63.0 146.492706 37.0 152.994507 56.0 157.031403 42.0 161.045105 54.0 187.041397 71.0 283.262909 89.0 305.0336 133.0 305.070099 39.0 376.203491 34.0 416.387512 49.0 418.404785 52.0 672.632629 69.0 685.591125 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352830 PEPMASS=531.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01046 Hexahydrocurcumin (delta mass: 158.0683 Da; putative annotation: N/A; putative formula: C8H15O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:3868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352830 SCANS=31291 59.056099 40.0 99.709602 40.0 148.092194 47.0 157.664001 38.0 167.976196 36.0 172.843597 48.0 207.053894 60.0 239.257599 43.0 283.65741 57.0 295.069489 40.0 319.116699 60.0 323.127686 44.0 327.558685 85.0 327.911499 54.0 331.716492 55.0 337.134186 999.0 337.19989 153.0 337.321198 59.0 337.4104 45.0 338.135406 235.0 339.136292 142.0 339.195496 70.0 339.454803 42.0 340.266998 36.0 355.107697 50.0 355.148499 79.0 355.360992 37.0 356.371796 38.0 357.130707 49.0 357.855408 36.0 361.227112 37.0 389.713593 47.0 423.156189 70.0 423.19101 39.0 424.1474 45.0 425.151215 49.0 441.173187 49.0 444.837402 44.0 458.810089 52.0 463.201691 42.0 467.221313 883.0 467.35849 121.0 467.405212 45.0 467.497406 59.0 467.60611 46.0 468.216492 409.0 468.279388 84.0 468.323212 71.0 468.400299 37.0 469.222412 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352831 PEPMASS=478.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 258.0938 Da; putative annotation: N/A; putative formula: C12H20O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352831 SCANS=31292 58.029701 28.0 59.013699 43.0 71.014 34.0 83.013901 15.0 88.9795 14.0 89.024498 377.0 89.067802 17.0 90.027901 74.0 100.040604 208.0 101.024597 31.0 101.0439 54.0 119.035301 25.0 125.024498 14.0 138.056396 41.0 139.059402 22.0 142.050995 30.0 154.051193 14.0 166.0513 13.0 167.054703 16.0 184.061798 41.0 185.065308 33.0 202.072601 25.0 214.820908 27.0 256.082886 49.0 257.086609 66.0 274.093292 99.0 275.09671 126.0 436.165405 19.0 478.176208 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352832 PEPMASS=239.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 27.9941 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_ElAB12n2_30:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352832 SCANS=31293 59.012901 222.0 60.966801 78.0 71.012703 239.0 74.023697 122.0 74.186203 78.0 80.963799 130.0 85.028503 164.0 88.281502 75.0 89.0233 470.0 101.023201 313.0 113.023102 96.0 118.049698 999.0 119.053596 130.0 124.039101 281.0 127.050598 82.0 128.033997 211.0 135.004898 109.0 139.540604 85.0 154.016296 87.0 154.991699 148.0 170.986694 103.0 172.060699 274.0 178.991699 176.0 180.033005 89.0 193.070404 106.0 195.113098 110.0 198.981598 169.0 218.985794 120.0 238.092697 187.0 238.993607 217.0 239.068497 92.0 239.102203 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352833 PEPMASS=872.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.0736 Da; putative annotation: N/A; putative formula: C20H30N3O18P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:613_SPC-WM_n:scan:6327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352833 SCANS=31294 85.028297 76.0 89.023697 999.0 90.026901 113.0 95.013199 69.0 101.023499 798.0 113.023903 328.0 114.610397 51.0 119.034103 203.0 131.034103 57.0 143.033798 78.0 160.9272 50.0 161.044403 68.0 222.961105 53.0 239.237701 70.0 280.264313 92.0 281.265991 80.0 295.065704 57.0 305.040497 177.0 335.331696 128.0 336.338715 86.0 372.330902 64.0 407.371399 94.0 644.600403 102.0 645.60553 344.0 663.604919 98.0 682.76123 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352834 PEPMASS=403.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 254.1372 Da; putative annotation: N/A; putative formula: C13H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352834 SCANS=31295 96.961098 131.0 115.048302 302.0 128.040604 100.0 129.101593 193.0 130.089005 135.0 144.068207 71.0 145.0634 143.0 155.115799 92.0 156.894501 74.0 169.089996 115.0 171.077103 77.0 172.108704 78.0 179.039093 79.0 181.091995 80.0 187.105499 142.0 195.024994 83.0 198.135803 208.0 200.137405 188.0 210.083099 150.0 212.1371 302.0 227.101395 89.0 257.162292 142.0 267.097412 73.0 269.16629 194.0 271.131805 97.0 287.167511 100.0 298.139496 77.0 305.1586 103.0 311.168793 313.0 311.190308 78.0 313.154114 105.0 315.101501 79.0 315.129211 158.0 316.162109 79.0 329.149414 161.0 337.160004 190.0 341.10321 123.0 341.157013 342.0 343.160309 999.0 355.15979 112.0 359.158386 112.0 359.199585 168.0 367.164886 170.0 373.170898 572.0 373.187592 86.0 385.167114 436.0 403.06601 208.0 403.116089 134.0 403.158508 505.0 403.187714 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352835 PEPMASS=742.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 549.5125 Da; putative annotation: N/A; putative formula: C35H67NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352835 SCANS=31296 57.035 11.0 59.013901 95.0 60.175301 10.0 64.228798 11.0 71.013901 188.0 72.993103 42.0 75.009102 48.0 82.505798 55.0 85.029503 152.0 87.008598 63.0 89.024803 51.0 95.014 17.0 99.008499 32.0 101.025101 10.0 113.024498 302.0 131.034103 15.0 157.5457 11.0 168.042999 18.0 175.025406 17.0 197.190704 19.0 211.207504 11.0 253.217407 425.0 281.24881 193.0 282.241699 15.0 308.292297 10.0 506.325012 19.0 548.504822 30.0 566.515503 86.0 682.512573 11.0 724.529785 30.0 742.547302 999.0 742.727905 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352836 PEPMASS=317.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 140.047 Da; putative annotation: N/A; putative formula: C7H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_23b_NEG:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352836 SCANS=31297 52.360401 134.0 57.0336 218.0 59.013 500.0 69.0336 196.0 71.012901 222.0 71.049301 108.0 72.992104 469.0 73.028603 253.0 75.007797 258.0 75.592903 113.0 79.9561 119.0 80.963997 153.0 83.049103 208.0 85.028503 296.0 86.747398 114.0 87.007797 455.0 95.049202 255.0 97.028603 257.0 97.065102 263.0 98.024399 140.0 99.007896 333.0 109.065201 260.0 111.044098 187.0 113.024101 267.0 113.059601 178.0 121.064903 132.0 123.044601 175.0 123.080803 403.0 124.039299 145.0 125.023499 133.0 125.060204 204.0 129.018402 129.0 139.075394 211.0 149.061493 132.0 149.097 249.0 155.034897 176.0 157.050598 147.0 162.838699 205.0 167.070999 330.0 185.044998 137.0 193.086304 150.0 211.060501 156.0 211.096497 233.0 218.766998 999.0 255.084595 173.0 273.091888 258.0 299.078308 177.0 317.086395 950.0 317.124786 342.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352837 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 132.0435 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352837 SCANS=31298 59.0131 508.0 59.580101 61.0 61.015099 61.0 61.9883 143.0 68.9916 61.0 71.010498 358.0 71.662102 61.0 72.039803 61.0 73.024803 358.0 81.033302 72.0 83.012497 215.0 84.003899 61.0 85.028503 72.0 87.000504 72.0 89.020302 215.0 89.194099 61.0 94.981697 72.0 97.027901 286.0 101.021797 215.0 113.0233 143.0 115.034203 72.0 117.923599 61.0 119.037201 72.0 122.0242 61.0 125.023102 143.0 129.051102 61.0 130.986893 143.0 134.886993 72.0 141.088898 61.0 142.9832 61.0 147.048294 61.0 149.040405 61.0 151.040695 61.0 154.005096 61.0 155.083099 61.0 160.047104 72.0 161.042496 143.0 163.039001 72.0 179.056595 72.0 192.991196 215.0 197.026093 72.0 230.994095 72.0 241.065796 143.0 267.108307 72.0 279.039886 72.0 279.230103 143.0 281.253387 999.0 284.264008 72.0 297.106293 72.0 341.200104 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352838 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_22b_NEG:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352838 SCANS=31299 57.0336 169.0 59.012901 351.0 71.049202 56.0 72.991798 91.0 73.028503 65.0 79.956398 417.0 80.964203 124.0 83.049202 60.0 85.028297 51.0 87.007896 79.0 95.049004 57.0 97.028397 53.0 97.064903 69.0 99.044197 53.0 103.002403 48.0 107.049103 56.0 109.028297 48.0 109.064903 81.0 111.044403 84.0 113.023201 58.0 121.064697 73.0 123.044098 87.0 123.080597 229.0 125.059799 57.0 137.059692 50.0 137.071106 163.0 137.096497 48.0 139.075394 75.0 149.059494 91.0 149.0961 231.0 151.074997 66.0 151.086899 326.0 153.054703 72.0 165.0905 48.0 165.103302 288.0 167.013901 54.0 167.070496 133.0 167.106705 161.0 179.082794 118.0 183.1017 142.0 193.098907 999.0 196.019897 48.0 211.042099 239.0 211.096802 283.0 219.565094 53.0 225.040802 88.0 237.076508 53.0 255.029907 191.0 255.089005 559.0 255.123795 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352839 PEPMASS=207.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,4-Butanetriol (delta mass: 101.9963 Da; putative annotation: N/A; putative formula: C4H6O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_D_1_NEG_C18:scan:7812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352839 SCANS=31300 53.429798 32.0 57.034302 44.0 59.013599 418.0 59.951199 38.0 71.013298 40.0 73.029198 999.0 77.586998 32.0 80.067398 41.0 85.029297 53.0 89.0243 48.0 98.089401 35.0 118.992996 73.0 131.034897 41.0 133.050507 37.0 143.376694 37.0 161.045303 199.0 162.9841 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352840 PEPMASS=286.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyldopa (delta mass: 76.0434 Da; putative annotation: N/A; putative formula: C5H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:32_b2t3_wt:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352840 SCANS=31301 52.909901 31.0 79.4198 34.0 85.039803 122.0 93.0448 189.0 97.039902 40.0 107.060501 108.0 109.039597 79.0 116.049599 101.0 116.070801 152.0 118.0653 464.0 123.055603 675.0 130.086395 79.0 132.057098 43.0 145.097595 99.0 150.066696 86.0 162.055496 999.0 169.097305 45.0 170.154297 96.0 181.076996 110.0 193.076599 78.0 195.092407 105.0 195.933502 35.0 197.108795 102.0 207.092697 133.0 223.085999 43.0 224.119202 71.0 225.102997 454.0 240.150604 97.0 242.165497 307.0 269.093811 221.0 280.829102 39.0 286.119995 109.0 286.156708 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352841 PEPMASS=1421.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1242.6308 Da; putative annotation: N/A; putative formula: C78H82N8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E10_GE10_01_3132:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352841 SCANS=31302 71.018097 76.0 72.997002 37.0 75.011597 24.0 86.040802 26.0 87.008499 68.0 89.022797 91.0 95.000198 31.0 95.019897 51.0 96.9935 29.0 97.026299 26.0 101.023399 154.0 111.007698 47.0 112.554604 23.0 113.024498 237.0 113.059303 152.0 115.038902 55.0 119.038696 40.0 127.037003 93.0 131.033707 419.0 139.003601 37.0 143.034302 419.0 144.039398 63.0 145.047897 253.0 149.043701 82.0 157.013199 52.0 161.045395 86.0 163.066895 32.0 191.029495 25.0 191.054703 319.0 192.061996 34.0 193.067703 26.0 205.069702 542.0 206.080994 39.0 233.069199 32.0 247.089706 53.0 295.130402 31.0 329.028992 27.0 337.111389 416.0 439.148285 24.0 535.374084 71.0 537.367188 33.0 633.429688 49.0 641.403015 26.0 645.748291 55.0 755.434509 23.0 831.520813 30.0 1241.641357 41.0 1420.954102 27.0 1421.664429 999.0 1421.797363 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352842 PEPMASS=954.65 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IpA - 30.0 eV (delta mass: 766.5781 Da; putative annotation: N/A; putative formula: C45H82O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P22:scan:28318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352842 SCANS=31303 188.067993 100.0 619.580322 380.0 908.637817 440.0 908.6474 370.0 908.652222 110.0 909.605591 410.0 909.629578 639.0 909.643921 999.0 909.663086 110.0 909.950684 390.0 910.104126 120.0 910.238281 549.0 910.645874 979.0 910.679382 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352843 PEPMASS=409.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352843 SCANS=31304 57.033501 232.0 59.012901 383.0 71.012703 200.0 72.992203 339.0 73.028603 517.0 75.007797 197.0 83.0494 127.0 85.028297 184.0 87.007698 415.0 97.028801 192.0 99.007797 190.0 101.023399 171.0 107.049202 151.0 109.065102 144.0 110.024002 139.0 111.008003 139.0 111.044197 150.0 125.0233 166.0 125.060204 231.0 126.276299 120.0 135.045197 151.0 147.080597 137.0 163.075607 181.0 177.091507 190.0 187.111206 175.0 189.0923 204.0 198.067398 142.0 199.113205 166.0 203.107697 155.0 215.107803 175.0 217.086502 199.0 217.122696 166.0 225.815399 252.0 229.088196 160.0 231.101395 175.0 247.098801 185.0 271.134308 148.0 277.144287 138.0 289.143188 135.0 303.122711 191.0 303.157196 136.0 305.103302 124.0 327.206207 118.0 333.096313 148.0 347.149902 131.0 363.144012 194.0 365.119995 163.0 365.164795 270.0 377.123688 154.0 409.153809 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352844 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 272.1053 Da; putative annotation: N/A; putative formula: C9H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352844 SCANS=31305 57.033699 178.0 59.012798 432.0 69.033798 119.0 71.013 174.0 72.992203 430.0 73.028603 306.0 75.007698 231.0 83.013 148.0 83.049301 149.0 85.028503 239.0 87.007896 259.0 87.044197 116.0 97.028603 261.0 99.007896 166.0 99.044197 197.0 101.023697 183.0 107.049103 151.0 109.028702 138.0 109.065002 130.0 110.023804 146.0 111.044403 106.0 113.023499 169.0 116.927696 116.0 121.065498 158.0 123.044701 163.0 125.023201 150.0 125.059303 140.0 127.039497 104.0 137.060303 195.0 139.038895 110.0 149.060104 151.0 151.075806 149.0 153.054398 160.0 163.076202 135.0 177.055298 122.0 177.091705 119.0 191.071304 131.0 205.087402 125.0 219.175095 345.0 219.202393 260.0 229.1241 119.0 271.099915 120.0 303.129303 144.0 303.164001 142.0 315.125885 105.0 329.139496 108.0 363.142609 112.0 389.125305 130.0 421.19339 174.0 467.154694 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352845 PEPMASS=443.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 194.2035 Da; putative annotation: N/A; putative formula: C14H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:6888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352845 SCANS=31306 52.617001 20.0 63.842899 17.0 69.2976 88.0 69.302002 71.0 71.144203 18.0 71.575104 16.0 73.064697 19.0 91.8423 20.0 96.777199 36.0 96.782097 21.0 97.248299 17.0 104.436203 19.0 107.973198 18.0 125.058899 20.0 165.018204 31.0 173.095795 39.0 231.168304 22.0 247.062195 27.0 249.077606 89.0 271.2453 19.0 327.268494 46.0 341.28479 168.0 343.299896 137.0 353.285187 114.0 355.3013 40.0 357.27771 29.0 371.246307 32.0 371.294708 999.0 371.366791 23.0 381.278992 35.0 387.179504 24.0 399.177185 38.0 399.286591 461.0 399.327698 68.0 430.15451 27.0 443.206512 325.0 443.278595 399.0 443.327911 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352846 PEPMASS=1631.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 1290.6465 Da; putative annotation: N/A; putative formula: C62H98O28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C2_RC2_01_8476:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352846 SCANS=31307 85.0299 31.0 89.026299 73.0 101.024597 62.0 113.024597 213.0 119.035797 29.0 125.0243 32.0 127.040298 105.0 131.035202 262.0 137.024796 16.0 143.036301 99.0 149.045303 134.0 161.045807 128.0 173.044006 25.0 179.056107 117.0 191.056595 57.0 205.074097 58.0 215.057999 17.0 221.069199 43.0 233.068695 31.0 263.078705 130.0 281.086212 101.0 289.091888 18.0 307.101715 37.0 323.098602 108.0 337.115906 149.0 349.115204 25.0 367.12619 160.0 368.127014 29.0 391.130188 24.0 469.159607 182.0 481.158112 40.0 499.167908 201.0 500.167206 17.0 527.162292 42.0 571.188782 60.0 589.203125 22.0 601.192078 27.0 631.210327 999.0 632.212219 178.0 633.223877 27.0 703.447815 32.0 733.24762 209.0 734.236511 41.0 765.440125 86.0 766.448486 16.0 835.488281 18.0 897.483582 341.0 898.490173 98.0 899.493591 22.0 1631.730225 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352847 PEPMASS=1149.61 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 970.556 Da; putative annotation: N/A; putative formula: C41H74N14O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8235:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352847 SCANS=31308 71.014 33.0 73.0261 23.0 81.032799 23.0 85.029099 73.0 89.024902 82.0 89.083702 18.0 99.0084 38.0 99.043404 34.0 101.022697 259.0 113.023697 232.0 115.038696 38.0 119.035103 135.0 125.024902 59.0 127.040199 155.0 131.032898 23.0 141.056107 21.0 143.033997 133.0 149.041199 29.0 151.039597 18.0 161.044098 160.0 166.062393 17.0 179.055801 84.0 187.048492 30.0 205.068497 114.0 206.071701 32.0 208.982697 16.0 219.084503 18.0 229.009003 19.0 229.043594 19.0 247.080002 69.0 289.091003 77.0 301.050598 16.0 307.102509 28.0 331.104706 17.0 487.340912 22.0 487.366211 27.0 487.411194 17.0 531.353394 23.0 633.429688 105.0 795.491028 154.0 795.577393 16.0 939.543579 49.0 940.563904 27.0 941.499878 19.0 941.555481 67.0 942.536072 37.0 957.527527 38.0 1103.600708 999.0 1104.604248 431.0 1105.617188 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352848 PEPMASS=300.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribulose 5-phosphate (delta mass: 71.0381 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS951:KV-010:scan:2771 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352848 SCANS=31309 59.013699 999.0 71.013802 79.0 72.992996 76.0 75.008698 54.0 78.959 793.0 83.050201 55.0 88.040298 53.0 96.969498 835.0 102.0196 57.0 111.081398 69.0 113.0243 63.0 115.003601 105.0 117.004402 56.0 125.097099 182.0 128.035202 50.0 130.050995 80.0 134.047104 54.0 138.980194 61.0 144.066696 49.0 157.035706 55.0 159.014999 882.0 173.081894 130.0 174.992401 86.0 175.001297 79.0 184.134293 87.0 186.113602 174.0 187.097794 53.0 194.155106 65.0 195.139206 70.0 201.025604 561.0 202.026093 48.0 203.023193 84.0 211.133896 42.0 212.165695 106.0 217.003006 132.0 237.222504 111.0 238.108597 58.0 238.144897 150.0 238.181396 124.0 239.128998 96.0 239.165405 132.0 256.155487 331.0 256.191895 203.0 257.175812 53.0 281.212402 112.0 282.171295 73.0 299.222992 114.0 299.259186 49.0 300.145508 132.0 300.181885 288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352849 PEPMASS=515.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352849 SCANS=31310 50.091 142.0 59.012798 740.0 67.594002 175.0 71.012901 607.0 75.007698 376.0 85.028503 571.0 87.007698 296.0 89.0233 431.0 96.959099 985.0 99.007599 307.0 101.0233 501.0 113.023697 999.0 123.3964 140.0 124.652397 136.0 175.022705 163.0 225.657303 337.0 341.122009 165.0 341.171997 143.0 454.437286 160.0 515.163574 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352850 PEPMASS=353.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.173 Da; putative annotation: N/A; putative formula: C13H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC63:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352850 SCANS=31311 52.455101 80.0 58.660999 83.0 59.0121 129.0 60.914001 81.0 71.012199 168.0 73.027901 174.0 78.787201 86.0 85.027802 463.0 99.923897 147.0 101.097 92.0 103.686897 97.0 113.022797 696.0 118.767502 96.0 130.962097 110.0 143.070099 157.0 158.465805 109.0 175.024002 132.0 177.127701 999.0 197.071503 131.0 205.107697 199.0 240.392395 91.0 353.164093 729.0 353.200287 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352851 PEPMASS=531.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 55.9926 Da; putative annotation: N/A; putative formula: CHN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_7_T10_NEG:scan:4856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352851 SCANS=31312 59.012501 180.0 59.012901 385.0 59.013302 456.0 59.013699 323.0 59.014198 146.0 71.011803 159.0 71.012398 469.0 71.012901 804.0 71.013496 999.0 71.014099 737.0 71.014603 409.0 71.015198 109.0 72.991997 138.0 72.992599 178.0 72.993202 164.0 72.993797 105.0 83.012703 113.0 83.013397 145.0 83.014099 138.0 89.023102 173.0 89.023903 251.0 89.024696 253.0 89.025497 178.0 97.006798 103.0 101.021797 128.0 101.022697 349.0 101.023697 587.0 101.024696 665.0 101.025597 455.0 101.026604 232.0 113.021698 145.0 113.022903 323.0 113.024002 473.0 113.025101 419.0 113.026299 249.0 119.033302 168.0 119.0345 218.0 119.035698 203.0 119.037003 135.0 133.471802 110.0 147.445602 114.0 208.186005 104.0 208.188904 127.0 208.191696 103.0 326.953186 112.0 389.298401 122.0 389.305603 127.0 523.314209 117.0 523.3255 144.0 523.336914 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352852 PEPMASS=786.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 607.418 Da; putative annotation: N/A; putative formula: C45H53N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:5548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352852 SCANS=31313 76.468102 34.0 78.958397 148.0 84.966698 34.0 89.023598 419.0 101.023598 415.0 113.023499 203.0 119.034103 136.0 143.034698 56.0 152.995193 305.0 161.044403 51.0 186.641296 37.0 212.498795 260.0 215.722504 38.0 227.7612 34.0 259.270294 40.0 281.248596 999.0 283.264099 42.0 305.024597 57.0 305.058197 36.0 307.261993 37.0 308.269196 36.0 403.26239 38.0 417.241791 151.0 435.248688 68.0 578.550415 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352853 PEPMASS=217.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 40.0677 Da; putative annotation: N/A; putative formula: C4H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D8:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352853 SCANS=31314 51.1535 117.0 59.013199 443.0 73.029099 671.0 75.008301 348.0 83.049797 216.0 87.0084 292.0 87.044998 141.0 92.564301 111.0 93.422401 120.0 101.5019 127.0 109.0662 208.0 111.081703 999.0 111.686996 129.0 116.9291 167.0 117.929703 119.0 127.076302 178.0 137.097198 316.0 138.928604 138.0 141.092194 174.0 143.1082 231.0 153.091797 136.0 155.108093 604.0 157.087906 146.0 171.1026 198.0 174.918106 526.0 175.097397 167.0 177.031601 128.0 185.622406 125.0 189.110397 127.0 199.098297 153.0 199.850906 156.0 217.054199 134.0 217.108597 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352854 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 176.0845 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_2:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352854 SCANS=31315 52.4683 157.0 57.0336 222.0 59.012901 429.0 69.033302 161.0 71.012901 205.0 73.028397 227.0 78.917702 195.0 78.984901 161.0 79.956398 306.0 80.964302 782.0 83.049103 159.0 85.028603 539.0 87.007698 619.0 87.044296 243.0 89.023201 210.0 95.049698 232.0 96.959 352.0 97.028503 158.0 99.044296 384.0 101.023499 232.0 108.158203 149.0 113.023697 308.0 113.060303 194.0 115.039001 208.0 121.065598 165.0 123.044098 242.0 125.023697 197.0 125.059303 350.0 126.903999 176.0 137.059601 230.0 139.039307 169.0 151.039001 259.0 151.076508 161.0 153.054993 195.0 165.0914 216.0 167.070999 183.0 179.071503 172.0 181.050797 168.0 189.092102 154.0 193.087296 185.0 219.100998 156.0 219.216293 297.0 219.240906 362.0 233.120499 144.0 255.080505 151.0 325.069489 148.0 341.161713 195.0 343.125488 149.0 387.116913 999.0 387.160889 588.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352855 PEPMASS=463.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 288.9549 Da; putative annotation: N/A; putative formula: C10H3N5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_6NEG:scan:5693 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352855 SCANS=31316 59.422199 39.0 62.188999 34.0 71.014099 63.0 75.009102 155.0 83.014397 38.0 85.030197 545.0 86.033401 115.0 87.009201 49.0 95.014397 142.0 96.960899 44.0 99.009399 141.0 113.021202 54.0 113.025398 828.0 113.529999 44.0 114.028801 261.0 117.020401 45.0 122.986099 45.0 129.020203 54.0 139.928497 34.0 152.437195 33.0 152.658096 39.0 164.178101 37.0 175.026398 142.0 176.029694 74.0 182.8564 40.0 186.162201 40.0 204.953903 35.0 223.174393 43.0 241.183304 214.0 272.507385 35.0 286.946991 45.0 287.949402 89.0 320.793488 41.0 363.74231 39.0 395.193604 44.0 419.357086 245.0 419.394012 94.0 445.301208 44.0 445.337494 67.0 463.296997 999.0 463.347412 565.0 463.383209 76.0 463.984314 185.0 464.305603 317.0 464.350403 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352856 PEPMASS=420.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 161.1881 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m16:scan:100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352856 SCANS=31317 59.008701 16.0 70.305901 14.0 71.0084 18.0 73.035698 16.0 78.954803 387.0 79.953102 57.0 83.021301 12.0 87.006104 19.0 88.037598 53.0 89.021599 999.0 90.025398 26.0 92.9263 32.0 94.923599 23.0 96.958801 17.0 96.968697 301.0 98.023804 12.0 102.054901 14.0 110.984299 75.0 113.034599 75.0 124.0065 531.0 126.002098 26.0 127.050102 15.0 128.034302 19.0 130.061295 51.0 130.086502 18.0 131.081696 21.0 135.030396 51.0 138.979095 12.0 142.0495 12.0 144.113297 15.0 145.061096 13.0 145.097198 32.0 146.044693 19.0 151.025406 26.0 166.017105 23.0 168.026001 24.0 181.9655 22.0 184.108398 55.0 185.020996 12.0 198.124496 29.0 214.048599 13.0 241.011597 20.0 256.049194 13.0 259.022095 92.0 267.074097 16.0 269.161804 17.0 273.038208 125.0 286.060089 22.0 330.178314 45.0 344.194397 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352857 PEPMASS=414.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 142.2455 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:Blank4-1:scan:4353 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352857 SCANS=31318 62.200802 60.0 70.943497 60.0 73.619698 61.0 74.383301 60.0 79.185204 62.0 82.402 54.0 86.212097 56.0 90.570702 53.0 92.926498 118.0 92.928001 999.0 94.925102 506.0 96.921997 89.0 99.241302 69.0 102.957001 82.0 119.1008 60.0 119.947098 66.0 150.735306 60.0 150.886902 89.0 152.883896 102.0 153.214203 75.0 159.254395 55.0 161.993805 87.0 177.905197 63.0 196.729401 64.0 208.845306 196.0 210.789093 434.0 218.874298 77.0 290.949799 69.0 321.912811 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352858 PEPMASS=389.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 164.076 Da; putative annotation: N/A; putative formula: C10H13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352858 SCANS=31319 53.943298 103.0 57.033501 222.0 58.4459 96.0 59.012901 453.0 71.012901 190.0 72.781197 117.0 72.992203 507.0 73.028503 498.0 75.007797 532.0 78.984802 108.0 80.644203 119.0 83.013397 117.0 83.0494 132.0 85.028503 418.0 87.007698 354.0 87.044197 230.0 89.023499 160.0 95.0494 200.0 97.028198 222.0 99.007599 141.0 99.044098 350.0 101.0233 234.0 109.028503 181.0 109.064697 150.0 111.044197 268.0 113.023499 244.0 113.059799 135.0 115.039398 118.0 121.064499 185.0 125.023201 172.0 127.038498 155.0 135.078995 119.0 136.703506 110.0 137.059998 237.0 137.0961 120.0 153.055695 140.0 163.075607 130.0 175.076096 118.0 218.815598 999.0 313.119904 133.0 353.161407 418.0 357.1073 171.0 389.128815 799.0 389.184601 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352859 PEPMASS=809.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.7026 Da; putative annotation: N/A; putative formula: C45H90) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SPC-WM_n:scan:6345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352859 SCANS=31320 83.0131 52.0 85.028702 109.0 87.008003 63.0 89.023598 999.0 89.028198 21.0 90.027 74.0 95.0131 56.0 97.028702 12.0 99.008003 16.0 101.023598 929.0 101.0298 17.0 102.027 84.0 113.023697 462.0 114.027 57.0 119.034203 198.0 120.037697 15.0 125.023804 14.0 131.034195 46.0 143.034195 60.0 149.044907 18.0 161.044907 69.0 179.055496 23.0 237.222107 24.0 238.225998 14.0 263.238403 29.0 264.240509 15.0 305.047394 18.0 347.3302 13.0 348.336792 16.0 364.358093 27.0 365.341003 50.0 366.346008 48.0 390.374115 59.0 391.377686 71.0 406.365387 12.0 407.373596 16.0 599.592712 16.0 615.592712 14.0 617.611511 20.0 629.597778 12.0 646.611328 16.0 647.61792 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352860 PEPMASS=273.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 91.0421 Da; putative annotation: N/A; putative formula: C6H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Pre:scan:7271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352860 SCANS=31321 50.9888 80.0 53.089401 88.0 54.653999 87.0 56.399601 93.0 62.076099 85.0 62.4921 86.0 64.749802 119.0 65.960899 84.0 67.759598 109.0 71.262604 100.0 75.254501 96.0 75.486298 115.0 76.3853 98.0 83.1931 95.0 87.311203 113.0 104.5569 99.0 108.045601 106.0 116.946602 101.0 132.504105 112.0 136.040497 129.0 136.077194 294.0 177.019897 101.0 197.085403 113.0 211.632996 107.0 212.108597 467.0 213.112198 114.0 225.067093 231.0 226.074997 379.0 230.118805 236.0 240.090805 487.0 255.113693 999.0 256.11731 155.0 258.100403 174.0 269.957001 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352861 PEPMASS=797.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 604.1448 Da; putative annotation: N/A; putative formula: C30H28N4O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352861 SCANS=31322 95.014603 66.0 96.959602 124.0 99.008698 81.0 101.0243 135.0 112.987198 58.0 113.0243 229.0 129.020004 91.0 134.037598 57.0 151.041794 68.0 163.042603 158.0 175.024597 138.0 179.035004 58.0 193.051605 824.0 194.054398 62.0 201.039398 69.0 236.065002 66.0 249.060898 46.0 269.023285 38.0 269.0448 364.0 270.051605 114.0 272.048889 64.0 273.054901 57.0 273.152588 40.0 277.053314 65.0 289.128296 82.0 299.055603 91.0 300.06189 52.0 321.772491 45.0 333.048096 215.0 334.052887 46.0 369.085785 61.0 424.987 43.0 439.053009 53.0 466.107086 43.0 497.096008 250.0 498.101196 156.0 509.099396 59.0 527.106201 999.0 527.331604 62.0 527.429688 45.0 528.113892 241.0 528.669373 39.0 564.138184 42.0 581.801392 44.0 677.663391 43.0 680.216125 40.0 681.203613 40.0 796.697571 57.0 797.113586 77.0 797.160095 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352862 PEPMASS=337.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 188.1569 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ74_neg_1:scan:3996 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352862 SCANS=31323 56.860001 60.0 59.012798 999.0 71.012901 127.0 71.049004 77.0 78.9179 135.0 80.915901 140.0 86.922302 59.0 96.959 98.0 100.418503 54.0 165.298996 57.0 166.991898 92.0 169.102798 67.0 193.008499 139.0 193.123703 82.0 204.988297 116.0 205.160095 164.0 213.013199 77.0 219.235703 428.0 231.175995 58.0 232.983505 127.0 249.186707 176.0 256.983612 120.0 261.150513 74.0 275.201385 133.0 276.98819 72.0 277.181488 377.0 289.556091 57.0 293.17749 169.0 293.212891 618.0 303.168488 62.0 305.139709 61.0 316.983704 82.0 337.128693 101.0 337.165009 411.0 337.202606 922.0 337.246399 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352863 PEPMASS=647.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 391.3731 Da; putative annotation: N/A; putative formula: C23H45N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_48:scan:14570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352863 SCANS=31324 255.231094 751.0 256.099915 152.0 256.237305 892.0 408.246307 130.0 647.468323 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352864 PEPMASS=499.703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 306.6675 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-B-CC:scan:7777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352864 SCANS=31325 59.012299 199.0 59.066799 94.0 66.302498 75.0 72.9916 592.0 75.007202 418.0 85.027901 351.0 85.257004 86.0 92.106903 104.0 92.111504 126.0 95.012703 124.0 100.986603 395.0 103.002403 924.0 109.238701 84.0 113.023102 999.0 116.981903 126.0 123.306503 80.0 124.158096 82.0 175.024307 162.0 193.035294 105.0 208.242706 106.0 439.322601 185.0 465.898285 91.0 495.50119 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352865 PEPMASS=415.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone (delta mass: 120.0179 Da; putative annotation: N/A; putative formula: C3H8N2O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_79:scan:12078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352865 SCANS=31326 196.630295 74.0 236.048096 169.0 277.095612 184.0 278.096313 999.0 381.06189 459.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352866 PEPMASS=681.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 178.24 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3652 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352866 SCANS=31327 57.033798 151.0 59.012901 690.0 61.987301 60.0 69.0336 113.0 71.012901 295.0 72.992104 251.0 73.028603 184.0 75.007797 66.0 85.028397 272.0 87.007896 169.0 87.044296 108.0 89.0233 144.0 93.033699 66.0 95.012901 132.0 97.028503 132.0 99.007698 547.0 99.0439 101.0 101.0233 189.0 109.0289 78.0 111.007797 70.0 112.984703 59.0 113.023399 273.0 119.049301 422.0 123.044296 60.0 137.023804 111.0 141.018295 448.0 145.029099 112.0 159.029495 98.0 163.0392 614.0 257.153412 68.0 273.150696 107.0 289.144104 67.0 291.159912 422.0 301.179199 61.0 315.196899 197.0 321.207214 129.0 331.191803 999.0 332.195709 258.0 333.207001 307.0 347.188385 145.0 349.202393 695.0 350.204895 154.0 351.217896 200.0 365.201294 176.0 366.204498 69.0 367.212311 110.0 485.160889 92.0 489.321106 451.0 490.327301 146.0 681.401917 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352867 PEPMASS=727.622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.5662 Da; putative annotation: N/A; putative formula: C36H72N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:5429 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352867 SCANS=31328 78.958199 125.0 83.012802 32.0 85.028702 100.0 87.0075 54.0 89.017097 41.0 89.023499 999.0 89.029999 32.0 90.026802 63.0 95.012703 59.0 101.023399 797.0 102.026497 80.0 113.023399 404.0 114.026703 63.0 119.033897 171.0 120.037201 24.0 131.034103 45.0 143.033707 62.0 152.994995 274.0 161.044403 55.0 179.054901 34.0 215.818298 29.0 215.838699 25.0 255.233002 26.0 261.780487 19.0 263.238403 21.0 280.453888 17.0 281.246887 125.0 282.280396 23.0 283.263397 444.0 284.266998 41.0 305.247589 121.0 306.250397 98.0 307.263885 127.0 308.296387 33.0 309.273804 87.0 325.290894 24.0 437.265015 21.0 565.537903 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352868 PEPMASS=280.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-GLUCOSE (delta mass: 101.0552 Da; putative annotation: N/A; putative formula: C3H7N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352868 SCANS=31329 59.0158 224.0 71.016602 150.0 71.029198 102.0 73.040802 55.0 89.024101 145.0 89.0336 31.0 90.034798 31.0 99.045403 145.0 100.0532 49.0 101.024002 98.0 102.0243 82.0 113.023598 241.0 117.055 123.0 118.057297 53.0 119.0364 247.0 121.040199 36.0 178.023895 237.0 192.027893 90.0 193.046204 169.0 193.069901 45.0 193.133194 90.0 207.010101 35.0 208.021606 47.0 221.036499 192.0 280.115387 514.0 280.138611 81.0 280.237915 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352869 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352869 SCANS=31330 57.033501 116.0 59.012798 320.0 64.411499 73.0 69.0336 177.0 71.012901 223.0 72.992104 332.0 73.028702 391.0 75.007698 310.0 78.950203 85.0 81.0336 106.0 83.049301 112.0 85.028397 346.0 87.007698 255.0 87.044098 182.0 89.0233 109.0 97.028801 94.0 97.064796 96.0 99.044098 200.0 101.023499 218.0 109.028503 102.0 109.064697 102.0 111.043701 184.0 113.023598 138.0 113.0597 124.0 114.974403 78.0 115.039299 130.0 123.044403 205.0 125.023201 152.0 125.060303 195.0 127.039101 156.0 129.055099 141.0 137.059799 181.0 139.074997 107.0 141.055206 140.0 145.636703 76.0 153.055099 112.0 158.946198 73.0 177.091003 89.0 188.108902 99.0 219.419693 445.0 239.097107 77.0 244.218903 72.0 273.132996 110.0 275.105194 243.0 275.139587 114.0 283.124908 98.0 301.091187 158.0 301.127808 196.0 319.098114 589.0 319.138092 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352870 PEPMASS=446.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 285.1053 Da; putative annotation: N/A; putative formula: C14H15N5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089731:Spool_MS2_NEG:scan:6480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352870 SCANS=31331 59.0135 123.0 71.014 165.0 72.008904 201.0 72.348999 82.0 73.906403 71.0 74.024597 269.0 85.028999 110.0 94.640602 81.0 101.024101 75.0 104.035202 999.0 113.0242 346.0 139.117996 75.0 159.708099 77.0 161.044998 166.0 304.729797 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352871 PEPMASS=742.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 549.4416 Da; putative annotation: N/A; putative formula: C32H60N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:5490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352871 SCANS=31332 57.033501 148.0 57.660301 143.0 59.012798 500.0 60.459099 165.0 61.987301 262.0 62.808899 154.0 62.823502 158.0 66.756798 155.0 69.026703 142.0 71.012703 652.0 72.992203 229.0 74.4729 195.0 75.007797 483.0 78.9179 452.0 80.915901 485.0 80.964203 219.0 85.028503 456.0 87.007896 250.0 89.023399 350.0 99.007599 239.0 99.044098 153.0 99.924896 204.0 101.023399 179.0 102.326797 155.0 103.0755 172.0 110.666199 144.0 112.424202 177.0 113.023804 669.0 115.919998 207.0 116.927597 626.0 126.904198 999.0 154.995407 696.0 175.024506 183.0 176.266006 159.0 215.1651 508.0 218.691895 140.0 222.345703 146.0 261.201599 150.0 303.507996 282.0 322.942413 159.0 371.386414 145.0 458.312286 909.0 459.317596 188.0 498.306 337.0 499.203491 156.0 542.297424 209.0 556.355896 157.0 603.213928 172.0 665.444275 158.0 674.486511 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352872 PEPMASS=411.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 241.1165 Da; putative annotation: N/A; putative formula: C11H20N3O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352872 SCANS=31333 60.1861 10.0 60.756599 11.0 64.275398 11.0 66.018898 10.0 66.678703 11.0 75.7537 14.0 77.798798 12.0 80.454803 11.0 89.546402 11.0 89.879204 12.0 103.565498 11.0 104.493301 13.0 107.012703 37.0 108.0205 33.0 124.015198 29.0 136.015396 109.0 138.9272 13.0 151.002701 33.0 152.010696 84.0 164.010498 575.0 166.753799 17.0 177.018204 13.0 195.848694 11.0 196.000793 176.0 297.076599 23.0 309.076691 63.0 352.132385 35.0 367.154999 999.0 411.143799 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352873 PEPMASS=563.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 402.2259 Da; putative annotation: N/A; putative formula: C23H35N2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:GXYL3-NEG:scan:13972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352873 SCANS=31334 57.032799 67.0 59.012402 207.0 61.9869 887.0 69.330101 67.0 71.012398 312.0 73.028198 104.0 76.419701 73.0 78.454903 68.0 83.012398 168.0 85.028 204.0 87.007202 102.0 87.123001 73.0 89.023003 196.0 92.178398 145.0 101.023399 430.0 103.526802 64.0 112.984398 138.0 113.023201 134.0 146.964294 126.0 148.0979 78.0 157.010605 88.0 161.045502 93.0 233.029999 73.0 240.285904 81.0 371.207306 331.0 517.265991 999.0 518.26947 269.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352874 PEPMASS=651.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 502.2866 Da; putative annotation: N/A; putative formula: C28H42N2O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:9604 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352874 SCANS=31335 54.334801 10.0 55.0177 16.0 57.033199 19.0 59.012402 77.0 71.012299 94.0 73.027901 24.0 74.003197 10.0 78.957298 63.0 83.012199 12.0 84.514603 11.0 85.027802 114.0 95.0121 13.0 97.028297 17.0 99.006798 12.0 101.022797 79.0 109.064102 12.0 113.022697 482.0 114.221901 11.0 116.970596 14.0 125.150902 15.0 141.015503 34.0 143.033203 34.0 152.994003 86.0 157.085495 19.0 171.101196 66.0 187.096207 15.0 224.009995 11.0 225.112305 11.0 237.069 12.0 342.079102 10.0 381.238312 14.0 407.216614 16.0 407.277313 274.0 408.281494 13.0 409.233093 30.0 411.247589 26.0 427.243195 81.0 429.258789 999.0 430.263489 55.0 473.247009 55.0 501.282593 77.0 543.293274 24.0 569.328796 91.0 591.311401 801.0 592.316528 52.0 651.330383 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352875 PEPMASS=539.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040"" (delta mass: 198.057 Da; putative annotation: N/A; putative formula: C7H10N4OS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-37_NEG:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352875 SCANS=31336 167.035706 57.0 197.046097 82.0 227.093399 32.0 296.05249 16.0 311.076508 732.0 326.065796 25.0 341.089996 999.0 377.161011 213.0 479.161713 26.0 521.170105 51.0 524.155212 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352876 PEPMASS=421.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 203.065 Da; putative annotation: N/A; putative formula: C7H14N3PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352876 SCANS=31337 57.033298 45.0 59.012798 55.0 68.994698 124.0 71.049301 23.0 73.028503 23.0 83.049202 24.0 85.064796 19.0 87.044098 23.0 99.007599 186.0 109.028702 29.0 111.080399 18.0 112.984596 305.0 113.059799 20.0 125.096199 19.0 130.086502 138.0 137.023605 49.0 137.096298 29.0 139.075302 20.0 190.026306 39.0 218.0215 171.0 219.027802 24.0 219.489197 23.0 229.122894 20.0 245.037903 24.0 266.986694 20.0 278.986115 37.0 289.052307 27.0 298.993408 24.0 316.984497 30.0 319.062897 34.0 333.243988 19.0 340.986115 27.0 347.056091 24.0 349.10849 122.0 350.113312 34.0 354.206604 61.0 355.208496 23.0 359.261414 24.0 361.071106 24.0 362.07959 26.0 377.102997 999.0 377.224609 39.0 377.272797 37.0 378.107086 277.0 379.11499 56.0 379.239685 19.0 385.129303 76.0 386.133789 20.0 421.094391 355.0 421.262512 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352877 PEPMASS=553.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 50.0314 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ61_neg_1:scan:1778 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352877 SCANS=31338 54.834801 160.0 57.0336 316.0 59.012798 658.0 67.035698 140.0 69.0336 269.0 71.012802 230.0 72.992104 511.0 73.0289 207.0 73.659698 206.0 79.956398 301.0 80.964302 170.0 83.049103 361.0 84.0047 164.0 85.028702 393.0 87.007599 477.0 95.048798 202.0 96.959 429.0 97.028297 284.0 99.007896 193.0 100.237099 149.0 101.023201 179.0 101.060402 201.0 111.044403 205.0 113.023598 271.0 116.927696 821.0 125.060097 214.0 126.904297 465.0 128.837601 152.0 137.059601 277.0 139.075699 186.0 139.3508 165.0 151.075699 236.0 163.110397 164.0 177.055298 203.0 177.091507 218.0 191.106293 163.0 219.458405 999.0 303.144806 253.0 491.193787 209.0 509.194794 174.0 535.166687 171.0 553.195129 952.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352878 PEPMASS=726.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.6593 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SPC-WM_n:scan:5287 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352878 SCANS=31339 78.958298 105.0 83.013199 33.0 83.550697 25.0 85.028702 64.0 85.461502 27.0 87.007896 57.0 89.023598 999.0 95.012802 41.0 101.023697 871.0 103.713402 26.0 113.023697 485.0 119.034203 218.0 131.034195 38.0 143.033997 53.0 152.995193 211.0 161.045197 70.0 215.717804 49.0 215.738205 51.0 263.242096 35.0 279.23291 31.0 281.248108 127.0 283.264313 326.0 284.268188 89.0 305.043701 57.0 305.248413 484.0 306.252197 125.0 307.259796 95.0 308.297302 91.0 564.536926 139.0 618.049377 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352879 PEPMASS=279.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E11:scan:137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352879 SCANS=31340 53.5947 61.0 57.034 125.0 57.549099 60.0 59.0131 271.0 60.9035 76.0 75.008202 102.0 83.013397 314.0 84.652298 62.0 85.029198 162.0 91.918404 83.0 94.585602 75.0 96.969498 77.0 101.024498 86.0 109.123497 69.0 111.008797 983.0 112.907898 71.0 126.1063 75.0 140.680298 78.0 145.050903 999.0 173.046005 379.0 175.025497 162.0 180.650497 77.0 182.675507 72.0 184.350998 73.0 199.025299 498.0 237.030502 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352880 PEPMASS=686.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 507.1629 Da; putative annotation: N/A; putative formula: C30H27N3OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_1_1:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352880 SCANS=31341 59.016201 25.0 71.012497 15.0 113.024597 108.0 141.017197 44.0 143.033798 55.0 161.046005 134.0 179.056396 160.0 221.066101 294.0 222.071304 14.0 263.075287 119.0 332.097412 151.0 341.10849 51.0 383.121002 495.0 404.125488 148.0 413.137695 37.0 434.134094 192.0 485.143585 253.0 503.168488 62.0 515.164673 438.0 545.16687 225.0 575.172119 44.0 580.739502 22.0 596.19458 999.0 596.6828 34.0 624.687195 34.0 647.20752 117.0 665.208191 95.0 668.709717 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352881 PEPMASS=688.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 513.4393 Da; putative annotation: N/A; putative formula: C30H59NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:3281 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352881 SCANS=31342 52.655399 15.0 57.033501 30.0 59.012699 79.0 60.083199 13.0 68.9095 12.0 71.012901 274.0 72.992203 44.0 73.028297 13.0 73.274498 13.0 73.276901 14.0 75.007698 84.0 76.495399 33.0 85.028603 252.0 87.007797 99.0 89.023499 91.0 95.012802 18.0 99.007698 27.0 113.023804 444.0 129.018097 17.0 131.034805 14.0 136.445602 13.0 147.022903 13.0 148.167297 11.0 157.012802 20.0 169.158997 29.0 171.102997 19.0 175.024399 32.0 193.035004 32.0 214.108505 16.0 215.056702 13.0 215.163406 16.0 243.637604 14.0 254.095993 14.0 255.232498 16.0 291.495087 13.0 296.259796 24.0 299.043793 26.0 303.367798 142.0 314.269501 19.0 369.426788 14.0 386.145905 14.0 493.751007 15.0 494.423096 18.0 512.4328 77.0 590.612183 14.0 670.454285 37.0 688.468079 999.0 688.536072 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352882 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Camalexin (delta mass: 2.0797 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352882 SCANS=31343 156.807907 240.0 162.839905 500.0 164.836807 999.0 166.829803 157.0 185.008408 204.0 198.975601 74.0 199.042603 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352883 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C7H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352883 SCANS=31344 57.033699 157.0 59.012798 433.0 71.013 197.0 72.992203 399.0 73.028397 465.0 75.007698 174.0 81.033699 151.0 83.049202 196.0 85.028503 318.0 87.007698 363.0 87.043999 192.0 97.028397 217.0 99.044403 250.0 101.0233 236.0 109.028603 168.0 111.044197 170.0 113.023697 187.0 115.039101 156.0 121.065102 168.0 123.044098 211.0 124.039299 139.0 125.059799 182.0 135.080505 142.0 137.060196 216.0 138.055206 146.0 139.039398 153.0 147.081497 150.0 149.060394 152.0 167.071304 152.0 175.076004 237.0 175.112595 182.0 177.091904 143.0 179.070801 143.0 187.112 186.0 201.0914 184.0 203.107407 185.0 219.102097 145.0 220.302704 180.0 220.328506 270.0 229.086197 171.0 229.122803 218.0 231.1017 168.0 247.0979 193.0 247.134598 147.0 289.109192 166.0 291.125885 171.0 365.16449 169.0 367.14151 245.0 411.12149 999.0 411.170685 489.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352884 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 276.1368 Da; putative annotation: N/A; putative formula: C9H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352884 SCANS=31345 57.033699 161.0 59.012901 432.0 71.013 175.0 72.992203 526.0 73.028603 836.0 75.007896 262.0 83.013 156.0 83.0494 214.0 85.028603 269.0 87.007797 268.0 87.044403 251.0 95.0495 159.0 97.0289 351.0 99.008003 225.0 99.044502 216.0 101.023697 173.0 109.028702 169.0 111.044403 321.0 121.064903 184.0 123.044998 223.0 125.023201 134.0 135.0448 150.0 137.060104 304.0 139.039703 129.0 147.0811 144.0 167.070999 165.0 175.076706 149.0 177.055695 168.0 189.091599 140.0 201.091904 223.0 213.092606 141.0 215.108307 152.0 217.086807 192.0 218.545502 999.0 229.123001 153.0 231.102402 141.0 257.119598 170.0 257.152893 144.0 273.115387 140.0 275.128815 138.0 289.145294 208.0 301.111115 218.0 301.146088 176.0 303.165405 220.0 305.140106 129.0 315.159912 148.0 317.138092 157.0 359.149292 129.0 421.149689 193.0 453.177094 932.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352885 PEPMASS=389.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 224.0712 Da; putative annotation: N/A; putative formula: C10H13N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S1_W1:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352885 SCANS=31346 59.0163 180.0 85.067902 108.0 87.009102 145.0 94.979103 114.0 103.055298 59.0 119.052696 191.0 123.056396 86.0 128.990204 133.0 131.071396 870.0 139.0448 184.0 147.045395 779.0 151.025604 96.0 152.071106 192.0 165.020905 100.0 165.054703 938.0 165.102997 50.0 167.045197 76.0 167.087494 201.0 168.068298 101.0 169.017197 304.0 171.034698 866.0 175.089294 155.0 179.121399 209.0 185.017502 159.0 187.032501 160.0 205.134094 335.0 213.125107 114.0 221.0755 116.0 223.057098 175.0 223.141098 349.0 225.105392 117.0 229.039902 236.0 239.095993 241.0 243.006104 121.0 244.103806 91.0 257.029999 250.0 297.071411 336.0 299.081604 943.0 301.095795 304.0 329.060394 141.0 389.114502 999.0 389.199188 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352886 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 35.9946 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D189_NEG:scan:5420 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352886 SCANS=31347 56.2421 85.0 57.690201 84.0 58.805599 74.0 62.1647 93.0 66.989304 93.0 81.182503 88.0 83.0131 113.0 85.028702 273.0 87.008202 499.0 97.9786 87.0 111.008102 999.0 137.050903 101.0 159.295898 88.0 173.469406 287.0 191.018799 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352887 PEPMASS=623.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 462.1906 Da; putative annotation: N/A; putative formula: C18H34N6O2S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_3:scan:3730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352887 SCANS=31348 55.018002 168.0 59.012901 279.0 68.9683 120.0 71.012901 235.0 72.991798 170.0 73.028603 999.0 75.008003 179.0 78.958 400.0 79.956497 655.0 80.964401 880.0 81.762001 105.0 83.013 156.0 85.028801 225.0 87.007599 256.0 87.044197 241.0 95.049103 178.0 97.028297 256.0 97.063904 117.0 98.000397 131.0 99.007698 327.0 99.044296 165.0 101.023399 276.0 101.285797 106.0 109.065399 115.0 111.007797 209.0 111.043404 174.0 113.023201 196.0 115.9198 202.0 116.927696 231.0 125.0233 255.0 126.904503 259.0 137.060593 140.0 139.0392 238.0 143.034195 134.0 151.039795 132.0 151.076096 141.0 153.055801 152.0 160.841904 164.0 161.059494 113.0 163.075302 177.0 169.050095 126.0 177.055099 223.0 179.070999 224.0 203.069702 110.0 218.446503 684.0 218.473999 635.0 303.159485 245.0 359.144287 124.0 458.847595 113.0 623.220276 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352888 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 149.0212 Da; putative annotation: N/A; putative formula: C6H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352888 SCANS=31349 81.034599 26.0 83.013901 22.0 93.034599 76.0 107.013901 16.0 107.050301 52.0 109.029602 27.0 119.050301 79.0 121.029602 410.0 122.037399 19.0 123.045197 999.0 124.016602 46.0 125.024498 26.0 135.008804 18.0 135.045197 48.0 136.016602 14.0 137.024506 45.0 149.024506 13.0 150.032303 95.0 151.003693 45.0 151.0401 39.0 152.011597 83.0 163.003693 20.0 164.011505 13.0 164.047897 38.0 165.019302 46.0 166.027206 56.0 173.499603 13.0 177.019394 46.0 178.027206 35.0 179.035095 17.0 185.061005 16.0 186.068604 15.0 188.047897 181.0 191.035004 25.0 192.0065 43.0 192.042801 61.0 202.078796 72.0 203.071396 101.0 243.102707 51.0 253.050598 12.0 254.058304 23.0 269.081909 14.0 269.118286 30.0 285.098114 18.0 287.092407 506.0 299.092285 163.0 313.072296 37.0 313.108093 404.0 331.082214 39.0 331.1185 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352889 PEPMASS=895.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 684.321 Da; putative annotation: N/A; putative formula: C44H48N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352889 SCANS=31350 54.959202 61.0 55.017601 67.0 63.7995 55.0 68.931602 72.0 68.9347 110.0 68.996902 67.0 69.033302 81.0 71.012497 284.0 79.017601 207.0 83.012398 133.0 85.028099 186.0 89.023201 448.0 95.012604 116.0 97.028297 117.0 99.007599 956.0 101.0233 115.0 109.028503 64.0 113.023102 477.0 114.031303 91.0 116.927399 236.0 123.2388 56.0 124.015701 87.0 125.0233 199.0 143.033997 163.0 152.690094 60.0 157.0495 490.0 175.060303 114.0 190.334106 66.0 201.076202 92.0 215.092102 104.0 269.722412 73.0 425.668091 74.0 441.495209 79.0 495.194794 69.0 558.033997 62.0 567.263489 97.0 596.872925 85.0 627.280029 80.0 699.300415 135.0 701.321716 86.0 715.339417 157.0 743.335815 342.0 757.349121 541.0 771.364075 181.0 817.364319 146.0 849.391602 183.0 895.401611 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352890 PEPMASS=369.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 220.0963 Da; putative annotation: N/A; putative formula: C10H12N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352890 SCANS=31351 57.033501 208.0 59.012798 783.0 71.012703 648.0 72.991997 418.0 73.028397 297.0 75.007698 213.0 78.958 350.0 79.956497 134.0 80.964302 416.0 83.012802 145.0 85.028503 605.0 87.007698 347.0 89.023499 378.0 96.959198 469.0 97.028603 273.0 99.007599 308.0 99.9245 162.0 101.023399 521.0 103.919098 278.0 110.023697 166.0 111.044197 151.0 112.0392 207.0 113.0233 695.0 121.064903 152.0 123.044296 165.0 124.039398 168.0 125.023201 161.0 127.0392 217.0 131.034103 133.0 138.055099 143.0 140.034302 167.0 149.096497 170.0 150.055496 135.0 163.075806 196.0 165.0914 144.0 175.075897 165.0 175.112198 151.0 177.054901 132.0 177.0914 137.0 210.670898 182.0 219.102798 169.0 236.092697 150.0 324.109985 150.0 325.09201 179.0 368.07251 138.0 368.099915 520.0 369.045197 215.0 369.080414 999.0 369.120209 399.0 369.139587 254.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352891 PEPMASS=246.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""IS_GLUCOSE-1,2,3,4,5,6,6-D7"" (delta mass: 67.0028 Da; putative annotation: N/A; putative formula: C3HNO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_30.75:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352891 SCANS=31352 56.054199 37.0 57.964298 50.0 59.013699 238.0 60.016701 51.0 65.9981 80.0 68.998802 55.0 71.013298 153.0 72.007401 70.0 73.050499 127.0 74.023903 506.0 78.958 224.0 79.956001 170.0 87.055901 250.0 88.039497 62.0 92.925499 193.0 93.049103 88.0 94.925797 611.0 96.964401 81.0 101.018303 33.0 101.028999 50.0 103.055298 50.0 107.052399 345.0 108.019501 180.0 108.056702 60.0 113.071701 35.0 116.0466 107.0 116.066803 71.0 118.909401 270.0 121.031403 236.0 123.045502 183.0 123.065804 73.0 126.013298 74.0 128.034607 999.0 129.036194 75.0 129.058502 229.0 130.088196 132.0 135.025604 38.0 139.044296 39.0 140.071899 98.0 144.052399 40.0 147.045197 262.0 152.044998 51.0 152.994797 61.0 158.862793 62.0 159.927597 42.0 164.088898 42.0 166.019501 64.0 166.046402 117.0 174.858002 156.0 174.869598 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352892 PEPMASS=413.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 250.1325 Da; putative annotation: N/A; putative formula: C14H14N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001405:LIPNEG17MAR_52.3:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352892 SCANS=31353 53.041801 10.0 55.017399 39.0 57.036301 46.0 59.013901 418.0 69.033401 35.0 71.013496 123.0 73.030502 12.0 79.0168 19.0 83.0158 39.0 85.029099 277.0 85.044701 20.0 87.044998 40.0 97.032097 98.0 99.0494 21.0 109.028099 44.0 131.088104 33.0 133.066193 999.0 145.048599 64.0 147.075394 65.0 159.078995 45.0 169.106796 18.0 171.081406 28.0 175.094803 28.0 180.914398 29.0 183.009705 86.0 194.933304 20.0 200.028 30.0 205.159195 51.0 243.1987 89.0 247.171707 140.0 312.169708 100.0 326.189392 19.0 328.180298 154.0 328.197205 26.0 353.165985 53.0 353.187195 27.0 353.209015 40.0 413.211914 29.0 413.233398 43.0 413.270203 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352893 PEPMASS=527.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 334.251 Da; putative annotation: N/A; putative formula: C21H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:14605 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352893 SCANS=31354 50.673401 12.0 57.034401 28.0 58.587799 26.0 58.590401 39.0 58.701599 17.0 59.013901 211.0 61.988098 47.0 68.815903 185.0 68.998398 17.0 71.013901 155.0 72.992798 52.0 75.005302 16.0 75.008598 202.0 78.9589 25.0 79.973 14.0 81.724297 13.0 85.024803 15.0 85.029503 228.0 87.008904 83.0 89.024101 36.0 95.013496 49.0 99.008598 117.0 103.003403 18.0 105.111702 14.0 113.017403 22.0 113.024498 316.0 115.0037 22.0 117.019203 27.0 175.024597 56.0 205.070908 19.0 231.051605 17.0 249.061401 240.0 250.065094 43.0 267.072296 51.0 277.21701 741.0 277.244293 13.0 278.220215 143.0 279.013397 15.0 352.982086 23.0 445.810089 17.0 462.031097 18.0 509.271606 25.0 527.284729 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352894 PEPMASS=182.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 11.9921 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_2:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352894 SCANS=31355 108.020699 91.0 117.008102 12.0 122.023804 200.0 135.019302 12.0 138.018799 477.0 139.014099 24.0 152.021805 91.0 182.020798 999.0 182.059601 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352895 PEPMASS=428.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 253.0879 Da; putative annotation: N/A; putative formula: C13H12N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352895 SCANS=31356 57.034302 24.0 57.0392 13.0 59.013599 118.0 71.009903 17.0 71.013802 384.0 72.992996 80.0 75.008698 622.0 83.013702 18.0 85.029503 444.0 87.008698 157.0 89.024498 122.0 95.013702 45.0 96.9599 68.0 99.008797 42.0 103.003601 13.0 103.920403 44.0 113.024399 530.0 115.003304 18.0 115.9207 50.0 117.019501 114.0 123.901703 14.0 141.912994 22.0 143.071503 16.0 144.923798 41.0 152.895996 13.0 157.012802 91.0 171.947403 26.0 175.025406 23.0 178.920807 23.0 180.912903 12.0 193.036102 21.0 206.822693 12.0 223.919098 40.0 226.840897 20.0 233.877304 18.0 245.860306 18.0 247.013901 13.0 252.080399 42.0 263.8703 60.0 268.848602 17.0 270.8302 59.0 280.839508 12.0 291.884491 76.0 292.926605 47.0 298.293213 12.0 313.846313 15.0 316.817688 15.0 331.856903 15.0 360.914093 14.0 428.112091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352896 PEPMASS=344.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 43.9795 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_1:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352896 SCANS=31357 57.669601 11.0 59.484402 11.0 63.486599 11.0 74.958801 11.0 78.957497 376.0 79.955803 11.0 80.786301 12.0 82.648399 10.0 87.007301 38.0 90.008698 18.0 91.028397 16.0 92.926498 15.0 96.968002 999.0 103.918701 16.0 110.023201 33.0 116.926804 13.0 117.529297 10.0 119.033501 53.0 120.036598 17.0 123.754799 11.0 124.005798 139.0 126.001801 16.0 128.015106 14.0 128.034195 18.0 132.010605 39.0 132.029007 27.0 133.012604 20.0 137.393906 12.0 138.978104 64.0 146.044296 14.0 160.960403 31.0 166.0168 17.0 168.027298 14.0 168.990005 13.0 171.005203 12.0 172.556793 14.0 177.033295 40.0 190.971802 19.0 196.893494 57.0 198.999603 98.0 206.011597 17.0 211.000305 67.0 222.262497 13.0 244.986496 72.0 257.095215 46.0 300.032013 87.0 344.025299 59.0 344.064087 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352897 PEPMASS=479.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 242.1307 Da; putative annotation: N/A; putative formula: C16H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_20a_NEG:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352897 SCANS=31358 57.0336 320.0 59.012699 646.0 69.0336 214.0 71.012802 293.0 72.992104 404.0 73.028397 545.0 78.958099 215.0 79.956299 625.0 80.963997 646.0 83.049103 158.0 85.028397 301.0 87.007599 447.0 87.044197 169.0 95.049301 168.0 96.959 554.0 97.028603 236.0 99.008003 199.0 99.044197 181.0 101.023399 199.0 107.049301 167.0 109.064903 213.0 111.007797 177.0 111.044296 211.0 113.023598 215.0 116.927803 175.0 121.065201 208.0 123.044197 235.0 125.060402 199.0 126.904297 198.0 135.080994 168.0 147.0802 156.0 149.095703 178.0 161.096298 170.0 163.112595 158.0 165.091202 152.0 219.850403 326.0 243.139694 153.0 259.134094 155.0 271.169708 153.0 303.161407 181.0 315.196411 162.0 359.187897 181.0 373.203308 160.0 391.1745 261.0 391.219086 203.0 431.209808 298.0 435.153015 181.0 435.208191 366.0 479.146606 620.0 479.1987 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352898 PEPMASS=806.692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 627.636 Da; putative annotation: N/A; putative formula: C43H81NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-WM_n:scan:5788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352898 SCANS=31359 78.958298 30.0 83.012802 57.0 85.028503 113.0 87.007599 56.0 89.023499 999.0 89.029701 26.0 95.012703 68.0 95.377998 20.0 101.023499 855.0 101.031097 42.0 113.015404 31.0 113.023499 404.0 119.033897 191.0 131.034195 47.0 140.010803 33.0 143.033997 60.0 149.044495 18.0 161.044693 51.0 163.8405 20.0 167.051193 20.0 168.041901 35.0 179.055099 28.0 187.241699 19.0 235.205399 29.0 255.233002 97.0 261.223297 26.0 283.259094 28.0 305.038086 50.0 309.279999 35.0 331.263611 56.0 332.266815 54.0 359.24411 44.0 359.294891 766.0 360.298889 448.0 361.302185 273.0 361.3508 40.0 365.341705 65.0 388.358185 28.0 390.373505 93.0 406.372192 22.0 434.833313 20.0 446.301086 26.0 456.103699 20.0 463.302094 61.0 464.309906 83.0 644.602295 109.0 728.603088 23.0 758.977173 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352899 PEPMASS=367.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 174.0894 Da; putative annotation: N/A; putative formula: C8H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352899 SCANS=31360 55.018002 84.0 57.0336 163.0 59.012798 343.0 69.033401 89.0 71.012703 234.0 72.991997 276.0 73.028297 399.0 75.007698 999.0 81.0336 132.0 82.028801 78.0 83.012802 197.0 83.049004 118.0 85.028603 459.0 85.999802 138.0 87.007797 320.0 87.043999 115.0 89.023499 88.0 95.0494 125.0 97.028397 193.0 99.0075 400.0 99.0438 312.0 101.0233 252.0 109.028198 111.0 111.043297 82.0 113.023399 429.0 115.038803 255.0 121.028297 240.0 123.044098 135.0 127.0392 135.0 129.055099 77.0 131.034103 105.0 137.059204 90.0 138.055298 89.0 139.0392 381.0 150.054993 85.0 175.061005 117.0 177.076996 101.0 179.054993 126.0 189.039597 116.0 217.122894 114.0 220.230392 168.0 220.257507 259.0 243.101501 98.0 261.116211 75.0 291.09729 80.0 303.150085 76.0 305.110809 121.0 323.114807 221.0 349.098694 117.0 367.108704 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352900 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 103.0428 Da; putative annotation: N/A; putative formula: C7H5N)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089361:220429_DOM_Interlab_Study_neg_M_3:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352900 SCANS=31361 57.034401 167.0 59.013699 400.0 69.034302 50.0 71.013603 267.0 72.993103 55.0 73.029198 210.0 75.008698 93.0 79.957001 108.0 80.964897 220.0 83.013603 95.0 85.029503 311.0 87.0084 999.0 89.024399 167.0 95.013702 63.0 95.050003 51.0 96.9599 58.0 97.029602 109.0 99.008698 67.0 101.024498 115.0 102.933601 77.0 105.019096 74.0 109.029404 61.0 111.045303 63.0 113.024002 233.0 115.039597 51.0 121.029404 52.0 123.045197 62.0 125.024696 51.0 127.0401 52.0 129.018906 228.0 129.055893 108.0 130.939606 51.0 133.029495 124.0 133.077301 62.0 143.0345 71.0 147.298706 63.0 147.307404 90.0 147.315994 70.0 151.003799 105.0 158.970596 64.0 174.864304 88.0 174.954895 60.0 177.018707 233.0 177.055298 59.0 177.066696 91.0 177.103394 192.0 178.087906 53.0 193.014206 206.0 203.082306 64.0 221.093704 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352901 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 176.0839 Da; putative annotation: N/A; putative formula: C11H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352901 SCANS=31362 59.012901 293.0 69.0336 121.0 71.012802 154.0 72.992104 309.0 73.028503 326.0 75.007896 284.0 81.033699 95.0 83.012604 96.0 83.049202 127.0 85.028397 158.0 87.007797 313.0 87.0439 137.0 97.028503 179.0 98.024101 101.0 99.007797 127.0 99.044098 187.0 101.023697 134.0 107.049202 122.0 109.028503 97.0 111.044296 156.0 113.023697 283.0 115.039299 156.0 121.064598 127.0 123.043999 227.0 125.023804 185.0 125.059898 152.0 127.0392 98.0 137.059998 187.0 139.039597 162.0 139.076004 105.0 149.060196 114.0 151.075897 144.0 163.075607 149.0 167.070496 114.0 175.075897 100.0 179.070007 109.0 187.113403 102.0 189.092499 126.0 201.092697 96.0 203.071106 103.0 219.100693 137.0 225.702301 127.0 231.102997 112.0 233.118103 110.0 245.119003 100.0 263.091187 96.0 367.138611 151.0 377.131592 109.0 395.133301 119.0 413.145813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352902 PEPMASS=453.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 194.0425 Da; putative annotation: N/A; putative formula: C6H10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352902 SCANS=31363 50.699501 18.0 56.0835 18.0 59.8382 19.0 59.841 25.0 62.0653 24.0 62.389099 17.0 70.544601 22.0 77.2658 21.0 78.958603 424.0 85.029099 81.0 87.0084 32.0 89.0242 22.0 89.906998 23.0 95.013603 27.0 96.969398 223.0 101.0243 35.0 103.765602 22.0 108.902 43.0 110.899002 257.0 110.985199 999.0 112.896202 37.0 113.024399 237.0 130.147797 22.0 131.034805 45.0 155.126495 25.0 175.024597 55.0 179.056107 30.0 198.918198 29.0 211.351807 25.0 214.048401 29.0 216.928406 56.0 241.011993 30.0 243.018097 53.0 259.022614 85.0 273.037903 31.0 282.026306 26.0 299.703186 25.0 325.557404 27.0 333.058807 78.0 337.658997 26.0 355.088409 368.0 356.090912 65.0 400.885193 24.0 413.251587 27.0 440.742096 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352903 PEPMASS=467.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 290.1155 Da; putative annotation: N/A; putative formula: C16H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352903 SCANS=31364 57.0336 143.0 59.013 362.0 71.012604 174.0 72.992203 374.0 73.028603 292.0 75.007797 248.0 83.012703 133.0 83.0495 118.0 85.028702 233.0 87.007896 327.0 87.044502 129.0 95.049301 128.0 97.028503 244.0 99.008003 160.0 99.044296 211.0 101.023499 252.0 107.049599 124.0 109.0289 199.0 109.0653 129.0 110.024101 100.0 111.044296 205.0 112.039597 177.0 115.920197 132.0 116.927803 181.0 123.044502 119.0 124.039299 109.0 125.872902 113.0 128.034698 113.0 135.044601 105.0 137.059601 159.0 138.055298 104.0 139.039398 131.0 151.075394 153.0 162.838806 194.0 177.091293 103.0 199.112198 156.0 215.108002 114.0 225.750305 122.0 225.772293 108.0 227.109802 124.0 229.087708 128.0 231.104507 145.0 243.104202 158.0 269.121796 109.0 271.134796 104.0 289.11261 105.0 373.134094 131.0 423.16391 102.0 435.132294 188.0 467.155487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352904 PEPMASS=307.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 117.0313 Da; putative annotation: N/A; putative formula: C6H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:9727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352904 SCANS=31365 56.807598 27.0 59.5704 26.0 71.012802 47.0 72.992104 71.0 76.561096 30.0 81.7687 26.0 131.033997 439.0 134.036499 53.0 149.060196 30.0 160.016296 42.0 175.039505 999.0 191.070999 70.0 193.049896 307.0 221.904907 35.0 233.081802 35.0 235.061203 65.0 292.058105 176.0 302.138611 28.0 307.081299 366.0 307.114807 35.0 307.191406 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352905 PEPMASS=543.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 202.1003 Da; putative annotation: N/A; putative formula: C6H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352905 SCANS=31366 55.017899 135.0 59.013 194.0 67.017899 109.0 71.013 161.0 72.992203 208.0 73.028503 962.0 75.007797 206.0 78.917801 135.0 78.958099 192.0 79.956398 724.0 80.964104 999.0 83.013 123.0 85.028702 209.0 87.007797 218.0 87.044296 173.0 94.979897 111.0 95.049698 182.0 97.028603 200.0 99.007698 279.0 99.044502 135.0 101.023598 194.0 107.049599 193.0 109.028801 186.0 111.008003 222.0 111.044403 170.0 113.023201 275.0 113.060303 165.0 116.927597 142.0 123.044601 246.0 125.023804 233.0 125.060402 130.0 129.018707 113.0 137.060196 246.0 139.039597 186.0 145.049805 118.0 149.060303 144.0 149.096207 122.0 151.039398 178.0 151.076202 115.0 160.841705 178.0 161.060303 115.0 163.075699 134.0 167.070801 131.0 179.070999 144.0 181.049896 128.0 201.092804 143.0 218.785995 584.0 233.118103 117.0 303.162994 113.0 543.164185 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352906 PEPMASS=509.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.0741 Da; putative annotation: N/A; putative formula: C10H22N2O4S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352906 SCANS=31367 59.013302 399.0 71.013199 550.0 73.029297 89.0 83.013397 76.0 85.028999 135.0 87.008301 53.0 89.0243 368.0 93.034103 92.0 97.029404 46.0 99.0084 55.0 101.024498 394.0 108.0215 182.0 109.029503 41.0 111.008598 107.0 112.985901 42.0 113.024803 227.0 119.034897 40.0 121.029404 85.0 123.0084 83.0 123.045998 175.0 125.024597 75.0 131.035202 210.0 137.025101 360.0 138.031906 70.0 139.004303 44.0 139.040497 78.0 149.044907 160.0 152.012299 465.0 152.047806 348.0 153.055695 168.0 161.046204 87.0 166.026703 144.0 166.998795 52.0 167.035599 999.0 167.072495 402.0 168.006393 55.0 179.071304 84.0 181.014404 140.0 181.051193 195.0 182.023407 217.0 183.029205 427.0 191.055893 53.0 197.046997 502.0 233.066299 64.0 326.067902 81.0 327.07431 483.0 331.174713 142.0 341.087006 614.0 463.218201 682.0 509.179596 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352907 PEPMASS=345.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 152.9586 Da; putative annotation: N/A; putative formula: C2H7NO-1P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_4:scan:7037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352907 SCANS=31368 59.012299 999.0 71.012199 72.0 72.991501 73.0 78.957497 780.0 81.332802 50.0 85.027802 176.0 87.007401 64.0 96.967796 286.0 100.002197 100.0 101.000298 86.0 101.023102 94.0 110.861 48.0 113.022697 403.0 124.0056 204.0 141.015305 277.0 152.098007 48.0 171.100906 373.0 175.022995 84.0 183.003494 98.0 210.999207 123.0 263.938202 81.0 263.991302 388.0 264.124207 56.0 303.899994 114.0 346.054413 306.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352908 PEPMASS=433.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 76.0682 Da; putative annotation: N/A; putative formula: C7H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352908 SCANS=31369 57.0336 299.0 59.012699 558.0 71.012901 311.0 71.139198 124.0 72.992104 556.0 73.028702 417.0 75.008003 429.0 83.012901 151.0 83.049301 178.0 85.028297 529.0 87.008003 227.0 87.044296 176.0 95.0131 177.0 95.0494 122.0 97.028603 260.0 97.0653 129.0 99.008301 192.0 99.044296 417.0 101.0233 273.0 107.0495 141.0 109.028702 197.0 109.064903 192.0 111.007797 141.0 111.044296 354.0 113.023804 274.0 113.060402 148.0 115.039299 178.0 121.0653 173.0 123.044403 242.0 125.024101 141.0 125.059601 241.0 125.872597 170.0 127.039398 288.0 129.018707 200.0 135.043793 127.0 137.060196 146.0 139.038895 122.0 141.055099 143.0 143.033401 128.0 160.8414 141.0 165.055603 166.0 219.510101 858.0 303.156891 161.0 357.106995 118.0 365.120697 126.0 389.175903 170.0 397.149414 314.0 415.158203 197.0 433.115387 260.0 433.172791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352909 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 280.0951 Da; putative annotation: N/A; putative formula: C9H13N8OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_10:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352909 SCANS=31370 57.033501 307.0 59.012798 324.0 71.012703 230.0 72.991898 364.0 73.028503 476.0 78.958099 161.0 79.956299 287.0 80.964302 461.0 85.028198 279.0 87.007599 462.0 87.0439 215.0 97.028297 313.0 99.007698 154.0 99.043999 153.0 101.023399 236.0 107.049103 163.0 109.028801 199.0 111.007896 148.0 111.044601 164.0 113.0233 289.0 121.064903 191.0 123.044098 198.0 125.023399 179.0 125.059601 218.0 127.038696 193.0 135.043594 178.0 137.059998 173.0 149.059296 240.0 151.075897 173.0 163.0755 248.0 165.054993 158.0 167.069901 148.0 173.095901 151.0 175.075607 252.0 177.091293 223.0 179.070404 164.0 187.075195 148.0 189.090302 164.0 191.070694 173.0 191.106705 156.0 201.091904 191.0 205.086807 169.0 205.123795 149.0 223.846298 250.0 229.084503 164.0 261.112488 235.0 279.0896 150.0 399.125214 256.0 443.100403 999.0 443.172302 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352910 PEPMASS=479.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 138.057 Da; putative annotation: N/A; putative formula: C10H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352910 SCANS=31371 57.033501 200.0 58.8792 112.0 59.012798 395.0 69.033501 119.0 71.012703 294.0 72.992104 453.0 73.028397 455.0 75.007698 352.0 77.287903 110.0 78.917702 140.0 83.751099 105.0 85.028603 281.0 87.007698 446.0 95.049301 113.0 97.028503 257.0 98.022903 153.0 99.0075 192.0 99.044197 131.0 101.023598 152.0 107.0298 125.0 107.050003 117.0 111.007896 159.0 111.044197 215.0 112.039803 110.0 113.023399 157.0 113.059799 201.0 115.0392 205.0 116.927299 138.0 121.0644 155.0 123.044197 193.0 125.0588 149.0 135.044601 116.0 137.060806 166.0 139.4272 124.0 149.059799 138.0 151.038803 187.0 151.075104 180.0 155.070099 156.0 175.075806 126.0 178.085297 122.0 191.069504 121.0 201.090897 144.0 203.808395 102.0 220.111694 407.0 220.137405 259.0 359.494385 113.0 403.145111 157.0 417.160095 122.0 435.174286 125.0 479.159302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352911 PEPMASS=363.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 188.0495 Da; putative annotation: N/A; putative formula: C12H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352911 SCANS=31372 54.9044 13.0 63.112301 16.0 64.506302 15.0 65.659103 16.0 67.566597 16.0 71.013603 23.0 74.956596 16.0 85.024498 26.0 85.029503 604.0 86.045303 15.0 87.0084 34.0 90.173203 18.0 94.689598 17.0 95.013496 73.0 102.946899 17.0 111.008499 17.0 113.0242 197.0 114.487602 17.0 115.020599 39.0 125.023903 23.0 129.036407 28.0 131.015594 18.0 157.013702 155.0 157.030701 41.0 171.046997 41.0 175.023804 24.0 183.0457 23.0 187.040894 48.0 194.037598 22.0 201.057297 44.0 205.051605 35.0 227.882599 18.0 231.069595 21.0 234.230103 20.0 243.030304 28.0 247.062698 19.0 261.079193 47.0 273.042297 71.0 273.078705 188.0 275.058105 199.0 291.089813 239.0 301.073395 57.0 363.074188 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352912 PEPMASS=346.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040"" (delta mass: 104.0193 Da; putative annotation: N/A; putative formula: C7H5O-1P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4527 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352912 SCANS=31373 59.0135 90.0 60.016899 11.0 92.063499 16.0 135.045105 178.0 136.048294 136.0 151.076294 105.0 152.079697 103.0 196.069901 11.0 229.087601 14.0 230.090195 56.0 240.111298 54.0 241.087601 15.0 242.090302 80.0 257.118988 11.0 258.121185 137.0 259.181793 14.0 284.1026 50.0 301.10791 59.0 302.075409 15.0 302.083405 14.0 302.111511 999.0 306.259613 10.0 328.134613 23.0 346.101105 168.0 346.140411 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352913 PEPMASS=899.537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 736.4761 Da; putative annotation: N/A; putative formula: C41H68O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_15:scan:3853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352913 SCANS=31374 59.012402 999.0 71.012398 685.0 73.028 226.0 81.033096 92.0 81.930901 74.0 82.189697 78.0 85.028198 357.0 87.007301 164.0 89.023003 794.0 98.254601 75.0 101.023102 620.0 109.028297 472.0 112.9842 208.0 113.0233 170.0 120.574699 106.0 126.850304 89.0 127.039001 328.0 131.033493 826.0 145.050003 149.0 256.711212 88.0 284.270203 85.0 460.362701 91.0 763.171814 97.0 853.533875 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352914 PEPMASS=573.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 98.0591 Da; putative annotation: N/A; putative formula: C3H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096872_n:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352914 SCANS=31375 53.292301 65.0 54.261002 70.0 56.4608 80.0 59.010201 86.0 59.012501 999.0 60.081299 78.0 67.4132 77.0 73.028099 84.0 77.030197 78.0 82.718201 93.0 84.995499 82.0 89.0233 90.0 97.059097 83.0 97.690804 83.0 107.520203 90.0 108.152199 89.0 114.339699 96.0 136.015594 187.0 142.292099 94.0 145.085907 247.0 151.038803 750.0 165.055099 409.0 167.070206 196.0 181.0858 117.0 187.097504 167.0 195.065903 274.0 202.604095 94.0 206.362198 100.0 209.079498 220.0 343.117889 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352915 PEPMASS=477.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[(2,3-Dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:6892 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352915 SCANS=31376 59.012501 48.0 61.987 283.0 71.012497 29.0 92.175499 43.0 92.18 24.0 99.362602 21.0 103.918404 25.0 109.592903 20.0 112.447899 23.0 112.985397 28.0 119.9459 106.0 133.028397 179.0 135.044296 49.0 146.965103 118.0 147.423798 21.0 150.401001 19.0 160.966202 65.0 161.023407 999.0 162.026703 91.0 179.034195 139.0 204.955505 113.0 204.992599 57.0 244.1866 23.0 271.904999 26.0 278.617798 22.0 305.237091 24.0 324.328888 26.0 341.088409 322.0 342.089111 45.0 424.845612 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352916 PEPMASS=439.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 278.0434 Da; putative annotation: N/A; putative formula: C6H10N6O5S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352916 SCANS=31377 57.0345 257.0 59.013802 718.0 69.034599 170.0 71.014 492.0 72.993202 536.0 73.029701 360.0 75.008797 187.0 78.959198 355.0 80.965202 150.0 81.034698 146.0 83.014 189.0 83.0504 164.0 85.029602 547.0 87.008904 999.0 89.024597 175.0 95.014 186.0 95.0504 148.0 96.960297 923.0 96.969803 139.0 97.029602 182.0 99.009102 299.0 99.045403 194.0 100.040398 215.0 101.024498 262.0 107.050499 138.0 109.029701 171.0 111.008904 296.0 111.045303 218.0 112.040604 191.0 113.024597 573.0 123.045502 176.0 124.040703 150.0 125.024696 164.0 125.060898 124.0 127.040398 228.0 129.019394 247.0 135.0457 133.0 137.061005 147.0 138.056305 165.0 139.0401 149.0 143.035294 156.0 147.081696 130.0 201.128998 166.0 245.1185 168.0 351.109009 131.0 395.100098 178.0 395.137787 243.0 439.089691 542.0 439.128387 720.0 439.16391 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352917 PEPMASS=823.729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.6725 Da; putative annotation: N/A; putative formula: C45H89O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:6755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352917 SCANS=31378 83.012497 43.0 85.028503 108.0 87.007698 57.0 89.023499 999.0 89.0299 21.0 90.026497 64.0 95.012703 66.0 99.0075 19.0 101.023399 870.0 101.031097 37.0 102.026703 87.0 113.023499 456.0 114.0271 36.0 119.033798 163.0 123.258904 14.0 125.022903 16.0 131.034103 40.0 143.033401 77.0 149.044098 21.0 149.154297 14.0 161.044693 50.0 179.054504 18.0 237.222107 26.0 305.040314 49.0 305.080109 16.0 309.279388 137.0 378.371704 21.0 379.359314 53.0 380.357208 43.0 404.388 51.0 405.392395 91.0 421.384308 25.0 532.513611 16.0 613.619202 18.0 661.629089 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352918 PEPMASS=453.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 320.1757 Da; putative annotation: N/A; putative formula: C15H29O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16a_NEG:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352918 SCANS=31379 57.033501 366.0 59.012798 511.0 71.0494 148.0 72.991997 389.0 73.028198 372.0 78.958199 140.0 79.956596 177.0 80.964302 273.0 83.049202 150.0 85.028603 215.0 87.007698 381.0 87.044403 194.0 95.049202 159.0 96.959 267.0 96.968803 159.0 97.028503 149.0 97.065102 151.0 99.008102 169.0 99.044296 166.0 109.065002 191.0 111.044098 189.0 113.023598 140.0 113.059998 124.0 115.039101 122.0 123.0438 129.0 123.080803 164.0 127.0392 129.0 135.081207 189.0 139.075607 151.0 149.097 147.0 163.112396 156.0 165.091797 141.0 191.108002 132.0 201.127899 128.0 203.108307 129.0 215.143997 129.0 217.123199 122.0 218.736801 387.0 245.154205 139.0 259.170807 186.0 259.206604 135.0 303.197388 318.0 321.172394 126.0 321.208313 137.0 347.190002 250.0 365.200592 264.0 391.173492 261.0 409.190308 373.0 435.165802 227.0 453.176392 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352919 PEPMASS=545.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 339.0824 Da; putative annotation: N/A; putative formula: C13H17N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ra.ac._2-A,7_01_16856:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352919 SCANS=31380 45.3717 13.0 46.73 22.0 66.603203 15.0 66.799896 13.0 68.590599 14.0 68.935898 13.0 70.374397 13.0 82.170799 14.0 108.036102 13.0 110.808998 14.0 113.0243 19.0 114.911201 17.0 125.024498 53.0 132.037598 14.0 143.034698 17.0 145.030594 14.0 150.028702 19.0 151.034805 12.0 155.647797 20.0 159.051102 20.0 164.862 13.0 167.038101 14.0 171.007996 13.0 173.065994 17.0 175.0737 18.0 185.0578 27.0 186.067001 19.0 186.951797 14.0 187.081406 110.0 188.076706 27.0 189.052597 18.0 191.054001 22.0 201.054703 17.0 201.104202 14.0 202.046402 16.0 203.067703 83.0 204.076096 25.0 204.312393 18.0 205.086502 999.0 206.090195 106.0 218.056702 15.0 219.107605 40.0 223.051605 24.0 227.025208 13.0 233.069305 121.0 234.073395 42.0 265.089294 14.0 270.0271 13.0 271.139099 17.0 321.218689 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352920 PEPMASS=210.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 61.0324 Da; putative annotation: N/A; putative formula: C5H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352920 SCANS=31381 59.0168 953.0 59.0233 31.0 59.034199 62.0 63.965401 173.0 63.9776 141.0 64.974197 392.0 64.992996 22.0 73.030098 116.0 78.036301 119.0 80.0532 73.0 92.051598 999.0 93.051697 261.0 104.049698 110.0 106.067703 251.0 116.051399 146.0 124.001099 120.0 128.052307 122.0 130.065506 355.0 132.0439 93.0 132.053497 62.0 134.061295 219.0 135.062393 31.0 136.035294 32.0 136.042892 473.0 141.003098 803.0 146.061096 196.0 146.101196 65.0 148.117798 165.0 149.020599 33.0 150.058304 514.0 156.011398 186.0 181.019196 109.0 210.058899 59.0 210.075806 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352921 PEPMASS=163.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 55.0177 Da; putative annotation: N/A; putative formula: CHN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A2_Hilic_neg:scan:9020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352921 SCANS=31382 65.013901 341.0 65.998497 121.0 66.011398 96.0 67.029503 131.0 68.013199 44.0 76.969597 224.0 77.013702 40.0 80.015099 34.0 81.045197 113.0 82.008003 62.0 82.041901 204.0 83.014297 35.0 83.0271 45.0 89.015099 50.0 91.0168 124.0 92.024696 59.0 93.010597 29.0 93.036301 37.0 94.979698 59.0 98.964798 106.0 101.022697 123.0 101.060204 127.0 102.065804 58.0 103.060097 46.0 105.028999 31.0 108.054703 71.0 109.042397 64.0 118.038101 41.0 118.961304 75.0 119.025902 92.0 120.024498 92.0 120.060898 79.0 121.029198 46.0 121.052803 999.0 122.035103 34.0 122.969299 59.0 124.968803 51.0 134.995605 62.0 136.016403 107.0 136.051407 36.0 145.0448 37.0 148.050598 56.0 161.008194 73.0 162.892593 78.0 162.931793 29.0 163.005707 83.0 163.0298 127.0 163.048706 49.0 163.058304 83.0 163.116302 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352922 PEPMASS=646.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 453.4181 Da; putative annotation: N/A; putative formula: C28H55NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:3651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352922 SCANS=31383 56.9179 11.0 57.033501 19.0 59.013 95.0 71.012802 211.0 71.827599 35.0 72.992104 63.0 75.007896 75.0 83.597801 11.0 85.028503 203.0 87.008202 68.0 89.023399 73.0 95.013199 19.0 99.008202 30.0 101.023598 13.0 105.403801 11.0 105.959503 11.0 113.023804 367.0 117.018501 14.0 122.010002 12.0 123.063499 11.0 123.620903 12.0 131.033905 20.0 141.127899 24.0 175.024399 42.0 193.034897 20.0 212.165894 23.0 236.684097 12.0 239.237701 15.0 246.737 11.0 287.919189 12.0 303.362091 126.0 375.019897 12.0 452.408386 37.0 470.424103 60.0 607.604614 14.0 628.441528 25.0 646.451904 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352923 PEPMASS=547.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 219.0352 Da; putative annotation: N/A; putative formula: C3H5N7O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine90_Top10_NEG:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352923 SCANS=31384 71.012604 53.0 71.013199 88.0 71.013702 105.0 71.014297 76.0 72.991798 43.0 72.992401 78.0 72.992996 107.0 72.993599 86.0 72.994202 49.0 79.956703 43.0 79.957397 50.0 85.028 45.0 85.028801 79.0 85.029503 106.0 85.030296 84.0 85.030998 48.0 107.048103 85.0 107.049103 155.0 107.050201 214.0 107.051201 177.0 107.052299 104.0 113.022102 71.0 113.0233 129.0 113.024399 176.0 113.025497 143.0 113.026703 84.0 117.0345 53.0 117.035698 41.0 150.012802 70.0 150.014496 94.0 150.016296 76.0 150.018005 45.0 175.022903 48.0 175.025101 55.0 187.002106 65.0 187.004501 121.0 187.006897 173.0 187.009399 154.0 187.011795 94.0 328.097504 56.0 328.10321 63.0 328.108795 44.0 371.085999 124.0 371.092804 392.0 371.099487 714.0 371.106293 999.0 371.113098 853.0 371.119904 514.0 371.126709 201.0 371.133514 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352924 PEPMASS=244.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 67.036 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352924 SCANS=31385 55.0177 84.0 59.014099 831.0 60.0186 337.0 66.035004 92.0 80.916603 102.0 82.030197 411.0 96.009003 556.0 97.0187 112.0 98.0252 281.0 113.023499 80.0 118.067596 123.0 125.035896 762.0 130.089203 194.0 135.057999 88.0 137.035202 620.0 138.041794 511.0 142.063797 406.0 153.066605 999.0 154.0681 846.0 156.1026 260.0 168.042694 245.0 170.060394 99.0 178.063599 278.0 183.064606 307.0 184.053101 205.0 196.066193 106.0 198.098099 160.0 226.087402 427.0 227.049301 171.0 244.099701 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352925 PEPMASS=261.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 128.0869 Da; putative annotation: N/A; putative formula: C6H13N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090798:Mo22_0131:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352925 SCANS=31386 75.008003 117.0 78.918404 78.0 78.958603 131.0 79.956802 165.0 80.964699 255.0 83.049599 61.0 85.029297 83.0 87.0084 234.0 95.049896 71.0 96.959702 168.0 99.045097 76.0 101.024101 103.0 111.045197 60.0 111.081902 66.0 113.060799 80.0 115.039803 153.0 115.985397 58.0 123.081703 76.0 127.077103 67.0 129.055496 80.0 131.050201 103.0 137.060501 111.0 139.039398 66.0 139.076294 59.0 141.092804 74.0 145.029495 196.0 153.091507 80.0 155.071198 82.0 155.107407 105.0 166.026993 220.0 173.024399 147.0 173.060104 193.0 173.072296 478.0 173.094803 67.0 174.092499 116.0 181.086899 138.0 185.079605 62.0 199.097702 248.0 202.197601 60.0 202.221893 52.0 217.015396 143.0 217.048996 113.0 217.063599 149.0 217.099792 227.0 243.088196 263.0 260.983398 196.0 261.0448 722.0 261.078491 262.0 261.09671 999.0 261.131409 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352926 PEPMASS=297.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 10.1361 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085508:UDN_BG_B_P_Blank_L_004_NEG_07Oct16_Lola-WCSH8005:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352926 SCANS=31387 85.192001 29.0 99.180801 25.0 111.201698 74.0 123.181801 14.0 127.170197 85.0 137.264404 47.0 139.189301 26.0 141.199997 37.0 151.180405 17.0 153.340897 22.0 155.192307 42.0 159.1185 30.0 165.119003 66.0 167.115005 69.0 169.091202 19.0 175.206497 15.0 177.194107 51.0 179.232101 27.0 183.125397 40.0 185.108795 28.0 191.145798 77.0 193.196701 103.0 195.197906 87.0 197.125305 56.0 199.152603 122.0 207.118607 16.0 209.301895 98.0 211.222 30.0 215.213699 115.0 223.2733 81.0 225.230896 126.0 227.273804 14.0 229.238205 15.0 235.220703 200.0 237.240295 164.0 238.177094 36.0 239.177597 173.0 251.267593 28.0 253.200302 999.0 253.964096 47.0 255.290802 144.0 256.150391 26.0 259.10141 23.0 261.195587 15.0 267.268311 26.0 269.087891 91.0 270.364899 43.0 274.81601 16.0 279.152802 616.0 297.47699 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352927 PEPMASS=215.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 25.0785 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:12_Lab_33_M_Neg_MS2_2_28_07_2021:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352927 SCANS=31388 55.0144 149.0 57.0345 149.0 81.036499 149.0 97.999702 149.0 116.999397 149.0 121.105499 149.0 126.912804 149.0 129.228104 149.0 129.789001 149.0 139.112396 425.0 139.117203 149.0 139.243607 149.0 143.685501 149.0 153.125595 149.0 153.126801 149.0 154.129807 149.0 156.054993 149.0 158.906693 149.0 169.158096 149.0 170.866394 149.0 171.082596 149.0 171.137299 999.0 171.139999 999.0 171.145294 149.0 171.154694 149.0 171.166702 149.0 172.042206 149.0 187.084106 149.0 197.117599 276.0 215.130005 149.0 215.134506 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352928 PEPMASS=362.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arg-Phe (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:29_b3t2_Nrp:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352928 SCANS=31389 51.322498 15.0 58.028702 17.0 69.2985 17.0 72.008003 22.0 113.071198 62.0 127.087303 18.0 127.484802 22.0 130.097794 451.0 147.044495 289.0 154.097794 104.0 155.082001 81.0 155.093796 40.0 159.042694 15.0 164.070999 999.0 169.109604 54.0 172.108002 950.0 180.077698 49.0 197.104904 52.0 198.968994 17.0 200.1073 36.0 214.130493 111.0 231.407501 19.0 234.160995 486.0 259.156891 33.0 276.171997 227.0 301.168396 22.0 308.462402 19.0 318.192291 36.0 320.162994 88.0 345.157806 228.0 362.183411 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352929 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S72_neg_2:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352929 SCANS=31390 57.033699 183.0 59.012901 618.0 71.012802 436.0 73.028603 280.0 75.007797 179.0 78.918297 163.0 78.9851 179.0 79.956299 239.0 80.964302 673.0 83.0494 202.0 85.028397 378.0 87.007896 204.0 97.028603 342.0 99.044502 291.0 101.023903 210.0 109.029099 292.0 109.065102 217.0 111.019203 376.0 111.044197 222.0 113.023903 197.0 115.039299 163.0 123.0811 221.0 125.059998 298.0 127.039398 179.0 137.060196 215.0 139.075897 176.0 149.059799 161.0 151.076096 168.0 205.064606 148.0 216.157394 160.0 219.165894 552.0 219.191498 308.0 225.1129 160.0 299.114594 331.0 299.151093 513.0 327.133911 215.0 345.062988 339.0 345.102386 999.0 345.153687 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352930 PEPMASS=595.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 432.1796 Da; putative annotation: N/A; putative formula: C24H24N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_6:scan:3535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352930 SCANS=31391 55.017899 151.0 59.012699 269.0 71.012604 159.0 72.991898 171.0 73.028397 999.0 75.007698 180.0 79.956299 508.0 80.964104 774.0 81.033501 141.0 83.012802 112.0 85.028503 163.0 87.0075 241.0 87.044098 154.0 95.049202 193.0 97.028198 258.0 99.0075 251.0 99.043999 150.0 99.9245 146.0 101.023499 224.0 107.049202 105.0 109.028297 157.0 111.007301 161.0 111.043999 183.0 113.0233 184.0 113.0597 145.0 115.919701 170.0 116.927299 250.0 121.064796 162.0 123.044098 242.0 125.023399 230.0 125.060402 116.0 135.044296 188.0 137.060196 160.0 139.038895 194.0 139.075302 149.0 145.050201 106.0 149.059799 126.0 151.075699 147.0 153.054703 210.0 161.060593 112.0 163.075699 111.0 165.054794 129.0 179.070908 213.0 181.049606 110.0 193.085907 128.0 218.6474 285.0 218.674698 379.0 303.131104 114.0 303.165802 119.0 595.209595 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352931 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 40.0 eV (delta mass: 170.0849 Da; putative annotation: N/A; putative formula: C11H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Mixte_100uM_NEG_09:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352931 SCANS=31392 58.004601 19.0 59.009899 12.0 59.0126 123.0 68.1035 19.0 71.012604 227.0 72.991997 43.0 85.028 17.0 87.0075 16.0 89.017799 11.0 89.0233 265.0 99.924698 18.0 101.0233 44.0 113.023499 31.0 115.919296 11.0 116.049797 40.0 116.927299 14.0 119.033798 19.0 126.889801 14.0 127.872398 20.0 128.880005 20.0 129.878494 56.0 131.034195 47.0 142.065399 62.0 143.060699 69.0 144.865494 10.0 149.044998 57.0 156.081406 11.0 159.091995 33.0 169.076401 68.0 171.092194 37.0 172.8703 13.0 173.868607 28.0 181.076599 18.0 183.0923 871.0 197.108002 120.0 199.850693 22.0 207.092102 52.0 225.103195 350.0 231.113495 23.0 275.150513 23.0 276.785889 18.0 285.122589 12.0 321.14621 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352932 PEPMASS=426.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cefaclor (delta mass: 60.1764 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352932 SCANS=31393 91.052002 203.0 147.046402 258.0 192.067703 922.0 242.192505 497.0 346.247589 198.0 366.033813 102.0 390.241089 999.0 426.178986 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352933 PEPMASS=463.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 106.1591 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081049:OMICS_ICL104_Cal04_24hr_3_PLipid_030_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:7412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352933 SCANS=31394 126.0867 26.0 134.217606 14.0 142.902695 18.0 157.1745 44.0 187.3284 46.0 213.185593 22.0 215.212097 23.0 247.917404 29.0 270.753998 35.0 272.151794 17.0 281.085785 43.0 299.020294 40.0 301.2052 22.0 327.188507 44.0 328.268799 45.0 349.189301 60.0 352.444885 25.0 356.416107 81.0 357.166595 59.0 359.029114 16.0 365.609192 42.0 373.342194 77.0 375.282196 68.0 381.395294 664.0 400.409607 31.0 401.36441 27.0 403.309113 999.0 405.160614 62.0 409.243195 26.0 417.324585 25.0 418.109589 120.0 419.384094 109.0 429.461212 24.0 432.529785 43.0 435.0177 51.0 437.623108 55.0 445.345215 271.0 446.261902 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352934 PEPMASS=591.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 380.1629 Da; putative annotation: N/A; putative formula: C15H30N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352934 SCANS=31395 59.012299 673.0 63.6003 146.0 69.591599 168.0 71.012398 820.0 73.028099 175.0 80.524803 166.0 89.022903 999.0 96.7034 217.0 101.028702 159.0 117.594299 211.0 125.023003 433.0 131.033707 282.0 204.834305 192.0 208.126999 183.0 211.081497 198.0 293.084412 253.0 297.15329 326.0 342.297699 204.0 493.174591 216.0 516.461609 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352935 PEPMASS=533.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.2043 Da; putative annotation: N/A; putative formula: C15H28N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ135_neg_1:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352935 SCANS=31396 57.033798 406.0 59.012901 587.0 59.247799 140.0 69.033699 169.0 71.0131 223.0 71.336098 151.0 72.992203 384.0 73.028702 356.0 78.917999 184.0 79.956299 306.0 80.916 227.0 80.964203 239.0 83.049301 381.0 85.028297 284.0 87.007797 329.0 95.049202 185.0 96.959099 532.0 97.028503 215.0 99.044296 185.0 101.023399 170.0 107.049103 167.0 109.0653 175.0 111.044403 155.0 113.060204 183.0 115.0392 139.0 116.927597 165.0 121.0653 234.0 125.059799 181.0 126.904404 520.0 135.081604 199.0 137.060806 147.0 139.075699 149.0 149.059998 185.0 149.096893 220.0 153.054596 138.0 160.841599 177.0 163.075699 237.0 165.091202 164.0 177.091095 162.0 187.075806 145.0 225.234695 168.0 225.256302 167.0 255.142303 164.0 278.998993 145.0 289.863403 148.0 321.225891 151.0 357.204895 160.0 445.21991 184.0 489.256195 749.0 533.224792 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352936 PEPMASS=333.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLELACTIC ACID (delta mass: 128.9736 Da; putative annotation: N/A; putative formula: C2N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Contacto:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352936 SCANS=31397 68.995499 14.0 72.008598 41.0 73.040199 36.0 74.0242 31.0 116.042999 10.0 116.050499 188.0 127.9664 138.0 130.065994 999.0 142.066101 58.0 159.092804 10.0 173.971695 85.0 203.082596 54.0 213.0345 327.0 232.028503 73.0 241.029297 83.0 257.024109 11.0 259.039886 78.0 265.120789 12.0 287.034698 516.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352937 PEPMASS=882.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.537 Da; putative annotation: N/A; putative formula: C39H65N11O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SFG-WM_n:scan:6966 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352937 SCANS=31398 76.8386 31.0 83.012802 47.0 85.028702 72.0 87.007896 57.0 89.023499 999.0 95.012802 59.0 95.685997 31.0 101.023499 891.0 101.030899 50.0 103.416901 29.0 113.023499 413.0 119.033897 281.0 131.033997 51.0 131.644302 30.0 143.0336 94.0 145.583099 29.0 149.0439 35.0 149.396301 34.0 161.044601 62.0 215.783997 34.0 215.803696 50.0 262.650909 35.0 263.237396 47.0 329.078705 35.0 393.371704 48.0 418.400604 40.0 674.641602 117.0 728.960571 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352938 PEPMASS=724.607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 545.551 Da; putative annotation: N/A; putative formula: C33H67N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SPC-WM_n:scan:4540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352938 SCANS=31399 78.957901 32.0 83.012901 61.0 85.028702 103.0 87.007698 46.0 88.313103 17.0 89.023598 999.0 89.0289 18.0 89.029999 32.0 89.383202 14.0 95.012901 53.0 99.008698 18.0 101.023598 800.0 101.031197 32.0 113.023598 409.0 119.033997 201.0 131.033997 40.0 143.034195 47.0 152.9953 87.0 161.044998 61.0 165.5634 15.0 174.229401 15.0 179.053894 16.0 221.647003 16.0 235.206406 42.0 244.123199 14.0 261.221008 32.0 265.251099 23.0 280.988312 18.0 281.248291 63.0 282.281311 35.0 283.264404 207.0 284.266815 55.0 305.020996 30.0 305.0578 34.0 305.247009 23.0 308.296295 100.0 473.423187 18.0 500.320709 20.0 532.516113 23.0 562.521301 125.0 635.672729 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352939 PEPMASS=325.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 130.0787 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S11_neg_1:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352939 SCANS=31400 57.033798 239.0 59.012901 329.0 71.012901 171.0 72.992302 147.0 73.028503 165.0 83.0495 163.0 85.028702 242.0 87.008003 223.0 95.049599 128.0 97.028999 169.0 99.007797 125.0 99.044296 189.0 109.029404 127.0 109.064697 151.0 111.044502 232.0 113.023399 151.0 113.059601 129.0 123.044701 209.0 123.081001 155.0 125.060303 241.0 135.044495 162.0 135.081406 147.0 137.060501 291.0 147.081299 133.0 149.060104 149.0 149.096603 193.0 151.076004 248.0 163.076202 196.0 165.092499 165.0 167.070999 130.0 175.076096 155.0 175.112595 174.0 177.054596 146.0 177.0914 195.0 179.070801 127.0 189.092194 153.0 191.1082 220.0 193.087494 166.0 201.091599 152.0 201.128998 157.0 205.087097 184.0 219.102295 308.0 245.118805 132.0 263.09491 205.0 263.130798 262.0 281.10379 182.0 281.139008 141.0 325.092896 770.0 325.13089 999.0 325.179413 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352940 PEPMASS=529.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)-rel- (delta mass: 276.1349 Da; putative annotation: N/A; putative formula: C10H21N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:73:scan:4037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352940 SCANS=31401 112.987396 43.0 186.657501 12.0 209.153595 999.0 248.432999 11.0 253.144806 116.0 441.30011 21.0 485.290314 99.0 529.278687 211.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352941 PEPMASS=539.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 196.1108 Da; putative annotation: N/A; putative formula: C12H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352941 SCANS=31402 55.475101 62.0 56.196899 58.0 56.536701 67.0 57.4799 59.0 59.012501 206.0 69.033203 146.0 71.012398 302.0 71.4533 73.0 73.399902 67.0 85.028397 82.0 89.023102 400.0 89.4002 64.0 95.049103 81.0 101.023102 282.0 110.637299 73.0 113.023201 87.0 116.926903 78.0 119.033798 226.0 123.043404 86.0 129.634903 70.0 135.782196 77.0 137.059906 106.0 139.111801 326.0 143.903198 73.0 153.054901 223.0 159.783401 71.0 165.076004 356.0 183.101898 999.0 185.117096 228.0 197.119095 117.0 211.358505 77.0 225.111496 105.0 246.145599 86.0 273.276886 75.0 309.118286 367.0 325.115387 99.0 327.129608 679.0 493.22821 474.0 536.753418 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352942 PEPMASS=491.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352942 SCANS=31403 50.978001 36.0 51.612499 34.0 59.012501 319.0 62.2798 37.0 71.012497 267.0 72.991096 49.0 74.023201 41.0 77.487198 40.0 85.027702 54.0 89.022903 555.0 91.796799 61.0 91.802498 75.0 95.926201 37.0 96.783997 37.0 99.007103 56.0 101.023102 213.0 109.028397 56.0 113.022797 128.0 113.179802 36.0 119.033501 134.0 121.028099 173.0 122.035599 101.0 123.0438 856.0 139.038803 234.0 149.0233 999.0 151.039093 69.0 154.026001 61.0 157.940598 47.0 167.033493 555.0 179.055298 102.0 191.034103 111.0 209.044495 849.0 218.4832 45.0 239.055695 479.0 269.066803 104.0 300.633392 48.0 325.905701 54.0 341.105194 72.0 409.098389 45.0 409.248291 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352943 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 140.0838 Da; putative annotation: (1-Hydroxycyclohexyl)acetic acid; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352943 SCANS=31404 57.033501 339.0 59.012798 999.0 71.012802 79.0 72.992104 39.0 73.028503 108.0 75.007698 29.0 83.012703 28.0 83.0494 34.0 85.028503 99.0 87.007698 379.0 87.0439 32.0 89.023598 41.0 97.064796 143.0 99.043999 60.0 101.0233 69.0 109.064796 30.0 111.043999 34.0 113.0233 25.0 113.059799 65.0 115.039001 120.0 123.080299 27.0 125.060097 55.0 125.095901 28.0 127.039101 49.0 127.0755 54.0 129.054794 60.0 137.095901 29.0 139.075394 53.0 141.091507 41.0 143.070404 74.0 147.028503 33.0 151.075104 26.0 153.091705 34.0 155.070404 42.0 157.049896 58.0 167.106995 60.0 169.086502 55.0 183.101395 26.0 211.099197 37.0 211.133408 190.0 213.077896 86.0 213.1129 281.0 215.091904 40.0 219.595306 26.0 229.106995 42.0 229.143906 28.0 255.086807 30.0 255.122803 51.0 273.098206 110.0 273.133698 627.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352944 PEPMASS=306.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:2317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352944 SCANS=31405 53.143299 46.0 55.861801 46.0 57.194901 44.0 59.012699 999.0 61.987202 61.0 64.043701 42.0 69.165703 54.0 70.3293 42.0 71.012703 480.0 72.991798 52.0 73.552101 45.0 74.023598 68.0 85.028297 106.0 87.525398 42.0 87.9412 44.0 89.023201 355.0 89.455902 43.0 92.561203 46.0 99.055199 60.0 101.023201 136.0 104.3862 44.0 109.559196 52.0 113.023201 159.0 119.033798 73.0 122.023598 725.0 128.033997 236.0 138.774399 42.0 141.065704 47.0 143.044998 212.0 153.065598 49.0 182.871201 42.0 199.3349 53.0 210.087296 62.0 218.877304 84.0 218.884796 80.0 278.757507 46.0 303.446411 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352945 PEPMASS=783.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 602.3461 Da; putative annotation: N/A; putative formula: C27H50N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_13RF4435_NEG:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352945 SCANS=31406 59.0126 201.0 68.034798 405.0 69.289703 77.0 71.012497 192.0 71.145103 77.0 77.197899 74.0 82.997803 71.0 89.023003 256.0 97.005699 107.0 101.023003 300.0 119.033096 183.0 135.095901 84.0 163.059799 97.0 215.189606 99.0 291.628906 107.0 444.454315 87.0 475.921112 89.0 637.810486 84.0 737.413574 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352946 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352946 SCANS=31407 57.033501 128.0 59.012699 735.0 71.012802 969.0 72.992104 464.0 73.028397 328.0 75.007698 353.0 81.033699 100.0 83.049202 171.0 85.028503 693.0 87.007698 335.0 87.0439 98.0 95.049004 229.0 97.028198 228.0 98.059898 97.0 99.007401 214.0 99.0439 200.0 101.023499 139.0 103.002403 149.0 109.064598 122.0 111.044296 154.0 113.0233 210.0 115.039001 737.0 117.018303 116.0 121.0653 132.0 123.0439 163.0 125.0233 186.0 125.059601 161.0 127.0392 169.0 131.034103 116.0 135.044495 120.0 137.060394 172.0 139.038696 104.0 139.075302 160.0 147.029007 219.0 149.059296 93.0 151.076294 101.0 153.055496 140.0 157.049393 218.0 163.075897 145.0 165.054199 94.0 165.090607 110.0 169.072006 96.0 177.091995 116.0 185.045197 93.0 193.087402 98.0 222.707901 365.0 359.12619 116.0 367.139313 165.0 385.150696 156.0 403.165588 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352947 PEPMASS=437.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 260.1417 Da; putative annotation: N/A; putative formula: C9H20N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_084:scan:3327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352947 SCANS=31408 57.033298 528.0 59.0126 999.0 69.033897 137.0 71.0131 110.0 71.0494 185.0 72.991898 401.0 73.028099 515.0 80.963699 96.0 83.049301 238.0 85.027802 295.0 87.007103 509.0 87.043701 204.0 95.049202 179.0 96.958397 260.0 97.028297 176.0 97.064697 244.0 99.044403 217.0 100.932602 158.0 109.0644 206.0 111.043198 290.0 111.079903 147.0 113.022697 274.0 113.058899 164.0 116.926697 459.0 121.063202 151.0 123.080803 137.0 125.058403 154.0 125.096703 112.0 126.903099 126.0 127.038803 238.0 129.055405 143.0 135.080002 183.0 137.094803 167.0 139.075302 208.0 141.055298 156.0 151.073898 166.0 165.089493 217.0 175.110992 113.0 177.091202 131.0 189.090103 131.0 203.104202 137.0 259.127991 111.0 261.183807 120.0 305.211212 180.0 331.190704 170.0 437.191315 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352948 PEPMASS=388.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 195.0402 Da; putative annotation: N/A; putative formula: C7HN9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:3959 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352948 SCANS=31409 55.019798 63.0 59.0158 519.0 72.992798 866.0 73.0289 469.0 85.034897 857.0 89.024696 399.0 95.013802 247.0 113.030899 180.0 131.034897 580.0 145.0979 204.0 193.0354 117.0 235.052795 583.0 388.1875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352949 PEPMASS=346.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 196.8559 Da; putative annotation: N/A; putative formula: CHNO-1P6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:7530 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352949 SCANS=31410 60.5895 47.0 61.045101 37.0 96.960297 388.0 116.9291 105.0 132.013702 108.0 134.046707 155.0 144.041306 178.0 148.365997 50.0 152.108093 108.0 156.893799 73.0 166.0345 105.0 180.981598 115.0 203.054596 118.0 215.472504 45.0 222.955307 157.0 223.961395 118.0 228.132294 92.0 230.053101 29.0 240.957703 157.0 256.152893 110.0 256.962585 155.0 257.148499 34.0 258.884186 108.0 272.019897 68.0 274.881104 999.0 274.973999 136.0 275.316589 34.0 275.401306 55.0 275.81131 37.0 275.879608 207.0 276.880188 76.0 277.87561 220.0 277.917389 37.0 280.89151 118.0 284.439209 47.0 292.0354 68.0 292.89151 679.0 293.264893 73.0 293.925293 55.0 301.252014 89.0 312.990387 87.0 314.905487 155.0 326.968903 97.0 330.018707 37.0 330.843292 39.0 331.733612 71.0 344.966492 47.0 345.0755 89.0 345.263397 131.0 347.053009 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352950 PEPMASS=527.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 364.153 Da; putative annotation: N/A; putative formula: C19H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352950 SCANS=31411 57.033501 141.0 59.012699 240.0 71.012901 178.0 72.992104 499.0 73.028503 999.0 75.007797 229.0 78.958199 234.0 79.956398 395.0 80.964203 767.0 81.033401 135.0 83.013 186.0 83.049301 184.0 85.028297 177.0 87.007797 397.0 87.0439 203.0 95.049004 159.0 97.028503 332.0 99.007698 299.0 99.044197 209.0 101.023598 303.0 111.007599 175.0 111.044098 203.0 113.023003 324.0 113.0597 186.0 115.039101 139.0 121.0644 163.0 123.044197 208.0 125.023003 159.0 125.059898 169.0 127.039101 177.0 137.059906 237.0 139.039398 174.0 145.049896 127.0 151.075607 215.0 153.055298 170.0 163.075699 198.0 165.054703 142.0 167.070694 158.0 175.076202 138.0 177.054794 131.0 177.091202 153.0 179.070999 212.0 187.076706 149.0 195.066193 127.0 225.875107 149.0 299.127991 133.0 419.172607 144.0 451.200806 138.0 526.916687 129.0 527.190308 772.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352951 PEPMASS=293.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(4-Chloro-1H-indol-3-yl)acetic acid (delta mass: 85.062 Da; putative annotation: N/A; putative formula: C3H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2aro_neg:scan:17096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352951 SCANS=31412 50.491699 78.0 52.577999 74.0 71.849602 78.0 92.217598 147.0 92.222397 123.0 102.055397 97.0 127.049896 121.0 128.034195 999.0 137.321899 92.0 146.044495 339.0 164.037399 393.0 164.070206 298.0 165.747101 82.0 275.070099 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352952 PEPMASS=509.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 140.0629 Da; putative annotation: N/A; putative formula: C11H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ66_neg_1:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352952 SCANS=31413 57.033501 269.0 59.012798 752.0 69.033699 159.0 71.012901 227.0 71.0495 191.0 72.992104 453.0 73.028503 286.0 75.008003 140.0 79.9561 154.0 80.964302 224.0 83.049202 221.0 85.028503 322.0 87.007599 423.0 87.0438 137.0 96.959 851.0 97.028198 167.0 97.065002 157.0 99.007896 187.0 99.044296 232.0 107.049599 156.0 111.044098 295.0 113.0233 248.0 116.928001 167.0 121.0644 143.0 123.044502 211.0 123.080704 174.0 125.060097 228.0 126.903999 237.0 135.080505 163.0 139.039597 178.0 149.096298 226.0 157.064606 192.0 175.075806 140.0 175.111496 139.0 185.097198 171.0 187.113495 142.0 199.113205 141.0 201.091797 142.0 211.112396 157.0 225.159698 195.0 227.143906 154.0 229.122696 165.0 271.136597 162.0 271.169495 191.0 303.163208 158.0 315.160187 202.0 359.150696 203.0 447.122101 161.0 465.153992 169.0 509.133514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352953 PEPMASS=871.755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.6993 Da; putative annotation: N/A; putative formula: C38H84N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:7350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352953 SCANS=31414 85.028198 91.0 87.007599 61.0 89.023399 999.0 90.026604 68.0 95.012802 38.0 97.865196 32.0 100.051598 32.0 101.0233 878.0 102.026398 48.0 110.031998 40.0 113.023499 444.0 114.026497 65.0 119.0336 223.0 131.034195 42.0 143.034103 91.0 144.035995 40.0 159.496506 33.0 161.044006 78.0 179.055695 41.0 180.468002 36.0 217.295395 41.0 305.031403 64.0 381.376404 54.0 382.375 69.0 588.522522 39.0 663.644897 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352954 PEPMASS=858.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.1518 Da; putative annotation: N/A; putative formula: C30H29N7O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SPC-WM_n:scan:6617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352954 SCANS=31415 81.687599 34.0 85.028702 73.0 89.017799 77.0 89.023598 999.0 101.023598 735.0 106.378899 39.0 113.023598 337.0 119.034203 269.0 131.033493 73.0 143.034302 77.0 161.044907 36.0 168.042892 63.0 179.056 61.0 272.281189 38.0 280.264893 159.0 305.059906 91.0 323.332092 68.0 369.3367 57.0 394.371307 68.0 550.530884 48.0 632.597473 497.0 650.612427 96.0 805.881226 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352955 PEPMASS=513.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 336.1941 Da; putative annotation: N/A; putative formula: C19H28O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352955 SCANS=31416 57.033501 224.0 59.012901 172.0 68.994698 193.0 69.033401 84.0 71.012901 176.0 71.049004 77.0 72.992203 115.0 73.028397 200.0 75.007698 94.0 83.049103 177.0 85.028397 454.0 87.044098 58.0 89.0233 60.0 95.012703 115.0 97.028397 176.0 97.064499 61.0 99.007698 349.0 99.044098 112.0 101.023399 91.0 109.065201 70.0 111.0439 105.0 112.984703 459.0 113.0233 476.0 115.039001 68.0 119.034599 47.0 123.007301 62.0 123.044098 89.0 123.080299 56.0 125.023003 74.0 137.059906 53.0 139.075394 120.0 141.018402 999.0 141.029602 83.0 156.820099 49.0 159.030304 61.0 167.033707 65.0 167.138504 51.0 205.123199 55.0 221.671402 112.0 221.692902 64.0 269.139496 240.0 321.227386 51.0 335.186798 190.0 513.227783 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352956 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 208.1102 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352956 SCANS=31417 57.0336 214.0 59.012798 357.0 71.013 192.0 72.992203 439.0 73.028503 303.0 75.007797 186.0 83.012802 115.0 85.028603 212.0 87.007698 298.0 87.044296 139.0 95.049004 132.0 97.028503 188.0 99.044098 178.0 101.023201 133.0 109.028503 121.0 111.044296 186.0 113.023399 132.0 115.039101 105.0 121.064903 145.0 123.044403 177.0 125.059998 141.0 127.038902 113.0 135.080795 132.0 137.060593 185.0 149.060196 158.0 149.096298 121.0 151.075897 149.0 161.060196 114.0 163.075806 181.0 165.055801 177.0 165.091293 131.0 167.070404 137.0 175.075806 139.0 177.054794 124.0 177.092499 169.0 179.071106 173.0 189.091507 149.0 191.070999 139.0 193.086502 108.0 203.107605 192.0 205.086304 126.0 207.102097 130.0 219.1026 125.0 221.118103 106.0 265.109314 115.0 309.098694 124.0 353.127686 106.0 367.139099 126.0 385.109802 513.0 385.159088 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352957 PEPMASS=290.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 113.0481 Da; putative annotation: N/A; putative formula: C5H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352957 SCANS=31418 50.5797 21.0 55.017502 170.0 57.032902 28.0 58.0284 299.0 59.012501 198.0 68.831703 22.0 71.012299 248.0 75.007301 38.0 81.033203 94.0 82.028397 30.0 83.012497 227.0 84.0439 58.0 85.028099 61.0 87.007301 999.0 91.793297 27.0 94.028603 82.0 96.044197 123.0 98.060097 51.0 108.043999 199.0 109.028198 101.0 110.059898 69.0 112.032303 30.0 112.038696 177.0 122.059898 58.0 126.054703 196.0 126.7873 33.0 128.033997 437.0 138.054504 156.0 140.070999 43.0 142.049606 100.0 150.054794 69.0 154.050003 112.0 168.065094 60.0 170.045105 35.0 194.045105 34.0 200.055695 34.0 290.088501 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352958 PEPMASS=317.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 158.1168 Da; putative annotation: N/A; putative formula: C6H14N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:7999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352958 SCANS=31419 57.034 999.0 63.023499 264.0 65.002701 467.0 65.0392 196.0 67.0186 57.0 69.034401 43.0 79.055298 24.0 79.957199 21.0 81.034599 44.0 83.050201 76.0 89.039597 175.0 91.055199 162.0 93.034302 69.0 95.050102 90.0 99.926102 25.0 101.040001 40.0 102.047501 264.0 103.055397 170.0 104.0271 52.0 105.034698 76.0 107.050499 120.0 107.086899 41.0 115.055397 98.0 117.034798 138.0 117.071198 20.0 119.050201 191.0 121.029602 60.0 121.065804 27.0 130.042404 729.0 131.050201 347.0 132.021805 730.0 133.029495 109.0 133.065903 78.0 135.045502 65.0 136.052795 61.0 137.061295 20.0 143.050293 130.0 145.029602 581.0 146.037399 66.0 147.045395 79.0 151.076797 20.0 157.065994 26.0 158.037994 22.0 159.045105 88.0 160.0168 172.0 161.024796 27.0 163.040207 126.0 164.048798 42.0 174.033295 19.0 187.040405 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352959 PEPMASS=444.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 61.9815 Da; putative annotation: N/A; putative formula: CH2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352959 SCANS=31420 53.471901 99.0 53.6954 116.0 58.202499 105.0 58.807499 94.0 59.012199 999.0 60.0159 128.0 60.9841 122.0 71.0121 651.0 80.278999 117.0 81.420998 122.0 89.022697 551.0 90.026199 210.0 92.0504 160.0 92.926003 165.0 101.022903 189.0 102.0261 124.0 102.831497 125.0 113.022797 244.0 116.453102 123.0 124.802002 133.0 125.6222 126.0 133.482697 158.0 177.018097 266.0 187.296799 131.0 189.5914 122.0 193.0457 281.0 240.854004 132.0 408.024109 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352960 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 203.0815 Da; putative annotation: Massbank:RP014511 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:4373 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352960 SCANS=31421 59.013901 330.0 61.994801 165.0 71.011497 330.0 85.0271 142.0 87.005699 142.0 89.021599 999.0 96.961403 142.0 99.007797 142.0 101.020401 661.0 113.026299 165.0 119.0327 330.0 131.036896 330.0 157.016205 142.0 159.010696 142.0 161.035599 165.0 179.055099 165.0 201.025604 142.0 202.059006 165.0 204.250504 142.0 205.113007 142.0 220.021301 142.0 221.066895 165.0 233.172195 142.0 248.985901 165.0 262.050415 165.0 284.0448 142.0 284.281708 142.0 322.034698 142.0 322.223907 142.0 338.970093 142.0 352.898895 142.0 382.361389 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352961 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.137 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_8:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352961 SCANS=31422 57.033501 211.0 59.012798 314.0 71.012703 175.0 72.991997 291.0 73.028503 520.0 75.007698 208.0 78.957901 225.0 79.956299 531.0 80.964302 999.0 85.028397 281.0 87.007896 380.0 87.043999 129.0 94.979797 140.0 95.049202 175.0 97.028503 244.0 99.0075 205.0 99.043999 155.0 101.023201 266.0 107.049004 164.0 109.064796 127.0 111.007698 217.0 111.044197 215.0 113.023003 241.0 113.059799 148.0 115.039398 129.0 121.065201 142.0 123.043602 126.0 125.023399 189.0 125.059998 165.0 127.038902 202.0 133.065308 125.0 137.023102 139.0 137.059799 184.0 139.0392 259.0 143.033997 123.0 149.060196 182.0 151.075699 151.0 153.054993 125.0 165.055298 150.0 167.069901 141.0 169.050201 138.0 175.075699 144.0 177.0914 158.0 179.070694 127.0 203.070999 147.0 217.122192 149.0 225.675095 148.0 261.111511 152.0 443.15329 169.0 487.126007 859.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352962 PEPMASS=273.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096858_n:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352962 SCANS=31423 51.856899 85.0 57.033001 130.0 59.012299 390.0 64.185799 90.0 71.012299 381.0 72.9916 151.0 73.027802 221.0 75.007103 218.0 79.149803 90.0 83.0485 104.0 84.385399 87.0 85.027901 270.0 87.007202 147.0 87.043602 255.0 96.958603 378.0 97.028198 199.0 99.043602 247.0 101.022598 132.0 113.023399 126.0 113.058899 93.0 115.038803 274.0 123.044098 115.0 139.038895 97.0 149.992203 105.0 151.038193 100.0 153.018097 223.0 153.053696 111.0 198.145996 99.0 204.078705 99.0 213.008194 206.0 213.076706 183.0 229.108505 168.0 243.122406 126.0 273.098785 662.0 273.134796 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352963 PEPMASS=529.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 54.1035 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T39_Final:scan:11734 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352963 SCANS=31424 53.099602 103.0 57.1147 106.0 59.013199 310.0 60.559601 112.0 60.619099 113.0 68.940903 100.0 71.013298 304.0 72.963303 101.0 84.973999 112.0 86.384201 112.0 87.565102 117.0 89.024101 431.0 90.247902 112.0 91.914597 131.0 101.024101 197.0 101.365898 132.0 112.985603 999.0 146.938705 242.0 183.117599 121.0 190.928101 296.0 249.149796 182.0 253.579803 122.0 327.218109 210.0 446.177185 144.0 474.838013 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352964 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 306.1475 Da; putative annotation: N/A; putative formula: C18H26S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ172_neg_1:scan:2642 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352964 SCANS=31425 57.0336 371.0 59.012798 753.0 71.012901 168.0 71.0494 174.0 72.992104 563.0 73.028397 397.0 78.917999 527.0 79.956497 195.0 80.916 242.0 80.964104 356.0 83.049004 137.0 85.028297 254.0 87.007698 598.0 87.044098 208.0 95.049301 145.0 96.959297 329.0 97.028603 139.0 97.065002 138.0 99.044502 220.0 101.024002 164.0 109.0653 233.0 111.007797 203.0 111.044601 187.0 113.023804 165.0 115.039101 182.0 116.927696 515.0 125.059402 193.0 125.096603 147.0 126.905502 140.0 137.060104 140.0 137.096497 192.0 139.076004 206.0 147.080505 195.0 151.076004 228.0 160.842194 195.0 163.075699 233.0 165.092194 166.0 173.097595 144.0 175.112701 140.0 203.145493 183.0 218.876205 999.0 259.168091 151.0 303.150299 226.0 305.14801 138.0 333.206085 191.0 359.228088 164.0 395.206604 144.0 439.197296 160.0 465.204712 189.0 483.189209 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352965 PEPMASS=217.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tetrahydroharmine (delta mass: 1.9673 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352965 SCANS=31426 80.915901 100.0 80.917702 100.0 85.917198 100.0 99.927002 100.0 103.053101 100.0 113.096298 100.0 117.076401 100.0 126.930901 100.0 129.017899 100.0 136.348206 100.0 146.042007 100.0 147.411499 100.0 158.072693 100.0 160.911606 100.0 168.207504 100.0 168.337204 100.0 171.043594 100.0 171.062195 100.0 171.100998 100.0 172.057999 100.0 173.060593 300.0 174.059402 100.0 187.039093 100.0 201.0522 100.0 201.055099 400.0 201.056503 400.0 201.057999 400.0 201.060898 200.0 201.062302 200.0 201.065201 100.0 201.075394 100.0 202.035797 100.0 202.043106 100.0 202.054703 100.0 202.057602 200.0 202.061996 999.0 202.0634 999.0 202.064804 999.0 202.067703 500.0 202.069199 500.0 202.073502 200.0 202.077896 100.0 202.0793 100.0 202.080795 100.0 202.099701 100.0 215.110306 100.0 217.043701 100.0 217.087296 400.0 217.096298 100.0 217.121902 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352966 PEPMASS=691.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 498.3565 Da; putative annotation: N/A; putative formula: C29H46N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352966 SCANS=31427 56.313999 75.0 59.012798 383.0 61.987202 77.0 63.148499 69.0 66.224297 64.0 71.012802 681.0 72.992203 132.0 73.7202 64.0 75.007698 220.0 78.917801 115.0 80.592003 64.0 80.915802 67.0 80.964302 310.0 85.028503 500.0 85.030998 83.0 87.007698 365.0 89.0233 218.0 99.007698 100.0 111.080597 65.0 113.023499 999.0 114.026802 95.0 116.927399 126.0 125.023804 65.0 127.0756 260.0 152.985703 84.0 155.1073 456.0 162.838196 133.0 164.834595 61.0 164.985703 131.0 171.065796 580.0 171.102005 227.0 172.068802 68.0 175.024094 87.0 199.097397 125.0 215.128601 294.0 217.1082 514.0 225.007202 205.0 253.093094 143.0 255.2332 865.0 256.235901 225.0 269.210907 68.0 295.228485 92.0 299.044708 143.0 303.509613 176.0 453.197296 67.0 555.28479 445.0 556.289124 150.0 690.47998 212.0 691.428101 169.0 691.487488 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352967 PEPMASS=770.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 401.4387 Da; putative annotation: N/A; putative formula: C29H55NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352967 SCANS=31428 55.017899 99.0 56.310001 98.0 59.012798 296.0 61.069199 93.0 62.638302 91.0 65.221298 99.0 71.012802 379.0 72.992203 268.0 75.007698 118.0 85.028503 303.0 87.007698 101.0 103.072601 137.0 104.886497 92.0 113.023499 557.0 115.491302 114.0 133.013306 272.0 142.159195 102.0 152.817596 120.0 153.925598 92.0 154.995499 999.0 157.452698 85.0 164.8246 94.0 176.066696 108.0 212.6091 133.0 255.233002 381.0 285.313812 111.0 295.227997 234.0 297.24411 174.0 349.02179 119.0 364.970215 99.0 369.065887 108.0 396.799408 106.0 422.583801 101.0 702.521606 174.0 724.499084 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352968 PEPMASS=387.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 210.0534 Da; putative annotation: N/A; putative formula: C11H14S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_090:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352968 SCANS=31429 57.034302 517.0 59.013802 999.0 69.034798 196.0 69.173103 170.0 71.014099 271.0 72.992897 926.0 73.029503 389.0 75.009003 239.0 80.301003 206.0 80.964897 239.0 83.049896 266.0 85.029198 395.0 87.008598 749.0 87.045097 231.0 95.049103 193.0 97.028999 260.0 99.0084 193.0 99.044899 181.0 101.024803 288.0 103.003197 197.0 109.065598 287.0 111.045303 336.0 112.0401 233.0 113.023903 363.0 115.039398 231.0 121.066101 416.0 123.046204 246.0 123.0812 235.0 125.060402 309.0 133.066895 184.0 135.080795 203.0 137.061493 311.0 139.039703 191.0 139.076706 238.0 149.061295 283.0 149.097504 440.0 151.074493 250.0 159.028503 181.0 161.098297 206.0 163.078003 292.0 163.1147 212.0 165.092102 346.0 175.113098 382.0 177.092697 308.0 193.088104 280.0 193.124802 314.0 219.104401 205.0 255.719498 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352969 PEPMASS=528.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 335.2246 Da; putative annotation: N/A; putative formula: C23H29NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352969 SCANS=31430 71.012299 98.0 71.012802 174.0 71.013397 236.0 71.014 193.0 71.014503 114.0 72.991997 119.0 72.992599 179.0 72.993103 168.0 72.993698 105.0 74.023003 191.0 74.023598 380.0 74.0242 575.0 74.024803 550.0 74.025398 348.0 74.026001 160.0 75.008797 73.0 79.956398 120.0 79.9571 155.0 79.957802 119.0 85.027603 92.0 85.028397 180.0 85.029099 268.0 85.0299 250.0 85.030602 156.0 96.956902 90.0 96.957802 323.0 96.958702 654.0 96.959602 999.0 96.960503 970.0 96.961403 618.0 96.962303 290.0 96.963203 83.0 113.021599 124.0 113.022697 249.0 113.023903 380.0 113.025002 367.0 113.026199 233.0 113.027298 109.0 119.050301 85.0 161.016495 112.0 161.018402 289.0 161.020294 480.0 161.022293 565.0 161.0242 404.0 161.026199 221.0 193.030701 78.0 193.033295 130.0 193.035797 149.0 193.038406 104.0 528.263489 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352970 PEPMASS=297.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(6-Hydroxy-1,2-dihydro-5-acenaphthylenyl)ethanone (delta mass: 86.1431 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg44:scan:7956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352970 SCANS=31431 114.7593 97.0 124.6577 45.0 187.926498 127.0 188.926193 160.0 192.558105 136.0 193.071503 136.0 210.099594 78.0 221.098099 88.0 234.656799 66.0 235.148193 121.0 237.647003 184.0 237.752808 112.0 238.462402 45.0 239.090698 72.0 248.884995 78.0 249.166 97.0 249.180206 63.0 251.139099 103.0 253.201904 260.0 253.2379 60.0 254.199905 118.0 254.229095 109.0 255.136505 54.0 255.210999 999.0 255.236694 45.0 255.302002 63.0 255.348694 51.0 255.375 54.0 263.8349 66.0 276.338898 78.0 293.152191 435.0 293.231903 72.0 294.1586 247.0 294.1828 157.0 295.149994 112.0 295.172211 133.0 295.23761 211.0 296.204407 148.0 297.130707 81.0 297.181885 94.0 297.223206 474.0 297.425995 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352971 PEPMASS=796.591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.5351 Da; putative annotation: N/A; putative formula: C35H67N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray074_MX746019_negLIPIDS_6-006:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352971 SCANS=31432 59.0135 318.0 59.018799 59.0 71.013802 142.0 89.023804 119.0 89.030296 52.0 101.024803 85.0 113.024399 93.0 119.034302 299.0 119.042801 57.0 139.005905 58.0 161.0457 104.0 179.056503 167.0 339.325104 189.0 339.335388 59.0 354.301605 181.0 354.311005 53.0 355.302795 91.0 355.310913 61.0 580.518921 93.0 580.526917 63.0 598.535583 189.0 598.558472 65.0 625.887329 70.0 657.408875 52.0 736.570312 92.0 738.468872 59.0 759.608582 50.0 760.467224 54.0 760.508423 70.0 760.526978 78.0 760.559387 102.0 760.591309 999.0 760.607178 552.0 760.62439 139.0 760.63678 109.0 760.64978 61.0 761.536682 58.0 761.580688 247.0 761.593628 609.0 761.604614 536.0 762.592773 154.0 762.605286 165.0 762.616699 57.0 763.605591 61.0 779.396179 53.0 796.524902 66.0 796.56958 755.0 796.590881 182.0 796.609924 50.0 796.620605 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352972 PEPMASS=515.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 322.2543 Da; putative annotation: N/A; putative formula: C19H35N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_1_NEG_C18:scan:10457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352972 SCANS=31433 59.013699 298.0 71.013603 256.0 72.992798 138.0 75.008598 613.0 85.029404 374.0 87.009102 143.0 99.008797 146.0 113.0243 632.0 132.597305 140.0 178.283997 229.0 339.253906 197.0 515.30072 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352973 PEPMASS=851.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 484.1398 Da; putative annotation: N/A; putative formula: C35H20N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8450:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352973 SCANS=31434 89.023102 61.0 101.022202 24.0 125.0289 87.0 131.037704 28.0 133.030502 23.0 134.035294 187.0 137.029007 41.0 141.014496 53.0 149.059296 178.0 160.016296 180.0 167.037598 161.0 167.069397 84.0 175.039001 999.0 178.026993 56.0 180.035095 34.0 191.063995 30.0 193.012894 25.0 193.049896 250.0 213.028793 28.0 221.006897 23.0 221.084503 73.0 237.986404 32.0 257.076294 60.0 261.078888 27.0 267.0448 36.0 277.066986 29.0 279.080414 22.0 297.075287 43.0 312.101288 24.0 315.103699 29.0 333.089508 104.0 351.108795 63.0 370.657898 21.0 443.152893 27.0 444.154205 22.0 461.181213 26.0 465.135712 136.0 483.135986 53.0 497.169312 20.0 498.162415 36.0 503.14209 26.0 589.211914 61.0 607.238281 103.0 611.19519 68.0 629.199585 132.0 769.268188 33.0 783.276123 379.0 784.279114 60.0 804.213013 39.0 805.254822 702.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352974 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 61.9943 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352974 SCANS=31435 57.034599 213.0 65.039703 181.0 67.018997 218.0 69.034599 141.0 83.013901 386.0 93.034599 225.0 95.013901 71.0 107.0504 166.0 108.021896 136.0 109.029503 647.0 119.050102 103.0 121.029602 339.0 124.0168 74.0 125.024498 655.0 131.050201 96.0 133.029602 159.0 135.045197 208.0 137.024506 999.0 146.037796 82.0 147.045303 222.0 149.024506 309.0 149.061096 106.0 150.031998 70.0 151.0401 486.0 158.037201 141.0 159.045303 349.0 161.024506 305.0 162.031998 86.0 164.011307 75.0 165.019302 133.0 171.045395 81.0 172.053101 161.0 173.061005 197.0 174.032501 228.0 175.040207 513.0 176.047699 155.0 177.055801 211.0 183.045502 95.0 189.055801 86.0 199.040497 89.0 201.056 330.0 203.035507 108.0 215.071503 86.0 217.050598 125.0 219.066498 215.0 225.055695 78.0 243.066101 120.0 259.06131 189.0 269.046906 110.0 287.056885 165.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352975 PEPMASS=276.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 86.1349 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_icMERS_12HRS_D_LIPID_079_NEG_24Mar16_Legolas_Mclass:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352975 SCANS=31436 145.191101 153.0 172.086899 153.0 205.262497 243.0 217.043503 176.0 218.188507 999.0 250.241699 358.0 258.208191 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352976 PEPMASS=257.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 64.0311 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E39_NEG:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352976 SCANS=31437 55.017502 95.0 57.033298 146.0 59.012501 999.0 65.0382 88.0 67.0177 314.0 68.996597 133.0 69.033203 140.0 69.871498 251.0 71.012398 108.0 72.991699 87.0 79.955803 92.0 81.033203 149.0 83.012703 90.0 83.049202 113.0 85.028397 177.0 87.0075 99.0 93.033302 220.0 95.012604 210.0 95.049103 131.0 96.780701 111.0 99.007797 108.0 99.043999 122.0 101.023399 111.0 107.049202 106.0 109.028 367.0 109.064598 133.0 111.007401 608.0 113.059601 87.0 119.048698 134.0 121.028099 266.0 125.022697 189.0 125.059303 118.0 125.095596 179.0 137.023102 339.0 137.059402 706.0 151.075302 273.0 153.054794 97.0 163.038696 127.0 169.0495 190.0 169.0858 301.0 179.033905 147.0 181.049393 198.0 195.065598 191.0 213.075394 324.0 213.111496 113.0 225.039902 202.0 239.092697 94.0 257.031189 89.0 257.066895 945.0 257.103699 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352977 PEPMASS=646.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 471.4287 Da; putative annotation: N/A; putative formula: C28H57NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep3:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352977 SCANS=31438 57.033501 19.0 59.012798 69.0 71.012802 252.0 71.827599 34.0 71.829903 12.0 72.992203 48.0 75.007896 62.0 78.858704 10.0 85.028603 196.0 87.007698 73.0 89.023499 68.0 95.012703 15.0 95.380203 10.0 99.007599 26.0 101.023598 11.0 103.002998 14.0 113.023804 402.0 117.018501 15.0 131.034698 16.0 141.127899 28.0 175.024307 25.0 193.034897 22.0 203.184998 11.0 212.165894 22.0 266.246887 11.0 282.281097 16.0 300.291199 10.0 303.364899 83.0 415.766815 12.0 452.408295 37.0 465.786713 11.0 470.423309 75.0 586.435181 12.0 628.441528 24.0 646.451782 999.0 646.522278 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352978 PEPMASS=616.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 396.373 Da; putative annotation: N/A; putative formula: C24H48N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:23038 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352978 SCANS=31439 59.026402 73.0 89.026398 89.0 100.041702 320.0 101.025497 214.0 119.034302 650.0 119.045998 130.0 142.050095 85.0 142.061798 85.0 160.059692 255.0 202.073898 168.0 202.079407 135.0 311.219788 167.0 354.260315 45.0 598.479614 116.0 616.418396 294.0 616.447021 118.0 616.470093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352979 PEPMASS=373.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 194.0787 Da; putative annotation: Perseitol; putative formula: C7H14O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352979 SCANS=31440 54.124599 73.0 59.013199 999.0 63.693501 89.0 71.013199 209.0 73.906898 83.0 79.470398 100.0 85.0289 134.0 88.736397 93.0 89.024101 408.0 97.998199 98.0 101.0242 88.0 118.670601 100.0 119.035004 112.0 127.001404 629.0 129.019196 129.0 129.056107 98.0 141.0168 364.0 147.759293 93.0 179.055893 135.0 180.291702 98.0 204.108398 103.0 209.001099 98.0 209.067001 241.0 222.417801 107.0 291.108398 204.0 313.0849 190.0 313.114197 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352980 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 87.0834 Da; putative annotation: N/A; putative formula: C3H9N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C4:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352980 SCANS=31441 51.160599 168.0 53.654701 152.0 59.013 347.0 60.046001 155.0 71.013199 377.0 73.0289 265.0 85.029198 207.0 86.082703 175.0 89.023903 449.0 90.928703 177.0 101.0242 193.0 113.0242 411.0 125.096802 574.0 126.100304 202.0 153.0923 873.0 169.086395 999.0 170.090805 589.0 176.043793 194.0 205.1241 527.0 209.087997 226.0 223.134399 383.0 274.085999 230.0 350.440308 235.0 352.236115 225.0 385.187012 401.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352981 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 258.1624 Da; putative annotation: N/A; putative formula: C10H22N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_072:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352981 SCANS=31442 55.8596 123.0 57.0336 550.0 59.012699 999.0 71.049202 191.0 72.992203 324.0 73.028702 338.0 83.049103 238.0 85.028999 223.0 87.007401 460.0 87.044098 168.0 95.049103 266.0 96.959 204.0 97.028 264.0 97.064301 249.0 99.043098 198.0 100.931602 269.0 111.044601 270.0 111.080002 211.0 113.022797 175.0 116.927299 384.0 121.065002 148.0 123.0811 312.0 125.0588 254.0 127.075302 159.0 135.0784 147.0 137.096497 195.0 139.074005 184.0 153.089905 212.0 175.108795 152.0 177.036697 132.0 181.084793 147.0 391.209106 138.0 435.190491 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352982 PEPMASS=199.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE (delta mass: 19.9617 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:52:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352982 SCANS=31443 71.014 218.0 71.050499 58.0 73.029701 81.0 78.959396 828.0 83.050797 59.0 85.030098 211.0 87.009399 328.0 95.014801 50.0 95.050903 180.0 96.970596 249.0 99.046097 734.0 101.025497 260.0 111.010696 48.0 111.046402 65.0 111.083 95.0 113.025902 396.0 125.024902 93.0 127.040901 417.0 127.050499 40.0 128.036301 85.0 137.060898 197.0 139.039993 522.0 144.385895 48.0 153.056107 47.0 155.035095 76.0 155.071198 152.0 155.082199 58.0 161.044296 95.0 162.838394 71.0 162.945297 39.0 181.048492 111.0 186.327301 46.0 199.018494 55.0 199.058899 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352983 PEPMASS=397.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dulcitol (delta mass: 216.1514 Da; putative annotation: N/A; putative formula: C15H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:07_EPA_ester_V70_F2:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352983 SCANS=31444 54.1353 64.0 57.034599 116.0 59.013802 739.0 68.898697 83.0 69.034599 138.0 71.013802 211.0 71.050201 194.0 73.029404 161.0 74.968102 62.0 78.353302 64.0 83.050201 93.0 84.021698 100.0 85.029404 156.0 87.3759 60.0 90.501602 64.0 91.915497 61.0 95.050201 207.0 97.197304 71.0 99.045097 114.0 99.081497 108.0 109.065804 311.0 111.045197 123.0 111.081497 266.0 115.0401 999.0 121.065697 96.0 123.044998 143.0 127.076302 92.0 129.055603 108.0 129.864807 67.0 137.061005 76.0 141.694901 74.0 145.050797 98.0 147.118195 93.0 149.096802 96.0 151.1129 84.0 155.071396 523.0 165.318405 65.0 167.107697 130.0 169.536102 65.0 173.081894 286.0 173.475296 92.0 177.092194 73.0 197.935394 72.0 203.092804 90.0 215.144196 149.0 217.877106 75.0 222.089706 126.0 320.123993 71.0 367.210297 114.0 381.227814 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352984 PEPMASS=397.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 245.9456 Da; putative annotation: N/A; putative formula: C4H2N6OS3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094213:ck-480:scan:31971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352984 SCANS=31445 55.042702 114.0 55.651699 111.0 59.014 659.0 62.866501 99.0 67.543198 103.0 71.011703 154.0 84.990997 208.0 85.027298 527.0 99.006599 919.0 110.975998 146.0 113.0224 999.0 127.0019 305.0 134.932098 109.0 141.017395 278.0 151.056305 165.0 153.015198 178.0 166.166702 139.0 166.994202 241.0 187.022903 155.0 208.021896 127.0 218.985107 125.0 233.000305 171.0 325.210205 107.0 334.977112 131.0 385.875702 94.0 392.204895 107.0 392.978088 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352985 PEPMASS=376.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 35.8653 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC153:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352985 SCANS=31446 58.4231 25.0 59.012402 64.0 59.579899 24.0 64.522598 25.0 66.957298 25.0 70.610603 28.0 71.012398 121.0 72.134903 31.0 78.957397 35.0 87.735497 32.0 89.023003 131.0 91.903297 28.0 94.989098 169.0 99.8265 35.0 101.023102 149.0 102.932198 31.0 111.046303 31.0 113.023102 35.0 115.298203 31.0 119.033302 44.0 124.156799 28.0 143.033401 27.0 144.944595 63.0 151.014496 144.0 157.632507 33.0 161.044693 132.0 179.030502 38.0 179.055893 165.0 214.987595 201.0 221.066498 50.0 243.002502 172.0 244.976105 32.0 244.997803 235.0 257.644501 34.0 275.01181 33.0 308.969391 126.0 309.912598 37.0 338.985413 127.0 339.998199 56.0 340.910187 150.0 340.997192 275.0 341.108704 196.0 342.000488 193.0 377.086914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352986 PEPMASS=507.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 356.3077 Da; putative annotation: N/A; putative formula: C25H40O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_07-01:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352986 SCANS=31447 51.9254 69.0 57.216 71.0 59.013302 562.0 66.1968 90.0 68.995201 280.0 70.722603 78.0 71.013298 336.0 73.028999 302.0 76.897202 77.0 83.013496 87.0 85.029099 233.0 91.209099 75.0 96.959999 502.0 101.0243 953.0 102.260201 77.0 112.985703 728.0 113.024498 641.0 115.076897 83.0 118.938904 96.0 123.045303 90.0 133.050797 81.0 139.113007 86.0 155.071396 111.0 158.8526 86.0 161.045593 586.0 168.969406 91.0 183.102798 197.0 193.930801 106.0 206.943405 96.0 211.133896 83.0 236.602707 73.0 237.183807 82.0 262.172913 85.0 276.711914 74.0 281.248993 266.0 284.619812 85.0 286.836487 74.0 303.918304 87.0 307.023895 91.0 335.430603 76.0 376.845093 90.0 389.308197 90.0 418.141998 88.0 458.205597 105.0 461.365112 215.0 462.367493 142.0 463.380188 442.0 489.359314 140.0 507.314606 611.0 507.368103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352987 PEPMASS=785.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 592.5378 Da; putative annotation: N/A; putative formula: C30H64N12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:8915 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352987 SCANS=31448 59.012699 31.0 71.012703 84.0 72.991997 43.0 75.007698 204.0 85.028503 168.0 87.007698 47.0 89.023499 29.0 95.012901 56.0 99.007896 105.0 103.0028 43.0 111.008202 12.0 113.023697 451.0 115.002602 32.0 117.0187 49.0 129.018402 34.0 157.013107 20.0 175.023605 69.0 193.033997 33.0 205.070694 21.0 223.080795 11.0 231.049393 18.0 249.059799 86.0 255.2314 553.0 297.278015 999.0 487.288391 11.0 505.298187 22.0 529.33551 15.0 547.345703 59.0 785.572998 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352988 PEPMASS=929.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 748.4217 Da; putative annotation: N/A; putative formula: C33H60N6O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G8_GG8_01_3142:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352988 SCANS=31449 85.030701 43.0 89.023804 65.0 97.0308 26.0 99.010902 11.0 101.023598 135.0 103.0373 11.0 113.023804 133.0 115.039001 47.0 117.0858 11.0 119.034599 56.0 125.020599 13.0 127.0354 26.0 131.030899 44.0 143.034607 102.0 161.040604 73.0 163.058502 147.0 179.053696 84.0 179.744995 12.0 198.111404 12.0 205.068497 122.0 247.084396 64.0 289.094788 17.0 591.407776 14.0 737.413818 325.0 738.419189 110.0 883.471313 999.0 883.796875 12.0 884.471619 218.0 884.616028 14.0 885.546204 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352989 PEPMASS=866.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.2817 Da; putative annotation: N/A; putative formula: C39H33N11O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SPC-WM_n:scan:6051 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352989 SCANS=31450 78.958099 161.0 83.012901 62.0 85.028503 105.0 89.017899 76.0 89.023598 999.0 89.0298 30.0 95.012604 63.0 99.526299 36.0 100.932602 189.0 101.023598 989.0 101.159203 47.0 104.413002 40.0 113.016701 41.0 113.023804 433.0 115.846001 43.0 115.9198 130.0 116.010399 40.0 119.033897 258.0 143.034195 134.0 152.995193 282.0 158.974197 63.0 161.044693 104.0 179.055298 58.0 194.811096 41.0 281.911499 46.0 283.263885 609.0 305.042603 109.0 359.294586 172.0 361.347107 57.0 379.358887 60.0 385.684692 48.0 397.746887 42.0 404.391388 95.0 419.259888 104.0 437.263397 56.0 464.039886 45.0 478.572815 46.0 658.610474 205.0 708.317078 48.0 820.43158 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352990 PEPMASS=449.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 16.9998 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060130:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352990 SCANS=31451 113.024399 36.0 116.189301 23.0 131.423798 30.0 131.441498 30.0 131.454498 39.0 131.4646 30.0 131.481506 37.0 131.487595 98.0 131.496902 108.0 131.501404 68.0 131.505493 62.0 131.514099 110.0 131.521896 99.0 131.527496 39.0 131.530502 40.0 131.537994 47.0 131.547699 60.0 134.078903 25.0 134.156494 28.0 141.358597 26.0 141.456604 24.0 141.998398 25.0 157.866104 23.0 157.8694 23.0 173.341202 22.0 175.024307 84.0 193.035202 147.0 193.160095 41.0 195.139297 30.0 198.203506 29.0 204.933899 26.0 255.160004 207.0 260.155609 24.0 271.156311 46.0 272.15799 103.0 273.170288 999.0 274.173309 119.0 280.588806 22.0 309.473602 28.0 310.6008 24.0 331.174988 38.0 333.751587 23.0 370.390594 25.0 387.201904 178.0 389.181213 75.0 399.843506 25.0 431.191986 408.0 432.194305 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352991 PEPMASS=500.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 306.9646 Da; putative annotation: N/A; putative formula: C8H7NO8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6401 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352991 SCANS=31452 59.012501 549.0 71.012497 267.0 72.991699 225.0 73.028297 73.0 74.023399 98.0 75.007401 318.0 78.957703 120.0 79.9561 88.0 85.028099 983.0 87.007301 226.0 88.0392 105.0 89.023201 106.0 95.012497 105.0 96.958603 90.0 99.007599 140.0 101.0233 103.0 111.007401 956.0 113.023003 444.0 118.049698 137.0 125.022598 77.0 126.0187 78.0 128.0336 179.0 129.018005 400.0 135.029205 127.0 151.000107 999.0 165.039703 89.0 173.008102 125.0 174.039902 121.0 175.023895 134.0 176.979401 186.0 182.027206 86.0 190.011597 72.0 194.990295 915.0 195.049896 165.0 196.022293 131.0 216.972595 122.0 228.989899 72.0 232.924103 113.0 240.990005 80.0 254.908401 79.0 274.881104 149.0 290.98819 112.0 296.998413 77.0 324.991608 79.0 326.986511 76.0 364.984985 76.0 392.852997 80.0 412.826691 122.0 434.807007 106.0 473.284302 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352992 PEPMASS=532.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 339.2776 Da; putative annotation: N/A; putative formula: C20H37NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:6446 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352992 SCANS=31453 59.012501 422.0 63.980202 58.0 64.573799 56.0 65.782997 58.0 67.643204 55.0 69.700798 69.0 70.382401 57.0 71.012299 406.0 72.516098 65.0 72.991898 82.0 75.007401 617.0 85.028099 722.0 87.007301 203.0 89.022903 87.0 92.374802 77.0 99.007202 65.0 108.3367 66.0 113.023003 389.0 175.023499 75.0 182.2668 60.0 200.093002 82.0 214.623199 76.0 416.28949 74.0 532.310913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352993 PEPMASS=823.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.0962 Da; putative annotation: N/A; putative formula: C22H28N8O7S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:736_SPC-WM_n:scan:5636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352993 SCANS=31454 85.028702 68.0 89.023598 999.0 89.029503 31.0 95.012802 79.0 101.023598 804.0 113.023697 434.0 119.034302 203.0 131.034393 53.0 132.6978 34.0 137.625397 32.0 143.033997 87.0 149.0448 31.0 161.0448 52.0 161.762802 31.0 207.598404 37.0 237.221603 69.0 239.236801 46.0 240.3647 41.0 262.463409 31.0 278.248291 132.0 280.263794 69.0 281.247101 172.0 282.252594 59.0 283.264191 72.0 305.043488 123.0 306.249603 61.0 307.265594 79.0 308.2677 43.0 333.316803 76.0 335.332306 105.0 404.354095 55.0 406.369202 57.0 642.583984 225.0 643.584229 80.0 660.59491 52.0 778.51532 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352994 PEPMASS=535.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin CollisionEnergy:102040 (delta mass: 228.115 Da; putative annotation: N/A; putative formula: C15H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:3279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352994 SCANS=31455 93.034599 121.0 119.050301 999.0 119.054497 15.0 161.024506 12.0 171.045303 15.0 173.060898 24.0 175.0401 32.0 189.019394 30.0 202.0271 15.0 202.078796 59.0 203.035095 21.0 215.035004 15.0 251.107895 20.0 265.087097 13.0 267.066406 10.0 268.074097 15.0 281.081909 105.0 283.097504 10.0 289.087097 17.0 293.081909 177.0 295.097595 15.0 307.097595 151.0 309.076904 40.0 319.097412 32.0 372.136688 17.0 400.1315 12.0 413.139313 110.0 415.154999 240.0 429.170502 30.0 535.211975 836.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352995 PEPMASS=253.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of IpA - 30.0 eV (delta mass: 65.0729 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352995 SCANS=31456 66.380798 95.0 82.085999 74.0 84.217201 46.0 89.8759 81.0 94.056396 93.0 104.632599 74.0 109.985802 74.0 132.217194 83.0 136.087097 70.0 139.601105 95.0 142.434494 56.0 147.271103 70.0 166.104996 97.0 172.731506 72.0 174.420303 56.0 184.288605 83.0 191.139496 74.0 193.1241 107.0 197.150208 60.0 199.412796 51.0 200.327103 70.0 207.130295 111.0 208.148605 148.0 208.985199 53.0 209.150894 999.0 210.022705 79.0 210.164505 111.0 223.135696 81.0 238.033295 104.0 240.846405 56.0 248.322205 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352996 PEPMASS=767.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 592.5072 Da; putative annotation: N/A; putative formula: C37H68O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:5816 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352996 SCANS=31457 59.012798 269.0 68.964996 28.0 68.994598 225.0 71.012703 231.0 72.991997 70.0 73.028397 35.0 75.007698 355.0 85.028397 352.0 87.0075 119.0 89.023399 64.0 95.012604 79.0 97.391502 27.0 99.007599 212.0 101.0233 40.0 103.002502 42.0 111.007797 32.0 112.984497 315.0 113.023399 542.0 114.026398 38.0 115.002403 44.0 116.927399 36.0 117.019402 32.0 129.018295 35.0 157.013107 52.0 161.045303 37.0 166.832504 30.0 175.024002 45.0 179.055405 76.0 222.708298 52.0 222.729507 38.0 249.0625 61.0 253.217499 690.0 254.2202 130.0 255.232407 94.0 279.232513 76.0 281.248596 999.0 282.252899 222.0 329.946289 32.0 503.289307 32.0 721.522278 39.0 728.924316 36.0 767.53363 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352997 PEPMASS=315.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of lusianthridin (delta mass: 74.0426 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T1.30.LWS2_neg:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352997 SCANS=31458 93.032204 30.0 121.030602 96.0 121.065498 21.0 147.044495 21.0 148.052505 21.0 157.063797 19.0 179.072693 42.0 181.064606 24.0 183.082703 21.0 198.067795 32.0 199.075195 47.0 200.079895 23.0 209.061798 114.0 210.065796 42.0 212.048401 89.0 225.054596 72.0 227.072205 47.0 237.057999 34.0 238.064407 34.0 240.044693 27.0 241.090195 50.0 254.055801 37.0 255.066193 141.0 255.097702 19.0 269.080994 74.0 270.088409 30.0 272.099609 23.0 282.087097 21.0 285.114197 21.0 299.094086 54.0 300.100403 633.0 301.102203 138.0 302.105499 27.0 315.12439 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352998 PEPMASS=224.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 54.0304 Da; putative annotation: N/A; putative formula: CH2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:13230_NEG:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352998 SCANS=31459 80.454597 25.0 91.0299 37.0 99.282799 21.0 105.045502 39.0 106.041199 27.0 108.045601 199.0 108.081902 42.0 109.568298 18.0 115.057899 22.0 115.309402 23.0 116.025398 52.0 118.066498 26.0 121.053299 44.0 130.041306 99.0 131.9776 22.0 136.076904 373.0 142.040894 106.0 143.473007 22.0 144.056503 39.0 152.071594 394.0 154.041306 141.0 156.057297 81.0 169.052307 184.0 170.036407 132.0 170.072495 93.0 171.067703 32.0 177.903702 33.0 180.031494 31.0 180.066696 999.0 181.052399 116.0 182.046402 28.0 183.068298 34.0 184.0755 32.0 196.063705 197.0 197.046799 361.0 197.083801 104.0 224.059097 364.0 224.095398 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017352999 PEPMASS=471.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 128.0478 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017352999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017352999 SCANS=31460 53.873798 65.0 59.012798 270.0 71.012604 299.0 73.028503 127.0 75.007599 133.0 83.012703 143.0 83.9683 84.0 85.028397 258.0 87.007599 265.0 89.023201 117.0 96.959099 999.0 97.028297 83.0 101.022499 87.0 109.028297 98.0 111.007599 208.0 113.023598 462.0 115.038902 68.0 125.023697 80.0 126.904198 165.0 127.039101 87.0 129.018494 167.0 139.038803 71.0 201.076004 73.0 219.417603 131.0 219.443497 365.0 231.537399 64.0 303.154114 88.0 423.026398 65.0 471.121185 97.0 471.175598 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353000 PEPMASS=423.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 85.9437 Da; putative annotation: N/A; putative formula: C2H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353000 SCANS=31461 62.964001 22.0 71.013802 39.0 72.993202 21.0 73.361 18.0 78.958801 155.0 79.3899 18.0 80.974503 26.0 84.938499 65.0 96.969398 64.0 99.925598 166.0 100.930496 22.0 100.933403 299.0 114.949303 21.0 116.928398 999.0 125.0009 25.0 126.949203 57.0 131.952103 30.0 135.212708 20.0 148.910202 39.0 149.0009 77.0 154.944 31.0 155.951996 43.0 158.257004 18.0 163.897202 22.0 164.904907 50.0 173.469193 22.0 177.912399 20.0 178.9207 60.0 188.905899 21.0 193.032196 20.0 193.9077 70.0 194.915497 33.0 195.922806 24.0 204.257004 20.0 208.931198 100.0 209.939301 54.0 221.011307 20.0 251.037506 27.0 258.948608 19.0 263.038208 22.0 281.048798 136.0 295.028015 79.0 300.993988 29.0 313.03891 484.0 327.054504 103.0 343.972198 21.0 345.020508 25.0 375.030914 177.0 423.052704 181.0 423.179413 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353001 PEPMASS=483.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 290.153 Da; putative annotation: N/A; putative formula: C18H18N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087809:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353001 SCANS=31462 57.033199 369.0 59.0126 372.0 72.992104 178.0 73.028198 880.0 75.007599 117.0 78.958099 110.0 80.964302 130.0 85.028297 147.0 87.008003 169.0 91.002998 999.0 95.050003 122.0 96.969498 166.0 97.065598 125.0 99.0084 151.0 99.0448 177.0 101.024696 173.0 109.029602 109.0 109.066299 131.0 111.008698 169.0 113.025101 165.0 113.061501 207.0 115.040604 113.0 121.065804 120.0 125.024399 120.0 125.061501 117.0 127.040298 111.0 137.061203 150.0 139.041397 111.0 149.061005 157.0 151.076904 110.0 155.037201 113.0 181.087296 142.0 193.088104 120.0 203.072495 112.0 207.103607 119.0 245.118896 134.0 255.139603 159.0 273.151001 115.0 285.150787 137.0 287.1297 135.0 287.161987 109.0 289.110687 112.0 289.147888 133.0 331.157288 195.0 333.138397 137.0 361.168488 206.0 407.171997 155.0 437.180511 796.0 439.201385 150.0 483.180908 810.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353002 PEPMASS=317.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 88.0852 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_5:scan:3508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353002 SCANS=31463 54.005402 20.0 59.012299 474.0 67.991501 27.0 78.957497 327.0 79.955902 28.0 80.963799 34.0 86.412498 21.0 88.2117 28.0 90.002502 28.0 96.967903 790.0 100.899696 28.0 103.9189 113.0 110.034302 130.0 111.018303 35.0 117.054604 25.0 119.048599 27.0 124.005501 248.0 124.038597 121.0 124.047203 26.0 125.033897 506.0 128.033493 33.0 134.045395 201.0 138.9785 44.0 141.014694 73.0 144.064697 76.0 145.096405 135.0 150.040604 33.0 151.024399 183.0 167.044693 187.0 174.931396 25.0 180.988205 25.0 199.001602 29.0 210.999496 52.0 214.072205 28.0 221.841293 75.0 222.261505 50.0 231.174103 25.0 234.974197 184.0 257.076202 999.0 258.003906 31.0 258.079407 41.0 273.029297 69.0 282.082214 42.0 299.156891 31.0 316.914612 59.0 317.07431 75.0 317.171295 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353003 PEPMASS=843.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 650.8445 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep1:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353003 SCANS=31464 59.013599 32.0 71.013901 62.0 72.993301 62.0 75.008904 45.0 85.029602 45.0 87.008797 21.0 89.0243 19.0 99.008698 48.0 101.024399 14.0 103.0037 19.0 113.024597 116.0 131.034897 16.0 133.014099 26.0 154.996307 75.0 166.996094 13.0 193.035294 120.0 194.038498 14.0 257.028198 30.0 709.354187 36.0 710.362 22.0 743.866516 13.0 781.374329 68.0 782.382019 60.0 843.378174 999.0 843.871887 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353004 PEPMASS=263.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:3262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353004 SCANS=31465 73.028297 47.0 95.012299 13.0 109.027702 12.0 115.053902 18.0 117.033501 15.0 124.015404 12.0 130.040695 14.0 131.048904 60.0 141.033096 16.0 143.049103 50.0 145.028397 174.0 146.036194 120.0 147.0439 68.0 149.059296 14.0 157.064804 26.0 158.036102 30.0 159.044006 999.0 160.051697 80.0 161.022797 27.0 162.031006 11.0 163.039093 44.0 165.017593 10.0 169.028503 87.0 171.043396 10.0 173.059692 96.0 174.031097 23.0 175.039093 62.0 175.075195 35.0 177.054993 15.0 180.041702 52.0 185.023605 10.0 186.031799 40.0 187.039001 257.0 189.054596 19.0 189.091202 21.0 190.026794 11.0 191.070007 51.0 201.054703 254.0 202.061905 16.0 203.034302 90.0 204.042297 84.0 217.048904 15.0 218.057404 31.0 219.065598 429.0 219.098206 12.0 242.986206 11.0 263.055786 788.0 263.089996 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353005 PEPMASS=741.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 580.3637 Da; putative annotation: N/A; putative formula: C34H44N8O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353005 SCANS=31466 52.344299 11.0 56.724998 11.0 59.012901 139.0 70.247101 11.0 71.013 93.0 73.028603 52.0 83.013 16.0 83.262901 10.0 85.028603 59.0 87.008003 24.0 89.023499 40.0 97.0373 11.0 99.044296 999.0 101.023598 87.0 103.0392 30.0 104.912003 11.0 113.023499 75.0 116.341904 14.0 119.034203 15.0 127.039398 18.0 143.034607 24.0 153.363602 11.0 154.2686 11.0 161.044907 75.0 163.060303 19.0 196.829803 11.0 216.776993 14.0 216.786606 22.0 231.171295 11.0 233.121307 13.0 303.502106 23.0 312.603699 13.0 467.301514 114.0 595.348999 50.0 613.358398 50.0 695.401306 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353006 PEPMASS=852.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 673.4228 Da; putative annotation: N/A; putative formula: C35H63NO9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:6153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353006 SCANS=31467 82.812202 39.0 83.012901 71.0 85.028397 79.0 89.017799 77.0 89.023499 999.0 90.572403 45.0 95.012703 70.0 95.565399 42.0 101.016296 63.0 101.023399 863.0 101.612999 39.0 113.023598 372.0 119.033699 216.0 131.033707 66.0 143.033798 66.0 149.345901 42.0 161.043701 67.0 165.767197 48.0 175.298004 45.0 178.957596 41.0 189.066193 52.0 305.060699 85.0 363.327698 75.0 385.262512 48.0 390.371887 81.0 644.593079 166.0 695.932617 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353007 PEPMASS=872.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.6632 Da; putative annotation: N/A; putative formula: C44H87NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:7645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353007 SCANS=31468 78.958397 66.0 85.028801 61.0 89.023697 999.0 95.012703 77.0 101.023598 882.0 107.895699 66.0 113.023499 406.0 113.416199 56.0 119.033897 277.0 131.641205 55.0 143.034698 117.0 152.995102 97.0 161.045807 90.0 179.056107 57.0 195.644501 56.0 197.169907 55.0 281.249207 85.0 292.281311 61.0 305.024689 121.0 351.944702 61.0 355.768494 64.0 367.358612 154.0 505.355103 60.0 510.240906 62.0 641.916687 65.0 664.661194 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353008 PEPMASS=858.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.0881 Da; putative annotation: N/A; putative formula: C31H29N5O3S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-WM_n:scan:7250 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353008 SCANS=31469 83.0131 41.0 85.028603 90.0 87.007797 65.0 89.023598 999.0 90.026802 83.0 95.012802 41.0 101.023499 765.0 102.026901 72.0 113.023598 357.0 114.026901 32.0 119.033798 153.0 131.0345 40.0 143.0336 85.0 161.044693 81.0 179.056305 45.0 186.896606 34.0 256.429688 31.0 271.015289 30.0 305.055115 62.0 347.660797 34.0 367.363098 62.0 392.393188 60.0 408.386902 40.0 649.63208 124.0 650.63562 37.0 708.35907 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353009 PEPMASS=278.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 (delta mass: 18.9249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:IROA_PLATE_neg_3_C:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353009 SCANS=31470 59.012299 44.0 116.927299 999.0 117.927597 45.0 119.015602 38.0 121.012901 10.0 192.988098 11.0 217.101807 62.0 259.112701 83.0 259.817596 14.0 260.114594 17.0 260.819 35.0 277.182098 53.0 277.821411 120.0 278.178589 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353010 PEPMASS=305.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 79.9452 Da; putative annotation: N/A; putative formula: HOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0030_MX746106_negBA_26-026:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353010 SCANS=31471 59.0126 46.0 79.959602 29.0 80.963799 11.0 95.052902 31.0 96.956299 79.0 101.023697 177.0 109.027397 13.0 122.033096 13.0 123.045601 518.0 161.055801 46.0 161.067001 36.0 163.077606 327.0 207.060394 127.0 223.146103 60.0 225.075104 515.0 225.108505 36.0 305.033386 999.0 305.076508 28.0 305.110809 42.0 305.1409 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353011 PEPMASS=303.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Asp (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20210908urineHILICDDMS_HILICneg:scan:5327 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353011 SCANS=31472 58.028301 25.0 59.012402 50.0 61.276001 16.0 71.012497 249.0 88.039001 225.0 97.518303 21.0 100.038696 26.0 101.070702 196.0 102.054703 37.0 109.039398 55.0 110.059799 43.0 115.002403 245.0 115.049896 20.0 117.250999 19.0 126.491203 18.0 127.050102 999.0 128.033997 202.0 129.102402 29.0 132.029007 212.0 143.081696 45.0 145.060593 89.0 155.081696 44.0 169.061005 258.0 173.576599 19.0 181.060699 27.0 184.585693 20.0 187.071396 174.0 188.055405 70.0 199.071793 195.0 241.083496 28.0 285.075287 22.0 296.441803 19.0 303.083588 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353012 PEPMASS=213.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 41.0156 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:10711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353012 SCANS=31473 125.870499 239.0 130.037903 114.0 154.036194 124.0 156.053406 996.0 157.064102 672.0 182.043396 68.0 183.039703 999.0 183.052094 34.0 184.050095 981.0 185.054199 341.0 197.986099 88.0 211.035797 109.0 213.051193 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353013 PEPMASS=1594.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1415.2715 Da; putative annotation: N/A; putative formula: C85H166N6O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353013 SCANS=31474 78.489197 45.0 83.012901 41.0 85.028702 61.0 87.0075 88.0 89.023499 999.0 90.026703 65.0 101.023499 971.0 102.026703 68.0 113.0233 399.0 119.033997 264.0 131.033401 48.0 131.177002 48.0 143.034302 78.0 146.966705 45.0 161.044205 83.0 166.389404 45.0 260.772003 45.0 284.922394 48.0 305.035004 106.0 307.815613 45.0 312.905212 43.0 323.294708 203.0 333.279114 463.0 334.283295 272.0 335.286713 119.0 339.325592 80.0 359.295502 90.0 364.352509 54.0 443.460907 51.0 551.95343 45.0 620.581299 53.0 693.590698 49.0 1111.143799 57.0 1310.549316 53.0 1462.536865 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353014 PEPMASS=535.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONATE (delta mass: 342.1837 Da; putative annotation: N/A; putative formula: C14H26N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ159_neg_1:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353014 SCANS=31475 57.033501 346.0 59.012901 533.0 69.0336 143.0 71.0131 140.0 71.049202 133.0 72.992302 411.0 73.028702 271.0 78.917999 113.0 79.9562 171.0 80.964203 168.0 83.049301 271.0 85.028603 239.0 87.007797 206.0 87.044296 162.0 95.0494 138.0 96.959198 404.0 97.0653 121.0 99.007896 171.0 99.044098 120.0 109.064697 161.0 111.044502 156.0 113.023102 139.0 113.060097 98.0 116.927803 292.0 121.065399 124.0 123.044296 128.0 123.081001 114.0 125.023697 140.0 125.060097 174.0 126.085403 99.0 129.054596 104.0 139.040405 114.0 139.075195 98.0 161.096603 156.0 163.114502 99.0 201.127701 163.0 221.296799 211.0 221.321899 191.0 227.143799 120.0 255.140198 108.0 309.186005 106.0 313.17981 105.0 341.213409 106.0 359.185608 132.0 362.8349 104.0 445.229797 107.0 452.016113 110.0 473.208099 117.0 491.227203 271.0 535.219482 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353015 PEPMASS=899.804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.7478 Da; putative annotation: N/A; putative formula: C43H92N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SPC-WM_n:scan:6772 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353015 SCANS=31476 78.871803 40.0 85.0289 54.0 87.008003 50.0 89.017899 67.0 89.023697 999.0 90.026901 94.0 91.049301 40.0 101.023598 633.0 102.026802 62.0 106.497101 45.0 113.023804 360.0 119.034203 232.0 143.034607 68.0 161.044495 59.0 179.056595 67.0 182.2043 42.0 216.485001 45.0 220.397705 41.0 239.236496 55.0 250.142593 47.0 280.264099 115.0 281.268188 79.0 294.639496 48.0 305.015808 83.0 305.057312 104.0 308.256409 51.0 363.363892 80.0 434.400513 55.0 672.631104 105.0 673.632874 427.0 691.643677 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353016 PEPMASS=502.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 299.1439 Da; putative annotation: N/A; putative formula: C18H22NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353016 SCANS=31477 58.008202 200.0 59.0144 200.0 87.006104 171.0 89.022003 200.0 101.025101 200.0 102.027603 171.0 111.002296 171.0 113.0177 200.0 119.032997 999.0 120.039497 400.0 125.022003 171.0 129.019608 171.0 142.052597 200.0 143.052704 200.0 161.0448 400.0 172.015503 171.0 179.051498 200.0 185.041397 171.0 203.067307 171.0 217.002808 171.0 220.088104 200.0 221.0858 200.0 280.105194 171.0 300.98349 171.0 309.085693 171.0 355.037415 171.0 358.991302 171.0 360.011902 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353017 PEPMASS=741.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 580.2132 Da; putative annotation: N/A; putative formula: C32H36O8S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_33b_NEG:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353017 SCANS=31478 52.726601 113.0 58.6203 98.0 59.012901 539.0 71.012901 262.0 71.180199 109.0 72.992104 188.0 73.028198 343.0 75.007698 174.0 82.028999 192.0 85.028297 253.0 86.023598 271.0 87.007698 196.0 101.0233 355.0 113.023399 357.0 124.039398 196.0 128.034302 406.0 158.460693 110.0 161.044495 187.0 175.087601 106.0 176.070908 214.0 177.066895 545.0 178.122894 115.0 191.082596 252.0 218.501999 452.0 218.529404 405.0 219.077805 999.0 233.282593 105.0 243.049805 106.0 243.077194 228.0 261.0896 650.0 303.172913 150.0 322.4151 106.0 648.24231 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353018 PEPMASS=975.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 634.4042 Da; putative annotation: N/A; putative formula: C31H58N2O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ar.el._2-B,1_01_16842:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353018 SCANS=31479 101.025002 42.0 113.0243 120.0 114.027603 11.0 119.0355 29.0 125.022202 19.0 131.035706 72.0 143.036407 128.0 159.027802 15.0 161.046097 208.0 162.049805 22.0 179.057098 261.0 180.061905 21.0 221.066803 999.0 222.069107 100.0 223.070297 18.0 245.066299 17.0 263.0784 267.0 264.080505 26.0 293.090607 29.0 305.0896 17.0 323.097992 152.0 324.098206 26.0 455.137207 12.0 473.362793 187.0 474.366486 51.0 475.362701 11.0 605.402893 205.0 606.408081 74.0 607.404724 18.0 749.454224 11.0 767.45929 568.0 768.46759 268.0 769.468201 79.0 770.47052 17.0 929.506775 55.0 930.520386 21.0 931.519104 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353019 PEPMASS=443.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.1729 Da; putative annotation: N/A; putative formula: C9H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:61:scan:3526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353019 SCANS=31480 71.014099 236.0 72.993202 18.0 73.029701 68.0 83.014397 30.0 85.029999 91.0 87.009499 30.0 89.025101 224.0 95.014702 11.0 99.009804 18.0 101.025497 432.0 113.025803 132.0 119.035797 115.0 143.034805 16.0 161.045197 32.0 179.054504 72.0 379.211792 18.0 397.223297 999.0 443.230103 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353020 PEPMASS=448.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 273.2181 Da; putative annotation: N/A; putative formula: C12H27N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3303 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353020 SCANS=31481 57.0331 98.0 57.6782 56.0 59.012501 177.0 71.012497 331.0 72.991798 80.0 75.007301 828.0 76.010696 75.0 85.027901 451.0 86.031502 115.0 87.007301 141.0 91.7938 82.0 94.231003 63.0 99.6912 69.0 107.445297 54.0 109.273598 56.0 113.023102 249.0 114.026001 69.0 138.219101 63.0 157.014008 81.0 169.341202 69.0 189.878204 64.0 290.060394 73.0 448.241302 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353021 PEPMASS=541.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 66.0118 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F6:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353021 SCANS=31482 51.085098 158.0 59.013199 602.0 61.9944 171.0 70.177002 178.0 71.013397 624.0 71.430603 181.0 83.021698 189.0 89.0243 999.0 93.110703 204.0 101.024696 313.0 113.025299 205.0 119.035004 195.0 122.835899 201.0 151.270706 186.0 213.653 201.0 256.690613 205.0 399.476288 205.0 462.02359 235.0 501.084412 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353022 PEPMASS=401.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 252.1711 Da; putative annotation: N/A; putative formula: C11H20N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:12224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353022 SCANS=31483 59.016899 99.0 59.023499 49.0 71.015404 108.0 89.024399 759.0 101.031998 194.0 113.025597 291.0 119.035896 664.0 125.025002 108.0 131.032303 147.0 171.103302 210.0 181.079803 43.0 201.127808 137.0 209.118805 140.0 291.197906 714.0 292.194885 55.0 301.16391 168.0 309.212708 85.0 312.108795 114.0 401.12381 258.0 401.194214 612.0 401.211792 612.0 401.251587 548.0 401.280609 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353023 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 106.0781 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:19_AA_ester_V70_F3_phosphite:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353023 SCANS=31484 48.335499 46.0 55.404701 51.0 56.6576 45.0 57.034401 114.0 59.013599 237.0 63.1917 52.0 68.765602 50.0 69.0345 144.0 69.135002 51.0 71.013702 71.0 71.050102 123.0 72.501701 47.0 73.029404 141.0 76.083298 48.0 78.9589 66.0 84.209999 53.0 85.626801 48.0 87.008598 66.0 99.130096 47.0 101.0242 605.0 101.574799 50.0 102.006104 49.0 109.0653 54.0 115.039902 277.0 121.065697 66.0 123.0812 56.0 124.684402 56.0 126.784897 50.0 134.576706 52.0 135.967407 50.0 137.097 242.0 145.535294 48.0 146.775299 56.0 149.097198 83.0 157.0159 49.0 163.076004 63.0 165.092102 103.0 181.086899 999.0 193.087204 137.0 221.118103 101.0 226.255005 52.0 283.118591 114.0 301.129608 808.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353024 PEPMASS=299.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 118.0414 Da; putative annotation: o-Toluic acid - 40.0 eV; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353024 SCANS=31485 59.014301 170.0 71.014099 137.0 89.024498 184.0 91.055496 999.0 101.024498 11.0 113.034599 17.0 127.041397 17.0 135.044998 176.0 163.061493 14.0 219.0784 12.0 299.032898 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353025 PEPMASS=315.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 136.0521 Da; putative annotation: 2-(2-Hydroxyethoxy)phenol; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353025 SCANS=31486 59.012402 218.0 60.857201 20.0 65.409698 20.0 71.012497 119.0 72.991501 20.0 73.423698 23.0 75.828598 23.0 76.808098 27.0 82.399597 23.0 85.027802 38.0 89.022903 202.0 101.023102 179.0 102.459 24.0 104.231796 26.0 108.020203 850.0 108.025902 18.0 109.028099 424.0 113.023003 84.0 119.033699 77.0 123.043602 154.0 135.044296 143.0 147.252701 24.0 151.039001 165.0 152.0103 999.0 153.018097 760.0 153.054504 204.0 161.774902 23.0 163.0383 31.0 165.017899 33.0 195.028595 172.0 255.050903 66.0 315.071686 198.0 315.109192 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353026 PEPMASS=400.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 89.056 Da; putative annotation: N/A; putative formula: C2H7N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC02_Hilic_neg:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353026 SCANS=31487 61.986599 18.0 73.037598 20.0 73.044701 138.0 74.022903 149.0 84.047997 21.0 87.058403 86.0 88.036102 43.0 88.042397 152.0 101.073196 255.0 115.088402 297.0 126.057701 104.0 127.052696 39.0 128.037094 78.0 129.100906 26.0 129.109497 249.0 137.071396 54.0 141.066193 110.0 143.086197 110.0 143.121399 152.0 144.073395 194.0 145.060394 167.0 149.918793 28.0 154.0634 258.0 154.095703 301.0 155.083893 259.0 157.045807 58.0 157.086304 145.0 165.102295 30.0 167.017197 552.0 168.081604 90.0 169.094299 60.0 172.110306 999.0 173.100403 137.0 182.094803 358.0 186.116104 94.0 198.086594 97.0 200.110397 196.0 200.135605 326.0 200.148407 131.0 208.107605 133.0 225.140701 242.0 229.127304 175.0 271.179993 228.0 293.224091 59.0 311.216797 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353027 PEPMASS=703.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 510.3951 Da; putative annotation: N/A; putative formula: C29H55N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353027 SCANS=31488 57.0336 87.0 58.568802 80.0 59.012798 547.0 61.987202 116.0 62.587898 90.0 62.693901 93.0 63.797901 79.0 65.226997 101.0 71.012802 795.0 72.991997 104.0 75.007698 315.0 75.434402 81.0 85.028503 609.0 89.0233 171.0 93.1987 99.0 99.007797 112.0 113.023499 999.0 114.087898 97.0 125.096199 391.0 175.023193 104.0 183.102203 322.0 187.097107 517.0 194.267303 90.0 201.112793 118.0 209.117905 152.0 243.196503 205.0 244.881104 86.0 255.233002 583.0 303.506897 232.0 336.976196 88.0 394.072998 92.0 458.312897 349.0 459.315887 134.0 702.516113 159.0 703.427307 117.0 703.515808 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353028 PEPMASS=415.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 212.0474 Da; putative annotation: N/A; putative formula: C13H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run489:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353028 SCANS=31489 93.034698 178.0 119.050301 999.0 135.045303 184.0 147.9151 72.0 171.045395 92.0 202.0504 73.0 202.078796 932.0 202.096497 63.0 202.101105 100.0 203.071503 84.0 255.066803 97.0 268.074188 62.0 269.082001 182.0 281.045593 94.0 295.060791 66.0 296.068695 130.0 297.076813 238.0 297.112915 108.0 311.09259 174.0 323.092499 118.0 402.110596 162.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353029 PEPMASS=873.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 694.1144 Da; putative annotation: N/A; putative formula: C24H27N10O9PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-GM_n:scan:6363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353029 SCANS=31490 89.023697 999.0 95.093002 88.0 95.8106 97.0 101.023499 866.0 113.023804 456.0 119.034103 201.0 125.0243 96.0 138.772995 90.0 143.034302 84.0 161.044693 113.0 161.882904 84.0 182.945801 96.0 215.446198 212.0 215.468002 121.0 239.239197 98.0 269.271301 101.0 280.265686 183.0 280.700287 86.0 305.04129 119.0 337.348389 235.0 408.385895 219.0 548.588318 106.0 603.519409 103.0 646.615723 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353030 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 232.0738 Da; putative annotation: N/A; putative formula: C13H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353030 SCANS=31491 55.018101 71.0 57.033501 100.0 59.012901 238.0 69.0336 61.0 71.012703 94.0 72.991997 269.0 73.028503 153.0 75.007797 152.0 81.034103 81.0 83.013199 243.0 83.049202 105.0 85.028503 236.0 87.007797 237.0 97.028801 82.0 99.007797 200.0 99.044296 134.0 101.023598 139.0 107.0495 79.0 110.023903 88.0 111.007896 76.0 111.044197 111.0 113.0233 95.0 115.039398 109.0 122.0606 60.0 123.044601 96.0 124.039497 77.0 127.0392 75.0 137.060104 116.0 138.056305 63.0 145.065308 63.0 147.080994 87.0 149.059998 106.0 167.070999 74.0 175.076599 108.0 175.112595 57.0 185.097794 63.0 187.112396 62.0 189.092194 88.0 201.125793 57.0 219.880997 344.0 227.107697 70.0 229.121796 65.0 231.063507 63.0 235.097504 59.0 245.120407 62.0 271.136108 72.0 289.110107 58.0 319.127991 116.0 351.146515 176.0 395.139191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353031 PEPMASS=726.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 533.4804 Da; putative annotation: N/A; putative formula: C34H63NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW5_PLANK_NEG:scan:6228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353031 SCANS=31492 59.013802 157.0 66.466904 22.0 71.013802 282.0 72.992897 47.0 75.008598 89.0 80.724098 52.0 85.029297 223.0 87.008698 111.0 89.0242 80.0 99.008202 42.0 113.024399 384.0 175.025497 32.0 193.0354 36.0 205.784897 28.0 253.217194 52.0 266.210693 29.0 287.092896 33.0 311.035187 29.0 532.472717 33.0 550.482727 129.0 606.360229 28.0 666.487122 28.0 708.509827 36.0 726.361511 38.0 726.515076 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353032 PEPMASS=210.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 38.8893 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00000000poole_4_01_14268:scan:8762 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353032 SCANS=31493 16.3419 90.0 17.391399 90.0 20.1285 90.0 33.163799 90.0 37.247002 90.0 47.165001 81.0 48.247898 81.0 49.414101 81.0 50.823898 81.0 50.972801 81.0 52.222698 81.0 52.979198 81.0 53.3619 81.0 54.1684 81.0 54.813 81.0 54.896702 81.0 55.8871 81.0 56.158001 81.0 56.2327 81.0 56.373798 81.0 56.803001 81.0 58.166698 81.0 58.466 81.0 59.380699 81.0 59.686798 81.0 59.9851 81.0 61.1623 81.0 62.343399 90.0 63.563499 81.0 76.199799 81.0 76.970497 387.0 80.559402 81.0 81.579697 81.0 84.5019 81.0 85.994698 81.0 86.7761 81.0 87.692802 90.0 88.274002 81.0 115.062897 90.0 125.7714 90.0 135.375793 90.0 141.986404 90.0 142.784103 90.0 151.669693 90.0 154.947403 999.0 155.947403 144.0 158.081299 99.0 169.541 90.0 193.449707 90.0 208.325699 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353033 PEPMASS=1599.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1420.24 Da; putative annotation: N/A; putative formula: C64H56N14O13S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6456 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353033 SCANS=31494 78.958298 22.0 83.012901 46.0 85.028503 61.0 87.007797 38.0 88.039497 26.0 89.016998 34.0 89.023499 999.0 90.026604 27.0 95.012802 41.0 101.023399 835.0 101.030998 35.0 102.0271 23.0 113.023499 434.0 119.033798 252.0 131.033798 51.0 140.0112 21.0 143.034302 75.0 149.044601 22.0 152.995499 21.0 161.044403 52.0 179.055695 80.0 196.0383 21.0 215.819794 22.0 239.237595 49.0 250.656906 18.0 280.263214 127.0 281.24649 43.0 283.263489 136.0 284.267914 26.0 305.038788 32.0 308.260712 39.0 309.279785 508.0 309.316406 84.0 310.283386 146.0 310.31839 28.0 337.311096 97.0 338.31369 33.0 339.325592 19.0 355.321991 80.0 356.321686 22.0 380.3526 96.0 381.355988 42.0 480.306091 27.0 618.581604 437.0 619.586914 371.0 636.593201 92.0 637.594971 47.0 798.643982 55.0 799.639526 43.0 1193.763672 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353034 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 256.1467 Da; putative annotation: N/A; putative formula: C10H20N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_056:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353034 SCANS=31495 57.033501 660.0 58.666599 126.0 59.012699 999.0 66.500603 150.0 69.033897 176.0 71.0131 218.0 71.049301 164.0 72.992401 317.0 73.028297 574.0 80.963501 192.0 83.049004 170.0 85.028297 275.0 87.007599 580.0 87.044197 226.0 95.049103 136.0 96.959 258.0 97.0289 287.0 97.064598 205.0 99.0438 216.0 107.047203 125.0 109.029198 175.0 109.064796 291.0 111.007698 170.0 111.043404 315.0 113.0224 217.0 113.058701 171.0 121.064003 151.0 123.0802 273.0 125.060204 244.0 125.095596 133.0 127.040398 149.0 135.080902 230.0 137.058304 174.0 137.094894 182.0 139.0392 165.0 139.0746 155.0 149.095901 146.0 153.090302 147.0 173.096298 154.0 187.108002 197.0 201.127396 139.0 215.105606 157.0 257.194489 198.0 269.15451 138.0 273.146912 186.0 371.188385 168.0 389.198792 152.0 433.193115 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353035 PEPMASS=574.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Bromo-6-chloro-7-deazapurine (delta mass: 344.4759 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_16a_NEG:scan:4208 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353035 SCANS=31496 56.858299 109.0 59.012798 184.0 61.9874 140.0 78.9179 255.0 80.916 504.0 96.958603 120.0 119.301003 100.0 160.551498 108.0 220.976395 445.0 229.916107 112.0 293.213104 195.0 297.244812 189.0 298.247314 204.0 315.252899 230.0 316.257202 300.0 320.811615 99.0 538.408875 999.0 574.330627 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353036 PEPMASS=384.935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 225.8901 Da; putative annotation: N/A; putative formula: C5H-2N4O-1S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4887 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353036 SCANS=31497 51.598598 60.0 53.679798 64.0 57.034 900.0 57.811501 61.0 59.009998 55.0 62.9076 62.0 63.023499 197.0 65.002899 294.0 65.039299 161.0 68.107002 66.0 69.0345 67.0 73.379402 60.0 73.872704 66.0 75.834 73.0 77.283501 55.0 81.034302 108.0 89.039398 155.0 91.055397 142.0 93.0345 63.0 102.047401 235.0 103.055199 268.0 104.106903 67.0 107.050003 152.0 117.034798 72.0 118.292801 63.0 119.050102 253.0 122.2164 68.0 130.042206 999.0 131.050201 721.0 132.0215 727.0 133.029404 192.0 137.060898 76.0 143.050095 171.0 145.029297 371.0 146.037094 123.0 146.091003 70.0 147.0448 104.0 147.491501 75.0 159.045105 97.0 160.016495 333.0 168.307404 68.0 182.607697 90.0 187.0401 139.0 219.905899 73.0 277.489685 65.0 291.731689 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353037 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 154.0788 Da; putative annotation: N/A; putative formula: C12H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_071:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353037 SCANS=31498 57.0336 637.0 59.012901 999.0 69.034302 207.0 71.013 231.0 71.0494 179.0 72.992104 332.0 73.028503 341.0 80.963898 266.0 83.049301 264.0 85.028603 287.0 87.007698 306.0 95.048698 267.0 96.959099 323.0 97.028198 298.0 97.065201 197.0 99.008301 149.0 99.043701 288.0 107.049301 185.0 109.064598 305.0 111.044098 331.0 113.023399 153.0 121.065002 274.0 123.080299 147.0 125.022903 149.0 125.059502 199.0 133.064804 132.0 135.0802 283.0 147.080994 159.0 149.097107 146.0 161.096802 167.0 171.081604 152.0 173.096802 181.0 173.131699 133.0 175.075302 132.0 178.2892 182.0 187.110992 138.0 189.127502 164.0 197.132507 241.0 201.128998 147.0 203.105606 205.0 213.127106 183.0 215.1427 461.0 231.137802 146.0 241.159103 414.0 259.170013 570.0 285.145508 182.0 303.15921 617.0 329.135712 147.0 347.149811 324.0 391.151703 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353038 PEPMASS=611.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 400.1654 Da; putative annotation: N/A; putative formula: C19H29O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-1-E159_IR002_030:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353038 SCANS=31499 52.009602 113.0 52.720699 129.0 53.702202 128.0 59.012199 213.0 67.529999 117.0 71.012199 999.0 72.248299 138.0 73.028 239.0 85.027901 710.0 92.050201 195.0 101.022903 834.0 113.023697 234.0 129.350296 145.0 199.969498 172.0 211.088898 156.0 545.475586 203.0 609.524902 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353039 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 154.0632 Da; putative annotation: N/A; putative formula: C8H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353039 SCANS=31500 56.771702 80.0 59.012699 197.0 68.1408 73.0 69.0336 107.0 71.012901 159.0 71.0495 90.0 72.992203 178.0 73.028397 213.0 75.007896 87.0 83.0494 87.0 85.028297 139.0 87.007599 205.0 87.043999 107.0 89.023102 186.0 95.049301 116.0 97.028397 131.0 99.0438 195.0 100.038597 95.0 101.023399 135.0 109.0289 71.0 109.064598 95.0 111.044197 157.0 113.023399 101.0 113.060501 81.0 115.039398 145.0 121.064301 150.0 123.044403 93.0 125.023804 79.0 125.059898 154.0 127.039497 100.0 127.5214 86.0 128.426102 80.0 131.033905 79.0 135.079407 71.0 137.060196 86.0 139.075897 94.0 141.054993 134.0 143.034302 94.0 153.055801 116.0 160.842194 120.0 171.029602 83.0 219.438995 381.0 219.465302 150.0 235.081894 116.0 241.108398 85.0 257.1026 83.0 285.098511 175.0 303.071594 135.0 303.108795 999.0 303.14801 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353040 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbose (delta mass: 15.9943 Da; putative annotation: N/A; putative formula: O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:A3_Hilic_neg:scan:3082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353040 SCANS=31501 69.039101 15.0 71.013702 107.0 72.992996 15.0 75.009003 824.0 76.968399 95.0 87.009399 34.0 89.021797 34.0 99.009201 108.0 116.9282 323.0 129.018005 82.0 158.917999 460.0 158.926407 91.0 159.891907 750.0 176.894608 999.0 176.922394 48.0 176.935699 181.0 179.046494 97.0 179.101807 170.0 195.059998 101.0 195.135498 76.0 195.143799 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353041 PEPMASS=543.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 350.1006 Da; putative annotation: 5-O-Feruloylquinic acid; putative formula: C17H18O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA2_1_C18neg:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353041 SCANS=31502 57.0331 28.0 59.012501 192.0 59.4505 26.0 62.551498 26.0 71.012398 99.0 84.250099 30.0 85.028099 314.0 85.6054 28.0 87.007301 41.0 91.009003 32.0 93.033096 110.0 95.012398 92.0 99.007401 86.0 103.002296 38.0 111.0438 53.0 113.023102 314.0 115.001999 34.0 117.017998 57.0 120.000702 28.0 121.057899 32.0 121.113098 31.0 132.044006 40.0 134.035995 460.0 137.023804 62.0 138.789795 36.0 149.059799 88.0 155.034195 63.0 156.228302 38.0 173.044693 373.0 175.0233 64.0 178.026398 285.0 191.054703 335.0 193.049805 999.0 212.002502 154.0 367.104004 101.0 369.081207 52.0 543.135071 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353042 PEPMASS=507.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 314.1524 Da; putative annotation: SPECTINOMYCIN; putative formula: C14H22N2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353042 SCANS=31503 57.033401 298.0 59.012699 396.0 69.033501 165.0 71.012703 197.0 72.991997 448.0 73.028503 999.0 75.007698 193.0 83.012604 188.0 83.048798 138.0 85.028198 154.0 87.007896 179.0 87.0438 237.0 95.049301 171.0 97.028397 347.0 99.0075 151.0 99.043999 249.0 101.023201 229.0 107.049202 134.0 109.028603 266.0 109.065002 200.0 111.043999 200.0 113.059402 136.0 115.039703 137.0 121.065598 149.0 123.044403 149.0 127.0392 157.0 134.906204 146.0 137.059906 207.0 139.039307 159.0 149.060196 193.0 153.055099 166.0 165.054703 190.0 177.054199 133.0 177.092606 124.0 187.076294 146.0 189.091599 136.0 199.113205 171.0 225.930099 143.0 225.951294 209.0 229.122803 125.0 241.119995 130.0 257.154999 161.0 271.135986 205.0 275.094086 139.0 311.127899 221.0 311.164886 149.0 313.144989 147.0 327.162811 155.0 355.154907 231.0 507.188812 994.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353043 PEPMASS=749.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTOSE (delta mass: 570.2694 Da; putative annotation: N/A; putative formula: C22H46N6O5S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:11053 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353043 SCANS=31504 52.065399 63.0 55.038799 70.0 57.034 72.0 59.013199 337.0 67.493698 74.0 68.414703 67.0 69.934402 66.0 71.013298 257.0 77.947502 78.0 88.096901 74.0 89.024101 367.0 97.065598 188.0 98.613297 87.0 101.0243 301.0 103.0522 83.0 110.673401 82.0 112.985497 387.0 113.024498 189.0 117.759697 90.0 119.034897 142.0 121.065903 165.0 125.024399 92.0 125.097099 213.0 135.081497 655.0 136.084793 92.0 140.091003 80.0 179.056503 80.0 180.669098 88.0 185.1185 154.0 235.134598 311.0 249.149704 450.0 283.68689 81.0 287.165894 134.0 289.181885 93.0 298.543915 105.0 305.175995 999.0 305.191589 107.0 306.179596 152.0 307.191895 181.0 397.134613 152.0 415.14621 186.0 463.948914 99.0 592.800171 99.0 732.65448 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353044 PEPMASS=399.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 62.0944 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:19_AA_ester_V70_F3_phosphite:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353044 SCANS=31505 57.034401 55.0 59.013599 148.0 62.963902 200.0 63.6908 47.0 65.6241 41.0 67.4161 46.0 68.660698 46.0 69.034401 71.0 72.499901 41.0 73.029198 49.0 80.974503 300.0 84.938698 51.0 87.045097 81.0 98.705704 51.0 99.044998 230.0 99.925697 105.0 100.933403 213.0 109.065697 129.0 115.040001 123.0 116.928299 999.0 118.100998 59.0 127.076202 55.0 128.625 47.0 131.034897 293.0 137.060501 54.0 143.035004 104.0 145.050903 91.0 159.066101 90.0 165.129105 59.0 167.107803 66.0 169.086899 101.0 172.466705 56.0 223.134201 109.0 301.181488 69.0 337.112396 96.0 353.233398 143.0 388.516388 46.0 399.112091 211.0 399.198914 166.0 399.239014 304.0 399.270508 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353045 PEPMASS=275.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asn-Ser (delta mass: 57.0207 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_Sa_12:scan:4746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353045 SCANS=31506 52.507301 10.0 61.549 12.0 72.0075 16.0 73.0392 124.0 74.023102 175.0 85.0242 12.0 96.007401 136.0 96.0438 13.0 98.023102 44.0 104.033798 418.0 109.038902 16.0 113.034302 17.0 127.049797 19.0 139.049896 52.0 140.033707 12.0 154.013199 151.0 157.060898 57.0 170.041794 21.0 170.055695 999.0 171.039902 46.0 188.065903 146.0 196.072403 15.0 228.061401 57.0 245.088303 60.0 258.072388 55.0 275.058685 18.0 275.098785 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353046 PEPMASS=702.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 553.4727 Da; putative annotation: N/A; putative formula: C34H59N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353046 SCANS=31507 55.1175 57.0 57.033401 102.0 59.012798 346.0 60.2416 63.0 60.762901 70.0 68.5121 71.0 71.012802 683.0 72.991997 153.0 74.469101 78.0 74.605301 57.0 74.689301 66.0 75.007698 211.0 77.763603 55.0 80.615898 68.0 80.964203 230.0 82.513603 103.0 83.012901 62.0 83.527298 68.0 85.028503 546.0 87.007698 289.0 89.0233 120.0 94.979797 102.0 95.012802 71.0 99.007797 146.0 103.071198 68.0 104.589996 56.0 113.023499 999.0 115.002502 74.0 116.3564 65.0 122.389999 63.0 131.033798 57.0 132.392197 79.0 164.985504 105.0 189.247894 56.0 197.190598 79.0 209.564499 96.0 209.576096 154.0 211.569504 73.0 224.919495 66.0 225.007004 146.0 232.986206 73.0 303.511688 105.0 347.913696 71.0 385.917511 57.0 452.322693 66.0 604.242615 78.0 701.336792 183.0 702.517395 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353047 PEPMASS=392.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-His (delta mass: 110.0738 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096904_n:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353047 SCANS=31508 58.028301 19.0 78.957703 21.0 93.044098 42.0 108.055199 47.0 110.071098 304.0 127.050102 265.0 132.055801 32.0 136.0504 29.0 137.034302 42.0 154.061203 999.0 167.045395 49.0 167.092896 127.0 197.556503 25.0 203.093399 70.0 206.080093 24.0 220.120407 60.0 221.104004 77.0 237.125504 37.0 238.1306 136.0 282.122192 52.0 283.892914 21.0 382.826202 24.0 392.193787 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353048 PEPMASS=779.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 586.2746 Da; putative annotation: N/A; putative formula: C28H46N2O7S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353048 SCANS=31509 71.012497 145.0 71.013 251.0 71.013603 335.0 71.014198 269.0 71.014702 156.0 72.992104 195.0 72.992699 272.0 72.993301 232.0 72.993896 137.0 85.027702 211.0 85.028503 407.0 85.029198 601.0 85.029999 548.0 85.030701 336.0 85.031403 141.0 95.013802 142.0 95.014702 120.0 113.021698 330.0 113.022903 660.0 113.024002 999.0 113.0252 958.0 113.026299 603.0 113.027397 274.0 175.021896 114.0 175.024094 162.0 175.026306 141.0 193.031097 117.0 193.0336 186.0 193.036102 196.0 193.038696 128.0 198.090698 138.0 198.093399 147.0 213.111801 115.0 213.114807 169.0 213.117706 161.0 226.120895 117.0 226.124207 142.0 228.133499 131.0 228.136703 231.0 228.139999 292.0 228.143295 216.0 228.146606 119.0 515.28949 163.0 515.300598 137.0 559.275696 176.0 559.288208 186.0 559.300781 121.0 603.255493 133.0 603.26947 183.0 603.28363 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353049 PEPMASS=437.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 244.183 Da; putative annotation: N/A; putative formula: C17H24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ72_neg_1:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353049 SCANS=31510 57.0336 136.0 59.012798 464.0 71.012802 127.0 71.375603 71.0 72.991997 203.0 73.028397 136.0 75.007797 167.0 78.917801 92.0 80.915802 83.0 80.964203 83.0 83.049202 132.0 85.028397 325.0 87.007896 187.0 95.012901 83.0 96.9589 224.0 99.007698 119.0 103.002296 82.0 107.050697 76.0 111.007896 84.0 113.023399 499.0 116.927299 75.0 125.059601 93.0 135.080399 82.0 162.838593 127.0 165.090393 89.0 175.024094 111.0 195.139008 105.0 199.9021 82.0 218.783997 599.0 219.138596 248.0 227.872101 88.0 243.101196 75.0 255.176697 80.0 261.185303 180.0 270.923615 145.0 287.239014 107.0 303.154907 149.0 305.174591 101.0 321.958191 97.0 349.239594 181.0 375.215607 144.0 375.260986 128.0 393.226288 153.0 393.273193 108.0 401.196594 95.0 402.926086 84.0 418.96051 999.0 419.205902 128.0 436.977295 85.0 437.218811 622.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353050 PEPMASS=870.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.1361 Da; putative annotation: N/A; putative formula: C34H29NO13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:731_SPC-GM_n:scan:6059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353050 SCANS=31511 77.874496 96.0 85.9729 68.0 89.023598 999.0 99.751404 86.0 101.023499 665.0 113.023499 380.0 119.033798 222.0 143.033707 111.0 150.979797 77.0 161.045502 73.0 165.344604 65.0 166.416702 68.0 177.475204 82.0 212.362701 718.0 239.237595 92.0 280.266205 167.0 305.040405 165.0 335.333801 100.0 406.367401 98.0 442.897491 78.0 583.310791 81.0 644.59613 389.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353051 PEPMASS=539.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 314.1163 Da; putative annotation: N/A; putative formula: C19H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:8_Lab_33_A45M_Neg_MS2_1_28_07_2021:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353051 SCANS=31512 201.093399 154.0 311.1604 154.0 313.109314 154.0 315.154694 154.0 343.194489 154.0 375.183289 154.0 493.135498 154.0 493.140015 231.0 493.167206 231.0 493.1763 384.0 493.183105 231.0 493.187592 154.0 493.198914 154.0 493.203491 307.0 493.208008 307.0 493.212585 154.0 493.214813 154.0 493.219299 307.0 495.127014 154.0 495.140686 154.0 495.147491 154.0 495.149689 154.0 495.170197 154.0 495.186096 384.0 495.190613 307.0 495.192902 307.0 495.19519 307.0 495.199707 154.0 495.201996 154.0 495.21109 154.0 495.224701 231.0 507.146912 231.0 539.108093 231.0 539.117615 231.0 539.124573 384.0 539.129395 538.0 539.136475 615.0 539.143616 692.0 539.145996 692.0 539.150696 461.0 539.157776 461.0 539.167297 231.0 539.172119 461.0 539.179077 999.0 539.186279 615.0 539.19342 538.0 539.19812 768.0 539.2052 231.0 539.214722 692.0 539.231323 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353052 PEPMASS=1082.68 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 903.62 Da; putative annotation: N/A; putative formula: C48H90NO12P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_60_22:scan:7095 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353052 SCANS=31513 82.553001 57.0 83.012398 122.0 85.028297 128.0 89.023003 779.0 92.926804 126.0 93.506104 76.0 94.923698 101.0 95.012398 92.0 101.023201 940.0 107.230103 60.0 113.0233 999.0 114.995201 72.0 119.033897 429.0 131.034103 371.0 139.695099 60.0 141.453094 71.0 143.034195 101.0 149.044693 313.0 161.044693 148.0 177.832001 66.0 179.054993 124.0 185.873505 68.0 191.055695 596.0 201.815308 67.0 233.066299 96.0 240.368698 73.0 255.2332 130.0 293.275787 73.0 304.147491 80.0 318.540497 61.0 351.459106 69.0 590.55481 78.0 607.957581 70.0 739.626221 78.0 751.222473 84.0 877.978027 81.0 1025.731567 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353053 PEPMASS=350.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 201.0645 Da; putative annotation: N/A; putative formula: C9H15NS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353053 SCANS=31514 71.012398 306.0 71.012901 558.0 71.013496 755.0 71.014099 597.0 71.014603 337.0 84.012299 152.0 84.013 258.0 84.013802 306.0 84.014503 260.0 84.015198 155.0 85.027802 156.0 85.028503 345.0 85.029198 521.0 85.029999 454.0 85.030701 201.0 87.009201 153.0 98.027901 208.0 98.028801 290.0 98.0298 288.0 98.030701 204.0 101.024696 148.0 114.021896 412.0 114.023003 742.0 114.0242 999.0 114.025299 799.0 114.026497 460.0 114.027603 148.0 126.0233 202.0 126.024696 214.0 126.026001 162.0 128.036896 241.0 128.0383 462.0 128.039703 678.0 128.041 630.0 128.042404 387.0 128.043793 162.0 200.062195 156.0 204.055206 154.0 260.080688 200.0 260.084595 209.0 260.088593 158.0 290.084015 303.0 290.088715 556.0 290.093414 724.0 290.098114 561.0 290.102814 328.0 350.104401 200.0 350.110596 458.0 350.116791 500.0 350.122986 319.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353054 PEPMASS=435.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 53.0151 Da; putative annotation: N/A; putative formula: H-1N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353054 SCANS=31515 52.000198 164.0 56.2948 148.0 59.013802 999.0 63.8265 188.0 71.013901 385.0 78.958603 222.0 80.2463 182.0 84.239899 208.0 85.029602 242.0 89.024597 312.0 90.974503 204.0 91.907204 251.0 96.969597 216.0 101.024696 355.0 111.728798 222.0 119.035004 208.0 123.045197 371.0 127.722298 240.0 137.024597 224.0 148.749802 190.0 161.025101 295.0 164.8134 227.0 179.035294 280.0 185.116898 230.0 190.228699 227.0 209.082306 342.0 366.125214 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353055 PEPMASS=183.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 19.0304 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_3_neg:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353055 SCANS=31516 57.1772 28.0 69.411697 33.0 72.217201 29.0 75.2686 14.0 83.132401 11.0 84.081398 16.0 86.988503 35.0 94.019798 12.0 95.151398 95.0 96.078499 41.0 98.097099 38.0 99.503304 11.0 101.152603 331.0 107.041801 25.0 109.251701 36.0 110.067299 21.0 112.119499 11.0 112.947197 119.0 114.000603 23.0 121.084396 114.0 123.068001 102.0 123.984398 11.0 125.071503 96.0 126.010201 19.0 127.043701 64.0 130.930603 14.0 133.025299 16.0 137.232605 13.0 138.193405 56.0 139.054703 999.0 140.046097 138.0 141.171204 53.0 142.008102 63.0 151.178299 33.0 153.138397 43.0 154.3246 60.0 155.140396 53.0 156.116501 57.0 164.066696 65.0 165.062393 619.0 166.056702 148.0 168.051407 61.0 169.065903 22.0 183.1875 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353056 PEPMASS=438.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Carnosine - 40.0 eV (delta mass: 213.0269 Da; putative annotation: N/A; putative formula: C8H7NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:3592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353056 SCANS=31517 59.011902 999.0 61.983799 87.0 71.0187 101.0 85.0298 203.0 89.021698 203.0 95.010597 87.0 96.960197 87.0 113.023499 203.0 119.032799 101.0 128.036407 101.0 128.942902 87.0 142.963501 101.0 198.014404 87.0 210.991806 87.0 217.003098 87.0 230.022202 87.0 269.919098 87.0 272.06839 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353057 PEPMASS=1017.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 676.2103 Da; putative annotation: N/A; putative formula: C36H32N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353057 SCANS=31518 89.024101 229.0 101.024399 999.0 112.986 166.0 113.0243 175.0 125.981003 146.0 143.034897 244.0 161.045593 554.0 179.055893 209.0 233.164307 137.0 239.842499 139.0 323.1008 162.0 949.976318 171.0 971.299072 767.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353058 PEPMASS=521.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-SORBOSE (delta mass: 342.2036 Da; putative annotation: N/A; putative formula: C22H32O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RZM_BESC-133-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run375:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353058 SCANS=31519 54.0448 11.0 59.013199 150.0 66.595802 15.0 69.166603 15.0 71.013397 137.0 73.029099 67.0 79.896004 14.0 83.013397 42.0 85.028801 67.0 89.0243 22.0 91.6922 18.0 99.008598 19.0 101.0243 180.0 103.199699 12.0 113.024498 74.0 161.045502 112.0 239.360703 16.0 315.181488 182.0 461.239197 999.0 521.259277 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353059 PEPMASS=765.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 616.3973 Da; putative annotation: Massbank:PR305317 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353059 SCANS=31520 71.012199 458.0 73.028 30.0 74.070702 28.0 75.007103 365.0 82.952797 36.0 85.027802 362.0 87.007202 76.0 89.022797 398.0 95.012199 96.0 99.007202 432.0 100.261803 33.0 100.699898 37.0 101.022903 93.0 110.956497 35.0 113.022797 314.0 131.033997 61.0 157.013397 74.0 278.521301 33.0 355.5383 35.0 612.360779 38.0 745.160217 36.0 765.443176 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353060 PEPMASS=373.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 204.1363 Da; putative annotation: N/A; putative formula: C10H20O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5C_neg:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353060 SCANS=31521 57.033699 64.0 59.012901 99.0 68.994797 95.0 71.516403 42.0 72.991699 45.0 85.027802 48.0 87.007797 67.0 92.6241 42.0 97.028603 45.0 109.028297 105.0 112.984299 210.0 117.033798 70.0 123.079803 45.0 135.044403 64.0 136.0159 77.0 137.024399 47.0 151.038696 173.0 161.024704 63.0 163.040207 42.0 163.074707 56.0 175.039093 45.0 179.034607 70.0 189.054993 50.0 190.062698 48.0 191.070999 60.0 203.105606 49.0 221.814499 93.0 221.836105 65.0 244.925598 43.0 258.306 46.0 261.114014 46.0 261.149109 124.0 267.066406 54.0 279.069611 48.0 282.094604 41.0 285.148804 42.0 294.089508 61.0 297.113007 102.0 303.281799 57.0 305.138794 294.0 306.142609 69.0 307.120605 64.0 307.155609 118.0 312.100708 136.0 313.106506 60.0 327.125397 307.0 327.18161 999.0 328.185608 229.0 331.157104 53.0 343.119293 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353061 PEPMASS=235.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 43.0119 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S3:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353061 SCANS=31522 59.015099 124.0 67.030296 66.0 73.0308 999.0 80.9664 290.0 87.008797 150.0 154.067993 400.0 155.082504 201.0 155.093903 100.0 174.1017 106.0 175.051804 213.0 235.115097 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353062 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353062 SCANS=31523 55.202499 86.0 57.002499 84.0 57.0331 88.0 57.497299 84.0 59.012501 734.0 61.032398 76.0 71.012398 615.0 72.9916 414.0 73.028099 172.0 73.944901 90.0 75.007301 416.0 75.037498 116.0 75.157204 83.0 85.028 672.0 87.007202 292.0 87.146103 91.0 89.022903 323.0 91.799301 535.0 95.012497 105.0 97.610901 95.0 99.007301 386.0 101.022797 135.0 106.036598 94.0 113.023102 772.0 113.059502 999.0 115.002098 258.0 117.0186 95.0 123.043999 227.0 135.043701 257.0 151.038498 116.0 164.1259 109.0 193.018005 105.0 196.060104 111.0 201.055099 410.0 201.113495 123.0 229.815704 103.0 249.0616 426.0 267.072296 571.0 274.083801 131.0 287.103912 148.0 363.237915 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353063 PEPMASS=278.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 99.0321 Da; putative annotation: N/A; putative formula: C4H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:4_SBE:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353063 SCANS=31524 50.2495 46.0 59.012798 296.0 61.9874 64.0 62.704899 40.0 71.012802 64.0 77.682701 49.0 78.957802 46.0 83.012497 56.0 83.243301 52.0 86.023903 636.0 89.023399 805.0 98.023003 50.0 101.023201 409.0 119.033798 201.0 128.033798 100.0 134.893402 81.0 146.045303 67.0 183.834106 82.0 195.782394 55.0 216.878204 274.0 224.785294 113.0 232.082001 117.0 241.922607 151.0 250.092606 79.0 278.088104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353064 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353064 SCANS=31525 104.0485 297.0 105.036903 28.0 131.035095 744.0 132.045502 96.0 159.036606 333.0 160.023895 105.0 160.039993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353065 PEPMASS=199.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 7.0671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:202_p8_120min_VC_UR_Claudia_r1_DDA_NEG:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353065 SCANS=31526 53.760502 48.0 53.771801 94.0 53.774601 102.0 53.784599 171.0 53.789902 63.0 53.792999 99.0 53.795898 57.0 53.7985 81.0 53.8013 171.0 53.804501 133.0 53.8092 54.0 53.809898 54.0 53.812599 49.0 53.815102 65.0 53.820702 108.0 53.8246 85.0 53.833 93.0 53.8363 62.0 53.839802 54.0 53.8451 73.0 53.8475 66.0 53.852501 50.0 53.855499 52.0 53.8573 60.0 53.8643 51.0 53.866798 51.0 53.8689 57.0 53.875801 47.0 69.080498 90.0 69.099197 59.0 69.103302 97.0 69.1092 64.0 69.116302 59.0 69.122597 49.0 69.131699 56.0 69.137497 81.0 69.153603 53.0 85.358101 94.0 91.969002 56.0 91.993103 56.0 92.012199 54.0 92.051399 59.0 128.481598 53.0 137.097 392.0 143.106293 57.0 155.107407 999.0 181.086502 155.0 191.970505 75.0 192.026199 61.0 192.1035 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353066 PEPMASS=796.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 617.5338 Da; putative annotation: N/A; putative formula: C46H67NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray003_MX746019_negLIPIDS_70-070:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353066 SCANS=31527 59.010502 221.0 59.014999 70.0 61.9879 116.0 72.047401 95.0 89.024498 676.0 89.031502 85.0 94.9244 79.0 101.0242 123.0 113.023201 80.0 119.0345 223.0 161.045898 120.0 179.056 124.0 299.263214 71.0 326.270111 80.0 339.325806 162.0 339.337006 95.0 354.29599 248.0 354.303894 196.0 355.298096 97.0 355.308807 71.0 360.896088 81.0 361.042786 99.0 561.556213 129.0 566.505981 79.0 598.539978 87.0 690.273987 102.0 696.347229 109.0 714.514771 101.0 734.15918 101.0 735.530273 72.0 735.542419 79.0 737.575684 102.0 760.493713 81.0 760.562012 120.0 760.588806 999.0 760.60321 792.0 760.628723 106.0 760.647095 104.0 761.57251 83.0 761.59729 855.0 761.621399 163.0 762.588684 190.0 762.601074 235.0 762.615417 208.0 763.607788 72.0 796.539795 118.0 796.565674 573.0 796.580994 351.0 796.592773 163.0 796.60498 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353067 PEPMASS=863.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdesmethoxycurcumin (delta mass: 556.3075 Da; putative annotation: N/A; putative formula: C32H41N6OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E10_GE10_01_8433:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353067 SCANS=31528 111.079102 90.0 113.028503 83.0 115.037003 63.0 117.029099 73.0 118.038803 65.0 119.048103 57.0 133.245499 54.0 137.017899 54.0 137.055603 187.0 145.025803 877.0 149.092606 47.0 161.547394 59.0 163.037796 236.0 171.097595 50.0 176.045105 71.0 184.725006 76.0 203.100998 54.0 205.045593 341.0 213.112595 50.0 214.098602 46.0 227.093597 62.0 230.126007 53.0 235.050797 80.0 250.136902 47.0 265.070587 262.0 299.164886 75.0 305.063812 66.0 306.1604 55.0 307.082794 999.0 341.183594 47.0 348.99939 63.0 377.177307 50.0 383.183105 88.0 394.174286 98.0 479.26239 77.0 480.249298 111.0 537.293396 50.0 555.293213 108.0 631.246582 68.0 657.314697 50.0 689.305725 57.0 704.283081 59.0 714.191589 40.0 743.338318 174.0 761.381775 56.0 785.358215 91.0 803.362305 262.0 804.354797 43.0 845.38031 154.0 863.3797 455.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353068 PEPMASS=202.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 45.006 Da; putative annotation: N/A; putative formula: CH3NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:5562 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353068 SCANS=31529 57.033901 21.0 57.0481 22.0 59.0131 53.0 60.051102 21.0 61.910801 21.0 62.692902 21.0 71.013199 24.0 72.044701 617.0 73.048203 25.0 78.105202 31.0 79.570999 25.0 84.009003 29.0 85.029198 41.0 88.039902 421.0 94.336304 28.0 99.936798 54.0 100.050903 30.0 102.055901 59.0 111.226997 28.0 112.076897 70.0 113.952599 104.0 114.0923 44.0 115.931702 123.0 116.035301 196.0 116.939697 176.0 123.453003 25.0 125.024101 32.0 127.931702 31.0 128.071701 56.0 130.087296 58.0 140.071701 118.0 141.055695 51.0 156.066406 999.0 157.070297 73.0 157.087204 31.0 157.942596 102.0 158.082001 161.0 164.588699 26.0 168.235703 27.0 174.076904 529.0 174.083694 43.0 175.080902 80.0 176.820099 27.0 185.081802 57.0 202.071899 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353069 PEPMASS=957.509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 776.4373 Da; putative annotation: N/A; putative formula: C42H64O13) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:Hyp2:scan:3718 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353069 SCANS=31530 71.012703 93.0 75.007301 69.0 80.932198 12.0 85.027802 203.0 86.229301 14.0 87.007599 22.0 89.023499 142.0 92.662598 61.0 95.012497 18.0 96.170097 12.0 99.007797 84.0 101.023399 165.0 103.038902 22.0 106.386902 23.0 106.395203 51.0 109.875603 13.0 113.023499 103.0 119.033897 81.0 131.033997 28.0 132.251602 15.0 139.002106 80.0 143.033997 108.0 149.094803 14.0 157.012894 79.0 161.0448 68.0 163.060303 187.0 205.071106 241.0 239.788895 12.0 247.082397 26.0 269.614105 14.0 523.999573 14.0 537.437622 14.0 631.379028 116.0 749.439514 26.0 856.619385 15.0 895.513123 56.0 939.488525 55.0 957.522827 999.0 957.719788 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353070 PEPMASS=737.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 72.0181 Da; putative annotation: N/A; putative formula: C3H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:4116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353070 SCANS=31531 59.014198 185.0 71.0103 58.0 89.0242 33.0 97.028503 136.0 101.024803 289.0 113.021698 24.0 143.032303 55.0 161.045898 686.0 179.059799 154.0 221.065002 85.0 263.065887 112.0 319.13501 82.0 323.108887 124.0 341.102509 127.0 383.115509 338.0 390.103302 182.0 419.164215 47.0 434.145294 96.0 503.163513 232.0 545.170288 778.0 575.151672 165.0 596.192627 56.0 596.69458 225.0 611.17688 227.0 617.186218 171.0 647.340881 176.0 665.197021 59.0 677.203186 180.0 677.224609 359.0 707.225586 489.0 707.249817 122.0 719.30249 123.0 737.173279 874.0 737.226624 312.0 737.255188 62.0 737.282471 281.0 737.30011 406.0 737.343628 999.0 737.365112 281.0 737.39502 843.0 737.464722 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353071 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_B_Cellulomonas_sp_URHD0024______Run113:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353071 SCANS=31532 51.776501 77.0 57.115101 73.0 59.564098 61.0 67.154297 81.0 67.578903 76.0 69.922897 69.0 82.0756 78.0 82.779297 69.0 84.746597 77.0 92.1549 92.0 92.160202 82.0 93.033302 324.0 98.967201 77.0 104.252998 77.0 107.048897 102.0 120.044197 426.0 123.0438 128.0 123.335403 69.0 123.979401 73.0 128.444107 82.0 133.028503 86.0 135.044098 999.0 136.990097 131.0 143.338593 77.0 146.060898 83.0 162.055206 765.0 163.039093 94.0 174.055298 517.0 222.077103 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353072 PEPMASS=233.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P2_A7_571:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353072 SCANS=31533 56.2971 16.0 57.033798 45.0 59.0103 26.0 59.0131 446.0 69.033798 59.0 71.013199 154.0 72.992599 22.0 73.028702 44.0 76.3927 18.0 81.033798 77.0 83.049698 59.0 85.028702 53.0 85.065399 50.0 89.023804 98.0 93.034203 32.0 97.029297 34.0 99.081299 125.0 108.961899 19.0 111.045097 107.0 113.097099 63.0 117.331802 18.0 119.569 18.0 125.097099 118.0 137.096893 29.0 141.091904 25.0 143.107803 161.0 149.096802 37.0 153.091904 51.0 155.107407 146.0 161.095596 20.0 167.107498 93.0 171.102097 94.0 173.118103 388.0 179.107605 242.0 191.092499 51.0 197.1185 29.0 201.113495 23.0 233.139099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353073 PEPMASS=175.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 14.0161 Da; putative annotation: N/A; putative formula: CH2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353073 SCANS=31534 57.0345 178.0 59.013699 285.0 69.034698 183.0 71.012001 36.0 71.014 515.0 71.0504 215.0 72.993301 173.0 73.029602 241.0 75.008904 149.0 79.957397 86.0 80.917 96.0 80.965302 59.0 81.034599 72.0 83.014099 53.0 83.0504 34.0 85.029602 290.0 85.066101 256.0 87.005997 40.0 87.008904 659.0 87.045303 323.0 89.024597 45.0 91.040199 34.0 95.014 50.0 95.050301 39.0 97.029602 114.0 99.008904 215.0 99.045303 117.0 101.024696 180.0 103.040199 37.0 111.045303 94.0 113.020103 45.0 113.024597 999.0 113.060997 760.0 115.003998 31.0 115.040199 311.0 116.928902 45.0 129.056 602.0 129.0923 398.0 131.035294 138.0 131.061707 111.0 131.071503 78.0 143.035202 79.0 146.961502 35.0 157.014694 89.0 157.050995 143.0 174.905396 44.0 175.026703 147.0 175.052505 59.0 175.061493 970.0 175.088303 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353074 PEPMASS=661.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 468.1909 Da; putative annotation: N/A; putative formula: C26H24N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353074 SCANS=31535 57.033699 42.0 59.013 209.0 71.013199 134.0 72.992302 43.0 73.028702 28.0 75.008102 100.0 84.044998 25.0 85.028999 309.0 87.0084 73.0 89.023697 49.0 92.081299 38.0 92.087502 10.0 95.013603 85.0 99.008499 132.0 101.0718 10.0 103.003502 34.0 109.040604 51.0 113.024399 390.0 115.003799 30.0 117.0196 56.0 125.035797 24.0 127.051201 206.0 128.035294 66.0 129.019196 28.0 145.061798 999.0 146.065796 44.0 161.060593 23.0 162.068405 81.0 175.024902 74.0 206.058395 266.0 207.0625 30.0 221.081696 212.0 222.085205 24.0 263.10379 430.0 264.107086 49.0 339.164795 22.0 397.114288 732.0 397.167511 30.0 398.070099 11.0 398.117889 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353075 PEPMASS=509.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 178.0607 Da; putative annotation: N/A; putative formula: C6H6N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_AEG15_Ac.mi._2-A,3_01_16861:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353075 SCANS=31536 52.788601 102.0 57.327499 134.0 65.143501 108.0 96.002403 111.0 99.003998 77.0 109.038902 94.0 109.067802 94.0 113.026604 342.0 114.038696 125.0 119.656197 97.0 121.063698 94.0 125.0466 142.0 131.043793 108.0 133.063904 108.0 139.085297 122.0 143.027496 151.0 151.019608 114.0 159.025604 154.0 161.050003 268.0 162.445801 85.0 178.995605 97.0 179.040802 100.0 192.044907 108.0 195.057205 105.0 196.053101 88.0 203.133102 83.0 204.8125 88.0 206.168503 108.0 210.687897 85.0 226.193207 97.0 231.119507 85.0 232.649902 77.0 233.074097 324.0 239.052704 83.0 240.1362 102.0 240.816605 105.0 246.128204 105.0 277.042694 80.0 277.103088 111.0 279.025696 91.0 293.093811 85.0 313.166595 128.0 323.1185 77.0 331.167999 999.0 331.345306 128.0 332.173492 359.0 370.707703 108.0 404.138306 83.0 412.100006 88.0 463.217987 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353076 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 113.0844 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:41:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353076 SCANS=31537 71.014 10.0 88.0411 12.0 108.0466 11.0 114.057198 31.0 116.051598 999.0 118.067101 10.0 130.087708 92.0 132.045502 17.0 141.1026 11.0 142.087097 11.0 144.045197 12.0 153.066498 39.0 184.132599 42.0 185.091599 33.0 185.164703 13.0 196.061996 12.0 223.027405 11.0 229.134705 67.0 229.154602 17.0 239.119095 102.0 239.140793 12.0 257.130005 688.0 300.991211 16.0 301.11969 98.0 301.204498 24.0 301.238312 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353077 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 160.073 Da; putative annotation: N/A; putative formula: C7H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353077 SCANS=31538 52.8447 73.0 57.257 74.0 57.625 93.0 58.591 80.0 59.012501 552.0 62.742599 82.0 65.392097 78.0 65.996498 93.0 71.012398 362.0 87.006897 112.0 89.023003 999.0 101.023102 360.0 113.023003 289.0 119.033501 407.0 158.936798 89.0 161.022903 136.0 163.059906 142.0 181.568405 107.0 245.026703 98.0 300.172791 102.0 300.4841 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353078 PEPMASS=305.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCURONIC ACID (delta mass: 112.0529 Da; putative annotation: N/A; putative formula: C6H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_10-01:scan:142 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353078 SCANS=31539 57.034 78.0 59.013302 311.0 71.013496 393.0 72.992699 238.0 73.029099 194.0 74.024399 333.0 75.0084 121.0 78.958702 708.0 80.964897 268.0 85.029297 402.0 87.008598 420.0 89.0242 416.0 94.0298 190.0 96.959999 351.0 96.969498 605.0 97.029602 115.0 99.008698 84.0 99.045097 145.0 100.040298 77.0 101.024399 251.0 105.019402 79.0 108.045601 109.0 110.985397 999.0 111.008904 110.0 111.045502 103.0 112.040398 88.0 113.024597 304.0 115.003899 154.0 115.040398 88.0 117.019402 244.0 125.024597 89.0 125.035698 110.0 126.056198 95.0 127.040298 125.0 128.0354 362.0 128.071899 80.0 129.019501 115.0 131.035095 294.0 139.0401 122.0 143.035202 158.0 144.066696 95.0 151.026199 308.0 152.986404 459.0 161.045593 95.0 167.035294 79.0 174.041 78.0 174.077301 204.0 186.125107 85.0 200.140793 85.0 305.088593 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353079 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 32.0416 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F2_neg_1:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353079 SCANS=31540 57.033699 296.0 59.013 470.0 71.012901 261.0 72.992104 626.0 73.028702 522.0 75.007797 281.0 79.956398 290.0 80.964104 477.0 85.028397 325.0 87.007698 631.0 87.043999 161.0 95.049004 194.0 97.028702 151.0 99.044197 249.0 101.023903 194.0 109.028397 200.0 111.0075 153.0 111.044197 262.0 113.023598 242.0 123.043999 284.0 125.024002 170.0 125.059998 221.0 127.039398 174.0 133.064804 173.0 135.044693 150.0 135.080795 176.0 137.060196 344.0 139.0392 221.0 147.080704 188.0 149.060394 158.0 149.095993 208.0 151.075806 268.0 161.059799 171.0 163.075897 189.0 165.054703 250.0 167.070694 199.0 175.075897 184.0 177.091003 279.0 179.070908 153.0 179.107803 197.0 191.071701 192.0 191.107193 189.0 193.086807 237.0 207.066895 180.0 220.021103 661.0 321.137299 187.0 357.113586 286.0 369.075989 156.0 401.088409 936.0 401.153015 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353080 PEPMASS=553.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 360.3241 Da; putative annotation: N/A; putative formula: C22H40N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Pre:scan:11820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353080 SCANS=31541 50.071899 139.0 53.5592 126.0 55.404202 132.0 59.013302 355.0 69.952003 159.0 71.013496 484.0 71.426697 156.0 73.029099 392.0 75.422401 176.0 78.958801 285.0 85.029198 304.0 89.0242 204.0 99.008499 263.0 101.0243 999.0 102.956902 226.0 111.045403 250.0 112.525101 158.0 113.024498 364.0 125.024399 321.0 130.030807 196.0 134.776001 199.0 137.024597 179.0 142.432404 187.0 145.822601 163.0 151.248001 173.0 169.014893 490.0 173.4422 183.0 176.867004 178.0 181.087997 179.0 193.034393 177.0 292.747986 190.0 433.791595 215.0 463.285095 195.0 507.353912 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353081 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 100.1045 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353081 SCANS=31542 57.033798 174.0 59.012798 404.0 71.012802 372.0 71.049301 136.0 72.992203 698.0 73.028297 360.0 75.007698 596.0 83.048897 231.0 85.028503 344.0 87.0075 374.0 87.043999 145.0 95.049103 130.0 96.3265 131.0 97.028503 261.0 99.007698 187.0 99.044098 247.0 101.023102 149.0 107.0494 291.0 108.960297 125.0 109.028503 134.0 109.064201 153.0 111.008598 131.0 111.0439 217.0 113.023003 238.0 115.0392 227.0 115.991203 143.0 116.927902 198.0 117.108002 166.0 123.044403 251.0 135.044495 178.0 139.038895 163.0 143.410202 126.0 149.060104 221.0 151.039001 166.0 152.071793 138.0 153.054901 155.0 161.301804 136.0 163.077103 163.0 175.076096 132.0 191.071106 174.0 203.072205 167.0 203.105103 145.0 217.087906 211.0 225.744507 264.0 225.766998 191.0 231.067093 170.0 319.115997 125.0 445.51709 152.0 469.173889 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353082 PEPMASS=457.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 75.0215 Da; putative annotation: N/A; putative formula: C4HN3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:6078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353082 SCANS=31543 53.361698 120.0 57.034 132.0 59.012901 999.0 61.987301 281.0 66.7864 121.0 71.012802 274.0 73.028603 120.0 74.023598 150.0 87.007896 126.0 89.023598 407.0 101.023499 353.0 107.766197 98.0 114.055496 130.0 125.023697 124.0 128.0345 409.0 130.085693 231.0 143.033707 128.0 145.061203 149.0 171.077499 165.0 222.099792 143.0 295.178711 152.0 351.129913 379.0 369.139587 720.0 413.204803 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353083 PEPMASS=571.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 401.3361 Da; putative annotation: N/A; putative formula: C20H43N5O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:LW3_B2_NEG:scan:7200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353083 SCANS=31544 58.597301 52.0 64.676498 14.0 96.388496 17.0 111.009003 86.0 124.0168 108.0 152.011703 185.0 509.365204 30.0 514.121521 13.0 527.271484 37.0 527.373474 999.0 527.477783 16.0 571.368103 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353084 PEPMASS=289.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SEROTONIN (delta mass: 114.0181 Da; putative annotation: N/A; putative formula: C2H2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_503:scan:7301 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353084 SCANS=31545 50.4688 81.0 59.013302 314.0 86.235397 113.0 119.049797 123.0 131.016006 100.0 132.373001 113.0 167.511002 94.0 175.113098 999.0 191.258194 95.0 235.833893 90.0 280.618988 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353085 PEPMASS=389.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 7.0459 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Final:scan:8399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353085 SCANS=31546 53.536098 64.0 59.013199 999.0 60.2868 54.0 64.6679 53.0 67.907204 60.0 71.013298 308.0 73.029099 62.0 76.700996 60.0 76.982697 62.0 78.328201 58.0 80.194199 59.0 81.523003 71.0 85.029099 65.0 85.065498 93.0 85.663498 68.0 86.187202 61.0 87.551498 68.0 89.024101 316.0 91.913101 134.0 92.770203 79.0 95.6726 72.0 96.126198 68.0 96.444702 64.0 98.582001 58.0 101.0242 327.0 111.095001 76.0 113.024597 162.0 115.884598 74.0 119.035103 149.0 122.427597 65.0 125.024597 182.0 126.774002 63.0 143.664795 69.0 155.107697 80.0 165.128601 79.0 169.014404 164.0 174.955795 115.0 199.098007 155.0 265.208801 79.0 271.083405 175.0 291.050598 73.0 351.530487 84.0 361.597809 80.0 364.126007 74.0 389.182098 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353086 PEPMASS=281.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-His (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353086 SCANS=31547 67.028702 20.0 72.007698 14.0 80.963699 35.0 81.044502 218.0 86.971199 14.0 91.8004 18.0 93.044601 196.0 98.060303 11.0 108.055199 17.0 109.039497 14.0 110.071198 999.0 114.055298 11.0 115.086502 494.0 120.011101 13.0 120.054901 11.0 125.070999 103.0 126.055 153.0 131.048294 19.0 134.035004 44.0 136.050598 27.0 137.034698 96.0 140.070602 12.0 141.065796 39.0 143.081604 209.0 144.065704 21.0 147.107498 11.0 154.061295 956.0 155.082001 20.0 157.097702 18.0 171.075897 11.0 174.102997 147.0 183.077194 26.0 195.077103 19.0 209.140305 469.0 209.160507 19.0 218.093094 150.0 219.124405 22.0 235.119507 59.0 237.135605 102.0 263.114288 14.0 281.125488 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353087 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040"" (delta mass: 15.9953 Da; putative annotation: N/A; putative formula: O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_11-01:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353087 SCANS=31548 59.013199 78.0 71.013397 61.0 73.028999 80.0 80.835701 30.0 83.049797 41.0 83.288803 30.0 85.029198 79.0 87.0084 32.0 87.925003 61.0 90.985703 61.0 91.9132 54.0 99.008797 32.0 99.045097 44.0 101.024399 96.0 103.920197 76.0 104.928001 35.0 105.055801 30.0 108.045601 83.0 108.1632 29.0 115.0037 129.0 115.040001 61.0 118.066399 50.0 118.993202 170.0 119.050201 31.0 120.045502 54.0 127.040199 39.0 129.019501 65.0 133.050598 35.0 135.012207 33.0 143.071594 39.0 144.045593 548.0 145.049896 76.0 147.045395 81.0 160.040497 535.0 161.028397 45.0 161.045197 111.0 162.056198 999.0 162.983093 448.0 163.051605 32.0 163.059692 123.0 163.076004 50.0 164.071793 93.0 166.178101 30.0 187.097504 37.0 188.035706 109.0 190.0513 136.0 205.018204 83.0 205.072006 55.0 205.108307 57.0 206.046097 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353088 PEPMASS=693.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 311.1993 Da; putative annotation: N/A; putative formula: C19H25N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:4363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353088 SCANS=31549 50.646801 136.0 59.012901 375.0 59.369099 125.0 61.273998 126.0 71.012901 406.0 89.023399 347.0 101.023697 382.0 113.023201 184.0 224.933197 225.0 247.776596 139.0 249.186005 999.0 261.917511 125.0 268.609985 143.0 276.969788 146.0 382.127014 172.0 397.13681 421.0 415.147308 231.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353089 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 20.0258 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_D1_26:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353089 SCANS=31550 50.417801 32.0 52.4062 38.0 53.6012 41.0 55.018299 63.0 55.122398 34.0 59.013302 743.0 60.016399 38.0 61.017502 173.0 61.200199 34.0 65.2528 37.0 66.514397 41.0 67.048103 37.0 68.995102 266.0 69.3293 38.0 71.013397 484.0 72.373703 41.0 73.0177 179.0 73.0289 105.0 75.033401 62.0 77.986298 41.0 85.029297 44.0 89.024101 357.0 91.028503 206.0 91.039902 496.0 94.044197 45.0 94.281898 42.0 101.024399 272.0 103.028801 163.0 108.7789 41.0 112.985703 266.0 122.969498 69.0 140.647202 43.0 146.868805 181.0 148.865601 134.0 163.061401 157.0 182.857605 61.0 182.993805 60.0 183.076202 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353090 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 260.1058 Da; putative annotation: N/A; putative formula: C16H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353090 SCANS=31551 57.0336 255.0 59.012901 556.0 69.0336 242.0 71.013 359.0 72.992302 663.0 73.028503 767.0 75.007797 472.0 83.012802 321.0 85.028702 309.0 87.007797 493.0 95.013 170.0 95.0494 226.0 97.028702 516.0 99.007698 272.0 99.044197 330.0 101.0233 321.0 107.049103 270.0 109.028603 281.0 111.007599 232.0 111.044403 349.0 112.984703 200.0 113.023399 345.0 115.039597 191.0 115.919502 212.0 116.927803 314.0 121.064903 242.0 123.044296 351.0 125.023697 170.0 125.059196 216.0 129.018295 173.0 135.080902 233.0 137.060394 197.0 139.0392 250.0 149.059692 250.0 151.075806 227.0 153.055298 228.0 161.060501 171.0 163.076508 170.0 165.055206 264.0 167.070297 163.0 187.075607 211.0 201.091797 197.0 203.071304 173.0 205.086502 199.0 215.070099 174.0 215.107895 169.0 218.814194 999.0 257.120789 173.0 259.097687 190.0 497.172485 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353091 PEPMASS=393.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 63.9626 Da; putative annotation: N/A; putative formula: H2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_58NEG:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353091 SCANS=31552 59.179199 72.0 69.019302 86.0 75.914902 69.0 79.957298 199.0 80.965202 93.0 87.291702 83.0 93.007599 70.0 96.009399 84.0 98.955002 89.0 102.583603 71.0 109.957001 66.0 111.213097 75.0 118.320297 67.0 132.593506 72.0 149.061295 429.0 163.076904 173.0 173.474792 158.0 182.473694 73.0 221.254501 74.0 229.018906 375.0 243.034393 882.0 313.110107 203.0 358.150604 280.0 375.174988 97.0 393.066101 257.0 393.102814 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353092 PEPMASS=567.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 404.1696 Da; putative annotation: N/A; putative formula: C19H24N4O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097157_n:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353092 SCANS=31553 57.427601 68.0 59.012299 297.0 68.765602 71.0 71.012398 125.0 73.028 445.0 87.645103 65.0 89.022903 145.0 91.785004 88.0 94.667999 73.0 101.023003 132.0 103.038597 144.0 115.038696 98.0 123.080399 155.0 131.034698 84.0 131.9823 86.0 143.033997 80.0 163.061096 123.0 167.070404 999.0 185.3134 84.0 197.117706 98.0 205.072296 101.0 234.436005 79.0 241.108597 868.0 280.948792 87.0 303.958191 77.0 345.532196 76.0 528.898621 104.0 567.228821 237.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353093 PEPMASS=215.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 82.0421 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C2:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353093 SCANS=31554 50.357101 123.0 56.257702 119.0 57.033901 163.0 57.6474 118.0 59.013199 999.0 71.013199 182.0 73.028503 195.0 83.049896 647.0 87.0448 308.0 95.0504 176.0 97.029297 315.0 99.044998 157.0 120.7192 132.0 123.081299 155.0 133.480392 156.0 135.081802 217.0 137.429901 163.0 153.092499 645.0 155.071503 273.0 156.779694 157.0 171.103302 539.0 178.165695 191.0 181.056 181.0 197.082397 690.0 197.228607 186.0 199.218399 170.0 215.092896 835.0 215.129807 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353094 PEPMASS=663.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 160.1354 Da; putative annotation: N/A; putative formula: C11H16N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C4_RC4_01_8365:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353094 SCANS=31555 89.023399 95.0 113.0233 89.0 119.035103 87.0 120.039398 29.0 125.0252 131.0 126.026299 33.0 131.032898 59.0 137.024902 27.0 138.028305 29.0 143.034607 51.0 149.044693 64.0 161.045898 344.0 167.035797 44.0 179.054794 494.0 193.012497 17.0 195.068604 40.0 221.066803 80.0 316.312714 15.0 319.729706 34.0 320.244507 33.0 322.922394 22.0 323.084015 24.0 341.134613 33.0 373.290588 23.0 375.313812 24.0 383.117188 178.0 431.010315 17.0 439.322205 353.0 449.124908 12.0 457.911102 12.0 467.140198 116.0 472.310211 11.0 483.129089 23.0 485.152191 108.0 486.127502 20.0 569.358826 23.0 631.349182 23.0 631.437378 27.0 632.785706 18.0 633.368896 999.0 633.488892 12.0 633.822083 19.0 634.369873 81.0 640.280396 72.0 640.889404 54.0 647.204529 710.0 648.023621 48.0 648.212585 53.0 663.278076 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353095 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 18.904 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060057:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353095 SCANS=31556 100.1455 26.0 100.439499 31.0 107.883904 28.0 107.885803 27.0 113.0243 298.0 113.703598 28.0 116.488197 29.0 119.570702 29.0 121.9879 34.0 124.390099 32.0 124.823898 30.0 131.454193 32.0 131.480103 34.0 131.483398 43.0 131.501495 66.0 131.508408 133.0 131.514008 71.0 131.518494 65.0 131.528595 146.0 131.535507 59.0 131.554703 60.0 131.559204 25.0 131.572296 48.0 131.578003 33.0 131.600601 38.0 132.196899 30.0 166.202103 35.0 170.051895 29.0 175.024506 746.0 175.076096 36.0 191.071198 37.0 198.331696 34.0 207.066193 179.0 209.393097 29.0 225.112595 67.0 232.877701 33.0 235.720596 29.0 235.852203 29.0 235.912003 30.0 239.074203 999.0 295.446198 31.0 318.189087 31.0 329.077301 34.0 354.385803 26.0 396.211609 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353096 PEPMASS=245.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097057_n:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353096 SCANS=31557 56.310902 83.0 59.012299 470.0 61.691601 85.0 68.609596 85.0 69.033096 140.0 71.012299 186.0 72.991501 240.0 73.027901 161.0 75.007103 154.0 83.048698 379.0 85.028 230.0 87.0075 176.0 87.043602 141.0 93.496902 96.0 95.048698 118.0 97.027802 160.0 97.064201 124.0 99.007301 138.0 99.043602 236.0 101.0233 150.0 111.0439 162.0 113.022598 230.0 113.059402 201.0 115.038696 404.0 121.064796 113.0 125.0233 196.0 125.059196 149.0 127.038399 207.0 130.086502 108.0 139.039001 284.0 139.0755 346.0 143.033798 197.0 145.049896 154.0 153.018005 97.0 157.049805 92.0 157.086304 164.0 161.044296 205.0 170.996704 126.0 183.065506 275.0 185.080399 108.0 198.991806 662.0 201.055603 118.0 201.075806 218.0 227.055801 291.0 245.066696 673.0 245.1026 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353097 PEPMASS=331.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Labetalol (delta mass: 4.3286 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S097:scan:19885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353097 SCANS=31558 109.030899 34.0 113.027 46.0 134.072006 38.0 149.098404 119.0 160.084396 27.0 162.025299 41.0 175.028198 100.0 187.129593 140.0 299.184113 75.0 309.154999 153.0 325.109802 59.0 325.126709 156.0 325.141205 117.0 325.183685 59.0 325.202087 20.0 326.112091 88.0 326.138489 39.0 326.160187 20.0 326.213287 60.0 327.148102 999.0 327.180298 60.0 327.202087 20.0 328.112488 20.0 328.150085 333.0 329.125397 39.0 329.148102 214.0 330.129211 177.0 331.143005 39.0 331.170013 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353098 PEPMASS=298.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3-Phenyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridin-5(4H)-yl)propan-1-one (delta mass: 43.9425 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-3_neg:scan:10796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353098 SCANS=31559 128.880707 63.0 141.070496 133.0 146.063293 101.0 169.065094 999.0 186.063599 57.0 254.139099 134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353099 PEPMASS=272.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 102.1217 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_24HRS_4_Lipid_013_NEG_23Nov16_Precious_HSS-T3_A924:scan:7950 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353099 SCANS=31560 59.211102 36.0 82.269699 151.0 96.161598 71.0 99.253899 97.0 102.291901 99.0 105.190498 51.0 113.073196 28.0 115.207901 73.0 119.309799 43.0 129.188705 74.0 130.144104 35.0 145.158005 91.0 152.142502 66.0 170.019104 145.0 172.255707 57.0 173.281799 56.0 182.125793 73.0 190.152496 154.0 196.216003 99.0 201.2715 27.0 209.274796 44.0 210.442093 184.0 212.155502 505.0 212.951797 199.0 214.166306 537.0 217.125397 39.0 227.116806 145.0 228.1772 999.0 229.094894 70.0 231.024307 64.0 236.163605 171.0 240.201202 65.0 244.464798 337.0 245.297501 220.0 254.300797 773.0 255.497299 72.0 256.397186 118.0 257.330902 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353100 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Val (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089480:Sel_WT_20_metabolomics_neg:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353100 SCANS=31561 58.028801 45.0 101.186501 14.0 116.070702 999.0 116.080597 18.0 128.034302 705.0 128.045197 29.0 157.132996 17.0 170.045105 129.0 183.112793 56.0 201.124496 22.0 209.092499 18.0 227.103302 104.0 227.756699 17.0 267.620087 15.0 269.113586 37.0 287.124603 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353101 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 184.1257 Da; putative annotation: N/A; putative formula: C14H16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_52:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353101 SCANS=31562 57.034 766.0 57.341702 163.0 57.624199 132.0 59.013401 999.0 61.2514 132.0 69.034103 166.0 71.013199 212.0 71.049698 164.0 72.9925 157.0 73.0289 489.0 75.008499 172.0 80.800797 130.0 83.049797 183.0 87.008598 189.0 87.0448 252.0 96.959801 195.0 97.029297 217.0 97.065498 236.0 99.044601 224.0 109.065697 133.0 111.044601 261.0 116.927696 158.0 116.982399 149.0 121.065697 154.0 123.080803 178.0 125.060501 164.0 126.904602 271.0 135.0802 173.0 137.096802 145.0 139.075699 176.0 147.079697 162.0 149.097504 242.0 149.915695 160.0 163.112198 146.0 175.076904 145.0 189.128494 230.0 201.129807 160.0 203.143097 163.0 229.160095 419.0 231.138794 188.0 247.170303 470.0 273.153992 205.0 273.185913 283.0 283.171387 142.0 291.126007 162.0 291.160614 397.0 291.196014 256.0 335.148193 208.0 335.188599 307.0 379.181702 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353102 PEPMASS=243.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.0954 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1702_Naive_spleen_P79_2_20200815070458:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353102 SCANS=31563 50.430599 112.0 53.006802 107.0 58.894699 116.0 69.011497 106.0 69.453796 248.0 69.457802 512.0 85.901001 116.0 96.534798 208.0 96.540703 357.0 98.608902 118.0 110.0242 110.0 112.223801 110.0 146.782394 116.0 146.960602 318.0 170.032593 151.0 181.122803 338.0 199.133408 999.0 243.124893 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353103 PEPMASS=377.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L_DOPA (delta mass: 181.2083 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_3_HILICneg:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353103 SCANS=31564 40.029999 32.0 42.023201 38.0 42.031399 108.0 96.960403 102.0 99.082001 50.0 122.0364 30.0 125.061203 49.0 126.0644 29.0 131.072006 30.0 139.076599 62.0 140.0802 32.0 179.070999 32.0 195.067795 143.0 196.071106 84.0 223.134903 48.0 224.137405 62.0 227.056702 40.0 229.073502 47.0 236.067505 38.0 247.133499 37.0 248.140305 40.0 251.129196 41.0 263.129791 77.0 264.134399 155.0 265.145813 71.0 267.12381 31.0 269.140411 51.0 278.1138 48.0 279.119812 134.0 282.142395 39.0 292.27359 72.0 308.056305 26.0 309.067108 54.0 310.06839 72.0 311.170013 35.0 316.272888 317.0 318.252686 65.0 321.0672 447.0 334.283112 118.0 360.262909 999.0 361.203186 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353104 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 388.1527 Da; putative annotation: N/A; putative formula: C24H25N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2796 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353104 SCANS=31565 57.033699 259.0 59.012901 389.0 71.012703 238.0 72.992203 655.0 73.028397 999.0 75.007698 258.0 78.957802 216.0 79.956497 598.0 80.964203 659.0 83.012802 197.0 85.028397 258.0 87.007698 562.0 87.044098 250.0 90.303497 196.0 95.049202 426.0 97.028702 341.0 97.065102 205.0 99.008003 335.0 99.044197 394.0 101.023399 271.0 107.048798 175.0 109.065002 245.0 111.008003 259.0 111.0439 252.0 113.023598 218.0 121.029404 185.0 123.044197 207.0 125.023499 348.0 125.410202 210.0 129.018204 213.0 135.044403 284.0 137.059494 395.0 139.039505 214.0 145.050201 172.0 147.081604 189.0 153.055099 276.0 163.076508 229.0 165.054703 195.0 165.090897 192.0 167.070496 210.0 187.077896 271.0 226.039993 382.0 229.123901 178.0 231.102402 248.0 269.115509 193.0 285.114014 200.0 285.150787 172.0 475.188599 216.0 507.225098 229.0 551.231079 727.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353105 PEPMASS=329.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S72_neg_2:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353105 SCANS=31566 57.033501 119.0 59.012901 288.0 63.404202 89.0 66.597702 92.0 71.012604 197.0 72.992203 217.0 73.028397 201.0 73.364899 79.0 75.007797 202.0 79.9561 109.0 80.964104 348.0 83.049301 128.0 85.028397 394.0 85.269302 81.0 87.007698 300.0 87.044296 148.0 96.9589 115.0 97.028702 158.0 97.065002 93.0 99.044098 137.0 100.764198 88.0 101.023399 114.0 111.706802 76.0 113.023697 135.0 113.059799 97.0 115.0392 102.0 123.043999 133.0 123.080498 136.0 125.060097 139.0 127.039398 132.0 135.044006 98.0 135.080093 114.0 137.059799 158.0 139.0755 185.0 151.074905 103.0 160.284805 89.0 163.076401 182.0 165.091202 129.0 167.070404 122.0 179.071304 104.0 181.086502 111.0 203.107605 110.0 218.718399 515.0 223.097794 94.0 283.119385 275.0 285.550293 92.0 327.511688 98.0 329.072998 255.0 329.121796 999.0 329.161499 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353106 PEPMASS=611.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 40.0 eV (delta mass: 270.1269 Da; putative annotation: N/A; putative formula: C18H14N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_13:scan:3595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353106 SCANS=31567 55.018002 203.0 57.033699 153.0 59.012901 274.0 71.012802 233.0 72.992104 162.0 73.028603 999.0 75.007896 217.0 79.956398 608.0 80.964203 959.0 81.033798 240.0 83.049599 148.0 85.0289 141.0 87.008003 243.0 87.044296 141.0 95.049599 141.0 97.028999 243.0 98.000397 164.0 99.007896 316.0 99.0439 223.0 101.023598 261.0 107.049202 191.0 109.028603 170.0 111.007797 206.0 111.044197 240.0 113.023598 206.0 115.920303 246.0 116.927902 423.0 123.044403 221.0 127.039703 236.0 133.064896 140.0 135.080902 158.0 137.060394 247.0 139.039703 328.0 149.060394 148.0 151.039597 161.0 151.075394 163.0 160.841507 293.0 161.061295 224.0 163.076004 144.0 165.055298 211.0 167.070602 210.0 179.071106 146.0 183.028305 135.0 189.092194 172.0 191.070602 165.0 201.092102 142.0 207.067093 162.0 219.944199 533.0 287.128601 153.0 611.206116 402.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353107 PEPMASS=605.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 436.2084 Da; putative annotation: N/A; putative formula: C20H24N10O2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_RA8_01_3154:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353107 SCANS=31568 147.0784 277.0 151.041199 198.0 172.898499 193.0 191.069305 64.0 191.094101 144.0 288.9422 184.0 372.388092 72.0 515.273682 147.0 531.260315 148.0 541.236816 372.0 559.251587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353108 PEPMASS=235.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 17.9481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P6:scan:18201 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353108 SCANS=31569 174.985001 354.0 174.987106 437.0 175.988998 999.0 176.033295 909.0 194.666702 69.0 217.098206 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353109 PEPMASS=303.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H3:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353109 SCANS=31570 53.8256 85.0 54.244999 77.0 59.013199 999.0 63.318901 93.0 71.013199 249.0 73.029198 117.0 75.008202 150.0 77.558899 88.0 83.013397 144.0 85.029198 130.0 87.044899 144.0 89.0242 397.0 99.0448 264.0 101.024399 227.0 111.081703 210.0 113.024902 123.0 125.024803 127.0 125.060898 290.0 126.573097 106.0 137.024506 249.0 139.077103 195.0 143.072006 111.0 145.050705 185.0 159.102997 122.0 171.103104 232.0 173.082596 305.0 179.1082 166.0 185.118393 772.0 187.098297 168.0 197.118896 453.0 199.097504 250.0 201.114197 177.0 209.080002 359.0 223.0979 275.0 239.198593 108.0 241.108398 300.0 253.053299 145.0 258.054413 132.0 273.075989 612.0 285.077301 461.0 285.134888 350.0 303.087494 453.0 303.146088 171.0 303.180603 291.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353110 PEPMASS=487.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 276.2087 Da; putative annotation: N/A; putative formula: C18H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Pre:scan:13455 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353110 SCANS=31571 51.608002 56.0 59.013 233.0 68.186996 56.0 69.562401 60.0 70.714302 69.0 71.0131 304.0 72.384102 55.0 73.028702 108.0 73.387802 55.0 73.485397 63.0 75.008003 82.0 78.3312 74.0 85.028999 104.0 89.023903 193.0 95.013397 102.0 101.024101 100.0 106.915199 69.0 108.2323 78.0 110.060997 75.0 113.0243 378.0 115.728996 68.0 118.965897 69.0 119.034897 69.0 125.024399 65.0 135.270798 71.0 136.613693 72.0 182.550705 69.0 183.138901 72.0 185.185898 67.0 237.179092 73.0 239.038498 72.0 248.114395 74.0 275.202087 89.0 279.232697 999.0 280.236115 261.0 293.097504 72.0 293.212402 85.0 321.243896 163.0 350.677887 78.0 393.150391 85.0 395.012787 81.0 400.65329 74.0 419.114105 84.0 424.006287 74.0 431.170593 85.0 447.170288 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353111 PEPMASS=1102.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 912.8079 Da; putative annotation: N/A; putative formula: C51H100N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P66:scan:20363 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353111 SCANS=31572 190.058395 154.0 577.00769 154.0 799.894287 154.0 1056.878052 799.0 1056.888428 446.0 1057.870117 845.0 1057.875244 861.0 1057.880493 768.0 1058.857544 492.0 1058.883423 353.0 1062.070923 154.0 1099.978638 154.0 1102.815674 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353112 PEPMASS=213.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 64.0437 Da; putative annotation: N/A; putative formula: C4H4N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353112 SCANS=31573 57.037899 25.0 59.013699 999.0 71.013496 55.0 81.046097 133.0 82.9608 30.0 93.0448 79.0 108.030998 256.0 119.058899 143.0 123.057602 309.0 141.045593 331.0 149.070999 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353113 PEPMASS=417.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:MOE_Oct2019_neg_6570:scan:7058 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353113 SCANS=31574 59.013401 45.0 79.9571 86.0 80.964996 103.0 87.008598 36.0 96.960197 90.0 99.925797 25.0 113.060699 26.0 115.920601 53.0 116.928299 36.0 127.076103 26.0 133.029495 32.0 134.037292 492.0 135.045105 148.0 149.060699 999.0 210.048203 30.0 238.099106 40.0 239.107697 160.0 267.102692 881.0 285.185608 40.0 311.183197 35.0 311.201996 49.0 311.237915 26.0 327.2323 32.0 329.11911 34.0 329.156403 43.0 329.174713 31.0 329.193207 34.0 329.211487 97.0 329.248901 68.0 337.132996 63.0 337.181702 25.0 349.109985 109.0 349.201508 45.0 355.171509 36.0 355.192596 44.0 355.229401 94.0 355.261597 26.0 373.109802 31.0 373.14621 71.0 373.181 44.0 373.202393 84.0 373.238007 246.0 373.269196 28.0 399.216888 57.0 399.252289 33.0 417.101807 61.0 417.137787 157.0 417.194305 361.0 417.22821 437.0 417.263702 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353114 PEPMASS=344.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 165.0439 Da; putative annotation: N/A; putative formula: C9H3N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353114 SCANS=31575 58.005901 32.0 59.0135 239.0 71.013702 405.0 72.017303 45.0 72.992996 103.0 74.0158 40.0 74.024696 35.0 78.959099 777.0 85.029602 264.0 86.032997 60.0 87.009102 33.0 89.024696 158.0 90.028198 34.0 92.050903 312.0 93.054298 93.0 95.014297 143.0 96.9701 459.0 101.024696 192.0 113.024498 557.0 114.027496 137.0 116.0504 269.0 116.071503 35.0 117.054398 132.0 119.0345 89.0 124.077202 54.0 128.969696 60.0 134.046906 58.0 134.060501 53.0 135.051193 34.0 136.0401 999.0 137.043503 377.0 138.046494 34.0 138.092697 87.0 139.0448 66.0 139.095993 156.0 140.047607 324.0 141.053894 44.0 150.979904 118.0 160.039993 285.0 161.043503 131.0 173.101196 38.0 175.978302 60.0 178.050598 205.0 179.053497 91.0 190.050598 52.0 222.064301 38.0 223.067307 75.0 241.010803 38.0 297.068909 50.0 298.071289 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353115 PEPMASS=323.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carbidopa (delta mass: 98.0382 Da; putative annotation: N/A; putative formula: C5H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353115 SCANS=31576 53.494301 66.0 57.900902 66.0 58.5919 76.0 64.475601 82.0 67.769897 69.0 73.354897 80.0 78.030998 76.0 82.937103 77.0 93.0345 97.0 97.031197 81.0 97.914497 67.0 108.021896 119.0 109.029404 253.0 121.029602 114.0 122.032501 105.0 122.037102 685.0 123.044998 999.0 124.016602 78.0 124.0513 76.0 125.779999 66.0 135.045105 390.0 147.127304 71.0 149.060806 200.0 154.027298 239.0 207.482895 435.0 215.397003 79.0 307.007812 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353116 PEPMASS=207.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 32.9065 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_185NEG:scan:7898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353116 SCANS=31577 59.025501 166.0 59.753101 188.0 73.946297 312.0 76.416 156.0 76.643097 171.0 87.925697 174.0 88.933502 173.0 93.130501 142.0 93.389999 181.0 96.694298 171.0 99.907898 187.0 101.941597 999.0 117.936501 437.0 127.870697 164.0 135.045807 180.0 145.931503 335.0 157.0215 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353117 PEPMASS=247.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353117 SCANS=31578 59.0126 528.0 65.038399 73.0 67.017403 122.0 69.033302 177.0 71.012604 135.0 71.048798 115.0 72.991997 110.0 73.028198 210.0 75.007401 139.0 79.955902 81.0 80.963997 128.0 81.033501 173.0 83.012604 142.0 83.048897 508.0 85.028397 159.0 87.0075 105.0 87.043701 91.0 93.033302 79.0 95.049202 137.0 97.028397 246.0 97.064697 180.0 99.044296 97.0 107.048897 268.0 109.028 204.0 109.0644 143.0 111.0075 156.0 111.0438 292.0 115.038902 107.0 123.0802 148.0 125.023201 135.0 125.059196 137.0 127.038399 118.0 127.075104 74.0 153.017395 142.0 153.054703 170.0 155.032394 85.0 167.070496 103.0 169.049805 85.0 171.0289 358.0 185.044403 111.0 185.081497 81.0 187.060501 125.0 203.054398 127.0 215.019501 95.0 215.055496 316.0 229.071106 118.0 247.025894 105.0 247.059494 84.0 247.082397 999.0 247.119598 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353118 PEPMASS=841.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.5239 Da; putative annotation: N/A; putative formula: C40H74N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:677_SFG-WM_n:scan:6169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353118 SCANS=31579 75.993896 47.0 78.957802 112.0 85.028603 98.0 87.0075 57.0 89.023399 999.0 91.265701 46.0 101.0233 801.0 102.026703 109.0 113.023499 434.0 119.033897 224.0 131.033997 58.0 143.033493 80.0 152.994904 185.0 161.0448 142.0 179.055496 49.0 215.799103 82.0 215.819305 71.0 283.263885 221.0 284.266388 166.0 305.05249 55.0 327.723694 53.0 334.283295 53.0 419.251404 56.0 431.640289 64.0 500.24881 57.0 633.598816 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353119 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 12.0522 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_054:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353119 SCANS=31580 57.033699 603.0 57.039501 204.0 59.012798 999.0 71.049301 351.0 72.992401 318.0 73.028503 424.0 83.049202 371.0 85.0289 334.0 87.007599 814.0 97.029198 207.0 97.065598 251.0 99.043503 200.0 111.0802 258.0 113.0588 216.0 123.079399 205.0 125.059601 193.0 137.097198 221.0 139.109802 293.0 153.088806 213.0 163.110504 239.0 177.126495 310.0 221.196106 226.0 265.177887 298.0 323.101807 175.0 330.193512 185.0 353.180786 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353120 PEPMASS=911.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 730.3591 Da; putative annotation: N/A; putative formula: C41H46N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353120 SCANS=31581 68.258102 114.0 68.261803 73.0 71.012398 125.0 75.007797 45.0 75.757103 38.0 89.023003 242.0 101.023003 206.0 109.750504 40.0 113.023499 66.0 119.033699 130.0 143.033707 59.0 145.874298 38.0 163.060394 87.0 205.070801 100.0 238.520599 37.0 259.531189 41.0 321.159088 35.0 359.605194 41.0 421.602295 45.0 737.411621 95.0 779.42572 130.0 830.259521 45.0 867.440125 420.0 911.429993 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353121 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 172.0167 Da; putative annotation: N/A; putative formula: C3H4N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep1:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353121 SCANS=31582 57.034401 98.0 59.013699 442.0 71.013901 273.0 72.993202 306.0 73.029602 220.0 75.008797 254.0 81.034599 81.0 83.013901 112.0 85.029602 402.0 87.008904 321.0 89.024498 157.0 96.960197 240.0 97.029602 157.0 99.008904 199.0 99.045197 126.0 100.040497 89.0 101.024498 223.0 103.003799 111.0 111.008698 143.0 111.045303 87.0 113.024597 540.0 115.0401 87.0 121.066101 92.0 125.024696 98.0 127.040398 152.0 129.019394 116.0 137.060898 93.0 143.035202 145.0 149.061203 95.0 163.076401 87.0 170.046402 87.0 189.092499 187.0 189.128799 91.0 193.072205 98.0 207.102997 85.0 215.107803 95.0 233.082199 126.0 233.118805 138.0 251.092102 84.0 277.105988 163.0 295.116211 122.0 321.098785 150.0 337.151794 90.0 339.071594 144.0 339.110199 266.0 365.085907 139.0 383.062012 423.0 383.100098 999.0 383.124695 133.0 383.136292 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353122 PEPMASS=713.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 552.2717 Da; putative annotation: N/A; putative formula: C24H44N2O10S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:11458 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353122 SCANS=31583 52.116901 24.0 52.809299 24.0 53.3545 23.0 54.226398 29.0 54.915001 23.0 58.290298 30.0 59.0131 328.0 71.013199 129.0 71.303398 26.0 73.0289 365.0 83.013397 189.0 83.049698 259.0 84.918602 32.0 85.028999 46.0 89.024101 130.0 91.236397 30.0 91.912903 33.0 101.0242 281.0 105.082603 31.0 112.985497 63.0 113.0243 389.0 119.034897 126.0 131.034897 30.0 149.096802 52.0 154.833298 36.0 161.045502 96.0 169.013702 38.0 189.091995 491.0 190.0952 94.0 209.117996 999.0 210.121506 129.0 233.118103 421.0 234.121902 58.0 251.128403 241.0 252.132202 62.0 260.916809 35.0 263.12851 50.0 263.805603 34.0 295.133789 393.0 296.13739 86.0 352.013092 33.0 389.601288 36.0 405.481201 31.0 410.316589 35.0 430.085602 45.0 430.17041 39.0 532.544617 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353123 PEPMASS=567.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.127 Da; putative annotation: N/A; putative formula: C20H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_5:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353123 SCANS=31584 57.0336 203.0 59.012798 456.0 71.012604 178.0 72.991997 308.0 73.028503 999.0 75.007797 220.0 78.957901 168.0 79.956398 355.0 80.964104 887.0 81.0336 212.0 83.012901 247.0 83.048798 201.0 85.028397 236.0 87.007797 329.0 87.043999 174.0 94.979897 164.0 97.028297 270.0 99.007698 341.0 99.043999 242.0 101.023399 254.0 109.028503 211.0 111.007698 339.0 111.044296 234.0 113.023399 325.0 115.038803 157.0 115.919899 172.0 116.927696 441.0 123.044098 242.0 123.080498 158.0 125.023102 326.0 125.059799 162.0 127.039001 199.0 135.044403 191.0 137.060303 246.0 143.034607 166.0 147.080597 240.0 149.059998 199.0 151.075897 226.0 163.075806 237.0 165.054901 246.0 173.060303 166.0 179.070404 212.0 185.096603 217.0 191.071594 157.0 213.093201 199.0 225.689697 193.0 259.097504 184.0 299.129211 163.0 535.15863 194.0 567.203125 774.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353124 PEPMASS=157.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0539 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353124 SCANS=31585 68.997704 74.0 70.029404 84.0 70.029999 76.0 71.012299 86.0 71.012802 198.0 71.013397 252.0 71.014 200.0 71.014503 93.0 85.028397 86.0 85.029099 118.0 85.0299 115.0 85.030602 79.0 99.006897 230.0 99.007797 406.0 99.008797 501.0 99.009697 361.0 99.010597 195.0 111.005699 214.0 111.006798 529.0 111.007896 870.0 111.009003 999.0 111.010101 712.0 111.011299 392.0 111.012398 123.0 113.034203 71.0 113.035301 101.0 113.036499 99.0 113.058098 129.0 113.059196 283.0 113.060402 446.0 113.061501 441.0 113.062698 276.0 113.063797 119.0 141.999496 95.0 142.001099 140.0 142.002701 144.0 142.004303 103.0 157.049301 95.0 157.051193 99.0 157.053101 73.0 157.082901 79.0 157.084793 175.0 157.0867 243.0 157.088501 196.0 157.090393 92.0 157.1203 172.0 157.122101 297.0 157.123993 353.0 157.1259 251.0 157.127701 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353125 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353125 SCANS=31586 59.013 192.0 71.013199 146.0 72.992203 79.0 73.028702 85.0 78.958 132.0 80.964401 121.0 85.028503 196.0 87.007698 147.0 89.023399 115.0 96.959099 96.0 97.0289 73.0 99.007698 108.0 99.044701 93.0 101.023598 291.0 109.028801 69.0 112.039497 91.0 113.023697 214.0 123.044502 91.0 149.060104 96.0 161.044998 75.0 163.060303 98.0 163.076004 104.0 174.076202 165.0 189.0914 120.0 190.086304 138.0 193.070999 103.0 207.1026 88.0 207.1138 72.0 215.105896 66.0 218.904907 273.0 224.876205 68.0 233.082397 134.0 233.093903 90.0 251.091995 87.0 251.104904 100.0 251.141205 90.0 274.576202 71.0 277.071899 94.0 277.118988 166.0 295.080811 153.0 295.097107 87.0 295.132507 105.0 303.36499 292.0 321.061493 79.0 321.107788 107.0 339.036987 290.0 339.072205 999.0 339.085602 525.0 339.1091 725.0 339.125885 553.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353126 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 246.0893 Da; putative annotation: N/A; putative formula: C14H14O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353126 SCANS=31587 57.0336 158.0 59.012798 375.0 71.012802 118.0 72.992104 289.0 73.028503 352.0 75.007599 176.0 83.049004 114.0 85.028198 180.0 87.007698 211.0 95.049103 113.0 97.028702 196.0 99.0075 135.0 99.043999 170.0 101.0233 164.0 109.028198 112.0 111.007896 99.0 111.044197 135.0 113.0233 126.0 121.064697 140.0 123.044098 150.0 125.023499 115.0 125.059898 107.0 135.044296 108.0 137.059601 140.0 141.054703 93.0 149.059799 119.0 151.075806 119.0 153.054794 93.0 161.059799 109.0 163.076294 114.0 165.055099 110.0 175.076004 106.0 177.054993 95.0 179.071396 93.0 187.075104 123.0 189.091995 102.0 191.070099 96.0 201.091599 142.0 203.108093 93.0 215.108002 129.0 217.0867 102.0 219.107193 123.0 219.137299 256.0 231.102005 110.0 243.102005 121.0 245.081802 94.0 257.120514 95.0 301.108185 136.0 363.149689 203.0 439.164093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353127 PEPMASS=452.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 70.0093 Da; putative annotation: N/A; putative formula: C2H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353127 SCANS=31588 71.012299 183.0 71.012901 326.0 71.013397 444.0 71.014 367.0 71.014603 218.0 72.992599 132.0 72.993202 123.0 75.008102 169.0 75.008698 176.0 75.009399 115.0 85.027702 188.0 85.028397 359.0 85.029198 528.0 85.0299 486.0 85.030701 301.0 85.031403 129.0 87.008301 177.0 87.009003 180.0 87.009804 116.0 95.012901 120.0 95.013802 158.0 95.014702 125.0 99.007103 117.0 99.008003 195.0 99.008904 231.0 99.009903 165.0 113.021698 328.0 113.022797 656.0 113.023903 999.0 113.025101 967.0 113.026199 612.0 113.027397 282.0 147.043701 123.0 147.045395 145.0 174.053101 222.0 174.055298 331.0 174.057404 308.0 174.059601 193.0 175.024094 143.0 175.026306 131.0 189.0784 117.0 190.097 148.0 190.099503 217.0 190.102005 198.0 190.104401 121.0 276.116089 198.0 276.120514 328.0 276.124786 383.0 276.129211 273.0 276.133514 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353128 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.1727 Da; putative annotation: N/A; putative formula: C15H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_fullscan2_neg:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353128 SCANS=31589 71.012901 128.0 71.013199 256.0 71.013496 391.0 71.013802 378.0 71.014099 236.0 71.014297 103.0 72.992302 100.0 72.992599 169.0 72.992897 209.0 72.993202 154.0 72.9935 85.0 75.007599 121.0 75.007896 352.0 75.008202 620.0 75.008499 840.0 75.008904 687.0 75.009201 404.0 75.009499 135.0 85.028503 134.0 85.0289 302.0 85.029297 486.0 85.029602 529.0 85.029999 357.0 85.030403 181.0 87.0084 92.0 87.008797 111.0 87.009102 81.0 95.013901 87.0 99.008598 87.0 113.023003 121.0 113.023598 256.0 113.0242 402.0 113.024696 413.0 113.025299 269.0 113.025902 128.0 193.0345 86.0 193.035797 93.0 219.137405 90.0 219.138901 128.0 219.140396 115.0 249.1483 73.0 249.150208 95.0 249.1521 75.0 395.196198 121.0 395.200012 398.0 395.203705 721.0 395.207397 999.0 395.21109 835.0 395.214905 498.0 395.218597 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353129 PEPMASS=349.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 8.0574 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_008:scan:3937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353129 SCANS=31590 57.033199 335.0 59.012699 423.0 71.012802 91.0 71.049896 91.0 72.992599 114.0 73.028801 175.0 78.916901 93.0 80.9151 106.0 83.049103 114.0 85.028198 162.0 87.007004 124.0 87.043999 102.0 98.099503 95.0 104.464104 90.0 106.584 91.0 109.064003 128.0 121.065102 100.0 123.079201 128.0 125.023598 97.0 137.0952 999.0 178.294693 156.0 184.193497 97.0 189.124405 116.0 193.084702 138.0 243.175797 125.0 261.183899 360.0 287.167908 107.0 305.215088 117.0 341.111389 93.0 349.190613 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353130 PEPMASS=1140.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 979.6722 Da; putative annotation: N/A; putative formula: C54H89N7O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_62_12:scan:7162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353130 SCANS=31591 79.685097 37.0 85.028 89.0 91.3601 39.0 95.012398 45.0 97.028 54.0 101.023003 354.0 103.240402 42.0 113.023102 488.0 115.038696 87.0 143.034195 71.0 143.388107 47.0 172.807999 42.0 175.060394 423.0 224.470901 42.0 235.081894 999.0 255.233002 182.0 291.108185 51.0 384.986115 47.0 590.551819 81.0 650.730286 46.0 661.401123 45.0 872.669189 50.0 902.315613 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353131 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 221.0925 Da; putative annotation: N/A; putative formula: C7H16N3O3P)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC03_neg-milk:scan:4850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353131 SCANS=31592 41.9981 54.0 44.993301 54.0 53.038898 46.0 55.013901 54.0 57.034599 46.0 58.003399 46.0 59.0117 427.0 60.312199 46.0 71.013802 216.0 73.029404 270.0 73.461197 46.0 81.031799 46.0 82.024101 54.0 83.019897 54.0 85.026901 108.0 86.945198 46.0 87.119499 46.0 89.019997 108.0 97.023499 270.0 97.759903 46.0 99.165604 46.0 99.7332 46.0 100.039398 591.0 101.020103 999.0 101.282997 46.0 102.690903 46.0 103.1129 46.0 105.113297 46.0 112.036003 162.0 113.023003 162.0 119.033798 270.0 125.024399 108.0 128.035797 54.0 142.038406 54.0 143.035004 108.0 160.059204 108.0 161.0457 162.0 202.072205 498.0 245.090393 46.0 248.964706 46.0 253.005707 46.0 261.59201 46.0 261.9263 46.0 262.092285 976.0 262.235687 46.0 263.3862 46.0 265.191193 46.0 287.109406 46.0 363.997314 46.0 374.978302 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353132 PEPMASS=922.663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 702.5803 Da; putative annotation: N/A; putative formula: C45H82OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:6625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353132 SCANS=31593 68.994797 575.0 71.012802 159.0 83.012497 60.0 83.303497 51.0 89.023598 210.0 100.039299 688.0 101.023499 396.0 112.039497 57.0 112.984596 999.0 113.023499 81.0 115.919701 64.0 118.0849 43.0 119.034203 584.0 130.991592 141.0 142.050095 136.0 160.061096 59.0 161.045395 51.0 187.132599 74.0 202.070908 89.0 210.149902 141.0 218.585999 255.0 219.549805 43.0 220.082703 65.0 228.160202 116.0 241.216904 208.0 242.219696 51.0 255.233093 232.0 271.228485 57.0 303.286499 65.0 436.576294 47.0 447.361115 98.0 587.615906 49.0 693.60199 56.0 748.537415 187.0 749.551025 99.0 801.021912 51.0 876.654419 82.0 881.816895 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353133 PEPMASS=717.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 497.1165 Da; putative annotation: N/A; putative formula: C27H23N5O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096847_n:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353133 SCANS=31594 52.605801 113.0 53.051899 121.0 53.7146 103.0 55.451199 126.0 59.012402 896.0 60.913898 122.0 71.012398 633.0 73.505699 121.0 85.028099 258.0 89.022903 437.0 91.731499 139.0 98.594398 136.0 101.023102 644.0 104.822899 129.0 106.678101 127.0 113.023102 216.0 119.034103 212.0 133.290604 147.0 138.031006 312.0 153.054993 453.0 163.038895 172.0 197.117905 498.0 202.063599 176.0 241.108505 617.0 404.149689 214.0 419.17099 327.0 426.133698 186.0 441.151611 271.0 581.22467 999.0 603.207275 412.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353134 PEPMASS=445.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 251.9646 Da; putative annotation: N/A; putative formula: C10H5O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA2_C18neg:scan:1978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353134 SCANS=31595 57.033401 94.0 59.012501 357.0 67.017403 105.0 71.012398 295.0 72.9916 140.0 75.007301 185.0 79.955902 403.0 85.028099 444.0 87.007301 149.0 87.0438 117.0 89.022903 116.0 95.012299 129.0 96.958702 434.0 97.027901 88.0 99.007401 151.0 100.002502 319.0 103.002197 71.0 109.028099 841.0 110.033897 73.0 113.023003 662.0 115.002403 68.0 117.018097 78.0 118.964699 108.0 123.0075 72.0 123.055 68.0 124.015297 191.0 124.039101 144.0 125.0233 221.0 128.033997 214.0 131.033905 195.0 139.038803 494.0 153.018005 179.0 165.018204 84.0 165.040894 219.0 168.029205 752.0 175.024002 104.0 179.033997 138.0 181.049103 99.0 188.985504 999.0 193.976807 70.0 197.067398 118.0 208.010193 84.0 210.967896 80.0 218.996597 671.0 223.987503 270.0 248.983398 183.0 251.982498 315.0 306.988312 348.0 314.977203 82.0 375.013702 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353135 PEPMASS=423.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 248.1611 Da; putative annotation: N/A; putative formula: C9H16N10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_93NEG:scan:5260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353135 SCANS=31596 51.848099 164.0 61.988701 999.0 64.179703 156.0 72.6175 167.0 75.950897 188.0 78.036499 163.0 84.045998 234.0 85.029999 279.0 95.014503 206.0 113.025002 622.0 136.832199 168.0 137.9319 171.0 157.195206 164.0 163.136993 161.0 173.474503 262.0 175.026596 183.0 180.589798 165.0 181.478394 251.0 238.092697 169.0 247.135605 530.0 260.089294 178.0 287.047211 249.0 302.373413 193.0 325.656708 168.0 378.620514 176.0 382.185303 172.0 423.167297 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353136 PEPMASS=407.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353136 SCANS=31597 57.033501 93.0 59.012901 416.0 69.0336 202.0 71.012802 262.0 72.992104 359.0 73.028503 385.0 75.007599 617.0 83.049599 124.0 85.028503 366.0 87.0075 273.0 87.044502 105.0 89.0233 183.0 93.033798 120.0 95.049202 109.0 97.028503 286.0 99.0075 123.0 99.044098 194.0 101.023499 280.0 109.028702 206.0 109.064697 121.0 110.023903 143.0 111.0075 107.0 111.0438 142.0 113.023201 211.0 113.059402 98.0 115.038902 107.0 123.044601 142.0 125.059799 208.0 127.039001 120.0 137.059494 212.0 138.054901 125.0 139.076202 142.0 150.055206 116.0 151.075699 118.0 153.054092 109.0 163.075104 108.0 201.055298 137.0 201.091095 124.0 202.171494 106.0 215.107605 112.0 222.372299 266.0 222.398102 183.0 331.126312 131.0 361.137695 145.0 363.111115 174.0 363.157715 194.0 371.131714 156.0 407.099213 200.0 407.144989 999.0 407.230499 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353137 PEPMASS=357.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 161.0385 Da; putative annotation: N/A; putative formula: C11H3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353137 SCANS=31598 133.0289 329.0 133.0336 110.0 134.037094 497.0 135.042007 332.0 135.044403 604.0 135.046707 442.0 161.024399 711.0 161.026993 384.0 161.041306 55.0 161.048996 55.0 161.190201 55.0 163.036407 55.0 163.037704 55.0 163.039001 55.0 167.075394 55.0 167.085999 55.0 168.074097 55.0 173.027206 55.0 176.515701 55.0 177.095093 55.0 177.115402 55.0 178.026505 110.0 178.029205 110.0 178.031906 113.0 178.444702 58.0 179.006805 58.0 179.023102 58.0 179.027206 58.0 179.029999 167.0 179.034103 999.0 179.036804 950.0 179.042297 277.0 179.0504 58.0 179.053207 113.0 195.067093 58.0 205.050995 110.0 207.066605 110.0 292.99411 110.0 357.09021 110.0 357.093994 274.0 357.099792 274.0 357.103699 110.0 357.107513 110.0 357.115204 165.0 357.122986 110.0 357.161499 110.0 357.180786 110.0 357.190491 110.0 357.196198 110.0 357.203888 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353138 PEPMASS=856.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 707.6443 Da; putative annotation: N/A; putative formula: C45H81N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:LIPID_STD_MIX_FDR_1_2mix_all_10_CE30_neg:scan:8267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353138 SCANS=31599 71.012604 808.0 76.201797 95.0 77.549301 101.0 89.018799 102.0 89.023499 999.0 98.2892 89.0 101.023697 555.0 103.0942 104.0 113.023903 255.0 116.926804 103.0 119.034103 181.0 131.034805 108.0 132.612793 118.0 154.969406 126.0 160.184692 110.0 224.885101 107.0 260.6604 110.0 584.711792 116.0 634.894226 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353139 PEPMASS=479.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 304.2408 Da; putative annotation: N/A; putative formula: C20H32O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ171_neg_1:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353139 SCANS=31600 53.2514 41.0 57.033501 50.0 59.012901 150.0 71.012802 280.0 72.992203 40.0 75.003799 36.0 75.007797 400.0 78.917702 62.0 80.915497 83.0 85.028397 306.0 87.0075 117.0 96.959 48.0 101.392097 28.0 113.023499 426.0 116.010002 73.0 157.012802 53.0 175.023895 52.0 181.911804 35.0 221.957596 81.0 274.994385 43.0 285.222595 145.0 303.233002 119.0 461.249207 41.0 479.265289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353140 PEPMASS=431.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 86.0588 Da; putative annotation: N/A; putative formula: C2H6N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353140 SCANS=31601 59.014099 179.0 71.013603 61.0 85.065903 134.0 87.008301 27.0 96.960403 29.0 103.057297 118.0 119.048897 159.0 131.071899 657.0 147.045105 778.0 165.054306 999.0 166.061005 113.0 179.037994 39.0 179.057098 176.0 209.131302 232.0 265.143097 95.0 343.161713 162.0 431.099915 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353141 PEPMASS=578.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-Glucurono-3,6-lactone CollisionEnergy:102040"" (delta mass: 403.4654 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353141 SCANS=31602 57.034401 34.0 59.013302 100.0 63.597698 21.0 64.275002 29.0 64.278297 24.0 71.013397 47.0 71.814102 23.0 75.008301 92.0 79.4757 24.0 85.0289 151.0 89.023804 26.0 95.013496 37.0 99.008003 69.0 101.117897 23.0 113.023903 304.0 114.027298 66.0 130.979294 24.0 135.0448 121.0 136.048203 36.0 175.024094 71.0 177.612503 24.0 178.292206 34.0 233.899902 24.0 259.522095 25.0 279.234009 51.0 280.235687 69.0 281.247803 24.0 297.24411 49.0 298.246307 40.0 387.324188 35.0 402.347107 77.0 406.377411 32.0 498.472809 46.0 516.482605 26.0 542.466187 79.0 560.477112 150.0 578.379395 159.0 578.487427 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353142 PEPMASS=811.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.7026 Da; putative annotation: N/A; putative formula: C42H88N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SFG-WM_n:scan:6320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353142 SCANS=31603 83.0131 35.0 85.028603 104.0 87.007698 60.0 89.017097 24.0 89.023499 999.0 90.026901 184.0 90.264099 18.0 91.027802 132.0 95.013199 67.0 101.017601 14.0 101.023399 914.0 101.031097 40.0 102.026802 238.0 103.027603 123.0 104.031303 31.0 113.023499 397.0 114.026802 153.0 115.028297 75.0 117.1632 21.0 119.034103 205.0 120.037598 67.0 121.0383 32.0 121.078903 26.0 131.033997 38.0 143.034103 45.0 145.039093 25.0 148.302505 23.0 152.995193 51.0 161.0448 51.0 168.042603 41.0 209.311203 19.0 215.821304 31.0 215.841507 33.0 264.240692 46.0 309.281006 39.0 323.296112 25.0 324.300507 24.0 348.333008 26.0 365.353912 31.0 366.350311 23.0 367.348785 41.0 391.376099 60.0 392.383606 43.0 393.387695 25.0 408.378693 21.0 497.424408 25.0 649.620911 84.0 762.106018 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353143 PEPMASS=233.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 69.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S088:scan:10411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353143 SCANS=31604 134.039307 446.0 135.042892 679.0 145.065704 69.0 148.040695 35.0 153.054993 106.0 164.0737 110.0 178.051697 76.0 227.996002 43.0 229.059601 130.0 230.023895 174.0 233.014496 999.0 233.154297 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353144 PEPMASS=1455.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1276.127 Da; putative annotation: N/A; putative formula: C89H145NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:5141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353144 SCANS=31605 89.023697 999.0 101.023598 949.0 111.950699 78.0 113.023201 539.0 119.034897 227.0 143.034805 117.0 161.0448 121.0 179.055298 95.0 281.246002 114.0 305.051086 520.0 305.249908 197.0 306.254486 115.0 417.495789 88.0 564.53833 183.0 565.544617 112.0 716.236206 153.0 824.032288 100.0 954.656921 101.0 1312.941162 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353145 PEPMASS=491.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 150.0342 Da; putative annotation: N/A; putative formula: C7H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353145 SCANS=31606 51.502499 29.0 56.587799 28.0 58.258099 30.0 63.540901 31.0 71.578102 30.0 83.276497 30.0 88.182701 33.0 123.045799 60.0 149.025803 81.0 165.056396 32.0 167.035507 194.0 197.470001 30.0 202.870102 29.0 209.046295 358.0 209.965195 35.0 221.046997 83.0 239.057907 119.0 251.057297 999.0 263.058014 41.0 281.068207 738.0 293.066589 63.0 311.07959 256.0 353.090698 49.0 371.101501 65.0 453.161102 32.0 454.957489 70.0 491.14859 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353146 PEPMASS=303.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 74.0401 Da; putative annotation: N/A; putative formula: C2H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096927_n:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353146 SCANS=31607 59.012299 82.0 64.016098 49.0 71.525101 55.0 73.028198 82.0 75.879997 58.0 77.571999 55.0 78.2202 45.0 85.028099 82.0 96.958603 96.0 97.027496 68.0 99.007301 124.0 99.043602 86.0 123.043999 79.0 125.0233 392.0 125.059196 99.0 127.001801 77.0 131.070297 120.0 137.023407 364.0 139.002502 368.0 141.018204 999.0 151.040207 70.0 153.018204 642.0 161.024002 408.0 161.034698 68.0 165.018005 166.0 167.034698 91.0 173.081406 81.0 175.039703 240.0 177.019104 60.0 178.690094 61.0 180.005493 92.0 201.0186 145.0 203.034897 80.0 213.044998 73.0 217.0504 239.0 257.038391 114.0 285.039703 299.0 303.049286 269.0 303.14621 135.0 303.181488 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353147 PEPMASS=255.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 92.0259 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096945_n:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353147 SCANS=31608 59.012199 199.0 60.859901 57.0 69.033203 66.0 70.5439 53.0 71.012497 478.0 72.991302 90.0 75.288803 54.0 77.060402 57.0 78.675201 49.0 78.957397 221.0 85.028 665.0 87.0075 94.0 96.958702 429.0 96.968002 117.0 97.063301 58.0 99.007202 111.0 109.0289 66.0 113.023003 182.0 115.002197 80.0 115.0382 52.0 116.111801 52.0 117.318497 53.0 123.0439 134.0 123.0802 78.0 125.023201 75.0 125.059799 80.0 125.336899 54.0 141.016602 63.0 149.059204 87.0 151.038696 72.0 153.018005 94.0 167.032898 68.0 175.023804 450.0 183.028305 71.0 186.927795 669.0 187.060196 153.0 193.050201 108.0 195.029907 371.0 205.507294 58.0 211.060806 112.0 211.096893 63.0 254.856003 999.0 254.9832 137.0 255.029999 114.0 255.055099 373.0 255.088104 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353148 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 110.0003 Da; putative annotation: N/A; putative formula: C5H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Pre:scan:5641 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353148 SCANS=31609 51.699799 106.0 52.046902 112.0 53.1315 137.0 55.490601 116.0 59.013199 720.0 59.577599 128.0 63.347599 107.0 66.466499 102.0 66.742996 117.0 66.920097 124.0 71.013199 491.0 73.0289 512.0 73.721199 110.0 75.247803 121.0 82.825104 114.0 83.013397 305.0 85.029099 342.0 89.024002 577.0 95.480904 148.0 97.029297 237.0 97.065697 156.0 101.0242 241.0 106.943298 149.0 107.050003 333.0 109.029503 717.0 110.024597 213.0 111.008698 493.0 113.023804 167.0 119.034599 205.0 125.060699 999.0 127.003899 135.0 129.019302 166.0 151.039795 354.0 153.019196 138.0 159.029602 600.0 169.050598 239.0 185.0457 160.0 195.029694 644.0 203.035004 233.0 213.040695 426.0 227.055893 219.0 229.784897 143.0 237.987396 142.0 247.024307 238.0 257.030212 162.0 257.166412 144.0 289.057007 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353149 PEPMASS=613.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 306.1805 Da; putative annotation: N/A; putative formula: C22H26O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:12023 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353149 SCANS=31610 119.048401 211.0 120.053703 11.0 134.040405 115.0 135.044907 195.0 145.027802 183.0 146.035706 89.0 146.059601 51.0 149.058105 204.0 150.061707 77.0 165.051102 148.0 175.034607 111.0 194.054596 29.0 195.054306 29.0 206.046799 45.0 211.135605 61.0 299.129608 109.0 300.142303 145.0 305.173309 73.0 306.1698 449.0 316.159912 93.0 316.174011 112.0 317.17041 215.0 329.223907 114.0 332.161987 172.0 333.207794 210.0 342.137909 523.0 343.147095 522.0 347.173096 49.0 347.191986 20.0 450.194611 111.0 452.206909 22.0 462.194794 68.0 462.220612 45.0 463.190186 68.0 463.210602 90.0 463.227814 169.0 467.235901 181.0 476.211395 91.0 477.234802 23.0 478.19989 23.0 492.217712 407.0 493.217285 999.0 613.249878 78.0 613.287415 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353150 PEPMASS=1039.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 876.4271 Da; putative annotation: N/A; putative formula: C53H64O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:5377 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353150 SCANS=31611 72.991699 41.0 73.028297 61.0 75.0075 141.0 78.957802 90.0 79.955902 55.0 83.012497 42.0 85.023499 21.0 85.028198 267.0 87.007599 86.0 87.0439 15.0 89.018097 17.0 89.023201 188.0 91.799599 81.0 92.927002 14.0 95.012604 81.0 96.9589 999.0 96.967903 104.0 99.007401 164.0 101.023102 232.0 103.039101 68.0 104.610497 19.0 104.616997 25.0 112.015099 26.0 113.0233 250.0 115.038803 51.0 119.033997 69.0 125.023201 16.0 127.039101 16.0 131.033905 111.0 139.002594 38.0 143.033997 150.0 145.049896 28.0 157.013596 47.0 161.023697 18.0 161.045105 33.0 163.059998 87.0 205.071106 126.0 243.681793 15.0 300.231415 15.0 408.515015 15.0 501.36441 20.0 615.388794 34.0 733.447021 16.0 861.049683 14.0 879.51062 17.0 918.665527 18.0 919.351074 14.0 923.491272 21.0 941.512817 513.0 942.508728 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353151 PEPMASS=206.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 13.0311 Da; putative annotation: N/A; putative formula: CH3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0115_2:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353151 SCANS=31612 57.033401 147.0 59.0126 377.0 61.987099 159.0 63.0541 47.0 67.017502 54.0 68.996902 63.0 70.028603 139.0 71.012604 729.0 72.0159 67.0 72.044296 112.0 72.991898 548.0 73.028297 136.0 75.0075 605.0 83.012703 240.0 85.028297 146.0 87.007599 246.0 89.023201 183.0 98.023598 563.0 99.007599 518.0 100.010902 56.0 100.986801 110.0 101.0233 130.0 102.054901 89.0 103.002602 58.0 104.1819 50.0 111.007599 371.0 112.986801 117.0 115.002502 999.0 115.889603 49.0 116.005898 99.0 116.034103 658.0 117.018097 125.0 119.996498 49.0 124.987 51.0 127.002502 56.0 129.018097 493.0 133.013107 75.0 142.997604 349.0 144.029099 81.0 145.013306 251.0 146.044907 820.0 154.997299 140.0 157.013107 53.0 160.791794 53.0 161.653503 53.0 162.906403 55.0 164.070999 80.0 174.039902 523.0 175.023804 72.0 185.0009 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353152 PEPMASS=505.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 314.1727 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353152 SCANS=31613 55.018101 16.0 57.033901 17.0 58.0051 27.0 59.0131 103.0 61.987499 21.0 63.5424 15.0 69.034401 21.0 71.013298 422.0 72.992599 34.0 73.029099 148.0 77.250099 15.0 83.013397 50.0 85.029198 211.0 87.008301 40.0 89.024101 87.0 90.745399 17.0 95.013901 29.0 97.6856 19.0 99.008499 88.0 101.0243 257.0 104.5923 17.0 113.0243 126.0 114.396698 17.0 116.928398 27.0 125.023903 37.0 129.769196 17.0 142.045197 22.0 143.243896 19.0 161.0457 37.0 177.677094 17.0 313.164703 107.0 361.1875 18.0 433.22229 20.0 445.207886 999.0 498.51889 19.0 505.360809 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353153 PEPMASS=234.859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 57.8187 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep2:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353153 SCANS=31614 57.033199 47.0 59.012501 116.0 69.032997 40.0 71.012398 156.0 72.991699 189.0 73.028099 127.0 75.007202 50.0 78.957497 44.0 80.963699 157.0 81.033096 28.0 83.012299 109.0 85.028198 162.0 87.007301 999.0 89.022797 53.0 95.012497 34.0 97.027901 43.0 99.007301 87.0 99.0438 44.0 100.039001 190.0 101.023102 161.0 101.042297 114.0 103.002296 44.0 109.028099 34.0 111.007599 122.0 111.0439 30.0 112.038902 39.0 113.023102 231.0 113.042503 48.0 115.002602 31.0 115.038597 37.0 117.018204 137.0 125.023399 48.0 129.018204 257.0 131.033997 36.0 141.018402 42.0 143.033997 67.0 155.034607 28.0 162.891998 50.0 166.924103 44.0 167.001907 62.0 177.039703 96.0 191.032593 35.0 205.090393 65.0 206.992996 35.0 234.916504 39.0 234.992599 43.0 235.025497 87.0 235.044098 69.0 235.081894 305.0 235.102097 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353154 PEPMASS=338.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 127.0076 Da; putative annotation: N/A; putative formula: CHN7O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353154 SCANS=31615 57.033501 174.0 59.012798 489.0 71.012901 452.0 72.992104 236.0 73.028397 286.0 80.964104 154.0 85.028397 405.0 87.007797 384.0 89.0233 149.0 95.049202 195.0 96.959099 159.0 97.028503 163.0 98.023804 185.0 99.007797 151.0 101.023399 462.0 109.028297 192.0 110.023499 210.0 112.039398 230.0 113.0233 268.0 121.064796 199.0 124.039299 234.0 126.055 169.0 135.080505 210.0 136.039398 160.0 138.055099 313.0 161.044907 150.0 161.096207 183.0 162.091599 228.0 163.0755 265.0 176.071106 157.0 189.092194 311.0 190.086899 189.0 193.071106 191.0 206.117798 277.0 207.102097 217.0 208.097305 177.0 210.169998 162.0 231.113907 151.0 232.097595 195.0 233.0811 153.0 249.124695 195.0 250.108093 236.0 251.091705 174.0 293.11499 297.0 294.098206 312.0 295.079407 302.0 337.056091 409.0 337.104095 999.0 338.086212 657.0 338.123108 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353155 PEPMASS=1447.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1268.664 Da; putative annotation: N/A; putative formula: C70H76N24O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_RG10_01_8396:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353155 SCANS=31616 71.014099 63.0 83.014297 56.0 87.008499 28.0 89.023499 77.0 95.013 205.0 99.044502 494.0 101.023804 206.0 113.023697 265.0 115.0401 144.0 118.777199 21.0 119.033302 69.0 124.015297 30.0 125.029999 40.0 127.0392 26.0 130.169006 21.0 131.033905 533.0 132.0513 24.0 139.003204 49.0 139.036407 22.0 142.026093 23.0 143.034607 556.0 145.050201 337.0 146.053101 22.0 149.047394 56.0 157.014099 52.0 161.047897 101.0 179.056107 22.0 191.056503 370.0 205.070099 744.0 233.065002 185.0 277.09549 27.0 295.106598 89.0 312.098785 27.0 319.064606 31.0 331.23291 24.0 337.112488 531.0 338.116913 65.0 429.264801 40.0 465.126587 22.0 521.390686 26.0 621.416687 51.0 667.429016 90.0 668.419922 34.0 669.442993 31.0 765.484497 30.0 1267.604248 31.0 1268.608521 22.0 1445.683105 37.0 1446.644775 26.0 1447.678467 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353156 PEPMASS=415.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 74.0883 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T4_Pre:scan:9876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353156 SCANS=31617 50.9641 128.0 53.840199 123.0 55.258202 113.0 59.013 265.0 61.0159 127.0 61.691399 137.0 69.238899 142.0 71.013199 436.0 71.251801 194.0 72.902 138.0 75.856903 127.0 77.055099 153.0 82.657997 135.0 85.028999 233.0 89.023903 238.0 90.554497 135.0 91.912903 198.0 94.466301 139.0 101.024101 287.0 109.029297 155.0 113.024399 325.0 125.024498 171.0 137.024597 172.0 161.024506 366.0 161.0457 518.0 163.003403 999.0 167.779907 176.0 169.863007 154.0 174.884293 134.0 177.055298 172.0 181.662903 147.0 188.590897 141.0 191.034897 218.0 191.071304 145.0 229.050507 241.0 235.310699 166.0 237.792404 174.0 278.462799 151.0 315.05191 658.0 317.100403 159.0 330.187805 167.0 337.033295 417.0 341.106201 159.0 354.771301 141.0 371.207794 186.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353157 PEPMASS=327.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m17:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353157 SCANS=31618 50.476002 60.0 53.554199 56.0 56.933399 53.0 59.008701 101.0 60.604599 54.0 61.747299 54.0 69.827202 532.0 78.954803 999.0 79.952797 105.0 80.961502 118.0 87.053596 86.0 89.0214 120.0 96.959602 81.0 96.968697 664.0 102.9478 337.0 105.392197 56.0 111.019096 80.0 124.006401 146.0 126.137497 55.0 127.049896 67.0 130.086304 90.0 140.010895 85.0 142.050201 63.0 142.261795 59.0 146.937698 247.0 146.961197 82.0 149.045807 329.0 157.134705 79.0 168.961502 78.0 172.990906 67.0 174.955002 128.0 190.053894 129.0 190.929001 78.0 198.124207 74.0 198.937302 60.0 214.048203 108.0 226.871307 112.0 229.610397 62.0 236.857697 74.0 252.978394 71.0 254.866699 235.0 259.022614 112.0 283.243805 299.0 327.232513 416.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353158 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 266.1312 Da; putative annotation: N/A; putative formula: C10H24N2O2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353158 SCANS=31619 54.5728 105.0 57.0336 146.0 59.012901 350.0 71.012802 246.0 71.2164 100.0 72.991997 262.0 73.028397 367.0 73.098396 102.0 75.007698 295.0 75.7659 103.0 81.033798 157.0 83.0495 111.0 85.028397 231.0 87.007797 221.0 95.049301 100.0 97.028198 192.0 99.007797 188.0 99.043999 140.0 111.008102 113.0 113.023399 101.0 115.590202 102.0 123.0439 160.0 125.023102 158.0 139.076096 109.0 175.076004 140.0 198.665695 96.0 218.438293 999.0 218.463806 226.0 230.148499 106.0 267.136597 99.0 283.135498 139.0 297.112091 168.0 303.151489 224.0 313.816589 114.0 319.748688 99.0 386.609589 116.0 397.167999 121.0 473.181396 118.0 491.164612 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353159 PEPMASS=299.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 111.2145 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088217:01002-180-4:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353159 SCANS=31620 59.013302 17.0 83.050003 10.0 99.081398 18.0 111.044701 20.0 125.097099 73.0 127.040001 47.0 143.951797 18.0 164.926804 22.0 171.102295 77.0 175.941498 28.0 187.941605 112.0 193.159698 32.0 197.003006 33.0 200.105392 15.0 209.154694 22.0 211.169601 21.0 219.137405 16.0 237.149506 65.0 238.152695 19.0 253.015503 35.0 255.031998 185.0 255.055603 73.0 255.159897 999.0 256.035889 23.0 256.1633 155.0 281.139099 46.0 297.131714 22.0 298.133514 20.0 298.993896 10.0 299.023804 19.0 299.148193 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353160 PEPMASS=407.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 258.1114 Da; putative annotation: N/A; putative formula: C13H22OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D001d0:scan:217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353160 SCANS=31621 58.004601 78.0 59.012402 356.0 71.012398 155.0 73.028198 155.0 74.337502 81.0 83.012703 206.0 89.023003 97.0 95.085197 118.0 96.9589 137.0 99.0075 158.0 101.023003 270.0 107.189201 83.0 115.039001 168.0 128.0336 101.0 131.033997 171.0 139.075699 261.0 151.075607 999.0 171.927597 81.0 176.256302 84.0 183.065796 232.0 213.076797 91.0 245.794907 100.0 251.739304 104.0 377.145691 145.0 407.157501 374.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353161 PEPMASS=573.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 232.1642 Da; putative annotation: N/A; putative formula: C8H20N6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-CQ-2-Neg-5-uL_01_5822:scan:3789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353161 SCANS=31622 97.029503 300.0 99.044701 534.0 99.2201 92.0 101.024803 964.0 101.093498 75.0 115.004898 132.0 115.041397 182.0 119.033401 225.0 125.023399 162.0 143.036697 132.0 161.045105 335.0 161.526703 70.0 179.0569 125.0 180.058701 110.0 193.035202 155.0 193.053894 107.0 193.557404 87.0 221.067596 222.0 226.974701 145.0 263.075592 110.0 300.988586 72.0 314.839386 80.0 341.113403 87.0 341.226105 135.0 347.01001 100.0 391.297485 92.0 393.313293 87.0 399.167603 105.0 408.252991 115.0 410.368408 80.0 418.687897 227.0 420.209595 999.0 420.706207 412.0 420.901215 92.0 421.020599 115.0 421.440399 80.0 421.490509 70.0 455.201508 85.0 455.317108 664.0 456.312805 195.0 457.315094 90.0 466.034912 80.0 481.864594 130.0 490.320801 80.0 495.071198 80.0 500.226593 172.0 509.175903 137.0 552.242676 150.0 572.745422 292.0 573.256226 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353162 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 70.042 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_C1:scan:91 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353162 SCANS=31623 55.018398 25.0 59.013302 567.0 67.018402 65.0 69.034203 24.0 71.013397 102.0 72.992699 858.0 73.029099 51.0 75.0084 94.0 78.958702 50.0 80.980698 31.0 83.013496 579.0 83.050102 37.0 85.029198 714.0 87.044899 81.0 89.024597 34.0 95.013603 97.0 96.970001 33.0 96.993103 61.0 97.029701 32.0 99.008698 162.0 99.045303 43.0 101.024696 29.0 103.040398 40.0 111.008904 999.0 111.045197 85.0 112.016701 47.0 113.024498 55.0 113.060799 69.0 115.040703 31.0 125.061302 36.0 127.0765 58.0 129.055893 420.0 131.071503 252.0 139.003799 98.0 143.072205 34.0 145.051407 30.0 154.998596 46.0 157.014404 155.0 157.050598 388.0 157.087997 31.0 159.029999 157.0 173.0457 217.0 183.029907 192.0 189.078201 37.0 199.024994 155.0 201.040695 365.0 201.076508 51.0 217.0354 62.0 245.068298 33.0 263.114105 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353163 PEPMASS=767.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 592.5065 Da; putative annotation: N/A; putative formula: C37H68O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:9015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353163 SCANS=31624 59.0135 81.0 59.013901 73.0 67.147102 89.0 67.147598 123.0 67.148201 98.0 71.013496 104.0 71.014099 94.0 75.007103 84.0 75.007698 172.0 75.008301 266.0 75.008904 271.0 75.009499 175.0 75.010201 84.0 85.027802 102.0 85.028603 181.0 85.029297 244.0 85.030098 198.0 85.0308 116.0 99.007698 103.0 99.008598 145.0 99.009598 124.0 113.021103 121.0 113.022301 292.0 113.023399 479.0 113.024597 561.0 113.025703 400.0 113.026802 217.0 175.023895 92.0 175.026093 84.0 249.060593 91.0 249.064301 86.0 255.222 189.0 255.2258 493.0 255.229706 823.0 255.233597 999.0 255.237396 732.0 255.241302 408.0 255.245102 120.0 256.233398 93.0 256.237305 101.0 279.219696 91.0 279.224091 262.0 279.228485 444.0 279.23291 569.0 279.237396 436.0 279.241791 253.0 279.246185 81.0 505.303894 77.0 767.526672 93.0 767.546875 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353164 PEPMASS=509.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.2767 Da; putative annotation: N/A; putative formula: C19H38O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:5259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353164 SCANS=31625 83.013298 31.0 85.029099 119.0 87.008499 19.0 89.024101 246.0 99.008698 22.0 101.018097 28.0 101.024399 546.0 112.985703 29.0 113.024498 160.0 119.035202 106.0 128.404007 12.0 135.775497 15.0 143.035004 59.0 159.029602 24.0 161.046005 93.0 167.034897 34.0 175.200607 17.0 179.056198 60.0 218.988693 19.0 252.989304 23.0 266.987915 18.0 276.990601 17.0 290.987488 18.0 296.996613 28.0 301.276215 28.0 304.984985 26.0 305.019409 19.0 318.980499 27.0 324.956085 17.0 324.992401 99.0 336.86319 16.0 344.995911 90.0 365.003815 88.0 385.010803 19.0 404.976288 33.0 408.992493 18.0 428.988007 33.0 463.328094 999.0 490.6745 19.0 497.262299 17.0 509.005615 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353165 PEPMASS=341.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353165 SCANS=31626 55.018501 143.0 57.034199 197.0 59.0135 999.0 71.013496 308.0 71.050201 68.0 72.992798 209.0 73.029198 147.0 75.008797 59.0 79.9571 66.0 80.964996 109.0 83.013603 156.0 83.049698 101.0 85.028999 92.0 87.008598 196.0 87.0448 104.0 89.0242 206.0 95.050003 88.0 96.959801 904.0 97.029198 93.0 97.065697 63.0 99.0084 68.0 99.044899 162.0 100.016296 88.0 101.024597 55.0 109.065598 95.0 111.044899 105.0 113.024002 86.0 115.039703 258.0 117.055298 393.0 121.065598 69.0 123.044998 83.0 123.081001 109.0 125.024101 61.0 125.060799 84.0 135.081497 78.0 137.061005 82.0 137.097198 62.0 139.076706 77.0 149.097198 169.0 151.076599 61.0 153.055801 64.0 153.091995 57.0 165.092407 65.0 167.071701 60.0 175.113098 132.0 177.091797 62.0 193.086197 54.0 193.122894 121.0 225.007507 113.0 237.1129 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353166 PEPMASS=471.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 310.1419 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353166 SCANS=31627 55.017899 221.0 59.012901 500.0 69.033699 187.0 71.012901 453.0 72.992203 638.0 73.028397 969.0 75.007599 343.0 81.033501 182.0 83.012901 264.0 83.0494 215.0 85.028297 346.0 87.007599 345.0 87.0439 235.0 95.013199 182.0 95.0494 276.0 97.028503 354.0 99.008003 231.0 99.044296 273.0 101.023598 344.0 107.049301 167.0 109.028397 204.0 109.065498 189.0 111.007401 233.0 111.044197 289.0 113.060204 163.0 115.039101 298.0 123.044502 243.0 125.023399 163.0 135.044601 238.0 139.039093 257.0 143.034805 169.0 149.060898 222.0 151.039398 222.0 151.0755 357.0 153.054703 213.0 163.075897 175.0 165.091904 180.0 167.070404 201.0 175.076508 195.0 177.091705 213.0 181.052002 180.0 191.070602 156.0 218.996201 500.0 219.023102 999.0 275.13089 190.0 303.152588 218.0 316.937012 172.0 319.11969 188.0 342.874207 163.0 471.188599 642.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353167 PEPMASS=444.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYL GLYCOL"" (delta mass: 275.1611 Da; putative annotation: N/A; putative formula: C11H17N9)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P29_NEG:scan:4663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353167 SCANS=31628 59.0126 79.0 70.799698 45.0 70.803101 58.0 71.012497 110.0 72.991798 277.0 74.0233 48.0 75.0075 126.0 83.048698 48.0 87.007599 68.0 99.007797 45.0 109.028 68.0 111.007301 49.0 114.018402 53.0 135.043701 49.0 137.022903 76.0 151.037704 63.0 189.127594 47.0 203.143402 65.0 204.147003 48.0 218.1306 73.0 219.134399 116.0 233.154404 76.0 234.157898 134.0 260.1716 51.0 308.140289 46.0 314.184387 127.0 322.115814 50.0 323.161407 143.0 326.183014 92.0 337.180603 49.0 338.184387 348.0 350.145599 45.0 352.199402 114.0 356.195404 94.0 362.184509 45.0 365.171387 76.0 366.180511 64.0 368.189209 100.0 370.209503 186.0 371.184814 73.0 372.18811 242.0 380.194885 672.0 382.210693 47.0 384.188995 154.0 386.195007 191.0 396.191101 130.0 398.205505 726.0 408.190002 139.0 426.200897 935.0 444.2099 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353168 PEPMASS=411.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Acetylmorphine (delta mass: 85.2087 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-01:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353168 SCANS=31629 51.311699 122.0 51.459999 120.0 59.0131 510.0 62.280399 122.0 73.028999 524.0 73.885201 112.0 74.462898 105.0 79.460503 113.0 84.199699 118.0 87.424599 122.0 91.963699 128.0 96.541397 120.0 97.717903 145.0 109.260101 119.0 116.421997 125.0 137.406097 131.0 140.067703 119.0 145.602203 125.0 150.156693 127.0 152.458893 129.0 268.466797 156.0 323.332306 262.0 337.311798 224.0 351.327698 422.0 352.331909 154.0 369.338104 999.0 370.340607 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353169 PEPMASS=301.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 168.1518 Da; putative annotation: N/A; putative formula: C11H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353169 SCANS=31630 57.034302 31.0 58.0056 17.0 59.013699 203.0 71.013901 92.0 71.050201 50.0 72.993202 20.0 73.029404 34.0 79.957497 66.0 80.965202 37.0 81.684196 17.0 83.050301 27.0 96.959999 29.0 99.081596 27.0 103.4188 17.0 111.081596 32.0 113.097298 44.0 127.113503 28.0 129.055801 39.0 129.092407 46.0 137.097702 17.0 139.113602 21.0 141.0923 36.0 143.108795 36.0 157.123505 23.0 159.1035 55.0 171.1035 20.0 175.149307 17.0 185.154404 107.0 193.160507 21.0 195.175507 999.0 197.155106 38.0 211.1707 28.0 213.185501 113.0 221.156006 38.0 221.191895 25.0 223.134201 177.0 229.126801 27.0 239.144806 39.0 239.166595 197.0 239.201706 79.0 241.1819 38.0 255.197296 41.0 257.154602 300.0 257.214996 39.0 283.155701 819.0 283.192688 101.0 301.112915 344.0 301.14801 479.0 301.177399 79.0 301.204498 777.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353170 PEPMASS=768.631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 589.5752 Da; putative annotation: N/A; putative formula: C35H71N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6275 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353170 SCANS=31631 85.028297 78.0 87.007896 70.0 89.023399 999.0 95.012703 69.0 101.016296 62.0 101.023399 846.0 101.0308 29.0 113.023399 381.0 119.033997 201.0 131.033401 37.0 140.010696 60.0 143.033203 60.0 149.044495 40.0 159.794693 39.0 161.0448 82.0 218.573196 43.0 237.220596 41.0 305.023712 51.0 305.057709 87.0 309.279602 112.0 319.263092 218.0 320.267303 288.0 321.270111 144.0 325.308014 56.0 333.279297 506.0 334.283203 429.0 335.286804 260.0 347.295197 154.0 350.341705 96.0 404.123505 49.0 440.993408 42.0 606.577881 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353171 PEPMASS=464.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 285.1316 Da; putative annotation: N/A; putative formula: C14H24NOPS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353171 SCANS=31632 71.017303 44.0 88.038101 39.0 128.032104 47.0 128.039795 24.0 129.104904 36.0 132.029404 151.0 142.046707 87.0 146.044907 70.0 155.084305 65.0 165.035004 13.0 171.113602 41.0 173.0923 14.0 184.108902 43.0 186.123001 193.0 187.107895 14.0 193.065704 73.0 213.083603 46.0 213.098907 61.0 231.105606 96.0 239.102997 32.0 240.135696 16.0 245.112198 90.0 258.13501 84.0 265.09491 51.0 266.066711 51.0 276.143188 17.0 284.126007 35.0 302.140808 146.0 310.120697 74.0 320.135986 75.0 344.141296 350.0 356.144501 40.0 374.154785 243.0 384.085999 21.0 404.165009 84.0 420.179108 86.0 446.16629 299.0 446.214203 66.0 464.085999 45.0 464.105713 203.0 464.132904 237.0 464.186707 999.0 464.216797 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353172 PEPMASS=283.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 90.0836 Da; putative annotation: N/A; putative formula: C8H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1712_Ld1s_spleen_P80_1_20200815104158:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353172 SCANS=31633 53.5215 70.0 55.727501 81.0 56.428001 81.0 56.780701 72.0 57.029598 174.0 58.332298 82.0 59.008701 339.0 66.900597 76.0 67.013397 119.0 67.122101 76.0 69.695999 329.0 69.700203 195.0 69.747299 99.0 71.0084 256.0 73.0243 145.0 75.003998 273.0 75.092201 78.0 83.046303 479.0 85.0261 321.0 87.006104 136.0 96.536499 170.0 96.542 128.0 99.007797 267.0 107.049202 999.0 113.023399 586.0 137.096497 149.0 146.575897 89.0 159.080795 100.0 175.023102 92.0 177.090897 156.0 241.906403 91.0 283.006012 230.0 283.082489 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353173 PEPMASS=471.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 302.0096 Da; putative annotation: N/A; putative formula: C11H10O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3509 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353173 SCANS=31634 76.371101 50.0 96.959198 144.0 104.239098 47.0 104.424599 56.0 108.020599 193.0 110.312798 49.0 114.790298 54.0 123.044098 999.0 136.015793 119.0 151.038696 192.0 173.538895 827.0 173.558899 102.0 195.028595 364.0 223.248199 53.0 314.737915 55.0 471.056885 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353174 PEPMASS=564.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 89.0107 Da; putative annotation: N/A; putative formula: C2H3NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B2:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353174 SCANS=31635 53.9473 155.0 59.0131 543.0 64.170502 142.0 71.013199 616.0 71.716202 163.0 79.5037 144.0 80.944099 156.0 81.9161 161.0 89.024002 469.0 91.921097 177.0 97.577202 169.0 100.585701 162.0 101.0243 417.0 106.014397 171.0 156.129196 227.0 238.545197 177.0 345.132996 233.0 359.149506 999.0 425.858887 225.0 521.200317 740.0 528.821228 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353175 PEPMASS=418.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 225.1569 Da; putative annotation: N/A; putative formula: C6H15N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:4_Schmitt_Kopplin_C_Neg_MS2_1_28_07_2021:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353175 SCANS=31636 59.013699 143.0 71.012497 100.0 71.013397 100.0 73.029297 100.0 75.007202 100.0 75.008904 143.0 85.027397 143.0 85.028297 143.0 85.031097 100.0 89.022301 100.0 89.0233 100.0 113.024399 243.0 131.032898 100.0 131.035202 100.0 133.010803 100.0 157.013107 100.0 157.419907 43.0 161.146896 43.0 167.949097 43.0 172.069595 43.0 175.0215 43.0 175.025604 100.0 193.030807 143.0 193.033707 100.0 193.036499 186.0 235.042999 100.0 330.17691 100.0 351.052185 243.0 351.057892 385.0 351.06369 186.0 351.067505 143.0 351.088501 100.0 353.248505 100.0 355.259399 100.0 355.263214 243.0 355.269012 143.0 355.274811 100.0 387.178406 100.0 387.190491 143.0 387.194489 100.0 396.197388 100.0 396.201508 100.0 418.178192 100.0 418.186615 428.0 418.190704 999.0 418.199097 614.0 418.211609 100.0 418.683289 100.0 418.6875 143.0 418.689606 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353176 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 66.0586 Da; putative annotation: N/A; putative formula: C4H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_C_Nov_m5:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353176 SCANS=31637 59.008701 73.0 68.990303 43.0 71.008698 50.0 71.152901 63.0 78.954803 673.0 79.952904 224.0 80.961197 102.0 82.025902 82.0 84.041901 56.0 87.005898 999.0 88.037903 54.0 89.021896 68.0 96.007698 83.0 96.959198 56.0 96.968903 183.0 98.023697 76.0 98.060204 76.0 102.055099 263.0 109.015999 64.0 113.035004 84.0 114.054604 54.0 121.706802 61.0 124.006401 207.0 127.228401 36.0 128.034698 412.0 129.102905 62.0 130.086807 306.0 132.029907 43.0 146.045197 210.0 147.093994 42.0 165.101898 53.0 166.0867 173.0 169.0961 50.0 170.045502 105.0 174.955307 89.0 197.129105 76.0 210.076904 46.0 213.310806 47.0 214.020203 62.0 214.046295 52.0 215.139404 53.0 227.1035 88.0 241.119598 211.0 308.097198 50.0 338.135712 106.0 339.1203 283.0 355.1633 103.0 356.147308 457.0 357.149292 53.0 374.159393 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353177 PEPMASS=373.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 196.11 Da; putative annotation: N/A; putative formula: C11H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353177 SCANS=31638 57.033501 51.0 59.013 48.0 72.991798 57.0 73.028503 178.0 78.958099 121.0 79.956398 204.0 80.964104 269.0 85.028503 182.0 87.007797 626.0 87.043999 52.0 95.049301 46.0 99.007797 59.0 101.023201 56.0 109.065002 89.0 121.065002 51.0 125.059799 264.0 127.0756 46.0 129.018402 93.0 135.080795 56.0 139.039505 59.0 149.096405 76.0 151.112503 45.0 153.054993 62.0 165.092194 50.0 165.128006 379.0 177.091995 54.0 177.128098 92.0 179.106796 46.0 191.1436 96.0 193.121902 48.0 195.102097 51.0 207.139297 227.0 209.118301 63.0 209.1548 164.0 218.912399 79.0 218.938293 161.0 221.118301 70.0 235.134705 84.0 253.144806 314.0 285.114685 62.0 285.172089 523.0 293.139191 57.0 297.136902 56.0 329.104797 48.0 329.147888 89.0 329.164215 111.0 341.123413 51.0 373.051697 50.0 373.0979 135.0 373.151093 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353178 PEPMASS=821.668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 642.6117 Da; putative annotation: N/A; putative formula: C47H78) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:6195 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353178 SCANS=31639 77.928802 42.0 85.028603 58.0 87.007698 57.0 89.023499 797.0 94.633003 44.0 101.023399 821.0 102.026802 85.0 113.023598 418.0 119.0336 134.0 143.033493 95.0 149.0168 48.0 161.045303 58.0 170.2061 45.0 236.063095 46.0 266.971008 48.0 281.247986 73.0 283.264404 82.0 305.0289 112.0 309.279388 999.0 359.295593 232.0 400.736908 54.0 659.607178 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353179 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 81.0367 Da; putative annotation: N/A; putative formula: C3H3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S1_W1:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353179 SCANS=31640 59.0149 208.0 60.017101 93.0 70.028297 50.0 82.066299 27.0 84.046997 83.0 85.0271 111.0 91.056801 172.0 98.032204 119.0 112.040901 366.0 116.056198 97.0 117.071098 33.0 118.064301 131.0 125.0494 185.0 144.082703 72.0 147.064804 346.0 152.052399 111.0 156.102097 694.0 169.060699 625.0 170.065704 999.0 188.113403 206.0 198.092606 190.0 200.100204 340.0 216.102097 353.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353180 PEPMASS=387.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 46.1771 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002428:MS2_neg_Doentes:scan:3737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353180 SCANS=31641 50.4039 27.0 55.1493 27.0 59.013302 139.0 71.013603 255.0 75.008301 64.0 82.439003 38.0 89.023804 221.0 101.023903 72.0 102.055801 999.0 111.990097 36.0 112.985603 44.0 116.213501 33.0 145.535095 36.0 154.606094 40.0 160.809097 40.0 243.326599 36.0 283.274902 47.0 341.107086 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353181 PEPMASS=899.653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.5969 Da; putative annotation: N/A; putative formula: C48H81O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SFG-WM_n:scan:6644 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353181 SCANS=31642 89.023499 999.0 95.876404 51.0 101.023399 785.0 113.0233 337.0 119.033997 387.0 143.033905 82.0 161.0448 69.0 212.440308 354.0 212.464996 119.0 226.680099 61.0 239.238205 78.0 280.262909 94.0 305.055115 89.0 363.364899 85.0 434.403687 62.0 435.405304 91.0 672.629272 64.0 673.632874 417.0 691.640198 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353182 PEPMASS=557.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 382.2358 Da; putative annotation: N/A; putative formula: C21H34O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-4c-SA3-CC:scan:7381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353182 SCANS=31643 55.352402 97.0 56.0411 124.0 59.012402 129.0 67.709801 131.0 71.012199 296.0 75.007103 699.0 75.481697 126.0 85.028099 640.0 87.007103 200.0 89.022797 150.0 92.107597 259.0 101.022697 229.0 104.622299 123.0 111.007103 177.0 113.023201 892.0 138.989899 162.0 149.794907 146.0 173.044403 138.0 175.024399 169.0 237.889404 126.0 544.795227 151.0 557.258911 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353183 PEPMASS=298.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 133.9526 Da; putative annotation: N/A; putative formula: H-2N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_MBQ:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353183 SCANS=31644 67.3368 97.0 69.308098 113.0 83.049103 225.0 83.960297 109.0 89.917397 106.0 92.994797 523.0 142.821396 111.0 146.986298 575.0 165.031494 125.0 166.991302 103.0 168.988907 281.0 182.986496 243.0 190.990707 116.0 192.988998 505.0 204.989197 485.0 208.983505 999.0 210.998795 155.0 218.986496 283.0 222.826996 260.0 228.989304 226.0 232.984299 718.0 238.992706 413.0 254.987106 172.0 259.00119 225.0 278.984985 893.0 292.231506 112.0 298.977814 722.0 299.151794 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353184 PEPMASS=521.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 328.0936 Da; putative annotation: N/A; putative formula: C12H17N4O5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353184 SCANS=31645 59.012501 238.0 61.9869 136.0 71.012497 337.0 72.991699 89.0 73.027901 79.0 83.012299 60.0 85.027901 168.0 87.007301 196.0 88.986504 144.0 89.023003 738.0 95.0121 83.0 99.007103 100.0 101.0233 230.0 109.028198 333.0 113.023003 344.0 121.027901 199.0 123.043999 98.0 127.038696 73.0 135.044006 508.0 145.0289 59.0 150.030807 457.0 151.038895 717.0 153.054794 243.0 161.023895 68.0 163.039398 61.0 177.054993 64.0 179.034103 161.0 181.587296 57.0 182.021301 127.0 187.040604 71.0 193.049301 163.0 197.044601 999.0 197.060898 91.0 211.060806 62.0 215.071396 68.0 239.054703 451.0 253.070206 61.0 255.065903 123.0 271.064087 84.0 271.097992 134.0 273.11319 61.0 297.077209 104.0 299.076691 88.0 327.087006 66.0 328.144501 56.0 329.103088 106.0 344.314789 56.0 359.136597 121.0 401.107513 73.0 521.186829 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353185 PEPMASS=170.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 60.059 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC08_Hilic_neg:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353185 SCANS=31646 60.0182 82.0 61.989498 234.0 65.007599 34.0 65.014397 266.0 66.002403 104.0 68.010399 35.0 69.008301 79.0 70.026604 18.0 71.011101 90.0 74.0252 146.0 80.016403 19.0 81.045799 57.0 82.037697 154.0 83.007202 78.0 83.022697 174.0 85.006302 59.0 86.025597 20.0 96.041603 146.0 97.041801 42.0 98.026299 84.0 99.022102 106.0 110.0261 89.0 112.011497 90.0 113.025002 113.0 116.020203 160.0 124.076797 604.0 126.0896 999.0 143.019608 38.0 143.037399 305.0 144.019302 102.0 152.072601 79.0 155.026901 26.0 170.085907 305.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353186 PEPMASS=257.819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Chloro-9H-carbazole (delta mass: 57.7918 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:SF_12C_WT1_NEG:scan:3468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353186 SCANS=31647 72.008797 17.0 181.006104 35.0 183.003204 23.0 198.032806 103.0 200.029602 95.0 219.845398 465.0 221.842407 999.0 239.9888 21.0 257.819305 56.0 257.987915 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353187 PEPMASS=234.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 76.0008 Da; putative annotation: N/A; putative formula: C2H6O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_27NEG:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353187 SCANS=31648 51.901901 39.0 53.960098 41.0 60.125 36.0 63.534199 40.0 92.956802 39.0 99.945801 273.0 100.004204 376.0 101.9412 209.0 102.709198 38.0 105.022301 240.0 106.029701 69.0 109.016899 48.0 109.451202 35.0 123.028198 61.0 123.032799 955.0 124.040398 80.0 138.017593 380.0 139.996399 56.0 143.227097 39.0 143.935501 166.0 145.930801 83.0 146.022507 190.0 159.492599 38.0 164.033096 50.0 172.001602 177.0 190.003403 72.0 190.012695 999.0 227.172806 37.0 234.003098 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353188 PEPMASS=322.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 129.0593 Da; putative annotation: N/A; putative formula: C9H7N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_4:scan:6921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353188 SCANS=31649 57.033199 45.0 59.012402 408.0 67.422699 39.0 71.012398 292.0 72.9916 236.0 74.023201 999.0 75.007301 396.0 78.957901 71.0 85.027802 263.0 87.007301 195.0 95.012398 101.0 96.958199 211.0 96.968399 56.0 99.007103 146.0 100.903 52.0 113.022797 593.0 113.139397 48.0 113.909302 73.0 115.002701 66.0 116.970596 70.0 117.017601 79.0 124.0056 60.0 141.014893 69.0 172.095993 913.0 175.023102 184.0 181.8965 58.0 202.1064 523.0 202.189194 48.0 222.953003 61.0 240.087204 232.0 240.122696 814.0 243.878998 137.0 254.100494 61.0 261.888794 308.0 279.898285 53.0 285.740204 52.0 303.843811 130.0 322.00119 87.0 322.095001 931.0 322.129608 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353189 PEPMASS=234.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 42.9881 Da; putative annotation: N/A; putative formula: CHNO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_15-02:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353189 SCANS=31650 57.033699 142.0 59.0131 203.0 71.0131 237.0 72.992401 160.0 73.028801 212.0 75.008202 154.0 78.958397 203.0 80.9646 364.0 83.013199 189.0 83.049599 97.0 85.028999 192.0 87.008202 481.0 87.044601 92.0 89.023903 141.0 96.959801 248.0 96.969299 999.0 97.029198 142.0 99.008598 77.0 99.044998 180.0 101.024101 205.0 104.035103 177.0 105.019302 99.0 111.008797 112.0 111.044899 81.0 113.0243 206.0 114.056 76.0 115.003601 246.0 115.040001 182.0 118.980904 82.0 126.055901 196.0 127.003601 461.0 127.076302 101.0 128.035294 88.0 129.019394 114.0 138.019501 278.0 143.034805 79.0 145.014206 78.0 145.050705 122.0 145.086899 282.0 148.040405 100.0 155.034897 82.0 173.0457 92.0 189.004501 131.0 190.087708 97.0 192.077805 145.0 217.108307 129.0 233.067093 192.0 233.1035 145.0 234.044495 185.0 234.098602 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353190 PEPMASS=717.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCOSE (delta mass: 538.3899 Da; putative annotation: N/A; putative formula: C30H55N2O4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4397 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353190 SCANS=31651 55.172798 59.0 58.402199 70.0 59.012798 307.0 60.3512 54.0 61.743999 59.0 62.408199 67.0 65.855103 55.0 71.012802 519.0 73.028397 81.0 74.468903 71.0 75.007698 165.0 75.022102 60.0 82.513603 78.0 83.109497 60.0 85.028503 402.0 87.007797 174.0 87.789398 65.0 89.023499 125.0 89.632797 67.0 99.007698 80.0 101.702904 68.0 103.069504 92.0 110.741699 71.0 113.023499 601.0 160.981995 60.0 161.045395 66.0 172.954193 62.0 173.657104 61.0 197.117905 999.0 198.121399 145.0 199.133606 400.0 200.634201 57.0 200.757797 59.0 210.707504 61.0 251.300903 59.0 253.092896 120.0 255.233002 706.0 272.771393 57.0 284.999512 58.0 303.504486 196.0 319.065186 63.0 405.420197 63.0 426.858093 62.0 428.076904 76.0 704.663086 72.0 716.496399 238.0 717.496582 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353191 PEPMASS=439.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 276.1728 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ163_neg_1:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353191 SCANS=31652 50.686199 106.0 54.2869 108.0 57.0336 316.0 57.206699 117.0 59.012798 913.0 71.012802 158.0 71.0494 130.0 72.992104 406.0 73.028397 344.0 78.918098 191.0 79.956299 142.0 80.964104 126.0 83.049103 187.0 85.028801 238.0 87.0075 303.0 95.0495 121.0 96.959396 329.0 97.0289 118.0 97.064697 122.0 99.044098 180.0 101.059502 148.0 109.064796 146.0 111.044197 175.0 113.023499 241.0 121.064499 152.0 125.059196 165.0 126.903999 605.0 137.060394 151.0 137.096497 177.0 157.703293 133.0 163.112 192.0 175.113907 129.0 189.128204 123.0 218.529602 999.0 218.555206 141.0 275.16571 114.0 289.181488 138.0 303.159088 174.0 333.169403 146.0 339.272614 131.0 377.199188 174.0 395.208588 282.0 403.176788 273.0 421.188385 170.0 427.55661 132.0 439.138489 546.0 439.2052 709.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353192 PEPMASS=859.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.0955 Da; putative annotation: N/A; putative formula: C39H20O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:6615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353192 SCANS=31653 89.023697 999.0 93.274101 65.0 101.023697 748.0 103.728203 75.0 113.023697 412.0 114.841599 49.0 119.034203 211.0 128.630905 60.0 143.034103 85.0 154.749695 66.0 161.045197 101.0 179.057205 71.0 225.861603 50.0 261.774689 65.0 280.264709 163.0 305.016388 88.0 305.058411 256.0 323.333588 87.0 382.573792 51.0 394.367889 68.0 456.199402 56.0 606.636414 63.0 632.602783 419.0 633.601196 156.0 650.614319 63.0 715.713074 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353193 PEPMASS=857.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 516.3262 Da; putative annotation: N/A; putative formula: C33H45N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_GE4_01_8329:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353193 SCANS=31654 71.017097 126.0 89.024597 214.0 117.013702 100.0 119.035301 484.0 129.027695 100.0 141.016205 91.0 143.025604 64.0 161.043701 300.0 171.9319 72.0 179.057007 999.0 188.116592 127.0 193.045197 68.0 209.056 73.0 236.094299 39.0 248.169205 22.0 258.132904 78.0 263.104797 43.0 304.150208 68.0 323.094299 74.0 338.872192 46.0 340.848602 23.0 367.206909 28.0 380.175812 30.0 383.059998 108.0 393.100494 76.0 399.050903 67.0 411.166687 68.0 417.591797 47.0 421.318298 46.0 454.222687 44.0 458.257812 37.0 491.099915 36.0 548.339722 45.0 571.100281 42.0 629.381592 35.0 631.38147 311.0 632.35553 21.0 649.407288 44.0 674.010925 30.0 682.217224 60.0 722.408813 62.0 732.201782 47.0 810.216675 42.0 810.475586 53.0 811.447876 989.0 811.532471 83.0 812.464478 288.0 812.555725 45.0 855.39502 22.0 857.45343 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353194 PEPMASS=673.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 180.0403 Da; putative annotation: N/A; putative formula: C5H14N2O-1P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090708:S3_T0-52_NEG:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353194 SCANS=31655 213.198395 14.0 245.428802 12.0 276.213593 11.0 331.121399 31.0 331.154388 999.0 341.086792 251.0 387.835907 14.0 442.398987 13.0 449.595612 12.0 475.196289 95.0 491.193115 25.0 493.201904 14.0 495.163788 109.0 511.374115 17.0 523.457825 13.0 532.19397 12.0 590.681702 14.0 595.190918 39.0 607.196777 132.0 613.207825 25.0 614.939514 12.0 625.213379 176.0 637.212585 21.0 643.213684 125.0 655.214783 126.0 672.245178 21.0 673.245422 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353195 PEPMASS=977.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 312.2315 Da; putative annotation: N/A; putative formula: C19H28N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-1_neg:scan:8951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353195 SCANS=31656 179.055496 18.0 329.232788 76.0 653.320618 41.0 653.34137 42.0 695.352417 106.0 737.367615 25.0 755.366089 44.0 815.397522 109.0 815.428284 29.0 857.350586 16.0 857.407776 190.0 892.421997 13.0 899.416382 38.0 917.437195 105.0 931.353271 33.0 977.287903 25.0 977.443481 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353196 PEPMASS=623.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 430.2785 Da; putative annotation: N/A; putative formula: C22H43N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC105:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353196 SCANS=31657 53.013199 22.0 58.625198 22.0 58.894001 27.0 59.012199 113.0 60.608002 23.0 62.962502 177.0 69.991302 27.0 71.012299 65.0 72.991501 514.0 83.295898 27.0 85.027901 120.0 91.903999 40.0 92.926598 47.0 95.012604 26.0 103.002197 32.0 112.9841 128.0 113.023102 338.0 115.919296 113.0 129.054306 53.0 158.974594 37.0 160.841705 29.0 175.023499 112.0 177.127396 480.0 242.2883 26.0 261.483887 27.0 269.134888 613.0 270.13681 34.0 353.161011 999.0 354.164795 67.0 354.618591 29.0 384.769012 30.0 428.679993 39.0 555.362915 32.0 587.434082 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353197 PEPMASS=357.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 28.9796 Da; putative annotation: N/A; putative formula: NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_137:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353197 SCANS=31658 50.088699 149.0 50.0909 162.0 53.257599 135.0 55.1805 132.0 59.014 274.0 64.197899 127.0 64.5065 119.0 77.645897 188.0 85.028397 458.0 95.010803 167.0 109.029503 171.0 113.024803 366.0 122.8209 170.0 152.015503 571.0 153.021698 250.0 178.265701 162.0 181.050201 999.0 185.919693 140.0 252.084595 176.0 328.103912 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353198 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 27.0109 Da; putative annotation: N/A; putative formula: CHN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-rf:scan:3409 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353198 SCANS=31659 57.031601 65.0 59.007702 131.0 61.9818 65.0 62.984901 65.0 65.036903 56.0 72.004303 196.0 73.022697 65.0 74.022903 65.0 78.913597 56.0 81.027496 56.0 83.015602 56.0 89.025002 56.0 92.048401 65.0 94.015198 56.0 95.018097 56.0 97.066101 56.0 98.019699 56.0 100.0364 433.0 102.042397 56.0 109.023499 65.0 113.015602 65.0 116.043098 999.0 123.033798 65.0 142.060806 452.0 143.074402 65.0 144.071304 65.0 150.004898 56.0 153.051407 65.0 155.062698 131.0 156.084702 131.0 156.290207 56.0 156.589005 56.0 157.072998 65.0 157.889603 65.0 158.096298 131.0 158.440994 56.0 166.063095 65.0 168.083099 131.0 169.019104 56.0 170.860306 56.0 181.081299 56.0 183.083893 65.0 184.081696 56.0 184.549194 56.0 185.105194 262.0 187.710907 56.0 201.030701 56.0 209.045807 56.0 211.123596 65.0 229.014297 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353199 PEPMASS=307.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 130.0432 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0261_1:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353199 SCANS=31660 59.012501 16.0 61.987 14.0 71.012497 49.0 72.991798 65.0 75.024597 45.0 84.012497 24.0 85.009003 113.0 85.028198 15.0 87.007401 19.0 89.023102 20.0 97.999496 21.0 99.0075 278.0 101.003799 71.0 103.019501 29.0 113.023102 31.0 115.019501 19.0 129.035202 54.0 131.033798 74.0 143.014603 15.0 157.030197 48.0 175.040695 29.0 185.025101 18.0 187.040802 15.0 188.059998 27.0 189.056702 171.0 191.936096 10.0 215.035904 17.0 217.051605 59.0 232.038803 13.0 245.046295 10.0 246.067001 13.0 247.062805 59.0 250.072403 11.0 264.029205 21.0 306.087585 143.0 306.983795 11.0 307.083893 999.0 307.193604 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353200 PEPMASS=402.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 5.9008 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353200 SCANS=31661 51.515999 127.0 59.012501 517.0 71.012299 353.0 75.0075 214.0 85.028 500.0 87.007599 192.0 95.012497 181.0 99.007401 209.0 113.022797 376.0 115.002403 182.0 127.770897 153.0 132.485107 183.0 138.018707 171.0 145.919098 172.0 153.042206 651.0 168.065704 601.0 180.029297 455.0 211.047897 783.0 226.071106 999.0 396.201202 170.0 402.104309 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353201 PEPMASS=322.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 129.0069 Da; putative annotation: N/A; putative formula: C5H7NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:7507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353201 SCANS=31662 59.019001 191.0 59.030602 65.0 71.012901 98.0 73.028702 41.0 74.024902 924.0 81.975197 29.0 83.0177 111.0 85.031403 107.0 87.006897 39.0 89.024597 55.0 95.019897 21.0 95.051598 21.0 97.027901 31.0 113.029999 73.0 122.0383 23.0 123.078697 82.0 125.021698 95.0 134.037903 49.0 135.077393 49.0 137.055496 124.0 146.001801 115.0 148.026398 77.0 148.076401 52.0 160.019302 40.0 161.074905 54.0 172.989899 181.0 173.007996 42.0 174.000305 584.0 174.012405 28.0 175.002197 91.0 176.016998 239.0 178.026703 21.0 178.121399 57.0 179.033905 28.0 191.003998 44.0 199.098694 30.0 201.132294 30.0 201.995697 999.0 203.001205 106.0 203.138107 83.0 204.013306 325.0 229.988098 730.0 230.991196 177.0 247.140793 133.0 249.150604 67.0 260.170898 51.0 261.200012 154.0 278.218109 71.0 322.039307 76.0 322.2117 333.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353202 PEPMASS=471.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 104.0315 Da; putative annotation: N/A; putative formula: C4H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RC:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353202 SCANS=31663 57.033199 139.0 59.012501 241.0 71.012497 177.0 72.991699 156.0 83.012398 36.0 85.028099 69.0 89.022903 206.0 91.801598 48.0 93.033096 40.0 96.958603 60.0 99.0438 104.0 101.023003 327.0 109.028 41.0 113.023102 112.0 119.033699 71.0 121.027802 52.0 123.0438 86.0 125.023201 68.0 130.0858 42.0 133.028198 55.0 134.035995 456.0 135.0439 585.0 147.044296 40.0 149.059601 117.0 151.0755 61.0 160.015396 471.0 161.023102 209.0 164.082901 70.0 165.054703 40.0 165.090897 199.0 173.059799 120.0 175.039001 999.0 176.046997 208.0 177.018204 50.0 178.025894 53.0 179.033798 160.0 179.070404 55.0 191.070404 474.0 192.042099 43.0 193.049698 885.0 197.044693 186.0 207.065201 179.0 220.037003 45.0 230.081497 57.0 235.060501 823.0 236.0923 39.0 248.093002 74.0 265.071899 80.0 295.079315 52.0 295.109406 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353203 PEPMASS=381.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 12.0209 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353203 SCANS=31664 151.014206 11.0 181.020401 13.0 189.079193 15.0 192.812805 11.0 201.062103 10.0 207.121399 21.0 221.130707 16.0 233.053101 65.0 235.064407 29.0 244.985397 22.0 246.966797 15.0 250.979904 57.0 259.120209 28.0 261.110413 11.0 263.101715 50.0 277.138794 129.0 279.013092 19.0 281.195892 15.0 289.101898 20.0 293.175507 33.0 295.223206 128.0 303.203308 50.0 307.109192 30.0 309.199799 17.0 311.114105 15.0 319.172913 12.0 321.149811 308.0 323.240509 14.0 333.137604 10.0 337.150513 57.0 339.072601 999.0 339.689911 20.0 347.038208 46.0 351.115295 93.0 354.864288 11.0 364.543396 24.0 365.091309 575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353204 PEPMASS=740.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 561.5466 Da; putative annotation: N/A; putative formula: C33H67N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SPC-WM_n:scan:5526 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353204 SCANS=31665 85.028702 124.0 87.007896 72.0 89.023598 999.0 101.023697 949.0 113.023697 542.0 119.034203 288.0 143.034302 83.0 161.044998 58.0 196.666702 60.0 224.843704 63.0 229.334198 64.0 281.248688 958.0 297.280701 90.0 305.024902 201.0 305.248108 223.0 306.251495 66.0 309.297394 71.0 319.264801 202.0 320.267487 212.0 321.271515 103.0 322.311401 74.0 578.54657 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353205 PEPMASS=451.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 274.1212 Da; putative annotation: N/A; putative formula: C9H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_49:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353205 SCANS=31666 57.034199 540.0 59.0135 999.0 71.013397 159.0 72.992798 353.0 73.029198 488.0 80.965202 181.0 83.050102 279.0 85.029297 268.0 87.008499 487.0 87.044899 318.0 95.049896 175.0 96.959702 155.0 97.029099 384.0 97.065498 179.0 99.008797 170.0 99.045303 288.0 101.0243 178.0 107.0494 200.0 109.065598 229.0 111.008003 155.0 111.044502 360.0 112.9851 358.0 113.024399 173.0 113.060501 200.0 115.039902 217.0 116.928101 333.0 123.081299 288.0 125.060204 238.0 126.9048 296.0 135.081604 167.0 137.060501 226.0 137.096802 157.0 139.038696 139.0 139.076096 237.0 146.448196 168.0 146.458206 189.0 146.479507 197.0 146.490097 205.0 149.097107 246.0 151.040207 160.0 151.077103 141.0 173.097198 144.0 187.113998 176.0 191.106796 142.0 217.123703 175.0 257.158203 157.0 257.189392 229.0 273.113708 149.0 301.1828 192.0 319.193115 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353206 PEPMASS=527.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 334.1259 Da; putative annotation: Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside; putative formula: C14H22O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353206 SCANS=31667 57.121101 39.0 59.011101 78.0 59.013901 999.0 59.062698 40.0 60.013901 40.0 60.431801 42.0 66.879204 55.0 68.995697 57.0 71.013802 386.0 72.504898 50.0 73.029503 183.0 78.959099 61.0 83.013901 73.0 85.0298 122.0 88.501503 59.0 93.034401 70.0 96.970001 50.0 99.009201 56.0 101.024696 277.0 103.762703 46.0 107.014198 54.0 111.045303 85.0 113.0243 62.0 125.023903 58.0 127.040199 107.0 139.040497 85.0 143.035202 92.0 147.066605 417.0 161.045593 164.0 173.867798 58.0 182.133804 54.0 189.076904 97.0 251.774094 60.0 291.1091 533.0 309.119385 596.0 351.130188 87.0 364.079498 64.0 369.343506 70.0 439.86261 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353207 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 178.0997 Da; putative annotation: N/A; putative formula: C11H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353207 SCANS=31668 57.033501 198.0 59.012901 493.0 69.0336 184.0 71.012703 247.0 72.992302 495.0 73.028397 469.0 75.007698 403.0 83.049202 172.0 85.028198 250.0 87.007896 415.0 87.044098 170.0 89.022903 102.0 95.049103 224.0 97.028198 354.0 99.007797 182.0 99.044601 340.0 101.023201 276.0 107.049103 161.0 109.028297 124.0 109.064796 118.0 111.044197 211.0 113.023102 183.0 113.059799 127.0 115.039001 144.0 121.0644 118.0 123.043999 274.0 123.080399 112.0 125.023201 116.0 125.0597 146.0 131.034103 198.0 135.044205 121.0 135.080307 96.0 137.059998 255.0 139.038696 181.0 139.075302 133.0 141.055603 130.0 149.060501 157.0 151.075897 149.0 153.054596 183.0 162.838699 125.0 163.076294 129.0 177.054092 101.0 177.091599 122.0 179.070206 116.0 181.086197 150.0 219.063293 600.0 303.164307 162.0 367.139404 179.0 385.152496 110.0 403.158112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353208 PEPMASS=217.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 68.021 Da; putative annotation: N/A; putative formula: N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353208 SCANS=31669 59.014099 604.0 82.0299 51.0 85.029701 104.0 95.051598 164.0 99.045898 56.0 111.018204 414.0 111.052902 178.0 113.035599 60.0 125.044701 126.0 139.051102 605.0 144.049698 135.0 156.985199 211.0 157.123001 458.0 174.995407 372.0 187.057693 999.0 217.003601 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353209 PEPMASS=387.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 30.0985 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B2:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353209 SCANS=31670 50.443802 133.0 53.8876 146.0 54.6702 134.0 59.013199 999.0 71.013199 253.0 73.0289 235.0 75.008202 318.0 75.078697 180.0 85.0289 368.0 87.0084 207.0 87.044899 234.0 97.029297 172.0 99.044998 345.0 111.044998 225.0 113.060997 281.0 125.0606 269.0 139.075806 216.0 145.085602 167.0 159.102402 215.0 163.077499 188.0 177.056396 235.0 357.097412 189.0 382.613495 181.0 387.202606 574.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353210 PEPMASS=271.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Val-Asn (delta mass: 41.0267 Da; putative annotation: N/A; putative formula: C2H3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_D_FrNEG:scan:8039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353210 SCANS=31671 58.028999 52.0 58.029301 83.0 58.029499 132.0 58.029701 83.0 58.0299 40.0 70.028702 71.0 70.028999 212.0 70.029297 377.0 70.029602 518.0 70.0299 434.0 70.030098 258.0 70.030403 93.0 96.008598 42.0 96.009102 45.0 96.959503 49.0 96.9599 55.0 96.960403 45.0 113.034203 41.0 113.034698 99.0 113.035301 162.0 113.035896 165.0 113.0364 105.0 113.037003 48.0 114.017799 124.0 114.018402 408.0 114.018997 730.0 114.019501 999.0 114.020103 824.0 114.020699 489.0 114.021301 179.0 114.021797 42.0 138.548798 36.0 154.097794 34.0 154.098694 47.0 154.099594 45.0 156.110992 52.0 156.112 188.0 156.1129 397.0 156.1138 619.0 156.1147 634.0 156.115707 417.0 156.116592 207.0 156.117493 58.0 214.4534 36.0 227.148193 55.0 227.149796 110.0 227.151505 160.0 227.153107 142.0 227.154694 85.0 265.75351 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353211 PEPMASS=399.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353211 SCANS=31672 68.315498 57.0 70.791702 55.0 71.901299 57.0 89.628998 71.0 92.067902 59.0 134.036804 142.0 135.044006 100.0 146.036301 196.0 148.744507 183.0 148.7556 170.0 149.059799 555.0 161.059799 200.0 164.046906 88.0 165.054703 490.0 166.062302 136.0 167.070297 862.0 173.539902 365.0 179.070297 999.0 221.0811 205.0 305.978699 63.0 315.122589 228.0 327.124603 168.0 345.133514 112.0 363.144409 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353212 PEPMASS=338.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 92.073 Da; putative annotation: N/A; putative formula: C6H8N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353212 SCANS=31673 65.441399 55.0 69.555199 43.0 70.209099 44.0 71.023598 95.0 93.032997 162.0 93.9002 50.0 109.075798 58.0 111.091301 186.0 114.281601 50.0 123.043602 188.0 125.4431 45.0 132.020401 279.0 133.027893 509.0 138.865494 47.0 148.038895 113.0 157.609604 51.0 164.026596 47.0 165.492294 42.0 166.097504 999.0 173.047104 71.0 200.058197 135.0 218.043304 51.0 224.307602 49.0 243.113098 136.0 247.064499 50.0 260.140991 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353213 PEPMASS=613.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 151.938 Da; putative annotation: N/A; putative formula: C9H-2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:9519 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353213 SCANS=31674 50.661701 53.0 51.117001 56.0 51.768902 72.0 52.437401 49.0 52.768299 49.0 55.787601 59.0 63.895302 59.0 66.9515 64.0 68.832703 58.0 73.153801 59.0 79.041801 55.0 80.4207 60.0 83.049896 308.0 89.1595 54.0 89.644897 53.0 92.968803 64.0 95.348297 73.0 117.135201 67.0 121.029404 153.0 125.024101 106.0 140.561005 62.0 144.364304 61.0 145.558395 69.0 151.003296 137.0 169.014008 218.0 176.270996 63.0 189.091904 445.0 190.0952 102.0 206.452698 62.0 227.007706 73.0 271.024811 188.0 300.027191 999.0 301.034912 321.0 311.128815 427.0 340.755615 72.0 402.921814 67.0 443.161804 66.0 463.087585 133.0 542.302673 75.0 609.008179 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353214 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 42.9938 Da; putative annotation: N/A; putative formula: CH2NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002509:Neg_2243_1_TP5_1_R2:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353214 SCANS=31675 59.012798 38.0 96.008202 35.0 99.924698 39.0 111.005096 27.0 114.018799 87.0 115.919701 29.0 116.927498 27.0 128.049606 42.0 130.065308 999.0 130.073807 16.0 130.077103 20.0 131.068802 75.0 131.082001 40.0 154.991806 127.0 172.039902 12.0 173.117096 23.0 174.040405 11.0 174.055099 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353215 PEPMASS=365.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 62.9839 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:5834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353215 SCANS=31676 61.982498 164.0 72.005203 140.0 87.041603 140.0 98.027901 140.0 109.024803 140.0 128.026703 140.0 131.085205 164.0 136.050293 140.0 137.053802 328.0 139.541107 140.0 146.0383 140.0 147.060806 140.0 156.048004 140.0 160.343307 140.0 168.025101 492.0 180.0298 140.0 181.045807 140.0 184.057404 140.0 191.053406 140.0 195.048599 140.0 196.044998 140.0 199.077194 140.0 201.019302 140.0 202.106705 140.0 203.102997 140.0 204.972 140.0 206.001404 140.0 213.099396 164.0 215.079605 164.0 231.106293 164.0 257.065704 164.0 259.020813 140.0 263.169708 140.0 267.101196 140.0 269.038696 140.0 276.080505 140.0 277.043396 140.0 279.129211 140.0 282.908203 140.0 287.098206 140.0 292.113586 140.0 293.09201 328.0 303.11319 164.0 311.100311 164.0 321.140106 328.0 322.037292 140.0 329.117401 140.0 337.058411 140.0 347.117798 656.0 365.127289 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353216 PEPMASS=202.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 44.0465 Da; putative annotation: N/A; putative formula: H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085858:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2001 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353216 SCANS=31677 71.012398 117.0 82.039597 22.0 85.0644 120.0 86.0597 20.0 87.043701 32.0 88.039001 49.0 88.046898 16.0 91.028702 11.0 93.044296 10.0 98.023201 12.0 100.075302 63.0 105.044701 17.0 106.039803 28.0 120.055397 12.0 121.050797 19.0 128.070496 82.0 130.086105 999.0 132.055603 30.0 133.039505 26.0 133.050705 22.0 134.034698 20.0 148.050201 23.0 156.065399 12.0 157.0513 10.0 158.059998 123.0 160.050507 13.0 175.061493 54.0 202.072098 34.0 202.107803 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353217 PEPMASS=563.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 370.2514 Da; putative annotation: N/A; putative formula: C17H34N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353217 SCANS=31678 57.033501 50.0 59.012699 77.0 61.457298 19.0 62.587299 41.0 71.012703 84.0 72.992203 131.0 75.007698 378.0 80.914703 24.0 85.028503 260.0 87.007599 47.0 89.023399 40.0 89.870399 22.0 96.958504 41.0 97.065201 25.0 99.007599 28.0 101.023003 24.0 103.002502 46.0 113.023499 360.0 113.739601 19.0 116.010597 54.0 126.903801 34.0 129.018799 23.0 133.013306 35.0 157.013596 37.0 193.034607 46.0 225.183594 38.0 387.25531 74.0 430.027893 21.0 501.2883 47.0 563.287781 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353218 PEPMASS=688.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 509.4438 Da; putative annotation: N/A; putative formula: C31H59NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SPC-WM_n:scan:3260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353218 SCANS=31679 85.028503 58.0 89.023598 739.0 100.9328 61.0 101.023697 746.0 101.130501 40.0 113.023804 381.0 115.920097 114.0 119.034401 385.0 143.034393 68.0 158.975098 99.0 161.0448 69.0 198.185394 68.0 199.170105 90.0 209.199097 41.0 212.467606 332.0 219.9384 36.0 224.202499 179.0 237.222107 47.0 240.198303 43.0 263.238708 79.0 305.032898 75.0 309.084991 41.0 329.215698 45.0 338.22171 40.0 357.471008 45.0 358.674103 46.0 400.32959 46.0 432.426392 46.0 480.441895 999.0 555.345398 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353219 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 76.0524 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097153_n:scan:139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353219 SCANS=31680 57.032902 82.0 59.012501 147.0 71.012299 169.0 73.027901 70.0 75.007004 103.0 80.9636 34.0 85.028 188.0 87.007301 999.0 89.022903 112.0 94.028 77.0 94.979401 30.0 96.958603 261.0 97.028 79.0 99.007401 126.0 101.023003 101.0 110.9245 108.0 113.023003 50.0 129.018005 379.0 133.013107 93.0 133.049194 29.0 135.7491 29.0 136.938904 50.0 138.919601 324.0 141.018204 40.0 151.016006 34.0 152.916306 55.0 156.998398 300.0 159.014008 71.0 159.027893 50.0 163.060104 53.0 177.039597 71.0 184.993393 801.0 253.037994 132.0 253.071701 79.0 253.093903 659.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353220 PEPMASS=195.81 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 46.7641 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:5:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353220 SCANS=31681 71.014 997.0 72.017303 56.0 72.993301 64.0 73.0298 14.0 75.008904 18.0 83.014297 19.0 85.029999 182.0 86.033401 11.0 87.009399 57.0 89.025101 999.0 90.028397 54.0 101.025398 204.0 102.028702 15.0 113.025703 187.0 114.0289 18.0 119.035797 22.0 124.041298 12.0 131.035294 119.0 132.038605 14.0 149.044907 72.0 152.070908 12.0 158.845703 16.0 160.841095 677.0 195.809692 287.0 196.060303 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353221 PEPMASS=367.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 234.1256 Da; putative annotation: N/A; putative formula: C14H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353221 SCANS=31682 57.033501 130.0 59.012699 192.0 69.033302 76.0 72.992104 194.0 73.028397 149.0 83.0495 78.0 85.028503 136.0 87.007599 170.0 95.049202 85.0 97.028099 103.0 107.049103 81.0 111.044197 103.0 113.0233 74.0 113.0597 78.0 121.064796 85.0 123.043999 104.0 125.059601 81.0 137.059692 97.0 139.0755 76.0 149.096298 72.0 151.075699 90.0 161.059799 73.0 161.096893 82.0 163.076508 71.0 175.076096 104.0 175.111603 91.0 189.091797 94.0 191.107498 89.0 201.0914 75.0 203.106903 158.0 217.123199 100.0 219.101898 107.0 225.955505 80.0 229.122894 131.0 233.117996 73.0 247.098099 89.0 247.134399 90.0 261.114594 86.0 261.148285 89.0 263.128693 104.0 273.1138 76.0 291.126099 176.0 305.139313 162.0 321.134705 99.0 321.172699 74.0 323.150299 150.0 335.11911 120.0 349.129211 129.0 367.102386 194.0 367.141205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353222 PEPMASS=388.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose (delta mass: 47.0086 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E6_NEG:scan:4738 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353222 SCANS=31683 59.012501 417.0 71.012497 140.0 74.178001 79.0 89.023201 125.0 101.022903 102.0 129.818497 93.0 134.921997 95.0 170.027405 86.0 195.775696 108.0 247.180405 110.0 249.430206 108.0 341.109009 114.0 342.112091 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353223 PEPMASS=301.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 122.1096 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:14_AA_ester_V70_F2_phosphite:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353223 SCANS=31684 50.1012 46.0 50.437401 45.0 55.018902 47.0 56.315498 51.0 56.397598 46.0 57.034401 70.0 59.013599 999.0 70.782501 54.0 78.958801 99.0 81.034302 137.0 83.050003 149.0 85.029404 169.0 95.050003 101.0 97.029297 98.0 99.081497 82.0 101.516701 45.0 109.029503 110.0 109.065697 69.0 113.097099 84.0 113.1185 58.0 115.039902 170.0 117.780098 50.0 118.791702 49.0 121.065598 49.0 139.112503 96.0 141.055496 59.0 147.081604 106.0 165.092102 163.0 177.128494 214.0 181.122894 51.0 201.383102 53.0 205.123093 54.0 217.978302 60.0 223.134003 86.0 224.897903 48.0 283.155487 80.0 301.165985 515.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353224 PEPMASS=391.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 221.2597 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081050:OMICS_MFB002_icMERS_0HRS_A_LIPID_010_NEG_24Jun16_Legolas_HSS-T3_A925:scan:6085 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353224 SCANS=31685 152.022598 50.0 209.310104 74.0 212.015793 49.0 221.1651 75.0 235.378799 72.0 241.140396 88.0 249.091904 49.0 255.224197 161.0 258.085907 83.0 262.143707 120.0 264.262299 47.0 273.107208 62.0 274.098785 54.0 279.239685 78.0 286.25061 59.0 289.041504 81.0 290.165588 50.0 293.117706 92.0 304.219604 44.0 305.039307 50.0 307.049988 50.0 309.381714 345.0 311.230499 75.0 315.448212 114.0 317.006287 47.0 319.283813 95.0 320.245697 80.0 322.354492 54.0 328.420197 78.0 329.213104 144.0 331.274902 618.0 332.097687 243.0 333.299591 266.0 334.019409 66.0 345.287811 88.0 346.171997 44.0 347.282806 999.0 348.246887 148.0 349.229492 241.0 351.422913 68.0 355.393097 75.0 361.279785 59.0 362.288696 45.0 363.350708 96.0 364.250305 225.0 373.368988 703.0 374.275299 334.0 376.223206 54.0 390.4935 61.0 391.427185 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353225 PEPMASS=1147.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 998.5115 Da; putative annotation: N/A; putative formula: C52H70N8O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353225 SCANS=31686 71.012199 902.0 75.007202 478.0 77.090897 156.0 85.027603 762.0 89.022797 503.0 99.007301 999.0 101.022903 569.0 113.023102 801.0 128.419006 159.0 131.033493 162.0 152.371902 149.0 187.696198 155.0 355.839996 201.0 396.835602 201.0 496.864502 225.0 631.2724 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353226 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 328.1317 Da; putative annotation: N/A; putative formula: C12H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353226 SCANS=31687 57.0336 233.0 59.012798 665.0 71.012703 266.0 72.992104 322.0 73.028702 999.0 75.007698 307.0 83.048897 210.0 85.028397 460.0 87.008202 341.0 87.0438 338.0 95.049103 297.0 97.028503 339.0 99.007599 256.0 99.043999 375.0 101.023102 243.0 109.028198 373.0 111.007599 290.0 111.044098 252.0 113.023201 252.0 113.060204 225.0 121.064697 371.0 123.044403 347.0 125.023697 359.0 125.059402 359.0 127.0392 331.0 135.043594 194.0 135.080399 239.0 137.059906 315.0 139.039093 207.0 145.631699 179.0 149.059998 290.0 151.074799 262.0 157.049805 231.0 165.054596 216.0 167.072205 241.0 177.0914 186.0 179.071701 210.0 181.048904 219.0 189.0569 178.0 191.069702 244.0 201.091599 219.0 203.108093 194.0 263.526886 179.0 271.135193 242.0 303.154907 375.0 327.122711 188.0 331.158295 218.0 431.17511 233.0 463.196503 364.0 509.200287 612.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353227 PEPMASS=886.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 707.6483 Da; putative annotation: N/A; putative formula: C50H81N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8286 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353227 SCANS=31688 71.012802 594.0 72.992104 18.0 73.028503 15.0 75.007698 17.0 78.958099 16.0 83.012703 21.0 85.028603 38.0 87.007797 32.0 88.039597 13.0 89.023499 999.0 95.013 35.0 101.023598 726.0 113.023697 295.0 119.034401 306.0 131.034607 42.0 143.034698 59.0 149.045303 39.0 152.995407 11.0 161.045303 49.0 168.042999 18.0 179.056 60.0 239.237793 21.0 253.093201 43.0 255.233307 222.0 256.236511 114.0 280.264313 74.0 281.248505 41.0 308.258789 29.0 308.294495 17.0 323.330688 11.0 337.310699 13.0 351.32489 51.0 351.36261 58.0 365.341888 266.0 366.345306 256.0 369.337494 11.0 379.356415 18.0 381.373596 21.0 394.367706 20.0 397.367615 48.0 408.382111 16.0 422.400513 72.0 632.634888 13.0 642.616821 13.0 660.631775 517.0 678.642273 115.0 826.694275 51.0 840.691101 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353228 PEPMASS=369.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.0234 Da; putative annotation: N/A; putative formula: C4H2N10O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353228 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353228 SCANS=31689 57.0336 245.0 59.012798 735.0 71.012901 528.0 72.992104 494.0 73.028503 400.0 75.007698 180.0 78.958 254.0 79.956299 163.0 80.964203 343.0 83.049301 162.0 85.028603 663.0 87.007896 477.0 96.959198 405.0 97.028503 209.0 99.007896 266.0 99.044403 173.0 101.023598 397.0 109.028503 182.0 110.023804 181.0 112.039497 216.0 113.023499 687.0 115.039299 174.0 123.044296 197.0 124.039497 196.0 127.039299 238.0 135.080399 163.0 139.0392 256.0 145.049896 172.0 147.080795 196.0 149.060303 158.0 149.096603 166.0 164.071503 224.0 165.091599 182.0 175.076096 209.0 177.076096 161.0 177.091705 201.0 192.101898 158.0 193.086594 177.0 210.793396 303.0 221.081894 154.0 237.112503 188.0 263.092102 220.0 307.083405 200.0 325.092102 262.0 351.072388 166.0 367.123291 248.0 368.100891 501.0 369.045105 215.0 369.081207 999.0 369.120789 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353229 PEPMASS=485.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 306.2708 Da; putative annotation: N/A; putative formula: C24H34O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T19_Pre:scan:13289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353229 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353229 SCANS=31690 50.0289 54.0 52.8255 56.0 53.093498 53.0 55.073002 65.0 56.327702 60.0 56.476501 70.0 58.201 56.0 58.229 64.0 59.0131 283.0 59.375401 51.0 59.7957 59.0 65.280502 58.0 69.1707 65.0 71.013199 190.0 78.087097 63.0 83.579399 62.0 87.008202 74.0 89.024002 169.0 91.914101 135.0 95.989197 68.0 96.969101 90.0 97.0653 59.0 97.3461 77.0 101.024002 157.0 112.685204 56.0 112.985603 77.0 113.024399 399.0 125.024101 108.0 153.421204 65.0 161.0457 83.0 169.013794 96.0 180.616501 64.0 215.128204 89.0 264.159698 68.0 277.217285 999.0 278.219696 127.0 287.222595 66.0 291.232391 76.0 292.146606 84.0 300.999298 122.0 308.150787 71.0 308.816711 79.0 319.227509 168.0 320.231293 111.0 348.597992 91.0 399.950195 73.0 428.840515 74.0 473.586395 80.0 476.909088 83.0 485.327301 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353230 PEPMASS=288.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 111.9468 Da; putative annotation: N/A; putative formula: O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_E10:scan:65 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353230 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353230 SCANS=31691 52.954601 31.0 56.0326 31.0 58.742001 28.0 59.013401 94.0 60.606998 29.0 63.9212 29.0 71.013298 337.0 72.992897 137.0 74.843903 39.0 75.008598 88.0 76.711502 32.0 78.784599 31.0 80.083397 30.0 81.2024 34.0 85.029404 35.0 87.008797 67.0 89.024101 218.0 97.029198 46.0 101.024696 70.0 102.962898 34.0 108.996498 999.0 109.880898 39.0 115.004204 127.0 117.018997 41.0 124.942497 35.0 127.040001 44.0 139.002502 48.0 139.041794 43.0 143.755997 35.0 155.034897 42.0 159.030502 162.0 177.040695 168.0 225.073105 41.0 240.617706 40.0 289.092102 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353231 PEPMASS=547.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 165.0546 Da; putative annotation: N/A; putative formula: C7H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-milk:scan:5737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353231 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353231 SCANS=31692 71.008102 117.0 88.752602 117.0 89.025497 272.0 90.062798 117.0 97.025101 117.0 101.023201 136.0 113.021698 272.0 115.946297 117.0 119.032501 136.0 119.929604 117.0 131.028595 117.0 139.469299 117.0 143.028503 409.0 161.044098 272.0 179.052704 999.0 182.060898 117.0 196.899704 136.0 201.980499 117.0 205.015701 136.0 208.002701 117.0 242.961105 117.0 263.071808 117.0 264.096191 117.0 265.947113 117.0 277.085205 117.0 282.966797 117.0 283.944 117.0 301.060394 117.0 307.808502 117.0 324.983093 117.0 325.9617 117.0 352.802094 117.0 367.065887 136.0 389.002594 117.0 405.089813 117.0 409.053802 117.0 449.20401 117.0 487.056091 117.0 487.3508 117.0 502.151886 117.0 502.451111 117.0 512.019287 117.0 529.025208 117.0 547.238892 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353232 PEPMASS=351.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Arabinitol (delta mass: 200.0684 Da; putative annotation: N/A; putative formula: C9H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353232 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353232 SCANS=31693 57.033699 62.0 59.012798 297.0 71.012802 236.0 72.992203 163.0 73.028702 119.0 75.007698 615.0 81.033699 103.0 83.012901 114.0 83.0495 111.0 85.028397 229.0 87.007797 231.0 87.044296 58.0 95.0495 73.0 97.028503 140.0 99.007896 93.0 99.044296 152.0 101.023499 293.0 109.028801 124.0 111.044502 74.0 113.023499 106.0 115.039299 130.0 121.065002 61.0 123.044701 111.0 124.039803 62.0 125.024002 75.0 125.060204 62.0 127.0392 83.0 137.059998 67.0 138.055695 72.0 139.039902 68.0 141.054703 59.0 143.034195 417.0 145.050003 74.0 151.039597 70.0 167.034897 74.0 169.0504 156.0 194.082306 66.0 199.061203 57.0 201.128204 66.0 225.702103 68.0 227.055893 88.0 232.098099 59.0 245.119995 74.0 246.1138 61.0 263.13559 65.0 275.105286 108.0 289.117615 146.0 307.123993 239.0 333.1091 113.0 351.110413 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353233 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353233 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353233 SCANS=31694 57.033699 91.0 59.012901 376.0 71.013 234.0 72.992302 323.0 73.028603 367.0 75.007896 190.0 76.0793 85.0 83.049103 133.0 85.028397 262.0 87.007797 245.0 87.044403 194.0 95.049301 148.0 97.028503 167.0 97.065399 104.0 99.007797 119.0 99.044601 148.0 101.0233 167.0 109.065002 128.0 111.044197 146.0 113.023598 152.0 113.060402 161.0 115.0392 135.0 121.064102 99.0 123.044998 129.0 123.0811 103.0 125.059601 227.0 127.039101 143.0 129.644699 94.0 131.034393 97.0 137.0961 87.0 139.0392 112.0 139.075607 157.0 141.054993 133.0 151.075607 113.0 155.070404 112.0 157.050293 137.0 183.102905 99.0 187.060501 86.0 195.066803 95.0 196.723907 91.0 221.496506 91.0 221.923599 373.0 240.988693 98.0 245.098206 247.0 245.128799 86.0 271.082611 212.0 271.117401 178.0 280.6073 96.0 289.092102 665.0 289.127991 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353234 PEPMASS=393.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 52.0472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353234 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353234 SCANS=31695 51.0452 155.0 57.034302 627.0 59.0135 999.0 71.050201 307.0 72.992996 339.0 73.028999 570.0 76.2005 154.0 83.050201 237.0 85.029602 330.0 87.008698 311.0 87.044899 276.0 90.676697 172.0 95.050301 207.0 96.959801 247.0 97.029602 304.0 97.065598 279.0 109.065399 207.0 111.008797 170.0 111.045502 294.0 113.0242 317.0 113.060699 158.0 121.065903 226.0 123.0812 258.0 123.945198 154.0 125.060303 196.0 126.904602 596.0 135.080902 307.0 137.097794 206.0 139.076202 275.0 153.091797 188.0 177.129501 156.0 182.686295 150.0 198.764801 167.0 201.128906 176.0 217.158798 203.0 243.176102 375.0 245.155899 201.0 261.152313 207.0 261.186493 466.0 287.166504 255.0 305.177612 296.0 336.661987 159.0 349.164795 250.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353235 PEPMASS=321.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0368 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353235 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353235 SCANS=31696 55.018799 22.0 57.034401 61.0 59.014 97.0 61.0103 124.0 67.018997 38.0 69.031197 26.0 69.034599 311.0 71.010002 27.0 71.013901 532.0 71.050102 54.0 72.992897 35.0 73.029503 179.0 75.008598 83.0 78.959 63.0 81.034599 149.0 83.014099 25.0 85.010201 64.0 85.024803 31.0 85.029602 385.0 87.003304 31.0 87.008797 999.0 91.458298 21.0 95.013802 45.0 96.959999 150.0 96.969803 29.0 97.029503 359.0 99.008797 31.0 99.0261 26.0 99.045303 31.0 101.005203 135.0 103.040001 63.0 109.029404 24.0 113.024399 83.0 115.0037 444.0 115.039902 28.0 125.024902 32.0 133.014206 101.0 143.016907 21.0 143.035095 164.0 151.129593 25.0 157.014404 66.0 159.010498 141.0 175.024704 171.0 187.041595 49.0 205.052505 287.0 217.035904 112.0 218.922394 22.0 223.046005 27.0 287.549805 21.0 321.063904 691.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353236 PEPMASS=848.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 669.2171 Da; putative annotation: N/A; putative formula: C38H27N11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_3_1:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353236 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353236 SCANS=31697 89.0252 16.0 113.023499 30.0 119.037201 27.0 161.046494 25.0 179.054306 125.0 221.067093 211.0 221.083496 28.0 281.087006 19.0 341.103699 23.0 383.122314 135.0 404.123688 17.0 413.130493 15.0 485.149109 67.0 494.161285 84.0 503.166199 17.0 515.164795 75.0 545.171204 111.0 566.166626 18.0 566.179199 20.0 575.187622 55.0 575.679382 23.0 596.1922 65.0 596.690674 35.0 626.166321 14.0 647.207214 106.0 656.213379 53.0 656.729126 15.0 677.217407 316.0 677.715088 101.0 702.266418 15.0 707.178772 15.0 707.203979 43.0 707.229919 113.0 708.213379 15.0 728.238098 141.0 728.741211 38.0 737.232117 131.0 737.746399 31.0 758.241882 999.0 758.743408 360.0 788.216797 61.0 788.709106 64.0 809.256287 218.0 809.750488 38.0 809.776917 51.0 818.263428 165.0 818.759277 33.0 818.787415 16.0 827.276306 60.0 828.280029 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353237 PEPMASS=898.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 717.411 Da; putative annotation: N/A; putative formula: C41H59N5O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353237 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353237 SCANS=31698 66.135201 55.0 67.767601 237.0 71.012398 118.0 73.028099 52.0 85.744003 46.0 89.023003 159.0 90.492599 57.0 95.9953 50.0 101.023102 224.0 113.023201 92.0 119.033501 150.0 131.034698 51.0 161.044403 78.0 163.059402 88.0 165.740295 55.0 235.185806 53.0 333.141815 59.0 388.130707 51.0 706.436279 62.0 720.435913 142.0 781.328674 56.0 808.945618 62.0 852.486816 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353238 PEPMASS=372.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 (delta mass: 75.0382 Da; putative annotation: N/A; putative formula: CH6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095431:QC_mix_NEG_3:scan:3982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353238 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353238 SCANS=31699 57.757198 38.0 57.830399 30.0 69.174896 29.0 84.954002 33.0 94.825104 32.0 154.796204 29.0 240.066605 27.0 268.063507 69.0 287.111786 50.0 297.076599 87.0 312.088806 130.0 340.082489 999.0 372.108398 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353239 PEPMASS=243.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxymethamphetamine (delta mass: 62.9992 Da; putative annotation: N/A; putative formula: HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353239 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353239 SCANS=31700 34.9641 82.0 40.999802 123.0 59.010399 123.0 61.986801 163.0 65.0364 82.0 67.0177 82.0 68.996002 123.0 70.988899 41.0 73.964401 41.0 79.052902 82.0 79.9552 82.0 80.9599 204.0 83.006104 41.0 87.041199 41.0 93.030701 204.0 106.041199 123.0 108.017197 431.0 109.023003 294.0 112.980698 82.0 119.044296 279.0 121.024399 488.0 122.036102 203.0 123.039597 422.0 123.990799 41.0 125.087097 41.0 127.072304 41.0 130.037704 41.0 131.033203 41.0 133.058395 82.0 135.037003 123.0 136.0121 41.0 137.059799 41.0 139.066193 41.0 143.0504 82.0 149.018097 41.0 163.078903 82.0 180.059296 123.0 181.058304 163.0 197.187195 82.0 198.060501 649.0 199.070496 999.0 200.043304 41.0 201.084305 41.0 208.972397 82.0 211.070206 82.0 213.092407 163.0 215.002502 41.0 216.028 82.0 241.053101 41.0 243.082306 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353240 PEPMASS=674.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melezitose (delta mass: 171.051 Da; putative annotation: N/A; putative formula: C11H9NO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:133 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353240 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353240 SCANS=31701 53.602699 29.0 56.325401 29.0 58.028999 53.0 59.0131 269.0 68.705498 33.0 71.013199 238.0 73.0289 161.0 77.720596 31.0 83.013199 47.0 85.029099 53.0 87.008301 999.0 89.024002 63.0 95.013802 50.0 96.959801 731.0 100.040199 203.0 101.024101 268.0 113.024399 512.0 114.055496 271.0 114.893898 36.0 115.003403 54.0 124.518097 33.0 126.055901 169.0 138.056396 69.0 139.040298 41.0 150.056198 64.0 161.045807 142.0 168.066803 143.0 170.046005 83.0 191.019897 140.0 194.928101 166.0 208.942505 45.0 210.0784 48.0 216.909698 445.0 218.906006 55.0 221.065399 40.0 228.089294 38.0 232.884903 60.0 272.077698 398.0 290.088409 65.0 314.863007 64.0 332.098602 313.0 674.219971 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353241 PEPMASS=686.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 493.4876 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:5757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353241 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353241 SCANS=31702 53.105 68.0 56.310299 69.0 58.563099 71.0 58.657101 67.0 59.012798 405.0 60.961201 61.0 60.963699 75.0 68.150002 69.0 69.556999 63.0 71.012802 604.0 72.992104 96.0 75.007797 481.0 78.918198 64.0 82.515999 70.0 85.028397 382.0 87.007896 116.0 89.023399 129.0 97.065002 62.0 99.007896 196.0 101.949097 66.0 113.023399 753.0 116.359299 74.0 136.958298 60.0 147.012695 64.0 150.906998 65.0 175.024307 71.0 210.545303 76.0 210.554901 107.0 227.201508 999.0 228.204803 96.0 229.214005 67.0 237.526505 59.0 240.453796 77.0 284.940613 68.0 300.202209 65.0 303.501587 148.0 322.991913 77.0 458.314514 328.0 558.693909 76.0 686.524292 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353242 PEPMASS=491.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 328.1336 Da; putative annotation: N/A; putative formula: C18H21N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:3834 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353242 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353242 SCANS=31703 55.0177 140.0 57.0336 171.0 59.012798 343.0 69.607903 139.0 69.6269 153.0 71.012901 132.0 72.992203 187.0 73.028603 999.0 75.007797 140.0 79.9562 192.0 80.915901 265.0 80.964203 214.0 85.028503 191.0 87.007698 278.0 87.044098 213.0 97.028603 162.0 99.007896 172.0 99.044197 217.0 101.023399 206.0 103.083397 134.0 111.044098 181.0 113.023598 310.0 113.0597 239.0 121.065002 175.0 125.023399 217.0 125.060097 174.0 126.904404 213.0 132.403595 152.0 139.075699 186.0 149.097 144.0 165.055405 132.0 177.091705 189.0 209.560303 378.0 209.572098 236.0 295.170807 165.0 301.144989 140.0 303.499908 145.0 327.126404 169.0 330.311096 146.0 341.177704 157.0 390.938599 130.0 403.213013 158.0 447.202515 276.0 449.219299 149.0 489.215088 203.0 490.179504 147.0 490.216187 189.0 491.195587 762.0 491.225708 697.0 491.264709 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353243 PEPMASS=519.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1359 Da; putative annotation: N/A; putative formula: C10H23N4O6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353243 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353243 SCANS=31704 59.0135 37.0 64.689499 16.0 71.013603 32.0 72.992897 48.0 74.266502 18.0 75.008598 70.0 85.029297 67.0 88.5905 15.0 89.0243 20.0 92.0644 21.0 93.9216 17.0 95.013702 18.0 99.008797 72.0 103.0037 50.0 113.024399 420.0 129.020599 17.0 132.631302 19.0 137.836807 19.0 150.614395 17.0 157.014496 29.0 175.024994 80.0 193.0354 193.0 203.851196 17.0 220.916504 22.0 338.1185 19.0 351.056885 999.0 447.899414 18.0 519.168274 105.0 519.242188 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353244 PEPMASS=871.806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.7502 Da; putative annotation: N/A; putative formula: C42H92N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SPC-WM_n:scan:7289 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353244 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353244 SCANS=31705 83.0131 50.0 85.028801 87.0 87.008102 47.0 89.023598 999.0 89.030098 33.0 90.026901 59.0 95.0131 51.0 100.812302 23.0 101.023598 811.0 102.027199 80.0 104.964897 23.0 112.876099 20.0 113.023697 408.0 114.027298 65.0 119.034302 230.0 119.116997 20.0 120.037598 28.0 125.022499 21.0 131.034805 51.0 143.034302 102.0 149.044907 24.0 161.045197 70.0 168.950394 25.0 179.054794 31.0 273.459503 27.0 283.84671 27.0 305.053497 50.0 380.389587 33.0 381.376404 40.0 382.375793 28.0 406.406097 35.0 407.411896 39.0 599.176025 26.0 663.64917 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353245 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 213.1485 Da; putative annotation: N/A; putative formula: C10H19N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-2_neg:scan:8585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353245 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353245 SCANS=31706 114.057999 86.0 164.074097 51.0 214.049301 88.0 230.1474 91.0 276.174408 100.0 335.858307 73.0 336.023895 147.0 336.191711 551.0 338.20459 111.0 338.220093 111.0 344.217194 167.0 345.9534 75.0 346.235291 559.0 346.250092 37.0 364.1828 880.0 382.156891 78.0 382.190399 999.0 382.236908 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353246 PEPMASS=899.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.1564 Da; putative annotation: N/A; putative formula: C34H24N8O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SPC-WM_n:scan:6766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353246 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353246 SCANS=31707 89.017899 102.0 89.023598 999.0 95.013 72.0 101.017303 69.0 101.023598 722.0 113.023697 374.0 119.033897 236.0 143.034393 81.0 161.044006 78.0 179.056107 70.0 280.263885 94.0 305.035614 234.0 305.103607 64.0 363.363403 116.0 407.590302 62.0 434.402313 119.0 493.467285 78.0 672.629028 366.0 673.62561 155.0 690.636292 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353247 PEPMASS=357.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 16.0108 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S43_neg_1:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353247 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353247 SCANS=31708 57.0336 125.0 59.012699 287.0 61.987301 111.0 71.013 154.0 72.991997 167.0 73.028397 247.0 78.985001 145.0 79.956497 375.0 80.9161 106.0 80.964203 999.0 85.028397 325.0 87.007698 319.0 87.043701 196.0 94.979599 153.0 95.049301 138.0 96.008003 176.0 96.959099 258.0 97.028198 143.0 97.064499 123.0 99.044098 187.0 111.043999 156.0 113.023697 108.0 115.039497 143.0 123.044098 194.0 123.080299 96.0 125.059998 159.0 127.039001 152.0 137.059906 122.0 139.075699 107.0 140.199997 95.0 141.055405 113.0 149.059906 117.0 153.053696 117.0 155.070908 96.0 163.074799 125.0 165.054794 95.0 165.092102 116.0 175.0392 114.0 179.071304 102.0 189.054794 102.0 191.070602 139.0 220.103302 257.0 233.082001 99.0 259.096985 111.0 261.11319 150.0 271.106995 122.0 313.130188 113.0 315.129486 140.0 341.064911 94.0 341.108887 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353248 PEPMASS=452.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin///(-)-citrinin CollisionEnergy:205060 (delta mass: 203.8473 Da; putative annotation: N/A; putative formula: N2O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:21-1:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353248 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353248 SCANS=31709 55.438801 65.0 64.033997 65.0 66.910797 71.0 68.278503 69.0 68.995796 280.0 112.985802 986.0 152.977997 448.0 154.974197 999.0 167.767303 71.0 175.877594 71.0 188.856293 82.0 203.9496 66.0 207.014404 164.0 207.038406 367.0 248.935196 92.0 248.961105 955.0 249.074493 69.0 249.526306 70.0 311.146515 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353249 PEPMASS=466.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 109.058 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:4302 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353249 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353249 SCANS=31710 53.758202 28.0 56.032001 27.0 59.013302 999.0 60.016701 82.0 76.912804 30.0 77.965302 32.0 79.981003 41.0 88.104301 34.0 107.037598 195.0 108.041 80.0 121.066002 36.0 122.420303 26.0 145.7267 29.0 149.097198 290.0 150.100296 152.0 164.084396 64.0 165.087097 29.0 175.112701 276.0 176.116104 208.0 177.128494 187.0 178.132095 110.0 183.718094 26.0 190.100296 44.0 191.108307 37.0 192.110703 31.0 194.095001 49.0 209.666397 57.0 209.676895 52.0 210.688202 29.0 216.397202 27.0 217.539505 29.0 221.118698 189.0 222.121902 187.0 243.100296 429.0 244.103607 423.0 260.141907 29.0 262.113586 33.0 266.029602 166.0 267.03241 232.0 332.342499 32.0 414.072998 29.0 446.961609 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353250 PEPMASS=836.737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 657.6808 Da; putative annotation: N/A; putative formula: C45H87NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:7065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353250 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353250 SCANS=31711 75.996498 18.0 79.882401 17.0 83.012703 60.0 85.028603 107.0 87.0075 53.0 89.023499 999.0 95.012604 63.0 99.006897 19.0 101.023399 884.0 101.030998 39.0 113.023499 446.0 119.033997 199.0 125.0224 22.0 131.033707 25.0 133.512802 17.0 143.033401 77.0 152.995193 35.0 161.044601 62.0 179.054794 24.0 237.221207 36.0 263.236786 55.0 283.263 32.0 287.690887 17.0 305.0271 37.0 305.065002 34.0 353.550812 16.0 375.363312 27.0 392.389191 36.0 393.375702 98.0 418.404785 122.0 434.3992 24.0 472.505188 17.0 529.661316 17.0 644.619812 21.0 674.644775 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353251 PEPMASS=352.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 203.0598 Da; putative annotation: N/A; putative formula: C12H5N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-69-2-3_NEG:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353251 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353251 SCANS=31712 59.014099 497.0 59.017899 19.0 60.9426 10.0 65.480003 10.0 71.014198 98.0 73.0298 271.0 83.014198 50.0 85.0298 21.0 87.009003 44.0 89.025002 34.0 101.024902 222.0 113.025101 62.0 116.051201 11.0 118.0308 15.0 120.046204 17.0 125.024902 13.0 131.036102 25.0 132.046494 64.0 134.062302 12.0 144.046295 74.0 146.025299 117.0 146.062103 18.0 147.033295 999.0 148.041306 113.0 149.045807 12.0 150.056595 32.0 158.063004 18.0 159.032303 11.0 160.041107 561.0 161.046494 24.0 162.057404 10.0 170.061798 13.0 172.041 107.0 174.057205 82.0 185.049393 19.0 186.056702 97.0 196.041397 21.0 202.051605 99.0 214.051697 113.0 232.060898 16.0 292.08609 28.0 310.093811 56.0 323.803894 11.0 352.105591 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353252 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 222.0894 Da; putative annotation: N/A; putative formula: C7H11N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353252 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353252 SCANS=31713 57.033298 95.0 59.0126 132.0 71.012604 60.0 72.991898 143.0 73.028198 84.0 85.028397 65.0 87.007599 120.0 97.028198 61.0 99.007698 50.0 99.043999 64.0 113.023201 49.0 115.038902 50.0 121.064796 56.0 123.044098 66.0 123.080597 50.0 125.0233 52.0 135.080704 79.0 137.059906 62.0 147.080902 54.0 149.096405 60.0 151.075699 62.0 161.096405 95.0 163.075699 73.0 165.0914 53.0 175.075897 61.0 179.107101 60.0 187.112198 95.0 191.070801 56.0 191.1073 54.0 205.0867 126.0 205.122803 212.0 219.102798 50.0 220.970596 106.0 223.097198 67.0 223.133408 111.0 231.102295 56.0 249.113098 185.0 267.087494 59.0 267.123993 198.0 267.160492 61.0 293.101715 162.0 293.139313 92.0 311.11319 332.0 311.149597 167.0 337.092407 168.0 337.130188 63.0 355.06839 97.0 355.103912 999.0 355.140289 690.0 355.176086 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353253 PEPMASS=347.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 154.151 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:32_EPA_ester_V70_F3:scan:2329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353253 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353253 SCANS=31714 54.198799 115.0 57.034401 129.0 59.013599 516.0 69.0345 227.0 69.963799 114.0 71.013603 142.0 83.050102 165.0 89.649597 119.0 95.049896 226.0 107.050003 378.0 107.086502 213.0 109.065804 201.0 111.044998 173.0 115.039703 356.0 121.065697 257.0 129.055603 267.0 134.867004 139.0 135.081497 193.0 139.076202 176.0 140.112305 122.0 147.377396 114.0 149.097305 146.0 161.096603 157.0 161.929199 129.0 163.112793 144.0 173.059998 136.0 173.097 119.0 175.112503 383.0 183.065994 149.0 187.112595 275.0 191.107605 165.0 193.044205 148.0 201.128998 168.0 203.107803 121.0 217.123901 156.0 218.775406 115.0 219.102997 308.0 227.1436 145.0 231.139099 333.0 253.019501 116.0 259.169708 183.0 263.128693 190.0 267.175507 375.0 277.490509 117.0 285.186493 747.0 301.600586 119.0 311.1651 278.0 329.176208 999.0 340.671814 130.0 347.187012 863.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353254 PEPMASS=595.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 446.215 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_A7:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353254 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353254 SCANS=31715 55.7561 17.0 59.0103 38.0 59.0131 574.0 71.013298 39.0 73.028801 93.0 85.029099 25.0 87.008202 35.0 89.024002 91.0 99.0448 34.0 101.024101 193.0 103.039703 112.0 115.039902 73.0 131.034897 82.0 131.891907 24.0 136.260406 26.0 142.2771 25.0 143.035004 94.0 149.790207 26.0 163.060898 48.0 165.128799 56.0 189.130203 27.0 205.071899 103.0 207.139099 187.0 209.118301 406.0 225.150208 104.0 243.302505 29.0 251.128494 84.0 269.139404 999.0 327.021088 26.0 329.776611 25.0 595.258728 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353255 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 146.0466 Da; putative annotation: N/A; putative formula: C2H7N6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001794:GItube_RawData_HILICneg_QC_04:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353255 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353255 SCANS=31716 72.007401 33.0 100.002197 373.0 119.048599 999.0 130.065002 35.0 142.064697 231.0 145.027893 663.0 146.059296 45.0 147.0439 66.0 148.581497 32.0 157.075394 219.0 159.090698 66.0 176.069397 70.0 186.054901 289.0 193.048798 40.0 203.081207 62.0 229.060699 816.0 269.062805 46.0 305.128296 175.0 349.118988 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353256 PEPMASS=391.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 30.0 eV (delta mass: 240.0644 Da; putative annotation: N/A; putative formula: C12H16OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:5983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353256 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353256 SCANS=31717 53.9646 47.0 56.540501 47.0 59.013 183.0 59.781898 50.0 61.490799 51.0 61.987301 222.0 68.807899 48.0 71.012703 463.0 73.028503 69.0 74.023697 76.0 85.028503 118.0 89.023598 157.0 94.028198 63.0 100.038696 49.0 101.023499 85.0 102.715103 52.0 113.023697 64.0 114.055099 242.0 128.034103 255.0 129.037201 82.0 130.086304 78.0 131.034103 590.0 146.0448 147.0 155.457108 53.0 187.108994 212.0 223.107498 70.0 223.398193 53.0 227.139694 70.0 228.143097 60.0 229.156204 602.0 257.067688 67.0 271.165985 173.0 301.176697 102.0 302.694305 56.0 313.177399 65.0 331.185211 63.0 347.177094 78.0 387.638306 62.0 391.159302 87.0 391.234192 108.0 391.284607 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353257 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:26:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353257 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353257 SCANS=31718 71.014 220.0 83.599403 12.0 83.9627 11.0 85.029999 257.0 87.009201 16.0 89.025101 209.0 95.014801 180.0 95.370201 13.0 101.025398 138.0 111.893898 12.0 113.025703 999.0 119.035797 59.0 125.024498 13.0 143.035004 70.0 145.061798 17.0 161.044601 194.0 179.053802 113.0 187.105103 12.0 189.0867 62.0 208.022095 11.0 212.828705 13.0 221.066101 18.0 308.600891 11.0 323.096313 15.0 485.151215 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353258 PEPMASS=779.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 586.3861 Da; putative annotation: N/A; putative formula: C39H56P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:5803 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353258 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353258 SCANS=31719 56.972301 68.0 57.0331 89.0 57.554798 83.0 59.012501 417.0 59.0149 72.0 65.429199 66.0 71.012398 633.0 72.991699 214.0 75.007401 659.0 78.725899 81.0 79.590103 73.0 85.028099 956.0 85.554001 69.0 87.007698 107.0 89.022903 611.0 91.802101 186.0 95.012604 131.0 97.787697 76.0 99.0075 622.0 102.234497 94.0 111.635803 74.0 113.023003 818.0 116.927299 159.0 123.0438 79.0 133.028702 127.0 135.0439 999.0 161.023193 433.0 166.281296 92.0 179.033905 485.0 180.037796 101.0 181.811996 78.0 197.044601 122.0 237.055801 98.0 392.168915 88.0 409.354706 106.0 423.326996 302.0 469.327911 108.0 471.349304 470.0 585.38147 188.0 629.372375 143.0 670.014893 120.0 737.068909 135.0 779.42157 565.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353259 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:4014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353259 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353259 SCANS=31720 54.125599 35.0 55.3111 42.0 58.585701 36.0 81.553703 42.0 96.243103 37.0 99.055603 33.0 108.045799 154.0 110.0616 89.0 122.061798 609.0 136.041199 408.0 139.881302 35.0 140.669495 39.0 148.041199 563.0 154.051605 61.0 166.051697 67.0 210.617294 47.0 215.119598 43.0 226.308807 43.0 233.362198 37.0 259.110687 999.0 280.719086 41.0 291.136993 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353260 PEPMASS=220.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 2.033 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:133_p3_60min_VM_UR_Claudia_r1_DDA_NEG:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353260 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353260 SCANS=31721 55.6129 65.0 55.619099 106.0 55.621899 153.0 55.625198 160.0 55.628201 73.0 55.631001 204.0 55.633801 185.0 55.637501 183.0 55.643002 202.0 55.646099 179.0 55.649399 103.0 55.656799 104.0 55.6595 119.0 55.661999 156.0 55.6665 82.0 55.6703 108.0 55.6735 76.0 55.678799 86.0 55.6833 143.0 55.687401 65.0 55.6954 139.0 55.707401 97.0 55.7192 77.0 71.436996 85.0 71.442299 85.0 71.4506 103.0 71.454597 100.0 71.4599 138.0 71.4683 147.0 71.4739 67.0 71.4888 98.0 71.4953 100.0 71.508499 83.0 71.527 94.0 71.544403 77.0 82.273102 70.0 85.2248 117.0 95.1315 93.0 95.1381 72.0 95.146599 69.0 95.187103 67.0 120.123596 73.0 132.868896 66.0 147.0448 80.0 148.076706 132.0 176.071396 999.0 198.461304 84.0 198.544495 85.0 198.643204 68.0 200.022003 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353261 PEPMASS=244.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 95.0218 Da; putative annotation: N/A; putative formula: C2HN5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_25RM_BESC-307-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run853:scan:3710 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353261 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353261 SCANS=31722 54.183102 28.0 59.0131 292.0 71.013298 63.0 72.992897 32.0 87.008698 49.0 88.124298 31.0 89.0242 316.0 101.024399 595.0 113.024399 66.0 118.563499 37.0 119.035004 999.0 126.274597 32.0 131.982101 36.0 149.045395 63.0 174.992493 36.0 183.014404 34.0 191.055496 44.0 209.066605 525.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353262 PEPMASS=497.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 160.0581 Da; putative annotation: N/A; putative formula: C6H13N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353262 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353262 SCANS=31723 59.013802 29.0 68.995598 25.0 71.013397 11.0 72.927101 12.0 78.959 87.0 83.130402 12.0 85.0662 13.0 85.604401 11.0 88.876404 14.0 93.0345 32.0 96.969597 38.0 108.022102 31.0 113.061096 30.0 117.034698 47.0 119.050301 999.0 122.037498 128.0 123.045197 147.0 125.024597 35.0 138.438202 12.0 139.0401 15.0 145.029495 45.0 147.630997 13.0 163.040207 308.0 169.014297 35.0 177.056107 64.0 229.084702 15.0 266.848602 15.0 300.376892 15.0 427.728485 15.0 438.283203 16.0 445.818512 17.0 454.516205 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353263 PEPMASS=841.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 500.3368 Da; putative annotation: N/A; putative formula: C29H48N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:4689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353263 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353263 SCANS=31724 95.014603 75.0 113.022903 636.0 113.206398 78.0 114.026703 291.0 143.035202 138.0 143.310196 66.0 161.049606 138.0 179.055496 371.0 220.942505 170.0 245.002899 60.0 273.251587 69.0 291.908997 72.0 301.441986 69.0 317.140106 132.0 350.891998 69.0 371.259705 92.0 372.661499 69.0 393.312714 150.0 418.131104 141.0 449.247406 75.0 455.130798 86.0 455.315704 783.0 455.889801 66.0 456.329987 202.0 456.425903 112.0 458.433899 66.0 458.990387 83.0 473.102814 130.0 485.152496 75.0 485.312012 132.0 500.246307 104.0 517.338318 118.0 530.227783 92.0 575.202026 95.0 619.165588 60.0 667.813782 72.0 695.372681 132.0 709.870789 92.0 714.192688 124.0 751.405029 98.0 754.304382 81.0 763.479309 132.0 777.356201 141.0 795.41449 135.0 797.418091 112.0 800.23938 86.0 801.324219 121.0 840.41803 124.0 841.420288 999.0 841.92041 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353264 PEPMASS=439.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 288.2107 Da; putative annotation: N/A; putative formula: C18H29N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD3:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353264 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353264 SCANS=31725 59.012402 999.0 61.986698 38.0 71.012497 31.0 72.991699 13.0 75.007301 573.0 80.963898 82.0 92.660896 35.0 251.128006 10.0 287.203308 59.0 299.204407 65.0 317.212189 16.0 335.184387 31.0 343.229614 35.0 349.241791 40.0 357.135406 43.0 357.245392 73.0 359.224609 67.0 361.241486 15.0 363.216095 47.0 377.230804 99.0 379.249298 326.0 381.230804 11.0 391.251099 29.0 393.224609 126.0 393.269897 12.0 395.242004 58.0 421.268402 211.0 439.227997 594.0 439.271606 989.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353265 PEPMASS=645.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 466.2063 Da; putative annotation: N/A; putative formula: C21H30N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353265 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353265 SCANS=31726 59.0117 26.0 59.013302 273.0 63.028 20.0 69.218697 18.0 69.220703 29.0 71.013496 175.0 73.029099 28.0 81.0345 21.0 83.013702 40.0 85.029503 46.0 87.008797 84.0 89.024399 358.0 97.029701 58.0 97.066002 24.0 99.009003 21.0 101.024597 355.0 113.024597 168.0 119.035103 142.0 125.024498 144.0 125.097298 882.0 143.035202 89.0 161.0457 90.0 169.087296 46.0 179.056305 90.0 187.097702 248.0 201.113495 762.0 221.067001 22.0 235.082596 186.0 245.066803 11.0 253.093201 30.0 261.134705 22.0 263.077209 37.0 287.077911 37.0 305.088409 44.0 397.13559 999.0 415.146301 328.0 567.230286 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353266 PEPMASS=471.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Iodo-7-methoxy-1H-pyrrolo[2,3-c]pyridine (delta mass: 198.6653 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_064:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353266 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353266 SCANS=31727 98.287498 62.0 98.831398 63.0 126.904999 999.0 142.712494 63.0 172.941101 65.0 174.103699 74.0 272.943115 72.0 295.769409 77.0 344.715088 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353267 PEPMASS=537.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 168.0945 Da; putative annotation: N/A; putative formula: C13H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ116_neg_1:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353267 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353267 SCANS=31728 57.0336 227.0 59.012798 449.0 69.0336 95.0 71.012703 134.0 72.992203 296.0 73.028503 261.0 74.765602 80.0 83.049301 181.0 85.028603 223.0 87.007896 256.0 96.959 224.0 97.028397 149.0 99.044098 153.0 101.022903 127.0 109.064697 127.0 111.007797 141.0 111.044502 181.0 112.0075 77.0 113.023399 129.0 116.928596 103.0 121.064903 184.0 123.080803 112.0 125.023499 111.0 125.060303 120.0 127.0392 105.0 137.060303 86.0 139.002899 76.0 139.075699 86.0 151.040207 86.0 151.075607 151.0 153.054901 104.0 173.0979 86.0 179.070404 85.0 185.096603 81.0 191.071899 88.0 195.065308 107.0 203.108994 86.0 207.103806 86.0 225.180496 150.0 251.332596 84.0 275.132294 82.0 387.220093 106.0 396.105896 110.0 413.194 109.0 449.2229 154.0 467.435211 96.0 475.200104 121.0 493.212006 246.0 519.158386 80.0 537.19458 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353268 PEPMASS=491.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 298.1934 Da; putative annotation: N/A; putative formula: C20H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090695:1_Palsa_ext2:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353268 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353268 SCANS=31729 57.033401 233.0 59.012901 525.0 71.012802 181.0 71.048897 97.0 72.991997 268.0 73.028297 209.0 83.049004 126.0 85.028397 148.0 87.007698 254.0 95.048897 104.0 97.064598 100.0 99.007202 93.0 99.044098 133.0 109.064499 150.0 111.044098 144.0 111.080803 98.0 113.023804 116.0 115.919502 150.0 116.927399 134.0 121.064903 165.0 123.080597 148.0 135.080399 149.0 137.059799 125.0 139.075104 100.0 149.060699 114.0 149.095505 108.0 151.075302 186.0 163.076004 101.0 163.111099 90.0 191.106506 95.0 205.123306 135.0 207.103104 110.0 218.559906 506.0 273.147888 102.0 313.180786 107.0 315.194305 95.0 323.198486 97.0 341.212585 118.0 357.209991 96.0 359.223785 117.0 367.228485 182.0 373.203186 89.0 375.176788 90.0 385.196289 153.0 385.243408 137.0 403.207886 149.0 429.227386 286.0 447.18631 109.0 447.245392 420.0 491.226501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353269 PEPMASS=395.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 52.031 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CY:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353269 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353269 SCANS=31730 57.246399 24.0 60.9921 160.0 67.099403 25.0 68.384697 28.0 69.033401 77.0 71.012604 73.0 73.028603 51.0 74.003502 30.0 79.017799 469.0 81.033501 285.0 83.012802 71.0 83.049004 57.0 83.415497 27.0 85.028297 199.0 85.999802 41.0 97.028198 247.0 99.0075 202.0 111.007599 75.0 111.043999 932.0 113.023003 28.0 115.038902 160.0 125.044502 25.0 129.018295 135.0 129.054993 45.0 141.018295 50.0 146.937698 63.0 147.065399 250.0 155.103607 30.0 173.0448 999.0 173.060104 21.0 190.927795 29.0 191.054398 34.0 222.962799 55.0 228.834305 26.0 369.084686 27.0 395.155609 499.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353270 PEPMASS=323.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 130.0788 Da; putative annotation: N/A; putative formula: C10H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S01_neg_2:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353270 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353270 SCANS=31731 57.0336 182.0 59.012901 328.0 69.0336 99.0 71.012901 146.0 72.992104 145.0 83.049301 137.0 85.028503 187.0 87.007698 154.0 97.028603 159.0 99.044296 99.0 109.065201 101.0 111.044502 202.0 123.044601 200.0 125.023598 99.0 125.059799 164.0 133.065201 94.0 137.059998 182.0 139.039001 106.0 139.075302 113.0 147.080597 100.0 149.096603 95.0 151.0755 154.0 163.075897 158.0 163.110992 101.0 165.055099 98.0 173.097107 154.0 175.076096 141.0 175.111694 117.0 177.0914 125.0 189.091003 120.0 191.071106 105.0 191.107193 268.0 193.087006 134.0 207.102402 129.0 217.086304 158.0 217.122696 376.0 218.599197 183.0 218.625 98.0 219.103302 211.0 233.118698 101.0 235.098206 159.0 235.133698 133.0 243.1026 148.0 261.113586 267.0 279.087311 112.0 279.124298 337.0 305.104401 125.0 323.075806 320.0 323.11441 999.0 323.151215 393.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353271 PEPMASS=387.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 150.0318 Da; putative annotation: N/A; putative formula: C8H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ119_neg_1:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353271 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353271 SCANS=31732 57.0336 214.0 59.013 421.0 69.033699 199.0 71.0131 254.0 72.992203 265.0 73.028603 280.0 80.964401 212.0 83.049103 227.0 85.028801 217.0 87.007896 401.0 96.959 408.0 97.0289 235.0 99.044098 145.0 101.023499 188.0 107.0495 213.0 107.320297 134.0 109.065102 176.0 111.043999 247.0 113.023697 161.0 123.044403 216.0 125.023903 222.0 125.059998 243.0 127.0392 203.0 130.205093 134.0 137.060303 171.0 139.038895 182.0 149.059296 191.0 149.0961 204.0 151.076401 185.0 160.842102 208.0 161.095596 144.0 165.055099 161.0 167.0354 199.0 175.113098 212.0 177.054504 179.0 193.086197 178.0 219.102997 193.0 225.080505 303.0 237.113693 223.0 325.090912 293.0 343.097198 314.0 343.14151 190.0 387.084412 999.0 387.13559 448.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353272 PEPMASS=110.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 1.9894 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:5083 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353272 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353272 SCANS=31733 56.531799 57.0 58.028702 137.0 58.217602 55.0 63.785599 60.0 65.013298 100.0 65.882202 59.0 66.008598 488.0 66.024597 60.0 67.028999 197.0 67.630898 56.0 68.013 701.0 68.026199 98.0 68.032402 238.0 68.325203 56.0 70.007301 57.0 74.484398 77.0 75.456001 58.0 77.235001 67.0 82.028702 186.0 82.039902 691.0 82.251198 59.0 83.032097 91.0 88.557999 60.0 90.044197 55.0 91.740997 54.0 93.259102 59.0 97.0578 67.0 108.034897 68.0 108.059402 68.0 110.023598 204.0 110.034698 430.0 110.042801 147.0 110.071098 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353273 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 13.9949 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-15V:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353273 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353273 SCANS=31734 71.014999 51.0 89.024101 25.0 89.0298 89.0 100.007202 54.0 101.022797 163.0 113.0243 122.0 113.035896 57.0 131.033798 62.0 132.045898 15.0 134.036804 273.0 143.040802 81.0 149.059998 99.0 150.055496 50.0 161.0439 86.0 174.953293 80.0 175.059296 18.0 175.076096 54.0 178.022003 144.0 179.031296 54.0 192.912094 19.0 193.050598 636.0 193.070908 999.0 193.093399 75.0 193.115005 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353274 PEPMASS=842.705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 691.6439 Da; putative annotation: N/A; putative formula: C40H81N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:7276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353274 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353274 SCANS=31735 89.023598 999.0 90.610397 104.0 101.023399 946.0 113.023598 469.0 119.034203 209.0 133.049698 118.0 137.667099 113.0 152.995407 294.0 211.411301 140.0 213.660004 107.0 282.278015 231.0 283.264191 252.0 284.268799 120.0 305.056213 295.0 337.311096 152.0 351.364502 175.0 560.461487 143.0 640.407288 119.0 662.64209 527.0 680.656372 167.0 748.996399 146.0 769.997375 133.0 811.420227 158.0 838.777588 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353275 PEPMASS=431.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.1509 Da; putative annotation: N/A; putative formula: C14H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353275 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353275 SCANS=31736 55.017502 65.0 57.033199 60.0 59.0098 68.0 59.012501 860.0 60.269402 38.0 61.9869 131.0 67.039597 36.0 71.012398 839.0 72.9916 125.0 73.028099 239.0 75.007103 56.0 76.530098 45.0 83.012299 140.0 85.028 554.0 87.007301 73.0 89.022903 767.0 91.797798 74.0 91.802696 50.0 93.033096 41.0 95.012199 85.0 97.027901 85.0 99.007301 134.0 101.023003 999.0 102.278397 52.0 109.028198 105.0 113.023003 602.0 119.033501 210.0 133.003296 43.0 135.044296 100.0 138.067703 60.0 139.075302 52.0 144.1129 74.0 151.075104 144.0 152.083206 275.0 153.091003 687.0 159.028793 58.0 161.023895 212.0 161.043594 205.0 162.026505 184.0 164.614197 46.0 178.558899 44.0 179.033905 97.0 205.122803 309.0 213.088898 48.0 223.133804 102.0 267.103394 50.0 269.104095 103.0 300.090607 63.0 311.092987 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353276 PEPMASS=466.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 256.0942 Da; putative annotation: N/A; putative formula: C12H16O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353276 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353276 SCANS=31737 87.007301 15.0 92.024902 13.0 93.032997 492.0 95.012398 19.0 98.023102 18.0 108.020203 229.0 114.017799 11.0 118.028099 14.0 119.048798 65.0 120.019897 12.0 121.028099 355.0 123.043503 13.0 126.018097 15.0 136.014999 11.0 137.023102 25.0 140.033905 15.0 148.039093 19.0 149.023193 999.0 164.070496 17.0 174.031494 17.0 174.054794 22.0 175.026199 13.0 190.049896 59.0 192.0298 20.0 192.065796 52.0 193.013397 14.0 193.068802 12.0 217.037094 15.0 218.045593 33.0 345.134399 26.0 448.160889 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353277 PEPMASS=303.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ66_neg_1:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353277 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353277 SCANS=31738 57.033401 157.0 59.012901 406.0 71.012901 148.0 72.992104 452.0 73.028603 337.0 75.007698 115.0 79.956398 108.0 80.964203 273.0 85.028503 271.0 87.007698 530.0 87.044098 142.0 89.0233 118.0 97.028503 113.0 99.0075 117.0 99.044098 179.0 101.023399 114.0 109.065002 121.0 111.044197 143.0 113.023399 117.0 113.059799 103.0 115.0392 175.0 123.044197 148.0 125.059898 223.0 127.075798 122.0 135.080704 103.0 139.039902 106.0 139.075699 139.0 141.054901 107.0 147.028702 105.0 153.054794 154.0 153.0914 294.0 169.086395 152.0 171.064606 109.0 179.070908 105.0 179.107498 185.0 197.081802 185.0 197.117493 225.0 213.076096 112.0 215.071198 161.0 219.879303 377.0 223.096802 149.0 241.107697 428.0 259.063202 119.0 259.120514 363.0 267.085999 118.0 285.060303 174.0 285.097809 288.0 303.052002 122.0 303.106903 999.0 303.148102 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353278 PEPMASS=459.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 248.1059 Da; putative annotation: N/A; putative formula: C15H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353278 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353278 SCANS=31739 57.0336 342.0 59.013 759.0 71.013 464.0 72.992203 608.0 73.028603 999.0 75.007896 550.0 81.837997 201.0 83.012802 217.0 83.0494 239.0 85.028603 614.0 87.007599 762.0 87.044197 251.0 89.023804 210.0 95.049202 323.0 97.028397 307.0 99.007698 287.0 99.044197 286.0 101.023598 333.0 109.029099 318.0 111.044098 442.0 113.023697 438.0 113.059898 263.0 115.038902 342.0 117.018303 250.0 121.065002 289.0 123.044502 356.0 125.023903 385.0 125.0597 430.0 127.0392 425.0 135.044006 253.0 137.059998 320.0 139.075897 220.0 149.059799 208.0 151.076294 195.0 153.054596 260.0 155.070694 206.0 161.059998 186.0 163.075607 328.0 165.054993 252.0 165.0914 195.0 169.050293 227.0 175.076294 209.0 181.050598 217.0 191.070496 208.0 205.086197 227.0 219.928299 398.0 219.953903 879.0 247.097595 188.0 342.062103 186.0 459.182587 646.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353279 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 334.1421 Da; putative annotation: N/A; putative formula: C11H22N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353279 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353279 SCANS=31740 57.033699 287.0 59.012798 559.0 69.0336 200.0 71.013 251.0 72.992203 413.0 73.028603 482.0 75.007797 280.0 81.033897 192.0 82.6418 127.0 83.012901 168.0 85.028603 424.0 87.007797 396.0 87.0438 132.0 89.023598 147.0 95.049599 157.0 97.028397 277.0 99.0075 211.0 99.044601 210.0 101.023003 175.0 107.049103 161.0 109.028801 218.0 111.044098 146.0 112.984802 162.0 113.023499 142.0 113.060097 150.0 115.0392 208.0 116.927696 246.0 123.044403 172.0 125.023399 213.0 125.059998 227.0 127.0392 246.0 129.018204 254.0 135.044998 131.0 137.060303 232.0 139.075897 139.0 141.018295 130.0 149.060104 162.0 151.039597 163.0 153.055206 150.0 160.841599 176.0 162.8396 129.0 163.075195 185.0 173.043701 159.0 179.071304 140.0 218.865402 999.0 233.066498 152.0 303.142487 157.0 479.193512 253.0 525.147827 247.0 525.210571 315.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353280 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 100.0547 Da; putative annotation: N/A; putative formula: C4H9N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_C2:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353280 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353280 SCANS=31741 59.013302 227.0 62.179401 48.0 71.013702 96.0 72.573997 56.0 73.029198 83.0 81.911003 65.0 85.007698 91.0 85.029198 75.0 88.128403 58.0 89.024399 70.0 94.871498 60.0 99.045403 85.0 107.223503 54.0 109.0298 76.0 113.024399 88.0 121.029999 114.0 123.045403 60.0 125.025299 95.0 153.056305 104.0 156.796997 61.0 159.046204 64.0 160.283905 62.0 179.036499 78.0 181.016205 102.0 191.035202 74.0 196.038498 110.0 197.045395 737.0 211.043503 82.0 211.062103 136.0 212.253204 56.0 239.055893 999.0 255.066406 70.0 299.079102 211.0 315.085693 81.0 337.823914 67.0 359.07901 163.0 359.116608 117.0 359.209808 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353281 PEPMASS=623.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 282.1264 Da; putative annotation: N/A; putative formula: C11H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_5:scan:3965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353281 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353281 SCANS=31742 55.017799 147.0 59.013 199.0 59.2733 138.0 69.033501 159.0 69.490997 117.0 71.012497 135.0 72.992203 144.0 73.028503 981.0 75.008003 201.0 78.917801 195.0 78.957901 377.0 79.956398 434.0 80.915901 167.0 80.964104 999.0 81.0336 244.0 85.028297 228.0 85.0644 122.0 87.007599 195.0 87.043999 159.0 95.048897 171.0 96.968201 162.0 97.027603 163.0 97.999496 144.0 99.0075 232.0 101.023201 205.0 111.007401 179.0 111.044197 223.0 113.059601 134.0 116.392601 128.0 116.927498 182.0 119.267998 125.0 123.044601 131.0 126.903801 177.0 139.039597 127.0 149.060699 169.0 151.039093 159.0 160.841003 179.0 173.0952 125.0 175.075195 150.0 225.747192 182.0 299.129913 168.0 580.078674 139.0 623.223877 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353282 PEPMASS=332.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 164.032 Da; putative annotation: N/A; putative formula: C5H8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353282 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353282 SCANS=31743 54.9599 23.0 62.8578 27.0 63.2598 30.0 64.7827 31.0 68.013496 47.0 71.0131 30.0 81.034401 42.0 83.050201 38.0 84.008598 42.0 94.758904 36.0 102.401703 36.0 108.044998 40.0 109.029198 44.0 110.024498 50.0 112.040199 37.0 120.044899 32.0 122.0243 38.0 122.061401 82.0 123.032501 104.0 124.040298 89.0 136.077393 31.0 138.019302 41.0 138.056107 107.0 150.055496 53.0 151.028198 49.0 152.035202 449.0 152.071594 344.0 154.0504 38.0 181.038101 40.0 182.045105 52.0 194.045502 300.0 302.088898 79.0 314.088104 999.0 332.098907 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353283 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 302.1161 Da; putative annotation: N/A; putative formula: C10H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353283 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353283 SCANS=31744 57.0336 371.0 59.012798 669.0 69.033798 275.0 71.012802 386.0 72.992104 708.0 73.028397 999.0 75.007698 514.0 81.033401 242.0 83.049202 223.0 85.028503 352.0 87.007698 423.0 95.0494 242.0 97.028297 515.0 99.007797 342.0 99.044197 402.0 101.023598 399.0 107.049301 205.0 109.028603 229.0 109.064796 194.0 111.007797 260.0 111.044098 348.0 113.023598 282.0 115.039497 197.0 116.927498 193.0 121.064903 234.0 123.044502 369.0 125.023598 265.0 125.059898 238.0 127.039001 237.0 129.018402 288.0 137.059998 284.0 139.0392 295.0 141.055405 198.0 149.059906 280.0 151.039505 329.0 153.055099 277.0 163.076004 395.0 165.055099 237.0 177.055298 239.0 179.071198 209.0 187.076202 237.0 191.071793 253.0 201.091904 233.0 219.067001 213.0 219.736801 516.0 219.763107 198.0 243.100403 201.0 301.106812 198.0 303.156799 232.0 497.184509 874.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353284 PEPMASS=188.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-HYDROXYINDOLE (delta mass: 55.9864 Da; putative annotation: N/A; putative formula: CN2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0058_MX746106_negBA_11-011:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353284 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353284 SCANS=31745 41.0009 254.0 41.997799 121.0 89.0298 220.0 118.027 304.0 131.035706 374.0 132.048904 161.0 133.022507 215.0 160.039093 999.0 188.026306 480.0 188.036194 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353285 PEPMASS=285.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 136.0887 Da; putative annotation: N/A; putative formula: C9H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353285 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353285 SCANS=31746 57.033298 267.0 58.004601 111.0 59.012501 530.0 71.012199 228.0 72.991402 53.0 75.007599 220.0 79.956001 51.0 85.028099 82.0 85.064499 68.0 101.023003 96.0 103.646599 44.0 105.017799 187.0 108.020103 186.0 109.064903 54.0 111.080002 84.0 121.0644 68.0 123.079597 81.0 125.059196 127.0 135.079498 50.0 137.022202 67.0 139.075104 565.0 139.111893 47.0 149.058899 74.0 167.070297 364.0 183.101501 999.0 195.102402 59.0 197.080994 247.0 197.117203 792.0 225.112503 690.0 237.112701 86.0 237.149307 102.0 239.164795 84.0 255.125107 70.0 285.06311 47.0 285.099915 89.0 285.134613 273.0 285.170288 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353286 PEPMASS=223.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 58.068 Da; putative annotation: N/A; putative formula: CH6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353286 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353286 SCANS=31747 55.020401 35.0 59.014702 34.0 66.036102 39.0 72.993301 135.0 75.009399 26.0 81.035103 64.0 83.012199 11.0 85.028603 221.0 87.006599 28.0 94.029099 999.0 99.007202 56.0 113.024803 28.0 117.021797 19.0 125.023499 292.0 128.074402 27.0 129.019699 497.0 143.036697 53.0 147.029297 137.0 161.046097 30.0 205.033997 156.0 223.047501 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353287 PEPMASS=405.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 63.9886 Da; putative annotation: N/A; putative formula: C4HO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL7_neg-milk:scan:3348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353287 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353287 SCANS=31748 57.0327 81.0 59.010899 189.0 61.985001 284.0 62.9893 95.0 63.989201 95.0 65.132004 81.0 71.014 189.0 71.490898 81.0 72.989998 81.0 85.027199 284.0 87.0084 189.0 89.023003 794.0 96.0159 81.0 97.029297 81.0 99.007797 95.0 101.020401 284.0 103.053299 81.0 112.6754 95.0 113.0233 999.0 114.055099 81.0 115.043297 95.0 116.320503 81.0 116.841003 81.0 117.017303 81.0 119.034203 189.0 131.031998 95.0 139.024994 189.0 141.015503 95.0 147.029602 95.0 149.045502 189.0 159.029999 95.0 161.044296 379.0 177.038895 95.0 179.054794 521.0 179.668396 81.0 182.036499 95.0 182.300095 81.0 183.037094 81.0 184.031006 95.0 189.046402 81.0 201.025101 95.0 206.114105 81.0 217.043701 81.0 225.056503 81.0 240.959 81.0 248.985199 95.0 255.082703 189.0 282.988495 81.0 302.012604 81.0 405.079102 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353288 PEPMASS=921.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 742.4331 Da; putative annotation: N/A; putative formula: C39H66O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088845:HFD2:scan:4889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353288 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353288 SCANS=31749 66.626801 23.0 71.012497 174.0 73.848503 26.0 74.805702 23.0 75.007301 132.0 77.998901 30.0 85.028297 176.0 89.0233 304.0 89.4021 24.0 95.012497 31.0 99.007797 167.0 101.023399 263.0 101.407898 26.0 102.391197 32.0 102.522003 24.0 113.023399 231.0 119.033997 204.0 125.023804 56.0 139.002106 50.0 142.219803 25.0 156.675705 27.0 157.012894 61.0 161.044693 106.0 177.509293 27.0 179.053497 35.0 381.167297 28.0 405.268402 42.0 498.2341 30.0 513.290527 242.0 514.292725 184.0 515.30658 783.0 603.641418 30.0 628.028992 30.0 921.482483 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353289 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_148NEG:scan:5143 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353289 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353289 SCANS=31750 51.379601 72.0 56.340099 74.0 56.417198 76.0 58.310799 91.0 72.855103 65.0 79.130501 70.0 92.103302 68.0 127.871002 143.0 133.235703 74.0 134.061996 999.0 138.004105 69.0 139.384995 72.0 144.958801 74.0 147.084305 75.0 148.027802 67.0 148.077393 116.0 151.977707 72.0 161.048904 142.0 162.057297 154.0 168.400497 70.0 172.421097 72.0 175.146393 70.0 176.072006 83.0 189.044693 494.0 196.287292 73.0 197.121399 67.0 204.067902 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353290 PEPMASS=792.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 631.5437 Da; putative annotation: N/A; putative formula: C42H69N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SPC-WM_n:scan:6166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353290 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353290 SCANS=31751 83.0131 40.0 83.109001 27.0 85.028503 103.0 87.007896 70.0 89.023697 999.0 95.013 63.0 101.016296 63.0 101.023598 909.0 113.015297 38.0 113.023697 417.0 115.4478 27.0 119.033897 180.0 125.023697 33.0 131.033401 52.0 143.033493 66.0 161.044495 46.0 179.055405 48.0 237.222107 35.0 281.248199 102.0 305.051208 104.0 335.292206 42.0 351.324799 55.0 359.296112 182.0 360.299713 177.0 361.301514 94.0 376.357208 60.0 632.598389 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353291 PEPMASS=162.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 13.7971 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:40-1:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353291 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353291 SCANS=31752 55.018902 20.0 57.0345 45.0 59.013901 126.0 69.0345 12.0 71.013901 353.0 73.029602 129.0 83.014 178.0 85.029701 169.0 89.024597 47.0 97.029404 43.0 101.024498 999.0 113.024498 395.0 119.050697 20.0 125.025101 15.0 131.035294 84.0 134.971207 11.0 136.004501 12.0 136.014893 12.0 143.033905 12.0 162.8414 776.0 163.015198 15.0 163.0616 494.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353292 PEPMASS=658.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Bisdemethoxycurcumin (delta mass: 351.2633 Da; putative annotation: N/A; putative formula: C18H33N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix501_neg_CE90:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353292 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353292 SCANS=31753 50.509602 54.0 52.0187 98.0 56.049999 298.0 58.0294 112.0 58.315498 55.0 59.758701 68.0 66.034698 89.0 68.050201 72.0 70.029503 168.0 82.722099 69.0 85.331802 63.0 87.056297 64.0 92.050499 952.0 94.0298 78.0 98.024803 76.0 101.039902 65.0 115.055397 93.0 115.241203 61.0 117.045799 999.0 119.061401 235.0 126.092697 77.0 128.050598 187.0 130.042099 61.0 134.082306 71.0 145.066193 60.0 174.241104 64.0 186.153 60.0 246.681702 64.0 307.100494 64.0 473.480591 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353293 PEPMASS=319.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin (delta mass: 70.0423 Da; putative annotation: N/A; putative formula: C4H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2105667_NEG:scan:3700 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353293 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353293 SCANS=31754 53.7743 68.0 55.041599 78.0 55.286499 73.0 57.0341 73.0 59.013401 136.0 62.146702 82.0 66.947899 77.0 73.487099 70.0 74.360397 77.0 94.982002 68.0 106.2714 75.0 106.527901 74.0 109.065697 86.0 110.024399 75.0 135.209198 82.0 137.061005 83.0 139.816895 69.0 181.890594 79.0 187.076706 88.0 187.112396 123.0 189.055298 81.0 201.842606 83.0 203.108002 133.0 208.629395 122.0 208.640503 140.0 213.128799 261.0 218.053101 80.0 231.066299 130.0 231.102707 281.0 231.139404 780.0 233.119095 113.0 247.133606 131.0 257.082703 123.0 257.118591 225.0 257.155212 167.0 275.056488 131.0 275.092285 288.0 275.129395 744.0 275.16571 215.0 293.654297 79.0 301.619507 149.0 319.083191 202.0 319.119202 999.0 319.155304 546.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353294 PEPMASS=834.682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 673.6362 Da; putative annotation: N/A; putative formula: C44H83NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SFG-WM_n:scan:6636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353294 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353294 SCANS=31755 78.958 42.0 83.012703 63.0 85.0093 30.0 85.028297 92.0 86.7668 33.0 87.007599 38.0 89.023499 999.0 95.012497 67.0 97.028297 35.0 101.023399 988.0 113.023499 554.0 119.034103 218.0 125.022797 48.0 127.2612 32.0 128.194702 30.0 133.4758 34.0 143.034302 71.0 145.030106 52.0 149.044296 38.0 152.995102 49.0 161.044495 30.0 187.040894 32.0 209.250107 27.0 281.2453 42.0 283.262787 113.0 288.445892 29.0 305.032501 67.0 305.065491 36.0 391.357788 69.0 393.375092 54.0 416.386414 43.0 418.406891 59.0 617.461121 34.0 672.628784 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353295 PEPMASS=309.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 84.0478 Da; putative annotation: N/A; putative formula: C5H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353295 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353295 SCANS=31756 57.033699 86.0 59.013 240.0 71.012802 113.0 72.991997 74.0 73.028702 110.0 78.958199 82.0 80.964203 83.0 83.049202 58.0 85.028603 184.0 87.007896 163.0 95.0495 53.0 101.023598 102.0 107.049004 58.0 110.023499 52.0 111.007896 65.0 111.043701 71.0 112.039703 102.0 113.023598 87.0 122.060097 58.0 123.044701 51.0 124.039803 104.0 137.059998 50.0 138.054901 57.0 138.793503 47.0 140.070801 94.0 141.837204 45.0 150.055496 86.0 152.070404 69.0 159.080994 113.0 162.092499 63.0 177.091293 74.0 178.086502 55.0 178.123703 105.0 185.097794 74.0 188.689407 46.0 190.088196 63.0 203.106506 102.0 204.102402 56.0 219.573502 338.0 221.095596 64.0 221.129395 135.0 222.114395 94.0 231.703705 48.0 233.091599 75.0 247.108795 159.0 265.119385 361.0 303.140503 65.0 309.061798 100.0 309.106689 999.0 309.142487 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353296 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 102.0314 Da; putative annotation: N/A; putative formula: C4H6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_F11:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353296 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353296 SCANS=31757 59.013 231.0 59.100899 145.0 59.745899 137.0 71.013 114.0 85.007202 119.0 85.251701 106.0 95.012901 139.0 99.169296 119.0 101.024399 199.0 169.086197 176.0 295.134613 218.0 313.144196 945.0 336.100708 161.0 382.633911 153.0 452.956787 143.0 475.196198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353297 PEPMASS=238.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine (delta mass: 72.0572 Da; putative annotation: N/A; putative formula: C4H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep1:scan:8699 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353297 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353297 SCANS=31758 57.172699 78.0 76.004402 73.0 80.093399 82.0 94.029198 85.0 101.723396 73.0 110.874298 70.0 123.031601 999.0 124.039101 79.0 137.047501 554.0 147.956696 121.0 166.095505 127.0 193.100006 141.0 194.082504 120.0 194.118805 696.0 194.154999 218.0 238.108795 339.0 238.144608 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353298 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 129.0786 Da; putative annotation: N/A; putative formula: C6H11NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353298 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353298 SCANS=31759 52.745701 16.0 59.012798 66.0 71.012703 37.0 73.027901 18.0 75.007896 20.0 78.958199 26.0 87.938202 16.0 89.023399 515.0 96.9683 24.0 101.022903 46.0 104.034203 55.0 116.033798 23.0 128.034302 999.0 128.043396 13.0 129.018005 79.0 129.037506 43.0 130.0215 40.0 130.038498 77.0 130.049805 47.0 145.096802 33.0 146.0448 92.0 146.081497 134.0 146.101105 32.0 158.977997 25.0 159.029205 22.0 211.009598 23.0 218.005997 26.0 218.066406 20.0 221.095703 32.0 236.016006 55.0 306.192596 21.0 308.038513 48.0 308.091614 22.0 308.135498 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353299 PEPMASS=281.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromotryptamine (delta mass: 44.2472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:8665 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353299 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353299 SCANS=31760 53.929501 26.0 60.899601 26.0 65.537697 25.0 71.673302 24.0 74.024498 140.0 78.918602 999.0 96.960098 33.0 100.933502 45.0 104.928802 33.0 193.961304 553.0 207.9785 32.0 219.977097 215.0 237.002808 62.0 280.993896 103.0 281.249695 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353300 PEPMASS=615.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 310.2323 Da; putative annotation: N/A; putative formula: C19H34OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS3487:MMNEG_AX5T2:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353300 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353300 SCANS=31761 225.074097 48.0 229.196106 68.0 242.0793 26.0 284.243805 43.0 285.243896 43.0 286.252686 43.0 327.230591 94.0 328.235901 98.0 329.239288 62.0 330.243805 58.0 553.31189 187.0 554.312012 147.0 554.327026 10.0 555.320618 999.0 615.345093 179.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353301 PEPMASS=751.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 590.3661 Da; putative annotation: N/A; putative formula: C43H46N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_16:scan:3351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353301 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353301 SCANS=31762 59.012402 943.0 69.033096 53.0 71.012398 394.0 72.991699 22.0 73.028099 117.0 81.033096 41.0 83.012398 127.0 85.028 165.0 87.007202 207.0 87.0438 36.0 89.023003 102.0 95.012497 62.0 97.028198 96.0 99.007301 102.0 101.016502 22.0 101.023003 358.0 101.029602 22.0 111.0075 19.0 112.014999 25.0 113.023003 296.0 113.059402 39.0 115.038803 35.0 119.033897 55.0 124.015297 352.0 125.023102 552.0 127.038803 23.0 131.070099 275.0 139.038605 22.0 143.0336 122.0 161.044403 52.0 251.238907 27.0 271.227692 999.0 285.243195 58.0 313.237091 34.0 337.238495 28.0 379.249512 64.0 397.259888 43.0 415.270111 403.0 433.280487 542.0 457.281494 78.0 475.291595 306.0 517.303284 24.0 559.309692 57.0 577.323303 221.0 595.3349 147.0 619.333008 598.0 637.344299 761.0 679.354004 485.0 733.404419 45.0 751.40802 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353302 PEPMASS=313.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 134.0578 Da; putative annotation: N/A; putative formula: C5H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:4-SEN12c:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353302 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353302 SCANS=31763 51.554501 70.0 59.0121 96.0 63.402699 85.0 71.012199 185.0 84.511803 87.0 89.022903 196.0 101.022903 263.0 103.282799 85.0 119.033501 126.0 134.045807 999.0 135.050293 554.0 154.184799 95.0 156.962906 102.0 161.044006 140.0 267.109802 129.0 313.108612 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353303 PEPMASS=429.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Asp-Ala (delta mass: 226.1684 Da; putative annotation: N/A; putative formula: C12H22N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:57:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353303 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353303 SCANS=31764 70.0299 25.0 84.951797 10.0 87.0569 25.0 88.041 999.0 96.010002 238.0 98.025703 295.0 113.037102 83.0 114.020897 22.0 116.073402 10.0 124.028503 21.0 130.087799 27.0 131.046494 69.0 138.092606 17.0 139.087799 35.0 140.070908 13.0 141.067703 10.0 155.081802 39.0 155.118195 73.0 157.133698 39.0 166.085907 51.0 181.096298 21.0 183.112396 25.0 201.123199 173.0 209.091507 31.0 225.160294 68.0 227.103699 22.0 350.208313 49.0 394.198486 965.0 411.225189 157.0 412.20929 18.0 429.234802 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353304 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 188.1202 Da; putative annotation: N/A; putative formula: C13H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F4_neg:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353304 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353304 SCANS=31765 57.033501 121.0 59.012901 229.0 61.987301 89.0 71.012901 122.0 71.049202 80.0 73.028503 189.0 81.0336 88.0 83.0494 119.0 85.028397 244.0 87.008003 70.0 88.298798 73.0 93.283096 72.0 99.044296 108.0 109.065201 77.0 111.0439 189.0 111.080902 70.0 112.984802 332.0 123.043999 130.0 123.080902 82.0 125.059402 129.0 135.081406 84.0 137.060104 122.0 149.096695 107.0 151.076004 157.0 175.112793 71.0 179.071594 74.0 188.556396 73.0 205.121796 80.0 217.122498 80.0 221.4608 142.0 221.481796 132.0 230.192596 73.0 243.139496 180.0 247.133499 79.0 261.147186 82.0 277.144287 108.0 287.129303 138.0 289.145111 131.0 301.181488 107.0 305.139191 159.0 307.156006 105.0 321.173187 88.0 323.148499 189.0 337.163696 123.0 337.203186 154.0 345.173889 95.0 363.185303 107.0 365.198486 98.0 381.145905 91.0 381.196808 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353305 PEPMASS=207.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Nitro-1H-indole-2-carboxylic acid (delta mass: 2.0255 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D_151NEG:scan:2176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353305 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353305 SCANS=31766 50.925301 83.0 57.538601 87.0 59.791801 78.0 60.179298 89.0 66.396797 80.0 73.0299 513.0 74.255798 82.0 77.545303 90.0 91.6931 89.0 97.329498 95.0 100.208397 93.0 122.048401 92.0 139.753403 81.0 152.809296 103.0 161.0466 999.0 161.748703 103.0 162.662292 102.0 165.399506 105.0 171.881805 112.0 205.028397 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353306 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 182.0943 Da; putative annotation: N/A; putative formula: C10H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353306 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353306 SCANS=31767 53.237499 70.0 57.033501 122.0 59.012699 187.0 62.297901 64.0 71.012703 183.0 72.992203 429.0 73.028503 203.0 75.007698 368.0 79.956398 108.0 80.964104 190.0 85.028397 208.0 87.007698 374.0 87.044403 121.0 90.069397 73.0 97.028198 77.0 99.044296 117.0 99.148201 82.0 101.023598 198.0 109.028503 124.0 111.007797 88.0 111.0439 169.0 113.023804 129.0 113.059898 79.0 117.018799 106.0 123.044701 128.0 123.080704 78.0 125.060303 153.0 137.060196 133.0 139.037994 77.0 139.075195 96.0 153.054794 94.0 153.0923 104.0 169.050003 78.0 179.071106 102.0 181.086502 85.0 220.123199 104.0 220.149307 368.0 236.867294 73.0 265.119904 73.0 301.130005 84.0 311.083893 97.0 311.121796 471.0 315.098999 151.0 323.872986 78.0 329.084015 101.0 329.123901 199.0 347.086914 235.0 347.133698 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353307 PEPMASS=842.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.6583 Da; putative annotation: N/A; putative formula: C41H85N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353307 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353307 SCANS=31768 78.958504 133.0 79.989799 69.0 85.028297 78.0 89.023697 999.0 101.017097 112.0 101.023697 974.0 113.023598 499.0 119.034103 266.0 124.371399 67.0 125.083199 76.0 129.974106 64.0 131.034698 77.0 135.835297 65.0 137.408798 66.0 143.033905 81.0 152.307297 72.0 152.994995 188.0 161.044601 117.0 179.055801 69.0 215.7258 118.0 226.624695 76.0 283.262604 237.0 305.051086 95.0 309.281403 94.0 337.311005 137.0 378.37619 76.0 462.622803 85.0 621.345398 80.0 634.608887 174.0 645.571594 92.0 749.868713 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353308 PEPMASS=242.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 27.9339 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_31_PJ103:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353308 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353308 SCANS=31769 55.360298 93.0 55.360802 150.0 55.361301 166.0 55.361801 134.0 55.362301 77.0 104.543503 130.0 104.5448 186.0 104.546097 195.0 104.547401 155.0 104.548599 89.0 148.561493 117.0 148.563705 167.0 148.565903 181.0 148.567993 150.0 148.570206 92.0 174.946304 51.0 174.949097 269.0 174.951904 609.0 174.954697 974.0 174.957397 999.0 174.960205 647.0 174.962997 310.0 174.965805 80.0 175.945404 70.0 175.948196 135.0 175.951004 163.0 175.953796 133.0 175.956604 68.0 184.530106 119.0 184.533096 176.0 184.536102 189.0 184.539093 150.0 184.542099 86.0 215.006699 75.0 215.010406 143.0 215.014206 172.0 215.018005 144.0 215.021805 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353309 PEPMASS=222.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 44.0995 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:C1_Hilic_neg:scan:7606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353309 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353309 SCANS=31770 61.990398 127.0 76.971497 14.0 80.968597 55.0 93.973999 30.0 115.0047 50.0 149.049606 56.0 150.057602 198.0 159.983994 19.0 178.043106 62.0 206.115204 155.0 207.113693 55.0 207.130203 859.0 222.109299 69.0 222.123703 92.0 222.138397 184.0 222.153107 999.0 222.182098 528.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353310 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353310 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353310 SCANS=31771 58.005299 27.0 58.0285 24.0 59.012798 159.0 59.9645 26.0 71.0131 126.0 71.049103 30.0 72.992104 999.0 73.028397 69.0 75.007896 142.0 83.013 32.0 83.720001 28.0 85.028503 152.0 87.007797 244.0 89.023499 96.0 91.012001 26.0 96.959099 299.0 97.028198 48.0 99.044098 53.0 101.023499 99.0 105.018204 88.0 110.974403 73.0 111.007698 100.0 113.023804 86.0 117.018097 90.0 129.018402 78.0 129.054504 58.0 130.997803 75.0 143.034195 57.0 161.008408 121.0 165.650604 27.0 193.071503 75.0 205.071198 32.0 221.420303 71.0 325.113098 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353311 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 144.079 Da; putative annotation: N/A; putative formula: C7H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353311 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353311 SCANS=31772 51.628899 50.0 57.033699 90.0 59.012798 290.0 60.1716 58.0 69.033501 148.0 71.012802 220.0 72.992104 165.0 73.028503 219.0 75.007599 191.0 83.049004 99.0 85.028603 304.0 85.033401 51.0 87.007896 272.0 87.043999 166.0 89.023598 83.0 95.049301 67.0 97.028297 78.0 99.044197 175.0 101.023102 196.0 109.028297 104.0 111.044197 150.0 113.023201 174.0 113.059799 82.0 115.0392 91.0 125.059799 92.0 127.038803 171.0 129.054794 71.0 137.060196 72.0 138.055206 95.0 139.038803 70.0 151.075607 63.0 157.049896 73.0 161.080902 91.0 204.478806 54.0 225.675995 144.0 231.077194 87.0 247.108307 97.0 266.430786 52.0 273.123596 141.0 291.097992 152.0 291.135406 237.0 299.115204 120.0 303.148987 72.0 317.11969 192.0 335.091614 220.0 335.131897 999.0 335.246307 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353312 PEPMASS=785.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 636.3522 Da; putative annotation: N/A; putative formula: C45H49OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_16RF29108_NEG:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353312 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353312 SCANS=31773 55.038399 45.0 59.012402 173.0 60.386398 49.0 70.509003 54.0 71.012398 215.0 73.028 57.0 87.007103 83.0 89.023102 305.0 99.007301 63.0 100.903603 40.0 101.023399 249.0 112.984001 71.0 113.023003 87.0 119.033997 94.0 143.033798 64.0 149.044296 54.0 157.057205 45.0 191.054901 50.0 218.206894 60.0 233.065506 54.0 427.285095 217.0 589.340515 387.0 721.383789 677.0 739.393127 999.0 741.180786 52.0 752.578674 63.0 785.398376 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353313 PEPMASS=514.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GULOSE (delta mass: 335.1628 Da; putative annotation: N/A; putative formula: C12H25N5O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:4904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353313 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353313 SCANS=31774 58.286598 54.0 59.012699 67.0 65.041496 58.0 71.0131 85.0 74.023697 137.0 81.429298 58.0 87.007797 71.0 89.023499 78.0 97.310204 56.0 113.024399 78.0 114.842598 83.0 127.050797 107.0 128.0345 756.0 131.045807 63.0 132.315598 63.0 168.600296 72.0 183.113403 113.0 185.056198 272.0 227.104294 285.0 235.874603 58.0 254.116302 210.0 352.160889 112.0 426.162201 999.0 470.186493 73.0 494.649506 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353314 PEPMASS=535.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 342.1838 Da; putative annotation: N/A; putative formula: C14H26N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:3913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353314 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353314 SCANS=31775 55.018002 167.0 57.0336 138.0 59.012901 196.0 71.013 102.0 73.028503 999.0 75.007698 153.0 78.958 177.0 79.956398 581.0 80.964203 701.0 81.033798 88.0 85.028397 116.0 87.007896 83.0 87.044098 122.0 96.968597 93.0 97.028297 129.0 99.007698 83.0 99.0439 93.0 101.023598 90.0 107.0494 88.0 111.007896 117.0 111.044296 120.0 113.023598 134.0 113.060097 87.0 116.928001 91.0 121.066002 84.0 123.0439 125.0 125.023598 132.0 137.060196 145.0 151.039597 76.0 153.055206 110.0 157.048996 88.0 163.075699 113.0 165.055496 79.0 177.054703 77.0 193.085602 82.0 207.102905 87.0 218.5569 296.0 218.583405 355.0 241.123199 79.0 303.144196 109.0 339.156891 84.0 341.177612 111.0 383.181091 85.0 383.2276 114.0 415.212494 85.0 459.207794 196.0 491.260986 122.0 503.230194 130.0 535.17572 386.0 535.250183 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353315 PEPMASS=555.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 394.163 Da; putative annotation: N/A; putative formula: C15H23N8O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_2:scan:3411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353315 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353315 SCANS=31776 59.013 239.0 71.012901 158.0 72.992104 133.0 73.028503 999.0 75.007896 253.0 78.958298 271.0 79.9562 491.0 80.964203 579.0 81.0336 161.0 83.013 130.0 85.028603 143.0 87.007698 176.0 87.044197 263.0 95.049301 162.0 97.028702 184.0 97.999901 123.0 99.007896 289.0 99.044296 169.0 101.023499 160.0 107.049202 133.0 109.028503 193.0 109.065002 144.0 111.008102 186.0 111.044296 196.0 113.023697 228.0 113.060097 167.0 115.039101 140.0 115.919899 165.0 116.927902 172.0 121.065201 172.0 123.044296 179.0 125.023598 197.0 125.059799 151.0 126.904297 111.0 127.0392 125.0 129.0186 116.0 135.080399 113.0 137.059998 202.0 139.0392 155.0 143.034805 115.0 151.0755 140.0 153.054993 216.0 160.841705 204.0 167.071503 108.0 179.070099 132.0 189.091599 149.0 191.072205 119.0 273.113312 110.0 303.1604 133.0 555.201782 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353316 PEPMASS=297.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 132.0011 Da; putative annotation: N/A; putative formula: C3H6N2P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:5532 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353316 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353316 SCANS=31777 50.6497 28.0 59.013901 258.0 71.014 262.0 72.993202 67.0 75.004402 44.0 75.008797 428.0 79.957497 97.0 85.029701 35.0 89.024498 202.0 110.111397 27.0 113.024002 33.0 119.050301 160.0 129.019897 45.0 147.029495 69.0 149.046295 27.0 165.037003 33.0 183.003906 707.0 267.940002 29.0 297.042114 999.0 297.111694 654.0 297.202698 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353317 PEPMASS=687.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 346.4466 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON8_neg-milk:scan:4945 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353317 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353317 SCANS=31778 59.0121 34.0 71.009499 68.0 73.030998 102.0 74.027702 34.0 83.015297 68.0 89.021896 102.0 91.026001 34.0 97.028198 102.0 98.0289 34.0 101.022102 223.0 102.024696 102.0 103.0308 34.0 108.0373 29.0 113.026604 34.0 114.028397 29.0 115.031502 34.0 117.044998 29.0 119.028397 34.0 120.033203 34.0 143.032394 205.0 144.032593 68.0 145.036194 68.0 149.040802 34.0 152.987 34.0 161.0466 660.0 162.046906 503.0 163.050293 346.0 164.056702 68.0 165.053696 68.0 171.010605 34.0 179.055298 184.0 180.059006 136.0 181.057999 136.0 182.056 136.0 225.099304 34.0 263.084198 102.0 264.074493 34.0 265.089386 68.0 281.075195 34.0 300.089508 29.0 315.0466 34.0 324.115997 29.0 327.159302 29.0 330.898987 29.0 332.029907 29.0 333.054993 999.0 341.105194 68.0 342.113007 68.0 343.109314 136.0 344.130615 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353318 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_65:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353318 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353318 SCANS=31779 56.633499 131.0 57.034 515.0 59.013302 999.0 60.632401 143.0 69.084396 124.0 71.013397 165.0 71.049797 188.0 72.992599 492.0 73.029099 311.0 80.964798 258.0 83.049896 188.0 85.028999 301.0 87.008003 405.0 87.044899 282.0 95.049698 173.0 96.960197 265.0 97.029297 208.0 97.065102 222.0 99.045097 259.0 101.024002 144.0 109.065498 245.0 111.044899 261.0 113.024002 242.0 116.927803 223.0 121.064903 253.0 123.0812 262.0 125.060303 278.0 126.904297 561.0 141.055099 178.0 149.096695 189.0 151.074997 148.0 163.036194 141.0 175.076004 156.0 177.091705 226.0 205.123703 163.0 227.143997 170.0 264.640594 130.0 271.171814 249.0 289.214691 163.0 297.040192 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353319 PEPMASS=192.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 17.9224 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353319 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353319 SCANS=31780 71.012398 242.0 72.9916 437.0 75.007301 362.0 77.145897 110.0 79.912003 102.0 80.963799 317.0 84.189598 83.0 85.027802 533.0 94.979301 851.0 95.950798 295.0 96.958603 999.0 99.0075 125.0 101.022903 183.0 103.001999 133.0 112.953697 429.0 113.022903 529.0 127.013496 256.0 129.017593 153.0 131.033798 300.0 136.665802 94.0 154.4095 90.0 157.370499 94.0 175.024704 152.0 178.026306 195.0 193.034698 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353320 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 194.073 Da; putative annotation: N/A; putative formula: C14H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Pre:scan:7922 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353320 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353320 SCANS=31781 55.0182 19.0 59.0131 157.0 71.013397 278.0 72.992599 26.0 73.0289 71.0 83.013397 71.0 85.029198 113.0 87.0084 39.0 89.024101 51.0 97.029503 22.0 99.008499 32.0 101.0242 27.0 111.008598 76.0 112.016701 125.0 113.020599 26.0 113.024498 308.0 114.027802 23.0 125.0243 31.0 135.044693 40.0 197.060898 114.0 199.076706 37.0 206.843002 20.0 211.076294 162.0 212.081894 37.0 220.589096 21.0 223.076904 26.0 227.071304 44.0 230.058395 27.0 239.071503 152.0 240.078903 95.0 243.066299 61.0 244.072906 22.0 257.082214 181.0 258.084808 31.0 269.081787 674.0 270.086212 171.0 271.097687 106.0 285.076294 40.0 285.113007 26.0 295.097198 43.0 299.092285 367.0 300.095612 51.0 302.079712 55.0 313.1091 19.0 323.09259 70.0 329.103088 186.0 330.105988 46.0 339.333801 21.0 341.10321 58.0 359.113495 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353321 PEPMASS=867.668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 688.612 Da; putative annotation: N/A; putative formula: C43H80N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:526_SFG-WM_n:scan:6618 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353321 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353321 SCANS=31782 78.958603 102.0 84.812798 69.0 89.023499 999.0 91.805702 73.0 101.023499 887.0 113.0233 448.0 119.034103 228.0 143.033295 86.0 152.994995 143.0 161.044403 96.0 179.057007 87.0 283.264496 196.0 284.265686 174.0 305.014313 111.0 305.051208 175.0 326.791595 74.0 337.307098 117.0 363.326599 76.0 474.850098 75.0 602.803772 79.0 660.63147 233.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353322 PEPMASS=543.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribose (delta mass: 394.2725 Da; putative annotation: N/A; putative formula: C24H42S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-5-449-3b-S_IR02_rerun_222:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353322 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353322 SCANS=31783 52.127602 52.0 58.724499 58.0 59.012402 557.0 59.583302 55.0 60.057899 57.0 63.371101 47.0 71.012497 200.0 75.249802 62.0 89.023003 95.0 101.023102 182.0 111.625801 68.0 113.023102 92.0 149.044098 73.0 161.132401 94.0 205.123505 84.0 249.111801 91.0 276.625885 61.0 282.133301 74.0 483.296814 462.0 501.307892 228.0 543.201416 356.0 543.317627 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353323 PEPMASS=360.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 101.0494 Da; putative annotation: N/A; putative formula: C3H8N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Nov_m13:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353323 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353323 SCANS=31784 59.008701 16.0 70.024696 19.0 70.1492 62.0 71.008499 67.0 72.988297 20.0 73.035698 18.0 78.954803 999.0 79.953003 99.0 80.961502 73.0 85.026299 63.0 87.005997 23.0 88.037697 63.0 88.985397 22.0 89.0215 96.0 92.926399 17.0 96.0075 46.0 96.959297 129.0 96.968597 312.0 98.955101 23.0 102.9562 18.0 106.980103 21.0 107.035698 48.0 110.984398 320.0 111.007599 18.0 113.023399 20.0 115.002701 20.0 124.006401 312.0 126.002197 18.0 127.050499 23.0 128.034698 86.0 129.018906 23.0 130.086502 108.0 133.014496 106.0 134.046295 866.0 135.030396 39.0 139.086899 17.0 150.041306 272.0 151.025406 108.0 152.904404 18.0 152.994598 75.0 164.071304 42.0 167.020599 24.0 198.904495 17.0 211.001007 62.0 214.048706 23.0 227.103195 38.0 241.011993 73.0 283.069 42.0 359.158295 17.0 360.071503 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353324 PEPMASS=544.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 112.0169 Da; putative annotation: N/A; putative formula: C6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D147_NEG:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353324 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353324 SCANS=31785 71.013397 73.0 75.008301 74.0 78.918297 82.0 83.013298 11.0 85.028999 465.0 87.008202 73.0 89.023903 27.0 94.980301 36.0 95.013298 237.0 96.959503 22.0 99.008202 173.0 103.002998 62.0 111.008202 17.0 113.023804 999.0 115.003197 53.0 117.0187 83.0 129.018707 53.0 157.013504 30.0 175.024002 185.0 215.008896 11.0 229.995804 28.0 231.003601 71.0 281.068298 25.0 282.075714 43.0 283.084412 18.0 286.118896 13.0 287.122406 13.0 289.033813 12.0 290.04129 16.0 293.104187 15.0 296.091888 25.0 310.107208 29.0 311.115387 73.0 312.122498 30.0 339.14621 471.0 340.154205 597.0 353.159485 10.0 368.185303 352.0 368.2117 17.0 464.300507 98.0 466.071106 24.0 470.256287 17.0 526.204407 19.0 544.048096 16.0 544.21637 892.0 544.257019 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353325 PEPMASS=404.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of gamma-Glutamylglutamine (delta mass: 130.0418 Da; putative annotation: N/A; putative formula: C9H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG20-3_neg:scan:5206 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353325 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353325 SCANS=31786 82.031403 43.0 91.051697 21.0 97.0429 16.0 98.023697 14.0 103.057404 50.0 109.040604 93.0 109.077003 20.0 110.024902 40.0 111.056503 14.0 112.0401 47.0 116.049698 18.0 118.065201 16.0 123.032402 41.0 124.038696 21.0 125.037804 25.0 127.050301 218.0 128.035706 999.0 141.067505 20.0 144.079102 24.0 147.044601 124.0 151.090103 18.0 152.072693 18.0 164.072403 250.0 165.054199 22.0 166.062103 52.0 167.046707 32.0 167.080597 38.0 179.084198 26.0 181.054901 15.0 184.071396 37.0 188.105606 16.0 194.091995 219.0 195.078003 65.0 201.097397 43.0 212.100098 42.0 214.085403 229.0 229.095703 35.0 231.115402 138.0 238.082504 372.0 239.065903 330.0 251.088104 39.0 257.094696 99.0 275.104095 215.0 288.144714 15.0 298.157104 62.0 324.130707 21.0 342.144012 359.0 360.15979 20.0 386.135406 445.0 404.149597 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353326 PEPMASS=741.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 238.0881 Da; putative annotation: N/A; putative formula: C2H10N10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A6_RA6_01_8355:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353326 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353326 SCANS=31787 89.130302 117.0 131.036301 262.0 136.048004 194.0 140.978806 97.0 161.0439 270.0 176.051895 160.0 179.037994 266.0 179.057098 999.0 187.090302 99.0 194.058502 517.0 209.084503 171.0 221.065704 792.0 222.069702 110.0 245.071899 146.0 263.077911 83.0 281.095795 130.0 288.076202 50.0 323.110199 118.0 383.127502 340.0 425.550415 64.0 485.160706 96.0 655.086304 78.0 673.137329 64.0 695.2323 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353327 PEPMASS=457.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 88.068 Da; putative annotation: N/A; putative formula: C8H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_25a_NEG:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353327 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353327 SCANS=31788 57.0336 281.0 59.012798 494.0 71.012802 251.0 71.049202 169.0 72.992104 662.0 73.028397 463.0 79.956497 353.0 80.964203 665.0 83.0494 215.0 85.028503 255.0 87.007797 619.0 87.044296 229.0 95.049202 208.0 96.959297 375.0 97.028702 188.0 99.008202 169.0 99.044403 173.0 101.023499 214.0 109.065201 234.0 111.044296 253.0 113.023598 285.0 121.065102 233.0 123.080803 184.0 125.023697 241.0 125.059898 189.0 127.039299 215.0 135.080704 221.0 137.059998 205.0 137.096298 154.0 139.039398 175.0 139.075806 217.0 141.055496 149.0 149.059998 157.0 149.096893 188.0 151.075806 200.0 153.055496 239.0 161.096603 152.0 163.076004 165.0 163.112198 182.0 175.112595 148.0 191.1073 151.0 203.108597 175.0 245.155502 166.0 307.155701 277.0 351.146515 265.0 369.065796 148.0 395.127289 179.0 413.14151 311.0 439.122101 201.0 457.124786 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353328 PEPMASS=893.684 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 714.6278 Da; putative annotation: N/A; putative formula: C45H82N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353328 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353328 SCANS=31789 66.573303 36.0 71.012199 150.0 84.007797 999.0 85.595497 36.0 89.023003 360.0 92.356697 62.0 99.9618 53.0 101.023102 276.0 101.847603 38.0 105.834297 47.0 113.022697 119.0 119.033096 188.0 122.668503 40.0 146.930893 40.0 161.044098 98.0 168.649399 41.0 179.054794 162.0 261.065002 42.0 262.821503 43.0 808.666321 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353329 PEPMASS=547.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol - 30.0 eV (delta mass: 204.0673 Da; putative annotation: N/A; putative formula: C6H12N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:5770 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353329 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353329 SCANS=31790 59.0116 156.0 71.011398 134.0 78.955299 134.0 81.0317 134.0 85.029503 134.0 89.025299 312.0 107.029701 134.0 113.016998 312.0 119.033897 624.0 131.031693 134.0 138.978302 134.0 143.043594 156.0 145.011795 134.0 149.048798 134.0 161.038803 468.0 177.038696 156.0 179.054596 999.0 192.059006 134.0 195.044601 134.0 203.060593 134.0 203.910599 134.0 204.995804 156.0 211.005295 134.0 233.014999 134.0 280.984985 134.0 282.964996 134.0 283.95639 134.0 300.052307 156.0 302.064087 134.0 303.049194 134.0 324.976196 134.0 367.004913 134.0 409.069214 156.0 468.8815 134.0 517.956177 134.0 547.138916 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353330 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 66.0108 Da; putative annotation: N/A; putative formula: C4H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098399_n:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353330 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353330 SCANS=31791 59.012402 222.0 69.032997 229.0 71.012299 272.0 72.9916 288.0 75.007301 232.0 78.957901 150.0 81.033203 235.0 83.012703 163.0 85.028099 183.0 87.007301 202.0 95.048897 162.0 96.958702 439.0 97.028099 379.0 97.064697 151.0 99.0075 312.0 99.0438 207.0 107.048798 338.0 109.028099 327.0 109.064796 173.0 111.007698 165.0 111.043999 251.0 113.023003 210.0 115.038803 154.0 117.0177 176.0 123.043999 145.0 125.023201 471.0 125.059601 487.0 126.903999 220.0 128.034103 251.0 139.002197 204.0 139.039001 277.0 143.034302 177.0 145.060501 401.0 151.039093 221.0 151.075607 425.0 153.018997 234.0 153.054703 183.0 167.033798 193.0 169.049698 417.0 169.085999 171.0 181.050201 175.0 189.076202 445.0 195.065506 191.0 209.0457 495.0 213.041107 310.0 213.076294 218.0 256.851715 533.0 257.030304 838.0 257.06781 999.0 257.105011 238.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353331 PEPMASS=410.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 190.0807 Da; putative annotation: N/A; putative formula: C4H10N6O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353331 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353331 SCANS=31792 55.017601 103.0 56.9538 74.0 59.012501 999.0 60.0159 225.0 61.016701 176.0 64.297203 65.0 69.1138 566.0 71.012497 717.0 72.0159 193.0 72.991699 80.0 73.0168 112.0 73.028198 86.0 74.020401 71.0 85.028198 176.0 85.262604 58.0 89.023201 203.0 90.026703 63.0 91.027603 96.0 92.301003 54.0 96.778099 200.0 99.006897 64.0 101.023102 315.0 102.026299 107.0 103.027199 75.0 107.805099 62.0 109.064301 134.0 110.067703 119.0 113.022903 142.0 114.026398 127.0 119.033699 77.0 121.064301 136.0 122.067596 107.0 137.610199 62.0 151.074905 184.0 152.078094 236.0 153.080399 77.0 184.104904 68.0 207.089706 60.0 244.895203 73.0 314.132812 140.0 316.135986 330.0 360.125 326.0 380.152191 424.0 392.154297 381.0 410.163788 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353332 PEPMASS=266.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 74.0552 Da; putative annotation: N/A; putative formula: C7H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:166_p12_360min_VM_UR_Claudia_r1_DDA_NEG:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353332 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353332 SCANS=31793 69.118698 37.0 69.123001 63.0 69.131699 30.0 69.135597 42.0 69.138901 83.0 69.144402 65.0 69.148399 63.0 69.150902 69.0 69.154701 67.0 69.1688 48.0 69.176804 53.0 69.180702 63.0 69.188301 38.0 69.190498 31.0 69.194 31.0 69.2071 59.0 69.217903 47.0 69.223396 59.0 69.240303 44.0 85.371498 83.0 85.384804 33.0 88.800301 36.0 92.023399 36.0 92.042603 48.0 92.050301 75.0 92.061203 63.0 92.088799 33.0 92.099899 46.0 92.1222 39.0 92.147499 47.0 92.198097 37.0 120.263 42.0 128.554596 50.0 128.616501 35.0 128.639404 37.0 128.664795 37.0 143.122498 46.0 148.043594 999.0 191.886597 43.0 192.031693 51.0 192.108093 59.0 192.166199 31.0 192.193802 34.0 192.219406 53.0 192.298004 45.0 199.8004 34.0 200.675903 64.0 218.080994 30.0 239.692795 44.0 262.964508 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353333 PEPMASS=571.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 346.2148 Da; putative annotation: N/A; putative formula: C14H30N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353333 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353333 SCANS=31794 71.012398 84.0 75.007301 711.0 85.028 177.0 87.007401 208.0 87.0438 169.0 105.016098 59.0 111.0075 187.0 123.838898 55.0 128.034195 62.0 129.018204 259.0 175.060196 159.0 176.240005 54.0 182.100998 66.0 183.113693 53.0 243.604202 60.0 266.72821 56.0 315.197906 100.0 327.198914 69.0 345.207611 132.0 390.778992 61.0 439.363586 66.0 553.266907 297.0 571.276672 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353334 PEPMASS=545.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 352.2605 Da; putative annotation: N/A; putative formula: C21H36O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:12720 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353334 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353334 SCANS=31795 53.160599 86.0 58.798 94.0 59.013 450.0 61.239498 101.0 61.987499 164.0 62.3344 114.0 70.239502 99.0 71.013 233.0 72.092201 97.0 72.190903 103.0 72.661499 105.0 72.992302 111.0 75.008003 495.0 78.434303 110.0 79.0756 106.0 79.272598 109.0 80.495796 93.0 82.5476 122.0 85.029099 514.0 86.972298 119.0 87.008301 196.0 89.023903 147.0 91.010101 98.0 91.914398 274.0 95.013496 182.0 99.008499 320.0 113.0243 947.0 122.239601 106.0 128.685593 97.0 141.8228 107.0 154.474899 133.0 169.014008 166.0 171.102905 444.0 171.384201 98.0 175.024704 162.0 193.916901 159.0 199.716797 115.0 216.726196 128.0 249.061203 644.0 277.217804 397.0 295.228088 999.0 296.23111 286.0 354.712891 118.0 513.039917 128.0 545.295776 504.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353335 PEPMASS=455.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 264.1005 Da; putative annotation: N/A; putative formula: C15H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353335 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353335 SCANS=31796 56.649799 130.0 57.033699 170.0 59.012901 449.0 71.012802 300.0 72.992203 531.0 73.028503 565.0 75.007698 384.0 80.963997 227.0 81.033203 178.0 83.0131 180.0 83.049004 177.0 85.028503 347.0 87.007698 387.0 95.048798 261.0 97.028603 297.0 99.0075 171.0 101.023399 300.0 103.5532 143.0 107.048897 217.0 108.718201 155.0 109.028702 177.0 111.044502 252.0 113.0233 285.0 121.065102 186.0 123.044296 340.0 125.059998 215.0 127.039001 201.0 137.060806 261.0 139.039703 166.0 141.054901 193.0 147.0811 169.0 149.059402 149.0 153.054901 228.0 155.034103 206.0 161.059906 174.0 171.081406 162.0 189.091599 203.0 203.106598 152.0 215.1082 197.0 219.071396 999.0 224.201294 141.0 259.134003 164.0 263.094391 166.0 275.123596 173.0 303.1362 219.0 405.298615 148.0 437.133301 161.0 455.152008 533.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353336 PEPMASS=653.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXY-PHENYLALANINE"" (delta mass: 457.0674 Da; putative annotation: N/A; putative formula: C18H19NO11S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:4076 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353336 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353336 SCANS=31797 59.012402 16.0 71.012398 14.0 72.9916 36.0 88.986603 23.0 89.023003 18.0 91.8013 28.0 96.958603 29.0 101.022903 20.0 107.048698 17.0 109.028397 64.0 113.023003 15.0 123.043602 24.0 133.028397 21.0 134.035995 36.0 135.033096 18.0 135.0439 999.0 136.047302 28.0 137.023407 21.0 151.038895 14.0 160.015503 20.0 161.023193 172.0 175.039001 36.0 179.019302 14.0 179.033997 174.0 179.070206 105.0 193.049698 28.0 195.047897 39.0 196.055298 51.0 197.044495 28.0 212.050507 144.0 213.058304 180.0 221.044998 19.0 267.066986 29.0 281.0672 16.0 285.040314 45.0 293.082611 67.0 295.059296 15.0 300.02771 16.0 311.055786 169.0 315.051086 28.0 319.060913 31.0 337.071106 408.0 338.075012 20.0 363.051086 42.0 387.087585 23.0 413.065613 19.0 431.076904 161.0 473.087189 151.0 474.088013 22.0 549.754272 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353337 PEPMASS=230.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 69.0216 Da; putative annotation: N/A; putative formula: C3H3NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:44_0_M_Control_D8_Neg:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353337 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353337 SCANS=31798 71.0121 320.0 72.007401 141.0 72.043999 50.0 73.027802 138.0 75.007202 83.0 79.955704 326.0 82.028297 73.0 84.0438 155.0 85.027901 75.0 85.0644 111.0 86.023102 144.0 88.038902 98.0 94.028397 113.0 96.044098 127.0 97.028198 84.0 98.0233 80.0 98.0597 89.0 100.039101 135.0 108.0439 50.0 109.014999 126.0 110.023102 87.0 110.0597 107.0 111.031097 428.0 112.038696 145.0 113.023003 65.0 113.059303 999.0 115.002098 194.0 116.070099 137.0 118.039299 49.0 122.023697 59.0 124.039101 345.0 126.054604 447.0 128.033798 84.0 132.028793 250.0 132.055496 52.0 142.049805 92.0 143.033707 67.0 154.013504 99.0 154.049805 322.0 158.081299 56.0 160.0504 49.0 165.998901 80.0 168.028595 151.0 176.045502 50.0 186.076706 89.0 198.0401 105.0 229.962204 72.0 230.047607 153.0 230.067703 186.0 230.102905 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353338 PEPMASS=316.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 43.0203 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:19_Lab_33_M_Neg_MS2_3_28_07_2021:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353338 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353338 SCANS=31799 136.992798 55.0 137.990707 55.0 163.004105 55.0 166.995193 27.0 167.004501 27.0 168.009506 27.0 169.089203 27.0 172.046402 27.0 172.051697 27.0 172.916107 27.0 173.058395 27.0 174.067902 27.0 179.000198 27.0 184.051102 27.0 185.980392 27.0 199.039307 27.0 200.052597 55.0 201.017899 55.0 201.048203 55.0 202.021698 55.0 202.023193 55.0 202.027496 55.0 214.026901 55.0 216.039505 82.0 217.045593 55.0 229.045593 55.0 229.048706 55.0 272.025208 55.0 273.040985 55.0 299.024414 55.0 300.022186 110.0 300.023987 110.0 300.031097 110.0 300.034607 55.0 301.012787 55.0 301.018097 82.0 301.030487 999.0 301.035797 612.0 301.042908 222.0 301.046387 55.0 301.048187 55.0 301.049988 55.0 301.053589 82.0 301.057098 55.0 301.058899 55.0 316.051392 82.0 316.055115 192.0 316.058685 110.0 316.067688 55.0 316.153015 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353339 PEPMASS=658.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 465.4569 Da; putative annotation: N/A; putative formula: C29H60N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353339 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353339 SCANS=31800 57.7817 51.0 59.012798 338.0 62.533199 53.0 67.82 55.0 71.012802 693.0 72.992104 86.0 75.007698 138.0 77.158302 46.0 77.889702 49.0 78.578903 51.0 80.680702 55.0 82.5084 52.0 82.623199 51.0 85.028503 645.0 87.007599 161.0 87.699203 55.0 89.0233 115.0 98.661301 50.0 99.007698 101.0 103.071198 73.0 112.984703 356.0 113.023499 999.0 114.026703 63.0 175.023804 60.0 184.671799 47.0 197.334106 69.0 209.447906 234.0 224.202606 52.0 247.286697 51.0 303.502289 107.0 308.898193 53.0 319.96109 57.0 467.459412 58.0 541.331421 62.0 603.643311 59.0 658.491394 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353340 PEPMASS=674.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 481.1331 Da; putative annotation: N/A; putative formula: C20H23N3O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353340 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353340 SCANS=31801 50.3839 91.0 56.150002 85.0 56.151699 103.0 59.012798 261.0 59.916199 102.0 60.628201 114.0 63.167702 110.0 68.734299 98.0 71.012802 956.0 71.449699 127.0 72.992104 154.0 75.007797 121.0 85.028503 470.0 87.007599 225.0 89.023399 112.0 91.937897 136.0 97.266701 94.0 106.707001 99.0 108.264603 91.0 113.023399 999.0 115.605499 91.0 116.358002 116.0 118.762703 123.0 151.981201 94.0 175.024307 116.0 193.035294 137.0 195.340103 90.0 235.330704 101.0 267.017395 95.0 287.36441 91.0 303.4935 131.0 303.512909 111.0 464.270599 98.0 505.595306 115.0 674.487305 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353341 PEPMASS=329.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 180.0642 Da; putative annotation: N/A; putative formula: C7H8N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m4:scan:113 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353341 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353341 SCANS=31802 59.008701 215.0 61.983002 61.0 63.957001 34.0 69.945198 53.0 71.0084 184.0 72.988098 42.0 78.954803 737.0 79.953102 137.0 80.961601 60.0 85.026299 37.0 87.005997 47.0 88.037598 52.0 89.021599 355.0 92.926399 36.0 96.959602 59.0 96.968697 527.0 101.023499 107.0 108.011398 36.0 110.984497 115.0 113.023598 40.0 115.002602 44.0 118.0504 76.0 119.033997 54.0 122.024002 39.0 124.0065 999.0 126.002403 47.0 128.034607 96.0 129.003601 52.0 130.0867 72.0 132.029602 34.0 134.046295 36.0 135.030502 325.0 146.044998 111.0 148.042892 145.0 149.044998 86.0 151.025406 137.0 154.914993 52.0 154.927399 36.0 167.020294 182.0 168.027603 40.0 173.008301 57.0 178.017395 90.0 180.066696 55.0 181.9655 46.0 192.989304 49.0 198.919601 56.0 216.927902 39.0 232.902206 51.0 273.038513 95.0 278.871307 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353342 PEPMASS=626.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-Kestose (delta mass: 123.0082 Da; putative annotation: N/A; putative formula: C2H6NO3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4088 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353342 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353342 SCANS=31803 71.012802 87.0 71.013397 128.0 71.013901 114.0 71.014503 69.0 75.008698 65.0 85.028397 91.0 85.029198 143.0 85.0299 144.0 85.030602 93.0 94.029099 66.0 94.0299 87.0 94.0308 68.0 99.007896 63.0 99.008797 78.0 113.0215 110.0 113.022697 240.0 113.023804 380.0 113.025002 394.0 113.0261 258.0 113.027199 129.0 122.022003 116.0 122.0233 215.0 122.024597 302.0 122.025803 257.0 122.0271 156.0 122.028397 62.0 139.008194 84.0 139.009705 117.0 139.011307 98.0 140.016205 106.0 140.0177 138.0 140.019302 107.0 140.020905 62.0 165.039307 164.0 165.041306 281.0 165.043396 356.0 165.045395 269.0 165.047394 155.0 175.024307 79.0 175.026505 79.0 180.064407 97.0 180.066696 121.0 180.069 92.0 182.021393 150.0 182.023697 457.0 182.026001 782.0 182.028397 999.0 182.030701 765.0 182.033005 446.0 182.035294 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353343 PEPMASS=431.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 252.0483 Da; putative annotation: N/A; putative formula: C8H12O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093753:ATTRITUBE_WE:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353343 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353343 SCANS=31804 53.649601 30.0 59.013699 86.0 60.993 127.0 61.732201 26.0 63.239101 27.0 68.659897 30.0 70.521202 58.0 70.524597 37.0 70.918999 24.0 71.013802 88.0 87.008698 102.0 87.9254 36.0 88.003998 318.0 88.987999 909.0 88.9935 40.0 89.0075 28.0 89.024399 999.0 99.925903 53.0 103.920303 180.0 103.955902 26.0 104.9282 62.0 122.893997 180.0 130.944702 28.0 148.909698 576.0 148.921402 42.0 150.906494 69.0 171.946701 75.0 172.9534 32.0 178.920898 104.0 179.056793 65.0 180.918106 32.0 198.477005 28.0 208.930099 139.0 213.059006 29.0 250.942398 54.0 335.342804 38.0 341.109314 157.0 427.018005 42.0 429.998199 120.0 431.004913 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353344 PEPMASS=258.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 71.9656 Da; putative annotation: N/A; putative formula: C2OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353344 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353344 SCANS=31805 143.902206 12.0 150.048599 25.0 155.037704 64.0 165.042404 27.0 168.044296 94.0 171.016495 121.0 174.013504 54.0 181.054306 42.0 182.0625 14.0 187.021103 289.0 199.007797 73.0 199.022095 29.0 214.031601 999.0 256.094788 17.0 257.104004 17.0 257.93869 50.0 258.018188 50.0 258.110992 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353345 PEPMASS=324.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 131.9111 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:013_QC:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353345 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353345 SCANS=31806 58.537601 21.0 59.013599 134.0 59.725899 19.0 63.714699 19.0 71.013603 35.0 73.029404 47.0 75.008698 75.0 79.957397 41.0 85.029503 191.0 89.0242 48.0 90.985802 22.0 95.013901 70.0 96.356903 22.0 96.868599 18.0 96.960197 102.0 99.008797 52.0 101.0242 22.0 103.003502 37.0 110.940903 56.0 112.938301 119.0 113.024597 388.0 113.901604 19.0 114.027702 58.0 116.928299 20.0 117.019302 45.0 118.065903 32.0 119.716301 22.0 129.019394 34.0 132.526901 20.0 144.081604 101.0 175.024994 79.0 186.092102 204.0 206.081802 118.0 211.482407 36.0 211.495605 64.0 216.045105 20.0 235.017197 61.0 244.146103 105.0 246.150406 26.0 287.004089 22.0 303.578186 29.0 306.279205 25.0 309.115509 31.0 309.755402 22.0 324.140686 26.0 325.110809 62.0 325.183197 999.0 325.202087 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353346 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 29.0056 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081346:Urine_Rat_K:scan:146 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353346 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353346 SCANS=31807 57.033798 12.0 59.013199 672.0 63.9617 30.0 71.013298 379.0 71.049599 70.0 72.992599 12.0 73.028999 23.0 74.0065 154.0 75.008202 48.0 76.969597 30.0 79.956802 106.0 80.964699 66.0 85.029198 131.0 86.032799 12.0 87.0084 277.0 87.044502 28.0 88.011703 14.0 89.024002 213.0 92.995499 48.0 93.001099 14.0 95.013802 31.0 96.959801 124.0 97.029198 42.0 98.956001 54.0 99.008598 904.0 101.024101 84.0 105.019302 16.0 106.980598 89.0 113.0243 64.0 115.0401 170.0 116.017601 430.0 116.043404 14.0 117.020897 29.0 119.035202 32.0 128.035202 15.0 131.035004 61.0 132.045502 16.0 134.061096 999.0 135.065002 100.0 136.015396 82.0 141.018906 22.0 159.029907 80.0 161.024704 11.0 161.0457 12.0 176.987 15.0 177.040405 292.0 177.077103 10.0 178.0392 30.0 178.051407 487.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353347 PEPMASS=271.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 122.1097 Da; putative annotation: N/A; putative formula: C9H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353347 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353347 SCANS=31808 57.0336 327.0 59.012798 999.0 71.012703 85.0 72.992104 61.0 73.028503 303.0 75.007599 60.0 78.958 188.0 79.9561 54.0 83.049004 191.0 85.028198 101.0 87.007698 633.0 87.044098 64.0 97.064796 118.0 99.0075 117.0 99.0439 92.0 99.080399 149.0 101.059601 55.0 109.064697 81.0 111.044296 63.0 111.0802 97.0 113.023499 52.0 113.059502 92.0 123.080498 72.0 125.095703 81.0 127.0755 73.0 129.054306 77.0 139.075104 67.0 139.112305 143.0 151.112 189.0 165.0905 62.0 165.127396 161.0 167.106598 88.0 167.1427 80.0 181.122604 57.0 183.101593 65.0 183.138397 612.0 191.143097 80.0 195.102097 71.0 209.117203 64.0 209.154297 356.0 211.132797 216.0 213.112701 157.0 220.295898 112.0 227.129593 263.0 227.165298 276.0 253.144806 179.0 271.064606 192.0 271.1185 514.0 271.154785 872.0 271.190308 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353348 PEPMASS=399.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 250.1924 Da; putative annotation: N/A; putative formula: C16H26O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:12999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353348 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353348 SCANS=31809 59.022701 524.0 71.015701 705.0 88.040298 128.0 89.026604 898.0 101.025703 183.0 113.022903 822.0 119.035896 843.0 119.054199 99.0 143.036301 217.0 149.045807 111.0 151.109406 112.0 163.041901 723.0 179.031998 182.0 179.046997 61.0 202.105804 194.0 235.064301 139.0 253.069397 723.0 270.1604 934.0 271.170013 374.0 326.210114 616.0 362.234192 260.0 363.233093 736.0 363.252411 260.0 363.264496 173.0 364.226501 87.0 381.07251 266.0 399.109314 999.0 399.191101 182.0 399.209412 272.0 399.229004 272.0 399.249298 91.0 399.263885 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353349 PEPMASS=385.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 226.0815 Da; putative annotation: N/A; putative formula: C15H14S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353349 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353349 SCANS=31810 52.232201 49.0 52.7948 45.0 52.875099 45.0 57.034 999.0 60.568699 49.0 61.303101 46.0 62.535099 43.0 63.023602 194.0 65.0028 186.0 65.039299 188.0 66.069603 53.0 79.055099 62.0 87.335098 46.0 87.486603 50.0 89.039497 139.0 91.055099 94.0 95.248299 51.0 102.047401 186.0 103.055199 212.0 107.050201 114.0 115.055199 106.0 117.034599 117.0 119.050201 242.0 130.037292 87.0 130.042297 992.0 131.050003 636.0 132.021606 583.0 133.029404 99.0 137.998001 58.0 143.050003 154.0 145.029297 302.0 146.037399 71.0 147.045105 133.0 157.065994 48.0 159.044998 77.0 160.016495 245.0 175.0401 84.0 187.0401 119.0 188.327393 52.0 208.383301 106.0 208.394608 134.0 301.584686 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353350 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 364.1527 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353350 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353350 SCANS=31811 57.033699 298.0 59.012901 486.0 69.033699 171.0 71.012802 303.0 72.992104 606.0 73.028397 999.0 75.008003 329.0 81.0336 169.0 83.012901 238.0 85.028503 259.0 87.007896 447.0 95.049202 301.0 97.028603 513.0 99.008003 508.0 99.044296 211.0 101.023903 354.0 107.049698 179.0 109.028198 303.0 111.008003 311.0 111.044098 249.0 113.023499 300.0 113.059998 182.0 115.039398 184.0 116.927399 235.0 121.028603 176.0 121.065102 203.0 123.044502 351.0 125.023804 287.0 125.060303 310.0 127.039497 163.0 129.018906 188.0 137.060196 271.0 143.034805 174.0 147.080704 176.0 149.061203 246.0 151.039398 163.0 151.076202 254.0 153.054993 238.0 160.842194 213.0 161.060699 189.0 165.055695 307.0 175.075699 190.0 177.055801 191.0 177.091293 164.0 187.075806 195.0 189.091797 191.0 203.1064 184.0 205.086594 224.0 219.703995 847.0 525.197327 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353351 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 237.0891 Da; putative annotation: N/A; putative formula: C6H15N5O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098472_n:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353351 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353351 SCANS=31812 57.132 98.0 59.012299 718.0 62.904701 99.0 69.051498 116.0 71.012199 413.0 74.315598 113.0 89.023102 729.0 96.968002 508.0 99.740501 127.0 101.022697 593.0 113.022598 189.0 119.033798 226.0 168.546799 130.0 189.128098 162.0 233.118301 131.0 236.073807 138.0 249.076996 206.0 279.387299 131.0 289.072693 315.0 457.172089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353352 PEPMASS=539.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2'-Fucosyllactose (delta mass: 52.0474 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353352 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353352 SCANS=31813 51.047501 186.0 57.033501 230.0 59.012699 565.0 62.569 162.0 71.012802 255.0 72.991997 558.0 73.028603 777.0 75.007599 474.0 83.012703 296.0 85.028397 509.0 87.007698 491.0 87.044296 176.0 95.012398 177.0 95.0494 255.0 97.028397 417.0 99.007301 196.0 99.044197 400.0 101.023003 308.0 109.028999 252.0 109.064796 215.0 111.043602 401.0 112.984703 210.0 113.023399 174.0 113.059601 178.0 116.927498 426.0 123.044197 221.0 125.023003 197.0 125.0597 229.0 127.039299 192.0 137.060593 217.0 139.0392 177.0 147.080597 219.0 151.075897 219.0 153.054794 188.0 160.840805 242.0 162.837402 185.0 163.075302 230.0 175.075699 211.0 177.054794 181.0 177.091995 184.0 191.072006 204.0 193.087402 183.0 201.091904 260.0 202.030197 212.0 204.396194 163.0 219.669205 999.0 303.141998 258.0 429.123291 203.0 539.168579 388.0 539.239014 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353353 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 332.1627 Da; putative annotation: N/A; putative formula: C19H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353353 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353353 SCANS=31814 57.033798 206.0 59.012901 554.0 71.013 260.0 72.991997 629.0 73.028503 999.0 75.007896 312.0 81.033401 148.0 85.028503 282.0 87.007797 461.0 87.044197 305.0 95.0494 158.0 97.028603 499.0 99.007797 191.0 99.044197 169.0 101.0233 174.0 107.049202 209.0 109.028702 273.0 111.043602 174.0 113.023903 181.0 113.059998 221.0 115.039101 236.0 115.920097 161.0 116.927299 153.0 121.028999 176.0 121.065598 214.0 123.044502 246.0 123.080803 174.0 125.059998 208.0 135.080704 147.0 139.039398 255.0 149.059998 173.0 151.039703 153.0 153.054794 229.0 163.076004 156.0 165.055801 158.0 177.054993 149.0 179.070404 159.0 189.0923 158.0 191.070007 188.0 193.087097 158.0 201.091293 170.0 218.971893 191.0 218.997498 906.0 269.118988 210.0 285.149902 181.0 303.132385 162.0 313.145111 226.0 331.15741 159.0 389.158813 155.0 509.203003 739.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353354 PEPMASS=581.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 212.1211 Da; putative annotation: N/A; putative formula: C8H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353354 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353354 SCANS=31815 55.017799 138.0 57.0336 173.0 59.012798 451.0 71.012802 247.0 72.991997 363.0 73.028397 999.0 75.007797 274.0 78.957802 158.0 79.956299 381.0 80.964104 679.0 85.028702 277.0 87.007797 224.0 87.044098 177.0 95.049301 215.0 97.028503 367.0 99.007599 265.0 99.044197 245.0 101.023499 183.0 107.0494 183.0 109.028702 157.0 111.007896 173.0 111.044098 141.0 113.0233 243.0 113.0597 154.0 116.927696 196.0 121.064201 168.0 123.044197 213.0 125.023697 236.0 125.0597 137.0 127.0392 143.0 135.044601 157.0 135.080795 162.0 137.059998 285.0 149.059906 171.0 151.038605 179.0 151.076004 140.0 153.055099 227.0 159.080795 137.0 165.054092 158.0 165.091293 156.0 167.070999 135.0 175.076202 179.0 177.054001 187.0 215.070099 135.0 220.231003 717.0 229.123505 134.0 231.102295 174.0 530.320007 154.0 537.2276 135.0 581.209473 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353355 PEPMASS=797.573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 604.5381 Da; putative annotation: N/A; putative formula: C38H74N2O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:8882 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353355 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353355 SCANS=31816 56.342701 10.0 59.012699 38.0 70.313004 19.0 71.012703 86.0 72.992203 27.0 74.047798 12.0 75.007698 212.0 79.591698 11.0 80.479301 12.0 85.028603 171.0 87.007896 48.0 89.023598 43.0 90.157097 14.0 92.2202 47.0 95.0131 52.0 99.007797 113.0 103.0028 43.0 113.023697 446.0 115.002998 27.0 117.0186 43.0 129.018204 27.0 157.012802 30.0 164.683899 14.0 172.160507 13.0 175.023804 75.0 193.034195 34.0 205.071198 32.0 231.048203 19.0 249.059799 90.0 281.246796 999.0 283.26239 513.0 309.278687 25.0 510.550201 14.0 513.307678 14.0 531.315308 59.0 533.332092 15.0 797.573975 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353356 PEPMASS=459.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 280.0434 Da; putative annotation: N/A; putative formula: C12H13N2O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353356 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353356 SCANS=31817 51.360401 21.0 59.013599 31.0 60.312698 18.0 71.013496 42.0 75.971497 21.0 87.008698 27.0 88.9879 333.0 89.024399 999.0 91.655197 23.0 101.0242 88.0 113.024101 38.0 119.035004 33.0 143.035004 54.0 161.045593 91.0 179.055603 147.0 280.284698 23.0 306.596802 29.0 323.100586 30.0 334.763489 23.0 413.069092 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353357 PEPMASS=685.647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 328.4767 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray048_MX746019_negLIPIDS_69-069:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353357 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353357 SCANS=31818 59.013699 358.0 59.017502 103.0 61.982201 51.0 61.987499 164.0 66.421402 43.0 195.101898 46.0 268.235687 46.0 268.241486 49.0 310.313293 107.0 338.309814 55.0 339.167694 126.0 339.1875 58.0 354.340698 65.0 362.326691 46.0 362.340302 174.0 362.351013 161.0 362.364288 48.0 380.358704 66.0 387.327087 66.0 395.095795 49.0 396.34259 45.0 571.368713 109.0 595.614929 44.0 605.557312 68.0 607.608826 94.0 619.339722 59.0 622.581299 57.0 625.50293 100.0 625.516174 47.0 625.567322 43.0 625.582581 65.0 625.62677 999.0 625.647827 258.0 625.680298 77.0 626.571411 58.0 626.58313 75.0 626.606384 144.0 626.628784 560.0 626.641479 234.0 626.651001 74.0 627.635315 115.0 627.651917 51.0 628.630371 57.0 628.639526 99.0 628.649414 56.0 654.580872 46.0 654.601929 64.0 671.554077 62.0 685.586426 100.0 685.613281 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353358 PEPMASS=540.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 361.1915 Da; putative annotation: N/A; putative formula: C19H28N3O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0064_MX746106_negBA_21-021:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353358 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353358 SCANS=31819 147.042496 11.0 149.582703 11.0 164.066299 74.0 186.1241 67.0 233.1577 33.0 259.142914 18.0 277.147491 62.0 290.182404 28.0 334.167786 123.0 376.175598 49.0 378.196198 110.0 378.215698 21.0 388.175293 43.0 406.191406 470.0 407.190613 38.0 418.191589 74.0 420.201385 72.0 432.200806 21.0 436.2164 14.0 442.184692 23.0 450.217804 999.0 451.223999 88.0 460.200714 21.0 462.218903 19.0 478.207397 77.0 480.222504 89.0 522.225525 48.0 522.24823 45.0 540.25 672.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353359 PEPMASS=330.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 170.9883 Da; putative annotation: N/A; putative formula: C8HN3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T1101M_20210402_9wk_FBG:scan:4514 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353359 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353359 SCANS=31820 99.970398 10.0 159.991806 12.0 185.971207 135.0 186.974503 82.0 187.986801 74.0 188.023193 19.0 188.990097 43.0 189.026505 14.0 190.038895 11.0 202.002502 27.0 203.005798 24.0 214.002502 256.0 214.539307 35.0 215.005798 371.0 216.018402 16.0 217.0215 20.0 229.0215 11.0 230.016907 10.0 231.029205 22.0 232.032593 21.0 237.0186 19.0 238.021896 59.0 240.037796 24.0 242.053299 18.0 243.029495 13.0 244.0327 26.0 255.029495 22.0 255.996399 16.0 256.032715 80.0 257.0448 21.0 258.048401 100.0 260.063995 24.0 267.029205 13.0 268.032806 72.0 270.012207 14.0 272.027893 22.0 283.024414 35.0 284.027802 267.0 285.039703 13.0 286.043488 77.0 301.03479 112.0 302.0383 810.0 311.019104 21.0 312.022705 734.0 329.029694 38.0 330.033203 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353360 PEPMASS=823.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.5356 Da; putative annotation: N/A; putative formula: C45H72S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6788 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353360 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353360 SCANS=31821 83.012802 42.0 85.028397 100.0 87.007896 64.0 89.016998 23.0 89.023499 999.0 89.028801 13.0 89.029999 19.0 90.026802 52.0 95.012497 59.0 96.016701 11.0 101.023399 809.0 101.029602 13.0 101.031097 31.0 102.026802 78.0 103.974701 12.0 113.023499 427.0 114.026497 49.0 114.474998 12.0 119.033997 191.0 120.037399 25.0 125.023201 16.0 131.034103 41.0 131.836502 12.0 143.0336 65.0 149.044098 17.0 161.044403 54.0 175.047607 16.0 179.054901 27.0 237.222198 33.0 263.236908 28.0 305.038391 38.0 362.351288 20.0 375.850586 13.0 378.371887 18.0 379.361694 38.0 380.3591 38.0 404.389709 42.0 405.393585 63.0 421.389496 16.0 459.577393 14.0 635.567383 15.0 661.63092 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353361 PEPMASS=229.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 52.0311 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_E3:scan:141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353361 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353361 SCANS=31822 51.0154 75.0 53.2696 79.0 57.033798 231.0 59.013199 833.0 71.013397 129.0 75.008499 90.0 83.049896 177.0 85.029198 130.0 87.0084 128.0 88.383003 90.0 92.296303 91.0 97.029198 188.0 97.065697 200.0 99.044899 129.0 103.255203 86.0 111.045898 150.0 115.040298 228.0 123.082001 143.0 125.060699 226.0 128.626694 94.0 129.055893 248.0 141.092102 375.0 159.266907 81.0 167.107803 169.0 185.082001 192.0 185.119003 251.0 213.995895 111.0 229.071304 182.0 229.108307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353362 PEPMASS=675.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 482.4544 Da; putative annotation: N/A; putative formula: C31H64O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353362 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353362 SCANS=31823 59.013699 131.0 61.988201 75.0 71.013901 309.0 72.017197 18.0 72.993103 48.0 74.376801 17.0 75.008797 73.0 75.0578 59.0 85.029701 276.0 86.032997 35.0 87.008797 114.0 89.024498 66.0 92.995903 17.0 94.994904 30.0 95.013901 16.0 99.008904 56.0 101.0243 14.0 112.985802 138.0 113.024597 466.0 113.0327 15.0 114.028198 80.0 129.975906 47.0 169.160202 26.0 175.025208 15.0 192.990799 16.0 193.035797 16.0 202.994095 16.0 204.990402 16.0 248.960403 29.0 266.983704 24.0 302.986694 17.0 326.987701 18.0 382.995697 37.0 400.990814 37.0 402.998688 18.0 410.987091 43.0 411.030792 17.0 422.999115 17.0 430.995605 43.0 450.991608 68.0 471.002808 46.0 481.447296 17.0 488.987213 17.0 491.002197 47.0 498.451599 16.0 499.456512 71.0 511.007996 17.0 554.988281 15.0 657.481506 36.0 675.489685 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353363 PEPMASS=395.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 218.1308 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N02_D2_1_NEG:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353363 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353363 SCANS=31824 57.0336 296.0 59.012901 559.0 71.012802 143.0 71.049301 143.0 72.991997 366.0 73.028397 190.0 75.007599 241.0 78.9179 244.0 79.956398 128.0 80.915604 126.0 80.964104 306.0 85.028397 456.0 87.007797 383.0 87.044403 217.0 96.959 447.0 97.028503 171.0 97.0644 136.0 101.0233 144.0 109.028397 124.0 111.044098 331.0 113.023697 224.0 113.059898 125.0 115.039001 172.0 123.044403 214.0 125.059998 266.0 135.080597 175.0 137.023102 148.0 137.059494 186.0 147.080994 136.0 149.059998 255.0 153.055801 123.0 163.075607 133.0 165.091995 173.0 177.091705 181.0 179.070801 164.0 191.107605 136.0 203.105804 138.0 217.123093 143.0 220.016693 263.0 220.042801 221.0 275.12851 139.0 289.144196 239.0 307.152893 124.0 333.132111 150.0 333.170898 197.0 351.143188 208.0 351.185089 145.0 395.087494 213.0 395.125214 999.0 395.173004 807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353364 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of XYLOSE (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N6_neg_2:scan:2472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353364 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353364 SCANS=31825 57.033501 250.0 59.012798 640.0 63.9613 210.0 72.992104 307.0 73.028397 266.0 78.917801 137.0 79.956398 613.0 80.915604 147.0 80.964203 586.0 83.049202 230.0 85.028297 277.0 85.064796 201.0 87.007896 310.0 87.044098 264.0 95.049202 163.0 96.959099 363.0 97.064499 189.0 99.0438 216.0 111.043999 210.0 111.080399 139.0 113.059601 148.0 115.039001 208.0 123.080299 175.0 125.0597 198.0 125.096001 137.0 127.039497 132.0 135.080399 141.0 137.059906 126.0 139.075195 141.0 153.091507 145.0 165.091599 129.0 179.107407 183.0 195.102402 140.0 207.138794 136.0 219.138596 145.0 219.679001 273.0 237.112701 663.0 245.154602 158.0 271.169891 140.0 289.180389 225.0 305.175812 153.0 307.191711 215.0 333.169495 209.0 333.208405 172.0 349.203003 187.0 351.181885 390.0 377.19809 141.0 395.067902 632.0 395.16449 999.0 395.216187 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353365 PEPMASS=622.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,4-Difluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide (delta mass: 323.1324 Da; putative annotation: N/A; putative formula: C13H26NO4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353365 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353365 SCANS=31826 99.046997 30.0 113.023598 32.0 116.073898 49.0 119.037201 116.0 179.055893 81.0 180.060196 41.0 188.097 42.0 279.109009 999.0 280.090607 51.0 280.11441 889.0 281.099213 102.0 341.104309 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353366 PEPMASS=277.771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 58.8417 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001357:mtab_alm_UW_072718_117:scan:4810 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353366 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353366 SCANS=31827 58.743698 114.0 68.993896 98.0 77.165901 93.0 77.887901 79.0 112.985298 398.0 116.927902 97.0 132.895401 151.0 134.878494 244.0 134.910294 256.0 136.886902 144.0 136.896301 109.0 137.411102 80.0 146.872696 111.0 159.631302 77.0 177.8582 123.0 183.830399 909.0 204.672806 77.0 206.813293 522.0 206.838104 262.0 218.919296 85.0 228.883698 84.0 241.771393 158.0 241.801697 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353367 PEPMASS=463.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 284.0907 Da; putative annotation: N/A; putative formula: C14H20O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16500_NEG:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353367 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353367 SCANS=31828 76.138397 61.0 77.303902 68.0 85.028999 94.0 87.377701 75.0 89.024002 347.0 93.034401 558.0 101.0242 382.0 113.024696 621.0 116.615997 64.0 119.035103 98.0 125.025101 99.0 127.979897 64.0 143.034805 135.0 161.046097 130.0 177.735001 76.0 179.055496 113.0 235.083603 276.0 247.082993 325.0 283.448608 79.0 284.329895 69.0 323.098694 300.0 417.140106 999.0 426.748199 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353368 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 331.1308 Da; putative annotation: N/A; putative formula: C14H18N7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090692:14494_66068_neg:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353368 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353368 SCANS=31829 59.013199 999.0 63.652199 118.0 63.655998 103.0 71.013496 657.0 73.029198 192.0 74.780899 98.0 75.483398 96.0 79.024101 109.0 89.024399 426.0 90.960197 95.0 91.919998 242.0 101.024597 159.0 106.748901 97.0 123.009201 182.0 138.032806 421.0 153.055801 262.0 187.040695 206.0 188.153305 135.0 202.064301 163.0 203.902893 104.0 217.633896 122.0 225.1138 225.0 338.347595 109.0 345.647186 134.0 419.174408 468.0 430.001801 122.0 472.2117 127.0 551.218018 357.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353369 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 168.0945 Da; putative annotation: N/A; putative formula: C13H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353369 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353369 SCANS=31830 57.033699 206.0 59.012901 683.0 71.013 381.0 72.992104 727.0 73.028603 430.0 74.182899 196.0 75.007698 440.0 81.0336 178.0 83.013 198.0 83.0495 195.0 85.028503 401.0 87.007797 583.0 87.044197 203.0 89.023399 257.0 95.049004 219.0 97.028503 426.0 99.007698 217.0 99.044197 279.0 101.023598 437.0 107.048401 174.0 111.0075 171.0 111.044296 274.0 113.023499 517.0 115.038803 177.0 115.919701 185.0 116.927597 305.0 121.064903 263.0 123.044403 378.0 125.023598 232.0 127.039299 318.0 130.887802 172.0 135.080597 168.0 139.038803 230.0 139.074905 181.0 141.054993 173.0 149.060394 159.0 151.076508 189.0 165.054306 182.0 173.061798 188.0 177.090897 240.0 185.094803 196.0 217.086594 233.0 219.013199 445.0 219.038895 928.0 229.087402 167.0 240.018005 158.0 241.122803 261.0 303.162109 266.0 493.162506 184.0 525.198975 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353370 PEPMASS=629.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 288.1586 Da; putative annotation: N/A; putative formula: C15H20N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087861:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep3:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353370 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353370 SCANS=31831 55.017399 83.0 59.012402 171.0 61.249901 60.0 69.033203 58.0 70.670998 67.0 71.012299 167.0 72.991699 115.0 73.028 240.0 75.007301 64.0 78.957497 61.0 79.955902 163.0 80.963799 322.0 81.033096 77.0 83.012299 225.0 83.048698 55.0 85.028 194.0 87.007301 222.0 89.022903 63.0 95.012497 59.0 95.048798 55.0 96.958603 170.0 97.028099 166.0 99.007202 125.0 101.023003 194.0 109.028099 85.0 111.007599 76.0 111.0438 63.0 113.023003 392.0 123.0439 87.0 125.023598 221.0 126.903801 73.0 135.044205 74.0 137.059906 82.0 139.039307 83.0 141.054703 57.0 143.034393 126.0 149.060303 55.0 151.075607 61.0 153.055099 71.0 161.0448 68.0 171.101898 88.0 175.0755 54.0 235.080902 127.0 237.113205 56.0 269.139587 926.0 287.151794 136.0 357.155487 83.0 551.235779 999.0 585.217773 73.0 629.194824 519.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353371 PEPMASS=257.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 64.0316 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301368_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_2_Neg:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353371 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353371 SCANS=31832 57.033501 190.0 58.0289 119.0 59.012798 325.0 71.012802 127.0 72.991997 169.0 73.028503 162.0 81.0336 85.0 83.049202 102.0 85.028503 126.0 87.007896 122.0 93.033699 100.0 95.049103 181.0 97.028297 105.0 97.065102 115.0 99.007599 109.0 99.044197 99.0 107.049301 172.0 109.028503 150.0 109.065399 203.0 110.060303 72.0 111.044098 174.0 112.039803 81.0 113.023399 85.0 121.065102 118.0 123.044403 139.0 123.080597 112.0 124.039497 97.0 125.023499 105.0 125.059998 250.0 125.096298 97.0 126.055298 85.0 128.034393 103.0 133.065399 203.0 137.060196 104.0 139.039093 100.0 139.075897 78.0 141.066101 72.0 149.059998 79.0 151.039093 105.0 151.0755 566.0 153.055298 130.0 169.085495 170.0 177.054794 126.0 177.091507 84.0 195.063995 213.0 213.074295 256.0 221.313995 144.0 239.056702 159.0 257.066711 999.0 257.104004 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353372 PEPMASS=300.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 122.0102 Da; putative annotation: N/A; putative formula: CH-2N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:20_Schmitt_Kopplin_A5M_Neg_MS2_3_28_07_2021:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353372 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353372 SCANS=31833 133.028397 365.0 133.029602 365.0 134.033005 456.0 134.0354 365.0 152.074707 91.0 156.702393 91.0 157.064102 91.0 158.404602 91.0 160.019196 91.0 160.048904 91.0 162.602097 91.0 163.035706 91.0 164.044403 91.0 165.018204 91.0 178.087006 91.0 180.077896 91.0 182.056503 91.0 184.054199 91.0 194.126694 91.0 194.936493 91.0 200.044296 91.0 200.047195 182.0 210.111801 91.0 211.040298 91.0 212.070297 182.0 256.035492 182.0 256.042114 182.0 257.040588 365.0 257.043915 274.0 268.033295 182.0 268.036713 182.0 284.018494 182.0 284.030487 639.0 284.033997 365.0 284.042603 182.0 285.0271 182.0 285.030609 274.0 285.035706 999.0 285.039215 730.0 285.042603 182.0 285.044312 182.0 285.046112 182.0 285.047791 182.0 285.053009 182.0 300.051086 182.0 300.061707 730.0 300.065186 456.0 300.070587 182.0 300.072296 182.0 300.079407 274.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353373 PEPMASS=348.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NORMETANEPHRINE (delta mass: 165.9868 Da; putative annotation: N/A; putative formula: C5H3N4O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353373 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353373 SCANS=31834 59.012402 33.0 71.012497 87.0 73.028099 11.0 75.007401 12.0 85.028 84.0 87.007401 30.0 95.012299 22.0 97.028099 15.0 99.007698 20.0 107.0364 13.0 108.043999 16.0 111.005302 16.0 112.015099 20.0 113.022903 113.0 115.002701 23.0 134.013199 13.0 134.023407 266.0 134.033203 16.0 139.0 52.0 148.039505 14.0 149.034393 13.0 149.047104 999.0 150.054993 294.0 150.0672 14.0 153.015503 10.0 162.054993 34.0 163.0625 48.0 164.070694 79.0 166.994995 22.0 172.037201 144.0 174.018707 12.0 178.050201 17.0 190.0495 73.0 192.065903 66.0 195.053101 11.0 200.032196 23.0 204.026703 66.0 204.065506 12.0 214.048004 17.0 222.076904 11.0 226.047195 10.0 288.049194 23.0 330.062195 11.0 348.069489 501.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353374 PEPMASS=1180.75 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1019.7041 Da; putative annotation: N/A; putative formula: C58H89N11O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_15_11:scan:7627 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353374 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353374 SCANS=31835 83.012398 38.0 85.028 250.0 87.007301 35.0 89.023003 134.0 92.926598 19.0 95.012398 128.0 96.8582 10.0 97.028099 78.0 99.007401 64.0 101.023003 362.0 113.023201 999.0 115.038803 72.0 119.033798 108.0 125.023399 20.0 131.033905 12.0 143.034103 94.0 150.8853 11.0 161.0448 148.0 179.055206 19.0 193.071198 12.0 221.066299 10.0 235.082199 38.0 236.860306 16.0 291.269409 10.0 308.294708 20.0 309.279388 376.0 310.282806 55.0 311.287109 19.0 317.28479 19.0 334.311188 77.0 350.305603 16.0 397.134491 43.0 644.598694 188.0 696.913818 11.0 968.048828 11.0 1087.175171 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353375 PEPMASS=1530.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1351.263 Da; putative annotation: N/A; putative formula: C63H49N7O28) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353375 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353375 SCANS=31836 83.012901 86.0 89.023399 815.0 101.0233 999.0 108.515503 70.0 113.0233 433.0 119.0336 243.0 143.033798 79.0 161.044098 103.0 211.556595 72.0 276.134399 91.0 305.036285 254.0 380.874695 79.0 384.470886 77.0 393.372589 100.0 396.355103 78.0 437.513092 71.0 674.643188 267.0 1486.625488 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353376 PEPMASS=1150.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 971.8842 Da; putative annotation: N/A; putative formula: C58H113N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:9165 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353376 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353376 SCANS=31837 78.958099 91.0 82.685303 63.0 83.012901 427.0 85.028503 104.0 88.898598 64.0 89.023697 349.0 101.023399 418.0 113.023399 647.0 118.487602 61.0 119.033798 131.0 125.023499 70.0 143.033798 109.0 161.044296 118.0 269.629211 58.0 280.265198 101.0 281.248199 999.0 282.252991 165.0 283.263702 220.0 295.264587 255.0 305.037109 243.0 309.278687 99.0 309.7276 67.0 326.86911 58.0 386.350006 70.0 405.278015 79.0 660.62793 260.0 678.650574 80.0 680.122314 81.0 815.740601 67.0 902.821594 74.0 936.366028 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353377 PEPMASS=390.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 211.0924 Da; putative annotation: N/A; putative formula: C5H9N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353377 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353377 SCANS=31838 59.013199 999.0 60.016602 122.0 61.9879 15.0 71.013298 40.0 72.016701 13.0 73.029198 15.0 85.029297 26.0 93.034401 11.0 101.024498 28.0 107.0504 93.0 108.021797 29.0 108.053299 51.0 109.025101 17.0 113.024498 18.0 121.029999 51.0 122.032799 44.0 161.045593 71.0 162.048996 34.0 167.071304 226.0 168.074799 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353378 PEPMASS=327.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 71.1342 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D168_NEG:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353378 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353378 SCANS=31839 58.9198 138.0 59.225399 126.0 61.246799 154.0 64.046402 134.0 70.118599 144.0 71.0131 223.0 85.028702 476.0 86.032204 279.0 87.007896 206.0 99.008003 379.0 108.040298 186.0 113.023804 664.0 114.026901 467.0 150.055298 813.0 151.058502 999.0 153.077606 130.0 162.798904 138.0 175.023499 209.0 182.030701 281.0 189.0047 135.0 198.183807 161.0 250.000107 136.0 295.951904 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353379 PEPMASS=465.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 228.1516 Da; putative annotation: N/A; putative formula: C16H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ128_neg_1:scan:3609 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353379 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353379 SCANS=31840 57.0336 408.0 59.012901 524.0 60.334301 195.0 71.0131 225.0 71.049301 179.0 72.992203 244.0 73.028503 361.0 78.917801 401.0 79.956596 192.0 80.915802 194.0 85.028603 240.0 87.007896 300.0 96.959297 470.0 99.044098 261.0 110.947304 178.0 111.044899 264.0 135.080597 231.0 137.095093 194.0 166.042892 162.0 225.194 352.0 245.155899 194.0 245.466293 179.0 421.264893 330.0 465.255707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353380 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Firefly luciferin (delta mass: 80.1594 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:5030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353380 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353380 SCANS=31841 72.991699 39.0 73.027901 19.0 83.049103 24.0 91.796997 31.0 91.802696 32.0 92.994797 21.0 121.028702 24.0 123.043602 23.0 125.059601 33.0 133.028397 24.0 135.043793 92.0 148.015793 36.0 151.038803 20.0 161.0233 208.0 163.075897 19.0 165.091202 58.0 165.127701 31.0 179.034393 64.0 189.090897 35.0 193.048798 29.0 197.045197 56.0 203.107697 52.0 227.1082 21.0 228.115204 54.0 229.087296 41.0 230.093597 35.0 241.122894 100.0 244.110306 84.0 254.985596 124.0 255.139206 62.0 256.148407 85.0 257.082001 117.0 257.117798 44.0 269.153412 21.0 270.091309 19.0 271.097809 73.0 271.170898 108.0 272.105591 116.0 272.138489 32.0 278.986786 54.0 282.127289 27.0 285.112213 109.0 286.158813 30.0 287.165405 45.0 297.149902 38.0 300.136505 453.0 315.159912 999.0 338.988098 24.0 359.148895 68.0 359.187286 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353381 PEPMASS=340.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 172.1182 Da; putative annotation: N/A; putative formula: C8H16N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353381 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353381 SCANS=31842 59.013802 24.0 71.050201 19.0 81.0345 31.0 93.0345 33.0 111.045097 28.0 111.081398 20.0 122.069199 22.0 123.008698 113.0 123.045097 26.0 124.0121 57.0 124.084602 19.0 125.097099 20.0 137.024399 35.0 137.060898 33.0 138.032196 128.0 138.064102 22.0 139.035599 88.0 139.076508 52.0 140.079895 24.0 149.024704 26.0 149.060898 31.0 150.027695 27.0 151.076996 20.0 152.047897 62.0 152.079895 22.0 153.0513 42.0 167.071304 169.0 168.074799 150.0 171.102707 42.0 172.106094 33.0 210.121704 43.0 238.116806 23.0 238.189499 19.0 248.173798 22.0 250.189407 62.0 252.169098 26.0 254.147202 26.0 256.126892 30.0 260.173492 39.0 264.132202 26.0 266.184387 47.0 276.168915 40.0 278.184509 27.0 281.138702 21.0 282.143005 104.0 286.153198 35.0 294.178802 62.0 304.163513 148.0 322.174103 999.0 340.184601 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353382 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 35.9588 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_97NEG:scan:2620 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353382 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353382 SCANS=31843 57.422401 59.0 62.017502 55.0 64.101799 56.0 67.797699 73.0 85.0299 409.0 91.905502 63.0 95.014099 139.0 99.009003 173.0 101.320702 63.0 107.038002 73.0 107.6548 58.0 110.234299 65.0 113.025101 999.0 134.025208 118.0 141.358093 60.0 149.048706 121.0 150.0569 707.0 154.412994 67.0 175.025604 214.0 175.949402 64.0 179.480896 57.0 181.037598 127.0 182.041306 149.0 190.571304 68.0 190.936996 61.0 191.509796 64.0 202.073502 63.0 207.169296 70.0 292.854187 68.0 302.328796 61.0 326.090515 765.0 328.096191 64.0 364.047089 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353383 PEPMASS=419.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 78.0474 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353383 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353383 SCANS=31844 57.0336 145.0 59.012798 298.0 71.013 278.0 72.992203 517.0 73.028503 388.0 75.007599 401.0 81.0336 122.0 83.048698 118.0 85.028297 388.0 87.007401 288.0 87.0438 149.0 89.023399 111.0 95.049004 136.0 97.028397 396.0 97.064301 140.0 99.007896 209.0 99.044296 269.0 101.023399 258.0 109.028503 131.0 111.0438 182.0 113.022903 269.0 115.038803 252.0 121.0644 129.0 123.043701 163.0 125.023201 141.0 125.060204 157.0 131.033798 131.0 137.059402 145.0 139.039001 130.0 151.076004 249.0 165.054199 125.0 192.657898 104.0 225.709702 188.0 235.647797 114.0 381.118195 148.0 383.135895 187.0 401.017395 166.0 413.596802 148.0 419.027405 209.0 419.151001 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353384 PEPMASS=304.914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 125.8581 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353384 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353384 SCANS=31845 53.935001 37.0 59.012798 120.0 71.012802 207.0 74.023697 81.0 79.1008 34.0 82.626801 34.0 89.023399 169.0 104.034599 118.0 113.023201 190.0 125.023201 46.0 128.034897 55.0 142.049805 187.0 143.034103 62.0 143.053604 33.0 146.960495 249.0 147.048706 37.0 152.070694 55.0 154.050293 45.0 159.907303 40.0 161.0457 169.0 172.976395 46.0 173.093002 45.0 173.959106 41.0 174.955399 999.0 185.044601 63.0 198.123703 59.0 205.056198 35.0 214.070801 42.0 221.716995 57.0 230.115402 238.0 260.127411 84.0 304.10379 53.0 304.152313 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353385 PEPMASS=703.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.1157 Da; putative annotation: N/A; putative formula: C21H28N6O2S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_1_T10_NEG:scan:5382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353385 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353385 SCANS=31846 59.013 91.0 59.0135 99.0 69.034203 93.0 71.011803 158.0 71.012398 461.0 71.012901 785.0 71.013496 999.0 71.014099 759.0 71.014603 436.0 71.015198 136.0 83.012802 105.0 83.013496 155.0 83.014198 142.0 85.027702 147.0 85.028503 268.0 85.029198 373.0 85.029999 315.0 85.030701 190.0 87.0084 126.0 87.009102 123.0 89.024803 93.0 97.028603 150.0 97.029503 187.0 97.030403 137.0 99.008102 129.0 99.009003 137.0 99.009903 91.0 101.022797 133.0 101.023697 216.0 101.024696 235.0 101.025703 158.0 113.021797 159.0 113.023003 298.0 113.024101 428.0 113.025299 382.0 113.026398 234.0 113.027496 99.0 161.044006 147.0 161.046005 174.0 161.047897 124.0 166.974792 95.0 221.064102 100.0 221.0672 130.0 221.070297 104.0 259.017487 100.0 259.021515 145.0 259.025391 126.0 421.066193 92.0 421.07431 127.0 421.082489 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353386 PEPMASS=331.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 140.0111 Da; putative annotation: N/A; putative formula: C6H4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_E7_488:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353386 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353386 SCANS=31847 55.0182 64.0 59.012901 186.0 62.1437 62.0 69.033798 130.0 71.0131 224.0 72.992401 153.0 73.029198 66.0 75.008003 116.0 78.337799 76.0 81.033798 88.0 83.013298 204.0 85.029099 178.0 87.008102 311.0 93.034203 70.0 95.013496 81.0 99.0084 145.0 101.024002 107.0 109.029503 106.0 111.008797 72.0 111.0448 88.0 112.987503 147.0 113.024399 90.0 114.935898 120.0 115.0037 328.0 121.065598 100.0 123.045502 115.0 125.023804 115.0 126.239403 64.0 127.002899 105.0 133.858994 70.0 135.030502 81.0 137.024307 106.0 138.328293 78.0 139.003494 128.0 141.019608 115.0 146.048599 89.0 149.024506 68.0 157.013107 108.0 167.035202 77.0 173.045502 97.0 173.944901 73.0 175.024796 574.0 198.301895 75.0 213.040604 159.0 215.984695 61.0 227.056503 127.0 287.076691 106.0 331.0672 999.0 331.102112 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353387 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 314.1523 Da; putative annotation: N/A; putative formula: C19H22O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ127_neg_1:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353387 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353387 SCANS=31848 54.576698 92.0 57.0336 239.0 59.012798 487.0 71.013 96.0 72.992104 196.0 73.028397 208.0 78.918198 103.0 79.9562 97.0 80.964203 159.0 83.049301 152.0 85.028603 204.0 87.007896 260.0 87.044296 147.0 95.0494 128.0 96.959 312.0 97.028297 192.0 97.065102 145.0 99.007896 93.0 99.044197 132.0 109.0653 102.0 113.023399 105.0 113.060501 126.0 115.0392 91.0 116.927902 92.0 121.065201 115.0 123.044296 105.0 123.080597 116.0 125.059799 94.0 139.075897 114.0 149.096298 102.0 163.076202 97.0 179.106506 91.0 187.112106 103.0 219.850204 333.0 271.169403 93.0 283.170898 95.0 297.185394 88.0 303.160492 118.0 331.154694 87.0 341.174011 112.0 341.212585 159.0 359.184387 102.0 359.225006 114.0 385.200989 210.0 403.214386 218.0 429.187592 143.0 447.200012 293.0 447.250488 87.0 473.188202 132.0 491.187195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353388 PEPMASS=589.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 396.3393 Da; putative annotation: N/A; putative formula: C28H44O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353388 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353388 SCANS=31849 51.115398 52.0 59.012199 185.0 63.0284 54.0 65.503403 58.0 72.991501 392.0 75.007004 234.0 85.027901 220.0 95.012398 80.0 98.567299 58.0 99.007103 106.0 105.017899 999.0 112.984398 318.0 113.023003 420.0 149.059097 243.0 169.319702 63.0 212.553802 65.0 248.9608 112.0 298.805115 72.0 345.964386 64.0 398.321686 124.0 413.34259 73.0 425.512512 62.0 484.44281 79.0 544.807617 61.0 589.376526 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353389 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 347.1262 Da; putative annotation: N/A; putative formula: C22H22NO-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097041_n:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353389 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353389 SCANS=31850 59.009602 34.0 59.012402 423.0 71.009399 23.0 71.012398 254.0 73.027901 28.0 75.007004 25.0 83.011902 21.0 85.007202 19.0 85.028 45.0 87.007202 36.0 89.023003 285.0 101.023201 247.0 107.799599 22.0 113.023201 114.0 117.954597 28.0 119.033897 107.0 123.007202 59.0 124.015404 203.0 125.0233 60.0 130.724701 22.0 137.023499 55.0 138.031204 259.0 139.039093 684.0 152.853806 21.0 153.054901 187.0 181.012894 27.0 181.0504 25.0 182.021896 52.0 183.029495 41.0 187.039398 28.0 189.054901 46.0 193.746704 25.0 197.045395 105.0 202.0634 59.0 219.064896 25.0 244.138794 21.0 254.487793 28.0 303.998413 21.0 341.102814 46.0 345.0961 27.0 357.098389 200.0 359.114288 130.0 361.841797 27.0 372.123993 138.0 387.14621 83.0 390.133514 96.0 405.156494 300.0 552.180786 28.0 567.209595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353390 PEPMASS=344.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Thr (delta mass: 113.0839 Da; putative annotation: N/A; putative formula: C6H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095869:Thackray0019_MX746106_negBA_65-065:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353390 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353390 SCANS=31851 61.992001 36.0 74.0243 53.0 88.037201 29.0 129.098907 70.0 130.084793 122.0 130.093201 17.0 143.1194 265.0 169.102997 60.0 197.169601 86.0 256.198303 512.0 282.172211 77.0 296.617493 211.0 300.194397 999.0 344.221497 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353391 PEPMASS=509.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 318.0744 Da; putative annotation: N/A; putative formula: C19H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2639 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353391 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353391 SCANS=31852 85.023399 79.0 85.025703 92.0 85.026398 324.0 85.0271 657.0 85.027901 999.0 85.028603 957.0 85.029404 601.0 85.030098 270.0 85.030899 69.0 111.0056 80.0 111.006699 140.0 111.007797 166.0 111.009003 116.0 112.9841 63.0 129.013596 83.0 129.014999 309.0 129.016403 577.0 129.017807 814.0 129.019196 698.0 129.020599 424.0 129.022003 175.0 147.025208 102.0 147.026901 198.0 147.028595 283.0 147.030304 244.0 147.031906 144.0 167.029007 173.0 167.031097 377.0 167.033096 599.0 167.035202 616.0 167.037201 399.0 167.0392 192.0 173.005905 75.0 173.008102 93.0 173.0103 79.0 191.015106 67.0 191.017593 117.0 191.020096 135.0 191.022598 93.0 235.056305 96.0 235.059692 144.0 235.063095 130.0 235.066498 79.0 286.142609 65.0 297.059998 67.0 297.064789 63.0 359.063904 63.0 367.562714 70.0 367.6362 77.0 367.642914 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353392 PEPMASS=1265.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 1072.5363 Da; putative annotation: N/A; putative formula: C69H68N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:3784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353392 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353392 SCANS=31853 95.011597 88.0 113.024399 390.0 119.0336 88.0 175.024597 103.0 175.225998 43.0 175.2491 48.0 204.107697 88.0 267.843994 37.0 355.092712 74.0 355.20871 46.0 355.235291 48.0 356.098114 68.0 356.264801 51.0 357.096802 108.0 452.130798 37.0 455.319702 63.0 499.305786 71.0 812.138977 37.0 957.337524 37.0 1036.906982 37.0 1087.517456 40.0 1121.520996 48.0 1132.571655 37.0 1132.650635 42.0 1132.829468 49.0 1133.497681 758.0 1133.651367 46.0 1134.505371 447.0 1134.837036 40.0 1134.921875 43.0 1135.505127 367.0 1135.943848 46.0 1136.012207 46.0 1136.484253 76.0 1136.544556 45.0 1145.450928 35.0 1145.651245 37.0 1146.50293 46.0 1147.319214 39.0 1148.506348 40.0 1155.000977 46.0 1155.474365 68.0 1202.434692 37.0 1211.051025 37.0 1249.555542 57.0 1263.519653 97.0 1263.765991 37.0 1264.475342 74.0 1265.546143 999.0 1266.036743 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353393 PEPMASS=403.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 62.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000789:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353393 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353393 SCANS=31854 59.012501 347.0 66.192001 47.0 71.012398 36.0 89.023003 155.0 90.026497 10.0 91.027199 31.0 101.023102 54.0 113.022903 35.0 119.033699 72.0 121.028099 170.0 121.038101 21.0 123.0439 124.0 143.034195 31.0 161.044006 37.0 162.048004 10.0 163.048492 18.0 179.055801 185.0 180.059006 49.0 181.059799 128.0 267.232605 21.0 279.232513 116.0 281.248413 102.0 282.252899 17.0 299.201111 23.0 341.10849 124.0 342.111694 86.0 343.11319 999.0 359.26001 23.0 403.194489 40.0 403.246002 72.0 403.288086 11.0 403.323792 77.0 403.356201 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353394 PEPMASS=271.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 12.0481 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_B_Sept_m16:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353394 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353394 SCANS=31855 59.008598 53.0 71.008499 23.0 72.003403 23.0 73.035797 20.0 74.019501 95.0 78.954803 999.0 79.953003 99.0 80.961502 119.0 82.026299 19.0 84.042099 24.0 87.053596 28.0 88.037598 336.0 89.021599 289.0 95.048798 18.0 96.968803 145.0 110.023903 20.0 110.9767 24.0 110.984299 600.0 114.055 42.0 115.0868 21.0 116.049797 141.0 116.070396 55.0 124.006599 175.0 128.0345 167.0 130.086304 57.0 136.931503 79.0 142.065201 26.0 143.118103 26.0 151.025696 21.0 152.916901 29.0 157.097 22.0 157.134399 21.0 159.092194 22.0 179.941406 23.0 180.921707 47.0 183.113007 44.0 187.1082 102.0 201.123901 81.0 202.127808 26.0 203.082397 367.0 204.085403 22.0 225.064194 116.0 228.171005 21.0 229.119598 22.0 241.011795 181.0 252.942093 24.0 269.212494 44.0 270.145996 61.0 271.127991 42.0 271.227814 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353395 PEPMASS=387.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 184.0472 Da; putative annotation: N/A; putative formula: CH9N6O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_QC17:scan:5198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353395 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353395 SCANS=31856 119.032898 999.0 120.037102 589.0 120.355904 599.0 143.690399 104.0 179.058899 928.0 179.703705 340.0 188.846802 104.0 203.067001 104.0 341.1091 599.0 341.112 599.0 341.114899 505.0 341.114899 733.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353396 PEPMASS=660.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 485.4444 Da; putative annotation: N/A; putative formula: C29H59NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep2:scan:3265 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353396 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353396 SCANS=31857 57.033001 33.0 59.012199 107.0 61.9869 31.0 63.630299 23.0 65.597099 25.0 66.5914 25.0 71.012299 314.0 72.991798 43.0 74.246696 28.0 75.0075 62.0 80.963402 31.0 84.307198 28.0 85.028 255.0 87.007103 132.0 89.022797 98.0 95.012299 28.0 113.023102 403.0 125.0961 89.0 131.2612 31.0 155.143494 44.0 170.3535 28.0 175.024094 40.0 187.095901 51.0 242.173798 35.0 247.117599 31.0 253.218094 34.0 255.231903 46.0 259.705811 39.0 466.425995 59.0 476.983612 50.0 484.437195 88.0 541.846191 39.0 660.469971 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353397 PEPMASS=262.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 83.0362 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12867_NEG:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353397 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353397 SCANS=31858 80.964996 13.0 82.029198 44.0 83.013397 21.0 85.028999 14.0 89.024101 73.0 96.045303 74.0 97.029503 11.0 98.024399 48.0 98.060997 999.0 99.008598 11.0 99.045097 14.0 100.040398 88.0 101.024101 52.0 110.060997 62.0 112.040298 54.0 114.056297 22.0 114.901802 13.0 116.035599 87.0 119.034798 19.0 122.061302 12.0 124.040199 61.0 125.024399 10.0 127.040199 12.0 128.071594 23.0 140.035599 108.0 140.072006 55.0 142.050995 621.0 152.071701 103.0 154.026093 15.0 156.066498 20.0 158.045898 118.0 164.035904 10.0 171.970306 153.0 172.061295 13.0 184.0616 44.0 202.072693 87.0 215.960297 20.0 216.100006 11.0 218.103302 94.0 261.966614 11.0 262.092987 365.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353398 PEPMASS=343.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 132.0939 Da; putative annotation: N/A; putative formula: C10H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096881_n:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353398 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353398 SCANS=31859 57.0331 186.0 59.012402 373.0 59.0149 69.0 71.0121 137.0 72.991501 69.0 73.028 349.0 83.012299 72.0 83.048698 159.0 85.028099 301.0 87.007202 120.0 87.0438 256.0 97.028 96.0 99.043602 223.0 101.023003 241.0 101.059196 133.0 109.027901 151.0 109.064796 144.0 111.043701 71.0 113.023003 116.0 113.059601 84.0 115.038498 93.0 115.074997 78.0 123.0439 115.0 123.080399 145.0 125.059196 211.0 127.0382 75.0 127.0755 118.0 129.054596 107.0 137.059494 68.0 137.095993 72.0 139.074997 122.0 141.090897 80.0 145.0495 186.0 149.096497 72.0 151.039093 76.0 157.0849 74.0 163.0392 67.0 185.082306 79.0 189.075607 126.0 211.076096 158.0 229.108307 96.0 269.082001 299.0 271.098907 87.0 299.187012 87.0 325.072205 67.0 325.165497 87.0 343.079803 92.0 343.120087 883.0 343.176697 999.0 343.213013 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353399 PEPMASS=356.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 161.8731 Da; putative annotation: N/A; putative formula: C2H-2OP4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096905_n:scan:102 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353399 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353399 SCANS=31860 59.012402 378.0 71.012299 258.0 73.028 70.0 75.007301 652.0 78.957603 490.0 85.027901 151.0 87.007401 115.0 89.023003 245.0 92.926804 304.0 94.923798 593.0 96.958801 570.0 99.0075 128.0 101.023003 218.0 111.007301 65.0 113.023003 159.0 129.017899 382.0 140.917496 81.0 141.018799 84.0 144.868393 64.0 146.865799 117.0 154.8974 223.0 154.906998 127.0 154.916199 72.0 156.894394 180.0 156.913193 70.0 159.0289 181.0 164.934097 68.0 170.882401 183.0 176.899902 667.0 177.039795 68.0 179.056107 91.0 212.864395 105.0 214.861694 235.0 221.067093 68.0 222.894196 103.0 228.840195 313.0 230.841904 487.0 236.856003 93.0 236.890396 67.0 237.061798 69.0 238.881302 206.0 239.843307 64.0 254.857803 115.0 256.897888 130.0 260.883209 264.0 288.800812 200.0 288.864288 70.0 296.850586 100.0 298.848694 252.0 357.104401 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353400 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 46.0444 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097174_n:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353400 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353400 SCANS=31861 59.012402 193.0 73.027802 170.0 78.957603 999.0 79.024498 131.0 79.381599 135.0 85.936897 137.0 96.958603 329.0 96.9683 220.0 109.028 260.0 125.023102 268.0 127.784698 151.0 139.002106 298.0 139.483307 149.0 182.984604 218.0 202.677795 134.0 243.019806 172.0 245.0811 352.0 252.468704 139.0 289.043396 224.0 289.072906 570.0 289.128815 372.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353401 PEPMASS=954.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 793.4258 Da; putative annotation: N/A; putative formula: C42H67NO9S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353401 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353401 SCANS=31862 71.012497 144.0 73.028198 75.0 79.5243 21.0 85.027901 47.0 89.023003 83.0 101.023201 217.0 103.038696 55.0 113.023003 108.0 119.033798 36.0 120.525299 20.0 127.039001 42.0 131.033905 26.0 145.048599 23.0 151.763306 24.0 159.028503 37.0 161.044296 190.0 163.060104 29.0 191.055298 41.0 257.350006 20.0 570.344482 308.0 630.367371 26.0 716.404114 241.0 776.421875 123.0 837.614807 23.0 848.447693 56.0 908.46521 999.0 954.473022 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353402 PEPMASS=434.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 223.1561 Da; putative annotation: N/A; putative formula: C13H21NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:6-SEN24c:scan:6347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353402 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353402 SCANS=31863 58.004398 112.0 59.012199 477.0 64.378403 104.0 70.717598 114.0 71.012199 857.0 72.015503 136.0 74.600197 102.0 82.532501 121.0 85.027901 158.0 87.007103 109.0 89.022697 999.0 90.026001 178.0 101.022903 642.0 102.026703 196.0 102.217796 109.0 113.022598 409.0 114.025902 215.0 119.033401 311.0 128.070297 211.0 152.6987 123.0 163.434799 141.0 172.379807 117.0 174.873596 112.0 193.077805 111.0 323.391907 142.0 363.370789 117.0 410.561493 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353403 PEPMASS=348.815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 169.7586 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_E12:scan:64 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353403 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353403 SCANS=31864 57.033901 50.0 58.4286 48.0 59.013199 147.0 59.189201 60.0 65.908302 58.0 67.520401 53.0 69.033897 66.0 71.013298 106.0 72.992798 92.0 80.916397 60.0 81.034302 142.0 87.008499 247.0 89.024002 215.0 96.960098 104.0 96.968903 70.0 97.029099 83.0 101.024498 128.0 111.008904 180.0 113.024597 137.0 119.035301 67.0 125.0242 224.0 125.0606 89.0 128.762802 63.0 131.035202 84.0 140.986801 214.0 147.029694 86.0 149.589005 72.0 151.002899 70.0 167.032806 74.0 168.990997 188.0 169.012405 999.0 169.026001 118.0 169.050797 191.0 179.056503 154.0 233.805405 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353404 PEPMASS=439.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin///(-)-citrinin CollisionEnergy:205060 (delta mass: 190.0627 Da; putative annotation: N/A; putative formula: C11H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:10426 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353404 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353404 SCANS=31865 50.979198 50.0 59.959599 43.0 60.680901 56.0 60.7122 46.0 61.1866 45.0 61.369301 49.0 61.5811 47.0 63.5098 44.0 68.995102 271.0 69.816498 51.0 83.940697 56.0 99.184502 57.0 108.167297 51.0 110.248596 59.0 110.9757 209.0 111.718002 54.0 112.985497 999.0 115.4711 49.0 121.029701 88.0 130.729797 55.0 174.956207 147.0 175.039703 74.0 176.046707 60.0 177.185501 66.0 199.040497 71.0 205.085907 72.0 216.042694 78.0 217.0513 135.0 230.121002 54.0 241.086807 146.0 248.069504 77.0 249.077606 75.0 257.501495 69.0 327.123291 142.0 353.43631 66.0 439.140503 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353405 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 262.0846 Da; putative annotation: N/A; putative formula: C9H11N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353405 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353405 SCANS=31866 57.033699 185.0 59.012901 381.0 69.033798 197.0 71.0131 343.0 72.991997 547.0 73.028503 394.0 75.007797 272.0 75.667603 135.0 83.013 265.0 83.049301 142.0 85.028603 451.0 87.007698 371.0 89.023499 193.0 95.049103 132.0 97.028702 300.0 99.007797 536.0 99.044403 271.0 101.023697 261.0 111.0439 311.0 113.023697 179.0 114.031403 287.0 115.039398 224.0 115.919296 125.0 116.9282 130.0 123.044601 213.0 125.023697 133.0 125.060402 133.0 125.872398 198.0 127.0392 238.0 129.0186 209.0 129.054596 649.0 137.060806 242.0 138.055298 221.0 139.039597 144.0 149.059494 180.0 155.034805 303.0 158.993805 116.0 173.045502 153.0 175.076401 152.0 200.082794 116.0 201.091507 136.0 205.087494 171.0 219.566895 778.0 242.156204 137.0 242.815598 119.0 245.086304 131.0 278.389801 121.0 289.130188 267.0 409.152008 137.0 453.145996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353406 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 65.0211 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353406 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353406 SCANS=31867 59.012798 42.0 82.028801 60.0 84.044403 30.0 89.023399 41.0 109.075996 36.0 110.023804 34.0 128.025803 15.0 128.034302 999.0 167.045502 23.0 195.077301 44.0 239.067093 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353407 PEPMASS=337.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 107.9982 Da; putative annotation: N/A; putative formula: C2H5O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Plasma_Rat_T:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353407 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353407 SCANS=31868 87.843903 92.0 116.996101 105.0 120.2882 99.0 132.979996 98.0 146.775497 83.0 146.938995 94.0 182.987305 115.0 193.007904 129.0 204.990005 594.0 209.814301 88.0 210.998901 119.0 213.014694 166.0 228.990799 706.0 231.005402 145.0 232.985397 431.0 247.000305 123.0 248.996597 496.0 252.991104 117.0 256.9841 983.0 266.988098 123.0 276.989014 881.0 287.692993 97.0 296.994995 999.0 297.998505 122.0 316.981293 103.0 317.006195 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353408 PEPMASS=373.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Hirsutenone (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E8:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353408 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353408 SCANS=31869 58.445999 70.0 59.013199 71.0 63.018101 60.0 66.5056 72.0 67.461899 66.0 69.725899 69.0 75.008202 96.0 82.820602 66.0 109.029602 154.0 111.0811 72.0 121.029404 384.0 137.507202 70.0 152.011597 127.0 153.019394 192.0 180.055893 81.0 193.051193 195.0 207.065506 78.0 224.529297 75.0 229.073807 73.0 251.093307 538.0 341.363098 80.0 354.473389 81.0 373.128998 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353409 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 364.1169 Da; putative annotation: N/A; putative formula: C19H24O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353409 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353409 SCANS=31870 59.012901 484.0 71.012703 294.0 72.992104 650.0 73.028603 999.0 75.007797 409.0 81.033699 198.0 83.013 311.0 85.028397 210.0 87.007698 397.0 87.043999 169.0 95.049202 246.0 97.028503 356.0 99.008003 326.0 99.044098 479.0 101.023201 227.0 107.049301 318.0 109.028603 209.0 111.007797 276.0 111.043999 272.0 112.984398 163.0 113.023598 278.0 113.060402 159.0 115.0392 168.0 121.064796 223.0 123.044601 295.0 125.023499 239.0 127.038696 171.0 133.065598 158.0 137.059601 286.0 139.0392 249.0 139.076004 147.0 145.050903 172.0 149.059402 149.0 151.039505 221.0 153.055099 321.0 160.841705 159.0 161.060104 151.0 163.075806 193.0 165.055298 219.0 177.092194 160.0 179.071701 151.0 181.049698 186.0 193.085297 219.0 201.055298 153.0 205.085693 187.0 219.807297 876.0 261.115601 145.0 299.131012 178.0 303.1539 201.0 527.196228 386.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353410 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 157.0985 Da; putative annotation: N/A; putative formula: C10H11N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:8398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353410 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353410 SCANS=31871 52.363602 77.0 52.745499 61.0 55.369301 68.0 55.719002 78.0 55.7253 80.0 55.855701 73.0 57.044998 69.0 57.796398 68.0 58.945599 76.0 59.013199 488.0 67.325401 70.0 70.430397 79.0 71.013199 377.0 76.5242 79.0 81.680099 76.0 89.024002 446.0 91.913597 212.0 95.147003 87.0 101.024101 432.0 107.592499 89.0 113.024498 179.0 119.034798 257.0 125.0242 149.0 134.009399 93.0 146.961197 166.0 154.992203 89.0 169.013794 266.0 174.095306 95.0 174.955795 999.0 177.162094 87.0 177.977005 86.0 187.097397 374.0 309.709198 99.0 336.625305 103.0 363.831787 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353411 PEPMASS=369.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 188.1584 Da; putative annotation: N/A; putative formula: C14H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:10394 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353411 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353411 SCANS=31872 55.094101 87.0 57.034199 289.0 59.0135 999.0 66.749397 92.0 67.525101 81.0 69.034302 255.0 71.013496 341.0 73.029198 257.0 74.024597 118.0 83.050003 380.0 85.029198 806.0 86.032898 235.0 87.936501 109.0 95.050003 218.0 97.0299 95.0 99.045502 128.0 109.066299 170.0 110.068901 139.0 111.044899 115.0 111.081802 120.0 115.039703 594.0 116.043198 137.0 127.076302 789.0 128.079803 470.0 133.0103 91.0 139.075699 102.0 139.113007 217.0 140.115997 98.0 145.050201 373.0 146.054199 153.0 149.097198 148.0 150.100906 152.0 155.071503 383.0 156.074493 291.0 165.091599 101.0 181.087204 212.0 182.090393 269.0 184.105804 105.0 195.102493 154.0 196.106796 150.0 205.160599 117.0 206.163803 267.0 285.125702 94.0 352.224091 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353412 PEPMASS=792.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 613.5547 Da; putative annotation: N/A; putative formula: C39H71N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SFG-WM_n:scan:5875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353412 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353412 SCANS=31873 85.028603 164.0 89.023499 999.0 93.505997 56.0 95.012901 85.0 101.023499 858.0 109.062401 52.0 113.023399 463.0 119.034103 170.0 121.840202 60.0 143.034393 72.0 161.044296 134.0 178.3479 57.0 209.057602 57.0 255.231506 106.0 273.948212 53.0 281.246887 265.0 283.264404 101.0 305.025513 118.0 305.060394 117.0 347.295105 147.0 351.326508 115.0 359.295013 130.0 360.298004 66.0 405.995087 60.0 551.695679 63.0 632.596497 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353413 PEPMASS=424.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 231.0743 Da; putative annotation: N/A; putative formula: C9H13NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B5:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353413 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353413 SCANS=31874 57.034801 46.0 59.014198 129.0 71.050598 37.0 72.993599 69.0 73.029999 37.0 83.050697 34.0 85.029999 53.0 87.009201 74.0 98.025497 31.0 99.045898 32.0 111.045898 37.0 124.040604 37.0 138.056 34.0 147.083099 33.0 230.127106 44.0 230.160202 56.0 231.077698 39.0 243.083405 51.0 247.0737 56.0 248.077606 112.0 248.134796 45.0 248.170807 42.0 256.140686 56.0 257.055511 36.0 258.061096 57.0 260.112701 36.0 274.116791 34.0 274.148895 119.0 285.089996 50.0 286.09201 233.0 292.122406 42.0 292.161499 97.0 300.128815 35.0 302.086212 40.0 312.072693 141.0 318.142914 116.0 318.182312 38.0 319.097504 35.0 320.098206 102.0 330.08429 66.0 334.07901 71.0 334.135406 33.0 336.151215 179.0 344.097412 180.0 352.087585 37.0 362.124298 155.0 380.137085 287.0 406.104187 193.0 424.123993 999.0 424.168396 407.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353414 PEPMASS=243.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE (delta mass: 94.0139 Da; putative annotation: N/A; putative formula: H-2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048173blank_3Philic_P3c6_01_14257:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353414 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353414 SCANS=31875 35.424702 24.0 38.0881 24.0 40.9781 59.0 41.9986 985.0 42.0271 28.0 43.019501 177.0 44.2799 24.0 50.0037 182.0 56.7187 175.0 59.011299 24.0 68.994598 35.0 78.863503 24.0 85.028801 83.0 97.0271 130.0 97.435997 31.0 101.023102 189.0 101.036797 144.0 108.099098 102.0 110.220703 24.0 111.020203 116.0 112.393303 24.0 119.307602 26.0 119.5839 128.0 122.2658 28.0 123.009102 61.0 125.009201 116.0 137.037994 172.0 137.920105 24.0 140.034805 78.0 144.061905 90.0 150.091995 154.0 153.030197 999.0 153.449402 61.0 153.620804 87.0 153.711304 57.0 153.823593 28.0 154.0289 87.0 154.057602 97.0 155.032593 163.0 170.048004 128.0 170.1922 24.0 183.040405 144.0 191.172806 24.0 192.984299 24.0 203.056702 135.0 208.125397 24.0 214.030502 102.0 225.062103 90.0 243.065994 135.0 243.142593 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353415 PEPMASS=959.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 456.1479 Da; putative annotation: N/A; putative formula: C17H28O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353415 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353415 SCANS=31876 101.028999 19.0 161.044205 457.0 311.091705 33.0 473.151489 165.0 557.151917 179.0 557.186584 45.0 575.18219 137.0 635.192627 454.0 677.209229 494.0 719.225708 229.0 737.234314 670.0 797.248108 589.0 839.258911 797.0 881.294495 422.0 899.296326 57.0 899.319397 171.0 941.357422 175.0 959.233276 353.0 959.285217 735.0 959.320923 529.0 959.380981 999.0 959.480713 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353416 PEPMASS=838.713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 659.6573 Da; putative annotation: N/A; putative formula: C44H85NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:625_SPC-WM_n:scan:7166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353416 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353416 SCANS=31877 83.012802 48.0 85.028702 115.0 89.023697 999.0 95.0131 76.0 95.669296 47.0 101.023598 962.0 111.661102 46.0 113.023598 443.0 119.034103 204.0 120.160896 37.0 131.034805 47.0 143.034302 62.0 149.045303 51.0 152.995499 126.0 161.044998 75.0 164.766495 40.0 203.954895 46.0 283.264893 166.0 296.149414 42.0 305.047089 132.0 393.376007 57.0 418.405212 72.0 676.660095 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353417 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 248.0328 Da; putative annotation: N/A; putative formula: C5H8N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353417 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353417 SCANS=31878 57.034199 87.0 59.0135 135.0 69.034302 31.0 71.013496 121.0 72.992798 98.0 73.029099 332.0 75.008698 40.0 80.965202 45.0 81.034401 35.0 83.013496 46.0 85.029099 64.0 87.008598 82.0 89.024101 999.0 95.050003 37.0 96.959801 32.0 97.029198 158.0 99.008797 50.0 99.044601 60.0 101.024101 189.0 107.050499 32.0 109.065498 50.0 111.044998 49.0 112.040298 44.0 113.023804 81.0 115.039803 38.0 121.0653 58.0 123.045197 41.0 125.0242 40.0 125.060303 30.0 131.034302 71.0 135.0448 32.0 135.081894 42.0 137.061096 46.0 147.0811 34.0 149.061005 38.0 149.096497 34.0 159.081207 41.0 159.117096 30.0 161.045898 39.0 161.098007 42.0 163.076294 51.0 175.076294 32.0 175.113098 33.0 177.091995 44.0 185.097 38.0 203.107498 100.0 229.122894 38.0 233.067505 52.0 247.099594 33.0 293.088287 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353418 PEPMASS=353.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 220.1106 Da; putative annotation: N/A; putative formula: C13H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_050:scan:3653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353418 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353418 SCANS=31879 57.033401 934.0 57.5285 139.0 59.012798 999.0 71.049202 381.0 72.992203 361.0 73.028198 677.0 83.049103 177.0 85.028198 249.0 85.064499 246.0 87.007896 401.0 87.044296 367.0 95.0494 172.0 97.028 182.0 97.064499 214.0 99.0439 208.0 109.064598 188.0 111.043404 265.0 113.059097 207.0 115.039101 187.0 125.059799 203.0 125.584297 173.0 127.074997 198.0 135.080399 233.0 149.097595 210.0 152.462097 156.0 153.088806 167.0 161.097794 203.0 163.074905 181.0 163.112503 206.0 177.126602 272.0 189.127304 202.0 191.106796 230.0 233.153595 222.0 247.166199 224.0 265.172607 245.0 309.200287 238.0 353.177612 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353419 PEPMASS=511.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 336.2671 Da; putative annotation: N/A; putative formula: C21H36O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine_74_Top10_NEG:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353419 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353419 SCANS=31880 57.033901 49.0 57.034401 47.0 71.012398 55.0 71.013 103.0 71.013603 146.0 71.014099 128.0 71.014702 78.0 72.992104 49.0 72.992699 77.0 72.993301 78.0 72.993896 50.0 75.007103 92.0 75.007698 205.0 75.008301 327.0 75.008904 348.0 75.009598 232.0 75.010201 118.0 85.027901 82.0 85.028603 164.0 85.029404 246.0 85.030098 234.0 85.030899 148.0 85.031601 68.0 87.008598 43.0 87.0093 45.0 95.013802 47.0 99.008301 39.0 99.009201 46.0 113.021896 66.0 113.023003 138.0 113.024101 214.0 113.025299 209.0 113.026398 134.0 113.027603 64.0 175.024597 52.0 175.026703 49.0 335.209991 79.0 335.21579 165.0 335.221588 253.0 335.227386 242.0 335.233185 155.0 335.239105 75.0 511.261292 149.0 511.272186 433.0 511.283203 750.0 511.294189 999.0 511.305115 818.0 511.316101 494.0 511.327087 193.0 511.338013 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353420 PEPMASS=268.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 75.0477 Da; putative annotation: N/A; putative formula: C6H5NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353420 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353420 SCANS=31881 51.073898 45.0 54.2617 49.0 59.012798 937.0 60.016102 216.0 60.0285 49.0 71.012901 253.0 73.028397 304.0 74.023697 68.0 74.031799 191.0 74.390602 43.0 81.4207 45.0 83.013 45.0 87.007599 154.0 89.023399 486.0 90.026497 66.0 93.033401 58.0 99.466797 47.0 101.023102 348.0 102.026703 208.0 104.034203 199.0 110.023697 53.0 113.023201 127.0 114.026604 75.0 115.002197 58.0 119.0494 73.0 124.039497 64.0 128.0345 91.0 130.983704 52.0 138.055801 80.0 152.034805 90.0 162.091507 194.0 163.038605 109.0 163.059906 67.0 166.062805 48.0 176.070801 106.0 178.049896 150.0 178.087006 259.0 180.065704 685.0 182.080307 61.0 188.070999 88.0 196.061203 89.0 202.051193 60.0 206.081299 224.0 222.076096 83.0 224.0923 717.0 250.041901 67.0 250.072098 573.0 268.050293 72.0 268.08139 999.0 268.150208 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353421 PEPMASS=535.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 31.9854 Da; putative annotation: N/A; putative formula: HP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353421 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353421 SCANS=31882 57.0336 143.0 59.012699 209.0 71.013 114.0 72.992203 138.0 73.028397 510.0 75.007797 111.0 78.958099 179.0 79.956497 497.0 80.964302 999.0 81.033401 93.0 83.0131 94.0 83.049202 119.0 85.028503 216.0 87.007599 203.0 94.980003 120.0 96.959099 126.0 97.028603 166.0 99.0075 142.0 99.044502 138.0 101.0233 171.0 107.0495 127.0 109.028503 115.0 110.024002 103.0 111.007301 109.0 112.039497 89.0 113.023499 234.0 115.038803 137.0 116.927902 175.0 121.065201 122.0 123.0439 144.0 125.023201 194.0 127.039597 105.0 139.039093 172.0 149.060394 93.0 151.039398 134.0 151.075394 99.0 155.362595 88.0 177.092407 97.0 189.092606 89.0 201.057205 93.0 221.049301 417.0 239.107895 99.0 257.083405 93.0 281.115295 89.0 325.144409 92.0 327.162201 132.0 415.143311 129.0 491.167694 202.0 503.158508 89.0 535.168884 763.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353422 PEPMASS=483.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 140.0758 Da; putative annotation: N/A; putative formula: C8H13P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D3_Tomato_170406194948:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353422 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353422 SCANS=31883 52.962399 115.0 57.033401 145.0 59.0131 575.0 59.560001 123.0 67.632004 100.0 68.994904 132.0 69.033997 119.0 71.013 283.0 73.028503 220.0 76.006599 134.0 77.0569 132.0 78.958504 227.0 83.050102 469.0 85.029602 260.0 87.044502 172.0 90.387703 128.0 90.737602 122.0 99.0448 144.0 102.041298 120.0 112.985703 999.0 115.039902 166.0 121.401497 141.0 125.059998 161.0 137.099594 125.0 139.075806 176.0 146.180405 130.0 148.609299 140.0 214.757904 140.0 278.914886 211.0 334.133301 150.0 381.152588 140.0 483.200104 261.0 483.260498 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353423 PEPMASS=661.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 467.3249 Da; putative annotation: N/A; putative formula: C26H45NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P7_D11_12:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353423 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353423 SCANS=31884 59.012901 202.0 68.862503 17.0 71.0131 130.0 85.028702 110.0 89.024002 102.0 101.024002 45.0 109.029297 28.0 138.335999 19.0 140.071503 36.0 143.107498 250.0 143.117706 22.0 143.682999 19.0 144.838501 23.0 146.628799 20.0 156.139008 355.0 194.103195 166.0 198.150604 25.0 230.767807 20.0 242.1772 39.0 302.199005 27.0 320.177887 24.0 320.207703 999.0 544.214478 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353424 PEPMASS=673.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.2697 Da; putative annotation: N/A; putative formula: C22H36N6O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5037 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353424 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353424 SCANS=31885 56.316299 113.0 59.012798 362.0 63.904099 87.0 68.361702 94.0 71.012802 866.0 72.991997 123.0 73.757202 76.0 74.437401 107.0 74.4776 116.0 74.540604 90.0 75.007896 180.0 76.653099 78.0 77.793098 83.0 80.964203 345.0 82.9478 99.0 85.028503 565.0 87.007698 271.0 91.948601 96.0 99.0075 110.0 113.023399 999.0 115.025002 90.0 116.370201 100.0 132.404404 105.0 137.049606 91.0 151.995605 117.0 154.166901 94.0 164.985504 109.0 167.281403 97.0 171.725906 94.0 175.024002 127.0 225.007401 227.0 303.501892 260.0 459.123901 109.0 542.438416 87.0 637.936523 96.0 672.509216 290.0 673.304871 202.0 673.515686 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353425 PEPMASS=379.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 36.0249 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081039:mtab_Harriet_ft_2014_1027_19:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353425 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353425 SCANS=31886 115.2742 10.0 131.098495 16.0 144.980896 36.0 174.910294 24.0 185.027695 43.0 187.030899 12.0 190.805496 24.0 199.044098 10.0 200.974701 12.0 205.194305 11.0 207.117996 15.0 215.118393 450.0 219.107193 15.0 225.152206 15.0 229.116501 77.0 233.094299 58.0 235.139694 47.0 242.858704 87.0 245.121704 28.0 255.220703 56.0 265.090302 35.0 271.191101 19.0 284.828888 999.0 285.951508 14.0 299.154297 28.0 310.212402 20.0 310.829498 104.0 315.085297 28.0 332.893311 59.0 334.796509 31.0 335.397308 22.0 343.152313 164.0 351.236115 58.0 361.120514 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353426 PEPMASS=591.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 371.3025 Da; putative annotation: N/A; putative formula: C21H41NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353426 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353426 SCANS=31887 71.012199 133.0 72.584396 24.0 83.012398 79.0 89.022697 287.0 89.926201 28.0 100.038696 999.0 100.132698 30.0 101.022697 780.0 101.029404 39.0 119.033401 917.0 121.575401 28.0 140.192307 29.0 142.049301 60.0 160.059998 59.0 172.370499 28.0 220.081802 56.0 238.558899 27.0 324.290985 49.0 461.955414 30.0 545.377686 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353427 PEPMASS=475.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 298.1938 Da; putative annotation: N/A; putative formula: C13H26N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S57_neg_1:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353427 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353427 SCANS=31888 57.0336 370.0 59.012901 539.0 71.012901 151.0 71.049103 179.0 72.992104 204.0 73.028503 224.0 79.956299 186.0 80.964302 316.0 83.049103 182.0 85.028297 186.0 85.064796 158.0 87.007797 193.0 87.044098 193.0 95.049301 138.0 96.959 337.0 97.028297 133.0 97.064796 224.0 99.044098 182.0 109.064903 248.0 111.044197 216.0 111.080597 136.0 113.023804 120.0 116.927696 139.0 121.065002 175.0 123.044098 142.0 123.080597 222.0 125.059601 166.0 126.903999 138.0 135.080505 148.0 137.059998 133.0 137.096207 199.0 139.075806 163.0 149.096207 134.0 151.076004 177.0 153.091095 154.0 161.096603 135.0 163.111893 129.0 165.091599 128.0 179.1064 115.0 191.1073 120.0 203.1073 118.0 218.495102 236.0 315.193787 114.0 343.227814 122.0 369.243011 185.0 387.254608 245.0 413.270111 202.0 431.231201 201.0 431.281097 372.0 475.272003 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353428 PEPMASS=565.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 88.0164 Da; putative annotation: N/A; putative formula: C3H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097039_n:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353428 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353428 SCANS=31889 59.012402 609.0 63.7136 44.0 67.808197 48.0 71.012199 392.0 71.798302 49.0 79.4776 53.0 85.027901 52.0 87.007103 132.0 88.396103 53.0 89.023003 534.0 95.360703 53.0 95.667603 59.0 101.023102 96.0 101.559998 55.0 113.023102 57.0 115.332497 62.0 121.027901 78.0 138.6642 54.0 142.787903 52.0 153.018204 88.0 153.054901 58.0 160.051605 60.0 166.026306 223.0 173.061096 66.0 179.033295 52.0 181.049698 999.0 190.063202 78.0 197.045395 114.0 203.034805 69.0 205.086594 191.0 217.050797 110.0 218.0578 323.0 233.081696 681.0 355.083893 90.0 370.105804 122.0 385.129791 733.0 389.159302 236.0 415.139893 89.0 565.193176 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353429 PEPMASS=333.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 107.0773 Da; putative annotation: N/A; putative formula: C7H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T38_Final:scan:10332 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353429 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353429 SCANS=31890 55.9888 13.0 56.872601 16.0 61.987701 34.0 74.873596 17.0 79.936203 18.0 91.913696 19.0 101.024399 18.0 105.0345 20.0 106.0662 142.0 107.069504 19.0 112.985703 90.0 120.045502 33.0 120.892502 17.0 122.061203 162.0 124.306602 15.0 132.045395 69.0 138.056107 166.0 139.059494 28.0 150.056 35.0 178.319107 16.0 201.184692 17.0 215.1194 21.0 217.074493 29.0 231.791794 16.0 233.009003 28.0 241.097794 36.0 275.726715 17.0 276.769012 17.0 287.070099 20.0 289.119385 999.0 289.144012 24.0 290.122711 169.0 296.169403 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353430 PEPMASS=1217.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 876.4487 Da; putative annotation: N/A; putative formula: C56H52N12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:4235 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353430 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353430 SCANS=31891 85.028397 90.0 89.0233 171.0 92.295097 45.0 95.012604 76.0 101.0233 216.0 112.984596 999.0 112.993599 52.0 113.023399 520.0 119.033897 59.0 124.015503 54.0 125.023499 47.0 126.903999 119.0 139.673904 46.0 141.017395 56.0 143.034195 68.0 161.044998 621.0 181.755493 40.0 243.046997 52.0 303.158691 160.0 323.098389 77.0 345.080505 57.0 359.19101 43.0 396.806091 41.0 657.385193 51.0 881.481628 51.0 899.497681 209.0 941.501282 64.0 985.522217 47.0 1043.547119 151.0 1061.544312 96.0 1065.517944 61.0 1083.52356 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353431 PEPMASS=689.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 510.0589 Da; putative annotation: N/A; putative formula: C21H22N2O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:677_SFG-GM_n:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353431 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353431 SCANS=31892 83.012802 62.0 85.028603 94.0 87.0075 37.0 89.017097 26.0 89.023499 999.0 89.0299 28.0 90.026802 49.0 95.012703 63.0 99.008202 25.0 100.932404 49.0 101.023499 896.0 101.031097 41.0 101.992599 21.0 102.027199 47.0 113.015404 37.0 113.023499 481.0 114.0271 39.0 115.919601 30.0 119.033997 534.0 120.037697 40.0 126.978798 20.0 131.034302 42.0 143.033905 83.0 149.044998 22.0 158.975006 34.0 161.0448 56.0 179.055695 55.0 181.158798 34.0 198.185593 79.0 199.169403 114.0 200.173798 27.0 224.201401 245.0 225.205704 42.0 237.222107 81.0 240.196106 77.0 241.2005 24.0 263.237488 76.0 295.015015 21.0 305.034088 45.0 432.418213 31.0 433.423401 43.0 449.413513 21.0 450.425415 58.0 451.433411 28.0 480.366699 43.0 480.4422 673.0 481.364105 31.0 481.444885 681.0 490.574585 24.0 643.491882 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353432 PEPMASS=455.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:205060 (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_504:scan:6555 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353432 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353432 SCANS=31893 60.594799 85.0 63.961899 999.0 64.485298 73.0 65.503197 81.0 65.865997 73.0 66.617996 95.0 69.034103 221.0 78.985603 795.0 96.994102 73.0 115.499496 77.0 163.1922 71.0 221.105392 96.0 223.087708 184.0 232.216599 85.0 277.097504 337.0 384.980011 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353433 PEPMASS=363.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 126.0589 Da; putative annotation: N/A; putative formula: C9H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353433 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353433 SCANS=31894 57.033699 132.0 59.013 242.0 69.033798 96.0 71.013 165.0 72.992203 236.0 73.028603 233.0 75.007698 208.0 81.033798 81.0 83.0494 112.0 85.028503 230.0 87.007896 255.0 87.044098 187.0 89.023598 104.0 95.049103 90.0 97.028503 226.0 99.044197 139.0 101.023399 214.0 103.002602 96.0 109.065102 86.0 111.044502 149.0 113.023598 144.0 113.060204 108.0 115.039299 88.0 121.065498 79.0 123.044403 108.0 123.080704 76.0 124.039299 84.0 125.023697 73.0 125.060097 90.0 127.0392 91.0 129.054794 113.0 137.059906 111.0 141.054794 88.0 143.034393 76.0 151.075806 81.0 220.266693 202.0 220.294098 158.0 244.098099 145.0 287.102814 128.0 301.119202 172.0 317.1138 102.0 319.130493 238.0 325.131409 136.0 327.108887 132.0 327.14801 127.0 331.097504 82.0 345.111786 95.0 345.156006 77.0 363.115906 999.0 363.163605 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353434 PEPMASS=240.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 47.0454 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D189_NEG:scan:2339 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353434 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353434 SCANS=31895 71.013199 999.0 71.5382 187.0 71.9841 181.0 72.016502 671.0 77.595497 184.0 77.676399 157.0 80.439796 240.0 81.892403 162.0 85.0289 248.0 89.023598 786.0 90.027 443.0 93.117203 179.0 97.994797 156.0 100.490601 217.0 101.023598 744.0 102.026901 542.0 105.645103 194.0 113.023697 361.0 114.027 456.0 119.033997 277.0 120.037102 282.0 126.053299 211.0 139.172607 214.0 148.774902 226.0 148.797607 241.0 148.809296 210.0 158.283997 169.0 180.768097 189.0 182.1698 192.0 193.035294 175.0 229.246902 218.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353435 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 334.1439 Da; putative annotation: N/A; putative formula: C12H18N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B1:scan:3147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353435 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353435 SCANS=31896 51.906502 73.0 57.034801 84.0 59.014099 171.0 71.050598 53.0 72.9935 90.0 73.0299 87.0 78.919197 75.0 83.050598 430.0 84.053802 86.0 85.029999 50.0 87.009102 94.0 87.0457 55.0 95.050697 54.0 97.0299 52.0 97.066498 50.0 113.025299 65.0 115.0411 61.0 116.929604 58.0 125.0616 59.0 127.040604 96.0 130.088501 68.0 135.082306 47.0 137.061401 49.0 149.061798 49.0 161.097702 50.0 175.113403 46.0 205.124298 50.0 215.144897 51.0 229.161194 62.0 231.140106 61.0 240.124298 58.0 241.127701 65.0 243.174698 47.0 247.171097 64.0 255.176605 52.0 273.151215 81.0 273.187408 67.0 291.197906 56.0 317.176788 124.0 317.2146 46.0 335.188202 85.0 354.211212 86.0 357.263092 88.0 361.162689 153.0 379.174713 175.0 405.147705 176.0 423.160614 223.0 449.135498 117.0 467.156586 999.0 467.300293 307.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353436 PEPMASS=455.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 276.027 Da; putative annotation: N/A; putative formula: C13H8O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T32_Pre:scan:6980 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353436 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353436 SCANS=31897 50.217499 52.0 59.013199 210.0 63.6698 72.0 64.230698 61.0 65.789497 68.0 70.424599 75.0 71.013298 197.0 72.566803 61.0 78.598297 62.0 80.9842 68.0 89.0242 409.0 91.913399 245.0 101.024399 557.0 101.060799 152.0 110.107002 77.0 112.864502 81.0 113.024696 131.0 115.0401 114.0 117.056 107.0 122.523903 75.0 125.024597 161.0 125.950401 66.0 126.566704 65.0 128.035507 111.0 161.024597 84.0 161.082001 999.0 163.040298 97.0 169.014404 222.0 191.035202 148.0 225.765793 94.0 235.024796 82.0 247.025101 224.0 248.028793 276.0 249.040604 123.0 259.996307 254.0 261.004211 532.0 273.004486 75.0 274.007904 213.0 275.020203 133.0 293.125092 92.0 335.040985 332.0 395.061493 445.0 396.066193 188.0 413.014893 303.0 418.764099 78.0 435.257385 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353437 PEPMASS=311.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 101.1131 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084716:UDN_Project08_P1_A_48739667-ecf3-4151-add8-0ff94a665b53_L_012_NEG_12Dec17_Brandi-WCSH5813:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353437 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353437 SCANS=31898 157.054001 182.0 183.615997 137.0 210.057999 115.0 228.078506 190.0 267.163788 999.0 268.977814 107.0 275.211609 89.0 282.150391 315.0 293.188385 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353438 PEPMASS=1077.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 916.4961 Da; putative annotation: N/A; putative formula: C50H64N10O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8422:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353438 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353438 SCANS=31899 71.014503 163.0 85.030197 31.0 85.998596 53.0 87.013298 44.0 97.025398 88.0 101.022499 133.0 106.351402 23.0 113.022797 661.0 115.040802 44.0 125.022003 61.0 131.032806 68.0 143.0298 87.0 157.013397 55.0 161.045197 156.0 175.036301 80.0 181.054001 45.0 217.068802 433.0 218.075195 27.0 235.081497 97.0 247.085007 31.0 277.093811 26.0 293.081696 23.0 301.179688 23.0 316.885986 23.0 321.572113 40.0 333.200714 21.0 386.999695 31.0 391.997986 30.0 439.143707 46.0 457.169189 52.0 591.347778 111.0 592.368225 21.0 592.522522 18.0 687.368591 23.0 693.397888 30.0 694.433289 38.0 735.378418 17.0 753.398682 68.0 804.770691 12.0 867.465576 17.0 885.405884 31.0 885.453308 43.0 961.479126 20.0 1016.718201 24.0 1028.820679 13.0 1030.570679 27.0 1031.518066 999.0 1032.511475 414.0 1032.590576 27.0 1033.503906 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353439 PEPMASS=545.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 334.1058 Da; putative annotation: N/A; putative formula: C20H19N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097007_n:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353439 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353439 SCANS=31900 56.742802 167.0 59.012299 986.0 60.2556 148.0 62.589199 166.0 66.965797 191.0 67.736397 203.0 69.546898 182.0 71.012199 890.0 71.015503 166.0 81.033203 192.0 85.338097 173.0 89.022697 837.0 93.844101 194.0 97.999496 999.0 99.007301 272.0 101.023003 447.0 113.022797 227.0 125.023003 312.0 131.069794 200.0 168.042404 250.0 176.453201 192.0 180.854095 234.0 193.0784 193.0 233.066101 203.0 238.5186 241.0 262.121185 265.0 293.088898 409.0 343.911499 193.0 409.995605 229.0 545.191528 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353440 PEPMASS=319.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Phe (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample5_1295_SN_1LNEG:scan:2474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353440 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353440 SCANS=31901 58.028801 52.0 59.012798 76.0 70.028702 18.0 72.008003 40.0 91.054298 143.0 118.0653 16.0 126.091301 24.0 128.070602 27.0 129.102402 732.0 130.032303 20.0 146.081604 18.0 147.044296 326.0 147.080307 13.0 153.1026 78.0 154.086502 160.0 164.070999 999.0 171.113205 881.0 183.112793 19.0 187.112198 13.0 216.138199 19.0 220.582306 19.0 231.066605 10.0 231.102402 10.0 231.139297 28.0 233.165802 776.0 233.185898 13.0 257.155487 10.0 275.092407 20.0 275.128601 40.0 275.175903 81.0 277.12439 15.0 277.155609 51.0 319.082092 15.0 319.121185 40.0 319.165588 636.0 319.211212 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353441 PEPMASS=477.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 282.1259 Da; putative annotation: N/A; putative formula: C18H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:2541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353441 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353441 SCANS=31902 57.0336 338.0 59.012798 491.0 71.012802 205.0 72.992203 205.0 73.028397 999.0 78.958 809.0 79.956398 430.0 80.964302 818.0 85.028397 322.0 87.007797 227.0 95.049103 184.0 96.968399 169.0 97.028603 173.0 99.007599 266.0 99.043701 236.0 101.0233 291.0 111.008102 228.0 111.044296 186.0 113.0597 163.0 121.064903 165.0 123.044296 238.0 125.023598 269.0 137.059906 260.0 139.038895 153.0 147.080597 177.0 149.059692 175.0 161.059402 152.0 220.9272 492.0 243.101501 171.0 255.140198 173.0 269.11911 269.0 269.154114 178.0 271.135193 180.0 285.1492 155.0 287.161987 151.0 295.134705 157.0 299.1297 180.0 313.145111 345.0 313.18161 199.0 325.1474 162.0 327.159607 156.0 329.139587 240.0 357.134613 340.0 357.174103 306.0 359.153809 196.0 369.094696 177.0 401.115509 167.0 433.140198 206.0 433.194214 367.0 477.178711 821.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353442 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 298.1208 Da; putative annotation: N/A; putative formula: C18H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353442 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353442 SCANS=31903 57.0336 236.0 59.012901 462.0 69.033798 125.0 71.013298 155.0 72.992203 386.0 73.028503 479.0 75.007797 240.0 83.049103 128.0 85.028503 201.0 87.007896 333.0 93.033203 107.0 97.028603 290.0 99.007698 145.0 99.043999 115.0 101.023598 160.0 107.0495 124.0 109.029198 161.0 111.007896 164.0 111.044296 188.0 113.023804 167.0 115.0392 172.0 115.920197 137.0 116.927696 241.0 121.065498 135.0 123.044296 204.0 124.039299 115.0 125.023804 153.0 127.039001 151.0 137.060303 163.0 139.039505 173.0 149.060303 124.0 151.076706 171.0 163.076508 157.0 165.055206 193.0 173.060196 103.0 175.076401 127.0 179.070404 109.0 187.076904 114.0 189.091705 118.0 194.043793 117.0 201.090698 148.0 225.919998 107.0 225.942093 135.0 297.11731 127.0 311.127899 132.0 329.144012 109.0 345.134186 104.0 417.165314 153.0 461.156097 160.0 493.172913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353443 PEPMASS=529.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 336.2308 Da; putative annotation: N/A; putative formula: C20H32O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:5506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353443 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353443 SCANS=31904 59.012501 222.0 71.012398 426.0 71.640198 117.0 72.112099 120.0 72.991798 179.0 75.007401 432.0 77.6866 132.0 85.028 711.0 87.007797 157.0 89.022797 199.0 99.0075 161.0 113.023102 425.0 115.039001 164.0 117.713799 129.0 143.909698 124.0 158.300797 133.0 353.233612 188.0 529.265503 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353444 PEPMASS=780.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 586.9646 Da; putative annotation: N/A; putative formula: C10H17N5O16P4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDIA3_1_C18neg:scan:4191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353444 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353444 SCANS=31905 71.012497 193.0 72.991798 91.0 75.007401 94.0 79.956001 128.0 85.028099 275.0 87.007401 157.0 89.023003 68.0 93.033203 50.0 95.012398 80.0 96.958702 68.0 99.0075 110.0 103.002296 60.0 113.023102 506.0 123.043999 161.0 125.023201 76.0 134.036102 558.0 135.0448 117.0 145.060898 57.0 149.059692 123.0 150.031097 77.0 151.039001 173.0 159.029007 69.0 161.023499 90.0 163.039001 58.0 165.054596 50.0 173.0448 162.0 175.024002 97.0 177.054794 71.0 179.034195 96.0 191.034607 65.0 191.055405 236.0 193.035599 52.0 193.049896 999.0 194.053497 113.0 200.008896 67.0 203.001297 136.0 205.049896 49.0 206.997192 73.0 207.065598 53.0 209.081604 56.0 215.0327 71.0 297.004913 57.0 333.059906 60.0 335.076691 62.0 349.053894 172.0 367.102997 145.0 375.070099 102.0 383.044006 87.0 389.085693 161.0 407.096405 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353445 PEPMASS=505.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 294.1252 Da; putative annotation: N/A; putative formula: C11H22N2O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P6_A6:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353445 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353445 SCANS=31906 54.8979 107.0 59.013302 873.0 61.390701 114.0 63.261501 91.0 71.013298 473.0 83.267799 138.0 89.024002 760.0 101.0242 474.0 113.024498 255.0 119.035004 205.0 126.634697 112.0 149.060898 275.0 193.078094 126.0 227.071701 488.0 297.149902 197.0 315.161499 999.0 443.419098 132.0 477.214111 681.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353446 PEPMASS=491.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 148.0734 Da; putative annotation: N/A; putative formula: C6H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:8035 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353446 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353446 SCANS=31907 51.8162 41.0 59.013199 325.0 60.479301 52.0 65.353203 54.0 71.013298 256.0 73.0448 65.0 78.813599 61.0 82.438103 52.0 83.050003 56.0 85.028999 67.0 89.024101 278.0 91.912399 91.0 91.914703 99.0 94.625603 64.0 101.0242 67.0 117.8228 66.0 119.050301 65.0 123.008797 185.0 125.024399 250.0 126.401703 57.0 151.003403 70.0 156.092102 65.0 160.0504 68.0 161.060898 84.0 164.037506 70.0 166.998703 69.0 169.014206 999.0 174.325806 67.0 187.076294 70.0 190.026093 60.0 203.071701 89.0 225.5905 67.0 249.039001 62.0 275.020599 71.0 300.998688 209.0 311.129211 149.0 313.108704 63.0 325.10849 172.0 341.139313 150.0 344.126892 93.0 345.128906 92.0 355.831085 65.0 359.149689 709.0 360.153503 246.0 491.191589 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353447 PEPMASS=541.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 196.0204 Da; putative annotation: N/A; putative formula: C2N10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D005d0:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353447 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353447 SCANS=31908 50.493801 31.0 59.012299 37.0 66.257797 34.0 71.721397 38.0 77.552696 45.0 80.032898 42.0 83.048798 73.0 96.871902 40.0 96.9589 129.0 102.269096 48.0 106.485298 38.0 109.028397 154.0 121.028198 182.0 121.499802 40.0 133.173203 39.0 135.044006 152.0 136.501099 39.0 147.044403 357.0 153.001495 55.0 165.041199 452.0 165.054703 118.0 167.016907 131.0 177.055496 82.0 179.070602 83.0 180.012405 321.0 181.015396 130.0 182.027603 187.0 183.030197 46.0 197.027206 105.0 205.086899 178.0 211.042801 88.0 213.021805 59.0 239.074905 54.0 361.111786 999.0 362.114685 70.0 377.107788 152.0 417.436188 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353448 PEPMASS=375.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 132.0792 Da; putative annotation: N/A; putative formula: C6H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_21a_NEG:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353448 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353448 SCANS=31909 54.239201 50.0 66.875603 66.0 71.012604 95.0 72.991997 64.0 78.917801 122.0 78.958099 308.0 80.915604 101.0 80.964104 239.0 87.007797 392.0 89.023201 89.0 96.9589 999.0 96.968803 94.0 98.060097 100.0 100.0392 130.0 108.044197 136.0 113.023102 92.0 126.054497 89.0 126.903702 122.0 128.0345 76.0 138.969604 76.0 142.158005 57.0 145.357803 55.0 152.984802 80.0 158.991501 61.0 216.387695 63.0 219.204102 393.0 225.007797 91.0 375.057587 896.0 375.275513 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353449 PEPMASS=312.823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 137.7981 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D170_NEG:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353449 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353449 SCANS=31910 50.548302 29.0 51.8904 28.0 64.808098 27.0 71.0131 121.0 75.008202 241.0 80.808403 28.0 85.028999 432.0 87.008003 119.0 89.023598 85.0 95.013298 144.0 99.008202 234.0 101.394798 27.0 103.0028 39.0 108.382004 27.0 113.0196 35.0 113.023697 579.0 114.026802 41.0 115.002998 52.0 117.018501 58.0 126.904297 999.0 129.018402 56.0 133.135895 30.0 134.059692 34.0 136.070297 49.0 136.076004 879.0 136.329407 26.0 137.078995 81.0 148.205902 25.0 159.639603 35.0 175.023605 59.0 217.141907 29.0 230.653397 27.0 243.2332 28.0 266.733887 25.0 291.230804 28.0 312.1073 318.0 313.110504 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353450 PEPMASS=384.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 1-phosphate (delta mass: 155.0214 Da; putative annotation: N/A; putative formula: C6H5NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_QCMix_Neg_MS2:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353450 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353450 SCANS=31911 67.373199 13.0 78.778397 12.0 78.958603 691.0 91.301201 12.0 96.968903 43.0 102.252602 11.0 108.256897 12.0 133.015198 31.0 138.979706 51.0 150.041702 477.0 172.317902 13.0 178.269897 25.0 178.279007 26.0 179.550705 11.0 192.990005 51.0 197.873001 18.0 211.000504 97.0 215.884506 13.0 222.188599 11.0 243.877396 27.0 249.796097 13.0 250.7948 13.0 251.989304 33.0 266.794495 15.0 282.083405 126.0 366.021393 298.0 367.025513 16.0 384.031891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353451 PEPMASS=264.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 43.9717 Da; putative annotation: N/A; putative formula: CS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_PTJ0183_3:scan:4278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353451 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353451 SCANS=31912 59.0126 784.0 70.028603 50.0 71.012604 325.0 72.991898 74.0 75.007401 100.0 86.023399 120.0 87.007301 66.0 89.020302 76.0 89.023102 792.0 90.736099 48.0 96.044098 368.0 98.0233 92.0 100.0028 104.0 100.039001 181.0 101.023102 169.0 103.002296 205.0 105.017998 288.0 110.023598 79.0 112.039101 158.0 112.058296 50.0 112.984398 204.0 116.033997 73.0 118.049698 200.0 124.039101 84.0 127.002296 59.0 129.018097 104.0 130.013199 189.0 130.049805 500.0 132.0289 92.0 132.065308 62.0 138.018402 98.0 140.034103 47.0 142.049896 999.0 142.997299 148.0 144.0289 80.0 145.013199 277.0 152.903 151.0 156.065506 79.0 160.023697 72.0 160.060303 265.0 163.023193 117.0 174.039902 583.0 184.060394 68.0 186.076096 317.0 191.080795 47.0 196.893402 140.0 204.050903 333.0 220.081497 122.0 264.054291 410.0 264.071899 208.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353452 PEPMASS=236.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 57.8225 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353452 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353452 SCANS=31913 57.0336 76.0 59.012901 590.0 71.012901 289.0 72.992104 302.0 73.028603 202.0 75.007797 110.0 78.958099 146.0 79.956398 614.0 80.964203 425.0 83.012901 103.0 85.028603 329.0 87.007797 718.0 87.9244 363.0 89.023598 352.0 96.959297 155.0 97.028503 113.0 99.008003 104.0 99.044098 82.0 99.925003 174.0 100.039497 169.0 101.023399 251.0 101.0429 100.0 102.947998 123.0 103.919296 999.0 109.028603 94.0 111.044403 84.0 113.0233 373.0 115.919998 134.0 116.927902 182.0 117.0186 127.0 123.945801 98.0 125.023697 89.0 126.018997 77.0 127.039597 84.0 129.0186 175.0 143.034302 88.0 146.938202 379.0 150.055496 98.0 161.045105 104.0 176.057404 87.0 190.927902 115.0 192.052399 422.0 193.071503 80.0 210.776596 108.0 235.046402 85.0 235.082703 152.0 237.007507 796.0 237.062103 374.0 237.087402 85.0 237.098694 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353453 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 258.126 Da; putative annotation: N/A; putative formula: C9H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_105:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353453 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353453 SCANS=31914 57.033798 630.0 59.0131 999.0 63.852901 111.0 69.033798 134.0 71.013298 154.0 71.0495 215.0 72.991997 369.0 73.028603 552.0 79.692902 108.0 80.964203 158.0 81.033798 130.0 83.049301 218.0 85.0289 241.0 87.007599 453.0 87.044403 220.0 95.049202 190.0 96.959 203.0 97.028198 217.0 97.065102 178.0 99.044899 298.0 100.933197 142.0 109.064796 239.0 111.044601 221.0 113.023499 166.0 113.059898 175.0 116.927101 482.0 121.064903 181.0 123.080399 259.0 125.023499 146.0 125.059097 222.0 126.903999 145.0 127.038498 191.0 135.081497 196.0 137.060394 132.0 137.097504 168.0 139.075195 132.0 141.056107 157.0 151.075699 140.0 175.112198 147.0 177.089996 140.0 178.292892 221.0 189.091797 127.0 189.127197 174.0 193.085907 142.0 201.086594 136.0 257.122314 120.0 347.192993 126.0 391.1987 207.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353454 PEPMASS=287.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 135.0459 Da; putative annotation: N/A; putative formula: C3H9N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL4_neg-rf:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353454 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353454 SCANS=31915 59.012001 196.0 71.020203 98.0 75.000702 98.0 77.039703 196.0 79.953201 98.0 82.992599 98.0 87.043098 196.0 94.981201 98.0 106.037498 489.0 107.042801 489.0 108.0382 98.0 109.029404 98.0 121.029602 98.0 123.007401 98.0 127.106102 98.0 134.067596 98.0 135.021194 98.0 136.073303 196.0 137.057098 98.0 141.092697 98.0 148.042404 98.0 149.013504 98.0 151.067307 98.0 152.996002 98.0 159.025497 98.0 161.050507 98.0 164.989197 98.0 165.090302 98.0 167.057205 98.0 169.063095 98.0 171.103104 98.0 179.059799 98.0 184.0495 196.0 185.042297 98.0 195.050293 98.0 197.067398 196.0 211.125793 98.0 215.0009 98.0 223.167496 98.0 227.021896 98.0 241.003296 98.0 241.121201 293.0 243.124298 815.0 251.103897 98.0 252.484406 98.0 257.037994 98.0 269.104797 587.0 269.213196 196.0 285.209808 196.0 287.221191 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353455 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 2.0313 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_103:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353455 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353455 SCANS=31916 57.033699 836.0 57.039398 226.0 59.012699 999.0 71.012604 239.0 71.048698 202.0 72.992104 985.0 73.028801 373.0 83.0495 402.0 85.028 485.0 87.0075 885.0 87.044197 268.0 95.0495 180.0 97.028198 420.0 97.064796 255.0 99.043701 308.0 107.048203 221.0 109.0644 318.0 111.044502 311.0 112.038597 196.0 113.0243 371.0 115.001999 213.0 121.063698 487.0 123.043503 345.0 123.081001 327.0 125.0252 197.0 125.059402 289.0 127.036697 180.0 133.101593 256.0 135.0802 636.0 137.059006 470.0 137.096298 253.0 139.039093 212.0 139.0755 188.0 149.059601 231.0 149.096405 286.0 153.054199 217.0 161.094696 189.0 163.075699 414.0 165.054993 195.0 165.088806 218.0 167.071396 230.0 175.076202 211.0 177.089706 487.0 177.123703 293.0 179.070007 266.0 191.073303 198.0 193.086899 262.0 203.106598 595.0 221.115906 530.0 369.069092 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353456 PEPMASS=523.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 360.0851 Da; putative annotation: N/A; putative formula: C10H22N2O8P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_2:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353456 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353456 SCANS=31917 57.0336 276.0 59.013 393.0 69.033798 189.0 71.012802 285.0 72.992104 241.0 73.028397 650.0 78.958298 310.0 79.956596 445.0 80.964401 563.0 81.033798 176.0 85.028603 380.0 87.007599 237.0 87.044403 229.0 89.078697 131.0 95.049103 145.0 97.0289 200.0 99.007797 305.0 101.023598 243.0 107.0495 152.0 110.974899 293.0 111.007698 244.0 111.044403 277.0 112.039497 179.0 113.023499 268.0 113.059303 159.0 115.919296 262.0 116.927597 535.0 125.060097 176.0 135.0811 145.0 137.059006 185.0 143.188599 158.0 145.050598 146.0 145.077896 143.0 149.060593 323.0 151.074997 166.0 163.076401 256.0 165.054901 251.0 169.708298 131.0 182.047699 143.0 219.570694 999.0 227.071503 145.0 231.954498 135.0 239.106995 205.0 297.149597 189.0 303.159607 165.0 341.145294 138.0 417.160095 154.0 447.1362 182.0 479.156799 278.0 523.15448 837.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353457 PEPMASS=386.715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 114.6456 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-01458_NEG:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353457 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353457 SCANS=31918 57.898201 117.0 66.356796 92.0 76.613197 88.0 80.6371 99.0 92.928001 852.0 94.925102 999.0 95.596703 106.0 98.021896 97.0 113.644897 101.0 137.664398 120.0 150.886597 412.0 152.883698 701.0 154.880905 172.0 161.121002 91.0 202.766495 92.0 209.436203 253.0 210.842407 191.0 212.839096 125.0 254.737106 117.0 301.130798 210.0 335.895203 98.0 382.483887 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353458 PEPMASS=581.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 420.1428 Da; putative annotation: N/A; putative formula: C14H24N6O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_9:scan:3308 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353458 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353458 SCANS=31919 55.017899 179.0 57.033501 145.0 59.012798 312.0 71.012802 129.0 72.992203 234.0 73.028503 999.0 75.007797 179.0 78.958 196.0 79.9561 378.0 80.964104 650.0 83.012901 162.0 83.049004 120.0 85.028198 170.0 87.007599 265.0 87.044098 166.0 97.028397 201.0 99.007896 338.0 99.044197 213.0 101.023399 200.0 111.007797 186.0 111.044197 191.0 113.023201 286.0 113.059998 147.0 115.919899 182.0 116.927597 314.0 121.0653 118.0 123.044098 178.0 123.080498 135.0 125.023201 168.0 125.060204 216.0 129.017899 119.0 135.044998 143.0 137.059799 252.0 139.039093 160.0 143.033905 153.0 147.080597 140.0 149.060196 162.0 151.075806 143.0 153.054703 148.0 161.058807 132.0 165.055496 188.0 165.0914 123.0 175.075699 126.0 177.090805 152.0 179.070694 112.0 187.075897 119.0 220.3022 145.0 220.328705 284.0 255.103699 128.0 581.196899 397.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353459 PEPMASS=253.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ala-His (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-PRF:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353459 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353459 SCANS=31920 59.0126 17.0 67.0289 29.0 70.028603 30.0 72.991699 38.0 73.039398 27.0 74.023499 36.0 80.036598 20.0 81.044601 214.0 87.055099 392.0 88.039001 22.0 89.023102 19.0 91.800598 15.0 93.044601 231.0 95.974998 28.0 97.039497 74.0 98.023499 159.0 101.023201 17.0 108.055496 33.0 109.039703 11.0 110.023697 22.0 110.071198 999.0 113.034401 24.0 115.050201 413.0 116.034302 50.0 116.070396 31.0 127.050003 24.0 129.065598 16.0 131.081604 53.0 132.055603 30.0 134.035004 32.0 136.050507 28.0 137.034698 63.0 145.061096 18.0 146.071304 106.0 150.065994 16.0 154.061295 995.0 155.045593 37.0 164.082108 22.0 167.045105 21.0 167.092896 92.0 173.1035 33.0 181.108795 338.0 190.0616 125.0 192.113602 11.0 193.072403 13.0 207.088806 51.0 209.103806 98.0 209.139999 20.0 235.083298 25.0 253.094299 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353460 PEPMASS=359.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 196.1278 Da; putative annotation: N/A; putative formula: C12H20S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:E2_swab_blank:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353460 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353460 SCANS=31921 57.033901 96.0 59.013199 155.0 71.0131 132.0 71.0494 29.0 73.028603 152.0 81.033699 38.0 83.013496 38.0 83.0494 111.0 85.0289 142.0 87.044502 121.0 89.0242 32.0 95.0495 31.0 97.029503 37.0 97.065804 30.0 99.0084 38.0 99.044899 135.0 101.005203 809.0 101.060997 57.0 107.050499 33.0 109.029503 104.0 109.066299 42.0 113.059998 29.0 121.029404 31.0 122.622398 29.0 123.044601 47.0 125.0243 41.0 125.061501 53.0 137.025101 31.0 145.050507 59.0 150.190598 27.0 151.0392 28.0 157.086899 58.0 161.0271 31.0 163.040207 27.0 168.507401 27.0 175.040298 45.0 179.035004 42.0 182.070099 27.0 185.254898 31.0 190.062897 90.0 191.070999 49.0 201.093506 292.0 203.072098 42.0 205.087799 49.0 227.092407 31.0 245.081604 45.0 289.072815 119.0 341.195312 48.0 359.112091 106.0 359.186707 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353461 PEPMASS=336.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 143.0776 Da; putative annotation: N/A; putative formula: H5N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_C_Sept_m31:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353461 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353461 SCANS=31922 57.029598 33.0 59.008701 122.0 71.0084 126.0 72.988098 27.0 73.024498 16.0 74.0196 16.0 75.004204 52.0 78.954803 17.0 79.953003 145.0 80.961403 121.0 85.026199 197.0 87.005997 41.0 89.021599 23.0 95.012299 74.0 96.959 20.0 97.028702 16.0 99.007797 82.0 103.002701 22.0 106.979698 14.0 108.019402 31.0 113.023598 335.0 114.026802 16.0 115.002701 22.0 117.018303 25.0 124.0065 297.0 135.030502 68.0 151.025497 145.0 160.039597 999.0 161.043198 85.0 164.070694 22.0 175.0242 65.0 189.054703 49.0 201.054901 20.0 203.070007 13.0 204.0793 28.0 293.103607 21.0 294.103394 26.0 318.10141 14.0 335.094513 17.0 335.133789 31.0 336.072815 48.0 336.112396 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353462 PEPMASS=413.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabitol (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_A4:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353462 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353462 SCANS=31923 53.876801 67.0 57.034 925.0 59.013302 711.0 60.234798 57.0 68.014 64.0 70.195396 69.0 71.013397 168.0 99.045097 999.0 101.024399 364.0 103.072502 86.0 107.050301 529.0 113.024696 140.0 115.935097 76.0 125.024498 376.0 125.097603 200.0 127.211502 83.0 145.531998 73.0 151.053802 103.0 159.670303 78.0 161.046097 138.0 169.086807 414.0 169.667892 76.0 180.795303 73.0 182.552704 79.0 187.122192 81.0 269.10379 193.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353463 PEPMASS=350.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Cotarnine Chloride (delta mass: 78.1815 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1210:OC-1:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353463 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353463 SCANS=31924 51.8699 44.0 56.437302 49.0 60.259899 46.0 62.434299 42.0 65.848602 46.0 74.640503 45.0 75.569397 43.0 77.180496 51.0 80.619797 42.0 82.255402 52.0 87.008598 65.0 89.789902 42.0 92.860901 43.0 92.928001 999.0 92.929703 50.0 93.4953 41.0 93.781097 44.0 94.925102 422.0 96.922302 71.0 101.128899 44.0 102.957001 73.0 118.873299 44.0 122.693398 44.0 129.8974 45.0 130.087097 50.0 143.993103 49.0 148.839096 45.0 150.886398 49.0 167.044403 49.0 173.061005 46.0 176.009796 76.0 181.989105 101.0 207.368393 46.0 210.607697 50.0 212.389999 44.0 214.048798 154.0 228.408905 48.0 231.142303 57.0 261.393799 60.0 276.060913 60.0 282.252014 61.0 304.052795 131.0 308.656586 51.0 343.699493 50.0 350.041901 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353464 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 164.0691 Da; putative annotation: N/A; putative formula: C6H12O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090029:yantai3SHANLIHONG-NEG:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353464 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353464 SCANS=31925 61.054699 15.0 61.987 81.0 77.143097 19.0 77.6455 19.0 78.957603 999.0 96.9589 128.0 96.968201 174.0 108.551201 20.0 119.716499 19.0 131.925705 20.0 186.929306 25.0 218.884995 77.0 241.0121 195.0 243.027695 204.0 259.022614 106.0 260.881012 55.0 261.039398 25.0 271.907196 31.0 286.873413 60.0 423.091614 493.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353465 PEPMASS=256.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 95.0369 Da; putative annotation: N/A; putative formula: C5H5NO)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353465 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353465 SCANS=31926 71.012398 50.0 72.9916 201.0 75.007301 104.0 82.028503 68.0 83.0233 48.0 84.007401 63.0 84.044296 48.0 85.028 503.0 87.007202 265.0 88.002403 52.0 88.986504 276.0 94.028503 55.0 96.007698 100.0 96.043602 50.0 97.027802 94.0 98.0233 85.0 98.0597 99.0 100.002197 71.0 105.017799 87.0 108.0439 418.0 109.028297 71.0 110.023399 150.0 110.059601 124.0 111.044296 56.0 112.039001 132.0 114.017998 90.0 122.060204 50.0 123.0075 129.0 124.038803 156.0 126.054497 999.0 134.059906 54.0 137.023499 61.0 138.054901 181.0 140.033798 131.0 150.054703 322.0 152.034302 101.0 154.049606 176.0 166.050003 252.0 167.033401 264.0 168.065308 248.0 172.062607 55.0 178.049805 184.0 180.065506 93.0 184.060501 140.0 187.061096 49.0 196.060593 101.0 197.044296 100.0 208.061005 145.0 226.071701 201.0 256.084412 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353466 PEPMASS=1163.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 943.3734 Da; putative annotation: N/A; putative formula: C55H65N3OS5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098390_n:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353466 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353466 SCANS=31927 55.017502 43.0 59.012402 463.0 70.5952 47.0 71.012398 370.0 85.028 139.0 89.023102 296.0 101.022903 417.0 113.023201 171.0 119.033501 127.0 137.589096 55.0 138.031097 222.0 153.054794 466.0 181.642502 50.0 189.378494 57.0 201.757996 53.0 202.063797 97.0 203.071198 114.0 211.162094 49.0 232.0737 86.0 233.082001 202.0 241.262405 49.0 280.128693 61.0 345.642792 53.0 372.709106 68.0 373.128998 143.0 386.135193 92.0 404.147614 126.0 416.991913 54.0 419.172211 489.0 440.821991 79.0 581.224976 999.0 782.358704 60.0 990.542175 76.0 1021.154175 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353467 PEPMASS=345.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 135.4228 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S071:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353467 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353467 SCANS=31928 106.025902 199.0 134.024704 999.0 135.030304 225.0 150.055801 237.0 192.070099 179.0 260.057495 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353468 PEPMASS=317.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 158.198 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4905 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353468 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353468 SCANS=31929 57.034 817.0 63.023499 122.0 65.0028 147.0 65.0392 76.0 68.997803 18.0 69.034203 40.0 79.055099 23.0 81.034401 49.0 83.050003 24.0 85.065697 23.0 89.039497 106.0 91.018898 17.0 91.055199 79.0 93.0345 50.0 95.050201 45.0 101.039703 15.0 102.047401 213.0 103.055298 262.0 105.0345 63.0 107.050201 162.0 111.081497 15.0 115.055199 82.0 117.0345 57.0 119.050102 254.0 121.029297 15.0 121.065804 16.0 123.045097 24.0 129.091995 22.0 130.042297 999.0 131.050095 907.0 131.086304 16.0 132.021606 635.0 133.029404 139.0 133.065796 41.0 137.060699 31.0 143.050095 194.0 145.029404 199.0 146.037292 106.0 147.045105 235.0 149.060806 21.0 157.065796 33.0 159.044998 99.0 159.081299 30.0 160.016495 480.0 161.024399 37.0 161.060699 21.0 174.032104 48.0 175.039902 100.0 187.039993 130.0 201.056 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353469 PEPMASS=347.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 76.0224 Da; putative annotation: N/A; putative formula: H4N4O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC3_neg:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353469 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353469 SCANS=31930 85.028801 73.0 87.009697 31.0 93.034103 137.0 99.044098 18.0 109.030098 20.0 111.0084 92.0 111.044502 52.0 127.040604 19.0 128.033493 16.0 137.023697 46.0 155.0345 31.0 173.044601 178.0 173.082001 12.0 191.055893 999.0 192.057999 45.0 193.062698 26.0 259.125397 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353470 PEPMASS=457.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 220.0592 Da; putative annotation: .alpha.,.beta.-glucooctanoic .gamma.-lactone; putative formula: C8H12O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D010d-14:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353470 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353470 SCANS=31931 50.949501 16.0 51.851398 16.0 54.220798 18.0 57.590801 19.0 59.012402 50.0 60.378502 20.0 65.539803 21.0 69.457603 19.0 69.537201 17.0 71.012497 55.0 72.1436 25.0 73.028099 39.0 75.007401 999.0 78.957497 25.0 80.7211 23.0 83.012398 21.0 95.012199 23.0 96.9589 37.0 97.027901 55.0 97.918503 19.0 101.023201 27.0 104.437202 23.0 113.023201 93.0 115.002899 31.0 116.558197 21.0 117.018097 248.0 125.023201 97.0 143.034302 43.0 151.025208 68.0 153.611496 20.0 161.044998 29.0 189.535797 21.0 196.141098 22.0 201.040497 26.0 219.050705 105.0 237.062103 70.0 270.775696 27.0 279.073212 77.0 283.06839 31.0 339.095093 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353471 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 139.0701 Da; putative annotation: N/A; putative formula: C2H5N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353471 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353471 SCANS=31932 57.033298 150.0 59.012699 179.0 70.028702 87.0 72.991997 101.0 85.028297 329.0 87.007698 111.0 97.028397 88.0 110.023804 80.0 121.064903 102.0 123.044098 102.0 124.039597 98.0 129.018204 552.0 133.101395 74.0 135.080597 73.0 137.059998 84.0 138.055206 137.0 147.080902 85.0 149.096298 103.0 150.091797 111.0 159.117203 94.0 161.096802 98.0 163.075806 85.0 170.044998 273.0 175.112396 78.0 177.054901 71.0 177.091202 239.0 177.127808 214.0 178.123093 111.0 189.092102 73.0 194.082108 97.0 203.070908 95.0 203.1073 349.0 205.086807 71.0 219.102203 71.0 220.998901 102.0 221.014893 109.0 221.026001 84.0 221.082199 149.0 221.118301 363.0 221.129593 164.0 233.093201 77.0 247.097198 159.0 247.133804 72.0 265.072205 90.0 265.107086 583.0 265.120697 142.0 265.142487 177.0 309.063293 202.0 309.098907 999.0 309.135101 598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353472 PEPMASS=475.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 93.0826 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:2-ACR24b:scan:7355 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353472 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353472 SCANS=31933 53.361099 156.0 57.864101 165.0 59.012199 950.0 67.422203 149.0 71.012299 550.0 73.027496 256.0 85.028198 258.0 85.977203 192.0 89.022598 287.0 92.074799 192.0 92.190002 379.0 93.033096 339.0 96.958397 218.0 98.056801 179.0 113.022598 280.0 137.022903 999.0 156.955505 291.0 175.039398 301.0 312.122986 224.0 313.127106 261.0 347.499298 216.0 382.095886 214.0 400.0672 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353473 PEPMASS=393.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304874 Harmine (delta mass: 182.0691 Da; putative annotation: N/A; putative formula: C8H10N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D12:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353473 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353473 SCANS=31934 52.858501 33.0 55.965 35.0 58.882401 43.0 68.9702 36.0 71.013298 66.0 76.014999 37.0 154.030701 41.0 178.064606 115.0 193.087097 95.0 196.074493 122.0 211.097702 999.0 211.116302 63.0 240.159805 46.0 265.126495 43.0 269.838501 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353474 PEPMASS=1397.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 1056.4917 Da; putative annotation: N/A; putative formula: C52H68N10O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E9_RE9_01_8495:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353474 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353474 SCANS=31935 73.029999 18.0 85.029602 41.0 89.020203 27.0 99.018501 42.0 99.045998 24.0 100.013802 23.0 101.025597 238.0 113.024498 234.0 119.034302 149.0 122.037399 19.0 125.025497 36.0 127.042297 21.0 129.058899 54.0 131.0401 45.0 143.031906 28.0 145.048401 56.0 149.0495 24.0 159.026703 28.0 161.046097 168.0 167.053207 21.0 179.055405 238.0 197.052399 22.0 199.134293 26.0 203.059296 20.0 221.069107 91.0 222.071106 19.0 245.068207 33.0 249.961395 19.0 253.190399 24.0 255.143295 26.0 263.078308 88.0 323.097412 156.0 369.209015 27.0 370.208099 19.0 431.135895 20.0 431.605408 18.0 435.227203 46.0 547.29187 136.0 550.328979 17.0 709.346375 59.0 710.348816 24.0 711.352783 48.0 871.252197 18.0 871.401611 999.0 871.954712 29.0 872.401184 377.0 873.416077 283.0 917.411072 175.0 918.413086 62.0 919.413574 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353475 PEPMASS=437.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 246.0064 Da; putative annotation: N/A; putative formula: C14H2N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353475 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353475 SCANS=31936 57.0336 146.0 59.012901 531.0 69.0336 133.0 71.012703 310.0 72.991898 430.0 73.028397 497.0 75.0075 319.0 81.033096 179.0 83.012901 123.0 83.049004 173.0 85.028297 412.0 85.424896 117.0 87.007599 487.0 89.023499 181.0 95.0485 138.0 97.028297 424.0 99.007301 132.0 99.0439 275.0 101.023598 210.0 107.048897 144.0 110.023499 171.0 111.044098 236.0 112.039101 122.0 113.023201 253.0 115.038803 194.0 115.210503 140.0 115.698402 126.0 123.043701 205.0 124.039597 174.0 125.059502 130.0 125.871201 131.0 127.038498 159.0 137.059692 268.0 138.054901 195.0 139.0392 184.0 153.055298 141.0 165.054703 210.0 166.050797 235.0 177.091797 179.0 199.1129 136.0 217.120804 130.0 219.120605 963.0 263.016815 144.0 282.86499 118.0 303.130707 152.0 361.139893 163.0 391.143494 366.0 393.159698 157.0 401.139893 209.0 437.146301 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353476 PEPMASS=879.663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of P-OCTOPAMINE (delta mass: 727.5909 Da; putative annotation: N/A; putative formula: C49H77NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003125:fLiver_lipid_neg_QC07:scan:34432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353476 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353476 SCANS=31937 744.586914 101.0 749.419983 304.0 821.632324 999.0 833.648804 412.0 834.649109 94.0 834.649109 958.0 836.440186 297.0 861.665894 972.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353477 PEPMASS=378.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 111.0325 Da; putative annotation: N/A; putative formula: C5H5NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Nov_m15:scan:120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353477 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353477 SCANS=31938 57.029598 30.0 59.008701 83.0 69.594704 52.0 71.0084 127.0 73.024498 151.0 78.954803 606.0 79.953102 86.0 80.9617 30.0 85.026199 211.0 87.005997 999.0 88.0093 32.0 88.037598 49.0 89.021599 268.0 92.926399 39.0 93.044197 30.0 95.012398 33.0 96.959297 88.0 96.968697 228.0 100.039703 29.0 101.023598 38.0 103.0392 74.0 110.035301 44.0 110.071404 29.0 110.984398 210.0 113.023598 71.0 113.034897 34.0 115.0028 97.0 122.023804 35.0 124.0065 597.0 125.0 59.0 128.0345 147.0 131.081894 50.0 133.014404 29.0 133.050003 70.0 135.030396 229.0 145.097702 52.0 146.045395 33.0 150.041397 50.0 151.025604 105.0 154.061295 77.0 157.013397 91.0 167.020706 81.0 168.027496 49.0 175.024307 329.0 180.066101 32.0 199.037704 90.0 214.048706 37.0 243.966904 58.0 267.073914 125.0 320.066101 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353478 PEPMASS=417.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 108.5906 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_2:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353478 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353478 SCANS=31939 78.959099 999.0 96.969902 55.0 103.021896 61.0 134.046906 961.0 135.048798 65.0 135.061905 22.0 146.985397 11.0 158.924698 264.0 163.0177 35.0 174.980103 129.0 176.939301 49.0 181.027695 25.0 191.022705 38.0 208.039703 27.0 210.998993 155.0 211.0121 40.0 214.008804 81.0 254.947296 59.0 260.992096 60.0 270.98111 69.0 272.963806 283.0 290.972595 174.0 305.092712 73.0 315.027802 16.0 315.524811 33.0 328.055115 17.0 339.081299 153.0 346.055603 258.0 350.040405 130.0 367.052002 53.0 385.049805 18.0 408.007111 140.0 408.023804 56.0 409.122986 356.0 417.574005 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353479 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 30.005 Da; putative annotation: N/A; putative formula: CH3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353479 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353479 SCANS=31940 121.028297 30.0 139.038895 59.0 147.0439 129.0 148.051804 246.0 150.031403 51.0 151.002594 40.0 151.038498 33.0 162.031403 89.0 162.067703 70.0 163.0755 60.0 165.054794 31.0 165.0914 67.0 176.046799 134.0 189.055206 32.0 190.063004 27.0 191.002396 96.0 191.034302 328.0 191.070694 789.0 192.042007 116.0 194.058502 61.0 206.057907 289.0 209.081406 999.0 218.997299 316.0 220.037094 188.0 224.031906 85.0 233.045395 77.0 234.054199 76.0 235.061203 293.0 238.048401 230.0 267.067108 118.0 279.066803 100.0 280.159485 25.0 282.0896 50.0 283.096313 29.0 294.054688 54.0 294.090088 76.0 299.128387 51.0 309.07901 120.0 321.077209 29.0 322.084686 59.0 323.057495 134.0 326.080292 71.0 327.087097 83.0 327.124786 71.0 338.079803 190.0 341.103394 184.0 353.102905 274.0 356.992889 29.0 371.010193 72.0 371.113403 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353480 PEPMASS=355.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol; LC-tDDA; CE10 (delta mass: 204.0062 Da; putative annotation: N/A; putative formula: C10H4O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:LOBO-12c-SA3-CC:scan:4075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353480 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353480 SCANS=31941 59.012299 454.0 60.505402 78.0 62.1129 75.0 70.991501 99.0 71.012299 179.0 73.027702 191.0 76.651001 86.0 85.027901 999.0 101.022499 221.0 112.417603 91.0 116.703201 90.0 147.028 102.0 151.060593 138.0 166.498001 112.0 189.759293 99.0 191.019394 150.0 209.030106 316.0 300.297699 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353481 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 20.0414 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C8:scan:116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353481 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353481 SCANS=31942 56.3965 82.0 56.646198 106.0 59.0131 255.0 62.752998 84.0 64.5495 82.0 66.224098 83.0 71.013496 127.0 72.9925 302.0 73.028801 96.0 75.008202 330.0 78.020302 90.0 87.044899 106.0 90.986198 103.0 92.188904 95.0 99.008904 136.0 99.045303 96.0 117.137001 92.0 123.081001 124.0 127.638702 103.0 139.076508 282.0 142.963104 128.0 146.025497 111.0 175.169907 101.0 183.0672 127.0 183.103607 184.0 185.343201 103.0 207.048599 117.0 227.092804 226.0 245.1035 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353482 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 258.1255 Da; putative annotation: N/A; putative formula: C16H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:LUX_SW_neg_04606:scan:5152 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353482 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353482 SCANS=31943 57.034199 299.0 59.013401 561.0 71.013496 152.0 72.992897 259.0 73.029297 272.0 75.008698 144.0 78.918701 129.0 80.916702 182.0 80.965103 140.0 83.050201 205.0 85.029503 279.0 87.008797 360.0 95.050003 140.0 96.960297 210.0 97.029602 179.0 99.045303 269.0 109.065903 140.0 111.045197 235.0 113.024498 138.0 113.060898 143.0 115.040001 168.0 123.045197 118.0 125.060799 203.0 127.040298 140.0 137.060806 206.0 137.097397 127.0 141.055695 137.0 149.060806 112.0 151.076599 181.0 153.092407 154.0 155.072006 123.0 163.077103 112.0 195.102997 172.0 233.118393 146.0 275.129913 121.0 277.144592 147.0 303.161713 187.0 303.197693 195.0 321.171387 132.0 347.150604 201.0 347.186401 189.0 363.181793 184.0 365.160492 195.0 365.197205 242.0 391.177612 214.0 409.099701 166.0 409.131897 534.0 409.15451 352.0 409.187408 889.0 409.223389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353483 PEPMASS=247.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353483 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353483 SCANS=31944 57.033501 229.0 59.012798 976.0 59.688499 51.0 71.012703 126.0 72.991898 67.0 73.028397 589.0 74.510902 51.0 75.007698 201.0 78.917503 53.0 87.007599 337.0 87.044098 87.0 89.023201 180.0 97.064697 147.0 99.044296 67.0 101.0233 73.0 101.059502 90.0 113.059601 109.0 115.039001 325.0 123.0802 69.0 125.059303 62.0 127.076103 80.0 129.054703 78.0 141.0914 87.0 143.070404 174.0 145.049606 175.0 149.257004 61.0 155.1073 83.0 157.085999 428.0 159.066101 59.0 161.044403 78.0 169.085907 113.0 173.080902 129.0 185.081207 81.0 185.117493 217.0 187.0616 301.0 187.096893 999.0 203.071106 63.0 203.089996 62.0 203.108994 65.0 211.061203 53.0 219.112305 69.0 219.137497 271.0 229.107193 134.0 247.082199 149.0 247.118103 770.0 247.151703 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353484 PEPMASS=794.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 615.3823 Da; putative annotation: N/A; putative formula: C41H49N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353484 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353484 SCANS=31945 80.188202 58.0 83.0131 61.0 85.028297 108.0 89.023399 999.0 101.023399 823.0 102.544998 71.0 105.4067 57.0 113.023499 398.0 117.715897 57.0 119.034302 158.0 122.689201 56.0 143.033493 81.0 154.444901 57.0 161.044601 89.0 213.250107 64.0 273.316895 60.0 305.022491 116.0 305.059814 131.0 331.263306 168.0 359.295898 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353485 PEPMASS=270.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTITOL (delta mass: 89.9044 Da; putative annotation: N/A; putative formula: CH-2O-1S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_H6:scan:65 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353485 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353485 SCANS=31946 57.033901 14.0 59.013199 184.0 71.013298 77.0 72.992599 206.0 72.996597 16.0 73.029099 16.0 75.008301 35.0 83.013397 18.0 85.029198 19.0 87.008499 14.0 89.024101 999.0 90.027603 22.0 91.003304 62.0 91.028198 51.0 95.013603 10.0 96.9599 20.0 99.008301 11.0 101.0242 46.0 111.045197 12.0 113.024498 27.0 115.003403 45.0 115.040298 17.0 117.019096 16.0 119.034897 352.0 119.043602 17.0 121.029503 25.0 121.065697 14.0 129.054596 10.0 133.014694 39.0 136.985397 19.0 137.024597 12.0 139.076996 15.0 149.024704 14.0 150.921997 11.0 151.061707 22.0 159.030396 31.0 165.092194 15.0 181.072098 193.0 183.030197 18.0 209.082596 12.0 227.056396 11.0 239.020706 12.0 271.046387 34.0 271.081512 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353486 PEPMASS=322.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 129.0452 Da; putative annotation: N/A; putative formula: C4H8N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC85:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353486 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353486 SCANS=31947 50.311901 81.0 51.986198 74.0 57.033001 107.0 59.012299 194.0 60.090801 76.0 71.012199 200.0 72.990997 86.0 73.1698 93.0 85.027802 578.0 87.007202 413.0 89.022797 228.0 91.906303 382.0 94.9235 103.0 99.007103 160.0 99.827202 102.0 101.022697 183.0 110.939301 365.0 111.018501 999.0 113.023003 965.0 114.1054 99.0 119.033302 110.0 119.556396 108.0 140.934906 105.0 146.985703 217.0 149.059601 238.0 155.008499 646.0 162.505096 89.0 162.837494 436.0 167.019608 430.0 175.022903 192.0 178.940994 91.0 225.328796 117.0 235.076294 112.0 283.102997 184.0 285.953186 143.0 285.988892 147.0 286.973511 378.0 321.077606 798.0 321.113007 123.0 322.080811 392.0 322.116089 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353487 PEPMASS=686.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 493.4855 Da; putative annotation: N/A; putative formula: C32H63NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:3663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353487 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353487 SCANS=31948 56.438301 24.0 59.012199 151.0 61.987099 33.0 70.643097 26.0 71.012199 297.0 72.991699 70.0 75.007401 130.0 85.027901 300.0 87.0075 124.0 89.023003 126.0 99.007698 54.0 113.023003 565.0 139.424103 28.0 175.022995 47.0 208.805206 29.0 224.186295 34.0 252.233398 41.0 510.492798 61.0 686.520325 999.0 686.639404 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353488 PEPMASS=278.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 101.0841 Da; putative annotation: N/A; putative formula: C5H11NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:188 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353488 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353488 SCANS=31949 57.033401 104.0 58.320599 52.0 59.012901 121.0 69.0336 108.0 71.012802 346.0 72.992104 243.0 73.028503 200.0 75.007797 201.0 81.033699 65.0 83.012703 153.0 83.049301 63.0 84.020798 53.0 84.044701 63.0 85.028397 220.0 86.023697 500.0 87.007698 504.0 88.038902 55.0 88.788399 47.0 89.023598 280.0 90.026604 87.0 95.049004 52.0 97.028503 370.0 99.008003 51.0 99.044197 75.0 100.0392 65.0 101.023102 95.0 109.028702 57.0 111.007698 91.0 112.039398 209.0 113.023499 74.0 125.023102 109.0 129.018295 233.0 133.371307 49.0 141.016998 57.0 142.0504 79.0 143.034302 204.0 159.029602 121.0 164.014404 56.0 221.4897 222.0 246.097595 120.0 260.122101 95.0 263.546387 50.0 277.997711 81.0 278.088287 613.0 278.124908 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353489 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 13.9789 Da; putative annotation: N/A; putative formula: H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353489 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353489 SCANS=31950 57.033501 89.0 59.012798 103.0 67.017899 66.0 69.033401 110.0 71.012802 318.0 72.992104 142.0 73.028503 206.0 75.007599 47.0 81.044701 48.0 83.012901 66.0 83.049301 40.0 84.0205 82.0 85.028503 214.0 87.007797 695.0 87.0439 35.0 97.028397 83.0 99.043999 141.0 101.023201 70.0 111.008003 203.0 111.044197 43.0 113.023102 61.0 114.9506 45.0 115.002602 53.0 115.038597 35.0 115.075401 36.0 116.927399 104.0 117.018501 47.0 125.0597 55.0 125.872704 70.0 129.018707 170.0 131.012604 86.0 142.924301 460.0 143.034302 392.0 143.070404 85.0 159.007706 150.0 160.934906 295.0 161.002197 176.0 173.008698 70.0 173.044998 106.0 176.897202 450.0 187.024506 47.0 187.060394 86.0 194.907394 67.0 204.793106 30.0 204.892807 48.0 204.943405 49.0 204.992004 32.0 205.036606 274.0 205.071304 999.0 205.087204 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353490 PEPMASS=295.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Leu-Glu (delta mass: 35.9801 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4259 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353490 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353490 SCANS=31951 59.013401 28.0 71.013199 30.0 71.013496 46.0 71.013802 45.0 71.014099 29.0 82.028999 33.0 82.029297 67.0 82.029701 101.0 82.029999 97.0 82.030403 61.0 82.030701 28.0 84.045303 26.0 84.045601 29.0 127.050903 29.0 127.051598 32.0 128.033798 40.0 128.0345 81.0 128.035095 121.0 128.035797 112.0 128.036499 69.0 128.037201 30.0 130.084595 41.0 130.085297 156.0 130.085999 460.0 130.0867 783.0 130.087402 999.0 130.088104 766.0 130.088806 446.0 130.089493 148.0 130.090195 41.0 171.149796 41.0 171.150894 46.0 171.151993 32.0 197.126801 31.0 197.128098 56.0 197.129395 77.0 197.130798 63.0 197.132095 38.0 241.114594 27.0 241.116302 75.0 241.118103 127.0 241.119904 157.0 241.121704 117.0 241.123398 66.0 259.125488 54.0 259.127502 104.0 259.129486 151.0 259.1315 136.0 259.133514 84.0 259.135406 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353491 PEPMASS=541.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 316.1321 Da; putative annotation: N/A; putative formula: C19H24S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353491 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353491 SCANS=31952 57.0336 297.0 59.012798 659.0 69.0336 207.0 71.012901 492.0 72.992203 733.0 73.028603 999.0 75.007797 649.0 83.013 271.0 85.028603 402.0 87.007797 628.0 87.044098 257.0 95.049004 235.0 97.028297 390.0 97.065201 210.0 99.007797 245.0 99.0439 379.0 101.023399 353.0 107.049103 328.0 109.028397 264.0 109.065201 205.0 111.007896 200.0 111.044098 415.0 112.984596 235.0 113.023499 213.0 115.038902 220.0 115.920097 269.0 116.927299 297.0 123.043999 432.0 125.023499 367.0 125.059799 314.0 129.017593 229.0 137.059402 283.0 139.039093 304.0 151.039505 218.0 153.054901 276.0 160.841507 305.0 161.059799 196.0 162.838303 198.0 165.055099 282.0 167.070908 236.0 169.050201 230.0 173.096497 210.0 175.076294 253.0 177.091797 199.0 219.944702 227.0 219.9702 856.0 303.127106 239.0 303.162292 274.0 315.123291 195.0 541.214722 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353492 PEPMASS=238.913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 13.8518 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-milk:scan:6854 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353492 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353492 SCANS=31953 41.000599 29.0 59.010899 380.0 59.965801 43.0 61.986099 124.0 71.014 72.0 72.017097 14.0 74.988098 314.0 77.965897 14.0 79.957703 29.0 85.028397 29.0 89.022903 43.0 91.020302 239.0 92.995201 43.0 96.958603 29.0 98.951797 29.0 99.925797 14.0 100.931396 29.0 113.021698 29.0 116.922897 95.0 117.925003 29.0 125.023003 14.0 130.588196 14.0 130.991592 99.0 135.019196 14.0 136.997406 14.0 138.067001 29.0 139.039703 14.0 142.921005 14.0 143.110901 14.0 149.005905 109.0 150.047302 14.0 151.114807 14.0 154.067795 29.0 154.985001 29.0 159.888702 29.0 174.987701 58.0 176.902206 14.0 177.005005 29.0 179.110992 43.0 194.040894 29.0 194.905106 58.0 195.016998 14.0 195.136703 29.0 207.047104 58.0 220.846695 14.0 221.049393 14.0 222.342606 14.0 223.026199 999.0 224.039001 14.0 239.064499 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353493 PEPMASS=397.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 60.115 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:14_AA_ester_V70_F2_phosphite:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353493 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353493 SCANS=31954 54.595901 57.0 62.963902 82.0 72.085098 64.0 80.974503 100.0 88.498299 71.0 99.925598 75.0 100.933403 218.0 112.973602 61.0 116.928398 999.0 129.838303 71.0 134.394608 59.0 135.737503 56.0 145.050705 87.0 173.4673 74.0 189.092407 145.0 198.027893 60.0 211.671799 69.0 337.112305 133.0 353.23291 76.0 380.442108 90.0 391.309387 66.0 397.478912 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353494 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 236.1052 Da; putative annotation: N/A; putative formula: C8H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353494 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353494 SCANS=31955 57.0336 314.0 59.012901 623.0 69.033401 255.0 71.012802 461.0 72.992203 780.0 73.028603 670.0 75.007797 622.0 83.049202 226.0 85.028503 588.0 87.007797 516.0 87.043701 197.0 89.0233 241.0 95.048897 289.0 97.028503 447.0 99.007401 372.0 99.043999 464.0 101.023102 240.0 109.028297 253.0 109.065102 164.0 111.044296 329.0 113.023499 431.0 115.0392 209.0 123.043999 291.0 125.023804 322.0 125.0597 243.0 127.039398 341.0 131.033203 161.0 135.080704 241.0 137.059998 325.0 138.055206 178.0 141.054993 363.0 149.060303 188.0 151.075394 266.0 155.070099 194.0 159.082199 155.0 163.076202 190.0 165.054596 212.0 165.091507 198.0 177.091293 233.0 179.070694 221.0 219.962097 999.0 235.098999 148.0 279.294495 151.0 303.149689 204.0 355.131012 196.0 370.980713 146.0 395.132385 299.0 413.143494 255.0 431.141296 691.0 431.194702 595.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353495 PEPMASS=491.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 254.1314 Da; putative annotation: N/A; putative formula: C10H18N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ84_neg_1:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353495 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353495 SCANS=31956 57.033501 380.0 59.012901 509.0 69.0336 133.0 71.012901 221.0 71.049103 135.0 72.991997 374.0 73.028503 425.0 78.918098 116.0 79.956299 254.0 80.915703 141.0 80.963997 310.0 83.049103 115.0 85.028397 223.0 87.007698 319.0 87.043999 125.0 95.049202 159.0 96.959297 483.0 97.028503 180.0 97.064598 126.0 99.007599 162.0 99.044098 191.0 107.049004 156.0 109.064796 125.0 111.044197 161.0 116.927696 133.0 121.065002 133.0 123.846901 106.0 125.059998 166.0 126.904198 305.0 135.080399 168.0 137.060394 126.0 149.060104 172.0 153.090195 109.0 161.096405 194.0 167.108704 117.0 175.110794 168.0 213.128906 109.0 225.221497 154.0 271.133606 112.0 283.170197 122.0 299.166595 166.0 327.198792 138.0 337.799591 130.0 341.213013 198.0 359.223511 152.0 403.213715 196.0 429.191589 318.0 447.19931 545.0 473.180298 169.0 491.180511 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353496 PEPMASS=274.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Indole-3-lactic acid (delta mass: 70.9194 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353496 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353496 SCANS=31957 52.2728 154.0 61.7901 157.0 61.988098 426.0 128.035706 316.0 130.617706 123.0 160.727295 136.0 178.283997 184.0 186.051605 147.0 186.968994 999.0 200.985001 178.0 228.978699 541.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353497 PEPMASS=367.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 157.0269 Da; putative annotation: N/A; putative formula: C8H3N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353497 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353497 SCANS=31958 71.012199 17.0 71.9897 13.0 72.0438 25.0 74.005402 95.0 82.952499 20.0 83.9897 76.0 88.038696 10.0 95.023499 18.0 100.002197 10.0 103.918503 17.0 107.993103 125.0 112.038803 15.0 114.054497 163.0 128.033798 15.0 130.031693 41.0 145.060806 13.0 146.026794 443.0 155.080795 11.0 158.044006 29.0 164.019699 999.0 171.101501 11.0 178.032303 66.0 192.032593 88.0 230.998505 12.0 233.103806 15.0 235.054199 30.0 251.115402 23.0 267.048096 15.0 277.004913 20.0 279.079315 10.0 323.074097 40.0 329.234009 31.0 335.139893 11.0 367.212708 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353498 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 99.1765 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_A_Nov_m34:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353498 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353498 SCANS=31959 59.008701 47.0 68.989899 58.0 73.035698 51.0 74.019699 128.0 78.954803 999.0 79.953102 269.0 80.961197 101.0 84.042099 58.0 88.037697 173.0 96.007301 59.0 96.959198 286.0 96.968697 474.0 102.055298 215.0 109.0159 91.0 112.984497 61.0 113.0345 158.0 114.0187 41.0 114.054901 38.0 115.0867 51.0 116.0709 97.0 124.006599 48.0 124.039001 37.0 127.050499 57.0 128.0345 615.0 129.102097 53.0 130.061493 102.0 130.086594 233.0 131.036697 52.0 131.045395 39.0 146.045303 103.0 166.086594 36.0 167.045395 44.0 190.033997 37.0 199.087204 140.0 210.076401 159.0 211.145294 148.0 213.123398 35.0 229.155701 161.0 237.015701 35.0 259.021912 104.0 259.129913 166.0 269.98941 36.0 279.044586 331.0 280.046387 41.0 315.167999 118.0 327.168488 38.0 329.026794 50.0 357.085114 234.0 358.084015 36.0 358.199799 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353499 PEPMASS=211.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 41.0664 Da; putative annotation: N/A; putative formula: C3H7NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048267TP12_1Lneg_P2A4_01_14363:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353499 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353499 SCANS=31960 68.995697 175.0 71.4226 63.0 74.398598 32.0 79.9627 193.0 89.021698 228.0 93.034302 203.0 96.961403 207.0 97.2798 32.0 99.359398 74.0 110.0373 259.0 111.128502 46.0 111.6129 46.0 112.650497 32.0 113.998199 32.0 123.007202 88.0 123.119003 449.0 124.119202 158.0 125.173103 32.0 131.017303 186.0 137.459305 35.0 137.940399 32.0 140.121399 161.0 142.855103 63.0 149.095505 116.0 163.649002 32.0 167.003693 63.0 167.105103 999.0 167.384598 67.0 167.422104 63.0 167.599899 74.0 167.808105 67.0 168.492203 32.0 168.798203 63.0 169.054794 32.0 169.108795 112.0 170.036102 140.0 177.941193 32.0 181.854401 32.0 183.017303 165.0 186.718201 32.0 193.088699 109.0 193.740295 32.0 197.988297 214.0 209.156693 116.0 210.087906 137.0 210.451797 32.0 210.813995 67.0 211.034195 126.0 211.093597 273.0 211.133896 354.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353500 PEPMASS=370.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 191.8446 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON5_neg-milk:scan:4239 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353500 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353500 SCANS=31961 34.9678 22.0 40.999199 22.0 44.994801 22.0 55.016701 19.0 57.036301 22.0 59.011299 470.0 60.862 19.0 61.151798 19.0 61.9855 87.0 70.796799 19.0 71.009804 130.0 72.4189 19.0 73.0289 22.0 73.9953 19.0 75.005798 19.0 85.027802 458.0 89.020897 733.0 90.080803 19.0 95.017899 22.0 101.022499 108.0 113.022499 999.0 114.935402 22.0 115.090698 22.0 115.317001 19.0 115.832199 19.0 117.0149 19.0 119.030296 238.0 124.074997 19.0 130.634094 19.0 131.034302 257.0 134.196594 19.0 149.048096 43.0 161.048706 43.0 166.991699 43.0 168.982605 22.0 173.042297 22.0 179.057602 108.0 182.914505 22.0 188.937195 108.0 206.935104 65.0 223.031799 43.0 228.928101 43.0 244.911697 22.0 248.970795 87.0 270.9823 22.0 272.908203 22.0 288.902405 22.0 304.966492 22.0 311.294098 43.0 352.856812 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353501 PEPMASS=533.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 266.0969 Da; putative annotation: N/A; putative formula: C16H15N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-2_NEG:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353501 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353501 SCANS=31962 52.889301 23.0 56.195702 20.0 59.014198 53.0 59.710201 18.0 71.014297 43.0 89.024902 46.0 101.0252 49.0 108.061798 21.0 113.099899 20.0 116.929398 46.0 119.035202 26.0 162.347107 20.0 167.072693 177.0 171.036896 20.0 199.101196 21.0 264.079803 24.0 267.067688 76.0 279.066193 99.0 282.091797 144.0 282.50119 21.0 293.103485 46.0 294.055695 43.0 294.089996 120.0 297.114288 92.0 309.077515 130.0 321.0802 24.0 322.0867 148.0 323.056213 162.0 323.092499 24.0 326.082794 98.0 338.080505 407.0 341.0513 29.0 341.104401 763.0 353.104187 999.0 361.080902 23.0 401.140686 82.0 447.147614 62.0 465.132385 25.0 487.14209 56.0 533.299194 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353502 PEPMASS=316.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 157.9029 Da; putative annotation: N/A; putative formula: O4P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE60_505:scan:8020 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353502 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353502 SCANS=31963 57.0312 40.0 57.034 999.0 63.023499 275.0 65.0028 497.0 65.039101 185.0 67.018402 53.0 68.997704 43.0 79.957199 55.0 81.034401 57.0 83.050003 122.0 84.990601 53.0 89.039597 194.0 91.055099 141.0 93.0345 83.0 95.050201 88.0 99.925797 84.0 101.039597 54.0 102.047401 343.0 103.055199 219.0 104.0271 44.0 105.034897 130.0 107.050499 126.0 107.086601 84.0 115.055199 108.0 117.034698 155.0 119.050301 225.0 120.057999 34.0 121.029503 80.0 130.042496 771.0 131.0504 403.0 132.021805 651.0 133.029602 120.0 133.066193 152.0 135.045197 123.0 136.053101 123.0 137.060898 33.0 143.0504 169.0 145.029602 614.0 146.037399 92.0 147.0457 75.0 149.024307 43.0 149.096802 36.0 151.076599 73.0 157.066696 40.0 158.037292 32.0 159.0457 69.0 160.016403 218.0 163.0401 282.0 164.047897 74.0 187.040802 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353503 PEPMASS=451.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 54.9222 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:4292 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353503 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353503 SCANS=31964 53.9235 132.0 57.186798 154.0 59.012501 494.0 61.749802 167.0 71.012398 329.0 72.253403 177.0 75.007301 250.0 85.028099 999.0 87.007401 208.0 99.007301 205.0 106.8339 172.0 108.1306 180.0 111.472801 170.0 113.022903 503.0 117.017197 185.0 136.124405 186.0 151.039001 699.0 162.183197 184.0 212.503906 170.0 262.525604 191.0 275.093109 567.0 291.803894 233.0 451.123108 297.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353504 PEPMASS=281.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 104.0993 Da; putative annotation: N/A; putative formula: C9H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:8272 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353504 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353504 SCANS=31965 57.034698 111.0 65.044701 102.0 69.035599 557.0 85.030701 899.0 93.033501 263.0 95.050102 215.0 95.0569 102.0 111.046204 66.0 121.102097 69.0 123.080002 244.0 133.064499 326.0 137.096603 797.0 145.063004 139.0 147.080795 444.0 148.087906 77.0 149.097198 627.0 150.097397 206.0 151.111603 387.0 157.106598 105.0 159.089905 106.0 161.096497 479.0 163.111603 936.0 164.114395 215.0 173.092499 207.0 175.111496 278.0 176.087906 209.0 177.124695 251.0 177.1353 349.0 178.091095 196.0 179.107498 407.0 187.074997 115.0 189.086197 87.0 189.095596 144.0 189.124207 159.0 191.104507 608.0 191.139893 116.0 192.113907 145.0 199.110504 59.0 201.125397 164.0 201.137207 89.0 202.097504 283.0 203.107193 135.0 207.133194 60.0 207.144897 60.0 217.123795 818.0 219.100403 450.0 219.1353 326.0 235.135803 434.0 245.114197 230.0 281.139801 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353505 PEPMASS=395.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 262.1564 Da; putative annotation: N/A; putative formula: C10H23N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:22-00037_NEG:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353505 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353505 SCANS=31966 57.0341 121.0 57.5494 77.0 59.013401 232.0 66.725899 69.0 67.310799 75.0 70.004799 86.0 72.992798 178.0 73.029297 128.0 77.609001 92.0 85.029404 135.0 85.065804 74.0 87.008598 185.0 87.045197 90.0 89.067299 69.0 94.274803 86.0 95.2882 70.0 100.953598 73.0 113.024498 100.0 121.065498 103.0 123.045303 93.0 125.060699 86.0 127.039902 79.0 139.076706 111.0 146.938095 76.0 149.097107 117.0 153.056198 100.0 155.322296 81.0 160.182205 79.0 165.0914 80.0 222.241699 87.0 223.267197 76.0 235.133606 79.0 247.928604 73.0 261.148193 85.0 289.145111 86.0 289.180786 99.0 307.154999 120.0 307.190796 120.0 315.160095 90.0 333.132812 95.0 333.171204 277.0 351.097595 83.0 351.14389 162.0 351.181305 337.0 377.160309 121.0 395.134003 306.0 395.17041 999.0 395.206512 256.0 395.231293 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353506 PEPMASS=963.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 784.4252 Da; putative annotation: N/A; putative formula: C54H52N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_27RF40631_NEG:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353506 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353506 SCANS=31967 71.012497 99.0 89.023499 152.0 101.022598 153.0 113.023499 71.0 119.0336 119.0 123.6492 33.0 161.044495 50.0 218.529404 32.0 265.575409 29.0 293.124695 51.0 294.126709 57.0 737.416809 54.0 755.425415 195.0 917.477112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353507 PEPMASS=317.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 152.12 Da; putative annotation: N/A; putative formula: C10H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:10_ALA_ester_V70_NMBHA_F2:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353507 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353507 SCANS=31968 51.047199 34.0 58.005798 32.0 58.4506 28.0 59.013599 83.0 71.013802 37.0 72.042198 29.0 89.558899 31.0 96.377899 30.0 101.0242 210.0 110.603996 29.0 169.123199 53.0 181.216095 30.0 196.894897 68.0 197.118301 999.0 199.133896 144.0 209.118607 41.0 227.128906 608.0 229.448303 29.0 239.128998 40.0 247.574707 32.0 263.129211 51.0 299.149689 59.0 310.513092 31.0 317.160889 359.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353508 PEPMASS=391.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylglucosaminylasparagine (delta mass: 57.0221 Da; putative annotation: N/A; putative formula: C2H3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:6866 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353508 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353508 SCANS=31969 59.012901 104.0 59.013199 205.0 59.013401 305.0 59.013599 284.0 59.013802 176.0 73.039597 136.0 73.039902 428.0 73.040199 750.0 73.040497 999.0 73.040802 801.0 73.0411 474.0 73.041397 170.0 74.0242 89.0 74.024498 127.0 74.024803 111.0 78.958603 109.0 78.9589 152.0 78.959198 126.0 83.025101 100.0 93.045601 132.0 93.045998 124.0 96.007698 95.0 96.008202 317.0 96.008598 576.0 96.009102 800.0 96.009499 675.0 96.010002 408.0 96.010399 161.0 99.055397 111.0 99.055901 192.0 99.056396 252.0 99.056801 198.0 99.057297 116.0 110.024597 97.0 111.055199 91.0 111.055702 162.0 111.056297 218.0 111.056801 178.0 111.057404 106.0 119.024902 94.0 170.054993 132.0 170.056 237.0 170.057098 323.0 170.058105 266.0 170.059204 159.0 179.045502 125.0 179.0466 142.0 179.047806 100.0 253.093399 120.0 253.095306 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353509 PEPMASS=1009.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 798.5156 Da; putative annotation: N/A; putative formula: C45H66N8O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Final:scan:13657 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353509 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353509 SCANS=31970 56.212898 56.0 59.0131 157.0 59.743198 56.0 71.013199 175.0 80.823898 57.0 85.028999 130.0 87.569 81.0 89.0242 305.0 91.912804 78.0 101.0242 309.0 112.985703 247.0 113.024498 87.0 115.920898 76.0 118.216103 62.0 119.034798 81.0 130.943695 65.0 134.449203 68.0 142.016998 65.0 146.742493 63.0 152.9272 82.0 156.571793 70.0 160.282104 77.0 161.463593 72.0 163.850403 69.0 171.102707 169.0 209.994003 67.0 211.0746 71.0 211.133804 120.0 232.485001 66.0 243.013702 62.0 255.232407 433.0 276.928314 69.0 325.201904 64.0 327.217896 999.0 328.221497 181.0 380.417786 71.0 387.096405 85.0 397.134796 155.0 514.986511 77.0 683.756897 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353510 PEPMASS=378.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.8966 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Final:scan:10479 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353510 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353510 SCANS=31971 56.415401 45.0 56.679901 47.0 58.466499 44.0 62.216801 48.0 64.154297 48.0 66.220901 40.0 71.123497 44.0 71.228302 49.0 75.413597 45.0 76.569 52.0 78.942596 51.0 82.191498 50.0 83.049698 160.0 87.875298 58.0 89.082199 53.0 93.034103 178.0 109.029297 67.0 111.044998 116.0 121.029404 124.0 122.013901 50.0 137.024399 127.0 142.385498 56.0 144.404602 49.0 146.961197 197.0 147.044601 53.0 147.498596 60.0 155.034805 100.0 161.986099 49.0 174.955902 999.0 174.962997 87.0 179.107697 57.0 189.092102 253.0 205.087097 77.0 237.113098 83.0 268.001709 83.0 283.995911 310.0 292.002197 121.0 311.129395 134.0 338.260406 60.0 343.155212 634.0 345.664886 64.0 350.030304 81.0 378.026093 370.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353511 PEPMASS=249.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 74.0352 Da; putative annotation: N/A; putative formula: C3H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:4115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353511 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353511 SCANS=31972 57.034 100.0 57.034401 90.0 71.012398 117.0 71.013 182.0 71.013496 200.0 71.014099 156.0 73.028801 96.0 73.029404 102.0 75.007004 323.0 75.007599 660.0 75.008202 999.0 75.008904 933.0 75.009499 584.0 75.010101 256.0 85.027901 299.0 85.028603 546.0 85.029404 744.0 85.030098 591.0 85.030899 337.0 85.031601 97.0 108.607697 92.0 113.023003 102.0 113.024101 121.0 113.025299 100.0 123.042297 217.0 123.043602 416.0 123.044899 591.0 123.046204 500.0 123.047501 294.0 123.048798 104.0 150.0905 89.0 151.036697 125.0 151.038406 288.0 151.040207 349.0 151.041901 247.0 151.043701 109.0 167.030197 121.0 167.032196 284.0 167.034302 393.0 167.036301 346.0 167.0383 214.0 169.038101 105.0 169.0401 96.0 249.007202 109.0 249.010895 102.0 249.055695 232.0 249.059402 392.0 249.063095 422.0 249.066803 267.0 249.070602 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353512 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 56.0542 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353512 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353512 SCANS=31973 117.053703 999.0 160.076797 151.0 175.037506 158.0 205.049606 256.0 249.098206 471.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353513 PEPMASS=275.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 82.4646 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S022:scan:4548 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353513 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353513 SCANS=31974 113.020302 93.0 119.050003 14.0 133.028702 173.0 134.037796 230.0 135.039398 15.0 149.065796 107.0 175.020493 50.0 178.024506 125.0 178.037003 33.0 193.0504 700.0 194.052902 140.0 270.086395 62.0 271.092712 21.0 272.042999 196.0 273.008514 999.0 273.056213 505.0 273.101288 170.0 273.133087 104.0 274.005096 268.0 275.007507 62.0 275.076111 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353514 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 99.0479 Da; putative annotation: N/A; putative formula: C8H5NO-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353514 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353514 SCANS=31975 59.0145 409.0 60.019501 26.0 70.030602 112.0 75.009598 19.0 79.9571 139.0 84.045303 81.0 85.030296 205.0 89.027298 63.0 91.0578 95.0 94.027603 43.0 94.9823 43.0 112.0401 235.0 112.048798 47.0 113.037598 94.0 115.040802 48.0 116.052101 72.0 118.065002 145.0 118.076302 48.0 125.047897 174.0 130.089905 51.0 138.052704 52.0 144.046997 80.0 144.082306 80.0 147.065506 54.0 151.045898 82.0 156.079895 166.0 156.102097 999.0 169.063507 397.0 170.064606 927.0 186.075897 61.0 198.092697 94.0 200.093002 550.0 202.110703 63.0 216.085403 65.0 216.1017 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353515 PEPMASS=323.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 130.0436 Da; putative annotation: N/A; putative formula: C2H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T37_Final:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353515 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353515 SCANS=31976 59.013199 90.0 61.009499 67.0 71.013298 107.0 72.992599 25.0 73.0289 38.0 75.008202 153.0 78.958504 90.0 85.029099 269.0 87.008301 70.0 87.925102 27.0 89.024101 98.0 91.9133 28.0 95.013496 29.0 99.008598 452.0 100.011902 27.0 101.004997 25.0 101.024399 83.0 103.003601 55.0 103.919899 31.0 110.985298 203.0 111.988701 27.0 112.985497 41.0 113.024498 606.0 115.020798 107.0 117.019203 41.0 123.946503 29.0 127.0401 28.0 129.019394 55.0 131.034805 40.0 132.030197 23.0 135.029907 763.0 136.033005 46.0 160.0298 56.0 161.026306 606.0 165.040298 503.0 171.030106 87.0 175.024704 66.0 179.056 72.0 187.041901 33.0 189.040405 35.0 193.034897 79.0 206.959396 58.0 210.069794 31.0 232.051498 26.0 233.047501 321.0 263.057312 76.0 293.068604 111.0 322.082794 111.0 323.06131 38.0 323.07901 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353516 PEPMASS=641.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 300.2094 Da; putative annotation: N/A; putative formula: C20H28O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ167_neg_1:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353516 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353516 SCANS=31977 50.509998 146.0 56.518101 116.0 57.033699 346.0 59.012798 297.0 71.012802 257.0 76.9272 106.0 78.917801 123.0 87.007698 134.0 89.023804 135.0 96.959 378.0 99.043999 292.0 99.281898 118.0 101.023499 342.0 113.024002 191.0 137.401505 123.0 142.066605 106.0 161.045395 230.0 218.624405 999.0 254.298599 115.0 265.148895 133.0 273.223389 211.0 285.282288 113.0 303.161987 158.0 317.208405 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353517 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 170.1243 Da; putative annotation: N/A; putative formula: C9H18N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081878:F0060070:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353517 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353517 SCANS=31978 85.029503 10.0 113.024399 124.0 131.433197 10.0 131.447906 12.0 131.467102 15.0 131.479706 17.0 131.485504 25.0 131.492599 12.0 131.508698 10.0 131.514008 15.0 131.519806 10.0 131.523499 12.0 175.024506 112.0 187.133698 141.0 193.035095 113.0 283.118713 27.0 284.109192 11.0 284.128815 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353518 PEPMASS=167.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 9.9758 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048172blank_2Philic_P3c5_01_14237:scan:3454 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353518 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353518 SCANS=31979 25.8685 19.0 26.965099 21.0 38.239101 21.0 41.998501 233.0 42.1492 35.0 48.689999 19.0 54.570202 19.0 65.015297 123.0 66.097 92.0 72.008797 194.0 72.8918 104.0 72.991699 62.0 75.008102 185.0 79.286201 21.0 79.957802 87.0 90.009102 360.0 97.292198 31.0 107.2295 21.0 108.0214 87.0 112.244102 21.0 114.011497 264.0 114.277702 21.0 114.419296 54.0 123.549599 44.0 124.003899 123.0 124.148598 31.0 125.035599 131.0 127.051201 117.0 139.054199 127.0 140.026093 252.0 140.087006 50.0 140.287292 35.0 140.5159 62.0 140.744705 50.0 140.765396 65.0 141.020905 275.0 141.076599 65.0 141.1008 42.0 142.048294 94.0 148.467606 21.0 150.729706 71.0 151.922104 21.0 153.433502 35.0 158.000198 21.0 165.713104 46.0 166.0186 999.0 166.826294 33.0 167.0215 160.0 167.044693 358.0 167.180893 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353519 PEPMASS=720.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 557.3903 Da; putative annotation: N/A; putative formula: C34H55NO3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097029_n:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353519 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353519 SCANS=31980 51.5564 110.0 59.012299 969.0 67.3461 131.0 71.012299 530.0 73.360001 119.0 78.957298 152.0 85.027702 163.0 89.022903 999.0 92.967697 143.0 101.023003 648.0 112.983803 138.0 113.0233 316.0 119.0336 288.0 130.067307 159.0 145.049301 187.0 170.872498 141.0 184.061493 181.0 207.2547 167.0 207.445404 152.0 340.760986 171.0 674.450989 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353520 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 96.0214 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353520 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353520 SCANS=31981 59.012699 358.0 69.0336 126.0 71.012802 175.0 72.992104 247.0 73.028297 189.0 75.0075 137.0 83.012703 91.0 83.048599 87.0 85.028297 208.0 87.007797 120.0 87.043701 177.0 97.028603 181.0 99.044296 163.0 100.0392 365.0 101.023102 187.0 109.064102 155.0 111.044197 155.0 112.0392 208.0 113.023003 128.0 113.058899 101.0 115.039101 160.0 123.044502 104.0 125.059601 156.0 127.038803 142.0 131.034195 112.0 137.060806 115.0 139.039001 106.0 153.054504 127.0 168.889893 137.0 221.007095 101.0 221.027206 452.0 271.082886 191.0 271.115387 100.0 289.09201 999.0 289.128387 842.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353521 PEPMASS=316.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-carboxylic acid, 1-(5-fluoropentyl)- (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_15_HILICneg:scan:10166 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353521 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353521 SCANS=31982 101.024803 81.0 112.985703 101.0 116.0718 999.0 126.205803 53.0 144.915604 51.0 146.036407 174.0 159.584305 56.0 188.093307 105.0 210.075607 173.0 211.973206 66.0 244.170303 79.0 248.115204 66.0 258.408386 54.0 283.98941 57.0 314.001892 122.0 316.019012 134.0 316.123901 103.0 316.189392 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353522 PEPMASS=553.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Platyphylloside (delta mass: 78.161 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T8_Pre:scan:12315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353522 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353522 SCANS=31983 50.019901 106.0 53.139301 123.0 54.593498 113.0 57.8955 114.0 59.0131 530.0 62.079201 113.0 66.784897 116.0 71.011703 108.0 71.013298 973.0 71.156303 120.0 73.028999 285.0 73.054901 124.0 77.163399 127.0 79.405296 125.0 81.8452 139.0 83.717003 120.0 84.292702 124.0 85.028999 368.0 85.459099 149.0 89.024101 421.0 91.9142 314.0 99.1884 153.0 100.5905 198.0 101.0243 999.0 103.417503 137.0 113.024498 407.0 113.884003 131.0 118.273499 152.0 119.034897 176.0 125.024399 192.0 135.384201 133.0 169.014297 331.0 183.138901 259.0 199.825806 147.0 220.496307 135.0 225.113297 220.0 227.128601 218.0 235.377197 154.0 243.124298 154.0 283.650085 173.0 507.352386 421.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353523 PEPMASS=563.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 206.1309 Da; putative annotation: N/A; putative formula: C13H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:B3_Apple_Apple1:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353523 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353523 SCANS=31984 59.013199 136.0 71.0131 193.0 72.9925 133.0 73.029099 33.0 75.0084 176.0 85.028801 40.0 89.0242 184.0 97.029404 12.0 101.0243 101.0 113.024597 57.0 125.024101 39.0 129.092194 14.0 131.034897 72.0 149.046097 63.0 151.076004 11.0 152.0849 69.0 153.091507 122.0 161.046295 24.0 175.097107 999.0 176.101303 240.0 176.998199 32.0 177.1026 71.0 191.058197 22.0 205.123596 150.0 223.132507 11.0 293.09021 13.0 385.186188 34.0 517.226379 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353524 PEPMASS=319.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 94.0784 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_G9:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353524 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353524 SCANS=31985 50.335499 81.0 50.7117 89.0 51.6567 83.0 54.681702 77.0 57.033699 99.0 59.013199 705.0 75.0084 999.0 85.0289 108.0 87.044998 111.0 97.066399 132.0 99.008797 292.0 111.0821 126.0 113.061302 108.0 115.076599 141.0 124.3395 102.0 125.061096 118.0 125.097198 697.0 136.558807 124.0 159.1026 245.0 165.330795 114.0 169.087799 138.0 171.102707 114.0 187.097794 801.0 201.113205 549.0 261.134308 835.0 271.096893 187.0 273.13501 117.0 319.138885 204.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353525 PEPMASS=597.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 228.1157 Da; putative annotation: N/A; putative formula: C8H16N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_2:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353525 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353525 SCANS=31986 55.018002 187.0 57.033901 208.0 59.012901 409.0 69.033997 174.0 71.013 280.0 72.992203 371.0 73.028503 996.0 75.007896 156.0 79.956299 585.0 80.964104 999.0 81.033897 196.0 83.013 165.0 83.049797 164.0 85.028297 202.0 87.007797 366.0 93.033897 177.0 95.049599 248.0 97.028801 316.0 99.007896 394.0 99.044296 185.0 101.023697 217.0 107.049698 154.0 109.065002 247.0 111.008003 305.0 111.044601 435.0 113.023003 231.0 113.060097 192.0 116.928001 431.0 121.065201 187.0 123.0448 312.0 125.023598 267.0 135.0448 183.0 135.080093 180.0 137.059998 191.0 139.039597 270.0 149.060898 244.0 151.075607 246.0 155.034698 180.0 165.055405 158.0 167.070404 182.0 173.060898 167.0 175.076202 194.0 177.056 186.0 191.070801 162.0 225.747192 173.0 245.118393 153.0 271.133301 184.0 297.113007 196.0 553.191223 169.0 597.196716 795.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353526 PEPMASS=565.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 402.263 Da; putative annotation: N/A; putative formula: C22H34N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_24_Col_FR_1h_5ul_ddms2:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353526 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353526 SCANS=31987 59.012798 999.0 71.012901 642.0 71.222 107.0 73.028603 129.0 73.987999 104.0 85.028503 207.0 87.007797 269.0 89.023399 363.0 92.164398 119.0 101.023399 471.0 109.447601 109.0 109.565102 127.0 113.023499 270.0 117.111397 94.0 118.809402 122.0 119.033897 185.0 121.409897 114.0 142.917099 114.0 152.102203 99.0 161.720901 102.0 163.065506 127.0 192.963593 129.0 193.451401 116.0 201.968597 120.0 254.626404 104.0 271.051086 114.0 272.978302 130.0 280.481598 117.0 288.268188 100.0 315.028503 134.0 331.435089 108.0 332.674408 129.0 357.264313 481.0 556.157471 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353527 PEPMASS=217.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 42.0832 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_F9:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353527 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353527 SCANS=31988 59.013199 898.0 59.087101 157.0 71.013298 881.0 76.468903 180.0 80.643402 171.0 84.021301 181.0 89.0243 255.0 99.008499 894.0 99.081299 274.0 111.081398 707.0 127.112701 937.0 129.092102 999.0 137.097198 792.0 148.069199 162.0 153.0923 466.0 155.108704 463.0 171.103104 634.0 181.087601 621.0 199.0979 359.0 199.134903 438.0 217.052902 959.0 217.108597 579.0 217.144897 454.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353528 PEPMASS=543.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:1958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353528 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353528 SCANS=31989 57.033699 127.0 59.013 188.0 69.033699 80.0 71.0131 142.0 72.991997 211.0 73.028503 262.0 75.007896 93.0 78.958397 83.0 79.956299 276.0 80.964401 387.0 85.028503 151.0 87.008003 264.0 87.044197 81.0 95.0495 121.0 96.959503 189.0 97.028801 106.0 99.008102 148.0 99.044601 102.0 101.023499 115.0 109.028702 91.0 109.0653 80.0 111.008301 85.0 111.044701 153.0 113.023697 189.0 113.060402 95.0 121.064796 115.0 123.044403 121.0 125.0242 121.0 125.060204 83.0 135.080902 83.0 137.060104 111.0 139.039902 92.0 139.076004 81.0 141.054901 79.0 151.076004 92.0 153.054794 90.0 163.075897 86.0 179.070496 93.0 191.1073 77.0 193.0867 89.0 219.226303 201.0 303.361908 169.0 481.174988 87.0 499.171692 79.0 499.219604 89.0 511.146393 89.0 525.16217 163.0 543.116882 166.0 543.160889 999.0 543.2052 661.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353529 PEPMASS=236.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 18.025 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P97:scan:17100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353529 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353529 SCANS=31990 148.054504 453.0 149.098495 572.0 164.085007 651.0 175.073303 486.0 177.059494 500.0 177.093307 309.0 177.095398 651.0 177.717697 158.0 178.097 631.0 192.114502 335.0 192.114502 703.0 192.116699 486.0 192.116699 644.0 192.116699 999.0 203.071594 802.0 203.073898 979.0 217.088898 539.0 218.092102 197.0 218.096802 184.0 223.026505 66.0 236.103104 822.0 236.105499 552.0 236.120193 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353530 PEPMASS=237.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 74.0002 Da; putative annotation: N/A; putative formula: C2H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2277 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353530 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353530 SCANS=31991 52.343201 18.0 55.018101 105.0 57.033901 95.0 63.181801 23.0 69.601997 23.0 71.013298 538.0 72.992699 155.0 73.029099 76.0 75.008301 58.0 79.956802 26.0 83.013496 349.0 85.029198 270.0 85.164803 24.0 86.000504 37.0 87.008499 116.0 88.505203 22.0 92.980301 23.0 99.009003 62.0 101.024498 282.0 101.042999 280.0 101.615303 23.0 103.039703 46.0 109.8591 25.0 111.008698 999.0 117.391602 24.0 129.019394 109.0 131.053604 54.0 137.917206 29.0 143.035004 38.0 147.029007 33.0 149.063995 357.0 161.045395 41.0 161.732803 25.0 166.380493 24.0 187.024902 65.0 203.5186 29.0 205.035202 748.0 237.0439 69.0 237.079605 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353531 PEPMASS=759.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 598.5176 Da; putative annotation: N/A; putative formula: C36H70O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D003d0:scan:3483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353531 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353531 SCANS=31992 50.275799 52.0 51.3568 56.0 53.096298 52.0 59.012501 88.0 59.264999 63.0 70.553101 58.0 71.0121 96.0 85.028099 76.0 101.0233 118.0 113.023201 94.0 116.302399 74.0 149.6548 76.0 158.485199 75.0 161.044403 103.0 189.794098 73.0 255.233307 999.0 264.927887 73.0 426.455811 75.0 462.225311 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353532 PEPMASS=978.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 637.3365 Da; putative annotation: N/A; putative formula: C35H47N3O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG50-4_neg:scan:8818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353532 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353532 SCANS=31993 143.030701 14.0 329.229614 129.0 541.280823 40.0 653.3349 44.0 654.341492 87.0 695.329529 30.0 696.343689 120.0 696.35968 210.0 696.393677 53.0 738.338684 62.0 756.375183 23.0 815.374573 32.0 815.402771 65.0 816.397522 349.0 857.39502 50.0 858.344299 75.0 858.390198 283.0 858.41571 167.0 893.3974 51.0 900.411926 34.0 918.420227 181.0 918.447571 52.0 932.315186 17.0 934.476685 122.0 977.432007 71.0 978.380371 124.0 978.414917 151.0 978.451111 999.0 978.494019 257.0 978.559814 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353533 PEPMASS=221.801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 40.0 eV (delta mass: 72.7552 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_31_HILICneg:scan:12545 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353533 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353533 SCANS=31994 40.202099 39.0 43.018902 80.0 55.019199 94.0 59.014 608.0 71.014 167.0 73.029701 57.0 83.014198 92.0 85.0298 141.0 101.024399 414.0 101.108498 43.0 113.024101 92.0 123.888901 28.0 123.902298 999.0 123.916603 68.0 131.036606 67.0 221.066101 264.0 221.799805 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353534 PEPMASS=429.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 192.1502 Da; putative annotation: N/A; putative formula: C13H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353534 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353534 SCANS=31995 54.166698 83.0 55.4044 83.0 57.033199 179.0 59.012299 455.0 61.515499 88.0 64.146896 110.0 71.012299 513.0 72.991501 289.0 75.007202 725.0 78.628403 98.0 78.920403 89.0 85.027901 877.0 86.937599 92.0 87.007202 129.0 89.022903 213.0 91.577499 114.0 91.792397 117.0 93.070198 100.0 95.012398 149.0 95.8797 99.0 96.958603 271.0 113.022797 799.0 163.908707 93.0 164.865906 113.0 191.143097 105.0 275.823608 108.0 358.454102 117.0 377.371094 100.0 429.211914 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353535 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353535 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353535 SCANS=31996 57.0336 153.0 59.012798 127.0 71.012703 60.0 72.992203 309.0 73.028503 152.0 75.007896 96.0 85.028603 76.0 87.007599 119.0 87.044098 103.0 97.028297 68.0 97.064697 60.0 99.044296 52.0 109.065201 60.0 111.044502 72.0 113.023201 75.0 121.065201 65.0 123.081001 57.0 125.060204 96.0 127.039703 60.0 135.080795 120.0 137.060196 65.0 137.096603 123.0 139.076004 78.0 149.095901 93.0 151.075699 129.0 153.055099 59.0 153.0914 128.0 161.008301 59.0 161.096405 107.0 165.091797 68.0 167.070908 57.0 167.107101 193.0 177.0914 81.0 179.070801 82.0 179.107498 110.0 193.086594 87.0 193.123199 85.0 195.102203 65.0 219.102493 73.0 223.097198 91.0 225.749603 66.0 237.076202 54.0 237.1129 98.0 239.128906 60.0 255.123795 112.0 281.102509 101.0 281.137207 62.0 299.076508 160.0 299.113098 999.0 299.150085 509.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353536 PEPMASS=827.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 324.098 Da; putative annotation: N/A; putative formula: C13H25O3PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:16487_NEG:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353536 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353536 SCANS=31997 79.309196 56.0 97.0187 56.0 117.778801 60.0 119.034599 121.0 125.024597 152.0 159.030502 68.0 179.056107 999.0 221.066803 297.0 323.098511 154.0 341.109009 159.0 383.121307 87.0 677.547974 77.0 771.61908 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353537 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 262.1418 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353537 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353537 SCANS=31998 59.012199 999.0 66.267502 61.0 67.309502 64.0 71.012199 484.0 73.027901 160.0 76.652496 64.0 76.656998 68.0 83.012497 140.0 85.028 309.0 99.007202 102.0 101.023102 529.0 110.297501 66.0 113.022598 148.0 118.720703 67.0 148.253006 69.0 161.044098 140.0 212.640503 74.0 220.449295 71.0 235.118301 470.0 281.037201 71.0 312.732208 75.0 339.615814 78.0 353.123199 72.0 381.132507 124.0 381.17511 811.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353538 PEPMASS=520.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 271.8483 Da; putative annotation: N/A; putative formula: H3O7P3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-12-Neg_01_5826:scan:5513 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353538 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353538 SCANS=31999 110.989899 97.0 111.853302 62.0 112.985397 968.0 113.088997 51.0 113.271896 53.0 113.4356 73.0 152.963593 75.0 152.981003 197.0 153.0634 42.0 154.750107 71.0 154.9729 999.0 155.061401 49.0 155.087204 109.0 155.160202 40.0 155.501907 47.0 155.524994 62.0 155.976501 102.0 156.470901 71.0 159.216705 47.0 175.346695 47.0 194.955597 49.0 196.968994 155.0 205.146103 47.0 205.840302 66.0 221.902206 40.0 248.849594 142.0 248.961105 762.0 248.996399 47.0 249.083801 60.0 249.123199 40.0 249.962296 259.0 249.983704 55.0 251.222107 44.0 268.947205 93.0 290.900208 44.0 333.227386 111.0 362.939301 365.0 384.935791 117.0 426.861206 55.0 426.92981 53.0 459.252899 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353539 PEPMASS=511.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 286.1211 Da; putative annotation: N/A; putative formula: C10H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353539 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353539 SCANS=32000 57.033501 273.0 59.012798 656.0 71.012802 441.0 72.991997 819.0 73.028503 841.0 75.0075 489.0 78.917702 292.0 83.012802 245.0 83.049004 176.0 85.028503 325.0 87.007599 448.0 93.032997 172.0 95.049103 243.0 97.028297 361.0 99.007401 298.0 99.043999 421.0 101.0233 232.0 107.049103 249.0 109.028198 221.0 109.065002 205.0 111.007797 213.0 111.043999 246.0 113.023598 276.0 115.039299 214.0 116.927299 451.0 123.044296 345.0 125.023499 295.0 125.059502 168.0 127.038902 234.0 131.034698 184.0 137.060196 312.0 139.038895 247.0 139.075394 169.0 149.059204 177.0 160.840698 220.0 165.055206 254.0 167.070999 211.0 177.091705 211.0 179.070297 208.0 191.070999 174.0 193.085693 188.0 201.091904 184.0 203.107803 166.0 215.108307 170.0 222.755096 438.0 245.117996 200.0 259.098999 196.0 273.113403 173.0 303.131805 198.0 511.181213 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353540 PEPMASS=866.669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.6128 Da; putative annotation: N/A; putative formula: C39H81N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353540 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353540 SCANS=32001 61.907501 13.0 71.012703 649.0 72.991997 24.0 73.028397 21.0 73.3545 21.0 78.958099 31.0 81.970299 15.0 83.012901 26.0 85.028603 19.0 87.007797 63.0 89.023499 999.0 95.013 26.0 101.023598 701.0 101.0299 33.0 113.023697 367.0 119.034401 269.0 131.034393 29.0 143.034698 19.0 152.995804 82.0 155.788605 16.0 161.0457 76.0 166.439697 15.0 179.057007 52.0 235.204895 18.0 283.263306 121.0 291.929596 16.0 359.297485 17.0 411.477386 22.0 415.326202 17.0 658.620605 157.0 724.06897 31.0 820.644592 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353541 PEPMASS=249.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353541 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353541 SCANS=32002 57.0336 80.0 59.012901 281.0 69.0336 121.0 71.012802 175.0 71.049202 81.0 72.991997 204.0 73.028397 346.0 75.007698 209.0 81.033401 139.0 83.049103 316.0 85.028397 326.0 87.007896 708.0 87.043999 198.0 93.033699 184.0 95.012703 132.0 96.959099 297.0 97.028603 102.0 99.007698 146.0 99.044098 152.0 101.023598 135.0 101.059196 61.0 111.044098 358.0 113.023499 101.0 115.0392 271.0 117.018501 86.0 125.059799 98.0 127.039497 125.0 129.018402 88.0 129.054794 93.0 131.033905 151.0 134.776093 61.0 137.023697 84.0 141.017197 70.0 143.0345 113.0 145.050095 118.0 155.0345 135.0 168.889008 174.0 169.0858 67.0 171.028503 60.0 180.912094 153.0 187.0616 82.0 187.096802 85.0 189.075806 105.0 217.035294 168.0 217.071396 153.0 222.174698 186.0 231.087097 220.0 248.973907 500.0 249.062195 241.0 249.097504 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353542 PEPMASS=417.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 224.077 Da; putative annotation: N/A; putative formula: C10H12N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_4:scan:3649 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353542 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353542 SCANS=32003 59.012402 197.0 65.226799 47.0 67.483398 50.0 71.012299 88.0 73.399902 54.0 74.023399 104.0 75.007202 214.0 79.955704 84.0 80.777397 51.0 85.028 174.0 89.023003 207.0 90.004402 70.0 96.0009 54.0 113.022598 294.0 124.005898 136.0 125.033897 745.0 128.033493 86.0 135.029007 175.0 144.065002 160.0 145.059799 65.0 162.251297 52.0 171.025803 126.0 175.023193 67.0 175.524704 48.0 178.016495 65.0 193.049606 87.0 198.938599 74.0 211.059204 101.0 223.681 78.0 241.069794 237.0 251.076996 75.0 253.080795 81.0 267.071503 316.0 272.044312 91.0 291.07019 999.0 297.004486 53.0 297.017212 62.0 297.056213 640.0 308.903595 53.0 327.087402 65.0 357.567505 54.0 375.449097 54.0 417.110901 984.0 417.174896 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353543 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 372.1208 Da; putative annotation: N/A; putative formula: C20H20O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P8_D2:scan:937 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353543 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353543 SCANS=32004 59.013199 333.0 64.944298 60.0 71.013199 263.0 83.012901 97.0 85.029099 146.0 89.0243 197.0 101.0242 313.0 113.024597 110.0 119.034897 77.0 128.513504 63.0 141.044296 63.0 143.504105 75.0 153.670502 61.0 165.056107 190.0 243.716904 67.0 361.166107 999.0 389.115112 80.0 392.3638 72.0 401.736786 91.0 405.92749 75.0 506.633301 76.0 523.217712 610.0 551.542603 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353544 PEPMASS=495.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 314.1163 Da; putative annotation: N/A; putative formula: C19H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353544 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353544 SCANS=32005 57.0336 218.0 59.012901 377.0 69.033699 145.0 71.0131 134.0 72.992203 237.0 73.028397 663.0 75.007896 117.0 81.033401 162.0 83.0131 123.0 85.0289 220.0 87.007698 269.0 87.044197 148.0 95.048698 150.0 99.007896 186.0 99.044197 159.0 101.023499 133.0 107.048897 137.0 109.0289 152.0 109.065201 123.0 111.008301 133.0 111.044701 178.0 113.059303 125.0 113.214897 129.0 115.039299 190.0 123.044197 217.0 125.023598 208.0 125.060501 217.0 135.043304 165.0 137.060104 126.0 141.055405 124.0 149.059799 124.0 149.096603 115.0 151.075195 205.0 153.054306 129.0 163.0392 118.0 164.380096 116.0 169.051697 123.0 179.070404 123.0 203.107803 116.0 217.086807 114.0 218.940796 999.0 219.1026 113.0 222.793701 116.0 233.083603 147.0 233.117798 113.0 247.132507 121.0 303.148712 186.0 313.1091 144.0 419.215393 129.0 495.180908 411.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353545 PEPMASS=870.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 691.1251 Da; putative annotation: N/A; putative formula: C21H37N7O9S5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:831_SPC-WM_n:scan:6135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353545 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353545 SCANS=32006 85.029099 44.0 89.017799 67.0 89.023697 999.0 95.012703 49.0 101.023598 787.0 113.023697 397.0 119.033897 243.0 121.973099 35.0 131.034195 81.0 143.034393 97.0 149.0439 54.0 164.019196 38.0 179.0121 37.0 179.055603 52.0 181.878006 37.0 203.977295 39.0 239.238602 51.0 280.265106 198.0 286.854004 50.0 290.249786 44.0 305.040802 214.0 308.258087 60.0 335.332214 110.0 365.34259 44.0 381.33551 76.0 406.368408 114.0 644.599121 590.0 662.605408 121.0 715.357422 57.0 824.653381 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353546 PEPMASS=300.851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Skatole (delta mass: 170.7852 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:9818 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353546 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353546 SCANS=32007 68.4422 76.0 71.762001 98.0 73.797096 83.0 99.9244 317.0 100.1166 79.0 100.868698 76.0 100.932503 188.0 115.919197 999.0 129.758194 84.0 130.942505 276.0 157.367905 83.0 169.7733 87.0 194.908707 87.0 216.954895 91.0 225.627304 83.0 227.198303 92.0 238.814697 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353547 PEPMASS=623.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannitol (delta mass: 442.2201 Da; putative annotation: N/A; putative formula: C22H34O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Final:scan:9927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353547 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353547 SCANS=32008 50.591301 72.0 52.3578 70.0 56.137901 67.0 59.013199 999.0 59.396099 72.0 64.589104 65.0 70.605202 67.0 71.013199 102.0 74.386597 75.0 80.276199 70.0 83.159103 73.0 84.6203 72.0 88.414703 79.0 89.024002 101.0 91.849297 79.0 91.912399 171.0 91.914902 127.0 98.054703 88.0 100.965103 89.0 101.0242 112.0 105.885002 75.0 113.024399 189.0 129.095596 82.0 134.061203 490.0 149.0457 100.0 149.096802 229.0 163.0513 110.0 167.107803 587.0 168.111099 136.0 168.520599 83.0 169.014603 92.0 178.051102 386.0 195.767303 84.0 198.321594 94.0 198.417206 82.0 231.875793 87.0 270.823792 77.0 279.725586 83.0 343.256104 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353548 PEPMASS=859.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 518.2937 Da; putative annotation: N/A; putative formula: C35H38N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A9_GA9_01_8457:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353548 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353548 SCANS=32009 83.017303 136.0 87.007301 129.0 101.0242 356.0 112.984901 125.0 125.022301 99.0 131.033005 230.0 135.047699 59.0 139.041107 58.0 161.021896 121.0 161.045197 253.0 179.056107 428.0 180.052994 90.0 180.9758 65.0 203.051498 82.0 214.955597 48.0 220.146301 89.0 221.065903 589.0 222.069702 101.0 263.075989 318.0 275.987915 38.0 323.093689 186.0 332.117889 45.0 379.254089 79.0 409.252991 57.0 411.220886 124.0 414.281097 42.0 453.261292 146.0 454.269409 124.0 579.950073 143.0 656.052612 89.0 709.946716 200.0 710.019714 66.0 720.773926 76.0 747.392517 53.0 795.383972 529.0 796.367615 82.0 812.221313 52.0 813.400513 999.0 814.39502 366.0 816.223877 54.0 859.484619 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353549 PEPMASS=255.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 78.0472 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S19_neg_1:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353549 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353549 SCANS=32010 57.033699 131.0 57.572601 93.0 59.012798 201.0 62.017799 85.0 64.724701 94.0 71.0131 132.0 71.049301 92.0 72.992203 125.0 73.028503 133.0 85.028603 263.0 87.007896 125.0 87.044502 104.0 95.048798 94.0 97.028503 98.0 99.044098 156.0 111.044502 217.0 112.039597 245.0 113.024101 147.0 123.044403 130.0 125.060402 199.0 134.375198 86.0 135.043793 117.0 137.059906 144.0 139.075806 112.0 149.096497 144.0 151.076202 144.0 161.692596 103.0 163.817093 100.0 165.032104 682.0 186.929398 131.0 193.086899 261.0 209.023102 999.0 211.100204 141.0 224.927994 188.0 230.574005 87.0 237.076996 135.0 250.081406 85.0 255.087097 512.0 255.124603 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353550 PEPMASS=900.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 721.6576 Da; putative annotation: N/A; putative formula: C42H79N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353550 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353550 SCANS=32011 78.958298 61.0 84.317596 61.0 85.028603 70.0 87.0075 58.0 89.023697 999.0 95.012802 62.0 101.023598 789.0 113.023499 401.0 119.033997 194.0 143.034897 71.0 152.9953 453.0 161.044006 70.0 221.870804 57.0 267.232391 75.0 305.026886 164.0 351.326202 82.0 364.326904 75.0 393.372803 140.0 448.415985 384.0 565.082825 65.0 664.958618 57.0 686.360779 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353551 PEPMASS=306.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 127.0634 Da; putative annotation: N/A; putative formula: C6H9NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Afumgatus_MS2_neg:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353551 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353551 SCANS=32012 52.283401 31.0 59.012299 185.0 61.986801 498.0 66.039902 33.0 71.012299 238.0 72.983101 34.0 72.991402 54.0 73.028 87.0 81.981903 43.0 83.012604 48.0 85.028297 36.0 87.007202 140.0 88.0103 56.0 89.023102 40.0 92.022598 69.0 97.028503 36.0 99.0438 68.0 100.075401 43.0 101.022903 48.0 112.039101 48.0 116.070297 673.0 126.054703 95.0 127.019302 75.0 128.022903 56.0 128.070602 127.0 130.085693 88.0 134.440903 42.0 140.290802 38.0 142.049698 705.0 144.065506 117.0 145.030106 43.0 147.064804 59.0 150.054703 41.0 152.070297 46.0 154.086304 47.0 156.065598 161.0 166.343796 35.0 172.096695 109.0 174.075806 468.0 195.155106 44.0 198.029999 44.0 216.087402 999.0 229.051697 47.0 230.055695 138.0 258.96991 36.0 274.046509 361.0 288.109406 206.0 306.068298 276.0 306.119995 352.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353552 PEPMASS=723.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 560.2332 Da; putative annotation: N/A; putative formula: C24H48O6S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096957_n:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353552 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353552 SCANS=32013 54.5956 116.0 57.415298 120.0 69.833298 116.0 73.027901 621.0 77.6586 127.0 79.3274 137.0 83.0121 454.0 97.027702 270.0 101.022797 999.0 113.023201 277.0 113.190804 172.0 125.0233 147.0 131.033997 147.0 141.054398 249.0 145.048798 141.0 159.065094 472.0 161.0448 853.0 219.0867 296.0 245.281601 157.0 294.612701 142.0 359.776306 170.0 573.621582 157.0 693.03302 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353553 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_1:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353553 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353553 SCANS=32014 57.0336 353.0 59.012798 583.0 63.9613 148.0 71.012703 178.0 71.049202 169.0 72.992203 273.0 73.028503 235.0 75.007599 129.0 78.917702 151.0 79.956497 531.0 80.964302 335.0 83.049103 191.0 85.028297 211.0 85.064796 174.0 87.007797 434.0 87.0439 196.0 96.959099 405.0 97.064796 273.0 99.0439 227.0 111.044098 191.0 113.0233 151.0 113.0597 196.0 121.064796 154.0 123.044197 144.0 123.080399 185.0 125.059799 180.0 127.039001 147.0 135.080307 143.0 136.011993 999.0 137.060196 297.0 137.096802 151.0 139.075607 229.0 149.059906 131.0 151.075897 175.0 155.070206 143.0 161.096405 135.0 163.0755 151.0 177.091095 137.0 205.123398 142.0 217.124207 127.0 245.153793 127.0 271.170013 155.0 289.180786 238.0 333.170013 169.0 349.20459 278.0 351.141998 169.0 351.180115 282.0 395.061493 398.0 395.121002 214.0 395.170105 915.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353554 PEPMASS=313.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 118.0785 Da; putative annotation: N/A; putative formula: C9H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353554 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353554 SCANS=32015 57.033401 68.0 59.012798 129.0 69.033401 44.0 71.012703 81.0 71.049103 44.0 72.991997 129.0 73.028397 157.0 75.007698 54.0 83.049202 43.0 85.028198 104.0 87.0075 88.0 95.048897 50.0 97.028397 49.0 97.064598 43.0 99.044098 63.0 109.064697 50.0 113.022903 62.0 121.064598 69.0 123.043999 83.0 123.080399 72.0 125.059402 63.0 135.080505 75.0 137.059799 63.0 137.095901 46.0 139.075302 58.0 147.080795 56.0 149.059601 68.0 149.095703 128.0 151.075302 74.0 151.112198 69.0 163.111893 97.0 165.0914 107.0 175.0755 61.0 175.111603 62.0 177.091003 55.0 191.106903 46.0 193.087204 120.0 193.121994 104.0 207.102005 66.0 219.102005 71.0 219.900497 165.0 237.074707 45.0 237.112701 122.0 251.127304 52.0 269.138092 95.0 281.102997 89.0 295.118988 63.0 313.092194 185.0 313.128906 999.0 313.165588 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353555 PEPMASS=217.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 26.0514 Da; putative annotation: N/A; putative formula: C3H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353555 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353555 SCANS=32016 52.416599 31.0 57.033199 66.0 59.012299 51.0 68.695503 31.0 70.807701 74.0 70.810997 36.0 71.049004 40.0 73.028198 50.0 78.627098 33.0 83.048897 205.0 83.224899 32.0 95.049004 34.0 107.034798 113.0 109.064499 421.0 111.007401 33.0 111.080101 819.0 129.090698 295.0 130.419693 34.0 134.045898 579.0 139.038193 56.0 155.070206 437.0 172.999298 107.0 173.080902 267.0 174.040604 42.0 174.100098 38.0 199.060196 493.0 199.380402 29.0 216.990097 52.0 217.048294 72.0 217.070694 999.0 217.104904 268.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353556 PEPMASS=465.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 254.0951 Da; putative annotation: N/A; putative formula: C9H14N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353556 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353556 SCANS=32017 55.017799 140.0 57.033699 232.0 59.012699 505.0 63.422901 117.0 67.0177 113.0 68.279701 125.0 71.012802 213.0 72.991997 359.0 73.028397 639.0 75.007797 241.0 83.012802 234.0 83.048798 171.0 83.0634 134.0 85.028397 185.0 86.710999 143.0 87.007599 334.0 87.044197 125.0 95.0494 293.0 97.028297 397.0 99.043297 193.0 101.023201 226.0 109.028503 280.0 111.007797 228.0 111.044197 203.0 113.0233 212.0 121.064697 165.0 123.044098 179.0 125.023499 228.0 125.060303 154.0 127.039001 168.0 135.044205 138.0 139.039902 148.0 151.0755 152.0 177.091705 156.0 179.070999 156.0 193.084793 176.0 201.091995 221.0 202.134796 113.0 211.074905 151.0 213.303207 151.0 219.537994 999.0 269.115692 196.0 277.145508 130.0 285.113403 271.0 299.12851 186.0 315.163605 219.0 424.281097 132.0 433.155212 162.0 465.165192 379.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353557 PEPMASS=304.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CYTIDINE (delta mass: 61.956 Da; putative annotation: N/A; putative formula: H-1O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:4585 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353557 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353557 SCANS=32018 41.997601 158.0 43.634399 68.0 58.027802 68.0 61.983501 158.0 67.031601 79.0 73.022301 68.0 78.951897 68.0 80.962601 68.0 109.700699 68.0 110.0336 999.0 110.387703 68.0 110.863701 68.0 111.1465 68.0 111.454903 68.0 118.202599 68.0 132.034393 68.0 138.050705 68.0 180.078506 68.0 182.054703 68.0 192.996597 79.0 201.030807 68.0 203.046402 68.0 230.145294 68.0 239.067596 68.0 241.865906 68.0 260.063995 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353558 PEPMASS=306.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 143.0236 Da; putative annotation: N/A; putative formula: C6HN5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_C_5:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353558 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353558 SCANS=32019 58.028301 13.0 59.004902 14.0 59.012299 486.0 71.012299 60.0 78.957603 35.0 79.955803 23.0 80.963303 22.0 83.012199 26.0 86.023102 296.0 87.007103 171.0 89.022797 192.0 96.968002 213.0 98.059402 10.0 100.038696 426.0 101.022697 339.0 102.054298 15.0 119.033203 248.0 124.0056 999.0 124.989601 269.0 125.009804 52.0 126.001297 47.0 127.0495 13.0 128.033401 46.0 142.049194 41.0 145.059906 72.0 146.0439 188.0 160.059402 46.0 170.043594 34.0 171.004303 28.0 188.054901 11.0 200.054596 25.0 217.081299 13.0 217.117493 36.0 218.064896 25.0 220.080704 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353559 PEPMASS=461.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.2309 Da; putative annotation: N/A; putative formula: C13H30N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_Cecal_El2243_12:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353559 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353559 SCANS=32020 51.249699 29.0 51.252102 17.0 52.657299 13.0 52.665798 13.0 57.033401 16.0 59.012699 47.0 68.994598 43.0 71.012802 115.0 72.991997 74.0 75.007698 369.0 79.956299 19.0 80.963997 39.0 83.049301 23.0 85.028297 201.0 87.007698 72.0 89.023201 39.0 95.012802 25.0 99.007698 45.0 103.002602 39.0 107.049202 51.0 111.007202 19.0 112.984596 193.0 113.0233 379.0 113.032303 21.0 115.002899 30.0 115.318398 14.0 116.010399 26.0 117.018204 38.0 123.032402 13.0 124.006302 27.0 129.018799 26.0 130.997498 16.0 133.012695 22.0 136.990402 24.0 157.013504 26.0 175.023697 70.0 179.034805 26.0 193.034607 38.0 205.158707 21.0 213.0867 24.0 252.989899 15.0 254.782196 14.0 269.22641 14.0 272.994995 21.0 285.221802 140.0 442.228912 16.0 460.234192 55.0 460.997314 30.0 461.097198 15.0 461.254395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353560 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 140.084 Da; putative annotation: N/A; putative formula: C8H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353560 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353560 SCANS=32021 57.0336 115.0 59.012901 269.0 69.033699 66.0 71.012901 107.0 72.992203 235.0 73.028397 180.0 75.007698 171.0 83.012703 85.0 83.049202 63.0 85.028503 186.0 87.0075 135.0 87.0439 85.0 89.023499 58.0 95.048798 106.0 97.028397 139.0 97.064796 58.0 99.007599 85.0 99.0438 148.0 101.023102 184.0 109.028198 66.0 109.0644 61.0 110.023499 56.0 111.0439 178.0 113.0233 167.0 113.060097 54.0 115.038902 169.0 121.064499 73.0 124.039299 117.0 125.0233 56.0 125.0597 93.0 127.038803 88.0 131.033493 55.0 135.043594 54.0 137.059906 88.0 139.075302 74.0 143.034393 51.0 145.049606 66.0 149.059692 54.0 151.0746 57.0 157.049301 95.0 220.377396 249.0 303.146088 60.0 315.13681 91.0 333.105499 105.0 333.149109 218.0 341.12561 227.0 359.129608 154.0 377.087799 57.0 377.138611 999.0 377.180115 123.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353561 PEPMASS=495.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 318.2592 Da; putative annotation: N/A; putative formula: C20H35N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10633 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353561 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353561 SCANS=32022 55.920399 88.0 59.013699 298.0 64.372704 77.0 69.134499 78.0 71.013802 111.0 72.993202 90.0 75.008598 388.0 79.8097 80.0 85.029297 468.0 113.0243 596.0 116.928596 154.0 235.153397 73.0 250.521698 80.0 317.213409 220.0 318.217285 294.0 319.221008 622.0 327.981598 80.0 335.256195 94.0 431.293396 84.0 495.336395 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353562 PEPMASS=793.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 332.1078 Da; putative annotation: N/A; putative formula: C20H17N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353562 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353562 SCANS=32023 153.975998 138.0 205.048996 151.0 206.058395 121.0 239.397095 102.0 280.117493 140.0 305.058105 91.0 336.155487 116.0 336.208099 162.0 338.148712 83.0 349.118896 124.0 371.191895 151.0 373.173096 135.0 386.148712 99.0 398.151794 105.0 402.174591 132.0 430.181702 107.0 434.168915 88.0 436.180603 85.0 459.176514 143.0 472.819092 88.0 476.186188 215.0 478.173401 88.0 479.18811 138.0 481.652313 88.0 493.125397 107.0 508.216003 138.0 508.475311 88.0 529.246521 124.0 532.202271 121.0 581.235229 127.0 582.245178 113.0 599.256592 83.0 613.170288 184.0 615.10083 85.0 631.275879 999.0 632.280518 867.0 632.827271 83.0 633.28302 171.0 633.704224 83.0 633.751282 96.0 634.934814 116.0 644.327698 94.0 673.289429 129.0 681.204285 118.0 709.012085 94.0 733.307129 135.0 755.20929 176.0 792.181213 127.0 792.751709 96.0 793.343201 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353563 PEPMASS=232.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 39.9308 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081893:OMICS_MFB003_icMERS_0HRS_A_LIPID_060_NEG_24April17_Polaroid_HSST-T3-A923:scan:16848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353563 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353563 SCANS=32024 122.170799 91.0 138.021393 136.0 172.990997 199.0 173.941101 139.0 175.041504 124.0 188.948593 999.0 206.311996 116.0 207.083801 109.0 214.840698 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353564 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 156.0188 Da; putative annotation: N/A; putative formula: C6N6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:86 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353564 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353564 SCANS=32025 59.012501 182.0 59.915401 44.0 62.2397 38.0 69.033401 94.0 69.702599 185.0 71.012703 263.0 73.028198 90.0 78.957703 549.0 79.9562 165.0 80.963997 649.0 81.033302 66.0 82.028503 62.0 83.012398 61.0 85.028297 109.0 87.007599 124.0 89.023102 217.0 94.979599 81.0 96.778603 114.0 96.9683 98.0 97.028503 70.0 99.007599 136.0 99.044098 48.0 101.0233 117.0 111.0438 77.0 113.022903 118.0 120.721703 45.0 125.023399 116.0 127.002403 56.0 129.017807 52.0 131.033493 65.0 134.974701 70.0 136.991699 45.0 141.065399 134.0 141.188705 45.0 149.044098 277.0 185.055496 169.0 191.055496 71.0 211.067993 43.0 222.992294 48.0 225.009201 49.0 257.077393 156.0 266.287598 53.0 274.881195 169.0 292.891998 133.0 311.096985 59.0 315.038513 229.0 321.453705 47.0 345.332092 48.0 347.065399 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353565 PEPMASS=467.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 274.1569 Da; putative annotation: N/A; putative formula: C17H22O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ85_neg_1:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353565 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353565 SCANS=32026 57.033501 382.0 59.012798 634.0 71.013 197.0 71.0494 181.0 72.992203 485.0 73.028503 335.0 80.964401 201.0 83.0494 203.0 85.028503 217.0 87.007896 445.0 87.044197 184.0 96.959297 193.0 97.028503 194.0 97.065102 197.0 99.044296 207.0 101.023201 167.0 109.064903 173.0 111.043999 190.0 113.023697 208.0 113.060097 167.0 115.039902 155.0 116.927902 180.0 121.065201 201.0 123.044502 169.0 123.080803 248.0 125.060402 240.0 126.904099 168.0 135.080704 204.0 137.059601 197.0 137.096695 183.0 139.075897 159.0 149.096207 213.0 153.054703 180.0 153.092102 152.0 189.092606 158.0 225.219193 161.0 229.160507 160.0 273.151215 162.0 317.176514 209.0 317.211914 155.0 335.222687 193.0 361.161407 175.0 361.203186 300.0 379.171814 192.0 379.217987 186.0 405.195587 373.0 423.152191 179.0 423.212402 490.0 449.1828 238.0 467.198608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353566 PEPMASS=620.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 311.0508 Da; putative annotation: N/A; putative formula: C11H21NOS4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2GC03crt-10312018-1:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353566 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353566 SCANS=32027 67.435204 47.0 78.958 187.0 80.598396 47.0 80.794998 47.0 92.571098 47.0 94.642998 47.0 96.969902 47.0 98.204102 47.0 126.097 47.0 134.048004 289.0 150.977203 47.0 158.926407 523.0 163.614197 47.0 174.978699 187.0 176.939301 93.0 183.329803 47.0 192.985901 47.0 196.011795 47.0 199.057404 47.0 204.715607 47.0 211.010605 47.0 221.964203 47.0 227.721802 47.0 236.930603 47.0 238.892502 47.0 246.4151 47.0 249.873093 47.0 254.944 47.0 271.131287 47.0 272.956696 570.0 273.979187 47.0 275.725189 47.0 278.856293 47.0 279.918213 47.0 284.142792 47.0 290.979614 47.0 292.892303 47.0 300.826202 47.0 308.940491 47.0 310.045685 93.0 313.953003 47.0 408.004211 383.0 426.00589 93.0 487.970703 93.0 505.971008 140.0 522.056519 187.0 540.052429 140.0 602.019226 187.0 620.021118 999.0 620.140625 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353567 PEPMASS=215.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 54.0583 Da; putative annotation: N/A; putative formula: C3H6N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF48_NEG:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353567 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353567 SCANS=32028 51.778702 114.0 54.903198 141.0 55.784 126.0 69.797096 145.0 71.013199 795.0 73.087402 164.0 81.214699 118.0 85.028702 149.0 85.780701 146.0 86.016403 125.0 89.023804 999.0 101.023499 224.0 113.023399 382.0 143.033997 151.0 173.091904 292.0 173.472397 333.0 179.054703 323.0 201.972305 124.0 215.031494 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353568 PEPMASS=288.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 110.0401 Da; putative annotation: N/A; putative formula: C5H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353568 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353568 SCANS=32029 73.028 11.0 109.039299 90.0 110.034599 21.0 133.038193 17.0 134.046005 999.0 152.045197 16.0 156.028 375.0 174.038696 371.0 218.028793 82.0 242.077698 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353569 PEPMASS=737.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 396.2875 Da; putative annotation: N/A; putative formula: C23H40O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:D4_Tomato_170406201047:scan:3337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353569 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353569 SCANS=32030 59.013199 67.0 71.0131 118.0 73.028603 14.0 83.013496 124.0 85.0289 39.0 87.008301 117.0 89.024101 96.0 95.013298 17.0 97.029404 12.0 101.0243 83.0 101.060898 999.0 112.985901 13.0 113.024597 168.0 115.076202 50.0 119.035004 26.0 125.0242 30.0 125.097198 11.0 129.020004 11.0 141.019104 17.0 143.035095 76.0 143.070602 17.0 161.046204 47.0 179.055298 44.0 199.170807 564.0 213.187393 11.0 305.089203 26.0 323.099915 173.0 341.111511 174.0 407.158997 58.0 425.167999 331.0 505.269012 24.0 509.2258 35.0 523.274414 45.0 607.333008 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353570 PEPMASS=1896.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Mannitol (delta mass: 1715.818 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G6_GG6_01_3057:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353570 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353570 SCANS=32031 73.028297 14.0 83.010803 21.0 85.029404 59.0 87.007202 27.0 87.044197 130.0 89.024803 79.0 95.012398 55.0 99.007301 20.0 101.023697 194.0 103.039299 42.0 113.024399 235.0 115.0392 43.0 119.033501 154.0 126.029999 19.0 131.035797 91.0 137.024902 16.0 139.002808 54.0 143.033005 180.0 144.039703 19.0 145.052505 31.0 157.015198 14.0 163.060196 189.0 164.064301 28.0 183.496094 26.0 205.070694 264.0 206.072998 24.0 207.074402 16.0 237.069595 15.0 247.083893 46.0 257.065308 17.0 265.090393 54.0 305.077087 15.0 383.119812 32.0 596.460022 16.0 615.383728 58.0 617.403687 19.0 635.400879 16.0 713.421387 31.0 955.51178 17.0 1083.552612 58.0 1084.527344 15.0 1085.547363 16.0 1236.398804 14.0 1261.582275 19.0 1262.585938 17.0 1263.599121 999.0 1264.601807 537.0 1265.605835 211.0 1266.608032 63.0 1267.609741 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353571 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 217.0582 Da; putative annotation: N/A; putative formula: C8H11NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353571 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353571 SCANS=32032 59.012798 124.0 71.012802 290.0 89.023399 472.0 94.028603 99.0 98.023201 86.0 101.023399 159.0 102.054703 112.0 113.0233 175.0 114.055 74.0 128.033997 330.0 140.034393 126.0 142.049698 145.0 154.0495 73.0 161.045105 83.0 170.045197 98.0 174.076202 80.0 182.046204 120.0 188.056 999.0 221.227798 65.0 222.809204 84.0 242.066498 174.0 244.081207 101.0 260.076294 353.0 267.087799 82.0 288.013702 189.0 306.023804 155.0 306.185791 65.0 329.149414 70.0 374.569489 68.0 396.117615 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353572 PEPMASS=567.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.1632 Da; putative annotation: N/A; putative formula: C24H27N2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_10:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353572 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353572 SCANS=32033 55.018002 165.0 57.033699 165.0 59.012798 279.0 71.012901 124.0 72.992104 180.0 73.028503 999.0 75.007797 291.0 79.9562 410.0 80.964203 592.0 81.0336 149.0 83.012901 111.0 85.028503 173.0 87.007599 256.0 87.044197 170.0 95.049202 139.0 97.028503 180.0 99.0075 288.0 99.044197 151.0 101.023399 148.0 107.049202 126.0 109.028702 165.0 109.0653 146.0 111.007599 151.0 111.044098 180.0 113.023598 233.0 113.060501 133.0 115.9198 201.0 116.927399 309.0 121.065903 172.0 123.044403 213.0 125.023598 209.0 125.060402 154.0 129.0186 109.0 131.034103 112.0 135.081299 114.0 137.060394 169.0 139.039398 195.0 141.055099 106.0 143.0345 108.0 149.060303 129.0 153.055496 164.0 165.054794 145.0 175.076202 143.0 177.091995 126.0 179.071503 106.0 189.054001 117.0 191.070602 138.0 193.087006 127.0 219.660599 324.0 567.175415 313.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353573 PEPMASS=501.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353573 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353573 SCANS=32034 57.033501 222.0 59.012901 915.0 71.012703 482.0 72.992203 916.0 73.028397 771.0 73.238602 180.0 75.007698 599.0 78.917801 313.0 81.033501 267.0 83.012497 404.0 83.049103 184.0 85.028198 595.0 87.0075 695.0 87.043999 194.0 89.023598 244.0 93.0336 216.0 95.048798 216.0 97.028297 473.0 97.065498 178.0 99.007698 249.0 99.044197 384.0 101.023102 503.0 109.028099 297.0 109.064697 239.0 111.043999 494.0 113.023499 532.0 121.064903 295.0 123.0439 367.0 125.0233 205.0 125.059303 218.0 127.039497 228.0 135.044495 178.0 137.060501 363.0 139.039307 332.0 139.075607 189.0 147.080399 204.0 149.059296 258.0 151.039597 196.0 151.075607 357.0 153.054306 265.0 160.841797 257.0 162.838593 231.0 165.090897 182.0 175.0746 195.0 177.089203 171.0 179.071106 214.0 219.608597 999.0 303.146393 219.0 465.177399 178.0 501.210693 831.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353574 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 346.1423 Da; putative annotation: N/A; putative formula: C12H22N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353574 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353574 SCANS=32035 57.033699 286.0 59.012798 612.0 64.180298 157.0 71.012802 498.0 72.991997 429.0 73.028503 999.0 75.007401 224.0 79.909698 144.0 83.012802 184.0 83.049202 242.0 85.028397 321.0 87.007797 429.0 87.043999 286.0 89.023598 197.0 95.049103 201.0 97.028801 269.0 99.007599 208.0 99.0439 370.0 101.022797 322.0 107.0495 199.0 109.028297 195.0 110.023499 203.0 112.984596 242.0 113.023697 175.0 116.927597 283.0 123.044098 357.0 124.039597 185.0 125.023499 387.0 125.059303 200.0 127.039299 195.0 127.869003 180.0 131.717194 168.0 135.044601 285.0 137.059906 245.0 139.039001 293.0 141.018799 189.0 149.058594 189.0 163.075195 224.0 165.055099 252.0 175.075607 302.0 177.055099 180.0 179.070099 189.0 213.284897 155.0 215.069305 173.0 218.730301 837.0 218.757004 648.0 303.160614 292.0 345.127502 160.0 477.189789 223.0 523.209778 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353575 PEPMASS=381.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 248.1623 Da; putative annotation: N/A; putative formula: C12H24O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_NOV_07357_neg:scan:4284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353575 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353575 SCANS=32036 57.0341 85.0 59.013401 222.0 72.992897 182.0 73.029198 148.0 75.008499 63.0 75.044899 135.0 85.029404 70.0 87.008698 135.0 87.045197 50.0 99.045303 49.0 101.024399 246.0 105.055603 59.0 111.045197 51.0 113.024399 50.0 113.060898 56.0 115.040001 90.0 123.081497 68.0 125.060799 61.0 137.060806 50.0 139.040298 48.0 139.076599 60.0 151.076599 53.0 165.091904 48.0 181.087097 48.0 191.108093 57.0 205.123306 64.0 205.1595 86.0 231.139008 150.0 231.1754 60.0 247.133896 56.0 249.113495 58.0 249.149506 143.0 249.186096 74.0 257.15509 84.0 275.129089 105.0 275.165314 194.0 293.139587 200.0 293.1763 231.0 319.119812 65.0 319.15509 247.0 319.189697 63.0 337.129211 199.0 337.16571 442.0 337.200989 112.0 363.145203 140.0 363.181488 59.0 381.118988 283.0 381.155212 817.0 381.190186 314.0 381.213013 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353576 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 334.1436 Da; putative annotation: N/A; putative formula: C4H14N16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:3579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353576 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353576 SCANS=32037 53.305099 132.0 55.017799 164.0 57.033501 414.0 59.012901 592.0 59.9338 128.0 63.784801 140.0 72.992104 307.0 73.028503 818.0 80.915703 140.0 85.028603 161.0 87.007797 324.0 87.016098 126.0 87.044098 184.0 88.022102 130.0 88.8508 171.0 97.064598 149.0 99.007599 245.0 99.044197 205.0 101.023399 214.0 109.064796 127.0 111.007698 194.0 111.044197 259.0 113.023598 249.0 113.059799 140.0 113.187103 141.0 115.039101 154.0 116.247902 136.0 116.362396 147.0 127.075699 144.0 131.116898 141.0 135.080505 163.0 149.060104 130.0 150.279495 145.0 151.804092 146.0 159.080902 146.0 161.173294 129.0 169.085007 130.0 205.152298 139.0 209.707108 255.0 211.386002 137.0 251.089798 137.0 273.150513 186.0 278.019806 147.0 285.658813 143.0 303.197113 159.0 446.283386 172.0 465.212585 145.0 467.155396 356.0 467.192993 999.0 467.230194 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353577 PEPMASS=187.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 24.9942 Da; putative annotation: N/A; putative formula: C25H37N9O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091033:20210831_KAO_HILIC_T112M_20210330_8wk_RBG:scan:9048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353577 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353577 SCANS=32038 51.700298 56.0 56.573299 74.0 56.824402 58.0 59.0061 58.0 59.291599 61.0 60.410099 61.0 60.5732 61.0 61.632301 61.0 64.230598 63.0 65.013397 217.0 65.997398 76.0 66.008698 98.0 72.219299 60.0 75.281601 67.0 76.676903 57.0 82.726402 65.0 86.852798 76.0 87.408096 59.0 88.866501 58.0 91.029099 75.0 103.4282 61.0 105.044701 79.0 106.039703 85.0 107.023697 67.0 110.247398 60.0 110.608101 60.0 112.8992 58.0 118.039803 88.0 119.023804 120.0 120.055496 70.0 130.039795 63.0 130.134598 62.0 132.055496 141.0 132.469696 68.0 133.039597 192.0 134.034897 71.0 137.939301 145.0 142.039597 109.0 144.055603 114.0 145.039703 93.0 145.050705 154.0 146.034897 152.0 147.042694 118.0 160.050598 999.0 170.943604 63.0 178.949005 66.0 185.299194 59.0 187.025604 74.0 187.0616 664.0 187.097 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353578 PEPMASS=857.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactose (delta mass: 516.1697 Da; putative annotation: N/A; putative formula: C22H33N2O8PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353578 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353578 SCANS=32039 101.021103 72.0 101.022003 135.0 101.023003 192.0 101.024002 163.0 101.024902 97.0 113.022903 63.0 113.024002 56.0 143.031403 84.0 143.033096 138.0 143.034698 149.0 143.036301 98.0 161.0401 170.0 161.042007 340.0 161.0439 513.0 161.045898 492.0 161.047806 311.0 161.049805 142.0 163.057297 56.0 163.059296 83.0 163.061203 76.0 205.064407 74.0 205.0672 147.0 205.070007 219.0 205.072693 203.0 205.0755 128.0 205.078293 59.0 247.079895 53.0 247.083496 53.0 265.090393 73.0 265.094513 78.0 325.106598 52.0 325.112213 69.0 325.117798 66.0 341.102997 59.0 341.109009 67.0 341.11499 54.0 367.10849 74.0 367.115204 157.0 367.121887 241.0 367.12851 226.0 367.135193 139.0 367.141907 58.0 811.202698 113.0 811.224609 375.0 811.246521 700.0 811.268372 999.0 811.290405 872.0 811.312317 530.0 811.334229 214.0 811.356079 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353579 PEPMASS=211.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 59.0333 Da; putative annotation: N/A; putative formula: C2H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:992 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353579 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353579 SCANS=32040 58.0299 67.0 68.996902 59.0 80.970398 158.0 86.041 98.0 95.026299 103.0 96.011803 207.0 97.012199 104.0 113.074303 112.0 122.047203 195.0 124.023697 39.0 125.040703 158.0 142.063797 42.0 151.047104 584.0 152.054993 999.0 166.070404 340.0 168.085403 91.0 211.092896 461.0 211.120102 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353580 PEPMASS=259.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TAGATOSE (delta mass: 80.0253 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:2032 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353580 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353580 SCANS=32041 55.019199 75.0 57.034401 25.0 59.014099 259.0 69.034599 28.0 71.016403 85.0 71.0495 28.0 73.0298 202.0 81.0345 121.0 83.012299 31.0 85.029099 311.0 87.043999 315.0 93.041603 195.0 95.049599 99.0 97.025803 100.0 99.0439 101.0 109.027397 35.0 111.007698 249.0 113.0233 108.0 115.0429 36.0 123.045403 561.0 125.0233 999.0 143.033493 706.0 167.033295 588.0 167.083099 131.0 185.047394 229.0 241.072601 105.0 259.083588 434.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353581 PEPMASS=217.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 43.8937 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_100_2_neg:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353581 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353581 SCANS=32042 69.122704 28.0 71.139702 12.0 83.041199 56.0 87.101997 26.0 97.062897 21.0 98.4216 24.0 111.145599 69.0 125.210503 13.0 127.089104 54.0 128.338806 19.0 135.053604 23.0 137.057495 58.0 137.8396 23.0 143.022202 20.0 144.082199 10.0 145.537003 18.0 153.041397 16.0 154.1698 41.0 155.0979 71.0 156.119598 12.0 156.980301 116.0 158.105499 22.0 159.092499 45.0 170.115204 14.0 171.108307 27.0 171.841095 261.0 172.953201 999.0 174.017105 46.0 174.979599 266.0 181.017303 16.0 189.739304 30.0 194.651199 28.0 196.9646 11.0 198.1035 132.0 199.104797 172.0 199.983704 13.0 202.008896 24.0 203.127106 12.0 217.128098 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353582 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 216.1518 Da; putative annotation: N/A; putative formula: C15H20O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_079:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353582 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353582 SCANS=32043 57.033401 518.0 59.0126 999.0 71.012703 163.0 71.048798 251.0 72.991699 414.0 73.028198 385.0 83.048897 255.0 85.027901 221.0 87.007103 487.0 87.043404 198.0 96.958603 190.0 97.027496 186.0 97.0644 171.0 99.043198 241.0 101.022598 143.0 109.065102 143.0 111.0429 232.0 113.022797 221.0 113.059097 184.0 115.037498 123.0 121.064201 174.0 123.0793 233.0 125.022697 145.0 125.058701 214.0 127.037201 130.0 135.079895 164.0 137.095901 238.0 139.074997 164.0 149.097198 138.0 151.074005 121.0 161.095596 145.0 163.111801 117.0 167.068893 139.0 175.111404 116.0 179.105301 124.0 181.086395 117.0 189.127197 136.0 191.107101 150.0 191.142502 116.0 207.137299 126.0 215.139694 147.0 217.159195 165.0 233.149399 114.0 233.192795 127.0 241.159607 120.0 259.168396 252.0 277.169006 115.0 321.173798 218.0 365.173004 119.0 409.160706 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353583 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 94.0785 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E7:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353583 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353583 SCANS=32044 57.033798 90.0 58.416401 80.0 59.0131 688.0 61.0298 80.0 68.001701 82.0 71.013397 199.0 73.028999 96.0 78.927299 97.0 81.033997 103.0 82.5839 102.0 83.049698 177.0 85.029198 222.0 85.412804 88.0 87.008301 116.0 92.124901 92.0 96.606102 108.0 99.044899 113.0 101.0243 162.0 111.081902 161.0 129.056503 303.0 129.167892 97.0 137.025208 228.0 137.097702 143.0 141.510101 105.0 169.087601 245.0 181.087601 136.0 181.124405 142.0 225.1138 164.0 227.093796 145.0 243.125198 303.0 269.104309 111.0 269.143585 165.0 287.116394 309.0 287.151886 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353584 PEPMASS=246.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 34.9923 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T36_Final:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353584 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353584 SCANS=32045 59.013199 230.0 71.013397 85.0 73.028999 16.0 78.956497 11.0 78.958702 176.0 83.013397 16.0 87.008499 35.0 89.0242 198.0 94.980698 22.0 96.960098 76.0 96.969398 999.0 101.0243 427.0 102.027603 35.0 110.985199 19.0 113.0243 52.0 118.051102 22.0 118.998596 13.0 119.030502 11.0 119.035004 447.0 120.0383 37.0 131.035004 23.0 148.061493 149.0 149.045502 27.0 149.064606 11.0 209.066605 106.0 210.070404 18.0 211.071899 12.0 211.082108 111.0 245.014008 11.0 245.033401 85.0 245.043793 132.0 246.047806 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353585 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P10_NEG:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353585 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353585 SCANS=32046 57.033199 72.0 59.012501 414.0 71.012497 120.0 71.048897 43.0 71.146698 55.0 71.150703 27.0 73.028099 54.0 75.007202 49.0 77.602997 27.0 83.049004 320.0 85.028099 64.0 85.064499 83.0 87.0438 90.0 96.777298 36.0 97.064796 60.0 99.043999 41.0 101.023102 81.0 101.059303 47.0 108.043999 41.0 109.064598 44.0 115.038902 204.0 115.075104 89.0 115.086197 63.0 119.0494 39.0 125.059303 35.0 129.054398 63.0 131.033203 62.0 145.0495 44.0 145.085403 122.0 148.630997 32.0 150.054504 120.0 261.134186 685.0 279.107697 218.0 279.143311 999.0 279.433899 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353586 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 118.0416 Da; putative annotation: N/A; putative formula: C8H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353586 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353586 SCANS=32047 51.632599 36.0 53.3111 36.0 58.0047 42.0 59.0126 285.0 71.012497 141.0 76.275398 44.0 80.757797 41.0 85.028198 119.0 89.023102 162.0 92.460098 42.0 96.504303 39.0 101.023003 73.0 101.791901 51.0 104.7733 45.0 113.023102 114.0 134.036102 642.0 135.039703 77.0 137.023193 136.0 149.059799 264.0 151.141693 44.0 160.015594 534.0 161.020294 53.0 175.039001 999.0 176.046906 313.0 178.026001 82.0 191.055099 186.0 191.070694 425.0 193.049698 887.0 194.053207 117.0 195.715607 43.0 207.065201 107.0 215.032394 43.0 217.050201 54.0 218.768906 51.0 220.037796 75.0 235.061096 521.0 236.064896 66.0 245.083298 59.0 265.071808 185.0 266.073303 50.0 283.124115 47.0 289.070892 122.0 295.081787 424.0 302.032806 46.0 305.583893 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353587 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-DOPA methyl ester (delta mass: 133.026 Da; putative annotation: N/A; putative formula: H4N7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353587 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353587 SCANS=32048 59.013199 330.0 71.013298 59.0 72.9925 15.0 85.029198 29.0 87.008499 18.0 89.0242 42.0 93.034401 337.0 95.013496 12.0 101.024696 41.0 108.021698 81.0 109.029404 88.0 113.024597 17.0 119.034798 15.0 120.9963 55.0 121.029503 999.0 122.037399 24.0 123.008499 11.0 123.045197 81.0 124.016296 38.0 137.024506 47.0 149.025406 11.0 150.032394 59.0 151.040207 15.0 152.011703 19.0 163.040604 11.0 164.011398 39.0 165.019302 277.0 166.0271 97.0 167.034897 38.0 179.0354 15.0 181.050705 87.0 195.030396 15.0 271.097595 16.0 328.079803 19.0 343.103607 616.0 343.212006 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353588 PEPMASS=621.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 280.1466 Da; putative annotation: N/A; putative formula: C19H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096941_n:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353588 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353588 SCANS=32049 57.033001 476.0 57.6185 84.0 59.012501 412.0 61.486 85.0 63.803799 67.0 66.239403 81.0 71.012199 190.0 89.022903 191.0 93.802803 91.0 96.958504 101.0 98.1492 77.0 99.043701 191.0 101.022697 383.0 101.0811 91.0 111.080101 424.0 113.023201 150.0 119.033699 135.0 125.022797 137.0 155.070007 868.0 164.916702 150.0 173.675507 96.0 181.050095 116.0 250.475296 83.0 291.122314 106.0 297.149811 191.0 303.139099 90.0 315.160614 849.0 389.156097 107.0 459.203491 292.0 477.212891 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353589 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 232.1102 Da; putative annotation: N/A; putative formula: C14H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353589 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353589 SCANS=32050 57.0336 266.0 59.012798 562.0 69.033699 195.0 71.013 237.0 72.992203 551.0 73.028503 798.0 75.007797 338.0 83.012901 173.0 85.028603 229.0 87.007698 531.0 87.044296 175.0 97.028503 309.0 99.008003 238.0 99.044098 275.0 101.023201 195.0 107.0494 154.0 109.028702 231.0 111.008003 193.0 111.044296 221.0 113.023499 324.0 113.0597 226.0 121.064697 237.0 123.044403 204.0 125.023499 249.0 125.059799 155.0 127.039703 182.0 137.059799 275.0 147.080597 190.0 151.039597 210.0 151.076004 242.0 153.054993 206.0 163.075607 197.0 165.055695 230.0 175.075897 202.0 177.091599 170.0 179.071198 210.0 187.075806 197.0 191.070801 169.0 191.107193 174.0 201.0923 165.0 205.087097 165.0 225.863403 177.0 229.123199 156.0 231.1026 192.0 243.103104 170.0 257.117798 193.0 273.113007 198.0 287.128815 180.0 317.139313 162.0 469.171295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353590 PEPMASS=551.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 358.1788 Da; putative annotation: N/A; putative formula: C22H30S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_18:scan:3629 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353590 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353590 SCANS=32051 55.017899 230.0 57.033501 171.0 59.012798 243.0 71.012802 124.0 72.992104 137.0 73.028503 999.0 75.007698 233.0 78.957901 185.0 79.956398 389.0 80.964203 712.0 81.0336 191.0 83.049103 126.0 85.028397 143.0 87.0075 139.0 87.0439 211.0 94.979797 107.0 97.028198 191.0 99.007698 133.0 99.044197 176.0 101.023102 193.0 107.049599 124.0 109.028397 134.0 109.064796 196.0 111.007797 141.0 111.044296 172.0 113.023598 162.0 115.920197 132.0 116.927597 102.0 123.044197 139.0 125.023102 138.0 125.059898 131.0 135.080399 123.0 137.059692 144.0 139.039703 126.0 139.075195 117.0 149.060303 130.0 151.039993 98.0 151.0755 130.0 153.055405 110.0 165.091202 94.0 177.091904 110.0 203.107895 92.0 217.0867 108.0 219.431503 120.0 219.457001 309.0 303.156189 124.0 357.169586 104.0 399.180115 121.0 507.224487 130.0 551.195618 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353591 PEPMASS=531.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 338.2811 Da; putative annotation: N/A; putative formula: C21H38O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T43_Pre:scan:13471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353591 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353591 SCANS=32052 57.570599 69.0 59.0131 192.0 61.055 72.0 62.581699 78.0 66.203499 74.0 69.070801 75.0 70.852501 83.0 71.013298 216.0 71.518997 82.0 72.202698 78.0 72.9925 101.0 75.008202 162.0 85.029099 236.0 87.008102 82.0 87.497597 87.0 94.029602 129.0 99.008598 126.0 105.612801 104.0 113.024597 557.0 148.621201 99.0 152.995804 557.0 156.319397 87.0 175.024704 92.0 194.160995 81.0 212.764099 97.0 255.233307 151.0 267.072693 141.0 281.248413 999.0 282.251587 123.0 292.26001 89.0 300.869812 84.0 413.203186 92.0 521.09552 99.0 531.318115 324.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353592 PEPMASS=597.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 136.0386 Da; putative annotation: N/A; putative formula: C5H4N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353592 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353592 SCANS=32053 52.4282 106.0 55.051102 109.0 59.012901 359.0 69.2089 110.0 71.013298 165.0 72.992203 350.0 73.028603 377.0 75.008102 293.0 80.636597 117.0 81.033699 168.0 83.013 150.0 85.028503 187.0 87.007896 215.0 97.028702 155.0 99.008003 191.0 99.044098 112.0 101.023697 156.0 103.412003 109.0 109.028 128.0 111.0439 117.0 113.023499 178.0 115.039902 112.0 116.9282 162.0 121.065598 140.0 123.043602 141.0 127.038902 163.0 137.059601 107.0 139.039093 132.0 139.076096 135.0 147.748901 122.0 151.076599 168.0 153.054993 147.0 155.953705 116.0 160.8414 240.0 163.075699 139.0 165.056107 138.0 215.072403 121.0 217.087708 111.0 219.091095 999.0 233.081497 118.0 303.146698 142.0 380.425995 107.0 426.397888 127.0 443.180511 142.0 597.23822 239.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353593 PEPMASS=593.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 224.121 Da; putative annotation: N/A; putative formula: C9H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_10:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353593 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353593 SCANS=32054 55.018002 101.0 57.033699 106.0 59.012798 210.0 68.997299 99.0 71.012901 135.0 72.992302 163.0 73.028503 665.0 75.007797 122.0 78.918198 90.0 78.958099 183.0 79.956398 458.0 80.964203 999.0 81.033798 144.0 83.049599 109.0 85.028503 192.0 87.007698 175.0 95.049202 106.0 97.028503 212.0 98.000198 112.0 99.007896 192.0 99.044403 175.0 101.023499 163.0 107.049103 127.0 109.028503 172.0 111.008003 111.0 111.043999 129.0 113.023499 176.0 113.059601 114.0 115.039398 99.0 115.919899 108.0 116.927803 230.0 121.065201 132.0 123.044403 172.0 125.023598 190.0 127.039597 105.0 129.018005 92.0 139.0392 118.0 149.060501 109.0 151.076508 131.0 153.055298 140.0 161.060898 112.0 162.839096 125.0 163.075897 94.0 175.076096 95.0 177.055801 110.0 179.071198 105.0 225.764801 102.0 241.121506 99.0 561.18988 131.0 593.201416 502.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353594 PEPMASS=280.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromotryptamine (delta mass: 43.9916 Da; putative annotation: N/A; putative formula: HN2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:8630 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353594 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353594 SCANS=32055 61.9883 12.0 74.024498 127.0 78.918602 999.0 78.924202 20.0 96.960197 18.0 100.933502 17.0 104.928902 16.0 142.791199 11.0 193.9617 589.0 207.9776 16.0 219.9776 232.0 237.004593 62.0 263.968597 15.0 280.620514 11.0 280.994812 135.0 281.216614 20.0 281.250214 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353595 PEPMASS=189.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082331:A12_swab_blank_pencil_Peach1:scan:145 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353595 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353595 SCANS=32056 57.0341 80.0 59.013302 175.0 68.994904 16.0 69.034103 43.0 70.993202 15.0 71.013199 671.0 71.0495 100.0 72.992699 90.0 73.028702 127.0 75.008499 112.0 81.034401 18.0 83.013496 18.0 83.0495 308.0 85.028999 110.0 87.0084 316.0 87.044502 106.0 89.0243 279.0 92.995796 49.0 97.029404 57.0 97.065697 18.0 99.0084 18.0 99.045303 94.0 100.953102 52.0 101.024399 55.0 101.060997 22.0 104.996101 19.0 109.0662 59.0 111.044998 23.0 113.024597 55.0 115.040001 59.0 115.076302 24.0 116.899696 16.0 117.047302 21.0 118.9953 92.0 120.990196 67.0 125.061501 103.0 127.040001 24.0 127.076599 24.0 128.997696 16.0 144.959305 12.0 145.009003 12.0 145.0504 45.0 148.984497 21.0 153.055801 13.0 159.066299 96.0 168.991898 16.0 171.067398 118.0 188.998993 139.0 189.041397 117.0 189.077499 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353596 PEPMASS=735.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 572.2331 Da; putative annotation: N/A; putative formula: C24H36N4O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_1:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353596 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353596 SCANS=32057 55.017899 51.0 59.012798 834.0 71.012802 269.0 72.992104 45.0 73.028503 271.0 83.012802 349.0 85.028503 999.0 85.999802 38.0 87.007896 49.0 89.023499 75.0 95.012901 38.0 97.028397 62.0 99.007797 76.0 99.044098 59.0 101.023399 140.0 103.0392 72.0 109.028603 130.0 113.023399 54.0 115.0392 179.0 117.055199 33.0 123.007896 62.0 125.023697 90.0 127.0392 101.0 131.034103 68.0 133.049896 98.0 139.002899 100.0 140.0112 37.0 141.019394 33.0 141.054993 163.0 145.050003 41.0 155.034302 73.0 157.049896 75.0 167.034302 41.0 173.044998 54.0 175.060806 122.0 185.045105 56.0 193.071396 36.0 217.071594 88.0 235.082504 78.0 259.082214 43.0 261.098206 261.0 300.085693 74.0 335.134888 92.0 395.155396 46.0 476.153595 55.0 477.162292 85.0 511.203888 764.0 512.206726 100.0 521.187805 32.0 571.225281 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353597 PEPMASS=458.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Phosphogluconic acid (delta mass: 183.0926 Da; putative annotation: N/A; putative formula: C8H14N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353597 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353597 SCANS=32058 78.958603 207.0 79.955002 62.0 96.007896 37.0 96.959999 908.0 102.055901 76.0 111.019203 474.0 116.071999 41.0 128.033798 279.0 129.038803 57.0 133.014893 29.0 134.047394 102.0 141.069199 30.0 145.101898 61.0 150.042404 85.0 151.087006 62.0 152.070801 77.0 158.925095 380.0 167.0896 65.0 174.979294 150.0 182.093506 51.0 184.073196 51.0 184.145096 34.0 186.123901 51.0 196.063797 53.0 199.077393 89.0 201.121796 125.0 201.1362 36.0 211.003204 237.0 213.090103 119.0 226.128006 76.0 227.106003 114.0 231.073105 38.0 231.097595 57.0 258.185791 81.0 272.960693 228.0 305.018402 88.0 323.03241 68.0 325.10611 226.0 342.131012 581.0 343.114288 128.0 360.097687 48.0 360.142914 999.0 384.976593 111.0 414.19281 204.0 458.070801 27.0 458.106812 27.0 458.161285 363.0 458.191101 229.0 458.213409 161.0 458.263 479.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353598 PEPMASS=974.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 781.4336 Da; putative annotation: N/A; putative formula: C43H63N3O8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6443 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353598 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353598 SCANS=32059 71.012802 293.0 72.992104 312.0 73.602699 63.0 75.007797 65.0 76.905899 74.0 80.299698 64.0 83.7882 70.0 85.028603 264.0 103.0756 88.0 112.984703 130.0 113.023598 423.0 132.393204 98.0 133.013504 293.0 134.068497 64.0 144.922897 78.0 153.016205 66.0 154.995499 999.0 163.775406 63.0 164.476395 64.0 168.612 65.0 183.546402 64.0 193.035095 102.0 209.324203 227.0 215.017105 144.0 225.007294 78.0 536.113586 67.0 702.517822 476.0 703.51947 114.0 724.502075 616.0 725.503723 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353599 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 57.0293 Da; putative annotation: N/A; putative formula: CH3N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353599 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353599 SCANS=32060 52.5103 23.0 55.017502 105.0 56.020901 57.0 57.033199 251.0 58.036598 143.0 59.012402 164.0 60.015999 52.0 63.961102 68.0 71.012398 99.0 72.0159 54.0 72.991798 35.0 75.007401 999.0 76.010803 324.0 78.984497 388.0 79.956001 43.0 83.012398 57.0 84.015602 38.0 85.028099 624.0 86.031403 589.0 87.007599 53.0 88.010803 44.0 92.7295 29.0 95.012703 35.0 96.0159 116.0 99.007202 30.0 100.010597 36.0 113.023102 156.0 114.026497 225.0 118.021301 32.0 130.022095 30.0 132.0009 27.0 146.615005 30.0 160.068604 67.0 162.047897 69.0 204.059204 75.0 206.470093 32.0 217.114899 26.0 222.044296 94.0 222.069397 805.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353600 PEPMASS=389.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 194.0947 Da; putative annotation: N/A; putative formula: C11H14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353600 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353600 SCANS=32061 57.033798 171.0 59.012901 490.0 69.0336 132.0 71.012802 234.0 71.049599 90.0 72.992203 417.0 73.028603 312.0 75.007797 356.0 81.0336 103.0 83.012604 98.0 83.0494 227.0 85.028503 602.0 87.007599 324.0 87.044098 126.0 89.0233 109.0 95.0495 101.0 97.028397 156.0 97.065102 113.0 99.007599 116.0 99.044296 375.0 101.023201 177.0 107.049698 118.0 109.0653 102.0 111.043999 648.0 113.023598 357.0 115.039299 159.0 117.018898 90.0 121.066002 91.0 123.0448 136.0 125.023499 149.0 125.059998 193.0 127.039398 118.0 131.034302 90.0 137.060394 157.0 139.039505 210.0 139.075897 96.0 141.054703 115.0 151.076004 125.0 153.054596 92.0 167.070404 103.0 179.070496 141.0 187.097504 120.0 193.087204 151.0 219.589493 432.0 259.107513 102.0 345.145508 147.0 353.127686 260.0 371.130096 125.0 389.136414 999.0 389.18689 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353601 PEPMASS=847.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 506.2827 Da; putative annotation: N/A; putative formula: C27H44N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G6_RG6_01_8294:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353601 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353601 SCANS=32062 85.031303 131.0 89.025597 223.0 101.023201 266.0 113.026199 259.0 125.020401 133.0 129.016098 93.0 137.020096 78.0 141.018097 110.0 143.032303 146.0 143.049606 150.0 149.036606 94.0 152.382797 98.0 162.060898 94.0 179.052994 288.0 181.043304 84.0 203.0578 138.0 219.060593 89.0 221.071304 236.0 224.995407 59.0 231.031296 109.0 233.0681 114.0 245.067993 92.0 261.084595 79.0 263.076294 144.0 285.041504 91.0 308.106689 40.0 318.27121 95.0 323.106415 120.0 333.747101 55.0 341.980011 72.0 368.652893 61.0 396.056305 41.0 417.115295 98.0 428.878906 99.0 493.799896 58.0 507.359497 42.0 543.134277 114.0 547.148987 83.0 634.885193 105.0 639.335815 322.0 639.397888 38.0 645.285095 47.0 656.352783 35.0 801.396729 999.0 802.391907 387.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353602 PEPMASS=1110.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 931.8561 Da; putative annotation: N/A; putative formula: C59H113NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:10445 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353602 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353602 SCANS=32063 83.012802 309.0 85.052597 76.0 89.023598 370.0 101.023499 464.0 111.232101 73.0 113.023598 611.0 119.033798 94.0 137.236893 80.0 143.034103 120.0 161.044006 115.0 246.274902 75.0 248.4263 80.0 255.232803 999.0 256.234985 180.0 269.248291 209.0 281.248108 161.0 281.479309 81.0 282.25061 89.0 283.264099 324.0 305.023193 163.0 305.063293 151.0 317.048401 91.0 337.342407 93.0 343.252808 79.0 356.772095 96.0 383.35321 336.0 408.384094 133.0 445.398285 79.0 567.383423 85.0 618.583984 108.0 646.610718 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353603 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 268.1105 Da; putative annotation: N/A; putative formula: C9H22N2O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_046:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353603 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353603 SCANS=32064 57.033401 581.0 59.012699 999.0 69.0336 159.0 71.012497 161.0 71.049202 143.0 72.991699 403.0 73.028198 404.0 74.509697 92.0 75.007004 140.0 81.034103 98.0 83.049004 238.0 85.029099 232.0 85.417702 101.0 87.007004 453.0 87.044098 221.0 95.048897 114.0 96.958603 138.0 97.028503 136.0 97.064903 253.0 99.043999 206.0 100.931999 162.0 109.064201 222.0 111.043503 253.0 111.0802 134.0 113.0233 235.0 113.0597 134.0 115.038696 135.0 116.926903 503.0 121.063904 126.0 123.044403 128.0 123.0811 165.0 125.023903 118.0 125.059097 275.0 125.096001 101.0 126.903198 186.0 135.080002 173.0 136.782104 97.0 153.092804 123.0 163.071106 103.0 165.089798 140.0 177.091003 165.0 187.111404 128.0 191.106003 116.0 317.210297 176.0 361.207306 106.0 405.191589 139.0 449.190613 118.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353604 PEPMASS=449.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kipukasin I (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8221:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353604 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353604 SCANS=32065 103.836098 30.0 111.021301 150.0 118.7817 21.0 122.041801 70.0 125.973198 13.0 137.060699 181.0 138.058594 19.0 152.036301 18.0 163.038696 21.0 181.050003 999.0 295.075195 18.0 346.109985 11.0 389.106689 22.0 407.115906 107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353605 PEPMASS=843.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 650.3448 Da; putative annotation: N/A; putative formula: C30H54N2O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353605 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353605 SCANS=32066 59.013599 40.0 71.013901 82.0 72.993202 93.0 73.029503 12.0 73.829803 29.0 75.008797 36.0 85.029602 64.0 87.008797 28.0 89.024498 26.0 99.009003 37.0 101.024597 23.0 103.003799 19.0 112.016701 12.0 113.024498 142.0 115.003998 10.0 131.035294 21.0 133.014404 49.0 153.017303 32.0 154.996506 131.0 166.996094 12.0 175.025604 28.0 193.035599 167.0 197.007904 13.0 215.017395 81.0 257.02829 41.0 285.024811 28.0 289.018402 27.0 299.039398 59.0 351.058289 77.0 373.040009 91.0 709.35553 10.0 781.380188 22.0 843.379883 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353606 PEPMASS=305.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 161.09 Da; putative annotation: N/A; putative formula: C4H11N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353606 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353606 SCANS=32067 52.967201 12.0 58.360901 12.0 59.0131 16.0 67.709 16.0 68.963799 13.0 70.006699 13.0 71.013298 22.0 73.029099 71.0 74.0242 20.0 84.045197 63.0 87.924797 18.0 88.0401 36.0 92.042 28.0 98.024803 19.0 98.061203 17.0 99.925797 17.0 100.0401 17.0 103.917702 62.0 116.051201 30.0 116.0597 999.0 116.068298 18.0 117.063103 25.0 118.951599 17.0 126.0411 57.0 127.035896 178.0 129.051605 23.0 129.087708 29.0 142.037903 16.0 144.053299 20.0 146.947601 38.0 169.123505 15.0 173.082504 34.0 189.949097 55.0 227.0979 127.0 243.133301 19.0 245.111893 60.0 303.541504 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353607 PEPMASS=1121.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 456.1526 Da; putative annotation: N/A; putative formula: C25H29O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353607 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353607 SCANS=32068 161.047806 32.0 179.052704 34.0 311.095398 20.0 473.153809 55.0 515.159729 38.0 575.189575 57.0 635.207703 197.0 677.200989 124.0 677.243225 36.0 707.223389 74.0 719.235718 142.0 737.244385 121.0 779.248718 39.0 797.246216 130.0 797.273682 99.0 797.294922 24.0 839.269287 113.0 881.278015 133.0 899.262024 25.0 899.293213 67.0 899.330017 17.0 941.282227 17.0 941.294983 43.0 959.312683 277.0 1001.297119 44.0 1001.322021 40.0 1001.355713 71.0 1019.31427 27.0 1043.338623 171.0 1055.345093 73.0 1061.337646 177.0 1077.470215 27.0 1085.332153 92.0 1102.050049 28.0 1103.307983 28.0 1105.716309 37.0 1121.10022 19.0 1121.1604 98.0 1121.369507 999.0 1121.418945 323.0 1121.462402 84.0 1121.497681 220.0 1121.544434 19.0 1121.572388 28.0 1121.612793 75.0 1121.674194 47.0 1121.72876 112.0 1121.799805 126.0 1121.86084 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353608 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of isomaltulose (delta mass: 48.0153 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353608 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353608 SCANS=32069 59.012501 402.0 70.936203 101.0 71.012497 362.0 73.028 57.0 79.955902 70.0 85.028099 96.0 89.023201 99.0 101.023102 194.0 109.028297 77.0 109.064201 61.0 111.007401 54.0 113.022697 73.0 119.034203 56.0 121.027603 79.0 124.015297 81.0 125.023003 122.0 134.035706 175.0 137.022507 74.0 140.009598 97.0 146.035599 59.0 147.043503 130.0 149.022705 139.0 149.059692 61.0 150.030594 293.0 151.074997 111.0 161.0233 91.0 161.044296 84.0 161.058197 61.0 165.054306 227.0 172.0513 128.0 177.018402 52.0 178.026901 89.0 187.075195 103.0 191.070801 63.0 193.049301 285.0 195.065598 85.0 205.085403 78.0 209.044296 68.0 243.067505 55.0 285.077515 94.0 314.080597 58.0 329.101013 112.0 341.102905 72.0 359.112915 372.0 359.150696 136.0 371.150604 261.0 374.099213 146.0 389.124908 999.0 389.172485 84.0 389.213104 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353609 PEPMASS=372.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 207.137 Da; putative annotation: N/A; putative formula: C11H17N3O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG28-2_neg:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353609 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353609 SCANS=32070 88.038696 35.0 96.957901 46.0 110.025002 40.0 111.023598 40.0 114.055496 91.0 116.070801 76.0 119.048302 103.0 122.023399 42.0 129.100098 134.0 134.061798 44.0 149.060501 23.0 153.066406 52.0 154.082001 59.0 155.080093 129.0 157.131302 47.0 158.053497 36.0 166.083496 61.0 171.080704 111.0 172.111206 333.0 173.090393 37.0 173.103394 37.0 180.063995 171.0 184.107605 38.0 187.052704 26.0 193.101807 124.0 196.061096 26.0 209.044495 41.0 209.128204 109.0 211.067596 41.0 224.139297 106.0 230.110794 86.0 238.132599 204.0 240.065094 117.0 240.164597 29.0 256.082794 30.0 282.141998 48.0 284.164215 64.0 292.164886 266.0 298.130188 24.0 310.136108 382.0 328.113098 51.0 328.146698 77.0 336.121094 35.0 336.153992 999.0 340.082611 52.0 354.126007 53.0 354.165802 124.0 372.050507 127.0 372.170197 309.0 372.19751 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353610 PEPMASS=686.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of STACHYOSE (delta mass: 20.999 Da; putative annotation: N/A; putative formula: C2H-1NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353610 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353610 SCANS=32071 59.0149 25.0 89.026299 35.0 113.023903 74.0 119.035301 142.0 141.014694 33.0 143.032898 67.0 161.044098 142.0 179.059494 205.0 221.068497 214.0 245.066803 44.0 251.071106 15.0 332.101288 76.0 341.108704 137.0 383.116791 755.0 404.118896 56.0 407.115601 38.0 413.13031 189.0 434.136414 145.0 434.155396 19.0 485.158203 225.0 494.151489 83.0 515.160095 454.0 515.6604 243.0 529.849426 21.0 545.1745 760.0 546.175293 109.0 566.175415 232.0 575.192505 178.0 596.191223 999.0 596.68927 114.0 624.719971 23.0 642.747986 24.0 647.202271 118.0 647.705688 71.0 656.198303 48.0 665.196594 48.0 665.23822 72.0 686.32019 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353611 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 226.1364 Da; putative annotation: N/A; putative formula: C9H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353611 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353611 SCANS=32072 57.034 458.0 59.013302 999.0 69.034302 144.0 71.013397 148.0 71.049698 225.0 72.992599 297.0 73.028999 501.0 78.918602 116.0 80.964798 221.0 83.049797 217.0 85.029198 198.0 87.0084 253.0 87.044899 180.0 95.049896 198.0 96.959702 409.0 97.028999 220.0 97.065697 190.0 99.044998 124.0 107.050102 134.0 109.0653 245.0 111.044403 307.0 113.023804 188.0 115.039803 122.0 121.065498 137.0 123.0811 151.0 125.060402 165.0 126.904503 307.0 133.065903 121.0 135.0811 159.0 137.060104 183.0 137.097198 133.0 139.075897 112.0 149.096603 125.0 151.075897 142.0 153.054596 125.0 163.112305 114.0 165.091797 135.0 173.0961 121.0 189.129105 121.0 201.1297 136.0 215.144699 110.0 243.138901 183.0 269.155792 184.0 269.189606 146.0 287.16571 185.0 287.200897 227.0 331.154114 145.0 331.19281 194.0 375.183289 152.0 419.170685 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353612 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose (delta mass: 134.0367 Da; putative annotation: 4-ACETOXYPHENOL; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:3402 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353612 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353612 SCANS=32073 59.0131 482.0 68.997597 11.0 71.013298 86.0 73.0289 21.0 83.013298 12.0 85.029099 142.0 87.0084 14.0 89.0243 20.0 93.034401 11.0 95.013702 77.0 97.029503 11.0 99.008698 16.0 101.024399 38.0 107.050102 41.0 108.021599 999.0 109.029404 107.0 113.024498 40.0 121.029404 34.0 123.008698 60.0 123.045097 10.0 133.029602 11.0 135.045197 213.0 143.035004 11.0 145.050507 27.0 151.039902 51.0 152.011795 11.0 153.019104 23.0 159.029007 12.0 161.045502 134.0 163.039703 24.0 167.0345 21.0 181.071899 11.0 203.055603 19.0 253.071396 581.0 253.092804 50.0 271.082001 23.0 313.056793 12.0 313.092987 17.0 313.167114 144.0 313.2388 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353613 PEPMASS=369.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3D_neg:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353613 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353613 SCANS=32074 58.028702 37.0 93.033401 60.0 112.984703 25.0 117.0336 49.0 119.049301 621.0 120.052399 50.0 121.028801 44.0 132.057205 100.0 133.063995 45.0 134.036301 93.0 145.028702 981.0 146.031906 118.0 147.044296 149.0 163.039307 999.0 164.042297 113.0 165.054993 100.0 168.989304 27.0 173.060196 27.0 216.988495 51.0 218.269806 29.0 218.295303 69.0 238.062393 26.0 264.989899 32.0 266.985687 56.0 267.103088 219.0 268.104309 39.0 269.190796 60.0 281.080994 47.0 282.085114 26.0 282.979187 25.0 288.990906 23.0 290.984711 68.0 298.047913 30.0 301.180298 72.0 302.182892 24.0 304.983002 41.0 311.091614 51.0 313.071411 60.0 313.181305 69.0 325.179688 32.0 327.19519 31.0 328.983002 170.0 341.066315 100.0 348.987488 58.0 351.154999 39.0 356.090302 64.0 368.981506 74.0 369.078796 69.0 369.169006 50.0 369.218506 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353614 PEPMASS=573.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T9_Pre:scan:11288 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353614 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353614 SCANS=32075 53.479 82.0 54.264599 73.0 57.0065 78.0 58.4706 84.0 59.013302 81.0 59.986599 75.0 59.9883 77.0 60.3494 92.0 63.7728 76.0 65.145897 76.0 72.039803 92.0 83.050003 299.0 84.892502 95.0 85.029297 101.0 89.024101 98.0 109.029297 176.0 110.9823 93.0 111.008904 139.0 111.120499 102.0 112.973198 86.0 113.024597 110.0 113.061203 183.0 119.263603 84.0 121.029701 362.0 135.044998 999.0 136.048599 123.0 148.052994 118.0 153.248306 104.0 161.061295 384.0 165.194305 89.0 169.014603 178.0 177.750504 104.0 189.055801 689.0 190.063797 256.0 190.763794 97.0 203.071198 241.0 205.087402 381.0 210.0793 113.0 228.006393 108.0 311.129089 128.0 313.843597 106.0 325.10849 214.0 326.115601 727.0 327.122986 705.0 328.128296 120.0 389.487305 110.0 423.180511 119.0 432.967285 120.0 454.697388 107.0 534.971313 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353615 PEPMASS=1729.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 1388.7898 Da; putative annotation: N/A; putative formula: C77H104N12O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E12_GE12_01_8435:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353615 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353615 SCANS=32076 71.014198 16.0 73.028702 17.0 85.027496 13.0 87.009399 13.0 89.027702 16.0 99.007004 30.0 101.022903 203.0 111.046501 19.0 112.984596 11.0 113.0224 201.0 114.026901 15.0 119.0336 87.0 125.020103 49.0 131.029602 16.0 141.016495 31.0 143.032806 59.0 145.045502 24.0 149.0439 29.0 159.029602 42.0 161.043503 317.0 162.046799 17.0 179.054092 109.0 221.065399 69.0 233.066696 11.0 245.066696 12.0 263.077209 82.0 264.078186 14.0 323.096497 111.0 373.240997 12.0 396.966614 14.0 517.315186 86.0 677.353882 23.0 679.372375 141.0 680.362122 16.0 681.380981 10.0 839.40509 122.0 840.421082 50.0 841.423706 999.0 842.42572 324.0 843.436829 56.0 844.414612 11.0 885.418396 17.0 886.417725 13.0 887.429382 294.0 888.435974 106.0 889.44043 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353616 PEPMASS=344.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Lys (delta mass: 71.0376 Da; putative annotation: N/A; putative formula: C3H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:8861 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353616 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353616 SCANS=32077 58.0289 57.0 58.029099 114.0 58.029301 174.0 58.029499 171.0 58.029701 108.0 73.039902 80.0 73.040199 131.0 73.040497 151.0 73.040802 107.0 73.0411 57.0 87.055298 53.0 87.055702 128.0 87.056099 208.0 87.056396 228.0 87.056801 155.0 87.057198 80.0 88.040001 51.0 88.040398 88.0 88.040802 54.0 97.0401 81.0 97.040604 112.0 97.041 89.0 97.041496 50.0 127.049698 72.0 127.0504 149.0 127.051102 229.0 127.051804 219.0 127.052399 135.0 127.053101 56.0 145.095306 78.0 145.0961 283.0 145.096893 611.0 145.097794 963.0 145.098602 999.0 145.099396 656.0 145.100296 325.0 145.101105 92.0 158.128204 70.0 158.129105 122.0 158.130096 147.0 158.130997 103.0 158.131897 52.0 198.085907 99.0 198.087204 170.0 198.088593 208.0 198.089905 154.0 198.091202 86.0 229.166306 55.0 229.167999 57.0 344.194214 53.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353617 PEPMASS=543.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 186.0692 Da; putative annotation: N/A; putative formula: C5H10N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_1:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353617 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353617 SCANS=32078 57.033699 191.0 59.012901 211.0 71.012703 171.0 72.992104 438.0 73.028503 500.0 75.007698 221.0 79.956398 676.0 80.964302 999.0 81.033699 122.0 83.012398 184.0 85.028503 157.0 87.007797 346.0 87.044098 158.0 97.028397 234.0 99.008003 194.0 101.023399 207.0 103.002701 114.0 107.049004 201.0 109.028397 159.0 111.007797 180.0 111.043999 173.0 113.023804 222.0 113.059601 165.0 115.9198 163.0 116.927597 200.0 123.044098 190.0 125.023399 209.0 125.059898 170.0 127.039101 133.0 129.018204 179.0 135.043701 121.0 137.023193 124.0 139.0392 180.0 149.059494 138.0 151.039001 153.0 153.054306 118.0 163.076202 131.0 165.055298 121.0 167.070496 118.0 179.070297 148.0 191.071503 188.0 195.064606 123.0 203.071899 124.0 205.087006 123.0 207.067307 124.0 219.252808 727.0 271.130188 113.0 303.137512 123.0 511.13559 153.0 543.169678 990.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353618 PEPMASS=665.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 162.0567 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:6725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353618 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353618 SCANS=32079 89.014099 16.0 89.503998 14.0 101.024002 16.0 119.030899 16.0 141.014206 16.0 152.039597 14.0 161.043396 16.0 179.050507 66.0 181.821793 14.0 187.351395 14.0 203.046799 14.0 221.058594 14.0 233.058701 16.0 250.334396 14.0 251.075394 16.0 270.095306 14.0 281.093109 33.0 293.190491 14.0 295.720306 14.0 319.190887 14.0 323.087097 33.0 336.903412 14.0 340.433807 14.0 341.103088 93.0 383.115906 190.0 386.161591 14.0 413.138306 33.0 425.118805 33.0 443.147308 112.0 461.855194 14.0 462.846405 14.0 463.968811 14.0 466.733795 14.0 467.131592 16.0 480.881989 14.0 485.153809 102.0 503.151306 33.0 544.915527 16.0 545.187927 16.0 564.86438 14.0 569.832092 14.0 587.029602 14.0 589.279114 14.0 602.097412 14.0 605.080627 14.0 618.652283 14.0 629.299988 14.0 647.165771 14.0 663.16272 16.0 665.219971 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353619 PEPMASS=403.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 242.0423 Da; putative annotation: N/A; putative formula: C10H10O7)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T14_Pre:scan:6411 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353619 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353619 SCANS=32080 53.822399 73.0 56.026199 73.0 59.0131 192.0 71.013298 156.0 77.908699 100.0 78.061897 80.0 88.677696 96.0 89.024101 199.0 91.912498 141.0 91.915001 202.0 106.976303 88.0 109.499603 91.0 110.443604 97.0 113.024498 174.0 137.024399 118.0 165.019196 395.0 168.295898 96.0 169.013901 300.0 194.822098 106.0 196.983505 105.0 197.0457 319.0 208.0009 175.0 209.008896 350.0 218.922302 100.0 227.1642 99.0 241.034805 161.0 251.020004 394.0 261.003204 122.0 282.629089 103.0 282.918488 92.0 283.045898 191.0 287.061188 102.0 301.000305 141.0 309.4245 107.0 311.040894 211.0 337.550903 94.0 343.066986 999.0 344.070007 182.0 383.692108 104.0 387.526886 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353620 PEPMASS=296.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-(2-Naphthyl)-1H-indole (delta mass: 53.9992 Da; putative annotation: N/A; putative formula: H-2N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_5:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353620 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353620 SCANS=32081 59.012402 123.0 71.012299 65.0 74.023201 30.0 78.957802 24.0 89.022797 125.0 96.967903 13.0 101.022697 40.0 113.022598 32.0 116.033699 83.0 116.07 999.0 117.073402 16.0 119.033096 49.0 124.0056 61.0 128.033798 11.0 133.012604 36.0 168.026596 12.0 179.054092 34.0 183.867096 14.0 199.035599 27.0 218.059204 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353621 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 232.1 Da; putative annotation: N/A; putative formula: C16H12N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087957:N1:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353621 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353621 SCANS=32082 61.987 286.0 71.012604 999.0 72.991898 188.0 73.028198 300.0 78.957901 87.0 85.028297 649.0 87.0075 254.0 87.924004 95.0 89.023201 426.0 99.007599 175.0 100.903503 86.0 101.023201 827.0 103.919197 752.0 104.926903 579.0 108.020302 171.0 109.028198 225.0 113.023499 430.0 115.919296 694.0 116.927101 232.0 119.049103 100.0 121.028503 90.0 129.017899 104.0 129.054703 169.0 145.028595 736.0 152.010605 777.0 152.082901 85.0 153.018799 359.0 153.090805 192.0 156.957993 246.0 158.937103 93.0 161.044601 211.0 163.038803 475.0 165.039902 419.0 172.924606 84.0 186.969193 336.0 187.075302 88.0 193.049896 239.0 203.106598 92.0 205.123093 328.0 206.974792 172.0 216.979996 258.0 219.138702 97.0 230.930496 171.0 231.102707 95.0 232.975098 450.0 250.964203 99.0 268.03891 88.0 268.850098 220.0 282.053314 382.0 379.01239 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353622 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 64.0676 Da; putative annotation: N/A; putative formula: C6H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_H10:scan:176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353622 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353622 SCANS=32083 57.033798 211.0 59.013199 720.0 61.028702 107.0 63.4464 93.0 69.033699 97.0 71.013298 208.0 71.049797 123.0 73.0289 160.0 78.238297 84.0 81.070602 130.0 83.050301 191.0 85.028999 134.0 87.008499 184.0 87.0448 186.0 92.372002 97.0 97.029297 248.0 97.065598 142.0 99.045097 147.0 99.865303 95.0 115.101799 121.0 125.060898 145.0 127.040298 201.0 143.071396 161.0 151.076004 135.0 151.113205 219.0 153.093002 162.0 155.071304 157.0 161.088303 125.0 174.914993 95.0 195.1035 199.0 197.082108 129.0 213.114105 392.0 239.093506 261.0 257.103607 999.0 257.138702 212.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353623 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 294.1109 Da; putative annotation: N/A; putative formula: C8H18N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_8:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353623 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353623 SCANS=32084 57.0336 285.0 59.013 387.0 71.013199 148.0 72.992203 416.0 73.028603 524.0 75.0075 128.0 78.958099 274.0 79.956299 339.0 80.581902 123.0 80.964401 644.0 83.012604 142.0 85.028397 219.0 87.007896 358.0 87.044502 124.0 95.049698 145.0 97.028397 133.0 99.007698 222.0 99.044197 179.0 100.040001 128.0 101.023598 221.0 107.049004 137.0 111.044197 228.0 113.023399 225.0 116.927498 139.0 121.065102 124.0 123.044197 261.0 124.039398 175.0 125.023804 153.0 129.018707 194.0 135.043701 159.0 137.060196 185.0 139.039307 247.0 149.059494 149.0 151.076294 165.0 153.054993 162.0 161.061401 148.0 163.075699 228.0 173.060501 162.0 177.053894 170.0 177.092606 140.0 190.809799 138.0 191.070007 156.0 193.086105 166.0 225.652496 222.0 225.675003 196.0 245.083405 141.0 293.101715 130.0 303.127502 127.0 441.188385 156.0 485.122498 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353624 PEPMASS=307.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribose (delta mass: 158.041 Da; putative annotation: N/A; putative formula: C7H12P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230809_NEG_B6:scan:174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353624 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353624 SCANS=32085 54.030201 153.0 56.8792 120.0 57.034901 163.0 59.014099 365.0 60.845001 146.0 71.014 242.0 72.993599 228.0 73.029999 178.0 78.919296 222.0 78.959999 192.0 80.917099 308.0 85.029999 201.0 87.009399 153.0 92.463699 166.0 100.0401 151.0 113.025497 298.0 115.021202 146.0 122.063004 142.0 157.033707 132.0 158.979507 142.0 217.054993 208.0 231.076508 136.0 247.063904 485.0 263.138794 196.0 274.882812 187.0 287.104797 178.0 288.916901 579.0 306.944214 243.0 307.087799 988.0 307.132385 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353625 PEPMASS=287.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 92.026 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_D004d0:scan:148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353625 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353625 SCANS=32086 59.012199 105.0 71.012398 93.0 72.991501 95.0 73.028 82.0 74.023003 39.0 80.963699 88.0 85.027802 97.0 87.007202 88.0 88.038803 38.0 96.958603 69.0 97.027802 78.0 101.023201 51.0 109.028 82.0 111.0439 61.0 112.015198 83.0 113.023102 180.0 115.001801 55.0 115.038696 51.0 116.070503 51.0 123.043701 65.0 125.0233 51.0 135.044006 41.0 137.023407 78.0 137.059692 60.0 139.039093 45.0 143.0336 113.0 151.039307 41.0 153.054794 104.0 154.043304 99.0 155.034195 58.0 157.013107 64.0 159.029007 45.0 165.054901 55.0 167.020401 450.0 167.033997 44.0 169.049103 40.0 173.044006 38.0 173.092499 59.0 179.033493 48.0 183.029404 41.0 197.010406 36.0 197.045197 130.0 209.045898 41.0 211.061401 37.0 225.076096 52.0 243.086594 40.0 251.076508 45.0 269.066193 75.0 287.043488 110.0 287.076996 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353626 PEPMASS=509.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:FIO01046 Hexahydrocurcumin (delta mass: 136.058 Da; putative annotation: N/A; putative formula: C2H8N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_E10:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353626 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353626 SCANS=32087 59.0131 196.0 63.718201 42.0 66.547401 46.0 70.268997 51.0 71.013397 133.0 73.028999 61.0 87.963501 59.0 89.024101 160.0 92.632401 50.0 98.265602 46.0 101.024498 129.0 103.040604 68.0 113.024803 51.0 122.969902 100.0 134.037399 86.0 146.037292 155.0 147.045303 198.0 149.060806 354.0 152.048203 188.0 153.056 74.0 156.984299 51.0 161.060699 123.0 163.0625 62.0 164.048706 145.0 167.071198 418.0 179.071594 999.0 182.022995 75.0 183.030502 83.0 197.045807 197.0 275.646912 55.0 300.963013 59.0 313.130493 223.0 341.088501 110.0 352.167389 52.0 367.139893 86.0 381.431091 58.0 463.218201 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353627 PEPMASS=185.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 26.0094 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353627 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353627 SCANS=32088 16.5737 14.0 26.8626 14.0 35.0051 74.0 37.814201 14.0 40.162701 14.0 41.998501 432.0 42.0415 27.0 42.048599 27.0 42.113201 26.0 42.206299 30.0 42.231201 51.0 42.5522 30.0 50.040401 14.0 57.034401 68.0 61.988098 85.0 65.014099 176.0 65.136902 16.0 74.628403 14.0 79.956596 43.0 80.965897 82.0 81.671204 14.0 96.936501 14.0 97.078003 50.0 104.331299 26.0 112.669998 78.0 112.993202 20.0 113.0355 999.0 113.093597 55.0 113.160698 88.0 113.250397 15.0 114.009499 59.0 114.0382 124.0 114.051697 14.0 114.714302 14.0 125.8993 81.0 135.238495 14.0 141.066696 158.0 149.768906 14.0 156.338394 35.0 156.631805 18.0 157.048096 63.0 158.037903 35.0 159.039093 86.0 167.048492 53.0 170.071701 72.0 170.688995 18.0 171.379501 18.0 184.8759 15.0 185.007401 57.0 185.052902 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353628 PEPMASS=157.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Amino-1H-indole (delta mass: 26.0085 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082681:HSP_F10_ms2_neg:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353628 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353628 SCANS=32089 57.034199 33.0 66.994301 31.0 71.013802 16.0 71.050003 36.0 85.066002 19.0 86.994003 29.0 89.024597 16.0 95.050697 29.0 97.066299 26.0 102.988998 79.0 110.984398 105.0 113.060799 72.0 114.055801 999.0 114.988602 22.0 115.059097 254.0 115.0756 20.0 116.062698 38.0 117.065804 25.0 123.044601 12.0 130.9832 91.0 141.055298 36.0 156.066101 15.0 157.069199 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353629 PEPMASS=223.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Norepinephrine (delta mass: 55.0053 Da; putative annotation: N/A; putative formula: C2HNO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:entact_RP_neg_CE30_500:scan:7777 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353629 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353629 SCANS=32090 59.315498 64.0 79.957199 91.0 91.905197 55.0 91.910301 94.0 96.9599 893.0 136.040497 301.0 148.123199 56.0 150.056 69.0 164.035599 293.0 178.050995 999.0 192.065308 73.0 194.576996 58.0 214.373703 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353630 PEPMASS=274.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 15.1189 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:LI_pooledQC_start5:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353630 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353630 SCANS=32091 57.9706 15.0 59.008598 40.0 71.008499 51.0 73.0355 18.0 74.019798 22.0 78.954803 999.0 79.953102 114.0 80.961403 99.0 85.026299 19.0 87.006203 16.0 87.042397 18.0 88.037697 69.0 89.021797 23.0 96.959099 35.0 96.968903 76.0 99.924797 13.0 102.054901 18.0 103.919403 14.0 109.028397 19.0 110.984398 573.0 113.034401 51.0 115.0028 12.0 115.086502 40.0 116.049698 13.0 116.927101 12.0 123.055901 18.0 124.006599 76.0 128.016602 20.0 128.034393 119.0 130.086502 271.0 143.045593 38.0 143.118195 281.0 144.044907 12.0 146.044205 12.0 153.018097 19.0 157.097107 39.0 165.065994 48.0 193.0495 16.0 194.045593 17.0 200.139999 121.0 203.081802 46.0 227.0672 12.0 241.011307 148.0 241.118698 23.0 244.129196 69.0 273.037689 903.0 273.059113 52.0 273.106506 23.0 274.03949 71.0 274.141113 304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353631 PEPMASS=403.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 240.1361 Da; putative annotation: N/A; putative formula: C13H20O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353631 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353631 SCANS=32092 55.679901 81.0 57.033501 722.0 59.012798 999.0 71.013 292.0 72.486603 87.0 72.992104 214.0 73.028503 374.0 74.275002 98.0 75.007896 183.0 78.918198 128.0 81.032997 123.0 83.049599 138.0 85.028702 216.0 87.007698 992.0 87.0438 105.0 89.023201 193.0 97.028503 105.0 97.065102 353.0 99.044197 376.0 101.023598 167.0 111.044098 181.0 111.080803 149.0 113.059601 272.0 115.039001 151.0 125.059799 205.0 125.096703 112.0 127.038902 295.0 129.055405 124.0 139.0755 185.0 141.055099 107.0 143.033295 134.0 143.070404 210.0 145.0504 132.0 155.070404 116.0 155.106094 122.0 160.841095 511.0 162.838303 258.0 185.080902 213.0 219.452103 330.0 219.478104 284.0 227.128906 153.0 357.191315 163.0 359.151489 136.0 403.147095 138.0 403.196106 341.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353632 PEPMASS=527.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 290.116 Da; putative annotation: N/A; putative formula: C9H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353632 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353632 SCANS=32093 55.018101 197.0 59.012901 352.0 68.997299 158.0 69.033798 206.0 71.012497 191.0 72.992104 506.0 73.028603 999.0 75.007698 367.0 81.033798 240.0 83.012901 257.0 85.028198 238.0 87.007698 351.0 87.044098 156.0 97.028603 383.0 99.007698 266.0 99.044296 278.0 101.023102 207.0 107.049301 166.0 109.028297 226.0 111.007599 198.0 111.044197 377.0 113.023399 234.0 115.039001 197.0 115.919899 179.0 116.927902 179.0 123.044296 399.0 125.023598 273.0 125.059402 181.0 137.060196 197.0 139.039902 244.0 149.059799 254.0 151.039307 225.0 153.019897 157.0 153.055206 163.0 155.035004 152.0 160.841599 164.0 163.0755 212.0 167.070801 164.0 175.075104 149.0 179.071701 160.0 181.050507 169.0 195.065201 181.0 209.081894 162.0 218.787704 712.0 218.814896 462.0 229.0867 190.0 289.108185 174.0 303.140289 190.0 363.14859 150.0 527.216125 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353633 PEPMASS=595.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 432.1431 Da; putative annotation: N/A; putative formula: C33H21O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_5:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353633 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353633 SCANS=32094 55.018101 121.0 57.033798 141.0 59.012901 234.0 71.012901 148.0 72.992203 237.0 73.028503 999.0 75.007896 261.0 78.958099 121.0 79.956299 387.0 80.964203 750.0 81.0336 153.0 83.012901 140.0 83.049301 139.0 85.028603 151.0 87.007896 168.0 87.044502 118.0 94.980103 142.0 95.0495 196.0 97.028503 259.0 99.007698 305.0 99.044296 183.0 99.925003 119.0 101.023697 201.0 107.0494 189.0 109.028503 173.0 111.008102 206.0 111.044502 154.0 113.023598 235.0 113.059898 139.0 116.927696 347.0 121.0653 124.0 123.044403 162.0 125.023804 249.0 125.060204 162.0 127.039703 114.0 135.044098 119.0 137.060501 165.0 139.039703 212.0 139.075607 176.0 141.055206 122.0 145.0495 109.0 149.060699 130.0 151.039307 158.0 151.075394 133.0 153.055405 247.0 165.054901 151.0 177.055405 123.0 179.070999 121.0 220.279999 377.0 595.18219 362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353634 PEPMASS=317.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose 5-phosphate (delta mass: 88.0847 Da; putative annotation: N/A; putative formula: CH8N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_1:scan:3573 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353634 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353634 SCANS=32095 59.012402 219.0 67.028603 29.0 74.023201 51.0 78.450897 23.0 78.957397 451.0 79.9562 21.0 96.967903 728.0 98.059402 23.0 101.9524 19.0 103.918602 134.0 110.034302 384.0 111.037804 87.0 113.022202 27.0 119.048302 37.0 124.005699 327.0 124.038696 113.0 125.033897 483.0 128.033707 48.0 134.045303 491.0 135.050201 95.0 138.977997 42.0 141.016205 25.0 144.064606 62.0 145.096405 299.0 151.024307 109.0 158.923401 30.0 167.044006 185.0 172.041397 35.0 174.978195 26.0 184.1436 25.0 198.999802 21.0 208.982803 25.0 210.999603 108.0 212.002396 22.0 214.013702 35.0 214.069901 39.0 221.840607 58.0 226.154099 22.0 234.974899 98.0 239.500397 19.0 257.076111 999.0 258.005493 41.0 272.956085 20.0 273.0289 75.0 299.161987 20.0 300.047699 27.0 316.913208 70.0 317.03009 23.0 317.075714 41.0 317.165405 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353635 PEPMASS=543.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 161.0082 Da; putative annotation: N/A; putative formula: C4H7N3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Cecum_30_HILICneg:scan:13507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353635 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353635 SCANS=32096 59.014198 266.0 70.790001 128.0 71.014397 187.0 79.306503 121.0 89.025002 291.0 101.025703 218.0 119.034798 127.0 138.392899 111.0 174.570007 122.0 178.003998 108.0 188.681396 125.0 285.241089 117.0 505.167114 999.0 543.138306 485.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353636 PEPMASS=463.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Epinephrine (delta mass: 281.2489 Da; putative annotation: N/A; putative formula: C21H31NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081048:OMICS_WCT001_mock_2d_3_Lipid_060_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:9210 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353636 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353636 SCANS=32097 131.168396 34.0 153.044495 21.0 236.143005 17.0 283.365112 215.0 298.2547 135.0 331.310486 134.0 342.167206 58.0 343.007812 123.0 361.218994 30.0 372.189789 33.0 373.20639 208.0 378.066589 46.0 381.250793 269.0 393.190796 20.0 403.304199 999.0 405.290192 47.0 418.180908 68.0 419.624908 45.0 420.271606 54.0 436.412811 27.0 445.305695 162.0 453.971405 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353637 PEPMASS=639.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 446.1064 Da; putative annotation: N/A; putative formula: C21H23N2O5PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353637 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353637 SCANS=32098 59.0135 47.0 71.013702 28.0 72.992798 19.0 73.029099 11.0 75.0084 15.0 85.029297 102.0 87.008499 77.0 92.0634 11.0 95.013397 13.0 99.008598 24.0 101.024101 22.0 103.003601 30.0 113.024399 240.0 115.039803 24.0 117.019096 15.0 125.024002 11.0 129.019104 13.0 133.014008 12.0 143.034897 186.0 157.013702 12.0 175.024597 106.0 193.035507 64.0 231.051498 17.0 259.044586 10.0 277.056396 28.0 301.054413 14.0 319.066986 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353638 PEPMASS=845.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYL-GLUCOSAMINE (delta mass: 625.3567 Da; putative annotation: N/A; putative formula: C33H56NO6PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_24:scan:3202 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353638 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353638 SCANS=32099 51.186699 33.0 52.347698 33.0 55.671299 33.0 57.064098 30.0 59.012299 129.0 61.8843 38.0 62.104198 39.0 71.012199 55.0 85.027802 120.0 89.022797 102.0 100.038902 241.0 101.023102 220.0 111.0186 999.0 112.984001 145.0 113.023003 520.0 113.324097 40.0 117.792503 38.0 119.033401 270.0 125.022697 46.0 137.024002 42.0 152.033997 137.0 155.033005 62.0 181.023804 62.0 212.056107 146.0 220.082001 50.0 232.932007 52.0 235.328003 47.0 272.647186 49.0 296.257599 64.0 324.254303 338.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353639 PEPMASS=813.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 472.174 Da; putative annotation: N/A; putative formula: C17H34N2O9P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:1-SEN12b:scan:6522 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353639 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353639 SCANS=32100 59.012199 620.0 69.032898 44.0 70.806198 36.0 71.012199 415.0 72.991402 130.0 75.007103 361.0 85.027901 391.0 87.007103 148.0 89.022797 202.0 95.012199 124.0 96.958397 43.0 99.007103 272.0 101.022697 125.0 103.002197 52.0 113.022903 870.0 115.0019 63.0 117.018303 69.0 119.033401 58.0 129.018097 84.0 134.035797 186.0 149.059097 49.0 157.012695 50.0 160.015503 164.0 161.023102 229.0 163.111496 235.0 175.023605 99.0 175.038696 747.0 179.033295 41.0 191.070297 62.0 193.049606 539.0 205.070999 41.0 207.101501 133.0 209.029297 48.0 235.060699 213.0 249.061203 752.0 265.071594 46.0 267.071899 692.0 295.081909 54.0 309.082397 76.0 369.157288 69.0 387.165894 854.0 489.178986 85.0 503.194092 129.0 531.187317 69.0 545.201721 61.0 563.214111 178.0 619.220581 77.0 637.235718 999.0 795.276672 41.0 813.283081 722.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353640 PEPMASS=191.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 12.4174 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S043:scan:11906 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353640 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353640 SCANS=32101 134.038803 123.0 135.045807 205.0 136.053604 165.0 150.056396 999.0 151.076996 688.0 151.108002 477.0 162.033005 267.0 179.079102 94.0 185.119598 144.0 187.101898 193.0 190.051407 195.0 191.019104 146.0 191.059601 363.0 191.107895 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353641 PEPMASS=580.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 387.1834 Da; putative annotation: N/A; putative formula: C25H25NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF-99NEG:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353641 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353641 SCANS=32102 71.014099 274.0 73.029602 19.0 83.014099 31.0 85.0298 35.0 87.009003 22.0 89.022003 25.0 89.024902 373.0 94.066498 33.0 95.014198 36.0 101.0215 21.0 101.025002 355.0 112.077499 25.0 113.025002 235.0 119.035599 203.0 120.046204 45.0 120.082497 190.0 131.035599 29.0 136.077499 33.0 138.056793 142.0 143.035797 77.0 154.051804 38.0 161.046402 49.0 162.056503 19.0 164.036301 26.0 164.072601 287.0 171.060593 38.0 173.076401 376.0 175.025696 59.0 178.052505 100.0 179.057404 143.0 186.872406 19.0 197.007996 47.0 208.062897 23.0 249.108704 30.0 284.145905 37.0 312.141113 169.0 328.135895 663.0 338.156494 213.0 352.136597 58.0 356.130615 39.0 356.167389 233.0 370.147003 119.0 372.162689 35.0 400.15741 39.0 517.208008 43.0 518.221375 999.0 536.195984 51.0 562.212219 57.0 580.163879 69.0 580.221619 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353642 PEPMASS=547.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 206.0829 Da; putative annotation: N/A; putative formula: C8H11N6O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5979 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353642 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353642 SCANS=32103 59.0154 77.0 71.005997 77.0 89.021896 154.0 101.026299 66.0 119.035896 154.0 125.024902 66.0 130.993607 66.0 143.032303 231.0 149.045807 154.0 161.048096 77.0 179.054993 999.0 180.982101 77.0 204.083603 66.0 204.996094 77.0 223.087601 66.0 266.131104 66.0 274.972687 66.0 280.90741 66.0 294.961914 66.0 299.023499 66.0 307.042786 66.0 318.472595 66.0 324.960999 66.0 332.080414 66.0 354.973297 66.0 400.099487 66.0 404.87561 66.0 416.822388 66.0 427.137207 66.0 428.023499 66.0 448.898102 66.0 547.157715 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353643 PEPMASS=693.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 500.3148 Da; putative annotation: N/A; putative formula: C31H48OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353643 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353643 SCANS=32104 57.0336 187.0 59.012901 145.0 69.033699 208.0 71.012901 318.0 71.049301 99.0 72.992104 370.0 73.028503 260.0 83.012901 67.0 83.0495 75.0 85.028503 645.0 87.007797 316.0 87.044197 443.0 95.012901 166.0 97.028503 256.0 97.065102 73.0 99.007797 976.0 99.044197 457.0 101.023598 89.0 109.064796 64.0 111.007698 64.0 111.044197 68.0 112.984398 127.0 113.023399 651.0 123.007698 129.0 123.080597 63.0 140.011093 82.0 141.018402 999.0 142.021698 78.0 158.021301 72.0 159.029099 275.0 218.186203 155.0 263.1651 81.0 445.332886 242.0 446.337585 94.0 471.314697 104.0 489.32251 376.0 490.327789 124.0 491.334015 110.0 515.303223 107.0 517.318726 70.0 533.312012 596.0 534.317322 204.0 535.327515 249.0 575.32251 144.0 576.324585 64.0 577.334717 71.0 675.343872 173.0 676.343018 86.0 677.351318 86.0 693.353882 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353644 PEPMASS=162.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 13.915 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2689:pooled_FRAG_NEG:scan:3510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353644 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353644 SCANS=32105 55.018501 90.0 56.995399 161.0 57.034302 91.0 58.0056 38.0 59.0135 126.0 59.985001 43.0 65.014297 23.0 67.0186 11.0 69.034401 27.0 71.013702 592.0 72.993103 61.0 73.029297 96.0 78.959099 244.0 81.045898 10.0 82.041199 23.0 83.014 214.0 85.029701 202.0 89.024498 39.0 97.029701 42.0 99.008904 32.0 101.024498 999.0 102.028198 13.0 111.009499 10.0 113.024696 361.0 115.040199 12.0 120.056801 11.0 121.043404 10.0 121.0522 94.0 122.968002 65.0 125.024696 25.0 131.035294 58.0 136.051804 20.0 140.9785 24.0 143.035599 17.0 145.051102 19.0 162.894104 10.0 162.960602 14.0 163.0616 669.0 163.112503 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353645 PEPMASS=637.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 458.1247 Da; putative annotation: N/A; putative formula: C20H26O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096865_n:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353645 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353645 SCANS=32106 54.1912 65.0 58.134602 66.0 59.012402 117.0 67.716301 74.0 71.012497 93.0 71.577301 70.0 72.991402 94.0 76.6082 83.0 77.642197 70.0 83.023598 322.0 89.022903 188.0 99.080101 122.0 101.023201 117.0 108.0914 78.0 108.480698 82.0 113.022598 143.0 119.033897 106.0 143.069794 113.0 145.085907 999.0 179.054794 108.0 202.4422 102.0 209.078598 130.0 249.688202 82.0 251.091599 126.0 258.492004 86.0 267.991394 147.0 270.511505 87.0 275.870697 97.0 328.713196 85.0 484.183014 90.0 637.184326 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353646 PEPMASS=276.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep5:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353646 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353646 SCANS=32107 59.012699 159.0 61.184502 45.0 70.0289 328.0 71.012802 173.0 72.991997 85.0 74.023598 116.0 78.958099 61.0 87.0075 104.0 88.038696 101.0 89.0233 173.0 96.044502 312.0 96.968697 237.0 100.0392 51.0 101.0233 184.0 110.060799 53.0 112.039101 60.0 113.0233 59.0 113.034302 190.0 114.017799 65.0 114.055099 999.0 115.002296 73.0 128.034393 381.0 142.049896 290.0 144.028702 86.0 144.077393 56.0 156.065994 167.0 160.060898 87.0 173.889099 53.0 182.089493 49.0 184.061005 46.0 186.043503 223.0 186.076706 88.0 188.067093 122.0 188.972397 56.0 202.082001 75.0 211.861099 45.0 214.090103 178.0 214.127808 93.0 224.459106 42.0 232.094406 95.0 240.031693 43.0 246.026596 51.0 246.108795 105.0 258.0961 66.0 275.977814 69.0 276.0336 143.0 276.073212 628.0 276.109497 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353647 PEPMASS=238.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 27.9806 Da; putative annotation: N/A; putative formula: CO-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-rf:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353647 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353647 SCANS=32108 41.995701 69.0 59.0126 138.0 60.013302 69.0 61.985699 207.0 71.0103 69.0 77.973297 59.0 80.958702 138.0 83.047096 59.0 85.023399 59.0 86.033302 59.0 86.991501 69.0 89.008598 59.0 90.0271 59.0 90.989799 59.0 94.031097 69.0 95.043701 59.0 96.013496 69.0 96.963303 59.0 97.078201 59.0 99.011101 59.0 104.047798 69.0 107.043701 69.0 121.027603 69.0 123.024101 69.0 124.012802 69.0 144.044006 69.0 147.036499 69.0 148.035095 138.0 149.090302 69.0 150.094193 69.0 151.0047 69.0 152.011505 346.0 158.060699 69.0 160.036896 69.0 161.0466 69.0 162.020004 69.0 164.009995 138.0 166.048294 69.0 175.025894 69.0 177.979706 69.0 178.995499 999.0 185.063004 59.0 191.992294 59.0 192.990601 59.0 194.024796 207.0 195.022507 59.0 197.112396 59.0 210.030396 69.0 237.089706 69.0 238.0905 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353648 PEPMASS=529.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_13:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353648 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353648 SCANS=32109 57.033699 178.0 59.012798 268.0 71.012703 233.0 72.992104 308.0 73.028603 621.0 75.007698 239.0 78.958199 193.0 79.956299 629.0 80.915802 156.0 80.964203 999.0 83.049004 138.0 85.028603 245.0 87.008003 412.0 87.043999 151.0 97.028503 290.0 99.007698 293.0 99.043999 222.0 101.0233 311.0 107.048798 158.0 111.007797 189.0 111.044098 168.0 113.023499 278.0 113.059502 149.0 121.065002 178.0 123.044098 274.0 123.080498 153.0 125.023399 268.0 125.059601 138.0 127.039299 157.0 129.018402 208.0 137.059998 226.0 139.039001 243.0 139.075394 148.0 141.053802 211.0 149.060394 160.0 151.038803 162.0 151.076004 190.0 153.055298 178.0 161.059799 144.0 163.076202 170.0 175.076096 149.0 179.070404 162.0 189.092804 154.0 191.070999 186.0 201.091293 138.0 203.070801 136.0 219.501404 637.0 233.0802 135.0 485.149597 147.0 529.140808 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353649 PEPMASS=511.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 142.0428 Da; putative annotation: N/A; putative formula: C3H6N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_2:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353649 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353649 SCANS=32110 54.7551 162.0 56.3466 174.0 57.0336 181.0 59.012798 421.0 71.012802 239.0 71.096703 144.0 72.991898 705.0 73.028503 423.0 75.007797 371.0 79.956299 258.0 80.964203 263.0 83.049103 156.0 85.028603 230.0 87.007797 495.0 95.049797 196.0 96.958801 141.0 97.028397 351.0 99.007896 207.0 101.023598 160.0 102.825104 139.0 109.028198 205.0 111.044998 185.0 113.023399 219.0 116.927299 274.0 123.044502 261.0 125.023003 253.0 129.018204 224.0 137.060196 258.0 138.054794 206.0 149.059906 177.0 153.054901 158.0 163.076096 156.0 177.091202 200.0 179.070694 205.0 182.8965 149.0 187.075104 234.0 203.070602 180.0 215.072006 158.0 215.110596 168.0 219.438904 871.0 219.464905 379.0 229.086395 216.0 236.190704 147.0 252.389404 155.0 290.816895 141.0 303.159088 369.0 351.057709 168.0 465.166687 154.0 467.156586 277.0 511.147186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353650 PEPMASS=581.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 224.121 Da; putative annotation: N/A; putative formula: C9H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_4:scan:2875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353650 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353650 SCANS=32111 57.033699 248.0 59.012798 585.0 71.012901 256.0 72.992104 278.0 73.028503 999.0 75.007896 281.0 78.9179 164.0 78.958199 233.0 79.956299 488.0 80.964203 915.0 83.049004 157.0 85.028503 227.0 87.007797 372.0 87.044197 208.0 95.0494 221.0 97.028503 362.0 99.007896 285.0 99.044502 274.0 101.023499 304.0 107.0494 240.0 109.028702 215.0 109.065102 185.0 111.007599 260.0 111.044197 249.0 113.023598 324.0 115.0392 158.0 115.919899 218.0 116.927597 344.0 121.065102 189.0 123.044197 268.0 123.080498 171.0 125.023598 364.0 125.059898 221.0 129.018997 200.0 137.059906 222.0 139.0392 270.0 149.059799 225.0 151.039505 168.0 151.076004 172.0 153.054703 204.0 155.034302 164.0 159.080704 168.0 165.055298 257.0 175.076202 224.0 187.075806 162.0 217.086502 155.0 218.886902 881.0 241.124207 176.0 303.157013 163.0 581.169678 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353651 PEPMASS=265.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 130.0647 Da; putative annotation: N/A; putative formula: C7H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2B2-11082018-1:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353651 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353651 SCANS=32112 56.2295 82.0 59.016499 82.0 64.222397 82.0 64.810898 82.0 78.955002 82.0 92.046799 426.0 92.512001 82.0 92.981003 82.0 95.252998 82.0 110.025597 82.0 117.058502 82.0 120.051102 82.0 128.0354 164.0 130.001205 82.0 135.056702 328.0 135.613495 82.0 136.037903 426.0 136.829407 82.0 137.002808 82.0 137.317001 82.0 137.422806 82.0 137.878296 82.0 138.487305 82.0 138.656799 82.0 139.439194 82.0 139.946396 82.0 141.397995 82.0 146.041702 82.0 147.068695 82.0 148.078796 82.0 149.087204 82.0 152.493393 82.0 177.102203 590.0 182.658905 82.0 193.057693 82.0 196.905396 82.0 201.838593 82.0 203.083893 164.0 204.082993 82.0 205.418198 82.0 221.0952 835.0 222.103897 246.0 223.287796 82.0 225.410706 82.0 226.580002 82.0 234.004898 82.0 241.514206 82.0 247.076508 164.0 248.062698 82.0 265.087189 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353652 PEPMASS=477.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 266.0969 Da; putative annotation: N/A; putative formula: C16H15N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:3683 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353652 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353652 SCANS=32113 55.017899 170.0 56.310902 194.0 57.0336 407.0 58.352299 154.0 59.012798 552.0 67.546402 161.0 71.013 172.0 72.992203 349.0 73.028503 766.0 74.746597 135.0 78.917999 184.0 80.916 196.0 80.964302 134.0 83.012901 172.0 83.0494 168.0 85.028801 233.0 87.007797 208.0 91.938499 135.0 97.028503 280.0 99.007797 225.0 99.044296 209.0 101.023201 153.0 107.0494 154.0 113.023499 284.0 115.039398 163.0 126.904099 182.0 131.238403 129.0 137.060104 277.0 139.039993 178.0 149.059494 168.0 173.096298 158.0 177.092194 138.0 191.071503 162.0 210.622803 404.0 211.074097 157.0 298.383911 139.0 303.503204 207.0 305.642609 133.0 357.207092 256.0 371.150909 145.0 386.36499 146.0 417.190399 152.0 433.187592 338.0 433.221313 176.0 476.164093 161.0 476.200714 192.0 477.143402 201.0 477.177307 850.0 477.213989 999.0 477.247314 232.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353653 PEPMASS=278.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 55.9905 Da; putative annotation: N/A; putative formula: C2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353653 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353653 SCANS=32114 50.662498 41.0 54.140202 42.0 59.009499 61.0 59.012501 999.0 59.968601 46.0 66.418999 53.0 67.217796 57.0 67.892998 46.0 71.012398 476.0 72.991699 62.0 80.679901 53.0 84.043999 134.0 85.028198 78.0 89.022903 911.0 92.718399 53.0 113.023102 68.0 116.731499 56.0 128.033997 143.0 131.300095 56.0 131.751099 58.0 131.812607 56.0 149.027206 62.0 172.786407 62.0 197.404999 63.0 204.594193 51.0 228.347397 58.0 278.088593 71.0 278.571594 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353654 PEPMASS=375.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 34.0368 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_021:scan:3550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353654 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353654 SCANS=32115 55.0186 166.0 57.034199 793.0 59.0135 999.0 67.004898 141.0 71.013603 324.0 71.0495 185.0 72.992798 266.0 73.029503 346.0 78.918602 253.0 80.9646 215.0 83.0494 317.0 85.029297 334.0 87.009003 214.0 96.9599 448.0 97.028999 205.0 97.066704 153.0 99.045197 170.0 101.024902 139.0 107.050003 204.0 109.065102 262.0 111.045303 237.0 113.060402 205.0 121.066101 327.0 123.081299 247.0 125.060402 247.0 126.9048 223.0 135.081604 228.0 137.063202 209.0 137.0961 247.0 147.080597 179.0 149.062393 151.0 149.096603 236.0 151.077698 152.0 161.098907 142.0 165.091797 153.0 187.112701 207.0 189.0952 162.0 191.070908 185.0 225.166397 256.0 243.176407 703.0 269.153595 172.0 287.165405 618.0 287.213196 158.0 331.180908 329.0 341.1073 149.0 375.167297 676.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353655 PEPMASS=699.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 278.4247 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S056:scan:1724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353655 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353655 SCANS=32116 101.026497 35.0 111.010902 25.0 113.023598 49.0 119.0327 25.0 138.980698 41.0 142.053696 14.0 180.990799 86.0 193.033493 89.0 198.994995 131.0 204.994598 117.0 223.004196 182.0 224.068893 52.0 240.038696 136.0 241.0112 999.0 242.009506 109.0 282.031311 215.0 300.050812 359.0 301.052704 81.0 302.099091 61.0 320.056793 155.0 329.919586 63.0 358.934509 88.0 403.067993 105.0 404.063385 104.0 414.073303 71.0 458.066589 100.0 476.003296 51.0 483.021515 76.0 483.044586 51.0 542.073181 135.0 542.08313 81.0 580.012573 28.0 607.816711 29.0 645.090271 396.0 648.205078 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353656 PEPMASS=379.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 246.1622 Da; putative annotation: N/A; putative formula: C16H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353656 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353656 SCANS=32117 57.033501 321.0 59.012798 353.0 69.033501 119.0 71.012802 157.0 71.049103 163.0 72.992104 576.0 73.028397 164.0 75.007698 218.0 83.0494 192.0 85.028603 221.0 85.064903 190.0 87.007599 226.0 87.044502 115.0 97.064903 210.0 99.0439 121.0 111.044098 186.0 111.080498 126.0 113.059601 163.0 115.038696 137.0 123.043999 115.0 123.080597 133.0 135.080795 134.0 137.060104 135.0 137.096405 147.0 139.075394 172.0 219.365997 217.0 239.128204 113.0 247.171799 126.0 251.127808 121.0 255.176804 133.0 261.148407 113.0 273.150513 138.0 273.186493 338.0 275.165588 161.0 275.200806 126.0 291.160309 162.0 291.197815 288.0 293.178589 117.0 301.18161 130.0 305.175201 592.0 307.191711 311.0 317.176392 345.0 317.214294 115.0 319.190887 268.0 335.186096 583.0 337.203003 495.0 361.16391 272.0 363.179596 156.0 379.172211 999.0 379.216492 243.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353657 PEPMASS=802.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 623.5017 Da; putative annotation: N/A; putative formula: C39H65N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:7123 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353657 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353657 SCANS=32118 78.958298 319.0 85.028503 111.0 89.017899 64.0 89.023598 890.0 90.027 93.0 91.027397 43.0 95.013 48.0 96.968498 59.0 101.023598 686.0 102.026802 108.0 103.028198 64.0 112.529297 40.0 113.023598 355.0 114.026901 83.0 119.033798 181.0 131.035202 41.0 143.033997 52.0 152.995193 677.0 156.917999 38.0 161.044601 60.0 212.288803 37.0 272.2034 42.0 281.248993 501.0 283.264191 999.0 295.262787 240.0 297.279907 474.0 305.059204 187.0 357.280701 72.0 366.055603 50.0 419.254395 127.0 433.270386 89.0 437.266113 128.0 564.565796 41.0 593.578918 44.0 594.573608 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353658 PEPMASS=519.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 178.0505 Da; putative annotation: N/A; putative formula: C5H11N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON6_neg-milk:scan:3755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353658 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353658 SCANS=32119 44.9972 68.0 59.013 68.0 71.010399 68.0 72.992302 68.0 87.002998 272.0 88.012703 58.0 89.0242 204.0 90.997498 58.0 91.204002 58.0 99.007698 68.0 101.023102 68.0 105.015503 58.0 107.008003 68.0 112.727501 58.0 113.020103 474.0 113.298203 58.0 113.993401 58.0 115.316101 58.0 116.038597 58.0 117.014099 68.0 119.033997 204.0 125.0261 58.0 131.035004 136.0 141.000305 68.0 143.035202 58.0 146.0392 68.0 159.035004 68.0 161.008408 136.0 177.046097 68.0 179.052597 999.0 187.005295 68.0 192.985107 68.0 213.034897 68.0 238.977402 68.0 270.985199 68.0 278.964386 58.0 280.989105 68.0 289.0224 68.0 310.989807 68.0 326.98999 58.0 332.96109 58.0 338.952698 58.0 339.102814 68.0 340.994598 58.0 342.993195 58.0 345.974609 58.0 365.011414 58.0 369.015015 58.0 380.983704 58.0 459.333893 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353659 PEPMASS=437.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Carpinontriol B (delta mass: 94.0825 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Da.gl._1-F,8_01_16851:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353659 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353659 SCANS=32120 59.991699 99.0 62.729099 88.0 110.310799 147.0 111.080101 165.0 119.043701 136.0 122.3974 88.0 124.943497 103.0 129.108704 180.0 142.723297 99.0 155.113907 140.0 173.131607 184.0 174.032501 121.0 187.110794 136.0 195.539001 147.0 195.999603 107.0 201.012802 217.0 201.110504 169.0 205.034607 129.0 207.031693 151.0 209.056793 173.0 211.097595 140.0 212.073593 165.0 213.1353 107.0 214.116592 114.0 219.962997 158.0 228.068893 103.0 229.153503 118.0 237.063797 95.0 239.059998 92.0 242.032104 132.0 246.092194 95.0 247.961594 103.0 254.185303 136.0 261.027802 95.0 269.08609 147.0 271.100403 121.0 275.218903 118.0 285.073486 136.0 286.010406 125.0 287.15271 342.0 305.164093 999.0 313.210785 114.0 317.166595 132.0 324.174988 99.0 332.020508 99.0 333.213196 95.0 337.193787 180.0 341.096588 92.0 409.446289 99.0 437.126709 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353660 PEPMASS=446.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.2686 Da; putative annotation: N/A; putative formula: C20H33NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:1950_A_4_NEG_C18:scan:10546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353660 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353660 SCANS=32121 59.013699 225.0 60.6138 97.0 71.013496 358.0 73.029404 170.0 74.024498 964.0 75.008499 999.0 85.029198 860.0 85.207901 101.0 96.9599 357.0 99.008598 150.0 100.933899 258.0 113.0243 560.0 116.928802 168.0 157.014801 103.0 175.023499 107.0 178.283905 230.0 244.759399 112.0 271.229095 715.0 280.993896 98.0 313.241699 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353661 PEPMASS=203.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 24.0001 Da; putative annotation: N/A; putative formula: C2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-rf:scan:6415 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353661 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353661 SCANS=32122 40.998402 59.0 42.993801 25.0 44.993198 25.0 55.015099 25.0 57.0284 25.0 59.014198 117.0 60.019299 25.0 61.9851 25.0 65.997101 29.0 67.055099 25.0 67.448196 25.0 69.029404 180.0 70.004303 25.0 71.009697 147.0 71.287102 25.0 72.550499 25.0 73.024101 29.0 76.970802 25.0 78.959999 25.0 80.023903 25.0 81.030296 521.0 85.026802 29.0 87.045998 29.0 95.047302 178.0 96.809196 29.0 97.0625 565.0 98.988197 25.0 101.016197 25.0 108.013901 59.0 111.0186 25.0 113.022202 999.0 114.343803 25.0 115.073898 574.0 115.534203 29.0 117.4515 25.0 119.017899 59.0 120.929802 25.0 125.020798 459.0 126.030098 25.0 129.056793 25.0 132.022598 25.0 141.053604 268.0 143.098999 29.0 158.927399 29.0 159.069107 29.0 161.085495 25.0 167.032898 25.0 185.0495 29.0 201.020599 25.0 203.050201 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353662 PEPMASS=881.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 662.6315 Da; putative annotation: N/A; putative formula: C44H87O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST001987:Neg39:scan:6535 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353662 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353662 SCANS=32123 218.919495 133.0 235.088104 72.0 241.131607 93.0 253.194595 97.0 255.209305 115.0 283.246796 137.0 293.897003 147.0 313.224396 119.0 348.832489 122.0 354.942993 111.0 367.8927 108.0 373.185089 108.0 385.108795 68.0 385.216309 79.0 452.30191 101.0 459.1633 111.0 481.3461 126.0 491.40271 111.0 528.47821 72.0 534.446106 93.0 540.232483 144.0 542.718506 176.0 569.250183 129.0 605.422607 140.0 661.433472 83.0 672.853882 68.0 678.87207 122.0 681.458923 90.0 744.618713 90.0 763.594177 129.0 791.315796 97.0 794.124329 72.0 810.531799 108.0 831.643372 86.0 834.708984 97.0 835.723572 144.0 836.278076 129.0 844.619995 104.0 845.589783 999.0 845.861084 68.0 846.248901 68.0 846.55249 165.0 846.591492 661.0 847.138611 79.0 847.5979 273.0 849.45697 68.0 876.764282 115.0 877.571777 97.0 880.679199 126.0 881.33313 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353663 PEPMASS=483.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 292.1522 Da; putative annotation: N/A; putative formula: C13H24O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-3-E129_IR02_32:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353663 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353663 SCANS=32124 52.919201 138.0 56.320702 90.0 56.463001 109.0 59.0121 524.0 61.076401 114.0 62.983601 109.0 69.832199 96.0 71.0121 999.0 71.199997 120.0 73.027802 471.0 85.028 557.0 87.007103 273.0 89.022797 213.0 99.007401 175.0 100.6082 101.0 101.022697 694.0 102.385498 113.0 113.022697 193.0 118.591599 131.0 146.301102 120.0 291.144287 138.0 297.667603 108.0 420.560394 115.0 423.184814 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353664 PEPMASS=790.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 611.191 Da; putative annotation: N/A; putative formula: C26H29N9O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353664 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353664 SCANS=32125 55.871399 35.0 59.0131 33.0 62.4263 28.0 63.618599 31.0 71.013397 64.0 79.357697 36.0 83.086601 30.0 89.0243 128.0 101.024399 66.0 113.0243 56.0 166.054398 999.0 179.055893 89.0 341.10849 92.0 411.898285 36.0 503.161896 247.0 574.157288 53.0 632.223572 130.0 653.446228 38.0 674.839905 38.0 736.214905 95.0 754.226624 579.0 772.236084 206.0 790.255005 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353665 PEPMASS=605.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 102.0336 Da; putative annotation: N/A; putative formula: C5H2N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096871_n:scan:150 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353665 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353665 SCANS=32126 50.709499 58.0 59.283001 66.0 62.532398 61.0 71.012299 185.0 74.177399 66.0 85.028 172.0 87.007401 120.0 89.022697 161.0 89.471901 67.0 96.958603 999.0 96.968597 86.0 98.954697 366.0 101.023102 161.0 111.0075 254.0 113.022903 361.0 117.017799 149.0 117.223297 75.0 133.013199 92.0 151.060303 145.0 173.045395 101.0 175.012497 84.0 283.939606 85.0 416.200897 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353666 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 204.043 Da; putative annotation: N/A; putative formula: C4H8N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_087:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353666 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353666 SCANS=32127 57.033501 776.0 58.0289 202.0 59.012798 999.0 71.012802 408.0 72.991798 517.0 73.028503 328.0 83.0495 278.0 85.028099 651.0 87.007698 418.0 95.0495 204.0 97.028702 284.0 99.0075 225.0 107.048798 320.0 109.064796 200.0 111.043701 382.0 112.038902 274.0 121.064697 358.0 122.060303 283.0 123.044296 391.0 123.079498 238.0 124.038498 221.0 125.022499 259.0 125.059898 233.0 131.032593 197.0 133.100403 326.0 135.044296 274.0 135.079803 365.0 136.075699 234.0 137.059296 281.0 147.080093 374.0 149.059006 337.0 149.096603 280.0 159.080597 375.0 159.115707 282.0 161.0961 496.0 163.076797 393.0 171.789795 225.0 175.074097 275.0 175.111099 278.0 177.089493 457.0 177.125305 336.0 178.088501 216.0 185.094604 231.0 189.0914 198.0 203.106506 783.0 204.1017 248.0 219.101593 315.0 221.119003 372.0 247.094498 213.0 265.109009 329.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353667 PEPMASS=337.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 174.0529 Da; putative annotation: QUINIC ACID; putative formula: C7H10O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E34_NEG:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353667 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353667 SCANS=32128 55.0177 20.0 57.033199 63.0 57.310902 16.0 59.009899 28.0 59.012501 427.0 60.210899 20.0 69.033096 78.0 71.012497 158.0 71.586304 23.0 72.991699 41.0 73.028297 145.0 75.007401 25.0 78.957497 22.0 79.955902 21.0 80.964104 26.0 81.033096 76.0 83.012398 49.0 83.048897 142.0 85.028297 110.0 87.007202 36.0 87.0438 148.0 89.023102 60.0 93.032997 34.0 95.012398 24.0 96.639801 15.0 99.0075 26.0 99.4534 16.0 101.016296 32.0 101.023102 999.0 103.039001 31.0 103.919197 24.0 111.0439 231.0 113.023102 30.0 119.033096 21.0 120.752602 17.0 129.052994 18.0 131.0336 23.0 147.064804 54.0 148.172806 17.0 163.060104 23.0 173.043503 31.0 184.767593 15.0 191.055099 77.0 203.091797 24.0 247.081894 275.0 337.076508 126.0 337.1138 881.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353668 PEPMASS=226.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 77.0195 Da; putative annotation: N/A; putative formula: H3N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_16NEG:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353668 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353668 SCANS=32129 52.793499 40.0 60.914501 36.0 71.013802 999.0 72.017197 689.0 84.016998 50.0 85.029297 158.0 85.477203 36.0 86.032898 286.0 89.024498 990.0 90.024902 42.0 90.027802 688.0 95.013603 114.0 96.016998 149.0 100.040497 72.0 101.024597 621.0 102.027901 750.0 105.4543 36.0 113.024399 278.0 114.027802 603.0 119.035103 294.0 120.038399 373.0 131.035202 87.0 132.0383 55.0 144.0383 138.0 145.098206 127.0 168.028107 450.0 179.055893 44.0 180.059494 122.0 200.360397 48.0 225.986801 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353669 PEPMASS=425.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 200.084 Da; putative annotation: N/A; putative formula: C13H12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353669 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353669 SCANS=32130 57.033699 145.0 59.012798 267.0 69.0336 103.0 71.012802 160.0 72.992104 375.0 73.028603 354.0 75.007896 223.0 83.012901 118.0 85.028503 205.0 87.007797 265.0 87.044296 124.0 97.028503 187.0 99.008003 117.0 99.044098 170.0 101.023697 105.0 109.028503 100.0 111.044098 124.0 113.023399 121.0 115.038696 120.0 121.0653 135.0 123.044296 154.0 124.039703 110.0 125.023804 122.0 125.059898 131.0 127.039101 112.0 135.044006 99.0 135.080597 111.0 137.060303 211.0 147.0811 120.0 149.060196 157.0 151.075607 118.0 153.054901 99.0 163.075607 145.0 165.054901 123.0 185.097107 113.0 201.092102 138.0 213.091599 128.0 215.107101 114.0 217.087402 126.0 217.122803 105.0 219.052399 244.0 219.079102 137.0 219.1026 151.0 243.1026 148.0 259.133392 100.0 287.1297 150.0 303.123993 102.0 349.13269 160.0 393.119995 173.0 425.139496 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353670 PEPMASS=760.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 611.4317 Da; putative annotation: N/A; putative formula: C34H62NO6P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353670 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353670 SCANS=32131 53.9496 68.0 56.1096 68.0 56.162998 76.0 56.310799 69.0 58.124802 60.0 58.423698 67.0 59.012798 310.0 60.266399 71.0 60.740501 70.0 63.146999 68.0 65.790703 76.0 65.798798 74.0 68.511803 92.0 71.012901 671.0 72.588898 68.0 72.885696 68.0 72.992104 299.0 75.007896 131.0 83.853302 83.0 85.028503 474.0 87.007797 212.0 89.023499 123.0 92.928101 97.0 94.209503 64.0 99.007797 97.0 103.073196 70.0 113.023499 999.0 118.334801 72.0 131.033905 76.0 133.013504 188.0 154.995697 602.0 158.130493 77.0 192.860596 64.0 239.110992 77.0 240.314896 76.0 282.508301 71.0 303.504486 142.0 441.226715 73.0 504.566589 70.0 507.342712 88.0 520.696411 85.0 702.517029 320.0 703.522888 136.0 724.50293 174.0 725.502808 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353671 PEPMASS=302.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 35.0162 Da; putative annotation: N/A; putative formula: C3HNO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_A_Sept_m18:scan:85 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353671 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353671 SCANS=32132 59.008701 77.0 71.008499 62.0 73.024498 30.0 74.0196 33.0 78.030701 73.0 78.954803 582.0 79.953102 66.0 80.913002 23.0 87.005898 26.0 88.037598 58.0 89.021599 211.0 90.025703 21.0 92.926498 60.0 94.9235 31.0 96.959396 37.0 96.968697 188.0 100.039597 24.0 101.023598 36.0 115.0028 22.0 118.050003 23.0 119.033897 28.0 120.953598 24.0 122.023903 999.0 123.027298 66.0 124.0065 631.0 124.050598 22.0 127.050598 24.0 128.034302 30.0 131.081802 119.0 132.029602 60.0 133.013504 41.0 135.030396 264.0 139.983597 35.0 145.060806 43.0 145.097198 23.0 146.045197 30.0 148.949295 20.0 151.025497 68.0 152.9953 47.0 154.061295 55.0 154.927704 21.0 164.944 24.0 168.027298 103.0 168.042603 98.0 173.104095 45.0 181.965393 50.0 189.087402 24.0 242.079605 332.0 243.083603 22.0 267.073486 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353672 PEPMASS=259.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 110.0731 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_H1:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353672 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353672 SCANS=32133 57.5741 91.0 59.013 178.0 71.0131 161.0 71.172401 90.0 82.262001 94.0 83.013397 111.0 85.029099 133.0 109.534302 87.0 115.003304 132.0 149.054596 98.0 153.092102 133.0 197.1194 165.0 215.128906 999.0 231.358505 103.0 241.1091 226.0 259.119385 287.0 259.156494 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353673 PEPMASS=395.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 200.1202 Da; putative annotation: N/A; putative formula: C14H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353673 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353673 SCANS=32134 57.0336 148.0 59.012901 241.0 72.992104 133.0 73.028503 515.0 75.007698 999.0 79.956596 113.0 80.963997 111.0 83.049202 122.0 87.007896 115.0 87.044197 118.0 97.028397 133.0 99.044502 128.0 111.007896 106.0 139.0755 100.0 149.059998 99.0 163.075806 105.0 175.111893 104.0 187.112 128.0 189.127701 127.0 191.1082 128.0 199.113098 116.0 200.987396 174.0 201.128098 106.0 215.107498 136.0 219.102905 102.0 220.001007 387.0 229.123199 120.0 231.101898 105.0 231.139404 238.0 231.175903 136.0 243.104401 141.0 243.139008 148.0 245.118607 97.0 247.133408 126.0 257.15509 106.0 259.134399 111.0 275.128998 289.0 275.165192 190.0 287.128601 173.0 289.145905 108.0 307.155914 117.0 319.118713 221.0 319.154388 294.0 319.192413 102.0 333.134888 98.0 351.14151 103.0 351.181702 253.0 363.146393 180.0 395.068298 103.0 395.176086 968.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353674 PEPMASS=301.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_B2:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353674 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353674 SCANS=32135 50.8643 63.0 56.543701 67.0 59.0131 214.0 71.013199 159.0 71.049301 72.0 73.171501 74.0 84.424896 69.0 85.368896 72.0 86.641296 68.0 86.874298 75.0 89.023804 236.0 99.008301 108.0 109.030602 88.0 113.0242 97.0 113.060799 160.0 121.029602 999.0 138.032501 108.0 161.046204 115.0 301.129303 227.0 301.163391 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353675 PEPMASS=287.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 138.0188 Da; putative annotation: N/A; putative formula: C2H7N2O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095654:Liver_PQC_HILICneg:scan:12317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353675 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353675 SCANS=32136 43.019001 41.0 52.143902 34.0 59.014 335.0 71.014198 136.0 73.0299 88.0 85.029999 78.0 87.008698 34.0 101.024498 333.0 113.025101 133.0 131.035507 69.0 135.505402 32.0 146.370499 29.0 221.067001 999.0 243.049194 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353676 PEPMASS=156.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Hydroxyproline - 30.0 eV (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:43_b1t4_wt:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353676 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353676 SCANS=32137 68.049599 27.0 79.463097 12.0 84.044502 999.0 84.084396 21.0 94.029198 49.0 96.968597 20.0 110.023903 84.0 112.039398 197.0 117.879204 14.0 156.029404 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353677 PEPMASS=362.941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 181.8697 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097032_n:scan:101 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353677 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353677 SCANS=32138 59.012299 235.0 59.474499 87.0 63.754799 74.0 71.012398 259.0 72.991501 124.0 73.027901 188.0 75.007202 233.0 80.915199 83.0 85.027901 254.0 87.007103 157.0 89.022903 262.0 92.926804 102.0 94.979401 93.0 96.958801 402.0 99.007103 115.0 101.022903 344.0 103.001801 77.0 105.017899 150.0 111.008003 103.0 112.9841 83.0 113.023102 227.0 118.939903 81.0 119.033401 102.0 129.017899 121.0 130.982498 257.0 131.034195 103.0 136.938904 215.0 137.034393 75.0 139.039001 87.0 142.994995 151.0 158.977402 999.0 161.044495 177.0 163.059906 146.0 165.039505 76.0 176.900101 160.0 179.055603 110.0 180.912796 108.0 200.931503 385.0 202.944504 96.0 221.066193 272.0 226.966003 232.0 228.9272 180.0 242.944199 91.0 254.943802 105.0 266.89859 185.0 272.953705 147.0 278.844604 131.0 283.663513 88.0 294.895996 137.0 362.985504 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353678 PEPMASS=898.653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 737.6078 Da; putative annotation: N/A; putative formula: C47H75N7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SPC-WM_n:scan:6769 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353678 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353678 SCANS=32139 78.958099 52.0 83.013 25.0 85.028603 67.0 89.023598 999.0 95.012802 55.0 97.520103 26.0 100.441498 26.0 101.016296 51.0 101.023598 886.0 113.023499 476.0 119.026604 27.0 119.034203 271.0 122.625999 27.0 131.033905 57.0 143.033997 103.0 149.044495 41.0 152.994797 81.0 161.044098 31.0 179.054596 47.0 239.238403 68.0 280.264587 160.0 281.247986 53.0 305.023804 39.0 305.059509 62.0 308.258911 66.0 361.310089 66.0 363.3638 135.0 391.358002 40.0 393.374207 141.0 409.367096 75.0 434.398407 114.0 529.360413 33.0 552.866089 33.0 672.502625 38.0 672.630493 540.0 690.636597 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353679 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 40.9788 Da; putative annotation: N/A; putative formula: CNO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC6_MSMS_100_300:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353679 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353679 SCANS=32140 51.3311 36.0 55.223701 34.0 57.061199 32.0 57.974701 52.0 61.987301 83.0 65.039001 80.0 75.0233 92.0 79.956802 79.0 81.605698 38.0 93.034302 999.0 121.029602 556.0 121.066597 51.0 149.062195 50.0 150.056198 92.0 158.846802 193.0 193.049698 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353680 PEPMASS=839.714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.6688 Da; putative annotation: N/A; putative formula: C48H86O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:677_SFG-WM_n:scan:7200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353680 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353680 SCANS=32141 78.958099 89.0 79.876999 27.0 80.013496 27.0 83.012604 51.0 85.028603 98.0 85.385002 31.0 87.0075 33.0 88.039497 45.0 89.023499 999.0 89.028099 21.0 95.012703 63.0 101.023399 807.0 101.030998 61.0 101.118698 28.0 113.023399 380.0 119.033997 214.0 131.242996 35.0 140.011398 31.0 143.034302 89.0 152.995102 61.0 159.056198 28.0 161.045197 31.0 168.042007 159.0 239.237396 75.0 275.836609 29.0 278.247803 41.0 280.263885 219.0 283.264496 39.0 290.250214 38.0 305.041595 88.0 308.258606 55.0 340.955505 33.0 351.362915 175.0 379.357513 40.0 381.373505 35.0 396.742493 28.0 397.370087 65.0 422.400787 76.0 434.290192 42.0 438.782715 31.0 446.929688 39.0 660.627319 316.0 839.69751 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353681 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 124.0888 Da; putative annotation: N/A; putative formula: C8H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_C6:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353681 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353681 SCANS=32142 54.091202 73.0 59.0131 999.0 64.393501 64.0 71.013199 101.0 72.992302 101.0 73.0289 108.0 79.152702 73.0 83.013298 252.0 83.049599 82.0 85.0289 145.0 87.044601 207.0 97.0653 88.0 99.0448 111.0 101.449501 73.0 105.199799 72.0 115.039597 193.0 123.081802 77.0 125.060501 85.0 125.097099 104.0 149.097595 124.0 157.087708 89.0 167.107803 192.0 171.102203 631.0 183.103104 132.0 185.118103 118.0 186.067993 111.0 193.122894 161.0 211.098099 146.0 211.134399 159.0 213.113602 89.0 219.497192 91.0 229.144608 357.0 231.125397 110.0 237.112 405.0 255.124695 211.0 273.134705 488.0 273.172089 222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353682 PEPMASS=219.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 37.9424 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1704_Ld1s_plus_ABX_spleen_P79_2_20200815120521:scan:62 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353682 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353682 SCANS=32143 57.0294 185.0 59.008598 135.0 64.4412 98.0 66.983597 89.0 67.100403 94.0 70.226303 86.0 71.008301 999.0 73.024498 179.0 74.0196 136.0 78.954803 727.0 82.640503 82.0 83.009903 303.0 85.007004 186.0 85.026199 232.0 85.633499 86.0 89.021599 433.0 96.968399 92.0 99.007797 411.0 111.007797 321.0 112.987099 548.0 114.3535 105.0 115.019798 577.0 127.050301 234.0 129.018494 481.0 131.045395 137.0 135.030197 339.0 142.997604 141.0 145.060898 377.0 151.025497 303.0 157.030197 394.0 157.076401 112.0 169.045898 160.0 178.448395 102.0 181.071396 101.0 187.041306 329.0 196.908203 100.0 219.0672 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353683 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 268.1106 Da; putative annotation: N/A; putative formula: C10H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_071:scan:3378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353683 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353683 SCANS=32144 50.663399 132.0 57.034401 584.0 59.013599 999.0 71.013496 182.0 71.050201 146.0 72.993202 227.0 73.029297 457.0 83.050003 191.0 85.028999 218.0 87.008797 247.0 87.045097 170.0 95.050201 136.0 96.959198 185.0 97.028999 141.0 99.009003 124.0 99.045998 141.0 109.065598 170.0 111.045303 144.0 111.080299 175.0 113.024399 118.0 116.928398 163.0 121.066498 128.0 123.082703 122.0 125.026299 135.0 125.061096 178.0 135.081696 197.0 149.098801 121.0 151.075806 126.0 159.119095 116.0 187.113297 154.0 191.106995 140.0 269.192413 125.0 285.116486 112.0 287.205414 229.0 331.193115 169.0 357.202087 119.0 375.167206 149.0 419.178314 171.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353684 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 208.1103 Da; putative annotation: N/A; putative formula: C12H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353684 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353684 SCANS=32145 57.033699 207.0 59.012798 451.0 71.012802 289.0 72.992104 631.0 73.028503 438.0 75.007698 412.0 81.033897 113.0 83.013 129.0 83.049301 159.0 85.028503 376.0 87.007797 453.0 87.044403 123.0 89.023201 130.0 95.049004 128.0 97.028603 233.0 99.008003 137.0 99.044296 258.0 101.023399 225.0 109.028603 118.0 109.064796 139.0 111.044296 224.0 113.023499 203.0 113.0597 161.0 115.039299 133.0 121.064903 115.0 123.043999 166.0 123.080597 126.0 125.023697 157.0 125.059998 316.0 127.0392 179.0 137.059204 136.0 139.038895 137.0 141.054794 117.0 147.080597 110.0 151.075302 135.0 153.054794 153.0 155.034607 141.0 161.060593 103.0 161.096298 102.0 165.056 135.0 177.091797 125.0 179.070999 142.0 207.102203 168.0 213.067307 152.0 218.691299 229.0 218.718002 572.0 221.082397 107.0 303.15799 177.0 367.140198 153.0 403.154388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353685 PEPMASS=461.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""3,4-DIHYDROXYPHENYLGLYCOL"" (delta mass: 292.2763 Da; putative annotation: N/A; putative formula: C20H36O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T18_Final:scan:13565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353685 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353685 SCANS=32146 54.567402 50.0 55.8372 59.0 59.207802 52.0 64.6222 63.0 66.295998 74.0 72.388199 67.0 91.913696 132.0 103.9048 72.0 121.968002 61.0 129.562897 62.0 132.338806 66.0 141.055298 82.0 151.039795 161.0 172.030594 77.0 177.843201 74.0 189.931305 93.0 195.0298 108.0 262.694489 77.0 278.566711 72.0 280.555115 71.0 300.027496 86.0 384.485687 77.0 415.321503 999.0 416.326111 301.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353686 PEPMASS=453.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 290.1163 Da; putative annotation: N/A; putative formula: C17H22S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353686 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353686 SCANS=32147 57.033699 441.0 59.012901 461.0 64.347 175.0 71.012802 376.0 72.992302 683.0 73.028603 568.0 73.445 153.0 75.007797 265.0 80.964401 198.0 85.028503 415.0 87.007896 679.0 95.048599 164.0 97.028503 421.0 99.044296 388.0 101.023804 281.0 107.049202 192.0 109.064796 238.0 111.044197 339.0 113.023697 339.0 115.039101 157.0 116.579002 157.0 121.065002 188.0 123.044403 220.0 125.059502 216.0 130.141098 182.0 135.044403 375.0 135.080704 295.0 137.022598 212.0 137.060806 322.0 139.039505 217.0 151.076004 278.0 162.259003 199.0 165.054993 207.0 179.071198 300.0 187.078003 163.0 209.062103 175.0 215.068604 166.0 215.1064 236.0 219.068695 160.0 219.104507 225.0 219.797104 999.0 229.120605 204.0 235.098999 170.0 259.131897 238.0 265.537689 182.0 275.130188 174.0 289.112396 177.0 407.176788 338.0 421.15509 181.0 453.148804 934.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353687 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 43.021 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353687 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353687 SCANS=32148 59.012798 316.0 60.016102 93.0 69.816002 23.0 71.012802 110.0 72.016197 42.0 72.991898 25.0 74.023697 210.0 75.007698 306.0 76.0112 104.0 82.0289 41.0 85.028198 67.0 86.023598 55.0 86.0317 61.0 87.007599 74.0 88.011002 35.0 89.017097 32.0 89.023399 763.0 90.0214 27.0 90.026802 354.0 91.930199 35.0 94.028603 29.0 99.007797 140.0 100.0112 143.0 119.049202 106.0 129.018204 194.0 130.021698 277.0 137.471603 27.0 142.022003 51.0 147.956696 253.0 147.968796 44.0 148.075806 32.0 148.966507 32.0 159.028107 33.0 160.032196 92.0 161.047501 365.0 163.039398 161.0 164.070602 148.0 165.054596 30.0 168.014496 123.0 176.070999 288.0 177.039703 131.0 178.042892 323.0 191.946198 61.0 194.081207 403.0 196.054306 31.0 202.043304 85.0 204.267807 25.0 220.059204 35.0 238.0242 32.0 238.067307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353688 PEPMASS=545.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 384.143 Da; putative annotation: N/A; putative formula: C19H28O4S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_15:scan:2214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353688 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353688 SCANS=32149 57.0336 129.0 59.012699 169.0 69.033203 74.0 71.012802 114.0 72.991997 208.0 73.028702 474.0 75.007698 115.0 78.957802 236.0 79.956398 575.0 80.964104 999.0 83.012497 130.0 85.028297 210.0 87.007698 125.0 87.0438 96.0 94.979797 76.0 95.048897 109.0 97.028397 224.0 99.007599 203.0 101.022903 141.0 103.002296 98.0 109.028603 112.0 109.065002 89.0 111.007599 118.0 111.044098 128.0 113.023499 186.0 115.038399 96.0 116.927399 102.0 121.0644 94.0 123.0439 149.0 125.023499 164.0 127.039299 90.0 135.044296 97.0 135.0802 75.0 137.059494 75.0 139.039398 128.0 141.018005 82.0 143.0336 98.0 151.075302 104.0 153.055099 89.0 163.074905 151.0 165.054001 94.0 191.070801 84.0 201.090698 87.0 201.442001 78.0 219.529907 216.0 219.555801 259.0 293.094299 75.0 303.160492 103.0 501.140503 102.0 545.164185 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353689 PEPMASS=231.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 98.0841 Da; putative annotation: N/A; putative formula: C5H10N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:blank01_neg:scan:4121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353689 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353689 SCANS=32150 57.3405 65.0 57.378601 66.0 59.013302 106.0 59.260101 76.0 65.984703 69.0 69.416199 66.0 74.936699 67.0 75.407997 75.0 79.685303 82.0 80.981598 73.0 90.454697 65.0 99.008797 128.0 99.925797 95.0 103.761101 65.0 114.967903 87.0 115.040001 135.0 118.457298 69.0 123.081596 194.0 130.962097 73.0 140.947601 117.0 143.072098 90.0 151.076401 264.0 156.942001 364.0 158.933502 99.0 169.087006 276.0 169.197403 66.0 175.248306 76.0 179.944901 72.0 180.989395 346.0 184.950302 172.0 184.973801 210.0 187.0979 122.0 210.894608 62.0 213.076797 353.0 230.944794 71.0 230.986298 543.0 231.087097 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353690 PEPMASS=353.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 160.1622 Da; putative annotation: N/A; putative formula: C13H20O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC62:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353690 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353690 SCANS=32151 59.012199 316.0 63.316502 35.0 64.839104 37.0 68.054298 35.0 69.858398 39.0 71.0121 267.0 71.048401 42.0 73.027901 287.0 74.431198 36.0 75.007004 74.0 75.361504 33.0 85.028 355.0 86.513901 37.0 88.142502 35.0 91.9058 76.0 99.007004 68.0 99.924202 192.0 101.059303 47.0 113.022697 505.0 113.059097 100.0 115.919197 58.0 116.927002 478.0 125.7714 42.0 134.893494 56.0 136.232498 39.0 139.074905 57.0 143.070007 222.0 156.055801 43.0 175.024094 191.0 177.127502 999.0 178.1306 51.0 191.1866 42.0 197.072693 197.0 205.1073 514.0 219.615295 38.0 236.113602 50.0 241.063904 62.0 263.002411 95.0 340.636902 50.0 352.998993 173.0 353.069885 420.0 353.15979 732.0 353.197815 486.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353691 PEPMASS=495.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 128.0315 Da; putative annotation: N/A; putative formula: C6H10O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353691 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353691 SCANS=32152 59.0131 47.0 71.013298 161.0 75.910698 46.0 82.523399 42.0 85.029297 52.0 89.0243 75.0 91.828903 36.0 93.6903 42.0 113.024399 61.0 117.034798 87.0 125.024399 76.0 126.468597 38.0 133.029602 143.0 134.037399 968.0 135.045197 103.0 136.016602 79.0 137.023697 77.0 138.504593 44.0 139.765793 40.0 145.0298 53.0 147.045105 138.0 148.052704 98.0 149.060699 165.0 158.036697 40.0 160.016495 281.0 161.024094 244.0 173.061203 52.0 174.016693 148.0 174.031494 72.0 175.039902 374.0 176.047897 588.0 177.018707 106.0 177.054398 56.0 178.027603 107.0 191.071701 379.0 193.049896 524.0 205.414093 47.0 207.065994 126.0 220.0383 134.0 235.061493 756.0 265.072113 152.0 275.901215 43.0 295.081696 154.0 319.103699 294.0 324.126709 47.0 459.146088 210.0 495.083893 71.0 495.150604 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353692 PEPMASS=439.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 228.0789 Da; putative annotation: N/A; putative formula: C14H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353692 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353692 SCANS=32153 57.0336 212.0 59.012901 413.0 71.012802 249.0 72.992104 482.0 73.028503 651.0 75.007698 213.0 83.012802 143.0 83.049202 165.0 85.028397 240.0 87.007797 215.0 87.044098 216.0 95.0494 172.0 97.028503 254.0 99.044098 257.0 101.023201 179.0 111.0439 220.0 113.023399 184.0 121.065399 135.0 123.044296 255.0 125.023499 143.0 127.0392 150.0 135.044296 138.0 137.060196 150.0 147.0811 141.0 163.075607 143.0 165.054703 157.0 171.080704 138.0 175.075394 154.0 177.055099 135.0 185.096802 132.0 189.0923 149.0 201.091202 168.0 203.106796 165.0 205.087006 138.0 215.108002 241.0 219.034393 572.0 229.124893 132.0 231.102997 193.0 243.1026 165.0 245.081802 151.0 245.118805 134.0 257.117615 176.0 275.129395 145.0 287.129395 166.0 301.144409 200.0 319.155914 163.0 363.145599 199.0 395.173615 152.0 407.133514 153.0 439.158112 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353693 PEPMASS=173.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 21.9845 Da; putative annotation: N/A; putative formula: C2H-2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353693 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353693 SCANS=32154 71.012199 80.0 73.028 118.0 77.013199 70.0 83.012497 88.0 85.028099 702.0 87.0439 59.0 89.0131 109.0 90.0084 104.0 91.028702 182.0 92.0243 114.0 93.033203 109.0 97.028099 297.0 101.022903 194.0 101.059196 42.0 103.015999 47.0 103.028702 64.0 103.951599 43.0 104.024002 56.0 105.044601 122.0 106.039803 248.0 107.024399 53.0 107.035103 53.0 111.0075 653.0 111.043999 71.0 111.079803 54.0 113.023102 66.0 116.024002 107.0 118.039803 107.0 119.024002 544.0 119.0327 65.0 129.017807 77.0 129.054398 93.0 130.039795 215.0 130.085495 58.0 131.035004 324.0 131.043396 58.0 132.055206 160.0 133.027603 68.0 133.0504 173.0 143.035095 115.0 145.050903 120.0 146.034897 999.0 146.046005 90.0 146.071106 157.0 158.046005 59.0 172.957306 43.0 173.032196 50.0 173.0457 706.0 173.067993 58.0 173.081299 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353694 PEPMASS=1009.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 830.5414 Da; putative annotation: N/A; putative formula: C46H70N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T27_Final:scan:13568 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353694 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353694 SCANS=32155 51.148399 61.0 51.435299 57.0 54.6315 55.0 59.0131 299.0 59.2854 56.0 64.930901 61.0 65.970596 71.0 71.013298 198.0 71.632896 67.0 85.029099 140.0 85.596199 73.0 89.024101 415.0 91.913002 139.0 91.915497 94.0 101.0242 358.0 112.985703 169.0 113.024498 116.0 115.920898 104.0 138.2005 66.0 144.369293 71.0 157.161896 77.0 161.045395 113.0 164.872406 73.0 166.779099 77.0 171.102707 199.0 176.235199 81.0 209.1185 85.0 255.233398 525.0 256.235992 124.0 268.180115 86.0 309.207214 97.0 327.217896 999.0 328.221405 214.0 397.1362 260.0 401.59079 74.0 415.145203 84.0 454.142212 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353695 PEPMASS=206.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol (delta mass: 55.0413 Da; putative annotation: N/A; putative formula: C3H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002513:Neg_Serum_ElAB12n2_30:scan:4820 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353695 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353695 SCANS=32156 59.012798 406.0 65.692497 48.0 66.183403 49.0 71.012604 119.0 73.028297 487.0 85.028198 72.0 87.007599 300.0 101.023399 103.0 115.039497 66.0 127.039299 75.0 131.0336 56.0 133.049606 76.0 140.280899 45.0 146.081207 999.0 147.084595 50.0 155.878906 43.0 161.0448 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353696 PEPMASS=241.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 61.9461 Da; putative annotation: N/A; putative formula: H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353696 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353696 SCANS=32157 55.017601 10.0 59.012501 435.0 71.012398 30.0 72.9916 12.0 73.028099 166.0 79.955902 232.0 80.963699 999.0 83.012299 28.0 87.007301 59.0 96.958603 958.0 99.007301 16.0 101.015999 13.0 101.023003 603.0 138.969299 45.0 150.969498 23.0 152.985397 13.0 161.043503 95.0 180.980301 335.0 241.002106 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353697 PEPMASS=495.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 270.09 Da; putative annotation: N/A; putative formula: C17H18O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353697 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353697 SCANS=32158 57.033199 164.0 59.012699 342.0 71.012802 163.0 72.991997 401.0 73.028503 348.0 73.763603 116.0 75.0075 341.0 78.957703 213.0 80.964302 266.0 83.0495 124.0 84.706902 132.0 85.028702 149.0 87.007698 406.0 97.028198 147.0 98.623199 128.0 113.023102 222.0 116.927902 144.0 118.523499 140.0 123.043602 202.0 125.060402 149.0 137.059799 175.0 142.875107 134.0 159.826004 138.0 160.841904 154.0 171.081406 128.0 177.090607 133.0 199.112595 133.0 199.977402 133.0 202.609894 133.0 213.090805 137.0 217.085403 146.0 219.741699 209.0 219.767395 587.0 245.083496 166.0 287.092285 158.0 303.1586 182.0 419.152191 188.0 428.516388 144.0 451.162811 225.0 495.150787 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353698 PEPMASS=659.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 156.0045 Da; putative annotation: N/A; putative formula: C10H4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:3839 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353698 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353698 SCANS=32159 111.010002 117.0 154.994003 87.0 161.045303 282.0 161.055893 35.0 179.055695 363.0 221.071106 196.0 231.053604 63.0 263.075287 101.0 263.085693 45.0 281.083588 116.0 319.104706 124.0 341.110901 167.0 383.120087 517.0 425.127991 258.0 555.152771 344.0 615.177185 896.0 641.287109 35.0 659.171997 999.0 659.212708 107.0 659.238281 410.0 659.282898 446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353699 PEPMASS=825.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.6119 Da; putative annotation: N/A; putative formula: C41H80N2O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:7543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353699 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353699 SCANS=32160 78.957901 67.0 80.458199 20.0 83.012901 40.0 85.028503 95.0 87.007698 60.0 89.016899 42.0 89.023399 999.0 89.028198 21.0 90.026901 64.0 95.012604 53.0 101.023399 901.0 101.031097 31.0 102.026703 63.0 113.0233 432.0 113.0317 29.0 113.281197 19.0 114.026703 48.0 119.033798 204.0 120.037498 27.0 131.034302 34.0 143.0336 75.0 149.044998 24.0 161.044495 46.0 168.042404 120.0 182.799896 20.0 223.834702 24.0 230.709595 21.0 238.223206 23.0 263.238007 21.0 279.237213 20.0 305.032898 69.0 363.363312 29.0 364.3638 20.0 379.905212 20.0 380.38681 28.0 381.373505 44.0 382.375793 32.0 406.403992 56.0 407.407288 46.0 445.674011 21.0 645.612671 24.0 663.647705 83.0 825.679626 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353700 PEPMASS=693.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 512.1318 Da; putative annotation: N/A; putative formula: C26H24O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:9709 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353700 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353700 SCANS=32161 54.590801 120.0 59.013199 999.0 66.032898 132.0 71.013199 553.0 75.640099 138.0 76.839203 136.0 77.207603 151.0 83.049797 724.0 89.024101 632.0 91.347298 166.0 91.913597 307.0 93.034401 161.0 101.544601 170.0 103.045097 144.0 109.029503 275.0 109.601097 149.0 111.165199 151.0 112.985497 223.0 121.029503 533.0 128.664398 173.0 135.246597 145.0 144.589706 154.0 147.045502 289.0 161.024704 195.0 169.013901 395.0 170.469193 167.0 175.039703 177.0 176.048203 195.0 181.050797 645.0 188.455795 160.0 189.055893 224.0 202.027298 255.0 203.035202 516.0 205.086395 166.0 208.037506 234.0 217.050293 239.0 235.061203 317.0 247.024704 268.0 261.040009 332.0 275.018585 187.0 278.980103 208.0 308.011414 176.0 352.490112 175.0 362.099792 190.0 432.938812 196.0 435.106812 166.0 511.121094 188.0 543.14978 307.0 557.708374 173.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353701 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 246.1263 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N8_neg_1:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353701 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353701 SCANS=32162 57.0336 227.0 59.012798 589.0 71.012901 180.0 72.991997 345.0 73.028503 264.0 78.918098 273.0 79.956398 243.0 80.915802 222.0 80.964302 378.0 83.049202 245.0 85.028503 341.0 87.007896 593.0 96.959297 299.0 97.028503 203.0 99.043999 204.0 107.0495 165.0 109.028702 159.0 109.064903 208.0 111.044197 257.0 113.023499 273.0 121.064697 212.0 123.044296 270.0 125.023598 208.0 125.059998 203.0 126.903999 233.0 127.039299 196.0 135.044098 188.0 137.059906 394.0 139.039001 225.0 139.075607 151.0 149.060196 185.0 151.0392 198.0 151.075607 243.0 163.075607 206.0 165.091705 172.0 177.091705 176.0 179.071198 153.0 189.091599 158.0 219.6577 160.0 229.123306 163.0 245.118301 155.0 255.139099 156.0 273.151093 212.0 299.128998 166.0 317.140015 223.0 361.165588 192.0 377.160095 181.0 379.138794 210.0 423.11261 738.0 423.177612 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353702 PEPMASS=191.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 55.9972 Da; putative annotation: N/A; putative formula: CN2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:7222 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353702 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353702 SCANS=32163 36.697102 34.0 44.513 37.0 50.0037 187.0 59.013599 112.0 64.001503 34.0 76.970901 340.0 78.008102 34.0 80.400597 34.0 80.762398 34.0 87.008102 275.0 87.146103 41.0 87.494698 61.0 105.456398 34.0 109.934898 109.0 111.010201 330.0 114.0103 591.0 119.036797 415.0 135.027405 160.0 136.053497 166.0 146.026596 404.0 146.061798 51.0 147.032806 999.0 147.059204 248.0 147.332794 51.0 147.547897 58.0 147.622696 37.0 148.034607 255.0 148.249405 51.0 162.030197 92.0 163.009705 139.0 164.031097 37.0 174.901596 523.0 175.042999 37.0 175.364197 41.0 175.485504 51.0 175.543198 41.0 175.574295 75.0 175.631699 116.0 175.993698 37.0 176.310898 78.0 176.900101 238.0 190.016296 615.0 190.036301 561.0 190.075394 143.0 190.229202 37.0 190.337799 95.0 190.716705 34.0 191.002396 163.0 191.020203 156.0 191.039597 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353703 PEPMASS=587.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose 1-phosphate (delta mass: 328.008 Da; putative annotation: N/A; putative formula: C13H4N4O7) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:P3C:scan:4129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353703 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353703 SCANS=32164 53.750301 26.0 55.548801 32.0 56.549099 25.0 57.828899 27.0 67.0373 26.0 67.483803 25.0 78.958801 631.0 95.502899 28.0 96.570602 25.0 96.969398 193.0 106.2136 25.0 138.979294 47.0 141.411606 31.0 173.455307 165.0 173.466095 123.0 173.477295 30.0 176.463303 26.0 180.906601 94.0 184.937607 28.0 198.917801 279.0 211.000702 101.0 240.928101 285.0 241.011307 110.0 252.927505 45.0 280.023102 55.0 282.936615 37.0 294.938507 69.0 312.94931 365.0 323.028412 271.0 342.95929 56.0 360.971405 165.0 381.97049 82.0 406.966614 70.0 424.976501 319.0 466.984802 31.0 587.029114 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353704 PEPMASS=335.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 166.0266 Da; putative annotation: N/A; putative formula: C8H6O4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_G2:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353704 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353704 SCANS=32165 85.152702 122.0 106.800697 122.0 109.0298 170.0 115.075203 117.0 124.7761 126.0 137.024796 205.0 150.506302 110.0 151.0401 137.0 160.650497 116.0 173.104507 141.0 192.211807 132.0 206.600998 133.0 245.081894 354.0 264.491211 137.0 289.072601 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353705 PEPMASS=726.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.13 Da; putative annotation: N/A; putative formula: C29H25NO8S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:5191 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353705 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353705 SCANS=32166 78.957901 56.0 83.012604 31.0 85.028297 62.0 87.007599 43.0 89.017197 23.0 89.023499 823.0 89.029999 22.0 95.013 35.0 101.023399 771.0 101.030998 36.0 113.023399 329.0 119.033897 176.0 131.033905 41.0 140.010498 43.0 143.033997 54.0 152.994293 20.0 161.044601 56.0 187.326401 14.0 196.037598 31.0 202.592606 15.0 213.245499 66.0 240.240799 17.0 244.226105 16.0 252.196503 14.0 265.252808 29.0 279.232605 102.0 280.235413 70.0 281.246796 89.0 282.250305 67.0 282.281189 27.0 283.262512 98.0 305.061401 23.0 305.207611 29.0 305.247986 839.0 305.279785 14.0 306.251404 999.0 307.254395 468.0 308.294403 85.0 419.2742 34.0 420.274994 16.0 436.279907 41.0 437.285095 70.0 438.285492 43.0 462.291809 21.0 546.517578 19.0 564.53363 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353706 PEPMASS=433.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 230.0579 Da; putative annotation: N/A; putative formula: C13H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RZM_BESC-133-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run590:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353706 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353706 SCANS=32167 68.9207 25.0 74.212303 20.0 93.034698 41.0 101.696602 20.0 111.201401 20.0 113.462799 22.0 117.034698 130.0 118.042397 25.0 119.050301 428.0 120.677696 21.0 121.029701 37.0 121.715897 21.0 145.029602 875.0 154.498795 24.0 163.004105 25.0 163.0401 175.0 173.499695 48.0 177.019302 39.0 202.078796 999.0 202.095901 59.0 202.101196 101.0 218.021896 33.0 219.030594 36.0 229.050797 55.0 242.058304 58.0 255.029495 59.0 269.212585 34.0 283.061188 96.0 284.070312 32.0 287.222687 61.0 293.044495 22.0 295.024597 26.0 306.052887 31.0 311.056 207.0 317.363708 22.0 373.108887 35.0 391.118011 83.0 433.129211 931.0 433.1633 32.0 433.259399 578.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353707 PEPMASS=224.808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 45.7522 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF_100NEG:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353707 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353707 SCANS=32168 68.928703 34.0 71.014099 584.0 73.029602 132.0 78.959198 32.0 79.957603 74.0 80.318398 38.0 81.220901 31.0 85.029701 159.0 89.024902 617.0 93.1567 32.0 95.014198 72.0 96.960403 156.0 98.897903 37.0 101.024902 403.0 113.025002 345.0 119.035698 223.0 124.008102 743.0 128.901306 56.0 131.035797 45.0 137.033096 35.0 141.868698 65.0 143.035507 72.0 143.865707 131.0 148.775299 47.0 148.785797 47.0 148.805603 47.0 148.816101 37.0 156.895996 54.0 162.839401 59.0 164.837204 428.0 166.834305 999.0 166.989807 43.0 166.997192 624.0 173.475906 43.0 178.835403 345.0 179.056595 76.0 185.431107 36.0 224.063004 102.0 224.808502 55.0 224.827301 52.0 224.956696 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353708 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 236.1051 Da; putative annotation: N/A; putative formula: C8H13N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353708 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353708 SCANS=32169 57.0336 279.0 59.012901 327.0 72.992203 366.0 73.028503 592.0 75.007698 203.0 85.028503 280.0 87.007797 371.0 87.044098 227.0 95.049202 171.0 97.028397 197.0 99.007896 193.0 99.044197 218.0 101.023499 202.0 111.008003 166.0 111.044197 200.0 113.059799 209.0 121.065102 180.0 123.044197 227.0 135.080902 172.0 137.059998 180.0 139.039093 166.0 147.080994 204.0 151.075897 202.0 163.076202 166.0 173.096893 173.0 175.075897 218.0 175.112 169.0 177.091904 237.0 189.091904 308.0 191.070908 170.0 191.107895 201.0 193.086304 199.0 203.107101 199.0 205.086899 243.0 217.086502 182.0 217.123001 194.0 219.102203 222.0 231.102203 187.0 231.139206 170.0 233.082001 173.0 233.117905 221.0 235.097595 163.0 249.1138 190.0 261.113403 204.0 275.129486 170.0 337.128906 236.0 369.156708 241.0 381.117615 177.0 413.140594 999.0 413.190704 227.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353709 PEPMASS=272.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 79.0424 Da; putative annotation: N/A; putative formula: C5H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353709 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353709 SCANS=32170 56.9538 27.0 59.012901 45.0 71.012703 53.0 74.023399 35.0 74.211899 27.0 79.5131 28.0 81.839302 29.0 84.044701 38.0 85.028603 45.0 88.039398 75.0 89.0233 98.0 96.044403 58.0 99.924797 110.0 109.016197 44.0 111.257797 31.0 113.035599 37.0 114.055099 50.0 117.0783 30.0 124.039803 101.0 125.023399 103.0 128.023895 64.0 128.034302 999.0 132.903305 34.0 142.050797 43.0 152.034393 66.0 154.0504 112.0 154.086502 130.0 166.087006 57.0 168.029694 280.0 168.065704 250.0 182.046005 74.0 182.064102 45.0 184.098099 38.0 184.116699 61.0 186.040207 39.0 192.066605 171.0 200.055801 81.0 210.076797 102.0 212.055695 221.0 220.391693 35.0 223.025208 36.0 228.107498 49.0 236.056702 61.0 254.067093 262.0 271.227814 41.0 272.046295 56.0 272.077515 198.0 272.121796 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353710 PEPMASS=553.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pro-Glu (delta mass: 310.1324 Da; putative annotation: N/A; putative formula: C10H24N4O3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092258:1:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353710 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353710 SCANS=32171 64.278297 86.0 65.753998 87.0 79.499001 85.0 84.044403 102.0 100.498199 79.0 101.456596 78.0 102.054802 98.0 103.730499 86.0 111.018799 179.0 113.070999 128.0 114.055099 649.0 127.785797 80.0 128.0345 999.0 181.097107 158.0 199.108093 582.0 212.232895 85.0 217.061295 195.0 243.098694 119.0 300.1362 124.0 509.528107 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353711 PEPMASS=856.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 677.6334 Da; putative annotation: N/A; putative formula: C44H79N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353711 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353711 SCANS=32172 71.012703 43.0 89.023399 141.0 101.023499 79.0 113.023697 42.0 119.034302 69.0 131.034393 12.0 143.0345 29.0 161.045303 49.0 179.055893 95.0 367.357605 11.0 648.630798 39.0 810.684875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353712 PEPMASS=351.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 126.0238 Da; putative annotation: N/A; putative formula: C6H7OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353712 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353712 SCANS=32173 57.033501 130.0 59.012798 367.0 71.012901 370.0 72.992104 155.0 73.028397 92.0 75.007797 560.0 80.964104 88.0 85.028503 925.0 87.007698 356.0 89.0233 99.0 95.012901 127.0 96.959099 75.0 97.028397 76.0 99.007698 324.0 100.039299 72.0 101.023499 106.0 102.947899 191.0 103.002701 85.0 103.919197 79.0 111.007797 78.0 111.044098 82.0 112.039597 133.0 113.023499 999.0 115.002502 84.0 117.018303 74.0 118.942703 79.0 122.060097 87.0 124.039497 108.0 129.0186 188.0 138.055099 89.0 143.034103 99.0 146.937897 351.0 174.877899 97.0 175.075897 86.0 176.107498 74.0 177.076202 244.0 190.928207 83.0 202.071793 70.0 218.868393 71.0 219.1138 78.0 220.097595 93.0 306.098694 74.0 307.094788 72.0 349.102814 75.0 350.090088 83.0 350.099701 80.0 350.145996 73.0 351.073486 102.0 351.086212 138.0 351.121887 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353713 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 256.1106 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353713 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353713 SCANS=32174 57.0336 153.0 59.013 349.0 71.013 227.0 72.992401 404.0 73.028503 406.0 75.007797 247.0 83.049301 131.0 85.028503 214.0 87.007797 341.0 95.0494 131.0 97.028702 268.0 99.007896 160.0 99.044502 182.0 101.023399 160.0 107.049698 148.0 109.028397 147.0 111.008003 129.0 111.044197 186.0 113.023903 110.0 115.039001 141.0 116.927696 117.0 121.064796 125.0 123.044296 185.0 125.023598 127.0 125.059799 155.0 133.065201 107.0 135.044998 135.0 137.060394 102.0 139.039505 186.0 151.040298 113.0 151.076004 112.0 153.055298 117.0 157.050003 120.0 163.0755 138.0 165.055206 139.0 175.076202 131.0 177.055496 107.0 179.070206 100.0 187.076294 110.0 189.091293 103.0 201.091797 116.0 220.714996 380.0 229.126099 106.0 231.101807 121.0 243.102402 116.0 255.103806 101.0 257.115601 98.0 273.148987 100.0 299.12851 113.0 481.171295 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353714 PEPMASS=416.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 79.8718 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353714 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353714 SCANS=32175 60.1824 53.0 70.337997 58.0 78.865799 50.0 79.275002 70.0 80.963898 551.0 90.029099 56.0 99.924698 159.0 100.932602 244.0 115.919403 804.0 116.927299 999.0 118.684402 54.0 121.202103 59.0 122.481697 72.0 122.9748 221.0 124.198097 68.0 141.018494 92.0 142.9366 58.0 142.943497 126.0 152.985703 113.0 156.959198 204.0 164.895004 156.0 168.959198 76.0 170.937805 73.0 190.964996 191.0 198.319595 54.0 212.314606 62.0 220.961807 224.0 220.977798 265.0 220.988297 100.0 220.997299 81.0 221.006699 104.0 225.007294 115.0 245.043198 90.0 251.903397 67.0 290.062012 60.0 290.928192 167.0 342.949402 75.0 368.960114 203.0 386.172791 61.0 416.981995 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353715 PEPMASS=323.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 88.0311 Da; putative annotation: N/A; putative formula: C7H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_27:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353715 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353715 SCANS=32176 66.1866 17.0 78.957703 67.0 79.957802 22.0 85.028297 23.0 93.033401 42.0 112.984398 43.0 117.033203 595.0 119.048897 339.0 145.028397 999.0 161.023605 71.0 172.603699 26.0 174.9552 25.0 177.054794 865.0 185.023804 94.0 185.201996 30.0 186.940002 262.0 189.0186 54.0 198.030396 25.0 216.988495 35.0 217.050507 81.0 247.076401 89.0 254.927002 109.0 255.106003 59.0 284.953888 23.0 289.124115 21.0 291.065491 50.0 312.15979 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353716 PEPMASS=306.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Methylimidazo[1,2-a]pyrimidin-5(1H)-one (delta mass: 158.0699 Da; putative annotation: N/A; putative formula: C7H6N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_blk_extraction_03:scan:3819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353716 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353716 SCANS=32177 50.240898 67.0 53.877201 63.0 58.104198 67.0 65.0131 285.0 66.008499 511.0 67.415497 65.0 77.811501 60.0 79.992996 72.0 82.039703 139.0 90.008499 133.0 92.0242 142.0 106.039803 999.0 107.035202 278.0 107.042702 125.0 114.563599 72.0 120.055 96.0 120.963203 82.0 121.050499 108.0 130.039597 100.0 131.035004 187.0 132.055206 89.0 133.0504 96.0 144.925095 76.0 146.046097 100.0 157.051407 112.0 159.066299 129.0 165.723694 76.0 171.066803 85.0 172.061096 119.0 196.062698 102.0 199.074402 123.0 210.079407 129.0 211.076294 90.0 214.086197 80.0 216.991302 75.0 223.074402 141.0 237.093094 131.0 240.102203 143.0 264.101807 119.0 266.988708 76.0 279.112915 288.0 306.120789 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353717 PEPMASS=404.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 62.9872 Da; putative annotation: N/A; putative formula: H2NOP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_61_11:scan:8889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353717 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353717 SCANS=32178 56.048401 88.0 56.6521 85.0 59.0126 225.0 61.987202 113.0 68.837097 208.0 71.012703 95.0 74.499397 88.0 76.468803 87.0 82.382896 79.0 86.337799 86.0 89.023399 706.0 89.581902 79.0 94.924103 108.0 100.039398 401.0 101.023399 94.0 101.844902 86.0 119.034103 212.0 128.034698 999.0 142.0504 177.0 150.415695 96.0 162.838699 163.0 179.055801 784.0 188.056503 184.0 206.978699 93.0 218.0383 92.0 221.066101 164.0 236.397598 138.0 261.702911 92.0 323.801788 104.0 330.232788 86.0 348.321411 97.0 350.728699 83.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353718 PEPMASS=377.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 34.0634 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T0.40.WWC4_neg:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353718 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353718 SCANS=32179 81.033798 80.0 85.029099 134.0 101.023697 272.0 113.025002 118.0 119.035103 207.0 143.035294 132.0 149.044907 100.0 161.046295 206.0 163.039902 84.0 173.047104 90.0 175.033401 82.0 179.054306 173.0 181.050903 165.0 329.158691 378.0 331.1716 314.0 343.129913 80.0 375.166595 829.0 376.170105 469.0 377.180389 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353719 PEPMASS=549.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 312.1731 Da; putative annotation: N/A; putative formula: C13H24N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ167_neg_1:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353719 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353719 SCANS=32180 57.033501 364.0 59.012699 434.0 71.012703 200.0 71.049004 119.0 72.991997 326.0 73.028397 328.0 79.9561 145.0 80.915703 159.0 83.049202 138.0 85.028198 136.0 87.007401 284.0 87.0439 150.0 91.859901 108.0 95.049301 122.0 96.9589 329.0 97.064796 150.0 99.043999 162.0 109.064903 131.0 111.043098 147.0 111.080704 103.0 113.023201 163.0 113.059898 123.0 113.744003 131.0 115.038902 134.0 116.9272 261.0 121.066002 99.0 121.689499 117.0 123.0802 184.0 125.023201 151.0 125.059998 132.0 127.0392 123.0 137.059799 244.0 139.039001 132.0 163.0755 131.0 189.089905 147.0 225.198807 264.0 259.138214 120.0 261.9776 116.0 329.176392 145.0 373.239105 142.0 417.226715 157.0 420.422607 128.0 461.263397 113.0 505.238312 191.0 531.224426 148.0 549.207214 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353720 PEPMASS=403.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 226.0843 Da; putative annotation: N/A; putative formula: C11H14O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ94_neg_1:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353720 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353720 SCANS=32181 57.033699 231.0 59.012901 627.0 71.012901 258.0 72.992203 594.0 73.028603 308.0 75.007797 190.0 78.621399 142.0 79.956596 186.0 80.963997 325.0 85.028603 346.0 87.007797 586.0 89.036201 157.0 89.817299 147.0 96.959198 468.0 99.044403 264.0 101.023201 203.0 109.064499 167.0 113.0233 191.0 123.044197 336.0 135.081604 195.0 137.059296 196.0 153.054703 195.0 165.054092 169.0 165.091797 209.0 177.091095 181.0 181.086395 154.0 219.4608 409.0 219.486893 772.0 225.075195 197.0 225.959595 184.0 253.219101 172.0 297.133087 195.0 303.156586 266.0 303.901794 189.0 315.131989 339.0 341.125305 303.0 359.122406 283.0 403.074402 381.0 403.126312 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353721 PEPMASS=475.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 282.1617 Da; putative annotation: N/A; putative formula: C19H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:3960 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353721 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353721 SCANS=32182 52.1096 88.0 52.9338 107.0 54.983101 93.0 59.0126 185.0 69.248901 849.0 71.012604 110.0 72.991898 175.0 74.305 95.0 75.0075 181.0 83.048897 147.0 87.0075 356.0 87.042801 93.0 95.049103 146.0 96.778603 324.0 97.028 148.0 109.028198 174.0 119.773003 91.0 125.023003 102.0 135.080505 91.0 148.908096 97.0 151.111206 299.0 211.074005 98.0 215.011307 115.0 219.138794 190.0 284.143707 124.0 299.166107 180.0 312.555298 116.0 367.194214 166.0 369.206604 142.0 371.186005 205.0 383.187103 353.0 385.203705 168.0 413.195801 932.0 431.205811 187.0 447.201385 319.0 457.187195 999.0 466.620697 98.0 475.196411 942.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353722 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_B11:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353722 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353722 SCANS=32183 55.364498 45.0 56.8871 59.0 57.033699 97.0 59.0131 999.0 62.187199 48.0 62.783501 51.0 69.643799 47.0 71.013 99.0 71.049599 80.0 72.992599 79.0 73.0289 93.0 81.565598 57.0 83.013298 124.0 83.049599 84.0 85.028999 154.0 87.0448 241.0 91.917702 128.0 96.418297 61.0 97.065399 102.0 100.863297 60.0 115.040199 197.0 125.061501 101.0 137.061096 79.0 137.096893 74.0 141.092102 74.0 149.097397 80.0 159.103104 88.0 167.108398 109.0 171.1026 254.0 185.118607 61.0 186.066895 75.0 193.1241 71.0 211.098907 74.0 211.134003 92.0 229.143906 136.0 231.125198 118.0 237.113297 158.0 238.326904 66.0 253.109497 66.0 255.124496 83.0 273.134796 326.0 273.170685 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353723 PEPMASS=313.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 93.0174 Da; putative annotation: N/A; putative formula: H3N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353723 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353723 SCANS=32184 59.0135 268.0 61.988602 440.0 71.017197 274.0 73.0289 60.0 89.024902 176.0 91.055801 999.0 101.025597 421.0 110.025597 146.0 119.033997 254.0 130.083405 53.0 135.044907 324.0 153.032196 921.0 155.036102 232.0 157.108795 58.0 313.104797 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353724 PEPMASS=301.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 42.0919 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353724 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353724 SCANS=32185 59.012798 43.0 71.012802 17.0 78.958 353.0 89.023399 999.0 89.028503 18.0 89.0298 27.0 93.097 14.0 96.959 36.0 96.968597 96.0 101.023102 26.0 105.018303 31.0 118.049599 24.0 118.929497 24.0 119.033997 231.0 120.9272 30.0 128.034195 21.0 131.081497 42.0 138.018494 21.0 139.022202 16.0 142.982498 32.0 145.060501 20.0 146.044907 18.0 148.966904 16.0 148.978806 18.0 156.998505 153.0 157.011795 18.0 164.943802 23.0 164.957199 22.0 165.040497 22.0 171.014694 59.0 172.992996 29.0 173.104294 70.0 181.071198 65.0 187.009506 82.0 189.087296 21.0 193.070801 17.0 210.968704 169.0 211.082199 371.0 211.105194 20.0 217.013199 37.0 228.979706 18.0 232.930603 21.0 233.015701 22.0 241.011993 85.0 254.865494 30.0 254.967499 21.0 259.022095 41.0 282.866211 17.0 282.987 19.0 301.0336 125.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353725 PEPMASS=855.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 676.187 Da; putative annotation: N/A; putative formula: C21H38N6O15P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS4572:S1:scan:3147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353725 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353725 SCANS=32186 71.012299 138.0 73.981598 13.0 85.027901 16.0 87.007301 13.0 89.022903 234.0 89.918297 18.0 101.023003 97.0 113.023003 82.0 119.033501 103.0 131.0336 13.0 143.033707 31.0 149.044205 10.0 161.044296 35.0 178.008301 16.0 179.055206 178.0 191.016296 14.0 192.023895 46.0 192.995804 15.0 193.031693 41.0 208.019608 42.0 210.0345 20.0 223.042892 212.0 225.058502 48.0 241.053604 34.0 402.845215 13.0 403.106995 999.0 404.110199 72.0 405.122803 17.0 437.09491 17.0 809.237488 386.0 810.237915 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353726 PEPMASS=505.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactulose - 30.0 eV (delta mass: 164.0624 Da; putative annotation: N/A; putative formula: C13H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T30_Final:scan:8040 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353726 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353726 SCANS=32187 59.0131 60.0 59.702301 30.0 60.7388 34.0 70.630501 31.0 71.013199 31.0 73.122398 33.0 82.893204 29.0 89.0243 41.0 91.031197 34.0 91.7183 30.0 91.913101 45.0 101.024399 69.0 105.3797 31.0 121.577301 30.0 123.008102 38.0 125.024399 123.0 127.011703 29.0 135.045105 138.0 145.8479 33.0 161.024307 999.0 161.031006 46.0 161.060699 836.0 161.066895 65.0 162.027695 79.0 162.063995 71.0 165.055801 70.0 169.014206 249.0 174.696106 33.0 187.039795 216.0 191.056503 64.0 203.071106 251.0 217.419098 32.0 270.989594 41.0 275.019104 37.0 298.220215 32.0 300.027008 72.0 301.034912 38.0 310.143707 38.0 322.980499 50.0 323.092987 123.0 325.107788 252.0 327.123505 43.0 352.481812 33.0 355.118805 39.0 392.036987 48.0 420.552704 33.0 433.98999 33.0 434.021606 35.0 435.104492 38.0 457.183289 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353727 PEPMASS=487.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 292.2027 Da; putative annotation: N/A; putative formula: C12H29N4O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS0_OLD_NEG:scan:4991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353727 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353727 SCANS=32188 57.0331 61.0 59.012402 57.0 71.012299 80.0 71.377098 38.0 78.957802 50.0 83.049103 39.0 89.023804 43.0 97.064903 96.0 99.924202 54.0 106.327698 47.0 114.741898 39.0 114.957901 43.0 120.8974 39.0 123.080101 85.0 125.095497 381.0 127.110497 47.0 128.469696 41.0 139.111496 46.0 141.090607 75.0 181.122299 60.0 183.101501 48.0 187.096207 190.0 202.502808 43.0 225.112396 226.0 243.123993 105.0 247.204498 56.0 261.133209 117.0 265.218292 78.0 291.194611 79.0 309.207214 103.0 327.217194 151.0 345.227692 171.0 349.199707 162.0 367.209412 999.0 419.264801 566.0 469.23999 217.0 487.247101 239.0 487.308289 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353728 PEPMASS=335.898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 107.9354 Da; putative annotation: N/A; putative formula: CH2P2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_Valencia_Ac10L_2_TP6i:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353728 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353728 SCANS=32189 70.029701 234.0 79.9571 34.0 80.965103 222.0 92.4702 11.0 102.001602 40.0 111.694298 13.0 112.918999 28.0 112.937103 107.0 114.019096 39.0 120.012199 269.0 143.901398 17.0 144.909103 310.0 148.007095 999.0 148.017303 18.0 164.001907 15.0 176.880905 40.0 183.955994 17.0 191.997604 70.0 211.951401 157.0 218.300201 37.0 227.963699 113.0 235.195908 13.0 243.863098 37.0 263.913086 206.0 291.908203 209.0 335.898102 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353729 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 28.9788 Da; putative annotation: N/A; putative formula: NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_H9:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353729 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353729 SCANS=32190 50.231201 42.0 56.2826 41.0 64.159897 48.0 81.351799 58.0 128.220093 58.0 148.068207 54.0 150.032196 999.0 150.043106 78.0 165.055695 830.0 165.068207 58.0 180.042603 312.0 194.906097 60.0 195.067398 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353730 PEPMASS=281.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 106.0785 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089190:PPL_RH2O_NEG_3:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353730 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353730 SCANS=32191 54.520199 191.0 57.0336 296.0 59.012798 397.0 79.956703 203.0 85.028999 210.0 123.0811 198.0 123.609299 199.0 135.081406 226.0 151.075394 226.0 163.154907 194.0 165.090302 264.0 170.931305 186.0 175.112198 356.0 193.123093 489.0 201.0923 202.0 219.102402 423.0 219.138901 252.0 237.114304 285.0 281.066101 279.0 281.104889 999.0 281.139496 903.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353731 PEPMASS=381.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl-beta-galactopyranoside (delta mass: 188.0246 Da; putative annotation: N/A; putative formula: C8H13O-1PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353731 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353731 SCANS=32192 57.0336 176.0 59.012798 799.0 71.012703 396.0 72.992104 432.0 73.028503 203.0 75.007797 209.0 78.958099 149.0 80.964203 229.0 83.012802 180.0 85.028397 478.0 87.007797 574.0 89.023399 182.0 96.959198 400.0 97.028603 280.0 99.007797 347.0 100.039398 999.0 101.023399 436.0 109.028503 181.0 111.008003 233.0 112.039497 917.0 113.023499 530.0 119.034203 170.0 123.044296 240.0 124.039398 206.0 126.055099 158.0 127.039299 198.0 128.034607 270.0 129.018204 224.0 136.039505 154.0 138.055298 233.0 142.050095 202.0 143.034302 168.0 154.050293 222.0 161.096497 146.0 163.075897 162.0 166.050903 203.0 189.091507 214.0 193.071396 155.0 202.071396 245.0 205.087006 184.0 210.748199 242.0 232.097794 176.0 338.088501 161.0 379.111206 202.0 380.069214 168.0 380.101105 484.0 380.157715 154.0 381.050812 155.0 381.085693 745.0 381.122589 293.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353732 PEPMASS=508.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.1297 Da; putative annotation: N/A; putative formula: C18H21NO2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353732 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353732 SCANS=32193 71.012299 144.0 71.012802 263.0 71.013397 367.0 71.014 310.0 71.014503 184.0 72.991997 189.0 72.992599 288.0 72.993202 277.0 72.993797 174.0 85.027702 192.0 85.028397 382.0 85.029099 577.0 85.0299 546.0 85.030602 343.0 85.031403 154.0 113.021599 311.0 113.022697 644.0 113.023903 999.0 113.025002 995.0 113.0261 640.0 113.027298 307.0 175.024002 140.0 193.035995 141.0 196.112 200.0 196.114594 203.0 196.117203 132.0 211.098404 177.0 211.101303 167.0 212.138504 369.0 212.141403 666.0 212.144302 923.0 212.147293 779.0 212.150208 467.0 212.153107 179.0 214.122101 169.0 214.125107 197.0 214.128098 139.0 240.132294 386.0 240.135803 678.0 240.139297 904.0 240.142899 724.0 240.146393 427.0 240.149902 152.0 254.114807 150.0 254.118607 215.0 254.122406 185.0 284.123413 154.0 284.127899 233.0 284.132507 216.0 284.136993 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353733 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid (delta mass: 126.1042 Da; putative annotation: N/A; putative formula: C8H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060140:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353733 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353733 SCANS=32194 80.563103 46.0 85.029602 92.0 85.966202 43.0 91.477997 46.0 95.013603 125.0 97.117104 40.0 98.744698 42.0 99.008698 80.0 100.958298 45.0 103.003799 46.0 112.016296 97.0 112.672997 42.0 113.0242 999.0 125.405296 44.0 129.019104 367.0 131.4021 45.0 131.4189 53.0 131.441101 55.0 131.455795 75.0 131.462997 68.0 131.476501 221.0 131.483307 45.0 131.489105 153.0 131.500702 140.0 131.514008 81.0 131.521805 51.0 131.525497 44.0 131.543106 53.0 141.055603 76.0 143.107803 128.0 150.982605 41.0 157.013901 680.0 159.640106 43.0 161.562302 66.0 164.739502 43.0 169.122406 64.0 175.024597 290.0 177.587402 45.0 178.921799 48.0 183.030106 72.0 197.117706 143.0 242.081696 57.0 245.138504 383.0 258.504608 41.0 260.788208 45.0 261.133698 436.0 264.664612 50.0 285.133301 353.0 285.799713 45.0 303.144196 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353734 PEPMASS=189.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLASPARAGINE (delta mass: 15.9732 Da; putative annotation: N/A; putative formula: O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085355:CD_11_A_FrNEG:scan:4081 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353734 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353734 SCANS=32195 70.028999 30.0 70.029297 56.0 70.029602 80.0 70.0299 71.0 70.030098 43.0 72.008797 26.0 72.009102 25.0 74.023003 22.0 74.0233 35.0 74.023598 116.0 74.023903 380.0 74.0242 703.0 74.024498 999.0 74.024803 872.0 74.025101 532.0 74.025398 219.0 74.025703 59.0 96.032303 23.0 96.032799 35.0 96.033203 34.0 96.033699 22.0 99.055496 40.0 99.056 69.0 99.056396 89.0 99.0569 70.0 99.057404 41.0 103.050102 74.0 103.050598 154.0 103.051102 240.0 103.051598 240.0 103.052101 155.0 103.052597 75.0 111.055199 26.0 111.055801 46.0 111.056297 61.0 111.0569 49.0 111.057404 28.0 143.044601 52.0 143.045395 93.0 143.046204 126.0 143.047104 104.0 143.047897 62.0 143.048706 23.0 155.043701 24.0 155.044601 74.0 155.045502 126.0 155.046402 162.0 155.047302 124.0 155.048203 72.0 155.049103 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353735 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 104.042 Da; putative annotation: N/A; putative formula: C3H8N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_10:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353735 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353735 SCANS=32196 50.0569 44.0 55.519001 47.0 59.637501 55.0 66.4086 49.0 75.501999 52.0 78.885101 55.0 87.5317 53.0 88.168999 50.0 111.988602 52.0 114.121201 48.0 123.043297 64.0 148.051895 315.0 162.031006 104.0 162.067596 92.0 176.047104 120.0 180.041397 65.0 191.033905 277.0 191.070694 999.0 192.042404 210.0 206.058197 352.0 218.998001 172.0 220.037796 183.0 224.032104 148.0 233.044998 95.0 235.061707 193.0 238.047897 234.0 262.062714 76.0 262.510315 56.0 267.065887 142.0 279.065796 175.0 282.087585 114.0 283.098206 76.0 294.055603 85.0 294.089111 135.0 309.077209 239.0 323.056793 214.0 327.087097 105.0 327.122803 125.0 338.078613 256.0 341.105499 294.0 343.450195 56.0 353.102905 441.0 371.114594 383.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353736 PEPMASS=389.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353736 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353736 SCANS=32197 59.012798 509.0 69.033501 198.0 71.012802 378.0 72.992203 942.0 73.028397 427.0 75.007896 502.0 79.956398 336.0 80.964203 409.0 83.0494 295.0 85.028603 370.0 87.008003 782.0 87.028297 183.0 87.044197 330.0 89.023399 219.0 95.049202 340.0 97.028603 327.0 99.007599 206.0 99.043999 183.0 101.0233 310.0 102.484398 176.0 109.028198 329.0 109.065002 199.0 111.0438 382.0 113.023697 396.0 113.059601 188.0 115.038597 262.0 117.0187 243.0 123.044197 245.0 123.080704 299.0 124.039803 206.0 125.023697 256.0 125.059998 302.0 127.0392 431.0 129.018906 222.0 135.080505 204.0 137.060501 265.0 139.039093 248.0 149.059601 334.0 177.091995 197.0 181.051895 171.0 185.046204 211.0 195.101501 223.0 220.142197 727.0 220.1689 326.0 229.125793 184.0 303.159607 236.0 345.109802 269.0 353.129395 302.0 389.089111 830.0 389.149506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353737 PEPMASS=381.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 156.0578 Da; putative annotation: N/A; putative formula: C11H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353737 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353737 SCANS=32198 57.0336 173.0 59.012901 194.0 68.165001 72.0 69.033798 86.0 71.012901 157.0 72.992104 310.0 73.028603 240.0 75.007896 271.0 83.048897 81.0 85.028603 188.0 86.999001 78.0 87.007698 208.0 87.044197 150.0 95.049202 93.0 97.028801 118.0 99.007698 135.0 99.044197 109.0 100.739502 80.0 109.064903 81.0 110.023903 94.0 113.023201 125.0 121.065399 147.0 123.0438 131.0 135.080902 69.0 137.023804 81.0 138.055298 90.0 153.055298 114.0 160.8423 96.0 164.835999 103.0 173.060806 101.0 173.097794 67.0 173.821396 68.0 175.075806 69.0 179.071106 90.0 209.057693 80.0 215.110596 79.0 217.0867 78.0 219.745804 163.0 219.7724 438.0 243.102905 81.0 257.924011 71.0 263.1138 199.0 275.131287 70.0 293.138306 68.0 303.155487 97.0 319.123291 136.0 325.622314 72.0 337.133911 212.0 363.113403 124.0 381.118103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353738 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 156.0881 Da; putative annotation: N/A; putative formula: C3H8N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353738 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353738 SCANS=32199 61.990898 514.0 98.9403 195.0 101.025597 98.0 115.039803 140.0 115.074501 140.0 144.953293 79.0 154.994507 163.0 155.117798 81.0 165.091202 168.0 170.082199 341.0 183.1138 353.0 208.064499 471.0 227.090195 197.0 245.120804 409.0 259.128693 525.0 271.096313 430.0 288.997498 444.0 289.093689 999.0 289.120514 333.0 289.135315 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353739 PEPMASS=977.513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 796.4412 Da; putative annotation: N/A; putative formula: C46H60N4O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P1_D9_498:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353739 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353739 SCANS=32200 58.286499 77.0 59.0131 176.0 63.883099 97.0 64.954498 84.0 71.013298 176.0 73.028801 131.0 82.343002 87.0 88.519501 84.0 91.887802 112.0 91.892799 158.0 95.624802 85.0 101.0243 800.0 133.276794 94.0 140.016693 94.0 143.034805 147.0 161.045898 349.0 163.061203 113.0 233.430801 103.0 247.081299 232.0 469.154785 737.0 487.342712 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353740 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 104.0631 Da; putative annotation: N/A; putative formula: C8H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S26_neg_1:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353740 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353740 SCANS=32201 57.033699 174.0 59.012901 289.0 72.992203 104.0 73.028603 154.0 83.049301 128.0 85.028702 363.0 87.007896 215.0 87.044403 130.0 95.049301 145.0 97.028801 128.0 99.044296 155.0 109.0289 135.0 109.065102 169.0 111.044296 239.0 113.023598 172.0 121.065002 159.0 123.044403 243.0 123.080902 140.0 125.060303 334.0 133.065399 111.0 135.044495 135.0 137.060394 303.0 137.096695 116.0 139.039505 156.0 139.075699 104.0 149.060104 215.0 149.096497 123.0 151.075699 201.0 153.054703 299.0 163.075699 165.0 165.055405 174.0 165.091797 132.0 167.070999 106.0 173.097 261.0 175.075699 132.0 177.092102 147.0 179.070999 174.0 181.086899 144.0 189.092804 149.0 191.071198 138.0 191.107697 320.0 193.086807 162.0 205.087601 115.0 217.087402 154.0 217.123093 210.0 235.098297 264.0 279.089111 154.0 297.061401 194.0 297.098907 999.0 297.135406 506.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353741 PEPMASS=478.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Muricarpone B (delta mass: 149.1418 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353741 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353741 SCANS=32202 57.034 161.0 58.028999 64.0 64.595299 63.0 65.171501 61.0 71.049797 322.0 76.112999 54.0 79.589699 59.0 91.707397 61.0 92.042503 302.0 95.050201 129.0 96.960098 145.0 107.044701 88.0 108.040199 71.0 109.057297 181.0 110.0597 58.0 121.0504 338.0 135.065994 91.0 147.067093 95.0 148.063004 123.0 156.552399 67.0 161.084595 106.0 166.123901 52.0 166.140305 57.0 177.117493 85.0 190.078598 87.0 200.261002 59.0 203.099197 216.0 309.219604 62.0 325.254395 70.0 351.233185 237.0 356.222992 999.0 369.243103 314.0 378.244385 145.0 396.254486 211.0 434.892792 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353742 PEPMASS=503.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltitol (delta mass: 160.0523 Da; putative annotation: N/A; putative formula: C10H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run261:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353742 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353742 SCANS=32203 69.0345 21.0 71.013802 211.0 73.029404 30.0 81.0345 30.0 83.013802 27.0 85.029404 37.0 89.024399 280.0 93.0345 32.0 97.029503 60.0 99.008797 52.0 101.024399 72.0 113.024498 45.0 115.0401 44.0 119.050301 60.0 123.045197 149.0 125.024498 301.0 131.035004 47.0 133.029602 101.0 135.045197 335.0 147.917694 20.0 147.927597 19.0 148.052994 311.0 149.045593 104.0 161.024506 447.0 163.076599 112.0 167.035004 844.0 177.055801 57.0 179.035095 318.0 189.017105 27.0 191.056198 48.0 202.078796 295.0 202.095901 74.0 202.100693 42.0 221.045593 64.0 233.066803 179.0 251.056305 48.0 273.076996 640.0 281.066803 61.0 293.087891 999.0 295.05899 76.0 295.154388 18.0 323.077301 44.0 341.087891 143.0 435.1297 209.0 440.163513 25.0 457.111908 48.0 457.171509 124.0 459.130005 122.0 503.119598 112.0 503.25119 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353743 PEPMASS=866.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 684.5112 Da; putative annotation: N/A; putative formula: C38H72N2O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_84:scan:8141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353743 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353743 SCANS=32204 164.065399 122.0 166.997101 122.0 751.084595 122.0 806.560791 804.0 806.565308 731.0 806.57428 621.0 806.578796 780.0 806.583313 755.0 807.526794 597.0 807.558411 999.0 818.577698 682.0 866.551514 292.0 866.603027 524.0 866.617004 914.0 866.626404 292.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353744 PEPMASS=742.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 433.0903 Da; putative annotation: N/A; putative formula: C13H25NO11P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002925:Neg_sample_14:scan:7600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353744 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353744 SCANS=32205 51.9366 85.0 61.405201 94.0 67.496101 90.0 78.957901 560.0 80.595596 88.0 95.734596 94.0 96.968498 299.0 101.332603 83.0 105.126701 91.0 120.114098 91.0 158.924301 619.0 165.047104 88.0 174.979095 158.0 176.936005 149.0 177.688797 88.0 178.483704 78.0 230.660294 88.0 232.952896 999.0 243.098206 95.0 243.211304 81.0 254.180801 84.0 254.945007 132.0 272.957214 553.0 273.9599 204.0 290.967804 126.0 300.032806 164.0 308.742004 97.0 361.996002 116.0 408.010193 470.0 409.014313 557.0 424.651886 88.0 426.020996 116.0 533.570129 107.0 535.151428 88.0 541.063782 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353745 PEPMASS=827.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.0388 Da; putative annotation: N/A; putative formula: C21H20N10O8P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353745 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353745 SCANS=32206 78.958099 15.0 81.174698 12.0 83.013 32.0 85.028503 67.0 87.007896 38.0 88.039497 33.0 89.006897 12.0 89.023598 999.0 89.028603 14.0 95.012901 50.0 101.023598 737.0 109.905296 13.0 113.023697 357.0 119.034203 188.0 131.034103 51.0 143.033997 63.0 149.045303 19.0 161.044998 27.0 168.042007 34.0 173.738495 11.0 179.055893 22.0 239.237503 74.0 278.248688 13.0 280.264587 259.0 281.2677 17.0 290.249298 16.0 305.028412 23.0 308.259399 51.0 325.395111 16.0 337.347687 164.0 340.240814 13.0 341.996094 14.0 344.054199 15.0 365.342285 44.0 367.357788 22.0 383.353394 71.0 408.385803 123.0 409.384705 25.0 547.68988 14.0 626.821777 12.0 646.615479 304.0 647.615723 62.0 664.623474 85.0 665.623779 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353746 PEPMASS=303.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 98.9962 Da; putative annotation: N/A; putative formula: C3HNO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:55:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353746 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353746 SCANS=32207 98.025803 64.0 110.026001 32.0 120.046402 14.0 122.025803 22.0 124.041199 75.0 138.020096 14.0 144.045502 24.0 146.061203 14.0 148.040604 24.0 150.019302 32.0 152.034897 29.0 158.060394 32.0 160.039795 13.0 160.076004 12.0 162.055206 14.0 164.0345 10.0 174.054504 37.0 186.054504 84.0 187.050201 37.0 188.033401 14.0 188.070404 37.0 190.050095 11.0 202.049805 32.0 203.082001 25.0 204.065994 39.0 214.050797 79.0 216.065598 13.0 229.062103 117.0 230.046097 24.0 231.077301 25.0 232.060593 43.0 247.072693 28.0 257.057312 999.0 259.071899 19.0 267.161499 13.0 275.068115 205.0 303.062714 147.0 303.182098 45.0 303.2146 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353747 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""D-GLUCONO-1,5-LACTONE"" (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF26_NEG:scan:5832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353747 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353747 SCANS=32208 54.000198 196.0 56.495998 193.0 59.0028 190.0 71.013199 999.0 73.205704 188.0 78.958199 588.0 89.023598 252.0 96.968597 382.0 101.023697 343.0 103.488602 210.0 115.019798 181.0 153.390198 182.0 159.034302 197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353748 PEPMASS=335.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 110.0637 Da; putative annotation: N/A; putative formula: C7H11O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353748 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353748 SCANS=32209 52.460499 72.0 57.033901 84.0 59.012901 257.0 69.033699 80.0 71.012802 183.0 71.238998 76.0 72.992203 266.0 73.028503 334.0 75.007797 243.0 75.471703 72.0 78.0485 73.0 81.0336 74.0 83.0494 125.0 85.028397 151.0 87.007896 247.0 87.0439 111.0 89.023499 157.0 97.028397 168.0 99.008003 91.0 99.044296 196.0 101.023697 155.0 103.002701 88.0 110.023804 102.0 111.0439 81.0 121.064796 107.0 124.039803 84.0 125.060997 84.0 127.076401 78.0 133.064697 78.0 134.059998 78.0 135.044693 100.0 145.086502 109.0 150.055206 85.0 160.077393 79.0 203.107895 102.0 217.100006 81.0 220.179596 287.0 220.205399 151.0 259.111298 126.0 265.84021 94.0 291.096588 290.0 291.135315 265.0 299.113708 181.0 303.140991 94.0 317.118011 224.0 317.15921 116.0 330.31189 85.0 335.083313 358.0 335.127411 999.0 335.171387 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353749 PEPMASS=411.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353749 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353749 SCANS=32210 57.033401 217.0 59.012901 343.0 71.012703 194.0 72.992203 443.0 73.028503 585.0 75.007698 414.0 81.033501 136.0 83.049301 199.0 85.028503 215.0 87.007599 248.0 87.043999 224.0 95.049202 156.0 97.028503 223.0 99.044403 135.0 107.0495 184.0 109.0653 119.0 111.007698 166.0 111.044296 192.0 113.023399 132.0 113.059799 116.0 115.038399 159.0 121.064697 173.0 125.060303 167.0 135.0811 133.0 137.060394 135.0 139.039398 209.0 151.039307 999.0 151.0755 160.0 153.054703 124.0 163.075607 137.0 167.069397 164.0 173.096802 134.0 175.0755 154.0 189.091202 138.0 191.1082 147.0 203.108398 202.0 215.108704 198.0 217.087494 172.0 217.122299 182.0 219.577301 387.0 219.604706 233.0 229.122803 123.0 231.102997 212.0 231.138596 148.0 247.134995 145.0 259.098114 117.0 289.14389 172.0 303.158386 168.0 323.114685 114.0 411.171112 776.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353750 PEPMASS=345.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 184.0374 Da; putative annotation: N/A; putative formula: C8H8O5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_D9:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353750 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353750 SCANS=32211 54.612801 72.0 56.8176 70.0 58.292301 67.0 59.013199 122.0 60.243099 63.0 62.1241 67.0 71.013199 206.0 73.029099 110.0 85.029297 120.0 108.627098 74.0 112.207802 75.0 131.357697 86.0 153.019897 387.0 161.046402 86.0 168.042496 999.0 183.029999 299.0 183.066299 394.0 185.822601 84.0 212.908401 83.0 225.041397 598.0 234.936798 85.0 237.540298 89.0 285.061188 840.0 332.178802 90.0 345.135986 557.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353751 PEPMASS=226.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 60.0326 Da; putative annotation: N/A; putative formula: CH4N2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL58:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353751 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353751 SCANS=32212 61.9888 871.0 68.995499 336.0 82.028297 105.0 98.025002 171.0 139.086395 136.0 166.086395 149.0 167.086105 373.0 181.097107 78.0 208.111404 999.0 226.117493 347.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353752 PEPMASS=523.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 286.1212 Da; putative annotation: N/A; putative formula: C10H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353752 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353752 SCANS=32213 57.033401 210.0 59.012798 365.0 69.033699 150.0 71.012802 205.0 72.992104 590.0 73.028397 669.0 75.007797 329.0 83.012703 293.0 83.049202 149.0 85.028397 251.0 87.007599 362.0 95.049004 173.0 97.028503 378.0 99.007599 280.0 99.043999 230.0 101.023499 214.0 107.048798 129.0 109.028198 184.0 109.064499 146.0 111.007698 187.0 111.044502 176.0 113.0233 214.0 113.0597 149.0 115.919601 194.0 116.927498 276.0 123.044403 236.0 125.023499 274.0 125.060402 131.0 127.039101 202.0 135.044296 150.0 137.060104 291.0 139.038696 212.0 149.060104 232.0 151.075104 190.0 153.055099 187.0 157.049805 137.0 163.075897 157.0 165.055298 138.0 173.060196 146.0 177.054901 142.0 179.070801 143.0 213.091705 143.0 217.086197 137.0 229.088196 152.0 267.102203 132.0 285.113312 146.0 327.123505 139.0 343.11731 139.0 491.148102 140.0 523.18103 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353753 PEPMASS=501.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 232.2 Da; putative annotation: N/A; putative formula: C9H24N6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:50D-Gly_0_2-neg:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353753 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353753 SCANS=32214 152.921799 37.0 157.877304 38.0 231.966797 31.0 250.042099 14.0 267.133789 133.0 268.125702 999.0 269.102692 127.0 270.166107 58.0 271.199097 61.0 272.154602 68.0 273.166199 133.0 478.726715 14.0 482.967804 26.0 500.302002 32.0 501.269287 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353754 PEPMASS=431.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.1157 Da; putative annotation: N/A; putative formula: C13H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353754 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353754 SCANS=32215 57.033501 146.0 59.012798 348.0 71.012703 261.0 71.535698 110.0 72.992104 635.0 73.028503 427.0 74.896896 110.0 75.007797 444.0 79.956299 186.0 81.033997 140.0 82.028702 180.0 83.049202 212.0 85.028397 366.0 87.007698 567.0 87.044098 227.0 89.023598 179.0 95.049103 162.0 97.028503 304.0 99.044197 483.0 101.023399 268.0 104.235703 103.0 109.064903 207.0 110.023499 187.0 111.044197 343.0 113.023697 211.0 121.065102 115.0 123.044296 287.0 125.024002 113.0 127.039398 125.0 137.060699 206.0 139.038895 163.0 149.059692 187.0 151.075195 208.0 165.055405 259.0 175.0755 166.0 219.396194 999.0 271.118195 182.0 303.132904 106.0 431.152405 440.0 431.203308 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353755 PEPMASS=311.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Feces (negative ionization mode):scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353755 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353755 SCANS=32216 59.010201 39.0 59.0135 178.0 68.547096 17.0 71.0093 21.0 71.013603 156.0 72.992897 62.0 73.029198 45.0 74.9907 69.0 75.008499 47.0 79.957298 53.0 80.964996 74.0 83.013298 14.0 85.029297 82.0 86.990799 46.0 87.002701 20.0 87.008598 260.0 87.045097 17.0 89.0242 137.0 95.061302 68.0 97.029404 32.0 99.045097 23.0 101.023201 147.0 105.000397 157.0 106.979698 55.0 113.0233 53.0 115.0401 21.0 119.033798 73.0 125.024002 13.0 127.039803 26.0 129.018204 32.0 131.033905 77.0 143.034897 22.0 147.029007 178.0 147.066299 19.0 149.044296 29.0 161.0448 118.0 165.040695 17.0 173.044296 29.0 175.061005 13.0 177.039902 13.0 179.055801 46.0 191.055801 14.0 203.049103 999.0 221.065704 18.0 265.092987 127.0 267.06369 25.0 293.087891 38.0 311.035309 394.0 311.097198 586.0 311.130798 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353756 PEPMASS=193.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 8.9668 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:20220828_QC_1:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353756 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353756 SCANS=32217 50.034401 49.0 58.615898 62.0 65.000999 131.0 69.497803 60.0 72.708702 67.0 85.0075 292.0 149.924698 62.0 152.992294 999.0 170.129196 74.0 172.998901 269.0 184.028198 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353757 PEPMASS=479.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 138.1045 Da; putative annotation: N/A; putative formula: C9H14O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353757 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353757 SCANS=32218 50.943298 46.0 53.837601 43.0 57.265499 41.0 59.013901 333.0 65.003403 62.0 65.940598 48.0 68.995796 999.0 68.999199 62.0 71.014099 246.0 73.0298 112.0 80.672203 53.0 83.014 66.0 85.0299 92.0 89.024597 118.0 91.459503 96.0 91.464203 65.0 101.0242 126.0 112.985901 306.0 113.024902 69.0 118.104401 51.0 119.034798 62.0 126.178299 62.0 151.039993 353.0 155.109207 102.0 161.046295 178.0 174.063004 62.0 183.1026 367.0 196.331604 64.0 199.0979 59.0 238.923203 64.0 247.605698 63.0 251.595993 66.0 267.108612 397.0 294.104309 81.0 313.092804 63.0 317.066193 149.0 345.467102 66.0 473.148407 79.0 479.215393 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353758 PEPMASS=221.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 88.0698 Da; putative annotation: N/A; putative formula: C8H8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Glu_75_3-neg:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353758 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353758 SCANS=32219 79.088501 108.0 97.0037 13.0 120.011597 27.0 133.050293 68.0 134.998001 53.0 138.9104 81.0 139.923004 16.0 143.122101 12.0 148.110703 13.0 149.260101 21.0 163.095001 35.0 175.120804 12.0 177.080597 190.0 179.035507 601.0 190.860504 17.0 193.147598 17.0 199.317902 36.0 201.018707 16.0 203.049606 999.0 204.075104 137.0 205.101501 151.0 219.131393 12.0 220.1064 30.0 221.064194 427.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353759 PEPMASS=771.563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 610.5171 Da; putative annotation: N/A; putative formula: C37H70O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:3312 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353759 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353759 SCANS=32220 52.230499 40.0 59.012199 129.0 71.012199 49.0 86.688103 36.0 97.027901 39.0 101.023102 197.0 113.023201 132.0 130.263199 46.0 154.901093 39.0 161.044205 187.0 166.055298 35.0 190.258499 43.0 191.806595 40.0 241.217102 999.0 293.099915 45.0 501.347504 62.0 636.537781 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353760 PEPMASS=161.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 12.0515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:11789 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353760 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353760 SCANS=32221 50.7463 58.0 50.8111 57.0 53.919498 66.0 58.357101 58.0 58.831299 67.0 59.0131 448.0 59.7868 56.0 62.771599 56.0 64.905098 59.0 65.373703 72.0 67.067001 69.0 70.175499 67.0 71.013199 282.0 73.0289 397.0 84.949898 74.0 85.028999 413.0 87.542801 81.0 89.023903 141.0 92.182404 74.0 93.433899 68.0 101.0242 101.0 104.985901 540.0 107.1082 67.0 115.740402 90.0 117.070999 84.0 118.966103 225.0 119.050003 178.0 129.2677 94.0 131.034897 185.0 131.9841 160.0 132.981094 999.0 146.073807 93.0 157.608597 103.0 161.096802 413.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353761 PEPMASS=794.649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 633.6031 Da; putative annotation: N/A; putative formula: C37H75N7O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SFG-WM_n:scan:6221 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353761 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353761 SCANS=32222 83.013 49.0 85.028503 95.0 89.023399 999.0 95.012901 60.0 101.023499 870.0 113.023499 427.0 119.033997 197.0 143.034302 57.0 281.248688 81.0 283.261505 69.0 305.047302 186.0 331.264008 145.0 359.294189 251.0 361.30191 73.0 378.374207 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353762 PEPMASS=213.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 38.0519 Da; putative annotation: N/A; putative formula: C4H6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353762 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353762 SCANS=32223 54.879398 203.0 55.061901 199.0 59.012798 439.0 74.197899 166.0 76.713799 174.0 81.033501 271.0 83.049301 382.0 85.028503 322.0 90.178398 192.0 97.028603 349.0 99.043999 394.0 109.064796 212.0 111.044197 453.0 113.766998 219.0 125.059998 340.0 127.038803 247.0 133.064407 300.0 137.023499 295.0 139.039093 227.0 139.075302 499.0 140.961105 250.0 151.075394 883.0 192.990601 239.0 213.069595 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353763 PEPMASS=317.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 108.0943 Da; putative annotation: N/A; putative formula: C8H12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082615:P1_Aq-Org_Mixed_B4:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353763 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353763 SCANS=32224 57.034302 41.0 59.013599 999.0 69.0345 36.0 71.013901 169.0 71.050301 26.0 73.029503 75.0 79.957497 101.0 80.965202 89.0 83.013901 69.0 83.050499 26.0 87.008904 68.0 89.024101 19.0 91.039902 18.0 97.029503 75.0 97.0662 18.0 98.453201 17.0 99.008797 234.0 101.0242 197.0 106.9813 21.0 109.065498 25.0 110.037498 25.0 115.920197 56.0 123.082001 31.0 125.097298 76.0 134.060806 18.0 136.077393 24.0 155.107193 33.0 163.113098 115.0 164.987701 19.0 169.007797 22.0 169.123901 74.0 171.102493 20.0 179.107498 25.0 181.123505 429.0 183.102798 408.0 187.979202 28.0 192.993103 20.0 197.118301 613.0 199.134094 398.0 207.102493 341.0 210.628098 17.0 225.113297 616.0 239.127197 24.0 243.123901 412.0 255.1595 17.0 288.218414 20.0 299.150299 345.0 316.089294 17.0 317.126801 72.0 317.161194 920.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353764 PEPMASS=203.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ser-Gly (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088283:HILIC_neg_12_62_EMR_04_41_AC_Hilic_neg-EMR_04_41_AC:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353764 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353764 SCANS=32225 59.0131 80.0 74.025101 270.0 87.057404 928.0 98.022301 104.0 99.058502 156.0 99.924004 105.0 115.078003 169.0 129.068298 178.0 173.058197 999.0 185.044098 784.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353765 PEPMASS=838.556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 677.5103 Da; putative annotation: N/A; putative formula: C38H63N9O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:6552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353765 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353765 SCANS=32226 78.958 14.0 82.492401 10.0 83.012802 46.0 83.511002 13.0 84.124702 13.0 85.028503 75.0 87.007599 32.0 88.039398 33.0 89.023499 999.0 89.028801 17.0 89.0299 26.0 95.012802 50.0 97.028 11.0 101.023399 824.0 101.0298 14.0 113.023499 410.0 119.033897 245.0 131.033798 49.0 143.034103 67.0 149.0448 27.0 152.9953 59.0 161.044601 33.0 179.054993 39.0 237.2229 13.0 239.236694 97.0 269.246613 16.0 278.248993 30.0 280.263885 266.0 283.263611 82.0 290.249115 28.0 305.035095 44.0 308.259613 71.0 309.276611 12.0 323.293701 13.0 349.346985 180.0 377.341095 46.0 379.357605 25.0 379.959686 12.0 394.369385 14.0 395.353394 72.0 419.255707 20.0 420.383911 159.0 628.605408 18.0 630.614014 18.0 640.603821 23.0 658.613403 354.0 676.623413 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353766 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 92.0629 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353766 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353766 SCANS=32227 57.033501 108.0 59.012798 190.0 71.012901 137.0 72.992104 164.0 73.452599 76.0 74.416702 88.0 85.028702 120.0 87.007797 190.0 97.027397 100.0 99.043999 81.0 109.064598 134.0 111.0439 115.0 113.023201 86.0 125.059502 104.0 135.080597 130.0 137.059906 119.0 139.075699 103.0 161.0961 99.0 205.088898 78.0 220.5625 364.0 220.588303 126.0 241.105301 157.0 267.084808 133.0 280.444214 87.0 285.063812 175.0 285.098694 999.0 285.134308 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353767 PEPMASS=307.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 82.042 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353767 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353767 SCANS=32228 59.012901 250.0 67.017899 75.0 69.033401 83.0 71.012802 173.0 72.992104 149.0 73.028297 186.0 75.007698 139.0 81.033501 110.0 83.0494 83.0 85.028503 388.0 87.007599 158.0 89.023399 110.0 95.012703 115.0 97.028702 83.0 99.007698 147.0 99.0438 83.0 101.023201 192.0 110.022903 77.0 111.007797 138.0 111.044502 86.0 112.039299 101.0 113.023399 193.0 119.033997 100.0 122.060402 89.0 123.043602 97.0 124.038902 85.0 127.039001 202.0 129.018494 513.0 138.055099 168.0 139.039093 176.0 152.009705 73.0 167.033798 150.0 176.107101 107.0 198.052902 358.0 202.122406 95.0 203.055298 305.0 213.076508 80.0 219.113998 113.0 219.521698 388.0 220.098206 82.0 220.133408 148.0 245.126602 166.0 246.1129 189.0 263.102295 220.0 263.138702 435.0 275.077209 101.0 289.090912 87.0 289.122986 81.0 307.087708 388.0 307.133514 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353768 PEPMASS=429.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 250.1792 Da; putative annotation: N/A; putative formula: C13H22N4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5349 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353768 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353768 SCANS=32229 56.5755 82.0 57.479599 85.0 59.012798 529.0 61.987301 168.0 71.012802 380.0 72.991501 108.0 74.023697 395.0 76.900597 79.0 85.028503 106.0 86.431099 85.0 88.295403 91.0 89.023399 814.0 90.725098 101.0 100.908203 113.0 101.0233 355.0 104.034103 142.0 113.0233 233.0 116.926804 114.0 119.033997 243.0 126.510902 91.0 127.050797 467.0 128.034103 999.0 129.037598 111.0 137.069901 98.0 141.065796 104.0 145.061295 108.0 146.0448 169.0 147.044495 176.0 161.043304 116.0 173.092804 372.0 187.108093 142.0 251.1138 203.0 267.144501 196.0 298.142303 171.0 299.142792 136.0 300.150208 178.0 323.172394 215.0 339.1651 151.0 340.103394 118.0 355.162903 700.0 357.177612 111.0 383.158112 203.0 385.172699 537.0 399.187286 243.0 411.226715 248.0 429.146912 349.0 429.240112 187.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353769 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 284.1049 Da; putative annotation: N/A; putative formula: C17H16O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353769 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353769 SCANS=32230 51.190701 135.0 57.033798 313.0 59.012798 346.0 61.632 168.0 68.030296 159.0 69.0336 185.0 71.012901 249.0 72.992203 586.0 73.028603 543.0 75.007896 527.0 85.028503 270.0 87.007797 371.0 97.028198 301.0 99.008102 176.0 99.044296 313.0 101.023903 302.0 107.0494 171.0 109.028503 350.0 110.023598 226.0 111.007896 267.0 111.044098 254.0 112.984802 224.0 113.023697 213.0 115.9198 185.0 116.927597 699.0 121.065002 176.0 123.044403 236.0 125.023804 266.0 125.060097 159.0 125.872803 206.0 135.045197 212.0 137.059799 200.0 151.039902 230.0 151.0755 162.0 161.060501 230.0 165.054993 265.0 169.049805 185.0 175.076508 344.0 177.055298 207.0 179.070801 227.0 209.182205 161.0 217.085693 198.0 225.9142 295.0 227.107498 231.0 229.086502 182.0 253.125793 153.0 297.152191 186.0 301.110413 174.0 477.146088 234.0 509.169708 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353770 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 54.0832 Da; putative annotation: N/A; putative formula: C5H10O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P1_E8:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353770 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353770 SCANS=32231 54.5154 79.0 55.225101 83.0 56.2173 70.0 59.013302 284.0 67.813698 91.0 71.089798 90.0 85.029602 110.0 87.044998 97.0 97.029198 119.0 97.065598 116.0 99.009003 140.0 99.044899 101.0 110.218498 88.0 115.040199 154.0 119.303101 94.0 119.377296 90.0 149.098099 100.0 167.106995 460.0 185.118805 319.0 193.088196 200.0 211.0979 280.0 229.1082 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353771 PEPMASS=308.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenylephrine 3-O-sulfate (delta mass: 62.9515 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095251:P3_F5_54:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353771 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353771 SCANS=32232 59.013 10.0 79.956902 80.0 80.964996 10.0 95.952103 19.0 96.9599 378.0 122.9758 25.0 229.038696 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353772 PEPMASS=365.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR304730 Aristolochic acid C (delta mass: 38.9844 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Pre:scan:3731 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353772 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353772 SCANS=32233 51.864601 80.0 52.394001 89.0 55.997501 89.0 56.1031 94.0 59.642899 85.0 59.732899 98.0 63.661598 89.0 64.698502 90.0 65.7285 100.0 68.036697 99.0 73.799599 97.0 75.790497 103.0 75.982498 99.0 80.891701 107.0 82.811401 116.0 95.553299 111.0 111.932899 123.0 117.254303 109.0 161.024307 119.0 190.027405 152.0 190.723007 118.0 205.013794 214.0 217.014297 999.0 218.017593 175.0 220.7211 115.0 245.008896 161.0 249.040894 281.0 277.03479 652.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353773 PEPMASS=979.565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 800.5092 Da; putative annotation: N/A; putative formula: C32H64N16O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample14_1332_Pellet_1LNEG:scan:6260 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353773 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353773 SCANS=32234 71.013 223.0 73.028503 51.0 87.007599 53.0 89.023399 272.0 101.023499 264.0 113.023499 112.0 119.033798 80.0 125.023598 94.0 129.249207 48.0 139.078201 43.0 154.370499 49.0 161.043396 66.0 205.043701 49.0 224.900894 56.0 224.922607 51.0 235.081299 121.0 251.201599 999.0 257.227295 106.0 301.217804 893.0 397.136414 270.0 415.146912 130.0 698.141113 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353774 PEPMASS=481.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 290.1157 Da; putative annotation: N/A; putative formula: C11H15N8P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353774 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353774 SCANS=32235 51.480999 118.0 57.0336 287.0 58.739799 106.0 59.012798 351.0 69.033699 163.0 71.013 319.0 72.7733 104.0 72.992203 512.0 73.028603 453.0 75.007599 307.0 78.9179 247.0 83.013 154.0 85.028397 321.0 87.007797 375.0 89.023499 149.0 93.578102 137.0 97.028801 328.0 99.007797 352.0 99.044296 161.0 101.023499 232.0 109.028397 186.0 111.044296 212.0 112.984703 257.0 113.023804 334.0 115.038902 256.0 121.064796 192.0 124.038803 210.0 125.871803 171.0 127.039703 228.0 135.043701 199.0 136.391495 127.0 137.059799 175.0 138.054901 153.0 139.038895 198.0 151.039795 135.0 151.076004 169.0 161.061996 142.0 189.091202 166.0 219.610703 999.0 281.118805 164.0 289.109589 178.0 481.173096 768.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353775 PEPMASS=493.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 282.1263 Da; putative annotation: N/A; putative formula: C11H18N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353775 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353775 SCANS=32236 57.033699 284.0 59.012901 616.0 71.013 257.0 72.992203 512.0 73.028503 666.0 75.007797 354.0 81.033501 171.0 83.013 198.0 83.049103 171.0 85.028603 285.0 87.007797 619.0 87.044502 230.0 95.049202 166.0 97.028702 417.0 99.008102 263.0 99.044296 257.0 101.023598 261.0 109.028099 200.0 111.044296 296.0 113.023598 218.0 113.059601 209.0 115.038696 229.0 116.927902 257.0 121.065498 256.0 123.043999 293.0 125.023598 324.0 125.060204 281.0 127.039497 291.0 129.018494 178.0 135.044205 230.0 135.080795 229.0 137.059601 239.0 139.039505 286.0 149.060806 168.0 151.076004 204.0 153.055099 197.0 165.054901 255.0 179.070694 217.0 189.091599 175.0 215.107697 167.0 217.087204 166.0 219.148499 999.0 229.085999 167.0 243.103195 197.0 253.124802 185.0 285.14859 202.0 287.129211 179.0 299.130005 199.0 375.146515 176.0 449.183014 445.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353776 PEPMASS=336.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 143.0736 Da; putative annotation: N/A; putative formula: C10H9N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4819 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353776 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353776 SCANS=32237 59.0131 401.0 59.016701 16.0 71.0131 291.0 73.028702 204.0 83.013 202.0 85.028702 264.0 87.008003 26.0 87.013603 11.0 89.023598 24.0 95.012901 21.0 97.029099 18.0 99.007896 44.0 101.023598 824.0 101.031403 20.0 102.026802 13.0 111.008797 19.0 113.023499 174.0 119.049103 15.0 125.024101 12.0 128.049896 27.0 130.065308 542.0 131.0345 15.0 131.069199 16.0 142.065399 65.0 144.0811 22.0 154.065796 15.0 156.279602 11.0 159.029007 22.0 161.044296 46.0 163.039001 20.0 172.075897 93.0 173.044693 106.0 173.533707 97.0 173.552704 68.0 174.055695 13.0 188.069595 17.0 191.054794 20.0 200.070908 158.0 214.086594 21.0 292.118286 999.0 293.121796 84.0 336.108398 266.0 336.151489 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353777 PEPMASS=824.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.3704 Da; putative annotation: N/A; putative formula: C30H49N9O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-GM_n:scan:6557 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353777 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353777 SCANS=32238 83.013 37.0 85.028702 59.0 87.008003 32.0 88.039803 34.0 89.017097 25.0 89.023598 999.0 95.012901 61.0 101.023499 784.0 112.978897 21.0 113.023598 404.0 119.034103 198.0 131.033997 54.0 143.0336 67.0 161.045807 39.0 168.041397 31.0 179.056198 24.0 185.822403 21.0 188.360397 20.0 196.168701 23.0 239.238495 87.0 243.636597 20.0 262.745392 22.0 280.264099 235.0 290.247498 31.0 305.025696 36.0 305.059601 51.0 308.259186 66.0 335.331909 186.0 363.328705 70.0 365.346008 30.0 381.336914 66.0 406.366699 177.0 616.612976 34.0 644.600525 362.0 662.609619 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353778 PEPMASS=820.642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 659.5967 Da; putative annotation: N/A; putative formula: C41H77N3O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SPC-GM_n:scan:6264 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353778 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353778 SCANS=32239 83.012901 43.0 85.0289 130.0 87.007896 59.0 89.023697 999.0 89.684196 33.0 95.012901 84.0 101.023598 971.0 101.031197 47.0 113.023598 413.0 119.034203 225.0 131.0345 36.0 143.034302 65.0 151.854797 27.0 159.934494 23.0 161.045303 37.0 179.867493 28.0 263.236694 40.0 305.046387 89.0 310.239502 29.0 378.373108 40.0 379.359192 109.0 404.389496 137.0 420.386993 33.0 446.8367 26.0 660.632812 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353779 PEPMASS=826.677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.6317 Da; putative annotation: N/A; putative formula: C42H83NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SPC-WM_n:scan:6757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353779 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353779 SCANS=32240 76.425598 60.0 78.958 151.0 80.822899 70.0 83.012802 70.0 85.028702 110.0 87.007896 93.0 89.023598 999.0 95.012497 61.0 101.023598 979.0 104.648201 57.0 113.023697 441.0 114.224403 56.0 119.033798 232.0 120.899399 58.0 123.305702 55.0 143.032898 90.0 161.045593 54.0 168.042496 452.0 291.089111 58.0 305.021088 73.0 305.055603 150.0 309.278992 501.0 314.255615 65.0 368.542206 62.0 535.427429 78.0 662.641602 189.0 672.661194 73.0 825.67688 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353780 PEPMASS=824.701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.6552 Da; putative annotation: N/A; putative formula: C44H81N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-WM_n:scan:6148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353780 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353780 SCANS=32241 78.656898 12.0 83.013 43.0 85.028397 78.0 87.007797 38.0 88.039398 41.0 89.017097 34.0 89.023499 999.0 89.029999 23.0 90.436096 13.0 95.012901 61.0 101.023399 800.0 101.031097 29.0 113.023499 389.0 113.030197 12.0 119.033897 225.0 119.043098 24.0 125.024002 14.0 131.034302 44.0 133.261597 15.0 143.034393 59.0 161.044296 31.0 179.055099 26.0 216.723999 12.0 225.883804 13.0 237.220306 14.0 239.237503 106.0 277.135406 12.0 278.248413 26.0 280.264099 257.0 288.269592 14.0 290.248108 23.0 305.0289 35.0 305.063293 15.0 308.258911 72.0 309.279999 72.0 335.331512 183.0 363.325806 41.0 365.341003 29.0 380.35379 18.0 381.336792 89.0 406.368286 147.0 434.36499 20.0 460.326904 20.0 616.604675 17.0 644.597412 349.0 662.60437 80.0 733.776917 15.0 747.64978 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353781 PEPMASS=1078.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 899.866 Da; putative annotation: N/A; putative formula: C59H113NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:10369 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353781 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353781 SCANS=32242 77.904602 71.0 83.0131 447.0 85.028702 199.0 89.023598 468.0 101.023804 501.0 113.023804 839.0 119.033997 156.0 143.034302 126.0 161.044998 137.0 255.232895 999.0 255.610794 59.0 256.236511 275.0 269.24939 294.0 271.256805 85.0 280.265106 168.0 281.248901 96.0 283.264008 684.0 297.280914 240.0 305.052094 162.0 394.370605 125.0 414.068909 77.0 462.670898 64.0 632.598206 306.0 650.616882 75.0 660.626587 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353782 PEPMASS=505.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 314.2255 Da; putative annotation: N/A; putative formula: C14H30N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_34a_NEG:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353782 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353782 SCANS=32243 51.078701 95.0 57.0336 298.0 59.012901 424.0 64.883698 106.0 70.085899 104.0 71.012901 126.0 72.243103 109.0 72.992104 177.0 73.028503 295.0 78.3302 103.0 78.9179 255.0 78.958 289.0 79.956299 455.0 80.964203 523.0 80.969002 110.0 83.049103 162.0 85.028397 164.0 87.007896 239.0 87.043999 121.0 93.0336 162.0 96.959099 588.0 97.028503 123.0 97.064697 201.0 109.028702 155.0 109.064903 532.0 113.0606 152.0 115.920197 114.0 123.044296 129.0 126.904198 166.0 137.059799 126.0 137.0961 134.0 139.075699 196.0 148.701096 97.0 165.091095 163.0 203.105896 117.0 220.137299 231.0 220.1633 313.0 252.116592 160.0 268.1138 106.0 269.155487 118.0 313.22049 127.0 327.234589 192.0 381.245514 137.0 399.2565 999.0 415.646912 113.0 443.243988 809.0 461.255096 238.0 505.177887 173.0 505.278015 656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353783 PEPMASS=248.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribose (delta mass: 98.9979 Da; putative annotation: N/A; putative formula: C2H2N3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T41_Pre:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353783 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353783 SCANS=32244 59.013 506.0 60.0163 26.0 61.0172 12.0 71.0131 132.0 72.016502 15.0 72.992401 11.0 73.028702 27.0 74.024101 12.0 75.008102 82.0 78.958397 29.0 83.013298 11.0 87.008202 16.0 88.039902 392.0 89.023903 394.0 90.027298 24.0 91.028198 10.0 96.9692 128.0 101.024101 918.0 102.027397 91.0 103.028198 32.0 110.985001 15.0 113.0243 47.0 114.019501 12.0 117.019203 16.0 119.031601 21.0 119.034798 999.0 120.038101 98.0 121.038803 48.0 130.050903 18.0 131.034698 24.0 135.0298 575.0 136.033005 59.0 136.981598 13.0 137.033798 20.0 143.034698 28.0 149.045395 56.0 160.0616 22.0 179.055695 18.0 191.056107 25.0 209.066498 190.0 210.070099 33.0 211.071396 16.0 211.082001 93.0 212.085602 11.0 247.039993 68.0 248.043304 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353784 PEPMASS=835.682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 674.6369 Da; putative annotation: N/A; putative formula: C33H78N12O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:918_SFG-WM_n:scan:6483 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353784 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353784 SCANS=32245 83.012901 69.0 85.028603 91.0 89.023499 999.0 95.0131 64.0 101.023399 959.0 102.027 94.0 103.721703 54.0 113.023499 493.0 114.026299 64.0 119.033897 219.0 125.564697 62.0 143.034805 80.0 148.466003 56.0 152.994202 95.0 176.460693 59.0 196.610703 56.0 213.177704 55.0 249.150803 55.0 275.538788 65.0 283.263092 156.0 305.054291 184.0 611.668884 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353785 PEPMASS=841.741 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.6951 Da; putative annotation: N/A; putative formula: C47H88N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SFG-WM_n:scan:7099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353785 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353785 SCANS=32246 83.012901 40.0 85.028603 70.0 87.007698 24.0 88.039398 30.0 89.017197 34.0 89.023399 999.0 90.026497 63.0 95.012299 41.0 101.0233 770.0 101.030998 27.0 102.026703 75.0 104.710297 17.0 113.023499 402.0 114.026703 41.0 119.033798 225.0 120.037003 20.0 131.033401 48.0 143.033798 52.0 149.044205 17.0 161.043793 22.0 179.054993 24.0 219.362595 15.0 225.155899 16.0 232.076996 14.0 239.237 66.0 240.240097 19.0 278.251587 27.0 280.263794 158.0 281.267487 90.0 290.247589 29.0 305.035095 31.0 308.258392 52.0 309.264404 23.0 346.037598 17.0 351.361908 91.0 352.365509 90.0 379.355896 19.0 380.359497 28.0 397.366699 35.0 398.371002 43.0 422.399689 68.0 423.402588 104.0 516.216125 18.0 612.644409 18.0 660.625183 48.0 661.517029 19.0 661.633179 333.0 679.644287 81.0 709.543884 18.0 812.764771 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353786 PEPMASS=339.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0588 Da; putative annotation: N/A; putative formula: C9H8N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_1:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353786 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353786 SCANS=32247 59.012901 345.0 71.012802 197.0 72.991997 380.0 73.028397 208.0 75.007896 203.0 81.033798 106.0 83.012901 137.0 85.028503 463.0 85.939499 96.0 87.007797 195.0 89.0233 178.0 90.927101 101.0 95.049202 112.0 97.028503 107.0 99.007797 101.0 99.044098 120.0 101.023102 116.0 112.039597 178.0 113.023399 561.0 123.044197 150.0 123.526299 123.0 124.039299 185.0 138.055801 190.0 149.336594 115.0 160.779205 109.0 163.061401 114.0 183.233902 103.0 189.090607 105.0 208.0979 96.0 220.9104 562.0 279.095215 118.0 295.127411 201.0 297.506805 109.0 303.151794 138.0 321.106598 173.0 323.278107 122.0 339.07251 191.0 339.111511 999.0 339.186615 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353787 PEPMASS=543.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 334.2133 Da; putative annotation: N/A; putative formula: C14H31N4O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T44_Final:scan:12160 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353787 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353787 SCANS=32248 51.756802 104.0 52.687599 109.0 53.150799 91.0 53.459301 104.0 59.0131 557.0 59.340401 104.0 61.987701 148.0 62.611099 104.0 63.3587 121.0 65.559898 128.0 71.013298 429.0 75.008301 414.0 77.857002 109.0 85.029297 671.0 87.0084 159.0 89.0242 221.0 91.912598 137.0 94.153999 133.0 99.008499 151.0 101.0243 154.0 103.003601 171.0 111.1558 117.0 112.985397 178.0 113.024498 999.0 117.019402 122.0 131.772507 139.0 138.214493 138.0 191.055298 139.0 208.617203 130.0 236.606796 124.0 267.072815 185.0 275.202087 442.0 293.212494 494.0 330.958588 141.0 335.221588 148.0 413.697693 148.0 465.825714 172.0 490.374207 150.0 499.303192 142.0 543.28009 558.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353788 PEPMASS=560.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 411.1955 Da; putative annotation: N/A; putative formula: C19H25N9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:4507 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353788 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353788 SCANS=32249 59.012901 87.0 69.169197 86.0 71.013 156.0 74.788002 68.0 89.023201 175.0 93.900002 75.0 101.023499 110.0 113.023201 92.0 114.054802 121.0 117.061996 72.0 122.828003 66.0 128.034393 999.0 131.034195 156.0 136.039703 151.0 146.045395 72.0 184.070694 82.0 197.091293 69.0 234.515594 75.0 243.099899 370.0 258.620789 75.0 264.967712 82.0 285.417786 77.0 286.639801 81.0 431.196106 182.0 496.243591 223.0 560.236572 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353789 PEPMASS=313.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 98.0432 Da; putative annotation: N/A; putative formula: H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:20230517_03_HETE_100:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353789 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353789 SCANS=32250 51.260101 37.0 55.292099 35.0 57.098598 38.0 59.013699 183.0 63.133202 36.0 64.973503 36.0 67.203903 38.0 67.940903 32.0 69.0345 121.0 73.029503 85.0 73.975304 37.0 81.034401 723.0 83.050003 163.0 87.0084 47.0 87.044899 488.0 92.169403 34.0 93.0345 45.0 95.050003 142.0 97.029099 65.0 109.065903 144.0 110.036797 37.0 111.044899 339.0 113.0242 77.0 115.039597 36.0 117.457603 36.0 119.050201 93.0 121.065804 51.0 123.045403 43.0 123.0812 44.0 125.0242 871.0 125.060501 127.0 130.103394 44.0 131.034805 999.0 137.060593 968.0 143.071198 166.0 155.071304 51.0 158.893097 104.0 161.097397 48.0 165.055893 38.0 169.050598 104.0 187.061096 338.0 189.0923 55.0 189.793793 38.0 202.723206 37.0 216.054794 34.0 263.513092 36.0 300.620789 37.0 303.990204 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353790 PEPMASS=315.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097017_n:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353790 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353790 SCANS=32251 57.033001 117.0 59.012299 575.0 60.759102 78.0 62.812401 71.0 63.257801 80.0 63.285702 75.0 67.006302 86.0 71.012398 86.0 72.991402 120.0 73.027603 81.0 83.048798 515.0 85.027901 352.0 87.006897 175.0 87.043602 350.0 95.048599 107.0 97.027901 191.0 99.043503 218.0 101.059502 165.0 109.064102 154.0 111.043602 110.0 113.023003 110.0 113.058899 120.0 115.038399 183.0 123.043602 196.0 123.079803 78.0 125.059601 196.0 127.075203 168.0 129.054703 98.0 135.080597 89.0 137.059296 254.0 139.075195 97.0 141.229599 86.0 149.023499 142.0 153.018402 142.0 153.054398 999.0 155.069702 103.0 159.102005 219.0 165.090897 150.0 171.065506 119.0 200.403 93.0 251.025101 145.0 269.0336 170.0 297.137512 98.0 297.17099 361.0 315.109406 174.0 315.145691 959.0 315.181885 439.0 315.253113 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353791 PEPMASS=513.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 156.0579 Da; putative annotation: N/A; putative formula: C11H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353791 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353791 SCANS=32252 57.0336 164.0 59.012798 494.0 69.033699 215.0 71.012901 172.0 72.992104 713.0 73.028503 999.0 75.007896 455.0 81.033501 259.0 83.012901 281.0 83.049103 179.0 85.028603 260.0 87.007698 525.0 87.044098 198.0 95.049202 235.0 97.028503 466.0 99.007698 362.0 99.044296 293.0 101.023697 326.0 107.0494 244.0 109.028503 202.0 111.007896 253.0 111.044197 313.0 113.023598 276.0 113.059898 207.0 115.039101 243.0 115.919998 179.0 116.927597 180.0 121.0653 216.0 123.0439 403.0 125.023804 245.0 125.059898 176.0 127.039101 201.0 129.0186 193.0 135.044296 205.0 135.080704 200.0 137.059906 361.0 139.038895 267.0 147.044098 163.0 149.060394 211.0 151.039902 199.0 153.054993 205.0 161.059601 167.0 163.075897 217.0 165.055206 195.0 173.060501 171.0 175.075897 210.0 179.070801 180.0 217.086105 168.0 317.102692 173.0 513.183228 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353792 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.167 Da; putative annotation: N/A; putative formula: C14H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:09_AA_ester_V70_F2:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353792 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353792 SCANS=32253 57.0345 193.0 58.005901 83.0 59.013802 999.0 60.017101 150.0 69.034599 153.0 71.013802 315.0 73.029503 135.0 83.050201 196.0 84.021599 193.0 85.029404 156.0 97.029404 255.0 109.065804 492.0 110.069199 265.0 111.045197 105.0 111.081497 229.0 112.084999 109.0 113.060799 329.0 114.064201 141.0 115.040001 784.0 116.043404 284.0 119.086601 320.0 120.089996 225.0 121.065903 89.0 127.0765 86.0 137.097107 97.0 139.076401 138.0 140.079895 82.0 145.050797 84.0 153.055695 86.0 155.071396 462.0 156.074799 306.0 173.081696 101.0 181.087097 97.0 182.090607 91.0 352.2211 328.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353793 PEPMASS=1142.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 949.3715 Da; putative annotation: N/A; putative formula: C46H59N7O11S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:230926_NEG_B3:scan:196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353793 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353793 SCANS=32254 69.316002 146.0 71.014198 411.0 72.993698 178.0 73.0298 177.0 78.959099 211.0 85.029999 373.0 87.009201 291.0 89.024803 200.0 100.041199 227.0 101.024803 346.0 113.024597 999.0 154.052597 285.0 161.046799 163.0 175.027695 165.0 227.082001 165.0 228.804306 136.0 252.797501 142.0 266.104187 166.0 561.069885 189.0 661.227112 279.0 722.66571 172.0 1117.557251 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353794 PEPMASS=569.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Kanamycin A (delta mass: 86.0307 Da; putative annotation: N/A; putative formula: C3H6N2O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353794 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353794 SCANS=32255 57.0345 27.0 59.013901 999.0 67.050598 15.0 68.995598 18.0 71.013901 232.0 73.029503 132.0 83.013802 40.0 85.029503 73.0 89.024498 100.0 91.461197 55.0 93.034698 13.0 95.013901 21.0 100.902702 10.0 101.024399 136.0 113.024597 105.0 119.035202 45.0 119.050301 204.0 131.035706 10.0 137.061096 32.0 143.034607 10.0 146.037201 12.0 161.045502 22.0 165.055695 12.0 165.127899 17.0 179.056793 19.0 179.071594 20.0 189.129105 18.0 206.522903 10.0 207.139801 58.0 209.1185 70.0 225.149994 93.0 227.129196 383.0 269.139313 18.0 281.103302 80.0 287.152008 12.0 299.113007 57.0 326.191315 12.0 361.295197 60.0 523.345886 72.0 551.250305 61.0 565.3349 11.0 569.258484 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353795 PEPMASS=695.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 492.1506 Da; putative annotation: N/A; putative formula: C22H20N8O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E3_GE3_01_8226:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353795 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353795 SCANS=32256 113.027298 33.0 114.042 49.0 117.034401 22.0 119.050697 428.0 119.927597 28.0 145.0289 880.0 147.094299 11.0 148.703705 32.0 152.396896 16.0 162.030396 20.0 163.039703 999.0 181.0616 79.0 201.091904 27.0 205.056 31.0 233.084793 22.0 247.073502 61.0 249.066895 58.0 250.117096 18.0 291.085999 67.0 307.073212 31.0 309.093109 38.0 323.079315 26.0 323.413513 39.0 342.979187 44.0 377.127289 121.0 419.129211 103.0 473.159485 39.0 491.151703 59.0 634.049011 34.0 635.195312 759.0 636.194275 14.0 636.621521 13.0 637.513489 26.0 653.212585 231.0 693.732117 12.0 694.108887 16.0 695.21582 797.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353796 PEPMASS=1124.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 945.8712 Da; putative annotation: N/A; putative formula: C57H107N11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:531_SPC-WM_n:scan:8871 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353796 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353796 SCANS=32257 83.013199 517.0 85.028397 128.0 89.023399 472.0 97.436203 82.0 101.023697 527.0 113.023598 999.0 114.005699 71.0 119.033501 142.0 125.023499 96.0 129.374405 81.0 143.034302 174.0 161.044205 134.0 248.440308 90.0 255.232498 459.0 269.249115 294.0 280.265991 115.0 281.248901 358.0 282.252014 110.0 283.263885 717.0 297.280212 216.0 305.043304 335.0 345.744385 82.0 355.270294 88.0 377.244385 106.0 394.369812 96.0 632.602417 382.0 660.628601 271.0 930.36908 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353797 PEPMASS=758.542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 577.4698 Da; putative annotation: N/A; putative formula: C35H63NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096973_n:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353797 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353797 SCANS=32258 58.948002 75.0 59.012402 386.0 59.681198 71.0 71.012299 192.0 71.377403 76.0 74.023201 999.0 81.738098 83.0 86.156998 97.0 89.022697 456.0 90.609596 69.0 91.284698 77.0 97.951202 77.0 101.022797 291.0 113.0233 152.0 119.033302 246.0 121.333504 81.0 121.999901 97.0 122.671097 103.0 133.986603 84.0 163.062698 93.0 225.221298 94.0 302.748505 93.0 656.285828 97.0 758.526489 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353798 PEPMASS=326.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 149.025 Da; putative annotation: N/A; putative formula: C5H4N5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353798 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353798 SCANS=32259 55.018002 97.0 57.0336 42.0 58.028999 197.0 59.013 238.0 69.033997 24.0 71.0131 276.0 72.992401 98.0 73.028801 22.0 74.005997 24.0 75.008102 220.0 78.958504 662.0 79.956902 305.0 80.050003 27.0 81.033997 34.0 83.013199 65.0 85.0289 109.0 87.008301 723.0 88.011299 20.0 92.082199 47.0 94.029297 27.0 96.045097 71.0 96.959801 999.0 96.969101 170.0 98.060997 23.0 98.955704 26.0 105.018997 38.0 108.045197 32.0 109.029297 78.0 110.061203 32.0 112.040398 27.0 112.052101 58.0 113.024696 22.0 122.061302 21.0 126.056 22.0 132.439301 19.0 135.029999 123.0 138.056 31.0 142.050995 42.0 149.045395 297.0 168.066696 41.0 177.040405 136.0 179.056595 40.0 181.142502 24.0 191.0569 86.0 209.104996 27.0 219.565598 18.0 220.339096 17.0 225.135101 19.0 227.113602 28.0 290.087708 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353799 PEPMASS=822.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""FRUCTOSE 1,6-BIPHOSPHATE"" (delta mass: 483.164 Da; putative annotation: N/A; putative formula: C24H25N3O8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353799 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353799 SCANS=32260 69.782402 13.0 78.958504 576.0 96.9636 15.0 96.969299 320.0 111.019402 42.0 130.256805 13.0 138.248505 13.0 145.742996 12.0 150.979797 21.0 158.924698 73.0 162.924301 14.0 176.935806 14.0 183.703796 11.0 211.000702 89.0 211.705597 13.0 241.011002 202.0 272.957489 78.0 274.680511 15.0 280.022186 51.0 305.01709 31.0 320.620087 15.0 320.978088 67.0 323.02829 999.0 341.307098 15.0 384.983795 107.0 385.640991 12.0 402.996796 18.0 657.638489 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353800 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 202.064 Da; putative annotation: N/A; putative formula: C5H10N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353800 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353800 SCANS=32261 50.527302 159.0 59.0131 441.0 71.013 318.0 72.992203 274.0 73.028397 330.0 75.007896 210.0 77.274101 144.0 78.985298 161.0 80.964401 257.0 83.013 195.0 85.028503 407.0 87.008003 373.0 89.023499 176.0 92.920799 143.0 93.262299 157.0 95.989098 175.0 101.023399 159.0 102.032898 146.0 106.064796 159.0 111.045097 203.0 113.0243 218.0 125.023903 215.0 135.080795 192.0 159.083298 177.0 165.054199 160.0 219.068298 175.0 225.530304 378.0 235.096695 179.0 307.119904 196.0 369.117706 325.0 369.162415 199.0 413.099396 565.0 413.158508 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353801 PEPMASS=571.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 202.0998 Da; putative annotation: N/A; putative formula: C6H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_14:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353801 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353801 SCANS=32262 57.0336 122.0 59.012901 217.0 68.997398 123.0 71.012802 195.0 72.992203 340.0 73.028603 604.0 75.007896 125.0 79.956398 560.0 80.964203 999.0 83.012901 142.0 83.049301 126.0 85.028397 215.0 87.007797 277.0 95.012604 127.0 97.028503 233.0 99.007698 250.0 99.0439 169.0 101.023499 157.0 107.049004 138.0 109.028397 168.0 111.008102 151.0 111.044296 170.0 113.023399 174.0 113.060402 162.0 116.927902 216.0 121.065002 197.0 123.044098 217.0 125.023598 211.0 125.059799 148.0 129.018402 145.0 135.0448 131.0 139.039505 211.0 149.060104 176.0 151.0755 163.0 153.055405 152.0 155.033905 115.0 161.060196 118.0 165.055206 140.0 167.034897 171.0 175.076096 153.0 177.055603 141.0 179.070999 185.0 181.050293 113.0 195.066193 114.0 201.092896 127.0 215.071106 113.0 219.065002 119.0 225.921799 124.0 233.119797 114.0 571.148682 662.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353802 PEPMASS=427.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_10_NEG:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353802 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353802 SCANS=32263 52.689201 114.0 56.9104 106.0 57.0336 478.0 59.012798 696.0 68.116898 102.0 69.033501 140.0 71.012901 205.0 72.992104 175.0 73.028397 213.0 78.9179 126.0 79.516602 104.0 83.049103 197.0 85.028603 221.0 87.007698 999.0 87.044098 116.0 92.989304 127.0 97.028198 271.0 97.064796 279.0 99.043999 389.0 103.5868 115.0 109.065002 166.0 111.007896 139.0 111.044502 200.0 113.023697 143.0 113.059601 240.0 123.080002 241.0 125.0597 163.0 127.039299 349.0 135.079895 127.0 137.059799 200.0 139.075394 312.0 143.070099 267.0 151.075195 114.0 153.053802 150.0 167.071106 117.0 177.092499 141.0 220.481796 504.0 323.604187 114.0 427.197113 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353803 PEPMASS=529.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose (delta mass: 188.1926 Da; putative annotation: N/A; putative formula: C15H24O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T33_Final:scan:13061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353803 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353803 SCANS=32264 51.073002 66.0 51.312302 60.0 59.013199 294.0 71.013397 332.0 75.0084 325.0 81.959396 77.0 85.029198 390.0 87.0084 124.0 89.0242 176.0 91.913498 193.0 92.386299 88.0 95.013901 157.0 99.008698 128.0 110.142403 80.0 113.024597 647.0 130.943695 73.0 141.736893 86.0 146.9384 96.0 159.899902 89.0 166.646698 89.0 189.414902 89.0 205.194 88.0 249.061401 223.0 267.072388 170.0 279.233002 999.0 280.236389 285.0 294.987915 104.0 352.29599 94.0 379.441193 109.0 402.757507 96.0 478.548309 95.0 529.30188 296.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353804 PEPMASS=311.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 148.0377 Da; putative annotation: N/A; putative formula: C6H12S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:4591 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353804 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353804 SCANS=32265 51.022099 171.0 57.029701 400.0 59.011101 400.0 60.747799 171.0 60.991199 171.0 61.986301 171.0 67.014801 171.0 71.0131 599.0 72.8918 171.0 75.006699 171.0 83.010101 200.0 85.027397 999.0 85.998199 171.0 87.009903 171.0 89.024498 171.0 95.0121 599.0 101.024902 200.0 113.023598 999.0 143.037399 171.0 154.941803 171.0 165.035507 171.0 180.108002 171.0 181.072998 171.0 183.010895 400.0 190.949097 171.0 194.102203 171.0 203.073196 171.0 224.046097 171.0 232.921097 200.0 293.198212 171.0 311.169495 799.0 311.303406 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353805 PEPMASS=322.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 161.0701 Da; putative annotation: N/A; putative formula: C7H7N5)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:QC01_neg-milk:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353805 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353805 SCANS=32266 41.999901 172.0 42.5756 147.0 55.018101 147.0 56.011799 147.0 59.012798 516.0 60.860199 147.0 61.985901 344.0 71.050499 147.0 73.029404 688.0 73.316704 147.0 74.026001 147.0 82.031799 147.0 83.011002 344.0 87.0056 147.0 96.021202 147.0 100.038101 860.0 101.021698 999.0 101.7136 147.0 103.038902 147.0 109.030998 147.0 113.024696 344.0 118.030296 147.0 125.093803 147.0 142.0504 172.0 146.034302 147.0 146.751907 147.0 154.045303 147.0 160.059601 147.0 164.901596 147.0 187.013397 147.0 190.977905 147.0 193.018707 147.0 202.992798 147.0 233.154694 147.0 234.052597 147.0 255.988495 147.0 259.118988 147.0 260.063202 147.0 322.195801 344.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353806 PEPMASS=558.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 349.1746 Da; putative annotation: N/A; putative formula: C16H31NO3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S71_neg_1:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353806 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353806 SCANS=32267 51.175301 53.0 57.924599 47.0 57.937901 45.0 59.012901 471.0 71.013 126.0 83.012802 64.0 89.023499 207.0 89.889198 67.0 100.039497 932.0 101.023598 555.0 101.966904 52.0 119.034103 999.0 142.050293 104.0 182.118698 161.0 191.056702 133.0 197.286102 52.0 200.129196 507.0 220.082199 149.0 220.206696 83.0 220.230896 105.0 255.312698 44.0 349.774689 52.0 402.753601 50.0 412.145203 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353807 PEPMASS=873.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.088 Da; putative annotation: N/A; putative formula: C42H32O-1S6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SPC-WM_n:scan:6695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353807 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353807 SCANS=32268 83.013 34.0 85.029099 45.0 89.023598 999.0 89.029999 43.0 101.023598 765.0 101.070702 30.0 113.023697 404.0 119.034103 212.0 131.034607 70.0 143.034607 88.0 149.045303 35.0 239.238907 50.0 280.264587 169.0 305.049286 101.0 308.262299 34.0 337.348297 100.0 383.353912 60.0 408.386292 79.0 464.866302 39.0 509.583588 36.0 646.61322 419.0 647.623474 132.0 664.622314 68.0 681.497192 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353808 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Acetylpyrrole (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S75_neg_2:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353808 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353808 SCANS=32269 58.028801 199.0 59.012798 98.0 80.0495 286.0 110.024101 79.0 124.039703 576.0 124.075699 194.0 125.060097 112.0 126.055099 202.0 139.026703 257.0 168.030106 154.0 168.065796 999.0 168.084198 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353809 PEPMASS=812.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 651.1888 Da; putative annotation: N/A; putative formula: C32H33N3O10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:6767 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353809 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353809 SCANS=32270 78.958199 30.0 83.012802 35.0 85.028801 56.0 87.007401 37.0 88.039398 21.0 89.023499 999.0 89.0299 32.0 89.3741 16.0 95.012802 52.0 96.2565 17.0 101.023399 738.0 101.031097 34.0 113.023499 373.0 113.031799 32.0 119.033997 196.0 123.253998 15.0 131.034302 48.0 140.963394 15.0 143.033905 57.0 149.044006 31.0 149.397705 18.0 168.041702 106.0 179.055496 33.0 239.237198 55.0 278.248993 38.0 280.264008 233.0 290.246796 19.0 305.038391 45.0 308.258301 53.0 323.33139 147.0 351.326111 32.0 353.343994 20.0 368.356293 19.0 369.336792 78.0 394.367889 147.0 422.368805 21.0 545.598206 20.0 632.597778 376.0 648.309082 20.0 650.607971 80.0 777.624512 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353810 PEPMASS=824.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.5183 Da; putative annotation: N/A; putative formula: C38H69N3O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6178 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353810 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353810 SCANS=32271 83.013298 32.0 85.028702 71.0 87.007896 29.0 88.039597 36.0 89.017097 17.0 89.023598 999.0 95.013199 62.0 101.0177 10.0 101.023598 848.0 113.023598 388.0 119.034203 233.0 125.023903 11.0 131.034302 43.0 143.034302 63.0 149.045197 25.0 161.0448 34.0 179.055496 39.0 215.718903 15.0 215.739807 16.0 237.223602 10.0 239.237701 98.0 262.254303 12.0 269.250305 13.0 278.248413 19.0 280.264404 263.0 290.249115 36.0 298.274994 12.0 305.0271 12.0 308.260498 61.0 335.332397 186.0 363.327698 46.0 365.343903 44.0 381.337891 81.0 406.368713 159.0 434.36261 14.0 614.58197 10.0 616.606018 23.0 626.586914 20.0 644.598083 372.0 662.609802 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353811 PEPMASS=826.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.1819 Da; putative annotation: N/A; putative formula: C20H39N7O12S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6878 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353811 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353811 SCANS=32272 83.012901 36.0 85.028397 48.0 87.007698 24.0 88.039597 25.0 89.023598 999.0 89.029999 27.0 95.012604 39.0 101.016502 38.0 101.023598 670.0 104.719597 17.0 106.475197 19.0 113.015701 18.0 113.023697 345.0 119.033997 173.0 131.033997 42.0 143.033997 56.0 149.044907 20.0 161.0448 35.0 168.042404 48.0 179.055298 41.0 239.237503 66.0 280.264709 181.0 283.361298 20.0 290.249115 27.0 305.0401 62.0 308.259491 50.0 337.347504 152.0 365.341797 47.0 367.3573 29.0 382.370392 20.0 383.350189 71.0 408.382812 132.0 646.614807 371.0 664.620117 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353812 PEPMASS=425.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-bromo-1H-indole-2-carboxylate (delta mass: 173.056 Da; putative annotation: N/A; putative formula: C5H3N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL6_neg-rf:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353812 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353812 SCANS=32273 61.985199 65.0 78.912498 999.0 79.948402 65.0 80.913803 327.0 84.007301 65.0 96.958397 261.0 118.985199 65.0 147.040497 65.0 153.015305 131.0 163.8918 56.0 169.001205 56.0 170.022202 56.0 171.097794 65.0 179.007401 56.0 184.811295 56.0 185.050201 56.0 190.067795 56.0 191.045593 56.0 197.993896 56.0 198.793701 65.0 199.293304 56.0 200.788101 65.0 202.010696 56.0 205.054306 65.0 209.074707 56.0 211.142395 65.0 216.059601 56.0 217.058502 56.0 223.066895 65.0 269.058899 65.0 271.054413 65.0 277.101288 65.0 283.0755 65.0 285.058105 65.0 297.154694 65.0 301.087494 65.0 315.063293 65.0 323.08139 65.0 329.093506 65.0 345.100891 327.0 351.321503 65.0 365.343689 65.0 380.975006 131.0 381.200012 131.0 383.346008 131.0 389.174011 131.0 407.151489 65.0 409.164612 65.0 425.102997 261.0 425.247894 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353813 PEPMASS=721.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Maltotetraose (delta mass: 56.1501 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T11_Final:scan:13108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353813 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353813 SCANS=32274 55.550499 61.0 55.6689 62.0 57.463402 68.0 59.013199 403.0 63.2621 65.0 67.809303 71.0 71.013199 276.0 73.147697 70.0 85.029099 108.0 87.008301 115.0 89.024002 530.0 92.480698 78.0 95.210602 73.0 101.024101 398.0 112.985802 109.0 113.024498 270.0 118.6409 82.0 119.035004 129.0 122.617699 99.0 125.0243 228.0 129.781403 80.0 132.3815 88.0 143.034897 94.0 185.275101 79.0 208.587204 89.0 226.299896 91.0 235.082397 98.0 255.233307 196.0 257.371094 81.0 261.363403 82.0 277.216797 999.0 278.22049 167.0 315.816193 81.0 320.789093 83.0 333.004303 94.0 395.002106 93.0 397.134613 265.0 557.50293 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353814 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 64.0472 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_088:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353814 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353814 SCANS=32275 57.033401 597.0 59.012699 999.0 63.046501 159.0 69.033203 210.0 71.049004 206.0 72.991501 268.0 73.028099 371.0 83.048897 204.0 87.007301 444.0 96.958702 265.0 99.044296 172.0 109.064201 297.0 126.9021 261.0 135.081207 222.0 139.077103 214.0 149.0952 277.0 153.088303 193.0 161.093704 177.0 179.105896 253.0 245.146103 197.0 275.200989 229.0 319.195099 183.0 363.212708 208.0 407.190704 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353815 PEPMASS=647.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 436.1948 Da; putative annotation: N/A; putative formula: C24H30N4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095801:Small intestinal liquid (negative ionization mode):scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353815 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353815 SCANS=32276 55.017502 72.0 65.669296 32.0 71.012604 172.0 71.589104 38.0 71.921097 52.0 75.007599 37.0 83.012199 84.0 89.023201 56.0 96.914001 131.0 97.028099 95.0 99.0075 281.0 113.023102 67.0 116.927597 78.0 117.927101 44.0 125.023399 44.0 139.038696 37.0 142.026199 84.0 157.049805 368.0 199.300095 43.0 205.702805 41.0 227.382706 44.0 305.123688 72.0 453.198395 77.0 495.208801 278.0 509.223785 333.0 523.23938 54.0 569.242371 87.0 601.267273 66.0 647.277283 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353816 PEPMASS=274.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 95.0379 Da; putative annotation: N/A; putative formula: C5H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC01_Hilic_neg:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353816 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353816 SCANS=32277 61.987999 30.0 70.031403 42.0 71.016098 142.0 79.958199 208.0 83.023102 11.0 84.0214 12.0 84.043297 35.0 85.030602 46.0 87.008797 70.0 89.0243 999.0 99.010101 112.0 99.0317 37.0 100.040901 232.0 101.022202 50.0 112.040901 66.0 121.001999 41.0 126.059502 14.0 130.088196 86.0 132.039597 72.0 134.037201 44.0 136.0457 15.0 140.032806 45.0 140.045197 59.0 154.052094 62.0 159.885895 79.0 182.055496 17.0 187.0634 69.0 202.067398 178.0 232.076706 115.0 232.092804 86.0 274.054596 42.0 274.089508 42.0 274.10321 62.0 274.1604 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353817 PEPMASS=273.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 61.9798 Da; putative annotation: N/A; putative formula: C4H-2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_1_C18neg:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353817 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353817 SCANS=32278 50.0452 120.0 59.012501 762.0 61.338799 162.0 71.012398 215.0 72.9916 160.0 78.977699 128.0 82.580399 132.0 85.028099 291.0 101.022903 261.0 128.158295 132.0 131.0336 193.0 166.918701 152.0 191.4077 147.0 193.050095 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353818 PEPMASS=850.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 689.6306 Da; putative annotation: N/A; putative formula: C40H79N7O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SFG-WM_n:scan:6338 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353818 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353818 SCANS=32279 78.957703 56.0 83.012604 37.0 85.028397 75.0 87.0075 48.0 89.023399 999.0 101.016296 51.0 101.023399 821.0 113.023499 442.0 119.033798 222.0 131.0336 51.0 143.034195 40.0 166.780594 28.0 168.042007 187.0 179.055405 43.0 214.540207 31.0 237.221497 42.0 239.236801 34.0 278.247711 122.0 280.264191 197.0 305.036896 91.0 334.281494 49.0 335.291901 64.0 361.345703 78.0 363.363312 79.0 391.359802 34.0 403.259003 63.0 409.360199 36.0 432.384094 77.0 434.397186 40.0 439.751709 31.0 670.609924 305.0 688.619507 91.0 798.655518 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353819 PEPMASS=853.762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.7166 Da; putative annotation: N/A; putative formula: C45H92N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:851_SPC-WM_n:scan:6880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353819 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353819 SCANS=32280 76.908699 35.0 83.0131 45.0 85.028503 104.0 87.007896 58.0 89.023598 999.0 90.026901 56.0 101.023598 834.0 102.026802 70.0 113.023697 345.0 114.026703 46.0 119.034401 210.0 119.042702 48.0 122.4851 42.0 143.0345 57.0 146.242493 35.0 215.740997 73.0 239.237701 80.0 280.263702 168.0 281.268585 99.0 305.032104 39.0 306.290985 35.0 363.36261 99.0 364.366486 113.0 434.403595 81.0 435.4021 89.0 460.824188 38.0 672.630615 48.0 673.633423 326.0 691.63739 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353820 PEPMASS=189.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.0156 Da; putative annotation: N/A; putative formula: HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Q:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353820 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353820 SCANS=32281 79.956902 23.0 92.050003 20.0 99.081299 136.0 100.9534 22.0 107.050102 20.0 108.053596 14.0 109.029404 141.0 110.032997 11.0 116.050499 29.0 118.066101 163.0 118.994904 19.0 127.076401 132.0 128.050507 153.0 129.055695 334.0 130.058701 19.0 131.037598 149.0 144.045395 999.0 145.086899 22.0 146.061005 160.0 171.066299 31.0 172.040298 56.0 188.9841 45.0 189.001205 33.0 189.076797 194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353821 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_D5:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353821 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353821 SCANS=32282 50.3969 74.0 57.034 176.0 59.013302 999.0 68.444702 88.0 71.013603 149.0 73.029099 141.0 83.050003 161.0 85.029198 254.0 91.865303 98.0 95.050301 111.0 97.028999 183.0 99.045197 160.0 109.065903 150.0 115.0401 159.0 125.097198 125.0 137.062103 113.0 139.039795 88.0 154.997803 92.0 165.092804 94.0 169.087708 133.0 209.119598 118.0 221.290207 97.0 253.180801 118.0 297.112793 177.0 297.171387 435.0 341.103302 202.0 341.161102 888.0 341.199188 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353822 PEPMASS=1075.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 914.3771 Da; putative annotation: N/A; putative formula: C48H58N4O12S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083473:NIH_NP_neg_Plate_14:scan:2925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353822 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353822 SCANS=32283 59.012402 43.0 71.012398 106.0 73.028 15.0 81.033203 11.0 83.012398 39.0 85.028099 25.0 87.007599 28.0 89.023003 79.0 97.028198 18.0 99.043701 999.0 101.022797 88.0 113.023102 121.0 113.059402 16.0 119.033501 32.0 125.023102 135.0 141.054306 13.0 143.0336 58.0 161.044205 42.0 167.033905 15.0 179.054901 45.0 191.0336 11.0 203.055893 32.0 221.065308 12.0 245.067307 14.0 287.078094 15.0 305.087006 26.0 467.139008 14.0 937.291199 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353823 PEPMASS=315.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 124.0165 Da; putative annotation: N/A; putative formula: C6H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353823 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353823 SCANS=32284 53.949402 96.0 57.266602 100.0 59.012402 469.0 71.012398 363.0 73.085999 103.0 73.266701 98.0 75.007202 256.0 75.444504 123.0 77.245201 98.0 81.774803 102.0 84.063202 105.0 85.027901 477.0 87.007301 224.0 89.022903 133.0 95.012299 151.0 99.007004 200.0 113.022797 275.0 117.0177 155.0 123.0075 194.0 124.015297 589.0 139.038605 999.0 140.210693 110.0 145.401794 110.0 194.685303 146.0 208.848907 118.0 235.059998 109.0 315.071106 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353824 PEPMASS=813.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 652.1794 Da; putative annotation: N/A; putative formula: C26H40N2O11S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:732_SPC-WM_n:scan:6571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353824 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353824 SCANS=32285 78.958298 29.0 83.013199 46.0 85.028801 61.0 87.007698 33.0 88.039597 42.0 89.023697 999.0 90.026901 40.0 95.012901 58.0 101.023598 783.0 101.034698 13.0 102.0271 40.0 113.023697 386.0 113.032799 11.0 114.026802 18.0 119.034203 216.0 131.034805 44.0 143.034302 64.0 149.045105 24.0 161.044998 27.0 168.042206 55.0 179.055801 22.0 239.238297 65.0 240.240997 15.0 266.249695 14.0 278.249512 13.0 280.264496 217.0 281.268188 55.0 290.248505 11.0 305.045288 22.0 308.259705 53.0 309.263306 14.0 323.331909 139.0 324.335114 36.0 351.327606 30.0 353.343506 27.0 368.351807 10.0 369.338806 50.0 370.34079 23.0 394.368713 113.0 395.371796 43.0 426.995789 12.0 568.704712 11.0 604.593079 13.0 632.599609 188.0 633.603821 192.0 650.612488 54.0 651.613708 47.0 812.664795 12.0 813.658508 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353825 PEPMASS=180.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Lyxose (delta mass: 31.0138 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS7560:009_QC:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353825 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353825 SCANS=32286 59.013599 173.0 71.014 77.0 75.008698 42.0 81.0345 22.0 83.014 28.0 85.029503 146.0 89.0243 162.0 97.029503 77.0 101.024101 27.0 131.035202 137.0 135.030106 11.0 161.045898 443.0 162.048706 37.0 163.039993 14.0 178.858002 29.0 179.055801 999.0 179.860397 23.0 180.059296 72.0 180.067093 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353826 PEPMASS=327.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 164.1526 Da; putative annotation: N/A; putative formula: C12H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Lo.pe._1-D,5_01_16816:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353826 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353826 SCANS=32287 65.174599 55.0 68.153503 55.0 91.766602 52.0 103.790604 60.0 107.617302 71.0 111.093597 52.0 119.0867 54.0 121.115501 60.0 123.078201 57.0 135.084503 60.0 137.061203 66.0 137.097595 52.0 158.0103 65.0 165.191101 55.0 174.952499 76.0 181.148895 77.0 183.109497 60.0 185.111496 58.0 189.618805 57.0 193.172699 54.0 195.134003 54.0 201.117798 85.0 207.175507 52.0 219.178101 55.0 223.165802 123.0 226.990295 61.0 233.151901 54.0 235.168594 82.0 241.110703 52.0 247.166794 50.0 251.163101 90.0 252.997299 74.0 253.179306 402.0 255.113098 63.0 255.178299 54.0 267.196808 120.0 268.938904 52.0 269.089691 57.0 273.181885 90.0 274.178894 80.0 281.215698 58.0 283.184509 304.0 286.178589 55.0 291.199005 90.0 307.198914 57.0 309.203796 225.0 310.162292 50.0 325.183105 61.0 327.123993 87.0 327.218506 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353827 PEPMASS=367.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOSE (delta mass: 26.0671 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T01_D2_1_NEG:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353827 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353827 SCANS=32288 57.033501 249.0 59.012798 338.0 63.961399 99.0 71.012703 114.0 71.049202 136.0 72.991997 137.0 73.028397 188.0 79.956497 217.0 80.915901 69.0 80.964203 293.0 83.049103 118.0 85.028397 137.0 87.007599 137.0 87.044197 96.0 95.049202 107.0 96.959297 195.0 97.064903 137.0 99.044197 114.0 109.064697 106.0 111.044296 120.0 111.080803 74.0 113.023399 81.0 115.039101 106.0 115.919998 67.0 121.064796 73.0 123.080498 101.0 125.060402 76.0 137.060303 82.0 137.095901 67.0 139.075897 75.0 149.096405 70.0 163.075394 68.0 177.090698 66.0 191.106705 72.0 207.101501 67.0 217.122894 104.0 220.848801 164.0 261.149689 116.0 291.159302 79.0 305.176788 95.0 323.095612 91.0 323.146301 69.0 323.185303 115.0 323.222809 70.0 349.162598 66.0 349.203003 127.0 367.084106 154.0 367.126007 488.0 367.173004 349.0 367.214111 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353828 PEPMASS=205.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 11.9629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353828 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353828 SCANS=32289 53.07 125.0 55.017799 161.0 55.883701 149.0 57.033401 182.0 59.012798 998.0 59.317101 130.0 62.563702 144.0 71.012802 873.0 72.991997 611.0 73.028297 223.0 75.007698 911.0 83.012802 287.0 83.657898 159.0 85.028198 164.0 85.354202 128.0 87.007599 539.0 87.948303 132.0 88.986801 245.0 89.023201 181.0 97.0541 144.0 99.007698 843.0 103.002602 153.0 104.265701 131.0 111.007698 262.0 112.986801 209.0 115.002602 999.0 115.005302 182.0 115.716797 152.0 116.078003 137.0 117.646896 145.0 129.018097 436.0 130.964798 296.0 133.013107 161.0 133.504807 139.0 136.116501 187.0 142.997696 277.0 147.679596 176.0 154.997299 166.0 158.950195 232.0 158.960205 514.0 177.005997 146.0 193.072006 138.0 198.718903 149.0 201.053802 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353829 PEPMASS=467.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 276.1724 Da; putative annotation: N/A; putative formula: C17H24O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353829 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353829 SCANS=32290 57.033501 185.0 59.012798 263.0 68.9944 232.0 69.033501 100.0 71.012901 329.0 72.991997 113.0 73.028397 206.0 75.007797 85.0 83.012802 82.0 83.049103 99.0 85.028397 271.0 87.007599 190.0 87.043999 158.0 89.023003 83.0 97.028397 133.0 97.064697 85.0 99.007698 890.0 99.043999 215.0 101.023102 117.0 109.028099 90.0 109.065002 118.0 111.044098 201.0 112.984596 292.0 113.023598 232.0 113.059303 73.0 115.0392 76.0 117.018799 241.0 121.028397 131.0 121.065201 102.0 123.044197 138.0 125.059601 89.0 137.059204 81.0 139.075607 73.0 141.018707 330.0 179.0345 77.0 222.121307 124.0 275.163605 71.0 278.10321 91.0 291.1604 89.0 293.128998 125.0 293.176514 71.0 309.1698 220.0 337.118195 213.0 337.201904 176.0 367.213104 999.0 368.215912 205.0 369.227997 86.0 423.239594 75.0 424.114502 192.0 467.266693 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353830 PEPMASS=842.676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 681.6305 Da; putative annotation: N/A; putative formula: C43H79N5O)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084187:21-1:scan:4948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353830 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353830 SCANS=32291 59.014 815.0 71.014 999.0 72.993103 53.0 73.022003 34.0 73.029701 49.0 76.578796 37.0 83.014198 40.0 85.0298 183.0 85.407898 37.0 89.024696 746.0 95.014297 75.0 101.024696 746.0 113.024498 376.0 115.921204 47.0 119.0354 313.0 143.034897 50.0 152.821106 36.0 158.975296 47.0 237.2229 46.0 263.238312 42.0 353.342712 52.0 378.37439 155.0 634.618774 151.0 796.66803 925.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353831 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 156.0788 Da; putative annotation: N/A; putative formula: C8H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353831 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353831 SCANS=32292 51.6297 30.0 57.033699 54.0 59.012901 150.0 69.033699 54.0 71.012802 483.0 72.991997 109.0 73.028603 134.0 75.007896 67.0 81.033302 68.0 83.012703 40.0 83.049202 68.0 85.028603 142.0 87.007896 130.0 87.043999 83.0 89.023804 41.0 97.0289 90.0 97.693199 39.0 99.044197 264.0 101.023598 134.0 107.0494 46.0 107.311501 32.0 111.0439 227.0 113.023697 37.0 113.0597 54.0 115.039101 94.0 115.920303 39.0 116.927299 32.0 123.044502 48.0 125.059998 56.0 127.0392 72.0 131.034195 48.0 137.059494 55.0 139.039307 40.0 145.049896 38.0 155.072098 52.0 217.376205 32.0 225.6828 71.0 271.635803 37.0 285.131409 38.0 303.101288 53.0 303.136902 67.0 311.117188 41.0 329.083893 58.0 329.126099 83.0 347.093292 87.0 347.13501 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353832 PEPMASS=674.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 525.4408 Da; putative annotation: N/A; putative formula: C32H55N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:3103 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353832 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353832 SCANS=32293 53.127399 71.0 55.189098 58.0 59.0126 294.0 71.012604 638.0 72.273399 63.0 72.991997 117.0 75.007599 172.0 75.808899 75.0 85.028297 660.0 87.007599 230.0 89.023102 148.0 90.038002 58.0 99.007896 73.0 99.891403 76.0 113.0233 999.0 117.018204 70.0 118.3433 64.0 131.034195 73.0 131.403305 70.0 135.086197 59.0 170.847702 69.0 174.978394 57.0 188.933807 63.0 197.171906 87.0 219.352402 543.0 219.365707 111.0 243.184799 65.0 248.773499 63.0 261.842712 63.0 445.671906 65.0 456.611511 69.0 631.515381 71.0 637.363586 68.0 674.486023 601.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353833 PEPMASS=838.722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 677.6762 Da; putative annotation: N/A; putative formula: C42H87N5O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:540_SPC-WM_n:scan:6520 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353833 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353833 SCANS=32294 78.958298 11.0 83.0131 39.0 85.0289 68.0 87.008102 43.0 88.039597 33.0 89.023697 999.0 89.040001 11.0 95.013 49.0 101.023598 816.0 113.023697 406.0 119.034103 268.0 131.0345 48.0 143.034607 51.0 149.0448 18.0 152.996002 55.0 161.045105 29.0 179.055893 30.0 215.733002 21.0 239.238007 105.0 241.945206 12.0 250.255096 10.0 262.256012 13.0 266.249207 14.0 267.233704 11.0 269.249512 14.0 278.248413 26.0 280.264709 254.0 283.263885 71.0 290.249207 23.0 305.048615 15.0 308.259613 51.0 309.28009 13.0 349.348114 204.0 377.341492 39.0 379.358704 34.0 394.371002 10.0 395.35321 93.0 419.2565 12.0 420.384186 143.0 546.276001 12.0 588.648315 11.0 626.767578 10.0 628.599609 12.0 630.620178 16.0 640.599976 24.0 658.614624 365.0 676.625427 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353834 PEPMASS=355.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 124.0528 Da; putative annotation: N/A; putative formula: C7H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run933:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353834 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353834 SCANS=32295 108.021698 63.0 109.029503 69.0 121.029701 17.0 123.045197 112.0 145.029495 46.0 159.045197 60.0 160.052994 536.0 171.045303 12.0 172.053207 23.0 173.060806 83.0 173.500504 30.0 175.076508 191.0 193.050598 17.0 202.078796 138.0 202.095795 36.0 202.100601 20.0 204.042801 291.0 217.050598 46.0 219.066299 905.0 219.078293 16.0 219.091507 11.0 231.066406 43.0 263.071289 10.0 279.103088 12.0 281.082001 88.0 295.097687 30.0 296.105499 275.0 310.085114 12.0 311.128998 999.0 311.14859 10.0 340.095398 34.0 355.118896 556.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353835 PEPMASS=338.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 159.0977 Da; putative annotation: N/A; putative formula: C2H9N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353835 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353835 SCANS=32296 53.4566 12.0 59.013199 999.0 60.016602 167.0 71.013496 88.0 72.016701 26.0 73.029099 33.0 83.013603 19.0 85.029404 32.0 101.024597 83.0 102.028 19.0 111.831398 16.0 113.024803 19.0 139.872101 17.0 161.045502 50.0 162.048904 44.0 277.129395 52.0 278.132385 288.0 316.338989 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353836 PEPMASS=465.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-PSICOSE (delta mass: 286.0845 Da; putative annotation: N/A; putative formula: C8H20N2O5P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096855_n:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353836 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353836 SCANS=32297 53.936001 64.0 55.4594 62.0 59.012402 372.0 59.014599 56.0 71.012398 510.0 73.028 243.0 82.763702 65.0 85.027901 147.0 89.022903 274.0 96.958603 89.0 99.007103 128.0 101.023003 462.0 108.020203 269.0 109.028099 302.0 110.194504 65.0 113.023003 234.0 123.007301 117.0 123.043999 260.0 125.023499 131.0 137.023193 137.0 138.031693 69.0 142.0336 69.0 148.5802 69.0 152.010406 999.0 153.018204 652.0 153.054794 738.0 155.004501 74.0 161.045197 150.0 165.054901 129.0 165.504395 76.0 167.033997 550.0 171.101501 181.0 193.880295 74.0 195.065506 346.0 197.045303 150.0 311.078308 492.0 315.072998 112.0 315.150787 74.0 329.139893 322.0 329.174286 84.0 332.180908 97.0 401.364899 81.0 465.102386 461.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353837 PEPMASS=1149.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 968.5252 Da; putative annotation: N/A; putative formula: C45H76N8O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G10_GG10_01_3240:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353837 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353837 SCANS=32298 71.014603 39.0 83.014503 94.0 85.032799 61.0 87.0103 99.0 89.026901 129.0 99.008598 45.0 101.023804 306.0 109.031799 87.0 113.025703 200.0 115.039398 53.0 119.030899 31.0 125.025703 65.0 126.029099 25.0 127.0383 106.0 131.033401 76.0 142.991501 25.0 143.036102 130.0 145.052704 77.0 156.069397 28.0 161.046005 177.0 162.048706 32.0 163.057693 50.0 179.0578 30.0 187.058594 29.0 205.075302 76.0 221.053207 29.0 231.085297 30.0 247.087296 134.0 265.093506 26.0 289.0867 85.0 307.098206 27.0 409.310394 30.0 441.301788 28.0 455.343597 33.0 529.611023 26.0 533.680786 65.0 559.092285 29.0 633.435608 144.0 634.433289 29.0 637.619873 29.0 795.388916 38.0 795.493896 187.0 796.503296 80.0 939.548889 97.0 941.523071 82.0 942.572693 34.0 1101.529541 26.0 1103.608276 999.0 1104.608154 504.0 1105.597534 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353838 PEPMASS=308.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 115.0982 Da; putative annotation: N/A; putative formula: C2H9N7O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2862 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353838 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353838 SCANS=32299 57.034 12.0 58.0285 47.0 59.013901 78.0 71.013 65.0 74.990501 114.0 97.028 15.0 103.003403 16.0 114.093498 75.0 128.041702 18.0 128.071106 35.0 130.086594 538.0 135.068695 18.0 142.050797 111.0 144.101898 398.0 151.051895 19.0 162.0242 277.0 164.068802 159.0 176.039902 340.0 177.043304 31.0 182.101105 63.0 188.091797 999.0 206.081696 100.0 210.074402 23.0 218.049194 172.0 222.130493 35.0 308.079803 136.0 308.13501 150.0 308.153687 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353839 PEPMASS=543.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 318.2188 Da; putative annotation: N/A; putative formula: C20H30O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T45_Pre:scan:12262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353839 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353839 SCANS=32300 51.4846 61.0 52.268501 60.0 53.745899 66.0 54.4557 55.0 59.013199 617.0 61.4655 69.0 61.987598 295.0 63.976799 65.0 71.013298 433.0 73.523598 65.0 75.008202 499.0 81.911201 67.0 85.028999 571.0 87.008301 288.0 89.023903 206.0 95.013496 127.0 97.341599 76.0 99.008499 246.0 101.023903 86.0 103.003601 105.0 113.0242 999.0 113.027802 92.0 115.339897 77.0 117.019302 105.0 121.102097 119.0 129.019196 175.0 136.607407 74.0 138.205002 71.0 143.099594 77.0 171.102493 125.0 172.606705 84.0 183.139099 94.0 235.170197 204.0 249.061096 226.0 267.072388 202.0 275.201599 306.0 276.205414 136.0 288.793793 73.0 293.211914 412.0 311.049713 98.0 335.22171 178.0 336.224487 117.0 337.238312 196.0 340.376099 80.0 341.633087 83.0 342.539398 80.0 401.484711 85.0 543.279419 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353840 PEPMASS=469.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 244.1101 Da; putative annotation: N/A; putative formula: C15H16O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353840 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353840 SCANS=32301 57.0336 233.0 59.012798 558.0 71.012901 261.0 72.992104 457.0 73.028503 570.0 75.007797 335.0 83.012802 178.0 83.049103 198.0 85.028503 354.0 87.008003 389.0 87.044098 149.0 97.028397 324.0 99.044197 314.0 101.023201 236.0 109.064697 145.0 111.007599 176.0 111.0439 151.0 113.023697 146.0 115.0392 161.0 115.919899 149.0 116.927597 332.0 121.064697 215.0 123.044403 221.0 125.059799 155.0 127.038803 158.0 135.0439 196.0 137.060104 282.0 138.055405 147.0 139.038895 190.0 139.075394 160.0 147.081299 144.0 149.060104 181.0 151.039902 149.0 151.076096 151.0 160.841904 188.0 161.060501 166.0 165.054504 198.0 175.076904 162.0 177.055695 153.0 179.070496 199.0 185.097107 164.0 187.075699 183.0 189.091705 179.0 217.087402 146.0 219.101898 146.0 219.174698 443.0 219.201599 338.0 243.101807 148.0 245.116699 161.0 469.172699 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353841 PEPMASS=241.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 66.0474 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353841 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353841 SCANS=32302 57.0345 411.0 59.013802 555.0 71.014 138.0 71.050201 106.0 72.993202 272.0 73.029602 203.0 78.959198 320.0 79.957497 324.0 80.965401 268.0 83.0504 189.0 85.029602 183.0 87.008904 278.0 95.050301 124.0 97.029602 172.0 97.066002 117.0 99.008904 151.0 99.045303 121.0 109.011902 173.0 109.040901 157.0 109.066002 268.0 111.009102 110.0 111.045303 371.0 113.024597 189.0 115.040199 354.0 121.029503 106.0 121.066101 460.0 122.985497 201.0 123.045403 128.0 125.024498 104.0 125.097397 225.0 127.040398 118.0 135.081802 215.0 137.061096 117.0 139.076706 161.0 151.076996 141.0 153.001907 525.0 153.030899 110.0 153.056198 183.0 153.092499 999.0 165.055893 186.0 179.071701 155.0 179.1082 152.0 197.072693 112.0 197.082504 470.0 197.118805 336.0 223.098007 107.0 241.018204 339.0 241.072296 748.0 241.085693 285.0 241.108704 950.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353842 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyltyramine (delta mass: 175.0626 Da; putative annotation: N/A; putative formula: C4H10N5OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_4_T10_NEG:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353842 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353842 SCANS=32303 65.001999 38.0 65.002502 63.0 65.002899 74.0 65.003403 53.0 66.034401 31.0 89.002296 29.0 89.003098 39.0 89.003899 31.0 93.033699 38.0 93.034599 47.0 93.0354 35.0 94.028099 62.0 94.0289 106.0 94.0298 138.0 94.030701 107.0 94.031502 62.0 119.045502 53.0 119.0467 194.0 119.047997 504.0 119.049202 838.0 119.0504 999.0 119.051697 724.0 119.052902 401.0 119.0541 125.0 119.055397 35.0 130.063797 36.0 130.065201 59.0 130.066605 67.0 130.067993 46.0 133.065994 32.0 160.073105 78.0 160.074997 132.0 160.076904 165.0 160.078903 124.0 160.080795 71.0 233.074707 62.0 233.078094 113.0 233.081406 156.0 233.084793 131.0 233.088196 79.0 233.091599 30.0 251.091599 30.0 267.104614 37.0 267.108704 67.0 267.112915 93.0 267.117004 78.0 267.121185 47.0 353.136688 37.0 353.143005 47.0 353.149292 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353843 PEPMASS=543.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 40.0231 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000098381_n:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353843 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353843 SCANS=32304 57.033001 73.0 59.012402 353.0 71.012299 184.0 71.048698 56.0 72.991798 50.0 73.027901 90.0 83.048599 276.0 84.988998 67.0 85.028 189.0 87.043602 135.0 89.023003 196.0 97.028099 65.0 97.0644 73.0 99.0438 207.0 101.023102 87.0 109.064598 71.0 111.043999 85.0 113.023102 109.0 113.059196 70.0 115.038803 135.0 119.033897 73.0 121.0644 63.0 123.0438 65.0 125.059601 102.0 127.000198 394.0 135.044006 88.0 137.059692 80.0 138.031006 53.0 139.001999 371.0 139.075195 105.0 150.031204 208.0 151.038803 51.0 165.054596 643.0 166.025604 80.0 171.065598 56.0 171.1017 159.0 179.054901 66.0 181.049805 64.0 187.021393 54.0 189.091293 433.0 195.066101 273.0 211.073898 432.0 211.093094 66.0 295.134613 290.0 317.116394 999.0 317.15271 71.0 325.146515 65.0 332.090698 91.0 347.1138 552.0 543.284607 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353844 PEPMASS=231.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 52.0312 Da; putative annotation: N/A; putative formula: C4H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_G1:scan:109 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353844 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353844 SCANS=32305 54.365601 139.0 59.013302 683.0 59.366501 137.0 69.033798 185.0 71.013496 205.0 72.992699 225.0 75.008301 277.0 85.029404 292.0 87.008598 298.0 87.045097 387.0 97.0298 244.0 101.061302 193.0 119.264801 173.0 119.365898 168.0 125.060997 293.0 125.097504 171.0 171.102798 808.0 173.104599 312.0 231.124207 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353845 PEPMASS=637.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 446.1212 Da; putative annotation: N/A; putative formula: C17H27N4O4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002512:Neg_LI_GF_3:scan:4099 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353845 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353845 SCANS=32306 57.033501 44.0 59.012699 38.0 73.039703 24.0 83.012802 87.0 85.028397 999.0 99.044197 32.0 111.007698 330.0 114.054901 195.0 117.065804 68.0 127.039101 48.0 127.0504 81.0 129.018295 447.0 139.002502 38.0 147.029099 70.0 149.023499 26.0 153.054504 112.0 154.997803 27.0 164.047104 88.0 171.076202 42.0 173.008301 54.0 179.070007 55.0 182.021301 55.0 186.123199 37.0 189.039993 25.0 190.026398 41.0 196.036407 41.0 197.0448 399.0 205.049805 283.0 208.037201 27.0 222.051605 47.0 223.060501 252.0 233.027496 53.0 237.075607 54.0 242.117905 136.0 247.097397 33.0 248.069305 24.0 263.09201 64.0 265.071289 217.0 277.154907 29.0 291.086609 184.0 296.616302 102.0 309.059601 33.0 327.071686 64.0 387.239105 31.0 388.187714 42.0 475.255707 284.0 503.2453 26.0 514.288208 24.0 547.276611 233.0 637.306274 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353846 PEPMASS=485.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 260.1057 Da; putative annotation: N/A; putative formula: C16H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353846 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353846 SCANS=32307 57.0336 275.0 59.012699 705.0 71.012802 266.0 72.992203 999.0 73.028603 962.0 75.007698 465.0 83.049004 184.0 85.028297 254.0 87.007599 573.0 87.044296 282.0 89.023499 164.0 95.049301 279.0 97.028297 472.0 99.007698 238.0 99.043701 324.0 101.023499 331.0 107.048897 213.0 109.028397 317.0 109.064903 187.0 111.0439 354.0 113.023697 360.0 115.038803 211.0 121.064697 258.0 123.044098 483.0 123.081001 174.0 125.023399 160.0 125.0597 223.0 127.0392 225.0 129.018097 216.0 137.059906 354.0 139.0392 177.0 139.075897 204.0 141.054901 196.0 147.045502 215.0 151.039398 252.0 151.075897 250.0 161.060303 216.0 162.838394 201.0 163.075897 250.0 165.054596 186.0 177.091599 324.0 187.112 207.0 195.066406 200.0 218.764603 874.0 218.790298 268.0 221.081696 191.0 259.098114 184.0 275.125092 170.0 303.155701 320.0 485.198486 594.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353847 PEPMASS=603.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 262.0697 Da; putative annotation: N/A; putative formula: C11H18O3S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3619 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353847 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353847 SCANS=32308 59.0117 26.0 73.030602 22.0 89.022499 32.0 101.024399 52.0 113.021202 18.0 113.028702 27.0 143.033295 20.0 161.044296 206.0 179.053696 229.0 188.103195 47.0 221.065598 197.0 240.131302 26.0 241.131302 40.0 279.068298 114.0 281.082214 29.0 281.102112 43.0 320.093903 31.0 341.113495 47.0 381.111115 33.0 383.11731 527.0 429.201691 35.0 441.121002 153.0 441.172485 36.0 452.201813 55.0 453.183899 18.0 483.13089 56.0 525.147278 78.0 543.152222 60.0 543.16687 60.0 571.152588 82.0 585.184875 207.0 603.12738 63.0 603.177124 999.0 603.207581 441.0 603.238586 199.0 603.263611 420.0 603.30188 42.0 603.315674 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353848 PEPMASS=411.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 278.0847 Da; putative annotation: N/A; putative formula: C12H24O-1P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353848 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353848 SCANS=32309 57.033901 145.0 59.013302 216.0 72.992699 107.0 79.957199 81.0 80.964897 77.0 85.029297 98.0 87.008797 183.0 99.045303 81.0 111.045502 86.0 112.0411 105.0 113.024696 69.0 115.040298 72.0 121.0662 76.0 125.025101 100.0 125.061203 80.0 126.056297 69.0 135.081894 95.0 137.0616 76.0 138.056793 85.0 147.082596 74.0 152.071899 68.0 161.098206 89.0 173.098404 138.0 175.078094 69.0 175.114304 90.0 177.093704 99.0 189.094604 93.0 189.130096 79.0 191.1091 85.0 205.125107 68.0 217.126007 239.0 219.105301 76.0 235.100601 109.0 235.136902 84.0 243.106094 130.0 261.118713 171.0 279.095093 79.0 279.129089 211.0 287.096191 69.0 305.108185 267.0 323.119385 198.0 349.101501 140.0 349.139099 112.0 366.127289 87.0 367.108093 417.0 367.151306 73.0 393.090302 161.0 410.118195 237.0 411.092987 999.0 411.1521 453.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353849 PEPMASS=469.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353849 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353849 SCANS=32310 55.018101 23.0 57.033901 18.0 58.005199 21.0 59.0103 14.0 59.0131 210.0 71.013298 371.0 72.9925 37.0 73.0289 103.0 81.033897 11.0 83.013603 67.0 85.029099 146.0 87.008499 23.0 89.024101 156.0 93.034599 70.0 95.013702 26.0 97.029297 21.0 99.008797 45.0 101.024399 255.0 111.008797 62.0 113.024399 89.0 115.039803 17.0 121.029503 104.0 125.023903 25.0 131.035095 58.0 137.024704 13.0 139.039993 999.0 143.034897 17.0 149.045303 39.0 161.045303 35.0 233.065598 14.0 277.128906 70.0 293.087891 73.0 314.32251 11.0 323.096497 14.0 370.841095 11.0 409.171295 902.0 425.340088 18.0 433.134796 299.0 467.740112 11.0 469.370087 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353850 PEPMASS=453.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 292.0967 Da; putative annotation: N/A; putative formula: C9H12N10S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353850 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353850 SCANS=32311 57.0345 662.0 59.013802 999.0 69.034698 290.0 71.013901 421.0 71.0504 282.0 72.993202 729.0 73.029602 842.0 75.008797 240.0 79.957497 254.0 80.916901 222.0 80.965302 327.0 81.034698 227.0 83.050301 388.0 85.029701 533.0 87.008904 723.0 87.045303 249.0 95.0504 279.0 97.029602 463.0 97.066101 335.0 99.008904 364.0 99.045197 352.0 101.024498 210.0 107.0504 291.0 109.029701 195.0 109.066002 329.0 111.008904 230.0 111.045403 349.0 113.024597 340.0 116.928703 555.0 121.066002 302.0 123.045197 315.0 123.081802 268.0 125.024696 339.0 125.060997 292.0 127.040298 193.0 133.065994 187.0 135.081696 339.0 137.061005 315.0 139.0401 216.0 149.060898 192.0 149.097595 256.0 151.076599 210.0 159.081696 204.0 163.077103 189.0 165.056198 180.0 201.092804 181.0 201.128998 196.0 203.108307 226.0 217.123703 193.0 291.091187 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353851 PEPMASS=375.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 212.1207 Da; putative annotation: N/A; putative formula: C8H16N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_043:scan:3606 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353851 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353851 SCANS=32312 50.907799 142.0 55.0187 187.0 57.034199 939.0 59.0135 999.0 71.0131 263.0 71.050003 261.0 72.992897 300.0 73.029404 495.0 80.9646 167.0 83.050003 320.0 85.029297 263.0 85.066902 158.0 87.008698 201.0 87.044998 232.0 91.069099 161.0 95.049698 298.0 97.029404 272.0 97.065399 266.0 99.044998 359.0 99.895699 174.0 109.065201 241.0 121.064102 230.0 123.044701 173.0 123.080704 278.0 125.060699 204.0 131.5401 188.0 135.081207 214.0 135.145706 163.0 137.061096 163.0 137.097702 183.0 149.095703 212.0 151.076797 198.0 173.134598 207.0 187.113403 222.0 201.166702 206.0 227.1492 162.0 229.120499 186.0 243.175201 510.0 255.1353 161.0 287.162201 459.0 287.212006 196.0 313.180511 209.0 331.188995 797.0 375.175995 576.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353852 PEPMASS=209.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087123:8-SIR24c:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353852 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353852 SCANS=32313 55.0173 18.0 55.5229 16.0 56.211399 13.0 57.0331 82.0 58.004299 61.0 59.012199 315.0 61.986698 145.0 71.0084 32.0 71.012199 436.0 72.991402 131.0 73.028099 27.0 75.006798 28.0 78.957298 40.0 80.157898 19.0 83.0121 72.0 83.048203 18.0 84.019897 31.0 85.027802 976.0 85.033203 32.0 87.007004 69.0 89.022697 277.0 95.012199 19.0 96.967796 29.0 97.028099 19.0 99.007004 26.0 99.0429 22.0 101.022797 426.0 111.043602 60.0 113.022697 60.0 113.662804 20.0 117.054001 18.0 119.033401 173.0 129.017807 66.0 131.024094 27.0 131.0336 466.0 133.012894 61.0 136.9478 43.0 147.028397 29.0 156.320999 16.0 161.044006 96.0 191.018997 123.0 191.054901 999.0 202.966003 20.0 208.933304 136.0 208.980804 17.0 209.030502 179.0 209.065704 937.0 209.0858 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353853 PEPMASS=687.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Oregonin (delta mass: 210.0162 Da; putative annotation: N/A; putative formula: C4H11N4PS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T15_Pre:scan:7990 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353853 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353853 SCANS=32314 54.509998 79.0 59.555599 81.0 67.823097 87.0 71.013199 104.0 71.996696 78.0 75.246201 78.0 78.857201 92.0 83.049797 152.0 89.024101 168.0 106.473999 91.0 121.029404 135.0 122.114502 90.0 125.0243 243.0 125.354401 110.0 149.875793 103.0 161.060394 98.0 169.014206 566.0 193.985397 999.0 205.086807 506.0 206.624603 90.0 207.252304 95.0 209.009598 169.0 211.024994 253.0 269.690704 90.0 271.04541 735.0 271.735413 133.0 275.019897 150.0 327.12381 633.0 340.162598 95.0 375.5979 90.0 388.332703 113.0 461.946198 102.0 469.489594 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353854 PEPMASS=505.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 196.5888 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353854 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353854 SCANS=32315 78.959702 598.0 96.970596 240.0 107.036003 44.0 120.969002 93.0 127.050598 36.0 133.016403 195.0 145.069 128.0 150.042297 999.0 158.924698 240.0 174.976593 42.0 176.931305 113.0 192.994904 235.0 210.985107 92.0 211.002396 496.0 290.971893 108.0 322.037994 114.0 326.031586 76.0 344.037903 236.0 344.052399 216.0 362.052795 202.0 371.175415 82.0 424.017487 349.0 450.058502 427.0 505.190186 238.0 505.545197 143.0 505.566589 405.0 505.589813 71.0 505.704315 95.0 506.058594 286.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353855 PEPMASS=260.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 51.0109 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353855 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353855 SCANS=32316 55.018101 52.0 58.005299 70.0 59.013199 694.0 68.013496 55.0 70.029297 161.0 71.013298 999.0 71.049698 74.0 72.992699 57.0 80.050301 77.0 84.021599 88.0 84.045097 99.0 85.029099 185.0 87.0084 579.0 89.0243 136.0 92.040199 72.0 92.044998 54.0 92.050499 59.0 94.029701 122.0 96.045403 174.0 98.061096 634.0 99.008698 170.0 99.925903 73.0 103.917397 78.0 108.039803 238.0 110.052498 86.0 112.031799 88.0 113.015999 73.0 114.007797 275.0 114.043999 55.0 117.008102 69.0 122.0093 85.0 126.041 61.0 130.072906 458.0 136.026093 67.0 138.041794 773.0 140.057297 172.0 142.037903 120.0 146.947693 65.0 158.033905 65.0 170.033798 100.0 180.056396 137.0 186.863998 64.0 200.047699 72.0 221.836807 189.0 223.834503 110.0 230.031601 145.0 232.046295 125.0 242.062607 167.0 260.049194 84.0 260.078003 314.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353856 PEPMASS=602.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 409.1656 Da; putative annotation: N/A; putative formula: C16H19N13O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353856 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353856 SCANS=32317 57.033699 36.0 59.013 181.0 68.997398 15.0 71.0131 152.0 72.9925 39.0 73.028603 18.0 75.008003 92.0 79.956802 52.0 80.964699 14.0 85.028999 320.0 87.008301 82.0 89.024002 43.0 92.083397 27.0 95.013496 77.0 99.008499 125.0 103.003403 21.0 109.040298 25.0 113.024399 378.0 114.027702 15.0 115.003899 32.0 117.019402 54.0 117.0345 57.0 119.049896 15.0 123.045197 243.0 127.0513 70.0 128.035202 22.0 129.019196 33.0 134.061005 40.0 145.061798 289.0 147.032501 124.0 161.024307 217.0 162.028595 34.0 162.056 999.0 163.059494 97.0 175.024796 124.0 203.001999 227.0 263.103699 94.0 264.106689 19.0 337.055786 22.0 338.088409 628.0 339.091095 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353857 PEPMASS=273.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 14.1234 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353857 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353857 SCANS=32318 59.0126 12.0 78.957802 159.0 96.9589 313.0 96.968399 21.0 101.023201 14.0 130.086197 146.0 138.969604 19.0 197.128906 76.0 220.929306 23.0 231.134705 16.0 241.002197 60.0 241.119202 98.0 273.02829 999.0 273.098297 17.0 273.145508 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353858 PEPMASS=827.769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.7236 Da; putative annotation: N/A; putative formula: C47H90N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:436_SPC-WM_n:scan:6661 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353858 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353858 SCANS=32319 83.013199 45.0 85.028702 59.0 87.007896 19.0 88.039703 33.0 89.023598 999.0 89.029999 32.0 90.0271 62.0 95.013 66.0 96.045097 15.0 101.023499 748.0 102.026901 47.0 108.764297 15.0 113.015404 28.0 113.023697 386.0 114.027298 38.0 119.034103 193.0 125.024101 14.0 131.034302 45.0 143.034103 52.0 147.516495 16.0 149.044601 22.0 161.044495 36.0 168.042206 28.0 179.055298 29.0 215.743195 23.0 215.763306 19.0 239.238098 53.0 240.241394 33.0 278.248413 17.0 280.263885 170.0 281.267212 103.0 290.253113 16.0 295.184113 15.0 304.989288 15.0 305.048004 24.0 308.259186 40.0 309.261505 25.0 337.348206 102.0 338.349304 92.0 349.292114 15.0 366.344208 34.0 383.356415 30.0 384.358002 43.0 408.384399 69.0 409.38681 97.0 437.383514 15.0 629.601929 19.0 646.60968 48.0 647.617615 334.0 665.630188 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353859 PEPMASS=627.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 466.1856 Da; putative annotation: N/A; putative formula: C25H38S4)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096928_n:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353859 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353859 SCANS=32320 50.170399 112.0 50.5289 134.0 53.001499 150.0 59.012501 952.0 59.742699 139.0 71.012398 655.0 73.028099 208.0 75.007202 177.0 77.655197 131.0 81.984299 139.0 85.028198 245.0 89.023003 581.0 91.892197 132.0 92.4711 126.0 99.894699 144.0 101.023102 709.0 112.959702 146.0 113.022903 223.0 119.033798 180.0 119.049004 261.0 138.031097 231.0 143.035095 171.0 152.009293 160.0 153.054794 553.0 162.685303 146.0 163.039597 685.0 175.096893 316.0 197.045593 209.0 210.339996 182.0 245.972 138.0 255.1353 225.0 300.617889 140.0 386.138702 191.0 389.121094 160.0 404.14859 281.0 419.171906 797.0 581.22583 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353860 PEPMASS=852.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 691.4306 Da; putative annotation: N/A; putative formula: C39H65NO5S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_26RF20479_NEG:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353860 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353860 SCANS=32321 71.012604 214.0 72.991898 43.0 73.028099 107.0 85.028198 256.0 87.007599 31.0 89.023102 37.0 96.9972 16.0 99.0075 36.0 101.017303 19.0 101.023201 182.0 103.038696 45.0 107.160202 15.0 112.984299 25.0 113.023102 68.0 119.033699 21.0 119.601997 16.0 124.015297 171.0 125.023102 48.0 127.038803 19.0 143.033997 69.0 159.028793 30.0 161.044403 166.0 163.060501 35.0 176.622803 15.0 179.010101 19.0 211.792603 16.0 283.622711 16.0 318.562714 19.0 371.335999 16.0 456.34671 29.0 564.369995 20.0 600.387024 36.0 618.400879 159.0 746.447083 149.0 764.458374 198.0 806.47052 999.0 852.47467 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353861 PEPMASS=279.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 102.0353 Da; putative annotation: N/A; putative formula: C3H7N2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL8_neg-rf:scan:2251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353861 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353861 SCANS=32322 57.027699 56.0 59.008099 131.0 61.9855 131.0 65.997398 56.0 71.012398 56.0 73.999199 56.0 75.016998 56.0 80.959702 65.0 82.671997 56.0 83.041702 56.0 84.992104 56.0 87.006897 56.0 89.020203 56.0 96.9561 196.0 108.015503 65.0 110.016998 56.0 117.030098 56.0 119.048599 131.0 120.0644 56.0 124.0672 65.0 125.0522 56.0 127.111603 56.0 129.016907 65.0 134.029297 65.0 135.043304 56.0 136.044601 56.0 137.061203 65.0 139.070908 56.0 145.594498 56.0 147.114502 56.0 151.042297 56.0 152.056107 56.0 158.040802 65.0 161.062195 65.0 169.054993 131.0 171.037903 65.0 181.042892 65.0 193.072098 65.0 199.135605 131.0 205.115707 65.0 207.082901 65.0 217.007797 65.0 220.049393 65.0 233.057602 196.0 235.065796 999.0 251.042999 65.0 261.149811 65.0 267.161713 131.0 279.054901 131.0 279.238098 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353862 PEPMASS=865.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 704.1797 Da; putative annotation: N/A; putative formula: C35H36N4O6S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Pooled_Beers_multibeers_5:scan:6205 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353862 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353862 SCANS=32323 71.011803 147.0 71.012299 445.0 71.012901 766.0 71.013496 999.0 71.014 781.0 71.014603 456.0 71.015198 150.0 83.013397 139.0 83.014099 131.0 85.027802 147.0 85.028503 276.0 85.029198 397.0 85.029999 349.0 85.030701 211.0 87.008301 123.0 87.009102 130.0 89.023804 133.0 89.024597 150.0 89.025398 105.0 97.028397 126.0 97.029297 163.0 97.030197 126.0 99.007896 141.0 99.008797 157.0 99.009804 110.0 101.022697 154.0 101.023697 253.0 101.024597 279.0 101.025597 190.0 101.026604 97.0 113.021797 147.0 113.022903 282.0 113.024101 415.0 113.0252 379.0 113.026398 234.0 113.027496 100.0 161.044098 145.0 161.046005 174.0 161.048004 127.0 166.974701 131.0 166.976807 119.0 259.021606 108.0 259.025604 94.0 383.115387 108.0 383.122498 110.0 421.05899 105.0 421.0672 187.0 421.075409 249.0 421.083588 198.0 421.091705 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353863 PEPMASS=429.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 92.039 Da; putative annotation: N/A; putative formula: C5H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_P_3:scan:4055 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353863 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353863 SCANS=32324 59.012299 85.0 74.023201 125.0 78.957397 67.0 82.745399 16.0 93.032402 32.0 96.968102 97.0 100.002602 22.0 100.038498 21.0 102.054497 25.0 104.0336 156.0 109.038803 60.0 111.054398 22.0 115.049599 22.0 124.005501 40.0 127.049599 19.0 128.0336 120.0 135.029404 772.0 141.014496 22.0 145.060196 56.0 147.043304 52.0 162.053299 24.0 173.054794 64.0 178.086105 38.0 180.064896 88.0 185.091705 56.0 190.0858 106.0 194.6008 18.0 203.064301 23.0 205.096207 42.0 208.096405 71.0 210.908493 63.0 217.0961 52.0 222.075302 133.0 228.827393 20.0 235.107193 44.0 237.086502 121.0 243.060303 24.0 247.107101 27.0 267.097107 74.0 279.096802 353.0 305.934692 24.0 309.1073 999.0 310.110596 37.0 339.1185 146.0 429.150696 408.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353864 PEPMASS=493.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353864 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353864 SCANS=32325 54.796398 122.0 57.0336 183.0 59.012798 405.0 69.033699 174.0 71.0131 219.0 72.992203 410.0 73.028603 668.0 75.007896 310.0 78.918198 125.0 80.915901 134.0 83.013 151.0 83.049301 228.0 85.028603 326.0 87.007797 336.0 95.0494 193.0 97.028397 304.0 99.007797 196.0 99.0438 162.0 101.023499 265.0 109.028603 247.0 109.065102 141.0 111.044403 175.0 113.024002 135.0 115.039902 124.0 121.064499 124.0 123.044296 273.0 125.059898 262.0 133.065002 141.0 135.080902 187.0 137.060303 205.0 151.039795 129.0 157.065506 130.0 159.081299 139.0 165.055405 140.0 169.0513 131.0 185.424698 122.0 215.069702 121.0 215.106598 140.0 219.480896 815.0 229.087097 170.0 241.123199 167.0 243.102905 141.0 255.104996 120.0 283.134003 141.0 297.14859 135.0 303.160492 170.0 324.400299 135.0 373.123688 132.0 373.169403 132.0 493.172089 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353865 PEPMASS=565.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 104.0129 Da; putative annotation: N/A; putative formula: C4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097158_n:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353865 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353865 SCANS=32326 50.2299 64.0 51.663799 71.0 51.6908 60.0 55.9352 85.0 56.526901 63.0 58.5462 66.0 59.012402 347.0 65.902901 79.0 83.147903 78.0 89.023003 999.0 91.905502 91.0 95.048401 77.0 99.135201 83.0 101.023102 93.0 101.757004 74.0 102.995697 76.0 111.902901 76.0 125.9701 78.0 135.477402 99.0 139.6409 85.0 153.055206 174.0 182.021103 91.0 193.861694 103.0 197.045395 292.0 208.038101 119.0 223.060501 575.0 237.076599 154.0 259.348602 80.0 279.596497 87.0 282.303589 91.0 292.140686 88.0 317.992798 87.0 327.074585 152.0 341.089996 145.0 492.359192 97.0 565.230591 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353866 PEPMASS=255.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ68_neg_1:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353866 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353866 SCANS=32327 54.8507 111.0 55.099998 110.0 57.033699 140.0 59.012901 354.0 64.772499 108.0 71.012604 132.0 72.992104 199.0 81.033302 130.0 83.049202 192.0 83.598396 105.0 95.049202 133.0 96.045197 116.0 96.959 304.0 97.028503 304.0 101.023804 126.0 101.062103 98.0 102.433998 118.0 107.049301 265.0 109.028503 163.0 109.064301 123.0 111.044296 276.0 112.039299 117.0 121.0653 196.0 123.044701 268.0 123.080498 507.0 127.039299 170.0 137.060196 277.0 139.039307 210.0 139.050705 124.0 149.059906 893.0 149.096497 307.0 153.054504 140.0 155.033798 118.0 165.055695 130.0 167.070908 627.0 175.075806 126.0 193.050003 357.0 193.085403 140.0 211.0616 350.0 211.094696 126.0 219.044006 369.0 219.070602 469.0 234.609299 112.0 237.039307 324.0 237.079697 129.0 255.017899 662.0 255.0513 999.0 255.088806 994.0 255.122192 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353867 PEPMASS=337.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Norphenylephrine (delta mass: 185.0345 Da; putative annotation: N/A; putative formula: C8H3N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353867 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353867 SCANS=32328 48.388302 103.0 67.972298 107.0 91.461502 74.0 97.155197 159.0 98.881699 77.0 127.276901 147.0 142.814606 118.0 150.1577 100.0 158.550507 166.0 166.028107 203.0 183.549301 118.0 183.735306 92.0 200.995804 114.0 202.029907 173.0 210.037094 107.0 214.122498 103.0 222.162704 77.0 235.041397 114.0 238.035202 147.0 249.579697 85.0 250.892395 81.0 262.062988 107.0 264.055908 144.0 265.665192 103.0 279.066986 343.0 280.058197 88.0 280.150085 111.0 285.15271 125.0 291.0737 111.0 292.067902 262.0 293.07309 159.0 294.09671 136.0 297.88559 103.0 298.348206 92.0 306.088593 251.0 307.060913 999.0 308.076996 206.0 310.818787 81.0 312.43219 100.0 314.528687 74.0 320.337494 77.0 322.046295 92.0 324.067505 162.0 331.639099 155.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353868 PEPMASS=711.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 534.3568 Da; putative annotation: N/A; putative formula: C32H46N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:3322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353868 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353868 SCANS=32329 57.033699 362.0 59.012901 493.0 61.987499 221.0 68.994797 217.0 69.0336 278.0 71.012901 459.0 72.992104 443.0 73.028503 326.0 85.028397 662.0 87.007896 472.0 87.044197 296.0 95.049599 200.0 96.959099 187.0 97.028801 282.0 99.007599 999.0 99.043999 266.0 101.023499 170.0 107.049202 205.0 109.028702 186.0 112.984901 336.0 113.023201 608.0 123.008003 194.0 137.060501 158.0 141.018494 680.0 159.029907 180.0 163.039001 240.0 224.400604 204.0 289.144714 228.0 301.181213 200.0 303.160095 205.0 305.139313 156.0 315.159607 162.0 315.197693 189.0 317.176208 163.0 329.175812 213.0 331.194 585.0 333.207611 202.0 345.172302 154.0 347.187988 430.0 349.204102 246.0 351.221191 233.0 363.182892 338.0 365.196686 285.0 367.213013 289.0 381.19339 263.0 519.3302 227.0 535.329285 434.0 677.355408 159.0 695.364197 154.0 711.363892 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353869 PEPMASS=295.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 67.047 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T12_Final:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353869 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353869 SCANS=32330 51.452999 105.0 52.479099 112.0 52.909698 108.0 53.075802 116.0 53.234699 99.0 55.4221 103.0 58.334999 97.0 59.0131 103.0 79.202103 113.0 83.049797 134.0 87.008301 163.0 89.024002 138.0 93.648598 135.0 120.996399 135.0 128.0354 144.0 128.853195 138.0 130.983597 182.0 133.050598 378.0 135.008499 160.0 135.045395 183.0 145.029602 265.0 163.0401 999.0 183.970001 633.0 205.9422 132.0 207.029999 370.0 227.960907 172.0 251.019806 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353870 PEPMASS=278.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 85.0622 Da; putative annotation: N/A; putative formula: C3H7N3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-30V:scan:5541 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353870 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353870 SCANS=32331 95.050003 11.0 117.034103 11.0 128.037796 26.0 133.067795 17.0 134.037003 999.0 135.041504 124.0 137.098495 25.0 139.0737 13.0 147.041107 10.0 148.053101 40.0 148.591507 12.0 149.060501 604.0 150.062698 67.0 153.088501 13.0 160.014496 55.0 161.020599 16.0 163.075394 11.0 175.038895 90.0 176.0439 20.0 183.078506 15.0 189.095093 14.0 191.110992 17.0 192.065704 36.0 199.111206 36.0 204.068207 12.0 217.122604 59.0 235.135696 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353871 PEPMASS=736.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 573.1938 Da; putative annotation: N/A; putative formula: C39H27NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:12850_NEG:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353871 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353871 SCANS=32332 75.959 27.0 83.013397 147.0 85.029099 117.0 89.024002 118.0 95.013397 68.0 101.024597 108.0 109.028999 36.0 110.425301 31.0 113.024498 999.0 119.035301 50.0 127.0401 139.0 142.050995 254.0 143.0354 50.0 145.051102 72.0 161.045807 454.0 163.062302 35.0 179.055893 244.0 183.361496 31.0 184.062607 52.0 237.016296 38.0 341.108093 38.0 650.811829 39.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353872 PEPMASS=767.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 588.1877 Da; putative annotation: N/A; putative formula: C26H36O13S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_3:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353872 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353872 SCANS=32333 59.013901 15.0 95.016899 15.0 101.022903 20.0 161.047806 30.0 179.056396 154.0 221.065903 194.0 263.077515 25.0 281.091003 20.0 323.096802 28.0 332.10791 25.0 341.102692 92.0 374.110504 45.0 383.115387 164.0 413.132996 65.0 425.126801 24.0 434.135315 16.0 515.157227 93.0 545.169495 271.0 566.178223 79.0 596.18158 133.0 596.702087 19.0 647.216309 154.0 647.699585 40.0 656.70813 40.0 665.219482 30.0 677.218506 999.0 677.716187 231.0 707.1745 31.0 707.216187 130.0 707.242615 52.0 707.271484 10.0 707.676392 52.0 708.231873 31.0 728.233521 53.0 728.735291 32.0 737.216003 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353873 PEPMASS=702.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 491.1688 Da; putative annotation: N/A; putative formula: C18H29N5O9S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T6_Final:scan:8218 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353873 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353873 SCANS=32334 57.561298 76.0 59.013199 584.0 59.254601 84.0 59.274502 63.0 62.420601 68.0 64.169701 71.0 66.936501 81.0 69.171799 71.0 71.013199 339.0 77.687698 72.0 78.658203 85.0 80.3368 83.0 85.029099 98.0 89.024101 536.0 91.913498 207.0 101.024101 265.0 104.277496 75.0 113.024498 203.0 119.034798 187.0 119.172997 75.0 125.0243 218.0 126.752998 77.0 134.061096 565.0 136.914001 111.0 137.024597 99.0 138.056 301.0 139.7397 79.0 155.600998 91.0 160.039993 226.0 169.013596 434.0 190.050903 197.0 192.066299 999.0 193.070297 139.0 271.959198 92.0 281.093414 119.0 286.934113 105.0 314.12381 102.0 339.134888 284.0 368.491608 98.0 389.799591 90.0 393.7836 100.0 505.675507 106.0 519.196411 117.0 520.19989 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353874 PEPMASS=459.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 294.1622 Da; putative annotation: N/A; putative formula: C20H22O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:4345 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353874 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353874 SCANS=32335 50.617599 50.0 51.7132 55.0 54.876999 53.0 57.207802 52.0 61.604301 48.0 63.6129 60.0 68.564796 48.0 68.996597 54.0 71.012398 245.0 72.991798 556.0 75.0075 73.0 79.598198 55.0 85.028198 166.0 87.007599 131.0 97.028099 63.0 98.257004 57.0 99.007599 306.0 99.044403 66.0 107.048897 55.0 123.0075 62.0 123.043404 86.0 127.002602 263.0 129.018005 228.0 153.070206 63.0 206.865707 53.0 224.476196 62.0 231.140594 63.0 311.165405 85.0 313.181396 122.0 329.175293 119.0 353.175995 68.0 369.172485 69.0 387.179993 80.0 395.186615 123.0 397.206604 58.0 441.191986 227.0 459.201691 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353875 PEPMASS=447.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 254.2041 Da; putative annotation: N/A; putative formula: C19H26) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P26_NEG:scan:6106 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353875 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353875 SCANS=32336 54.384102 40.0 59.0126 188.0 66.418098 33.0 68.996803 66.0 69.391403 280.0 69.3946 68.0 70.966904 32.0 71.012398 228.0 72.991699 246.0 73.028 78.0 75.007301 93.0 78.957497 53.0 85.028297 48.0 87.007401 65.0 89.023201 50.0 91.865898 36.0 96.780403 76.0 99.007401 155.0 101.023102 88.0 121.028099 57.0 137.0233 79.0 253.195206 122.0 271.205994 62.0 273.599304 38.0 297.185608 789.0 301.216614 90.0 325.216888 51.0 327.195312 75.0 345.207397 443.0 353.21109 93.0 357.205109 44.0 365.208099 41.0 367.227386 68.0 385.235413 52.0 403.323608 57.0 411.218994 60.0 429.228088 510.0 447.236603 999.0 447.302704 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353876 PEPMASS=551.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 390.132 Da; putative annotation: N/A; putative formula: C23H23N2PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:2569 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353876 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353876 SCANS=32337 57.033501 272.0 59.012798 322.0 67.017799 150.0 71.012703 168.0 72.992104 237.0 73.028503 880.0 75.007698 229.0 78.9179 177.0 78.958199 237.0 79.956497 592.0 80.964203 999.0 81.0336 193.0 83.012703 183.0 85.028297 223.0 87.007797 280.0 87.0439 216.0 95.049103 153.0 97.028397 356.0 99.007896 344.0 99.0439 160.0 101.0233 281.0 107.049103 208.0 109.028297 187.0 109.065002 192.0 111.0075 239.0 111.044098 202.0 113.0233 229.0 113.060097 181.0 116.927498 316.0 123.044197 259.0 125.0233 239.0 125.0597 163.0 127.038803 172.0 135.0439 158.0 137.060501 153.0 139.038605 196.0 143.033997 152.0 149.059494 190.0 153.054703 193.0 165.054993 158.0 218.550201 454.0 218.577499 389.0 239.107193 151.0 243.102493 151.0 255.102707 151.0 303.15509 228.0 311.128387 180.0 311.165405 153.0 507.189301 186.0 551.169312 759.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353877 PEPMASS=225.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 46.8699 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:55:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353877 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353877 SCANS=32338 71.014 712.0 72.993401 33.0 74.491203 29.0 82.030098 26.0 85.0298 41.0 89.024902 802.0 90.028297 103.0 91.284302 24.0 95.014397 35.0 97.067101 24.0 100.547997 26.0 101.025597 253.0 113.025803 243.0 114.029198 44.0 116.060097 26.0 119.035896 185.0 143.034302 46.0 149.045303 36.0 165.127396 156.0 177.757401 29.0 179.055099 68.0 180.829498 146.0 187.805298 29.0 209.117599 36.0 225.088104 51.0 225.926102 999.0 225.946793 48.0 226.144501 336.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353878 PEPMASS=581.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6.alpha.-Mannobiose (delta mass: 240.1151 Da; putative annotation: N/A; putative formula: C16H16O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353878 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353878 SCANS=32339 53.651402 36.0 59.0112 68.0 59.013901 891.0 59.471802 48.0 62.7262 49.0 68.995903 71.0 71.013802 96.0 71.588203 45.0 73.029602 88.0 78.958801 56.0 85.029602 79.0 89.024498 99.0 91.459503 188.0 91.464699 97.0 99.925903 64.0 100.933998 67.0 101.024399 84.0 121.0299 58.0 124.016899 63.0 125.024498 56.0 157.103897 54.0 159.045898 79.0 171.046097 58.0 172.053497 71.0 173.060196 58.0 255.066406 65.0 257.430511 60.0 261.425995 67.0 279.066711 94.0 283.064209 82.0 295.060394 88.0 297.077515 64.0 311.093414 67.0 326.080109 121.0 341.102112 146.0 343.119385 96.0 351.67099 63.0 356.128296 125.0 359.114807 114.0 371.150391 357.0 374.138885 139.0 389.160889 752.0 390.165497 96.0 505.172211 210.0 535.219482 999.0 536.221191 116.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353879 PEPMASS=229.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_1:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353879 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353879 SCANS=32340 57.033501 218.0 59.012798 107.0 73.028397 48.0 75.007896 63.0 83.013 68.0 83.049004 82.0 85.028503 122.0 87.007004 41.0 88.024399 40.0 89.198502 39.0 97.028397 59.0 97.064796 62.0 100.402603 44.0 101.023399 999.0 109.064796 170.0 111.044296 58.0 123.080399 88.0 125.059799 108.0 138.964005 70.0 139.075699 203.0 141.0914 66.0 143.031494 51.0 153.054398 98.0 155.054794 43.0 167.070206 51.0 167.105804 47.0 182.954407 141.0 185.080795 82.0 185.875 48.0 211.098602 44.0 221.711304 122.0 221.737305 77.0 228.885696 49.0 229.071396 151.0 229.108597 356.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353880 PEPMASS=487.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 250.1209 Da; putative annotation: N/A; putative formula: C7H18N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353880 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353880 SCANS=32341 57.0336 193.0 59.012901 346.0 64.488297 151.0 69.033699 169.0 71.012703 321.0 72.992104 488.0 73.028503 694.0 75.007896 320.0 81.033699 167.0 83.013 200.0 83.049103 147.0 85.028603 438.0 87.007698 509.0 87.044296 254.0 95.0495 223.0 97.028702 372.0 99.008003 303.0 99.0438 219.0 101.023499 368.0 109.028702 141.0 109.064301 177.0 111.007896 211.0 111.044296 273.0 113.023697 300.0 115.039001 137.0 121.065102 194.0 123.044502 362.0 125.023399 234.0 127.039497 258.0 135.044907 165.0 137.060196 276.0 139.039307 286.0 139.075195 185.0 149.060104 158.0 151.076202 324.0 153.055099 203.0 179.069901 162.0 181.050201 221.0 189.786499 176.0 207.066299 156.0 209.082794 178.0 219.7556 999.0 231.102295 157.0 249.113098 153.0 303.152008 194.0 317.142792 149.0 451.202209 143.0 455.153015 138.0 463.384705 143.0 487.174988 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353881 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 212.1572 Da; putative annotation: N/A; putative formula: C16H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_082:scan:3561 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353881 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353881 SCANS=32342 55.018299 146.0 57.0336 549.0 59.012798 999.0 67.196999 161.0 72.991898 414.0 73.028603 317.0 83.049599 253.0 84.906998 150.0 85.028198 201.0 87.007896 197.0 96.958603 279.0 97.027901 285.0 97.064598 252.0 107.708504 147.0 111.0429 192.0 113.022797 219.0 121.064201 178.0 123.043999 176.0 125.0597 155.0 137.095795 199.0 149.095306 232.0 229.158997 152.0 317.200012 298.0 361.193115 269.0 405.177612 202.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353882 PEPMASS=471.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 260.2492 Da; putative annotation: N/A; putative formula: C19H32) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray074_MX746019_negLIPIDS_6-006:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353882 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353882 SCANS=32343 57.0345 137.0 59.014702 133.0 61.9883 297.0 71.014397 275.0 71.019302 81.0 72.980202 80.0 75.008797 498.0 75.014503 161.0 83.025299 90.0 85.0308 292.0 89.024902 159.0 96.975601 100.0 101.024597 144.0 113.009903 71.0 113.024498 246.0 115.000801 80.0 134.060104 283.0 134.064606 85.0 149.063202 90.0 152.067703 101.0 152.074493 80.0 175.041595 82.0 178.0513 76.0 196.015396 109.0 196.047806 93.0 196.061996 80.0 196.068497 76.0 197.011307 125.0 253.5289 75.0 261.111694 72.0 267.116394 103.0 277.247803 101.0 283.265015 118.0 328.236115 102.0 346.278809 81.0 390.249786 69.0 390.259308 95.0 390.266907 83.0 408.273285 233.0 409.270203 89.0 409.279694 81.0 411.331299 115.0 442.093903 80.0 453.322388 122.0 471.28241 86.0 471.291595 235.0 471.302887 104.0 471.332886 999.0 471.347198 344.0 471.355499 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353883 PEPMASS=309.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 115.0156 Da; putative annotation: N/A; putative formula: C6HN3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS33_NEW_NEG:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353883 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353883 SCANS=32344 56.217701 94.0 59.012501 687.0 70.062599 87.0 70.843201 263.0 71.012398 252.0 72.555702 89.0 72.9916 102.0 83.001602 95.0 89.023003 97.0 96.7789 114.0 101.022797 159.0 114.018303 192.0 134.006607 100.0 309.064606 153.0 309.118011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353884 PEPMASS=824.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.1815 Da; putative annotation: N/A; putative formula: C31H29N5O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:448_SPC-GM_n:scan:5925 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353884 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353884 SCANS=32345 75.614098 27.0 83.013 60.0 85.028702 73.0 87.008102 49.0 87.233498 26.0 88.008698 28.0 88.039703 38.0 89.023598 999.0 90.827599 26.0 91.611397 27.0 95.013 65.0 101.017899 22.0 101.023598 825.0 113.023697 390.0 119.034203 198.0 131.033997 47.0 143.033997 58.0 161.045197 42.0 168.042603 41.0 199.559799 29.0 215.434204 49.0 215.4552 51.0 239.239395 74.0 278.250214 38.0 280.264496 310.0 305.035706 33.0 308.258301 57.0 335.332489 167.0 363.327698 31.0 372.604889 29.0 381.338501 87.0 392.131989 31.0 398.105988 29.0 406.372314 104.0 644.598511 397.0 662.60498 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353885 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.1519 Da; putative annotation: N/A; putative formula: C7H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_025:scan:3571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353885 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353885 SCANS=32346 53.784801 121.0 55.208302 117.0 55.293701 135.0 57.033501 659.0 59.012798 999.0 66.368301 121.0 71.049599 284.0 72.992104 445.0 73.028198 422.0 75.007698 147.0 78.9188 165.0 83.049202 294.0 85.028999 258.0 85.065102 247.0 87.007896 481.0 87.044403 303.0 95.0494 231.0 97.029404 183.0 97.065102 321.0 99.044197 239.0 101.022102 178.0 101.059303 151.0 103.434097 141.0 109.064796 272.0 111.044403 261.0 111.080498 255.0 113.059898 177.0 121.0662 209.0 135.081207 170.0 137.096802 224.0 139.074097 187.0 139.113495 141.0 149.095398 165.0 151.077301 146.0 151.111404 230.0 153.091904 227.0 163.113007 239.0 167.107193 150.0 177.126801 194.0 181.085907 176.0 203.143097 173.0 231.176498 276.0 247.169006 142.0 249.183304 157.0 275.159302 160.0 293.2117 135.0 311.516998 154.0 312.623199 164.0 337.199799 299.0 381.185303 309.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353886 PEPMASS=642.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 463.5039 Da; putative annotation: N/A; putative formula: C29H61N5O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1531:QEx03_NM_000791:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353886 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353886 SCANS=32347 51.4716 65.0 59.012501 999.0 61.9869 83.0 71.012398 119.0 75.007301 121.0 78.917397 289.0 78.957603 621.0 84.989098 915.0 89.022903 802.0 92.926804 119.0 96.968498 88.0 101.023003 639.0 112.942497 64.0 113.023399 116.0 115.038696 86.0 118.9683 124.0 119.0336 95.0 152.9944 948.0 161.044006 68.0 179.054596 95.0 181.086395 113.0 195.102005 72.0 199.1698 60.0 213.608795 93.0 255.231995 280.0 256.236694 114.0 271.866486 63.0 279.233002 469.0 281.247986 751.0 282.252808 320.0 283.265198 858.0 283.561707 60.0 284.267303 342.0 285.270111 71.0 303.232208 328.0 304.236389 254.0 305.21579 512.0 305.25061 134.0 319.229492 75.0 327.232208 117.0 328.236786 84.0 337.204498 72.0 357.189087 265.0 358.193298 237.0 386.291901 125.0 421.262909 84.0 480.441589 762.0 560.408386 648.0 582.542175 87.0 642.374817 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353887 PEPMASS=1122.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 943.8533 Da; putative annotation: N/A; putative formula: C56H109N7O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:688_SFG-WM_n:scan:8989 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353887 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353887 SCANS=32348 78.958298 71.0 83.012802 299.0 89.023499 260.0 94.685303 41.0 101.023201 302.0 112.984596 59.0 113.023499 519.0 119.033699 75.0 120.241798 45.0 143.0345 95.0 161.044693 82.0 168.042206 106.0 214.778107 50.0 281.248413 999.0 282.251099 104.0 295.263 184.0 305.0383 201.0 323.329895 79.0 331.262909 86.0 369.336487 60.0 394.368011 94.0 418.311401 51.0 566.184814 55.0 632.597412 222.0 780.639282 112.0 1100.906738 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353888 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 188.1202 Da; putative annotation: N/A; putative formula: C13H16O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F3B_neg:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353888 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353888 SCANS=32349 57.033501 225.0 59.012798 391.0 71.012901 133.0 72.992104 163.0 73.028503 208.0 83.049301 163.0 85.028503 235.0 85.064903 117.0 87.007896 166.0 87.044098 139.0 95.049202 121.0 97.028603 160.0 97.064796 137.0 99.044098 152.0 109.064903 149.0 111.044296 183.0 113.023598 116.0 113.0597 126.0 121.064796 112.0 123.044197 117.0 123.080704 145.0 125.059898 158.0 135.080597 126.0 137.059906 151.0 139.075607 132.0 149.096603 112.0 151.075699 151.0 177.091507 166.0 205.122696 123.0 217.123398 127.0 231.139099 144.0 259.134399 357.0 261.148712 117.0 273.149292 137.0 273.185608 151.0 275.16449 168.0 279.123291 139.0 291.159698 211.0 291.196411 123.0 303.12439 129.0 305.138885 159.0 317.175415 244.0 319.153992 168.0 335.14859 225.0 335.18631 390.0 337.164398 187.0 337.202698 179.0 361.169098 112.0 363.188385 120.0 379.179291 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353889 PEPMASS=586.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 40.0 eV (delta mass: 327.2585 Da; putative annotation: N/A; putative formula: C19H37NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_I_MSMS:scan:6232 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353889 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353889 SCANS=32350 65.142403 38.0 65.144501 16.0 78.958702 562.0 96.969498 84.0 140.012604 11.0 146.568893 11.0 203.491302 11.0 259.023499 62.0 424.2276 344.0 466.238892 12.0 586.280884 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353890 PEPMASS=620.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""RIBULOSE 1,5-BISPHOSPHATE"" (delta mass: 311.0231 Da; putative annotation: N/A; putative formula: C9H14NO7PS)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06302018-2:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353890 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353890 SCANS=32351 78.959 252.0 88.937401 81.0 96.968399 81.0 120.969803 81.0 134.049698 162.0 146.986893 81.0 158.937393 252.0 160.795502 81.0 162.322403 81.0 166.208801 81.0 174.966095 81.0 176.949203 81.0 208.669907 81.0 210.9991 81.0 214.003601 81.0 214.664902 81.0 230.933701 81.0 254.927094 81.0 261.957703 81.0 263.820892 81.0 272.972107 252.0 275.982086 81.0 282.106201 81.0 290.971497 162.0 292.944611 81.0 294.696503 81.0 297.005707 81.0 310.029999 81.0 313.794708 81.0 315.294403 81.0 324.894287 81.0 328.062286 162.0 408.015503 414.0 417.289398 81.0 466.810211 81.0 472.653992 81.0 484.957214 81.0 487.974396 81.0 495.572205 81.0 504.756195 81.0 506.000305 81.0 522.050781 252.0 527.960388 81.0 533.296814 81.0 539.285889 81.0 540.072876 162.0 547.922424 81.0 602.010193 81.0 616.603577 81.0 620.019104 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353891 PEPMASS=535.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 324.0836 Da; putative annotation: N/A; putative formula: C9H17N4O7P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353891 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353891 SCANS=32352 57.0331 17.0 59.012501 120.0 61.986801 36.0 71.012497 136.0 73.028 25.0 81.032501 17.0 83.012299 42.0 85.028 80.0 87.007004 25.0 89.023003 97.0 91.799202 22.0 97.028297 16.0 99.007202 24.0 101.023003 172.0 102.239899 17.0 109.028198 30.0 113.023102 83.0 119.033401 40.0 121.028198 218.0 125.022903 20.0 127.001999 23.0 135.043793 31.0 137.0233 29.0 139.002106 36.0 150.031097 21.0 151.002304 39.0 151.038498 61.0 153.054504 359.0 161.044296 34.0 164.046402 16.0 164.083206 124.0 165.054596 28.0 165.091904 30.0 175.039902 16.0 179.034302 20.0 181.013901 24.0 182.0215 87.0 183.029297 40.0 193.051102 28.0 193.070801 55.0 197.044601 999.0 211.060104 28.0 224.032501 16.0 239.055801 94.0 250.733795 18.0 253.071503 88.0 255.066101 79.0 299.078613 20.0 327.144592 25.0 535.164612 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353892 PEPMASS=234.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:128 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353892 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353892 SCANS=32353 55.018902 80.0 58.028999 360.0 59.012501 160.0 59.013302 160.0 59.015701 160.0 67.017998 80.0 71.012001 80.0 71.020599 80.0 82.029602 80.0 82.034203 80.0 83.0196 40.0 83.0215 40.0 84.009903 40.0 84.046402 40.0 84.051102 40.0 85.032501 40.0 86.0224 40.0 86.0252 120.0 86.028999 40.0 87.011398 40.0 88.037598 40.0 88.971703 40.0 91.056999 40.0 92.9282 40.0 94.028297 160.0 94.031197 80.0 94.0401 40.0 94.043098 40.0 98.024803 80.0 99.943497 40.0 100.039398 999.0 100.042503 240.0 100.045601 120.0 100.0466 120.0 110.024803 120.0 112.037598 160.0 112.038597 160.0 112.040802 160.0 112.042999 80.0 121.946602 80.0 124.040199 80.0 126.056396 80.0 128.033493 120.0 128.035904 160.0 143.961807 80.0 197.908798 80.0 202.069107 120.0 234.155594 200.0 234.158798 120.0 234.210297 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353893 PEPMASS=289.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 96.1028 Da; putative annotation: N/A; putative formula: C6H12N2O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_16-02:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353893 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353893 SCANS=32354 55.528599 12.0 66.662003 13.0 79.956902 20.0 104.277603 15.0 107.296303 13.0 110.554298 15.0 112.985603 24.0 117.848602 17.0 121.346001 14.0 122.636597 15.0 134.037399 510.0 135.040802 41.0 139.076599 104.0 140.912399 17.0 141.128403 24.0 148.881805 16.0 149.056198 15.0 149.060806 999.0 150.063904 104.0 153.5896 16.0 154.973099 17.0 175.040207 56.0 225.008408 19.0 233.923706 15.0 243.371902 16.0 274.121613 18.0 289.087585 19.0 289.144196 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353894 PEPMASS=304.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 125.0718 Da; putative annotation: N/A; putative formula: C4H7N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353894 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353894 SCANS=32355 74.025902 25.0 83.025398 13.0 89.024696 999.0 113.034897 108.0 125.036003 85.0 130.064804 37.0 131.056396 37.0 142.067001 65.0 164.075607 37.0 184.073303 382.0 214.084 111.0 260.103394 263.0 304.101196 57.0 304.127991 19.0 304.156586 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353895 PEPMASS=269.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:5395 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353895 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353895 SCANS=32356 59.012798 347.0 60.992199 66.0 71.013 93.0 72.992104 79.0 75.007797 110.0 85.9655 59.0 87.007599 115.0 88.039497 59.0 89.023399 867.0 101.023903 67.0 111.044296 59.0 130.086899 56.0 131.034805 52.0 136.533096 53.0 163.061096 280.0 164.070908 52.0 181.100403 55.0 193.098801 164.0 195.115005 68.0 196.042603 60.0 199.159103 62.0 207.113602 999.0 209.045197 98.0 210.241501 61.0 222.340103 59.0 222.363205 58.0 223.082703 126.0 225.123993 59.0 239.103607 65.0 250.611801 52.0 260.582611 52.0 269.066406 786.0 269.115692 458.0 269.146698 82.0 269.212311 199.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353896 PEPMASS=208.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 31.8506 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2fr_neg:scan:14176 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353896 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353896 SCANS=32357 51.432899 57.0 52.191898 54.0 91.039803 65.0 92.222801 95.0 98.891197 80.0 100.295601 72.0 146.899002 127.0 161.617996 76.0 161.886795 87.0 176.909607 999.0 177.039902 80.0 208.255493 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353897 PEPMASS=868.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 365.1375 Da; putative annotation: N/A; putative formula: C20H19N3O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-milk:scan:6587 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353897 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353897 SCANS=32358 61.986301 149.0 87.007301 149.0 111.005203 85.0 179.051407 234.0 191.028702 149.0 194.945007 85.0 263.081696 234.0 281.0867 149.0 300.04541 85.0 364.121887 85.0 382.129791 383.0 439.070404 85.0 454.175507 149.0 508.167603 298.0 525.924988 85.0 526.189392 999.0 527.22467 64.0 540.783203 64.0 574.793884 85.0 610.01532 85.0 628.194824 64.0 631.757385 64.0 657.969116 85.0 669.868225 149.0 671.8302 85.0 672.726624 85.0 676.822571 85.0 688.031006 85.0 706.25 85.0 716.723694 85.0 727.312317 85.0 734.721802 85.0 737.348816 85.0 747.934509 85.0 748.284302 85.0 752.731079 85.0 754.667908 85.0 763.259216 85.0 766.738098 85.0 790.276672 234.0 792.138611 85.0 796.677979 85.0 808.075195 85.0 808.318909 85.0 814.64032 85.0 814.784729 85.0 832.028381 64.0 832.742126 85.0 850.669678 85.0 868.282898 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353898 PEPMASS=886.734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 707.6781 Da; putative annotation: N/A; putative formula: C45H89NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8823 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353898 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353898 SCANS=32359 71.012604 39.0 89.023102 132.0 101.0233 75.0 113.023598 43.0 119.033798 53.0 143.034302 32.0 161.0448 49.0 179.055298 95.0 379.357788 11.0 678.676514 53.0 799.624817 18.0 826.652222 64.0 840.728577 999.0 886.547119 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353899 PEPMASS=583.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 214.1003 Da; putative annotation: N/A; putative formula: C7H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_12:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353899 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353899 SCANS=32360 55.017799 131.0 57.033501 169.0 59.012798 261.0 71.012604 251.0 72.991898 252.0 73.028397 999.0 75.007599 214.0 78.957802 198.0 79.956299 486.0 80.964104 601.0 83.012703 193.0 85.028297 282.0 87.0075 308.0 93.0336 156.0 95.048698 188.0 97.028297 413.0 99.007896 407.0 99.0439 267.0 101.0233 298.0 109.028603 273.0 111.007599 282.0 111.0439 231.0 113.023399 265.0 113.059898 165.0 115.9198 206.0 116.927597 373.0 121.064598 148.0 123.044403 214.0 125.023499 308.0 127.0392 205.0 135.0811 134.0 137.059799 270.0 139.039093 234.0 141.054901 154.0 149.059799 167.0 151.039597 156.0 151.075394 152.0 153.054596 239.0 160.840393 239.0 161.059799 139.0 163.074799 169.0 165.055099 186.0 175.075897 163.0 177.054993 173.0 179.071198 146.0 187.076294 134.0 203.070999 156.0 218.966995 543.0 231.102997 146.0 583.206421 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353900 PEPMASS=854.766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 693.7208 Da; putative annotation: N/A; putative formula: C49H91N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:518_SFG-WM_n:scan:6958 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353900 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353900 SCANS=32361 79.443001 31.0 83.012802 47.0 85.028503 51.0 89.023499 999.0 90.026901 123.0 91.027802 46.0 95.012901 37.0 97.484497 27.0 101.023399 748.0 102.026901 106.0 103.027802 33.0 106.290497 23.0 113.023399 384.0 114.026802 56.0 119.033798 233.0 138.7397 25.0 143.033997 53.0 239.237595 53.0 240.241806 43.0 253.216797 124.0 261.389008 26.0 280.264313 148.0 281.243896 38.0 281.268585 97.0 297.279785 63.0 305.06189 66.0 338.905304 26.0 363.362213 75.0 364.366302 99.0 393.368408 42.0 434.400909 35.0 435.402405 79.0 436.40451 31.0 663.511475 31.0 673.631287 71.0 674.640198 318.0 692.642273 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353901 PEPMASS=873.636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.5902 Da; putative annotation: N/A; putative formula: C48H76N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:925_SPC-WM_n:scan:6583 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353901 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353901 SCANS=32362 78.958199 58.0 83.012901 51.0 85.028297 53.0 87.007698 40.0 89.023598 999.0 90.027199 39.0 95.013 51.0 101.016403 49.0 101.023499 870.0 102.026802 72.0 104.140099 27.0 113.015503 36.0 113.023697 411.0 114.026604 47.0 119.033897 308.0 131.033707 79.0 143.034195 92.0 161.043701 44.0 168.042999 146.0 179.054794 38.0 239.236603 53.0 280.264404 92.0 281.268311 73.0 305.037903 89.0 305.075989 28.0 308.258209 44.0 337.347412 87.0 338.351013 46.0 366.349487 29.0 367.355988 33.0 383.353088 45.0 384.3573 37.0 395.109314 30.0 408.383514 58.0 409.387695 69.0 446.703888 26.0 524.158813 34.0 646.611328 97.0 647.618225 525.0 665.511719 29.0 665.622986 137.0 813.671387 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353902 PEPMASS=466.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 287.1809 Da; putative annotation: N/A; putative formula: C18H26NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353902 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353902 SCANS=32363 52.3503 20.0 54.250198 21.0 59.013199 999.0 60.016602 112.0 60.019199 17.0 60.136101 17.0 61.987701 35.0 66.013702 19.0 71.013298 101.0 73.809303 21.0 79.889603 24.0 89.0242 190.0 90.027802 48.0 92.686096 22.0 99.304199 26.0 101.024498 76.0 108.814201 25.0 113.024399 41.0 119.035004 129.0 120.038101 41.0 129.114594 25.0 129.509094 26.0 143.034897 26.0 144.545502 22.0 149.096893 28.0 161.045898 51.0 167.107605 109.0 168.110901 118.0 179.056 105.0 180.058899 34.0 192.951904 23.0 217.014999 35.0 236.583603 23.0 244.727295 28.0 272.027496 28.0 301.030212 111.0 302.034088 152.0 303.036713 230.0 304.045593 66.0 319.826904 28.0 401.059204 24.0 405.213287 80.0 406.216614 720.0 424.075409 29.0 433.787598 29.0 466.096191 853.0 466.237091 686.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353903 PEPMASS=581.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Aceroside VII (delta mass: 120.052 Da; putative annotation: N/A; putative formula: C3H8N2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4451 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353903 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353903 SCANS=32364 95.012604 266.0 103.039299 76.0 112.986504 104.0 113.023804 662.0 119.037697 166.0 131.031204 135.0 143.033905 179.0 162.575806 56.0 163.050201 92.0 163.062897 124.0 175.023895 170.0 179.058701 154.0 186.877594 46.0 193.052994 109.0 194.905899 52.0 248.201294 50.0 287.873688 46.0 311.433197 59.0 331.6315 65.0 371.254089 48.0 419.198608 999.0 419.651794 76.0 419.700806 205.0 419.884308 61.0 420.723602 107.0 421.713013 100.0 439.060486 50.0 439.319611 322.0 439.643707 59.0 440.225311 50.0 440.326202 67.0 441.33139 102.0 459.088593 104.0 460.709808 48.0 461.218994 87.0 470.173187 102.0 474.584015 46.0 481.277802 70.0 486.966888 59.0 496.055908 85.0 499.311005 67.0 537.26001 105.0 549.268921 74.0 557.762878 96.0 558.249878 403.0 558.89563 81.0 559.051025 50.0 559.251099 128.0 579.075684 76.0 579.30072 80.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353904 PEPMASS=229.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 60.0126 Da; putative annotation: N/A; putative formula: C2H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240616_NEG_B2:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353904 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353904 SCANS=32365 59.014099 16.0 78.959503 26.0 80.9655 14.0 89.024902 15.0 96.960602 679.0 96.969398 44.0 138.9711 81.0 168.982101 136.0 170.884995 13.0 210.957397 18.0 210.992599 23.0 228.971497 18.0 228.977295 14.0 229.003296 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353905 PEPMASS=1116.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 937.8855 Da; putative annotation: N/A; putative formula: C63H111N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:393_SPC-WM_n:scan:10228 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353905 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353905 SCANS=32366 83.0131 582.0 85.028603 95.0 89.023804 423.0 101.023697 501.0 113.023697 925.0 119.034203 160.0 124.260803 79.0 131.035095 92.0 143.033905 102.0 149.557999 66.0 160.692505 69.0 161.045303 72.0 279.231415 73.0 280.264313 111.0 281.248108 636.0 295.264587 168.0 297.019012 83.0 302.859009 79.0 305.026093 188.0 309.279694 999.0 323.294708 301.0 333.555298 83.0 406.368805 172.0 440.784698 85.0 644.598877 255.0 662.598999 98.0 672.629517 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353906 PEPMASS=1119.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose (delta mass: 778.4502 Da; putative annotation: N/A; putative formula: C40H54N14O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ143_neg_1:scan:3741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353906 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353906 SCANS=32367 83.012703 39.0 85.028503 169.0 87.007698 24.0 89.023201 186.0 95.013 128.0 97.028503 72.0 100.039597 24.0 101.023399 209.0 112.039001 37.0 113.023399 492.0 119.034103 24.0 124.015701 515.0 125.023697 145.0 126.904297 33.0 131.033905 42.0 141.017593 23.0 142.025894 31.0 143.033798 95.0 149.304703 23.0 161.0448 290.0 179.055496 29.0 225.144104 30.0 225.165802 27.0 259.009613 24.0 262.093292 29.0 287.077515 28.0 459.348511 414.0 487.345093 29.0 555.3703 55.0 567.369019 428.0 585.38031 999.0 585.48822 38.0 603.391113 203.0 621.398682 33.0 627.391418 42.0 645.400879 56.0 735.434875 138.0 747.433105 327.0 753.443909 158.0 765.439575 107.0 777.450073 105.0 783.453674 26.0 795.453796 74.0 897.483887 118.0 909.486572 256.0 915.496887 349.0 957.507324 122.0 1059.536987 171.0 1077.555298 97.0 1119.568359 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353907 PEPMASS=687.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid (delta mass: 378.9889 Da; putative annotation: N/A; putative formula: C9H9N5O8S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-ZH4-0803-NEG:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353907 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353907 SCANS=32368 140.914993 176.0 170.048492 374.0 224.945297 85.0 292.924713 64.0 308.962494 999.0 377.98819 146.0 395.998901 187.0 410.009491 418.0 418.019501 192.0 436.030212 647.0 461.988312 40.0 462.003387 81.0 480.014008 859.0 498.027313 587.0 563.090088 268.0 581.072571 136.0 589.009277 137.0 589.129272 137.0 625.098511 188.0 669.072876 194.0 687.08429 702.0 687.108521 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353908 PEPMASS=402.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 94.0142 Da; putative annotation: N/A; putative formula: H-2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab1_A15M_Neg_MS2_rep3:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353908 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353908 SCANS=32369 78.196198 39.0 78.917603 541.0 78.958 84.0 80.915703 493.0 83.012604 90.0 85.028198 101.0 87.007301 201.0 89.023201 173.0 94.029404 46.0 96.958603 52.0 99.0075 67.0 99.044098 64.0 100.039299 349.0 101.023201 456.0 109.028503 46.0 110.974602 164.0 112.0392 278.0 113.023201 129.0 117.920898 51.0 119.0336 563.0 127.038803 222.0 128.034103 70.0 142.049393 330.0 145.049103 203.0 152.903198 51.0 160.059601 59.0 161.044693 50.0 170.044693 60.0 202.070099 288.0 204.083893 51.0 220.080093 111.0 262.090302 999.0 273.566589 50.0 290.085388 60.0 346.193115 52.0 364.120697 72.0 366.135803 358.0 402.114014 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353909 PEPMASS=609.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 242.2007 Da; putative annotation: N/A; putative formula: C13H26N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088371:FEP2060_1:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353909 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353909 SCANS=32370 53.217201 88.0 55.018799 174.0 57.034302 242.0 58.8974 89.0 59.013802 259.0 60.4235 89.0 71.013802 445.0 75.008904 999.0 84.152702 101.0 85.029701 208.0 130.615997 103.0 134.5746 104.0 180.558197 157.0 241.284103 115.0 259.202606 108.0 419.808502 138.0 473.651794 139.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353910 PEPMASS=287.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 94.0786 Da; putative annotation: N/A; putative formula: C7H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F9:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353910 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353910 SCANS=32371 57.033901 167.0 59.013199 700.0 61.626598 107.0 63.9137 101.0 70.7882 107.0 71.013298 193.0 75.007698 131.0 83.050102 174.0 85.029297 210.0 87.008598 116.0 87.0448 125.0 97.0298 147.0 111.081497 118.0 115.040298 213.0 125.060898 196.0 134.047195 202.0 135.051193 250.0 137.097198 210.0 139.076996 136.0 153.092194 133.0 183.102295 122.0 207.103607 174.0 209.736099 116.0 225.077896 147.0 227.093399 192.0 229.108002 230.0 269.10321 132.0 287.114899 617.0 287.151215 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353911 PEPMASS=471.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 290.0438 Da; putative annotation: N/A; putative formula: C15H6N4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088062:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353911 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353911 SCANS=32372 57.033798 75.0 59.013 234.0 67.492996 70.0 71.013 183.0 72.992302 173.0 73.028702 89.0 76.694702 72.0 80.964401 136.0 85.028801 98.0 87.008003 130.0 87.693901 81.0 89.023804 104.0 89.284599 63.0 99.008003 75.0 101.023697 108.0 113.023697 134.0 118.655403 62.0 121.064903 65.0 125.023804 115.0 127.039597 113.0 137.060501 72.0 141.475998 61.0 163.060501 82.0 170.857101 67.0 176.920105 65.0 178.123795 65.0 189.091202 78.0 190.815704 62.0 193.086197 75.0 217.755203 118.0 217.767899 332.0 240.987106 74.0 292.368591 68.0 303.357788 358.0 303.378815 146.0 337.090515 87.0 365.125214 90.0 409.116211 105.0 409.148285 91.0 427.124115 162.0 427.157806 96.0 453.062714 105.0 453.103302 91.0 471.072998 531.0 471.113586 999.0 471.150299 431.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353912 PEPMASS=477.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 314.1732 Da; putative annotation: N/A; putative formula: C16H26O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081215:neg-MSMS-TOP20-colza-2:scan:3506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353912 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353912 SCANS=32373 57.0345 106.0 59.013302 154.0 59.013699 234.0 59.014099 234.0 59.014599 148.0 61.9874 145.0 61.9879 237.0 61.9883 284.0 61.9888 209.0 61.9893 116.0 71.013496 114.0 71.014099 104.0 73.029297 144.0 73.0299 120.0 87.0075 191.0 87.008301 293.0 87.009102 282.0 87.009804 175.0 89.023903 117.0 89.024696 113.0 95.950302 140.0 95.951202 255.0 95.952103 359.0 95.953003 309.0 95.953903 182.0 96.957298 172.0 96.958199 457.0 96.959099 772.0 96.959999 999.0 96.960899 775.0 96.961899 449.0 96.962799 131.0 99.044601 132.0 99.045601 113.0 113.060799 103.0 116.926697 200.0 116.927902 310.0 116.9291 315.0 116.930298 202.0 127.038902 110.0 127.040199 125.0 145.049606 123.0 145.0513 116.0 159.065094 121.0 159.067001 104.0 431.228607 140.0 431.237091 156.0 477.228912 129.0 477.2388 149.0 477.248688 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353913 PEPMASS=225.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-acetic acid (delta mass: 51.0103 Da; putative annotation: N/A; putative formula: C3HN) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON3_neg-rf:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353913 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353913 SCANS=32374 36.9669 58.0 41.996101 116.0 42.995602 50.0 44.995899 50.0 49.175499 50.0 57.033501 50.0 57.997002 50.0 59.011799 289.0 60.992001 50.0 61.984901 231.0 65.000504 50.0 68.018097 116.0 70.870903 50.0 74.019096 50.0 74.985901 50.0 80.916 50.0 81.027298 58.0 82.025902 50.0 84.970497 58.0 91.022202 50.0 92.998497 58.0 95.0439 173.0 98.987503 58.0 109.008499 58.0 110.017403 58.0 118.040703 58.0 118.987801 231.0 122.027 50.0 123.027298 50.0 125.038597 50.0 126.9077 50.0 134.947296 50.0 136.004105 50.0 137.054993 116.0 139.043198 50.0 139.999298 58.0 149.013107 116.0 151.008102 58.0 157.002197 58.0 165.042892 58.0 170.043503 50.0 179.034897 50.0 180.081894 58.0 181.077194 999.0 181.198303 50.0 182.063904 50.0 183.133102 50.0 191.005997 58.0 208.986496 50.0 224.782196 58.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353914 PEPMASS=289.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F2_neg_2:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353914 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353914 SCANS=32375 59.012798 238.0 71.012802 186.0 72.992104 419.0 73.028503 263.0 75.007698 138.0 83.049202 128.0 85.028603 214.0 87.007599 412.0 87.0438 131.0 89.023697 148.0 89.502899 147.0 95.0495 132.0 97.028397 156.0 97.065102 133.0 99.0438 214.0 108.226501 104.0 113.023399 166.0 113.0597 180.0 113.789803 111.0 123.044403 128.0 125.059799 298.0 138.842896 105.0 139.038803 137.0 139.075699 318.0 141.054092 216.0 157.049606 135.0 225.637207 250.0 227.091599 188.0 245.1297 373.0 271.082703 252.0 271.11499 119.0 289.088409 649.0 289.124603 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353915 PEPMASS=460.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Benserazide (delta mass: 204.0718 Da; putative annotation: N/A; putative formula: C11H12N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353915 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353915 SCANS=32376 74.024002 206.0 104.0355 177.0 118.050301 999.0 256.10141 104.0 296.045105 75.0 341.105896 160.0 460.166595 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353916 PEPMASS=241.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 72.0933 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:4025 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353916 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353916 SCANS=32377 41.998402 109.0 44.996498 109.0 57.0299 109.0 59.007099 437.0 61.984501 219.0 62.750301 94.0 65.992996 109.0 71.0504 109.0 74.017502 109.0 75.0317 94.0 82.0242 94.0 83.046997 219.0 85.032303 109.0 88.035202 94.0 89.018997 94.0 91.015099 109.0 92.994003 109.0 97.057198 219.0 99.941597 219.0 111.082497 109.0 114.964104 859.0 116.945 109.0 123.036301 109.0 125.020897 109.0 126.011299 109.0 130.9944 109.0 132.972305 109.0 133.0793 109.0 135.014008 109.0 151.023407 109.0 152.7276 94.0 158.960999 219.0 161.092606 109.0 169.042297 109.0 177.129196 109.0 178.014999 109.0 179.139999 663.0 180.942795 109.0 184.003006 94.0 195.134003 437.0 197.153503 328.0 198.996902 94.0 204.968903 94.0 205.111801 94.0 222.860306 109.0 223.137405 999.0 224.3293 94.0 225.0224 219.0 241.013504 109.0 241.137894 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353917 PEPMASS=312.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gln-Gly (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097000_n:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353917 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353917 SCANS=32378 58.028301 34.0 60.9748 19.0 70.028297 30.0 72.6306 15.0 74.023201 999.0 87.054901 186.0 87.2938 16.0 87.425301 20.0 99.054901 34.0 102.854103 17.0 109.064697 50.0 113.034302 148.0 118.206902 16.0 125.034599 47.0 127.050003 646.0 127.074699 21.0 137.541794 17.0 140.081497 113.0 141.065598 210.0 158.0923 316.0 158.104202 30.0 185.055405 125.0 195.065094 21.0 197.128906 55.0 202.082397 193.0 237.124298 342.0 268.166992 44.0 312.156097 364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353918 PEPMASS=180.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Amino-4-pyridinol (delta mass: 70.9896 Da; putative annotation: N/A; putative formula: C2H2NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T34_Pre:scan:6407 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353918 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353918 SCANS=32379 59.013199 51.0 71.013298 39.0 89.024101 32.0 90.997803 18.0 92.993401 19.0 93.034302 13.0 101.0243 11.0 108.045403 999.0 109.048698 84.0 112.985603 19.0 121.029701 11.0 134.988098 30.0 136.983597 63.0 137.024506 11.0 149.024399 53.0 152.035202 883.0 153.038498 91.0 180.030197 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353919 PEPMASS=557.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 188.0844 Da; putative annotation: N/A; putative formula: C5H12N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353919 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353919 SCANS=32380 57.033798 136.0 59.013 212.0 71.013199 153.0 72.991997 299.0 73.028702 184.0 75.008003 96.0 78.958397 90.0 79.956299 271.0 80.964401 444.0 85.028603 174.0 87.008003 235.0 95.049599 85.0 96.959099 87.0 97.0289 131.0 99.007698 98.0 99.044701 118.0 101.023697 102.0 107.049301 87.0 109.028801 97.0 109.065498 113.0 111.007797 123.0 111.044197 79.0 113.023804 183.0 113.059898 93.0 115.003098 84.0 123.044601 97.0 125.023499 121.0 125.060303 94.0 137.060303 102.0 139.0392 132.0 139.075302 84.0 141.055099 85.0 151.0392 83.0 151.076096 87.0 153.054993 127.0 163.076004 83.0 179.070694 87.0 181.049805 82.0 205.087296 99.0 303.370697 99.0 477.177887 92.0 495.149811 85.0 495.185303 103.0 513.16272 154.0 513.200195 135.0 539.137573 143.0 539.177979 165.0 557.141724 999.0 557.184021 927.0 557.226379 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353920 PEPMASS=511.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:3978 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353920 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353920 SCANS=32381 57.034401 165.0 59.013699 429.0 71.013802 155.0 72.993103 346.0 73.029503 490.0 75.008698 147.0 80.965103 156.0 81.034698 119.0 83.050201 101.0 85.029503 202.0 87.008797 408.0 87.045097 145.0 95.050301 134.0 97.029404 202.0 99.008698 218.0 99.045097 228.0 101.024399 146.0 109.065697 120.0 111.008698 169.0 111.045097 214.0 113.0243 220.0 113.060799 110.0 116.928596 692.0 121.065804 116.0 123.045097 171.0 123.081596 116.0 125.024498 165.0 125.060898 134.0 129.019501 115.0 135.081604 118.0 137.060806 207.0 139.040405 143.0 149.060699 118.0 149.097198 110.0 151.076599 160.0 153.055603 105.0 163.076797 131.0 165.092499 147.0 179.071701 117.0 219.102905 102.0 243.102798 104.0 273.113586 102.0 347.149902 129.0 449.182312 120.0 465.177002 105.0 467.156708 343.0 467.1922 215.0 511.144104 818.0 511.18161 999.0 511.218201 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353921 PEPMASS=343.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 165.0522 Da; putative annotation: N/A; putative formula: C3H3N9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T31_Pre:scan:5645 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353921 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353921 SCANS=32382 55.028 79.0 55.562599 71.0 56.8046 64.0 57.192299 65.0 57.981499 75.0 59.013199 151.0 59.049099 73.0 71.013397 142.0 82.568298 98.0 90.150497 96.0 91.911903 178.0 91.914902 154.0 100.022697 85.0 104.973503 93.0 109.5784 86.0 113.024399 147.0 118.381203 84.0 119.050003 121.0 124.522598 81.0 124.952797 82.0 135.045303 127.0 155.995895 83.0 163.039703 999.0 164.043198 154.0 169.014496 97.0 190.515198 89.0 258.083099 92.0 299.265594 98.0 332.049011 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353922 PEPMASS=362.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 33.0185 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T2_Pre:scan:9879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353922 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353922 SCANS=32383 63.743099 20.0 67.6073 20.0 70.514603 20.0 71.180099 24.0 83.050003 999.0 84.053299 325.0 85.0541 114.0 85.056702 66.0 91.911903 33.0 91.914398 34.0 95.050003 48.0 95.1968 22.0 103.122398 21.0 109.029602 477.0 110.032997 294.0 111.0336 54.0 121.029602 574.0 122.032997 348.0 123.0336 75.0 123.036903 60.0 128.436203 24.0 130.068298 22.0 147.045395 87.0 148.048492 54.0 149.050797 22.0 157.854904 23.0 158.978897 45.0 177.055298 39.0 187.958206 25.0 190.409698 21.0 193.908798 26.0 201.113205 79.0 205.087006 272.0 206.090302 297.0 207.092499 286.0 208.095703 69.0 215.035095 89.0 227.184906 24.0 237.113297 69.0 238.116699 190.0 239.118698 257.0 250.117401 26.0 276.783813 23.0 282.570709 24.0 310.877014 26.0 322.561401 25.0 329.129913 75.0 361.155914 815.0 362.15799 203.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353923 PEPMASS=447.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Formoterol (delta mass: 104.0233 Da; putative annotation: N/A; putative formula: C3N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:E11_GE11_01_3050:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353923 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353923 SCANS=32384 87.824203 47.0 120.048599 110.0 121.0289 124.0 146.061493 514.0 161.933304 24.0 250.084198 120.0 267.111298 146.0 279.115601 90.0 280.135986 176.0 312.991394 52.0 400.781799 52.0 401.183105 999.0 402.425995 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353924 PEPMASS=321.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 130.1149 Da; putative annotation: N/A; putative formula: C11H14O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_057:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353924 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353924 SCANS=32385 54.134499 124.0 55.800201 93.0 57.033401 830.0 59.012501 724.0 69.032997 137.0 71.013 155.0 71.049103 215.0 72.992104 146.0 73.027702 355.0 83.048798 211.0 87.044899 145.0 95.048599 137.0 97.028603 176.0 97.064102 125.0 99.042999 122.0 109.065498 157.0 111.0438 145.0 121.065804 131.0 123.079597 153.0 125.059402 122.0 147.115295 143.0 149.095001 159.0 161.095795 120.0 163.110596 269.0 165.090698 118.0 172.223694 112.0 173.096802 141.0 175.112305 176.0 177.090698 153.0 177.123505 138.0 182.557495 121.0 189.090393 147.0 189.125305 324.0 191.142197 225.0 201.129807 175.0 205.1194 165.0 205.158707 198.0 215.141998 434.0 233.152298 999.0 259.128815 195.0 277.13681 423.0 277.183594 370.0 309.378693 117.0 310.746887 107.0 321.165497 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353925 PEPMASS=491.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 298.1215 Da; putative annotation: N/A; putative formula: C19H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F4_neg_1:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353925 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353925 SCANS=32386 57.0336 201.0 59.012901 390.0 69.033401 181.0 71.012802 175.0 72.992104 505.0 73.028603 743.0 75.007698 197.0 79.956398 602.0 80.964203 999.0 81.033401 232.0 83.048897 202.0 85.028297 181.0 87.007797 391.0 95.0494 195.0 97.028503 253.0 99.007599 142.0 99.044098 173.0 101.023201 220.0 107.049103 205.0 109.028397 164.0 109.064796 155.0 111.0439 227.0 113.023102 185.0 113.0597 122.0 121.065102 166.0 123.043999 159.0 125.023697 149.0 125.0597 164.0 127.039001 145.0 135.080505 174.0 137.059601 132.0 139.039001 161.0 147.080505 147.0 149.059998 160.0 163.075806 175.0 201.0923 148.0 227.107605 183.0 229.086304 147.0 243.102997 149.0 253.123199 143.0 269.118713 132.0 299.129211 146.0 311.128387 147.0 313.108185 142.0 315.124298 152.0 329.139404 180.0 373.127289 135.0 373.172302 124.0 417.1633 153.0 461.143799 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353926 PEPMASS=856.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.4751 Da; putative annotation: N/A; putative formula: C38H55N13O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:806_SFG-WM_n:scan:5860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353926 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353926 SCANS=32387 78.958 46.0 85.028397 57.0 89.017899 69.0 89.023499 999.0 90.570396 36.0 101.023499 769.0 113.023399 382.0 119.033997 272.0 131.0336 99.0 143.033493 96.0 152.994598 162.0 179.054703 74.0 215.828003 86.0 278.248688 132.0 281.247986 73.0 283.263611 90.0 305.038696 65.0 307.765686 43.0 323.332886 89.0 338.190186 41.0 351.325714 125.0 354.487 44.0 369.335907 49.0 394.365814 108.0 487.32309 59.0 544.411621 44.0 630.580078 495.0 648.593384 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353927 PEPMASS=236.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 58.1585 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P76:scan:20181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353927 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353927 SCANS=32388 104.268997 86.0 139.266006 465.0 148.054504 241.0 165.130798 534.0 176.079803 741.0 177.093307 904.0 177.095398 646.0 177.095398 741.0 177.938004 95.0 178.099197 86.0 192.099106 620.0 192.118896 112.0 192.121094 999.0 193.117905 698.0 193.120102 517.0 209.144196 620.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353928 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353928 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353928 SCANS=32389 57.0331 65.0 58.614899 44.0 59.012501 373.0 59.710999 33.0 65.212502 39.0 71.012497 249.0 73.028198 46.0 75.007401 147.0 79.956299 103.0 80.963997 41.0 85.028198 368.0 85.064499 448.0 86.313698 42.0 87.007401 168.0 89.023003 114.0 95.012497 127.0 99.007202 187.0 107.600197 41.0 109.028099 84.0 113.022903 307.0 117.018402 98.0 123.007698 68.0 129.018295 54.0 141.054794 220.0 177.054993 101.0 222.052902 669.0 237.076599 999.0 244.138794 48.0 317.032715 273.0 317.087585 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353929 PEPMASS=509.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 200.5963 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:3247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353929 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353929 SCANS=32390 78.9589 302.0 96.969299 46.0 127.051804 18.0 128.036102 80.0 134.047195 999.0 150.042404 472.0 158.924393 89.0 162.978104 40.0 170.044098 41.0 174.978394 31.0 176.936905 84.0 192.990494 240.0 211.001297 697.0 254.949402 50.0 272.954712 156.0 290.967712 107.0 344.046204 146.0 346.056396 468.0 362.048401 90.0 408.018494 95.0 424.009003 97.0 442.049713 480.0 442.544312 99.0 509.279297 71.0 509.569 444.0 509.589111 107.0 510.071198 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353930 PEPMASS=272.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(2,8-Dihydroxyquinolin-5-yl)ethan-1-one (delta mass: 70.0777 Da; putative annotation: N/A; putative formula: C5H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088336:201_p17_0min_VM_UR_Claudia_r1_DDA_NEG:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353930 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353930 SCANS=32391 69.043198 28.0 69.047302 37.0 69.050201 40.0 69.059898 55.0 69.064003 54.0 69.0672 56.0 69.069901 40.0 69.076401 66.0 69.081001 31.0 69.096199 44.0 69.101402 42.0 69.102898 41.0 69.108803 27.0 69.114197 32.0 69.134003 51.0 69.138 28.0 69.150597 37.0 70.963203 28.0 85.356903 57.0 91.947899 52.0 91.955399 26.0 91.962502 38.0 91.991898 32.0 92.000198 30.0 92.025497 25.0 92.050499 32.0 92.075897 37.0 120.247299 40.0 128.411407 40.0 128.424393 35.0 128.468094 34.0 128.481903 26.0 143.049698 28.0 143.104797 29.0 145.029404 70.0 146.037094 265.0 159.044998 999.0 161.061096 26.0 187.039703 537.0 191.820999 38.0 191.862 65.0 191.902695 37.0 191.991302 26.0 192.068893 27.0 192.0905 31.0 199.860001 31.0 200.743805 42.0 230.119003 74.0 239.660294 30.0 262.990295 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353931 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 118.0544 Da; putative annotation: N/A; putative formula: C5H11OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353931 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353931 SCANS=32392 59.014099 408.0 63.934898 49.0 71.014198 309.0 71.024101 53.0 75.009003 177.0 78.919403 69.0 78.958702 255.0 85.030098 336.0 87.008904 237.0 89.024498 262.0 98.025101 59.0 99.009598 120.0 101.025101 106.0 113.025002 609.0 115.052101 363.0 125.776001 51.0 129.019897 80.0 140.038101 61.0 143.046707 936.0 144.031494 139.0 148.591293 54.0 149.0466 179.0 152.882507 144.0 161.057404 638.0 162.841599 92.0 186.866592 121.0 209.068207 167.0 230.815903 172.0 230.946701 59.0 248.821304 626.0 266.744293 192.0 266.833405 385.0 266.903687 85.0 267.006805 101.0 267.072906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353932 PEPMASS=686.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 183.0558 Da; putative annotation: N/A; putative formula: C7H10N3OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353932 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353932 SCANS=32393 59.013199 67.0 73.030197 18.0 89.0242 10.0 101.026703 33.0 113.029404 61.0 119.033501 24.0 119.040703 35.0 131.038605 50.0 143.036606 13.0 161.046494 69.0 179.056702 266.0 221.065308 402.0 221.083496 21.0 230.152695 66.0 263.084015 117.0 323.092896 143.0 332.105499 118.0 341.107788 127.0 374.115204 56.0 383.120392 261.0 404.127991 160.0 413.130188 191.0 418.7836 59.0 434.131409 248.0 434.160706 15.0 467.143402 31.0 485.14801 56.0 494.165009 32.0 503.154297 65.0 515.163391 999.0 515.664795 115.0 527.168396 83.0 545.173889 455.0 596.191284 775.0 596.690674 159.0 626.660583 36.0 647.210876 239.0 656.2052 92.0 665.218689 74.0 666.221008 19.0 668.763977 37.0 686.132629 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353933 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353933 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353933 SCANS=32394 57.0336 82.0 59.012901 249.0 71.012901 98.0 72.991997 227.0 73.028503 221.0 75.007896 279.0 83.049103 67.0 85.028503 204.0 87.007599 134.0 87.044197 85.0 95.049599 106.0 97.028603 133.0 99.044296 102.0 101.023102 64.0 101.059196 62.0 107.0495 60.0 109.065002 54.0 111.044098 125.0 113.023499 100.0 113.059898 55.0 115.0392 90.0 117.018501 108.0 121.065002 57.0 123.044296 59.0 123.080803 57.0 125.023399 55.0 125.060097 80.0 137.060104 97.0 139.038498 67.0 139.075607 128.0 153.054901 65.0 153.091003 71.0 161.045197 94.0 161.059692 67.0 167.070099 73.0 181.086105 66.0 195.066101 80.0 197.081299 110.0 220.113297 247.0 230.118805 107.0 255.115402 136.0 271.11911 65.0 273.124695 130.0 285.094604 98.0 299.112793 107.0 299.149994 77.0 303.148499 58.0 317.084198 67.0 317.122498 999.0 317.160889 555.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353934 PEPMASS=354.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBITOL (delta mass: 203.0795 Da; putative annotation: N/A; putative formula: C8H13NO5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353934 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353934 SCANS=32395 56.3302 21.0 59.012798 127.0 63.479698 20.0 67.8162 25.0 71.012703 139.0 72.016296 32.0 74.015404 24.0 84.044601 39.0 89.023399 199.0 90.026604 30.0 100.039597 43.0 101.023499 130.0 102.026604 27.0 111.007896 64.0 113.0233 42.0 119.034103 95.0 128.034302 213.0 130.086395 28.0 133.050003 157.0 138.209106 24.0 154.0616 58.0 161.044601 65.0 174.076401 229.0 176.027603 56.0 176.056 46.0 181.684204 25.0 192.033096 999.0 192.048996 24.0 234.044006 33.0 239.067093 61.0 263.957489 62.0 264.054413 141.0 308.012787 35.0 308.053314 41.0 335.983398 25.0 354.109406 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353935 PEPMASS=565.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 196.0895 Da; putative annotation: N/A; putative formula: C7H12N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_20:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353935 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353935 SCANS=32396 59.012798 276.0 71.012802 197.0 72.991898 291.0 73.028397 459.0 75.007698 191.0 79.956497 632.0 80.964203 999.0 83.012802 120.0 85.028503 161.0 87.007599 188.0 94.9795 140.0 95.048599 113.0 99.007599 244.0 99.044197 179.0 107.049301 180.0 109.028603 200.0 110.024002 146.0 111.007698 179.0 113.023399 199.0 113.059402 123.0 116.927696 202.0 121.064903 167.0 123.044403 172.0 125.023598 231.0 125.0606 127.0 129.018097 135.0 133.064896 141.0 135.044403 113.0 137.059006 130.0 139.039093 202.0 145.064697 133.0 149.059998 148.0 151.0392 127.0 153.055298 133.0 161.058807 121.0 165.054993 130.0 201.091599 163.0 205.051498 115.0 213.091202 131.0 225.935806 195.0 227.107895 131.0 241.086899 138.0 253.123703 159.0 315.125488 121.0 369.134003 110.0 415.174591 119.0 489.151306 121.0 521.19281 131.0 533.148071 136.0 565.158325 871.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353936 PEPMASS=447.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-Trehalose (delta mass: 106.0784 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353936 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353936 SCANS=32397 71.013802 152.0 73.029404 26.0 85.029503 76.0 87.008698 11.0 89.024399 137.0 95.013802 15.0 97.029503 13.0 99.008698 13.0 101.024399 120.0 113.024498 104.0 119.035004 81.0 123.045197 24.0 123.081596 66.0 125.024399 12.0 131.035004 13.0 135.045303 36.0 135.081604 21.0 136.053101 18.0 139.076508 21.0 143.035004 35.0 147.045303 11.0 148.053101 25.0 149.045502 11.0 151.076508 284.0 151.1129 20.0 159.029907 19.0 160.089294 27.0 161.045593 222.0 161.097305 98.0 163.076599 174.0 165.092194 70.0 168.0793 16.0 173.097107 20.0 175.1129 14.0 177.092194 59.0 179.056198 150.0 179.107803 182.0 187.076599 17.0 188.084396 87.0 193.123596 18.0 202.078796 117.0 202.095901 32.0 202.100601 15.0 203.107803 686.0 221.118301 999.0 221.1306 17.0 221.137695 15.0 383.171387 150.0 401.181702 237.0 447.187103 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353937 PEPMASS=481.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 318.1472 Da; putative annotation: N/A; putative formula: C11H22N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep3:scan:4464 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353937 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353937 SCANS=32398 57.0345 203.0 59.013802 406.0 71.014 151.0 72.993202 350.0 73.029602 551.0 75.008904 159.0 79.957603 114.0 80.965302 231.0 83.0504 116.0 85.029701 135.0 87.008904 315.0 87.045197 170.0 95.0504 134.0 96.960297 116.0 97.0298 155.0 99.009003 150.0 99.045197 173.0 101.024597 204.0 107.0504 112.0 111.008904 130.0 111.045197 209.0 113.024597 207.0 116.928703 707.0 121.0662 140.0 123.045403 160.0 125.024696 198.0 125.060898 167.0 126.9049 166.0 135.045502 111.0 135.082199 115.0 137.061005 169.0 203.108398 113.0 229.160507 123.0 273.150208 159.0 287.16629 110.0 317.140503 126.0 317.176697 122.0 361.166412 123.0 375.182404 129.0 393.192596 193.0 405.155914 143.0 435.167206 140.0 437.145905 200.0 437.182404 349.0 437.218689 171.0 449.147095 112.0 481.135498 560.0 481.172089 999.0 481.209106 817.0 481.242706 114.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353938 PEPMASS=303.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 93.4228 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S011:scan:13134 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353938 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353938 SCANS=32399 113.027397 156.0 114.998398 33.0 134.038696 372.0 135.045807 999.0 175.024704 51.0 175.041 82.0 210.0755 90.0 215.998596 69.0 297.167999 107.0 298.108093 134.0 299.017487 81.0 299.078094 40.0 299.163391 107.0 300.1521 81.0 301.035095 108.0 302.03479 216.0 302.071686 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353939 PEPMASS=432.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Nicotinic acid mononucleotide (delta mass: 97.9861 Da; putative annotation: N/A; putative formula: CH-2N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002181:Dd2Dd2crtF145I-06282018-1:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353939 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353939 SCANS=32400 78.958 803.0 80.621201 196.0 83.201897 196.0 96.973999 196.0 113.0336 196.0 116.414398 196.0 129.221497 196.0 138.975998 392.0 140.985306 196.0 148.964798 196.0 149.977905 196.0 153.039597 196.0 192.979904 196.0 210.998199 999.0 213.926193 196.0 215.660004 196.0 224.053299 196.0 246.911697 196.0 282.076202 196.0 289.123413 196.0 290.053101 607.0 290.967407 196.0 298.111908 196.0 299.119385 196.0 308.972687 392.0 334.021606 607.0 358.200897 196.0 395.947113 196.0 397.088409 196.0 432.125885 196.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353940 PEPMASS=322.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 93.1026 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:carnitine_LI_C_Sept_m18:scan:132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353940 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353940 SCANS=32401 58.0247 44.0 59.008701 179.0 69.917 57.0 71.0084 211.0 72.988098 61.0 73.024498 57.0 78.954803 999.0 79.9533 89.0 80.961304 79.0 83.010101 59.0 85.026199 93.0 87.005997 586.0 88.037804 85.0 89.021599 149.0 96.959297 95.0 96.968697 227.0 97.028603 53.0 99.007896 63.0 100.039597 66.0 101.023499 99.0 110.984398 272.0 111.007896 131.0 111.018898 79.0 113.023499 66.0 114.018799 150.0 114.055099 49.0 115.0028 113.0 116.034401 321.0 124.0065 274.0 128.0345 168.0 129.0186 86.0 132.029297 62.0 133.013504 104.0 135.030807 74.0 141.018295 42.0 151.025497 181.0 159.029297 93.0 167.020493 105.0 173.008408 42.0 174.015793 52.0 174.0401 62.0 175.023895 112.0 185.022003 119.0 186.040207 57.0 195.0056 47.0 211.001099 173.0 261.061798 81.0 283.06839 52.0 321.084503 269.0 322.115295 256.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353941 PEPMASS=411.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 111.1631 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ71_neg_1:scan:3392 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353941 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353941 SCANS=32402 51.004299 94.0 57.0336 99.0 59.012699 402.0 71.012604 106.0 71.049103 186.0 72.991997 213.0 73.028702 226.0 79.913399 109.0 79.956398 148.0 80.915802 140.0 80.964104 172.0 85.028397 127.0 87.007599 161.0 96.959099 920.0 97.064697 103.0 99.0439 108.0 101.022797 107.0 111.0084 116.0 111.080704 121.0 123.080101 104.0 126.903999 414.0 127.074997 126.0 177.0905 107.0 177.126099 132.0 218.468506 114.0 225.153305 255.0 225.175995 115.0 282.020203 94.0 349.202911 282.0 367.171204 135.0 367.2146 176.0 393.197388 125.0 411.203186 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353942 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 242.1675 Da; putative annotation: N/A; putative formula: C10H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_010:scan:3314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353942 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353942 SCANS=32403 57.0336 842.0 59.012901 999.0 69.033997 120.0 71.013 264.0 71.049301 228.0 72.992104 361.0 73.028503 489.0 80.9645 141.0 83.049698 251.0 85.028 340.0 87.0075 500.0 87.0438 223.0 96.958603 527.0 97.028397 285.0 97.065102 214.0 99.007797 160.0 99.043999 250.0 101.023102 133.0 107.049103 189.0 109.064903 268.0 111.043198 271.0 111.079597 123.0 113.024101 220.0 113.059601 160.0 121.065201 177.0 123.043503 208.0 123.0811 170.0 125.0597 288.0 126.903999 139.0 135.044495 128.0 135.080505 196.0 137.060699 152.0 137.095993 176.0 139.075302 140.0 149.097198 122.0 151.0746 128.0 163.074493 120.0 173.0961 131.0 175.111603 144.0 177.128204 137.0 191.107407 127.0 201.127502 125.0 239.182297 138.0 241.162399 126.0 257.193787 193.0 301.201202 168.0 327.190002 126.0 345.201385 216.0 389.185486 304.0 433.184387 148.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353943 PEPMASS=705.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 512.3161 Da; putative annotation: N/A; putative formula: C25H40N10S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-SA3-CC:scan:8018 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353943 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353943 SCANS=32404 50.1819 51.0 52.359798 56.0 56.273399 50.0 57.033001 53.0 57.472401 52.0 63.569901 55.0 71.012398 375.0 71.015503 77.0 72.9916 105.0 85.028099 414.0 87.007301 99.0 92.108704 68.0 95.012604 69.0 95.157303 67.0 103.001999 74.0 104.381897 59.0 112.802902 59.0 113.023003 999.0 131.034302 58.0 136.507599 63.0 189.017395 68.0 193.033798 91.0 208.316498 59.0 221.028793 78.0 389.474213 61.0 439.321991 404.0 459.928009 84.0 604.128723 73.0 662.352173 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353944 PEPMASS=164.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 29.0256 Da; putative annotation: N/A; putative formula: CH3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_51_Col_Amb_6h_5ul_ddms2:scan:3022 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353944 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353944 SCANS=32405 51.1106 105.0 54.5023 111.0 55.628399 118.0 60.594501 132.0 61.987202 927.0 65.013298 136.0 65.997398 139.0 82.039703 116.0 83.023903 117.0 85.177101 106.0 91.028999 999.0 92.0494 471.0 96.633598 136.0 97.025002 107.0 98.183197 121.0 102.356796 108.0 120.044296 507.0 128.352493 116.0 135.011597 126.0 136.039505 137.0 137.0345 236.0 146.969894 126.0 161.145798 114.0 164.034195 304.0 164.045593 185.0 164.070602 281.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353945 PEPMASS=366.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 203.047 Da; putative annotation: N/A; putative formula: C5H9N5O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353945 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353945 SCANS=32406 57.033199 36.0 59.012501 175.0 59.668701 31.0 62.126499 31.0 66.848701 33.0 71.012398 391.0 73.518501 35.0 83.012299 52.0 83.442703 35.0 84.012398 614.0 85.027901 339.0 89.022903 57.0 95.012497 105.0 97.028 40.0 98.177299 33.0 101.022903 125.0 113.023102 802.0 114.023102 192.0 125.022903 94.0 126.023003 488.0 137.225906 37.0 144.033905 282.0 156.033798 559.0 160.039597 219.0 166.106201 38.0 168.033707 112.0 186.044601 725.0 195.360901 41.0 202.047699 50.0 204.054596 51.0 216.054901 184.0 246.066803 318.0 276.077911 163.0 306.087189 308.0 312.649902 43.0 366.107788 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353946 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:28:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353946 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353946 SCANS=32407 67.029099 18.0 86.023903 15.0 91.054398 14.0 116.049698 999.0 117.033798 126.0 118.0653 34.0 119.0495 10.0 132.0811 14.0 142.065598 69.0 149.059906 16.0 160.051804 20.0 160.076096 41.0 161.060196 214.0 174.055603 10.0 177.055099 12.0 186.055695 119.0 204.067001 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353947 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 38.1042 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_108:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353947 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353947 SCANS=32408 55.102501 124.0 57.033401 538.0 59.012699 999.0 66.353401 123.0 71.013 247.0 71.048897 193.0 72.991898 380.0 73.028297 490.0 83.049202 263.0 85.028603 223.0 87.007401 542.0 87.0438 245.0 95.049103 209.0 96.9589 212.0 97.028198 217.0 97.063499 138.0 107.0495 161.0 109.064903 199.0 111.0438 261.0 111.079803 155.0 113.0224 244.0 119.843803 146.0 121.064201 157.0 123.079597 232.0 125.022697 179.0 125.058296 315.0 137.059998 174.0 137.095505 210.0 139.074402 228.0 149.0952 283.0 153.091599 151.0 163.075806 165.0 165.0914 181.0 175.110397 147.0 177.128296 120.0 231.174393 202.0 257.192902 262.0 275.200989 184.0 301.181305 145.0 302.859985 138.0 319.184204 294.0 345.172089 173.0 363.189911 266.0 407.188507 284.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353948 PEPMASS=663.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 514.1554 Da; putative annotation: N/A; putative formula: C23H27N6O4PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P30_NEG:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353948 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353948 SCANS=32409 57.033199 19.0 59.012501 247.0 70.981598 24.0 70.985001 38.0 71.012497 145.0 72.991898 30.0 73.028198 37.0 73.690804 42.0 75.0075 340.0 83.012703 24.0 85.028198 81.0 87.007599 40.0 89.023102 22.0 94.539902 18.0 101.023003 45.0 113.023102 23.0 129.017899 31.0 129.996994 19.0 131.033707 75.0 169.907806 18.0 191.055695 110.0 275.078094 34.0 365.109192 54.0 663.200073 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353949 PEPMASS=573.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 66.0474 Da; putative annotation: N/A; putative formula: C5H6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Final:scan:11177 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353949 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353949 SCANS=32410 50.2164 122.0 51.313301 140.0 57.083099 110.0 61.104801 132.0 61.9048 118.0 71.070297 124.0 74.298203 132.0 75.540398 120.0 77.692299 139.0 78.861603 134.0 83.049896 168.0 91.053596 126.0 91.912102 195.0 91.914597 176.0 98.247597 138.0 107.779503 145.0 109.186401 148.0 112.985603 290.0 117.083099 199.0 121.029602 454.0 135.045197 577.0 135.585205 167.0 161.060806 325.0 169.014008 276.0 189.055603 548.0 205.087402 704.0 221.009598 160.0 325.107788 285.0 326.115387 797.0 327.123688 999.0 356.514801 166.0 538.867493 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353950 PEPMASS=714.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Erlose (delta mass: 211.0515 Da; putative annotation: N/A; putative formula: C6H13NO5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-milk:scan:5900 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353950 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353950 SCANS=32411 41.758301 112.0 156.036697 112.0 162.202103 112.0 210.034698 112.0 290.096588 112.0 296.01239 112.0 300.052002 262.0 326.736389 112.0 330.080292 656.0 331.468201 112.0 341.106689 112.0 357.099609 112.0 372.096802 393.0 373.632812 112.0 375.705597 112.0 378.021912 112.0 402.102997 131.0 404.027313 131.0 405.039215 112.0 412.095398 112.0 419.083099 112.0 422.115112 112.0 432.100403 131.0 470.156403 112.0 474.107788 131.0 491.944305 112.0 492.137604 262.0 534.145081 999.0 534.434326 112.0 560.309082 112.0 576.174683 112.0 594.14801 112.0 624.110413 112.0 632.22583 262.0 654.191406 112.0 667.061401 112.0 677.921875 112.0 696.118591 112.0 702.112427 112.0 713.989197 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353951 PEPMASS=193.927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 18.9019 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:01_Blank_st_1:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353951 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353951 SCANS=32412 42.327 219.0 42.3801 154.0 44.998001 352.0 47.125801 206.0 48.003601 139.0 52.693501 136.0 53.432999 157.0 53.645802 132.0 68.003403 165.0 72.862602 155.0 75.936401 186.0 77.797798 154.0 91.931198 436.0 93.946899 314.0 95.987198 161.0 103.931198 999.0 110.042999 141.0 116.0345 170.0 131.937393 460.0 131.942993 153.0 147.921097 436.0 171.6035 160.0 175.033203 174.0 178.584595 180.0 181.136398 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353952 PEPMASS=319.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 142.0634 Da; putative annotation: N/A; putative formula: C7H10O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep1:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353952 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353952 SCANS=32413 59.013401 323.0 68.995201 286.0 71.013298 351.0 72.9925 448.0 75.008301 152.0 80.9646 187.0 81.033897 127.0 83.0131 298.0 85.0289 386.0 87.008003 608.0 97.028503 188.0 99.007797 216.0 99.044296 245.0 100.039497 151.0 101.023499 251.0 109.028801 598.0 111.044403 216.0 112.039803 155.0 112.984802 740.0 113.023598 366.0 118.991997 232.0 124.039803 141.0 125.023499 310.0 127.039299 354.0 129.0186 261.0 141.054993 181.0 143.034103 163.0 146.406906 138.0 146.4151 178.0 146.423096 319.0 146.440598 396.0 146.449203 323.0 146.456696 151.0 149.060196 146.0 155.034195 317.0 168.9888 464.0 171.065506 129.0 177.055099 152.0 189.039703 166.0 221.0448 170.0 231.112198 156.0 231.137802 152.0 232.096893 178.0 275.102112 255.0 301.092102 127.0 318.979187 264.0 319.044708 137.0 319.063995 170.0 319.101013 999.0 319.153015 690.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353953 PEPMASS=475.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 282.1988 Da; putative annotation: N/A; putative formula: C13H26N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ150_neg_1:scan:3422 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353953 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353953 SCANS=32414 57.033501 274.0 59.012798 378.0 69.033096 95.0 71.012901 172.0 71.029404 93.0 71.049202 158.0 72.991997 148.0 73.028503 163.0 77.337196 97.0 80.847397 121.0 85.028503 143.0 87.007401 120.0 96.9589 280.0 99.043999 149.0 102.201599 97.0 109.064598 110.0 113.023201 135.0 156.341202 108.0 163.273804 99.0 215.605698 97.0 225.132004 140.0 281.190613 136.0 287.200287 107.0 387.257202 240.0 400.320007 119.0 413.233002 178.0 431.244202 437.0 475.236115 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353954 PEPMASS=575.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 72.0122 Da; putative annotation: N/A; putative formula: C3H5P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:4086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353954 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353954 SCANS=32415 59.014198 65.0 73.030701 51.0 83.014503 18.0 89.025398 159.0 101.0242 179.0 113.025002 95.0 131.035202 45.0 143.039398 71.0 154.056107 98.0 161.024094 497.0 161.0457 239.0 179.056198 106.0 221.046204 59.0 221.064896 118.0 323.097809 250.0 383.118286 650.0 434.130493 289.0 485.125305 874.0 515.141296 326.0 515.170471 45.0 531.263184 411.0 545.16333 695.0 575.13501 190.0 575.159973 737.0 575.206787 297.0 575.24469 999.0 575.265015 523.0 575.294617 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353955 PEPMASS=431.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 254.1322 Da; putative annotation: N/A; putative formula: C10H18N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353955 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353955 SCANS=32416 57.033501 279.0 59.012798 649.0 67.545601 135.0 69.033501 163.0 69.614502 120.0 72.992104 279.0 73.028603 514.0 75.007698 179.0 78.958 227.0 79.956398 240.0 80.916 138.0 80.964203 493.0 85.028503 177.0 87.007599 481.0 96.958801 120.0 97.028603 156.0 97.064697 147.0 99.007797 190.0 101.947601 125.0 103.069298 124.0 111.007896 164.0 111.0439 224.0 113.023499 130.0 113.060097 144.0 115.0392 130.0 127.039597 154.0 133.064896 161.0 137.096603 143.0 149.060104 153.0 153.092194 131.0 178.374207 132.0 209.990402 358.0 210.061295 219.0 227.143204 169.0 271.133606 158.0 283.134796 135.0 285.149597 148.0 303.511414 153.0 343.191315 201.0 387.144196 262.0 387.182892 283.0 387.217285 131.0 389.160492 129.0 389.197205 212.0 425.257202 132.0 430.156708 142.0 430.190613 158.0 431.135712 476.0 431.171906 999.0 431.207489 496.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353956 PEPMASS=365.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 202.1721 Da; putative annotation: N/A; putative formula: C15H22) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4226 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353956 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353956 SCANS=32417 56.927898 38.0 57.0336 166.0 59.012798 999.0 59.0159 82.0 69.0336 295.0 71.012802 564.0 71.049301 78.0 71.387299 42.0 73.028198 49.0 83.049202 209.0 85.028603 71.0 89.554398 41.0 92.269402 38.0 93.069702 60.0 95.049301 48.0 99.0439 118.0 107.9375 45.0 109.064697 115.0 111.080299 80.0 115.039101 841.0 121.065201 260.0 121.101303 70.0 129.054398 91.0 135.117401 70.0 137.060303 61.0 141.207901 42.0 145.050293 100.0 149.132904 131.0 153.091507 338.0 155.070602 722.0 158.014496 40.0 169.086395 467.0 175.238007 43.0 178.916107 46.0 183.527695 44.0 187.097107 127.0 197.081894 94.0 217.160202 100.0 224.985199 65.0 238.992401 50.0 244.7146 43.0 303.144196 50.0 315.196411 75.0 347.219513 56.0 365.234985 766.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353957 PEPMASS=383.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 158.0737 Da; putative annotation: N/A; putative formula: C4H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:T2_neg_1:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353957 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353957 SCANS=32418 57.033501 134.0 59.012901 839.0 71.012901 128.0 72.991898 175.0 73.028503 198.0 75.008003 150.0 78.917999 251.0 79.956299 163.0 80.915901 183.0 80.964203 317.0 83.049202 132.0 85.028503 247.0 87.007698 285.0 87.044197 88.0 96.9589 173.0 97.028297 117.0 99.007599 98.0 99.0439 177.0 109.065002 116.0 111.044296 212.0 113.023499 117.0 113.059601 105.0 123.044403 177.0 125.059601 125.0 127.039101 92.0 135.0811 94.0 137.059998 106.0 139.039001 104.0 139.075699 187.0 149.059692 108.0 149.095306 94.0 151.075699 135.0 153.055206 102.0 163.075394 110.0 163.112595 105.0 165.091705 126.0 167.070602 115.0 175.0746 93.0 179.071701 92.0 191.107895 104.0 197.132904 85.0 207.102097 133.0 251.092896 199.0 277.143188 120.0 321.133606 177.0 339.143311 94.0 365.121094 84.0 383.089508 109.0 383.131592 999.0 383.182495 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353958 PEPMASS=341.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 116.0629 Da; putative annotation: N/A; putative formula: C9H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301319_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_5_Neg:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353958 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353958 SCANS=32419 57.033699 98.0 57.045799 74.0 59.013 295.0 71.012901 150.0 72.992104 182.0 73.028603 190.0 78.917999 195.0 79.956299 75.0 80.915802 113.0 80.964302 340.0 85.028702 196.0 87.008003 237.0 94.648697 79.0 95.049103 85.0 97.028999 92.0 99.007896 84.0 101.023399 110.0 107.049599 85.0 110.023598 85.0 111.044403 173.0 113.023598 135.0 115.039299 92.0 123.044197 179.0 124.040001 120.0 124.500801 75.0 125.023201 137.0 126.054298 77.0 128.0345 74.0 133.066299 83.0 135.044006 113.0 137.060806 174.0 138.055695 119.0 139.039993 82.0 147.043198 88.0 147.079498 76.0 149.060303 89.0 151.076202 123.0 153.0186 120.0 177.068604 83.0 191.071106 150.0 191.108704 106.0 217.089096 90.0 224.998093 126.0 246.956299 77.0 279.128387 93.0 297.098114 166.0 297.132599 171.0 341.087402 712.0 341.126312 999.0 341.165314 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353959 PEPMASS=438.583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 129.6049 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353959 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353959 SCANS=32420 74.022797 23.0 78.958099 992.0 96.967903 312.0 128.035507 792.0 129.038696 30.0 129.099106 240.0 142.048401 142.0 146.042206 96.0 146.051605 160.0 150.981201 162.0 158.925705 999.0 160.058395 150.0 176.935196 281.0 192.990707 128.0 211.007095 38.0 245.116196 289.0 246.017899 166.0 246.111404 41.0 260.890106 128.0 272.090088 131.0 272.9599 436.0 282.036713 133.0 289.108002 404.0 290.96701 135.0 300.867004 46.0 305.018585 138.0 306.076904 92.0 323.026703 451.0 345.133698 196.0 359.982605 50.0 384.97821 337.0 385.002686 104.0 402.991791 424.0 403.010193 106.0 438.583405 277.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353960 PEPMASS=280.869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 89.8493 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083825:Rox_diet_neg_S_D015d0:scan:4070 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353960 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353960 SCANS=32421 53.824501 162.0 63.1213 152.0 71.879204 158.0 73.699402 173.0 83.023804 433.0 87.924301 271.0 103.9189 223.0 105.107399 166.0 130.887695 598.0 173.011795 179.0 174.877106 999.0 178.873199 228.0 180.922302 404.0 182.921402 338.0 192.887207 220.0 197.871597 198.0 218.867706 485.0 236.879395 320.0 237.139801 176.0 255.285797 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353961 PEPMASS=213.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Deoxy-D-ribose (delta mass: 80.063 Da; putative annotation: N/A; putative formula: C6H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_D6:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353961 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353961 SCANS=32422 50.124401 37.0 56.368198 36.0 57.034 481.0 59.013199 999.0 59.015999 68.0 62.0378 42.0 71.013496 49.0 71.049797 84.0 73.028999 60.0 81.034302 71.0 81.0709 53.0 83.049896 147.0 83.756203 47.0 95.050003 78.0 97.066002 65.0 99.045197 110.0 111.082199 181.0 123.904404 60.0 125.0616 193.0 127.113297 147.0 134.990005 54.0 141.091705 58.0 150.031204 62.0 151.113098 272.0 153.092697 72.0 161.834106 57.0 165.020004 234.0 167.108795 70.0 169.124603 90.0 171.103394 188.0 180.043396 245.0 183.376999 48.0 195.102707 263.0 213.112106 257.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353962 PEPMASS=1183.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1004.5165 Da; putative annotation: N/A; putative formula: C53H80O16S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085882:MS18_19_13:scan:7181 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353962 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353962 SCANS=32423 85.028297 65.0 87.007599 79.0 89.023201 287.0 95.297401 50.0 96.542801 50.0 100.039299 641.0 101.0233 953.0 107.949402 46.0 112.039497 117.0 113.0233 232.0 118.4701 50.0 119.034103 999.0 121.456001 56.0 125.023399 119.0 126.019897 56.0 127.0392 244.0 136.649094 53.0 137.735001 55.0 137.763306 49.0 142.049896 70.0 143.034302 65.0 145.049698 103.0 154.050293 286.0 154.444199 54.0 160.060593 205.0 161.045105 85.0 166.050201 104.0 184.060806 267.0 202.071899 501.0 205.071304 377.0 210.077103 126.0 220.082504 672.0 221.834305 47.0 236.519394 99.0 246.678497 56.0 262.093414 329.0 286.388489 48.0 330.118011 95.0 348.129303 111.0 392.864899 55.0 551.210083 218.0 637.445374 62.0 644.601379 84.0 864.356018 56.0 957.998779 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353963 PEPMASS=649.808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 486.7468 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:4006 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353963 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353963 SCANS=32424 95.013496 122.0 97.028503 38.0 101.025703 156.0 113.025299 999.0 114.028397 126.0 119.036301 78.0 125.026199 105.0 131.036194 156.0 132.040207 34.0 133.042099 48.0 143.035294 146.0 145.051895 124.0 161.045593 77.0 169.052002 52.0 175.042007 44.0 203.071304 38.0 205.0728 35.0 297.101898 37.0 337.115112 188.0 338.118103 48.0 339.106415 40.0 342.117798 36.0 391.302704 75.0 392.302612 37.0 393.315002 77.0 409.133301 55.0 409.306702 32.0 419.207001 36.0 420.209106 158.0 420.710114 111.0 421.2146 84.0 455.282196 41.0 455.317291 258.0 456.319885 184.0 485.24231 46.0 536.169128 39.0 559.256287 46.0 559.761597 46.0 574.273376 36.0 576.244385 52.0 580.265503 70.0 581.268188 48.0 601.293396 35.0 625.282776 435.0 625.782898 367.0 626.285095 162.0 626.390625 36.0 626.788574 100.0 627.289429 48.0 646.362671 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353964 PEPMASS=278.926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 168.9014 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353964 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353964 SCANS=32425 74.023903 132.0 96.961197 187.0 110.034698 179.0 116.814102 88.0 116.928398 161.0 123.975304 121.0 127.032898 121.0 133.031006 179.0 151.001404 128.0 153.002197 223.0 161.028 121.0 161.174194 106.0 163.040604 128.0 168.074799 209.0 173.762894 81.0 174.0578 172.0 184.108994 146.0 189.247192 62.0 196.902695 424.0 197.403 81.0 197.904495 161.0 198.906998 183.0 199.194595 95.0 201.099701 139.0 205.160202 179.0 214.917999 128.0 214.951706 132.0 215.545898 88.0 215.912201 205.0 216.910004 143.0 218.904694 209.0 220.099197 179.0 232.928696 377.0 233.923798 479.0 234.123306 84.0 234.923004 999.0 235.647598 81.0 236.899094 99.0 237.013199 172.0 251.067596 165.0 252.049301 161.0 259.111694 81.0 277.141907 146.0 277.816589 77.0 278.047211 113.0 278.072296 150.0 278.876404 132.0 279.101105 198.0 279.125488 66.0 279.165405 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353965 PEPMASS=277.924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYRAMINE (delta mass: 111.8369 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048156TP48_1Philic_P3b1_01_14263:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353965 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353965 SCANS=32426 21.236799 60.0 37.596298 31.0 38.516499 76.0 76.970398 68.0 94.005096 66.0 96.009499 92.0 96.961098 62.0 113.0242 46.0 119.016098 56.0 123.973503 95.0 147.265396 28.0 148.077103 87.0 159.178604 64.0 168.023804 72.0 173.079803 43.0 179.899506 54.0 181.065201 72.0 182.641006 26.0 194.695496 42.0 196.903793 321.0 197.904205 192.0 198.574799 35.0 198.705704 30.0 198.897293 126.0 199.312393 30.0 199.535797 45.0 209.291504 100.0 210.0345 22.0 214.916702 257.0 215.093903 65.0 215.542892 32.0 215.910904 134.0 216.912506 119.0 220.959198 23.0 222.083801 72.0 232.171005 64.0 232.924698 999.0 233.227097 45.0 233.265701 41.0 233.570496 34.0 233.923492 283.0 234.3293 35.0 234.549301 30.0 234.922302 198.0 235.044006 50.0 235.113297 85.0 235.916794 31.0 250.063705 61.0 258.867615 38.0 278.115814 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353966 PEPMASS=413.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galacturonic acid (delta mass: 220.0054 Da; putative annotation: N/A; putative formula: C7H10O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:3737 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353966 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353966 SCANS=32427 50.883801 108.0 53.111599 109.0 56.061699 101.0 59.012402 260.0 69.209801 89.0 70.948097 90.0 71.012497 419.0 72.9916 242.0 74.667397 105.0 75.007202 213.0 78.713203 97.0 85.028099 391.0 87.0075 161.0 99.007202 186.0 107.049202 106.0 113.023201 325.0 115.643997 94.0 118.965103 999.0 146.960693 489.0 161.023193 282.0 168.981003 541.0 170.960205 334.0 174.955597 234.0 174.991302 242.0 188.970795 192.0 193.033005 125.0 193.050003 105.0 196.9767 681.0 237.077499 512.0 258.977509 278.0 345.155487 109.0 367.034088 338.0 413.1716 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353967 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:38_neg_PBS:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353967 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353967 SCANS=32428 71.014099 183.0 72.993401 18.0 73.0298 43.0 75.009102 76.0 83.014397 32.0 85.030098 81.0 87.009399 334.0 89.025101 73.0 95.014702 16.0 99.009804 26.0 101.025398 205.0 105.0205 62.0 113.025803 78.0 117.0205 11.0 119.035896 31.0 129.020004 27.0 131.035202 13.0 161.044693 12.0 219.050293 47.0 221.065994 53.0 237.061295 126.0 249.061707 43.0 267.07251 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353968 PEPMASS=338.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 159.0684 Da; putative annotation: N/A; putative formula: C10H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run729:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353968 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353968 SCANS=32429 71.013802 87.0 85.029602 12.0 89.024399 194.0 101.024399 124.0 113.024498 80.0 119.035004 160.0 131.035095 15.0 135.954407 11.0 143.035004 30.0 149.046204 12.0 158.061203 149.0 161.045898 20.0 173.498703 68.0 179.056107 67.0 202.078796 448.0 202.100693 58.0 202.106796 21.0 209.851593 12.0 338.124695 999.0 338.143494 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353969 PEPMASS=192.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 31.913 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:6107 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353969 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353969 SCANS=32430 54.235901 33.0 59.013199 100.0 71.013397 530.0 73.029099 61.0 83.013802 76.0 83.820503 35.0 85.029404 481.0 89.024399 43.0 91.400703 39.0 95.014 187.0 99.008904 120.0 101.024597 79.0 105.0383 39.0 108.937698 47.0 113.024597 999.0 113.031998 79.0 119.096901 35.0 129.145294 42.0 133.0802 37.0 136.931305 41.0 145.595001 38.0 148.891205 84.0 150.948395 261.0 161.046005 51.0 174.111893 39.0 192.881805 58.0 192.959198 203.0 193.071701 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353970 PEPMASS=637.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactitol (delta mass: 294.1922 Da; putative annotation: N/A; putative formula: C12H22N8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096845_n:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353970 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353970 SCANS=32431 53.886398 44.0 55.4739 45.0 56.661201 44.0 59.012199 237.0 71.012299 212.0 76.671402 50.0 84.886002 49.0 85.027802 149.0 87.007301 67.0 89.022598 114.0 95.0121 55.0 96.958603 136.0 105.362602 51.0 113.022797 206.0 113.055397 52.0 125.0961 150.0 151.112106 60.0 156.326096 52.0 157.0858 79.0 159.102798 58.0 163.075607 101.0 163.134995 53.0 171.102005 62.0 177.091202 123.0 187.096603 72.0 196.103104 56.0 224.469299 58.0 293.178589 102.0 373.952698 67.0 384.803986 56.0 402.004303 60.0 413.175598 118.0 413.341187 79.0 431.354797 143.0 457.262909 92.0 587.278015 57.0 591.274414 999.0 637.305786 266.0 637.408325 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353971 PEPMASS=1093.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sucrose - 30.0 eV (delta mass: 752.4287 Da; putative annotation: N/A; putative formula: C47H60O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:C11_GC11_01_8422:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353971 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353971 SCANS=32432 83.013 54.0 99.012199 60.0 101.022797 95.0 112.639397 79.0 113.025703 393.0 125.021599 146.0 143.032104 188.0 146.959702 143.0 149.039001 86.0 153.048706 81.0 161.039703 403.0 168.983704 79.0 174.956299 94.0 174.9841 44.0 179.046494 210.0 196.978195 67.0 221.065002 124.0 241.075195 44.0 294.708588 109.0 304.916107 100.0 323.100189 53.0 343.038605 55.0 401.20459 75.0 454.130493 47.0 455.1362 59.0 459.325714 68.0 476.904205 53.0 494.241486 46.0 520.126099 75.0 525.322327 53.0 585.081726 67.0 590.342773 71.0 591.352173 755.0 591.562683 85.0 592.346191 82.0 636.356628 46.0 687.346375 50.0 687.390381 110.0 719.193115 70.0 753.468872 86.0 754.404419 66.0 777.306274 46.0 885.44043 293.0 886.478516 92.0 915.464111 83.0 916.435486 172.0 916.486694 92.0 1046.18396 66.0 1047.500977 999.0 1048.482178 219.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353972 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 346.1421 Da; putative annotation: N/A; putative formula: C12H22N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_1:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353972 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353972 SCANS=32433 57.0336 205.0 59.012901 449.0 71.013 204.0 72.992203 446.0 73.028702 737.0 75.007797 266.0 79.956299 375.0 80.964203 414.0 81.0336 163.0 85.028603 264.0 87.007797 382.0 95.049004 191.0 97.028603 363.0 99.007698 345.0 99.044296 337.0 101.023598 222.0 107.0495 258.0 109.028503 211.0 111.008003 268.0 111.044296 245.0 113.0233 241.0 113.059502 159.0 115.919899 243.0 116.927696 659.0 121.065102 203.0 123.044601 218.0 125.024101 229.0 129.018799 149.0 135.044998 165.0 135.080505 158.0 137.060196 275.0 139.039307 245.0 143.034607 179.0 149.059906 169.0 151.039001 175.0 153.054596 157.0 161.060394 164.0 162.838394 148.0 163.075806 178.0 165.055695 165.0 177.054993 179.0 179.070908 241.0 187.075607 168.0 207.065796 164.0 213.0923 148.0 219.851593 838.0 233.083298 149.0 269.1203 179.0 345.13559 163.0 539.163086 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353973 PEPMASS=337.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.1094 Da; putative annotation: N/A; putative formula: C11H14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:2108918_neg:scan:3276 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353973 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353973 SCANS=32434 51.143799 75.0 55.069302 89.0 57.034199 130.0 59.0135 196.0 64.919296 72.0 71.013496 87.0 71.050003 99.0 73.029297 142.0 75.270302 76.0 81.153603 78.0 97.065399 81.0 115.350304 77.0 123.044899 99.0 125.060898 134.0 133.684799 76.0 135.081802 90.0 135.808701 75.0 137.060593 115.0 149.096893 88.0 161.097305 80.0 163.113297 78.0 163.441299 85.0 189.129303 99.0 191.106903 79.0 203.107895 100.0 205.123199 183.0 205.159103 187.0 208.964905 316.0 231.139404 418.0 249.149002 483.0 275.129913 173.0 275.166199 143.0 278.26239 79.0 280.297913 83.0 293.140015 548.0 293.175812 278.0 297.118011 86.0 301.307587 162.0 319.119385 147.0 337.092712 133.0 337.129211 999.0 337.165588 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353974 PEPMASS=511.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TOBRAMYCIN (delta mass: 45.0751 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_13-01:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353974 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353974 SCANS=32435 55.3092 110.0 57.033901 147.0 57.254398 108.0 58.108799 137.0 59.013199 232.0 61.987701 162.0 62.082199 130.0 71.013298 185.0 73.028999 358.0 79.3563 117.0 86.2033 125.0 96.959999 999.0 102.956703 135.0 106.165497 133.0 107.557899 132.0 115.039902 187.0 115.076599 488.0 117.487701 132.0 118.5933 115.0 135.044998 188.0 176.084396 207.0 177.091995 174.0 271.156311 174.0 333.243103 171.0 407.280212 303.0 430.252808 148.0 465.322388 651.0 466.325592 166.0 467.3367 343.0 511.274506 308.0 511.327606 470.0 511.36261 317.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353975 PEPMASS=352.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-ACETYLMURAMIC ACID (delta mass: 60.0219 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep1:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353975 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353975 SCANS=32436 55.0187 201.0 58.027 12.0 58.029598 221.0 59.013599 133.0 61.988201 111.0 71.013802 11.0 73.225098 62.0 80.965103 10.0 83.014 728.0 86.024902 13.0 87.008598 11.0 89.024498 337.0 99.008698 31.0 100.040604 17.0 135.031494 113.0 140.035599 300.0 140.046402 12.0 142.051193 999.0 148.948502 14.0 148.958694 11.0 198.937607 11.0 202.072495 45.0 215.926804 39.0 216.053604 69.0 288.9935 11.0 352.147797 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353976 PEPMASS=367.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 156.0439 Da; putative annotation: N/A; putative formula: C8H4N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353976 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353976 SCANS=32437 57.0336 195.0 58.028801 215.0 59.012798 789.0 71.012802 606.0 72.992104 622.0 73.028503 212.0 75.007797 365.0 78.958 183.0 80.964203 358.0 85.028503 999.0 87.007797 684.0 89.023399 449.0 97.028397 196.0 99.007599 370.0 100.039398 307.0 101.0233 460.0 103.919296 243.0 110.023804 236.0 111.043999 168.0 112.039398 245.0 113.023399 940.0 124.039703 262.0 125.023697 230.0 127.039101 345.0 129.0186 279.0 135.080704 196.0 136.039398 198.0 136.076294 192.0 138.055298 223.0 152.034393 193.0 163.075806 189.0 173.096802 264.0 174.9552 424.0 175.112 173.0 177.076004 245.0 191.107498 197.0 211.085495 175.0 216.1026 179.0 217.086899 187.0 218.1185 191.0 234.112793 196.0 247.129898 169.0 273.108887 202.0 323.077301 238.0 331.151215 402.0 366.0867 335.0 366.118988 190.0 367.064697 431.0 367.104401 684.0 367.127106 559.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353977 PEPMASS=270.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 95.0691 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002390:neg_XP_1:scan:4694 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353977 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353977 SCANS=32438 59.012299 293.0 60.015701 43.0 71.012299 56.0 72.991699 33.0 74.023201 350.0 75.007202 92.0 76.021103 424.0 78.957497 124.0 79.955704 89.0 80.963501 55.0 85.027901 172.0 86.031303 80.0 87.007301 35.0 89.023102 91.0 93.033096 150.0 94.036201 142.0 95.012199 58.0 99.007004 74.0 100.002296 28.0 100.010201 35.0 103.918701 29.0 113.022598 324.0 114.026001 198.0 116.033501 514.0 116.926498 34.0 117.017601 65.0 130.020996 30.0 146.059097 127.0 146.937103 90.0 156.064697 45.0 158.069305 46.0 165.994507 59.0 175.023102 58.0 176.026901 47.0 182.025604 157.0 188.090897 653.0 190.049896 29.0 203.081207 46.0 209.919495 32.0 210.918793 26.0 226.015793 999.0 226.086594 54.0 227.019104 60.0 227.929794 44.0 252.913803 46.0 269.924988 40.0 270.005707 574.0 270.072388 334.0 270.213989 198.0 270.247589 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353978 PEPMASS=241.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332554 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 59.026 Da; putative annotation: N/A; putative formula: C2H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_U:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353978 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353978 SCANS=32439 59.013199 367.0 74.0242 48.0 79.956902 24.0 83.049797 149.0 97.065598 13.0 122.028099 13.0 124.007301 14.0 135.081696 14.0 137.002106 11.0 137.097305 16.0 157.008499 17.0 160.040405 32.0 161.043701 11.0 161.097397 19.0 162.020004 12.0 162.056198 140.0 163.076401 13.0 172.098007 27.0 179.107895 129.0 181.087204 999.0 182.090302 63.0 195.063904 63.0 196.043793 53.0 197.047607 10.0 197.118393 66.0 198.059402 52.0 213.0616 15.0 223.097702 67.0 240.034103 14.0 241.1082 721.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353979 PEPMASS=381.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 170.0583 Da; putative annotation: N/A; putative formula: C8H10O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353979 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353979 SCANS=32440 59.012798 423.0 68.103798 129.0 71.012703 432.0 73.028297 273.0 75.007797 328.0 81.033401 113.0 83.012604 317.0 85.028397 376.0 87.007797 402.0 95.012703 376.0 96.959 351.0 97.028503 234.0 99.008003 127.0 101.023598 218.0 111.044197 153.0 113.023804 321.0 117.018402 276.0 124.040802 124.0 127.039101 999.0 187.061401 130.0 189.039703 166.0 220.676498 359.0 220.702698 312.0 381.139587 603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353980 PEPMASS=247.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 68.0159 Da; putative annotation: N/A; putative formula: C4H5O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2522:2019104_781_bemaier_B7_HILIC_neg_ExB7_MixCon6:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353980 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353980 SCANS=32441 50.538399 145.0 54.917099 154.0 58.488998 138.0 59.012199 669.0 63.302299 133.0 66.3032 238.0 71.012199 294.0 89.022697 439.0 90.902199 149.0 96.355698 143.0 101.022903 460.0 119.033203 999.0 156.584305 156.0 160.039001 790.0 161.041595 174.0 176.5784 170.0 247.040695 183.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353981 PEPMASS=471.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 296.3025 Da; putative annotation: N/A; putative formula: C16H36N6O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray059_MX746019_negLIPIDS_18-018:scan:135 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353981 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353981 SCANS=32442 55.0182 149.0 59.013599 190.0 61.988602 125.0 71.003899 100.0 71.014999 100.0 71.809898 115.0 75.009399 799.0 75.015297 115.0 85.029404 417.0 87.008003 291.0 87.049004 110.0 101.0252 121.0 103.004204 99.0 113.015701 310.0 113.025002 559.0 121.030899 107.0 134.016403 99.0 144.872192 105.0 157.016205 103.0 162.053894 115.0 176.033401 143.0 176.996597 100.0 183.1418 124.0 193.034302 131.0 240.7827 119.0 242.070496 122.0 261.135193 103.0 309.294006 195.0 337.222992 120.0 339.290192 112.0 361.317413 117.0 411.105408 157.0 412.935486 128.0 427.358185 131.0 429.373901 170.0 431.351501 130.0 436.283905 302.0 442.269806 125.0 454.325287 126.0 455.286102 112.0 471.125488 114.0 471.244293 99.0 471.265289 149.0 471.280609 118.0 471.298187 203.0 471.311615 209.0 471.329987 999.0 471.339111 782.0 471.348602 379.0 471.355591 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353982 PEPMASS=643.731 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 482.6858 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_076:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353982 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353982 SCANS=32443 59.012798 154.0 65.773102 99.0 71.012901 105.0 73.028198 99.0 87.007599 132.0 100.028 108.0 100.039101 999.0 101.023499 118.0 113.023804 149.0 121.985397 92.0 129.018097 107.0 143.033997 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353983 PEPMASS=465.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 240.1885 Da; putative annotation: N/A; putative formula: C18H24) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353983 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353983 SCANS=32444 57.033699 264.0 59.012901 415.0 69.033501 88.0 71.012802 138.0 72.992302 154.0 73.028503 323.0 75.007896 247.0 78.917999 283.0 79.956398 245.0 80.916 255.0 80.964203 324.0 83.0495 108.0 85.028397 301.0 87.007896 239.0 87.044296 82.0 96.959198 385.0 97.028702 180.0 97.065002 89.0 99.044197 147.0 107.0495 95.0 109.0653 132.0 111.007896 105.0 111.0448 79.0 113.023903 169.0 116.927597 127.0 121.065399 82.0 123.080704 119.0 125.023102 91.0 125.059898 100.0 126.904297 134.0 135.080505 133.0 137.097 95.0 139.075699 85.0 153.092407 85.0 177.091705 76.0 217.158905 90.0 225.0858 100.0 257.156403 75.0 257.189911 81.0 287.165497 80.0 289.1828 75.0 345.169098 90.0 345.208893 78.0 359.184906 85.0 377.236511 78.0 403.256989 83.0 421.219788 225.0 433.187897 88.0 465.175201 229.0 465.248505 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353984 PEPMASS=885.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.1086 Da; putative annotation: N/A; putative formula: C30H26N8O7S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SFG-GM_n:scan:6656 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353984 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353984 SCANS=32445 75.276703 39.0 82.776199 41.0 83.0131 45.0 85.028702 57.0 89.023598 999.0 95.012901 63.0 101.023499 647.0 101.621902 41.0 113.023499 373.0 119.033798 254.0 131.034195 58.0 143.0345 89.0 179.055298 83.0 210.847 51.0 239.2379 84.0 260.70929 42.0 280.264191 191.0 305.042694 122.0 349.348785 104.0 395.354614 99.0 420.383911 134.0 658.611328 368.0 659.615295 139.0 662.473083 59.0 676.62262 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353985 PEPMASS=184.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR305260 Norharman (delta mass: 17.8343 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_50_tech2-neg:scan:3459 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353985 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353985 SCANS=32446 96.178398 10.0 140.044693 651.0 141.052795 999.0 152.9841 12.0 162.498901 27.0 163.099792 33.0 165.822998 29.0 167.0616 102.0 167.964096 12.0 185.108505 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353986 PEPMASS=791.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 40.0 eV (delta mass: 640.2582 Da; putative annotation: N/A; putative formula: C41H40N2OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093898:NEG_CSBE_CCP:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353986 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353986 SCANS=32447 55.0177 294.0 59.0126 572.0 67.017403 127.0 71.012703 273.0 73.028 219.0 79.017799 522.0 83.012901 961.0 89.023201 162.0 95.012604 286.0 97.028099 466.0 99.007698 492.0 100.520699 108.0 101.023201 360.0 103.884499 118.0 115.039101 615.0 125.023399 597.0 127.039001 181.0 133.049805 161.0 139.038498 361.0 149.022507 116.0 157.0504 194.0 171.065094 126.0 175.060104 999.0 219.050903 152.0 303.15451 258.0 319.138214 139.0 365.144196 624.0 409.138397 128.0 788.638489 135.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353987 PEPMASS=888.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 709.6228 Da; putative annotation: N/A; putative formula: C44H87NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_H7_neg1_BR1:scan:12278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353987 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353987 SCANS=32448 69.040298 18.0 70.43 154.0 71.012398 64.0 89.023003 193.0 89.203201 19.0 93.628098 21.0 93.633301 51.0 101.022903 116.0 113.022903 70.0 119.0336 163.0 128.962601 21.0 131.034103 32.0 143.033096 46.0 161.044998 28.0 179.055496 93.0 182.767502 22.0 209.437805 19.0 383.350006 22.0 438.395996 334.0 662.611084 44.0 680.619873 56.0 842.507385 33.0 842.672974 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353988 PEPMASS=349.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 113.9988 Da; putative annotation: N/A; putative formula: C3H3N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094799:G33-177-1-1_NEG:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353988 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353988 SCANS=32449 59.014 19.0 61.010601 56.0 71.014397 18.0 78.959702 11.0 85.030197 11.0 87.009102 31.0 89.024696 11.0 96.970299 16.0 99.009003 25.0 101.025101 10.0 111.009399 25.0 112.988701 59.0 115.0215 43.0 125.061203 10.0 142.999298 73.0 149.046494 55.0 157.032196 173.0 161.046204 11.0 173.009995 28.0 174.046494 16.0 175.042801 999.0 194.942001 19.0 217.053696 38.0 303.054688 30.0 331.049194 34.0 348.975891 25.0 349.058197 164.0 349.098206 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353989 PEPMASS=328.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 165.0427 Da; putative annotation: N/A; putative formula: C8H7NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353989 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353989 SCANS=32450 54.737202 17.0 59.012402 88.0 62.838001 14.0 69.033096 59.0 69.2827 28.0 69.767197 14.0 71.012497 352.0 73.0243 17.0 73.028198 281.0 76.472198 13.0 83.012497 35.0 84.079697 15.0 84.933502 13.0 85.028099 45.0 87.043701 28.0 89.022598 20.0 89.295403 15.0 101.023003 77.0 103.038597 24.0 108.044197 120.0 117.522102 15.0 119.033798 14.0 122.059898 38.0 123.386299 15.0 138.054398 37.0 145.049606 156.0 162.054901 28.0 163.059494 16.0 164.070694 28.0 180.065598 37.0 189.039398 20.0 284.113403 52.0 328.10379 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353990 PEPMASS=1431.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1252.4943 Da; putative annotation: N/A; putative formula: C90H60N8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353990 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353990 SCANS=32451 71.014 143.0 87.004501 77.0 89.022797 136.0 97.038803 98.0 101.022903 346.0 113.023804 999.0 119.034599 173.0 124.013603 102.0 125.026604 84.0 127.039703 214.0 137.019608 112.0 143.031998 368.0 145.049393 291.0 149.041107 116.0 161.046906 122.0 163.059998 607.0 205.070007 367.0 211.059906 105.0 231.085205 82.0 247.079102 279.0 273.098206 128.0 289.091888 239.0 315.103485 78.0 331.099091 211.0 373.123596 114.0 439.231293 96.0 529.261108 211.0 543.275391 117.0 657.314514 110.0 675.309326 76.0 699.322815 160.0 717.333008 103.0 759.355225 144.0 1025.47168 93.0 1114.466675 83.0 1181.462402 99.0 1199.504761 132.0 1223.504883 93.0 1224.483276 90.0 1241.496216 136.0 1259.513062 116.0 1265.514404 130.0 1283.509521 188.0 1301.526978 90.0 1325.482666 113.0 1325.543213 201.0 1343.526001 162.0 1343.582153 111.0 1385.546631 464.0 1386.528931 209.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353991 PEPMASS=233.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 45.1476 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353991 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353991 SCANS=32452 59.012798 25.0 74.470901 15.0 79.956398 38.0 85.929001 38.0 99.924896 145.0 100.932503 23.0 100.9524 29.0 101.923897 145.0 104.947403 16.0 115.9198 130.0 116.920097 20.0 116.927696 78.0 119.085701 73.0 121.950302 30.0 129.070007 29.0 132.866898 22.0 134.8647 21.0 136.9319 16.0 141.935394 19.0 143.951401 35.0 144.922897 32.0 144.942703 65.0 145.064896 51.0 147.080597 85.0 153.0914 40.0 155.1073 32.0 157.930496 32.0 161.096603 48.0 163.075897 35.0 164.926498 47.0 171.080994 90.0 175.941101 56.0 181.897202 85.0 183.893707 17.0 186.873001 16.0 186.933701 34.0 187.941406 118.0 188.941895 18.0 189.056 18.0 189.091797 999.0 190.0952 128.0 191.070801 15.0 191.106903 16.0 231.124405 61.0 231.136307 16.0 232.127701 17.0 233.081894 597.0 233.095306 24.0 233.117599 58.0 233.1548 267.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353992 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 136.0194 Da; putative annotation: N/A; putative formula: C4H8O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Urine_Rat_Ea:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353992 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353992 SCANS=32453 59.013302 66.0 63.539001 40.0 71.013199 117.0 87.008598 63.0 91.632896 43.0 92.2929 45.0 96.959999 999.0 97.029404 104.0 106.042603 356.0 113.023697 118.0 116.017601 89.0 124.007004 77.0 135.045807 176.0 136.418304 43.0 139.001297 222.0 153.017303 51.0 161.060806 63.0 178.017502 57.0 187.108994 62.0 201.053894 66.0 230.0448 70.0 305.064087 934.0 306.067108 71.0 340.865692 51.0 349.054199 234.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353993 PEPMASS=1133.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 954.5171 Da; putative annotation: N/A; putative formula: C54H82O8S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:A2_GA2_01_8401:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353993 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353993 SCANS=32454 83.013702 105.0 85.0233 79.0 88.8993 30.0 89.023903 172.0 99.009598 103.0 101.026001 286.0 102.024101 49.0 106.9925 75.0 113.023102 601.0 119.035103 85.0 123.0457 69.0 131.032806 398.0 142.008102 66.0 143.037003 105.0 144.063904 62.0 145.958801 49.0 146.936996 56.0 147.941406 88.0 149.042297 175.0 161.045502 192.0 174.9561 91.0 180.055603 76.0 180.994797 70.0 233.070404 81.0 244.107101 38.0 277.078613 40.0 283.156799 73.0 378.163208 53.0 458.853699 91.0 625.33783 33.0 661.390686 37.0 663.378113 39.0 793.445312 183.0 794.46167 91.0 795.444214 48.0 823.445923 70.0 824.442383 70.0 851.446594 61.0 930.763916 99.0 955.489929 898.0 956.477417 282.0 957.500671 67.0 1030.339844 42.0 1086.40564 45.0 1087.527954 999.0 1087.620361 123.0 1088.518433 408.0 1089.458008 33.0 1089.508545 31.0 1089.566528 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353994 PEPMASS=509.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 298.1209 Da; putative annotation: N/A; putative formula: C10H24N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353994 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353994 SCANS=32455 57.0336 265.0 59.012901 523.0 71.012901 245.0 72.992203 492.0 73.028503 999.0 75.007896 255.0 81.033699 150.0 83.012604 187.0 85.028503 271.0 87.007896 304.0 87.044098 245.0 95.049103 146.0 97.028503 412.0 99.008003 191.0 99.044197 431.0 101.023399 243.0 107.0494 224.0 109.0289 193.0 109.064697 156.0 111.044197 261.0 113.024002 206.0 115.039398 162.0 116.927803 213.0 123.044502 193.0 123.081001 255.0 125.023102 165.0 125.060204 213.0 127.038902 178.0 135.080002 167.0 137.060196 323.0 139.039505 245.0 147.080795 207.0 151.075897 220.0 153.055603 181.0 165.055298 180.0 165.091705 147.0 167.070801 162.0 175.075897 167.0 179.071304 173.0 191.107101 186.0 213.091705 172.0 217.086395 177.0 225.955307 199.0 267.139587 156.0 271.133911 202.0 297.115387 150.0 299.129486 143.0 327.159302 149.0 463.196106 323.0 509.193787 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353995 PEPMASS=459.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 298.2514 Da; putative annotation: N/A; putative formula: C18H34O3)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083835:31:scan:4008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353995 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353995 SCANS=32456 71.014099 239.0 72.9935 36.0 73.029602 15.0 83.014503 25.0 85.030098 58.0 87.0093 16.0 89.025101 188.0 95.014603 26.0 101.025497 227.0 113.025902 102.0 119.035896 64.0 183.137695 20.0 279.233307 187.0 297.243896 100.0 441.2883 16.0 459.296997 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353996 PEPMASS=222.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 29.0268 Da; putative annotation: N/A; putative formula: CH3N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P7_D9:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353996 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353996 SCANS=32457 59.013302 751.0 67.8535 176.0 71.013496 568.0 89.023903 999.0 95.009102 189.0 101.0243 375.0 101.998802 191.0 102.004799 312.0 103.9804 227.0 129.041702 165.0 143.963898 538.0 153.902298 191.0 175.033401 190.0 202.093903 451.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353997 PEPMASS=367.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adrenochrome (delta mass: 189.053 Da; putative annotation: N/A; putative formula: C9H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094679:HZ-NEG:scan:7821 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353997 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353997 SCANS=32458 61.987 28.0 91.054199 21.0 92.049301 34.0 92.135803 22.0 93.033302 24.0 96.9589 208.0 107.048798 20.0 112.984596 12.0 119.049202 94.0 135.044098 132.0 136.931396 28.0 163.0392 878.0 164.042404 97.0 164.926697 36.0 170.883499 30.0 174.955795 23.0 180.911804 18.0 180.965393 18.0 194.926697 13.0 196.943405 18.0 205.050201 999.0 206.053604 126.0 210.904007 13.0 212.894104 11.0 212.937393 17.0 226.876907 11.0 230.8992 32.0 232.923096 16.0 236.905594 20.0 240.932404 28.0 244.038406 17.0 244.851593 18.0 249.105896 12.0 252.876801 19.0 254.872604 36.0 254.908096 14.0 256.871185 14.0 264.901398 22.0 270.890106 14.0 272.845093 12.0 288.884186 45.0 298.882812 41.0 300.84201 18.0 302.121094 17.0 304.057098 60.0 307.082794 16.0 316.87439 32.0 318.87149 17.0 350.829193 28.0 367.102692 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353998 PEPMASS=245.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_2:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353998 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353998 SCANS=32459 57.033699 75.0 59.012798 287.0 69.033401 80.0 71.012901 108.0 72.992302 154.0 73.028603 190.0 75.007896 165.0 83.013603 83.0 83.0494 175.0 84.098099 58.0 85.028603 112.0 87.007797 177.0 87.043999 80.0 95.049599 108.0 97.028503 122.0 97.064796 92.0 99.044098 188.0 101.023102 79.0 101.059898 85.0 107.0495 76.0 109.064903 125.0 111.044403 121.0 113.023697 59.0 113.060097 79.0 115.039299 100.0 121.065002 104.0 123.080597 75.0 125.023499 69.0 125.060097 148.0 127.039398 87.0 127.075798 61.0 135.080399 73.0 139.039795 78.0 139.075897 182.0 139.230804 59.0 151.0755 86.0 153.054794 72.0 153.091599 104.0 165.055298 76.0 165.091904 87.0 183.065903 151.0 190.987793 85.0 201.075806 98.0 220.327896 216.0 220.354004 120.0 227.055405 155.0 227.092407 292.0 245.039001 75.0 245.065796 323.0 245.103195 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017353999 PEPMASS=383.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 146.0001 Da; putative annotation: N/A; putative formula: C8H2O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T1_Final:scan:7901 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017353999 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017353999 SCANS=32460 55.018101 84.0 59.0131 71.0 71.013496 67.0 75.008202 92.0 83.013496 319.0 85.029297 223.0 88.987801 77.0 101.0243 121.0 111.008698 999.0 114.593498 64.0 119.0504 68.0 124.016998 83.0 125.024101 72.0 141.019501 84.0 143.034897 202.0 153.544907 69.0 162.031693 131.0 163.039902 196.0 183.030502 66.0 191.035004 72.0 197.899094 70.0 203.035202 111.0 204.006607 107.0 205.014297 493.0 205.035004 574.0 206.235703 62.0 208.844101 79.0 214.998901 84.0 217.985107 72.0 219.029404 92.0 232.001999 86.0 233.009201 232.0 237.061996 104.0 242.992706 80.0 247.024994 125.0 248.031906 102.0 258.988403 198.0 264.027405 156.0 265.0354 171.0 275.019287 821.0 276.023499 186.0 291.015198 86.0 295.082092 96.0 297.98761 76.0 307.045197 127.0 319.009308 384.0 339.071808 217.0 351.035492 476.0 352.039398 143.0 383.060791 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354000 PEPMASS=331.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 72.0929 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Nov_m22:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354000 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354000 SCANS=32461 58.024799 21.0 59.008701 18.0 60.9879 23.0 61.983002 17.0 69.6689 28.0 71.008598 37.0 73.035797 20.0 74.019798 41.0 78.954903 471.0 79.953102 56.0 80.961403 55.0 87.005898 21.0 87.053596 24.0 88.037697 154.0 88.985298 102.0 89.021698 999.0 90.025398 33.0 96.959396 78.0 96.968803 281.0 98.060097 19.0 110.984398 91.0 113.034897 21.0 114.055702 14.0 115.0028 31.0 124.006699 148.0 124.039497 26.0 128.034607 85.0 129.102203 18.0 130.0867 89.0 134.046494 25.0 152.995102 132.0 164.057602 51.0 167.019897 30.0 167.045898 31.0 171.0056 26.0 180.066498 21.0 185.021698 21.0 186.124207 33.0 214.155807 25.0 232.902298 23.0 241.011703 62.0 256.093597 61.0 259.022797 33.0 273.037994 79.0 296.100403 30.0 329.184296 20.0 330.128387 15.0 330.169006 33.0 331.094299 33.0 331.162811 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354001 PEPMASS=341.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 82.0623 Da; putative annotation: N/A; putative formula: C3H6N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_B_Sept_m3:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354001 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354001 SCANS=32462 59.008598 34.0 70.024399 28.0 71.0084 22.0 71.0448 104.0 72.987801 24.0 74.019501 22.0 78.954803 739.0 79.953003 191.0 80.961304 90.0 82.025803 29.0 85.026001 41.0 87.005699 26.0 87.053398 40.0 88.037697 148.0 89.021202 26.0 95.932999 206.0 96.941399 78.0 96.959297 133.0 96.968697 523.0 98.023903 29.0 99.044403 32.0 106.979698 24.0 109.028503 96.0 110.9842 92.0 112.984596 23.0 113.034798 36.0 114.055099 151.0 116.070999 22.0 124.0065 964.0 128.033997 25.0 129.065704 47.0 134.046097 100.0 135.0298 132.0 141.103104 24.0 144.045105 27.0 146.081299 193.0 151.025696 26.0 183.867996 27.0 188.986694 33.0 211.021103 36.0 225.089203 24.0 227.103104 22.0 243.965805 101.0 244.129303 45.0 259.022308 79.0 267.072693 39.0 273.037903 132.0 321.886292 23.0 341.084686 999.0 341.182404 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354002 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 64.0316 Da; putative annotation: N/A; putative formula: C5H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P9_F8:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354002 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354002 SCANS=32463 51.853699 86.0 57.033901 400.0 59.013199 755.0 59.181198 101.0 69.034103 126.0 71.013298 388.0 73.028999 256.0 75.0084 119.0 81.033997 138.0 82.389297 143.0 83.049698 126.0 85.029297 529.0 87.008698 128.0 87.044998 529.0 94.549004 112.0 97.029602 207.0 97.065903 181.0 99.045197 368.0 101.060997 176.0 109.065804 177.0 110.483902 120.0 111.045303 201.0 117.0196 128.0 122.935303 102.0 123.081398 114.0 125.061302 503.0 136.360901 137.0 137.096802 139.0 139.076797 137.0 140.279694 112.0 141.0923 178.0 151.076294 591.0 151.112701 648.0 157.086197 139.0 169.123505 999.0 173.082901 197.0 174.473007 131.0 191.287704 124.0 195.1035 135.0 213.113297 456.0 213.151794 168.0 239.093704 348.0 257.105011 516.0 257.140015 888.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354003 PEPMASS=858.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.1769 Da; putative annotation: N/A; putative formula: C25H41N5O10P2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SPC-WM_n:scan:6531 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354003 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354003 SCANS=32464 81.032997 54.0 85.028702 53.0 89.023697 999.0 95.012299 63.0 97.237801 62.0 101.023598 726.0 113.023598 348.0 119.033997 155.0 143.0345 54.0 179.0569 59.0 210.671204 48.0 271.332611 53.0 280.263702 106.0 305.026398 113.0 323.334015 63.0 369.337494 90.0 394.370697 114.0 632.59967 459.0 650.609985 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354004 PEPMASS=232.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SYNEPHRINE (delta mass: 66.8352 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354004 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354004 SCANS=32465 24.409599 19.0 61.991001 33.0 76.969101 73.0 85.004204 69.0 98.937103 102.0 108.047501 62.0 118.041901 80.0 124.009003 73.0 130.111893 26.0 134.592194 47.0 135.220505 20.0 135.347305 20.0 136.934204 82.0 152.030396 53.0 154.945496 62.0 156.942703 53.0 157.050293 53.0 160.076706 56.0 166.0952 76.0 175.027893 73.0 179.048492 70.0 188.020996 52.0 189.468506 21.0 190.088501 69.0 190.523193 21.0 191.053802 19.0 196.903107 480.0 197.307297 40.0 199.918503 26.0 205.0634 39.0 214.019196 64.0 214.914307 999.0 215.2547 19.0 215.397293 21.0 215.4832 29.0 215.498505 33.0 215.581802 20.0 215.627808 30.0 215.914307 218.0 216.330994 33.0 216.4375 26.0 216.716507 34.0 216.978394 19.0 217.7789 37.0 231.176102 103.0 231.350998 29.0 232.168793 70.0 232.189407 21.0 232.924103 320.0 233.155197 443.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354005 PEPMASS=880.697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 701.6412 Da; putative annotation: N/A; putative formula: C40H79N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095868:Thackray025_MX746019_negLIPIDS_38-038:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354005 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354005 SCANS=32466 59.013401 82.0 71.013199 32.0 89.024498 210.0 101.024902 94.0 101.029503 23.0 113.023697 55.0 119.035202 126.0 143.033493 29.0 161.045502 45.0 179.056198 66.0 383.350586 24.0 410.358612 23.0 410.367615 30.0 411.366211 27.0 438.338409 23.0 438.367706 24.0 438.394287 142.0 438.404785 64.0 439.388214 23.0 439.397308 35.0 439.404114 30.0 664.625305 25.0 665.630005 27.0 682.635376 36.0 844.562378 32.0 844.576782 33.0 844.589172 35.0 844.612427 54.0 844.688599 996.0 844.721497 138.0 844.740112 77.0 844.752686 63.0 845.554626 30.0 845.624023 31.0 845.636475 25.0 845.648315 31.0 845.690491 596.0 845.735718 53.0 845.757019 38.0 846.667297 26.0 846.69397 154.0 846.711914 70.0 847.689087 43.0 847.703125 35.0 880.546387 25.0 880.577515 35.0 880.606323 64.0 880.626526 69.0 880.66449 999.0 880.727417 70.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354006 PEPMASS=824.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.574 Da; putative annotation: N/A; putative formula: C40H77N3O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:6511 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354006 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354006 SCANS=32467 83.012802 43.0 85.028397 44.0 87.007698 55.0 88.0392 23.0 89.023399 999.0 91.412804 21.0 95.012497 65.0 101.023399 787.0 113.015198 34.0 113.023399 387.0 119.033897 235.0 127.871101 22.0 131.033798 44.0 143.033005 50.0 149.044296 22.0 161.044205 28.0 168.042603 23.0 179.055801 29.0 239.237595 74.0 255.839005 19.0 278.248413 71.0 280.264191 191.0 294.686707 24.0 305.023407 47.0 305.063507 42.0 308.25769 38.0 335.332611 160.0 337.346985 32.0 363.327698 34.0 365.340393 34.0 381.336304 64.0 406.368591 138.0 614.584778 23.0 631.987305 25.0 644.597412 324.0 662.604675 73.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354007 PEPMASS=377.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""GLUCONO-1,5-LACTONE"" (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_023:scan:3763 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354007 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354007 SCANS=32468 57.034302 999.0 59.0135 920.0 71.050003 315.0 72.993301 318.0 73.029198 408.0 83.049797 267.0 85.029198 257.0 87.008301 266.0 87.044296 193.0 95.050003 190.0 97.0289 210.0 97.0653 203.0 99.045403 320.0 109.065498 237.0 111.044502 254.0 111.0812 208.0 113.023697 187.0 121.065201 211.0 123.081001 314.0 135.080994 296.0 137.062897 160.0 137.096207 201.0 139.076294 196.0 151.077698 151.0 151.112396 145.0 173.094604 182.0 201.125397 155.0 203.147003 221.0 215.143204 193.0 217.161194 151.0 227.180695 178.0 229.161301 225.0 243.175598 166.0 245.193802 300.0 271.173004 390.0 289.182709 446.0 315.190002 171.0 333.18161 419.0 377.18869 579.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354008 PEPMASS=457.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Acetyl-D-lactosamine (delta mass: 75.1099 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087074:ACR-12b-B-CC:scan:6476 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354008 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354008 SCANS=32469 52.931499 19.0 59.0093 49.0 59.012299 999.0 63.695 22.0 71.0121 110.0 73.027901 36.0 76.610703 21.0 79.158401 22.0 83.012299 25.0 89.023003 30.0 92.108704 51.0 99.043602 37.0 101.023003 75.0 101.392601 23.0 109.500603 23.0 113.022903 30.0 119.033897 23.0 159.754501 25.0 161.046204 23.0 350.685211 23.0 455.125702 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354009 PEPMASS=196.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 27.8433 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:D-Gly_0_1_neg:scan:4042 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354009 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354009 SCANS=32470 71.2295 10.0 75.042099 10.0 87.248703 11.0 97.128304 11.0 99.107101 22.0 109.1744 21.0 110.106903 31.0 111.058701 26.0 123.102798 13.0 124.090103 14.0 125.0905 13.0 127.227203 13.0 128.971695 235.0 130.040207 41.0 135.115204 25.0 137.037201 24.0 138.053299 31.0 141.016998 11.0 151.286804 28.0 152.038696 35.0 153.021194 223.0 153.996902 273.0 155.016006 93.0 161.013199 33.0 166.816605 12.0 169.043701 57.0 178.0961 63.0 178.871201 999.0 180.978302 12.0 182.142395 143.0 197.177002 112.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354010 PEPMASS=359.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 168.0791 Da; putative annotation: N/A; putative formula: C9H12O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N1_neg_2:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354010 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354010 SCANS=32471 57.0336 274.0 59.012798 710.0 67.474403 180.0 71.012802 576.0 72.992203 463.0 73.028503 525.0 75.007698 296.0 75.673203 190.0 80.964203 483.0 81.033699 185.0 83.049301 418.0 85.028801 999.0 87.007797 564.0 87.044098 343.0 95.049301 296.0 97.028801 356.0 99.044296 641.0 101.023201 223.0 109.028503 334.0 109.064598 241.0 111.043999 414.0 113.023399 336.0 113.059799 336.0 115.039398 207.0 123.044403 498.0 125.059898 638.0 127.039001 357.0 135.044495 281.0 137.059998 371.0 139.039001 351.0 139.076004 381.0 141.055496 312.0 149.059494 191.0 151.075806 422.0 153.055099 276.0 163.038696 179.0 163.075806 289.0 165.055206 248.0 167.070602 186.0 177.092194 193.0 181.086304 259.0 189.054901 187.0 189.091293 197.0 207.100296 209.0 225.024506 370.0 306.627289 176.0 313.129211 746.0 313.166595 287.0 359.080414 753.0 359.127686 775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354011 PEPMASS=526.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 333.1949 Da; putative annotation: N/A; putative formula: C20H31NO-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC8_MSMS_600_1500:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354011 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354011 SCANS=32472 50.497501 11.0 55.0186 35.0 57.034302 99.0 59.013599 60.0 68.632698 14.0 70.416801 13.0 71.014 91.0 72.993202 76.0 75.004898 23.0 75.008904 523.0 83.014198 18.0 85.0299 357.0 87.009102 31.0 93.035202 91.0 94.030998 17.0 95.014099 30.0 99.009804 15.0 113.025497 61.0 133.017105 25.0 137.098007 18.0 150.057007 75.0 153.129593 16.0 194.0466 29.0 265.355713 15.0 331.082306 18.0 331.17691 999.0 332.179993 144.0 446.134003 16.0 465.015686 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354012 PEPMASS=272.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1H-Indole-3-propanoic acid (delta mass: 84.0583 Da; putative annotation: N/A; putative formula: C5H8O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094613:41_b2t3_double_KO:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354012 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354012 SCANS=32473 150.091507 17.0 170.060501 99.0 171.068405 182.0 172.076202 58.0 184.076096 32.0 213.116592 15.0 226.123596 16.0 228.139206 999.0 272.129608 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354013 PEPMASS=245.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:4948 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354013 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354013 SCANS=32474 59.012501 55.0 60.648102 26.0 70.025803 61.0 74.205101 23.0 96.7798 42.0 130.041107 324.0 131.048904 319.0 158.036194 493.0 159.044006 463.0 173.060196 49.0 200.047394 55.0 201.054901 816.0 245.020203 56.0 245.045395 999.0 245.083405 56.0 245.117401 41.0 245.139008 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354014 PEPMASS=274.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 97.0527 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P3_NEG:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354014 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354014 SCANS=32475 58.7953 55.0 59.0126 58.0 67.086304 44.0 69.033096 129.0 69.846802 53.0 70.910301 53.0 71.012497 66.0 71.023598 49.0 72.152199 50.0 74.023399 87.0 75.2808 54.0 84.044098 205.0 85.028 90.0 87.055099 58.0 88.0392 71.0 96.044296 101.0 97.028297 52.0 101.070503 58.0 128.034103 321.0 140.070404 377.0 146.897293 106.0 158.049301 154.0 158.091995 102.0 175.8871 68.0 184.060593 999.0 226.072296 64.0 244.093903 111.0 255.410599 70.0 274.063293 128.0 274.094391 712.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354015 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 134.0378 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:10039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354015 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354015 SCANS=32476 96.958298 13.0 132.020004 46.0 133.030899 70.0 134.036194 999.0 135.044693 346.0 146.080002 146.0 147.042404 49.0 149.059799 321.0 160.020599 68.0 161.023804 230.0 175.039703 160.0 176.030807 18.0 229.098099 20.0 231.082993 41.0 231.093704 20.0 247.104401 138.0 248.117004 127.0 261.115509 44.0 263.139313 87.0 273.088806 367.0 274.092804 445.0 275.109894 67.0 289.127106 114.0 423.163513 111.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354016 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 97.0524 Da; putative annotation: N/A; putative formula: C5H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_13-01:scan:127 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354016 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354016 SCANS=32477 59.013302 250.0 71.013397 189.0 72.992599 107.0 73.028999 88.0 78.958702 189.0 80.964798 77.0 83.013496 69.0 84.045097 77.0 85.029198 139.0 87.008499 708.0 88.987801 205.0 89.0242 235.0 94.029701 331.0 96.959999 128.0 96.969498 461.0 97.029404 87.0 99.044998 54.0 100.040298 119.0 101.0243 202.0 110.985298 151.0 113.024399 126.0 114.056099 84.0 115.0037 227.0 116.0718 78.0 117.019501 70.0 126.056 108.0 127.040199 65.0 128.035507 163.0 129.019394 78.0 132.030197 103.0 133.014297 716.0 135.031296 136.0 142.050995 110.0 143.035202 58.0 143.119095 63.0 144.066803 68.0 151.026199 999.0 154.061996 55.0 161.045303 98.0 169.017502 77.0 170.046005 84.0 172.0616 339.0 173.093506 83.0 186.040894 83.0 187.108902 496.0 188.056396 232.0 202.072205 220.0 203.104004 54.0 224.093002 180.0 322.11441 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354017 PEPMASS=226.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 64.961 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002517:Neg_Valencia_Ac1_2_TP4i:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354017 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354017 SCANS=32478 58.2383 63.0 61.9884 74.0 68.995598 935.0 74.762802 59.0 77.718697 59.0 79.738998 63.0 80.306198 72.0 92.995697 292.0 112.985298 999.0 118.648697 58.0 126.9048 133.0 132.151001 55.0 142.992203 333.0 162.025803 151.0 162.998993 235.0 163.033096 168.0 166.993607 105.0 181.941895 60.0 198.128494 63.0 206.9879 75.0 220.766098 101.0 226.799805 382.0 226.9944 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354018 PEPMASS=162.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 11.8988 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS307:Urine_90_Top10_NEG:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354018 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354018 SCANS=32479 56.994499 106.0 56.9949 183.0 56.9953 244.0 56.995701 195.0 56.996201 112.0 71.012497 136.0 71.0131 233.0 71.013603 300.0 71.014198 229.0 71.014801 132.0 73.028198 117.0 73.028801 189.0 73.029404 210.0 73.029999 143.0 75.008499 120.0 75.009102 111.0 87.008499 91.0 89.022598 106.0 89.023399 210.0 89.0242 315.0 89.025002 297.0 89.025803 184.0 101.023903 106.0 101.024902 106.0 119.032501 110.0 119.033699 198.0 119.035004 275.0 119.036201 234.0 119.037399 140.0 119.046997 99.0 119.048203 223.0 119.0494 355.0 119.050697 365.0 119.051903 239.0 119.053101 118.0 122.965797 88.0 122.967102 124.0 122.968399 105.0 133.049393 107.0 133.050903 142.0 133.052307 112.0 145.049698 94.0 145.051407 117.0 163.055695 158.0 163.057602 461.0 163.059601 788.0 163.0616 999.0 163.063599 755.0 163.065506 433.0 163.067505 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354019 PEPMASS=493.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 268.1466 Da; putative annotation: N/A; putative formula: C18H20O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ166_neg_1:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354019 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354019 SCANS=32480 57.0336 313.0 59.012699 448.0 71.013 264.0 71.049202 109.0 72.992203 235.0 73.028603 204.0 75.007896 329.0 78.918198 124.0 79.956497 121.0 80.915802 89.0 80.964302 118.0 83.049301 161.0 85.028603 307.0 87.008102 229.0 87.044403 155.0 95.0495 107.0 96.959198 255.0 97.028702 105.0 99.008102 97.0 99.044403 163.0 109.065201 95.0 111.008202 104.0 111.044403 129.0 111.080803 136.0 113.023399 264.0 116.927399 163.0 121.065201 155.0 123.080803 84.0 125.059998 180.0 126.904198 164.0 127.039803 100.0 133.065002 87.0 137.060501 109.0 137.096802 141.0 139.076202 118.0 151.075897 96.0 163.112305 93.0 165.091293 89.0 191.108704 79.0 225.2491 147.0 285.148193 79.0 325.217102 114.0 343.229797 167.0 361.242706 99.0 405.226898 220.0 431.206696 151.0 449.218994 393.0 475.200104 107.0 493.182007 523.0 493.241211 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354020 PEPMASS=206.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 15.9378 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095481:Ex_23_30_PJ53:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354020 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354020 SCANS=32481 48.000401 42.0 48.000801 49.0 48.001202 42.0 48.0732 43.0 48.073601 50.0 51.988098 53.0 51.988499 51.0 71.151001 53.0 71.151802 56.0 71.152496 43.0 91.416496 42.0 91.417503 55.0 91.418602 51.0 118.990196 114.0 118.991699 217.0 118.993301 306.0 118.994904 253.0 118.996399 148.0 118.998001 50.0 129.753601 43.0 129.755295 48.0 162.889008 44.0 162.891495 60.0 162.893997 58.0 162.973694 45.0 162.976196 202.0 162.978699 522.0 162.981201 867.0 162.983704 999.0 162.986206 700.0 162.988693 373.0 162.991196 114.0 178.646194 47.0 178.649094 43.0 189.924194 42.0 189.927399 51.0 189.930496 45.0 191.032104 50.0 191.035294 61.0 191.038406 54.0 200.445297 42.0 200.4487 50.0 200.452103 43.0 206.961502 65.0 206.964996 237.0 206.968597 450.0 206.972198 653.0 206.9758 580.0 206.979294 352.0 206.982895 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354021 PEPMASS=238.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 128.0473 Da; putative annotation: N/A; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA1_C18neg:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354021 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354021 SCANS=32482 81.107803 163.0 110.016502 180.0 115.0243 163.0 116.486 158.0 123.0075 318.0 123.044403 999.0 123.052101 150.0 125.060898 179.0 129.019608 167.0 140.891296 178.0 178.050201 642.0 179.057999 343.0 194.081207 778.0 238.072098 744.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354022 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 94.0417 Da; putative annotation: N/A; putative formula: C6H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P5_F9:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354022 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354022 SCANS=32483 57.033798 103.0 59.013199 629.0 63.8064 77.0 65.563103 84.0 69.034103 109.0 71.013298 321.0 73.028603 111.0 75.0084 219.0 80.980202 141.0 83.050003 159.0 85.029099 174.0 87.044701 117.0 94.005699 109.0 97.029297 173.0 97.065804 129.0 97.520699 88.0 99.045403 108.0 111.045097 115.0 115.040298 128.0 116.976303 131.0 125.061203 143.0 127.001297 150.0 151.112503 181.0 153.092407 155.0 166.059006 179.0 195.103607 284.0 197.082596 139.0 213.113007 192.0 239.092804 172.0 257.103088 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354023 PEPMASS=483.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 246.1258 Da; putative annotation: N/A; putative formula: C15H18O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354023 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354023 SCANS=32484 52.937698 158.0 59.012798 701.0 66.312698 176.0 69.033501 243.0 71.012703 361.0 72.992104 562.0 73.028397 999.0 75.007797 365.0 83.012802 290.0 85.028503 268.0 87.007698 497.0 87.044098 273.0 95.0494 203.0 97.028702 347.0 99.008202 217.0 99.043999 313.0 101.023201 209.0 107.0495 181.0 109.028397 244.0 111.043999 264.0 113.023598 253.0 115.038803 254.0 121.065598 201.0 123.044197 321.0 124.202797 153.0 133.064697 226.0 135.043304 212.0 135.080505 207.0 139.040207 186.0 139.075104 207.0 151.076202 265.0 153.055099 322.0 161.0961 220.0 163.075607 170.0 165.054199 179.0 165.093002 162.0 179.071503 189.0 189.091003 283.0 193.085907 167.0 201.090103 238.0 205.087097 196.0 215.072098 156.0 218.531601 988.0 218.558701 787.0 245.120499 172.0 261.1138 177.0 263.622986 164.0 303.136688 182.0 451.164703 191.0 483.187408 480.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354024 PEPMASS=853.657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.6118 Da; putative annotation: N/A; putative formula: C48H76N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:754_SFG-WM_n:scan:6934 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354024 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354024 SCANS=32485 83.012802 38.0 85.028397 37.0 87.007698 40.0 88.038803 35.0 88.757103 31.0 89.023499 999.0 89.0299 41.0 89.679398 29.0 90.026802 58.0 95.012703 64.0 101.016197 56.0 101.023399 815.0 101.031097 39.0 102.026497 78.0 112.516296 24.0 113.023399 403.0 114.027298 40.0 119.033798 225.0 131.033905 50.0 141.992798 28.0 143.0336 64.0 238.469498 31.0 239.238693 68.0 280.263489 162.0 281.267212 71.0 305.016693 31.0 305.051392 76.0 308.2612 44.0 334.390411 33.0 363.362091 114.0 364.365997 111.0 410.374298 54.0 434.403107 44.0 435.40329 81.0 476.597809 30.0 581.592285 30.0 643.619324 33.0 672.629272 62.0 673.63208 407.0 691.639709 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354025 PEPMASS=516.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucuronic acid (delta mass: 323.0625 Da; putative annotation: N/A; putative formula: C11H13N7OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088324:Neg_LC51:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354025 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354025 SCANS=32486 57.033001 24.0 57.345699 28.0 57.408001 16.0 59.012001 28.0 71.0121 49.0 72.991302 45.0 73.027702 26.0 73.094498 20.0 75.007202 279.0 85.027802 302.0 87.007401 25.0 89.022697 20.0 91.238701 20.0 91.906097 120.0 91.9114 21.0 92.926399 144.0 94.923599 48.0 98.731499 20.0 99.0075 24.0 101.022797 29.0 103.002197 47.0 111.987503 23.0 113.023201 231.0 123.115997 22.0 144.867203 23.0 156.9599 24.0 193.035294 103.0 212.009399 27.0 216.547195 22.0 266.804688 52.0 282.035492 24.0 310.057404 86.0 340.067413 28.0 516.021729 28.0 516.099121 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354026 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 212.157 Da; putative annotation: N/A; putative formula: C16H20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_066:scan:3697 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354026 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354026 SCANS=32487 52.094501 135.0 57.0341 516.0 59.0135 999.0 69.0345 134.0 71.0495 254.0 72.992798 366.0 73.029099 322.0 83.012497 140.0 83.050201 230.0 85.028801 215.0 87.008003 333.0 87.044403 217.0 95.049599 170.0 96.959 222.0 97.028702 181.0 97.064903 174.0 99.009201 170.0 99.044998 450.0 109.066002 188.0 111.045601 287.0 113.0252 147.0 117.932899 154.0 123.081703 274.0 125.060501 216.0 137.0979 241.0 139.076797 172.0 151.113007 170.0 178.292999 140.0 187.112701 158.0 225.893799 155.0 229.160706 171.0 255.1772 195.0 273.183502 223.0 299.209686 301.0 317.211212 198.0 361.199188 331.0 405.186615 345.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354027 PEPMASS=329.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucose (delta mass: 150.1769 Da; putative annotation: N/A; putative formula: C12H22O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354027 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354027 SCANS=32488 59.013199 999.0 71.013298 28.0 85.029099 13.0 101.024597 24.0 113.024399 15.0 161.045502 60.0 269.103088 125.0 329.100586 11.0 329.233093 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354028 PEPMASS=315.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 171.1473 Da; putative annotation: N/A; putative formula: C7H17N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354028 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354028 SCANS=32489 55.0182 30.0 66.034401 15.0 67.029602 15.0 70.029198 24.0 71.013298 12.0 78.958702 43.0 82.029404 59.0 85.040398 30.0 92.041901 13.0 96.969498 34.0 101.058098 17.0 102.053299 17.0 103.917397 33.0 109.032402 39.0 114.044403 16.0 116.038803 36.0 116.0597 999.0 117.042198 12.0 117.063301 36.0 126.040901 54.0 127.036003 170.0 127.044899 11.0 128.039505 19.0 130.072998 42.0 140.057404 12.0 140.093704 12.0 141.052399 111.0 142.055695 20.0 153.053696 13.0 154.074097 11.0 166.075394 13.0 168.091599 23.0 183.104706 33.0 185.047104 75.0 186.049301 14.0 203.0737 12.0 239.172302 20.0 270.123901 22.0 271.062195 13.0 271.127411 13.0 272.072113 17.0 314.115295 13.0 315.193787 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354029 PEPMASS=407.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E8_NEG:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354029 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354029 SCANS=32490 55.017601 52.0 58.0047 62.0 59.009602 12.0 59.012501 336.0 68.996696 10.0 70.071503 36.0 71.012497 136.0 73.028099 46.0 83.012497 64.0 85.999496 37.0 89.023003 38.0 97.027901 11.0 99.0075 130.0 101.023102 92.0 107.084503 15.0 111.007202 15.0 113.0233 13.0 115.038498 44.0 119.033401 42.0 125.022598 11.0 125.095299 32.0 139.065994 10.0 139.075302 134.0 151.074997 382.0 151.087402 15.0 169.010895 10.0 169.085693 26.0 183.064804 68.0 184.356796 10.0 195.064896 29.0 213.076401 122.0 345.155792 118.0 363.165588 20.0 377.144409 172.0 389.144806 242.0 407.155487 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354030 PEPMASS=344.928 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Chloralose (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087190:201904_SW_2026_neg:scan:5504 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354030 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354030 SCANS=32491 57.0341 78.0 59.013302 230.0 63.962002 61.0 71.013496 241.0 73.029297 102.0 74.526199 51.0 79.957199 63.0 85.029198 72.0 87.008499 71.0 96.959999 138.0 99.008904 100.0 101.0243 289.0 113.024399 209.0 118.903999 100.0 159.029404 64.0 161.045502 806.0 166.7677 53.0 170.354202 52.0 183.269196 52.0 187.113007 71.0 189.040695 94.0 208.4953 107.0 209.079193 99.0 215.107895 62.0 231.139099 66.0 233.117996 129.0 239.143799 76.0 250.145203 55.0 255.139099 59.0 257.118011 118.0 257.154694 416.0 273.149109 93.0 277.066711 69.0 277.10611 82.0 277.145111 76.0 280.983002 233.0 283.133789 183.0 283.170197 214.0 301.108185 147.0 301.144196 667.0 301.180298 397.0 301.542297 147.0 306.95459 113.0 308.951996 206.0 327.160095 100.0 344.929413 84.0 345.101105 354.0 345.134613 999.0 345.170685 899.0 345.191803 104.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354031 PEPMASS=1415.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Laminaritetraose (delta mass: 750.3429 Da; putative annotation: N/A; putative formula: C47H50N4OS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:C2_GC2_01_3029:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354031 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354031 SCANS=32492 87.008499 329.0 89.0242 399.0 99.008904 191.0 101.025803 224.0 113.023804 999.0 115.038399 153.0 119.0345 169.0 124.015198 261.0 125.022903 243.0 127.039803 453.0 143.035095 282.0 145.046402 196.0 149.045303 140.0 161.041595 230.0 163.061203 500.0 205.069595 332.0 247.083694 247.0 446.500305 190.0 495.250488 136.0 531.268677 210.0 543.28009 177.0 749.340576 156.0 803.37262 137.0 821.374573 185.0 839.393921 161.0 905.429016 148.0 977.416809 146.0 1033.453369 132.0 1055.451172 177.0 1081.478516 132.0 1097.478149 153.0 1105.486572 235.0 1165.490479 441.0 1166.511719 161.0 1183.490723 196.0 1207.496826 154.0 1225.522461 385.0 1243.502319 149.0 1267.521118 326.0 1268.512085 175.0 1285.524658 183.0 1309.522705 178.0 1310.537109 181.0 1311.560791 135.0 1327.54834 507.0 1328.555664 224.0 1369.569092 647.0 1370.492798 138.0 1370.55603 304.0 1371.587402 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354032 PEPMASS=232.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 41.0341 Da; putative annotation: N/A; putative formula: CH3N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:E44_NEG:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354032 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354032 SCANS=32493 57.033298 70.0 58.036598 73.0 59.012402 188.0 61.693802 84.0 70.3619 164.0 82.375 74.0 88.4039 86.0 103.919502 76.0 122.003998 82.0 126.062698 335.0 143.070404 96.0 144.073196 264.0 159.835297 86.0 170.052597 187.0 180.957108 72.0 188.064102 196.0 207.2957 79.0 214.043106 146.0 214.912994 140.0 232.054199 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354033 PEPMASS=252.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 65.9477 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003129:Mliver_lipid_neg_13:scan:32315 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354033 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354033 SCANS=32494 169.044403 71.0 206.990601 607.0 209.002701 999.0 209.869705 285.0 225.001602 592.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354034 PEPMASS=537.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 312.1375 Da; putative annotation: N/A; putative formula: C20H16N4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354034 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354034 SCANS=32495 57.033501 260.0 59.012798 483.0 71.012703 266.0 72.992203 390.0 73.028503 684.0 75.007698 344.0 81.033501 150.0 83.012802 125.0 85.028503 262.0 87.007599 413.0 87.0438 143.0 89.023201 119.0 95.048897 131.0 97.028397 369.0 99.007797 232.0 99.043999 217.0 101.023102 215.0 107.049004 152.0 109.028297 215.0 111.008102 175.0 111.044296 219.0 112.985001 108.0 113.023697 177.0 116.927299 262.0 123.043999 248.0 123.0811 152.0 125.059898 274.0 127.039299 180.0 135.044006 125.0 135.080795 157.0 137.060196 279.0 149.060303 163.0 153.055298 196.0 160.841202 156.0 163.075607 145.0 165.054596 178.0 167.070908 188.0 179.071304 143.0 217.085999 166.0 218.714005 999.0 231.063599 143.0 243.101303 149.0 245.119293 117.0 289.107788 129.0 295.170898 125.0 303.150696 178.0 311.127686 128.0 491.223297 184.0 505.187805 108.0 537.20343 423.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354035 PEPMASS=765.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 262.0707 Da; putative annotation: N/A; putative formula: C12H14N4O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON7_neg-milk:scan:5100 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354035 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354035 SCANS=32496 73.0252 43.0 83.014198 43.0 87.006104 43.0 89.027397 50.0 97.027 43.0 101.022301 100.0 116.941803 43.0 143.035904 100.0 149.046097 43.0 155.027695 100.0 161.043106 966.0 171.014404 50.0 179.057297 284.0 183.024399 100.0 195.027695 100.0 201.031799 50.0 215.048904 43.0 221.065002 43.0 224.355698 43.0 225.044495 100.0 243.049805 369.0 261.054901 150.0 263.075195 249.0 265.762695 43.0 273.054108 50.0 281.091797 100.0 285.061798 100.0 303.064606 999.0 323.084595 50.0 341.110413 785.0 345.077606 100.0 363.093201 567.0 401.138306 200.0 405.114105 50.0 423.118988 249.0 453.119293 50.0 465.131195 200.0 483.123901 100.0 507.148407 50.0 525.145813 249.0 528.070923 50.0 543.171997 200.0 567.167908 100.0 585.167786 685.0 605.179688 50.0 623.231384 50.0 627.184692 440.0 645.187927 299.0 683.232788 200.0 705.201294 396.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354036 PEPMASS=509.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 332.1263 Da; putative annotation: N/A; putative formula: C11H20N6O4S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354036 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354036 SCANS=32497 57.0336 137.0 59.012798 488.0 71.012802 179.0 72.992203 386.0 73.028603 550.0 75.008202 180.0 81.033699 154.0 85.028397 210.0 87.007698 383.0 87.044197 140.0 95.0494 161.0 97.028198 183.0 99.007698 148.0 101.023499 212.0 107.049202 141.0 111.007698 144.0 111.044098 225.0 113.023399 169.0 113.059799 159.0 115.039497 117.0 115.919899 136.0 116.927696 279.0 121.065399 134.0 123.044403 214.0 125.023399 219.0 125.059998 156.0 135.044907 116.0 137.059998 185.0 147.044495 123.0 149.059494 122.0 151.039902 117.0 151.076797 152.0 153.054306 114.0 159.081207 133.0 163.075104 162.0 167.071106 171.0 177.090607 114.0 179.069702 140.0 185.096802 112.0 189.090897 142.0 199.076401 137.0 220.141693 533.0 229.087708 136.0 263.092407 132.0 269.119202 137.0 271.098694 114.0 331.122009 113.0 465.183807 109.0 477.163605 140.0 509.169586 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354037 PEPMASS=521.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 326.1524 Da; putative annotation: N/A; putative formula: C12H28N2O4P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354037 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354037 SCANS=32498 57.033501 272.0 59.012901 398.0 71.012802 196.0 72.991997 541.0 73.028503 810.0 75.007599 224.0 81.033501 266.0 83.012802 184.0 85.028503 203.0 87.007896 330.0 95.049202 206.0 97.028603 369.0 99.008102 183.0 99.044098 175.0 101.023399 222.0 109.065201 177.0 111.007896 141.0 111.044403 279.0 113.023499 173.0 116.927696 177.0 121.064796 212.0 123.0439 245.0 123.079803 168.0 125.059601 129.0 127.040001 145.0 135.080597 147.0 137.059799 186.0 139.038895 195.0 139.075394 147.0 147.043793 140.0 149.060593 186.0 151.039307 158.0 175.076401 170.0 179.071198 149.0 189.092194 133.0 225.914001 140.0 225.936905 137.0 271.13559 138.0 283.134003 153.0 285.114197 136.0 297.113586 187.0 297.150299 127.0 313.144806 156.0 325.144714 156.0 327.122589 136.0 339.15979 135.0 369.130096 141.0 369.17569 129.0 489.174011 127.0 521.198181 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354038 PEPMASS=579.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 210.1422 Da; putative annotation: N/A; putative formula: C16H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_7:scan:3696 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354038 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354038 SCANS=32499 55.017899 133.0 57.0336 165.0 59.012901 160.0 71.012703 185.0 72.992104 243.0 73.028603 999.0 75.007698 134.0 78.958199 202.0 79.956497 493.0 80.964302 966.0 81.0336 110.0 83.049202 136.0 85.028397 158.0 87.007797 225.0 87.044197 203.0 94.979401 116.0 95.049004 217.0 97.028702 219.0 99.007797 241.0 99.044296 210.0 101.0233 215.0 111.007401 223.0 111.043999 148.0 113.0233 176.0 113.060097 115.0 115.919403 137.0 116.927399 196.0 121.064796 151.0 123.044296 220.0 125.023399 208.0 126.9039 192.0 137.059799 170.0 139.039001 165.0 149.059296 117.0 151.039703 114.0 153.054504 119.0 162.837799 139.0 163.075302 116.0 165.055695 133.0 175.074905 115.0 177.054001 110.0 179.069595 118.0 187.076599 125.0 218.360107 419.0 218.3871 564.0 227.142303 110.0 303.135193 122.0 303.168396 172.0 579.177917 268.0 579.267578 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354039 PEPMASS=295.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 104.0991 Da; putative annotation: N/A; putative formula: C9H12O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354039 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354039 SCANS=32500 55.0182 103.0 57.033401 371.0 59.012699 478.0 59.018902 139.0 71.013 151.0 71.0494 147.0 72.9925 113.0 73.028603 225.0 81.033401 98.0 83.0495 122.0 85.028 85.0 87.0075 125.0 95.049301 200.0 96.9589 234.0 97.027603 142.0 97.0653 145.0 99.043198 107.0 107.085999 92.0 109.063599 181.0 111.043297 112.0 113.059799 106.0 119.084999 84.0 121.064903 84.0 121.101196 91.0 123.079903 159.0 125.058601 132.0 133.100998 183.0 135.079895 207.0 137.095398 169.0 139.075302 95.0 145.7686 92.0 149.096893 169.0 151.1129 137.0 163.111801 314.0 165.0914 143.0 175.075806 84.0 175.110306 152.0 177.091705 159.0 177.124298 150.0 179.141006 94.0 189.127304 428.0 191.106705 85.0 191.143295 118.0 205.121796 103.0 207.100601 108.0 207.137299 999.0 233.1129 233.0 233.157898 117.0 251.126602 363.0 295.118011 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354040 PEPMASS=433.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 138.0741 Da; putative annotation: N/A; putative formula: C3H6N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000097039_n:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354040 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354040 SCANS=32501 53.740398 57.0 55.643299 66.0 59.012299 86.0 77.058701 81.0 77.206902 72.0 79.301697 67.0 82.033501 68.0 83.048897 140.0 85.073502 76.0 111.0802 140.0 125.096001 310.0 127.075302 389.0 141.090897 243.0 143.071198 73.0 155.106903 116.0 157.085403 82.0 157.292801 74.0 171.065903 114.0 173.0811 294.0 187.096603 519.0 189.076004 999.0 189.113403 143.0 201.113297 114.0 203.0923 257.0 212.0383 77.0 263.160614 84.0 277.131592 115.0 288.9888 129.0 360.552185 90.0 430.615295 97.0 433.205994 643.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354041 PEPMASS=1143.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 982.5524 Da; putative annotation: N/A; putative formula: C66H66N10O-1)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:N3_neg_2:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354041 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354041 SCANS=32502 80.690002 20.0 81.737198 17.0 83.0131 31.0 85.028603 164.0 89.023399 82.0 95.012802 33.0 99.007698 35.0 99.044296 92.0 101.023499 340.0 101.030502 31.0 101.059998 118.0 107.282501 41.0 113.023399 182.0 119.033997 40.0 121.811897 14.0 131.034103 149.0 143.033798 17.0 159.028397 17.0 161.045395 58.0 219.502594 66.0 219.529297 26.0 303.158112 15.0 327.279602 18.0 378.20929 18.0 391.575287 17.0 733.453125 18.0 803.493286 65.0 834.553528 18.0 865.506287 30.0 965.549011 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354042 PEPMASS=870.704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 691.6475 Da; putative annotation: N/A; putative formula: C44H85NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093317:20181012_AK_JS_503627_Wildermuth_final_QE139_C18-LIPID_USDAY47551_NEG_MS2_NA_Col0-clean_4_IR02_062:scan:3425 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354042 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354042 SCANS=32503 71.013397 99.0 72.992699 11.0 85.029198 16.0 89.0242 170.0 92.054199 52.0 96.743301 24.0 96.750397 38.0 101.024399 104.0 113.0243 58.0 119.035103 109.0 131.035202 18.0 143.035095 25.0 161.045502 21.0 179.056 60.0 365.378113 83.0 393.372192 11.0 411.382111 35.0 466.426697 209.0 690.643188 19.0 708.650024 37.0 870.703674 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354043 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 57.9269 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301352_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_2_Neg:scan:172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354043 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354043 SCANS=32504 57.033501 57.0 59.012798 363.0 69.033401 35.0 71.012802 336.0 72.991997 296.0 73.028397 221.0 75.002197 67.0 75.007599 210.0 83.012802 64.0 85.023102 35.0 85.028503 430.0 87.007698 232.0 89.0233 112.0 95.012497 28.0 99.007698 41.0 99.044197 28.0 101.023598 132.0 103.002701 259.0 113.023499 293.0 115.002998 37.0 117.018303 152.0 118.991997 479.0 119.059898 39.0 120.044701 37.0 121.075798 30.0 127.039398 51.0 129.018494 79.0 131.0336 62.0 134.059402 28.0 135.043594 42.0 135.055099 46.0 136.039398 36.0 145.049698 44.0 147.028107 35.0 159.028 28.0 162.982193 999.0 163.036804 36.0 163.050507 100.0 163.0737 36.0 163.086899 118.0 163.124496 37.0 164.034103 51.0 164.070999 73.0 189.039001 42.0 206.972702 245.0 207.030701 52.0 207.0504 505.0 207.070999 31.0 207.082596 39.0 207.113602 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354044 PEPMASS=261.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 83.0416 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST003130:Mblood_lipid_neg_P24:scan:30889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354044 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354044 SCANS=32505 100.042099 161.0 112.433502 67.0 112.836502 67.0 114.058502 999.0 114.3302 141.0 119.703102 67.0 155.082901 617.0 171.076401 577.0 186.788895 161.0 206.413895 67.0 217.079407 791.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354045 PEPMASS=897.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 554.2707 Da; putative annotation: N/A; putative formula: C17H38N12O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354045 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354045 SCANS=32506 123.009804 16.0 124.0186 19.0 135.046906 121.0 136.052704 16.0 138.032501 11.0 146.957397 15.0 149.023804 162.0 151.042404 15.0 164.047501 999.0 165.052505 56.0 179.071503 868.0 180.072403 41.0 183.010193 11.0 343.158813 58.0 370.997986 14.0 394.197906 11.0 484.956512 11.0 504.948486 10.0 542.941284 14.0 612.943787 15.0 897.431396 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354046 PEPMASS=483.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Psicose (delta mass: 304.2555 Da; putative annotation: N/A; putative formula: C24H32O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T17_Pre:scan:13198 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354046 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354046 SCANS=32507 58.364899 82.0 59.013199 317.0 67.972198 80.0 69.779099 81.0 71.013199 271.0 79.464897 88.0 85.853401 96.0 85.867599 90.0 89.024002 177.0 101.024101 218.0 113.0243 492.0 113.572701 100.0 125.024498 138.0 132.257202 105.0 143.644196 100.0 149.863998 108.0 161.0457 188.0 169.014206 441.0 187.097595 112.0 200.216599 114.0 212.862305 125.0 226.311005 99.0 233.155106 131.0 233.622101 100.0 272.026611 96.0 275.201813 263.0 277.21701 797.0 300.998688 312.0 313.577515 103.0 319.228485 185.0 483.310791 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354047 PEPMASS=345.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 163.0132 Da; putative annotation: N/A; putative formula: C5HN5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run467:scan:3258 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354047 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354047 SCANS=32508 50.320301 29.0 51.203701 34.0 53.020302 31.0 59.013199 204.0 63.041901 34.0 71.415604 37.0 89.0242 46.0 90.381798 38.0 121.029404 68.0 123.045097 999.0 147.045898 67.0 163.022903 41.0 164.071106 52.0 165.055496 113.0 165.0737 64.0 196.601898 37.0 280.981293 93.0 345.095886 714.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354048 PEPMASS=366.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 162.0578 Da; putative annotation: N/A; putative formula: C4H10N4OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.30.HWS3_neg:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354048 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354048 SCANS=32509 83.013397 27.0 108.021797 26.0 118.029503 64.0 131.038803 88.0 132.044296 104.0 152.011703 26.0 159.032196 444.0 160.040207 999.0 161.043701 188.0 167.033707 54.0 168.037704 41.0 204.028397 131.0 322.093994 593.0 323.098297 124.0 329.060089 23.0 329.087097 23.0 366.082214 426.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354049 PEPMASS=572.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of CELLOBIOSE (delta mass: 231.1557 Da; putative annotation: N/A; putative formula: C6H17N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095254:Prestation-Frendo-MS-8-Neg_01_5820:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354049 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354049 SCANS=32510 97.018303 67.0 97.029297 136.0 98.032303 73.0 99.008797 54.0 99.045799 471.0 100.047302 74.0 101.024399 999.0 102.0289 86.0 103.003502 164.0 105.0196 85.0 112.986198 128.0 113.024803 140.0 115.041298 55.0 119.035797 127.0 123.044601 59.0 125.0243 183.0 129.020096 55.0 131.033401 54.0 143.036102 235.0 161.046005 199.0 179.055893 213.0 193.035294 56.0 194.036407 49.0 221.070099 54.0 245.068405 56.0 249.650406 79.0 263.076996 105.0 264.078613 70.0 281.089111 50.0 305.089905 106.0 306.126312 57.0 341.109009 69.0 346.172607 213.0 369.086304 46.0 391.304688 75.0 393.282593 58.0 393.314697 124.0 409.317688 49.0 420.207611 973.0 420.709106 242.0 421.713715 69.0 437.305908 65.0 444.616699 59.0 455.317902 196.0 456.318298 61.0 470.732697 73.0 500.224304 132.0 501.229797 63.0 572.248413 231.0 572.749573 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354050 PEPMASS=198.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 49.0309 Da; putative annotation: N/A; putative formula: C4H3NO-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354050 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354050 SCANS=32511 56.014999 125.0 57.037498 32.0 59.014801 241.0 60.0182 32.0 66.034203 51.0 67.0177 68.0 68.0242 138.0 68.996002 87.0 82.030098 38.0 94.028999 365.0 94.065903 101.0 97.029999 41.0 108.041 109.0 108.049202 456.0 120.047798 412.0 122.062202 462.0 125.039497 234.0 126.038101 70.0 136.040207 195.0 138.029297 98.0 138.054703 491.0 150.056198 999.0 153.068207 103.0 154.068893 156.0 168.064499 325.0 198.0784 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354051 PEPMASS=593.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 252.1277 Da; putative annotation: N/A; putative formula: C14H21O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354051 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354051 SCANS=32512 49.531502 22.0 101.020203 49.0 113.023201 110.0 119.040298 32.0 121.064201 23.0 125.024399 132.0 126.027199 31.0 129.018402 28.0 143.034897 116.0 149.046997 31.0 153.093506 66.0 161.046799 132.0 165.098404 23.0 179.007706 22.0 179.054794 83.0 187.118393 29.0 188.111298 23.0 202.027496 52.0 203.042999 28.0 204.311401 23.0 205.036194 30.0 205.123199 999.0 206.128006 134.0 207.0112 41.0 209.037796 31.0 209.097595 42.0 213.054306 38.0 220.992996 26.0 221.066406 551.0 222.071106 78.0 223.066299 39.0 223.135605 37.0 225.994095 27.0 226.037292 38.0 226.106903 22.0 233.116501 31.0 245.067902 174.0 253.047699 29.0 254.024002 60.0 255.033997 69.0 263.0802 80.0 265.068207 23.0 271.080994 34.0 283.023499 32.0 295.128113 25.0 299.024414 57.0 300.017609 53.0 301.040894 36.0 323.094391 144.0 324.096497 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354052 PEPMASS=267.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 92.0624 Da; putative annotation: N/A; putative formula: C7H8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:201905_SW_2602_neg:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354052 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354052 SCANS=32513 57.034 92.0 59.013302 289.0 71.013496 79.0 72.992897 108.0 80.965103 105.0 83.050003 96.0 85.029404 96.0 99.045097 75.0 107.050201 117.0 109.029404 92.0 109.065804 134.0 111.045303 109.0 121.066002 142.0 123.044998 84.0 135.045105 981.0 135.081604 261.0 137.060898 132.0 137.097305 80.0 149.097107 71.0 151.039993 98.0 151.076401 177.0 153.055695 68.0 161.024902 84.0 161.060593 102.0 161.097107 302.0 163.076401 125.0 165.055801 105.0 165.092102 92.0 179.035004 787.0 179.070999 318.0 179.107803 746.0 181.087204 99.0 195.029495 74.0 195.102402 89.0 205.0504 80.0 205.087402 268.0 205.123596 162.0 223.025101 359.0 223.061707 213.0 223.097595 764.0 223.133698 162.0 249.076706 114.0 249.113297 103.0 266.998688 86.0 267.014587 317.0 267.052887 104.0 267.06839 84.0 267.087585 999.0 267.123291 579.0 267.137207 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354053 PEPMASS=809.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 440.3306 Da; putative annotation: N/A; putative formula: C30H40N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Nov_m23:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354053 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354053 SCANS=32514 57.029499 109.0 59.008801 262.0 67.013298 37.0 69.028801 83.0 70.242996 88.0 71.0084 322.0 72.988098 349.0 73.024498 178.0 75.004204 999.0 78.954903 340.0 79.953102 90.0 80.9618 33.0 83.010002 35.0 85.026199 737.0 87.006104 106.0 95.012398 150.0 96.959198 209.0 96.968597 36.0 97.028603 126.0 99.007896 118.0 111.007797 79.0 113.023598 484.0 116.982399 69.0 117.018303 277.0 129.018494 40.0 137.023499 32.0 152.994904 106.0 154.026703 40.0 161.008499 239.0 283.264191 99.0 296.616791 321.0 297.11969 155.0 297.617188 112.0 423.328796 38.0 439.321503 86.0 469.329407 42.0 471.350891 145.0 472.350006 30.0 501.322906 91.0 515.299988 77.0 647.379517 568.0 648.383118 239.0 649.390015 35.0 688.375977 32.0 689.391479 607.0 690.390015 215.0 763.390625 39.0 764.40387 30.0 765.484985 33.0 809.395691 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354054 PEPMASS=656.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Gentianose (delta mass: 153.0536 Da; putative annotation: N/A; putative formula: C6H7N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354054 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354054 SCANS=32515 59.0159 46.0 89.0243 36.0 101.022697 27.0 113.025497 46.0 119.035797 51.0 143.0327 26.0 145.095093 13.0 161.046005 83.0 179.056702 223.0 221.065506 304.0 323.098511 221.0 341.111206 101.0 383.119507 283.0 425.129486 73.0 434.631409 23.0 485.151611 24.0 485.170105 24.0 503.157288 86.0 515.168274 217.0 515.664429 105.0 545.114502 25.0 545.14563 38.0 545.1651 280.0 546.187927 38.0 566.19281 39.0 596.192017 999.0 596.681396 193.0 612.72229 14.0 620.726196 14.0 626.646423 27.0 647.211792 104.0 656.108398 84.0 656.187073 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354055 PEPMASS=342.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SORBOSE (delta mass: 163.0457 Da; putative annotation: N/A; putative formula: C9H9NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_06-02:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354055 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354055 SCANS=32516 58.995499 600.0 60.868801 117.0 62.492298 139.0 71.013397 178.0 74.024399 102.0 74.513298 104.0 74.9907 999.0 75.008598 123.0 75.656799 119.0 78.958801 171.0 79.784302 126.0 80.964996 115.0 85.596497 104.0 85.757401 112.0 87.7789 103.0 90.985802 474.0 92.9683 111.0 96.969498 591.0 114.056 145.0 129.056 144.0 130.087296 143.0 150.936005 133.0 156.595398 131.0 168.042999 174.0 179.056107 139.0 187.006393 297.0 206.082306 734.0 207.090805 590.0 209.069 144.0 220.098999 151.0 226.157196 135.0 227.140701 533.0 239.080902 174.0 273.220001 127.0 275.075012 128.0 298.113586 320.0 300.833099 137.0 315.969086 152.0 328.639893 140.0 333.409302 147.0 336.405792 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354056 PEPMASS=539.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 362.137 Da; putative annotation: N/A; putative formula: C22H23N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2008 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354056 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354056 SCANS=32517 57.033501 213.0 57.977501 165.0 59.012699 758.0 71.012901 366.0 72.992401 804.0 73.028397 863.0 75.007599 524.0 81.0336 357.0 85.028297 504.0 87.007599 741.0 95.049301 342.0 97.028397 352.0 99.0075 273.0 99.044098 356.0 101.0233 310.0 107.048897 315.0 109.028297 320.0 111.007896 298.0 111.044296 278.0 113.023598 200.0 113.059799 186.0 115.038696 175.0 115.919998 302.0 116.927696 754.0 123.0438 328.0 125.023598 203.0 125.059799 255.0 125.872704 247.0 127.039001 255.0 127.869301 273.0 137.059601 250.0 139.074905 171.0 149.060699 184.0 151.074905 259.0 153.055206 224.0 160.841293 352.0 163.0755 195.0 165.054794 190.0 175.076096 192.0 179.070801 240.0 189.090897 258.0 193.085602 220.0 194.373993 169.0 225.935501 278.0 225.957993 231.0 227.108597 183.0 273.115295 213.0 313.143311 167.0 361.133301 187.0 539.186829 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354057 PEPMASS=359.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 196.0369 Da; putative annotation: N/A; putative formula: C10H6F2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P10_A7:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354057 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354057 SCANS=32518 59.0131 682.0 71.013199 274.0 71.049698 148.0 73.028999 158.0 75.008003 92.0 81.033997 143.0 83.049599 197.0 85.028999 312.0 87.0448 216.0 89.023903 130.0 95.050003 131.0 97.029404 140.0 97.065399 142.0 99.008301 206.0 99.045097 242.0 101.024101 223.0 101.0606 114.0 109.029701 99.0 109.066002 132.0 111.044998 98.0 113.060898 194.0 115.040298 198.0 123.044998 215.0 125.060898 246.0 125.097 263.0 129.055801 100.0 139.076599 116.0 145.050507 132.0 145.087296 120.0 151.0401 100.0 153.056 177.0 153.093094 102.0 154.997894 95.0 155.107498 111.0 157.086594 98.0 159.102798 115.0 163.691696 98.0 173.082397 122.0 187.098007 424.0 197.045105 635.0 197.118103 119.0 209.118698 91.0 211.061203 138.0 217.1091 120.0 235.281403 109.0 239.056198 999.0 269.066406 99.0 321.358398 86.0 359.16861 151.0 359.209686 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354058 PEPMASS=485.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 292.1318 Da; putative annotation: N/A; putative formula: C9H20N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354058 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354058 SCANS=32519 57.0336 192.0 57.765099 155.0 59.012798 528.0 70.435699 206.0 71.012703 223.0 72.991997 740.0 73.028603 999.0 75.007698 443.0 81.033302 180.0 83.012901 267.0 83.049103 242.0 85.028603 431.0 87.007599 598.0 87.043999 300.0 89.0233 239.0 95.049301 353.0 97.028503 446.0 99.043701 315.0 101.023399 326.0 107.048798 245.0 109.028099 259.0 110.311203 173.0 111.044098 243.0 113.023697 290.0 115.038696 249.0 117.019501 191.0 123.043503 252.0 125.023697 258.0 125.060204 321.0 129.055298 198.0 139.039307 410.0 140.920395 210.0 149.059998 255.0 151.0383 289.0 153.054794 241.0 161.061096 214.0 167.071106 329.0 173.061493 248.0 200.768295 204.0 201.091003 208.0 205.0849 186.0 219.067093 222.0 223.058502 623.0 231.065002 296.0 291.12149 192.0 303.156586 232.0 347.151306 220.0 485.189514 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354059 PEPMASS=479.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Demethoxycurcumin (delta mass: 142.0272 Da; putative annotation: N/A; putative formula: C7H10O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354059 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354059 SCANS=32520 56.996799 15.0 57.5998 13.0 61.987701 50.0 71.013298 20.0 78.9589 26.0 79.9571 36.0 80.964798 94.0 92.042099 33.0 93.330002 14.0 97.819 13.0 99.455002 16.0 101.9963 14.0 103.917603 32.0 126.890198 16.0 143.395401 16.0 158.025497 35.0 159.032806 110.0 171.033401 41.0 238.125702 15.0 285.093414 93.0 298.063812 30.0 299.071289 68.0 312.078888 36.0 313.087585 108.0 315.067108 96.0 316.073792 365.0 317.079803 72.0 323.070496 47.0 327.068787 26.0 329.078491 26.0 341.081909 384.0 342.083893 29.0 345.077515 28.0 346.080902 22.0 349.205414 17.0 359.09259 999.0 360.096802 108.0 479.135712 72.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354060 PEPMASS=560.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactose 1-phosphate - 40.0 eV (delta mass: 301.2425 Da; putative annotation: N/A; putative formula: C17H35NOS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087885:PooledSample_exo_neg_II_MSMS:scan:6452 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354060 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354060 SCANS=32521 50.732399 21.0 62.251701 32.0 62.2537 17.0 78.958702 334.0 96.969498 64.0 124.069801 10.0 140.012405 349.0 140.065598 13.0 140.071198 12.0 259.023499 59.0 302.065796 92.0 304.01001 20.0 398.212006 237.0 440.223999 10.0 560.265625 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354061 PEPMASS=451.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 109.9779 Da; putative annotation: N/A; putative formula: H2N2O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_C18neg:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354061 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354061 SCANS=32522 59.0126 806.0 59.288399 91.0 67.306198 111.0 71.012497 563.0 72.9916 110.0 74.902702 110.0 75.007301 169.0 76.998901 91.0 77.1894 113.0 83.692596 116.0 85.028099 996.0 87.0075 277.0 95.012604 332.0 95.125298 116.0 99.007401 226.0 113.023201 999.0 117.018097 232.0 123.026497 129.0 126.9879 108.0 141.700302 121.0 149.059799 134.0 180.376602 123.0 207.066101 918.0 275.092499 266.0 292.619293 139.0 296.011108 129.0 327.4953 143.0 356.221985 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354062 PEPMASS=1121.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 618.2026 Da; putative annotation: N/A; putative formula: C27H35N6O7PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4120 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354062 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354062 SCANS=32523 161.045898 64.0 311.098389 19.0 413.138 11.0 557.169495 58.0 575.190674 45.0 635.20752 72.0 677.213318 38.0 719.23053 52.0 737.244385 81.0 779.247925 20.0 797.248474 167.0 839.276306 158.0 881.272827 61.0 881.299377 42.0 899.288086 75.0 941.290894 22.0 941.319885 11.0 959.311707 301.0 1001.322571 140.0 1024.004272 17.0 1024.032349 59.0 1024.344971 83.0 1024.696655 86.0 1034.361084 17.0 1043.313721 79.0 1043.343384 128.0 1061.344971 192.0 1094.390015 23.0 1099.922607 17.0 1121.018188 18.0 1121.041016 10.0 1121.074585 31.0 1121.11438 29.0 1121.280884 88.0 1121.37146 999.0 1121.439453 159.0 1121.479858 54.0 1121.505371 38.0 1121.547607 13.0 1121.585938 28.0 1121.682983 35.0 1121.731812 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354063 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Keto-D-gluconic acid (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354063 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354063 SCANS=32524 54.752201 128.0 57.034199 592.0 57.037102 163.0 59.0135 999.0 71.013702 180.0 72.992699 388.0 72.996902 169.0 73.029198 360.0 74.3153 126.0 78.9188 210.0 80.916603 166.0 83.050201 251.0 85.029503 217.0 87.008598 487.0 87.549004 128.0 96.959801 194.0 97.0289 243.0 97.065903 193.0 98.333 117.0 99.044899 283.0 109.065399 222.0 111.995201 150.0 116.928497 280.0 121.065804 116.0 123.045097 208.0 123.081802 244.0 125.024002 200.0 125.060204 223.0 126.9048 200.0 127.0401 141.0 137.060806 170.0 139.075699 283.0 151.113205 206.0 163.076904 154.0 167.070297 194.0 178.259399 327.0 207.205307 139.0 227.181305 194.0 231.139893 215.0 245.154999 159.0 257.154907 154.0 265.178314 129.0 289.182404 243.0 306.175995 161.0 315.195587 167.0 333.20871 217.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354064 PEPMASS=531.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Indole-3-butyric acid (delta mass: 329.2451 Da; putative annotation: N/A; putative formula: C16H27N9O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354064 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354064 SCANS=32525 173.499603 11.0 202.078796 88.0 202.095901 23.0 202.100601 12.0 453.301514 12.0 469.326202 46.0 471.311188 18.0 485.327698 43.0 486.330994 50.0 487.337494 999.0 515.30188 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354065 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Arabinose - 30.0 eV (delta mass: 215.0859 Da; putative annotation: N/A; putative formula: C7H15N5O-1P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3860 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354065 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354065 SCANS=32526 51.7425 14.0 52.6642 13.0 55.180901 14.0 58.005199 15.0 59.013199 158.0 67.241096 15.0 67.6194 14.0 71.013298 131.0 72.9925 19.0 88.859901 15.0 89.0242 296.0 93.569 14.0 101.0243 656.0 113.024498 79.0 119.034897 999.0 129.630005 16.0 131.034698 36.0 143.034103 21.0 149.0457 113.0 154.057495 344.0 166.054306 16.0 191.055801 50.0 209.0466 29.0 209.066605 611.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354066 PEPMASS=437.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 244.1311 Da; putative annotation: 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Post:scan:8247 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354066 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354066 SCANS=32527 57.033901 69.0 58.507999 54.0 58.8456 59.0 59.0131 235.0 61.3255 60.0 64.6763 68.0 66.468399 63.0 70.265503 55.0 71.013199 241.0 71.1408 57.0 75.008301 205.0 75.928902 54.0 85.028999 267.0 87.008301 151.0 87.190399 65.0 87.5354 68.0 89.0242 75.0 91.179199 75.0 91.913803 188.0 99.008598 122.0 100.052101 59.0 101.024101 96.0 109.029297 67.0 109.582901 69.0 113.024399 410.0 115.0037 74.0 117.019203 72.0 125.023903 86.0 125.097099 867.0 126.100197 77.0 131.035095 101.0 133.944305 66.0 149.740601 77.0 183.158707 67.0 187.097397 999.0 247.5849 71.0 249.061798 109.0 256.198792 67.0 261.134399 150.0 277.038391 66.0 279.749908 69.0 280.321106 70.0 313.019501 76.0 405.550415 75.0 431.476898 79.0 437.165985 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354067 PEPMASS=953.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 774.4051 Da; putative annotation: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol; putative formula: C38H62O16) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A5_GA5_01_3020:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354067 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354067 SCANS=32528 85.029297 110.0 89.023201 78.0 101.0214 387.0 107.412399 210.0 109.158401 31.0 113.024696 222.0 131.036194 130.0 143.033493 315.0 149.048096 185.0 159.021393 101.0 161.051804 190.0 180.036804 82.0 299.8685 30.0 300.171295 35.0 444.042297 94.0 483.298187 157.0 526.291199 138.0 645.35968 389.0 645.404724 155.0 791.393677 201.0 807.399597 251.0 808.403076 140.0 953.197571 23.0 953.45813 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354068 PEPMASS=403.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 222.0896 Da; putative annotation: N/A; putative formula: C7H11N8O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F5_neg_2:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354068 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354068 SCANS=32529 57.033501 235.0 59.012798 491.0 69.033501 144.0 71.012703 349.0 72.991898 578.0 73.028297 317.0 75.0075 350.0 81.0336 153.0 81.055901 119.0 83.049004 264.0 85.028503 595.0 87.007599 404.0 87.044098 168.0 89.023102 221.0 97.028198 307.0 99.007401 262.0 99.043602 298.0 101.0233 355.0 109.028397 170.0 111.043999 156.0 113.023903 193.0 113.0597 145.0 115.038803 196.0 119.048698 130.0 121.064598 147.0 123.044296 306.0 125.059402 194.0 127.0392 133.0 129.0177 156.0 131.033905 329.0 135.0802 158.0 137.060104 290.0 139.0746 127.0 141.054703 164.0 143.798203 118.0 151.074799 133.0 155.072098 137.0 162.838699 124.0 163.076096 185.0 165.091003 148.0 177.054398 167.0 177.092407 126.0 221.079697 142.0 225.728394 257.0 359.121887 174.0 359.171112 146.0 367.140411 274.0 385.149902 170.0 403.111511 375.0 403.1633 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354069 PEPMASS=276.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 101.0478 Da; putative annotation: N/A; putative formula: C4H7NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:HC_7_B_FrNEG:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354069 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354069 SCANS=32530 57.033798 163.0 57.034 269.0 57.034199 301.0 57.034401 203.0 59.013401 138.0 66.034599 155.0 71.013199 251.0 71.013496 395.0 71.013802 401.0 71.014099 259.0 72.992897 144.0 75.007896 206.0 75.008202 414.0 75.008499 629.0 75.008797 608.0 75.009102 382.0 75.009399 172.0 79.956802 229.0 79.9571 364.0 79.957397 386.0 79.957802 257.0 80.964302 214.0 80.9646 461.0 80.964996 729.0 80.965302 764.0 80.965698 502.0 80.966003 246.0 84.044502 233.0 84.044899 550.0 84.045303 896.0 84.045601 999.0 84.045998 683.0 84.046402 354.0 85.028801 172.0 85.029198 284.0 85.029602 306.0 85.029999 202.0 86.024696 138.0 96.0448 222.0 96.045197 358.0 96.0457 390.0 96.046097 263.0 100.040298 146.0 113.011299 194.0 113.011902 213.0 113.012497 142.0 276.069397 180.0 276.071594 282.0 276.0737 277.0 276.075897 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354070 PEPMASS=230.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 52.9897 Da; putative annotation: N/A; putative formula: C2H-1NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354070 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354070 SCANS=32531 71.012398 392.0 72.991898 291.0 73.028099 173.0 75.007797 109.0 82.028702 330.0 83.012604 89.0 85.028297 295.0 86.023697 89.0 87.007401 502.0 87.154297 89.0 88.9869 153.0 94.028603 221.0 96.007797 214.0 96.044502 139.0 97.028297 325.0 98.023804 255.0 99.007301 169.0 99.043999 117.0 100.0392 103.0 100.987396 99.0 101.023003 199.0 103.002197 702.0 106.028503 87.0 109.015404 400.0 110.023598 218.0 111.007202 127.0 112.002701 506.0 112.039299 210.0 113.023102 192.0 113.034897 203.0 115.002403 512.0 123.007797 178.0 124.0392 999.0 124.046402 88.0 126.018204 499.0 128.0345 182.0 138.019196 81.0 140.034393 235.0 141.018799 277.0 142.013504 125.0 142.049896 92.0 150.018799 168.0 154.050293 96.0 159.028107 105.0 168.029495 496.0 168.066101 99.0 182.045898 110.0 186.076996 140.0 212.020798 139.0 230.067596 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354071 PEPMASS=389.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 32.1193 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084715:UDN_BG_A_C_Mayo053_pool_L_145_NEG_19Mar17_Lola-WCSH7906:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354071 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354071 SCANS=32532 87.073196 35.0 97.066597 89.0 99.189301 35.0 113.152397 39.0 137.389404 46.0 143.270203 48.0 145.060593 102.0 155.045898 113.0 159.049301 99.0 161.039597 51.0 169.171707 55.0 185.034805 94.0 199.321198 36.0 204.334595 64.0 225.117996 59.0 231.181595 77.0 233.093796 52.0 245.116501 65.0 259.135986 211.0 261.258087 49.0 271.193604 47.0 275.240509 82.0 285.150299 62.0 287.390808 40.0 291.075195 62.0 295.26651 44.0 299.348907 67.0 301.231903 363.0 303.19989 58.0 305.291107 37.0 307.153809 583.0 308.024597 51.0 311.189514 144.0 313.21701 63.0 315.222198 42.0 317.108398 35.0 321.238495 97.0 329.244904 999.0 331.211792 355.0 343.0159 44.0 345.317596 223.0 346.19809 44.0 347.693298 48.0 351.184387 99.0 353.279907 42.0 355.211304 101.0 357.172485 157.0 359.160187 99.0 371.331787 606.0 372.278015 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354072 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of BETA-LACTOSE (delta mass: 64.0833 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_053:scan:3574 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354072 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354072 SCANS=32533 50.082901 162.0 57.033401 627.0 59.012699 999.0 71.0131 179.0 72.991997 231.0 73.028297 587.0 81.084503 150.0 83.049698 164.0 85.028702 220.0 87.007698 301.0 96.960297 210.0 97.027702 338.0 97.064301 165.0 109.065002 243.0 111.043999 311.0 113.0233 205.0 121.064102 259.0 123.079803 206.0 126.903 590.0 131.794006 160.0 241.161697 241.0 248.309998 160.0 273.182892 254.0 317.207001 216.0 361.179199 219.0 405.190704 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354073 PEPMASS=415.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Adonitol (delta mass: 264.2607 Da; putative annotation: N/A; putative formula: C17H32N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:CON2_neg-rf:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354073 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354073 SCANS=32534 61.986698 28.0 80.962402 18.0 106.039703 18.0 107.046402 201.0 119.048698 37.0 120.056801 18.0 121.064499 134.0 131.044296 37.0 133.058197 61.0 145.062607 37.0 146.064697 28.0 148.598007 18.0 149.057404 506.0 150.604004 28.0 151.075195 999.0 159.081497 18.0 165.048096 61.0 183.009293 18.0 189.052994 134.0 251.103302 46.0 253.122803 788.0 277.184692 46.0 281.238007 18.0 295.223694 46.0 297.115112 177.0 319.24231 18.0 400.333893 110.0 414.033905 18.0 415.178497 18.0 415.318909 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354074 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 40.0 eV (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F6_neg:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354074 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354074 SCANS=32535 57.0336 274.0 59.012901 576.0 68.683098 110.0 69.033401 105.0 71.049103 198.0 72.992203 308.0 73.028503 257.0 83.012901 101.0 83.0494 326.0 85.028603 327.0 87.007797 194.0 87.044197 134.0 97.028099 135.0 97.064796 172.0 99.007896 112.0 99.044098 230.0 107.049599 114.0 109.064796 204.0 111.044197 202.0 111.080803 133.0 113.023598 160.0 123.080399 140.0 125.023804 130.0 125.059601 310.0 135.080902 156.0 137.095901 220.0 139.0755 164.0 149.095795 153.0 151.076004 115.0 153.0914 125.0 167.107101 130.0 179.108093 113.0 181.086395 178.0 181.122803 126.0 193.087006 144.0 193.123093 320.0 195.101593 140.0 207.012695 113.0 209.118896 180.0 211.132706 147.0 219.101196 112.0 223.710007 143.0 237.113998 230.0 237.1483 114.0 255.124405 258.0 281.104401 122.0 281.137085 104.0 299.113586 729.0 299.150391 999.0 299.186005 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354075 PEPMASS=266.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 40.0 eV (delta mass: 115.0271 Da; putative annotation: N/A; putative formula: C4H5NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_G1:scan:121 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354075 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354075 SCANS=32536 55.0186 25.0 58.005699 19.0 58.029499 30.0 59.013699 579.0 71.013802 125.0 72.009003 24.0 72.993103 11.0 74.024803 27.0 74.991096 48.0 78.959099 139.0 80.965202 12.0 82.029701 11.0 83.013702 27.0 88.040398 153.0 89.024498 144.0 96.969597 94.0 100.040398 293.0 101.024498 380.0 102.056099 517.0 104.0354 25.0 105.001404 20.0 116.071503 19.0 118.050797 23.0 119.035004 335.0 120.954597 21.0 124.0075 129.0 128.0354 389.0 130.062195 26.0 132.030304 85.0 134.028305 52.0 134.047104 44.0 142.050995 28.0 146.046005 999.0 154.062103 36.0 160.062103 19.0 176.039398 22.0 220.083694 12.0 229.971695 29.0 230.115601 28.0 247.981094 82.0 265.990814 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354076 PEPMASS=293.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of EPINEPHRINE (delta mass: 111.1191 Da; putative annotation: N/A; putative formula: C6H13N3O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354076 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354076 SCANS=32537 46.862598 66.0 52.427399 63.0 54.341999 96.0 64.875504 70.0 67.875397 87.0 69.0355 59.0 97.907097 87.0 110.108002 81.0 113.495903 94.0 135.111099 133.0 136.125198 186.0 138.116196 59.0 146.586594 83.0 148.456894 96.0 150.765793 109.0 151.111496 57.0 152.134903 74.0 154.634995 61.0 155.960907 101.0 157.089493 192.0 171.277695 79.0 177.172394 90.0 181.097198 68.0 192.303406 57.0 193.156403 92.0 195.175507 79.0 202.561996 63.0 207.486298 74.0 209.150406 55.0 219.851303 79.0 220.141602 168.0 221.180298 240.0 222.186798 96.0 229.865402 55.0 231.209 286.0 233.141403 57.0 235.162704 55.0 236.107895 153.0 249.196793 173.0 250.188599 114.0 251.207306 81.0 261.682312 79.0 275.001404 59.0 275.198303 999.0 275.949585 105.0 276.201202 251.0 276.853088 55.0 292.070312 63.0 292.191193 70.0 293.203094 177.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354077 PEPMASS=603.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 236.053 Da; putative annotation: N/A; putative formula: C8H12O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086101:NEG-AntiinsectQC-45V:scan:11689 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354077 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354077 SCANS=32538 101.023003 15.0 110.971603 10.0 111.004303 10.0 111.013199 10.0 112.0112 41.0 113.023003 10.0 129.015503 33.0 134.034103 152.0 149.053894 53.0 157.015701 73.0 160.014206 326.0 161.014999 12.0 161.025696 12.0 175.038498 999.0 176.030106 64.0 176.044907 116.0 177.050797 13.0 178.025101 207.0 191.0681 221.0 192.043106 20.0 193.0495 938.0 202.019806 55.0 205.049896 14.0 206.043396 21.0 207.0457 56.0 217.046707 43.0 217.056107 29.0 235.054596 178.0 236.062805 15.0 248.056198 61.0 257.560211 31.0 272.195312 48.0 337.093903 648.0 338.099396 196.0 531.159485 335.0 559.166687 46.0 603.222473 71.0 603.362915 48.0 603.390625 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354078 PEPMASS=388.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(5-Nitro-1H-indol-3-yl)ethan-1-one (delta mass: 185.1248 Da; putative annotation: N/A; putative formula: C10H19NS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-CKB:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354078 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354078 SCANS=32539 50.425999 10.0 50.8381 10.0 71.012299 23.0 81.991898 15.0 83.023499 38.0 84.0075 41.0 89.023003 18.0 91.799301 31.0 98.238503 12.0 99.0186 30.0 101.023102 17.0 102.0261 16.0 102.302399 16.0 104.033798 17.0 111.0187 17.0 113.034302 284.0 114.0382 68.0 114.054703 999.0 115.050697 22.0 115.058098 281.0 116.049103 161.0 117.052696 80.0 125.034599 23.0 136.787506 12.0 140.715103 12.0 143.045105 209.0 144.048294 42.0 154.069794 15.0 158.269104 12.0 168.665497 12.0 181.622498 12.0 184.107895 104.0 185.111404 55.0 214.118896 17.0 258.109406 38.0 259.112915 30.0 273.108704 20.0 388.171997 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354079 PEPMASS=365.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 196.1117 Da; putative annotation: N/A; putative formula: C12H12N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:3137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354079 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354079 SCANS=32540 80.3246 11.0 83.012604 17.0 93.033096 21.0 95.048599 28.0 96.958603 32.0 111.007103 14.0 121.028198 160.0 123.0438 999.0 140.034195 136.0 149.023605 16.0 151.039093 71.0 153.065598 16.0 173.096405 12.0 180.065903 55.0 184.076096 159.0 187.112198 12.0 190.050095 46.0 194.021103 21.0 303.066711 12.0 321.986115 12.0 365.086395 18.0 365.153015 165.0 365.196899 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354080 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 151.0674 Da; putative annotation: N/A; putative formula: C7H10N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:38_EPA_ester_V70_F3_phosphite:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354080 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354080 SCANS=32541 57.0345 272.0 59.013699 999.0 69.0345 72.0 71.013802 317.0 81.034698 45.0 83.0504 29.0 85.065804 84.0 95.050102 290.0 97.065804 25.0 106.042397 29.0 107.050201 116.0 109.065804 239.0 111.045097 82.0 111.081398 72.0 121.065804 308.0 123.081497 52.0 129.055603 622.0 135.081696 51.0 141.055603 137.0 145.066101 29.0 147.081299 58.0 148.052795 39.0 150.068604 167.0 153.055893 61.0 155.071396 28.0 159.081604 35.0 161.097 24.0 162.4879 22.0 165.056 28.0 165.092102 397.0 173.467606 26.0 175.112701 85.0 177.092102 157.0 181.123398 29.0 187.113403 24.0 191.106796 29.0 193.123306 66.0 201.092804 25.0 203.107605 23.0 205.123398 50.0 217.123306 27.0 219.102707 309.0 231.138794 26.0 233.717102 24.0 237.113205 526.0 257.154602 47.0 267.17569 25.0 285.186005 93.0 311.165009 45.0 329.175903 367.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354081 PEPMASS=1515.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1336.6605 Da; putative annotation: N/A; putative formula: C69H88N14O14) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:G11_GG11_01_3145:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354081 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354081 SCANS=32542 71.015198 57.0 85.0298 111.0 89.024902 90.0 99.004204 57.0 101.024002 354.0 113.023003 435.0 116.041397 29.0 127.038696 51.0 129.021606 29.0 131.034607 491.0 132.035797 39.0 143.0336 314.0 144.041595 37.0 145.047501 78.0 149.043198 161.0 161.042999 136.0 173.044907 84.0 191.053207 61.0 205.068695 194.0 215.061096 54.0 217.070007 34.0 263.077698 231.0 281.078888 50.0 323.091492 137.0 337.115509 516.0 338.121002 54.0 347.098907 37.0 367.132111 64.0 409.134613 46.0 427.137604 39.0 427.167786 31.0 469.157196 999.0 470.161194 67.0 471.370605 41.0 481.362701 83.0 571.190918 40.0 703.438477 52.0 765.45343 117.0 835.493286 32.0 853.47467 34.0 879.470093 36.0 897.491882 397.0 898.487427 131.0 1349.673462 46.0 1350.628418 28.0 1452.550293 29.0 1469.688599 745.0 1470.563965 61.0 1470.688599 354.0 1471.678467 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354082 PEPMASS=484.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PALATINOSE (delta mass: 143.0587 Da; putative annotation: N/A; putative formula: C6H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep4:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354082 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354082 SCANS=32543 50.892899 76.0 51.376202 73.0 54.249599 69.0 59.012798 153.0 62.878201 63.0 63.9268 69.0 71.012802 151.0 87.9552 70.0 89.0233 249.0 95.9468 71.0 96.968597 194.0 100.039001 72.0 101.023201 136.0 110.060501 162.0 113.0233 134.0 113.950699 70.0 126.874397 70.0 128.034302 999.0 140.070297 117.0 142.050507 162.0 160.060806 111.0 161.045105 99.0 172.060699 208.0 179.056198 69.0 184.061203 149.0 202.071198 349.0 221.589401 140.0 278.15799 74.0 322.116089 625.0 340.829987 80.0 367.96579 80.0 394.134003 114.0 450.114288 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354083 PEPMASS=267.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 123.0345 Da; putative annotation: N/A; putative formula: C5H6N3O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081120:CD_11_A_FrNEG:scan:4419 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354083 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354083 SCANS=32544 73.040604 28.0 74.024498 37.0 74.024803 33.0 109.0159 30.0 109.016502 49.0 109.016998 54.0 109.017502 37.0 113.034103 33.0 113.034698 76.0 113.035301 123.0 113.035797 134.0 113.0364 91.0 113.037003 47.0 116.069099 31.0 116.069702 99.0 116.070297 338.0 116.0709 665.0 116.071503 999.0 116.072098 949.0 116.072701 600.0 116.073196 276.0 116.073799 78.0 126.042397 34.0 126.042999 55.0 126.043701 60.0 126.044403 40.0 126.055801 38.0 126.056503 35.0 126.092003 31.0 126.092697 34.0 130.085999 31.0 130.0867 53.0 130.087402 70.0 130.088104 54.0 130.088806 32.0 143.119095 28.0 169.098007 39.0 169.098999 38.0 187.106705 40.0 187.107895 68.0 187.1091 84.0 187.110306 62.0 187.111496 36.0 196.0616 30.0 213.085297 71.0 213.086807 124.0 213.088303 165.0 213.089798 134.0 213.091202 80.0 213.092697 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354084 PEPMASS=665.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060"" (delta mass: 496.3182 Da; putative annotation: N/A; putative formula: C23H48N2O7S)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RWC:scan:7550 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354084 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354084 SCANS=32545 51.532398 34.0 51.813301 30.0 52.867298 32.0 53.609699 36.0 54.370098 30.0 61.986801 120.0 68.819901 37.0 72.991699 38.0 76.331398 36.0 76.6119 39.0 80.2332 35.0 91.800003 199.0 116.926903 89.0 133.028198 39.0 134.036499 50.0 135.0439 247.0 137.0224 51.0 150.031296 43.0 151.038895 92.0 161.0233 236.0 161.071503 44.0 179.034195 104.0 181.780807 47.0 276.903595 37.0 310.033813 36.0 503.831512 45.0 505.963013 46.0 575.372192 297.0 619.36261 999.0 620.364807 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354085 PEPMASS=465.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-Iditol (delta mass: 284.214 Da; putative annotation: N/A; putative formula: C20H28O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086988:NIST_NEG_Samp_12-03:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354085 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354085 SCANS=32546 57.034 199.0 59.013302 733.0 69.034203 102.0 71.013496 435.0 71.049698 144.0 72.992699 91.0 73.029198 775.0 78.451698 95.0 83.050003 221.0 85.029198 265.0 87.044998 169.0 89.655602 96.0 96.959999 392.0 97.029503 149.0 99.045097 219.0 99.081596 111.0 101.060699 149.0 101.916199 91.0 109.066002 126.0 115.040298 262.0 115.076797 129.0 116.050797 403.0 124.076599 205.0 125.4067 92.0 129.056198 99.0 129.092407 271.0 134.097794 225.0 144.042496 130.0 145.050797 713.0 153.541306 97.0 163.055603 94.0 167.071396 98.0 181.050705 96.0 193.1595 117.0 209.154404 105.0 222.587006 96.0 243.516006 98.0 259.181702 559.0 269.422089 92.0 271.154694 152.0 291.171997 575.0 298.192902 94.0 350.948914 94.0 400.691711 94.0 421.297302 470.0 423.31189 329.0 435.312103 135.0 440.660797 98.0 465.285706 582.0 465.322388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354086 PEPMASS=392.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 83.0267 Da; putative annotation: N/A; putative formula: C4H6NO-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002510:GL_NEG_Pool001:scan:5039 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354086 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354086 SCANS=32547 59.0126 85.0 70.495102 62.0 71.012604 135.0 89.023201 152.0 90.791603 62.0 95.929398 60.0 96.968597 571.0 98.023598 138.0 99.985001 200.0 100.039299 126.0 113.023201 171.0 114.0186 143.0 126.0186 238.0 128.034195 449.0 129.018204 80.0 129.995499 86.0 131.022095 74.0 137.606094 70.0 144.028793 75.0 145.990799 303.0 156.029602 518.0 162.908096 81.0 173.986404 111.0 176.935196 488.0 178.017197 103.0 185.171402 60.0 187.281906 65.0 190.589996 66.0 191.996704 87.0 194.945999 894.0 215.997101 92.0 216.0513 411.0 222.0616 190.0 234.007507 325.0 250.039093 76.0 294.029388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354087 PEPMASS=257.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylitol - 40.0 eV (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P2_D7:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354087 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354087 SCANS=32548 57.033798 441.0 59.0131 511.0 71.013 347.0 71.049599 187.0 73.028801 180.0 75.008301 116.0 81.034103 166.0 83.049797 104.0 85.0289 409.0 87.008301 115.0 87.044601 381.0 95.050102 283.0 97.029297 170.0 99.008499 152.0 99.044701 511.0 101.060501 113.0 109.065804 194.0 111.045097 211.0 113.061096 116.0 115.003899 100.0 115.040398 113.0 121.065804 93.0 123.045197 141.0 123.081596 98.0 125.060799 449.0 125.097198 163.0 127.0765 123.0 137.097794 116.0 139.076599 286.0 141.0923 201.0 145.087097 138.0 151.076401 821.0 151.1129 407.0 157.087402 136.0 163.076706 112.0 167.107803 141.0 169.087494 147.0 169.123306 788.0 185.024994 104.0 187.098404 110.0 195.066605 139.0 195.103302 211.0 195.138504 104.0 213.019608 150.0 213.113297 381.0 213.150406 196.0 239.092606 196.0 239.128998 186.0 257.105011 380.0 257.139587 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354088 PEPMASS=553.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sorbitol - 30.0 eV (delta mass: 372.104 Da; putative annotation: N/A; putative formula: C21H24S3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4163 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354088 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354088 SCANS=32549 54.243198 37.0 55.4258 38.0 59.012699 101.0 60.111198 34.0 66.247299 31.0 68.702797 36.0 68.994698 60.0 71.012802 87.0 77.868896 36.0 85.028503 44.0 89.023201 152.0 97.745796 36.0 101.0233 174.0 109.5476 44.0 112.984497 999.0 113.022903 45.0 114.847 37.0 119.033897 38.0 127.033302 41.0 145.391495 35.0 161.044907 93.0 163.060104 50.0 218.915497 35.0 218.928497 69.0 260.120789 34.0 288.256012 36.0 303.496704 45.0 334.570496 31.0 342.947205 33.0 405.603607 37.0 507.1586 51.0 507.243408 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354089 PEPMASS=385.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F5_neg_2:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354089 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354089 SCANS=32550 57.0336 126.0 59.012699 329.0 71.012802 160.0 72.992104 363.0 73.028603 269.0 75.007698 173.0 85.028503 214.0 87.007698 235.0 97.028297 163.0 99.044098 182.0 101.0233 149.0 107.0494 121.0 109.064796 108.0 111.0439 193.0 113.023499 150.0 121.0653 107.0 123.044197 147.0 125.023102 111.0 125.059601 147.0 127.039101 96.0 135.080902 122.0 137.059906 184.0 139.039307 154.0 147.080994 127.0 149.060394 129.0 151.038498 99.0 151.075394 125.0 153.054901 140.0 161.059692 100.0 161.096497 107.0 165.054703 159.0 165.090302 114.0 167.070801 98.0 175.075195 113.0 177.091003 120.0 179.070099 121.0 189.091599 117.0 193.085907 135.0 203.107498 148.0 205.086105 160.0 220.910202 259.0 235.097198 102.0 247.097702 114.0 323.113892 101.0 341.121887 132.0 353.125885 98.0 367.102905 156.0 367.143707 111.0 385.110809 743.0 385.160706 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354090 PEPMASS=242.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 67.0426 Da; putative annotation: N/A; putative formula: C4H5N) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-4_neg:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354090 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354090 SCANS=32551 78.960602 17.0 82.031403 34.0 84.045502 171.0 85.034599 19.0 94.0317 44.0 95.014801 40.0 96.045998 103.0 97.0298 44.0 98.023804 37.0 98.063499 56.0 100.042099 19.0 107.035797 12.0 107.0457 12.0 108.045097 72.0 109.018501 69.0 109.066399 12.0 110.023697 39.0 110.068001 12.0 111.032997 55.0 112.041 20.0 112.0821 12.0 120.049301 23.0 124.041397 67.0 124.076599 52.0 125.059502 21.0 126.056503 277.0 128.034393 233.0 133.050095 33.0 134.060303 57.0 136.082901 18.0 137.045502 18.0 140.028198 13.0 140.072601 199.0 142.051102 49.0 150.056396 60.0 152.031998 19.0 152.069901 130.0 162.061203 41.0 167.533401 22.0 168.065796 999.0 180.065796 726.0 197.044998 11.0 198.077805 26.0 212.055206 148.0 224.054703 344.0 242.069 91.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354091 PEPMASS=718.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GALACTURONATE (delta mass: 525.4749 Da; putative annotation: N/A; putative formula: C32H63NO4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:2973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354091 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354091 SCANS=32552 57.0331 44.0 59.012299 168.0 71.012199 333.0 72.991699 80.0 75.007301 125.0 78.984497 34.0 79.955803 51.0 80.915497 39.0 80.9636 223.0 82.959602 30.0 85.027901 266.0 87.007103 126.0 89.022797 120.0 94.979301 64.0 99.006897 123.0 113.022797 453.0 113.030098 32.0 125.095901 47.0 164.985397 66.0 171.101501 30.0 181.122894 87.0 183.1008 120.0 193.034103 29.0 197.190201 54.0 199.133102 52.0 207.102402 32.0 225.006302 179.0 225.111694 160.0 226.009796 46.0 226.116302 36.0 227.003799 40.0 243.123001 149.0 244.127808 49.0 255.232101 288.0 256.235901 55.0 445.979187 47.0 462.205292 30.0 479.214813 72.0 514.973816 101.0 524.469177 42.0 534.977112 37.0 537.267578 35.0 542.474182 129.0 554.984985 35.0 580.985229 29.0 700.500916 41.0 717.338806 379.0 717.44751 101.0 718.349121 416.0 718.509216 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354092 PEPMASS=499.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 213.0927 Da; putative annotation: N/A; putative formula: C10H16NO2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS671:neg_AEG14_Po.pr._1-D,6_01_16793:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354092 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354092 SCANS=32553 113.044403 50.0 117.033096 52.0 117.654602 47.0 127.037003 47.0 130.064102 50.0 130.102707 48.0 136.013794 47.0 148.071198 55.0 161.025299 71.0 161.252197 52.0 161.692001 62.0 175.070297 46.0 185.081696 60.0 195.0522 61.0 196.973907 47.0 198.032394 55.0 202.022003 129.0 204.9991 53.0 209.076508 55.0 212.090897 50.0 214.404694 56.0 220.083405 47.0 221.067703 138.0 222.009903 44.0 223.043198 57.0 225.148407 56.0 229.0504 89.0 233.017105 52.0 236.113998 51.0 248.061996 149.0 249.066605 999.0 250.072998 122.0 255.055695 58.0 256.205994 47.0 257.044312 46.0 259.180115 70.0 272.135986 47.0 274.055206 70.0 275.085114 76.0 284.158691 61.0 285.043091 53.0 289.136414 55.0 294.094086 55.0 299.870605 75.0 303.048798 51.0 311.096313 53.0 312.10791 47.0 315.066803 52.0 335.107513 65.0 493.404999 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354093 PEPMASS=1018.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 839.6828 Da; putative annotation: N/A; putative formula: C49H93NO9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:366_SPC-WM_n:scan:6335 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354093 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354093 SCANS=32554 89.023399 374.0 101.023598 420.0 113.023399 284.0 132.014603 111.0 143.034103 141.0 161.044907 146.0 212.250198 999.0 214.484695 111.0 305.029999 161.0 421.814392 133.0 581.743103 121.0 648.632385 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354094 PEPMASS=329.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:EQ332554 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 147.0121 Da; putative annotation: N/A; putative formula: C3H7N3P2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002198:T3.30.HWS1_neg:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354094 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354094 SCANS=32555 78.959297 49.0 101.025002 119.0 122.037102 999.0 123.044899 269.0 124.050102 60.0 125.022903 67.0 135.046005 105.0 147.045105 85.0 148.047394 87.0 150.043396 90.0 161.046097 67.0 164.072601 72.0 165.0569 75.0 282.08371 234.0 283.088196 52.0 283.268097 64.0 328.10199 107.0 329.091492 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354095 PEPMASS=157.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 24.0731 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002890:H-Gly_25_tech2-neg:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354095 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354095 SCANS=32556 59.027599 652.0 62.552399 12.0 68.0811 14.0 69.272797 50.0 71.354401 32.0 73.131798 42.0 85.1912 30.0 87.047401 63.0 88.929901 32.0 93.037697 83.0 97.0858 113.0 98.984001 310.0 101.052803 24.0 106.018799 18.0 111.087898 348.0 113.104103 565.0 115.040001 136.0 120.9161 30.0 126.1605 45.0 127.004303 38.0 129.131805 57.0 134.339905 78.0 136.952698 37.0 139.077499 657.0 141.850693 77.0 157.093704 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354096 PEPMASS=365.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of INDOLEACETIC ACID (delta mass: 191.0584 Da; putative annotation: 4-(1-Amino-2-carboxyethyl)benzoic acid; putative formula: C10H9NO3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086851:01001_134-5:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354096 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354096 SCANS=32557 60.4869 22.0 72.007599 32.0 72.9916 15.0 91.053902 14.0 119.048599 23.0 132.044098 50.0 144.044693 44.0 146.060104 757.0 147.044098 79.0 148.039307 101.0 157.052094 23.0 158.060104 94.0 162.054993 39.0 171.055099 18.0 172.076797 12.0 173.071198 368.0 174.055206 56.0 176.070297 19.0 185.071304 27.0 190.0513 13.0 211.050797 103.0 229.061493 81.0 303.114197 178.0 321.124786 999.0 322.128113 22.0 365.113586 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354097 PEPMASS=1119.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 940.5043 Da; putative annotation: Massbank:PR308367 Soyasaponin Ba; putative formula: C48H76O18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:6237 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354097 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354097 SCANS=32558 85.028503 61.0 89.022903 270.0 98.552498 49.0 101.023201 261.0 112.984299 116.0 113.0233 229.0 114.389198 56.0 119.034203 111.0 131.033997 89.0 142.164505 54.0 143.512405 57.0 161.044495 159.0 179.055298 123.0 198.162796 55.0 214.437607 56.0 221.066605 144.0 240.350494 58.0 271.56601 54.0 272.902893 52.0 289.908813 54.0 420.351501 64.0 587.395325 999.0 588.400574 370.0 1073.558228 459.0 1074.548706 283.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354098 PEPMASS=391.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 198.0286 Da; putative annotation: N/A; putative formula: C8H10N2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4447 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354098 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354098 SCANS=32559 52.344101 23.0 56.267601 27.0 59.013401 54.0 60.2505 25.0 71.013901 178.0 71.017097 28.0 75.008499 62.0 85.029297 118.0 89.0243 29.0 95.013496 35.0 99.008598 83.0 103.003601 44.0 112.0159 42.0 113.0243 391.0 134.037003 64.0 139.001297 164.0 147.800095 28.0 149.046097 62.0 149.060593 162.0 171.102295 50.0 175.025299 83.0 193.035095 68.0 193.050903 97.0 215.033401 89.0 215.0923 141.0 215.128601 78.0 283.063995 30.0 372.998199 39.0 391.020508 45.0 391.065308 999.0 391.105804 44.0 391.15979 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354099 PEPMASS=248.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Xylose (delta mass: 99.0685 Da; putative annotation: N/A; putative formula: C5H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354099 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354099 SCANS=32560 59.0126 256.0 59.714802 54.0 67.305397 53.0 71.012604 965.0 75.007599 538.0 84.044502 58.0 86.023598 122.0 87.007599 94.0 88.039299 165.0 89.023201 104.0 95.012604 259.0 98.023697 58.0 98.060402 58.0 100.0392 999.0 108.044403 159.0 112.039299 141.0 114.054604 106.0 116.034103 75.0 122.060303 54.0 126.055199 196.0 128.034195 54.0 136.039505 505.0 154.050201 84.0 158.045105 137.0 176.0923 68.0 180.029495 79.0 186.076904 117.0 193.624893 50.0 198.883896 51.0 204.087097 122.0 218.102997 287.0 221.026596 67.0 221.051193 255.0 221.064499 206.0 248.077499 717.0 248.113907 624.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354100 PEPMASS=409.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 52.0224 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F3_neg_1:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354100 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354100 SCANS=32561 53.292599 114.0 57.0336 180.0 59.012901 485.0 62.7103 133.0 64.539398 116.0 69.0336 124.0 71.013 333.0 72.992203 588.0 73.028603 384.0 75.007797 823.0 80.964302 182.0 83.0495 298.0 85.028603 465.0 87.007698 531.0 87.067596 142.0 89.023499 201.0 99.007797 203.0 99.044502 180.0 101.023201 185.0 110.0242 160.0 111.044403 281.0 113.0233 292.0 115.039299 135.0 122.060402 197.0 123.044098 238.0 124.039497 247.0 127.039497 191.0 129.018707 183.0 137.060699 255.0 138.055099 163.0 147.080597 159.0 149.060898 151.0 151.075302 137.0 164.410095 122.0 168.053101 863.0 185.116592 154.0 215.107498 182.0 220.888 360.0 220.916 459.0 257.115295 740.0 293.299286 146.0 303.127014 169.0 332.172394 144.0 347.11911 155.0 363.154999 151.0 365.130493 421.0 377.15799 424.0 391.106995 217.0 409.1138 999.0 409.162506 392.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354101 PEPMASS=226.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MANNITOL (delta mass: 44.9401 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep8:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354101 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354101 SCANS=32562 55.113998 18.0 59.012798 299.0 60.0163 105.0 61.987499 24.0 71.012802 151.0 72.016197 90.0 78.957901 101.0 82.028999 24.0 89.023499 302.0 90.026802 212.0 96.962898 19.0 96.968697 999.0 98.023903 66.0 98.938004 26.0 101.023697 47.0 102.027199 70.0 110.023399 18.0 110.071503 50.0 111.018898 63.0 113.023903 27.0 113.925301 73.0 114.027199 68.0 119.034203 40.0 119.510902 19.0 120.037498 65.0 126.018402 103.0 127.838501 16.0 128.034698 102.0 138.055405 18.0 146.072495 28.0 154.050293 17.0 154.061798 131.0 158.977402 22.0 159.586502 18.0 164.926697 114.0 173.647202 18.0 179.960205 22.0 180.059097 74.0 180.923798 88.0 181.071304 188.0 182.0961 17.0 182.973297 45.0 207.955002 113.0 211.949997 27.0 225.966003 31.0 226.022705 21.0 226.055603 41.0 226.083801 138.0 226.108398 26.0 226.144608 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354102 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_111:scan:3172 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354102 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354102 SCANS=32563 57.034302 575.0 59.0135 999.0 71.049896 196.0 72.992996 315.0 73.029297 315.0 83.049896 343.0 85.029198 229.0 87.008499 336.0 87.044998 174.0 95.050102 136.0 96.959999 149.0 97.029297 155.0 97.065598 227.0 99.008698 165.0 99.044899 287.0 109.065399 187.0 111.0448 240.0 113.024002 187.0 121.065598 217.0 123.046097 132.0 123.081001 189.0 125.025101 110.0 125.060898 201.0 126.905098 108.0 135.081894 228.0 137.0616 146.0 137.097305 155.0 139.040405 115.0 149.0979 186.0 151.076904 130.0 151.113693 106.0 161.097397 116.0 163.113403 126.0 165.091599 107.0 167.074203 115.0 175.111496 155.0 189.093704 115.0 189.129105 122.0 203.109207 106.0 213.126495 134.0 215.1465 127.0 231.179504 145.0 257.151093 183.0 275.160309 133.0 275.2117 145.0 287.161987 112.0 301.181488 249.0 319.187714 307.0 363.183594 322.0 407.173401 278.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354103 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 208.1232 Da; putative annotation: N/A; putative formula: C10H17N4O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_36a_NEG:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354103 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354103 SCANS=32564 57.033501 203.0 59.012798 334.0 71.012703 98.0 71.049103 114.0 72.991997 317.0 73.028297 243.0 79.956299 322.0 80.964104 454.0 83.049103 117.0 85.028198 143.0 87.007698 235.0 97.064598 115.0 99.0439 105.0 109.064796 126.0 113.023201 113.0 115.038803 116.0 123.080597 118.0 125.059998 127.0 149.096405 142.0 153.091003 111.0 163.111893 119.0 165.091202 111.0 165.127808 143.0 177.128204 207.0 179.106903 123.0 191.107498 178.0 191.143707 450.0 193.123199 100.0 203.9729 134.0 207.138306 104.0 209.117798 147.0 209.154099 327.0 217.123398 139.0 221.118195 177.0 235.134399 471.0 235.170197 137.0 253.144196 431.0 253.180206 158.0 261.148987 125.0 279.123413 331.0 279.160095 239.0 297.087891 139.0 297.133698 490.0 297.170593 281.0 323.113007 255.0 323.150391 106.0 341.032593 530.0 341.072693 181.0 341.120697 999.0 341.161591 664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354104 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 119.9695 Da; putative annotation: N/A; putative formula: C2O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354104 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354104 SCANS=32565 59.013199 134.0 69.034103 16.0 71.013298 53.0 72.992798 23.0 81.034203 135.0 83.049896 999.0 85.029198 73.0 93.0345 152.0 107.050102 16.0 109.029503 230.0 111.045303 105.0 113.024399 80.0 121.029503 636.0 122.037201 73.0 123.045197 651.0 125.024498 73.0 133.029404 23.0 135.044998 26.0 137.024399 173.0 147.044907 25.0 149.024399 397.0 150.032196 693.0 151.003296 28.0 151.039902 16.0 155.035095 326.0 161.024902 15.0 161.060303 30.0 164.047607 66.0 165.019302 24.0 165.055695 281.0 166.063599 54.0 177.019302 54.0 178.027206 453.0 179.0354 25.0 180.042892 70.0 181.087097 29.0 193.050507 339.0 195.066299 233.0 208.037796 31.0 223.060898 246.0 223.081696 20.0 227.034103 16.0 259.060608 36.0 269.045593 43.0 287.055603 40.0 311.078186 17.0 329.138214 66.0 405.154785 17.0 449.104309 125.0 449.147705 153.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354105 PEPMASS=273.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085990:1692_Ld1s_spleen_P79_2_20200814212036:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354105 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354105 SCANS=32566 58.971699 34.0 71.4561 37.0 74.223602 30.0 78.954803 999.0 78.959099 63.0 80.913002 46.0 82.6717 31.0 82.950203 241.0 94.9235 71.0 96.963203 25.0 96.968697 876.0 96.974503 52.0 110.984398 282.0 115.849503 31.0 129.694504 34.0 134.333206 32.0 154.553299 31.0 159.859894 33.0 167.020996 35.0 186.505493 34.0 189.039001 36.0 190.284805 36.0 241.011307 90.0 273.009888 30.0 273.037994 564.0 273.065613 52.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354106 PEPMASS=721.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 218.0388 Da; putative annotation: N/A; putative formula: C14H7N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354106 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354106 SCANS=32567 89.0243 51.0 101.0243 24.0 113.0242 21.0 119.035004 21.0 173.538498 43.0 179.056 42.0 180.059402 21.0 217.029694 65.0 218.032898 19.0 341.10849 238.0 342.111908 221.0 343.113586 40.0 344.116089 17.0 377.084991 68.0 378.088501 88.0 379.082611 999.0 380.085999 917.0 381.087097 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354107 PEPMASS=344.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 85.0543 Da; putative annotation: N/A; putative formula: C4H7NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:benznidazole_LI_B_Nov_m24:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354107 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354107 SCANS=32568 59.008801 20.0 71.008499 24.0 71.169296 20.0 71.172699 20.0 72.0037 27.0 73.035896 56.0 74.0196 64.0 78.954803 674.0 79.953003 175.0 80.961502 99.0 87.005898 92.0 87.053596 73.0 88.037598 297.0 88.985199 27.0 89.0215 223.0 96.007301 22.0 96.959297 174.0 96.968697 444.0 98.023903 56.0 110.984299 132.0 114.055 29.0 115.086998 31.0 116.070702 106.0 124.006599 999.0 126.002403 23.0 127.050499 28.0 128.0345 212.0 129.066101 80.0 130.0867 53.0 132.029907 20.0 134.046494 446.0 135.030594 24.0 141.066193 29.0 145.097702 31.0 146.082199 25.0 164.070602 47.0 180.066498 21.0 186.124802 50.0 187.108795 23.0 190.050598 48.0 209.021896 30.0 211.001297 59.0 218.103806 30.0 245.113998 73.0 259.022186 50.0 300.116302 24.0 301.15271 29.0 343.080688 54.0 343.162811 182.0 344.074402 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354108 PEPMASS=469.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 161.9311 Da; putative annotation: N/A; putative formula: CH-2N4O2S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354108 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354108 SCANS=32569 50.678799 73.0 55.261799 92.0 66.7202 79.0 85.352898 83.0 96.960197 159.0 96.969902 453.0 98.973999 179.0 99.008499 185.0 103.920097 174.0 104.927803 191.0 106.766197 88.0 113.024101 123.0 114.948898 213.0 158.938797 387.0 160.931793 105.0 172.954407 175.0 183.7621 112.0 199.994904 98.0 226.966904 150.0 274.986694 200.0 302.981415 141.0 304.997314 293.0 306.976501 839.0 334.971191 768.0 348.985809 999.0 363.000793 636.0 394.992889 240.0 415.237213 110.0 425.04129 424.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354109 PEPMASS=656.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 315.1008 Da; putative annotation: N/A; putative formula: C19H13N3O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:3622 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354109 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354109 SCANS=32570 73.028 53.0 73.0355 35.0 78.957298 64.0 101.025398 239.0 125.028297 69.0 145.097305 187.0 161.0448 197.0 161.059692 79.0 170.090195 54.0 179.057602 124.0 179.063797 55.0 185.056198 84.0 185.083893 113.0 221.065598 999.0 263.076996 34.0 323.101105 111.0 383.118103 364.0 443.149994 87.0 527.156799 237.0 545.162476 483.0 558.276917 98.0 558.339783 98.0 596.150024 101.0 596.190613 379.0 612.375122 153.0 625.320374 52.0 656.331787 159.0 656.366028 212.0 656.39502 530.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354110 PEPMASS=810.575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 649.529 Da; putative annotation: N/A; putative formula: C40H75NOS2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085555:DOM-20200511_neg_1:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354110 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354110 SCANS=32571 83.012604 48.0 85.028297 42.0 89.022903 999.0 95.012497 65.0 97.712196 42.0 101.022903 752.0 113.022797 319.0 119.033699 323.0 143.033997 50.0 165.808395 42.0 179.055099 141.0 192.525803 41.0 265.253693 82.0 313.063599 56.0 333.652588 53.0 336.292114 244.0 350.181396 49.0 380.313293 65.0 433.685791 46.0 445.843414 53.0 584.5047 188.0 745.903015 56.0 764.568604 179.0 789.438477 66.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354111 PEPMASS=565.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 61.9953 Da; putative annotation: N/A; putative formula: H2N2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ117_neg_1:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354111 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354111 SCANS=32572 54.255402 129.0 54.894798 112.0 59.012901 312.0 69.033699 128.0 71.013 142.0 72.992104 377.0 73.028503 346.0 74.107803 146.0 79.956703 128.0 83.049599 168.0 85.028801 137.0 87.007698 315.0 90.013 154.0 96.959198 752.0 97.028801 213.0 99.007698 171.0 99.0439 169.0 109.064903 200.0 111.044098 205.0 121.065102 186.0 127.075798 302.0 158.480499 135.0 171.065796 631.0 174.859207 174.0 175.113693 176.0 177.091904 164.0 218.378998 248.0 218.404495 999.0 221.520004 132.0 269.122314 147.0 303.151611 289.0 381.625092 130.0 477.177307 162.0 477.887695 137.0 503.151886 123.0 515.000488 142.0 521.200317 205.0 565.161377 794.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354112 PEPMASS=177.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Ribitol - 30.0 eV (delta mass: 26.4388 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S005:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354112 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354112 SCANS=32573 101.025002 999.0 113.025398 178.0 115.041603 106.0 119.037697 600.0 125.028503 483.0 131.035797 189.0 133.048904 76.0 143.037399 178.0 149.046997 202.0 155.042603 267.0 161.046402 794.0 162.055206 253.0 163.059494 699.0 163.080002 130.0 164.064499 191.0 173.054993 87.0 173.067596 174.0 177.042603 380.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354113 PEPMASS=329.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Quinolin-7-ol (delta mass: 185.1631 Da; putative annotation: N/A; putative formula: C8H19N5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354113 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354113 SCANS=32574 59.013199 45.0 61.987701 76.0 66.034203 28.0 83.049797 16.0 84.044998 17.0 92.042603 18.0 97.066101 14.0 99.045303 16.0 99.925797 15.0 102.053497 185.0 112.528999 11.0 114.044296 18.0 116.051399 28.0 116.059898 999.0 116.068398 27.0 117.063103 24.0 126.040802 63.0 130.0728 128.0 141.051697 11.0 154.110596 19.0 169.122803 15.0 182.109207 18.0 197.121307 26.0 211.138702 17.0 253.190002 15.0 329.207306 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354114 PEPMASS=501.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3-METHOXYTYROSINE (delta mass: 291.0467 Da; putative annotation: N/A; putative formula: C16H9N3OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:5227 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354114 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354114 SCANS=32575 65.9981 43.0 77.039398 246.0 78.0429 87.0 81.034302 25.0 91.055199 32.0 93.034599 85.0 94.038002 26.0 121.029503 151.0 122.0327 53.0 122.0373 79.0 123.040604 39.0 134.024704 999.0 135.022095 24.0 135.028 497.0 135.044998 35.0 136.040497 106.0 137.043503 54.0 138.019699 67.0 139.022903 25.0 146.037292 35.0 147.045105 36.0 148.040298 45.0 149.024506 62.0 151.027405 33.0 151.076401 77.0 152.079803 68.0 162.019699 168.0 163.021805 76.0 163.0401 36.0 164.035095 34.0 164.048401 97.0 165.050903 61.0 176.0354 218.0 177.038605 85.0 177.043304 57.0 178.050705 91.0 179.022202 59.0 179.054306 95.0 181.033707 26.0 192.066803 111.0 193.025406 630.0 193.070007 109.0 194.029297 336.0 194.045593 322.0 195.049194 246.0 207.041107 72.0 208.044495 49.0 208.404007 24.0 209.020401 155.0 210.024002 105.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354115 PEPMASS=219.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Hydroxytryptophol (delta mass: 43.4283 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000086876:EP-ESIneg-S042:scan:12873 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354115 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354115 SCANS=32576 102.058601 208.0 117.0364 60.0 119.049896 225.0 131.038101 999.0 132.043503 129.0 144.042297 167.0 146.062897 537.0 147.046707 151.0 147.065994 67.0 176.074905 183.0 211.025208 80.0 215.134293 122.0 217.107407 122.0 218.091095 245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354116 PEPMASS=853.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 660.4676 Da; putative annotation: N/A; putative formula: C33H64N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089983:220721_HG220720_2pa_neg:scan:8949 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354116 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354116 SCANS=32577 69.611 21.0 71.012802 93.0 72.992104 45.0 75.007797 213.0 80.800102 24.0 85.028503 199.0 86.272697 24.0 87.007896 46.0 89.023598 43.0 92.221298 116.0 95.012901 55.0 95.270103 24.0 99.008102 100.0 103.002998 84.0 103.806999 25.0 110.768997 22.0 111.902802 23.0 112.122299 22.0 113.023697 531.0 115.002998 39.0 116.7211 24.0 117.0186 81.0 129.0186 45.0 131.517197 24.0 157.013794 30.0 173.266693 25.0 175.023605 88.0 182.130493 28.0 193.034302 64.0 249.060196 121.0 255.231598 661.0 255.250702 20.0 269.275909 23.0 281.246796 999.0 297.27771 224.0 505.294708 32.0 531.314392 92.0 547.34491 31.0 769.541382 194.0 785.571411 65.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354117 PEPMASS=493.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 328.1682 Da; putative annotation: N/A; putative formula: C21H28O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P32_NEG:scan:3841 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354117 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354117 SCANS=32578 53.733398 88.0 59.012501 227.0 68.997002 116.0 71.012497 165.0 71.080399 90.0 72.991898 450.0 75.0075 311.0 87.007401 117.0 99.0075 120.0 114.7351 102.0 125.023201 157.0 145.013596 91.0 153.0914 112.0 161.555298 88.0 165.050003 85.0 191.104706 87.0 294.248688 93.0 452.084198 90.0 471.253815 89.0 475.196991 615.0 493.210205 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354118 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040"" (delta mass: 18.011 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092080:23:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354118 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354118 SCANS=32579 156.081406 28.0 168.081497 319.0 170.097107 382.0 180.081497 177.0 183.068405 54.0 196.076096 17.0 198.092194 999.0 216.102997 11.0 242.082397 96.0 260.093414 156.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354119 PEPMASS=309.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 116.0375 Da; putative annotation: N/A; putative formula: C7H4N2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_19:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354119 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354119 SCANS=32580 57.0336 72.0 59.013 255.0 64.4133 52.0 71.012802 143.0 72.354103 56.0 73.028397 140.0 78.958 107.0 80.964104 131.0 81.033302 57.0 85.028397 253.0 87.007599 86.0 97.028603 119.0 101.023102 105.0 109.028702 60.0 109.065102 69.0 111.044197 81.0 112.039497 129.0 113.023598 160.0 115.0392 57.0 122.060204 120.0 124.039597 109.0 125.034401 54.0 127.040001 52.0 135.080307 112.0 138.054596 112.0 140.070602 76.0 150.055206 66.0 156.065201 65.0 161.094696 59.0 162.091995 66.0 164.071106 67.0 166.085999 63.0 178.087708 80.0 178.120895 59.0 203.1064 103.0 204.1026 58.0 205.098404 66.0 219.9039 131.0 219.930603 240.0 221.128494 189.0 222.113205 103.0 247.1064 150.0 265.119507 463.0 265.148804 83.0 291.097687 109.0 291.131897 63.0 303.151611 90.0 309.063507 107.0 309.105499 999.0 309.141815 181.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354120 PEPMASS=333.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Perseitol (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354120 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354120 SCANS=32581 57.033298 89.0 59.012901 386.0 69.033401 94.0 71.012703 205.0 72.991997 294.0 73.028397 379.0 75.007698 349.0 81.033302 91.0 83.048897 97.0 85.028503 319.0 87.007599 184.0 87.043999 102.0 89.023003 101.0 95.049103 128.0 97.028297 159.0 99.043999 194.0 101.023201 181.0 109.028397 98.0 109.064903 95.0 111.0439 204.0 113.0233 164.0 113.059799 98.0 115.038498 175.0 121.064903 74.0 123.044502 101.0 125.022903 153.0 125.059601 135.0 127.039001 140.0 129.054993 72.0 131.034302 82.0 137.059799 88.0 139.038895 106.0 139.0755 99.0 145.049698 119.0 153.055099 77.0 167.070908 69.0 202.123001 138.0 217.097794 184.0 224.631897 121.0 245.130798 101.0 246.113495 169.0 271.112091 79.0 287.112396 186.0 289.118408 350.0 290.10379 333.0 297.100189 85.0 315.105499 169.0 315.144897 200.0 333.113403 999.0 333.154999 931.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354121 PEPMASS=1151.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 648.2115 Da; putative annotation: Maltotetraose; putative formula: C24H40O20) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:4046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354121 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354121 SCANS=32582 323.099915 20.0 503.164612 12.0 545.179199 78.0 605.202515 14.0 647.200317 28.0 665.216675 96.0 707.222778 64.0 767.242493 44.0 767.277771 18.0 809.258911 58.0 827.263123 195.0 869.285889 118.0 911.286072 17.0 929.293274 45.0 989.313904 172.0 1031.328979 75.0 1031.370605 12.0 1073.323486 18.0 1073.361572 43.0 1091.349976 49.0 1107.281128 19.0 1151.088257 38.0 1151.142822 25.0 1151.320801 25.0 1151.378296 999.0 1151.484009 107.0 1151.580811 25.0 1151.662842 44.0 1151.742554 69.0 1151.779175 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354122 PEPMASS=457.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 264.1002 Da; putative annotation: N/A; putative formula: C15H20S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354122 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354122 SCANS=32583 57.033501 397.0 59.012901 779.0 69.0336 279.0 71.012703 335.0 72.992203 938.0 73.028503 997.0 75.007698 593.0 83.049202 207.0 85.028397 423.0 87.007797 490.0 95.049004 290.0 97.028801 723.0 97.0644 197.0 99.007599 276.0 99.043999 405.0 101.0233 449.0 107.049202 251.0 109.028503 253.0 111.008301 287.0 111.044197 485.0 113.023399 514.0 123.044197 437.0 123.080704 237.0 125.023399 351.0 125.0597 345.0 127.038902 212.0 135.044998 200.0 135.080597 230.0 137.059494 382.0 139.038803 264.0 139.0755 237.0 141.054993 218.0 151.075104 234.0 153.054504 327.0 163.075195 330.0 165.054993 325.0 167.071106 211.0 169.0504 190.0 175.075302 283.0 179.070694 239.0 187.075302 222.0 191.071304 209.0 193.087601 220.0 195.064606 287.0 220.285904 430.0 220.312897 413.0 221.081497 194.0 263.092804 198.0 287.127289 220.0 457.16861 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354123 PEPMASS=1619.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0Ë›,Ä…?.0?,?.0Ä…?,Ë›?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 1122.4303 Da; putative annotation: N/A; putative formula: C70H62N2O12) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:G10_GG10_01_8346:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354123 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354123 SCANS=32584 113.026398 35.0 119.033203 19.0 161.044693 14.0 255.1465 12.0 299.135712 11.0 317.143005 58.0 335.149597 167.0 336.155792 17.0 479.190186 161.0 480.194489 36.0 497.203613 999.0 498.207703 145.0 499.197601 15.0 539.21698 217.0 540.221619 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354124 PEPMASS=359.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092677:VIEQ140_neg_1:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354124 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354124 SCANS=32585 57.033699 239.0 59.012798 551.0 71.012901 200.0 72.992104 449.0 73.028603 229.0 75.007797 288.0 78.917702 198.0 79.956398 344.0 80.964203 459.0 83.0495 195.0 85.028503 319.0 87.007797 510.0 87.044296 202.0 95.049103 294.0 96.959099 238.0 97.028297 205.0 97.065201 211.0 99.044403 196.0 101.023804 218.0 111.0084 190.0 111.044197 171.0 113.023598 193.0 113.059998 162.0 123.044403 148.0 125.023598 161.0 125.059998 191.0 137.096695 154.0 139.076096 240.0 141.055099 163.0 149.0961 190.0 151.039505 147.0 151.113693 154.0 163.076706 172.0 165.091705 203.0 165.128204 229.0 181.086807 146.0 191.107101 198.0 209.117706 311.0 209.156403 153.0 220.303894 551.0 235.132797 156.0 297.096985 272.0 297.134796 274.0 315.091003 248.0 315.144989 189.0 323.11441 192.0 341.085785 297.0 341.127014 217.0 359.087006 999.0 359.138489 953.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354125 PEPMASS=553.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 390.1686 Da; putative annotation: N/A; putative formula: C14H26N6O5S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_1:scan:4139 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354125 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354125 SCANS=32586 53.6553 123.0 55.0177 167.0 59.013 177.0 63.4772 130.0 65.395699 120.0 71.012802 169.0 72.991997 180.0 73.028603 999.0 75.007698 178.0 78.958199 818.0 79.956299 642.0 80.964203 897.0 85.028702 172.0 87.0075 215.0 87.044098 213.0 95.012802 144.0 95.048698 153.0 96.968697 146.0 97.028198 190.0 98.000504 150.0 99.007698 272.0 99.044197 199.0 101.023201 167.0 111.044197 250.0 113.023102 151.0 113.059601 132.0 123.044197 145.0 137.059799 124.0 141.053604 147.0 145.050003 121.0 149.060394 203.0 153.055298 124.0 159.081894 125.0 160.840698 139.0 165.054001 142.0 165.091599 126.0 167.069901 159.0 181.087601 133.0 203.105896 163.0 218.529099 713.0 218.556 578.0 232.083099 110.0 303.1586 271.0 447.201111 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354126 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Digalacturonic acid (delta mass: 44.1505 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T42_Final:scan:11472 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354126 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354126 SCANS=32587 54.398701 104.0 55.882801 102.0 57.534199 111.0 59.013199 374.0 59.080898 107.0 59.5084 114.0 61.145401 128.0 61.987701 256.0 63.493599 106.0 65.526703 115.0 65.956497 117.0 67.414902 107.0 71.013298 491.0 73.028999 280.0 73.417397 158.0 83.013496 112.0 83.218697 118.0 83.418297 110.0 84.774101 109.0 85.029198 215.0 89.024101 274.0 91.736702 130.0 93.295799 150.0 98.014801 129.0 99.008904 148.0 101.024399 526.0 113.024498 413.0 116.485603 129.0 124.401497 121.0 131.155594 118.0 235.1698 232.0 238.089096 142.0 247.471405 137.0 286.874115 139.0 316.104309 131.0 413.218597 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354127 PEPMASS=625.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of LACTULOSE (delta mass: 284.1059 Da; putative annotation: N/A; putative formula: C18H20O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_10:scan:3157 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354127 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354127 SCANS=32588 59.012798 265.0 71.012802 211.0 72.992104 274.0 73.028397 999.0 75.008102 193.0 78.957802 298.0 79.956596 578.0 80.964302 996.0 81.033203 238.0 83.012703 179.0 85.028198 234.0 87.007599 322.0 87.044403 220.0 97.028397 220.0 99.0075 362.0 99.044296 167.0 99.924896 209.0 101.023201 239.0 107.0495 195.0 109.028397 307.0 109.064796 159.0 111.007896 224.0 111.043999 165.0 113.0233 307.0 113.059402 160.0 115.919403 262.0 116.927597 639.0 121.064903 158.0 123.043999 374.0 125.023399 278.0 125.059799 211.0 127.039101 157.0 135.081207 186.0 137.059906 208.0 139.039093 240.0 141.054306 158.0 147.044998 221.0 149.060104 180.0 160.8414 300.0 163.0755 253.0 165.054993 199.0 177.090897 172.0 179.070801 190.0 189.054398 176.0 209.0811 156.0 219.102905 171.0 219.367905 611.0 283.095886 172.0 303.158508 156.0 625.188782 524.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354128 PEPMASS=595.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 238.1009 Da; putative annotation: N/A; putative formula: C9H14N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_16:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354128 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354128 SCANS=32589 55.018002 216.0 59.012901 331.0 71.012901 199.0 72.992203 248.0 73.028503 999.0 75.007896 309.0 78.958099 269.0 79.956398 461.0 80.964203 971.0 81.033897 158.0 83.012703 152.0 85.028503 233.0 87.007896 246.0 87.044197 193.0 95.0494 200.0 97.028702 272.0 99.007896 385.0 99.043999 217.0 101.023804 290.0 107.048897 166.0 109.028801 217.0 109.065002 195.0 111.008003 218.0 111.044197 192.0 113.023697 302.0 113.060303 198.0 115.919899 180.0 116.927696 452.0 123.044601 290.0 125.024002 310.0 125.0606 188.0 126.904404 211.0 129.018799 179.0 137.059998 229.0 139.039505 254.0 149.060593 233.0 151.039505 199.0 153.054596 160.0 159.081207 158.0 160.841705 189.0 163.076508 267.0 165.055603 150.0 179.071396 167.0 191.070602 175.0 218.560104 356.0 218.587204 509.0 255.102707 154.0 551.215576 166.0 563.200684 171.0 595.231018 613.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354129 PEPMASS=565.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Khelloside (delta mass: 158.224 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3842 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354129 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354129 SCANS=32590 50.3386 106.0 53.819698 101.0 55.854099 107.0 56.4198 105.0 59.012699 999.0 62.911499 108.0 64.550797 117.0 68.758598 108.0 71.012604 745.0 71.0662 119.0 73.028198 124.0 85.028297 231.0 87.007599 190.0 89.023201 476.0 90.609497 110.0 97.0644 130.0 99.467796 128.0 101.023201 544.0 104.467003 112.0 106.531403 127.0 109.575798 110.0 113.023201 354.0 119.033798 234.0 132.757294 108.0 157.212097 131.0 172.216797 116.0 183.658295 119.0 216.022598 170.0 216.810104 113.0 231.830505 128.0 244.632401 115.0 247.183395 124.0 260.385498 111.0 275.447815 134.0 280.591705 113.0 284.24231 137.0 357.12381 135.0 357.263794 537.0 398.515198 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354130 PEPMASS=1047.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 886.4776 Da; putative annotation: N/A; putative formula: C47H66N8O7S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080555:E4_RE4_01_8490:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354130 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354130 SCANS=32591 71.013603 79.0 83.014397 95.0 85.030899 92.0 88.8255 20.0 89.023102 28.0 95.015099 185.0 101.025101 149.0 113.024597 525.0 119.037399 257.0 124.991302 98.0 139.006195 471.0 141.093796 26.0 159.040497 38.0 161.048004 176.0 179.054901 328.0 180.069305 29.0 183.778198 17.0 213.039597 43.0 275.084106 44.0 283.057098 52.0 297.038086 33.0 412.857788 37.0 487.487305 17.0 529.473328 40.0 548.377502 103.0 561.14032 32.0 571.359619 33.0 591.340576 21.0 601.378418 46.0 616.387878 46.0 634.20697 24.0 687.382629 80.0 687.433472 70.0 736.883484 39.0 762.425171 22.0 763.420776 65.0 823.45752 158.0 824.510498 18.0 825.272705 23.0 855.455688 23.0 865.818909 18.0 867.441711 81.0 868.418518 41.0 922.052002 51.0 937.731628 34.0 1045.466187 33.0 1046.796021 24.0 1047.512451 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354131 PEPMASS=335.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 30.0162 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081879:F0060113:scan:131 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354131 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354131 SCANS=32592 131.4767 22.0 131.483994 14.0 131.490601 28.0 131.502701 13.0 155.082504 19.0 173.092896 489.0 198.704102 14.0 211.001099 19.0 215.103302 38.0 245.1138 999.0 257.1138 20.0 269.113495 12.0 275.12439 46.0 287.124298 197.0 317.134705 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354132 PEPMASS=260.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089206:Cheterostraphus_MS2_neg:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354132 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354132 SCANS=32593 58.005402 71.0 59.013199 609.0 70.029297 179.0 71.013298 856.0 72.992599 120.0 82.029404 70.0 84.0215 169.0 85.029297 234.0 87.0084 626.0 89.024101 100.0 90.971199 162.0 92.042603 242.0 96.045303 102.0 98.061096 630.0 99.008797 127.0 103.917503 170.0 104.1698 75.0 108.040199 274.0 110.052696 85.0 114.007896 227.0 118.950996 95.0 122.045197 108.0 130.0728 999.0 138.041901 672.0 140.057404 199.0 146.947495 114.0 170.034607 138.0 173.962708 100.0 180.056198 112.0 194.352295 69.0 221.837402 374.0 223.834595 285.0 230.030502 345.0 232.046494 203.0 235.444397 75.0 242.062195 116.0 260.047485 172.0 260.077209 287.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354133 PEPMASS=423.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 230.1675 Da; putative annotation: N/A; putative formula: C9H22N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354133 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354133 SCANS=32594 57.033298 575.0 59.0126 999.0 69.033501 151.0 71.048798 211.0 72.9916 381.0 73.028099 766.0 83.048897 214.0 85.027802 276.0 87.007301 522.0 87.043701 274.0 95.0485 211.0 96.959 144.0 97.028 198.0 97.064201 194.0 99.0075 182.0 99.043503 341.0 107.048897 139.0 109.063698 224.0 111.006699 162.0 111.043701 287.0 111.080101 161.0 113.021797 240.0 113.059097 191.0 115.038101 163.0 116.926399 138.0 121.064499 173.0 123.0439 158.0 123.079498 308.0 125.058601 266.0 127.0383 185.0 127.0737 157.0 135.079498 222.0 137.059097 171.0 137.095001 210.0 139.074295 160.0 149.094803 151.0 151.075104 219.0 151.111298 158.0 153.054398 171.0 161.094604 138.0 163.074905 149.0 165.089905 152.0 175.111298 199.0 189.126801 158.0 191.106598 174.0 201.127808 145.0 215.143494 165.0 217.119904 145.0 229.159302 152.0 259.16861 214.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354134 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 214.1363 Da; putative annotation: N/A; putative formula: C8H18N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354134 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354134 SCANS=32595 57.034199 730.0 59.0135 999.0 69.034401 200.0 71.013802 306.0 71.050003 267.0 72.992996 255.0 73.029198 557.0 79.9571 202.0 80.965103 275.0 83.050003 215.0 85.029297 377.0 87.0084 408.0 87.045197 177.0 95.050201 240.0 96.959801 265.0 97.029198 289.0 97.066002 303.0 99.009003 268.0 99.044998 341.0 109.029404 164.0 109.065804 165.0 111.044701 357.0 113.0242 258.0 121.0662 183.0 123.044998 157.0 123.081497 198.0 125.060699 250.0 126.905197 196.0 135.080994 167.0 137.061096 268.0 137.097107 281.0 139.076202 233.0 149.061005 194.0 149.096893 175.0 151.076797 199.0 175.075302 217.0 189.091599 183.0 203.108994 178.0 215.109299 199.0 229.123093 186.0 229.159302 248.0 231.139893 151.0 255.176605 264.0 257.155609 153.0 273.153198 165.0 273.186615 351.0 299.165192 220.0 299.203003 188.0 317.17691 319.0 405.155609 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354135 PEPMASS=323.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 128.0473 Da; putative annotation: 5-Methoxy-5-oxopentanoic acid; putative formula: C6H8O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P4_B7:scan:83 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354135 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354135 SCANS=32596 57.034 39.0 59.013199 972.0 61.0289 147.0 71.013298 99.0 72.992798 62.0 73.029099 45.0 75.0084 102.0 78.958702 128.0 80.964996 40.0 83.013496 181.0 85.029297 99.0 87.008499 222.0 89.024002 173.0 96.969597 36.0 97.0298 57.0 99.008499 90.0 99.045303 82.0 101.0242 137.0 103.040298 75.0 109.0298 42.0 111.008797 263.0 112.988297 71.0 113.024597 148.0 115.040604 31.0 119.034698 31.0 125.025002 38.0 127.040001 107.0 129.019394 417.0 131.0354 85.0 131.071594 151.0 136.988495 70.0 139.040497 32.0 143.034897 109.0 143.071304 173.0 145.051193 68.0 155.036301 59.0 157.014206 388.0 161.081802 175.0 173.046097 61.0 173.082306 44.0 175.097595 234.0 187.098602 80.0 199.024902 585.0 219.050995 999.0 243.052399 60.0 245.067795 36.0 261.060913 106.0 277.093506 45.0 323.080811 37.0 323.125214 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354136 PEPMASS=466.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 70.0072 Da; putative annotation: N/A; putative formula: C2H3N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000082971:Urine19_Top10_NEG:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354136 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354136 SCANS=32597 71.012604 142.0 71.0131 245.0 71.013702 322.0 71.014297 250.0 71.014801 141.0 75.007202 145.0 75.007797 281.0 75.0084 417.0 75.009003 389.0 75.009697 241.0 85.027901 230.0 85.028702 440.0 85.029404 637.0 85.030197 565.0 85.030899 344.0 85.0317 138.0 87.008598 159.0 87.0093 144.0 93.033096 161.0 93.033897 266.0 93.034798 293.0 93.035599 199.0 95.013199 137.0 95.014099 164.0 99.0084 192.0 99.0093 204.0 99.010201 138.0 113.022102 385.0 113.023201 712.0 113.0243 999.0 113.025497 849.0 113.026604 510.0 113.027802 197.0 121.026604 273.0 121.027901 570.0 121.029099 884.0 121.030403 882.0 121.0317 565.0 121.032898 269.0 275.146515 150.0 275.150909 246.0 275.155212 262.0 275.159485 172.0 290.175415 195.0 290.180115 176.0 466.234314 242.0 466.243896 434.0 466.253387 599.0 466.263 502.0 466.272614 299.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354137 PEPMASS=1267.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3'-Galactosyllactose (delta mass: 764.4299 Da; putative annotation: N/A; putative formula: C49H56N4O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000080500:A8_GA8_01_3023:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354137 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354137 SCANS=32598 75.476402 90.0 83.832298 85.0 85.1922 35.0 89.024002 266.0 99.008003 117.0 99.044098 373.0 100.8946 29.0 101.022598 397.0 111.043503 113.0 113.022598 298.0 119.028603 96.0 125.023697 208.0 128.048904 100.0 131.034698 120.0 134.681 96.0 143.063202 101.0 149.042999 100.0 161.042404 625.0 179.054199 684.0 203.050705 102.0 221.069901 122.0 263.0755 59.0 280.988892 98.0 305.079315 103.0 323.084015 73.0 341.116394 36.0 383.127991 199.0 407.135193 57.0 485.148407 142.0 569.893127 32.0 653.393982 74.0 735.439575 45.0 815.418396 63.0 817.399414 104.0 897.565002 50.0 1041.485962 84.0 1059.520386 28.0 1060.55542 35.0 1113.953613 32.0 1121.527832 111.0 1203.610352 57.0 1221.601685 999.0 1222.589111 580.0 1223.59314 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354138 PEPMASS=417.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 254.116 Da; putative annotation: N/A; putative formula: C6H18N6O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354138 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354138 SCANS=32599 57.033501 183.0 59.012901 589.0 69.033401 197.0 71.012901 867.0 72.992203 516.0 73.028603 418.0 75.007698 477.0 81.033501 131.0 83.049004 159.0 85.028503 483.0 87.007698 343.0 87.0439 137.0 89.023499 110.0 95.048897 139.0 97.028397 405.0 99.007599 134.0 99.044098 374.0 101.023201 257.0 107.048798 110.0 109.028397 156.0 111.0438 285.0 113.023003 312.0 115.038902 605.0 121.064796 112.0 123.0439 236.0 123.0802 117.0 125.023399 143.0 125.059799 342.0 127.0392 164.0 129.018707 122.0 133.064896 170.0 135.043503 133.0 137.059998 177.0 139.039001 113.0 139.075302 122.0 141.055496 116.0 149.059998 143.0 151.039001 129.0 151.075607 320.0 153.055496 130.0 163.076202 165.0 225.710205 123.0 271.118896 165.0 305.141602 138.0 323.148987 128.0 373.145905 125.0 381.160004 196.0 385.147614 233.0 417.122894 212.0 417.185486 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354139 PEPMASS=227.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 66.0179 Da; putative annotation: N/A; putative formula: C3H2N2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354139 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354139 SCANS=32600 58.030399 98.0 59.015598 428.0 66.035698 35.0 71.024803 162.0 80.963699 77.0 82.9674 39.0 83.015701 156.0 83.033897 117.0 85.029297 158.0 87.010498 40.0 94.030998 62.0 98.0121 42.0 98.025803 466.0 110.008301 202.0 111.017601 248.0 123.008598 190.0 124.041199 143.0 125.019798 144.0 130.109497 98.0 139.086197 101.0 166.105606 441.0 167.036606 959.0 167.082306 775.0 168.085495 999.0 191.104996 178.0 209.111099 433.0 227.050293 129.0 227.123993 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354140 PEPMASS=539.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 182.0739 Da; putative annotation: N/A; putative formula: C6H10N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_neg_20:scan:1889 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354140 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354140 SCANS=32601 57.033501 182.0 59.012901 393.0 71.013 191.0 72.992104 224.0 73.028397 551.0 75.007698 256.0 78.958199 189.0 79.956398 281.0 80.964104 518.0 83.012703 147.0 85.028503 159.0 87.007797 349.0 95.0495 148.0 96.968697 134.0 97.028702 262.0 99.007599 243.0 99.044296 151.0 101.023598 145.0 107.049202 171.0 109.028603 163.0 109.065201 161.0 111.008003 270.0 111.044296 251.0 113.023399 217.0 116.927299 186.0 121.064796 190.0 123.044403 303.0 125.023399 233.0 129.017899 134.0 135.044601 161.0 139.038803 167.0 149.060196 137.0 151.039597 169.0 151.076202 157.0 165.055206 208.0 173.059906 133.0 177.054092 134.0 187.075897 134.0 191.072205 170.0 199.075806 136.0 199.112 134.0 201.091904 160.0 203.071304 146.0 218.655396 999.0 227.1064 133.0 245.1194 136.0 255.1017 140.0 303.138 137.0 495.157806 138.0 539.160828 786.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354141 PEPMASS=467.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of PSICOSE (delta mass: 288.0195 Da; putative annotation: N/A; putative formula: C6H15N2O5P3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092247:Spool_MS2_NEG:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354141 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354141 SCANS=32602 54.613899 53.0 57.0345 81.0 59.013901 237.0 69.034798 54.0 71.013901 465.0 79.125298 58.0 81.725304 53.0 85.029602 355.0 89.024399 148.0 95.013802 179.0 101.024498 63.0 110.996002 48.0 113.024498 999.0 119.034401 66.0 161.045898 138.0 216.974197 79.0 287.887207 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354142 PEPMASS=538.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 345.2146 Da; putative annotation: N/A; putative formula: C17H31NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081118:Beer_multibeers_3_T10_NEG:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354142 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354142 SCANS=32603 133.026901 184.0 133.028305 306.0 133.0298 339.0 133.031296 226.0 133.0327 110.0 134.032196 77.0 134.0336 295.0 134.035095 632.0 134.036606 994.0 134.038101 999.0 134.039505 638.0 134.041 301.0 134.042496 78.0 135.041702 270.0 135.043198 553.0 135.044693 853.0 135.046097 843.0 135.047607 536.0 135.049103 250.0 149.056107 152.0 149.057907 370.0 149.059601 608.0 149.061295 674.0 149.063004 464.0 149.064804 248.0 149.066498 74.0 161.022507 110.0 161.024399 126.0 161.026306 104.0 161.057297 73.0 161.059296 112.0 161.061203 120.0 161.063202 89.0 170.470505 73.0 175.037292 104.0 175.039505 144.0 175.041702 138.0 175.0439 92.0 239.077393 77.0 254.399506 78.0 324.306 75.0 388.178802 124.0 388.186096 155.0 388.193298 140.0 388.200592 91.0 428.917999 87.0 428.926392 79.0 433.820709 77.0 433.829193 83.0 487.583496 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354143 PEPMASS=933.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 754.4895 Da; putative annotation: N/A; putative formula: C43H62N8O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4730 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354143 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354143 SCANS=32604 71.012802 285.0 81.033302 81.0 83.049301 231.0 87.007896 64.0 87.9776 67.0 89.023499 404.0 97.0289 77.0 101.023399 416.0 102.771896 61.0 113.023399 130.0 119.034401 103.0 125.023697 127.0 125.096497 151.0 129.201797 63.0 161.044495 89.0 179.055099 127.0 219.175095 134.0 235.082306 156.0 253.217499 999.0 253.245499 118.0 263.165985 146.0 288.014496 60.0 397.135895 599.0 401.613098 62.0 415.14151 145.0 434.1362 75.0 607.034302 63.0 738.278076 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354144 PEPMASS=411.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 174.1407 Da; putative annotation: N/A; putative formula: C13H18) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081022:Urine_87_Top10_NEG:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354144 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354144 SCANS=32605 57.033501 66.0 57.033901 89.0 57.034302 71.0 71.012497 111.0 71.013 189.0 71.013603 244.0 71.014198 187.0 71.014702 107.0 72.992104 66.0 72.992699 95.0 72.993301 82.0 72.993896 49.0 75.006599 58.0 75.007202 173.0 75.007797 327.0 75.008499 477.0 75.009102 435.0 75.009697 267.0 75.0103 110.0 85.028 139.0 85.028702 248.0 85.029404 337.0 85.030197 276.0 85.030899 163.0 85.0317 57.0 87.008499 59.0 87.0093 54.0 95.014099 60.0 96.959999 57.0 96.960899 53.0 99.008301 54.0 99.0093 55.0 113.022202 112.0 113.0233 207.0 113.024498 292.0 113.025597 250.0 113.026703 150.0 113.027901 57.0 191.143799 54.0 191.146301 47.0 235.131805 79.0 235.135193 95.0 235.138702 66.0 411.178101 133.0 411.186005 421.0 411.193909 742.0 411.201904 999.0 411.209808 812.0 411.217712 482.0 411.225586 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354145 PEPMASS=429.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Phenanthridin-6-ol (delta mass: 235.0552 Da; putative annotation: N/A; putative formula: C15H10NP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:B4_Hilic_neg:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354145 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354145 SCANS=32606 61.984699 76.0 95.025002 94.0 116.031097 104.0 135.030807 56.0 142.010406 173.0 147.030106 176.0 154.950104 301.0 157.055405 242.0 165.075104 248.0 166.054306 809.0 167.055603 999.0 172.054703 127.0 176.041794 64.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354146 PEPMASS=246.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089449:VG34-3_neg:scan:8607 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354146 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354146 SCANS=32607 91.054001 35.0 98.024696 515.0 103.057503 52.0 111.032799 714.0 115.056 24.0 116.050499 16.0 119.044296 48.0 133.023804 25.0 141.071594 134.0 154.065002 18.0 156.081696 195.0 157.068298 100.0 174.090805 39.0 182.061401 79.0 183.488297 20.0 184.075302 999.0 202.087402 137.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354147 PEPMASS=248.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 57.8439 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088823:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep3:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354147 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354147 SCANS=32608 57.0331 45.0 59.012501 70.0 68.993896 24.0 69.032997 25.0 71.012398 127.0 72.991699 24.0 73.028 92.0 75.007202 49.0 80.963799 35.0 81.032898 27.0 83.012199 39.0 85.028099 158.0 87.007301 355.0 87.043701 45.0 89.022903 24.0 97.028 60.0 99.007301 51.0 99.0438 24.0 101.023102 187.0 109.028198 32.0 111.007301 132.0 111.0438 38.0 112.9842 202.0 113.023003 50.0 123.043602 28.0 125.022903 34.0 127.0383 33.0 129.018204 400.0 133.013596 34.0 136.908997 33.0 139.0392 59.0 143.034103 93.0 152.916702 123.0 152.994293 31.0 154.973206 72.0 157.049301 46.0 168.888901 27.0 180.911407 999.0 180.926697 28.0 189.039505 49.0 191.055603 145.0 198.922501 111.0 202.917801 40.0 205.029297 25.0 220.904602 24.0 248.899506 122.0 248.938705 30.0 249.019196 29.0 249.059601 112.0 249.0979 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354148 PEPMASS=367.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Galactonic acid (delta mass: 172.0891 Da; putative annotation: N/A; putative formula: C12H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354148 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354148 SCANS=32609 57.0336 124.0 59.012798 211.0 72.992104 212.0 73.028397 247.0 75.007797 73.0 85.028297 88.0 87.007698 143.0 87.0439 80.0 95.049202 80.0 97.028503 119.0 99.044098 78.0 111.044296 84.0 123.0438 104.0 127.038902 96.0 137.060303 93.0 149.059906 85.0 151.075607 73.0 159.080597 78.0 161.059998 78.0 161.096802 86.0 175.075607 92.0 175.111801 87.0 177.0914 100.0 179.070496 77.0 185.096893 76.0 187.075897 79.0 189.091003 103.0 203.107697 211.0 219.102295 120.0 219.306198 280.0 219.332504 94.0 229.086899 78.0 229.123306 103.0 235.133606 76.0 247.097305 137.0 247.132904 125.0 249.112503 76.0 261.115692 86.0 261.149689 107.0 263.129486 103.0 273.114288 104.0 291.122314 185.0 305.138794 99.0 321.133911 94.0 323.150787 141.0 335.114105 131.0 349.127686 79.0 367.103699 114.0 367.139008 999.0 367.179596 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354149 PEPMASS=177.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-XYLOSE (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:D32_NEG:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354149 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354149 SCANS=32610 50.5947 92.0 50.9352 119.0 55.303799 116.0 57.0555 92.0 71.013298 801.0 82.042603 87.0 85.0289 485.0 87.008202 999.0 89.023804 167.0 99.008102 703.0 113.023399 298.0 113.502098 100.0 117.0187 115.0 123.213402 94.0 129.018295 122.0 131.034103 103.0 160.026505 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354150 PEPMASS=281.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 148.0892 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S08_neg_1:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354150 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354150 SCANS=32611 57.033699 232.0 59.012901 138.0 71.012901 444.0 71.049301 55.0 72.992203 59.0 73.028503 999.0 75.007698 85.0 85.028503 116.0 87.007797 77.0 95.049103 63.0 96.959099 113.0 97.064796 70.0 99.044403 142.0 107.0495 66.0 109.028702 75.0 109.065002 65.0 111.044502 85.0 113.023399 56.0 117.018402 107.0 121.064796 57.0 123.044701 56.0 123.081001 84.0 125.060097 106.0 135.0811 99.0 137.060394 100.0 139.0392 52.0 139.0755 77.0 141.0186 112.0 149.096497 88.0 151.075897 104.0 163.075806 57.0 165.091705 107.0 175.074997 52.0 175.112793 191.0 177.091904 78.0 179.107895 52.0 181.0504 245.0 191.107498 65.0 193.087006 89.0 193.123199 136.0 201.128906 55.0 219.103607 164.0 219.139099 106.0 237.113403 183.0 237.150604 55.0 263.093414 168.0 263.126495 57.0 281.067688 71.0 281.104004 933.0 281.139191 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354151 PEPMASS=275.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DEOXYRIBOSE (delta mass: 142.0993 Da; putative annotation: N/A; putative formula: C8H14O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000094203:P3_F1:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354151 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354151 SCANS=32612 52.666401 71.0 53.7383 72.0 57.033699 120.0 59.0107 101.0 59.0131 999.0 61.0019 80.0 71.0131 171.0 73.025101 78.0 73.028702 509.0 80.281097 71.0 83.049797 128.0 85.028999 463.0 87.008003 95.0 87.0448 279.0 90.9589 92.0 97.029198 135.0 99.0448 114.0 101.060799 105.0 113.060898 117.0 115.039803 153.0 125.052803 95.0 125.060898 406.0 139.076706 170.0 143.921707 99.0 171.102493 198.0 175.097397 261.0 187.097 98.0 201.113403 142.0 211.096802 129.0 227.128204 125.0 245.141693 119.0 253.360901 105.0 255.123901 295.0 262.016907 117.0 270.390106 96.0 275.149689 261.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354152 PEPMASS=409.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 246.0745 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F4_neg_1:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354152 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354152 SCANS=32613 53.718601 106.0 59.012901 353.0 62.639198 123.0 66.542503 108.0 69.033699 168.0 71.013 352.0 72.992302 330.0 73.028503 267.0 75.007599 190.0 80.506302 131.0 85.028801 336.0 87.007896 999.0 96.959099 141.0 97.028503 126.0 99.007896 125.0 99.044098 162.0 101.023102 284.0 113.023499 263.0 116.927696 142.0 123.044098 162.0 127.039001 255.0 131.035004 178.0 139.039001 238.0 143.034805 126.0 145.049805 134.0 223.065308 386.0 226.868698 151.0 391.105988 133.0 409.124786 708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354153 PEPMASS=355.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 161.9849 Da; putative annotation: N/A; putative formula: C2H2N4O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081077:Wash_170323102113:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354153 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354153 SCANS=32614 50.331001 67.0 53.3036 83.0 59.647701 86.0 60.014702 90.0 61.987801 87.0 66.640999 75.0 80.138397 96.0 83.768097 84.0 112.985703 172.0 115.602898 87.0 145.618896 96.0 154.992798 110.0 178.992798 121.0 186.9991 96.0 192.989304 108.0 204.989594 204.0 206.988602 165.0 209.002899 97.0 210.9991 433.0 216.990402 209.0 218.987595 162.0 220.984802 409.0 228.989304 577.0 231.005005 648.0 236.978394 193.0 244.9841 344.0 247.000107 106.0 248.995102 180.0 251.011795 195.0 266.985413 637.0 270.981415 122.0 274.994598 361.0 290.988495 100.0 294.980408 999.0 314.985504 707.0 334.99469 159.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354154 PEPMASS=227.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 14.168 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081045:OMICS_MCL002_delta4b_3HRS_A_LIPID_177_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354154 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354154 SCANS=32615 125.194702 276.0 133.223206 140.0 157.181503 102.0 168.304398 173.0 169.150299 232.0 183.188095 999.0 184.181 355.0 187.145401 347.0 195.029205 68.0 209.170898 398.0 227.206802 687.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354155 PEPMASS=541.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 364.1164 Da; putative annotation: N/A; putative formula: C11H20N6O6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F3_neg_1:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354155 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354155 SCANS=32616 50.387199 116.0 57.033501 171.0 59.012798 244.0 71.012901 216.0 72.656799 121.0 72.992302 629.0 73.028397 340.0 75.007698 326.0 79.9561 166.0 80.963997 323.0 85.028297 270.0 87.007797 307.0 89.023399 120.0 95.048599 167.0 97.027702 159.0 99.007401 178.0 99.044197 241.0 100.890503 135.0 101.0233 228.0 107.049004 192.0 109.028297 215.0 111.0084 154.0 111.044098 207.0 112.039803 139.0 113.023201 184.0 115.038902 173.0 115.919403 161.0 116.927803 280.0 121.065002 150.0 123.044197 328.0 125.022903 190.0 127.039299 255.0 129.055801 127.0 133.065903 149.0 137.060699 227.0 139.039505 159.0 153.666107 154.0 160.840607 213.0 161.059906 151.0 163.076004 163.0 165.091705 166.0 175.037994 142.0 207.067398 141.0 219.207108 999.0 243.103607 160.0 259.320007 144.0 300.122986 143.0 303.139587 174.0 363.113403 164.0 541.18457 549.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354156 PEPMASS=386.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 45.0212 Da; putative annotation: N/A; putative formula: CH3NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090663:D48_12C_KO3_NEG:scan:4973 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354156 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354156 SCANS=32617 52.050499 34.0 54.404999 31.0 59.013401 150.0 66.0345 41.0 70.029503 325.0 71.013603 137.0 73.029297 152.0 89.0243 454.0 94.030403 43.0 100.040398 76.0 101.024399 105.0 112.040398 843.0 113.024597 36.0 119.0354 152.0 124.040703 122.0 130.050903 301.0 131.035095 44.0 137.117706 41.0 142.050903 999.0 142.062805 75.0 149.045395 454.0 154.050797 70.0 160.060898 173.0 220.082901 103.0 232.083099 83.0 250.092804 280.0 340.123505 177.0 341.110413 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354157 PEPMASS=705.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of maltotriose (delta mass: 202.0516 Da; putative annotation: N/A; putative formula: C6H10N4O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL1_neg-milk:scan:4891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354157 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354157 SCANS=32618 69.0327 23.0 73.0298 23.0 97.022598 23.0 113.025002 27.0 141.020706 54.0 143.037292 27.0 161.044495 54.0 167.0327 23.0 171.030502 23.0 179.0625 27.0 183.020203 23.0 191.057602 23.0 195.017395 27.0 201.035202 54.0 207.023193 54.0 209.761993 23.0 213.027206 27.0 221.099899 23.0 225.0439 54.0 237.044006 27.0 242.296005 23.0 243.0513 839.0 244.961197 23.0 245.859497 27.0 246.220993 23.0 249.016296 23.0 255.046906 54.0 273.060303 108.0 285.053802 148.0 303.068604 496.0 309.042999 27.0 327.082092 27.0 333.077209 27.0 345.092285 81.0 363.089508 999.0 387.081787 27.0 405.101593 81.0 423.112 136.0 447.109985 54.0 465.129791 364.0 483.144104 54.0 507.137299 136.0 525.144226 291.0 543.163818 81.0 567.156189 54.0 583.290894 27.0 585.15918 688.0 627.168701 108.0 645.16449 54.0 705.225281 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354158 PEPMASS=525.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354158 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354158 SCANS=32619 57.0336 175.0 59.012798 375.0 69.033501 170.0 71.012802 317.0 72.992104 320.0 73.028603 672.0 75.007797 250.0 78.917702 160.0 81.033798 159.0 83.012604 159.0 83.049103 160.0 85.028503 211.0 87.007797 433.0 87.044197 174.0 97.028397 276.0 99.0075 171.0 99.044197 261.0 109.028503 150.0 109.064697 168.0 111.007698 134.0 111.044197 167.0 113.0233 193.0 113.059303 113.0 116.927597 233.0 121.065002 114.0 123.044403 264.0 125.023598 221.0 125.059898 194.0 135.044098 154.0 137.059998 230.0 149.060196 131.0 149.095398 114.0 150.056 115.0 151.075607 159.0 153.055099 198.0 160.841705 174.0 163.075806 131.0 165.054993 150.0 175.076096 143.0 191.071106 127.0 203.107803 116.0 218.527405 999.0 250.996399 113.0 287.130402 117.0 303.139313 117.0 327.161713 117.0 330.177795 114.0 479.197601 132.0 489.175903 123.0 525.18158 422.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354159 PEPMASS=343.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 84.0481 Da; putative annotation: N/A; putative formula: C5H9O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_11a_NEG:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354159 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354159 SCANS=32620 59.012798 10.0 72.992203 13.0 79.956299 40.0 80.964203 72.0 96.959099 583.0 101.059799 178.0 143.034103 18.0 152.985306 22.0 183.011505 188.0 184.019196 11.0 208.975693 95.0 222.991592 19.0 238.030594 14.0 241.002106 144.0 299.150696 10.0 325.075012 54.0 343.085388 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354160 PEPMASS=376.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glu-Asn (delta mass: 116.0141 Da; putative annotation: N/A; putative formula: C3H5N2OP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002968:N-M5-0803-NEG:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354160 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354160 SCANS=32621 96.012703 167.0 96.017303 112.0 113.037804 333.0 114.019897 182.0 115.003899 61.0 127.052299 803.0 128.037003 999.0 131.044403 522.0 132.034195 491.0 145.061707 69.0 224.072693 85.0 226.043304 471.0 243.062698 622.0 341.059998 105.0 358.093414 862.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354161 PEPMASS=593.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of FRUCTOSE (delta mass: 414.3373 Da; putative annotation: N/A; putative formula: C23H47N2O2P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095805:240417_NEG_B6:scan:6189 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354161 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354161 SCANS=32622 51.132599 106.0 59.014 592.0 71.014297 298.0 78.919296 662.0 79.788101 101.0 80.917099 896.0 83.050598 210.0 85.0298 132.0 89.024902 361.0 100.934097 124.0 101.0243 605.0 112.986 165.0 113.024803 336.0 116.928902 508.0 119.035896 179.0 126.718399 110.0 126.9058 445.0 160.843094 147.0 161.046494 189.0 253.094696 730.0 254.571701 117.0 413.020691 127.0 547.387024 658.0 593.321777 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354162 PEPMASS=439.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 290.0451 Da; putative annotation: N/A; putative formula: C16H2N8O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354162 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354162 SCANS=32623 57.033501 249.0 59.012798 877.0 67.501198 186.0 71.013 719.0 72.992104 714.0 73.028603 332.0 74.472198 209.0 76.802597 183.0 80.964302 342.0 83.012802 285.0 85.028503 684.0 86.023804 255.0 87.007896 958.0 89.023499 339.0 96.959198 999.0 97.028702 197.0 99.007896 395.0 100.039597 323.0 101.023499 305.0 103.919601 226.0 110.060204 205.0 111.007797 304.0 112.039597 461.0 113.023399 763.0 116.927696 469.0 123.044403 185.0 124.039597 422.0 125.023804 298.0 127.039497 255.0 129.0186 299.0 131.034302 187.0 136.039505 204.0 138.055298 269.0 139.039398 297.0 142.0504 186.0 189.091904 231.0 201.091599 228.0 201.128403 192.0 203.107498 224.0 210.268005 307.0 210.279205 284.0 219.139404 191.0 245.119003 209.0 303.507599 250.0 395.099487 413.0 438.073792 185.0 438.110687 423.0 439.050415 358.0 439.089386 733.0 439.128906 428.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354163 PEPMASS=591.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 250.1215 Da; putative annotation: N/A; putative formula: C15H22O-1S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:6125 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354163 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354163 SCANS=32624 158.693298 25.0 173.540894 443.0 178.512299 25.0 249.112595 123.0 300.134186 29.0 383.145813 86.0 411.165314 234.0 421.056885 51.0 429.175903 999.0 430.177185 57.0 439.065308 147.0 440.071991 44.0 465.084198 33.0 471.192413 31.0 515.10907 41.0 523.218201 118.0 531.207886 51.0 545.201782 109.0 555.09198 106.0 568.133972 64.0 568.633118 37.0 569.130371 35.0 573.104675 259.0 574.106873 89.0 575.119873 134.0 575.621826 90.0 581.539612 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354164 PEPMASS=284.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Glucose 6-phosphate (delta mass: 24.987 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354164 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354164 SCANS=32625 55.559898 16.0 59.012501 307.0 60.454102 17.0 71.446404 18.0 73.028 19.0 79.955902 61.0 80.963799 275.0 85.196404 18.0 85.6381 18.0 96.958603 999.0 96.964996 35.0 99.223396 21.0 101.023102 86.0 124.038902 45.0 126.018303 201.0 138.969803 24.0 162.896301 21.0 180.979996 119.0 203.994995 28.0 204.065399 29.0 205.975693 129.0 241.002197 168.0 262.444397 21.0 284.008911 368.0 284.096497 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354165 PEPMASS=479.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 316.1312 Da; putative annotation: N/A; putative formula: C18H20O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354165 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354165 SCANS=32626 57.033501 162.0 59.012798 549.0 69.033501 162.0 71.012901 305.0 72.992302 332.0 73.028397 515.0 75.007797 332.0 85.028503 355.0 87.007599 461.0 95.049202 207.0 97.028503 326.0 97.064598 178.0 99.007103 181.0 99.044197 376.0 101.023399 330.0 107.049202 218.0 109.027901 190.0 110.023598 241.0 111.044403 200.0 111.259499 168.0 112.984703 390.0 113.023598 228.0 116.926697 163.0 121.064598 200.0 123.043999 370.0 126.251404 159.0 137.060196 388.0 138.055603 210.0 139.039505 219.0 147.080994 209.0 149.061096 220.0 153.054596 182.0 163.076294 203.0 164.187897 196.0 175.075806 207.0 179.071198 207.0 195.064804 236.0 218.800095 627.0 218.826904 817.0 221.044296 170.0 256.135712 150.0 271.098297 217.0 287.095703 171.0 303.144196 248.0 315.126892 197.0 385.145111 163.0 433.191101 323.0 441.179901 170.0 447.170105 162.0 479.164307 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354166 PEPMASS=570.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 311.2831 Da; putative annotation: N/A; putative formula: C19H37NO2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:uninfected_LI_B_Nov_m34:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354166 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354166 SCANS=32627 57.029598 38.0 59.008701 60.0 68.989998 39.0 69.698196 63.0 71.008499 21.0 78.954803 999.0 79.953102 238.0 80.961502 86.0 83.046402 37.0 89.021698 35.0 96.959198 378.0 96.968597 152.0 106.979698 45.0 111.955498 21.0 124.0065 267.0 137.000305 20.0 140.010895 23.0 152.995102 554.0 168.042404 129.0 171.006104 44.0 179.011093 68.0 183.102097 142.0 214.047806 38.0 224.069 134.0 241.012299 84.0 242.079605 71.0 255.233002 148.0 267.196594 575.0 268.199585 137.0 269.209808 21.0 283.264191 152.0 284.267609 52.0 295.229095 30.0 296.617188 149.0 297.117706 52.0 453.299713 48.0 492.270691 87.0 501.324188 236.0 502.3302 74.0 503.337189 171.0 504.340698 35.0 508.34549 102.0 509.34729 35.0 510.28421 176.0 511.286987 39.0 514.28363 23.0 520.303528 48.0 568.333191 95.0 569.319885 213.0 570.315796 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354167 PEPMASS=368.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 162.0357 Da; putative annotation: N/A; putative formula: C6H12OP2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL2_neg-rf:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354167 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354167 SCANS=32628 59.0149 128.0 61.9814 128.0 89.027397 109.0 101.036797 109.0 132.044296 109.0 137.091599 109.0 145.041306 109.0 160.033798 128.0 162.054504 255.0 177.079605 109.0 188.042694 109.0 188.922501 109.0 199.039597 109.0 206.041794 999.0 218.051605 109.0 248.966705 109.0 252.096497 109.0 261.164886 109.0 280.125702 109.0 298.99939 109.0 341.230499 109.0 349.964508 109.0 350.075012 109.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354168 PEPMASS=547.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of RAFFINOSE (delta mass: 43.9821 Da; putative annotation: N/A; putative formula: CHP) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354168 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354168 SCANS=32629 95.950401 127.0 113.022499 98.0 132.020996 125.0 133.029999 256.0 135.050003 78.0 161.024506 552.0 164.050201 169.0 165.299896 61.0 179.035706 95.0 179.5159 93.0 184.030807 68.0 209.048706 103.0 209.646393 122.0 209.796494 66.0 221.046799 88.0 223.058701 366.0 223.800598 88.0 265.077301 71.0 300.411987 49.0 322.935303 61.0 323.07901 999.0 323.679596 59.0 324.08139 103.0 328.107208 100.0 340.092102 115.0 351.141907 171.0 381.023193 49.0 462.37561 64.0 462.5112 76.0 503.157196 191.0 545.097595 85.0 547.140381 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354169 PEPMASS=489.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""1,6-ANHYDRO-B-GLUCOSE"" (delta mass: 328.1168 Da; putative annotation: N/A; putative formula: C16H24O3S2)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:184 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354169 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354169 SCANS=32630 57.0336 119.0 59.012901 643.0 69.0336 212.0 71.013 315.0 72.992104 361.0 73.028603 364.0 75.007896 177.0 78.985199 169.0 83.049202 170.0 85.028603 342.0 87.007896 365.0 87.043999 169.0 93.033699 109.0 95.0495 194.0 97.028702 288.0 99.007797 165.0 99.044296 137.0 101.023903 222.0 104.946701 110.0 107.049599 164.0 109.0653 179.0 111.007896 97.0 111.044403 223.0 112.039497 123.0 113.023598 165.0 113.0606 125.0 115.003098 143.0 115.039597 264.0 121.065201 233.0 123.044296 151.0 124.039398 125.0 125.0242 149.0 125.059998 196.0 135.044098 146.0 137.060303 233.0 138.055695 116.0 139.0392 159.0 143.034195 127.0 149.061493 106.0 151.075897 163.0 153.056107 125.0 163.075195 140.0 205.120697 99.0 219.102402 104.0 224.837204 143.0 401.1763 164.0 409.11261 125.0 445.166595 196.0 471.150085 184.0 489.159912 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354170 PEPMASS=902.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 723.6384 Da; putative annotation: N/A; putative formula: C45H81N5O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K2_neg2_BR1:scan:12595 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354170 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354170 SCANS=32631 70.612801 67.0 71.012199 67.0 89.022903 174.0 90.980904 13.0 95.190498 53.0 101.023003 70.0 109.799599 14.0 113.023003 45.0 115.3862 13.0 119.033699 136.0 131.034103 24.0 136.189407 14.0 143.033798 30.0 161.044403 35.0 179.055099 126.0 196.490204 17.0 219.866699 14.0 223.747894 14.0 383.353302 24.0 399.04129 15.0 407.804993 18.0 438.395813 276.0 503.896698 20.0 566.719421 19.0 676.624878 27.0 694.634827 49.0 856.688721 999.0 856.814819 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354171 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Arabinonic acid (delta mass: 202.0749 Da; putative annotation: N/A; putative formula: C11H10N2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1465:QC7_MSMS_300_600:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354171 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354171 SCANS=32632 55.0186 118.0 56.078499 49.0 56.291 58.0 57.0345 76.0 59.013699 457.0 61.8993 53.0 71.013901 999.0 72.993103 354.0 75.009003 649.0 83.553703 53.0 85.0298 342.0 87.009201 143.0 93.045898 61.0 95.014198 66.0 95.5522 56.0 110.675598 60.0 113.025398 110.0 165.040695 62.0 306.976715 65.0 319.923187 64.0 351.553101 65.0 367.11499 133.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354172 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 122.0738 Da; putative annotation: N/A; putative formula: C8H10O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S73_neg_1:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354172 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354172 SCANS=32633 52.75 132.0 57.0336 174.0 59.012901 230.0 71.012901 189.0 71.048698 170.0 72.991699 146.0 73.028603 195.0 85.028603 266.0 87.008102 299.0 91.455101 119.0 95.0494 144.0 97.028603 151.0 97.064697 169.0 99.043999 310.0 111.044502 319.0 112.223396 132.0 113.023598 249.0 121.065201 148.0 123.044197 333.0 125.060097 261.0 135.045105 133.0 137.060593 220.0 139.039703 238.0 139.075806 134.0 153.055298 270.0 155.069901 144.0 163.076599 197.0 165.054993 125.0 165.090698 171.0 177.093796 154.0 179.071503 181.0 189.091904 213.0 191.070694 152.0 191.1082 189.0 205.085907 166.0 221.0681 252.0 237.078293 135.0 251.093094 140.0 252.252197 131.0 269.133911 142.0 269.611694 127.0 295.117401 264.0 313.092194 352.0 313.129608 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354173 PEPMASS=311.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 148.0887 Da; putative annotation: N/A; putative formula: C10H12O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092221:LUX_SW_SEP_05917_neg:scan:3624 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354173 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354173 SCANS=32634 57.0341 96.0 59.013401 239.0 71.050003 89.0 72.992798 78.0 73.029198 121.0 83.050003 63.0 85.029404 80.0 87.008797 122.0 87.044998 54.0 99.044998 58.0 109.065598 58.0 111.044998 62.0 115.040001 72.0 123.081497 161.0 125.0606 68.0 135.081406 74.0 137.060501 78.0 137.097 63.0 139.076401 72.0 141.055695 56.0 149.096802 60.0 151.076401 66.0 153.092102 80.0 161.097107 61.0 163.112793 62.0 165.091904 117.0 174.955994 65.0 177.128296 54.0 179.107697 110.0 179.144104 220.0 181.086899 60.0 193.123306 79.0 205.123398 394.0 207.102493 62.0 221.117905 58.0 223.0979 78.0 223.134003 470.0 231.139008 97.0 237.113205 934.0 249.113098 263.0 249.149506 238.0 267.12381 697.0 267.160004 302.0 293.103912 120.0 293.139404 149.0 311.095795 137.0 311.1138 925.0 311.149994 999.0 311.168304 134.0 311.185913 59.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354174 PEPMASS=405.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 180.1174 Da; putative annotation: N/A; putative formula: C10H17N2O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10255 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354174 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354174 SCANS=32635 56.3489 95.0 57.034401 211.0 59.013599 400.0 71.014 208.0 75.008499 332.0 85.029198 424.0 87.008499 143.0 96.960197 228.0 113.024399 406.0 116.928596 400.0 152.055801 96.0 167.143204 112.0 178.287003 114.0 180.997696 103.0 202.369507 104.0 224.0616 293.0 224.563507 163.0 225.060303 112.0 343.195312 234.0 351.165588 306.0 352.169189 117.0 405.185913 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354175 PEPMASS=906.618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 757.5721 Da; putative annotation: N/A; putative formula: C43H75N5O6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000085143:vehicle_LI_A_Nov_m3:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354175 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354175 SCANS=32636 69.524597 536.0 70.008202 47.0 71.0084 999.0 72.9879 97.0 73.024498 99.0 78.954803 955.0 83.010201 99.0 85.0261 203.0 87.005997 254.0 89.021599 661.0 93.825996 47.0 97.028603 79.0 101.023499 511.0 110.9842 76.0 113.010002 56.0 113.023499 326.0 115.9198 213.0 116.919502 63.0 116.927498 718.0 117.927803 71.0 119.034103 74.0 131.034103 50.0 141.018005 47.0 143.0336 93.0 152.994995 124.0 161.044998 75.0 179.056 193.0 179.742203 50.0 181.026993 74.0 232.931595 63.0 237.223007 75.0 255.233093 440.0 256.235809 283.0 280.264313 79.0 283.263885 665.0 284.266998 353.0 407.258087 71.0 433.273987 78.0 437.266602 216.0 438.268188 268.0 439.267395 62.0 452.291687 64.0 465.297791 311.0 466.300598 240.0 531.394409 55.0 680.540771 86.0 698.556519 251.0 860.612488 903.0 861.617188 421.0 862.622314 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354176 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Rubranoside A (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087711:AM_9RF16362_NEG:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354176 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354176 SCANS=32637 59.012699 74.0 67.633598 23.0 71.012703 124.0 72.991699 10.0 73.028297 29.0 83.012703 16.0 85.028397 35.0 87.0075 14.0 89.0233 65.0 97.005402 11.0 99.007797 12.0 101.0233 133.0 113.0233 57.0 119.033798 30.0 165.054199 25.0 195.065399 12.0 343.1539 12.0 358.142303 68.0 359.151794 11.0 373.165802 64.0 376.152893 76.0 391.176514 744.0 538.203186 11.0 553.229675 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354177 PEPMASS=539.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T10_Final:scan:9257 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354177 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354177 SCANS=32638 50.695202 50.0 51.529301 47.0 59.013 76.0 61.987598 133.0 66.685501 48.0 66.704597 54.0 67.070297 48.0 67.495903 53.0 71.013298 81.0 72.022697 55.0 87.556702 55.0 89.023903 57.0 101.024399 57.0 112.985497 156.0 123.008698 117.0 124.016502 99.0 125.024399 70.0 129.076096 55.0 151.003601 56.0 161.097397 59.0 169.014297 254.0 183.4814 53.0 195.066605 68.0 199.447998 67.0 301.000397 78.0 330.146912 96.0 331.154999 999.0 332.158813 152.0 361.166107 128.0 423.343994 55.0 429.822693 64.0 493.204102 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354178 PEPMASS=683.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 493.083 Da; putative annotation: N/A; putative formula: C17H15N7O11) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS265:Person28_blood_youth_NEG:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354178 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354178 SCANS=32639 282.070007 34.0 282.073608 36.0 282.077087 27.0 300.078186 35.0 300.082092 43.0 300.08609 37.0 306.068512 24.0 306.072601 37.0 306.076599 39.0 306.080688 30.0 332.049896 42.0 332.054504 52.0 332.05899 46.0 332.063599 27.0 334.062408 51.0 334.066986 78.0 334.071594 83.0 334.076202 62.0 334.080811 30.0 366.032501 51.0 366.037811 86.0 366.042999 99.0 366.048309 80.0 366.053589 43.0 510.073914 37.0 510.082611 78.0 510.091309 109.0 510.100006 106.0 510.108704 72.0 510.117401 31.0 611.106628 23.0 611.117981 75.0 611.129517 142.0 611.14093 180.0 611.152283 162.0 611.163696 100.0 611.175171 39.0 621.105774 36.0 621.117493 59.0 621.129211 66.0 621.14093 52.0 621.152588 28.0 639.097778 113.0 639.109985 398.0 639.122314 771.0 639.134521 999.0 639.146729 913.0 639.158875 578.0 639.171082 227.0 639.183289 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354179 PEPMASS=283.855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 7-Bromo-6-chloro-7-deazapurine (delta mass: 53.9421 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087018:Exp_Blank_A_1_NEG_C18:scan:14733 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354179 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354179 SCANS=32640 61.988098 95.0 66.686501 58.0 125.872597 263.0 134.894897 58.0 160.636902 58.0 175.137802 57.0 178.283005 73.0 184.876801 82.0 197.439499 54.0 199.007996 72.0 199.899002 174.0 202.8871 104.0 214.701706 60.0 217.865997 392.0 220.851898 185.0 229.909698 189.0 230.919205 63.0 237.853699 72.0 247.876801 999.0 265.182587 77.0 283.191895 85.0 283.230713 70.0 283.264496 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354180 PEPMASS=429.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.1156 Da; putative annotation: N/A; putative formula: C14H18O5) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_2D_F6_neg_1:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354180 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354180 SCANS=32641 56.8316 146.0 57.033699 189.0 59.012901 489.0 64.769302 129.0 68.327003 131.0 71.012802 327.0 72.992104 466.0 73.028503 380.0 75.007896 229.0 82.3909 141.0 85.028397 435.0 87.008003 482.0 87.044197 214.0 89.0233 187.0 95.049896 131.0 97.028603 288.0 99.043999 287.0 101.023399 257.0 109.065002 167.0 111.044098 298.0 113.023399 256.0 115.039101 135.0 121.065598 193.0 125.0597 239.0 129.018204 128.0 137.059204 201.0 139.039597 213.0 147.044601 170.0 149.059998 199.0 151.076904 141.0 163.076294 195.0 165.055206 154.0 167.071304 134.0 175.074707 165.0 189.092499 184.0 193.086502 132.0 197.081497 132.0 207.102493 141.0 219.101898 207.0 219.375397 999.0 231.102005 241.0 233.116806 146.0 261.113708 140.0 265.109802 145.0 303.159485 138.0 365.158905 135.0 383.172302 174.0 393.15799 171.0 429.140594 455.0 429.184814 577.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354181 PEPMASS=370.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of OCTOPAMINE (delta mass: 218.2335 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088041:20_Schmitt_Kopplin_A5M_Neg_MS2_3_28_07_2021:scan:3845 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354181 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354181 SCANS=32642 61.9874 143.0 87.686897 143.0 94.680801 143.0 157.089294 143.0 158.129501 143.0 169.154205 143.0 169.438293 143.0 179.474197 143.0 199.042099 143.0 221.080994 143.0 235.245697 143.0 238.227203 143.0 266.253204 143.0 276.247192 143.0 279.230011 143.0 280.252289 143.0 297.244812 285.0 306.304504 143.0 308.300812 143.0 308.302612 143.0 308.309692 285.0 308.327606 143.0 311.033691 143.0 311.1651 143.0 317.129791 143.0 320.241089 143.0 323.226288 143.0 324.258209 285.0 324.263702 428.0 325.286102 143.0 352.292999 999.0 352.296814 428.0 352.302612 714.0 352.714386 143.0 355.196686 143.0 358.458099 143.0 370.1474 143.0 370.226013 143.0 370.233795 143.0 370.257385 285.0 370.267212 143.0 370.284912 143.0 370.286804 143.0 370.29071 143.0 370.298615 999.0 370.30249 856.0 370.306488 856.0 370.312286 143.0 370.316315 714.0 370.324097 285.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354182 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 218.1312 Da; putative annotation: N/A; putative formula: C14H18O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_076:scan:3475 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354182 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354182 SCANS=32643 57.0336 771.0 59.012901 999.0 71.012901 213.0 71.049004 318.0 72.992104 374.0 73.028397 504.0 75.0075 137.0 83.049301 218.0 85.028397 280.0 85.065399 138.0 87.007599 532.0 87.0439 475.0 97.028503 211.0 97.064903 282.0 99.043503 315.0 99.080399 155.0 109.064697 225.0 111.0439 209.0 111.080002 220.0 113.023598 206.0 113.059502 183.0 121.064697 160.0 123.080101 225.0 125.023804 200.0 125.0588 268.0 125.095001 150.0 135.0802 204.0 137.096893 233.0 139.0755 160.0 141.091705 188.0 147.079102 137.0 149.097702 152.0 153.089905 238.0 163.110992 213.0 167.072601 154.0 167.104904 160.0 179.072098 159.0 179.1064 173.0 191.107697 158.0 205.121597 139.0 205.159393 244.0 207.1008 147.0 217.117996 141.0 231.1754 367.0 249.187897 224.0 275.160797 194.0 293.170105 188.0 319.191101 159.0 337.203888 223.0 381.1922 253.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354183 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Quinovose (delta mass: 96.0206 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354183 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354183 SCANS=32644 55.020699 204.0 57.0354 52.0 59.013199 317.0 65.039597 166.0 73.029503 176.0 81.034203 186.0 83.012299 63.0 85.028702 444.0 85.033401 63.0 87.047997 128.0 99.008003 68.0 99.044998 137.0 111.008202 434.0 113.0271 146.0 123.041901 610.0 124.0158 153.0 125.023201 999.0 143.034195 945.0 143.1147 329.0 167.0345 666.0 185.0466 280.0 199.060898 291.0 241.080505 320.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354184 PEPMASS=827.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Melibiose - 30.0 eV (delta mass: 486.1542 Da; putative annotation: N/A; putative formula: C27H34S4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354184 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354184 SCANS=32645 221.065994 148.0 281.087585 71.0 323.088806 127.0 545.174072 199.0 665.212524 494.0 707.22937 189.0 805.338928 161.0 827.221924 183.0 827.268311 999.0 827.322571 387.0 827.420105 326.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354185 PEPMASS=433.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 240.1519 Da; putative annotation: N/A; putative formula: C10H20N6O-1S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_060:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354185 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354185 SCANS=32646 57.033401 634.0 59.012699 999.0 69.0336 180.0 71.012497 153.0 71.049103 213.0 72.991699 324.0 73.028198 372.0 80.964302 156.0 83.049103 243.0 85.028 267.0 87.007301 495.0 87.0438 204.0 95.048698 223.0 97.027901 253.0 97.064903 201.0 99.044601 202.0 100.932503 116.0 109.064003 253.0 111.043701 279.0 113.023399 178.0 115.0383 119.0 121.065102 123.0 123.043999 153.0 123.080399 186.0 125.058899 289.0 127.038498 128.0 135.080795 189.0 137.059601 153.0 137.096603 210.0 139.075897 178.0 147.081406 119.0 149.095596 139.0 151.075195 152.0 161.098602 118.0 163.074402 115.0 163.1091 137.0 177.089203 176.0 179.105698 122.0 187.111603 123.0 191.106705 148.0 213.126999 117.0 239.136002 117.0 257.148193 115.0 257.19751 119.0 283.169891 152.0 327.192688 163.0 345.198486 334.0 371.185394 134.0 389.188507 191.0 433.182587 316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354186 PEPMASS=878.624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 699.5679 Da; putative annotation: N/A; putative formula: C41H73N5O4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:486_SPC-WM_n:scan:7132 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354186 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354186 SCANS=32647 76.203796 60.0 82.632896 63.0 87.517502 61.0 89.023697 637.0 101.023804 584.0 104.621101 61.0 108.334503 68.0 109.169197 66.0 113.023598 207.0 119.034103 185.0 120.626801 75.0 124.067802 59.0 131.035202 72.0 161.0439 91.0 212.242996 548.0 281.24649 67.0 305.043915 157.0 337.311005 100.0 365.342987 999.0 422.402496 72.0 432.572601 81.0 642.789185 80.0 660.625671 260.0 662.639587 101.0 679.403381 72.0 780.995422 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354187 PEPMASS=447.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-Ketogluconic acid (delta mass: 254.2243 Da; putative annotation: N/A; putative formula: C16H30O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T13_Final:scan:11320 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354187 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354187 SCANS=32648 51.897202 51.0 59.0131 133.0 59.299801 57.0 59.318298 57.0 61.987598 135.0 65.782402 53.0 67.705101 60.0 69.830101 53.0 70.404999 52.0 71.013199 181.0 73.036797 63.0 81.652802 80.0 89.024002 275.0 91.039703 200.0 91.913696 88.0 100.4431 77.0 101.024101 88.0 108.241203 58.0 113.024399 59.0 125.0243 102.0 146.961304 125.0 171.1026 149.0 174.955994 971.0 175.029999 64.0 180.782196 72.0 223.4944 72.0 242.943497 217.0 254.151093 72.0 255.030594 75.0 265.463287 73.0 276.253387 73.0 283.097198 104.0 300.027496 292.0 301.034912 297.0 308.122009 71.0 309.207214 293.0 327.217499 999.0 328.221405 218.0 340.877106 69.0 347.582214 77.0 357.911804 76.0 443.248505 75.0 447.095093 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354188 PEPMASS=417.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 105.9821 Da; putative annotation: N/A; putative formula: C2H3O3P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS865:neg_SEG15_Ac.mi._1-D,7_01_16843:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354188 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354188 SCANS=32649 62.998402 48.0 72.627098 34.0 83.051498 74.0 92.686203 36.0 101.874802 52.0 106.305298 44.0 108.019897 84.0 109.032799 65.0 115.051498 55.0 121.016502 81.0 128.046402 61.0 137.060501 42.0 139.417496 47.0 141.100296 78.0 151.059204 58.0 151.599792 48.0 152.016296 139.0 163.041199 66.0 163.469604 70.0 172.111694 55.0 173.682602 37.0 183.992203 61.0 190.060104 68.0 195.900101 40.0 198.9077 74.0 199.013504 999.0 200.000504 50.0 200.399994 40.0 203.058807 48.0 212.139999 36.0 213.999695 102.0 220.806396 36.0 224.134506 48.0 231.054504 63.0 231.148804 66.0 233.0737 61.0 234.126801 44.0 235.042496 61.0 237.001907 82.0 241.056107 34.0 245.007401 118.0 258.999603 40.0 261.022491 45.0 265.574188 34.0 305.121796 58.0 311.122192 74.0 317.781189 37.0 323.123291 53.0 384.608307 42.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354189 PEPMASS=393.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONOLACTONE (delta mass: 218.1677 Da; putative annotation: N/A; putative formula: C15H22O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_058:scan:3580 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354189 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354189 SCANS=32650 55.017899 415.0 57.033501 655.0 59.012901 999.0 69.3218 129.0 71.013199 204.0 71.049202 347.0 72.991798 459.0 73.028397 492.0 83.0494 281.0 85.028397 371.0 87.0075 449.0 96.9599 229.0 97.028702 248.0 97.065002 169.0 109.0644 213.0 111.043503 297.0 111.080101 176.0 113.059799 197.0 116.928398 157.0 123.043701 176.0 123.080902 215.0 133.066605 144.0 137.060104 164.0 137.095795 289.0 139.037704 177.0 139.076401 254.0 147.116104 142.0 149.097198 222.0 151.0755 215.0 153.090698 189.0 177.092499 230.0 177.128098 173.0 217.161499 146.0 229.158203 201.0 243.174194 342.0 287.204193 207.0 305.187988 207.0 331.183014 185.0 349.195892 425.0 386.244385 140.0 393.185211 334.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354190 PEPMASS=848.639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 669.5828 Da; putative annotation: N/A; putative formula: C40H80NO4P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:738_SFG-GM_n:scan:6116 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354190 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354190 SCANS=32651 89.023499 999.0 101.023598 829.0 104.744202 125.0 109.001099 103.0 113.023201 334.0 113.898697 95.0 113.971703 114.0 119.033798 334.0 129.718796 114.0 143.034805 156.0 179.055496 161.0 305.039215 395.0 323.332306 138.0 340.327911 123.0 396.998291 107.0 448.390808 121.0 632.599182 657.0 759.253296 152.0 771.957886 110.0 812.668823 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354191 PEPMASS=844.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.5473 Da; putative annotation: N/A; putative formula: C38H67N9O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:758_SFG-WM_n:scan:6655 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354191 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354191 SCANS=32652 78.957802 60.0 85.028198 79.0 87.007797 61.0 89.023499 999.0 90.026497 85.0 101.023399 829.0 102.026497 116.0 113.0233 464.0 114.026703 131.0 115.922203 50.0 119.033699 257.0 130.890594 45.0 131.033798 49.0 152.994995 137.0 161.045395 79.0 162.048294 46.0 281.248108 59.0 283.263885 127.0 305.035187 163.0 337.309113 83.0 339.324799 74.0 415.325104 56.0 636.618103 106.0 679.213013 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354192 PEPMASS=459.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Curcumin (delta mass: 92.0315 Da; putative annotation: N/A; putative formula: H4N4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000091496:neg-RW:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354192 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354192 SCANS=32653 59.012199 164.0 61.9865 127.0 71.012398 99.0 72.9916 203.0 79.065002 61.0 85.027702 67.0 87.126404 61.0 89.023003 203.0 91.797699 125.0 91.802902 79.0 95.012497 56.0 101.023102 165.0 109.028198 86.0 113.022903 126.0 114.846901 61.0 119.034203 65.0 121.028397 120.0 121.508698 78.0 121.665199 52.0 121.701202 54.0 123.044098 81.0 134.036102 403.0 135.043503 197.0 137.023193 113.0 149.059402 124.0 150.031204 137.0 151.039001 604.0 160.015396 481.0 161.023804 120.0 161.043503 58.0 175.038895 999.0 175.381104 54.0 181.529495 61.0 193.050201 621.0 197.044006 75.0 209.117996 99.0 214.924698 74.0 253.071198 405.0 297.098907 139.0 459.150085 185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354193 PEPMASS=558.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Galactitol - 30.0 eV (delta mass: 377.132 Da; putative annotation: N/A; putative formula: C15H23NO10) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083264:18502_NEG:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354193 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354193 SCANS=32654 83.013496 376.0 83.049797 38.0 85.029297 126.0 87.008499 38.0 89.024101 132.0 99.008698 19.0 99.0448 36.0 99.725098 18.0 100.040298 166.0 101.024399 488.0 101.576797 16.0 109.029602 20.0 112.040703 105.0 112.928299 19.0 113.024597 82.0 115.0401 32.0 119.035103 389.0 124.040703 21.0 127.032402 18.0 127.040298 184.0 128.035797 29.0 131.0354 96.0 140.035599 117.0 142.039902 33.0 142.050995 999.0 143.0354 119.0 145.050797 295.0 153.921204 20.0 159.058899 19.0 160.061905 20.0 161.046295 84.0 163.061203 128.0 178.145905 18.0 179.056198 162.0 188.056503 20.0 202.072205 521.0 205.071899 157.0 220.083206 143.0 221.065704 25.0 234.529694 19.0 247.084702 19.0 262.093109 314.0 314.706787 19.0 348.129791 224.0 351.130798 399.0 408.150513 336.0 446.483398 20.0 511.027191 18.0 558.294189 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354194 PEPMASS=553.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Austdiol (delta mass: 318.1312 Da; putative annotation: N/A; putative formula: C14H22O8) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:MS80_OLD_NEG:scan:3611 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354194 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354194 SCANS=32655 54.577999 19.0 59.012501 101.0 70.538902 19.0 71.012398 86.0 85.028099 18.0 89.0233 17.0 89.038399 16.0 93.033302 42.0 101.023003 32.0 109.064499 15.0 117.0243 11.0 117.033096 645.0 117.041702 17.0 119.048698 346.0 121.027901 40.0 121.0644 37.0 123.0439 26.0 133.064896 58.0 145.016098 16.0 145.028107 999.0 149.022995 19.0 151.074905 21.0 160.943497 12.0 161.047195 12.0 161.058899 54.0 163.038803 252.0 164.045807 14.0 165.054596 18.0 167.033707 38.0 177.054993 54.0 179.070297 17.0 205.050201 51.0 209.044006 11.0 235.060196 50.0 265.070892 90.0 313.129395 39.0 325.095093 12.0 343.138306 17.0 357.122803 21.0 377.144196 67.0 389.144806 106.0 407.158905 44.0 459.166199 16.0 475.178009 11.0 491.194397 343.0 503.156311 59.0 505.18399 13.0 523.182617 72.0 535.183472 138.0 553.170776 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354195 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 138.0679 Da; putative annotation: N/A; putative formula: C8H10O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F1_neg_1:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354195 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354195 SCANS=32656 57.0336 139.0 59.012798 206.0 71.012802 204.0 71.049103 100.0 72.992203 340.0 73.028603 245.0 75.007599 120.0 78.958099 148.0 85.028503 236.0 87.007896 387.0 95.049202 105.0 97.028503 182.0 99.043999 118.0 101.023499 168.0 103.002899 92.0 109.028099 127.0 109.064598 97.0 111.043999 160.0 113.023201 163.0 113.059196 121.0 121.064598 134.0 123.044098 145.0 125.0233 126.0 125.0336 91.0 125.059998 223.0 127.0392 146.0 135.080002 100.0 137.059692 161.0 137.096893 91.0 139.075806 143.0 149.059692 114.0 151.076294 107.0 153.055099 139.0 153.090805 100.0 163.075607 167.0 165.090607 90.0 169.050797 93.0 181.086197 156.0 207.102707 89.0 219.222198 526.0 247.130402 355.0 257.113586 240.0 269.101898 125.0 287.108612 230.0 295.094086 110.0 303.159485 136.0 313.092407 239.0 331.063995 180.0 331.102112 999.0 331.14151 469.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354196 PEPMASS=231.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Provitamin C - 30.0 eV (delta mass: 38.0151 Da; putative annotation: N/A; putative formula: C3H2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P24_NEG:scan:448 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354196 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354196 SCANS=32657 55.017502 68.0 57.0331 101.0 59.012501 153.0 69.033203 64.0 70.949303 59.0 71.012398 66.0 71.048798 71.0 72.991699 38.0 73.028198 35.0 81.033096 107.0 83.012497 145.0 83.048897 75.0 84.173798 23.0 85.028 71.0 96.0411 27.0 97.028099 37.0 97.064499 79.0 99.007401 73.0 99.0438 103.0 99.080101 66.0 109.027901 104.0 111.007301 60.0 113.023201 120.0 115.038803 27.0 123.043503 46.0 125.022697 98.0 125.059303 496.0 127.002197 387.0 127.038399 28.0 128.033493 26.0 129.037506 44.0 139.038193 95.0 143.0336 117.0 143.069901 334.0 151.038696 94.0 151.902298 24.0 159.065308 25.0 169.012695 51.0 169.049301 331.0 187.0242 186.0 187.060394 244.0 203.054901 35.0 213.039795 230.0 231.050293 999.0 231.099396 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354197 PEPMASS=338.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 169.2552 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000081894:OMICS_MMVE003_MOCK_12HRS_1_Lipid_016_NEG_23Nov16_Precious_HSS-T3_A924:scan:3868 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354197 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354197 SCANS=32658 111.109001 139.0 147.066101 83.0 169.060303 80.0 175.037292 316.0 235.219101 118.0 239.271698 136.0 264.211914 199.0 283.3909 241.0 293.311096 459.0 294.464905 328.0 320.30719 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354198 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucoheptonic acid (delta mass: 228.0793 Da; putative annotation: N/A; putative formula: C7H12N6OS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354198 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354198 SCANS=32659 57.033501 172.0 59.012901 395.0 71.012802 280.0 72.991997 539.0 73.028603 332.0 75.007698 279.0 81.033302 123.0 83.049202 160.0 85.028503 315.0 87.007797 398.0 97.028397 317.0 99.007401 167.0 99.044098 171.0 101.023598 166.0 109.064796 116.0 110.024002 135.0 111.0439 203.0 113.023598 161.0 116.927399 171.0 121.065002 197.0 123.044098 268.0 125.023804 210.0 125.059898 223.0 125.871803 131.0 127.039001 132.0 133.065399 124.0 135.044006 162.0 137.059799 122.0 139.039307 124.0 149.059799 184.0 151.075607 259.0 153.055298 204.0 163.076294 122.0 175.075897 120.0 177.055206 172.0 187.113693 131.0 215.107605 119.0 225.757797 212.0 227.107895 156.0 245.081299 116.0 253.123199 129.0 301.11261 136.0 303.129089 122.0 303.163788 128.0 333.133911 128.0 377.127289 168.0 409.147705 151.0 421.115601 135.0 453.133514 879.0 453.1875 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354199 PEPMASS=267.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Glucuronolactone - 40.0 eV (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-1-E158_IR002_093:scan:5414 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354199 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354199 SCANS=32660 50.6623 60.0 50.990101 65.0 59.012199 319.0 67.146599 80.0 71.012199 200.0 75.007301 160.0 76.373199 74.0 85.027901 362.0 87.007202 185.0 88.979897 85.0 91.047401 77.0 95.012802 144.0 105.017799 397.0 113.022598 191.0 129.545898 81.0 152.138901 77.0 198.937607 103.0 215.692001 99.0 230.812607 83.0 244.060104 99.0 256.755005 84.0 257.96759 89.0 267.072906 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354200 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 6-Hydroxy-2-methylindole (delta mass: 4.9789 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088661:BLANK_4:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354200 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354200 SCANS=32661 51.068501 91.0 51.164001 104.0 51.264801 90.0 60.0144 102.0 70.698196 101.0 88.393303 95.0 92.026299 153.0 108.021202 200.0 113.128304 98.0 125.890099 123.0 136.016296 999.0 146.052002 98.0 146.6698 99.0 151.039001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354201 PEPMASS=475.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Lactobionic acid (delta mass: 118.0344 Da; putative annotation: N/A; putative formula: C8H7O-1P) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354201 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354201 SCANS=32662 53.6273 154.0 57.033798 259.0 59.012798 652.0 69.033302 154.0 71.012703 467.0 71.0494 159.0 71.393097 150.0 72.991898 475.0 73.028503 881.0 75.007599 518.0 77.552696 151.0 83.049103 313.0 85.028397 605.0 87.007797 734.0 87.044197 231.0 95.0495 241.0 97.028198 313.0 99.044098 436.0 101.0233 489.0 109.028503 267.0 111.0075 222.0 111.044197 209.0 113.023399 345.0 113.059898 234.0 117.018402 153.0 119.049004 153.0 121.064903 199.0 123.043999 298.0 125.059601 213.0 127.039299 261.0 135.080307 252.0 137.059601 318.0 139.038696 182.0 139.074905 186.0 151.039093 206.0 151.0755 336.0 153.054596 242.0 161.094604 177.0 162.837402 167.0 165.053207 156.0 179.070602 252.0 189.091797 171.0 201.089996 172.0 205.0896 169.0 219.559006 999.0 272.293213 162.0 303.146515 222.0 439.161987 259.0 457.156006 167.0 475.164886 638.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354202 PEPMASS=943.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 764.2224 Da; putative annotation: N/A; putative formula: C34H36N8O11S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354202 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354202 SCANS=32663 71.012901 302.0 75.053001 116.0 85.028503 397.0 85.768799 123.0 87.007698 506.0 89.023499 477.0 92.251404 129.0 95.105499 127.0 101.023399 348.0 109.2649 117.0 113.023499 985.0 118.812798 122.0 120.702698 129.0 131.034103 800.0 132.695999 116.0 143.034393 245.0 149.0448 974.0 161.044907 157.0 186.539795 128.0 191.055603 438.0 221.066803 465.0 233.066193 146.0 258.348297 114.0 271.080902 139.0 293.046295 132.0 293.088287 195.0 305.695007 134.0 337.076691 999.0 353.109009 250.0 485.1492 160.0 520.887817 133.0 544.684082 158.0 943.279114 473.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354203 PEPMASS=381.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Turanose - 40.0 eV (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354203 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354203 SCANS=32664 57.0345 106.0 58.335899 67.0 59.013699 142.0 71.014 235.0 78.959198 163.0 79.223503 75.0 80.965302 192.0 83.0504 317.0 85.029602 178.0 87.008904 133.0 89.024696 253.0 96.960297 517.0 99.045502 104.0 101.024597 204.0 103.920601 91.0 104.621101 78.0 113.024597 558.0 116.928299 80.0 122.935204 76.0 127.040298 795.0 127.076797 149.0 127.6884 85.0 135.031601 196.0 138.980392 79.0 142.784195 80.0 145.050797 126.0 171.0672 99.0 177.306198 82.0 183.067001 353.0 201.077499 166.0 221.140701 68.0 235.083298 79.0 239.736603 78.0 250.464996 70.0 253.092697 130.0 271.031403 144.0 271.533691 152.0 304.142914 71.0 317.103088 89.0 329.043396 80.0 335.13501 999.0 381.062714 132.0 381.141693 226.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354204 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of N-Methyl-D-glucamine (delta mass: 277.2442 Da; putative annotation: N/A; putative formula: C18H31NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T3_Pre:scan:13428 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354204 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354204 SCANS=32665 58.052502 67.0 58.2971 75.0 59.013199 440.0 60.0042 71.0 65.225899 78.0 66.840103 63.0 70.584602 83.0 71.013397 264.0 71.286201 78.0 72.252602 85.0 73.029099 348.0 75.008301 106.0 78.404404 87.0 80.211098 75.0 81.8778 78.0 81.982101 90.0 83.013496 81.0 85.029297 87.0 89.0242 360.0 89.467201 74.0 91.912498 161.0 101.024399 499.0 102.091003 77.0 106.158501 90.0 107.189499 86.0 113.0243 112.0 124.4487 85.0 133.184601 91.0 139.076599 120.0 140.047501 87.0 143.021698 90.0 150.834396 98.0 163.306793 94.0 275.238586 100.0 279.2323 432.0 280.236603 316.0 293.24881 539.0 294.252594 112.0 315.462494 87.0 321.244293 121.0 471.347198 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354205 PEPMASS=259.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 96.0208 Da; putative annotation: N/A; putative formula: C5H4O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:2009 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354205 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354205 SCANS=32666 57.0359 474.0 59.014 434.0 73.0298 107.0 81.033897 339.0 83.016098 343.0 85.028801 810.0 87.006699 351.0 87.043999 234.0 99.046501 999.0 111.004601 925.0 113.0233 133.0 115.0392 538.0 123.047401 557.0 125.022797 842.0 143.039703 675.0 167.033493 649.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354206 PEPMASS=875.608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 696.5517 Da; putative annotation: N/A; putative formula: C45H76O3S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:729_SFG-GM_n:scan:6688 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354206 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354206 SCANS=32667 84.906799 111.0 89.023697 999.0 101.0233 694.0 113.023399 325.0 119.033699 300.0 143.0336 140.0 179.055298 123.0 197.211899 157.0 294.45929 143.0 305.048309 429.0 617.342285 146.0 658.603577 174.0 659.613525 518.0 758.012329 141.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354207 PEPMASS=489.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Mannose (delta mass: 310.251 Da; putative annotation: N/A; putative formula: C19H34O3) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000089061:Soil_F5E_neg:scan:3895 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354207 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354207 SCANS=32668 57.0336 136.0 59.012798 669.0 68.994698 452.0 69.033501 67.0 71.012802 324.0 71.049301 89.0 72.992104 94.0 73.028503 314.0 83.049004 69.0 85.028603 135.0 87.007698 199.0 89.023201 64.0 92.994598 81.0 97.028503 95.0 97.0644 63.0 99.007698 126.0 101.023201 324.0 109.064903 137.0 112.984596 999.0 113.023201 103.0 125.023102 174.0 125.060402 66.0 139.075104 86.0 143.033493 69.0 149.060806 65.0 163.039398 66.0 163.075897 86.0 216.989502 80.0 267.233185 86.0 285.244385 457.0 303.294586 132.0 316.985199 104.0 318.980408 66.0 327.25531 83.0 364.97879 87.0 366.980499 111.0 373.2742 101.0 380.976196 64.0 388.980011 63.0 428.979492 87.0 429.284698 660.0 430.289886 173.0 430.975189 85.0 445.292114 113.0 447.297485 798.0 448.301697 201.0 452.978699 97.0 455.276489 62.0 489.28891 248.0 489.351105 251.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354208 PEPMASS=561.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of MALTOTRIOSE (delta mass: 58.0043 Da; putative annotation: N/A; putative formula: C2H2O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS2081:PPL3_neg-rf:scan:6174 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354208 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354208 SCANS=32669 61.988499 107.0 70.031303 92.0 73.0252 107.0 75.008102 92.0 89.025101 107.0 97.024803 107.0 99.045197 92.0 101.029999 92.0 102.275497 92.0 107.031197 92.0 115.040199 92.0 119.035797 92.0 129.021103 92.0 135.035995 92.0 141.007706 107.0 143.044403 214.0 146.046906 92.0 147.037003 92.0 149.044495 92.0 160.560593 107.0 161.043503 999.0 162.119003 92.0 162.805099 92.0 163.988907 92.0 170.537506 92.0 179.048706 428.0 197.097107 92.0 216.988098 107.0 219.0383 107.0 221.066803 214.0 231.048203 92.0 231.488495 92.0 247.122406 92.0 249.068207 92.0 263.068787 107.0 281.083191 107.0 319.089813 107.0 359.058105 107.0 418.984894 92.0 430.926697 107.0 441.07431 107.0 465.081909 107.0 501.140198 214.0 518.913513 92.0 543.028625 92.0 543.159607 107.0 560.850891 92.0 561.060608 107.0 561.190491 107.0 561.410217 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354209 PEPMASS=473.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of TURANOSE (delta mass: 132.0217 Da; putative annotation: N/A; putative formula: CH4N6S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090920:P31_NEG:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354209 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354209 SCANS=32670 51.0327 151.0 52.555099 183.0 59.0126 733.0 68.996803 391.0 69.033302 349.0 69.861 680.0 69.8647 260.0 71.012604 841.0 85.028 999.0 96.780098 223.0 101.0233 262.0 121.028297 264.0 136.035995 152.0 138.681305 145.0 149.023895 164.0 179.033203 192.0 182.375595 161.0 223.060303 605.0 303.049103 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354210 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of SUCROSE (delta mass: 78.0629 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_101:scan:3474 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354210 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354210 SCANS=32671 51.396702 162.0 57.033401 747.0 59.012699 999.0 71.049004 294.0 72.992401 342.0 73.028503 412.0 77.055099 147.0 85.028099 309.0 87.007301 514.0 95.049004 166.0 96.959 316.0 97.064598 251.0 99.043701 256.0 111.044098 196.0 113.022499 203.0 121.063301 249.0 125.059303 249.0 126.904602 304.0 135.081299 263.0 137.095703 203.0 149.060196 191.0 161.094299 170.0 187.109695 195.0 243.175095 274.0 269.190491 185.0 287.201599 275.0 313.175507 243.0 339.397614 176.0 375.197113 231.0 419.178009 275.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354211 PEPMASS=258.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 61.946 Da; putative annotation: N/A; putative formula: H-2O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3634 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354211 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354211 SCANS=32672 79.957199 122.0 80.965103 117.0 107.0504 31.0 135.045197 209.0 135.064697 23.0 177.038803 105.0 178.050903 100.0 179.035507 339.0 179.054504 999.0 187.007095 184.0 215.001907 92.0 217.119598 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354212 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of GLUCURONIC ACID (delta mass: 147.0691 Da; putative annotation: N/A; putative formula: C9H9NO) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep2:scan:5078 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354212 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354212 SCANS=32673 59.012699 820.0 61.0168 103.0 69.595497 106.0 71.012802 645.0 72.016098 110.0 73.028503 163.0 74.023697 129.0 74.637604 94.0 79.908699 94.0 85.028397 219.0 87.008003 115.0 88.039803 151.0 89.023499 999.0 90.026802 255.0 99.007797 206.0 101.023598 220.0 101.714897 102.0 105.415298 106.0 113.023499 241.0 114.054901 191.0 128.034302 389.0 131.034805 116.0 159.940704 114.0 164.071793 112.0 178.087006 132.0 198.289307 98.0 206.081497 226.0 207.087097 155.0 208.090698 159.0 221.751801 197.0 268.149506 191.0 296.116699 415.0 299.352692 108.0 306.195709 111.0 340.103302 398.0 340.140411 366.0 340.188293 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354213 PEPMASS=530.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 381.1639 Da; putative annotation: N/A; putative formula: C18H28N3O2PS) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087375:CVS_neg_rep3:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354213 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354213 SCANS=32674 59.012901 54.0 71.0131 76.0 74.023804 47.0 74.590897 23.0 79.270203 22.0 89.023697 82.0 101.023399 391.0 113.023201 46.0 114.055 999.0 116.0345 35.0 116.071198 36.0 119.033997 27.0 126.055397 23.0 127.035599 23.0 128.034195 95.0 131.034393 53.0 142.050705 44.0 149.0448 28.0 154.050507 46.0 158.0448 26.0 161.045105 44.0 170.045502 50.0 179.055695 32.0 182.0457 32.0 185.057495 24.0 186.076294 126.0 188.055801 32.0 195.876602 19.0 200.057098 40.0 206.048492 39.0 214.074203 21.0 215.266296 22.0 223.029205 20.0 253.093994 27.0 284.014404 19.0 306.193604 131.0 317.147095 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354214 PEPMASS=371.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 106.0841 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354214 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354214 SCANS=32675 57.0345 95.0 59.013802 111.0 71.013802 112.0 73.029404 81.0 78.959099 65.0 81.034599 55.0 83.050102 92.0 85.029404 164.0 95.050003 55.0 96.969597 54.0 97.029404 106.0 97.065804 56.0 101.0243 104.0 108.021599 65.0 109.029503 54.0 111.045097 126.0 113.0243 305.0 122.037201 74.0 123.081703 52.0 124.016502 86.0 125.060699 50.0 125.097099 180.0 137.097198 99.0 139.0401 126.0 149.097198 65.0 153.092194 81.0 163.113297 67.0 171.102707 484.0 179.107697 72.0 181.087006 122.0 181.123505 70.0 185.118301 85.0 191.107697 112.0 199.097595 666.0 201.113297 111.0 207.102402 137.0 209.118393 52.0 213.113205 166.0 219.102798 60.0 221.118301 55.0 225.113205 212.0 235.097305 198.0 237.113495 89.0 251.092606 52.0 253.108093 372.0 265.108093 192.0 283.118408 56.0 335.149902 112.0 371.171112 999.0 371.207214 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354215 PEPMASS=613.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 452.1327 Da; putative annotation: N/A; putative formula: C22H28O6S2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092720:NEHLA_2_neg_13:scan:2756 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354215 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354215 SCANS=32676 57.033699 135.0 59.012901 238.0 69.033699 153.0 71.012802 159.0 72.992302 287.0 73.028397 830.0 75.007896 196.0 78.958397 142.0 79.956299 575.0 80.964203 999.0 81.0336 136.0 83.013 131.0 85.028702 167.0 87.008003 287.0 87.044197 167.0 95.049599 148.0 97.028801 319.0 99.008003 361.0 99.044403 218.0 101.023697 237.0 107.050003 156.0 109.0289 212.0 109.065201 145.0 111.008102 312.0 111.0439 179.0 113.023598 250.0 115.0392 145.0 116.927803 433.0 121.065201 174.0 123.044701 164.0 125.023804 293.0 125.059799 191.0 137.059998 244.0 139.039307 218.0 141.055801 188.0 143.034805 156.0 149.060104 184.0 151.039597 154.0 155.0345 155.0 160.841599 208.0 163.075699 183.0 165.055496 259.0 177.055801 134.0 179.070801 162.0 205.086502 130.0 217.085297 144.0 219.101303 796.0 229.087494 130.0 303.152405 178.0 613.206116 513.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354216 PEPMASS=689.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of METHYL GALACTOSIDE (delta mass: 496.2173 Da; putative annotation: N/A; putative formula: C22H32N4O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092487:S76_neg_1:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354216 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354216 SCANS=32677 55.018002 72.0 57.0336 43.0 59.012901 880.0 69.0336 32.0 71.013 267.0 72.992104 42.0 73.028603 266.0 81.033699 49.0 83.012901 336.0 84.020599 38.0 85.028603 999.0 85.034599 33.0 86.000099 47.0 87.007797 70.0 89.023499 73.0 95.013 48.0 97.028702 50.0 99.007896 81.0 99.044296 68.0 101.023399 164.0 103.039101 60.0 109.028503 132.0 113.023697 63.0 115.039101 120.0 123.008102 55.0 125.023499 91.0 127.039101 100.0 131.033707 66.0 133.050201 84.0 139.003006 100.0 140.010895 38.0 141.018707 35.0 141.054993 153.0 145.049805 46.0 155.033997 75.0 157.049896 77.0 167.034698 47.0 173.045105 43.0 175.060501 114.0 185.045502 41.0 217.071106 84.0 235.082504 75.0 261.098114 177.0 300.0849 71.0 335.13501 56.0 476.152008 33.0 477.160492 52.0 511.20401 346.0 512.208984 44.0 571.223999 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354217 PEPMASS=271.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Sedoheptulosan (delta mass: 80.0266 Da; putative annotation: N/A; putative formula: C5H4O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002798:URINEDDA3_1_C18neg:scan:2383 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354217 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354217 SCANS=32678 57.0331 19.0 58.0047 29.0 59.012501 28.0 65.985901 14.0 67.017502 50.0 69.032997 25.0 71.012398 44.0 71.313698 15.0 71.534203 13.0 80.102402 17.0 81.033096 18.0 81.198997 14.0 83.048599 18.0 83.311897 14.0 85.028099 453.0 85.999298 103.0 87.007202 26.0 93.033096 341.0 97.028 28.0 99.007004 20.0 109.028397 38.0 111.006897 20.0 111.043602 115.0 117.032799 33.0 117.9291 17.0 119.048798 65.0 125.022797 30.0 126.030701 65.0 137.0233 70.0 139.038605 46.0 145.060898 25.0 147.044006 122.0 155.034897 30.0 161.0233 697.0 173.044693 165.0 191.034103 791.0 198.864502 18.0 202.259598 18.0 205.013702 20.0 248.916901 16.0 270.993195 139.0 271.082489 999.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354218 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 157.0938 Da; putative annotation: N/A; putative formula: CH7N11O-1) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4374 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354218 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354218 SCANS=32679 71.194099 11.0 88.040298 566.0 101.071999 18.0 111.019798 78.0 114.056099 21.0 145.061905 15.0 147.667404 11.0 156.077499 64.0 157.061905 10.0 164.071793 20.0 179.046295 17.0 183.614304 10.0 203.082596 218.0 207.077606 15.0 215.083496 13.0 231.1129 48.0 233.092896 32.0 248.140396 43.0 260.141205 12.0 292.095306 11.0 292.102814 10.0 292.130402 999.0 322.140594 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354219 PEPMASS=569.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Sorbitol (delta mass: 388.1738 Da; putative annotation: N/A; putative formula: C18H28O9) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000083300:BP000096857_n:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354219 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354219 SCANS=32680 59.012299 296.0 60.106899 94.0 60.1208 96.0 71.0121 127.0 73.027901 587.0 81.318398 103.0 83.012199 364.0 89.023003 145.0 101.022797 166.0 101.663498 109.0 108.378998 121.0 125.095802 154.0 128.991196 107.0 154.998001 294.0 163.058899 133.0 170.021393 670.0 199.133194 267.0 243.123505 999.0 273.202393 117.0 325.973206 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354220 PEPMASS=332.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of Levodopa - 30.0 eV (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000090678:HBH0622_14a_NEG:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354220 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354220 SCANS=32681 50.6339 12.0 72.992104 13.0 79.956398 27.0 80.964203 27.0 107.048698 30.0 109.028503 44.0 111.0075 29.0 122.059898 25.0 124.075401 18.0 133.028595 49.0 135.043793 81.0 136.076004 55.0 137.023407 33.0 146.060303 23.0 151.0392 33.0 154.086395 27.0 161.023499 21.0 177.018997 53.0 178.027206 21.0 179.020096 22.0 179.034302 999.0 181.050705 15.0 219.318497 77.0 226.089294 16.0 230.4776 13.0 280.594086 13.0 281.024597 12.0 288.056091 17.0 288.090302 25.0 288.129211 18.0 288.19809 16.0 303.077209 27.0 303.171387 13.0 314.101501 22.0 332.114899 753.0 332.149109 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354221 PEPMASS=372.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of 8-Bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (delta mass: 123.7872 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000092604:MGC2301314_JF_TARA_TREC_SPE_DOM_003_Z00_PPL_Blank_b_Neg:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354221 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354221 SCANS=32682 51.1376 26.0 55.407501 26.0 60.641602 27.0 61.209801 26.0 62.422901 26.0 78.003799 27.0 78.9179 999.0 80.915901 522.0 81.562103 32.0 124.873199 27.0 185.837708 29.0 218.438507 64.0 218.4646 217.0 248.996399 58.0 269.003601 37.0 290.866302 80.0 292.866211 84.0 303.153015 66.0 328.865295 35.0 372.79071 258.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354222 PEPMASS=162.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-RIBOSE (delta mass: 13.0032 Da; putative annotation: N/A; putative formula: N/A) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002044:NHF12_NEG:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354222 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354222 SCANS=32683 51.616901 81.0 55.610298 87.0 57.095299 84.0 57.153999 85.0 58.730598 94.0 62.752399 93.0 64.353203 93.0 66.412498 108.0 66.641502 94.0 68.631302 96.0 69.140999 121.0 71.013 341.0 71.051697 90.0 72.016403 360.0 73.028603 252.0 74.032097 203.0 82.037102 107.0 84.016602 104.0 84.343803 91.0 84.635597 91.0 85.028603 396.0 86.032204 999.0 88.259499 104.0 92.694603 96.0 96.016296 223.0 102.026901 141.0 111.884102 106.0 114.026901 327.0 126.591202 116.0 131.0336 111.0 132.037506 465.0 142.880493 92.0 161.186401 83.0 162.047607 325.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354223 PEPMASS=884.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.4013 Da; putative annotation: N/A; putative formula: C34H51N13O2S) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002452:662_SFG-WM_n:scan:6478 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354223 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354223 SCANS=32684 85.330002 48.0 89.023499 999.0 101.023399 793.0 112.719803 55.0 113.023499 372.0 119.034103 219.0 131.033997 56.0 143.034103 80.0 144.725204 51.0 150.904694 47.0 179.056107 84.0 190.942993 46.0 239.237701 61.0 280.264709 218.0 305.048615 90.0 308.260712 69.0 349.3479 92.0 395.3479 61.0 420.383606 170.0 428.182587 52.0 658.613403 462.0 820.156616 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354224 PEPMASS=886.663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-Fructose (delta mass: 707.6065 Da; putative annotation: N/A; putative formula: C43H81NO6) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002880:C30_PlantLipidome_K5_neg2_BR1:scan:10692 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354224 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354224 SCANS=32685 69.132004 22.0 70.413803 151.0 71.012299 73.0 71.957703 22.0 81.797897 24.0 84.344902 24.0 89.022903 217.0 93.403702 24.0 93.408798 55.0 96.958298 23.0 101.023003 93.0 102.420502 25.0 113.022903 63.0 119.033699 154.0 143.033905 48.0 161.044403 42.0 161.194702 25.0 170.800507 25.0 179.054993 131.0 381.339203 50.0 404.519409 24.0 436.378998 288.0 488.308289 27.0 493.887085 28.0 660.597229 49.0 678.601807 63.0 722.659912 27.0 727.527527 30.0 840.656982 999.0 840.783813 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354225 PEPMASS=850.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 591.5821 Da; putative annotation: N/A; putative formula: C36H73N5O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MTBLS1707:QC27_MSMS_850_950:scan:3440 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354225 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354225 SCANS=32686 59.013 31.0 59.101799 30.0 61.692501 30.0 70.708298 26.0 78.958504 614.0 82.3694 28.0 96.959801 74.0 118.020302 32.0 152.995804 140.0 159.513107 32.0 163.013199 31.0 168.043304 37.0 178.005203 32.0 224.069397 58.0 241.011993 179.0 253.253006 41.0 255.232697 130.0 269.249908 197.0 276.867615 31.0 283.265503 189.0 298.642303 32.0 327.233185 47.0 329.248688 999.0 329.398987 36.0 330.252991 234.0 353.912598 38.0 457.366211 38.0 478.330902 78.0 680.746277 36.0 790.577026 159.0 791.576904 69.0 849.590515 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354226 PEPMASS=291.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME=Conjugate of D-SEDOHEPTULOSE (delta mass: 82.0417 Da; putative annotation: N/A; putative formula: C5H6O) [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=MSV000087609:T26_Pre:scan:5636 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354226 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354226 SCANS=32687 54.785301 97.0 56.411098 119.0 59.013 779.0 61.6605 113.0 63.3531 106.0 63.5975 110.0 64.241402 117.0 64.928703 111.0 68.017403 107.0 71.0131 868.0 79.820999 125.0 81.779099 132.0 81.878998 175.0 85.028999 349.0 85.7733 119.0 89.023903 999.0 91.913696 182.0 92.310898 145.0 92.827904 113.0 93.090401 120.0 94.304497 120.0 99.045097 118.0 101.024101 733.0 101.324699 116.0 104.300499 112.0 108.745499 133.0 113.024399 453.0 114.540703 106.0 119.035004 327.0 121.103699 131.0 124.436501 113.0 137.315002 134.0 150.785599 118.0 159.029602 167.0 180.427505 130.0 186.252899 148.0 187.5466 127.0 194.178101 123.0 204.505707 125.0 233.032303 130.0 234.796707 125.0 237.510605 118.0 248.213196 170.0 252.365295 147.0 END IONS BEGIN IONS TITLE=CCMSLIB00017354227 PEPMASS=195.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-CONJUGATED-METABOLOME-NEGATIVE NAME="Conjugate of ""4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040"" (delta mass: 26.8561 Da; putative annotation: N/A; putative formula: N/A)" [M-H]- PI=Pieter C. Dorrestein DATACOLLECTOR=Shipei Xing SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=ST002558:QC06_Hilic_neg:scan:5858 SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00017354227 USI=mzspec:GNPS:GNPS-CONJUGATED-METABOLOME-NEGATIVE:accession:CCMSLIB00017354227 SCANS=32688 61.9897 55.0 66.010597 19.0 67.029198 14.0 79.955498 10.0 93.012001 28.0 109.041 18.0 114.016098 25.0 116.928802 38.0 117.930298 102.0 130.033905 27.0 154.028198 58.0 159.892303 15.0 160.892395 473.0 169.057693 61.0 177.894104 999.0 178.906494 16.0 180.101105 16.0 195.907104 33.0 196.049393 49.0 END IONS